metabolite_name nist1 q3June2014_1a chearplasma_1a chearplasma_1b csfpool_1a csfpool_1b C-Z9710-CF-00 C-Z6TH7-CF-00 C-Z6KC7-CF-00 C-Z5ZP5-CF-00 C-Z5C40-CF-00 C-Z4VY2-CF-00 C-Z4P81-CF-00 C-Z4GT8-CF-00 C-Z37B6-CF-00 C-Z2NR0-CF-00 C-Z2KL6-CF-00 C-Z1J67-CF-00 C-Z1F87-CF-00 C-Z0SF5-CF-00 C-Z0FN0-CF-00 C-YZMF0-CF-00 C-YZAT1-CF-00 C-YYLK2-CF-00 csfpool_1c csfpool_1d C-YXV03-CF-00 C-YV9R3-CF-00 C-YV4Q0-CF-00 C-YU065-CF-00 C-YR3D8-CF-00 C-YQH37-CF-00 C-YQ1S9-CF-00 C-YNEC1-CF-00 C-YMGH1-CF-00 C-YLS60-CF-00 C-YLN57-CF-00 C-YLA01-CF-00 C-YK257-CF-00 C-YJWJ6-CF-00 C-YJVP4-CF-00 C-YJ8D0-CF-00 C-YGTY3-CF-00 C-YGLF3-CF-00 csfpool_1e csfpool_1f chearplasma_1c chearplasma_1d q3June2014_1b q3June2014_2a chearplasma_2a chearplasma_2b csfpool_2a csfpool_2b C-YG843-CF-00 C-YG4W0-CF-00 C-YF233-CF-00 C-YEQ00-CF-00 C-YEKS9-CF-00 C-YE482-CF-00 C-YDDR1-CF-00 C-YD9D2-CF-00 C-YD1P4-CF-00 C-YD0Y5-CF-00 C-YCSA6-CF-00 C-YCDW3-CF-00 C-YC966-CF-00 C-YBVQ0-CF-00 C-YBQ56-CF-00 C-YBLC1-CF-00 C-YB2N2-CF-00 C-YAMT4-CF-00 csfpool_2c csfpool_2d C-YAH40-CF-00 C-Y9YT0-CF-00 C-Y9EN3-CF-00 C-Y86M3-CF-00 C-Y7VP6-CF-00 C-Y7AJ0-CF-00 C-Y6Y13-CF-00 C-Y60G6-CF-00 C-Y5NL7-CF-00 C-Y5DA1-CF-00 C-Y4E91-CF-00 C-Y4A79-CF-00 C-Y3S99-CF-00 C-Y3AC5-CF-00 C-Y1L25-CF-00 C-Y0579-CF-00 C-Y02W2-CF-00 C-XZHY4-CF-00 csfpool_2e csfpool_2f chearplasma_2c chearplasma_2d q3June2014_2b q3June2014_3a chearplasma_3a chearplasma_3b csfpool_3a csfpool_3b C-XX6J9-CF-00 C-XWVE1-CF-00 C-XWHF3-CF-00 C-XVG12-CF-00 C-XV1S9-CF-00 C-XUXR5-CF-00 C-XUWS3-CF-00 C-XUJF5-CF-00 C-XTRX9-CF-00 C-XSRV6-CF-00 C-XS193-CF-00 C-XR6V7-CF-00 C-XR6R6-CF-00 C-XQQ05-CF-00 C-XPYG9-CF-00 C-XP6C3-CF-00 C-XM3V1-CF-00 C-XM0D3-CF-00 csfpool_3c csfpool_3d C-XLGH4-CF-00 C-XKRU6-CF-00 C-XHD99-CF-00 C-XGTT5-CF-00 C-XEA72-CF-00 C-XDCN1-CF-00 C-XCVE5-CF-00 C-XCU28-CF-00 C-XBXF3-CF-00 C-XBVS6-CF-00 C-XB7F6-CF-00 C-XAKS9-CF-00 C-XA870-CF-00 C-XA7K7-CF-00 C-X7WK7-CF-00 C-X7R50-CF-00 C-X7AU7-CF-00 C-X78G7-CF-00 csfpool_3e csfpool_3f chearplasma_3c chearplasma_3d q3June2014_3b q3June2014_4a chearplasma_4a chearplasma_4b csfpool_4a csfpool_4b C-X70K6-CF-00 C-X6UX2-CF-00 C-X6NS0-CF-00 C-X66K2-CF-00 C-X65W7-CF-00 C-X5XU8-CF-00 C-X5P15-CF-00 C-X5MV7-CF-00 C-X5GG6-CF-00 C-X55T5-CF-00 C-X43B0-CF-00 C-X2G11-CF-00 C-X2C64-CF-00 C-X1NY8-CF-00 C-X1BV7-CF-00 C-X0RN0-CF-00 C-X0LF4-CF-00 csfpool_4c csfpool_4d C-WYEH8-CF-00 C-WXNN7-CF-00 C-WXJQ5-CF-00 C-WXGE4-CF-00 C-WXAL5-CF-00 C-WX0F5-CF-00 C-WWY21-CF-00 C-WW0Q4-CF-00 C-WV7M8-CF-00 C-WUS96-CF-00 C-WTKE9-CF-00 C-WSMA8-CF-00 C-WRZP5-CF-00 C-WRW40-CF-00 C-WQZA0-CF-00 C-WPSW1-CF-00 csfpool_4e csfpool_4f chearplasma_4c chearplasma_4d q3June2014_4b nist2 chemical_ID Name Adduct MatchCategory InChiKey mz time MSIcategory Factors Description:NIST SRM 1950 Description:Q-Std Plasma pool Description:CHEAR Plasma Description:CHEAR Plasma Description:CSF Pool Description:CSF Pool Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Pool Description:CSF Pool Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Pool Description:CSF Pool Description:CHEAR Plasma Description:CHEAR Plasma Description:Q-Std Plasma pool Description:Q-Std Plasma pool Description:CHEAR Plasma Description:CHEAR Plasma Description:CSF Pool Description:CSF Pool Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Pool Description:CSF Pool Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Pool Description:CSF Pool Description:CHEAR Plasma Description:CHEAR Plasma Description:Q-Std Plasma pool Description:Q-Std Plasma pool Description:CHEAR Plasma Description:CHEAR Plasma Description:CSF Pool Description:CSF Pool Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Pool Description:CSF Pool Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Pool Description:CSF Pool Description:CHEAR Plasma Description:CHEAR Plasma Description:Q-Std Plasma pool Description:Q-Std Plasma pool Description:CHEAR Plasma Description:CHEAR Plasma Description:CSF Pool Description:CSF Pool Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Pool Description:CSF Pool Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Study Sample Description:CSF Pool Description:CSF Pool Description:CHEAR Plasma Description:CHEAR Plasma Description:Q-Std Plasma pool Description:NIST SRM 1950 85.0284_265.2 1039449.786 774551.7339 1383986.868 1580613.292 1624854.265 970705.8503 985233.5328 1197864.304 2186513.181 574043.6333 1579194.767 1026770.533 2264014.156 1180226.747 944894.7717 1204793.182 1066549.778 1424556.582 966874.8454 744238.1246 595146.5629 1319525.977 1607032.691 865674.7115 1657424.34 1497593.697 1084567.369 940472.2479 1385568.074 920099.5161 1692754.392 1380904.996 610685.8013 552653.2116 1639288.872 1161748.849 548879.8118 1515273.124 1418922.485 705891.5393 1262734.03 365624.1675 1114472.675 848559.0672 1162738.003 1449268.631 1090443.354 1277137.968 907967.7785 1775658.786 516714.0696 1952556.927 1434578.179 1325761.587 1833496.09 856259.9828 1399027.312 1173597.495 1228400.511 2312707.288 1193703.018 1638208.888 1454983.934 1531582.298 961488.8323 1844896.135 442739.7595 942223.5204 1197431.474 1316352.225 1386889.535 1357819.357 1377357.949 1046998.888 959564.5889 791480.0462 1012037.829 978065.8446 852009.4106 884660.7501 1795528.636 1188445.822 1050005.596 562231.8282 946580.3334 880991.2117 970867.7953 907153.4006 1133159.55 873036.0008 1240783.989 595399.0154 1028476.948 802899.2086 786607.0721 779842.1343 1033861.069 572502.6368 1008741.93 607442.7742 390150.0126 486153.1222 700103.5157 959276.9629 1218127.743 326363.5847 762706.9638 1396251.665 865331.5574 3051160.258 669877.6827 976401.5455 1086928.884 1752825.379 1309512.227 1162251.066 933636.1272 1267663.568 1790432.525 806490.8256 1572164.956 852584.2001 1036977.314 814934.2184 1396821.737 1182007.428 1103439.959 1259461.976 1067890.517 786375.366 1016377.654 1329716.16 1126396.972 1599497.993 1311075.122 1636949.811 1093260.328 1462755.143 829776.1104 1021181.832 813458.196 859087.5862 1682937.898 1032556.853 947931.5667 1074877.522 802916.0481 586439.9874 1419850.959 1906694.902 1520328.069 1276537.227 808404.807 784593.6101 1221909.937 0 998263.3966 1087397.298 954973.4086 855788.253 847381.0144 1014751.251 0 0 0 947489.7079 916123.9435 703220.5163 1536965.833 1038417.535 600877.9332 574744.7175 1435610.159 911356.3437 973596.3485 1567126.865 553937.1766 1652558.892 1102863.946 937403.4746 676259.8416 1018175.11 913571.8353 1293715.577 1489333.446 1151895.95 1307659.501 1340516.19 1527824.716 1414740.837 1918651.834 C02648;C06144;C17601;C17602 4-Hydroxy-2-butynal;4-Hydroxybut-2-ynal;3-Butynoate;But-3-ynoate;2(5H)-Furanone;gamma-Crotonolactone;Butenolide;2(3H)-Furanone;alpha-Crotonolactone M+H;M+H;M+H;M+H Multiple NA;NA;InChIKey=VIHAEDVKXSOUAT-UHFFFAOYSA-N;NA 85.0284 265.2 3;3;3;3 85.0284_48.5 3649237.85 1428243.452 1561502.274 1981266.274 2018857.49 3214594.847 1835136.403 2670270.635 1486004.258 4538571.7 2719895.832 3599303.241 4605687.251 3351785.702 1170892.604 1152779.779 1184302.53 833918.4286 2258893.589 3590820.91 4731402.639 2409893.269 3833526.988 2482926.365 1410019.822 822582.3792 2149648.588 5604414.498 1711348.179 1913206.497 1670908.854 1718242.492 1799652.164 2059518.425 1273581.879 5816879.516 5125413.04 1838695.907 2536159.596 2450765.715 2452023.842 2385101.569 1805021.015 2054271.599 2087674.949 1302418.38 1235483.765 1427617.053 1802360.013 2007980.168 2994146.302 2485832.496 2561844.818 4271709.222 1699917.038 4029535.496 1913852.676 2416300.139 1487872.683 5212738.766 2280150.705 1703631.913 2442228.815 1521812.472 2019453.021 1556794.767 1641124.22 3622831.99 3205900.152 3013824.879 890169.9033 1314555.465 3463691.723 1877707.83 1890805.963 2752265.902 789179.7469 1326463.723 2078905.823 2745504.245 1335121.775 1940996.786 3680916.878 2708700.649 1562683.85 4936484.933 1662679.095 1731096.319 1655647.733 4395535.087 2959840.914 4095203.847 1892676.973 2704802.446 1888165.677 438122.1518 1431256.893 1888651.885 1713828.941 1989278.078 2512125.077 3331257.334 5988946.699 1852515.464 3894582.844 816846.6694 2423576.391 2010426.513 2009657.737 3089096.759 1813464.231 2064646.505 2161384.706 2900087.688 2466365.169 3452860.247 1216169.997 2081944.364 2537807.008 1607538.932 2512459.448 1562207.915 1783501.256 2613719.329 2754226.576 2166970.149 2152938.013 1547940.657 3088251.184 3957522.459 1380916.538 1671117.356 2664937.864 1936943.399 3053925.247 1341409.631 4133076.372 2340663.953 4126897.411 789421.2075 2161943.171 4296071.899 1366099.872 1114010.584 1561726.642 1706003.449 2823657.246 993874.0609 2348244.44 2453278.018 1634983.73 2470544.731 2426631.304 2644921.721 3797431.258 1854266.172 1272182.116 1996890.59 1649449.932 2549885.321 3566117.091 2295772.897 1298048.972 755886.5219 2202607.006 1767464.895 1054704.095 2016747.682 4154146.513 1998096.474 1380703.878 1476697.733 1983350.323 4014560.868 2802344.484 4287971.842 1475841.955 1501720.334 963291.1082 4977899.138 3655454.181 4054748.528 1501834.55 3613165.206 2208972.637 2037255.844 3330306.108 625184.6969 2228259.324 1541264.041 5230788.393 C02648;C06144;C17601;C17602 4-Hydroxy-2-butynal;4-Hydroxybut-2-ynal;3-Butynoate;But-3-ynoate;2(5H)-Furanone;gamma-Crotonolactone;Butenolide;2(3H)-Furanone;alpha-Crotonolactone M+H;M+H;M+H;M+H Multiple NA;NA;InChIKey=VIHAEDVKXSOUAT-UHFFFAOYSA-N;NA 85.0284 48.5 3;3;3;3 85.0478_78.8 2810792.158 1649304.298 1877807.541 1919030.446 4941923.684 4888533.178 1665967.772 3038196.331 7183914.353 4901082.741 6344036.77 14542202.98 28831790.65 4354696.399 3786925.29 9369699.154 7217167.355 1718950.972 3877344.58 5806824.955 5456357.959 4289014.848 11033613.21 6384487.403 4828316.566 4652862.121 11428561.56 6234134.766 8105852.206 6895117.867 7695958.462 4202115.506 7961269.244 8016447.604 5619339.472 11756887.02 11390871.43 15491766.98 6207848.311 7768012.894 9793109.44 10375795.53 4787881.438 6878947.871 4604380.758 4541282.589 1656078.521 1519784.21 1650942.468 3511180.614 3779559.373 3779828.249 3460119.169 3457933.709 5529181.785 3901570.135 5829392.154 4984049.437 5338171.208 13996439.44 5741092.055 7126919.326 10972421.16 6403971.302 6833049.068 5117439.111 3896805.13 8145387.163 7199716.624 9300134.933 5983272.056 4468607.537 3192468.589 3279009.306 6833297.332 6769473.218 4981967.958 5476495.396 4485238.754 6557746.915 6450515.083 4736225.816 7497968.57 12901070.72 5764425.78 34494350.09 7004012.723 4980885.072 5191422.662 7405208.951 4483548.591 6826670.502 4817127.837 4500944.289 3252032.839 3452307.626 3261419.182 2087810.255 2312615.104 2289741.685 1964117.232 1950383.812 6083945.401 4107887.368 20730890.37 4381504.339 8162476.567 3969257.801 4296735.405 8625940.756 13676294.79 4779511.562 5017089.566 5740058.244 6154985.96 4739896.731 4705113.496 6494587.413 7284549.122 6920813.834 1861386.826 1795169.574 8130273.258 7885817.734 16401535.85 6786424.208 7776353.578 5040333.76 16024834.99 19547814.29 5445112.206 7190426.155 11263898.18 4101606.907 17496015.26 3870954.706 4472909.737 6492813.534 4418971.995 3705079.898 3758209.792 3748303.742 2126445.722 1971929.074 2091653.479 1464457.89 1808580.749 1996465.569 1096654.239 1148133.41 3024954.379 2904374.304 3514049.978 2669087.007 6535309.285 4714542.451 5902744.098 14804797.43 7089475.944 12933981.92 4810659.19 9777322.247 6104631.335 17883558.44 12332715.72 7906824.757 4074419.421 1053987.92 1112818.082 5597739.707 7869113.359 14821613.99 3638158.847 7200198.187 14207188.26 11454771.16 7104414.952 6822338.586 10905639.22 7419410.973 17051931.28 10148903.63 5477671.006 6385584.108 11177119.68 3301834.827 3244424.044 1807241.173 1851843.406 1537614.048 6046141.427 - - - - - 85.0478 78.8 4 85.0523_78.9 1139992.499 0 185875.3848 0 1087555.697 0 296751.7978 0 1604159.87 0 1284752.217 1297095.378 2862217.357 529850.5268 559586.0478 0 0 0 0 578287.4252 578188.6315 0 1327602.609 0 0 1410999.913 1147630.219 0 904195.1163 0 1363680.191 0 0 788750.2691 471520.2731 1160369.176 1119593.764 1369088.528 622677.9739 0 0 0 0 0 0 0 294883.1047 331694.3397 0 193803.6042 0 0 1669055.53 0 532884.1445 0 506183.3088 0 0 1355809.219 566649.3753 2434109.997 2147895.281 1429103.977 899030.3974 533269.8715 1466304.168 717723.7488 1193899.993 0 567517.6875 0 0 0 530859.7887 0 394434.1313 572522.2816 0 0 2087299.944 2541869.602 721016.7388 1396624.629 0 3773504.147 0 459919.5765 0 0 0 0 424189.318 0 2243826.241 0 711099.1014 289938.9433 214777.0349 0 0 0 0 0 2101141.753 765313.3954 0 0 0 1581801.739 1444653.49 0 0 0 1190847.928 0 771101.4446 0 0 0 0 334903.9868 1217508.074 781051.0935 1333779.158 0 1459532.275 449925.3095 1324629.989 1943325.477 0 0 0 0 1858936.736 0 0 676014.4501 0 4724552.801 0 0 0 308014.1314 0 0 0 0 0 480140.9795 1703472.091 1205091.924 0 248630.6889 549199.3675 0 0 0 0 0 0 0 0 0 0 0 0 0 56723.85705 0 0 0 0 500526.8793 0 0 851848.8215 0 0 0 1629735.31 998113.8112 0 0 0 261453.9423 339861.851 0 929288.6071 0 1205408.175 - - - - - 85.0523 78.9 4 85.0636_95.4 0 0 0 0 3500385.997 3386478.537 0 0 1491658.661 0 809532.8021 507751.0226 2717648.113 1511808.266 0 2725672.838 0 0 362038.652 78255.33041 1258700.913 0 761603.6742 248635.9509 3380712.711 2851915.1 0 1246231.971 857797.1957 0 457156.0078 0 703346.0952 231441.657 328337.0038 542116.2669 1621277.769 1003908.942 450443.4196 666267.4315 0 2023238.706 1397309.101 1629002.413 4050190.323 3303847.208 0 0 0 0 3092993.404 2859305.859 1208073.306 1395800.17 792436.4316 270913.2513 540162.1326 0 630499.9869 796612.6104 0 619054.7043 2190117.819 0 684486.914 0 163715.4675 1367104.489 0 0 378469.055 0 961656.0412 0 490408.1699 0 238523.2583 0 0 0 0 0 536162.8005 513959.0712 0 0 0 0 0 2936391.565 0 0 3703247.675 3484997.714 1224460.022 1383053.144 0 0 1288895.748 0 645418.8437 474970.153 0 0 2554150.174 797060.6381 0 795202.0419 0 0 469023.562 0 0 0 0 0 824434.9581 0 0 362412.1785 367246.9358 361099.4697 900216.1674 475685.9675 328861.1639 0 0 960358.92 1631081.195 0 0 0 0 0 2257667.11 0 0 710247.918 4943953.033 2383924.423 2259681.592 2667326.821 0 97553.61947 0 0 0 0 590287.9115 342108.7543 921464.0906 0 0 308526.0355 680202.781 3633261.313 2441383.079 0 0 0 3092119.522 2572588.985 2648115.698 5774777.875 0 0 1533300.673 420259.8423 291527.8298 2698708.125 0 0 0 613051.2517 0 0 935179.3173 0 0 992981.2479 1282894.102 568484.1374 0 834666.4512 860691.4373 737768.271 977851.9789 0 0 315727.4864 510822.0215 C20302 Methyldiazonium ion;Methanediazonium M+ACN+H Unique NA 85.0636 95.4 4 85.0729_97.3 0 0 0 0 2476688.472 2126493.205 0 0 0 0 1677195.937 65938.99022 0 438537.0914 0 0 0 0 32968.1637 13730.23136 511205.7774 0 762071.7369 195466.8043 1840997.392 2049868.796 0 0 386870.2291 0 0 1332592.993 0 136278.2486 1218156.249 386279.8407 0 0 0 0 0 0 0 0 0 2432285.892 0 0 0 0 1122727.335 1049306.036 547185.0992 477001.7651 373655.6241 0 469542.6987 472139.728 0 0 0 1692183.154 0 0 0 0 3656481.367 0 0 0 0 0 0 631481.9575 0 0 494277.6077 28990.96936 152230.6132 0 0 0 380759.2873 260504.5354 0 0 0 78498.74845 0 0 0 0 1616245.698 2310299.23 837311.8639 871846.4942 0 0 1225818.309 0 511756.6692 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1002238.467 0 0 0 583206.5452 0 0 489792.6834 0 0 544664.6299 0 0 0 0 0 0 0 0 0 555409.0827 0 666200.0041 818995.1982 862310.3683 0 0 0 0 0 0 0 300117.7204 595519.2454 0 490612.7181 0 796379.4152 0 0 0 0 0 0 0 0 0 0 0 0 325556.5286 328605.2157 0 0 0 0 790181.3933 0 0 848261.1287 0 0 0 0 673602.3939 0 0 0 726848.9405 748262.961 0 0 0 3892263.391 C00218 Methylamine;Methanamine 2M+Na Unique InChIKey=BAVYZALUXZFZLV-UHFFFAOYSA-N 85.0729 97.3 4 85.076_93.1 3256955.561 2853897.534 3045081.628 2992665.453 0 0 285384.413 0 218743.8818 0 0 139119.8896 689806.9099 449831.5774 130855.2723 0 0 0 0 0 286173.3192 0 0 0 0 659750.1482 252527.4225 0 166999.8622 0 0 0 0 66302.18251 333933.5407 0 706459.4045 0 0 292336.7413 1069692.364 0 0 0 0 0 2260881.924 2533908.796 2162836.435 3628155.679 2828027.746 3134337.315 574078.5855 497343.9333 318791.8052 163699.9304 0 0 500567.9104 385581.7461 453347.5809 1012207.508 2147060.765 582144.407 835922.6671 220676.847 103232.1356 0 481216.2094 567758.7909 318352.065 0 401400.6329 425561.6486 568156.9869 0 530190.4044 28056.56208 0 0 0 202076.0748 724785.9925 521027.5841 772007.4978 521014.6505 0 130599.4917 0 0 0 0 1012712.307 0 1438448.161 0 3477766.123 3285491.337 2795763.211 1982458.531 0 345056.6831 0 0 0 978765.5877 0 935570.1121 0 0 212136.4609 0 0 0 0 0 92511.05539 1789792.882 0 546028.358 601643.3694 249777.6804 0 388320.4699 0 0 0 0 0 0 0 0 0 0 0 0 0 391305.4642 0 322735.4672 858877.2874 0 1174110.9 900165.5683 708109.2006 539659.476 1926400.292 1984353.092 0 199781.2267 202733.6351 103612.3822 0 90210.79633 0 0 0 0 0 0 0 479706.2389 0 0 0 0 0 0 123726.2486 0 0 0 0 0 0 0 0 0 0 0 0 182527.392 0 0 0 285503.7458 357242.3735 1762945.913 1703366.619 1569937.345 3773442.381 C11687;C14422;C19907 Aziridine;N-Nitrosodiethylamine;NDEA;Diethylnitrosamine;Pyrrole M+ACN+H;M+H-H2O;M+NH4 Multiple NA;InChIKey=HPNMFZURTQLUMO-UHFFFAOYSA-N;InChIKey=KAESVJOAVNADME-UHFFFAOYSA-N 85.076 93.1 4;4;4 85.0778_95.7 74925954.02 60812315.75 73485798.32 66459403.33 461860904.2 419720853 75834836.96 104113411.6 149941289.2 192872703 186965255.9 143358693.8 141572790.9 190926469.5 102712483.8 188712296.3 130507291 95406090.85 133751589.6 123758454.2 180440986.8 249205119.3 196190708.6 146225422.9 407456211.8 435100382.8 108827090.9 156784094.3 175778633.8 144655515.9 143127333.6 155570093.2 153325892 138123178.1 161368962.5 174900626.3 160196695.9 173963282.3 115812909.5 157941885.7 150850914.6 216070994.2 212786260.2 192650473.3 375086061.5 368946230.9 67466130.87 69402054.42 58724349 76891219.28 341548955.7 373218751.6 184849813 183742446.3 156212655.4 92759125.42 117795998.4 105689088.5 130294832.3 135046971.6 83510029.15 140260214.6 301624534.9 108807751.8 149089510.5 84871545.35 77309938.93 166920317.7 97746964.37 111243121.8 112456236.7 158336804.2 163511482.7 143266144.7 135425333.1 197537802.5 121228371.9 80210997.67 99793394.5 110745180.2 84416762.94 119126990.7 184185828.4 154500956 153718645.5 129517911.2 126991295.8 108572939.3 153649760.7 268140362.5 142569143.3 188918089.8 480818308.4 497714033.3 264749851.9 297370065.2 72027185.86 22800684.67 64458798.81 58857346.42 116923635.2 113294824.5 170686949.1 46542593.41 122532016.8 142400202.1 108238605.9 137381629.8 196979194.6 188965282 163923396 106576784.3 335118196.3 200022385.7 82916315.72 105066214.2 95307793.32 211988655.8 189520244.3 166020237.6 97910201.84 115479961.1 187746055.5 124003025 158779527.6 248747515 142008657.7 229953614.6 323657013.2 189604330 290665033.6 132505360.2 183310502.1 109512927.6 340211926.5 155391724.3 141983353 214327524.3 291863380.3 268992214.6 464952037 369300609.7 44597473.24 46456980.89 19264969.25 30232634.46 27928925.32 27038269.76 59929042.86 72190093.68 197699029 34560040.05 71255284.77 64830567.12 221205889.3 237892197.2 176434811.8 218507277.3 94001351.38 137298304.1 303483492 299262864.1 295651879.6 246809401.1 218994377.3 248279666.3 156265205 71010944.03 66019306.89 236910463.3 249535444.9 219793910.1 84113117.95 213188898.4 303411331.9 342385676.5 260166368.7 155323293.1 280938118.9 268656892.5 282261187.4 223769983.6 180167368.4 215245940 226616130.9 228765536.3 214733347.4 20048334.57 22456633.14 26595096.68 102090739 - - - - - 85.0778 95.7 4 85.0827_97.5 0 0 0 0 1776757.559 1780324.51 0 41736.25723 0 0 0 151481.9993 0 544113.1172 0 0 0 0 0 0 604556.7226 0 523860.7209 0 0 1717596.963 25510.4338 0 317949.8553 0 0 0 0 177775.0052 370728.4183 331322.4184 350001.8956 0 0 0 0 0 499090.6208 0 1464069.409 1791620.02 0 0 0 0 983640.6414 1082401.865 513249.7896 489325.6065 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222624.1021 0 0 0 0 0 0 0 0 1625347.604 1602986.102 909996.0684 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188398.2054 0 0 246804.453 0 0 0 0 0 0 0 0 0 0 0 0 420057.7437 0 751892.852 1544194.058 0 0 0 0 0 0 0 0 306801.2067 532269.7156 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312407.1515 0 0 0 0 569798.1153 0 0 675886.8414 0 0 0 0 537206.4871 0 0 0 591743.8516 608368.9252 0 0 0 0 C20243 2-Methylisoborneol;1277-Tetramethyl-exo-bicycloheptan-2-ol M+2H Unique NA 85.0827 97.5 4 85.0841_96 5242835.75 6297455.354 4547492.472 4654517.256 6790195.006 6331793.841 719102.9502 1025397.614 1504113.681 2860417.624 3059988.445 1784359.439 3216007.852 2747885.647 1405081.728 3288876.392 2063337.005 871817.2918 1057524.266 1706169.479 2949137.683 4003522.534 2441488.169 1535148.426 6752558.733 5700269.002 1312098.62 1650141.993 2266979.587 1519072.524 1262617.724 1982180.869 3095665.726 1404998.991 1920348.559 1572053.745 2172767.78 2500761.15 1214189.463 2008290.89 2396373.799 3306089.872 2299355.774 2378007.076 5708797.087 5680713.514 4247970.546 4059813.454 5764199.743 6040405.166 7754006.789 7901579.173 2582526.078 2519938.333 2614368.416 1112573.408 1830484.904 1403667.832 2133810.361 2071334.353 1588569.391 2218790.654 4286502.696 2289768.212 2572507.169 1427834.254 1043511.459 2491118.537 1557992.242 1958229.901 1532328.897 2318083.672 2264785.722 2145449.234 2009823.541 2277530.223 1703533.367 1391764.618 1883850.679 2152899.504 1880316.844 2197838.074 3153651.258 2140681.948 2367396.494 1962646.76 2082501.28 1249655.59 2041356.756 3632774.563 1792534.874 1957437.31 5505738.309 5736755.368 6181789.427 6517448.081 4895873.552 4929961.583 4878495.456 4813628.642 1521120.986 1235658.063 2092674.732 341180.9693 1804188.791 1664352.127 1567276.366 1697993.509 3075138.288 2468094.961 6055828.219 1327995.23 5065733.325 2004250.207 646318.0092 1027945.064 824669.0324 2173250.794 2109496.01 1992681.287 1117737.18 1040385.709 1697004.125 1816917.273 4385592.993 2753957.217 2033301.754 2090403.141 6008986.843 5420122.996 4429878.169 1349264.625 2178822.678 984722.6249 4733453.966 1641321.676 1539464.482 1777688.75 3894960.362 3132432.739 5687611.534 5754535.749 4003745 3826009.261 4835907.959 4068028.606 3599503.614 3433413.62 941325.6926 915532.8927 2180084.512 511507.0962 659815.0042 796581.7915 2510236.225 0 2406724.279 0 1074968.835 2429547.797 5503340.27 4320057.178 3620180.665 0 2886545.109 3223914.766 1534646.267 930434.4418 828823.8785 3368079.951 3230598.465 2962318.006 1027875.006 2544819.267 4518870.732 4731912.445 3136547.185 1590818.114 4152017.377 2593132.59 3768133.793 2359386.551 2576177.863 2957785.914 3087287.914 3497815.968 3615928.642 3295792.199 3228356.335 4206675.826 10288322.29 - - - - - 85.0841 96 4 85.0921_96.7 67614.44884 0 0 0 2698343.864 2615742.724 0 154126.5734 511255.5893 0 776714.5454 242936.9005 318485.6113 747620.5522 0 0 0 0 265212.1987 238276.5777 757709.6326 0 797871.8333 395331.3025 2451017.066 2371729.554 131444.726 419405.1391 523809.69 0 291498.3826 0 318138.8766 302384.937 476849.311 454035.051 542390.6932 512431.6781 175497.8678 440630.2904 0 0 798627.1689 0 1990978.23 1977892.585 0 0 0 0 993886.3124 981647.1091 642772.9608 662932.2245 499152.9956 430906.8723 499921.1447 0 0 500453.9406 0 487593.0022 759537.914 0 453416.4512 0 378901.3756 508611.172 0 0 0 0 0 0 425550.8049 0 386541.3335 339097.7445 0 0 0 0 470554.8598 433795.0177 0 0 0 3741556.834 0 0 0 0 1138545.579 1100449.692 728019.4693 684030.6633 0 0 161243.5737 0 508407.2183 435537.8512 0 0 0 241797.8533 0 0 0 0 401901.5158 0 0 0 0 0 3180607.435 0 0 0 364843.5339 341755.8937 521705.4022 0 425624.2052 742638.7192 0 710654.9467 0 0 0 0 0 0 1081340.895 0 0 605718.1893 0 913535.003 1568011.034 1329606.564 0 364240.8927 0 0 0 0 303689.6386 290932.5646 721094.8652 0 0 269601.3725 737124.124 0 0 0 0 0 0 1065629.504 0 0 0 0 0 263956.2652 250055.8011 0 0 0 0 713267.7783 0 0 971383.7821 480081.5851 0 825324.5439 890575.7272 723232.3787 0 838927.5208 695145.9952 864393.7152 838390.7883 0 0 0 0 - - - - - 85.0921 96.7 4 85.1589_34.5 777374.1264 1038054.377 997111.5062 908122.6434 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1041779.087 991989.3631 1128734.671 1024579.555 943234.3327 927372.7318 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 704178.8443 782241.7032 865477.8223 1005335.378 1062932.938 1240518.676 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 642522.9673 814684.0811 922650.4685 916189.1583 537232.5957 752679.5965 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 768264.9 1024236.404 1016555.527 1908556.472 - - - - - 85.1589 34.5 4 85.1966_34.5 2256891.031 853038.1293 800218.9747 997212.3268 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 758383.1724 769739.6057 1328276.957 794396.1406 1464027.907 761598.0086 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2794865.186 0 0 0 0 0 0 0 0 0 0 324407.617 645651.6563 1537340.3 389250.3701 979632.6268 969240.7043 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2500823.726 424274.3781 1096931.724 584428.2658 2735797.576 1368829.45 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 619578.439 701921.5583 786471.4177 1008499.848 - - - - - 85.1966 34.5 4 85.5156_151.4 480535.767 0 0 0 1251092.356 1463322.387 0 1055309.711 1342241.751 1345401.499 1452390.166 2444334.42 1080309.024 1680017.277 1282143.123 2383461.354 1013709.929 1135917.715 2623885.358 1798182.936 999998.3567 498822.5451 1165840.53 1286829.98 1018663.125 968644.6358 1028860.232 974861.41 884588.9765 3911777.037 2231096.816 891409.8529 1219146.972 914707.6086 891260.5829 3651699.753 1082912.622 946248.5189 1699176.402 855492.7636 893361.9994 1771230.272 1070298.906 2107656.951 998047.2133 994707.899 3227597.015 3189871.231 3119405.361 2468351.218 2921607.757 3657340.753 1553803.557 0 2098319.674 1237029.281 1465180.312 957588.1526 1401140.909 1035610.919 1876287.958 2173602.767 1989166.025 3538213.617 0 2227139.471 2273404.362 1240270.363 1247198.326 1861113.17 1324283.616 1602096.325 692697.6004 948265.2923 628471.4437 984185.043 1721396.313 851870.68 1201230.016 1528020.413 1412138.529 1152636.959 1346498.512 1223309.597 1028359.96 3268167.177 953516.642 712403.1371 1079925.322 2215342.007 555766.2944 916576.4648 1476460.611 1406348.698 1381938.171 1559747.24 2267757.261 1796738.932 2419041.255 2985670.728 0 0 2530657.532 1007154.009 1700025.234 1205835.464 4246290.714 2423696.86 1146982.467 751836.3744 1486294.67 1550749.191 1891520.17 1597643.275 565850.1113 1761021.781 1766238.844 872494.0122 1082100.687 1022657.217 730918.7955 364901.4249 1379066.69 1323195.442 920627.076 1584369.941 1143881.391 1138138.414 1722656.203 1760961.573 835892.6016 1433477.711 2951920.132 2194104.743 2344602.719 950290.0541 1390299.116 1845399.36 2100436.266 1140996.482 1273499.145 859667.5235 1942056.477 2300813.701 2068219.886 1702183.178 1856638.217 1660096.536 456612.3625 444662.9692 1453356.379 2247724.57 1124877.171 980239.857 1030682.826 695933.8472 2280110.978 1648187.541 1358124.142 1371532.24 1061665.066 1106120.714 1752972.391 1048715.99 3748770.181 1240293.261 903416.6542 567277.6474 797975.168 2283906.707 2840042.813 2805138.936 1050536.762 2630593.969 1981490.271 1462945.182 2070004.32 1097111.622 1255693.654 1304934.109 1138288.299 1333951.323 1134854.132 1012942.379 1006601.575 786255.7067 1142485.651 2378981.728 2088997.779 2235092.451 748258.3532 - - - - - 85.5156 151.4 4 85.6097_48.5 0 0 3313599.329 0 760586.8954 262043.746 911036.7146 592281.5781 1362233.245 1585693.706 1910856.468 0 1449062.781 1613597.017 903708.1647 461344.8073 279083.9129 1135189.175 1072394.773 491465.4686 0 354777.967 1136390.931 683493.7171 833391.7665 738555.3115 1645762.308 0 368594.8081 0 0 0 1230618.666 0 0 0 1810675.221 0 652426.5511 390894.5279 449131.5533 380789.0162 640204.1476 1579641.135 460282.907 1317758.164 0 0 0 0 2534348.464 2857146.405 2796945.106 72120.35596 1584571.132 0 0 3112852.068 0 0 174923.7019 0 4080299.375 971048.9208 870129.3331 158867.9852 0 366892.9734 2144943.349 2161465.628 0 2419976.502 1373196.783 0 4509206.764 1811422.373 0 0 0 0 0 0 0 0 2699579.837 0 235746.7404 0 0 0 1467556.69 0 0 0 2433851.838 2492315.287 0 0 653178.2298 658089.9781 0 2395666.676 9175217.883 0 0 1531292.39 2471391.964 0 108270.2836 0 0 0 594468.8237 168406.7861 1122897.076 2319781.438 225573.0257 0 3191868.161 232085.4095 221742.145 161479.0977 0 2870257.071 5877786.829 0 225120.6352 0 0 2505825.16 580594.7624 136282.2534 250688.904 468702.5872 0 1347936.116 2541736.693 178734.1971 448004.7344 1493733.793 0 829405.2492 570482.5059 656669.9591 0 0 5382298.418 2669432.311 1232170.078 0 0 0 0 0 1393828.181 0 0 0 0 0 632745.7982 1653915.732 0 0 0 2871267.435 0 0 0 106753.8098 669457.7278 0 2239790.357 0 0 0 879366.4822 1576261.502 310460.8655 6694329.829 0 0 918068.1373 0 178513.4746 0 787643.1278 0 0 0 0 - - - - - 85.6097 48.5 4 85.963_157.6 0 0 0 2490770.852 1939602.857 941258.3264 1215952.357 1558209.103 1530767.256 1489153.053 1529343.659 1717695.273 1195817.922 0 1320327.368 1119750.678 1754068.05 1064921.09 1340399.826 1369325.825 1271452.316 0 1442747.763 969496.1374 1518935.572 1450946.345 1173509.944 1166485.087 1441784.999 1996813.669 1180505.508 1385234.83 1125064.136 1315833.811 1316758.537 1429071.873 1507400.106 1205876.668 1376056.213 1044224.059 1202106.059 1405763.53 0 1191255.722 1317831.482 1166715.722 4279145.584 3194323.645 4419264.099 3245884.66 4275253.004 3992512.445 1409749.309 1601581.283 1192762.201 1064282.015 1154419.296 1126636.598 951665.3138 1198032.629 1197302.275 1145589.349 877652.0688 1316042.384 1251787.666 1656519.826 2021564.025 1180585.136 1456172.457 1753824.746 2030211.721 1735137.046 1596500.306 1565337.189 1364984.42 1456696.26 660399.9091 1083902.57 1289753.018 855137.9986 805892.4357 852509.0845 1221514.204 1064061.514 1066826.779 1883339.487 724260.65 1354739.215 1332715.648 1382723.065 1365857.875 1527862.339 1667810.836 1572462.977 2898140.354 3303904.369 3336196.992 3090302.871 3692592.782 2479099.707 1219439.833 1361308.015 1391477.621 1339186.386 1894586.923 1719217.594 1060061.809 1574908.97 995152.4879 883601.1445 1031200.537 488850.2707 645596.2237 1242319.372 482635.2304 1042259.766 662197.7521 1227934.492 1041639.123 993845.0597 1013956.167 1191581.557 1685413.374 1413704.352 3829747.246 1648129.475 1062316.511 1564395.635 1356370.956 2732224.314 684085.1678 1362589.621 2677165.1 1869975.472 2314257.304 1439455.612 1666577.53 1793181.512 1746241.4 1686540.952 1136707.63 1036171.573 2881975.119 2618913.877 2695978.293 3030146.158 3373407.004 3556941.317 1339546.618 1361133.672 1698048.895 1204936.427 1379528.154 1075774.616 1302843.143 1274668.11 1088811.048 1446612.266 1067633.298 1059214.541 1413838.31 1206842.614 1025408.051 1546238.663 621801.2841 1550318.799 1267066.348 1322275.604 1297667.363 1226230.314 735408.335 756308.0402 947968.1455 1166117.072 1096374.904 3003076.448 1276988.44 1325621.412 2651682.752 1420670.662 1044931.244 1739802.334 1234478.091 896735.388 925635.4733 1145133.288 1330484.266 3511400.103 3494253.695 3456855.007 1535147.534 - - - - - 85.963 157.6 4 86.0486_79.2 0 0 0 0 1275017.571 602608.1386 0 1078168.208 474264.2238 1046900.423 1177557.601 1686502.206 2064532.295 0 1299776.714 0 860282.5145 2112892.477 3190121.941 2004638.723 0 0 806737.8088 1169747.37 321006.4169 1046926.937 1136251.235 3666813.601 2135296.074 1258961.975 1253311.471 1119740.403 1416157.996 2455906.842 2930643.778 0 1092701.441 1627448.055 1024625.408 1497369.843 2244855.577 1125927.589 0 1530862.166 3186471.044 1086100.089 2940040.663 683442.3845 0 442645.1802 0 0 0 0 0 0 698864.4593 2336913.536 1005379.24 1184286.612 0 1628249.19 1202465.812 2650231.661 2130735.446 0 0 1593258.067 668561.8138 3624163.318 2032061.273 0 0 0 2423332.736 4728290.064 0 2621629.052 0 503368.9941 870029.8965 1376557.444 1139705.365 1066094.527 4545436.262 2823127.831 0 0 0 0 0 753010.6773 1321711.599 173651.6451 0 0 0 0 0 4376043.859 843742.9181 145905.9265 778574.9424 2218029.982 1432554.573 0 0 0 0 820494.9237 2806831.275 0 5135152.212 0 1662020.019 0 0 0 640249.6302 707113.2608 116449.951 201653.7854 1882916.756 2098559.788 1335936.155 3303094.271 999003.8666 0 1947623.325 1905265.864 0 0 0 0 3232875.505 0 1464522.755 2777600.068 0 0 133390.109 252040.737 0 0 0 0 0 0 386544.6313 379357.9112 0 0 423629.3189 0 1114367.965 0 1595431.825 0 0 1559221.984 0 3595028.379 0 0 0 1800887.689 2181121.446 366261.1895 360469.1531 3734522.84 2792586.81 0 0 1458205.782 2868855.321 0 403339.6945 557817.5758 0 0 2093576.388 2957462.436 1509358.61 1241259.079 1470688.195 457817.061 412609.4753 1949123.808 0 0 0 - - - - - 86.0486 79.2 4 86.06_40.8 0 0 0 0 16420543.7 17076841.1 2709672.793 17304996.65 44454139.26 17266559.61 19873337.68 31159808.94 21213034.22 9703026.322 7495828.667 11638447.69 25177547.98 4229011.449 5957020.911 9142778.504 19730341.25 20818799.68 0 17169292.33 15853003.25 14362090.43 35892434.04 47342763.75 11253471.32 0 11354210.73 6641305.038 22373641.95 10304548.13 16282902.02 9667882.545 45217990.48 8986518.288 3661380.778 6205270.316 9236999.185 10892006.17 12557303.36 5841140.837 12191506.13 12921274.83 0 0 0 0 0 0 2590747.094 2991218.271 22330842.25 10019378.51 3394279.147 12337249.35 9219880.072 10144221.67 10087570.27 7766458.839 18660380.5 18632583.47 11666074.15 9092043.756 27165528.63 11407355.69 59284537.95 3578141.797 16018282.56 26828963.19 0 0 12443253.09 22913598.01 9797167.255 7799404.458 23650080.12 20221892.34 11262556.16 13163739.88 33776835.81 18996512.66 6455389.551 15617391.03 29239455 12692623.39 15978981.94 18478765.7 7800079.211 29792157.94 8813526.919 11312077.44 0 0 0 0 689895.079 0 1213409.976 1192736.65 19666493.62 14186430.91 18813012.58 11468856.6 18205047.73 15265832.06 24553280.71 84859608.86 24037791.54 4370430.547 14108425.59 10483182.2 13861649.77 6493474.172 5317716.43 13493039.76 15686870.05 11509820.8 1185683.86 1700144.238 7411536.062 10461718.32 26702723 16149143.54 10961018.11 20193883.16 24364625.71 20601529.74 12505767.17 11508780.61 20927105.99 11282736.81 21632966.91 5080076.057 6958961.15 6110605.834 8308729.126 13406127.55 6022745.195 6003285.902 0 0 0 5509287.584 6042464.05 5647804.19 6730376.286 6486713.156 11474729.42 8766923.201 7216988.787 6787812.059 9293269.463 7350239.092 5179426.289 5293352.758 15952542.34 9645055.36 11007991.11 12173347.1 47946856.36 52411173.76 82760463.11 15537050.63 20891102.59 6428222.383 6336362.454 10050232.28 11111459.92 12723987.59 9112468.296 10849347.52 10352766.47 16007455.44 10757427.27 13701494.96 7848585.02 16041588.69 12539850.81 9905193.956 8360294.895 13685912.02 9788594.18 8213537.965 8255355.078 5813211.91 5799156.041 5762020.825 7635924.005 C02659 Acetone cyanohydrin;alpha-Hydroxyisobutyronitrile;2-Hydroxy-2-methylpropanenitrile;2-Methyllactonitrile;Acetone cyanhydrin;2-Hydroxyisobutyronitrile M+H Unique NA 86.06 40.8 3 86.0601_214.8 1337550.197 3186377.58 3053110.892 2907450.437 2882641.981 5573238.787 3373632.638 3723018.015 3228900.385 3844871.307 4555442.387 5330737.558 3598644.504 6750545.836 4575620.707 4964861.668 4834107.047 5619757.529 2332016.306 4279153.661 1797274.933 1904608.509 3748782.388 2771295.077 1730152.083 2008066.248 3801425.464 4352924.181 6357850.749 3664962.787 5157107.438 4027446.232 2969315.474 4290939.587 2957445.587 4349217.627 6377758.434 3268644.292 4286924.628 2744559.027 3531023.588 2866606.329 2024448.345 2586423.289 1972750.044 2347219.131 2883005.544 2968461.997 3009916.12 2594090.2 1482772.812 2948085.295 3878980.417 3219941.51 4428122.373 7235949.991 2158511.714 6678911.488 3709529.191 4219669.342 4659338.835 3114698.481 3901453.33 5590366.74 4608294.818 3823187.124 2830575.779 5004454.139 4541992.401 4405516.974 4045519.934 2345000.683 3792927.277 2148859.587 3622102.183 4183033.559 3236862.215 4559043.512 6948079.081 6935831.903 5179541.193 4964159.264 4350215.303 3562874.072 2366207.558 4538554.613 1886677.481 2412463.386 4522359.013 2820672.94 3792754.986 4153764.382 928530.7616 1523394.445 2655275.293 2923527.964 2110830.628 1775048.436 4271080.301 2592289.768 5520351.703 3394846.659 1680388.856 4411582.146 5128274.831 4321465.339 4273372.935 4422497.05 3481055.614 6707226.631 6121258.455 8707441.288 2626057.271 3074042.459 4208710.907 4121367.508 5916294.973 2428757.845 3300846.164 2008928.77 5441951.785 5409274.147 3193444.822 4516008.439 3293578.31 2061234.821 2879529.772 3354202.087 2377556.657 2782488.403 2760524.444 2201878.732 2413222.052 3582256.055 1889630.977 5555829.829 5743722.499 2476541.954 2033557.817 2565591.392 1519013.543 4001219.82 2782651.299 1490977.624 2756878.643 3557456.884 3175653.116 3589518.513 1013156.763 5814463.687 2573168.647 5708568.683 3287194.899 5988921.891 2607667.379 3412276.337 3515096.81 3382037.579 5336721.219 3173829.569 2851482.078 2131375.234 1427247.851 4983984.509 9103733.595 2461738.133 4046753.512 2636488.248 5096979.994 3157846.055 4131806.565 3404650.146 6263098.104 3398646.136 3180835.449 0 3172543.446 3582192.792 3593753.935 3589742.402 3105624.503 2967568.763 3503056.806 2893001.554 3565943.944 3252158.519 1123865.156 3363309.059 1890594.975 1704817.987 3155061.182 C02659 Acetone cyanohydrin;alpha-Hydroxyisobutyronitrile;2-Hydroxy-2-methylpropanenitrile;2-Methyllactonitrile;Acetone cyanhydrin;2-Hydroxyisobutyronitrile M+H Unique NA 86.0601 214.8 3 86.0712_40.5 6289487.093 0 5563931.602 1678380.361 2527276.632 2364648.513 2020834.594 1827127.558 4915600.684 2174447.074 2038047.806 2940669.035 2827883.511 1872786.262 2181371.754 2047943.508 1901627.403 1721359.144 2123700.182 1808440.248 2632620.373 1663780.003 1252822.919 1742463.738 2599144.462 2490045.168 3435089.188 2569412.832 1566525.624 4769568.352 1564810.305 2299714.664 2348216.734 1814968.718 0 2846434.992 2770024.541 2218670.569 1577855.971 2355309.931 1562673.694 2345321.235 1602176.611 1925914.931 2159514.754 2373018.83 2283485.499 6554179.501 2158038.402 5432968.471 7639052.365 5801548.107 1967662.108 1915252.476 1888308.639 1454953.503 1451999.405 1755516.328 7445645.015 2326593.662 1945083.317 1851316.306 1961987.582 1590362.461 1280053.226 1559469.36 1909252.397 1665272.224 4672365.297 2316905.422 1358015.249 2884444.315 1982328.82 1847709.12 2791307.917 2861625.243 2349461.649 1777688.592 2649084.504 2659444.671 2070923.68 2098393.689 2101568.568 3105944.85 1762575.031 2662394.142 3043594.468 2179407.641 1450719.339 2252416.971 1648442.985 2153258.35 2163681.974 2321681.292 2815433.495 6093738.122 0 4589344.496 3918801.792 378909.2324 2047875.229 1657468.743 2947447.102 3780440.007 2773084.6 1310891.708 2476712.585 2070776.493 1815417.246 9961704.824 2930854.535 1375260.98 2376193.421 2061994.289 1605896.901 2001813.667 2523667.726 2290722.903 1500661.096 2004076.273 1779411.017 1773847.46 2039148.139 2317475.521 3229086.825 3924554.205 1800616.612 3337288.856 2942843.261 2239722.408 2240198.959 2430784.031 4076561.805 2285724.08 3981057.632 1840794.222 1862975.332 1818185.062 1471113.84 1844285.132 2086573.584 2414363.419 4959061.62 1664510.82 1244102.939 0 8171289.981 5221393.224 1805000.994 2038779.79 2443631.894 1801092.551 1479708.362 2185862.297 2367391.08 1505015.136 1809251.816 0 2415285.524 3092924.244 2591233.052 2315616.724 0 0 0 2905906.054 1439441.634 1624009.621 1619225.688 2196043.398 2007092.874 0 1060741.699 2431019.741 1038288.87 3456148.701 2270136.915 1416806.28 1690092.98 1699768.916 1624947.648 2368535.081 1688516.51 4305751.854 2653849.427 1911663.17 2236187.793 2250998.445 5670521.728 0 5859869.741 C00481;C01589 Pyrazole;12-Diazole;Imidazole;Glyoxaline;13-Diazole M+NH4;M+NH4 Multiple NA;InChIKey=RAXXELZNTBOGNW-UHFFFAOYSA-N 86.0712 40.5 4;4 86.0812_96.1 7919989.791 5202860.145 6692368.583 6837905.901 50853137.52 49772797.41 6894511.714 10458853.2 15362817.64 19719482.86 20313229.96 13675942.68 13630038.8 21209490.12 9917202.371 19695686.65 13121686.96 8964085.126 12909980.09 13359872.7 20184386.76 28733939.31 21686739.96 15246751.9 47590792.29 47936127.08 10912606.79 15431738.93 17527447.41 13630402.99 13580060.59 15285449.76 15520722.4 13663782.67 16741618.2 20515031.26 16466929.84 17945248.06 10944935.55 18057005.1 14537347.97 23606673.24 21033241.97 20006663.64 44812106.13 44567394.51 6306302.059 6274923.355 4959512.554 9691435.252 45350768.73 44576369.2 22245291.43 22014105.27 15622017.71 9607714.838 12917650.06 10860752.96 12997889.49 13506856.34 8723829.562 14149263.7 38592251.27 11180564.72 16717028.5 8419493.486 7603548.463 16497045.94 9577903.67 10547113.62 11049444.51 15446798.62 17716038.08 17137267.91 13170680.14 18745122.87 11844382.92 8143794.252 9859097.087 10673456.74 8364744.836 11808369.92 17330781.17 14831749.31 14783708.54 12368575.04 8594766.124 10408849.82 14644864.13 25650158.01 13588116.81 17948782.31 54318487.02 52971818.9 35157441.75 33638449.67 7446793.628 3472244.914 9660538.064 8968493.853 13549941.67 13318057.35 21414843.29 5024459.44 11953153.8 13339747.67 10245575.9 13205160.97 17561600.59 17662913.37 24068123.24 9864454.289 49672793.31 17977284.5 8109778.352 9901836.779 9177081.332 19169299.56 17074484.74 15395517.43 11744826.15 11837243.06 21706686.32 11698136.24 14803975.39 22598444.77 12982289.71 21387834.13 29645885.91 17647825.2 28349738.44 12478548.23 17069604.61 10096895.62 57236784.51 14141628.63 16675020.59 19326044.16 26972644.44 29069034.09 47276912.4 42873306.24 6927267.697 6228075.652 3059538.555 3948357.082 3577869.439 3636549.35 6876297.843 7140313.716 17630981.92 4047504.968 8601362.694 6188153.367 30712995.57 29549704.02 14666159.04 16639446.74 8311975.761 11384777.37 43248014.85 41524317.04 24372808.36 20097729.01 17449130.16 37834173.38 13199143.08 6757882.657 6506641.688 28149774.5 41764297.41 18142813.11 7595180.447 19352898.17 30010903.99 37151296.98 26126498.87 12826880.87 27624381.51 31128658.17 27840128.57 18260376.52 16021576.13 21537155.45 26759302.33 22786986.83 23277626.79 3442093.395 3262519.925 4390546.853 12321543.82 - - - - - 86.0812 96.1 4 86.0818_37.7 3967718.173 5810933.276 3726272.494 3847415.194 0 0 6118893.376 2550161.567 0 1666295.098 1672614.073 3685756.55 9201914.67 7399371.855 3488584.485 5511637.522 9130268.8 0 2026930.322 2352526.704 3164297.872 854483.7108 863029.4409 2070402.961 0 525371.4242 1581363.926 1834391.447 4142288.028 0 1775198.181 1136240.954 564194.6721 1454134.726 0 0 1319544.264 556531.2602 1306559.413 668467.3973 4214874.449 2128430.678 9602113.958 0 0 0 3161898.347 3042690.676 4304480.73 6944388.577 4674119.233 4567038.538 99527.38002 68767.46206 11420302.5 6952691.902 193350.5786 0 0 0 4952252.041 3881576.99 0 2797862.909 3277854.12 3996025.309 3171679.5 2099221.925 0 2209396.209 756011.5327 2184849.229 0 0 981363.7355 1367861.768 3919949.019 2121950.83 2481838.804 0 4855519.201 328737.8081 3648072.946 1395230.539 3192297.922 0 0 2468392.724 2541567.616 4302246.698 0 0 0 0 2772851.685 2803195.793 5903191.748 3786225.732 2623330.109 2760954.687 0 0 0 0 4220063.467 5894460.207 3656152.343 3842513.18 3460245.219 0 3395493.149 1209903.104 0 3551177.286 4195879.934 2193499.397 1523394.696 6707982.003 3758603.29 3907485.766 0 0 1595350.357 7619265.944 8277382.771 1119842.416 4643436.023 4566881.584 6002510.209 244894.7005 5329134.144 4040744.131 6120327.922 5169840.823 0 4032725.995 734776.1781 4177138.821 7488013.59 3509817.165 0 0 2040223.201 2140470.582 3589565.672 3946863.015 3348842.886 3228608.548 402021.7068 377956.4549 4352151.431 2160831.441 1988044.828 1693125.831 3321685.859 3420382.082 4581924.119 11042922 5180129.528 2494571.864 0 3776381.453 217235.5022 0 0 0 3514713.625 337195.8693 393780.3248 3675950.203 0 6987270.487 1515502.362 0 0 6043771.029 0 8435193.188 1291693.651 3393638.165 3015631.374 2133965.8 1329704.656 2189971.793 3729568.378 705711.3551 0 2978139.046 2960616.055 3624574.062 0 - - - - - 86.0818 37.7 4 86.0841_97.8 0 0 0 0 2537736.032 2466261.717 0 0 437400.2018 696285.2628 374278.314 0 0 0 0 0 0 0 263094.3304 0 313819.3332 1219036.915 455859.1399 539687.0832 2345312.858 2417443.079 0 0 0 0 128140.1605 0 123281.7786 0 330702.5082 0 0 113823.2281 0 240843.8505 0 806576.314 0 310595.8605 2089694.968 1828432.579 0 0 454836.8802 3641127.651 397847.0755 523655.4832 184073.7929 161059.8562 0 0 608965.2605 0 0 0 0 0 0 318267.9687 0 0 0 0 0 0 3489698.062 0 25781.01317 42505.43831 29648.94221 143025.9662 0 0 0 0 0 5732832.418 0 0 0 0 0 0 0 0 0 0 424600.2205 451725.4315 523297.8843 414204.257 0 0 0 0 0 111791.2426 0 0 0 0 0 0 0 0 0 0 2578416.038 0 0 0 0 0 0 0 0 0 0 0 0 2251187.263 0 0 0 0 0 0 0 0 0 0 0 0 525322.9478 0 569391.3398 443087.305 0 0 0 0 0 0 287826.4392 1774973.844 0 0 0 0 0 439664.0388 0 0 0 0 0 776017.3229 527598.6762 478766.0111 0 482768.1609 0 280429.7921 301804.0967 467673.0005 466831.9848 0 0 447841.3491 555897.2271 0 510829.325 1902316.859 0 0 652719.1688 434327.8391 840527.3186 453018.5688 0 463292.9507 449602.716 0 0 0 487913.6052 - - - - - 86.0841 97.8 4 86.0914_37.7 2961472.167 4309648.73 3169053.31 2777121.129 414954.3465 389019.2782 4417583.526 2172856.969 0 873813.5822 476929.8563 2440659.48 5425024.652 5283887.819 1473746.989 4389447.448 7109229.206 1384549.136 1440131.658 546265.7799 1571043.977 650700.6559 2091555.358 1422760.408 0 423925.0362 719617.3453 1414418.145 3474993.404 4842001.689 1165394.754 916012.6086 1876049.368 1179202.211 0 0 712393.7675 972250.8282 557728.1192 1380581.743 4349233.452 1890169.524 7013984.151 581769.4224 489355.3797 778063.1193 2355522.101 2474358.683 3720191.692 3877475.618 3628465.574 3352899.187 795721.6504 849234.265 7704693.036 4375256.146 535457.941 865114.3498 627721.2891 1321340.876 3956016.497 1755124.535 2290183.828 2035779.347 1356055.928 1434986.786 2110497.242 1337347.306 900676.014 1748602.741 1564914.101 2227680.218 623499.9705 573852.1227 1477097.304 1684261.06 2798453.983 884676.5481 3037487.739 809452.8739 4277976.401 1386220.767 1783096.342 1249161.223 3078742.692 8082858.396 1242517.063 1985406.059 2634643.503 3587182.368 1327696.531 1059361.858 1181781.688 626542.9968 2739461.374 2650572.136 3576651.754 2931446.064 2407686.185 2338307.946 0 0 313188.4455 1960681.313 1531477.818 4155168.773 2787943.478 2974669.912 3110478.467 0 445385.4567 940503.4223 4262348.486 3086976.87 3623718.87 2298017.687 0 4747311.461 0 2785973.698 0 366864.7325 1002416.568 6311785.406 5711034.629 3559266.345 3807480.305 3831460.012 2999726.421 972868.1851 4057604.386 3047248.622 3749168.163 4286390.17 1808233.979 2668945.087 0 3150987.544 5389932.284 1592156.056 0 0 1994029.911 1934263.623 2773971.196 2667944.36 2377732.824 2380032.768 557743.2773 908052.2824 2412654.702 753368.643 438286.2334 2909089.681 1460238.587 2553174.96 4037993.531 8090567.948 3265702.34 1581969.808 4582604.846 2263329.01 0 0 0 2052854.088 2705811.093 0 0 2807023.185 3617389.108 4679665.165 198420.8374 0 134257.8565 4100357.148 2422403.044 7023298.224 1034857.832 1994306.159 412557.2221 3407321.97 2224858.444 0 2930375.085 0 902066.603 2186700.438 1958666.925 2645691.778 2801947.924 C01875 2-Undecanone;Undecan-2-one;Methyl nonyl ketone;2-Hendecanone M+2H Unique InChIKey=KYWIYKKSMDLRDC-UHFFFAOYSA-N 86.0914 37.7 4 86.0964_36.7 889487735.4 1245207813 862515874.2 859911592.5 237407749.3 227198392.4 1182209163 420990213.8 326371344.7 345219801.4 386261877.2 811303846.2 1612054531 1349392732 514831194.9 1046863176 1697677543 197690509.1 561271902.5 417969767.4 694025875.6 413439030.8 163809254.4 491066992.3 218845045.4 223673945.4 461587740.8 590551923.5 795282661.8 1273449254 511135483.1 422917171 193600191.2 435571848.8 463715438.9 1074503643 343267721.7 316483241.4 277009200.7 478734067.5 736463740.2 495108538.8 1881968330 368696027.8 210623711.7 210928249.1 790563529.9 777061619.4 1135386405 1490346593 1050535076 1040490283 44551873.96 41421830.04 2227427739 1347047217 42094854.72 387792916 260308937.3 496821919.9 895995985.2 561848091 709709963.1 595639981 383033321.9 459160230.1 545198525 418540069.5 384933845 524610141.9 379972179.2 801640540.8 16791353.23 16302847.26 534623966.8 696687856 915187190.3 423603410.7 927377825 647356990.4 945732405.4 612973429.5 617171839.1 850114720.3 748023725.3 711998685.3 656559404.7 784393097.2 590461044 947323893 335221095.1 359831475.9 64649141.8 61606707.02 824327539.9 820593660.6 1217711122 841890054.1 636795451.8 626000846 0 0 345317747.7 282347084.1 902725533 1073993862 602221380.1 849265160.9 692743786.7 388004070.6 625367398.1 254641873 665764429.4 599587105.9 728525486.3 477493483.3 196455388.8 1289666297 708362464 734971233 0 0 575611859.4 1493950807 1014038477 225820901.5 897757244 1149788206 1266379402 898650414.3 1102796753 862022605.3 1258153789 985014827.1 849314600.7 744087890.2 237786385.5 850879263.9 1366110388 712664737.5 0 0 548263162.7 541130320.5 840409947.1 900830476 740171285.2 731904822.9 84783084.13 86366736.14 784169050.2 477844622.9 257462259.1 387092584.8 675894404.1 610058639.9 1242061953 1726082688 1063070548 668347580 899807882.6 787773646.6 174120295.8 385461482.3 424135487.8 770009402.8 854294597.4 86867883.09 83443331.42 708483348.1 924119169.9 1387967020 259532180 257090736.5 422238142.3 1456741328 338410179.6 1835840334 368539614 619634756.2 470984176.5 605697838.8 405984541.8 302711125.3 563956833.4 114684887.9 115341152.9 699398747.1 703993500.4 926861920 981417973.3 C01746 Piperidine;Azacyclohexane;Hexahydropyridine M+H Unique InChIKey=NQRYJNQNLNOLGT-UHFFFAOYSA-N 86.0964 36.7 2 86.1014_37.5 2803705.376 4104145.054 2499802.301 2708551.918 2085215.958 0 4442414.651 2070047.417 0 1871727.778 901778.4667 2646635.021 6985055.966 5711872.69 1454813.305 4667549.621 6206486.465 1589485.637 1472542.108 1165779.116 1924114.574 0 669373.5458 1091583.378 1223041.344 954786.8552 752282.2657 1558156.142 3481360.889 4406543.484 1150741.532 837355.6467 2059683.827 2263283.138 0 0 1278798.473 2617643.206 434531.0224 1073353.937 3143920.234 1870867.688 7423287.609 764532.6871 890971.0769 389925.1607 2668474.202 2365677.899 3719419.256 4847443.194 3526763.811 3173103.518 1520823.551 159376.4914 8240009.452 5461199.395 548732.4985 992243.9276 1350856.683 1288870.418 3539671.942 1593378.7 2452266.195 1639572.664 307604.8601 711651.7465 1760205.264 922040.9965 3014156.894 2627827.25 1411457.371 1969242.516 1781382.631 1751793.603 953255.9885 2309137.809 2192541.75 902455.7821 3599114.006 3466851.859 4200535.018 1473754.888 2970956.408 1035016.443 2424094.704 4747229.517 3119119.47 3095293.919 2038570.053 3131947.473 354750.1788 2015772.974 1171972.139 723279.6714 2603029.039 2615846.389 4346171.015 2823959.844 2098275.562 2245884.851 0 0 1210464.856 0 2825088.597 4792587.563 3736298.608 1746279.577 3799069.191 0 1068573.265 1672295.828 2970443.899 3516752.729 4133723.515 1271215.123 0 4715148.464 0 2284383.05 0 0 1319708.403 5806076.734 4004579.58 1667444.388 3812812.261 3412917.518 2863870.635 2134657.073 4467790.8 3460122.302 3630260.457 4379409.612 1944211.035 2831257.357 995000.9722 3220739.403 6094889.359 2662295.042 0 0 2018531.429 2075883.554 2982776.578 3288289.55 2448865.469 2892646.26 336054.6311 351251.4163 2451070.587 1773235.324 1572609.822 1415608.208 2210332.742 2418947.279 3177350.021 5297667.788 3121976.908 1632969.428 5713866.167 2386564.953 0 0 0 2565700.555 2762620.054 42738.69241 610247.7692 2646687.307 3325929.493 4902069.461 736666.5445 0 1205166.706 3522962.553 1152645.488 6597969.426 0 2639648.456 493372.5242 2137113.475 1933261.961 0 1629491.123 210254.1956 704719.2466 2318654.415 2510659.478 3011040.069 3222358.545 - - - - - 86.1014 37.5 4 86.111_37.8 4006068.554 5566453.023 3799935.702 4251843.03 2180244.14 1165824.435 6148729.416 2608092.399 1344376.065 1621197.797 1805201.693 3672561.927 8912962.365 7132465.305 2948201.325 6115000.7 8932683.058 888851.4017 1970912.84 1557574.999 3552508.574 940086.7246 729247.1167 2523484.167 1079575.45 622857.6543 1496817.965 2017301.105 3966771.513 3000518.66 1895941.256 1224503.647 562965.3317 2125977.834 0 0 2136746.779 818201.5828 1669119.961 1551877.147 4491608.969 1509212.847 9562247.897 2151065.04 657597.4463 591869.8874 3350265.356 3173439.783 4877152.327 6596067.034 4681816.417 4572660.31 1353073.268 191165.3365 11414832.25 7034848.631 165692.3648 535934.3194 0 2843701.931 4975650.481 3220478.967 4086920.988 2841740.638 1808596.877 2425979.241 2613948.581 2473405.112 3051790.296 935022.9269 1424071.066 2178757.816 0 827487.1295 1194947.893 2809586.706 2768626.182 1386292.708 2757670.627 3991695.96 5316514.567 2908842.512 3727674.07 2333301.075 2438868.4 4459954.389 2521679.081 2833966.225 2352339.21 3163062.037 1779390.782 0 0 853464.91 3035992.27 2720101.987 5484491.532 3782027.442 2910400.163 2840955.554 0 0 574829.5354 3595257.264 3925100.319 6016377.356 4090345.156 3993265.582 3665880.185 0 1169157.87 1646553.406 4542996.569 3410191.618 4126246.824 2685380.113 0 6293996.242 2602028.564 4185100.1 0 0 2369599.759 7191785.912 7890555.005 2320845.906 4492282.021 4078568.775 4495609.414 420183.6094 5132488.732 4335745.913 4192164.918 4897400.622 2523352.795 3960600.797 804903.8223 4371962.051 7090988.279 3726197.194 0 0 2298325.589 2153789.82 3660425.6 4022543.376 3399542.258 3417152.789 58620.57023 7966.702456 3823686.856 1540455.177 1472866.679 1844767.007 2949011.19 3313423.541 1664831.324 5575284.939 5292339 2109346.714 6149248.925 3991975.417 0 0 0 3428222.961 3722482.061 177886.3633 54834.88657 3626492.557 5047388.749 7315903.423 1116153.375 0 1481157.039 6897650.415 1878711.279 9538213.444 708794.7811 2749039.473 1737185.442 3130601.912 1772987.843 2556346.858 3433625.381 129810.0163 187042.9458 2893079.789 3015852.765 3780680.563 4154728.692 - - - - - 86.111 37.8 4 86.1943_34.4 558645.8359 1451313.418 645393.9227 656571.9367 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 638198.1549 1036155.846 727099.8548 687139.8419 604559.3232 1301020.951 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 472766.2835 424683.7834 3728538.93 2611324.868 1313656.279 1998295.616 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 521643.4916 1006483.724 435718.236 2818897.243 871799.1825 417898.5241 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 408607.0659 1059507.112 1483030.261 1810457.314 - - - - - 86.1943 34.4 4 86.5759_95.9 0 0 0 0 389303.1542 675132.2585 0 0 2432403.038 1123719.716 332796.8152 1229713.205 1941121.071 399107.3095 0 1213264.641 203937.7129 0 129920.5277 0 45252.88483 412342.2009 734523.0174 643407.9752 2874793.491 1103748.007 4576203.971 1898466.668 476849.7972 1493252.822 1159683.912 1050690.019 492109.2566 184049.7405 178780.8776 1441651.948 1284974.615 514013.9382 0 1141171.486 714258.3686 1124019.431 200736.7764 663395.672 2481381.81 1938944.477 0 0 0 0 0 0 0 0 1423757.964 0 334692.4169 0 72780.74689 480814.7017 0 453756.5887 903185.5271 250367.7186 3140721.969 239941.2538 813844.4457 584154.8124 824873.4003 378912.2458 256313.2612 1335161.52 0 0 2040717.224 204305.7499 364432.4572 0 0 445497.3925 301016.9311 747340.9664 344327.6321 996690.8766 0 1386688.272 277744.7968 694684.7384 873226.6796 296407.3443 260494.0941 405802.4012 4664412.308 3321222.002 0 0 0 0 0 0 0 0 735762.1119 788830.0988 490526.9595 0 533430.102 0 764633.1322 2061054.314 479575.1706 0 805032.2358 0 3379042.034 0 682354.252 3634226.446 1349694.055 575497.7729 0 0 0 0 856357.7224 593516.0692 1036150.64 524071.5765 985169.5049 865318.5262 677841.4986 527349.8569 800486.5827 1047270.767 684251.6555 764454.3767 587049.2517 1308868.442 0 505709.4774 518031.3594 0 0 0 0 0 0 0 0 0 0 0 0 1164305.62 604351.8208 515379.9049 2564783.355 0 332482.2371 491210.9667 1054823.978 1122119.359 2131690.672 0 0 1726032.615 0 0 0 617897.32 321219.2288 689309.8367 195549.0092 493375.9656 444654.6426 3978460.258 627339.4483 272964.9241 1046866.231 389109.9354 607707.4707 510187.6438 759280.9872 998685.4201 680270.3274 0 0 0 0 0 0 - - - - - 86.5759 95.9 4 86.8673_45.7 0 0 0 0 2508423.705 0 1758928.697 2473450.623 6221511.174 1112667.347 1182667.261 1516210.132 1402674.106 1150974.339 2844964.012 1894472.681 1390915.84 3151784.367 2478018.623 4193616.179 660440.3125 0 432853.5182 652816.8256 0 4296154.496 663055.4104 2013865.982 3561287.446 0 522082.7147 797535.5111 624732.294 2535650.751 0 3820508.755 1395149.16 3037339.255 2497240.739 4841722.036 0 3575648.268 979188.0645 1062229.247 0 1730682.021 0 0 0 0 0 0 1634364.926 1514295.042 4644805.612 3606667.321 1404068.929 0 0 4886800.535 3887107.057 3772256.649 0 0 0 0 1724595.601 2346943.362 4875210.068 598186.3656 0 2445379.271 0 0 1880307.097 971785.6171 1105929.17 2026891.609 1957589.328 1965973.533 0 2305848.176 0 1621409.609 1968973.783 0 2002658.055 1439157.341 812331.6896 418480.0447 0 3568254.627 0 0 0 0 0 0 0 0 0 0 463710.6024 0 4064222.211 0 0 0 0 0 0 0 0 2623042.36 0 4121469.785 1677411.108 1677397.854 1280324.618 0 0 0 2972140.845 0 0 5090074.485 0 713205.1652 704482.5217 0 0 0 0 0 771844.9666 1200784.058 1537319.219 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2227172.282 0 0 3096300.07 0 0 0 1214130.125 0 0 0 0 2691829.702 0 0 3065602.57 0 1573430.802 0 0 0 4033385.587 0 0 0 1954561.98 2362094.573 0 0 0 0 0 0 - - - - - 86.8673 45.7 4 86.9086_50 3457236.387 13751098.35 4095797.432 3649455.544 1605233.192 933124.0064 2078473.468 3408338.133 2398440.9 4636396.383 2435802.727 4949527.382 1138236.358 1097718.854 2216111.264 2246608.338 5702422.763 1610866.017 2243615.358 2393929.611 1542089.022 2612095.542 1587468.638 1168786.316 1142369.948 990843.4175 3306781.11 1940078.253 5043848.31 5071797.146 2262345.109 2767499.336 2815230.105 1540507.138 4050990.577 1659837.383 1047160.402 2798050.45 3599704.506 1007954.873 5931080.163 2234110.759 1666624.111 5136267.452 1137900.273 1123069.458 4086220.01 3953333.358 12373479.22 13752038 4017659.266 4149675.515 733071.7199 829723.2916 2465033.973 1242666.295 1955156.687 3633329.543 3805714.587 2447220.73 3985534.068 1399429.989 3539177.373 3385905.402 2298083.135 5794395.355 3129906.063 3481741.081 2400536.295 746540.5027 3004096.692 3496939.429 609232.8196 643361.4356 3557123.469 3346878.596 2367157.677 2212076.783 1637080.423 2881669.573 1513705.622 3871705.53 2285778.85 3308280.461 2170155.56 1074357.526 4272388.887 3569353.71 5188507.025 3370859.392 3175293.502 2666899.561 876057.3499 725459.4379 3240166.71 3460627.778 13226876.27 13274476.78 4300355.789 3610713.767 736235.9953 787836.9753 2364268.838 1959900.693 1368447.157 3163197.035 1837078.439 1595483.104 1120448.289 2974937.451 2296361.372 2169087.718 2892725.303 1205301.624 3305147.721 6012090.556 1346008.279 3858154.295 2925176.563 4323549.826 796438.0101 710236.8188 1465279.571 2035418.376 3686400.632 2098781.822 5187678.946 3598499.401 1818060.554 4988032.234 2917870.351 2681886.042 4764981.969 2435075.559 2990634.433 4023557.833 4738304.943 2456639.022 2707982.321 1715753.431 998146.6541 982691.3079 3860887.355 3137118.683 13260278.17 13733791.75 3870982.709 3540222.411 795004.9201 796598.2404 2415736.68 1231564.247 3753117.756 2306571.505 2525565.991 4897048.664 2755622.45 1161908.769 3740010.836 4499095.781 4567004.703 1033351.293 2099980.401 4607567.856 2257701.936 1557065.679 1746193.239 837497.8401 730746.389 3439507.795 757925.113 5463435.475 3801431.297 1434925.94 3998198.779 1743136.26 2491427.31 3500849.449 1915154.907 2019497.686 2214905.575 1200951.684 6187447.84 3529734.652 3853822.943 959663.5117 956611.921 4014484.594 3932890.495 11629715.11 3214017.439 - - - - - 86.9086 50 4 86.9558_152.1 0 956513.899 515271.2489 1924257.761 1593989.063 1771338.506 0 1176101.961 755644.1006 0 1117251.757 1121007.222 1216830.69 1576892.624 1152308.363 0 888637.9742 889931.4648 1268166.113 1170239.117 1252182.131 909718.7661 861052.1455 986955.1648 927221.1575 1057424.14 1159629.156 1008235.314 852218.1953 0 864035.7411 876328.9207 1045379.574 1036138.388 938544.8612 996944.7593 1284719.921 913997.9533 940339.5473 960883.1939 863787.361 858052.6759 883405.6518 0 890856.5872 953224.7305 2868630.551 2164112.376 2864333.623 2113673.41 1823608.174 1529906.029 149467.5167 610085.8891 1226447.023 1078867.385 1085031.506 1130364.687 1090676.069 1282547.95 1400490.9 656278.7771 1102767.073 2101948.055 1316939.894 1446189.274 1722605.287 1319326.858 1471732.333 1060802.143 1206591.331 1239773.401 943310.9028 627657.9836 1267279.034 1138965.861 1107577.883 636832.9028 1125118.558 524356.0163 814731.8033 1138341.115 1179587.042 1241870.759 896730.5089 1134706.028 1031039.322 1089712.086 1260176.429 1652815.977 1100979.355 1404898.723 707891.9664 836812.3534 1644026.286 1455131.963 1918395.94 2183698.043 1989417.088 2328544.429 213343.2767 784096.9396 1931158.389 1094556.058 876422.0361 1237980.975 1401064.91 1163185.83 1086811.474 1126526.103 1144410.077 1253428.018 958712.1564 1299851.602 951131.1404 797966.1164 1219348.176 1397530.06 1141663.936 1188756.579 435537.3567 741144.571 1212167.34 1434920.687 1913008.674 734107.5849 1176070.913 817824.9994 1041370.192 1619514.863 975509.4149 685374.3386 644061.6778 1030641.958 1117569.328 698993.4588 608085.3496 1435572.716 1402449.632 1279071.812 1170122.883 1095788.864 1603741.582 803708.9029 1118269.307 1793352.16 1702943.869 1992817.358 701666.7627 1009421.579 1145304.155 1354020.275 742118.7359 1076814.899 952137.0731 998523.0766 1007698.607 0 1244556.823 1063661.673 1173319.706 884505.3752 1058289.317 899864.1798 0 987696.4551 990576.7115 639220.5295 785814.3826 1079105.397 1128385.365 1041390.587 869680.4964 1083073.23 1075312.419 1543250.282 994906.959 1084032.759 742688.7692 1233709.472 1118486.176 1290943.16 1044404.91 913484.1318 665275.901 1026758.617 391767.2167 2018271.938 2340206.041 1946129.789 892299.2857 - - - - - 86.9558 152.1 4 86.964_150.3 0 0 0 1328528.418 1448771.442 0 0 2071397.668 0 0 0 0 0 0 0 0 0 1078117.328 0 0 0 0 0 0 1546070.514 433988.8141 0 0 0 0 0 0 1945808.328 1503606.132 0 0 1550333.859 1619678.468 0 0 0 0 0 0 1729409.867 0 1073422.443 854096.7243 1551546.895 1631544.6 1332061.272 1764488.2 1098717.2 439321.2633 0 979770.6839 2215678.226 0 0 0 0 1606714.865 0 0 0 0 580544.8386 0 2465626.406 1321963.683 1605568.454 0 1156470.501 641231.5937 1001116.348 0 0 1149204.123 593874.4571 0 530005.6045 0 0 1075273.348 0 0 3096404.526 1135374.839 1145013.863 0 482195.3383 0 970075.613 653082.2571 1670091.186 1139037.58 1342384.746 847001.788 1196438.762 946863.069 686417.049 912191.2248 692247.5738 821527.1653 1127358.648 915043.8672 0 1184443.387 0 0 0 3370968.77 0 2457056.651 0 0 585961.4587 0 0 0 496779.1597 508888.3701 1178148.65 1156491.631 1425244.465 755491.2496 0 0 0 1201972.977 2177535.499 783967.62 1444547.479 915239.0136 1437384.087 0 1071987.775 1010763.146 0 0 740061.5947 2269048.783 1760069.962 907025.338 1688811.136 1356273.715 1069800.101 1297164.941 585270.6177 772857.601 871803.6874 935967.507 0 918646.125 0 844087.4171 339159.125 0 0 988678.3277 0 6559172.631 1047410.418 0 0 3270823.014 1728386.085 810637.3762 884562.5303 0 345778.4294 0 1376018.25 0 0 1502775.325 0 0 1193925.669 2951652.082 0 934752.9062 836161.7539 0 0 802842.2073 887105.4963 1058768.571 1208561.623 1219940.623 799423.7455 - - - - - 86.964 150.3 4 87.004_90.4 363225.8877 673209.0159 568252.0695 0 1062926.096 353715.7442 1096314.48 1277864.771 1148530.366 1221391.449 1261094.604 0 1270664.419 1711268.301 1222201.53 875314.6005 0 764527.2226 1407675.918 930085.1379 0 257028.8112 954344.8357 1299967.418 518000.7654 482902.9482 669696.2902 0 605207.9449 0 0 1043542.08 628005.603 803231.9425 1251186.226 0 799643.0837 851745.1652 811894.9671 1164775.674 701085.4299 666484.4562 0 947475.7657 0 283547.3343 667802.1439 249620.3202 0 0 436367.2749 0 1172566.412 479890.8417 846014.4956 536195.0274 504525.7815 945140.0419 1282736.788 587382.4177 0 1378377.347 1344690.498 1320738.134 551234.4452 762324.4633 884468.1066 876073.7011 621643.9763 1141010.669 0 1157120.985 0 0 589992.8055 818298.6335 909053.68 0 0 884970.7097 1131477.147 690805.7457 0 0 622924.3899 0 629279.2295 0 0 0 1319481.626 0 352953.0331 620653.1524 0 0 524626.9921 0 302913.1218 0 468905.2961 270857.4038 967238.9547 532029.7606 603725.4769 1186235.928 642501.7295 677795.2912 1458884.307 0 2081782.568 517252.605 0 540520.8065 0 374988.2855 755233.0289 0 0 0 213340.9437 0 0 845104.74 769559.4267 654481.0078 0 639945.491 0 0 0 686300.6284 0 0 584422.2232 576049.1531 1223705.406 564392.4488 0 0 484035.504 400176.6189 0 0 0 217726.8779 0 0 187575.9854 430132.4094 1515219.953 1154857.921 0 1054774.987 823757.7328 0 0 0 0 0 1470281.559 668478.0058 895892.6613 1072433.898 1557499.608 0 0 286312.0094 449904.4988 1167601.672 0 0 433825.2653 0 0 0 717200.2431 0 660298.9843 366591.6107 0 0 437819.9516 0 313980.8394 152257.9816 202696.3773 0 0 426360.4419 0 - - - - - 87.004 90.4 4 87.0041_18.1 41472.82444 61622.25075 95508.70631 109129.2743 146103.4405 121426.6149 98224.06504 91504.70734 145207.9584 223722.6006 170513.567 0 121271.5133 96098.84896 89660.78178 76523.89301 329284.9071 73883.38296 108320.5302 314741.0253 69590.12222 102012.435 212269.672 141676.2898 96672.7789 61243.14354 122716.336 0 1052696.572 0 81105.06446 252685.2562 91486.60315 37395.86827 135548.1556 0 609676.9728 47559.34602 55862.14506 34386.78928 260115.271 79515.40823 67900.75783 52763.76106 857574.1738 482225.8864 22430.45602 18623.84679 40469.663 26995.95981 43787.27239 0 128406.1003 47938.53837 973807.3775 75028.82272 40213.61298 158670.5418 134003.2045 88046.93908 0 33183.53009 160234.2589 0 143420.2279 115344.2616 161644.0905 0 114762.1542 65995.01296 117508.9468 92947.27185 26131.15738 0 57325.77048 388664.6941 89806.97812 0 0 88529.38524 0 118989.72 0 0 442470.6222 77422.62156 104597.1357 85531.61781 103326.8299 30134.96758 110886.7249 1177279.636 57382.99532 65153.14334 18067.59808 0 40047.51091 0 80258.01349 93042.18736 146026.9121 73348.56891 1060436.282 231964.5073 90438.82326 0 90099.12703 151172.5943 232108.3598 0 80339.50553 132956.2017 0 96849.53069 0 0 90315.27081 0 0 106519.9199 161432.4134 83090.08107 69975.55773 0 100121.4801 636102.5372 0 73863.95497 0 0 0 65000.5999 0 0 110789.0514 0 66606.34367 87803.32968 0 555769.3455 103171.4439 82249.31101 94661.80522 0 0 0 0 164313.7072 350141.7953 31619.98066 52077.12498 106468.725 0 137999.0728 103684.9673 0 0 0 0 0 156598.3348 505353.1476 69765.84069 119511.713 69137.86012 0 0 95110.65646 31317.23169 1157691.348 0 0 0 0 75641.47019 72576.93519 57460.69159 81750.10143 251541.4357 74038.56126 144024.9271 102690.8777 917485.9676 0 458128.906 219959.48 90944.98384 0 58440.21866 38736.24225 0 - - - - - 87.0041 18.1 4 87.0441_263.2 2442920.287 2232973.665 810495.4898 1833539.527 1588854.596 617859.7465 919775.3954 1247575.909 1719640.721 1069633.128 1089545.235 2202021.705 2328296.21 4396708.752 1666752.888 2312494.679 2396523.604 980123.6126 1307699.498 1356050.546 859726.24 2338633.573 1549186.403 1772857.018 1628181.079 1486585.555 2289389.579 2420701.777 1416945.763 1748392.233 1376685.275 1194075.119 2016373.781 2529467.529 1084765.81 1205467.542 1237483.039 1618365.02 646245.18 1061444.029 1949362.236 2245705.642 2721378.796 1090691.152 944629.5696 1338297.035 1947706.403 1131138.918 1608407.51 2636016.52 1387515.926 1250089.601 1190242.615 2417614.794 919662.4856 2190999.332 1124911.314 2404913.043 2261098.278 2247037.955 1641684.709 2064289.674 1373101.209 711242.4336 2876505.763 1539600.865 2139833.17 1760355.813 1175894.232 801385.7232 516012.6613 2344207.558 740200.505 1227053.43 1936678.089 1562968.158 2306029.741 1635926.079 1246513.591 2273008.78 1726489.731 1334331.146 1251939.817 1434021.089 1427478.174 1654676.719 2265150.172 2586173.382 1662018.579 2147666.857 1634201.385 1561797.228 1590324.675 2136703.36 1408560.782 775702.2246 694383.2398 1561703.086 1282044.602 1678632.792 1728278.197 1270404.811 1098162.688 823643.1766 1328890.349 725904.8899 1738056.69 1805182.278 1913003.318 1909740.311 1065523.585 1023597.547 2005804.971 2053932.077 1944429.888 973012.8425 1255275.603 2365034.808 392290.1894 1637276.164 1177300.401 714820.2168 1898343.478 2094459.414 2161012.585 1144439.778 1431701.793 1700063.486 1982479.882 2427980.467 2469874.537 1705343.872 2558699.351 1927790.279 2001122.201 2755011.986 1875739.365 1810528.293 2337249.598 1681128.188 2010267.348 1650919.041 1860415.339 1774308.945 677286.2265 2259019.915 1986421.138 842298.3526 799246.0126 716939.0473 2587405.433 1301853.91 1878768.022 1493019.01 2123914.789 1080943.001 2308161.128 852883.4964 1720426.378 1994304.519 2720467.725 2668425.108 1003710.096 454302.3375 429663.6114 2221314.491 1723856.511 882350.4112 895008.957 1792782.599 2131342.656 2304906.105 1213702.245 974099.3943 2322287.358 2268418.532 1747249.648 1951936.017 1061874.42 2326450.39 1772651.276 2412240.701 1552003.033 1684242.984 2076543.931 2281988.484 1786538.239 1326150.528 1472966.186 1044535.624 1001478.189 C00741;C01770;C01771;C02497;C16267;C16835;C19201;C19309;C19443 Diacetyl;Biacetyl;Dimethylglyoxal;23-Butanedione;gamma-Butyrolactone;14-Lactone;2-Butenoate;2-Butenoic acid;Crotonic acid;3-Methylacrylic acid;2-Butyne-14-diol;14-Butynediol;Cyclopropanecarboxylate;Succinic aldehyde;Succindialdehyde;beta-Butyrolactone;Vinyl acetate;Methyl acrylate M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=QSJXEFYPDANLFS-UHFFFAOYSA-N;InChIKey=YEJRWHAVMIAJKC-UHFFFAOYSA-N;InChIKey=LDHQCZJRKDOVOX-NSCUHMNNSA-N;NA;NA;NA;NA;InChIKey=XTXRWKRVRITETP-UHFFFAOYSA-N;InChIKey=BAPJBEWLBFYGME-UHFFFAOYSA-N 87.0441 263.2 3;3;3;3;3;3;3;3;3 87.0441_41.8 1492090.073 1822100.742 1288929.299 959762.9151 2808626.63 3537672.685 976349.5226 3363103.868 1568071.613 2886452.093 4260498.52 3304462.961 6870152.1 2455610.222 2362985.935 2799812.091 842187.8153 1428088.234 1783061.331 2060414.409 3097306.049 2194344.295 1304416.569 1514037.854 3017325.227 2704308.426 1629196.01 2557840.339 607687.5868 183207.2548 695323.8408 2413209.158 2608495.263 1809356.127 830511.8058 1235295.299 1227424.985 2246823.785 2119173.163 1058094.172 635393.7596 2578542.624 651745.7627 521258.5949 1929850.532 3321518.535 0 1293472.201 626422.0514 4162674.324 1537531.339 200773.2344 3717542.925 2229375.111 1877458.856 698260.0739 1627654.5 1029915.677 3080572.414 4203254.031 1015761.692 4119850.781 2460970.69 1129430.737 559592.342 801000.2455 1151193.578 1857860.405 1072854.31 4291420.224 532456.3214 2423817.931 1610304.178 1447519.833 1301352.752 2016480.019 2378701.597 451023.7814 1852232.565 1570821.695 1608348.498 1721740.553 512410.8203 3731581.389 2159336.959 1567076.959 2814503.794 2011029.11 1389628.453 3049080.991 2153047.994 1866041.707 2005088.207 2847072.688 355183.8865 0 1569574.166 1250140.159 774197.8848 855170.5457 1485001.65 1411665.117 2440166.551 896021.5398 710822.8194 1721690.606 3616109.315 2011593.793 2188741.069 3916143.052 731421.365 1233932.36 1011467.635 1092307.265 1325020.069 974590.6284 1430251.613 4058050.434 2012113.299 1912268.252 2285424.375 2458024.08 882446.9627 3179001.298 4135296.782 1003122.008 1860120.072 663494.4017 1939433.99 906050.7848 1486822.626 1011578.674 8142619.529 2750754.087 1646216.202 2343876.21 1382307.792 1551762.339 1228889.077 2561618.152 1972309.97 1358423.847 1115027.818 540451.4755 1124479.513 3146855.822 610890.0159 545466.2921 1709005.969 1797583.669 2833901.267 1200503.564 760542.5371 1663669.425 4079098.264 2753380.747 581865.7041 2009487.985 1561829.622 1491219.78 2356271.116 2151730.362 722155.0064 639400.2033 493300.8247 1697856.777 1270964.682 1551746.714 2092608.615 971639.1257 2581354.197 1122587.001 735774.3893 2290695.249 5374212.343 2164746.727 1447839.301 1745057.503 2079006.754 4651840.154 659027.5341 3588495.339 1320801.418 857066.7295 3098033.445 1740196.612 2896828.303 802213.1135 1986306.656 2711467.852 1215952.939 C00741;C01770;C01771;C02497;C16267;C16835;C19201;C19309;C19443 Diacetyl;Biacetyl;Dimethylglyoxal;23-Butanedione;gamma-Butyrolactone;14-Lactone;2-Butenoate;2-Butenoic acid;Crotonic acid;3-Methylacrylic acid;2-Butyne-14-diol;14-Butynediol;Cyclopropanecarboxylate;Succinic aldehyde;Succindialdehyde;beta-Butyrolactone;Vinyl acetate;Methyl acrylate M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=QSJXEFYPDANLFS-UHFFFAOYSA-N;InChIKey=YEJRWHAVMIAJKC-UHFFFAOYSA-N;InChIKey=LDHQCZJRKDOVOX-NSCUHMNNSA-N;NA;NA;NA;NA;InChIKey=XTXRWKRVRITETP-UHFFFAOYSA-N;InChIKey=BAPJBEWLBFYGME-UHFFFAOYSA-N 87.0441 41.8 3;3;3;3;3;3;3;3;3 87.0552_81.6 5117643.501 2993172.842 2195579.869 2183036.979 2175646.964 2741768.899 431392.9208 296886.5742 2241101.932 1856686.039 2039144.031 2077933.59 3482510.671 1900887.439 1344148.838 2499241.646 1295277.154 127544.6412 637730.0684 568948.6434 1806038.125 2146690.662 1506404.269 862747.4652 2174012.988 1795274.434 868630.6107 1120568.818 2926740.517 542576.7978 1495697.003 845297.0043 1666653.906 1047273.913 1749282.254 921821.2547 2148016.078 2036595.36 466577.754 1790022.071 1276714.805 2968182.392 1394791.406 1873985.338 2302553.926 1968203.868 2226277.653 2168527.794 2915380.493 3249097.528 4159130.168 3799803.416 697675.5213 1024693.452 1260333.972 944034.0782 1570152.211 1127901.472 1294783.48 1937517.589 1303193.095 1236355.044 3988958.591 1153577.479 1243323.721 971241.0077 780782.24 1653772 1503653.97 1198184.593 1215003.429 1184606.782 791316.3608 544378.0345 1061898.936 1447959.408 1015732.089 1120915.824 1896440.398 1664096.551 2197044.685 1824350.875 1418353.284 1725312.932 2013138.218 4195288.989 1669821.625 1196945.726 1051188.793 2408919.398 1024046.589 1023817.681 1146508.95 1459821.986 3577573.367 3463967.387 2771036.857 2840338.834 2477351.232 2340890.797 453606.1274 134592.0582 2075087.761 695288.0723 1903470.585 793504.131 1849780.697 858592.2303 1345625.223 2123468.713 1755378.375 1776470.953 1500540.626 2476154.095 1741868.805 749869.217 828134.131 1248817.877 2735551.714 1676508.54 128933.7531 65007.12106 1585610.654 1636342.392 1762574.39 1325538.24 1255548.719 2468715.232 3062750.292 4158041.311 1787362.946 1614767.05 1849325.785 1137492.923 3369694.776 1144212.038 788538.6995 1490035.626 1598527.274 1899944.65 1000464.703 1845426.538 2301364.262 3030109.494 3681842.165 2538965.327 1782054.724 1797970.81 458116.6522 468130.6755 1389457.667 790267.4671 957048.3918 700590.5722 1756731.654 1920965.135 1305445.851 2880066.124 1830995.589 2028869.106 2393058.327 2831268.933 1342034.664 1125845.534 1184842.305 2554862.592 1528116.249 500124.8133 617272.4774 1829310.459 1687975.073 2106536.171 1324573.677 2521029.842 3569753.914 2310584.255 1869769.743 1329569.688 1533879.674 2286283.608 2187017.352 2004965.022 1113232.907 1673804.025 2145151.805 699771.7323 911800.6569 1755183.306 1695502.887 2064962.745 6171601.919 C19282 N-Nitrosomethylvinylamine M+H Unique NA 87.0552 81.6 3 87.0553_21.9 0 0 0 0 0 0 0 0 14363257.98 0 0 2183348.595 2003730.456 1949073.535 0 602086.7909 0 0 2684812.307 0 18875382.89 0 0 0 0 0 0 0 15054916.68 0 1978096.24 0 2963413.434 0 0 7835848.29 0 0 1113476.789 27106718.2 0 0 2170121.81 0 0 0 0 0 0 587957.0003 974023.4478 948086.9918 878192.3908 288129.1068 982026.5165 426945.3677 363713.5098 3456804.384 340599.8793 857363.6733 1009868.349 1578759.429 353372.871 298047.2737 595574.8621 1823098.894 338818.0441 479917.5978 259318.3835 1327914.788 487036.0273 963799.4647 453625.0989 298266.4082 358999.8894 1301296.221 2663893.809 1355740.014 1383072.693 377053.9829 457773.263 344293.9772 313258.694 284131.623 1478691.096 36247645.26 297298.3278 931689.1666 445400.4653 875831.3276 1210264.25 22558178.28 341431.0514 338055.1238 367491.454 2238703.948 317851.2031 417217.9413 410310.4974 390401.0829 513498.5519 405167.8484 1420966.436 787592.2208 1054815.651 1366386.893 591981.4951 1110267.73 488235.5826 925979.5732 1749768.074 634680.1627 906702.2036 450421.1428 12398907.31 679312.3947 821320.1092 1533649.06 36976692.63 1039314.19 407476.157 405264.6723 1106689.952 389666.9471 1237071.178 407440.5205 1113317.907 20205727.16 784613.5411 486002.1331 719330.9229 1256693.035 1951980.083 1635779.672 2229388.178 555439.6621 926493.0537 638609.8235 540106.4096 414014.2357 384632.4405 472945.6991 482171.0893 439730.6188 544722.6908 88823.21367 0 2091664.774 0 129145.9996 0 0 0 2022640.059 1993634.683 1137033.458 0 0 4019650.017 5027937.501 0 0 0 0 0 3089451.352 4341147.086 0 1158977.906 3854349.171 2951736.445 0 3411756.394 38040811.16 3230429.227 3449966.934 0 2775693.397 3658277.716 0 2680677.971 4027938.747 2371562.509 0 0 0 0 0 0 0 0 C19282 N-Nitrosomethylvinylamine M+H Unique NA 87.0553 21.9 3 87.0679_88.9 0 0 0 0 757202.0543 609018.0941 0 181783.9023 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486009.025 454869.408 0 0 0 0 0 0 0 4984388.008 0 0 423928.6783 0 0 0 0 0 0 0 328605.0304 247111.8402 0 0 0 0 0 0 629530.825 431951.6978 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 465730.4281 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 919804.5035 897420.0755 0 0 0 0 0 0 462185.4166 372033.0689 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325594.1262 361550.1209 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 917271.2633 914387.0888 0 0 0 0 0 0 220982.4318 210862.6524 0 0 0 0 0 0 0 0 0 0 0 0 2194644.827 0 0 0 0 0 223282.4326 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330367.5396 364698.688 0 0 0 0 - - - - - 87.0679 88.9 4 87.0791_94 1159469.267 1495693.71 1158037.769 1347670.973 510512.0133 652191.9305 0 0 0 0 42408.01572 0 146204.2747 178699.0973 0 0 0 0 0 33263.00941 0 512910.6147 211967.3533 0 504539.0418 425707.563 0 0 0 0 0 0 2677210.034 312727.98 0 0 153331.5654 60509.35559 0 0 102143.5618 0 0 5536999.948 159239.5635 345228.8418 1047627.135 1106892.873 1110196.937 605465.7714 835154.408 1257201.886 232181.0144 90053.60723 0 0 0 0 335663.5036 0 0 200089.5095 543946.6042 0 199899.3207 0 0 0 1076686.945 0 0 0 0 86761.60162 0 268734.4559 0 0 0 0 0 0 234959.4503 0 301301.7327 0 78273.30287 0 0 0 0 0 287471.9494 208471.0145 486802.3787 486042.8235 455018.6555 428222.171 574391.3747 560856.52 91922.05412 105513.7645 210918.7299 0 0 0 0 0 251925.0036 0 0 0 0 0 0 0 0 0 0 0 132504.3009 82944.69194 0 0 0 1464719.342 0 0 0 0 0 0 0 0 598213.9304 0 0 118326.2324 0 0 233699.5503 218811.8478 0 212975.8982 0 0 410523.7127 392517.1933 0 0 0 0 0 0 0 0 0 0 0 0 362063.1298 355115.9271 936010.5187 0 0 0 0 321339.5941 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 565466.3152 321410.623 437435.915 427348.762 383595.8629 680455.8869 C03047 Arcaine;14-Diguanidinobutane M+2H Unique NA 87.0791 94 4 87.0845_97.3 0 0 0 0 1241973.162 1082106.348 0 178071.1072 266166.3203 368648.9539 386370.4968 0 0 631646.4361 0 742781.6584 0 134018.534 0 260210.7625 387181.1719 571083.3658 371949.2349 0 1082772.061 1093227.16 0 0 280997.3813 0 2098722.894 288834.0757 259456.4896 193303.3809 410054.1636 0 307510.2453 287290.5099 144413.0219 0 306588.4496 436356.7404 0 588364.2988 1020139.455 1241936.795 0 0 0 0 956452.1198 658551.9602 359632.787 333114.7153 0 0 0 0 0 0 0 0 806368.6958 0 0 0 0 0 0 0 0 369526.4216 133726.7868 174069.3805 0 470648.3331 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1312623.913 1340905.808 569476.5153 373810.2634 0 0 0 0 275064.0976 317469.114 0 0 0 0 0 0 0 0 0 0 0 603343.0296 0 0 0 0 0 0 296853.7263 270343.5322 0 0 0 380536.7206 0 0 0 0 506450.3625 0 0 0 0 0 0 353902.8087 0 0 532792.9772 474076.6148 0 0 0 0 0 0 173167.4599 256588.146 308058.1482 0 0 0 531494.1082 373194.2186 0 0 0 0 993735.4163 752204.2249 524265.9693 366183.7672 0 0 0 170010.8002 204963.3311 538737.6335 0 378352.6161 1202823.752 0 654318.523 757409.921 566306.6428 0 593437.6177 561795.9893 1110973.277 0 420370.3051 494523.1236 440217.6744 476830.5953 519986.3002 0 0 0 0 - - - - - 87.0845 97.3 4 87.0917_13.8 694822.3569 135180.5358 84419.20502 87805.28921 121857.732 61333.00061 53906.98748 66879.74777 0 26319.14797 0 0 0 0 136606.7884 0 603928.8847 129596.1495 0 39459.22297 0 16989.22422 56168.91753 0 60610.33009 26254.35496 0 4323402.472 0 0 43108.06385 46531.07019 54362.5997 41934.71004 49416.37525 0 71764.31581 169204.8389 101407.2496 0 428456.2559 90959.44491 0 0 34225.1491 41074.20876 24139.84468 0 64499.43383 0 0 0 90887.349 52429.06137 211089.8264 218406.7995 183679.9889 134006.7816 0 211555.9408 0 0 192901.1167 939542.2705 435208.9454 308424.9484 281771.9068 218843.4617 3842092.735 185615.73 174406.7861 1011864.289 113413.2285 78441.83582 0 0 269342.6137 261479.7061 170016.2608 113181.4518 531904.654 122935.2818 0 161014.1044 0 0 78756.84726 86383.70975 0 0 0 0 0 104916.8832 43485.80958 0 0 98138.97259 45372.00498 38166.81782 0 95192.68824 0 0 90020.63824 157603.8234 151845.5554 219221.4076 0 154704.5933 1651673.884 0 235080.1716 324967.0871 0 0 179411.033 0 0 158099.3638 76640.55667 137744.465 0 240853.144 171806.8648 229958.6069 0 0 0 0 38735.88056 128871.3015 0 0 0 940659.1528 234342.0075 0 0 0 198883.664 563536.7158 0 218424.4257 0 238824.7895 0 74252.84979 124964.5538 145320.1854 34808.17482 75426.58989 0 0 0 0 0 0 0 0 0 216780.3736 94685.56281 0 0 0 0 153593.3013 0 0 0 298552.8322 150376.4651 0 0 0 106352.0139 0 0 0 0 0 259318.8173 1111585.961 91463.03307 61463.0243 88286.92738 95195.35142 0 527727.7777 1058751.89 C07973 Piperazine;Diethylenediamine M+H Unique InChIKey=GLUUGHFHXGJENI-UHFFFAOYSA-N 87.0917 13.8 3 87.0935_38.6 3177722.486 3609452.694 2821869.719 2634392.053 1417949.248 1084681.53 4794657.213 1568695.567 2338544.858 1433970.693 1435303.67 1909711.342 6971631.007 5615390.111 2024172.589 4169100.452 7126055.583 2431791.339 1562681.62 1298977.072 2872662.458 969797.164 884935.5234 2040667.441 784483.9768 1503705.075 1370028.291 1795031.401 3059367.095 4271450.303 1633810.259 1162755.494 2597262.849 1783363.004 6162500.313 0 1923506.326 751100.6254 1715839.178 1349242.14 3542092.128 2104852.628 7716446 1268806.757 754455.6374 700939.1737 2445422.361 2477008.452 3811910.264 4474207.88 3497676.986 3357205.713 190528.4929 602520.9205 8911378.947 5357502.661 1220851.109 3221925.288 2410502.21 2781553.258 3762131.15 1630154.21 3149520.688 3476205.9 1748460.424 2219153.953 2949923.981 1799912.881 1121983.731 1440686.116 968379.9374 1797025.818 270583.8353 889579.6138 1933174.774 1678987.827 3111703.136 1427801.95 2798660.398 1179563.688 4114180.23 3754853.65 2849178.096 3013746.865 2875057.122 0 3452165.645 1964466.985 3139843.372 3810602.879 2057745.674 0 349275.8289 374243.7481 2750690.11 2645367.876 3674846.559 2562230.002 2186223.821 2223279.564 0 0 947310.6681 3673958.938 2072553.968 4739834.344 4233304.73 3768867.792 1629660.412 0 383823.8743 523769.7481 2769936.427 1436354.019 336574.9138 1387525.802 1202834.71 4804504.201 2132514.389 3956591.127 0 422735.5048 2799441.901 5724506.67 5739192.258 1701626.66 4309277.68 4379750.116 3554926.44 597721.7233 4715634.848 3741108.668 3709396.83 4901588.185 2880145.704 3078788.416 2472720.826 3997437.619 5662023.544 3527840.603 0 0 1647574.115 1655048.978 2579315.595 2763860.312 2216031.849 2249280.543 459385.4442 452844.1865 2312882.965 1253423.443 2960104.804 1971108.213 2642325.103 3205682.958 5148191.98 4873103.604 3366752.219 1603572.743 4315538.174 3418846.313 0 0 0 2018986.56 3072048.256 431496.3886 379837.5722 3600524.504 3723214.638 5509297.592 897135.0641 0 1496270.349 5654769.483 887627.658 7122491.536 1632250.849 2048040.151 1450539.558 1494544.188 1726952.985 1217612.558 3015523.803 524978.4671 540816.0766 2174439.572 2202231.82 3305617.317 3188319.565 C01746 Piperidine;Azacyclohexane;Hexahydropyridine M_[+2] Unique InChIKey=NQRYJNQNLNOLGT-UHFFFAOYSA-N 87.0935 38.6 2 87.0998_37.1 56477719.72 78235733.51 54210029.04 52948266.44 13701253.98 13004221.1 66979026.1 24894720.61 25567991.87 20677903.43 23506139.17 49889391.11 101132540.7 85245781.79 31520866.72 64652651.77 103668881.9 13002896.27 33651240.91 24956498.79 42625025.15 24550242 10010117.03 29001102.2 12290506.98 12709419.92 32278961 35194044.12 47712734.76 76268002.85 31149884.67 26989494.81 11866565.71 28293512.66 27790080.16 62014327.21 27814028.58 19585465.71 16744387.94 28587981.11 44854375.16 29822469.49 119437338.2 22474178.63 12059203.04 12166593.6 47795357.97 48583028.88 70188055.18 91907866.38 64004455.28 65355449.92 2161033.443 2284739.446 138245400.5 83716346.11 3558713.153 23817361.79 9153963.959 30194078.29 53972883.79 36048579.42 45545669.23 38191502.89 24468781.43 27903707.94 32636577.01 25899340.47 31037136.41 31965833.26 23913337.67 48112196.05 595042.3464 678987.7185 34470213.17 44360284.16 54374767.61 26410284.25 54716887.19 39503701.24 57576280.04 40074232.78 36281934.18 52247099.58 44610267.09 39567592.01 39125743.61 48237072.31 36718880.96 56504785.95 23571517.15 23529035.09 3252560.567 2922177.339 51246328.53 51513818.18 75057364.26 54046862.32 40464761.55 40884188.23 0 0 20599261.53 18428655.83 51811063.94 68524547.91 36202865.47 53161884.32 43113798.89 24683568.47 39898485.32 14763434.32 39570835.37 35569007.88 41851338.46 28888895.4 13146854.23 80598924.79 42489806.73 42238860.88 0 0 34063619 93208450.82 63300328.71 14544384.87 55267806.16 70068479.1 76836952.4 54567211.58 67817916.16 52638607.03 77062419.97 59133851.29 51040222.22 45274152.98 14621556.32 51844135.05 84877155.92 43956898.11 0 0 35250472.37 34405057.78 54448060.55 56963893.19 46986237.81 45641473.88 3953602.74 3963779.651 48769994.21 29185686.53 15724718.33 23768574.47 41695362.86 37119827.98 73152980.96 99238156.35 61360307.02 39732733.81 57044621.39 47561405.07 9060237.799 29440059.63 30294982.47 46528393.36 50254075.32 3491225.279 3976432.864 41503979.15 57654762.97 88206333.3 14941656.01 17843445.33 25696455.43 89596919.9 23449630.27 116655333.7 32252707.45 37689817.94 27844603.03 37618858.14 23378674.68 19909007.13 35069921.53 5364289.795 5739381.067 44484734.98 44993881.67 59234602.43 63235842.87 C01746 Piperidine;Azacyclohexane;Hexahydropyridine M_[+2] Unique InChIKey=NQRYJNQNLNOLGT-UHFFFAOYSA-N 87.0998 37.1 2 87.1027_35.9 3318954.174 1884307.705 962306.1614 4147524.207 0 0 1756110.915 3119106.416 0 0 0 0 2063576.266 2215311.074 0 1199028.354 2415915.339 0 0 2580889.656 718792.9056 0 0 0 0 0 0 1232433.795 1643798.598 0 587503.3431 6981034.801 0 0 0 0 0 3023461.182 0 0 354957.1041 4808067.945 3777504.424 0 0 0 1717112.319 2637183.674 4428909.737 1957807.184 1068591.422 2192187.363 0 0 2346726.88 1149557.568 0 0 0 0 570694.8808 4246910.992 0 0 0 3024286.745 4329339.455 0 0 0 0 2861536.617 0 0 0 3102694.275 0 0 3249434.622 5883154.794 2209707.517 5552359.344 0 0 2035775.844 0 0 0 0 0 0 0 0 0 2262885.472 4656450.366 3623315.538 3450684.267 3008625.195 0 0 0 0 0 6130987.097 1228589.907 0 0 0 0 0 2645209.623 0 4900464.321 0 0 0 1484925.612 0 2668377.024 0 0 0 0 1438317.289 3647527.269 1545975.615 0 0 0 2566761.788 3780288.307 0 2573986.726 0 1773918.321 0 2118059.312 2004717.81 0 0 0 1471487.871 3382126.585 2003660.602 2379720.237 4470354.524 3501173.231 0 0 928319.2622 0 0 0 0 1769611.64 0 0 0 3101084.273 3029596.183 2371696.978 0 0 0 0 0 0 0 0 1280865.242 1414777.545 0 0 0 5450177.461 0 2868483.757 0 1930238.992 0 0 0 0 1817611.533 0 0 0 3535112.467 4737940.838 1203885.252 - - - - - 87.1027 35.9 4 87.1468_26.3 0 0 0 0 1493934.342 1345671.923 0 0 0 0 0 0 3501655.657 0 0 0 0 0 0 0 0 0 0 0 1235549.592 1260231.053 0 0 0 0 0 0 0 0 13294440.89 0 0 2686392.394 0 0 0 5141963.968 0 4535535.412 1214563.964 1250583.222 0 0 0 0 0 0 3114774.354 1080665.926 3728920.557 1550401.017 0 0 0 0 0 0 0 0 0 0 0 10976619.04 0 0 0 2767914.228 2158395.087 3376614.19 0 0 0 5448991.075 0 0 0 0 0 0 0 0 0 1464628.802 4472228.535 0 0 2310333.155 0 1344762.565 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5561975.553 0 0 0 0 0 0 0 0 0 0 0 0 0 2104733.655 0 0 0 0 0 0 0 0 6750385.289 3113738.89 0 0 0 0 0 0 0 0 0 0 2888968.96 0 0 0 0 0 0 0 0 0 1920164.283 0 0 0 0 0 7633276.299 - - - - - 87.1468 26.3 4 87.533_26.6 1395972.248 0 0 0 0 0 3938200.248 5324680.629 4921325.042 4820130.488 5911948.449 4057499.166 4651809.253 4793323.117 8106687.522 5855202.801 7342158.211 6145040.733 5466608.49 7267450.808 2612515.596 2951567.286 1904260.028 5375406.037 0 0 6315100.063 4354984.37 4201468.921 0 7013917.542 8334138.56 2149831.419 4874275.907 6019117.434 3615585.268 6284448.312 0 4565401.903 6164187.435 4323486.475 3003026.48 2953591.462 1133171.158 7579090.121 0 0 0 0 0 0 0 0 0 0 3446299.107 666505.6046 5117583.353 5243858.377 4117579.482 5335466.115 4936888.467 3976856.116 3633626.546 1388046.69 6886745.439 4917066.111 6165713.893 5110857.929 4586251.242 5248521.043 5010276.265 0 9758024.189 3906470.337 5673459.222 5935803.982 799746.0134 2414215.811 10522032.79 5863310.765 5507657.961 4907375.316 2877059.238 4839180.307 4680055.272 5049841.157 3911606.398 1623858.228 4094784.224 5904572.451 4824728.451 0 0 0 0 0 0 0 0 988054.2679 0 3290803.549 3769269.012 3271186.087 2693129.616 5068320.347 4076899.827 6031603.362 5623568.322 7070345.07 2865911.115 5001058.004 3935120.363 6083598.207 2379691.512 6618878.326 3825470.944 4457833.558 7412744.201 0 7726953.363 2994142.735 3717453.113 6993017.758 1407722.624 4441284.868 4356108.792 4144259.605 4453065.744 4493876.04 4854347.708 6461198.965 5113952.328 4093805.471 3580629.309 1803331.742 5168486.603 5494344.539 5466070.718 0 3982606.442 0 0 0 0 0 0 1982627.729 2241364 3952558.83 3969677.214 3650545.134 3063496.266 3644626.436 3437124.662 8645673.341 0 4883055.202 3802875.934 4156699.633 3612232.66 3549233.617 11808246.07 5655303.536 3299209.024 4790055.83 1936758.551 2322443.523 4399533.657 3934817.557 8983903.941 4051015.369 3293987.319 2919687.188 4194316.367 3791974.333 3231037.122 4182333.269 4185544.153 3000992.988 4100853.168 4191994.519 4345865.425 2917708.931 1582047.068 2595329.645 0 0 0 2422430.774 - - - - - 87.533 26.6 4 88.0043_102.2 0 970371.3227 752631.0692 0 880409.8285 523764.7156 448396.9546 120917.3819 620438.5597 0 698046.4506 550330.5358 296970.0254 953739.9119 525339.2016 877577.325 591603.5575 583421.2366 733064.1016 324641.8412 637558.9255 795700.7626 999842.003 441152.1628 1231192.233 852122.7993 789381.6232 604857.4153 557792.3973 0 573091.0588 689227.9036 384052.2402 571235.1862 777645.974 0 603612.3709 702477.7417 43389.52177 4700.871757 745831.0144 691909.6643 680427.6285 554322.3887 326080.2018 0 54005.83686 0 0 291174.9313 509503.596 425528.9642 899915.5539 1101857.921 745278.2707 834117.9192 609595.0703 844693.6366 252249.8593 309487.4794 1533687.551 506782.1502 1051646.449 685237.4352 97258.88151 941552.1935 442772.4709 387124.6932 169372.2571 176215.1102 774354.771 339370.6999 1139325.957 960169.8684 327414.7775 1134066.91 251007.4005 318133.1051 90536.76211 526645.5767 130698.5306 288872.7605 708121.3977 853046.2089 0 871940.4736 1125461.895 139926.4217 299127.985 534003.7429 484004.6528 0 457275.8729 518920.8194 207138.835 548871.5409 371097.8522 287428.722 339420.1134 229345.376 578723.9889 573210.0694 958675.3024 273328.875 933265.4893 388994.4756 179695.6012 634504.7644 1312163.707 669164.8626 410511.5473 169328.8661 0 862331.5796 0 792219.5517 287483.4631 759141.7769 821081.115 785191.6394 519565.3444 579364.0384 746839.581 514205.6952 1187894.953 547110.2509 1230285.218 419892.943 0 497679.0576 0 984145.5985 455111.3619 459683.5817 254122.03 316540.2569 377250.7918 109502.9929 587101.2878 1012124.031 618870.2532 838891.1056 292321.7322 283038.7172 515810.4127 493354.7497 400767.0168 560460.6593 501511.1527 549354.2896 813917.0386 530784.3344 505746.8745 533054.3932 584542.1261 413459.0077 290233.9743 0 519156.2566 504222.5175 578446.7362 707648.9344 0 414637.862 429449.8654 628834.8846 375105.1379 556411.5611 580069.954 245862.1725 576498.5126 363404.4717 427629.9455 243598.5685 400499.3116 398078.4138 691303.9675 341939.5857 907340.954 325290.223 1926064.435 292072.5792 321614.825 446680.0488 508691.632 379917.4905 410831.1027 530673.1303 528412.1309 619451.3861 443372.0094 - - - - - 88.0043 102.2 4 88.0216_247.9 2748601.344 1731230.729 2155005.172 1350150.262 2074957.17 2227817.693 1791834.958 1072380.16 1596061.524 1637790.768 2288478.896 2755297.804 1460362.902 2913972.958 4046204.14 681514.1094 3134075.914 1665507.731 1349072.542 2328938.69 1839770.295 2083231.641 1318860.851 1317996.946 1372951.707 1496150.121 1439666.964 3734945.336 1794458.68 1184925.246 951048.1507 2206147.742 2417148.813 105599.6519 1773891.735 1322435.54 1239759.655 1508754.037 2355359.636 2742842.087 3422241.677 2110995.015 2424590.426 1735687.568 2627496.914 1135655.163 1551850.996 2041512.96 2253790.842 1638044.094 1741256.273 2061272.723 2671093.596 2090801.056 2330521.084 3241747.955 2630321.916 1206722.228 2843080.505 1917507.609 2803456.532 2344065.462 1625262.671 1695504.019 1760580.999 2106795.31 1878764.543 1770304.991 2114930.986 1250889.91 2359859.382 1778452.837 662278.212 1277771.153 1633927.889 2713382.758 1992085.779 2066633.057 3139658.52 2287353.824 1764526.827 2120476.988 2133017.824 788800.8861 875598.7964 1394278.384 1326223.545 1715237.526 2590793.429 1419317.617 2197495.674 1407913.879 1383725.596 2926177.544 2912696.824 2534742.394 673377.0808 425672.1268 2776785.676 1750383.62 542459.8251 2062801.305 1650444.14 1652354.073 1509938.439 2096642.361 2627875.047 1457000.426 2092633.063 3898277.015 3399628.279 2905692.59 3019498.946 1505382.572 1619644.175 2366555.375 1892956.775 1593519.914 1869727.967 1282934.081 1658823.268 1044314.981 1596854.319 2733171.234 1592555.781 1928679.587 3106795.048 2939306.532 3066133.092 2186959.526 1193073.522 2730099.589 1957504.438 2704604.73 1263566.218 1299358.285 1331186.205 1334546.072 1338309.245 1856379.143 1297748.795 1650943.18 1230142.386 2350241.164 2054125.808 1405027.172 1150616.556 3192856.367 972558.8544 1569834.484 1928596.39 2137909.559 1934311.477 929952.5625 2220220.081 977010.2969 2132982.387 2478014.82 3126475.147 1751363.484 2156344.171 885809.5562 1103309.967 823411.5002 1266680.405 2791067.948 2485052.414 1193687.029 2078446.162 2983204.934 2758973.527 4264283.832 2326371.47 1977709.782 2016157.818 1685126.436 1889700.564 1798088.916 1088193.913 2031283.931 1954366.625 3057290.96 1234127.019 1535554.017 1626210.109 3417931.197 1437481.835 2526091.443 594582.9891 2193878.374 998488.5352 - - - - - 88.0216 247.9 4 88.0393_10.9 367784.1697 0 45121.76235 203904.8782 17974.97454 0 49338.36691 87897.18994 137091.2165 99438.03263 91781.04186 85040.11757 115802.1017 612091.4592 657678.8765 604172.8666 449733.936 287592.932 0 148443.4482 227907.8437 93180.13634 0 66938.98772 170819.7593 0 94704.97145 509142.3949 482756.4913 467982.8878 279571.9068 232059.1245 122531.372 105937.5963 144065.8343 178294.8862 119009.7144 0 0 72017.06891 176155.4555 564876.1608 447734.3534 443352.4459 287282.5674 0 0 0 74207.40928 113592.419 108759.7535 147034.6338 32198.04912 118856.2216 336540.7742 302965.6351 373437.0945 246521.7358 145380.593 129052.8646 118393.1056 155865.046 174277.567 85760.76594 118686.5023 97433.83191 150338.4771 117911.4958 137623.0148 103814.9693 139810.8719 1565760.624 110511.6574 118956.3965 113182.0875 163356.9682 414045.278 386363.8872 294682.717 323388.5882 229724.7267 207609.2042 204657.8992 162614.1332 150505.692 112072.4585 147693.8613 112709.3393 134862.62 80708.87165 134263.8827 105848.9038 80730.44777 190502.8089 309023.516 146213.5854 133431.2757 128297.9899 100314.13 132815.3369 0 82380.9456 17142.50451 144518.2027 0 88785.62261 706196.3089 143826.9803 264162.6802 723707.5725 472386.5559 449311.7948 277282.5963 314212.8619 421617.6449 249387.0247 0 101338.5411 0 141455.1735 0 76835.19452 139134.8312 152801.3365 168707.8816 139858.8845 190429.9231 521136.8136 349835.2176 430311.608 455860.2177 195298.6489 62520.94549 157011.6707 212124.014 79009.12895 92204.46724 76978.05307 150188.6223 152597.2529 200479.7114 343320.5128 412425.8952 344586.7187 97728.92264 155579.4136 154171.2436 148818.3608 146612.8073 134235.6824 133739.98 152605.9806 137229.6313 147909.4102 144212.6463 221378.8797 204465.4034 216928.1089 196304.973 195999.7751 161984.6627 180123.034 103388.8061 145742.9346 126636.996 147616.1309 126008.4289 163809.0118 143222.2184 210734.8571 223929.8812 208409.7254 176175.3904 146741.5688 132992.8116 1148134.331 141254.8444 134798.5987 140171.9974 152571.9829 132566.0816 142548.321 225210.4621 219692.4754 219947.4583 164062.627 159164.0241 158258.1997 121653.3988 147745.674 156377.3832 - - - - - 88.0393 10.9 4 88.0393_79.8 9829237.087 17452525.96 10695758.07 9787391.853 6203351.706 6211745.926 1837262.502 2335244.609 1295877.309 3903002.144 3405036.915 3272898.005 6915709.02 2873088.287 4255322.098 3720061.498 1820242.109 1356225.076 1777185.025 2814689.462 2669999.006 4182230.375 3836789.466 1284071.536 6186568.331 6177698.389 2819200.987 2109494.987 2974206.875 2364534.922 1840755.311 1172414 1406593.527 1209453.547 1684112.967 1868047.495 5594663.267 3436551.767 1822001.293 3918087.579 3216412.919 3417428.359 3356476.595 2475969.185 6037001.301 5848126.061 9833128.22 10313011.9 18109437.15 18803416.09 11056270.02 12211783.26 3409058.133 3441412.333 2973191.578 3151336.629 2920482.071 1803978.714 3014448.987 3388724.955 3510394.901 2864484.959 4133013.585 2834414.097 1975264.898 2878104.921 1748033.505 2899753.382 4222806.116 2947581.575 2104406.088 2714682.675 2812504.108 2769340.765 2319981.391 1337658.261 1471949.133 3037765.996 2944465.372 2027258.222 2806398.441 2626854.016 4982726.058 4646646.418 2636805.347 9734120.162 4100147.595 1999564.044 2801938.789 3682358.643 2426831.566 2589935.553 5481470.319 5825452.924 9962359.443 10371852.74 16403290.33 16536473.89 10631937.04 10163391.89 2702531.108 2321131.173 1420136.311 412380.5635 4836815.711 3861862.947 2980625.642 3162941.988 5189274.999 3487526.891 4752082.212 1682332.866 4230585.277 4230706.506 2937014 2037621.288 3146498.48 2863941.895 2344837.854 2383023.584 2262249.28 2311030.6 2090987.266 3376952.347 2102782.288 3330328.35 2834038.764 1304625.821 3619026.281 6133376.842 3054553.697 2623126.17 4228887.613 2165494.831 4420370.058 2807327.993 2841201.372 2979803.674 3853741.528 2254892.889 6197216.723 4890491.19 11070639.22 11339668.22 19028928.86 16236447.16 9571893.294 9186325.039 2420764.894 2257770.251 2199066.013 2348870.266 1533750.959 1733297.345 2795572.405 1976061.003 4529428.471 3671625.266 1930013.422 3152977.149 3988185.251 5225102.001 2755723.878 2322716.573 3842781.05 1638505.67 3011313.787 2246344.147 2568453.376 3214344.271 2690683.899 2921702.876 1910674.241 2874018.656 3659483.539 3944015.503 2435758.627 2105433.655 2898237.743 3755118.124 4543892.809 4178891.396 2324799.076 3100478.835 3686571.989 4824773.974 4688843.914 9767084.83 9306987.267 15788127.18 16820912.72 C00716 Serine;2-Amino-3-hydroxypropionic acid;3-Hydroxyalanine M+H-H2O Unique NA 88.0393 79.8 1 88.0578_71.3 6049436.788 5432339.783 6552940.648 6322263.372 26148837.28 28231246.32 4782120.011 6360533.195 8729261.843 10380023.66 10455462.44 7587459.628 7595975.736 11123238.03 6017670.715 10591791.87 8898634.24 5899477.609 7620561.938 6916554.204 11057422.1 13601576.83 11976714.15 8243184.568 27595677.16 27303716.27 6752135.831 8808561.67 9624209.741 8458756.913 8250961.766 8383372.219 8743126.344 7303817.765 9142613.328 8982954.325 8637801.79 9085530.043 6986997.027 9057130.592 7638540.073 12257379.92 11971161.99 11172154.81 25795694.87 26055867.81 6060213.379 6112382.543 4902491.163 8970162.92 25878570.12 25575865.55 11223362.68 10888003.96 8227329.977 5050615.732 6597554.076 5403532.069 6849640.428 6989793.07 4665275.059 8176536.103 15211435.99 7069826.855 8387067.007 4859804.369 3938945.848 10328035.24 5202799.434 5960777.502 6536647.592 8948833.705 9594308.602 9696122.615 7680901.767 9936980.72 6644053.963 4607796.982 5634245.167 7087981.263 5602596.311 6954637.854 12392513.17 10127150.74 9062254.594 6434390.665 8244010.874 6353305.529 9226386.341 15631672.2 8577930.001 11905638.41 29305128.31 27960558.09 21035037.19 21246076.31 7321605.951 3584204.389 7641788.952 7259181.997 8449502.536 7620361.588 8835479.708 1154016.052 5550706.837 7632115.782 5493913.331 6744310.237 11157645.69 9384131.832 8519992.479 5962184.658 20434571.65 12156180.89 6016303.266 5545296.455 5230915.959 12692266.56 11850712.73 10136862.41 7328758.234 7206849.238 11710549.34 6390045.086 7983026.92 14263014.4 8070170.693 12908863.57 17155345.83 9971859.872 19599334.16 6655239.72 9918258.35 5042665.684 19467649.14 8493387.915 7741975.408 12142245.64 16277052.83 18152508.7 30279100.15 29764942.02 6609302.201 5890386.502 3030646.289 2158193.636 1400498.59 1445285.843 3191003.764 3310299.933 11646442.04 969183.019 3678344.658 3771035.053 13817896 13601333.18 9942685.806 12280255.05 5530187.491 7912127.925 18116174.3 21276569.71 16256074.81 14791689.35 13005513.76 14621506 10084664.62 3199978.154 3680753.284 17853169.57 17058786.75 13329080.77 5324207.43 14134292.58 20215034.2 18169603.7 18942030.78 8581609.73 14490446.77 16194999.54 17933452.73 11488336.74 9839427.495 13432703.63 13881846.17 16267528.12 16254923.98 1328340.671 1211959.563 2468330.058 7670241.136 - - - - - 88.0578 71.3 4 88.0631_93 31373333.72 14721383.35 9089468.673 7096120.925 3410621.977 3218692.009 1262782.064 991785.6772 1271853.332 1273321.447 1607152.94 1044473.849 2264152.743 2110214.109 982763.6432 1325878.684 497808.7985 448806.7879 1192463.5 1323810.48 1546240.474 3009775.801 867870.9579 1162063.013 3151252.412 3143581.114 1361511.936 1269379.837 1222371.999 969800.1776 1042367.828 1111217.921 887146.4223 1008365.377 1725589.078 674250.251 1731999.902 1606747.291 848660.4258 1541209.641 1950317.75 1496933.424 1171576.499 1052230.951 2775606.781 2975195.915 5679427.894 5478068.281 5000435.455 11944726.2 14411452.9 15345904.96 986089.0772 857191.3138 0 0 0 0 1598178.728 556122.496 437450.2705 3389541.488 9326415.822 11608785.53 9406857.086 2436738.705 0 1158903.23 730268.585 509318.1102 424314.7812 0 777329.1123 361699.1414 1460171.472 1649017.344 163742.4052 0 186823.0489 593139.5288 0 1670031.017 3916810.768 1751997.238 2732228.21 1972326.57 986888.6049 0 1214313.058 3102947.414 392567.8614 0 4792370.397 3503674.518 7440266.954 9975613.07 8707341.738 12479667.16 15625904.98 15019832.76 1281742.99 757923.0893 3753797.976 0 1875683.558 1801212.557 2228389.517 2096935.154 4083217.519 1887128.512 1006399.916 717181.5554 3952888.889 1825369.54 0 0 999759.3411 1381665.567 1077705.105 3325017.472 987711.4946 631902.2651 0 2536465.158 0 1610203.158 3143317.886 767867.691 2301128.139 359290.345 1404186.484 0 2040059.362 908882.6554 7405777.667 1087851.713 729818.5355 2082594.564 3823264.468 2153433.199 4797067.431 3268894.671 7655610.377 6888280.635 5307285.973 5144722.366 9378881.51 9671571.221 126326.7375 186552.9734 1239402.343 231347.3517 253380.0626 336711.183 796601.5 1188828.706 1906999.709 0 0 293590.3674 5630443.561 3811382.676 3931258.058 1871150.234 2246038.906 729343.1116 140147.2975 314898.6777 323072.1027 2446109.376 0 0 0 2040050.22 2999120.092 2626417.531 998060.7841 0 3129356.527 1626824.51 3550243.114 958884.6864 1346744.228 760493.8537 1700835.618 2275784.888 3326611.403 9804428.103 9077133.754 7696712.585 24837266.4 C00062;C00792;C02385 L-Arginine;(S)-2-Amino-5-guanidinovaleric acid;L-Arg;D-Arginine;D-2-Amino-5-guanidinovaleric acid;Amino acid(Arg-);Arginine;2-Amino-5-guanidinovaleric acid M+2H;M+2H;M+2H Multiple InChIKey=ODKSFYDXXFIFQN-BYPYZUCNSA-N;InChIKey=ODKSFYDXXFIFQN-SCSAIBSYSA-N;NA 88.0631 93 2;2;2 88.0757_213.5 40901603.93 21373964.29 82732504.49 57572971.57 61901060.82 51391861.21 42979823.35 28954228.76 48767555.26 39524766.91 34911393.18 50544845.2 45994907.72 125958828.5 88245799.03 0 0 88729502.56 35048118.4 56761095.28 47648257.43 90233177.6 29455230.51 62555514.54 47732259.07 64988843.29 59121533.12 107690368.1 190954374.9 106768288.5 130251535.6 0 77088933.85 52224807.21 66904536.05 51302000.83 52060992.39 39250933.17 13716886.04 57020563.24 35649236.95 84610206.99 143926683.4 139959796.2 129198827.1 61576364.78 60882956.24 74053968.13 87859639.27 39566042.81 62908192.69 57274953 56792616.95 66453490.43 96051467.56 93695564.6 109390324 74678494.05 61053530.29 74638051.92 45333627.77 33938400.98 62112317.66 122383410.8 55511175.63 46624404.83 37617694.77 48401774.59 47759114.91 51053079.04 49520388.88 69280771.84 5622968.595 40840198.87 90688383.93 59600623.33 144753986.6 131970614 99894470.58 15961116.52 129985034.5 143357151.2 90472354.6 89343190.36 75219063.19 52262381.45 57743839.87 63352914.59 48401533.44 42682307.79 5947870.474 79642726.56 27723144.88 42667628.52 73476439.07 90310820.82 59409519.24 95908471.23 71953343.95 74066046.51 22617311.69 35816335.65 69120928.79 57417936.67 27548734.49 21466994.01 40070809.42 35504758.62 44671704.45 60723249.79 84890171.63 127338394.3 99403048.65 136994862.8 117674215.2 156301837.6 10901893.88 59425196.92 79977241.21 47146706.08 35052632.79 49172570.61 69513356.99 75454973.78 70149425.14 60222751.05 40931914.26 31007628.94 162494019.9 130977081.6 83265662.29 57245670.74 88114682.53 68729194.53 52645502.72 41414548.23 19349701.23 58769264.56 36325900.44 56135704.91 45857413.97 111094673.2 0 0 0 99570037.28 112152383.2 120085391.4 35367860.01 59676561.14 70225727.58 33580178.22 47316247.76 52605137.21 57746207.21 73795888.27 77793549.68 134190366.1 84786356.24 56795722.28 64756584.81 61248704.92 35135038.48 57820852.26 52690781.31 47546445.69 75324110.49 59969074.92 54292150.71 130412071 84389929.74 209906685.8 60398119.13 42172056.71 57235877.52 59148603.69 27393767.46 39977163.22 47842026.56 25931257.42 60945348.56 76131357.88 109636632.8 77769763.6 0 92763489.33 32660887.15 0 31475073.92 60858119.25 0 C00555;C03219;C14452;C19332;C20315;C20339 4-Aminobutyraldehyde;4-Aminobutanal;(E)-2-Methylpropanal oxime;(E)-Isobutyraldehyde oxime;(E)-Isobutanal oxime;Morpholine;Tetrahydro-14-oxazine;2-(1-Aziridinyl)ethanol;1-Aziridineethanol;(Z)-2-Methylpropanal oxime;NN-Dimethylacetamide M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=DZQLQEYLEYWJIB-UHFFFAOYSA-N;InChIKey=AMIMRNSIRUDHCM-UHFFFAOYSA-N;InChIKey=YNAVUWVOSKDBBP-UHFFFAOYSA-N;NA;NA;NA 88.0757 213.5 3;3;3;3;3;3 88.0757_22 51258598.15 26341378.17 14637481.42 13937157.79 22826562.19 20990576.17 7601553.352 0 0 5331908.822 0 16086788.2 4321484.2 20940735.28 27355183.78 19173494.96 28936512.37 18783292.97 8582849.291 7866286.365 7824314.563 2430689.081 4147272.654 3552398.035 15496404.29 16146106.17 2748098.017 17412035.51 21869593.99 1711995302 25441698.45 0 5231254.226 6692620.062 6390594.823 638509131.4 6896292.946 3349631.289 2739575.246 2787356.627 6307402.893 11406862.38 12046399.81 15465497.03 33791578.9 20505063.64 0 12138178.69 10188546.32 80038425.17 59069073.97 61694399.39 93076321.69 97149947.38 144161948.3 107042299.4 140501866.1 81410726.78 45612465.53 12511251.04 26887772.21 5776364.507 35840811.11 138474262.4 83387029.42 42461170.45 17415975.69 83331925.27 118933645.7 54852696.71 47016523.27 7205001.975 0 0 18253875.78 126275465 110040969.5 203235706.1 182186648.3 0 135455613.7 197585365.5 129850301.8 160901171.5 43091228.47 92737682.76 0 112767195.1 92323923.43 0 0 0 83760516.61 211241567.3 0 131729914.3 93273366.49 78440940.51 33774267.1 24430401.3 71149194.17 69949442.33 0 46503804.41 0 23203259.63 0 0 0 0 231354225.1 94493170.23 131015923.4 128850536.6 161307923.7 260067109.6 52221289.83 0 22463044.81 0 84060968.56 0 0 0 0 82031555.56 55807918.72 163920299.2 193363591.5 195246147.2 116857130.2 187096102.4 115464690.9 105232933.3 0 80714365.39 48287260.87 86569327.3 0 91602938.41 117002558.8 196573525.5 137812142 135639795.3 224655370.6 22436243.81 20847056.75 19411020.01 21260305.19 19873137.27 4640656.875 4142020.251 5189083.829 9745051.179 8927694.69 8978994.379 953369523.3 1508921198 16747352.2 12526971.32 8834735.036 8325933.259 20188676.44 1805041.767 2330908.791 6674946.498 6562878.503 20564985.58 22827549.12 13581224.53 10015355.04 20064666.83 18218654.53 8917561.813 9021487.814 22250736.01 10894529.74 5387600.113 6894968.772 9421242.686 8948975.463 9331082.465 13699382.64 28605107.49 14123846.86 38846941.33 26089695.74 12602145.22 10121924.31 15074440.81 16564751.1 C00555;C03219;C14452;C19332;C20315;C20339 4-Aminobutyraldehyde;4-Aminobutanal;(E)-2-Methylpropanal oxime;(E)-Isobutyraldehyde oxime;(E)-Isobutanal oxime;Morpholine;Tetrahydro-14-oxazine;2-(1-Aziridinyl)ethanol;1-Aziridineethanol;(Z)-2-Methylpropanal oxime;NN-Dimethylacetamide M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=DZQLQEYLEYWJIB-UHFFFAOYSA-N;InChIKey=AMIMRNSIRUDHCM-UHFFFAOYSA-N;InChIKey=YNAVUWVOSKDBBP-UHFFFAOYSA-N;NA;NA;NA 88.0757 22 3;3;3;3;3;3 88.0908_15.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8732450.014 0 0 0 0 0 2573525.264 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244485.516 206941.3504 100562.8625 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 414020.1092 0 0 0 220718.6432 0 221723.734 278034.1476 334852.5691 0 0 0 0 0 0 0 0 0 0 0 134331.9784 202264.9964 0 135507.3984 429984.3422 0 0 0 0 0 0 0 0 0 0 0 477673.9192 541454.5296 625296.161 0 0 0 622128.8984 0 0 0 0 0 0 0 0 0 0 0 395552.9202 530527.9304 455236.6902 326146.6386 0 0 0 0 0 0 0 0 0 492954.6164 620527.0003 612663.6443 725017.7425 701125.7648 12112.54834 0 0 0 0 0 0 0 0 0 0 4755094.322 3773635.32 34902.00195 0 0 0 0 0 0 0 0 0 0 0 0 44768.28326 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 88.0908 15.7 4 88.1121_10.4 1135047.774 745687.4692 530876.3062 518958.0444 442780.6935 476639.5885 458412.129 391919.4066 427516.9782 399271.1442 387439.4832 433283.2558 378474.307 371438.9953 352284.9078 429048.4791 366518.7404 426275.2566 385284.4568 246835.1709 293585.5868 262126.865 478785.2886 338581.3383 427599.582 373834.5053 357508.2654 381797.1112 462473.7042 422588.0632 345115.698 331110.3581 305483.8638 352214.2949 333027.5655 2795970.229 371101.2524 366647.9753 385027.9854 403247.4509 347875.5973 240814.4203 374960.9812 430924.3846 451206.2804 440285.9258 334534.4186 338246.9261 409849.7589 189299.8099 463029.833 407560.5629 300610.1761 518224.5773 337704.7509 383708.0934 376385.0887 332138.943 341906.0382 352604.436 333710.806 387202.7953 287852.8348 3113921.62 1512124.967 1078054.501 1257671.983 574691.1752 667391.7038 593540.7885 490622.5718 401534.8954 578809.0622 554108.1111 359556.773 404790.9799 402247.2725 493005.2704 246102.3255 501733.3375 510017.7617 506111.8503 461021.2771 234106.5905 299998.5743 296458.6973 268326.1737 275175.4186 205601.0824 221858.3382 225341.4567 308791.5083 337124.4242 324871.5385 119704.0445 341498.3037 182595.357 542760.2333 259178.709 442663.2902 665009.6641 934526.2139 583258.9093 695153.6344 630020.5192 406669.3172 531585.7765 438834.2927 406267.7351 614280.2491 669469.8438 731252.368 561536.8128 675306.7515 615352.2986 442294.8823 503385.9871 414847.6227 319655.2186 498792.2377 715252.8157 710483.5924 367165.8662 469082.1506 263487.8589 415841.1018 396334.6906 349911.8065 420873.0994 339744.7968 437542.2462 284808.3733 372157.7056 393118.5422 319089.5117 488853.9552 472387.3454 349361.8137 389977.4723 301035.7799 627005.1618 438572.3914 588526.6181 356340.6112 438659.6919 412111.9124 377651.163 403875.4386 491920.7517 412178.0813 408998.0358 411807.2959 417204.8536 399851.3123 390980.0636 399212.5947 1034239.959 4187803.522 407487.8099 385364.9717 379610.6853 386885.9972 392450.0054 358185.3625 359261.7198 370914.6297 373338.3623 386420.4157 388245.7148 382455.087 384745.7963 399589.8941 386448.0146 380087.4093 374811.0469 362148.6341 376758.9126 358777.1104 341537.9075 377184.8957 361833.0466 360984.6802 384351.3547 382310.7498 380326.3713 406943.3743 383805.2049 367421.7395 350985.3047 387240.1546 405177.3871 C02640 3-Methylbutanamine;Isoamylamine;Isopentylamine M+H Multiple InChIKey=BMFVGAAISNGQNM-UHFFFAOYSA-N 88.1121 10.4 3 88.1121_99.8 656119.7764 598183.368 986302.4033 686491.6363 572256.1793 394568.4695 460762.8972 311047.7337 879838.0524 584654.6608 793920.3294 431362.0006 582189.495 319922.4024 413524.6215 907904.5456 234238.2045 1004786.137 423093.9602 245793.8484 387561.6435 441293.1689 290007.2138 746309.8452 370577.1231 239808.8065 318046.6861 964172.0996 813970.2019 696733.4556 465464.5354 447840.4605 597967.2007 736515.3919 990068.5096 626786.5215 656352.7646 646341.4283 442821.9082 739189.925 474477.7086 697693.861 785743.1938 755517.7121 484513.7396 612369.1664 750511.1492 1214580.055 740603.9596 568105.7973 190960.6158 445161.6446 501458.9245 826338.0478 739207.2038 830626.1246 553009.6457 614266.5072 1000691.783 809238.7775 971398.9107 735556.4432 954503.4587 1422601.628 618382.7629 743930.5315 699140.884 849637.3432 891246.985 523165.8062 537280.1228 797903.8429 254834.6813 50294.34124 662848.0542 463778.8144 835131.6076 312200.145 681463.9089 371325.4603 413983.1233 511284.2877 478244.4438 400369.8055 663281.3327 575316.5864 766760.8254 629520.8921 570635.3374 569097.7136 69807.43542 601228.7026 344210.1579 415120.5616 788355.0592 819178.1037 415065.3334 228973.3668 368894.9488 327278.4608 316163.908 175813.0117 894939.9106 598849.17 690987.1363 488689.7529 664155.9318 744117.4956 683023.6378 562900.7552 613721.0662 460410.5032 613463.8526 719379.995 115909.6105 627432.1267 909464.606 694301.6675 636964.0283 466523.2635 419829.6187 361250.9051 676076.9955 1212104.545 450758.2436 532799.6382 775324.3312 667169.7555 799497.5367 733701.844 719895.1721 721045.1344 843217.1022 655857.6057 282256.142 446545.3395 1189160.416 648626.3786 457007.4846 664269.1658 489657.8659 558460.2583 410521.9353 629138.5103 435307.0543 533965.1346 488775.2385 536646.6162 475405.1965 304162.5605 793478.8584 724825.9989 643412.9942 535599.1471 682490.8923 721306.0012 316277.4095 0 574153.4335 617117.8573 484439.3408 1001796.394 390093.1289 0 192081.4014 678476.7823 647725.0466 573197.6579 539505.5848 738112.7054 348627.7585 853797.935 440904.1066 851763.9619 311764.2706 1265339.715 522260.3251 819210.8056 393906.5212 535109.2137 303973.2737 1248816.449 429052.2925 540140.0645 760593.8356 482975.9324 936560.2843 517256.7612 480437.0305 601219.9757 692278.9882 C02640 3-Methylbutanamine;Isoamylamine;Isopentylamine M+H Multiple InChIKey=BMFVGAAISNGQNM-UHFFFAOYSA-N 88.1121 99.8 3 88.4319_169.6 298677.0703 1005639.694 1011403.75 832154.7995 0 0 601181.4086 816728.6399 0 0 0 0 0 0 1766649.811 0 0 0 0 0 0 0 429549.7337 0 0 0 1429232.835 507283.728 0 0 0 1183777.035 0 712923.0851 0 0 441800.327 0 0 878818.7523 0 0 0 0 565442.2636 671715.8407 1770215.795 1092777.556 901021.71 2700650.289 1284976.349 1808211.552 1121232.096 1229982.396 596092.7007 844884.0148 627735.9187 815780.3608 554590.4223 983486.6791 979071.7373 352469.8412 607396.3541 0 1188346.128 1468670.203 1065166.225 652047.154 1259999.967 738232.8893 1423673.863 528000.8791 1084582.748 1137941.929 749343.4821 658568.7142 924323.1926 1358076.702 751987.7408 844170.6029 1012341.563 200592.0956 1057463.489 599173.0267 833437.727 610358.0583 901056.5019 737366.5176 840707.2772 501124.1462 881187.5827 657117.6377 523502.3737 713460.1334 959018.8821 1557602.97 552601.2252 845042.088 1479037.328 1410802.543 586933.187 784853.9141 776621.6229 686739.8087 809649.9575 733577.148 771930.8054 803516.5072 449628.9624 703555.5545 741244.2624 860087.8504 812412.2407 471809.5179 676320.0569 398367.8706 619507.5715 734917.8983 663191.9773 720452.3842 847711.8329 1022307.182 939066.7241 599988.6224 851330.7736 1938974.816 2326356.25 801312.1666 2188575.921 932419.0382 471071.0201 894352.0385 1111122.244 613873.8883 1032333.571 995774.3126 714368.6694 501100.4508 816873.3703 934030.1691 531278.1839 796213.2161 1324050.754 1008657.03 1474459.546 1797101.677 2026620.718 1493823.086 742161.0079 977814.4464 1629715.966 759030.267 1016941.017 747926.8888 838782.7492 623787.2795 1053988.641 0 798579.0121 1024125.086 999736.9444 0 0 0 0 0 462411.5745 861255.5824 1126610.269 674515.0129 1091867.977 613644.4379 898873.9414 1196740.755 941651.0831 971828.1654 750341.9777 0 1446576.744 664110.5293 1048184.845 551295.8071 708818.7222 561902.9524 348308.1544 842141.0799 681177.572 663098.9946 1794660.867 1189178.635 1326499.46 - - - - - 88.4319 169.6 4 88.5091_194.2 4448776.29 4895047.009 5337300.361 5500220.639 4154433.729 2386607.213 490662.199 4105103.874 6297752.764 3103213.455 732636.7696 465039.2653 1171631.852 8977992.444 0 6013145.187 7081665.146 1831257.978 5052627.356 3199180.882 2749259.982 0 0 5235776.698 4409821.475 4193279.024 942994.6342 0 4500244.81 4011600.281 6799282.34 5399961.552 8675357.597 0 958098.3235 0 2965630.876 7410073.367 2898149.24 800386.2446 5673991.897 12183353.19 5778719.671 4974311.918 0 1917613.071 0 10353183.65 0 1009213.857 1392233.351 7534137.784 6590056.539 2762015.727 1991637.56 3060031.603 3803727.16 6146302.667 3369154.479 1315548.052 10907893.1 6483711.339 8994793.218 8810113.717 1696055.671 1939597.194 764807.5528 4391511.228 1876241.364 6943000.35 1574523.154 2266414.68 737600.3475 619890.4314 1317991.584 2534033.396 2406981.932 670856.4071 712093.3061 3200222.017 1958722.416 1451451.402 1653051.793 2715960.487 3496120.038 3828736.332 5829682.728 937442.7306 441450.719 1092362.681 619662.1139 2360469.485 2781831.628 1835086.552 876370.4579 1184867.943 4035983.382 735996.4871 1293987.616 1379774.28 2993927.264 534300.9303 6648031.578 5804902.89 6543014.957 7503467.637 6761832.272 11525582.69 4146982.186 2114450.54 5144103.968 3283177.702 2584658.207 3246846.48 0 723982.0663 2289560.039 0 4703421.33 0 0 0 1651136.031 3123777.751 6032922.556 7511981.881 0 3103118.77 8020097.977 1597160.468 0 2039233.771 1612366.614 3212113.223 8485071.405 0 1374006.948 4968809.239 2169540.106 9078712.217 971904.0319 2388436.505 1105563.149 435589.2007 455860.9084 1931004.383 482001.8878 849736.0036 2070334.384 2525067.234 13043188.15 0 0 8273136.543 5758453.408 0 2837664.011 8048777.689 3327053.134 1560333.255 3749926.963 3989457.328 3108353.576 0 1522440.095 5191410.869 0 0 987830.5459 3452471.506 0 0 0 0 0 2221133.592 0 0 4185458.305 0 1601800.493 0 4749376.918 0 7513421.166 2497434.621 0 0 675860.996 6806972.979 586478.526 C20670 2-Amino-5-chloromuconate 6-semialdehyde M+2H Multiple NA 88.5091 194.2 4 88.5091_273.2 7615180.787 5372368.846 2461861.41 0 9005991.45 2060787.955 1710458.146 2359415.827 4049958.606 202449.4242 2413985.791 0 880571.5357 2879559.217 6289243.466 2579122.125 4130871.63 978692.6039 4638792.496 0 0 3955047.917 0 7929792.888 5122987.218 0 0 537493.8731 2547320.872 977001.9796 2867616.877 5731500.845 5009611.935 6243603.204 0 0 1003280.062 5033632.065 7085350.2 567186.4253 708897.6816 8899232.955 0 2417813.329 4509289.717 0 0 0 0 1024862.67 826122.5824 3665066.59 5011173.333 817749.0974 1290078.576 1136495.509 3415316.461 1541448.385 1717659.159 758015.3045 503750.8592 7927532.147 4100903.209 10967685.78 1150514.142 873635.5011 1161354.044 1654264.37 981396.0062 11165538.94 983089.4811 2502680.393 1050921.673 673781.9051 624543.9841 663350.6472 2141058.37 476352.4588 514360.3686 2119391.731 2608615.077 6432344.528 3003660.709 750676.6824 4741757.692 3852727.375 1875143.663 569573.2626 728180.6285 1629974.369 578290.7779 1102345.036 2046158.989 2024030.178 639971.3047 519252.6679 1237445.391 703504.3315 1082660.908 715497.0244 356683.091 735255.6844 8710466.316 770825.017 1408953.119 5619241.167 2369977.03 8650801.995 4816637.009 591077.4635 1126724.714 7621025.84 4856528.364 3174591.049 326490.5694 621162.6971 959607.6913 311183.3089 3940938.179 540194.349 808709.2456 377796.104 2062148.871 1985510.75 2364124.155 5383504.642 1883667.737 4998129.149 2394254.829 722417.7305 570071.3177 1300190.872 5253827.129 1446294.386 4571279.488 426504.428 1345970.023 656477.2733 1085110.44 1250751.307 277878.5942 2308500.595 1102729.651 496232.3613 652682.2239 1050767.738 678371.2825 575165.745 1370517.963 1011419.61 9677475.906 1221692.086 547044.3003 2507494.205 7779518.922 596568.2568 5054444.629 6315493.238 4368300.65 1665718.838 890837.53 1446794.344 0 4517309.7 1621474.435 930254.3473 450176.5642 862935.7487 582594.7082 5686132.124 2909156.215 0 534464.8151 1406505.551 994028.5186 1592565.923 3177687.904 0 5972236.406 430769.3878 734223.2617 660774.8383 4364730.225 799978.458 1692120.421 1652141.208 475381.8046 845312.5919 640014.8597 2589578.667 857644.27 C20670 2-Amino-5-chloromuconate 6-semialdehyde M+2H Multiple NA 88.5091 273.2 4 88.5648_94.4 3209134.115 949261.7278 433930.6832 281983.6221 0 0 147716.7087 0 0 0 0 0 146738.9431 0 0 0 0 0 0 1085181.257 0 0 0 514071.4121 31664.91486 16738.46159 2375796.763 2450328.722 0 0 0 1418285.951 0 0 0 0 3072112.587 0 651989.2636 190927.9626 0 0 0 0 0 75275.5573 162338.2525 237625.1232 233715.2882 355407.3902 448324.6768 482247.6759 907402.7779 322244.3318 0 0 0 0 0 0 1322102.951 1407953.059 290648.229 420717.0242 309338.4024 0 1158861.187 0 0 856575.9392 0 0 409728.0644 126664.5431 0 0 332633.042 0 251318.9293 0 0 0 327363.2334 0 180466.9531 125067.8567 0 0 691748.3002 1957697.229 0 0 163045.9754 244524.5092 708237.9337 305926.5521 298996.541 280723.4378 363600.3655 442961.0358 0 194132.7069 0 0 0 329157.6329 553615.5757 0 0 0 0 0 0 0 0 0 0 189035.3502 172399.7337 186024.2416 457430.2427 250463.0203 2523762.946 0 0 0 264954.3558 2003405.223 0 0 0 0 0 0 588449.7362 1528357.306 0 0 0 669882.0001 203483.6008 484859.9515 446199.5859 584540.1458 673348.1382 636635.8719 238388.8417 185942.8346 0 0 0 0 0 0 0 92559.81106 0 0 0 0 1776818.516 576840.434 1350080.657 0 0 0 0 593420.5924 217658.7195 0 0 0 0 0 226127.8375 0 0 0 541124.584 607258.3504 0 0 0 0 1033553.116 186780.7061 578092.2749 296837.8266 327728.9712 400884.3935 559162.4738 - - - - - 88.5648 94.4 4 88.9526_285 1030569.504 1773066.062 954410.7287 2597536.814 1243856.571 1268686.331 502960.6397 1293395.775 1356886.232 1335018.146 1320633.298 1410015.979 1539891.375 1453611.679 1027893.394 965701.2014 1232483.789 1007066.775 1409420.915 1264014.005 1014034.738 1014099.2 1470004.922 1613968.055 1269899.976 1398775.06 1222247.802 880353.7864 1089511.73 664248.2473 699423.3894 1088792.362 957639.9077 1164803.525 983767.3016 912449.6705 979456.5503 1357697.989 1211145.886 975527.9505 1027088.777 623494.1154 707268.2007 839663.6964 953802.6462 990935.1591 987488.4479 1281605.986 1049490.195 1081319.486 1721928.481 900348.2129 1237433.089 1460875.289 1433838.923 1517145.13 1292692.862 1245638.399 1412682.74 1305177.15 1727604.181 932773.4837 1370318.82 636855.0894 1269903.848 1630978.642 1477426.707 1428071.811 1437813.776 1657973.852 1573401.107 868895.969 1427773.752 1188229.822 1643835.938 1332505.944 1318375.829 1368154.853 1299341.156 938296.2551 897576.4298 865529.799 752221.1406 866981.9743 906257.8556 1178461.431 1127725.842 1213901.958 1504867.274 875078.9776 1272813.398 1008690.363 1138508.85 905021.8604 1074703.034 0 1366288.73 266671.1715 0 1212022.217 1718160.864 1479545.787 1129647.768 1609043.762 1403892.212 1379478.279 1631696.103 1195365.309 1214493.929 730779.6967 554340.43 831515.1266 589204.0391 760722.4597 720870.8091 1195633.552 1329389.827 1174303.076 1394124.166 1130950.282 1744855.675 1387249.818 1327400.846 1753561.498 1735186.003 1310163.908 1166918.044 928288.7216 668657.9113 805094.4724 598323.2476 1048483.373 1453079.171 1520587.332 1205224.74 1082283.683 1402106.43 1120131.301 1383062.745 1186871.823 1107879.717 895879.6223 1184416.775 1278252.054 1254142.918 1075052.828 180248.1786 638340.7448 1184869.218 1767577.242 1184193.651 1844200.458 1806303.278 1723438.18 1363067.701 1260534.256 987205.1093 1020376.813 853818.2606 1249067.587 1028317.85 1003044.741 1020596.51 938971.2001 579906.9174 883811.3527 1192982.018 1846135.287 1705241.801 1057366.745 897455.0165 825092.9183 1146387.345 1018819.962 1091859.625 1436651.113 1119333.695 1344594.704 1356099.321 1374834.456 1179631.449 1233474.614 1243118.3 975615.6095 1068830.918 979397.8878 1164867.332 123645.3235 135156.4315 1442099.591 1331212.18 - - - - - 88.9526 285 4 88.9684_293 0 0 0 0 0 0 312445.915 560618.533 400648.5685 187970.637 138204.4961 387012.4894 516269.2265 372914.3813 480140.1224 448446.0584 456828.525 529033.6485 875744.1669 351129.6547 539246.1711 316046.6488 303127.3507 360550.0105 543635.5145 286990.4047 569395.8517 292935.6242 336534.0823 474174.9278 321519.0307 504348.6881 509777.5625 278307.763 151263.0732 393665.1863 360001.6504 463639.5185 363865.3452 279165.3281 419158.0474 568209.9272 321904.032 300300.4504 0 529139.2707 0 0 0 0 0 0 497552.5069 390962.0005 462588.4379 433110.9778 259242.4528 308764.04 414402.0609 378800.0064 419127.5467 479886.9309 648446.8972 981831.1036 440267.5978 436591.7762 283300.8633 304490.5021 560916.0833 357709.876 348682.2312 286686.4797 380481.6657 419417.7519 247501.7887 278245.9014 418087.8666 225078.1122 252709.6742 0 492873.6136 557122.1163 449476.288 296584.0745 216288.0895 378123.0828 303068.7629 330287.1486 446069.3722 305065.5877 318695.248 268259.4479 403333.994 336232.0287 201643.0438 0 396840.6526 223902.4709 0 0 216652.4634 258473.2734 451259.3808 192434.1154 430644.673 952093.1497 574148.3632 695812.169 341330.2105 297752.5115 447800.5372 748840.9886 493956.7702 683285.3905 270432.3946 272706.7538 0 436470.7899 592639.6123 422092.1736 397799.2231 319664.6247 262260.0289 336077.5157 351677.5785 355321.911 516038.4346 634731.7041 290138.8168 0 282540.5513 0 254592.9256 332490.1524 321417.4446 278468.4412 431539.3945 319359.7717 243925.6146 510103.805 409107.9461 311801.5203 303773.2731 192955.4852 0 0 0 0 513870.7903 211873.906 724119.5166 0 191344.3337 310089.5809 658384.2386 0 0 407336.0272 152298.5483 0 445137.4448 319565.6516 0 0 0 363111.5344 0 240178.2804 407192.7151 305514.5818 0 318343.0053 408448.0686 173434.3255 292627.4852 181521.2183 239649.4741 0 658419.4424 282618.114 529926.7305 397322.4116 439014.476 312054.254 392593.8638 338691.565 470885.1726 0 0 0 417297.9606 - - - - - 88.9684 293 4 89.0024_103.8 1946329.078 842311.3778 680454.8863 0 0 0 1385990.843 1646883.967 1188358.69 1028500.03 434096.5537 464948.949 0 694653.1038 253777.9494 1216614.661 1399016.726 1779777.845 1226558.708 951917.9321 472931.0906 0 0 1099478.692 528272.3182 769779.2375 751021.61 445721.3071 2455285.012 1204002.877 266185.5199 1124093.131 0 0 0 0 164269.3742 1118482.402 483310.3058 0 1312017.055 729405.8085 1554320.838 0 455562.4367 0 897288.2092 0 242612.6756 487871.6531 129704.4526 1505228.332 928996.6898 0 817944.3089 568929.7578 853323.9605 1265750.412 812437.1489 0 390615.9231 1417739.512 0 1649410.469 0 505046.81 625943.4022 806169.7165 870114.7771 895672.4588 0 0 179082.5542 467572.9512 0 0 0 74400.94621 0 684685.3576 111979.773 636610.5412 213192.2824 1179642.45 0 0 449904.9599 0 178288.6487 1113358.528 0 2692134.694 0 801822.9008 933510.044 0 243294.5103 216675.7836 0 638744.4962 220356.223 196408.5249 714031.5989 143624.1512 1902389.3 320913.6656 0 652191.0692 775412.6305 3036396.702 0 674432.011 1605864.996 1176161.796 1256659.799 510838.8639 0 0 255133.308 0 228414.0585 251483.8788 880029.6583 1061391.094 192344.4852 0 0 913953.8792 1108354.473 0 0 505922.1314 0 886632.9305 76940.04543 562088.3221 659326.1393 328198.1326 329653.2099 694158.0488 640838.2793 0 306249.1313 164087.7503 128017.3203 523280.4314 971949.1002 4068404.713 338031.9385 333650.7009 303661.5707 336768.0183 314669.9711 350031.6431 766223.1814 0 0 833806.7919 0 496745.6444 1034596.844 0 0 0 0 0 813449.8653 342925.9096 429453.9337 0 0 0 302037.3275 1885034.441 0 295822.8574 0 1215541.234 454128.765 0 0 0 280401.5038 0 383155.8084 0 506123.439 562658.3195 0 416660.2656 354356.5956 - - - - - 89.0024 103.8 4 89.0083_281.4 7978351.732 2634648.745 2728185.977 1900234.173 2859502.627 2850797.139 3559863.943 3661409.47 3599204.409 2881871.044 3262348.136 4739774.372 3576970.341 1697911.048 3971058.964 4431938.086 2578379.487 3360896.755 3833688.956 2361161.64 3738517.14 4084931.561 3698076.942 3353237.056 2864347.094 3383433.618 4130420.804 2313448.507 2004781.443 4090118.263 3517156.344 1901852.473 3226532.561 2742369.257 2458256.842 2219837.994 3985844.526 4605194.914 4755235.498 3433471.149 2943264.41 3580408.21 2875345.173 2373919.239 3033009.07 3071273.468 1564104.608 1726012.981 1219210.524 1827843.019 1758499.511 2408279.722 3521225.726 2553488.029 3523042.965 2579311.659 3235273.558 3906604.101 3704134.518 3163903.204 1731098.248 6161530.386 5593461.288 3896526.409 2060757.595 4475079.338 4366038.882 4613164.07 3273172.882 2857901.416 2275306.334 4414421.652 2881181.297 2702515.421 2478210.132 3185245.467 4174711.566 2422736.863 2314502.146 2452758.41 3991117.031 4436245.05 3181934.824 3000004.456 3076999.981 4114677.318 2983707.386 3086875.758 2456280.199 3393449.447 2886002.267 3338943.065 3354190.175 3609915.804 1847392.273 1673858.124 3499970.383 1640749.727 1464212.052 1810547.808 1876879.155 2651170.272 3581982.992 3510701.378 2980890.867 4417655.561 5926936.734 5754123.777 3713956.336 2345540.357 2763591.458 3939439.988 4470524.118 3586407.864 2388574.706 2582479.863 3050605.61 3101640.872 4408211.487 3673753.906 1951477.094 2998062.351 2235246.464 4193294.988 2532827.024 2430605.215 3339481.375 4226287.951 3234325.55 2810260.35 2729732.151 3015391.826 4741990.667 2945426.682 5535636.081 2893667.417 3602242.012 3848913.255 3327201.284 4399330.815 3321080.615 2864018.725 2347382.222 1158807.946 1711420.242 2064854.808 1507633.043 1762372.427 3145783.041 2280887.088 6064724.137 3189739.164 3296327.527 4578752.811 5235389.292 3094901.596 4816151.476 5030856.701 3989705.162 3268960.39 3014105.783 3092932.071 1813803.765 3212915.747 1261554.087 3789212.54 2950828.689 2048694.136 2965437.819 4508407.757 3694576.018 2508338.004 3042701.043 2498348.138 3557158.253 2578817.75 3530884.943 2764334.116 3622979.002 3557889.325 4116314.181 2822607.735 4111400.501 2582125.058 3415773.229 3568455.705 3127732.308 2396263.021 1075046.601 2919790.297 3422542.403 - - - - - 89.0083 281.4 4 89.0418_77.9 3010851.239 2286052.069 2307699.393 2638045.943 17485696.01 17263556.64 4263217.379 3208761.847 5133633.893 7668343.084 7340964.952 4089768.944 5113634.926 8728202.758 4753715.347 4457176.86 6066173.39 5410042.203 4395929.482 5613642.714 8423452.916 9342373.861 10260783.49 7358597.672 16426107.05 17306032.4 6403587.162 5804227.823 4963826.612 3390306.242 5737254.769 7044793.808 7823407.752 6434492.685 6854573.861 6052793.372 6833080.105 9082316.058 6641942.016 7982212.825 7360777.521 7753694.889 6596886.777 4317034.116 15590251.82 17035514.02 2277615.377 3099599.883 1418926.815 1722370.931 12637275.74 15288740.95 12182182.68 10532250.87 7017373.409 5578523.692 4828885.013 4660669.402 4992771.148 5470373.934 6359891.9 3936440.117 9969324.824 3152841.297 5884302.075 5085921.582 4654331.921 8067525.138 3064527.503 4719898.104 5466565.663 7304192.627 10692415.88 12221834.78 5064942.023 5129958.09 3847626.18 4968698.633 3834373.432 3548393.842 3915252.406 4722006.055 7045322.752 3750246.628 6644262.443 1833702.233 4375441.058 5772213.951 8773655.536 9782013.758 8161611.43 6111743.911 20687626.49 16263308.78 9678463.991 12838237.69 827201.8897 501140.0401 3312268.31 2204824.183 9014270.855 10120407.29 6468278.692 3479485.717 5184938.256 6639861.031 5559800.036 6033556.445 9830150.78 1006362.18 3787147.93 6215902.558 6448961.893 6943954.345 3855002.873 4958436.257 4227154.471 8372925.013 8106367.056 9969884.915 9733071.433 9431210.273 12717698.23 9268466.857 6186161.905 9213997.705 6199576.235 7828986.717 3119946.81 0 8900305.617 7729541.694 5787837.533 6188295.702 9789667.756 9046567.784 7096359.013 11460198.29 12067322.35 12128143.97 14123052.4 15839538.81 3411188.929 0 0 332528.5378 0 747102.7723 8553861.395 8110715.36 9160729.89 5988105.328 5197369.542 5925274.959 8564549.939 11337811.73 6120784.613 6640620.342 3948838.847 4657823.908 9326413.068 8573075.744 4841318.046 6509171.71 1177396.611 12939447.35 7990010.181 7965427.767 7468442.752 9378366.829 5625732.633 6259783.038 5549978.914 8954967.534 9695147.457 8496456.746 13539405.98 7551749.697 7550187.758 10882128.54 13478901.47 6006435.409 9652283.007 8445828.814 9194644.132 9083420.866 12484454.19 308563.1659 973521.9889 1195106.446 5291420.854 C02123;C02504;C03328;C04411;C05994 3-Propylmalate;alpha-Isopropylmalate;(2S)-2-Isopropylmalate;(2S)-2-Hydroxy-2-isopropylsuccinic acid;2-Isopropylmalic acid;3-Carboxy-3-hydroxy-4-methylpentanoate;3-Carboxy-3-hydroxyisocaproate;(R)-2-(n-Propyl)-malate;(2R3S)-3-Isopropylmalate;3-Isopropylmalate;3-Carboxy-2-hydroxy-4-methylpentanoate;2-D-threo-Hydroxy-3-carboxy-isocaproate;2-Propylmalate;2-Propylmalic acid;Malic acid 2-propyl- M+2H;M+2H;M+2H;M+2H;M+2H Multiple NA;InChIKey=BITYXLXUCSKTJS-ZETCQYMHSA-N;NA;InChIKey=RNQHMTFBUSSBJQ-CRCLSJGQSA-N;NA 89.0418 77.9 4;4;4;4;4 89.0426_190 0 814631.8033 601902.3576 589372.3354 14443705.95 14481730.64 1262805.95 0 4586761.865 7040640.319 7185995.782 4486928.363 4245033.442 6169829.411 1448597.511 3880768.853 1677240.74 1255307.52 3660276.442 3056962.963 6461034.766 10856462.77 6538217.56 4526086.01 14893405.76 15253636.4 2934898.359 3163709.016 2979587.571 1448178.596 1866387.081 3848024.476 5160419.942 3739671.353 5822444.257 5639680.704 4864740.239 5187826.507 3323692.999 5481398.244 3702264.186 5352952.007 3861118.901 3158287.145 9755680.526 14420378.84 883220.269 890301.0548 0 0 8086117.843 8031807.516 0 0 3206433.238 0 1479027.839 0 2621515.902 0 0 0 11691321.84 2429114.977 0 0 1095008.57 4670293.484 1651491.163 0 0 4069911.844 2590947.048 1922031.687 0 6819108.048 0 0 0 0 0 0 2700164.226 4014272.175 4212472.57 3491470.695 3680759.361 2642459.86 4343007.09 10229285.4 3539772.356 6101266.926 16513047.24 13654602.16 5657608.233 7349139.135 1340537.551 0 753288.8933 514912.0204 0 1087755.016 6668280.276 398988.2245 3413544.014 3675337.07 0 3397883.785 6821604.099 3509495.646 2675551.845 196208.9678 6394880.335 2325043.849 0 0 0 7104075.541 7009429.943 5854536.318 938628.9919 0 6285225.743 3611294.413 6088531.109 10493279.86 4182917.869 5892574.204 7960885.35 2633140.497 5965725.813 2360159.653 5677542.773 1716781.872 13973519.61 3952957.102 3698745.823 6652091.273 11399172.08 10711616.51 15222813.91 10837918.43 0 0 0 0 0 0 0 0 6855172.446 0 386442.7956 0 7387131.119 6263618.974 2951002.159 2689724.519 0 2666143.74 10502736.8 12200991.32 10027524.66 7487088.14 7239911.59 7731243.503 3954851.772 0 146878.1825 6067117.926 3551695.152 1708290.089 0 5964155.378 11616987.15 12161900.81 10206694.53 3814859.202 11076292.26 9596363.926 10785059.46 6289212.766 4150808.586 4548178.208 3872004.867 3985535.903 6881663.798 0 0 91907.11833 0 - - - - - 89.0426 190 4 89.0597_100.3 816457.1433 860122.1551 818774.1539 1435799.39 827843.7377 796253.2764 1458335.892 629018.6331 1179017.108 595831.8612 655175.2559 748541.4743 811211.1255 1604501.03 2385986.315 1253052.079 1100610.069 1631323.669 1036345.769 1022659.782 1111859.703 503763.1022 929408.251 296918.548 695050.1104 671252.7164 1314530.647 2418137.745 800988.0227 2661833.405 836217.886 1270264.775 1134602.974 1277148.324 985483.5638 766843.8634 1566476.128 1049828.643 522965.0365 1134682.756 1540157.281 1607100.271 1067033.028 1317235.765 958624.8569 1080118.653 1001510.496 1163881.744 537544.5846 679790.8957 677461.8064 706670.2865 1146823.287 802965.1528 1276839.513 2423259.665 1834948.023 1685040.807 1211727.696 1302452.242 797040.5389 999194.385 1083248.555 1897761.125 935845.4222 808060.1349 987542.8181 540768.4041 896284.905 868909.5485 946042.4132 891161.5885 583489.0025 655109.3492 683127.1037 862332.1096 1555793.237 1746746.827 1260708.387 1294148.897 2823652.9 2339999.765 1006836.291 844044.1682 635735.4062 874330.7164 905035.0273 906375.132 910131.3694 787070.2233 826211.391 805995.8024 732331.2973 822481.6746 1178299.654 1086180.601 864053.7089 1003561.582 1597538.408 1334744.503 165590.8014 577313.4191 258456.1782 891828.3496 710986.6271 832359.1189 738778.0123 839830.9683 938158.3094 1326165.232 1611828.039 1375204.83 1412101.736 1502545.814 2694313.531 1129839.831 1378044.282 1063230.028 919343.6284 711818.4414 487509.1788 929810.4587 763464.823 838346.5842 0 656116.8402 980637.7579 1394454.89 1653145.145 1574683.486 1318197.09 1057560.36 1145302.04 1030621.26 1402551.349 842730.8347 821445.6753 644805.4638 740711.2566 897288.8161 896539.634 1321756.766 2000469.058 2048460.15 2456752.158 1848037.057 1482283.823 1382050.986 1202021.94 889109.1987 771886.3162 1028348.517 837161.5692 954297.8944 404391.4603 966807.3582 1588228.34 2270448.955 1523362.718 1013744.035 1204703.839 1185378.95 1126821.263 303399.731 0 732501.9042 893096.6248 0 885948.2022 1478048.578 1764594.137 2623319.206 1962940.534 1282265.822 1366543.992 993470.3237 724251.9432 1019067.035 1177172.543 989514.0472 1130087.01 0 1365912.73 1346527.748 1451144.134 1108433.895 882627.8741 1273514.159 1071049.398 1079427.817 1164993.045 C00246;C00466;C00810;C00849;C01769;C02632;C14440 Butanoic acid;Butanoate;Butyrate;Butyric acid;Acetoin;2-Acetoin;3-Hydroxybutan-2-one;3-Hydroxy-2-butanone;Dimethylketol;(R)-Acetoin;(R)-2-Acetoin;(R)-3-Hydroxy-2-butanone;(R)-Dimethylketol;(R)-3-Hydroxybutan-2-one;Ethyl acetate;(S)-Acetoin;(S)-2-Acetoin;2-Methylpropanoate;2-Methylpropanoic acid;Isobutyric acid;Isobutanoate;Dimethylacetic acid;Isobutyrate;14-Dioxane;p-Dioxane M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=FERIUCNNQQJTOY-UHFFFAOYSA-N;InChIKey=ROWKJAVDOGWPAT-UHFFFAOYSA-N;NA;InChIKey=XEKOWRVHYACXOJ-UHFFFAOYSA-N;NA;InChIKey=KQNPFQTWMSNSAP-UHFFFAOYSA-N;NA 89.0597 100.3 3;3;3;3;3;3;3 89.0597_18.9 1587722.361 1288705.423 2975215.309 2904090.999 1442178.099 1253447.38 2266480.532 1826916.717 887610.2391 991613.9395 1759463.896 1071110.875 1126255.108 2913602.399 1420171.31 2620914.199 2535145.658 1633381.512 2197107.714 1872562.709 1589909.399 988837.9355 1002986.601 2295402.776 1163115.395 878868.5066 2832169.418 2371037.571 2058326.772 2130293.608 2743405.014 1567123.955 1229768.378 1471094.887 579090.8883 831377.6228 1097196.133 594121.5585 1316135.835 1115288.464 1767194.276 2073360.491 2813912.113 2318112.152 2254194.732 1260977.801 3265575.569 3323507.681 805874.5907 707339.6648 3358669.986 2996602.393 1234785.011 1123363.416 2242017.275 2437535.054 2954984.832 1482979.711 1116538.694 1160525.626 1785124.757 1971063.692 1127519.033 2158082.404 1651577.177 1656893.59 1576032.015 1163754.421 1694910.684 891268.3682 1588945.379 1273242.808 1389942.304 1496017.693 2132826.445 1435237.357 2111573.509 1662515.189 2031196.235 2011121.535 4039029.871 3239573.326 2135978.944 1139445.084 1492307.867 1098166.315 1327034.021 1991487.902 1448926.766 902648.8997 1154113.813 1063243.59 1128750.676 1800684.521 3268645.563 3495469.613 749319.09 386607.8366 3151727.209 2468856.722 1010564.036 1067379.125 1928848.201 0 1858792.369 2273941.048 501189.0509 970566.3544 1426958.461 1816658.283 1381742.484 1808304.246 2142495.103 3032963.917 2264907.513 2649949.087 1807551.968 2417257.643 2392231.433 1516704.39 1252240.712 887271.0857 1951607.787 2595236.46 904190.6462 548561.0137 1827079.534 1908645.38 3041557.672 1584510.568 2218873.332 2945324.367 949055.125 2459022.933 1631502.965 2380433.236 817205.4629 2301518.15 2047072.985 1809282.697 1460398.435 1454391.635 2752382.891 2265009.666 1490970.94 1193572.41 3326257.432 3228493.047 1434613.715 1189863.514 1962470.696 1117613.995 678507.7194 1067509.851 786016.9585 1588907.682 1657114.791 1363695.302 2116292.705 3009352.954 1768437.989 2293677.599 930937.8772 846315.3327 848132.1422 2319945.241 1700770.588 1477446.367 1372764.294 1874597.14 2476302.143 2325869.919 2685245.061 4122032.127 2058313.21 1563125.09 1125986.506 1392795.348 907334.7358 1537085.571 954061.2054 1438785.406 1704851.618 1998416.426 1698314.573 1835382.724 1310862.506 3635091.164 3225490.124 892968.8158 886734.845 C00246;C00466;C00810;C00849;C01769;C02632;C14440 Butanoic acid;Butanoate;Butyrate;Butyric acid;Acetoin;2-Acetoin;3-Hydroxybutan-2-one;3-Hydroxy-2-butanone;Dimethylketol;(R)-Acetoin;(R)-2-Acetoin;(R)-3-Hydroxy-2-butanone;(R)-Dimethylketol;(R)-3-Hydroxybutan-2-one;Ethyl acetate;(S)-Acetoin;(S)-2-Acetoin;2-Methylpropanoate;2-Methylpropanoic acid;Isobutyric acid;Isobutanoate;Dimethylacetic acid;Isobutyrate;14-Dioxane;p-Dioxane M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=FERIUCNNQQJTOY-UHFFFAOYSA-N;InChIKey=ROWKJAVDOGWPAT-UHFFFAOYSA-N;NA;InChIKey=XEKOWRVHYACXOJ-UHFFFAOYSA-N;NA;InChIKey=KQNPFQTWMSNSAP-UHFFFAOYSA-N;NA 89.0597 18.9 3;3;3;3;3;3;3 89.0597_204.5 2015524.384 1889516.95 1820932.804 1125604.151 1766052.535 1565695.357 1820918.787 2114067.434 713676.5128 1633928.23 971636.12 610919.3005 1091819.645 5411056.517 2787483.116 3170334.099 3911988.26 3601338.167 1292325.686 3043509.456 684043.9318 1250628.131 1515716.379 1375012.081 1297723.47 862122.2868 2448050.731 670190.0694 1483813.275 5778125.698 3044662.239 1532726.097 1251552.993 1928396.186 1698855.822 1771971.482 3455647.354 1720580.12 1352758.49 1505970.708 3987157.175 1785791.703 2267834.738 1946467.575 1617334.825 1345627.046 2321951.624 1651974.948 1974267.814 663322.202 1696510.354 733572.7805 1611823.626 1691712.182 3978984.406 2128483.898 4042744.468 2122649.352 2809612.224 1696630.765 2784759.916 1964370.787 1686706.436 2417424.058 1657962.036 1634475.286 1687749.1 1560880.454 1711559.642 1018631.33 794224.0202 907332.256 1970524.932 1453302.741 1547681.663 2780860.934 1713111.507 4039920.199 1702598.003 3562643.935 5128320.725 3147411.724 2090076.658 2401531.892 2900899.696 1776933.273 3158022.276 928715.8556 1769505.526 895344.7641 1265570.788 1960119.558 975743.121 568339.4278 4826252.762 1570831.741 2462571.023 1772270.921 2053967.465 2243268.642 2239478.852 1675453.465 701655.8512 1699697.506 2812134.257 1490987.424 947687.5334 1398671.504 2589748.496 5065379.736 1921733.848 1972629.683 1927036.21 1639339.013 6513721.068 2187899.451 2741657.535 1406596.503 2123786.436 1334848.277 1518424.591 1600899.71 1170647.78 2101312.03 1013725.441 1221381.631 2581660.968 2115303.312 1973960.091 1711511.923 1889391.007 4371877.539 1731687.294 2150354.601 1290949.901 1475985.337 1237196.907 1090523.691 1210186.242 1172946.815 1610413.273 1942166.647 3213792.412 2067547.153 2443501.054 4306933.258 3741582.401 4406873.381 3396689.059 2772257.519 442731.308 1222730.791 1596358.679 2887663.184 1019044.326 1938230.825 2528461.303 2429916.937 3010203.064 1979828.97 1663855.447 1411734.349 1238468.752 574247.6293 0 625736.8837 1003256.943 3275123.536 1994311.323 3104333.58 2717547.47 2530350.326 2480347.555 2041634.316 1970751.058 1725070.116 1326379.721 1236219.448 1423491.562 1299063.375 1592196.715 1184779.377 1575381.257 1632275.906 2208006.841 1794251.057 1678463.385 3511064.739 3589388.056 2187344.575 1938704.036 C00246;C00466;C00810;C00849;C01769;C02632;C14440 Butanoic acid;Butanoate;Butyrate;Butyric acid;Acetoin;2-Acetoin;3-Hydroxybutan-2-one;3-Hydroxy-2-butanone;Dimethylketol;(R)-Acetoin;(R)-2-Acetoin;(R)-3-Hydroxy-2-butanone;(R)-Dimethylketol;(R)-3-Hydroxybutan-2-one;Ethyl acetate;(S)-Acetoin;(S)-2-Acetoin;2-Methylpropanoate;2-Methylpropanoic acid;Isobutyric acid;Isobutanoate;Dimethylacetic acid;Isobutyrate;14-Dioxane;p-Dioxane M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=FERIUCNNQQJTOY-UHFFFAOYSA-N;InChIKey=ROWKJAVDOGWPAT-UHFFFAOYSA-N;NA;InChIKey=XEKOWRVHYACXOJ-UHFFFAOYSA-N;NA;InChIKey=KQNPFQTWMSNSAP-UHFFFAOYSA-N;NA 89.0597 204.5 3;3;3;3;3;3;3 89.079_100.3 1939280.287 739509.6824 712968.9018 505924.2603 586477.3799 493666.748 1332866.637 894583.6916 602934.653 433542.4245 866495.4455 656666.6797 583032.4689 1454227.151 2031463.911 1602472.796 1988021.814 1640237.568 866075.7979 1127012.444 733926.8904 538759.5214 807685.8931 787176.1698 557915.3003 511786.8955 999466.2901 1500509.2 1004966.044 2966860.934 1775426.048 1178223.066 670844.391 859615.0063 630037.935 1235897.059 680772.1432 555668.3439 600348.2722 871720.282 807482.2853 1101751.014 1022468.097 890040.2841 928995.505 574519.4149 826130.2178 908893.7009 732058.7663 418472.9422 1039011.471 693588.1191 875763.6156 885869.079 1449105.636 1388873.265 2030013.572 1079084.326 1129486.742 1005799.284 1020578.821 1049746.054 882175.4306 1342745.832 1190627.695 783111.6363 741869.8508 825984.0581 963788.3182 678203.52 849861.2802 705277.0926 647909.21 751323.1255 720270.1808 790089.9557 1166491.443 2543437.287 2003171.017 1323111.955 2522902.408 1567967.755 950451.9012 879957.5279 866504.4485 523096.6528 566185.592 682731.6007 689636.0999 534890.7542 499105.7343 533893.8514 539530.2243 809194.8971 1182144.3 856407.224 623910.7118 502484.6901 1133417.732 303467.8707 715930.8169 617372.0254 587848.4204 812238.3183 628482.816 795603.7863 918621.2948 627825.0317 864316.7716 1648719.7 1173570.37 1842830.416 1929790.226 1341999.446 2168617.924 1685651.357 1389373.558 878191.2344 795357.5032 787445.562 832542.6486 764653.4378 812093.9454 562545.0835 664983.1555 592046.8139 746124.8163 1243834.399 1133082.149 1787932.189 1099072.434 1276557.883 926619.1905 753139.1237 828298.447 718597.7257 724126.8714 827556.7669 615571.611 651796.0722 568300.1818 945668.1719 1715044.743 2084021.608 2171535.748 1869062.531 1221597.698 1044615.202 982015.7143 993041.4346 476797.2945 996762.5436 865581.0307 712434.559 802083.7564 1079746.426 2175906.378 2491863.789 1637006.858 1104438.192 1182476.841 812285.51 0 0 0 1055982.549 327725.0262 819985.5012 552443.5977 957341.6277 1361029.389 1812365.311 2278172.371 1400912.338 636470.0408 521692.8465 717912.0619 706633.1075 772079.3293 732937.9266 1085962.609 1024910.239 1055357.587 1473312.944 1161698.738 1106369.461 879568.1574 968266.5321 599445.7713 726737.5118 441929.3379 - - - - - 89.079 100.3 4 89.079_248.8 1002733.547 539147.2525 1470681.692 2132354.23 1890924.946 1909445.394 1417313.362 2235441.72 1713951.392 2448407.012 1564521.335 1483547.912 2636693.34 2800623.08 4354837.929 6700233.17 3053778.182 5485468.625 1659483.533 1763911.182 1637184.101 2025933.901 2007550.462 1443928.591 1213999.174 2104099.206 1303118.324 5775806.525 4530808.954 7366153.575 5894654.989 3655669.141 2293910.772 1971494.249 1502967.844 1759857.459 2527522.748 1245709.944 1732930.362 2512145.169 3183337.558 3018181.641 4271170.084 6051775.708 3058625.034 1756559.879 1489956.556 1943453.374 1762838.421 2056643.905 498479.3818 1918555.093 944410.4591 1435217.597 2369404.762 1890483.736 2689418.359 3747239.406 2455596.687 2739137.341 2134132.175 1693869.656 2213568.887 3373630.162 5196303.406 3252704.493 931334.4496 1982432.144 2448693.503 1801341.881 1408120.767 1956464.553 1572254.373 3141693.21 2499932.637 3679153.596 5473137.558 3723185.332 6284673.947 5573271.263 2954336.989 4254329.824 6038569.735 2797481.244 2004680.538 1682264.169 2856932.022 2892518.669 885485.393 1255764.21 1219127.364 1862120.112 1798135.835 4317143.197 5383749.697 1077222.852 2699057.328 1920657.551 2173634.033 1545785.866 2199829.507 2674745.071 1617199.09 1428649.039 2314640.679 988602.149 1148632.125 961846.7629 2791328.655 7196506.784 3884488.223 5749727.277 5336169.684 6779132.66 5246661.987 2630351.919 3250674.443 1918675.567 1827634.167 2255317.7 3305276.957 1730560.106 1907699.88 1331738.915 2238892.785 1436014.958 2434679.923 3337952.319 3546885.287 4658053.321 3194780.445 4578348.128 3276567.318 1648666.516 1739202.415 2008861.477 1109916.729 1651805.536 1553344.156 2370489.744 2775890.169 1261510.107 2949338.383 2062880.207 2163852.943 0 4959237.005 3138296.069 3095101.872 2448692.054 1462188.163 3188302.672 1423899.059 1941520.96 2385658.718 2077364.679 4863917.068 4496320.35 3164624.503 3150087.46 2170897.77 2344661.579 479158.7698 735338.2656 0 2166327.206 2479414.381 2339829.931 2913570.433 3885073.999 7368996.243 6697462.656 5947997.74 2315319.243 2306160.203 1862799.88 1027930.454 1491839.951 2027215.665 1388023.764 1574117.257 2380983.362 3533090.461 4728003.936 4380311.515 3822699.199 3133645.344 2786594.665 2134772.137 1127445.224 1915528.848 - - - - - 89.079 248.8 4 89.0791_11.3 1320953.519 644796.6809 529345.7779 274164.4224 274296.8747 404445.1611 259553.4105 382559.4041 420200.7156 273326.2814 316767.2679 309191.9114 240206.685 856207.246 1185544.053 1678749.724 1451274.066 888589.0661 333427.7926 376009.6484 235369.1592 254178.8376 190053.3329 150300.987 234614.9771 262669.2973 177166.8552 961930.7438 1161362.938 81874885.88 1387994.905 609803.2097 479895.4606 266950.2338 250245.5583 32217169.71 210543.1534 219295.1401 235869.0521 180380.9352 337950.9553 648780.8663 983596.4707 1168118.972 693774.8503 360484.4983 53227.90505 231720.6886 93306.91845 485238.1808 651308.5839 0 585828.8236 943931.6739 3172878.311 5962491.283 7271480.956 4195427.828 2109061.306 2155262.18 1491833.177 1187700.878 883935.141 6100427.616 4945193.109 2671505.765 1705181.86 1513922.027 540814.716 1611654.1 1323871.237 1197946.362 1347981.236 1651625.461 1363923.606 1566735.177 6276385.043 9347946.279 9198731.61 8051316.398 11695221.27 9723501.285 6568560.564 3933049.066 2100271.94 1338570.135 588841.3077 1103484.985 964481.3725 724300.8216 1122814.501 0 0 4376585.967 4952159.795 2810432.421 991973.4547 1902329.982 916284.3528 510499.077 1385366.858 1024320.821 858624.5961 633393.7715 1108222.839 1307137.443 1429723.362 925499.5597 1793415.259 5890144.209 5952287.689 6071196.03 6147376.8 6767752.146 7295145.242 7251585.639 5018750.62 1408907.792 1080492.166 1375861.365 984496.1131 754461.6955 724800.7105 648477.5713 759869.8978 1259121.852 1680453.167 4691882.571 4990406.093 6630812.766 5276434.356 3391266.314 1551151.833 1628358.774 1793173.045 1474170.465 1279321.719 869185.8445 1150027.78 799827.7302 2655503.042 5488435.886 5103556.779 7109894.437 8043832.73 1161595.517 631183.5272 556852.5983 470361.8079 554957.953 425384.4144 376488.8665 503791.3848 498101.8764 354639.1481 614228.0771 51888057.6 68393242.3 1280435.983 736451.9708 586631.9645 487291.4853 518717.5212 459133.4804 445179.7428 430241.997 476498.2761 409371.6431 613444.4462 925140.3004 1194952.884 1375915.194 1105241.661 618972.8169 496114.5885 384201.6517 466501.4681 386550.4546 468967.0611 414371.5563 475942.6528 405333.6803 784230.4674 1036653.643 1147121.217 1140143.303 659474.1109 466020.609 469023.1342 406601.1887 347673.7725 - - - - - 89.0791 11.3 4 89.1073_14.4 362279.8578 249783.5029 207285.444 242483.1078 228762.2315 233395.2976 193056.526 205847.6111 205368.4806 217424.6487 244464.5143 233825.6544 192525.532 187955.5849 171014.316 172808.7933 197652.736 170961.5697 150138.0417 166468.8661 174288.117 203922.9233 137864.4882 140868.8196 151425.1394 156823.7991 132260.14 151620.8965 139361.909 114631.6245 135131.1712 122441.1648 164318.4065 163512.2049 138721.8912 139562.08 130090.9213 141444.8356 132323.259 114815.9055 104021.8964 130041.0441 121543.8158 118107.5828 116799.519 117582.5476 104272.8275 116374.0176 121393.3013 193622.5152 156290.1567 164339.0305 188209.187 141563.2004 134568.9293 157530.5642 158860.3503 143195.7202 133266.3732 148099.0461 153243.5979 137444.0991 192162.025 201187.976 278304.9966 301519.3902 238191.6521 232008.8356 164438.3399 149554.4106 150455.8845 140506.0349 208813.3429 151528.1066 183658.2497 132148.661 139399.8553 204759.2733 139490.1949 130127.8731 170069.5082 140849.7738 122408.3224 142462.1114 142180.8413 143290.2244 119479.3332 133284.9537 135819.9085 136303.0011 152686.824 154505.7894 132253.0961 140686.0734 150064.4129 132504.5734 134807.5924 198271.9256 142981.6327 117951.6874 181827.2402 151226.6577 139248.2638 133535.8621 161725.0299 151806.4747 136769.511 163535.363 189848.2773 157978.9023 149679.2979 189033.1312 193539.8256 204028.9831 151495.3015 175486.1128 206699.8269 124361.5706 174431.3847 224681.2398 193442.0081 212717.0223 147603.1564 173129.2775 114271.4802 214896.652 147877.4707 119662.7853 151284.0724 180956.806 143603.979 127008.3144 168658.7331 105119.871 102693.5711 108905.6928 203008.9873 184994.2598 106127.108 149170.3632 195155.9412 221316.4587 135074.7161 159916.8234 135910.418 137693.2429 84128.14632 152749.7081 144891.8156 138538.371 118401.3296 147077.9237 149723.376 149594.2365 210494.129 137866.5187 171641.1255 193518.0081 172862.7742 200482.822 191025.1256 217192.4905 166769.788 148127.9313 170089.2721 198808.3678 229952.7793 192047.3437 153527.8144 169308.4414 285090.4352 126627.0244 163216.5451 184084.8319 174700.1511 126508.7828 168350.5207 199220.8513 167800.7243 131958.796 132468.8152 177096.5876 175973.5645 150230.1259 141838.239 157418.8906 147083.3726 117309.3654 124103.0831 119769.0094 134576.4588 C00134;C19227 Putrescine;14-Butanediamine;14-Diaminobutane;Tetramethylenediamine;Butane-14-diamine;12-Diethylhydrazine M+H;M+H Multiple InChIKey=KIDHWZJUCRJVML-UHFFFAOYSA-N;NA 89.1073 14.4 3;3 89.1073_70.6 6436344.251 4357020.654 3981289.662 3078110.723 4567244.203 3627858.782 4226660.8 3400996.943 3579045.97 2968244.716 3280730.128 3077775.743 2960816.506 3144908.783 2908568.974 3603027.551 3765700.799 3033008.967 3361064.86 3406152.073 2828493.687 2908883.78 3604649.437 3070041.641 2967814.496 2977269.946 4204952.768 3669791.831 2477482.265 1957846.302 2622608.46 2949183.215 3213573.161 2621338.913 2650311.418 1950518.023 2849098.724 2395410.702 2673068.023 2485533.05 2247419.348 2149211.497 2164399.613 2334951.933 2794135.694 2638932.881 1779915.034 1680019.614 1138566.773 2079213.403 1986963.392 2053822.903 2397691.223 2396241.444 2793309.065 2659086.741 2723665.579 2721292.93 2765013.441 2382951.808 2509913.659 2705167.652 3034873.573 3983114.707 5163820.816 4467312.905 5596967.88 3772349.865 4149322.353 3105114.787 4235554.557 3802547.349 2607469.28 3879746.832 3586266 3339521.263 3722703.078 3496308.911 3650901.849 2671674.427 3465069.858 2888471.104 3528450.791 2988950.334 3640308.444 2908417.919 3018970.994 3390468.619 3502819.107 3300136.948 2881831.296 3265692.125 2886405.337 2969784.306 2452594.626 2220842.069 2350889.877 2712073.044 2485091.196 3009338.473 4429953.971 4093105.322 3495478.468 2650401.919 3137662.013 3722198.365 2522683.495 3217930.711 3230471.492 2830489.865 3901707.014 4191519.048 3119139.081 3104254.356 4292551.814 3724245.619 3411035.925 1882268.513 2981719.555 3455231.452 3524954.515 4030305.65 3096126.368 3662898.412 2273221.285 3060801.963 3432599.929 1499971.856 3402110.348 3500072.936 3482635.833 3145475.003 3446053.313 3137660.135 3455825.771 1989458.063 2571292.283 3901572.752 2350892.069 2808740.9 1620539.679 3117514.328 1937347.676 1857047.056 1426111.565 2041914.704 2157711.138 2151515.786 4170931.319 3284397.376 3339553.62 4317634.917 3176696.885 2892659.463 3714454.455 2923708.833 2942171.495 2403031.746 3138881.083 4650938.332 3698539.833 2716454.957 2623269.603 2289723.911 747488.2071 3228330.34 4082795.771 3585417.468 3122933.355 3508069.99 2690854.924 3770028.663 3659764.707 2990026.341 2620252.811 2825819.029 3552141.714 3002349.329 3055997.364 3046954.889 3096919.872 3268282.989 3259822.127 3136000.853 3790872.705 2763444.53 2600764.989 2376932.864 2229614.922 2352458.438 2488082.031 C00134;C19227 Putrescine;14-Butanediamine;14-Diaminobutane;Tetramethylenediamine;Butane-14-diamine;12-Diethylhydrazine M+H;M+H Multiple InChIKey=KIDHWZJUCRJVML-UHFFFAOYSA-N;NA 89.1073 70.6 3;3 89.2888_38.7 0 0 0 0 1178235.615 1006555.936 623355.4086 1138774.757 1028775.189 1074484.558 2242480.279 10466681.83 763358.2498 1120497.352 1763879.054 1760682.507 3307330.991 729762.2585 3293787.909 2190237.497 1805184.71 854992.3301 2146691.007 1104784.594 1062677.536 1187319.682 4799670.158 1627124.463 654640.4728 0 1222148.825 3370255.848 640638.4563 1212332.649 0 14092453.86 2009841.538 1366179.998 546496.4965 1404746.708 1177102.138 3527536.14 717487.5074 1375263.799 1192741.339 1233544.619 0 0 0 0 0 0 824880.7503 3619611.552 9179679.449 800431.7696 813793.0541 2250477.439 0 1688393.095 4771882.416 1584420.971 4767489.374 2784531.271 1343672.435 866093.1907 1509621.959 943948.4754 2816294.448 1364412.573 1438854.072 982656.7259 1494407.454 794671.9326 6302309.98 4848219.573 3067380.624 1564784.198 1050347.922 1110552.571 985509.6208 1253915.142 1468873.924 1580170.053 3447927.413 3449416.716 765198.558 1407200.391 1491185.036 939272.3862 1768676.503 1205772.642 1270211.794 1352669.503 0 0 0 0 0 0 1281605.823 1901984.385 2580550.107 8324183.044 737144.4499 626430.5065 3635149.292 2176360.955 1222731.634 0 1363767.506 779049.0533 391515.3067 7015468.073 5736889.567 827002.5899 414493.751 5389822.728 463327.3131 4220032.53 2290287.873 1192647.265 960609.0589 5951117.755 7460930.261 724034.7947 756268.4145 0 1680752.059 5870542.362 843821.1761 463063.1451 2172669.336 5000489.819 1097349.958 790800.039 559429.6269 766071.1614 1293873.282 1370821.176 733391.2773 884626.4689 0 0 0 0 0 0 1363031.153 214415.3428 959423.2026 3070195.578 4299486.055 959204.9454 1171186.078 980092.634 0 0 656347.0207 202699.6229 4246752.185 752677.6604 0 0 0 0 2915115.435 314901.0488 220477.0386 2315249.481 2820040.097 732793.4384 4064796.702 6262713.542 1516287.32 1798542.969 6270229.855 7702930.887 1049917.937 245691.5581 1316220.362 7514504.744 1215851.318 998396.5361 761738.5633 735299.3067 765842.8321 0 0 0 0 - - - - - 89.2888 38.7 4 89.5068_232.7 78389214.02 110488849.1 175749890.2 40442201.01 32434972.11 0 0 0 6933655.529 89725607.71 0 0 41069308.62 54696189.12 0 0 15603319.65 22539815.47 46635394.13 74299193.19 75004247.36 0 0 185166537.8 86045298.13 0 53905230.99 0 19877738.13 39072110.17 89065318.97 0 108847530.8 32248768.3 12874848.06 6402823.462 94429702.95 0 6346662.079 6364811.244 129355798.3 42269148.83 47440723.98 23830726.3 0 9079445.461 0 26809907.47 0 11372540.04 9449193.141 17189739.26 80981137.06 26496626.27 21803242.91 0 14788333.5 17363664.31 42958119.91 17616393.52 130979826.3 49410227.58 0 74409118.47 14688265.87 45424593.51 66001671.1 107557359.2 32915198.65 48897832.51 15597495.35 29892533.21 9221801.781 11019811.94 11663572.18 12744228.1 15120426.63 9543223.103 13612590.18 33837598.92 24780075.57 20055794.12 30211941.85 12613378.52 32107423.52 53818990.59 110038224.6 9950870.263 10260274.13 16373339.91 7281033.868 9797486.654 44876236.74 42376319.57 9243107.401 11308539.59 120856501.8 12222434.4 24231647.79 21247399.58 9603783.282 10335965.16 136752646.4 54534982.28 28646766.33 67740040.36 166337611 88954595.95 56715142.7 11248088.6 139539052.4 15387867.78 64079190.43 18875391.2 10341343.93 11305155.45 10498251.79 14613817.55 44301993.54 10559355.01 5108278.539 4996774.914 21378437.33 29462660.29 48655302.06 95403771.94 8108890.306 11735626.65 70263448.6 21358934.42 13111894.63 31088043.19 55518188.77 8478458.771 11457802.79 10323378.74 8767210.708 93954847.19 19209267.96 21262797.11 25158663.14 59728635.73 14792373.01 7635568.2 8453060.844 22097336.94 12095713.34 19035380.2 28537175.7 7051365.908 130010510.5 10552564.13 11284577.03 27647262.84 58315655.34 18752936.83 11470458.68 44220408.09 51484715.99 26661127.82 14704280.08 51359563.76 15040398.27 107962717 89841444.88 17995528.19 13971124.86 15030256.83 10681028.63 22078319.51 20735962.21 18588049.19 11765457.4 13004327.7 7656199.98 91410948.6 65492016.12 12596537.03 130071193.8 15875574.38 18426420.97 51347552.57 82719682.27 7386385.06 54807073.67 11991126.18 24204399.78 12782031.34 14678304.75 103576345.5 15369079.02 - - - - - 89.5068 232.7 4 89.5068_286.7 161084128.1 109952817.9 75142578.02 0 147679016.9 0 19155875.52 0 74383896.91 7921472.675 35559615.63 94619629.95 27269319.24 40711867.38 112028242.1 0 75875048.9 20476641.61 15368215.98 60449298.29 38968102.75 93616458.64 0 0 0 0 0 0 57746725.85 0 44038683.82 52913577.02 83860837.42 0 0 0 42700189.56 111187400.7 81548405.73 21769223.72 0 68511044.62 59568404.76 48156687.96 63237691.28 2945066.067 0 45631815.47 0 11591581.56 12528780.8 58099197.14 78340502.61 13636907.88 15137074.87 12168414.1 13358758.63 51256020.14 17702000.75 15237796.93 13992783.5 136349568.2 84361652.57 201271869.7 16179874.11 29726562.08 11065587.44 30351879.2 20617816.85 187674226.2 13691007.55 53251555.16 12765766.92 12831877.24 13519653.87 13361372.07 70422225.82 11086841.17 9177020.272 32504023.91 25212692.35 65993350.86 32459125.67 11413134.13 82155627.48 86606909.76 12586962.49 13405644.99 12668671.49 31602783.77 10726840.2 23912355.48 17043980.76 41424898.63 9404018.109 9752819.123 79139816.4 10537569 20275248.58 11199128.68 11598400.73 11716084.55 85068679.75 19200335.8 12308509.8 89543433.79 109446990 178588529.7 67822784.86 14208971.07 16545844.77 91758113.48 84480107.8 12408071.25 9186661.865 15304289.05 11395173.69 11665972.68 48573806.65 19481887.54 11468404.92 11740283.26 16994342.11 36579729.01 20941955.92 109930987.1 12309539.94 104646892.8 35138866.68 13686345.13 13168477.85 18584860.49 98062025.29 20032660.48 36292248.36 13597284.07 46824728.83 77430599.45 12393442.54 22608988.92 32935844.89 25221320.33 9639049.847 7528288.313 7851077.686 18046127.91 10343416.91 11059067.4 28091572.58 12804758.41 106136095.9 15808059.47 11708983 71742766.35 53752396.01 17667058.47 21739245.23 143225095.8 48965825.46 43989638.68 12542275.47 24172901.48 16543993.34 23546097.35 22992741.45 34456992.67 14375965.76 11505483.52 13606055.17 116621548.7 55602728.15 16230397.15 14471404.99 13986898.89 17374172.58 30138657.81 66415328.71 15800879.46 134410444.8 15789991.81 30074608.12 14906697.6 86478319.9 15263593.41 78525231.56 29580614.96 12904566.93 10278805.87 12334049.84 124501764.2 10870967.72 - - - - - 89.5068 286.7 4 89.9399_10.3 268884.1357 349419.6623 362784.5784 213298.2944 228818.0697 227768.6646 139094.4593 167744.4292 81241.13464 169325.3785 213916.4119 211357.6318 184055.4685 77393.49134 190826.0787 158819.7492 162559.768 178339.5263 190039.288 191942.3216 125280.6252 108828.0161 185427.221 194349.5327 197251.1852 169727.4575 171461.5547 159085.7845 152275.44 158328.7287 169334.0621 205073.0424 139118.6682 81003.25545 183686.8084 116169.9047 157652.1939 120094.6483 175752.5901 168529.9042 167728.1145 203052.9113 173845.8726 149506.4105 159681.535 171214.9919 114663.6874 123485.2162 93776.10498 187141.8551 135499.7385 125538.983 155501.7557 158846.8332 199503.0726 191429.0656 237651.2132 176020.8555 200196.7719 200824.1513 239225.868 225649.7901 284337.6003 180582.0347 176907.1308 89068.70092 125814.1929 114117.4158 151464.7522 186302.2165 167119.0908 125249.2323 122186.4578 76071.7697 113361.2978 166390.2809 163259.0586 119322.643 125727.6578 174032.6765 77061.24873 129002.1596 254049.6116 178481.0763 145040.2315 263816.7272 202930.0747 213251.1568 129370.643 138485.5536 140802.1403 203655.3381 212843.307 170147.1094 156650.8282 159894.1206 131780.5032 74975.48688 100937.5582 157018.0359 118393.5055 122888.7517 176402.6633 155963.1974 156851.6946 172324.0031 172101.2376 194550.356 187268.3428 227733.986 201666.7605 159772.9268 207895.0343 172849.0409 115143.2545 126744.6464 72488.06111 154359.8721 200968.0537 181596.6164 184092.4691 151906.8871 192464.1279 134708.5124 189953.6195 225403.009 192643.2929 252794.0037 228450.646 107735.9358 155287.2067 109582.178 156823.4825 158777.4436 265951.0901 223144.211 169879.8115 203972.0902 199927.138 244940.4213 163654.1024 208949.1401 154375.9933 96405.30655 81353.24802 78151.22871 130416.1721 44853.4812 122630.6273 102379.8475 130415.7622 113550.0197 130828.5916 134086.5414 183314.9133 238003.5385 140051.0452 214629.6857 226090.5193 202913.8571 188027.4001 248108.6354 170699.6331 167923.3859 174070.7318 174655.7443 94938.66885 188127.0203 103865.5415 174141.2448 161980.2 134278.4025 112547.2583 199278.7443 185775.9014 170114.6206 205866.3869 161135.683 267853.5248 212318.7428 166202.785 175332.1778 248423.8944 221868.3442 197943.0956 212277.7468 175916.3704 169261.0845 165162.7172 174098.609 169682.933 - - - - - 89.9399 10.3 4 89.9399_289.8 1165312.177 670412.7901 310753.9557 0 153659.8196 412312.615 639444.221 591468.6724 986730.184 505643.5747 768413.2091 1158937.679 762469.2921 1239121.943 1294839.634 1265834.348 1695377.031 1610659.253 1267602.031 1319614.489 826257.9421 1044220.887 1115252.345 1695973.58 1208632.692 469904.172 922892.9263 644760.3967 1801749.673 1291869.365 1635840.906 1662629.212 1302001.602 720699.6742 453765.3729 426179.3285 1040759.342 1431191.795 1799353.599 732914.7654 336359.0411 1759561.041 1339359.356 1268077.321 876899.8964 523186.5387 554760.4947 468760.9811 0 401406.946 382993.415 593537.4679 1057190.485 655556.804 1199430.516 1276315.451 1398905.37 1202670.4 798983.6641 758751.5786 900439.3301 1775259.367 1629296.13 2558617.11 473012.7026 1231607.353 810522.8768 1167848.909 650972.2112 2105684.564 738394.934 1536965.492 567935.0667 621781.4995 555189.9713 507478.2063 1019238.597 896044.9807 783527.6764 1059834.837 1213615.291 1671036.552 1019342.944 607148.7907 1392097.137 1458923.067 721958.9963 568431.9981 492752.3417 957458.8045 460320.839 714430.9243 795922.5305 825421.4424 394103.7483 210540.0756 1260535.233 471813.0063 382619.9684 433656.2301 391298.5512 468951.5161 1386398.636 765564.0732 794265.5424 1412559.471 2197279.272 2036151.087 1076387.983 760128.1949 1330382.762 1484041.131 1139807.358 1327180.959 858255.1498 867953.8781 727522.8526 637819.1463 1338158.343 534929.3946 626364.4494 656806.4003 680009.6468 767533.2835 1193446.201 1217163.69 657148.699 1386752.451 1011536.673 827571.366 704631.3283 587655.3095 1263827.503 613880.0767 1687616.739 461508.306 817691.1638 1513009.848 664723.7458 1057857.789 744594.1074 845727.4934 671335.8291 313260.0039 489523.5894 884381.4211 477970.1079 648056.9704 530574.0932 1008200.503 2362550.353 561137.1229 516730.8828 1854705.077 1593540.525 483765.1397 1269426.704 1480732.003 1382490.937 987478.8423 721774.7599 886324.7135 0 248960.7456 0 1126870.531 473872.8436 758910.6743 696441.1969 1583143.777 902493.4418 817149.9394 950086.1452 515978.2256 631844.0155 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3115072.067 4506798.598 8477261.103 0 1708641.313 0 4081091.307 8216471.656 0 8374045.873 8766702.186 3687871.803 6111064.653 2865171.788 4833507.69 0 0 4434438.268 4303274.24 0 927558.7987 304306.3467 3727724.312 2336054.23 6469363.303 4684178.629 10770323.44 0 1169623.44 0 4718983.285 6809099.423 4741769.565 1110306.755 4737917.033 801581.6826 7229753.087 0 0 0 0 5806478.362 0 1310897.334 1213949.854 2016631.67 5440254.049 1195259.701 1775657.817 3075502.451 5775378.874 8078027.858 3318919.455 958187.3338 8525660.27 2396445.194 10598101.8 16717289.09 1869023.723 2911303.746 1834305.985 5095083.473 2816522.243 6518614.294 891747.189 1213350.912 1526114.199 874618.4981 685952.3579 602338.9267 2634462.428 1010651.595 1044299.041 1854362.958 2277719.634 1866772.27 1228033.664 2765926.501 3725558.09 6865987.082 6434961.842 891284.8206 822786.6253 3013847.649 1009825.495 555160.6234 1560997.002 1449446.205 890860.5441 789394.6745 7518610.368 568403.1906 298038.1125 1184721.866 0 533971.9351 4680032.217 5379422.496 2999761.572 4147007.669 9080346.297 9442982.506 4039195.364 2174609.886 3266473.689 2440058.885 8081029.176 3745159.908 0 0 2765080.753 0 2784277.955 0 0 0 2030991.944 3740834.469 12083011.14 5490215.284 0 5573155.089 2593801.702 0 600166.6015 3778915.621 5984921.444 4684332.523 0 0 0 8446814.752 3327655.113 6266083.568 871934.5662 4105729.947 2893002.427 374458.4946 179140.6433 1408829.919 414121.3827 1214536.764 3628008.324 687436.7035 9599979.445 2569877.442 732909.5696 6925735.61 7670766.443 0 4988722.195 9598039.414 0 744535.651 2223544.716 3704381.667 0 2357341.687 2986442.431 9698985.47 0 1408365.225 807628.6147 1585367.664 1206361.64 0 462539.2138 0 2331353.739 2891865.437 0 0 4973193.22 398278.807 3508961.36 3252991.148 2634090.506 652670.2679 2831101.987 988076.9755 5102301.617 485669.4952 750137.4977 10952317.74 915417.4921 - - - - - 90.0082 192.7 4 90.0084_90.1 0 2794857.289 2295888.639 302134.8732 8290888.905 2167813.867 2408624.598 4057854.239 2008186.771 2461758.32 1645930.008 1487558.926 1179282.365 2037872.808 1248056.409 2124858.053 2722478.855 1744585.183 3058541.712 1580751.285 742816.5547 789321.9389 1522589.676 1693393.325 1194881.774 1080861.282 2068843.781 2291672.264 481691.1205 1564849.562 1476269.509 1349273.595 934094.7297 827011.8435 1693990.899 738890.905 1249492.199 1385975.537 1537600.781 2343915.268 2961290.685 1450460.852 646121.3831 649493.3948 653635.9045 596164.9824 575126.9427 0 605151.975 478186.7635 553265.548 207138.966 2713214.657 1810653.044 1336558.225 1337004.035 3313669.521 3657722.085 2370604.697 838554.885 2939205.794 2068880.799 2267069.037 6851949.305 1994334.803 1965561.675 927294.928 1864629.909 1505125.749 1655248.381 935309.8654 2955372.505 205089.6953 196498.1163 3728388.987 1393845.003 840402.5403 550844.3444 712909.9556 875410.4592 974579.7287 1215174.513 1118655.357 698792.8791 800559.4927 1587360.058 922985.8552 1143623.268 1331150.276 718713.857 1247149.831 1182172.921 1215295.7 1008903.466 420828.2927 102323.1934 1185073.962 852922.0731 1637257.66 127056.2349 0 280610.4021 2654846.035 2429452.786 3139116.628 1787807.309 3119651.198 3428956.013 2377888.985 1254147.631 1741159.744 297894.7682 2743167.795 1551288.819 0 4153357.228 2171085.566 2235433.305 2512355.894 443916.7824 163371.6322 0 2590294.7 2027081.376 2029062.925 2715844.185 0 2086836.184 3187105.479 2577170.226 949270.2393 1693583.527 2509138.711 1963811.926 2038538.991 0 0 1427700.024 2621556.921 2494214.519 681163.9561 2021179.353 0 0 0 1880711.221 0 805707.8908 0 0 988071.7516 2485653.559 4186783.018 3979602.664 1844790.409 1711221.517 1744319.736 3442690.558 1412278.201 1680695.493 1437804.413 3989661.98 2599416.235 1423655.399 3489943.604 1728929.2 990041.5976 2079969.941 2039165.601 2565970.715 1468278.109 1438750.962 0 723947.2664 496487.0338 1397189.615 2027612.427 0 2500975.488 2273924.187 2186846.296 1521017.421 1014702.271 945045.2297 1696975.987 566087.4835 0 0 894727.7195 1177564.191 2033964.618 - - - - - 90.0084 90.1 4 90.0372_10.6 1487679.305 879375.2432 746305.0912 777052.7277 878110.8185 776756.2297 579882.4507 679701.5246 683947.4994 713552.0059 514868.0868 528496.3891 622357.8861 966575.2567 705899.3973 853064.4715 509621.4864 494668.8853 630632.8754 357693.1124 586498.421 595556.8543 549716.3214 487331.3334 327790.0091 541755.0632 602951.1871 648754.3816 673413.2044 314993.3151 548996.9492 548582.2497 504305.9536 543823.921 404173.1486 549568.0724 529501.2124 514990.0442 545623.898 469992.8294 465937.6339 346486.1735 492299.1108 433598.4749 343005.0839 357903.1134 287559.0767 420665.6834 445351.2397 486684.5724 482359.7145 468030.1116 570244.71 605422.1385 810868.8433 566238.7971 636831.5519 489223.698 409143.7909 605226.1873 531839.4806 508655.8213 559796.0787 1441068.458 1055133.653 686008.4026 850138.1755 756788.4196 730394.0376 602683.6161 615370.1056 543075.2124 605475.1712 567656.297 494102.7022 858977.2508 657439.6818 724986.205 527523.1618 572892.7473 556125.7396 605502.1369 386569.2581 342422.4198 373659.8517 499797.5703 402665.4177 428435.9919 391305.3438 539517.2306 494866.1327 438649.7215 606942.1083 462120.1166 366327.5629 409601.3099 482798.0579 719581.9858 474855.6821 623793.4746 614908.988 773239.4925 633493.8963 468311.1763 485527.1548 679702.6847 489968.7675 773264.7146 582532.6326 816795.546 766826.1417 553766.8216 699705.7058 545907.6136 703356.6055 613305.4927 0 476630.0572 662851.7962 530227.0308 578279.5551 796799.461 558479.572 650141.7468 695419.8396 645918.9358 582851.6923 579547.5965 506999.9941 769350.8744 584084.1074 448872.4998 398795.271 348656.8786 561939.4143 381979.3782 0 529191.9787 499964.9184 636867.9834 607848.6902 678775.1418 667925.2227 547829.5381 389302.3012 493735.7364 455116.6318 498466.9466 417670.6443 634054.9413 490894.3757 393770.5164 782169.098 485150.4416 489439.2147 678626.4135 759346.7809 660313.7008 779932.8921 516169.0807 683906.2149 623131.161 655438.3691 524507.1996 437940.6183 606826.0745 663568.8293 573279.1125 507417.194 658829.8705 685816.5979 805901.0844 611680.0979 620062.7704 580495.2543 591729.7479 607035.2829 541965.257 465858.3233 573741.6956 393741.847 420749.8827 732558.8015 701485.9232 444482.644 707852.0588 753517.6137 440659.5533 496592.5939 511524.6531 522043.9638 C00409 Methanethiol;Methylmercaptan M+ACN+H Multiple InChIKey=LSDPWZHWYPCBBB-UHFFFAOYSA-N 90.0372 10.6 4 90.0372_257.9 4758825.718 3491930.027 2312535.896 2983039.652 3698855.824 2833494.775 2009576.024 1536041.987 3157071.901 3253766.458 2681700.628 3397164.388 3096902.793 4051671.128 1423822.752 1672914.226 1709406.795 1880591.371 1563183.021 1930021.535 1731527.837 1596908.414 2106377.001 1929010.551 2376005.232 1701818.548 2509003.806 2929588.745 2230130.187 2260985.258 1411565.422 555257.5243 1568875.367 1595395.622 1784399.167 995948.3582 970775.5363 2069400.906 902757.4539 1939581.815 1268014.958 2064363.449 2322308.47 1879913.561 1763077.908 1312257.859 2340139.446 1855098.472 2222965.434 2322143.338 2106865.425 1600541.062 2185395.324 2000468.712 1444576.629 2866679.039 2674729.533 2148768.55 2780643.267 2717690.711 2340056.809 1699242.087 757698.8232 1640410.995 2048940.474 3355639.538 3565624.518 1218683.238 3035839.677 2450394.054 1691906.487 1688722.258 872791.8304 2515460.348 2743181.124 2469817.169 2118135.339 2258733.566 3320955.045 3058084.86 1540050.783 2878782.543 2586377.77 2561980.649 2688223.343 1692389.466 1533714.307 2467520.129 1210317.716 2631262.87 2665151.084 1734154.596 1863943.68 3097088.627 1952520.498 1442841.635 1102615.981 2140208.158 1534400.942 3188925.894 1956831.538 2801364.563 1584331.131 2161460.605 2133073.332 474164.5629 967266.8998 2550529.079 1884997.51 3276897.642 1766577.6 1387874.751 2578292.771 1720369.123 4401546.462 3005026.018 2980666.582 1240074.617 1796902.982 1782639.921 3157926.047 1703036.978 2684601.563 2232616.049 3222568.391 2757532.37 3657564.144 1292631.389 2684731.347 2551329.826 2453265.823 2082116.406 1479336.66 2659263.185 1691171.42 972319.4134 2451226.36 1722341.016 2216636.954 1147672.495 2272838.803 1170453.51 0 2717008.434 2115460.194 2123148.766 2436435.565 2696803.363 2535647.048 1046002.59 1989336.929 2045616.659 2576818.652 1986457.577 2553216.44 2158047.752 1822660.817 1865774.424 2661989.954 2240346.389 2159357.278 1195355.793 377957.8634 1212499.968 218898.6614 2600195.33 983185.9296 2687584.981 3494164.839 2648644.205 3554400.781 2032221.881 3555387.159 2737334.467 1972790.464 2656753.636 1626069.761 2456022.731 1518197.046 1457930.796 1529825.881 1927133.579 2103147.971 2364413.895 2211671.437 2304990.947 2183278.626 1958401.73 2115496.644 1460694.706 2041382.319 C00409 Methanethiol;Methylmercaptan M+ACN+H Multiple InChIKey=LSDPWZHWYPCBBB-UHFFFAOYSA-N 90.0372 257.9 4 90.0372_95.4 3031515.424 1640790.307 1342506.193 1091707.798 1096287.979 1372751.35 1761667.116 1499105.318 1538816.52 1093089.027 1308554.996 1052706.706 1361932.683 1382937.654 1045424.281 1344211.562 1293330.793 942079.8772 1196740.5 1177408.368 904776.541 1000747.853 1176819.148 1121572.523 707240.7112 851535.6623 1216544.422 1439444.62 1190252.852 917920.0189 1131884.792 799150.9287 932216.0974 802451.6209 1020649.595 1002045.567 1116506.939 929888.5177 980828.117 1129726.78 1171676.048 1068058.028 841286.1442 973891.0571 653276.8038 697047.9465 767143.419 1010777.971 584738.3574 919613.0332 537144.9716 525787.1316 1232414.462 1294653.406 1538444.217 1752034.242 1500357.389 1339375.623 1324443.028 1309460.606 1548744.117 835543.7657 1105218.797 2204146.827 1964571.606 1977435.179 1642706.08 1000682.054 1334435.05 938518.6776 1220600.909 1191656.715 1432829.075 1414135.283 1039127.249 1046956.533 1369131.257 1411708.885 1331776.341 1081864.921 1197885.559 1105411.84 920608.6056 810951.4466 989231.8178 1434235.812 812467.7392 792079.791 948633.1247 678126.1948 1088011.269 824566.7312 699758.8559 848924.7592 914557.6246 372499.0243 783518.5951 1601825.625 1234576.246 1464618.058 1314745.141 1303512.996 856834.9079 1275459.253 602480.9107 1148160.836 1183595.422 1154982.221 1185299.951 1502608.503 1127007.867 1233835.593 945552.1318 1029475.66 1356869.886 1213717.483 1252166.983 1085712.036 891887.9599 1207839.427 1001021.703 815112.2447 983109.6737 717304.0446 741706.3598 890328.6662 1081519.362 977631.3647 1457395.525 1344939.585 1095493.697 1131410.221 789073.1149 1036839.225 1176980.917 986652.2917 980911.065 962086.5286 984418.6584 777736.8306 862668.5995 912942.8605 1579779.529 1275264.05 1322118.512 1474253.799 1337605.588 540691.5321 1038774.104 1105614.823 1153719.885 1180676.895 947918.0036 964649.3296 1052808.415 1194467.737 927755.8271 1252961.367 1348045.021 927116.2932 1061236.088 1249715.118 1728758.841 857764.3042 1725458.298 1016543.016 1326807.81 1002201.226 1064949.842 972244.8657 795439.7578 854867.2558 1519791.01 1383081.646 2034150.833 1566124.924 1054610.997 1090169.709 955624.9867 1062471.149 1352961.83 1403465.573 1122829.085 921583.3823 1416241.962 956057.6294 873081.6831 1044649.357 884095.4963 1365562.19 1602389.18 C00409 Methanethiol;Methylmercaptan M+ACN+H Multiple InChIKey=LSDPWZHWYPCBBB-UHFFFAOYSA-N 90.0372 95.4 4 90.0505_191.4 0 0 0 0 1860828.344 1710763.274 0 201967.8565 374771.2814 717612.9634 664193.8244 482570.7325 516097.6488 533937.0415 0 384421.2662 0 0 267889.4262 314031.6777 626737.0421 1268341.136 677740.8685 483195.1731 1835515.719 1965279.783 194347.5513 184044.5283 995730.2091 0 0 367571.8918 474067.2474 434909.2234 510356.1127 434320.6844 370363.8001 406345.6446 168420.6372 515168.1682 394274.7762 470389.9308 298445.9165 204068.968 1168472.725 1931859.333 0 0 0 0 768030.7129 801721.9914 0 0 0 0 0 0 0 0 0 0 921539.5872 0 791405.3912 0 0 321291.3413 0 0 0 443270.8157 112649.22 177334.9043 0 358885.9673 0 0 0 0 0 0 0 0 0 0 0 0 0 683086.5645 0 0 1401281.128 1029582.236 435245.6359 431444.8535 0 0 0 0 0 0 423345.6999 0 0 0 0 202835.1073 738571.5231 0 0 0 0 0 0 0 0 404232.1603 368029.2935 315526.4087 0 0 506361.8855 607936.2059 661181.4287 1171355.263 0 554039.0966 631207.3465 0 0 0 664098.0969 0 1610409.998 322833.948 0 677959.0946 1394659.7 1099588.086 1870055.677 1150414.918 0 0 0 0 0 0 0 0 589678.4764 0 0 0 675421.06 320113.4266 0 0 0 0 1341376.928 1515491.427 1012687.297 538565.3242 0 783128.7448 351052.4353 0 0 552508.9339 0 0 0 442665.3152 1429811.567 1641025.171 1148411.337 0 1125222.132 1086025.163 1354873.763 540780.7518 409752.5466 269682.5121 509976.7484 382541.192 774642.0302 0 0 0 0 - - - - - 90.0505 191.4 4 90.055_58.4 230755153.6 347201517.1 175622639 139476979.2 30181153.32 32567424.81 10127879.24 12339214.79 11332619.69 24020662.97 20422089.18 27634451.44 26783701.39 23757942.95 15296156.54 28374475.63 19428215.9 9386057.293 19471212.48 24540537.07 18501184.27 27447485.36 15367386.77 12531384.01 26782932.81 29179015.46 18652545.98 22708477.15 25242586.71 10997058.4 14463144.32 15484101 13058831.61 19648168.02 25200935.54 22883618.88 31550284.69 28632967.68 11369813.61 15461693.49 16160020.33 19929623.54 21303189.67 22608373.59 31104411.95 37333646.11 109352894 105388202.5 190918585.8 309372530.1 179433618.3 195181115.5 23967046.44 23009444.38 9968451.097 23039780.6 14185321.97 5051331.525 27912278.13 34622645.35 19515829.91 15775183.39 33724311.74 21694492.23 20586318.6 6009303.274 6818126.638 23825595.24 31451631.77 18933107.56 16513197.32 17677995.07 13728178.71 15791806.5 9757569.196 39983016.79 5502171.497 8256771.066 15993724.6 8204178.616 6845783.67 16786046.07 19097766.47 31528999.55 22390559.26 53637670.64 34202372.9 7424417.785 22105749.86 31294460.97 20077771.22 27533309.67 36840160.74 38033229.13 149942685.8 148429947.2 231961516.6 264837465.3 177197521.2 181065018.7 13915794.5 13179434.25 32791885.79 15867075.91 29339395.72 17597048.61 16429919.95 20295650.31 37090669.84 24833164.26 61186123.47 0 23370528.47 26699299.72 0 8668157.293 8227092.022 23364094.92 19787036.59 27659625.37 266588.8443 0 12998564.51 21477901.78 52218614.35 29858851.19 13819879.61 23168173.19 34811890.71 155515821.9 13938668.11 21726978.02 23042342.55 11648325.77 28722470.37 8410789.639 13624950.65 11219523.86 30341118.15 18554166.44 19457078.41 22115390.72 162815820.3 167583457.7 205435460.8 248730575.6 158648183.7 164620417 12188030.16 7401919.595 18695751.46 0 6136521.348 5473359.698 17990089.04 17609264.04 11364966.76 26988603.66 10371903.45 14933772.22 20674937.41 43826001 31509519.45 22276480.13 33903536.13 35475315.89 27685887 389048.2595 0 17596183.09 27216689.48 0 0 30482928.21 43759313.06 35916969.49 25562260.04 15787951.07 30922018.59 21482735.88 31720499.76 16426227.69 18887001.89 22104842.03 0 27033305.27 19204715.48 157733040.5 156041781.5 190585241.4 220755121.9 C00041;C00099;C00133;C00213;C01401;C01537;C02116;C11488 L-Alanine;L-2-Aminopropionic acid;L-alpha-Alanine;beta-Alanine;3-Aminopropionic acid;3-Aminopropanoate;D-Alanine;D-2-Aminopropionic acid;D-Ala;Sarcosine;N-Methylglycine;Alanine;2-Aminopropionic acid;2-Aminopropanoic acid;Urethane;Ethyl carbamate;2-Nitropropane;HMMF;N-Hydroxymethyl-N-methylformamide M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=QNAYBMKLOCPYGJ-REOHCLBHSA-N;InChIKey=UCMIRNVEIXFBKS-UHFFFAOYSA-N;InChIKey=QNAYBMKLOCPYGJ-UWTATZPHSA-N;InChIKey=FSYKKLYZXJSNPZ-UHFFFAOYSA-N;NA;InChIKey=JOYRKODLDBILNP-UHFFFAOYSA-N;NA;NA 90.055 58.4 2;2;2;2;2;2;2;2 90.0706_67.5 2703817.39 2185059.398 712971.0014 558633.4651 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282448.5795 234435.4117 781443.619 1237467.54 617145.4273 493885.351 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 889495.1073 192953.4783 861946.2972 1125720.639 621064.1645 571514.3109 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379977.5094 519140.485 962204.9313 615923.2512 477089.6469 3250547.981 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 886124.9692 757656.9523 613240.7078 1113280.854 - - - - - 90.0706 67.5 4 90.0803_38.9 0 0 0 0 1859017.014 1901162.078 946132.4401 873791.0689 0 1665288.294 1740003.586 0 2890740.342 1856811.698 920985.0344 1793374.44 1046534.725 1132315.381 1230497.574 1360944.711 0 1527703.038 815212.7353 893039.6906 2030486.241 2141107.437 6819034.93 1913045.136 1740490.929 1911993.139 1483281.416 1703610.073 994309.2725 789250.5396 0 11738801.88 2701537.032 1703811.924 1577716.578 1304271.688 1287813.616 1913235.904 1748024.834 1367167.247 2029487.806 2063924.557 0 0 0 0 0 0 1600942.774 1261840.43 1659803.196 1392515.534 639643.445 995622.579 0 4311786.128 1348593.294 778837.1796 9867197.583 1289517.887 1158086.079 1217661.98 5968771.345 1965484.49 5569582.724 1055717.032 1387828.805 1134904.897 1330990.123 1425567.943 956804.0897 1443204.503 1035207.653 2275367.008 1306091.79 246062.3067 1024640.367 1546187.158 1405397.565 3820095.598 1621036.835 4764344.038 1174469.869 1005500.62 1915810.138 2618354.405 1418688.782 1778559.441 2209074.462 2042799.162 0 0 0 0 0 0 911383.9696 920806.8653 1738658.21 3786109.28 4852549.229 1367121.316 1279991.016 1622315.218 1156566.16 0 0 1233383.95 2022834.462 1537379.202 11887264.31 1124611.617 1163800.978 2667791.934 868731.4312 5882511.733 1007010.317 1133219.734 1099076.749 895805.3273 991201.6964 1735514.812 1933950.488 1253761.833 2553276.356 2481020.162 1308925.91 2324963.241 3226911.365 1374392.274 1369372.546 2047750.945 1897741.351 1863708.246 2422647.709 2669076.891 1866432.208 2016729.091 446290.7133 0 0 0 0 0 635512.5745 820693.4314 1424058.777 4171508.845 1687000.922 2345250.518 1243827.516 812913.4597 1635602.071 1705781.147 2132351.407 7269592.626 2000750.798 2206750.787 0 0 0 1798599.776 994158.1294 859895.1103 687471.0235 2365249.683 1949959.906 2482523.969 1110505.797 938611.9468 3924092.533 2481783.452 1886328.477 5585983.521 3498386.498 2518010.969 650315.592 1902694.139 2058658.002 1648061.771 1541117.601 1341620.785 1252309.145 0 0 0 0 - - - - - 90.0803 38.9 4 90.0914_20.9 3468567.289 2867231.771 1783067.719 2946049.38 5501575.543 3730015.356 2697664.206 2963519.666 1770703.196 4037021.707 3400955.306 1642537.36 6503944.413 1939857.685 3521411.897 2491734.519 3212415.377 3542644.169 2486790.206 2922399.096 2749563.937 6068434.952 4748496.362 2940043.434 4356830.072 4693206.768 1177603.606 2720084.318 1763229.234 4222734.092 2585411.843 2730374.797 2332044.16 1862577.004 176759616.5 5524584.554 2734161.197 5521290.971 2417934.467 2453802.787 2261193.526 2468012.961 5273716.001 1997877.559 3743661.439 3183932.024 578792.0277 1591195.222 4379979.663 11323250.51 0 4464740.173 4362225.002 4086049.248 3079591.527 3090459.473 23551621.52 33133148.38 169221176.9 1758308.372 4238224.889 2590578.363 10959089.09 19715485.75 2557712.9 3498206.03 1857657.778 4037021.999 0 0 1637652.112 0 1844121.731 0 6585685.585 0 3541701.705 1863877.812 4080246.052 2483503.222 4248434.875 0 2671390.684 2600587.385 0 4847445.959 2704133.468 2714855.859 2601514.087 2168479.536 2691708.311 0 4183006.751 1886768.311 0 0 9709629.133 0 0 0 13431614.13 13453500.24 13241542.29 0 21086526.3 18130822.64 13663875.02 0 18756928.51 841838.0439 0 0 0 4821250.165 2516170.976 144963.7672 0 0 11885847.91 10900908.17 8245867.814 10763797.71 0 0 0 0 0 0 40407321.07 36744549.6 0 20043310.22 12122517.67 0 9916610.526 0 12814243.55 17625919 0 0 13631024.21 18646160.5 0 0 0 0 0 0 7602593.492 21385684.64 0 0 0 0 10580560.26 0 16530716.21 17039678.9 11302541.95 5635119.016 1926018.409 0 18801917.04 15995450.16 16184160.27 0 0 16833268.28 15377951.73 6530592.795 7723853.415 17930872.45 3531255.121 0 25445133.39 10908892.1 16326996.15 13044369.34 17032763.34 0 16935642.06 19800602.94 8971209.017 17991226.99 10078571.39 9079565.438 10525611.05 0 0 22476948.29 0 C01412;C02845;C19237 Butanal;Butyraldehyde;Methyl ethyl ketone;Ethyl methyl ketone;2-Butanone;Butan-2-one;MEK;12-Epoxybutane;1-Butene oxide M+NH4;M+NH4;M+NH4 Multiple InChIKey=ZTQSAGDEMFDKMZ-UHFFFAOYSA-N;InChIKey=ZWEHNKRNPOVVGH-UHFFFAOYSA-N;NA 90.0914 20.9 4;4;4 90.0914_279.1 16839279.7 9431435.29 12456590.38 5929132.103 7677777.021 11018785.23 18355221.67 6834354.729 8272726.282 9950442.113 15686497.39 5172234.838 13593072.34 5677052.467 13482505.85 19562066.02 10868937.33 12891478.9 8758588.362 11270147.28 16335929.09 12235836.05 18003386.77 14598008.17 12781140.46 13335855.26 8634949.047 14950273.98 6475840.001 11604000.98 11234643.79 8529559.539 16908128.88 6380526.802 14525006.88 9532649.425 10176848.61 15812595.85 11130913.06 5640020.956 3844710.824 8841704.322 0 8726964.387 13319153.17 15669826.4 14184848.87 18132249.86 12814788.96 22174978.6 9764501.436 12138296.05 7901953.786 15354030.27 7045551.523 19282871.67 10369113.38 9888229.049 7834478.141 9410507.811 5949811.076 7261499.872 18452910.65 5233894.045 10581747.32 15556674.7 4078019.418 7450779.61 15772602.38 12316222.85 11048916.64 6131489.897 7227017.784 5560572.125 8745699.989 16563174.87 17842930.12 9798960.078 14985362.97 9518321.872 14252149.05 18295089.04 5341012.43 7823921.449 14966233.26 11718745.98 12740270.9 9112226.581 13144202.35 6559541.713 13331768.96 11405754.06 17262147.33 6667205.533 10899525.52 0 4641458.132 10260861.27 0 20590399.1 8091193.737 7760141.286 11308041.23 15810857.14 6518565.185 13657415.9 11437599.89 12422400.38 15435973.76 19024107.55 9735302.627 10469789.83 14602442.56 6460580.952 8975502.154 9899194.176 411058.365 10244328.77 14293846.12 13890896.38 3983004.044 11761102.31 14493538.42 14299212.42 11673667.17 10568397.78 5662861.262 10688109.14 14459439.53 19207896.77 12477260.38 8859224.355 12454800.54 8238981.891 17012972.56 1329332.364 11358591.74 10674013.29 7516232.002 15028770.07 12289171.73 4801853.537 8387158.709 9742431.879 10460667.1 11659898.57 0 14314435.92 0 20449552.02 15207661.11 15927722.55 7528690.269 16417544.84 5681800.361 11405587.94 19567559.26 11612888.53 5141171.076 0 11017734.1 13316898.54 12374347.8 13299871.42 16258001.12 14521559.08 11146317.54 23969198.74 12433766.56 10093035.71 17292049.04 6609315.809 10256150.5 12219268.64 10942337.66 15257744.03 7642516.166 13962798.44 2306968.908 8485604.267 0 15220079.95 10006013.21 5544175.898 13154518.37 13215799.15 11810488.72 6409718.729 18023146.08 12444159.01 10533044.82 C01412;C02845;C19237 Butanal;Butyraldehyde;Methyl ethyl ketone;Ethyl methyl ketone;2-Butanone;Butan-2-one;MEK;12-Epoxybutane;1-Butene oxide M+NH4;M+NH4;M+NH4 Multiple InChIKey=ZTQSAGDEMFDKMZ-UHFFFAOYSA-N;InChIKey=ZWEHNKRNPOVVGH-UHFFFAOYSA-N;NA 90.0914 279.1 4;4;4 90.1165_26.4 0 0 0 0 2469908.752 773667.591 1559887.245 1516214.578 6545315.772 5192310.29 5708096.221 3288073.535 0 1319576.915 3310984.695 1559076.964 7924479.695 3209770.842 3086310.617 3016714.814 251352.6821 303499.3117 917023.9219 3520208.862 770429.2625 3444747.191 3372528.884 1846548.425 851266.0443 0 3926862.787 2203251.119 493517.7625 5431802.505 9174600.397 0 6277842.262 0 1427389.695 5431357.074 1699828.978 0 1328051.017 4579667.169 0 3379722.372 0 0 0 0 0 0 1623831.205 606159.6559 0 1520184.994 996595.3311 1730072.671 7383369.036 3547354.883 2001413.309 1750719.329 13486386.05 1692833.892 3375075.856 2930848.524 2454533.681 2769869.195 4357154.748 1595814.924 1085730.721 1686255.849 919721.0723 374573.6889 3620807.75 7171080.85 3654599.074 296538.8573 4856818.981 2336636.701 1394949.141 6314506.942 7433700.938 6752177.023 1692171.754 12703175.99 2170842.006 3664581.816 0 2299011.065 2076444.65 8352810.188 1280365.197 1740991.368 0 0 0 0 0 0 7744547.033 0 650762.2495 4104366.927 2919570.737 1754373.409 7498212.371 0 5280361.58 3730953.212 5773865.167 1697639.63 5041929.784 4916174.15 8051807.677 0 2173769.054 809810.2743 3872096.793 5788630.137 2951977.512 0 7789665.108 457777.5329 1431626.465 7150122.033 2823295.865 7749157.455 1725728.65 3706990.681 2285190.341 1693019.198 3202844.044 916728.4138 10769188.37 1718905.277 3065419.176 2742385.876 3020961.723 2420020.16 2925816.174 3042733.28 0 0 0 0 0 0 71802.31208 549786.3032 5935137.529 2026293.501 2115562.588 1431935.414 5162210.09 2120845.164 0 0 1592546.35 3064908.158 7081805.886 2362676.032 1575980.382 0 4547332.386 1279820.636 1894050.636 2623028.064 1331357.991 1864162.29 4946387.964 0 1747108.143 4328082.723 3612983.015 2547099.67 5395037.393 5569693.041 8686443.1 4476863.107 5708030.061 4885325.605 2123498.727 4667185.069 1501269.845 640020.518 363650.6506 0 0 0 0 - - - - - 90.1165 26.4 4 90.2959_157.3 0 1808049.553 452577.615 0 1903709.172 2124178.645 579732.7631 874851.0232 0 0 851344.05 0 914395.5817 0 2060135.406 0 1341889.13 1127727.646 537070.2152 443184.6131 1318871.136 0 706252.8916 560933.2992 1399092.232 1671564.184 1002533.319 1054563.968 613544.6475 0 1453067.262 1020686.323 969317.3245 636683.7804 1251953.244 0 1799000.933 645594.8213 2403400.553 1091779.288 1814511.37 617747.2177 0 1655674.85 649311.8731 679307.8715 1701696.705 1015963.815 1666716.115 3458563.521 3281788.653 1564611.753 663530.28 503443.4508 713901.871 1243281.932 990666.3512 1490773.679 568301.3583 888652.7177 977427.2597 1435973.204 586280.863 1253146.548 751093.7271 1303610.308 1064586.271 1195496.591 1136434.242 1197098.849 1325423.287 686458.4989 571271.3978 659643.7163 1120124.832 1353142.428 1030190.072 717685.5746 693757.5112 957094.1387 1199475.323 1229564.301 1046218.921 1347877.023 986438.3952 1127723.945 975798.4569 741886.457 905849.1584 866973.1984 1084616.342 1037776.281 1035772.906 908729.2414 2942533.891 2984113.708 2744586.8 2390870.532 2099931.988 2513042.801 730290.933 467306.7599 1136308.555 1012228.676 1076523.333 1232048.984 1025854.378 1198610.342 1275713.113 880813.3796 1227810.291 616677.357 4199553.128 810752.1355 925741.7199 1217117.853 1031495.052 1426703.075 1199644.748 766800.0441 479444.656 795008.4989 1241643.777 1306249.546 1081276.97 802620.3041 0 784522.1516 843738.507 1197250.708 876592.7547 935564.0598 1294838.331 1793999.64 1350395.306 936904.4963 893270.0105 838669.8047 860435.8073 854550.0824 903342.2001 626094.2911 2645797.969 2552375.072 2657848.347 1951346.321 2187974.955 2155683.032 715674.5733 917620.4851 937233.9397 824983.6091 1064021.218 921495.8423 1027021.147 1108720.813 3301894.755 924780.4551 1109704.954 891413.322 706581.0052 669010.0351 887240.4597 740619.0087 3632151.639 623500.2769 943779.7952 838806.8415 705923.3036 1236269.66 700986.6469 1379134.459 525853.2952 2131614.419 2212285.801 1142172.709 1077113.3 931994.5844 471820.1254 1189279.424 955950.7982 1079019.262 1108943.756 595440.9401 723888.9802 828887.9006 756902.7796 2047460.892 2117693.997 2138764.188 950080.821 - - - - - 90.2959 157.3 4 90.4938_155.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 490727.3062 0 603281.7317 621550.1089 1393139.134 1158471.55 935210.4778 502938.8961 421137.526 719969.8811 671958.7459 130107.5304 570317.5322 650453.9346 683884.1897 297501.7476 478041.1167 0 565005.0473 742110.6623 599049.0254 204689.6343 505735.5517 635225.7999 676909.6388 479639.6662 0 1905377.204 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 90.4938 155.2 4 90.507_134 14543052.79 10723641.97 4605483.005 4732734.193 9621175.995 10768372.07 14556152.73 13641257.86 14019015.31 12132821.72 13840584.07 10341321.17 14561544.39 10300963.04 13849879.49 12866311.08 13011271.94 12762048.81 11773829.45 15527387.16 12633538.65 12839959.95 14188178.11 13248744.72 9976329.875 11196486.88 15158833 17511181.61 12160173.12 25801810.61 11023157.3 10672711.98 10444552.53 15179043.13 15891535.91 13679004.41 10855624.37 9488839.963 15218563.46 11661358.12 12398372.79 9950578.565 13972626.45 9929179.804 9728130.099 16001753.18 4760275.027 16957692.08 4975645.34 5293361.151 2196284.981 0 13089792.1 14817433.7 17288851.83 14736929.34 14488601.24 16065087.73 20882243.31 13846407.13 14581086.24 14651879.72 14523509.57 13766969.74 14841233.08 19717974.19 13530398.22 18642442.85 14483892.16 10281875.92 9796086.211 12604533.76 10822584.29 10273159.1 11686849.38 13936529.54 12084772.62 8665479.866 11783552.37 11120783.96 10785083.93 10733598.68 11882020.98 11226608.92 9998502.524 11480127.98 11190902.57 10249315.99 11829611.87 16547151.69 16914053.48 11338004.67 10209066.69 8257751.928 10044953.36 3057040.892 9592110.692 9968223.721 1983775.77 2515962.811 11520326.98 12344167.59 21043644.1 10495676.3 15383974.72 19621093.25 14038351.88 10555483.7 12924540.32 11905025.97 18211536.26 10952117.84 10688124.79 12688482.41 12223079.93 11729653.38 8857873.234 16295586.37 14720598.32 14399945.49 11671751.65 12330426.01 16559536.68 12049628.24 11541023.12 20069683.65 12536156.24 14074951.72 12364067.37 13283115.52 7326877.314 8071002.889 12549947.94 10481385.46 12154926.18 16283914.06 12421640.92 14860281.41 10103309.41 7043947.394 11305395.08 9333758.151 7700835.458 8054304.785 1959638.218 7758487.321 2309157.905 2450622.616 9710175.468 10657867.81 15827942.06 13054585.74 10641412.81 15575140.63 11358326.15 15209633.7 10418573.75 15453563.53 11085454.6 12102929.61 8587448.243 11371885.35 19257207.73 14808170 18305065.49 14381879.88 10735492.42 11230952.37 10675360.37 16850415.03 6909356.021 14392127.58 16968413.63 15049679.43 8599684.304 8886186.59 13117460.94 16363656.02 13760101.74 12773258.28 9331183.134 19910325.46 9365821.84 17379905.91 9366265.702 12598993.96 12714233.63 6721820.339 2640046.12 5228011.157 7975968.487 - - - - - 90.507 134 4 90.507_233.9 23704699.85 8913711.221 11099923.2 21210516.59 11130432.01 13783423.91 6108795.898 2989129.16 4934755.163 5948157.44 0 0 6566328.307 13429979.16 1886186.513 5643166.531 6219821.502 14056489.41 6192843.844 0 2483331.226 16116500.78 0 3350350.515 2930424.251 1004385.179 6070544.917 4291536.621 8713189.718 0 0 0 12800189.43 7956043.316 1683127.774 7727194.465 0 8818248.273 8905349.599 8945132.091 5375249.093 0 9159863.609 9465399.195 0 8040692.807 9029945.104 26376273.94 10005452.57 6523717.32 4376116.233 5540040.23 7215052.041 4035529.433 4306866.974 6019698.389 5528660.265 3929259.922 12009668.78 3830903.767 3284816.036 3919948.459 9793347.529 8577988.241 3430033.759 8043101.825 15364656.96 7880506.242 5302455.865 25669832.12 3503041.992 21658462.95 16712627.23 9667620.375 3280140.641 11200246.5 0 1165128.607 6501018.667 0 7281972.444 22165311.78 8736995.879 11764637.05 8552175.097 6901372.541 7835632.693 640614.5803 0 16316789.01 3435780.598 4539327.337 652996.7861 15984279.27 956716.8345 2328103.867 4903053.319 2124819.796 3883821.772 3461986.044 13508930.03 3189575.338 12629116.87 5483600.457 6677323.421 4588311.79 11425353.16 3243179.375 9586461.893 3125219.9 1650173.483 28775816.77 3092043.572 8370032.043 11826552.1 8367807.372 4705565.247 10502428.26 15686857.34 9409117.402 8201779.001 9315635.214 8242200.133 9195362.675 5035904.015 9992416.115 8193153.329 18975206.84 4835725.085 1958990.428 1716333.689 6321297.207 8548485.832 4850464.685 3597017.043 4096930.579 0 7803408.287 5556520.349 17934774.66 2045913.53 7665112.37 2246389.606 2951971.98 3951034.372 1403914.885 2152765.686 2104155.094 4445188.634 18947511.33 15190460.83 10110012.58 18127864.32 11085857.16 20029661.64 9662061.512 6679960.907 9049852.439 7713554.866 0 3297842.417 3275801.316 10734493.02 6365459.139 4928543.924 6216956.756 20953467.75 0 2123491.197 2091728.64 0 0 8512620.41 7362080.775 2698303.513 5781109.888 13997852.03 0 3952281.859 0 1457752.273 3759162.724 0 11030434.8 7776605.119 18026798.93 5951759.521 738895.8598 1826594.896 9613170.169 8379715.579 - - - - - 90.507 233.9 4 90.5103_290.9 4188292.341 0 0 0 2464771.419 2913346.971 5435993.272 3277135.804 2735054.675 3160959.279 3336534.654 3035626.196 3459222.853 2952781.764 3198905.897 3264520.975 4327389.667 4354376.502 3241229.498 4072656.783 3978519.507 3234412.347 4062936.462 3754409.774 3900085.796 4048030.099 3807727.809 3970270.718 4128704.734 4356069.392 3888494.543 3678930.527 3760289.521 4035938.228 3989506.19 4057113.251 4131633.209 4037801.181 3557172.436 3802898.082 3593369.629 3410229.369 3573981.875 3954504.916 3875173.469 3824657.158 1320154.82 3776159.276 1623587.338 3528374.175 5313152.518 5049523.183 4901384.744 4583043.166 3836282.139 4491302.061 4515172.85 4148775.505 4090425.271 4426060.214 4337339.609 4229662.731 3935975.603 2969315.751 5003238.819 4379899.267 4457505.042 3891988.578 2849035.774 3073644.225 2987623.478 2761120.206 0 3249716.548 2781532.483 0 2919242.149 3068772.059 0 3026592.333 3252834.048 3254349.139 3017019.012 0 2958213.626 2889908.727 2676048.886 0 2721394.31 2802008.485 2866463.043 2578888.304 2580564.522 2579093.193 2400160.085 3552117.513 5162185.964 4981356.556 4912954.819 4801216.617 4262675.748 4267234.808 2889735.427 4110398.293 1833688.933 2935323.939 3821643.267 3936890.828 3733718.404 3670902.427 3764839.92 3936224.982 2734732.752 3898433.651 3944942.22 4226305.726 3864869.205 3749683.778 2648965.542 3682483.193 4014835.167 3974031.547 3711163.273 2926440.015 4141703.223 3689358.526 1878667.16 2652209.638 3655400.665 2967344.005 2857026.813 1809350.445 2865396.043 4003291.442 3690034.528 2840424.867 3881456.812 3760398.555 3553249.276 2801893.011 2662786.706 1810651.668 4332119.121 4309304.103 4380929.624 4713823.277 4668854.213 4503146.131 3431406.625 4446951.638 4083269.592 3487481.638 3266903.119 4193993.731 3229472.709 3173191.593 3245136.826 3171014.61 4156526.934 4090247.774 2283681.284 3911704.539 2574900.259 3021118.094 2514012.369 3031230.73 3284330.383 2417482.74 1603786.377 3166468.934 3389026.479 4198923.645 4076296.025 3118814.012 3815556.975 3084711.667 3911290.975 3245841.759 2362152.848 4049288.084 3968996.62 3206138.239 2426807.078 3145383.95 3121762.727 2400511.402 3052689.09 4222451.727 4384215.335 4529027.7 4285598.606 - - - - - 90.5103 290.9 4 90.5204_277.3 2707300.539 1942064.86 6120623.452 3945025.157 2275602.718 1969656.402 3757230.904 2749238.639 2319076.888 2629664.503 2215689.697 2607681.792 2803309.52 2636213.814 2178704.699 2268279.817 3432196.258 2760275.883 2018475.179 2598229.405 2517163.054 2933503.795 3535816.033 2228126.311 2814599.637 2350874.026 2363012.363 2645913.035 2627461.595 3596275.373 2047217.083 2207404.578 1964196.831 3024706.519 2387545.772 3034672.378 2540129.478 3147048.962 2369409.516 2193436.724 2847332.425 2784384.458 2853639.008 3211959.766 1886465.395 3168347.929 3670367.337 3577836.492 2957286.558 2257310.096 2271978.605 2177103.217 3500665.188 2121884.527 3120216.514 2541083.775 3270767.486 2914619.457 2564413.926 1950278.296 3475058.803 3439559.363 2669423.363 2727891.654 3601699.933 3286479.668 2827497.286 2194809.642 3339176.723 2950703.951 3047968.982 2999456.581 2392599.842 2441136.381 2364129.103 2990859.306 2955578.256 3073346.633 3139639.789 2859016.669 3012581.803 3542132.031 3187392.041 3115446.04 2973085.448 3116403.506 2026968.335 1948364.13 2966807.893 2993211.784 3161323.588 2260096.672 2068343.224 1858061.132 2916052.783 3638660.668 2939877.568 3436193.326 3561555.161 3655025.436 1916747.121 2170515.973 2836946.848 2295516.262 2976049.051 3068153.486 3203368.109 3206447.812 2797936.605 2654648.461 2315309.45 1980395.795 2717918.026 3540742.134 1885980.372 3371414.997 3012354.663 3056919.918 2744981.299 3354105.597 3141400.19 3191172.033 3104679.134 1577575.458 3655973.41 2989425.653 3100978.484 2536866.378 2930302.866 3525314.753 3198093.694 2894928.473 3325499.243 3370479.539 3039618.593 2007741.482 3006481.91 2989784.575 2744757.226 3116093.979 2634871.019 2838178.649 2749809.989 1345000.759 1797899.173 1785465.021 3009996.201 3333977.722 1798314.378 2223638.013 3108545.487 2535152.52 3093407.929 1376372.792 3047388.026 2886404.008 2762057.596 2916566.054 3607519.141 3137769.89 2939829.157 2953979.237 1368097.744 398884.4519 1836887.575 2695213.971 3178942.441 2349252.902 220712.5395 3078767.46 3311594.471 3390519.414 1851911.644 3073402.498 2787739.139 3054055.805 3172131.859 3728695.405 3083199.803 3171632.257 3536983.153 3203955.196 3060056.89 2824263.676 3335186.314 3110847.927 2876654.863 3093009.252 3344993.251 2491311.518 2355621.255 C03727 S-Carboxymethyl-L-cysteine;L-Carbocisteine M+2H Unique NA 90.5204 277.3 4 90.5258_262.5 479268441.7 7043153496 2639429376 6244322300 525983728.5 586382660.7 633230588.2 619454990.6 510329835.2 578139828.7 624245340.4 618528751.9 568235402.1 570326750.3 657807097.8 590193717.9 594025146 518716728.3 638639767.6 556526415.5 552963029.9 375103279.9 574717150.1 518995843.2 404299821.7 382892158.1 517006971.6 415095138.3 343050610.7 682340529.9 572527047 724411940.1 407518065.9 516680628.8 540834145.4 391630772.3 464111748.6 544866508.5 532478394 531718425.3 486901621.5 398795417.3 533470809.5 545326564.4 538979564.2 698944375.8 481098753.4 602279934.7 619027318 268097611.3 1948034083 0 1145352860 1681977293 1693666645 938973547.2 0 1661419665 0 0 1946545627 1404330954 0 1636261563 2106500904 0 296128212.7 1337544005 1538835875 0 1486556693 0 1460584290 1513845423 1408322129 0 1551358129 1505798244 1164071317 1490322863 0 1476012648 1625248122 1355705258 0 1603489297 1447796173 0 1425097286 1302034506 0 0 1316155308 0 1593198377 1765148703 1763333895 0 1683428574 1548838681 1229247622 1294180563 1314149768 0 1163986802 1366277547 1476349564 1371023666 1359640115 1130476497 0 1478089207 1173033221 1354421040 1398927310 1480806904 1346545718 1214468932 1276893369 1168191522 1310061413 1173733082 1157820340 1346806432 1482306878 1121479312 1248837678 1267507873 1133942865 1438344778 1035379157 1221295393 1330485507 1458239188 1342087474 1171971308 1222743469 1280406151 1002888898 1150471961 0 1014097829 1256508986 0 1415107272 1413725389 1338029905 0 1136391138 1188160899 1214429781 1418010475 1133905204 1400151136 1153162110 872064487.4 1257971839 1286116067 1260139457 997929950.7 840560242.8 905246548.2 909730325.6 1009373612 965468275 938589944.9 1149860728 1029776155 999429026.7 1200936586 1286744489 1307846255 1288504182 931093293.5 962105137.6 0 1002882301 1179881263 810152624.4 1145446366 1016716596 1006320239 1178502061 992218044.2 1038657548 0 980582022 1259556234 1344245816 0 0 - - - - - 90.5258 262.5 4 90.5312_273.2 3736034.782 0 3150718.966 0 2422053.923 2284544.249 2618786.874 2375419.242 1872404.237 2583149.796 2306785.17 2324204.114 2509294.152 2339243.954 2378618.71 2104498.021 2795304.947 3430068.613 2194276.159 2805438.361 1854129.721 3000387.045 2496852.542 2007035.743 3406295.296 2190986.825 2363049.77 2408424.361 3753800.387 2894808.286 3175790.043 1853501.399 2980189.401 2630824.95 2458457.692 2573421.393 3349629.869 3289860.257 3105678.726 3099771.712 3673104.11 2962390.066 2990112.308 2749681.687 3271807.082 2941571.98 2070697.898 2948043.547 3278102.365 3765693.292 4749796.782 2646501.013 3643618.797 2484769.49 2088439.184 3546194.07 3525086.136 3382961.607 3149750.518 1442230.546 3585551.123 1660307.994 3299157.867 2688616.061 3168211.573 2412550.814 2550064.96 3207532.417 3330193.016 3055453.694 3277176.989 3125584.971 2178323.005 2659966.511 2403560.089 3051241.621 3159399.058 3158686.928 2661771.33 3133734.346 2653352.865 2596349.125 2416167.907 3152286.991 1936980.29 2957191.521 2042389.318 2884771.915 2246301.564 3047737.063 2178876.45 2809609.226 2885788.635 1883368.929 2156641.037 3861503.835 1371917.864 3112796.772 2302201.734 2832425.737 2249096.819 1445890.784 3175774.021 0 3096368.881 3420593.123 2366757.925 3194423.053 3058669.237 1848427.435 3046993.523 3258877.19 2969911.163 3470668.758 2297162.475 3580732.396 3429401.765 3133911.295 3257410.258 3418960.871 2204041.359 3386011.538 3106831.14 3389510.021 3068386.414 3101434.275 3264664.434 3255619.324 2779429.099 3503908.283 3127448.665 1651345.839 3747689.415 3513607.207 3302487.291 2841578.71 2091932.273 3004377.003 3077347.931 3259658.779 2737020.007 2815051.558 2886086.145 3264158.309 3684040.929 3065550.027 3221062.819 1814217.694 1395580.093 3198989.163 3272380.877 3184645.993 1340898.543 2358430.732 2765062.462 3078123.624 3192800.908 2987671.976 3180746.711 2387379.294 3077334.859 3039011.885 323873.1472 1657511.038 2838430.223 2642126.047 3683401.873 2914075.191 3105701.407 3282095.252 3616059.739 3475583.071 1169796.189 3099111.415 3020844.654 3154417.422 3298600.488 3293559.031 615959.9646 3258565.091 3197388.52 3346006.236 3337567.248 3119309.601 3282359.995 3128507.518 2208443.078 3558861.033 3708557.89 3918098.36 1521969.51 - - - - - 90.5312 273.2 4 90.5415_294.5 4333902.78 0 0 0 1761349.582 2058518.796 2973066.229 2617666.145 1902213.435 2192545.342 2560659.991 1937925.591 2629631.204 2327769.999 2368732.837 2455706.451 3413487.721 3106357.945 2192649.924 3250592.748 3311051.04 2603711.268 3203123.551 2841711.123 3233275.178 3146496.508 2857456.287 3075487.773 3202930.211 3639552.791 3163062.278 3024644.186 2661949.476 3495731.273 3091355.179 3253228.18 3361389.145 3089943.545 2919358.551 2844528.886 2638568.876 2707375.187 2656740.536 3308777.289 3152415.509 3015190.941 991436.4744 1397770.966 1942342.824 4206377.471 4401404.546 4409266.326 3206565.166 1988871.375 3442766.672 2865574.208 3980255.115 3672644.932 2725447.353 3905690.559 2979277.488 2907753.402 3447735.452 3545513.204 4266161.784 3890194.881 2800127.586 2673760.45 2231468.793 833249.7966 2191778.397 2163286.524 2378071.171 2349421.41 803143.7842 1498091.438 2177064.141 2238700.092 2898221.381 1509688.286 2359278.556 2371580.153 1566350.648 1451859.266 859509.8736 1488624.603 2111927.417 1489919.226 2781313.599 721782.8547 1481756.899 768704.0149 1402200.054 2048371.972 2306815.573 2347269.759 3109898.77 3218791.855 6468674.959 6273797.451 1731495.031 1771955.623 3005092.646 1781249.363 1700276.091 1798471.232 2961834.899 1789279.849 1845556.628 1663367.403 1806581.49 2926057.604 4926282.288 1847734.177 1845284.161 1962135.264 1769781.352 1762280.137 2754121.582 2841531.336 3077346.981 3022000.887 1830435.085 1764375.363 1583346.672 2830920.429 1797151.516 1775916.59 2838748.022 1678742.836 2867972.636 1753713.824 1643949.772 1844138.562 1673714.585 1919358.705 1832192.641 1834370.554 1736674.814 1817693.619 1805954.598 1864976.444 1433873.133 1441794.705 1491797.098 803988.6493 4562892.688 4467992.472 2251787.289 1240974.943 2131203.52 1206366.772 1260705.006 1251603.859 1198880.697 3638024.485 3768112.847 3019072.398 2231009.612 2947135.918 2038709.221 3831689.599 2871259.332 3321822.24 3005512.794 3550346.194 2112510.8 1208551.868 1210711.609 3847632.332 4034082.26 4130176.769 1272149.803 3629959.399 3724667.359 1122280.345 3859001.382 2116618.448 1131965.639 2066557.65 1124061.995 2065441.03 2072280.37 2071129.086 2806544.135 1313576.131 1253522.559 2938480.907 3075583.853 858208.449 1306399.783 C07585 N-Acetylisoniazid;(N)1-Acetylisoniazid M+2H Unique InChIKey=CVBGNAKQQUWBQV-UHFFFAOYSA-N 90.5415 294.5 4 90.8447_46.3 0 0 0 0 0 0 2091075.13 0 0 866601.718 1148199.094 478074.6499 879271.2822 1115899.212 728900.3728 1063213.829 962477.9848 0 738766.3236 3497611.223 463666.1533 0 520443.9296 2235163.026 0 0 1130338.686 736439.3747 1004909.22 0 633925.8058 1541765.466 630726.7394 559949.0361 0 1901824.667 701693.3782 859566.4512 1045781.806 0 0 4853504.362 486904.6647 942992.5088 0 0 0 0 0 0 0 0 0 0 180345.3693 167592.3412 165843.7332 533495.6237 0 1174445.434 0 0 0 0 0 0 1832561.458 1669873.657 0 2026450.265 1532916.148 0 0 0 1132613.022 0 0 0 0 665810.4635 3647432.047 0 0 1872313.584 1536917.442 1888492.309 3051095.034 1134309.795 0 961787.1407 0 817008.3016 0 0 0 0 0 0 0 0 0 0 320911.5078 0 1436110.291 1858514.08 0 0 0 0 3942499.973 0 2611063.503 780393.862 3618021.359 197657.5776 2461350.798 413323.9108 344228.6158 980311.5765 0 0 496967.2472 172245.5801 733837.9929 1154389.947 0 0 1938831.235 610319.1967 0 4555423.855 2403678.126 0 526710.5822 0 234737.4773 122895.4864 0 0 0 0 0 0 0 0 0 0 0 0 0 1407034.649 0 0 222632.178 1452423.981 0 0 1841809.476 1432414.586 0 1163885.065 0 0 0 2675980.181 1379243.841 0 0 864348.7512 348689.1968 5253326.593 937683.9198 1945305.498 480129.8491 1333804.211 274233.5145 2475636.462 0 555519.666 683496.2859 1540409.027 709196.2715 0 0 0 0 0 0 0 0 - - - - - 90.8447 46.3 4 90.9477_269 2201719.427 1769292.803 1173919.364 0 3164353.826 1934982.508 2234588.422 2115753.029 2677308.361 107539.8721 1533015.501 0 0 2860397.569 3926487.76 5757892.465 7694667.081 2485786.664 4627623.122 2927974.346 0 0 0 4684405.983 1525669.83 0 0 0 0 5205430.768 6172698.134 4325681.825 3404947.413 0 0 0 1946095.11 2964614.013 2300308.78 615308.2045 305602.3774 7422398.17 245594.7247 732081.4883 4347997.854 97253.50234 0 1439830.719 0 0 529913.2264 894730.0966 2586004.105 705965.1057 1656027.76 1837382.275 1362329.794 956559.2033 1491687.868 668977.2211 917011.6352 1304663.662 3644577.362 3019719.51 795485.191 348621.9979 1170041.619 2776357.649 575554.932 4296680.939 0 3125596.567 238482.7898 462871.4718 576957.0969 0 3939857.64 728423.3237 806511.7863 2765542.237 6883943.315 10203996.43 3954850.938 573695.8976 0 2657081.223 1848148.099 713604.9709 0 720786.2327 484204.5942 0 1102829.254 1378737.221 737621.7471 577599.4885 2592595.164 0 799828.6495 906822.8413 0 0 3927522.399 977769.2755 0 4196578.985 3316461.229 4324605.305 2970952.695 977702.8729 693138.6448 7101919.1 5636013.213 4179345.087 0 842535.6393 1498218.513 565159.3345 3263105.159 671419.3033 397413.0885 0 853099.3442 705658.3806 1732356.397 0 0 4908923.303 2646015.055 1287044.335 603322.2784 1589719.819 3294795.853 1094112.321 2516960.022 0 0 1723204.221 620463.8459 3117737.854 1125895.556 785945.447 757695.4625 873494.4282 657356.2868 1368886.782 0 0 0 1165441.176 3798402.013 564812.7605 0 1970722.037 726369.6963 0 6207798.568 9639388.925 2934021.238 1317631.029 0 1075983.975 0 0 0 0 0 463144.5407 692620.0361 4725095.8 2616268.341 769029.7427 533603.5739 647632.2404 0 1072044.167 1717340.09 0 833496.0384 422953.8595 0 0 2839835.227 682474.5667 4166521.307 1514218.778 600138.2234 0 549750.7946 1347186.494 0 - - - - - 90.9477 269 4 90.9478_11.1 304811.3062 157494.7057 248208.2795 113091.5999 107518.9352 140079.9843 59772.40328 83926.66327 71163.31472 126025.6754 85303.13105 88047.71739 196786.8003 59997.2561 165865.5069 111507.5536 247475.8524 99920.86759 41424.87381 110184.348 159623.7538 152321.2194 42743.76084 50404.01562 87158.67064 32096.79267 82120.93102 126330.4215 218386.0586 122209.7992 199971.1596 93102.73124 80058.67654 79271.54772 82569.19714 84760.86435 87089.57375 82898.27112 68137.73432 149854.4602 89755.27447 196412.6694 87456.36311 207549.0739 65627.78953 93630.7467 20227.96103 71107.17349 46006.86181 0 65401.44423 70797.93479 94249.58124 114151.5379 162131.7834 194558.8298 136409.3532 81092.39301 200163.6346 166639.7582 92625.80388 147048.4839 158900.1305 101947.2678 86359.08475 89800.44321 59279.4319 118803.6232 25332.56642 44655.69583 0 114819.4155 110714.5524 83845.00273 45526.71951 0 115235.6463 110676.5868 48323.0593 171428.7982 292380.632 240088.9982 256891.2873 118774.2048 114031.2802 127230.8071 67111.09156 51132.12058 37365.49407 76116.10876 28250.15781 82490.76168 47982.95855 118320.2071 53955.49352 39507.47286 40535.52727 36316.18659 67707.71076 62544.39169 0 0 25192.81274 71927.35163 0 24589.15259 57056.77402 142095.4549 97163.18249 110506.5836 250649.7147 156818.0649 216079.9617 211376.7775 0 174361.2868 173231.8801 278327.3534 100455.5481 59915.83017 115367.3037 0 56947.42149 130530.7411 33585.61967 0 102039.9637 103462.5719 170969.3079 53312.6458 204738.7371 97082.70586 148422.8659 66068.44794 139082.7926 0 63376.83785 36299.27112 47349.34461 111819.8392 87312.22788 52592.11512 100261.2764 152000.4024 240832.591 138677.6645 130213.253 51566.93796 0 111100.9914 57937.46132 86526.84881 0 64919.96982 40491.04406 61704.10888 111083.7037 195356.8245 174177.2978 99553.14284 50810.08175 73398.21151 0 0 0 0 0 88624.19452 73945.88635 126665.8136 113498.7976 214995.3241 256651.4589 87727.99932 92901.86698 96072.4341 92094.87639 0 169849.1452 92493.704 0 0 88571.63987 265306.0353 189212.7702 154338.9522 44409.47777 77549.33788 42598.7624 85933.01577 0 - - - - - 90.9478 11.1 4 90.9608_65.2 4726294.829 3239862.836 3097953.335 2835987.672 4497959.19 4203714.078 3638141.338 3619252.103 3661210.226 4156684.261 3611848.801 3866687.087 3493363.831 3702261.166 3308956.718 3830826.183 3596500.544 3223741.805 3808865.319 3603862.133 3593136.924 4643121.694 3349614.937 3963129.93 4051697.649 3810404.687 3413431.032 3199013.664 3529345.857 3362890.517 3426444.9 3549230.336 3647431.309 3779687.471 3563075.685 3406543.427 3428788.249 3731785.387 3454915.479 3711138.331 3906601.577 3930818.965 3991345.595 3940566.852 3956787.994 3823287.236 2381470.645 2501793.463 2254867.379 3209857.495 3103985.891 3235119.649 3708159.439 3810813.051 4037722.956 3636984.827 3818103.84 4198096.65 3935802.263 3944474.111 3996262.71 3995183.008 4805850.971 4617820.584 4492892.795 3961228.851 3743046.779 4213873.1 3431024.024 3364499.33 3438006.739 3518542.61 3038672.382 3032972.514 3372108.112 3398066.393 3156637.611 3071227.885 3186587.752 3316712.188 3397905.158 3546580.318 3452822.493 3445380.385 3444926.111 3285444.011 3234426.4 3618774.169 3441809.21 3816823.873 3231312.059 3229610.768 3357734.795 3190018.806 2270768.625 2470579.444 3040241.23 2766387.357 2763274.628 2602391.822 3506824.286 3319767.077 4485486.019 3812414.9 4007877.277 3584802.762 3965208.114 3764886.881 4297588.293 3150253.749 3741505.824 3465014.293 4074259.059 3592171.748 3214914.147 3647134.609 3447105.73 3949049.485 3793950.181 3643721.152 3242224.086 3136405.78 3831398.852 3974299.626 3997049.534 3940696.851 3882451.103 3835331.541 3971147.308 3563919.654 3972553.498 3468418.233 3499695.883 3486700.612 3913444.012 3804428.85 3612738.901 3631211.615 4257440.68 3956533.814 3704453.81 3417751.219 2589295.675 2332675.434 2586755.091 2880578.752 3029053.893 2837904.82 3282644.429 3369047.365 3981058.632 3444258.118 3592583.821 3511561.659 3686777.222 3940900.465 3643151.623 3642876.43 3820879.282 3797188.332 4328026.664 4203681.781 4102723.969 4010549.317 3629482.035 3923949.242 3575366.078 3178004.367 3005777.9 3818165.378 3602432.062 3605882.482 3138508.665 3592430.714 3799631.712 3960764.732 3860601.81 3339606.048 2956117.735 3822252.579 3934173.414 3709819.051 3945333.908 3846932.556 4061044.068 3429780.297 3686936.667 2798336.733 2722318.414 2734705.769 3593538.491 - - - - - 90.9608 65.2 4 90.9712_65.7 2643659.75 2693864.756 2513121.839 2247568.46 3437866.317 2993498.854 2957828.317 3290097.734 2855409.616 3108479.133 3258626.935 2328492.498 2992373.498 3303193.535 2489659.18 3100606.538 3105340.192 2189393.867 3187323.496 3112155.662 2999861.795 3436162.373 3052179.52 3325242.309 3292873.489 2871239.254 3210940.67 2970549.917 2652359.075 2813120.041 3152924.263 2905755.979 3184599.755 3062346.275 3011154.518 2608166.676 2404887.576 3369529.253 2850988.356 2355291.755 3284023.015 3502128.174 3081703.436 3503560.723 3280768.724 3358405.731 2175068.987 2075690.398 2266345.809 2208397.688 2064550.768 1930485.939 2787936.49 2880212.833 3402025.098 2938107.282 3460890.789 2877394.908 2906778.808 2135118.043 3150520.121 3506470.531 3132936.043 3329961.943 3502940.199 3483908.317 2932988.405 3304789.08 2921559.94 2947713.102 2299040.199 3268249.761 2533946.973 2761696.933 3270464.318 3496695.406 3001408.358 2358659.056 3026569.725 2726640.255 3161563.295 3371681.452 3277873.695 3071384.457 3217512.473 2857306.782 2946540.157 3030638.629 3291596.842 3775066.301 3082487.202 2993120.404 3080240.944 2913620.699 2037524.254 2094663.448 1777871.365 2021868.137 1730006.004 2142160.498 3033754.924 2883969.706 3556218.329 2899987.641 2863834.709 3462953.372 2977145.83 3387335.067 2683099.091 2133804.74 3041960.349 2868318.036 3602690.225 2999647.882 3407988.711 2907072.063 3138746.163 3496243.835 3146690.555 3340520.481 2701774.154 2708118.188 3206737.14 3417699.512 2919687.699 3111900.183 2988877.237 3036187.578 3248062.195 3200614.846 3404690.278 2923983.793 2468565.638 3096058.547 3513564.197 3129104.72 2933260.679 2846083.508 3396560.703 2785936.474 2713270.837 2976654.858 1905363.475 1374615.721 2211532.826 2314551.327 2232817.687 2148513.894 2491055.388 2508919.589 3473274.964 2714370.286 2409357.851 3007234.747 2666076.152 2928377.274 3347349.465 3109396.553 3309592.79 2909463.693 3301693.908 2923926.352 3377423.187 3243512.16 3126862.94 3213411.276 3094312.931 2667646.094 2442857.871 3274696.807 3075389.723 2817310.874 2640510.429 3096810.192 3397014.807 3502043.15 3276253.684 2346439.112 2440991.887 3059177.296 4079205.811 3143601.775 3289499.517 3236999.27 3110761.571 3083909.224 2986101.035 1993975.278 2239891.713 1907613.643 3075765.533 - - - - - 90.9712 65.7 4 90.9766_65.5 1224647598 756821276.9 702993186.4 581367895.5 1104642383 1018906557 827277266.4 927328863.7 879933844.1 1018397391 953420788.8 990374678.7 777229210.2 856863719.1 740419870.8 983454366.3 836590820.7 823536529.8 950265854.3 1030366064 950162453.3 1031404369 728650371.6 1154012564 900935374.2 949499163.9 868822965.3 717329356.5 930202328.7 962309388.9 859096061.5 853177482.5 935820711.8 1087707060 972758900.1 979516161.8 876180670.1 987485645.8 945810870.4 1087472655 863211094.4 1021794942 919838579.5 1010595983 865562078.2 1006514639 542968343.3 600392410 590044937.6 714186410.1 692108854.7 698112136.5 747058643.6 773313038 990254354.2 838615030.9 1027886033 875645150 992599982.5 961797746.7 1039894957 827598521.8 1095963046 1002526659 1223401473 874268348.3 821082702.3 1029285446 856475115.1 987060324.1 807141723.6 1070870276 749775856.1 677205520.1 1060630435 1003669766 1054960991 877333374.1 937384979.3 965127409.7 1014471421 1066596772 941371913.5 1031702245 1014895402 931611361.9 995512550.7 1025112252 1069922305 1025382682 888843392.4 765277417.2 756462374.1 800093048.1 567466136 588269824.9 643894660.9 753600066.3 761482776.3 613768938 674264219.7 690580837.6 1020862988 963628882.2 1009421017 1076086522 888993531.1 939722172.7 1110794287 788059797.7 1051727967 818302344.5 1059776414 938074461.5 726297127.8 833429656.8 954548548.4 1012407488 977599841.6 1123996043 675819689.7 710168607.4 935412753.6 792693950.1 1040074726 1052910418 1083460021 854223876.6 1084717117 1029209785 1092555893 1015147327 769837511.3 827282776.9 1099906249 1067189325 1005233668 978459342.9 1099700821 901421564.1 769145221.4 760102210 632625247.5 572972642.7 681611530 695665466.8 678783303.3 669828443.2 840467357 695485729.5 1129765417 785833932.5 832848156.2 871780511.7 925113087.1 986347318.2 1009284130 995910246.8 877472906 801547101.1 1053043828 1174686737 865959107.3 837749263.2 860059680.8 1006034917 834356712.1 799785770.8 848268683.3 1005083837 989219100.3 938501333.5 732018594.9 1050273702 1125326094 1088149676 1138723204 786869992.2 637157589.2 897849785.2 1013067328 884334323.2 998736341 1083821846 1090263542 818642059.4 926219257.1 737669615.6 775433008.1 778157616.7 763734880.7 C00058 Formate;Methanoic acid;Formic acid M+2Na-H Unique InChIKey=BDAGIHXWWSANSR-UHFFFAOYSA-N 90.9766 65.5 4 90.9821_65.4 3896591.478 1784057.669 2723535.427 2594390.249 3509782.54 3477005.855 2901792.228 2994590.039 3123537.127 3746004.456 3625989.462 3257793.649 2827160.97 3374300.399 3268889.198 3167015.084 3267468.342 2700159.596 2926483.057 3293073.869 3078233.895 3684531.413 3088798.881 2884203.78 3503933.987 3638037.108 3010773.794 3062832.355 3080096.57 2898933.4 3207627.873 3211692.671 3404658.49 2736264.185 3200109.98 3298150.349 3033290.076 3400649.792 2894678.437 2950403.714 2756563.448 3232462.278 3426950.376 3152449.64 2949192.357 3565074.873 1925082.196 2182894.602 2184909.094 2408231.493 2465360.82 2413141.059 3029033.226 2859292.696 3378495.791 3123320.753 3286948.916 3299020.647 3022123.362 3261547.383 3216238.735 3213612.056 4042435.384 3278899.95 3778538.785 3424908.881 3147753.987 3354252.408 2745415.615 3099601.331 3110103.363 3526242.102 2884700.473 2723145.051 3069308.968 3802414.646 3195453.25 2977448.589 2960882.589 3152899.929 3035371.978 3102385.386 3353338.129 3278678.562 2936650.135 2516072.396 3074319.08 3015899.52 3005099.598 3505917.192 3418010.571 3218561.591 3121296.1 3044405.48 2123041.06 2410366.685 1612314.718 2449975.613 2183895.998 2171995.369 2595274.061 2574405.463 3296318.367 2666221.435 3508578.386 3424333.334 3365888.334 2759037.339 3218025.416 2830883.938 3210433.426 3124696.689 4188724.097 3424569.032 2799489.62 2843965.916 3326733.823 3260588.626 3313805.763 3075597.132 2635368.509 2824389.375 3416714.203 3465903.04 3373099.635 3282933.553 3078603.716 3296766.909 3124987.026 3167482.384 3421183.546 3181769.281 3167838.432 3344444.061 3556676.938 3242550.91 2875328.451 3211745.481 3167037.057 3318994.7 3329458.997 2584979.753 2434378.09 2163657.001 2241198.932 2239794.425 2164237.517 2624501.547 3040106.486 2756329.955 3524376.676 3213108.877 3232284.086 2737669.834 3303657.37 2550412.054 3205377.58 2252486.421 2589238.458 3004800.384 3023867.883 3528242.502 3392523.029 3529760.749 3243948.039 3410568.172 2978906.991 2656858.602 2660193.699 3553237.246 3004059.212 3538200.515 2979770.447 3392193.5 3419912.274 3549675.354 3631930.538 3268086.08 2525866.279 3025129.476 3765110.475 3021609.174 3131596.997 3204295.859 3451079.899 3214791.711 3299418.291 2412509.589 2637659.931 2443461.793 3239793.92 - - - - - 90.9821 65.4 4 90.9925_65.2 4596153.583 3455998.507 3129873.028 2617416.403 4432747.411 3998987.638 3736246.205 3630568.134 3658448.937 4043947.943 3635976.239 3979970.137 3363082.929 3487753.32 3276270.605 3887844.801 3530417.781 3488191.349 3646754.016 3828199.577 3644342.866 4597774.822 3316849.953 4288291.146 4031784.84 3844960.331 3477717.079 3182147.96 3450370.062 3493896.997 3222260.453 3795375.204 3567520.726 3742941.23 3861846.994 3576885.013 3692536.04 3760797.389 3528597.407 3775222.207 3941561.387 4000806.354 3564226.891 4006080.599 3655478.819 3730633.664 2452764.067 2642096.808 2409031.702 3124205.309 3193292.066 3181121.689 3849020.679 3752767.654 4091715.578 3765235.517 3789069.097 3900822.169 3984499.922 3847622.555 3973716.204 4145880.061 4514415.778 5000428.91 4462739.195 3839440.784 4035408.653 3961747.369 3307977.759 3543569.199 3481198.507 3494291.513 3121867.962 3110870.03 3462367.882 3531383.435 3173629.928 3147481.027 3489110.247 3397689.108 3223142.044 3464122.929 3436035.541 3588992.239 3547471.818 3301538.062 3282396.374 3503186.224 3320756.685 3438216.602 3343883.056 3325205.399 3326780.627 3149000.136 2438181.092 2499436.967 3158024.583 2736743.971 3054597.367 2644543.473 3517394.522 3404867.755 4378463.659 4007566.178 3981148.53 3897529.661 3744939.829 3991442.681 3854457.607 3307392.019 3876967.601 3325379.02 4236722.846 3748084.588 3745765.476 3599810.48 3540947.318 3937073.987 3950735.757 4075996.345 3200286.528 3092427.269 4028565.212 3792415.458 3997159.457 3875513.687 3664008.59 3586846.574 3906389.294 3742008.042 3855342.962 3463875.814 3508066.351 3362715.664 3602978.058 4050329.803 3785714.448 3425813.165 3970067.524 3744059.418 3704373.618 3658963.057 2459628.684 2379207.817 2417420.307 2734042.483 3018921.513 3141374.091 3521671.301 3319471.573 4110152.97 3584641.472 3361654.049 3361214.243 3693669.893 4164376.505 3753352.24 3904095.946 3552489.748 3616147.179 4223032.418 4156275.556 3999299.666 3876446.875 3991463.327 3961269.78 3432872.322 3252472.208 3311827.257 3639894.742 3654144.402 3545441.629 3325464.883 3587055.953 3925944.39 3895514.938 3858322.103 3815406.176 3052329.639 3691334.267 3783551.066 3706209.818 3795526.468 3880873.643 3768590.392 3694385.527 3574032.011 2692453.564 2787054.489 2723257.165 3608754.276 C19185 Vinyl fluoride M+2Na-H Unique NA 90.9925 65.2 4 91.0087_106.5 874979.4838 969669.1892 613908.9071 0 684150.7492 933563.0784 794310.292 694748.6967 0 675834.9054 759775.2641 1532703.297 660784.7421 771614.3823 420500.1542 713128.8015 712946.2467 84165.28842 340079.0281 749938.8599 1258454.418 944060.6544 390278.4051 179581.1714 1032383.508 1664818.762 327902.2508 599595.8679 832396.7185 745714.6692 499585.9692 341627.376 0 689707.388 623572.3558 690842.1245 742374.2864 820322.1651 0 1002554.656 858913.9856 411566.7564 1168404.03 472667.3846 0 812439.8049 0 0 0 239293.7996 0 452981.7357 1229442.617 966410.1691 992559.4161 890628.0568 1280942.313 718523.9815 501861.6355 532867.5753 1267635.122 810485.2922 1532299.737 732643.5902 1070592.83 825568.6967 788649.5553 655750.4937 592732.9141 788706.1259 1180742.644 323318.9852 688718.0723 848556.7982 692487.6139 671738.5043 481227.5005 462729.4303 216172.1286 305436.9062 439532.3318 532196.061 0 1333520.779 439840.3274 0 977515.8206 334186.3067 424789.3987 46268.80776 462374.2925 227699.4408 1091352.939 505200.3499 164950.8335 0 154707.6221 195496.4792 36770.14678 632451.034 654378.5899 649550.5119 275078.7776 463673.3062 974298.8641 522520.9374 888329.8867 516272.6132 138195.6384 913885.8829 353991.0252 398905.9436 453354.0594 985614.4346 310903.8248 583549.7665 1013534.274 109482.7896 713068.4628 265023.1642 585252.6278 572186.5311 1110487.276 750258.4987 533884.8055 280769.4643 994893.0674 662063.6111 321410.9896 1289333.272 875491.7802 319095.8659 423974.7451 383276.4859 741143.1077 610500.7001 749636.3237 1612274.575 751510.4413 475838.4092 563511.5134 618490.2707 361896.4439 289621.6436 151058.421 368188.8853 0 417177.1897 519432.2541 564958.4366 743649.7589 522547.9254 485317.0275 559107.27 596847.1131 655321.534 649426.0816 2932062.388 1234774.393 413374.9761 423330.1806 673425.3124 0 0 0 412088.8731 564683.638 532540.3753 582796.2736 337811.2605 654667.922 841741.9649 536210.186 571487.9697 363363.2171 532605.3277 315116.5283 471232.5763 595664.5706 417209.4388 366309.1264 347940.4285 706509.7036 439200.7093 1559449.643 396031.0953 491644.436 438483.2805 347550.487 336306.9084 486207.5113 - - - - - 91.0087 106.5 4 91.0087_288.2 818806.5507 342524.4657 515761.2142 0 826294.9438 793144.358 1273853.139 1125857.569 844574.1985 729934.6102 565568.0673 755159.7827 595241.5917 867513.388 1292269.324 979135.5326 1097267.113 906747.5533 1847580.912 854210.9716 964140.7222 1230690.365 540172.7408 591277.0691 974918.1329 976741.8079 1220216.272 706328.3899 1220785.246 1053393.324 1660120.225 891692.4828 1230792.726 809500.939 886442.3219 806003.9703 821561.298 879263.0308 569036.7891 675082.4536 799459.2934 1246266.12 1335423.489 719648.2924 0 555980.7935 20986.13949 84965.01058 0 0 209420.62 306007.3484 1089809.353 917675.6065 529906.7472 1010905.251 842278.3464 780240.4826 1086282.432 832371.9123 750982.6685 1945776.527 2119188.317 1250598.99 819777.5355 1137937.649 898046.4634 214750.1557 940824.3078 1384318.783 880212.7403 523025.2526 792606.2905 996988.9902 525122.6979 1011875.748 1157333.538 730152.4515 608078.9601 1230508.359 1068688.321 1294749.252 1417506.107 721773.3793 617751.4709 1067467.503 708585.6606 746606.0607 922814.2219 1081049.109 875457.6386 1032892.702 934610.4484 786475.0906 209461.6152 19857.91496 418354.4497 278337.1815 201018.9444 257986.6433 592709.962 706454.6224 1401687.998 1240455.986 1239001.89 881433.35 1615163.644 1757108.349 1077705.809 832933.7653 968662.9354 796175.5768 502404.0918 1404310.821 958516.8476 840963.515 1170413.755 952388.3963 707499.9958 1072754.737 362163.6878 672423.4631 756652.0644 1030063.438 1023857.476 581159.4873 1029783.591 1291890.276 1200160.687 959237.2679 748279.6871 1110983.776 852805.0667 931569.2995 1409125.283 674552.1366 1228385.034 330214.4382 302377.8255 647022.6185 705462.2724 724632.8532 664096.1926 384076.763 152957.9084 288549.0509 0 267859.0039 239012.0547 704682.6234 782122.2393 1411285.027 549496.4115 947569.5251 1430203.777 835434.2565 723162.2043 598641.6425 986309.5895 872901.0841 960309.8294 934076.5972 0 0 0 1124220.544 898196.2516 1251898.825 1001685.747 1304879.429 1141004.633 840728.725 900792.8446 710734.5186 1265067.231 930262.525 817883.9694 956760.5537 1293873.249 852119.9871 520490.1249 751024.1021 1300851.932 528283.0363 884788.9441 703008.6417 409162.1934 652090.6522 41443.78202 252730.9366 1072070.666 - - - - - 91.0087 288.2 4 91.0142_114.8 181308.8551 3771862.059 3023459.908 2939019.837 18446801.97 19245699.89 5801620.83 11418240.77 13321437.26 19054114.74 17022537.92 15200182.24 15814881.55 8199775.823 1101198.327 5563640.205 4187483.99 2109995.327 8026160.462 6514943.847 11342296.01 20748878.99 7426903.626 8162538.772 17696233.14 17476229.94 9321385.788 2861771.096 2977097.905 0 3420662 3838323.242 10620122.32 8029158.834 11367989.06 13962199.36 12109605.9 12590945.04 7710318.304 8975849.682 7241353.406 5799536.48 5097134.34 4672888.046 4188243.916 11117892.75 3217238.13 2881490.537 4041409.716 1633232.076 1443926.663 1765637.741 5124477.065 4611651.419 4595314.079 0 1306530.756 9257167.848 5603913.703 7602083.739 3272915.917 6874280.054 17560297.65 7505740.637 10232092.5 7468710.868 7659397.667 12174077.11 13861763.23 11400720.19 8881433.235 14101818.33 3276769.972 3076092.054 10326064.55 17330008.56 2945573.535 0 9124972.522 12201899.81 0 4354474.344 4871969.405 8483234.262 7160121.774 17159188.19 13633243.71 9400970.243 8984328.763 22203661.05 8663905.718 13918216.89 17335708.99 8583219.899 0 3324558.068 886191.794 0 3222871.181 0 1581184.504 1363952.137 19133096.91 6232194.488 15149850.53 9869962.407 11612001.25 11365623.21 11301335.72 3139412.574 4930588.311 5275544.6 9462592.976 11706468.65 0 2662859.439 9279242.053 9472797.246 12277580.99 12503265.82 1218330.316 999230.3387 12737281.41 10367098.42 20689394.63 22025870.17 10271873.03 5736926.085 5946011.29 7870827.927 7620082.585 4002106.284 12478014.55 7122932.254 16633630.64 9206485.255 8533597.619 10676549.06 13594189.11 13289574.89 8642923.789 1434660.67 0 0 0 0 5326382.96 5461394.765 1330278.864 1896017.854 14340965.09 3059596.629 4483961.19 4104290.007 12785594.81 11559615.02 0 0 0 6955357.51 12662872.53 16926601.24 18092094.31 16004546.43 11904416.63 15747511.45 10148402.56 1981770.678 1300030.767 7034504.669 10326821.47 0 0 8073290.895 14062302.27 18347094.17 16100957.01 10600566.67 12592272.57 13183926.04 16502905.58 12253303.49 5989521.856 7116305.309 4938890.131 3139588.4 4757587.927 1777359.898 1018604.694 1357879.403 1437725.47 - - - - - 91.0142 114.8 4 91.0244_286.7 9039180.545 0 0 0 4955819.141 7950121.129 10052382.37 7807872.314 9467534.545 7889286.008 8940055.017 5238649.556 6914978.501 8562830.822 8675379.24 9101043.557 10873995.93 8147477.326 8990293.79 7564745.26 10630343.13 9453858.989 7407611.793 9171739.995 10319891.39 9773040.471 9998398.587 10557731.28 10951838.8 11392546.97 9317342.378 10287691.77 10133934.52 10515789.33 10129959.18 10812418.77 11165009.29 10340711.46 7159394.727 9235896.144 9123639.313 9612854.593 9387427.887 10321766.29 10234797.77 9770715.113 4529802.942 10000898.77 6767159.547 9593257.153 11197069.43 10792885.88 11639779.08 9666853.741 9555848.085 10079301.77 11194349.44 10352187.98 10036194.36 10411288.3 11020744.36 10713502.14 9793707.509 10678493.68 11474648.11 10270461.43 9978594.297 9589234.863 10463539 10107943.52 8965771.875 8576183.677 9046864.09 8504305.232 8558542.309 8385368.371 9084332.967 8850053.007 9159981.176 8741582.88 9831519.531 10498701.31 9127899.518 8202633.893 8961636.814 9826695.36 8451623.585 8323215.998 8387072.619 8260672.954 8541733.834 7968146.112 7809341.983 8381121.346 9320766.848 10620884.36 9632986.68 10464759.05 7987611.163 10721057.36 9291133.226 9201168.435 8744745.756 10302025.86 9513884.877 9330484.618 10193454.92 10188364.4 9092360.068 7106887.261 10204854.3 10480484.55 4915929.327 9813405.152 7648541.639 7838460.838 9801914.727 7021339.638 9340655.04 9255100.661 9629646.501 9282737.391 9459526.055 7232208.691 10327008.75 7011331.039 9512223.211 9891126.38 7206835.557 11169668.45 7610324.941 7362546.967 8226332.175 10801368.73 10639315.32 6978248.935 9895966.925 9674645.626 6729917.287 9419705.6 8931354.492 9013941.359 6891147.099 10202861.26 10281746.14 11176912.8 8299458.455 10272132.43 10087667.08 10082191.27 10216046.55 10681109.29 10141506.13 8499672.007 10217377.75 7387371.949 5880128.64 10249235.59 10323178.18 7712661.726 5612145.778 7523146.36 4762639.932 8511877.773 8303815.955 9373810.323 9847703.484 9743006.51 7670512.612 9898177.707 8016723.155 10221850.67 8341638.822 5900480.66 9408579.351 10088172.7 9561419.554 8109845.925 8316767.156 9495192.791 9389948.422 7473874.302 10143173.69 5963641.825 8277039.082 8096470.485 7589742.591 10546899.09 10791984.81 11390579.77 10416447 - - - - - 91.0244 286.7 4 91.0275_280.2 44098149.23 31685654.91 33874073.92 29856790.08 8944047.207 53626635.63 64317376.72 37452621.95 35232777.96 11127543.01 38130913.48 52278873.62 9611693.661 22465213.62 43118307.58 24133682.15 46512861.96 28497172.36 43906322.76 60129650.28 40915811.16 25089191.37 21942146.63 46660935.82 43998717.4 60988848.46 21263138.87 31692955.58 26879681.05 49585970.79 43945216.67 37362564.62 41160990.49 49637665.14 41817847.95 25479119.02 62487927.71 59997291.96 28379812.74 38617901.86 54807712.02 24123378.14 25600013.2 61144396.72 45409758.08 42074674.58 24259557.64 35340757.3 30409176.91 43078312.71 34502675.16 22377436.78 24464127.95 58352553.78 38345141.85 40165993.09 59191765.09 26437979 2063517.963 20065741.74 63186631.91 44986265.12 39827456.39 51959416.38 32608417.15 61990798.88 58174805.19 45959833.96 36929229.52 39771593.27 54523777.79 36396597.61 52294962.23 52910031.31 36155899.73 37463227.57 54405396.29 52356905.47 40997936.17 25408206.4 41472210.43 61513366.53 39930208.83 10730704.54 56744359.64 40234277.5 26413160.17 37497346.94 51651366.08 49726498.55 51523633.75 36088654.54 49654301.63 37198595.64 38244428.35 41567257.89 39427243.34 48482546.89 49726657.38 66475706.26 42380535.27 60453990.32 47140872.91 47619269.6 44611438.69 49560794.12 63681131.08 17866386.83 17450023.67 30661877.11 31696828.13 49292174.5 18505816.81 19396718.16 16914790.8 30142577.71 35073722.96 33134522.98 35221163.25 45700336.42 62432202.4 61087950.52 33052063.23 34739275.77 64395550.91 44857425.05 14511712.49 31870484.31 16319124.92 28287768.99 19891704.07 14807359.35 48730788.81 46346506.05 33127823.18 47181001.34 33162648.21 19013930.24 19059827.9 32720856.58 32603644.58 38120065.85 47468965.16 45494598.77 47352104.94 56368128.03 31061793.03 48533504.32 67084901.7 68548263.53 53393489.7 41867510.58 17437441.86 25867695.75 36054807.56 21197558.73 37004453.95 37737150.17 24592922.57 35838252.82 19561358.35 21526216.44 46158663.13 34662466.44 46567209.76 18529807.2 20175695.97 65770717.76 53417588.09 26044643.8 25443028.72 54569433.29 55502490.04 22952050.47 15959607.59 18824098.55 31306814.23 37413847.3 72227418.52 52044749.45 21714046.16 20500738.37 36279005.92 21288932.63 37368091.32 24559504.28 23789164.94 33175770.74 49724293.04 76864807.2 40869112.37 C00481;C01326;C01589 Pyrazole;12-Diazole;Hydrogen cyanide;HCN;Cyanide;Imidazole;Glyoxaline;13-Diazole M+Na;M+ACN+Na;M+Na Multiple NA;NA;InChIKey=RAXXELZNTBOGNW-UHFFFAOYSA-N 91.0275 280.2 4;4;4 91.0397_51.7 793842.9528 0 562608.1415 542923.8255 2325780.602 2248625.523 879569.199 805472.9162 1112636.373 1276648.435 1182452.127 801870.2657 1011948.852 1354329.028 938961.6737 1208410.868 1159337.511 1019856.954 943328.7294 1098981.241 1230824.094 1571961.141 1591284.064 1210766.628 2020717.085 2110581.136 1084179.149 1151971.616 1157237.101 1065187.759 1171728.587 1153809.151 1194556.581 1196611.611 1107840.676 863535.9701 1467785.478 1164469.912 911811.7686 1046331.098 923736.584 1299822.304 1338035.981 1170059.405 1851647.158 2047576.606 438839.6274 542858.9298 0 686240.6078 2679734.41 2656737.784 2166988.392 2094090.544 1073838.626 1030009.603 1101675.984 947466.5638 1046607.193 1104629.727 923189.9833 1136838.846 1304981.566 717323.3811 953525.4374 773634.0029 854000.5998 1198281.503 584802.5001 805529.6105 941504.2975 831641.7311 1746741.155 1828632.371 1089751.452 927779.7586 966286.1235 910983.0314 902389.4173 756359.0507 844367.2535 754405.435 1189836.686 744488.1888 1226826.574 763031.2516 720105.3772 835827.3101 1319915.362 1353752.001 1160603.518 1247599.75 2115405.239 2074055.064 2333740.854 2327687.903 817738.0429 541923.7772 1054039.183 1161653.044 2091592.929 2117339.496 756725.3483 660241.0027 770099.9848 813417.4086 987418.2437 711366.9999 969593.5768 782658.8781 511410.1785 1021164.003 877087.6764 1161356.41 962992.4286 1386162.063 766333.0479 1057216.508 1056548.037 970852.1818 1884902.31 1913811.579 1388385.25 1159609.508 970935.2184 1347568.847 927362.4179 1256371.686 1029126.638 933730.1236 1185521.626 1180886.721 1386842.023 1335384.401 1413424.7 863164.685 1240195.218 1918596.889 1574180.415 2244488.368 2291615.031 2269358.09 937657.9112 881605.076 1588177.043 2565987.177 336392.8321 747841.9327 1383726.294 1467744.575 1318097.029 1043581.782 923326.9095 981974.442 1409984.343 1257575.216 1013620.481 1059984.001 1061673.27 971274.7325 1683007.038 1421835.277 1150856.771 1004622.123 1335090.907 1541688.788 1259145.549 1386264.728 1361503.007 1537051.794 1595051.408 1503226.772 1221286.897 1218733.738 1731913.9 1167154.402 1728016.197 1249151.904 699538.2457 1511949.878 1560674.372 1202686.817 995907.3229 998710.4368 1325548.086 1467997.172 1493464.203 362317.8604 385431.8457 1002658.735 690725.0878 C00184;C00186;C00256;C00577;C01013;C01432;C02154;C02426 Glycerone;Dihydroxyacetone;13-Dihydroxyacetone;13-Dihydroxy-2-propanone;13-Dihydroxypropan-2-one;(S)-Lactate;L-Lactate;L-Lactic acid;(R)-Lactate;D-Lactate;D-Lactic acid;D-2-Hydroxypropanoic acid;D-2-Hydroxypropionic acid;D-Glyceraldehyde;3-Hydroxypropanoate;3-Hydroxypropanoic acid;3-Hydroxypropionate;3-Hydroxypropionic acid;Hydracrylic acid;Lactate;Lactic acid;2-Hydroxypropanoic acid;2-Hydroxypropionic acid;Glyceraldehyde;23-Dihydroxypropionaldehyde;23-Dihydroxypropanal;Glycerose;Aldotriose;L-Glyceraldehyde;L-23-Dihydroxypropionaldehyde;L-23-Dihydroxypropanal;L-Glycerose;L-Aldotriose M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=RXKJFZQQPQGTFL-UHFFFAOYSA-N;InChIKey=JVTAAEKCZFNVCJ-REOHCLBHSA-N;InChIKey=JVTAAEKCZFNVCJ-UWTATZPHSA-N;NA;InChIKey=ALRHLSYJTWAHJZ-UHFFFAOYSA-N;NA;InChIKey=MNQZXJOMYWMBOU-UHFFFAOYSA-N;NA 91.0397 51.7 3;3;3;3;3;3;3;3 91.0543_282 15111780.11 11292018.34 9814866.269 16383550.08 11383066.5 13437459.03 14279906.96 7365662.874 12777650.62 12411582.28 11572349.83 11151638.64 16583561.3 15245405.09 14828970 13137706.4 11751560.11 13868835.81 8637250.866 11625268.48 10931610.66 11901385.81 15217522.39 12254289.67 14398662.98 11789295.89 13344974.78 15698551.35 14763699.38 13464553.53 12207340.28 13474986.16 12655420.77 10072346.1 8224049.703 13004459.99 12014786.11 9349221.688 14934080.83 15425934.88 16943353.25 15189997.05 16742913.76 11230693.85 8950585.279 15150211.28 5681262.705 10176435.6 13813904.82 16554918.24 14917593.58 12220526.16 14725491.77 15203790.44 18062013.51 15753535.59 15007383.34 15796927.18 15378303.89 17195952.64 0 13777965.08 18253969.37 6592805.017 14192114.7 15222809.79 13298062.93 13274678.78 14412149.66 13458308.55 11240052.19 14436045.02 12883759.95 15155129.48 11568719.29 13987638.67 14008615.26 12882149.06 13087615.31 12027370.71 11250741.16 7130626.881 13699940.77 11720846.82 12664026.26 12681862.03 0 13365866.36 10585997.94 11180609 14937940.33 11452770.21 12653688.5 13892184.63 12774423.83 11335361.65 11373298.12 11625278.84 14046500.05 13352523.67 13858954.14 14692215.28 13272092.5 15142539.28 13788721.15 0 15949428.15 14180318.89 14934995.51 0 12589634.44 13120557.31 13420546.74 11475074.06 13761283.39 14111323.54 15090837.7 15643967.22 12141206.38 11774042.16 12328875.39 12452020.61 12117967.24 11816184.45 13984741.01 13222673.31 15264852.5 14203794.85 13522706.01 11790733.61 11649175.83 13877228.88 15032980.69 15411671.27 14671539.95 11894092.61 13689523.75 17014678.62 10468138.19 13613970.45 12736923.29 15525871.35 11731465.46 10338860.05 12944164.01 10337285.93 12006275.37 9175865.902 10786167.3 11230695.46 8988576.748 11266013.6 11794301.37 10581372.06 3373385.984 11757492.34 13458036.53 10570313.82 11750056.89 11561163.88 11611013.31 11198917.42 12236055.9 7340861.839 10104305.39 10030239.56 10490733.89 11821137.1 8581530.118 9294382.197 12699602.91 14053443.31 15486264.93 11311002.45 3782178.272 19186211.46 13022747.4 18326096.1 12108022.49 13550928.69 17794995.28 7554379.122 15467481.87 17201630.51 15312086.84 12025000.27 16502060.14 16871503.87 17542860.58 9905427.312 20108244.2 - - - - - 91.0543 282 4 91.0583_68.2 12914574.41 15770580.95 7452067.703 7594410.359 1774193.914 1038281.581 5848231.481 0 0 0 3098629.865 2351063.586 2257850.161 4001420.319 2491897.267 2076467.443 1950323.804 6406997.543 0 3140390.936 2829917.066 2665029.284 2679592.634 0 1788843.578 907650.3774 0 2811721.811 3319655.261 0 0 3207719.733 2447663.583 3381064.078 3277698.876 0 857554.5588 2202532.819 0 0 3451218.685 3488742.855 2087296.013 2804653.54 3598405.734 1627621.275 7509555.273 7586278.865 12517706.2 9350433.86 7935185.569 4545530.174 0 1534048.188 0 0 0 0 0 2345377.49 3494339.94 0 5291303.046 0 1842858.333 0 0 3104211.283 2675980.282 0 0 0 2720922.105 981520.9799 0 0 0 0 0 0 0 0 0 0 0 3196055.416 0 0 0 0 5704774.913 4857397.734 1754963.099 2247493.565 5537562.208 3958326.19 8252993.112 9224058.366 5236478.197 4226643.174 0 0 2956107.316 0 4512534.699 0 0 0 2923815.365 5302441.816 108757.4633 0 0 5051329.193 0 0 4137051.02 0 0 0 0 0 0 5222194.136 2946401.78 0 0 0 5296426.965 3053037.136 0 3285512.139 8197196.859 0 0 0 0 0 3306425.823 0 2172273.711 0 4583947.672 4083704.011 8030327.348 6440715.569 4087845.847 5244683.662 0 0 7159755.161 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2972146.416 3202077.041 372120.4657 2788293.26 3626492.274 0 0 0 5444355.787 0 0 0 5931966.172 5766149.317 6423970.427 0 0 3089911.291 4045567.391 1525790.602 1667800.438 3648851.218 3400949.044 9032040.115 12824696.75 C00041;C00099;C00133;C00213;C01401;C01537;C02116;C11488 L-Alanine;L-2-Aminopropionic acid;L-alpha-Alanine;beta-Alanine;3-Aminopropionic acid;3-Aminopropanoate;D-Alanine;D-2-Aminopropionic acid;D-Ala;Sarcosine;N-Methylglycine;Alanine;2-Aminopropionic acid;2-Aminopropanoic acid;Urethane;Ethyl carbamate;2-Nitropropane;HMMF;N-Hydroxymethyl-N-methylformamide M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2] Multiple InChIKey=QNAYBMKLOCPYGJ-REOHCLBHSA-N;InChIKey=UCMIRNVEIXFBKS-UHFFFAOYSA-N;InChIKey=QNAYBMKLOCPYGJ-UWTATZPHSA-N;InChIKey=FSYKKLYZXJSNPZ-UHFFFAOYSA-N;NA;InChIKey=JOYRKODLDBILNP-UHFFFAOYSA-N;NA;NA 91.0583 68.2 2;2;2;2;2;2;2;2 91.0947_12.1 277976.9374 1391529.242 101360.4932 94475.17576 666302.5099 126836.9595 82282.03189 0 0 0 68315.71894 90475.69869 95326.23514 101381.345 66017.39526 736736.3613 94191.74673 86024.62727 0 71380.05398 87412.81169 92247.70934 89090.79649 84207.63095 104619.1548 86935.53883 0 1150195.408 86412.70108 77744.17481 0 85829.14233 89684.68457 77999.02925 8696543.513 0 379900.1787 81810.0685 73092.69513 0 91570.02821 0 80231.61207 101834.6769 774411.0878 1223391.921 76295.2694 0 0 172121.9266 2656308.426 166375.2026 192600.7821 175338.7387 171907.8256 0 695666.388 688038.3774 8708010.661 233372.5858 189932.8067 0 180740.9873 285165.8925 335624.3571 210815.6006 224001.6939 206370.5698 206119.0481 189774.5804 171880.3154 177312.6373 212905.0077 207846.8928 174600.5772 179641.6051 215036.4491 1343664.195 199503.9591 185886.759 213260.0771 215277.7185 0 0 0 194135.7138 195456.2027 174100.9512 172686.9961 169446.262 192784.2973 169077.6939 175512.3434 224052.2716 178083.6059 181096.7402 174741.7164 403167.916 380133.4966 264066.4248 368261.3089 443503.7514 318684.8566 324267.2632 295795.4404 0 338462.5135 387794.9991 376834.9974 326866.1329 425434.7222 363690.9125 306958.5325 381721.2167 0 363594.5305 372718.1123 354364.2402 423521.7131 357173.0848 334480.305 338666.4645 312115.3957 288454.4939 305102.7502 0 351825.6091 391035.411 398971.4298 5053992.481 0 360875.1834 362083.3997 0 0 326998.6581 0 393379.5571 320953.274 335605.0476 360070.5664 395002.1296 310300.4897 323333.5633 294424.1493 458227.1611 414291.1096 386767.5492 507733.5556 455201.5004 371776.6684 429173.0002 462920.8445 481135.2266 309466.3036 0 403340.5638 0 578470.5156 476573.0422 0 0 0 0 0 455866.1033 487648.5712 536229.7344 435378.3293 385271.3043 392042.9081 317247.843 407385.0451 0 365765.6261 224080.834 306710.1566 0 364827.3633 220353.8456 405714.653 302306.7186 283812.1608 441309.9983 374856.8241 3636982.183 326695.0359 345897.4373 296132.7835 302521.7372 357806.3854 - - - - - 91.0947 12.1 4 91.3079_154.1 402346.4382 0 2994814.371 2879586.215 0 0 351714.7689 1139148.561 0 0 1106653.055 1603915.94 250190.2217 0 0 0 0 519678.252 0 425880.0587 258970.2601 229514.196 1196028.114 224697.1077 172264.6684 284833.9194 252259.6227 281597.5006 1804388.061 0 240230.8901 250833.3946 1153695.745 256736.7115 364009.2779 357336.894 426222.1993 306403.6214 821498.7826 1960187.925 1440171.477 0 2611092.205 1224587.79 666707.641 360549.0475 2795884.38 2599908.19 2831063.056 3380217.455 3029458.822 3073554.374 1238998.439 1212594.701 0 604687.1352 549305.881 298910.9734 480731.5436 826705.4703 634127.659 215480.8542 464370.7673 1398859.091 2250876.696 2348503.667 800231.4464 823499.5594 762924.6242 464682.6605 984310.8264 848142.6383 1066918.602 134901.7027 449160.0423 921079.088 446119.7423 701809.3669 431950.1257 3082463.099 1951543.545 652989.7311 645603.5724 581596.9332 530185.5086 760926.7504 534255.4956 310736.5587 954759.1632 391827.918 722913.5559 494332.2845 0 0 2171570.596 2532368.676 2667114.455 2275835.861 2933466.449 2921490.799 460036.6891 783213.6658 1218744.599 385461.1712 894851.9234 972741.9849 230016.4382 759899.7793 602278.0056 216103.3124 771033.959 0 0 405919.1087 45614.36781 949191.1009 666358.8951 727409.7237 413933.3909 247615.4323 419715.4469 560146.3415 556032.6799 863447.6075 3133970.664 369173.364 393076.3221 882167.8481 263981.5256 2305298.85 358821.6185 628191.165 2253874.657 1571669.903 1796812.453 582824.0992 873299.6903 476157.2291 749426.9683 586738.8369 327043.4111 178478.4522 2427299.548 2281802.723 2060080.809 1329788.507 1380555.971 1372598.786 711400.7843 774995.4214 735226.5198 826109.9013 689465.453 606513.8245 765774.6036 618278.9322 7293195.393 683551.0561 701896.2167 710603.7626 764167.3186 710324.4267 525418.7605 1025576.346 0 680547.9322 799506.5704 770730.3465 661310.9565 1166611.77 756508.596 579183.6737 700075.8041 651968.6517 1621013.544 1318463.527 845712.8091 765896.9313 926217.2532 811211.9855 723610.2232 832321.0794 783094.2714 674308.7994 698556.3764 761064.567 693786.0167 1452811.703 1395805.106 1483280.547 870972.0067 - - - - - 91.3079 154.1 4 91.5047_138.3 5389211.186 3344269.894 1831621.446 1658870.001 3743385.897 5723555.945 5046481.811 5925038.937 6356337.246 6731277.852 5579109.81 4899554.763 5048923.758 4454112.047 4704277.162 4193831.079 3335376.33 6530406.124 5434558.731 5251330.698 4857015.877 4582418.142 4919488.845 4863958.513 4255431.736 5745863.605 4636540.44 5798614.683 4403666.654 4802078.401 3747653.029 3677246.541 3878868.424 5294707.951 4591825.197 3775848.136 3757637.163 7880086.931 5143824.781 5521280.247 5991113.748 2981643.969 3393357.455 2944309.31 2587695.858 2974397.016 875863.8882 0 806353.6174 887949.6493 1064694.877 1653188.959 4621083.673 5450268.014 6116890.719 6053950.767 5481509.674 5688658.387 5858251.319 5438632.386 6226619.435 7063742.562 6755745.457 6785044.755 7180236.865 5727064.198 4599194.781 4634550.393 5359259.728 4774349.698 6013792.908 4819038.012 4295339.903 4661141.511 4228610.688 4127242.428 5317714.946 4104089.13 3992962.545 5559288.98 4218825.609 4212649.512 3259397.206 2668686.539 4855006.826 3583274.011 4779294.832 4191742.593 3721257.424 3029417.453 4214131.289 3534804.642 2948141.347 3933800.608 2064020.292 932140.2884 2143261.007 2330141.087 706630.4965 745296.6334 4961614.714 4177262.939 4088368.683 5725461.173 4079164.252 5445827.49 4635157.667 6171735.555 4445568.602 5363905.544 3573871.234 5358098.443 3561190.119 4080627.418 2964539.32 4174648.899 4456043.705 4136921.431 5437939.294 5984683.226 4285123.576 4858933.01 5431268.014 4909409.171 4027824.936 3272551.156 5599619.667 4002721.243 2529880.675 3603822.624 2054881.033 6246783.488 4707280.291 8415310.931 3786368.73 4217975.102 4276395.774 4338429.822 4240417.655 4996060.041 4216084.454 4012288.138 4272265.325 2118606.066 1034539.703 2344060.847 1647059.743 1844923.685 4098388.707 4318562.951 4770779.532 6347784.984 4434710.196 5448616.449 4748841.657 6013791.43 4087893.744 4550767.763 5714253.744 4217257.415 4570900.472 3828178.362 2747543.769 4422786.188 4711333.572 5625490.993 5324946.276 4352482.861 4228944.567 3392673.539 3016564.034 5091977.619 5747909.367 4677889.484 3249338.564 4020471.718 2712121.489 4668407.882 3837613.541 6472779.754 5833234.285 5139762.274 3772748.394 4570146.649 5041167.123 4467161.497 4143909.784 2061113.59 1952778.617 2066165.362 3187191.715 - - - - - 91.5047 138.3 4 91.5047_190.3 4765648.069 2307424.352 3404050.405 3096137.782 1791318.369 2110950.071 2072257.112 2624889.476 2479255.656 2258288.053 1498012.044 1017613.741 2336780.245 2709580.377 1865237.275 5062705.556 1710978.474 1899977.82 2683994.229 2317433.154 549173.549 4159442.08 2083749.017 2326121.225 1994861.413 2281828.423 1893249.939 1288529.988 325976.4015 2494270.816 2346807.387 2229354.471 2498956.833 2215645.371 980244.204 1762508.767 2773391.932 2895803.522 3955748.647 1929454.269 1764152.773 4244958.285 6045662.866 2469595.56 2927137.211 2544285.483 1682338.823 4278761.284 1813199.573 1719912.152 1572179.318 2004402.882 3979795.73 2290565.829 1498851.912 1744817.662 3504196.259 3552886.744 2854304.902 1018530.224 6521209.733 2549791.932 3472082.383 5693597.364 2285292.097 2873480.531 1575398.042 4478645.167 2131906.408 4863749.928 1702634.146 3293546.103 1372763.851 1527420.624 1495725.386 945362.8704 1473926.062 2202610.953 2208838.998 1992388.938 3346654.539 3816226.197 3732375.169 2862945.739 2532617.293 4003844.958 1903428.066 2227766.712 1464411.272 3439967.84 1317366.831 2557592.159 1283978.036 1200407.934 897067.3485 986463.3635 2563937.576 717194.9674 2013819.429 4010413.141 637562.9488 1586783.302 3779743.823 858698.185 4317094.245 3355182.114 3106668.529 5111811.244 3557553.968 2202476.081 3105203.428 1676690.695 1399288.956 2978698.915 1631035.94 1150616.422 2585069.23 2731996.539 1912974.842 1728094.988 1353736.125 1211276.44 3510692.998 1025840.268 5139644.979 1771660.574 3451065.346 3555702.624 3420217.565 1682213.533 1878535.836 4167375.615 1857334.593 2682832.814 3828266.194 1786973.797 1978002.545 4140212.243 2888504.224 1782254.043 924051.5316 2690058.18 871145.1832 1409295.113 1112236.903 2298742.88 1511974.804 1777343.16 3022148.752 770844.0936 4179716.615 1312781.281 1912467.38 4601873.667 1215693.638 2259951.337 4715072.326 5031401.972 4134375.688 1666594.877 2109164.294 3181776.73 3342129.757 2252643.724 3671322.38 2731756.103 1932537.072 2001210.69 3292669.969 4660706.619 1816066.713 2539295.81 2064476.891 2169557.762 2708742.152 1347295.408 3279753.143 2391620.554 4368931.86 2915167.14 3164239.001 3398822.37 1769516.372 911526.1242 2302232.15 1208581.293 1883202.114 2162184.878 1407391.351 3391353.755 1426136.59 - - - - - 91.5047 190.3 4 91.5239_292.2 3332452.318 0 0 0 2700484.637 1995604.486 4756191.312 3177413.338 2293613.034 2598222.076 2718536.687 3422806.895 3407388.332 3191644.616 3997874.154 3304141.22 4349177.905 0 3860317.638 4264064.032 4762773.606 3778529.809 4532130.428 4202027.834 4521966.338 4374475.844 4389039.79 4427893.859 4724758.486 4997301.019 4882883.901 0 4153006.509 4195386.35 4474872.491 4502813.097 4310651.122 4440922.342 4021664.168 3740667.412 3912914.429 3959512.597 4431452.707 0 4694700.961 4183159.624 1581273.023 2156650.793 3325236.499 3732300.523 5745262.508 5524322.255 5826529.371 2547827.809 3614473.509 3773341.183 2419988.454 3785715.947 3723272.255 5147146.245 3963869.314 4170623.32 5062833.263 3465345.445 4199660.33 4020166.471 5060116.663 5057236.923 2230254.854 3655364.976 2061032.618 3390942.187 2253975.975 3674524.142 952802.2906 937250.6461 3464225.38 3476851.455 1146128.966 1192415.775 3809597.469 3822866.641 1162450.982 1037202.696 3377619.714 2402305.523 1090437.047 2237398.414 2233750.294 1168190.537 4781793.809 1055713.783 1157826.261 2283100.408 2225238.348 5247949.116 3560783.112 4210417.834 9323147.171 8737910.077 2162521.169 6076719.038 2539649.495 2165385.006 2035342.604 3873261.876 2222464.661 2255657.892 2313141.922 2092092.293 3934073.467 2300697.56 2250002.411 2537622.309 2179469.896 2300233.394 2551631.904 1998534.808 2364037.707 2258652.387 4267515.649 2261491.865 2176941.782 4254888.809 1685565.122 2205869.374 2350808.072 2207322.553 2391731.804 2332228.118 2586887.753 2056476.803 1992827.507 2274191.784 2266490.072 2608953.386 2323217.173 2247157.619 2292215.889 2345607.014 2391298.198 2325612.857 3981650.106 3747140.974 1741940.997 3443671.976 8265195.263 7807320.483 4122252.034 2083418.417 3490431.465 2046495.579 2059603.223 2173217.977 2208739.546 1956700.116 2413732.678 2503733.46 2330193.756 2231133.44 2315070.708 2062213.188 1513889.202 6555518.653 5387824.811 2127528.788 2169380.194 2054177.063 1993444.494 2297646.811 2598489.36 2433764.264 2687024.227 2436076.949 2261736.456 2089272.97 2277353.909 2309334.975 2117113.966 2024850.121 2210617.92 2287476.914 2503986.126 2356516.484 2677370.133 2449417.683 2130566.236 3383695.583 5937914.724 6525320.813 2288333.245 - - - - - 91.5239 292.2 4 91.526_165.4 1089685.7 0 3662088.265 3086868.946 2276725.014 3256931.165 2089242.133 2927819.789 2423548.391 2289739.582 2449022.639 2264929.462 2670666.859 2140346.997 1988543.526 1389181.691 2513262.603 2458471.589 1890372.212 2524276.099 2232400.209 1793847.319 2971588.402 2146019.234 1814931.761 1973910.987 2509994.085 2561013.163 1839782.928 1886960.139 1884044.316 2014344.409 2449510.202 2234210.165 2251623.442 2009774.781 2629050.473 2605644.188 2067974.827 1849690.774 1791737.875 1587437.001 1868424.924 1612558.336 2082247.721 2212938.732 5195478.055 4950354.143 5470181.518 4768027.444 5177976.377 4126299.22 2521205.9 2539228.415 2279829.041 2180922.274 2468181.647 2547989.246 1906225.834 2500664.034 2081126.216 2096331.885 2289422.953 3109100.325 1298969.703 3471903.87 2843926.736 2743395.392 2626431.378 2477438.762 2467156.633 2286122.847 2435731.705 2518324.162 2325052.586 2287549.321 2038464.064 2097504.048 2475086.668 1807995.402 2455098.209 2197270.402 2323103.094 2308400.564 2107649.539 2449688.895 1832618.13 2280064.845 2187349.747 1831750.318 2244607.952 1690259.543 1830715.251 1840029.489 4150399.159 4248837.061 3320273.087 4164561.851 4771960.463 4582579.623 1458644.151 2104216.475 1938297.866 2278210.766 2288721.925 2137140.524 2037909.289 2600255.782 2035152.305 2060302.456 1679158.061 2186377.186 1966825.829 2137163.207 2168770.65 2359509.026 1801446.19 2324323.568 1984659.196 1732851.955 1969737.157 2232546.202 2068744.027 2569319.957 4105973.829 1802068.497 1432856.9 2040308.769 2759677.651 3925982.812 1680629.998 1978793.145 3774175.566 2569992.068 2754304.711 2484463.9 2095756.659 2075335.444 2090226.417 2308146.562 1787629.707 1579371.583 4460647.027 2948531.355 4367196.042 4357212.202 5259850.951 4702488.681 2511283.817 2517874.373 2020600.03 2237577.528 2251904.752 2268932.221 2380675.612 2261328.244 2099012.058 2081942.708 2349954.514 1981589.941 2294287.245 2089775.576 2334906.617 1249467.632 648289.4001 1891156.596 2377264.645 2524816.973 2292656.814 1752898.386 2114171.913 1885866.403 1345257.515 2001307.704 2105506.828 3013082.067 2225546.673 1769087.834 3024961.157 2309947.176 2308230.497 2322398.907 1956598.986 1383432.07 1992520.296 1993970.766 1875321.265 4680193.825 4408706.364 4074423.268 2526456.112 C06050;C15770 2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate;5-Formyl-3-hydroxy-2-methylpyridine-4-carboxylate;DIBOA;24-Dihydroxy-14-benzoxazin-3-one;24-Dihydroxy-2H-14-benzoxazin-3(4H)-one M+2H;M+2H Multiple InChIKey=JTWNWNJMNSJYDL-UHFFFAOYSA-N;InChIKey=COVOPZQGJGUPEY-UHFFFAOYNA-N 91.526 165.4 4;4 91.5286_279.2 922989.8002 3155966.518 636421.4044 2849046.278 0 2052045.05 1924768.965 784318.3425 1166166.457 847612.39 675159.9178 851874.5151 2667628.422 0 1240699.158 2512933.319 1699441.596 3085738.083 2244242.092 751115.8303 744545.5527 1099346.144 1521336.506 727334.8577 0 914297.2446 973081.6739 1015804.519 1116727.945 1742378.324 1381507.789 748660.7606 2029625.034 2286281.913 709862.4109 959073.8747 1280844.587 690048.2014 931872.5588 1013242.508 479786.3331 847941.6168 1233546.686 651927.1474 803254.3591 1256810.011 2741068.665 1397716.672 895467.1509 2612447.722 1940584.691 2360158.525 1779087.439 1117891.327 1100000.016 1577283.582 1272774.59 1327428.364 820593.5344 1607265.856 945424.8486 1020628.909 984509.7196 1913305.604 2023354.342 1273796.097 5659513.062 1588262.53 1082090.65 1014017.929 1280218.655 960655.7958 0 895772.5951 1360248.082 1327592.25 1051091.729 2089218.773 0 1281595.016 1132625.293 520518.4823 1213790.809 1524088.806 1341269.756 1813706.196 1196546.707 1463655.748 1003482.028 1759529.495 1796480.149 1055016.651 1265373.348 1269457.989 1298575.234 1053189.373 960240.2948 1603972.148 0 0 1332958.917 885452.1585 488603.7847 1436809.587 1818983.951 1651180.006 1507954.064 324501.2478 1399974.761 1125410.65 1438166.528 1914175.581 798719.2272 1525950.251 1118639.037 2804888.484 1770460.603 1693813.462 1497418.869 1780218.794 1535374.298 0 1928621.98 2124435.183 813591.0332 1586622.799 1470529.486 681248.2486 651182.4904 1417021.235 1552759.643 2149543.673 2233648.532 1337484.597 1777561.634 2391375.048 1375965.422 1557044.986 1713184.042 1022426.793 1900236.763 1679269.256 0 0 1162962.852 1196055.661 1062395.737 832431.1936 565517.2405 485867.982 1359179.303 1427058.966 1581218.57 1140085.723 1557236.708 970004.9648 1278148.876 2419933.837 1050473.26 1280346.397 1160895.864 993132.8919 1028077.93 3214313.731 2717732.005 916494.5537 1015476.68 1038511.993 974751.6743 1250885.497 1276555.902 1271480.611 1671425.915 1043942.709 1247399.96 2824072.309 963869.3019 1177115.533 4781731.313 1446999.602 1190245.895 1288098.658 985537.1367 1206062.622 1343952.894 1598646.258 1112732.951 1037606.247 1154822.481 1333937.879 1185304.023 - - - - - 91.5286 279.2 4 91.5424_122.4 0 0 13550953.96 14314528.74 76062952.91 77303424.72 32037659.76 52189383.07 60265794.08 79637452.35 73151787.41 71093494.98 73139106.22 82656740.42 55804966.2 109329410.1 78062491.45 42273227.97 64436235.4 48560243.08 64097731.49 98380989.9 42666914.82 44615199.18 79531856.69 77421007.21 52413767.66 74663704.83 82684914.86 91556362.37 77532533.5 59053612.61 77528327.41 55374880.99 65501910.08 76334943.47 61313191.4 62181498.53 39260449.23 49085348.47 47891567.86 89472495.25 101166832.9 83555070.73 91193391.2 77474075.66 15999408.09 15080021.88 16540798 14149708.95 14453032.15 14290340.18 30447538.65 31980655.01 87019187.96 52174145.26 56859115.33 67450203.25 62656817.05 67847782.58 36855646.32 50606096.82 88576459.61 63564069.64 76158467.66 43113950.82 52273503.09 65794606.09 68857719.96 58809006.21 53140295.67 70207429.92 20793197.82 18537058.91 56252571.48 93693980.44 75334635.37 44399468.38 72151509.92 98789887.83 63217098.31 70000769.46 104332239.9 103302042.1 60640588.76 88420994.66 75368831.12 56315186.45 54024917.19 96405748.76 52594380.32 59183145.24 73406530.31 77235813.83 12636063.27 11052523.48 8723121.107 16626006.24 17165961.07 16575744.36 22100869.22 21474910.3 84274015.8 45054888.46 70446947.91 54741986.65 60850602.57 59936743.77 73794342.94 69459986.51 79253991.25 41782299.17 123044952.8 82912844.26 39427773.41 63089704.97 57641723.36 67377383.01 67660807.87 67020536.62 19614932.06 19273360.57 62475799.64 54526472.38 72120692.53 81489943.38 59994507.38 74516596.16 106144831.9 101751614.1 102764893.5 69670660.13 73029243.47 51249660.97 77471682.9 51565784.33 31965369.54 54389068.55 64742161.03 64568511.89 41748960.11 66041584.69 17350301.6 17024978.01 18298668.59 22363800.23 22845342.54 22464235.81 20207348.24 21461439.76 71461307.59 35559957.84 35285418.12 35059335.93 66097230.91 85022501.67 76861400.3 97571449.59 28851487.6 76020437.66 69519058.02 71968140.32 67792901.64 81975082.89 75915144.27 72266530.57 61313581 23665143.82 20241832.25 98906738.68 109606797.8 95812270.81 40964924.46 79022219.91 85529880.4 67592567.87 85222279.71 67452536.94 49380982.26 68258551.58 79981678.01 67664368.13 67143628.18 55647727.24 68993086.14 62468200.87 52981689.68 22306262.59 20947434.53 21357770.89 18130578.65 - - - - - 91.5424 122.4 4 91.5424_264 3116761.718 0 0 267841.8177 7973349.458 6819810.905 2864868.9 6430531.453 6973680.739 6844871.623 5782198.68 6043053.074 4809250.989 5739852.239 7240079.64 9224864.769 7041597.426 2108049.918 6129067.392 5770128.147 5118190.098 7740434.65 3985327.75 2030055.106 6598846.72 6652975.911 5407219.032 5500279.505 6769235.899 3953080.809 3590939.462 4707532.71 6187596.737 4549023.252 4218261.327 7789643.384 2212474.848 5685298.326 2291633.823 4716526.263 5983286.056 5327878.976 5237876.019 6324281.467 4957179.225 3266852.146 0 0 0 723785.9347 664529.4538 946673.8378 2733782.829 4155538.825 4900383.192 4411000.019 5581691.246 6740787.114 3701961.212 8699727.458 5423729.535 4583347.156 10042150.15 4134486.6 5305054.125 2818590.335 4462583.372 3622923.659 3605412.605 2901870.751 5535730.683 5217153.338 2656864.576 2438767.312 3667294.571 7174066.094 3648263.536 5409813.327 7128660.061 6328059.148 5023251.345 4344719.495 5585908.516 6695907.883 4208765.861 3158418.255 5800442.926 3934673.178 7108545.56 6535536.456 4122945.983 2836643.833 8986263.647 5866017.136 0 0 0 1605801.69 1396541.495 1678198.869 1917327.564 2183560.396 4498432.35 3815556.56 3672990.734 4290219.763 4237705.66 0 4313262.19 4013760.767 4661396.149 3873004.614 13663146.22 3894881.359 5066005.107 3839402.001 3395302.704 4386785.02 3292309.116 7240467.784 2399344.226 1926483.533 3609573.424 5586072.816 3185710.874 6766569.032 3785820.64 4177172.623 4328652.577 4865609.093 11725174.21 4079224.45 3300109.346 3135425.669 4012791.753 3166090.389 4431744.407 3271026.414 8347039.021 5260695.373 9118933.064 3172634.958 1276110.782 1449999.824 1480013.024 1697617.394 1626261.7 1516852.249 1727552.659 1998799.316 2755056.821 2320237.915 2447165.054 2431081.35 4280440.307 4966142.8 4975495.793 7428369.632 4162351.748 3081429.983 7313579.189 4950046.141 7937753.383 4433816.919 3888701.667 7003349.69 4532674.187 1864263.971 1545146.366 7954226.537 5857547.168 5787544.517 1592851.308 6572925.253 10607229.57 7038727.625 10327405.15 5085255.371 4488265.183 6904816.638 9527085.56 3013685.616 3123832.236 4482889.236 6182937.132 3891076.43 3649984.238 1657226.25 1543422.444 1497747.297 1687142.253 - - - - - 91.5424 264 4 91.9664_52 1036970.905 3773589.754 3118043.369 3966914.441 1148979.83 1127026.743 1744067.547 1835404.741 1616365.259 1468147.02 1455757.601 1463895.838 1506622.382 1648415.966 1635480.039 1352863.731 1725074.07 1843949.241 1720222.965 1659666.614 1404059.651 1297249.783 1376338.016 1581864.632 1544646.577 1110821.136 1620498.115 1677098.033 1352242.313 1624899.118 1584001.289 1568607.994 1431043.459 1383488.156 1590346.564 1398815.052 1237114.592 1507028.645 1677449.176 1623840.579 1424341.72 1266124.394 1171822.907 1424088.045 1020867.449 1118101.092 7017379.267 6366886.374 4529812.27 1723334.161 1262956.893 2440908.892 1539519.271 1255622.05 2099848.851 2087085.875 2011365.131 2312524.439 2070972.899 1704131.952 2088138.379 2258999.259 1987310.797 2009049.113 2154053.182 2024335.848 1909990.596 1690402.909 2105223.959 1826651 2077634.401 1958471.89 1148379.204 1191235.52 1653334.276 1413671.288 2431888.88 1536119.878 1689132.495 1732785.635 1646494.088 2019018.123 1121254.52 1049244.78 1789007.085 1406000.137 2091606.776 1846363.118 1736599.056 1110664.105 2269662.311 1807964.51 771587.0425 928165.3895 1128937.293 959675.1439 9459925.315 2532281.14 3368555.246 7408604.708 1491871.693 1521388.74 1770364.336 2001205.342 1720585.541 1958761.206 2003154.53 1762033.228 1572634.555 1036303.531 1841475.369 2064586.081 1476147.05 1857599.663 1947379.194 1686971.63 1980721.468 2126416.391 1823091.444 2108724.272 1364177.993 1487339.495 1638272.25 1505115.47 1552565.496 1680488.46 2039766.712 1650805.487 905583.0136 1244912.638 1524923.15 1976941.737 1379031.523 1721314.815 1095113.714 1912544.921 1787038.149 1779247.193 1328966.372 1656616.477 1332062.326 1586691.014 1545114.423 4034774.033 1228113.042 1664989.783 5919544.025 3034544.029 1390128.826 1340696.332 1834583.501 1930518.28 2037168.076 1872115.985 1990877.047 1731512.94 2040263.769 1484784.72 1811443.072 1858444.549 1582931.044 1409806.993 1107922.397 1495214.54 6904740.248 1726774.532 1924880.075 1442548.254 1433558.892 1448204.456 1560164.618 1917989.978 1745666.354 1704519.816 1734190.423 481101.5829 2148242.526 2054399.187 1423456.129 1669138.237 1657586.019 2191349.056 1818617.192 1452464.799 1283322.544 1403922.321 1405610.418 1685676.895 1592203.647 1560259.684 1032390.316 - - - - - 91.9664 52 4 91.98_65.2 12533787.92 8765199.136 8005817.4 7329991.993 10766559.8 10560573.13 9669835.048 8892598.504 9200017.793 10264752.07 9910390.719 9956469.852 8821286.051 9709375.563 8433991.285 10203613.01 9143547.663 9239832.566 9281125.72 9707202.354 9506401.685 11139839.06 8382674.784 10933354 10468702.2 10661695.69 9396811.052 8708206.328 8778218.468 8494488.747 8733624.564 9147361.13 9706654.46 10254290.41 9716817.271 8487699.219 8966138.957 10101511.1 9631330.861 9587928.004 10321552.49 10267855.77 10092818.26 10244147.21 10379788.03 9758958.415 7083482.644 6897038.044 7488588.634 8122750.251 7936952.17 7814895.296 9700489.913 10010245.75 9741426.508 9608767.752 9547266.005 9279307.989 9601263.236 9448669.964 10512445.95 10873275.43 11522297.14 11386678.24 11447767.65 10133979.23 9122542.81 10201629.52 9125740.187 9933906.752 8849087.154 10240187.77 8793248.847 8987534.947 9799823.248 10068260.39 9144281.187 8380666.914 9280936.748 8979737.374 9461643.547 9481096.944 10140228.45 10140171.3 9033168.427 8546879.026 9215352.804 9637322.194 9890155.216 10645816.75 9020337.053 9002957.648 9936192.729 9188410.175 6552012.723 6859211.125 7505301.934 7419512.218 7218463.138 7681924.411 9146299.437 9642558.773 9940500.493 9316986.39 9813678.966 10390069.61 10260773.83 10484121.15 9807268.37 8285975.69 10366981.91 8264440.746 10650916.15 9235322.803 8618091.828 9175490.069 9925117.036 10168846.77 9690712.978 10031369.12 9480442.17 8788681.662 10326155.62 10139864.03 9842207.977 10379287.16 10303325.5 9696161.491 10286657.12 8777511.109 10276735.45 9210646.675 9059628.544 8814509.558 10281363.01 9983294.578 9212480.93 9180314.898 10499355.52 9748506.219 9596221.371 9064635.471 7286559.311 6975892.759 6396627.625 7935807.961 8491943.128 7844219.835 8762197.422 9100836.28 10347348.8 9118351.094 9493890.177 8976185.317 9676950.679 9945930.439 8528049.455 9316161.553 8372473.984 8915359.776 10693167.37 11055620.28 10409713.4 10311642.63 9389484.574 10145351.78 9240248.745 8741074.797 8692236.283 9709507.872 9617734.417 9326243.994 8629267.923 9598206.322 10263388 10763187.83 10028234.83 9562210.294 7668742.727 9839292.239 10056787.59 9691316.513 9875000.334 9428236.48 10167192.63 9402719.842 10141024.46 7958260.91 8332730.348 7985778.005 9755030.355 - - - - - 91.98 65.2 4 92.0064_110.7 490086.9775 247517.9509 2027970.498 0 911098.5421 0 198367.5868 171294.2443 0 312923.1651 154540.2351 0 0 0 284987.4852 0 0 359260.8394 244074.6821 394035.7592 4639974.813 0 1790407.083 0 2432008.626 0 275453.7997 0 0 0 0 128429.9065 0 981749.2344 1432875.042 0 0 2126736.095 185769.5205 402222.4752 0 0 0 0 0 0 0 0 0 329768.8 0 0 409799.1677 463298.3755 1262245.925 484807.1698 525904.9639 382064.5326 761208.7781 3513448.841 554216.9419 317093.8692 1260991.812 928152.5346 404881.0343 573142.1083 266632.9191 213098.228 304835.128 636567.0303 462210.2209 249602.4131 329106.4451 338210.8687 738454.3722 0 186962.5591 295245.7659 0 0 0 530432.7809 0 0 220210.0425 0 2698634.343 365804.3099 401796.2048 0 455431.432 653105.9448 0 0 966124.102 1793311.184 286524.2662 641091.7068 804934.1004 744414.5807 290130.4701 300007.7376 0 247360.6249 0 0 1122286.359 222636.5469 0 0 0 1995817.618 0 0 0 0 1166954.183 0 0 1088491.349 287371.5601 307420.7435 600200.1004 0 0 0 0 0 0 0 0 0 0 221938.3459 448450.4218 736759.7898 0 0 0 243752.7233 0 0 269801.2745 0 0 0 0 0 218297.8374 262711.0168 0 1709559.848 139558.4995 479765.6661 0 0 0 0 0 0 0 0 0 0 0 0 2194876.909 268859.359 238872.8581 0 0 0 349211.8301 0 0 0 0 585008.1247 0 0 0 0 0 0 0 0 0 1319467.03 243913.4057 0 206085.102 - - - - - 92.0064 110.7 4 92.024_285.8 716564.3546 2099342.006 0 444230.9753 1053026.131 876601.8336 883557.2317 1180318.393 651356.3751 915871.6625 779166.1788 813249.6241 783643.3113 497581.4968 1051890.083 1163188.668 868397.9539 514274.203 899088.7106 741091.2324 1311618.361 1141870.996 958991.6409 713722.8626 1123689.735 819861.4904 787922.5016 1008132.152 1232017.444 801061.9716 864212.4995 952358.8336 580797.4757 1028296.076 1019574.904 564887.8127 1009100.673 629041.7626 592808.127 997063.5957 922828.8057 1237585.252 1002496.534 657545.433 921003.2007 685081.0814 433118.1687 906938.3386 991778.4903 1021852.137 518279.0602 786802.3965 549099.5065 832654.3269 1084423.883 931399.8144 883335.4783 565110.4204 1066412.247 1037429.022 986935.8575 1145520.561 577964.6475 978039.2379 1393075.014 1098369.898 546830.6256 1163800.75 1084821.579 1242070.23 659098.1693 945408.8209 685538.0366 943680.9961 807698.6118 878597.8813 856152.7451 1010132.548 1180860.997 412928.345 1216622.43 1218048.132 785589.5622 706548.7819 881811.4381 1020954.853 1133177.77 880159.0451 899553.3362 532636.3962 1069071.32 1071901.004 924956.1137 928819.7275 888446.6805 949776.7622 919406.9326 1044536.071 925878.1821 729588.4793 962565.7729 495955.4218 592451.397 1403292.287 790996.2086 1139546.68 583650.8885 1190357.77 933348.8037 615315.3545 1322266.335 775883.2313 378987.5261 635091.1593 702004.7045 1281298.398 1067375.167 663312.9126 722418.8703 660329.5597 810600.6618 411334.3385 1251012.394 1223292.456 1104189.359 855160.8619 1056283.979 526217.1382 643414.7138 940496.9937 831243.9338 889485.4842 1138432.895 966204.3159 1066851.55 810842.3899 1184312.273 1383228.474 665122.0484 1077520.097 805551.5283 705663.5191 1049157.208 1074046.403 735223.9564 1071791.982 995171.1202 1075557.92 758963.5969 485131.9803 993967.509 756904.972 413181.3161 1054013.513 761422.0037 747579.3122 832677.0241 624418.9491 754870.7761 761777.193 738045.8124 619132.2112 1083097.939 1156095.171 1746250.84 1055197.348 741478.2756 1197795.411 655531.7542 740374.7069 843593.2808 771976.8668 1020535.364 744201.5234 912567.4892 1152440.52 708113.7405 1083241.798 1039520.158 917287.7077 650937.5581 858833.0763 718151.33 904440.0119 848566.7075 944925.0081 935601.2872 940414.9562 1132974.902 1184706.528 447658.7262 C11006;C11008;C14306;C19410;C19788 24-Dinitrotoluene;24-DNT;26-Dinitrotoluene;26-DNT;Nitrofurylacrylamide;Z-Furan;35-Dinitrotoluene;5-Nitroanthranilate;2-Amino-5-nitrobenzoate M+2H;M+2H;M+2H;M+2H;M+2H Multiple NA;NA;NA;NA;NA 92.024 285.8 4;4;4;4;4 92.0286_45 0 0 0 0 357284.0162 229914.6684 989205.8068 0 0 102870.5099 0 0 0 2041190.428 0 0 0 1539109.707 0 1076406.164 0 0 1063151.625 0 237975.5347 302928.9802 0 0 0 0 0 0 0 0 0 0 0 1209409.154 84461.13694 1262962.15 2440434.612 2826567.105 417339.9295 0 197720.8136 171329.6685 0 0 0 0 0 376448.3718 287824.7267 313445.8741 0 0 1669604.217 0 0 3056162.267 2535471.375 193729.9964 275702.1908 1170073.359 1376895.141 186721.5992 0 333830.6088 0 1075234.571 187357.9264 248377.2881 257682.4961 343975.5748 0 1399444.717 916251.5238 0 0 0 0 2610484.548 0 0 203855.5709 0 0 612247.8193 344137.1703 1229093.785 149463.0615 215079.4563 420830.7577 385341.8703 0 2218484.907 0 0 0 0 380355.6654 400534.4485 0 207520.9288 0 446053.0034 0 0 4611390.604 0 0 0 0 1044433.34 0 166688.2571 0 0 0 0 324392.056 206998.0946 369064.3367 163732.9599 0 0 0 0 0 0 1009827.192 1467349.02 0 2253923.256 0 0 297217.7612 1404581.54 919186.4474 374831.7454 408803.8537 423205.2948 0 0 0 0 0 0 315345.3423 256256.6657 1008984.2 242582.4762 232382.8011 757864.4455 246426.9713 1103320.443 0 0 0 0 1457551.163 1514625.026 0 0 0 0 1070263.425 303106.0739 252548.884 0 3162356.32 0 725812.5554 791019.7268 367887.1552 0 272406.5073 382564.1946 0 0 269867.0557 0 1476444.957 0 729583.567 489894.7625 354609.4346 0 0 0 0 C16355;C16359 7-Methyluric acid;1-Methyluric acid M+2H;M+2H Multiple InChIKey=YHNNPKUFPWLTOP-UHFFFAOYSA-N;InChIKey=QFDRTQONISXGJA-UHFFFAOYSA-N 92.0286 45 4;4 92.0369_119.3 3339687.189 3475978.688 3104845.109 4854311.273 4123591.832 3413323.517 6065837.464 6728061.7 6175860.641 4399051.372 4371328.269 5092584.896 4574572.141 2842398.247 1804513.745 2242689.674 3017669.719 4518261.652 5638329.008 6670393.837 5578309.612 4415462.023 6652103.832 2596280.586 4537064.284 3533154.837 4245402.115 1533339.299 1377566.068 2085734.348 2419127.007 4819652.441 4378781.027 5271181.423 4804381.236 4236724.062 5017074.44 5036141.228 3541669.994 4877029.183 3083718.185 1852939.748 1911471.344 1794667.629 1840338.437 3715027.166 5707745.73 310565.319 1436254.506 6845291.599 8237806.374 8046884.873 5042518.47 3069382.534 3179122.311 2157955.317 3885852.86 5433000.693 4734373.864 6073309.278 4655474.715 6264654.312 6805823.921 3321139.136 4853086.942 5624796.035 3013786.22 5125492.603 3801992.411 3503738.153 5121178.165 5561100.869 4629579.566 2448177.357 3251230.327 2932009.055 1904684.402 1896546.909 1068306.808 918988.9058 1394492.034 1889508.106 2010863.093 3292812.628 3899963.325 4219258.229 4521820.841 4787658.394 3651897.424 4096367.022 5110554.241 3758705.938 3113006.739 1834260.781 1482100.993 3223757.274 3333874.944 6565161.757 4130715.024 4374186.465 9745827.02 6028851.825 4637825.251 6182715.019 5489613.348 5462105.828 4447341.873 3090830.143 2787522.757 1580567.721 1603742.362 1759853.656 1126470.774 1210640.906 2389144.957 2258954.127 4311373.095 4837545.82 5093087.564 5241251.173 4415659.365 7238732.301 4873048.742 5218271.665 3969033.715 4054923.576 3654961.049 2329725.657 1439636.053 2590268.31 2175591.682 3843817.415 4230978.764 3025539.79 3801048.414 4789161.029 4767582.365 3568128.111 4054757.539 3655212.045 2630298.08 1801281.555 1657592.035 1165685.099 1632594.087 3025554.881 4169014.342 3560965.56 6599287.198 5204230.282 4505925.158 4829150.433 6205938.508 3036010.78 3644726.912 2153208.26 1400479.217 2394162.042 2565089.381 3808417.417 3824033.164 4363259.732 3260182.053 4766331.733 3443034.432 4231895.192 4825934.895 5590220.481 2954746.924 1459158.049 1675090.581 2156999.907 2785961.808 3588392.624 3732303.272 3766837.137 4222208.026 4815856.751 9938651.085 4398575.994 3455058.649 2081288.64 2257883.173 1708786.952 2176270.214 2210772.784 2796396.548 4904332.315 5417087.004 3345855.978 6142825.363 C03672;C03964;C04044;C05582;C05583;C08733;C10447;C10680;C12622 3-(4-Hydroxyphenyl)lactate;4-Hydroxyphenyllactate;p-Hydroxyphenyllactate;2-Hydroxy-3-(4-hydroxyphenyl)propanoate;(R)-3-(4-Hydroxyphenyl)lactate;3-(23-Dihydroxyphenyl)propanoate;23-Dihydroxyphenylpropanoate;Homovanillate;Homovanillic acid;3-Methoxy-4-hydroxyphenylacetate;3-Methoxy-4-hydroxyphenylglycolaldehyde;Ammeline;2-Hydroxy-46-diamino-135-triazine;34-Dihydroxyphenylpropanoate;Dihydrocaffeic acid;34-Dihydroxyphenylpropionic acid;3-(34-Dihydroxyphenyl)propanoate;26-Dihydroxy-4-methoxyacetophenone;4-O-Methylphloracetophenone;cis-3-(3-Carboxyethenyl)-35-cyclohexadiene-12-diol;(2E)-3-(cis-56-Dihydroxycyclohexa-13-dien-1-yl)prop-2-enoate M+2H;M+2H;M+2H;M+2H;M+2H;M+H-2H2O;M+2H;M+2H;M+2H Multiple InChIKey=JVGVDSSUAVXRDY-UHFFFAOYSA-N;NA;NA;InChIKey=QRMZSPFSDQBLIX-UHFFFAOYSA-N;InChIKey=VISAJVAPYPFKCL-UHFFFAOYSA-N;NA;InChIKey=DZAUWHJDUNRCTF-UHFFFAOYSA-N;InChIKey=GKSGTWUNURZTKD-UHFFFAOYSA-N;NA 92.0369 119.3 4;4;4;4;4;4;4;4;4 92.0369_12.7 1490226.368 1480245.518 1252522.862 1361266.278 2392845.678 2348755.04 1214576.864 1316760.566 1390441.844 1655724.815 1574908.392 1183688.409 1405427.814 1259005.491 822137.4402 945277.473 979513.3304 1010584.314 1174464.231 1337055.099 1636778.37 1335265.125 1307154.314 1305644.579 1281188.738 1241668.037 994590.3075 748578.364 488087.5622 673698.0123 760567.8104 1366859.72 1339425.66 1518028.581 1204534.397 1551462.134 1699646.33 1340137.473 1253808.818 1426447.566 828707.9817 733393.3645 664580.4385 900729.9956 1228138.434 1349202.067 1320139.937 1153765.195 1501972.7 1645292.988 1431970.822 1532882.569 1333252.121 1198208.395 788729.5729 641751.0482 991509.42 1288112.061 1622464.246 1631606.075 1844141.693 1811718.175 1778157.285 1668779.724 1640694.24 1596306.287 1529225.356 1471939.443 1524526.087 1544850.608 1529531.326 1538602.67 1477439.278 1245977.227 1281021.106 1044432.87 802847.4056 471617.3876 306996.3778 437433.3457 421228.9957 684446.1584 626537.0931 1340781.205 1320081.832 1803469.022 1542209.822 1400909.748 1379984.502 1533292.664 1420864.222 1229424.056 1185364.099 1144771.926 421156.1078 1192244.801 1114678.82 1525392.014 1303072.487 1451751.002 1337689.342 1445611.516 1366359.55 1377591.901 1468217.209 1330428.635 1533294.645 1002973.575 886809.3462 759485.5009 758425.0781 743876.8081 624793.8991 612199.3733 836539.4112 1049685.89 1185052.238 1844749.368 1828641.982 1766041.974 1439371.694 1362406.929 1532140.6 1460924.797 1603025.558 1428739.118 1140206.014 848307.0087 677045.5529 1036008.562 1069745.897 1326093.695 2249325.478 1470343.276 1862889.201 1423635.81 1563997.671 1560419.164 1555429.246 1264190.814 1097246.021 722269.9938 545016.0114 522599.4265 645859.1257 1054611.071 1196176.447 1272586.86 1212492.049 964245.5026 1247024.856 1340187.636 1419701.771 1281050.986 1266234.443 1061897.732 637981.673 916780.4625 965354.5264 1242444.153 1579350.049 2080860.976 1485817.103 1457503.145 1505871.152 1697543.135 1396060.137 1312789.524 959138.989 827437.4483 829291.5859 755524.2108 852555.6961 1241229.526 1446487.234 1593849.412 1507540.207 1352942.882 2583686.248 1416991.764 1384250.174 964953.0848 812053.147 614388.2409 809283.5312 876951.6435 1225803.645 1197313.068 1301433.989 1416136.999 1509139.35 C03672;C03964;C04044;C05582;C05583;C08733;C10447;C10680;C12622 3-(4-Hydroxyphenyl)lactate;4-Hydroxyphenyllactate;p-Hydroxyphenyllactate;2-Hydroxy-3-(4-hydroxyphenyl)propanoate;(R)-3-(4-Hydroxyphenyl)lactate;3-(23-Dihydroxyphenyl)propanoate;23-Dihydroxyphenylpropanoate;Homovanillate;Homovanillic acid;3-Methoxy-4-hydroxyphenylacetate;3-Methoxy-4-hydroxyphenylglycolaldehyde;Ammeline;2-Hydroxy-46-diamino-135-triazine;34-Dihydroxyphenylpropanoate;Dihydrocaffeic acid;34-Dihydroxyphenylpropionic acid;3-(34-Dihydroxyphenyl)propanoate;26-Dihydroxy-4-methoxyacetophenone;4-O-Methylphloracetophenone;cis-3-(3-Carboxyethenyl)-35-cyclohexadiene-12-diol;(2E)-3-(cis-56-Dihydroxycyclohexa-13-dien-1-yl)prop-2-enoate M+2H;M+2H;M+2H;M+2H;M+2H;M+H-2H2O;M+2H;M+2H;M+2H Multiple InChIKey=JVGVDSSUAVXRDY-UHFFFAOYSA-N;NA;NA;InChIKey=QRMZSPFSDQBLIX-UHFFFAOYSA-N;InChIKey=VISAJVAPYPFKCL-UHFFFAOYSA-N;NA;InChIKey=DZAUWHJDUNRCTF-UHFFFAOYSA-N;InChIKey=GKSGTWUNURZTKD-UHFFFAOYSA-N;NA 92.0369 12.7 4;4;4;4;4;4;4;4;4 92.04_120.2 0 4148013.789 0 160625.109 69952057.5 69714317.93 8528186.295 32527518.77 125417266.2 98330863.35 79730756.82 61644672.44 105329417.1 74749265.39 51091275.54 114269630 78099354.57 35881169.38 68394667.54 29889041.58 104786626 108470815.5 26627247.89 27489830.2 78861497.77 76397285.02 102919619 113884955.4 88790881.99 87983438.83 84480394.26 62137047.91 130274576.8 111114609.8 102896510.1 194032010.2 79098115.07 70905028.87 41342331.82 50531231.01 42671664.84 129408907.2 146663182.5 128655912.4 124323983.8 102762331.1 11971063.88 8218057.981 14851440.38 27666388.63 24458011.59 24168402.72 40859360.36 42388844.53 88637433.44 56948473.51 70172911.45 68224920.01 49239721.06 94055609.09 37886914.66 50485536.65 74341172.47 40395456.51 41546653.33 19850507.92 45424482.19 32771577.8 207299809.3 87167367.79 49116437.93 63953608.65 29317257.33 28793348.63 54357393.36 166442093.8 77877225.92 47484127.63 65644747.09 106630299 74260728 69054170.97 105230899.8 121308401.8 69912165.09 225518240.7 106961047.8 84289074.46 57998563.78 104224842.9 46266870.38 74216278.68 91903961.91 93554294.11 22532844.47 20372576.25 21390228.71 16595562.95 17255406.48 16886684.98 22283616.38 21553969.1 68483341.78 67720298.91 102381617 34479103.55 60979972.3 54695057.85 50917476.39 148529639.2 117435050.6 58840750.49 114921296.6 76147671.29 61273959.01 74542779.79 58067664.63 59265924.06 64299583.85 60766088.87 23852484.25 22481742.59 44799924.9 53833342.73 112644829.2 152508742.5 59948587.96 121884105.4 189246655 188895391.4 136111389.6 105630567.8 164926731.8 76061014.63 143772754.9 66601918.99 60660656.86 69882992.76 72000814.69 69384911.61 66726001.63 68801197.66 23014477.53 20842423.09 22039441.2 13683833.3 12141453.71 12090373.78 14350672.81 13303535.34 86632875.29 19184895.7 38119414.68 28718593.26 103143834.9 103140179 83011432.64 92954992.23 83075297.28 120638255 94156913 127020690.2 101894657.2 94685277.6 56260701.06 108173355.6 64362172 13161358.71 11994839.02 111824365.5 137154726.7 91388727.89 32265020.15 114364387.7 103578846.3 112631969.1 117403746.6 70665010.34 89657373.39 72034768.74 100501891.6 76473581.18 77656995.53 148593188.1 142274102.4 97188626.93 73710942.27 15221759.98 12788774.05 13641997.46 9028227.588 - - - - - 92.04 120.2 4 92.0428_118.8 0 2499654.788 1421537.521 1878766.746 9612344.178 6956807.378 4123097.091 6429788.027 7998921.946 7575376.673 8969266.076 8545227.282 9157958.602 10559669.66 7153168.292 13624775.71 10292162.8 5758663.479 7671311.516 6544069.788 8515193.523 11098232.44 5553389.611 5455926.226 9599992.133 8968837.648 6752176.153 9041297.408 10012500.21 11455749.03 10256169.18 7510001.01 8977021.86 6960510.995 8527057.751 8985870.757 7737916.445 7362514.814 4971970.849 5852735.232 6106683.348 11415081.87 12802849.84 11276245.14 10183995.21 8463105.338 2456504.973 2024727.252 2572395.153 1868944.17 1518463.186 1391535.897 3865776.458 3865711.017 10092306.41 5749311.043 7567601.196 8760704.625 8012246.947 7941628.476 4606126.747 5865487.115 10766674.09 8608308.113 9221247.894 5758316.811 6266448.979 7858613.333 7334421.351 6866061.251 6794723.45 8322737.026 2738192.315 3113044.679 7108567.264 11021186.22 8691110.179 5552970.45 8961874.784 12597046.79 8201485.852 10016002.92 12546251.27 13381766.79 8129671.115 11019977.91 9125001.048 7005658.495 7340346.666 11603838.2 6431618.058 7228680.283 9264904.557 9203501.266 1811217.108 1334447.28 1055091.806 2023797.845 2435125.355 2044859.568 2775965.703 3051951.106 9119462.171 6124936.669 9030734.163 7659111.415 8453838.638 7231366.427 7825351.359 7535627.34 10088285.43 7940884.671 14354188.54 9761758.222 7448185.635 9057076.301 7170919.037 8168709.483 8466051.025 6818490.382 2887976.921 2647760.756 7477700.109 6677415.253 8928090.446 7089760.703 5513738.707 10775933.45 15389809.64 12726644.26 12491829.41 8251890.416 10232204.25 6965965.695 9061050.321 6631604.2 6499955.83 6683435.029 6156777.523 7114775.671 8562839.287 7345676.78 2443911.516 2284021.353 2534634.878 2848346.499 2529526.444 2754881.835 2930891.01 3256645.26 9109367.878 3709488.44 4473403.848 4324777.689 7841959.226 10360682.51 8990960.42 11179618.89 8913682.493 9325706.68 10217441.25 9341996.986 7918466.913 6988641.391 10535453.1 9284824.969 5844840.335 3148088.535 2897027.23 11455300.08 12144140.81 11661421 5845652.951 11146003.27 10504684.18 8032359.381 10047985.05 8669812.694 5876185.918 8659870.088 8477244.883 9177266.979 8887647.227 6930199.088 8546756.336 7380804.097 6541746.552 2577652.209 2165691.078 4014759.458 2887458.218 - - - - - 92.0428 118.8 4 92.0576_21.8 2506086.195 495319.6614 118538.7306 1106921.451 268249.9609 2119165.615 137243.0053 126544.2161 153210.1268 1052148.287 934547.6456 128311.704 1416694.039 908244.8556 124560.3252 662772.612 1722133.591 161471.3612 115963.2278 543588.1763 1158217.711 297341.5753 1219127.664 104410.2041 235528.5611 173925.4316 126144.8306 828872.1556 589766.8506 112560.7483 656444.7823 1062140.745 624755.859 975439.2626 145374.8246 113662.9099 146704.7662 1150079.966 501235.0693 108565.2348 127928.1992 1134673.643 515366.203 145613.7447 292368.5748 100861.7179 1229816.261 70615.79666 2429501.609 1366327.484 2521933.239 1440652.388 398308.877 210581.8352 256829.2269 241171.4769 1297721.022 845637.7638 265585.3856 1536715.094 238923.2963 286055.905 298265.1689 314560.0243 662276.0989 285312.2303 248461.4022 523461.6679 233006.5626 183455.5265 539006.9098 233098.2847 307218.959 292867.7537 276399.3522 336182.0186 253242.8278 261991.0681 223724.1567 391409.5953 800093.1348 237208.6214 230691.735 2165931.494 369330.3104 1627013.497 260688.1527 1025203.521 189700.2161 333481.8264 242938.2816 1086438.563 272833.739 220460.1046 1219465.595 1100506.024 471786.177 252131.611 203875.1229 197736.5795 273921.7123 205706.7177 209586.7441 150142.9127 1058135.018 191237.8332 241836.237 240656.3436 226065.1409 402314.0499 3622859.878 254354.7828 198705.5933 238553.1071 247686.0618 1714859.472 241111.4623 1027936.736 462979.4741 237424.4444 200153.9512 228142.1663 415230.5268 226409.4584 1242841.749 2735990.685 235451.0717 222942.8514 2363399.334 1618474.373 222141.8265 369824.2893 235830.7345 230982.4886 1486260.389 253422.7027 499658.6307 953998.6037 251304.3751 209105.4144 272379.6301 248085.3829 212139.5394 194502.6947 767900.7023 549716.9659 346538.1054 303909.9515 567562.3057 210140.727 323699.0279 321958.4405 371813.5908 274364.1882 310253.871 382897.6571 404904.7905 400342.2264 308569.9442 2771239.965 397471.19 369824.9403 313710.8615 369265.9346 284616.3103 396642.0098 412023.9934 173992.6164 931705.0808 534114.5585 826022.6098 381599.6446 1717162.606 364826.3657 335250.199 1639164.388 357477.7562 331194.8169 513423.0577 1002000.905 337458.5823 2753210.132 415404.9757 418153.708 658361.6831 343465.3018 672747.2685 299547.0817 345950.7695 361933.2178 320063.0727 C18091 Ethylnitronate M+NH4 Unique NA 92.0576 21.8 4 92.5035_108.6 802216.2088 828507.9457 541202.4963 0 915141.6919 761318.0904 744038.7683 800561.5759 619821.4877 452471.4427 582035.3866 741631.7452 443923.7579 473953.5134 0 611897.1448 606945.9166 151044.8331 602354.4591 215218.245 463458.8428 723941.9716 200276.4945 686192.317 1321688.635 1142340.078 337928.7116 658704.5768 786376.2827 496836.8131 802502.774 664845.0821 1257919.105 441330.4361 423341.5835 1017513.533 912661.4633 217430.0533 0 678167.864 851638.7051 608451.792 301981.1958 213534.2048 0 0 0 0 0 0 381394.5338 0 1093377.708 985351.8718 239847.4515 731106.9968 944578.0074 833429.7752 583916.2094 658246.8151 733037.1103 710975.5123 680497.5258 824154.5241 723910.2399 608414.7428 611036.7178 358881.3929 425226.7871 590759.1801 418745.1672 528634.7815 714293.4221 997081.515 297015.9333 1674429.132 176356.2045 358531.6798 373757.2897 375187.2727 292622.6995 210945.2104 243580.5365 713810.4573 297446.5284 0 728753.8528 755282.0021 268459.9138 587602.1616 351851.637 1394610.4 741780.5183 359930.2411 243589.2647 95962.64519 154949.2274 157739.8562 0 0 517206.567 497867.0293 0 353260.8762 523344.2417 576338.9979 1234970.885 361750.5797 0 305804.7067 1233563.242 743054.2203 0 605090.4631 505710.9376 514180.6237 695806.3256 294290.9664 879906.0661 499432.1887 499099.5209 489182.3958 1147313.136 744686.5806 525604.7629 789393.7124 463326.7617 0 281946.748 739347.69 1363645.201 675107.5202 0 255156.7365 115571.1042 433786.0444 506018.8222 487902.244 865369.2422 579419.7504 270740.1774 647032.8293 366564.7319 254699.199 153283.6317 373602.1094 0 0 442941.6735 488940.8697 556802.4211 450791.9216 454118.2903 463729.2935 443435.4646 610823.9306 428403.1771 401697.121 423742.5194 610609.5213 742978.2499 308689.4141 0 1790733.762 0 291650.9322 386454.7931 478905.0807 477999.0502 633725.1738 433202.5175 278818.1884 455921.3896 442416.2923 292951.2787 366638.6242 306378.745 512873.1595 545537.5313 0 342803.7931 373946.9119 450074.9835 519321.1215 616364.2938 332435.3 341402.6273 361000.0181 0 276446.1315 488273.6692 - - - - - 92.5035 108.6 4 92.5035_288.6 922137.3713 283025.5693 367025.8957 0 274171.932 779291.4769 948582.6708 993498.1013 986488.6913 738473.3232 797909.0254 894023.5847 882049.1081 589095.5585 1235847.532 705388.6663 230596.0271 481821.3813 871835.5157 796585.5184 652111.5317 583171.466 737456.0267 1009473.047 544664.4001 313396.3521 159353.231 386927.0207 626910.5748 963406.1349 565973.3039 848218.3099 330416.2203 957535.902 482981.9166 664098.4284 1253677.615 1022721.582 827565.704 699572.5251 732054.2794 728603.5501 481598.9783 635591.7221 980330.8202 656813.4522 0 373261.0739 0 0 0 0 869946.4565 863943.8536 893226.935 1044658.863 681190.9164 742753.1126 708468.7703 898434.9316 1044130.579 527952.503 789951.7167 1853684.104 880698.8948 764247.4524 399389.0352 719931.1586 913764.9859 749551.0486 946475.012 587534.1781 358862.291 491511.7871 661200.4064 723816.6278 1099424.213 502259.8654 578585.6817 485001.2464 864741.3666 931166.3942 920105.8507 581592.9782 514468.9004 871183.9643 708326.3442 522579.9172 808157.5414 356077.3536 624270.646 705824.4422 408857.0959 549647.0387 400297.0011 91918.49628 265596.6793 189156.6734 0 73264.59621 810550.8656 534659.4331 491979.2474 914469.7125 577392.7374 483213.0017 544324.5128 641488.9296 470093.9568 631941.7983 709644.7229 1232530.221 1207160.014 614083.4848 680420.279 522660.0618 1321643.611 1298685.073 859079.9554 584974.898 696129.1705 843372.7369 409631.9985 351747.7574 498235.5337 393892.9925 1041898.36 968719.0923 1040582.942 930654.9986 745808.0483 357227.3406 584972.3884 868468.149 643310.8565 593809.7378 994811.4197 1075967.055 553624.8726 928990.7545 379482.3704 610545.4499 298787.6544 183572.9442 335660.9708 0 0 0 1089856.31 679999.2656 554861.0946 787491.8433 797161.789 950966.0192 1219683.411 391477.7565 336203.7888 536493.3168 616414.4042 251094.4153 855481.0769 908373.6925 0 971358.3226 0 1047907.877 963187.4494 834479.5086 444119.9411 733948.3082 413453.9477 940398.7378 805128.403 504517.4543 698536.1721 1034728.386 1006840.72 1002046.398 671558.3887 389039.6936 1146369.384 682497.5524 697168.0866 538890.2268 638470.8939 513262.9636 284970.8427 0 0 0 208362.0681 - - - - - 92.5035 288.6 4 92.5142_26.8 2412936.949 0 0 0 1255584.017 1489748.625 2337466.15 2672314.536 2154376.784 2380745.944 2956061.442 986067.3596 2395648.386 2543026.139 3259140.468 3220631.067 3653899.798 3261922.366 2276611.77 2895136.48 10048299.93 2117868.073 1888735.493 1929754.441 1218912.709 1719822.423 2681521.626 1982526.241 2360328.485 0 3164960.965 3109696.248 1130462.924 1492538.652 1417315.445 0 2782871.685 0 2623474.642 2097356.013 3130880.132 1235972.156 2748353.687 2049210.485 1250564.924 1193806.896 0 0 0 0 0 0 761166.071 792510.447 0 2651755.569 276359.9589 2684416.05 1498615.498 1931754.329 3336616.404 2900726.584 1750316.183 2353462.048 95744.90193 3946065.255 2706074.476 2839043.28 3369985.761 2540211.438 6913694.904 3813586.422 1466620.113 1187846.205 2601069.75 2948495.806 3362064.008 1683043.718 1164401.121 8961107.551 2552525.79 2477659.741 3031302.263 220389.5449 3026669.438 1980317.706 3706613.441 2278573.537 2140397.041 2766610.33 3239931.651 2868338.69 1521586.603 1188639.98 0 0 0 0 0 0 0 0 1982893.983 1050730.563 2555731.762 3136909.406 2989858.112 1072956.082 2926810.517 3424517.527 0 3583147.729 3030899.005 3242838.492 3872315.515 0 4539063.016 4086281.946 2531063.972 3597057.666 1153050.734 1406909.202 8496130.079 2999690.444 4034357.557 0 4440040.053 1887997.188 2661857.359 1873187.14 5112263.89 3308587.832 1765213.887 2147981.946 2044884.766 3489345.298 2067850.025 3255259.349 3214670.77 3619227.845 646141.3011 626258.1041 0 0 0 0 0 0 1103221.941 1328957.97 2072261.925 2548060.593 2260162.938 2429960.438 2395009.868 2560320.903 4416153.594 0 2057254.038 2819459.239 2541018.983 3049806.86 2564301.445 1313777.866 5718321.556 1907415.482 2087347.056 1565590.347 1434034.862 2673157.637 2625386.174 13124923.72 2418507.122 4674483.128 1544699.282 2316005.025 2446128.789 1159686.495 1882117.566 2387643.925 990428.1205 2196886.472 2279277.621 2471843.754 1868476.24 1299040.219 1268429.984 0 0 0 2643485.169 - - - - - 92.5142 26.8 4 92.5223_293.3 13981129.48 0 0 0 11813062.41 12956395.66 20530533.95 13797439.54 10172414.69 14333664.65 15098220.75 15099822.67 15627880.58 13801146.87 10802256.95 15301213.29 18975170.36 1876205.788 11129443.4 9563060.52 17017027.95 15494892.04 9398513.177 17501243.35 17394068.54 17723023.89 11655344.61 0 18301785.35 19819300.12 18137315.79 0 17181928.76 0 16719884.99 17167423.53 18383857.07 0 11367633.27 0 0 0 0 0 17840310.89 16919837.81 11192365.25 7365230.037 11139266.95 15184826.25 19546202.51 20607275.97 20785843.09 13569617.1 2676499.51 14514455.94 2814069.976 3344772.775 3524938.599 13172617.68 14282494.79 14568637.68 7797052.412 13717548.26 15088802.76 20448559.41 13732288.72 13525247.63 12159554.21 18700646.55 8444420.228 12486823.14 17199705.99 17335790.37 12688532.16 16413159.27 12690063.46 8208218.977 12894088.24 8318201.18 3802048.806 9472039.286 7679740.985 16552699.01 8411059.755 8513368.417 12733720.74 3478073.364 8292353.459 7044654.681 12642029.38 3531226.475 7494973.418 7540215.591 12632237.96 7314945.375 7957142.726 13061448.72 28651129.8 11477553 7827527.996 20012957.01 6605451.037 19435896.74 19008523.76 7139126.423 13935448.22 6747918.303 6879580.997 6586535.04 12564763.67 7713174.963 7295843.456 19292666.77 20795772.37 20837689.09 6866108.936 13073985.17 19075141.5 5953006.28 7770881.069 8315520.516 18623614.66 13007286.9 5174798.333 7024697.988 7331277.196 7284635.424 6654270.383 6185178.068 7891090.576 7095487.303 6268371.581 5627037.346 6737354.148 7182549.996 7449036.34 7181466.736 7203450.917 7146728.193 7760438.504 12255784.63 4548175.751 5152939.296 12508462.17 15037691.01 32877313.86 31984054.63 16600485 24242870.92 8286606.215 8797474.505 16400108.05 8932652.577 8798470.056 8603462.586 8873248.423 9000537.503 16988371.63 6758482.109 8687645.005 8715797.983 7150450.967 7213783.382 6905465.39 7684687.726 7976235.325 8192057.71 8891103.396 10235380.04 9898046.02 10845912.85 9966212.172 9315279.704 9377606.618 7284315.08 8954878.86 8875213.863 16484498.9 8553216.345 8798197.732 8147872.755 8761511.614 8849091.788 9735461.24 9411601.975 8923263.713 3982014.517 3699709.146 4318357.704 8442704.466 - - - - - 92.5223 293.3 4 92.5408_117.6 0 1487546.203 428611.8322 1222014.625 6500566.659 12776542.81 4358603.42 9003383.8 16479916.75 10872227.1 11510569.89 9350021.68 17521192.63 11641961.28 11494153.69 15180993.71 10391791.4 7058695.859 12772176.06 8192946.802 15908955.43 16240823.79 7316412.094 6798877.094 9251352.479 5471068.663 14705651.08 10060662.71 15842020.41 11417291.23 15364964.39 7187871.067 11136668.17 0 0 0 6369462.535 6463923.22 7300910.441 9264139.083 6699638.385 15707469.41 11564113.63 13622910.26 11399438.08 9006239.5 2400172.11 1578926.557 3210071.153 1652024.224 629353.5372 1028241.773 2491583.525 5071449.449 13825911.95 8062254.066 9237977.575 9336662.531 9814717.946 10427072.79 5000288.219 4702975.486 11033513.99 9330605.899 9995877.987 7079461.755 5750072.987 9044079.099 26243486.65 10574393.15 6099791.825 8389087.598 3475841.515 3139153.438 8590027.351 20740940.63 10184966.12 7409319.262 11872426.12 15037687.56 7872201.548 10318532.14 16840247.89 11783396.01 8085855.423 25488776.35 11596254.59 7909726.85 6851169.62 15938327.79 5919006.307 8262324.947 9683327.872 8301013.182 1156845.495 2537091.911 1238348.671 2502813.342 3162798.136 2955737.087 2751640.506 3317630.542 8029429.593 9122121.523 13015596.02 7348972.841 7306575.735 4522130.897 8582072.509 15493436.36 16589752.06 5743237.398 11125650.05 9826699.422 7487511.087 10317872.73 7075655.181 4647879.675 5286958.055 5201734.712 3430876.425 2664543.314 8240652.949 7347760.479 14045356.44 19875445.72 8555080.805 16662735.6 27708716.68 24515543.29 18512456.75 13804858 21102575.3 9732139.993 18192256.55 8609325.129 6363226.576 7978022.909 8664200.927 6331698.375 9464868.655 10080633.56 2797623.872 2955958.793 2603677.347 1995696.339 2319205.731 3724677.93 1962288.781 2463987.922 7186244.972 5666774.614 6423756.904 4299241.251 12477111.69 13426817.9 6707465.12 8882902.247 12119633.12 17571983.93 11107684.32 14671987.15 9872879.177 10178639.67 16715850.12 14179861.36 4417820.268 2424586.711 2228441 10174115.48 21721953.29 9264290.019 6174476.991 9402116.972 10378223.42 16236661.56 8894358.35 10783739.55 12825407.71 6659589.634 12868631.51 7908691.885 9940146.753 15621761.69 18567048.75 10829658.53 8394121.168 1099188.075 2120431.912 1642730.717 2393543.535 C20316 4-Nitrosobiphenyl M+2H Unique NA 92.5408 117.6 4 92.6945_165.5 477520.0723 1240848.025 460932.5373 1430289.488 2044952.875 0 814536.9451 1670756.197 0 2346301.985 1421494.314 911817.9589 670782.9552 0 671851.6534 0 0 1176685.723 1471677.498 761945.3036 575448.4021 1552855.737 701242.9081 495119.847 1172083.211 626000.221 643978.8586 629457.9213 837964.4691 0 1140334.142 605744.6958 1246542.401 644370.5574 592527.4158 693685.9076 667259.9718 689641.1604 541808.4279 696603.1918 443522.2943 1822800.645 0 1207106.065 695242.8755 749648.7065 970815.5718 1055432.959 1868791.769 1558792.881 1352813.423 1407756.388 1041510.547 1604761.142 608893.3273 952090.3667 743323.3565 1039904.259 832361.6283 1237681.569 1515483.704 772666.802 746380.6633 496593.0143 1364874.273 1651328.339 1491848.494 834489.945 1583387.377 929471.2484 1059450.049 851744.8662 1453125.132 1452511.631 1078881.644 298113.9363 914598.6668 1091928.872 951691.2709 717705.7761 1042748.035 999195.3229 968341.4309 1050353.286 754264.9901 777930.2055 524537.8766 964214.7221 1162184.298 993866.6657 1216271.974 1187731.963 298353.3938 395322.0194 1458687.42 1175530.993 2022304.484 1549266.384 2242363.98 2026992.737 1049185.59 1126448.382 2563072.747 1282161.521 1010042.847 790906.8214 953255.3654 694659.9155 1065935.238 941751.4506 980134.1586 928911.8857 565395.2557 653891.852 1044741.34 1360547.6 894920.8026 918491.2073 751194.9833 340528.2297 1031098.895 1129688.777 358703.1763 1327279.761 1349692.416 1016702.236 782443.9787 456363.5055 587413.922 471587.2617 1071002.605 339367.2201 841335.5281 1111126.129 1309179.095 1023472.464 849339.6486 697825.3316 649440.1508 471997.0846 138506.5013 595695.8372 1444818.829 1771782.517 1479358.05 1452646.46 1954702.743 1806161.129 972886.4298 979746.4145 846040.2434 1140631.993 1186343.179 912643.6199 457989.5701 543713.9263 723526.8898 470168.9989 534539.6237 831458.9182 949354.2576 727197.172 3506333.871 2127090.37 0 494169.7263 1130320.973 1157470.72 1064603.002 486969.448 716504.1735 742287.3346 1144582.446 846546.0746 899736.9085 1214450.879 828071.2121 830557.8813 1149808.7 1023361.728 157839.4894 1173579.559 596975.304 996224.4062 621857.2278 717397.5948 389800.5612 977177.1769 618486.7569 1596923.381 1239066.66 - - - - - 92.6945 165.5 4 92.7637_48.3 0 0 0 0 0 2947823.082 109321.415 50598.51527 3001444.173 268617.6877 448207.0159 1584942.285 3021052.683 341542.5502 443031.4507 528899.1633 376484.0457 211566.7806 180663.2654 354284.6037 0 1915893.401 182643.1461 761059.6659 952249.9191 2854930.901 315404.0826 3905753.573 343149.1855 0 366172.2873 416550.9728 225133.2812 1075901.646 0 0 1026146.086 362125.1203 232071.3943 1893499.462 67559.39713 219881.8596 207925.6689 162279.4837 1028176.625 1793687.804 0 0 0 0 6867140.172 2801322.909 286860.2515 474097.3876 368329.7615 492387.81 321882.2177 639836.3448 0 360072.4203 336198.7282 2169059.456 0 194527.5758 1068718.604 1511595.237 1802125.188 759399.7483 460016.6683 388036.5915 364149.9474 233677.7143 0 734326.8421 396798.0608 241796.5696 1214530.549 1052501.484 889935.0805 3283895.487 467565.6395 413141.7114 1249628.566 3887092.363 873091.9511 2787478.645 543359.5558 432629.3553 483448.667 414759.7039 801584.1209 821575.5609 114116.9676 274527.542 1407619.292 400523.2296 0 0 0 0 689902.8351 585785.1445 651201.9431 262590.1357 6695777.289 416898.6946 751566.8426 407287.3589 431308.5893 2487234.221 0 488511.5272 611209.4623 871429.7929 1055753.197 780769.3942 587512.6257 513065.5566 631033.0294 391992.5838 2128137.012 323395.8279 780054.755 885218.9617 474378.5084 1579058.402 736437.8189 641247.8798 827826.3264 640361.5028 304367.3437 614881.0614 1136448.308 587453.509 524765.4348 679399.8841 853972.0183 908671.474 2066708.723 1400612.25 172065.5559 1475067.55 0 0 0 0 0 0 1427892.663 1201903.04 794109.8298 1624508.179 377167.5968 449809.2013 632659.9334 428301.6847 0 0 535192.4012 531975.2467 2373576.753 493560.6044 0 0 0 693769.1441 1158758.95 148968.6373 863252.2081 1121273.697 1387565.222 737765.5518 1042304.465 497608.6048 443696.7433 687041.4623 569554.9748 602041.5906 7466467.087 892970.0911 376097.1707 708464.4478 519154.9966 3578958.036 1885845.367 1533755.671 739143.8157 0 0 0 0 - - - - - 92.7637 48.3 4 92.9809_65.3 3101404.555 2188147.068 2712544.756 2069145.738 2896140.668 3140385.543 2912352.653 2419925.161 3070204.197 3165499.041 2904811.198 2906994.35 2801061.681 3516084.036 2713150.102 3269725.02 2778972.707 2814249.458 2852674.89 2779219.13 2768932.034 3305238.426 2585903.338 3341014.959 3255505.855 3202967.138 3057527.545 3268016.123 2842422.772 3485715.595 2649074.207 2736531.069 2937247.142 3299597.146 3300372.972 2676959.502 3236838.769 3262538.39 2700608.636 2553710.037 2913051.274 3202291.52 3107767.775 2939838.375 3007264.941 3122943.96 2229667.925 1689236.926 1739456.673 2238386.557 2004312.92 2448683.868 2565649.296 2919050.413 3062691.017 3041139.795 2786027.709 2777956.855 3008757.532 3070829.485 2994244.41 3155763.766 3660683.45 4094545.642 3250375.864 3056202.414 2849307.115 2863923.89 2775356.952 3253459.367 3059373.781 2823336.573 2883352.63 2864571.206 2627913.11 2852310.304 2780578.724 2616359.931 2826818.556 2968916.722 2748586.704 3045830.603 2588768.697 3006800.826 3066479.153 2505229.611 3235812.976 3118903.149 3044719.939 3388395.53 3089309.218 3253440.833 3002547.968 2647762.64 2061629.539 1796809.09 1972933.55 1956199.504 2009131.493 2367906.537 2499567.959 2602351.008 2362637.436 2895105.706 3137676.848 3236090.333 2860358.994 3245807.97 3435153.603 2612685.169 2959951.977 2877137.009 3262275.519 3016399.411 2729202.587 2692063.326 2708179.737 3355948.983 3097680.016 3207302.118 2636469.332 2614609.988 3268674.293 3231296.082 3098735.463 3180655.978 2325542.914 2916093.985 3046715.55 3004546.138 3007395.574 3015099.93 3352174.929 3010562.593 3185933.891 2927294.128 2780381.599 3170438.072 3138310.319 2978244.697 3037956.425 2789211.901 2167489.217 1796113.207 2183606.984 2048853.999 2255212.32 2264848.689 2245358.921 2779494.619 3293045.576 2848517.507 2787126.923 2639289.369 2891728.634 3008506.075 2571646.539 2825152.335 2130627.529 2689731.242 3199829.684 3364143.63 3300984.296 3536735.895 2806620.415 3113126.746 3215002.876 2730715.857 2571661.098 2944132.587 2639166.464 3266186.92 2659346.599 3058107.25 3358712.783 3415656.776 2743231.523 2874925.172 3289341.663 3085533.707 3210693.41 3082405.891 3375710.929 3365598.854 3127172.123 2839956.474 3155605.183 2115090.362 2294353.698 2135482.11 2433243.897 - - - - - 92.9809 65.3 4 93.024_277 2080921.721 800493.3123 2001317.44 570204.1281 651753.6799 920445.8646 798260.8339 787116.826 818448.4044 1790697.207 1106930.132 888306.66 760396.2508 1772257.822 980217.663 540523.1567 778034.9519 1318467.011 1065027.675 818006.1512 561690.8836 506412.3258 1864781.552 1276189.667 1019872.086 887270.1934 835717.6184 1916804.406 1123389.148 1205855.99 1053462.241 1208253.156 1102976.08 1307465.45 726753.8997 636872.1187 644751.167 782243.8134 956820.9288 732188.728 794626.1301 1203999.555 864574.1219 648272.7362 736707.9381 1179849.705 1088186.312 980358.3098 904296.6825 1261072.106 1860692.168 342295.8178 1163215.408 667300.3027 2556747.141 715098.2242 914743.0835 1110363.124 1881170.108 1416340.817 1000332.215 1656409.657 786582.7984 1605962.402 1443967.591 1084632.065 933085.1444 1353731.021 1073162.537 992613.086 1140441.228 635823.7512 0 1171773.229 690947.0535 838439.794 1450418.142 1098047.751 599756.2262 842454.449 872800.573 1250167.979 950017.4647 891592.8474 726034.7241 598751.5273 823594.4167 500506.3508 1198362.178 773574.7892 1061153.58 1042385.397 645178.4808 855979.6767 709248.4597 1040942.907 950342.7026 1249674.769 1265854.632 1192552.241 867741.1191 1611903.85 635151.7802 1142532.648 721582.2033 2586058.793 592915.2172 897149.6777 900251.5956 639552.5066 1105569.886 1272001.998 1069683.489 903639.3005 1113681.914 1718070.76 1425716.591 983505.4622 912330.2686 752190.3796 715627.3261 2237481.196 1248516.89 1069559.746 1596863.206 452322.2726 746714.7604 669488.4453 628724.5199 933610.5942 535802.0188 871015.393 725471.754 1316972.688 1037078.241 1111647.032 1575845.343 1401575.94 941468.2625 932646.677 697389.0112 772738.5604 878940.5797 987419.565 1081402.228 1148600.207 1203105.34 1040166.12 899751.2008 676481.1441 852667.3451 2571091.101 1174960.563 1031795.143 1234239.568 803329.5177 901979.4789 822677.446 998883.2384 891874.5045 761382.7774 792701.9995 1029834.721 1857226.994 1305004.258 596605.8225 695956.2557 724347.6913 1883300.866 781479.032 955865.0747 940781.3217 1088149.252 856802.7311 670311.4667 1033165.576 700957.5163 767231.927 1425343.477 796300.7103 994647.3261 811629.5162 861252.5426 825903.2783 821282.9255 1010314.324 979522.1421 951737.0756 821137.1142 1389777.744 881577.7915 - - - - - 93.024 277 4 93.0388_119.4 0 0 0 0 8780421.67 8763583.17 0 2195094.157 16862552.14 12749293.92 10147358.27 8235707.799 13750792.18 9253894.484 6605631.876 14071862.53 10753547.57 4936744.795 8379438.673 3299655.763 13781035.01 13766412.8 2322305.942 2649774.815 10369614.91 9896185.259 14400773.07 15549417.79 11617319.03 12328460.59 11543736.18 7578144.704 18068547.49 14493342.65 13573758.51 28253777.8 10974838.67 9135536.905 5791886.834 7361321.713 5772430.288 16780391.32 20032328.45 17860453.53 15197327.33 13165508.07 1444313.03 995350.9008 1957240.141 3009212.239 3367612.237 3213016.685 4603435.934 5197061.554 11930813.44 6565470.882 8695510.112 8017546.711 8566074.147 13709635.23 5730928.871 6008161.08 11075634.84 5997718.808 6158022.841 0 6127244.49 7504412.376 30644663.45 11074735.93 6975120.902 5678519.209 3422648.943 2549007.283 4843596.846 22326592.14 8925701.145 6489475.885 8176482.346 14120302.04 9240467.46 7232776.865 14169366.93 15881827.38 9285286.333 30859945.83 14188852.58 11175142.58 6916881.686 14790501.61 6139639.333 8024790.828 11729504.8 11849556.8 3251907.285 3311353.176 2819894.284 2887081.865 3990076.267 3029300.259 2919332.209 2782351.313 10098359.04 9528642.781 13708277.15 6350993.3 8287773.27 7123054.398 4883494.264 22544454.19 16816544.74 8266096.586 13850770.27 9505074.156 8071479.874 10075038.12 7770957.193 7784292.745 8615259.118 8266567.954 3481938.904 2942220.124 7708213.736 6895827.115 16097848.26 21972853.38 8063237.174 17387777.47 28294824.79 27908968.81 13247456.11 10687204.29 17710959.08 10056750.43 18571252.39 8395737.776 8118093.075 9094195.009 9549678.96 8606809.387 8243801.116 8681690.798 3145650.492 2960716 3117434.502 1087944.282 1064009.556 1865636.276 1321326.659 1249079.444 10624181.18 5719309.583 5685452.399 2971486.061 13810842.7 12823276.57 10756480.91 12815077.71 11424711.49 16107468.84 12227640.92 16866146.95 12041184.64 10969585.18 7475510.285 14984941.18 9642946.452 1492967.163 892396.7978 14266044.19 16791767.78 10169030.7 3858148.098 15107080.16 14322871.05 16200273.86 16704246.54 10300210.76 20083173.49 9567801.149 13004812.46 10888204.25 11327103.33 17757834.99 19602248.57 13059141.52 9695702.287 1198039.369 1084918.206 500600.5783 567018.728 C18737 Fuberidazole M+2H Unique NA 93.0388 119.4 4 93.0448_94.7 5672052.215 22139494.71 14315970.15 15784956.3 4490394.69 4940271.694 739986.7913 2246675.161 4076369.325 5815183.182 5312628.48 22991795.25 14869293.51 4146223.831 3548081.236 5521356.429 5746037.398 2265988.067 2411058.54 2034022.381 3499066.098 4113602.521 5135882.864 5669296.775 4588425.419 4368540.738 4778654.814 3260393.507 7233415.57 2539608.563 6586181.321 2443520.952 5618020.497 7587638.773 2515917.83 11380895.25 7141627.917 5670379.947 2274895.848 3925243.566 4162751.279 7026132.151 3903410.859 2548762.816 3575599.746 3660286.409 13530746.78 13269276.58 22292496.32 24239241.26 17220281.2 17278031.86 4002289.083 3786375.404 6447771.132 3677911.069 5252406.295 3803047.09 4076847.319 9488506.499 3724603.129 4067415.619 3092637.169 3221633.489 3144430.859 3178613.735 2547886.605 5899179.027 6154388.466 7152566.717 4025323.738 4579834.466 3444507.459 3125449.496 4520348.108 3724213.806 4434511.182 3657292.383 2982149.523 3980999.294 4513749.629 3250591.769 3603677.964 5942144.592 3626087.368 21965344.28 4595022.224 4169386.516 2460776.668 5048722.104 2769881.473 4505454.218 4208452.184 4167327.357 13989877.26 14050632.46 19512856.5 19745929.3 14314994.11 14005647.71 1242241.969 1201033.964 3488588.451 2472517.257 16970293.11 2395630.608 3847336.249 1986045.809 2759606.749 7928000.159 6511667.629 976830.8061 5598677.148 4583035.594 4797830.894 2171504.172 4188670.981 3167407.999 5350499.884 5213095.79 1108269.581 1110595.595 5370722.31 3849400.057 5210168.64 8832523.749 2775206.029 3617287.367 16975577.87 16362668.98 5697291.769 7313517.581 5861505.956 2020187.315 14723262.45 2387611.86 5015765.005 3492863.191 2572185.67 2079896.929 3520124.135 3314228.526 12582010.85 12264635.78 19569428.84 17310190.46 13499629.66 13402042.09 1200132.652 1202522.665 2388132.203 1268914.71 2053040.236 1304126.845 3672244.109 5867721.755 3544386.221 13690327.97 5349910.042 6814331.294 3701842.967 5489751.393 2556890.109 2466331.606 3320611.17 7753202.137 3731083.973 1136435.987 1089809.913 3753933.105 4027973.469 4959502.937 2290005.903 7617383.034 10505313.81 8183308.181 5511873.111 4037475.831 7392161.395 6363043.055 9464977.155 5545257.385 4127992.259 2448482.416 6157600.835 3229467.526 3273234.693 12860340.65 12577934.38 18930136.5 25449770.53 C02560;C05130 N-Acetylimidazole;1-Acetyl-1H-imidazole;Imidazole-4-acetaldehyde;Imidazole acetaldehyde M+H-H2O;M+H-H2O Multiple NA;InChIKey=MQSRGWNVEZRLDK-UHFFFAOYSA-N 93.0448 94.7 2;2 93.0699_100.6 509084.6267 627746.3833 595461.0264 645513.0605 600866.7235 428951.2729 646904.008 661562.791 308968.893 353602.419 778685.3195 584425.5759 682956.0717 691929.4962 615468.2658 462845.0918 465818.8794 733227.5283 283619.7389 684039.0101 375255.4631 640111.452 511701.8868 531955.5336 169955.0902 513904.0161 696400.2628 877449.4116 810907.4392 1027127.691 664534.1254 623978.0411 540374.269 443058.9103 484355.8521 634912.9115 352366.2937 352952.874 726648.398 610087.1004 712512.4129 574669.8627 551480.3162 780343.3901 245407.2499 545473.3198 817148.0319 924497.4024 692232.599 537938.7145 737795.6126 524476.2584 315313.9214 641477.7613 702807.9224 721605.8981 854824.7143 894018.8844 714806.9277 840724.978 563850.7165 797047.982 1147562.882 998698.0822 655983.5935 753368.1187 721104.1027 488720.8211 590551.2543 490938.7571 696000.7082 714354.2365 171953.8185 492223.3536 660209.0699 627121.7509 491061.697 644239.787 697585.6651 443728.7626 229776.4292 335777.1413 640968.4389 509641.0333 677862.2351 0 446254.0483 412071.2022 557320.9235 496729.477 562174.0027 554436.3163 454786.5429 254003.4736 237422.0002 747592.8111 430313.2602 453895.8705 520721.1316 726909.2974 474279.6367 161014.6677 650143.4946 569122.2737 1465034.389 478465.0828 766599.7751 614821.3348 650863.8206 1043389.118 708797.2625 588702.4343 532929.7558 625240.3052 371276.4531 669591.438 535867.295 656492.4943 625255.7592 637225.7056 428090.3418 614740.6308 596488.6518 604340.9779 378938.1804 371943.9781 520125.9397 563853.3337 819443.4999 854941.2338 283561.9527 617318.007 638043.9067 460611.9016 499351.5318 414589.5953 669545.0762 432316.1399 575257.4937 694127.596 528612.3072 467689.3836 682170.9571 450366.3589 431118.8877 880915.263 245482.8055 476225.2786 602570.199 625483.3306 633796.3448 721718.7491 295464.5787 758147.9231 533972.7111 773883.295 542164.4232 353515.1002 581467.9579 603065.7097 332285.9073 781247.162 1082765.575 233321.3583 0 596173.0931 710498.8054 614010.1481 605362.4732 631977.4783 447588.3507 322690.0822 410810.2255 416411.2243 423082.6724 696533.7792 696195.4627 499508.9631 407249.2618 735964.2656 832950.0953 796954.4516 727742.9758 630707.9606 718756.4859 438278.3332 633536.7915 674815.0576 349470.2575 526281.8271 433745.9558 C01455 Toluene;Methylbenzene;Toluol M+H Multiple InChIKey=YXFVVABEGXRONW-UHFFFAOYSA-N 93.0699 100.6 3 93.0699_270.5 1552508.619 1402892.286 1713718.714 1234877.463 1243340.832 1437142.614 578157.5047 299782.0197 1459538.169 650976.8007 905047.7504 826827.4145 994146.3061 1435903.32 1021796.1 1039271.97 1019595.538 778065.7755 1052905.94 1685955.287 1242505.022 931349.2313 695089.8596 719217.0232 641518.708 1118503.757 1088664.072 1217962.838 1194886.061 1085038.479 1709383.635 433031.7043 618413.6668 618668.3321 669724.8435 1169428.177 1037493.638 1075717.669 694686.3751 1178284.648 1002506.425 852125.2312 679873.388 957130.1335 1474293.186 1220871.734 1007763.549 1047664.102 1228712.716 1157737.806 1356701.747 1422457.285 1300854.499 1224939.633 1442819.76 1164451.051 1375803.853 1668106.912 1416226.948 1815009.886 956562.5891 1367633.668 876677.9563 1187583.173 2295009.638 1205538.106 1363322.792 652980.1101 973191.4264 768185.8078 768798.6478 674241.762 1150443.367 874692.16 1049536.559 1274388.881 754738.3219 1100766.511 911726.9859 1022233.838 440414.7119 910933.0935 1130771.022 466544.6988 579229.9628 827881.4108 785242.4769 714580.8725 986252.7684 845822.0422 632378.7674 1256226.118 855644.5218 866493.3715 1225027.877 676625.5695 930329.7522 1105491.838 901859.1391 518185.387 1856999.781 1124420.308 1271304.134 1495607.647 1003528.178 1117636.321 891021.2213 1421487.258 1084431.784 1770716.063 1005193.981 1362686.035 745541.2713 467823.5699 761133.9034 1001644.677 661199.9011 1031689.917 703215.7753 1170696.271 1226062.038 585761.4084 625050.6874 604142.5601 739037.2898 410762.7673 763348.1803 1114339.329 1173279.786 1293237.667 1059591.267 791616.4608 1062929.414 830390.729 971562.5125 1382097.593 875026.6578 983328.1419 1199673.028 595964.313 1413158.624 1793242.301 814802.3278 896928.2673 1369910.801 902384.206 1516055.305 904593.1347 1201780.036 489781.8816 731016.0427 1039983.099 842668.9038 959577.698 1225413.378 1545882.427 1323726.465 1337755.057 1389575.285 1287821.298 1648897.918 688442.9843 253264.4915 293217.565 185776.634 822485.2426 1186693.473 663706.5755 1058604.746 1487969.387 1156586.195 1634725.655 1161491.732 623061.8899 736250.0262 1040774.881 940479.5446 1254170.954 1589396.125 1392913.621 743198.4736 1038347.654 1503464.213 1008219.224 757005.5745 1385329.832 946502.1177 471354.189 855968.3701 783755.3608 883093.2952 C01455 Toluene;Methylbenzene;Toluol M+H Multiple InChIKey=YXFVVABEGXRONW-UHFFFAOYSA-N 93.0699 270.5 3 93.0699_34.6 3590349.624 7850672.964 3629354.811 3975388.481 2827538.149 3820409.309 993334.4668 2437337.198 2025269.99 3682501.219 3429658.135 4766410.902 5564040.874 4983564.136 2018942.949 5066441.488 4838511.657 1764893.541 2533058.174 2442260.157 3746580.909 1607082.017 3844080.49 3180617.481 2449087.068 2146279.046 3052172.114 3112628.572 4334116.696 0 2319140.565 5484424.4 4026124.675 2321764.662 2778269.319 6271613.966 5423100.545 7562890.293 1488940.148 2117108.214 508977.5673 8200816.35 3856107.221 2582884.985 2218105.375 2653615.126 4693649.33 3539244.687 10944033.11 8772552.852 4054479.199 7858816.727 3347844.175 3255999.369 4027843.756 4017877.932 3693154.452 5014910.7 1943446.776 6583886.2 2394746.579 3172973.36 2200862.012 1747101.453 1898249.326 1247237.21 1981896.183 3397231.84 3142751.058 2675449.134 3288953.749 1976458.439 1102327.324 2321749.851 2820967.863 3319638.087 1959661.906 1743173.641 2873332.859 3915108.931 2565213.483 3366460.035 2291922.696 10244598.76 2207480.741 8306561.228 2704362.509 3669310.771 1725599.846 3367300.753 1985669.64 6194833.179 1678271.958 2699608.042 5594163.67 3848874.653 7253731.988 8125787.729 3929205.146 3077734.885 1378570.963 1562906.62 3199463.967 2953897.009 7425363.185 1896754.138 1344984.442 2583431.703 3083190.422 3402992.018 13054179.46 2941283.717 2819158.181 2402207.278 2578038.249 3837431.409 2540196.686 3312587.142 3685711.217 2446948.818 1968645.82 1309057.665 3870396.427 3302751.049 6005175.266 7380895.957 2391426.782 1913495.27 6922997.995 6001590.99 1171815.614 2460147.511 4101076.981 3254579.09 4138421.543 2346616.074 3598467.171 2886036.668 1349287.058 1351532.503 2582067.566 2928202.778 5489479.457 6014401.665 3728212.71 5233945.206 3866524.946 4156800.861 2405423.871 2972879.159 2065491.851 3834913.548 2703818.493 2988550.607 2551697.869 3395496.274 1007732.222 2447102.851 3815935.697 6602044.05 2246282.862 2360691.975 2888008.864 935052.1417 6487554.494 2918635.634 3779584.574 2417014.157 2614191.133 3945651.224 3719799.035 2997739.031 2769153.554 2947873.773 2997227.054 7287516.963 2450077.827 2841771.425 1784644.26 4194361.853 3379149.817 6902210.929 2894111.122 1710073.581 3925197.505 1146599.348 2026634.826 5646070.356 6776857.938 8128156.982 3984319.117 C01455 Toluene;Methylbenzene;Toluol M+H Multiple InChIKey=YXFVVABEGXRONW-UHFFFAOYSA-N 93.0699 34.6 3 93.5039_281.3 821568.6466 937991.4507 1448585.577 0 1144770.533 1753722.03 1458958.507 1762937.632 1630779.503 1762670.259 1716999.49 2319004.961 2432272.097 1676828.15 1793824.595 2086194.385 1271533.554 2307533.434 1355944.524 1940468.248 2085768.855 1256133.347 1697618.829 2201682.672 2004765.213 2032634.315 1860154.675 1379497.282 1792240.192 1384969.665 916739.438 1750155.514 2131871.336 1688507.548 2050792.48 1591610.168 963121.3987 1483525.118 1787295.857 1272984.785 1403309.685 1662092.511 1500375.783 1399453.387 1510288.409 1527770.672 322079.1183 0 263134.1155 255166.4722 306009.5163 224622.3851 1545223.183 2160788.28 1086593.648 1898665.129 1776645.335 2105308.453 2320091.852 2212373.611 1897571.045 2230618.383 2296082.537 2213259.912 1496728.086 1396080.196 1223818.852 1545309.52 1669326.539 1545587.161 1878863.419 1973290.718 1362934.165 1088761.755 1684355.333 1681690.696 1577763.061 1532066.226 1649545.964 1388383.988 1345185.206 1704885.717 1489101.736 1497236.437 2198456.455 1528378.438 2030380.863 1612970.441 1499104.334 1917391.743 1744745.643 1194344.131 1706947.783 1783221.305 402968.9014 108067.639 285259.1689 217371.0477 184600.2951 156599.0191 1267980.96 639315.0901 2244363.416 1817636.563 1737927.375 2044281.335 2133585.035 2299295.549 1633004.816 1149034.984 1293110.068 1733170.121 1353905.802 1620437.947 1326674.561 1325751.185 999048.8903 1863280.124 1901064.809 1781966.049 1361023.533 1083853.125 1892869.621 2038651.82 1845790.809 2013593.27 2003902.088 1963188.381 2006623.323 1652171.245 1481734.96 1662326.893 2005962.552 1932363.272 2457102.74 1719677.284 1552234.469 1706993.743 1614253.591 1841118.744 1430287.43 1431266.364 342285.4437 439564.8766 204247.1163 416506.4583 121852.2947 210008.3364 1468437.228 1821210.579 2459787.483 1691495.207 1880866.573 2325852.092 2245275.443 2009797.363 1990944.273 2080445.914 1859073.086 1637377.095 1922765.035 1646280.655 1642785.965 1734575.795 1027108.191 2054234.056 1981920.526 1034184.56 1286407.822 2043202.416 1528217.192 1457018.551 1271657.505 1518786.235 1299214.122 1909570.856 1824166.105 1602635.688 2408440.414 1665025.323 1594522.174 1747569.521 1647544.728 1236072.683 1617341.88 1334964.517 1287303.346 317636.8965 222507.4433 365145.5215 527369.5821 - - - - - 93.5039 281.3 4 93.9634_51.9 0 2050517.565 0 0 0 0 429824.6195 6213955.88 0 1026026.933 486427.6349 0 0 0 536464.9805 0 0 454949.697 1084601.887 514142.2505 0 0 420128.3425 0 0 0 879241.293 0 0 0 0 0 0 301213.4734 1197030.354 0 0 0 418194.2526 528282.1735 2618397.542 0 0 352715.4904 0 0 0 0 0 0 11072317.19 0 1114331.136 2434234.608 0 1213378.006 842029.5421 0 1011696.319 1119335.145 1130893.564 1040018.014 0 1228561.149 1076814.503 874876.4713 1177394.597 795702.4886 991507.1848 2980231.836 1495186.82 0 883898.7508 1175942.857 1027362.862 0 1052639.912 812042.0465 1570818.224 2106656.357 2052087.29 1033471.532 637587.3037 0 1003078.818 0 1830259.853 918889.8148 939560.1462 1752947.454 957972.7054 0 1698649.927 663209.8905 745830.6535 0 3679889.266 4369769.037 3920706.164 870921.1729 743147.5618 1643597.988 0 529612.0333 0 333058.5119 0 0 0 0 0 651729.9241 0 1322583.666 646946.006 725149.6111 1399455.983 0 645895.8593 0 605368.6161 1733286.68 0 0 1180625.558 0 0 0 0 309120.6923 0 0 7086986.401 2921814.257 0 0 1878780.483 0 0 0 0 1005661.684 2778914.437 1240544.62 2457837.159 2773851.489 1695773.559 1906180.606 573429.461 1871210.261 673162.9475 976684.8125 2074154.379 2413556.607 755804.8267 562454.8809 0 0 958760.5005 704779.6863 0 0 0 0 0 459252.8764 4246528.937 618114.261 591351.1687 594512.8752 0 0 666615.2447 675795.831 0 0 0 0 0 0 0 2242495.023 0 2147783.319 0 783203.0272 928811.1244 3982916.352 2195141.531 7870769.347 2041300.464 - - - - - 93.9634 51.9 4 93.9841_149.5 357348.9016 1156482.711 1022643.543 1025656.106 720481.6286 557052.5628 639186.1474 851256.4508 0 691882.1286 643238.5311 0 736969.7907 0 494785.7925 688720.4642 729909.1473 653704.343 0 692922.0877 709979.1662 628351.3312 810820.3532 722719.394 702511.0632 663456.3023 591453.8156 671368.3766 0 0 0 729792.9484 669766.0261 679871.3021 797011.7065 709251.9862 693996.4761 623585.928 0 703152.17 564335.3307 575719.6273 0 0 572473.5555 655930.1692 1186625.282 1015209.592 1496405.095 1180065.233 987274.5494 980824.2971 982329.9984 796671.6923 735319.4403 681695.4799 672976.1787 731876.6327 739368.6583 730397.0876 1154371.946 773638.7643 0 613542.4483 674107.2615 736513.1603 617306.3574 823274.5952 1248709.726 752336.9626 640805.2785 0 702990.9147 676464.4154 617063.3802 722814.0317 0 630054.399 528071.7866 0 649046.3689 593671.1488 599218.3245 759677.2134 0 788000.7457 679748.7371 772171.6089 625248.2004 635133.1726 845189.6906 576878.1911 718108.8441 567565.9018 767444.5672 708752.8464 892125.2397 859558.684 893865.5032 826382.1543 593847.7618 644008.4349 690833.6795 652822.0605 694369.7327 624231.4852 0 620989.7854 778185.9745 655465.0047 1353423.693 652336.0914 0 0 0 634729.9769 613376.9626 622710.6878 1396595.94 0 562507.6929 730384.8069 0 704205.5392 1064097.965 0 652933.6342 0 684775.7845 608296.5499 0 761988.9104 779971.3262 803456.1941 881473.5512 0 805436.1067 0 0 849696.5432 0 622436.9512 721707.7032 667154.4239 723044.8545 1016157.004 836474.6041 933139.2499 671725.5766 733235.1011 856530.6271 688604.3204 663664.0031 806462.7987 0 792418.8476 866817.4596 730946.0395 444438.3614 622653.9083 759049.7921 470861.5828 1066670.647 559114.7452 0 706485.4441 811745.7576 894285.9971 726428.1075 618032.0465 968109.1838 0 1114310.573 813337.808 0 713395.7654 0 707015.325 0 0 475197.1364 792504.3187 555135.5221 562975.9941 567520.4102 654277.2258 579272.6916 726894.5873 794473.7663 1079174.914 784100.8607 - - - - - 93.9841 149.5 4 94.0284_118.2 1591466.111 0 5777114.466 5276626.496 34004988.39 32282700.54 8940971.099 19891927.21 23335352.01 32410751.63 29383913.8 25900544.48 26981574.61 24687552.61 14307200.7 31917191.26 23015407.07 12366711.08 20580260.11 15227983 23276873.25 36427513.73 14046527.39 13549640.54 27343478.52 27271965.94 15323073.22 19086188.55 21230839.36 20533306.71 19680106.33 17943476.86 27396270.09 17860714.05 21136298.45 23211803.74 20637782.52 21428624.14 12448526.49 16007058.29 15116965.9 26588109.01 29598807.47 23725425.42 26686269.65 26222862.84 4639865.003 4200128.631 5141710.698 5345946.9 4882079.323 4925183.044 12826299.16 12056258.93 27613056.2 16141022.16 19733194.75 22125474.25 23261376.96 26094851.6 10000680.69 17086857.5 28160374.74 23662612.63 33895173.6 18339911.47 20963383.02 24195036.45 19804157.33 17762980.81 14428433.06 0 8193700.796 7252445.982 17626342.83 28505674.56 17105044.44 11320407.53 17351822.56 22376655.6 15248170.38 16799748.1 28499231.7 36148459.17 18805032.92 31028278.02 23953928.2 19526552.76 17161483.5 34018166.92 15465282.16 20729691.51 27303058.15 26068566.77 2582508.791 2253544.434 4892788.924 3298107.485 3729238.17 3609899.726 8600253.418 8601868.967 31037027.58 14324963.5 26789509.2 18449298.28 20400380.57 19687667.9 21582105.32 18869564.38 24824834.14 16194228.85 33458746.92 22860126.13 14843113.69 18299020.01 16705184.74 20166671.62 22603858.88 20061882.89 6731416.758 5619583.862 21675689.48 18550789.29 29824638.54 31865902.27 18681192.54 23308804.1 36923484.45 34034226.65 33030560.21 23243299.78 27699287.33 17325637.33 28603116.32 17330770.74 16907771.74 19154089.25 21356016.46 22156653.44 21981792.91 21017217.91 3210909.484 2904223.129 3189059.384 5900890.824 6182847.102 6269598.616 7509344.095 7546262.326 25766098.57 9341646.851 11850487.55 10206408.28 22466723.89 28906336.17 19568384.03 23978742.83 19379359.96 26189888.83 28171843.52 32695456.14 30226612.71 26771100.11 19096591.06 26428546.67 18608867.47 7398074.042 6873175.083 28887877.24 28645414.9 22889477.95 10751757.23 26096336.21 29068671.56 30849425.71 27538914.03 19706559.77 21065280.57 23868480.52 27462191.84 23003507.18 19478648.67 15631445.98 21121489.31 20498177.73 19555440.53 6456401.484 6095018.544 6237790.238 5004392.502 C18565 Glyphosate-monoammonium M+2H Unique NA 94.0284 118.2 4 94.0394_117.6 498611.3335 6006044.04 4012075.396 3803017.792 21588564.47 21983447.38 6185308.748 15032167.14 17819456.99 23348522.83 22059920.35 19405537.76 20292438.41 18522694.97 10458696.55 23275422.77 17830811.78 9063545.679 15236025.23 10977071.83 17660029.98 25795231.12 10350294.21 9603876.982 21372203.09 20394966.55 11550537.53 15122882.19 18199306.12 16456155.02 15921760.76 13730750.06 21307896.85 14158306.96 17201441.9 16650804.38 17005227.03 16488876.87 9394907.986 12370346.94 11399489.16 20177235.81 21209683.98 16804547.02 21459619.38 19922950.44 3643697.532 3282628.702 4024899.466 4203452.937 4025501.516 3652562.277 8547208.278 8480760.595 17803823.07 10032820.27 12047725.15 14741986.69 14454324.61 16780353.21 7023561.409 10047196.46 18550220.96 14760274.28 22292924.88 12125130.75 13575464.2 15645723.02 16702778.78 15277093.1 10323574.44 17733351.12 7415765.359 6349113.355 14752165.01 23067114.29 15308083.84 8783232.192 14606523.91 19190770.32 13401119.02 13951172.69 22977766.48 28615442.79 15371187.86 25446201.55 19839361.02 16546457.17 14464599.54 27835538.87 13233426.27 18177253.02 21522423.03 20808256.54 3506407.505 3053194.892 3681507.889 2689869.982 3032401.163 2982658.527 5865603.638 5817541.879 22271984.62 10063600.24 20128919.84 14867703.51 15261695.89 15168310.91 16250141.86 14177732.55 18994833.11 11989865.03 25584798.58 17542394.87 11725509.88 14076033.49 12890569.46 16216069.63 17837674.86 15930407.04 5365101.363 4315167.951 16918617.66 14467104.6 20541154.42 23803035.48 13846921.29 18296766.72 24181501.08 25168048.6 24845653.81 18536442.69 20482603.54 13299219.03 21793684.99 14241852.94 13234165.77 14367351.27 17134491.18 17103204.76 15623111.33 15336221.14 2964974.484 2520054.895 2585871.444 4976046.43 5184521.758 5129044.117 6120557.143 6116203.67 19290997.93 6078037.549 9376101.146 8704278.953 16612157.53 20853596.29 14778754.84 18380452.31 14829435.5 19458437.07 20473356.42 23776235.81 22630526.02 18993933.07 12374595.72 19941951.32 12732023.04 6313924.601 5829544.81 21308574.04 22782188.24 19086568.96 8764549.609 20605575.13 22258305.22 23557636.84 20689949.88 15528378.48 16211306.11 18404760.82 20311156.76 16163194.67 14932405.07 12433848.92 15672551.33 15214593.22 15765083.19 5247496.038 4646487.217 5050230.499 4446753.511 C13672 AMPA;alpha-Amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid M+2H Unique NA 94.0394 117.6 4 94.0451_118.1 0 0 1118637212 963305700.6 5414245049 5270479454 0 3044406420 3673859628 4845884281 4598674160 3976166662 4247067710 3921026219 2316118953 5055995687 3676173394 1954310798 3144157150 2417725065 3438629296 4999446104 2238443016 2240531981 4467732413 4228384538 2495646522 3124237428 3447936785 3637589033 3149867764 2824943275 4108260199 2810829825 3073286116 3540117850 3012998221 3195906710 2145522669 2510699238 2464833458 4019275548 4420132914 3662861996 4489723033 4273407073 1081986362 947915966.8 1197432360 1167735527 1070768350 1061030682 2038847940 2105092583 3876355616 2427937899 2921347836 3330464930 3352666099 3609781614 1991536747 2623299562 4195597720 3499991335 4678223437 2857923446 2969597328 3496310371 3567352956 3197615282 2727201792 3757971233 1741812318 1594408293 3074935893 4751055161 3196291215 2119917054 3009516623 3986589787 2722135512 3067261409 4722066422 5578073968 3452141672 5112548999 4174403697 3369589388 3022656079 5363391409 2871922671 3630043185 4481677595 4228565207 985631209.9 908763768.6 1015808926 847783037.2 949606223.9 915125764.3 1471431320 1468175316 4775681442 2449222315 4166374130 3094254968 3407561472 3185754849 3615911775 3295439594 3981397084 2746094261 5331222302 3852607441 2705125823 3041600731 2933523651 3456090840 3839786142 3534243531 1320762099 1203763994 3473284046 3080007682 4225420287 4631768239 3160926457 3726050419 5148603846 4843613615 4838521646 3734457097 4141491343 2932577965 4358052949 2981118908 2796793849 3116616708 3554954118 3411944716 3334990738 3226596397 803408773 768875119.2 853012361.5 1385180017 1440044678 1432742483 1500167918 1532072347 3855412820 1907396065 2182943889 2009274375 3517190113 4149936836 3224978869 3995385723 3167329727 3961156406 4126498373 4822590763 4339982064 4118116394 3515574571 3929512410 3120214075 1562357914 1470198910 4091918405 4248969591 3835250232 2179323747 4107588436 4284056916 5793418449 4031624979 3297142382 4184964612 3566095769 3993404304 3541734652 3124117840 2677842195 2420152398 3443762043 3174541177 1546467053 1456400956 1445849725 1201284333 - - - - - 94.0451 118.1 4 94.0481_94.6 0 1184046.726 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138811.4122 0 0 0 0 0 0 190285.629 0 0 0 0 0 0 0 0 0 0 0 0 714026.6556 0 1452932.63 615018.4258 408677.6089 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 414229.0215 0 474000.5625 544620.6228 0 328923.5735 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2442948.856 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337691.4184 327818.3136 556252.7342 425984.7108 368262.0221 337182.5374 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 381109.3097 375467.6309 503002.59 633474.8012 - - - - - 94.0481 94.6 4 94.0508_117.5 975101.3786 5999689.171 4253104.732 3934694.697 25362688.69 24372972.31 7021004.822 14781617.12 18236084.26 24193182.58 22502212.39 20841205.3 21619736.25 19099332.24 11727303.23 24507105.62 17014518.88 9221611.56 16373275.76 11207956.89 17316004.4 27664041.64 11036460.26 11422426.27 22369311.44 20533047.48 12033134.56 13652804.42 15758993.12 16517268.19 17236319.64 13739407.44 21740577.14 14119235.04 17788485.98 18857902.11 16995692.48 16884726.22 10435941.67 13632708.45 12615137.41 20322660.89 22769475.8 17637719.71 21627501.92 22450674.48 3882489.848 3821882.873 4675358.277 4209068.93 4161931.229 4043513.407 9118295.521 9432200.466 18736876.78 10139464.87 12728317.89 14754165.81 15409839.63 17063938.44 7912625.605 11596973.67 19674355.13 16510433.35 23499780.77 11663769.31 13449371.29 16738887.44 17006496.44 16179235.74 12782246.02 18267308.25 7716479.084 7107275.783 14932865.52 24592075.6 16218704.78 9908234.595 15414488.97 19269952.22 13223377.29 14685971.63 23837252.37 29625638.06 16097675.63 26986838.09 20802467.52 17594850.9 14920462.42 28947170.27 13703944.54 18284892.67 23317356.62 21449343.53 3584705.802 3385149.961 3594848.662 3024947.976 3434473.452 3403248.029 6245766.23 6897985.169 23229374.64 11419944.52 20719177.17 14358817.42 16071560.38 15637387.82 16460201.97 14880201.95 19476736.12 12150069.77 26806925.2 17750321.55 11901983.31 14908510.59 13478574.63 16080944.29 18652644.19 16078827.18 5573573.575 5305175.182 16765463.85 14911816.58 23563207.95 24558586.74 15216138.55 18334967.93 28525666.04 25985796.45 25409453.13 18478991.25 21537260.58 14577932.28 22787647.35 14519129.89 14498579.61 15454536.53 17566578.51 17352057.7 17145853.39 15668737.55 3332955.236 2884947.8 3050445.02 5016559.937 5507750.589 5292832.654 6111041.621 6138358.473 19336901.01 8168500.597 9364835.334 8651999.243 17478414.57 21527479.55 15335700.64 19697511.19 15101971.53 20666445.94 21940331.46 26095339.83 23011512.9 21319868.43 16321090.09 19935315.09 14739249.73 6335975.227 6046437.561 23237499.62 22948631.9 18135243.25 9577378.198 21108724.3 23408645.32 25464307.86 21021120.31 15338296.2 16229705.54 19012177.28 21431151.08 17664438.02 15118885.83 12524812.95 16578606.42 16599598.89 15192703.05 5721976.26 5542886.266 5604328.977 4640188.669 - - - - - 94.0508 117.5 4 94.0617_117.8 1713506.133 8529632.334 5721485.174 5360793.691 33811237.75 33524028.3 9268124.713 19875586.3 23418756.25 30109272.75 28957371.68 26078018.25 25503807.81 25497600.85 14144415.18 31466743.11 22778112.85 12072205.07 20615868.18 15772098.18 23419174.12 35923776.49 13778762.32 13852896.39 30196936.16 26639621.39 15741062.9 19226408.41 21720924.02 20821481.1 20065109.36 17690329.58 18401736.74 17757113.68 21214647.77 23922093.74 20379581.95 21217504 12928470.21 15995025.32 14978998.04 26656091.38 29803256.35 23180360.87 27117188.46 26168326.6 4748313.315 4438968.82 5265079.926 5193741.948 4632009.958 4648881.143 13166018.09 11657584.87 27838610.68 15707729.07 19257165.09 22431254.82 23236465.53 26976837.15 9790398.318 17248156.08 28974468.87 23458929.94 33492632.88 19098325.62 18393140.27 23563358.1 19934174.24 18617498.45 13920862.12 21907171.05 7942428.253 7187696.147 17770773.96 28687903.67 17097868.93 10894386.15 17048051.64 23657439.31 15273731.11 16115179.79 27400911.55 35350706.21 18657333.35 31038017.1 24260944.09 19857681.17 17013392.76 34153068.24 15626104.74 21089898.07 27372606.15 25222300.41 2420846.045 2060205.995 4696985.03 3296868.24 3777481.907 3596912.734 8641307.126 8597769.14 30844672.72 14185808.88 26582909.2 18018192.29 20023175.21 19617279.87 21487684.35 19320929.07 24603124.14 15747849.42 33299488.47 22835190.36 15140965.99 18554917.34 16734029.37 20495789.45 22867559.5 20122988.91 6866676.354 6102744.125 21135883.82 18426989.51 29820906.35 31557839.22 18467905.01 23200718.57 37180116.17 34193798.05 32478000.39 23332923.71 27120891.02 17536417.51 28426769.53 17457139.95 17065213.93 19337223.5 21543872.33 21409318.35 21506676.06 20602579.54 3299918.995 2860906.565 3086324.787 6108323.646 6384776.654 6251653.68 7595846.124 7618329.323 25796503.06 9516375.869 11414865.84 10460045.26 22054976.47 29243885.03 19896613.84 24853465.49 19374501.91 26365138.96 28422946.4 32806135.71 28197738.35 26276708.98 18718008.41 25918123.28 18682815.02 7681462.821 6942309.996 28544885.41 28698708.88 22359193.43 10713703.48 25995802.27 29390039.88 31065675.8 27360565.89 19807372.29 21014069.83 23292718.08 27163386.91 22615011.5 19109756.98 15622754.56 21090510.76 20606136.43 19589412.85 6546749.993 6137453.538 6168072.2 4888380.992 C07044 Hydroxyurea;Hydroxycarbamide M+NH4 Unique InChIKey=VSNHCAURESNICA-UHFFFAOYSA-N 94.0617 117.8 4 94.0651_219.7 4747885.989 7346801.808 2404859.441 2375224.868 1818268.362 2203043.679 2346293.272 2930674.084 4199275.428 0 3228908.414 3293011.057 3578582.679 7502282.585 5479965.84 2482185.043 4053567.547 4191533.555 1648818.13 2432627.322 2586654.673 2521269.63 3868493.584 5517430.841 740553.4713 4652260.171 5039644.414 5104935.117 4139775 3373982.095 3841189.181 2369409.943 6169361.315 4482201.91 4419405.709 5371870.555 3277933.273 1558664.27 3915550.108 4764684.087 4269646.126 4506164.892 4473412.572 985985.4328 3816477.422 2878707.982 5012780.664 4023392.199 4238331.409 4614138.435 3373610.532 3334845.222 3926401.867 2816898.491 5823482.434 3724514.179 5896097.845 5636799.146 5142629.123 3504251.928 3469454.151 3284708.13 4668025.952 8021411.749 3853035.585 4665464.542 4099672.301 4097813.625 3452741.46 2118432.295 2361977.767 3798499.037 1970667.897 3947363.054 1717747.508 4629917.531 4164892.304 4496527.089 3295252.743 3433530.559 4035509.345 7696292.808 2261473.05 3115259.836 2188674.915 2678102.63 1775856.668 4717566.408 3941380.973 3323018.923 3539337.218 3824207.772 2689277.607 4483299.251 3885842.391 3912749.638 3746209.536 2796683.686 3160321.925 2045315.749 3959063.999 3622136.684 3386629.119 3537880.715 3526453.465 1980494.492 2191367.534 1906832.323 3461352.395 8421126.338 2680775.651 3974385.028 3717009.007 3251067.525 5470542.815 4919149.637 2680895.823 2839593.844 5944170.713 5224575.014 3064137.579 3842781.705 3529371.421 4303881.072 2684183.457 3632247.329 5885452.142 4749942.394 3831477.799 2465566.556 2913551.333 4372882.969 4390241.986 2180430.134 3172944.55 4198179.891 5249629.61 4461966.252 4200413.114 4631737.351 3404096.326 4286392.368 4506419.086 6211008.946 3984597.168 5673445.631 4182962.126 2965099.888 4272517.279 3166808.462 2698332.199 5706330.864 5482859.788 3766309.712 3072954.733 4657848.426 4952072.644 3892358.478 6662804.638 4032021.492 2786130.49 1164920.305 1564126.36 2173184.941 3120478.93 3928484.226 4050117.531 4841144.725 6729338.084 2236050.489 2363748.554 5399314.18 4115351.616 3312959.675 4266875.6 1930522.476 1677414.211 5830605.917 2832276.088 4040243.965 2454087.483 3392051.1 4155960.589 2856975.419 1632554.349 2906014.104 2064389.637 3675363.053 2854783.644 4967240.46 4720023.778 C00292;C14447 Aniline;Phenylamine;Benzenamine;Arylamine;2-Methylpyridine;2-Picoline M+H;M+H Multiple InChIKey=PAYRUJLWNCNPSJ-UHFFFAOYSA-N;NA 94.0651 219.7 3;3 94.0651_42.7 17258203.9 22924991.81 20405994.56 19974043.43 1965384.133 1311362.173 313657.3998 762454.0844 1267438.668 0 2224361.127 2538781.791 1089930.079 0 313368.8247 855319.9419 1589024.942 0 0 890162.7388 0 0 195985318.3 100012.5276 2154367.208 2309168.411 1348853.346 1691345.635 0 1245603.185 740740.003 1773694.274 36323305.4 1423200.508 5224951.255 2608899.826 455757.9291 1117023.002 0 0 64073.27648 583832.8482 0 1032845.941 1080338.866 727287.5181 18770741.31 17885486.19 22287399.07 38805640.24 35580485.08 34436866.14 1892108.419 2986782.523 2154812.749 0 186551534.6 0 0 0 2197668.107 0 0 4169853.291 0 0 0 0 1279899.633 0 0 0 2960473.934 4750663.671 0 0 2063405.833 0 1597201.447 0 3530652.822 3680875.378 736020.0489 133265.8009 1999866.903 3091219.716 0 867410.9002 0 4258904.088 0 0 2520349.776 2494010.238 26376676.56 25956660.54 32156854.02 67580454.86 70813733.35 72697907.61 0 0 0 0 9274194.49 0 9647405.642 1870118.209 0 0 0 0 4040666.91 0 0 0 0 0 0 2427946.418 1855675.7 1586110.86 9232877.55 0 0 0 0 0 14013481.19 24191717.85 0 0 0 0 6789586.001 0 0 0 0 2462687.212 0 0 60899155.96 59959099.23 66223252.82 61906056.29 55011121.31 58658560.86 0 0 0 0 0 0 12016827.29 0 19104898.73 0 5375136.723 0 0 0 0 0 0 0 0 850463.6204 2971349.982 0 0 0 0 0 0 3411893.766 0 0 0 3517487.126 8140269.872 0 0 0 0 0 0 55199613.71 63360372.75 63537296.15 66840438.08 C00292;C14447 Aniline;Phenylamine;Benzenamine;Arylamine;2-Methylpyridine;2-Picoline M+H;M+H Multiple InChIKey=PAYRUJLWNCNPSJ-UHFFFAOYSA-N;NA 94.0651 42.7 3;3 94.5023_156.6 1995437.981 1291873.711 378922.5903 0 0 569583.9175 1423720.495 1506384.053 0 0 1592932.33 0 3061341.393 1986328.357 2024244.608 1771882.612 1859922.864 1719386.868 1746795.623 1909742.755 1296384.063 1178826.352 1829519.525 2120208.215 1040731.613 2495138.435 1417525.573 0 1418225.24 1666239.041 1518313.744 2450718.898 2036384.837 2010580.371 2279309.306 1777021.92 1628744.397 1714037.155 1752758.475 1439487.188 1851397.138 1876272.259 1514786.036 1821989.334 1127929.58 1727963.103 223752.8713 0 0 441910.2123 0 0 1614676.769 1475053.494 2181651.992 1718627.208 1061083.662 1680389.289 1804253.866 2451010.003 1384746.921 2253936.252 1919761.009 1507552.778 819478.9314 2950837.966 2364866.032 2044208.336 2636290.042 1175610.221 918708.1088 2295922.661 1499086.934 1633325.784 2176862.038 2222240.123 1585676.596 2073202.649 2123743.454 2229090.542 1505143.64 1152204.134 2165020.794 1876096.342 1823303.644 1959935.029 1855436.999 1636163.359 826397.3925 2076760.687 1794681.771 1379476.767 1310625.855 1407574.489 0 0 86609.09919 0 0 0 1042289.958 825288.0249 1546464.204 1628170.439 1589536.249 2690627.429 2534488.231 1600029.393 1533019.45 1814659.972 1605471.05 1589184.99 2256335.845 2115248.303 2199880.624 1792259.01 1892002.958 1485039.598 1636274.023 1588061.605 1955405.537 1828801.353 1429420.401 1494968.015 2360373.433 1548000.247 1596492.174 1496251.68 1343458.365 3124715.183 2115722.359 1725594.436 1815466.725 1469807.315 1356893.659 2207951.724 437202.686 1545849.501 915775.3739 1574167.961 1763299.075 1801400.665 0 0 0 0 0 0 0 1753581.416 1948300.676 2004887.532 1015098.85 2392906.129 1411003.999 1476147.526 1766895.917 2358336.466 2307278.754 1534336.325 2095989.944 2463255.74 1520864.255 1112633.254 2432422.659 1972606.455 1865574.727 1785277.952 1576196.454 1349063.904 1587070.687 1886087.1 1517916.193 2022172.477 1664262.511 2181482.39 1877537.222 1302066.966 2039001.923 1144592.177 2066821.742 2273311.97 1946217.2 1608947.971 1299329.9 1441061.013 1398167.636 0 0 0 1364524.138 - - - - - 94.5023 156.6 4 94.5023_291.3 1263217.056 864729.4154 483404.4592 0 0 896231.7413 988532.4688 585770.4335 0 465549.2692 649856.0149 648548.4428 1636466.978 626408.2539 338702.4485 534556.619 500578.2418 606730.3055 631754.9461 604527.5078 550747.6263 471674.7832 1097475.762 733950.2603 696591.2347 545511.4192 486945.1631 351027.3386 455558.2547 499469.8143 393776.338 624534.1988 979055.4075 745348.7275 924073.7533 565811.0932 643113.4611 705384.6692 539933.8919 519097.5758 457838.7373 510558.7751 465343.5893 466020.5575 637397.0875 498828.2359 212510.7702 0 0 108290.8841 461808.1553 0 771514.5167 887471.7637 679349.2645 538545.6828 881404.095 492444.5756 995538.1137 668047.9572 669296.2574 1169579.931 742418.6181 1735337.335 668599.0976 921273.948 1141470.303 713336.6262 458147.6091 1434377.676 603117.6811 513579.3123 855737.271 724804.8128 689317.7342 436379.0244 532174.6307 545420.6662 448929.7299 532698.6899 380260.4085 559255.9022 449276.297 533914.7854 575070.2669 756979.9251 716717.7596 670619.5801 439780.2857 485994.1095 575195.4263 706855.0533 687580.1413 698246.1366 513481.2341 142177.4229 108321.808 291733.4282 0 531588.1784 291677.554 635917.6721 533975.9047 724167.6896 1443924.937 842975.2733 675614.5198 777713.6577 942971.6947 500256.062 346280.5191 492105.0881 403064.117 346507.0916 535344.0545 234120.9437 545301.9704 629234.2938 915191.9493 468169.3873 1123962.685 870927.7675 678812.1662 1056407.663 1169689.336 538528.8857 697468.521 384453.8969 809770.6013 801786.9937 380181.3123 604669.1108 911149.5255 747684.59 654158.8147 709777.2555 1063425.774 1607461.894 770740.1435 639650.9935 450292.1961 384581.0236 0 0 0 302976.1531 432181.9116 586497.6249 490389.6524 976008.6344 1243709.956 754762.0909 703243.5919 773755.95 778412.5287 617131.2384 637008.761 554916.7213 587995.724 575666.0622 560562.5564 465263.6217 1550604.854 1375386.149 2435661.592 735322.1696 490162.2215 753583.9857 799347.6724 640105.8139 577622.915 454356.4179 408705.7698 540940.8935 482070.1512 684720.1627 541464.7967 663834.7695 824280.7929 610558.0811 593919.0788 629640.6112 585520.7215 452900.4545 500408.7929 508307.9531 441284.56 179353.28 261990.3753 213560.9759 372770.0057 - - - - - 94.5023 291.3 4 94.5208_273.7 1035609.009 3220819.72 1439405.25 0 1315379.87 1401545.151 1431141.129 1867666.987 1226146.952 1538464.598 3023727.291 1952047.467 706034.3686 1514837.525 1945436.285 921008.0285 1302279.776 1521027.777 1308517.561 1621040.518 1836745.795 1220260.801 1682946.186 1431833.23 1382962.942 1470150.196 1694864.811 2068870.215 1286631.479 1455271.886 1320195.942 1280609.886 1675365.719 2142823.364 1263081.148 1925954.946 1943910.055 1728944.126 1125967.844 1711067.476 1759767.388 1103642.219 1181459.909 1828057.164 1941186.894 1725619.064 1876145.439 1809966.327 2645663.777 2193584.943 1095152.059 1606285.716 1653862.931 1914378.11 1652221.816 1429974.366 1382209.688 1446000.512 1329880.76 1772214.973 1957778.956 959532.511 3516669.918 1151050.708 2159630.671 1922541.946 1959444.179 1880028.403 1320922.814 1943927.531 839725.0188 1557030.685 1720784.862 1660339.235 1815743.553 1066092.706 1196034.019 1942122.7 1299900.282 1689884.697 1819127.61 1969127.151 1902117.066 1314124.836 1631424.528 1514714.68 1505809.987 1657119.254 1612573.837 1690160.675 1774196.112 1727929.702 1815549.613 1847088.808 1211242.306 1016042.485 1605969.079 1669834.512 1953803.101 1410447.923 1872625.406 1872304.592 823889.9995 2158771.408 1807002.771 2063517.341 1721708.063 1770223.957 1115479.243 1144836.954 1889834.571 2040258.037 695716.303 1187218.533 1129211.845 2448391.031 1359432.623 2034088.403 779056.107 2281128.66 1897431.091 2146948.68 2214386.414 2695146.676 1796890.069 1365117.21 2079347.3 1161323.846 1386856.621 1953622.974 1286237.014 1465886.334 2386869.517 2044705.283 1545233.918 1715124.608 1721444.348 2025630.688 1744120.006 1896655.84 1159935.222 1631170.843 1169223.521 1810223.861 1896382.707 1753411.314 1750160.999 1780077.785 1463615.272 3001904.939 1424647.023 1969520.241 1438387.402 2042924.446 1611568.168 1403009.507 1234774.326 1265266.772 1326552.339 1694367.154 1684456.577 1331494.644 1307103.203 1403106.27 3601429.976 1385542.103 1560786.058 1198741.229 1284254.233 1303153.951 1260474.805 1385843.053 1860249.13 1291045.973 1323476.69 3237693.157 1304460.801 1442330.094 1492151.678 1589023.702 1681688.164 1710729.708 1281683.993 1412423.695 1432518.739 1623691.727 1472047.34 1480703.823 1314254.662 1810863.253 1309888.836 - - - - - 94.5208 273.7 4 94.5437_122.9 0 26240592.17 14013051.67 13251802.5 96370158.17 95792411.35 25666611.01 56357086.94 68412357.25 91894924.49 85596589.22 77499406.62 79546890.32 73752638.68 40337322.04 93388379.75 66914087.34 33572930.56 61374454.19 42974037.11 66477844.77 106098078 38702189.14 39295779.26 88666625.92 85116992.23 46300977.87 57558553.18 64800568.21 66624174.81 62579447.63 54903016.67 82250923.71 53793169.85 63554324.92 71794892.07 62558720.57 62449409.2 34904362.58 45825280.95 44697600.42 80806471.86 88841180.41 71814166.63 87737864.51 88451080.8 16107585.07 12400790.4 14950775.38 17906504.39 16987365.51 16490820.99 33026876.19 33571095.93 72602730.14 40740886.18 51448663.76 55716915.62 60926215.91 65275055.58 31320124.25 46325395.77 79124780.73 59331371 81931736.61 44877104.94 54207007.41 65364195.09 65343339.62 61343367.27 48167850.58 71392686.31 26743136.63 26956286.83 55666863.35 91980505.34 60057860.95 40079799.93 57124000.29 75071978.83 51129721.64 57495060.82 92786778.66 108790037.4 65529810.15 99376984.73 80360534.7 64112966.11 58269954.38 109006367.9 46830849.44 71677155.72 90309796.22 84886677.36 14055588.49 13900215.56 16778416.62 14028962.56 16249770.7 15628707.15 24240257.83 24191035.24 92137446.85 45406486.97 78881578.84 57684499.47 61750219.21 60659029.22 68647895.25 59938636.85 74033373.58 51502408.13 102224280.4 71455242.02 49094865.53 39604184.15 54307607.28 65920554.4 72421264.53 65449809.18 22225990.27 19778620.98 47617611.82 40971056.1 58822621.8 92436922 59779762.23 72576612.03 91625768.73 100702503.3 99443901.41 49002878.68 83112659.72 55725496.21 88747114.28 56747367.99 53886767.54 60412799.67 69821671.25 67592425.14 65612968.11 63942711.43 15015897.73 13641281.26 14496877.29 20064860.57 21288399.37 20990539.88 23189707.02 24437898.92 76590028.67 29901823.55 34036732.02 31923828.89 67047750.61 84753422.05 59393019.78 77113599.5 59023270.72 76964355.63 85395954.03 92951290.07 84016167.59 57674061.68 65603113.09 80270823.4 59296029.34 23898586.07 21966665.96 87759156.35 65047932.93 73276016.33 34346778.88 83822068.36 92179089.95 92260827.09 84062650.49 63703751.28 59878622.75 72591807.73 83013754.94 69937890.97 60615906.02 50555398.31 47038984.46 64240537.59 61681811.54 22700354.32 21483624.93 21711781.24 17938580.22 - - - - - 94.5437 122.9 4 94.5455_119.3 64828066.57 0 156488208.5 146691743.1 791540447.4 776198099.4 0 462228521.9 562906453.8 939236658.6 796070152.1 619218936.9 810481376.2 608834333.4 345787273.2 754187700.8 555522872.7 285430889.8 506265297.4 433216456.2 539424152.7 1041567420 467371931.1 418017666.8 723912264 701605484.6 471647834.1 591488535.6 545023883.2 682634307.9 511950728.3 446748398.3 650231160.7 436636230.8 528026579 911107681.4 532475650.3 526326107.4 404227762.7 393147011.4 473486667.2 680550593 719365561.7 578910185.4 721036180.4 726503082.9 158804784.1 149944124.8 172400225.8 128809121.6 112729459.5 113597962.1 276289911.4 278017224.5 617300581.3 339124256 421549814.5 487088456.7 510862619.6 540544756.8 249581270.8 371741081.1 824698198.4 594132988.9 702729753 497562075 523535912.4 517061968.5 653606576.6 476911919.8 380637416.1 568294499 283039937.6 198856766.4 563866811.1 743283752.3 470308244.9 375170139 433322151 619785843.4 509953920.1 429511077.4 744264708.3 911217058 492950748.1 1030620803 796497365.1 504677058.1 434132388.9 878095976.2 411202765.1 550117431.2 706074434.6 984127163.3 128808938.7 92786868.47 110108024.3 73414709.94 89008111.44 84610843.37 180168532.1 177978747.8 809012513 436443613.6 967358566.7 452470704.3 508713720.4 493965367.6 530756816.3 611764367.9 623368602.1 412485432.4 882872286.3 595408532.6 376269709.2 448030834.5 421635470.3 522972541.6 593973645.3 530988009.9 199434901.8 183519410.1 525877357.4 459294060.6 656137048.9 748835390.7 470582905.8 580780868.5 1009776725 781319914.6 961008624.5 567556418.6 636767928.4 429628701.4 882348636.2 552724821.1 505251951.3 458507781.1 544466186.5 519187474 506386263.2 490525934.4 80838863.67 67223701.47 70387534.61 149444502.1 159289057.9 159541631.6 185052667.3 188594320 604672030.9 262711865.4 343897348.6 323464917.4 557816289.9 655712112.5 510665105.3 651795179.8 470161051.5 603638937.6 685995747.1 731422849.8 1024750919 902125893.9 583625415.1 778931910.1 475514446.1 196245030.2 185279681.3 721958451.7 694733913.5 592003175.2 293923156.6 652939306.1 763826225.8 933114533.7 691892089.5 499001477.3 598256606.2 597385336.1 636498678.9 682836377.6 478208940.8 400665525.6 465981450.8 509377984.1 477892804.3 175983823.3 163524549.9 165241554 125627850.7 - - - - - 94.5455 119.3 4 95.0127_78.7 1317070.823 0 0 0 480794.6073 491056.875 0 74190.42284 938468.9832 711333.9096 728469.4288 2640184.983 5874670.444 525556.6649 562407.6377 1507055.181 1434450.228 0 442436.4661 680551.614 680697.5417 867763.3449 1882353.645 1017598.989 339141.6204 474172.9261 2391550.645 483090.0107 1159003.504 4448527.094 1189268.01 458894.1821 1207280.222 1072738.817 582973.3032 2088155.665 2122686.444 2443397.803 765159.2613 1037369.095 1642606.812 1427898.694 807399.4176 788309.932 519921.8269 508633.5579 0 0 0 1994905.868 1159422.613 2380047.739 440274.1395 409908.2077 620391.2104 481566.4964 629068.503 557351.488 535403.4513 1605810.689 706938.9729 756146.2942 1156746.254 3538140.248 563109.7235 631494.3709 484849.1832 870853.4396 775832.3957 1077709.887 781469.0038 729357.6547 410953.0342 413019.0297 857109.2672 1245585.454 600286.5104 645310.3508 558263.2759 847785.9857 736823.1267 704341.6577 804393.6778 1415210.285 656524.9799 3109842.922 810329.762 664087.7259 594906.6558 833838.3587 624501.2139 768891.8419 571822.3632 565877.0943 1610096.315 1267622.276 4641029.511 0 3796039.322 0 0 0 1246537.761 182659.6515 3577664.396 305050.6413 1083754.892 743445.0777 0 1234187.874 1960483.824 243762.1347 892168.7121 858745.476 942890.4011 392908.8001 333658.972 1323223.148 875388.7132 1142488.677 0 0 995437.8753 1283281.514 2531547.387 613662.0695 1097529.579 349240.1534 2779809.382 3282719.486 487886.1428 1732098.083 1560575.56 341302.4664 3039261.028 530611.582 355081.2879 750992.1156 563980.0445 393932.9622 240929.7563 280098.0148 0 0 2293666.875 1674628.22 1397326.033 328208.33 310394.8745 1587623.156 772040.8428 3190411.098 537811.8417 472299.481 741629.8861 669771.393 674520.7476 1144486.585 3032778.769 1000687.641 665376.9944 991258.7822 2755889.165 2462203.823 2841727.263 783444.6023 555607.3691 309005.5521 367070.9398 840204.0223 836724.0805 1108178.633 566668.0472 759613.0779 1178309.263 1021306.052 770359.5461 759802.3722 1037865.229 675465.3564 1455220.521 899425.8981 1379051.1 636375.966 915051.8753 469121.0596 438410.4452 1191544.73 875023.2312 1003733.114 564039.9298 C01546 2-Furoate;2-Furoic acid;2-Furancarboxylic acid;Pyromucic acid M+H-H2O Unique InChIKey=SMNDYUVBFMFKNZ-UHFFFAOYSA-N 95.0127 78.7 4 95.024_11.7 898660.7317 675864.0764 680243.6757 513070.1302 670635.115 558728.7245 540330.0994 501340.9401 562077.5425 703724.9276 781539.5914 623235.162 585056.283 486915.3309 481373.0493 352717.0174 480335.6063 550961.2254 557061.9764 776579.095 694081.5042 604157.4914 535433.333 511155.3462 723860.9144 654037.8036 1335648.95 485952.4985 410942.6169 366265.5077 567982.6627 540041.4274 637159.9252 702297.9994 477473.0897 700708.7486 694475.8747 652726.1222 513312.8368 577422.6833 601608.073 579264.6331 409704.6579 367468.1599 602703.4724 670276.7175 544669.9508 529903.4865 550172.0404 747490.638 577040.9122 723534.6672 658504.208 732307.0491 508088.0643 397211.4609 399996.1173 482998.9691 582812.0585 704587.6678 829309.6768 754647.8916 904118.4594 1164323.702 722296.4789 955207.2043 659188.0455 1039732.101 792589.8142 477847.1474 767494.7285 556372.7989 813270.8301 766242.7161 572972.9085 296752.3203 361510.4425 192058.3637 252878.8906 435522.9507 203610.794 329396.3454 383101.5521 613482.9082 518306.4584 523953.1868 709953.3039 581151.3102 488611.5978 487971.9977 643499.4121 558930.2775 802247.8671 587236.266 375569.2017 541478.1359 511041.8369 764671.9573 637644.3299 683566.3004 673774.3643 697793.3724 565486.5795 661135.4214 839463.3184 714485.6474 846753.4238 784582.6918 605752.7565 506586.0636 561149.781 372175.9653 464353.935 390168.1252 398327.7402 423432.0427 619157.2979 772486.3961 629843.4274 870674.4926 605855.4733 654953.7019 673916.4957 585343.965 785012.271 591827.4648 589710.2249 1088283.6 570974.5626 477008.8031 345359.7162 565871.9666 527781.9524 652381.4027 708479.5019 569509.6539 567563.6086 610606.324 633119.6153 545499.4046 513204.5285 441965.2574 349779.7233 315866.0624 274006.5808 518716.0775 497696.6754 564630.0399 570431.1922 608656.1419 585874.3827 706954.7312 661715.1081 839868.5999 442213.0805 514211.4717 496655.9628 490896.8059 278401.0044 512034.9535 709391.4275 572387.5967 502879.9649 541004.5119 643055.1694 534617.3554 632928.495 739045.9447 610424.7741 552559.5113 389612.2017 386357.8026 338292.9054 569908.4223 675657.5679 760228.9839 625587.0302 709260.6144 1350306.764 775276.8388 690930.8461 662696.9306 578930.1843 377297.9069 449611.0219 590434.017 717661.1346 571720.0153 611016.5708 568022.9755 584421.9225 C04002;C04225;C11514;C11515;C16579 (Z)-But-1-ene-124-tricarboxylate;Homo-cis-aconitate;cis-Homoaconitate;(Z)-124-But-1-enetricarboxylic acid;(Z)-But-2-ene-123-tricarboxylate;cis-2-Methylaconitate;(E)-3-(Methoxycarbonyl)pent-2-enedioate;(E)-2-(Methoxycarbonylmethyl)butenedioate;trans-Homoaconitate;(E)-124-But-1-enetricarboxylic acid M+2H;M+2H;M+2H;M+2H;M+2H Multiple NA;InChIKey=NUZLRKBHOBPTQV-ARJAWSKDSA-N;NA;NA;NA 95.024 11.7 4;4;4;4;4 95.024_98 2667508.797 993910.2004 930132.9165 1819401.978 1263576.347 1412422.591 3013120.727 2310570.62 2316266.934 1960822.034 2004061.588 1397037.64 2090790.387 2009811.494 1795496.307 1056776.111 1089330.089 1339477.369 1544341.278 1965967.2 1674475.585 1592310.963 2402613.28 2363423.294 1982613.702 1447661.057 2303450.151 1115464.257 1555130.689 978930.541 1250113.716 1430999.026 1706336.213 1847334.838 1665974.048 1957177.452 1764689.407 1244452.419 1825533.73 1951767.674 2019049.469 1357029.763 1161247.009 972983.6217 1076358.01 1368402.904 1542690.27 1217859.367 1134415.837 2543730.25 2419820.988 1175969.587 3024119.368 2077819.786 1389420.77 2083323.572 1830462.493 1899828.609 2362453.543 1080967.967 1999790.473 2484423.575 2027244.11 2235072.084 1378573.359 2221338.15 1713619.004 1815066.681 1812607.626 1802441.875 1425378 1646406.967 2434100.418 2316849.83 1319798.507 1531486.246 1340999.174 1318528.102 1219059.835 1056416.478 1015357.26 1048378.3 1014917.794 875347.6459 1668199.448 1631759.224 1906473.332 1812158.952 1822105.667 1122678.153 1779175.859 1129208.196 1541175.699 976398.548 1447222.379 1368961.754 1529281.384 2623968.188 2348926.681 1831366.027 2839536.918 2880091.153 1730769.978 1743576.377 2374239.964 1992548.32 1823850.516 1336804.063 1669399.002 1976502.643 1133415.791 1418713.413 1318890.177 1224089.842 909247.6887 1096231.944 1147031.144 1826678.781 1743982.007 1701984.419 1864743.481 2744789.257 1506150.876 1676834.926 1700148.892 1602955.527 1200272.202 1345894.037 1472089.81 1243651.242 1553892.273 1455422.037 1120316.031 900295.3597 1212958.257 1825341.161 1403512.447 1275205.856 1161300.12 1631870.273 1304034.478 988554.8503 1429048.731 1475747.023 893871.3985 1244490.788 1960743.218 1904954.652 2268569.078 2296090.288 1606421.486 1669385.828 2039933.425 1242212.277 1552327.733 1402952 1255506.862 1830855.706 1463737.814 1782929.369 1487446.867 1647771.947 2002706.797 1592478.395 1982823.545 3041972.746 1093894.576 2219844.153 1991695.839 1343609.016 1434391.747 1192514.806 878785.8794 1287510.907 1839977.426 1984487.66 1491023.243 1464286.123 2067197.963 1443331.408 1642974.453 1462135.522 1284590.712 1107330.289 1041006.593 975248.2605 1487245.621 1706695.598 1686109.691 1871976.355 1305647.755 C04002;C04225;C11514;C11515;C16579 (Z)-But-1-ene-124-tricarboxylate;Homo-cis-aconitate;cis-Homoaconitate;(Z)-124-But-1-enetricarboxylic acid;(Z)-But-2-ene-123-tricarboxylate;cis-2-Methylaconitate;(E)-3-(Methoxycarbonyl)pent-2-enedioate;(E)-2-(Methoxycarbonylmethyl)butenedioate;trans-Homoaconitate;(E)-124-But-1-enetricarboxylic acid M+2H;M+2H;M+2H;M+2H;M+2H Multiple NA;InChIKey=NUZLRKBHOBPTQV-ARJAWSKDSA-N;NA;NA;NA 95.024 98 4;4;4;4;4 95.0439_117.3 98896090.11 327674922.3 230344455.2 215449910.8 977971583.6 664366544.7 321434206.6 420499098.5 493741984.9 802385767.8 863128581.2 797498884.7 812634756 281992917.1 437344928 946492387.2 699875054.4 327589404.9 199482899 456836937.4 495706234 1052647385 411815995.1 434480271.5 934333781.2 904145521.6 419619578 553095613.6 693535449.2 554781469.9 635896719 549271461 830263235.8 422046131.9 661274922.6 766815677.3 588672657.3 651213294.5 392653524.4 501900158.9 494992119.6 858967503.2 903821188.7 719538686.3 919007536 912456789.1 221176960.4 217124182.4 246502996.1 131098267.1 116738706.9 118161250.3 303291486.8 316056720.4 758510567.4 394547622.8 478171780.2 596970847.6 626071023.5 668732456.4 290164571.2 457695571.5 830417623.5 599359701.4 862364244 437287631.6 516060387.1 625513421.5 644535194.9 594483450.8 429927826 686294897.8 239914199.3 202865261.2 551676989.6 920045573 575763698.5 294045621.2 536007275.5 748739037.5 454525871.9 545891584.3 926716804 1132407155 609930886.7 1030574238 789715079.2 615994571.2 546146670.9 1106461831 489978329.6 677197069.5 883531077.9 833747129.6 80786467.19 67369055.37 88650890.55 57543333.21 77538272.24 67978225.04 190670334.5 191162759.6 952529869.6 391631423 796048593.3 557092340.2 598719874.8 585634131.1 661643603 582859097.6 739543566 466064437.4 1017636905 702315592.9 427108895 564898833 500162104.3 612919438.9 697601933.4 631790975 147971446.6 138795701.7 626625710.7 560858876.4 787191389.6 881316507.1 572669217.3 674553253 1158184803 995978921.2 916629155.8 672530134.7 744558779 545850378.6 838595829 538190292.1 522860605.1 573860297.5 642971792.5 642562961.8 606258819.2 578922266 59685743.67 66626082.62 61264022.89 154487955.1 171905686 161681809.3 186913975.8 191839412.6 728629943.5 252560107.8 323150045.8 286684490.9 663464477.8 826996243.4 593233013.5 756146733.5 536053172.9 687318962.3 845059972.7 961665070.3 911279381.2 758592208 650550072.8 733173244 550053660.2 189736303.9 178665981.4 826376685.8 883616009.2 700197425.8 305987037.5 737524897.7 941953142.2 1008222970 751876923.4 580312419.8 668045248.6 723005749.3 806521301.7 699366300.2 582766495.8 465359409 629006445.3 630123540.9 595540711.7 191399626.3 173994702 168319775.3 128316718.8 - - - - - 95.0439 117.3 4 95.0472_118.1 0 22884701.3 15869625.7 14401184.16 95382791.41 87554198.47 27270502.57 49389277.96 47443089.43 92295505.51 79570276.07 68854795.89 67675309.57 66574630.95 34782710.3 80426877.31 54258705.41 32173376.73 49612891.55 37163789.39 57246462.99 95791123.65 40852223.61 35646932.47 77149506.1 69690507.07 41097407.24 54971301.84 57944712.09 54761871.95 54396117.39 45374379.53 74336929.02 51306702.63 54295167.57 63966707.22 54667817.97 54727415.82 34777235.72 39497170.95 43740988.11 65525144.29 78609831.91 61465858.85 86979820.68 79591692.16 14746953.2 12829593.33 16837600.58 16477274.04 14093909.76 14429349.64 28874583.98 30977496.96 71484740.62 35810737.2 43534397.84 51315620.8 54397487.98 60813536.67 27493431.18 43455847.22 55888877.12 50384609.3 71521936.79 42493508.91 48116309.9 56781386.86 58793944.64 56113239.79 39005518.24 60261969.18 24517945.32 22428636.59 49584167.88 83087128.19 51035469.19 28893831.83 47124267.81 65561142.44 45775742.86 46455875.22 81495639.7 94151958.02 51641043.16 105000853.6 81671595.45 55000211.29 48941549.1 100123246.3 46126756.28 64388077.87 78273980.21 80656963.3 12720613.85 12329540.44 14540459.76 7305930.516 8404851.759 7788062.636 20533332.98 19125678.54 63486708.83 36451505.64 67031196.56 49253349.83 58492638.17 55232995.06 57777032.16 52937207.64 66166881.65 36726431.71 95483097.65 67139491.71 37321531.72 49996984.04 46171957.79 55113203.15 65099091.74 56533894.56 18130170.15 14506641.53 54376893.58 50116277.69 73545915.01 83304051.84 54239183.18 62804765.02 90385290.97 95697639.69 89531679.6 62490036.66 73743904.07 49367033.38 81147527.57 46688542.97 45789966.94 49457585.14 57873879.91 56779607.12 59651117.71 56795180.03 7220974.762 6304769.321 7123421.93 15604283.15 16028526 16329075.37 19093623.74 19483685.67 69362840.29 26235205.61 31629896.38 30677287.2 61317899.62 52777599.58 51318975.95 72285041.71 51216419.62 71080047.97 76210058.31 82457767.04 77205159.35 75561789.29 39118984.87 70834765.66 51107395.98 18791087.94 18376082.21 81681303.63 75006678.95 59605941.48 30794274.28 76495158.61 80966321.15 77347117.05 78591768.62 54196191.05 50836858.26 64766897.95 76154164.61 61260677.1 52336635.87 42819457.83 60597206.41 52977345.61 55149729.8 17444023.2 16363501.04 16392949.51 13376607.34 C01412;C02845;C19237 Butanal;Butyraldehyde;Methyl ethyl ketone;Ethyl methyl ketone;2-Butanone;Butan-2-one;MEK;12-Epoxybutane;1-Butene oxide M+Na;M+Na;M+Na Multiple InChIKey=ZTQSAGDEMFDKMZ-UHFFFAOYSA-N;InChIKey=ZWEHNKRNPOVVGH-UHFFFAOYSA-N;NA 95.0472 118.1 4;4;4 95.049_53.7 5201084.425 5630247.479 10484404.1 9299229.51 5541717.589 5447945.208 1690895.329 1835998.21 3683638.654 2703481.604 2905129.499 2425982.979 12333417.09 2806944.077 2802209.295 4603744.862 4424128.844 1859751.526 1852228.456 2277311.32 2652616.847 3076065.906 2874264.958 1886142.134 4168602.027 4594388.443 3610398.062 2128807.114 2413471.273 2486260.933 2566624.682 3365971.321 2267025.677 1618319.819 2309644.269 2190418.938 3674522.924 3613076.497 1877265.858 2584916.624 2951181.712 5137659.824 2413644.075 2243895.477 3268944.086 4968177.835 7635520.614 9989703.319 10225990.25 6189341.794 10586900.56 10353348.11 5426029.115 4054935.786 1821906.812 1550449.367 3967944.821 2084788.491 947151.7356 3066711.322 4013496.716 1809075.785 2047011.744 3655635.703 6923598.525 6923883.397 850829.382 1103058.113 0 1796578.09 6559168.832 3767892.047 6396529.532 3369420.274 1261917.229 1552406.783 3861599.493 7239582.947 4443961.771 5234328.675 1637291.146 4992664.107 1934865.472 4938075.907 3999484.662 3209112.912 1245428.724 5598767.021 2314225.525 3763567.213 4870718.986 1741316.477 3162781.513 3539392.184 7574859.428 5989035.992 4465594.075 5313219.314 5726645.009 8062897.296 2424023.689 4356543.166 0 1089467.522 6461544.096 1644047.336 1289119.975 2247853.493 1383487.946 2319020.39 6032730.815 1211570.232 2258364.615 2039363.087 5723374.019 4433392.01 1164608.663 0 2669406.431 1495834.785 4397105.014 4250528.94 1837789.245 3414251.525 6284509.941 6723051.426 2241654.897 3173602.007 14724312.28 6129360.222 2492896.969 4460501.789 3731115.312 3368266.543 3458567.458 2059257.457 2424137.301 5260383.894 2326490.884 4757396.642 3808795.346 4182734.871 6152928.62 5455538.196 5714835.302 3217863.267 5214159.544 4036520.323 4609006.518 3800955.726 2139870.533 1336607.221 4650861.193 5464595.706 2690842.567 2340784.145 4041019.601 1744288.499 5347972.62 3418311.436 2489336.357 2395883.846 2055493.02 7186790.054 9980183.158 2370117.313 5572579.863 3920197.365 3911416.72 3837549.696 2656707.107 1368298.857 7131666.001 1783265.163 8590566.403 12109293.72 1419236.061 2530495.379 8355611.223 2984748.142 3219765.958 4723685.616 1945629.77 3969910.838 3480569.386 3998996.724 3194152.313 5223625.298 3159288.313 4067898.526 5385135.589 C00146;C01782;C15584 Phenol;Benzenol;Hydroxybenzene;Phenic acid;Phenylic acid;Arene oxide;Phenol M+H;M+H;M+H Multiple InChIKey=ISWSIDIOOBJBQZ-UHFFFAOYSA-N;NA;NA 95.049 53.7 3;3;3 95.0604_14.9 237916.4724 174588.5989 133385.6748 91197.96984 148966.5057 60635.31007 159270.1315 193693.1207 109863.3364 95593.758 143212.5842 458206.8846 178689.5459 158372.052 173737.1179 312193.2897 169389.3403 314895.1532 164843.025 170939.2334 160260.843 140349.1794 175277.9737 116661.6283 616733.7196 28786.25036 157999.2643 192918.1742 178174.1387 167354.8233 159609.0294 175372.3003 132754.7599 75051.46186 132814.9142 147182.4907 182684.0225 117184.3783 120701.0088 142016.2746 135571.0014 152622.0843 160726.2628 172694.7245 188591.8601 133305.1865 747842.8673 380354.1296 1601076.223 134338.843 115394.1689 116550.4946 183128.1616 148868.2324 169947.4103 182620.4133 185924.0455 188944.657 163266.3264 193337.6052 184885.9401 161213.2694 136002.0997 1502185.556 212074.4403 157874.2256 160444.0199 146395.6838 104754.0654 159901.6773 135833.4859 148576.2227 726436.9977 745548.3789 149710.7566 133896.7425 147090.2965 158410.5755 172559.4261 170578.8268 188398.5008 192837.2117 154142.3852 565121.7955 133685.6347 141946.0771 110604.8829 139566.6883 119937.7527 153818.7774 125963.7215 139167.8989 251668.1773 365546.2402 299313.1556 59428.82089 507011.8651 138836.268 184618.4432 154756.0765 166719.9369 138773.0616 155009.8671 138273.6829 125008.0603 677412.6302 153151.3096 160328.8539 146797.861 152499.9461 106874.5806 144809.5133 170824.0099 207449.4606 216536.7064 249190.7692 186537.7946 169236.1303 126153.4952 157934.2483 1079412.523 745465.6501 115350.992 142144.7125 93688.08666 194715.0613 170474.6861 154087.3432 154128.355 142369.0711 167106.4126 301329.288 162135.7847 84968.98195 126842.9757 180799.5226 152391.3855 162194.1662 114124.4985 161924.4534 135509.0063 157812.6605 47007.99466 44091.33327 1394408.093 147436.9783 157517.609 116252.5016 125804.7911 160538.6477 127561.3872 125815.8603 118532.7557 85029.70845 155365.9278 154749.033 161073.375 196736.6183 209786.3477 127603.961 195634.8076 142390.7026 134908.3525 159278.8882 137498.1184 117179.7595 124941.3939 1202008.124 1060972.957 171507.3685 199856.854 122859.108 166304.8468 157210.6517 110299.4034 105131.3665 150718.9946 127761.4842 218750.6926 113452.421 94263.97149 85323.46786 151306.5134 150082.5159 134963.2727 197688.569 174539.0507 141276.9713 26994.34492 1359789.281 482663.2908 - - - - - 95.0604 14.9 4 95.0604_93.7 10354355.48 24048764.55 19334977.17 18895556.98 8901136.04 8741614.58 2463006.856 3320992.454 5161979.068 7373199.666 6734914.169 19104654.69 14483044.8 6269633.492 5079235.102 6390024.088 5917601.855 2736347.464 3881379.343 3375437.597 4589165.082 7045275.554 5483896.065 6503904.977 8258486.678 8277551.85 5949738.188 4594962.765 7993271.044 3419000.95 6886349.742 3406157.211 5792021.439 7273801.992 4365489.998 10240757.09 8605166.59 6717323.68 2939364.539 5186925.207 5856243.467 7676101.906 5451995.149 3743245.239 7629399.52 7453962.137 17922914.73 17603457.84 24346320.62 26152154.46 21764250.93 21849716.58 5319111.119 5479876.402 7206184.083 4499150.088 5424308.661 4351087.394 5291585.775 9611492.636 4574497.591 6828132.254 8962020.69 5589874.691 5641292.502 4491897.427 3102393.443 6797146.25 6958620.437 7302312.731 4858664.065 5742302.89 4776114.625 4559069.016 5959815.647 5960514.734 5189661.543 4148278.763 4095173.574 5441126.818 4800301.616 4173267.516 6218913.602 7066163.129 5797282.4 19215247.65 6114808.663 4943946.446 4822797.139 7625099.116 4452879.499 5739668.534 8707833.929 8476406.534 16062048.16 17486567.41 18255081.18 22953027.99 19960669.11 18835425.42 3126807.141 3512565.196 5457535.88 3671152.082 15385922.19 3768626.378 5884818.233 3825628.915 5551907.855 8856135.862 7432613.575 1673511.528 7879028.977 5901945.832 5375119.856 2504814.066 5161148.331 4805155.974 6319313.913 7166151.893 2975911.229 3050784.531 6181151.916 5669414.244 4794612.466 10864626.44 4960023.697 4378779.816 16283357.85 14559465.24 7816973.964 8066418.163 6700500.953 3160916.948 16142749.94 3734468.425 5955953.304 5296862.03 4759973.53 4031205.867 7401301.482 6432161.576 15082285.56 14259947.72 20808091.04 22024058.79 17806319.69 17698944.69 2921403.453 2987584.368 4103896.504 2428481.897 4192426.429 2500451.119 5087287.041 7337720.729 5003153.179 11542006.11 5261093.688 6858186.064 7646087.014 7956652.003 5440062.492 3619414.528 6683413.278 8619490.087 4598083.368 2780688.16 2663344.531 5634880.626 5112704.46 4840310.9 2828276.073 9106495.952 12205721.07 10023243.14 7457948.42 4753752.722 10145991.36 8135728.903 10755373.16 6613755.791 5794278.627 3979614.98 7547056.952 5833712.675 6514099.578 16518892.55 18096122.58 18161172.3 20698295.16 C13728 4-Aminopyridine;4-AP M+H Unique NA 95.0604 93.7 2 95.0622_96.1 0 0 0 0 0 811796.641 0 0 238190.9501 0 0 0 0 0 0 0 0 0 0 0 262039.6382 0 245152.655 0 810287.1732 1069078.556 0 0 0 0 0 393507.9606 0 0 0 0 0 0 0 381445.3993 320041.1662 481986.9551 603125.516 393791.1742 0 915266.243 0 0 0 0 504675.1525 451809.31 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 645.8373413 0 0 0 0 0 0 0 0 0 0 298991.5918 0 0 0 0 0 0 1545041.673 777074.7821 0 199869.5116 270009.6503 0 0 51857.38303 0 934062.501 0 0 0 0 0 0 0 0 0 0 129812.5646 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320197.8209 772242.3648 0 454729.1022 0 0 0 1046183.014 0 5836304.334 700857.6553 525355.5435 340062.6136 0 778981.3825 201675.382 0 0 0 0 0 168862.8546 0 388715.1284 0 0 0 379191.4206 442673.1925 722031.0156 0 0 0 585019.8318 656937.9254 0 0 0 0 0 195838.6821 349308.4196 455795.7069 475773.3112 0 0 377463.673 0 637181.7861 0 0 0 0 0 0 319906.4463 518416.8985 436740.102 503958.295 612081.6462 0 0 0 6104830.988 C10140;C18675;C19780;C19783 Cucurbitine;Fluoroacetamide;(R)-Piperazine-2-carboxylate;(R)-Piperazine-2-carboxylic acid;(R)-2-Piperazinecarboxylate;(S)-Piperazine-2-carboxylate;(S)-Piperazine-2-carboxylic acid;(S)-2-Piperazinecarboxylate M+H-2H2O;M+NH4;M+H-2H2O;M+H-2H2O Multiple NA;NA;NA;NA 95.0622 96.1 4;4;4;4 95.0709_87.6 4488806.291 2202750.301 852245.5661 760565.7103 223325.9071 174887.5431 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 569539.1187 130354.7919 0 0 0 0 0 0 0 0 0 0 0 467244.6394 0 0 0 0 0 0 0 1115994.79 541084.3135 414797.7456 595318.954 509490.1363 481902.9458 448294.663 246370.4959 489658.5287 0 0 0 0 0 331835.3246 0 0 326747.3416 0 0 0 0 2924651.383 0 0 0 0 0 352236.7683 0 367640.6213 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327945.496 429027.6676 419952.7635 393396.4559 433281.4409 445687.3895 409771.1545 170509.1861 0 0 0 0 0 0 0 0 0 0 753143.7924 0 0 0 0 0 0 0 0 101800.7713 89197.26521 0 0 0 0 0 334018.0193 0 0 0 0 0 0 0 0 475276.1133 0 0 0 235335.9271 217920.1475 279704.1251 341616.1843 309059.8445 358777.8291 383523.8092 348253.6264 239801.1992 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 849881.9306 377757.063 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262659.811 162818.7403 378299.3788 341810.9872 381970.0198 651348.1156 - - - - - 95.0709 87.6 4 95.0835_106 1075111.108 463323.0882 0 0 770081.9295 520474.7624 0 260212.4518 2202468.448 372946.4548 1433114.645 2867196.206 2785954.155 648795.4069 291002.1518 550022.2443 705158.6709 0 234988.6366 205849.5229 0 796517.8664 1524085.93 1496331.452 391212.8647 467265.3359 1466218.824 0 157934.5226 194442.7538 443196.2033 738434.381 632949.1094 1666069.4 401586.5175 3305369.337 2090937.518 962232.72 218447.3658 1663952.417 377401.9166 827066.7945 0 110961.5623 0 447047.5714 0 0 15671.92174 466512.158 451449.1281 432207.0857 406851.2198 338821.7417 561305.4017 0 422609.9193 570513.2664 621129.3157 1021794.581 532165.0822 816436.7763 1232473.805 799578.5164 551767.117 575436.1843 385380.0902 766620.6223 968915.2721 813690.8985 611776.3501 648855.1638 355503.0941 330438.7445 1466702.231 579619.4027 561710.2124 399680.2886 419019.065 628265.8117 514328.9681 395703.1556 353703.5269 1143017.753 437725.3906 1128047.383 6175042.852 663165.2196 0 592472.1402 471943.9807 690025.9822 457538.6366 403600.5115 386460.0671 380996.9636 385913.1785 371762.6028 459321.0112 454607.4691 216310.5175 218042.2932 284117.1735 739158.6811 1918754.986 404538.9799 1145009.69 473499.3847 0 3771055.398 831842.1083 224677.7893 0 0 319609.6435 0 469635.5942 839178.0947 643033.3137 859709.2902 177697.3934 220805.0662 180720.6532 653705.4897 1132193.973 0 0 620447.0393 1529909.382 747965.6684 459134.2906 438916.3131 705763.9362 0 1240539.741 342711.7047 430482.4788 127036.7579 0 86744.0131 0 0 200928.5454 0 193209.6089 437695.5699 486495.6036 444109.036 386207.3244 373976.2674 469539.18 429936.3581 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330092.7481 0 1721539.228 1825687.324 2707598.065 2815179.555 2758825.523 4142883.944 3280273.069 3928389.865 2894210.84 3042252.839 1373165.678 1027968.013 1201269.146 1377261.085 155833635.5 2502646.521 1664993.46 1806304.928 1697560.784 1362323.867 1621162.528 1436401.332 1353761.736 1325478.469 1283091.43 2207015.545 1575431.821 3095022.423 2995943.69 1473323.751 1597198.187 1861850.146 1569396.305 1707709.402 1857146.634 1457347.784 1235372.736 1957422.321 1537972.853 1543465.055 1956011.475 1462709.883 1486140.017 1002691.706 1637875.663 3195717.565 3180086.633 4795249.15 4119176.169 4195947.562 6393503.636 C02502 2-Hydroxypyridine;2-Pyridone;2-Pyridinol M+H Unique InChIKey=UBQKCCHYAOITMY-UHFFFAOYSA-N 96.0444 36 3 96.0637_96 751706.2501 1435581.343 1107429.939 1265285.431 162917.2836 273117.1646 1355644.547 2709856 213770.8062 273055.0692 346046.5622 1317780.6 686158.1164 653522.4705 372663.1614 733805.3186 537040.6078 349048.4853 457511.6363 172231.9129 319922.1982 136235.6784 321576.7812 241297.1672 126854.7494 167944.4215 183268.395 0 345704.0674 0 231763.5871 0 272999.4421 415809.7427 0 1080370.587 575626.4134 214110.3902 1793718.666 74304.60011 456118.6948 520954.6722 212455.1605 310611.4499 522111.8454 0 1389243.965 1003874.91 1768554.84 555194.5983 467689.4328 456826.5311 322317.9957 291395.8381 331564.4717 849435.92 318345.1117 0 343510.8872 373022.7569 212728.9267 1004602.224 2441267.345 0 361364.7871 0 0 331561.769 360252.2813 287446.2951 2994669.693 906098.533 210405.2687 265682.6548 642795.5848 264612.6542 869227.7372 192973.2267 720334.1431 388838.3732 2550037.022 486305.8463 396642.3754 285079.5177 272804.9768 525009.7707 182291.7706 1326817.735 316228.2058 292204.1738 0 1102909.604 316142.4583 603741.4226 541453.3827 420861.9803 481075.1281 518942.8139 393135.2733 371920.9525 179194.328 187818.1623 69452.67598 0 395599.9482 633239.9014 0 0 0 352185.4368 1399322.588 0 248915.5577 1373874.504 1070829.451 0 679352.2839 2073055.17 123155.2039 1037672.833 112162.7538 97819.60971 243300.5226 1758791.844 286416.5345 396071.3962 0 0 554745.4823 384457.0897 309095.3356 325535.3492 2808476.248 0 616953.0346 168168.5942 153528.8465 873239.2015 818928.2991 0 0 245979.4347 440678.6418 490505.0998 437643.5105 263193.9042 343855.987 366382.2132 740663.1707 44430.41254 56048.41203 0 0 0 0 154646.3365 207696.4174 1880335.688 0 478028.6946 375546.5342 223778.0961 0 0 0 574889.5436 0 155981.2725 790460.8697 109228.2648 76868.64658 0 176979.6473 775139.9804 1627397.583 353719.2085 366990.5102 1838990.446 368622.0677 506860.3573 414377.7416 119195.3316 455490.2021 1017311.896 2923776.7 175247.311 231712.4416 254621.9897 257175.3319 340090.7901 622464.1148 C18943 Prothiocarb M+2H Unique NA 96.0637 96 4 96.0682_96.4 591629.628 1800365.494 1466181.056 1419043.603 397502.7536 616120.4435 0 0 122688.2684 0 0 0 0 0 0 0 0 0 0 0 176334.5556 0 0 0 309341.1955 743570.5616 98676.94366 0 0 0 0 0 0 886261.3454 0 411030.4605 0 0 0 0 0 0 0 0 1117682.451 445282.7537 1141358.627 1301599.548 1656298.836 2044055.75 1401991.065 1164791.383 154862.7101 45288.20059 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321805.2279 0 0 0 747469.3533 44213.95337 0 0 0 0 0 0 0 0 0 0 0 546080.5837 0 0 0 0 0 0 371337.4898 1233755.261 1159186.884 1234290.057 1255829.826 1312352.845 1085029.498 1079531.914 508413.4362 654505.4839 0 106187.9896 0 0 0 0 0 401567.7707 0 0 0 0 0 0 0 0 0 0 170155.1672 333379.3202 0 0 0 223553.3422 0 231391.8827 0 0 0 0 0 0 0 0 0 0 0 0 398757.2256 285570.3768 937974.7072 898812.9906 1221562.637 1075865.064 988326.5649 1020236.009 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 551509.0109 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1279948.319 0 663845.2839 238435.5485 1008939.764 1003826.17 1188489.379 1732678.755 - - - - - 96.0682 96.4 4 96.0731_90.8 710624.7062 3684701.666 3661117.448 0 1061045.968 1062622.09 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1008597.098 954900.8715 0 0 0 0 0 0 0 0 0 1808674.128 0 0 0 0 0 0 0 1990120.24 1062770.523 705175.008 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 446759.8496 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196765.2105 312084.2156 0 0 0 0 0 0 47546.04284 70960.23671 0 0 0 0 0 0 0 767247.6061 0 0 0 0 0 0 0 0 0 0 156729.9391 225960.5351 0 0 0 0 0 4374475.012 0 0 0 0 0 0 0 0 0 0 0 0 459841.1181 345329.7967 0 0 0 0 0 0 376897.9956 409686.0635 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369249.0712 436260.1029 0 979694.505 0 0 5191559.951 0 436832.567 0 0 0 0 364811.496 0 0 0 0 453796.7524 495016.1242 0 0 0 421007.7951 - - - - - 96.0731 90.8 4 96.0808_13 198859.055 156487.3434 178464.7545 141487.567 5146647.523 3337054.323 338993.7414 279399.6102 360049.8984 167100.9445 113036.8529 145239.8693 161518.0822 547693.9383 404072.6355 493878.8683 350169.5275 334026.5157 298261.1074 213076.8659 209885.491 295186.6972 520914.0583 154839.7765 2751491.425 3360811.358 198174.5601 518289.8992 464182.4174 584076.8698 549635.8035 327567.676 248759.267 446214.5051 245376.724 232658.3876 344725.0105 342144.2415 254124.5499 227035.2794 311416.4893 476292.0344 556275.1209 498780.0655 2817458.244 4119827.839 222166.782 167209.7342 225830.4175 80054.97215 78874.07812 66613.34128 2990485.626 2086496.139 235203.2775 249793.7709 261733.8879 193567.2295 168151.9249 93324.5482 30290.55377 58036.22509 55440.14959 216674.4369 311668.2256 408120.8197 51608.87906 19004.48923 0 1188404.411 0 0 2787361.479 2423267.229 0 0 143823.2502 1287749.6 1002853.346 808742.5541 273941.849 239034.8531 1130759.637 88204.39177 0 0 1020600.619 0 2468373.049 661307.125 0 5073871.298 4037669.268 3657655.065 109027.2968 60765.30751 19908.69226 39198.9279 0 0 2967348.063 2615632.158 171907.0405 0 25904.37027 1534779.283 55666.10636 135085.778 193044.338 265099.227 266783.0603 1651871.224 264731.8589 263862.2949 282326.8952 313285.7967 1803793.443 4267584.053 67289.32869 120836.4422 2817021.812 3583877.256 0 61751.16056 0 396486.7082 74181.45642 509052.0681 271685.3409 207659.527 172422.4919 67779.40526 0 0 83587.5936 0 2083203.74 0 0 0 3423663.88 3174034.634 131694.63 124423.3936 126229.5567 365723.9579 336983.8452 335784.9124 964632.1265 884754.5008 318294.0936 325798.5455 319038.1394 332242.445 327303.2281 356869.7949 383595.642 383380.505 381285.1073 346707.4898 334286.6109 317098.6248 5231231.073 4998515.214 6882954.895 330666.8401 327429.5755 1030750.284 1073330.815 353033.9755 349995.6215 349431.7073 337665.9024 307940.9 295972.7204 256894.5467 279190.0305 289645.87 289882.3384 278000.3959 262117.4526 259718.493 315490.5671 333465.8087 327547.7185 973459.3061 919836.0494 286854.0119 273281.968 277334.7475 339950.5477 C01407;C16450 Benzene;13-Butadiene M+NH4;M+ACN+H Multiple InChIKey=UHOVQNZJYSORNB-UHFFFAOYSA-N;InChIKey=KAKZBPTYRLMSJV-UHFFFAOYSA-N 96.0808 13 4;4 96.0888_12.1 2740254.497 712516.7365 156321.254 204461.4539 523141.8269 875246.2135 0 0 0 214390.9545 177395.3039 1381855.57 206409.8142 166140.847 461589.3432 166642.9245 98463.16106 0 0 0 0 1477288.826 1426944.053 0 600942.0653 541686.2202 187324.4477 197077.668 0 327883.6544 0 35706.69059 0 0 0 285807.6366 0 209295.243 0 0 0 0 0 205483.8078 0 0 89647.36606 0 0 0 97407.61005 130713.7572 421759.3502 218995.7946 21415.17114 23528.31477 0 87601.78804 700256.4945 129590.0029 183073.7642 183250.7534 2728843.897 223401.3293 173021.7946 32557.86842 86788.82335 0 165566.2309 0 44963.48375 144216.8748 705629.683 0 82004.75198 113678.7596 0 94878.95113 462211.9651 414235.1926 0 0 131923.0421 0 1161864.62 0 430259.0654 121286.1896 132789.3576 1690889.536 1129064.882 143787.2456 0 0 39075.6999 87619.00709 319660.3004 0 103173.016 119764.2186 136854.749 0 0 0 0 0 0 0 0 0 123601.8473 0 115223.9938 651504.7391 107738.1951 102809.3619 1234258.829 94946.09953 2792095.491 0 0 0 0 1074814.079 1219619.147 144213.8381 1284066.597 0 0 1671024.823 119512.7376 0 0 143025.4815 0 0 0 0 359477.9141 0 0 0 78548.4743 110216.1791 509091.6474 79926.39539 95442.75386 81072.77488 142939.1989 40096.91673 106138.7779 67592.87486 213647.2373 40545.63111 534940.3 184404.6665 110013.4388 78265.15338 117490.2528 380871.0809 405765.2118 73741.54332 839817.314 964630.7703 2197946.829 101114.1568 235542.8405 257930.6914 163113.631 84438.7923 89557.73571 91404.51292 309034.9433 79232.49941 419370.1525 1472753.913 129514.1397 128863.5886 100987.1373 96045.81392 340302.0998 55244.84319 588428.1468 90572.10158 156526.3306 51323.06823 40882.214 61155.58562 67678.99937 94496.32647 676751.758 - - - - - 96.0888 12.1 4 96.2715_38.4 5359717.529 0 0 0 1404304.655 1146518.234 679136.0601 1450094.351 1509395.952 1655834.913 1074931.237 1080194.065 1668515.353 1514616.881 1733308.012 956429.7886 1337581.538 1391799.097 1460394.638 1271502.514 3478231.858 1071806.799 1823658.812 1421181.98 1307924.101 1792604.408 1961511.425 2722327.133 984738.4029 6901581.542 1832294.866 811276.4114 613679.79 1942851.457 9602193.529 8876017.286 2771465.854 2159142.658 559661.3149 1978114.717 1671840.436 2313127.79 1100027.713 2239095.58 1394530.572 1636210.758 0 0 0 3523459.284 5941973.122 5812249.276 848795.3709 3860338.022 1265019.209 1167508.286 701343.409 871952.6906 3187441.374 2314194.375 1107166.562 1851181.107 2385706.998 807443.9895 1693326.288 1417575.935 1942838.154 993201.542 7649264.394 1750506.162 2294179.045 1480059.488 1075550.85 1326406.712 1745405.742 2779611.071 1681559.264 2509427.238 1746189.921 2502550.237 1902745.43 2152198.335 2285961.772 2391009.747 1930617.131 2612179.776 886343.4703 1562573.887 2226170.245 1065457.382 2304715.961 1697316.693 1267055.84 1260667.902 293445.9216 1254341.719 5502453.406 2080667.217 0 0 0 4839437.081 1719153.529 434923.4236 3191196.975 1229158.715 3114268.549 2634399.938 3477095.215 4623256.804 4870068.66 726139.8398 2354306.357 2633297.069 910705.0543 2127824.217 1185230.645 1319721.277 897894.5193 1975515.697 1047955.753 762076.4462 2465704.577 2801225.628 1025769.514 1928728.16 2407614.339 10967624.06 4364277.097 993432.879 791135.5025 1722548.915 1430188.607 1464788.832 3656115.053 1748814.246 1133025.532 2194394.506 1251567.422 3093616.44 739142.8642 2089368.42 1721835.494 0 7688806.849 1360753.117 365459.5888 443960.9813 369040.4209 814702.0875 1995494.21 2072027.402 1199923.834 2283103.983 1851981.141 1839366.7 5636965.884 0 2409180.878 2627361.658 2689887.583 2278896.057 0 0 0 7266165.816 1480707.041 623153.4318 1623891.836 1251662.727 4710181.179 2622867.48 1055984.442 1220105.433 3877923.258 4247719.772 733333.8744 1482221.98 2115626.277 1135680.403 2802590.411 888521.8204 1301924.392 1488130.174 1865719.038 1404588.32 1451746.837 4789600.587 3429848.032 370317.5963 1529290.168 - - - - - 96.2715 38.4 4 96.5148_288.2 2655289.598 2131048.821 2547608.276 1773451.044 4390327.966 3586953.678 3641095.597 4437951.361 6398181.728 3291403.217 3665183.941 7943509.112 5086670.903 2919461.166 5014209.457 1308937.04 2076174.935 4860907.05 6422104.906 6461613.569 4479472.554 8005783.619 6410111.247 8995244.642 3424044.409 3949691.326 4384001.157 1327241.062 1700675.713 1925482.639 3369976.733 6628395.421 6020250.247 2525821.091 2053872.048 1931911.648 3491275.53 5344893.688 4943479.784 3174426.451 2657764.734 4623944.589 1159510.036 1403468.191 706326.209 2174475.176 1872838.489 4778597.219 2944224.975 3809740.586 4023434.328 5347841.025 7178331.687 2379681.325 5005166.666 2985409.751 2999080.872 3219553.922 2585541.25 3252521.08 4102039.097 4229680.041 9743754.547 11736764.05 2128530.961 4502526.936 3850098.594 5003533.662 3299930.563 9228744.753 3237872.682 5320668.098 3065545.786 2992860.008 2874555.929 2789946.026 2772512.089 1472588.206 859429.5723 1829606.863 2090800.687 3441692.651 1218826.074 1967102.272 8464443.724 4665344.682 3398372.363 2756093.674 2747629.007 3773843.079 2658318.369 2959299.874 2800444.708 2183913.501 1421203.519 1854482.147 6337423.146 2263639.556 3794657.757 3187835.115 3260761.004 3161463.051 5093263.697 3163681.694 3232159.278 4506467.133 12408318 7374483.535 6852730.315 1783880.959 3917662.701 3541434.256 2782829.002 3254445.94 1176866.382 1298820.297 2145862.746 3038765.204 4371269.249 3521556.396 2744616.949 3006601.991 2912812.613 2056202.134 4528834.124 6780277.159 4166182.338 5066062.751 2567696.352 1387976.543 1183635.34 2209506.02 3709644.494 2843974.971 8763174.835 2793255.06 3877715.045 5801618.573 3132855.638 3236695.02 2948604.491 1291263.689 1766483.344 1361438.844 1571607.806 3052702.13 3338338.984 3061342.741 4589164.082 3938478.596 3691768.887 4990645.743 3647362.835 8746639.231 11939778.65 3743422.291 3774121.395 3830763.695 3144412.908 3869758.267 3191608.816 4250708.212 3302350.568 854339.1891 3781958.896 2649745.764 3167984.158 3501294.248 1905621.111 3214823.574 1332197.764 1315045.387 1487248.768 2457569.439 2224610.071 4169577.393 2748926.868 3083229.663 4066322.657 2579766.36 5216869.8 3148284.927 3970368.013 1250186.395 3025359.666 1829427.117 2713354.361 2372467.797 2565731.625 9097862.083 3774662.81 - - - - - 96.5148 288.2 4 96.9045_57 1179384.025 1332940.952 1261484.056 967461.0561 335354.5217 1165926.027 0 0 0 0 0 0 0 0 0 2823877.824 0 0 0 0 0 1950735.074 0 4137189.293 1113901.556 1124849.397 0 0 0 0 0 0 0 290758.6649 0 0 0 1610140.951 0 0 0 0 0 0 0 1808359.337 851248.7568 806396.3887 1394723.5 1099988.963 910417.1372 726776.499 1914563.041 0 0 0 0 0 0 0 0 0 0 0 0 0 5151676.679 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 894910.0008 1129679.777 1020992.866 1113374.41 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2243202.289 0 0 0 0 2121515.59 0 0 0 0 0 0 0 0 0 0 0 1286885.554 807716.2593 1226993.953 1235957.586 1138157.201 1234123.198 0 0 0 0 0 0 0 0 0 0 0 0 0 4789293.383 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2154465.157 1207058.937 1153309.238 1191610.402 0 - - - - - 96.9045 57 4 96.9218_57.4 107749394.6 269802272.9 259883761.7 251826739.2 111798427.8 111494294 98902097.02 108689588.1 88569707.96 104947393.6 109670777.9 101515953.1 103646958.8 86168624.6 99234496.03 106420773.3 105710921.4 102593925.9 104872454.5 88743202.58 96753483.32 118364714.9 107737022.5 103910299.7 109162566.1 119325827.9 95340769.1 98628369.42 102709206.5 106246538.9 88777999.68 107005905.1 84321118.2 95724032.11 106691998.5 89386479.15 70427539.09 111916926.1 98219934.7 104836130 101136665.6 107468526.5 124989332.6 99540918.84 119782644.9 118640662.1 277824124.4 276793267.4 329434147.4 288316598 291467792.5 269595229.8 109546040 104645609.7 103770351.4 112535170.6 113339695.5 117676381 113903991.4 84448974.53 122685020.5 113866260.7 122341444.1 104750607.4 97652718.97 112593423.6 100214011.8 111804398.3 97547989.4 100705113.5 108906233.2 112126178.7 102406525.2 100744285.3 89479923.36 109552217.6 122599754 83149745.94 86125858.07 100110370 91355866.07 101158770.5 73035743.85 104933783.5 98386194.2 99123538.89 108041658.4 95695556.11 101157982 97238769.47 92979684.35 97881394.65 109610463.6 103756181.1 263286792.5 262671386.5 298465424.9 288757370.6 289009134.6 283784310.8 96898140.3 98844884.45 98101550.77 89796796.56 98795339.85 98268730.84 91832808.43 129952683.4 91219979.59 89255560.62 117476420.3 104904765.2 108868720.1 92092294.73 100063260 108265889.5 98867585.41 102268868.2 110630884.8 106835542.2 95926096.82 102799283.2 88280526.3 97402926.19 115202159.8 98267610.92 107704198.5 113083642.2 123220479 108880403.1 109132838.5 102534493.8 110974134.9 78650324.52 90439976.3 103125135.5 97657995.1 95980297.88 127111919.6 111171367.9 97155858.89 103215082.5 266089326.9 261397853.9 282520495.4 266992605.7 263075135.8 269013713.5 94924152.33 94624557.23 99509405.36 88668374.64 118427812.6 101341862.2 95791712.66 98267495.99 103306794.1 101665048.7 114472258.5 95383858.09 100862803.4 116110424.3 96242178.85 101970931 107600945.7 100115826.6 104051742.1 95647913.93 96648163.11 102599850.8 113146782.4 101942562.3 106660429.8 95788016.43 105721677.3 105728543.5 104497106.8 102737824.1 104890255.5 95333787.43 95168442.79 92249072.61 105699526.8 106887310.8 100110768.2 95482307.67 94593191.69 281152426.6 276267746.3 285738552.9 116400412.6 - - - - - 96.9218 57.4 4 96.961_281.7 1486721.607 1968777.651 809274.8093 0 909375.6184 1008404.055 862675.7661 1270744.547 2149036.953 836155.8626 1281722.262 2218789.852 844588.9145 1488788.043 2562607.986 2222396.713 2040633.822 443927.3092 1786247.897 1702278.528 1078760.759 2280570.152 1189785.188 1823819.832 2398653.358 561533.0604 1012586.643 715074.625 1577967.036 2083382.408 1821883.998 2633571.072 1881416.257 551537.5594 426235.0947 398902.9907 2219946.459 1994171.989 630398.7983 1255668.221 682946.7258 2418413.167 804971.1515 788409.5262 1860610.35 834706.4982 0 2038469.242 783421.9508 739425.248 711021.0524 0 757461.0605 602124.7813 1361365.812 1002590.749 2202246.922 1107022.807 1278356.739 883985.0988 697123.5676 2766347.871 3735570.88 3698934.296 809677.4342 1089431.9 929891.8404 1619397.588 944996.2369 4077935.939 744533.8246 771891.6397 933041.1446 424492.241 736522.0801 651816.0619 1402872.071 909794.7872 753820.5172 1256446.648 1533303.286 3031020.332 1539658.734 474570.3811 1083848.447 2295746.671 938386.2118 686749.8449 603591.9533 681508.8129 935451.8677 874959.8722 758302.9879 1173893.677 570081.5925 0 742315.8422 570151.7877 880901.6211 618470.2872 694559.3378 600456.0951 2910993.814 730551.9024 770447.6403 2041204.929 3399310.089 1110578.733 1969289.078 0 3590915.122 808007.2211 1864616.643 2363379.889 710428.0836 414037.0552 1109178.81 1153471.523 1804676.008 810061.15 307819.6471 776737.3546 703534.7472 1054121.669 1347668.175 680210.1767 705346.7943 1875337.774 1506888.205 851457.3817 786303.9869 1188983.276 2163813.225 595427.1577 2065930.013 814020.6115 374362.1402 1924071.94 647988.1343 2805257.808 856909.8583 762081.1669 1118685.415 0 552448.1647 833925.2912 0 0 402375.9263 754132.5488 3498772.419 677836.9609 817149.8891 1794417.042 1908691.948 874512.706 2099788.047 1933162.548 0 974716.5785 1188212.944 943644.5361 207863.8709 121119.1206 0 602629.5389 0 935840.6666 843673.321 3730106.826 1936572.669 0 774631.9282 740896.6026 1124291.23 961685.5751 643103.9069 0 1214494.238 0 693375.4133 681196.2715 1905763.43 671994.0264 1843921.775 814606.7028 665308.4684 0 0 3388408.2 1213133.544 C06791;C06792;C14039 trans-12-Dichloroethene;trans-Acetylene dichloride;cis-12-Dichloroethene;cis-Acetylene dichloride;11-Dichloroethylene;Vinylidene chloride;11-DCE M+H;M+H;M+H Multiple NA;NA;NA 96.961 281.7 2;2;2 96.9719_14.2 454628.7591 0 125737.7383 152315.6297 168755.0144 169460.181 175743.2333 170363.2413 181062.1954 213758.7816 208168.5086 173706.589 152051.5699 176516.6808 206788.6903 127739.3358 183461.3933 170256.5902 192584.146 177704.9499 216578.5415 155026.9257 156158.3948 163101.8988 164475.6745 144033.6991 164460.5681 154042.2908 136076.858 148871.3714 144379.0313 201716.8689 150490.1728 164325.819 172765.7626 161590.2017 184851.1817 190313.9567 185036.084 164041.2145 159961.279 142432.1189 143561.171 130531.3 140018.4189 162127.8384 95968.46962 129563.8864 89197.32963 156030.2752 458426.4746 0 174570.3209 152149.4141 133361.6702 133362.4371 165026.6541 181673.0482 209960.4917 175011.5253 202165.5386 192379.0305 192708.2723 163015.4162 220589.5317 207094.7077 167103.8427 191017.3294 194549.5213 180832.5613 157526.6894 179170.7593 162037.4044 163020.0174 182083.5779 176043.4734 163062.7063 154345.2116 177382.4242 115021.777 124220.609 104998.5624 181565.1755 196153.5526 209194.9023 212571.4201 140677.5867 159782.0469 171956.0694 167239.8339 121983.9119 169332.3598 171459.3948 178206.2956 126081.7965 0 120195.0656 116729.8716 125115.7685 93342.47663 128169.4447 176463.9614 109912.644 179612.1761 156164.9625 144223.4153 264467.5633 195737.2597 190073.7361 98852.06147 189967.9033 245879.8781 129732.2576 168888.7529 162730.3664 207412.7607 154047.4682 169233.8601 199238.1113 172113.9369 198991.7256 211099.761 178213.7597 175799.2639 183187.9054 191198.1583 185495.7317 95577.51663 169612.014 146166.0553 141393.5359 197112.669 167635.4907 161570.3877 171003.319 228940.7596 208468.998 167007.1863 186595.0551 141577.5931 193219.441 188684.5226 127427.7778 0 116646.6276 0 77110.89054 83089.91715 132466.277 148415.5401 179952.6923 168115.6163 186532.7109 118167.6001 162939.0374 148135.683 152024.6074 175027.4137 94621.95401 175103.7384 150596.2454 229613.5823 163869.9908 166568.8732 0 125771.5118 197154.3033 231682.1371 161575.0581 166701.7924 122759.0232 161932.2784 167251.6417 168684.1574 246357.2452 227467.6645 241406.0058 190594.5341 172144.2098 150946.1967 209498.6529 176849.8602 211668.4547 132405.0096 162396.4571 175408.5179 150970.5998 181927.2691 120005.3636 177734.6035 134719.1533 - - - - - 96.9719 14.2 4 96.9719_143.9 700646.6974 0 403218.1366 340827.6005 390404.8153 213349.249 709276.0968 742358.4161 268260.4298 974145.45 913557.5119 640701.1133 946693.9881 934423.207 712603.9515 486456.0321 716796.3733 1012778.484 469135.305 672875.6371 677688.7986 578180.2849 431182.0245 694304.7579 878679.2731 708456.9438 984685.8827 787407.218 868391.6535 837712.2721 894629.0786 917811.6191 1216315.303 956344.111 956336.8253 934170.6368 1064397.51 938255.2306 807192.6899 806918.0199 1235884.633 978955.9401 869732.2181 1140536.97 900975.8752 748323.6861 0 580547.1587 0 420969.7492 0 0 601854.4198 840365.2734 895412.2075 812776.4938 966592.1138 762693.7033 782215.4031 1071247.234 808324.1624 625849.0342 991235.8946 946836.0808 1026033.192 1586364.321 716713.3277 970690.9661 1019872.049 1078048.44 780200.2165 784355.2771 688088.6527 664366.3715 879703.5686 1040709.102 510667.5223 566785.1852 605058.2934 650808.6899 804918.8098 925239.8194 581311.0746 782927.5069 917599.4478 976420.6511 795714.1055 887270.7111 933891.5448 758544.1843 1012925.573 727855.2394 970831.8828 621711.3902 364125.3367 0 1035620.667 408665.4023 719398.6429 506544.0477 691794.8047 790093.0422 912311.46 966570.9785 816747.0064 846749.1265 1082704.453 1363281.552 315599.1947 903367.027 1013595.322 1086441.74 1219875.88 891999.4283 786565.5514 798522.6383 598835.8548 723242.7584 723322.5581 642242.6115 655488.9358 655259.8334 827680.855 741920.612 1146748.876 708996.3634 873600.4448 735528.4829 569980.5339 796945.9503 657698.8732 788664.7989 818201.8496 1009410.128 922418.1373 705023.1097 834769.3009 763136.6114 579494.2907 970267.5074 608133.3801 1043221.612 128737.4273 0 302770.5318 0 466754.7337 293693.7083 741403.5903 718425.2485 755843.4057 1143921.405 659920.7374 1636333.97 773750.6241 750556.2679 815271.5644 846261.8045 1056560.541 910410.622 798363.2263 557816.7064 743260.9414 455959.7883 0 1430622.373 838072.6255 765114.5188 790813.8967 631994.5494 619738.7137 913613.9661 714332.1488 636679.454 700792.8898 850862.1656 976698.7266 1032506.782 988566.1088 700646.8939 821121.4569 742254.6124 809290.5736 646209.4119 771328.2837 574412.1961 577923.1744 383050.2848 235569.8294 551064.7677 721370.1202 - - - - - 96.9719 143.9 4 96.9719_291.4 1034294.089 0 751407.4963 430579.929 874540.2039 695866.0467 661994.7101 1000179.306 942276.2526 424752.456 318647.567 685142.5405 391293.7258 444602.9846 801874.6451 474731.764 677334.9593 854435.5817 797974.0484 726935.2563 332293.1493 374497.0519 686445.6573 705845.4892 612506.3184 496200.5422 745359.8798 389108.8522 413727.0659 692841.0555 485842.5618 671902.2304 635645.8683 431069.3076 484595.2793 317661.9489 336897.8265 266471.3195 295383.5727 558571.5257 441698.6524 558997.6174 400125.252 708997.2905 477113.0041 296227.2391 0 387880.9698 0 693875.4783 435907.8115 0 535271.8965 430531.0882 693577.1867 812721.3193 678536.4374 677993.824 234155.3372 805213.7078 501194.0935 1044444.253 861297.9875 759711.4846 514248.1774 720794.6489 470154.2695 716064.6494 438981.7095 1221260.029 399666.6655 275934.7507 327091.75 420618.9114 507656.5907 446689.5191 738146.9753 284344.1654 370421.3314 510982.6508 666750.275 1152793.004 305980.8773 434451.1788 569396.7406 514197.4897 371964.5707 435610.0669 504187.5841 523552.8314 620360.4704 395104.7741 542909.3269 354796.0328 313399.8765 0 261143.4285 437760.0897 387566.3407 261750.803 331038.1416 505178.7418 992953.8507 662907.4557 272563.9697 800185.5373 738018.0325 1320633.3 760203.9356 445709.7793 620808.0381 663253.7327 737271.0761 796857.0474 614280.5883 546240.1921 402678.1772 412348.4573 732832.9456 377607.6405 409544.1322 584155.7899 679454.0532 373161.3064 579964.1982 433999.4013 371724.3866 542402.2174 457381.2982 526168.6509 445629.0389 341589.6576 637232.0138 645817.264 655782.4407 395708.1664 532188.7748 490654.5398 394785.4809 631371.6436 318275.548 544555.0065 471712.9322 0 372100.8872 0 288455.5596 401412.914 638530.2376 640849.6095 508564.7472 784458.3074 292325.5377 1213446.81 499565.1589 237979.6366 742268.6097 757609.7941 884313.1831 576236.0668 184714.7498 487409.842 0 0 0 530311.7947 646779.8972 359409.1471 412169.206 536280.1994 524260.0647 613624.359 720296.4062 319139.4798 580360.2317 403585.3583 692652.3125 645345.1931 709332.9087 399833.4984 651280.7994 342795.9204 812048.3283 479223.5629 750767.3591 550836.8839 528684.733 518729.5617 180308.9184 690876.3287 690623.2499 - - - - - 96.9719 291.4 4 97.0009_114.5 0 3830022.783 2933240.969 2864451.231 25512053.65 25175740.63 6527899.438 14716603.02 18997757.05 27808204.82 23828650.87 22307170.5 24496451.55 21546021.85 11738384.71 22732531.57 13307452.77 6925932.767 15841273.15 11272648.45 19228881.12 31477563.42 10156742.85 9553853.355 24377718.45 26443309.34 14588473.07 15756554.97 18949106.46 11696500.43 12461450.17 13222913.31 23379025.37 15294867.3 19145483.32 22272731.4 18163021.93 18682168.7 10509308.54 13288263 13826187.62 25562976.31 21889604.4 14450075.64 21637447.29 24735634.7 3561704.554 3249030.04 3966962.012 4450023.593 4012223.079 3997984.144 9327862.637 9981326.323 22313562.12 10488284.73 10851962.5 13843042.83 15992832.33 17853870.18 7578068.218 11583417.54 21183842.15 11074482.73 17327783.72 10764049.37 12339165.68 15397707.66 16798742.17 16278202.04 12094379.61 19269546.11 7281640.781 7092364.15 16313126.01 30515519.63 17021245.45 9150798.751 13504908.51 20255220.72 9851347.783 10525747 20769518.64 31026508.71 16636242.91 30966038.11 22336577.32 18017951.31 14954952.35 33547354.13 13464958.78 20935710.69 28973116.28 28203487.73 3620909.482 2903944.393 3702876.432 2465183.679 2761515.288 2763820.327 5435539.635 5325533.972 25610625.32 10362061.43 22119610.2 14825171.29 16513143.84 17661945.53 20131019.96 15990080.53 20893110.13 11572926.26 28399700.29 17755629.84 8533977.375 10557124.14 11475557.42 16825203.22 19117583.52 16944865.99 4831409.783 4485657.751 18294286.81 15378843.94 25849642.13 30685869.95 16826899.08 20349145.19 31702804.14 23683528.2 24214390.94 18182954.68 23109138.62 13475533.9 26626430.56 14971832 13329559.31 16271499.73 19284067.84 13844240.34 20353271.53 18384734.29 2736694.191 2214372.431 1867898.601 4070016.051 4653425.955 4706997.248 5559734.658 5841588.931 21449688.83 7452600.026 8804590.748 8275662.329 19361479.86 27030443.21 16500572.64 17423741.11 11881061 19259061.71 24279387.09 27722605.94 25507842.61 21702976.46 16135105.31 22487506.51 14867973.26 5973928.316 5982478.552 25349450.55 23115245.92 14247925.51 7058283.247 22276725.63 25421225.34 29937227.02 23326591.38 15426042.08 19469099.44 19131161.25 23711855.47 21126045.52 16436986.86 12579133.01 14065384.34 13685798.68 14909015.07 5121436.363 4812809.345 4843151.564 4227064.719 - - - - - 97.0009 114.5 4 97.0284_265.1 655925.3625 875313.9455 1049901.55 852563.4486 1366043.886 976252.039 697387.5191 831170.5328 1014337.73 812789.1244 719745.5589 815480.5257 919975.5618 741973.8477 715194.6586 797464.8767 568226.6887 446820.7569 481745.1658 247261.1348 538606.5909 602746.3595 542409.4199 696603.1389 1024854.779 1314946.241 763899.6508 884845.0462 622435.9582 2209119.129 885193.9859 737314.2875 960831.1453 728255.2032 691159.4654 1747458.511 938979.829 583153.4068 367102.8447 1199846.854 805972.6521 976377.7854 605083.4815 689895.5934 1236892.934 1388427.823 979653.6007 817879.0526 847589.9227 897440.6076 1682696.349 518602.5359 1095386.153 1208062.53 927757.7453 677970.2344 1259755.41 950006.9107 970305.7644 1090177.06 1033894.732 1425834.519 1045861.478 1130002.338 855483.379 599249.703 600912.2032 835450.8805 923655.5057 729089.711 730092.9822 940300.8543 774928.3264 644459.7942 898214.8873 725883.0907 730741.1131 559034.5112 780693.8061 529224.9282 1316012.582 800052.278 633720.8715 693211.6693 790268.9046 758285.9373 319428.4268 532796.677 313900.0773 717871.3491 739341.7956 949518.9629 1044632.175 821741.3578 736171.4292 786690.8668 477908.6447 471707.559 737195.1537 619516.579 689258.2108 440485.6097 884876.1242 651253.2656 873664.7197 920020.4509 1111966.645 418395.4393 890608.2435 2587533.58 707054.9142 974342.4567 661649.5788 663780.3514 674893.0888 527228.0791 730033.4506 858761.282 896733.2173 832113.5653 751155.4507 676513.4771 630000.3141 672230.5299 1138094.183 632733.6085 709429.0897 943013.4971 909298.3914 1255071.932 709553.5117 969726.8709 773116.846 894131.5997 1000594.054 1002912.367 995555.8689 432065.5391 874657.9195 876456.7791 1086773.541 766241.3499 463448.548 905144.5819 920446.3152 597518.8911 913117.8093 677847.353 573517.4101 862819.4753 718532.7905 521882.0516 967609.4862 713591.2641 1023454.236 772741.7014 1377772.222 2209305.926 543371.883 609383.9804 903855.6954 1376485.637 402540.2926 344827.7585 857979.7829 1002649.921 1053373.169 662077.4186 717834.6642 801127.5834 1025327.37 683527.5099 158724.5724 926926.7236 1111508.705 1535453.607 895348.2609 819202.0605 574068.8037 721044.8222 989324.384 834632.2937 1038535.598 1259244.753 986588.4322 903087.2597 959363.4191 577238.4574 993213.5624 233808.872 692920.6897 C07090;C14279 Protoanemonin;4-Methylenebut-2-en-4-olide;cis-4-Methylenebut-2-en-4-olide;Furfural;2-Furaldehyde M+H;M+H Multiple NA;InChIKey=HYBBIBNJHNGZAN-UHFFFAOYSA-N 97.0284 265.1 3;3 97.0284_50.6 1426322.651 436860.9301 1186750.692 487150.3908 3100557.629 3014179.207 1904847.211 2878944.336 2635501.724 3439823.276 3460164.307 2369162.427 3589258.37 2759332.749 2926015.669 3209614.675 3021767.952 1247166.033 2554981.1 7008961.318 4262175.076 2480103.808 2771131.813 3195921.05 3952258.675 1937807.315 1260502.856 3530125.968 2267073.938 2352095.076 2310801.669 3778544.185 3529757.282 3045357.512 2438961.855 7569705.111 5813359.516 3031017.166 3762768.617 2247675.074 1960398.05 1902278.844 2069147.212 2876407.2 2940574.075 1880094.659 600636.0928 1181445.646 337605.2993 280589.1084 1369948.027 811699.5106 2627603.886 2232004.581 1620312.921 2753561.932 2673248.107 3189789.351 1960628.042 4815438.338 2860265.183 3836069.987 2650125.683 3676225.371 3974103.798 2975992.274 2452986.761 3576763.348 3773097.666 3156598.694 3791340.946 2515939.816 2663878.091 2942931.669 3721539.331 2869814.046 1943578.474 3615954.4 2837531.449 2336312.03 2317103.728 5511049.882 2486158.57 2800064.369 3731551.02 4019678.49 3892641.077 2856989.384 2852470.03 5506656.182 2535988.325 3083562.328 4316261.215 4855772.422 0 0 0 0 763677.5454 662417.3696 2489815.267 2533502.281 4406260.117 1795747.014 1677920.502 2148743.455 4740703.077 1881581.531 4076851.377 7682969.472 193757.8067 4788562.747 1097133.954 4508554.241 4137772.142 2190121.729 3359047.615 3796539.182 2601932.772 4064047.979 2607994.971 1840293.837 3567753.397 1551961.788 2961350.925 3237886.841 2246977.974 1335331.648 2352453.988 2532906.84 1798155.462 2871815.963 2336528.384 4529445.954 4326540.812 3669882.861 4117534.852 3203157.43 4366370.096 4273474.189 3638120.828 2927449.024 123863.6391 270709.5017 287328.6762 373599.1104 908054.1465 385974.5995 2192583.97 2310809.38 3628469.749 2941305.226 4231435.208 3963148.034 4511316.756 2600886.43 1337475.716 3857928.539 2863164.385 3538766.54 3218204.668 3363535.736 1075316.444 1008544.278 2506866.418 2827430.79 2082086.032 2978368.017 1425569.688 1257337.915 3004900.924 2742551.958 3028231.36 3979972.511 3884335.094 5754287.126 3567854.49 4699691.162 1562742.221 5394936.209 3439878.645 4335297.836 1464224.714 2666462.42 2920643.516 3042120.405 5577546.433 405849.1928 876040.4323 689389.9465 1241724.282 C07090;C14279 Protoanemonin;4-Methylenebut-2-en-4-olide;cis-4-Methylenebut-2-en-4-olide;Furfural;2-Furaldehyde M+H;M+H Multiple NA;InChIKey=HYBBIBNJHNGZAN-UHFFFAOYSA-N 97.0284 50.6 3;3 97.0396_105.2 685348.401 595485.3257 884644.2886 686953.7362 650463.9644 389293.8241 784679.7601 626660.6623 813752.9422 574431.3045 754704.7345 809593.994 1025982.233 834538.5577 912998.9483 754727.5489 481760.7043 886257.9444 507932.4194 778628.2824 218836.2636 388873.5006 581782.94 490163.417 265264.5663 539596.5229 762039.192 737618.2881 622367.2427 994809.8488 275796.0056 415868.4164 637402.8002 505735.5178 813073.6071 511338.4893 638729.2618 595279.4585 487680.9316 579378.829 491190.6061 620794.653 662432.1801 696871.063 550247.6713 836961.1886 832506.7256 1013136.598 1043206.103 1035415.413 213426.9287 821877.8885 736598.5517 1018364.133 863586.1117 959685.9041 850391.7786 853949.3761 898025.8439 815159.0104 658112.9305 767164.4377 1041499.782 1089070.477 514489.9209 735532.3186 625642.712 682938.0564 714098.6188 657410.0214 485970.1967 506773.0084 711080.5755 664765.0182 493480.099 432333.8425 603906.4434 632084.7718 630618.6007 727442.6269 602706.6294 557828.6761 572168.5057 328442.9037 617383.63 1328811.787 445811.0291 488201.2392 426669.127 606826.3127 625886.135 513399.7479 599604.8969 394957.3422 889696.7526 605648.6281 567075.1302 710764.7876 464189.9338 632935.824 623066.7399 634421.044 662431.5972 382890.1486 643513.2781 558785.6702 675109.3172 752232.1405 696993.2986 498779.0271 761683.9743 613159.1159 449101.7175 693515.1511 568244.5113 513021.595 551687.0006 741889.111 736153.6714 685845.7086 595086.1268 648597.6799 523469.0963 456115.3445 501347.1867 759952.8633 618674.7825 675673.0829 1036193.576 1076460.139 367607.6401 563262.6703 677211.4943 576491.0969 1817183.235 437545.4771 333381.0131 705422.0729 532295.3732 570747.376 444042.4781 504194.044 937962.984 774641.666 654838.916 542245.9783 627553.5802 893478.8084 593633.9996 664901.5192 702081.3607 731484.3073 676453.7589 580092.3989 782898.0621 784381.4704 791082.1264 457694.1924 484752.0755 540315.1401 363223.4103 357845.1211 479604.9722 61046.40464 157343.2235 645611.3998 707160.3948 525912.7143 569957.5737 961665.3709 868805.4192 794667.3758 387799.2614 602891.3975 411676.9892 621456.8299 499305.5815 835449.484 1046402.687 883939.5878 733613.542 1017242.963 673000.9122 903598.6916 529761.5239 538571.4919 461652.1617 579472.306 571774.6867 829184.6363 783215.9946 C00296;C01295;C12113 Quinate;Quinic acid;Kinic acid;Chinic acid;L-Quinic acid;L-Quinate;(-)-Quinic acid;2D-5-O-Methyl-23546-pentahydroxycyclohexanone;5D-5-O-Methyl-23546-pentahydroxycyclohexanone;D-5-O-Methyl-23546-pentahydroxycyclohexanone;Valiolone M+2H;M+2H;M+2H Multiple NA;NA;NA 97.0396 105.2 4;4;4 97.0397_13.3 835574.1452 695002.2093 1696964.108 433709.156 630011.1351 556280.5222 624996.1415 463147.3225 511314.1905 535989.3015 435351.6468 507278.4278 496034.3283 560382.2753 656777.8074 547088.5576 581712.0066 537245.916 482021.4266 475086.279 426747.724 439566.3666 443419.2574 474074.3324 519317.4884 534025.2471 568988.4351 689052.4443 597229.5463 574276.8976 594625.9998 528875.7559 498108.8328 466029.6506 388439.1563 413512.1673 454897.9585 1103472.114 287372.2842 382461.9886 1843594.581 518299.9494 577733.5662 612148.1388 609838.7531 542498.3074 788154.4232 795275.5185 435432.7367 543771.5823 584659.0338 1026804.891 646998.2292 438017.104 561163.7879 592512.0357 585701.2615 480155.474 467060.4346 1449900.297 497319.1253 488617.6274 479391.5824 696951.5905 974689.8267 470259.4606 619111.1584 585446.7127 570323.3755 1646514.716 509328.286 1960321.388 576508.5679 655988.8533 448372.1881 516532.164 532704.3501 519782.6883 584320.3711 574997.7055 634876.7531 457591.8571 528730.1519 506978.4917 445052.0185 456554.0435 385116.3228 449529.9192 445061.3372 473957.2845 465163.3349 464201.2974 533234.2923 542552.789 466641.5816 413967.6382 519527.6491 837839.4421 1217786.787 499383.0256 836573.7724 631919.0178 527694.6617 403051.7491 530042.9025 569194.7444 417346.417 364124.2031 563644.5651 1252574.776 748870.2592 651470.5256 765449.0833 781406.8977 709588.7224 771403.6056 940171.7784 527611.5043 414730.3944 500286.3125 749427.9473 422769.1901 352386.8137 413477.6941 319285.6208 513149.7589 219213.7906 628534.7435 702849.9274 623681.8651 658823.8456 480629.1415 397387.8961 450537.6334 629087.0913 303062.3133 555936.1099 340097.0766 410642.716 376848.7997 642280.8782 720302.2849 510794.6519 754531.0606 988264.94 1329471.86 1869300.375 981257.0477 578673.6838 712430.5138 477861.125 498050.6733 491118.7838 410699.5911 446265.436 476928.9893 558260.8402 540298.9107 615759.6982 469587.3775 620684.7134 422369.3731 437781.6102 359781.7965 484578.0667 375555.7579 371533.1983 634810.0469 542319.0017 511960.5953 554901.9056 572463.156 605074.4555 447934.469 509372.8754 549351.2928 462207.7383 552294.2445 458480.1232 393701.7959 433901.4216 508313.2087 1053823.113 567326.2074 497427.6264 745780.1019 561986.6004 995470.4934 524571.7879 676577.1445 509928.9105 C00296;C01295;C12113 Quinate;Quinic acid;Kinic acid;Chinic acid;L-Quinic acid;L-Quinate;(-)-Quinic acid;2D-5-O-Methyl-23546-pentahydroxycyclohexanone;5D-5-O-Methyl-23546-pentahydroxycyclohexanone;D-5-O-Methyl-23546-pentahydroxycyclohexanone;Valiolone M+2H;M+2H;M+2H Multiple NA;NA;NA 97.0397 13.3 4;4;4 97.0648_13.2 1742179.35 998696.1274 904380.0156 829442.4197 950687.3657 966438.5943 836113.4761 411560.8102 682166.4959 755881.7142 1261940.983 833316.3076 801748.2158 686313.1056 1663289.724 955064.6378 687628.0139 842732.5118 826328.6992 422619.7643 739849.1307 660694.0882 882721.6613 792260.6214 843923.0129 924471.5482 600000.4463 865393.871 895966.595 780599.9972 778466.0384 719372.4229 636870.784 977542.4854 575248.2944 528085.5898 823437.0078 759420.8982 663361.0941 746390.4672 674638.7568 788266.0895 2074413.059 866722.0612 932728.021 604149.2697 678351.0483 580406.985 607864.8817 1049197.122 1025813.592 981514.8411 1259670.02 1435880.981 1005447.046 792850.8564 691872.1022 1032000.575 979231.2463 945231.2598 994022.5138 955461.1669 866175.817 1369607.912 907234.618 588595.9089 776028.8363 776470.3993 862697.5976 639866.765 707960.7343 462524.5722 1018422.513 1001345.465 694810.3907 725767.5273 1295397.276 1048604.728 1058502.734 850342.2131 857089.5289 654295.5282 818281.169 823102.6581 754397.7143 556838.3483 615030.3037 900008.9423 646072.6925 559321.2293 405553.8372 714020.3849 758645.0257 636670.1695 645272.9972 558244.2819 508861.3626 739409.7368 617976.1899 649018.7521 1158818.337 776717.7311 610244.5317 862756.5995 614764.3661 824426.143 582991.0664 861329.8085 771231.0238 929768.7377 920128.515 796578.3002 910331.027 1008933.068 741165.3121 897335.0186 924056.8226 638136.0857 653311.003 692654.8945 914011.7961 1085454.295 703262.9404 822686.2467 616436.795 533163.1359 716257.0483 769023.6076 707369.8938 802869.3888 880181.6939 1378628.242 701654.6529 625168.1095 1545841.206 707495.326 352773.6171 778641.4995 722132.4053 685462.4997 1369459.341 1281332.311 797026.3401 898293.8146 897029.9904 1155620.039 787501.1868 833558.2175 1175078.828 824046.9555 638441.3282 971609.2108 800124.4028 754596.9238 880586.0929 1056552.539 871570.3081 719446.5349 956373.4282 652998.4132 750451.0034 673128.6386 708516.432 661653.9018 706745.6737 803598.3288 563866.1523 1001951.181 1082519.564 1158422.529 943091.6242 982187.3965 655173.597 713754.413 769092.563 870054.2709 805833.8412 684097.2849 348317.1149 560679.9047 607801.6247 715641.3598 1046050.323 835335.1203 2111139.616 1070386.797 1058436.134 461066.6543 539412.3721 825178.6767 801317.0113 C02395;C19249 Cyclohex-2-enone;2-Cyclohexen-1-one;24-Hexadienal;(EE)-24-Hexadienal M+H;M+H Multiple NA;NA 97.0648 13.2 3;3 97.0648_99.8 1608079.719 857118.173 1221324.338 764043.8488 595357.7429 457698.2452 1324873.126 1108887.981 1058492.164 723095.4991 802881.9989 783105.2446 625473.7102 589997.4578 1066881.781 773316.7211 969126.1759 810871.2441 920850.8436 1011285.923 1048979.404 864877.3363 1142242.673 1101889.379 640850.0894 690306.4447 920671.2267 1175053.492 775609.647 317459.2957 815247.8217 830720.2277 905416.944 1106517.564 729009.2244 1229816.08 984324.732 747073.2799 1010063.045 1057791.634 1099613.195 1034729.398 936189.5534 851004.9797 517663.7442 530234.0577 573105.0975 756679.3165 1127440.183 987939.2862 533235.3579 544588.4009 1543116.541 939212.8858 1275286.871 1633621.191 1281514.735 1193317.797 1233055.722 1044986.833 1361064.985 862463.209 1163753.88 1767064.606 1084687.72 1020825.553 1075753.501 963398.8571 651608.6355 843814.0554 878642.8548 899168.2625 1008616.094 997501.5218 718484.5048 622716.5966 785501.7023 949632.5127 843171.743 432837.082 834155.0018 836841.8627 444155.3615 639767.604 770040.3938 851423.6872 661984.0771 685543.0059 710541.2084 678977.9034 707677.606 700862.9862 554044.3967 661313.1741 769525.4392 698452.9337 838882.5124 912139.7168 475803.7521 993669.0545 992875.7517 1038471.997 950518.9574 904224.0378 1161954.906 642113.9699 1020998.308 469441.5587 631474.5656 1040124.843 480829.0543 1110783.987 925159.555 791966.1785 1020489.942 934285.4281 674440.137 796296.4865 657368.6193 993311.5688 982008.1875 1080084.906 382382.7588 893314.4164 802120.8743 850017.6451 613407.3452 867059.7228 1191590.468 1297199.094 777242.5005 808353.742 949218.8661 629284.9659 1270570.618 688228.5695 681316.479 890678.4853 996390.1513 558155.8325 692872.2032 739109.2941 1005512.344 1085663.785 1146453.697 875969.1971 1046427.277 693339.8472 901913.7712 959402.1753 662887.2012 909332.25 883257.8875 504211.0253 1112262.781 955616.4612 1127693.182 1360432.661 1043060.644 633528.3614 922563.6769 1110323.384 1213894.98 1262105.916 0 682733.9046 393182.0574 876570.0694 924579.1119 1169082.141 877701.8944 1006845.305 878512.5257 785673.1646 1085757.102 762218.1684 643457.8311 666246.4052 1039432.687 763683.4228 1223259.411 809259.6972 863594.7234 908798.6754 959106.3276 720180.7042 739620.9994 592470.6469 582000.6107 440555.2677 755717.8224 C02395;C19249 Cyclohex-2-enone;2-Cyclohexen-1-one;24-Hexadienal;(EE)-24-Hexadienal M+H;M+H Multiple NA;NA 97.0648 99.8 3;3 97.076_98.7 2607714.541 4834357.64 3290392.311 2181850.93 1256375.952 1227035.994 259815.6415 263075.7073 834053.997 662102.5988 690679.5983 568931.0142 1040810.366 318085.4325 281233.2229 794587.5618 414588.7489 516621.3448 258822.0413 289333.3902 518758.6423 897475.4995 460944.8503 407549.8312 1101354.444 1127085.096 864846.0909 304403.9802 457476.5513 292631.9316 247662.8537 486356.0704 673016.7687 563709.3279 656350.7105 892641.1059 677176.994 407665.4693 433901.3776 278044.4004 626706.7534 512695.144 555955.6523 499234.8206 993659.3839 1093080.502 2645712.985 2787402.703 4520769.375 4979911.402 3557605.378 3167028.624 783390.9255 768092.8628 780277.7747 768776.9629 339569.1703 446621.1689 861856.049 814261.0038 676647.8416 602864.7069 602872.5342 1086648.13 698945.5363 745638.6236 584513.7632 603964.6938 922133.2962 629713.6756 421733.7043 593003.4391 414496.1245 589429.2644 704954.7627 848167.5261 450171.601 510813.3362 675705.443 661925.3414 597796.8356 764406.2369 668502.8248 641065.2483 808048.2694 1667755.869 488357.5315 602004.2333 527212.9512 713764.5724 551377.1796 583694.2521 969718.6878 932266.9516 1837107.411 2461274.836 3880080.001 4582927.804 2925192.389 2957537.336 500590.6688 238086.3436 794783.3162 770037.4034 1981653.05 414718.7523 1022299.944 729552.9553 975819.8065 1657313.434 777228.0784 589401.7493 728316.743 889216.9358 495672.3013 594544.3082 521336.6464 533526.0367 856402.541 668113.6855 363005.4761 278225.0255 695227.2999 704160.0472 341071.1337 700612.4068 282372.1145 622842.6763 490059.9937 921981.3766 793175.7588 602471.655 572215.1483 424118.2389 1436705.511 494563.6825 464520.8347 1050741.855 750110.5519 740682.4771 865390.659 1055486.286 1743853.11 2507479.623 4187812.927 2673289.236 2356058.628 1719268.257 422286.1105 363395.7679 646070.0356 568780.5756 609850.681 598470.5828 623342.562 660608.6534 670074.084 640912.3147 576408.8604 639708.1972 905730.8955 1055435.691 289432.3367 420805.9926 0 1585554.149 616272.9005 393053.0524 435021.4738 0 732307.2063 351915.3591 558530.9689 786812.3174 1076272.065 381201.5916 902665.8693 395091.9883 223876.1074 651277.23 1161259.735 551729.5166 489700.327 543953.785 699370.6397 702497.2158 774300.5592 1891798.695 2082105.35 3537688.582 5795327.403 C19284;C19781 N-Nitrosopiperidine;L-Prolinamide;(S)-Pyrrolidine-2-carboxamide M+H-H2O;M+H-H2O Multiple NA;NA 97.076 98.7 2;2 97.0761_14.1 509520.4385 1358528.563 87995.00904 115418.0461 2298854.038 2734925.94 238864.7169 216821.5314 220394.2476 155509.3917 124580.3189 0 238616.8398 268878.1423 285606.2239 230217.0428 157152.242 210654.0781 226307.5423 209871.7914 189366.1205 202896.9255 125432.6683 138322.2784 2423250.662 3270814.045 175699.0556 253518.4584 248455.5803 218215.055 286844.6431 210356.9154 281165.213 187135.7096 185400.5698 206328.0667 280453.9555 266589.7485 221982.0141 212348.6298 230036.3293 218063.8161 206987.1396 200986.8704 2421798.189 2679308.693 140042.6809 53153.05329 79169.03739 189035.1134 467869.7971 814351.3014 2882278.837 2904069.405 198223.0563 201585.5753 245421.508 196967.5286 237685.708 209978.2302 213004.4973 176620.2759 212616.4835 387256.814 391759.2992 253751.1658 229301.8807 213880.4375 163227.9805 178629.3609 175217.4875 192353.0931 2935852.432 2872149.549 166093.3443 159310.5255 179205.1622 201652.5849 172013.8656 174664.959 200827.2029 161430.7582 149246.2412 187716.5887 162177.8955 171452.9107 199940.0275 169773.6575 157405.3655 152642.0644 160570.8682 188299.6126 2685004.5 2642693.337 97976.65361 115133.1245 177198.886 206045.0763 237614.7494 219234.486 1666125.186 1766331.73 256172.7532 238312.8185 245579.2308 258261.6655 250905.462 271530.7361 252176.5834 260678.4308 320147.1576 263787.5094 283281.8746 278972.3564 280671.7128 285020.4859 304697.0812 274338.2083 251705.9853 271227.2878 1722926.653 1721192.991 257414.6349 262893.5112 244056.9242 383147.6726 263739.6207 316450.5221 254984.7463 5700849.579 271642.6298 261803.5838 258461.048 253088.5399 272353.8223 245219.145 252052.6024 249310.6317 244109.4176 255893.4795 1582027.187 1617535.471 470112.0836 240040.724 363715.4706 75259.18106 1358203.958 877101.978 3353583.718 2448296.371 134181.2629 142583.7345 151490.0771 162325.2283 163972.0542 166344.6391 179173.7017 193165.7507 173993.2305 155459.409 161560.5618 214451.2161 174434.6954 139395.2485 150634.8833 199203.7271 167609.7096 2825159.859 2485044.28 0 116501.4795 118478.0558 123849.9826 129815.1519 116827.7629 104118.3119 124571.8894 108053.9369 244360.2707 96444.10331 99138.34898 88809.76522 118566.2717 101821.4232 85769.20459 2088730.912 2216014.566 256599.9429 56124.41258 718440.4163 332544.6186 C00747 Pyridine;Azabenzene M+NH4 Unique InChIKey=JUJWROOIHBZHMG-UHFFFAOYSA-N 97.0761 14.1 4 97.1012_25 3271382.667 2284300.767 1716295.171 1425182.324 3619393.597 3290106.759 5034809.497 4576406.73 5036939.731 4830253.126 4247698.797 4162579.611 3813192.624 3848271.541 5206658.746 4346533.891 4439864.196 4376720.348 4190612.521 5724700.755 4708448.36 3950957.291 5226540.928 4288686.135 3093780.326 2660827.168 5129802.642 3416503.999 3843617.272 1023074.018 4230130.267 4463251.264 5549222.468 4639488.783 3586761.753 2313439.523 4366959.866 3046664.634 5736660.287 6926669.423 6268165.126 3119252.405 3561022.271 2849660.987 2725289.21 3007224.412 680633.3238 158485.0536 3156317.462 2559635.073 537367.8684 605738.3967 2900719.395 3117827.965 2492166.539 3963703.111 3832624.349 3897402.373 5004750.579 3741196.811 5924242.981 3668774.891 3581920.137 4854796.471 3205908.688 6062316.452 5998336.762 4195342.294 4461842.386 4545889.354 4252042.598 4043427.625 3050528.69 2865008.477 4389486.684 4550998.694 4251233.743 4012996.543 3535245.737 4542534.493 5085527.78 4027484.455 3174687.008 3447555.208 5389948.753 4469527.128 3891597.74 4404805.42 4304804.762 4911802.493 7049486.254 3962902.611 3111122.576 3170280.078 397522.2812 1429004.59 3163510.946 2833969.067 0 0 2660195.813 3136219.81 4423162.635 4588237.247 6023846.293 7116205.072 4205142.863 3777980.47 4106805.592 5294645.116 3670587.537 3932482.992 3607645.445 3459214.449 4469991.915 4518269.636 4280188.378 3788183.179 3572618.193 5139609.609 3228020.192 2495482.584 5666194.148 4457766.334 5760137.015 4316626.623 4150259.903 4183852.166 5288765.915 4677723.178 4730134.626 4280116.756 3885877.668 4897491.695 4712563.921 3485734.293 3790552.165 4455956.147 4495883.156 3703811.872 3115058.543 2363572.32 0 0 3185849.627 3182078.87 355436.8896 195438.7215 3381767.952 3315261.475 3829452.045 5962626.59 5776523.8 4341206.811 4705852.047 4511239.664 3106529.482 2112056.044 4475326.264 4604991.369 3898937.832 4115773.229 4268541.498 3551290.964 4417037.917 4163160.916 4278546.506 3164265.023 2800394.956 4757609.034 4162473.894 2332841.707 4123949.721 4075083.454 3573069.252 4828018.823 3913871.148 5376193.285 2722090.836 4249985.703 5383768.246 4869206.922 4230895.261 5770171.837 3538902.863 2907741.813 3500256.879 72791.78286 152979.7869 3414819.867 6581733.085 C08380;C14390 2-Heptanone;Heptan-2-one;Methyl n-amyl ketone;Heptanal;n-Heptaldehyde M+H-H2O;M+H-H2O Multiple InChIKey=CATSNJVOTSVZJV-UHFFFAOYSA-N;InChIKey=FXHGMKSSBGDXIY-UHFFFAOYSA-N 97.1012 25 4;4 97.158_38.6 0 0 0 0 4583369.684 3351839.427 2657488.734 2316806.692 818759.1004 3775924.235 3961463.06 2098996.59 2630836.945 4849838.311 2501667.783 5124014.181 3010655.556 3598502.632 3789940.11 3899240.947 2399489.139 4722813.406 1956367.657 3246506.745 3551565.579 4505252.41 2432013.696 2701077.196 4563069.669 0 3795157.132 3779607.657 1970112.996 2957892.495 13280192 1320966.192 2999366.482 4319804.598 3599409.989 3629863.212 3920861.082 5727825.443 4740862.564 4862040.03 3656802.516 4319233.465 0 0 0 0 2913201.608 4153376.081 3419864.683 2920314.749 3503061.964 3139458.051 1675528.724 2684059.422 14189380.49 2784099.339 4254023.137 3354893.425 4260894.918 3731097.316 3515895.828 3752532.661 2615321.064 4428054.984 2439469.511 2810711.332 4236216.927 2976105.259 2719066.417 3216328.56 2703858.496 3691516.92 4097977.821 2607987.428 3464524.248 1759585.251 3514197.581 5193742.913 4164063.389 2557226.88 4691343.051 2366104.186 2766061.733 3023504.193 5421363.123 5623532.676 4957436.511 4553023.284 4080885.728 3966679.635 1056016.472 3060905.488 0 0 0 0 1448898.71 1323653.102 2619186.172 1354468.885 2500606.481 4605377.823 3423174.648 6189465.69 4751240.317 0 4054543.383 4208753.573 5799057.197 4915349.594 1726448.758 3724467.421 4329647.043 4081675.393 4370878.154 4500371.233 1752526.107 2536594.89 4931809.928 4452807.279 3847631.649 1887173.629 5357093.627 3737021.342 3815717.742 1452483.137 4598021.809 3123161.393 3731942.295 5055437.621 4018813.982 5874272.951 4615888.506 6487342.126 5814063.27 8972939.984 3598935.751 4220773.511 0 3211361.27 0 0 0 0 754053.6362 1249616.216 4402480.477 3728423.149 1272182.638 3192435.461 3815416.095 3482198.072 7039995.746 0 2903172.366 2152521.241 5330799.417 6108841.811 0 0 0 4190804.498 3489268.065 1457588.848 959517.9757 5259729.934 5892458.811 5723084.965 3638840.86 2915964.48 3839893.818 7257768.751 6635871.414 3710765.84 9161196.196 5038351.415 4086641.977 5253823.217 5440396.275 2928544.148 2448549.764 1808083.92 1738566.187 0 0 0 0 - - - - - 97.158 38.6 4 97.5144_282.8 65334711 34972257.36 21879213.43 5231645.545 68897608.91 0 48242036.87 39350684.46 54599839.44 5061891.658 22868805.71 82524439.3 24268569.91 7732103.751 85021269.44 0 74936897.73 0 7483933.989 78583900.56 26722765.56 0 28768468.73 87720027.61 58034471.05 38679253.44 28732463.04 2876859.133 56737283.91 30939738.09 42584131.78 33815080.07 62166127.34 0 0 206232.6183 29497715.99 52238644.2 36488722.12 4682574.805 0 97029098.49 39535051.56 0 0 1239404.51 0 31877124.88 0 11289052.91 11238371.72 44460892.8 43687352.87 10371645.2 35422395.5 11287436.76 38850212.82 13205149.53 25462505.63 12291128.92 10955907.66 59586382.76 84038912.45 138791437.6 13086806.41 18103277.2 8615165.368 13822554.51 13024910.85 105135341.9 13443508.94 54498692.17 10941759.41 10164921.41 10652959 9324750.016 46840133.61 10965896.35 10423912.67 19878327.36 18586091.88 80516489.43 35142431.7 9919317.991 47982148.06 72618691.57 17497795.38 10643166.76 8062110.043 24363088.91 8676311.096 11214479.95 11673413.13 27781471.25 9875232.356 9400970.954 16720658.65 6125953.891 14705448 9654860.726 6915003.702 6642935.137 112152982.5 4451536.098 9317960.846 67829193.07 116021846.1 111231148.3 38580758.15 9182125.009 17689617.32 4138735.459 60157586.79 38665858.13 7094931.37 10324212.59 20568397.75 4289693.22 34118934.47 11864516.54 8480498.153 8809913.531 5412027.315 24170954.66 14620288.49 79794964.74 9026415.843 69406772.46 34595476.45 7959837.497 6353083.924 9911917.484 21161428.7 9238134.066 48183721.67 10545884.21 0 45932634.75 9895448.855 12739106.02 29024212.75 34495949.49 17122485.04 8372037.657 8345369.715 13500832.72 9468822.464 9569084.154 22244796.07 10937039.79 102879011.7 20257425.56 13424143.42 66582608.21 30784995.33 13810166.09 77025388.87 40627096.91 34022498.67 35556351.78 6121703.32 12731859.83 7473808.234 43094582.1 10969770.46 32611646.24 11175811.88 13974100.79 11083003.43 9748820.902 38904451.74 11429386.91 11213294.17 12033048.69 11896147.11 19481328.63 61495256.34 8392914.526 104214773.2 13292946.7 33666818.48 10652168.75 84582484.41 13051473.83 53553356.98 13365085.85 8306308.386 10160855.07 7213129.978 53057730.04 10649798.85 - - - - - 97.5144 282.8 4 97.6948_24.8 0 2936443.05 6660759.435 6621637.903 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4157640.97 0 0 0 0 6704557.743 5220614.827 2042275.864 2004935.879 6726770.522 7291250.21 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5104746.362 6979011.244 2204615.31 2330599.515 6335562.335 6688576.508 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7051671.782 6697702.429 2187493.691 2343905.865 6254159.941 6449292.558 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6623600.988 5955147.876 2821471.72 0 - - - - - 97.6948 24.8 4 97.821_25.1 0 1625635.44 7689310.611 7507311.369 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6394192.233 6187407.171 1345111.886 2523642.881 8440814.156 7986461.191 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6863389.125 7520823.439 1198663.997 1499642.471 7081475.505 6742733.864 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9262849.051 8716961.365 1580803.634 1644376.787 8682685.661 6585909.358 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6483036.544 7354187.488 1828449.126 0 - - - - - 97.821 25.1 4 97.9449_23.7 0 6322224.449 24139280.85 23125525.47 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23803122.34 21902940.78 6117788.888 5982807.013 27106044.77 26413734.69 1281511.929 0 1182662.146 1162796.717 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24221559.36 23812360.02 6222674.24 5627717.336 24320994.53 25249666.16 51019.33897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4865791.475 0 0 0 25181419.17 25645566.79 6094887.439 7445363.802 26129748.43 25858313.23 760555.4808 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24048888.07 24260432.38 7814448.346 830816.3203 - - - - - 97.9449 23.7 4 97.9535_110 0 0 0 0 0 0 24155.96958 129560.9997 0 0 0 0 0 2908440.906 0 0 0 0 0 0 0 0 0 209558.0672 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 408824.1734 326272.1276 359083.9763 264389.0668 304312.5908 0 440314.5401 0 440751.3851 383534.7802 0 0 0 295812.0128 267721.1822 266382.6713 488248.2776 280768.8395 264540.2422 0 331917.2273 331072.7299 2353657.019 0 0 260811.2479 0 0 0 0 0 0 386214.2346 0 0 200374.7798 363877.2805 0 260261.8034 1301958.458 0 975016.1857 0 0 253847.099 620433.6962 0 0 242919.522 256868.5612 0 130350.6215 0 52459.55377 0 429268.4301 0 0 0 0 0 0 0 0 0 0 0 0 250459.8269 254248.489 0 0 0 0 0 0 0 0 0 0 0 0 0 716579.0757 0 1075218.453 0 0 0 0 0 0 0 0 0 0 195265.6044 207539.2856 0 177719.9807 160783.9637 208424.6715 0 0 0 0 0 0 0 0 0 0 0 0 0 218122.137 231615.835 0 0 0 3552976.702 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 517988.943 C07280 Rhodanine;2-Thioxo-4-thiazolidinone M+H-2H2O Unique NA 97.9535 110 4 97.9688_12 1689187.12 1000348.242 749684.0198 1211352.097 1105272.744 1018550.416 796841.9305 837717.9304 897123.5221 955553.9325 1062169.807 838215.4602 920078.3194 862686.9301 593590.9779 756517.5523 667264.7606 847141.179 749204.4569 832994.9335 805546.6949 866778.4101 803832.0042 687720.2496 643670.9921 724609.8948 735223.7361 714830.5578 606164.5477 753647.4381 665174.6768 723486.3911 690529.9645 690963.4634 755196.604 724841.1706 698244.6388 739698.6371 686091.9529 692493.5156 845984.0352 604047.3224 671340.9497 559422.5512 639662.6567 599489.0856 554116.5862 470522.4074 505283.168 545845.5803 505332.2922 612994.2535 717278.1353 510905.127 393525.5817 522777.6068 488026.4853 1069452.271 964189.9667 1216383.161 750320.9101 1099466.981 1424282.035 1158187.582 1408130.904 1043135.138 846257.373 889253.151 690312.0423 819052.1239 828795.8655 679029.979 729298.842 505375.8883 669608.8489 630940.9239 639486.394 751212.1402 420109.8969 486103.8946 660885.8802 670444.0268 501533.8211 1025751.169 950242.3097 1032810.322 1061103.606 829534.509 752118.9403 852257.4501 637337.1033 972103.9152 779970.0354 636574.7933 504655.9289 465281.1233 658438.2673 348190.958 331675.9438 513634.8771 450417.8533 564159.8732 570598.6663 686701.9867 474978.736 766514.3636 924255.9524 1268730.037 1116743.462 836706.4718 909679.8605 715921.9189 824397.2524 621125.7608 661721.4238 773630.3407 944748.3356 1099845.939 878901.1163 1152796.387 712662.203 537117.1818 562327.9692 795358.3822 824163.4306 1146990.412 769528.8663 759479.3248 750293.1254 873935.1007 750764.3663 734298.5145 822804.8659 640465.2227 1345659.81 773071.5665 861523.3594 886496.7278 1105722.661 1113693.586 764831.4461 816924.5472 526147.3417 516879.6044 434446.6246 393355.2863 485227.6909 455408.7914 455826.1825 432613.385 435907.7274 778325.8825 571309.8036 615657.1513 742968.9296 878458.7138 713693.696 645544.4756 973191.5855 995057.6589 964390.914 1363187.36 1121843.188 982308.2552 1247553.205 998245.0098 866453.2742 798152.2751 515297.274 601050.9477 880419.395 875046.1832 758289.8611 1018112.457 1074301.025 1040956.383 890821.2065 935450.9619 1125471.568 889593.9146 798472.0055 1034120.747 770183.0219 736000.1762 607643.9868 788556.01 771299.279 710397.4875 645829.3715 468344.1861 549200.5112 - - - - - 97.9688 12 4 97.9688_284 10482501.12 9115238.331 1390029.018 773575.1503 10081277.96 4454360.594 1129870.619 3965189.29 7834650.751 1466503.78 3365075.88 11753933.66 5401404.811 2188300.294 4728545.1 5030133.102 9425259.428 1480950.678 2190799.9 8367412.08 2717222.807 6372845.622 2050481.325 6674685.789 5823685.95 4194966.168 5926957.645 0 0 4160874.88 3973430.295 4613605.48 6205300.943 1344203.541 276858.4868 222945.0309 1825192.626 7084850.495 4602740.977 404000.4001 468859.8357 4791796.016 2015825.889 2729451.014 0 895521.2491 0 605944.8694 0 1068580.721 1006687.383 4644091.986 6120724.161 1317740.417 1936386.915 1473301.367 1217590.392 3962539.922 1997372.881 1011016.259 1430626.867 8795857.634 9770484.176 10521598.63 1492298.034 5361016.319 1924384.83 4595755.238 2182503.697 16686423.04 2026484.562 947617.2094 1470267.105 1322637.525 1368472.599 1291915.622 5695254.049 917063.4925 735722.0434 2544702.11 4993570.584 9812466.209 2341171.582 1116575.561 7741383.768 7188135.514 2935766.155 1327935.025 1085051.144 3162334.649 1222919.73 2262757.642 1556792.712 3088697.388 704490.7392 808984.5204 6846235.995 978473.4285 1927297.087 941519.6722 971288.1966 1127971.985 10196363.33 1482507.846 2007567.063 7887063.567 12929655.33 11321386.82 5663827.354 962647.4042 7772122.308 6377098.233 3897050.254 1213650.056 1111684.147 1246670.276 1768928.731 1004449.69 4255554.365 1681606.16 1186844.464 1085307.209 2008875.133 3320100.861 2983132.067 7658244.568 2075456.486 6484704.007 3058464.053 983625.9189 761021.8933 2120617.89 6585778.411 1837616.052 8180753.791 1253418.563 3122064.512 5194762.482 1233994.396 4854961.32 2793985.206 1787878.994 1805671.786 733581.782 1038658.813 1488889.893 1039889.677 1328332.066 3182374.628 1759256.559 14093466.17 1685559.267 1389798.41 8608183.662 4739267.991 1082588.906 7034326.665 7209118.41 5739930.001 3539937.678 2133086.295 2278426.9 2169617.526 5920973.074 1518806.676 1538581.842 1433162.771 1584448.653 1237729.218 10256125.31 3718043.97 1548081.053 1392634.184 1063783.913 1341883.681 3021302.17 2447836.988 1445986.63 9608135.592 1553429.883 1350043.033 1148971.77 6348470.902 1419010.164 5654232.057 2138413.913 1014080.348 1088694.279 1326563.937 9478492.497 1296081.01 - - - - - 97.9688 284 4 97.9737_289 496636.1576 657883.3723 644849.9343 536815.2167 319264.3777 197445.1739 509016.2839 307489.4106 271166.7125 496171.5515 356842.2932 267132.1875 408249.5937 326232.6886 523371.9623 443388.1319 554624.9878 508089.9348 323016.6252 479815.5942 352934.6564 221714.5318 272643.1709 519298.5249 273677.5377 353128.8279 301498.985 639776.4875 534672.1722 660522.3871 535301.0172 226018.5804 328765.5077 436063.4928 432916.4045 302800.4027 358160.369 457313.041 354251.1706 348458.3001 395327.0365 354177.5103 581895.1545 686261.8263 433025.9839 423772.3835 436502.5911 384828.5 503694.7869 477886.6824 543295.7503 718823.8779 586044.3402 559481.1866 696144.8203 408813.0692 579090.5605 629231.7219 538660.1036 479223.8048 699875.943 326916.9537 456030.7075 485030.7497 400160.791 712627.2229 614109.0471 572393.491 359817.0395 223400.5165 488181.4101 221194.4813 456833.6622 459954.7499 223281.1416 262906.6311 388034.4099 418678.9145 445916.2032 111622.2854 541836.9305 393391.2604 425600.4893 366633.6388 299514.9245 207629.7181 152862.5096 313236.3769 332828.7193 122392.6546 467966.3365 215779.4142 292413.7455 289202.2363 363675.4335 399588.5348 513848.4007 775970.2167 651302.0983 592518.7539 159420.876 170360.2456 318615.152 529381.7464 429929.059 372938.959 263034.0888 311847.0606 276348.1838 620165.156 340567.0933 331420.9681 671686.1915 387715.855 444155.9054 577713.3215 246260.885 516357.9783 460364.1711 255822.6492 156749.6201 288238.3534 299425.8657 574318.7297 691354.8067 413193.9037 262019.5988 346522.5174 291421.1967 241161.9666 265398.4748 420863.9937 412582.6456 412013.9853 433416.7042 470422.6343 547126.0152 362897.8658 319355.4443 296170.6474 188762.506 337127.8359 662949.0881 829028.9096 846302.9481 883195.6001 698551.7249 447687.9499 346431.2722 428731.3389 468119.8864 432999.6258 469291.4275 526226.1916 259614.3255 337090.9451 429667.7369 868417.764 604754.2299 281050.8376 231053.0254 341818.387 0 0 0 277288.5489 506237.1774 493177.6943 259253.0307 388100.2899 286234.6519 498287.3017 442213.3374 354112.6117 448549.2135 490218.695 349103.1836 520224.2465 199398.226 418872.0274 389948.5049 463102.11 554632.5849 323972.5602 524749.4747 377523.9544 379656.9384 191765.1209 312038.2389 399140.8821 252537.3082 C12538 Ammonium chloride M+2Na-H Unique NA 97.9737 289 4 97.9852_163.3 0 0 3323434.408 2968474.48 719614.0485 504814.8985 1648259.641 1220755.92 1674372.454 1573476.289 2059577.524 1050646.414 1773752.387 2148711.558 1743502.049 1682027.599 2228913.172 1367646.866 2080868.996 1076735.299 1417833.008 1677395.158 809291.3252 1437377.476 1503166.072 1483179.107 1382613.359 1476154.729 1459067.211 928730.792 2100285.328 1439150.611 1343026.987 1440261.654 660786.2347 1552454.628 1067938.258 952436.3975 1012574.7 826773.6426 1614709.548 679258.0697 1257552.563 1114326.579 1242302.091 1009453.454 3524974.399 3951384.708 874505.6676 1615781.888 1727936.826 2351210.977 881569.7043 1047130.293 1838913.944 1993324.158 2288496.539 955851.551 1150872.633 786959.9148 1025751.211 1288979.383 1377196.841 2133433.9 977784.1202 1645268.904 1341751.628 1044766.627 815526.3123 1677563.493 1206544.234 824093.8584 1116126.783 741662.5479 660146.6211 666301.295 1025171.899 1475904.395 2604835.122 2568905.171 2726259.411 2699532.506 2743796.533 1259027.87 1597228.178 1488035.063 924236.7822 1039836.885 1386538.083 709293.9746 883427.3437 620988.2239 1270717.772 1323725.232 3718767.931 3248413.834 2461816.777 2615401.022 2705543.995 1465844.251 886240.8567 905517.6375 1009714.253 1164295.206 779859.0829 1496368.91 1421346.706 1474411.744 1300130.742 1734912.237 1660721.801 1206773.505 1454940.768 1892269.102 2285536.671 2903237.05 742080.4137 797350.0921 939637.0932 1065886.401 1041697.256 777705.6617 1082496.622 1186099.97 914068.162 1111744.563 1080313.977 1161306.56 1369385.246 3321989.337 2159541.576 1242900.265 1432960.035 1463833.804 1355369.311 1075377.731 1170555.933 1055615.15 1060682.745 788081.8652 906043.6592 1046889.914 3050875.081 3797924.337 4133650.027 4380635.357 2555857.349 2332894.473 1008233.472 935720.2983 1430318.778 963075.1875 706263.4709 943560.5163 930112.0684 1522753.93 1459810.483 1798892.526 1991737.603 1634767.932 1169900.729 860216.6764 926847.0429 1206767.365 755833.405 1490775.716 995199.9893 792657.1961 1097925.405 1312454.787 2366516.869 1518029.963 2151671.705 1227338.047 725647.5995 1662841.535 1195995.772 1559087.092 1236743.318 1391570.211 1441179.345 1203298.504 1261410.414 1280755.525 1876324.023 1230425.126 1286684.278 2624155.599 3253571.478 1898984.481 603225.1901 - - - - - 97.9852 163.3 4 97.9853_290.2 396346.4178 380565.006 332647.6741 640116.6549 98381.39498 219470.126 378269.4899 119454.7538 83884.82001 283903.6956 150128.5866 179891.1257 459073.7408 341009.7434 354873.7471 351849.1439 500578.2356 463272.97 253092.0014 287557.2181 118642.1933 83530.71058 612831.5776 204475.3197 313008.752 167046.1484 300202.1203 297264.9032 482229.7586 653490.9052 599234.558 245084.4329 237833.4716 303442.7107 305087.1349 99490.67701 231394.2883 225769.2307 188113.3772 380734.0394 314354.2374 349924.8233 442626.1076 461590.7219 758800.8329 327927.2584 547469.1066 293161.9291 357244.1283 536814.1823 436909.8475 251164.8456 602942.9172 394459.7528 340708.2075 509546.3586 646849.7682 599606.1578 314331.4882 309757.6925 657058.1753 413001.6443 446880.1188 0 515159.0616 455896.8942 449502.1532 249717.6147 536244.8789 213733.3843 424376.5995 251395.9961 451258.3256 508026.417 320121.6817 309991.0656 308665.1253 149343.676 172331.0873 361339.8203 247844.9145 321673.3749 323773.0979 264039.4216 409869.9992 247189.5646 355416.2707 295317.4527 227941.8385 220898.2567 362530.182 184043.878 269408.591 171727.4924 453662.8625 540097.9167 373080.2347 387199.7865 531614.5979 412593.2444 416418.6639 152386.1084 235366.6899 392882.9238 434735.9865 416599.9046 207226.9309 287707.5129 267349.8762 399639.5641 418920.5997 654357.5834 168849.1986 354368.8737 273169.5249 451783.8493 640488.0176 122593.302 126743.0572 257727.2694 342069.2866 440020.2392 394571.0189 242461.2203 408199.7049 170959.9952 340475.2973 404851.2043 283388.3286 206005.4921 495698.7194 550450.4706 290603.1052 373435.17 346437.2666 414474.9728 296489.5575 418425.0921 385281.6551 249748.4158 213215.2343 213520.0131 611764.4542 646806.6593 580577.1008 627645.1841 576015.2762 372625.4218 383988.3894 272363.093 178525.6808 563831.0856 336433.8527 153547.5544 257258.9728 346861.0082 212981.1762 486719.9767 145436.4059 186509.6631 260720.1736 276351.3577 0 0 0 140472.2694 328911.488 114017.9913 239693.0471 419596.2986 348745.2094 527029.3056 583147.2922 357464.2399 311895.9168 380154.7736 545948.6421 273954.2998 480701.0135 216126.7907 289245.9085 199635.7214 443908.7826 218560.6476 386357.4988 486044.0865 338867.7097 479126.343 430299.2136 358358.1292 603290.3114 - - - - - 97.9853 290.2 4 97.9913_249 362794845 1041129675 616971483.3 865548427.8 303363184.9 323170500.3 367515422.4 200199356.1 383458008.9 93130849.31 95651724.43 292791649.1 101081398.8 101368765.5 384724951.1 114718405.9 83826307.44 76379543.05 210239549.2 201090989 81293127.73 97402937.52 108575212.3 105570480.8 105264803.8 104660482.6 104937960.1 129010853.5 136091303.1 146968293.4 101392257.2 117298321.8 108290836.7 109925421.8 105939434.9 105413365.3 106451390.9 103832210.2 101328535.6 101135880.8 102037506.4 113279510.4 125165252.9 134997513.3 127713403.6 109863809.9 73128537.74 119957701 101857376 0 379875070.6 313576586.6 237414735.3 0 335883743.8 0 460088729.9 0 331154857.9 316752893.3 351715294.2 316063339.4 283032504.7 336858720.4 0 325175471.5 0 268150835.3 258040780.9 256990074.7 255470381.3 238387791.5 0 247664488 231668001.1 229829039.5 0 332945944.5 305690652.5 412350669.5 483618395.7 0 0 288511152.3 272172642.7 249296444.8 242339843.8 233897144.4 247047108 216031481.4 247480513.8 221050247.2 203837688.1 256388395.3 384207928.4 0 296156651.1 215040154.7 299604131.9 0 0 0 197020293.5 224891753.8 195971566.3 209800518.7 205163189.7 220633580.7 210932043 295197344.2 296411937.8 374285398.3 324049302.6 378670380.6 431503328.2 432386297.6 182763747.4 219511279.8 201406826.6 203604093.3 0 0 199230272.5 221404295.8 222798386.3 176774164.2 212896223.4 289126511.6 302656126 410169831.3 357316780.4 274210376 263372940.5 257556818.2 214809158.7 212164795.6 194255151.3 203141171.2 172270415.2 190331052.5 195134578.4 244593607.3 362262246.4 378325634.8 409983721.1 375053785.2 244768274.9 232505087.4 162606896.1 0 136850085.7 209386406.7 165935299.7 168730123.4 140015670 158701072.3 293847304.6 345785015.6 353190961.7 181502113.7 133549410 121552920.6 101473664.5 112594725.6 95737380.48 120327314.4 158719179.5 152715329.1 168037978.9 277124433.1 371219225.3 438697426.2 408115780 194074575.3 161561416.8 172757282.8 150296614.2 183952231.8 182573519.5 167050445.8 134858732.2 149605714.2 225384757.1 286639335.8 306792928 320918338.5 185900851.3 218784127.5 215796662.6 222188194.1 194826871.2 - - - - - 97.9913 249 4 97.9914_127.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1072624375 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 723925621.9 0 0 0 0 577458329.6 552592847.1 0 451676439.1 0 0 0 831260293.6 935088846.8 0 0 0 0 0 588729116.2 0 0 504774099.7 512623834.4 0 501831426.5 470483608.7 476897908.2 0 1307644840 1136843385 938007177.2 839507268.2 928075378.9 884434324.6 531530910.6 547913310.6 307410949.7 619827870.5 642219954.6 616623534 603244043.1 658911791.6 419652839.7 527436890.6 547066674.1 901819911.7 577785532.6 921321080.2 953288065 1019181962 805641598.4 620281321 9652262.567 7154763.632 529637230.9 528299512.2 203786802.5 629176465.4 917104369 191125850.5 587545327.6 526429958.7 805776221.4 1251542093 312631563.5 811696764.5 857798790 744782816.3 739270703.9 610457243.2 616262037.8 616478267.9 5715531.135 606314802.7 564028841.1 659462527 1179813701 1218655002 1278021511 1327390978 1129105384 1091280748 632701764.4 640333605.6 316831954.2 713807186.8 674160303.5 669068041.9 128406502.2 548242977.9 617976487.5 424498972 994738802.5 551479083.6 507004948.2 662173521 627937511.7 644814448.3 618372816.7 475990582.4 129441960.4 641527169.2 573889680.6 358341286.2 675425724.3 966742756.4 922776797.6 127891369.9 307317829.5 877660802.6 124498618.4 501987279.9 356936595 524409122.1 478206983.5 708569776.4 558245613.2 837122354.9 383176962 641289586.1 721574774.3 1099012280 1046240526 1031177297 674855109.5 - - - - - 97.9914 127.4 4 97.9975_161.5 79981.90375 1362911.505 1954654.94 345736.8834 1141029.493 1285488.555 0 1194408.96 1672343.008 1761196.432 1027229.146 1201885.016 1791159.487 1881576.711 1558884.035 1965653.782 2498669.284 1951242.07 1863283.191 1242892.257 982650.6174 1340022.148 1347250.532 1400435.565 1484037.956 1220770.02 1560074.751 1610931.157 1322266.444 2030595.02 2105605.83 666796.0205 1571186.379 821729.7398 937812.077 1218414.417 1235325.226 1011281.471 1245843.362 986793.2993 1440453.269 957221.4097 1053903.311 1588928.882 1498922.912 1364844.374 4290570.474 1640866.088 4216804.334 2144613.675 2922621.592 2737898.142 1169697.533 940337.472 766270.9195 2781785.463 2092020.924 1202344.447 983689.8795 1420163.902 1800714.377 1163902.07 1069803.602 1756239.756 1750342.618 1093927.756 1073514.904 1144918.18 1485471.171 345449.3001 1181770.639 1055083.505 837947.1664 466544.3207 892659.5776 776292.6072 649828.1238 1444383.527 2235957.962 2093946.197 2964113.178 2212992.212 2145656.962 1802157.47 1215284.029 848844.9807 1010063.976 942156.9338 923952.321 396258.4334 711103.5566 777611.9669 1454614.768 1150104.284 4030665.534 3603373.607 2467150.237 2460035.837 2996728.762 2406537.491 1011361.921 845676.9767 1060289.189 1226867.056 1086967.049 1568326.1 1390432.575 1340498.825 1161307.147 1800611.233 1526751.424 1924934.424 671454.5087 2005905.88 2605333.941 2895374.184 1253210.324 1155789.069 832337.5393 1077018.828 804507.8681 594416.0387 1199610.924 1257866.234 1327454.775 1328220.959 1042642.967 960991.8484 754705.9275 3435999.419 2012134.038 653677.8301 1434732.998 1650020.817 648315.2202 1034297.412 384783.514 729171.4278 1078410.599 1477191.134 967174.3797 1426247.184 3566633.571 2741549.371 3567916.177 4630152.646 2876387.855 2245321.767 974722.9834 1188893.847 1011814.811 1227840.947 1349728.233 729397.0896 957554.3989 1331380.862 1553451.737 2076251.074 2153418.519 819618.0831 1378614.149 1047574.317 1036010.131 1172380.901 506687.9164 1386002.898 771253.9413 1086507.389 760267.6526 1068539.957 2292721.058 1950919.784 2153017.927 1053611.262 696076.5994 1574966.439 1124590.565 1438404.919 899026.5859 797009.5458 814513.646 1356263.581 1076222.137 1725058.088 1579811.348 1793430.423 876548.9816 3381189.755 3414536.743 2091150.933 1378793.792 C01998 Acrylonitrile;Propenenitrile;Vinyl cyanide M+2Na-H Multiple NA 97.9975 161.5 4 97.9975_288.9 480962.9961 366401.0936 561893.5067 991267.8793 436736.5729 133302.985 478977.1607 424263.1715 165152.7018 194848.3245 91731.84175 301118.8796 163324.8333 259469.9496 555534.1424 301555.2033 644593.4859 331241.2523 208090.4981 198637.6153 170002.0462 121986.5715 435974.5023 175500.2516 275731.445 152298.5045 392281.8157 411144.4994 505225.5149 494348.7759 694749.4121 411227.073 167195.501 371875.3646 289005.212 265338.4199 284426.326 131012.106 228897.85 176251.0731 313077.4525 352700.3373 369830.172 474682.3758 451418.6387 276363.3126 534004.2115 551607.7076 444119.1319 243236.1428 394291.9369 358261.9095 325881.716 559533.7522 266153.4334 598975.6244 549129.2256 473082.6855 573000.4729 215485.4053 661888.7621 301925.6393 189014.7763 0 679597.2897 443218.3776 302853.7637 237778.7244 330343.1797 127732.3978 418503.8353 311204.7171 374829.489 423530.9399 255899.2333 212400.5457 461542.5439 267704.0296 524190.0269 301864.142 515302.7646 506627.1593 498742.1847 287074.4816 239988.6239 469520.5142 349044.3288 361372.7679 347735.3884 407979.9808 270018.5909 367446.4916 118425.4879 232557.6286 545728.3803 425430.5202 212065.5609 519832.1386 363242.9534 379269.3659 264987.9167 202257.0114 279688.1101 369271.8134 398306.959 574416.176 164435.7176 88484.43002 243452.9936 413297.4387 568688.2175 711142.1848 343123.5017 302823.9414 539124.4905 443953.4226 331518.1087 397172.6754 213925.6608 256047.5268 367307.8305 435432.4317 348128.9936 413961.1982 688820.8886 319797.0344 415630.1288 515800.1896 500558.4171 352214.6673 393465.6739 158600.9597 463123.161 454862.1281 190869.5499 361118.2298 339206.3675 227025.8124 376012.9583 360571.4514 321270.5632 281272.121 554253.6146 498202.764 430369.3158 693104.7348 211873.8831 567171.4338 347459.1581 280844.5733 690674.13 278564.9944 241127.2957 313057.6881 384349.768 225677.5489 350905.8934 485206.4347 565369.7658 441681.5814 217978.2689 500028.7652 0 0 0 357905.7918 289249.8234 536630.7534 411497.1802 414376.8083 510873.7424 492605.6902 385295.7071 605187.3894 322573.8402 235538.8306 273749.9036 192171.0848 173715.7706 322047.7835 193644.3475 185517.8364 320856.3007 188569.7759 230051.7252 459396.2098 297671.2911 291639.8843 267828.9788 343239.5553 598921.8418 C01998 Acrylonitrile;Propenenitrile;Vinyl cyanide M+2Na-H Multiple NA 97.9975 288.9 4 98.0085_288.8 708590.5547 462637.0879 0 778280.0111 419087.204 548484.9052 844819.4777 719586.3468 488759.4641 498299.7141 614256.3737 801519.8611 398368.1443 565566.3377 585493.4473 621878.9314 903488.2688 924747.4759 894816.4309 801655.5889 1052420.329 796637.0391 1261163.658 1256671.283 908040.3695 527696.4462 1157393.479 350014.357 646582.0005 255729.0011 730775.9042 692832.9286 388348.2409 734684.0657 804902.3078 874139.7477 1024102.97 1205406.412 1248756.082 991316.1148 827128.4985 796660.5304 685194.0957 325558.1773 620898.7435 186728.3171 179593.3966 856171.7856 732903.9438 485143.7275 404182.9113 623990.9774 836236.7872 868619.4113 683372.4256 929402.4787 912136.0858 853155.1331 974122.9399 967919.2857 1157252.199 963441.6037 862007.9004 1842062.428 1562496.112 1009700.556 1128215.702 1168567.289 955702.2184 1086652.967 745762.5357 762870.6626 485867.8859 451694.1889 670909.9081 508632.1776 412181.7791 615512.0212 618782.4659 573734.201 506255.429 674213.8233 462302.9483 541394.3638 603532.1226 495971.8278 678576.8316 729270.6794 697386.7768 669187.8466 759328.5435 595371.9985 459958.52 398053.5593 0 423149.7422 257935.6966 974854.7818 860576.8801 823401.6218 928458.5953 1103957.087 428583.4179 872529.7184 955771.3123 731445.5804 1003232.066 1275938.942 870707.5583 523457.5755 395682.9206 567334.1268 710861.8214 519808.4671 624671.2542 0 514044.589 571021.0085 1140079.748 420061.0287 1078541.278 1290258.726 719173.5316 884430.951 901401.7788 327833.1264 775260.4177 295126.2835 286069.2167 990700.3925 525813.8812 419688.6164 657383.9493 880139.6974 797074.2013 723296.1356 795850.561 883167.4093 529799.7567 727251.1541 349613.9249 340036.0129 775476.9489 0 945291.0986 0 367968.4563 917301.1283 938448.5236 1162441.1 294853.129 1264444.119 810498.786 869603.5757 617037.1077 361091.0371 1087864.921 606454.7812 845714.5318 978739.7133 527466.4238 574888.4309 0 101421.3637 0 426491.3791 239021.8079 1183432.602 1214119.968 935419.8245 784121.7794 767062.6965 833638.2772 425723.9936 482312.6333 782627.276 489807.0097 607909.017 653896.3469 703205.7542 768454.8051 557971.4351 454793.7524 714810.8778 563785.5019 753250.3329 620615.7472 858571.9779 887065.91 682044.5529 981163.8231 - - - - - 98.0085 288.8 4 98.0136_285.9 60217437.07 43057150.83 44193890.18 29466947.74 53621853.46 31229519.7 46538387.8 27631342.6 56614987.15 40763393.17 30604084.88 28026089.05 49223507.73 40025125.46 45282208.28 50921479.69 55312013.24 38163440.91 35931810.2 62162664.1 35293491.98 54631192.02 22220707.62 59425826.45 53314187.16 46246208.4 47272007.39 36838451.82 38984855.28 51437529.33 55547426.47 62799378.5 45903777.63 43513139.8 30949529.32 31403567.85 52979557.6 57664271.6 63603049.1 37740141.72 32409501.42 55292593.41 41790673.97 36341220.69 51602643.61 44067553.44 22765584.38 27716002.83 20483872.93 33200002.75 35506551.4 29710271.04 48075373.5 35122160.12 23374759.12 48088679.95 45362566.94 43013774.95 41644636.71 36659369.11 26799194.21 73613063.53 70031437.21 53693628.58 45165701.7 35193641.8 39109512.08 28804438.2 51352793.11 50031751.63 45742258.09 60564970.07 33400557.22 29728694.13 43586043.8 35873068.89 32391587.01 33757777.06 33924083.07 37102819.75 53904915.92 69825229.22 60524387.42 34758717.59 59472729.32 48048516.65 52033384.15 35896372.15 43866766.51 50387625.02 37176078.93 47493060.27 51191021.41 51805720.72 29620333.25 34799871.91 47491227.37 28961546.11 15013721.19 34560984.97 19589971.14 24761046.71 65847480.13 46940876.76 38006486.69 58626599.42 76515572.19 52103078.17 41153181.07 40278456.83 61726567.05 60774337.3 44423377.74 49421720.75 41130601.72 34291375.62 35659235.44 45126037.47 60302289 48369712.39 35772442.43 35213728.29 28175389.45 53642866.95 45974967.26 61036704.8 50738640.31 61386590.62 34247650.44 31700718.47 35560447.87 21085474.77 43458740.76 37010025.35 48910463.33 45118264.79 52126423.64 58538759.46 45599511.58 41135826.35 48026917.8 49616945.64 40819423.65 30584307 35998356.72 20207640.89 20727619.77 13753057.42 44646785.02 45067509.38 77698569 48363791.76 45438449.2 61918493.07 54147781.35 43836612 59277458.15 69924475.19 41100749.93 48297583 43181231.99 38622394.21 39792725.55 34846841.87 44808472.95 48246301.08 45876781.02 44089953.1 33523373.58 62101525.74 52542675.89 35791729.11 41932060.59 42128664.42 45546731.51 27627050.45 57042250.86 47134543.66 50822104.97 44917293.45 57279835.11 41998435.19 34108397.92 43203213.6 48846483.87 44646147.56 44320568.68 28906901.15 24809889.74 50499678.34 29318277.6 - - - - - 98.0136 285.9 4 98.016_102 1071451.369 1119133.779 895893.3426 2206315.827 2195835.204 832377.2984 1675002.615 1557990.761 1926235.316 1740199.098 985860.9902 1459933.161 1273311.633 887210.3821 1465059.152 1227008.632 1685208.68 2246914.684 1994108.371 1356983.074 0 664140.1094 1245483.456 1112554.101 590238.3833 693778.9133 1003724.709 762576.797 1107702.534 701868.1903 1247417.519 1139162.904 963673.2129 970497.3333 1007982.593 687319.9705 962236.2716 1182872.658 1265372.532 1557854.495 1949951.329 1110655.961 943782.9209 659543.6531 0 463546.3529 1289548.258 1655860.1 447839.1265 0 1131914.519 1973126.503 1843329.61 1476729.103 1455829.088 853489.9303 2057638.351 1234124.08 1477204.161 0 1011110.985 2154902.334 2120794.431 1881528.24 616966.6514 673466.609 1536173.41 751552.4499 1202508.131 1544836.077 636361.0589 1991520.296 316194.0732 270254.4946 1250412.008 767985.7211 707167.9994 263387.5625 509906.3549 357926.119 931658.4447 800822.8872 776305.6636 845126.2031 597170.6272 1216223.81 847459.5248 614027.8971 0 892169.0736 1172701.485 0 935133.2474 582731.4508 359342.4788 0 1062730.692 141622.5582 359935.7462 0 307408.5278 480831.4218 1800977.851 1145398.622 2015378.288 691061.0284 1419809.517 1437727.31 1317204.634 1241967.957 1128128.8 552741.2917 1110053.722 2553431.846 0 1269525.017 711286.5966 872537.3205 841220.3652 0 362432.0975 0 1995232.747 729516.7452 762653.0047 1222870.523 1572300.166 844356.1037 1878701.187 0 0 586801.3258 1139899.727 1255977.984 775467.331 697312.0139 0 523529.4128 1130069.392 1877640.064 305868.6266 1018973.314 0 0 0 1076104.108 0 792613.5818 320769.5615 468545.4909 2112657.107 658540.1662 575882.1891 1655179.602 1178890.763 1442529.959 440579.6451 1584293.818 678033.4168 1479127.597 1421624.344 2132519.096 1022821.165 303010.2437 2313220.926 0 806753.0938 1276631.643 1607824.143 929722.8538 1035339.906 406044.0854 1530822.197 633500.6439 0 823975.1782 0 573772.4877 902858.2345 0 1014336.098 0 700511.9527 1001775.403 1347489.76 377694.7607 196965.9445 137434.1768 861370.1622 653805.0738 1285265.022 - - - - - 98.016 102 4 98.0162_197.2 1979599.955 1986566.182 1352588.89 2292422.397 3282338.408 1921481.574 1417214.916 1395867.219 3096257.913 3721064.689 722842.0885 0 2077679.4 3152075.788 0 2632361.667 3901834.072 889649.7582 2281939.437 876986.4231 1463197.753 1398930.153 913051.6499 1377162.98 2645473.456 909676.5705 855841.0083 282666.2093 2585613.729 1678875.92 1815130.491 1972215.94 1161344.706 2981297.023 1087729.628 577840.5575 1805173.353 1546711.169 2123226.302 785222.4689 1556220.417 1143345.502 3490936.968 1372281.191 6679861.614 1063044.973 510731.296 2913701.749 1672025.042 0 1917849.886 2009071.042 2606976.582 993642.4255 784100.6487 1727837.485 2443814.057 1994456.189 1419012.128 0 3328642.786 2516659.049 2727452.987 4040931.856 454590.2899 1649631.086 1827671.728 651023.9905 1084432.787 5782981.222 1240843.374 0 335342.9175 567777.3693 295161.5235 371286.3501 998869.486 221179.2085 0 78625.86327 1427678.308 2191288.908 1634785.349 835541.2399 3093922.827 3639675.817 2779763.414 684838.3863 0 1553158.936 802503.3612 0 1405259.669 911971.1627 738637.49 494490.3197 0 622835.3758 904456.8411 2206559.882 554493.8137 317964.1531 3280584.511 2085341.814 1319560.851 2510383.234 3943111.2 3415391.519 1987951.434 1204393.693 1822303.889 4065155.979 937808.392 2961370.141 0 231266.3482 1275903.61 1312090.53 1623433.691 0 450866.0821 145420.5734 862607.6229 2232286.511 2650723.835 1673225.472 944137.8134 2036030.714 2391050.681 0 0 2511341.144 575287.9904 2274331.378 1868602.001 194086.4162 0 1511057.018 1184815.031 766765.9351 671231.9142 2962875.484 1293398.041 683168.0083 480379.4693 1038715.849 820631.3 953249.4338 1202122.136 521287.8423 4698725.714 756101.911 347851.6397 2559408.293 2719403.088 468097.5574 2778230.066 3970354.097 716292.1491 915867.0178 1211959.088 1793640.086 0 2148249.717 1270419.146 0 348295.5524 1097504.332 696510.0045 0 1197520.004 0 539577.0161 2322605.476 0 1395969.789 0 0 1234263.128 0 779348.7013 720157.0572 1798339.505 355027.0482 1788625.933 887871.8428 1395104.03 749526.9766 791233.1932 2439769.615 7913690.158 - - - - - 98.0162 197.2 4 98.0343_123.8 0 1634178.003 1042664.967 0 2889794.25 4978429.108 767732.7642 3438911.186 5151764.053 6500929.74 5106847.523 2769475.232 5134877.992 6431248.611 3624340.265 8542198.328 8888795.161 2413126.112 1688983.8 4047222.007 6706187.409 4705743.882 2110478.156 3306825.432 3478459.121 4626843.504 3225976.22 6631271.284 2205721.411 6009149.176 5537193.482 4710362.3 3762390.222 755856.2754 4188442.455 7473610.273 5960049.858 2108693.022 3189797.989 4228832.224 3608773.607 4333416.15 5432569.646 4879889.882 4367161.214 2484399.251 795317.6257 1178769.81 1960389.871 2332285.737 0 0 1961591.053 0 2753015.325 1850123.993 2264138.034 3621145.529 2652754.151 2733262.117 0 3148538.357 2585133.221 0 6618932.734 6539426.462 0 0 3780379.688 0 7502661.42 0 0 0 8546779.259 2971624.134 9249865.973 0 0 2437511.14 0 0 7205272.711 4535707.172 2679614.695 4164416.574 0 0 0 6817545.319 0 4309328.855 4081553.763 3154295.834 0 0 3033105.058 1773510.516 0 0 1141036.255 4588493.864 10183040.67 1294027.52 3663874.454 3652266.367 7014452.363 8732469.864 0 2512745.373 3534317.629 3518278.774 5240078.775 4881398.046 3821178.668 3256442.215 3745287.023 3766586.215 3182330.402 4044664.089 2354012.305 0 2875945.822 3342203.784 7367033.913 4223301.848 4541340.884 3088799.021 6000486.644 7013080.067 4433284.275 3887501.337 4743677.066 3688621.888 5078535.805 3405923.716 2974670.924 3282040.641 3524484.018 4012999.923 3414138.159 3145442.995 0 0 0 2003740.978 0 0 1656413.355 0 3238000.961 0 0 0 2761990.535 4049732.384 0 2820248.73 6474410.75 4864024.319 5619685.575 5348785.374 3829531.232 5176783.001 3973430.325 4061844.919 5317753.763 0 3248988.407 4074363.878 4230460.78 5147798.57 4120343.659 6789416.43 7877301.231 5549287.694 6903176.094 4282141.525 4344742.686 4870402.799 3725531.257 4885005.211 2599753.578 1683515.848 3201537.567 2457654.543 1645481.697 0 0 1166159.425 0 - - - - - 98.0343 123.8 4 98.0568_41.8 1211142.794 0 0 0 1149576.931 984622.6212 1395077.755 677533.8886 528664.0501 849768.389 2526795.029 0 8869697.809 2104944.31 635783.2436 2439756.043 2207901.986 722892.2845 863618.6485 649775.9334 1062250.039 1079054.784 1113962.683 1006137.72 1006540.354 1328106.503 2144835.238 1271942.55 581328.5986 0 2036779.95 0 1863292.295 3573199.159 0 6971513.164 905679.1011 1309286.267 647132.4153 1162707.787 1256746.889 2335905.349 2552063.79 1498281.711 1094270.46 955621.6643 0 0 0 0 0 0 900587.5598 513769.286 1840814.913 211183.4089 2651357.872 1522710.952 0 1422369.199 4860759.203 752536.6824 689223.7262 1139985.985 847021.0548 1062554.979 746503.1279 938300.9783 424737.3293 419496.5558 5156679.912 3113071.149 658274.4758 718951.0649 5697101.064 6553813.772 4180948.91 769478.9659 934812.3911 3081025.491 2598948.188 5985973.662 968063.201 0 0 0 0 2153098.521 1092439.393 312168.8583 959467.3346 2911058.74 962256.4894 1058371.247 0 0 0 0 0 0 559245.5604 570965.9915 1005944.308 547872.4304 250843.4438 685789.9791 2720874.826 4697388.317 1442048.732 9899433.778 375047.6752 242917.114 1327212.294 2682571.441 2765231.246 1051992.837 0 494529.5939 2926820.645 0 610738.8544 675867.9782 3249979.292 497723.7816 4351632.978 3842132.843 7364255.579 0 596774.7268 0 121540.2743 1058129.911 3987951.002 1944826.132 6523950.601 1353176.988 1256740.63 674548.8891 2471321.253 1133354.031 949323.735 844981.3619 0 0 0 0 0 0 516134.1821 553234.8232 1482358.613 760189.0123 3370444.668 2114876.098 4358433.303 1066906.796 0 0 5676932.727 1604551.227 3840655.118 4345112.51 0 0 0 0 0 615934.6909 503743.5453 0 0 965301.8933 1197074.27 5344798.458 1172370.844 1551522.065 0 0 0 0 975786.5313 0 757508.7357 1940801.211 2723260.313 581100.7813 554861.9577 0 0 0 0 C01104;C03194;C05771 Trimethylamine N-oxide;(CH3)3NO;(R)-1-Aminopropan-2-ol;(R)-1-Amino-2-propanol;1-Aminopropan-2-ol;1-Amino-2-propanol M+Na;M+Na;M+Na Multiple InChIKey=UYPYRKYUKCHHIB-UHFFFAOYSA-N;NA;InChIKey=HXKKHQJGJAFBHI-UHFFFAOYSA-N 98.0568 41.8 4;4;4 98.06_28.9 7274992.046 0 0 1676319.924 10377422.61 9079829.231 3369968.885 6520443.28 31039685.74 12147947.81 15588377.6 10853512.57 20725346.44 6796723.824 12216586.7 12724566.1 7544839.602 11666840.39 9649036.015 1564271.254 12164588.08 17067058.22 4316733.701 5922640.915 10384006.24 8817523.471 26746952.91 6665329.368 7891112.14 0 13623208.37 5186086.872 25329501.03 21340786.59 0 0 6569535.528 3955935.367 6291432.982 1829371.428 4829805.201 8792893.542 9974629.348 3723490.071 9117372.637 6591031.072 5442357.974 2571600.479 4198651.729 0 5092693.264 7946981.442 8039768.23 5086581.871 8410541.031 2896175.004 12133811.91 3160371.26 13431079.97 15124008.25 3977941.557 6895435.34 0 5009937.341 0 6773254.544 15040743.98 0 36484880.01 4197585.508 3059652.447 14941253.58 5124960.392 4809070.452 10183221.19 26483751.72 10638581.8 12444917.07 4371101.998 22985163.23 10324236.33 0 0 16352941.22 3968032.408 51807258.42 4781509.351 23767423.49 4027939.395 14165930.14 7771875.477 4401281.537 7520432.854 5560960.926 0 0 0 0 0 0 1326205.893 1033974.757 3325115.934 18430369.93 23979623.52 10818384.51 5308019.177 7745886.112 1403970.434 19208020.87 15998241.09 0 5919469.836 1228637.095 22704688.82 5787279.971 3094893.986 4401070.444 6183315.362 7425512.522 1619660.173 1714168.347 5082317.706 0 19052521.26 31709620.28 0 12587948.51 7304657.006 25410477.82 31064750.51 19974654.3 37210880.18 5967271.943 24707814.47 2393450.104 10894587.88 7350679.659 0 8751631.393 2063170.701 4488088.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3337835.951 0 463669.7186 0 36732.26157 162529925.4 170611165.4 251301301.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C01471;C05986 Acrolein;Acrylaldehyde;Acrylic aldehyde;Propenal;2-Propyn-1-ol;Prop-2-yn-1-ol;Prop-2-yne-1-ol;Prop-2-in-1-ol;1-Hydroxy-2-propyne;1-Propyn-3-ol;1-Propyn-3-yl alcohol;2-Propynol;2-Propynyl alcohol;3-Hydroxy-1-propyne;3-Propynol;Ethynylcarbinol;NA 1986;Propargyl alcohol;Propynyl alcohol M+ACN+H;M+ACN+H Multiple InChIKey=HGINCPLSRVDWNT-UHFFFAOYSA-N;NA 98.06 28.9 4;4 98.06_99.7 1913482.373 1979674.701 1144555.643 1604731.585 715287.2534 754189.7682 640896.1942 679452.4922 766374.4078 914946.3145 719517.4941 714121.6644 1077791.615 1044099.295 1282667.313 917347.1652 1083627.195 838227.6566 544478.7254 600123.0105 708172.0308 831001.2438 532341.0911 670804.9438 666316.7702 764011.4954 1110309.995 1152810.923 1065702.418 1177532.146 1105934.921 752611.8686 614712.0799 772965.175 826776.7295 795899.0022 654139.5274 850841.5478 322942.6218 928718.8751 973638.3104 1077425.594 937323.2359 718440.9051 628833.0049 711144.5809 889675.3443 530534.3686 947717.8554 1490391.039 1986109.172 1971598.803 946309.9802 642132.9605 1194521.949 891632.446 1251674.645 995187.1679 784867.8762 1046346.111 1087174.363 1051984.353 597260.3035 1630687.872 1012645.596 639891.0791 849045.2708 666195.5474 885358.0849 655115.4511 549759.3239 785494.1198 562409.7805 527607.7024 760513.3156 722301.0884 846723.269 1025528.96 865322.7606 786364.6376 1103219.69 1046442.256 703200.3783 415945.1658 486044.2054 1214633.667 524667.0963 571171.6015 545840.8759 628973.4597 635575.383 647113.0973 430884.4581 389723.7992 1507719.784 1070494.781 1335331.925 1531193.735 1124109.194 1559846.847 642938.6666 621596.4832 753436.9454 712742.6406 994374.2224 791655.9889 748306.5495 692398.066 867141.4353 1361087.543 980390.5138 822353.5833 1057783.533 1062127.413 1316688.079 804616.0243 706225.9609 796810.4443 808470.1225 840501.8718 562790.8383 547360.1243 826813.4646 597095.062 784394.0384 727957.965 843400.7517 836239.3354 1538754.138 1467154.869 1064587.207 840610.1394 982255.1228 647572.9791 1195954.214 440980.5978 652223.3312 484175.3692 595702.4769 684020.2143 697453.4193 990492.6276 1456198.071 1655970.738 1900570.21 1086260.496 1080359.489 946885.3939 473345.972 569536.6735 601846.7509 668871.8857 672749.5486 665846.437 599206.1273 508663.0718 808207.6547 1272368.823 595685.6503 784240.417 828513.3837 907058.8234 1468970.901 1632908.55 3242421.76 1005389.096 932436.3781 924883.3868 744577.911 671550.0705 890255.1453 818271.2227 794752.9477 803541.9153 1014246.453 860910.9857 680719.2566 665165.7287 724612.7134 751326.1712 1050719.092 672974.5614 625305.8493 903621.9732 851130.1898 733730.873 654225.8507 799362.6997 904874.604 793120.8071 980606.4969 C01471;C05986 Acrolein;Acrylaldehyde;Acrylic aldehyde;Propenal;2-Propyn-1-ol;Prop-2-yn-1-ol;Prop-2-yne-1-ol;Prop-2-in-1-ol;1-Hydroxy-2-propyne;1-Propyn-3-ol;1-Propyn-3-yl alcohol;2-Propynol;2-Propynyl alcohol;3-Hydroxy-1-propyne;3-Propynol;Ethynylcarbinol;NA 1986;Propargyl alcohol;Propynyl alcohol M+ACN+H;M+ACN+H Multiple InChIKey=HGINCPLSRVDWNT-UHFFFAOYSA-N;NA 98.06 99.7 4;4 98.0601_246.4 1283145.711 1169265.981 1887453.861 1695816.694 1446773.592 892070.5512 1603933.098 972689.8269 935463.2002 1396327.523 1061237.717 741848.8795 1506905.105 1762721.985 1763168.057 1777658.26 2562667.708 1156251.27 1274504.942 1183027.081 1274372.408 1691528.511 1467546.081 1421844.097 1418203.327 1145394.041 1593940.895 2247597.899 1791781.03 2442674.155 2365640.398 1465251.999 1470092.518 896568.5511 1554897.103 892889.4787 576117.0738 895899.444 1042338.322 771773.2898 1553380.257 1629319.172 1101547.185 977564.0725 1737794.524 1172191.206 1863784.28 1412661.33 1309545.615 1897998.815 1672730.474 2002079.962 1166644.836 1067871.58 1406305.858 2021389.419 1514619.14 2193103.869 1944948.868 1418361.999 851556.4036 1489991.451 1375197.118 1659030.895 2796675.466 1972582.695 1890774.457 1192810.475 1837715.478 697964.524 1520149.854 1154536.421 371765.0215 846233.8457 744767.9083 954193.8076 1592001.565 2417718.971 2407164.489 1218162.669 2899435.47 1826571.69 1776390.42 844133.8553 922271.6227 1083139.382 1112632.513 1376477.27 1344817.96 669468.7382 1254376.972 1256088.479 1074625.847 1805885.431 1849882.937 1307095.605 934485.7141 1279765.021 1079090.202 1541817.189 1200971.18 1330673.349 790208.8623 583941.6738 1555907.89 1358138.214 1628200.351 1090917.198 1781664.036 1690351.693 1202137.916 1448818.148 1352921.761 1266716.707 2547013.823 2811567.721 1021207.725 1351045.463 980418.3553 935816.8832 826940.3072 1476637.998 1152297.419 619373.8276 875589.0343 1349011.165 876267.8175 1270251.387 1696909.707 2194706.064 2032897.942 1671665.867 1700163.27 1420556.718 1345991.935 1137513.16 1454376.044 1215129.186 1739984.122 1192716.208 816933.7955 677451.6492 1656049.75 1570572.726 3076809.431 1510076.555 1513198.327 1256678.021 1027983.94 1013072.48 736163.3127 792321.8897 1122108.074 755808.8574 1040273.196 1082441.784 1109895.17 984238.1991 1387635.813 1268685.483 1330537.136 953211.2262 1818131.815 2689801.55 3754105.461 2956753.739 3096685.904 1071722.073 1818026.602 1826211.217 1757299.238 1700042.872 1189550.737 1482498.015 1293286.822 1321625.471 989412.8159 1037457.094 918119.7574 1392638.834 1039274.586 1299270.874 1013381.824 1241149.711 848204.1827 1422492.716 1290816.271 1596836.528 1403127.391 872871.1155 983025.2261 C01471;C05986 Acrolein;Acrylaldehyde;Acrylic aldehyde;Propenal;2-Propyn-1-ol;Prop-2-yn-1-ol;Prop-2-yne-1-ol;Prop-2-in-1-ol;1-Hydroxy-2-propyne;1-Propyn-3-ol;1-Propyn-3-yl alcohol;2-Propynol;2-Propynyl alcohol;3-Hydroxy-1-propyne;3-Propynol;Ethynylcarbinol;NA 1986;Propargyl alcohol;Propynyl alcohol M+ACN+H;M+ACN+H Multiple InChIKey=HGINCPLSRVDWNT-UHFFFAOYSA-N;NA 98.0601 246.4 4;4 98.0964_39.6 2519285.525 1558906.273 1331260.506 1220188.693 34017083.64 32279620.91 2239845.349 793452.1917 12634576.85 2408266.593 3420738.635 13771453.26 3873732.543 2960247.173 1485543.717 4997166.295 7082502.107 3487930.251 5173966.437 1773107.33 6022650.805 753535.3598 2332798.775 1415070.436 30538221.76 30498461.15 13468417.34 5224259.752 4513327.393 670315.4193 3716651.513 2094063.147 5115618.916 13185965.01 18617375.59 5934400.945 1505583.178 1508000.36 1029184.863 1110855.299 1964652.994 2345212.695 5346890.965 1565320.157 26768360.57 29429933.08 4936256.234 3140607.69 6345581.344 11167003.77 4307863.9 3800073.017 33940880.17 33139990.5 10886465.9 3832457.854 5578530.115 4623024.583 11937808.47 3255397.155 2428428.174 2535727.541 10043078.35 2343446.937 2024420.641 1742867.171 3601287.367 4874978.573 7073778.089 1605673.018 2371747.274 1857294.01 28293732.46 29717471.27 3161451.943 6699285.662 4085971.714 1626368.69 2528700.349 3606817.624 1957073.777 3072508.272 5961868.947 4381196.776 1945102.791 3033772.612 3597786.911 2815588.357 2045918.552 2565639.617 1782570.357 1437546.355 32486344.75 32466260.44 2693703.814 5002818.698 9436967.289 8326310.72 3217686.05 2910690.633 26216869.35 25258584.41 1337286.521 14686555.25 2000545.884 2219774.435 5483133.959 904743.7691 698055.6897 29726154.4 1241127.321 1705854.114 1973706.299 2051484.013 3195384.2 5584069.197 940362.3311 3150601.681 1721216.908 2180197.639 26412137.54 25689769.02 2470948.54 3003285.261 2950495.387 24786330.75 2628892.911 14723593.47 10288048.47 2723716.135 3214802.397 20789142.72 4170150.483 2055295.385 4475132.33 1010019.45 0 1703014.981 3814689.009 1895854.323 28311259.56 28722181.02 2617386.748 2165238.113 6360301.986 6100599.821 4242413.91 4508164.197 30554569.3 29670741.7 4381094.342 589815.765 5960592.795 1340137.609 4487460.855 2350488.486 1552933.259 3016993.155 3794588.689 1914532.622 2267647.953 3676586.733 1077363.295 755642.338 590821.8769 5794369.763 5015350.938 29175894.45 28944660.94 1857277.721 6645813.907 4978559.477 3526409.919 1911565.859 2513965.316 7210343.038 3461627.827 6141452.567 4709521.023 2861316.109 7530758.121 2722403.604 2306742.19 14514031.77 3686904.79 31575376.83 33196743.81 5186412.055 5389968.974 8278000.388 2779639.627 - - - - - 98.0964 39.6 4 98.0965_229.7 1747102.809 1226359.741 1251155.721 1218744.456 1907728.237 766645.1332 1372703.718 2054058.469 1995844.376 1865192.469 1450212.547 1963934.474 1060445.433 1076802.437 2214679.774 2728244.317 2501381.96 1596392.954 1536123.583 2248061.463 1829843.129 1798886.469 1603454.3 2244789.718 2228236.843 1650605.424 2072223.677 3078434.011 3049263.908 3365148.568 2698957.034 1414347.412 2098247.12 2672602.671 2097339.237 2352661.749 779997.7398 1281980.768 1969626.78 1636935.299 2451810.962 1960640.394 3061583.205 3796378.623 2544598.468 2232517.499 1864185.963 2223882.307 1822087.298 1714010.651 1275530.817 1268341.957 1301894.985 1902595.345 2214004.227 1107439.441 2355323.709 3072345.093 2453016.845 1860619.207 1671242.913 1984422.676 2275832.566 2736987.163 2594876.932 2535045.484 881896.2463 2460292.304 2019126.478 1451845.698 2064137.842 1079108.48 1327038.248 2040465.344 1377867.934 1543958.445 2305175.742 2280027.368 3236726.621 3375676.411 4326481.248 2593744.898 2778317.924 2133389.567 1908761.483 2174809.483 1814716.299 1247729.104 2112711.977 1326882.653 1881563.976 2186016.256 1892271.882 1954296.701 2063179.573 1659379.69 1926650.014 2030613.611 2478174.859 1736839.072 1364687.133 1973921.707 1613190.394 1500331.229 1880445.395 2031186.089 1816960.908 1554019.553 1115627.21 3794299.331 2762896.223 1792831.195 2695957.774 2980645.769 4700575.117 3427175.091 3027345.927 1743897.833 1831157.127 2279505.339 1731549.051 1912244.538 1310126.976 2018147.942 1674736.788 2282737.68 2221943.531 1364373.505 3175702.582 2834637.083 3472090.885 2980059.789 1897213.135 1539541.725 1668890.106 1489642.402 1332773.031 1520830.877 1067652.478 2228046.748 1697140.195 2060375.134 2635938.052 1981953.757 2602848.133 1963251.135 1088073.121 1832185.187 2194382.517 2326978.963 1792050.333 2074545.164 2784744.423 1617616.027 2235509.296 2306519.769 3185513.677 3533807.836 3348797.017 1678767.278 1916128.297 1568689.091 1354962.809 1563839.87 1248264.414 1370376.467 2069425.449 2183407.509 2705239.964 704391.2044 2060610.251 4809842.394 2993112.928 1871040.716 991623.126 1725190.767 1433729.62 1716114.046 1175943.565 1521003.874 1527471.227 1264685.523 1175185.216 2117521.927 2835090.415 3070436.531 2256023.003 2445439.696 1255557.394 1320383.772 1776900.614 - - - - - 98.0965 229.7 4 98.4942_252.2 5050075.801 4446721.727 3010580.943 0 0 1762716.942 3063210.764 3181058.253 1119601.471 2336065.187 2233462.659 0 4764369.656 2109049.793 0 3846988.603 9548818.408 4705593.287 1935967.863 0 0 0 0 6017630.274 5982987.163 2936360.865 0 0 0 1857770.888 5847913.141 7078864.308 7015353.39 0 0 0 2549938.881 4104129.973 6078384.284 574935.0595 2103310.563 11829648.66 0 8004332.216 0 0 0 3091901.019 0 0 0 5177918.951 8313843.525 360043.1687 2485156.517 1575296.061 4187334.073 3262464.462 0 0 0 6435737.995 2738589.966 9278530.444 752763.4023 3081336.387 2509719.968 9054084.01 641109.2168 13280329.36 0 7664493.415 0 0 0 0 1053330.131 0 0 1542191.11 0 7902478.57 0 0 5701859.802 4809555.266 4980071.612 0 0 0 0 0 0 0 0 0 1354144.177 0 1336694.573 415391.2214 435270.4785 509502.9062 6702452.244 2891558.501 1562550.789 3934148.346 9542730.573 7063615.698 5145848.487 595865.9867 7921494.63 8033419.849 2023575.216 3292415.518 0 546784.3295 876238.2402 0 4234431.525 472072.6733 377989.5871 0 862319.4479 2035392.092 3538412.902 8181844.634 0 6002973.191 2965514.153 0 467017.5076 1496006.699 6061340.506 1331510.471 8293141.168 0 0 2038777.068 930622.7561 1957398.545 0 2302893.038 0 0 0 900511.9475 0 624348.9674 542152.6434 2097030.297 9660391.974 820933.0792 0 4752169.201 3219325.295 0 0 7712312.379 2166971.481 1101562.809 564563.3385 1890569.882 0 3321345.334 0 2057669.252 0 557005.7862 630862.3472 8980718.254 0 0 0 0 0 4805000.525 0 0 2272629.805 0 2176812.553 337982.665 4748559.663 0 2399757.319 0 0 0 0 9563221.901 471580.3301 - - - - - 98.4942 252.2 4 98.4944_18.8 772533.3818 275507.5194 406503.079 204523.688 277740.2478 192284.5909 133408.3806 175582.4016 95098.24248 238628.484 54605.03416 35151.30632 45964.50302 42898.93527 0 23240.89931 66187.22394 49333.93182 17234.61878 68935.45199 86654.4525 48606.32059 56009.65252 36671.79387 98177.52536 21872.22405 19764.35063 0 0 43811.22781 168194.6766 28900.99108 73413.678 0 9710.215368 0 0 17721.50585 0 2193740.428 266506.1385 0 0 547344.9188 26064.79703 13970.89106 0 21938.19855 16845.39288 54123.27856 36950.98981 46496.96245 32438.94539 78063.02569 1247705.414 41728.23392 39654.68857 82519.31329 24510.32595 0 0 33766.76865 388423.9219 558059.6797 39518.84469 29953.6106 20312.14173 80025.86841 0 84886.64638 0 55341.61571 0 0 0 71515.95881 89726.33813 0 27702.45444 701825.0852 26185.4635 37916.90064 82545.87381 0 383929.3141 40442.98859 359703.2811 0 0 0 0 0 0 0 60018.2948 0 47178.81764 47851.97259 47370.97573 51841.1654 29202.64594 36424.01783 42767.55619 31148.31532 40099.53565 42651.72896 57988.28245 820152.9123 44519.65715 36238.1522 86545.68795 67718.34111 330251.9048 53303.84091 0 14571.61156 57835.65296 0 277005.6094 40414.49445 30394.86769 35939.74015 34485.33802 53727.49473 36473.23015 31020.93389 214170.4734 858562.48 61484.21099 657085.5623 50903.13594 63739.84662 301485.9532 42715.91893 85754.86749 0 0 1543314.859 418019.8525 45634.42301 61352.83551 46468.60736 42402.10129 0 38532.87239 31380.32621 38827.57169 324233.2444 35479.13256 40311.48662 49308.56867 57798.35255 0 31645.09787 250868.4358 63482.26219 547527.1752 191664.2991 55453.65845 41285.39057 317538.8076 46260.98176 130905.4428 1997827.502 49662.86353 30901.51271 0 42065.59886 37676.38466 65216.57081 0 0 0 62499.54156 0 144630.7065 35155.89953 0 92050.74442 0 26432.67711 47877.55381 203844.8806 28495.37312 35956.31837 84492.95134 56733.43334 43236.18258 0 33672.66281 39484.88903 - - - - - 98.4944 18.8 4 98.5059_102.3 1520173.386 927872.8857 1225652.984 0 2645956.196 1143461.826 1747371.776 2418307.212 998628.46 1820000.433 1015698.624 0 523876.6608 1340200.704 0 1476828.559 1830759.159 1562556.886 2011903.801 1448173.952 513311.5994 538255.0226 1217428.42 1606488.66 659694.7277 717345.2732 1539719.062 1314981.744 1261717.454 983558.0564 1036909.726 1077649.683 710661.9869 962754.0819 930494.5762 0 920255.3654 886172.6445 1903772.465 1219310.434 2216165.526 1025939.026 930044.2802 412851.9681 0 686539.5166 1150653.016 0 0 1115756.291 640683.633 1542144.524 2265481.456 1551178.393 952835.279 957057.4083 2662230.016 1248289.474 2013052.568 0 0 2390705.938 1647179.062 1424122.896 978736.8874 1244689.929 1454221.038 917863.9672 1067279.344 681815.7425 0 2141434.689 0 0 1024649.72 1095366.547 613889.1772 0 0 311473.6331 673254.7964 581330.6612 293222.0556 0 196322.517 621815.0423 565229.1446 362900.2881 0 486493.5549 536773.3603 0 285515.7136 0 263820.8769 0 1463821.33 0 480002.7555 209026.5817 0 0 930135.3408 671047.3005 0 753978.546 1358517.533 1241025.674 796432.6376 390596.7332 0 372951.1028 667906.3121 606061.4205 0 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1245583.346 1239449.509 1227451.204 1076587.699 1220584.552 1101052.621 1094850.955 975202.8378 1179918.511 946330.6399 1220421.957 902591.5141 965424.0736 1130794.915 1175418.092 978798.11 1556107.382 1641483.578 1217145.06 1534225.162 1513081.599 1158195.966 1202158.376 1167985.115 1038178.196 862281.4952 1225354.665 1009392.975 1052090.647 1065174.543 1083208.348 1149071.477 1023087.658 1478136.578 1022828.674 1202404.379 963557.3101 1004271.708 1003835.848 1009094.721 1042990.499 843932.8846 848780.5631 760208.2816 748496.5588 858200.1364 815440.8247 1274482.105 1395903.696 1230373.776 1267554.449 1089702.58 1173017.326 972017.0471 1332948.188 1417637.99 1220082.306 1497997.563 1390137.159 925739.1653 918029.144 920537.8008 1275299.09 1046213.87 1184322.26 1061618.821 1143984.905 1420568.307 1483681.235 989370.513 837655.6638 994899.7369 985555.745 964074.4469 877124.5458 912936.6714 853541.4561 900794.3348 953832.6885 1198334.401 1195944.696 1194542.417 865111.8142 1116971.424 1181044.554 1034508.285 1018494.071 1419546.558 1393136.717 726759.3054 873811.0357 802580.9259 904295.0333 719131.6943 787432.4786 1142389.3 1571993.535 1041205.57 925158.6617 1132562.079 1126194.025 1258658.726 1328513.748 1194929.319 1115919.138 1043502.911 1071420.188 963366.6117 1049599.209 885450.2233 1031728.288 1144331.44 769041.3483 1178264.577 1180922.757 1217546.399 1035342.69 1037427.286 1256837.617 875867.3201 1264918.153 1176629.526 1156594.699 979186.7651 795490.0858 879630.5689 1046792.183 979149.1777 1235829.277 1160749.985 1129801.662 1072123.447 1370036.154 1098506.031 1221614.105 1391099.371 1230714.011 906307.8376 939068.2484 638397.0039 780741.049 945711.8506 944929.4616 1212152.847 1260829.129 949646.8073 993437.9364 1014119.913 1081494.584 1019268.812 1267067.708 1029221.084 1044406.157 1121597.51 1156615.262 1217777.552 1344439.966 1317648.982 772358.1575 1209426.522 969421.7789 1271859.398 1576501.867 1698131.502 864793.706 1028337.798 1032163.008 821489.0034 1022810.804 1256133.024 904848.131 1192231.664 1102356.758 887856.8358 924665.5853 1128198.608 1198425.283 1160188.762 895838.6202 941493.6762 1072306.647 1338841.459 784123.377 830516.2153 876471.4821 973169.4579 - - - - - 98.9614 12.9 4 98.9753_287.6 863314.262 1262537.272 1266252.295 1372042.142 902112.977 1079642.621 1192073.564 1135223.291 909976.2836 1113596.391 1332999.484 942427.7324 823638.5483 957593.8747 880012.4084 904933.5407 795649.9158 781356.0331 870530.0463 994424.8299 1086062.97 763698.0769 830545.7866 721094.5442 1001289.665 1026110.277 731057.3101 1101028.819 1025116.794 535904.8799 619602.6394 770897.1493 683448.948 1032025.279 1037154.076 1112970.071 1174980.568 927156.8292 486604.6285 813921.4718 949901.1787 793421.002 757611.2166 862838.0986 754195.012 919907.6212 798626.6232 1161330.467 916408.3562 1011278.376 1180560.01 1221508.283 674397.9515 1091376.987 1069638.963 1186801.552 1135338.66 901653.1472 845041.7211 1181346.694 1232226.415 1175824.818 623129.8014 772393.0987 1061499.134 934704.0527 908768.0412 978036.5889 1090774.518 552310.3422 871734.9424 737857.2481 728220.8949 878691.2364 943568.1082 1039247.415 1132605.267 870639.4796 1117097.907 1108853.865 997542.283 813260.3173 456822.9696 806452.0967 788472.0504 882981.5066 792824.0764 831348.7871 859192.9109 768259.6741 906455.3585 903844.0728 859625.903 1005153.328 888914.6202 992431.2929 750593.6698 965908.5271 1096795.744 840117.3225 805887.4618 862830.3673 661301.1302 695737.0236 980917.5972 838046.2818 967606.2365 752362.2267 964275.5119 1369400.494 715683.8734 992077.5644 787646.1507 991262.087 907391.9438 879269.3044 674840.3631 916815.4674 1086283.132 823331.0143 938389.9755 623535.7484 869858.9669 863710.9511 1189559.083 752145.4803 839895.2193 793138.5704 751890.8239 1167468.669 873676.7528 940711.9641 836285.5263 971905.3148 1144763.453 1068273.402 1047848.968 1034655.87 1136035.496 906441.721 868759.5764 1093138.252 690333.198 787525.8276 997151.3257 908375.7808 886974.0756 965233.2832 933338.411 906798.7998 700725.9312 903822.2533 996413.0276 767099.5535 927706.0956 1069842.494 796267.1861 688535.1237 651140.7876 885763.277 648486.2799 1026233.987 711444.4413 651930.7495 790173.464 624211.0302 1017605.786 1015081.187 923266.9213 937832.2393 1201028.734 1047446.505 938227.4305 1061823.477 999893.6531 1138791.586 1009475.358 891785.7386 902518.5428 995961.0803 1030505.415 1117333.125 992984.9542 1254405.19 942891.5275 1270667.308 829731.8924 709316.7151 625535.7615 1130157.92 1100397.5 C06752;C18247 12-Dichloroethane;Ethylene dichloride;Glycol dichloride;Dutch liquid;11-Dichloroethane M+H;M+H Multiple InChIKey=WSLDOOZREJYCGB-UHFFFAOYSA-N;NA 98.9753 287.6 3;3 98.9841_205.5 9576211.746 53158503.36 22906256.9 115635082.7 12417033.91 6722908.571 7245493.57 0 0 4376280.693 5677054.497 4399514.382 4669547.057 7117287.137 5907781.783 0 0 5704592.886 0 0 4017403.672 4265677.749 4542648.183 4668698.524 2336693.295 0 0 0 0 4559371.764 5370441.153 0 5807568.355 0 0 6055861.913 0 7367855.926 0 0 0 0 0 7113201.646 0 4204759.866 174379872.8 72297987.62 163517159.1 0 56498640.09 110722676.4 0 22892852.17 0 0 0 0 0 0 20003176.39 0 0 0 0 0 0 0 0 0 13174456.15 0 0 0 14747253.02 0 0 11542546.58 0 23489133.28 0 6084164.035 0 0 0 0 13352756.68 0 15407242.82 0 0 23657075.15 0 17029444.12 32325330.64 7897278.044 0 0 0 0 0 0 77317322.15 0 0 0 0 11358049.16 0 61104932.07 0 21441833.29 33582930.56 0 25200963.92 18121136.85 16062094.61 0 0 0 0 0 16537182.96 0 13314502.84 21039186.23 17811814.5 0 40057993.78 59675179.31 0 0 18807773.27 0 21831509.65 0 7285139.986 13202213.89 0 0 24167212.07 25056666.54 0 0 0 0 159339556.1 153979990.8 0 0 9739080.508 0 0 0 0 15040075.68 12593343.24 7318391.514 8573535.389 4871947.894 7314115.154 0 10196966.52 6837840.099 0 8320249.546 0 0 0 29792587.32 0 6779807.383 8172509.152 6181329.295 6584365.67 0 24159359.06 0 0 0 0 0 15276659.03 24754318.32 19123008.07 7974026.884 0 0 166421206 112870528.5 13904559.23 C12554 Potassium acetate M+H Unique NA 98.9841 205.5 3 98.9866_163.8 0 0 3145045.963 2963882.274 0 1955426.764 1223792.74 2342658.492 3601164.37 692847.4623 882452.1024 1062128.218 2998093.313 1555968.768 2248383.287 1322287.078 2397222.123 1504692.07 927853.4916 976702.0485 3472947.762 890374.1471 1779426.722 1668133.535 817789.293 688724.627 4314223.692 3563607.039 1087854.261 1632582.684 2205076.152 1571113.667 3297439.315 3530800.694 1565730.428 3314594.326 2985968.237 2245263.85 2245506.964 1422663.814 1549098.586 1001320.976 1340338.454 1060530.453 1236310.903 1534409.446 4322801.986 0 0 4056304.003 3604888.44 3590612.794 2659832.499 0 2595662.13 2371073.905 1952052.325 1026827.428 1617063.597 3441620.788 2669217.09 1218264.984 1789289.185 1404221.707 1318141.669 1649893.616 1157204.98 1261886.468 7236076.581 2631481.036 1719142.36 1475157.81 1837993.324 1390962.822 1610186.425 3367726.579 2072418.966 1009500.51 1407050.104 1475576.893 1752878.691 1143911.528 992506.4217 1238066.235 1090402.587 3085167.975 2827412.622 1977699.337 1746693.186 1087332.385 1413830.818 1767426.099 1565518.057 1625691.501 2355334.103 0 1673199.295 1791761.772 2084790.063 1876077.986 1156145.895 902290.8416 1836355.643 4605823.599 1962000.512 1636879.562 2251283.12 1379751.121 914431.6289 4911276.293 3473253.456 1708866.16 1633671.395 1788488.533 1474522.624 2043977.383 1733116.832 1764123.314 1751448.873 1418930.747 1352637.85 1380592.607 1382036.683 2084585.931 2643503.392 3472604.216 1038105.602 1645360.686 2760795.35 5802990.592 1478315.255 2906957.837 4793599.841 2824637.478 3568417.178 2484179.608 2221760.678 1519909.103 1658139.273 1409368.645 1090789.419 1504783.149 1522826.969 1930013.633 823712.601 1183551.168 4459551.168 3656412.712 1627844.029 1416788.991 2285304.542 2383785.408 2606326.023 1343304.444 1996439.346 1896072.49 2456146.033 0 2573443.836 1507315.168 1877136.104 2041123.597 1500870.147 1774811.809 1675055.352 2027284.094 1921049.741 1607331.127 1828916.582 1633200.852 1446101.716 2031517.215 1843147.09 0 1738790.616 1350393.835 1943028.038 1587197.395 1884210.154 0 1368682.782 1866355.171 1579365.005 4713478.767 1762053.71 1988669.639 1940831.479 4806276.241 3356145.882 3880446.556 2092448.81 C01857 Thioacetate;Thioacetic acid M+Na Unique InChIKey=DUYAAUVXQSMXQP-UHFFFAOYSA-N 98.9866 163.8 4 98.9884_159.7 0 1250037.841 874438.1651 1921828.661 1131348.919 1926860.63 0 1868945.184 1422442.196 1425262.281 586342.95 1402681.347 1083335.773 1329985.437 820926.637 2198938.86 1153149.212 1611065.684 1943334.981 1657203.05 1443116.021 1248113.583 1987328.25 1386959.144 1415216.708 1266556.754 0 1351072.876 2118157.014 1076190.766 1687587.425 1984114.942 1648294.612 1285177.902 0 0 1496615.936 1449801.772 1127526.194 1342856.766 1205096.892 1657271.108 697195.0777 1309865.663 1319344.896 1666538.875 2535224.118 2351501.614 1558290.235 196413.2981 534363.2073 935155.2849 1711364.023 0 2150097.154 1960664.916 1364449.066 1594933.93 1392542.408 1123916.489 1429690.173 1955151.135 1844083.14 846095.1826 1625503.596 2004792.056 1729612.016 1450217.576 2104679.717 1292156.103 1656507.418 1567969.756 1054075.327 992881.6793 1235135.621 1546076.306 1495797.776 1139820.04 1365528.098 767119.4878 1454506.819 1550791.349 1618392.884 1814445.728 1164152.029 1660153.965 1273309.011 1477689.112 1544667.752 1347505.721 1365542.63 1271877.932 1197996.939 947209.1984 2754929.274 2129641.142 2547630.156 1335295.507 1002563.172 1452861.731 883741.7055 1338915.097 1774521.321 0 1675676.483 1566864.17 1422674.183 1989212.225 1580907.258 498960.587 0 858451.6597 1344607.807 873867.1792 948335.5887 1344455.741 878765.3795 0 1367416.665 1328854.499 621826.4522 738617.0005 1480901.521 1736797.262 2184866.274 1321578.523 1468921.439 1554785.035 1015820.47 2122691.322 1432344.327 901568.483 1886461.975 1851509.458 1658619.976 1390525.819 1538497.926 1574298.49 1369127.059 1374374.733 1202976.087 935815.6017 2852353.316 2804776.18 3288266.289 3486668.547 2271508.664 1298782.221 837900.4649 1226665.043 1635684.791 1473270.239 1362414.301 1647321.411 1596876.627 1546285.698 1497754.275 1431031.153 1697625.008 1609909.45 1543699.519 1573138.582 1533125.172 1329414.234 446947.8856 1781496.196 1680439.464 389030.5052 445787.0593 874209.3034 1617013.612 1923268.703 1712237.063 1548281.352 1561989.969 1499639.279 1675652.989 1162443.23 1757550.931 1619509.766 1552588.347 0 1225864.323 1304777.906 1199423.5 1354526.472 724820.8324 2228725.849 2000931.632 809470.5317 598082.1569 C01857 Thioacetate;Thioacetic acid M+Na Unique InChIKey=DUYAAUVXQSMXQP-UHFFFAOYSA-N 98.9884 159.7 4 98.9947_289.3 1229799.572 0 5142712.552 2384398.203 1147047.933 622043.1939 1489145.149 1373224.04 652660.5033 1193031.572 1532639.403 1498616.388 1425319.302 1715121.808 2293651.183 2046102.276 2803202.449 2290808.063 1538944.248 1593849.786 1595707.852 1650403.348 1551915.486 1219902.686 1191144.635 1372753.365 1483642.464 2774260.048 2414853.677 3222388.902 2831985.397 1640091.144 1712481.314 1282187.781 1288172.53 1486421.75 1350490.999 1872240.479 1686771.393 993323.1805 1757278.864 1508373.953 2136458.216 134730.191 1598855.044 2048813.094 3390275.486 1940839.69 2120704.248 2344908.897 2970528 3062534.63 490128.2769 1961966.857 2742074.739 3280772.151 1625936.86 3004471.642 2869431.369 2740041.909 2118626.317 1658842.387 1548554.756 2233867.042 2261885.806 2001295.438 2004170.662 1063233.113 1204003.635 1548072.413 687749.787 1620415.163 1160263.811 1106626.534 1200988.103 1716123.034 622100.0611 3011136.823 1590813.428 693081.768 1517625.554 1959327.209 665181.7469 1241924.221 1211482.548 1150230.144 1698818.186 1121607.836 647720.758 1565494.64 619736.9341 1107743.539 1025821.349 938503.3017 345253.6064 2149657.065 1352824.676 2131714.512 2894496.624 4398407.989 1142058.323 966351.1026 770654.3265 2050945.38 1112635.017 1848158.337 1793143.884 2550474.913 1022317.324 1189083.321 1117852.62 1252961.331 1168193.131 1362840.212 1347604.676 1214274.078 1169676.018 1965639.79 795630.8996 1942359.323 1234827.556 2098868.119 1822175.967 2917988.38 948847.3373 1060053.773 1927091.949 1193973.859 1148075.257 1028574.01 2522801.26 1221468.543 842483.6821 2145124.659 906847.9483 1311308.663 1276696.215 1256729.332 1152043.453 977510.8686 1296379.932 1437595.786 2348984.07 665158.9854 925798.4215 1932947.322 3219196.574 3016437.121 932402.0171 933423.2292 3114326.651 930242.6371 1039192.851 1668885.779 1877437.839 1823434.606 1536749.95 1556841.044 1218598.597 992146.2138 1872692.266 1601228.581 2473032.308 2978881.123 1799306.255 2135846.514 1158564.289 954618.5691 768128.1331 1349848.903 1297469.888 1441288.646 1242754.287 1936790.664 3711791.909 898446.3362 1628956.236 1885017.187 781498.0622 1142746.387 2333811.283 1227711.029 1865050.136 1234429.662 1489937.731 1194959.841 1051713.711 439529.2285 496077.1378 408447.8266 963957.318 - - - - - 98.9947 289.3 4 99.0112_12.8 575696.322 0 0 299490.3783 0 0 199289.1597 0 0 0 0 0 290619.6686 0 142522.2069 0 0 0 0 144062.7775 0 216793.4777 0 0 0 0 0 89739.20443 0 0 0 0 0 0 0 0 0 0 92609.71961 0 0 0 81399.47239 0 0 94033.50455 79272.91426 0 0 0 0 0 0 0 0 363477.0407 193340.5061 0 0 0 230270.748 145216.1905 165679.3171 0 0 217516.9797 82729.62134 102993.149 205714.0283 0 0 0 290350.0328 102942.342 82290.50364 0 93607.15943 0 0 134847.9322 75007.76285 0 231065.5147 0 92532.95415 96615.66001 185870.2633 101351.5988 0 0 82493.32843 0 0 0 0 96893.88885 0 105477.2076 0 0 59290.71894 160488.1927 86368.05036 61429.37494 0 0 108510.8786 0 0 0 252820.3275 439582.8017 84988.59379 0 295681.9721 78611.90481 0 0 0 206139.431 175789.823 0 0 0 72748.18842 68147.26398 460982.8457 0 0 0 183894.5945 0 0 0 255425.642 139486.9971 0 0 287608.4675 0 0 0 192572.1366 164544.6822 223876.753 37538.70092 192749.2272 0 0 81709.10467 0 249052.5471 0 61340.53658 0 148110.7904 91410.55544 0 143768.5585 67291.76433 145683.7459 120392.0851 146190.6055 408453.2668 0 226311.9068 122416.256 119671.8716 203356.1826 305971.3257 283441.1561 61209.44888 0 0 77524.10106 210234.2504 0 339101.1467 209967.0775 0 153693.1659 184320.9802 331899.5884 79774.69617 161881.9184 0 0 123919.3437 0 0 123623.7236 - - - - - 99.0112 12.8 4 99.0112_266.4 8842734.99 0 0 0 0 0 0 0 0 0 0 0 0 6654306.11 0 0 0 0 0 1804962.55 0 0 0 0 0 0 0 540459.9267 0 0 0 0 0 0 0 0 2553746.781 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2304908.866 0 0 2407101.441 0 10579523 0 0 0 1189548.662 7559069.019 3978918.236 0 2255995.157 0 0 1351427.511 2984741.097 0 0 0 1274631.107 0 0 0 2953915.53 0 0 3377354.059 2487644.983 17160771.89 4467228.201 0 15204961.86 1737023.669 2402742.102 820271.0855 1132405.821 0 1213198.77 1181960.399 0 0 0 1176331.607 0 1034075.236 0 0 0 0 16401581.43 0 0 3070747.049 8890217.733 0 11698293.27 0 0 2766250.312 14989934.14 3887838.089 995420.2788 1444029.207 0 0 4814045.038 820700.1011 708356.0807 0 0 1435899.114 3154559.219 16713302.72 3433201.153 8660326.597 0 0 1031804.709 0 4188461.531 0 7624167.685 1210011.746 1024572.536 913925.6932 1302191.794 6227349.189 0 0 0 871556.941 0 2324600.533 0 876250.0366 0 5427051.747 1651953.267 2259883.144 0 8119592.571 16541015.12 969686.0063 13957738.91 0 7785449.464 3436255.403 1164595.701 2339000.056 0 0 0 4432748.461 738858.751 920497.7907 1002538.565 3732809.39 1559944.594 1779537.325 0 0 1032135.502 3085790.962 0 1792938.965 1720113.511 0 0 0 11278452.07 961341.4908 10193753.34 0 0 0 0 0 1049610.444 - - - - - 99.0112 266.4 4 99.0137_285.1 65893711.15 70427706.63 25384354.41 0 123876732.4 0 65015776.72 23246941.2 97673739.33 5127162.883 32831354.15 79634482.11 0 35747898.21 74653743.06 68181733.85 93341182.4 5732149.211 28051053.33 43132557.26 34654623.75 7777142.088 11700535.67 70716531.03 0 10061555.05 7758658.59 801369.3801 63780071.56 23956276.38 45354227.22 26808296.23 53961589.2 0 0 0 29078727.77 91387570.86 48834773.25 18281572.49 0 94419053.65 0 0 0 3311734.256 826041.3922 0 45973724.05 16266850.35 10672302.05 51596730.93 54857390.22 11500939.51 47536771.56 12161558.97 50462109.77 45404348.5 32489905.39 12213419.3 14148277.41 57532919.56 59589461.09 93305222.78 13482201.98 20332331.2 42462084.46 19662026.71 14089022.38 151755184.6 9750272.844 71697909.38 9851130.988 9542498.99 9673102.336 9019407.326 20695968.37 10791235.06 7880800.402 22845330.32 85781531.28 21869567.56 36347049.81 10521193.73 70602515.21 100458208.6 16599312.87 9047029.492 7677066.988 30617894.34 9851451.473 7459122.917 12093510.06 39078529.44 8881982.858 7973614.977 9145127.586 9529831.797 18545794.29 6324286.251 9661455.338 5946601.316 127539374.4 8661734.734 10550812.35 80488805.41 115386069.1 122710632.4 38732446.81 7096865.804 7940749.068 21202927.39 46588298.08 37103395.3 4588796.963 11198896.37 6287506.076 9399558.966 40842903.25 11044177.4 8494020.418 10230366.15 8038630.366 29902622.49 18230318.42 15521140.7 5579531.752 103178290.4 36582050.98 13490740.33 8929814.12 9367077.771 65292513.81 16624101.54 41993545.55 8496377.323 63934477.67 67024544.76 9695239.249 63261886.68 25542995.64 42750925.95 11702074.48 0 5165865.05 17564956.15 10840343.32 9581277.836 26284019.38 13342974.78 136933669.1 22030724.85 0 66003612.68 34574365.62 12474301.74 87845416.37 57037948.24 42131212.39 28018042.16 14155593.14 23951014.44 9894158.765 13392296.43 13441862.28 44329440.98 16724210.87 15885308.22 10322451.94 10879865.14 44072658.94 14224102.37 13997934.97 12020086.54 21057524.77 24576381.03 57963362.16 14033697.94 108936877.5 16273045.94 39718134.09 12606034.25 62520205.52 12598804.67 49916855 21128198.06 7556707.096 8918738.395 0 67128217.08 12081956.44 - - - - - 99.0137 285.1 4 99.0198_189.1 8246508.05 3985195.486 7094412.5 6799257.972 108240783.3 107368870.6 12725324.03 22930187.99 35646366.92 53744722.08 53924871.6 35410215.69 32773508.85 44022953.06 14488932.43 31161490.62 17575078.88 13570306.21 31097134.27 26787836.89 49783442.23 82355978.02 48532323.59 34104097.85 111271215.9 113675098.1 23784532.81 25575801.11 23547563.26 17045437.2 18750146.73 30714363.84 38397638.18 29596841.35 42903216.44 43674104.86 36787987.86 40032540.96 24408614.19 42592559.66 29189410.09 39155102.27 30825452.27 25344721.17 70872809.68 108729089.8 7375054.948 7024883.857 4400480.01 14251459.2 74947738.46 72638589.04 28739496.4 25381746.41 31193888.34 9915901.115 16071625.06 16288932.96 26427142.87 29548226.29 13867192.51 31744136.08 99016303.25 31700700.75 42903735.95 15602954.33 15585783.11 46409627.02 21095789.51 27090537.18 25580482.41 38829441.91 26074978.38 24676979.23 37560070.31 56146008.06 22811123.22 7175419.182 11009661.29 15086003.21 5457995.922 10243949.38 29720712.07 38474648.99 39828944.06 33264796.91 33643456.07 27708451.06 37792010.58 85861999.69 33586661.25 56861228.52 141517187.7 114550732.7 44398602.8 57030654.64 11045231.49 335417.0103 7749260.369 8041235.626 15022706.96 13082573.33 55853800.37 9995015.393 33502533.51 33318674.35 26262299.25 29081436.39 56718754.24 29523623.24 24498567.52 10459975.86 50545598.55 25723612.69 3385792.158 7514048.014 15216580.18 60665430.03 59123010.17 50854554.82 13425277.89 11571823.59 52992007.29 31118629.08 48031490.63 81699141.39 37264354.47 45392773.7 67487576.77 29287442.49 52004268.79 22768425.46 50495154.76 19996761.78 110110329.2 35844483.81 34187377.17 54129654.07 86884406.64 82093464.63 107873648.2 81156779.9 0 0 0 4120388.964 2706361.219 3216154.54 8744335.398 9134731.078 55856106.8 5955231.74 12208768.13 13947922.29 57329594.21 50648781.83 29980012.1 28975818.23 10624707.52 27274330.63 82284569.09 94623418.43 78281539.08 62510575.13 55766088.76 63329143.39 37064021.68 8508564.125 8057037.487 50962627.15 34617408.17 22448465.38 8146327.259 51967280.99 91716091.77 93885045.73 80085724.38 36600627.96 86122365.96 74025700.64 82584814.5 49865172.34 38499096.22 40654193.81 36727366.58 34961361.95 55722276.57 2317828.515 2375383.493 8458908.607 11661156.79 C00603;C02766 (-)-Ureidoglycolate;(S)-Ureidoglycolate;Ureidoglycolic acid;Ureidoglycolate M+H-2H2O;M+H-2H2O Multiple InChIKey=NWZYYCVIOKVTII-SFOWXEAESA-N;NA 99.0198 189.1 4;4 99.0421_133.9 1079550.599 1985623.217 1892721.877 965986.1195 3042921.896 2514670.882 0 4203884.038 4430814.349 2460084.322 3994226.597 4897033.099 5210053.459 3117543.615 2703250.003 7620478.075 6207563.158 2849702.333 4465445.131 3910091.252 813138.1936 2904904.651 2167074.42 2933836.521 2506586.519 4553259.843 3951100.647 4266616.46 2654132.958 2570003.659 3326291.186 3046470.287 939128.8619 3023531.828 4418717.139 3933714.816 4272876.965 4618608.656 3470450.185 3711605.068 2572688.754 1143952.488 5266111.868 4499429.792 5596091.943 3640051.587 0 1868330.996 1811342.389 0 0 0 2203654.833 0 5341176.638 1792446.504 1590953.066 0 0 3125934.608 0 3791993.964 5257747.758 2657722.587 4690003.876 4529064.338 3811533.941 3815813.993 4874832.041 3055876.044 0 0 1812818.571 1621674.882 3228733.375 4032634.423 3862806.841 0 3289246.739 5523085.473 2703930.011 423502.6171 3995640.433 5553362.811 3727453.515 5681644.258 4913288.245 4431193.342 4708937.189 5353600.621 3513240.031 4286223.671 3722680.533 2784990.378 1373955.66 0 546359.7922 0 1331526.831 0 0 714967.4461 0 0 0 4278207.342 3553554.298 2027528.224 4214690.836 0 2956879.875 4462216.012 5865717.69 5417511.243 3452312.542 3324432.704 3853014.138 0 5160152.927 2341779.249 0 0 0 0 4762850.702 3538498.621 0 3477599.699 4353494.208 6135730.329 3724896.767 4390943.089 4575269.789 0 2881520.619 3650192.047 3238042.27 3892811.21 3337840.161 3750951.949 2325689.924 3150498.102 0 701645.2001 646851.8358 0 0 2292947.263 0 0 0 0 0 0 3598271.977 3862339.838 3317875.4 4956886.468 4756699.23 4432658.58 0 3454892.798 5049519.993 3427381.654 0 0 0 1145364.496 0 4343068.198 5593770.094 3813771.346 0 0 3396897.896 0 3010339.6 2846605.959 3390462.283 0 0 0 2793296.345 0 3905879.956 2711697.95 0 0 0 1315731.373 0 C00583;C02457;C02912;C02917 Propane-12-diol;12-Propanediol;Propylene glycol;Propane-13-diol;13-Propanediol;Trimethylene glycol;(R)-Propane-12-diol;(R)-12-Propanediol;(R)-Propylene glycol;(S)-Propane-12-diol;(S)-12-Propanediol;(S)-Propylene glycol M+Na;M+Na;M+Na;M+Na Multiple InChIKey=DNIAPMSPPWPWGF-UHFFFAOYSA-N;NA;NA;InChIKey=DNIAPMSPPWPWGF-VKHMYHEASA-N 99.0421 133.9 4;4;4;4 99.0441_225.7 1166248.551 210076.5837 520203.8379 0 2228585.772 4288352.745 2755445.112 2147643.293 1979213.248 4451922.818 0 5142670.372 1353472.638 3473786.728 1461945.55 2260006.662 1189137.529 0 5083175.967 1007885.869 738753.372 7043999.535 0 2131638.453 3262231.861 269183.8407 5153927.262 1623553.142 1782241.286 5791144.773 6734777.42 2971872.945 5191044.855 306130.2638 6071887.701 6172666.329 4100848.154 446132.951 0 1440320.332 2595592.535 6669464.431 263942.6942 3131170.788 0 0 722014.5632 3705911.563 5833116.513 7290943.834 3108013.425 3139720.313 0 6935246.641 5799485.06 1701663.528 5222435.997 6639811.668 9437261.004 4584079.889 3280562.781 1817516.225 6549456.528 2417280.228 3105125.964 3358809.212 3191616.501 1102030.78 2705579.806 0 3267505.236 931111.5225 2630018.893 2062088.447 798782.9465 3586731.128 2908855.27 6628057.981 735720.2405 4111150.394 3532228.807 4020543.654 0 3215000.529 1979552.494 3652491.054 2487951.321 916504.8474 3778909.972 5473212.491 0 1926627.452 2856198.749 3160526.356 4423440.937 3037342.173 3482400.445 3054990.288 3091152.505 1586739.531 4385645.733 2048960.25 2490192.829 856638.1285 3159943.999 2673760.843 2675657.218 5551161.884 1638533.144 4940870.951 2595373.831 2577698.184 3695709.472 691602.2106 4359135.172 2762800.071 3506638.891 4770586.458 162608.4029 5716266.263 2208095.5 1925879.391 3327709.121 2445734.488 7118910.853 2464462.726 3968427.963 6500830.579 4744100.372 2150123.095 7292981.42 3052420.598 0 3256219.572 0 1658379.694 5996671.232 2023209.608 960521.278 363987.1038 1294867.145 0 4294893.607 1653734.946 1869586.167 2279662.046 7300435.835 2669389.137 2021281.529 1941400.113 4901221.767 3446488.718 4693912.239 2619665.094 1608515.55 312090.0295 5662987.993 1518148.585 6030930.008 5305048.429 0 0 2879002.794 3205976.017 3499672.76 860596.5307 2771949.72 974994.6171 2211225.567 1523889.479 1798132.916 2515872.331 8556567.137 0 0 1481648.448 0 6835539.336 507313.2948 0 498062.1284 1365530.076 4018146.068 884048.4148 0 514367.8875 5132864.051 4732326.14 808208.038 3604844.315 1982385.53 C20441;C20578 Furfuryl alcohol;2-Furancarbinol;2-Furanmethanol;Tulipalin A;2-Methylenebutanolactone M+H;M+H Multiple NA;NA 99.0441 225.7 3;3 99.0441_289.4 2126314.933 3609348.034 3123607.12 3474074.004 2075456.234 1875955.984 2472834.99 3242741.215 1939585.854 3554798.651 2830960.81 3840223.939 4565203.033 4484748.722 5986803.616 3911645.662 3533017.408 3080208.937 2041391.954 5579997.753 4371496.249 0 3700606.243 1955289.375 3826424.917 6267914.577 6284542.509 6784963.597 5869021.884 5843177.137 2175388.539 4665568.067 2227193.347 6260352.804 0 4405439.212 5344018.21 0 5740097.686 6176563.572 7063880.345 0 0 7657444.49 7453046.937 7413021.067 6982456.317 5445813.938 0 8892913.077 0 0 0 0 0 8047074.692 0 0 0 4016325.899 4867404.77 5030711.172 7124572.42 5982080.75 3599272.739 1836005.438 3813610.963 4344639.017 2896759.232 3132442.656 3032505.395 0 1748855.19 0 2355248.939 3411024.836 3923998.434 0 3413937.556 4678220.687 4613838.778 1954924.138 0 0 3691319.065 0 3311624.641 3770676.054 0 0 3732336.421 2579475.411 4568427.367 2953557.509 0 3251717.656 0 3191136.689 0 2299809.816 3455213.269 3725306.885 3412067.928 627982.1851 3599097.17 0 2085751.097 2721272.523 2194265.229 5839195.296 4694357 0 6136075.386 6345971.698 5855613.194 5423157.971 998888.1043 5036054.042 3742311.089 5442803.512 4665658.394 5666552.037 5279533.122 0 0 2232181.578 2721712.109 0 3995563.077 4531720.485 0 0 5220586.373 6442905.289 7259287.615 4314314.722 4326900.905 2956129.909 6418062.66 5369888.588 5234088.408 3312198.414 4430084.985 6019347.241 4585771.418 0 0 4164010.263 3911827.878 4105368.714 3780290.843 4554892.439 5055092.075 3599070.97 4527331.422 6984791.292 3315202.925 2412543.114 0 4865741.323 5172484.174 5284386.771 1612848.252 0 0 4869337.119 5485774.224 4905992.842 4615451.01 6232915.623 6969096.421 6259247.57 0 6284746.164 6482353.768 5703494.602 5355671.99 4635284.635 4445320.78 5941406.487 6269008.142 5836069.699 4492538.322 7864804.728 4537372.982 6716757.999 4539942.985 3923049.631 4116173.483 0 5180549.202 C20441;C20578 Furfuryl alcohol;2-Furancarbinol;2-Furanmethanol;Tulipalin A;2-Methylenebutanolactone M+H;M+H Multiple NA;NA 99.0441 289.4 3;3 99.0804_286.1 1543026.724 1648389.612 1214095.844 2190224.975 1423091.028 894234.7174 1768698.46 1394306.112 1350066.019 1255560.726 1062185.537 949896.3036 1526526.287 1537245.378 1453110.284 577719.7602 999009.5737 1077801.937 0 1268056.619 686655.6354 605039.0263 372578.0372 435175.4679 1578318.495 1155366.893 665798.939 1240684.596 1046649.749 1383324.134 987228.92 575232.083 630253.9074 1117865.864 1226867.461 917493.3445 937710.2792 847840.6917 267945.9207 382159.3172 1121567.6 909013.6768 1010274.208 904079.3985 836046.9449 739206.7265 382832.4534 293658.594 1109833.157 770217.7551 822315.6113 1777500.385 935728.0403 595103.8727 2902695.654 1634237.815 1071722.336 1110857.308 1548831.347 951919.9572 1183750.66 628990.117 1315236.828 1431964.777 1741782.508 935751.6415 645271.9574 821318.0872 1789717.142 1189967.933 636328.5964 418551.6616 111532.7645 673952.494 1056799.358 1119530.899 596253.4603 577639.2836 417337.5442 489380.6549 459603.4094 1182889.067 1356473.8 668603.3866 560101.2021 445866.0173 1891273.703 616672.9794 852903.3638 1160986.257 263140.4492 324130.7297 896086.3896 1112428.73 1002760.825 1080749.049 1192982.911 1013195.833 1042360.935 522378.0016 1094734.53 976969.3494 1356193.145 1404446.532 1472642.683 752593.5321 592777.282 882443.8341 1128757.885 706777.5234 914944.8016 1053575.99 784726.853 714269.8126 942823.5988 408269.1165 1964871.507 786045.2465 1792281.601 376272.4024 1332725.649 641220.9095 797786.5585 966382.7777 1058375.107 1569845.784 748458.1955 885744.8604 788208.0353 449261.9411 1188588.472 490654.9596 1019913.864 470898.31 2224915.462 1213047.972 878847.5903 310081.8045 841724.4524 593023.4494 564737.5822 638031.7358 452673.2156 1553499.721 964348.3443 813374.9155 814433.2409 1568959.748 491075.8148 1440796.213 385370.6564 498787.3289 255331.859 963408.3562 473064.8972 1573775.983 1367247.44 1071598.941 1000710.521 839323.9663 2070069.696 448318.1743 438912.3241 928929.9314 1080767.095 2323743.337 749725.3859 618608.878 339244.6517 535886.4129 1195031.166 784424.4297 1103470.091 1034006.002 845683.1499 859922.3119 877040.5992 459619.1331 597887.0687 774717.6514 650798.0335 1187381.499 769464.794 2266264.219 1501277.228 648145.5275 1651141.743 947548.7054 709182.7055 1140655.484 973497.7562 C00414;C08497;C16310 Cyclohexanone;(E)-2-Hexenal;trans-2-Hexenal;Leaf aldehyde;3-Hexenal;(3Z)-Hexenal M+H;M+H;M+H Multiple InChIKey=JHIVVAPYMSGYDF-UHFFFAOYSA-N;InChIKey=MBDOYVRWFFCFHM-SNAWJCMRSA-N;InChIKey=GXANMBISFKBPEX-ARJAWSKDSA-N 99.0804 286.1 3;3;3 99.0804_97.4 2096046.044 858494.3587 761158.241 722665.9991 849190.3973 773434.2076 1014002.602 695355.1542 992323.824 880333.5584 1027813.997 688452.2229 1005462.507 762941.3961 570655.5196 872011.126 806366.0555 527094.2495 1061859.655 631276.7781 820466.3047 638043.8202 829303.673 569272.8169 604179.0267 732429.0976 987103.5138 736935.5686 779768.3283 1061628.523 859806.832 817479.6282 740412.8893 1092414.765 909868.6571 676048.7851 667682.339 692806.6904 768812.5314 975242.6707 897051.0578 797295.8717 677191.457 722825.4585 517880.9611 633559.2358 487060.5669 791445.4204 447083.8857 681502.3354 504731.692 499034.6161 671567.9255 1010019.809 1112654.625 926120.1307 989711.4158 1002215.794 1078865.122 981257.597 1223152.819 1057934.724 980924.8766 1623070.226 1017121.028 1063118.096 941096.0212 818004.8398 908462.2072 818383.3129 758689.6917 883199.4953 596075.4449 473947.0965 727616.6806 632118.7014 787135.1096 696631.4105 712227.2786 693798.5096 785067.5524 850377.1687 557559.8069 616244.2632 781553.2842 694269.0671 709994.0851 654222.4521 649744.7718 557478.4366 647404.7255 634339.4432 424204.3909 602345.0082 580155.5436 739638.918 1989221.874 454348.7532 1042527.443 744798.708 812787.0306 696878.4437 878331.4497 950075.1373 1402185.481 899884.2577 860131.8027 964882.1784 612629.684 1295307.098 740409.8633 719584.9333 910089.3837 725553.9374 780802.2037 585819.5673 837271.9159 897834.467 932196.7815 1065218.087 857563.4958 780400.6739 887273.3247 757226.2387 792527.8159 877455.9059 739314.8435 686523.2919 1032238.033 883182.5088 752434.8528 706767.6726 531268.4996 964491.0999 1224401.195 707842.4642 709300.9173 989901.7624 803533.9785 898830.3686 475507.1114 744907.266 1125312.018 963610.499 920620.1837 907655.5166 1183648.863 622530.2739 781250.9183 141446.5251 886583.7052 958434.3303 818934.4044 951530.0696 1044669.967 772623.0249 702820.521 807707.6834 671866.6459 948292.9677 822032.3703 928289.4874 711931.4986 949650.2737 746419.2344 887575.6575 241198.303 1019480.508 319720.6469 949378.326 830078.4221 851247.045 543533.6027 651569.3259 958876.0629 607712.773 946708.9575 522346.4931 667985.9181 1181183.82 1096696.14 987269.0567 912261.1139 892519.365 863337.7716 686290.5766 463549.3575 643443.9762 715198.2764 506531.202 1326188.862 C00414;C08497;C16310 Cyclohexanone;(E)-2-Hexenal;trans-2-Hexenal;Leaf aldehyde;3-Hexenal;(3Z)-Hexenal M+H;M+H;M+H Multiple InChIKey=JHIVVAPYMSGYDF-UHFFFAOYSA-N;InChIKey=MBDOYVRWFFCFHM-SNAWJCMRSA-N;InChIKey=GXANMBISFKBPEX-ARJAWSKDSA-N 99.0804 97.4 3;3;3 99.0805_11.6 1003643.464 586934.3878 423600.8535 338244.3992 539936.7204 234551.1834 187860.6198 418438.7813 357777.2158 647306.9331 630191.6071 478883.661 236145.5534 465587.304 459854.0124 274006.7242 455227.3097 500339.0489 516679.953 373671.7408 466187.3937 497906.9645 388523.4453 460669.6775 359654.7368 0 518485.4568 440101.6546 580333.877 164508.9929 128135.5939 442378.2836 231426.6878 289490.4027 419875.7923 63149.51208 476977.9043 593945.4279 432586.4948 242870.2699 341427.1113 417153.2601 456625.6155 417615.502 283396.8669 664134.1907 379035.905 344733.7118 320326.7328 333892.1646 384360.0787 359809.2827 681935.3467 659733.9023 518822.9748 423510.9697 452801.4643 494781.6112 325437.3656 404857.4906 345265.9505 428211.1064 412176.4591 1178332.844 587508.8995 395364.6194 276777.5491 398431.5338 475082.3194 354790.3567 359754.8133 348923.1413 350617.4266 125850.2707 307184.9533 349082.8227 448777.0351 367629.3697 214652.3215 348898.7734 306860.1436 334798.3635 309197.7413 324007.6869 302393.0787 429418.8938 264123.4454 342003.5196 284852.209 360969.1944 276455.8929 368814.7961 170624.1249 348806.4621 275499.8115 302979.6283 708772.1378 320403.8589 294289.0083 320672.3641 391635.9708 353004.4303 357614.3393 227323.1808 1206573.894 409005.6213 284809.3765 454040.6237 401557.9378 458439.7639 349657.8927 428870.6632 371951.8982 392437.7616 412847.2638 323160.3057 361916.0105 391265.3404 296382.4179 271342.8299 170690.3041 176957.1853 417282.4117 362253.1165 351139.1725 390728.0195 443134.9652 373010.7091 441475.5097 346992.3962 361250.8004 297816.8257 391142.7282 433803.0889 404165.0771 453379.449 222926.8343 409463.1666 445034.3682 435067.3916 318182.56 287366.2293 395161.6153 284513.8655 360274.2484 346938.4065 217323.4893 321821.0175 45713.54149 150096.3307 395303.2411 401443.567 584478.4392 323351.6965 409939.7574 509984.4762 378265.7352 156366.5291 454145.9217 474561.2122 517419.1243 501525.1564 310668.7703 336058.5612 362695.3479 195003.0359 389154.1103 179696.7959 935535.2574 500958.8905 525336.3916 451642.575 327626.4816 496372.0813 452165.917 375797.6081 400238.3946 354954.7291 280658.3263 383504.1079 276326.3093 384769.8141 456209.5731 508888.8149 379486.8665 149677.547 926845.9093 309390.407 341097.9979 397633.7914 365559.696 C00414;C08497;C16310 Cyclohexanone;(E)-2-Hexenal;trans-2-Hexenal;Leaf aldehyde;3-Hexenal;(3Z)-Hexenal M+H;M+H;M+H Multiple InChIKey=JHIVVAPYMSGYDF-UHFFFAOYSA-N;InChIKey=MBDOYVRWFFCFHM-SNAWJCMRSA-N;InChIKey=GXANMBISFKBPEX-ARJAWSKDSA-N 99.0805 11.6 3;3;3 99.0917_11.1 301496.7893 235718.5681 232772.4319 184827.0512 163928.2913 167495.4697 561056.2288 260506.0904 203453.7423 96253.75479 270683.4782 120660.5644 148296.9466 265213.4994 160931.0374 148715.8068 116201.1145 129269.706 192179.9936 644487.6154 246847.7376 176125.211 672030.1545 190271.8526 494756.9119 198583.4432 213707.0438 190955.8383 221566.9673 200639.2153 131576.1076 193167.6339 227632.0481 133160.7573 225804.7799 218854.2943 244827.8242 244073.6469 152020.9115 126225.1492 166001.9927 168926.0032 193303.8207 161486.0844 604090.111 104273.1351 143810.0304 145486.9972 189031.6754 177399.4353 187171.5947 192955.7245 151970.6355 329868.4759 159562.0154 149454.1132 175097.2433 161971.0629 158579.2554 152241.0262 115317.3719 906625.656 116008.9897 212712.2056 231301.33 181927.9366 192134.6413 184614.4984 186730.2355 179241.9942 165253.8469 167386.6189 522182.195 760987.3087 1417559.904 176992.7653 178112.7339 187993.6071 164775.3205 176141.0193 144202.0924 180264.7089 183436.6111 181969.1301 137759.1759 148058.7984 160953.9233 177544.6967 180190.065 190976.8862 180315.5039 184887.0571 123010.0322 296790.0677 125502.0861 199824.2043 161993.0534 350800.8851 169624.232 143399.1184 158083.6948 150140.8724 160445.9039 161151.622 167585.4354 173537.1245 190136.4727 177876.4923 184405.3829 207044.0112 182414.9983 196400.0952 179059.5932 174004.0264 195766.4961 188466.2566 203204.735 193417.5129 184708.0831 205667.262 188935.9035 173147.083 190237.0401 195332.2848 184308.5588 209171.1474 197853.2057 180022.0949 202226.5119 211700.3033 206563.8833 203443.5512 196489.433 507380.2178 1579294.398 206385.9565 217089.2646 219842.5134 197221.8526 534682.1255 220972.4609 229140.8735 185812.8264 196388.3665 540759.8357 276835.4467 534313.7714 279038.8213 310568.1989 288471.9189 266422.2207 314022.8962 325600.6628 552392.5458 290847.5817 309376.8579 352988.1046 362346.5441 351860.5741 393382.0288 376082.3798 405238.6471 369442.9033 324988.0826 256104.7103 334806.5953 294754.6951 830893.2207 372279.9156 266558.456 149903.0771 51019.22536 105800.49 0 54169.54689 69374.29905 119711.4854 81459.99679 140024.5825 87830.83134 106854.0004 89482.88369 142619.7532 104270.6346 117174.7013 121048.6332 83641.03771 38608.73246 101651.8541 0 110530.758 C01438;C14150;C16933;C19257 Methane;CH4;Cyclopropylamine;36-Dihydropyridine;2-Methylaziridine;Propyleneimine M+2ACN+H;M+ACN+H;M+NH4;M+ACN+H Multiple InChIKey=VNWKTOKETHGBQD-UHFFFAOYSA-N;NA;NA;NA 99.0917 11.1 4;4;4;4 99.0917_89.2 412254.3181 706904.4637 662302.661 537970.757 404442.9264 386797.3141 185517.4528 493239.5522 311516.4978 492295.5207 392166.1583 484695.3293 702749.1828 478617.4558 197045.2982 588630.3189 292984.1797 341710.4214 554784.9778 625327.1983 425619.2703 414463.5396 390461.8059 151967.1217 286377.9704 381466.3519 556892.6221 406164.7112 437076.7156 360762.5267 327485.9177 133416.0303 283364.5118 174659.7492 586694.6519 1386936.21 826825.6351 637955.9669 301740.9439 423658.7957 821218.7716 315015.717 241196.8756 873247.1122 270113.5406 321065.0952 595020.6346 702140.0545 739558.7024 416560.8492 615829.9839 416333.6157 265410.8912 491447.0132 700315.3627 588324.8111 565820.0692 389180.7195 461990.3054 751048.156 595276.3458 787152.4143 594192.7825 314191.934 360411.3177 252427.5355 511658.7231 599581.2783 725848.9506 889043.1474 387879.4088 493009.6209 141594.4951 257988.0733 652963.0452 180634.2483 345005.1439 153163.1389 316526.7907 520562.4395 531163.7239 390782.1337 687671.1325 731873.0103 376507.8157 1119437.022 218597.5527 413852.1567 539004.7894 283072.584 238688.3158 336914.8546 216686.7646 266602.6814 706833.7739 484688.6486 612922.9472 744085.8691 633151.3868 351680.1415 129285.7074 419140.2094 343823.76 610204.0184 315830.4802 351463.9785 435072.2987 584354.0911 455923.765 407374.2659 696785.1945 458050.2462 459100.1304 403989.1187 418185.226 490905.9625 530677.4877 397659.5859 352216.1553 497928.2712 259497.357 279610.0028 581656.0961 380696.9441 458945.6529 706282.4813 428697.7758 657732.1036 19362.44589 673807.5985 422519.0299 564374.6579 326162.7185 480424.6948 254074.6542 420894.1171 618378.1419 529296.1536 451760.7826 1274857.335 219494.2034 274268.8444 604767.6077 386753.022 326057.9761 441941.6169 516999.2625 443723.884 300607.7568 397118.2238 420289.8212 438521.598 472076.7808 478168.2079 624547.0872 632474.709 586790.334 553933.2878 594335.4153 414330.1581 724288.1624 608265.4703 1064942.789 826541.9181 0 371869.4843 580095.0773 456484.7995 397586.039 396794.9239 292840.8552 431999.2815 234033.7451 444062.8574 0 72425.76662 393968.9055 75832.76848 161115.4044 201804.7029 295495.5273 390544.1049 535042.6912 569789.8597 139697.1179 374539.0329 216935.2447 532410.5996 610682.1172 551582.2573 519036.0253 C01438;C14150;C16933;C19257 Methane;CH4;Cyclopropylamine;36-Dihydropyridine;2-Methylaziridine;Propyleneimine M+2ACN+H;M+ACN+H;M+NH4;M+ACN+H Multiple InChIKey=VNWKTOKETHGBQD-UHFFFAOYSA-N;NA;NA;NA 99.0917 89.2 4;4;4;4 99.0997_31.9 0 0 0 0 1368935.656 1324672.287 0 0 4016023.307 0 0 7343754.657 0 0 0 0 725887.6412 0 0 0 2048280.937 0 0 0 1138928.035 1202645.514 3543887.998 0 0 0 2031310.472 0 0 6108448.388 0 0 0 0 0 0 0 0 0 0 964174.8226 1102188.419 0 0 0 1013632.939 0 0 2683591.802 2136067.094 3706992.834 0 5850139.711 4814196.389 0 0 0 0 9999550.361 0 0 0 0 0 6433181.053 0 0 0 2162182.197 1785570.404 0 0 7211486.552 1063730.985 0 1095984.491 0 0 0 0 0 0 0 909261.7142 1774141.898 0 0 0 1993996.408 2087427.427 0 0 1504604.159 1819089.247 0 0 1193957.518 1206311.678 0 3567279.625 0 1715101.93 0 0 0 6329405.19 0 1312351.879 0 1531990.354 0 0 0 2229546.561 0 0 1255585.567 1087875.815 2376678.628 0 0 2988948.521 1453533.513 5758321.614 4774220.52 0 0 2966822.228 652246.6897 0 0 0 0 0 0 0 1323982.628 1294032.618 3503033.593 0 816673.9009 1113215.667 0 0 1582229.74 1472627.157 0 0 0 598699.1737 1355165.302 0 0 0 0 0 0 0 0 0 0 4201295.856 0 1382635.787 1436539.102 0 0 0 0 2124407.265 0 0 0 2882896.307 0 0 2307710.753 0 0 12131900.88 0 1466114.918 1589787.139 0 0 1920872.002 2523558.618 - - - - - 99.0997 31.9 4 99.4864_43.6 0 0 0 0 1102850.356 879920.3364 505649.3945 1195852.699 945275.7335 1428873.857 622925.4232 626512.9374 1131109.314 480445.7871 656484.4396 785756.707 1946983.237 330368.5662 400460.1168 793759.4897 434019.1333 415444.0081 256047.4833 329496.4235 616872.2525 672624.1617 663398.8419 1771169.005 492119.9008 0 2790613.712 3641943.319 1155846.721 933698.3316 0 5905545.846 1124196.4 569914.1794 166594.3417 1649856.868 443532.1089 606351.9857 401027.7411 348282.8269 346175.9962 513072.8979 0 0 0 0 0 0 927370.313 575150.8011 901775.1453 634607.9664 0 0 0 1576041.422 874098.2677 761450.4342 1044000.627 0 341606.9437 709373.3605 1392677.732 890585.5563 0 403669.9971 0 1407687.047 218801.0565 245678.7102 0 0 0 771849.4372 1395300.441 1133795.567 488477.2893 1932176.358 1935508.958 0 1114671.249 5351314.557 1446301.654 0 428077.2398 381660.1987 182315.8951 0 475596.5098 399491.5746 0 0 0 0 0 0 241384.8469 223718.1923 2849428.597 0 1948126.552 0 187813.4652 0 467681.0363 0 0 0 661276.207 1319517.746 2243356.267 0 0 0 0 0 240229.0336 197362.2162 0 0 3545616.061 3723779.178 0 245626.1082 0 536260.6181 308391.0408 1365506.223 0 0 319708.8852 451859.6642 857479.1789 0 0 0 405832.2563 369009.4928 0 0 0 0 0 0 173767.8553 131054.3765 2799016.897 0 0 0 0 0 0 0 0 0 732541.1766 1216882.344 0 0 0 418040.4381 0 365410.449 118846.1812 273113.1724 0 0 0 1935185.008 0 929452.1034 0 0 0 3252837.825 0 220616.2875 0 0 1074105.932 417439.7245 230561.9611 0 0 0 0 - - - - - 99.4864 43.6 4 99.4941_106.2 337737.6631 0 0 0 0 0 366291.7936 1580031.922 0 0 0 0 0 0 0 0 0 286119.5615 0 245633.8466 0 0 347384.4138 0 0 0 0 0 0 0 0 0 213679.4201 0 0 0 0 0 221739.9051 0 148115.5675 0 0 0 0 0 0 0 0 0 0 0 667048.7998 0 0 659769.5882 775244.8636 735451.9143 280334.5278 129574.9851 663278.3293 523731.3972 0 331759.8989 155451.5312 1089131.972 0 0 0 0 0 0 354861.4413 314863.0605 246635.178 0 0 234551.6269 0 0 0 0 0 0 28475.81711 0 0 0 138295.5731 0 106918.6065 0 0 0 0 0 202678.0454 146091.1958 0 0 562231.8494 0 0 540008.321 0 86492.27697 0 0 0 0 0 186966.9921 0 0 117810.5113 0 223707.4508 0 0 0 509919.4616 644087.4235 213839.7846 0 0 0 0 0 0 0 0 0 0 185272.0006 0 678851.3124 210296.5898 0 0 0 0 0 541252.419 357111.1943 0 0 0 0 315900.0497 410398.4688 0 490959.0704 309353.1204 502959.0871 0 0 0 0 0 0 0 0 0 0 0 0 0 345599.4262 481767.4138 0 0 0 413310.8125 0 0 0 0 0 0 0 0 0 0 0 0 0 236609.0139 0 0 0 474652.2027 - - - - - 99.4941 106.2 4 99.5059_108.6 0 0 0 0 0 0 121369.7828 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 710022.0864 0 0 0 0 0 0 0 0 0 0 0 0 0 416206.5675 452825.3839 0 0 263347.0034 0 0 184224.8722 282102.0501 405577.7519 253445.387 0 0 0 314107.5726 1934645.714 210523.5145 247231.9365 0 246005.7338 228464.8097 294583.1127 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164467.836 0 0 0 0 0 258078.3898 504706.1358 0 0 0 90482.4534 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291885.7518 289438.8597 0 0 0 0 0 0 0 0 0 0 0 0 0 0 35373.85563 0 0 0 0 0 0 0 0 0 0 0 228645.139 371315.1645 0 0 174842.262 444244.1033 0 0 0 0 0 0 0 0 0 0 0 0 0 473667.3329 400901.4968 0 0 0 336138.5411 0 0 0 0 0 0 0 0 0 0 0 0 0 65709.78309 0 0 0 0 C05335 L-Selenomethionine M+2H Unique InChIKey=RJFAYQIBOAGBLC-UHFFFAOYSA-N 99.5059 108.6 4 99.5122_288.2 56559380.7 82332575.09 45776223.11 37516425.24 173779157.4 94549670.49 83911677.59 136179074.1 179413112.7 94269454.34 156290015.5 161217339.8 171263679.6 172939149.1 164947376.3 37673998.08 197530387.3 153810899.5 198812077 80910066.54 136022997 156458068.2 146224891 230197844.1 171588897.2 54121110.91 184789360.9 117058395.9 178189388.1 164399729.1 131925591.1 202002634.3 152878544.7 102950442.9 107586022 97989200.63 157865385.6 141764271.1 215429369.9 124519519.3 105838516.8 243672968.3 124189843.5 46914710.29 201839119.6 100303827.7 21569177.82 60766850.08 62233874.33 12849165.32 20629559.42 58904524.35 210076720.9 80582105.99 67620348.07 164160507 111366222.5 166585858 148109365.4 163828829.6 163769570.5 251498665.3 245926062.8 132755011.9 98863913.28 163602855.4 198379550.8 181040468.2 127982037.7 275758054.4 84457629.44 95218788.56 121027189.2 151392508.4 150502320.3 123606107 153940347.4 96213286.22 134095809.5 100994047.5 149545911.6 72355227.13 207062405.3 110360775.2 131853314.2 216836645.9 89425860.57 127960139.4 146362364.6 146992961 150180647.8 95472760.16 166152002.4 169424135.3 56372562.32 22378192.8 39370659.38 32163172.8 37756471.96 34348768.85 84149072.44 113076733.1 223676337.6 151247757.7 124908570.3 76129745.59 282452976.4 257927785.9 129711223.9 145402103.4 105344676.7 107705624 221261650.8 119569177.2 107188762.3 145598344.3 140507871.8 161532950.3 93259540.36 146581702.3 166616177.8 129842103.3 135954845.8 173316856.3 66917166.63 153833558.1 190170701.9 223810086.9 114779422.7 147791033.5 128061290.8 128452257.6 234340726.2 86195679.98 74688096.17 121944428.6 103714207.2 174465697.5 164176216.5 171979058.1 144830991.6 137104193.9 76468022.92 36456200.79 40361433.75 14036320.15 0 0 160136548.6 96315720.39 238569565.9 176042295.4 158088259 220407178.2 251200136.1 150189835.2 126467421.3 221192465.3 118893743.1 96018241.5 147526430.1 85002567.03 154122097.2 186709936.2 116601359.5 165722057.9 166105987.7 160279331.4 155230369.5 148295277.8 178840636.6 159242828.4 87000596.3 84611571.2 155435805.2 97121767.24 187087789.4 181822252 155020023.8 164871362.3 211300330.1 111746461.2 220521599.8 118661629.5 103900890 129983875.2 148908231.8 47972620.72 15137211.33 88627780.57 141198371.6 - - - - - 99.5122 288.2 4 99.5194_192.4 0 0 0 0 1210108.987 1084888.857 0 0 0 518792.0251 673641.0458 0 0 0 0 0 0 0 0 0 393664.0079 693339.2003 0 514060.2421 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2064339.708 586972.3877 2127660.668 6502853.683 7660826.532 6147687.882 4917323.111 4055209.911 4794776.035 2764259.312 402881.7285 373876.0491 4065202.169 2480565.917 1448883.424 386187.5521 4194734.548 7191785.924 7573412.875 5888141.727 2651596.002 6924350.364 5978924.574 6703057.226 3997485.79 2794620.552 3052142.111 2661112.198 2861138.774 4303674.735 0 0 418164.6159 609075.7642 C18675 Fluoroacetamide M+Na Unique NA 100.0177 190.8 4 100.0244_119.6 0 24119139.34 20151012 21276872.64 117074086.3 120489978.8 42344789.01 76316502.53 89185434.16 119637743.8 111626282.1 102328274.8 104645649.1 111488017.5 86119837.27 200653044.6 156307754.6 69120550.84 89979371.45 64571597.38 91168430.59 137011444.4 56010849.47 55616842.95 112553617.3 111082102.1 66663442.58 114352513.6 148475912.7 171629788 149253000.5 89409097.99 113208550.2 77876368.01 88513675.46 100571489.7 84390378.61 85385654.98 53545951.9 66441988.24 66698310.17 146660885.7 197667186.6 177436917.2 173467752.8 123046645 25186863.61 20680397.01 24873313.95 27375660.01 24941023.46 23561447.87 51672104.05 53410370.02 131541605 91125850.04 112931815.4 108832235.6 97557660.84 103151929.9 44582030.21 69349698.77 118047810.5 61863817.47 85963458.57 57209711.7 68268649.52 84676945.34 89484209.5 80298002.38 69073322.83 99622283.76 39921032.26 36304914.85 80995669.64 130801967.8 103886904.7 81751693.74 128119771.5 183685183.1 140102308.8 148781138 209628927.5 178426605.9 98150908.49 152083265.7 114570293.9 92143672.33 83559801.71 149962845.3 79299402.67 100936582.7 125969334.7 138608960.9 30704818.9 23506368.58 21457114.21 17327265.52 19162298.86 18851965.62 30797323.35 33788360.25 119755902.3 59657824.2 102722004.2 73796611.64 83272046.83 84192585.59 91880752.46 115648118.2 136430701.9 98277044.9 216494939.1 149418511.5 110536356.6 124092174.4 92866969.74 91730693.21 96695934.55 87791305.28 29025740.16 27321768.02 87840746.14 77010577.68 108175389.5 124118798.4 81724519.1 123143037.6 191058069.9 205342134.9 202977737.1 111914792.7 115422058.9 74608746.71 118226766.7 74016993.06 70628091.58 79284311.51 91902241.51 89234248.49 89310036.57 104654233 25932822.77 25500435.81 29161764.37 32390116.73 26901541.83 26193961.39 29338941.15 29527365.7 103585655.9 40800073.08 49155332.86 45646313.17 92049925.59 124718226.9 116864684.3 175340441.4 126003530.5 119944317.7 121644017.8 134844862.7 127344986.2 113791957.6 91692665.19 105128859.3 82128971.53 29584518.46 27701878.19 163081419.2 201090884 181616884.5 79824751.43 128491910.7 122606657.7 123359013.9 118533537.5 87771791.62 82048634.14 98418851.03 113676169 93303003.41 96921623.97 98336171 137723401.5 124922896.8 89409361.47 27947560.52 25536023.68 25882919.09 19904152.21 C16550;C16555 Dechloroethylcyclophosphamide;3-Dechloroethylifosfamide;2-Dechloroethylifosfamide M+2H;M+2H Multiple InChIKey=DZKGMGPLDJOVCX-UHFFFAOYSA-N;InChIKey=ROGLJLJCDSTWBN-UHFFFAOYSA-N 100.0244 119.6 4;4 100.0288_291.7 4181828.263 0 0 0 4636255.99 3612885.301 5153730.54 5313790.511 7787627.751 5891151.045 6756850.741 4736294.026 4830052.419 6585466.691 7658310.053 6623453.886 7990478.648 7518391.867 7534469.106 7416329.029 10042914.16 7379911.992 6627151.464 6187593.024 0 7528961.817 11051396.19 13309654.95 11275573.35 11696998.06 10881275.92 9241389.283 0 0 12092515.75 15668653.5 0 9093739.021 9603825.147 8741458.033 8749353.314 9573693.499 0 12255535.59 11314132.91 10159478.83 8050379.738 4888820.264 6042789.996 4748363.785 11611814 12370517.08 8667850.931 9062132.475 8023497.278 9507319.146 6244746.973 5055845.273 1899680.724 5986610.784 2328714.721 11330040.27 7140318.163 8007897.234 7764655.166 7579313.67 7199318.383 4067307.378 9142568.282 9543020.61 11341323.55 6993842.386 4755245.515 4545354.389 4681888.741 9302549.664 4692661.03 2468048.551 5009853.557 2436972.222 9355592.059 5779920.538 7167577.775 2002419.313 4822765.563 9596989.863 5799323.714 5524749.824 7654382.679 2197003.102 4808550.785 4630991.294 4588357.888 2204715.991 7969075.821 8287043.683 4466340.177 12942324.2 12834471.8 12332933.63 5906454.133 5405061.818 3058380.03 3749105.926 12258447.37 3810578.993 3377171.417 3215538.669 6004435.474 4667278.076 4714324.754 4705735.249 4103310.833 7830002.114 4711964.688 8853770.152 8208984.673 3824945.484 3905732.247 3732802.381 4147801.167 7118763.198 3552300.944 10333291.61 2292721.174 9239222.083 4363407.155 9887828.541 4969871.163 10620907.04 5657804.844 4775711.527 4303422.413 9982385.517 4489529.599 9529441.91 4519510.634 4723300.046 8232473.326 4175111.476 4698221.885 4488877.146 2548705.485 2633485.14 12364178.29 8849441.783 17410227.96 17089752.25 8152843.348 8463142.104 4319584.284 4266937.21 4935656.914 8493443.824 3654557.036 4694824.281 4821175.45 5031340.457 9745168.339 5228523.111 4646615.623 4798462.62 3985593.677 3594120.236 3497162.511 4282477.754 4440624.525 4224394.772 11335039.29 5153351.86 5329542.734 5578816.334 5929514.37 4953148.033 4546878.042 3699363.683 4748135.958 4983033.149 5515280.15 4456791.155 4750430.822 4262796.314 4853463.118 13441545.96 11852903.6 10653552.61 5312075.59 2341244.949 7450789.747 2579540.615 4410389.618 - - - - - 100.0288 291.7 4 100.0328_266.4 13039011.79 114371766.4 40081914.09 8284939.09 13013997.15 15274012.6 14639763.59 15379781.4 10895668.22 15809727.88 15505490.68 15512352.09 16577360.25 14303743.66 15968648.55 16201190.9 15692602.7 15185950.36 15613646.84 18066520.97 10864854.03 13292607.34 8861801.695 13107169.75 18099862.08 15475106.46 14309872.43 11001345.52 11146718.35 15694819.91 11616247.93 11194059.21 16951656.48 14748954.44 15517511.11 15161680.43 10717009.39 13945166.24 13142077.5 10610483.61 18744221 9229571.767 13991254.2 11176748.22 6661744.429 11733509.06 12971455.34 16906578.5 16182463.91 34808526.37 13727765.31 0 20413915.45 0 27951701.41 22261978.25 0 30659584.42 0 15745942.52 0 25741302.28 26765907.75 24340754.43 33614271.06 33161801.08 23317570.42 30066503.35 29556386.76 0 31406804.76 26790558.82 20076144.11 0 0 29615696.61 29164178.12 0 12675320.53 19963075.56 18120445.99 28803735.76 0 29751588.03 0 25040004.41 28164017.9 30269222.23 31642137.61 25329981.14 33361290.59 28328440.86 24681459.64 27934173.01 32385067.65 35659096.36 30848375.03 20697161.57 37473336.31 24964482.41 0 0 25706218.36 23561252.75 33074227.86 26754385.6 26988256.5 25950536.9 21887091.35 0 25266929.15 30341339.9 16990735.95 31854955.33 24867061.77 33761779.34 32633069.73 30716361.54 17340954.26 30105814.84 21008137.12 31051456.15 1211593.001 29960382.12 0 24786146.53 21310618.23 25630685.73 0 0 31279237.08 0 26735502.85 30844496.15 0 16808271.65 0 26593384.08 0 0 25799702.77 27879329.45 31320027.17 35474992.91 34389424.97 26399497.06 34988931.99 35218674.91 18522989.22 32367301 23696066.75 38047962.94 33238853.32 30290857.63 29625475.42 12457287.7 31497191.86 2025104.735 32527049.51 2687959.62 1912908.942 11958603.2 16173098.71 22587419 0 15668663.34 34538573.36 34858377.05 16986761.43 30415186.05 23314522.56 4438353.066 0 13571210.66 2468831.903 16546213.81 10994288.66 19117035.07 31185038.72 23736735.06 2196423.549 13049340.19 1787369.774 13219837.26 20467785.67 23814927.75 12228074.7 23435758.63 35476168.75 0 15385035.08 C01207;C05584;C10833 3-(34-Dihydroxyphenyl)lactate;34-Dihydroxyphenyllactic acid;3-Methoxy-4-hydroxymandelate;Vanillylmandelic acid;Syringic acid;Syringate;4-Hydroxy-35-dimethoxybenzoate;Gallic acid 35-dimethyl ether M+2H;M+2H;M+2H Multiple InChIKey=PAFLSMZLRSPALU-UHFFFAOYSA-N;InChIKey=CGQCWMIAEPEHNQ-QMMMGPOBSA-N;InChIKey=JMSVCTWVEWCHDZ-UHFFFAOYSA-N 100.0328 266.4 4;4;4 100.0342_168.2 0 0 0 0 0 0 0 1312064.529 1536226.837 0 795454.0352 807861.3408 0 0 0 0 885488.8521 1344227.847 0 964358.7425 2044429.471 0 0 617442.5485 1805648.42 0 0 0 0 2642689.047 0 966668.9517 1790784.989 0 0 1373730.845 1100953.204 2109038.537 0 1633148.463 0 1950201.136 0 0 0 759750.1321 1516309.291 682509.0295 1795704.759 0 0 0 0 0 0 0 0 0 0 0 0 0 1177590.284 0 1883409.901 0 0 0 0 0 0 0 0 0 0 0 1887202.917 1763526.208 618195.2786 0 0 1841260.524 755394.2782 0 1657838.848 1298916.509 1419574.807 0 0 0 0 822279.2004 790399.9633 0 0 0 0 917250.5743 0 0 0 358540.3357 2105232.237 1902159.389 0 390986.2363 0 1440022.397 1138886.337 0 846556.3952 1721816.461 1039323.637 1130295.016 0 0 0 0 0 0 0 605316.2211 1259494.945 0 0 0 1741488.048 0 1007546.613 1387199.637 0 0 0 0 0 1579971.81 1828334.77 0 1349252.719 1230564.008 0 1286673.501 2052716.96 0 1890436.436 0 0 0 1298764.95 745065.3569 0 2089095.34 1441032.528 2144754.615 1077342.211 0 0 0 0 0 1966403.123 1125815.587 1180829.714 0 0 0 0 0 0 0 0 2206897.152 1073748.575 0 0 2119456.122 1499750.367 0 0 1609296.92 311797.6103 796824.9038 0 0 1256088.091 0 0 0 0 0 0 C01207;C05584;C10833 3-(34-Dihydroxyphenyl)lactate;34-Dihydroxyphenyllactic acid;3-Methoxy-4-hydroxymandelate;Vanillylmandelic acid;Syringic acid;Syringate;4-Hydroxy-35-dimethoxybenzoate;Gallic acid 35-dimethyl ether M+2H;M+2H;M+2H Multiple InChIKey=PAFLSMZLRSPALU-UHFFFAOYSA-N;InChIKey=CGQCWMIAEPEHNQ-QMMMGPOBSA-N;InChIKey=JMSVCTWVEWCHDZ-UHFFFAOYSA-N 100.0342 168.2 4;4;4 100.0393_12.3 179274.1526 115829.0077 134795.4727 147527.5291 808179.2449 812459.9716 130871.899 147160.8614 113421.088 129265.6794 163294.2412 115200.6862 146860.5322 178066.1401 184898.5641 192789.5847 112414.9982 119211.654 171156.5415 166347.2213 143577.3496 0 160164.615 145174.0545 656737.0185 714809.1862 105321.4491 1031304.746 158358.2347 153988.8804 177262.5017 146327.0932 121183.8365 134823.6643 0 140495.2968 151540.9637 160205.8453 155241.2947 141319.7266 135203.0183 161798.3214 123477.5801 173675.6421 714371.1583 832691.7132 110026.4602 127946.1337 133156.3041 235669.8586 240491.02 297219.0972 212273.817 235510.2705 266677.3015 295462.1715 357487.9881 365495.8091 292446.0307 338413.2113 443292.4202 241882.8608 280914.8851 368015.6967 314957.4154 255235.0588 415653.0862 177355.3744 246009.195 252613.1514 211405.9205 995462.6107 177649.0455 215794.9555 204568.4117 0 270195.5251 230920.8396 211763.7183 258569.6469 309759.5095 271894.1538 227265.618 0 178715.8805 170087.1966 217057.8142 209537.5018 173707.44 129312.0921 100917.4476 209878.5392 159366.0148 166579.1749 166251.2543 144586.6335 91248.16226 180463.622 214222.6697 168215.0656 139874.485 191643.7648 234035.9231 290344.4914 289871.9917 255943.6904 216144.4036 488277.8006 0 425340.1317 272463.5502 319880.4258 378888.8246 330724.4121 401669.8935 216104.441 353330.3505 384168.5977 268541.3323 0 431299.2701 245596.2989 191141.8808 217974.4585 210179.9761 228793.762 321615.8633 459802.6398 327264.1156 387519.5845 370309.781 217426.735 484453.7263 293804.7879 332890.6235 307805.8246 352441.1813 325200.1616 0 257891.2825 271652.5432 0 241458.4002 249453.8713 281874.7575 224197.413 278254.5568 233272.6912 229135.5372 165124.6702 174253.5848 266253.1152 233543.257 338038.8758 0 344508.6171 311130.6878 0 356691.2305 442715.0704 371246.3605 0 302169.8339 0 0 320978.3301 159641.8386 425305.2922 162411.8605 119571.875 435484.2883 0 284363.1464 313363.7498 188483.9166 179784.0932 123430.1197 269275.8241 237275.1583 0 230726.7503 176084.9697 416196.6402 398060.3869 356649.5133 293927.1117 374484.211 296353.8607 196920.3258 242117.9289 297105.9621 C07273;C11103 Succinimide;25-Pyrrolidinedione;Butanimide;25-Diketopyrrolidine;Hymexazol M+H;M+H Multiple NA;NA 100.0393 12.3 3;3 100.0505_43 771728.6111 6012513.434 430649.7265 1373929.326 1080859.524 1108467.292 0 0 68225679.87 0 227109.88 724326.4503 1390933.227 1485658.842 0 0 749501.4827 299647.2992 392138.8379 0 3915355.034 0 0 0 1010595.113 1495090.114 15992367.84 987825.0386 0 0 151537.4328 1126626.532 507681.1841 1542926.632 0 5099297.067 0 1078999.196 334864.3134 6912783.266 0 1063173.363 275903.0777 369923.4943 1200944.942 1384222.578 2839274.55 4134329.498 5609463.118 0 2557241.95 5134355.528 2381485.872 2146449.081 464902.1669 589668.659 2482733.474 710622.1744 0 2263477.349 663224.0418 827497.1264 811659.7218 584876.6339 514690.5777 456904.9958 587630.2828 910619.6585 69603679.58 1207781.956 514861.3981 1276892.991 1555281.946 1937177.196 1024418.033 13422334.14 825958.5357 621647.082 660469.7893 1394835.118 1224041.281 571675.7786 613611.8838 1665518.443 781461.9354 4583444.061 1390372.661 513981.3411 0 369179.3671 401126.4026 257061.4311 1783198.002 1492051.238 0 0 16370107.15 0 1584621.917 4590670.646 1602287.566 1651772.334 1254139.093 10444889.64 1161593.408 1067811.576 1752309.543 1163685.553 897845.4888 75953434.4 1587115.871 1085655.807 1338168.339 1734793.523 2018230.941 1383330.24 1186039.851 1440829.077 1342505.793 1312264.511 1573809.777 1514688.457 1284324.678 2240139.283 1906317.116 6654547.251 1109104.138 6276567.262 2041377.142 1554922.569 1421387.558 1656807.317 1911193.629 1091503.91 3405563.309 1089145.882 1307416.73 1053414.103 1084149.577 1276576.714 1643325.516 1734331.156 3475761.105 1847859.067 1413040.308 4472920.709 4281279.957 2965235.403 1485062.859 1534570.615 967709.1397 545034.676 2239864.876 824734.6172 1707972.658 593987.5576 0 0 1035133.66 1131928.498 839515.4574 953087.5074 0 0 0 2298680.801 288341.8362 1386311.647 1497813.211 457090.7747 3692187.028 1804794.553 518575.9799 2114120.877 434956.5714 1617126.155 987244.2554 507388.296 1319151.624 1027621.089 1301944.433 1912675.903 1018612.513 69471210.78 1073560.786 1578505.313 1548403.267 1578817.454 1915963.584 5301105.972 672680.15 C00581;C19178 Guanidinoacetate;Guanidinoacetic acid;Glycocyamine;N-Amidinoglycine;Guanidoacetic acid;N-Nitroso-N-ethylurea M+H-H2O;M+H-H2O Multiple InChIKey=BPMFZUMJYQTVII-UHFFFAOYSA-N;NA 100.0505 43 4;4 100.0573_34.5 1405104.642 1016902.344 1014927.784 1270705.54 762816.237 801146.2203 1219097.061 807873.8362 0 2788519.097 1129845.382 0 2843740.808 0 1701462.684 2262683.698 1009395.433 558386.8966 0 0 1174211.942 27274896.88 1364098.306 979179.6251 734331.2775 744474.8933 1364203.362 1252125.86 0 0 0 0 0 2613065.388 0 0 0 837409.8036 1594742.59 0 0 0 1775190.043 0 694064.8142 1515117.76 1285057.668 2433668.943 0 0 2473952.538 725909.749 0 0 5108924.549 4312822.833 0 0 0 8589448.165 132632.5178 0 0 10926473.29 0 0 0 0 1838199.028 9096742.482 0 11993597.46 0 3175640.558 1478023.081 0 0 0 0 5418635.069 281027.72 0 0 155028.5888 0 0 0 0 0 0 154092.558 0 0 0 6362404.124 0 0 0 801316.69 1023676.415 203032.0697 202570.2732 0 4300724.695 0 0 0 0 2363555.111 0 2948099.075 0 0 0 24042298.49 0 2241017.973 1612259.378 843156.6249 230704.4577 545330.3854 1848663.089 0 0 655922.9243 0 0 1850510.275 0 0 4377760.793 0 2659215.43 1109791.778 0 0 0 4227514.724 0 5697906.786 222628.1006 671888.8224 229560.2907 1601920.251 0 0 394066.9916 377878.9991 0 0 0 0 0 0 0 0 0 19260647.27 0 1000758.962 0 0 0 0 0 1317251.264 7540551.522 0 0 0 0 0 0 0 4043642.867 0 0 962227.643 2216910.719 0 0 5998045.83 0 0 206975.2559 3423982.912 673736.3464 2158188.519 1050804.268 3757785.163 0 - - - - - 100.0573 34.5 4 100.0693_34.7 677384.4437 0 332884.2807 1746770.462 1187707.467 1481856.323 623966.0057 609098.8935 0 0 534226.6206 0 1860313.596 0 0 1661119.544 330748.9546 157457.2535 0 0 0 18194537.42 827939.5781 3642729.08 326620.1613 2143372.726 3077808.101 669484.1451 0 0 0 0 0 1908118.162 0 0 0 1457134.93 554104.4042 0 0 0 1120379.165 0 472843.4352 1833853.891 882460.0039 1368473.53 0 0 0 2516013.088 0 0 3597740.397 2911054.442 0 0 0 5464505.018 217609.2167 0 0 7887515.713 0 0 0 0 2766966.856 0 0 10748314.56 0 0 1548650.106 0 0 0 0 5160878.129 642769.2962 0 0 601253.456 0 0 0 424436.4735 0 0 622588.3581 0 0 0 3579796.944 0 0 0 560533.1115 0 1589384.27 428876.1009 0 424913.3808 0 0 0 0 0 0 0 0 0 0 14510863.21 0 369353.6314 1677479.428 584135.3128 493878.0947 513289.6985 420936.7058 0 0 755693.5482 0 0 0 0 0 4048049.986 0 5790258.158 1160139.65 3013386.288 0 0 0 0 0 684459.7335 466424.654 845797.2623 2420236.593 0 0 266441.5088 250993.1245 1522055.135 0 0 0 0 0 0 0 0 13062106.05 0 572341.9889 0 2384647.743 0 0 0 1407757.02 4552000.621 0 0 0 0 0 0 0 0 0 0 415737.7553 5722680.324 0 0 0 0 0 4226654.138 0 0 324118.3062 254927.1851 0 0 - - - - - 100.0693 34.7 4 100.0756_37.6 233900557.3 125899377.4 231885366.5 220434888.9 166727948.3 161620431.5 265448850.1 171247057.4 64082114.23 100829091.3 245385530.5 83440038.47 637128939.1 33260563.14 81387880.16 486255329.8 157068718.3 111263935.6 51146727.88 57606267.01 145989230 4788654777 261415591.2 162341786 157081896.8 156239538.6 313742111.3 264701708.1 57750921.32 50959097.68 95191373.94 50447065.18 38800264.96 607786080.5 55352592.3 49876053.06 99405708.99 188961297.1 225727274.6 149485277.3 67542090.94 77983364.92 406493465.7 46275777.33 146356892.9 156469534.4 226312677.5 233479854.1 122616721.2 0 209255764.2 215065894.9 67791126.8 62687709.98 1211823104 987733515.2 152462619.2 0 17117917.4 1628346966 302460164.6 219635856.9 0 2238006152 0 0 137939880.7 0 843747825.7 0 0 2866841459 18454527.19 25224022.08 701050043.2 234963547.1 0 0 25301602.44 1584991129 402337164.4 0 0 484448076.2 0 56210721.78 0 256492303.6 0 0 429667147.7 0 43486049.01 35816296.31 127107655.5 149564657.2 0 100687830.9 224122956.3 222642500.3 152693526.7 149118231 108853020.2 219505682.7 164263850.1 100451398 50858857.24 56995900.94 157080981.9 169016792.8 182935577.2 71556865.58 122146595.9 70804386.19 4661261786 31568484.8 137172779.5 552285232 387809642.5 218853981.3 153186844.7 157404271.6 51882970.12 33937721.05 335285024.6 46459469.88 54461957.96 250677666.4 167646266.6 147090153.6 1163646772 73554048.79 405965215.2 441149518.8 225827712.9 61491885.93 41926721.56 165474683.1 93414764 47957708.53 162208682.1 164937247.2 206628125.8 208559982.6 100784752.7 101556628.6 278094997.7 263390484.3 144411651.1 143137884.4 89555658.84 104013631.6 23085107.07 122468578.9 67367867.45 51184836.33 162985840.8 4379978535 24389149 407700519.5 61015566.09 203764107.1 179094447.5 17624385.57 19699070.53 431998376.7 1484955455 142871944.2 142264430.4 14715833.08 82256204.1 21530294.11 60621521.54 159731712.9 145297274.8 140124302.7 94751771.63 373311596 560207938 50377487.79 85574486.8 140366548.3 51569610 47514860.77 265141687 152858610.9 160016920.7 262358293.9 274599963.1 102035262.9 253855860 C11118;C18796 N-Methyl-2-pyrrolidinone;1-Methyl-2-pyrrolidinone;N-Methylpyrrolidone;(2R)-2-Hydroxy-2-methylbutanenitrile;2-Hydroxy-2-methylbutanenitrile M+H;M+H Multiple InChIKey=HNJBEVLQSNELDL-UHFFFAOYSA-N;InChIKey=VMEHOTODTPXCKT-MLHKIVSYNA-N 100.0756 37.6 2;2 100.0819_34.7 1303464.448 0 3906917.655 2251322.432 0 766357.4303 1164105.97 1391978.409 0 714121.2636 1211268.447 0 2560096.117 0 0 1853740.561 2584325.908 1047026.582 0 0 3304592.972 20327300.21 1161831.648 0 973663.0603 3460211.023 2277279.202 1444964.96 0 0 0 0 0 2176177.121 0 0 0 0 1106075.501 0 0 0 1386234.431 0 618439.04 3158972.073 3585936.771 5213457.855 0 0 0 0 0 1402357.475 3312389.077 2778884.985 1249620.076 0 0 5852105.793 6021003.412 3951264.107 0 6539731.657 0 0 7263437.677 0 6829507.586 4930534.379 0 9780874.391 755471.4248 734700.9669 1417484.78 5071440.892 0 0 0 5201137.503 306058.0192 0 0 927874.8407 0 0 0 4386201.103 0 0 4392075.743 0 0 0 7173260.045 0 0 0 4864567.724 4361293.763 281652.2233 832951.3298 0 0 0 0 0 0 0 0 747892.3892 0 0 0 14655192.18 0 0 1342010.912 6621816.884 558152.1018 616559.5648 4127553.999 0 0 837354.6174 0 0 0 0 0 3308232.876 0 5197104.039 3724977.124 0 0 0 0 0 0 1024183.521 0 0 2346098.174 0 0 717797.6557 1300245.102 3116960.816 1653743.094 0 0 0 2782650.024 0 0 0 15274716.61 0 3385251.323 0 0 0 0 0 4128037.691 3994538.841 1843604.497 2689391.956 0 0 0 0 0 0 0 0 2041721.41 2137930.545 0 0 2424220.544 0 0 0 0 0 2095782.017 446244.6194 0 2637463.509 - - - - - 100.0819 34.7 4 100.0869_94.9 480617.945 435880.8872 378375.3738 369598.988 3412813.358 336766.8461 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 117923.1489 170402.6274 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 652638.6307 217904.3348 494026.0451 413968.3603 0 0 181514.8 347114.9206 0 0 0 4329676.972 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 99910.76786 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 665976.929 0 135505.1927 107171.2068 362204.5391 144865.2695 0 0 250828.9555 188112.3271 0 0 0 0 0 1060092.853 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144548.09 0 0 0 1854031.724 0 164713.1004 141759.9764 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127556.9116 520966.0063 135845.5972 267827.9576 C07837;C19261;C19262 Fomepizole;4-Methylpyrazole;2-Methylimidazole;4-Methylimidazole M+NH4;M+NH4;M+NH4 Multiple InChIKey=RIKMMFOAQPJVMX-UHFFFAOYSA-N;NA;NA 100.0869 94.9 4;4;4 100.0938_18.4 0 0 0 0 338985.3224 478041.5178 744018.4607 749171.8464 0 0 829740.8175 0 2353101.208 0 0 1983999.161 244370.4733 0 0 0 0 25828535.69 1349325.581 0 393169.1795 377447.4117 788324.4539 968626.4678 0 2162182.517 0 0 0 2257842.618 42299180.85 1885683.537 0 642439.6326 644446.5423 0 0 0 1547726.166 0 229431.8052 0 0 0 0 4801889.444 847989.2763 0 604209.7632 399248.4954 2637684.001 2322404.17 3122913.816 9496894.76 48634904.49 4365893.201 848151.8201 864972.1859 1794712.275 5459416.223 0 0 0 0 1723118.159 0 0 5474456.473 665706.5037 547798.9235 1496115.608 0 0 0 0 2999197.919 898624.8606 0 0 949657.774 0 0 0 0 0 0 1065738.193 0 0 0 0 0 4176307.174 432395.0486 513478.8995 561756.9474 1083242.17 958883.7721 534913.998 497732.088 553880.6068 561258.6842 523521.7717 420056.5137 601413.8687 472796.1038 505743.4291 372874.4491 520472.1925 532770.9446 48345109.77 530682.3481 441021.3926 4362234.41 2466817.875 1161222.311 753875.8736 1597715.838 517307.8301 544591.325 3014147.564 562660.2124 618899.3839 531602.2436 654796.5053 449944.4771 9564091.356 466807.8155 1587963.837 3079858.953 570988.5115 503117.7649 552166.0338 489131.8311 416723.2375 484765.5067 863107.6799 1555600.862 1254936.219 1212626.242 481377.4476 174795.2045 2454925.382 1083650.792 575472.9685 446080.8599 65564.91351 233441.8586 79834.19739 245601.3538 170097.7617 174738.7839 9666177.097 39697542.58 236270.5826 3009543.347 149451.2397 320503.1261 231918.5023 0 68596.23874 3082729.42 13257073.33 888847.5403 777474.9761 183237.7786 0 0 71941.72415 0 181160.4745 176297.1894 0 3229499.929 6607225.012 0 0 0 0 0 2481982.481 711343.1884 855451.6714 1592110.29 50198.84727 1243392.911 67903.80404 - - - - - 100.0938 18.4 4 100.1058_12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 446008.632 0 0 0 0 0 0 0 0 0 0 0 27528315.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2932055.511 0 0 0 62036.50571 0 0 2265260.76 7636392.145 34206774.52 0 0 0 0 0 0 0 20516.32038 0 0 0 0 0 21695.0383 33177.52166 25149.20792 0 0 0 0 0 0 0 0 0 0 0 0 18370.76006 0 0 3640.564505 0 0 0 0 0 3263281.377 0 1139295.187 1159276.956 1217268.135 1151825.968 1059567.275 1010613.347 0 1181412.013 1262034.982 1191797.316 0 1082798.892 0 0 0 0 0 0 1119526.639 1172396.63 1057031.283 994822.5641 1136986.475 1252173.748 1158801.311 0 1056148.724 0 0 736977.7721 0 1091911.122 1133507.785 1015344.022 1122368.792 1211922.793 0 1210618.48 0 1280083.711 953696.8603 1042237.089 1049303.812 1229161.598 1079488.904 1227172.325 1081260.271 881957.993 954550.6897 810306.5175 1006151.996 997041.8379 851470.7864 946931.9221 956478.9796 1051395.34 852316.9416 760165.5873 8600526.086 1040120.912 1002488.92 903982.2995 987822.4548 0 0 600005.6071 609269.4892 932989.5774 883239.699 999433.996 954090.8668 0 730300.6924 0 831167.1078 860662.5261 0 0 0 885260.3579 848482.6113 0 735011.518 771593.7387 656525.4011 876922.8641 0 0 1027823.008 884720.3019 884420.2708 873069.6555 889557.8823 - - - - - 100.1058 12 4 100.112_161.3 294766755.3 49374575.48 0 0 284977823.6 318669337.2 227232279.6 170115413.1 170301892.5 167414697.9 162228597.5 226565313.6 0 101311701.2 176938711.7 0 146273013.4 108113319.2 0 0 0 155405470.5 153043315.2 0 353120201.2 0 260515387.4 151390567.2 0 165905457.1 0 0 234505963.3 0 174219861.1 136519336.9 0 157807580.2 0 247046950.6 305301310.8 0 0 385820928.5 0 0 70634722.59 0 0 0 74620788.21 77712470.96 91962637.54 0 0 0 118218745.6 135130130.2 151750873.3 0 130148764.1 40791638.27 0 0 0 0 0 223052412.1 69832441.28 29370262 240334263.5 31292658.51 35967284.85 100615256.6 0 31729918.31 146923144.3 36533796.01 65590555.39 114792964.5 66345214.23 0 37809803.77 127209953.7 217850940.1 48388711.23 42331979.85 247276977.6 65102175.68 228255300 37796691.96 0 35730824.89 0 80186035.73 312851141.6 0 0 0 63232290.45 18936097.69 33751628.83 211812342 101293579.1 52441283.64 0 107891209.8 66780422.37 0 145820773.8 271156437 173169459.9 43718181.06 46189009.54 15306853.29 400370882 0 0 0 0 0 226488671.7 217504367.2 151541072.9 14159059.42 16685518.68 131743474.8 23501666.49 157072416.9 10897423.64 266346352.1 212002416.1 140444911.3 11341875.22 76502537.82 274479233.6 312461668.3 352685530.6 139294648.6 273215189.7 15241463.53 0 0 340600460.8 194849644.1 30937348.85 228415634.9 0 60413047.2 0 240386392.3 0 429722665 0 228863503.5 0 64120012.48 60947311.89 7914266.804 11722706.33 0 8562847.172 0 257997495.9 156446325.5 371658669.4 164614143.4 227239299.8 0 188041813.8 180780590.2 411175506.4 0 314097326.8 254945504.2 252486000.8 238326167.1 143010847.1 117329292 5130786.107 0 5623472.313 3520675.629 143098211.4 78418992.36 0 0 6644190.858 0 192152853.3 202211401.2 - - - - - 100.112 161.3 4 100.112_24.5 0 0 0 0 20779048.85 2465172.928 7832713.435 0 0 0 0 0 0 0 0 0 0 0 0 0 6873069.029 10346764.95 223172448.9 4648579.225 0 0 0 0 0 1060643908 4672923.234 15377335.8 72330804.58 4309542.488 9103943223 785257306.2 23239897.85 9682911.296 0 0 18388059.23 31967194.15 93450736.02 0 0 0 17340036.89 15653559.07 0 976135625.9 26773217.86 25520028.12 0 0 2581107.827 6681500.804 681375049 2017800663 8859236564 0 10764043.28 23020868.72 267887520 292458988.6 0 0 17873932.6 0 7902970.615 0 0 0 0 0 119914207.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11697494.49 0 0 0 22726260.96 22551365.36 892395630.4 183460314.9 288075795.4 398297125.7 130280913 295134428.9 90260254.44 180262400.6 306538405.9 181684768.8 236527912.7 212474483.1 251286567.6 194083678.2 244763294.5 319327340.1 226888208.1 192214578.3 292294869.6 125076132.1 354964078.3 307104968 260253539.9 324058896.5 119899786.5 146694710.2 143456665.7 176904614.2 157907694.4 223368287.3 210828980.4 239301321 226522129.8 207173626.7 327628856 222607191.5 208175628 252710673.3 235012601.8 351406859.4 385731544.2 238555141.5 245796610.1 278726893.9 115897216.2 112911200.3 412256437 399143803.8 154121844.1 0 122112552.2 163580429.8 58440677.13 62979558.14 105328021 0 25529075.91 0 0 64385475.82 4619740072 4376797619 0 33568608.98 132028787 134071599.1 91162231.96 0 134066176.7 136379241.8 75505859.59 109198135.8 70801420.98 14466911.92 0 95345436.65 7515986.589 65660231.62 106888239.9 79370532.53 46557992.69 48602667.58 50072092.98 7352185.973 12672992.98 17149265.13 36612051.15 235879963.4 70386087.8 51337778.68 63561298.52 0 131490888.3 22992477.38 0 C00571 Cyclohexylamine;Cyclohexanamine M+H Unique InChIKey=PAFZNILMFXTMIY-UHFFFAOYSA-N 100.112 24.5 2 100.1121_282.1 151078039.8 222619464.5 213002690.8 0 182195949.2 177950197.3 191687752.8 214121090.1 227676502.1 118368792.3 168087114.1 179970604.2 155453559.9 222282144.5 230550427 0 230226402.4 222175363.2 151567804 230390459.6 225670547.2 0 0 225782931.2 197044669.7 217660039.5 213147621.3 231137451.6 0 236764319.5 0 239579076.9 198297459.2 243481329.5 196649449.8 0 0 0 231831998 0 235743110 189231449.6 173219273.6 0 149730590.3 0 0 0 0 233528765.1 0 0 144332139.2 271348523.2 0 248955031.7 278540574.4 191785504.5 241921547.1 0 248092988.7 0 0 0 22720798.48 0 0 0 187325978.8 0 0 23960882.2 0 0 0 187249610.9 152792111 83502024.26 150761067.5 32625592.94 77161448.26 135469008 0 24588220.63 0 31425565.43 0 192104134 174762430.5 0 155312231 0 0 0 0 0 0 0 0 161783876.5 17240972.05 126583033.8 0 91302073.39 267896564.5 151502198.7 208519617.5 215455358.8 119596992.6 0 0 0 160102731.3 140991750.5 0 0 157791989.2 0 0 0 105038923.9 0 75706142.91 0 20989900.71 158977187.7 0 0 0 207498461.8 0 0 171781167.8 169898919.1 79154221.92 0 0 0 0 0 163910372.7 0 0 0 0 160073394 0 0 0 257631324.1 259079224.7 0 0 0 0 0 245024919.5 177235980.6 0 0 219116539.5 0 247101389.8 208323937.5 214013266.3 93242595.2 0 0 0 184794396.3 0 0 0 199444763.3 161304014.3 0 0 197154293.8 0 0 0 0 0 0 219702651.5 0 193671361.4 0 135103032.6 0 160071323.2 - - - - - 100.1121 282.1 4 100.1184_12.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 599708.6173 0 0 0 0 0 0 0 0 0 0 0 27512346.34 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3218437.631 37526.06298 0 14573.51349 0 0 0 2612114.258 6911537.516 34594394.78 0 29433.59686 33755.56305 0 696637.9587 0 0 34259.23834 0 54779.01955 22556.68373 37462.48021 26768.93847 60664.51242 51796.72435 45573.37009 27588.44975 0 0 0 21791.6126 47811.09579 29402.01326 0 46324.72729 0 0 0 24884.31187 42921.87154 0 55386.17269 62379.86201 46241.47403 0 34822.75624 43101.81494 3028233.44 1123427.572 1186597.524 1235459.607 1358844.196 1290809.305 0 1103263.987 0 1165197.982 1314234.487 1194721.74 0 1086658.227 0 0 0 959090.8731 0 0 1141707.057 1208666.866 1242912.476 1206632.718 1149305.333 1324596.265 1206130.756 0 948054.6554 0 0 1186797.845 0 1049130.91 1287483.512 899196.4401 1031619.451 1061472.695 0 1089272.454 0 1361594.549 1138096.638 1050589.618 1281331.569 0 1231161.6 1052149.647 1130608.191 835182.1869 900643.0046 865476.5224 984155.1587 941195.879 805007.842 848383.7924 906890.4284 946887.522 900807.1676 0 8250894.011 4955201.928 969480.7012 1019036.828 842576.7738 0 0 686546.7711 539907.6828 892743.4022 884367.1338 986909.6687 968259.6978 0 815266.3808 0 782362.5789 666366.5901 0 0 0 666663.2702 631566.0134 0 802129.3856 692431.5859 0 854560.6723 0 0 695306.7458 881289.5722 852298.6513 717065.2649 823341.3541 - - - - - 100.1184 12.4 4 100.1304_11.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 941519.0474 0 0 0 0 0 0 1919969.286 0 0 0 0 39090659.03 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4581780.62 0 16653.02454 6472.620483 17640.15146 0 0 2750222.929 8750347.867 43808868.8 38999.6626 22074.59287 23974.12814 576359.6425 1499585.219 10992.0411 28313.59278 30160.50935 0 0 0 0 0 0 7288.341966 0 0 0 0 0 0 0 3977.704559 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4001086.636 1251508.348 1002352.572 1155780.001 1425225.272 1427654.258 1375670.751 1383291.519 1108901.272 1394470.538 1292083.786 1339289.221 1473872.474 1405818.238 0 1235692.414 0 1400725.889 1311664.826 0 1341830.069 1395930.061 1349992.387 1366333.003 1363238.175 1556511.282 1278495.311 1376416.493 1378872.113 1261666.412 1427276.061 1330668.805 1273333.715 1295377.477 1416546.262 1385927.36 1344789.064 1359841.501 1427763.456 1283371.04 1282783.324 1415528.857 1373856.114 1358502.717 1469289.715 1555040.218 1323392.499 1392093.044 1348360.633 715099.6638 570526.4449 351808.1624 698912.2682 683459.9975 586348.9416 670374.2428 660988.0836 709616.8577 708281.1146 0 14914360.77 13707272.48 668492.483 684802.3994 529846.874 0 0 309877.4143 474892.9633 708209.2002 570632.9848 715729.5805 730025.8941 314128.3536 474133.867 0 758702.4214 503909.7521 0 0 0 521317.6946 556853.3894 0 523171.4877 557941.4274 519194.2226 554558.1219 0 496856.8153 523864.6625 468983.9979 459475.9839 528002.4031 445769.6346 - - - - - 100.1304 11.2 4 100.51_284.9 35081636.9 28036427.44 19717859.58 9210512.749 55503288.92 53605911.29 51390544.19 28693871.12 68988134.64 48740718.07 40624981.9 48023442.44 43632498.68 60886490.02 62348976.93 62211009.75 58978985.93 52782121.62 58327588.53 37000363.12 8516550.763 68169355.08 58445286.08 88578060.04 55780054.55 59740471.22 71351023.27 44986288.82 53344957.18 63096944.61 69477856.07 77710565.25 51361253.96 29873741.87 22274729.2 27854166.83 49974693.44 60734155.95 44914185.78 36255749.78 38516696.52 81656162.72 63525673.43 10211091.74 62472111.07 55515370.52 11366173.96 23238232.13 20580030.58 14217873.29 8675312.431 29319872.84 36456670.02 45851144.28 49802958.44 40841545.22 44724076.51 40008714.23 43931034.75 46390657.45 30605339.4 100293625.1 76790540.96 69965522.07 50056153.02 65500766.84 80499487.67 80904313.61 49523908.57 56110135.3 38183649.02 74370655.76 54962978.92 57513320.83 37265441.72 47020233.48 46236627.54 57007540.72 43910621.59 37250351.99 25376852.44 109674604.6 30055506.71 32236041.51 51508614.78 61404230.06 41001168.41 39511060.22 48007572.69 72739574.94 61798490.37 47368458.28 42237390.26 55712822.33 15626291.75 15324965.22 8975428.093 3904594.807 10428737.25 5254621.418 42110759.3 25445658.51 92987483.06 55300021.04 33146876.02 29309372 90166833.88 47181451.55 74078488.81 56030986.31 50332541.71 11120980.05 55957529.1 30366244.9 45930573.18 42321811.11 46929789.07 48933400.06 43962760.62 59310981.12 60960653.67 48351467.21 40525032.3 75364866.52 47333097.08 83382023.19 69147282.83 66742294.15 41644952.44 28090474.24 35185730.1 42758918.64 65150941.56 52274803.91 92257261.86 41891052 47464440.06 75149351 43007648.38 85572759.56 50450766.55 64529371.21 29148780.26 5860295.822 9317237.23 4840811.259 1596780.335 5896362.604 35903273.74 48295655 89795620.32 65384413.14 60582367.02 88581611.65 91985125.62 59950425.29 49427427.57 82705152.69 44032758.65 66051163.49 45143921.31 37719011.4 49577516.21 30034146.39 79014970.91 27045926.32 68162197.55 37216110.07 0 0 66230431.45 61683511.45 46395792.58 32813177.19 58698340.42 41176583.42 79257070.07 63429516.91 41847845.8 62763328.85 79207959.79 49969076.96 71324347.93 48060003.07 30485041.09 54896915.85 56355321.94 0 7410947.011 29687744.04 43879850.85 - - - - - 100.51 284.9 4 100.5292_255.2 4255788.391 4606868.405 9000595.095 5565814.366 1446951.403 2758608.459 1485879.807 791964.0825 1394389.227 1586454.717 939705.2092 1224411.277 1221776.727 1009761.428 1990904.482 1044543.39 2147240.988 2146887.552 2176971.184 1116402.982 1974858.213 2346107.532 1452566.86 1496379.261 1295347.449 2257077.242 1346598.153 1533117.222 1167544.331 1594955.493 1159942.587 1276538.984 1101828.875 1428023.748 1008367.349 3157794.827 891509.9546 2377599.208 1601101.007 1807338.98 1853470.652 1125238.314 993451.6055 1379607.817 924407.3137 1049809.933 1809029.066 1768180.656 1830410.323 2340255.096 1568720.058 4210084.744 479891.7773 3262806.027 1777973.852 1611478.434 1949775.859 2045282.664 1253109.461 2347451.613 1970574.815 1430782.622 1582176.091 923328.2649 5575099.974 2068882.863 4488821.476 2604140.824 3239126.204 3717190.889 1819917.232 2048606.86 3090033.628 1863466.972 2273613.469 279098.4761 2199626.094 2895325.439 2723587.131 3009085.527 2509277.18 0 2424968.923 2383376.148 1232706.059 1208940.19 1176810.149 2786545.481 1904061.615 2176606.127 2248760.854 1702130.197 1573436.913 1767606.223 2340260.233 1975888.597 2110288.906 3304168.285 991010.6254 4191630.247 1456658.762 2383755.774 2305850.925 2131040.771 3008282.753 2240856.058 3257367.773 1946544.474 3513666.632 1059022.322 1744685.799 1920392.62 2028703.149 1187461.734 1749265.327 1492499.009 0 2084115.941 3188859.365 2378182.262 650395.2409 2806786.907 513748.0058 2088665.654 70189.72036 1876397.427 1836821.442 1073899.459 1880924.359 0 1986554.167 1026173.591 1955574.43 1841914.275 2589500.944 2728569.293 1881486.042 1378744.912 1692859.113 309949.1769 1952332.59 1617423.755 3407998.29 3503676.725 898896.6396 2404291.232 3839005.168 4571808.657 0 2569056.372 1253368.942 3565226.588 2826654.163 1604904.606 1858206.277 675178.9903 1151894.509 1890630.853 1888995.342 2728960.242 0 1758796.722 1318911.076 1761785.167 1802107.779 1427833.381 1586722.244 3797132.063 2696022.505 1101575.956 2695966.846 0 2225017.511 2039272.698 661451.1614 1512190.613 2122431.432 2943911.822 3076538.02 2292584.766 4272935.329 1436723.488 1990850.824 472395.5713 2311886.114 1469115.035 888898.4329 4013717.93 1879522.348 2744550.803 2297128.598 C04078 Methylmethionine sulfonium salt;Methylmethionine sulfonium chloride;Vitamin U M+2H Unique NA 100.5292 255.2 4 100.5304_162.1 0 781912.2513 799897.9752 0 0 1238680.347 1145416.982 2070671.324 1900670.719 2301290.758 3004568.553 0 1768001.502 3055102.603 1271930.346 2907617.568 894455.3137 1984810.775 3047641.026 1804131.837 1382943.769 2255971.616 1960547.135 2698590.31 3598277.481 2122382.454 2905203.552 3493299.099 2786216.008 2289074.637 0 1646695.526 0 3406324.305 2124803.365 4275320.748 1182143.221 0 0 1294833.575 2794773.655 1865062.643 1248886.25 1557849.5 1656705.875 1372453.781 5605440.263 0 5721883.264 4173347.733 4197259.308 0 2093433.529 1389090.466 2424254.336 558255.08 1872047.119 3626830.534 1442643.348 2781672.775 1901182.321 0 1574748.804 3030961.5 2594002.731 1885309.351 1847741.733 1663727.894 6763023.007 1952837.552 0 2528081.273 555015.966 0 1666397.909 3254833.637 1765437.679 1828005.381 890679.6955 1708532.019 1676736.585 0 0 701658.2108 2354474.387 3998333.846 2052545.999 0 586358.3116 0 1631642.726 2339963.227 0 1320419.762 2249674.757 2331795.307 3626220.547 2174067.59 0 2243318.705 497908.48 580580.4951 1967183.223 2950353.214 2980599.221 1166481.346 1209112.423 855077.1126 1077419.737 5259517.038 3559646.769 2061351.708 1844676.646 1640543.341 1660162.281 2594585.309 1809706.588 1277254.729 632437.2059 437341.792 0 1225807.664 0 1333460.57 4230699.387 3422695.883 1534023.664 3735049.698 4145736.491 5861861.865 2851205.18 3473370.805 5704618.426 3577845.642 3957847.563 2777202.205 0 2602170.949 1939857.246 1697910.926 1677129.677 1551646.888 3238178.978 3006749.48 3302516.183 0 0 0 0 2137695.32 1559555.418 1920254.543 2769626.151 1300717.3 2254923.916 1001457.754 1416578.626 1956278.112 2819960.584 2855811.01 1883993.499 1755446.705 1340034.548 1324034.751 1957085.051 2356844.291 2173249.498 0 1561892.643 1208426.785 1873587.078 573873.4012 1530843.546 1581571.917 0 2923157.885 1481405.007 1135821.302 2878438.671 0 1130296.627 1396886.247 1536883.876 6264907.125 3613603.735 2825252.946 2258715.975 4567736.884 4406508.251 5017761.856 2939232.737 C06662;C11833 Clavulanic acid;Clavulanate;Isoclavulanic acid M+2H;M+2H Multiple InChIKey=HZZVJAQRINQKSD-PBFISZAISA-N;NA 100.5304 162.1 4;4 100.5334_271.9 1668598.626 1625412.27 1505476.361 1753236.869 863142.9951 800808.9303 881998.1071 944861.976 763319.52 676400.8591 870463.3816 828709.4588 859979.074 842731.2578 672453.7818 784792.8525 553393.9245 795982.572 734904.3389 1052860.529 899869.3683 868293.2467 916310.1835 706086.775 899634.1482 950892.2537 875163.0638 802369.2814 1114520.975 1121200.778 849604.3039 767270.5715 1002354.034 743293.027 845988.5714 698555.0133 636210.7647 716142.8679 845616.7399 561884.6986 887997.5851 737532.9916 1064344.584 567550.3479 655904.1742 816494.9051 1437588.916 1109052.543 1019520.132 470973.4299 405223.5628 1132967.231 1043458.14 624995.6823 801511.7674 585631.98 832808.3955 540850.3648 1363720.624 845297.8765 882405.1252 953158.7842 979197.8955 1043474.704 1148149.104 989598.1873 1293014.639 1177532.695 1051648.844 459856.81 911506.3067 717664.617 1056683.342 687785.2923 1019068.643 1261388.33 552012.6389 1374748.359 635331.3308 1093176.883 1155887.709 940870.1014 1565388.188 999422.346 913281.9761 1232208.769 978431.0649 1075121.214 1291426.031 740490.5545 918054.6684 1243535.479 1243838.899 1031799.325 943342.3019 636339.7655 410690.3621 1642697.567 707118.4717 626940.3599 884319.4785 1140642.126 835091.3665 968537.6352 885879.8988 757613.2733 1149152.445 700262.0679 766611.4155 849623.5485 842903.835 1391073.65 1123089.894 1206731.34 804377.1192 928572.9829 828953.7389 1138302.456 879835.19 1132275.793 725733.7023 922358.5629 1124502.873 825822.5314 1010865.572 465771.6734 954381.3517 1086186.952 774173.5409 1225790.43 961490.0184 162464.2096 660240.5892 1079210.752 1246105.075 1088624.725 893662.4183 936364.7174 1015077.631 1141023.976 789828.8108 832682.0069 897378.3995 819991.6892 1013767.17 770571.9696 590422.9972 885732.8353 859392.8048 756780.4532 681865.7539 1256218.752 1391592.925 653182.6061 1015203.329 913181.1127 1090102.539 763684.3432 1043211.538 923081.7611 620151.661 821508.7298 634094.1964 897654.4272 666213.4129 736698.0289 1428872.924 870862.5014 1146553.04 974923.4733 1152719.648 1201162.272 1114642.733 982628.5383 1153516.563 963178.8447 804880.3802 1246862.159 1191945.855 1105547.132 744339.5884 1395174.398 162930.1329 1171388.689 898265.0859 1062686.014 1111674.63 677351.8359 918283.2303 575881.42 1305352.384 - - - - - 100.5334 271.9 4 100.917_58.5 1038354.165 6834054.428 5214541.647 5452294.388 2015472.228 2670480.038 1400025.159 1166681.258 2894168.835 1998458.824 1996091.24 1992866.05 1295969.427 2312374.491 1155659.442 1927737.732 1332119.926 1348402.787 1734988.418 1516967.723 1987077.706 1188762.696 2068789.062 1298654.243 3701939.115 2714829.387 1318917.568 2299992.785 1856698.84 2715058.783 1098478.975 1247721.196 1503126.353 2444046.731 2031302.266 3133278.339 2917423.974 1166855.793 1745102.598 1267797.764 1273087.803 1197475.77 1453911.077 3501658.104 2652505.842 1850850.518 6053794.911 5867579.833 6981902.648 7874489.722 6314090.266 6313700.091 2059501.651 2022366.631 1754799.434 1931600.446 2003425.957 2295009.647 1791292.668 1587674.833 1836824.07 1578416.948 2034841.6 1773591.623 1949698.399 1946008.216 1529590.499 1822855.025 1578321.974 1405354.316 1471477.46 1636993.874 1945999.711 1819930.308 1580441.535 2376173.133 1817218.574 1341151.925 1349040.476 1476427.473 1525844.323 1908049.257 1034697.995 2279252.035 2030822.195 2289905.832 1712244.844 1309892.919 1735243.906 2824619.22 1802147.754 1517209.088 1399873.084 1897727.161 6146577.617 6008677.512 7282273.896 6603791.295 5763490.971 5872072.1 1717677.374 1831912.281 2280093.999 1445482.574 1452584.119 1993480.771 1833056.73 2421031.894 3304011.376 3765072.228 1482051.736 1382403.413 4085363.696 1881992.755 1113073.284 1493528.511 1262081.568 1351313.488 1923882.577 1244920.86 1574550.977 1676422.568 1134656.05 1203194.937 1755245.534 1841217.228 1528277.41 1273439.145 4423784.36 2791606.047 1276848.014 1563018.504 2938136.702 905095.3548 2222635.978 1391909.508 1794173.482 1814432.646 2228562.21 2351876.438 1095624.868 1258442.816 5882213.921 5610587.089 6398094.459 6178157.897 5724181.831 5790203.616 1573986.659 1466318.99 1887920.052 1464588.837 1599546.216 1312518.499 2241184.962 1592902.661 2233837.886 1693842.642 1563956.776 1921143.632 2459856.221 3289509.044 2213979.747 2268445.662 3496540.662 1459468.005 1655741.197 1618359.591 1466860.048 871810.3249 1386174.572 1434431.736 1344224.796 1095648.108 2335095.902 1643568.476 1597593.403 1375165.562 2274289.416 2374996.401 3061129.201 2035883.86 1219679.522 2661355.774 2605437.487 1656365.299 1770381.335 5995913.414 6237301.136 6980414.393 1451628.101 - - - - - 100.917 58.5 4 100.9568_115.8 1322899.186 1276375.118 833771.1705 441457.8239 2264386.496 2764029.989 3733400.734 4810041.275 4423301.225 4579295.299 4214818.152 3601272.138 3111984.718 5482279.951 3672848.742 2781542.316 2959751.739 3716532.85 2319051.926 4718776.338 3161600.595 1730098.788 4731213.308 4250939.338 3869685.151 3200494.248 4716813.369 3067349.941 2527268.65 2633174.498 1997218.651 3499227.613 4338990.593 2447347.775 2259372.129 2616479.133 2848870.335 4663952.676 4578610.766 5125876.673 5328094.026 2596283.692 3289220.867 1480933.746 3187085.71 2628232.636 789847.9031 1278215.788 0 525949.7048 0 542785.6687 3579125.858 5136949.699 5263940.331 2981223.869 3979423.574 3873890.321 3876355.74 3894540.233 4649847.73 4477953.278 6737699.655 3194739.618 3313535.129 4087425 3056945.953 3841718.709 4813837.9 3647633.758 3423377.618 3255512.921 3491460.79 1975646.491 3807724.277 2871092.262 2278447.746 2111343.361 2653944.295 2451668.011 1752215.713 2342357.981 2119689.924 3425397.314 4366010.209 2265279.107 3617180.334 2247523.128 2077038.472 2716617.173 3600103.094 2829033.845 2169729.376 2993180.621 1114737.592 182020.5453 1738156.315 1148737.289 723584.4866 1350852.265 4581652.657 3119466.351 3235775.597 4061047.396 4670558.12 5047531.961 3306246.989 4492198.142 3292503.461 2233262.467 1972596.207 2472175.358 1564147.043 2461540.167 1122337.79 1825874.768 2928403.769 3686649.495 3256543.004 3559369.742 2725244.815 5974626.118 2564746.539 3248068.494 3718792.12 2660613.146 4536117.365 2307610.538 2631302.945 1277396.614 1392121.99 3515142.961 2405844.901 4160097.288 2825665.396 4119068.781 4613089.119 5100063.374 2404488.091 2027473.723 3492116.055 3973210.615 1568704.347 1072030.346 208638.7985 1213804.804 579909.0917 231920.3313 3575424.476 3759508.267 4406725.318 4616101.78 4563800.868 4380163.14 3892130.099 2891391.701 3867145.39 3314325.36 2226798.863 2469564.339 2700133.973 2450612.56 2043575.442 2502214.837 3145904 2689673.643 4018730.078 3691079.659 4999721.317 2478210.137 2370332.997 1609205.137 2281536.876 3952637.393 2551397.738 2296041.316 3450673.001 4039991.194 3811602.395 4504263.983 4407619.66 2408490.603 2422678.22 3506860.719 2204798.494 3009232.889 3349563.615 607987.442 1297806.115 870317.6635 3589476.945 - - - - - 100.9568 115.8 4 100.9568_285.9 1591354.249 1574100.651 1738252.374 953416.8863 5072657.106 4861062.047 5657381.075 5889835.561 2975504.12 1756486.594 4739772.974 6156078.278 5504507.288 2811017.666 4507635.671 3527079.2 3126701.108 2346370.875 4303534.615 5765754.963 3212339.711 4988992.056 5468057.705 6630291.893 5621962.927 4927851.708 5619957.157 3238103.556 4614618.773 2982833.115 3526144.676 6059664.622 490620.0236 4520028.854 3007371.182 3802094.081 6064719.12 4964229.787 6097176.807 4692487.05 4110331.451 4999184.603 4052574.3 3151203.554 4634371.857 3137622.048 1333473.008 1604740.364 586523.2009 338854.8495 865913.1738 555246.3379 6145717.922 3294935.27 5703480.321 3024504.638 4348993.279 4195709.724 5098844.506 4531186.808 4671341.239 4290027.522 8728510.496 5226845.819 2202226.3 2664371.818 5119753.971 6263643.32 3469746.343 5164999.533 4355840.066 6257369.977 4288501.097 4355480.314 4476958.616 4385860.952 5033634.906 2360388.802 2911781.424 2825981.817 4213812.409 5402889.04 3929904.235 4084175.308 3903989.55 6528918.535 5927862.246 4724729.772 4409797.365 4793028.197 4749323.45 4398500.454 4545567.867 4897126.554 1534717.109 272179.6221 1577599.824 847575.805 742862.9662 434583.2745 3422727.989 3912058.913 3363007.913 5430110.47 4224353.222 5454658.879 7106573.536 6913523.171 5466532.87 3186659.41 4701317.557 2966386.189 2988391.88 3984298.104 2736247.845 2950162.365 3469186.758 3909408.385 5788257.595 3251022.936 4509714.479 3813476.33 4380486.51 5915008.017 4286055.126 6309871.158 5158702.097 5203834.562 3091659.512 2659786.043 2849575.767 3581464.313 5365601.696 4506916.622 7040380.016 4326380.174 5106590.763 6027653.027 4535572.205 6032305.49 4344113.335 3297232.807 1795793.327 817094.9073 591847.0064 97784.27933 101159.6654 556140.1901 4882073.605 4853801.731 8245161.38 5013217.17 3927535.501 6686482.519 6731082.593 4242765.88 5872931.473 5656919.161 4419122.22 4655049.951 4442978.578 3891776.198 3598535.744 3392026.044 3678017.243 4891112.707 4296103.575 5042692.31 4730059.711 4750416.505 3257065.275 2854006.02 2992135.875 2468208.403 4535345.821 5002423.195 3752947.758 5228902.324 6968294.605 4481695.135 5368770.673 4325539.979 5644554.477 3480077.822 1431213.839 3413293.477 4085476.298 1005300.282 0 1398492.582 4361685.097 - - - - - 100.9568 285.9 4 100.9569_14.3 238894.6403 391130.8293 313952.2719 327431.481 361915.9747 408015.6279 356702.3504 533749.1559 356723.5681 464621.7426 501262.5251 468107.9596 440395.6042 352591.2001 263710.9149 273333.8695 312267.0171 336911.0036 381259.4856 353571.177 389298.4648 441180.9437 330654.315 365548.4527 455115.9099 388601.6741 350481.3075 221966.5575 239356.3384 313294.5218 306661.2889 359888.6899 386125.1389 253107.4175 388978.5012 399520.6086 400924.6575 418389.6907 393657.7213 508094.3561 423883.6721 322693.1341 375710.6209 248148.4062 282393.5637 411938.6475 311656.7948 293191.6985 281159.5397 453923.5041 228961.3831 402017.8207 516044.4346 362022.1626 401033.4556 391744.9539 260469.6949 377404.2057 512473.3937 434661.965 470830.2264 396371.0907 544142.8336 433164.198 263879.9527 304085.3879 287369.8112 378608.0087 371500.7747 378244.0041 337365.764 317284.4381 404722.151 374651.2264 324950.2726 296448.8808 327218.4874 206490.3926 401499.2435 310069.5554 405951.1412 204965.3683 289776.7273 352234.4053 381011.4745 377010.1836 348901.7788 318244.3063 279457.6267 342366.9464 353723.8916 425688.819 364252.0792 308641.139 220802.1584 385302.244 333274.4207 288264.4342 308048.6212 325015.0693 363792.061 346004.7819 282973.0196 291297.6318 367936.847 446033.2049 366289.2209 570781.9834 418900.6801 310898.0451 307977.7956 428843.8426 423758.9405 339472.0563 326854.2972 223699.485 355514.4174 428093.0917 304682.1707 353014.2752 480496.1746 484980.5506 342899.6404 419696.5357 291196.9849 450309.2046 417767.4712 338267.2763 348492.2499 298268.7302 321878.9883 372139.4118 415606.1735 360596.7101 338700.4305 338028.3332 402664.4807 323484.1191 272295.1352 274045.6447 453911.616 457579.2615 304870.4175 308368.4545 267793.2393 226297.3392 273175.828 202159.0331 417364.7836 424879.9209 325737.7513 472263.2379 354554.848 427211.7975 430118.677 442591.5136 393083.9798 324330.3189 318689.8485 485842.0421 309020.4195 426426.6286 458385.1172 435956.4242 439437.9486 423654.728 425330.6859 440277.5387 391804.3657 284166.0451 339907.8489 388149.9109 218004.1936 269744.7865 408029.0424 345580.0053 397082.1475 251077.9586 376158.6302 391375.7988 358452.05 283083.3497 341420.7223 252672.2848 286534.7992 364110.0641 363339.5746 316016.4073 236739.764 387999.1785 331151.228 - - - - - 100.9569 14.3 4 100.9811_124.4 0 1379544.862 1762182.099 2028343.053 9661293.302 11550680.93 3592830.172 8054357.831 8893990.528 14729937.23 12475076.48 9923663.775 11688723 0 5732424.446 11178933.54 8149906.257 3636542.751 9097105.091 6076715.544 10599065.01 17187578.48 3197839.113 6339366.135 1326809.838 7597641.703 6597871.103 8610424.819 10349525.7 5814697.696 5678724.501 7063068.471 12578446.98 8969490.614 12707918.8 10858818.95 5522448.484 1238850.081 6552506.598 5712921.872 3249988.579 5727153.948 5832662.688 4257753.319 4197300.498 12058900.73 3441578.665 4289688.513 5123415.923 1834527.753 312490.1358 0 3809132.961 3881268.228 7119319.084 3302764.117 3599846.616 5167241.591 5554562.86 7745677.799 2825458.839 5243904.999 9644272.224 6144625.562 5108200.411 4151681.81 5483101.804 7880416.107 8494455.677 8128548.208 6417786.088 10118963.53 3303451.12 3503152.473 8453867.098 14193000.02 8423586.754 4446286.516 7525296.55 7712550.845 4079343.48 4365268.183 9606452.174 15401492.39 10609630.99 19107727.76 13045372.13 11490996.09 9551304.897 17410707.02 8444786.566 14482505.77 14434692.21 12101925.76 754390.7991 961220.6701 1585769.941 1066026.709 383937.5686 408692.8093 1967904.624 1459991.019 12132367.1 4900384.287 11169024.99 6596114.178 7377815.481 10719311.83 11349142.5 7528851.552 8625291.43 3581126.409 8589156.948 7709424.854 3708856.672 6573576.644 5932292.87 7882935.646 10856760.58 8961451.427 2098218.108 1905492.239 9723688.61 7863785.907 14986757.82 15755462.05 8425963.89 5072915.008 15371960.35 13027793.91 12550057.02 9512854.309 16062709.16 8270700.414 13761023.19 7657316.315 9302140.583 8716311.162 11135482.88 9820212.522 7101539.885 6868666.45 541762.3292 91342.4464 96728.10326 1349914.994 923550.3322 1648974.634 1919266.498 3076169.638 11205412.74 4199004.963 4573232.262 4621113.121 10292391.81 12276600.61 6737562.872 7514845.037 5215672.53 9996371.96 14100933.06 16226169.67 13317788.19 10664691.95 8672162.208 10883560.57 8910104.427 1871737.621 1838454.433 11806149.05 11298412.19 5740565.271 3095388.204 9486999.575 13032037.31 15840729.71 10276111.78 7676245.795 15849744.74 9065054.152 10277012.61 10993375.91 6705590.028 5739836.065 9268313.997 6387837.821 6867656.676 2167134.728 2169054.836 1286307.186 1417310.558 - - - - - 100.9811 124.4 4 101.0109_286.5 1526956.628 0 1095459.865 856141.5476 2212264.696 3449050.122 1465388.567 0 3580023.966 2360980.93 3552253.678 1014041.761 3279580.525 2154153.452 0 2553971.587 2539249.169 2375436.949 3564884.365 3297883.128 0 0 2017985.798 0 4444878.684 2487895.375 4422083.298 0 2021205.569 2977878.196 4508381.598 3375535.648 2832674.439 2369867.218 2218952.776 2511606.957 3873199.868 2590176.088 4272753.405 3481999.821 1713628.202 2980110.879 3263056.037 3084760.382 3862000.313 2311269.976 206351.7679 0 0 560260.4403 406132.0769 2191704.163 3750528.656 1625065.847 1847836.115 2487976.884 2248385.924 0 5028957.413 2158145.136 3041456.656 3116240.695 2779485.831 2429362.967 2232606.21 2724488.326 3933833.235 4993491.087 2179341.017 0 2263338.755 3566493.968 3174794.626 0 3410574.798 0 4527544.599 0 0 0 723331.5696 3939379.814 0 0 4578152.332 3891604.032 0 1732336.947 2897123.129 3147448.988 0 815983.5754 1542630.902 2173973.568 1206184.751 834717.698 716990.42 408045.5526 275974.8947 0 0 2346161.584 0 3289325.06 0 3223983.395 2567802.986 1958791.51 0 3184238.619 0 2682472.02 0 3261851.033 2366967.265 2659680.901 2089021.248 1988780.87 2170652.004 3420208.816 0 2251227.365 2545454.033 4027842.107 2756245.594 0 0 0 0 0 2819536.948 2241107.316 6905349.584 4316863.706 3952805.68 0 0 0 0 3057992.589 2864809.406 967870.4843 1663172.241 620858.4159 678292.7938 0 0 0 1614989.354 0 2626685.068 0 4959257.889 0 2154779.896 0 3691117.694 242808.6951 0 1965760.704 1788554.634 0 0 2722981.027 0 2044622.752 1894524.11 3784322.586 1940389.956 0 3277542.951 0 3126096.799 0 3338150.296 0 3329787.056 0 2883081.17 4017394.817 0 0 3869795.305 3748567.332 3032925.108 0 3015924.715 1111295.806 0 0 4004764.462 C07520 Sevoflurane M+2H Unique InChIKey=DFEYYRMXOJXZRJ-UHFFFAOYSA-N 101.0109 286.5 4 101.0252_123.4 0 3311928.758 3072468.005 3381257.676 16780975.16 17763679.02 5832700.588 9924617.84 12050395.82 16829269.59 16941477.98 14673069.6 15127726.8 16822122.52 13602801.06 32743371.4 25576612.43 11192299.11 12918517.3 9324896.297 13452033.49 21016834.82 8022778.541 7728171.397 15798476.48 16141536.2 9108731.684 19010037.76 24428116.54 28412250.36 15902529.19 13580194.79 16522809.31 11452356.93 13967145.3 14541355.84 11700292.84 11958540.81 7430421.677 9059506.863 10002343.69 21832724.75 33184558.13 29695394.36 28411578.64 17670847.8 3751202.305 3526553.032 4033092.207 3829694.451 3308062.316 3035094.242 6893497.349 7095654.111 18960228.8 13387009.23 19138994.27 17254934.13 12948274.36 14546299.48 6332628.027 9520557.323 16601298.86 7697433.984 11598932.73 7633527.587 8846774.526 10134263.31 12966180.74 10761696.99 9365794.216 13598873.72 5755380.831 5565757.924 12168834.88 19888852.4 16314655.82 12427410.64 20437546.13 32366531.45 23167446.93 25676079.37 37650645.4 26432984.22 14842086.91 20492485.46 16038188.39 12495232.38 10678582.15 20007483.06 9738748.961 13720213.4 16368047.5 20662032.44 4311653.16 3117988.183 2623949.066 3066945.501 3160185.632 3150234.541 5124359.901 5195048.008 15498239.86 8098407.415 13266465.62 9908963.575 11119748.11 10814875.85 13370805.44 18421409.84 22430650.92 17355931.83 25218277.56 25988723.34 13486451.63 21800796.17 14657776.41 12757023.23 13063985.3 11849322.47 4936083.1 4542970.746 11094290.55 10197569.35 15030528.89 17807424.96 11487143.53 13032098.26 31460751.85 34189340.37 33456458.15 18903884.37 16352192.78 11618124.72 14700668.84 11166218.85 9176251.478 11460042.78 11915179.32 12138595.99 11816495.89 14393139.35 4350966.649 4388674.489 4916352.722 4211446.043 3232071.199 3070085.863 3907446.234 3911358.961 13778099.84 5059751.666 6214106.328 5294635.998 11272342.93 17365934.24 17428241.38 29154009.53 21979072.53 20076674.95 18241137.11 20075791.65 18312401.03 16015970.55 9919578.233 15101135.51 11214920.25 3867225.329 3594929.949 26291204.69 32816627.95 28430895.77 10771470.11 19751879.05 20171595.58 18442879.21 15598108.68 12437500.94 11133447.1 13188897.08 15233567.93 11945341.49 12465456.08 15175475.39 21575849.44 20059537.02 13271290.83 3340620.42 2919054.238 2870623.722 2301178.015 - - - - - 101.0252 123.4 4 101.0293_172.8 0 805199.5113 937140.9138 235178.0826 2078443.255 1672395.275 779861.3289 1478009.42 1415435.359 1601530.276 1758429.272 1628400.271 1516069.604 1364916.963 1226200.882 0 2375145.512 1928588.217 1651685.77 1011152.181 1262274.254 1479821.185 1349822.376 1374240.8 0 1263731.962 1296317.205 1676958.386 0 0 0 516100.2029 0 1305595.907 1246229.26 991357.8602 735199.3783 1235182.097 1608502.569 1432348.421 1106614.92 0 0 0 0 0 2355743.369 1133038.759 1123541.096 1157415.035 1089676.366 1144603.31 1400436.533 1519395.46 1742891.841 1423666.671 1034524.144 630760.3386 440324.0886 467512.3314 1868977.421 1376092.824 1177391.042 1320851.523 1703734.045 1061439.821 1395894.337 2011239.748 1225942.594 1033039.771 2041618.518 1392569.609 1393668.86 1620822.308 2100414.654 533404.1511 1732334.231 1853866.626 986885.8598 1363576.808 1938717.121 1429237.855 1031123.99 2225006.038 1078111.747 1217917.158 1174686.703 1040623.308 872155.4377 1141916.954 665968.3555 1570550.117 977878.7241 1071145.603 847422.7782 1853428.724 1634118.223 1624581.163 1443390.389 1932336.486 904239.2335 1607303.112 2010076.144 920581.0842 765057.469 2100255.497 1539327.77 1408353.294 1434029.048 1311417.234 1356020.132 1731542.698 0 1256564.232 1533547.924 1388335.734 1570725.518 1856703.608 595497.4622 1160121.726 968087.625 935148.3859 1958952.737 844163.4115 1573424.036 1814194.102 1544405.796 1433282.27 1083030.498 0 1285906.109 1149933.276 1656163.705 1441180.467 1725683.843 683269.5377 1093406.221 543151.9035 1266963.261 1371352.56 759730.5163 360967.0783 1333145.541 639263.8303 1649357.741 2082102.651 1542144.946 1004704.738 1531655.44 1035190.927 1904543.645 2175334.95 1045333.664 2125678.934 750908.8409 1340087.899 1952634.95 1053117.886 1930073.132 1397820.067 1468344.675 1293391.797 1088981.59 1158907.015 1635949.655 1087170.189 633969.9034 737464.5911 952396.4326 603357.0458 1381701.369 1405629.586 1375883.468 1178936.011 1474946.594 1447763.026 1817004.794 1623896.916 1798196.878 801217.7737 1287403.28 1856151.731 657015.8698 728785.3779 888707.1383 720140.3246 1104072.904 1810585.308 1496033.072 1420445.404 1575611.73 - - - - - 101.0293 172.8 4 101.06_207.1 4124787.994 2520773.904 2337754.705 1228836.23 2661730.363 0 1561962.646 2354619.306 2405259.098 2736143.697 3130361.01 2699151.234 3001985.38 3008506.291 1857472.694 2086324.408 3071628.385 1303946.118 2589716.614 2432700.301 0 3171449.23 1663014.307 1899272.122 2736408.101 0 4058085.697 0 0 4216640.414 801689.3183 2414739.58 0 4902018.682 5800649.957 0 0 0 1652762.597 1783417.77 0 0 0 1685443.227 2121330.884 0 0 0 4040364.28 1925254.15 0 0 3238754.423 0 4137087.399 158566.3878 2595183.376 3680385.747 1558074.012 0 4238380.22 0 2690244.937 4046116.667 0 2911824.675 1865228.191 719028.3551 0 1726908.345 2322185.684 0 3812610.376 0 0 0 3933364.503 5646285.794 4211264.364 3712905.279 3260566.052 1794400.133 2877309.29 4536363.019 2138110.518 2908323.807 0 3989808.689 2938125.746 3980481.244 1919698.349 3209391.138 0 5174530.554 0 3402612.904 0 1285096.716 2862442.469 4125480.946 0 4141312.11 1932507.568 1700744.315 5329595.448 0 2828455.249 2653362.252 2673885.937 5487165.164 4242732.185 3497632.303 5081669.153 1284145.407 3593378.997 5132011.011 2516737.065 6073039.753 3202478.623 3451098.065 3894260.867 0 2647529.526 4336536.703 3436072.527 2995673.414 0 3521443.311 2082934.522 7233334.616 2131342.941 6110457.596 3319639.306 3961773.792 1885169.292 4932425.616 3592988.497 3115852.613 2708063.165 2756731.812 2106302.285 2977048.217 2412233.338 1851650.895 1321306.04 1086686.786 2778535.4 338139.7739 0 4381744.476 1554556.214 6180295.035 5572677.767 2248360.085 5798045.712 2185326.626 4647730.316 2295799.369 2919506.687 3497327.302 2073942.955 1706867.088 1606953.298 1423880.27 3448664.383 2250487.096 5834437.91 3587648.395 4198577.221 2739563.937 2675668.646 2542935.56 4809227.141 2366787.59 1665436.08 1842432.663 2255363.131 4256456.682 1071425.9 2632421.446 2310777.194 1572233.212 1735808.329 2643518.006 2652179.002 2301250.211 2146130.264 1898982.365 1528175.543 3920044.209 3412595.466 C02240 5-Valerolactone;delta-Valerolactone;gamma-Valerolactone M+H Unique NA 101.06 207.1 1 101.0601_21.1 2343558.096 1122851.929 1422772.568 697579.253 2538110.593 2707494.274 1432846.543 1586435.839 505393.6859 1575232.797 2146653.93 3677796.295 3478684.7 952139.6802 1458686.35 1084746.348 1363575.193 1215486.991 1690233.207 638031.1218 1984662.967 2504352.548 1742761.776 2994554.822 2238227.737 2634250.883 2191132.819 2517814.709 0 1094040.29 2577482.22 1663685.733 2177488.757 3369629.553 1206205.602 1677686.459 0 1499066.803 1970948.507 1337543.885 1253043.053 1615347.044 1672703.5 996326.2726 2244024.944 2743997.082 498820.8766 436143.7505 935274.3187 623923.073 1603339.017 1428027.273 2092518.861 2200907.5 3486575.37 770185.3473 1992808.95 510758.7535 1821095.794 1711933.711 2660523.031 1521197.339 2352134.389 1586013.248 1821755.092 2714883.061 2136646.188 1617783.16 1586651.292 1494620.336 1452472.085 3386153.417 2142518.863 2070786.422 493086.4105 1624448.174 2844139.179 2100022.66 2119757.131 1956960.836 1866649.566 1360432.077 1150405.621 901844.6565 1691130.98 1058795.632 907967.8648 2146040.303 2429325.622 1141190.009 1859227.245 741491.8986 3136550.17 2026163.933 1467519.634 995195.7833 884270.7163 1167451.662 1148389.661 593928.7086 1952770.518 1824873.775 1612682.897 1873402.71 2223545.615 1356940.449 2698630.381 1595753.835 1497859.928 2106000.864 2042248.076 1794146.121 1479257.271 1473016.901 1257702.029 1255785.431 1447604.455 1899334.299 992369.3539 1615627.877 1766169.196 1342000.354 1240759.256 1816523.318 2422568.641 511391.5823 1469196.654 1332842.808 3112351.25 3907238.242 2048878.088 1931645.66 1609567.282 2494069.331 2813695.21 1575560.996 2709222.709 961289.7647 1617839.277 2284058.622 2548320.257 2297383.778 1292587.772 555891.9291 685904.8523 732284.9691 582133.6712 653918.9641 1299619.733 2057844.569 1356026.525 2310681.414 1952749.269 845323.9767 2027468.899 1361577.757 768180.9306 1771089.151 3095709.28 2357319.804 2750146.961 2953830.384 1645669.87 1357426.89 1181165.31 3573531.574 2195272.836 1269508.063 1212528.267 3094775.436 1622369.56 0 1640500.774 378794.8146 2940165.873 1974891.916 2385231.072 1170536.197 1120941.569 1528946.515 2496129.55 2173621.622 1794582.337 1654937.595 2321420.628 1780771.561 2106942.539 913093.6169 728372.3848 1470856.875 1455335.926 C02240;C02240;C02240;C02240;C02240;C02240 5-Valerolactone;delta-Valerolactone;gamma-Valerolactone;Glutaral;15-Pentanedial;Glutaraldehyde;Methyl methacrylate;MMA;Methyl 2-methylpropenoate;Tiglic acid;(E)-23-Dimethylacrylic acid;Ethyl acrylate;Pentane-24-dione;Acetylacetone;24-Dioxopentane M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;NA 101.0601 21.1 1;1;1;1;1;1 101.0653_96.1 0 0 0 0 2294410.273 480576.9471 0 216934.8352 445151.0772 294555.6313 381464.0551 486395.3994 432390.844 2429002.815 0 101826.0354 546229.9313 0 0 1116434.278 0 412955.8057 329186.4733 260084.0692 398590.5627 149730.4833 1017743.252 0 0 329585.4278 201832.4593 328847.3345 1224697.469 293337.9146 0 479033.3993 454938.0841 3291114.404 0 381824.3215 1536705.406 360773.8467 4207056.727 353977.0779 478843.2511 207482.3026 0 0 0 0 0 0 0 0 0 0 0 513065.7292 0 526829.9143 0 0 542364.2927 0 1712657.606 199595.2228 234140.3664 483855.7809 512147.9294 0 457482.6899 528703.9609 0 0 516549.149 347147.9057 1584834.456 0 0 369364.9926 5185125.922 1011626.582 2614334.454 486889.7952 0 764379.9675 318842.3947 452937.5292 464409.6761 374226.636 227786.5656 612505.7716 378828.5292 0 0 0 0 0 0 0 0 0 109365.8825 4779555.341 380537.6967 0 264333.2548 0 0 1225505.596 4684553.234 0 384040.7979 0 0 0 1907746.606 0 0 244736.929 0 0 0 125878.5528 414249.1802 1220022.128 0 307886.1493 537536.1991 470950.5901 381108.5111 246855.7823 283432.38 0 1836496.33 0 236494.9332 69246.00258 0 700897.7025 0 0 0 0 0 0 0 0 0 0 0 0 0 96250.91774 322522.2354 1115306.05 4851647.19 0 0 223872.6158 2352923.554 449336.5942 0 0 0 565588.1288 0 0 0 381551.5607 1584605.264 313554.0695 132062.908 302806.3663 301280.3481 1211557.962 309144.7554 145815.2532 0 1279043.103 1589741.632 155759.2943 0 0 293607.9699 0 0 0 0 0 0 - - - - - 101.0653 96.1 4 101.0709_79.1 10744766.8 4322392.347 4997134.276 4363432.463 14698899.81 12846546.62 5809110.797 9535552.5 21550987.05 16488336.39 18470389.1 43280292.3 82531839.6 13863951.5 12942257.96 29357860.63 23429097.86 6146856.054 12235422.14 17895269.3 17839595.02 17588642.16 32335142.47 21618600.11 14358362.79 15897436.71 35759997.82 17848728.69 25284417.81 20904900.69 22728002.47 14856528.86 23620495.33 22099003.03 17291996.34 33339929.69 34783473.79 41942121.13 17438700.93 22375019.21 27935821.7 30746191.65 13944580.54 20489281.98 14046969.51 15523536.71 4477651.075 4354540.809 3772375.002 9951236.341 10997757.95 10736315.4 10448937.65 11382695.55 18506146.32 12049458.75 17812791.43 15153543.16 14791271.4 39494484.79 17338626.62 21999253.27 31489871.15 18277124.14 21197592.28 15479481.17 12333318 26256093.1 22256244 28536862.47 17582061.71 13570080.38 10395990.03 10274676.48 21709918.22 19159296.69 16250777.04 17833777.12 14814898.56 19395088.78 19452452.93 14800266.92 21550115.6 38042484.04 17622616.68 99203599.62 21283658.13 16694609.88 15291066.29 22813222.94 13199559.33 19973201.26 15799427.75 14968238.83 9664361.448 9966976.825 9290538.194 5902418.286 7021130.123 6609832.499 6106976.031 6239311.369 19823212.3 12661322.5 62495870.72 13499063.49 23332842.25 11597630.19 14818465.92 25767014.74 39920817.34 15615968.38 17374755.95 18135440.24 18487762.47 15334558.14 14639937.48 20174787.44 21044548.57 20139949.32 6110054.187 5926725.258 24947637.42 23951821.2 46406139.97 20289957.56 23798948.51 15622766.16 46763029.97 55848951.44 17861145 21087137.17 30866843.13 12042066.83 49808897.41 12527498.61 14682520.45 20081974.87 15838252.89 11928921.47 12215425.11 12120026.23 5669336.817 6037457.88 5622125.876 3080545.954 4294263.186 4587560.956 2894962.504 2798758.056 10493797.93 11058131.97 10763701.49 9069620.831 20568280.91 19379535.72 20154005.94 45355998.3 22269323.26 37874313.32 18447388.9 33715866.5 17156096.19 21169027.89 24146011.53 25563415.65 14529277.17 3421527.899 3238575.022 20961450.36 27517111.99 44183109.76 12365467.5 23588581.21 45477663.5 36298638.52 22369014.69 21039310.18 34761641.03 23694769.74 54868750.73 30432006.13 19897156.66 20921592.74 33233434.4 10744341.37 10252554.38 4177386.499 4129803.874 3361607.769 19469773.67 C08305;C19285 Gyromitrin;Acetaldehyde methylformylhydrazone;N-Nitrosopyrrolidine M+H;M+H Multiple InChIKey=IMAGWKUTFZRWSB-HYXAFXHYSA-N;InChIKey=WNYADZVDBIBLJJ-UHFFFAOYSA-N 101.0709 79.1 3;3 101.0721_27.6 0 0 0 692053.4236 462329.3297 0 936391.6572 1239865.149 0 196844.5227 0 0 1971646.073 0 0 1718537.684 0 252854.7706 0 0 0 17890818.08 1077681.291 2384653.354 0 0 1082189.7 884927.1948 0 0 0 0 0 1882843.07 0 0 0 0 944565.2957 0 0 0 1130207.04 0 0 0 2874555.937 0 0 0 0 0 0 0 4068018.258 3562702.539 0 0 0 6041430.407 0 1188985.836 0 9815888.332 0 0 0 0 2716446.012 0 0 11537610.73 0 1897549.691 2227124.928 0 0 0 0 4865379.118 1789467.363 0 0 0 0 0 0 0 0 0 1602413.63 0 0 0 0 0 0 0 527106.9862 512058.3704 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14498229.51 0 0 1664526.924 0 0 506196.9376 1233003.395 0 0 0 0 0 0 0 0 3472545.708 0 0 0 0 0 0 0 0 0 0 0 0 0 532448.4543 203681.3549 0 171430.6417 0 0 0 0 0 0 0 0 0 13539628.82 0 0 0 0 0 0 0 1030638.929 5156647.32 1038500.715 1343424.185 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164596.4755 0 C03283;C07450;C07912;C08291 L-24-Diaminobutanoate;alphagamma-Diaminobutyrate;L-24-Diaminobutyrate;Dexmedetomidine;Tetrahydrozoline;Tetryzoline;2-Tetralin-1-yl-45-dihydro-1H-imidazole;3-Methylamino-L-alanine M+H-H2O;M+2H;M+2H;M+H-H2O Multiple InChIKey=OGNSCSPNOLGXSM-VKHMYHEASA-N;InChIKey=CUHVIMMYOGQXCV-NSHDSACASA-N;NA;NA 101.0721 27.6 4;4;4;4 101.0791_29.8 13426767.69 6053877.527 11495694.78 12575821.43 8575810.463 8472572.654 14023336.76 8960151.671 3437440.235 5307411.602 13086709.15 4714309.538 34976812.85 1718658.198 4467188.591 26288111.64 8594407.161 6327870.947 2920989.725 3082340.443 7627171.855 296971647.2 14593758.8 8522131.222 8167574.612 8743788.956 16961437.72 14532919.63 3381802.926 1714230.155 5375566.193 2951617.899 1903887.583 34161072.67 1718242.822 1602466.806 5361988.873 9955784.592 11894645.44 8198150.583 3700766.436 4211891.775 22334150.6 2396959.856 7823970.539 7930641.155 11590493.68 11487597.89 6211442.617 0 10660774.9 9140941.899 2540386.112 2175586.609 68239359.95 57532600.4 8749908.875 0 0 105437507.2 17051998.35 12376487.79 0 139418250.5 0 0 7595684.217 0 47991949.28 0 0 175852059.4 0 3195693.4 42844126.51 12543313.71 0 0 461873.8679 92544074.25 20850517.14 0 0 28039800.16 0 0 0 14453813.82 0 0 24393287.26 0 1402527.257 1755275.619 6097435.341 6591777.77 0 5018475.757 11903359.84 12073815.31 7808286.619 7812705.607 6185268.961 11982052.23 8648352.049 5344868.848 2257706.491 3048460.673 8329373.752 16573891.64 9955886.98 3921264.15 6517782.603 3814082.056 289634133 2340749.407 7898163.934 28943871.42 20970235.23 11789835.81 7981779.25 8380159.619 2081959.012 1408507.327 17921652.05 2372722.514 3026950.993 13266517.37 9185773.278 6775254.773 64950352.78 3347545.357 21917344.09 24390773.13 12592095.7 3084721.745 1883677.648 8743128.307 4869546.999 1797886.376 8870024.335 8696360.713 10897469.93 10954168.52 4865523.861 4677130.769 14499291.24 14489575.99 7330018.24 7846301.676 4433919.116 5197648.035 0 6734691.038 3328091.811 2434166.868 0 268300224.2 1537092.747 22384368.23 2830894.794 11703050.73 9361506.005 0 0 24584810.91 92866429.53 8132696.968 7471863.067 0 4316623.928 1661060.567 2925858.93 8576796.188 7906513.425 6869186.602 4387988.994 20893099.06 32928039.65 2347742.316 4282865.177 7475533.925 2217459.714 1749588.048 14414981.83 8237316.419 8608349.228 14626412.68 14744852.46 5886167.433 13687211.6 C11118;C18796 N-Methyl-2-pyrrolidinone;1-Methyl-2-pyrrolidinone;N-Methylpyrrolidone;(2R)-2-Hydroxy-2-methylbutanenitrile;2-Hydroxy-2-methylbutanenitrile M_[+2];M_[+2] Multiple InChIKey=HNJBEVLQSNELDL-UHFFFAOYSA-N;InChIKey=VMEHOTODTPXCKT-MLHKIVSYNA-N 101.0791 29.8 2;2 101.1073_19.1 733412.7101 985219.4364 1624121.27 1608706.439 679420.0986 484237.0593 0 0 0 0 122175.3916 1369211.156 67757.00878 0 132548.9212 72948.90552 0 0 0 60770.36046 110117.3578 119047.937 0 62040.77277 246814.3591 522390.1298 83895.61605 62640.32102 186595.6832 2094164.268 0 0 1025665.23 977733.5774 0 73254.16547 130459.7044 71844.12992 122909.0772 88221.28235 154651.8657 128928.2727 1202655.484 92006.15189 72851.75322 198254.667 2885073.527 1224279.038 1285920.137 1005997.685 3538393.556 1387521.055 82107.21645 732655.1212 113945.5843 81282.81862 0 0 0 123597.436 122152.4182 163366.1188 118381.2367 189066.9016 240073.8087 118972.4507 119900.0272 170174.3655 94967.40983 1087194.165 139881.6146 169374.7305 288262.3895 75407.82335 103384.2124 1422774.895 173009.7162 128823.9531 176928.4433 120089.876 123411.7143 90190.75183 138237.9778 133650.1369 130822.0087 115066.105 0 64510.34683 141449.4149 159927.1727 0 674294.6681 434793.1704 157200.6755 1979203.447 2025101.976 599422.5273 1390258.019 2228591.26 1989074.376 768215.9563 240619.908 693312.0694 0 62859.10677 66672.62555 56561.37701 82618.186 74683.35314 80458.25251 170109.0997 575251.2931 110042.6334 85815.34753 174134.3954 93496.23967 93741.74764 74960.48391 74705.58493 116894.6247 640286.1814 86195.58782 0 66571.43257 100786.1589 101137.2679 76164.64204 977173.3266 46077.17101 125713.7463 109963.2889 127876.5545 71167.6637 77454.27757 72583.98211 105466.3342 1368717.522 0 323807.4369 64170.01583 70881.33357 94328.20695 2130427.553 2501337.772 2155378.522 650387.4714 1077216.854 1953052.011 440114.9501 92938.85621 90844.22645 83391.65815 0 67854.00828 0 110779.0437 0 0 0 120308.2119 91515.7295 116795.5263 104323.0811 0 114038.6338 759929.6891 1296566.33 117201.2002 436319.4197 824254.3629 0 109066.4236 0 0 74802.18865 74840.05155 0 89325.31561 90794.08064 1593173.815 98505.71682 872936.2496 54901.85364 115586.618 112501.4677 155321.4787 321187.1278 1259157.784 2249799.566 1097999.53 1543779.52 C00565;C06181;C06748 Trimethylamine;(CH3)3N;NN-Dimethylmethanamine;Piperideine;1-Piperideine;Isopropylamine;2-Aminopropane;Monoisopropylamine;2-Propanamine M+ACN+H;M+NH4;M+ACN+H Multiple InChIKey=GETQZCLCWQTVFV-UHFFFAOYSA-N;NA;NA 101.1073 19.1 4;4;4 101.1073_97.8 2506372.023 2760774.69 1722332.375 1738313.714 885303.5878 901663.2107 180843.9437 118375.6833 253825.7686 311514.1049 517338.056 422449.2186 1330387.052 311304.8366 154931.5891 418617.0065 257785.521 860839.6546 1383793.394 255396.1706 411714.7103 404862.6741 304415.6613 280357.3662 1326997.172 1140737.473 252233.1278 288384.285 365059.8848 0 278242.1105 232694.0053 625853.5743 174136.4605 0 271668.8393 305250.2883 378330.9653 153602.8131 376199.8088 395827.887 314795.9036 252872.497 295834.7708 968315.0583 1483637.064 1490402.813 1489594.206 2067207.45 2712641.083 2979834.242 2101002.438 538425.1396 315771.6065 533710.7812 204520.6574 0 0 0 324968.4111 339021.0999 485005.0607 843690.5487 480642.1384 737818.4756 219236.0799 288950.6654 326114.8898 317349.204 526606.5381 214521.1269 328164.6366 249859.7861 278302.9231 274091.6357 1070187.283 253994.6613 463267.1589 296356.9891 484195.152 380033.2825 442577.6191 578252.7861 284368.9132 283547.7063 559048.0789 312185.8874 253782.3725 449135.382 596234.8998 0 382598.8854 775539.2891 855918.8618 1605320.478 1678394.817 2049437.062 1897073.311 1795157.882 1306983.578 159741.3888 177460.7906 296263.8373 0 428902.7759 299242.0801 288954.3911 330102.6768 430206.9535 475280.7397 2185091.55 284625.9664 777859.208 194888.1109 0 804597.319 186552.3659 307435.1807 390026.921 468894.4684 220431.3434 168899.0375 0 326350.0786 1724606.32 394605.7453 378963.0241 223507.1524 759755.716 1003924.688 773771.9203 207747.1046 1670802.818 172538.0141 836761.4759 344547.4318 264046.2661 1230019.5 437279.2765 391664.5531 706459.8064 649887.3974 1534216.149 1259452.726 1500650.248 1207769.18 1213893.278 1028169.887 165819.9335 211714.8495 456268.9546 180619.8919 0 198656.7714 1226380.499 486018.1801 0 0 0 370172.5542 640973.2367 459552.6058 528657.6132 410550.2131 1903010.317 865110.8043 0 202729.6256 150344.2597 977847.4881 846381.6016 365869.4682 0 366451.7232 506965.032 536524.2431 928220.9949 258408.9006 445876.7773 293678.6396 638351.4609 1021714.607 280269.5151 342926.4065 397632.9769 441588.6711 648396.988 1026951.645 920602.1816 1364406.849 3134228.262 C00565;C06181;C06748 Trimethylamine;(CH3)3N;NN-Dimethylmethanamine;Piperideine;1-Piperideine;Isopropylamine;2-Aminopropane;Monoisopropylamine;2-Propanamine M+ACN+H;M+NH4;M+ACN+H Multiple InChIKey=GETQZCLCWQTVFV-UHFFFAOYSA-N;NA;NA 101.1073 97.8 4;4;4 101.1154_160.7 5220853.884 3336520.562 5990479.58 4364499.775 5962801.576 6084347.833 5761209.461 2570012.015 5966103.832 3637789.869 3359057.978 144807.7829 0 0 7009172.327 6965775.065 5592261.958 4820811.636 6900284.128 5857024.239 3479211.902 6249954.704 6696410.103 6387533.029 5975908.051 5523374.114 5155324.088 5647523.478 5829105.66 5629283.993 6909013.824 6317553.571 5200007.584 4928154.32 6216911.178 8234692.102 5061716.082 3241114.696 0 0 5341314.008 4790327.358 4742151.5 0 5165540.927 1991770.785 2805842.305 2438014.633 0 6785388.918 13113851.84 7189539.46 4279273.588 1933789.406 5950157.073 6201736.464 5182491.666 4346538.4 8742682.616 8262105 5254684.113 6621701.613 4784683.187 3083601.851 3540043.69 5464452.18 3525552.439 5509005.804 5203534.405 5678193.515 5137519.377 2408523.594 4888394.207 2164224.073 5690853.555 5193566.802 3715488.79 6301492.657 5114655.965 3707468.494 4953362.667 2734597.617 4589430.078 3251692.002 3820629.479 0 2671410.127 5049247.953 5511425.779 3233017.869 0 5600720.815 2272743.621 0 0 3776245.955 4595931.139 3821800.412 2758143.027 2882274.26 1551704.17 1034110.676 3073897.216 6057511.868 3488279.248 3872315.291 3842605.652 4596772.94 3324627.227 3892420.16 5491505.734 5870539.125 4613511.073 2387087.82 2484311.059 3560657.807 5728227.677 3562540.155 4813802.772 2351988.507 8775696.111 6564104.997 3612003.03 4630865.931 2026370.89 2385300.699 3958092.592 4450764.677 7636539.864 2860524.949 2085092.371 6655724.462 11198962.29 8169998.842 4103585.148 3340362.256 3261703.52 2552819.078 6082967.483 4537023.905 2443680.841 3887374.399 3089129.728 2623439.148 0 2565419.268 2858034.748 4260126.302 6028196.415 5212706.702 4535089.821 5050513.529 1729564.376 3983900.956 7241402.035 2019260.073 4319808.619 7557400.464 4507269.946 1607994.912 5621471.461 8340251.844 6351030.013 6364750.067 6917037.821 6144023.823 4209590.155 6045614.71 0 5984127.376 2512044.007 4637420.738 801336.5515 3823688.891 4587954.129 3640860.468 2220204.742 3999425.546 8245548.668 1487605.486 1556817.105 3074538.326 1609326.343 3518961.274 6607034.197 2311575.652 4835866.127 3755562.046 4822877.381 3108418.441 0 - - - - - 101.1154 160.7 4 101.1154_25.5 0 0 275818.197 130410.2671 1213915.285 0 467503.0366 0 803829.1695 0 0 0 0 0 0 0 1300169.816 0 1242529.044 0 0 1199906.16 13960618.08 994289.9599 0 0 0 984617.5386 1032393.771 62227640.96 1206168.402 1171430.497 4064586.92 779069.9275 616588453.1 44412251.54 1201345.381 1095014.01 0 0 0 1625790.908 5655891.874 0 0 0 0 0 0 63251275.77 110008.5278 0 0 0 0 0 45365628.43 134234450.6 599983126.1 0 0 1613377.051 16473496.29 18562944.05 0 1894621.314 0 0 770340.2283 1403672.482 831772.8695 1196538.379 0 0 7204540.001 962982.5224 1340549.64 0 1071660.844 0 1498696.126 0 1151635.224 579155.7673 1112903.794 0 1223782.337 0 0 989629.9393 1274179.214 963676.9695 0 0 136267.8638 0 57166156.49 10070125.52 19538108.76 18664242.88 9094423.982 14147768.2 25694384.88 17289203.68 23137130.76 26818675.25 21786845.11 25164363.63 16852758.16 15268284.8 21961677.9 29604877.29 17013637.55 17108291.23 2514731.526 4404166.337 19645118.6 11166773.42 5499061.395 11456150.47 6033518.18 8134503.685 25500574.48 8580699.521 9722224.031 11156741.89 21255715.92 11129103.17 15700079.18 14057688.79 26457549.62 26600368.14 13179216.77 26438236.45 3632912.252 19109730.08 4080272.278 16829421.88 17211857.24 26877040.34 7520795.767 14753744.84 13790536.32 14084551.39 8219911.337 0 8143480.837 6850803.888 3456299.648 5097891.87 10510762.93 0 7104002.162 0 11545163.77 10351796.08 292934123.9 272825038.2 9491920.338 0 0 0 0 0 0 11756353.87 11488482.5 5691693.006 4649793.887 0 5666591.142 9965462.367 0 0 5607673.424 0 2618597.225 8839034.267 1854917.54 0 3143759.482 0 4143177.827 10351716.02 3980321.087 3226512.995 3760085.152 6184095.006 5477615.679 0 4031105.878 C00571 Cyclohexylamine;Cyclohexanamine M_[+2] Unique InChIKey=PAFZNILMFXTMIY-UHFFFAOYSA-N 101.1154 25.5 2 101.5087_192.9 379438.0295 1143437.845 1419068.083 1911866.439 2471287.618 2555363.806 1686698.738 2163090.147 2715640.713 1299974.572 1769949.121 2406817.269 2819025.27 1259363.49 1485764.349 4918878.143 1816820.214 2078777.403 2286029.59 2382341.424 1660762.574 1965726.564 1725532.956 2805870.023 2391280.109 1188125.862 2672403.905 1939633.124 1213784.195 1967310.711 2085396.09 2656723.275 1908798.632 2057895.706 2767655.656 1667555.758 3062016.256 1840767.156 1679199.306 1941825.452 2458899.393 3040888.325 2855677.836 1883446.88 1851614.788 2194929.355 1462925.313 4798777.923 4532809.128 1210163.497 1811337.514 1583164.521 4041543.233 1850174.668 1987535.641 1885801.358 4104466.736 3588537.291 2094932.714 1438823.842 3465562.633 4454889.337 1622198.582 2427441.387 1752307.096 1381385.224 3911917.485 4509557.664 2302090.088 2145415.871 3035064.018 2814922.429 1464109.323 1648683.032 1803862.265 854957.7985 2250411.074 1512430.11 1473997.745 1758467.886 1980568.877 3112300.938 0 975350.717 2281686.158 3586241.574 2444787.529 1378359.872 0 1055498.319 1647762.878 2275519.47 931263.9169 1749135.947 1094688.006 1621380.158 2965352.637 1259925.089 2419800.47 2691749.267 1617770.71 1640805.492 2464657.88 2732020.534 2439018.605 2017952.692 2349551.804 4023298.045 2056955.532 1879739.373 0 2367276.233 5001929.601 1590666.057 1238035.782 1022293.357 3043238.113 1703783.161 2025299.617 0 1038531.019 906893.0105 2504163.312 2178618.419 4091071.527 2538543.78 3026417.499 2151915.569 2898202.814 1032739.659 1726844.151 1591051.094 1038806.596 2403548.74 1345491.991 1355385.404 1667935.775 5511886.494 3675256.419 1733790.623 1550008.404 1765051.48 1568284.759 824448.8019 861076.2833 1739974.558 698887.6698 1351652.575 1310106.032 1676241.86 3404182.083 1280562.751 1152680.739 3380568.699 3476020.55 1445198.162 3565447.481 3939583.248 2435169.174 1071586.146 2598653.672 1346454.179 2234729.863 2739052.078 3549861.239 4175244.202 1775052.546 1418457.356 1736082.283 2945704.496 2484015.829 2178833.513 2120042.458 1371329.525 969721.0775 2686560.211 1716887.348 1936299.125 3106064.74 1334975.974 1394778.759 1819050.906 1736598.023 1458328.488 3127677.766 1666439.066 1377273.024 1845976.543 1425906.899 4079979.046 1200464.611 - - - - - 101.5087 192.9 4 101.5087_291.3 4152030.682 1186720.756 4717047.766 930936.6424 6963972.558 7195981.614 8105885.343 7414261.88 9620021.049 4965501.683 5087995.384 6971986.96 7931734.7 4979931.172 8206206.761 6578534.798 6599151.66 6297374.715 8037828.499 8243447.78 5863241.621 9670577.73 7291456.934 9610039.159 7228941.298 8268292.773 6597029.348 5822757.544 9213145.223 6419092.966 4379350.327 7664679.294 7639037.038 5575480.503 5151939.019 6781960.209 8326596.771 9033575.475 10576115.53 6929731.718 4177181.067 10250174.07 8431369.777 9718198.208 6897197.666 5695518.036 1241360.853 4395508.418 1780895.825 1027589.872 1191349.683 1788034.898 4022323.177 6148287.921 9012014.334 4360541.795 8696058.026 7456314.68 8677784.634 6709148.097 5511797.982 6567983.775 10624061.42 12863116.95 6581542.743 6975570.647 7215649.657 7854618.353 4207547.479 11964505.53 7130841.657 9501555.731 6415816.167 5838301.142 5220990.281 6801831.705 7529247.215 4973487.993 5147318.564 5863916.44 7656660.765 11055912.41 9536767.064 4110195.946 8191743.583 6476117.985 7093318.756 7019450.789 6380453.374 5769167.429 7364074.855 7033982.456 6815076.811 8202135.214 2232694.563 1024260.475 4202954.771 1183634.249 0 0 6223463.485 4868437.308 11654862.76 6838402.594 6824020.022 9885551.614 12087375.92 10444419.56 7756479.975 6534686.995 5020314.136 9763203.979 7322077.773 3361230.183 5800312.252 6764874.08 5722644.005 7545998.258 6535338.653 8580313.022 7087178.275 6617921.404 5000375.23 8077455.839 7315416.104 7056394.725 7160756.105 9897761.398 7614446.092 6622440.661 6231688.632 6609363.549 12352375.33 4368514.103 13000826.12 7171487.464 7705923.695 9273418.904 6558812.986 8440792.14 7244997.751 7898527.081 3238060.962 1238691.918 494421.875 0 0 0 3791694.663 7873079.909 12068789.39 5002557.522 7449392.259 10541334.15 5387805.818 6894760.127 9835323.82 11373537.38 7125477.393 8953714.86 7512234.449 3912603.364 6659452.02 8307863.054 6929933.668 6555231.664 8205081.592 8047411.216 7105658.324 10908267.72 8076255.434 7064465.879 6272897.487 6010705.179 8263375.833 8180735.799 9601222.234 7826249.068 11544410.74 7643510.355 9202679.42 6917477.989 10575373.25 6883412.804 8993428.17 7603875.312 3888179.745 2197360.237 0 4459702.967 7195872.231 - - - - - 101.5087 291.3 4 101.5275_261.9 6867921.941 12702714.21 20851954.35 25067039.51 7572655.23 6634942.142 8458369.216 7428659.424 6736913.148 7632606.56 7343531.891 6629935.065 5606514.105 8061689.819 7670366.88 6991166.385 7858788.734 6088441.354 8468411.838 7019301.972 8351264.361 7702317.934 6146285.589 6684021.145 9008037.573 7267889.415 8081901.455 8874363.362 8637175.447 8623446.405 8308061.615 7899237.246 8132749.939 9223765.309 8237660.212 8629208.226 8346610.079 8471591.363 8389493.999 8344525.757 8518897.468 7036270.507 8189261.37 6725921.831 8459343.911 8624322.986 6575224.048 6351387.518 9321065.143 12911395.91 6378450.872 4478984.113 10512150.48 4907224.045 8308745.095 10587840.28 10894177.61 8332243.179 8880508.231 9915831.524 11178246.3 9413233.24 7232056.715 0 10785615.59 11298341.12 9669737.443 7404130.743 10151263.88 6340954.645 10379357 8607280.105 11049631.07 10922746.45 10790695.19 9397524.557 8430979.196 10689827.37 11456617.26 9801213.425 10180353.61 9758412.178 9414772.76 9872325.117 11039791.47 6807671.024 8362959.464 8914141.716 10197527.01 7760812.563 10486210.18 9565854.506 8093976.919 7527208.724 11546443.92 13223518 9735136.454 14499967.42 11304849.17 12959619.14 11142623.85 10723090.83 6636279.364 10678789.32 8935168.708 9609974.746 7490681.678 7114247.984 9795631.666 8723979.9 7407149.839 8978879.706 6516831.656 10390934.65 11775554.61 11311123.93 9893313.475 10406791.59 10072173.56 9983908.834 6650891.086 10830139.28 9319899.851 9129265.943 9101560.746 7732823.125 9843261.747 6995785.162 7472401.328 10185582.49 9945161.772 9418467.421 7599717.538 10758362.57 6758108.153 10146652 8789038.08 7435418.029 0 8146056.686 7938206.329 8617256.687 10872379.3 12270005.95 7978051.158 11412967.36 11588852.51 12305173.31 9532596.651 10763644.63 7349826.494 11634165.5 10278378.79 8690047.706 8815239.017 9553503.191 8662840.536 8349439.402 5238407.204 9065093.402 8585660.472 8769243.568 3572132.632 0 2658276.088 9204328.939 10519413.99 10877579.97 10454323.41 8515456.333 10797005.91 11471514.16 11847743.22 10357568.28 9229213.986 9875863.664 9917427.224 11538368.37 8750468.561 11539704.63 9811529.867 10983333.72 9327794.054 10622084.85 7627039.619 9932724.886 10288545.38 11623842.56 11496505.65 5837836.133 11330462.97 - - - - - 101.5275 261.9 4 101.53_165.4 0 2524496.917 2317791.466 2802409.194 990153.2687 710527.0049 387744.4653 836710.4966 1843407.681 943472.9745 1013734.701 1980262.137 1274691.138 762881.2836 2084577.662 2181473.461 961820.567 1460614.276 1548461.998 730495.1409 739556.2331 2028363.335 1136712.765 1307148.859 1853843.867 706908.2422 1419577.774 1193809.463 1222122.643 2281007.263 1089127.195 1603520.392 1780471.977 1715274.384 864619.4519 1059928.26 1176614.419 1899867.198 1028004.906 1098236.18 1828241.05 1609294.067 1364929.851 1423668.956 2180748.303 479981.6573 2390591.507 1754655.465 2934191.187 2578645.715 2766661.026 2769916.777 766723.119 1028145.288 1187581.003 1107532.27 2194132.121 1742258.922 884707.8019 970416.5596 501997.8551 948896.803 1234358.889 2063749.791 2305066.15 1082946.843 1764925.169 613277.0682 1355809.189 1236909.433 1016553.895 1067535.109 1587005.69 1239220.434 601959.4901 1028916.564 1677783.033 1985752.377 1274201.3 1136445.391 1863798.963 1731054.049 874403.1634 1618143.251 512815.4996 1407128.875 1272811.732 1042196.072 2086505.073 1334760.924 942533.3372 1786369.317 1686140.58 982338.651 1371226.929 2607978.921 2875391.814 2378837.935 2593336.674 2889905.242 1260281.508 905438.2358 359068.0104 1053115.225 1877855.956 459115.4036 1694818.141 2328109.501 1404890.098 1084219.047 639308.2871 1781030.641 380351.1752 2129074.14 647726.524 1742075.415 487647.1314 1272989.044 1523279.21 1543633.244 1220096.844 1451933.558 1790646.764 1541959.47 2584816.726 1370097.961 1345274.965 1625772.117 1141914.297 994951.8822 1702833.246 1386657.514 2321834.615 725784.7163 1879306.634 1278670.37 1110022.402 548717.7686 407885.4692 1009467.94 1009417.456 861120.1795 2579600.523 2378967.486 2411379.814 2792941.571 2216052.03 2777614.883 1117042.772 1368686.441 667897.5935 1892941.203 1408841.259 835860.6121 794835.1373 1685399.548 2184759.871 1146480.358 1293663.346 1425959.094 1406746.988 2106549.036 1063400.6 872736.2587 1229612.421 1443171.244 802244.368 1289211.218 1282879.394 272056.4559 1284058.529 1563157.125 1129133.532 1044244.506 1469867.126 2005365.056 1879245.04 1239896.795 2127293.647 1412713.498 1310873.437 231002.9751 1165089.512 290592.3002 1188479.041 1092054.019 1306187.376 2681896.189 3005912.68 2972433.583 1168557.724 C19378 Cyclamate;Sodium cyclamate M+2H Unique NA 101.53 165.4 4 101.9499_259.5 0 835937.7759 633473.5728 1434715.563 735842.9769 589853.589 1713063.623 695704.0321 578472.4905 464921.6294 513683.0845 807805.1224 597123.4581 497469.0748 255674.103 0 0 694400.8529 374305.6973 556199.0179 360978.6717 305583.0477 501845.8092 474879.8663 238830.9282 577002.9862 643332.1171 780812.142 376989.9645 0 0 616344.1342 290634.9287 500435.7616 362898.7146 215750.9452 366399.4871 487967.5273 434241.4335 301696.1908 0 0 0 0 0 154279.7128 228479.5592 0 721076.9441 956389.882 796625.5835 1243826.996 627469.5717 876930.2076 683335.8929 362340.3966 581940.7381 514759.5237 558531.6369 381208.4366 525653.7213 535564.5824 0 0 0 301226.0558 534055.3764 621289.221 629527.1844 516825.6374 493793.1457 112823.2198 355767.423 683261.1641 225284.9625 449955.2001 300688.5223 501154.9236 663614.4022 0 1945025.755 0 0 182743.3049 320085.7926 0 587110.4703 423618.8245 652208.7669 187287.1338 504586.1233 483403.862 619293.6846 253677.9623 243113.9159 629641.0569 542580.7888 393256.7341 359151.075 213169.8783 384697.3367 868776.3745 408238.1464 297828.2791 580645.8109 1020642.911 607230.1567 0 0 433139.0088 1047677.318 0 0 0 421543.2017 290576.8567 655164.5728 626331.7452 592916.8021 494770.6169 520410.9842 472979.2559 702017.0498 441200.4694 567916.9005 0 215955.401 230431.3846 0 0 1353536.809 400354.1158 656240.2992 681866.048 199811.8316 400831.9524 604794.5603 351940.9494 403706.6469 550958.9073 359827.5382 293036.3907 449900.9336 542260.6358 545841.7611 463911.5415 525480.3074 648926.4013 571168.7686 799751.4417 534626.2662 780866.5449 1339296.713 483326.8049 250097.2858 253847.5013 0 0 0 218921.0618 532979.3061 19647.07578 0 0 0 682613.2726 287441.0674 1035917.62 301674.2074 0 0 0 239525.1484 0 0 0 0 504904.8672 312639.0043 0 0 0 0 0 0 0 0 344130.1334 204064.8639 325666.7471 0 - - - - - 101.9499 259.5 4 101.9769_112.4 0 0 1356860.412 1356170.079 22248535.56 27028605.89 5656374.009 18088897.05 20783258.47 36143062.22 32658094.61 24656952.99 28395481.76 19555616.62 10848430.98 24861322.3 16513794.2 5903031.18 20140027.81 12023426.01 22853165.1 41950901.84 8851957.859 12258522.75 32075741.86 27574427.2 14392262.37 14321628.54 21533543.98 12603855.88 14158349.24 13965626.98 28511132.7 19871486.29 28596174.59 23371663.04 25310834.55 23717911.33 13947306.05 15169877.85 16387260.59 26756660.31 31174200.69 17866858.12 23837762.13 37595349.6 4481482.459 3948799.962 6213694.254 5215593.357 4291911.862 4164202.412 9432007.689 9934926.152 18048966.76 10064719 10600355.32 13556066.83 15408247.42 17891864.71 9087767.915 14129821.95 22705601.9 15850728.42 13444029.39 11855899.49 14516405.13 18811398.67 21867085.57 20743126.22 15431147.99 25376351.14 9867310.704 9977890.972 21197941.92 33834111.75 20454827.61 11837473.06 17494864.03 19563759.92 11383665.09 12436493.95 21926250.83 37476957.39 24947795.46 48963585.13 31409725.23 26764776.41 19732163.4 43823920.91 19976450.43 30693270.76 35248807.65 30301095.87 4199725.752 4530989.179 5699408.101 2100137.315 2406454.222 2448799.771 5609221.544 5145943.893 31298619.57 12839789.32 28371341.43 16990124.89 19003097.36 26086432.18 28474803.32 18414858.02 20848860.95 9973449.564 28622212.39 18519719.3 10288392.7 14515214.22 15388695.13 19946040.84 28841806.89 21688969.54 5592774.662 4782913.813 22423138.96 19666372.86 37115773.49 39910869.85 19939459.45 24455164.69 36720965.04 30274019.82 30040271.61 21572776.08 37583541.9 18003271.98 34458345.18 18129202.45 21770351.35 20886823.31 28072159.78 24677169.77 18982798.4 18271008.43 1931087.063 1892440.534 1533237.026 3739739.781 4167437.885 4481950.572 6443876.124 6931170.795 28481372.7 9542304.408 11991407.13 10816779.86 24831965.11 30745757.3 18241227.13 19684296.8 12837062.05 25048003.99 34305185.56 39791146.35 31326942.98 26103016.68 21661521.46 27273865 21624646.33 6302625.763 6385525.515 30685143.45 27470567.83 13007941.63 6832172.986 24504566.5 31719319.88 37865875.3 26776136.69 18435378 41247229.2 26168963.13 26857719.23 26835978.88 17658197.35 13508317.28 21645120.61 16050504.33 19023997.78 5568196.969 5641325.845 4881079.256 5014738.091 - - - - - 101.9769 112.4 4 101.9843_281.5 3077205.341 5302802.435 4060229.063 1115897.951 1967719.05 3129673.352 3805722.977 3368731.965 2073760.686 2739150.555 3030130.76 2834976.646 3247324.426 3091555.718 4042444.895 3398308.692 4555274.793 2933569.558 3101817.78 3485076.285 3435619.802 2860288.488 3293429.015 2503752.752 3655656.943 3253720.279 3204515.385 4601367.261 3701335.011 5686997.518 4888099.289 3878511.352 3032888.407 3765388.873 2961920.445 3411063.054 1739444.676 2980992.694 3048527.519 3146671.961 3204018.104 3180462.468 4159837.828 4686140.491 4605093.262 3739520.457 2658015.86 2756755.531 2915521.353 4685813.101 4188956.303 4781171.178 4082217.779 3918864.244 4204764.359 4867438.355 4878490.047 4640067.938 4245154.354 3971525.021 4172126.756 3696952.948 3144768.099 3901572.492 4551213.384 3022090.36 1799709.651 3643267.244 1777676.141 2252911.519 2537921.874 3186966.824 3584194.298 3493646.137 1720798.528 2603590.268 3900553.006 3394556.339 2227353.335 3474141.01 2492620.302 5032189.101 4872073.01 2783515.9 1888957.108 2464133.384 2676881.615 3305840.103 3443902.638 2135381.615 2719420.551 1642748.813 2938381.922 2467296.656 4395475.643 4412469.854 3814494.594 4297898.753 4136061.736 3986447.47 3452922.348 2215831.804 2847708.346 3601638.303 3228087.382 3120503.014 2072053.133 3000971.882 3286352.029 4142336.629 2047788.163 4850142.933 4209991.309 4822054.8 5499973.237 5257065.399 3020888.273 3274315.621 3068556.215 3369336.091 3405591.402 3400402.823 3242409.305 3299389.464 3446661.773 2838953.501 1981909.146 3813125.606 4215970.501 3409748.241 4659024.186 4198273.637 3640164.81 3866667.741 2086248.474 3095802.688 3261443.778 3006849.394 3073213.569 2919714.302 3137967.052 3613618.891 3075796.238 5158983.741 2770612.585 3837394.384 4309563.261 4089423.71 2700243.035 3723557.585 2591119.21 2970853.063 3799407.88 1973077.995 2652935.332 2844339.068 4247300.69 4623673.121 4903804.69 3842557.874 3638602.029 2967846.903 3044482.636 2245366.021 1962372.362 2644487.032 3545453.431 2903494.799 3848618.671 3149175.527 4984260.159 5390204.693 5265438.528 2236241.097 3587979.007 3822777.488 3654887.771 3649307.323 1201490.731 2027814.995 3433222.088 2001756.859 3094933.79 2325090.289 4470392.841 4784059.302 2906214.513 3124756.745 4088972.514 1903034.255 3044254.496 - - - - - 101.9843 281.5 4 102.0094_19.9 0 0 0 0 22739.14471 121628.6977 338562.0886 100962.7196 38798.21481 149775.5859 56637.12149 55475.53466 544787.8169 302600.4885 63298.61924 41670.23384 0 718330.0349 74336.33809 48346.4938 62961.51229 58147.2725 47660.82266 32661.98697 155137.7897 56505.80401 52011.04466 855143.4589 38550.34205 62419.49719 23292.61703 36529.68333 84138.87944 16760.67411 35380.43505 51323.17021 275298.571 137596.5507 49950.50596 75775.54241 95097.27901 21317.5669 64946.69767 57680.83105 49677.51543 62102.22006 0 0 0 57210.31328 65307.29095 0 120398.1334 96537.88774 149146.441 56467.08933 75045.71895 59613.55409 84586.10393 98482.59144 128029.8225 86964.58936 84765.29911 193891.7861 54056.67509 51753.72169 91164.84554 47425.75026 843896.5504 64072.47584 564170.3474 912777.2635 51137.36905 66511.58382 54444.74376 80565.32424 57842.98197 86349.92459 44722.3505 67295.03526 33008.27458 0 0 56616.46553 65694.93766 58143.8442 79234.16007 276287.5288 75703.14302 254972.0234 93820.14111 82075.9649 57036.18171 50262.77281 58271.41879 28898.60058 47151.61259 37518.44809 0 83265.86976 55155.1588 75959.71871 40859.31745 56705.85705 46552.97734 280249.5242 57665.77451 0 29929.67043 3932.277129 51045.62611 78440.55226 51006.92956 361572.2409 49353.71586 465606.7912 0 89610.07735 74839.34227 82896.93568 46215.24361 253424.9163 47219.32782 67388.12981 32966.23501 0 633123.127 91314.95399 39768.72317 0 0 58388.65031 43492.70859 32033.87111 0 42115.43571 111806.9025 827482.5073 83361.90203 70788.15829 114623.4438 52746.24814 727245.6887 0 0 37969.01037 0 877220.2925 57947.79232 76473.68181 62527.03653 337203.5629 43953.81077 70549.02293 51714.94413 67064.55577 0 47739.1294 0 39866.7774 0 57449.25079 0 0 43339.01483 434208.5216 92737.50207 55507.02508 55728.88685 88806.00214 0 0 0 33640.83541 57096.89056 35615.29007 77355.08597 72790.0858 72455.13495 131085.9207 0 49959.04202 0 42886.80241 0 45947.40136 117882.4116 0 45397.92659 0 60326.40373 C06206 Benzoyl phosphate M+2H Unique NA 102.0094 19.9 4 102.0095_269 0 393390.0515 0 0 840565.7187 0 479143.033 576111.1802 479146.0243 1041049.989 1172022.466 813171.3094 190602.0992 815910.3515 618201.2682 675762.1579 0 555877.0926 826238.5942 740496.7055 812459.1285 399055.2172 920683.4476 823161.0356 548143.5613 815381.3883 905210.4024 745614.337 695085.6412 1311670.737 555852.165 1066688.251 974825.8941 842563.5393 280693.1021 511299.6064 194602.6013 612093.2642 1234140.491 371235.5434 622669.7856 1324027.586 783023.8986 364165.7089 170828.7979 694538.7302 0 0 0 909264.7084 416970.838 0 1357646.996 1140067.253 730713.3646 833381.2068 1287646.886 946941.6754 1116758.079 782740.1726 683749.6454 965646.3035 605768.1659 695101.0093 1047369.879 780567.6571 531686.053 733517.6929 380511.4476 404077.9912 1246883.831 346676.8709 1063521.499 888051.1704 884057.7537 416757.7622 502364.3143 596845.9061 270108.4826 679871.7424 566641.0341 0 0 641740.5258 560460.2726 864349.9909 528393.1331 530793.9441 672558.4787 385201.0682 765789.3229 593564.3034 771604.0309 924601.8791 323099.9857 0 201935.7131 339324.4016 0 313700.1337 1201053.603 777224.3564 739273.9759 691658.8322 626375.2642 786776.6734 885273.1285 0 657430.0075 559074.3902 777253.8689 1006829.071 1437022.917 873078.5143 693610.3889 894652.4802 885152.0902 789073.4136 409803.0927 312809.7173 624382.4274 495377.5827 1182553.413 743141.5996 933376.9085 0 1180503.98 763722.4159 733092.4276 0 1070161.269 708535.0904 199286.3879 1004091.139 0 428125.4604 417304.4821 699203.9298 489361.1547 246626.9539 385909.5986 544680.9126 685520.9922 0 0 281499.3725 0 34001.72292 850743.0653 948067.1144 926925.4114 403018.154 560312.9531 1125145.224 521322.6934 479654.4994 0 909965.6278 0 665668.4021 0 674463.6101 0 0 822308.1366 660526.0152 1055754.041 810491.9415 594496.4688 520463.7598 0 0 0 564774.4414 598503.7577 1329759.475 1293895.141 867201.5874 485054.4262 749179.4207 0 803232.7608 0 986962.8494 0 912719.6626 492753.7879 0 138185.2252 0 383628.5635 C06206 Benzoyl phosphate M+2H Unique NA 102.0095 269 4 102.0104_110.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 445103.296 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 672392.6289 0 209592.1594 0 0 320167.6664 0 0 455711.8569 323336.1872 0 0 0 305857.8749 245888.9849 209348.5252 0 0 0 250492.7367 327452.8831 431195.3637 231452.9118 0 0 215031.1983 718773.7012 0 129656.3162 0 0 0 0 0 0 0 0 419606.1546 310074.7032 0 0 0 0 0 304506.1938 133730.2769 0 0 375509.804 0 0 292696.191 0 0 0 0 0 0 0 0 411023.4656 0 0 381824.426 0 0 0 0 0 292424.8687 0 0 234329.4182 0 0 0 0 0 0 345485.782 0 0 369294.3189 0 0 0 0 0 0 0 0 0 0 0 0 0 326922.4406 261453.7995 0 277850.4967 192871.226 289754.0243 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317081.177 0 0 0 246312.1068 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 102.0104 110.1 4 102.0152_291.3 2181116.988 0 0 0 1009565.178 737110.6788 1901119.486 742101.7717 594256.852 882516.4149 1036023.011 846263.7602 1078392.476 964005.1531 952360.9369 1188876.336 1289002.899 1054597.74 758979.845 1251822.277 1177291.561 1194931.205 1203021.87 1062392.74 1176556.535 1343811.047 723329.2915 1209730.971 1364601.817 1534801.816 1497945.136 1424187.148 1169576.969 1483049.573 1320114.801 1391522.094 1406962.049 1361784.444 1373781.073 1131190.029 1214134.967 1142937.737 1143944.574 1376092.911 1196334.698 1345852.036 0 0 1168939.857 1630372.307 1352688.391 884170.4833 1238672.165 1592881.751 1430928.938 1637379.903 1349319.928 1637259.756 1130877.832 1569556.367 1133808.015 1470946.926 1528231.676 2063791.213 1587728.166 1754404.421 1615810.351 1099662.326 209113.7381 794595.9537 550566.5596 1191139.007 1255034.432 0 626516.7152 1080013.503 517581.6613 0 597357.2732 555119.4085 603562.3504 986531.0682 715209.8033 676684.8416 291130.9236 521762.6776 540658.3431 884685.2451 579942.7006 587072.3422 615113.0315 251168.5341 280300.5837 566216.0794 1350178.452 1430765.668 1835162.908 2582700.847 2345836.647 2210183.953 744090.5665 1708870.631 587719.1067 695247.0008 1064956.392 667620.8808 560061.0157 553912.3929 556752.1964 709436.4601 1147612.275 655418.2293 967481.1914 671252.3751 743373.3645 781235.7633 675107.9951 634439.4116 1086875.549 697352.1337 1257331.326 1171081.524 639324.691 660899.7488 1564661.283 629804.6255 644248.2037 619205.7906 612561.7842 1065969.901 703683.0235 712530.0529 634124.6469 617581.539 605892.7285 670681.8436 715224.1748 628306.6094 723204.3654 1101177.071 729916.5983 662471.5945 2056837.2 2189010.014 2157202.303 2420817.64 2275953.075 2266800.601 740518.5511 710719.0627 586041.3603 682530.8792 691357.5406 592373.0856 699326.049 711947.036 595574.4634 613023.5744 688616.315 664467.2025 1147570.668 646170.3614 1486919.416 1516350.242 1386630.553 591377.8907 693269.1797 605841.8028 702294.2624 1279139.073 1285019.525 701980.803 750045.4777 692064.3684 678399.9321 691080.7544 644081.1468 673583.3892 603993.4732 770379.4189 1084789.229 738926.1619 618449.6647 703726.8336 701282.468 823342.0896 811487.3796 2173762.61 2322465.122 2353075.668 737046.1776 C12603 Sodium bicarbonate;Sodium hydrogencarbonate M+NH4 Unique NA 102.0152 291.3 4 102.0219_126.5 0 6076001.872 3691974.633 3921414.577 19654607.13 21132353.44 7554975.922 13314480.19 15619784.66 20654585.38 19161064.46 18254829.07 16722423.04 20677738.63 17225350.13 40671828.69 33359144.52 13263473.86 16820375.32 11470050.3 16177660.33 25286250.59 9930326.628 9624183.934 19876831.85 18620452.72 11196549.88 23780203.08 31934340.53 36219403.5 32267248.84 16852716.08 21123012.98 13530386.93 17169248.21 18161760.62 15546055.19 14846399.24 10473761.38 11182417.54 12144528.59 31455694.59 42296101.13 37918522.33 34285265.67 21749216.63 4884308.645 3901984.743 4575589.173 4745930.583 4270211.821 3836588.629 9100857.879 9413741.911 25179063.33 19468766.62 0 15099240.28 18231958.74 19346515.13 8453418.545 10980203 20294064.86 11539396.68 14461409.45 9750978.244 12482826.49 15293865.68 15827009.23 14382402.92 12833917.77 19062549.35 7864263.366 6964798.502 16539952.37 24669240.62 22139928.99 18250522.78 29886595.31 27967410.52 30607593.86 32663794.32 46897913.34 36026476.76 19014966.81 27741711.74 23417515.25 18341487.54 16334843.54 26648540.34 14586266.92 18825329.27 22219002 25511756.22 5815120.658 4048998.584 3604185.396 3621892.729 3851871.624 3688191.701 6178703.102 6994161.623 22546744.77 11639864 13974112.32 14578915.65 15325474.49 15860976.55 17971547.11 16058820.67 29130076.5 19266831.9 44206098.89 31674917.78 24136893.15 26973774.59 13639851.48 17447605.41 16933044.35 16043909.12 6332467.492 5416399.921 16858742.29 13893302.03 20645764.69 14805378.77 14640722.22 24264022.74 37237306.61 42556484.85 42783016.65 23941252.22 20422208.67 16182888.79 20674651.65 15140941.99 13296768.38 14264195.82 17595637.23 10489275.81 11799786.02 20765479.48 5329127.992 5376734.046 6242285.411 6360570.732 4968422.129 4718441.027 5789026.834 5690485.619 17965064.96 7180032.286 8752453.216 7801972.623 17095452.15 25338841.38 23510106.21 37789032.3 24001493.24 25986671.61 15704591.03 25038342.22 23709433.76 20686529.62 15052809.82 21271956.08 15220753.04 5829699.17 5523785.235 22392240.5 42842378.23 38240862.82 16943328.68 24239405.05 17515659.7 24235600.7 22470903.96 16549518.7 14318196.29 18251211.22 13488335.14 18691636.39 19778712.07 14697449.38 29577471.95 26816754.46 19115801.48 5073350.752 4648531.336 4478296.804 3674565.711 - - - - - 102.0219 126.5 4 102.0273_272.8 1257701.145 2813376.57 3441625.524 1899210.404 0 1094203.532 1069316.669 935966.2176 893828.4881 1075945.761 1087201.445 1062861.048 1078814.005 969402.0773 1175043.277 933379.6883 1268007.479 1338948.822 1108023.127 1247616.145 1185556.202 1030214.092 1540159.722 1118867.85 1174753.686 1428693.595 1154306.008 1043361.307 1346872.795 1428530.625 1021270.392 1209705.153 1080172.297 1047873.395 1212555.626 905619.128 1076109.135 1157267.754 1340322.058 1046711.396 1069049.292 1126079.759 1035483.984 781639.9992 1007488.156 1220549.876 876605.9952 1129735.898 0 1304873.37 950601.4233 946874.848 1137077.178 970458.7721 1307073.168 1623297.714 1150987.121 1463981.769 997706.4067 1559459.197 1296958.442 1635021.034 1129710.466 1113612.049 2245346.418 1831677.614 2327860.337 960515.5371 370254.5851 500540.4998 1349594.121 924489.5112 1025673.517 1349834.948 1510483.068 1197079.107 1244015.373 1238306.714 830768.5937 1469382.576 1413673.003 1348998.295 1238127.365 1767638.022 1308923.05 891725.0475 988684.8775 1515283.888 1331374.487 1075152.332 1254934.858 1015504.016 964252.7439 1216122.914 1614192.057 1641940.76 1364506.431 2134209.433 1509465.856 1142050.641 1239747.234 1853851.775 863085.1469 1536143.268 1092898.649 1048794.998 1481415.631 595847.963 1116055.874 1189540.1 1542435.419 1390837.888 1171899.392 1529787.421 878613.9578 1782410.375 1617582.179 1519885.049 791042.5368 1150017.152 1239793.46 1654110.63 1620256.317 1431477.792 726802.4958 1236686.086 1501162.323 1220245.649 1571970.799 1146244.334 1652686.215 482650.7787 1558839.843 839584.4496 1163598.009 1502512.561 1316817.76 1577591.056 1236654.372 1338551.108 1173078.162 1416470.371 875464.9257 1761596.985 1590491.956 1292240.749 957417.3972 722001.4362 1312561.092 1692266.105 643619.2724 1773677.899 1304268.939 1279967.449 1517387.431 855902.4598 1414871.244 655260.2582 1293425.197 1098968.11 1404587.248 1034356.3 1266634.792 1548200.343 840463.0182 1479732.732 1097634.971 1436784.046 1154096.213 989334.0683 1183539.955 1848440.238 1345552.089 1756210.077 1573601.533 1474739.171 1484235.057 1699649.369 566308.3898 1765298.46 797809.1756 1705979.622 1025975.846 1181311.629 1295015.119 1063232.684 1180880.275 1600619.033 643033.6454 1688478.306 1463356.744 - - - - - 102.0273 272.8 4 102.0338_263.8 1160843233 5067534464 1597970335 2201130306 253327507.7 216577398.3 363113593.7 260882045.9 256181545.6 251021480.4 316524760.6 319487867.6 284473599.8 271508959.7 263575616.5 344834023.6 292953760.7 262621977.2 335740628.6 349973235.6 343828406.6 286429446 341050722.3 518674620.8 276749938.5 240835991.3 251171018.7 256796357.7 336962956.5 408242484.6 315240056.2 300203027.9 232967594.3 286215951.2 295305803.2 301385701.4 300867599.3 301731628.6 316553860.1 330579838.5 236601777.1 283014432.3 292511934.7 388610108.9 381590446.4 298260165 168355111.2 198640456.9 257458091.4 991765318 611371846 761692153.7 0 921728098.2 0 945893627.3 970493215.2 550794669.6 911715111.9 400366273.9 940002051.8 0 896109886.5 1335372924 1495933449 0 952762623.7 808871282.3 617935929.7 873763571 0 605377670.9 0 835074639.9 775080546.1 741778558.6 770909832.2 457261169.5 681486060.4 764363214.3 485849446.6 991848176.1 0 775083088.4 0 620002148.6 0 729510090.3 747284704 726405448.9 0 705351798.5 670335378.1 723078301.5 893646206.3 1005395141 959074247.6 971067340.3 744926956.4 886760217.4 787668713.7 0 726605737 0 694237066.8 753653994.2 751764567.4 801518790.8 675040859.9 0 685235805.4 820500744.4 692374038.5 764897179.8 845205257.7 922332177.8 718149991.2 697944104.9 719116416 0 0 774555184.2 556593961 0 791736524.2 0 708310311.1 0 648408332.9 852877970.4 765700473.8 739239877.9 821938751.5 851924993.6 782388784.6 700614601.1 726572680.3 731062185.9 438859462.5 655976484.4 618733170.7 618501689.6 782057087 789628352.9 884425457.7 845970784.7 781456018.1 0 743984282.5 543543273.9 698681940.7 801628735.2 0 0 608591746.3 565723622.7 665363832.7 705228616.3 773465683.3 620227101 579210964.9 590340076 414559416.5 492545489.7 0 572910177.4 0 0 676568949.3 716618229.5 772329665.9 809683668.3 780173476.4 639578396 621391802.6 738790172.4 632119229.7 0 0 713097840.2 654201190.8 639897301.9 671990039 636177634.7 695363477.2 768704818.6 680843729.6 749640965.9 792240992.1 836104947.5 827980949 - - - - - 102.0338 263.8 4 102.0403_278 1637158.423 0 3660166.466 1953168.48 941277.072 798198.3603 1311629.191 1015537.644 1080616.382 1035574.076 943504.1109 1099968.835 1425358.418 1166691.155 1149058.809 755687.685 1388653.565 1179465.608 1202292.432 1070718.791 878406.998 1109297.452 1246120.264 1203565.489 1460389.209 1070087.991 1273856.864 1145566.063 875542.8902 1143145.547 831356.4232 1059154.056 1122788.959 1418590.399 955883.3949 634203.1658 815656.9013 1158202.163 927065.7015 972255.8708 1039076.118 1144636.509 1042123.975 1223870.196 833975.172 801126.0236 556087.5383 970243.9264 955511.5732 1077354.952 2732393.26 879242.0971 1199530.434 1237922.509 619429.5852 1381343.639 1265043.097 1121617.859 1493049.219 1208537.307 1885116.366 1677944.143 1480355.331 2064507.47 1812099.574 893474.3346 1634418.685 1411691.564 1730200.073 1332687.765 1296182.108 1550087.269 1469474.594 795264.912 715785.9137 1300396.362 1458849.488 0 1727103.29 1615727.746 1497709.914 0 1692232.756 949340.1347 1315278.175 1294982.926 1428403.875 1371501.858 1250860.388 1370808.46 739629.8642 1374428.829 1277741.322 1265893.982 1432430.058 1528965.557 924679.9919 498567.8484 1617071.987 1848809.772 0 1215522.741 1526044.543 1630373.723 1508065.433 1781632.863 1736304.416 1585503.226 1360484.894 1391871.713 1492740.193 1626443.405 1595273.296 1749442.071 1739457.911 2033447.324 0 1506923.774 1175268.891 1422752.24 108072.503 1036395.588 712161.0144 1659869.207 1432287.024 1377647.41 1551689.726 1681103.975 1518455.39 2145974.589 0 1590024.616 1533007.379 2005060.159 1389564.104 1420969.975 0 1112143.277 0 1460930.431 0 1440108.128 1259421.136 1529829.117 1692736.326 1526156.886 994641.3955 1692894.144 819007.9837 792813.3884 1927355.404 1201014.543 841873.0398 1916753.288 1244090.84 697884.7115 1212929.982 1102536.345 1416394.275 230446.8561 1778036.657 1820378.072 605305.2921 1365113.762 1272610.153 1634252.974 1341521.711 241279.4711 858867.362 900249.0907 1154915.456 319442.1347 254670.3712 1369770.647 1833472.302 1989888.777 1781365.32 766042.5436 1353872.294 819374.7676 1723796.457 1236444.469 1151827.372 297107.754 857918.1935 244718.1252 992327.1948 1871471.468 1112439.072 1504064.398 314602.0767 - - - - - 102.0403 278 4 102.0452_103.4 0 386854.7715 460514.7424 636682.1274 4867648.766 5629324.87 534356.7819 751609.366 1415067.914 1695010.117 1714865.079 880514.0011 996916.9664 1691292.833 690968.277 1392663.305 1011757.677 734332.8163 848800.945 1063642.46 2002183.175 3266823.418 2249038.417 1504707.809 6227562.416 7731593.883 1054287.896 1189028.318 1428408.47 830994.2843 1156254.127 1469889.654 1938979.198 1453100.066 1692909.991 1734446.538 1820414.581 2159215.198 1249905.24 1695264.67 1659920.514 2853795.735 2842585.326 1729333.319 6952577.533 7304689.255 1101851.088 728420.8917 0 0 5161292.746 5318319.808 2483366.181 2583198.403 1334299.885 1325058.48 1339176.099 1133942.388 1271460.003 0 1223478.595 1729850.381 2363372.792 1500686.504 1117786.316 851787.0811 867193.3192 1372034.96 653878.2325 0 727537.6773 1301704.258 1889159.508 1691723.272 1143811.507 1447599.049 929081.715 571589.4408 729643.1394 0 0 805593.8346 1265253.837 1176611.083 1098060.604 0 960363.8807 993669.2607 1382253.32 2785143.243 1352279.188 0 8891463.574 7974736.675 3939884.642 3841095.757 912401.6786 646428.6176 1080614.901 0 2140263.862 2106583.222 1249203.368 583274.8305 0 1328863.622 1095365.11 1514130.656 1718616.833 1236690.447 1230653.812 778087.7214 2284641.372 1883751.563 584840.4151 831097.5361 0 1793820.378 0 1080373.68 1845380.516 2016576.803 1811254.581 1395435.41 0 2290974.713 1590310.37 1760523.904 0 666334.7469 1775243.55 955116.0982 1162027.18 1534981.919 3158043.84 1717608.689 1918451.632 4177103.276 4678526.703 6710029.163 8324135.347 8181266.291 893194.7476 708648.7905 282350.618 0 0 0 961923.6646 1555223.352 1784312.576 0 555531.6548 442786.1226 4219210.133 2090892.431 378154.5191 1418508.857 0 654571.3352 3855054.695 4224995.079 2328891.781 2563800.814 1166433.17 2868936.533 857215.3927 1232577.798 1161743.718 2590129.205 1059189.889 1551311.835 388287.4151 2463099.411 3376386.989 7331610.849 3597615.374 1142110.523 6052849.082 2740487.805 3260010.114 2400915.026 1615099.556 2131854.987 2737343.722 4553333.588 5605264.117 0 0 0 1574558.941 C06732;C10744 alphabeta-Didehydrotryptophan;Vasicinone M+2H;M+2H Multiple NA;NA 102.0452 103.4 4;4 102.0456_70.3 4732713.443 5708067.978 4698269.076 4912497.064 9990660.549 12728125.27 2640304.162 4328784.561 4063759.409 7255774.59 6190390.189 3466652.22 6411498.759 7347573.579 4165713.441 6130801.743 5980624.702 4630937.841 3574790.322 3924060.129 7744318.129 8790514.776 6372764.223 3162610.594 11923868.07 10519839.43 5089412.263 6382557.936 5131916.447 1866860.418 3610260.287 5521742.75 5452893.035 4355116.274 5386933.689 8853925.708 7363124.188 4763206.617 4202219.029 7814615.604 6503814.205 8087343.306 2770343.991 5823725.594 5611900.105 5425742.198 8152910.297 4020272.034 7140838.822 7252461.567 7143500.341 10457567.9 8106821.46 6660186.349 5139425.539 2713360.002 5782575.156 4848608.007 3793803.455 6935428.444 2710649.038 3470034.342 6079065.143 1853131.356 2937791.931 4135530.804 4094407.311 4403069.823 3692906.886 3656261.647 6346055.486 6159687.71 5491481.085 6185499.098 2623821.349 3893292.916 4155474.839 1914373.572 3995304.245 6202422.813 5006328.568 3207348.965 3572698.801 14458581.91 3724122.593 9892612.027 2931895.964 3748248.333 5605919.468 9692623.397 6214169.924 8684776.673 9380174.581 6848128.917 9526664.291 11526998.41 6757263.996 4221485.636 8407741.062 4673538.13 4414813.522 3741180.47 5803295.135 3173654.817 9990713.668 4535020.707 0 5730481.706 6107385.189 1962219.552 15330163.53 2800827.868 6193420.705 7317090.045 2474063.682 5414576.694 4172345.463 5878947.028 7145182.604 4163570.042 3799048.821 4622612.108 3715542.153 7075187.922 8115050.935 11262093.23 2551087.564 5062012.55 8273637.508 5766336.15 4871843.285 3302459.775 7611519.17 5091742.237 7564802.039 6379240.914 5867467.453 6538603.281 7081993.403 10348870.4 9293503.406 10720168.02 2902937.992 3085752.239 4384051.134 4213255.373 5198467.593 3827228.262 4219735.561 4216604.673 6064310.694 2474950.884 3195311.168 4581920.908 6244874.805 5410984.722 4292211.873 3416965.659 2723331.05 6996939.006 9751052.885 9535542.966 5428382.536 4223606.24 2270883.563 9119146.891 4258199.455 3809686.799 3445535.424 8513644.831 6343803.696 5687095.45 3250374.974 8009436.641 11553807.64 12308716.41 8481731.969 6341861.5 7949604.678 9863224.551 7261462.836 11127460.96 4941398.803 5638917.314 7952969.322 7902208.448 5015457.536 2967654.12 4046425.055 5287807.607 4069665.78 C14335;C19425 Pyrene;Fluoranthene M+2H;M+2H Multiple InChIKey=BBEAQIROQSPTKN-UHFFFAOYSA-N;NA 102.0456 70.3 4;4 102.0527_289.4 2313905.123 0 0 0 627785.6331 745269.8519 732588.7077 1697182.389 1187627.222 976156.8032 991736.8199 1028989.15 829151.3158 1247413.851 834888.2774 1231172.746 194709.0258 1321280.193 1086060.175 915797.9655 1302852.722 832586.7717 1188659.989 1069983.975 1376549.018 707726.8267 931806.5878 1466569.789 1452512.846 1719899.589 1440705.441 1354423.492 1656649.591 1579338.979 1386075.668 1488596.152 1452804.46 1347819.035 863067.7203 1070195.523 1152773.908 1191965.798 1262630.269 1476022.251 1479146.444 1464881.259 103900.2739 195375.8069 0 1508121.303 1512401.156 1190667.072 1118723.079 1145185.323 1495631.532 1622090.456 1355773.676 1533342.302 1160958.115 1323321.29 1562874.741 1668236.367 1496185.59 2070234.758 922205.1997 1884243.094 1170555.685 1131147.909 850489.0878 821494.4723 208726.3376 781767.3092 616768.4474 1312969.233 521952.5185 815426.4017 877602.504 1281442.541 767854.7584 1241569.852 789815.0226 1246373.951 1154767.248 1220123.944 831635.4739 474727.4197 177745.5853 539797.4931 688650.8947 699601.5823 769734.777 0 237951.9335 214508.5238 1313380.127 1315308.261 1990180.326 2585752.862 2376524.756 2291800.729 714738.0838 800605.9225 621785.9483 632050.5237 715716.1444 623007.2588 640162.2269 1115480.075 609160.6787 687004.7511 674908.6844 634702.232 1552413.473 742783.624 743242.9203 746662.6529 732086.9559 728561.2561 1220404.28 1128248.638 1173886.933 1576866.886 670355.2619 693797.0847 2072321.333 724501.6087 667432.1512 617096.8245 636052.6009 678677.6341 815059.5201 760839.1544 587019.2463 671160.6119 656358.7463 712827.1962 659815.4883 684211.9641 811287.0909 653278.1084 666268.7272 769751.7793 2068952.211 2247130.056 2215664.151 2467713.141 2068002.797 2230011.751 718849.2046 687060.211 612430.2955 679435.9 788539.1101 627683.3974 615048.5157 722523.9716 567313.5046 591907.5261 702154.2709 785441.1505 691488.7477 1186455.565 959277.8294 1597430.639 1818357.201 631271.5501 664934.3277 670273.436 1230000.229 664257.839 760241.5745 758337.9235 792497.2408 698020.2979 689114.6906 716093.596 595191.7815 762198.9863 660902.6494 835412.4569 724033.0043 689226.692 617098.8886 1158505.233 1049307.942 804323.0989 1312478.831 2130865.469 2250416.919 2364279.444 1296134.462 - - - - - 102.0527 289.4 4 102.055_224.1 13318982.57 8023915.493 14545021.21 5655024.095 6517965.391 9495151.271 18622841.09 4579168.465 13624078.59 7177470.755 3530078.911 4565729.384 5027724.975 14255576.43 10038912.69 18508721.84 15219504.16 2644232.02 4754695.66 1875507.798 18053770.73 7047656.815 4203887.216 18130556.91 9811984.971 4863792.809 2911688.985 7882381.136 15667311.16 18831183.23 3267911.816 12272366 7010691.417 11897434.03 898704.2545 16449871.86 15053479.99 11380210.84 7033681.643 4328497.333 11309328.74 17593116.5 8998539.574 13454664.93 8261718.451 11106339.46 8566512.172 6116073.035 11431635.14 13525142.96 11084549.26 14440576.44 19891108.66 25769384.63 18495317.25 25240553.52 23271780.74 4890717.059 1415467.318 21980210.18 11242054.92 3335673.229 21088655.75 8026627.691 3145464.304 17967328.07 10204728.5 4475271.1 7256697.514 5377696.659 11820099.09 4684339.839 13756708.31 4018595.814 5987798.955 4032491.338 1519679.699 13700629.83 12034635.56 6863600.322 23041046.88 7109141.319 6506197.79 5583371.443 7572216.172 6362674.045 6290808.171 8682179.151 12020952.47 5915665.443 6133076.767 0 2860893.023 10759512.55 10669450.41 4700665.246 9175433.829 24251500.7 14266030.05 20606181.91 1170095.796 7071881.599 6656311.495 17449013.18 14434998.41 8908023.752 7669181.081 14712440.91 4361135.645 13639401.31 13408839.36 0 12714826.6 10934847.55 10599315.27 10890982.64 0 12378599.54 2550231.15 10257157 5309794.948 13870574.66 0 7802441.09 12020276.73 0 13269211.08 11413394.31 10724757.02 11369992.65 16099270.49 6303876.578 8174642.246 10007833.52 22730327.79 10061133.23 14077818.05 22948450.77 0 11381909.44 10619046.43 8612754.691 25987247.74 20285584.45 17085445.71 22995033.49 19092899.08 11076245.97 1260807.125 519137.2638 0 6668135.889 0 1667153.341 4234289.011 10437106.57 17626316.4 11133116.44 10507033.63 18152065.88 11096548.15 21653234.7 12655565.42 10371651.8 4345351.188 5939823.45 13861794.66 3921150.825 132362.7986 17642486.67 17310362.45 7256208.411 2985283.784 5301343.575 11925958.34 12813153.15 13797196.97 0 8550771.399 17847827.42 5117249.691 13414516.98 32651034.78 773482.4028 18390747.09 2468169.844 20000100.82 9330293.838 14867335.73 10511138.46 16924598.8 C01234;C02926;C07509;C08267;C11106;C17234;C19456;C19777 1-Aminocyclopropane-1-carboxylate;1-Aminocyclopropane-1-carboxylic acid;Homoserine lactone;2-Aminobutan-4-olide;Diacetylmonoxime;23-Butanedione monoxime;L-Azetidine 2-carboxylic acid;Azetidyl-2-carboxylic acid;(S)-(-)-Azetidine-2-carboxylic acid;3-Oxobutanamide;Acetoacetamide;AAA;2-Aminobut-2-enoate;(2Z)-2-Aminobut-2-enoic acid;2-Ammoniobut-2-enoate;N-Methylolacrylamide;N-(Hydroxymethyl)acrylamide;L-Homoserine lactone M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=PAJPWUMXBYXFCZ-UHFFFAOYSA-N;InChIKey=QJPWUUJVYOJNMH-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA 102.055 224.1 3;3;3;3;3;3;3;3 102.0743_78.9 0 0 0 0 412821.0751 510144.9622 466531.0824 399490.0247 522076.9247 1791432.329 592661.936 1849053.505 3779484.347 257066.2551 337272.2592 932948.1225 882077.5757 1166864.275 1614844.499 1274180.233 426684.2377 0 1205055.391 1314982.416 0 0 1324229.675 0 1266380.348 0 947759.3814 238237.5979 735122.1616 1855121.37 778346.8559 1765881.773 1177843.071 1882900.569 689689.3468 1049947.121 1168882.389 1683722.599 4881643.314 0 427756.912 620175.3197 0 0 0 842915.8021 377554.1569 0 0 219171.2882 0 0 538989.5269 753769.5688 622187.3364 1215738.848 0 1530184.356 0 0 875785.3073 546771.3366 2405909.209 849367.1283 890092.2814 956814.5789 0 2228530.904 0 292361.1458 877199.7534 806055.7191 2173409.403 756514.3238 2589502.662 3473965.206 667204.3548 0 0 1316038.659 534027.8813 3456698.945 2320103.324 650417.0817 0 923030.2135 1091693.52 714068.0257 493311.107 0 779095.5365 0 580526.8998 0 0 389048.1391 472829.0906 411986.9475 898305.1528 669967.3893 1880994.252 993535.8221 823039.6484 0 0 3743807.238 1212146.785 1539053.698 732883.8315 1326786.159 792448.9053 2760347.251 690358.9992 927150.3178 669499.1636 1165384.553 0 382551.1894 1351933.814 814195.1971 1188401.824 1463474.344 873393.31 864518.975 1297487.922 1676957.202 1877082.458 826545.534 1215641.482 592826.9994 1495177.442 571337.0562 0 673583.3207 963434.4074 0 618901.7584 449806.5793 0 0 0 729988.9421 0 588010.707 228730.3421 296805.3716 0 0 2208475.551 690063.3328 908579.5412 539734.2112 2048054.391 1582258.707 1138720.684 1170056.032 0 1064769.154 3176699.03 2763673.205 0 910209.5334 1200572.719 825575.907 261093.0566 826740.9139 879950.4739 1393821.728 560371.7534 998763.9682 1129756.1 999262.1669 0 685244.4204 1160494.209 648936.96 1441048.266 985326.9673 677197.9887 707384.4878 800388.5994 572472.5944 0 0 1004600.672 0 1337305.057 - - - - - 102.0743 78.9 4 102.0788_76.3 2335807.73 1301220.549 0 0 660805.7798 0 0 403556.6738 1395446.429 1066541.59 826851.3009 1366877.883 0 714744.748 0 0 0 0 826660.1457 0 620009.901 786196.7663 845777.1538 1059260.238 0 0 1150661.364 713082.4643 0 0 0 1866030.464 458777.9569 0 0 1475165.802 0 0 0 597637.5075 2240451.096 0 0 0 0 0 278502.2311 0 337032.7552 369207.3388 1154504.193 0 0 0 0 0 0 0 1991910.438 0 0 0 0 0 426618.734 0 379913.0592 0 1254262.145 0 0 0 0 0 0 751097.3726 0 0 0 0 0 0 0 1219007.781 606594.4401 2030046.587 471813.2481 422916.8896 991712.9455 992889.9072 0 2010703.457 0 0 312245.0235 0 204172.9623 300895.932 0 456776.5057 0 0 0 333459.049 1324830.71 437728.2505 0 0 757078.517 692571.6529 3355150.924 0 0 0 0 0 0 0 0 0 0 0 646927.6798 0 0 542488.393 0 0 1985088.977 0 0 0 0 0 1020497.533 0 0 0 0 0 0 0 0 0 0 521579.422 0 0 0 0 0 0 496155.5446 0 0 1271910.738 0 0 0 1124567.395 0 608931.8006 0 0 0 0 0 0 0 0 0 0 0 541730.4506 947857.3826 969872.7727 0 0 0 760729.6677 826453.1218 0 0 693347.2394 0 0 0 0 578259.3836 0 997720.6177 - - - - - 102.0788 76.3 4 102.0913_213.8 96575549.21 0 38537358.43 8147930.317 0 3985017.217 38421474.64 0 2934031.653 0 0 4496164.945 19909264.42 0 0 20122241.54 7380701.329 0 3204314.027 3707457.264 0 0 3370706.411 3873709.227 0 49350723.12 0 3241853.261 0 17919802.25 31983604.6 11743906.55 0 42448742.15 11433032.65 0 36356830 13395228.45 26165395.43 10760028.75 26820650.57 0 19926590.51 30019701.06 0 0 32879147.06 0 0 0 0 35688566.08 0 0 7862501.993 16084624.36 57391812.41 0 0 20345087.48 0 19166997.03 30159472.18 144769101.2 50554727.91 7124533.009 23240423.18 15219815.06 26890549.74 19808455.28 33245433.96 0 22853257.8 18476936.27 7420472.131 0 18227506.75 31573956.76 7508631.515 8615496.924 52265809.78 36911085.02 25762842.76 31102493.29 19175605.58 0 0 7192625.301 20084532.86 31977457.15 28349291.31 21393410.52 22479381.03 30675755.62 18521660.19 27471164.2 22920871.59 0 0 44681715.36 0 74502207.78 39941476.09 36664264.58 30049219.1 0 0 26761987.17 0 31321454.47 0 39415745.08 23056273.25 0 55054587.76 72105446.24 0 0 0 0 0 16770586.5 34872663.28 57473894.28 50158132.19 0 36035742.95 59392685.99 37782580.46 35042503.68 0 0 0 29066596.2 48017612.72 0 0 51643171.43 0 50990519.14 0 0 86652466.61 63588947.69 0 0 30818054.35 61014182.83 57288886.28 31180844.99 0 28154691.69 22058390.17 0 45957943.28 0 49146933.62 46823210.32 24428072.03 35805607.03 23289530.46 0 30292965.51 27686768.72 0 33178122.88 34643374.14 67428921.41 71333312.25 0 0 38245803.24 0 0 0 0 33400435.14 0 42773022.51 0 47623017.83 45017895.52 58665920.85 6403566.765 0 21522727.44 36271772.94 55183082.23 34019104.76 49814696.49 0 C01842;C03982;C10974;C12455;C17255;C19491;C20312 Pentanamide;Valeramide;2-Methylpropanal O-methyloxime;Isobutyraldoxime O-methyl ether;4-Methylaminobutanal;5-Aminopentanal;3-Methylbutyraldehyde oxime;(E)-2-Methylbutanal oxime;(Z)-2-Methylbutanal oxime M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;InChIKey=SZBGXBOFCGNPEU-UHFFFAOYSA-N;NA;NA;NA 102.0913 213.8 3;3;3;3;3;3;3 102.1044_96 2554162.833 1606862.139 1854102.399 1736555.19 12201471.39 12030806.73 1907932.408 2767017.906 3887878.863 4986349.056 5112071.861 3592008.421 3455831.899 5310287.753 2437657.951 4644132.148 3245641.884 2273956.086 3372871.423 3214151.682 5193845.841 6975534.77 5559058.361 4096578.093 11600911.12 11601216.85 2885813.339 3975320.806 4266458.727 3399017.836 3416754.377 4031358.924 4070775.74 3634713.58 4318755.074 4196531.48 4216244.341 4620493.161 2995210.43 4331532.278 3758664.512 5598411.17 5109989.072 4759085.968 10614042.6 11232525.22 1849631.91 1543520.069 1159588.544 2176213.81 11128226.13 11106523.03 5646497.15 5619644.04 3835327.528 2297424.214 3115632.723 2580834.092 3276639.979 3389141.266 2075229.395 3440206.592 7471692.279 3093518.621 4244931.898 2340601.466 2081139.288 5218400.84 3081759.512 2706256.842 2868550.65 3860718.215 4716608.395 4460433.231 3442446.445 4674126.091 3000993.501 1957684.764 2392349.887 2481226.772 1873731.289 2703345.744 4163178.93 3690212.087 3725860.589 2601613.764 3830965.859 2759400.372 3920628.233 6730114.704 3587035.698 4573687.299 13172632.93 12824061.11 8267806.595 8635558.663 1723459.209 381680.8155 2259530.916 2242603.758 3832635.661 3881587.608 5332184.244 1972496.446 2988682.356 3693095.442 2733718.01 3350378.404 6438070.987 4100586.789 3706896.382 2418373.075 7880957.653 4553661.668 1657925.924 2239182.556 3828252.497 5442792.356 4834155.549 4134282.123 3208491.969 3232057.216 4811191.45 3213622.841 4816981.845 6065790.265 3323886.287 5479223.908 8745951.135 4148497.285 7371933.167 3274895.837 4409320.339 2438049.492 8983524.42 3966258.796 3609617.234 5504599.429 7614410.652 8791865.67 12898311.46 11741413.47 1233439.728 999280.1922 0 835979.4834 282417.9426 259720.5655 1644093.713 1673299.954 5150267.51 571134.0206 1541584.859 1372143.641 5800522.12 5563050.909 4174593.155 5243701.585 1829665.65 3591037.565 8047964.403 9147872.505 7258514.654 5906069.66 5409712.602 6204294.181 3704361.502 1654106.213 1448941.2 6917514.741 5998683.337 5004757.743 2507003.81 5732179.263 9395199.785 9663783.097 8120407.51 3755446.026 8002230.931 7260461.794 7988202.697 5448454.661 4691463.196 5883305.365 6588655.67 6744460.385 7032836.224 700184.5616 243994.3952 922458.4285 3094123.87 - - - - - 102.1044 96 4 102.1277_35.7 13791036.7 14083001.21 14057239.98 13047239.12 14930675.55 15100247.69 12848804.34 12525368.36 18559858.01 16349893.07 13669369.66 15057684.92 16745601.2 16018907.31 13849395.32 16449364.6 14569935.22 13768979.16 15393102.52 21952168.98 14555087.79 20476072.55 17436751.22 17346096.58 23147278.84 20023090.97 15645023.95 14546691.66 16778660.49 21250668.32 23573515.68 16577463.58 20441886.14 21883345.16 48348438.93 21337364.32 27507712.09 26922350.98 35026534.55 36839746.93 26429716.41 30496910.78 35707831.74 26745616.73 25255288.06 39433012.79 40786252.94 37556595.25 36692405.4 27360745.93 25032823.02 26692977.93 18561460.94 18628242.1 16035566.14 17359038.33 15394400.99 16396156.03 48820083.91 34444013.76 30306434.01 29569698.74 30600519.62 14654977.51 17802420.67 21382109.22 20339321.91 18280071.15 20792491.73 23683164.35 37377435.83 20678513.03 17731275.65 18484444.86 22101550.62 15572395.27 19533801.86 19299733.86 16372683.16 24185898.23 23693565.04 28395915.15 24191293.18 28647393.2 23033956.07 40888823.18 31745527.69 19551452.36 19283846.53 19624754.53 27838707.34 25792110 19997927.94 17269803.13 20466284.37 21457360.34 20527121.59 18989393.29 13212273 15728967.87 11029428.75 9989629.328 11755497.57 17954826.99 13955506.17 21132823.82 18528140.68 33842962.36 28851249.93 31165657.82 23197146.65 14478610.09 31693113.38 33238511.35 19414629.18 20991930.6 34291529.71 43054270.89 33042654.04 19924139.51 15406898.33 16367899.51 26176757.38 22424894.31 17272714.99 47039173.87 25522396.33 33244769.91 21774176.58 21085676.81 26484554.53 22121771.25 28293738.54 28281381.32 26822324.9 32029907.58 22137108.62 17583243.3 22230206.7 19357484.41 18879912.34 31823798.21 19890180.46 16770565.36 25356562.1 30917826.52 18336453.74 28110326.95 15520444.18 17848888.33 22795621.75 29913651.98 19074922.37 19339722.14 25834508.84 24481243.56 24649980.29 33243661.21 48806170.41 23311290.26 27698971 24291583.49 35320377.82 17703674.12 26233583.14 23952587.2 32093870.02 15398234.85 15068020.76 20875700.68 20703180.18 25642403.66 17433361.95 20405594 20512470.9 24997773.45 26423311.81 13692606.84 23724849.55 24986046.86 18116822.9 15072937.75 31013649.27 33484398.09 14209659.51 16130734.71 13801093.87 12400199.89 12479311.56 12284514.02 14174694.34 C08306;C14691 Hexylamine;1-Hexanamine;Triethylamine;NN-Diethylethanamine M+H;M+H Multiple InChIKey=BMVXCPBXGZKUPN-UHFFFAOYSA-N;InChIKey=ZMANZCXQSJIPKH-UHFFFAOYSA-N 102.1277 35.7 3;3 102.1343_10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299817.1698 0 0 0 0 0 0 0 291168.9777 0 0 0 0 0 0 0 280904.1098 0 0 0 0 0 0 0 0 233634.4205 0 0 0 0 0 0 0 245619.6497 0 0 0 0 266266.7138 0 0 334558.1905 0 0 0 0 0 0 0 0 0 0 0 200770.4939 0 0 0 0 0 0 223362.5369 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217719.4456 0 0 0 204877.5146 0 0 0 0 0 0 0 0 0 0 0 0 0 207446.1498 244527.1182 0 0 0 0 231995.6385 0 0 0 0 0 0 0 0 0 0 0 0 193957.6899 0 0 0 0 0 0 0 0 0 0 217037.152 233616.1872 0 0 0 0 0 0 0 0 0 0 0 - - - - - 102.1343 10 4 102.5091_155.5 1832775.102 10023664.83 3775977.581 0 2149843.946 5360262.43 12998915.43 10363016.09 8472053.12 13180337.46 19155383.46 27338721.33 41772563.51 22082444.47 24728713.39 22870772.88 18504739.74 20942027.48 20895125.45 13744407.5 19557464.28 17996388.67 30518894.81 21892988.05 16367623.55 17495946.5 26790261.04 17430590.15 23626107.69 19307608.78 16540366.23 23272826.52 28127152.76 24216643.95 32092415.46 26485364.42 27147422.66 17395289.55 19932423.85 10580860.18 21458543.81 15941726.79 14550334.53 14180134.92 15343254.79 18548778.41 889213.0382 624380.3449 780806.59 0 352969.3439 459237.9151 7958943.034 17766717.11 20602415.11 19001550.76 16212321.64 21061052.63 22566610.38 22801426.59 26481042.19 23497804.93 9978669.614 15883001.53 16704938.1 21509508.09 17357448.93 13166309.3 12390256.76 21218893.01 28092517.95 17491619.56 14182971.6 12916211.96 26467506.16 24789994.49 21720728.79 12240574.55 15600259.91 20967150.03 21645894.51 21943505.77 18430699.83 23906185.67 25456391.56 20229122.77 25306941.54 25085606.73 26563437.88 19708679.55 26094616.91 25896500.43 24880533.3 22337380.05 0 339169.7794 0 0 167260.9968 0 10185930.51 15051613.22 5048190.261 22294434.63 13243106.87 25576939.96 24713214.7 21891219.4 22093241.44 15302759.78 15679359.42 21514721.96 11761562.07 17775732.62 21989749.64 8410945.062 22422562.61 26742783.61 18751847.9 26028531.2 24878488.17 24351833.02 27496365.02 27969930.71 21090943.48 12265927.49 25131282.79 22623232.58 13217766.86 24303929.77 20108020.93 25257264.23 21310358.62 28454818.2 13624935.78 24842936.11 16990840.81 25334818.56 16706026.48 19277484.89 23214402.79 20763452.29 0 0 0 2360826.433 2401866.509 2491238.597 12378319.39 22196492.43 14538547.3 28103870.28 26480506.26 26714148.99 21088001.16 8641881.609 16935280.52 17947851.5 26856390.24 22598434.53 27579015.35 14352107.86 14150485.3 21586728.51 19065291.58 15006794.71 28300930.79 28293226.68 27277367.18 21408531.82 17550610.7 14187250.67 17189199.2 8372679.221 11067706.56 28828543.79 13368475.6 31274247.92 14808590.41 21359003.92 19587361.25 18879795.09 15052709.07 21151810.84 14293420.49 21453679.83 21370191.82 2165913.922 2166848.349 2989411.909 8194124.093 - - - - - 102.5091 155.5 4 102.5092_17.7 1260314.061 212005.9834 186529.7129 155433.6835 238718.4156 285721.9246 293083.558 217163.3957 190916.0205 257527.1372 142225.0705 160633.3327 235639.1916 262456.4254 237335.6672 173187.8393 145608.0836 143945.7137 196157.4547 170945.6727 285683.7533 203449.2957 217458.376 167506.1932 246434.2061 143206.6819 118170.6232 171804.6391 135985.085 152769.3744 167605.1223 168677.0798 146319.1081 250844.9071 143928.5479 304199.5274 145860.1495 185406.9356 194394.5747 184249.6009 165455.1088 136875.8985 146759.5458 129254.068 192952.1977 192324.5176 151370.1378 120709.577 136615.0238 235700.2874 199044.4775 243230.5111 267915.2846 344976.7589 170841.4956 187729.9044 222941.4418 281785.9254 169519.0165 199574.3713 311544.3592 250159.1979 319114.3847 1388502.742 143624.8009 201746.4849 193852.4733 198222.7042 215809.2355 213391.6778 208594.5068 156245.9325 282127.4243 200497.5063 171672.8213 183292.5411 129136.4371 171007.0709 128395.0633 130056.1226 162426.8772 149120.8904 147826.5379 178213.8392 190283.8493 155502.1706 166395.6414 190860.1785 150360.3166 153568.0714 154501.8202 142671.4166 164915.0166 186079.9896 129233.0226 140517.0811 111938.9015 0 0 0 547144.0613 321159.739 168877.5796 243068.2944 421971.589 430806.1434 349976.6128 192228.1621 293820.5972 202595.3421 179834.3154 184162.1162 121268.4767 298001.2836 190520.9753 141117.9539 224950.1571 279155.2589 198903.2076 581090.1806 622713.7001 337826.4931 217197.004 187703.8427 540972.9379 228756.47 149106.0511 418336.5437 125531.5032 57739.17076 134158.5603 114730.6649 120609.2061 138287.6468 227412.678 180166.9698 153655.6215 237399.9952 471284.5851 183606.5944 264993.8426 328439.7104 0 29998.75778 54862.20421 0 286237.1773 0 327677.6176 426811.6743 280586.3069 241893.6472 216654.2512 171981.6391 224740.1113 173910.5159 157466.1898 223599.7281 172802.715 202176.8147 211245.5765 154368.6917 240354.6729 198178.9569 198372.279 161546.5895 236509.9523 484028.5019 329411.0001 590935.6279 0 160948.1599 96213.49161 180259.7352 524101.5684 302816.1772 151942.3906 244279.2203 256465.0296 161169.72 312835.2584 133866.7735 391921.378 128137.7054 179816.6149 187869.3496 184604.0523 0 0 0 140941.4938 - - - - - 102.5092 17.7 4 102.5092_287.9 5476978.721 4354869.27 3636711.265 0 15130247.14 18650284.92 13895368.21 14182812.01 15352762.55 15431593.96 13854910.49 8260411.697 15972744.06 11161695.2 12399028.34 16807777.66 9169154.44 17040693.91 12357634.97 9973239.772 13562444.29 14214520.25 15210731.56 14097337.02 11716120.86 17979241.5 7392994.821 11971134.63 12573372.61 8611001.962 7175834.068 11757962.96 11568915.04 4579192.616 8594546.257 17993501.4 17989412.72 5165615.343 15913401.88 3639417.502 8809681.343 6297191.093 14526934.36 7127348.928 8625671.86 16812347.17 5278746.138 2276927.106 2549286.028 1512824.894 1055747.636 2157791.966 15378864.16 8426007.176 8995592.439 2758359.624 12821398.04 13367227.9 13524348 14792829.81 19486011.78 14081867.49 10255683.09 12541580.54 11134647.32 17866703 11832391.17 0 17035469.08 8275430.131 13626287.81 12321683.84 12727851.72 17578739.45 17375587.83 16754359.87 15741505.8 14975133.38 15422885.61 11924460.53 10469375.63 10950411.49 15475423.27 8973254.796 16565773.31 16629581.22 17380420.13 16977729.97 17190139.77 12917660.48 13348624.72 5209299.583 8608712.167 6525394.303 3006606.069 242746.3944 3198362.052 3575492.472 2632029.445 1297555.452 11389070.11 13472339.87 11091461.52 10332642.74 14584773 8910489.742 10016049.85 10428045.09 15179602.93 12935649.5 12001588.75 13028501.96 11687136.07 4761912.294 9400475.894 12350372.41 5866354.419 10675444.26 14600941.53 18954364.8 18935139.89 14735324.38 14201512.43 15024742.29 18205674.75 13347181.32 15413802.75 13684138.81 12903586.16 14130760.81 5611896.779 13532316.04 10215399.03 14770776.9 15226584.41 10790133.09 10208559.46 14750677.47 5310521.368 14124666.91 14214693.28 13603200.79 1275063.097 3403705.882 246235.6885 2680163.865 3854825.792 2458368.35 8930242.869 13873228.57 15826675.19 18231234.42 17680183.75 17323569.25 5501877.251 7592798.913 15712514.58 19036771.03 11702590.11 17328081.78 7512348.92 16797131.55 19179926.85 14912175.85 13637546.58 15859967.67 18215137.66 17041587.89 16288316.78 8415675.576 11578702.16 7096994.748 7377329.526 11765225.41 12369512.72 6624025.016 7938529.386 7821770.857 10742905.61 7956687.16 7427198.352 11954864.52 11255825.08 11013201.3 7835183.519 17365345.78 7574785.468 3024526.516 5849484.409 4153710.505 3755189.17 - - - - - 102.5092 287.9 4 102.5324_291.1 5944052.218 0 0 0 3595258.416 2853672.521 2500518.797 3470002.442 2708236.383 3993358.384 4891334.005 3513845.717 4149572.861 3882374.37 4039928.522 3428241.499 5565370.132 2660126.187 4467903.822 4803724.579 5323238.811 3765823.01 4770863.641 4429121.081 5093777.419 5148256.148 4829945.157 2822457.858 5353438.819 4139091.826 5146933.344 5453787.034 0 0 5331897.29 4768576.795 4927745.546 4875104.178 0 4673527.026 4746741.404 0 597949.791 5953066.187 4990265.767 5428896.146 917211.7412 1110011.287 859119.2296 3626457.616 4356655.018 5113001.117 2536044.851 3727825.929 5224138.583 2128205.829 5908801.471 5247955.917 3906585.301 3870614.879 3909051.261 4027683.219 1861526.006 6187295.826 2986874.531 4396434.893 5616407.019 5911891.696 4003506.684 3601153.935 3834402.512 3874267.989 3854693.901 3641635.145 2102689.381 2178664.281 2275617.593 3743963.528 3790179.01 2310256.91 2452822.082 2721429.477 2628876.577 623973.1478 3698096.237 2120198.548 897395.7567 2326937.301 2034438.53 686401.9226 5124774.912 2086316.993 750141.4353 4869783.005 5727578.341 5795201.623 5857069.164 7839439.005 7845719.822 7584202.66 3621356.172 3850904.944 1927686.05 5497495.351 1925190.236 5264810.544 1957463.693 3543574.166 2110395.802 1852695.829 1906332.041 2046048.649 2093164.749 1981674.209 1989853.3 2053099.831 2114793.388 2030851.612 3972956.339 3635704.479 5846092.424 3696498.577 1857366.646 1913796.043 5436369.597 1931304.176 3685376.916 1924633.628 1770921.359 1758268.764 2071093.202 1900424.512 3579570.004 1827683.811 1849574.837 1913898.199 1994299.166 2065755.925 3610587.158 1960978.614 1998793.66 2123437.427 6863777.222 5417087.387 7936179.613 8571983.217 7712840.073 7912613.369 1975378.843 3980480.734 2156372.492 2011432.479 1995584.475 2398285.216 2110977.115 3732099.971 2173635.217 2368927.358 2097807.262 2304805.448 2243837.285 2111885.659 2025764.367 2036556.236 2120591.66 1974706.488 2040624.562 1897230.441 2214100.398 4173541.351 4211345.684 2700112.304 2313368.609 2323612.052 2508226.999 1790605.363 4006777.388 2145181.074 5921481.638 2158591.945 4112755.46 2010797.143 2374965.268 2178484.939 2456490.328 2513353.951 2382439.625 8204955.072 8117608.977 8626766.606 2000886.457 - - - - - 102.5324 291.1 4 102.5355_280.4 52428723.19 35859624.29 44819357.05 0 23673823.78 10165196.7 22820702.49 21794667.25 11209593.34 19787390.61 21327970.24 13799036.37 15246433.88 14713490.31 22348005 18503533.28 28095899.46 32816771.88 19944430.62 28978813.24 29861432.8 17303210.26 28720939.23 17021123.84 29045966.05 33227831.81 16952933.24 18973923.91 30489624 33986495.93 32044407.59 28464759.09 41323794.16 22328380.82 31167702.92 5793959.68 42348350.43 42674409.38 29628110.72 29695503.31 38636307.95 17606445.12 28756693.47 44822376.01 32260881.52 17363916.7 10705205.59 14789784.96 10634122.22 26800288.25 18055018.99 33050725.27 16256318.84 26731187.22 24189148.18 29419279.45 20627017.35 37893898.82 25849022.44 36909477.53 19661472.33 39101534.83 36638859.94 55078336.62 52481493.18 44867884.69 37908367.95 38456527.51 35736813.95 36936432.18 7630049.841 35052613.81 6941966.072 16831100.72 34437905.91 22627741.76 0 17491503.91 36078810.53 34648552.96 38008585.78 42172532.27 25558018.49 2469008.367 35213287.73 12176439.43 14958729.39 23478874.57 26344732.78 23275494.36 35340268.41 24026673.62 23794822.98 32329787.34 2651290.219 39918589.67 37940033.12 20804409.23 45971149.43 10256911.11 42853873.69 42896791.41 19561727.04 41461901.54 8533468.57 30646360.86 29553499.85 8262408 19166486.06 8489785.954 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0 0 0 864418.7045 207935.4 0 0 286553.0114 422216.8682 444513.3768 626979.0378 521032.4567 0 0 374715.0822 311311.6123 0 0 0 51965.57225 0 153703.2167 196819.9397 486374.3168 593613.9982 287028.2413 236373.9934 4186332.456 642114.5868 423838.4736 486487.3995 235377.1698 192875.051 162052.3924 523648.6241 414107.7105 319216.6558 0 404607.636 384807.7099 554676.8104 222870.7927 301164.705 300141.5896 205683.9242 0 2291101.522 0 0 0 0 0 0 0 0 288731.9569 393543.7595 0 273571.725 0 0 308966.7735 279604.028 266926.3329 426739.2943 0 291485.0616 499803.3494 286584.8514 0 0 0 0 371022.0505 0 388982.8131 0 268944.6696 288397.6753 271541.987 307794.9195 0 353984.7061 3266130.906 380804.6502 1809637.152 279670.5202 361194.0368 336943.3377 0 280593.5552 0 268371.2458 0 0 0 0 0 0 0 0 180526.1752 0 273085.5638 0 0 0 0 346146.1178 243634.8722 0 281272.5097 5233082.929 866576.2927 0 145921.5999 129986.4116 106261.3319 273253.6746 0 0 24149.80293 0 440913.6646 1743516.739 0 204396.3956 663907.8576 396704.5603 154668.9152 91164.42584 233861.7275 0 288650.2015 33783.61249 70735.17619 53111.05481 0 165443.1522 0 0 2154048.637 400175.0641 0 0 0 923796.3637 0 0 0 0 463283.1426 0 156326.3057 160873.7455 2990767.261 463188.9204 0 230375.702 199864.0613 323915.8326 0 0 0 370510.2819 0 0 0 256325.305 203071.8201 176010.3504 230625.8554 245853.3648 328937.4803 654669.9799 289253.1048 450226.7261 0 219713.9903 244432.5111 207210.3001 201268.9902 165321.6549 294306.6022 66343.39658 824353.4083 0 2151586.553 0 0 - - - - - 102.5707 102.6 4 102.9544_109 0 0 0 0 646399.2142 268545.6223 235057.8365 539885.02 477760.6611 780741.176 277279.2257 645907.3259 0 652233.4556 0 0 0 189649.3302 655290.9645 143762.7688 335306.8417 0 132260.2842 0 637356.7942 461182.1434 221256.3006 0 0 0 0 0 374560.9492 568136.881 0 0 91880.08019 330776.6588 150739.9309 0 446162.7882 0 0 0 0 649686.4039 0 0 0 0 0 0 767207.3813 1046982.068 809100.0781 290133.5559 359569.7778 440320.3254 493005.7748 448130.7836 812416.0741 643184.6616 494377.3674 872177.5754 243051.4041 507190.7231 331333.8873 359828.5936 1149199.881 424301.3317 510280.7479 362657.832 784865.98 515680.4087 316681.2312 787331.9565 138420.1669 172112.2109 0 0 0 0 0 0 1333536.549 0 458878.2107 0 242699.3094 0 540915.6118 58158.3477 0 0 0 0 274694.5987 208720.6471 668734.3739 480438.8584 308980.6252 316303.0225 0 286084.6124 171328.0659 261016.4382 295890.6007 207529.9641 195197.1176 0 0 191577.5221 0 2132725.659 3038179.638 273175.1458 444327.1796 0 202110.3774 287739.3492 304829.8165 322284.6088 238134.6895 291233.8974 179982.0027 0 194324.164 251079.2216 1364693.045 0 0 357535.6961 0 450064.6147 166561.7679 485152.4986 209170.5558 301298.0631 201982.0018 255569.75 322165.2671 234706.112 256941.704 241800.0485 0 0 0 0 338745.5027 381317.0793 204932.7384 325959.247 314164.505 421974.7645 392096.138 441103.5607 372803.2136 108570.6969 571546.0775 0 214945.6785 138246.1306 0 0 0 197825.7656 301686.5515 369251.9756 378984.9984 0 232882.5784 0 237443.879 0 268759.1888 153737.6901 294816.7776 233669.7752 423157.1053 297685.9284 1021918.16 0 297432.4291 207683.2898 0 136054.8515 140088.3564 199012.6031 0 0 538042.58 C07308 Cacodylate;Dimethylarsinate M+H-2H2O Unique InChIKey=OGGXGZAMXPVRFZ-UHFFFAOYSA-M 102.9544 109 4 102.9703_289.2 839184.3047 1158312.217 570870.0797 851079.7532 482686.2007 717976.0744 743358.4857 831562.5357 369659.4115 447338.2155 631003.8714 725714.3234 449013.5387 786379.0934 982543.0527 1042296.154 1326621.832 1037043.19 626951.5039 677302.3965 600119.6269 663144.9634 973833.1901 443973.6482 853219.5759 717873.2311 640168.5742 1107562.736 1115881.396 945514.6306 1135833.851 645888.026 307742.6236 528852.3364 554374.8078 491123.8978 644948.5154 971622.9112 793708.526 738159.5006 290457.5606 677789.9079 831331.5644 900945.4072 751540.7792 575217.6245 662916.8331 822988.4717 689923.4301 930938.1555 868741.3681 833099.9286 727575.6551 1008302.096 714999.7787 1200965.129 1177819.527 857854.3888 584706.8445 648475.3744 780693.7738 420708.2637 1017653.803 710855.1551 581368.7475 703722.2843 666777.6218 691215.797 504396.6125 400677.0996 515563.73 424472.7 337911.9676 767418.1977 671051.0186 607688.4953 634170.904 1114265.942 1213325.093 1332800.114 1362019.678 1399033.73 1097302.096 707904.3458 694316.3576 312425.8565 381811.6713 578411.8061 577390.0121 453985.6347 755092.4446 480896.319 406950.5145 579157.3349 928006.7105 935532.0328 639087.1983 969067.9148 833108.7578 733557.0452 1035641.473 830087.9249 479614.6454 474699.8496 465280.9969 511560.2477 653151.0921 1272000.443 437891.9347 837771.7859 825663.3537 924304.595 899880.0792 980917.3533 1325250.085 1431265.612 831864.3709 456524.2706 699839.941 456238.6549 778735.2874 995877.3787 534654.4256 501574.3471 786441.5869 367861.3237 362306.84 685069.6922 713071.8203 841513.3135 1151473.28 841264.9685 790738.753 532912.9685 457111.0949 551690.5843 497218.9929 514470.4093 542736.8555 643214.6323 483994.3396 579138.5951 710580.0039 1201754.954 666462.0767 1327202.211 962450.6702 1071815.824 848814.9606 761096.5466 482864.0681 727095.1972 548887.5714 485115.9814 496735.8843 590231.4402 967098.6313 824873.0676 944952.3518 599701.0827 554113.5881 498509.119 672810.6975 101554.4972 635990.5687 376960.4206 456798.0864 754135.6046 967608.0333 732793.4444 1269745.613 1151732.005 1244142 728235.3777 670280.7562 592264.8758 416266.3022 467258.4645 625005.4269 520039.4128 446415.0858 564550.8289 676927.2572 716070.0391 1036920.84 1084943.45 620725.7675 890667.8521 916574.5272 662152.324 837176.8512 - - - - - 102.9703 289.2 4 102.9778_111.5 0 0 0 0 2688839.934 2989104.917 0 1791033.71 1793081.749 3349377.69 4161735.598 3210091.311 2867749.856 2258245.187 0 3133693.311 3131028.177 0 2818003.399 0 3009117.812 3261492.094 2973862.107 896310.927 3069205.688 3318021.308 1346816.331 0 2557166.219 0 3824304.071 0 1955826.47 2071033.146 3536091.137 2632263.157 2597694.467 2602594.639 1345352.255 1506347.322 1493968.84 3880466.606 3395814.682 2459436.985 2502923.264 2394095.674 0 0 0 0 0 0 1132680.969 2407351.323 1681740.955 1786589.944 4236417.628 0 1719140.365 1702667.407 0 4465328.454 2268974.458 1665641.253 1796187.756 1440578.047 1523886.683 1757684.463 3854283.955 1551409.677 6140638.618 2101981.252 1228002.549 1342647.851 1258758.76 2915442.883 1959838.375 1264654.275 2287504.509 2472431.089 0 2139087.174 2391579.726 1775404.118 1944620.141 2093037.81 2522233.423 2002114.035 2047919.914 2640467.139 1812988.652 1883317.758 1907416.891 1973805.732 0 0 0 0 0 0 847209.2826 829919.7311 2560751.401 1977689.791 2056592.582 1823944.368 3303817.951 2894454.2 3194238.271 1935038.813 2532768.315 8439010.837 3855212.496 2243951.152 1668422.915 1818147.087 2202422.527 2185916.51 2144356.451 2376587.003 876438.3976 769570.0416 2346031.47 2108620.726 3038291.17 3152408.961 2544892.103 2279370.475 2936541.941 2955631.484 3068741.836 2012627.553 3311445.626 2213602.776 2155586.943 2020667.737 1640656.776 1409915.224 1924552.949 1577988.69 1644709.204 1709858.011 3070664.601 0 0 0 0 0 350734.5583 293480.2647 1670986.88 2172742.673 1157783.346 1154282.322 1615411.415 2461846.406 2580026.673 2618324.843 1466441.145 2376164.641 4317562.766 2414564.597 3006005.616 2587810.097 4466509.863 3489312.919 1879871.537 187862.6259 117208.8889 3500825.63 4150989.268 4727819.15 0 3078348.577 2139293.009 3787799.208 3336803.292 2674835.012 5675267.129 2329515.641 3942356.694 3560564.815 2026115.876 1777249.022 1216475.646 1852878.606 1521708.868 0 0 0 0 - - - - - 102.9778 111.5 4 102.9894_148.2 39452.74092 818401.6353 679588.0175 737943.4623 778790.3611 1012135.059 571914.8063 560274.6079 398453.2769 610919.5696 435355.1022 1062616.874 561762.3417 564016.5452 428376.3151 462981.3391 471451.7719 971228.7549 794747.4216 1077346.713 500868.998 535656.5838 616669.1072 499740.5923 475639.3919 537896.8779 865005.3162 454884.2885 497277.7466 580904.6709 1525657.352 566750.3358 722075.944 576030.8504 548257.9845 589924.6728 494810.8441 523258.6091 570048.9087 811344.0279 514487.5288 659731.6687 387892.2217 664377.7217 941770.2351 549788.0263 821900.7365 804714.4266 1000409.955 866731.7965 817712.7392 788811.4969 746474.8249 703009.5781 888317.0215 563215.84 548500.3291 479678.301 610741.8526 553035.333 707455.5186 567943.1026 503455.6035 1484626.159 372577.409 922779.3046 579091.8044 499606.8151 545186.2499 629848.7485 474884.3231 1315662.346 564127.8362 560367.454 570962.3852 505199.0774 597899.96 533468.0023 495820.1411 1426468.407 858461.3875 455005.106 520511.7403 422554.1444 1143959.257 566345.5481 619322.8333 486861.2161 801313.5683 612531.3371 602668.6321 598807.0265 451180.9662 467785.5417 625275.6216 689854.1559 684405.1839 1071526.301 904927.5764 979870.7631 622485.5693 708974.5692 623727.973 446844.7641 481968.6286 686863.9763 551340.1791 506483.214 465695.6455 571103.5547 726264.9015 565575.9065 644715.3388 485536.7672 454067.9942 380928.3133 645574.1268 627282.3015 702173.3165 575831.7476 749566.7494 628509.8721 697207.7933 517118.0675 678657.6666 540976.4141 1393849.52 556599.2963 608410.449 514207.7022 435797.1399 514494.1353 1769116.326 814459.2016 674281.3774 665333.4105 551870.592 611518.2487 645697.9068 571546.5031 502713.5492 470811.5461 610462.0265 659018.0711 688411.7382 707948.5631 692970.967 731945.5158 567150.6603 920567.3449 544190.9382 694739.5856 633269.7641 539731.685 660678.8639 571772.7101 425912.2487 1180744.611 807482.5886 523308.9688 545252.4086 500230.1418 570683.4086 838545.9357 1362782.45 906134.3995 585750.4831 660142.2931 947470.6975 456248.3973 465809.4119 703885.5285 384178.5352 483525.8232 868003.7601 1188762.049 617371.6484 490289.6672 603752.3872 702265.0429 1054657.964 566301.3642 452259.5787 367327.8791 362408.9647 416115.7175 511718.9806 584820.9858 593044.3142 1121027.547 599236.8735 - - - - - 102.9894 148.2 4 103.0108_289.5 648851.9011 0 0 0 1000928.78 651175.5598 346651.9386 385199.4786 1102902.207 767271.6833 571338.0971 721479.8601 992369.7195 726539.0552 1025315.284 1164339.36 832097.2427 959528.7677 597155.4926 455993.9791 708060.4229 694760.1126 1162534.93 798466.7673 387821.9129 826526.4866 637838.8268 622161.4561 808228.0508 1002349.265 804489.9316 550469.5332 1346064.533 774752.3034 632542.4733 506425.4518 849755.6796 761936.4424 791789.6374 615685.6096 404969.6105 455944.959 920505.5418 821892.5881 440489.6847 650252.6688 0 0 0 0 284154.5542 746706.3531 834557.0351 820842.0674 401576.0871 299196.0059 389697.4831 537315.9904 516480.451 811228.9516 615875.4906 813671.8839 1334509.308 830382.7571 461128.4448 832149.2295 874290.3537 571236.7526 972450.8905 979927.4364 1016654.71 846383.1302 1110503.359 865282.3579 876014.819 649120.8795 947823.1207 904696.6395 936604.3184 615850.8658 548789.0083 920501.8244 563771.7948 786198.4928 797872.8552 1174684.469 877465.5137 843183.3453 821602.1793 681026.3856 813891.3349 1211873.096 747078.2611 954625.0175 236490.216 0 0 155961.9401 334148.8652 652167.409 470338.8233 1078907.809 577361.2375 599793.7926 1016727.542 974465.3901 609090.8142 841905.2408 271909.5245 490337.3085 835661.9179 788029.7751 812552.3268 1002219.418 364338.2593 504062.8412 357074.9381 914336.2311 1291935.602 796561.9831 1077511.515 807361.5947 788021.6269 852942.6298 1096329.261 902462.5472 680134.3994 413002.993 959267.6377 930308.4267 520553.184 567890.1421 931143.2401 885788.1306 1439209.8 903311.8051 612684.1415 693927.7098 881216.2864 739776.8926 913386.9735 572483.4678 162296.7443 95084.26382 77429.84881 0 66922.6377 191561.0079 686991.1581 880319.5147 710383.9678 1055441.773 1051715.246 667433.9986 1057528.614 566921.1963 638268.3417 919424.5921 737617.404 937210.5492 869845.8544 849585.9722 1430914.639 1188812.637 908567.7578 760604.2909 874062.9014 1099779.06 839888.2571 1171521.109 619784.2827 334131.9579 615873.9882 609707.3035 707293.6942 910592.0398 930576.0936 1028993.169 942333.6357 925300.1641 998639.2457 632649.4039 542524.954 514821.2588 804252.362 542810.3796 540442.3783 146595.2874 171696.7404 0 180359.0326 - - - - - 103.0108 289.5 4 103.0319_285.5 8518270.515 0 0 0 3669220.845 1191246.097 1671207.051 1159070.88 1325759.048 1154652.057 1554638.814 1485977.25 1400828.079 1134549.47 1807002.303 1737088.053 933851.8646 1616939.642 1242391.407 1644456.806 1604559.515 1152033.033 1642915.084 1482051.886 1839634.633 922271.9251 1299957.644 1240104.688 882579.0555 1442749.975 851913.4464 1563172.039 1187283.81 1499092.566 1747964.92 971508.2063 1420370.669 889009.4065 924397.8755 1545461.17 1426867.751 1270570.106 1486079.364 994765.9694 1945981.193 1704224.186 1409575.149 977008.7545 0 3180747.528 1800224.089 3319553.895 1926117.316 3524932.132 1672023.331 3111732.581 3565602.727 3321807.861 2469100.151 0 351760.7513 2630969.957 1208790.309 4645528.943 4916929.182 2415931.435 3775490.292 3226460.55 0 0 0 0 0 2429679.042 2773117.448 0 0 1971469.116 0 950132.4979 86904.4187 1522916.681 0 1711701.324 61198.07811 2987084.649 0 0 0 0 0 0 0 0 3367420.039 4184596.466 4147039.688 4366070.235 5632192.135 4605362.331 2175041.699 3650292.243 1596510.715 308418.9761 678022.1617 405252.3375 436874.9694 679642.4037 1951164.04 732880.6679 734776.1906 793298.0479 702474.0196 759184.4143 2443615.578 722840.301 804157.1984 793284.5726 678309.6344 2140534.716 871144.0982 1905235.795 663246.1965 779141.3038 566393.5847 832072.845 584299.0233 693468.6826 610410.2657 584588.421 1046975.967 1774558.305 1546956.336 703431.4062 1812928.202 723266.3765 700960.2965 475961.6229 1945318.977 767348.5089 1685729.26 1967082.196 3326771.306 3722701.98 3680893.32 3072654.252 4547077.781 4061755.398 3364647.441 314526.5983 1227805.777 393732.0607 468722.7187 320459.6604 431209.3889 1536866.338 1320896.726 426848.9417 445673.846 516604.8338 539735.5283 1456360.237 3211908.403 3678159.108 4590666.543 432826.5149 521872.1938 449310.0066 261050.4906 1489443.08 752284.3354 3013414.617 1631024.898 861738.9886 1613775.554 222235.5397 430719.44 477070.5056 4114372.377 479929.6865 525146.3748 1721123.132 593178.9072 703099.6173 806555.7509 1696499.353 530142.0863 4695989.523 2874680.852 4453425.208 375590.8593 C14398 Ethylenethiourea;2-Mercaptoimidazoline M+H Unique NA 103.0319 285.5 3 103.034_163.7 847966.7644 0 0 5552410.282 0 2961363.189 0 2484981.349 2744438.033 3089440.564 2295816.488 2501199.67 3143066.006 2701582.572 2584097.882 2457698.7 3184195.68 2223519.108 2951988.202 2502523.273 2868662.509 3101159.62 2196734.686 2272745.616 2539544.504 2881846.661 2852177.281 2837577.556 2923016.64 2484264.665 1809305.674 2910828.728 2364520.588 2606195.882 2552326.043 2193186.211 2377084.314 2357493.099 2203677.707 2025425.392 2343580.258 1770744.313 2205605.658 2054423.752 2510768.888 2681832.284 5454275.197 4974386.687 5470203.242 4993603.374 4969449.243 5109264.394 2649842.423 2846730.75 2650191.459 2451261.851 2831732.117 3197512.926 2733529.22 2968703.1 2367634.316 1808984.26 2479905.575 4020202.028 3901912.588 3889408.032 3361781.261 1915765.637 2597112.899 2412208.209 3379124.657 2717788.227 2567364.913 2246900.991 2643180.582 2592367.275 2369716.932 2509118.724 2408524.245 2498034.354 2601700.771 2882024.927 2553710.965 2484827.931 2254625.757 2565089.326 2589164.581 2153293.559 2568715.503 2057878.31 2515503.867 1938579.301 2288493.843 1809835.233 4080847.603 4341185.392 4293036.991 3488008.759 5156938.389 5322802.073 2316402.508 2288081.879 2543212.994 2875930.125 3084672.033 2766907.131 2530397.402 2171173.059 2295078.983 1840032.882 2373024.721 2233751.301 0 2345514.523 2701066.008 3185282.314 2530957.085 1810899.707 2152469.944 2273146.578 2325430.978 1660475.462 2148757.146 3181429.596 4997295.763 2304386.766 1787861.688 2410401.328 2628333.051 2680343.958 2250419.612 3156699.83 3493024.223 3315392.105 3177920.728 2304587.787 2443110.025 2775998.023 2179054.654 2523696.539 1597313.731 1869579.736 4349319.611 3924377.402 4428619.593 4584199.922 5225654.056 5192687.31 2643263.947 2689265.825 2678000.561 2877130.706 2565823.079 2930902.996 2423701.565 2438342.136 2273878.69 2352058.837 2771204.943 2469243.821 2138239.785 2426039.378 2106449.066 1867923.511 1890841.805 2453323.647 2280470.486 1982905.333 2425464.096 2228428.79 2280899.034 1957088.833 2375320.444 1985055.197 2255565.461 3538761.156 2391829.495 2515279.362 2796497.086 2625236.417 2094934.786 2461890.737 2450925.845 2027404.917 2034284.138 2240074.267 2255063.114 4817813.349 4979500.507 5087584.55 2459395.401 - - - - - 103.034 163.7 4 103.0372_268.8 1267647.74 0 8304991.521 501288.9221 795650.6714 811589.3982 819764.4913 860798.9293 967099.3422 892898.2483 1666070.622 1035174.021 819571.9636 964046.7696 810486.8562 695464.9383 1009188.649 970767.8201 942551.1431 1190467.601 1301766.766 1204382.036 855388.3507 869000.2428 1041455.742 921990.4679 945555.4921 1005097.71 1149797.498 1028542.267 908091.4345 1092994.675 983554.41 877613.9322 916490.4098 915143.816 1072556.117 891359.8602 953975.3704 799184.1965 1316041.687 1164905.056 980920.2643 1157750.726 766216.8526 1030662.089 1829962.305 1202314.472 615197.6632 2248038.781 2771833.678 1815208.624 1052297.318 671395.1525 436377.5639 0 1926737.891 1155667.999 3141561.725 1968674.289 375951.0185 1382755.568 1746265.598 2600425.911 942592.0955 2018743.983 857490.0382 1337810.68 1870954.37 1736685.038 1755355.414 1080396.516 588557.3059 1589281.171 1381676.123 1404889.965 1473697.9 0 1237220.563 850533.1841 1005032.198 1173647.235 1304166.678 1198115.629 1051101.668 1519183.792 1814849.769 0 2042015.447 984311.4517 0 909148.489 1022735.49 761356.6358 1343214.631 1216827.62 1447572.884 1032679.046 955849.896 2299496.701 1346413.526 2010697.837 0 1121444.392 1400955.394 0 1410144.067 371197.1929 1514383.587 1808040.401 1420572.597 1044834.22 2359020.122 0 1540201.982 2332564.251 2445300.414 1176421.545 1591823.891 1708640.136 0 1465270.766 1765952.416 1454430.222 1189623.539 0 1297676.858 0 0 1822147.299 1553415.802 1657360.808 1426713.13 1740730.298 1899590.274 1588964.973 1104601.416 0 894193.5398 1726877.474 628572.7475 1955908.379 1295846.067 3305659.857 944976.9251 1453823.467 1442810.058 1032761.278 1485355.959 1406098.801 788041.6706 1290986.838 1031677.335 888476.7462 1665636.779 955008.5744 945399.8257 0 906146.7857 934491.4618 1314900.217 1206502.66 500060.2076 1670459.7 2561120.554 0 1367609.642 1194333.745 1257367.872 1988266.331 1223229.912 1386722.75 1297278.105 2074563.537 788479.9091 1953444.26 404195.9433 341973.2964 1391871.314 3463069.249 909889.7037 985562.8261 2200029.417 923793.1898 242228.8978 1917141.041 2456402.23 1986647.967 619620.2089 1283645.112 1411519.499 - - - - - 103.0372 268.8 4 103.039_22.7 0 106953.8583 0 0 205632.5046 167320.8923 159534.4914 218716.682 271234.8222 0 261053.5361 318830.6467 468057.6502 537876.4677 264034.5433 320599.0921 222520.679 207931.1308 264250.2442 175381.2031 454203.1483 631919.0556 118053.6374 491785.51 486561.3138 394984.1675 484903.2388 1583178.363 0 348116.5857 409357.0069 435687.1373 279771.8927 0 162066.4576 576937.4896 719636.2637 754691.195 721057.4708 774698.4655 750049.0889 614063.7547 454268.6649 493683.9807 887148.7099 841992.6244 1601868.245 2079092.726 1346076.66 1784698.701 1825735.277 658889.623 387985.2164 396863.4895 391012.1907 349430.3909 391794.6912 369845.7927 425842.4045 691749.8201 711482.911 594345.676 692517.1361 566990.5134 291510.7351 0 0 214033.3912 228481.4105 0 275794.7357 310472.5365 0 297064.7292 198501.3092 226727.6671 315659.1214 300932.3877 308029.2446 281725.647 165964.5287 293243.9014 605975.8987 289062.6182 320817.8917 287614.5523 284361.371 274442.3183 0 273326.6093 329280.08 337445.1054 303533.6272 331048.8661 2661542.622 1447709.472 1347374.853 2005846.188 2057660.986 2237957.472 91236.52326 159955.7782 284177.4824 314035.799 243877.8669 331387.3605 247583.1332 269653.953 950148.9032 289490.8517 325419.3483 227357.7404 319995.8043 205088.0296 308365.3227 279014.6427 323839.1094 330054.6945 199312.503 288516.8941 139738.0721 144654.62 319849.7587 306890.1341 200082.1248 334239.7334 402316.5159 356935.0902 265902.2467 300234.0102 301624.486 345034.2961 356039.6001 392898.4969 427607.705 404809.2195 496108.2118 362259.6691 396238.9695 337974.465 368432.3372 342116.4269 1705198.847 2166674.732 2001039.494 1395186.747 1430804.649 2517588.473 154902.6696 180776.4544 636094.472 168616.0301 205677.0219 162685.8943 247693.8321 415725.8719 381245.0926 231714.0835 338843.1127 350053.1061 543828.8122 416097.684 329806.1615 326067.9256 297633.8859 266970.8595 189644.6287 298381.596 352153.5459 340850.3638 344330.4056 290048.9819 327853.7551 371366.4569 607841.1525 567243.8599 409125.6571 300194.1407 325080.0934 414913.7312 339234.4112 363532.9448 457485.1166 385798.6122 321726.5557 274800.6 325870.2334 1491935.524 2392592.349 1447557.565 378862.4151 C00109;C00164;C00232;C00349;C06002 2-Oxobutanoate;2-Ketobutyric acid;2-Oxobutyric acid;2-Oxobutyrate;2-Oxobutanoic acid;alpha-Ketobutyric acid;alpha-Ketobutyrate;Acetoacetate;3-Oxobutanoic acid;beta-Ketobutyric acid;Acetoacetic acid;Succinate semialdehyde;Succinic semialdehyde;4-Oxobutanoate;2-Methyl-3-oxopropanoate;3-Oxo-2-methylpropanoate;Methylmalonate semialdehyde;(S)-Methylmalonate semialdehyde M+H;M+H;M+H;M+H;M+H Multiple InChIKey=TYEYBOSBBBHJIV-UHFFFAOYSA-N;InChIKey=WDJHALXBUFZDSR-UHFFFAOYSA-N;InChIKey=UIUJIQZEACWQSV-UHFFFAOYSA-N;InChIKey=VOKUMXABRRXHAR-UHFFFAOYSA-N;InChIKey=VOKUMXABRRXHAR-VKHMYHEASA-N 103.039 22.7 3;3;3;3;3 103.0502_49.3 400635.1609 0 0 498889.1176 590003.5214 594688.0819 363503.8796 250498.5279 533921.9888 1082184.465 618688.4596 525533.8585 849718.3864 1555618.781 629610.397 427407.4665 349967.1645 493652.9743 518615.8968 194749.2626 1009588.269 663097.7585 292060.6776 461385.2036 244226.8943 662298.3528 225360.2488 1070197.931 951404.1342 1755458.231 744893.7077 355473.6492 2569116.934 646886.3761 0 465243.0488 2238615.016 273743.339 211495.0993 202989.8251 178688.0831 898438.2955 332773.833 1230035.473 297194.6493 174444.5492 19982.69297 2853613.136 110591.9883 0 0 0 218836.1988 268393.4757 614243.4699 58533.93484 127274.2008 449214.9824 194330.3032 1442123.575 1302172.998 496516.3132 280030.6578 170324.2809 418340.1231 191072.7486 468275.7958 568265.3607 668997.7541 1448886.759 607028.3519 2389472.946 471325.3025 538819.8413 876645.7976 242499.6636 132084.4347 387569.5204 714821.3401 599899.3386 424395.386 726710.786 953711.0028 1113088.687 146570.2898 2821040.516 653289.4434 851045.6727 918706.3704 770296.1122 492504.2943 689944.0302 786900.8439 1148113.799 0 0 0 1704055.673 0 0 176198.9892 265598.9532 966844.3666 568207.4628 1703007.502 1013819.457 1070968.077 587435.6006 330965.2555 1395116.592 0 0 551887.1628 999625.9648 1375690.05 742110.7216 515818.0385 0 2167283.641 2052438.522 865047.6318 956336.4692 787246.7912 471244.955 249806.1379 0 145919.3553 816563.86 0 842296.551 608583.833 626667.8705 1242322.288 774815.2743 909918.826 240263.5752 751741.9118 292720.4773 0 1008939.909 707564.6306 520937.2835 0 0 0 194454.7541 184270.539 2786625.592 381084.4695 388018.8415 375751.3365 2099184.968 328863.9316 539902.0848 484982.1888 566664.3818 229296.5908 459539.7892 544323.0756 743143.1488 658420.6929 479486.2072 462762.8606 227039.522 326706.1877 612729.94 296682.9585 384876.5606 366333.3652 695650.2892 1384581.579 278998.9953 338005.3138 1256660.524 903254.6816 834987.8544 529391.3804 712068.2155 386643.1827 610385.4272 651888.6901 639895.8734 806176.3264 302081.1993 552692.9864 453633.5178 562808.2919 166239.3344 0 195997.8555 0 C02718;C06682;C08057 N-Formiminoglycine;Formiminoglycine;N-Formimidoylglycine;DL-Cycloserine;Cycloserine;D-Cycloserine M+H;M+H;M+H Multiple NA;NA;InChIKey=DYDCUQKUCUHJBH-UWTATZPHSA-N 103.0502 49.3 3;3;3 103.0503_242.7 3112608.889 1100850.03 527489.9393 600471.6087 2696761.888 2062003.687 2408691.488 1554230.837 1600776.64 2729868.841 1418583.972 2288317.259 1876690.968 2932986.815 1674071.884 2857934.896 1957169.459 1615632.145 2335782.57 1527563.931 1922364.535 2462754.94 1329051.054 1526078.497 1270617.128 2627319.628 1814049.312 3447991.542 2121954.046 2696179.688 1793677.338 1997503.446 0 1251349.881 1722670.209 1925619.432 1553585.476 1476624.792 873485.5909 1521272.68 1056435.216 2063149.779 2333602.37 1489718.003 1948133.826 2403175.6 413926.8724 163838.0213 289516.8612 814645.2 401857.5648 425305.0868 1632134.012 2350844.154 2503864.396 1899982.173 2502708.448 2152224.007 2913286.123 1652636.817 960936.7294 1702774.62 1638707.493 4045136.273 0 1619980.522 2088701.738 1957814.219 2113718.12 1038765.531 746149.356 1612095.345 1384993.042 1302897.48 3389741.425 2475821.542 2626644.759 1285636.917 2052068.446 2175021.114 2029589.56 1904689.787 2224350.168 1950197.073 1214305.534 923957.2732 2140058.616 1947441.22 1512001.359 1793395.942 1331428.015 1081622.002 651823.2065 899721.958 310281.0595 484384.1493 626274.385 657343.3285 0 444121.3316 495031.0822 1037212.911 2317327.193 1194437.635 2767696.353 1084013.565 1355393.159 1761561.987 2110764.665 2949397.893 2370736.264 1987585.061 2710516.815 1405888.989 2182476.991 1922945.023 1315308.535 2464680.977 2601783.689 2979405.536 0 1250121.253 2046877.545 1581076.869 2453358.191 1893403.455 1800813.628 2822475.001 2929789.702 2538390.924 2657897.389 1986752.811 2563142.463 845959.2276 2109423.369 1458646.51 1897389.513 1587631.297 1643678.519 1799110.196 1270524.232 1889013.759 191042.4216 339238.7392 0 766402.602 519471.3196 286263.6016 1316312.566 851738.6841 2122918.48 1550903.842 601752.0884 1679951.572 1450008.314 2010093.085 2043620.709 2570438.403 2372832.406 2064384.716 1868273.586 2881472.066 0 2251706.725 2101811.684 2694032.014 1795140.324 1475043.167 824453.91 2450659.769 2889318.256 3330737.124 1136994.847 2821403.734 2614905.105 2465694.222 1920363.86 1251154.881 0 2155285.871 2495298.751 2177205.148 1583593.816 0 1924166.784 1368988.097 1484480.288 358312.846 443848.8581 476909.6243 389555.8088 C02718;C06682;C08057 N-Formiminoglycine;Formiminoglycine;N-Formimidoylglycine;DL-Cycloserine;Cycloserine;D-Cycloserine M+H;M+H;M+H Multiple NA;NA;InChIKey=DYDCUQKUCUHJBH-UWTATZPHSA-N 103.0503 242.7 3;3;3 103.0504_128.7 20669340.23 15230793.21 7587424.738 7231752.121 58764590.97 58497397.1 17439925.6 36936096.96 43335414.96 59060024.01 53786468.04 51109099.93 50845164.6 56821369.51 34544724.84 75960510.19 53457744.48 26677418.61 43755621.95 31940256.98 45962054.96 73579926.73 28161113.34 28912572.68 58154407.64 56320805.13 36511489.55 48588745.92 55062441.63 58048661.91 50497863.13 40118112.49 55253262.09 37621203.04 44770621.34 52031348.04 42688916.1 43793188.12 25441125.33 31920775.6 31020165.36 59693493.26 68487184.95 55920882.25 63554034.85 44340191.07 9279395.222 7536611.698 9174872.848 15173327.69 16020126.28 15173328.17 20833672.63 25905867.1 50190524.82 25517688.3 28634075.12 47282966.03 46916870.43 37147030.34 26193829.79 37744248.14 41615667.31 59172433.94 53649366.63 37699488.42 39440314.69 49477676.64 48079809.37 42364478.24 36024234.43 51635066.96 19973240.22 18688715.98 35653955.17 65788117.47 51402143.55 25753876.18 35000625.38 63633427.75 43705887.38 31120045.23 72278037.34 50177453.91 47662900.14 60199073.32 37782366.45 39245727.8 37010039.46 71334176.54 35432259.47 45425129.15 37772954.42 56332070.5 13753306.24 13024571.65 12644731.2 9064602.269 10559240.84 10360007.48 14721531.99 14833839.73 61900340.62 29747183.53 50661711.36 39897761.3 34506305.69 42922826.65 48205200.01 41650996.25 55378345.42 39937571.11 82605737.83 55569961.18 39155108.3 44124855.26 40188494.79 45449853.44 46777999.97 31424327.22 12342735.67 12049130.48 43384860.78 39108222.77 57419201.62 59294505.53 39501768.42 52275752 68091561.86 72276321.25 73852138.98 50753328.53 46046833.03 15986306.05 54533634.2 36084864.41 23935564 40214033.86 44228278.46 45052987.3 42280759.34 44220945.86 10470212.65 10031963.86 9947123.329 15209217 15111529.51 15108072.25 15096566.01 16004488.02 52349200.73 23664925.38 23044176.26 21017817.66 45859519.1 58324052.56 49388260.07 62166900.17 28736109.66 53711976.65 56832108.89 64654672.35 59811645.67 55692305.81 47026833.66 52682926.54 39198281.14 13141641.3 15759565.38 57985250.05 71598416.68 61085797.15 26906870.75 58433512.15 61888926.07 57445002.35 42960385.03 32902722.25 39252694.6 35298560.8 52133252.71 42594594.16 44352629.89 36797552.1 47850668.73 43366912.52 38127727.13 15621102.38 14783873.53 15197382.46 12829394.52 C02718;C06682;C08057 N-Formiminoglycine;Formiminoglycine;N-Formimidoylglycine;DL-Cycloserine;Cycloserine;D-Cycloserine M+H;M+H;M+H Multiple NA;NA;InChIKey=DYDCUQKUCUHJBH-UWTATZPHSA-N 103.0504 128.7 3;3;3 103.0542_45.8 113017713 264701437.9 171196516.1 171391785.7 31824389.99 28038404.81 20308145.94 23224371.97 31162923.21 114127760.3 92562645.53 115133582.2 202029187.5 139513309.8 72249205.3 168670080.8 176879605.8 25941661.48 44244920.25 60718829.31 109821476.9 36159628.35 77314584.71 62128832.33 24396829.67 26410934.46 93221946.04 91733035.07 119142814.1 38970744.54 66108230.43 183086655.7 125073597 87441898.41 81314467.04 219540302.4 180422971.2 109466362.4 34094081.48 40421466.18 9678519.625 85557052.94 69398226.24 38828991.52 21261612.25 21854714 162400871.4 162893387.2 280589385.9 229563820.3 172331799 169991773.7 44105624.07 43957175.77 85591854.17 75322607.35 96041148.52 134790075.1 55258088.58 212060270 54093920.89 61427372.3 44526021.99 38292030.44 47765167.82 38098217.22 53322453.18 102617973.9 70483060.13 79167348.49 58695662.96 45980371.99 38729615.56 39101376.36 83356697.96 66667472.2 46806761.77 62829754.92 65007189.68 134300838.2 82606141.23 61240948.25 65219148.99 358781043.1 73556216.76 281333346.9 69005982.87 86952101.93 45757016.7 87088266.37 50277710.17 187682538.4 47255307.21 46471794.85 139853687 139896502.4 196140284.2 153994073.5 123707271.9 123876687.2 32528322.62 31940507.26 98291335.29 40414161.29 228271536.7 47459314.13 49633532.36 38819835.61 62779143.44 57480108.42 397422636.1 43499869.8 69063945.41 84409525.07 71743538.81 110263866 63629876.92 94188423.39 113185326.7 53394233.11 31343865.39 31831841.45 118957145.8 107596290.5 195706357 227860503.6 54113849.86 48774987.94 217939898 174513074.2 43534816.22 73352307.38 122540181.3 65956772.27 134089267.5 62213652.2 101207299.4 88935348.83 52327240.39 43892627.28 38495451.14 38279750.05 114809593 114221004.2 160586219.2 208605822 162164077.5 163010641.2 28292098.93 29272912.43 42458210.11 55947824.51 48072038.8 56797096.08 56716550.09 63079896.85 35764183.54 70379011.04 104830370 248149643.8 43091440.3 76504168.44 50602465.66 40496631.92 63454170.93 76336206.29 100549638.4 28838584.31 28212611.02 124388665.9 102195019.8 78419218.84 70799043.14 67785777.49 91758123.59 287487291.2 57348379.75 70230809.63 49270356.95 144491481.6 82567105.19 260609170.9 67328648.49 39949449.76 59569995.91 36722720.28 36798637.77 157489132.7 158152050.3 220459934.9 205117917.7 C19401 Dihydroaceanthrylene;12-Dihydroaceanthrylene M+2H Unique NA 103.0542 45.8 4 103.0583_70.9 1320260.802 2019004.328 1814395.299 1442247.152 252018.7263 318084.7514 584836.62 502471.0721 1304700.184 823387.9038 1150601.202 1413665.976 515174.7798 851376.5333 264111.7858 1406557.271 1181252.115 401139.541 847576.4984 607498.517 1424797.501 1563076.257 0 1161556.974 1534036.205 491131.3051 1871649.86 1530612.275 1403457.617 1019937.059 866200.7229 887751.7881 820828.9682 1445640.913 1172412.803 1463623.702 1387207.448 1461768.706 791917.0178 1529810.403 1165691.961 1666699.227 1032797.954 953354.915 1217526.498 990712.2813 1711801.473 1533108.861 2256989.985 1744082.729 1267297.125 1812909.656 844583.1959 570583.0257 976939.4283 442668.8861 872166.5467 1269541.573 842922.3128 1722819.715 792400.5179 1229356.13 1873538.424 1492359.643 1363300.3 1060793.152 798204.5432 1543150.03 2061972.124 1119808.684 712167.0891 708512.6403 566719.8598 634152.8092 941067.0523 970007.065 0 1388483.824 1228087.804 1582248.457 917244.617 1251560.058 1774890.234 2198533.06 1059147.87 275063.0562 1053840.128 541021.4995 712253.1059 1354955.406 100249.9466 1419698.222 1442900.409 642926.9437 987768.2679 1064778.597 1405218.307 1179737.554 1055861.151 949490.5552 537169.7524 378125.9345 1941941.402 814852.9767 1313847.754 555897.5557 2622709.508 393681.4305 1448873.293 1416798.12 1471595.848 775359.5755 727759.8195 988442.6672 578971.1293 551018.2244 621675.7882 1627673.085 1490430.147 1288545.806 793375.1398 536323.9687 757258.6909 957017.5976 1477983.586 1270539.516 1285842.606 1326506.688 2524431.974 743033.3876 917071.6279 1145333.075 1708975.901 790806.8755 2057827.992 708696.2995 785917.9611 916501.8986 1153737.124 672319.871 493742.0349 1292915.844 867511.6693 888209.5674 1166623.578 1252867.64 980871.8933 1085401.986 784603.1722 734924.279 244387.5666 836991.6465 786542.3822 647354.3368 1477330.388 1401032.711 858093.9185 2996110.853 1415599.14 1798474.061 513031.8101 1552362.525 0 497203.8912 232251.3062 634848.2788 737346.6718 763483.7304 752800.2577 733814.4004 1343407.625 1455028.825 1153135.359 1044065.972 800990.2419 517315.501 1527761.187 1764530.759 805595.9466 631133.4574 1111219.785 1980698.898 962022.0982 1256156.133 1363866.193 568224.785 618046.2195 989807.6149 1085343.674 1460686.096 1237452.767 - - - - - 103.0583 70.9 4 103.0754_27 3066067.94 1114486.626 5725732.051 4963168.03 28009126.6 20619837.77 12867987.14 2720352.122 5123326.723 4587430.358 3193263.959 17826902.04 1854682.113 648125.3019 14164077.82 3237695.067 11576021.87 4191096.874 1339228.058 6367105.327 3515810.923 5212188.591 4927071.098 14548014.23 27561775.9 31430564.83 2846452.8 1760053.557 1905506.761 916436.9197 9321978.549 6326236.334 2534130.985 5382723.85 1889222.509 2989276.005 14958866.7 4028618.657 5027163.856 6174164.202 5034611.41 6688556.95 5096879.139 5928044.522 5406568.524 12359152.71 13765235.19 13942251.16 30353216.56 0 0 2295919.026 6091724.521 10129317.54 4508765.7 4075329.196 2618721.938 2567935.019 0 13860343.26 1951718.925 7531506.9 1853952.051 20067135.2 2050603.293 2063899.614 22916355.75 3871621.892 3539979.937 10115233.65 2770529.768 5507978.59 34920467.86 37104017.08 3700759.131 15444717.92 8564563.445 3216203.848 7410058.095 1083357.923 9252929.419 14540864.54 4960481.557 11139413.04 4644882.2 4057874.468 2101059.586 10561692.48 7634582.845 7539487.091 7226473.816 5084039.029 5592328.114 17318938.38 13389908.92 14174038.96 27823249.43 0 0 1508424.272 3274425.287 11343678.13 5432952.606 4127284.011 6093346.199 26189675.11 6495803.338 12034799.36 3434720.084 9107130.309 4356480.6 2371263.35 6869628.295 2472816.898 0 8257163.256 2747142.894 0 3143437.056 2735143.126 29692449.95 36970769.38 9353472.567 10661130.12 10294989.82 2139381.807 4114273.062 8999495.134 11385223.01 4565596.618 6499968.713 9742032.157 9317961.758 10453197.02 8335964.64 1172765.408 8647457.534 6078996.309 10298851.02 9504191.208 222483.5339 11371729.85 13398941.58 13033123.93 38990643.06 1810853.042 2028218.996 2304543.115 2806134.534 8328923.635 2871418.584 10013947.08 8306114.71 2277878.057 3100690.382 6669170.391 1195426.844 1254149.21 6130513.309 8088547.111 2884771.47 3330897.456 3095464.533 2032122.399 1257658.065 8893160.768 4120395.057 31740793.23 32908724.77 8658687.438 3251362.404 4643856.846 5819132.333 16302391.77 11723729.25 27674289.68 11666496 2550911.088 22947864.24 11614710.47 9370365.069 9267537.471 4061576.514 15869497.63 2871013.38 3026991.309 10143337.28 9664851.244 9955119.797 26245630.15 5182644.806 C00803;C08262;C18319 Pentanoate;Valerate;Pentanoic acid;Valeric acid;Valerianic acid;n-Pentanoate;n-Valeric acid;3-Methylbutanoic acid;Isovaleric acid;Isovalerate;2-Methylbutyrate;2-Methylbutyric acid M+H;M+H;M+H Multiple InChIKey=NQPDZGIKBAWPEJ-UHFFFAOYSA-N;InChIKey=GWYFCOCPABKNJV-UHFFFAOYSA-N;InChIKey=WLAMNBDJUVNPJU-UHFFFAOYSA-N 103.0754 27 3;3;3 103.0809_107.4 15988.80012 0 0 0 1644915.756 1580407.245 133669.7709 255552.8512 1942426.752 562952.1252 778310.6519 1649308.767 2388843.45 406284.8606 266972.5867 263144.7607 295221.191 93211.0226 267843.409 72878.92478 397533.1624 575490.7888 874688.1854 833538.5652 1327171.546 1429866.463 1491310.099 166201.3889 164902.8373 355865.756 280057.8025 690119.959 1160075.989 417574.8227 380218.7056 2660634.789 1629029.461 533067.9506 468842.5214 1301151.155 405185.8725 499593.2687 0 126982.8432 503923.1904 1007125.736 0 0 0 0 0 0 304131.6304 276034.8031 649771.1451 0 0 529318.8331 358389.3108 1919397.694 585602.0988 950484.6731 2880416.533 971935.3405 318344.3311 695433.6233 0 1166572.611 2340724.087 1197924.376 249999.9656 2073877.971 62665.06989 102357.2057 4343555.546 666328.6707 326747.2427 0 0 340669.6406 233097.5304 96664.5645 67469.53401 1984894.105 0 3639571.336 0 804285.026 337006.7852 722629.6719 186748.5001 1006726.867 1156413.881 645742.3774 0 0 0 0 0 0 281068.1745 238472.5507 153522.1669 477146.9994 1448603.926 167941.6619 646245.1744 315128.5442 201597.7164 4215831.598 712715.8766 0 3767940.563 0 166062.4052 0 389259.4549 254593.8351 235344.1219 371071.0959 162956.4024 182162.9886 0 296944.4979 1079601.135 0 81723.56157 1229525.716 721316.6838 89050.39874 0 980877.729 892796.3289 277886.2683 1109488.972 0 941802.7735 271510.3804 2196481.267 0 1466610.289 1139811.098 0 0 0 0 0 0 334770.2357 321275.827 362776.8364 0 374546.8402 478339.4469 1317146.331 1243393.516 1184041.94 0 1381238.678 1079146.012 402348.066 382042.609 1081720.635 5022553.073 0 644871.7979 0 309090.528 309283.9192 1984849.208 276341.4005 0 0 445996.6269 548003.9807 713420.9231 1225317.946 0 431881.2382 1704302.926 1066455.747 1129866.781 0 611339.2914 544169.3182 0 683647.7681 0 0 0 325367.9312 - - - - - 103.0809 107.4 4 103.0884_96.4 0 0 0 0 976887.7795 973893.9083 0 198598.4911 269087.7424 392616.431 462681.2091 302124.5631 0 458064.1236 0 372902.4146 346191.3329 0 0 0 0 656801.313 366550.3567 335954.84 831853.5747 1029109.386 306270.5015 301408.3781 0 0 262397.0394 238746.8577 0 173864.3082 320223.922 0 268937.8673 317228.7544 205943.9251 0 0 580087.0606 517237.5481 427904.23 1074567.687 925066.79 0 0 0 0 740564.1416 747674.0623 267912.2825 285031.5625 0 0 156448.8637 0 0 0 0 0 551451.2927 687046.905 235722.7048 242089.6921 0 0 0 0 0 208473.1353 208879.8296 204258.1839 234077.5252 344167.3321 1376569.879 0 0 0 0 0 377247.5887 289040.932 0 0 0 148600.7416 191383.8251 356626.847 235665.9201 0 906295.0916 1037834.802 667018.9853 567918.5999 0 0 0 0 260877.6387 283375.3807 0 0 1491318.307 277893.1656 1589642.629 0 359256.8292 375193.2664 0 254027.0645 571874.6846 378422.4883 0 289098.4341 0 877028.697 0 333612.8271 253452.9156 242730.2014 335904.5943 419243.102 308028.5224 377050.0324 234150.7425 0 408031.3956 1637820.806 499166.7112 753083.3451 322297.967 0 524551.5855 320602.0036 324989.1803 380147.5688 372631.8364 375003.3465 572832.77 567344.9948 0 0 0 0 0 0 64583.99565 0 351734.5334 0 76758.38201 739196.1693 360273.6009 468647.4929 476243.5918 724514.3285 0 889798.704 572967.0431 944835.7252 389272.8373 1068572.454 2233167.423 409218.8621 191677.5855 20337.31549 0 862942.4768 615297.9354 408539.4258 130901.8886 0 659143.6367 655923.3309 622189.4253 265112.1849 562598.3982 425503.9501 524139.4023 338277.6829 270819.6734 513338.814 491236.4139 575749.8364 459758.2372 0 0 0 0 - - - - - 103.0884 96.4 4 103.0947_10.9 1615709.782 1224672.502 919123.4986 895967.3013 848366.1717 423200.1651 718962.6919 656036.4171 654147.1088 694752.2491 593446.2508 612346.987 660065.4675 584597.094 680747.9402 745716.3772 593252.7918 588437.1497 534170.612 534178.2653 450124.1368 499559.088 485766.9463 467104.101 493151.5544 500038.2712 495242.6128 477700.2356 649631.8598 563814.7029 553725.7074 488768.3252 476683.0874 449047.3565 442132.3649 403710.123 459092.9832 406332.2371 588352.1128 465566.6331 424709.996 443375.1798 520764.9631 515390.4157 455356.8851 434437.372 344758.9001 417282.6569 398572.1909 480171.1913 448998.9564 420923.7413 538988.3934 518874.9689 520958.5683 454328.089 588737.7475 574398.9959 421825.409 426172.8825 467251.9928 453280.2606 430617.9926 1539806.612 1146830.063 905888.6299 815920.6611 878328.6535 762471.1169 594864.4413 623024.6473 603863.4733 571788.6884 632517.4496 562317.3544 574595.7394 620593.4382 625913.7483 685660.2622 482667.9815 687324.789 696105.6091 578407.6823 608355.9312 537579.4273 528515.4024 441899.7201 432366.0398 413112.2287 481994.5245 458144.1491 464570.8107 436409.1343 483369.0826 480501.1558 483368.7885 478269.043 632127.9845 659853.8449 581711.1941 656351.1607 750109.9848 343541.0254 585819.3627 703588.4454 507669.1077 563454.4627 668623.3875 472913.1653 782443.0393 1063401.086 875914.8048 734917.7456 769777.2952 644394.5082 853446.2976 761820.4514 588966.5506 466999.95 562476.3726 551107.1444 572676.4551 512863.7262 257911.0901 318209.5372 574190.6413 403331.8922 439517.424 597034.6058 655990.9118 683105.5846 533880.782 480064.9146 327238.5731 424996.2554 483378.4443 432329.5549 284947.8199 386955.299 401383.3162 466909.6502 528805.9296 519602.9477 684671.0991 748626.2154 882368.6765 746850.627 768392.0501 559657.8586 658484.973 506121.1342 587144.9182 446119.9247 540970.6443 538531.2977 725809.6381 744987.5381 680852.8711 749073.3353 533558.367 377602.6661 400557.6538 470629.2917 470144.0221 387334.0557 491231.5881 439507.0425 368231.9791 438726.0617 706314.3631 890511.0246 828606.6483 1046990.99 366024.4355 349779.8173 343645.7056 481906.3952 429791.9007 489844.0202 398308.9489 284044.1936 585642.532 552813.1735 609979.6716 745434.8961 770646.171 492789.217 577217.471 432164.0894 490923.9618 610428.1128 - - - - - 103.0947 10.9 4 103.0947_102.6 3109039.324 1355218.274 1065096.547 895810.8207 467940.6321 756117.3135 954919.5479 796853.3931 850340.3531 763988.7562 806173.5503 822786.735 691229.5331 842714.1442 857200.2703 890753.4481 1014528.43 998841.3719 971515.6529 932394.4962 879495.1285 619319.4511 816061.9258 777263.7538 649234.1452 622704.0338 836959.5634 990549.5649 975592.8552 1079531.434 1040621.352 726598.5114 637888.8976 434373.4337 708672.7398 809557.878 598650.7323 364201.4012 616246.3816 779024.4913 596016.8912 836109.1478 777079.701 605447.1742 534161.3931 517620.6058 451780.6965 617632.1307 870896.6519 524431.1141 1284723.092 556621.7614 842971.5703 908502.9373 989569.2414 1079482.825 1040912.021 1096572.621 947112.9965 810490.2047 531501.9398 972472.3336 638655.7989 2334808.268 1127734.092 1479661.066 1129895.135 661087.7567 671975.4685 886266.4036 701675.0984 632505.4862 484802.1186 727979.6965 737080.1453 889890.1414 958170.9578 761093.1325 409616.1745 907798.6139 954302.7266 841314.3055 781652.2046 558485.2598 753284.1327 534989.99 577440.5457 605024.6455 678772.3591 476510.9589 681854.4847 714698.2525 656433.4198 575891.6602 893233.1169 959258.5912 870252.1511 1085103.164 785735.2605 1382261.332 913046.0328 964770.9595 890195.3495 602059.8005 1028588.306 647522.8805 957853.8249 484538.0117 852446.7952 2000345.507 780102.639 978252.7634 1267239.69 854466.6457 764659.9358 1021340.735 675998.7387 984151.2853 559997.888 789470.8979 754059.5992 816114.9286 733772.6678 377013.0865 455862.9608 773214.6697 742172.8877 865252.8334 625634.6513 1483743.461 1273063.437 567346.2964 971560.2634 589286.0302 598718.2045 318547.2579 356526.9625 596145.4549 789027.834 885744.8525 641108.3814 646906.0659 1080867.994 770389.3612 1436112.842 912210.6302 830222.2022 1118245.021 756724.456 772733.7386 730085.3981 739058.2561 812183.314 817336.9753 833007.4893 1140992.749 891574.9458 1094189.878 385930.4778 648866.8205 724007.7444 1457941.85 2613310.036 521972.0245 954944.8435 543308.4316 975329.7791 760261.9897 737883.515 848662.1168 808251.1944 1053716.698 911530.5169 771705.4107 622021.6676 448767.1049 803088.087 716408.4232 476523.7985 817690.3423 437014.9708 742492.3129 597633.3381 913574.2916 576627.1122 585362.5317 681337.5063 552242.6469 677003.931 547480.5659 883149.098 - - - - - 103.0947 102.6 4 103.1311_14.7 1059489.834 978156.1144 0 0 0 923636.3996 0 0 0 0 0 0 0 1051118.076 0 0 0 979458.3879 1005855.409 1109087.568 1023903.338 1315060.914 1151491.078 1258373.024 1241566.496 1222822.881 1212134.116 1151063.972 1431848.693 1358844.392 1440101.986 1397223.47 1394785.717 1373668.784 1294582.645 1314290.242 1432483.65 1903845.379 2350950.464 2109919.657 2147327.34 2144695.422 1990578.082 1849462.663 1928224.625 2052617.054 2067859.713 2295491.145 2413248.038 1364667.066 1476781.278 1428295.778 1454333.247 1843544.068 1281687.491 1530788.728 1656301.879 1534637.503 1701413.944 2287647.342 1989962.761 1870933.416 1835961.967 1225997.725 1982156.193 1328243.524 1954723.509 1469694.154 1431186.761 1547219.831 2619929.937 1766733.097 1703113.526 1668995.593 1732297.931 1457697.878 1766378.622 1642785.796 1299516.517 1733077.64 1555093.773 1615439.447 1748721.247 1679906.777 1700304.814 2237372.879 2119823.051 1592294.993 1354364.617 1364186.647 1636683.212 1713687.502 1241186.643 1672020.308 1252961.161 1197027.631 1269062.505 1087863.279 1144727.433 1147655.607 1389071.672 1104151.251 1119741.25 1164189.541 1274291.052 1154216.744 1505198.59 1830729.263 2021868.269 1784519.006 2055056.196 1812468.408 2068456.229 2074449.188 1517263.358 1519091.844 1921312.854 2097501.75 1740742.729 1724115.992 2295817.769 1522074.533 1733500.494 1765114.657 1347665.775 1793979.437 1734196.519 1833235.929 1614910.716 1611529.881 1644757.396 1501495.215 2260431.115 1546445.487 1875334.93 1716948.065 1730830.287 1646786.091 1669878.24 1652102.493 2250045.894 1879537.042 1683507.037 1424004.368 1259223.477 1596364.125 1536074.741 1404147.755 1756614.324 1365616.812 1334986.637 1658264.542 1352348.003 1534299.23 1637916.579 1655458.716 1645593.519 2351764.121 2538465.043 1461418.734 1875472.28 2039360.393 1778431.341 1301642.185 1549327.257 1625844.892 2074138.986 1626894.216 1781254.236 1308805.907 1651666.797 1692880.984 1379361.598 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425796.5798 366967.0361 624835.9391 1349462.852 647369.0984 953375.841 1693884.724 666392.5272 0 4596416.165 0 589039.5933 1142942.171 313963.9559 303063.7897 4567640.463 815323.9623 1302383.54 342712.1222 558772.7286 1182180.675 598781.2241 1225538.753 1081897.592 2098468.843 2064906.961 1350191.624 863074.272 1995241.783 425385.7373 707976.1443 1204174.603 2254708.106 2203406.509 0 575095.2731 1036213.658 - - - - - 103.7997 79.5 4 103.9556_162.1 10056910.57 6633987.763 9805110.689 1051813.381 2888772.444 8126845.428 5671363.995 7309827.882 5176737.351 5562006.518 4955425.309 8450960.424 7966667.679 12943317.67 5186644.549 5662206.19 8142799.63 7470298.646 8665045.189 4670327.145 7122604.571 8815942.827 5752367.858 6415685.106 9308554.38 3274903.658 4746151.093 4146374.924 5765410.923 8434120.117 5715810.395 2517586.012 6303558.535 3774069.301 1942106.335 0 7122240.967 6517004.977 0 7850691.574 16292780.38 8597461.826 6162197.288 6048717.143 3123729.428 3302737.509 1862302.48 1387079.377 0 1211349.8 899286.2294 2365311.101 1573133.187 2099664.249 4154994.396 6544765.919 9896020.346 10966962.83 4074497.811 4711520.418 11823699.42 4807401.47 14284324.22 2243269.842 4036176.926 5273757.034 5185701.913 5383530.406 6692218.177 5898674.448 3084178.241 8381448.372 5195334.092 4219579.249 7487789.783 9249403.176 6145860.38 4374431.424 3109652.876 4049080.229 3696974.162 6356222.901 4453801.69 10725676.83 6478700.519 13350958.87 9481211.537 4216131.012 4268723.837 6336453.531 4305874.829 3869549.021 5901034.923 4036383.506 1158348.203 846894.3428 5423982.615 924921.6236 1184296.822 911668.0511 9428495.57 3976297.18 4258825.119 8552112.392 4522826.799 5982601.868 10082187.99 11955656.42 9261428.732 6537893.678 3634571.376 3853596.518 4686041.911 5569826.976 3064711.872 6344421.365 2459903.204 4025765.443 7050370.203 4597915.442 7388302.528 4867992.135 4208660.677 3768134.48 5670717.625 6487903.971 6756804.055 5788510.922 3929733.392 4245564.136 4657974.225 1432825.432 10431373.23 5644793.615 7190117.918 7098496.773 4220528.098 7244179.921 7208761.355 11011418.99 4477416.356 8117818.71 1030717.225 901872.2769 579963.417 1129798.556 801100.1183 1057575.816 5713412.158 4865221.487 6052706.796 4762761.088 4685583.23 10044858.9 12227683.19 5810269.597 9345361.685 1951878.716 5848229.634 3015783.902 5212794.274 4104200.951 6326942.18 4705980.207 2793642.022 12668009.9 5071102.455 4819543.308 6197929.864 3275746.708 4918655.485 5282715.683 5060815.908 7723835.692 4353941.415 7143753.555 8498415.2 5892919.108 7961173.982 7075623.631 9797535.467 6697379.136 5586960.443 1216420.723 2932324.254 5017626.323 4363171.262 581970.7244 1532714.088 2371236.626 3236451.529 - - - - - 103.9556 162.1 4 103.9556_272.4 4469653.493 4400476.262 3409853.89 1568880.07 4144766.437 5844081.335 6686385.209 7801550.461 2478574.479 6131844.641 6685929.854 12505862.98 5981391.142 8811119.175 5904267.382 5980846.229 9775166.693 6842705.85 10575935.3 7274960.995 6172987.347 12486408.02 13338642.25 5091412.793 6213122.214 6938438.612 4296278.951 7374247.046 8513013.24 3697358.448 2559552.051 7743488.188 7582996.239 6265834.059 7805378.163 7587895.489 4400175.999 6226100.892 5834110.249 9090242.213 5370509.722 5504847.446 9259660.07 8384271.638 7687371.881 6808923.637 1382397.085 1211976.74 1452994.429 1104898.325 538959.082 1619386.686 7759262.541 5576970.439 9871366.905 6206825.377 5904220.543 8996694.135 8241030.644 6124688.761 11963093.12 6507662.127 6193455.487 6414778.726 4370922.426 7835288.381 5576464.827 9648199.234 3451307.456 7372014.65 4958438.793 10171102.84 6673633.327 9993918.975 8435372.204 9823983.512 9243426.515 8146535.751 8776452.624 7015126.262 0 5245349.402 7792766.341 6106114.34 7586228.55 7944470.56 10047035.1 9018623.98 7542869.407 9272834.976 11406536.72 5365618.038 9277140.858 9595360.452 0 0 2442575.855 0 0 0 4416639.96 5506238.731 3137982.908 4861505.1 4015536.713 9110286.878 13457469.1 9362106.192 8426753.806 5039569.448 2899469.9 6383737.381 6223290.284 7119013.456 8224510.823 8019142.635 6129475.807 9780309.776 5910043.636 9976163.428 8151325.101 8376413.21 4299019.191 2053919.788 7000712.001 7736401.457 9850778.026 6879375.322 6182643.807 3816357.943 7942730.435 7094141.334 9748614.612 6357220.772 7478146.504 8477381.66 10933068.84 12834077.1 8205999.419 9757688.659 7550353.74 7466240.534 2557899.137 0 167142.6725 359369.7117 511373.1294 541577.7135 4200811.525 4872976.487 13564154.35 6497060.374 7504810.986 4923865.471 9004825.761 8232521.015 12607307.71 7105312.406 3575610.269 7742566.615 6808658.935 5155512.184 8021726.14 9198577.091 8384345.296 4555670.421 7808381.68 5434247.631 7144190.115 9236025.364 6563751.745 6510111.372 8229735.262 7133829.818 5089639.722 6356494.265 7956624.331 8537628.991 6560041.429 6519990.56 3159369.751 8484201.388 6391274.503 7614116.704 7704570.33 5109283.669 8352716.761 0 628345.5177 1726136.28 3900680.616 - - - - - 103.9556 272.4 4 103.9745_112.9 0 0 0 0 2531475.082 2629839.583 3740219.855 1890975.703 2422464.469 3307768.074 2746898.772 2167903.079 2830621.055 2796925.845 1345848.712 3031588.726 1624430.389 2029561.598 3295040.975 1170963.14 2575451.632 5215258.827 1407843.768 1286497.165 4033089.833 3603324.992 1942097.096 1582502.253 2113310.679 0 3110787.036 1708881.526 3325861.199 2270142.169 3726860.004 3169838.956 2317006.873 1963126.426 812176.3882 2693253.767 935553.3857 2631363.36 2782424.317 3136232.225 1957712.812 4863956.05 0 551906.8383 0 0 0 0 605757.682 2380145.451 3926910.406 3302125.648 1276592.057 4461180.127 1255673.738 3577009.317 0 1059346.832 2665495.056 2036018.949 2062158.69 1124514.226 1044113.248 1647710.635 1559087.498 1904934.731 1363898.795 1832349.825 626594.683 679655.2218 2291016.837 2983523.982 2152894.089 1305104.328 1486747.55 3059765.189 1331586.158 3635647.672 2434632.068 4221099.585 1784259.226 4578315.786 2967379.334 2572952.589 1432667.524 4126731.478 1734596.477 3011379.434 3644414.462 3086679.46 0 0 0 0 0 0 973495.1408 995675.4016 2909488.256 1388707.217 3067440.042 1725576.359 2159159.366 2995324.685 2517235.278 2121213.058 2181500.205 2155949.364 3215969.171 1818514.747 7795095.255 1279491.649 2022745.974 1970118.689 3027249.205 1918300.531 1059359.855 973293.3604 2528769.28 1791868.813 3847444.469 3902330.314 2198405.22 2737590.456 3116492.516 2403281.654 2353833.86 2361125.351 3573249.987 2124112.817 3648440.826 1978297.257 2319565.034 2223053.617 3010215.905 2780061.011 2191112.393 2088061.597 0 0 0 0 0 467901.21 244719.8708 334888.2919 4164988.967 1129619.21 966225.2839 763033.849 2721353.166 3961423.836 2735958.964 3087305.214 2467325.782 2168275.587 4763887.537 5441638.279 3675692.157 2676997.397 1672870.778 3856571.731 2189554.667 502360.2824 81378.62558 4007569.631 2893607.785 3992859.607 2763079.796 3168165.341 3338135.714 4705393.469 2760787.211 2280177.512 6039737.154 3317670.73 2850200.66 2977707.623 1745155.599 1030299.78 2672261.386 1367782.697 1822075.239 0 0 0 38254.23555 - - - - - 103.9745 112.9 4 104.0082_286 704612.276 112320.4586 0 0 1117179.148 751491.9954 671029.5962 674808.6774 509740.634 1134695.364 1069608.53 1113926.985 1074834.756 1130246.86 1107611.029 1063641.705 919542.0707 1096776.927 991278.3451 476084.1704 1060022.77 1164454.938 1499656.798 1108762.732 1177551.642 1223721.902 1288425.858 737683.5311 1478659.243 820539.8393 652736.4259 975884.3725 798760.2687 1420414.516 1210535.307 1170949.141 1505997.297 1575813.045 635340.6263 1327438.627 991125.2552 580800.1222 445395.933 421803.827 693303.4109 1078575.181 0 0 0 0 191463.4264 0 1015663.024 675831.3003 1356731.64 1379862.187 1130056.437 900417.3099 1520088.18 949548.6536 1448544.676 585445.1435 1272759.183 1364657.812 1262123.888 1281548.705 671051.9482 1324078.672 1222474.396 964955.3849 1000779.746 1317884.644 704220.4538 942288.92 424013.8684 1519937.444 974063.2005 582669.2272 1080402.3 656357.0073 1063663.353 914681.8123 456029.9202 1055544.062 1089096.829 1029793.942 920649.2408 1497488.012 1227021.872 634386.1707 1039297.893 1138814.954 767597.1693 1467570.39 256537.8179 154973.1227 0 0 0 0 1000285.11 959168.267 909047.7716 1092466.612 679430.4631 841200.2227 1526486.056 828036.2539 726584.8973 1247848.278 843079.5587 862131.0644 1459660.977 717202.2678 732217.4724 974070.6965 1118392.905 1078579.533 1432858.334 1443640.162 567747.8534 626910.2176 819664.2919 1033429.762 1473301.523 1247832.916 1311623.558 1166159.735 1264273.734 825629.3851 1256653.356 1478038.829 941074.0386 964846.7389 698555.4038 1037425.224 892332.6971 1074054.665 527326.9569 1086425.836 1031134.544 1138358.601 0 0 0 170295.163 168160.3748 169661.1333 669991.3091 1201286.372 1028424.952 1092959.559 865303.3588 1074040.243 952991.6717 409523.9009 1602425.407 815944.3049 1334204.91 315053.1289 1389080.687 674166.6111 1573913.983 1007159.393 1198154.729 1505546.982 1448743.887 1031836.763 585291.567 1310702.653 650015.0551 1286366.2 1043712.705 1361603.96 922694.6739 1095925.889 1287622.309 1450332.281 850139.0922 1305838.218 862884.7509 1028385.45 927719.775 1277848.623 1049002.705 1069157.217 1002528.652 0 217696.8574 0 393801.2897 C06244;C06735;C11489;C19361 Acetamide;Aminoacetaldehyde;2-Aminoacetaldehyde;NMF;N-Methylformamide;Chlorodifluoromethane M+2Na-H;M+2Na-H;M+2Na-H;M+NH4 Multiple InChIKey=DLFVBJFMPXGRIB-UHFFFAOYSA-N;NA;InChIKey=ATHHXGZTWNVVOU-UHFFFAOYSA-N;NA 104.0082 286 4;4;4;4 104.0303_277.1 11985316.28 0 0 0 8782351.106 10461509.48 12462154.56 9157589.123 8498783.246 10439211.09 9330441.662 9815270.587 8242867.013 8814225.42 8925490.681 10667847.75 7028196.494 10495517.41 9713793.81 9104691.252 8595267.635 8658900.514 4835119.511 9508388.468 10955097.69 6202661.548 8575785.613 10976171.39 11356607.95 9743750.539 12005051.67 11779575.7 11001269.61 11694876.32 11105755.58 10498972.26 11072321.6 11397105.53 8921554.164 9711146.529 10350687.21 10719231.02 10442394.98 6644223.997 11583730.01 9175618.422 4851334.171 6091352.015 11346603.71 7591951.458 6021449.839 9441596.78 6760079.007 11223208.62 10140816.71 11456267.69 8310312.778 11042548.44 10290996.64 8351765.542 11108202.27 10950223.27 10620899.21 15027525.53 10706535.8 12165013.52 11012678.99 10849814.98 7287845.189 10669523.92 10195242.1 10098624.32 10477964.49 10430965.57 9696844.646 9457217.83 9487686.967 9951367.469 7506027.699 9821337.32 10733439.79 12297883.42 10055889.19 9852857.213 9835863.861 9697732.198 9644688.133 9414785.843 9800216.991 10086703.66 9879227.847 9720835.28 9497375.032 9383174.972 10555537.06 11131223.75 11611392.36 11760098.66 11582985.41 10267766.64 11452063.27 11159909.8 9425484.76 10867329.95 9924874.174 10375628.69 10802650.06 10269081.23 9752766.269 9484310.926 9520549.123 10628505.69 9437291.581 10352961.27 10511496.43 11986644.63 10595414.11 10325659.94 9826185.159 9593574.03 11067855.91 10679737.16 10268916.19 10500798.45 11072237.88 9469629.337 9569066.483 10112756.75 8814993.651 10893858.63 10571093.49 10645188.28 10701268.16 10962907.36 10182132.5 10137771.66 10342312.1 10251475.84 9004760.569 9360093.509 9036866.97 9315945.43 10418857.69 10325849.49 11228276.94 11780895.16 9447965.172 10774821.31 10997418.5 8096931.356 10310709.42 10951545.78 7893710.438 11099626 10378506.38 9752444.96 10397827.12 10586841.87 8251173.304 7481965.112 10041169 9934905.593 6092057.56 6386052.252 5999689.186 9469813.579 10359065.79 8050415.384 10447674.49 10927816.7 10829867.56 11372069.2 11328608.03 10332387.87 10019447.22 7959465.561 10418995.71 10948142.95 11189686.1 7881733.662 10697608.08 5181268.418 7610634.532 10269433.96 10701725.95 11302294.74 10349794.75 8110502.394 8365538.372 11813884.78 11809855.96 C03392 Dimethylsulfonioacetate M+H-H2O Unique NA 104.0303 277.1 4 104.049_116.6 508215.2289 1771203.018 997637.5305 793655.1786 6420129.099 6159381.064 0 3966643.838 0 7057105.982 5450036.095 6166319.092 4858855.655 6093407.794 3865842.772 8773206.387 4548453.223 3294749.86 5364306.682 3412740.242 4779733.478 9117093.274 3201789.305 3405528.087 6147723.837 7189968.949 0 3795453.8 6496902.208 4936391.514 6271067.412 4605155.121 4015893.275 0 4777473.412 0 1467825.836 5134348.408 3329319.698 2638593.273 3194216.69 4826180.231 8894249.549 4261212.163 8711212.411 6564920.751 1217230.593 704884.5564 1216653.562 523928.5657 594127.196 258501.714 2206095.478 2246521.423 5843615.377 3077321.658 3615661.197 4477786.624 4768403.199 4889823.528 1359409.519 2687191.07 6739951.749 7017935.905 8145306.202 3879513.45 4359142.693 5067164.5 6686282.545 4791024.739 3869035.82 5829361.138 1864201.422 1506686.193 4161094.442 8501078.381 4859111.385 2909036.15 4888103.674 6789570.128 4702556.67 4823493.739 7882861.755 7483053.816 4117781.087 10919544.72 5467459.013 4164534.701 3199953.727 9171810.738 3690366.02 4444820.557 6107658.724 5404108.868 0 0 456332.0837 1604848.378 1715155.253 1508750.041 2042111.361 2160986.231 5383412.082 4311185.075 6456809.503 3416962.66 3146415.852 3151032.187 3926359.671 7159638.41 7572981.448 3963466.518 5283849.18 4640329.248 2847278.371 4546790.727 3785398.403 4533439.618 4597544.18 3344743.378 1634740.24 1496638.784 4036868.817 3543662.154 6765232.633 7786550.08 3771617.55 7851395.443 11663717.8 10571076.56 8073883.888 6502444.483 9524556.241 4691418.06 8683128.24 2905322.033 3123128.693 4186047.162 3494133.38 3489136.937 3080620.348 3087218.235 1582572.825 1527099.137 1582201.204 1013343.498 1663585.816 1530439.207 1604232.416 1440522.084 5772023.914 2531522.558 2658737.824 1288352.247 5300656.865 6301582.718 4372581.634 6548682.019 4334880.153 3863768.139 6252515.829 6623468.981 4198828.634 4270341.726 8704265.546 7044659.862 4767858.568 1228209.361 1345386.355 6509052.991 6684542.462 6470114.714 3168635.415 5072946.556 6432804.979 8989646.55 4397194.028 4584947.523 5480220.487 4933638.354 4975797.736 3873354.304 4030006.826 10769404.09 7684735.592 0 2952218.161 1113234.134 1110084.583 1309129.735 1530654.667 C09814 Benzonitrile;Phenyl cyanide;Cyanobenzene M+H Unique NA 104.049 116.6 3 104.0528_51.6 4196042.887 3003530.913 3190159.472 3432109.122 589636.46 472715.474 242530.4624 182583.0228 368844.2814 0 412203.2812 2545258.207 4144130.034 300346.4059 475462.9927 658886.5509 788782.1352 811304.9525 0 840089.2202 441536.7898 0 1215866.693 445409.345 451710.4965 482516.0966 1223489.019 788665.6615 732271.5917 3537482.379 426436.7426 0 478566.7685 383675.8868 475386.7457 0 1859339.248 901258.9769 438850.0057 998550.5853 457946.9695 564870.6685 159182.0513 2450060.497 572713.8483 453763.3793 2872839.206 2847852.824 2645983.819 3645487.486 4094643.075 4059004.572 507768.0467 503568.4715 688077.0701 261757.1537 464786.505 0 258364.348 2363997.014 921996.9256 451577.1815 0 909346.7451 463169.5356 955900.9702 236768.7378 903285.7898 1091114.085 543458.8618 0 1216630.315 443553.6517 478587.1307 339481.0256 321331.6056 428575.1382 2755865.749 0 638096.3793 813051.9519 362542.2421 423245.6997 998765.4521 720085.8602 1725023.97 489733.1138 1383072.679 0 440476.6503 711672.9885 3760186.829 472190.0036 584364.6282 3320938.447 3319578.752 3263410.613 2337492.855 2732210.542 2707751.294 312456.6701 323615.0425 672363.72 1219326.91 3947879.343 444549.797 1323261.375 0 1123748.583 669523.2206 926515.2967 638084.011 0 2134858.042 365686.138 96199.82803 247960.1842 0 315090.8113 525491.3869 309538.6156 608319.5821 860490.599 947032.5575 2854985.779 347369.4612 344314.7458 0 449592.4179 4944193.538 111121.1617 545920.1597 2289201.633 211246.7133 884327.356 700986.346 414981.1351 999353.5713 0 1525163.002 377628.603 393617.2592 2551002.127 2588029.748 2415035.002 2801868.761 3332138.172 3061791.044 451579.6341 445873.6659 0 783362.3272 772346.5862 493468.4287 486403.3217 436688.1589 4942679.955 1195036.876 705062.4221 560078.6833 0 650028.0533 1136286.006 258250.8138 0 846527.1913 374184.1864 441398.922 465079.7088 1135484.559 493898.2063 2295330.698 597938.7369 418196.211 730887.5692 0 0 958115.4325 0 1288583.889 918875.487 731600.7209 566908.7144 291696.6848 521609.8095 588821.3377 593900.9399 3052632.516 2999202.362 2511599.797 4726056.544 C00580 Dimethyl sulfide;Methyl sulfide;Methyl thioether M+ACN+H Unique InChIKey=QMMFVYPAHWMCMS-UHFFFAOYSA-N 104.0528 51.6 4 104.0575_45.8 9190595.776 21747804.03 13690692.34 14092787.15 2398431.277 1916633.37 1590532.536 1723590.038 2028689.112 9215739.469 7440835.887 9623783.697 16353772.97 11662288.51 5948366.525 14182728.64 14435063.15 1851135.943 3308400.21 5125022.201 8661567.862 2842387.557 6344849.604 5346444.258 1817252.274 1936868.623 7953950.131 7340905.527 9444451.659 2663578.168 5266347.267 15005918.59 10087466.22 7126490.489 6240555.078 17571295.86 14749357.65 9299782.773 2503335.283 3128757.444 525492.9764 6741868.973 5513405.723 3050525.488 1364970.21 1490530.649 13081012.51 12733008.34 22755347.24 18952587.77 13984267.66 13929052.02 3488457.412 3421658.306 6957243.443 6165736.785 7827655.498 10889988.61 4367112.062 17186424.85 4159579.805 4951942.484 3338170.779 2935069.333 3750933.786 3006903.112 4245642.024 8680201.524 5865586.889 6374732.102 4625469.128 3492316.466 2974854.063 2966407.243 6875654.943 5468675.512 3614340.166 4869682.295 5128563.847 10717806.81 6846737.562 4851979.38 5192776.326 29756391.67 5892776.315 23172148.2 5532910.866 6907465.288 3459085.499 6804099.32 3800231.881 15197427.74 3677500.024 3684343.547 11354869.4 11021948.05 15265127.95 12443510.28 10069119.71 10206346.22 2492109.554 2461615.197 7821033.326 3224327.876 18735848.69 3717204.358 3818101.88 2921034.731 4824710.995 4353994.647 32799650.39 3381998.072 5540564.374 6787791.563 5858598.324 9032435.128 5222139.581 7459034.607 9132216.785 4253910.071 2432064.358 2354330.373 9626134.644 8575230.381 15993379.41 18468229.33 4268185.25 3708154.463 17595650.73 14353905.68 3559886.156 5959866.242 10093558.02 5205836.566 10869038.88 4814372.305 8203831.526 7449917.818 3993616.853 3315097.32 3106216.245 2946374.203 9120603.907 9138437.584 12978047.07 16988534.76 12795231.46 13127128.2 2094038.524 2191314.411 3240412.376 4179379.022 3651709.389 4462808.093 4108080.955 4833121.104 2284166.566 5120915.855 8263005.602 19918865.93 3181032.342 5966383.608 3160956.51 2289608.234 10458414.67 6117410.218 7981234.664 2261871.305 2073714.544 10502026.29 8668257.545 6283360.838 5912119.828 5700253.324 7204106.013 23336071.19 4224824.774 5541766.753 5596400.71 11613648.04 6256114.891 21192830.14 5506725.211 3116514.795 4567294.158 2851505.468 2767801.25 12518987.22 12658993.13 17372859.32 16178427.01 - - - - - 104.0575 45.8 4 104.0608_211.9 2362706.876 2600920.43 1691519.832 0 2065146.114 2640629.751 1735127.802 2580382.03 3503619.327 0 0 3573099.919 3097448.859 2115088.947 2359312.141 1388807.572 0 2557546.762 2740382.502 3965181.732 2853768.293 0 1130833.432 0 3699199.195 4492343.736 3580244.878 701646.3578 2999600.034 724872.1718 2745031.095 1246410.542 631899.6846 2718111.048 4806084.344 559650.0878 3726250.391 0 1310377.338 2578839.267 3072546.989 3792370.044 3002894.39 608364.0317 2412860.43 2797931.837 0 8546954.527 8563846.235 0 1620340.655 7651327.904 0 7531483.53 4572738.988 0 0 887725.9705 2769322.342 3236290.853 6233669.997 4097039.96 3474176.311 6556301.535 1620975.276 0 0 0 0 4813254.717 0 4059629.064 2431963.3 1904069.22 3441751.49 4201465.2 4622204.274 1965683.73 2515938.154 2402701.365 2187488.542 0 0 3794226.34 4882169.337 0 3958550.104 3331001.554 2220566.807 6720339.181 3740992.769 1524503.412 1305405.957 3175576.107 0 4386498.577 2173493.002 2289169.324 2447708.117 894543.6286 3410990.43 1442461.96 0 5244949.787 2073979.205 4011491.928 2700725.154 3089493.888 4962686.827 4413611.601 2970690.918 1698637.711 2698587.342 4659217.674 3830891.972 2513761.408 196288.4982 1806908.672 3708249.17 1630143.138 806542.7589 3225095.3 3408920.228 3578420.061 4652702.826 6942661.773 599730.0328 3040218.563 3426034.309 3792160.633 9016423.22 1419414.472 6810058.744 2696415.147 2573203.652 150195.0674 1090602.006 3267632.473 520479.76 1377718.361 1829691.517 2343129.985 2107046.03 4752194.6 5542276.137 2418729.836 6190146.564 5143565.113 586369.5929 1341326.09 1504821.056 2466180.486 3041400.911 268666.6311 1406300.243 5100107.604 2771615.244 2251927.88 2361481.592 2479384.314 1620403.398 1384642.322 2307731.821 5393993.78 5837391.925 6347206.969 4566064.784 2356654.796 615942.5721 4132672.841 2389217.182 2366346.918 5554055.657 3987843.86 3388333.582 1436472.193 3952909.914 4898742.022 4868598.872 2692707.911 3930967.102 3122815.048 1291066.231 954245.6234 139109.2712 2465601.753 4077041.313 3366503.247 1884215.311 2937628.69 1559599.469 C07499;C12590 Phenylethylmalonamide;2-Phenyl-2-ethylmalondiamide;PEMA;Pheneturide;Ethylphenacemide M+2H;M+2H Multiple NA;NA 104.0608 211.9 4;4 104.0608_291.6 3080063.306 1388372.317 4569664.057 0 4889369.909 4561654.311 7701408.693 3056045.204 7670608.179 5220376.282 5521715.764 4842164.432 3956890.912 9672402.951 7617825.093 6974965.917 3339982.056 8637390.722 5769017.557 1846570.383 3298231.287 9807485.845 8945330.058 10320007.22 10051904.87 10243906.81 7517668.693 9757964.6 8687513.664 6877600.755 4423404.823 0 8540306.949 10046115 9948317.639 10046039.6 7535463.835 10116342.96 11828346.24 3277881.876 6190495.174 9265717.109 0 0 11331789.57 6610231.196 0 5401541.143 10293400.66 14022694.17 14711672.84 8213355.297 0 13493892.52 10162643.54 7425404.833 0 11759383.27 12293342.15 13165210.26 8171738.077 6031147.971 4240065.655 8273820.049 0 0 5050473.039 0 0 3827351.342 5016628.229 4113689.98 4328142.126 5852436.991 5644276.833 3482985.486 4174896.025 6317341.87 5120733.017 5858860.45 5584895.114 4057580.782 0 6047058.764 3865181.94 3504124.598 5747255.533 6185919.714 7511400.132 6766214.776 6408252.451 4139679.518 5461696.912 4898845.598 0 5631038.08 5421756.167 5854832.101 7709586.472 0 7824909.791 9133688.291 10115644.88 6959986.296 0 8114529.353 4493117.461 0 8965021.956 6735987.457 5944703.985 8688435.849 6386690.255 7044730.245 6806117.293 716994.3676 7402044.794 9563738.197 4755861.379 7521187.571 7249689.241 9277366.401 0 7517844.988 0 6766777.655 9576006.979 7972994.947 8069759.48 3399274.953 0 8997537.547 8473131.743 9148294.595 8574522.796 7204329.271 10141227.94 9674817.053 8239589.278 7826279.062 9474120.646 0 8372327.719 7932686.222 7551854.228 6896404.486 8166080.872 8881508.42 8376435.238 6822698.319 7722277.343 8984755.296 10579009.23 9014695.841 6846827.145 6528857.754 3816696.363 7613923.198 8175115.315 8959101.085 7580387.828 5831118.669 2873068.595 1942507.142 0 3709167.776 4626924.311 7586994.134 7756198.682 9450484.163 8854828.964 8377512.714 7597404.66 7996092.831 6325066.707 5422952.307 5721929.723 5905637.451 8537372.195 10364807.66 7662752.639 5940276.646 0 7845313.092 9718039.562 8480881.622 10902802.36 8095951.272 8626051.178 10044067.61 8796704.379 C07499;C12590 Phenylethylmalonamide;2-Phenyl-2-ethylmalondiamide;PEMA;Pheneturide;Ethylphenacemide M+2H;M+2H Multiple NA;NA 104.0608 291.6 4;4 104.0609_10.2 735489.5066 604478.6124 517065.774 517421.9713 858026.1853 891943.7859 623844.5366 757385.5032 684377.35 870552.8011 865330.8521 933753.5624 882600.1571 845716.2962 907173.6731 913481.9899 1153194.839 813101.3342 889849.9015 866615.2592 1291351.103 1143243.874 1121748.059 803156.9783 1791949.92 1423541.345 1010176.926 1883311.695 950376.106 1219770.246 958473.386 1140475.198 1201083.672 884860.1758 822055.0374 1252516.93 1059435.398 872234.6543 907415.2401 939409.1926 972856.4213 1020010.981 1112331.504 989324.4532 1385872.847 2346005.46 1170309.632 1223810.795 929269.5322 1673472.934 1727808.866 1321323.751 1443320.691 1855957.888 1352287.969 1433512.298 1393450.349 1331254.554 1510408.473 1524093.577 1526851.385 1257220.751 1472707.677 1148416.773 1100146.204 1093942.779 843742.0295 805182.8028 792003.9288 595650.1006 883966.4602 659580.2878 698192.7359 571461.2816 768637.8501 869230.7033 812143.8506 912796.4995 612194.7595 721324.9534 788467.5224 706879.7227 738692.9788 919697.1253 645800.6379 797727.7352 682829.5924 659917.4611 785707.2095 744660.6645 825360.6058 997353.4279 763032.3831 624104.1463 723021.4642 762796.0174 931453.1092 680079.3981 813397.4127 636220.5064 975815.8063 940140.3312 941833.3003 570249.68 922805.5374 1095431.215 742038.7673 688471.1378 1110237.549 1075119.434 951594.2562 711532.8941 1019912.703 997058.1705 1288553.911 1059599.086 820310.5528 666932.504 1212904.579 1237260.797 821739.1329 825700.0209 767627.8845 861280.9535 787541.1581 1377812.406 783631.389 1210533.323 1147011.805 942952.4188 1441133.296 1385509.919 1135902.52 1210047.968 1067902.329 952278.0398 738178.468 1024905.313 1073881.588 1222978.844 960325.1395 1088187.726 609380.9007 1129251.02 1273450.209 1012428.406 696669.5465 565998.3087 1047430.245 1068762.569 830514.1388 775512.0967 658382.2057 784851.775 993407.8603 868579.5585 537155.0797 838970.8794 1035190.163 1192931.634 921053.8351 987999.2728 1001862.821 713923.6232 1170789.951 716053.8294 1390196.44 908853.5094 1068737.647 1161221.824 1315247.005 1019805.802 774500.3971 1086551.274 1316974.311 898906.8113 1093086.675 685978.7597 682635.7008 1440555.345 1145173.48 947368.1118 973232.6123 1576144.451 1334560.083 924068.7592 1616610.061 644691.9224 1033068.264 840570.6108 1171825.978 C07499;C12590 Phenylethylmalonamide;2-Phenyl-2-ethylmalondiamide;PEMA;Pheneturide;Ethylphenacemide M+2H;M+2H Multiple NA;NA 104.0609 10.2 4;4 104.0706_212.8 2076514.577 1517962.704 1453496.874 1922939.156 686055.0769 1113573.548 786450.9107 2157462.952 1351798.834 1117998.072 1302876.213 1573393.65 2808000.983 2086588.315 1299124.964 2176581.39 1325912.78 1741860.67 1267126.967 1969711.63 1924479.328 1286930.867 1419237.364 1156417.4 1463811.624 971662.4729 2322391.638 1868745.763 3697314.361 3471717.468 1840774.215 2480372.289 1475516.928 2293238.051 1793097.61 1879388.518 2415964.343 1489224.794 2000023.223 1754192.875 2222929.724 2693270.721 1701154.441 2881038.292 1692526.772 1913183.607 2427150.051 2058984.039 2703169.455 1614999.191 1857836.656 624542.6742 1830919.871 1266657.215 2528680.371 2877765.876 1818177.486 2266170.145 2247693.241 1561567.52 1586987.408 1221775.509 1440730.265 2739420.949 3137968.949 1549899.223 2645464.81 2288115.313 1935595.369 1764348.528 1184104.31 1561502.945 953969.5627 655035.3468 1423654.319 1568145.812 2268793.098 2603302.304 3169757.416 2743255.442 2341170.607 731399.252 1979482.629 1722172.491 2158728.708 1763434.645 2238035.67 1788419.424 1292758.825 1617235.005 1158896.287 1869099.056 1669285.398 1327644.712 1941643.536 2090141.412 2540063.31 1799059.347 2265978.756 1669569.166 1704480.076 1320028.75 1754270.997 662246.8054 2071593.172 2319591.024 1717165.58 1346260.401 2550673.319 3384427.479 2531262.628 2472790.122 2449220.877 2314990.176 2279232.258 1107959.414 2093670.592 1833213.37 1535599.186 1597381.244 1265222.954 909614.4732 1452888.008 1950817.832 1941021.867 545603.4165 1773939.082 1233130.418 1032755.583 2584690.996 1942225.702 2623753.144 1957501.449 1901840 1613055.387 2077311.392 1493709.353 1763137.814 1386585.912 1127838.004 2021044.367 1760184.092 1934992.045 3263711.666 2581129.703 2807385.33 2986955.178 2763094.511 2368492.572 1066198.261 1143681.087 1738234.237 2206612.146 1924202.155 2043868.37 1129876.194 2717886.316 2691482.174 2440732.932 1599120.716 1211705.501 1292328.439 848767.5734 1114443.954 972509.4082 1399284.087 1976974.904 2224428.116 1930929.829 1390738.339 3110400.044 1801350.14 2258524.446 809917.9247 1028625.688 1013416.447 1052594.974 2316383.742 1778263.059 1070159.299 1157280.023 1760885.835 1931120.919 1319550.425 2533013.085 1488736.326 1153494.483 2655060.855 1909840.31 2420151.777 2905827.139 C00334;C01026;C01205;C02261;C02356;C02721;C03284;C03665;C05145;C11109;C11735;C19514 4-Aminobutanoate;4-Aminobutanoic acid;4-Aminobutyrate;4-Aminobutyric acid;gamma-Aminobutyric acid;GABA;NN-Dimethylglycine;Dimethylglycine;(R)-3-Amino-2-methylpropanoate;(R)-3-Aminoisobutyrate;D-3-Aminoisobutanoate;(R)-beta-Aminoisobutyrate;D-2-Aminobutyrate;D-2-Aminobutyric acid;D-2-Aminobutanoic acid;(R)-2-Aminobutanoic acid;(S)-2-Aminobutanoate;(S)-2-Aminobutanoic acid;(S)-2-Aminobutyric acid;N-Methyl-L-alanine;L-3-Aminoisobutanoate;(S)-3-Aminoisobutyrate;L-3-Aminoisobutyrate;(S)-3-Aminoisobutanoate;(S)-3-Amino-2-methylpropanoate;(S)-beta-Aminoisobutyrate;2-Amino-2-methylpropanoate;2-Aminoisobutyric acid;3-Aminoisobutyric acid;3-Aminoisobutanoate;3-Amino-2-methylpropanoate;HBA;N-Ethylglycine;n-Propyl carbamate M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=BTCSSZJGUNDROE-UHFFFAOYSA-N;InChIKey=FFDGPVCHZBVARC-UHFFFAOYSA-N;InChIKey=QCHPKSFMDHPSNR-GSVOUGTGSA-N;InChIKey=QWCKQJZIFLGMSD-GSVOUGTGSA-N;InChIKey=QWCKQJZIFLGMSD-VKHMYHEASA-N;NA;InChIKey=QCHPKSFMDHPSNR-VKHMYHEASA-N;InChIKey=FUOOLUPWFVMBKG-UHFFFAOYSA-N;InChIKey=QCHPKSFMDHPSNR-UHFFFAOYSA-N;NA;InChIKey=YPIGGYHFMKJNKV-UHFFFAOYSA-N;NA 104.0706 212.8 3;3;3;3;3;3;3;3;3;3;3;3 104.0706_53 14524964.05 22375447.33 9674735.196 14991798.81 7678486.626 8831358.664 1724591.225 6337989.899 5381109.336 2362048.647 3770685.14 10729532.48 29244107.46 3625320.342 8063639.847 12825764.26 5396800.096 11846222.51 4831147.013 5490165.91 4071468.586 7352398.249 4426000.41 2840804.85 5882827.253 8021649.193 10954555.02 4621619.452 5185962.299 4994290.517 2121653.73 6727610.492 6504651.591 5672635.781 3051674.975 1689791.609 7355003.202 3391268.404 5702205.058 6224822.867 2378657.038 4692387.448 3349932.609 5000629.617 5889862.594 6497823.157 10787033.63 11946676.17 17022647.07 20237836.67 10732183.93 14996399.17 4076077.275 4846952.451 5322105.32 5185149.483 5417406.344 3356037.598 6191596.439 10859741.2 3204497.538 2204006.607 2685908.547 12483491.33 1821695.86 3105383.264 7627254.642 7515152.731 6772783.941 4199815.413 2916521.382 5248399.139 5832403.651 5648944.468 2670952.782 8033284.115 8120316.31 4382662.495 5817862.67 5965005.506 8421429.559 1908950.141 9595789.242 6056549.956 5649572.943 29023249.05 9629907.818 2920358.982 2182264.827 2941499.576 3232530.363 6229335.146 6336638.902 6268800.583 15789616.9 13377456.02 18829586.6 10488964.39 12214167.98 10443382.99 3849001.335 4869955.642 4500551.991 4892051.565 15761367.61 2396605.906 7116724.852 2350518.031 4128980.83 5756677.709 5006409.814 3293283.366 4414241.195 6435553.83 7642085.934 5459189.929 8938505.689 4608847.706 7898939.862 5635465.367 4632133.13 2982072.869 2407050.768 6996197.085 8923771.879 6441346.739 3482474.194 10435287.76 6480850.765 29954470.24 3666098.14 7776676.232 25395539.19 5063737.51 5967964.15 2565649.406 3184377.286 2476910.752 4994329.271 2418780.675 6373099.556 5776763.505 10757288.19 15869575.82 16637988.03 15382949.34 13796256.15 17163876.75 5089793.254 3810910.768 2558127.449 3957316.02 2289325.848 1279722.885 6864799.102 2326638.214 6192113.885 3284508.176 5378931.456 14506368.9 4042706.805 5353133.963 9702211.924 10429016.02 7722380.188 5177883.711 3022585.377 5608820.937 5173899.013 3608138.31 10199535.45 5182323.018 3905924.324 6248839.183 9943455.883 6880847.467 2567209.353 5835924.953 5846718.981 4193961.21 5677326.879 10535083.31 3516694.476 3766751.304 5086401.178 6832408.159 6878828.074 14633841.47 10346145.86 16802866.17 23499759.9 - - - - - 104.0706 53 4 104.0818_42.5 1839070.153 2599965.552 0 0 861527.3063 845416.4326 2535386.407 1846289.906 2300369.166 2955600.672 1767423.935 3261258.142 1803092.581 2198590.014 2301183.462 1119400.696 1209277.097 2299748.146 1429896.814 2525081.357 6721822.562 4092024.822 1032198.087 1488365.764 1026137.994 1192418.861 1200635.295 4146223.864 1615340.187 4937118.131 3115266.568 3156764.009 4643574.511 6557908.146 3271904.199 3038246.231 7190095.376 7218184.251 1559266.203 2311166.913 3140391.736 2583369.308 1453145.853 2556352.564 1712123.455 1338836.99 0 1316922.669 0 0 0 0 1591455.56 1430686.67 2270261.402 1205578.551 1550075.869 2132999.119 2771149.814 6191221.411 1107542.184 1872199.441 2490137.611 1385979.636 3061013.172 1854345.222 8404080.718 1183992.644 1589455.431 3066904.841 2706490.883 2330994.788 1482587.517 1366527.647 3431280.336 2348294.243 4699021.233 2842511.09 3345842.946 4862327.145 4013127.07 3794884.374 4528637.674 10854085.41 2625443.947 2798727.67 3421721.516 2070263.369 2345359.082 2652291.798 3551415.923 2360927.723 1493756.271 1493145.906 0 0 1804647.793 0 2133842.102 0 1220847.705 1281810.119 3313211.664 3098801.796 10219669.96 1620689.503 6591872.103 2494483.069 1652931.392 1749312.228 2984427.248 2054776.224 3464487.997 790566.9378 1346479.815 4813531.639 1922917.764 1428139.025 1994850.726 2658082.962 1115648.92 1223610.509 3687474.675 4691700.289 1861568.28 2860187.619 1676820.473 3396962.019 3756021.99 1015133.746 1761585.586 1492173.068 2806857.883 4004314.984 7581302.175 2920050.797 1651827.482 2343649.546 4004652.544 4397373.717 1356513.156 1269722.332 0 0 0 3559161.319 0 0 1237881.251 1346159.071 4432813.932 3354217.941 2664658.216 4655709.382 3250592.367 3655439.786 3547502.339 0 3092599.538 4518439.761 3957137.391 7335569.451 0 0 0 1481102.807 601077.9669 1208746.912 1253919.796 2018758.287 0 1495135.82 3620383.713 3642548.026 2953201.391 4121886.202 754239.7826 953789.6252 2625772.466 674106.1682 7774194.873 1048658.927 1757028.81 4878057.09 2705072.07 1298308.964 1680340.879 0 0 0 780597.2661 - - - - - 104.0818 42.5 4 104.0876_42.1 13471207.89 25084578.74 12388076.61 12285093.52 10306496.19 9127913.467 5618259.872 6703488.527 9466861.962 7328920.287 6765221.509 12804824.42 9417625.763 6291644.58 11117083.5 4881904.249 11736274.53 7874052.289 7356470.142 7367143.374 15589664.31 8582141.913 6888345.357 10072197.32 10383786.81 10678068.51 7208094.228 12701458.05 5451803.228 8220502.748 8718794.953 6234365.48 6801161.806 9954976.876 4111049.234 12138569.56 15510609.51 10825957.1 5349391.078 10510874.66 7009218.01 11476294.66 7655659.224 8324308.571 8922090.905 10364957.38 17716465.86 19128640.89 22639746.24 22856595.38 21310136.79 16561295.95 7287948.93 8681235.045 7479550.2 6334803.579 8077976.668 7772214.719 10430845.28 13478111.56 7211902.48 12776927.27 12991104.45 6603370.06 8128080.494 8759147.273 10167241.6 7656027.863 2725603.195 10709002.85 9997137.498 9409057.163 5921317.678 7126079.602 9998428.168 7001960.488 8497149.245 11423263.38 10171968.79 16872948.6 10408544.03 10270322.3 11615697.81 17023265.07 4159732.394 7311077.929 6704377.628 8374011.224 8238973.361 5650584.983 9268297.305 9766236.047 8177438.009 7142286.938 12641239.5 12556283.44 20295143.19 17779036.05 15422015.51 18633955.76 6237516.445 6170895.418 8529136.155 8886041.415 14667248.89 5923839.637 11120181.12 8233742.435 10702970.22 11638029 16960620.81 5781951.265 9996905.169 6128234.881 10975238.42 9531598.63 7428145.192 8200452.664 7518000.867 6783019.926 5485326.888 6371247.276 9830412.041 11346517.6 9172754.303 13042912.53 8064396.137 6565738.004 14405775.96 12500077.1 7803200.014 9611021.619 11972150.04 8891798.654 14029786.12 6762539.089 6293759.869 7153135.738 4734526.612 8466899.82 8429627.674 8391634.915 18686813.66 16778667.43 25404379.6 20978980.89 18434391.57 21112178.73 7906157.922 7849560.142 10643373.69 10816326.05 9736116.662 11206394.63 10820075.02 9103943.7 3770752.261 3333871.491 11731646.16 10209060.86 10928697 9295102.276 2810466.496 2933487.554 9002869.985 8186728.579 7861353.936 7834565.127 7107935.458 8477073.127 7772054.483 10050410.07 8638139.593 8261952.865 12715682.61 14099778.23 8095412.074 8730188.042 5742318.077 7348098.071 10794772.06 5409199.427 7462241.707 9559942.837 8617283.322 8810078.008 9059975.734 16840423.62 18823753.86 20604523.51 14066393.08 - - - - - 104.0876 42.1 4 104.1003_42.1 8995530.095 18726862.09 12208646.89 12624120.95 8215142.393 8176726.864 4698596.965 6787626.496 5483078.676 7456741.666 5169452.631 11315572.49 7306202.254 5024496.605 8000215.723 4617065.644 9020144.071 6437238.995 4113203.741 6222024.759 14419673.84 6188921.261 4832271.775 8250113.612 8394100.277 9145444.124 2469180.371 11493447.87 5697035.66 2088253.477 5706713.379 6800275.191 6755163.294 8699582.397 134020.8146 8715338.882 13156259.33 10638861.94 5388195.792 12754739.84 6691814.777 7932625.686 6337887.975 7408497.017 8643601.019 7832112.407 14204408.71 12506463.93 20677528.54 17973103.6 12598535.9 15509546.93 5539266.648 6721031.558 7820898.497 4343467.995 6405772.991 5815285.384 7459697.51 13905719.01 3905682.695 9786590.122 10045068.81 5157627.461 7415694.992 7498120.912 8476940.27 4844507.797 383663.8056 8691501.465 9705001.794 7645175.416 5151766.176 5553084.682 9448414.366 5905524.742 8049299.631 10236350.83 8975007.661 14315421.6 8911498.094 8466195.262 8004681.541 13343965.7 2465904.67 4209596.648 6522998.689 7912993.106 7443338.856 3589656.707 6876652.44 8184940.092 6902990.538 6585679.946 13862909.39 12574990.14 18369910.4 17583774.66 18421208.86 11982849.67 5095265.777 4292773.952 7428004.896 4863257.622 12755356.9 6622375.028 10153807.8 6870314.372 8122377.658 6894500.251 13838910.32 4529569.941 7181801.271 2919312.684 8043662.706 8551133.093 6148002.072 7799615.268 7512513.598 6366921.11 4735722.948 4719994.928 7088284.78 10388531.62 5766872.55 12763603.57 7432432.22 4940170.405 12178920.61 7955437.77 5900700.877 8948469.151 6976520.516 7697875.784 11378371.87 4858873.834 6227084.026 6424046.696 5075401.437 6807854.839 6481482.001 7000594.117 13042513.56 15163606.09 15604162.51 18333337.23 10655702.35 16586272.7 5737309.822 5887273.439 8846100.314 9514224.829 8480554 9934777.911 8747787.584 7378173.222 3068456.316 3479949.42 9850775.27 6245430.957 8177560.399 8343513.173 3316210.102 2283352.334 5766040.542 6660917.83 4884157.858 6411027.472 5769894.482 5332778.566 6660490.319 7283144.558 7996303.105 8305401.842 9073866.246 11191627.23 5106863.495 4150615.628 6392845.558 3588433.714 9026995.434 3206512.131 7020474.195 8440198.937 8513808.935 7406492.905 5627214.333 14644808.13 15936930.25 17048163.44 17058985.01 - - - - - 104.1003 42.1 4 104.107_43.1 2510766904 4723661516 2148274694 2124279174 1543673885 1378127225 718133972.1 1046037711 831225149.4 1052661108 825988192.2 1300642008 1061433200 843301164.9 942206331.9 725533650.2 1027970206 852174451 826586861.9 744888438.8 2674123839 1055170321 1041687915 1163127573 1434059429 1506919099 712255262.5 1800517555 736994007.9 1046245279 1011336364 823743719.5 883638689.5 1637976816 530682066.9 1272129496 1699357743 1472429138 601814166.8 1430896305 1103129182 1319869154 892029497 1388585901 1326967787 1391358006 2091556359 2117376854 4691813079 4922699210 2027189227 2037806948 1228591122 1601362822 892750984.7 634072567.2 952708637 781220532.6 986846946.1 1862354159 635267705 1212052955 1361839070 805950203.8 1096838985 743091495.7 1546625493 657775335.5 565476923.6 1284227116 1135112502 1077649341 1639836247 1665052231 1137048035 981418889.4 947060947.8 1797383035 1071613339 2156590052 1141822466 1154597925 1413952374 1887068003 482403210.1 881041377.8 723284511.1 1490674274 1101900544 806708269.9 1242106862 1116045297 1427173244 1395894982 2014216001 1943765498 4766495374 4511419942 2184680071 2178007439 1296042558 1049562011 734371486.4 809861699.2 1637860408 707028134.5 1305526796 1066873416 1129776770 1056265409 2977752179 638450102.1 1215445572 570954875.8 1049936921 1236900056 693608094.6 881549083.4 743232617.2 754877540.8 1507294149 1340560147 1123632526 1163314565 743894736.5 1298182729 997632694.3 700485502.2 2681022268 1396337975 924084300.7 1193768640 1231687044 1044698223 2288772081 856459856.5 833521273.9 1059762945 877314963.4 1331792954 1453932560 1510299904 2091204758 1968924622 4393530443 4166111246 2041591626 2149182764 1273909419 1532015860 931741785.9 1246690060 1721398470 1924223513 944142998.2 1173356777 1188911508 712835496.3 1320828011 843767706.1 1289674166 1050711080 553847577.9 665651475.7 562509314.2 659868294.8 481658724.8 1544536880 1475494987 667671235.4 730461538.7 1260000129 1211309040 862197686.2 1829925180 2183720300 630890843.4 774259716.4 1420765112 788533079.5 1587078338 520847852.4 742188774.1 1068735002 1143258179 1914750905 1976405177 2178091321 2205338907 4128835096 2838469307 C01390;C01949;C02020;C02223;C07329 Prenol;Prenyl alcohol;3-Methyl-2-buten-1-ol;Pentan-2-one;2-Pentanone;Methyl propyl ketone;Cyclopentanol;Cyclopentyl alcohol;2-Methylbutanal;2-Methylbutyraldehyde;3-Methylbutanal;Isovaleraldehyde M+NH4;M+NH4;M+NH4;M+NH4;M+NH4 Multiple InChIKey=ASUAYTHWZCLXAN-UHFFFAOYSA-N;InChIKey=XNLICIUVMPYHGG-UHFFFAOYSA-N;NA;InChIKey=BYGQBDHUGHBGMD-UHFFFAOYNA-N;InChIKey=YGHRJJRRZDOVPD-UHFFFAOYSA-N 104.107 43.1 4;4;4;4;4 104.1136_42.4 10193511.61 20115525.2 12697392.58 11378716.66 10621451.15 9447239.121 5290311.634 6546796.13 7757986.106 6445896.79 5600921.103 9833330.834 7235230.666 5847204.96 10159062.44 2462659.702 9051179.972 7176980.074 5449130.129 6596394.804 12770495.83 6771789.599 5821123.189 10871219.29 8363185.747 8129385.168 5170516.244 12161889.8 4960814.536 2851421.548 7785635.43 5608614.202 6437388.936 9199877.645 2513109.822 9615681.584 16263398.33 8666642.879 5206945.909 8880707.088 7079321.708 7889387.463 7013885.396 8056761.633 7897155.451 10836777.94 13504128.94 13604399.39 20082649.29 17879714.73 18262293.43 12815132.4 6219990.96 6242827.622 5953673.503 4539884.111 5088621.432 6264023.604 8795861.042 12157937.5 4812619.94 9701395.991 11197266.88 5231108.299 7510495.762 8067235.85 8432491.502 7303958.418 0 8911167.368 7979584.464 8200204.857 5093128.804 5273053.815 9439726.044 6063713.188 8392822.646 10645260.45 9945002.373 12928702.71 8355262.744 9421102.694 10473017.35 13410645.39 5557215.441 5293872.268 5789175.099 8239867.204 7555826.401 4225457.388 7405978.871 9638906.171 8329025.642 6490967.413 14372144.19 15335583.86 16993068.85 19180234.14 11133545.09 17128479.21 5063277.724 4616953.237 8009131.385 7515766.313 12922415.65 6465825.186 9008479.503 7023185.19 9969894.28 4103515.23 14096449.39 4779443.48 8495680.833 5898379.076 10535685.79 7808641.287 7248741.804 6331100.772 6949832.507 4048643.426 4450220.602 5710358.037 8952761.207 11137019.75 5038866.429 12599993.17 6550170.033 3719727.973 12656235.97 11788176.33 7918716.145 9464912.598 6871893.606 9449769.044 11366684.73 7160001.349 7212376.031 7588352.917 4887799.209 6458212.044 6020638.733 6501696.896 15486403.7 15690070.3 16230020.28 16406026.5 17190323.74 11287891.08 5784514.686 6243932.519 7998300.924 10340459.31 9197403.417 8151552.13 8764202.755 7979803.41 5676312.611 2165850.687 10851522.07 8898640.08 9845132.465 8017139.244 1488059.704 3007717.435 12541759.65 7223669.745 6696356.83 6011814.872 5465703.811 7185336.271 6657063.881 7400330.67 6144822.358 8254364.606 11706024.37 12045781.66 6144314.833 6923464.518 7282153.033 6699893.764 9583665.458 3431226.595 6749827.647 9193783.122 8665605.809 6898978.82 7418307.939 16616520.14 13448332.71 16877074.21 11072925.81 - - - - - 104.1136 42.4 4 104.1264_42.2 12911145.42 25871799.47 13181358.78 12737605.67 10743347.38 10001702.54 5720099.651 7639484.681 9972399.473 7404405.266 5680832.19 13655569.95 10091695.83 6255338.51 8996702.213 5362679.683 11099886.9 7528032.146 6407159.986 7188456.269 16657970.35 8144940.721 7484521.723 10134981.58 9711137.19 9398420.028 6884469.162 12707892.77 5864849.829 8604003.884 8086050.929 6509091.091 6771029.828 9594875.296 4955745.725 13143747.95 17011175.63 10328935.95 5440192.476 11777960.28 7481330.989 10489868.42 7868912.286 9451949.568 9458886.792 9674274.864 11682056.45 16707480.08 23929747.91 21407738.23 18668267.58 17572323.04 7897306.61 7875936.678 6851112.879 6422339.296 6954379.939 7538953.384 10524838.12 12774728.85 7457450.495 11783423.96 11741070.11 6850036.651 8861367.531 8284644.018 10730661.67 8184738.363 2305022.262 10084103.48 10094729.14 8507096.457 7243795.805 5967309.883 9476607.425 8065886.149 8478222.678 11011608.65 10048143.19 15275255.59 9125999.991 9696820.885 12337243.65 14815548.16 4399623.647 6864300.89 7078035.445 8402002.275 7035501.901 5516832.028 9431740.943 10517440.37 7547803.202 8238222.113 16016675.76 15259846.61 24559236.12 21846591.32 18592125.73 19189496.78 6319958.804 6027191.741 8274253.765 8309918.152 17055429.91 6640300.187 9916119.039 7685605.924 8778679.829 11557513.26 17123363.26 5250883.296 10254227.85 6051262.336 10943779.09 9350647.458 8057010.038 7223247.572 7194732.908 7293964.08 5792154.397 6366112.425 9408824.875 12102824.97 9153143.509 13546727.97 8815315.704 6074082.207 14313792.95 11077869.86 7498216.417 10662126.27 12822713.52 10104684.95 12102270.03 7091156.41 6412012.292 8847071.844 5369906.978 7967532.673 8431717.209 8438950.102 17309790.83 10690844.79 22165311.79 20860468.77 18689293.76 19196862.42 7777713.268 7752322.501 9785381.211 11839695.67 9638671.57 11905913.9 10366284.7 9789231.988 5611048.49 3153344.872 11784469.24 9710985.768 12134030.56 9907158.648 2246242.715 2588082.934 0 7900981.191 7191276.482 7578957.836 6771276.748 8459395.505 7422594.538 10372927.47 8557019.565 8635266.701 11817972.2 14548197.16 7818941.896 8190203.788 5452082.795 7123680.731 11264416.77 7544490.738 7338945.383 11012522.56 8723586.675 8949162.605 8962950.666 15759125.74 15871058.4 20501468.73 15550531.33 - - - - - 104.1264 42.2 4 104.507_291.2 5400314.291 1888709.194 1710558.23 0 5271424.762 7294050.726 7913993.618 6784551.866 4860332.144 7263753.012 6192672.638 3936573.295 5651258.481 2642554.943 3214277.444 4397447.296 6697400.046 4923079.179 4981187.191 5905726.249 5329566.384 5250369.474 7755252.208 6692425.499 7465871.833 7383292.965 7010511.573 5538175.931 5590942.559 4315008.326 4306894.56 6711445.523 7089349.978 6638103.624 6209887.21 5896991.705 5175890.01 4593677.783 5951974.574 6911893.905 7073170.131 3859081.008 6246726.783 4486269.268 5335410.766 4364259.995 1370536.978 176952.95 365774.3288 446606.9143 870158.9956 330046.4215 5415106.222 6905977.81 6497942.044 7122383.934 5721902.028 7402159.944 7077087.286 5322053.183 6413432.607 7743547.354 6842730.022 3551510.953 7582175.754 7043519.804 5577735.103 7317398.837 6218112.639 4584365.58 6164970.799 5662368.416 7048595.916 6885507.836 4573231.594 6524055.9 4044209.222 5248808.373 5475535.095 4470554.944 3359598.672 4704189.949 6455127.921 4511581.037 5872566.092 6853825.919 4850317.549 6729658.021 5839662.847 6441305.304 6836918.478 6800417.103 5241367.562 6276721.088 1170301.036 250640.8629 1090960.976 1181670.955 1205466.803 1095203.614 4696747.845 5665796.145 7127451.885 5041690.195 6201587.043 2266186.018 6986322.251 6374129.149 6331684.846 5990598.036 5016392.864 6488613.417 4957717.368 6321694.852 5162899.186 3714437.962 6783847.387 3952192.074 3366566.033 6145913.11 5305778.562 7065755.162 7522854.761 6358946.115 6214777.697 4799253.954 7985580.36 4582961.296 6386287.093 6577618.462 6421854.278 6734014 6429439.299 6133706.005 7024116.028 5233284.219 6946547.681 6756974.13 5166275.769 6793306.453 2615803.825 6902488.475 538776.7954 484396.8207 1350221.628 689832.0758 455978.6252 1036094.81 3329266.857 6733139.747 6626974.411 8260710.406 7520652.505 5285892.789 5078510.515 6655403.211 6826842.57 6261907.621 6719274.08 6957416.356 6729669.219 5485236.866 5545827.035 3949140.391 3143409.148 6892980.293 7673477.995 6993159.791 6734937.214 6780984.985 5214910.341 6081853.431 6162153.896 4199950.023 5897807.132 6196133.825 5719667.308 6724007.625 5179972.335 6777206.299 7130744.701 5144238.195 4739002.226 4013992.932 5686799.178 5985507.315 6258059.582 1482894.891 1231023.151 258237.5403 1583081.538 - - - - - 104.507 291.2 4 104.5283_260.8 764585.5186 1106548.571 829133.2295 847643.8677 714646.9053 565844.3684 819389.2842 907252.0525 955538.2028 475192.744 773965.3894 339988.6003 602555.808 930524.8889 441696.9168 397331.7936 1029428.435 637015.8967 521462.6816 716816.7373 699142.7235 134139.0663 853453.4703 666227.5967 415026.9179 751138.1464 525740.9628 926647.382 942076.5405 256920.1831 599845.8727 674395.4016 1035213.355 341457.8893 525294.7198 786593.3504 465965.1933 464782.0324 310608.1789 629940.64 362849.2953 857434.2562 773997.8671 809002.9308 627909.1629 328458.0593 274829.0104 377756.538 322504.7431 611198.8695 191211.2805 674911.5766 1122315.257 963601.1733 738063.6076 241988.3389 591786.106 543331.6164 683416.2531 664983.0433 616434.021 583812.4421 589243.1784 872446.2972 744782.5954 752795.7022 764621.0816 742887.7052 577970.6519 746448.9774 484099.7556 478249.4901 500657.3078 316028.5724 449673.2555 341803.3815 583790.9278 639879.7418 635697.8141 519602.9497 775157.2316 1315950.669 353642.7778 842271.4834 694096.1579 718980.7304 556546.6254 995859.9425 451375.1688 544817.4085 442274.6108 892701.7049 452045.0465 900623.2128 586596.5909 497373.44 492058.7507 513448.1529 412133.5055 453170.5009 307345.8799 415510.8871 826201.2863 609325.9785 751786.4652 297402.4214 994931.8089 515190.3706 770578.499 965580.8476 278263.0899 963338.4495 397342.5573 626068.2391 730300.5462 877944.7213 550340.8472 551969.9245 388465.3389 959686.452 698819.9691 413624.0217 1019463.207 451168.3469 773178.5781 890545.545 784371.9506 793880.3917 418120.6332 362080.0145 384335.0012 743305.954 569846.4526 470950.7165 541856.0395 743109.0326 1096066.721 610076.4282 667952.3548 704128.9711 497152.7249 926421.4086 487763.8688 255301.6922 275125.9524 411702.2988 511513.6652 528447.9285 254741.8023 693802.584 617559.131 856908.5002 650247.9859 554002.4682 502726.1732 333262.1365 962956.9111 1070363.663 664484.2202 447740.3747 724618.6893 498627.9179 272850.829 0 0 845784.2435 861049.6229 292881.0357 690765.5425 1235904.186 519777.2584 534781.5066 970291.4923 863007.1256 681551.0126 575808.5637 594725.8538 730749.7107 840633.9368 509888.9576 397864.306 709885.0621 465270.855 741443.6571 813119.9311 837847.5551 880209.0648 218480.2269 336708.8727 470957.8224 296427.2504 - - - - - 104.5283 260.8 4 104.532_271.2 2039429.029 1079044.756 0 0 564351.4585 407012.1097 773699.2352 717729.8693 627334.3672 579336.7727 616103.8394 628387.2748 501493.1659 653815.2615 554033.402 971330.433 718051.6316 615390.4616 668756.2786 691260.9011 737146.3522 751320.2022 774485.8735 849799.6787 748576.947 879509.8792 705505.5778 613620.5254 872052.6354 695816.6858 773056.1973 771961.6699 729568.1433 651734.5155 881876.6091 711803.0654 937984.2208 880280.6971 755799.3189 754895.1229 615021.7249 959252.1759 782454.9676 646947.7531 843668.1834 753708.5939 714594.5119 732278.054 612914.6927 629356.1484 508887.332 601441.8144 1254779.408 661353.7027 1022880.055 755225.9036 931595.7366 663521.3131 853513.3964 869606.8769 541000.7252 827621.1627 939824.3643 1243949.891 1576050.314 752885.1446 523454.1775 852774.0595 470436.9403 576988.0156 652812.1067 1252697.559 750782.1602 840547.5666 204898.3729 525960.3627 957881.8226 580641.2093 936305.2999 743628.1925 564688.3613 1100855.092 674691.8428 730569.6916 891577.6583 327029.173 1022384.59 589288.4829 755982.7179 919839.9155 473771.4753 272195.9067 846007.8474 962933.6188 564034.3795 553438.9798 683385.0455 765262.3985 478457.3802 849344.6414 657123.3671 382664.626 650415.7551 723135.8181 715479.0233 750770.9198 1314991.842 854152.264 843784.7366 884488.3549 747108.1625 1102091.538 1071666.538 1078141.929 813233.882 676420.0326 885310.8716 651238.2719 891101.3734 680719.3675 786800.889 612737.9105 407615.3837 358394.2918 456000.9675 999144.5933 1110882.643 983456.2837 1070203.383 695990.329 815149.2986 1007865.869 1096512.146 1105638.997 1098778.736 696064.6235 274661.1922 831135.192 591807.579 480496.621 328924.5636 503077.2638 530777.7284 481086.9168 440261.9103 637535.259 717764.6131 778677.9999 395463.6539 390274.1495 973004.8152 664578.2884 815112.9182 470874.7987 764701.555 832375.5116 914639.4874 1125221.149 813027.2903 759893.0969 1144243.081 483460.1999 127888.206 201788.8551 636315.4236 784918.7567 1035237.612 369048.0755 726001.737 618385.0617 967454.5171 1326817.096 677652.7489 850049.9049 780475.2178 842141.6959 1003380.499 871968.6879 719866.368 981913.2705 657023.3723 582253.1801 934057.4672 1137857.556 1296220.135 496707.5563 610650.1237 857800.5948 694587.9276 979586.1133 515751.6157 - - - - - 104.532 271.2 4 104.5468_117.3 0 414739.3986 0 0 3617977.457 4329334.803 0 1253707.436 9220302.893 6451768.002 4940636.635 2730856.222 7474406.117 4945813.417 3264100.09 6623612.249 5142006.517 2334061.453 4226143.988 1658897.834 6882104.46 4955659.527 1776274.877 787440.413 4682184.567 5033533.587 7258349.244 7363148.54 5309872.452 5566637.811 5865685.826 4470471.072 8653056.544 7573897.565 6336018.825 14146080.45 4842287.044 4260991.195 2120425.192 3600620.072 2869386.258 8015638.177 9089623.463 7975090.951 6482115.376 6038378.574 544384.0217 124041.8952 1041093.63 1586852.865 2178643.034 715228.7762 2729231.455 2731140.644 4680652.079 3384901.792 4394844.575 4039578.421 3961300.543 5968931.134 3569864.669 2160788.036 4230482.005 2448269.482 3282866.757 4907116.29 1804142.142 3994775.971 16685076.86 5072163.912 3265780.423 1879815.292 1998561.966 2243368.959 3322255.115 10623127.21 4499588.641 2966454.41 4470763.177 6019501.399 4420168.537 2405180.086 5929542.776 7474654.22 3388975.825 14419195.03 6574892.269 5920126.643 3477602.323 6943392.367 2623324.757 3553386.578 5639490.048 5396959.004 1691524.939 1195208.953 1095621.625 1250442.745 1379493.996 1369361.702 1498791.85 1528774.512 3475542.532 4783712.067 6456203.806 2603930.882 3693903.24 2847595.146 3310589.38 11313079.75 7805219.716 3560262.561 6257877.41 4480643.485 3699947.25 4617010.758 3583460.621 3408646.734 3815942.137 3798452.079 1734507.526 1273279.339 3599383.485 3319262.506 7182312.674 10888401.63 3306421.967 7842310.603 12484574.21 13775239.93 8189393.664 6748871.288 12163521.08 4845573.255 9391512.303 3970610.474 3633094.341 3950534.647 4140674.841 3766805.663 3864341.23 3805367.873 1500690.694 1253311.539 1456004.429 633236.3065 566792.0474 908803.4874 912263.7519 773738.4572 4856872.023 2151848.889 3110084.704 1478924.863 6157576.386 6292497.366 3253471.795 1967657.998 5208780.879 7453743.831 5741787.711 8784245.961 5212593.606 5166713.03 7899890.054 7289250.133 3212072.969 779527.6028 535351.9344 6602939.529 7847057.205 2790177.275 1229657.969 7286588.492 6837744.068 7738098.06 7824401.076 5155380.368 7409159.704 3713618.671 6290135.647 5021652.507 4424990.469 13029607.83 9651537.199 6023433.888 4869044.465 838400.2619 522095.3953 655386.2901 268348.0653 C15549 Anthocyanin M+2H Unique InChIKey=NWKFECICNXDNOQ-UHFFFAOYSA-N 104.5468 117.3 4 104.557_80.3 1094661.232 0 0 0 780078.0484 776531.9666 524070.6101 579967.5447 196892.613 934309.9316 892516.1084 413930.331 367017.5245 558997.1959 649061.0299 1114663.844 743733.3464 490019.9973 988053.8503 472704.1063 716193.728 1266945.752 243339.7458 893908.1196 736890.8956 863756.6674 396687.218 773384.5816 1095005.609 1124372.324 584065.2627 749791.8515 403734.5547 621711.2671 870518.1658 429261.1757 215084.477 503894.4908 704375.2131 798161.0091 611593.8062 981013.3695 1076638.656 1071927.599 965194.4376 1052102.185 0 0 0 0 0 0 225227.4027 330574.8897 929541.1766 452215.7426 589223.1399 850907.956 807877.4167 316855.8243 852843.6064 920316.9435 1206612.695 741573.7164 769589.5644 630085.7508 540771.405 685807.2846 1051665.828 352705.9024 697541.6784 700092.6137 214664.0202 218167.4329 744607.5334 1289220.757 934289.3615 545322.5887 473142.2996 809964.7121 1057851.204 847487.0089 830078.0669 518301.8253 897541.3248 447968.3071 756337.3458 776414.0493 902851.1919 1308533.279 547344.3698 958732.6173 698182.1611 633200.2008 34940.13993 415470.913 2094937.185 0 1090015.515 0 237676.4915 198319.7688 1189858.583 522781.6245 526241.8236 866668.1804 1058003.008 877849.4156 878223.2984 0 395380.7521 697160.3858 1269215.308 950702.0072 762251.6576 649385.6356 694000.6357 745737.0327 856734.48 1180451.508 177276.1688 244603.6036 832924.7349 1031051.977 732833.2511 902878.5809 699222.8256 911928.5584 1114226.418 422078.3326 1263082.959 818080.6233 338122.1358 652564.6883 1273310.814 631332.6783 866403.3992 805554.9207 930776.2789 650438.0464 589981.9141 747836.3992 101964.8049 44649.95928 0 0 451104.0915 819138.0724 328621.6106 350648.9917 699512.8017 540647.1791 460277.0608 519963.079 883737.0713 885965.414 832576.6545 1206760.63 690151.5718 535215.1497 843262.517 1426303.008 0 0 0 722333.1863 713029.0858 361104.2646 261750.3119 918397.7467 692626.7846 453370.9151 495082.7798 871475.5621 730666.087 1515838.103 1127420.025 888576.4942 1769164.234 684750.9191 610233.1605 696542.9608 970279.5332 805203.3821 590526.7724 526508.9838 520062.8335 240726.3954 0 905561.2434 1172470.556 C15418;C16453 5-(alpha-Phenylethyl)semioxamazide;5-(alpha-Methylbenzyl)semioxamazide;4-(N-Nitrosomethylamino)-1-(3-pyridyl)-1-butanone;NNK M+2H;M+2H Multiple NA;InChIKey=FLAQQSHRLBFIEZ-UHFFFAOYSA-N 104.557 80.3 4;4 104.8164_43.4 0 0 0 0 2402011.176 3055816.823 1883976.244 2575090.975 4702248.959 2761338.25 801296.8251 2688787.513 2748353.999 3195311.705 3738509.786 3100988.797 2785757.516 2064386.782 5243335.065 1898681.672 2857221.68 2008256.413 2277029.291 1606062.362 2807055.145 3044669.562 4589782.13 2245679.884 2274839.513 0 1357913.609 1865449.246 1716985.596 1339265.155 4855598.184 0 2850583.45 1478014.372 2628215.522 2840194.92 1157112.652 4603411.378 1094799.886 1698184.504 3400817.686 3714417.176 0 0 0 5802018.098 6526379.815 6038034.165 4149829.378 3528842.225 1942013.252 1912824.235 2261622.585 4337980.782 2271488.819 3061592.21 2835330.675 1824216.081 1434174.925 821580.8095 1445337.773 2754428.959 732865.9702 1872811.824 2814246.411 2682368.093 2928896.527 819223.3611 3378979.542 3864812.899 2727499.401 3010433.005 1330731.802 1762602.032 2787071.041 1524488.709 1403810.696 3110987.593 1579823.029 3148270.326 3640777.713 5730977.6 1947559.559 1880343.686 2461677.28 1910322.978 2708499.685 2043976.489 4306043.359 3867018.847 2677561.226 1119764.753 0 0 2679691.275 3196967.954 2641632.014 2607062.39 2865829.162 1330630.128 5849991.159 1393645.544 3309064.199 3914330.419 1720418.299 5371553.319 7103284.784 1216962.415 4112409.196 1995700.62 2659573.296 1651433.768 1999133.692 2059121.63 1147076.861 1110820.978 3176140.27 3211486.811 1260261.454 2135258.784 3444421.025 3647068.472 2149044.644 296238.1408 3510251.309 7142758.299 3169555.611 1496257.086 3584737.141 2116152.627 4353648.599 2280345.533 3176162.895 3393607.69 2284366.866 3146871.312 3239476.435 3898553.523 2921106.024 3534413.579 0 0 0 0 3632816.786 3194159.875 630161.2497 4444456.837 2649419.973 1248038.852 3271025.808 4021778.459 1030656.406 1246672.383 3142595.808 4539090.399 1536271.86 1342963.068 2790205.537 0 0 472793.0618 3281561.64 3250240.085 3067434.132 3300447.896 3532199.67 427116.7111 3126157.333 1640586.965 4017719.902 5037091.49 1963859.942 1489942.322 4583003.576 2599979.254 3160675.301 1719738.463 2906751.304 471545.2114 2854772.465 3427686.213 2952385.628 0 0 0 0 - - - - - 104.8164 43.4 4 104.9079_144.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310645.8179 328518.496 0 0 0 0 0 0 0 0 0 0 0 373327.1558 395357.4418 454629.5134 0 0 0 0 0 0 0 0 0 0 363818.6526 393749.7759 354010.3054 0 0 0 0 0 0 0 0 0 0 0 0 355323.6609 357733.7695 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361988.1551 475936.0802 449635.0709 443771.6897 488220.9139 467966.2275 0 0 0 0 928469.3377 0 0 0 716458.3765 0 0 341147.9891 0 0 209505.2786 0 0 0 0 0 0 0 0 0 0 0 0 442005.4258 497403.1281 441707.2514 457314.8604 570988.4575 488289.5824 335764.0957 0 0 0 0 0 0 0 0 0 0 415749.55 359492.0665 585135.8888 502205.625 328272.4637 0 0 0 0 0 0 0 0 196706.7154 337578.6084 490092.7955 515094.9222 680286.9186 725814.7046 315605.445 0 283706.4901 0 0 0 0 0 0 0 0 505013.8892 602688.0132 0 0 0 0 0 0 0 0 0 0 0 566102.9862 433118.2065 488780.734 0 0 0 0 0 0 0 0 0 0 360540.5047 500115.4602 585426.0962 0 674470.4083 217006.4444 0 0 - - - - - 104.9079 144.8 4 104.9923_62.6 19341459.96 5556206.308 16455654.82 16456189 21222979.38 20405562.8 16915360.88 20853542.87 20893008.01 35189303.77 36043883.09 33564077.04 21051472.67 26780451.24 17777009.17 27148321.74 16289142.16 15413073.98 25177538.78 30237441.96 36852096.83 26073832 16269114.56 21561885.96 20354941.79 20818239.62 16789891.73 40816290.17 27284205.33 22075837.95 24239054.78 25397033.27 16347652.49 16791051.91 24130106.56 31490896.36 33309699.46 23008174.44 21648292.15 20877740.51 21631600.75 21914424.09 35062191.37 30613480.67 21568062.1 21127276.54 16577148.28 17309599.99 5534755.366 6762300.342 12578758.92 12851033.67 15015345.25 15044910.52 25362507.71 27415358.76 28157423.41 24646862.53 22305653.25 45452173.8 23567440.4 23432842.14 27498073.16 28806531.71 26400051.23 19240631.4 26157332.27 29561327.77 30082338.06 27278149.73 18159730.62 19474758.18 13754496.58 13287364.08 24793708.92 33003712.28 16378944.89 26186859.21 24596576.67 21784501.49 25951580.17 24330504.22 28745269.32 26255299.54 20717006.64 31258912.66 25354143.92 20186884.14 23534348 29278149.19 18983677.48 23689898.4 19871810.47 19776098.73 11501058.87 11258970.57 6089064.057 7152704.06 15050637.53 14923652.06 13813504.82 13807426.31 29046047.23 17926857.91 18442495.08 18570066.99 25825539.39 21815121.37 26563118.82 25024836.38 7029627.46 31770399.65 25385692.79 34682080.83 22512393.17 21706651.32 20426761.45 30330805.38 29610270.62 27801105.42 13635112.35 12625363.12 28230576.09 16501548.78 22868197.59 27654431.3 23919008.35 19760034.42 30279880.34 30077426.06 29277917.37 21514859.77 25369003.79 21359026.2 35008274.61 26878219.12 32388646.32 24772421.3 37591736.64 19054676.04 19782750.39 20252086.88 14864970.86 13951319.1 7830699.282 6621383.758 15513091.17 16289493.54 13508160 13550139.14 23449585.67 16044251.1 19860915.69 19477638.06 28865821.53 20412738.06 19045989.99 19887451.16 24288628.59 27538922.86 24369065.45 37445711.02 26559468.41 20934345.55 25505424.71 22229188.45 22590215.87 13172065.5 13096201.01 24331313.18 25467322.11 31625506.94 16209979.53 34693626.22 33645630.37 30616770.09 27244242.18 22305541.67 18482537.64 30433584.66 32393609.79 24719906.42 22606061.04 35982292.82 29012593.46 20714976.75 20350955.11 16815184.34 17064569.85 6592685.229 24385849.97 C00033;C00266 Acetate;Acetic acid;Ethanoic acid;Glycolaldehyde;Hydroxyacetaldehyde M+2Na-H;M+2Na-H Multiple InChIKey=QTBSBXVTEAMEQO-UHFFFAOYSA-N;InChIKey=WGCNASOHLSPBMP-UHFFFAOYSA-N 104.9923 62.6 4;4 105.0335_17.4 6011749.488 9793902.984 4653972.676 4107502.376 244373.9808 0 616639.5569 523747.2232 0 0 351895.1402 575447.5974 644017.7283 953027.2852 778523.8837 765643.5919 994575.9713 643767.311 616712.9609 387782.4377 643260.4016 663285.5177 563901.0646 524197.0969 0 733526.0535 638673.9175 959200.6456 708315.9155 814051.0797 608840.8465 565721.1462 1081416.947 565416.3931 595581.2164 413677.0046 578974.1953 0 426629.5192 458510.1398 542915.2843 970226.4319 980481.3918 827982.6517 905048.4092 469607.4739 4645582.346 3282955.132 8269561.201 10069765.03 4837276.532 3670894.813 727505.3981 732785.7159 1119226.51 1158826.461 1257876.597 1045162.095 714751.2501 651688.984 763762.3912 899651.5393 136304.0842 970585.3751 751976.6528 614142.0392 552852.5786 549751.9928 0 619254.8307 479298.0385 560108.8949 734195.638 1231756.02 559934.8838 898177.5789 1082365.341 1077731.891 1101748.123 857699.7361 740110.3937 916099.9101 0 690204.3384 710328.2882 0 581718.1536 683801.0547 615698.4116 640066.1783 605654.9457 651754.3733 670574.591 1090160.714 2924178.116 6159499.769 8303841.626 8282022.193 4557689.888 3799352.507 669684.5669 568768.2446 411678.8269 502183.0206 457111.7105 649808.1063 391449.0914 606604.8266 1222355.441 8233928.781 852469.4059 964245.9706 1009877.127 1055204.798 1449945.448 787171.0276 476985.5036 462679.0518 338023.9538 0 939860.2155 372146.9991 304323.5344 622178.5637 0 0 193943.4729 1050557.098 690495.4872 897582.5045 856914.3878 692054.9948 0 257999.7577 440314.8477 761956.9138 685877.7206 407993.1492 430372.4682 926099.3838 618597.2087 1071917.788 3424640.949 2662213.046 7788703.297 3476399.224 2240235.805 2129335.1 864248.593 788075.0477 889936.1107 795345.2498 752469.13 704627.8487 732311.8691 1148154.213 5112359.127 744186.2956 813687.052 0 750369.1888 768195.2618 0 7000142.445 747089.4817 0 1061500.415 798187.3559 833783.4421 1028819.02 1095265.772 831828.566 1062101.593 0 661054.3284 0 932369.0862 691714.4335 876517.1115 0 722259.3859 0 7508427.598 858266.7202 936343.5792 851076.6333 581876.25 2266355.276 2604171.173 4183173.698 3478156.113 C03243;C11445;C16207 910-Phenanthroquinone;910-Phenanthrenedione;Phenanthraquinone;Phenanthrenequinone;4-(12-Epoxyethyl)-89-epoxy-enediyne;Anthraquinone;910-Anthraquinone M+2H;M+2H;M+2H Multiple NA;NA;NA 105.0335 17.4 4;4;4 105.0335_280.6 1452581.348 2370309.705 1249446.589 964374.1081 940751.661 969245.595 1324412.43 853713.4575 0 0 904029.727 1856999.186 834362.3648 2967026.204 2159959.641 653317.5073 2292617.625 1376614.953 1152514.557 793901.3528 1756477.359 939365.2565 594832.8081 19057.94499 0 1484098.373 881397.8341 2230269.278 1115679.196 2155855.141 1228249.242 1553410.741 976355.043 1562478.584 402375.863 899343.3797 1283158.432 0 526121.7151 909815.3408 1148632.053 1594416.886 1601573.905 2375860.18 896928.4217 1112565.107 1929134.219 510694.5543 937476.2893 1446007.666 1151128.133 1522358.16 720034.9431 943938.1381 3054969.437 2754725.627 2144048.402 1193564.72 972149.1373 1713208.675 1823087.433 803904.487 821464.2661 926718.0125 1549957.647 489089.6444 587801.3988 1217750.978 0 703019.2228 872266.1405 924691.6745 537487.031 839273.7603 950864.4121 1159457.138 992937.839 742870.9343 1014519.633 2228289.964 1529309.644 859287.7659 0 581617.1161 527983.206 0 1222123.549 1364683.649 1613507.259 1478847.083 783173.3595 1131616.623 1497215.285 2920393.748 2477922.337 1243823.898 1086857.311 1102916.492 1379045.723 1403384.681 965366.7775 1100697.918 798636.38 1008385.367 489065.5417 1660935.242 1173480.93 1259687.907 1936240.264 2532083.432 1169736.192 886697.9201 2243844.013 986789.6128 1344624.059 687781.5041 1080949.568 363420.4213 915374.5322 0 183244.9478 2510625.168 2269461.873 740200.4861 0 0 681360.0136 1956146.847 1225195.02 1666014.501 2383256.918 0 0 1269113.631 859186.9493 791165.2617 455357.7647 597228.9794 1283798.509 1873655.237 1356904.045 2343199.975 1530405.075 1884420.44 1467408.494 915691.8902 1635900.599 953722.1254 78874.61202 1719233.084 978889.6293 890591.1633 749467.4645 434055.2769 1842477.801 0 1944640.282 1032636.57 1415993.227 0 1312366.29 1224112.156 0 0 567192.4483 0 0 1500367.062 793192.4781 2148752.486 3342165.73 1266609.03 688557.7646 0 1390302.823 0 0 0 585009.661 0 564012.1943 0 2288642.48 2428940.741 1332233.742 2139667.662 1288075.605 706862.8202 1277459.734 1184338.3 401473.4872 C03243;C11445;C16207 910-Phenanthroquinone;910-Phenanthrenedione;Phenanthraquinone;Phenanthrenequinone;4-(12-Epoxyethyl)-89-epoxy-enediyne;Anthraquinone;910-Anthraquinone M+2H;M+2H;M+2H Multiple NA;NA;NA 105.0335 280.6 4;4;4 105.0546_45.4 0 0 0 0 2073296.09 0 563682.1692 0 0 0 0 0 0 0 0 0 0 0 0 554701.9086 1000117.378 0 523341.903 749217.2129 0 0 0 0 0 0 0 0 0 0 0 0 0 0 600618.9299 1232577.162 0 0 0 0 0 779986.5746 0 0 0 0 0 0 973820.8541 0 0 0 0 0 0 342303.6591 0 0 237201.7457 0 0 2916579.418 0 0 0 293674.2139 0 2560678.604 311742.7324 210938.2735 551191.3107 0 0 0 0 0 0 0 0 0 0 0 466445.8394 1890759.96 0 1409811.751 0 0 1017118.814 0 0 0 0 0 0 0 534927.1378 687616.1142 1544448.078 0 0 0 741567.3948 0 0 0 0 0 0 0 0 0 0 0 0 0 478284.278 0 0 0 0 0 0 0 0 0 0 0 0 2412563.75 0 222755.4248 0 0 0 0 0 0 0 0 0 0 0 0 320817.9798 0 0 0 0 0 3219947.747 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C00989;C01089;C01188;C01991;C03197;C05984;C06001;C14601 4-Hydroxybutanoic acid;4-Hydroxybutanoate;4-Hydroxybutyric acid;(R)-3-Hydroxybutanoate;(R)-3-Hydroxybutanoic acid;(R)-3-Hydroxybutyric acid;D-beta-Hydroxybutyric acid;3-Hydroxy-2-methylpropanoate;3-Hydroxyisobutyrate;3-Hydroxyisobutyric acid;4-Hydroxyacid;4-Hydroxyalkanoic acid;4-Hydroxycarboxylic acid;(S)-3-Hydroxybutanoate;2-Hydroxybutanoic acid;2-Hydroxybutyrate;2-Hydroxybutyric acid;(S)-3-Hydroxyisobutyrate;Methyl methoxyacetate M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=SJZRECIVHVDYJC-UHFFFAOYSA-N;InChIKey=WHBMMWSBFZVSSR-GSVOUGTGSA-N;NA;NA;InChIKey=WHBMMWSBFZVSSR-VKHMYHEASA-N;InChIKey=AFENDNXGAFYKQO-UHFFFAOYSA-N;InChIKey=DBXBTMSZEOQQDU-VKHMYHEASA-N;NA 105.0546 45.4 3;3;3;3;3;3;3;3 105.0642_43 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1835535.908 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2805356.75 0 0 2811465.8 2310576.145 3011700.026 3229495.644 2733700.505 2331475.446 2547782.38 0 1661790.794 2127031.462 3036721.432 0 2275452.793 0 1665456.338 2352238.162 0 2721533.322 2531204.887 3367516.47 3358053.91 3590356.962 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 105.0642 43 4 105.0699_105.8 915223.8867 696239.9521 657341.7464 1117036.712 555303.5521 662743.6103 717000.0516 684881.1876 919950.3326 727914.2934 595625.3652 842877.6892 845662.4933 518357.2255 1100014.107 1022397.034 694337.533 586967.5326 530887.7341 684338.7317 588158.2714 898162.9218 721052.0662 918905.6302 0 534200.1932 862276.592 1116012.731 840194.2717 969693.9554 682684.229 761045.5443 610718.91 574200.455 923376.2658 757396.1163 986711.2574 579043.4586 968470.9012 616352.2858 446697.67 760075.0935 563423.6157 662830.4427 286920.1174 623067.6133 725324.1221 1226848.628 1214478.216 614308.7008 698167.6792 963616.8326 675098.9607 657884.7783 865922.8863 1391849.452 1142193.702 984677.3398 1064129.263 935157.3917 1434633.717 1009683.066 519293.7981 1525420.563 751270.2343 1132179.016 956816.868 926828.8524 597009.799 670098.8703 799055.5783 832316.662 501083.0919 817957.5549 536356.3427 700310.2219 699162.5548 631949.4468 769712.3529 531627.2225 759101.995 795738.6671 761075.2638 581647.9049 506243.2261 269026.7163 484071.6427 499010.929 593530.7014 429919.1609 467479.8344 565822.8562 451774.1181 557749.7937 694879.4474 1004810.879 701059.3454 1153446.043 934865.984 1117877.395 909672.0716 386839.3331 671576.1353 797479.1087 794108.8385 563934.5441 935492.9885 804049.7748 695308.9817 922831.8736 994236.0118 779450.0584 1091241.858 924491.7342 437737.0244 735807.1485 939547.617 583587.4873 593751.2775 717130.1936 683712.3162 805369.4004 608791.1207 524145.5241 0 612723.0217 706527.2573 765828.0229 873692.468 693696.268 849923.897 497700.5191 0 745354.8704 1321652.373 397575.9332 370452.1595 632997.8658 688430.889 435694.1565 695590.4046 811529.3543 558284.2136 982681.1466 653165.0498 694118.5432 953661.4873 1018571.558 669529.7242 989720.4533 964998.0933 654242.748 253834.3534 714876.8672 925189.1885 0 1296699.727 904883.7533 446582.7873 0 747036.0504 0 0 0 0 0 0 574122.4213 774963.3961 683525.4038 800203.1379 833490.827 0 0 468121.7392 0 0 908131.1749 784072.4795 0 807783.3319 514284.7535 0 884794.0936 646003.9592 792525.6053 999011.7471 792400.935 515908.1046 626741.9185 804445.5244 C07083 Styrene;Phenylethylene M+H Multiple InChIKey=PPBRXRYQALVLMV-UHFFFAOYSA-N 105.0699 105.8 3 105.0699_200.3 810127.9864 1470323.689 1042887.103 1533584.477 1699175.432 1834770.712 1230334.49 1665906.803 1513747.235 1464522.77 895582.7701 1579728.81 813879.2259 1209319.039 1365638.61 1315341.142 2032411.211 872287.7939 1374039.697 1102354.77 1367764.346 1795531.46 403253.192 1514294.877 0 1180543.789 861569.8232 1199214.548 2020926.977 1045053.548 780461.4985 1764312.845 1392140.366 712332.7439 1020564.28 1250159.503 0 1239109.663 1316358.359 1275752.096 1808197.422 2194001.146 1190957.197 1705991.055 950490.2147 938702.4237 1537120.278 1032993.025 1563369.573 1576777.36 1140080.247 1299897.226 1410258.075 1096933.54 1679239.856 1470352.483 1541621.906 1791834.185 1017708.75 1330021.018 894614.4056 1390910.668 1399542.588 1247937.771 1971523.192 1369382.133 1877879.038 0 0 1232348.614 1146611.667 1170517.382 1730299.83 1045221.559 1672625.634 0 1237362.255 0 1717597.559 893357.6164 897352.3107 1300921.766 0 820440.2303 1545827.723 1280034.054 1113568.52 901522.2409 0 1509401.498 0 1310095.55 1208697.208 1341384.164 1350070.612 0 1319559.219 1118706.969 1053145.316 1537271.247 1328364.407 2340486.409 1107774.809 0 1030591.992 899555.4304 1479767.347 2084238.582 0 1392650.884 882996.2739 1037370.975 0 1226110.08 1810097.052 799843.5856 943121.19 1900383.747 454902.9909 926349.5326 1328127.61 0 1072210.34 1787267.408 0 1108241.558 1527068.468 0 1426309.175 1801252.43 1828675.993 1538545.568 0 1563389.179 554669.9286 1184464.185 0 1067721.986 210710.2256 0 1104727.936 836785.2035 1397440.195 1630278.536 1216313.823 1878189.904 1983170.187 0 1576297.24 1767338.87 619496.6016 1870751.979 1800939.957 652497.958 814366.876 0 1017130.147 0 1805642.534 0 942146.2394 1263082.11 0 795281.6611 882137.845 0 0 1157258.478 1095250.337 1002747.158 1705137.557 611498.3182 0 0 1000728.604 0 0 1606014.842 1165994.296 0 692092.8361 992729.793 0 816677.5616 1064640.52 808882.1178 791789.4429 1402504.017 2088821.037 1908751.559 1305368.394 C07083 Styrene;Phenylethylene M+H Multiple InChIKey=PPBRXRYQALVLMV-UHFFFAOYSA-N 105.0699 200.3 3 105.0699_29.7 3694747.711 15905921.34 7387796.103 5976125.19 1642274.062 3731426.625 1664503.031 1967566.579 2786171.374 2752707.115 1862676.357 1665215.113 4445987.845 694679.9174 1314426.68 3608099.027 4620891.599 3512825.684 1780599.428 1315459.17 2099949.62 1091899.291 3300503.701 951373.2184 3297976.069 1909400.038 2224813.787 2088811.814 1560804.344 552186.0581 3293438.788 2784336.269 1694828.824 4070548.84 1253460.768 2310841.064 1879994.911 3678643.579 3700208.845 0 912154.2147 4043415.25 4952257.677 2980004.559 2576097.317 1999489.199 6797125.659 5231563.22 14725434.48 14176175.69 9792629.912 10343896.94 2499893.178 1828935.533 4153515.97 2653198.13 2865955.205 1507034.198 1345055.062 3764700.031 1731715.385 2068369.503 1373364.916 2594866.177 1064879.781 977683.3321 1289442.894 2004913.412 1981627.997 2260086.611 1031493.425 1231256.237 1513346.903 1842073.05 1051285.62 1571083.381 1247292.522 4430716.263 1663675.845 1982384.759 3672111.99 1288146.802 0 4291535.274 922524.4053 5830516.22 3156534.608 1598974.363 926829.1719 3853412.046 1641961.801 2858394.387 2190683.266 3045941.816 7567387.808 7870537.837 12832929.6 11793418.62 7512326.335 10046897.51 1677493.014 2375594.596 3027258.376 1517925.04 7168658.433 3258801.146 2214272.989 1621121.684 683733.1041 1028545.606 6625028.608 1631901.625 482205.0743 1309080.897 653826.5727 1570552.105 1070121.358 2673739.848 1201351.363 939402.5613 1286840.034 1272677.847 1797180.326 1772999.629 2174922.231 3949949.2 3190510.94 412911.5255 2430121.082 6108165.548 2248927.129 3413146.375 1477610.784 1456690.149 1361509.673 1156247.576 3409794.344 1772937.31 4551265.485 2063004.453 3584379.415 2840995.775 7573893.785 8082935.567 11748027.79 13592568.79 6972777.999 7278310.287 1459237.151 1940362.522 772431.8817 941256.7073 2193322.355 1596344.527 690244.6929 0 787803.0356 1649847.063 1977547.453 1980627.598 658666.122 1069818.745 0 3414580.569 8084019.468 0 0 1660830.255 1315865.634 1077754.356 617186.3433 3545861.386 1357811.861 0 1936090.909 4005605.105 839351.2395 1290715.781 1391264.851 0 0 3133178.284 530745.3191 1245727.605 2751544.465 2086686.571 2552573.33 6841034.254 6021863.191 11947035.61 7336920.171 C07083 Styrene;Phenylethylene M+H Multiple InChIKey=PPBRXRYQALVLMV-UHFFFAOYSA-N 105.0699 29.7 3 105.0843_42.8 13140157.87 13274119.66 15474597.91 15253163.05 34242686.93 34203467.71 15252546.41 16017816.63 22813146.86 22224635.52 21538416.27 21905350.65 23597495.92 22663165.47 19514800.24 24225903.93 23050046.14 18374027.65 18624388.93 17558709.12 21788811.89 30456024.2 30638165.17 21616872.66 34832459.28 42103216.76 20009602.21 19338736.15 21314190.32 21595117.43 19701992.77 21863608.17 19001162.38 20106330.81 25869353.28 22081427.98 25312125.55 23408688.55 19425326.33 28197361.02 22004030.92 30050841.4 27687733.33 23358266.54 40406334.71 36470007.57 20432487.21 20846668.09 16207749.52 21375686.49 21783948.08 21025523.77 39463434.42 36024913.2 14422587.74 16982337.33 17370122.53 12607364.11 15233722.62 15589819.05 21245722.43 23837351.13 25815012.35 19744880.55 23732380.23 22931588.99 21769015.35 29047994.7 19752474.28 17820681.99 20804676.59 22114749.95 31314008.28 31431380.82 16905667.03 26919802.98 18003744.8 19583780.13 19343237.11 18846069.22 18632571.3 25209660.82 22202458.6 18363505.6 22621098.82 20233930.76 14623238.47 22270536.72 30674231.15 30888010.87 28642865.59 22805081.68 41450591.54 41443078.99 21603428.49 24504471.96 24490088.38 9952594.502 29836484.33 20881499.91 24579737.03 27988985.89 16768132.68 19797156.8 16693167.81 24454193.36 20221075.1 27134951.48 21888705.85 23482658.5 12880913.96 19786482.1 23329712.06 18032489.5 18693004.74 24312734.32 21288600.88 18794718.23 23241839.52 21870483.92 27752177.16 27507917.91 27657624.9 25681719.55 14587964.55 21042380.74 23604485.13 28622002.44 21449953.44 20547135.14 28807362.91 26408142.13 23409077.88 31493600.49 27737160.62 27398703.39 25291134.85 28119180.27 26620981.31 41740538.29 39723254.94 37997049.94 21276305.48 19914989.61 11863943.1 16841705.41 16221349.16 17668246.67 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669960.3764 991930.6151 928963.1291 932097.6795 871891.2008 633037.9002 717023.9086 690583.6927 676074.6388 643297.3254 713498.2881 604410.1578 772421.2817 1169600.907 767785.163 756190.4623 603307.4105 769007.6975 631922.4695 564530.87 629501.3579 800526.5402 688995.4548 735712.1281 630786.9569 650209.0494 642277.3722 649025.9742 523921.5847 591929.7361 619496.3044 660986.026 695044.006 536771.2329 595715.3654 764920.4862 716312.5837 707106.9339 782857.5693 825592.7259 562984.2053 580065.1618 630209.8642 596700.4393 942637.9001 815750.7945 1001038.41 553386.0761 - - - - - 105.4921 150.2 4 105.9538_184.1 2091471.484 1102310.531 907905.317 1206587.536 1572447.552 2785328.252 2641031.221 3638110.34 1486666.11 3184552.475 2010875.706 1959632.055 2295849.985 3757250.941 1646696.788 2856181.527 2233459.115 2564418.109 2679824.058 2392121.453 1402017.7 0 2118949.149 2326452.972 3147290.536 1654445.609 1942495.955 1882659.018 1682591.083 3958094.767 2111658.762 1694142.782 772983.2069 1502533.771 1631201.583 2429663.256 2837034.166 2380418.683 2746169.921 0 3976661.166 2464729.795 2195124.712 1592978.568 1079905.227 1695230.214 0 1691536.636 2035424.545 768665.1886 324445.9837 687658.3808 2507122.531 1427368.588 2121644.205 2106855.362 2767347.052 1941468.202 2335334.426 1545457.779 3560515.422 5268234.759 2712023.827 2204642.343 1129696.012 2129844.217 1392640.177 2159532.346 1677347.556 3326629.057 1205214.371 2576194.489 2156597.205 1972791.755 2318771.097 2129674.849 3402259.542 830806.3802 1330234.832 2321697.82 2856951.868 2816252.833 561685.8584 1236414.012 2369270.885 3067993.156 3037176.863 2433924.473 2055671.033 2585894.564 1204338.913 725910.1739 2040019.189 1399778.19 927214.0105 643435.2903 382795.6001 737237.3214 740459.4896 865860.324 1698022.981 1909491.755 2825294.052 2233550.465 0 2914214.103 3637161.181 1110073.867 3937034.816 2468895.906 2645674.551 2605597.006 2717419.111 1719360.985 875813.2325 905895.7055 4164571.093 2909977.847 0 1633616.908 2104306.109 3105609.585 2273104.252 1944505.244 1725228.482 837382.5519 4281078.461 1525558.87 1978572.677 1746511.389 1029924.49 687241.3044 2165434.917 1609796.514 651064.8986 2504360.25 1012984.841 2067668.602 2351140.456 2112079.83 1956646.076 1257698.96 411005.4704 922717.4327 578000.025 510118.8546 502943.4034 505980.0403 1933929.671 2266755.871 2989763.866 2013393.306 1912557.409 3634317.665 4288306.349 1608803.335 2694575.204 873166.4336 2379465.753 2077358.041 1532084.003 1828429.762 2012002.56 6089061.375 3130192.945 3177134.342 3606502.592 1979875.594 344087.0601 2010975.702 1848932.71 1225339.426 2082900.625 2170633.258 1611907.446 1491621.664 1642336.267 3326389.628 3517923.869 2303498.676 690537.0145 2179509.364 3214558.476 1842181.874 1604651.654 1209271.863 1852694.299 946431.4186 541492.9377 1070712.594 671932.1215 - - - - - 105.9538 184.1 4 105.9538_279.7 1845956.494 815326.2888 1257758.502 510015.0941 4063756.308 1762632.64 2423331.504 3134758.279 2089053.535 1039627.074 3103906.352 3063659.253 1048377.494 1242351.305 2232320.517 932452.8111 4624059.541 944651.1607 1316716.506 2038270.61 1372748.449 4750843.712 2737167.147 1687702.124 2146746.459 2620338.578 2527679.195 2645657.93 2642351.394 1037210.155 2816527.888 1102253.838 3912774.931 1560248.523 2668221.664 2684462.822 3377816.758 1497711.479 1726350.712 3104727.459 2128415.771 1738889.69 2277246.691 3283971.216 3979600.807 1262557.376 275877.2205 734387.4754 137219.9041 86317.789 472284.2481 280692.3719 2082177.891 1932456.763 2945058.222 2506654.998 1271897.548 3390382.261 1163005.631 2086205.266 1733541.048 2780039.398 3273101.957 2336738.754 1143246.616 1552593.564 1602730.102 3737183.741 5194185.264 4935912.688 2220983.186 1151337.318 2829948.718 2373907.123 1966434.907 2098916.915 1346892.574 1556059.364 1790563.886 2739087.59 1710496.712 1126639.897 2808420.49 1642710.479 3732755.138 1758595.834 2177575.478 1279315.583 2924022.361 2481457.84 2496516.454 4144590.703 3838059.736 2785138.51 476928.564 76187.15454 863720.128 0 113858.742 0 1876827.33 969126.584 178076.4814 2336228.552 2539320.142 2795842.896 2343038.519 3794824.375 2504123.89 1485756.724 1571331.322 2906971.211 3821220.87 3813102.863 1897263.173 1242077.874 1239722.848 2890743.516 3690172.679 2294096.363 3608282.142 2509886.871 3284976.868 3363178.392 1683832.444 1792326.061 1053562.886 2113532.213 1711716.825 1834487.565 2647315.816 2499146.446 3309422 1545430.59 1910103.908 3463753.259 1514056.255 1762990.636 3661925.24 2275125.825 4757004.856 3202955.805 0 0 0 0 0 0 2024507.897 3045174.37 3038509.691 1536906.492 1471983.27 3726179.509 2080405.053 2195804.576 4432926.551 4054513.457 1722444.008 3638205.546 1893912.985 2707368.595 961123.8533 3315994.29 753869.5208 1502109.674 0 1368826.168 1941671.447 4198972.404 2643211.82 2773303.671 2467589.126 2058511.79 2892637.587 1889992.027 2826452.758 2398888.989 2924546.048 3330868.795 2164347.211 2971035.791 1984865.603 2714550.957 2815270.798 1814494.826 2645226.834 0 0 0 0 - - - - - 105.9538 279.7 4 105.963_292.3 0 0 0 0 598203.5759 617928.8936 593202.6697 791901.2399 539183.4907 519878.9501 723183.7821 439576.0618 570348.8506 604197.5266 506730.5954 656155.0041 839703.4776 844563.373 463143.2916 780174.9313 634300.0663 747880.557 757821.4814 563026.9052 544317.4484 546879.7844 492921.6261 690236.3544 646930.5415 938556.6384 896841.3415 599078.6914 521204.4243 713393.9501 737979.1633 413898.314 504277.5659 684077.25 350185.6094 584100.779 446011.8815 730060.0116 574745.5199 718173.1922 457212.882 494988.6337 0 0 0 0 0 0 529374.738 848937.6589 814623.483 691943.2647 913098.9239 550357.3734 633971.6711 321567.9531 748164.5399 710363.2089 1104335.463 554547.8914 766647.6559 615658.8106 803254.1172 807728.1375 485539.3538 409009.1463 765065.2817 613935.4557 262990.4504 230617.2636 613513.669 761892.4444 721882.8002 507574.7225 335807.3943 806499.756 560161.6988 656538.6065 925122.7332 540194.8182 541729.8136 761827.7319 717013.5715 736241.2661 345752.7005 467910.5966 585882.5971 660894.7577 438150.1761 656326.365 0 0 0 0 0 0 491239.5295 182795.4011 593884.3102 599384.7803 832923.0533 706516.3045 594951.8216 715292.1908 654838.8565 558244.8657 437919.6965 733596.1711 816631.7158 332423.542 539786.5463 650284.6871 675105.5923 422506.4542 692527.5799 691854.8801 389132.2071 587541.2117 739823.5154 689272.0406 774520.9466 594726.9388 490489.6603 671054.5836 765914.989 710613.303 489135.2967 626542.2062 705506.4754 530337.9603 1045965.81 452197.2221 604369.6178 1050111.917 486882.5711 803025.7207 468844.3968 695624.8827 0 0 0 0 0 0 457641.2056 731866.1278 555829.2731 410817.1487 624271.4219 666636.0938 774937.7462 566341.9295 827404.6891 721227.6473 872000.9391 318011.7479 383536.6286 770562.701 1396938.13 0 1484175.042 568681.161 583055.2808 375211.3233 434775.1578 681451.1123 629604.7189 871143.1409 760508.0855 655403.12 418815.037 532369.4177 589824.7555 520482.6385 627802.3827 636110.8886 495799.5121 581727.7849 739353.52 374600.0306 593605.3074 255657.8406 320621.1412 0 0 0 0 C00288 HCO3-;Bicarbonate;Hydrogen carbonate;Acid carbonate M+2Na-H Unique InChIKey=BVKZGUZCCUSVTD-UHFFFAOYSA-M 105.963 292.3 4 105.9813_157.7 0 2297494.442 1540453.263 496104.9829 635103.8558 855211.4538 488968.5699 1550882.737 1186577.87 1462463.696 1649464.851 1568047.032 1322158.26 1960843.522 1093899.895 1756369.342 1642861.362 1354156.163 1354786.169 1268182.738 936859.4952 1008385.83 1752615.353 1328815.535 1093264.1 1013747.998 1024927.957 1828823.923 1759974.27 2132232.967 2044400.155 1814859.829 1476490.501 1340159.99 1358601.663 1125416.852 1498330.88 1057786.209 1278073.016 1141825.476 1434001.499 1726249.88 1446596.077 1019625.967 827528.5632 1164893.788 2767261.202 2815101.64 2186048.575 1441954.6 2668707.93 1746956.999 1086034.154 1579407.802 1728035.688 1145120.144 908177.6189 1978701.251 1589772.681 1233140.133 1883139.306 975124.1563 1127503.325 1757629.85 2077564.587 1957782.654 1642986.526 1457249.362 1541976.841 1745171.722 1475106.766 1580223.786 1359831.47 1243883.847 1541769.853 1682482.354 1644600.343 844390.7477 1405081.659 974395.4481 1543625.027 1614211.63 1123684.462 604536.866 1405039.566 1640935.562 1210792.697 1187623.099 1579967.753 1361199.681 1176970.907 1472473.454 1287958.526 713160.3347 2332491.181 969611.539 840128.1719 824271.5848 1487062.652 2301322.402 1481440.785 670047.3694 1480382.435 1385507.614 1581051.821 1497458.558 1444644.191 1397470.031 1265119.285 1708098.97 1303137.376 1535242.054 1340583.499 1893253.766 1490757.709 1142977.228 741850.1489 1181259.333 1469212.825 1180173.091 1042214.233 836097.9833 1400435.705 1531462.94 2100922.391 1266901.288 1151945.316 1745226.823 1244546.785 1682369.971 682527.8821 1548546.704 1860807.489 1833319.413 1600760.065 1181516.088 1458737.829 1395785.84 1650533.488 1328901.143 950921.3748 558818.5491 2235647.357 2516522.127 2589869.257 2621250.48 666254.2022 1634220.54 1380544.716 969294.3269 1591669.25 1745048.246 1562958.296 1549215.22 1185058.989 1406917.961 1690712.012 2075117.052 1343126.744 1474898.719 1370844.43 1254522.764 1143271.585 1597460.587 1269897.76 1279799.454 1504003.021 1506364.399 903689.1483 1034418.364 1138719.25 1353395.965 2073815.647 1424242.482 1266461.776 2024684.602 1370875.415 1244906.398 1607654.925 1350874.493 1415760.111 1562345.035 1499388.284 622389.8869 1073429.955 1429748.062 1338377.735 1631266.558 1025780.634 2389372.326 1269496.236 C03918;C04625;C07095 24-Dichloro-ciscis-muconate;24-Dichloro-25-dihydro-5-oxofuran-2-acetate;35-Dichloro-25-dihydro-2-oxofuran-5-acetate;25-Dichloro-ciscis-muconate M+2H;M+2H;M+2H Multiple NA;NA;NA 105.9813 157.7 4;4;4 105.9957_68.5 4443334.545 0 1668411.486 1153428.585 1265735.977 1468516.804 801005.4986 1369495.682 1562400.401 1490932.369 1238266.012 1832558.211 1745998.113 1333325.07 1064237.448 1726512.73 975769.149 1469981.764 1377883.636 1504253.817 560667.533 1161296.69 952059.0404 1376542.71 371745.2026 719170.4333 1079360.521 1483300.607 1378584.587 4317414.119 1125491.145 753615.1175 1421430.125 1413816.733 753823.4484 1773331.798 798611.062 969528.865 883649.3931 1286442.161 989097.8932 654487.2893 1410056.225 1534419.967 792210.5235 1267871.141 0 1972469.375 0 3702709.01 1261998.909 1408155.881 691078.897 1055228.953 1599831.752 1599414.792 1405273.077 1087549.931 903433.3886 646764.0018 836728.5617 1776777.195 3056602.465 2059016.444 1704125.308 850571.0125 1409684.985 1248538.64 2740220.923 951778.0103 1850388.126 1173645.076 706292.0597 345114.3992 1025801.365 1397389.026 2125669.293 1586168.862 654362.2667 1324633.183 507890.7797 1149634.559 1248926.114 1589419.483 920053.1754 1101485.753 1536074.749 1090679.584 1724701.107 1332580.363 1070220.973 1337673.847 1324385.578 926754.3914 1078836.876 1813930.442 0 1487037.103 621796.5804 918610.7961 575354.8798 273806.8427 1419293.207 1918741.502 1758450.639 988841.0089 1610122.487 1154143.398 1635740.585 1252674.052 3044055.354 1227790.278 1513196.027 1299453.161 1748627.309 1005556.015 1274873.734 1501234.872 0 1253484.609 244992.0243 836566.4495 1708913.15 2149276.774 2855246.631 1279761.187 696558.7532 1492308.249 1376164.52 1820517.529 1334123.706 1618085.31 1064636.602 1596123.857 1610903.873 1344295.334 1008745.15 1323696.93 891138.6079 1100364.294 716599.8027 836834.042 1057452.053 2250370.755 0 2896440.815 700634.7046 737945.9325 309415.5087 282026.232 1614217.577 1042501.603 813320.0431 1390523.17 1208586.5 1267348.355 1841465.229 2330824.919 1051788.827 975403.6219 1363247.037 1793272.483 2415041.603 3892532.934 0 1640364.065 1178400.678 456343.4787 768050.6792 1588459.528 1466326.797 1308993.489 821706.7952 1158849.547 1623679.923 1453802.701 1387668.611 1333924.574 1403417.688 1070250.852 1782396.91 1100377.579 1338360.274 1897201.188 1673590.738 1073324.493 328293.7184 2284345.197 1299879.044 0 1532434.402 - - - - - 105.9957 68.5 4 106.0288_275 897267.1019 0 0 0 762850.0277 571261.3556 611877.5475 489336.4595 322368.8407 867824.969 557874.9073 609274.6511 769905.0791 693599.5133 660524.044 633552.4175 757812.9814 731648.1514 649517.428 606286.752 949429.3192 774435.5962 847628.1154 1176909.137 866035.532 1142223.551 710008.1894 1361329.777 781926.7813 1171489.55 983654.2923 1047180.897 677839.6058 1109186.611 1015918.909 996124.4401 788501.9553 947721.5758 983022.1811 740202.8013 781590.4471 629489.7554 998872.4729 990816.3855 1078632.634 514664.7995 696794.2535 595617.3393 490461.7741 743371.6654 555516.3128 966420.5246 417713.764 893846.661 1366940.536 983966.5004 1137634.997 1149411.248 1002642.773 912529.9261 1013657.441 863338.8304 813969.4174 965788.9445 978796.8884 563127.5366 971215.702 917719.2451 643948.4951 743249.6086 551468.8919 657688.4618 918919.4699 591530.8419 575935.867 825498.3768 666923.7714 701141.6187 829011.3227 692371.9683 932559.9475 805982.9644 678249.6208 852225.3089 979854.3957 980251.398 779854.2376 188628.817 719223.8178 791398.7719 692064.2836 872549.6651 909595.1605 849749.2097 649294.1994 661999.2265 781859.9097 670119.3367 878371.6739 968566.4826 565466.9642 869153.2711 737543.683 1017716.982 1058913.413 868087.2164 461296.2429 950264.9406 1028642.035 708409.8053 711469.4946 884562.4975 934271.7122 657482.8158 824177.8851 933561.2766 1108835.758 1159436.83 438633.3493 1027880.224 704380.7929 0 921196.8886 852002.4742 1093632.438 1081127.969 735753.546 969588.3859 715907.5092 1037930.278 936675.1517 0 778945.217 299119.062 865133.4903 827291.3588 875079.5879 656228.5158 956918.9521 897138.4106 860115.4875 976829.6105 860972.4253 818893.7699 915766.2712 781047.4376 702851.3716 699581.5732 430087.2068 125351.7582 494269.1992 564291.8225 418121.5843 872595.1218 1162876.615 908222.0219 1262551.402 780191.8977 952908.7982 991847.9754 737706.9869 822080.0018 1088905.238 867236.8512 839837.8085 1107771.701 977582.8919 612795.0019 344552.5252 1103700.426 865310.921 677655.5986 478704.8326 763015.0999 918307.7034 1059616.425 797396.7805 1014394.98 721256.1868 1005617.358 748211.4862 828419.8439 709075.714 557898.2679 874347.2759 1201780.335 1007703.724 684077.9404 873355.1726 598869.0451 821204.4513 C19464 15-Naphthalene diisocyanate M+2H Unique NA 106.0288 275 4 106.03_79.1 798206.2886 1434269.289 717788.1696 691283.5759 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 639386.7684 644014.9464 1190243.385 1194384.594 619371.5791 632558.2491 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 423602.8857 434468.4466 1073362.538 1178888.654 579281.4177 570899.4474 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 456484.3148 481772.4148 1045585.53 1142725.67 567128.1997 559938.0667 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 488903.7658 521968.6264 1061670.627 867564.173 - - - - - 106.03 79.1 4 106.0321_11.4 138372.6158 118035.7221 134875.3096 136496.8565 0 151363.031 176234.4208 160497.3712 163776.3604 193910.9209 195087.5502 186282.6184 218967.4936 515630.5108 505165.2836 644137.3241 595428.329 364992.4994 203694.6898 188712.914 176294.7986 198652.4132 4356665.471 188033.1123 199170.2259 189426.5861 193312.4819 662782.6289 790054.2759 521685.5869 583388.4948 263104.5325 2576968.639 207393.0096 200080.7699 170210.0858 201043.408 210898.2312 210757.5953 209754.9201 353286.7675 857090.4883 628925.0821 562311.882 467756.3115 219043.8861 179206.5513 177934.5693 191289.1837 182868.0479 213542.2989 236988.3152 234046.5841 316892.1474 1854139.965 2713178.689 2399030.948 886692.3603 333418.0091 365279.3328 195711.5888 296885.581 268753.156 235292.2119 103147.2006 0 0 19565.3728 0 46665.43045 69112.68218 93956.70287 93701.85487 110941.6902 113184.0865 270848.499 982213.1184 356880.6604 765328.1514 1091439.775 904073.9257 1044509.149 517055.6252 241361.9861 117945.0198 95228.28129 89718.10813 106299.198 85644.53247 126418.8823 135514.2279 137871.7383 157260.1486 1263197.349 696517.8596 610112.409 162997.8884 176860.7661 98759.43457 71295.79186 37594.50933 49090.38603 50911.29523 87547.42328 97438.98951 97001.08338 157079.6516 296980.2333 570820.8954 463233.8846 895047.669 1402856.665 1165943.396 1164111.724 675129.3279 482065.1934 563336.4676 100433.0297 0 33325.76541 105458.5239 0 63696.00164 156287.9227 93234.82162 153841.4334 459423.8995 1583397.76 1155382.526 705386.5561 1617060.028 610273.4796 190619.4941 221440.4171 164116.4197 101119.1499 128736.8333 144279.4739 132375.2884 178570.6853 543571.1608 1072156.145 1196570.927 1504565.24 1820625.838 347400.3309 285954.0569 204729.3235 153704.2565 116006.8157 128641.3122 134638.7755 234639.7657 175696.0055 256876.6307 1204350.443 1021990.507 386611 834624.2832 514848.2089 250198.0098 142740.833 188639.2598 124461.1092 163671.4633 243161.4819 206507.5166 271582.3251 867526.5258 255697.0498 1055825.324 874562.4236 1108230.35 460054.406 247739.9194 188439.5124 212102.9646 156897.6946 253081.4299 182676.453 163592.0685 403567.476 1538289.05 1900828.084 951095.2983 792418.9781 591882.0274 336013.7831 159462.9051 241629.0348 264051.1545 - - - - - 106.0321 11.4 4 106.0377_115.8 0 890973.8364 500467.868 543221.5228 4201749.123 3872011.407 1043078.808 2409813.974 2774098.623 4323963.544 3537618.983 3064465.568 3446430.741 3293129.299 1766635.881 4312608.936 2867468.254 1364852.055 2731668.995 1664963.801 2778030.482 4543802.364 1459705.622 1739273.352 3716661.704 3765065.311 2149224.268 2733172.189 3121734.276 3263410.669 2929503.866 2423943.042 3462440.057 2386897.671 3024368.317 3411139.188 2655440.681 2691891.306 1556381.664 1923434.634 1900974.927 3775976.72 4130094.301 3646918.109 4072909.321 3965607.103 651730.8167 522737.792 673870.4045 795825.6717 660209.3725 789808.8853 1376798.818 1695661.64 3156380.886 1782621.505 2358463.081 2103256.309 2253033.49 2570045.827 1455587.732 1597535.859 2986744.695 2389012.346 3308072.592 1849703.767 2047519.692 2760699.453 3033221.142 2743027.661 1851080.655 3146678.107 1424465.71 1150087.34 2507062.211 4137819.455 2738213.716 1611064.074 2590072.171 4009187.276 2309053.128 2623430.475 3972062.413 5181494.319 2864174.751 4372770.573 3765722.276 2795174.865 2604353.388 5403604.634 2060104.847 3243611.377 3977594.758 3730856.419 545871.8386 616345.1921 616764.0431 455464.5159 502615.8143 589525.7066 1029663.665 1009781.487 3887516.004 1760116.281 3326819.92 2314934.366 2406739.463 2539478.128 2902685.983 2759429.363 3147329.299 2062758.04 4943336.21 3051128.958 2014459.763 2729050.967 2289899.426 2457762.824 3125518.746 2863507.219 929471.8703 833226.0786 2779966.959 2406591.912 4047645.486 3838210.23 2534161.678 3157825.516 5446554.891 5008301.502 4218448.049 3141753.317 3742838.546 2412160.648 3944013.906 2462907.68 2356891.57 2669707.766 2762283.554 2763686.278 2587199.705 2577213 737442.372 569701.8236 637265.7272 920234.216 957391.9371 1125200.575 1065715.971 1024233.608 3405022.618 1683871.156 1345154.005 1486748.131 2755178.18 3482641.227 3246094.789 3807358.587 2779544.562 3362484.271 3764901.493 4481140.237 3416679.229 2958646.835 1795699.451 3501223.852 2029090.798 1073278.525 1026931.294 3941937.602 4338550.988 3102051.445 1345271.336 3603673.463 3766307.59 4571067.368 3898915.184 2246915.319 3296236.474 3060184.46 3761218.411 3075381.41 2478452.262 2186711.98 2953151.388 2812875.516 2706795.528 900627.9198 865940.4365 867488.0213 956371.4033 C01566;C05239;C19387 Cyanamide;Carbodiimide;5-Aminoimidazole;Aminoimidazole;4-Aminoimidazole;Diazomethane M+ACN+Na;M+Na;M+ACN+Na Multiple NA;InChIKey=QRZMXADUXZADTF-UHFFFAOYSA-N;NA 106.0377 115.8 4;4;4 106.043_79.3 488111.9113 1071235.101 530937.3296 468963.3591 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 483186.7485 483765.348 922730.6897 1150029.182 554497.2092 451286.2692 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286627.3809 337736.6021 1068671.454 854321.6754 519042.4061 449999.2888 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 429265.0497 413682.5284 731406.2157 866139.3307 501529.8201 484199.143 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 432954.9317 479200.2007 1129572.473 906545.2017 - - - - - 106.043 79.3 4 106.0499_79.8 200452678.2 333929491.7 183739146.2 173657118.3 87666642.69 91525690.48 36613045.24 47396529.1 29589615.18 61180834.46 69105912.3 73791191.15 147389818.2 52322801.63 77511284.73 69349203.68 40138167.03 29359805.35 39480640.58 56602664.63 54624264.36 78998236.81 82858197.91 33072143.04 84724160.04 86201631.3 60697436.04 44637226.4 61322703.16 54227817.32 38745182.75 31020694.47 28360769.19 34201562.08 39732936.47 48042353.25 121482783.2 75555750.14 42008306.58 81548392.44 69245889.37 66802571.26 49769254.95 47716267.44 85589601.37 85333705.81 171288161.9 170017437.2 313854962.3 342915512 194324002 198652439.2 53107247.06 51935616.53 49783068.53 58235994.07 57105436.83 38425819.85 57116955.3 75642113.28 69762938.3 59376857.57 81031911.52 71247339.11 51647190.43 60400868.92 37992290.82 62881362.22 81261628.16 63827856.09 44877209.92 50388970.32 48105710.79 46977117.83 54615910.57 28411930.6 34213465.09 50980372.87 50192189.07 45734788.88 54119422.81 39404994.7 100549366.8 91998262.55 53573761.41 209829877 78953467.68 38467540.18 59136377.74 71705812.63 49386705.42 48950260.33 84148204.12 81096070.07 167580871.7 168536726 293219748.3 330497455.2 201921557.7 184681648.2 39134590.31 37780054.12 30953281.79 11626351.47 119558256.1 71147294.82 64366922.97 52829988.99 97519864.18 54945212.34 93722989.32 30822502.89 73218220.57 82913679.87 60249995.19 44003896.89 56068841.98 64866376.49 52162730.85 53084917.22 37584893.24 37131797.38 52158663.23 69314861.09 42935588.96 67764928.72 56198464.23 20567481.05 72717117.25 130013478 57731189.57 57893933.84 95281980.58 45775773.14 104479903.2 52650748.17 56705407.43 63871595.54 64054323.81 42931894.31 78842134.98 76942203.4 167802112.7 165074469.5 319942591 269267317.4 174527237.5 170450324.6 34674298.52 35973895.15 39281958.41 43292902.18 28695501.3 31893287.61 52620081.25 39360980.26 87071243.27 81132827.99 34827048.34 70381298.39 71449197.55 107845090.8 64623918.57 52338398.27 90677762.04 31947733.1 58248306.79 35089066.93 34840304.23 56824865.88 58067207.61 46104636.35 33766427.2 59659846.67 80175300.6 86377115.94 55049467.32 42541734.32 93363638.19 80014711.33 99008925.22 89831439.94 43873350.24 51077823.1 71737116.63 72128224.66 70954251.43 172886483.1 171082569.9 287120192.4 290647660.8 C00716;C00716;C00716 Serine;2-Amino-3-hydroxypropionic acid;3-Hydroxyalanine;L-Serine;L-2-Amino-3-hydroxypropionic acid;L-3-Hydroxy-alanine;Serine;D-Serine M+H;M+H;M+H Multiple NA;NA;NA 106.0499 79.8 1;1;1 106.0568_79.1 421139.3686 720912.4704 302329.6719 371447.7706 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312191.8271 334559.32 656675.2406 1339180.036 558809.9621 364454.1258 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330936.7626 320696.8808 1068195.528 1199731.194 512671.5295 483761.8256 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351530.7536 331339.4459 942102.8805 1242141.801 571068.5983 608074.1695 0 1856841.425 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 601751.9263 661844.0193 1333011.77 1104689.081 - - - - - 106.0568 79.1 4 106.0651_31.2 1089518.453 1762922.966 3241283.479 780976.0441 711652.3895 1014972.274 1595437.922 1429682.998 0 2479067.032 1282151.089 2304825.82 2691865.677 1921712.948 0 1381356.983 1237330.41 824515.0596 1913479.272 1726798.769 1677964.851 0 847481.8691 1760113.336 983840.2239 1306803.55 1398924.03 686853.5966 0 24423.63928 1286249.32 2049235.585 1097810.788 4994097.128 0 0 0 1810122.164 1350375.68 3361910.24 1277775.648 1101598.223 0 0 932156.7819 773142.8877 1026570.946 2898637.29 2808893.122 2292083.596 1675223.906 1725129.002 1385427.734 1644432.971 1744140.449 806046.204 2726832.866 166496.1896 1123359.137 1893809.959 521544.6459 1330620.032 181003.9636 1310587.208 291096.3949 207694.0055 2044521.619 175080.7509 2080981.48 1219104.213 179725.2237 686603.6601 1092218.895 1555148.147 159508.1296 1631240.099 1574063.42 1200352.054 683858.0623 776949.4843 2249079.617 598693.7508 198352.3562 4126407.587 339025.6764 5237262.908 1066878.763 1962582.24 545505.2473 1478641.105 1313255.866 181627.5609 1323174.949 1485178.683 1462024.026 1363118.261 1224896.628 689463.8622 1441478.325 1252214.22 868825.4729 1106997.61 1413985.86 3137800.731 1430225.857 849539.1079 149465.5118 128481.3131 134680.8824 1564921.427 1276694.297 666881.4653 113819.0683 1693547.587 1923172.676 167224.2296 581898.2109 685658.1347 1409110.635 266811.5602 843949.7336 1176973.352 3038555.213 1611005.977 1775454.526 2884302.305 155622.7504 494178.15 3774603.532 3214364.505 1901738.678 1313752.627 3710533.349 589840.5362 2185485.382 2022039.81 2394802.123 874290.7349 104113.5417 1799951.305 1037059.304 1338949.733 1199085.216 1731452.53 825863.0251 1363263.983 1550927.988 1256803.644 866208.5798 1106708.06 1487456.14 1024198.807 1601497.178 92245.20833 1139140.549 4433349.506 106068.5703 80344.7555 1092985.447 3601453.592 99442.91071 2420928.143 1211800.93 1521872.666 124895.7976 1343139.848 78364.49117 1165378.296 997755.0338 1084802.518 544188.0919 1198827.708 1306604.575 115060.8872 2333348.236 2415503.924 805254.7004 2214610.862 1356738.695 444679.8093 3196838.573 553614.7237 2038983.528 1255970.107 1463777.114 883801.5379 1037917.647 2373460.286 1230996.061 868975.2144 1308981.798 - - - - - 106.0651 31.2 4 106.0651_96.6 1453582.982 1250958.446 858854.7282 846473.767 2984294.011 2869583.202 500823.227 616003.7507 842384.3115 1046061.274 1176681.139 781085.9852 869622.1037 1077895.499 560767.5997 960605.2889 697527.7914 514401.0332 691463.602 741160.6687 1195549.677 1531820.029 1281827.662 851074.0269 2452235.762 2556181.814 618995.4605 777875.9348 829052.8435 660706.5777 673790.7004 889727.9724 982902.2179 764165.5935 947132.0203 799996.2174 854254.2669 1055616.093 622827.7011 864169.0263 914448.2005 1128560.999 1081466.496 880383.2352 2196385.259 2591173.519 629419.8157 679196.2424 818897.1843 1197752.592 2865846.4 2788313.102 1277894.944 1353479.175 998091.5036 564932.1215 655449.7774 757860.6609 851305.8336 876764.2234 661123.3912 817123.1912 1596447.413 768053.6751 1123822.023 641162.8511 521190.7819 883394.5336 581140.2715 632323.7427 606940.1832 873270.2588 1032520.39 1062077.912 832035.2982 911285.3423 622899.479 512902.4592 644344.878 682888.5591 456249.8521 655800.0005 955957.2747 823836.1627 827818.6994 596691.4813 734944.325 603174.3062 819525.5909 1329174.128 752614.7107 919915.622 2816575.887 2580424.164 1765614.731 1879609.079 858798.4321 677884.6949 1080535.987 963547.6309 1041157.098 953159.1593 881602.4798 664328.8842 900749.6063 820761.9523 725351.1384 786904.979 1091741.513 1104618.353 1207251.015 522202.8593 1729260.265 808966.8874 314364.7433 482305.2616 512089.1241 1191579.591 850222.4272 803210.3005 830301.889 842640.7031 822452.5831 686820.0683 1057398.028 1052716.061 752657.3648 1064492.524 1506315.222 1099974.306 1646345.667 610771.0188 810947.2792 528636.9864 1943641.258 824271.9965 724996.986 1108320.856 1692004.144 1719180.872 3352610.629 2964966.1 820810.6036 485439.6896 681640.8572 539358.977 537327.8636 485118.3366 420231.788 398011.2078 1163473.513 153485.7081 251773.6627 316905.6441 1244625.751 1247898.188 861063.6406 1087442.849 410378.8164 684313.2443 1913896.769 1952831.949 1345967.98 1139893.089 1103021.012 1347532.876 678764.7857 458073.5342 334751.4378 1614618.262 1376787.098 863508.5285 459238.8154 1396517.165 1972708.857 2276295.023 1737291.115 833073.8171 1817987.1 1511565.87 1796234.31 1045700.4 963292.1546 1273097 1272278.367 1723078.565 1937535.405 341626.1773 413063.8927 559370.6624 1795312.364 - - - - - 106.0651 96.6 4 106.0684_220.5 2422721.951 5342638.316 6953832.632 1256873.641 835869.2154 5845953.007 4418904.689 3004190.13 1353331.751 4459597.453 998996.482 2444836.65 3122903.754 4037132.81 7455416.734 0 1370539.53 4218102.478 4000675.786 4624837.545 5567099.668 0 4312633.47 929619.797 3433938.749 3256941.322 4232083.478 6981129.302 0 3187634.095 1092839.186 7794422.21 7770994.691 2866856.033 8014761.733 0 3644888.781 6349162.415 4676513.815 4191388.228 3448884.844 3316475.361 5197930.898 4787908.222 3966110.493 2322558.025 1185659.329 14247428.22 19459336.93 6501828.983 2069247.524 11377802.04 5099735.121 6874150.926 8108592.603 13213451.65 3353841.889 11358903.03 14836055.59 8303368.232 6688687.196 11002993.51 9459605.529 5013186.225 1119936.694 6123384.321 2515994.552 2610935.686 4253474.431 3849672.022 1306061.487 3623306.549 4857830.718 1042347.064 5913814.585 3875189.122 659506.6687 5727039.146 3397468.125 2149757.319 3899336.514 2479205.591 6166130.171 3204205.087 6157070.254 4398898.221 4355318.158 3455510.778 1042557.376 1041165.99 2162954.654 2695596.554 7427687.55 7639014.959 3435752.643 1199111.412 3973735.135 4210958.869 5322268.386 3289080.962 2301143.949 2891380.108 2635858.725 5002560.18 7702431.641 1084256.87 11672570.68 3323999.704 670390.3764 3008331.335 3065603.057 3123312.773 6267761.748 8067503.191 3776689.919 4494816.517 5807767.978 4553075.886 2463375.56 1044343.67 6918617.485 3746079.157 2948066.791 4354919.014 7896569.907 535284.8478 4676368.183 1867746.267 8331039.768 780337.8425 1016802.005 2433381.684 6928147.963 4319902.372 5157533.452 10151342.9 4365481.173 11663962.98 2298136.58 993321.8025 5674799.337 4794859.856 5038531.443 4195828.843 8204059.522 3752770.427 5342412.966 10869905.75 3792536.938 706842.1337 5171269.051 8091334.094 7022257.404 4933528.792 4327908.477 8895231.989 4791977.096 5681038.161 599755.6227 8143971.686 3874450.008 8481885.095 8246503.017 1323742.111 2037332.11 7870290.818 584846.4349 7451650.927 2382409.608 7280652.368 4834592.209 0 4705981.565 3829042.936 732316.0744 6033010.279 3673298.004 2813499.089 3183463.274 9661566.201 5987438.901 5025474.961 7342374.081 7123624.221 1776664.762 8547900.848 7847014.917 0 5883679.334 0 10588355.46 C03354 3-Methylthiopropanamine;3-Methylthiopropylamine M+H Unique NA 106.0684 220.5 3 106.0685_10.8 758657.8439 1160917.063 1148390.718 1024561.645 1305088.579 1466189.773 1039040.704 1047802.66 1067396.862 1242844.91 1057317.273 1522465.729 1578940.13 1220427.761 1455228.635 1214461.704 1478979.425 1317210.857 1264854.68 1347505.928 1823253.408 1413857.608 2279869.267 1533884.755 2057685.819 1819880.665 1354653.273 1252623.933 1468684.002 1585987.01 1291144.411 1778130.965 1256228.517 1497832.009 1218062.149 1777968.4 1793073.983 1758253.309 1392830.405 1296187.242 1426635.392 1639402.207 1683932.902 1501995.497 2488889.908 1726588.717 1220088.555 1509966.984 1312159.471 1884993.65 1870911.643 1873613.492 1825178.764 2146903.256 1832385.269 2005033.752 1980298.046 1900489.618 1793215.54 2027572.613 2002743.178 1923579.048 1862683.092 2328634.476 1263657.143 1240690.954 1298755.683 1203833.994 1248624.626 1162780.243 1116727.222 1295176.984 1284862.078 1208885.677 1125151.022 1354748.458 1220598.962 1145776.112 1118627.771 1118573.233 1210279.807 1202436.795 1187422.693 1263092.173 1199444.316 1183743.182 1136871.154 1123854.871 1244608.683 1224975.184 1077885.427 1082656.631 1175575.779 1258319.315 1038643.454 1038886.158 1164240.007 1169118.534 961866.3324 1279928.237 1256241.239 1502425.955 1446213.937 972127.2792 1333199.785 1371986.395 1520871.968 1272193.884 1673140.779 1188413.246 1965695.498 1289086.959 1360936.701 1674016.925 1664704.354 1857481.73 1776259.467 1522338.953 1135336.718 1759772.322 1450273.967 1291517.488 1321402.513 1365818.704 1318576.166 1106340.117 1402485.373 1553052.453 1200713.959 1658679.677 1363729.822 1472839.238 1277348.193 1515372.401 1390001.919 1340505.094 1357133.086 1157686.022 1608480.779 1543750.716 1519459.156 1362293.174 1133289.729 1064186.16 1199709.966 1239457.49 1115001.56 1265792.791 1419304.913 1238577.919 1405772.512 1507275.645 1507138.677 1821462.7 1570075.896 1346261.865 1478635.119 1842711.143 1445745.024 1638059.479 1198177.83 1379963.047 1231811.719 1249379.901 1473168.324 1415417.414 1677906.933 1779810.25 1619624.232 1669121.354 696780.4478 1547701.341 1254667.447 1439059.217 1421623.834 1425709.043 1617393.446 1347353.438 783911.5087 1207797.721 1556687.609 1042512.338 1816151.334 1273105.075 1352398.015 1493591.388 1663452.085 1164212.836 1158715.671 1240219.744 1274354.458 C03354 3-Methylthiopropanamine;3-Methylthiopropylamine M+H Unique NA 106.0685 10.8 3 106.0863_33.8 6718960.876 2898622.978 4554785.247 4347564.78 5773394.343 5711782.349 949678.9313 622458.3442 1127078.617 1315683.63 575027.8229 3021892.615 1114806.228 1597932.302 1580826.727 2290827.292 739275.5922 1000998.273 1609178.915 1265062.677 3296748.313 1176866.854 1129253.449 1231468.505 5493298.115 5235141.228 1835540.809 1774965.93 2730376.775 1270746.315 924389.5344 1023961.646 2186893.306 2481273.934 4180140.536 1984518.236 1763843.469 1337241.795 1352208.01 6195908.904 3584878.044 1746302.346 669045.3912 1079276.223 4818151.845 5352869.986 4639720.858 4531614.567 2769596.434 2260908.131 4277933.302 7045279.514 3522887.389 4421760.179 1368348.39 1345566.533 1535562.145 475913.62 1672980.516 2587764.13 2643982.56 1967750.632 3388681.803 3256083.302 1394913.006 957597.0682 3752242.958 1272790.295 3613867.254 1671532.987 1761300.046 2195999.457 5739660.429 3188823.259 2310548.352 3346430.479 2995904.46 2941032.107 2483997.225 2429581.865 1508590.34 4506201.957 3349432.521 2190563.501 1075507.928 1927245.657 718345.3659 1938279.431 2077990.144 1065529.48 54256.72206 909894.8008 5720891.44 4889715.394 4003789.199 3812024.18 2325917.333 2337022.718 3713136.948 3672460.629 2664431.073 3199996.934 1798268.735 4358203.847 1633429.783 2939131.205 5056126.788 2345880.236 2723268.575 12574800.6 1893196.571 1552190.622 1762728.469 1194418.965 924404.8572 2082059.015 1043079.658 1378153.121 1266670.407 880853.9731 2224993.819 3067511.022 1386718.285 1598439.285 1905190.549 3041843.6 2038532.917 2583110.089 4259999.497 1247498.975 1645245.78 2749282.701 1539188.785 1871156.249 2430277.656 1436986.741 1509051.243 1421000.743 3338159.111 1908193.522 3850188.837 3725134.808 3534867.93 3786485.538 2599627.34 2937996.706 3605254.251 3944137.624 2884402.862 3163161.036 2051502.866 1735500.793 1318612.766 1899113.129 1691300.306 1374928.037 1586721.863 910420.1234 1829777.568 1612684.268 3232958.991 2414572.688 2250106.729 982478.5142 1000818.61 2069279.256 1352101.425 2567453.916 2921447.641 1203222.585 734718.2436 1115650.343 2603085.221 1384195.893 3118013.325 1004444.141 726365.0092 3073694.348 830584.825 742198.5742 1796463.489 2050272.387 2424590.4 7540869.715 2389952.943 4309534.839 4425221.246 5081590.278 5833861.299 3410941.639 9317089.593 C06772;C11260 Diethanolamine;2-Amino-2-methyl-13-propandiol;Aminomethyl propanediol M+H;M+H Multiple InChIKey=ZBCBWPMODOFKDW-UHFFFAOYSA-N;NA 106.0863 33.8 3;3 106.1074_43.1 102666551.6 88365710.01 110405680.9 108214359.1 339304005.6 312929711.1 140166853.2 141764568.2 167087923 200475049.1 199186674 137690062 153200211.5 210098608.3 153006306.3 208272620.4 176155853.7 183531515.6 168127470.8 164743615.3 201237466.1 248946352.8 210414682.1 183546224.3 321513173.7 323907070.2 172091211 194187537.1 211375862.5 102444905.8 195214537.4 215225696.8 191478421.8 205391299.9 156176565.9 126864579.7 206707979.5 235673192 185496048.5 209335224.2 215459782.3 281583455.5 239227222.6 233062473.7 299907331.6 309759248.7 72828228.39 94615660.15 86588269.88 91838183.99 274942683.6 301879640.8 256234630.9 308495965 137197634.3 135118223.1 130234412.8 137672457.8 115158824.9 157249807.3 143124234.6 149043241.7 173086860.1 169774856.4 151892381.5 145664017.2 145930097.2 172123979.6 158297378.6 161620671.7 160658282.4 180055152.1 324408725.7 325066793.2 159196179.7 220838803.1 166654775.3 153923959.7 164674241 133260362.4 161502508.1 192685862.1 172458365 171853241 175876128.3 189810942.1 144990748.9 190484586.1 206217210.9 259385673.7 215619702.6 202746217.1 329491912.4 326869865.1 285892861.8 286776426.7 93462119.61 47492204.55 145423248 90243681.06 301140389.3 293066380 120657839.6 171471760.5 159570275.2 155546875.6 155038676.2 197744422.2 161910676.4 152270422.5 135313054.8 167739781.6 193585907.2 159951418.4 138330094.6 179442467.3 144738507.4 160455809.5 165497388.5 156303626.5 294645457 301598306 199312414.1 184070075.7 169334170.8 163376952.2 196245106.8 208974767.7 238873919.6 173835248.2 209576424.1 183130295.7 222156117 193485215.8 283455930.8 192974044.3 203996524.5 238417715.4 231064996.5 309793017.5 339830530.1 346466936.1 157666051.2 162513775.8 92620586.18 98320901.7 92618381.89 102640054.6 238355493.1 240126085.4 167815310.8 205910641.8 216946336.2 237142268.2 214477752.4 176901995.9 131040293.2 90648878.88 172076077 145167237.5 209054809.8 235994265 155356974.6 158002016.4 116538753 184709290.6 226885920.7 246658689.1 237593712.9 208577589.4 282982251.3 297730937.4 251332489.6 171194390.2 202557008.1 290759096.8 219690296.9 216076916 232975946.7 259143024.8 213973223.9 180125081.6 203093199 227095724.5 190411239.8 283944771.2 287738298.8 104239751.4 91757637.1 98796721.73 95828706.27 - - - - - 106.1074 43.1 4 106.1104_42.8 9557516.309 15526451.96 11106718.86 11866206.81 16477527.56 15705011.94 7271491.114 10101823.3 13881519.07 11517010.38 12153104 12282303.6 12714002.52 10790347.13 16357169.42 12311445.8 13874287.99 9873505.738 10807224.52 11047577.58 20178293.02 11882382.39 12002635.76 14035919.92 14555127.31 15680651.26 13157579.79 15974275.46 10924339.36 976207.8598 12331209.51 12357031.05 11524010.77 13350339.66 14257279.08 11181655.15 18057850.77 14470042.39 7694401.997 13592736.75 10153888.22 15029425.94 11960944.98 12339999.98 16114251.96 17442299.69 12514464.28 11070376.45 17685509.6 22851848.58 18302177.18 18428530.47 9959236.93 10699916.49 10747179.67 9291160.057 8847479.547 8692128.611 11148888.66 13116081.48 12020012.62 11479341.42 14207682.15 8774388.982 10975207.05 10406238.1 12530233.37 12033055.46 12113379.63 12699025.31 10236300.53 11742430.16 10789460.91 12632825.11 11189149.72 11395919.46 10964910.77 16048531.27 14885184.27 17046544.93 13289814.5 12523542.88 13433076.64 19571501.4 10218476.26 13904973.81 11163046.16 11530257.33 11608142.42 11935611.7 11093278.49 12878586.08 15150894.41 14495124.73 20694779.55 18478621.96 13143265.86 19271696.12 19025758.43 13095004.11 8239149.826 9818180.328 12704268.89 11880208.35 15184050.98 10143440.18 14365642.13 11793471.88 12047413.95 14558151.66 22464230.33 7216144.968 15224075.18 8797850.845 11122944.45 10863353.34 12297975.38 11381767.73 11259643.76 10348754.82 9851477.572 10148986.61 11586681.09 12365875.13 15187495.32 17594007.45 10666855.16 10065780.69 15830433.28 13858790.14 10794395.87 12006059.68 15410432.95 12075885.3 14797324.62 9056065.739 10310156.41 13351300.39 11073903.53 16184019.53 13825535.23 13578737.79 16286305.14 13652982.69 18901049.87 17117294.31 13857017.4 15383657.55 11269466.06 11366719.72 13043867.24 14485858.76 10685609.75 14313767.4 12987048.44 12797357.16 4656627.153 4298966.296 15337555.82 12701933.14 13586794.35 15536383.05 7625980.141 4447574.204 3629068.193 13085240.55 11334065.17 11178723.81 10555813.69 13689934.38 13904291.74 14245301.74 11143027.53 11525852.55 16328255.47 20665596.35 12988492 11311123.47 17729007.36 12374108.65 14584744.38 12684491.73 10495623.6 14832614.88 13126503.8 14485384.15 13086517.23 15095637.19 12471481.33 17845972.29 13211604.9 - - - - - 106.1104 42.8 4 106.1146_46.5 0 8219999.511 1125328.747 1011151.861 4221304.918 2050490.447 429313.3383 2834126.437 348800.4784 455046.2045 910222.8062 772960.2426 0 312322.1994 617184.6053 2686358.06 2019639.189 906269.4146 502284.1652 442576.6266 7875673.94 2312466.922 5445164.539 2243186.106 4119658.848 4516584.533 288333.1181 5354617.039 334846.9295 2823781.447 2398566.969 345227.8895 787289.2433 5207559.137 0 12547679.51 4553698.672 4432261.863 402317.6699 1385166.96 5099756.311 1322791.425 450069.3129 3613273.355 3869422.153 3993300.736 995899.2432 995888.5415 10006965.49 12188011.34 1513687.791 1009512.921 4878281.964 3322955.953 520461.2617 744829.724 2094561.009 784126.9962 423280.5088 1703226.196 629912.9138 4381178.79 2651981.696 992533.948 5598807.593 936963.5478 4090156.94 551426.0761 1718939.528 3958097.68 8229801.794 992653.506 2745820.403 3069481.228 1843530.773 438498.5291 1544673.519 11023521.7 1409890.22 6028628.217 937932.9084 1062670.551 4605287.92 1683874.189 1138547.679 0 644480.5109 2797789.773 919097.8242 444882.8544 2843753.709 518499.1866 4249767.165 3441610.083 1437715.156 1392765.546 10443781.32 11862893.1 1152131.686 1050300.178 4393686.043 4657861.973 1526907.845 1242458.412 4964269.714 3071627.069 1916121.934 1318833.539 1271569.656 4935303.292 5329985.514 641675.9324 1232107.818 1038832.099 1046092.755 5221006.255 708884.5761 660385.5166 0 753721.1915 4554205.227 2933172.715 839340.2002 985138.5929 0 4736117.992 866012.6084 537624.217 5697501.416 5578392.786 723686.3563 1047963.873 2517208.819 1050334.887 1618885.863 612493.2738 936402.5517 1481513.884 821551.8124 3948210.746 5789168.644 5457670.766 2453086.523 1307731.306 11578712.16 7921150.803 3809003.449 2506618.107 1587424.82 3763881.439 540603.4411 4346396.75 1547198.098 2333539.894 1571156.758 4858704.263 991312.9029 0 673852.4219 0 970441.9672 529394.2571 0 0 0 376926.3838 2255136.758 3911023.476 1835380.6 370914.2133 5236425.516 2841191.452 3938239.66 422971.2656 10542770.03 5075959.575 486627.0761 649356.4281 778728.6019 0 7424339.653 0 434633.6595 487391.0141 1272901.822 4763513.737 2490597.293 625892.5732 834194.3512 9563528.762 3000803.899 - - - - - 106.1146 46.5 4 106.5389_169.9 601374.9643 3523546.101 3036268.32 2985225.385 1965717.638 1292787.021 983947.8033 1593852.606 1155093.078 1237644.117 1611292.182 1021392.227 886212.1591 1063869.445 956421.0233 1675085.104 1914629.55 1513971.074 1560224.508 1090921.646 1881756.071 1577336.25 1092819.721 1199719.11 1463365.731 1159077.764 1709324.198 566658.169 1254821.185 1592987.508 1864486.537 1234895.114 1640098.596 1251655.484 1462361.814 1367129.958 1514023.671 1731272.754 1196021.189 1427393.559 1251821.923 1739272.387 1634633.252 1452511.658 1499780.298 1037440.008 1527491.77 1192991.906 1109100.95 1629308.341 1437829.895 1026031.316 1173326.66 1573287.063 1666642.436 1455968.437 1911190.076 1774926.846 1706589.94 1126143.297 1750106.837 1856053.237 1322361.399 2078233.927 1905965.057 1419330.747 2001183.144 2181718.279 1468971.482 1520234.048 1816016.21 1497059.599 638945.2473 1139647.884 1593449.747 1206114.885 1774777.282 1152684.366 1225566.782 1038125.835 1771710.869 831917.5313 1612494.659 1204229.521 1541695.707 1425159.413 1183841.772 1056145.373 2014852.394 1967974.271 1774714.365 1350694.714 981285.1935 894966.1408 890339.7359 1642107.174 1022751.703 1688946.719 948715.7042 577687.0956 1004288.997 778352.9618 1930692.712 1578851.267 2098762.346 1749186.685 897673.1114 1983808.081 1214831.235 1087198.296 1701545.37 1356869.077 1307522.786 1856046.759 1911316.01 1625900.98 1877903.071 1282976.071 1763289.281 1183262.933 1246580.401 829401.8436 925634.9832 1775595.818 2222471.801 1729555.819 1983053.398 2065822.169 2129139.637 2004332.421 1385485.007 1589088.065 1651240.112 2032832.113 682565.4756 1430068.121 1784218.722 1033758.066 1734945.731 1234645.566 942018.5434 858417.4523 906559.7203 2616041.576 1522129.468 267001.5022 2194715.444 2601336.793 965971.1134 736360.5398 1739537.79 1598880.601 1589565.595 1355090.383 1601517.662 1657441.636 1541411.378 2188607.993 2009796.095 1508229.663 1673391.07 1471057.109 1930699.925 1580352.417 1758139.516 1302041.502 1359554.676 520143.2781 834286.4591 1229382.633 1149655.482 1391308.2 1786370.431 1438297.933 1448982.817 2287960.362 1917892.771 1137552.415 1344884.608 1894238.854 1634191.982 1823196.599 1169842.49 1344349.798 1186773.642 716795.3732 1241019.644 1225841.312 1791670.228 1409318.545 1090310.726 C10923;C13646;C14952 2-Nitrofluorene;NF;m-Chlorophenylbiguanide;mCPBG;1-(3-Chlorophenyl)biguanide;3-Amino-6H-dibenzobdpyran-6-one M+2H;M+2H;M+2H Multiple NA;NA;NA 106.5389 169.9 4;4;4 106.9506_62.4 8885395.66 26052910.03 13960325.14 13137617.07 4973568.112 4678995.382 4266590.962 4263224.482 3439418.601 4370240.545 4253920.89 4054638.53 3662790.347 3702083.427 3855167.932 4206514.925 4073092.035 4377481.356 4382438.549 4319271.283 4011284.841 4524350.802 4423796.861 4279900.505 4043533.192 4749920.135 3745475.843 4022579.399 3814689.537 4006215.636 3824584.806 4021153.394 3656651.516 4310460.592 4156713.086 2954397.732 1176543.525 4161567.336 4286075.122 3975196.718 4392148.521 4270780.495 4048951.913 4323593.906 4337812.534 4089508.495 12057729.32 12407506.68 19304997.51 21918005.22 12657245.39 13197473.34 4640873.292 4585625.018 3735994.435 4853740.723 4607550.322 4644023.738 4771281.041 2386829.074 4979982.134 5057321.467 6063578.151 13416461.54 6336749.009 5205232.183 4462826.15 4945690.787 3222357.241 3945952.318 5250334.055 4204992.765 4323505.215 4786179.448 3956094.668 3795983.296 4830416.081 3664837.755 3088351.877 3693268.749 3567927.94 4287458.71 1402832.151 3741051.429 3701216.506 2879341.744 4587781.672 3906121.447 4357869.862 3117130.957 3221274.31 3816015.313 4782441.494 3764626.177 10721431.91 11718588.29 19379247.71 22046084.64 13719946 14189731.11 4656962.802 4152457.844 4502443.829 4035932.469 3474825.303 5196223.66 3401321.744 4346863.506 1964818.936 0 5024141.119 5589918.142 3641218.267 2628136.121 4892138.397 5148232.424 5138148.952 5298812.426 4536271.423 6169378.559 4151521.812 4186851.949 3717508.89 4264909.057 5680731.626 4087959.24 5082315.396 4728615.328 4117701.514 4823343.749 4339346.931 4495240.552 2027749.762 3497316.661 3550682.888 5675992.244 3566784.256 4203342.579 3480529.471 4282831.416 4652816.54 4571980.092 11989029.83 13258148.28 20917707.35 21008052.94 13474921.71 12954298.13 3893488.136 3946829.445 5485466.543 3625693.742 5309728.893 4218868.644 3934500.228 4048014.535 3998407.042 5118716.65 6557268.882 3890353.535 2452724.278 3187431.077 2902699.979 1768640.763 4202776.868 5249383.436 4849386.494 3654341.886 3854968.315 2805831.551 5062514.599 3589843.841 4908490.805 4876746.385 4702923.348 3477348.718 5506095.746 4059879.47 9098693.408 2935454.801 4706312.246 3204408.901 6658002.865 4540871.831 3685131.794 3746237.747 4151263.145 13554216.1 13391750.2 20092999.4 4879760.025 C01485 Chloric acid;Chlorate M+Na Unique InChIKey=XTEGARKTQYYJKE-UHFFFAOYSA-M 106.9506 62.4 4 106.9813_191.8 0 0 0 0 1093938.757 983598.7128 0 0 1022721.37 422789.2013 401143.2711 0 475487.5005 515070.4567 0 0 0 0 0 0 310988.9642 749796.0834 435918.4599 552231.1149 1030751.71 1083551.619 0 0 0 0 0 0 363982.493 0 426585.5585 430098.9224 292711.7223 586590.6311 0 449050.7177 452701.4395 565074.0213 210861.6318 464250.3023 774883.5195 1056521.737 0 0 0 0 506426.5549 929962.4101 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335499.4024 0 0 709272.0494 586211.1362 574576.8331 488145.6283 0 0 0 0 0 0 0 0 617849.3202 0 0 0 564683.7145 543580.5816 0 0 408870.9197 0 0 0 0 425686.7939 386213.4591 0 0 182872.4415 429620.3702 0 0 699340.172 0 259103.6613 512413.9689 0 296341.3991 0 328889.8052 0 915824.1889 0 0 300971.1927 643268.8476 749588.4049 998040.1402 743060.9888 0 0 0 0 0 0 0 57625.81096 513829.3815 0 144171.1608 0 601012.2001 609052.8677 368879.4758 474390.3889 0 275226.7157 943179.436 1159339.191 915209.482 570500.4696 626026.9677 712642.5047 313538.8579 0 0 553923.5824 407124.516 0 0 502937.2656 1073331.042 1120933.337 994272.1904 257675.3073 916933.6942 909831.2973 995576.8225 453613.0724 280567.1073 471817.3752 498460.3298 437216.2807 679427.413 0 0 0 196306.6954 C00593 Sulfoacetaldehyde;2-Sulfoacetaldehyde M+H-H2O Unique NA 106.9813 191.8 4 106.9917_166.4 0 0 1597213.616 0 3759045.016 2270348.333 0 3342137.071 2848022.291 2619721.907 3284443.697 2987624.957 3313256.197 2306242.875 1727605.284 2026021.771 1933487.814 1965228.26 1434849.399 2548900.572 2840464.149 1973798.742 2908920.992 2602770.284 3153659.168 3281712.869 2398509.511 1868478.007 2118689.044 2634702.13 2113994.133 2145569.933 2934144.678 2458870.142 2993870.051 2540797.042 3045161.461 2107170.035 2483611.325 1999811.126 1864049.73 1475123.511 1839325.468 1132371.886 1908915.164 2426457.394 4263473.006 5456646.39 6121768.817 5414103.851 5102109.318 5738322.945 2849845.885 2761287.587 2326362.654 1332567.454 1247594.521 2095645.371 1916194.509 2494909.513 1744527.668 1988127.339 967187.9679 3989831.817 3919622.21 3639422.403 3354220.655 3356885.061 2381983.812 3075291.558 2894772.238 3207020.095 2909082.643 2850897.591 2477885.672 3167574.958 1036654.149 1899443.196 1893304.153 1245044.111 1529425.822 1545455.976 2375339.754 1843539.295 2068850.543 2641220.575 1646923.22 2627523.462 2620481.847 2236554.075 2741594.028 2740120.658 2433043.896 2243429.395 3650949.503 3682168.119 4157375.796 0 4931477.722 4920130.771 2409750.301 2702107.126 2930144.332 2749062.391 3392333.783 3164922.858 2910808.336 3509477.855 2758145.669 889128.7197 1978847.648 1400161.516 2478282.805 362818.0018 2460697.01 2568233.778 1783273.716 2492307.284 2653493.798 2725575.083 2578974.458 1901232.306 2897962.972 3114258.723 4986021.371 2498802.314 2444613.587 1711330.969 2228655.606 3849711.335 1857770.406 2011770.078 3370665.065 3171117.942 3267564.824 2826931.061 2723760.01 3319628.416 2818458.231 3090691.81 2064893.158 1283715.853 3750476.094 3658600.098 3716661.961 4295106.471 4932602.792 5073526.306 2898609.3 2901277.335 1905895.802 3048014.394 2590673.606 2673783.622 2764578.21 2172114.9 1568403.563 1179893.863 1517222.489 2067377.116 2290783.73 2197330.422 2249770.996 1778118.071 1627128.679 2565954.19 2728974.443 2779613.243 2676264.554 1592548.712 1565646.026 1445001.279 1154769.058 2072462.096 2241483.402 3563131.017 2381818.069 2451086.945 3435633.534 3360529.243 2220152.083 2932056.123 1071806.051 1895850.983 1794442.168 1559245.254 2241334.368 5086202.306 5095367.095 5243092.721 2920241.928 - - - - - 106.9917 166.4 4 106.9917_283.3 567656.1048 0 1184244.234 172262.4924 433211.6248 243565.9104 339551.8024 480403.3759 534948.4287 279425.9701 456673.8908 340757.5244 567306.2851 580355.6373 642815.5526 752903.9542 595664.1771 298461.7075 508075.0358 731730.4643 225989.861 786167.335 450703.8407 807894.6804 736783.5861 509790.385 646112.7955 540932.6565 663849.7311 690425.238 929861.8482 894949.5377 989963.0236 549575.2056 501852.4066 731422.8695 433589.7999 672158.7957 641809.5514 525038.5155 414263.4194 519588.1094 583794.9655 826484.128 634880.04 593876.8607 526207.8686 424640.2726 698664.3386 539468.0712 296030.1699 250923.5847 692116.1223 569742.6831 689591.8964 778871.7187 730853.4732 635556.0769 381257.8512 592558.0215 586467.8258 634723.9695 842257.1191 928200.9994 726325.8935 461541.5414 567888.1498 483469.3226 573600.5702 724406.609 575641.487 591464.7627 467730.4739 502074.0405 370261.585 358078.3317 823973.6533 358624.6033 595637.1049 578618.2561 508398.5571 898193.6206 819465.0339 741672.6573 833110.0201 648734.2101 577682.4037 654493.4946 532246.3383 465378.3218 488539.2388 673794.3781 666396.6362 512546.2151 392558.5557 667807.5697 415299.8416 477813.8904 456565.8231 567078.2574 545138.2495 421987.1902 779330.7364 403144.8549 529274.1368 637455.4536 426239.7146 660574.2368 948082.9639 416572.7876 758517.6416 838285.2228 749017.5098 491190.9647 784904.7405 546717.5339 536890.5036 651927.6546 671827.9766 534771.5188 588349.7462 636722.3578 505180.6809 534128.4288 634069.6954 600420.565 722178.0396 1041521.728 486767.9645 629893.9603 531809.6913 677627.8316 625846.7094 628953.4161 695262.9512 606757.7783 535425.3158 822105.2532 348974.0612 354395.4903 600390.4515 384864.3033 492780.9561 467411.0235 485236.5271 722737.5064 509853.1848 507459.8953 549463.2771 417643.8546 844234.8525 705365.1754 490177.245 748694.8159 641352.1258 585879.0453 632137.352 400001.8048 764407.8852 679845.4399 348799.8933 493715.7399 401587.9683 593228.4611 516354.1876 752629.2594 530793.7914 544502.413 490699.4235 734610.2123 789993.2738 659376.5876 676181.7305 430081.3796 754975.5088 408961.7502 717635.1837 567572.6817 442029.8911 834727.6859 635155.0221 306575.5248 782433.3622 500463.7875 736163.5493 798187.7184 218396.7486 495916.1313 445404.2533 284388.1877 577971.2404 - - - - - 106.9917 283.3 4 106.999_62.4 22113407.82 15160158.29 18964455.28 19207105.37 52016716.58 52357844.64 24332134.43 24959974.31 29302850.6 30315155.81 28461885.99 24471573.9 25365826.59 32111924.13 25765945.78 32324407.24 30517948.8 28015189.98 26936763.93 26401670.39 31253179.47 40760667.62 33664299.26 33033882.02 52187917.14 52485793.71 28081353.22 27999922.1 34191774.37 31230600.39 30638594.43 31529431.15 32425357.41 33586473.34 33976740.56 29044967.77 32526507.73 36422811.82 29443027.15 33925470.61 34642879.3 41030495.9 36841746.9 34255556.52 51307778.01 52512359.62 19973804.18 19097695.97 16142043.31 16367287.01 48076221.97 48129912.51 44080668.46 44184766.98 28721580.34 23600650.17 24303849.52 25300711.85 25691573.09 23630463.68 24731745.37 30379912.57 40804210.47 34316913.99 27157760.74 23293176.64 22212967.41 30129524.58 21831600.46 24490648.49 29613234.05 31910138.14 36313391.57 36235581.75 27108539.27 31711625.1 29644953.88 24716836.01 27074092.14 25558055.69 25026030.06 31845367.82 30696460.57 29249170.76 32237837.99 24725173.74 26477617.45 29112041.29 33219951.16 40446006.39 34698679.92 34137409.94 58217111.78 55391902.23 40509768.63 42143485.78 15394316.9 8414973.043 26776356.18 23702797.02 35361292.54 32676736.17 25293558.8 24339301.65 25609493.98 30488737.62 25481407.14 34684744.98 34600139.36 21000008.4 30355310.25 20369243.13 43107687.25 30130596.08 25659150.06 31689919.46 27066388.37 29860260.36 30385131.73 28754380.76 33473910.3 32861591.25 33218751.28 32872150.76 27040559.23 33883944.69 29234993.84 39127633.33 35937829.72 28280451.38 41364338.1 30021250.83 35783292.89 33341414.71 40759951.49 34626703.88 33902660.16 41101715.8 41071876.74 56357120.87 52380371.62 52534573.41 22124285 21706288.53 8240744.767 12585505.7 14112631.54 14513561.17 30137021.01 29882044.7 36807317.14 26246470.59 26154214.82 27738077.08 34526694.41 35843644.34 33467109.03 35058701.2 26250406.1 26676506.14 44060331.18 41260485.78 38129537.52 35289930.72 30703186.95 36442360.03 33007566.82 27683793.31 28212991.69 44438547.59 41045728.26 35575210.63 25515006.17 32187264.89 42864281.35 46450123.53 41073262.95 31109928.58 30995632.88 36805183.97 37281547.13 35964601.73 35114076.8 35270390.06 40541219.92 40607595.09 39058611.89 13836510 14886459.55 13524386.5 22399622.91 - - - - - 106.999 62.4 4 107.031_271 847959.7087 4822860.791 1789990.475 483177.5356 729651.5606 602069.9756 684545.5696 1093491.442 1169325.381 968094.7809 719998.9954 1292198.667 1172768.339 799848.5341 830239.4133 944748.3806 1057157.925 833697.971 862669.2915 722648.1539 805248.9392 750554.1635 786063.6687 828145.5197 703423.9832 656098.9074 798611.6283 720478.6321 1145425.888 1143412.954 977959.2234 938031.2947 672976.8272 929977.3869 852027.8335 773882.5947 671142.202 620691.2929 679124.8258 730219.4631 634453.6475 821560.1414 978876.2398 833165.8093 1014818.188 658246.3133 664772.2554 848498.7816 879674.3772 1219466.249 1206309.532 1090797.81 672333.8967 952267.7327 1245738.264 430645.5119 2273473.394 1479547.26 940734.4758 624286.7665 0 1316043.068 674175.0376 1925688.485 1677161.439 1416351.774 1047365.571 944511.6319 1285153.993 1563993.162 549342.5093 1311066.257 686984.5234 855081.4538 757656.7849 982356.3953 1589903.018 0 599777.6324 256449.4112 895439.9066 1240682.953 974964.3809 587068.3185 420702.4844 803561.0545 1190637.441 940341.0121 770147.4543 830393.6476 774794.3724 1211284.417 926069.6421 1004486.205 497215.0584 525857.0071 959783.0356 1010139.091 338322.0672 733378.9554 493092.9075 707328.6689 467683.1994 1227954.776 973823.1317 1679427.789 1305272.941 823062.5314 1637396.453 1297661.464 1494805.244 0 932900.9984 2102439.129 1469497.21 1538792.591 1391564.965 668257.7036 1424133.08 631736.3788 0 916954.8001 990820.9271 1464741.261 1374458.295 0 0 1003563.369 1342198.948 1121334.467 1733771.827 1172784.381 852400.103 1236915.386 972524.117 0 1198298.067 570501.8021 800586.9838 1120383.68 0 1011373.587 1204051.176 685945.3305 1255993.333 679237.409 1583891.986 1213380.405 1668435.509 591957.895 794558.326 1307769.8 1366569.826 1082021.686 733656.883 821346.0235 1306684.124 1055467.715 1560228.107 1026914.355 647541.4592 782736.3773 2594083.673 474583.3958 894479.3444 497721.088 529076.7419 1122126.939 1092892.078 809440.5147 1270908.257 1555257.487 1905172.998 906288.5773 592136.8228 503402.5745 844833.6996 1013820.233 0 966740.1274 371528.2652 477282.7529 701319.0942 1204790.964 1274337.858 1495363.61 951033.8415 161789.1914 683166.5539 1142795.367 981565.3984 - - - - - 107.031 271 4 107.0397_119.9 0 6634828.317 3228094.541 2050843.585 14412554.68 10517049.42 3451981.978 9958698.128 9214125.606 13069980.78 18033066.71 17560086.73 15838669.91 13196672.38 9530885.643 27539852.25 28357677.9 13165641.58 19267818.28 12626848.2 21196505.69 23399036.26 8963750.919 8218772.388 15567863.22 15728645.94 9190150.838 14496013.42 15753494.8 12629765.92 10953409.38 10106600.66 18893514.54 13531839.25 12751818.56 13637165 13902797.45 12850117.26 7194602.308 8660115.244 7874019.56 15969889.67 22805189.86 18941887.78 18118103.32 17317786.31 3423792.467 2443460.283 7564801.331 13137636.26 7720851.126 6460275.222 13424358.36 13740968.49 23234754.97 17428054.7 18213544.48 19630666.47 18772378.8 20445525.77 9677400.035 11664113.72 22364772.23 8429259.095 10175624.79 6289182.744 7684759.043 10749684.35 8802520.475 9331506.647 6906025.192 10205344.33 3912790.787 3369948.465 7874877.171 21259703.79 10853651.46 6739669.998 9146388.714 11251356.25 6840214.382 8227673.808 17907989.63 19415404.91 12965967.49 16727628.49 13254259.73 10167581.99 8690393.349 21258323.3 9706381.308 21639006.43 19248670.41 18459042.44 1535508.352 1026499.357 5633547.471 5430646.266 4647502.393 4372586.919 5870231.856 5581406.515 16045744.16 7605830.799 14055386.45 9723773.886 9400226.646 7863957.79 8930602.976 9373944.925 17977806.79 13591056.86 17086162 16968453.06 9630747.015 11970089.96 12507800.26 11716366.52 12070769.11 11923389.87 5648146.723 5239322.573 9986741.405 11524408.72 21624151.6 27706031.52 13572140.75 14843798.53 18917470.18 34657937.39 21258095.29 19913613.85 18310030.58 11309610.69 15314909.04 12536071.51 12045821.01 11756705.8 12491865.68 11775084.05 12451632.51 12425752.59 4377504.202 4104129.068 5595647.535 5575804.756 4760075.883 4258749.239 4973555.92 4771280.971 15736367.76 5371689.612 6324162.914 5425921.216 10352208.59 14402932.21 9921604.102 13452062.49 18736737.65 16392126.14 15477575.24 19055808.23 15931115.41 14835318.67 13043656.79 15567204.08 14511780.74 5074274.14 4420529.146 11721491.23 27591064.16 12587033.31 8245547.406 23526441.55 22834003.14 17692208.99 22161654.45 16347394.05 11564649.66 18893919.3 17100567.42 14565996.02 13284003.6 10616060.72 14164359.58 12475709.68 13132488.29 4162615.93 3865078.446 5972776.551 3934304.56 - - - - - 107.0397 119.9 4 107.0469_79.1 702146.0379 1751451.689 481723.7723 345358.5671 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 589383.426 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395207.2847 314475.9569 1471402.86 797354.4435 499013.2969 558960.2128 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1295898.621 460757.4613 484818.0641 800006.2388 746596.7846 454772.9491 447770.6295 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343456.4239 0 492680.9298 436909.1254 666226.7709 1055317.408 570459.8448 583344.0599 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1469456.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 508932.7052 539313.5175 1213972.608 0 C00716 Serine;2-Amino-3-hydroxypropionic acid;3-Hydroxyalanine M_[+2] Unique NA 107.0469 79.1 1 107.0491_41.2 12782895.09 22064273.99 12629866.78 13596257.22 3083476.633 3261650.924 3262629.294 2042595.307 2688183.463 8862767.084 7228415.151 8314825.445 15021602.78 9930068.623 4657763.57 11956047.66 13095096.18 3204111.152 3044954.531 5094484.238 7670181.745 2610819.81 5704169.187 4540521.533 2373103.14 2247190.457 6457861.997 7314058.618 9101648.82 3216738.564 4856520.149 13153166.32 10631690.72 6550047.209 5398333.161 15397143.45 12306979.19 8662971.087 3726938.471 2450942.573 1368439.625 6196192.197 5030325.524 2985085.92 2182109.251 1943946.193 11464837.32 11381677.09 19182391.61 16498092.55 12185617.17 12683793.17 3256964.957 3690291.861 6633747.63 5306870.897 8744857.845 10903174.22 4640868.111 15608480.52 4226011.861 4897591.493 3852501.508 4540830.798 3947753.837 3158526.736 4682873.722 8103162.757 6592663.981 6703555.859 4269673.589 3526363.95 2974989.719 2641736.323 6162309.209 5040342.279 3333089.307 4438524.094 5425406.864 10460978.04 6534062.03 5075160.685 5087182.386 26530906.22 6316021.098 20406063.95 4943797.495 6201947.427 3005691.053 6742918.171 3316952.924 14017143.44 3293072.402 3646103.931 9937710.675 10346797.15 14356793.2 11473401.36 9329915.795 8770482.605 2354171.835 2262093.075 7869559.313 3508294.569 18501882.77 6146284.512 4063900.418 2826032.385 4699864.861 6620283.844 28770067.2 3473573.809 5261423.952 6521322.638 5504312.009 8741027.024 5045569.322 7076235.629 8524843.189 4097936.109 2123713.278 2514773.997 8877434.588 7783480.226 13921181.09 15880699.04 3769010.003 3823246.4 16146884.84 12935187.89 3494226.536 5669054.541 9129545.168 4985663.056 10433520.44 4594076.627 7298686.934 6612412.886 5316334.635 3376993.422 3015505.408 2753362.023 8282488.929 8365729.487 11206479.56 15147598.8 10939715.54 9358977.778 2333018.03 2223862.602 3538786.728 4270487.712 3785627.704 4741908.414 4391369.742 4907860.198 3810149.301 5734348.453 8248714.72 17938443.14 3526759.994 5841637.994 4582713.118 1932765.738 5120474.776 6283672.615 7551874.701 2630522.916 2609758.82 9104541.114 8001070.403 6226052.26 5659185.554 5425254.949 6815358.346 20027309.74 4420616.671 5407402.917 4176298.366 10416329.44 6313326.476 17946574 5188221.676 4194726.886 5042632.902 4220653.259 2833859.894 10939108.65 10829765.73 16403661.11 20558595.17 C00193;C00261 Aromatic aldehyde;Benzaldehyde;Benzoic aldehyde M+H;M+H Multiple InChIKey=HUMNYLRZRPPJDN-UHFFFAOYSA-N;NA 107.0491 41.2 3;3 107.0524_11.4 568949.0013 0 275349.4651 0 0 234774.198 284819.0124 314634.7727 246768.7158 246840.6088 334973.7238 384846.9147 264650.7164 225972.7477 0 326851.0211 218633.3644 234201.2323 375025.8904 386567.2642 408742.2714 1595741.304 377815.9211 508490.1056 520878.7037 507230.6461 461630.1285 426002.6515 432706.8585 327122.8591 327483.2925 483101.9396 509575.521 467415.2182 569336.3038 403601.0722 596340.0056 486279.5149 380417.6259 752826.4524 576657.5322 344369.1994 482704.4704 343607.4237 385954.1158 609278.8154 337601.5716 540185.4936 552316.5355 804571.5695 873834.6319 895889.0431 661415.3788 634329.093 804099.0382 842708.5877 643159.4697 658565.9319 791795.8267 711051.7062 914050.56 858202.598 672155.8431 748868.7605 324683.3001 329229.5254 241279.6578 278211.5356 209202.5623 257027.1867 254250.744 309017.6158 227224.3445 249131.6065 219854.623 287870.6246 252045.2173 259336.2311 187178.3794 239754.2683 248548.7133 229305.2506 164612.0829 333638.5825 240762.6395 313578.2423 309980.0741 302853.8903 368135.0844 311034.9284 288369.9622 360468.2128 328141.591 272755.3238 226005.2306 0 219136.5578 419715.5244 100760.9497 178079.9587 476508.244 364700.541 590482.4934 553894.2797 488705.984 329828.8773 406735.9921 483793.2912 554368.1943 129102.6592 296639.2768 176956.0801 238357.2304 0 280575.6837 368393.9604 444822.1545 368788.333 581053.1493 562008.1213 522052.9998 632751.5645 586658.9144 549422.6835 434815.9917 602441.0511 588670.2705 154234.0418 515136.182 294926.0642 360038.7116 504202.2145 737470.5722 695408.4217 457218.4714 934546.2013 515723.013 429109.5475 755615.6073 765405.3936 409845.918 426759.4425 278346.2824 119678.3211 201613.27 398588.327 0 357008.5375 371564.5825 606481.4842 409962.7702 447501.407 466025.177 133901.6446 551718.6679 477541.212 0 229501.2889 298624.3431 468858.5896 425414.6852 455710.0395 333331.6728 585142.198 617865.6652 647168.5618 563625.001 443246.2878 614500.6259 394510.8552 303940.084 390768.4136 395023.0065 508426.8824 623747.7727 712108.8717 699305.0895 442305.1506 258822.8714 502824.8 415640.6489 437524.7209 762384.4427 468373.8092 446535.0044 422033.3287 514159.5029 784835.9341 349942.6393 489956.8015 364612.9051 - - - - - 107.0524 11.4 4 107.0524_285.3 1436253.735 0 0 0 0 0 1102060.499 1579923.198 1276598.247 615806.4335 1740741.891 1455216.901 1351938.275 1015587.756 0 1063697.389 912369.5566 1807840.141 1237618.396 2346445.169 2272929.094 2584604.689 3000979.911 1572994.541 2732536.993 3396646.667 3128998.814 2223630.477 2631812.032 1933157.596 2515515.492 2674928.29 3280638.465 3711316.316 3115364.486 4272491.202 2819237.483 3919961.558 3514092.127 4910085.907 4561210.737 2378011.312 2928400.771 2175090.472 3685260.784 5369456.042 4413088.615 5221184.497 5516696.729 5777966.044 4100609.629 5014855.319 5813086.045 3840596.388 4880042.918 2327972.528 2870762.267 5164176.377 4736659.303 5768558.041 5235129.06 5188849.439 5063579.963 1629854.711 1984079.618 2001724.59 1425019.498 1241320.972 1302138.162 1503208.293 1469525.172 1213572.004 1812087.916 1461277.156 1865857.976 1620032.309 1422704.695 1184251.235 1405106.968 1372584.54 1598850.022 1598799.485 0 1576273.869 1636497.314 1765195.629 1400462.552 1517327.703 1606322.127 2198322.835 1541205.815 2057460.165 1972420.04 1765704.637 1643967.774 0 1624192.28 0 2941220.577 0 1435067.37 672969.6284 1875324.797 1454428.593 2722783.166 1132863.861 2678488.071 1702653.704 2227656.25 1843514.711 1391026.323 1363172.822 1828904.005 0 1797344.634 2439387.666 2658775.898 5180858.957 3805068.757 2905827.414 3290328.62 0 5081341.371 3944437.264 4235523.675 2810488.418 0 1939683.785 2595434.64 2044130.054 3378558.631 4295280.575 3965498.634 3412617.721 3435655.077 4773484.975 3203007.644 3020095.163 4191515.185 2449867.721 3210190.716 4005748.702 0 2165824.924 2184588.584 0 3570679.689 0 2276053.888 1656140.975 0 3030925.218 3626599.423 2748821.892 0 2742945.044 2061822.844 877494.6795 2289768.32 2986251.816 4171275.473 3054137.257 2107410.087 2196668.189 652968.6729 4075810.566 2671078.913 3690187.377 2919437.639 2383460.62 1857008.988 1810995.286 3281104.071 0 4394188.247 3985768.755 3908787.797 3927275.645 2987775.371 5043664.269 3537527.257 0 2315729.435 2910596.536 2634016.463 3202053.203 4968091.844 3510532.893 3524676.953 2121151.569 3352667.782 - - - - - 107.0524 285.3 4 107.0603_30.1 675954.8 778846.6224 694214.9724 1214491.67 682154.8996 653016.0382 0 0 0 0 0 871026.2297 0 0 0 0 0 0 0 0 0 0 396478.1294 0 930739.2063 747011.476 0 0 0 0 0 0 0 410427.4134 0 0 416253.317 412813.7675 0 0 0 0 0 0 918914.8861 3807264.549 1230996.859 1377716.331 878339.232 808448.1259 2022224.85 1292947.16 440932.5018 3309345.672 0 0 3033169.295 0 0 0 0 0 0 0 0 0 0 0 0 0 6561853.858 0 705268.1217 2137872.296 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1322293.572 1436198.152 0 0 1491302.117 376768.4473 5357796.239 1680678.869 93081.42372 106655.9781 0 0 0 0 0 0 0 0 5431768.331 0 0 0 0 0 0 0 0 0 0 2799923.426 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1606478.247 3589897.086 0 3132148.761 0 585299.6676 673158.4478 2920060.233 0 515915.3299 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 620191.1958 0 0 0 6928115.932 0 0 0 0 0 0 0 0 0 0 0 0 0 1706626.111 1975226.188 1638153.016 1397994.141 67719.86995 532877.4255 C01998;C14617;C19254 Acrylonitrile;Propenenitrile;Vinyl cyanide;Chrysoidine free base;Grasan Chrysoidine;MeIQ;2-Amino-34-dimethylimidazo45-fquinoline 2M+H;M+2H;M+2H Multiple NA;NA;InChIKey=GMGWMIJIGUYNAY-UHFFFAOYSA-N 107.0603 30.1 4;4;4 107.0654_55 1433934.705 912683.9698 922737.7713 1106603.18 2832124.264 2864135.812 1191758.839 1296020.124 1370737.455 1554025.191 1555229.597 1237866.349 1402797.18 1693099.317 1404560.694 1680246.433 1482468.485 1440414.406 1372875.551 1512913.864 1547996.093 1799620.685 1938617.684 1583107.272 4163194.191 2496400.575 1431436.392 1523570.089 1664760.653 1194985.319 1569621.468 1535400.443 1598125.212 1459007.11 1374937.184 1219373.092 1918400.469 1905644.822 2047655.265 1378996.361 1702456.552 1909088.758 1745382.664 1708175.599 2458221.809 4611151.886 1137156.624 771884.7826 483276.3268 1916875.849 3608370.575 3723413.288 2730498.586 2645297.625 1212228.1 1176778.384 1334365.035 1050343.35 1150582.856 1379790.673 1055450.946 1386225.16 1731760.666 1064403.864 1072638.104 1373244.847 888692.6292 1311315.363 2465329.333 986848.1419 1046234.744 1572620.954 2195789.065 2164696.393 1135419.873 1214514.686 1145592.712 1468368.899 1808933.471 812473.4046 873369.8432 1763413.96 1392285.9 1033089.825 1321265.088 672303.5757 989408.0523 948189.2601 1533709.268 2186320.06 1954496.883 3453257.821 2850883.796 2575565.283 2696136.057 2822562.359 1085373.036 0 1177578.425 1514403.839 2850131.513 2816682.401 614573.4536 788077.8032 956918.8467 1502166.776 1142917.722 1899212.182 1950046.299 840019.4723 783920.2045 1172874.952 1874690.646 1497371.775 1430481.452 1426585.925 1446483.663 1400828.436 1282500.834 1045753.442 2352610.367 2608466.646 1816879.349 1555728.947 1326791.046 1545139.384 1171248.524 1296710.023 1107384.542 1317410.439 1807779.91 1581219.096 1796443.638 3029460.057 1822373.648 2435524.632 3806540.535 2361567.576 2086246.176 3225658.021 2983972.082 2962555.247 929743.665 1033366.906 0 511913.9856 1431750.906 579487.311 1808506.629 1831766.397 1675902.254 1533028.355 1336707.416 1371549.387 1794398.044 1710784.321 1411305.414 1659343.866 1386741.998 1290899.847 1984148.366 1742498.115 1390563.72 1346948.043 3180904.472 1798178.948 1693876.27 1814471.478 1678536.642 3849193.676 2107788.67 2057018.642 1775372.874 1726511.178 2145097.061 1506732.521 2129604.998 1682355.113 717806.2082 1857106.078 1783221.131 1808860.265 1726455.55 3052492.433 1759950.888 2098355.373 1993457.041 521262.3954 551221.0143 497476.6889 971900.5362 C07827 Butabarbital M+2H Unique InChIKey=ZRIHAIZYIMGOAB-UHFFFAOYSA-N 107.0654 55 4 107.0703_251 2541984.324 1034737.912 984231.4535 377407.6757 896250.2683 723959.0303 691759.0526 1427499.89 1295743.623 1061928.108 1293922.009 1017321.654 698742.41 2176356.454 2686265.598 2277055.5 2272703.024 1053082.246 888335.5203 679874.4974 398659.7383 914499.8326 741024.6703 623912.3166 555751.7094 517680.7382 851644.9192 2021468.212 1771041.286 1891841.627 1316689.827 924096.6649 798673.0798 1208188.208 776810.9577 569046.7509 640828.481 702933.2533 771019.8135 904150.9253 1222881.302 1482289.475 1633210.948 1388881.302 1223585.302 402562.6822 558082.5344 397040.0967 660229.9194 726616.6684 1207229.954 897724.1336 879110.1369 829725.6345 1868577.861 1460018.526 2424382.173 744419.9143 308553.7588 1065648.01 1015297.6 804045.7476 402849.7142 1688222.812 1318528.59 1180612.679 908468.9584 668882.2475 944451.9672 844264.488 585263.8939 716551.8829 1028105.29 256184.9601 920563.3371 1697873.395 1638063.207 2178858.105 2581687.522 2785678.267 1697259.899 1632643.942 921721.407 685560.6954 356791.0556 828756.6719 584181.1952 675145.5352 873325.8984 667209.4798 358214.9622 594178.0787 969923.0552 1311318.068 1652228.939 876915.5417 1576541.208 965713.7503 787567.1361 474884.5891 724892.8225 713118.4035 540754.4564 831026.2399 695302.5352 883580.3537 629877.4611 838021.1727 879313.4624 3232701.353 936968.3217 698975.5405 1974009.259 1724506.521 2436609.847 1598918.636 1067044.253 670792.4043 829200.5642 932907.3204 608895.1476 421624.0599 774291.8506 818163.7992 871933.0185 344216.902 895422.2193 1712975.976 1494767.086 2101936.126 1194336.41 1269322.941 788510.68 452576.7705 954140.6065 807351.3832 1165323.679 705538.8144 123386.4661 516079.2587 1233277.65 2198354.378 1611450.588 2055524.986 2370605.086 1615765.952 494962.4832 876412.8123 573826.8992 692361.7764 1282512.504 884492.3302 887524.1264 522393.8313 996908.4619 1841866.331 1722632.307 1929815.997 1873943.919 465224.4394 918620.3142 683606.6335 324923.9746 944180.5136 757460.2318 1021723.689 570718.862 1092312.713 1281223.301 2496766.346 2478696.825 2675636.239 655046.2699 1063655.832 1050321.363 660688.1036 376733.3811 841251.5194 788373.9279 462117.6189 654339.824 869353.2205 1496854.331 1984973.113 1776828.3 1015490.582 1037390.809 992241.9452 778568.4437 923163.1421 872448.6861 C14689 Diethylene glycol;22-Oxydiethanol;15-Dihydroxy-3-oxapentane M+H Unique NA 107.0703 251 3 107.0704_103.2 718110.5579 397579.2371 245509.4922 590324.4358 695339.7052 550212.6225 386430.6113 604379.1002 663659.3688 764032.521 325618.8488 955466.7807 290491.1367 1155814.93 908228.0963 872354.7378 574772.4208 523660.6704 458994.015 417279.1169 249082.5649 428320.3564 191209.7453 317771.1128 473744.4876 347356.0395 493229.3194 1024780.785 875186.9827 1094004.475 365024.1154 376891.954 464038.6931 443679.902 591248.2334 115356.1905 550518.8111 812802.6992 405410.1768 327516.0069 562560.946 1036586.395 784206.2772 916943.1832 252004.4361 445140.3557 484728.4543 821755.6881 354944.121 727209.9878 595574.7509 622299.8641 572074.5601 353990.0285 983927.5236 1450123.206 1116131.246 920322.4107 471421.1319 570234.0316 396124.4131 854142.0726 510546.4587 820756.7205 299817.7292 591788.4969 520270.4579 626495.5453 230769.2974 320154.4328 310866.3704 360544.6495 432193.5536 245591.569 556978.776 465187.5725 1087850.898 1441958.228 922612.7619 875160.4535 879497.5196 556435.959 762415.2497 475666.4662 494217.7646 0 152064.6133 323151.7086 390949.1365 210922.8123 289506.3093 205988.0162 182621.4257 633457.4895 938252.6254 348013.15 821786.3898 494327.5675 716034.1008 564276.9076 346225.9441 495793.4578 543840.0519 227804.2516 379248.7642 658914.7349 652129.1549 477178.2067 638366.6327 1333810.752 1042703.329 834911.3089 1037368.074 894941.8543 607338.9251 557826.8984 502532.7995 389383.6428 677090.7225 339289.2887 298858.2743 312106.2242 0 247488.9344 698106.4721 350227.8432 862084.3016 790032.7227 1060878.63 1114467.406 887164.2117 566211.1321 674996.4953 506440.6197 0 426012.5898 243697.8544 164011.0101 302648.6676 232971.9501 518526.6615 735129.1312 860632.1454 1164828.203 853480.3217 699780.738 699086.9982 441878.845 409400.9242 533246.7581 262991.61 463587.9923 546310.405 535879.4699 1701557.213 513993.0774 724015.3469 831296.3771 686817.2855 489320.7181 213381.1648 234110.5245 229122.3993 615158.8667 0 318002.5295 422575.4905 587795.9369 608335.2096 822206.3526 788000.2913 852795.8219 672122.5878 382292.0082 252789.0051 303812.1903 369138.0453 448264.1872 357601.3035 371555.9743 384830.7349 426594.8353 571420.5147 756437.6669 559236.6022 770756.4242 536474.1444 624915.5363 521111.1082 558447.1838 730233.6044 C14689 Diethylene glycol;22-Oxydiethanol;15-Dihydroxy-3-oxapentane M+H Unique NA 107.0704 103.2 3 107.0855_23.4 2833530.554 4989222.218 2172800.919 1705243.674 2380760.227 2460196.429 2227837.648 3113673.363 3605425.316 2863458.045 3965737.118 2588621.912 4382241.17 2543831.371 2080406.862 4667709.381 3033709.747 2560458.709 4316237.126 2641395.184 3724459.892 2587216.346 3583553.314 2588231.11 2455883.489 2067362.128 3097906.832 6185325.32 2554339.424 321154.3616 4652931.673 3564693.218 3876846.462 5149714.622 2721158.641 229209.2815 3030163.675 5039509.463 3865418.351 2418921.261 1356878.493 4470977.716 2094568.128 1790338.673 2417850.164 2603830.023 2698211.551 4092282.884 5853659.313 7044085.132 1854034.899 1233312.392 2234707.324 2589010.35 4335566.988 3878679.943 2916184.06 2408626.309 2548660.453 2246598.158 2744304.548 2755910.894 2173415.515 2957941.447 1789352.299 2462529.757 3205409.791 5267471.001 3888589.612 2579099.826 2672072.761 2585987.343 2302415.493 2584772.502 3156642.293 4634422.598 2211728.288 5059262.87 3973967.226 1578362.933 3668943.008 4517036.227 2295088.43 2589743.355 1489017.436 2889569.045 2028356.908 3734309.49 2858468.856 3356344.828 2423085.011 3429843.142 2727086.183 2576247.684 1810621.416 1854660.687 6903574.064 6548598.431 4349434.225 5347106.058 2033013.199 1975499.375 3416587.343 2326408.28 4438721.462 3690152.496 3284742.717 1470907.992 1166697.684 4019791.052 1810763.73 3265276.8 1974945.367 2857650.28 3020926.326 3442921.181 2356865.569 916960.5498 2761229.126 2313535.056 1981816.839 2078512.156 3498375.233 4249282.752 3734023.167 3253796.053 4057241.625 2941623.304 4385078.59 1377576.142 2942127.593 4336104.654 1351180.866 1164692.957 3161019.277 3154533.479 3791872.237 2865067.947 3605187.584 2527658.366 2263791.901 2340887.061 1974997.216 2513390.534 5529780.901 5287240.652 3663007.32 2789861.337 2462207.259 2466363.107 2889391.777 2206798.861 3366363.946 5253290.776 1682504.888 2858337.364 1190757.2 1376342.918 3819056.953 2951982.27 3383530.832 2329179.278 2976203.343 3346028.125 1337110.525 3383478.783 2062955.666 2454872.411 2431572.687 2995859.942 2585107.589 2102837.95 2734479.741 1431703.523 2347958.237 2324892.301 2231043.226 1351262.897 1784801.676 3415690.346 2275533.694 5417200.345 2514120.569 3851529.335 4480237.129 2486055.652 2564913.536 4880135.737 3629885.623 5791785.431 6111216.956 C06756;C07111;C07208;C07212;C19551 p-Xylene;14-Dimethylbenzene;p-Methyltoluene;Ethylbenzene;Phenylethane;Ethylbenzol;Ethylenzene;m-Xylene;13-Dimethylbenzene;13-Xylene;o-Xylene;o-Dimethylbenzene;o-Methyltoluene;Xylene M+H;M+H;M+H;M+H;M+H Multiple InChIKey=URLKBWYHVLBVBO-UHFFFAOYSA-N;InChIKey=YNQLUTRBYVCPMQ-UHFFFAOYSA-N;InChIKey=IVSZLXZYQVIEFR-UHFFFAOYSA-N;InChIKey=CTQNGGLPUBDAKN-UHFFFAOYSA-N;NA 107.0855 23.4 3;3;3;3;3 107.1083_42.5 4987718.491 6178221.127 2875908.394 3814673.273 15507815.32 13838037.36 8752893.463 8533025.472 12133170.13 10657823.95 11989139.18 9552159.648 9777852.525 11050482.07 12259145.91 12121923.26 13332993.91 10188837.09 10606760.71 11685916.89 12108675.09 11925292.46 9908163.135 10307186.98 13903418.4 14081624.76 11849045.04 12215274.62 11845999.68 3315521.953 10812452.29 11779439.24 11725263.11 9783196.627 13033598.35 9998352.463 13452411.99 13617168.43 10363933.72 11534795.14 9530011.342 14600659.84 12082749.76 10563845.82 13697295.46 14382199.72 3036238.336 2881045.87 4222135.722 10141073.44 18509791.17 19430651.31 9108193.183 7985336.793 7151588.263 6962744.793 7802097.712 7968568.205 9015319.785 10290647.33 9566210.215 9139576.89 10206245.81 8339926.095 7947922.264 10291168.84 9329109.123 11165744.94 13289200.24 10974363.39 10951159.24 9951453.828 10252598.48 9898464.015 10157939.27 10581574.93 10872805.49 8742500.826 11874211.11 9613491.497 9307163.369 12794962.38 11036960.78 10972102.62 9204917.897 11999434.7 10319582.5 9888115.995 9635782.423 11514969.31 9695754.151 13860632.08 13769214.71 13983884.04 19082185.93 14863244.81 8679750.572 0 11963610.47 13410269.48 9141668.362 8628374.297 9938792.465 10447126.76 11247453.06 8109595.266 8623223.053 10794508.52 10111653.33 11876186.55 8999079.126 9197654.661 12210421.73 11902187.07 11791115.39 11541307.41 10179430.99 12189313.24 10189597.1 9033707.205 8284835.085 8658494.643 10577959.4 12113861.77 12982101.21 13857461.71 8278602.745 12682097.61 12739714.14 11379038.04 9441599.252 8878629.353 15218985.89 13387119.81 15631559.08 10374741.56 10139071.83 12337078.56 10869774.38 15792046.03 11528980.46 12015254.32 10217390.42 10934708.86 0 5351852.548 9175698.725 8240055.653 9864433.944 9931168.914 11304222.41 12748296.73 10411059.85 12820652.81 11123008.16 11163868.54 4685949.804 4329203.611 13151941.51 13253837.44 14249801.15 12517625.97 7330205.497 4134803.376 4706450.304 12499967.18 13732736.42 10137352.53 9855307.578 12107457.95 14718810.56 11899506.27 10655676.99 10950255.05 11875643.1 16169286.87 12576475.51 12197287.56 15622492.83 11561531.8 13488375.83 12773551.57 11463662.66 12294063.98 11635282.63 11421225.09 11514678.69 5492900.286 3656451.742 5199234.193 5078914.315 - - - - - 107.1083 42.5 4 107.1107_42.7 3747695.836 0 1690663.735 3664141.045 9332021.928 10554452.93 5071834.582 6200463.656 6890830.809 6389986.347 6483935.513 5571200.034 6910918.363 6622810.214 6570756.36 6960629.951 7606809.972 6803322.322 5924271.772 6780791.611 8519470.728 6214910.098 7108723.008 7225763.781 9370436.159 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21097899.44 20593508.08 29136730.15 19295195.3 0 0 0 591016.7498 332919.1388 475090.7595 1863769.877 1808844.321 13745444.58 899969.295 2713117.561 2936779.648 14369341.79 13297365.28 7319490.738 6953598.59 2092909.436 6908901.91 18890532.36 23378480.54 19680834.91 16109170.82 13765156.08 15447103.88 9010331.555 1779241.743 1473328.243 11872516.55 8465817.91 5302755.982 1494699.927 12724308.02 21279662.35 23391143.1 20663587.87 8956240.072 21342571.27 19323406.81 21655716.06 12778362.78 9605109 9321683.362 9009609.772 8967354.119 14056996.8 204042.8238 223790.1146 1801160.501 3591733.703 C03076 4-Bromophenylacetate;4-Bromophenylacetic acid M+2H Unique NA 107.9891 189.3 4 108.0149_230.8 2573575.161 2110768.966 1283418.37 0 3529568.792 1079741.402 0 1053817.18 796658.7043 2820142.879 384612.4576 0 3597509.853 1981809.75 5682015.553 4706928.159 2920835.57 1278161.752 3578798.235 1943191.77 3284177.844 0 3643503.021 3395149.447 4069139.727 699052.8638 3956673.249 0 6437576.194 978445.5598 2319721.011 6649737.39 3514436.914 0 3311050.927 0 3185001.855 3761797.008 0 716023.8848 0 3748446.493 0 4918747.173 3622256.664 1267839.024 0 6340984.859 0 596580.0454 451113.461 2625689.168 4712067.969 867992.6971 1414948.56 512761.6791 1653317.551 2505370.549 1636879.609 653528.9025 2283930.552 2806167.711 3253605.07 3632061.178 391427.8112 556550.7703 1834059.625 2106287.012 3845617.755 8690433.497 654116.9364 3204716.002 409401.5168 464607.5509 568940.8133 614682.6519 2629730.111 151043.8733 629908.5161 2177859.787 2427383.008 3824290.988 1561001.951 636702.6202 2022072.531 3570712.092 4429260.471 570144.2982 255666.8559 1136074.793 366511.4586 2698380.721 2178324.239 682301.8493 257987.4826 570149.6179 4665330.523 686505.2661 862147.8972 1294537.655 797686.5713 615467.564 3474091.025 3394485.866 1912698.241 1557310.039 1137369.673 1343634.903 1878076.227 1059039.039 8098796.789 3192742.75 1580825.189 1986787.394 874783.532 812216.3587 1257101.434 1047671.839 1661867.773 980321.2011 645437.5501 653972.2746 919685.7336 1846412.541 1605786.138 6336860.815 1040367.997 3437055.71 6389113.547 1729609.167 602392.9628 1270647.226 2569661.427 1346089.817 5284382.318 812511.9632 2140093.741 2914570.258 2081314.873 1540474.536 1448237.549 3681682.036 816579.1264 661869.8635 846835.3287 1491608.706 478536.3657 523083.1108 1547321.127 2478222.883 6107210.624 822150.222 868084.7278 2697812.639 1405582.036 904442.8431 2164132.14 4779813.753 3035643.535 536868.6058 865844.1115 3062060.552 960866.4447 1925171.714 1628250.301 1710798.218 512918.044 386882.4382 534896.3772 1075455.83 1784179.339 835405.0202 659820.0911 2433649.019 1228801.987 4883495.096 441626.0451 549879.3302 6159567.731 675027.0123 2092752.705 1705625.443 5804835.892 706933.8195 2751743.134 1468766.763 744945.7452 814854.1916 686648.5732 5747113.369 688869.5514 C19268 Niridazole M+2H Multiple NA 108.0149 230.8 4 108.0149_75 3071575.039 1742911.872 1174058.336 591401.7895 1345480.679 1389145.191 1172054.874 1105462.265 6115591.216 1444694.928 1079236.865 556411.6115 1069543.811 1266183.102 1535803.908 2298187.043 2368203.821 2790227.041 2619748.251 1281812.84 1059133.316 1107013.261 306728.0107 1053023.687 856912.0279 702387.8416 5053476.929 1484337.238 1622328.344 3808063.507 1121090.536 1717955.38 2299728.995 3293166.789 3040856.762 3984888.548 1642118.394 1418642.96 869919.6172 1416674.943 1469716.32 1805650.091 1084256.274 1341258.156 240109.3684 1176236.819 1682893.091 1197483.387 548882.4972 635039.4107 986329.1185 1802830.576 1867340.837 1019882.686 2118840.59 1071437.039 1559687.334 1563526.854 1806057.669 1528075.373 3178198.362 2006422.931 2741578.421 2180458.793 1202313.202 1139124.578 2414445.369 1093412.98 11265998.4 1692349.116 1059573.907 1911590.181 834962.609 570085.9479 1338858.768 2245764.369 1160419.064 711301.5041 713067.4814 1226916.761 1495101.925 1107811.786 846709.0334 1145947.103 1103619.156 1224531.382 1500784.136 1209426.071 797468.3274 1358375.606 1325892.612 1170448.756 968400.0659 1047777.669 885254.2478 581075.6265 0 0 850664.8623 401229.2529 513407.3045 397891.2514 1836337.977 4453790.74 2369221.313 729107.7473 2054731.317 2119640.34 1172995.881 4636067.976 918693.3871 986789.8175 1189409.646 1263053.09 1018949.84 3777858.844 1844410.665 654384.2799 864429.8452 1291226.081 375985.6747 378661.0187 3006250.663 1277486.505 967812.7296 4164162.527 750073.0386 3028337.552 3393107.753 1879976.363 1400711.235 2470397.032 4795322.427 1878705.558 2549008.214 1343440.212 0 774101.4752 1424709.183 4414803.197 937485.6977 857406.4611 2194934.769 0 480112.7495 2565573.278 0 1048791.057 882566.9828 1452739.025 2441849.917 1761271.078 1461836.967 4402383.185 2272026.883 1508564.51 1322496.722 1863324.198 1727929.864 2785503.453 2219594.054 1418079.025 2392751.545 0 2360242.266 1985621.703 903054.2343 2351848.671 2697070.573 2214170.431 2124728.783 863090.7382 1058636.622 2987325.413 998886.1175 1237988.489 1361784.224 2455930.146 3198148.318 3161906.521 2042694.718 2478677.8 1582681.384 2790641.307 2775955.967 1622077.821 2171552.576 442442.1304 1114619.913 2093457.334 1786621.235 C19268 Niridazole M+2H Multiple NA 108.0149 75 4 108.0228_287.1 7535195.333 3690018.647 2986882.252 2357311.451 2833060.43 5276821.973 4353660.65 5250424.896 7149375.299 3556938.749 4058445.339 12079635.04 6725666.854 4344848.389 2429493.624 3980053.441 2803459.75 5314053.155 7497078.484 10569136.2 5793135.826 12413450.33 9441314.661 9759683.217 2828892.925 5579006.115 5516690.487 2144086.345 4676343.258 2198122.34 4296858.073 7967458.215 11344623.26 2793011.728 2644242.166 2432889.747 4398867.666 9187212.262 6693669.478 4164793.799 3323833.486 7624188.327 2150399.774 593366.0079 2101900.862 3307322.284 2755741.625 7868975.093 3875085.269 4242762.364 4794754.688 5604524.061 3388553.152 4280635.565 7032889.661 2186863.258 3439213.692 3625268.756 5374043.971 4145345.655 4391242.641 11342464.69 9432979.187 28904483.52 4242222.319 5709813.083 5487913.845 3188586.529 4047672.193 11170910.3 4383494.693 4631447.553 3560620.125 3831029.907 3405888.596 3129514.557 2771918.678 1935961.443 2229192.601 3156505.697 4238567.912 6397435.699 1871108.212 2788814.371 10394190.44 7738306.296 4312355.339 3549428.85 3317150.873 4493726.515 3588441.083 3478251.23 4620252.883 2946730.623 2530283.11 2983611.375 3423351.799 3877476.745 4689322.813 3620349.109 3901570.452 3684521.714 7895012.426 3557346.466 3672316.897 6536129.961 19415241.59 9251079.826 9145144.222 2828739.45 6979572.824 5308146.587 5045375.225 4600944.513 1553507.493 2050241.598 3233208.619 3741333.575 5922982.114 3431780.541 2578247.682 3238645.902 2381711.208 3510084.465 5246978.674 11469335.3 2881935.52 7665468.348 2611394.822 1968014.007 1910438.987 3224610.649 5396352.792 4802579.805 13847191.51 2692457.102 5141058.812 8445648.871 2960991.69 3733510.213 4201127.644 3926855.947 2402667.842 1976084.957 2297532.607 4021918.708 2900543.134 4194848.111 2763358.338 3743444.586 11093259.96 6036195.88 4447021.147 11685744.94 15821203.06 4323713.225 4447941.977 4592579.112 5493260.658 5454212.612 3284563.193 3881080.376 2475737.306 10630911.02 2742838.117 4310858.685 4680106.567 3955642.06 3739739.385 3877933.751 2550597.425 1417339.195 2675071.123 3789029.611 4089378.759 3731500.542 6062820.928 4681151.39 3923253.772 4629659.682 5075989.223 3713714.243 6040124.146 2311288.654 1632496.697 2242313.945 3112434.881 3552545.326 4106645.382 14470320.85 4088616.568 - - - - - 108.0228 287.1 4 108.0251_192.8 0 0 0 0 665809.1158 711702.3142 0 1445967.841 1187644.838 310910.2444 538497.3572 588344.4565 1203570.895 0 0 0 0 0 0 0 353117.0267 714103.5848 527161.3868 0 634449.1271 735636.6025 0 2041727.734 0 830010.0942 0 283774.9826 900231.3398 406283.2174 531698.9981 373503.8494 377460.1088 875522.7016 0 444531.3818 292921.3512 515132.2357 513541.4774 1175538.055 541914.9128 716288.2733 0 0 0 0 362174.5916 1987757.412 0 0 0 0 0 0 0 0 0 0 1002936.691 0 1661123.556 0 0 468598.2272 0 0 411860.1679 0 0 0 408721.1507 552626.8425 0 0 0 0 0 0 0 0 320572.0921 0 0 0 0 586519.426 484904.1551 900888.5705 685152.2011 474927.362 476543.2474 663868.2899 0 0 0 0 0 444247.7049 320662.6108 0 577721.6195 2063661.926 0 971720.4923 525893.8902 0 0 0 1207468.314 508428.129 0 0 330138.6321 518636.92 567717.1879 241446.2966 0 934273.4108 702079.607 1103298.727 547705.6047 555707.9257 295684.8552 484623.1449 716486.7773 0 589006.6128 0 624690.6266 0 860509.5152 393983.4443 382904.8506 666414.975 700223.7105 602979.9017 998943.4815 642633.7932 0 0 0 0 0 0 0 0 295477.5677 0 272062.8925 507688.5576 670167.4052 572338.9947 427667.756 398897.0395 0 0 1276052.346 1509588.663 1437907.843 1100230.988 732231.78 725499.0325 204402.1215 0 0 539895.0026 545357.4628 582652.3576 153451.0762 628811.185 1791521.693 1557661.345 1365862.559 156399.075 1143415.142 1035382.876 1390658.994 505542.21 292434.9431 379897.2025 407065.7396 256995.4989 571307.3777 0 0 0 1397379.106 - - - - - 108.0251 192.8 4 108.0384_133.9 167945.4224 911653.6167 644795.4814 0 2725841.571 1603161.261 1105241.867 1876358.566 2406134.051 1992095.179 2848551.475 1110625.704 1974543.154 1318746.148 1426479.406 4191240.867 4385844.76 1170638.63 1497156.868 1520416.709 2986911.623 2525232.539 701325.6221 2222457.783 998775.6861 1406939.799 1365690.909 1766247.901 2316202.504 3231569.844 2682050.516 928067.1955 619736.5602 2485466.616 2203910.51 2582622.742 1319709.93 1945053.981 1792770.851 1035662.791 1037659.696 2733390.713 2565903.976 755232.7485 2276291.78 1735292.078 859948.5055 594163.6996 1157159.372 831241.2107 869573.0181 759725.6792 1740710.043 1851247.091 2472577.607 1247662.57 2040816.35 2058334.617 2087327.37 2524954.682 666644.9392 2674361.063 2678265.063 2293499.905 1102610.211 2260639.838 940593.6879 1812695.164 2164800.808 4894656.836 2369767.033 1567555.735 1045881.016 515054.7527 742234.0439 2979910.576 1194137.069 527062.1464 559658.6129 2181937.535 1139034.314 616841.9062 1650239.217 1356298.436 1909535.331 2260915.396 2834160.356 1100250.854 1419860.852 3851505.233 817885.6517 1557464.47 2507575.552 2232841.166 1473888.281 2700580.309 764423.1966 975058.2869 571943.473 1509417.608 1004171.268 908564.7709 1612883.014 1647868.841 1564479.959 1353458.706 826326.051 5863410.356 1817494.093 1304754.683 1111426.147 873550.496 2216337.408 1494883.717 1596971.64 1423789.552 2312000.27 2029951.852 1474454.912 1666668.382 981621.8682 732235.0246 1851036.235 2136236.831 4596940.929 3436745.58 1367513.23 2457234.694 2463830.978 3247703.963 1062911.957 1316165.908 854340.1827 1376177.732 1213549.165 1568486.383 1934877.1 1773806.277 1466936.85 1434542.212 1771371.688 1572757.882 1171108.023 1563487.193 1181585.506 1205018.271 843188.4892 1718758.152 916711.3883 675442.1733 1818401.47 1406863.584 1431437.54 1472766.331 1382433.716 1818872.454 1091585.519 3114085.108 2979898.353 3647956.335 2166567.546 1214483.441 1010508.924 1380710.636 4102591.595 1983938.156 1065222.823 1235361.974 1043871.311 1359515.985 3874569.984 2878526.367 1196447.971 1465804.958 2616943.4 1022815.56 2661076.936 1614475.249 1488296.409 2538086.414 2349113.516 2678005.995 2483889.4 1093020.82 1304063.281 1456976.813 1818828.947 836686.7234 996580.1898 562573.8022 636571.6762 C07722;C08455;C14163;C14215;C14220;C14284;C14507;C16262;C19404;C19405 34-Dihydroxy-34-dihydro-9-fluorenone;Mycosinol;(2E)-2-Hexa-24-diynylidene-16-dioxaspiro(44)nona-37-dien-9-ol;Phenyl salicylate;24-Dihydroxybenzophenone;44-Dihydroxybenzophenone;22-Dihydroxybenzophenone;Diphenyl carbonate;1-Hydro-11a-dihydroxy-9-fluorenone;44-Dimethylangelicin;45-Dimethylangelicin M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H Multiple NA;NA;InChIKey=ZQBAKBUEJOMQEX-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA 108.0384 133.9 4;4;4;4;4;4;4;4;4;4 108.0444_102.4 237683.1605 447907.1243 647287.3948 688132.6143 577063.4169 359571.6609 458389.5689 635735.0254 576848.2395 739501.7422 530417.6222 551207.7138 753486.9168 907474.7874 419982.8457 853575.2928 450096.2967 540441.7987 791493.3668 396442.874 324825.6631 774072.4001 454133.4471 722114.3801 277175.2557 630578.6274 464993.1297 572591.3046 1047779.789 612647.6308 389974.5444 485638.5049 514508.3174 696359.4906 690426.3944 635396.2701 860925.7413 819485.3964 660993.4351 987158.9819 838915.0466 644063.5282 808884.5229 791122.6329 731875.9534 814574.2573 991477.4348 758082.878 489830.1278 405591.1388 508457.3408 648476.9437 656374.8361 735378.2275 838104.0456 1141014.811 1218284.355 892039.2826 838769.875 771224.1316 814219.5199 1089681.416 893908.3149 863731.9005 656487.3878 725175.1647 502107.0353 368056.6523 317317.5186 551366.7861 540507.6811 590513.3932 570061.3906 530409.8297 516867.8331 596923.6447 725779.213 720358.0713 336052.4949 697413.414 793501.4303 762641.4473 354332.0648 672154.7167 380756.6516 528278.9923 528751.2204 273153.4881 645042.5854 630926.2077 562054.3108 382970.0678 478422.2278 547111.2281 607795.9012 763153.7414 553508.3282 788288.43 530334.5839 700732.3362 648070.0604 724727.8177 798142.5856 557306.8392 728818.2966 569671.5614 879201.0399 631206.9555 894488.8528 1005491.936 860550.9906 678323.1473 639708.252 754919.7411 442487.413 846189.4318 73303.21034 824378.2379 219261.0552 622133.1855 653458.6151 664565.3038 529906.8789 415502.837 644806.3898 567984.0628 728855.6988 589136.5383 713381.755 861524.7675 785635.7351 474022.2949 798312.4355 253714.6275 766980.4055 494248.9562 858953.6973 824229.5092 567824.7735 779167.3573 393477.3505 607986.7993 354887.9767 793477.6531 852798.6178 342070.5691 690979.8553 357629.2322 622573.9386 670466.8862 681004.604 472287.1066 569716.3717 739430.5094 897612.8949 742503.0519 830489.7824 696779.4477 528922.8773 688041.3846 601639.7146 569458.9382 333708.5414 835239.6094 0 1005889.274 704999.0739 644456.581 651603.2369 657820.5142 675656.0161 727076.0805 688954.8968 712389.6768 672298.6705 588022.7112 579922.0836 482784.3649 850778.6376 459237.7262 530653.5128 734408.7709 719440.3406 798423.2446 575406.8821 401038.3146 495702.0536 728659.5545 622508.0927 580408.7876 1036225.573 C06876;C07327;C17500 Nitrosobenzene;3-Pyridinaldehyde;Pyridine-3-aldehyde;3-Pyridinecarboxaldehyde;Nicotinaldehyde;6-Iminocyclohexa-24-dienone;12-Benzoquinone monoimine M+H;M+H;M+H Multiple NA;NA;NA 108.0444 102.4 3;3;3 108.0541_79 972075.8542 2360924.427 978623.7121 1013572.648 711619.6963 1014356.44 597410.2366 2394702.125 0 3875790.588 816830.713 819302.5574 3861371.358 0 989532.5237 0 0 0 3344147.939 0 1615529.289 2313572.762 615170.4688 0 512658.5564 2328905.975 0 6145990.846 0 0 0 0 0 0 0 0 3537518.383 0 0 4378812.808 6031617.409 0 0 0 439190.4444 529777.3846 1000018.786 936097.2442 2050663.547 1318833.327 498128.1614 578997.7635 0 0 0 1089044.001 0 0 0 0 0 0 3325290.93 0 0 1377073.906 0 0 4687703.549 0 3590343.943 1230228.647 1539533.503 1770128.403 1210323.071 0 0 3391077.01 2492597.702 0 0 0 2371842.476 0 0 5959320.216 3163575.869 0 0 0 0 0 2314033.929 125241.4179 361144.132 440640.2791 1079034.68 1686752.753 918232.7094 965107.7813 1359348.668 261853.4903 0 0 0 2915969.359 1784281.452 0 693604.6217 0 0 0 0 1451335.882 0 4654817.573 0 0 0 0 221562.9531 864064.8571 0 0 0 0 0 0 0 0 0 0 0 4471927.03 0 2065752.963 4930512.468 0 0 1220320.409 2699932.43 474282.4499 839259.129 799936.3375 1696910.57 1400015.16 944330.7422 866174.5706 561644.2534 511737.8897 0 2339335.382 0 0 0 0 3620979.35 0 0 0 3616944.795 0 0 0 0 0 2546361.349 1258397.425 887271.3651 0 0 0 0 580744.5299 0 0 0 0 0 0 0 0 0 0 0 2106038.12 631236.5872 923835.362 922209.0175 1393719.391 1199575.19 - - - - - 108.0541 79 4 108.0731_78.5 0 0 0 0 5552595.318 5450850.649 792497.7353 475954.9706 806400.7052 612210.1951 450718.2661 665871.6789 373654.3239 759583.5074 295220.5254 584387.6031 701646.5565 112838.9638 426585.1899 411500.7424 1057066.931 867397.9248 440000.4568 805652.8107 5246569.495 5845320.567 567217.2521 2010448.019 461476.6653 936680.267 2083544.353 1233005.109 269156.62 0 562207.6286 360045.0583 344949.3704 453757.7194 171142.2644 935853.2742 296108.0908 738501.9574 401551.0185 790828.971 4627648.168 4362445.562 0 0 0 0 0 0 603437.7872 709519.4973 395121.1998 1209594.211 2709677.883 1472153.534 395489.7586 1488479.878 2075962.202 4589521.684 1805750.766 922531.1448 5430731.922 0 0 2793415.714 945037.6234 1624273.256 0 608263.6044 413900.9885 450947.926 1069678.71 996485.0035 680271.4634 1567433.219 1737351.486 752452.0844 1421712.464 727884.2057 1683875.678 1640033.437 336866.3213 3062997.529 720778.6082 0 0 875367.8094 343749.2478 627227.4467 2900705.629 2608662.05 0 0 0 0 0 0 772599.9164 579081.1261 2040150.042 0 1758453.143 1401133.162 1470942.558 6065079.347 582518.3907 910866.3426 1808620.162 1083749.437 626657.5068 1586441.822 278111.6087 1648547.759 384804.191 751956.3039 303914.6108 793239.8033 687576.3979 704437.6688 861768.0839 338312.4044 3072952.363 535359.7347 635389.4443 684618.7949 1378248.645 2166787.7 753689.6055 392246.8632 841456.5091 939176.1588 1010183.312 0 1193846.22 219468.5491 1766546.385 911690.1498 3284459.396 2826536.208 0 0 0 0 0 0 503106.8972 234605.0692 919155.6479 4744488.572 674918.394 1459852.139 3082128.195 288681.7932 1374361.349 0 173966.6966 357178.1908 5433945.127 1212584.111 1885715.617 950757.685 0 2096837.701 715912.3976 406286.5122 260305.0907 941112.8939 709152.3736 904683.9527 0 579310.1106 378109.5724 993909.8884 1652391.439 131592.0416 879811.4203 724043.0155 313579.9896 397455.3378 708888.7979 1067530.06 462969.8615 4350933.236 3832216.187 0 0 0 0 - - - - - 108.0731 78.5 4 108.0807_103.8 868510.8653 985684.9534 592547.8641 298494.9259 915436.7705 411659.2972 713132.7201 817876.7582 885569.2658 831808.6215 831227.6771 762802.0273 683634.1871 258240.039 659862.9978 784527.1879 767862.9654 443501.0527 789193.4679 778358.6145 709758.2012 607450.5287 531132.917 569957.2883 401094.0308 472431.8446 399736.4934 627313.3063 665281.8649 905796.9342 1008070.758 817785.2955 495083.8756 703335.8847 563738.3023 1044019.455 878959.4627 590660.7549 440046.3539 250437.3793 874695.7628 566935.177 840997.6258 708252.0668 754764.1092 567175.9569 603885.6425 1060649.349 920101.8502 471915.3584 294130.9089 475511.8747 907114.0312 755491.4703 755069.5828 840712.376 927353.7859 1077972.494 763106.7645 624303.5254 1109873.25 730597.1143 541287.0568 1159546.017 832752.9891 543234.5465 808260.3239 598325.2775 966617.7505 566523.2614 618048.5192 586855.3975 530411.1107 667095.9359 561217.5022 689788.4728 530712.9398 680006.5169 438944.1752 521655.4485 569730.8034 739874.1517 512281.1676 605766.2813 723938.1733 656513.2165 578271.0336 541097.0578 586246.8771 568823.446 624008.4285 692780.2089 520304.5108 296276.6259 1054231.97 1165143.507 656328.0797 717312.3212 563920.8524 441131.2493 708665.5918 717383.9995 646435.0477 750064.5346 592178.0619 625028.2932 661932.6639 588295.7775 772320.2015 885117.1647 364125.9167 722024.0871 718571.8722 655671.1796 427686.8265 839153.2669 567715.482 795363.8973 768548.8889 785439.9132 611111.0529 704405.9171 772982.5776 621697.8451 414875.4176 702447.7189 522157.9049 550136.1737 1291217.667 494034.1205 687245.0198 623677.633 1007458.131 263623.5016 765274.5743 597207.6302 672729.7411 339537.6839 832142.6152 620247.0081 742614.7457 432576.9244 1061405.95 554468.3903 1037740.899 864439.7537 622179.0361 776690.2126 546648.3789 620164.1274 603489.379 578033.1634 695959.4566 616797.0271 766425.6697 595389.5043 950628.6429 672650.0707 642297.009 840738.7529 928631.8309 771596.7293 893448.7133 176155.548 156340.6203 674621.0057 799271.9579 638994.8322 403635.913 856065.6656 764319.08 816738.2331 799997.939 637669.813 817285.4154 911976.5802 742671.1538 407492.7394 683736.4242 797235.8921 598912.3794 613888.7469 791532.5847 524670.2349 876177.4158 647906.1463 603867.7189 617057.7581 914495.942 517363.9613 885477.441 C15562 Benzylamine;Benzenemethanamine M+H Unique InChIKey=WGQKYBSKWIADBV-UHFFFAOYSA-N 108.0807 103.8 1 108.0808_24.1 1716883.034 839026.8376 1337240.917 1483913.156 2708484.384 2646311.84 1765031.758 2941516.392 6257428.387 2130563.236 1580476.211 951869.0834 2576783.097 1960404.285 1505619.014 1703117.226 2268198.262 1914772.47 2520742.617 2689134.007 742814.8522 407399.4552 3539387.776 4572933.888 2315814.14 4066665.268 1214482.156 1482996.683 523091.7733 382739.8859 2817474.081 3035524.828 2384337.422 5217328.057 222691.1634 679823.7767 4186614.11 1904141.063 2087528.907 1238594.23 1649475.093 3110981.07 2232485.676 3921412.776 1956116.29 2148235.041 1299597.444 1173973.146 1575288.564 470307.4587 682933.5698 1664070.174 2171317.294 1701407.974 2485801.1 1265135.938 1314016.9 1740673.419 0 3560173.032 1101015.023 2590233.34 1617268.601 1789845.382 1496933.105 1126854.503 2737917.624 1752034.185 1620964.199 2697588.834 2135651.33 2268399.585 2534623.03 2773555.206 1903798.914 4215064.702 1193897.478 3064767.644 1526277.273 4297579.919 4630513.334 6030728.704 2576368.983 2841902.199 2719273.888 0 3053223.725 2843698.912 3186755.677 4395735.773 1788615.912 1979005.051 1741971.381 2113747.93 1610379.183 2021524.484 2394095.325 793622.6375 943504.1718 1238696.098 1359040.157 1422074.524 3076130.129 3989742.671 2787361.169 1682955.337 3049819.272 2369293.833 1589119.485 4103344.129 1220543.801 3313760.225 2759583.503 2457277.581 385825.6913 1964794.938 2644470.136 1575959.062 1275450.481 2857063.98 1756448.666 1826069.449 4651214.419 5638310.605 1000757.565 1521116.853 1183315.414 2347283.518 5625230.999 249196.2933 1797584.106 2000283.191 305560.097 1818721.478 5501940.002 2673025.702 1820343.565 3375033.876 1788086.772 3101200.887 1701933.357 1665942.344 1479134.502 1241052.8 1574403.566 1834650.848 4284073.396 2850132.66 2299589.048 2434170.342 3790432.256 3580411.935 5238724.705 3365226.709 1672781.503 3581554.936 796924.2939 809436.505 3398052.234 1956756.896 779137.742 3453474.155 873648.8319 748557.8494 716196.821 1147975.838 774453.8705 2143332.568 3188999.816 3765619.897 898424.2259 872565.1699 1939581.728 794219.5162 993306.4263 821662.7227 1805880.788 789508.4073 798194.7271 1138857.124 1118309.86 793531.7702 1179775.094 2103021.117 2807299.799 2634580.702 2434054.097 3458906.57 2385491.64 3537419.053 3671800.444 C15562;C15562;C15562 N-Methylaniline;N-Methylbenzenamine;ortho-Toluidine;o-Toluidine;2-Aminotoluene;Benzylamine;Benzenemethanamine M+H;M+H;M+H Multiple InChIKey=WGQKYBSKWIADBV-UHFFFAOYSA-N;InChIKey=WGQKYBSKWIADBV-UHFFFAOYSA-N;InChIKey=WGQKYBSKWIADBV-UHFFFAOYSA-N 108.0808 24.1 1;1;1 108.5174_229.7 15306144.38 12722777.46 15996519.83 10760808.81 0 7688454.07 0 28317729.37 0 7976075.121 0 0 0 10690990.75 0 0 27378754.9 25429635.05 40003067.86 0 21458574.85 43217231.3 20805620.78 45310913.63 43941005.79 29891447.68 17101556.37 31521966.8 9744879.975 28156568.46 29201901.52 47481282.68 46533566.18 26667025.7 17454611.5 35124906.89 17887300.05 26809320.59 34088354.82 39395450.66 28353081.86 35235130.24 32031775.69 46765460.17 24991464.43 38976123.61 17232752.14 33857373.25 17325816.71 12745916.8 14619493.16 19184552.1 33990188.6 24234073.87 35820636.5 22094660.16 30501439.46 23288229.3 37169313.28 34748451.96 25122549.9 22419066.74 45846161.86 16019593.14 18538739.85 35353612.54 33335651.76 29608450.19 26545018.91 39149766.87 38618927.07 42750177.31 33023513.06 33553861.94 34763541.67 34833657.13 39147258.13 33058686.52 32745682.23 39060057.87 21498722.02 45549444.58 35656553.3 35980963.6 47504770.67 28377741.8 47653376.19 36315076.79 36725374.33 24518254.73 37339428.63 30385424.47 35616781.23 35253761.56 15352259.87 9405583.449 25156155.81 7096711.811 11319946.32 9843889.786 30569221.19 30662596.96 0 0 16887132.4 36889544.55 46864884.87 35096798.03 32432256.45 30422740.18 39118613.63 39765571.95 40563508.53 34238706.05 30250857.17 29808070.31 35493407.29 35270345.75 40612866.6 37839840.58 32430721.39 32525294.3 33520865.33 35644117.1 13976716.13 21144656.81 38837002.43 41633783.87 27361490.72 16497044.39 29865304.71 26692869.27 41958216.98 27544812.16 45229246.55 33988056.18 36833317.82 43810548.8 36192245.06 43126037.76 35206344.38 33384128.22 15375761.52 11787837.08 8779681.672 7987164.297 6989568.881 4711316.181 31025303.22 35127784.42 37752597.64 39039540.35 34674417.12 48776271.64 0 34814752.52 9734852.512 49356822.9 36474305.34 28204808.27 36964097.66 33108272.17 21709906.31 15790448.79 22322330.8 42450918.98 35995930.82 35149225.12 35649314.25 42910511.95 31057021.7 31309991.92 22898044.56 34405727.96 24461124.26 38622390.62 34247258.58 36880159.78 47446896.09 35366890.78 40875258.73 28409042.24 33010926.93 32640891.37 20913359.58 32804109.77 34755941.89 10881775.5 6358964.046 15172722.55 31189919.67 C06055 O-Phospho-4-hydroxy-L-threonine;4-(Phosphonooxy)-threonine;4-(Phosphonooxy)-L-threonine M+2H Unique InChIKey=FKHAKIJOKDGEII-GBXIJSLDSA-N 108.5174 229.7 4 108.5176_18.3 1360120.762 1444239.59 1494970.905 1322802.909 2244148.358 2201451.901 2204631.321 2439469.512 1635694.314 2391318.324 1257807.906 1763148.679 1939955.64 2084503.813 2108400.684 1844226.868 1572540.109 1962854.732 1973873.527 2684888.854 1962579.678 2022405.97 2942476.393 2013534.044 2805462.464 2915962.428 2285260.901 1392499.219 1811670.471 1795054.093 1622051.848 2046479.214 2445307.064 1832241.623 1760450.761 1909681.445 1819667.422 2147017.058 2753528.803 2095459.639 2451120.494 2017367.267 1451734.05 2313975.617 2521509.766 2487850.957 1716706.715 1568190.923 1586800.352 1333932.835 1511998.598 1691622.026 3386357.974 3181021.564 2274092.79 1849297.764 2331919.869 2130909.947 1415245.216 1996130.594 2068576.785 2691184.419 1918328.121 1845735.069 1617118.608 1542393.129 1397790.634 2039718.097 1660382.9 1990553.727 2067201.663 1675347.046 2182398.43 3011630.6 1943816.094 1846364.977 1815347.026 1768012.809 2088150.229 1686698.364 1985682.557 1824938.082 2021859.795 1701318.656 2329210.911 1636356.75 1994043.876 2131843.602 2188442.125 1923417.517 1852724.511 2053335.432 2804557.52 2451030.852 1848082.774 1799210.65 2086383.774 1955445.135 1758150.455 1867046.923 3037223.599 3301806.176 1888975.558 1465351.54 1525249.95 2834676.236 1853272.012 1946960.578 1706118.202 1608372.355 1644746.147 2298876.508 1922606.825 1768705.8 1352736.832 1526144.73 2179584.705 1891294.377 1750591.635 2176831.736 3040380.878 3187033.029 1786888.22 1698213.256 1828137.238 2202934.395 2292376.952 1518045.834 2002431.337 1743258.841 1871713.653 1658147.331 1493480.601 1658279.739 2117371.952 1800087.249 2300824.958 2028993.134 1795276.548 2245094.231 3235603.279 2841776.664 1803717.094 1760809.059 1671537.327 1628259.756 2014288.486 1832635.846 3211559.397 3054527.975 2074020.669 1882721.609 2039623.346 2171130.659 1994994.891 2191696.973 2086285.286 1973449.911 1768096.663 1994729.113 1948034.375 2124316.416 2064332.026 1548265.49 1678049.581 2069557.862 1616084.486 3649643.663 3371517.393 2170725.395 1301437.684 1848315.992 1783961.911 1824586.732 2002874.736 1625712.057 2100401.677 1519904.154 1403868.511 1789527.791 1931937.656 1721653.001 1761755.314 1849897.088 1749551.016 2478825.388 2038293.325 1891047.81 1709716.366 1773282.161 1818856.484 C06055 O-Phospho-4-hydroxy-L-threonine;4-(Phosphonooxy)-threonine;4-(Phosphonooxy)-L-threonine M+2H Unique InChIKey=FKHAKIJOKDGEII-GBXIJSLDSA-N 108.5176 18.3 4 108.5233_283.2 766681.6499 612054.0355 666670.4197 340087.0763 406944.8685 908148.5472 455770.326 331272.6755 948904.7566 634105.0975 423374.1402 301281.5991 627814.356 386377.4185 1062489.505 638336.0819 1110540.719 513679.4638 620680.2495 662179.4234 606905.8014 1343214.486 842234.7781 1115936.608 480325.0958 669387.6719 493931.8234 494975.3461 1044181.197 0 512633.3667 706839.6717 1080200.172 416750.6608 460406.1308 0 389147.7029 663702.9382 618307.1911 560179.1027 491159.3508 1651640.766 585706.8574 204657.4733 820429.5689 341540.5681 473548.8274 473616.7908 382845.1193 274274.0704 572571.7235 354482.1014 1349201.477 576562.2399 625829.6782 642219.4127 552242.8721 647250.8213 972004.995 505364.6236 1301259.315 889141.8457 1434875.333 1283717.753 652054.8014 661160.8709 710356.8658 647513.9715 671995.2779 1058472.866 420769.3663 427539.0349 440266.6946 336464.8443 558880.3703 402616.3665 585480.3734 472649.4537 553257.7668 710181.2338 726460.2309 1064281.619 772943.7541 454190.2391 402262.3242 920205.083 588661.5937 327862.6499 530799.8991 260226.2936 549616.5297 447923.8503 278640.856 627672.1267 641044.7625 357300.9445 536653.5033 370057.0059 698810.4548 551236.6342 503995.3502 431186.9563 948279.6695 455703.0537 543533.0947 386840.7838 1721576.821 973797.2343 835784.8957 356873.9932 589608.9751 879768.9515 613202.6587 738924.89 247732.4413 247513.3134 767934.2938 495989.4397 574223.0256 614244.1994 364827.0799 459537.3369 539801.909 563173.9146 445865.4304 880983.5359 519746.6951 393153.7809 765616.2373 984987.8768 349337.8507 681559.2767 529382.8591 647812.8483 1257731.646 547540.0573 514467.224 885256.4392 436997.9446 623411.5062 490061.146 357810.6148 855772.7137 613748.7481 629829.058 630297.5678 539792.7152 547610.4554 295278.533 445392.2353 760003.1166 589740.4395 595948.6226 665380.5375 862090.0446 394205.3717 227285.5333 725989.9688 263059.0159 577005.4913 641086.9724 854822.4445 0 1249168.638 943922.6237 1088396.255 406096.9483 1040011.549 203822.8538 1240460.42 498280.2199 184664.4339 270472.8533 0 768104.2508 648319.7631 573780.1344 688662.3594 1204470.892 1008863.368 256287.0716 547515.4862 626187.4085 1104621.793 541560.8064 467495.456 430682.7989 316047.2667 368997.3028 316017.7543 565457.4685 - - - - - 108.5233 283.2 4 108.5364_251.5 13394893.52 6633433.345 9193338.09 5144726.808 5861793.989 2495475.121 8834258.543 5537554.991 6101871.092 5281062.373 3159545.067 3204249.885 2739925.103 3092116.665 6614619.8 3384210.703 2146066.3 4528540.769 7358435.067 2197121.459 2285471.715 4878364.697 3680488.827 2645651.013 3484641.116 3565906.995 4562721.61 2922274.928 4112730.867 6272420.982 4566016.349 3403232.277 1999676.485 4535208.377 2557030.271 3373322.676 3307911.631 3876073.415 3579236.986 3398252.647 4706687.747 3708967.399 4046340.234 1633909.857 5043509.876 3685145.49 5639618.999 2859437.646 4633906.166 4458026.613 0 6968328.969 2216228.982 3776454.644 6464987.538 7748286.785 6659250.989 4092823.976 2962036.513 3704052.154 0 2515975.06 5085194.225 4377570.76 4635507.821 6782143.866 0 4795437.203 5417401.708 5271922.919 7974913.977 2743008.242 1766576.08 458012.3328 7245318.411 4764740.198 2767340.763 5484697.62 8562043.976 7534374.556 7140878.866 2609640.635 7027183.507 4163596.448 5178199.995 2141567.334 6562882.79 4403644.968 4959451.847 5822658.047 7039859.1 6568295.232 5056850.069 5651787.188 7492135.512 7606766.067 4981508.364 3267404.121 4147066.552 3387381.906 4244893.332 4858917.234 4659335.601 7082062.733 4688186.859 3617426.378 4746717.447 4378782.617 1496790.356 7051716.782 4227746.802 5395771.79 3405687.914 4462787.69 6056901.455 8050333.89 5586825.055 7117881.833 516818.0528 7132476.301 7418212.006 5398969.872 6693919.437 6638153.414 2831158.6 4804981.118 6789724.855 1021363.74 2902812.475 5575911.001 862880.8868 5141816.941 4572635.379 5053632.103 5411673.973 5492476.486 6673848.685 3970227.98 3089949.758 2771443.454 1392763.346 6392301.926 6501803.429 7467145.884 175555.2528 6393052.974 6965851.083 5370998.641 5056589.981 1774508.812 4318345.096 6739032.205 5587555.939 6552458.286 5303636.566 2979689.294 1040491.603 6421854.132 7451555.918 4861380.087 374599.2125 1256384.234 3223341.641 4971216.301 3015633.633 3032862.675 7816263.115 7336657.363 745721.5823 4200910.058 3387182.428 4124970.444 8488670.593 5824993.147 3702550.187 3260355.823 3184839.161 8365115.222 4893518.68 658633.6208 4574715.411 5654540.015 2694575.44 674855.3433 5093726.349 2665911.996 6586405.967 7946753.256 2885576.659 2492856.179 6157842.084 C10736 Robustine;Furo(23-b)quinolin-8-ol 4-methoxy- M+2H Unique NA 108.5364 251.5 4 109.0192_105.5 729596.0425 968580.5027 987675.8678 75469.04589 1205380.601 1345609.152 1343381.849 1229431.037 1054014.972 952710.2632 1128705.049 906916.6443 875165.4299 1220227.027 865758.7195 648292.1412 898662.2891 531594.9163 982584.7686 1107931.862 1045353.238 1052401.561 464209.9631 560226.0985 1187769.257 655240.4561 657052.1879 575093.7127 796697.6389 597086.21 671641.813 536055.7373 1008572.229 547727.3244 852655.0931 556284.812 872836.1412 601660.3173 1365324.624 711826.7759 469078.1624 896872.8755 922007.4407 822600.0643 621442.1798 839995.0062 505287.6552 0 870206.8276 444377.6213 268774.2058 381251.5402 1364312.759 1617610.259 462647.0116 1458264.327 1150145.62 553131.8414 1167437.592 840037.6028 1792858.513 1101282.787 1244564.749 453320.6855 892510.5711 1356915.778 1492368.54 1304865.18 1022131.265 490549.5111 1169609.698 988162.627 1158099.678 816631.1143 898062.2177 526430.4025 1048654.834 1032912.422 579795.3307 240192.6695 901258.673 677100.6556 541258.5482 734044.7214 835600.3991 398159.9601 662585.956 640284.93 694116.8408 464164.1256 890655.0974 786024.9246 285385.692 485645.6145 323389.4422 126332.0585 381800.5055 555141.1556 685164.9571 939202.2547 925374.0739 1155743.334 1078589.594 1037658.269 1563533.537 1046051.979 716570.3526 658016.5787 427114.4564 761257.044 386467.6565 638663.4583 836397.3974 940466.5585 636888.9096 559605.7989 440221.1472 427024.4398 436923.5536 572690.7772 1362068.658 1209338.504 871110.3382 855292.7448 981232.7774 900675.5949 1423143.35 695658.9044 0 1220060.433 756780.6398 951340.9277 776024.745 1307488.733 434353.1042 522927.42 501768.9915 1053797.932 1160168.171 831867.6165 427914.6544 495171.9948 809070.3428 714147.5938 323773.5705 591470.886 937269.4024 440225.819 990398.7409 1259121.52 1149511.519 1481825.77 793196.5264 998228.5293 470532.7729 1161720.078 872087.1081 853264.2608 604447.6841 751699.469 523790.3469 787031.4526 679031.8235 282518.9385 630565.8752 679344.2018 819839.779 1174590.926 1383571.641 704099.1097 183636.1434 405512.3367 1051746.875 1310966.158 413709.629 825688.1738 863659.9303 695327.8858 715675.0924 1087467.865 428562.261 900524.0925 641455.7202 532641.327 1190723.957 564510.1726 491438.6637 661271.6099 735571.1292 411995.2623 799969.1546 C06722;C13085 12-Dihydroxydibenzothiophene;Sodium glucuronate M+2H;M+2H Multiple NA;NA 109.0192 105.5 4;4 109.0192_281.9 699702.1513 560143.7287 901400.524 455056.9378 1962891.15 1279656.587 1651374.337 1421923.341 1816571.718 1098184.436 2066156.17 1279688.919 1836594.883 1163446.99 1482337.61 1663073.377 930845.5905 1274010.879 1721378.513 1168769.076 1003458.383 803530.7145 1870588.485 1235077.132 1120969.417 1307218.844 1598999.25 1041967.584 1223443.36 1567243.202 2391802.058 843130.1378 1190474.41 1725285.546 1327761.436 1179314.741 1329563.264 898593.6852 972237.1724 2078772.29 1006217.479 1512577.378 603030.1359 1071990.697 1458686.918 1874917.344 451932.8225 563117.9687 486640.1452 393662.7857 310041.7085 398201.4028 1223346.665 1464286.462 1471444.905 810666.8724 1314304.95 1147991.201 1524960.985 1092912.229 1203514.477 2557208.832 1150697.147 2028502.177 1433069.401 1207431.33 1588309.159 1517194.805 1617830.885 2197401.825 1479297.205 1464519.053 1563600.07 1570242.768 1356677.882 1286913.728 1539655.301 1460685.058 953070.7567 504034.3999 877295.7818 1848324.002 1129709.835 1561717.162 1838851.722 1031920.626 1287215.15 1744273.765 1360492.63 1086657.726 1772290.991 1567129.381 1136055.679 1330352.728 574972.9242 226602.6589 888752.422 271048.5816 689659.8624 99018.27846 1414347.851 1112591.82 1083321.15 1347822.635 1133322.787 1626025.089 2003129.086 1403892.182 1727498.366 679726.9942 1182235.015 1084607.017 2101766.406 1383662.624 868966.7621 1157991.786 692028.1233 1387198.501 1678926.002 1831592.32 1563538.187 1602325.71 1299426.877 1776583.092 1428184.011 1711252.36 939010.0573 1336495.575 569980.9757 1260277.586 809238.8096 1624598.211 1267092.304 1850759.849 2270799.547 1550596.007 1692927.816 1807043.797 1367774.963 2009199.733 1713260.394 1921978.119 774434.4964 288149.8926 245633.1161 530687.2698 137719.2506 0 902295.0648 1140196.787 1607306.383 1965646.917 1175301.24 1600687.392 1528669.219 1558462.235 1546922.447 1368103.908 1217691.117 1691306.365 1485960.105 1600522.295 1109298.34 1446340.608 1031380.878 1773849.943 1677023.021 1434112.476 1382979.637 666410.3971 969349.75 863157.6363 1025054.679 1171703.864 1501181.895 1771465.67 1707009.846 1705392.5 1792206.309 1655284.245 1421277.98 1650052.522 2335481.525 1417182.291 1260484.48 1465817.518 1667334.057 493031.7472 257675.4275 399411.3716 1636316.227 C06722;C13085 12-Dihydroxydibenzothiophene;Sodium glucuronate M+2H;M+2H Multiple NA;NA 109.0192 281.9 4;4 109.0193_18.8 398849.4846 55390.09882 105409.6904 63783.30278 119118.4005 118316.1508 78409.36993 87448.5753 119405.5123 218048.527 90435.67531 69728.1789 78229.9251 128317.3556 81918.61065 83768.64315 91064.60758 174118.2428 152424.2374 99185.58059 71026.74677 60363.34681 113854.9771 60455.25758 75082.63774 102916.2825 57579.32582 107390.5863 47883.17729 59245.97445 96394.55688 97342.11315 50122.29871 76267.41133 144346.5938 77790.50408 59688.02148 88171.16901 70347.92009 79163.47591 183328.1396 74650.00062 67571.3395 224842.0459 88704.68915 138818.3798 56102.62612 101490.3526 32996.69629 90602.80831 80881.60971 73745.63357 77558.22569 88556.08757 73949.84999 145125.6924 145120.3074 104941.452 115721.4278 69095.8784 92973.04431 318895.2241 178406.7551 187928.2939 53573.35944 49501.45803 51817.01539 90865.01722 107836.1058 74237.32705 68952.5541 70713.04047 127001.3817 89856.77632 91881.54276 86775.71807 50858.06812 111016.1655 88267.36781 76658.92783 38767.04775 53255.2292 108286.3761 64925.80399 188480.051 87076.45056 82844.65557 147033.2312 65232.74997 76283.21933 176145.8764 51741.62515 151591.441 109525.3442 99102.85072 63446.16698 109462.381 115115.9912 74249.70234 86192.62526 117856.2473 120946.9839 86209.00087 74466.41332 86714.0927 95050.97895 89667.86972 78676.85882 96604.32241 86884.22889 85430.62777 82116.37468 81140.43093 77045.04003 114640.2478 409022.2282 94003.36532 83051.69842 84106.11749 90167.00678 109183.98 107030.2685 93719.66322 92291.36986 83077.21885 89614.91483 96339.54796 78326.37826 78448.87632 80477.11244 78829.76873 96985.42749 79543.91541 110279.6571 103524.3995 122104.5481 70681.09564 100257.3592 109768.8232 206321.7522 91076.17208 95411.66768 85193.28778 103216.453 92939.58876 57252.71876 75737.82696 85183.29284 156743.3071 144888.9222 63901.40976 119570.4888 118377.8012 81048.84916 79164.09303 123129.9641 83956.52849 149437.2439 174922.3438 79943.5221 64512.31362 69182.07265 78062.48343 38998.09355 54995.59628 98803.47496 90037.68609 176635.4769 146564.261 89196.91881 112344.9707 116635.548 98254.52889 49661.03011 68442.91615 55182.70882 330307.5376 98486.87063 97720.4527 94989.35309 96469.52481 75999.90843 56986.30024 68168.44312 73932.99638 69109.58203 110424.279 139418.0489 60117.02763 72337.58316 111740.2626 C06722;C13085 12-Dihydroxydibenzothiophene;Sodium glucuronate M+2H;M+2H Multiple NA;NA 109.0193 18.8 4;4 109.0224_279.1 70606739.19 40006028.95 30267667.61 0 39569387.67 14824428.03 17394652.22 28281891.49 30323960.31 0 13963802.59 8486667.356 24520384.33 0 34390505.39 31450535.58 43057747.43 6146826.473 3334006.944 50288729.63 15821104.14 471183.5995 6479816.361 65838145.27 43818764.84 0 19800861.58 758461.1783 17909782.68 13928739.53 23388342.96 20594225.75 36899715.62 936952.2337 0 0 16182207.44 31297206.04 4680456.879 3922526.339 0 82793140.75 28868041.09 0 21964616.78 0 0 0 0 5709958.454 5711662.785 34919325.01 33659879.51 14369986.51 4159557.173 5496037.773 30884565.72 23117321.65 17068241.28 5171388.643 6044505.341 20200270.22 34401224.74 78190051.29 6092675.598 10144601.94 30902378.39 11492189.48 4441484.748 82434542.02 7970951.49 42945035.65 5616565.286 5965022.716 4907512.999 4940456.426 25581943.95 5739834.533 4070613.061 11430618.78 9650618.018 28465382.03 23536971.82 4060093.984 44618114.39 52966361.98 8728875.355 4592517.51 4790584.807 15110471.17 3399595.513 3449757.396 7478212.078 4530629.237 4149773.811 5258095.33 0 5989663.787 8369953.4 3010490.284 4762525.244 5868200.486 70305122.28 3450338.765 9744294.962 42077508.83 65392923.66 64844238.78 29275310.4 7030538.486 6169961.659 9721585.901 43354787.04 10624282.55 2022317.622 2615245.878 10307471.09 3323141.529 17252661.32 8534549.672 5655854.228 3411279.089 16184864.13 18889350.97 8582167.939 49587362.38 13910278.02 45854532.79 16369515.58 3536156.331 4716329.452 10795915 18156813.95 6324350.571 25627181.46 3305245.528 32387295.99 29017075.44 4403404.05 38103056.41 13006572.43 18097448.1 7731308.36 4869735.459 6273978.101 18105691.6 5818361.435 4135460.135 10360714.62 5854085.298 75146159.26 6537493.376 7146870.193 43539242.41 18200951.53 5623661.774 54597429.17 26822415.81 19444951.85 24834966.6 12159836.24 9734314.699 3071866.117 31158024.18 5150011.479 10398824.95 7143539.059 6930598.901 6763219.619 20908832.72 30072242.53 5644222.623 7916747.246 5272742.13 20353190.45 11615769.35 43125129.13 5967254.833 4476650.201 7523745.342 42823136.46 5008341.046 60454571.81 4238191.272 35765791.55 20839164.67 13311786.03 8662802.882 6189714.786 5164859.179 5116261.503 C07833;C19468 Ethchlorvynol;Nithiazide M+H-2H2O;M+2H Multiple InChIKey=ZEHYJZXQEQOSON-AATRIKPKSA-N;NA 109.0224 279.1 4;4 109.0284_83.5 0 0 0 198256.966 202115.4505 287861.3997 115263.115 207846.0678 975675.66 209887.8901 147209.1378 884464.8481 491453.63 223029.8838 130822.114 208523.3133 293004.0286 115105.528 111850.6645 146375.0617 1522794.29 394446.6448 275688.3765 193895.2119 193316.8048 149297.858 244849.2443 383791.751 405485.7984 653274.4815 471551.7873 208358.9187 319921.3894 634815.3786 160331.7168 2286593.691 968763.0147 198151.3197 144169.3489 155598.8139 72341.47752 530787.3282 0 137156.8565 142476.487 309487.3695 0 0 0 111881.6071 0 327471.7828 168615.1467 288973.9447 421156.85 193156.8458 232016.7785 414817.6406 236014.4658 625548.1532 313774.526 393233.3309 416549.4267 296178.3659 304776.6638 233699.8539 396540.2113 351693.2854 365488.3043 320802.8392 300706.7619 312561.8669 178139.63 329256.708 446174.0749 232919.8007 505778.3124 252872.1302 289310.8323 267538.833 172488.1618 1420175.034 240299.3081 468933.2332 2923796.33 837887.4829 307710.5494 146044.3593 185868.6285 805399.4605 211012.5694 267353.5277 286819.7717 235940.5481 90195.9586 454951.5465 70877.20946 0 0 0 0 0 346942.086 332951.7617 469389.0692 0 522653.7365 0 0 2727512.987 0 317779.054 1152821.562 0 735777.098 340700.5463 0 0 668385.1605 213699.6224 230429.4244 0 254226.6423 210698.5752 516312.2179 109361.982 89223.37572 423599.0146 1942920.615 2112286.266 256634.5374 321903.1135 662501.8085 142650.7538 668051.8975 1360432.361 189015.757 1382826.794 1101299.664 382197.9495 27885.90259 106879.0327 0 0 0 88938.60906 84104.14066 80784.49841 632408.7114 200962.1876 178731.3574 241416.7136 452237.5932 207302.0436 196225.142 275726.4461 259042.4203 199518.2045 225910.6569 559127.4919 252892.2023 283514.1908 365360.6926 4049681.909 0 472915.7348 208445.7303 227463.1286 170166.6175 391592.6904 183005.1568 242594.0318 229922.3479 1029377.128 1014308.932 349623.2298 454346.6114 184397.4993 1058147.434 359921.6173 313760.3747 399373.7088 405520.0212 295823.5228 382897.3302 196842.659 126678.3167 80670.69388 81517.4473 0 124125.7972 C00472;C02351 p-Benzoquinone;Quinone;Chinone;25-Cyclohexadiene-14-dione;14-Benzoquinone;o-Benzoquinone;12-Benzoquinone M+H;M+H Multiple InChIKey=AZQWKYJCGOJGHM-UHFFFAOYSA-N;InChIKey=WOAHJDHKFWSLKE-UHFFFAOYSA-N 109.0284 83.5 3;3 109.0341_258.9 818170.0303 1856431.239 1095592.303 1176408.746 1574079.199 1853098.772 1431408.651 787678.7194 2311784.99 877298.5581 599472.7132 658168.1456 743694.0488 729384.6314 824658.9418 776619.0497 898219.9919 1202717.552 887462.2356 1254659.76 1159026.44 695896.4672 760708.4326 1032706.289 1029025.674 963615.7309 608658.2356 1473419.186 985071.0836 1427700.463 963137.5155 979737.4646 846649.8846 1698749.13 935713.5229 749413.4151 880150.5821 1019927.049 1437859.963 993910.4081 743208.8705 964741.222 1020902.976 1227257.492 1000608.765 1030392.64 1855661.694 1182158.192 1215677.829 1579803.719 1101206.899 1112686.396 1412380.469 1083241.122 826084.2029 499527.9892 1074092.688 1123238.208 1821800.038 1772710.622 1907435.383 708886.2685 1219573.526 1291139.919 804872.717 911994.5338 378002.9701 911848.7436 1533799.998 1460275.117 1300847.017 1023057.032 562379.3681 572413.6056 1006420.751 1127988.835 615260.1198 1762401.398 1138717.255 1539159.862 1840128.513 1136866.233 633564.0988 1055163.273 1179391.14 926955.2157 902944.874 1209665.719 940000.8702 1311134.511 530943.2086 562171.1528 711182.1678 845627.5962 857559.0817 955094.6992 1207143.43 1094303.634 688264.0381 531537.5071 724769.8597 961146.0006 696704.5902 601609.3847 650983.3823 736995.9671 830005.7113 580250.8301 754191.4831 1151379.3 919927.4717 1272992.314 951430.7721 862493.5589 1474154.339 1573533.05 1188511.738 1378357.778 876201.8481 1000017.321 514246.4377 1002358.222 1150486.207 466558.0277 926093.9786 795038.8359 1531771.16 1314707.216 1332287.154 2065938.431 1882109.419 2099601.302 524554.5389 1907563.21 936602.6473 2013791.493 2105231.385 1027662.219 1663883.066 969632.595 1511469.684 608271.6341 1158923.605 900199.317 878322.3141 1063961.708 1077888.855 1258063.734 1187811.922 776613.2656 968427.0582 468455.249 956792.4782 1270329.361 1026382.519 1055652.138 970765.7128 1823844.424 707038.5877 870409.1884 908724.5987 734799.1304 1598456.344 568287.4767 1276129.713 468999.6351 1400089.828 1568415.84 1109680.297 851112.2354 823213.0357 1662924.349 1365702.901 1349260.233 696203.2548 979538.9171 955539.4447 1163617.463 938657.1712 549701.5346 997368.5486 623587.7745 774878.4779 1490685.611 2313328.725 1826370.187 761327.5168 1528510.601 1312557.498 638366.7557 1433733.838 - - - - - 109.0341 258.9 4 109.0522_30.6 0 0 0 0 0 0 0 0 0 2262627.041 1762857.961 1795175.362 2251653.99 0 0 0 0 0 433689.7716 1652931.838 0 0 501986.0933 0 0 0 2465100.909 3173235.438 0 0 7549365.463 0 0 938544.5198 0 0 0 2087352.72 2514190.581 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1084053.763 1747111.859 0 0 3634085.2 0 0 0 0 0 0 0 3223905.148 2410977.252 0 0 0 0 0 0 0 0 0 2990866.746 0 0 10021869.48 0 1348089.834 0 0 0 2115417.458 0 2576842.384 1760762.224 0 0 0 0 0 0 0 0 0 378451.9886 0 1222576.281 3053558.111 0 0 0 0 0 4926312.275 4027706.064 0 0 3487386.731 0 4643074.91 0 0 0 0 2014849.567 0 0 0 1171200.577 0 0 0 0 0 721302.9903 948771.2756 2454357.665 0 0 4077965.793 1872320.651 2416633.161 0 0 0 0 0 0 0 0 0 0 0 0 1503828.592 0 0 2230999.638 0 3997860.403 0 0 0 0 0 569500.0507 0 0 0 0 0 0 0 1834106.808 0 0 0 0 0 3552227.321 0 0 2354289.597 2277964.261 0 0 0 7704853.939 0 0 0 0 0 0 0 C04051 5-Amino-4-imidazolecarboxyamide M+H-H2O Unique InChIKey=DVNYTAVYBRSTGK-UHFFFAOYSA-N 109.0522 30.6 4 109.064_38.4 6844378.344 3242927.161 4542472.214 4705912.579 15273139.72 15207268.59 6066554.319 6453321 7561702.776 8205061.588 7896943.055 6652878.2 7760016.649 9394271.345 6857435.444 8439327.299 8076305.036 7115444.301 6796366.002 7440089.69 8909793.607 9594865.627 10320752.29 8010809.98 13739955.08 13819403.76 7271214.893 7833634.962 7954556.49 7120743.018 7546217.585 7727987.032 7992810.89 8129369.874 7514172.691 7188529.941 9581620.869 7773607.694 6233514.601 7909271.167 6694277.202 9152994.317 9089144.894 8507563.632 12523639.61 12704310.62 4357176.738 4033095.086 3176361.668 5997959.194 15923464.06 15550816.47 11793744.56 11262178.21 7198789.708 6488880.804 7178633.208 6740162.412 7030676.166 7816719.795 6443222.01 7215306.052 8210796.046 6334229.513 6594003.691 5965046.036 5881759.853 7631461.175 5580724.344 6331985.569 6883622.523 6169937.259 11325538.75 9777089.629 6579768.874 6904275.795 6585240.695 6253365.297 6624506.467 5862595.48 6283196.104 5905207.245 7937159.77 6210337.295 7414896.131 6161081.861 5985564.801 6375395.615 7890058.138 8348086.653 7735185.307 8066824.188 11595656.1 11394223.9 13791250.1 14541193.95 5563022.589 2844957.879 8189926.358 8166856.807 12218484.68 12298429.23 5321184.367 5085104.202 6488466.662 5577521.814 6196128.727 5145811.362 5987581.518 6868335.311 4594565.748 6811342.265 6788825.249 7838411.112 7036386.284 7229493.777 5185310.34 7181660.953 7748579.695 6415964.9 11271618.59 11760108.08 8863106.483 8234761.477 7519934.765 8669247.542 6006266.366 8074815.79 8159947.155 7126405.832 8241672.747 8504823.895 8462182.744 8461770.364 9837992.842 5617598.663 7314327.582 11127015.05 9927060.412 14254216.22 13774159.76 14123434.14 7865062.707 7499927.067 3005569.304 2391351.628 2384629.083 2588776.513 9559783.126 9391409.638 8510892.267 7049323.306 6390391.732 6772155.005 9686325.672 9627392.755 7879009.661 9328324.661 6932200.239 6731975.138 10755477.8 9741823.232 9319546.596 8447933.738 6291319.972 9988262.516 8150131.58 8586063.252 9276236.395 9033109.397 11119246.71 11008720.23 8291841.722 8214656.242 12040859.02 8790780.668 11441894.15 8227110.012 7001940.677 10681065.02 10035933.76 9443976.19 6759262.524 7026740.591 7427114.055 10199117.05 10757327.72 2690869.534 2515872.922 2431899.741 6147256.047 C00556;C01403;C01467;C01468;C01542;C03485 Benzyl alcohol;alpha-Hydroxytoluene;Benzenemethanol;Phenylmethanol;Phenylcarbinol;Hydroxymethylbenzene;Anisole;Methoxybenzene;Methyl phenyl ether;Phenol methyl ether;3-Cresol;m-Cresol;3-Hydroxytoluene;4-Cresol;p-Cresol;4-Hydroxytoluene;4-Methylphenol;o-Cresol;2-Hydroxytoluene;o-Methylphenol;Aromatic primary alcohol;Aromatic alcohol M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=WVDDGKGOMKODPV-UHFFFAOYSA-N;InChIKey=RDOXTESZEPMUJZ-UHFFFAOYSA-N;InChIKey=RLSSMJSEOOYNOY-UHFFFAOYSA-N;InChIKey=IWDCLRJOBJJRNH-UHFFFAOYSA-N;InChIKey=QWVGKYWNOKOFNN-UHFFFAOYSA-N;NA 109.064 38.4 3;3;3;3;3;3 109.076_11.4 435732.029 640509.2209 655775.8437 584313.1149 753121.0534 601895.7361 605355.758 643963.4528 581831.0034 697977.3292 624843.0884 3024554.537 618935.2957 594793.2077 644093.6279 592475.8116 546548.3637 517008.2024 594637.8761 584235.8484 622105.2188 533636.8718 805502.5502 595951.0073 869595.2128 754757.2265 714820.6278 610243.7128 585319.3763 488196.7819 612761.7621 636815.403 700786.6753 665142.8596 548457.0659 702243.9574 696269.0806 369481.4947 380519.823 350020.1195 327819.2775 348334.6317 328403.8674 319570.5294 329862.3475 263053.7774 346472.8484 180548.7273 344487.878 786224.779 407740.5405 409113.8318 270111.4054 636294.7344 439565.3851 393436.2581 410152.7503 579840.1466 325823.4995 404533.5688 491510.5941 523124.9341 383970.7154 1439401.646 565031.0829 717723.4623 623882.1285 358295.9676 596101.2617 464713.5136 659773.8628 192039.2936 1222789.645 1445541.361 408779.459 604628.1262 532504.5567 454555.5972 297163.3825 498483.7348 561668.7388 812030.9131 542487.0527 515672.0722 558743.8718 430836.6081 513564.8791 639489.534 833426.4766 660579.3648 450386.3191 579336.0813 1030616.931 1014199.011 1272573.961 884376.4432 778001.4993 1144440.766 585491.4451 919736.8092 1085498.044 1384573.05 436157.3529 493369.6828 277905.1176 578845.5365 426336.8393 623301.2291 517817.5081 394301.8063 319575.1399 875064.3793 581372.7353 531458.63 531116.3394 408735.5274 248190.0152 589368.8681 605761.6417 578287.9115 1523669.988 867497.5126 632907.8111 284142.1012 454784.1337 504476.5918 515782.0013 377827.6685 369992.8612 621883.6691 413309.4556 619448.3556 465029.7049 620057.8854 689699.2919 370076.3296 664026.0944 479891.9906 352741.5555 384961.7621 1193222.787 1255666.972 648489.0473 651511.7959 0 917461.3571 791069.3121 764045.659 1345785.806 1288874.171 510764.7918 807635.4925 608416.08 651805.4733 634769.2412 685220.0224 553511.9906 560699.1449 503109.5508 720369.3612 606225.3873 584520.0791 614863.964 669880.85 731551.5625 782862.2712 620615.8097 1059577.341 1666197.61 480368.6353 213088.7934 257443.0505 253833.163 272905.6311 283262.8837 315486.9756 303241.2626 216948.2485 217511.839 274821.2099 304668.7107 232917.8247 250160.3923 207280.7458 255866.6478 366309.1606 242896.5992 671665.9463 282581.7802 1244773.019 976640.3236 C02304;C02454;C14402;C17926;C19499 Phenylhydrazine;Hydrazinobenzene;Phenyldiazane;Phenylenediamine;m-Phenylenediamine;Diaminobenzene;m-Diaminobenzene;Benzenediamine;13-Benzenediamine;meta-Phenylenediamine;12-Diaminobenzene;o-Phenylenediamine;2-Phenylene diamine;2-Pyridinemethanamine;para-Phenylenediamine;14-Benzenediamine M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA 109.076 11.4 3;3;3;3;3 109.076_206.2 2037597.539 1705993.579 2098937.309 2398912.241 1881750.205 2164997.964 2514955.161 3439452.315 3745007.789 1888107.359 2498023.915 2097283.468 5125543.753 1439380.31 1595865.655 3826195.063 3281668.84 2423128.888 3559023.428 5018181.299 296401.3237 1436476.806 1529233.878 3593139.877 4918684.154 5407085.803 2343071.951 912447.152 4459826.588 3618143.905 2425159.98 3816669.395 4369768.096 4238272.041 3494059.664 1460323.572 6571130.211 4094444.883 2007372.079 1219941.319 2203905.307 1432794.992 969550.9927 1547903.712 945603.0414 1456780.073 1101391.137 1734410.443 1610948.34 1167167.062 3072161.687 2475630.767 3044038.853 1676722.535 2560952.276 2259581.503 2698193.187 2392436.02 2526535.563 1943752.911 2483161.893 2488986.102 2891267.701 3048916.783 2871085.536 1787440.94 4325652.291 2259322.07 3385300.922 2199980.025 3442788.674 4488373.562 3730730.739 3836840.528 0 2695711.544 545478.076 4565246.048 3705991.676 3408792.435 2922498.055 2617909.388 2446689.058 1940567.183 2161018.188 3840068.093 3707352.754 3552740.762 3589219.905 1605465.912 3534798.677 3265177.966 5123813.76 2891650.333 3212822.531 3002956.772 4183857.216 3876616.23 2004263.768 3507839.931 3559821.294 3226862.049 1712956.959 2292606.353 2311747.407 3097164.148 2767471.336 1986462.182 2499760.885 1888453.622 4462984.791 3644583.405 1956030.241 1670466.932 2746274.04 1408077.803 3631381.289 1499511.532 1591786.574 3113855.208 2972291.444 4027354.739 4628292.802 1873661.269 1218906.928 5166548.99 3863031.531 3999169.063 1059197.235 3553332.761 2308931.412 1273864.19 1759859.987 4990400.191 2018120.05 5765690.38 3635589.207 2289617.086 4032090.931 841952.7005 1387418.933 3784331.036 4112637.34 2680352.805 3834432.813 4309768.091 4418834.317 2694596.298 4204253.234 4078851.901 4560987.805 4331765.977 5756735.623 2965793.914 2363655.116 3940472.385 4199243.686 5489091.695 5376501.593 4287724.161 2595294.764 2176060.266 3596841.541 2254178.135 2123243.211 1607070.011 4052737.527 4809863.238 4250287.54 1959158.088 1159291.725 1298842.553 1347234.06 1037244.997 1304348.65 1270092.395 1360461.015 1192701.958 1162712.249 1562152.691 1008576.326 1680459.236 1389584.827 1023917.01 1299255.295 1086920.442 1324439.509 1715608.55 1601083.928 1560137.013 1085052.172 C02304;C02454;C14402;C17926;C19499 Phenylhydrazine;Hydrazinobenzene;Phenyldiazane;Phenylenediamine;m-Phenylenediamine;Diaminobenzene;m-Diaminobenzene;Benzenediamine;13-Benzenediamine;meta-Phenylenediamine;12-Diaminobenzene;o-Phenylenediamine;2-Phenylene diamine;2-Pyridinemethanamine;para-Phenylenediamine;14-Benzenediamine M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA 109.076 206.2 3;3;3;3;3 109.076_260 2512572.025 2020843.86 2742439.008 3588112.37 2691992.554 3761941.152 3618719.897 4025364.571 4119296.632 3298011.178 2436865.785 4503307.496 3083173.132 3053045.825 3846310.052 3895341.92 4175627.018 3535224.149 4563797.614 0 3376055.036 4698049.997 2950367.785 2547080.398 4624418.946 3629929.606 4689979.924 1946270.366 0 4611364.167 4661656.169 5114505.947 5524168.255 4665007.93 2965588.583 4547409.212 6327419.891 2781217.356 1468135.863 1269722.494 1909979.696 1868727.841 1524114.409 1023476.46 1684953.452 1544007.75 1379095.271 1340846.596 1494038.256 1474677.058 3124499.588 2873535.136 3396462.223 2952628.669 1800258.337 2607751.62 1344056.522 2435450.588 2766713.932 3319227.838 2433025.839 1846720.186 2043308.385 3345515.252 3196474.807 3139448.528 4618261.969 139171.0894 2406394.495 408647.2456 4995819.605 1753583.236 4190047.978 4397923.342 2786184.071 3053945.787 3139059.301 3319312.017 1811194.758 1835659.501 3941897.501 875866.4531 1895272.473 1906225.729 3718964.165 3688494.271 2707720.676 3921862.161 3791664.123 2941733.135 1366274.896 2873315.47 3887522.05 2950076.851 3516598.098 3976100.922 1342859.18 4047726.458 3306305.229 3538675.716 3811518.687 2967860.269 2022577.602 2290539.959 2164111.648 3325194.576 2854004.231 3237944.841 3807227.767 3479422.252 3524242.062 3613459.153 1311403.053 3467985.952 3618358.91 1729086.8 3214733.465 895609.0617 1936919.186 1968546.945 3841208.149 4475594.816 3948111.099 1227061.107 3650873.433 3740668.595 862403.6571 3522073.185 2601566.035 2225590.736 4526418.221 0 3904821.587 3261159.293 4331791.73 2209057.943 2788123.292 2014724.418 5168223.749 1919420.149 3017771.615 4023841.293 5507205.074 0 5118750.657 5877911.577 2283070.827 3154969.124 4875744.524 4747658.758 3259730.181 3334041.769 5077357.971 4143427.483 2858596.988 3799359.247 5181209.505 5507206.464 5880775.264 5204539.307 3335314.217 2231290.535 3498957.238 3013024.265 2780463.981 2511039.704 3313728.09 5242017.796 5411405.168 1802922.265 1546662.803 1408440.228 1419782.264 1158666.245 1123308.956 1346431.802 1404643.253 1537939.674 1528141.687 1351827.485 1093010.565 1255135 1682184.311 1253551.569 1486991.499 1340216.225 1060424.958 1768523.386 1634141.581 1387668.224 931733.5234 C02304;C02454;C14402;C17926;C19499 Phenylhydrazine;Hydrazinobenzene;Phenyldiazane;Phenylenediamine;m-Phenylenediamine;Diaminobenzene;m-Diaminobenzene;Benzenediamine;13-Benzenediamine;meta-Phenylenediamine;12-Diaminobenzene;o-Phenylenediamine;2-Phenylene diamine;2-Pyridinemethanamine;para-Phenylenediamine;14-Benzenediamine M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA 109.076 260 3;3;3;3;3 109.1012_150 3289661.305 3949108.709 6041282.409 5170170.209 0 5484817.356 5898338.489 4653392.716 5241353.878 5157250.841 5378165.712 4421088.402 4735692.451 5480201.165 2975544.735 5270171.829 4154452.342 4277997.746 3723723.247 2825627.743 3799738.977 5398966.88 3916024.663 4494531.255 4479621.025 2563265.741 4711950.49 3924556.602 5108502.535 3493482.974 3845992.893 2940947.32 3606771.498 4693890.422 5140313.856 3948964.88 4714954.729 2801938.107 4295999.423 4383076.114 3814189.155 3735387.836 3225546.256 3367797.823 4108008.466 0 3645951.737 3540287.688 1860753.44 6264503.66 7001830.353 3976850.785 3707174.017 3998517.702 5705201.649 3570516.398 4340124.207 4484202.503 4193682.104 5030376.927 3015071.387 4948358.282 4778332.448 6405227.167 5081903.306 4301825.915 3149444.079 3498353.232 2200453.956 3247412.798 2029302.457 3465680.632 1904030.904 3187383.023 3096193.122 4041495.987 4298999.046 5525877.472 3753887.474 2563453.046 3613965.341 3141425.95 3390431.164 3192661.345 3322843.108 3087827.915 3420132.28 2694985.431 3295673.787 3078017.429 3363614.18 2429780.352 2198967.191 2492266.546 6152016.561 2367944.781 3319714.737 5078211.591 3014520.092 2779657.5 1862970.185 4859909.328 4741166.231 5207176.432 4513099.344 5033788.895 4939557.604 2993190.433 4559847.265 5164196.329 4122593.149 3201523.334 3239451.062 3249436.934 3569116.934 3322776.58 2934208.308 1475497.302 3729847.114 3880255.069 4146430.833 2148426.117 3589807.616 3914454.606 2311204.609 3990734.159 3269260.079 3833137.301 3677173.619 3100922.087 2995984.099 3400826.588 3053915.178 4088837.995 3251182.858 3878169.49 3920802.862 4139275.424 4075859.38 2946300.045 2816388.885 3232726.354 0 5912650.614 2235048.181 3215144.716 2634518.817 4131959.319 4181481.471 3821080.148 3570630.319 4188414.479 4387212.338 4444997.215 3877378.385 2942000.396 2033540.144 3372481.833 3626470.691 3542890.026 2698441.247 2575417.128 6713777.352 6957273.009 5185303.753 1441416.786 3218041.084 3153240.607 5797325.634 4154745.176 2516267.433 3237054.592 4111621.772 6514482.914 2030459.753 4191512.678 2406118.753 3240511.547 2843490.354 3500093.889 3103884.67 3046644.894 4769337.19 2918637.433 4308925.247 2172451.439 3061911.346 2826396.056 1894482.249 4093668.011 5569367.948 C19310 4-Vinylcyclohexene;4-Vinyl-1-cyclohexene M+H Multiple NA 109.1012 150 3 109.1012_27.1 10858064.79 12822073.62 6562991.659 6809672.021 5510424.56 6718490.825 9173442.274 10661044.16 13121741.26 7482218.84 6229666.054 7153399.518 6003591.785 5787305.37 9295944.279 8365666.982 8789587.801 7898181.344 6941112.417 9524854.607 5530672.679 6054804.029 8837985.271 10059145.98 6282702.999 5703022.434 12622883.86 5107881.575 7197842.18 5606196.856 10392598 10614111.81 10793105.69 16099433.12 7278923.665 6916872.402 12541636.61 5815095.78 7319964.926 8508032.364 7659261.605 9157276.029 10622056.58 9849303.419 6554176.785 6078610.605 6045981.093 5631517.244 14013573.74 10783225.15 6745056.58 6408855.003 4754510.755 5145140.654 5434433.891 7800964.244 7220126.194 7385679.768 7008951.475 10257424.55 5919528.932 7824766.775 5105495.183 7109129.906 6049178.168 6989947.733 9406971.83 8960478.798 5461972.689 11947978.92 7138989.221 8403057.203 6270860.099 5503375.378 10860921.1 12258721.73 7582617.092 11965072.15 7248490.678 10040148.44 13886276.21 16275806.53 6303731.787 8239145.673 11180174.63 7230260.712 11280031.87 10899510.94 7713780.625 11338635.25 9604520.307 9222942.532 6481177.501 6196187.885 5756123.52 5885600.805 11811863.3 10626274.53 6649355.395 6203926.181 5591404.124 5155881.19 10134553.02 10169699.25 13591835.82 8490889.001 9042088.125 6191689.929 6064658.988 12834532.48 5449658.446 8860955.824 7947518.355 7047972.651 5694448.029 7201152.943 9279448.545 5950944.636 7265020.549 9109471.065 5328389.12 5774767.115 11815818.77 16065626.1 7862167.907 7690295.324 7114615.765 9532393.988 14350389.62 7256520.622 8031933.696 8885400.43 8469774.841 7758004.28 15964615.14 9304831.814 8517541.05 10853160.61 8424684.859 9206941.526 5715751.453 5830557.903 5804041.785 5836257.433 10060040.13 10563954.16 6528548.226 7337966.035 5688518.316 5146390.654 8058789.879 9791618.603 12322089.55 8561546.351 9488571.794 10331947.22 6231915.017 6553585.875 8342407.881 8646789.837 7272098.24 6597101.602 12829771.24 14523809.99 14808810.14 7291902.293 6848506.778 6034117.511 5206244.553 8864867.908 6532598.76 5522202.247 7120582.669 6216057.177 5647766.123 7495574.984 6838951.721 5873024.339 6883199.601 7477386.176 7480999.558 11812267.95 7173688.608 9406099.485 9065360.93 5203170.732 6108804.771 7533137.19 6939397.32 12586843.14 15099068.34 C19310 4-Vinylcyclohexene;4-Vinyl-1-cyclohexene M+H Multiple NA 109.1012 27.1 3 109.5152_125.6 4965054.142 3571662.996 4947766.642 1496400.45 4354181.094 4563711.471 6673137.975 4258056.115 7692289.406 5321873.251 4836920.8 4090017.888 4573418.243 6376617.643 5745414.447 4051977.963 7182509.268 8956822.816 6130811.187 5232369.167 6619383.65 6128812.389 7195365.416 6861270.909 7893278.976 4294326.088 9192093.576 5255582.234 4301317.729 3895619.661 10795766.11 3424976.785 4543353.237 5014477.739 5531800.505 7175655.863 5473057.978 5675236.227 7452102.737 7138610.452 5088180.232 2668703.899 2609920.096 5527608.745 2306088.179 2842930.241 2387103.478 1506203.937 659226.6866 1931545.526 246463.5785 1332114.96 10463885.32 8139805.572 7884139.477 10052761.73 5993886.518 8905020.135 6616866.854 8756950.76 10236797.31 7623816.909 5796471.16 4306256.526 3975439.915 7666694.045 5304262.086 8048456.446 7492419.033 7322212.08 8914645.771 6546516.372 7729002.985 7531067.297 3540530.568 3634164.031 4329539.816 5481443.428 6201695.222 4425593.474 4731066.733 2389211.98 1401701.737 3556293.877 6872669.116 2853143.647 4452427.883 2600914.531 4737915.738 5011885.485 4740621.822 3764248.914 4791235.205 3266158.791 4980997.188 1067463.705 6091691.553 7154090.526 2851355.898 5703701.94 8674939.558 12579263.07 2260759.788 5752728.43 3716453.295 5030464.221 7240422.195 6611642.297 3218687.432 1934954.768 5802089.536 7815384.834 3283842.957 4689852.484 3729594.764 4026512.816 4348300.009 4892026.525 4147960.48 3483226.583 11149082.5 8936177.564 6265639.05 3286406.382 2582879.639 4068055.474 6024615.415 3320477.927 2067637.965 1623720.181 2954218.727 6215350.415 3248122.308 4667486.107 1512228.294 5073514.114 4402430.847 5168592.74 6703195.724 3793023.891 5265093.969 4625786.904 7227545.874 5583510.55 2902690.939 2755673.963 3146755.607 1975549.745 8330042.484 9504549.627 5772213.123 9999017.581 7716876.348 10407265.02 3672139.29 3725055.983 5016299.587 2654250.825 6821113.518 3718637.122 5683364.727 2359712.186 4975356.743 2964907.197 5304203.757 2787331.743 6330715.483 13131889.06 8628803.32 4689744.471 3024765.33 3586845.97 7868748.317 3076705.996 2945648.194 2012278.609 3275002.8 5099003.221 6577652.64 2854968.117 2927179.585 5865956.156 7214437.751 4567468.491 3299981.154 3831897.786 3853614.5 3726417.296 2850204.488 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946227.577 1315233.55 1145443.672 2649597.796 2669043.693 996554.4831 1443694.508 2696623.128 4753425.718 502961.2157 318885.0531 765477.7823 2110650.746 1220256.528 1803749.954 901314.9172 1696381.344 1392913.702 9121572.578 1579456.805 1164328.583 2215383.724 1309091.604 1576494.287 1659032.567 1212382.948 575740.0405 2064058.17 517011.1196 547451.3106 640780.816 0 0 0 - - - - - 109.5786 95.2 4 109.9849_191.5 0 0 0 0 1848224.881 1776727.678 0 0 480868.4891 771465.759 800503.7952 487774.4476 0 624858.2863 0 538550.7959 0 0 336720.8104 350205.9317 663134.6446 1221344.26 740826.6225 0 2019143.878 1871703.198 0 318656.2467 399563.8853 0 0 348289.841 531605.4498 342526.2332 629588.9904 573984.7378 528332.8591 532288.4991 311308.5293 590907.7232 357106.9254 494426.8691 430436.6995 292216.7988 1095515.565 1793242.886 0 0 0 0 986430.7203 926298.9105 0 0 0 0 0 0 0 0 0 0 1024210.106 0 406083.7078 0 0 0 0 0 0 277429.2998 0 0 0 406292.0857 0 0 0 0 0 0 0 229695.8144 373381.107 0 321534.147 0 392901.5008 973808.4294 292211.0853 595109.7988 1836361.755 1465807.995 653870.4504 462002.467 0 0 0 0 123866.2346 0 816203.4768 0 246897.9042 531531.9083 0 366093.4834 719338.9626 353188.1119 0 0 554588.7201 314901.7355 0 0 0 726185.3247 920755.1977 685911.9347 0 341807.56 687439.1585 255834.0566 853998.5091 1266856.203 452711.8947 812245.3768 891370.1138 292642.4939 693710.9334 129459.1433 746684.7429 262613.7041 1658162.671 547635.3742 347173.5788 782611.4654 1346880.685 1214970.262 2055267.301 1360818.03 0 0 0 0 0 0 0 93274.74234 808205.9976 0 0 0 886917.5609 812306.9037 319574.254 394036.3745 0 299424.9205 1505327.014 1738520.031 1304110.302 928647.7779 827970.3555 999482.5878 503802.8829 0 0 652266.0859 347278.8701 234645.136 0 747169.2317 1639009.375 1672737.623 1297695.595 445805.3799 1619972.094 1341655.298 1518214.551 798570.8418 499522.9434 473644.1813 502846.7224 419444.4115 859100.2865 0 0 0 74200.50633 - - - - - 109.9849 191.5 4 109.9877_111.8 0 0 0 0 2284775.93 2196641.001 0 917803.1238 1298010.241 2577575.144 1842735.111 1611208.944 1922535.581 1073763.981 0 1439179.982 655851.5263 0 974669.0329 469859.5228 1664453.936 2681442.046 598869.8354 0 2271498.061 2344127.887 0 707853.9509 962704.5298 0 0 280145.6843 1886555.888 535021.949 882576.2721 1456883.895 1317739.031 1137268.042 421177.4782 550355.9873 477885.2305 1378516.876 1843211.016 1333295.505 2234242.943 2144644.052 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 522568.4432 1990406.623 0 0 0 0 0 0 0 2263329.17 0 2027046.569 0 0 0 2294233.776 0 525130.758 1240810.216 1225993.675 0 0 0 0 0 0 128086.7117 0 2395467.185 0 1540106.463 721991.2828 0 1322454.169 875886.5465 1010019.55 1350638.346 0 2183222.828 1304695.212 0 888538.1601 701374.5288 1004342.413 914271.0869 1026785.293 0 0 962616.4185 880012.0556 3055514.305 3052114.381 1219298.194 1519682.191 4069690.254 2852266.761 2611664.778 993572.0602 2430756.514 717009.5138 2667611.673 994565.667 810149.1704 889651.0626 1354615.128 1145112.02 1446677.593 1293403.137 0 0 0 0 0 0 0 0 920921.664 0 884406.3617 0 1365986.896 1847948.125 0 0 0 1378553.794 2486096.07 3017111.475 3253218.408 1347399.141 539917.6219 1685613.53 0 0 0 2031848.33 1157293.554 0 0 1150988.814 2276944.513 3228957.733 1215466.547 721952.937 2905553.459 839813.873 1736167.916 1087878.449 0 333171.241 676311.3568 661589.1351 1071961.009 0 0 0 0 - - - - - 109.9877 111.8 4 109.9991_234.8 5872690.02 1547866.669 3391168.869 0 4438490.764 2171115.087 0 2541795.602 2933314.541 1603000.718 1282309.094 0 1227002.999 1913815.76 0 1058291.273 2528950.394 3451151.634 2307560.793 3319472.308 1463730.849 0 0 2073564.255 3893304.777 2080658.866 1435404.565 0 0 1489703.777 2975637.108 721433.1177 2781836.31 0 1379459.029 0 819331.4565 2027987.682 3341100.644 617938.3409 1899779.469 6560265.385 2248440.174 4322736.831 0 0 0 3630302.78 0 0 0 0 3048558.78 0 3397589.976 0 2371980.027 1924357.643 978654.4311 0 0 1536394.715 877724.9835 5261191.884 517008.8584 1400557.685 1786176.751 5042421.36 205043.4603 5229027.663 0 1681185.676 0 0 0 0 836162.1287 0 0 1024219.799 0 4591091.064 1544504.639 285289.8096 1161526.742 1034871.79 2573587.207 0 0 0 0 0 0 0 0 0 6378331.102 0 0 0 0 0 5501861.304 2180438.919 1607690.832 4528713.687 5057443.906 4338160.547 0 0 0 4571542.882 1492095.486 502081.791 0 0 1131119.833 0 1835702.488 0 0 0 1138480.15 0 2382890.025 4422727.735 0 3109752.014 3471559.25 0 0 0 1131100.266 661285.1926 2989835.703 0 0 2939726.088 294288.9936 521277.2058 0 636936.1429 0 0 0 560366.816 0 0 0 0 4545086.148 66664.70063 0 1277316.12 1927001.194 0 1868383.695 4441146.69 0 188139.7838 0 2030940.652 0 0 0 783102.1792 0 0 0 0 0 0 0 0 0 3085219.859 0 0 5296490.175 0 2035945.038 0 1975933.193 0 1905387.005 0 0 0 0 5719598.907 0 - - - - - 109.9991 234.8 4 110.0014_113.7 0 0 0 0 1648251.596 1228072.503 0 0 1213035.005 0 2004098.005 1142394.695 760418.6349 827992.3173 0 2045479.055 0 0 0 0 1050645.105 2085732.983 0 0 1864558.401 2120730.026 0 0 0 0 0 0 1740382.086 0 642895.5022 0 508115.8045 0 0 0 0 1510060.384 1828703.579 1527184.79 754127.5924 934059.1464 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3508794.901 0 0 0 1236495.189 0 0 0 0 0 0 0 927751.9293 0 0 0 1091095.291 0 1858037.206 0 0 1160328.659 1122934.126 0 0 0 0 0 0 0 0 0 0 925983.2006 875983.8745 0 990650.4644 4475293.415 921935.0055 1224854.906 0 2088125.638 0 0 0 612675.0104 6189145.664 0 957546.4366 0 444351.8466 1054221.296 0 1203983.37 1579175.458 0 1533016.613 2436503.843 872885.5995 1620734.306 1096244.162 1564172.582 736468.6469 1480394.529 767450.7786 1025532.177 0 1291637.513 1503903.659 1020080.182 1045318.16 0 0 0 0 0 0 0 0 1685351.015 0 0 0 0 2300151.979 0 0 0 942453.4326 0 2555181.389 2363749.924 932583.4177 0 0 0 0 0 1542083.849 1390089.109 0 0 2108490.337 2449330.01 4401501.105 2042609.76 227000.6033 3275124.068 1400672.165 1952852.167 1451101.93 0 0 3463438.583 672971.5804 249593.9217 0 0 0 0 C01486;C16199 Chlorous acid;Chlorite;5-Sulfosalicylate;Sulfosalicylic acid M+ACN+H;M+2H Multiple InChIKey=QBWCMBCROVPCKQ-UHFFFAOYSA-M;InChIKey=YCPXWRQRBFJBPZ-UHFFFAOYSA-N 110.0014 113.7 4;4 110.0087_114.1 0 65172677.04 47479970.76 38365446.07 770082432.9 650525530.4 145656816 366587903.6 461693451.7 760589242.7 639587611.8 560617566.3 610413964.3 538408791.6 242108083.8 707566602.9 426533646.8 158494612.9 404453588.8 252391115.4 482038846.7 918579893.7 207424166.6 160363037.8 762191909.3 744699821.6 288083870.3 320181833.3 478819690 420847342.6 389980872.7 332082327.1 655421593.6 339414984 512903126 577164296 500152970.5 468630098.1 161162513.5 255896384.8 270809927.7 674611597.3 693420720.5 491498510.1 744337388.4 748940682.3 57410871.14 44228135.28 75382519.2 94798503.43 88282857.2 92480416.13 203144866 213382899.5 427268879.2 232448776 274228322.1 385612797 371352420.2 409316562.6 177120725.1 267581027.5 594755182.6 254835963.4 399422936.5 268316788.2 288750599.7 435388800.9 395469869.6 427450206.2 313127392.6 525331615.1 169968766.5 161002329.6 367409274 814272466.8 424427045.9 226822450.9 388248460 518566993.4 275919349.8 351243098.4 633284647.8 996585907.7 439791668.8 980904641.3 632326222.4 469903584.3 378380780.8 1020196309 335835397.1 549538273.5 793358105.4 713255362.2 73305348.55 65593242.42 90750203.5 50607970.97 56681751.07 54677028.64 106574309.5 106814025.9 678025611.4 201459348.7 577254057.5 324215237.7 367360715.1 415655704.3 446315455.5 368844961.2 525602094.3 247141816 861976672.3 465539542 212819980.1 302050440.5 296434223.4 411185993.8 483962307.4 407797924.2 99484365.57 89712131.46 419483985.2 346518193.6 808667201.9 858362819.5 373608907.9 549981669 1010541419 847833607.7 790985813 489175250.3 691094636.3 330968003.4 794356223.2 337911693.2 291132450.8 414424381.1 503449729.9 471912664.1 447982060.9 431086390.1 51258145.33 45598807.42 44787795.69 90896699.82 97846409.64 98364256.22 116268116.9 122992259.8 565758202.1 159146656.9 175808514.6 175112807.4 455860161.9 655504451.1 388952509.8 513416063.5 298139452.5 539747571 693199505.4 752713281.3 726954177.7 623639871.6 501208821.1 610238562.3 334150713.6 119985581.4 114303464.4 670369264.6 665507626.4 397707028.3 163612590.3 551914472.5 666739206.6 1091491611 632440459.2 368018874.9 640500018.1 488053339.3 630239797.1 480518278.2 355422261.5 276676551 443208307.6 387001374.9 378860951 107989170.2 109244891.5 105088251.8 90924632.91 - - - - - 110.0087 114.1 4 110.0127_248 3766857.98 1422982.2 1342032.19 0 3387386.978 0 939479.4291 426654.4708 2977163.282 1520132.502 1268324.868 0 867403.5398 1871019.628 0 2506544.853 3603750.772 2447893.657 2396234.101 1573322.953 0 0 0 1552188.326 1224736.025 0 0 0 1179681.68 956071.9361 2038198.004 4533667.249 3382179.206 0 1105429.114 0 1157718.584 2337099.792 1279719.835 603639.5313 1602179.377 1536007.161 0 3992088.925 0 0 0 2089429.015 388496.8651 0 0 0 1776067.874 0 2045956.434 755722.3351 1913232.694 588188.6729 958132.6583 0 0 1193788.694 1581347.267 7102448.513 393329.5977 506318.3882 1282853.291 2258200.363 570155.6886 5045755.685 0 1740865.936 0 0 0 0 0 0 0 907716.2811 676098.6155 1819379.208 1564004.48 535006.5137 1378132.378 1474686.334 1103157.176 0 0 598826.5593 0 0 0 1028383.949 0 0 2682563.73 0 0 0 0 0 461584.9715 1748445.354 0 2712702.95 3518536.03 873989.7491 2008044.488 0 0 3535627.078 1366339.591 978815.0952 0 0 425205.9115 413793.5902 0 0 0 0 0 0 1580874.271 2893756.334 0 2475358.591 1646996.402 0 0 161408.8344 3973430.88 359479.2793 3323278.347 0 0 2307882.902 0 716181.4465 0 1922328.628 0 0 0 381125.5025 0 0 0 1057918.404 3749521.824 0 0 761948.1625 3967509.728 0 1870661.013 2232032.388 0 0 0 1236694.502 0 0 0 0 0 0 0 2382120.341 0 0 0 0 0 482054.754 0 0 2279674.77 0 0 0 1883457.67 0 2693692.084 0 0 0 0 1286394.675 0 - - - - - 110.0127 248 4 110.0163_107.2 0 0 0 0 0 0 0 0 0 1022563.85 0 0 0 0 0 2230491.04 0 0 0 0 0 2905599.77 0 0 1474787.235 1064703.397 0 0 0 0 0 0 1472307.464 0 0 0 0 0 0 0 0 0 0 0 1931738.097 2156811.422 0 0 0 937406.1564 0 0 1172013.568 1223643.353 3941346.494 910809.5385 0 0 499675.7429 685897.413 1033044.964 0 0 0 0 0 541744.3864 1077736.994 934675.0765 0 863615.6724 0 1584756.789 1346430.159 544388.2405 0 0 872066.1808 475434.2209 0 783228.149 0 0 0 582344.0471 0 0 628593.8595 709104.5067 3022244.125 842090.4302 0 2566224.955 2218076.669 396725.0851 0 0 0 0 0 614824.8489 698632.5324 0 328918.8825 1662337.652 927920.4159 0 1348066.102 2270684.481 0 1520617.323 358096.7243 1958082.997 0 377401.0266 0 1725828.131 0 1590365.572 2945615.206 660959.4784 733156.2837 0 0 1982871.945 1729043.529 898501.2262 1287027.321 3051976.882 2039312.027 1921586.58 1133697.815 1653560.779 1053755.887 1796923.426 0 917158.3128 0 1497373.055 1047763.286 1256360.687 798194.0595 0 364498.5965 0 0 0 0 444254.7815 439428.3652 1934303.703 376507.7932 342497.8678 0 1773252.331 2122071.68 0 0 0 1869355.839 2069250.128 2632480.274 1757210.971 1456608.116 0 2072336.543 0 516693.7638 429953.7881 2312155.337 1840434.782 0 264862.0774 1166065.378 2285586.852 3131338.782 2009102.015 715020.6456 1846325.801 1193497.014 2201303.005 1327331.899 0 354990.3705 1136097.617 940665.9277 915496.8223 56038.20589 0 0 306182.6739 C19362 Chlorofluoromethane M+ACN+H Unique NA 110.0163 107.2 4 110.02_156.6 1539925583 630946841.4 322193185.3 527060320.7 364807144 401212658.7 0 300661808.3 437307210.5 85478820.96 164641608.2 0 357582886.6 325496358.9 71594149.85 434272165.6 207244513 500950681.5 654595584.3 81404746.4 0 0 119314272 335841763.1 891294355.2 0 0 0 148003615.2 515222084.3 474072517.5 51318498.97 69743925.17 369450010.1 356177674.5 0 191007652.6 1035788421 164814064.5 278251855.2 520219280.7 392484237.9 0 628704389 896910469.2 0 0 493081101.1 404811156.1 118465975 101919954.7 566145352.9 746107485.7 432205751.6 121256742.9 347423903.9 786332605.3 197746857 1100500613 95887626.38 161525983.8 573664550.1 955593026.6 165674964.6 415109711.7 184048290 592572759.4 444075221.3 147937202.8 459559450 0 409465663.3 0 0 421180587.8 569928280.5 364598445.3 70769365.49 40410287.9 230476392.5 130813748.4 319876418.3 0 594179854.1 0 443042667 890026981.2 7584702.192 3171742.17 157521915.7 24470281.27 62822981.64 473754253.6 32141956.04 43383011.47 0 732283845.2 0 117515193.2 277695780.1 184673085.1 82633484.05 693121538.7 64790760.4 72643276.19 156052790.3 515588482.5 2399142078 550400266.4 183282750.6 114348445.7 184827566.7 332619020.7 233348662.3 61293564.96 72802347.56 241731402.1 92044635.4 162054917.9 126683008.6 114711275.1 79078544.52 555399250 88932191.2 363186599.6 656358242.4 240522385.2 404557741.7 213829500.5 486705442 139382861.4 244070040.1 405795764.6 93681624.63 257099748.8 95911363.53 68441764.53 1114929580 140069216.8 175222662.6 194562802.5 89040814.66 195336325.3 48593066.5 0 314152063 3577605.665 66364014.51 162911064.6 527748785.9 1313831496 168450083.9 13668905.47 355141571 911861999.8 102208790.5 513790688 248044230.2 271259588.7 107147249.5 219646931.6 818511605.5 523456506.2 250703389.1 37171782.18 130329254.1 96801923.54 54626459.46 56153673.79 390168684.7 171884577 67221914.9 90835038.19 573431596 382008463 195756187.8 484249180.2 15981481.01 40884857.41 484282031.8 81185320.15 439088641.8 645808960 74336794.44 613214962.9 49507569.77 107610164.2 3956866.802 49417803.07 717613927.7 55108823.55 - - - - - 110.02 156.6 4 110.0233_288.1 393354.3882 583125.7497 1029827.988 940794.79 800119.9421 551104.0503 1293651.285 927784.2342 1146345.356 1536241.866 2144625.814 1904362.525 1436489.178 1066310.822 1446315.356 503515.5694 1117247.064 1433996.778 1993889.817 2076365.986 1555552.176 1639750.403 1139459.589 1441711.538 1098104.82 1482012.816 1096082.363 1928734.522 609037.1996 687526.1202 948945.2393 1231970.91 1016093.419 1872574.196 1696459.038 1568738.191 756237.4095 1172078.144 748989.143 1806377.978 1487269.923 596790.8255 1657137.569 905355.0967 903075.3662 1359010.377 1426230.761 1594267.18 1246732.603 1019243.899 601233.8117 951992.2643 1348241.384 1414755.901 1352520.476 1493754.96 891460.7409 2243398.98 1300276.016 1700738.53 1424880.854 644428.9215 349383.6179 441534.9373 2920137.419 1145146.048 1568441.246 1225637.848 1969476.723 1035585.584 2336390.129 0 1516712.749 1095073.151 1992681.39 1326996.194 1437411.662 1756377.838 1638710.009 792662.2262 973069.5991 724202.6668 808924.5177 1486696.919 708963.2342 583592.5946 1125493.905 1759951.829 1858899.877 1713962.225 1590257.178 2007558.093 1807380.135 867149.7505 1213757.731 1348419.047 737119.7079 1258425.991 790979.1082 843566.5959 1313310.823 1991369.912 1160233.106 1551232.232 801286.7178 0 196698.4279 1308022.763 1380760.164 1522922.788 1001298.622 1203468.195 1433116.249 1491564.673 994798.0989 1972857.742 1649804.951 2196581.485 1475268.127 2150474.091 2137306.267 1711846.57 1698920.989 1315586.068 1453801.515 1094559.307 1583294.977 398009.9368 1004302.681 1272938.031 1667656.269 1366839.346 1325493.832 2045556.368 646749.2915 1952546.89 1773334.075 1169558.82 1140983.785 669444.2111 2343834.122 1255708.371 1043877.03 1392320.263 883293.1288 963104.4806 900966.7216 532389.6282 1071457.163 1578842.467 171049.7168 955615.6674 1771135.83 2123437.725 2102663.226 1482157.387 1217994.471 2627238.878 892388.5686 936173.1813 1354991.694 1357114.633 1589881.788 1277472.783 1724750.498 1108067.501 1929825.09 2083567.728 1291841.439 951993.6922 836515.7081 2176786.311 1612203.698 1715484.341 1500674.571 1040680.526 1764248.623 1627262.946 616830.5848 1758912.609 1268141.927 1578590.637 407883.9792 2157120.463 918967.1066 1583581.056 1717045.49 1311719.501 816333.4582 0 1218398.196 C03458;C19721 236-Trihydroxypyridine;5-Hydroxypyrrole-2-carboxylate M+H-H2O;M+H-H2O Multiple NA;NA 110.0233 288.1 4;4 110.0273_245.8 4488719.294 1983540.6 1336393.573 0 3609031.766 1100664.325 876119.6108 1306789.406 964441.3451 1495182.475 1067168.849 0 1133777.607 2650274.954 0 1885990.542 2682654.143 2524529.283 1014150.2 910417.9971 1076105.043 0 0 596368.0892 2585733.719 0 0 0 1415781.992 1017044.487 2433386.192 3533147.527 2542839.934 223016.6295 1280935.899 0 821896.6663 2789378.923 2976904.104 55223.53922 639971.5667 0 0 4458705.105 0 0 0 1800814.098 0 0 171123.1245 1653645.532 2608926.412 0 1138778.102 481202.7769 1783197.493 924987.786 0 0 0 2509699.32 1054368.206 1394254.751 880340.8573 1086487.864 1104115.679 1979553.258 802512.602 7865235.702 0 3303270.407 0 0 0 0 342777.0132 0 0 1162799.565 843458.1465 3180880.834 1475135.123 359284.222 2218812.432 1884729.206 1433639.977 0 0 0 0 0 0 0 0 115615.4586 2060454.074 0 0 0 0 0 2084259.238 1601561.43 0 3614326.287 4877985.576 1596806.931 1432779.748 0 0 0 1231259.285 1278327.935 0 0 0 0 0 0 0 0 0 0 0 0 0 1824037.02 1090318.619 0 0 643847.3583 3394710.56 504015.1849 3782833.578 0 0 0 0 1428638.38 0 2413140.825 472560.3369 0 0 577716.9937 0 0 0 0 4190188.392 0 0 1821821.575 0 0 1425633.68 2326182.392 0 568289.805 0 1741212.788 0 0 0 1049170.515 0 0 0 2603714.246 0 0 0 0 0 669224.64 0 0 1026569.315 0 1371410.238 0 2348931.33 0 2289092.319 0 0 0 0 2335522.494 0 C00519 Hypotaurine;2-Aminoethanesulfinic acid M+H Unique InChIKey=VVIUBCNYACGLLV-UHFFFAOYSA-N 110.0273 245.8 3 110.0286_104 0 8140199.165 649216.5267 1080652.254 0 0 0 0 1097793.763 0 2474756.116 822508.094 1950702.341 1135800.39 0 3027852.592 0 0 0 666130.5297 1716523.071 0 501734.2744 0 0 3514325.862 0 857245.2221 2132604.386 0 1078172.707 0 2526414.921 801420.4354 1503760.531 1689596.312 1547390.038 1396794.246 0 854510.4079 0 2324549.657 3145782.962 827653.1649 3144117.968 3536517.648 894640.8776 0 8032663.662 3336816.236 1421467.475 1288236.123 1320835.904 0 1260708.552 0 0 0 0 1079470.694 0 1417559.813 0 1189707.202 3851392.709 1643104.787 1003031.839 0 1037966.523 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2509451.529 0 0 0 0 0 1248117.814 1235590.61 1113894.084 2891916.009 5847553.206 438264.4782 495967.6165 0 6657178.192 2744933.712 0 1819655.937 0 0 0 0 0 916163.6744 0 2450062.83 0 0 0 0 0 1187947.085 0 0 0 848818.4272 760209.0945 3570724.537 4223271.706 282551.3195 1779767.054 5139891.277 4188326.463 3518046.496 1235651.475 2857564.851 0 3394815.066 0 0 949270.7937 1525436.169 1464826.866 1765772.666 1450271.931 188087.8588 137808.4879 5200392.328 6466615.141 0 0 0 0 1089430.248 0 0 0 0 2677428.045 0 0 0 1192468.609 3262776.904 4460737.625 3583953.86 1857963.127 0 2252790.311 0 0 0 2883546.519 1437996.442 0 0 1586121.833 2960803.435 5240733.491 0 0 4406861.066 0 2518952.303 878655.7297 0 102100.5208 0 962850.0654 925054.3718 163937.4332 144302.3958 6812787.096 662699.3494 - - - - - 110.0286 104 4 110.0349_44.6 0 4252588.077 0 0 1059933.477 940285.5199 961742.3199 918664.1082 1164102.264 762939.8198 1300683.245 1555636.877 2242383.813 822137.7946 992522.5494 834969.0232 1561587.725 978773.7624 1260524.062 442284.5223 1080984.627 2595798.601 445938.8608 702796.1981 796423.515 931395.6117 3445863.743 1183942.776 741000.0715 2535735.761 642585.7301 398687.2173 1750464.743 469764.8949 5986330.086 1719826.262 3786420.52 1635346.876 583258.853 403006.9707 780413.0577 927040.1489 1147663.729 498915.5546 917778.1222 947131.4983 0 0 4008859.837 7703017.046 0 0 898493.001 865540.2888 712828.6093 1284707.627 769931.3267 1882776.207 1468327.595 662165.3416 2293479.628 888026.5222 2432594.426 594749.4771 436844.4731 763941.6503 983223.1921 928733.4436 1450641.377 715780.8553 528275.995 1702495.466 1205296.833 651154.6565 2086750.365 139001.5472 577121.6721 1605402.836 1201823.259 915384.3265 655413.8737 857783.6457 1502997.136 1264792.014 785713.5521 2989351.032 1043964.498 1628217.15 1347598.012 1287767.449 621821.5489 1084720.583 914423.4471 1049444.042 0 0 5538955.969 5278753.464 0 0 712767.5836 621661.9437 0 191960.4019 1009617.724 1123179.546 939160.2883 854021.5052 751466.9504 606557.2226 3476964.79 755201.3547 1098623.449 2023241.888 844777.7427 653221.8655 668983.7731 1071528.432 261100.382 484404.4203 614933.3229 646672.0171 761247.4703 1351490.751 2663393.032 628239.973 1360635.441 2084504.216 3554031.297 1093797.257 1575595.082 947701.731 1027493.416 871417.0221 1882904.725 560913.2551 1159618.72 1817262.694 964499.2852 955059.5776 1049131.693 1034672.71 0 0 4647208.049 4659188.34 4524866.3 0 657666.0371 725082.9879 930348.291 524601.5677 854758.7574 676838.2962 676078.6398 633027.878 3626109.995 0 949577.7336 1021511.711 1030999.513 421699.968 0 0 0 1753875.365 1134164.947 666510.4091 686190.8105 1274011.93 1157909.092 809623.3571 429883.4761 1058227.664 884725.2043 2314202.408 821623.5111 446358.3505 0 1315111.017 874472.1671 1049900.732 2542978.938 2519061.383 718578.9528 899712.8444 866820.7439 0 0 5230244.484 0 C05516;C16621 5-Amino-4-imidazole carboxylate;4-Amino-5-imidazolecarboxylic acid;1-Methyl-4-nitroimidazole M+H-H2O;M+H-H2O Multiple NA;InChIKey=HSCOLDQJZRZQMV-UHFFFAOYSA-N 110.0349 44.6 4;4 110.041_106.3 3964925.448 1779711.283 673033.342 0 733745.8691 925163.3389 2276055.726 2028174.462 1340856.439 1384404.018 660257.3312 0 722270.8993 889330.1253 0 921958.5146 1768051.053 1924842.835 1685470.881 1115551.601 0 337287.2955 878841.7579 882783.2671 692280.8003 0 1051524.536 947713.6283 554947.0548 892646.2963 925337.4372 640593.616 839594.911 585845.0785 558376.4782 0 499631.711 782927.0725 1257679.923 936683.773 1634987.548 562773.3109 806833.668 372767.0038 0 363559.8038 0 1131420.545 0 0 0 0 1767942.279 0 819799.7596 854529.1566 2081907.354 1619815.927 1545577.075 0 0 1505738.023 1138346.316 2743826.901 546194.8773 975140.1179 1468256.531 706016.1209 540125.0556 896850.4106 967838.2735 1227785.894 0 0 0 258699.1522 143257.3863 0 0 528241.7293 740998.727 436183.0403 0 254072.6879 202319.885 186485.973 422646.1668 0 0 0 0 0 0 0 0 0 1154740.461 0 0 0 0 0 910809.014 762015.0488 350073.7662 286877.0802 2133130.659 713077.6931 711564.6356 0 0 251969.2232 446862.1647 1392164.005 0 808658.279 2141458.66 0 624587.1702 0 0 0 1220438.56 351654.4564 1133936.918 405409.8949 0 753416.3174 754148.7059 0 317118.6791 393803.403 290350.4889 693753.2911 0 0 0 654641.2329 885640.4672 1154208.776 0 1369505.25 0 0 0 913667.0217 0 0 0 0 1112873.445 784187.0817 0 1298067.605 1219363.095 0 350097.5286 922981.7279 541056.6777 0 0 1121235.504 0 1048386.522 0 0 0 0 0 437438.7815 0 0 0 0 0 577974.2189 0 0 991848.5578 0 590967.5434 0 326725.1354 0 338031.3779 0 0 0 0 419436.6924 0 - - - - - 110.041 106.3 4 110.041_252.7 4603243.221 2761025.593 3522311.582 0 4755218.827 1216243.065 1375589.937 2386290.848 1071705.946 0 0 0 1494412.071 2461902.683 0 3379048.828 3242598.206 3683402.655 2803080.357 1528506.48 0 4657516.396 0 3472049.382 3642510.318 132640.4903 0 0 4194678.727 1558025.577 5299513.93 3094856.329 3237496.666 0 1189923.664 0 0 3320766.648 2890020.292 252701.8331 287723.1174 6574274.841 1708100.322 3959835.897 0 0 0 2976273.121 0 0 0 0 0 0 1857513.527 0 2461839.957 1511681.751 0 0 0 3119227.349 4026735.67 6832992.992 0 1557548.215 0 4834557.842 1115303.646 6340822.629 0 2958701.192 0 0 0 0 1174618.698 0 0 0 0 3388252.226 1376605.381 0 2701252.119 2250151.303 2335248.246 0 0 0 0 0 0 0 0 0 4948080.587 0 1984283.369 0 0 0 5050690.711 2119120.74 0 3426780.184 6683717.098 421593.2038 2720504.832 0 0 4640808.11 1656834.6 1007472.159 0 0 770374.1202 0 1196336.497 0 0 0 1119012.736 0 955544.2674 4636262.367 0 5266540.784 1595535.119 0 0 0 4601973.557 1030795.39 3295545.323 0 0 1465066.881 1273169.236 3413013.027 0 2976818.509 0 0 0 586827.548 0 0 872961.1579 0 5365311.61 147696.4662 0 1929614.331 1090209.254 0 0 4581201.564 1263511.204 996906.064 0 1445697.178 0 1730249.29 0 1192704.352 0 0 0 4948446.405 0 0 0 0 0 2916663.599 0 0 3329727.538 0 1663708.904 0 2484238.185 0 1738815.305 0 0 0 0 5601169.031 0 - - - - - 110.041 252.7 4 110.0502_94.9 686976.1568 2401452.932 1475790.777 1619463.736 294385.3385 499615.7843 0 0 214040.3252 1037324.791 267162.3571 2508280.013 1506512.784 145308.7076 126441.313 368164.3271 937238.6625 0 0 15683.40947 290896.21 296070.1739 292144.6455 289497.7046 388948.5672 367045.4767 345811.717 136392.1995 529487.3177 0 540802.8748 0 679227.9854 663860.307 210064.3899 1017303.79 782411.7252 378184.9548 64994.88225 159914.2972 198293.674 480224.7557 241814.5608 82987.75057 247871.2218 186003.6973 1280720.672 1256519.806 2325553.628 2479361.823 1413638.461 1186323.16 185412.4708 168576.156 364793.1635 0 320262.0586 0 0 680494.3149 0 0 0 0 0 116971.8867 1429502.406 276743.4038 316572.5651 580985.7075 169848.0856 1145466.31 167140.1468 141171.1145 196057.1834 194382.3613 0 150668.9403 0 0 239125.3501 0 0 376808.5457 0 1604528.937 226498.7402 366112.2712 1435996.699 234234.6941 0 241981.0857 0 301782.0258 786251.7228 782355.1467 1958701.523 2352222.845 1568691.908 1591611.083 78528.22219 70654.72622 0 84872.47579 1809855.713 72038.13197 0 32794.38497 610826.8602 496901.787 434911.8511 0 203282.9262 227310.4113 288229.5172 0 203621.6901 117937.2667 310280.8799 165311.5858 34961.99294 32431.8356 600818.1911 216911.3229 297571.7105 801842.0868 0 136055.3652 1494126.867 1501950.629 304879.3988 546835.0944 372668.2026 399922.5933 1341077.214 131264.3798 314787.6401 0 0 0 235076.7522 219532.0575 1174589.45 1206099.771 2199246.231 1870768.648 1393889.772 1407266.794 40468.31624 0 0 0 142971.1039 0 0 297271.2954 0 1085469.461 372295.2952 495185.8726 0 231110.7091 0 0 0 499017.7484 313617.2742 0 0 166056.183 0 231520.1052 0 368147.848 572427.7872 336860.5847 201443.6469 188169.5871 371512.6066 273210.7528 597717.1866 326701.0104 0 1645545.549 287908.0043 150211.4191 190719.5652 1174395.989 1182649.431 1872194.514 2411411.683 - - - - - 110.0502 94.9 4 110.06_30.5 5574505.745 6881698.988 8118503.852 7268621.057 3059363.905 3563320.137 301760.1224 450068.2897 25083807.58 80282328.76 8006984.609 76414546.81 86094361.85 12445129.34 536613.3266 557452.128 1428698.989 390682.8451 32418783.35 45180992.68 5693542.282 3159971.538 1868403.053 4448022.173 2979107.931 2979473.228 102357070.5 31277521.19 9315102.192 27724528.48 26661003.82 668146.1961 3621235.829 30756786.16 45111.20359 10218772.39 9677985.616 76981490.66 88747132.72 0 0 10027382.26 777603.4671 292355.542 2361149.936 3126737.501 5577157.162 6916843.715 5938261.151 6851177.737 9702449.942 5485001.139 6545486.505 6938430.939 2018118.382 10601154.02 94225292.31 0 0 16115611.71 4555930.25 6111910.072 372734.9179 1959259.066 2671017.63 0 3109647.293 59429581.74 43892819.39 1016368.583 614242.6288 6813859.454 4855568.409 5300945.729 1225605.838 693412.5431 0 13791319.43 48380803.79 1269529.011 921800.6441 42766060.64 7573596.454 85066563.34 12920217.44 92128299.06 7497376.292 78327718.15 738460.9517 61412874.06 64127463.93 3568947.761 5828915.633 6775136.974 6574920.624 8267121.596 8463895.551 6096443.308 4977839.871 4660707.098 3886798.166 4186571.268 20528030.74 114654474.6 1579621.865 587118.4556 5880673.487 0 18198427.45 34867099.65 72635923.84 653327.8066 0 32058085.45 11316918.42 60554610.4 598419.8359 8716807.425 37657620.47 652387.7447 4124416.772 4232698.621 10787652.93 501199.2787 46252650.37 1778797.342 941321.9299 1483650.596 237525.1713 673375.5801 31121065.64 41344885.31 97858370.54 478456.1796 0 27808307.61 80778987.97 48645271.52 11289890.87 0 3645263.84 3815931.33 4977246.872 2673242.978 5697907.301 7722916.032 7332307.282 11746010.56 5744253.784 5934069.854 70662498.18 3009108.973 1212947.189 45777217.97 3106040.869 33387303.45 1472392.775 2461818.444 2386774.465 1639306.33 6631073.577 50643651.4 10593395.09 3002502.774 1808004.929 26343833.99 42211527.92 6006452.914 5728097.899 63413487.88 1981961.341 11832932.64 864193.0649 1576997.542 4891996.488 136141269 5885338.412 6349598.79 64154001.08 43035102.86 8195942.419 2353835.667 2104133.979 49124590.58 7188276.606 6311137.113 5525450.6 7475877.824 6957660.631 7103548.913 13741286.26 C01987;C02372;C02720;C05058 2-Aminophenol;2-Hydroxyaniline;2-Aminobenzenol;o-Aminophenol;4-Hydroxyaniline;4-Aminophenol;p-Aminophenol;4-Aminobenzenol;Hydroxylaminobenzene;(Hydroxyamino)benzene;m-Aminophenol;3-Aminophenol;3-Hydroxyaniline M+H;M+H;M+H;M+H Multiple NA;InChIKey=PLIKAWJENQZMHA-UHFFFAOYSA-N;NA;NA 110.06 30.5 2;2;2;2 110.0601_272.3 2832660.274 1139883.558 2517452.619 1626889.533 1574501.77 723109.7466 1159385.654 1809429.418 2519155.796 2643463.841 2995323.651 2328597.69 4341539.469 2971614.217 1067421.836 0 2048232.833 1004291.886 2074529.942 2540076.999 1049969.7 2056391.693 3432871.042 1917707.85 3078489.064 980568.7916 4566876.11 1965812.832 2939282.719 5531342.379 3942569.542 1277245.778 2177185.964 2984681.12 3456745.64 2644700.088 1713428.547 3067348.868 3780239.133 5795707.427 6041366.24 2840576.355 2748975.463 2095593.335 3232107.221 3810481.553 3465186.086 1858604.862 2801443.324 4444298.716 2904397.326 3185346.163 2983417.029 1996075.643 2594956.011 3619056.887 3461649.692 2808774.586 3352679.564 1488724.083 3192854.762 2299268.438 1707738.134 4260098.535 6567690.222 5755466.645 1679098.945 6435503.447 4536634.438 2446922.441 1758116.959 2372094.397 2892549.389 4606852.403 1382527.481 2837761.974 2724816.633 2043062.242 1806966.652 2969211.088 2054504.55 1279753.028 2638365.306 2615564.664 1603732.315 1617553.621 1694779.966 2719058.199 1681040.462 2137492.709 1898714.2 1734791.244 1579535.499 2532355.352 1245410.903 1346471.388 1473568.617 1681872.025 3802297.095 694241.4974 1622296.409 3362929.325 1310503.215 4455249.83 1711206.137 2504198.495 2022994.802 1161036.152 2420730.186 2624340.771 3379264.506 2130584.384 2804144.98 2678605.775 2358235.252 4820594.05 2521294.009 3656671.659 3132777.934 574310.2178 4809044.654 3574168.287 2049535.075 1724875.889 2229802.304 3698697.799 1296353.127 2619978.578 1298912.526 3073410.651 1073913.767 2474457.575 3565398.61 3014903.338 3023069.863 2278932.526 4252624.429 2582240.037 3109517.166 2053013.854 2025841.657 1311336.012 3114058.12 2066019.446 2716422.64 0 742329.0549 2259264.311 2702483.007 4225229.366 2788985.944 2318401.777 2025452.795 1725776.994 2005369.751 1299002.384 728734.4864 2982246.685 1045232.746 1980524.808 1657781.828 2957178.507 2445155.587 3221526.334 1075818.664 2054685.774 1429316.681 2019603.583 3361559.702 1323735.033 3924445.507 5456235.821 1751030.074 3206402.266 3054440.926 3403512.123 3589851.673 2208851.955 2242292.578 4255555.069 2872747.824 2617771.814 2964898.835 3594361.022 2592410.95 2881815.229 3916599.356 3347755.653 2881438.209 2208711.249 1764410.201 C00978;C02983;C06145;C07371;C14275;C16831;C20130 N-Acetylserotonin;N-Acetyl-5-hydroxytryptamine;Abrine;L-Abrine;N-Methyl-L-tryptophane;3-Butyn-1-al;Primidone;5-Phenyl-5-ethyl-Hexahydropyrimidine-46-dione;Furan;L-2-Methyltryptophan;2-Methyl-L-tryptophan;(S)-Mephenytoin M+2H;M+2H;M+ACN+H;M+2H;M+ACN+H;M+2H;M+2H Multiple InChIKey=MVAWJSIDNICKHF-UHFFFAOYSA-N;NA;InChIKey=OGQNOIVDVXRWRE-UHFFFAOYSA-N;InChIKey=DQMZLTXERSFNPB-UHFFFAOYSA-N;NA;NA;NA 110.0601 272.3 4;4;4;4;4;4;4 110.064_95.2 743809.3442 2306943.925 1372774.489 1339015.737 0 0 0 0 0 0 0 2590170.404 1607525.518 0 0 304608.2563 0 0 0 0 0 0 0 0 0 0 0 0 436013.4756 0 315667.2166 0 232049.7669 489660.0744 0 751010.4359 347097.4587 0 0 0 0 561933.0307 0 0 1487033.835 0 1399842.335 1151323.639 2463027.087 1617898.394 1309305.253 1017248.166 0 0 299890.0276 0 0 0 0 499134.8623 52891.96948 0 0 0 0 2877274.013 0 0 200429.3723 301137.261 169613.9131 87128.86258 0 39914.42779 0 151300.1073 0 36474.19892 0 0 53682.86126 0 0 357168.034 0 1951709.856 0 317664.7941 0 0 0 183684.5695 0 243427.7224 928114.9632 1088680.028 1656187.981 1048386.011 925536.2913 868791.2484 0 0 0 0 858035.8411 656361.7957 0 0 0 586370.5964 454929.8021 0 0 0 521586.0522 0 374232.7764 348973.6914 501575.6943 387422.1743 0 325634.0159 0 0 0 490700.2549 0 0 865998.597 797955.9594 460001.2969 533139.9436 0 0 861472.9336 0 438663.8498 0 0 0 681441.992 0 796146.5333 714823.2867 1022257.88 1905473.157 1477611.223 1325596.583 0 0 0 0 0 0 0 0 0 1332059.061 203559.5765 417533.4057 0 0 0 0 0 195006.868 0 0 0 0 0 36052.63695 0 546148.4702 928765.5537 301022.9718 495635.962 0 0 277980.6857 490721.8386 266749.5657 0 0 232550.3078 0 0 1236051.1 1278614.097 2030343.263 2913981.931 - - - - - 110.064 95.2 4 110.0713_94.8 229106431.8 486570232.1 406743727.8 382790670.7 141739479.1 132803173.5 29869761.53 60930214.71 105783275.8 149456070.8 140617022.3 610708029.1 405446604.8 103880604.1 87831379.57 145872557.8 145241854.1 57639737.05 62072876.91 52666383.28 90888623.9 105015830.8 125561760 129380028.2 136490593.1 141289611.3 134108247.5 78782639.2 206049811.6 68240118.65 177370412.7 57444596.12 150644214.3 221369079.1 62575847.23 281594996.4 181685583 149546698.8 55830109.47 100449291.9 107860156 175451806.1 109671133.6 68198476.64 112791652.8 123520039.4 369518450.9 362914718.8 625437657.1 645339230.3 409731928.8 430719404 89426766.62 90570322.56 152841127.5 94296033.05 130325653.6 93141491.08 101619002 227431144.7 96453762.21 107688180.4 84769612.89 87972008.73 93080936.01 87475080.09 69867410.07 143529145.9 172852908.4 195301375.7 108294632.7 121657175.4 83190029.36 82028443.07 116837648.6 125372065.6 112668836.7 92414138.34 84755860.98 112135018.3 119128000.1 88869860.77 119151144 167372201.5 101266081 596795361 121330988 114069483.8 82515849.06 145958607.7 95624808.39 134874534.9 154260630 149457082.2 360223003.2 383672026.9 532203379.5 516802290.3 378419901.2 391612350.7 45955366.92 44750381 100832103.5 70787620.46 446208449 64753251.12 100066498 64379325.39 84058028.5 184781499.8 165547090.3 29092309.05 142798778 128785846.5 140195190.9 64185654.82 111441054 86350205.41 131707795.5 135910106.5 43413016.18 39221629.35 151796985.2 115868236 111974079.4 251289530.6 79042253.69 91906408.76 453465961.3 432892193.6 143799197.5 191128408.4 154977025.2 59610088.42 393162134 67488135.75 143570714.3 95219939.2 76137946.85 55816162.68 116215794.6 91605193.05 337420170.6 323505499.9 513582423.7 459290865.5 357179131.4 355700800.7 37363267.59 34623384.54 65972711.58 42991356.44 70074515.47 38654462.27 101726015.4 154626680.5 100449298.9 329691191.3 137080622.3 195569485.8 106109718.3 154237835.7 71029414.35 79385851.13 113572401.8 210265908.7 110035476.6 35513570.06 32264525.17 98641774.36 114268613.7 135902252.1 66724912.71 187973823.7 276989334.8 206493330.7 155571680 110123887.3 193202264.9 172004964.6 272443845.7 142039052.1 108658953 76258020.72 176803721.9 84498572.53 94676416.87 343262751.8 341835133.4 498592912.6 683968297.8 C10133 Brunfelsamidine M+H Unique NA 110.0713 94.8 2 110.0782_93.1 0 1875105.63 1304440.389 1139656.702 0 0 0 0 227233.566 0 0 2077507.484 1113187.137 316066.1849 0 270009.9576 0 0 0 0 0 0 400602.608 0 0 0 0 0 604322.8164 0 458304.3819 0 452703.6596 533545.7764 184978.3182 793188.5111 709416.8275 0 0 184890.9053 0 488149.961 0 0 563842.9888 510509.8845 1149638.563 1178436.916 2000287.077 2244324.708 1210231.151 1317228.181 524041.1982 444772.2874 0 0 0 0 0 613287.4312 0 0 0 0 0 0 0 0 0 0 0 299026.5513 0 239707.1058 0 335351.8585 0 650135.3836 0 0 193722.2069 0 0 380079.5716 0 1473096.256 0 188575.2435 131175.6917 0 0 248822.2098 864311.6159 535960.2567 1101698.385 952184.4696 1628663.039 1427229.006 1158937.538 1069333.402 345718.7821 336616.2939 0 0 1097610.698 2020678.814 0 0 277290.0338 1022446.764 401580.8105 0 0 0 267797.1441 0 199655.9855 613561.1568 289941.3509 276821.3091 165738.6119 249911.1272 0 0 0 524083.3093 0 0 1206851.485 1214117.123 193490.3126 372808.0752 0 0 1038018.098 0 286817.5315 0 0 0 447595.9769 661363.7915 893821.9029 766615.359 1548771.591 1303952.051 1007026.429 963214.2362 240751.4341 208451.807 0 0 0 0 0 220077.0602 1986801.524 949393.932 374607.9163 434084.8624 0 0 0 0 0 554202.3773 277506.8248 268682.2079 0 0 0 403660.8605 0 409778.8923 533591.4009 901783.8114 0 404219.7686 0 392326.121 546854.3646 861697.44 0 0 0 361501.3564 398931.6517 960119.6028 912661.7058 1424409.021 1866615.909 C08309 NN-Dimethyl-5-methoxytryptamine;O-Methylbufotenine;Methoxybufotenin;5-Methoxy-NN-dimethyltryptamine;3-2-(NN-Dimethylamino)ethyl-5-methoxy-indole M+2H Unique InChIKey=ZSTKHSQDNIGFLM-UHFFFAOYSA-N 110.0782 93.1 4 110.0924_94.4 912755.5208 2246255.652 1540400.625 1746796.766 0 0 0 0 271280.8419 0 0 2644114.169 1584422.191 157131.6183 134514.2616 471471.8761 453296.4947 0 0 0 159191.8223 365719.6065 429314.0749 460676.3784 0 0 0 140797.6785 681263.2387 0 555388.5659 0 556465.3646 702914.083 55968.29203 1065107.205 660342.2862 0 0 192160.6361 196455.0404 627900.0468 431238.6533 0 145218.2965 230849.8521 1552151.293 1341645.845 2378178.448 2023622.871 2050317.44 1346151.691 278283.0339 260401.0305 444212.9397 0 0 0 0 677608.4074 0 0 0 0 0 0 210527.7595 408085.3661 413453.1433 0 530485.149 2436131.785 0 242688.9384 330720.3921 336157.7065 0 265603.522 0 0 281192.4943 0 0 436599.7745 0 1506402.521 0 284872.106 0 0 0 358880.1763 0 321233.8859 917870.0167 866955.2298 1639435.943 2332558.986 1501217.196 1541931.871 76708.61229 74821.49599 0 0 1797480.287 124726.4188 0 0 138010.8486 552841.6089 456732.7968 0 699576.7076 338295.9421 329509.7062 0 178066.2617 198873.1829 331739.9131 293143.5205 0 108538.1156 479926.004 239034.8525 0 830251.9555 0 0 1593300.065 1851180.93 399526.6324 623810.1215 425269.7606 51561.46527 1800983.92 99610.44038 438425.0297 0 0 0 398438.0931 0 1199508.574 1194508.849 2165614.364 2034886.226 1483779.406 1572149.252 0 0 0 0 93295.90577 0 0 456292.1491 197917.9355 1432105.462 389792.0021 618143.7033 0 410447.7443 0 0 0 724025.3909 164642.1395 0 0 0 0 210411.6241 0 565268.04 936401.6133 471644.0423 247837.9979 174810.056 0 472236.1614 867384.1484 376122.0668 0 383775.4125 390112.161 392111.0313 219268.6873 1301886.705 1282263.612 2115158.699 2714998.596 - - - - - 110.0924 94.4 4 110.0964_11.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133988.7253 0 0 1368128.541 0 0 0 0 0 0 0 0 120755.6087 0 0 0 0 521997.8775 0 0 0 0 0 118434.1393 82676.00713 0 0 0 17198.55853 16072.7169 0 69480.40829 45667.28296 521690.6867 0 0 0 290702.2045 209872.4932 325836.0402 0 0 418019.0589 56765.41847 0 0 0 0 466404.6773 233710.4009 609551.1322 0 0 0 199444.3384 127709.5989 0 164313.3362 0 0 0 0 0 0 0 0 0 216991.7756 164034.9404 333097.7083 0 22626.8655 207947.0992 0 0 200859.6942 0 187197.0475 111877.1649 226678.25 0 136394.7709 116306.8559 0 116261.592 111412.5309 0 0 0 289482.4655 0 132710.5727 1831294.51 1350423.427 0 0 0 0 0 0 0 0 0 141425.1252 120224.3831 102767.5969 94547.02705 82652.47606 0 206849.3138 0 0 0 0 0 144371.5571 0 137494.5298 90276.89275 120302.5554 125338.9687 0 0 0 125071.3057 0 139942.8209 131902.5939 0 0 96807.35483 99464.36566 69193.18178 59464.02256 0 0 52150.07813 0 0 0 0 0 87032.89102 0 0 0 870371.2701 1214408.611 41027.63137 39199.48848 0 46387.12923 92279.64225 0 0 0 0 0 0 0 0 0 0 0 0 1120207.684 0 0 0 19041.0083 37485.12187 0 0 0 75414.83959 C11520 Cyclohexyl isocyanide;N-Cyclohexylisocyanide;Cyclohexaneisonitrile M+H Unique NA 110.0964 11.8 3 110.1045_11.6 414017.5977 52384.75966 78922.30103 183375.8479 0 0 20474.91138 0 0 0 0 16631.8382 0 22436.25184 161404.6284 313224.9647 0 0 0 121503.9342 110306.8772 133596.3178 211588.1071 35759.07933 0 0 0 128189.9429 0 0 82096.52999 0 0 0 138832.8743 40331.13707 0 0 0 48495.45141 22513.7738 65660.48299 0 35571.35798 43780.51686 0 20571.20547 17722.36019 79116.27976 72583.9255 42839.3004 51027.74463 56150.28938 44011.47532 47928.89489 140383.6579 54245.8865 156571.9977 57251.68226 92859.62272 41533.79897 0 554878.836 309744.0182 139399.7266 47847.58708 41140.37899 127991.3099 43652.68362 35779.09742 47847.58708 99573.08526 37090.09056 41804.41822 24613.994 36146.12668 433741.0259 110473.9764 32424.88319 0 48171.59795 0 100005.5574 48219.65041 39110.27698 0 41249.45045 69536.33172 83419.06869 27350.69599 30572.95665 89335.62313 48905.19884 47262.56745 129743.7755 102856.9751 78928.37565 52546.56651 118209.8367 173086.5376 58527.76739 79495.05319 0 7883.664904 14731.79313 72078.1409 0 197602.0474 177518.0311 30820.7691 337842.1953 0 0 0 172893.6213 135177.299 344535.6717 203747.0677 115334.8265 118894.6096 0 56876.42024 0 27778.35231 0 0 140701.7189 0 0 0 0 0 0 261867.8706 0 0 34838.13039 0 20769.5934 0 32158.82663 36908.39278 152246.7997 132238.5149 0 105885.3826 70349.14882 97846.00888 54873.25946 31896.56987 42008.11022 44075.21505 445981.136 0 0 52987.99911 79378.10075 0 43774.79835 50390.79926 51863.77754 0 0 0 0 38383.74845 76528.95075 41566.34328 44889.65562 62047.06864 51059.46054 156737.5535 82654.33853 123307.7799 155530.0656 34849.35984 0 119845.5216 0 84000.5192 0 77807.55664 0 84158.44677 413034.2562 53531.88749 42505.05057 73968.06917 70839.6354 60562.70135 76972.48931 - - - - - 110.1045 11.6 4 110.3466_152.5 0 1204966.152 2066012.515 1926759.998 0 2526338.749 598530.0215 787185.4786 0 1203986.821 593380.2651 1692713.838 598531.3658 0 848743.7047 0 486001.1364 1226313.366 1735937.053 672125.0491 480347.1505 0 462480.967 491040.6542 486367.7919 564628.7807 594895.8219 532847.7959 1527285.745 0 1043368.717 578353.9358 509686.5741 584873.9671 593295.3007 651321.6789 489181.4755 424066.1273 516108.3765 528651.7379 526661.9758 938261.7586 1333378.987 0 540720.6252 703630.7062 1718167.574 1925740.067 1985586.189 2763205.431 2275584.32 828654.6897 419991.2234 884264.28 526963.411 938688.8747 406234.6739 0 809911.9886 440771.5705 842170.2728 703951.795 860265.1936 0 1226923.755 1213827.668 756827.1803 724230.6977 1062551.151 922576.9677 829418.2379 969289.3357 829347.9967 892957.9327 1071196.35 588520.0919 455625.6391 703848.3843 789274.0752 488238.3813 861738.9587 1009804.216 591994.4312 738708.8457 856327.7826 884582.967 908910.4961 1419144.73 1163659.172 561152.6786 1034250.115 1103545.688 1409963.291 1115250.608 2148837.275 1097722.82 2285213.872 1916415.985 1970400.195 2188454.814 708155.1086 697534.6921 0 833516.5407 1460937.501 792225.5796 478706.9538 1110813.254 1023530.899 350731.0022 481816.5383 0 280033.9915 419659.397 670292.7067 0 618425.6032 697177.8161 725029.5766 540062.4657 961437.8205 663771.669 949473.7523 1269924.293 1133731.807 1371087.248 1063613.043 749287.0855 670756.9139 2041136.113 1206471.463 1100483.973 1524792.822 1570890.877 1707557.632 803189.4558 1081661.445 1008104.059 1387046.718 963863.5043 704377.7233 330359.5515 1858634.935 1799503.526 1359168.796 2105542.352 1487036.086 2279983.449 532555.7379 1047311.213 1198507.673 895294.4889 942580.179 698247.6776 470079.0075 447870.7559 769000.0869 2004533.063 630857.3095 851046.9075 946392.3471 662153.0584 634627.2471 1121605.516 0 732172.8935 338439.7203 705154.5929 627379.0104 447521.982 327812.5502 713429.775 430094.218 461574.7873 636353.2307 1223160.323 604584.5006 635927.4483 1727675.161 1255348.377 816658.8955 1286471.229 656958.7123 504839.1443 567135.029 475328.0048 783346.5181 1703419.975 1588483.081 2450171.193 1205330.624 - - - - - 110.3466 152.5 4 110.514_105.9 617408.8817 1238807.033 562799.5122 436141.5118 1353281.734 884054.8933 586234.9461 931520.5305 812377.5693 318837.2751 434305.0487 911004.3844 791598.5262 1110270.732 545907.1051 898349.708 1195044.852 1027070.885 696986.9687 751760.5782 400660.1636 1132028.43 732886.2666 512496.0004 1086926.323 1049912.963 330376.7592 536989.807 1002473.898 1219984.735 385265.4216 761390.2425 174921.78 683373.7075 561078.8086 1156964.074 1178493.08 565353.2884 542988.9479 893830.1404 541700.187 1021014.642 779752.3289 408960.9257 213331.3207 677388.9835 628573.6669 788989.2024 0 229519.1736 196537.959 413313.9085 1499142.829 1348885.958 1006647.61 1223432.915 1255726.504 1141256.764 1114923.32 1022493.951 1232950.651 935167.6221 655354.9818 754995.9667 818547.5673 1178965.362 900313.1577 918974.4103 647994.3983 691999.5764 1031805.146 506639.2422 1063425.502 1213375.082 738805.6335 301805.1701 870572.8884 971706.0682 507587.0216 331144.9541 594866.2131 619941.709 324873.9211 505335.9554 509043.5939 768814.3324 442193.4761 519387.128 656336.2251 264495.9785 825582.509 781561.4986 565772.1897 350834.9468 822218.1438 205711.1618 680293.7442 463351.1139 623091.0294 510982.6814 1054829.827 1184850.679 865350.2574 605337.9131 989091.2855 509371.6389 778857.6757 728853.9672 862707.0038 915100.3936 821895.961 898368.049 583155.0973 1422387.36 497294.3493 999397.763 545897.4994 364420.5215 887516.6769 805600.5998 1171068.926 952648.551 1145278.9 1025152.708 691780.1617 805297.4569 517156.8826 902835.4985 50208.13196 545048.3179 658722.7136 328837.6452 371662.0145 869753.2652 372095.1847 1012038.632 337856.0513 1276166.093 1129007.562 536431.0518 273623.6918 554141.0799 581035.7661 490200.0426 277212.2175 839037.4856 788933.3031 270568.2441 876564.1897 1035907.243 508800.8774 1033265.151 769795.9402 853666.0615 698148.0962 691945.9321 941327.3459 1026526.574 565552.443 713388.3234 437367.6655 694479.1962 257964.3985 1346773.214 392354.3632 724814.8831 555792.2217 890203.9126 1386889.611 639056.4018 742204.119 489787.625 1349723.315 417459.2727 490296.4946 443476.453 705169.4902 509498.5159 991530.7832 787960.4047 510343.609 759603.4316 505423.5277 503205.9979 1204262.495 763856.1042 715648.8469 701400.1598 401076.356 557496.8512 638349.0225 - - - - - 110.514 105.9 4 110.514_280 1045538.133 485651.1311 1009582.973 388367.9613 1205451.454 849390.2424 918783.351 1044748.617 840914.9876 1073058.074 1208292.87 1516138.471 1165730.416 1773431.831 866329.8332 1856208.351 1511110.208 1303238.57 1336348.673 1603352.796 1310764.446 1146164.426 1340546.265 1184424.58 1456093.564 1492737.171 1244778.853 1143359.405 1861224.015 1142002.67 921266.4058 1649076.673 1485138.502 1188912.22 898712.8546 1121765.872 1809996.486 1466215.323 1329075.05 1487031.1 1419520.79 1631772.841 1010633.421 1206534.098 689686.6193 1128240.46 649631.2974 690187.4859 627499.9411 293965.0503 307001.2343 297922.7644 1534013.432 1159331.685 1664250.221 1353227.007 1082373.87 1107907.044 1432778.57 1599470.447 1164635.801 1732254.266 1391093.833 504232.5294 813627.6261 1283925.737 1288640.078 1519094.814 1281350.957 1560515.399 1512229.671 1292181.893 1428755.52 1192815.063 1048092.766 1518973.978 1552346.708 1302042.632 998040.5222 1339746.12 1957440.364 2002449.833 1623376.558 1178326.745 1512696.855 1756908.573 1080143.682 1321830.5 1079031.574 1656127.897 1505739.68 1457619.75 973590.3007 1465130.871 484956.1048 179306.7331 370130.7606 223872.2076 416748.7019 70836.43389 1048395.752 1334365.493 1429015.368 1204438.47 1123377.647 1555690.839 1851171.88 1959062.747 1408425.061 1567118.622 1143278.621 1110914.613 1469665.314 1580932.449 938297.1602 917522.8162 1283408.422 1481172.787 1604787.174 1486981.913 1223103.361 1270244.619 1185622.419 1752587.909 1441994.42 967934.2094 1352005.139 1814919.875 1414582.606 1420436.401 835972.42 1103366.251 1324483.618 1349206.352 1454070.441 1388292.88 1412275.179 1454193.013 1308686.84 1162465.247 1236228.57 1598166.5 661061.4772 351665.4773 132962.7433 481158.1968 268368.9321 0 1335876.105 1548856.697 1418442.304 1949097.85 1367504.478 1555131.999 1708161.094 1050588.478 1406588.998 1841818.704 1461962.098 1180385.169 1582203.275 1283182.33 1119925.087 791618.778 1238233.936 1026803.766 1706042.671 1162342.509 1620432.803 1440085.798 1113997.687 1147860.699 1213090.129 762282.2193 1556973.895 1397529.739 1407264.621 1592133.222 1214121.128 1562870.279 1510021.051 1462718.064 1545955.028 1161918.376 1482643.726 1107373.736 1558702.564 280704.6663 125181.9667 250383.8197 1361003.47 - - - - - 110.514 280 4 110.5141_18.6 58994.02152 70754.39645 74474.67767 68616.08927 77794.43259 87441.87399 81481.37157 75966.69057 85036.19978 67957.84212 94342.87928 73695.43383 172188.2068 122614.3744 81514.08471 162974.634 225229.2131 79058.71169 130430.2991 110670.5122 108702.0618 77764.23584 94754.30996 68275.11766 91343.7551 72300.09246 85425.8217 85435.67759 64387.91553 76763.75888 62468.95417 76391.12263 107631.1257 69880.36837 79371.37384 112658.4648 101464.2789 80941.60471 85048.15266 58270.76748 68607.07219 81257.62206 80661.2363 174059.7761 80431.8249 65823.51923 61542.50119 63344.86955 71669.52565 76172.07535 72480.80608 64586.90895 115523.3696 144840.4577 158136.5849 100999.4994 89287.6994 76883.23364 48631.87793 151500.9837 83118.43146 58708.69731 130432.7688 148856.1502 42666.83181 147070.4153 136662.3385 73624.5287 86464.37288 66133.84907 63426.70387 61422.67671 108932.3917 95553.85211 75629.35988 75328.25329 116007.3914 227951.906 78020.92608 72885.43062 53858.831 54765.36685 80383.54746 100100.6018 57633.31664 139347.3731 92564.49485 88477.6463 57038.74169 89742.37437 59443.97628 105003.9356 83267.97972 79648.6705 99754.87192 79276.00588 43791.65989 85956.92101 73199.18912 59622.24287 114002.1361 191481.0547 61995.85004 80267.96258 105473.3068 82207.29397 102489.2196 81315.97141 127853.4188 83414.6999 112423.3457 56663.6375 96172.43179 74399.00471 98761.82143 114042.2564 99065.97712 47122.58248 47284.69041 66295.77659 106875.8929 164622.6432 155392.792 114082.3768 40005.55615 81112.11661 67053.1839 96084.05857 101668.9209 80590.00978 102509.822 75807.01243 64053.91601 47594.80994 84583.61197 49715.76728 49882.75472 74693.40139 63225.48482 119836.3952 142341.7478 62955.48565 98293.9313 87789.4455 89578.05446 39354.80986 79173.31497 59198.27259 118244.4933 123410.2758 62509.97832 89543.04368 93201.64118 80354.11407 43444.60124 80696.44898 85288.06574 41808.11508 172070.2491 88376.4848 45340.82903 121316.9633 112297.2075 60577.29557 104964.0635 82602.36011 111615.9554 147679.0295 78902.75078 92929.36816 54480.20267 39532.52781 79268.43964 71747.32468 57891.58994 52059.36515 93960.92975 107854.2587 113357.8192 103915.9832 74332.77915 72079.97624 168579.6862 107830.9047 94630.22012 103668.2034 131825.6766 110891.4129 65062.96509 69938.24704 144002.7741 - - - - - 110.5141 18.6 4 110.5186_16.8 711837.8152 342741.1032 395041.3427 272274.2706 275017.2701 206668.6159 175093.0562 157488.4136 179308.3331 145281.9364 120136.5415 102003.7873 180316.4788 82915.03298 124186.8759 112593.3853 132732.0757 135421.6353 72588.75116 94600.42538 74463.76902 84741.23381 138551.8427 87666.55754 116071.9687 104354.2165 77128.36542 57637.61019 93859.10914 65253.99192 100246.9289 76050.3226 108685.6188 61585.133 59841.7732 38442.90067 53903.66189 79316.99574 59773.91013 61715.49667 125172.6471 62090.13042 143040.6058 58725.6383 58819.3892 59690.69927 54063.79655 54724.12089 71524.76173 109211.7385 75271.08832 90951.16181 148859.994 182613.3384 126993.258 68381.15861 130570.1725 263538.5047 283225.8087 106760.0516 170195.4499 273994.208 143850.7818 487719.201 156586.8813 124542.2673 78930.16671 93281.69185 81395.08345 213951.8999 100967.4972 174967.9186 61010.08272 66721.16948 64335.63141 54418.8675 195064.6494 57199.21003 31282.07271 273123.8278 100504.4549 63786.94373 87668.78397 184401.4475 57699.85272 114575.3695 96518.80991 44807.08481 36267.61053 67829.68571 53357.00365 198384.9758 102420.684 109727.0036 51967.87684 46762.3069 137281.8483 42868.90468 60264.01644 79772.76086 93892.42888 79429.97426 140621.9621 56671.95301 278514.4149 91412.45939 75414.00678 94697.06155 79648.46801 86834.55739 112455.2393 91808.88817 84090.95622 186130.1545 479438.3898 76273.58998 65232.45967 63065.18483 102445.7396 117022.6745 84418.04267 58468.31181 151880.2778 80952.23461 117202.5721 82087.87878 108658.4197 236313.7207 90222.51887 324239.1386 161526.0573 174293.55 98939.37285 90804.07858 158301.6391 143236.037 60152.80705 170737.466 156573.9684 118281.3032 139656.4029 124598.6509 177092.7558 57133.14491 59653.67312 64716.46322 81493.21446 68206.47796 83303.51734 46697.69963 113337.4524 290260.7124 60494.02062 56775.97082 287703.2053 369556.2115 140492.3948 82808.70921 119061.0925 284344.1809 172303.8852 97769.56653 202619.3696 84097.04741 133724.0266 122236.0115 85731.23213 94664.93504 78791.13874 173470.8177 114303.9057 46327.09274 93663.33795 49512.39512 108843.045 197547.4865 72655.35817 249846.19 284680.8422 55142.58482 112438.8904 92425.31922 151917.3109 148541.114 155245.5845 109810.2971 255015.1179 63201.6874 43982.84436 118295.9171 87756.79052 - - - - - 110.5186 16.8 4 110.5186_252.9 16598472.18 8168323.401 6615371.618 0 0 2685497.643 2916115.038 6687934.897 9223047.781 0 2869228.164 0 3034962.707 3076156.057 11204105.94 6632244.4 15848836.47 3417896.203 8671382.981 0 5035438.419 16034976.8 925734.5358 14810511.26 11218972.3 0 4463200.556 0 0 3243979.162 10912339.65 6197728.061 12241241.46 11189963.59 4370919.473 0 7737460.118 2498036.643 11300513.07 1622031.157 527383.7634 16454788.45 6561663.427 0 0 462059.7366 0 7959752.968 0 1396694.463 1128516.772 7007187.672 7284971.52 2719479.043 1843113.216 5702451.22 5748961.627 4569515.21 3195755.024 1314717.537 6921100.118 6101061.848 6379664.386 34744614.94 2300817.64 4835658.816 8252359.565 11505803.29 2922823.033 11588829.02 2242330.894 9973243.821 1035260.982 1200952.038 1244050.265 1417389.883 1857265.274 1114755.261 1013122.321 3439758.673 6207149.616 8876756.045 4925170.218 2280373.402 4340298.542 11019113.16 2489668.938 1198899.155 1069275.509 3504954.723 1184764.923 6741875.072 4305530.794 3871637.09 1143181.565 964871.7922 1941324.577 972208.2982 2456571.591 1735309.032 1050169.717 873630.4388 13240823.39 6665786.609 1405559.673 9846096.604 18716133.59 14962748.7 8764460.72 1592486.575 14537833.25 3238084.974 11464561.35 2322189.839 1889681.103 1352479.954 3449447.093 1498580.11 2286829.177 1989648.752 932586.4977 1263605.021 4206724.422 4085174.9 6899793.661 1998662.207 3109446.789 13164109.87 4870093.115 3050812.251 1417651.232 1542159.968 11657668.76 1792702.608 1909426.484 1315011.178 935871.573 2436196.401 2482036.457 4422613.01 3616378.47 5866678.483 2994150.669 1153920.561 1790100.495 3692612.386 1382486.499 1411825.438 2734407.211 3495964.897 18803514.2 2413929.128 1116644.852 7747528.305 5823603.08 1572962.86 2331536.992 16949474.48 4560919.128 4321984.414 4950940.521 3560672.943 1739242.272 7707945.73 4358021.222 4439409.257 1370792.005 1103436.904 1157240.105 1597485.083 5082536.376 1637949.115 1334272.042 5902956.948 1661777.207 8198317.384 7705058.39 1414996.087 14137397.9 1421860.417 6600889.746 3921499.137 8114393.478 1715519.666 3854709.165 2394716.051 2006207.649 1385552.356 1407568.848 17292553.75 1335096.93 - - - - - 110.5186 252.9 4 110.935_79.5 0 887071.0413 2542946.428 2581577.692 4176257.091 2809996.202 3457788.514 1189903.141 3012252.06 725968.0483 3521932.785 3890287.68 735288.1249 1044125.672 2078982.555 5948850.852 313327.8794 1444289.081 1378936.196 3397271.299 0 3829574.721 2309332.837 4014962.343 3833096.016 2332433.298 487677.7742 2699249.294 2621834.542 2726939.749 2529519.388 980285.1578 2032594.733 1677331.567 1257339.676 1719140.492 1509137.958 1673455.889 5249221.985 4282129.493 2348633.337 4145272.812 3465063.951 2695513.704 2919036.383 2818793.373 649695.8533 2810112.018 3587396.632 1024393.26 1286129.393 1172041.746 1903089.877 3252735.95 1640329.298 3060480.411 3324602.778 2288853.47 561622.6053 5603262.513 4636962.755 980523.393 0 3767682.966 2630888.757 2288771.515 3049233.033 1401452.169 5495284.701 1531097.731 2118833.575 2191761.273 2202303.957 1713891.946 4791800.573 1903866.8 2267979.614 1582349.401 2063316.072 3152350.626 5007719.151 4079513.042 5314719.432 3501570.691 2681292.724 2176716.202 3920295.564 1661426.256 4267896.591 2273456.984 2234656.364 4179997.5 98865.1963 2574747.894 2418577.469 3375891.493 385261.495 406700.4797 1311994.887 2591918.744 2194470.039 0 6136587.705 1776916.913 1998273.799 3789256.803 2867303.34 3635268.742 5719977.111 3856447.459 1995247.921 1405403.178 1615930.24 4743381.741 0 1860939.532 3753089.855 3370042.639 2384622.793 4567957.871 1942054.864 2357928.535 3795366.822 3286447.402 2787275.444 2510101.633 4325941.192 4045570.85 4039329.272 3481832.105 921611.514 3185671.567 3593704.643 3809689.938 1950024.012 3800248.446 2003975.606 4435382.126 3154885.796 2893207.487 1288995.207 2409849.595 706593.3725 0 691525.0637 1942424.559 1027778.298 1666207.503 1415225.602 661788.0234 3771446.2 1643969.363 3382108.669 1396828.14 2551261.24 2335659.632 911693.6347 6086379.579 1269417.885 2593648.01 2295325.669 3920712.052 2839225.718 2592506.068 7345189.984 3124229.885 2419906.659 1268905.588 1043778.149 2222981.667 2621141.718 2136986.575 669642.5564 2261487.178 5401086.562 4891739.169 2617514.541 2562099.089 3571414.599 2203011.643 3153974.393 3064714.764 1860677.243 2515504.349 2073141.741 1339710.114 1746070.28 942114.8295 809146.8487 670164.4171 699435.1405 C18902 Methylselenic acid;Methylseleninate M+H-H2O Unique NA 110.935 79.5 4 110.9988_107.6 364643.4302 357368.8535 0 0 346116.6718 355064.2692 589283.274 878947.7941 700274.6421 428449.6552 442198.063 499144.976 381241.3198 394041.0396 635221.6467 310160.274 438580.7933 752550.1334 955280.0696 417160.1216 398971.2388 600066.6046 623239.0289 753473.676 284853.5458 320264.0696 635292.9326 384814.8902 269596.4165 0 343329.6872 566765.7275 564084.6952 428041.9586 316876.2819 762676.0228 863107.683 1022117.409 633739.7794 791399.2239 555525.0199 298056.0797 325696.9318 203039.3381 65928.77815 431786.2978 0 0 0 131805.5317 0 0 1021409.328 659086.3528 725127.3277 848747.4422 624863.8144 863194.8689 865138.6831 697051.9285 936621.4131 800750.1817 637134.354 938563.0693 589733.957 864340.5015 848269.2731 589713.3011 407481.2511 478563.5029 443662.0938 472316.4753 532153.8925 403039.9206 419556.3303 267265.4945 361253.0003 395538.4314 365648.7028 377981.8268 373861.1255 391177.8748 271133.3921 193697.4418 409184.9018 781452.314 390637.1214 353233.88 404436.8155 212465.3464 346301.8159 302987.8992 310226.1025 215434.2492 191223.3562 0 329076.0142 219832.6886 0 0 1015298.238 1300166.895 415167.3128 803879.0889 262080.0509 754293.6324 709697.1213 566109.304 484651.5133 486145.4057 439965.8055 738684.2164 328620.7616 427430.9438 518423.0689 477864.072 611717.3174 587650.6015 391201.3224 524567.3234 898151.4668 874773.4462 660807.0347 503067.8937 287519.6067 398130.7502 459235.3186 318680.7947 67722.64595 63646.90455 80159.81603 451939.3956 87676.91032 635018.8838 358776.515 553633.9068 538414.0435 400238.0972 318654.7031 315799.8031 365220.8222 400401.9278 591799.1565 425764.1191 52270.38595 0 0 0 691090.432 713177.9155 828263.7736 721454.9503 582411.216 744310.761 382991.6245 309192.9248 436222.8891 259192.5227 454834.4717 361711.3503 0 272093.2915 0 0 0 998320.0618 424525.8464 699324.1294 701464.672 235104.6343 220053.1973 341533.1417 598447.262 233327.5991 275290.5372 646890.7586 274688.6741 563801.2535 523885.9055 337518.1561 367219.2479 413070.197 474035.7666 541164.9648 596434.3014 409207.9048 403389.7602 378532.3295 0 0 450213.9778 - - - - - 110.9988 107.6 4 110.9989_287 718939.9186 0 0 0 398349.7986 516501.4508 771601.4082 910362.4667 1003135.849 568238.4832 758509.9455 627976.3908 592325.9908 799432.8433 904508.215 818112.4555 1040475.751 970354.4688 917798.9785 1053516.698 906761.1137 648269.0414 904677.9794 797834.573 910893.8433 270301.7061 556099.7718 683853.0538 694173.9052 408326.0144 898925.8624 926917.1246 716288.2804 562462.6268 526537.9813 567051.6502 327468.8551 961286.838 866535.0782 585586.4794 491644.6204 1140577.438 617544.7093 656696.2599 763217.5279 443112.8239 0 0 0 30754.35156 0 0 568127.825 477425.5384 766087.8499 1002488.579 830379.4406 793322.6614 807683.9377 699033.4354 1086521.335 1016417.606 816706.4006 1042499.522 610692.7469 397106.5886 778384.5909 1508990.907 558777.449 1630582.884 634365.9231 872397.2052 427415.3254 187024.8715 721588.3794 584322.087 747493.1671 665636.5614 618130.7587 0 880536.7985 1078469.44 1016324.016 606555.7039 530299.4448 977129.7354 785269.0327 569634.2841 352267.4196 574508.2651 563635.8316 745225.8526 784742.1533 483606.6655 280421.349 0 373184.8779 44429.27092 0 0 914966.9633 869357.4027 1379351.293 813707.3438 578283.1584 1132114.728 894845.2618 1061903.494 815351.88 504684.2782 957122.6709 579107.2247 703266.7657 574256.9873 369799.9418 378977.9578 686739.0134 425738.6937 913543.4423 481937.3673 769996.0292 654098.4027 622104.4902 703268.4005 622102.8555 562682.4603 738532.7494 1131648.504 539998.6498 304482.7563 439458.3105 771437.8591 922704.4571 424827.4964 1004673.634 704772.3501 771847.8489 765080.7295 1080051.262 1178142.125 832112.7445 1012372.875 825427.525 204827.1317 0 0 0 0 835791.3805 940243.9134 1649882.478 1259648.849 533951.8137 1121498.882 895908.8922 489553.5189 849150.1794 286378.076 904795.0131 941581.4088 619066.8694 902032.0676 0 0 0 1130110.817 890993.2993 757306.5863 914059.8779 459285.4218 463089.0155 640949.649 781269.7647 281749.9067 288194.6106 552642.6441 469844.9265 442709.9926 1018346.823 458934.0516 755279.1399 581685.6573 918810.3312 443230.9898 922054.784 514894.3557 682411.3326 0 0 0 427224.5739 - - - - - 110.9989 287 4 111.0063_109.5 0 0 0 1567171.531 1522588.022 1237109.295 0 0 177137.862 1183132.149 1612032.502 329918.3716 1345130.358 0 0 952577.7489 1947797.142 0 0 451219.8556 0 2311989.007 817134.7578 0 1855382.774 2120401.085 0 1316976.702 0 0 1312900.857 522263.5475 969842.008 0 1190886.104 687746.0467 1486933.213 1007079.68 683227.1847 0 1249149.211 1121430.899 2505849.7 2070600.299 1874824.191 1497574.567 1426939.282 1476719.013 0 0 948017.3298 0 0 0 0 0 0 0 0 0 0 0 2083904.835 0 0 0 0 0 0 0 0 0 0 0 935524.4952 1499285.696 0 0 0 0 0 0 1415480.773 1222019.557 3323494.444 1251814.664 0 988667.5116 0 1571921.512 0 1053416.328 921163.0058 947140.4911 703605.1944 0 0 0 502379.0791 0 0 0 1543284.639 1423523.818 1862054.043 0 0 2330672.305 1203516.681 1154796.144 897599.1738 0 2313415.648 1191424.965 0 0 0 1247029.429 1451140.317 954690.5917 0 0 1295906.65 1013987.931 1014950.184 1485313.213 928332.6482 1045291.132 2962152.546 1835384.002 1351820.306 913908.1026 1760291.542 761715.8837 1920424.169 1225629.815 903387.5835 1168175.101 1639337.708 1420527.034 939188.8667 1368398.666 0 0 0 0 594032.3276 650143.192 0 0 960230.626 0 0 0 1757755.833 1887913.475 0 2026830.917 0 877069.5886 1649851.96 1429125.826 1668528.197 1326882.196 0 1204775.818 1542092.283 0 99111.07644 1990839.214 1627224.773 1588315.626 0 1301337.757 2358330.686 2501709.606 2036979.065 580927.0964 1992039.703 1611514.428 2047517.864 1242731.506 922369.7287 0 576646.0083 643453.4651 519973.6772 452100.5442 429666.0031 0 0 C00022;C00222;C12069;C20363 Pyruvate;Pyruvic acid;2-Oxopropanoate;2-Oxopropanoic acid;Pyroracemic acid;3-Oxopropanoate;Malonate semialdehyde;3-Hydroxypropenoate;Ethylene carbonate;13-Dioxolan-2-one M+Na;M+Na;M+Na;M+Na Multiple InChIKey=LCTONWCANYUPML-UHFFFAOYSA-N;InChIKey=OAKURXIZZOAYBC-UHFFFAOYSA-N;NA;NA 111.0063 109.5 4;4;4;4 111.0095_113.6 0 7666424.722 6335848.635 5938047.845 96408027.69 96935448.04 19611771.1 49362978.39 61580382.63 101862396.8 82312567.7 72980638.33 78550130.51 68772428.79 31600074.91 92182739.7 57062141.01 23961681.13 53190451.02 34439218.93 62152886.68 117002575.2 31434131.55 30933451.94 91740149.61 91185314.87 39345412.49 51353031.42 63013281.68 55363773.25 51048480.38 45551597.48 83537954.18 50292373.63 66577276.19 76677063.58 64241830.49 62355241.51 30281566.47 39508954.08 40429081.1 86582767.91 89516248.84 64030877.02 83735542.51 92042808.98 8823243.891 7136667.515 10379903.75 13384809.31 12324177.76 13251715.96 26594547.83 27298971.04 68781251.63 30938886.18 36640350.02 48736394.13 46986776.94 55017519.32 24288474.6 34521725.32 77994182.25 36748030.8 57621983.17 36049608.24 41549902.31 52395923.06 60629207.56 54817144.44 41789184.06 69444459.8 22545470.18 21450539.15 50766475.85 105542829.5 52223758.61 28232910.01 47021292 64373271.66 37714008.26 44334582.03 86109985.95 128777057.4 57975504.73 114907182.1 80508382 60323640.41 51009726.57 136464674.2 47830600.51 73086940.52 99425734.89 90871015.09 11865323.6 11947363.09 13543812.11 8368444.811 9177537.452 9573156.277 16147229.26 15805369.1 86867888.26 30748884.79 72822735.7 43805685.87 50155951.84 54294086.63 58584683.9 48498476.53 66160680.88 34991051.13 104991489.6 58293924.19 31408768.64 40972498.42 41710742.23 54031169.57 62930693.93 55010211.83 14535749.84 13036379.79 58507982.14 49099641.83 103414911.5 108404834.5 52015223.53 66532255.82 135710057.6 111519730.3 100776316.4 64443063.63 89382609.11 45439711.4 100316125.4 45955226.37 43094699.52 51950881.05 66556455 63372972.68 61118001.6 56889432.1 8605933.35 7560869.483 7775888.702 13378566.76 14392374.58 14479496.44 15915380.61 16872930.66 72223502.3 21659040.9 26295068.81 25817338.02 59715421.65 86441026.17 51973639.73 67619521.45 42512918.18 70166714.85 92282668.88 109052839.8 86419995.51 76368618.93 62409917.79 80157952.95 47324251.48 16493809.29 15326672.01 88432699.26 85935782.97 52612395.61 21317894.99 76287080.89 97837335.64 125870153.4 82297139.54 49808648.46 76978866.82 66059470.44 82121038.16 64972028.34 48420377.88 37148924.39 55518759.12 51771481.17 51583318.49 15514843.89 14846308.94 14888148 13216830.5 C00026;C03716;C05406;C06030;C06316 2-Oxoglutarate;Oxoglutaric acid;2-Ketoglutaric acid;alpha-Ketoglutaric acid;Oxaloacetate 4-methyl ester;5-Hydroxy-24-dioxopentanoate;Methyloxaloacetate;Dehydro-D-arabinono-14-lactone;(5R)-34-Dihydroxy-5-(hydroxymethyl)furan-2(5H)-one M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple InChIKey=KPGXRSRHYNQIFN-UHFFFAOYSA-N;NA;NA;NA;NA 111.0095 113.6 4;4;4;4;4 111.0121_112.6 0 0 8341411.188 8810144.375 24917862.81 24544921.07 5059199.409 11851316.24 14593267.43 24672338.68 20905731.84 17499259.38 20450653.19 16712405.51 7683871.92 22031476.51 12867533.32 0 13408232.64 8421727.097 15479221.54 29703134.88 7585059.217 7055515.48 23577902.86 22922017.47 9343433.799 11994731.56 14159298.65 12615973.46 11797164.39 10313582.68 21360572.58 11816703.43 15871853.53 18161032.95 15693549.63 14721261.14 6878152.77 9254726.068 9101951.758 20596936.33 21689193.62 15115688.02 23333013.33 24993260.47 8733709.691 9027098.603 10861447.2 3962207.727 5078264.08 5169021.391 7833826.983 7660951.547 16042763.17 7754242.955 9719239.301 12162928.71 12465407.34 13630063.82 6091117.252 9080296.973 17750602.92 8888116.132 13537963.77 8567195.462 10666389.36 14098264.81 14542825.12 14423384.77 10677302.34 17560725.42 6132835.068 5849919.684 13147381.92 25174057.36 13364201.58 7583548.392 11881550.52 16855153.84 9255646.813 11104576.89 21323546.54 31768880.26 15286561.98 30206650.71 19946701.68 15513656.48 13109692.93 33301562.79 12207683.38 19004821.04 26033198.35 23611605.05 3196187.686 3351449.985 3251750.724 2214137.772 3117799.404 3047855.957 4636161.677 4616693.719 21996865.11 7968250.265 18457396.78 11250061.16 13130167.67 13656841.44 14945854.46 12544364.57 16775668.19 9058758.3 26181513.28 14504987.28 8197695.397 10504282.68 10270020.51 14070281.44 16178300.37 14334139.12 4207326.867 3745886.78 15078314.15 12497245.82 25481820.68 27153044.24 12990221.78 16777474.79 33463775.33 27415996.78 24937528.13 16053434.17 22671275.71 11596140.38 24995942.73 12030144.23 11325247.73 13597765.75 17081019.65 16176647.99 15451332.12 14567682.54 2469283.947 2124768.607 2068629.938 3757320.878 4943572.168 5190086.532 4344572.587 4706641.881 18525010.63 5828450.332 6719907.356 6092848.61 14886770.21 21598742.74 12844318.01 16333605.18 10837276.69 18005419.41 22726208.52 27258650.36 24949863.27 19558903.24 14817254.48 19978602.61 11966815.91 4337027.02 4191087.637 22143291.77 21516918.41 13285346.12 5772144.555 18881382.22 24016031.36 31046741.21 20518461.98 12812388.17 18822773.26 16830215.56 20786200.96 16309198.16 12575587.98 9494541.643 13853893.32 12702531.91 13373962.08 4776482.192 4885015.121 4547008.716 3096541.788 C19181 Methyl methanesulfonate;MMS M+H Unique NA 111.0121 112.6 2 111.0127_284.9 464429.8053 1064603.672 790398.7015 648587.4641 973809.7114 0 0 498699.5289 766451.2161 833926.1414 977280.899 982015.7959 739230.028 627628.5198 0 0 917673.8773 327993.7101 653721.3438 706413.5945 754979.5765 668238.3137 878013.2031 0 0 0 503334.4672 0 482433.7713 0 0 483095.7837 544012.1162 618631.2794 0 0 0 0 0 0 515958.4268 861953.4427 0 625353.1864 0 0 0 289688.7994 0 0 219516.8818 183360.3393 545971.0525 462214.4861 984704.2619 825443.5385 397270.9945 0 644240.7126 771328.5191 0 1058413.868 0 1246162.361 436870.4665 769519.0708 479956.8597 1045532.853 606057.3916 966993.7868 677412.4716 660146.1211 440439.0618 509505.3403 562345.4733 582688.4469 0 650228.5074 680975.6337 500112.9995 715365.3176 559448.3229 0 0 0 911271.7515 775050.4723 750182.3005 571186.2514 805278.1096 631333.4079 627450.3851 916163.2561 685270.3568 274434.0946 436037.952 254460.9327 0 393188.1181 174206.1777 0 360137.4699 1138312.172 0 760495.2375 637966.3099 702489.411 1034214.143 994242.1564 629976.4949 735903.6027 965636.5848 930363.7769 800486.3477 522555.0717 553061.8622 406889.5424 778683.9625 903524.4208 773293.1047 713825.5304 469980.8123 0 621156.7781 0 892041.18 572893.728 945921.5452 902528.2738 793986.1142 0 631074.3205 622813.9306 613971.303 0 548633.2586 445930.7058 912979.0133 732893.7655 1235397.221 685177.5454 693335.31 253604.8349 248104.7247 162062.3101 250234.8315 181983.7627 545504.7643 638415.9913 613084.5852 1004762.512 779828.7841 491859.4939 1002727.227 666804.9402 638313.4167 0 893525.3121 935701.7195 689279.8495 720431.3368 861464.8089 222010.0019 257926.2833 215704.1275 831951.2324 1135916.822 583582.9073 577742.9266 0 850285.0011 813369.6435 313779.9842 827735.8278 0 789931.9692 964464.245 0 863747.5034 0 1141517.188 542076.517 451727.808 716050.9923 714196.8543 679348.3743 914602.9506 0 116780.7998 386498.9963 364908.69 - - - - - 111.0127 284.9 4 111.0176_163.6 1749997.075 2920996.471 4242724.528 0 2576364.068 0 0 0 0 2460068.312 1877257.755 2167297.309 2371373.998 0 0 0 0 0 0 1797110.63 2396611.886 1725255.51 0 1128465.97 0 0 0 0 0 0 0 0 1692671.106 0 0 2145214.06 0 0 0 2061369.82 1518885.947 0 0 0 2598512.312 0 4077556.682 0 4850141.867 4455537.441 4460421.099 4544184.076 1048104.883 1582864.28 0 2596897.33 0 1697693.939 0 2435777.148 0 0 0 0 4009016.259 2067289.689 3063516.168 0 1930101.786 1722910.152 2423416.487 2228840.294 2259198.804 2237513.988 2080177.666 2008749.487 1691359.582 2019706.546 2406741.946 1843076.86 2015373.366 1565176.219 2277176.58 1754545.648 1527490.291 1821843.698 2093327.758 2355262.609 2717231.19 2083013.825 1696387.615 2053569.045 1723769.453 1027189.809 2269405.808 2311363.344 3073513.75 4017897.214 4245747.816 3706587.353 1411904.091 2373638.586 1600822.666 2380192.381 2089848.714 0 1768384.703 0 0 1239290.137 2731007.307 2605243.085 1734861.394 2040185.506 2538821.218 3081465.631 2325195.529 2276873.07 0 2584786.834 0 1302753.971 2053044.115 1508894.429 3244108.728 1246135.443 2558190.294 2068526.917 0 3367575.208 0 1301030.865 0 0 0 2723123.345 1808365.769 0 1817112.282 0 0 0 3784895.261 3376291.372 3939997.22 3705622.315 2963075.889 4254558.417 1577947.755 2545527.26 1110079.958 3467007.367 3371897.376 0 0 2343122.43 2841308.836 1851457.806 2760710.305 0 2040505.304 1553102.428 0 2021742.248 0 0 3359203.508 1938565.816 0 1192057.938 0 2440398.538 2833879.332 1699015.614 1450944.649 2229092.206 1702715.625 2422649.422 0 2148125.431 1561452.542 2497489.603 0 2283975.956 1030261.457 2274953.592 2613139.632 4395406.396 3717246.011 3434285.411 2112045.545 - - - - - 111.0176 163.6 4 111.0202_223.3 334936551.8 122875119.1 57185068.44 31020705.19 117014741.5 129431001 207792811.3 96174249.85 31345137.81 193162593.6 271624765.8 228701735 30883573 85309234.31 215615165.9 121998602.9 79492905.66 60291891.68 341438678.1 261272805.4 160553625.5 198845906.5 242109218.1 238306802.9 313530275.7 78936484.26 373212065.3 225625959.6 123881530.1 165995839.7 230480081.4 186034410.2 77992468.67 204143852.8 285381206.9 200827193.2 64342527.67 45648430.67 230555578 84643335.51 356244228.5 448953936.9 109256662.1 90036413.46 306680419.2 78903651.03 189107595 431243043.8 249263934.1 143177042.4 202270173.9 266979265.6 244745031 193578677.3 50932433.35 178009595.2 221003282.6 138796645.3 125253000.9 158937906.4 355250564.6 34017306.41 458143313.1 334877532.6 181408323.7 222641250.3 185220974.4 150257267.1 212155374.4 112780780 54032973.84 469721238.2 122450839.3 314666948.2 214601579.3 209441810.5 63596722.55 216351473.2 239265366 162532383.8 159631371.8 227426622.4 117577878.8 244846566.9 104382340.3 69125827.15 309186946 260772311.5 130865545 67216941.82 138262744.1 148131022.6 22775070.99 76083357.74 213961087.2 100577707.1 354365028.8 34095328.93 80025505.65 92878142.84 295052577.1 231983061.3 240241875.4 207356913.8 179139217.1 405823369.8 205304227.3 24375866.12 135528930.9 224516360.5 0 380056121.4 194080663.3 297411645.5 327416451.7 249191414.3 245775001.6 348221966 196788727.4 256716366.9 258459751.5 322409767.2 73219746.6 63559320.5 216686013.4 237234988.1 232662084.2 0 250989408.4 0 328276162.7 226104243.4 0 202326308.8 181367072.3 346868869.5 383341545.5 226243690 93490913.27 272046871 0 283253486.6 188885509.4 132836860.8 0 63136688.26 0 0 109387524 342756470 505265899.4 342814206.3 315321040.1 59057779.86 82270432.65 324533959.7 240208131.7 118860825 195702437.7 233626973.6 195332163.5 219022062.9 225947763.5 0 36624187.16 161030054.4 332677907.7 317212780.8 158845470.8 517932311.2 313838525.6 323324631.8 315874170.3 237508428.9 162487986.8 168859444.7 222531598.6 170129947.5 0 328917463.9 145817079.7 236927666.7 396254342.2 298055554.6 184373303.7 314061889.4 0 0 90110287.77 130164739.1 286983553.6 C18401;C18676;C19406 Fosetyl;alpha-Chlorohydrin;3-Monochloro-12-propanediol;Dimethyl hydrogen phosphite M+H;M+H;M+H Multiple NA;InChIKey=SSZWWUDQMAHNAQ-UHFFFAOYNA-N;NA 111.0202 223.3 3;3;3 111.0276_110.2 1519302.372 0 0 0 384043.5831 0 476050.6782 567793.5798 811134.6709 497455.3095 459262.1246 0 688387.0405 629069.1992 253557.6296 0 684339.6799 371215.8844 286004.4625 491635.8952 1235333.806 0 471959.4801 322742.8303 386142.5176 759774.3397 614383.2333 259387.5648 334143.914 0 509721.4511 420938.3043 591376.3452 513092.9852 567005.9679 0 0 289061.6825 264676.4005 629397.6874 350659.9451 457176.6336 920135.9168 447827.5783 213759.5577 0 0 0 0 0 0 0 1329442.161 1122058.048 790634.8177 747358.4571 806996.4979 595352.5054 459592.4129 0 568096.3294 775300.3368 682938.1219 1101035.591 702572.3551 641352.6934 586231.3997 546593.2284 461110.8341 433106.026 454081.2871 635475.9314 595906.9272 592301.0159 366896.0261 379647.1838 291140.1531 429387.8199 263314.0944 493052.7419 406606.6194 388339.996 186206.0725 445816.4972 331479.7601 1113685.304 262048.4722 303154.3421 319579.7645 420951.604 503443.8098 516542.7017 134101.8204 196685.837 0 0 0 213956.8934 0 0 552613.5939 610550.2216 185343.9689 446643.0032 279366.4631 461940.6887 340475.882 599925.6163 286869.7019 639691.1474 284994.4901 617034.5315 291255.7599 943142.3821 312899.0279 399756.3317 0 329486.9181 356686.6569 368692.5565 537551.7051 553869.7147 513315.2712 316066.4375 0 304002.1369 390987.0061 245292.1439 1268680.573 398917.9877 796521.2752 329683.0499 152193.3031 367129.4814 0 347257.3796 796335.3087 340253.4398 1253842.323 649370.3732 820649.6771 315024.9854 567443.473 0 0 0 0 0 383856.6763 429724.2109 271708.6374 409065.3775 367038.54 412092.8985 915354.8208 1019769.463 292858.2306 234634.6277 281346.9028 983031.4145 0 576785.7313 0 0 0 0 261535.8333 501116.0906 498463.9561 189181.5421 739494.2404 246803.6074 400988.7634 1289888.087 1277497.794 1380281.972 235449.6179 0 422567.1969 414697.8677 617560.3938 508760.8409 345193.5628 0 274399.2296 924693.0431 265609.6957 0 0 0 330253.5682 C11072;C18812 THTA;2-Tetrahydrothiopheneacetic acid;Thidiazuron M+H-2H2O;M+2H Multiple NA;NA 111.0276 110.2 4;4 111.0277_282.3 0 0 0 0 618226.9013 0 761188.1259 598358.2951 1082141.871 490200.3625 454726.5988 0 786046.0378 251636.4708 847468.9606 0 516815.5316 634882.0745 0 368505.3035 852658.577 0 440908.2374 1101508.316 349898.1009 313215.8575 0 436814.022 1166068.67 0 741575.2159 950866.9755 990080.4877 728801.9471 526217.6728 0 0 1008530.765 1116454.694 742786.9264 501576.5334 1082443.106 551992.6754 562530.3722 377232.8192 0 0 0 0 0 0 0 569749.0424 315394.7706 823139.2182 610050.4783 815453.6557 753551.8578 705502.9727 0 701907.8177 1079177.953 918138.9375 1213105.829 690717.9415 781507.4572 935782.847 996850.8451 942151.2891 788221.1283 665782.8579 455652.5878 661450.4718 704631.4681 592999.0264 639665.7226 389788.1331 576490.0773 521549.9746 758225.4957 913843.1425 797154.4473 1102911.576 760586.0988 443583.2526 1121196.307 473455.271 598423.7363 700649.0839 603137.6244 527161.14 986020.1981 380281.9248 591825.5658 265136.2603 0 0 73865.9833 0 0 779531.8054 805365.2947 1739810.519 684730.848 706974.9255 1538845.697 1037019.433 960904.1769 1039240.013 696243.9323 702449.9699 807475.6992 563379.4845 557755.3599 379611.8728 517461.9788 0 607051.0646 468878.3632 1124695.879 615947.1783 565977.489 340121.4455 1015511.411 0 597253.8909 802501.7654 1110550.996 664376.3068 542445.0993 840316.2833 824442.386 951824.9546 812652.3973 0 690258.763 658071.1284 625215.0267 572204.9066 336518.9298 417159.1417 409831.3483 708157.89 0 0 0 0 0 737295.3234 552283.7492 818507.7506 769907.8772 617512.6316 1091331.341 1291483.582 675938.2829 985246.4578 1070742.163 837937.5461 936271.0073 0 595346.9735 0 0 0 0 858449.5323 562846.7153 669076.9223 1236098.218 584887.6214 633145.1344 678266.2951 703739.1083 827042.6 577640.8695 775763.1063 0 566706.4784 571819.801 496264.8115 413060.5042 748868.7619 0 623740.0407 536372.1114 564988.4488 0 0 0 237559.1477 C11072;C18812 THTA;2-Tetrahydrothiopheneacetic acid;Thidiazuron M+H-2H2O;M+2H Multiple NA;NA 111.0277 282.3 4;4 111.0317_192.4 3363610.398 3569173.726 1780797.827 2305221.104 1524360.928 624033.7391 1363579.857 170782.287 1467777.849 1200581.173 1976859.153 949184.4251 908422.5731 1759804.92 740636.9445 1893744.859 1020152.035 2461901.894 695766.2915 1182423.319 760815.9183 635590.9402 1359417.273 1160661.743 1282223.359 1066631.649 851576.9695 973528.6454 526141.6602 0 1569313.853 216519.5904 880780.2891 1670804.327 1640359.475 1199188.143 375224.9603 548145.5253 724612.3008 1355246.702 1173042.461 1257277.143 1560721.634 1231908.651 573074.9675 236145.1594 2052416.415 1457916.673 1522356.583 1100583.603 1700132.386 1113422.263 1668719.118 1322650.222 548758.0612 1192890.308 2341188.89 989216.8641 461333.8476 372579.7041 1216466.526 1413811.184 1097701.686 1049762.585 1341243.764 2473599.024 427112.6824 1750262.79 1108073.625 1898357.352 1310997.929 1485331.667 158988.419 1130429.392 1185343.825 1134951.773 1333519.98 1401498.574 1151923.785 460526.8697 1233044.689 2007520.049 1960038.144 688258.1705 2741420.326 2711832.743 1238690.78 1073535.728 1326781.852 1721988.611 656330.2135 522177.7099 1208130.279 928695.5865 731345.4203 2376543.749 347899.7445 365828.8258 1499013.657 833429.1939 655421.3284 769962.3573 1189972.98 1891405.037 1706961.344 1214066.965 1556146.699 1635057.8 2069404.668 1146057.781 1269613.335 1981532.026 243983.4543 1179818.215 1772363.547 2710819.608 2083547.949 500809.3408 1519667.23 1016700.067 940071.9525 1230287.739 436233.0517 842358.1559 1170549.507 751549.5281 944240.5437 459244.792 371256.8728 1410520.595 998653.8333 1250798.11 2297514.389 2142977.94 981243.0556 1675373.276 1197036.744 1034335.313 836226.9902 1082521.492 729209.4021 1185414.523 2739020.249 635226.7165 1863025.752 1969914.117 653002.8888 498486.0924 711514.7154 1778861.529 1212253.481 1922734.503 1912151.634 1624954.693 2109930.831 1673962.482 611927.989 1263362.67 1831639.476 2331771.692 733752.466 861647.5578 894689.8263 908583.785 1150083.174 701602.3332 1681800.318 860411.8667 575688.8654 582119.2329 937324.3652 1323874.875 817093.6271 1317004.194 1531051.975 712177.9563 451482.5181 1141222.77 1958578.921 1332026.003 728457.1951 1187315.454 1115752.786 883777.0416 1402467.215 1082326.042 613452.6758 1806192.936 3305569.999 1008320.124 536850.4854 C08734;C11598 Ammelide;24-Dihydroxy-6-amino-135-triazine;Hydroxylamine hydrochloride M+H-H2O;M+ACN+H Multiple NA;NA 111.0317 192.4 4;4 111.0318_261.3 1592055.518 2104541.845 938230.7898 672525.2389 284376.0838 525618.0698 549420.4672 560716.0541 189539.9823 281693.0931 424768.0209 310499.9016 314898.7008 359892.929 345689.7453 426804.1455 457097.5724 802225.0007 271811.5174 408741.0342 414450.9839 342428.6456 289238.0303 307314.893 355735.9712 349361.3702 284223.1682 248117.1143 292322.9287 0 371783.31 594034.2399 335389.0267 402563.5366 365512.6696 345192.3111 420570.0838 408332.1591 308494.0301 325317.8648 262542.5208 224948.9317 264892.3608 359427.0315 275154.3921 386897.2034 926823.3582 378364.5487 664016.6033 673669.1616 852643.4526 996738.3227 552970.6075 0 954439.1399 405656.3434 895989.0077 0 485320.0812 379508.11 817041.8826 446419.1861 184479.756 528868.0595 1590391.942 330058.0248 618022.8503 759788.9885 509979.3795 624431.8803 0 973680.7628 745647.7382 499073.4402 97481.37782 515124.7351 191009.2018 582403.2871 227451.6067 286440.842 424460.2479 330655.2598 591140.357 482711.4171 0 346299.9781 575145.8098 421459.1941 672073.6516 692697.9807 584348.626 391544.8511 317824.0509 341259.1214 627285.1824 676715.8903 343570.8981 600143.7815 415202.132 1047008.098 502706.6713 0 0 611882.2742 337754.5362 658630.6346 882508.1627 582059.3998 447638.9922 405141.5938 648053.1944 980708.7638 199433.9986 419077.0999 388415.6076 115737.2083 687167.3647 615028.2593 626591.336 745897.5715 591648.3278 404827.4267 544346.4006 522629.3263 130070.6354 843838.2837 168856.9792 0 136102.3572 460952.6342 238304.4557 475411.5125 218262.4604 397134.2854 535694.2227 225206.4891 487155.7566 573361.9301 260037.3462 379414.3951 500869.117 486934.3299 657562.3224 937690.1499 396544.0537 579496.3555 616186.8005 536260.2221 274790.0847 0 669207.2718 238542.2004 852907.7384 814653.2066 798458.9734 177965.9765 352479.8579 477510.1362 0 268978.2709 777126.3023 224007.7338 0 0 447532.7373 413178.3942 0 632408.9815 383130.304 1093333.56 718547.8484 975984.6343 736428.4809 1067483.548 419186.171 443505.9618 533117.5814 168831.6701 686346.7961 190352.0842 918368.8976 1122795.076 395794.9026 379337.9607 692993.7541 563359.6618 257918.5299 544526.1759 705670.847 522836.7602 586509.2644 C08734;C11598 Ammelide;24-Dihydroxy-6-amino-135-triazine;Hydroxylamine hydrochloride M+H-H2O;M+ACN+H Multiple NA;NA 111.0318 261.3 4;4 111.0391_255.6 132344704.8 984428571.1 469416281 785138677.8 80540851.02 88598757.81 256814564.6 73814382.05 71034636.12 138028881.5 125479766.8 103349761.5 100316193.4 49527439.83 134713180.6 88972036.05 123098179.5 90834049.44 107741649.1 73222236.15 120974810.3 119483685.2 102690362.6 124869638.1 212102508.2 257243365.8 131483581.5 107813036.4 78072909.06 112663391.2 118929452.9 115252165.7 71941257.72 108800432.2 58020392.8 74458970.02 141640121 116425529.9 88685960.58 131037746.6 77908899.84 84764638.04 165429025 136629433.8 105813777.7 130574729.1 93789504.7 70826185.46 68743241.01 112488222.6 156415790.8 669931582.1 250695728.8 307397363.2 321132462.7 251441745.2 0 365672992.8 152751696.9 0 213755702 93747153.33 270704748.3 234811409.3 286278310.2 0 254089127.6 221226554.6 0 260137592.1 0 0 51095731.52 149566560.1 298728715.4 202626145.1 0 142606009.8 0 0 288800161.1 197374675.5 363694539.3 220921293.2 343112054.8 241383203.7 261248611.5 184619758.7 272173972.6 0 282353743.8 209391672.9 0 211667997.9 352931834.8 400645075.6 234707080.6 412392677 333711200.4 275515804.1 0 295992681.1 155164268.7 0 252738163.8 185241494.6 0 330523714.2 253180162.8 0 322345996.5 0 232830115.8 364301467.9 0 417719776.4 263588697.4 0 0 84678887.67 173755755.4 0 144703902.4 360903487.1 228851793 0 0 0 329674831.3 393937460.2 374509739.3 0 0 157612524.7 0 343628946.7 280825788.4 329297345.5 0 0 0 318533417.8 0 361145246.7 262287743.9 0 0 38704135.84 274219602.1 334175510.1 0 181679338.3 51057405.27 274928999.4 316596717.7 0 0 0 378525749.3 0 151178272.3 305150310.1 0 195787175.6 274747336.5 319534488.2 0 350035356.3 0 328834206.3 0 416693708 408112935.5 343032767 0 327375786.4 324472560.2 380212890.6 295779642.6 356350058.9 327554210.3 232619559.8 0 0 0 345573002.4 312686309.1 0 276484366.7 344159034.1 374346455.8 - - - - - 111.0391 255.6 4 111.0425_107.1 0 0 72960.52898 0 456763.2325 0 247521.4577 720316.6642 674030.412 750699.9894 756716.2506 0 443394.8553 0 0 0 206936.044 1425597.519 0 269758.7492 0 0 0 309805.3532 0 210545.9794 166436.5599 0 582746.4041 0 0 883694.0905 0 335692.7898 0 0 0 0 192626.3137 675664.1162 0 0 0 480713.0094 0 0 0 0 0 0 247684.5857 0 0 0 399253.0626 0 0 0 777827.9189 521498.5632 756112.6347 219339.8156 0 0 1205649.483 0 1277437.075 0 405496.7614 451868.6316 596801.3103 438617.0858 834815.9893 656534.4473 468222.0691 412660.9283 525967.0472 1006250.274 464706.9137 167408.3781 499593.7272 469452.9491 234035.5567 234011.2361 356174.1211 1271938.402 150388.8174 319280.7691 633620.7724 0 590688.4969 324545.8905 212314.8886 290969.7878 0 0 260910.697 0 0 0 896198.5739 0 0 0 0 0 0 426302.3502 0 0 0 0 0 0 280584.8122 0 0 331145.7585 694079.7002 338762.0552 606943.7128 0 0 0 0 0 0 487340.4218 0 0 0 407863.5453 0 0 0 0 141709.1632 0 0 177540.6934 0 271882.0494 0 0 0 0 0 0 387349.6417 465536.902 0 308384.0026 500412.5822 376858.9787 0 0 0 0 0 296748.3191 0 0 0 0 0 0 357982.6085 0 0 0 0 0 0 648478.776 0 0 0 0 0 0 0 0 335471.9743 0 0 292341.5583 0 0 0 0 0 C00084;C06548;C18923 Acetaldehyde;Ethanal;Ethylene oxide;Carbamorph 2M+Na;2M+Na;M+2H Multiple IKHGUXGNUITLKF-UHFFFAOYSA-N;InChIKey=IAYPIBMASNFSPL-UHFFFAOYSA-N;NA 111.0425 107.1 4;4;4 111.0465_265.6 625764.2255 929042.0397 525008.409 1665286.382 548465.0933 362890.8279 825755.3982 438978.7059 232376.5384 566581.8185 325555.0322 508821.3803 287987.6871 453844.7431 410839.5394 429161.1786 430952.6083 386519.2802 384465.1674 306353.7185 434532.3899 279133.5284 569909.9262 410308.2544 527774.8083 377655.0592 543501.6978 578556.8033 454828.236 364032.2384 427549.9218 440437.4905 285679.2962 415175.5261 427500.6761 340683.3973 370747.8802 472412.2556 298289.5029 356402.0003 358954.4887 198220.4032 501639.3252 309912.4286 418646.6358 408485.4542 425002.6421 423718.7032 583198.9182 1231434.5 543148.3679 756719.7096 511699.1068 804079.8375 448271.8796 240010.3147 540060.2891 500376.1514 523934.2474 220976.5719 553185.6003 317715.0683 814119.3779 450756.6876 662430.5138 557357.3649 429049.9475 340653.2051 723780.558 432564.2926 543514.8043 366466.3762 587602.925 313277.3532 318283.8969 159513.9692 321676.9842 507261.0367 560550.9007 261229.5381 593003.6008 449490.1386 400401.5104 342600.7861 595468.7022 427744.6954 261283.1543 377629.5483 370079.2543 357400.6263 329011.0381 338061.8749 554610.1572 387562.3889 595351.3503 342184.9944 766874.4715 517930.0077 767620.354 762848.0443 103021.9767 623261.124 262713.2156 718070.203 357488.2196 338911.9009 258265.9646 395308.4601 464727.5423 481275.9432 442063.5548 436862.1677 521756.7329 778848.1048 514915.2566 406172.1452 770977.2013 473673.6054 548477.4527 478243.7062 451270.1132 462370.979 610248.0164 855139.5999 415839.6144 140578.3593 278455.471 624782.8469 281111.5366 539172.7042 209241.2878 484294.2811 339439.1685 626656.0816 461281.9204 320826.9813 296638.1324 508357.1418 323708.5704 554308.7812 305844.6907 244772.6669 589533.4842 476176.7814 465244.4977 433827.5841 531018.8422 640978.3128 533895.4614 656458.0252 244244.5481 356798.1629 576202.7274 678118.0383 447574.8412 427537.492 459566.3017 545228.8222 429090.9961 252355.9225 504165.7858 448844.7897 0 0 0 394542.6052 413786.3446 406686.6497 296157.9067 641989.3439 354742.8174 607464.7268 492559.0273 709857.6731 932329.911 443840.2072 613474.289 508550.0906 453375.1948 409533.8759 766251.5121 190195.4455 153125.3122 734350.6482 385826.73 377258.2519 926496.2743 510977.6028 548005.808 519731.5159 392367.0944 - - - - - 111.0465 265.6 4 111.0466_192.5 3138680.315 3444192.059 2039735.857 1872841.07 941951.348 1714594.61 877072.5066 1430058.151 1067797.511 254114.3475 1259765.071 854599.1751 324975.856 1359917.777 1133763.341 1206549.152 1829831.795 1641990.536 1069785.389 990725.4693 1497090.88 1017384.579 807366.188 1979533.816 1516272.845 934476.4507 302747.044 630391.9074 2179194.491 467219.5013 1088796.059 1372623.279 1568765.515 1574895.687 1520439.988 1443261.679 430487.6386 1891377.372 382184.9774 1168747.087 1304972.775 841122.5779 1575943.552 787569.3545 586116.4176 204171.0261 2334613.776 2223489.542 546056.1809 1650104.975 2584385.238 1382417.478 1182091.841 2285218.114 1263659.602 974450.9966 1409073.23 1290445.623 1084705.683 1731058.491 1272122.609 982047.8065 1442192.249 1574388.991 2241855.408 1195030.689 325840.339 358056.5423 288307.0494 1536760.105 1583881.195 1246588.086 945954.6151 1669339.879 1860579.352 1754067.171 2508177.015 1790017.454 1299383.047 232517.5008 1316339.847 999347.7806 2028253.257 2081037.848 305606.6994 1128596.598 1217317.862 1989731.601 433894.6953 1025124.373 1089417.76 1663003.317 957300.7356 1243859.223 645917.0805 1656055.912 1180704.563 1929926.818 1577779.244 1762632.578 1651887.541 307948.3255 1545367.685 1703409.462 1479302.083 1506949.929 1483278.768 1432007.182 1518626.706 815635.7985 1329163.315 2268895.606 1059819.221 1499994.223 1323734.247 1160955.592 623934.465 1822676.176 528294.8 1691250.394 968298.1335 2423431.96 1317689.084 2093654.246 769662.0475 1500588.63 998888.9751 933495.3441 391197.3359 442018.6131 705677.4228 253431.5771 1038678.243 1968404.126 1437077.473 1263511.629 252327.6777 1480804.46 1124505.224 700603.8234 857029.2678 988014.6657 2186067.496 1583320.062 1980876.02 2026503.159 1411386.163 1176706.503 1357914.702 3232308.842 1348205.008 1109279.176 2371191.986 607723.1432 1035619.571 447962.0167 2195894.055 1862339.246 2652516.708 459096.0333 573745.4508 1483165.459 1256023.667 1867194.324 1132874.051 728776.6992 1702489.417 1928432.801 1382072.746 693131.2144 809919.6567 1017510.855 561664.3498 1742700.31 838827.9065 891931.6218 669479.9759 546550.2688 966891.2731 1087985.946 1579081.547 672340.1708 763028.353 587785.3996 1151335.729 848976.9553 1253488.714 2088080.739 991840.7101 640316.0133 1747639.933 - - - - - 111.0466 192.5 4 111.0553_248.7 492834.969 1123733.4 861231.796 1166808.161 124617.3506 644347.7117 727900.3335 368261.7172 677390.5815 596590.517 943150.696 886208.9258 724552.2189 910284.5984 591490.1106 674050.3175 765393.911 564059.5557 645486.0381 709261.0157 792322.5735 844272.4912 598990.3421 818222.0049 511537.6324 591543.9815 255188.9467 749445.9706 936725.9868 649354.1825 875264.2077 1013121.905 428378.3491 491397.2397 498120.5396 912749.9347 421001.8311 774349.1971 709815.4254 733099.5483 857521.4744 881342.4109 505201.1739 557057.9681 582715.928 625476.9387 788486.102 764595.0521 828664.8306 893841.2322 1141777.726 1069347.67 1088647.598 870733.2839 546368.9756 596102.1295 796540.0217 369468.0733 716974.7417 916311.7743 550937.2113 656833.4609 315467.5495 1166655.51 681130.6659 659390.9784 1092288.611 594201.592 958814.3614 575046.8881 798576.9434 835675.9423 594776.4888 638767.3042 688628.3182 684037.6676 1139791.317 602980.6865 803764.2745 1088799.451 424039.7056 529600.3619 559186.8704 492774.1313 509824.6685 479484.8905 719749.4634 532549.0365 558159.5698 497288.0659 654424.64 572006.3437 606325.2538 834880.9998 434764.4834 478368.5615 523632.6108 330544.9003 935441.9668 764043.4332 626898.0311 542366.0018 470659.1623 654342.3414 1214285.189 956496.4692 946978.1957 919932.5153 947892.3715 633978.5666 605651.0402 911353.0315 922933.104 897924.6087 548450.2511 892337.2526 610950.3368 551312.002 615079.7037 737691.5572 493978.5285 548114.8866 794123.931 798654.4277 257006.6326 558677.328 933611.6923 605608.7351 688769.5007 866839.9405 748260.5367 274814.7919 363463.3043 320410.5101 729680.5008 645003.2879 403413.2083 876772.4198 402701.7127 771196.849 655159.2153 1100518.188 691518.1815 674806.4947 694557.614 993482.3253 758346.3118 1046289.301 617754.0954 611847.0894 834435.2202 435130.2067 650698.3668 456703.8279 686541.2096 707757.0146 631423.1933 1153318.015 901543.117 622387.0329 1063235.63 854171.1255 424195.9706 0 391922.6045 954577.2017 673475.7094 745589.124 686515.155 592812.4863 589851.384 828792.2338 563998.2991 731755.4482 472419.5124 748373.9237 822170.8981 1100767.677 437673.133 431023.1374 446775.2983 628341.8057 686679.733 983434.8132 520451.119 659403.1999 397999.3995 593423.4661 608888.5925 670586.2571 596382.8314 - - - - - 111.0553 248.7 4 111.0553_27.2 2241603.583 2955299.958 2509883.924 2313937.073 1719435.409 1873477.009 3256995.85 2340543.136 1537709.545 2449940.258 1520526.768 6322222.796 4253307.705 1568830.998 2517478.224 4374195.49 1837429.261 1826901.462 1067744.934 1703728.482 2090261.444 4345710.388 1254180.265 2649686.929 1769101.933 2189838.027 2894422.708 1320600.264 4041368.846 1980337.488 4318782.645 1487786.825 3998248.887 2432172.086 1081974.428 13718943.16 3131315.705 55640551.25 10013507.11 5092111.69 32504750.61 21234026.54 3604250.218 2402371.183 1595608.98 1618481.893 2286788.348 2213572.71 2687704.72 916261.2605 1273078.271 1046571.105 0 0 3728872.899 0 0 0 0 14433947.77 841048.8901 0 0 3215414.163 2865306.354 11972889.8 0 0 34346544.65 8148459.08 2791367.784 29611067.79 0 0 0 3638706.331 2929091.428 19042559.33 7205909.111 0 2782913.583 26042499.8 5815976.706 8203789.221 864098.0236 21452900.42 11568945.61 1332325.371 0 17985850.78 9959481.632 14179746.94 0 0 2728789.301 563641.0448 246703.8499 1585188.325 1236440.64 1264961.696 0 0 0 5311445.727 14095976.77 13612168.48 5121635.083 20748054.31 25951710.17 8285926.934 44441147.83 1631070.012 19789489.4 3692599.096 0 0 12963123.59 0 0 4519643.296 0 0 5912090.347 0 791308.1803 1144875.968 5284002.404 8118275.156 0 2954387.438 4137925.936 2354643.449 0 4614817.511 6184823.819 17727627.98 8003756.817 0 0 0 0 0 1806364.463 1102491.245 1572078.963 1858713.295 2912487.823 1442902.371 0 0 0 0 0 4732006.755 2006987.579 9131919.09 0 0 0 10193606.15 6386706.646 31329141.2 0 0 0 12234660.19 1761063.035 0 0 20997365.74 1823222.741 352058.0721 2544973.567 2185177.867 2018857.747 10592637.9 13716387.24 3498281.771 1221291.176 8407257.612 6180472.932 20588098.56 28876716.4 17146477.8 19212324.31 0 1627019.175 1492697.033 1113607.684 2580101.189 975102.0578 - - - - - 111.0553 27.2 4 111.0553_96.3 1527698.459 4309285.004 2841276.949 2972149.876 1175267.637 1107362.61 728252.338 866564.1923 1079516.058 1099318.912 1194680.735 4926883.955 3102321.243 1124075.132 1159506.553 1263242.067 1442051.088 610170.7701 705370.8444 692026.6808 812485.3274 943235.6983 1256037.86 1199993.326 1029002.594 970424.2124 1160629.7 716704.0835 1551470.978 814188.7777 1577353.593 786406.3187 1218891.513 1536852.096 755004.7585 2508571.895 1592243.139 2099418.58 784082.5067 1033093.517 1295770.889 1566562.764 996713.4728 771875.1315 952837.5545 992960.1223 2890605.121 2556094.198 4226106.088 2980031.544 3212467.843 2514291.975 893154.7683 905028.6333 1792005.727 1126200.977 1067541.803 1062083.353 1082065.591 2429190.596 1275538.932 1244746.274 608133.0009 919929.3271 877305.1277 1101512.319 714756.3171 1432320.551 2082106.811 1700519.228 941714.1182 1693863.234 698953.901 444529.6564 1126202.314 1119978.024 1057018.739 1228928.265 902922.6841 917609.9762 1133510.987 1103008.804 988941.3783 1330082.439 1074985.021 5469415.505 1173698.665 1003120.338 420805.9842 1396544.808 915982.0644 1230417.621 1119941.046 1204089.023 2580769.046 2776477.09 3931672.909 4261574.692 2983941.65 2525801.723 558401.907 678377.2244 907922.5501 786948.9026 3515972.264 825344.0214 1069933.752 877239.7097 1013398.508 1992773.009 1820399.734 672875.7147 1346032.63 1123314.632 1405318.399 818481.9679 1364186.094 1039957.171 1282450.891 1123846.339 631008.8632 457622.3092 1256675.53 927796.9318 1047140.272 1531984.207 826157.2201 977782.4311 3006625.661 3464310.233 1416382.592 1680410.438 1301863.709 711012.3395 3056250.556 852777.057 1292326.103 952208.0696 706439.4769 513637.8053 563930.5539 906255.4469 2218585.118 2894221.186 2846785.211 2566365.524 3033796.456 3053270.512 792652.4672 690148.0751 719504.9348 764142.048 831912.9886 714495.9793 1019384.266 1406976.732 861979.9955 2368348.703 986153.3587 1511381.171 1061955.647 1438949.474 918617.7906 964548.6233 701012.6636 1568445.623 984926.0082 602076.5479 366802.1241 1060235.27 1140768.713 1150039.5 875564.2867 1565061.757 2343828.714 1720527.582 1454620.593 947387.2856 1210966.622 1350975.13 1928311.534 1315947.996 1192545.46 1215813.922 1506529.604 805137.8791 942621.0506 2842153.419 2144722.969 4196508.433 4466012.142 C02560;C05130 N-Acetylimidazole;1-Acetyl-1H-imidazole;Imidazole-4-acetaldehyde;Imidazole acetaldehyde M+H;M+H Multiple NA;InChIKey=MQSRGWNVEZRLDK-UHFFFAOYSA-N 111.0553 96.3 2;2 111.0591_51.5 0 0 0 0 411396.9924 256221.7338 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204090.5685 0 312733.0366 264373.8719 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329635.733 0 0 0 0 0 0 0 542860.5165 477911.5057 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373897.8809 312769.425 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 585564.3178 586457.2039 0 0 0 0 0 0 347779.1815 356396.5373 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189305.8008 267511.5601 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 516616.6194 464493.0098 0 0 0 0 0 0 274860.6013 295451.0156 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338674.0366 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210975.5877 0 0 0 0 0 0 - - - - - 111.0591 51.5 4 111.0604_269.7 1850971.232 0 634792.4003 0 606682.0668 385949.7466 381654.9681 652723.6858 501297.627 452915.667 355542.1182 380227.2771 252139.4917 410294.6914 500898.5079 563369.1462 628685.5379 456531.1501 409806.2708 273210.8668 474165.6451 396532.0673 518544.7083 446001.6929 862097.3477 562346.8047 438308.3603 367365.4086 521789.0144 653292.3456 478038.4599 694625.9072 530090.6543 627280.8803 462943.1102 545845.4757 524771.4575 518339.6736 539436.3476 593461.2931 428033.7805 369777.4927 400144.9072 659140.7435 544516.9037 609502.71 0 499563.7055 426103.8867 1019992.52 1340244.123 563361.8881 527009.355 819448.2059 637471.9475 731660.3388 383863.1251 754042.5086 722514.5718 249623.656 1327547.451 501526.4586 448686.1315 1111902.789 1138966.756 586798.4078 1697880.524 609077.4116 153066.6835 329233.2772 693534.3196 692071.8439 294260.3239 245014.7703 329682.2457 588159.8352 700584.6985 407827.8786 625256.9179 348913.4673 909598.3009 393466.6343 282853.9822 433850.8079 679849.2509 708914.8192 591700.7568 836578.5937 383053.227 971275.1998 194344.256 182210.307 768521.1382 419259.3311 580608.451 274234.6338 816175.3344 694906.5106 447909.1453 1031151.06 703360.4094 854397.7763 886465.3349 868310.9712 987351.5605 0 951166.3837 443166.1902 308894.7429 877852.811 946742.8908 922462.4998 880938.7337 802720.7368 1085116.789 0 789058.751 1046415.729 396039.6701 1148703.038 595061.4601 753164.2817 738157.7741 530198.3103 902370.1918 0 701528.6365 747602.606 473718.2783 576326.3134 582772.119 816398.5219 502246.1578 540792.7006 956393.4299 770103.9939 748326.8467 0 952900.8328 778880.5148 904019.6405 1021143.773 575101.8663 318606.8994 706641.9276 601426.0944 468901.5204 424635.3064 0 0 851558.9836 915130.4704 638445.475 837631.1079 918904.9328 652621.9177 804931.5237 231875.7035 634493.6249 926321.8678 859876.3083 512184.1156 0 294581.8298 0 384174.6607 576645.6233 0 796689.0214 1105842.128 577428.5952 1308301.166 964337.7581 859855.8512 692545.0759 662102.2105 1237073.706 1020202.829 632600.3687 719161.6356 920923.4533 818168.0639 964931.2923 868917.1953 596245.7014 986935.2117 739015.0447 287904.991 360616.5673 481629.1569 0 C01239 N-Acetyl-beta-D-glucosaminylamine M+2H Unique InChIKey=MCGXOCXFFNKASF-FMDGEEDCSA-N 111.0604 269.7 4 111.0634_29.6 0 0 0 0 0 0 0 0 14678616.18 4681268.301 0 3741595.806 3879101.127 1303861.915 0 0 0 0 925596.5442 1551490.442 0 0 0 0 0 498581.7833 5458097.129 975124.9089 0 0 933961.8597 0 3003684.002 1315941.455 0 0 0 3954421.44 4477862.468 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1207260.124 3956528.273 0 0 0 0 0 0 764876.3411 564423.0284 0 0 2559502.513 1665329.621 0 0 0 723687.446 0 0 0 0 2531525.212 2085867.184 0 0 3264934.61 0 3017018.371 0 17565366.54 0 2871647.788 0 2765892.915 2344449.331 0 0 0 0 0 0 885083.8496 0 0 0 0 1749369.17 5281832.658 0 0 0 0 0 9366695.407 2738964.28 0 0 1554531.639 0 2491295.172 0 0 0 0 913304.4912 611056.5686 3472483.233 0 2076659.983 0 0 0 0 0 1605085.983 1784166.861 4397430.55 0 0 1383909.855 3962280.2 2384991.883 0 0 847892.4207 1300478.382 0 0 0 0 319303.4924 0 0 384200.3516 3803511.523 0 0 5754700.556 0 2046948.353 0 0 0 0 0 2829437.085 0 0 0 3224962.407 8226201.141 0 0 2755206.627 0 0 0 0 0 7934596.276 0 0 4967018.245 1671048.009 0 0 0 2123637.398 0 0 0 0 0 0 2029083.043 C01987;C02372;C02720;C05058 2-Aminophenol;2-Hydroxyaniline;2-Aminobenzenol;o-Aminophenol;4-Hydroxyaniline;4-Aminophenol;p-Aminophenol;4-Aminobenzenol;Hydroxylaminobenzene;(Hydroxyamino)benzene;m-Aminophenol;3-Aminophenol;3-Hydroxyaniline M_[+2];M_[+2];M_[+2];M_[+2] Multiple NA;InChIKey=PLIKAWJENQZMHA-UHFFFAOYSA-N;NA;NA 111.0634 29.6 2;2;2;2 111.0683_94.8 2112248.499 5596822.932 3801245.779 4035717.543 1054971.559 1133860.829 106625.4567 330926.8741 870507.0163 1223408.582 1134764.251 5977718.864 3739780.307 801682.1915 658374.5796 1251009.472 1173444.53 346030.2876 370978.0246 250456.7291 698102.1803 912215.0387 1034921.813 1225886.132 1089108.426 963666.8797 1000265.333 614715.59 1670220.313 430614.6192 1583893.219 368837.2895 1316288.515 1775154.782 559139.4445 2570124.555 1590939.59 1264207.337 338382.0105 854573.7055 873129.3662 1662670.518 907731.659 524415.0617 965467.4265 980077.5333 3504475.947 3372218.944 5750530.006 6537208.759 4042245.959 3999552.138 647337.3363 664529.6046 1465743.367 705696.6769 1018618.789 638409.3739 704534.8536 2228638.178 602495.1176 701774.1444 534043.6576 777221.3673 527669.5422 450507.5904 490630.8039 1324530.922 1397848.843 1672364.592 773691.3426 1037666.664 624736.9464 628895.4079 1040326.807 913245.0697 895167.6432 775672.5525 615257.7756 930042.7085 905507.3609 582024.0297 947846.8647 1468500.681 649462.6072 5580369.664 1090676.441 944205.2405 613540.0764 1341210.597 701356.1765 1233893.009 1292628.733 1201967.906 3383040.69 3347709.042 5260215.224 5274254.262 3495841.761 3648972.667 295536.4789 248324.4486 728833.7025 450989.6929 4559000.862 495174.9115 812215.4111 315292.3655 484173.9463 1663895.289 1436892.322 0 1250713.877 936441.1736 1088476.96 378005.8193 971267.4106 666874.0452 1118726.475 1064016.471 267039.1566 211445.8482 1268143.737 864690.5316 1151035.562 1964140.216 545982.4723 654864.9178 4152983.075 4265608.462 1178543.323 1729179.371 1239547.365 354923.6486 3828955.658 488081.5048 1173436.479 790046.0736 440900.1657 408990.0657 762024.4662 763521.3638 2931267.685 3025940.066 5134921.878 4485489.056 3581716.559 3332925.31 237625.8272 202648.6179 397016.1 144290.1983 367391.3262 0 727874.3943 1207362.286 685361.3987 2985921.642 1020103.773 1437462.082 793084.7772 1148941.086 382908.0268 1089373.933 473858.8857 1670385.236 766065.1577 0 183279.6634 661539.8561 672268.2697 1066959.927 418373.9614 1541431.082 2224095.718 1664826.586 1112821.193 853987.3149 1556960.426 1346122.335 2052097.118 1183187.605 901956.9435 460438.7772 1266855.542 752018.5566 752597.9642 3287163.446 3264161.532 5016322.312 6596070.753 C10133 Brunfelsamidine M_[+2] Unique NA 111.0683 94.8 2 111.0746_94.3 10044232.12 28766889.82 21911939.91 21354748.26 6418034.65 6555731.067 1298989.563 3026459.743 5596413.851 8123099.116 7224220.715 33346516.88 21491924.26 5255137.43 4651944.995 7652756.301 8011358.045 2983944.908 3035470.75 2544799.094 4420328.905 5639291.701 7039527.501 8020566.025 6388782.827 6312515.556 6810890.363 4177382.471 10424735.77 3527733.667 9391728.78 3091532.232 8102707.043 10796683.09 3302836.084 16388845.47 9762234.05 8167948.302 2804240.875 5274077.898 5661231.364 10110192.36 5776562.099 3756934.66 5847724.414 6211040.122 19776401.73 17448774.48 32451504.05 34048831.92 23855722.6 23641168.3 4529909.956 4533687.01 8201394.514 4576348.444 6681819.323 4453403.086 5056293.465 13058721.83 4763642.331 5305086.073 3981926.293 4355808.28 4831212.225 4263548.512 3453193.301 8079499.432 8745642.955 10168038.37 5412599.234 6549499.408 4122828.445 4112491.785 6308163.713 6397352.626 5926445.056 4878955.662 4345337.516 5942377.58 6087165.053 4281133.752 5968213.284 8853905.374 5100637.143 32914583.48 6740886.949 5758303.005 4363750.346 8170462.043 4748955.702 7515921.991 7797449.885 7340650.699 19329512.9 19720474.06 27946175.11 28174402.48 20247580.61 19993814.08 2130027.062 2060156.903 4907938.107 3467619.842 25012686.33 3495318.444 5371917.337 2856706.7 3906870.451 10953326.67 9087493.114 1327519.698 7914714.622 6404822.337 6796782.133 2908819.274 6049948.25 4692543.862 7616849.355 6927991.263 1850389.776 1778818.615 8316395.585 5546095.709 7087012.305 12262515.71 3713796.43 4652519.773 23965220.34 23275275.2 7519117.626 10315731.56 7718272.456 2818356.526 20878518.89 3494502.252 7371243.83 5230964.468 3684005.886 2764285.634 5234601.667 5151291.431 18263687.73 17285398.95 27769347.95 25359170.19 19359563.25 19323509.35 1947830.422 1870911.378 3167413.837 1670699.403 3106243.734 1842759.404 5233266.74 7981368.323 4948178.46 18610376.21 7427336.209 9527177.126 5119108.573 7860597.694 3688152.428 3197740.652 4928038.225 10640989.03 5334149.793 1848707.832 1785531.47 5267809.402 5682991.39 7109322.028 3522666.711 10356953.85 13787120.52 10915430.88 7952612.798 5946041.703 10305731.18 8716401.739 13472559.92 7523412.305 5650735.957 3690502.286 8739565.733 4708579.546 4896158.564 18764853.02 18524369.15 27726745.27 35789301.03 C10133 Brunfelsamidine M_[+2] Unique NA 111.0746 94.3 2 111.0805_104.6 837586.9891 609646.8023 455656.0826 621550.6967 562554.5221 417506.1828 774576.4456 546681.0771 1128412.529 879826.873 903045.514 843387.0799 668935.6731 647149.4655 848110.5295 711086.6715 850145.1308 953854.96 662947.5457 753960.7722 822390.3256 717252.8203 575722.8438 517937.5148 572703.4916 799721.2724 1108126.358 972294.3161 328704.327 1419499.216 591470.3469 699431.6564 709720.8397 763524.5998 718275.3789 887735.1772 555836.7826 949590.7103 820813.9228 495464.7608 544025.0286 569350.8814 915781.4266 426192.1724 571098.0445 625185.487 660716.1445 992933.7757 967106.1581 1094519.952 280423.1673 851655.7598 1275203.332 1206837.848 985053.3152 1139803.967 995907.0715 958747.8729 798481.4002 828109.7528 1168735.684 803454.7538 307904.6901 1532233.688 590283.9694 991229.5169 801930.6944 831406.9121 769073.6262 452388.7784 723475.5159 744923.1457 871870.3855 822540.7353 671773.3747 362554.6563 730159.6246 726093.6589 394238.1852 645754.5831 686947.2196 690452.7596 243277.8607 416224.7249 778967.137 427634.502 471949.4613 564286.1853 540156.3735 544501.8742 647461.2721 586683.2181 665233.269 481558.0158 789835.1243 828316.7783 829413.9113 947049.4486 907243.127 987747.0595 894775.0217 892085.1291 493711.3711 412944.9696 855349.4183 849881.2224 467194.2684 968795.6941 935043.2886 1275452.568 616588.8481 738538.5664 1014693.506 665334.0343 424083.048 529665.7532 450989.7099 620390.5041 683189.1082 1097317.083 776207.5616 852925.8626 823886.2948 532494.8925 491399.9864 576979.7927 623709.2171 673656.7874 725402.4084 1061289.486 828739.4844 454894.1432 400675.7882 578375.5751 885740.8394 665353.3741 507822.256 675379.1365 782097.918 643176.6794 755513.9548 813961.0995 996947.8405 885761.5607 918038.6142 817104.0632 774801.4609 807097.7207 754979.964 744265.6222 755974.2135 742087.3539 760631.1887 578571.0891 416972.3816 892927.7357 920631.5773 870462.5922 659051.7368 572331.0474 905187.5449 925853.604 691267.8324 1088991.394 474777.5433 829268.8104 422482.0774 751550.9915 673938.1666 657527.552 678578.1158 1004103.486 811923.8921 789700.3055 814681.7551 745199.5711 753223.0901 638492.0904 662887.9153 601300.4909 575877.7833 413741.3368 651154.8491 342531.365 718245.9392 667207.9169 627680.913 628762.0662 599752.8953 796079.0385 790225.6296 - - - - - 111.0805 104.6 4 111.0805_15.7 1264945.606 755539.7566 423550.0788 582731.2387 8869998.384 8840625.987 502953.4379 325745.1221 324737.0097 407224.6768 311617.792 254550.893 728373.1699 467091.5058 477163.1718 401086.1537 370539.7037 801668.7437 861265.1664 341558.0849 411657.362 659987.4689 586547.0193 342728.6989 8875240.998 8903033.087 2645759.499 344968.9009 353716.479 1209893.642 390348.1447 367706.6715 286805.3305 503930.8125 318239.5212 664714.6347 1035146.281 484765.9298 349253.701 260318.4136 327925.5681 689561.4881 2477608.503 422526.705 8475178.156 8635253.505 400894.6338 322527.5455 1146180.08 788155.6739 387002.4199 601145.2886 9552812.255 9696704.12 431286.8079 691230.0158 720180.5666 545874.8186 634221.6607 607874.5368 715470.5582 427777.7479 463658.0033 1185228.925 462619.5678 589507.0075 799796.1028 518736.25 2178051.299 709949.4175 491446.2652 386995.6187 8891814.589 9205376.292 507741.219 581645.5389 534652.1264 581162.2959 472122.9887 412645.7989 649890.9043 436235.9321 605811.6261 560194.2034 814659.5834 470889.4662 492793.9762 457408.0605 512112.9573 429061.7424 471123.9285 447050.9103 8862119.844 8608644.933 438360.7694 535827.6598 733058.0975 726378.1647 535167.1307 461727.8183 9418470.31 8973740.511 532759.9014 594210.9766 619793.538 557912.4239 904219.9701 470792.4754 379975.5613 751153.8803 584530.7288 598329.2359 473152.1761 591044.8105 587441.7613 513767.8477 487193.2692 574416.2597 450238.8216 456266.5905 9162214.277 9154051.523 957490.04 505546.5383 511136.2835 572261.8827 575334.1322 601496.9229 579767.9815 499167.0577 567620.8086 521054.9348 555238.274 508762.1342 632666.9481 794545.9835 789880.955 542467.9059 492124.4579 546113.1605 9072473.791 9005866.051 481082.2301 499635.8799 618242.9645 703275.597 314574.6033 410115.2184 5562251.598 5610167.314 522988.1121 383315.6268 274282.9541 393427.4057 380045.8635 430479.5902 434112.1914 412821.7261 395432.079 370210.9937 314043.6331 414174.2349 8574473.451 9151604.549 12925571.72 254952.9561 397815.4846 5434976.696 5180077.714 432565.2253 406878.4856 407519.2261 330345.5115 447152.0053 409993.7758 280191.6741 327535.1939 361779.7927 449658.0953 373802.6173 324906.4195 1297358.255 352872.0098 645396.8632 732648.5813 5631887.92 5444259.734 368724.1281 353815.7361 771472.2394 396777.634 - - - - - 111.0805 15.7 4 111.0917_104.8 1265867.716 1469325.926 1702013.437 1566427.634 1000012.78 642902.7334 518848.6013 1126563.893 34778.02955 793116.0749 585464.6514 727639.3829 798168.1167 934799.0428 353851.0535 894457.6944 530612.2614 551202.0561 490834.148 545905.1367 450105.6487 847773.132 557373.7053 177797.8646 655941.1625 1032228.481 0 316430.3253 1000043.578 0 820478.5816 274796.4656 382291.8247 754004.4701 460967.9655 1309369.876 468904.1386 621938.6763 673797.4683 837336.6308 738215.8141 510347.8542 690403.2752 533347.9263 871466.1588 819038.1061 1141810.404 898934.7847 1173380.016 1534423.009 1231921.434 0 1224528.467 1301072.288 756150.2988 860329.6385 1101342.342 248181.7555 1218214.982 1035844.701 786863.7053 872478.6426 945758.1147 1153240 1332647.401 1147070.275 961171.4679 902367.0657 353481.5695 814398.4493 879046.0565 532145.9728 611108.0941 482244.4446 449829.8302 441750.8009 529542.3505 576280.0192 433789.6263 946833.0412 808319.5349 0 986852.4192 0 0 358604.8355 601387.069 403527.7117 507025.8281 477858.7672 423730.4092 623058.6809 723315.7913 919162.2234 1332697.503 1171699.927 702361.8409 758731.6665 1161040.086 695567.4604 263639.2793 554210.7391 1053030.467 501878.2047 775618.5097 718247.7936 613780.0673 389185.8907 1017278.489 761871.8457 595027.1207 572430.5905 618938.5468 621638.0844 789498.1773 542364.2403 500454.6352 494138.593 692394.3008 996689.4464 664523.0482 601177.7195 810780.8928 631114.851 515260.1906 408494.6403 534846.3011 527109.9334 2250218.36 858428.0291 416347.7915 405736.7109 424874.6106 625907.7116 1391831.629 0 313776.1754 737960.4196 626602.4654 666167.7495 504238.205 719160.9759 820546.3742 774273.0663 551268.9838 641040.4951 766171.1944 737222.5292 524317.8938 532921.7527 2478954.823 592093.2381 431517.008 625287.0921 1523582.834 1176495.913 551915.04 314796.9714 669043.0542 565736.4804 668493.8126 663968.2328 679907.1384 300844.7388 500813.7729 321662.2776 545951.1739 580872.2537 498584.3222 665695.245 588022.6526 1220477.128 732299.4438 716462.4792 385059.8244 546728.2332 487464.2102 420866.4228 615678.7835 658412.1305 373276.2414 651313.5569 657131.9915 0 577417.5882 629673.1174 537910.0205 671936.0828 627778.5545 645966.5724 1064383.094 C02420;C06547;C15668 Isobutyronitrile;Ethylene;1-Pyrroline;34-Dihydro-2H-pyrrole M+ACN+H;M+2ACN+H;M+ACN+H Multiple NA;InChIKey=VGGSQFUCUMXWEO-UHFFFAOYSA-N;InChIKey=ZVJHJDDKYZXRJI-UHFFFAOYSA-N 111.0917 104.8 4;4;4 111.0917_15.1 1242529.394 1395855.787 1145239.576 1685396.119 701264.5106 516177.0999 585785.8238 539071.6805 914381.6503 548368.1188 462952.2008 3910713.131 423653.8776 643497.7624 544233.9513 624794.4191 434836.867 440430.2688 621636.2293 530548.2267 487789.696 617230.5566 1355992.275 557968.835 1324357.546 1511632.536 604441.5619 579088.0374 561599.828 0 486738.9908 659692.2964 624385.0424 555050.9315 573217.7625 676814.3552 912706.003 752934.6825 885015.8672 749061.2842 795108.3894 813399.2483 695942.8965 668987.322 1325469.276 1424416.095 1596250.608 911690.6132 1219798.395 2054307.119 1580009.951 1852064.333 1431838.279 1074669.545 553730.2402 646305.9322 882002.8857 661519.1903 643365.4215 762251.6561 601832.5192 1905528.838 895509.0766 862252.9553 1264177.928 989334.0559 822742.3072 736980.7255 538738.1189 477074.3648 632290.7225 639677.5633 1424731.904 1461590.261 631247.7396 621084.8922 575341.6289 565603.1886 431366.1597 566463.127 579357.1469 563796.6774 602372.8882 543226.5862 859667.0722 679602.5054 450360.6523 457436.6882 1098730.966 414156.604 310701.3931 405959.3784 1344565.485 1216272.177 2854477.128 1408697.474 1868834.649 1577439.605 840757.1407 1661039.248 461151.0316 1499295.591 707875.0212 648438.7533 581926.5699 842203.1736 879792.4746 877643.6509 696472.5643 752796.2828 730575.0276 632309.6844 784472.5401 772707.7971 677741.2583 653424.5221 740885.2917 725101.1726 592629.7923 777179.2529 779943.2963 1507948.673 782224.1433 719814.0172 814189.3405 968925.5393 672518.5588 821643.1005 531618.1352 596900.7683 515693.1024 510044.1053 450813.207 452145.4422 815546.4689 732073.9588 423639.0777 584632.8253 484594.2803 430140.2251 1499868.136 1452970.526 1502974.018 3258720.339 1967668.477 1043089.349 1827135.672 1585433.782 1119994.627 958681.8728 611284.2072 659804.5538 581620.6702 627964.4823 675207.499 671543.0333 727578.9808 676180.414 828481.6582 691427.3227 847210.1922 696474.0999 672051.6678 541580.3835 628974.0931 603156.5857 571177.0706 1013936.68 1208654.657 737255.7995 644848.658 606990.8089 505423.4605 652067.8213 642428.0174 526190.0424 537834.3895 484554.2901 862770.4504 506810.8775 516949.424 625354.6195 578913.803 961601.8942 684081.1603 1355409.743 1204265.531 1376342.254 3140434.035 1534478.754 1029629.362 C02420;C06547;C15668 Isobutyronitrile;Ethylene;1-Pyrroline;34-Dihydro-2H-pyrrole M+ACN+H;M+2ACN+H;M+ACN+H Multiple NA;InChIKey=VGGSQFUCUMXWEO-UHFFFAOYSA-N;InChIKey=ZVJHJDDKYZXRJI-UHFFFAOYSA-N 111.0917 15.1 4;4;4 111.1168_24.1 2694034.134 2709224.249 1249168.202 970937.7849 2042584.656 1808670.553 2690246.427 2657904.097 2966656.475 2477459.667 2516190.023 2322814.424 3049247.109 2274093.135 4505969.45 2663346.579 2965447.843 2191544.992 3027613.672 2890385.477 3115104.023 1302128.87 3216643.667 4139502.49 1702712.548 1697299.751 2175420.391 3588170.119 2589203.274 1078214.866 3087179.471 2613118.066 3226560.678 2796675.021 2783675.46 1676887.169 2588997.518 1493494.934 2738438.921 3094309.906 2670846.908 3391413.376 2420993.588 2047122.337 1618584.132 1366321.988 1076173.172 1457050.297 2979967.143 2415282.249 586215.8796 214510.4759 1538838.475 1759739.375 1220282.724 2769738.166 3950651.127 2625146.218 2524818.345 2434506.649 3471993.089 2269280.305 2598543.069 2393529.885 2166304.288 2393997.97 2835266.619 3425831.414 3040827.497 2867144.622 3442724.574 3090695.58 1606453.982 1713499.238 2740083.471 3052839.637 3119220.824 2592351.564 2504771.065 2010072.601 2937655.52 3241961.279 2894278.625 3101286.624 2885435.531 2768371.419 3058977.942 3304641.418 2648947.746 3718969.729 3600317.267 2833713.863 1842412.827 1702443.17 83505.4309 0 2402986.502 2729099.155 1039331.433 765540.4051 1459003.281 1494924.714 2959526.906 2030283.422 2636922.301 3294662.962 2827198.675 2043269.607 1836766.38 2314686.123 1547992.364 2952257.983 2797792.298 2530768.13 5201023.725 2641653.69 2836745.593 2145089.894 2716909.836 3094824.822 1676689.228 1682734.083 2887574.843 2419216.867 3124096.016 2377258.003 3115650.975 2739896.435 3045416.071 2764426.96 3187310.709 2792770.746 2202026.177 2959013.088 3163361.128 3096395.661 4049929.002 3477415.824 3243745.239 2300656.218 1659545.793 1608978.246 493018.2992 592423.8612 3248379.494 2191300.522 1286958.896 1699504.101 1797589.14 1844811.665 2641964.828 3208190.954 2338389.757 2540836.5 3132209.52 3067979.682 1148226.537 638032.0337 1969531.327 2948631.859 3087076.789 3066321.413 3083536.058 1282345.483 3252737.331 2848552.452 2488435.67 1971002.959 1755493.183 2787331.794 2762678.509 2222690.739 2625665.354 2806281.739 2470766.505 3553148.776 2883323.973 1752826.234 2264354.02 2893347.55 3047361.887 3000306.454 2826203.19 3523449.403 2553742.022 1697618.956 1839576.258 764941.5153 1151081.273 2391259.286 4359779.019 C01545;C05354;C07288;C14272;C17145 1-Octanal;1-Caprylaldehyde;1-Octylaldehyde;1-Octaldehyde;Cyclopropylcarbinyl cation;Sulcatol;6-Methylhept-5-en-2-ol;6-Methyl-5-hepten-2-ol;1-Octen-3-ol;3-Octanone M+H-H2O;2M+H;M+H-H2O;M+H-H2O;M+H-H2O Multiple InChIKey=NUJGJRNETVAIRJ-UHFFFAOYSA-N;NA;InChIKey=OHEFFKYYKJVVOX-UHFFFAOYNA-N;InChIKey=VSMOENVRRABVKN-UHFFFAOYNA-N;InChIKey=RHLVCLIPMVJYKS-UHFFFAOYSA-N 111.1168 24.1 4;4;4;4;4 111.1168_259.1 809461.3036 1012328.91 1338037.231 1708106.193 748425.3666 843303.7176 1156990.916 1034697.886 1141305.871 1084833.715 762118.9948 660527.7672 1248078.135 938848.8367 600701.4582 942702.1772 1099319.542 784424.7473 858908.5275 808575.4111 1040502.018 1002486.083 327590.3709 718567.0566 508141.8146 715086.4563 648007.7117 984900.7742 1077605.654 904561.6991 549782.0632 784054.0385 736893.5294 844786.299 848886.1861 635720.2379 1045424.321 936320.6534 1174935.254 1007813.626 883801.6245 614508.5842 777258.6412 843324.5383 1043914.571 734641.8542 982928.4002 0 1099233.721 1038072.795 1272413.586 1006817.105 1143985.498 860157.5592 784008.8604 1114095.741 630314.8419 286444.2096 1268957.891 756402.9974 1190765.129 836743.5605 1457818.939 919094.4973 1230835.175 1214719.163 497775.2781 1339726.247 1519377.002 1015386.96 1037457.708 1397342.616 865754.3835 966571.2713 691370.2275 839458.4156 794131.7774 1248789.11 974487.6806 322634.2715 874711.1703 803069.5512 635775.2396 835623.4618 538239.9274 698821.9859 778633.8544 1059522.785 780114.8664 611182.769 615712.8644 439488.4509 440104.5385 724879.7911 845473.8592 762220.3057 888732.0841 1490175.664 843350.6757 391062.5339 1713095.932 663774.7263 989533.9129 903322.9651 718754.6707 773622.8583 731315.8207 1446097.461 818061.3456 1072322.76 697607.6072 807249.1705 994008.6259 642648.6424 748134.2217 555949.9182 601099.2922 888480.2804 822298.0205 629051.018 460152.4899 764988.1267 624638.0335 1054314.976 919460.7385 501260.0575 646257.5422 598862.1374 1157127.669 816729.946 454466.6067 559639.1054 1053988.178 901863.6705 1267512.799 1193440.585 1220364.309 1297797.299 897166.2506 917579.4306 899768.5317 759748.8676 850333.6648 869777.3438 849284.2798 692821.7638 1220396.604 791187.2663 682915.372 528544.1192 592512.3308 569562.1441 916624.3504 686073.3295 1089675.703 1184062.38 787878.43 1034316.763 453431.4355 1042369.752 882428.6684 1133417.417 1205833.089 1015415.812 1011799.97 1449828.061 683295.8488 1385962.185 696144.1573 1430326.656 613839.1497 609240.6282 485257.6653 1200990.537 1176329.517 1247162.93 1308317.362 853671.6183 558035.0085 782800.1578 788936.7678 813512.9462 1268275.894 761590.9805 450674.0719 464646.3177 646672.5498 651494.1094 556932.5004 373415.4115 1079045.53 C01545;C05354;C07288;C14272;C17145 1-Octanal;1-Caprylaldehyde;1-Octylaldehyde;1-Octaldehyde;Cyclopropylcarbinyl cation;Sulcatol;6-Methylhept-5-en-2-ol;6-Methyl-5-hepten-2-ol;1-Octen-3-ol;3-Octanone M+H-H2O;2M+H;M+H-H2O;M+H-H2O;M+H-H2O Multiple InChIKey=NUJGJRNETVAIRJ-UHFFFAOYSA-N;NA;InChIKey=OHEFFKYYKJVVOX-UHFFFAOYNA-N;InChIKey=VSMOENVRRABVKN-UHFFFAOYNA-N;InChIKey=RHLVCLIPMVJYKS-UHFFFAOYSA-N 111.1168 259.1 4;4;4;4;4 111.5138_109.4 0 1218306.509 0 0 0 0 496192.7346 603584.2848 0 0 568840.4779 3136654.434 1795625.9 1364307.882 0 867355.6814 0 0 561374.8846 557847.3423 1175502.265 0 0 0 0 0 0 750689.1547 0 0 0 1211515.66 0 0 0 0 901272.4946 608975.0012 128441.2552 451323.6794 557801.1011 684217.9134 0 0 0 946228.999 0 0 0 2836172.199 0 2611481.216 477920.5621 394506.4673 461881.2498 293637.3965 227930.2341 0 378887.7186 0 307349.93 572072.0694 2073338.717 384900.3133 1343163.485 168007.8878 223765.3193 273251.8372 0 0 0 861974.5739 149817.4028 211489.446 641508.9492 0 521797.2336 0 0 845778.107 69858.16407 354565.0232 0 1007305.669 0 0 1140073.305 1382543.118 0 308533.3613 1086584.117 0 0 0 0 0 1169834.695 175468.4409 2509010.592 0 236837.8186 251147.75 0 115950.1034 0 155278.2918 1007979.792 0 365490.8737 283181.9898 465947.6541 0 0 0 1032946.262 0 891678.9563 0 0 0 259780.6266 262647.0391 0 1846702.884 0 0 0 0 0 0 0 0 0 0 0 439001.3408 351664.2843 0 0 0 469906.0122 474902.7587 366300.8698 122302.5975 4672512.428 5311569.455 0 0 274086.384 280221.3382 197650.3814 300831.9091 308849.5124 280882.4669 266615.3293 196711.9756 196333.7112 683850.6747 292817.4747 224379.3116 0 196328.9579 0 0 0 200297.1479 309230.2785 285500.0274 318644.5245 483579.2099 195358.2795 206466.793 266894.6912 291960.2923 0 199276.2677 376366.5317 225212.5606 263492.9805 199392.6824 199776.3672 0 245494.4018 217749.0112 195033.5526 217806.2178 263531.841 551794.8842 0 0 300419.2874 - - - - - 111.5138 109.4 4 111.519_139.3 3911068.486 3493165.551 2525221.28 410648.5307 3605823.989 3795415.666 8190766.93 7746892.077 5266235.85 4947085.865 2992050.476 5570271.134 2287085.342 6631456.639 6237965.56 3496467.578 5374574.048 8647525.647 4136764.862 8308148.072 3534041.84 2011667.554 5639156.221 7866361.032 3804169.836 2564844.018 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2634653.205 4878986.854 6008722.553 4695073.468 4393298.234 4461944.8 4870142.488 4213201.381 6269012.797 6686589.864 5727267.605 5586221.326 4176046.988 3115799.049 4989212.949 3076630.838 1467565.437 1371042.871 1548522.135 4109883.721 2441119.792 5304115.338 4792725.685 6285339.287 3913466.287 3455285.176 3360799.526 4882689.508 4196924.848 6330862.12 3787118.898 843942.8526 0 2076480.992 763481.011 775505.6942 7225149.935 7647955.48 2964701.721 6854509.824 6017143.903 7853878.681 4612475.258 5433546.311 6869361.751 4884110.707 6384955.266 3403181.153 2703371.854 3029823.56 2736526.44 4668430.732 4303324.822 5315564.381 4728945.081 7205909.039 6765020.359 3946241.048 3470169.445 3885426.985 5926287.678 2934694.142 2572262.11 3650780.267 5699674.623 4068225.525 3929618.397 3914214.152 5556140.743 3273030.697 4008001.369 4269438.992 2101317.236 3697719.233 4172456.153 1930108.34 883864.1685 795349.5289 3802631.487 C18891 Quinmerac M+2H Multiple NA 111.519 139.3 4 111.519_236 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430094.8208 256907.9064 192297.7063 0 222310.7819 411232.8116 0 0 139452.0211 0 0 198565.4864 238203.4938 0 288713.705 161117.1393 0 0 288122.3494 0 437172.677 0 0 0 347988.278 364997.2021 0 0 0 0 0 0 0 0 0 199960.5492 0 0 1217603.358 0 0 0 0 0 368414.2809 374899.1631 0 0 0 0 0 0 0 0 0 0 0 256840.0678 0 233165.538 189662.478 0 0 0 0 0 240016.3656 214422.9372 0 0 0 0 224123.0642 257710.5076 0 1716376.051 0 0 0 0 0 0 848263.8914 0 0 0 0 0 0 0 0 259974.1949 239803.0459 0 0 0 231018.4037 0 0 0 0 691066.8793 0 0 0 0 0 0 0 0 0 288551.9808 461075.5903 0 0 - - - - - 112.0105 115.5 4 112.0129_114 0 0 78480.52747 132764.8654 4449321.902 4169417.926 530346.1265 1910965.478 2456425.291 4212660.25 3753469.884 3167703.721 3272794.026 2709877.711 1074482.696 3663718.947 2275168.637 865169.4108 2277808.887 1411799.644 2444795.373 5316110.008 1300697.609 1019503.562 4022481.976 4404016.316 1594981.197 2057000.079 2545420.899 1938214.042 1982071.914 1754807.365 3677395.682 1985249.458 2682072.007 3060781.516 2672588.71 2513987.685 1209449.623 1547645.805 1512420.066 3541457.374 3852744.946 2751705.21 4143145.279 4224295.555 258706.826 147572.7521 517557.9803 639681.9958 783274.7726 4674954.469 894183.5369 1031355.565 2496559.785 1472524.617 1226135.265 1840659.291 1755938.171 2258485.321 1275612.894 1349790.479 2771182.684 1588122.781 1826399.945 1340849.637 2012859.506 2124292.348 2412923.056 2187008.473 1816195.118 2824597.728 1105297.367 1092949.489 2307545.473 4223472.938 2280631.05 1304687.697 2218208.997 2852299.844 1551937.21 1527276.64 3440713.419 5027795.293 2441276.332 4811521.023 2926776.752 2429013.526 2108568.944 5425974.681 1801242.077 2978832.764 3989323.286 4001036.282 544027.171 1437869.797 686839.0814 293417.3445 286813.6813 240033.7606 662484.7662 558222.0393 3855440.286 1192228.945 3094545.209 1925041.275 2034800.096 2327675.045 2556122.936 1876356.888 2857067.129 1270490.261 4639605.822 2586059.192 1319154.265 1800668.065 1685368.439 2319350.03 2568922.279 2165840.091 550423.6873 456895.4063 2630971.466 2041669.721 4416954.834 4687335.839 2206324.719 2837042.12 6084915.515 5068937.629 4504446.222 2726064.283 3857915.139 1956671.267 4554467.648 1905797.713 1837142.562 2149065.465 2863831.881 2726959.478 2762297.147 2413334.949 1278283.682 280387.0515 429463.2624 1189599.914 710992.3847 574945.4177 689274.4172 687948.9848 3043415.714 1029300.805 993826.6275 1003362.165 2578956.005 3682856.619 2150537.426 3067922.007 1793169.533 3054722.974 3964810.805 4789533.341 4349615.36 3217050.401 2358974.258 3478924.852 1942548.412 630981.3602 658835.2944 3796070.044 3974852.505 1860912.29 789183.1162 3247453.784 4406284.541 5716525.244 3506856.376 2059750.047 5026448.792 2670212.891 3543356.319 2823248.241 1967281.059 1495264.645 2287445.206 2192131.38 2160817.392 581887.2129 479278.4686 561379.8211 536948.9786 C19907 Pyrrole M+2Na-H Unique InChIKey=KAESVJOAVNADME-UHFFFAOYSA-N 112.0129 114 4 112.0179_226.6 152585326.3 28389648.64 51684516.05 37047727.08 30166584.39 43024822.24 68751035.71 20108155.52 44227515.86 64687382.66 73794464.35 62230840.06 73940031.38 21495782.08 55705093.44 66383113.17 112290226.1 106808232.4 92808154.13 76773448.37 66574899.32 64961534.5 68909525.69 89988815.4 98953475.12 28242446.99 65273940.59 98472418.92 24833569.2 19462842.45 61170523.16 89882834.37 52883353.95 174722732.7 59771738.85 82746308.92 76483769.26 27152182.41 65116645.37 71825496.53 118379380.7 68756362.41 33454606.76 30484900.45 130196525.9 102300027.9 50224963.06 209719595.2 66700727.09 0 62111734.54 92368151 81392994.67 0 60285624.4 52692238.79 85064281.84 89117823.6 91961033.32 134765017.1 93047755.25 74896094.87 181521471.9 28543158.32 75178236.96 84610229.23 45664178.64 28814632.07 68914474.16 80865182.73 68047419.91 98852876.31 121061826.3 120145340.1 85205855.61 80462316.23 30968049.49 118781044.2 112556584.8 90201606.41 58702102.49 124951338.3 79830010.98 118968637.6 145711181 25972028.9 57303483.81 128831643.2 96217638.23 79369939.28 129082487.6 82964145.16 132270191.4 132392147.8 15083258.55 22404544.44 0 30469161.23 24611720.72 44824800.42 83154906.28 88890415.39 162308983.9 50320593.95 54224992.17 69530713.69 200273507.7 27809002.76 134535225 60543983.15 104474761.9 56580018.81 94552443.69 50610630.26 95196435.52 122406124.5 7120333.699 47345255.88 77566204.12 110925508.6 45236336.07 68361879.17 37196185.82 121933691 72200560.7 185601443.3 49863225.65 0 88373528.82 85349307.62 124817556.5 100256994.2 183274329.7 54563903.24 56937852.68 59316583.07 45694047.5 96382455.11 16162554.5 165683966.2 7759516.052 105944487.1 53714867.39 10176834.68 2581342.544 0 0 0 80866214.34 84804974.53 121401070.2 137701414.3 124940017.4 75195741.47 0 85015215.52 0 93291924.82 64935110.67 130081329.6 64796203.26 69596625.38 119707945.2 124969283.3 59613616.18 0 130885406.9 124479293.9 0 191019963.1 124021439.7 126164512.9 0 89155639.73 124322689.4 60099203.57 0 130513997.1 154954555.9 129372108.9 77828794.2 69095227.94 150323628.1 113040158.3 0 0 99567299.67 57642468.24 12802467.71 59216153.24 112578204.4 - - - - - 112.0179 226.6 4 112.0235_109.3 467468.7072 795479.9526 622133.0187 0 871718.3509 890269.0313 343458.3996 1162579.281 522635.1285 997173.2141 629320.1933 1062840.544 658309.7382 766579.9397 429017.8205 975085.2312 929586.442 324809.8098 708298.4827 382472.6578 445954.3055 499920.421 252376.0013 474604.8328 679476.4832 1539842.071 371532.2042 710655.1136 954870.0919 764813.121 507553.4235 362045.207 840040.2257 295317.3669 942425.1328 918134.1895 1046698.591 672526.2283 235823.8235 375967.1836 623221.2785 797554.3742 874186.7661 789227.1054 811340.482 381041.1917 165916.2856 0 0 24708.86959 0 642180.4173 1244878.871 852112.0084 917055.2616 617913.675 544600.9348 530286.5777 966651.6496 497188.8061 714670.1439 667795.3121 898609.4698 660431.6786 659435.1775 818614.8882 684761.5499 566328.4933 1618954.909 579242.3245 385324.8942 429869.5688 679362.3938 620884.941 442038.0116 444262.0188 557246.3514 535055.8478 485018.9604 1031002.427 455290.4007 555717.2296 669431.753 740078.35 519086.1111 1447038.596 1018068.955 460444.5232 343850.1538 763617.9411 609080.7753 324028.1523 390651.569 969004.2527 230811.1094 100238.6025 263725.5734 273435.2179 197976.6177 282300.0786 600586.1634 530926.5595 492064.3938 696905.2453 493173.2516 560614.7648 1675210.066 753669.3128 432647.4702 301746.7289 429831.4364 618917.2038 470013.278 744877.6008 431531.8602 424485.2112 985336.9462 368217.0537 672194.8963 731358.2381 489359.771 547012.5004 619201.9207 967283.4954 597521.7996 725262.1459 472696.1437 665770.5732 643497.0106 596035.57 1084888.446 1085118.395 418816.0068 485629.5673 915817.6375 622994.3945 398874.5718 564696.832 311183.6492 1043986.747 429189.9794 1147569.673 433907.5018 261499.6163 444057.152 242450.1011 218099.2071 275095.5304 521066.4199 510893.29 1006635.849 651070.8723 496279.6124 588910.2568 1013949.579 723135.6975 525464.6583 397919.9115 486591.4362 470939.5795 1062152.631 878313.1895 397575.0271 556051.9992 241985.3405 459122.479 406328.5536 555830.8372 570796.4508 661136.947 343982.9954 440379.1627 801611.0146 353433.6629 377949.3066 254380.3468 957097.8128 888364.1996 400780.273 1148021.168 1085804.782 427468.4323 800300.3895 664635.1523 663847.944 706732.2107 847491.2246 423786.5663 1307365.801 346874.7683 376614.3216 - - - - - 112.0235 109.3 4 112.0236_282 906145.2271 292947.8524 149833.2548 1316756.841 477255.3724 576083.2932 626490.1587 466085.0886 847984.1039 556394.1674 394856.0095 388049.3713 322644.4342 704244.9697 927727.4288 621374.6359 635739.7895 474132.6892 634985.4791 560479.6103 870142.1771 864392.655 575765.0769 596673.2657 611307.1594 230000.778 783626.55 669393.3922 659777.1502 757188.1028 996885.5336 1106171.334 886233.3229 648191.8605 503557.2867 358918.1168 790657.8592 465382.4173 524085.6166 629256.7748 637887.8171 1083396.294 711384.1534 374143.8333 849847.1697 519546.2356 135594.901 0 0 183918.2093 80049.73374 173970.8514 764779.5202 468388.0434 889293.462 985372.343 527383.9741 785921.1346 549937.7553 613332.7058 771182.0302 993336.1391 493950.324 1069273.261 530073.6193 956272.0864 1189272.049 505208.8323 484404.2826 546906.9224 705161.6863 842360.3906 296575.1038 705503.5613 783975.368 647550.0914 933919.3071 786288.0918 514708.4887 482804.1705 673892.3278 748006.3459 639898.9648 418424.1391 412530.4902 734605.5358 666144.9952 182655.5054 336467.9568 411782.4885 781707.6549 464833.9185 562010.9224 488381.3703 522364.7691 0 452088.6837 299648.6587 311569.5014 100034.8198 229859.2853 354383.1477 535845.7104 739534.83 551986.7277 436390.3771 1011058.588 1162438.003 1046216.061 642261.2703 765117.1427 601776.1929 702683.5066 553429.9613 761297.0423 419177.6781 490193.5147 676334.8921 495842.4714 414615.615 583492.1925 303310.9351 470989.952 1086820.172 669692.5952 480934.7627 878561.0027 1067829.196 974877.3506 734239.1708 343300.8636 481878.6641 979212.3754 637703.3905 632413.816 269220.9604 607692.8799 296780.4459 493526.8327 615837.3567 611343.7474 591182.9729 390213.3692 260663.4793 161186.0887 273527.9324 156038.3183 237582.5348 481973.4166 736352.1205 474204.9396 524948.15 973991.565 518221.3124 769832.5613 396157.71 771584.5141 841979.346 1288380.61 708754.4436 449626.4793 411967.1814 382233.9517 1162048.208 1125834.137 325571.4624 811229.461 606452.7766 628791.5201 410931.3076 383492.375 746266.9127 769128.0133 206208.4349 753051.0213 282361.4952 746872.6778 754196.4402 1098329.477 401770.2626 424873.1312 692331.904 704771.6146 850062.621 475438.3789 186643.2963 398235.2231 324098.7535 144590.2791 385086.7366 643166.143 - - - - - 112.0236 282 4 112.0387_270.7 758713.5992 826404.1144 1055319.829 0 0 659884.8166 772581.8109 927328.6143 465488.8496 685660.8103 261751.1368 788468.0026 258226.2236 818484.8356 481360.3439 734588.503 1377558.442 532199.7698 478040.487 477356.2579 656862.2735 393789.2902 277614.4855 646816.6429 597716.4764 652754.4199 577483.1987 160867.3649 562742.1699 374968.0319 964902.4246 638249.2589 325126.9713 539063.3101 606795.9698 450309.0217 371790.5457 553314.1872 631301.0753 1199724.396 580349.7362 606039.1388 652369.8066 648364.4811 979136.3023 571456.8829 736288.451 654605.9466 565895.7507 612545.1263 633168.0076 541524.5586 521392.3751 543284.7705 331862.3976 643556.1518 540903.2471 938883.7513 585181.5529 717913.0036 984859.5231 627152.3496 405285.4894 1121166.46 641160.0304 758543.8573 427161.7501 587235.0054 450699.6223 376462.1156 1336534.648 480127.9168 1034350.084 1055681.865 531512.1209 0 953623.381 160594.5226 321393.4522 832906.5995 890233.0874 1673533.401 689185.4131 761610.8466 499512.913 616852.0496 380310.6103 459295.2853 561383.0936 305802.1442 458445.0156 311979.4046 558100.8477 395190.0736 332302.7707 362612.964 0 671691.118 543263.2496 294351.0211 244775.7064 539548.2104 1133744.66 440815.1093 339965.4702 696943.8358 455902.6659 985146.8642 345855.4677 321189.2578 164777.1484 467005.486 0 469919.1806 826743.2241 962548.8226 297577.3385 314623.7606 430421.2916 507177.8278 822644.9969 963252.7997 474928.8927 1190340.063 704934.248 612840.1407 403426.0107 0 243651.06 724184.5246 428905.5004 467656.2774 561472.0086 364333.2959 895441.9237 618921.3134 296302.9766 829087.5808 1139952.934 1099184.452 250404.5916 827592.5194 0 0 493920.7791 0 587424.9788 0 296202.6954 0 1382323.151 263146.1003 237916.6598 124027.511 255296.9195 522048.6938 654460.1701 754035.1182 567979.8774 313239.8131 782719.5507 956005.1164 416505.8566 427947.0156 0 740413.3844 244085.4879 0 924914.0527 767702.0634 812909.4801 1091355.326 660219.0054 1072426.097 372070.123 777523.3447 415040.5474 281553.2743 656116.3714 273545.4677 561115.1047 723340.9091 536348.9833 355956.3587 605976.288 973071.2157 960927.9293 474007.6503 496670.0947 455424.6546 940549.0411 C01059;C02932;C03056;C03927;C05942 25-Dihydroxypyridine;34-Dihydroxypyridine;26-Dihydroxypyridine;3-Hydroxy-4H-pyrid-4-one;3-Hydroxypyridin-4(1H)-one;3-Hydroxy-4(1H)-pyridinone;Pyrrole-2-carboxylate M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;InChIKey=WRHZVMBBRYBTKZ-UHFFFAOYSA-N 112.0387 270.7 3;3;3;3;3 112.0393_12.6 793527.0692 462209.2016 198165.7118 0 125951.4547 1847771.204 0 166457.7587 378201.8359 0 317661.8386 210453.0437 243062.3659 480317.7776 375923.702 399615.8242 440834.0451 370000.083 247022.0356 223504.0682 306434.7332 289366.3795 194030.7104 249223.6826 1664342.59 184253.3267 305281.5456 284740.6851 258078.5163 313696.2852 397762.487 0 275601.0847 247180.8931 209707.5903 299174.358 338656.9138 247491.5478 246226.5715 287704.848 223169.8792 0 226532.9509 0 210988.4522 154974.128 162212.7339 298666.0141 167252.0461 297699.6606 403303.6639 199186.6722 132750.1264 397088.6261 414393.9539 491138.5306 535665.1314 563956.5117 567489.109 535058.8329 335577.0603 0 538966.3025 1112532.343 603961.6939 392349.1696 270142.724 417651.1348 0 335192.6249 179803.2898 305026.8833 323780.0596 330329.8049 251980.5453 338222.2049 456668.4521 509402.0778 477984.5306 426058.9842 421319.5277 511415.1036 455827.8585 360025.9998 0 362556.3876 0 359882.5538 0 173798.6394 242099.9834 293530.163 473821.7271 220117.3591 0 153512.5033 0 87528.94181 89943.12522 70378.32275 101336.5301 59598.23023 61975.25975 80105.40293 91243.51145 66765.10674 6193988.568 1937520.671 2686874.789 96843.09473 123501.0123 53726.00294 82966.11603 101561.3658 115519.7553 0 129698.6093 83482.44585 101235.7229 85176.22623 88528.54542 113508.2545 95910.14957 88495.21619 92114.44239 93706.86913 111732.7902 0 87009.60689 115866.4339 115435.6126 117534.5343 91082.7389 0 102040.815 100118.101 92644.70492 80858.9986 91704.38362 63604.84039 99890.26026 101069.35 0 0 107597.5073 0 0 165959.6575 154777.8968 148920.5327 123340.893 151474.5545 135432.7646 135160.435 6757477.005 169529.6387 149959.3586 168029.7562 172897.9593 175356.9968 172941.83 182126.748 168446.942 144310.1736 164679.0252 165260.1055 187700.1939 145894.3831 141901.2149 162610.4786 158801.1744 164605.5624 156978.6764 151473.9337 174312.7905 142963.2178 168887.3049 153833.6413 143773.9987 141333.3786 148653.3765 163653.6502 131869.302 0 161770.7265 171660.8873 133475.3434 0 158666.3546 148236.3975 146861.5052 C01059;C02932;C03056;C03927;C05942 25-Dihydroxypyridine;34-Dihydroxypyridine;26-Dihydroxypyridine;3-Hydroxy-4H-pyrid-4-one;3-Hydroxypyridin-4(1H)-one;3-Hydroxy-4(1H)-pyridinone;Pyrrole-2-carboxylate M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;InChIKey=WRHZVMBBRYBTKZ-UHFFFAOYSA-N 112.0393 12.6 3;3;3;3;3 112.0506_31.3 2278004.177 445431.5941 613700.0005 0 4979221.954 5085515.466 6747256.068 8710162.249 14698634.79 4940545.525 9720011.471 16119663.41 15621183.91 10480757.61 11163196.64 12742315.77 14420657 8552748.876 8254899.24 6340303.881 11242776.98 10101153.91 8436369.549 9811776.412 4460528.114 4238308.439 22977514.64 8011330.433 7457206.827 3435111.82 17654994.94 8319000.231 14476072.92 14509201.28 6416282.14 18675813.35 10395111.26 12321282.65 5016782.61 9267174.925 10334794.49 7158256.815 8928412.958 3244343.505 3620616.745 4733313.105 0 0 825780.9907 1106822.889 0 0 6388651.184 5374699.418 14387038.48 10134502.24 7442822.954 9003503.583 4522451.321 10058113.61 9942097.892 6126729.659 9855323.762 6395608.85 6892644.026 6767878.03 10587998.22 8934694.598 20712345.66 14637702.48 5963953.854 11109184.04 5565048.825 5471339.068 7609598.641 16639038.82 8545708.92 5823142.688 4670583.124 18131013.05 11915880.91 6206416.031 9113549.901 22084780.2 8428674.704 12649348.01 11725862.88 14070129.87 4600014.877 9899301.408 8549001.587 12418379.94 5159150.827 5190526.542 0 0 817919.7084 1064898.77 882602.8798 869125.53 3589632.53 3757438.235 7053710.44 15589229.56 13764716.66 7094645.824 8010600.613 6069890.568 6113637.622 19978586.61 23021249 6052057.547 8384004.737 9240068.119 11892203.37 9177814.043 5471448.169 10885686.47 6804820.802 7455589.933 4083029.801 1645472.814 14612189.03 9117102.635 9815947.825 10458019.94 6917646.607 18227403.8 10912681.17 11665650.42 6913542.269 8927588.403 22411241.26 7950612.206 11340555.03 5953095.092 8607861.345 7293097.4 7580315.419 7687401.55 4085333.47 3476946.725 852955.8435 804407.4507 853038.1769 2217396.471 2194447.894 2160890.157 5606562.115 4633175.916 6505787.875 10214874.46 9966231.912 7110006.178 7980474.465 10668282.41 5408764.781 13097896.71 7635425.646 23778995 8950266.259 8759553.713 5410986.309 2146598.362 2135550.802 25899433.47 7379368.737 5717182.938 5218438.454 7935211.051 9152790.562 8505052.32 12149356.19 9083186.469 8288137.35 12511735.05 10957696.9 9013536.372 6539526.19 11054384.34 10955593.13 11141669.34 5299495.551 21561887.63 7463330.54 5883811.596 2250542.586 2219153.507 2219086.906 2248320.371 3781137.796 C00380 Cytosine M+H Unique InChIKey=OPTASPLRGRRNAP-UHFFFAOYSA-N 112.0506 31.3 3 112.0617_167.1 4435369.716 2554074.781 1708983.132 2680179.604 3055576.137 3638063.422 2072772.697 2897477.77 5809131.517 4617535.014 5624727.178 4416974.081 4276945.565 4738288.185 4136456.159 7752482.472 3836826.551 3765634.431 4706872.211 3081719.37 3841812.502 3560132.071 4014738.53 2176670.419 2421604.103 1099562.561 3952238.816 1035366.371 8546954.346 3756173.161 8200517.351 4341291.904 7257959.544 7624565.413 5406718.181 5165248.992 4929093.689 7241717.896 3764742.438 5013885.866 6086830.372 1097395.063 5565491.76 1998204.206 4325166.016 5392401.458 2993465.768 2013864.6 572798.6034 6822623.176 3009698.35 5028065.717 1536787.592 7278710.588 4555480.77 1660309.558 1315596.595 3027777.156 4520819.267 6105928.885 5685069.02 0 9013291.157 3875021.41 3112979.468 4702077.322 4021150.368 2614208.299 3541532.463 7253102.895 3623222.298 7101860.818 2984277.63 1802228.25 5041760.569 4026084.997 4476565.443 5005304.888 2511138.486 5466379.755 1128829.222 4020095.12 6190722.033 8000798.938 3766842.641 7072017.085 4029454.363 1943428.502 4838907.068 2453125.778 1186914.606 3860647.658 4611352.246 2914727.949 4454242.914 2839782.929 4511082.875 3732637.92 5019240.704 1923004.974 2401331.051 2485248.441 4759712.499 2958748.051 2580812.414 7547720.264 5826789.467 2596708.135 8996603.239 8759108.913 4963665.037 694314.0884 3270828.206 4270888.973 1775415.224 980593.7319 828741.8326 3285126.868 5735670.164 3410815.353 4224628.113 2292130.766 3253493.707 2581588.306 3422846.941 3621160.045 5109191.624 5093674.848 4001430.31 4712300.189 5458425.485 10116122.89 5995413.508 5022734.625 4135160.767 5407860.589 4016815.72 0 2692236.459 4292081.009 8254338.689 4888027.931 0 1795141.567 3279892.403 3086224.203 6051487.142 928616.3103 1565386.992 740615.5763 3747450.671 3153883.963 1906142.234 0 4901391.628 8638438.631 6421978.129 5372386.117 6633624.155 10465047.31 2612845.217 5730324.353 3572995.801 3010677.908 2266006.128 4763733.862 4942781.534 1659857.67 2135373.748 7450061.575 3679753.838 7624729.346 1756138.011 2718791.107 2942682.278 2830363.472 3849628.754 6801912.404 1467175.854 3973951.539 1322338.165 4446496.538 2508005.865 4313244.734 4976109.443 5235055.595 7461583.772 7403294.252 4241544.983 6315205.594 4490090.158 - - - - - 112.0617 167.1 4 112.0757_14.8 274421.634 357942.3379 57481.46046 34239.66756 1559070.305 1689870.145 1917648.622 0 0 0 1805112.222 5174452.373 0 194410.9625 76981.24848 116372.8129 116409.0429 57385.35034 0 0 4188508.18 0 0 0 974133.5256 919942.2602 3020810.182 107809.9544 189131.6988 173029.9824 98039.93263 10362312.8 13980.30765 0 0 0 0 0 0 0 13995.40348 144298.0874 146626.8709 1419448.965 1430036.677 1075731.487 0 14644.52421 0 495759.3516 406641.323 300824.0175 2842495.937 2955425.035 708825.3292 1332156.086 825534.7618 635698.9097 398018.0072 0 609832.7796 283162.0989 328868.8784 2818190.95 1229337.398 0 728261.3789 417867.8173 0 301468.3233 166840.4712 3789517.078 2578600.796 2184934.525 0 80960.00289 453874.1301 2583881.966 441858.2847 470933.7296 475769.8401 609738.1185 5225198.374 231409.9904 0 44693.3723 0 78824.02224 0 0 0 0 0 937653.1338 0 52718.18593 0 460055.0128 395297.6968 309753.3353 2122905.271 2642812.712 0 174893.0311 272403.1719 6785393.472 311151.7365 403220.9627 468428.7906 897494.5752 707186.5278 536193.0473 703157.6205 688931.7224 548235.9276 574729.962 321841.5692 410140.4032 210014.8232 420316.2289 991733.213 3118667.49 228085.9467 0 130683.8986 241893.8362 403871.0303 677309.1183 472362.4555 710178.3506 591005.8407 481285.0114 372215.7615 343257.5173 266136.8225 304982.1414 291503.0652 278705.8041 385437.8342 196652.1544 3946012.311 3343314.981 491711.7934 667028.9795 722609.7597 350784.1024 330591.2027 306537.6654 471749.6916 533478.3641 279026.6411 303129.0984 303629.3852 298637.4272 285180.3626 317517.4039 356689.0003 346723.0333 1439120.175 314742.6861 314296.0706 307961.0984 5007202.611 4959752.966 10126366.73 318982.3662 303810.1079 575807.7681 439603.0514 318806.9227 352695.6802 358458.5692 339188.8157 312250.0505 310069.0604 303274.4508 284444.274 273942.122 287026.831 303785.6479 300251.9652 299189.0977 316402.6248 304341.0138 483252.7692 527953.5645 444754.6156 294041.2289 287713.9995 400102.0365 698829.4078 C19548 N-Vinyl-2-pyrrolidone;1-Ethenyl-2-pyrrolidinone M+H Multiple NA 112.0757 14.8 3 112.0757_246.9 1011446.402 1516444.848 785635.9139 1438335.324 835578.1774 627506.7159 718153.0558 753804.6353 978828.7843 937494.3774 810831.3426 913054.0863 537873.6124 899806.1983 1020358.066 997827.1037 665902.9563 829327.6966 932398.3621 376387.7609 734664.8132 836733.4639 581764.6485 971041.7533 1062018.723 863356.5104 743903.2739 595675.4373 886332.5079 1171850.866 1029488.141 1063319.891 957066.0977 517809.78 819271.6948 370470.9201 982187.3537 849037.909 760145.7106 673352.2418 660174.4209 987116.9596 744573.8382 1158808.253 953340.7707 428483.2201 853153.8055 924916.2326 374263.851 1085278.132 1087151.452 1271962.188 451027.0826 1430393.963 1083682.032 1060616.902 1169949.728 937506.8881 743325.045 896529.4728 1204506.706 734508.7256 771595.3449 996181.0496 1325129.008 935813.4146 745825.9245 1088479.341 853926.8496 984457.3754 667625.0121 611455.5419 721254.0987 752501.4051 1063609.502 725417.6109 1152926.282 1052740.015 912876.1528 1252817.308 725274.4956 1068809.474 654505.877 1005304.391 1188990.302 108368.1221 468402.9455 634151.2749 473175.9973 887012.8239 663894.6576 166351.3104 579912.9952 325730.4884 856827.9668 448871.6897 639326.6436 1120146.947 745100.898 810964.254 675613.1708 816836.0415 499924.8114 386449.9159 804230.2501 817661.7432 669874.4849 865096.9917 804133.2704 1369734.236 1158731.521 682353.4568 1137455.666 879779.0126 825054.1883 919049.1194 1034206.436 542953.9616 1090923.074 613248.1516 901755.7137 572431.8663 607069.3271 867369.5364 775077.8359 297382.4962 969334.8645 662431.7832 1058470.209 973338.124 1358830.498 874228.3968 764578.8992 459520.3954 914678.7505 547995.3358 940597.4607 951564.0203 668406.4399 952087.0039 829995.0492 598696.0913 928318.7304 747066.0131 895869.0062 780605.1149 901253.6375 786710.6322 1140753.565 1128517.321 558136.386 304907.4177 1222336.213 719385.3561 797174.2493 974926.8076 918801.2824 1330575.261 490779.4173 1029880.785 384363.0562 947026.4699 1074889.392 1019938.656 1501598.534 494132.3558 529845.2923 684327.161 660431.9821 1169190.517 799502.9389 951817.1023 1505113.177 1141052.485 440265.2922 703846.5931 606903.0935 817482.3962 701409.5002 461508.3724 340451.4468 403404.2173 878553.0555 1014443.943 833365.8168 988034.2401 495261.4065 770405.1231 838606.9891 886084.7421 685043.8471 C19548 N-Vinyl-2-pyrrolidone;1-Ethenyl-2-pyrrolidinone M+H Multiple NA 112.0757 246.9 3 112.0757_97.4 1227745.627 1780178.471 1593432.151 1611404.978 4342070.797 4234090.956 704177.9114 931222.3733 1306305.909 1726670.062 1873231.995 1289592.631 1641111.775 1894948.642 1289217.172 2158304.507 1590608.51 933003.4262 1117834.676 1219646.785 2003695.228 2539937.565 1948417.585 1386742.218 4159869.866 4572414.607 1066745.958 1606432.212 1830358.196 1488329.347 1570676.082 1476073.871 1854400.827 1278125.427 1505695.826 1247071.496 1581735.958 1713151.028 1058026.417 1340412.471 1509463.073 2441929.215 2172357.498 2225862.953 4720083.921 4303650.157 1470780.309 1388129.24 1826260.445 1694163.95 3241597.928 3062139.213 1408830.573 1871610.794 2034896.297 1183654.987 1472224.701 1655703.172 1630160.331 1304016.418 737756.1456 1632429.355 2608453.029 2274988.735 1517715.816 786668.9864 1203859.417 1623684.667 681515.4487 1364125.868 1068217.334 1526634.929 2148656.976 1631835.81 1039279.679 1663877.24 1424714.24 957857.4505 1580328.518 1644302.734 1425106.946 1587268.153 2282587.199 1249996.902 1537305.77 1405189.072 1278260.778 1042291.256 1418958.205 2288116.481 1264524.536 1517051.505 4738191.914 4953043.018 4223672.166 3269606.644 2067352.858 1237453.816 1869240.291 1482865.079 1334605.372 1162558.629 1349958.658 546444.627 1081221.589 1136436.381 1015942.566 1203991.386 1683325.958 2132931.259 3174258.061 1398695.948 3631314.327 1884902.342 1072231.731 1306850.449 1003044.051 1632388.917 1349013.165 1411410.191 1009912.583 909036.0933 1090557.505 1004834.673 2909804.227 2149337.53 1184984.463 2082956.712 3385208.204 2747289.739 3125793.889 1218019.666 1608967.135 868411.1731 2987047.79 1319203.825 1267353.1 1622187.03 3284875.208 2432952.945 4386893.42 4349474.071 1636759.352 2153666.833 1760187.265 1709076.665 1214325.92 1069362.86 540162.328 686498.4607 1912861.96 369979.2089 584477.0356 539425.6888 1616303.602 2044233.841 1534362.738 2015118.994 940959.4822 1383018.37 3161976.39 3675963.397 2895799.534 2514582.325 2738902.836 2031597.932 1064578.639 687096.7989 852346.6299 2646468.486 2510049.861 2228254.1 755711.4909 1930099.069 3080018.963 3348860.805 2443790.427 1057629.22 2018588.942 2905724.081 2792946.647 1886008.79 1921582.377 2366273.953 2095173.333 2896450.874 2680099.648 1062292.531 982252.6855 1098741.059 2870910.321 C19548 N-Vinyl-2-pyrrolidone;1-Ethenyl-2-pyrrolidinone M+H Multiple NA 112.0757 97.4 3 112.0869_91.9 27477623.63 28494978.96 26343503.49 32274649.35 18173331.15 17781491.9 5888747.508 4879237.334 6440429.906 7024655.054 9012195.901 9467355.794 14432108.85 11245883.36 4851833.484 6862532.334 3214149.968 2460831.565 6024041.148 6672069.349 8203933.204 15211441.76 5002797.277 6369961.374 16536578.2 17742182.64 7883112.541 6027339.306 7095199.47 3752848.959 5097576.173 5314543.235 5124493.712 5671647.756 8865527.606 5566419.995 10098736.02 9131803.778 4379037.378 7952847.595 10440213.96 8888987.63 5748492.321 4807997.166 12535424.1 16233700.97 27748520.52 26972608.69 27585370.75 30966847.97 35617938.39 35532816.43 8663656.676 8635380.161 7368967.47 4809528.003 4868280.912 4781130.317 8183547.041 8836424.657 7383303.806 12839829.54 23876680.17 9270564.835 10171014.42 6132046.146 3504469.401 6873737.681 7450123.838 6210207.188 5737128.676 6073851.702 7199035.189 6795276.614 8859657.542 9511148.16 5517361.498 3354904.795 5151866.091 6177465.185 4574501.613 5567195.054 10412283.64 9648378.679 10441670.83 14118851.3 7759612.163 4785716.979 7716922.854 12443085.09 6007033.906 5293714.571 16593926.24 14310299.49 22110904.42 24768907.48 23979476.3 30354298.35 35875051.47 34250717.37 6254371.717 6323410.67 11818284.81 3290149.997 12097554.86 6980525.786 9372892.05 9074172.77 14265077.55 9897241.56 6970327.845 3161474.488 11822366.65 6793578.144 1720729.985 1366117.584 3934836.729 7373587.127 7017350.624 11206256.63 5295812.918 5293428.193 5853484.462 9192302.407 1637940.764 10194753.24 11594628.52 4839482.06 12780924.18 8493389.83 7384952.034 5692864.041 9571191.9 4794680.2 23139485.85 5928732.845 6793653.064 8993438.756 13449044.21 9170997.334 17522675.78 15021424.18 22211171.03 18868043.95 18763775.05 17701811.82 20897980.15 24776816.03 5483386.963 5634718.679 8232212.719 5160570.425 5528047.134 5379968.532 8350304.37 8902206.13 9181098.04 6161336.019 3917467.299 6475663.597 15999586.42 14333637.9 13109693.85 8805374.511 10014784.46 8029199.917 5425835.6 5675523.238 5145587.023 9809868.754 5378448.79 3424404.386 2510270.888 9702102.449 11621808.61 11526445.03 7816100.488 5267607.27 8634552.247 8444786.814 12650048.9 8401163.626 8944855.818 6676294.153 8858540.367 9878469.221 12084392.69 24079428.88 23776102.89 23349785.81 46516076.71 C00388 Histamine;1H-Imidazole-4-ethanamine;2-(4-Imidazolyl)ethylamine M+H Unique InChIKey=NTYJJOPFIAHURM-UHFFFAOYSA-N 112.0869 91.9 2 112.0887_95.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 554249.9407 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 484035.9347 0 0 0 0 541777.7979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 744921.811 309250.0376 0 0 0 0 0 0 0 0 0 0 0 0 768191.9217 0 0 0 0 0 0 0 866368.0875 0 0 0 0 0 0 0 0 0 0 0 - - - - - 112.0887 95.5 4 112.0995_10.7 0 79571.45724 55087.64086 131435.2657 120829.6176 93229.78072 82217.51289 161241.0028 101752.4926 98082.66819 0 140523.4258 73474.49045 101831.674 171416.2768 227978.8019 107062.3032 214245.9548 119458.848 169330.5459 0 182502.6025 133658.8653 147333.9566 93750.51478 71661.70246 86039.17924 93680.64885 97424.53113 0 177885.8619 51887.31551 96479.94376 94864.64347 95531.16444 111023.2357 88082.99057 0 123305.6661 54589.2639 0 49532.83368 66425.01815 174165.2682 38946.74802 0 93412.36368 111338.0981 128390.0427 49520.02387 83952.27378 75001.77126 56106.38896 84189.24119 175064.0266 89790.08762 48473.60239 76163.35447 15565.03075 166199.8954 127492.2663 52587.86592 60813.07101 0 0 76114.6322 104924.9965 95813.93196 23511.19011 264208.0641 102784.5386 48327.43558 68515.06536 97650.98301 157952.5438 90591.79044 66034.65887 121889.2052 110811.5326 63222.05508 178166.7494 99119.29507 139317.3827 73478.09298 226315.4257 224369.8569 116289.4661 84152.69948 169714.5428 150150.3366 139443.6177 138001.8814 407447.6633 84225.78289 103123.3798 93892.72425 85975.35532 89766.88867 72261.95272 94192.49902 48087.82557 52156.30276 175583.0109 107769.6466 325051.355 110066.6622 117014.5254 198091.8694 155050.5598 116204.212 198799.3719 173184.5371 126051.0766 141579.6052 96763.45194 75143.36799 93625.00902 97111.11566 80791.21247 183427.7654 124617.1329 94807.33623 96195.28555 111182.7033 33652.34091 100944.886 125925.2683 172716.4762 0 73263.00779 103498.9292 76205.29803 87657.90914 109046.6682 78488.78581 63196.99323 99076.70082 110162.7093 131517.649 181363.4276 100687.8584 79449.25757 73330.64665 69214.14587 55693.13854 96181.14117 102799.6373 103232.5779 98758.45595 100180.4584 101231.7134 101396.758 105149.1974 113855.3874 100865.1007 104788.6145 120138.7981 110787.418 107868.988 113932.7413 111458.1056 114183.0647 104325.3525 113060.6579 92487.10485 103851.7537 106991.564 104267.4663 103342.4928 104194.0748 94086.21151 89184.66187 83110.57182 98573.59908 122701.469 753653.1068 87903.24026 95679.11609 97878.79223 102107.0701 89383.21503 108794.1338 97355.57665 91246.68597 102385.4752 88715.37006 93219.46882 91019.6204 94387.52993 92149.0907 91955.79209 C02724 N-Methylpyridinium M+NH4 Unique NA 112.0995 10.7 4 112.1121_12.8 453498.1339 293920.6331 264242.1297 247056.5979 1023985.516 631376.7539 182193.9303 175582.3858 196947.522 136748.6383 215967.3818 0 164059.4465 0 185165.9298 0 157032.652 0 0 0 0 52677.72585 116382.98 102883.1692 69960.629 126221.1616 55842.12567 145421.7105 71519.57357 0 116753.0579 2703004.952 302096.8105 0 103299.0885 0 160140.5028 0 69070.23375 114587.8013 0 0 207530.2092 157014.5831 0 0 95843.32488 0 118680.4072 121466.6507 120899.9995 159245.4156 201348.3265 401712.8019 0 0 414610.1708 181092.564 208376.5773 247283.3978 0 243974.3001 259293.2553 322166.1122 254569.9511 256963.6892 227775.9055 111767.3902 224503.5351 0 178774.2987 187533.1765 148445.5442 251381.9327 132200.7358 186993.9699 205808.0814 145018.9995 198834.7199 184532.831 210937.8084 23853.31254 0 155835.4185 2881953.596 218425.3534 177015.0162 78056.4868 134468.955 153278.6269 0 142665.2176 0 0 147595.1637 458487.7009 145584.8435 0 0 0 0 221227.409 0 316849.7105 0 0 191899.7513 0 292416.1317 128663.2933 395008.3232 0 120995.7393 0 246678.3377 258337.9776 312996.2983 515666.1457 164524.571 189300.5389 86581.94568 0 0 0 203467.3512 220227.8535 252303.8286 0 0 192957.5989 373493.0293 235829.8778 247545.3554 474432.1805 144213.7752 168391.4824 128875.5992 238273.2357 0 195358.6183 0 114959.7495 48098.75237 185972.3689 0 86642.68274 83884.67839 82125.0164 136492.0549 61421.5468 76305.86905 102387.0269 114766.575 65394.16384 93158.92036 98143.2573 107323.7707 0 109381.8549 106841.0642 107449.2281 96019.4859 1420722.88 0 3037495.351 61702.98981 0 80228.4918 115411.7844 0 90021.19948 99223.06548 89377.19063 0 97388.1119 228049.704 92347.17765 89872.24563 86004.84814 90520.62791 76417.26286 89551.27025 86251.81825 93630.73616 97587.06004 68270.85104 81821.62048 71773.36735 93882.67997 71095.0571 820766.2936 - - - - - 112.1121 12.8 4 112.3721_113.7 0 521201.9597 161926.9513 626364.0116 3190578.343 3011108.939 1363963.066 2039141.403 1902312.227 2966393.358 2974242.027 2488310.825 2777060.775 1817984.669 1040775.426 3447320.273 2037497.316 1244439.525 2060889.427 942772.6453 2313286.941 3306673.684 1153183.092 1676194.154 3251196.157 2973466.734 1518009.745 1539168.135 2236515.472 2303578.106 1770823.761 1489385.188 2889234.465 2513827.946 2133996.485 2286899.237 1796021.012 2094720.483 1601176.376 1458558.673 2937105.35 3119093.004 2932951.962 2720794.087 3938242.788 3144856.179 793884.5963 625341.3225 1071598.81 193083.6243 0 0 691854.8575 799703.477 2632893.582 897359.1489 1703595.899 1621357.216 1362557.949 2516119.755 479655.81 571680.3575 1746057.253 2319360.943 3271189.36 850286.6453 1525942.201 2419767.543 1786436.702 2174498.396 1475156.058 2522020.757 1205346.276 999128.1724 2510190.973 3019673.362 2570205.651 1688703.922 2218639.676 3886286.516 2163809.351 2149333.529 3214619.579 2792331.171 2571975.725 4720906.242 2407923.585 3129117.429 2309225.259 2787980.26 2032788.19 3477728.368 2033402.783 1972988.96 0 0 0 541844.6976 0 0 713879.2475 731255.4738 2352870.311 1397709.379 2637304.192 2018204.117 1762148.462 1501882.693 2048150.772 2346137.765 1471600.149 1555951.749 3240953.37 2216484.58 1455852.545 2134909.53 1891752.81 2444023.168 1767306.9 2466748.066 683593.2962 553422.7913 2059788.208 1693355.085 4191659.158 2796497.161 1805581.22 2421527.401 5267518.125 4957031.119 2150102.62 2480218.836 3802729.7 2031947.461 4016093.655 2138540.426 1576518.78 1881647.177 1807231.42 2135294.823 1237085.972 1582361.206 0 0 0 0 0 0 642986.9496 707036.2265 2283807.683 582439.3701 961962.9416 668824.5755 1977080.005 2960040.201 1033800.137 2197528.016 1782894.971 2004854.709 3481814.753 4121278.956 3358777.596 2350262.931 765432.4541 2558946.774 1383664.819 675704.4734 571115.3129 3641848.521 3845523.366 2123039.577 796673.4297 2696088.878 3794787.378 4144500.273 3185888.362 1658855.572 4056871.613 2690273.954 3290104.573 2573202.279 1938342.878 1551416.639 2487889.428 2328239.681 2190398.172 730499.8619 1860676.737 350032.4755 0 - - - - - 112.3721 113.7 4 112.5171_284.8 1117204.259 421145.6516 0 0 993332.338 1205484.71 877593.3608 0 651188.1212 1054236.995 730067.0808 822535.2974 794906.2228 1682452.902 0 1440404.486 1362325.335 0 2534445.268 717128.47 401944.3704 2042821.763 527789.7494 0 306057.7216 439549.9314 0 0 0 0 1549620.027 2992790.383 1412987.393 0 1920336.007 657700.3308 0 0 3217518.885 0 241241.7024 516652.7123 1232441.084 669443.2388 1119015.456 483049.2672 0 0 0 378429.1603 419048.2528 1192257.257 967624.2098 837054.269 0 1130148.402 862391.4622 676870.6574 1146124.926 764897.79 825118.8709 438177.4329 1946296.176 1240792.126 1105914.278 2192677.044 2617913.837 1759236.489 4057860.382 0 1504214.991 1334761.994 925689.1045 818651.4449 332761.5173 1341998.936 585558.6811 902048.2458 830852.4216 1552773.922 1214004.176 889881.5567 568272.1594 844890.7934 2599487.553 1857023.26 2161730.668 877004.7531 426565.6618 982352.9957 865609.836 794684.4027 1162815.174 1200775.172 521726.122 542068.9032 898014.4885 314255.7597 318091.8835 990907.0075 812230.9725 817439.5208 641524.4224 1325609.285 1312264.631 3535786.153 1221828.252 2209425.389 941775.5124 921773.2774 1349110.188 900623.8442 220021.9443 2577694.803 1117116.82 542213.8237 725338.0769 930219.0698 1169383.097 953238.6852 1017153.525 1147336.589 995998.9208 1189213.348 809072.4426 717959.2364 1207617.166 1433752.353 575027.9077 689121.2765 1080270.305 882241.8592 2662197.159 1148472.679 1329117.912 844031.5384 1347404.137 1504735.773 620438.9565 1140274.138 1347556.586 1513044.246 668646.1813 857246.7262 314516.2255 0 0 0 1005170.248 3288405.881 1476385.075 807453.3576 930060.5752 1935586.634 1426729.243 1158957.85 1106604.264 1042113.112 1906986.471 1013889.645 710875.8057 1133372.525 1189455.868 1684228.372 1425133.675 451561.2634 1039067.834 1268183.262 1842215.861 988021.4808 252603.5161 679031.6584 1051097.591 1004735.843 1369764.828 1533143.174 776187.5721 713742.2482 1138048.039 1108241.053 1347038.336 598925.1589 3347397.522 856401.8803 1452291.527 936886.3444 1352316.733 453856.9541 0 152567.8423 1370454.804 - - - - - 112.5171 284.8 4 112.5196_226.8 3845719.857 2745914.851 6766717.952 4601020.946 9821991.555 2266501.064 1677308.879 2199345.095 1158803.53 704897.9243 494235.7134 1257892.237 2612073.144 1170324.577 0 6030034.576 7943243.557 5975457.487 3204430.754 6361999.05 5845935.187 2046405.679 6850104.984 4607151.983 2824935.527 6044678.231 4463908.651 2672343.902 1566321.098 3037517.349 11246117.71 8555995.768 1159879.579 3247288.674 7673353.585 0 6188142.783 2482015.636 4086667.681 2892767.173 11956377.98 8607431.282 5256996.521 1069784.8 4168314.067 4794096.799 5062440.115 10377935.14 5213074.946 0 3265205.368 3560420.651 0 2367714.27 4399695.383 1838011.597 2604702.573 4332645.414 1616903.583 7669452.399 6687393.676 3459074.774 1395028.507 3556831.376 4373563.79 3511032.1 5029578.383 351482.5466 5033811.54 4670817.337 4129153.792 7168526.32 9080927.494 6474837.206 9217426.555 8699049.878 10358353.79 4991178.931 8766110.461 4649912.223 0 9561319.608 12896213.28 9125928.027 7254001.877 2860945.922 9711642.362 9554748.276 3656465.271 8593470.683 9732682.074 5048245.989 3777728.086 4740124.594 1248242.121 1441222.57 3702459.77 1801980.618 1492758.894 3563532.372 8957281.307 6143917.037 5979831.197 3006736.922 7951943.912 6160462.815 0 4468830.988 7592175.657 4864143.553 662987.0232 1934888.208 4888776.866 4743059.032 9129369.673 9396054.582 3056178.356 6654975.588 10409565 9951235.05 3457080.642 7469326.113 3856998.63 1326060.193 5076478.165 1998924.882 3677203.984 0 276023.5667 3236923.743 4911534.262 5576577.464 8000379.318 7729580.015 5189702.211 9926118.537 3355539.851 6045225.275 3580912.246 0 503369.8285 711792.9788 1955547.581 3030819.603 983712.7187 1065064.205 2381792.446 2582309.556 4773642.801 3251156.192 9604938.93 556644.3204 9705467.542 4499641.164 0 4382022.242 2502787.897 2804953.171 6423554.892 6867567.231 407641.8726 0 4024368.14 3319881.406 2963802.151 875060.8085 5503577.975 6944639.199 5146778.08 6047684.104 5345672.896 0 4928583.911 7390791.524 0 3857227.814 0 6734408.474 6750041.578 12046847.72 0 2110512.343 8144254.836 0 5280887.4 0 0 2976712.259 2111587.861 6168103.693 8689866.917 C19096 Sulfallate M+2H Unique NA 112.5196 226.8 4 112.5333_92.3 0 0 0 0 0 0 0 523914.5438 0 1291242.876 971455.9443 1487544.804 1192069.818 784452.2563 606911.1058 666980.4507 1009489 8549925.99 0 0 379474.3473 720594.9916 865151.3764 652396.5513 0 0 0 1453039.152 676988.0747 0 595947.6515 3649159.824 751168.3965 625155.3902 312781.3623 1161011.236 944758.5081 482566.9445 0 537089.2064 340300.7399 775966.8803 701842.3834 409849.869 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 505282.0942 0 675211.9825 0 0 0 0 0 1112224.054 0 474854.6613 0 496335.8736 0 464524.5738 536586.2245 0 0 0 0 0 464368.2531 548239.9905 0 1497405.97 1611922.687 520666.801 527058.4949 0 0 1322600.991 0 3455888.173 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 112.5333 92.3 4 112.555_288.7 0 0 0 0 1912389.713 2154321.138 1707754.632 3208801.34 3433057.694 9137384.207 5396605.244 7952045.592 6886222.522 6199377.547 3987033.132 5653079.195 6063658.252 2333098.788 3041547.465 1339080.166 3731169.982 2888841.709 7735325.782 7044305.618 2662928.507 1780291.216 2677182.166 4017450.907 2867527.358 5735260.464 4442202.652 4215236.11 5431660.443 5818618.838 3742697.647 18343679.38 6780374.635 6272620.492 2700488.431 5669617.768 2592434.656 9371926.927 7604080.024 5863199.819 2222442.055 1948609.86 0 0 0 0 0 0 495914.6616 684687.4506 7625634.354 4014376.253 4249333.724 4970590.273 4349693.824 7895576.272 2272160.475 3101294.372 3032994.713 1331071.013 4472144.418 1448694.899 939618.9212 10772616.54 2650648.223 7893646.901 1706125.852 7033505.344 387394.8459 236503.1847 5879499.063 5219979.337 5499598.279 3964323.209 4246015.799 8364165.181 6002582.725 2775806.844 4333269.466 7176533.276 5203241.067 18267425.93 8621431.747 6302094.347 3119389.715 10912090.9 6031276.713 7604677.962 1008013.89 1140260.426 0 0 0 0 0 0 0 184330.3448 2166428.031 6374279.703 10555049.08 2808451.452 7469061.885 2582727.941 4363433.222 4219415.746 5544488.418 1160429.01 7829287.912 7672629.31 5485920.523 2011896.824 8888718.095 4000738.064 7704715.182 14651752.15 113811.4051 0 4831071.5 1907128.071 4736790.626 6361514.556 5151258.223 6770910.152 10574459.22 8842320.127 11647689.87 9384930.217 3310093.64 2355081.921 7984545.746 5185026.728 4150866.746 6745441.286 2997345.996 2504563.482 248635.0523 280322.6215 0 0 0 0 0 0 0 0 5414700.253 1365566.634 2592356.324 1247902.987 4184428.105 9274903.066 2710827.375 10165685.12 4697991.836 4452625.664 5631883.425 4298366.603 3004377.791 4338670.999 3691468.492 7711491.02 5237621.459 0 0 5199963.918 8102813.623 6154967.566 2839462.879 10865545.77 10526968.16 6982072.432 10365565.97 6228355.405 4603295.304 12767059.07 7822378.866 6714182.418 9152960.461 3605240.77 9154081.615 0 0 0 0 0 0 - - - - - 112.555 288.7 4 112.5551_89.2 0 0 0 0 8616912.54 8450756.19 14375596.95 37746019.45 42148999.17 79619697.93 62816424.51 109060145.6 87392565.62 51038908.74 44843190.54 44862862.02 65720948.86 22474041.43 27287282.12 16592066.87 22236078.87 51093106.1 63403633.35 48746159.4 7525831.184 7770211.862 27480557.22 37263718.85 45148793.92 29366075 45672574.29 27206358.44 54129705.97 31003798.44 22212658.45 101568077.4 71523824.19 38170228.14 19566025.17 36293649.31 34444979.75 65104890.96 56452184.96 35055288.93 7210757.149 7014705.114 0 0 0 0 0 0 2099394.115 2037829.313 56122137.18 40885712.1 43621163.98 47556781.38 42648030.14 75824192.68 17069261.42 46044717.01 27050883.12 35623717.74 29831435.51 21841096.91 5939306.43 66436242.98 26645449.59 53788347.19 25869786.16 52360101.46 882289.094 646325.7544 50728680.89 36881348.98 43881798.64 25799595.26 27169587.37 57847702.4 34947460.68 24385438.9 42517109.03 49709373.14 36033059.43 126445227.7 52128448.81 50740453.26 27145692.72 86914320.1 36901358.51 49794081.93 6608204.067 6860664.206 0 0 0 0 0 0 1761463.723 1825227.454 28395366.51 33968211.13 69959010.42 22222169.58 42146464.24 23235264.34 30087527.15 40858541.03 55303554.15 12414789.7 60894048.45 50090970.24 41311113.26 15518290.3 54584237.51 34366198.85 46437800.11 90297265.35 1466740.825 1631765.236 30614900.69 30543013.74 43381958.8 42788616.79 34149166.35 46255077.13 107091840.7 70944443.16 91921850.74 67294650.51 39385386.7 18052105.99 70404596.34 30583102.69 35585022.63 40234788.67 26120021.16 22617840.48 6375160.915 5597489.571 0 0 0 0 0 0 2009209.2 2234715.085 37458571.92 12867552.42 18607271.64 12744742.73 32179871.87 74772881.8 19547022.17 66553325.25 36913661.26 34075588.95 47174052.76 40988112.97 36531166.7 39039495.55 42904913.53 60090658.11 33266203.98 2112723.293 2033879.856 42929563.89 60255662.18 39437246.47 26183621.06 72382354.49 93937746.21 101333065.7 64596054.07 38664069.19 52478394 70683604.76 53892884.92 45259647.1 45685554.33 26842457.18 56876456.25 5362740.992 5617679.537 0 0 0 0 - - - - - 112.5551 89.2 4 112.5581_61 2623649.827 7097101.378 6317082.791 7549271.462 3612636.77 3455163.309 2070219.838 2669439.16 3563844.066 5237608.501 4123979.431 4115239.622 3120260.815 4209608.897 4924465.848 3294942.186 4404389.834 2096030.862 4441171.301 2406268.947 3057831.405 4119269.472 1893123.982 2292376.079 2322442.345 3820624.679 1675544.654 4818767.13 2351732.226 10677909.06 3807954.384 3798329.002 2840126.329 3226951.207 3953056.203 7143357.216 6648588.95 3574878.225 3632449.192 3099042.142 3577513.894 2515710.931 2822709.867 2349384.545 4311962.085 4702587.49 1640142.212 3567572.175 1489857.755 1769950.882 5260933.537 4490897.243 3205987.373 2194462.268 2932350.206 3071731.223 4301539.838 4923020.656 3401478.804 3870366.169 3479905.978 4777999.247 8236180.207 2024437.03 4976213.041 4353214.24 1908077.262 3006817.134 4975463.431 2995081.134 5181739.331 2634253.772 2860752.615 1737416.777 4003656.493 6221396.257 2394270.882 4662517.301 4876549.297 3699446.581 4241328.01 7527374.28 3746789.953 3199052.363 4118213.711 5681917.779 6222140.06 4770610.808 4671094.038 3363160.684 2344054.153 3556010.165 4176698.934 4259580.882 2898606.584 7403658.685 4740178.336 3720288.458 5251925.997 6529401.786 1323309.25 2534700.229 3305305.552 8166513.591 3461138.308 4505522.361 5192482.067 3713421.27 3224086.348 9431839.698 4149913.821 2800474.178 5580802.178 1905195 5488322.337 3056723.947 3288705.667 1344232.841 1983673.058 3483360.683 2971445.42 1825129.224 3841569.639 2433561.589 4225308.422 3892649.932 1804307.756 3735766.407 3882836.461 8511469.966 3312896.501 4667359.414 5346761.619 2691930.334 4584273.163 3519053.053 2226292.353 3219171.962 2698721.73 3766807.35 2877892.748 2042980.171 5789101.546 5451282.435 4139309.692 1619350.147 4477019.754 4086850.802 1462458.206 2126429.784 1971246.958 1725978.209 2618778.194 3343110.063 4338113.094 3392330.224 7997773.95 7257015.395 3544364.516 3679528.317 4331213.941 3336522.505 5746513.154 7635677.069 8508177.78 4577926.764 4023877.337 2867282.376 2427857.883 3805883.672 5428873.754 4164747.292 2717373.073 2991779.336 4427486.136 3741329.267 4369433.632 3231117.856 3683283.281 3469088.028 4724906.023 3559901.11 3751987.728 2733829.553 3735408.348 2211271.669 1635999.977 3363799.451 5782556.958 2560226.952 3108529.879 C02778 2-Acetamidofluorene;N-2-Fluorenylacetamide M+2H Unique NA 112.5581 61 4 112.5767_91.5 0 0 0 0 0 0 0 464302.3357 562782.7075 812743.3204 764713.273 972566.6621 819169.2258 720491.8742 568960.1497 495173.3186 674588.313 0 0 0 336154.1245 578628.9465 657359.2983 517374.3937 0 0 0 674455.1278 516944.6196 6300301.165 608024.26 0 545423.8652 648553.9669 270562.0995 821421.6223 682439.5237 405849.1485 0 1808365.816 493476.0469 652874.0914 564915.9088 364749.7672 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 530015.4017 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1036405.304 0 0 0 0 0 0 0 0 0 0 0 0 0 0 547691.9516 0 970264.6139 0 0 0 0 0 270651.2723 0 0 0 620634.4031 0 777539.6728 292734.1434 0 0 0 0 0 0 0 0 1017862.373 1261890.671 309538.6524 267834.1128 0 0 0 0 0 3536583.935 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420911.3559 0 0 0 0 4430374.85 0 0 0 0 897921.1225 0 0 0 0 348725.2914 0 0 364880.026 423615.0033 383588.6732 337998.4979 0 0 387873.4573 0 1083888.892 410520.5138 0 279339.4905 0 0 0 0 0 0 - - - - - 112.5767 91.5 4 112.8585_174 0 1111308.058 1491049.73 0 0 0 555922.9951 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 408351.8552 0 0 1163007.211 991800.8957 1323984.692 513046.5794 392089.3218 1361480.981 839937.2483 1081911.465 0 611084.5221 0 0 739917.4957 1306429.276 0 911026.0122 0 0 245599.1647 1300164.279 0 311515.3498 415279.7477 0 0 0 1087107.148 1569486.777 949810.8465 492322.1194 970426.9438 1079346.746 497688.9332 950655.4618 329727.0229 0 0 0 0 0 979182.2373 720249.265 947600.2483 825591.2596 760175.3829 811049.8091 424783.357 470368.2545 666421.2407 559729.0066 1757200.132 589357.6768 959993.8275 1326690.38 620889.0805 746086.3509 0 1109606.795 0 1099183.981 0 0 0 478059.6083 0 722869.0763 0 0 622935.4401 493988.6266 758821.1784 0 0 0 1254523.793 1029777.035 528390.4738 755521.9575 0 0 0 722520.5142 0 1572574.004 0 0 0 955782.9974 690957.1782 786302.9525 822551.1015 514162.9079 0 572884.0784 433580.431 0 1242770.787 1098829.071 0 1194625.196 1262587.714 1284366.832 744500.8808 830057.5388 0 1033102.709 899039.7437 381692.6949 725195.4164 0 0 0 809394.7843 187215.0364 604525.5647 0 0 0 0 0 0 379506.7777 695337.7095 0 0 0 0 0 0 0 0 461311.3998 0 0 0 0 0 804027.1453 0 712833.0716 0 1328109.631 1380212.261 0 785103.0366 - - - - - 112.8585 174 4 112.8738_51.3 1582327.855 7225166.322 5327195.774 5585415.343 1514409.027 1086838.169 804559.4655 1678904.066 656417.5048 2034023.587 2387393.058 1286025.725 1286375.976 1475614.852 1158066.841 1727995.03 1906535.186 1110734.763 1550809.821 797047.0111 1255522.562 2616154.728 0 1443121.31 1598340.322 1197060.376 0 1654536.052 0 1025996.794 1488847.536 1323355.568 1331366.085 1050555.062 1198300.714 824809.0851 0 1084459.515 0 1360610.299 0 1678111.583 1397489.342 1116974.478 1004886.274 1327412.106 4064646.059 5050828.493 8901144.71 7991036.063 6196930.891 6252145.367 1605302.455 1367971.991 0 1138877.608 1963565.967 1304891.12 1173333.408 1037402.549 0 1565277.818 2653327.127 1708921.37 1742284.682 1016001.914 1222095.156 0 1033097.071 1341983.424 0 0 0 658243.2264 1013948.483 1140629.422 0 0 1191482.528 1129349.624 1023490.639 1082074.003 883507.2134 1644442.002 954851.1127 0 1064472.825 1140082.08 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682216.7144 0 4871934.224 4223676.316 5932643.731 1072516.682 - - - - - 112.8738 51.3 4 112.8878_51.7 2644860.386 3369727.661 4197816.94 3987559.639 0 1937391.685 595286.1573 1594336.848 957058.8308 0 0 1509530.11 1995627.93 0 1789901.848 5596889.687 0 1088717.885 0 3022479.066 1351345.598 0 1261834.598 0 0 0 0 0 0 0 4417590.978 1715291.714 0 0 1630817.994 0 1038837.695 1004024.563 0 0 0 1960499.032 1740971.619 1627737.091 0 0 3954897.875 3173787.777 7415896.249 4670318.539 5143335.936 6241055.772 0 1173660.915 0 2404159.833 2140056.489 1930171.678 4122035.615 848534.6267 1316790.923 0 0 1116060.895 0 0 818392.9674 1734698.548 2297012.802 1264285.17 1490188.576 0 792520.2029 0 0 1545391.28 1449541.982 567885.5133 0 2293986.277 1518861.523 1446146.123 0 947872.4763 1248459.146 0 1621703.972 1585859.914 0 3736201.107 1441757.47 1636968.091 2080344.656 0 4409370.58 4648113.963 6362502.871 3915018.429 2726414.295 3809017.925 1265045.255 3606330.661 0 6960324.02 0 1047693.337 4090402.026 0 1363319.99 0 0 2414405.482 1941085.997 1604089.691 3603251.447 1246114.552 1616745.109 1479922.877 2138754.319 1690072.601 1523283.675 0 0 3410247.267 2489214.743 2241336.03 2417184.181 1084165.478 0 1698450.808 1808946.678 0 0 1415538.938 0 1565917.794 1007031.079 4243589.176 0 1361601.969 0 1504295.305 3850396.886 0 5797857.18 6502749.577 4101545.462 2817718.591 2410095.877 0 1941125.397 198386.3391 780633.3919 578762.0112 0 0 0 0 1463984.264 0 653688.9931 1790482.416 2437036.844 0 3160458.671 1619362.408 0 0 0 0 0 0 0 1404058.671 2042751.698 0 0 2161864.704 0 0 1640586.442 1962790.892 0 0 0 620907.5339 0 3059750.595 3457772.187 6616104.346 6771736.493 - - - - - 112.8878 51.7 4 112.8957_51.7 279994579.7 1697779758 270315617.8 251527690.3 276735401.3 269983738.7 166704218.6 276950137.1 231724229.1 331048009.8 349052113.9 283234195.3 254812195.4 236281394 232428559.4 353043294.5 259636739.4 196306898.7 300919418.3 180965870.5 253281104.3 378893916.2 127120014.9 245295654 254506771.3 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177837102.1 335430016.9 256863512.5 222293515.5 265987622.4 232309872.8 294720225.6 288726194.7 272378551 77953791.59 84411436.4 204188482.2 220801306.7 337367029.5 310219885.8 253799754.2 298560025.5 352462963.7 326230801.1 305415515.7 251242486.4 315892626.6 189259642 279555319.9 261393384 254310894.6 260778401.1 321966911.9 286340895.9 207925179.4 219638630.4 696883572.5 253356756.6 823575550.7 1100946158 631586037.1 822683808.5 125632409.6 128935654.5 251825835.4 151085858.1 200310422.7 188115616.7 235577367.4 245584613.6 250255402.1 231886215 193283582.1 228804381.1 281996888.9 322748071.9 242787412.4 238421194.6 247883296.1 230129395.8 219578997.2 126471861.6 119987603.9 276791057.3 285402195.1 239871028.9 135499023.4 240112914 297115733.2 244557243.5 279367675.3 200533084.2 189491376.1 235517489.2 243819972.7 232391184 262385727.2 240146097.7 283485281.9 214899546.1 210083013.8 439758645.8 635529125.3 934894151.8 305067764.1 - - - - - 112.8957 51.7 4 112.9033_51.5 3005282.487 5967798.769 3201888.436 0 0 0 0 0 0 0 0 768289.5455 0 0 0 0 0 585388.1207 0 661193.7019 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1026169.469 0 0 958636.5056 0 0 0 0 1628053.383 922302.7335 0 0 2827930.493 3443929.374 5444829.677 6494527.929 3495167.598 3785948.622 0 1099208.04 0 896389.2177 0 1165539.179 1130274.219 0 0 976365.0249 0 0 0 0 0 0 0 0 0 0 0 0 5996488.005 1209518.391 0 0 0 874798.9696 0 848490.1239 0 0 1269869.276 0 1737580.136 813746.87 0 889738.3609 0 1236497.84 1024495.4 856349.1624 4398687.578 3748249.348 6325827.295 5527978.993 3182569.37 3176727.311 0 324589.0183 0 0 0 810464.0129 0 0 0 0 0 0 0 0 643867.2435 673603.8919 0 0 0 0 517827.0275 2657444.236 0 1373503.57 0 0 0 705597.464 0 922135.6368 0 0 0 0 0 807652.149 2637315.415 668498.6563 0 0 0 2456405.619 3531539.219 0 7209073.364 5886913.617 2600400.031 3717469.164 330045.1085 0 700319.0451 0 920026.2533 652284.7609 2848950.099 0 0 0 276346.7581 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 639272.257 0 3238458.336 4539833.847 6493415.816 3944974.932 - - - - - 112.9033 51.5 4 112.9176_51.3 1052162.377 7157373.745 5048955.25 5089175.005 0 0 602775.2043 0 1035276.283 0 0 984798.5685 0 0 0 0 0 733688.739 0 661156.789 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1125610.839 0 0 1004111.607 0 0 0 0 1107556.995 1168211.064 0 0 4366377.587 4341745.637 8225599.538 7290781.442 5978767.371 5673033.244 0 700993.7772 0 1009615.512 0 1139472.83 1107619.128 0 0 1126605.883 0 0 0 0 0 0 0 0 0 0 0 0 919979.8301 1085557.192 0 0 0 1083108.422 0 987527.9894 0 0 0 0 1265772.685 947802.0723 0 953180.0513 0 1071879.94 852848.6041 861824.7264 4668222.231 3851110.34 8202906.258 7198224.458 4897147.742 5019657.307 678637.7452 694313.6198 0 907169.5917 0 1099414.564 0 0 0 935940.005 0 0 0 0 1011647.552 1233677.022 971099.1984 0 1194086.835 0 596171.5213 623707.3596 0 1027317.606 0 5493193.466 0 1333863.163 0 1340757.133 1122978.913 0 0 827337.0926 0 1102911.38 1177810.518 1148686.966 0 1174494.681 0 1306170.688 5292896.856 0 8355610.923 7221489.508 5176836.624 3763612.635 456894.095 0 1043364.143 0 829374.0192 715047.4022 946098.2154 0 0 0 800152.9928 0 997880.2081 1267837.145 0 0 1693447.7 776614.5681 0 366622.1659 373920.2742 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1003163.037 0 5154104.453 4433789.685 7650055.913 1111585.721 - - - - - 112.9176 51.3 4 112.9391_38.3 0 0 0 0 0 0 0 0 0 0 0 1621668.175 0 286539.0313 0 0 0 0 0 0 7578438.539 0 0 1576646.052 0 3099347.207 0 5692072.725 0 30570491.54 2006076.181 0 0 3061274.925 0 2048839.34 5361372.638 3641012.95 0 3588053.382 2827464.603 3082475.908 0 2949318.901 0 0 0 0 0 0 0 0 17601651.15 0 0 0 0 0 0 1715108.948 0 3127594.586 5381486.867 0 3286273.632 0 3258604.829 0 0 4718409.745 4217888.546 0 0 0 0 18930445.07 2655123.51 6599346.304 0 3845712.142 0 2549053.701 6240149.175 3606510.952 0 0 0 2598159.799 6374180.41 0 5298221.191 1649230.846 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4246988.484 3396762.307 0 6562868.323 0 1800067.707 0 0 2461327.659 0 0 0 0 0 0 3214564.072 3416586.01 6459540.094 0 2738294.866 0 8156025.23 24149476.19 0 0 0 0 4434441.337 1305088.145 0 3284641.178 0 4910672.192 0 0 0 0 0 0 3030857.202 0 1035304.689 946906.0512 1577851.394 1350688.674 1082921.096 1454836.077 1138145.744 1219459.432 0 0 1415379.811 1102605.417 1792434.687 1511318.52 0 0 0 2686069.67 0 909119.3807 963541.8444 1297362.981 982192.9878 35060546.48 1065544.259 1669665.403 2508770.845 1936556.905 1991720.494 3518713.012 1298500.947 1026193.763 1992949.926 926556.7857 1369866.46 0 1071200.743 997341.4631 1079811.101 0 2375335.639 0 0 - - - - - 112.9391 38.3 4 112.9558_138.2 1446190.541 2291731.812 1351310.502 1021987.42 3114251.644 919511.3841 516981.4914 1425514.226 2199153.16 2611254.436 1359028.128 361924.3709 1305419.871 2791724.806 528736.5331 781396.942 576956.9205 490059.8701 2115333.018 580527.0849 1210777.062 785991.6789 1152682.459 1600923.671 1194056.367 2947788.177 671058.956 847496.5199 808457.0957 863910.0092 787753.3571 1083400.182 966097.0417 1861630.543 1690000.952 1213945.932 1488905.566 1615374.066 1407797.917 449346.5915 2676153.794 1213453.74 1276667.068 1327497.586 900467.4339 782981.0813 294268.5494 1443116.588 0 257185.2225 416462.3203 2452505.305 1873106.656 1033934.471 1383631.253 836319.8012 1620530.812 1074061.206 1386083.616 593175.754 2584310.248 2692622.715 2381999.246 1974853.612 651934.1443 1195274.029 2095667.147 1479160.765 535746.6282 2975359.627 785177.7974 2309697.82 374357.7561 525488.8933 1642039.889 1648844.336 1287431.542 574395.5183 553262.5036 456509.038 393590.4126 522059.7854 627336.2289 1341469.262 1696039.589 2027448.008 1628658.478 902161.9814 829975.4108 478619.1163 808182.5362 1101708.189 1718736.351 1322216.561 389697.4302 535076.9054 1932731.072 0 583437.5925 604060.7934 552321.2943 664205.6799 3234877.65 1083942.465 1052626.322 2596296.313 906035.8682 1548548.646 1395612.745 463429.4868 1306875.16 0 1269562.678 438589.7071 849386.5319 434787.1991 704596.1702 2079699.958 1232948.909 1146798.647 369921.4106 249113.9252 1399195.572 1416377.275 1390112.299 2096071.124 1425793.541 2340346.065 1489920.697 1078105.803 430109.4398 1397460.691 2739269.226 1889362.066 1377486.366 1226461.636 1338487.351 2546273.099 1664661.512 1216685.105 1213022.438 2512224.586 926056.8069 0 0 2995996.531 211665.4048 0 718059.5712 1444958.922 549106.4792 1257273.338 477743.7112 3300917.47 2039854.192 1262079.47 1053822.987 1159092.243 683439.6434 946645.4222 1816713.115 2229446.453 598285.9686 2008383.953 2212274.934 472643.2815 668881.4418 796287.7373 797571.5485 2248398.988 1241150.083 132162.6753 174048.3762 1852697.364 1648291.771 1666090.508 1018749.374 1171999.17 2154172.685 1055471.27 1727190.674 1150950.922 401176.3399 0 1163888.311 713182.1766 1584632.142 762043.4331 469984.8132 1018419.989 534669.3149 C14857;C14858;C14859 11-Dichloroethylene epoxide;22-Dichlorooxirane;22-Dichloroacetaldehyde;Chloroacetyl chloride M+H;M+H;M+H Multiple NA;NA;NA 112.9558 138.2 3;3;3 112.9559_289.5 1511059.494 2225341.314 1167391.892 0 1450153.957 2590174.425 3575024.763 4025917.214 4885022.851 2278898.515 2395726.537 2684635.477 4238359.128 4731121.56 2985852.483 2497753.734 3139515.357 2467727.326 5088578.693 5053184.952 3578270.04 3371979.814 4740310.22 6845297.684 4105229.441 3879676.841 4785357.853 1827084.976 3257554.466 2217381.14 2579712.483 5338228.633 3761157.197 3150802.995 2412313.759 2715650.598 2673138.423 6052892.388 3621822.017 2730616.785 2126567.663 4517390.568 2409797.305 3009775.824 4008571.428 2414145.567 405277.7049 0 0 1433633.552 824772.6443 2309917.592 4322016.842 2670611.219 2954294.84 2732836.65 3033764.365 3545350.022 3937556.572 3220009.972 2974913.406 4618098.864 6283510.081 8278905.432 2069210.584 3163466.821 3904026.87 4638649.78 2343917.496 7290149.971 1877355.372 4532961.124 2524252.421 2542127.136 1910433.961 2069048.492 3476709.882 1839983.341 1642256.965 2086932.92 2705299.681 3672300.925 2897135.804 2150738.082 1656758.884 4911134.618 3132184.646 2491916.309 2389861.339 3318189.793 2754236.207 3097262.088 3308985.686 3050450.179 1009491.099 957541.7964 2483076.24 0 1302583.804 1419787.818 2009382.788 2259553.703 5081378.369 1989599.901 2881078.912 5047723.535 6804797.65 4430212.631 4558404.522 1834086.814 3935577.417 2753620.381 3349130.088 2749361.497 1687553.312 1854664.206 2231471.802 2605939.176 4732657.612 2954502.323 2650674.553 2423178.191 3222887.242 1798624.973 3359433.216 5074013.241 3110156.31 4213062.312 2608027.981 1961570.03 1838366.966 2367696.479 4983242.87 2402911.461 5682464.427 2536080.785 3518015.708 3560736.337 2324087.158 3965560.131 2682240.961 2351378.731 1717840.421 926388.0384 653962.9897 1085316.046 836051.3681 0 1540014.48 2994629.217 5206780.576 3383588.894 2757904.847 4074623.078 6680588.464 2685634.127 4198739.423 4801674.568 3009104.147 3311135.161 3095394.527 3068430.125 3211407.486 2949526.245 3230780.825 2159446.165 2719251.936 2763033.15 1925817.191 4419292.043 2686198.98 1786102.422 2137239.522 2252252.692 2697784.686 3413096.83 3846639.248 2992873.653 5244783.906 2813754.152 3933751.489 2528860.788 4659612.551 0 2694356.027 1986798.754 2106017.256 1219811.006 1029043.665 3888318.361 1439532.726 C14857;C14858;C14859 11-Dichloroethylene epoxide;22-Dichlorooxirane;22-Dichloroacetaldehyde;Chloroacetyl chloride M+H;M+H;M+H Multiple NA;NA;NA 112.9559 289.5 3;3;3 112.9668_287.4 33989213.52 19420047.43 27542020.85 19011818.48 34176485.31 24816414.06 31679155.66 17236444.05 34150620 26100877.23 19425374.01 34556394.99 19615788.09 26130054 29191128.24 25760017.42 24900963.82 36615964.42 36093639.33 16026691.75 23167157.39 33076273.09 30037576.12 32077285.6 32589630.47 17431153.55 20065063.74 24989899.94 14817298.72 36685094.15 32685821.34 39255890.05 15628769.95 17638635.02 12955474.21 20506620.37 31577973.35 30898909.21 20505308.41 23910171.83 16773141.47 36700937.35 17359887.51 8794108.461 33601528.08 16266385.15 13293736.61 20582140.46 19147401.79 25540940.4 17540542.63 25007759.82 29162010.37 16420796.06 28287652.05 19398832.91 23825231.75 29216010.42 31399942.42 29023508.07 24574688.23 33384696.7 36029535.04 38695954.15 19132650.84 26264060.7 33286760.61 27025610.2 25282947.17 41489538.94 22176533.49 12416796.92 20888983.97 20405788.79 21242282.8 17387689.51 9568292.615 22657124.83 22986336.39 28294111.75 26982253.62 34667332.34 27076374.72 17251586.05 30162802.85 38605678.96 26081911.56 26430397.76 26210061.71 30530253.54 22165811.85 23171217.29 17186915.17 31760962.9 15890277.24 18560385.92 17245043.22 9838879.933 12967965.15 15674649.1 13168390.39 21517497.95 36500384.64 20421119.15 16458424.73 32806153.23 41192161.91 42924759.54 31412566.85 14832899.43 38501452.09 33890649.37 38030247.46 32061297.02 25663496.73 27151215.84 20915611.02 15418152.1 28055584.72 26478198.62 23567355.81 23146725.6 15188500.55 29220809.4 25335011.87 29049485.36 28140095.8 37640880.9 24395460.5 22579929.6 17169271.76 20985806.16 35777076.43 26875012.85 40480503.61 25014178.78 28555389.07 32178492.65 20070289.88 27143166.57 26873222.22 29984574.84 24774211.55 14857766.93 22401041.87 11668455.39 11356500.81 12078157.07 24816254.34 16360448.3 42396818.56 26654816.43 18754121.81 37919588.46 32757335.87 24849030.43 37160374.89 47313413.78 26752407.38 28152443.16 14314149.64 21893876.53 22111544.65 29777465.38 23946575.11 26624709.92 25300570.38 18050488.85 18631812.54 40880274.66 33030045.61 29736351.07 27029450.13 20163760.5 26252353.49 28718418.72 31247460.32 25915717.16 31688829.56 19018049.83 27904649.61 17561046.16 33581140.63 26629523.42 26959013.49 29384898.29 24334912.01 12086443.68 13229659.42 20834539.94 27708183.68 C18767 236-TBA;236-Trichlorobenzoic acid M+2H Unique NA 112.9668 287.4 4 112.9784_277.4 10431640.98 1454716.486 3437798.992 0 5375396.533 13384475.01 13282414.19 8633051.293 5408378.863 13268616.65 6832752.946 13133572.01 11180820.9 7004122.346 14324323.87 5510793.816 8638180.28 2961132.186 10162406.47 2226580.617 6567717.143 10052277.81 3025438.218 11446632.39 15112470.79 10964193.93 16423042.42 6684600.458 6262233.081 5472551.27 5681643.995 10263724.86 10874133.61 14139194.38 10956626.74 14296804.14 11637712.69 11341336.7 10204026.79 10755217.76 9982963.536 6731517.849 11209509.55 8047732.298 9607294.837 6108799.106 11232883.76 10313394.74 13388304.29 10668882.43 10317329.61 6758190.34 11276781.74 15827584.28 14486854.51 8656187.932 4585859.118 8286734.055 9457797.58 13431474.85 9835871.434 13556423.82 13674521.7 12184296.47 6731145.624 6454579.214 6958291.626 10302339.96 6993079.859 13783028.3 9117695.073 12733195.05 9342241.747 10668504.61 5996749.133 10775797.62 14205095.08 12823673.82 8534042.69 5159435.037 6583457.855 7931124.479 7884878.419 11265340.82 12826147 5288845.188 12378933.34 8724564.276 13222816.66 6398988.846 12971188.49 13448653.45 12730582.26 8856700.527 9298630.386 5330289.816 5582941.409 6871485.379 10778659.17 10658158.57 10200715.43 14442543.31 14313532.64 10375892.77 14208806.07 8034493.73 11542612.92 17193523.43 16187218.24 6656326.793 9926206.306 10659435.03 3362822.781 7135525.605 6265620.896 5916014.441 6636959.917 7173220.121 7768627.085 10727844.23 10282587.1 14402520.34 11258373.12 6411204.166 11266635.63 7414608.191 14940264.92 6543182.213 6850955.829 2586626.471 5973819.229 2752957.897 7266083.754 7187895.612 10303426.28 10473539.16 10722410.48 10075703.78 7107125.933 14402711.71 8047887.245 7477976.714 10492612.61 5663762.674 8399733.537 9903026.158 6790744.075 2295977.282 12371411.47 8119074.647 12476197.3 2709427.382 13163376.63 6083765.679 4549454.215 5586956.199 16811104.53 4443051.051 4661635.406 8043179.758 4841334.632 5175370.213 9395860.36 4466700.53 12209895.58 4083078.654 9239982.233 16496206.45 14447436.32 9742589.033 5191472.003 9611234.163 13180727.99 13758166.6 8733279.851 8191511.401 8811598.328 9414669.495 13170619.26 15911480.6 8890109.326 5816765.827 11683811.73 8528007.146 6878022.594 6089131.334 7970143.337 11129077.28 15722367.16 8283545.058 16241389.65 - - - - - 112.9784 277.4 4 112.9785_17.2 963311.8944 438004.6505 448154.6671 467675.0292 409886.568 388931.0717 374226.834 383211.2696 367248.6473 354817.3934 368633.0516 366348.1907 403034.1996 368984.9403 344649.4602 324120.941 281680.9073 326312.797 328177.1227 358474.9826 372311.9797 373933.929 371533.9191 359742.0236 393364.3058 414533.3914 398427.4369 356053.8353 371591.0909 304612.8587 287817.621 333596.5713 365587.4427 372603.6769 371863.0598 369771.8585 377767.06 369315.6915 355905.269 342912.9659 338339.6205 335336.8905 303491.767 298966.3332 314371.5299 358843.58 418306.9348 393524.3467 421216.4586 520950.0482 430827.487 490057.8287 468725.4218 388746.2967 335769.8084 307347.9391 258772.4485 283287.2412 338096.8582 366919.9686 353118.836 347362.2536 349239.3029 884320.8174 437730.8448 338996.8593 392548.7825 384289.4677 384659.8155 337754.0538 344612.0023 362781.7504 408552.275 379732.1423 353620.9457 426647.2091 405427.2093 312347.8209 312088.7635 334772.6608 215699.3216 226882.7093 252009.0412 374207.0738 378735.3669 390678.4329 407733.7877 365779.5206 367424.3116 413456.1268 392472.8519 415966.6757 473665.7501 424795.0978 374443.4265 431019.1745 431337.4131 542568.7179 555468.1771 432856.5068 388459.3787 450294.0386 294677.1064 407567.9001 416098.3175 382566.6456 502201.7653 507273.4921 512849.8963 302971.6857 337519.9566 282708.9259 260468.5067 182895.4762 114687.553 137221.7637 239190.7577 401970.5682 375005.3377 483363.6932 479715.0442 516666.7711 470649.3628 455740.8526 558164.6197 505175.9012 464553.7928 376062.9871 310675.4623 219642.7564 163295.9609 255114.2571 487015.5618 480560.1978 412504.4022 353760.5899 394075.2234 365367.3666 463344.0157 435623.7812 443261.5554 367508.4225 320820.5256 254235.2974 255727.5972 468184.2563 400774.5481 454945.2157 390946.596 392084.3429 337477.5151 405943.1901 444597.1713 552381.8283 442731.2951 446593.6085 462184.1839 215954.5288 152871.2717 337863.4595 373392.5823 386060.5973 439265.6866 354957.6398 305164.3564 386472.367 455300.3132 414519.3336 500404.8744 338925.8826 368969.2865 112247.3958 121449.085 351890.1709 374197.4701 447463.7768 448064.9319 416185.7813 504261.4489 472225.1945 383248.5118 577520.5819 450120.1934 313670.9152 128479.2989 144186.088 316483.0008 377094.2051 481743.9607 468425.2922 401004.8235 - - - - - 112.9785 17.2 4 113.0096_112.4 0 0 0 0 2326805.741 1926988.086 0 2012073.862 1838837.067 3760461.982 3050014.943 3476498.205 2602495.072 2539322.214 546857.0468 4422260.734 1646136.673 0 2034843.2 549132.2672 2415985.444 2901124.474 259594.2612 1424190.091 2793561.26 267570.9952 1186502.692 2005290.425 2658099.058 1722618.468 1810212.616 1587023.781 2051352.316 1623907.685 2455811.592 2171957.353 2166623.008 2068717.547 806337.4215 937537.1034 1243007.771 3481809.296 3196205.5 2497802.809 2610695.779 2213206.89 0 0 0 0 0 0 216228.8306 0 1716080.949 0 0 1731324.111 1141276.771 426448.9399 1760985.879 2614221.117 2863080.307 3260924.03 1932267.245 3024301.708 803505.7414 3084192.671 1234122.89 932001.0819 954859.5415 1789585.295 0 1945185.605 991027.8557 2870451.042 1179189.895 555859.2182 1191520.529 2128420.61 2519325.692 1083539.513 2308723.754 3131955.029 1502335.454 3362585.064 2280849.329 1293719.989 500812.641 1851552.629 1260641.1 1987418.704 1847821.346 1213526.883 0 0 0 0 0 0 0 0 1845685.3 0 2503838.051 868496.7386 1083587.945 2001652.518 2382607.911 1490197.3 0 867172.393 3587330.504 2411753.063 4439874.125 1640371.333 1905749.477 1628025.465 2632385.514 1613729.437 0 0 1034315.017 983790.4614 3837402.65 2612642.995 937491.2512 2562342.102 3175331.216 4803188.471 1772449.649 2252387.939 3559646.319 886069.4752 2206779.181 1021720.513 987090.6748 1037482.649 2406571.001 1620288.73 321116.7183 1012257.281 0 0 0 0 0 0 1190836.365 785921.776 1705564.662 965592.1757 1065944.58 3088051.169 1465496.758 1653134.395 1405341.092 1615554.655 1285477.626 1648108.723 1669560.483 1613925.47 1592313.19 1494559.614 1058251.461 1260712.46 2235836.719 793313.0833 851895.8349 1150714.948 2053690.085 1594651.131 925252.3813 1473995.65 1511852.508 2012254.701 1789275.777 1371503.573 1607337.819 1665434.602 2004473.56 1314509.965 1395895.311 1217742.615 1337888.842 1337616.135 1135500.694 908138.5291 0 0 0 C19181 Methyl methanesulfonate;MMS M_[+3] Unique NA 113.0096 112.4 2 113.0167_135.9 13764524.39 6152080.816 7630238.814 3762043.88 7314588.856 6856524.018 11289603.17 9851288.579 8783270.755 12264794 7098984.288 6772302.844 9901809.695 7407867.657 9849701.387 9753489.57 10481992.04 11455887.37 10159496.86 8534074.83 10951928.15 5269277.383 11382055.27 8469193.612 4965433.338 11551128.05 16556242.07 10845604.35 7856390.172 12647132.82 15147708.57 10171433.48 13481787.22 12950658.82 9203545.127 6943483.241 7891005.6 8260898.711 9657610.615 10498977.35 11887608 9549253.271 8127657.348 9852629.393 8780417.904 8656417.372 3174583.015 6659869.906 2973547.35 1971699.364 1761555.478 10443590.52 10508929.14 12045803.46 13088273.4 10642886.05 10528750.97 10813837.45 13545589.2 15315346.81 10435184.27 15980427.24 16077935.32 9632744.633 12169138.18 14991136.09 11272060.22 9212213.922 9019781.389 9791007.324 9869448.995 6896213.936 11086531.37 9295815.909 7812806.013 7902280.936 7835819.204 9355007.231 7089561.536 8594569.682 8538073.046 6998246.259 7166243.64 7535009.612 10331424.97 4645329.11 12012736.48 5392651.08 8183989.798 14528666.15 10421217.64 7264971.039 6483514.32 6513071.419 9951601.451 2357491.836 4289677.561 6506346.682 2619182.719 1461856.812 9984518.759 10426036.03 9111973.311 9794812.592 14141034.27 8255890.625 12145866.87 11082563.87 8580352.491 13770713.66 6863607.741 8269006.898 6549955.185 10058435.41 12099351.72 10761073.63 6091313.586 8703153.133 10684250.84 8138856.874 9533539.535 10172138.14 9294856.046 16540332.13 7671930.01 10091096.93 9741400.787 5868565.362 8057289.709 7182016.022 7446929.996 13951140.41 8723224.327 10255070.71 7258550.564 9172880.94 8052553.577 13144442.4 10277233.33 7270852.131 8225150.373 7712659.193 7099740.371 7103889.707 2571153.139 2889743.872 2362296.227 1698444.549 9248869.514 8999468.353 7918271.281 13208106.92 12404682.88 10979916.03 9183162.277 6770359.224 9230710.377 13056153.86 9262217.134 8288881.562 11643890.66 11049898.2 10137005.87 8938337.542 10636305.92 8417103.113 10508799.48 10198161.76 10521077.38 7928726.975 5447132.946 9702172.677 11866638.38 7954064.288 8025764.404 18453288.84 7697001.488 12612813.58 7278280.953 9565458.303 10081255.61 10918444.87 8488570.104 7644660.56 10175096.19 7099121.649 7974217.773 5653696.701 2503327.342 3071917.075 9095925.431 - - - - - 113.0167 135.9 4 113.0167_232.4 10452093.04 4047788.034 10385220.19 9567313.647 6098717.567 8552128.134 9077795.331 9619097.328 12921177.38 6409040.977 13786603.25 0 5505279.841 1136018.244 4346845.252 3884735.712 7534678.284 10021555.59 6252027.048 18990654.64 11698287.45 2729379.582 7149695.421 11804016.18 19812421.36 16786303.03 13163126.24 16310537.54 14418010.08 3531774.503 3244013.789 6554761.449 1911274.48 2277527.402 12609266.3 12255004.2 9926290.154 11752268.43 4910513.312 10968773.46 7676502.966 3613370.512 2721569.72 4074611.399 713315.0346 3554529.824 7724941.625 21635903.06 6100890.003 2218189.194 8825967.753 9993180.837 2845398.314 13961690.6 12717469.67 8208179.601 13038873.67 3029455.825 9586659.889 19958612.67 13825617 12052536.24 3486027.758 8703558.562 2407105.462 10789349.51 0 3774911.567 7878687.632 9786574.753 12709542.54 12070569.05 8446604.037 7825365.538 6034060.706 8396508.242 13958365.58 6698637.114 17521875.01 7024618.625 18718548.84 1724880.952 18373162.72 18912982.9 3268857.695 9350380.854 12284335.58 14261785.22 19041290.76 10222056.07 19295420.63 432093.2177 14122296.43 20291775.03 6104899.388 2471587.359 0 1280655.285 6198641.033 5101323.092 9723210.278 6862306.745 9674433.703 11845305.8 4575823.232 11439538.34 0 3460955.576 7512607.862 8020912.162 24193789.68 16666970.88 0 3364813.036 8242344.235 16042051.87 2522076.795 0 17742605.65 16957693.74 2335523.367 15898101.35 8117895.481 11747163.59 5965590.054 1312057.871 0 5826519.441 0 0 10075683.66 6005058.588 17378841.38 6891728.891 19212735.02 16699164.68 13394676.38 8418625.836 0 21838419.09 5864116.274 0 4483997.079 3017185.166 2577467.255 3163912.831 3688719.329 1338999.291 1813411.921 13848032.54 676866.6802 10481256.16 8210252.318 2065779.038 0 0 15266501.02 8331843.069 14843864.28 13473970.31 1700128.162 4133905.588 8450452.089 12011462.58 6490350.99 9059579.133 18815269.15 12907753.27 12215684.48 410100.2152 0 0 3026830.362 13807290.1 2610758.407 18940437.77 0 18800049.9 18330378.4 19013607.26 7800708.628 13346676.74 13269656.39 227183.6567 6879968.496 11845607.91 9382171.959 2552230.479 3630324.59 1188725.133 16165470.54 - - - - - 113.0167 232.4 4 113.0203_111.3 355223.9453 0 0 1766135.934 252217.3821 384210.8953 177918.0665 432185.7072 282599.33 197209.2169 99292.51843 994577.3233 626842.3001 528352.045 213629.5316 0 0 0 0 196466.9507 0 0 187814.9485 158421.0239 0 107396.9549 0 0 40727.30281 607800.6066 1560636.428 176159.9362 0 205018.1343 215837.4612 167051.845 0 174387.5619 0 260535.7577 0 69301.35861 0 0 0 0 0 0 0 0 0 0 629563.5611 724614.5315 783550.4734 960616.1084 481828.3118 280789.4331 228157.2369 73296.63698 434498.1368 148336.5569 706412.0537 824793.046 789360.3012 847956.8373 349750.8652 330888.2389 1362602.287 256197.2732 295708.0953 0 613000.387 595357.3644 688310.2691 0 55725.66216 314884.954 155536.9935 0 580538.5275 331464.621 223062.2445 0 972714.9251 0 0 552001.1013 0 0 285480.7845 543044.6089 0 0 0 0 0 148035.9916 0 0 418415.422 425543.508 52309.65518 336320.9335 69449.52289 249889.3742 119439.2667 512643.1957 336174.3049 1764236.248 0 153008.914 0 70800.99584 201198.5383 575687.495 114781.273 371266.2612 227342.6925 99392.64861 375319.5273 392185.0428 0 112926.7441 0 278052.6686 46592.52348 78042.97265 382614.0691 0 108115.2053 386911.9467 51846.94515 103581.2464 547279.3585 130478.3707 222482.7386 440637.0308 446098.7152 288956.6713 177935.3131 125344.5257 282903.4005 217245.608 0 0 0 0 313289.3896 340643.8878 92105.83934 269942.8079 232228.0087 321795.7142 89698.96508 102870.5443 238824.7816 0 374557.1568 242253.9789 469281.7283 275606.6616 0 0 0 92368.11987 107373.4662 319113.1598 406134.9428 1114199.258 98782.79012 0 547332.8139 0 0 0 0 144119.1015 262781.7145 128719.8949 151931.9422 0 160524.815 198091.1203 256982.7664 95242.00286 273686.3463 1109190.447 0 0 160630.6938 - - - - - 113.0203 111.3 4 113.0345_42.8 4570450.5 9577966.674 4102267.188 3425292.21 7386407.934 6617816.59 5994123.622 6008185.004 249476.9704 3680571.474 5325508.881 4647471.533 2128741.501 2952662.95 3440009.391 5863304.708 5613330.948 4968669.647 2541965.248 5249663.026 2744746.493 10294816.19 2648953.247 7559628.514 5627236.341 6134845.928 6187098.36 1600330.364 2629003.427 4164632.437 3999041.54 2133101.628 4861538.344 2342392.836 2501237.088 0 9305205.612 4951259.906 3131721.771 7997209.436 10323167 3647649.225 3120709.995 2095168.579 4872020.082 5248620.222 2813535.615 3018866.115 8694788.145 12879762.38 4427886.152 4362263.54 6473603.617 6858396.933 3985017.061 3502507.203 2416359.618 6978955.23 5142556.717 2567171.895 6176586.04 5520320.006 11115028.55 4460106.239 3516296.34 6607429.506 1901884.019 3324026.347 1589991.939 3840506.611 3298280.244 8489444.562 4715988.767 4810551.689 8609858.775 724941.6887 2995893.33 3357455.93 2607844.926 4485111.627 3606027.026 5225498.193 3395953.831 4703631.679 3352544.212 1972296.927 2983190.237 4947549.8 6290882.759 4463468.206 3711987.15 5253566.556 4659957.906 4785722.517 3094241.001 3208310.094 9552528.515 9792336.313 4613871.765 3952126.359 5253710.75 5390727.717 2322466.794 1256110.532 2149148.984 5688344.677 4766530.756 4832394.588 5217503.152 0 14252062.54 2541112.86 4315894.114 3911641.781 3311436.604 1715764.467 4260717.672 4482026.279 1823567.21 5203805.901 4982708.36 5304349.27 2601073.346 6048316.856 6696496.205 2195463.902 6917571.699 1661904.478 0 3082908.741 3898920.349 2791026.708 1630447.856 4548725.341 3051188.829 6380845.741 2800298.438 3941470.05 6948755.995 8396124.548 5166218.423 4779981.523 3687033.459 3571733.894 8140996.572 9984414.148 4234990.287 4789960.002 5005701.667 5351400.05 2808480.424 5526427.523 2720768.893 5099280.809 2051160.473 4380021.806 5669368.622 5840703.372 3704541.106 3333577.701 8959480.797 2426698.187 3655729.239 0 0 4942870.182 2145213.303 5071675.364 4820049.76 2867712.14 3654172.777 13583145.94 2489229.161 3119220.596 3358342.721 5996812.639 3261208.377 1968692.186 1549308.681 4294861.65 3953889.53 3826684.954 2713708.575 3120503.711 4938839.595 5113381.921 5228217.571 4248542.159 4161094.636 10605308.75 5057390.464 C00106;C18474 Uracil;Maleic hydrazide M+H;M+H Multiple InChIKey=ISAKRJDGNUQOIC-UHFFFAOYSA-N;NA 113.0345 42.8 3;3 113.0356_197.3 11201546.02 51074756.19 42108915.81 32044634.98 6807227.04 11267001.74 20545757.69 21755602.6 19274168.66 16242209.07 14603357.74 14488849.44 16703238.77 15391722.25 14562179.81 13418810.94 17327399.75 20230705.33 20060184.92 14224480.41 14713864.66 19272797.85 11289118.25 10310764.96 20551636.98 21234968.24 16069034.66 21209038.38 14001266.39 10998132.22 15657249.29 20131303.41 18891360 12746978.59 11073329.85 16204643.68 15829733.37 18522984.42 16722438.41 12056355.41 3351553.848 18042543.88 18118015.04 10548412.6 15374312.9 20849262.94 41267846.24 39207670.58 31007059.48 16945538.09 25058460.6 4279536.679 24979644.7 4694960.371 20054569.28 10032417.17 8368746.564 25409694.07 17104441.3 8784513.927 17554729.66 22224504.17 25221512.59 16490505.25 31405195.81 15421174.5 14626448.64 22315417.13 19850603.27 23529516.18 19343620.01 24680869.52 11642349.17 1346494.448 17825870.55 24445524.66 18247897.47 16412155.4 24731902.75 24164519.11 22006145.41 9934026.352 18068931.11 19462374.74 24476432.55 24470640.69 20964897.54 23995243.75 24011777.27 23649799.78 24190540.69 22418661.9 10711551.18 10799794.59 21586057.97 24875731.68 28931421.4 31962359.05 25982614.99 2445945.444 21394191.03 21994781.26 16109842.95 21629963.02 25089580.77 16440643.08 16150349.48 26555490.61 24279308.16 15006228.73 22889392.43 19402735.68 16490401.87 19048399.14 25309956.25 26555372.55 24735203.43 17817798.07 15570377.68 20670770.96 14378073.33 20903850.12 23651151.57 16686103.88 32471424.51 15287976.87 22530619.79 11976732 18135027.13 30823167.62 18326974.73 24224318.03 29030746.66 26072514.36 20779074.44 7768024.258 22997567.65 15709458.48 22606331.11 23186335.27 10849681.98 15066691.81 31619956.62 31981276.39 16543059.03 32707795.31 34559530.97 34735374.37 7058828.941 8324590.291 16235310.19 18930915.57 9251585.872 23935712.17 13748001.98 16141202.68 15991600.65 16561345.18 25216005.16 15592448.85 21741475.2 21505730.08 8890381.189 21229437.65 14109374.12 21599607.92 9240630.268 12764656.47 15465064.74 8918150.695 8533671.595 21309581.02 23856886.44 21120573.17 21570043.7 27713385.01 15335391.48 7510257.664 13932682.2 16195554.63 1982273.316 23205227.71 9001034.59 21183289.93 9342167.624 21478617.77 21194937.81 35506329.82 29160098.27 33924981.99 16717006.62 C00106;C18474 Uracil;Maleic hydrazide M+H;M+H Multiple InChIKey=ISAKRJDGNUQOIC-UHFFFAOYSA-N;NA 113.0356 197.3 3;3 113.0356_290.5 3760034.999 0 0 0 2475983.429 2728491.386 2518962.71 2189620.379 4031756.234 2904640.986 3969251 2917664.345 1802617.774 3717473.629 4191437.364 4687761.196 5145934.808 4972736.322 4290771.706 3815549.319 3989625.644 4027050.578 3279062.559 3826602.367 4059883.797 5201593.353 4373469.506 2690019.406 5511260.395 2498998.026 6292926.16 3880752.043 3036733.218 5523022.452 4341279.808 4455060.828 5090318.281 4158133.238 5256270.338 3858170.12 5334381.345 3057352.022 3857305.53 5704839.204 5511437.931 4518786.103 0 1044848.608 2337847.775 1764118.716 4124968.685 2898420.326 4536551.422 4938495.644 3774985.812 5337646.916 5828051.643 4887333.239 5466298.384 3573118.552 4837760.602 4268376.427 3362598.129 4683163.059 7023582.241 5691036.333 5371456.744 4486320.354 4764999.887 2858031.128 4935581.247 3801124.297 5011851.595 4965436.074 4914990.883 0 4736541.888 5231847.073 5467525.22 5174439.634 5081742.75 5489048.861 4828369.572 4979786.875 4774442.816 3761464.14 4634238.615 5081763.226 5536238.789 0 5429194.635 4434911.876 0 4409711.788 5314408.352 5531086.079 4230858.555 4378521.009 5064024.91 6188709.288 5448345.327 2546530.283 4481554.086 4129484.975 5556554.095 2045725.102 3567091.052 3663724.782 3310163.563 2540145.132 4807102.784 3978256.169 3385587.904 3897339.418 6538424.148 6021935.426 1395152.308 4260934.356 3652671.193 2718641.35 5259209.398 5496871.97 3849536.432 3868331.634 2403268.641 2250104.51 4244562.489 4614708.507 3655756.986 2595471.121 2760275.274 3759022.87 2120522.631 2724529.658 2342040.78 5387155.637 5640224.779 3891896.22 3842275.574 4167283.896 3920268.675 4854589.368 3900958.333 6047789.278 2227667.996 6010735.741 4306213.376 5248372.575 5107024.856 5321447.017 4481223.363 2890308.994 2807050.522 5223720.654 1250824.261 3971075.5 5339017.826 2840205.159 4534416.813 4120507.799 5142447.348 2733620.528 2206509.561 2021480.621 1908149.871 4087931.236 4375063.217 5434969.451 2331772.474 3668742.152 4374966.166 6153619.349 4630946.211 5808729.185 4061735.868 2668895.516 4155238.839 3208425.111 4081640.442 4577171.057 4020586.143 1293518.34 3633968.18 5685303.896 4938901.879 3994587.599 4064078.401 2319182.419 3988173.751 2690430.913 4096037.282 C00106;C18474 Uracil;Maleic hydrazide M+H;M+H Multiple InChIKey=ISAKRJDGNUQOIC-UHFFFAOYSA-N;NA 113.0356 290.5 3;3 113.0535_92.6 0 673736.5968 0 905976.7528 185975.6786 4257527.599 0 323147.0166 355040.5344 1024936.318 665087.8179 1461403.944 1148753.1 591972.1209 441566.1825 349245.191 885048.6369 89393.26454 121335.4022 0 95113.28678 589499.6748 710331.5081 414997.7493 0 0 135189.3097 436495.7552 514586.6322 81521.60849 391597.1873 195991.3965 487318.3899 222910.5313 61822.14363 1164299.142 745121.9004 305617.9162 47618.53096 234398.3988 208049.5525 814292.2049 356347.6947 187155.3112 5234839.01 2995107.772 315349.2869 478476.3267 348930.3566 373273.471 0 0 0 0 326807.7601 242193.1124 286275.3188 427704.3148 290799.3237 459230.994 0 332035.0473 1649558.41 299666.5894 1112815.339 1108241.145 0 388324.9516 3154168.213 351236.4973 801332.7396 374011.5362 2179858.061 0 353877.459 248106.8464 292279.5838 329906.3 228035.982 364987.0327 299768.5558 257462.9791 302855.8191 326154.9845 343211.328 988293.7074 392751.4373 375737.6592 246083.4009 423288.6294 274705.1492 296995.4507 0 1468123.481 251071.1783 326981.1983 269886.9982 158169.0356 116880.4631 117885.8166 0 0 239715.4976 289002.2256 623072.0157 411986.4742 341243.302 0 976726.6254 803062.9832 452746.8102 0 570053.0914 442400.3737 305999.2848 1294409.569 470449.4129 340664.8669 443138.1548 632828.9641 0 0 231578.7202 306685.9463 393980.3773 269966.3668 214437.5128 380909.4007 1011382.536 582538.2643 719785.3606 526555.3203 383599.4005 169985.9685 547400.1707 244427.2572 286863.9498 325382.389 6164046.985 279905.2275 0 0 120888.9819 118695.4416 162265.5171 165197.3955 217992.9918 232872.8063 0 0 360514.6372 0 261075.7316 1777341.978 299868.3475 575948.3619 2264688.284 535235.2793 321004.1278 272929.5942 403331.7158 319201.282 2672793.031 1420803.89 3727749.668 519110.5584 307422.707 0 0 368699.1816 513358.7911 333042.5336 259112.4245 471833.7688 626020.4242 651941.4011 416251.5185 306902.0314 344003.9724 485453.4671 454155.3863 343769.3642 401205.9194 252360.3719 457648.78 1119066.658 480269.7787 213063.5574 222579.1961 217331.1203 460601.4722 - - - - - 113.0535 92.6 4 113.058_281.9 0 0 0 0 0 0 0 0 0 0 594005.001 0 0 0 323639.7777 0 560573.148 0 0 0 0 423623.1395 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 699949.2787 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 916398.1968 0 399183.0776 0 0 0 0 0 0 0 284977.7597 0 114978.1357 186765.4312 0 297489.5899 0 0 0 0 254249.2765 0 0 0 0 0 0 0 456437.8317 0 0 0 209760.5195 0 0 0 0 98016.1197 0 0 0 0 0 0 97216.78106 0 0 0 0 0 0 0 0 691372.8255 0 0 0 0 0 267382.5913 174666.7169 0 0 0 0 29589.15015 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323680.7037 0 0 0 0 0 0 0 0 0 0 0 0 31149.24857 0 0 0 509385.0314 215119.6671 0 0 0 0 0 0 239856.6553 0 0 0 168282.8441 0 0 0 0 0 0 370935.5582 0 0 0 140802.5398 0 523399.0473 0 0 0 0 0 0 0 0 C03044;C03046;C14687;C20335;C20657 (RR)-Butane-23-diol;(RR)-23-Butanediol;(RR)-23-Butylene glycol;(SS)-Butane-23-diol;(SS)-23-Butanediol;(SS)-23-Butylene glycol;(2S3S)-Butane-23-diol;2-Ethoxyethanol;13-Butanediol;13-Butylene glycol;meso-23-Butanediol M+Na;M+Na;M+Na;M+Na;M+Na Multiple InChIKey=OWBTYPJTUOEWEK-QWWZWVQMSA-N;NA;InChIKey=ZNQVEEAIQZEUHB-UHFFFAOYSA-N;NA;NA 113.058 281.9 4;4;4;4;4 113.0597_13.2 1358762.497 1200342.909 1042438.662 1142563.722 1298925.052 1041107.427 911471.5913 762557.199 859352.0981 1306015.214 1091421.539 898940.9312 888287.1626 2127771.616 1887375.866 2649850.325 2312183.198 846050.8865 1304418.406 1195144.666 1353664.006 909324.7218 1404996.884 663579.4161 1386614.54 1083625.081 970550.6623 1601422.228 1768016.296 1916375.704 2064589.501 2377198.158 1493942.469 1205446.841 1039987.873 755082.2793 1045769.601 822724.9914 1055082.547 1093883.729 2514897.062 1147134.694 2915215.157 2426428.472 1815051.289 1065181.332 946037.3302 608995.9199 1033010.418 1286635.91 1313859.299 1298784.624 1022593.967 1457300.106 1640401.133 1324603.626 997917.3596 1311736.857 1411934.26 1919071.393 1488619.096 1606469.678 1198252.079 2273795.391 1824938.644 872705.5943 1190227.703 1267021.888 3216330.22 993922.1526 902389.9263 1549863.883 1299503.798 1175039.572 1068578.595 1141426.091 1534228.274 868812.6467 869257.8855 1415702.929 1463867.473 2046564.215 1843014.296 1650570.717 1008454.182 1175045.916 829133.766 1081296.079 1019472.444 1093605.646 833291.3191 819724.4098 1272982.043 1021626.609 1813087.005 1389062.12 1179553.54 1133812.955 1081064.34 995297.6531 1090198.032 956249.0282 501280.3969 919207.5432 598810.4432 1070537.998 820250.8713 988177.677 878765.538 2249773.225 1785697.936 1756840.277 1970390.607 1606375.661 1581064.656 2245595.276 1768348.634 1161488.396 1165359.465 730120.2809 1168629.562 1187106.281 822791.0321 945312.4175 938615.8624 623424.7586 993802.3449 1634543.937 2319774.694 2035422.085 2086540.218 2102073.084 1195549.129 1012585.579 3237428.156 1026461.294 1065572.391 1056326.542 1018318.751 946978.3363 1311276.78 2289822.862 1740805.078 1182842.479 1542683.494 2097680.742 1484215.62 1272613.864 870227.7298 1197494.15 899667.7712 938418.6472 771047.7824 956340.877 1039105.73 2515879.52 2030910.838 2426082.444 2171889.736 1065045.757 1226623.106 1115363.542 976505.096 940620.3923 895607.1591 804643.8139 670479.4195 1310225.032 1295686.512 1783035.622 2416532.56 2432777.021 1322697.832 1300933.112 1216118.637 1023800.965 816687.0099 935538.3894 1179515.579 785321.0955 889728.3264 1023873.806 1464043.755 2208696.831 3125793.921 1142101.606 1516305.724 972686.7523 1010010.579 997497.1325 1278827.526 C01066;C04091;C04221;C06105;C08063;C08502 Cyclohexane-13-dione;13-Cyclohexanedione;Dihydroresorcinol;cis-12-Dihydrobenzene-12-diol;cis-Benzeneglycol;cis-Cyclohexa-35-diene-12-diol;trans-12-Dihydrobenzene-12-diol;Cyclohexane-12-dione;14-Cyclohexanedione;Parasorbic acid M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;InChIKey=YDRSQRPHLBEPTP-PHDIDXHHSA-N;InChIKey=OILAIQUEIWYQPH-UHFFFAOYSA-N;NA;NA 113.0597 13.2 3;3;3;3;3;3 113.0597_288.5 3705788.001 2869143.612 3244483.863 2039596.02 1339784.51 3345161.095 2274740.094 808003.0302 2202008.223 1758798.307 1599719.754 1353398.795 0 6159603.238 7136634.677 6612685.281 2179046.284 4400933.555 2004769.267 1946965.883 2655937.453 2353701.373 1588543.919 885100.1836 2484129.058 1870741.628 2352339.945 5692753.948 3046075.008 7732641.133 6839363.259 1349458.025 1258493.138 3062632.277 3073471.756 490601.2825 1905330.151 1445246.025 1899052.729 1086373.313 1206564.965 4071376.552 2581265.5 4218200.149 4705061.572 4207837.131 2896608.313 3104132.758 2518540.22 0 2485556.759 3235103.115 1194520.132 1665959.77 1651989.244 0 6891114.24 0 0 5284559.713 3019910.852 1441186.99 3547531.721 4628614.839 4566123.406 0 821674.2886 0 2687478.256 1031506.024 1157952.291 1559103.541 1315802.33 442302.4855 771480.2065 2619459.75 2777227.963 4881708.078 4713626.007 4024790.996 6236465.063 1384176.507 2006773.292 3618678.89 2960003.673 1789425.008 1458180.424 3351718.758 959886.6216 1276843.22 1490809.067 1170879.158 945413.3712 2407916.05 4548536.545 2197928.77 1927017.475 3078137.027 0 0 497304.2705 2557220.191 615344.2101 2318856.709 1102942.802 0 2279364.176 2284809.618 1480732.931 6765296.391 5330718.877 5437692.87 0 3711241.825 5642897.027 5408347.979 4827992.869 611867.2582 204546.4769 704896.6805 2156159.091 1279478.591 2115827.616 727445.4186 1120188.872 1307645.5 0 4497030.62 6391408.229 0 6096251.095 4805411.064 774409.6534 3591784.068 0 2795541.27 1176405.787 2366595.696 1977374.71 909305.2723 4269336.663 5551814.698 5254190.728 0 3421619.027 5749196.576 1872706.702 2501902.124 2981362.493 1981017.057 1558830.973 1145205.311 958285.6148 686548.107 2281300.705 3684325.225 4233699.171 2977057.742 2867318.296 2762865.02 2130001.775 2846188.486 838066.41 1271825.032 1406233.275 442862.2178 476835.0766 1962553.199 1942362.979 5331988.982 5409200.092 6972906.615 5994395.96 2171404.907 1645173.992 2500755.43 1052491.892 2510598.259 2298593.7 2738352.76 2600153.807 2244173.321 2807142.509 5153527.828 7194140.315 6435582.81 3784342.311 0 2050998.863 1322641.727 3681458.304 C01066;C04091;C04221;C06105;C08063;C08502 Cyclohexane-13-dione;13-Cyclohexanedione;Dihydroresorcinol;cis-12-Dihydrobenzene-12-diol;cis-Benzeneglycol;cis-Cyclohexa-35-diene-12-diol;trans-12-Dihydrobenzene-12-diol;Cyclohexane-12-dione;14-Cyclohexanedione;Parasorbic acid M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;InChIKey=YDRSQRPHLBEPTP-PHDIDXHHSA-N;InChIKey=OILAIQUEIWYQPH-UHFFFAOYSA-N;NA;NA 113.0597 288.5 3;3;3;3;3;3 113.0709_10.5 427124.5072 215087.3242 220326.384 187613.7251 201611.261 185703.6163 211304.4445 209346.9291 226942.3331 205860.6554 211475.6118 204985.9405 203783.155 226225.3606 175177.2511 192270.4807 202190.6286 166278.2332 214150.5193 195367.0133 205446.1622 570510.6253 166972.5513 148031.303 147782.5232 148722.2648 198403.134 169785.9029 142157.0785 143070.39 224145.7626 188776.2359 214360.7026 191401.2196 183278.7472 142816.5758 200748.2929 151510.0252 135385.9043 107391.6715 125553.8572 148374.896 119838.6337 143453.4186 204404.0558 156156.7121 85674.40953 101265.7305 158215.3337 104079.3616 111612.5788 150172.6495 221736.8161 221227.6639 205458.6135 164896.8554 216988.2213 271679.8252 179324.2305 152037.4455 202350.6201 153970.6872 175691.7196 707345.7654 338937.5004 257686.1723 301360.8128 201527.1765 190022.0136 185415.8975 176120.5529 123056.9787 247573.6698 216539.1337 130240.9832 172939.2248 165782.4589 199306.8819 187113.0715 194816.0061 187555.1748 125698.4239 154847.2112 153363.7555 210249.8123 199586.9505 93873.27011 160762.1766 142112.8195 140568.6007 175404.6667 188041.9773 156183.9976 181407.6337 78114.69604 161105.8019 71796.73916 137711.3503 168205.8955 177172.9919 147804.1661 149002.9489 178081.6469 173465.3086 171048.414 186499.0274 172303.8307 189786.3055 173169.5754 185522.721 844452.1908 171083.2062 191305.756 194070.1855 181516.985 174385.1744 186941.6608 168125.487 174315.7834 196781.6536 192525.994 173531.0271 175455.2262 178223.5215 157667.1604 189197.1585 175471.4626 167474.2939 185937.9073 188366.206 171461.0876 187898.0583 190020.766 175174.183 166397.2836 180623.9865 146394.6975 192887.2524 188839.3792 163784.7798 187185.2059 182608.8786 175969.7634 164815.9805 173559.2474 260163.8485 270866.8236 177785.9444 242916.0411 284893.806 195359.6915 228987.4193 326775.1389 205531.327 184669.2525 203310.5007 328851.7996 0 347146.3751 294524.4586 252210.1464 214166.3204 296797.3581 194851.4955 169615.2706 261043.3073 255910.2379 183427.2098 232776.2281 159395.4192 204086.7773 174545.833 141467.767 135534.313 122031.9201 140613.3805 158062.7305 105042.5502 150594.0808 180781.1188 233311.4251 150631.6893 137835.1778 177193.8526 143626.877 104665.5015 107585.4591 88079.2169 126142.8115 197011.5698 160181.3391 C00067;C01659;C10140;C19780;C19783 Formaldehyde;Methanal;Oxomethane;Oxomethylene;Methylene oxide;Formalin;Acrylamide;2-Propenamide;Cucurbitine;(R)-Piperazine-2-carboxylate;(R)-Piperazine-2-carboxylic acid;(R)-2-Piperazinecarboxylate;(S)-Piperazine-2-carboxylate;(S)-Piperazine-2-carboxylic acid;(S)-2-Piperazinecarboxylate M+2ACN+H;M+ACN+H;M+H-H2O;M+H-H2O;M+H-H2O Multiple InChIKey=WSFSSNUMVMOOMR-UHFFFAOYSA-N;InChIKey=HRPVXLWXLXDGHG-UHFFFAOYSA-N;NA;NA;NA 113.0709 10.5 4;4;4;4;4 113.0709_82.4 8558618.138 9796502.579 9362013.93 9321541.693 1437070.084 1316275.364 479950.6902 384814.6696 693779.7436 518258.6384 856124.9332 1185034.337 1206836.11 341111.0554 380275.2816 1333713.937 431799.2205 217274.6635 371432.2132 280280.6953 715141.4021 931834.0427 487671.1831 563012.2661 1885730.359 1311678.828 541243.9289 524769.766 1522070.438 488890.982 351900.4904 297324.9199 605825.6926 535365.9396 450776.0581 996523.4635 840495.9031 901233.308 405465.411 470869.0687 1363421.638 1025582.376 430945.3137 1281861.691 1691833.779 1939262.556 9361584.487 9248931.167 9953908.105 11544579.62 10238518.54 10166683.07 936843.0435 945301.7079 641100.7812 821451.9112 936254.6653 469107.9373 706133.3739 1655384.541 607722.755 1510902.522 2275864.504 626127.3856 618408.5631 463632.8387 592260.4634 810315.297 949660.098 786072.5926 695878.2067 488727.4143 819500.3598 852596.5201 899758.19 735567.9667 873721.6716 503388.9201 381271.5453 625008.4364 1012730.384 921230.1844 904364.389 775520.3236 485965.2185 2964953.484 836643.5399 604226.5429 615489.9743 764981.0499 594060.9992 757381.8747 1506953.263 2014560.513 8718217.895 8875018.662 9122504.503 9339754.872 11474433.27 10326780.8 390274.422 415616.6957 585516.5554 312742.4435 2333998.899 338809.8332 834651.5846 454905.4839 397352.743 594957.1721 1444854.05 265894.1072 1050749.242 822113.478 578915.9341 185525.6606 280936.6101 1129490.587 631056.2564 672232.1602 488505.2109 481820.9418 256271.5816 711546.6475 2996994.241 2283445.367 614082.7984 1422972.076 3084075.679 3168084.823 632372.9541 258643.9554 600461.3011 225555.6897 3916832.811 316401.7848 386004.8545 488584.3236 606738.4168 301555.804 1199861.604 1799340.517 8357882.354 8617745.976 8141449.602 5396107.545 7168223.399 6171908.41 368063.54 364733.7496 242184.9739 137429.549 169448.5943 386980.4762 459681.8367 758986.6848 466009.3965 2787871.371 478655.266 460302.2699 1900386.579 1488337.32 979306.8821 2385608.306 227682.0996 972992.537 467280.6569 330974.65 358394.2964 911994.1726 1453970.672 1075364.018 490224.1321 693208.8702 2166193.98 1382741.766 717975.6525 899046.0154 1273811.797 582212.7725 1766336.994 1567895.492 1189133.895 1323044.726 1692929.634 1179874.97 1185365.705 7113601.819 6778421.197 7558538.995 17052004.75 C00067;C01659;C10140;C19780;C19783 Formaldehyde;Methanal;Oxomethane;Oxomethylene;Methylene oxide;Formalin;Acrylamide;2-Propenamide;Cucurbitine;(R)-Piperazine-2-carboxylate;(R)-Piperazine-2-carboxylic acid;(R)-2-Piperazinecarboxylate;(S)-Piperazine-2-carboxylate;(S)-Piperazine-2-carboxylic acid;(S)-2-Piperazinecarboxylate M+2ACN+H;M+ACN+H;M+H-H2O;M+H-H2O;M+H-H2O Multiple InChIKey=WSFSSNUMVMOOMR-UHFFFAOYSA-N;InChIKey=HRPVXLWXLXDGHG-UHFFFAOYSA-N;NA;NA;NA 113.0709 82.4 4;4;4;4;4 113.0727_96.1 0 0 215017.1581 670046.0789 3151955.308 3117384.678 248568.0009 463829.4413 750084.5624 1124438.362 1072994.513 632987.1939 645938.6663 1151503.618 501370.9812 1323464.226 822624.7085 459864.073 588536.7145 556727.1278 1082379.848 1774339.823 1160492.738 719317.478 3022101.057 3098007.122 491820.205 885249.8259 1129005.993 836705.1229 888178.3205 913706.3586 874721.0757 735393.4419 925196.599 829143.8656 808442.3758 914905.2563 544032.7631 878921.4391 738361.5379 1619504.315 1532013.729 1696036.163 3422165.222 2976422.531 329018.8818 292801.7781 399733.0408 552165.7639 2292911.964 2352155.967 1179830.779 1496677.039 831804.6029 527959.0747 762058.6747 586106.6516 673146.8903 737978.8026 458072.6811 727385.6038 1587722.533 572677.6999 640939.3576 394726.7454 385614.1206 901408.3596 568624.6746 569146.1597 587432.8274 867698.9271 1031117.11 1107260.756 691775.9069 1183382.792 670786.2746 529120.9003 662692.7352 773368.1336 600016.7116 792189.9348 1276830.416 935299.2029 908026.1588 799562.949 715642.5218 598346.4808 894107.5685 1633138.367 781200.0775 1048958.497 4199539.895 4120546.564 2298916.151 2249127.69 490749.9485 50027.25516 361893.7271 367086.6734 635895.116 635174.7731 874366.9879 239621.9749 627697.8422 678009.0824 358821.024 793849.9303 1042805.46 1384725.404 1141592.296 720779.2146 2501822.43 1402548.041 608032.6621 724244.7775 576396.3554 1174532.237 1021258.751 870767.0729 598888.3264 525048.0854 949255.0548 601186.1061 846450.5533 1550052.786 746267.1161 1555279.32 2330536.174 1243866.286 2546507.678 744053.3064 944744.0651 467924.477 2422134.876 886968.4895 678422.9347 1189668.434 1898173.916 2041567.728 3576112.737 3561810.842 247350.2161 313211.2055 61185.6719 77349.49623 208604.7498 0 194659.5249 250844.721 1131897.648 55112.96889 244384.1388 209997.0166 1255096.83 1446746.734 962874.6056 1363754.654 468150.4867 685818.4438 2532555.476 2604358.293 1446998.506 1081612.347 1240272.336 1375242.95 605619.491 204872.6325 140299.8933 2012511.478 1985032.199 1643845.833 364312.8579 1376930.599 2318842.837 2602305.876 1810599.058 614130.772 2180359.44 1716635.116 1873795.642 1246964.927 1082919.329 1813095.299 1879323.034 2080716.012 1872413.042 0 0 0 557427.8529 - - - - - 113.0727 96.1 4 113.0902_93.1 1751426.673 1550445.067 1408386.092 1656714.355 782451.0208 825221.3108 97349.06255 39348.62133 140623.4414 131364.1575 251932.0602 336163.8161 582015.2515 366358.989 54189.49011 73237.53824 0 0 79436.77215 57495.50934 179027.3497 672312.8976 0 59094.07548 746121.4165 734370.0393 135786.9298 36790.47932 122998.0891 0 0 55977.47902 41557.51511 0 227007.3888 483444.2234 354477.3837 273228.7248 0 154668.4542 281654.9225 185794.5403 80343.38441 0 375993.3799 599332.7918 1599756.051 1500379.197 1211199.173 1171828.091 1207554.763 1037559.397 247725.7258 243938.659 334108.7603 159799.234 204003.8169 315463.9101 243936.0202 245090.6996 231789.3474 361213.7095 788672.4485 306016.4735 321084.2586 221871.1113 130492.4558 190975.1371 338959.2493 199668.9865 207963.503 206806.8445 229649.7492 205170.8105 277538.0474 253807.1984 165041.3596 2069302.243 218338.6852 201253.1248 297889.9584 389771.2985 262742.4948 292396.4905 299295.9801 478075.3536 266346.6073 282373.1435 251824.6067 358748.2239 225049.0633 132245.0352 504176.6926 472836.0866 714764.1732 809226.225 740544.0228 544520.8357 693513.4591 637850.0244 228061.0349 238730.0002 299471.1707 194881.2023 399101.0179 218251.9914 298604.2989 271973.9862 351283.8021 741058.8252 0 208961.5207 381438.8054 1596022.442 0 179938.2889 329267.9846 280337.1741 237740.7025 289534.6225 211630.299 213844.1233 238276.6501 266390.5084 0 283708.4313 307586.0318 669377.3743 1421348.708 314730.5738 602055.4091 266188.96 1134811.354 272405.9519 381675.9054 219562.5904 512766.8107 264054.7928 296064.0945 243907.9755 387090.7134 330580.7221 405880.9551 369034.76 337144.6765 418699.6836 711119.5334 926065.1042 110688.1242 99529.33618 142264.665 21029.25543 112552.2815 72536.10973 276683.3199 209488.4571 367898.6252 0 0 210595.6967 380688.9472 316784.4962 316967.9794 212236.3453 0 221047.8963 50323.7491 119678.4029 81407.69895 163973.1404 994817.7905 0 0 212455.4947 236045.168 333567.063 1101601.028 1026963.01 433096.573 217569.6421 375601.7477 112280.0289 173619.2822 200405.4461 651807.7096 182372.9746 252668.4254 899169.5637 1009807.533 727953.6182 2533154.888 C00388 Histamine;1H-Imidazole-4-ethanamine;2-(4-Imidazolyl)ethylamine M_[+2] Unique InChIKey=NTYJJOPFIAHURM-UHFFFAOYSA-N 113.0902 93.1 2 113.0961_16.4 320458.1825 298496.6778 331503.9283 408069.4367 1698216.648 1509965.501 547934.1616 310258.2714 311008.7823 464728.811 261553.5777 275073.016 1283195.653 355880.5656 314833.0268 1629135.241 263365.7807 650251.2812 753947.051 264214.2414 357121.6135 262959.2758 396706.7326 2649061.226 1503317.518 1449629.463 8183912.126 374229.744 522541.2621 299767.9246 364600.2002 334082.9234 307704.4859 5342932.271 280211.5738 262220.5819 546809.7082 390610.2099 305344.7619 304430.1259 273760.8036 316945.3816 655610.1604 324268.5092 1328814.009 1549880.971 253661.9211 762598.147 611914.5627 177755.1033 304711.4824 89250.75296 3041244.987 1816852.104 135903.6037 864780.3284 6175856.633 185324.5438 162966.9894 244811.1198 0 182391.5739 0 938361.4104 309526.3093 136817.5805 1085083.233 98039.35781 1576100.85 5203578.28 584046.3524 223321.566 1778468.643 1677254.624 927962.0502 116573.3499 2054740.145 1478744.479 406105.8394 94268.11333 152413.0538 140896.7868 895523.4024 0 0 0 599112.3057 1368039.924 2226757.842 733166.6703 1520574.576 0 2346418.458 2342514.041 196672.3632 613537.3654 139832.9907 48826.76185 83081.67545 31165.0106 1464009.633 1176462.208 19969.48026 22144.18302 5996598.937 747042.4824 0 458643.765 2918999.803 1909272.167 117067.5147 264147.0601 71595.69022 0 871235.5794 167640.1166 0 0 0 0 1436358.386 1603268.277 1007693.523 0 2792038.876 0 1326194.827 4826908.184 90307.84966 1241693.401 1013834.382 0 1978118.701 0 2180559.063 1809992.885 1695458.976 3485818.797 0 694426.0788 1874385.002 1693730.792 200790.9526 73327.36565 63348.63328 212845.8633 394063.0978 531856.9534 2703362.517 2306391.904 587734.6809 229366.6743 5573594.635 232184.7644 346741.8603 720412.2666 206564.6419 237530.1473 250959.6949 231298.2732 1410936.576 128711.4513 147988.0805 186493.7541 129997.4215 89865.63297 155470.0892 2999087.5 2594532.659 144297.0111 64146.22815 163242.8952 2245461.941 119310.1805 58680.41403 199545.559 53091.81882 133426.4797 128873.0053 58335.56956 247681.6164 60505.68106 248769.022 3043355.072 611657.6047 2705435.696 2931023.897 1455731.108 530858.2556 122919.5917 1996334.433 - - - - - 113.0961 16.4 4 113.0961_256.5 611576.6318 589833.2736 765634.4517 714067.205 628765.7141 501568.3372 649539.3982 499320.7656 636826.3588 556132.7821 576542.5114 737087.6759 687850.1588 230278.5957 521185.5294 396228.6596 803594.8632 611913.3751 569970.1306 320706.8524 312467.7625 803596.6948 814467.1965 719701.5714 628130.1667 583206.208 846842.9552 556384.4892 424285.3654 510705.1475 621436.3805 439969.6997 825043.0805 551344.5911 511265.078 635589.017 597199.7614 714001.0076 721791.6298 477754.8059 295854.3098 435576.8616 509985.0873 392501.9818 778675.0766 473511.1081 233102.8434 149408.7978 506075.5163 282469.4702 473788.3564 611817.7373 723469.0696 777038.8296 783579.698 1208138.969 1031366.859 448322.8093 588465.0994 556496.9439 540935.0016 495062.8378 499703.4588 699882.7268 959918.5131 631184.0004 529045.3831 906851.5534 272804.9904 528606.0306 520018.8891 252129.2783 633270.7654 464789.2821 538504.2153 283572.9528 392821.5562 646816.4048 542711.5417 363974.4613 259978.3204 434064.577 738896.1453 543884.2111 461516.1378 301970.5998 865413.0876 459860.1168 456309.5874 690610.0934 245813.8251 495719.3159 500666.3358 649318.6098 506638.4053 408535.582 512778.5001 567849.7022 273165.2958 583231.0449 426892.4184 609690.1029 829652.573 523604.3686 760307.8736 598314.7177 510873.2869 503873.0499 416097.1899 743183.2641 353435.8788 715598.6544 524210.0969 304272.7988 273392.6437 242695.8852 487211.5268 858994.4341 420002.8586 689515.18 526096.0055 347298.6847 595861.4383 659780.5545 679339.6642 601994.2373 732321.3096 1182681.078 487780.0963 765430.1932 733270.6568 723583.7992 267159.9555 458395.8823 600094.3442 405664.3595 514843.2843 755180.3598 446185.0236 460983.0132 501331.8679 495537.0941 486015.653 346119.5923 295132.9345 674920.8999 529580.0944 397251.5203 621944.3169 618463.0331 370415.1898 716903.2963 506426.6734 696572.1874 408888.1373 754621.1534 754867.0384 906595.935 530531.4456 510555.7523 290827.5963 639721.7988 464854.2343 449720.2392 0 680966.0932 485481.7463 447823.7956 559753.3071 402184.4195 723569.0137 480441.1048 392686.5545 578946.6393 577730.1794 506055.1635 329791.8667 870276.4926 372398.3637 573238.979 666640.389 453085.7335 826821.0219 644411.4954 889773.3808 635058.0319 339521.7577 318966.2229 552207.3216 431167.102 349906.1497 - - - - - 113.0961 256.5 4 113.1073_228.4 5092009.671 2273426.538 3198353.336 2373771.335 2116014.013 2793566.243 2262801.837 2186143.333 489258.6635 3647040.431 2510603.683 3703749.916 3273609.514 4645174.761 0 3652248.261 3921931.798 1843339.687 2893562.959 2476434.63 0 1854229.24 3099590.55 3453170.357 3453335.526 4227718.998 2354448.476 4489864.756 2263555.421 6907998.099 3210629.729 3402807.304 3172293.381 5892204.377 6743122.475 1631473.913 4578272.53 2014973.215 5411054.6 1129168.126 5933278.921 4408816.687 7555815.198 2141368.935 2213781.429 3725725.644 3754960.913 3849546.725 5256222.521 4268166.436 2703237.57 2305609.962 3997580.229 3418045.211 2969727.819 5697613.256 2738174.103 5173940.16 4609353.734 3421389.692 5158393.029 4236852.842 3618988.252 5078768.61 3663299.574 3518645.887 4980733.193 2231781.652 5781719.776 1602582.822 5264397.395 1374686.399 2113602.053 2771545.585 2545034.522 5080997.603 3785830.797 4988523.439 3029038.933 1354191.088 4716802.256 2845140.359 1559608.632 4135800.951 4783041.152 3729135.151 2598054.707 1523121.91 1812800.894 5030046.206 4923506.393 3593229.636 3100556.659 3624033.217 174103.8363 1830047.186 4105432.4 5123148.555 2257691.757 3011652.489 2319436.123 3803771.704 5567325.609 1372010.002 5556895.281 6284748.937 3551890.883 5184056.877 819969.9577 6413422.195 5264781.11 1520344.591 5153908.301 3739686.385 2531048.29 2070222.368 4835662.481 4788931.131 1450866.512 3575029.819 1148372.244 1705277.857 5885019.042 3362217.549 759199.4212 5510201.255 3346212.976 4864088.584 4112005.839 4308529.567 2368147.478 5962224.615 4895800.231 2193846.708 2948358.27 1464112.266 2985186.175 3143323.436 1766021.645 3882570.362 1751291.976 5285671.001 2482208.947 1513297.005 2949752.609 363873.27 0 3376758.44 2873983.703 253195.5472 3506130.389 6623432.43 1993074.995 1740820.517 3891455.758 4180746.537 3211835.5 4242219.956 5681112.482 5331687.543 4277461.023 2946600.051 3631135.122 2569623.065 2680579.719 2857415.361 5361276.371 4204387.344 2836489.683 4439872.998 6281500.678 2732323.85 776796.0126 6449029.304 2673231.809 2950639.716 3356690.476 3936682.575 819773.5565 3627339.522 4018180.182 3120924.728 3735362.94 2355915.768 1332327.169 3154209.787 3684651.243 1893599.668 5006332.074 2443864.248 4101103.051 C12244 3-Buten-1-amine M+ACN+H Multiple NA 113.1073 228.4 4 113.1073_284.8 3781618.611 3597000.03 2204375.899 2219808.087 3846344.916 2462156.999 3741327.26 4588432.475 4027976.332 4976040.983 4870817.257 3450605.648 3262491.186 2925396.366 7915042.888 4116776.265 3763104.646 1675723.236 3447581.144 2599016.036 2285018.964 1000315.149 3938544.714 2792676.406 3852223.229 3061672.008 2550034.393 4489172.13 5255516.087 4637543.543 2873173.2 2944934.222 3395407.951 5821388.993 6398394.142 4146059.465 6832110.269 4988405.712 5840449.295 5513274.165 1277668.074 3106378.411 5855030.814 3469451.739 3232802.023 3818761.087 4001727.463 3602818.825 3329820.591 3773577.025 5695365.029 2794308.131 6363777.835 4268083.815 6661967.229 3482593.318 0 3369825.981 4990755.834 3969109.195 6494352.519 3228024.083 2055204.375 5272010.623 7068086.684 6122567.75 4007508.663 3734709.252 0 966069.3366 4608898.546 4463071.48 4013682.54 4921811.987 4415714.576 3870729.785 4228203.029 4891439.206 5097028.735 1988136.379 3422239.054 4080421.691 2929393.669 4754750.674 5672150.84 0 2320229.342 2974585.493 3134940.956 4047771.249 2860065.8 3630825.378 3544948.543 3612855.528 4001809.762 617434.4828 5040670.938 3466544.316 2189439.546 3987512.769 3457009.425 5132984.64 3846483.556 4313151.188 1779359.372 5211959.839 2376859.067 2636940.983 3492361.561 3190668.225 4469891.681 5333757.083 5227097.702 7526959.85 2934760.246 2715678.13 4874038.023 4154750.635 2707032.556 2569134.066 5174626.695 4517115.804 3719703.07 3827009.931 2478912.376 4282270.328 3090569.793 3548632.037 3870152.022 1754511.817 5165468.254 2723828.497 3218081.197 3396491.488 1819571.671 2670524.937 4917432.403 1976388.211 2497485.511 3822282.401 4393365.665 4301446.793 6662883.607 6051240.967 5340954.519 576736.2396 3348632.266 5172253.404 3765190.256 4423854.992 3829505.34 5746979.471 3171526.022 1905693.913 4871546.05 5192606.077 3812462.201 5260335.965 3941816.309 5866597.417 4114480.285 3822564.982 3159991.136 2594367.949 1838706.561 3209536.85 1491659.086 3489147.002 5101753.615 6562063.205 5292708.364 2124617.647 5560584.381 3721144.161 2638143.066 2563519.145 2708686.357 3205474.153 3411783.733 4878214.931 3288614.994 4570377.101 4173957.591 5575974.08 5894656.064 3701068.445 5250262.408 3363641.731 2891180.639 3505119.507 3841706.384 C12244 3-Buten-1-amine M+ACN+H Multiple NA 113.1073 284.8 4 113.1325_12.6 1670092.571 48648091.15 158421085.4 158137790 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 153097177.5 150943298.3 58204779.52 36460640.81 169628822.7 156467108.8 1745799.594 1188600.941 1317717.852 1305735.018 1350883.552 1312017.144 1324055.725 1345759.014 1333895.874 1318942.993 1314231.317 1193464.448 1080467.844 1076227.401 1142574.215 1137585.111 1135519.49 1148192.613 1131409.89 1148162.444 1100703.981 1130471.687 1142774.251 1146755.958 1157314.271 1172013.008 1148173.921 1134550.789 1152703.269 1135125.32 1131399.397 1139486.768 1147209.483 1143069.551 1132707.503 1133104.625 1145021.545 1151711.285 1123155.603 1156556.1 1144400.776 1135873.653 154874529.2 151034728.3 38712002.8 40551550.27 156213997.4 161740799 1020082.178 760137.7153 760043.4872 773297.0567 785995.885 796484.9585 778798.7724 801120.2009 782957.5607 850762.4599 807859.6343 780540.575 783898.7788 756796.8692 774644.2349 750076.919 778275.9128 751870.795 740665.0922 767226.076 757318.3118 735658.2511 703063.8361 725738.0885 727491.5811 726696.6644 754009.3474 778643.9691 720685.5504 718762.7307 726866.3458 736175.7971 697594.7106 724320.4164 696718.3186 716478.231 697972.6857 713896.8775 719896.3016 708910.9366 730298.2318 732903.6737 161300619.9 149887614.3 45177204.04 45027099.72 156428788 158661768.1 386957.9088 111088.1499 55144.83209 72749.07143 51333.83947 53426.87886 34460.64772 22114.85109 93470.9884 65511.99319 38672.57074 40051.27516 39227.87746 44113.99073 18719.77856 0 11895.51908 0 0 40267.84994 0 9101.239133 18298.17275 2016.81424 0 0 0 0 0 0 0 0 0 0 1960.473783 9960.818777 0 0 0 144456125.8 150075211.5 51127561.78 4511774.795 C00756;C02498;C17144 1-Octanol;2-Ethylhexan-1-ol;2-Ethyl-1-hexanol;3-Octanol M+H-H2O;M+H-H2O;M+H-H2O Multiple InChIKey=KBPLFHHGFOOTCA-UHFFFAOYSA-N;InChIKey=YIWUKEYIRIRTPP-UHFFFAOYNA-N;InChIKey=NMRPBPVERJPACX-UHFFFAOYNA-N 113.1325 12.6 4;4;4 113.4993_140.3 0 183254.7147 169136.958 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 944145.732 0 781094.3909 162035.3035 209301.4526 518092.7375 608538.82 452516.4546 0 344795.9536 549879.3954 289678.2962 0 0 0 0 0 0 0 771417.9343 587391.5233 0 0 867832.3694 0 0 421704.995 509384.0082 799550.5529 746259.4058 0 450736.4018 635722.5254 96030.91959 828089.2665 0 0 0 0 0 565961.8143 852696.4187 1486736.938 72823.60288 1287723.118 0 0 483929.6193 428930.3469 245581.6437 667312.9618 260474.5661 0 260565.6488 402625.3324 327397.917 194793.6623 0 1185247.725 0 0 0 0 0 456907.8911 457453.3028 0 1754872.76 1439947.391 0 0 377583.0207 0 0 179750.384 459774.2843 0 0 0 0 0 0 0 0 747793.9415 919798.1362 0 323306.0643 654790.9485 528200.1377 790043.2871 504624.3653 0 0 587803.2614 559309.5671 730195.8305 562622.157 810957.9637 317572.6523 873097.8625 630180.2018 224042.069 428741.6947 874555.348 770184.9206 707372.2262 551343.1243 0 0 0 0 0 986366.5252 1090796.065 211357.2418 0 0 0 491989.489 0 215107.5991 239378.278 0 0 0 0 0 0 1154885.356 0 595835.4377 193372.493 0 0 1181195.264 0 0 807759.542 399240.1533 787851.7991 684023.3284 728119.192 548152.6279 390780.9967 - - - - - 113.4993 140.3 4 113.5182_272.8 1185418.242 732432.088 658303.5395 0 1594214.915 528858.1736 1274049.675 833039.4031 1071500.704 678586.696 1070222.78 1015438.728 675292.3264 854530.2823 915802.7482 1257204.61 731385.1907 661388.3254 1210691.073 380708.8042 475192.7529 631794.1395 949920.2145 1203176.183 1112765.204 902259.9663 1240638.054 752992.2216 1108708.572 489998.3977 721581.7289 1336108.909 1252777.314 1282534.878 636884.1383 479550.6129 961161.1498 1268627.559 1420146.605 958475.8748 713391.8828 1197144.462 840019.4842 918663.6548 1123579.058 1067622.512 348365.1407 415501.7376 0 393395.0498 503421.7607 468688.1565 499047.0128 281882.6724 910898.6541 818345.9659 1133836.751 1427142.416 1544872.12 876187.4487 1333828.168 1416577.881 586269.1473 1216090.385 1335637.332 948687.6787 1418707.605 1604260.958 1153632.908 910335.0115 403590.7389 1157999.578 1023905.143 1087581.337 663738.6122 811148.2313 858216.9798 532434.117 960393.4526 1101207.535 1048232.106 750884.7376 1250729.253 832907.0395 1402436.143 1244515.231 1236641.86 854347.1234 704949.8838 1127385.155 1131086.469 789947.5578 1344176.793 1066482.376 324491.4839 326645.4433 288133.7811 320370.7616 360549.2791 502052.9329 1138724.988 913733.1674 896638.2899 1039251.923 741738.3286 1188952.408 1329300.746 1488058.696 1527780.141 765520.5833 844990.9724 1155842.533 849805.4678 894292.7284 986510.6051 346089.4423 794959.7587 1287076.923 1273320.532 719937.0923 1210677.094 848520.8344 741315.4438 1011534.387 282215.9969 984980.7134 1110916.409 1199663.508 1083749.217 767646.8988 893745.3563 1381396.961 1253397.38 683569.3691 1283437.81 1017024.086 1347405.271 1084072.141 610364.5872 1420828.184 1217857.961 679911.6755 518607.4988 142082.4454 190319.9288 85319.84123 0 0 869744.2672 1199108.169 1150226.044 1438862.039 779748.3628 776389.3945 1449900.496 1118350.053 1408338.478 1109088.278 1014227.876 891149.9725 866617.2396 1265781.311 935673.8229 1023033.279 905050.1441 704159.8961 794606.7498 1174448.828 801740.5944 820338.1906 973278.6658 901254.827 1014986.272 811368.2185 960603.2745 817156.7237 1055134.954 1062204.556 1566304.265 1043405.68 949345.8083 743447.9776 990156.1048 765365.1205 1353277.596 1169988.141 1110143.691 214406.7192 0 610594.7751 947705.12 - - - - - 113.5182 272.8 4 113.5184_107.9 683354.5911 760781.3451 1016861.976 0 351703.8499 612205.6737 509406.6362 1319317.86 770687.7406 1161905.328 831537.0152 854010.1353 1221845.928 507874.1687 1171625.691 1233247.953 911495.1648 772288.0517 1446215.809 1271935.389 675123.411 354715.216 972015.0448 787430.9918 1032501.463 420321.8321 875582.5625 637969.0556 654902.6373 763613.5857 752524.3783 1036627.951 725032.9796 1304326.724 627505.4829 812364.9012 290965.5503 730437.4448 1366643.539 995519.0195 1338701.18 1000718.112 1224101.344 557175.9076 1091826.252 1073017.301 0 1167065.433 0 0 544179.3859 295384.9371 1315598.944 880993.7252 1342801.998 1668600.585 1076440.566 2310469.093 972615.1383 961352.5385 1339037.199 1612920.065 1166659.095 1821356.792 1211462.003 803256.7791 1450986.462 1005827.176 836687.9498 822707.6655 949387.8522 948508.7404 416467.7681 1155553.756 1134870.996 512166.7821 874161.0583 857064.3527 620675.2202 723456.1116 587196.7855 637035.036 541804.7957 321141.7106 686962.2288 526789.4281 715333.5652 590500.9742 465444.0936 685260.2923 1007438.881 794720.4572 342504.2141 363611.4915 277157.331 115414.5036 352219.5599 415861.7581 427812.069 812213.7359 1082338.274 800735.3416 629631.6445 676461.2009 627052.7517 653506.0131 873587.2235 672127.8285 902112.2435 615559.63 712189.5121 740847.0786 2164522.07 711407.6802 677263.203 734798.9266 647559.9923 747130.8688 516306.0325 797042.9306 751813.2161 750843.45 896821.5912 844517.2902 578135.7488 1575643.496 1460487.526 664398.5137 1538022.716 1095116.52 1029714.453 546106.2518 893728.8408 1173619.555 1655990.335 584755.7074 541767.7569 816780.1852 461362.9686 1322078.94 469738.3674 496199.3127 443551.7996 472621.0925 371872.6657 627845.8859 0 0 633399.8458 653485.4037 574176.7703 673825.4768 729295.7758 732929.8407 623576.621 1049150.354 893013.2883 1961308.405 529073.2209 1088178.483 1180369.805 1546930.227 969741.9656 1051573.375 1495723.91 755775.2866 562753.1151 823307.2378 700557.9488 1138941.652 2172566.472 734033.9823 580174.5001 798653.7715 313301.3185 394885.9816 1198256.092 690437.0129 931069.6606 508472.1068 637293.3979 613279.4823 489743.0302 429443.1603 1093257.286 474356.8334 641943.3477 533073.054 0 268986.1753 667103.9795 - - - - - 113.5184 107.9 4 113.5373_177.4 538952.9912 2310613.956 3232403.603 504074.6253 1844720.912 1912977.271 292877.0926 1434704.479 1440191.158 1464416.32 1273268.005 1115363.542 950467.0082 1522313.414 1029994.011 1585770.533 1426780.95 1662293.444 964373.0645 997444.8478 1832617.534 813891.2632 1616115.152 748775.3682 1387193.421 1503092.748 863772.7981 755556.8854 1657203.332 1766746.433 1046823.284 1058151.097 1106769.586 1142256.467 1796108.28 613230.9203 1784781.024 1483795.39 1635892.462 900366.5528 1211493.089 1434795.115 1113611.341 1531183.183 919882.2739 977953.1104 2274156.295 1903336.401 2021850.224 1766310.163 2822993.683 1369509.995 588461.8973 1502817.359 1393450.152 1622652.999 405138.4902 1531267.682 395655.8906 865835.3264 1032174.214 383824.0958 1619579.033 915848.8454 861487.7827 1769405.765 2291598.15 1372909.567 1340579.737 1060488.237 1728887.105 577183.9572 1710630.811 937823.827 1229121.511 590487.2894 945155.5517 1731882.464 1674758.618 1559652.379 956476.401 939732.0298 1664861.348 1882150.549 1878364.432 1730500.351 951219.8288 1118824.001 513225.2691 1420888.68 1427197.792 1786894.739 1216509.055 1868165.355 2013132.516 2617620.293 1668507.198 1653139.869 1131416.078 1626119.787 1182021.536 1265251.624 1765427.546 1573562.592 1098668.568 1543747.413 1836896.453 1886263.653 1404106.37 754624.5471 1405409.395 908389.1587 2024744.857 1439838.023 1528584.435 2300536.923 1068901.001 1013828.43 879526.2173 830119.4572 1056437.546 875569.5314 1679913.84 1029943.645 1386287.281 871551.2302 1419751.418 1787916.099 1693372.593 1262026.97 448785.545 1350444.65 2029635.226 1583150.08 530983.2252 1210885.878 1130411.327 1729845.731 942696.6567 516626.8482 1047253.008 1454263.367 1577725.479 2306979.928 1319862.08 2195807.899 1584584.004 569473.1184 1520997.057 892358.616 1617262.024 1276302.503 1613219.776 1278753.167 1394684.864 882870.1565 1053455.71 1763385.125 1726634.898 559863.6985 1435546.245 1063530.996 1156765.213 1922910.484 1477773.017 739125.4426 1381388.962 988133.3752 1181323.91 894237.4337 968692.8371 748102.723 1299990.509 1454295.848 1279945.169 1776652.191 1441533.97 1049525.061 1766657.421 1635782.065 567254.2636 670819.5436 1007594.885 1450173.085 1240611.709 1353637.736 1398408.046 2003054.394 1201006.743 3080529.142 1759372.462 - - - - - 113.5373 177.4 4 113.5492_52.2 4014839.072 5229226.665 4970703.732 3872560.021 1500942.042 1890569.914 1775350.691 2651655.207 2671676.986 3469222.316 2989719.285 4057492.632 2637944.803 1346506.932 2593403.773 2868297.253 1716839.842 4748388.277 3919509.778 3771259.477 4698889.8 1952148.026 2757824.061 2494749.658 1123072.109 2128589.951 2515071.707 2766261.892 2215021.296 7746491.942 4197083.97 1680634.364 480927.2661 4621656.246 7599597.282 10428031.8 2097550.48 3918112.71 2479084.788 4416620.432 1543446.324 4205338.383 3637890.946 4832916.867 1775874.377 2667076.091 3205949.639 3528112.287 3110892.473 5121606.273 8047558.354 2211793.164 3085180.977 1429769.685 2844175.089 1966616.672 2072513.452 3624210.126 4780651.406 3168423.537 2539420.574 2679851.178 1443452.392 2971817.11 2755735.417 3899555.356 0 2648838.034 4644711.606 2796579.149 4994037.397 4583140.189 1170672.574 2703263.327 6653321.57 2815734.976 1536212.959 2676806.513 2102840.671 2879425.697 1919473.888 1497206.807 2994842.199 6320787.534 3894576.917 5918938.604 4922775.015 2144019.461 4539335.413 3606322.719 4709936.279 3959241.763 1548638.484 2912409.187 4781222.471 7624696.777 5375701.325 957791.8424 7842503.112 4718341.535 2775201.046 1407392.613 1546422.181 3621648.001 4566068.904 4115171.715 3565059.78 5079056.485 7696547.515 5839238.063 4455268.026 2551644.261 5700842.7 1909629.133 3214086.367 3024253.641 3117936.607 3559118.267 4399785.761 1408284.901 2378667.763 2919686.77 3543540.051 3303492.956 3419502.511 4861860.949 4463762.761 5557901.473 1119474.904 3331804.272 3181801.371 3145524.69 6990297.903 0 3370417.505 3240009.514 3148259.171 2310186.912 3131677.031 4143037.888 2709536.702 1414193.803 8349079.429 5934705.203 3514423.875 2939751.032 3760441.359 4332520.504 2590574.308 1128796.98 4290318.427 2506913.157 1587196.059 918684.5179 4013018.189 2450662.127 6815896.833 6274183.563 2032069.846 3467139.255 2503587.13 3546640.878 2128196.39 8391362.51 6284927.349 4136946.296 4575675.737 1033534 1466885.413 4301694.471 4313604.606 3875070.579 3443488.017 3531038.123 1759744.538 4201675.904 3020673.012 2581806.751 2231988.872 1294689.723 3689094.362 3572885.264 2346187.69 1796486.371 4315807.232 1719931.911 2225011.025 5538985.512 1195810.816 3346629.513 5697545.165 C18649;C18651 Ethiofencarb;Methiocarb M+2H;M+2H Multiple InChIKey=HEZNVIYQEUHLNI-UHFFFAOYSA-N;NA 113.5492 52.2 4;4 113.5576_90.2 0 0 0 0 0 0 0 264563.1337 261296.1873 1514350.851 964538.5119 2694138.203 1860841.605 506809.6901 456578.8908 0 1151322.358 0 0 0 0 539408.0586 993569.279 280951.4009 0 0 0 176239.0889 568820.8546 0 137738.1176 0 686651.9177 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2564201.994 2151463.325 3966703.605 2281897.45 889063.5452 2731740.915 914289.315 2372010.273 1197472.152 2947863.056 1709080.576 1256195.571 2753798.251 1824465.076 1780474.698 2955074.317 1445793.561 2339344.575 2718663.549 1848842.004 1859626.63 1155143.079 2877442.072 1849956.759 2947303.513 1040102.88 996985.5962 3338333.044 567789.7834 875892.2002 1781416.219 2250121.737 4622201.168 4376362.623 0 0 2857586.065 2775790.012 1444521.48 1564969.473 1967159.462 1685254.815 1414696.66 1535103.99 1910180.999 4214394.282 3874145.257 0 1538207.205 1876669.459 1747544.798 3013842.343 0 0 0 2504514.505 774430.6203 1485736.504 1467678.691 3442198.896 1917591.036 2041149.02 1464960.751 2687920.359 4999571.125 2706314.314 2659357.427 741401.6066 790399.4045 2795378.762 1557862.371 1168263.818 2123666.83 3383216.796 2348189.101 1762502.784 1779044.23 8590685.568 0 0 0 - - - - - 113.7411 40.6 4 113.884_47.3 0 0 0 131471.6471 0 957126.2653 0 208861.4978 0 0 5649809.512 0 0 0 2001115.235 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0 1494817.995 858723.0795 831040.38 794352.5823 1012612.232 1204270.597 0 1223352.462 0 1196484.527 1015655.904 0 1425968.631 1342698.324 430607.1611 954173.338 813205.0268 783885.1961 591136.0602 1542580.743 0 1113837.573 1290217.347 0 1575902.667 1104210.096 1381805.855 1310619.209 755756.7151 700821.5038 968508.1271 1290751.038 0 1038160.365 701005.703 778609.108 1601962.659 1769733.607 1820930.062 463361.8678 C05703 Methaneselenol;Methylselenol M+NH4 Unique NA 113.9818 152.9 4 113.9858_247.5 2544204.464 1367127.885 1101704.682 0 795753.3197 685636.2351 1970038.839 638387.8196 1075292.047 0 1289722.062 0 1791901.749 1915288.841 0 2005626.288 3140770.278 1563412.378 2125198.397 0 0 1375809.482 690244.3291 0 2034214.65 1549342.49 0 0 596916.6038 1550002.831 2358413.588 3007342.168 1682235.507 0 762955.0495 0 0 2431094.344 2650806.208 278382.7821 834939.8588 5204906.889 1908628.261 3424703.087 2679917.878 0 0 2341816.425 904300.1044 456698.5407 594569.9358 1129622.747 1788862.693 468397.7897 281082.3989 952699.3886 2551273.747 1645259.274 1036333.278 0 0 3374230.237 487201.4123 852126.7174 0 1460715.815 0 717735.14 0 5242839.737 0 2117439.406 0 0 0 0 1736211.407 0 0 0 0 3920167.572 140346.3248 0 0 1418643.007 1667247.143 0 0 0 0 0 0 0 0 234665.1512 0 409888.4761 534393.6646 1033404.363 285688.2477 253800.0676 4497677.549 1733200.54 1011764.047 1488512.093 2625866.965 2394214.293 0 0 547136.8963 765477.2405 1724357.073 503768.5951 0 487358.6931 0 279452.8386 2285368.929 0 171518.404 262520.4972 325811.4797 476218.3363 1924280.723 3955163.283 0 2203660.312 2840706.382 604434.0297 246448.8544 891047.2497 3910128.707 680875.3591 1194052.123 233357.957 1514073.997 1105980.356 332400.1985 2877581.535 785011.808 1126635.243 735143.5857 298294.5201 531186.0335 978228.913 0 458163.2838 544137.1373 855596.0987 3348496.21 615773.9984 332934.0141 1585773.333 615309.7642 0 0 1930432.439 0 993003.2524 749640.6881 938695.9922 0 926044.7472 0 1155244.962 0 391379.6681 336226.5742 4298391.886 0 0 0 1130169.656 808954.8694 1008359.735 1354127.379 358163.2431 2966479.818 267546.5544 1378151.375 361147.7114 3304388.042 0 2704157.407 690014.9617 930462.6188 337216.2169 285346.3095 4141270.319 355127.9605 - - - - - 113.9858 247.5 4 114.0172_291.6 13378010.09 2622698.302 1944453.511 0 6106986.491 9156153.886 9409955.862 7858758.456 7212280.692 7307991.311 4834829.113 7071805.212 12233785.44 7959265.257 6613971.176 5773111.014 8286816.1 8198861.599 6396649.523 6173877.407 7804414.453 8207057.251 10034278.43 7991068.892 7072149.248 8810749.403 8860590.817 4267631.731 5100998.76 4527152.297 7116648.43 4946123.224 8506441.448 8456114.71 7003681.642 5453562.624 8432161.467 6785496.838 6950778.183 7048667.616 8308491.358 5852059.603 7209967.936 5644977.741 5725913.414 8639502.397 1804259.75 1307308.923 1238703.947 0 250551.7433 414090.1786 6492407.087 9560092.607 8642889.185 9087508.849 6791908.419 9424487.029 10271114.87 10620285.61 10197697.7 9259135.635 5596575.673 10219538.79 9076158.762 6124930.173 8082960.201 9445358.537 6774963.274 9127481.336 7446668.828 7273974.236 10141833.43 9450967.317 6690345.16 8324314.318 5808998.279 4753648.321 7200027.32 7265099.205 6920831.995 7362013.88 8089481.148 9171166.769 6638489.585 4600208 5894789.283 6111731.919 6871686.199 9059087.589 8841158.397 7242265.78 7868183.511 7967554.464 0 0 1119233.73 0 0 0 7861095.509 9695583.446 9165768.29 7545869.775 6605034.253 8792984.539 8671256.207 5886776.007 7515983.881 7909641.456 6391008.806 7789517.61 7237556.012 2837298.804 6774193.698 7772458.069 7100507.359 8010524.183 4852981.226 8002225.924 9874207.254 9560861.437 9153610.441 9788515.281 9333230.644 6028206.891 8744736.676 5506003.607 8336928.461 5121666.52 9439350.11 8408578.297 7682809.528 10018559.96 8682627.115 10064007.22 6784612.725 7332175.797 9326067.489 6079284.167 9099315.846 5096317.066 0 0 2206750.361 2208291.093 0 2175579.627 5454092.013 7620535.265 4614068.431 11002429.45 8717074.108 7502482.317 5410193.573 9974052.24 8111123.107 5820894.415 9211728.579 9785346.137 8806717.051 8389993.37 6913593.533 4881072.333 5649338.647 7631161.81 9511758.968 7513131.332 10515757.78 8141105.13 6811477.539 9117659.046 8244939.859 10262993.91 6912732.623 8722593.355 5767381.902 10316578.68 7923722.027 8576965.317 7284377.97 6823536.436 6781422.378 6995002.765 7510452.115 7872221.239 9132966.84 0 0 2324110.921 2175094.54 - - - - - 114.0172 291.6 4 114.0208_40.4 0 201586.0684 0 0 0 0 0 0 0 1154420.864 0 0 0 3265474.635 584950.6759 0 0 1004180.094 0 0 0 0 0 0 0 0 0 0 0 1381219.902 0 1310734.076 0 0 0 0 0 2064423.801 0 3759293.158 936517.1912 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5399023.946 2425089.996 587943.8008 2480952.505 2208267.127 1901236.6 3216295.363 3303437.137 1950141.799 1332362.184 2671710.648 3057435.822 1962251.316 1364441.985 1604781.924 3779641.767 1017764.069 3086527.293 3549710.613 1746767.506 756949.7512 1729297.766 904543.0747 1521940.361 2070335.324 1633239.198 0 0 0 0 0 0 995039.497 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C03961;C11145;C11511;C19813;C19838 erythro-3-Hydroxy-Ls-aspartate;erythro-3-Hydroxy-Ls-aspartic acid;erythro-3-Hydroxy-L-aspartate;erythro-3-Hydroxy-L-aspartic acid;Methanesulfonic acid;Methanesulfonate;threo-3-Hydroxy-L-aspartate;L-threo-3-Hydroxyaspartate;threo-3-Hydroxy-D-aspartate;D-erythro-3-Hydroxyaspartate M+H-2H2O;M+NH4;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple NA;NA;NA;NA;NA 114.0208 40.4 4;4;4;4;4 114.0215_288.3 168659.3309 1054980.747 0 0 387049.7979 0 0 425492.4743 550280.8099 774896.3175 859025.8681 0 377733.0663 0 367576.2121 569139.4299 306645.9976 365779.5449 1050107.391 0 0 671982.042 502949.8941 0 1133419.012 119697.3921 740833.0405 580926.1914 1081012.645 437112.2279 341048.6217 247961.6481 522515.4768 640931.8494 388836.4223 0 0 748191.8004 0 714854.3319 488971.2012 828076.4753 554659.9614 318807.6899 522974.5934 820434.7816 0 0 0 0 525247.8428 0 976167.4874 0 384492.7546 764063.1356 559916.5976 0 1035371.003 0 493857.2574 0 806647.3019 958018.3574 0 513520.6209 0 345715.8443 772709.4372 946463.8857 565944.9494 547250.2431 365051.2966 272659.1811 0 471502.7609 853923.5192 331187.8715 0 594762.971 675603.5986 476386.0933 647730.0491 438911.0909 850225.4098 936252.7818 564324.8671 0 509115.9634 1188564.886 0 0 582808.5042 555082.8916 377659.3872 0 590200.9539 556023.1651 337512.7985 0 300650.1193 0 1364544.466 72525.6074 0 791136.5718 539780.6046 469603.5302 474531.8687 0 765320.9658 515830.1167 600790.7083 502477.3869 570806.8963 0 831289.5907 0 648541.4129 0 386029.2011 0 679569.8451 523136.2507 604100.9557 203747.0353 0 0 921643.6764 560851.5369 634200.575 434216.8053 513050.7419 0 1363086.065 312734.9628 0 339213.0892 0 0 482639.8772 478707.995 0 0 0 451164.1645 0 0 0 260730.9048 638974.201 0 409441.4297 949823.4061 733923.8304 501901.4606 512143.7758 944559.5413 228683.887 509031.3422 510641.3075 840344.7734 415273.8834 843340.0055 0 0 426996.2718 537404.5537 366184.3755 698444.8743 573423.9804 229030.7636 0 405860.1901 526977.8514 417147.863 714514.6666 189777.4716 457149.1543 533224.8649 0 571367.6044 589823.4797 0 622531.6532 385035.1527 686855.1152 469005.9139 0 1022330.568 620746.7567 C11145 Methanesulfonic acid;Methanesulfonate M+NH4 Unique NA 114.0215 288.3 4 114.0218_112.4 0 229865.4947 0 0 2457377.52 2351667.136 0 1295627.345 2459711.375 3212333.277 1983516.613 0 1377651.882 0 1615070.797 2952684.63 725162.3546 335070.7604 1893524.29 0 0 1810726.927 0 0 1614829.618 1171715.514 800233.7123 2053312.189 1226507.371 1313591.834 1362545.359 1088443.783 2367065.334 1628488.617 1498685.547 0 0 1099056.847 0 1190783.395 1178198.395 1961722.208 3689200.023 2693139.388 3637948.367 1323837.552 0 0 0 0 330336.7153 0 1607856.472 0 2886484.896 647791.8744 902192.0085 0 2028251.589 0 0 0 801906.695 1718715.606 0 378112.8505 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2642654.851 1608649.043 0 0 0 0 0 0 0 0 0 379461.1523 0 0 339288.2561 243125.794 0 378453.2879 0 1899281.439 679583.0556 0 980744.8376 1386269.678 1213025.849 1498325.209 0 904306.63 942256.485 3555736.021 1770991.491 1064704.91 1167172.966 1327847.61 0 1438403.802 0 307376.5249 0 1472210.946 1119342.72 1617726.389 2141059.491 0 0 4476641.683 4570249.976 3810682.365 1596709.794 1884872.933 0 1739164.173 1033116.743 0 1122990.576 0 0 1225959.916 823322.9333 0 0 0 326924.3344 0 0 0 0 1919419.828 0 0 594263.0875 2132026.959 2082304.95 2068209.851 2323097.892 1296572.127 1741736.272 2172766.047 2966059.246 1589380.278 1655435.648 0 0 709791.8864 0 0 2058995.062 3143898.634 1862555.642 0 1811879.63 2902631.302 3199180.265 1815184.905 1067874.575 3103381.178 1296342.138 0 1668254.843 1001827.143 0 1788828.976 1116779.195 1321765.581 0 0 0 0 C11145 Methanesulfonic acid;Methanesulfonate M+NH4 Unique NA 114.0218 112.4 4 114.0316_49.7 6050331.025 9740817.742 10975183.54 11176135.63 2896081.058 3003010.996 1029631.205 1326224.739 8597502.14 1853260.466 1972609.177 4064207.975 1480559.527 1642736.1 959431.2293 2129349.365 2635015.927 1650539.393 3677834.809 0 2677825.54 2943216.741 2046509.066 5100425.98 2563394.838 3729643 16137719.25 2089038.391 799962.1562 625613.4507 3695806.589 2958158.39 5740038.46 9338114.033 4275368.762 14578730 0 3201159.928 2085428.01 5667189.009 2696768.775 2372074.322 2857965.339 2294594.562 3517779.641 2669907.624 12774139.63 12899583.11 12774168.72 15885918.84 11692505.88 11423339.35 1674051.703 1522096.256 6504234.944 1114666.769 3802718.554 0 3982880.545 4493793.565 3462398.412 3072326.179 3844083.161 1296142.576 1819704.336 0 1334900.397 4534652.639 14329362.42 309623.279 1587033.752 4736105.278 1677135.12 1643959.479 4470610.604 7895313.989 5797956.998 2448973.595 940664.9814 3226549.652 3416438.527 6201115.752 2006519.269 4317027.219 2734749.747 3361967.5 0 4144791.242 3994342.918 2096802.572 2033788.659 3540032.027 5086897.575 4871368.67 11766299.44 11736600.46 16189887.06 11377717.04 11089565.31 11068020.5 2428539.162 1914771.722 2093924.918 11111619.48 1672054.847 2958013.243 4596776.261 3185673.189 2447492.82 19402239.09 11148935.25 1165614.278 4307310.027 2110894.048 2664456.075 0 1343953.104 1836720.189 4570472.34 3286892.115 2995169.897 1827177.035 3398262.049 1919382.795 4125769.118 5125199.908 2342051.232 6947689.954 7796512.064 1952695.041 2672878.315 749611.1525 3631282.191 3068520.486 13734924.41 2595871.06 2170451.737 1149008.63 1937416.515 1849378.941 2834399.129 2912028.087 10387783.85 10188232 11321895.42 11729434.39 12746675.45 13292827.01 1718759.221 1564001.996 3179420.72 961047.1942 5101560.561 1099972.463 2897692.822 2401121.395 1259939.348 1542318.411 3811092.163 2262607.191 4097132.326 3518693.267 2117918.159 6005198.56 0 8326438.421 812047.6012 2158349.978 2234894.201 3642145.198 0 3285702.265 1450743.928 3829211.711 3974843.433 3730086.849 4589493.659 758210.7091 0 1733231.973 3948108.893 1455872.362 4004094.765 11640228.89 5778267.954 5285397.814 3207143.246 13419572.23 13880830.91 12753998.67 13102970.57 C00251;C00254;C00885;C20396 Chorismate;Chorismic acid;(3R4R)-3-(1-Carboxyethenyl)oxy-4-hydroxycyclohexa-15-diene-1-carboxylate;Prephenate;Prephenic acid;Isochorismate;Isochorismic acid;Methylphosphonate M+2H;M+2H;M+2H;M+NH4 Multiple InChIKey=WTFXTQVDAKGDEY-HTQZYQBOSA-N;InChIKey=FPWMCUPFBRFMLH-UHFFFAOYSA-N;NA;NA 114.0316 49.7 4;4;4;4 114.0364_41.9 0 0 0 0 1784159.535 3723243.819 0 0 4080810.733 0 1584521.546 0 2168062.507 0 0 0 0 0 0 0 0 0 0 0 820280.3506 3519745.086 0 0 0 0 0 0 4187963.757 0 0 0 0 0 0 1017706.122 0 0 0 0 2893693.841 2103741.181 0 0 0 0 0 0 1445835.039 1333681.455 0 0 0 0 0 1567007.287 0 0 970484.3899 0 0 4051031.655 0 0 2374751.864 0 0 997968.5124 1036871.731 1578678.924 0 0 0 811547.6832 0 0 769597.4448 0 0 1589212.834 0 0 0 1055531.373 0 0 0 0 2702454.242 1031425.311 0 0 0 0 0 0 2487899.953 1014926.751 1890847.182 1579955.45 0 0 3820381.43 0 0 7223503.744 0 0 0 0 0 0 832849.7838 0 750117.3735 0 967023.8839 877157.888 3760121.125 2264472.831 1515232.494 0 0 0 0 0 987390.8221 2055212.331 0 0 2363536.038 422898.8583 0 456963.8954 0 0 1297105.463 1736452.011 0 0 0 0 0 0 1437645.35 1750095.265 2825080.028 0 1618745.888 843209.5402 0 0 0 0 0 1247060.142 3096921.909 0 0 0 0 0 685551.9169 1149686.906 2841862.604 0 0 0 0 1521033.858 0 0 0 0 0 0 0 0 0 0 1721255.967 5374318.096 1325122.498 0 0 0 0 - - - - - 114.0364 41.9 4 114.0439_40.3 10006606.59 10872782.79 8635117.337 8981549.252 42308775.62 41034756.41 27402694.82 25921644.63 86537601.63 33894006.72 28005494.32 40031237.56 39819203.1 28041983.06 31405676.36 27561533.55 30796477.36 26060938.55 31862595.43 22487679.37 37256644.21 18825282.1 16182544.46 23622771.87 39726503.35 40029673.33 46892123.41 34586697.21 20553581.19 20679492.15 29496973.72 39211369 36457246.69 25554463.02 9278823.375 36130352.07 49059308.68 30180939.06 23005266.91 34823944.29 17943349.41 30982779.5 22322133.77 24136331.73 36646425.3 37995203.33 5837886.615 5509227.067 7721906.245 8572371.332 5446695.856 4936617.822 34018729.44 32284594.19 30610100.55 22641507.09 25716094.59 26535373.14 9139035.999 42156133.1 29985350.45 28125263.79 32394222.21 25057450.07 22095607.26 27303509.73 33663558.76 28598624.32 72951121.48 37461111.02 14707868.14 40075885.54 26622343.17 25745564.91 41117698.31 45929975.47 28604144.67 23890402.76 40692894.33 46105313.09 31241166.45 25963771.93 27835378 54604994.33 20415843.95 46656017.37 45643221.78 27613089.17 17749724.01 32439112.02 19418416.73 28377081.28 31826504.19 30867160.71 141431.5318 1026321.349 5481803.2 13195535.7 13160834.86 12505092.37 26978897.55 26628604.92 35649256.65 46779248.3 38098527 19117071.2 30802193.96 21792997.37 22238274.92 106979074.9 36692359.86 20180288.16 30859066.72 27262049.89 26608849.89 29343078.14 26527033.45 29530211.49 22475667.72 24154468.29 25381887.61 25279398.4 25603111.68 29637083.3 38283401.65 43945430.58 22295187.6 39917339.98 35318127.91 33358583.86 29497819.26 28501288.21 43901795.89 30670223.21 45931847 24253327.16 26159035.93 23515819.35 20439492.47 24961501.41 30382061.35 31166095.08 12515944.7 12162142.2 12520460.91 10904173.05 12109796 11743283.32 32830253.85 32621892.88 35659251.18 30416555.73 28803651.85 33058720.53 33082139.52 24184055.71 20286136.45 8109060.769 35482086.91 47095618.08 43159223.61 38266003.43 12229827.88 9395464.356 8330676.466 47856838.72 22142178.04 31317696.79 31859254.33 33531139.64 29551255.54 20736555.28 19181805.6 37191169.34 22854594.42 62515771.03 31864042.32 20074101.58 21605720.36 28438023.2 31744658.75 32865153.07 24749196.63 71148780.13 44176621.92 38430641.47 37712540.18 10500959.27 10416772.68 10381011.2 12953816.76 - - - - - 114.0439 40.3 4 114.054_41.3 1100694.405 0 1632099.518 0 6365956.378 8861706.175 4762346.525 9217411.814 20726269.65 12441393.74 14080572.38 10690327.34 23918386.12 5928642.108 7681212.644 10513283.21 18815685.06 8043180.374 8153911.535 6728036.611 7634058.039 14241631.78 7667458.946 10087867.21 20479115.02 6571092.965 14562906.45 9378702.491 8414426.23 0 10005282.64 8244558.503 19275596.43 8210391.874 4611478.801 231064.7381 15179725.13 9590484.781 6204901.982 9074820.964 5733521.308 7984738.12 9143086.571 7158092.298 6919913.111 6679479.851 1537896.799 2133747.047 1413755.838 0 0 0 6242693.76 4875150.879 16435906.95 2842885.267 7690636.456 8189360.82 7220282.913 11480741.6 6117531.911 6528115.086 10931390.41 8173538.446 7297482.921 9371813.6 10394323.69 7938808.673 17467562.61 7295658.883 6912230.673 14799610.38 4349535.536 6101944.585 14619978.43 10948324.07 10789678.96 8615156.665 13169487.52 18659228.48 16321602.77 3955201.173 12811354.7 16614785.02 6810548.045 24156554.72 18264762.63 13175429.73 10087556.34 15603493.81 4768802.817 7335013.022 8925065.433 5634063.368 0 0 0 2013502.015 2276987.485 1867149.227 4965860.998 4186980.708 8463858.059 10493052.69 17466447.44 6332974.116 11358626.16 6403150.514 8236352.687 30430721.91 11650413.9 6248580.793 6039913.831 9082675.732 10125218.21 7256039.231 8410286.161 6184761.338 6234022.923 10938110.72 3752696.217 4375674.699 5900036.437 11088934.53 20897555.26 15617822.39 6447485.525 7904265.248 12445233.77 23817768.41 10690203.07 10985661.82 15320288.84 11040721.07 17791075.07 5497493.441 7506660.992 4553758.738 4027417.985 7405860.693 7084444.671 6526136.886 2211977.124 1802854.05 2174022.746 1999913.233 2630115.68 2597830.639 5208167.182 5129600.398 9830633.972 5650986.767 10589630.47 5706073.124 16215743.37 8925403.871 1658320.679 1341087.942 10859996.53 14947603.99 13732650.72 14521091.84 7398589.171 2586923.122 926493.0318 26237334.34 7175505.441 5546303.377 5643695.353 6361117.004 12217189.79 8025938.474 5909028.673 11484763.7 14265560.54 25071157.13 11412963.4 6099925.116 7285317.537 4738619.036 16138701.71 8033674.152 14067716.41 10298116.57 16702797.03 6304968.467 8491418.306 2698112.715 2648518.464 2661140.251 4582885.814 C03564;C03912;C04322;C07275 1-Pyrroline-2-carboxylate;1-Pyrroline-2-carboxylic acid;delta1-Pyrroline 2-carboxylate;1-Pyrroline 2-carboxylate;(S)-1-Pyrroline-5-carboxylate;L-1-Pyrroline-5-carboxylate;1-Pyrroline-5-carboxylate;delta-1-Pyrroline-5-carboxylate;34-Dihydro-2H-Pyrrole-2-carboxylate;Glutarimide;Piperidine-26-dione;26-Diketopiperidine M+H;M+H;M+H;M+H Multiple InChIKey=RHTAIKJZSXNELN-UHFFFAOYSA-N;NA;InChIKey=DWAKNKKXGALPNW-UHFFFAOYSA-N;NA 114.054 41.3 3;3;3;3 114.055_233.1 1252558.402 1495572.229 791928.3616 1711388.479 1887897.807 1979880.311 2070117.118 1672582.009 1487757.071 1774698.177 822220.8198 808250.0658 1843094.232 1879135.004 1385560.222 2082380.361 1989583.58 1121959.789 871971.9272 1261353.793 1115029.97 1501505.306 1359874.914 884010.7847 1319877.751 1538593.641 1041092.903 1880654.02 1995079.084 2122508.738 1643742.673 1400657.353 2162074.356 0 1162487.552 1534544.367 1705079.56 1757735.044 776547.5543 1946625.047 1609150.858 2379843.032 1717119.422 1615525.815 1488604.94 1809929.985 1907913.328 1379695.767 1961055.196 2244428.804 1369786.439 2058028.49 992185.9511 1999797.867 2721230.999 1399408.064 2111858.718 2396513.696 2029643.544 2526389.823 1277795.818 1508248.716 1537030.931 1702644.299 1943274.621 1948729.378 584675.4575 1443866.704 1704116.327 1152713.589 1614540.385 1227200.537 1614132.133 1400774.028 1383728.814 1389266.414 953272.4423 1910960.919 682679.3969 1758789.104 892683.9383 1115470.429 1031909.06 1778232.993 1660223.78 1146657.594 1276883.92 1704644.764 1205660.475 1103845.454 1589340.806 1657058.809 1198148.77 1183683.606 1853460.819 1682670.091 996859.3503 1175722.534 1132010.621 538036.86 1406545.643 1317170.93 1348091.305 1382276.041 1491613.021 1135178.567 1207272.289 1231239.253 1400572.841 2618666.735 1004249.817 1899058.672 1838081.455 1599649.537 1075772.697 1294911.137 1676742.722 1824400.368 2014586.92 1829461.811 1067821.077 1608660.965 1026668.008 1377037.453 1787933.792 1433014.059 1353049.828 1648238.097 2100486.458 1119632.294 2130556.691 1874838.426 1069180.08 1505204.58 1558491.876 1036865.885 1323102.028 1203323.07 1764996.602 1345692.389 1582186.427 1710487.466 1339112.78 2448103.463 2627150.555 2251819.859 2103865.057 1488920.911 1624217.855 787750.4588 1174597.856 1316341.995 2021926.546 1475329.558 1603594.485 2341428.791 1817412.868 1246512.882 1564447.821 1092970.128 1339109.071 1196627.017 929804.614 1093297.75 1319469.334 1295148.348 1877194.002 1362414.275 1567947.563 1721045.96 1428909.37 1570293.354 2208782.297 1596578.926 1234330.765 1081320.014 850320.9751 1730304.737 1697346.155 1344678.652 1462590.176 1208752.872 1105231.472 1685330.145 1129050.308 1663407.003 1700252.273 1850979.618 836506.1038 1626120.055 2168895.42 C03564;C03912;C04322;C07275 1-Pyrroline-2-carboxylate;1-Pyrroline-2-carboxylic acid;delta1-Pyrroline 2-carboxylate;1-Pyrroline 2-carboxylate;(S)-1-Pyrroline-5-carboxylate;L-1-Pyrroline-5-carboxylate;1-Pyrroline-5-carboxylate;delta-1-Pyrroline-5-carboxylate;34-Dihydro-2H-Pyrrole-2-carboxylate;Glutarimide;Piperidine-26-dione;26-Diketopiperidine M+H;M+H;M+H;M+H Multiple InChIKey=RHTAIKJZSXNELN-UHFFFAOYSA-N;NA;InChIKey=DWAKNKKXGALPNW-UHFFFAOYSA-N;NA 114.055 233.1 3;3;3;3 114.0585_40.3 5803727.094 7998459.915 9022530.292 6612457.906 28564116.53 24143158.52 16345500.68 18212259.48 48533224.18 23678342.92 20384256.95 26404469.68 27814867.07 19141992.13 22424262.53 21199138.28 19870255.32 18514899.15 19292678.27 13894130.95 24615889.1 14759324.4 10039750.53 13457498.95 26314165.91 25777217.38 30279152.15 23468496.69 13577357.03 16031763.12 19166961.64 28368686 23622414.21 19542290.7 8193983.638 27567446.71 34439514.07 20113444.45 14369895.65 22875949.36 12259768.11 18970993.79 14985236.2 13385683.53 21486743.4 27504377.42 6140481.056 6619374.551 7967406.028 7628864.094 5656550.474 6647999.549 17060813.95 18192230.91 20915057.49 14021216.25 15010174.96 18483901.61 7251138.731 23509904.4 14844874.45 14470457.77 21401911.96 16580266.25 14659965.75 16480944.83 21887894.59 16658482.69 46018032.87 24029444.98 13692683.07 26127079.42 16332136.83 18594348.83 28799276.59 35361820.27 20405604.65 18322960.66 26924159.27 31265253.51 24069100.12 19629956.59 19611424.52 38243434.02 14472731.78 27375923.57 28865736.62 22821064.11 15349117.01 24380451.76 18533491.45 19783708.75 22446208.3 22169653.57 4522027.242 4562609.63 5347167.531 9956987.653 9177317.629 8655759.335 15548897.35 14829147.61 25020208.91 32264873.94 24274856.1 13156949.54 18050907.55 15291014.35 15732975.09 65507416.29 23795405.41 13244440.02 18550240.81 17842579.97 18719588.94 18608661.76 17848027.16 21696162.62 14486174.03 13734262.62 18736129.24 16418025.99 16259994.17 21275547.02 24407832.98 27774678.61 16034798.05 26227062.45 24479135.57 22919087.67 19228180.44 20404370.4 32586209.42 19430383.72 31451014.42 16151010.94 18082938.98 16568924.37 15327584.09 17741133.22 20967593.2 17741611.34 9233252.782 9052877.789 9747352.939 8594989.484 8632556.268 7887970.626 18476598.85 21172043.4 22210370.52 15951611.71 19506990.73 23275094.02 22024603.67 15820997.83 13237603.82 5576810.305 21271314.92 32509930.87 27765627.8 22824455.88 9369676.514 7913981.438 10234592.8 33664820.11 14326544.66 22341605.3 22740567.08 22625447.07 20366876.75 14634024 15014493.29 28239436.93 16720554.34 32841272.93 22146969.22 14626052.93 17117435.61 17947013.41 21307222.59 21761784.39 17007870.27 46111285.39 32760794.78 25832408.41 22312406.96 8460918.948 8025392.772 7952501.347 10776964.19 - - - - - 114.0585 40.3 4 114.0606_93.7 0 0 0 0 0 0 0 0 0 0 0 2342108.987 1657623.265 0 868360.3528 0 1308823.847 0 0 0 0 0 0 0 0 0 0 0 2106880.948 0 0 0 0 439601.0491 0 3906298.339 0 0 0 0 330272.0166 368949.3222 1133611.955 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1376110.144 0 567360.9426 0 0 0 0 0 0 1478965.253 0 0 0 0 718491.3174 390072.4911 0 0 0 0 0 0 0 0 1176880.241 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1168910.264 0 1456060.084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 899839.7055 623682.8373 0 0 0 0 0 1015877.01 0 0 0 0 0 0 0 0 0 0 - - - - - 114.0606 93.7 4 114.0662_43.7 2476594677 2757563560 2279527817 2233413257 7786245038 7554306775 5088542570 4954920220 16436570965 6600566185 5676371140 8045961694 8075860288 5574692105 6350189862 5656212244 6191992037 5236839530 6343991848 4603857071 7081982358 3902967129 3262113664 4763653942 7804139021 7773711804 9664623583 7023647614 4419903054 5265750208 6060203999 7730400614 7147534625 5393228494 1963468377 7744523371 9839331044 6272820316 4413009369 7120097786 3711898459 6498827148 4671884112 4998561202 7318214333 7678851329 1889838360 1916452881 2419728251 2344120264 1823741338 1796409948 5748991901 5573406374 5648772341 4215725061 4540668874 4978476631 2171780610 7212932261 5506991365 5074949505 6232129825 4811501823 4244601631 4994321815 6060795551 5137811281 14806471665 7628746313 3858350863 8315362926 5311629103 5381211064 8195831261 9237802892 6390203839 5333727075 8285708442 9306126991 6736941727 6022483214 6169752794 11014659982 4908077355 9855044371 9137463227 6276260284 4307888794 7105219511 4862467190 6554020901 6733400552 6602685835 1366785071 1372147908 1754563474 2865929773 2832199333 2835915769 5079468871 4977705327 6838731160 9042846257 7568173957 3917410299 6224614033 4547983173 4582494710 19925792508 7384197342 4190476412 6335523519 5395338727 5586519064 5893852923 5410762763 5959639305 4671148696 5105340683 4976784304 5077239542 5283189458 6148763676 7690210621 8610277300 4622887865 7932462395 7205301527 6945946360 6056575530 5911617062 8988739343 6395092914 9066406427 4973233921 5362910410 4913523552 4361438460 5166480691 5859997910 6046612703 2806849726 2754694824 2873965192 2396909038 2609832469 2565502716 5836007239 6004748176 6929226764 6064233028 5701722711 6478051683 6457975580 4794076495 4860458034 2517709325 6879408446 9008775194 8249921870 7661897111 3212084760 2932545106 2274158047 9503247189 4825852323 5917116886 5796610051 6720834145 6383790871 4561509264 4025298963 7720265858 5034369526 12683039694 6481363431 4312593166 4413336695 5710356740 6466847018 6635817663 5016542860 13829791295 9022618589 7404335869 7495415841 2572824660 2630096050 2436479530 3285042314 C00791;C00791 3-(N-Nitrosomethylamino)propionitrile;3-(Methylnitrosamino)propionitrile;Creatinine;1-Methylglycocyamidine M+H;M+H Multiple InChIKey=DDRJAANPRJIHGJ-UHFFFAOYSA-N;InChIKey=DDRJAANPRJIHGJ-UHFFFAOYSA-N 114.0662 43.7 1;1 114.0692_11 0 0 0 0 0 0 0 0 0 0 4278177.397 0 5193383.476 0 0 48692.42643 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12896906.48 0 7633222.904 0 4132144.274 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12922219.1 0 0 0 0 0 0 0 0 0 7803943.18 0 5776678.419 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6654033.111 0 3184656.973 0 0 15216921.49 0 0 0 0 0 0 0 0 0 0 0 10894727.98 0 0 9882223.019 0 0 71335.02283 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8666759.799 11064535.61 0 0 28314.71232 0 0 13637.94887 314699.5162 0 0 254134.2517 242220.5299 2225440.37 0 0 4446935.978 5944729.777 0 0 0 0 3024689.959 0 0 0 0 0 0 0 0 0 300546.8322 0 283712.6883 295996.8837 269402.9413 240119.2568 0 0 3563566.249 2504764.467 0 0 0 2790941.365 0 293733.2233 261816.588 241299.3003 0 7498883.484 0 0 C11801 4-Methylburimamide M+2H Unique NA 114.0692 11 4 114.0817_38.6 5947919.633 0 0 0 4373103.177 3350025.068 808197.2699 1488840.833 6723691.553 2195190.907 1219883.636 0 8464472.222 0 1752110.446 2074166.019 2138096.609 2351838.37 0 2064797.202 2624982.448 0 913461.9046 7538915.568 3104900.887 3572678.579 2732901.86 2397672.642 1950305.593 0 0 3497379.936 0 1233569.773 0 1653002.808 3680280.889 2495764.424 0 2232673.961 1034440.629 2379890.877 854835.9058 1797547.233 2815685.627 2104772.121 0 0 0 0 0 0 1705763.685 1609023.374 1803548.477 0 2068256.861 2708878.219 0 7286632.409 1447905.094 0 1285397.008 0 1189591.736 1072059.67 0 6733217.487 7366639.244 4839061.427 0 2868004.922 2677048.55 2825184.176 2951341.974 9425928.888 0 681435.2468 2339052.815 3374821.224 1186363.23 1838453.929 2925029.485 2729804.301 1595900.673 3222598.106 5091687.107 1691968.417 0 2311147.559 0 3184417.621 2965701.914 2457884.259 0 0 0 0 0 0 2537715.263 2311041.888 5071680.752 3434130.718 1985920.183 0 0 0 2485559.737 12677445.14 3842969.266 0 0 0 950731.8766 1962204.662 2945785.762 1366354.221 3287628.074 0 1639728.523 2240743.094 0 2427928.353 2528689.811 2535068.415 0 0 1833281.207 2246705.145 2193624.33 8446820.593 3278464.443 0 3754543.515 0 1597296.125 2112100.762 0 0 2761574.106 2172624.38 0 0 36630.39184 0 0 0 3373619.364 2187387.816 720106.3019 0 3625053.283 0 3094951.968 0 0 0 0 4243994.386 2534226.126 4531128.007 0 0 0 4399100.573 0 1042781.235 3395471.812 0 0 0 0 2128456.756 0 7873330.223 0 0 0 0 0 0 1445917.439 6099054.862 5475835.989 3085369.956 3436500.493 0 0 0 0 - - - - - 114.0817 38.6 4 114.0884_40.3 10523869.35 10941821.77 8584649.472 8859251.774 40648887.86 39845211.13 26513729.29 25887406.44 84922357.25 33431691.4 27695583.65 39633076.44 39877652.54 27309999.6 31364530.24 27559801.13 30901898.58 26459330.96 31104203.08 22540453.22 36186968.84 18640882.98 16086451.6 23347692.21 38718645.32 38571702.42 47209176.63 34350664.86 20590560.25 20701037.22 28077387.68 37014852.05 35714838.93 25590192.92 8439739.75 34844929.66 47741783.83 30407844.33 22092021.94 35095645.76 17659482.38 30965638.09 22293357.34 23853572.8 36108345.85 37353856.73 5474020.626 5432685.208 7849838.248 8602820.369 5598065.501 5417061.11 34123692.21 32511305.63 31357415.49 22598042.13 25489733.54 26781396.52 9698660.643 43264566.23 30053356.78 27442771.76 33352181.47 25558934.96 22174727.68 27790866.68 33949450.66 28103773.65 70362554.15 36548616.58 15136193.6 39252558.56 22486319.27 26147110.72 38659989.64 44957135.7 27916215.6 21855055.38 38120264.42 43813988.18 31563809.71 26505151.1 27424651.64 52294628.27 20583241.31 46749432.83 44948928.91 28476638.78 16937519.89 32558615.34 15534000.53 26856511.23 30085767.58 30882988.58 635942.0356 348168.7318 5936081.428 13036256.44 12588074.22 12611609.36 26472340.25 26096261.35 34878455.41 45838053.39 38041462.17 18879799.91 30477370.21 21563478.55 22041897.83 105102154.1 36327149.48 20247137.08 30794659.33 26276576.39 26614580.18 28414380.97 26258427.87 28566359.95 22025680.75 24106532.55 25082442.72 25086976.53 25281079.69 29551978 37440588.5 43407844.68 22036110.05 38694318.39 34320607.52 33535721.14 28959836.48 28207471.94 43229909.82 30093436.84 44186871.79 23943875.01 25922905.46 23295125.12 20327195.33 24639255.86 30213233.55 30902840.87 12383857.18 12240311.83 12730368.74 10523338.86 11544293.02 11671227.53 32422812.03 31972120.64 34600233.14 29401683.52 28183936.43 32502109.4 32061006.57 23950380.02 20086662.9 8858347.422 34580523.64 46263631.72 41828278.57 37802470.06 11987780.58 10099456.34 6830939.12 47712340.52 21858949.52 30777252.21 30193289.99 32552739.06 29150394.85 20065689.84 17884930.57 36816429.99 22095286.07 60972276.42 30684618.37 19370916.83 31201663.67 27809684.59 31345056.84 31997021.88 24407886.46 70017351.9 44925216.67 38070398.69 37357584.65 9839033.219 10142329.24 9574571.807 12312073.46 - - - - - 114.0884 40.3 4 114.0913_31.9 31615156.88 34271555.47 17074013.6 18220370.11 56426045.68 51075308.68 68260351.71 88511885.46 110540812.3 109681600.9 94885840.11 149717252.8 127091962.1 100442386.3 114356550 104684385 113113344.7 106562427.6 108367761.5 96849474.52 167053904.2 327743996.9 105664939.1 173535335 64288240.65 70221092.6 287440080.5 205339456.3 140595058.8 41023118.26 173819175.7 168084177.6 138025055.1 375100651.6 109171065.1 203116712.1 170169267.6 152334980.6 145770969.6 163997697.2 182067848 220040134.3 178630534.6 185827118.5 63664865.83 79327717.98 43899537.36 42782977.16 72148329.05 17587803.33 13708863.15 12370305.71 41625874.94 43511466.8 92437424.78 97955423.22 62966644.14 177418709.2 82357412.47 130373645.4 105637814.7 107450544.8 94851247.83 139389443.9 145246941.4 124944720.2 155262774.9 144440544 304809865.9 153115432 154202766.7 140081774.8 74819969.93 85670910.43 178118814.2 193481929.6 137444814.6 184108481.6 183439202.8 207082014.4 149518298.2 142586560.4 168130011.1 180944431.6 142114470.2 179077469.9 168755224.2 204584401.9 188694016.1 172983134.9 175532359.2 443912080.9 92371832.95 93615710.96 27244637.83 24124518.55 31440121.29 53539909.32 19673818.92 22506192.89 46265081.33 45222016.97 152046781 270952241.7 174494515.1 154878629.2 175203287.6 190045103.5 147823535.7 489291474.1 163865524.4 150002274.8 129807931.2 126922476.4 136850647.2 141147081.3 153203458.5 273244191.7 132313535.1 133152193.2 53181034.31 52707579.48 133088381.2 120672685.4 115385162.3 171231029.2 126403850.2 124377691.6 127279101.2 108049242 131054513.5 159551761.5 147587926.2 138851856.2 169504871 166074994.7 218157410.1 141156475 155820684 145168149.6 79097845.71 77228004.45 24965286.53 22632399 63457902.21 40512320.96 23616883.06 23862488.62 47899798.56 52651006.81 90905811.25 138286509.7 85014121.67 116739159.6 172285196.5 116059999.4 35832584.12 44608101.86 147686241.4 119322760.9 125195187.9 155066591 51196782.69 64006018.64 88686231.83 155105280.9 133373139.6 70755622.06 69539227.07 138724608.7 153219232.6 130320791.7 145103218.4 130861341.1 187893721.3 207860568.4 151051085.4 200744546.7 125887541.7 217650485.3 328890729.9 220521221.1 185120999.2 378198781.2 166178690.6 86391060.71 103928339.9 45473850.2 45990671.31 78149231.28 136585538.9 C06593 epsilon-Caprolactam M+H Unique NA 114.0913 31.9 3 114.0914_218 45282911.86 61111491.9 0 17785250.79 35939532.64 0 60216203.48 48149094.46 0 0 0 0 0 18962206.47 42355728.8 156998232.2 22854674.16 0 19945964.38 0 0 0 41071919.26 0 0 0 0 0 0 84551823.73 0 0 0 0 0 33351571.49 0 62119960.61 0 0 0 82904396.49 80586978.62 24369520.12 19874446.89 0 118347472.1 68835012.2 97480222.85 36875506.97 0 0 0 0 0 0 3262477.983 62757403.35 45227086.27 0 0 0 0 75052945.3 0 0 44890562.67 26162480.26 25592930.57 39063235.28 44370482.63 0 45039195.1 0 0 57317140.25 0 117412461.3 145833936.4 87278367.63 13017319.62 135324155.1 200681609.4 63221963.81 64989107.12 0 81237919.91 82904227.4 47434521.89 30015723.2 25643365.42 42019333.17 22621935.34 55719777.86 57359981.44 76337903.51 106726261.4 60578719.48 0 90696183.11 0 0 36073676.75 45385713.55 51281993.16 53987936.57 26679391.94 68388991.39 58343760.43 113760722.7 0 132760163.3 0 140499042.6 126715181.6 95256779.79 103327942.6 30733777.54 42886734.37 59888792.6 43542673.33 59480828.89 72414268.72 55328409.73 78639284.53 39474801.98 56833524.02 80269482.94 166823589 0 112580958.7 72906000.17 50984812.26 62118303.1 65518443.05 33721072.72 61183076.39 83321260.52 27546883.84 38410360.29 71336311.41 0 150445930.3 159337411.2 71579794.58 29493320.97 84250091.39 75243810.38 56319715.86 20379566.53 32322366.41 43697504.6 81010383.09 64627876.03 46870621.5 51383059.83 132917509 20491565.55 40138560.84 61546870.78 62308512.79 61184324.31 7578098.337 37012716.93 0 62847071.78 44619039.45 17950276.62 100117815.7 88374083.3 34559810.27 102122892.4 9821830.06 50782536.95 70553021.6 90172752.43 55326446.03 35120155.79 59938544.13 49195431.88 68550357.59 68589384.32 172579330.7 38747041.56 58292977.45 61103580.68 51097720.74 73882174.28 61685916.88 84098452.5 56234256.87 C06593 epsilon-Caprolactam M+H Unique NA 114.0914 218 3 114.1026_92.3 355732.2178 486489.0497 550582.2845 596641.5033 0 554319.8702 214793.0586 0 68630.11063 0 175910.9267 0 452935.0772 0 0 0 0 0 0 0 0 0 0 0 317903.675 0 269430.856 0 0 0 0 0 0 0 0 0 0 0 0 0 420022.1514 0 0 0 785042.917 783817.6411 658340.4888 650827.0274 605042.2193 716626.9104 1014687.284 1340051.904 0 0 0 0 0 0 0 0 0 0 1134185.579 0 0 0 0 0 0 0 0 0 100108.1875 60214.02147 0 0 120990.9622 0 0 0 308170.7823 0 0 0 0 0 0 0 89990.16795 0 0 0 443893.1299 403680.1506 649308.3938 790078.7868 831137.8864 981912.4275 654216.4185 820507.372 54331.53673 0 0 0 0 0 315643.8777 0 454250.7623 0 0 0 842828.9191 0 0 0 0 0 72924.701 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58877.39195 0 0 741657.3517 540299.2932 1012554.546 843039.6328 786720.6647 515662.6054 600751.4906 499292.5659 41620.60798 0 134280.979 0 0 0 0 0 0 0 0 0 254530.5857 0 0 0 0 0 0 0 0 0 0 0 0 333397.8612 0 0 0 0 275902.2715 187393.5309 0 0 0 0 216090.5786 616716.5672 405725.1729 432397.5754 397889.1249 0 1284351.781 C00218;C00436;C17146 Methylamine;Methanamine;N-Carbamoylputrescine;4-Guanidino-1-butanol M+2ACN+H;M+H-H2O;M+H-H2O Multiple InChIKey=BAVYZALUXZFZLV-UHFFFAOYSA-N;InChIKey=YANFYYGANIYHGI-UHFFFAOYSA-N;NA 114.1026 92.3 4;4;4 114.1108_20.2 0 0 0 327517.8328 0 0 326472.0312 0 0 0 308405.0704 0 313740.0623 0 0 0 0 0 0 2019011.344 0 0 0 0 0 0 0 0 0 0 0 0 0 696025.643 5948845.33 0 0 0 0 1524731.375 0 0 0 0 348699.0034 345858.8526 312226.6713 0 315602.4505 0 0 0 0 0 0 0 0 0 2880749.162 0 0 0 0 0 0 0 0 0 3728858.24 2069005.321 867331.9627 1822192.598 1651808.867 1597817.108 2355149.48 2661926.197 1357440.65 1385518.781 2166388.972 2605482.389 1746671.881 1622457.095 1483099.757 2787647.297 1041845.793 3854431.874 2653148.153 1659915.532 801487.2736 1538918.615 870233.5313 1609611.738 1643615.939 1498043.666 0 0 0 529923.6811 533177.7222 503442.1198 2649940.799 568680.5281 0 562770.3022 0 0 523250.9177 0 530765.7585 0 0 597230.8738 0 0 0 0 688817.53 0 602766.1792 0 548002.3926 546141.6069 522777.0391 552403.9743 530005.0881 0 0 0 0 0 0 557485.5661 0 0 3121559.799 526247.6677 0 542320.3305 0 0 520500.6293 649238.7707 717654.2942 762618.9882 577888.1126 673505.1462 606831.0689 579099.5188 4903028.224 1706531.132 616816.9396 0 609667.7962 615447.6625 628984.9347 0 0 0 0 0 579169.8877 0 0 0 0 0 582950.2457 1555544.739 580410.7843 0 0 0 0 604388.4077 0 0 0 556308.5564 744602.5136 553295.3917 0 589218.5756 0 0 0 711627.6177 578173.0513 599052.0375 551635.3707 0 627505.1269 - - - - - 114.1108 20.2 4 114.1277_107.5 581305.1713 75572.55207 463545.4566 339202.6379 0 345329.5694 288671.1512 162966.4099 705741.6042 151061.1992 250573.5879 471670.5436 732713.98 0 0 0 197398.681 0 133058.4458 145247.3665 133557.7696 0 294414.0205 244901.682 379561.4228 0 487151.8764 363153.4092 0 212262.9913 0 0 0 223333.4151 222242.7302 821748.1661 0 0 0 336101.4684 202716.7738 177399.7792 288822.5396 265515.1693 0 0 0 0 107187.7937 712153.2492 0 359412.7454 147706.6541 0 236502.6784 257312.5697 271147.4563 204845.8873 316070.0247 400153.1728 120883.7156 0 519732.4865 404131.7352 791394.9566 246397.16 493968.4166 0 436453.2461 299008.0168 123406.6588 279676.9427 100773.6662 138120.2504 777607.9836 174587.4792 175664.5594 213185.8873 113472.7189 148745.3601 289489.039 434672.4215 0 213018.0813 0 591948.2404 159507.056 226535.3507 84705.05227 324726.9915 134902.0181 126288.8456 108190.0829 166246.612 0 0 450703.0948 110406.4928 131774.1918 77844.39783 262485.3365 0 0 272236.884 381112.2974 360761.5524 227685.9801 0 370182.5805 1078511.421 0 253638.626 286798.5529 0 309582.0116 186988.0644 337163.176 187898.3568 108978.8818 167255.6561 266938.6021 174569.5989 123143.4383 140146.8505 344096.1844 0 127837.6803 0 223373.4251 0 221635.6112 900231.8066 411114.1361 261334.0677 197001.281 239422.3377 0 100859.0509 86458.59718 0 212402.8871 0 52622.01761 63326.37177 188118.2642 242667.3026 132330.8938 188596.153 0 250599.1696 117381.9271 0 181813.9184 184129.1368 0 125422.9723 156586.2366 136927.0649 554909.0961 0 440763.3768 0 0 0 580877.9974 236208.4412 116585.3554 364213.0087 408477.2545 480067.8473 0 0 0 114597.2558 0 297177.3852 0 177938.2963 182663.3451 289910.8539 0 232593.0714 0 237388.4548 326210.6318 0 0 123558.0625 106097.9946 114011.1333 293490.8483 - - - - - 114.1277 107.5 4 114.1277_32.5 2650293.315 2560752.226 2415692.346 2408476.382 0 1099671.531 1279221.868 1925938.603 2005659.04 2140754.192 1422220.392 2257631.173 2072268.995 0 0 0 1918400.302 0 1958660.564 1154883.856 3230469.692 0 2260289.062 1350349.605 2005730.206 0 1649622.143 1007356.909 0 6167574.597 0 0 0 1451672.931 5217365.109 4507618.842 0 0 0 3880206.772 1492235.995 3021660.952 1255508.087 2780159.031 0 0 2482295.498 2234674.746 2740635.714 5280048.803 2619053.415 3342733.13 3639942.631 0 3411924.888 1091310.608 3340609.392 3448670.971 5223915.846 1507563.564 1911895.164 0 3271194.276 756238.5388 696783.5125 609608.0599 1436348.886 0 1776863.856 1459236.974 1609046.788 3282934.346 473175.2563 970010.1643 3036411.229 0 2485495.965 1999215.34 1758156.236 0 1360581.832 0 0 0 0 0 0 2627314.912 1937972.072 0 2049358.168 0 0 1612292.518 2382966.936 2263207.816 2655120.856 2938218.96 2346265.285 2371124.041 2031833.735 0 0 0 3001225.202 1098489.347 3009075.762 0 3818193.451 3710226.513 0 2195300.027 2115421.331 0 3782693.041 2069156.2 0 1710469.783 4643019.83 3172505.082 0 1592363.316 3540408.82 4259388.387 2021629.24 0 1316403.029 0 5570422.688 0 1740319.692 1624056.935 2994328.893 1638289.354 1796913.265 1622523.268 0 1544366.273 2314037.321 1885589.905 1676879.987 0 1974045.236 1896216.77 1879321.253 2373425.723 2757945.533 2496506.749 0 2012961.887 1942704.097 0 2164471.525 1187674.252 0 1946565.612 3757472.507 6464916.426 2935952.28 0 2619934.379 0 0 0 3438039.601 1449902.503 419364.2893 2116654.158 2091308.528 2843328.623 2201652.704 2727326.625 0 243500.6192 0 3365015.279 0 2403690.24 930240.2959 1059923.853 0 1802469.843 0 3698149.296 1584080.308 0 798652.0758 2443237.502 2398004.75 2432260.509 3280335.668 - - - - - 114.1277 32.5 4 114.1359_25.4 0 2195501.521 8691925.969 9919712.897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9503095.115 9409793.866 3010416.31 2511077.808 10586790.99 10424136.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9283123.026 9323199.916 2289671.085 2406359.939 10323032.87 9386632.31 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9156348.35 9305860.131 2450415.807 2973245.379 9949684.79 9110060.745 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8954553.713 9200134.79 3294833.61 0 - - - - - 114.1359 25.4 4 114.2172_185.1 236338.0418 1190795.035 998365.9364 1249352.201 1317241.81 997498.4397 420883.7103 1071347.342 624317.1156 1061325.227 961382.1261 963225.9026 769211.9682 824128.8664 620684.8972 956981.8876 637943.7824 532579.0155 917826.0655 947280.4614 806197.6649 1280566.742 627742.7093 969834.3719 1574756.56 1282196.349 604549.306 1194700.909 698612.8458 1206710.546 855123.7042 1234081.591 1148336.991 981874.1911 771877.2131 1126387.863 288437.902 805884.2695 311327.8449 936226.8571 321336.2527 897384.1789 897212.8929 0 535269.7899 1188297.178 244107.0302 0 378029.2682 1265920.992 958373.1293 1134259.235 483936.9611 959910.8865 864542.2821 1310095.556 596975.7819 713930.5798 1168850.637 899450.6072 1150044.511 993269.0898 1004737.518 856143.8371 1043231.557 209509.1223 484719.8311 815432.9678 272544.4778 598593.5832 569356.9987 469425.8824 1129414.616 627215.1949 663699.9977 819663.2643 402563.379 701131.3379 443708.3085 868218.4525 445094.1121 516869.5642 1120601.959 837011.0268 690766.9324 916007.0397 775175.0307 1055667.672 483107.236 935657.208 770752.1078 407514.3976 810381.406 667186.4701 587117.0207 544523.8142 423883.0844 547261.7483 375706.6383 420305.0656 817722.8831 887300.7993 396798.9603 534603.4783 528354.2326 1192086.329 1923548.587 505329.4067 605727.4754 1420901.247 1228001.512 494062.4928 991266.4779 402596.8608 1264841.156 1193498.29 624912.1738 1155661.877 413604.4746 698029.3207 546458.968 411171.2535 515786.1539 440068.621 444138.8918 831120.1774 863367.0629 864843.5565 804348.9141 571261.1844 1108668.715 1012797.316 473582.0721 1040972.765 773678.0438 350956.9039 386715.4184 671043.0755 679852.6654 497520.8624 697996.2764 850281.9393 687543.028 490581.5755 548400.0246 882977.3854 498164.617 724955.233 924297.9404 913325.9429 782572.5519 272374.666 809338.1656 1047852.685 785517.7317 623740.1423 1498222.064 867278.9731 1126404.121 581456.2873 984741.1782 438489.6646 930070.5747 488361.1709 976263.9333 892621.6463 790088.5442 459202.1508 251757.8956 565593.0596 564444.9821 543497.0453 523916.7694 588549.4923 1864768.985 886863.8557 701902.5727 344252.6129 615150.2906 1037622.869 429638.7698 1050986.226 504445.0056 953347.4249 805319.6382 757550.8081 740706.3657 517339.5084 388513.7411 647914.264 452117.6472 - - - - - 114.2172 185.1 4 114.3926_40.7 1023554.719 3511145.45 844823.1649 7748198.325 2135040.89 2525078.834 1819062.482 1579775.186 5020262.384 1857519.993 1606424.581 2454412.227 2220684.003 1589927.875 1730463.252 1937383.268 1643066.28 1379559.58 2184662.773 1760369.722 1931892.438 3273173.94 1198713.459 1514882.441 2303110.61 2452191.995 2758720.262 1961359.579 1398642.887 7651666.166 1664745.311 2186605.32 2486731.392 1736078.302 5041718.447 1922573.122 3048418.16 1908838.184 1464523.415 2267124.916 1047787.331 2740879.467 1297366.947 1457546.979 2222746.681 2586466.064 0 3015116.715 0 0 0 0 1916788.442 1705027.619 2547521.224 1241497.482 1623773.997 1502563.267 10661349.14 2008152.609 1497483.262 1750048.627 2141623.913 2221019.315 1102002.109 1506293.896 1851550.947 1510791.817 4710006.283 2329169.202 1583911.602 2331337.253 1712805.61 1718925.544 2649112.122 3240517.428 1689650.711 1691005.839 2698413.249 2515863.222 1756629.09 1565066.348 1590350.954 3205572.454 1421839.962 2952736.369 2785662.565 2941883.074 1952458.146 2447660.473 1303335.27 1873562.768 2103475.943 2146769.872 0 0 0 0 0 0 1374169.557 1267772.165 2446359.521 3183906.147 2416315.367 2802368.676 2016266.8 3413855.373 1618533.799 9098190.833 2433898.895 1265233.848 4844329.016 3211507.874 2628103.854 1711070.255 1681833.154 2278111.961 1446887.14 1834103.829 1774897.944 1437768.899 1273442.429 1244219.134 2586075.171 3050060.005 803040.3506 2256006.252 2098112.325 1948148.261 1925270.945 1707623.77 3313947.984 1673315.258 2641537.943 1355530.108 1614716.435 1145894.508 759259.8823 2822089.793 1960633.513 2240740.156 0 3179029.876 0 0 3697764.38 3334801.227 1518025.236 1601468.747 1854663.671 2238948.153 2288078.455 1564259.682 1614119.669 1384807.55 3745476.788 0 1497393.833 1854074.145 2052264.962 2408547.108 0 0 0 2286427.726 5410617.344 1603141.502 1539103.718 1652331.3 1794816.927 1761248.564 3045629.207 1493792.033 4234021.537 3228356.482 4068718.313 2154776.674 0 1637684.113 1539934.946 1589726.57 1781847.072 3190756.688 2211815.089 1736431.555 1743408.613 0 3937316.4 0 0 - - - - - 114.3926 40.7 4 114.4974_286.8 1156822.481 2122587.464 869586.2368 1174090.497 922749.089 1103338.419 1006601.649 913006.8446 723483.0285 1212334.129 916348.9586 1003445.606 1024315.007 812981.9644 1311977.141 854921.1696 1016517.423 1316062.26 838859.929 983681.1149 806678.3248 647460.5568 1334906.122 1060901.659 921858.9165 1137734.193 938215.2602 884274.083 1222172.865 1434001.414 1210508.482 755112.05 852338.9527 1221106.859 1345676.748 1096821.579 1087435.352 681112.558 1015367.212 1073567.038 909070.4291 781735.5788 978034.739 1184096.107 509398.3345 1127734.469 955950.6291 1080253.313 1506170.908 592946.3338 976334.2574 1255885.998 1263888.226 787321.5997 936439.8293 1086673.793 1270342.253 1114037.406 803738.3779 975552.3406 1424233.613 1257015.973 1653875.722 1136336.796 902547.1594 980268.504 1252486.692 765557.1499 1255940.534 1138967.038 1199149.618 835127.9415 1101235.299 1220490.978 837642.8582 1204265.597 527174.3168 976394.6988 1347813.842 961527.8595 920404.8043 722670.1795 931659.4036 1061124.81 910479.9151 839828.4736 1169807.418 1179679.508 1045903.312 979304.5685 892559.3973 1099109.43 1073864.391 926848.4097 1128944.539 855742.9632 1197944.611 1321406.887 1307923.593 1177020.471 1005879.448 828822.143 824883.5441 1254445.117 1067835.931 1046637.12 859525.3296 492966.5679 1033327.083 1228961.991 1230974.405 889175.0028 1118754.677 1119451.297 923781.6579 1249982.755 1186344.403 842989.6815 1181797.01 1070597.661 996966.302 690624.669 1064684.972 1065824.316 1108539.71 829599.0043 1165797.899 1318798.852 1330043.38 1416737.267 1082285.711 1148054.643 778694.2307 1019171.92 1250735.265 1162072.877 654728.1687 1102097.27 1136289.546 837954.8539 963535.7175 1043670.196 746506.784 1191189.207 1033739.067 653026.4349 1090245.515 764594.8362 858991.6851 926668.4086 1078510.956 1446619.71 835500.7644 1166481.893 1367962.869 976282.9774 945309.7634 741762.5087 1008529.773 646567.6143 811989.2754 976884.8024 1678553.525 1296372.431 1394941.33 1089691.82 1101366.32 916457.5403 1193649.994 1473528.24 1077824.39 697494.0218 1054510.356 782772.5842 932838.4519 1223697.228 832905.0598 1098591.672 1400713.174 1085528.408 834215.6643 1298919.595 766701.8408 978148.5115 627214.6005 1323025.093 1000245.732 1005956.282 846030.0281 1116645.6 1317221.163 - - - - - 114.4974 286.8 4 114.5188_285.4 1183545.392 0 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1592300.557 3253061.335 599986.3377 177835.2533 1612497.715 1337736.683 334538.8079 779620.2235 0 0 654126.0442 0 0 0 0 0 2329824.59 0 0 0 0 0 1308714.857 819814.821 324511.161 1450016.502 3255405.194 2014438.087 1256020.973 0 2487650.929 1542201.713 2002535.364 1341953.938 0 0 488418.4617 0 1111693.063 0 0 0 0 0 1014256.243 1947322.372 0 2435909.158 249511.1946 0 0 0 958658.8085 439267.1798 967021.7394 0 0 1222261.433 164799.0024 1051410.003 0 923832.3103 0 0 1251041.209 0 0 0 0 738333.0923 1813800.358 0 0 540140.9034 940842.1781 0 1759198.036 2274530.377 0 0 0 931529.6254 0 0 0 0 0 0 0 2502584.947 0 0 0 0 0 1285307.519 0 0 1543019.813 0 726493.858 0 1288685.652 0 1129406.891 0 0 0 0 853235.3196 0 - - - - - 114.9607 256.3 4 114.9641_283 10254432.96 6675378.29 4711561.722 0 12789702.58 0 8509553.848 9293945.759 14012613.86 1542821.041 6270329.583 11147914.8 7758393.9 6349605.13 10667949 13851117.01 16531987.39 3466533.26 2356440.709 11230183.44 3676764.176 13892676.71 3618228.802 15686423.66 4343357.601 7504922.778 13768278.58 859583.1573 2444774.513 9302546.744 10311182.27 8500235.755 14339353.2 14113752.19 0 263590.6344 0 10280837.6 7102732.756 3436309.451 0 20100159.39 9724752.238 10235711.35 443325.1238 1631721.089 0 4735591.272 0 1457696.382 2411812.214 5917943.276 2032492.232 2519553.575 2571489.919 3000904.419 9644956.405 6248085.469 2868771.089 2839811.88 2880595.587 10343000.8 8887942.358 31517269.98 2111492.224 6486488.695 2423109.005 8029137.491 2027750.913 21458765.08 2072353.096 11545792.45 2340144.132 2240538.79 2498303.714 2133850.269 10338097.95 2687068.695 2742462.807 5856246.926 14265109.14 19757526.81 8622435.586 2158548.888 10754179.48 12868546.38 5055780.391 2347656.234 1967903.147 1985382.154 2189379.204 4158343.509 2743759.229 6107240.79 1669969.1 1748279.855 11737885.2 1038846.105 4027929.182 764475.2375 1554216.879 1578271.904 20205673.74 2356810.062 2247732.552 13095898.91 22207165.11 22763343.64 8882046.237 2262123.652 2764289.615 3330448.586 10838298.27 8223083.515 1670531.581 2585029.587 4020832.555 2133513.212 13994299.11 2425305.421 1682813.634 1839874.707 2573239.41 5922390.899 5373723.063 6045568.412 2090008.735 14237880.39 7352159.583 2212833.566 1793388.083 2828766.875 13055209.24 3089292.085 12362134.22 1248577.253 8375640.478 8744619.557 2131854.204 8443448.07 4786387.404 3333916.55 3663352.946 0 1932850.694 3034369.278 1685580.565 1290290.051 3219706.005 2866155.09 20492745.36 2953053.556 3234238.099 9863111.839 19639215.32 2732560.828 14773150.23 9935909.231 9685997.992 7641135.474 3963298.759 3574925.37 2433942.902 9015301.204 2779595.013 6570440.703 1830188.269 2522095.811 2506147.506 2598112.086 9362357.642 3065349.294 2765394.556 2053648.721 3851098.353 4748910.626 2905852.201 2742672.529 17114575.49 2629530.684 6591872.908 2733477.422 14517407.52 2929269.371 11132853.9 6052320.91 3758810.778 2048494.297 1483110.226 16917200.97 2394041.623 - - - - - 114.9641 283 4 114.967_280.7 9286760.482 9353927.98 4239102.709 0 11175263.91 4993274.785 7162408.32 4831244.003 9057442.373 1734490.918 5822604.614 9847840.7 4032568.919 587739.8662 14489382.27 11634037.46 23293704.88 3792455.202 7743459.737 15099410.72 3417512.136 12797595.24 5329320.62 13766619.78 9487442.181 0 6919346.491 588022.67 8141938.758 3547292.439 7639894.752 11819607.28 9210201.038 1628150.166 0 0 7668641.25 9567010.637 6479860.306 1553870.534 0 13764186.24 8306928.747 6341677.007 7973811.546 578294.0476 0 6203454.136 0 1689693.461 1718336.279 3465335.058 2544831.996 2347338.141 2669837.895 3241692.902 9316615.485 7466326.982 3072486.726 2231990.755 2778722.311 10111051.14 14958108.11 26553774.11 2406368.517 3761780.455 2665609.315 7336182.947 2945119.754 21726533.43 2642981.449 7774191.288 2030839.817 1933018.459 1943792.209 2112957.818 10878372.72 2425302.647 2281007.122 6067253.169 15039712.62 9505702.711 7743355.002 2313507.368 10579247.76 15266505.12 4871061.509 2171656.541 2036495.716 1857568.753 2271433.657 4052570.309 2661726.979 5889116.195 2111350.083 1575596.536 1816261.19 1304099.879 3796793.146 773108.3225 1302890.35 1572387.168 16799835.61 2284204.03 1888446.065 11712999.39 17929734.31 20523405.62 8816327.638 2265912.384 16504695.75 3575136.292 9285079.492 7403411.782 1614592.543 2430111.974 3529706.649 1768432.669 11787842.52 2292637.155 1656876.383 1322237.335 2104689.676 5023252.875 4379206.656 10777427.15 3731540.072 13673519.49 6581325.944 1966564.521 1977973.157 3592334.907 10845937.9 2746584.441 8546573.494 1434931.538 6146896.965 8027448.345 1536677.274 7135549.37 4167169.671 1541636.344 3413173.818 1627351.534 2150224.854 4397679.084 2001574.996 2161140.565 2354090.29 2624264.127 5339454.94 3289497.42 2552654.069 10252379.77 10144778.53 3066253.724 17858451.8 10108010.01 9592849.981 7530866.845 3080305.868 3607918.611 2224862.473 9576274.915 1990400.118 5026442.442 1651290.962 2543700.056 2107767.994 2198480.135 9479352.477 1693097.775 2904721.158 2496158.24 3192814.361 4872787.317 5660662.37 2610011.662 17820160.7 3027008.89 4123065.406 2183058.18 14295509.2 2822710.738 10903243.43 6088059.331 1986422.657 1951987.754 1102763.474 18755919.34 2580693.473 - - - - - 114.967 280.7 4 114.9671_10.6 637187.8073 696637.2382 636519.0027 479623.4769 438543.0173 469835.0386 299079.2349 335954.8726 256352.1719 314326.2987 335432.1642 262566.8908 215489.5247 228468.923 157593.671 216907.251 236258.1192 219454.6095 190878.9921 205748.0092 226357.189 252658.3791 197556.9975 181992.9482 296181.4916 176399.4963 246519.4745 297647.5751 211928.919 211107.2565 280222.7985 177280.1709 255570.4656 141077.8456 182311.368 168869.7077 220276.6818 281296.4921 163857.5667 190684.7437 202894.3201 218108.5994 292888.8995 271470.7613 202190.8869 185379.386 118676.3762 157668.0509 169786.0355 141470.518 164020.6421 245979.3349 140919.6047 404800.6472 375586.8101 473266.6898 160700.2319 318203.2339 480546.51 351793.0252 101965.0018 238954.816 301211.0146 497859.2245 279706.4814 201797.7734 95277.89869 166070.5177 135611.0291 329784.8566 187901.0205 148755.3149 134717.7233 193863.5257 218258.9857 167741.1737 283582.7816 246031.0919 100876.612 164159.9879 156344.9307 378586.2275 439267.8191 295299.7687 243175.0016 153854.8718 396342.36 359609.8243 383372.2564 309045.2319 353435.3144 204787.2374 284325.7931 316710.2436 301651.4468 217532.8948 214565.328 101678.7736 22652.58624 191914.3014 142868.6534 139912.047 101391.6176 106594.9448 127501.3038 135627.7192 103399.2084 290488.8601 373008.6957 417748.004 382771.5001 331527.1575 358780.9653 454506.476 357695.3755 350316.8665 395996.1855 141052.1664 186381.7954 86866.22552 186908.5817 78548.70635 320675.7616 299189.5875 335925.5473 253854.4555 300256.6672 380989.0317 344122.0006 284903.3253 506043.4777 276511.2656 291974.1671 288670.372 330524.6128 359283.7385 308784.8008 396529.4753 347381.2715 186891.0722 296781.7792 120375.9324 319697.7302 263834.8781 286219.0402 217188.2015 257552.9482 162009.3043 98040.59517 102160.9054 96899.8822 171288.6606 267270.1734 171340.886 201477.1482 534648.3442 93202.87272 335666.2232 371777.6222 259778.3005 244012.8228 286315.4071 209943.7122 366715.0556 269156.3354 157957.9866 297875.9145 201212.1729 164366.8694 264852.4117 446847.53 369588.8277 367099.8745 382052.285 300559.751 196918.6942 372048.0949 300215.613 310853.6547 291292.7638 264344.4508 240433.4579 389322.0625 429416.3364 323533.9849 238205.9066 242830.3295 258683.4909 215712.9711 125159.8777 161232.7948 C01892 Asparagusate;Asparagusic acid M+H-2H2O Unique InChIKey=AYGMEFRECNWRJC-UHFFFAOYSA-N 114.9671 10.6 4 115.0115_114.4 0 1042140.487 932438.3242 954238.9225 6805558.196 6733347.725 1840266.22 3663094.717 4594593.207 6911313.044 6245784.716 5690232.084 6058845.462 6574624.317 4612232.01 10425947.88 6107369.234 2615083.854 4085180.517 3144602.003 4824044.382 8323928.105 2721862.534 2354042.914 6747053.529 7405303.828 3834559.404 6337961.835 8448260.461 5940693.934 5817485.366 4154057.207 6485852.815 3882276.381 4624161.637 5326848.815 4629560.467 4642153.477 2714208.973 3404660.268 3859370.657 8983578.536 10235904.15 7318439.389 8884861.673 7565301.337 1251000.49 993603.4216 1289662.75 1373078.344 1137999.605 1045598.819 2765472.642 3184731.028 6951179.122 4356205.379 4447386.837 4769929.983 4204292.752 4865810.419 2288724.223 2845494.585 5198992.581 3210053.793 4638803.312 2993829.48 3422555.482 4064652.527 4106865.866 4364932.371 3642021.488 4669813.668 2397279.417 2454537.621 4360457.419 8842129.287 5843177.752 4540347.131 6242512.851 10861048.02 5499313.663 5423254.532 9430696.883 10477546.34 4730017.65 8146711.771 5883284.576 4918923.581 4186582.978 8559147.388 4142701.702 5656514.869 7827831.064 9558561.799 1420549.611 965022.9403 991329.8603 1070714.617 1166435.945 1071724.706 1994501.787 2052032.355 6087491.234 2853889.525 5567835.568 3861341.053 4113487.767 4729949.077 5450594.681 5897988.314 7797849.852 5185962.306 10793788.45 7339020.867 4153091.146 5161094.969 4023589.244 4679244.862 4695068.818 4128528.242 1875164.206 1666397.013 4322293.872 3779750.499 7037013.259 7357735.788 4450872.013 6760960.901 11998411.26 10238307.51 10017005.28 5422176.829 6022889.72 3892422.281 6895112.023 4121484.436 3790076.683 3896843.585 4818483.703 4919152.797 6027887.515 6502101.628 1449542.899 1276261.561 1271975.307 1381890.558 1258295.318 1355791.244 1766874.093 1726171.546 5444981.446 2048725.453 2608410.77 2284342.378 4896483.014 8317519.116 6149772.225 7208452.713 4935155.634 6372185.073 6775260.713 8050056.96 7375723.93 5953984.037 4290192.513 6215526.929 3707969.983 1779483.131 1851005.686 9345389.149 10381142.57 6734694.72 2950142.498 6874040.467 7394244.448 8593389.302 6215737.775 4033495.55 5508894.075 5191852.598 6224723.51 5763893.654 5411134.59 5096165.138 6248532.168 6123032.589 4869261.545 1451849.808 1373930.046 1285492.73 1094201.301 C08461;C08462 Thiarubrine A;Thiarubrin A;3-(5-Hexene-13-diynyl)-6-(1-propynyl)-12-dithiin;Thiarubrine B;Thiarubrin B;3-(3-Buten-1-ynyl)-6-(13-pentadiynyl)-12-dithiin M+2H;M+2H Multiple NA;NA 115.0115 114.4 4;4 115.0156_203 10909839.83 3843687.599 3793553.591 1427165.533 1363634.986 2024541.091 3381625.444 3588799.744 1803350.109 4570237.943 2969860.738 4838730.197 1843586.106 3604033.401 6850736.398 4820953.875 2981938.212 4840697.873 5243891.729 4644411.313 4079584.613 3521880.123 4698624.726 4554919.621 2819770.381 3933288.497 3460916.291 3251830.269 3247451.467 3388512.063 2618243.394 1539382.92 3755049.925 2284974.17 3803938.491 2612803.45 5970347.591 3442440.313 3236373.537 2242189.374 2177238.655 3094178.913 3832292.112 3017543.373 3905425.445 3114028.436 1120410.357 1248947.084 757454.7054 663571.0292 0 0 1176790.523 2474039.128 2048419.44 2424779.678 4895091.383 1285490.468 5337938.208 5464392.389 3028198.911 4088418.977 2569846.079 2714434.204 8429426.515 8048683.68 7558636.423 6018729.039 6423429.875 5085597.293 4299852.212 4175634.283 1683729.424 6960960.919 4103137.93 2542157.305 2489783.905 2668324.078 5810892.82 6076822.587 3319618.6 2833525.592 4342503.866 3213088.582 1444401.256 5830185.976 4980664.782 2428898.818 6922360.606 2437617.954 2045136.361 5647811.859 5458938.645 4874997.54 0 0 432690.0649 0 0 0 2685319.984 2639136.146 2220201.963 4952053.739 3150752.847 3709153.067 3944449.247 5450569.871 3830620.673 3341070.952 5979955.372 2302936.337 1180667.159 4601568.801 4046958.693 5752639.87 1335265.24 2153824.998 2689578.159 5787897.832 4504731.322 4209637.865 4910680.551 4534846.189 4367996.053 6151915.397 2684647.093 5290135.802 4959571.954 4177095.07 5461850.594 6110707.032 2345798.127 5234033.824 2471907.559 3438439.503 6928284.257 3906628.139 3163020.504 3670885.899 2362737.614 4464365.87 0 224204.3748 0 0 0 0 3228429.086 3664863.93 2026909.874 3882332.594 5009902.738 3698688.134 5139907.279 2623589.066 4048811.351 1933129.174 6200374.503 4080879.924 5588875.039 5244171.224 967377.8977 1090007.579 2648143.825 4441363.994 3729916.533 8038360.066 6459652.251 3231968.313 3461500.12 4260957.624 8482140.516 3400613.97 1282966.225 6876677.916 3872124.03 5977962.879 6132936.889 4751041.851 2507322.422 6935650.336 3809202.19 1263980.36 3254551.482 3399216.261 5277288.831 0 0 620378.7686 2248917.758 - - - - - 115.0156 203 4 115.0156_291.4 7862273.372 1902478.301 828587.0174 0 4252465.966 5511232.196 5635085.742 4499312.995 3024119.14 3436159.217 5166295.826 4839483.743 6401065.729 4330121.871 3254071.474 4704893.777 4846061.74 4955854.191 5285040.267 5248318.251 4295430.636 4994209.515 5975400.286 4457879.619 5776701.644 4675212.89 4826552.397 2646354.916 3255982.336 3806642.198 4842828.496 4544438.406 5791676.252 4790833.155 2312778.715 5394361.718 3524404.76 4181470.267 3862609.298 2960277.707 3136837.164 2400214.659 5256237.35 2960354.217 4987728.919 4900533.36 749661.2299 351818.8549 883857.3842 828137.0893 1207543.029 975959.8224 5118363.847 4625451.925 5268396.552 3546822.218 5717219.428 3507812.851 4052307.306 5110386.532 6373684.257 5395771.888 3917210.035 5366623.599 6789547.755 4509909.551 1656938.849 6211034.16 3333932.996 4895391.085 4733622.849 1419785.82 5613715.516 4618436.278 5438314.019 5761098.317 3753557.703 1310704.771 2982296.025 2781026.281 5176016.987 3365237.388 4116453.362 3698026.083 4967528.09 3934744.499 5913589.059 5643649.234 4670190.063 4656081.621 5322537.546 5294740.312 5150634.229 3830965.92 995653.3815 1710852.062 479764.5327 932027.7288 1307653.568 858435.632 3442499.045 4608825.729 5687447.958 5306717.88 4308276.377 5740492.885 5266369.218 3502902.079 2116023.35 4748963.708 3184298.181 4978574.563 3654876.491 2754526.311 3729640.506 2432008.667 4911739.813 6302137.586 4557207.535 5982613.103 6275976.546 4551499.827 4683867.97 5948553.369 3866899.865 5505342.65 3369604.449 3498594.79 5184057.291 5480199.711 5283644.033 5719769.454 5832049.946 5808272.987 4316424.663 3702523.28 4222042.77 2772224.463 2941462.855 5599451.734 5233589.171 3672592.057 491385.2858 1131332.974 1233758.286 886234.9133 868355.6091 1172829.034 2176954.376 4437475.405 5380443.572 5564831.9 6105621.124 5816955.464 4592926.977 5532338.802 3900547.408 4655477.996 4135766.051 2909412.864 4000522.778 5814043.245 3738259.54 2164247.578 3800547.445 4403483.647 4697509.195 6184571.915 5973689.036 4557385.809 4126594.905 5511631.21 5035170.395 4390728.833 6118050.754 4601637.477 5691390.828 4496065.261 4607813.645 5312955.835 6023435.662 5456500.883 3924740.293 3505324.608 4109800.46 3595597.527 3063944.315 1023695.142 1234386.151 771979.9134 889447.7228 - - - - - 115.0156 291.4 4 115.0285_166.2 0 0 2047626.842 978057.0965 1843097.832 1018756.7 0 1335317.098 0 1599159.756 1518359.233 1829168.91 1508670.347 2229289.794 1919420.07 2396036.488 1196405.354 1149812.612 1780872.487 1433496.496 2528753.489 2190025.542 1193006.777 2188342.625 2140945.16 2020702.829 2131820.618 905678.0809 1626694.166 2033250.438 2097413.187 2111863.861 1807347.953 1153305.69 1561952.698 1311359.087 1073126.745 2090978.065 2112973.915 1548781.915 1504660.308 1698437.496 1142580.753 2043581.133 1659239.793 935882.7444 2711507.063 1591035.861 3682327.476 0 3879913.404 1291467.729 0 1707549.667 2315639.468 2580157.337 2370932.521 2348593.688 2019715.298 2050594.253 2677931.19 1934719.583 1627932.193 2143122.919 2143254.999 1994733.646 1763020.371 1744210.902 1561935.537 1468050.004 2090089.117 1688638.336 1578266.677 1187251.683 1543318.096 1583346.154 1775172.711 1893434.083 1469746.575 1668374.525 1435013.417 943237.4161 1498079.943 2093580.71 2145677.767 1929094.727 2426467.803 1879855.18 1600758.791 1701606.552 1726410.798 1605176.894 1969109.138 0 2070010.023 2780708.49 2230185.615 3028288.633 1893657.661 1816529.681 1380378.86 1386058.078 2115548.516 1923996.284 1479994.678 1363120.994 1491303.337 2102846.121 2092451.707 1788956.318 1075340.25 1284938.892 1387308.785 1625336.28 2091715.459 934103.9287 1923283.665 1748310.074 1880163.573 2068204.689 1223737.735 1177825.133 2019696.16 876799.4965 3299098.512 2538707.106 1243355.878 1083763.777 751319.8777 3794440.537 2223638.582 1916004.676 2133111.34 2557922.627 1290618.424 1400951.572 2181446.911 2119062.152 1041149.954 295118.6803 1357889.763 896982.8197 2584077.84 1710832.34 3067435.446 3660828.938 3141563.734 2751491.341 1185931.572 1229257.568 1688662.297 2033326.428 2111355.903 1299089.2 2045547.486 1291030.512 1876370.545 2017696.811 1294493.866 1377734.055 1891071.144 1091458.824 1389328.919 1833810.618 1155099.896 1142528.789 1177747.068 1154161.867 1158853.095 1276238.345 2451609.999 1479674.987 1389393.089 1311292.594 1701472.417 2770030.939 882669.4309 1741364.98 1726984.147 1164626.193 1015748.466 1390558.596 1726860.495 1389699.877 954413.8936 1213754.488 1499189.385 3193631.211 2698634.001 3898523.117 2160131.626 C10061 Euxanthone;17-Dihydroxyxanthone M+2H Multiple InChIKey=KDXFPEKLLFWHMN-UHFFFAOYSA-N 115.0285 166.2 4 115.0285_287.2 689991.8566 434939.4976 578908.0518 466558.0918 508695.6735 559357.5295 605633.0279 546059.2274 371655.0481 375205.2323 427223.6148 345477.2491 600556.2723 942796.2712 454761.6126 883695.7222 905372.3634 837489.1998 857525.4275 569027.8898 729814.5937 359791.988 607380.0985 776806.6752 362803.6172 614938.7099 446412.0135 488750.4557 772549.9668 861023.0815 760106.1997 753038.7224 807103.7099 939844.6766 844706.4442 944814.4555 701692.2166 661209.7376 716828.5992 661752.923 446778.2884 604835.6534 587248.7096 566037.0172 673703.9593 522250.4 639246.0161 1028108.628 785298.3775 1175028.532 924596.0924 625227.486 1015527.513 532396.5354 916591.6239 952858.8712 797563.5846 650312.2054 573951.4968 718983.3098 418662.9989 646935.6587 796533.649 858331.0806 729438.1587 633983.5553 540795.3922 817137.8574 843900.3439 338782.5353 692132.8941 545592.3838 520487.2984 415225.6776 403116.9835 570058.0426 304622.3567 658215.1673 535992.2586 676064.7989 616402.2371 522357.4107 674822.1522 539929.6773 406877.2507 701952.8423 716283.6888 401892.1166 442455.6113 432442.9947 387641.4408 677100.5534 555123.3293 632294.4738 667786.8448 385735.1224 731749.5334 704397.4764 796036.52 484943.7816 706799.26 617992.9471 663080.6917 780031.1062 442162.4016 541067.1702 832384.9228 916527.1538 878011.8716 642482.5 723633.2579 984358.9772 480338.339 579074.8231 878078.1445 689772.6892 358502.1234 598848.4209 574592.5578 752124.3377 252157.7937 372164.0459 474840.8153 660627.9023 843877.5371 603933.3875 555253.7238 559359.5177 678816.5033 997906.7438 555253.3768 971817.1005 651419.7929 567592.9651 399681.8517 367289.3482 497793.081 847603.0429 471915.0945 346972.3824 584819.7424 343450.206 569087.7475 709229.1488 719473.3354 909073.1004 581037.919 665528.712 582060.3985 576337.3634 528419.1522 402601.0047 598961.8935 731975.9748 776981.4054 428906.0438 735280.0917 662072.7175 621944.0481 979102.1692 485291.5109 474452.9507 1007006.266 910993.9855 192964.2176 607975.4913 489783.5391 570998.7139 505698.6995 790774.7993 742667.5232 818949.9818 620546.2193 448880.8855 611645.9214 770969.5599 660073.6347 492996.5991 746005.0046 578315.246 319856.9764 379550.3835 626648.4268 551955.9898 604846.1898 512136.636 558321.9844 707477.4782 641206.0736 809854.7108 833648.3846 C10061 Euxanthone;17-Dihydroxyxanthone M+2H Multiple InChIKey=KDXFPEKLLFWHMN-UHFFFAOYSA-N 115.0285 287.2 4 115.0341_180.3 174143.8051 2127673.785 1345086.367 1779793.191 2334214.824 1422322.615 1506360.31 1211589.606 1304404.495 1248007.397 1788631.802 2161573.766 1784116.856 2645545.626 2238579.928 1776823.459 2251244.449 2133887.029 1326893.972 1509262.208 2210924.358 1411009.89 1648729.294 2130003.064 1955876.987 2254148.485 1490040.994 823263.9484 1733996.865 2118191.971 710656.7555 2046499.792 1521444.25 762770.3687 1855324.418 1924906.403 2245499.626 2143730.625 1297310.322 1706035.431 1886098.832 2152344.039 1770785.605 1922130.396 1268945.549 2382331.262 1248013.203 3275909.464 2427936.919 2003535.41 851948.1333 1477241.196 1458088.671 1931860.52 2236113.715 951432.5486 2178119.532 2405848.471 2228904.464 921373.1771 1948002.866 2029128.566 2205042.112 1032810.81 2934200.956 1740283.567 2458663.502 1760572.946 1601739.734 2309617.516 1490143.339 2297869.794 1757065.931 467067.068 1977772.223 2285861.889 1609575.083 2214201.583 1622477.558 1966947.906 1657475.454 2579911.231 1680701.764 2341534.303 2190893.074 995709.5667 1487148.737 1651155.468 1453085.847 1227241.501 2023794.628 988356.4687 2164493.182 1553043.234 951695.0527 1116985.137 1142997.57 1326937.001 2775800.07 1412958.276 1325545.656 1310416.97 2737340.43 1546545.563 2346305.86 2011435.895 2755365.955 1870255.811 1856700.975 2492454.311 2097767.293 1589965.826 2438202.638 1991630.108 2234824.861 1733482.776 2063197.829 929112.386 1723382.393 1620092.213 778245.4177 808340.826 2327617.325 2252317.688 1979993.926 2054200.219 1660867.506 1599852.051 1637481.329 1849347.926 2111360.516 1513110.523 2044113.979 2627402.974 956294.7923 2052434.436 937432.8436 1697275.821 1738845.11 587481.67 1683689.332 1507545.144 455560.1581 973700.4085 1196233.758 522304.3534 2606888.037 1401639.31 1735674.386 969401.0666 2079888.254 1176182.708 2308939.617 1634050.356 2100969.981 1531716.644 1642395.245 2563302.252 2702947.324 1594434.938 2094394.108 858474.781 1839883.9 2151660.378 1862522.924 2100565.083 1611871.106 292686.8015 1131365.175 1356240.015 2337691.404 2243366.649 2267851.07 2204354.127 1522636.859 1540698.912 2140148.985 1730470.418 2377084.722 2175138.118 2054982.992 1853565.128 1109478.103 1778404.028 1787103.758 895062.7392 778580.6102 2174461.806 2140732.971 370916.5182 1552536.967 C18529;C19185 2-Methyl-4-chlorophenoxybutyric acid;MCPB;Vinyl fluoride M+2H;2M+Na Multiple NA;NA 115.0341 180.3 4;4 115.0345_79.6 977232.5391 533618.4281 219670.2274 185691.7429 627837.4155 492730.031 353483.1901 361954.4191 637593.3986 912019.4404 914776.431 1398001.781 594332.9883 543985.196 718597.4759 1109109.911 523706.7277 351499.9523 929789.5135 764401.1539 458770.8817 1047004.944 393392.3981 593452.892 508052.1313 477544.3129 885074.8209 719708.2133 1250034.425 997570.3941 770286.6468 696065.7676 282915.6256 632073.8932 963488.6736 1255772.487 896402.8238 339404.4115 384916.3353 634469.0395 682343.9994 771910.112 1238422.264 1053248.829 719445.462 655845.8156 148278.1552 177917.6165 147574.3199 85902.5811 144328.8479 132534.419 261512.7788 245041.6575 594488.5438 423447.996 318782.5122 875987.1171 536582.875 613380.1695 619143.8769 1051258.018 1026152.395 729633.1068 958533.1094 528222.8922 394527.5508 1062585.172 951177.1935 770517.0369 797586.5546 499367.2256 270283.1572 193701.5278 1049437.11 738799.2661 510155.2176 571208.174 600873.572 562670.4453 1049739.673 673272.6425 1321039.185 1018740.39 967682.2841 1843437.981 805143.9158 659079.0388 723948.7925 964843.0894 565908.5808 595583.8536 536909.9275 628874.4782 214357.1829 823401.5811 146711.0381 86544.65575 144273.2871 111861.7572 283558.9727 256030.4644 1081369.53 525416.1006 507631.6702 550979.4256 987043.5669 366544.4781 868102.3287 555014.1272 1262839.52 561057.234 1109260.465 1031379.76 900506.0645 659369.185 581616.0199 1033219.882 933721.4525 1178421.666 208529.8555 238481.275 536629.7261 841443.5743 761679.524 747442.4851 897702.3038 718402.6243 1764823.567 942643.2499 925268.0114 594496.5261 1287880.284 385133.4751 1635777.596 549186.4217 531924.5523 613714.7218 661893.4198 433566.5451 349215.2958 354332.8498 498778.2486 126232.3591 100729.6157 209434.5437 331256.0279 263815.541 196148.4677 452654.569 465444.1704 470795.3667 479198.3978 529583.0872 635747.7812 720130.7725 1110208.985 1014676.147 662449.2944 623141.1918 1127552.1 1276871.963 147645.9157 136947.1998 1726402.404 819985.3633 679873.5672 334529.0024 356435.1641 759123.5061 1067766.801 1326293.388 515759.9579 778549.7455 1197308.834 1238425.814 750640.9518 901728.0245 762498.3356 646505.7309 684996.8154 611809.9678 968895.8997 800637.5576 701460.8195 355036.9738 326284.7451 258770.4542 564119.5318 217161.3562 657298.54 C18529 2-Methyl-4-chlorophenoxybutyric acid;MCPB M+2H Unique NA 115.0345 79.6 4 115.039_10.4 348964.8766 246637.0447 182785.3387 140785.1554 88302.67627 160663.3413 118514.6788 226270.0325 188377.3991 167782.174 134685.9553 157729.5381 276022.6913 214802.7586 335949.1361 368641.0518 106718.0459 256531.9038 267763.076 138534.3004 202042.2784 219512.396 213434.6084 318383.789 346976.3254 288402.6758 185419.9294 0 296470.4233 296963.6166 343781.9088 359359.8318 396938.602 216854.7022 181258.5664 386672.404 338565.6952 378770.8856 286833.2193 262714.5003 263845.1401 493033.4052 313626.8186 200884.5912 368230.5504 337372.5082 302397.6186 238125.55 325806.342 348623.6372 310702.1941 344846.1111 313506.3545 333532.9393 363806.0765 346859.6323 298840.5905 348236.5089 281964.4646 267322.14 333662.9903 445289.7963 276356.1438 795834.7999 228889.0624 247958.1597 204324.3046 198652.7225 162481.4223 205450.1526 234445.2116 172393.774 143954.708 142985.3748 199910.3857 200693.4638 233318.1034 205183.7498 209888.771 236830.739 165589.539 229813.533 283213.5585 240595.1593 229954.6736 276602.6357 229754.5564 226820.8491 121537.0509 249612.0246 212146.5159 222141.7876 133622.2111 180831.4589 212499.6193 143518.4324 159282.8245 166623.1618 169960.4181 99338.06017 160136.4666 235281.9283 112548.72 165765.4954 243255.1786 270188.001 115760.5981 256308.4913 178425.4405 207541.8905 289371.8551 112699.0738 227610.8842 284414.6733 250507.6295 177169.9108 368883.573 298662.3252 490449.1662 137235.2257 197570.5822 163673.0292 113603.6946 267818.8038 437101.2682 282335.1945 260743.6805 267238.368 281297.2033 317337.174 417852.4772 304806.3534 484150.5382 273328.1989 295652.7503 264930.611 421351.0767 292367.4435 293716.6322 210024.4775 197729.9273 337199.8682 282805.7371 202769.0295 215461.1932 141746.0617 106423.9445 206035.7935 228083.633 143307.5795 228974.199 144373.1765 135597.9635 192363.0178 199298.7549 276968.4436 199953.7448 151250.57 277830.9387 279577.3948 116737.0076 179195.5199 327315.1476 295491.9972 93308.18529 228710.0014 206618.6795 161439.2401 174544.5414 368529.4215 416847.8585 350214.4738 278691.7825 380445.8337 172598.2858 398693.6311 237672.6295 416818.6867 306439.1345 443818.5797 441266.3209 290345.6483 298044.2561 296131.0252 319263.1756 186383.3456 247823.5964 217920.8323 199969.1563 244025.2056 180395.9677 C00596;C07091 2-Hydroxy-24-pentadienoate;cis-2-Hydroxypenta-24-dienoate;Oxopent-4-enoate;2-Oxopent-4-enoate;2-Hydroxypenta-24-dienoate;cis-Acetylacrylate M+H;M+H Multiple NA;NA 115.039 10.4 3;3 115.039_280.6 1248687.059 766336.1402 1035171.124 739717.3014 641429.9827 531704.9645 877151.3426 1125636.122 1589315.253 1302639.82 1034261.678 746890.2346 1184893.577 2312064.333 2366857.514 693153.9362 1448912.193 722980.9619 887345.9718 977068.9421 2347529.376 1813347.332 1715878.03 1457439.607 1192223.938 952193.308 2453975.062 2301643.251 1742533.804 652806.6792 2656600.812 1887046.624 1727885.193 2685093.49 1988035.335 2578671.569 3003978.248 2702880.959 2096579.043 2537909.097 2864880.018 3228916.442 2512053.932 3263982.467 2658317.829 2358000.108 3514014.121 2750340.146 2777434.597 4310877.733 3163893.037 2978745.508 2231343.107 3718444.963 2722780.653 2772667.323 2298971.561 2743803.991 2166455.004 917167.8102 3202209.486 1993450.653 3160103.706 1865764.201 1110961.515 829466.845 822835.0612 834648.5339 1076977.573 970616.8153 721816.4386 1575969.774 1718152.617 863182.4645 990009.5563 2043311.798 1532734.639 1275792.824 926405.0245 1100359.595 1000768.58 1026896.119 1205877.097 409638.5252 1411803.04 964541.4279 1059403.832 1596911.977 1903624.685 687824.9 2239777.178 623710.4647 952092.5511 884440.6985 1335716.813 1569191.522 1561159.175 1874644.739 1486687.7 1694044.667 2527732.818 824112.8124 1680186.646 1458365.726 1282413.352 1389671.751 1573646.148 1022769.889 780833.9672 543215.8796 1071170.168 1191708.389 1878103.927 726139.175 1396641.213 927952.6828 1232038.479 1070688.509 1018922.871 1693657.254 2408609.549 1160332.571 3660423.073 1140866.036 2108880.37 1997041.205 724204.1981 2058536.357 1683970.693 2429214.969 1336548.502 1542442.143 2816522.706 1944160.871 1613376.562 3070393.348 2853605.454 2428705.578 2311488.511 1129149 2503988.483 1759669.16 1919550.8 2942928.828 1728991.435 1553253.51 3026776.734 1589863.305 1857395.852 1137178.177 855446.4238 1028203.677 2404723.216 1267072.731 1567492.529 937053.8914 589411.1328 795931.894 1246341.923 2315666.866 1344019.865 2354374.923 731152.5777 906406.9249 939650.9518 1865357.149 1174648.373 199148.3526 1322861.269 1650728.071 2690238.355 2907653.912 2258614.959 1595162.907 2298854.227 2360672.123 2094425.523 2397864.826 704433.9492 1317135.43 2847882.572 3446336.071 989554.2211 2745662.705 1987645.116 2548612.906 1442289.677 746075.1609 2747784.062 1235362.156 815743.1831 C00596;C07091 2-Hydroxy-24-pentadienoate;cis-2-Hydroxypenta-24-dienoate;Oxopent-4-enoate;2-Oxopent-4-enoate;2-Hydroxypenta-24-dienoate;cis-Acetylacrylate M+H;M+H Multiple NA;NA 115.039 280.6 3;3 115.0478_49.5 812552.7202 0 0 0 1530485.519 1840636.88 807439.3838 0 2243796.904 382398.0814 0 0 2104948.981 1509948.14 1088402.161 1146053.722 0 946528.4003 1405211.634 2002411.102 1443868.897 1303479.798 761206.8381 1379454.448 754457.7082 1261560.049 440346.8288 752366.822 306826.0296 0 1326126.478 0 1455132.758 1389529.987 1128558.69 0 833641.2906 1408290.812 386181.4889 2265107.518 764825.7773 3602124.238 2122156.352 1887056.755 727558.9804 1343617.277 0 0 0 0 1400666.39 524681.6471 1553968.502 1121179.707 755180.54 892645.9572 928134.906 0 1290033.44 665363.7422 1241426.364 3705770.252 0 380270.3976 0 843454.9826 370517.9506 1026293.352 0 0 0 1646441.476 272643.7574 1104542.178 662895.358 0 830999.1552 0 0 0 0 1373265.417 0 0 2095528.748 0 0 0 0 0 0 1766815.38 1638549.501 1144692.877 1103930.777 734416.9282 0 0 0 0 700106.4831 704468.3565 611484.2049 3639802.16 990755.4347 1496539.591 0 0 1383496.982 2829551.115 649309.8137 0 0 0 0 0 734776.2931 0 965125.949 0 670343.9962 915434.9608 937429.2236 1226046.781 0 0 0 995572.8349 0 0 925760.8121 0 0 0 1153980.159 1175474.796 655549.2265 0 0 0 1054550.142 1487330.138 0 0 0 0 0 0 549623.8591 558635.3498 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 999353.4781 4225212.304 954726.0054 444086.4497 0 0 0 1976582.466 0 0 0 0 0 0 0 1288311.238 1968588.821 1303615.728 1052495.276 812125.9557 1154746.485 669363.6408 0 0 0 0 - - - - - 115.0478 49.5 4 115.0485_103.1 284222.7408 1109809.489 0 723425.7564 1575825.345 1799821.615 195194.5992 273390.042 375897.7512 519245.4776 519173.7835 439628.5323 429471.2221 569172.3454 274839.8561 623350.049 331628.4737 310416.4929 320014.4599 323691.5277 545712.0117 944426.1604 605155.6793 397134.4913 2114306.39 1945612.753 326563.5977 426075.8713 447915.2293 406746.2374 377161.9787 390031.8234 518470.4062 405193.5111 528663.4558 904617.0957 545584.9861 558669.4825 348136.6326 469877.5223 499511.73 810002.3043 585770.2833 548089.3278 1857648.397 2181312.386 214863.0039 329495.7357 0 694032.8141 1415985.839 1478567.056 722813.9251 687084.5956 357441.4184 285396.0505 352855.9199 0 605863.0029 351092.1738 363859.4274 284441.9949 774588.4781 445687.0314 419224.8082 435136.7254 391616.1099 451862.5554 308144.5949 391575.4947 433562.3829 370835.9962 716331.9773 663352.439 350242.8734 467388.4269 322354.6941 315470.6154 260837.9171 304260.0105 461974.1367 1421776.523 405252.5694 500481.3863 490793.6511 0 283553.4867 295181.9057 436438.4231 709946.5409 422546.0072 501105.0913 2338716.985 2235082.627 1179394.945 1106109.003 505067.0859 256238.5508 410224.1973 362326.4529 692514.4612 759983.4167 522807.3621 194967.9615 374854.9656 322593.363 0 455720.2051 500174.9916 0 289910.2636 212245.2562 874267.7465 299906.8219 198518.219 345077.2852 328759.9561 484353.0108 573034.4421 489368.7391 581130.3418 522310.451 546163.2226 472549.5506 580406.3309 623770.9342 409952.8235 605887.8664 507924.5119 1141145.955 588316.8004 805665.8964 943773.8289 566926.7075 990798.0725 577359.7558 585904.6463 824377.1492 994681.1666 1247174.478 3059223.079 2323624.419 449319.7409 275384.731 578004.0734 0 0 0 307615.4069 343842.7217 847632.1796 67291.06837 115863.394 0 714072.8251 889430.0446 387732.0374 1128723.259 407079.2955 283846.0228 1167941.49 966092.3986 842668.0869 1153097.397 852845.4747 755741.7083 334273.7382 321120.5231 320856.2323 665054.4174 743551.7189 478370.656 324983.1606 606800.9186 1066676.238 735548.0381 1153129.035 334055.6861 1166581.828 1102758.509 1146674.108 797660.2807 354134.9763 696801.4426 1015756.202 1434630.422 1191677.534 127918.0742 0 140620.8268 383834.3559 - - - - - 115.0485 103.1 4 115.0502_246.5 1671761.776 2090103.183 1592847.634 1699685.151 833432.0276 750072.7526 966837.2616 1113375.267 1661513.201 1291199.729 1500098.594 957392.1272 959156.5738 1274385.799 1222406.047 1296470.39 889773.5648 1340946.754 1798137.792 1499025.671 1230271.102 1147358.902 1704508.737 1446795.58 946346.2973 1505063.548 1226844.111 269788.1104 1431458.06 1357593.398 1160147.09 887900.1473 988460.3462 1169368.097 1002085.549 419189.4026 1724006.887 1316431.226 1006691.488 1151985.163 1147095.899 2437332.771 1497569.288 697387.0449 1287241.431 1407765.41 778896.7581 930375.5676 1392543.046 1464433.873 1004081.141 1162127.62 649415.348 1685732.229 1363178.692 1217128.822 1642297.592 1453596.443 945476.2155 1790298.526 2218916.87 1472118.088 1586960.469 1312025.054 1356810.875 1714307.945 935663.5975 1379524.87 1160152.001 968752.2377 1082990.304 1017757.01 1580454.874 1362237.092 1307770.975 394557.7224 947841.9796 1159314.418 1252780.004 2010096.325 1681411.308 1115535.675 975914.3268 1588936.43 831076.1571 963317.8351 1514001.014 1690780.239 906770.3775 1141726.528 756909.0941 1307684.352 478732.4757 1117400.799 1390177.118 545151.2093 962884.7198 1883215.52 1156752.172 583832.7224 1141976.594 1573217.742 1497278.669 1161310.285 1318748.165 1509104.282 1018004.861 1475708.276 1539391.067 622271.7258 1603347.982 1863548.407 1593692.995 1572463.478 1833995.217 1097815.552 1324086.633 1012842.93 719766.2832 1379140.115 1394909.18 772168.9978 625162.7325 1060949.796 1300819.315 666021.0734 1596947.241 1618400.056 1151498.415 1671363.555 1241222.291 1786053.029 1729823.424 1198697.521 1212787.959 997639.0542 835371.6486 535977.9557 1257095.72 712814.9234 1000069.912 1309688.864 1022474.197 1834229.357 898355.4069 949066.8984 1451965.895 1587994.995 1578577.01 1146982.277 1362751.729 1325516.605 1347850.135 1847476.394 1345625.307 856033.0303 925680.1774 1186946.568 1659027.662 1175602.888 1996407.837 1267709.556 1389588.103 1024278.379 1251906.413 1135591.445 1489883.782 894804.1834 663030.9078 1122381.293 1568258.984 949704.7729 1689694.3 1373777.038 335257.7042 1411297.715 1452176.382 874664.5494 987570.6043 492861.3739 1166865.403 1101960.632 1433397.748 629561.1673 1523960.842 1092553.963 1562636.56 1535000.485 967682.1971 722015.6295 1943799.597 - - - - - 115.0502 246.5 4 115.0502_35.8 877999.0938 4426840.213 1328772.659 653584.235 5452761.183 5003418.628 6309388.561 3794644.314 12104633.09 5345335.898 4920091.859 5670175.936 4120822.608 3928641.42 4564303.057 3842934.1 6961236.333 5272806.587 4984005.079 3912568.684 6271198.421 4965278.887 2973824.381 6387134.441 4315582.726 4358724.303 12171711.53 4462032.683 3877903.259 155916.642 6125333.682 5093387.347 11033928.82 8812126.577 4393143.094 1211796.489 5944355.021 5195064.996 5515632.376 7785388.233 5803756.178 3486977.213 2623867.391 2541901.664 3601544.416 3558054.603 4290407.065 1786283.075 3983985.999 4311292.706 0 1867295.403 5296673.668 4587408.102 8275130.335 3464366.621 4131050.196 6988429.865 3690960.084 7046897.39 7436299.034 6690884.562 9491210.823 9617359.209 3514788.152 5259503.792 5402931.265 2667694.324 8771824.257 6068565.644 4092630.316 7026359.824 3615400.569 3903479.31 9351637.798 5447548.746 7401812.23 2616969.969 2762657.933 7332151.121 3456671.435 3226481.588 2282882.614 4348349.276 3879273.991 4646001.434 3211134.362 5665192.987 6479975.422 3495599.785 3261553.071 9051338.454 3050306.834 3719000.9 2116478.657 2225725.577 3222087.623 3259730.291 1077125.614 2595250.705 3641312.704 3964874.746 5122608.783 5126815.943 6341699.285 6426254.607 7322982.85 4372261.118 3485640.757 9959570.464 15208133.77 2851615.743 6406219.391 3202877.324 3099482.346 2314580.294 4443283.422 3758055.577 3344958.181 3889688.572 4106437.187 3553741.911 2632288.07 7166217.76 10623504.53 5600172.085 6485838.673 7066346.815 4382758.957 4845350.838 4100354.156 5351868.718 7047523.348 5884970.469 5597837.629 5012798.537 4241377.768 2777894.719 3848741.091 6165656.718 3645262.591 3140155.31 2766471.968 1698576.662 1866835.949 3145991.234 3299718.165 3732773.64 3978386.302 3931100.526 5755511.344 5026565.186 5532147.17 6588428.884 4829320.694 5623032.244 10570527.36 5118817.476 5206125.177 7020044.049 5713367.12 6024927.668 3050628.953 1021862.106 6377454.987 9012710.936 3811227.749 4013960.907 3775823.101 4557928.624 4694110.764 3540237.886 5221363.309 4988890.607 5904590.031 5934401.231 4979732.028 3598866.472 3148668.053 3938354.293 4886773.986 4941992.275 3717933.394 7425014.537 4693340.197 3740817.058 4115650.836 3360867.295 2839675.219 3633482.19 2228733.394 C00429;C00429;C00429;C00429;C00429 N-Methylhydantoin;N-Methylimidazolidine-24-dione;56-Dihydrouracil;Dihydro-24(1H3H)-pyrimidinedione;Dihydrouracile;Dihydrouracil;56-Dihydro-24-dihydroxypyrimidine;Hydrouracil;24-Dioxotetrahydropyrimidine;Muscimol;25-Dioxopiperazine;Diketopiperazine;25-Diazacyclohexane-14-dione;25-Piperazinedione;Glycine anhydride;3-Cyano-L-alanine;L-3-Cyanoalanine;L-beta-Cyanoalanine M+H;M+H;M+H;M+H;M+H Multiple InChIKey=OIVLITBTBDPEFK-UHFFFAOYSA-N;InChIKey=OIVLITBTBDPEFK-UHFFFAOYSA-N;InChIKey=OIVLITBTBDPEFK-UHFFFAOYSA-N;InChIKey=OIVLITBTBDPEFK-UHFFFAOYSA-N;InChIKey=OIVLITBTBDPEFK-UHFFFAOYSA-N 115.0502 35.8 1;1;1;1;1 115.0542_39.7 7382151.491 5869562.9 3961744.755 3905463.099 428935.9185 420169.8502 601479.2411 1469847.97 0 0 2707796.888 441291.9541 4356634.656 643234.4472 796457.5799 1886299.153 1690953.438 201874.6437 171781.805 2728391.404 596041.7813 1801130.555 1418419.12 0 299186.4938 204793.9193 1266353.808 377568.6311 325039.6523 792308.5573 1383396.679 521614.1148 878489.4985 826030.4484 521209.6519 0 1727619.954 537264.4189 2034381.024 0 919821.6357 1522214.365 643422.131 330139.7059 0 725092.5429 3516371.291 3502770.149 9332963.081 8318703.826 5049407.4 5151485.593 256312.156 400905.5142 590893.6249 1352106.916 167481.4827 1039233.551 2144597.592 2782548.982 0 0 0 157836.2222 1062652.26 0 163431.3805 1575244.545 173585.9181 695695.6185 299238.991 0 93423.86464 1978572.107 844093.7226 0 0 2221481.401 1458575.496 789777.7214 236227.3847 271448.0782 3097802.418 1944285.376 0 3294672.372 2277096.145 1057711.64 1353477.046 350349.8574 239949.8348 204189.0511 432614.6646 324617.871 3966895.566 4323250.976 6474652.963 5676885.744 4153584.153 3525579.533 911710.3229 1186399.962 0 0 3767190.246 0 0 0 1513161.13 0 1161003.041 817746.2864 0 66865.18951 0 3950962.989 1314707.525 0 0 0 0 0 2649327.089 1113593.196 4561166.443 1464164.634 282343.6936 0 3899676.31 2610431.302 20077.98922 3549343.888 1032603.862 1092743.815 3589418.452 88572.37009 1398570.852 2446209.224 274343.714 0 0 1030946.837 3547828.685 3441310.049 5666752.637 4561947.898 3158988.044 3416840.497 542719.5866 0 0 0 0 0 0 0 0 0 784289.1276 2959423.661 782756.0247 4607572.928 1456922.518 3792543.229 1021116.941 0 0 0 624709.5936 1279450.082 1040580.924 0 0 0 0 155453.8893 2982421.135 0 0 4133946.344 0 0 0 0 3818628.69 991358.9202 1411852.644 3092975.073 3018448.959 8724988.52 4829365.348 C14222;C14317;C19197;C19314;C19541 Chrysene;12-Benzophenanthrene;Benzaphenanthrene;Benzaanthracene;12-Benzanthracene;Benzocphenanthrene;34-Benzphenanthrene;Acepyrene;34-Dihydrocyclopentacdpyrene;Triphenylene M+2H;M+2H;M+2H;M+2H;M+2H Multiple NA;NA;NA;NA;NA 115.0542 39.7 4;4;4;4;4 115.06_117.8 0 3213562.315 2604903.024 2369032.647 9002383.06 8278813.599 3587817.97 5570940.792 6267339.397 8653765.892 7480791.988 7252485.799 7037730.558 6292111.396 4407806.024 7241306.868 6200482.681 3246659.3 5259449.984 4511519.534 5665693.213 7832172.788 3876281.705 3672399.784 6953397.348 6586890.327 4053584.208 4595018.972 4946356.673 4640871.531 4631940.415 4393872.864 6049308.82 4673670.152 4816450.461 5345803.368 4574805.488 4739716.212 2914928.952 3838762.752 3648572.439 5532141.795 5809776.487 4793731.547 6174561.111 6320755.262 1630798.125 1377754.221 1588094.153 2209047.91 1718430.031 1454514.846 3709602.573 4446453.145 6903254.182 4709589.298 5591887.345 5939008.101 6115106.954 7050673.563 3000252.763 4265118.457 6647339.319 5403500.722 8084321.871 4358297.487 4112380.718 5143749.818 4765040.998 4904899.148 3213048.037 5428817.73 2641510.571 2627312.477 4244186.815 6817932.6 4065782.273 3570452.019 4755599.004 5921443.233 3716801.693 3735757.118 5694372.886 7936657.387 4902291.699 6706544.538 6170536.484 4555250.386 4145944.383 7382551.152 4082069.897 5319992.16 6490796.947 4042256.115 450133.5168 238808.8582 708764.8313 1086815.918 1129408.571 1067477.237 2934174.8 2896903.611 6364240.777 3421776.037 6572860.35 4533637.093 4481161.424 4752284.228 5170465.013 4760710.27 5752559.532 4122781.502 7470100.589 5036990.614 4355679.432 4529607.634 4264469.316 5023245.727 6339267.975 4804433.622 2335966.11 2127512.031 4822105.32 4258792.251 6367629.21 7160533.999 4815484.521 6126119.842 8383172.192 7793346.601 8143877.09 5224028.96 4749267.632 3912349.353 6440919.387 3909409.22 4120723.304 4349108.91 5439863.225 5072458.654 5333704.726 4598485.516 569735.317 577613.0305 755225.5636 1537712.992 1748108.291 1877360.594 2632516.6 2626501.804 6004883.884 2262032.582 3431594.093 2695169.255 5251757.319 7085606.082 4586936.199 5129142.656 5692873.759 6493992.947 6531752.053 7175760.882 6794544.644 6332736.86 2911423.771 6117767.461 4809463.387 2426101.86 2374482.458 6462632.254 6759637.092 6143157.581 3402887.284 6377746.861 7326715.786 6988746.509 6701673.09 4927227.958 3557648.521 4965624.294 5150698.737 5670535.526 4789530.752 3757893.42 4847272.043 5336922.433 4848744.707 2050795.456 1799974.913 1802048.044 1300891.274 C18436 Tebuthiuron M+2H Unique NA 115.06 117.8 4 115.0632_40.3 23681333.1 28191724 21880044.74 20794348.17 86740104.99 86478563.01 57189369.64 56090631.16 184680434 73920203.51 63684460.25 89950978.91 90999481.99 61170842.68 70794279.38 61775742.3 68150159.21 56716963.08 69256539.01 49947252.77 78100557.92 42341891.88 35824405.73 52033451.62 88148015.88 87401475.03 106718605.5 78233634.04 48575296.19 52111803.96 67717692.92 86491131.08 81151826.3 58927691.38 23053219.06 84391036.72 109954350.1 69794832.2 49193093.39 78878927.5 39974475.16 72002989.16 51557316.27 55374085.93 82927277.16 86353201.64 18424081.6 18941792.47 21782575.34 23202157.86 17521531.48 18380948.69 64651621.65 61939756.15 61805444.05 46468315.04 50775336.44 53895383.6 22520869.49 80096235.37 60158286.33 56121207.37 68611753.63 52081509.42 46211680.03 54758819.4 67346491.95 55768445.17 166418758 84449812 40911573.46 92823996.66 59622073.63 60264870.8 90951623.22 103613579.4 69941230.87 59066329.26 93184990.25 105609214.5 75555821.35 66526838.27 67856846.39 124325272.6 53201057.51 110514847 103026622.8 68906288.23 47016251.49 78212722.38 52362339.2 72037859.87 75258399.2 73403886.55 12157110.08 12573715.77 16836914.21 30689166.48 29345424.79 30090845.65 56222379.16 55467084.13 75883124.83 101002563.5 83561865.24 42633705.11 68936397.53 48992564.46 49632157.23 228006399.6 80727540.29 45581323.37 68691950.5 59940131.89 60281969.12 64373613.38 60092595.24 65285994.18 51103832.43 55601676.14 56066420.33 56247216.28 58130176.19 68642036.82 85545271.38 95164181.58 50537411.1 87827904.91 79401436.36 76416862.32 67800382.95 65207926.32 100515572.1 69750202.22 101059767.3 54375023.91 59919103.87 53649675.16 47710298.74 56360392.17 65218240.43 68165094.94 28814005 28584055.06 29855628.99 27276680.34 28032896.95 27360708.52 65790846.07 68332896.62 77315597.79 66385803.26 64327255.06 72706648.94 70803229.19 52827835.94 47832264 24192220.72 75686379.48 100901145.7 91841400.68 84560994.32 31949471.64 28205994.41 17677927.77 105965486.1 52824425.6 67184195.82 65116183.94 74243466.85 69173104.81 49881099.99 44734669.36 86390936.22 54267114.63 141585058.7 70384211.94 46972309.25 50092739.47 63448809.29 70924616.63 73638110.15 55914092.02 155795258.3 101328224.3 86026752.18 84670206.7 27032175.76 26976281.65 26091739.1 35113490.21 C00791 Creatinine;1-Methylglycocyamidine M_[+2] Unique InChIKey=DDRJAANPRJIHGJ-UHFFFAOYSA-N 115.0632 40.3 1 115.0695_43 109014419.8 125366598.1 98463104.08 95999245.83 358204939.1 347187823.4 236384444 229004670.4 759375551.2 298564781.7 258007046.2 364341113.6 373862609.1 261794565.4 299152336.3 256715836.3 289115308.2 242063145.8 296331034.9 211000841.9 328442754 174356846.8 150791265.5 221652536.7 362942481.6 359358655.9 451801861.2 323780166.7 197510314.4 234880183.4 279184612.7 362428712 332668664.2 246690350.2 112901057 352261224.3 453408417.8 289891957.6 210227933.9 334082325 168353967.3 294444237.7 209087949.2 229036085.5 338929057.7 352427277.9 78393395.45 81344910.22 102351431 104651212.3 79872070.34 76910887.4 267209333.1 260319136.1 260490875.6 191543493.2 214433898.7 227212749.2 100637233.2 329258940.2 256824104.2 235190089.5 282156730.9 218241383.6 189421019.6 230280716.4 278575873.9 229584393.6 679716902.6 351325702.5 174882330.7 383565855 245237801.6 250902684.9 381632048.4 433939411.8 293885657.5 249435116.9 383950699.2 436498825 310906342.5 279565309.7 286973186.6 508579637.7 225964131.9 445988257 422407650.5 286788320.3 199176110.5 329594273.6 227458420.6 299875248.6 315144646.4 310439258.1 54605299.33 58793423.24 74836861.79 126866988.6 125989040.7 127941168.2 237867772 231742581.8 319178526.3 419906073 348501340.7 177816701.8 288962909.8 205786305 204384107.9 919211813.2 342744491.8 190294530 291922405.4 246861349.6 253776527.2 273369855 251826868.7 275437443 214013911.9 232823024.7 231226396.9 235621999.8 243361970.3 282901795.5 354457547.8 400517390.8 210860437.5 369316129.6 331112371.1 318064902.2 277339601.8 272156982.5 417212124.3 293347833.8 420909854.6 230927204.5 249148316.7 226891440.6 198844815.4 236546290.6 273505840.7 282994246.3 125216790 123067887.7 124665773.3 111527467.8 122597029.1 122453995.3 276109973.2 283036737 321199806.9 281221206.1 265092542.2 299726255.5 293750670.1 222604122.3 216379473.2 105747766.4 313621727.2 418665177.9 380936381.8 347692174.4 141391215.1 124543861.6 95295910.39 440633578.1 217678342.5 278594839.1 271436001.8 304285584.6 289661278.9 203547947.8 186836830.5 358857205.1 226156420.7 579670504.6 295964221.9 197219912.6 204959385 263618518.9 292413493.3 305373508.7 238155046.5 640464887.6 420440374.3 348606071.8 353229834.5 119923198.1 117088702.4 111848197.6 141602806.3 C00791 Creatinine;1-Methylglycocyamidine M_[+2] Unique InChIKey=DDRJAANPRJIHGJ-UHFFFAOYSA-N 115.0695 43 1 115.0725_40 3816514.478 4009312.101 2717884.246 3109337.354 9368533.449 9324915.609 6341246.084 6374877.882 20682626.13 8171051.551 7050979.421 8988648.357 10112513.57 6891457.79 7381333.25 6358326.853 7170215.23 6621602.753 7402129.451 5302559.71 8849539.511 4619341.356 4130366.973 5757411.207 9288236.508 9655847.148 11627049.18 8234450.63 5242976.835 7291523.238 6761313.467 9573674.546 8774827.796 6113606.024 6626138.851 7919661.857 11032962.53 7789463.351 5633067.112 8594661.466 4279657.191 7648025.718 5006613.138 5413956.738 8774229.724 9283320.101 1938855.317 1969298.318 2726573.372 2530307.051 1216160.963 1754750.188 7060007.777 7023378.715 6836900.965 4802579 5695500.401 6251130.082 1521478.956 8973647.449 6397944.805 6487789.322 7207209.883 5547067.484 5251269.332 5968429.501 7451125.397 6732811.813 18868403.15 9485524.758 4288508.377 10087263.25 6381485.819 6763665.862 9966336.863 11715554.57 7443276.539 6168588.277 9888113.816 10460776.01 6935681.471 5829965.725 7017457.243 13749213.7 6183581.481 11507159.16 11767101.42 7622544.453 4715535.464 8726517.376 5543237.717 8145058.9 8268575.117 8285348.056 5865441.769 4660233.463 2174911.162 3163912.139 3829552.928 4923161.027 6179248.652 6010288.138 8317198.444 10967871.56 9586397.688 4446351.819 7042613.547 5005635.356 4994740.89 25460097.95 8880741.958 4800887.481 7082373.424 5918096.184 6010985.964 6702637.866 6508107.201 6938282.92 5443510.558 5651127.901 5827532.835 6269442.52 5971754.984 7313588.801 9316036.439 11044767.4 5549329.914 9750557.757 8338700.943 8142872.333 7650718.412 7154706.651 10932396.61 7520739.727 11156001.98 5855669.051 6438714.664 5578624.717 4967850.424 5841887.375 7407080.5 6919750.681 5580942.147 5339485.905 2912697.39 4673349.589 2620477.393 2766194.333 7249442.676 7506640.461 8383950.519 7232001.856 6821615.144 7938580.348 7348433.521 5665922.243 3439050.773 237537.6055 7691390.145 11067491.24 10167289.93 9494385.67 4106308.788 0 0 11563868.88 5551739.677 6980283.776 7255368.82 7824880.909 7079823.292 3730258.755 4151374.854 9430349.841 6133827.509 15854198.06 7318362.956 4872003.617 6877132.965 6605947.774 7300037.09 7477654.46 5974021.136 16571283.34 10490544.68 8942184.962 9450001.011 3754221.383 4434656.989 3244371.83 3065828.602 C00791 Creatinine;1-Methylglycocyamidine M_[+2] Unique InChIKey=DDRJAANPRJIHGJ-UHFFFAOYSA-N 115.0725 40 1 115.0759_270.1 3708282.841 2154546.019 3740400.785 1997499.958 0 3453276.441 2023354.448 2736889.708 2091920.182 3206935.852 2624123.732 1120175.646 2940180.045 2519044.53 1691669.927 2809111.779 2905741.839 1994166.371 2185251.909 1189410.544 535281.181 0 1803920.146 626914.8049 1678028.123 2933971.966 0 0 2646472.234 770700.568 4894855.442 470194.2308 0 471772.0865 275387.1626 231395.0582 1290538.184 0 1203929.649 1089365.607 1408620.45 2073375.468 758592.8355 2925370.222 1573512.971 1448264.839 1528513.981 1087052.105 2114869.757 1869283.986 1208487.217 2410625.425 1397068.452 1877361.636 1443177.838 2677596.481 2527405.408 1960884.646 1814946.959 1999403.356 2122136.593 1947421.779 1636078.793 2602558.561 2113250.778 1389134.785 1076553.924 2054644.695 2572613.193 1984137.639 1582943.939 1473161.145 2182568.384 843079.9699 2584082.452 1674785.434 1113058.876 2010544.706 2710125.763 2117824.413 6525162.572 931061.2635 2417437.864 1727378.29 1928407.324 2019681.136 1361689.675 1441174.332 1726546.677 1239777.446 1474466.888 1880600.543 1475522.37 1764116.538 2411344.397 1514836.756 2136594.497 3262062.085 2210219.319 2725157.512 2508683.143 2098875.86 756111.5277 3564574.279 1512481.112 1391701.596 1873963.687 855989.0258 1708751.829 2514689.82 2975694.191 1354771.251 0 2962198.555 776339.1984 2556005.48 2029803.539 2609766.14 1707551.134 2770545.79 0 0 2327429.461 2793434.708 2615300.911 1352925.717 0 3452858.877 2815447.065 0 2173641.931 1466923.103 0 1332455.117 2755873.02 1265968.785 3021783.123 3306081.31 4003325.194 2898331.838 2553830.093 2251574.324 2163442.316 2136723.481 1564960.329 2568039.466 1904500.714 3006588.591 1945310.516 0 1632401.97 3336093.899 2658293.311 1388365.415 2160683.241 1619205.333 3977107.733 1961416.206 2850308.995 2418962.944 3573217.818 2536431.802 1770826.498 481657.5296 1589927.404 1843108.996 3803240.927 928858.0252 4106460.935 2399569.255 1565848.032 2433059.705 0 2238513.653 3117580.601 1952985.973 2078249.423 2022582.114 1735218.627 2420996.79 1549825.658 0 1795252.111 2528678.48 2172022.008 2292919.023 1533624.453 1729371.969 3385573.759 1892795.979 2763113.446 C01147;C01880;C03228 2-Hydroxycyclohexan-1-one;2-Hydroxycyclohexanone;Adipoin;epsilon-Caprolactone;6-Hexanolide;1-Oxa-2-oxocycloheptane;2-Oxepanone;Hexano-6-lactone;3-Hydroxycyclohexanone M+H;M+H;M+H Multiple NA;NA;NA 115.0759 270.1 3;3;3 115.076_15.3 737724.8194 651300.1094 194839.008 433631.2222 981806.2666 1423992.107 221127.4528 1409974.71 5021633.017 392644.987 3714077.664 504735.9977 2122376.754 337219.9455 3170992.462 2175508.129 1379544.761 2854286.164 562186.9841 624814.9623 555247.5122 2551477.405 1947512.815 228995.1001 1541358.909 1834604.974 202759.7515 687451.6777 426564.7226 612404.5652 1622953.88 738210.0784 1510506.431 3492722.959 406393.5428 206848.6071 1561936.263 548633.5625 202161.1311 495371.3511 856465.6253 452796.2626 2034830.303 755182.9402 1031841.259 1149133.458 349628.5503 438251.9359 487153.5377 530205.4795 325028.2001 266600.8395 932200.0666 1281733.622 245210.2721 3143434.503 508756.9153 2410377.316 2430662.39 603736.8744 419991.2713 354750.0739 1000579.753 2294603.422 1362034.856 602901.3661 3122141.486 637776.7261 1029023.921 1136668.053 570532.0865 852449.0237 593031.2579 711522.7755 131092.7292 1492024.834 2593413.181 807965.7629 910359.0803 646988.2048 1036499.943 2194992.614 1579622.989 2066891.862 583505.1303 1005317.263 3258127.125 2043035.434 351955.121 1878814.504 95911.38653 1104868.074 1381472.423 1312779.866 684247.8743 934709.258 185315.6611 637709.9106 252272.9502 0 1307752.391 1012833.265 1843542.636 520559.2742 3689083.655 944068.2344 1159398.951 623371.1462 0 1019279.112 642148.3978 761781.3055 1631672.611 590699.3545 762735.7201 716132.6481 733583.0714 1172336.154 641040.7592 1720221.913 817737.3067 640390.9139 1229358.461 2397448.18 2788443.165 1676834.459 811475.5786 975847.8195 1806943.382 718338.5316 1331402.751 2787353.479 394430.2098 2257812.019 4056042.297 675945.7808 920139.3983 3369983.938 991018.6699 704027.3224 1371131.617 1479461.433 564112.6867 516110.1406 755128.7935 697162.0996 606560.287 420586.7865 1772825.396 705997.2405 1073149.905 531188.5552 1226833.886 716784.7237 918788.7199 1503672.38 769666.9233 911286.4714 1012880.967 3115165.494 1367645.318 899563.8119 640282.3548 661204.1244 554128.3491 1608898.64 1166044.021 1499983.767 926961.8312 1386991.625 1813819.825 2636553.57 2432866.302 343591.1228 2838368.221 0 774436.3457 1031437.05 1357790.294 951749.7819 1255618.702 2326757.185 1378218.769 490892.8472 5211946.092 815167.8201 1583481.047 605727.2575 0 632342.075 726896.1347 C01147;C01880;C03228 2-Hydroxycyclohexan-1-one;2-Hydroxycyclohexanone;Adipoin;epsilon-Caprolactone;6-Hexanolide;1-Oxa-2-oxocycloheptane;2-Oxepanone;Hexano-6-lactone;3-Hydroxycyclohexanone M+H;M+H;M+H Multiple NA;NA;NA 115.076 15.3 3;3;3 115.0866_94.7 39962555.63 83419702.51 35813059.89 36003963.38 10663388.26 11664275.04 0 3686097.611 2994887.197 7395246.336 5366357.917 2425971.751 8602848.513 3227482.765 5723624.451 3255411.64 4332138.263 745480.1047 947155.8419 2398808.16 2224682.23 7680981.194 1968118.291 1567319.136 11925046.42 10040588.81 1980129.986 139172.2927 2838494.075 2215125.38 2110311.953 1818304.925 4949461.363 2287555.99 2366814.591 890834.7623 1753513.947 2722490.123 823788.87 2704307.848 3540187.348 3983121.335 1628661.461 2025206.388 9185913.165 8638289.652 35603692.97 34222300.61 72949638.49 81746831.43 47266851.47 40754276.18 7761328.262 3586329.439 2495014.678 0 3316041.57 2022989.075 3633112.595 3534048.188 2554541.243 4530067.733 14938753.22 4004999.714 3545201.088 2953776.879 1234392.597 3610150.953 6108953.468 2382347.499 4747256.201 2022389.709 4186121.884 2674429.314 3775542.548 2081151.547 3967502.67 1417598.812 3184475.518 2396052.031 4640319.638 3216308.09 7139466.102 4743699.179 3404792.089 6047022.314 2434521.393 4814763.297 2555553.247 6181098.277 2312165.133 1181472.293 11882194.31 10277751.03 35768288.07 36580488.3 66399223.89 76857408.49 43994914.9 42340061.31 1404608.33 3255519.423 0 0 4934077.656 1339348.232 6874557.136 2656176.372 6531982.123 4744239.935 11278263.75 4282548.412 5211076.765 3961659.186 451009.0718 839466.9142 534518.7754 2020316.481 4304497.422 4722563.874 3011193.069 1456222.182 1339295.344 4842510.783 3961861.618 3877567.109 3749228.684 3473422.284 14594188.59 12038804.91 6261886.989 770322.0006 6769249.183 465948.9397 7808113.47 0 1905636.46 2272536.175 2783189.566 3142872.235 11723871.33 11199840.99 34879721.91 33330312.44 67398515.86 50290716.89 30257898.19 28490554.2 1906356.217 1749582.206 2259867.181 1011465.176 15975956.93 1297028.65 2037985.941 2841622.851 3969144.226 2262458.77 1290909.891 3422583.854 6706480.195 4405241.86 6072880.854 5364134.804 2407687.218 3925893.775 3626045.027 2678863.787 1737475.871 3903356.214 2726652.673 3635209.831 3021704.224 2963664.309 4944596.886 10202118.11 3210900.666 2306220.259 3830157.071 2543632.652 7076439.874 4055664.95 4492578.154 3068421.659 4652610.481 6264817.007 7041052.126 28529625.89 25943453.69 55854349.77 92791784.37 C00077 L-Ornithine;(S)-25-Diaminovaleric acid;(S)-25-Diaminopentanoic acid;(S)-25-Diaminopentanoate M+H-H2O Unique InChIKey=AHLPHDHHMVZTML-BYPYZUCNSA-N 115.0866 94.7 1 115.0947_206.1 1408528.802 2411236.744 1639151.686 1443209.467 1803587.635 2317051.354 2538992.596 2071979.825 2488613.239 2216187.669 1994955.25 2578785.887 2486387.496 4710582.679 6009849.575 5179263.601 0 3594410.964 2654467.544 2140172.952 0 2470009.161 2444335.015 2043614.148 0 2136976.315 0 7797459.01 0 3282230.178 6420809.214 4808926.347 5153524.87 3485404.904 3034788.081 0 2008328.921 4406565.085 2960571.572 2497578.125 0 8147367.647 7102560.787 4693326.679 2427663.472 982707.2159 2191569.461 2456428.395 2422100.895 1345716.309 1267432.199 945106.6332 2947208.816 0 0 5595766.256 4857534.679 3023372.168 3469126.643 3555622.054 2802328.528 2904141.261 2870603.846 1379584.243 1744838.799 2884330.445 1039862.723 2796171.479 1928160.292 2439143.192 3036724.116 2895813.768 2401498.506 2655406.795 2367687.355 3299529.588 5431616.143 4694885.174 4650755.08 4511309.697 6790245.153 8004627.448 6851952.664 3920220.662 3198270.808 3787331.05 5118320.771 4708413.801 3398477.971 3391222.276 3067566.144 2997395.662 2715915.67 4733638.382 3969044.075 2965656.2 0 2269841.216 2995004.346 2230769.481 0 1983520.881 1727362.171 2027674.389 2533363.831 2419138.305 2234189.208 3276498.037 816824.6762 7960818.638 2955774.197 2759931.641 2951591.239 5842604.358 6860165.281 5540902.037 4180355.881 2137106.281 2976148.183 3624088.872 2879380.851 2163078.315 2630503.677 3571971.734 3153508.168 2948425.099 5316604.018 5194896.586 5966798.921 4884712.662 3864360.118 3667964.113 4181506.588 3020981.934 1929127.627 2916361.415 3339339.885 2058339.024 1928479.159 2492036.958 3588393.212 2007164.663 4991016.051 2110442.896 5683504.513 4243365.923 2316770.603 3403199.099 2980099.512 1331678.188 2278874.649 3148551.498 4237008.268 4150957.691 1844889.396 3809963.067 6201640.831 5874982.036 4422035.729 4019554.296 1512702.32 1286900.272 1601254.884 1231641.071 2070092.182 2525964.571 2546774.235 3372930.158 4020366.055 3607131.625 4168226.871 5390107.439 7174388.213 3890276.614 1910383.657 2071619.383 1666561.758 2366961.745 2307677.853 3003158.565 2110181.684 2247674.771 3502741.891 4919434.876 4294170.194 3829110.236 1286320.498 3818290.53 4131729.196 2142652.419 3221019.916 - - - - - 115.0947 206.1 4 115.0947_28.8 1848179.917 2053643.8 807471.5518 1249042.05 2864320.549 3821543.666 3903459.682 4292307.022 7396068.96 5203199.996 5317879.803 8916555.078 6752549.102 4767041.079 7190456.697 6538296.051 6594151.949 6171493.983 6351349.837 5861764.285 9484956.198 21492569.45 6572391.583 9531514.838 3963784.968 4717366.457 17378036.36 10983288.31 7554561.763 3547215.081 10094360.09 9550238.931 8231976.452 21855237.72 7189653.892 8586427.003 8117417.229 8707513.314 8724283.123 8282594.085 10371498.49 13154277.14 10953143.04 10582014.24 4078246.088 4795812.096 2230119.613 3505375.989 4315822.606 838455.3488 554019.0939 577163.4318 2280283.323 2425644.292 4968680.735 5626050.215 3662482.208 9911200.334 3507573.956 7481221.442 5956956.443 6280952.157 5466124.776 7747165.007 8234477.256 6979592.243 9198732.745 8783847.869 18523391.01 8515996.85 8659823.85 8366156.996 4761435.93 4779457.422 10074385.9 11750732.25 8071139.53 11454371.24 10782473.49 11522548.41 8876336.632 8895205.457 10292550.97 10449846.11 8396608.879 8496875.503 10059485.03 11811293.14 10862221.36 10094354.87 10303554.22 27382232.02 5855441.041 5824615.084 1314039.148 1355465.741 1778049.601 3229241.007 1297863.388 1254645.386 2857116.665 2700449.103 9010885.203 16619193.43 10279190.84 8811247.975 10402048.09 10390161.54 8193918.457 30292286.8 9759880.703 8885068.248 7639076.542 7185677.165 7591576.232 8421371.715 8939903.107 15905944.83 6527923.007 7564362.056 3077912.097 2951593.201 6980590.036 6623524.955 6673474.596 10189661.21 8018902.662 6678585.212 7246895.945 5876381.678 7813608.061 9384532.238 8761845.617 7484712.001 9956140.908 9462360.915 13335663.75 7862093.798 8698848.166 8252278.497 4725767.312 4857431.712 1501333.183 1296332.259 3843250.443 2601586.64 1754509.91 1940753.655 3166545.879 3041544.424 4328256.06 7499378.667 4852301.53 6516837.534 10147307.43 6719807.778 2700055.266 2222558.142 7702002.829 6824535.511 6959220.858 9625025.454 3183878.64 2390068.01 1394875.61 8280867.575 7331055.185 4095294.136 4219786.094 7533907.435 9030024.672 6634121.003 8684758.227 7033599.473 10614691.15 10324954.41 9392096.608 10723736.77 7660246.812 13675871.58 18566544.97 13162355.21 11322155.92 24814656.73 10043525.63 5573918.654 6183053.525 3277722.299 2757397.339 5108812.865 8410073.858 - - - - - 115.0947 28.8 4 115.123_13.6 328024.0136 788754.5155 688825.4219 288870.0668 104954.501 117077.089 101923.3729 150256.1365 0 0 113871.8246 158602.8506 109550.3553 123711.7825 174168.433 138609.5854 56716.88708 105268.1389 106961.3991 105156.9225 114639.7565 0 122350.4398 0 137852.2364 78402.06552 83223.62375 53897.32034 155706.51 153161.2321 0 80568.47641 0 149207.5659 97317.70536 0 0 98193.77506 113231.4644 0 70844.16044 82253.46266 0 0 0 71383.88711 236229.8804 614624.8387 113976.6912 218669.0534 220198.239 0 208963.2843 206066.3522 234359.2745 158832.0079 0 128297.9992 220754.3064 167905.4745 0 0 0 812045.3648 484053.0021 378147.5603 322790.4455 252530.1245 195462.2053 201099.8625 295831.6367 214495.5578 251012.1499 196939.0727 232245.6201 199409.238 303948.0543 128701.5966 201704.5111 70574.23432 254667.6957 0 0 107727.9871 119724.9186 0 0 0 491376.4257 0 0 157108.4977 0 128915.7274 0 0 0 999083.2377 46544.6449 51228.55833 0 121123.4696 319488.5918 84267.73581 0 28471.77419 0 154925.403 164854.1886 0 152145.1393 185954.9409 106142.3521 274216.1618 0 242508.1044 339988.5813 0 273131.734 0 187972.9115 118198.8008 271952.8874 0 0 352943.3972 311853.165 289253.7455 0 284424.5012 205345.9722 208615.4549 0 229981.8758 288006.8618 132448.1726 200515.8022 140719.075 0 168851.7144 0 119197.1408 0 33749.50787 0 280868.5777 316166.9623 64484.53999 68816.48025 65102.60126 0 89592.3933 79919.14393 0 116516.4413 99005.6239 0 84892.5688 128576.9031 0 141443.9939 0 116575.4917 0 0 0 140415.9258 194738.1968 72601.61344 107381.1414 0 0 150153.3433 119786.6547 126371.3692 0 0 159042.0092 142510.4449 159026.2624 0 0 199564.3893 0 144664.0144 159261.2831 26526.52365 33614.1511 38674.38011 1098780.155 293642.7625 C02787;C14150;C18706;C19257 2-Methylpropanamine;2-Methyl-1-propanamine;Isobutylamine;Cyclopropylamine;Butylamine;2-Methylaziridine;Propyleneimine M+ACN+H;2M+H;M+ACN+H;2M+H Multiple InChIKey=KDSNLYIMUZNERS-UHFFFAOYSA-N;NA;InChIKey=BHRZNVHARXXAHW-UHFFFAOYNA-N;NA 115.123 13.6 4;4;4;4 115.2098_38.3 0 0 0 0 1432907.405 600960.8213 337988.3779 684399.4097 0 1028345.378 610371.8603 558130.5493 1028701.406 711046.4332 665629.955 2124781.841 1247265.707 544912.2838 595297.534 801478.1386 3127313.749 1381462.566 1007022.332 1420242.778 707823.2682 1455990.584 0 2558513.375 806004.5476 0 1488166.322 7005119.765 684352.5422 1920987.503 0 5561872.526 2316890.562 1857075.648 369223.3411 1614997.317 1599309.603 2083720.062 1647764.791 1678442.964 811756.0883 1492575.151 0 0 0 414326.6173 352467.8159 0 5512079.715 0 1140033.926 815467.4614 566256.4914 759249.1294 0 1634541.906 671657.7312 1565428.604 2594417.462 5186819.265 1876222.693 1173458.072 1620071.133 694558.5146 0 1894962.872 2131523.311 988431.1952 588714.7121 817431.0578 1225650.7 3728570.473 1083004.351 2430063.485 1096988.084 1671496.261 1639285.119 1574300.076 2126673.868 1371859.605 0 0 2357982.366 947956.1869 1829291.194 0 2470886.588 1515085.623 985107.5638 898933.175 0 0 447174.0349 31599.64109 0 0 1695917.815 2931457.557 992027.907 361748.7041 1047332.567 770350.5205 2267227.675 2489953.022 2064213.208 0 3422621.578 3254994.18 1663374.511 0 5175324.614 1769511.999 2239930.313 2066185.439 3125751.169 1262547.252 1069847.183 328232.6282 1606849.491 1490171.408 7236949.385 538562.0586 1751268.01 0 3662439.174 1837405.732 402138.7864 1319104.465 438930.9016 780109.5933 2670494.809 1627523.612 433112.4796 2541510.187 982715.7209 3558549.674 575851.044 881504.9995 2931856.366 2362691.985 0 270858.8469 920161.5608 385466.138 202529.2461 1546430.507 1667075.152 1353354.684 703450.2214 1466164.955 1012366.322 1733581.347 0 0 1855675.342 2028259.424 2379285.209 1094201.667 0 0 0 0 0 649241.6162 404576.821 5284874.829 5477509.856 2299536.817 3040659.062 1453640.759 3041101.41 2597558.736 406292.8215 583443.1783 1301671.965 4948396.557 2026530.076 3350807.84 1158267.962 682139.9039 736295.4273 1162269.894 909092.1469 182247.3493 583172.8027 256444.5046 0 - - - - - 115.2098 38.3 4 115.2302_31.2 961209.3475 5681014.895 9742434.829 2921339.306 1658022.333 772225.6497 1084399.164 1576247.269 4970223.614 3103211.217 1593038.233 3103915.001 2436982.302 373716.655 3008005.725 920504.8488 1467968.169 1932964.661 2279250.713 2858228.983 1132772.559 3136922.254 1216357.615 3747129.523 1968729.426 2136176.861 1220223.493 3320228.232 1165649.163 3699193.065 4071410.945 2380054.118 2001782.9 1450509.474 3688291.202 2851050.948 4971860.743 555397.5222 2355768.355 2602080.197 2125667.872 2638300.388 2987405.272 1857365.265 3855248.7 1377120.032 2861551.001 3672520.17 4166999.451 4225816.417 8128703.821 8071217.348 1489068.925 636757.9487 3181345.733 1518202.113 2279291.799 5234715.865 6845351.132 1747575.844 3459868.353 4476979.147 3461470.485 3547390.815 2776558.011 2442044.675 3398197.214 2223971.267 2866565.914 1587495.54 2770810.385 2664775.962 757421.3432 1181915.292 0 3640930.834 2632319.324 3783822.468 4591914.037 3887655.491 4007099.743 5220183.616 4408443.901 0 2499194.571 1001871.826 2549456.226 3072803.036 0 2313580.771 2481229.897 6974236.64 397154.3337 1825426.477 4674016.168 3246627.518 5029011.55 7716260.691 1860191.016 3307623.357 1245344.261 296356.0985 1394121.027 3041343.112 1132982.944 2156158.447 828396.3947 589264.332 3455942.629 5640028.932 1774791.603 3233551.939 3789706.375 2269210.562 537115.4555 3071644.906 2735579.837 2952304.888 5001929.803 3070654.094 1797332.764 945890.3963 2829818.913 3853541.222 3282309.161 3621928.834 1094090.464 3436765.418 4482706.636 1834603.418 3929530.106 2508368.142 3899294.657 1812136.258 698645.9216 3162921.753 1172260.739 1250946.105 3557644.512 782650.615 2052484.052 1774278.335 4081703.265 2988029.539 4436952.108 3545064.545 3804210.98 3351474.809 896698.5741 2074500.007 2126527.7 2810117.406 1809371.294 1717921.261 2347525.917 1664387.122 1162112.12 1544326.842 3999785.09 2803957.298 4587867.481 2744756.703 4844138.711 2853653.353 9482315.2 2682160.996 3745586.463 1458022.596 417768.2068 2765817.323 2345767.762 4769134.865 2265026.48 2705738.107 4180655.905 5472461.613 3568804.681 4282989.772 4666804.509 1918530.95 3341017.615 4996975.204 2988707.106 1113711.404 866467.8559 1334298.092 1108163.705 4893703.186 2824655.847 1258403.415 5315502.965 - - - - - 115.2302 31.2 4 115.5162_285.1 1336207.615 133855.0247 358499.659 0 491498.6507 452139.2964 807463.2985 764698.632 600460.6457 519267.1043 639802.4681 654374.8216 495522.4776 654877.3166 831428.6207 663827.605 834323.961 556059.8413 672441.9515 637177.8408 556977.4295 379895.27 661302.2392 408942.7782 874883.4765 549356.9866 651742.4597 660374.8537 768543.2727 449301.4504 669451.2171 556947.2643 613914.3098 262383.6419 870113.7707 242824.2387 377227.8443 702861.3302 791985.4743 426204.4724 501854.8421 620739.3721 590682.8777 427107.6226 755611.698 547461.4797 0 0 0 0 0 0 336652.6506 360249.4103 805842.1096 730727.5306 616480.1739 502633.2722 603883.4486 454412.4538 539430.0047 1363655.61 814640.4956 963983.9328 972156.8428 559363.164 804604.8365 858666.9652 385880.5915 482118.068 843391.5336 741242.6415 771896.7819 565856.6246 698763.2761 591930.3241 289030.2921 531472.5403 328509.1507 733297.8303 552766.0844 587778.7225 820085.1124 532764.1877 437719.5272 383375.6095 1093884.264 643806.8774 538688.9404 1012724.898 391907.2533 549314.5099 519626.4547 485778.9325 0 93937.67568 0 0 0 0 510704.3972 1089755.879 454986.4713 357624.6335 591127.9678 744449.1397 917992.5759 0 528041.4514 144815.9012 186513.8176 779919.6127 0 527161.0572 603661.4433 597223.2211 318588.2519 1118854.225 561930.4794 212223.5831 683771.8684 939065.2094 877842.2509 467304.9363 474863.1471 869524.5515 730948.4197 466196.2322 138276.1184 478541.4979 109243.0615 843014.5926 853019.7308 586190.587 507666.443 1072063.362 905520.7623 702545.4823 554393.2255 787810.3139 825224.9486 321116.7906 0 0 0 0 0 0 541897.54 678755.8707 413623.9494 511310.728 772483.1692 553250.568 883848.0541 610579.7532 202573.6585 0 482458.5494 772435.0922 310079.0806 961762.9731 0 0 0 479857.2431 481782.4673 1069295.653 531453.6815 418733.8422 149315.7751 599755.1425 350887.8245 546518.5074 331561.7498 1015299.66 511307.5085 664000.5402 622049.1102 552101.0138 910111.5896 665208.9028 959895.2695 454102.1643 651545.1765 389017.9956 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9864503.462 8231082.228 4462319.341 4410507.815 10446304.55 11966655.44 9859345.011 5628167.753 10019986.35 11367566.01 12742903.65 9612670.264 7404129.513 8274486.984 9008906.538 9881503.494 8779224.031 7224162.943 6638235.615 8113129.28 8452411.472 8597527.588 3313149.92 3060885.033 2890532.507 2791237.776 - - - - - 115.5572 116.7 4 115.5705_274.6 148662.8023 553734.2245 370794.922 334421.4304 348637.6519 347727.6111 241559.8444 188562.7723 298110.9719 366365.1563 518723.2615 530600.5038 141677.9439 166004.5103 216291.1579 299329.4248 277278.2417 313254.1181 559184.0575 334046.8898 157620.8229 326182.6629 455852.2188 392923.4894 176930.909 204081.8661 460032.6659 259907.5498 316103.8346 365500.9834 332652.0004 302512.8791 266553.0424 273957.4652 257749.5094 233984.8946 298421.3538 385988.157 329896.8337 344291.4615 269054.9511 193118.3228 252078.779 169355.115 317750.575 297107.7884 287906.9215 175774.6451 433247.2447 312270.18 242110.1743 219027.9052 209202.3633 243868.8683 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2934979.397 3531370.453 762212.7177 1512718.834 2882446.744 4289609.638 2814744.898 1773006.828 6803688.006 2265146.877 2259320.151 3965559.664 4568595.086 1095942.176 3848995.916 2349842.715 4552172.996 2683210.942 4301314.297 2998749.17 1300059.047 3357852.174 1445954.898 589985.48 3412419.641 3030662.291 2089601.544 4958483.861 4797700.28 3114781.114 2643160.128 0 5251514.205 3745693.598 4414981.759 6249406.935 3707010.982 4637874.017 2359235.977 4586139.418 2939566.36 6712529.261 3484179.25 1968695.697 4111525.199 2143479.284 1989659.662 4647877.228 4470488.05 5271043.441 2430801.539 3432298.434 4097429.755 2726216.903 4375855.281 1495334.174 4068120.827 5051232.372 3027673.365 5035036.18 2768051.21 3538149.254 2561458.289 4795246.573 6321902.838 2906028.504 3622071.989 1637320.506 3153801.048 4238758.229 0 6100614.988 1062093.694 2808484.462 2028160.886 0 4164060.312 2904195.007 3963508.992 4179069.805 3585568.9 6389038.202 3239754.853 1523281.409 2540293.805 5606019.289 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4798971.527 4149542.084 2548377.476 2925838.879 2012083.844 3183083.905 2601862.703 1503789.055 2389153.279 3229974.755 2444757.408 3898533.873 1867162.108 1450674.093 2266640.145 2486248.047 1499912.78 1940677.399 1657813.392 912699.5772 1941647.129 1578585.321 2216583.91 1815767.597 730909.3018 0 416676.7448 242210.3096 665854.3482 159851.4518 887844.74 1523318.428 3836784.66 1839855.673 2698386.945 2305520.147 5474065.886 2807113.442 2955753.647 2299242.561 2876864.358 2642780.386 2327035.986 4224157.816 4044463.797 3045720.823 3327713.386 1462856.253 2797227.366 2806927.788 3768775.523 3011762.668 1567194.767 3549927.898 3401616.085 649910.9912 2887557.266 3858842.202 3750146.223 945196.5734 1599049.691 2371649.219 1091135.893 2619582.535 2796751.15 2059327.973 3537005.234 1603591.857 3703748.931 1904093.872 706064.3389 2802823.054 680081.3592 0 375555.9926 519060.3025 359541.1576 327959.1211 1930373.455 2358504.789 1405323.63 4853532.254 3164663.622 5306587.437 2511206.623 3178891.259 3964095.76 1456705.572 1751395.124 1973363.653 1720871.053 3030864.497 3201747.043 1631339.868 1566861.879 2044795.971 1480367.39 2157909.686 958467.8942 3287152.692 4294513.529 4117867.435 1612579.659 1498273.335 1670520.221 2883597.73 1319926.385 2024346.232 2143438.704 2421266.941 1987729.405 1776792.51 2749566.586 2493065.738 4543008.111 2887553.728 1069799.638 3492648.673 2440461.59 2249184.843 281902.9971 317217.7832 397655.3232 626258.4961 551589.2231 436147.7298 1757940.108 3200984.262 2863898.623 2784647.369 2037000.973 4823390.086 2247965.78 2737984.622 4160406.688 1582094.558 3684897.698 2488990.296 1016353.265 2796776.229 1415862.729 2023904.789 1396823.092 2251527.754 3206996.496 4504148.468 3341395.432 2221012.431 716031.7713 2001060.248 1922517.291 1835039.153 891841.7115 3618230.917 2278445.493 2672429.068 4581166.537 2437856.301 2593515.864 1027909.926 1362802.379 3344310.573 2053459.618 1645757.905 2759649.155 340320.5123 685170.5921 567470.7912 1220856.565 C04584 6-Imino-5-oxocyclohexa-13-dienecarboxylate M+H-2H2O Multiple NA 116.015 209.9 4 116.015_291.6 3180595.044 365484.0949 482192.3956 0 2919371.732 2580922.518 2761183.617 3318337.139 1902713.597 2741500.94 2992471.271 3344367.171 4835026.873 3707981.656 1862659.047 2720074.252 3157818.092 1720269.858 3794576.46 2953890.564 3314675.259 1403994.763 3316078.648 2478299.246 2578293.861 2523809.969 3473751.714 1885170.662 1143698.711 1861722.128 1946139.974 2485396.305 3112174.416 2884421.371 3168167.946 2732116.981 1552564.831 2973638.297 2107556.452 1849703.547 2652285.434 1735421.917 2538417.718 1024805.498 1872197.265 2646966.475 462856.3041 0 53780.24311 411619.9974 634252.4894 333469.7203 2246510.347 3660424.567 1288775.575 2375085.67 2501161.15 3130487.876 2121003.913 2895608.859 3129529.9 2854033.547 3199690.114 3135228.605 2911922.165 2505224.632 2921775.399 3395721.941 2452175.707 2713577.538 2939477.177 3520463.38 2896200.337 2824600.519 1710471.836 3516237.596 3124918.815 2132752.317 2147996.807 2787460.466 2139397.123 1505871.333 2599873.609 2590594.368 2413833.236 2914495.572 3104128.355 3660901.906 2640511.066 2187009.928 3029330.005 2949667.221 2088726.975 2827164.359 946055.9438 735271.4804 141180.0703 318219.1165 159605.8984 704342.495 2850334.388 2830274.109 2895269.881 3012836.113 1027624.307 1849197.92 2393052.317 1912543.811 2407942.723 2976096.436 3151167.356 2112892.597 3036503.74 1341862.972 2763570.463 2970546.302 2720441.213 1697032.636 3469880.337 3634715.387 1702892.191 2647737.432 2994778.816 2928015.341 3429360.432 3858711.613 3628588.621 2954743.415 2923670.96 3672937.571 1394814.428 1643175.305 3536922.035 3370629.437 3430289.431 3442435.051 3182682.104 1799156.421 3185456.987 2548028.089 1565455.445 2706193.141 528508.2988 232943.2046 0 635485.8901 529452.608 389401.7333 1355177.05 2476817.811 3022651.995 2357634.601 3324838.526 2659143.905 2564389.286 3556496.996 2495194.492 2044114.17 2839316.871 2550298.429 2633556.84 3213325.004 2503469.522 1894318.04 2574086.492 2737231.178 4265879.554 1969596.903 3604724.244 2347614.293 2486342.873 3188077.687 2503030.649 3185487.578 1879172.752 2680728.522 3802494.513 2826684.511 2507662.653 3827976.021 3272387.502 2671042.287 2359094.989 2564174.389 2390092.302 3190017.431 1962940.407 809402.6434 403740.4023 119121.6639 701417.1322 C04584 6-Imino-5-oxocyclohexa-13-dienecarboxylate M+H-2H2O Multiple NA 116.015 291.6 4 116.0297_50.2 1043744.495 257539.375 1092127.358 2246089.528 0 0 0 0 2308125.085 0 0 2579533.144 0 0 0 0 0 0 1363330.33 0 0 0 0 1409382.93 0 0 834801.8486 0 0 0 792809.4874 0 0 350614.104 0 673490.1744 0 2206046.492 0 153337.7457 0 0 1347122.604 0 0 0 586549.8021 672756.8241 2166990.669 650936.5801 1379404.859 4424610.662 0 0 280584.1571 0 806151.5436 0 0 149181.4324 1708411.016 1184025.911 69657.872 0 0 0 0 726832.3777 663509.033 0 0 805264.4984 0 0 60798.1077 1331688.395 1172827.157 89816.01142 0 0 1266897.838 197756.8879 0 115671.622 0 0 0 664747.8045 111427.2407 1317690.143 0 136007.4377 0 992503.548 644788.3342 1611073.268 585084.546 569516.1116 644973.0068 588100.9532 0 756154.5441 0 774377.2266 0 641041.554 2144062.629 3182822.863 173439.0756 1209935.325 668320.8289 0 769306.3454 0 0 0 0 0 236640.9055 1549706.263 0 0 219994.3342 0 216871.2022 252609.2456 161890.3513 403892.7128 371811.5612 0 152468.3311 0 0 1027523.498 3546283.517 162688.8664 0 0 1182993.204 2511816.732 588620.658 1604976.056 505031.1991 2563134.971 655257.6062 2924234.37 894645.6446 828304.4414 572130.7569 0 1283295.018 0 353602.944 0 2339233.444 0 0 0 194720.9164 0 0 201408.7871 0 3196370.993 0 520251.531 0 700454.5977 0 1072394.418 0 190756.4589 0 751041.2378 229566.9832 0 1689069.772 0 0 157886.0862 279354.5467 0 352335.5766 864109.179 1565475.963 253660.0318 839636.5645 942214.349 918053.5602 783525.6019 992222.8045 C02419 Hypotaurocyamine M+H-2H2O Unique NA 116.0297 50.2 4 116.0342_82.2 6155294.802 4827487.832 2623114.49 2611222.268 1511449.579 1448998.227 450874.9992 544155.0778 1164294.258 1105960.123 1045813.354 1451532.06 2325121.892 1048922.287 1231545.004 1280198.127 829881.9636 484306.0784 623677.1102 764992.0093 658767.526 831566.3853 952198.5739 736620.4665 1377899.697 1455296.459 970094.5094 683835.4932 1536392.352 707026.7192 958690.9837 704718.4204 992495.7853 1040302.284 930532.6647 830159.7584 1324422.791 1011688.716 599510.815 1212441.729 672770.8493 1439281.213 975211.1843 734959.2718 1335537.141 1529259.342 2547597.721 2476799.748 4743863.912 5185212.412 3119804.914 3282934.133 395184.8053 452241.666 801574.1036 541704.043 694415.8178 693868.4356 785932.719 1726960.752 689335.7184 1003827.157 4097083.394 1103188.07 1221498.715 760213.1202 502314.1264 1486727.721 1311449.563 766907.8743 888999.6297 845575.7764 392085.1003 309775.5111 745691.0463 1199154.721 766805.7617 615472.5064 878158.5169 765499.8993 1203384.047 973959.2359 1090081.335 1039881.724 1937426.502 3527251.175 1367804.4 890338.3842 734148.4006 1579943.716 718818.2629 443821.7989 1323929.386 1209164.206 2711259.961 2627410.829 4505488.433 4867420.967 2975198.483 2973534.909 192756.8671 111550.7796 1538422.329 445008.7764 1824868.932 473951.3769 1397876.115 387737.1796 1054903.887 1525665.083 1629867.306 333606.5186 1131581.979 1288947.344 840001.0683 259033.4142 599873.7316 841542.3703 1513340.275 1430228.874 86966.78823 0 656849.7439 1283111.934 1447000.91 1151203.292 886493.6469 1364011.78 2684624.354 4217405.451 1637098.189 1348638.583 1604035.915 840188.9636 2023855.621 793819.7789 500645.4039 574678.9404 803676.7081 862807.0657 1170371.974 918756.1042 2530263.632 2539269.704 4663491.231 3176201.904 2147452.614 2053857.026 363358.747 403898.5832 827512.3349 616283.4188 805215.1242 494612.2897 985834.0271 979988.5584 1141141.145 2188463.052 996611.9465 1417408.422 1357467.191 1516671.182 1215443.329 926685.4716 911167.6491 2018213.538 950385.6202 409411.2104 392893.2801 1055816.24 1071689.072 1281671.178 714330.7216 1243280.402 1982766.714 1384281.988 896050.7565 978995.7344 1596031.859 968384.0774 1184503.958 1261147.116 939955.1099 1075297.441 1131547.013 1034877.63 989951.9505 2038955.483 2140969.331 3447400.237 7609084.192 C01596 Maleamate;Maleamic acid M+H Unique NA 116.0342 82.2 1 116.0363_273.2 689420.7999 958037.4249 2185370.535 641470.3225 1548730.73 232744.6035 813834.3176 538812.0584 740976.0905 493037.1064 569392.0709 997238.6249 656876.839 754349.7531 827758.0801 1028565.161 991207.2532 867120.822 641429.1508 877552.7077 593386.3229 738302.7875 538895.5455 762649.0006 633376.3617 273465.7263 558953.6091 542540.9586 652630.719 672684.4939 1042452.612 1176383.66 881894.8951 784344.4981 358557.9598 788058.2448 625184.0463 620346.6546 745378.8918 483830.3654 505279.6902 862818.0909 677307.1636 965046.911 886280.8274 986919.1037 769724.2471 991045.7114 633711.7397 875415.0836 759241.9382 748423.0144 736420.8049 487784.3476 497050.3905 869243.5363 1166408.154 713462.6635 192818.7656 707414.678 865640.6203 751009.8165 1000452.333 1013785.012 713335.4676 868992.0517 1251625.077 730894.3228 322586.6138 778421.2698 579967.6107 194961.8356 721314.651 606278.6373 760220.2567 786198.7567 1026345.793 1197757.594 1136642.486 1167634.323 923434.824 1351304.179 1194473.031 643100.0466 671097.6914 908178.9422 840665.5145 329673.245 1055386.445 586839.4626 648925.2575 811424.6202 487646.9759 675696.0066 782770.6443 630418.9742 955700.8014 607459.2674 811281.4699 416410.0524 852645.5351 977096.4804 906084.6629 358961.6821 960145.5524 511400.4501 607851.1161 839461.8359 649800.641 432631.0242 776152.462 1168228.977 829844.6365 1416468.177 1274753.821 1007887.392 709735.3467 328852.68 521767.1804 793116.5583 878610.7635 559851.2474 558113.731 948148.4325 1080090.771 565250.2895 447696.0243 1190643.009 490236.7034 896024.3647 948100.0297 711678.5748 699242.627 586235.729 499350.6566 866763.1226 464663.3238 1031474.835 1161147.939 731979.2578 436168.6958 906110.6437 882237.7666 645449.732 1267392.332 819728.8977 885698.9782 774078.7479 557028.31 865777.2995 1025044.179 303248.9144 569718.223 919260.0863 472086.4166 244960.2052 1163803.181 921499.38 949470.6382 767899.9044 705543.0867 716318.9451 1312240.055 547749.3897 1039694.26 877346.867 949409.503 601463.7914 525310.3397 868644.0146 1095758.348 697593.0702 702354.2767 670586.0008 615724.0048 562113.3581 722714.3818 419822.1409 824481.0213 639965.3194 916729.0906 1000560.071 1126745.142 748155.6923 1013309.023 958576.6333 748540.6692 874037.5333 451124.7414 639924.7955 829334.4545 C06356;C07718;C07725;C09049;C12085;C16263;C18216 246-Trihydroxybenzophenone;Phenyl(246-trihydroxyphenyl)-methanone;2-Hydroxy-4-(1-oxo-13-dihydro-2H-inden-2-ylidene)-but-2-enoic acid;2-Hydroxy-4-(2-oxo-13-dihydro-2H-inden-1-ylidene)but-2-enoic acid;Visnagin;Bis-noryangonin;23-Dihydroxy-2-carboxybiphenyl;4-Hydroxyphenyl-4-hydroxybenzoate M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H Multiple NA;NA;NA;NA;NA;NA;NA 116.0363 273.2 4;4;4;4;4;4;4 116.0527_254.1 1520729.213 1018825.449 705264.0695 445628.162 287693.2109 529679.0159 559005.5464 515189.6613 643866.1285 531970.3368 566821.7891 616181.315 726080.4852 997008.5729 503398.895 375306.7678 710653.9101 540487.2816 815602.6331 318705.2207 592341.0032 538056.5791 782955.9891 816076.1761 528790.1108 759935.0181 541244.8999 820002.8901 667157.0089 1007563.878 670318.5158 582473.4995 498304.7659 634431.1881 755207.6825 539323.1549 543999.8984 557211.7997 1019679.446 445157.1486 554613.89 488004.6989 448477.2621 832158.4262 358489.413 403513.6928 596178.422 450233.3175 440822.6614 643370.8229 297765.753 513589.6384 486760.5982 489808.4533 920561.4693 371795.7369 518388.047 490966.3167 823609.8091 517556.0549 446668.2248 468449.0424 810261.4526 1227194.928 888946.0783 896651.3579 539692.4246 487685.9614 679423.196 813492.3399 820220.3147 359281.8459 629147.1897 492721.5078 673517.938 910141.3169 712353.2025 398792.505 733069.2186 843298.7432 1346388.387 572246.1642 519480.056 270445.1232 350409.1184 829566.3903 653826.2214 498671.2871 596985.4851 419472.1929 381802.5212 778269.1764 708228.488 606220.2574 477229.6354 615646.1004 659366.6519 653429.6643 539469.3991 642568.3176 650540.9496 758986.2413 558679.6496 679250.5786 475729.1132 602985.8753 251493.1592 725465.3436 532661.681 697501.4633 713634.0138 662052.066 545083.7492 361569.2455 605891.5775 444199.5686 334678.547 860273.8737 412778.7436 601045.4846 808533.0933 547523.9954 684863.6546 529465.0688 557595.8507 957786.0467 462005.3823 690866.1678 840562.4935 647473.8666 559131.5156 510031.8581 870975.9631 499969.7706 914823.9525 606018.9834 373730.5564 743489.4459 229008.5789 706723.5217 546215.1129 446142.0828 828080.9693 752036.6781 668334.4473 826769.7781 360850.6478 702218.552 705233.4009 396873.6769 854015.1717 959937.4952 919321.5984 463780.5728 659920.3665 747450.7647 790509.2728 787955.9058 850064.8865 359126.9504 539032.0597 754792.069 941063.6331 656453.0159 0 561679.0978 407156.9908 559772.8033 495388.3426 938388.0357 124500.5625 587454.2349 349468.7575 772381.7641 721971.9738 444314.5171 746716.8837 395961.19 648323.9495 288518.7201 464328.3644 736851.6475 663363.2711 623122.0477 807684.3826 397059.2675 755991.423 785822.6121 695280.8573 543855.9177 600473.014 - - - - - 116.0527 254.1 4 116.0528_11.4 417276.3841 190262.3683 220571.5192 132052.5592 143193.387 167386.6585 166128.9384 175904.9246 173228.4531 181214.6001 173659.2078 196593.8869 191908.448 176153.712 188727.423 195154.0251 195259.2277 174413.5956 154050.1854 202410.9074 193989.1206 179836.1502 2287747.697 169689.7743 145579.5483 144398.593 168040.7287 212445.1021 195974.5352 181929.9077 164326.189 145069.9353 148213.7992 187444.58 159756.0716 186525.497 134919.1978 185649.5069 132193.7016 172127.9263 200303.0182 199011.9753 168146.4547 166355.7433 144378.8785 169090.6606 162840.9662 166132.4278 153478.2883 0 183406.8415 216608.787 209829.3673 188396.6126 253057.9158 175623.0135 266925.1143 436123.7596 320637.8744 357648.1452 338963.7312 1840589.047 303333.0091 524155.819 503645.4526 285351.3671 285668.6902 284816.2205 194190.0001 204952.9898 249304.7187 247010.8492 0 117169.6795 155557.2581 333030.5065 264340.3653 402955.4289 188264.8429 233122.1373 364380.056 365003.9455 220505.407 264667.1005 193796.4836 236219.623 236146.567 180220.6128 147564.1224 237117.8087 166635.7781 207069.3735 155985.2857 178040.5852 144763.3427 70359.14491 142477.989 175844.7304 176273.6038 190981.9467 234455.0304 0 78883.3616 200191.2116 139471.0846 312150.197 243269.962 370987.8862 411133.6031 444577.0936 450634.5707 228043.5169 373334.457 310179.9698 452144.2626 234364.3625 352062.7679 317308.1912 173213.9231 352211.0026 177699.1042 225434.2972 212788.2884 225848.7789 122401.0596 263412.6203 269411.0912 380843.3395 367317.9964 268187.7946 317480.8919 217913.1817 284338.1884 239554.0186 347712.1494 306620.1766 116097.4841 337127.0357 284020.1313 199336.3431 252329.5529 166138.9511 216956.132 292450.8038 260293.9335 151381.9016 106285.7626 159047.5335 341953.6699 181120.5176 182405.8395 260030.9868 281184.8967 266222.6447 288939.6719 313270.2617 304388.4113 504146.7757 350532.8477 392696.9327 311141.1882 246210.3217 275139.7378 291566.9803 181060.3977 252551.2429 167348.9159 346056.3343 231371.0737 374335.4881 363619.6355 306306.7196 379543.1147 296067.6799 249332.41 286120.9472 294644.8424 286896.9776 308075.0737 349323.5396 264432.1776 206634.8474 447165.5557 343824.2969 341425.0295 274868.8528 313819.6331 215311.4609 182054.7946 173378.1811 228873.6795 - - - - - 116.0528 11.4 4 116.0666_40.5 1659258.192 9084289.378 5196497.629 0 2050741.101 2357741.49 1731227.006 1767777.011 4510084.435 2054945.433 1642994.788 2349188.893 2396274.999 1781921.444 1775560.939 1780541.637 1771486.686 1588163.751 1994254.449 1402118.66 2347391.911 1252170.224 1073904.957 1526254.34 2215052.563 2110684.71 2880177.782 2359492.803 1247255.207 7682453.69 1946872.01 2435485.841 2266100.291 1691638.244 912434.055 3958487.468 2660259.944 1881153.377 1581162.859 1983481.282 1302306.89 1710884.987 1504279.027 1735919.325 2350545.609 2088727.1 0 0 1683156.203 7801567.927 0 0 2241206.982 2309102.927 1596925.657 1098721.057 1526224.8 1641701.008 2409664.698 2140455.068 1794932.68 1340167.121 1826489.216 1479322.14 1038902.892 1599095.835 2035767.978 1398011.014 5491409.942 2444806.314 1276230.32 3105748.867 1670967.519 1890497.004 3004684.885 3353890.306 2110068.896 1833874.642 2829216.271 3520246.757 2225558.473 1829888.301 1726586.381 4615136.285 1571268.887 3464447.661 3376437.011 2006081.076 1325639.193 1989397.722 1581044.827 2185723.64 2334087.164 2126665.13 3922728.004 3713124.269 0 5289563.509 0 1717309.403 1743874.127 1857134.36 2177704.507 3564023.122 2330334.15 899938.0032 2009057.599 2567659.185 2258602.607 9567213.591 2587798.007 819940.346 2227041.485 1654982.234 2045083.832 1805170.628 1529165.521 1858677.764 1101953.597 1136704.667 1503895.624 1788809.065 1306222.338 2114012.02 2426510.834 3509881.929 1653472.593 2783333.902 2439344.087 2578188.093 1879377.553 1642020.982 3222293.132 2042927.89 3506805.51 1431307.418 1844990.815 1678544.37 1022775.502 1176217.287 2025419.533 1959259.826 2005262.532 5775861.64 6100428.127 0 9314140.823 3576707.56 1903035.008 2020375.692 1880171.103 1989636.356 1947846.261 1401595.118 1612963.6 1374211.309 0 0 1738264.576 2809236.039 2193783.607 1864598.75 0 0 0 2597453.061 1374308.678 1745757.63 1844851.006 1823349.259 1697783.898 1475070.859 1257889.285 1996335.239 1357184.5 3313383.679 2480942.383 1141355.956 1905853.651 1933234.079 1787124.1 2213942.467 1180894.72 3566503.376 2578887.611 2104132.026 2525140.682 2054312.162 3161946.44 6611152.175 0 - - - - - 116.0666 40.5 4 116.0706_102.6 204931770.8 359998114 158718672.2 159784294.8 37575032.14 40226691.95 2019694.277 10990349.92 7545092.481 17286931.93 15935630.96 12121441.79 21146205.26 10331027.31 13356074.61 11175435.34 15296232.12 3302222.663 3048525.718 7594452.281 5054970.651 23431856.15 6089727.737 5031365.322 41206138.89 39677941.01 5927444.128 1214440.9 9511912.696 8492347.812 6655173.97 5873444.875 14721079.11 6054686.898 7567424.739 3544556.653 10844020.09 6947680.539 2879544.593 7058754.69 8964081.051 13808737 5600355.725 6551519.805 32250391.14 34752370.96 173135702 176110011.2 351399166.5 324947790.1 245045259.5 242901359.1 11630336.34 11544614.08 8710402.302 42202227.89 10520956.69 6587380.15 11074085.37 8921835.056 18061287.38 13881265.8 35140757.23 12601076.33 12973571.62 14650906.43 21776920.83 21878697.23 13121454.06 12681523.52 18251659.69 8154970.524 16025615.64 10655736.47 10585801.86 7879837.509 10579191.69 6778352.625 11123117.07 37240498.98 12314294.57 10514583.78 17063989.04 11630758.47 11925850.3 13764582.84 12521088.1 12158802.83 8481885.53 14221395.07 8229815.788 6160061.045 26525992.36 24829889.97 161396487.8 204299103 325045007.8 335678321.8 245113241.8 237187556.5 7313024.301 7223744.371 4122797.166 14880711.97 15396245.08 7019851.692 14523816.74 7678793.601 16320704.73 24905021.13 47089567.73 10673145.15 13853385.79 33012756.11 5868025.22 12326180.15 4099826.492 8630514.065 11028067.92 11889251.76 11827029.51 11734261.06 8787600.57 9664977.687 13539896.27 7608225.157 9331088.004 8528986.19 31550614.78 44231464.88 11879443.11 18207544.8 10492986.84 4835170.072 11932959.98 14355922.07 7390242.414 11973427.72 11811007.97 8637671.123 24338692.49 20300042.52 176797814.5 204699650.9 298133905.2 246981396.7 187943675.9 203405948.1 5047981.893 5776323.128 5803583.327 6165725.011 51302619.93 3220095.993 5381443.33 4909677.292 7956997.699 15591009.6 8876986.891 7792176.293 19324991.51 12515931 14892107.75 12658490.27 7737319.45 8205850.421 13918302.54 4677367.838 7693592.307 11714910.28 11169344.18 11879390.79 14965884.19 7424939.002 16586955.79 26730709.39 6767285.972 5916514.966 11168705.52 8973745.932 20034513.09 13645220.7 8798463.608 7102347.144 11707239.49 17089242.08 18218576.61 155293819.8 178754404.4 242948496.9 362970557.5 C16435;C16435;C16435;C16435 L-Proline;2-Pyrrolidinecarboxylic acid;3-Acetamidopropanal;Proline;D-Proline M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA 116.0706 102.6 1;1;1;1 116.0729_40.5 2784004.077 4547430.682 2399103.063 6651901.615 4567347.036 4278346.801 2384930.384 2823788.006 10394937.06 3377234.105 2743599.602 4042753.981 4149597.505 2584846.463 3393230.161 2608088.968 3292913.453 2916684.191 3513184.705 2063375.643 3926152.751 1804734.668 1727105.341 2878558.172 4786232.201 4219872.494 5601160.697 3199359.995 1999900.632 7082310.721 3199780.451 3818927.794 4474565.243 2757195.733 6999665.005 4277057.888 4887390.586 3141247.227 2159927.381 3952429.117 1720145.062 3251219.109 2198097.779 2330830.116 4508939.682 4170665.426 3464511.91 1684222.704 4499527.829 4211735.83 13673597.2 3383734.806 3049652.167 3473187.18 3044744.099 2245014.122 2545738.035 2578888.443 4602683.319 3549812.318 2839340.75 2588012.903 3268259.43 2124527.101 2087520.298 2384322.257 3681783.566 2604246.148 8423173.282 4448431.411 1714280.958 4661404.017 2961971.074 3121555.055 4699523.786 5076173.791 3164072.378 3183156.12 4864450.702 5597394.565 3705629.904 2599671.311 2824370.987 6103197.908 2193986.428 4778858.215 5025260.536 2807079.473 1748265.8 3762126.221 2131716.963 3244852.228 4010299.435 3422086.944 0 4824830.427 5348983.939 4469069.023 3625490.633 4529631.486 3213567.102 3070020.507 3739966.694 5873307.584 4802724.514 1892490.698 3165347.128 2094117.942 2380383.176 14177601.12 4356795.564 2402817.748 3764539.931 3053156.084 2651231.661 3113340.204 3043324.736 3302024.596 2423716.657 2720116.5 2868783.044 3063757.609 2782755.158 3383690.685 4435331.377 5163649.451 2237630.222 4645848.511 3787996.616 3686667.831 3619294.019 3110470.956 5521676.103 3289253.903 5442250.157 2490930.627 2879980.533 2448181.671 2328876.897 2399440.522 3579097.559 3680563.603 4862876.08 2414321.724 4247335.042 2300535.461 1625049.135 2546176.396 3422669.095 3502550.381 3591995.766 2845299.818 2967345.61 3313944.219 3198210.725 2460169.298 1916102.464 0 3392534.832 4254253.216 4213404.349 3632523.694 2629768.632 0 0 4661355.263 2341853.555 3424659.697 3404092.842 3242392.604 3252523.082 2569967.679 2048959.715 3847116.578 2746067.754 5589291.42 3233842.155 2251592.137 2957773.241 2786472.961 3080204.19 3292789.928 2396704.619 7084754.53 4385754.522 4255713.833 4254766.958 5282864.609 3799084.937 2444047.761 0 - - - - - 116.0729 40.5 4 116.0802_11.1 4278148.377 4321190.664 0 2959049.761 4241605.04 4958583.352 2967055.146 3245899.807 2741479.517 0 3004098.633 3628163.149 2998355.77 3685305.908 3691888.423 5162648.813 4439936.368 3699467.496 3547944.916 0 3408466.833 4016137.923 3843170.283 3159205.325 4946962.923 5900487.223 3127217.713 0 3441458.736 4279767.066 0 3368018.339 0 2633082.541 2563979.101 3846973.913 0 2805764.061 3237195.71 2777593.051 0 3962903.813 4136815.626 0 5159577.571 5032493.715 3716572.108 2802462.327 2282248.291 1994517.855 1960784.256 2514914.768 2794934.139 2889384.996 2622106.247 2835388.926 2853709.05 2176298.773 2548015.865 2198976.07 1637540.147 2175927.011 1588687.265 14096794.23 6802235.597 2595186.415 3244421.441 3545777.705 2444884.475 1836635.66 1679418.876 1658576.159 2200921.492 1534515.621 1494959.5 1484568.067 1852780.543 1962558.082 2341694.139 1888734.226 1593761.924 1467216.404 2289594.669 2305061.484 2097092.144 2305938.09 1812946.143 1407851.122 1671758.157 2185121.067 1997410.763 1708737.078 1523102.023 1965159.873 1325264.099 1003719.861 1617604.956 2162587.136 2541261.352 0 2950029.496 2663782.754 3349347.987 1986980.15 2791581.637 3616540.562 3636598.923 3250008.754 3474512.12 4020120.63 4444480.675 0 4152346.592 4228992.183 0 3761713.034 3520329.395 3302753.752 3167779.689 3326493.63 0 0 2602381.029 2389089.314 3016113.74 3176677.487 2768478.227 2929998.807 3529118.631 3617188.739 3481050.299 3503821.638 2756832.329 2647118.009 2903154.278 2895987.08 3171464.931 2761590.948 2676869.223 2714269.776 3318524.46 3166717.488 1666260.827 2345922.221 2372335.697 0 2057625.095 2811338.306 2727129.466 2385199.809 2725826.855 2253536.228 0 0 2015474.465 2659221.366 3636076.89 3755040.33 4021448.547 3114661.733 2937379.306 3015569.661 2879562.379 2156448.652 2602077.601 2468764.213 2339016.456 2070868.511 1870273.975 2637213.117 3233625.173 3384173.485 2383264.627 3269777.3 2881685.522 2182433.423 1978774.068 2222409.705 2921223.438 2613356.485 2410695.008 2330296.584 2991491.972 3104163.416 3583725.183 3281543.258 3113232.983 2540367.83 1963788.426 2807766.431 2434652.801 - - - - - 116.0802 11.1 4 116.0802_161.5 5493918.339 4461582.651 3415662.588 3433032.296 3097934.713 4390298.437 4570288.855 4828857.734 4606835.881 3645998.829 4235396.637 4351697.474 4746967.507 4641015.21 5251596.623 6058842.651 4496092.738 5320259.986 0 4749685.329 4127527.222 5247499.896 4899147.443 4940379.15 5087713.624 4931165.555 4786792.304 0 5635283.971 7280308.928 5988914.491 3012650.795 4601987.076 0 3074592.12 5292753.372 728617.1487 4404333.529 4050219.688 4309122.391 0 3801564.653 4251692.146 0 5227398.572 3189428.089 2517467.389 1841038.521 1843180.233 1138975.244 1993840.84 6845777.413 3340679.074 1729924.66 6007386.853 4524351.413 5163468.299 5454098.437 4295533.165 3220779.606 4731027.786 4090748.053 3558105.166 3284170.217 8734441.148 4104213.84 6384495.374 6640784.03 6619991.911 5848122.835 3362781.431 3845883.594 3411181.738 2308231.226 2494219.882 2299337.521 2507351.1 2967428.372 4100420.905 3186575.637 3602027.647 2196370.751 3323743.973 2895022.965 1408564.672 2505431.536 1811390.121 2022882.626 2130983.81 4658915.294 2137101.636 2147778.461 2386942.17 1922238.612 1474083.252 1407571.914 2996792.711 2905863.806 2401756.944 3726900.688 2554256.613 2339989.834 4172240.822 2304116.073 2798282.076 4059460.255 1923629.058 2566917.941 2446790.5 2157017.353 6609268.178 3340165.158 3623056.071 4322259.515 3122191.691 4808073.736 3151303.617 2377081.047 2483913.877 6425173.434 2593157.705 2664830.468 1861168.248 3728481.072 4343522.982 3941845.52 1509131.187 2701772.162 4168382.877 5592268.459 2842782.317 3028155.365 2590821.032 3984152.957 3087193.748 7336017.942 3037968.002 3154221.851 2605694.288 741191.9045 5317895.363 2034782.734 3307274.393 3462241.131 3597034.066 3480799.376 3851885.366 4704990.143 4469519.522 2838275.115 3298111.105 3740848.021 2892738.621 1636130.706 2117306.3 2714871.652 2204462.443 1856402.962 4463640.18 6452523.941 3075653.764 2788450.471 4817323.902 3504222.129 4100277.263 1597040.162 2921725.5 2659218.372 3634788.802 3368769.333 5768173.597 4283673.333 2743778.55 5032148.082 4163391.719 2802639.932 2888085.122 2081160.393 2009414.328 2313422.911 1920146.284 2418325.813 3276880.756 2695875.004 4054327.747 2119846.331 5752840.364 5022053.303 3481920.147 2885158.781 3404061.593 - - - - - 116.0802 161.5 4 116.0899_102.7 3128238.399 5494882.102 2133602.695 2096898.853 488675.2388 436836.459 0 106382.473 0 222848.8491 195833.8968 0 233527.1271 841324.5847 164832.2736 249689.982 153523.4221 0 0 67216.92432 29858.98018 325123.5004 324396.8999 0 483457.1263 467786.0246 0 0 108796.8279 0 0 0 180006.9164 0 77517.2701 0 0 0 0 149829.0973 64571.98658 743402.478 0 0 386217.0623 403106.9589 1992209.258 2030259.833 5124460.527 2168516.846 1164232.765 1147098.525 0 230334.8129 0 0 211515.2284 0 0 0 0 0 395615.7681 236573.2778 0 0 0 0 949950.165 0 195095.2399 0 643906.2401 476226.362 0 0 199236.5823 0 771411.7988 0 209907.9595 0 246592.0553 220888.6754 0 210372.506 0 208915.4642 213929.7663 234516.2697 0 0 339308.3187 325193.1592 864206.5411 828490.1719 1707390.316 3283956.228 1502620.676 1506992.506 0 2046392.926 0 0 1145471.965 0 80783.84774 0 68643.53655 0 230658.845 0 329828.1484 0 0 0 0 0 9129.485437 418146.3979 0 0 0 1908891.447 0 2676506.308 65006.61904 0 367892.4146 208148.0107 1220618.263 0 613255.3913 0 0 0 0 0 0 0 184522.604 177094.6698 1048803.833 988610.4517 2712984.588 2195545.465 1034592.609 1072748.708 0 0 0 0 599932.9608 0 0 0 0 0 0 1407591.058 1423476.038 22322.54675 111650.648 96790.44132 0 170824.4244 0 0 0 927690.0117 0 0 0 0 849924.3539 269520.5446 0 0 83670.38546 0 3185108.695 45121.09897 0 0 287527.1501 122803.6865 158021.8735 950833.6389 1014382.209 2371110.229 4327644.46 C19284;C19781 N-Nitrosopiperidine;L-Prolinamide;(S)-Pyrrolidine-2-carboxamide M_[+2];M_[+2] Multiple NA;NA 116.0899 102.7 2;2 116.107_278.2 10358600.99 4498240.544 10699634.25 5974592.75 10637243.4 10744245.84 13595770.64 22162293.3 9858459.717 5669245.543 14686982.34 9445211.944 10287164.65 12565394.05 7431986.463 9605049.961 13489155.92 13247477.24 17642444.74 27118240.82 10486502.05 16168059.02 5282521.728 13091373.8 15431161.35 15807706.5 1674852.997 14771441.65 3016762.202 15817413.53 20604361.23 20073770.3 14515640.13 13081798.53 25979130.96 17366747.21 16587964.14 12308079.79 1662005.398 12858807.23 13556874.95 8032518.57 16876931.82 16804317.17 16947906.22 7867313.605 14462760.93 9515326.684 10981764.06 26958325.51 13916657.4 0 10037006.69 6960394.066 10955816.02 17430264.37 7016554.702 22690983.61 20436710.95 24179225.62 4439876.46 21027064.29 23206374.79 28513478.48 14993147.4 9523809.924 18061278.76 10958700.69 20367202.35 6313722.368 14674525.99 13020387.21 4897088.116 5580610.771 17128175.11 18793446.5 10593334.39 20792017.16 9701066.374 1188077.186 10939382.89 4127668.389 4099163.149 15696312.37 6637995.045 12285965.4 2191429.652 13110640.01 14098704.96 0 9514658.714 6409383.595 5589763.231 2106693.503 0 11214205.61 18350207.15 13626332.16 8121804.385 0 16493268.18 1784051.199 25343415.08 14362973.61 18842180.3 7349527.272 11567968.11 15693252.63 12540523.97 18643155.77 6540733.959 24820356.2 9098651.697 16669002.94 3592020.545 21877781.39 11912825.63 8345769.6 13639115.19 8850417.179 9342954.506 15767446.87 17439079.08 7196853.616 10617032.99 15183225.31 0 13843318.33 22273325.34 0 6325762.804 21745352.96 5638947.124 15489372.28 7909147.671 7667814.124 13807674.64 12961321.46 9406338.027 5329900.609 5141487.752 8796402.971 13911756.7 13199628.57 16843622.92 18795110.16 16750927.9 17393138.95 10284391.17 15157985.63 21405832.42 15356330.78 18456959.01 0 0 27174361.21 20401833.7 14961285.16 16029746.74 17955931.02 20700941.95 13461644.13 18284826.6 21196101.38 13210549.33 24958776.28 23539107.08 26656941.73 0 11915951.58 18488823.69 15699600.39 21876117.22 10688801.46 9939763.467 0 20101726.89 14674463.9 0 14523592.21 22775609.86 15857036.98 13685908.12 17185848.34 16276274.93 0 18817843.2 0 16289451.77 12117846.8 0 C06142;C13240;C14710 1-Butanol;n-Butanol;Butan-1-ol;Ether;Anesthetic ether;Diethyl ether;Isobutyl alcohol;2-Methyl-1-propanol;1-Hydroxymethylpropane M+ACN+H;M+ACN+H;M+ACN+H Multiple InChIKey=LRHPLDYGYMQRHN-UHFFFAOYSA-N;NA;InChIKey=ZXEKIIBDNHEJCQ-UHFFFAOYSA-N 116.107 278.2 4;4;4 116.107_34.8 9459028.516 7341851.918 4994315.37 6675778.062 3717947.922 5159135.428 4384014.026 6168791.915 22245124.16 3001859.994 2653593.997 6521825.983 4765762.967 3043360.059 3607557.383 3222856.995 3006496.847 3811789.372 3592339.564 3593495.941 4437494.961 2712406.065 2486804.165 3042568.027 5433641.347 5891311.105 2844636.177 4710454.253 3021515.76 4714706.152 3271521.267 3278739.36 5430132.509 5074055.105 93242405.74 3501033.22 3620090.916 6917027.925 3148249.676 2323204.957 2555707.496 3133488.849 3807782.891 3599091.779 5011619.432 5176900.075 5389702.415 5840516.346 8530068.101 14643504.8 9785111.956 9807717.286 2178450.923 2114397.789 8199042.319 1041407.338 12525809.88 14157070.63 87185517.7 0 995609.3832 2840493.919 8999608.308 4517017.152 6846243.966 1025045.406 10634537.82 0 1112163.432 0 0 1730779.01 8530131.092 2318191.686 4631465.219 5659440.47 4896834.891 2147499.394 3359976.508 16420491.07 2811094.716 0 6673857.978 8879035.029 1003358.061 2169379.926 0 4541153.445 2527041.668 633302.0259 5340192.109 4909350.553 2793531.833 9486897.961 9826677.036 10197473.1 13970380.51 21582135.31 16797563.31 17852234.42 6298358.015 12419308.24 7331092.477 4153173.406 0 0 1115852.464 9227368.997 0 39023187.11 771689.8845 5328658.193 0 0 6358241.38 12644664.01 0 0 5425803.362 4824066.905 10520561.44 3276816.075 10376631.02 2978111.139 7637909.27 57053579.57 8284011.172 2467715.536 11806101.96 0 0 6339314.148 0 0 208209.5245 0 0 6010062.034 3376622.988 6249736.477 8164949.367 8846279.235 16456667.75 17391894.14 16991844.94 25210169.15 28980990.15 24468603.52 10084796.82 8194029.91 6123904.519 0 34943209.3 0 0 0 0 0 6872448.883 0 0 0 6977096.827 7478420.523 3643902.741 651652.7987 6541456.003 2139152.145 7710814.452 0 8675436.906 2377845.454 0 1542420.762 0 2121805.937 6000526.621 1878057.156 7287992.54 6429574.213 9777996.604 4050693.217 0 17098824.89 0 3906991.385 18063536.16 23005248.17 18578927.87 28121137.53 20454765.53 C06142;C13240;C14710 1-Butanol;n-Butanol;Butan-1-ol;Ether;Anesthetic ether;Diethyl ether;Isobutyl alcohol;2-Methyl-1-propanol;1-Hydroxymethylpropane M+ACN+H;M+ACN+H;M+ACN+H Multiple InChIKey=LRHPLDYGYMQRHN-UHFFFAOYSA-N;NA;InChIKey=ZXEKIIBDNHEJCQ-UHFFFAOYSA-N 116.107 34.8 4;4;4 116.5241_288.5 2638221.071 1398230.076 440142.228 434439.5538 801213.3424 477567.1584 610690.3903 728889.4609 601963.1917 419437.4449 416869.4324 1305956.678 1086042.98 1169577.208 1476384.328 1339350.417 1231250.209 1053441.486 1214268.02 336872.3734 686410.1776 1346794.275 631416.19 1912849.074 570237.7432 341632.2282 651931.0259 206409.7333 1140830.127 496636.1073 440484.878 1667496.01 1512370.554 274411.3836 122828.1514 145961.2798 304431.5633 1703201.838 356560.114 378830.7649 434212.894 1808160.467 354981.4767 817410.7356 529267.6627 332640.8593 193575.2578 854931.5708 327766.8765 398656.9109 473232.1651 406235.12 951483.9421 557709.5215 724337.0818 891142.423 618639.1993 548306.0948 551318.0002 516540.1957 785371.9466 677079.9438 1125238.444 4802281.118 971560.4478 678937.7547 493571.194 776226.3022 736840.1193 2423804.387 341788.3425 683127.7552 416123.8887 371043.6784 452047.7878 503103.8082 507842.5593 435043.0405 398259.5705 626160.5184 942420.077 1105620.613 740897.3767 667436.2165 1555584.775 1145953.776 920138.1987 359716.9582 431674.9805 351924.2268 415772.475 320386.9243 805814.3847 468042.443 395846.4905 328468.6979 1247608.327 299527.923 868776.0778 288911.4496 323314.6428 244690.693 899660.7724 1217389.012 422796.6893 1015975.984 2127108.665 1703779.251 911406.0751 282249.3023 1272781.671 1048346.172 1528798.717 372076.3916 295083.4248 262126.3569 370868.6127 203916.332 718886.7506 1060488.79 270057.6884 250271.0811 334622.1926 801084.1857 1118025.497 1236743.857 948401.5535 823934.6362 977122.9437 424633.7115 315300.7246 0 956659.809 639448.6999 2440027.185 320295.3024 0 1669572.041 329252.3367 344933.3514 411794.6681 511135.504 214643.4203 0 355372.0277 508255.3943 303480.2166 562953.3461 589215.5018 442469.3996 2045284.992 384141.6674 304725.5756 1324885.922 1149466.065 249738.9324 0 1219055.175 1231862.381 319167.9946 705836.8426 615451.3853 0 0 0 167598.6934 0 469048.6325 0 1101658.656 479186.9534 0 621073.6191 0 305361.5421 1223501.505 1122545.898 664788.6165 557246.5583 0 531703.4132 262967.3983 588722.673 0 1180228.604 382473.5387 201935.1475 74499.05423 607511.7691 1595647.608 256547.0355 - - - - - 116.5241 288.5 4 116.5418_113.2 0 0 0 0 863576.3636 2176685.505 0 0 0 0 0 0 0 1465331.702 0 0 0 0 0 0 1325628.926 3319285.837 0 0 2239143.385 2599846.686 0 0 0 0 0 1154005.668 2151760.071 0 1978889.044 0 0 1789659.317 0 0 0 2522164.912 2360050.4 0 2241123.609 2712256.422 0 361930.7005 0 0 0 0 0 1196638.606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1125004.661 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1558867.26 0 0 1619898.352 1614389.192 1016203.541 0 0 0 0 0 118572.1897 168204.4086 2077785.94 0 0 0 1025603.629 0 0 0 0 0 3944553.333 0 0 0 0 0 1784684.036 0 317269.0889 0 1474347.529 824286.4467 2436856.915 2814724.67 1855838.129 685540.2185 0 0 3386525.871 2470243.382 2109872.143 0 3021162.499 1201942.255 1496651.188 1323492.225 908788.5263 1878024.893 1750169.976 2169545.331 0 0 0 0 0 317677.3542 78121.18079 0 1188172.031 0 0 0 1210003.354 2690736.302 0 0 0 1925015.505 2153687.112 1740276.199 1033718.808 2059608.797 0 2084172.133 0 0 0 2392603.889 876106.9847 0 0 2471337.164 3095447.336 2535194.744 2875646.875 0 2988369.489 1325507.296 1815230.425 2199579.388 1391352.545 658823.7847 1597224.259 1236274.016 1748060.711 0 0 0 0 - - - - - 116.5418 113.2 4 116.5465_165.9 718734.6868 620429.4938 0 5151545.068 1702874.988 1524154.886 1080691.964 1453921.711 1560542.757 1446263.041 1786933.72 1468630.919 1656530.314 1060221.408 1799953.517 1162998.994 2135918.952 1957491.509 2010936.601 2294671.55 1411366.125 740099.2963 1837411.085 612314.6962 2437198.336 1049880.697 2039442.052 3173383.783 3207655.192 1930925.457 3551307.309 3137303.7 2720600.202 3708947.187 3385761.135 3497780.423 3452428.617 3030533.133 1838009.878 2090410.65 2810528.433 1934754.142 692519.9214 1753953.747 771698.4747 1771437.428 4328204.563 3808218.534 3401748.896 4044872.393 3185677.476 4384373.269 1941757.303 2345880.803 2951682.9 2115011.704 2980189.412 2955037.506 2716668.491 1845262.105 2666793.87 1750739.105 1254561.674 1831195.333 2855862.781 1951205.445 2345432.518 1681182.588 2355797.384 2508041.583 2544544.667 2549133.171 1835498.7 2156636.651 1942100.571 1878609.161 2750531.298 1602951.874 1185802.226 1939195.735 2888614.104 1965288.764 1827533.102 1634702.246 1539470.223 2008728.491 2285191.545 1395030.383 675911.8996 995168.2426 1475581.233 101210.7667 1947507.995 1936391.037 3002671.551 2144417.332 3717906.949 3025094.969 3472374.963 3872306.248 2556866.405 1776686.33 2018675.28 2045847.564 1936919.621 711038.4645 1510593.768 3013299.085 2269548.258 2430794.888 1401473.187 630833.8582 916315.9758 2147757.759 2566649.542 2519886.308 709221.9374 1529775.761 1492514.468 2381664.477 1762192.72 811756.4139 2365109.165 1235248.62 3565537.649 1509042.715 1695484.703 1255226.239 2728373.787 2415592.419 0 1971283.187 2175006.859 3271848.92 3143907.94 2865005.36 2950039.843 3136420.139 2373402.742 2924834.136 2409287.112 2405538.236 4216383.702 3981367.923 2755703.285 4667599.239 4509308.791 3664423.165 2847258.479 2495623.885 2220751.51 1518696.014 2360100.006 1392706.968 2151963.835 2400951.874 2195441.89 1716020.604 2396920.826 2329645.246 609096.3344 792153.8156 2451450.628 2392704.631 1125142.249 1511539.567 637122.9059 2745784.249 2962031.916 2885574.124 1363304.852 1699634.956 820626.5857 1191779.857 1158737.467 3440461.605 1893032.115 2179378.34 1213817.086 1235384.823 1341849.569 1256820.025 1498286.546 1825399.496 571046.5606 1398339.673 2241069.81 2926503.907 3845691.836 3737754.354 1551241.199 - - - - - 116.5465 165.9 4 116.5467_286.1 660297.9966 1785327.455 320881.9114 1073090.934 529645.0065 672106.8526 705487.9775 519251.598 478254.7402 618251.9243 549366.7367 509932.8465 641192.2569 616554.7412 667286.0682 622285.8562 631483.6972 609797.5201 479457.5438 357444.5253 505703.7771 380891.1417 747682.5038 816870.9015 386443.4585 475395.8351 673594.6597 630114.2331 818101.4819 988918.494 977600.7497 990506.4374 689388.8966 936487.1828 850736.1357 442535.466 1017089.96 794624.2876 877748.2139 621686.6719 728491.0996 767219.8336 439369.8495 539534.6988 536108.821 608705.3568 419835.7875 345322.6556 548374.3596 431529.1747 673351.3854 689332.5131 816584.5306 548329.5654 800001.8899 472377.9507 587367.9405 1081340.89 348403.1421 884889.1743 896111.856 1194169.672 908015.4108 674795.6479 736950.3396 434805.7072 526520.8858 882959.2824 811676.3828 1118830.843 720641.4009 271594.3488 301035.5702 679536.9593 461789.2474 545662.4368 728196.8372 834497.8046 800175.49 945647.3998 596869.5014 574897.1418 749331.4074 434731.0817 726856.2838 865041.0484 735823.0663 569968.703 372961.0157 737407.5616 539395.2483 759388.0376 741146.9525 727924.9389 324357.5014 591066.7495 231357.4568 477314.5501 502444.029 739771.5107 883015.8306 746900.8741 1040617.978 680597.1152 364050.6628 578256.4717 436125.3371 990392.0537 665661.8794 743638.2457 484594.1483 213426.7391 995894.628 800620.2092 685978.4158 552188.4781 930166.9199 541210.9326 544442.3376 484183.7178 410563.2545 533135.8142 555974.4393 701093.2998 466281.3454 620062.9142 479357.1998 800271.7731 731343.8836 947026.6993 801167.7515 568773.1287 816436.9429 753785.8798 888299.8405 804709.1288 688821.1109 817892.2291 583626.0069 454183.3744 608052.2786 495530.0624 776942.3962 882893.1992 724514.5371 709016.7427 612113.3762 700798.927 470377.6922 749951.8365 537164.935 784441.2027 559356.0667 591887.9859 1042735.864 339009.8422 993419.9537 809591.5847 1001722.876 540884.7336 444617.8619 505515.8144 894955.4618 723790.6358 1697203.674 661894.4863 484644.5531 501378.0569 620495.6348 921446.9907 972842.2373 719914.6886 516660.4246 607105.0813 372816.1936 805751.6996 700782.3385 681730.4067 432279.9591 500424.5768 855971.6846 704436.1435 640085.6121 520227.3201 508430.3477 590687.4808 344264.8014 633791.7058 710606.3571 259209.9759 521806.1158 - - - - - 116.5467 286.1 4 116.5739_89.3 0 326340.5825 2240529.067 2102387.386 0 0 0 0 0 0 338879.2861 0 0 0 0 0 0 0 549736.8253 0 0 0 0 0 0 0 1205476.24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1823782.157 1673738.408 700473.9637 129427.4571 1329311.43 1397951.386 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2509062.748 0 0 0 0 1776217.451 0 408719.7924 0 0 0 2020151.064 0 956820.6998 941567.6936 644958.3331 95661.71848 1739247.801 1396273.426 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1192551.46 1199752.622 0 0 788145.1806 759930.4464 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1721895.59 0 0 0 0 0 0 0 0 0 1240750.568 0 1986045.442 0 1225308.63 859118.2752 2895654.77 1511328.98 - - - - - 116.5739 89.3 4 116.5864_77.9 0 0 0 0 5226797.604 4985187.812 642777.1883 444444.5914 985222.9509 625471.7103 604759.2734 678270.8059 932254.2458 682314.8967 357526.5229 514668.6993 831416.8898 132117.6708 508010.7759 383217.4029 990791.6813 1010342.235 566340.9877 746754.7432 4685557.722 4508150.093 383232.4024 2049188.971 0 903996.147 0 1120276.892 1071862.26 0 585076.2623 0 0 848016.6999 592698.9985 905131.7231 0 1113627.507 0 908070.4675 4077084.397 4186241.158 0 0 0 0 0 0 340631.8507 287002.4014 0 0 0 0 3469463.886 1299003.109 0 0 0 0 0 0 0 0 0 0 0 1809524.067 203343.434 0 594167.4491 2335896.174 0 0 493294.4796 317082.3725 0 760309.3103 0 2176327.227 0 5630788.522 0 0 0 0 751924.4061 0 2011549.249 1943498.02 0 0 0 0 0 0 421399.3425 397130.7204 1533691.938 0 2087058.693 385610.1711 0 0 351203.7518 668298.9834 995035.3341 0 0 0 0 0 0 1266752.46 483501.8605 2501232.121 327379.0937 370289.4379 0 856616.561 2739312.348 586479.7992 0 334040.1439 2446100.051 4118765.875 775454.3165 857182.6416 493665.8824 0 2234240.723 383707.6951 1826052.333 3715795.916 1232195.845 574354.4946 2377326.417 2576025.76 0 0 0 0 0 0 77512.8427 0 0 2598643.356 0 0 0 384381.1094 0 1722386.71 535254.8769 210259.3679 2666700.404 1890360.152 672000.4812 1109713.857 0 1708600.673 2543977.949 724486.4947 328097.7288 0 456113.8793 0 0 1360163.318 1793877.615 469305.2335 1541529.827 1807761.538 0 605379.8897 0 2918367.74 787390.2615 309172.4287 351767.1836 2261769.879 2349271.594 0 0 0 0 - - - - - 116.5864 77.9 4 116.6017_48.4 5611808.344 1769235.562 751374.5824 3648278.672 580358.5951 1083223.316 1723279.385 3609319.655 3113880.727 1302960.018 2415642.98 0 2638604.976 3170055.891 2904828.141 0 0 917876.6665 2759575.895 0 1139011.625 1861552.719 0 0 1683497.191 1254511.534 0 4697778.601 3213009.385 6983139.667 1836271 3138436.095 0 1879273.36 0 0 0 0 2378719.435 2485388.057 2926061.992 0 2039539.776 2180079.036 2884979.575 0 4232407.979 3660521.064 0 8688836.109 3325568.876 5160094.411 1091984.782 1752397.67 3556434.242 2781149.253 0 0 0 0 0 0 0 2298045.571 3767638.412 0 0 2674516.24 0 2978849.453 4016189.394 0 0 1311024.172 0 2857211.196 2318849.812 3297952.008 4271408.794 3094425.928 0 2298663.252 0 0 0 0 4475450.025 2979384.61 1387507.905 0 2292876.551 0 0 682243.7081 0 2223894.398 5211696.455 0 3663668.417 3507321.164 2174387.45 434581.3192 1393812.006 2237502.192 5629091.094 3020027.432 3737928.117 2493365.926 2397715.385 2592449.905 3059810.26 3491606.876 3512828.207 3337895.359 3380549.079 1797797.952 4742708.135 9901426.701 795435.5486 1996898.221 2438308.169 2280020.468 2404541.75 4078555.233 0 2555769.592 5739386.506 0 2130930.629 0 0 1986312.9 4465641.974 2776771.938 1390029.991 1393484.201 2550954.098 2472943.958 4103886.592 2984486.544 0 1939439.261 1702234.243 3723531.697 5087446.11 1190181.792 1749854.392 2560174.934 1272806.457 1428127.367 3041672.706 1617054.602 2804527.918 2516781.029 2100842.563 1959740.977 4699711.954 7451876.767 4059662.847 2734452.252 2062123.394 573492.1682 2266083.126 7280117.599 6360340.607 1616529.373 1313136.942 1440033.956 1101467.862 2825121.527 4670137.675 3372370.102 2715928.665 1427555.794 3645878.74 2716134.915 3119813.578 1769972.874 2993989.011 1313805.239 2796397.579 2622695.035 1486640.751 3816175.087 2033463.465 1502501.729 2409444.005 3285073.763 3510940.735 0 4992599.52 - - - - - 116.6017 48.4 4 116.7103_79.7 2133653.095 0 0 0 759661.5394 362632.5147 631411.5384 1504111.358 797984.9101 718981.5757 962898.5517 1140727.352 1089249.643 829590.7517 690867.1279 616892.7195 0 188823.9496 941146.5886 385050.7915 533033.3244 2197017.153 854246.0316 704576.7585 406896.0795 514984.1797 1229493.475 688503.27 1044285.303 0 581222.4953 1057123.529 393635.5633 423232.2189 733296.7935 0 858895.3246 1120298.329 0 938934.5466 656456.1376 1104823.536 979991.3492 1106754.858 605094.1069 773298.1493 0 0 0 0 0 4576343.33 300469.0828 339559.7693 583368.6162 450814.9555 1054457.187 607631.9405 642633.8554 2900183.116 628820.5135 1061120.082 419931.7004 1628102.224 519841.5026 835587.2627 464888.8853 377792.1034 851466.0055 607624.4684 538199.4116 563740.4576 930400.4997 328416.4423 770678.7527 743300.5148 1162779.591 522855.2321 668107.3416 889462.0358 623950.2893 655825.1486 371574.7297 693642.4722 614368.9335 2505445.109 704874.2186 560565.7676 553212.0186 800172.8279 563875.266 478951.2958 471843.8133 502800.2323 638135.2104 0 0 0 0 0 587375.4177 202936.7616 867101.9888 715764.0316 226144.8663 520748.7542 421341.4093 971961.634 787247.4461 0 316877.7352 464546.8549 736563.6654 543520.8128 669716.1922 1438666.223 1432656.06 1808712.441 848739.2232 1618921.754 226869.6634 192344.2671 634368.5984 247302.5196 485699.4657 690810.9467 413827.2456 1211042.241 1518637.009 945788.2572 670905.6982 518283.2232 230397.3102 330477.7 891167.5887 830844.6166 828898.7314 121794.5164 2083179.92 750808.5429 392808.6599 497309.224 0 0 0 0 0 0 357960.8463 384923.8704 623256.9759 958327.3894 427221.4998 676831.7183 508022.3055 546756.3326 3097425.063 655551.0697 601513.7454 352359.5704 702434.0302 637080.8663 0 0 0 621068.168 630010.494 350237.1511 332220.4766 594986.0486 732940.7904 645324.353 0 632924.2941 1736768.058 948120.1619 837818.3562 446223.5653 1487091.577 819588.0566 1255192.998 818530.8705 757051.1219 694066.3165 428195.0717 504763.3608 513659.1646 0 0 0 0 - - - - - 116.7103 79.7 4 117.0547_245.8 391661.9421 289234.2739 0 0 0 604784.0436 825524.2983 578897.019 506959.0902 437347.6566 378306.0031 644395.788 497772.9975 697142.4791 856026.1923 373003.0193 438199.8578 927943.9556 723424.2511 701615.0847 540879.457 474640.9167 299796.0429 724069.8245 369474.0504 468694.2932 798238.255 557908.0099 580722.1382 908137.2547 1015046.092 781620.6095 569427.2276 913011.5136 536723.699 1129270.875 886984.7114 607146.0357 633667.9986 1091592.122 1075137.458 951029.9042 732633.5479 832926.7078 1270726.04 691517.123 697408.4985 399698.8754 615567.3573 646305.5005 372086.6282 1103802.413 525061.6366 552423.6946 1360650.244 928298.9304 1043035.506 1042565.599 761924.188 1005441.707 839807.1672 1354058.568 1126334.494 704892.3721 673815.0579 511639.9038 597327.0128 589113.5629 600463.0901 510850.8356 350319.814 900534.765 314681.1951 548510.45 380529.081 401911.4589 693470.3574 559319.0255 624962.7923 701872.0585 747184.3362 316588.5907 486115.9997 617289.5728 357848.419 616494.3739 329544.3838 555608.8181 360321.2895 552718.6935 705348.9354 581762.0294 441004.5954 931154.4341 681967.5606 415393.4177 640802.5792 435663.8512 512524.3779 520691.594 337994.0267 803109.4928 575220.9297 1098069.956 551363.6831 438290.6495 563452.9339 1004585.527 560700.3202 744308.1098 454921.7412 759430.9304 602968.0475 744993.378 486522.4046 407553.4769 776765.8315 596417.3226 490813.3716 1113196.939 561994.2322 368720.6043 574728.2631 707102.7018 508703.374 434608.1371 1027162.295 895110.6245 800613.6182 527646.8201 628772.5 885110.4768 1060860.386 1041211.995 759932.6784 683538.7092 334895.3734 709878.5866 716064.5415 805236.4351 861179.4438 845851.9131 0 0 232722.6824 331082.7405 420152.5766 339914.0694 556838.4933 701691.1677 479356.8158 705734.61 386922.2852 956099.5538 674681.9824 677666.6749 930254.2326 819547.1046 1013404.129 460218.0628 980230.1981 590259.9958 363983.8582 704785.4695 798705.6038 590911.4278 330084.1547 803860.1803 667191.8979 819723.7934 785034.6955 585276.7488 543220.3149 580092.6089 817838.3059 1134194.276 824944.2392 379692.9118 479656.599 1060260.206 904529.5854 536985.378 788785.6159 518766.7208 542033.2842 688236.5389 564633.2017 749591.9904 771840.4321 586824.4183 458792.796 C00141;C02233;C03273;C06255 3-Methyl-2-oxobutanoic acid;3-Methyl-2-oxobutyric acid;3-Methyl-2-oxobutanoate;2-Oxo-3-methylbutanoate;2-Oxoisovalerate;2-Oxoisopentanoate;alpha-Ketovaline;2-Ketovaline;2-Keto-3-methylbutyric acid;3-Oxopentanoic acid;3-Oxopentanoate;5-Oxopentanoate;Glutarate semialdehyde;2-Oxopentanoic acid;2-Oxovalerate;2-Oxopentanoate;alpha-Ketovaleric acid M+H;M+H;M+H;M+H Multiple InChIKey=QHKABHOOEWYVLI-UHFFFAOYSA-N;NA;InChIKey=VBKPPDYGFUZOAJ-UHFFFAOYSA-N;InChIKey=KDVFRMMRZOCFLS-UHFFFAOYSA-N 117.0547 245.8 3;3;3;3 117.0552_31.6 7082349.84 11889438.72 8835293.44 9047431.176 474895.2807 0 0 0 0 0 1357551.796 0 3115297.758 0 1052692.122 3002611.005 0 924495.0804 98554.65075 817619.186 320377.8516 0 2196089.337 0 166436.3232 0 1354820.381 1378601.065 924442.6562 87617.89334 3070419.59 687493.9287 266889.1064 3831429.982 0 1939245.821 713970.6318 1348909.84 621991.0517 3743269.141 305304.9404 921125.7739 327783.0553 1362700.081 296825.4234 0 8377392.25 8657367.653 11489829.4 11879776.43 10538642.33 9983157.257 496332.8622 0 1921827.349 1013563.109 412712.1061 272292.571 1622188.927 2849098.624 1582235.764 1202103.214 115137.2262 0 6989462.883 6704084.888 4515811.418 597483.8279 0 2480803.446 2594922.379 2376028.878 837277.3672 2650838.914 1286778.651 4351567.478 0 0 0 0 563060.0132 0 912118.5133 1969536.621 0 5379969.926 582019.058 0 584693.4473 1206629.396 2916553.206 2092034.711 0 554354.9629 8185679.19 7691575.47 9935975.326 4685382.891 4740209.77 4177933.934 666441.6841 534985.0815 660712.9619 2755945.014 1367788.46 912875.7178 2249302.031 2184482.219 719811.8587 1186499.604 2098488.493 406475.4701 671890.2595 2084257.566 178873.7232 468705.1768 466909.7038 833676.9509 3599287.627 376959.6039 268660.3305 1074804.986 876894.3816 1238218.65 1460733.568 901849.2458 615662.7937 0 920335.3996 1341687.969 2444169.906 1840906.62 2034552.866 1094388.161 1318312.944 2307275.039 1760008.413 1204348.284 1659691.262 374584.1005 782738.8393 3496211.28 12641091.56 16640035.71 13617980.24 8285624.199 12366806.78 17359925.09 3232600.807 1666112.112 387584.7618 999468.1124 2242169.076 983784.7026 0 521676.1368 0 689620.0638 901014.3106 729215.9533 764685.361 1691491.981 2993938.823 475455.6967 544732.8555 1176973.447 1726949.312 857505.2951 972232.5793 497537.1856 1834869.206 480220.9476 997686.2078 1211191.418 1075142.701 1356001.491 1986054.373 1191303.742 487965.1295 1062973.365 558011.694 2410217.928 569128.1454 1035264.891 662858.2508 879839.4867 710332.3352 6448774.004 4212849.633 4728207.825 5208594.614 C02724 N-Methylpyridinium M+Na Unique NA 117.0552 31.6 4 117.0658_11 802958.4275 567796.7454 256455.1211 353640.6056 538769.1154 327771.3569 381330.1044 232913.4941 162806.5496 234251.11 313186.68 363440.1686 85558.78229 369508.528 240841.271 255648.5833 279891.357 255502.4788 269237.8432 271358.2903 301150.9716 133480.5263 206699.9852 209830.0218 285090.0471 133033.4519 157122.6484 343878.6639 271357.5172 341035.6826 215152.9135 381474.1474 514089.059 221784.0456 170072.347 186825.3995 134693.6829 379717.5442 194971.6889 247367.2697 261041.1774 269038.6567 206879.3304 245667.6137 221454.4732 226537.9804 84434.78298 119693.3684 279432.1716 225048.6344 130050.7706 96212.63101 173132.9298 293615.1671 260575.6095 378318.4114 410663.6594 266747.5299 155152.0768 252310.0497 159065.9161 286486.8385 231768.6939 873849.0861 460354.9903 371636.4695 358948.6242 337541.9016 254897.6444 253586.5208 249109.1063 286794.6155 260978.8383 417117.84 175360.4538 310260.6399 346780.5659 380394.7245 257400.813 277905.6262 336743.6347 223981.3383 398679.2593 386201.5339 287660.2972 156369.6387 323165.5358 101822.8663 182720.009 256771.7131 209994.6552 222335.0308 213160.6311 238792.1201 223151.8841 100241.1385 172524.3064 335438.4687 263469.2142 159135.849 287704.4589 323353.7141 86204.50487 315187.5168 115453.4903 191527.1466 251929.4138 411989.7207 134745.193 311461.2962 387532.1121 236635.3943 229672.3163 255869.4772 358857.7023 414496.9969 311920.6321 372115.9547 347238.776 260618.2477 309657.6318 170613.9718 266488.9827 179371.7873 339729.9322 179973.144 281478.6718 432592.0728 130663.1088 143852.3797 861794.2138 310192.4416 208240.5627 266665.4943 64192.08898 296144.9592 310779.5963 213434.8728 175193.9405 201710.4453 372796.4373 248109.0537 258614.9425 134021.2926 151816.5016 342671.612 194305.8393 218279.2416 304944.9359 196289.3264 351694.128 222734.0972 187983.5918 177051.8519 264342.6736 224839.3196 18661.00918 209104.9089 199759.0187 241376.5255 241019.7798 386714.8953 87655.33776 272017.1705 374963.4394 214737.1661 211198.3808 252837.5086 337298.8061 470332.9758 298193.0895 270145.0783 354497.8011 433508.2693 330737.7881 288909.242 377886.9678 110209.2778 93442.23178 51973.72148 276511.0378 267829.7567 235833.5722 350949.6153 345505.3663 308393.0073 287155.125 142533.0667 162477.9222 223829.7153 591618.0397 C16622;C19283;C19484 NN-Diacetylhydrazine;Diacetylhydrazine;N-Nitrosomorpholine;3-(N-Nitrosomethylamino)propionaldehyde;3-(Methylnitrosoamino)-propanal M+H;M+H;M+H Multiple InChIKey=ZLHNYIHIHQEHJQ-UHFFFAOYSA-N;NA;NA 117.0658 11 3;3;3 117.0659_252.3 3508175.327 2287964.366 2358199.643 2168124.869 1607842.648 2050230.604 1870228.786 1481704.288 1030583.47 1105541.924 914585.8216 1564050.852 1428772.845 1208569.456 1631088.468 1463432.492 2347984.453 494215.3072 2004890.794 1005873.165 1289588.726 1194658.789 724450.2751 1646308.714 1378046.275 1229198.961 1212373.548 1690054.219 1525837.572 1292512.394 1105882.508 1275521.732 586282.3476 1512256.24 1752340.987 1221964.721 1055669.271 1317688.966 1182326.394 1317649.657 885226.3007 682174.9442 1101305.702 1044780.672 1505481.543 1310815.74 1441112.74 696527.3096 1183246.772 1270408.637 900513.3006 1245227.476 1743103.604 1030254.425 1198134.099 1187208.307 1402966.123 1468441.567 1356599.178 1456231.587 1134516.115 1185209.469 1148677.806 1168572.794 4208979.221 3065134.808 1631742.822 1936264.438 1762333.079 1054122.376 1864080.417 707903.0376 1832111.656 1476450.136 1231429.863 937845.5332 1560831.493 780838.2036 2242906.731 1707600.67 1597889.303 971916.2925 1950687.047 1686334.714 1167364.756 880232.1084 858406.6732 942754.6973 809618.7667 1420897.618 746784.973 1267818.424 1324859.151 856612.1445 688160.6351 948231.3864 1210794.076 1962023.162 2236151.195 943999.0993 1099708.816 1843928.018 1700558.399 1415703.782 1789198.472 1799858.92 759432.3433 805657.1705 1405383.86 2157175.789 1174967.043 2166349.365 917743.3825 940865.4115 788933.8497 1661538.099 849579.9262 1889681.924 719305.5667 1079298.804 1353636.5 722384.8453 716541.017 1691484.728 1003740.388 987397.463 831280.146 985115.0913 1984636.981 1508026.325 1480046.869 1956789.561 620544.9155 1628016.879 1540175.12 486925.329 1469626.571 915833.4323 895222.6688 1241981.34 1470510.251 2258069.186 1995930.406 1555457.066 696777.8174 1392764.867 1651541.919 1375599.74 1872719.551 1025164.963 1596138.778 1254912.461 1618126.942 856774.7974 1323310.206 1942746.384 1848498.627 1015008.991 2096010.529 1205015.153 1187620.474 1907006.582 1166425.974 725224.8186 1371092.215 1216066.379 1330320.337 1198205.758 1514675.122 980965.4325 2327570.024 1421625.92 2137934.563 1155141.289 1581407.881 1790085.911 1101931.593 1652392.238 1210629.901 724483.9024 1467125.106 1186319.353 773659.3421 1242564.998 774853.5016 1637633.013 1667423.507 2152142.864 468801.1649 518409.0906 964083.0941 C16622;C19283;C19484 NN-Diacetylhydrazine;Diacetylhydrazine;N-Nitrosomorpholine;3-(N-Nitrosomethylamino)propionaldehyde;3-(Methylnitrosoamino)-propanal M+H;M+H;M+H Multiple InChIKey=ZLHNYIHIHQEHJQ-UHFFFAOYSA-N;NA;NA 117.0659 252.3 3;3;3 117.0699_13.1 1036752.133 7021252.415 0 3247858.018 328502.4279 355667.6434 180564.7609 287812.2179 313169.5251 311040.7691 329921.6916 196825.0536 287669.0918 348098.9808 225606.2265 319807.1708 300341.189 289916.7011 337827.105 267129.2461 361375.3881 301251.281 360263.5803 310624.5038 463396.6512 367947.7481 270565.5271 312762.7458 243386.7803 329303.4317 290506.2243 243474.3857 341009.9162 275708.161 282906.8719 289502.1098 308741.5451 215019.6407 0 307335.6733 288970.8973 398919.8937 240575.8736 295980.7265 329075.7692 462025.0962 143001.7019 0 6641763.559 6288739.284 181148.5202 216249.4425 347104.4138 553900.5062 480226.6447 510457.5407 480449.4213 341628.9414 419637.9353 274187.8392 295749.6207 446539.8361 386071.9091 457104.2769 349418.4527 365436.8935 219005.5836 393458.0453 359312.2632 322809.4973 307148.0358 361336.0408 366360.2085 361196.4699 367471.7907 336826.3999 402610.2897 263388.7353 280240.7669 319862.0214 349101.3507 329507.7485 394902.8338 326127.7563 257404.4427 229216.1126 244308.5544 353952.2052 293903.3742 253062.025 295292.181 270501.4813 254475.3717 380517.0654 410473.4209 752595.737 7603253.735 6118236.659 842495.4384 2217779.509 364801.3057 302446.5988 230834.1418 215094.8623 312119.3748 408873.497 303299.0941 344409.8171 342770.7318 282824.6003 352562.8501 340208.6147 309028.5894 331336.6784 278853.5325 217288.2654 213929.5835 290303.6169 258013.1746 310788.7981 294673.3234 216321.7715 296285.334 234534.4631 311627.7561 202813.6572 280297.0389 352478.4199 327978.3527 247851.2736 301505.7546 328590.3824 252639.9247 182795.5138 299876.288 291507.3702 335853.5143 325848.005 205759.0944 307818.7799 359703.7898 336906.2195 798979.3462 919464.4017 6810638.489 5348996.857 889160.1509 1431604.954 120569.9007 208732.5098 117527.8881 224243.1725 184134.9428 216391.2198 166953.3203 93603.20699 184854.581 251730.7208 256771.3052 3994482.565 218338.191 82777.1191 144637.9553 195124.4903 193335.0915 227656.7788 168650.2536 249730.4174 135969.3969 238708.3164 236846.5382 211999.2795 148487.5696 142766.4804 82344.92059 198213.9478 1140292.767 113750.3069 160130.6097 195661.2753 232149.4962 201107.0459 217636.9074 124789.7235 193099.2524 240778.575 363653.8587 505949.851 1692804.54 6082741.449 1221991.446 - - - - - 117.0699 13.1 4 117.0699_259.1 667077.1033 953316.2223 718324.6132 427404.5182 849536.4334 1207118.779 668152.0963 1141572.93 763496.2054 988004.985 1235483.424 789628.5459 567516.4599 1226043.133 983985.5432 593951.7134 817205.0702 950450.2375 335962.3415 481003.4588 483536.687 769979.2403 980112.3352 999099.3606 638481.4185 494607.9338 811171.1822 995263.9546 663935.5621 941176.3243 1087505.195 1208455.029 583204.7675 486296.2296 788691.2067 725341.8493 834504.686 431678.8745 890683.6099 633772.5884 892649.3114 1042236.611 606768.0674 1080907.262 594323.2668 426162.2764 344926.6269 749828.5614 899607.3576 1256303.304 856074.9733 1427229.245 931172.0002 699848.6665 1499837.363 861323.2501 624761.1964 938758.8263 1098878.893 1254927.124 928132.3002 621087.562 1376607.824 876394.6445 884190.1274 363088.647 908185.3443 873089.2654 1038285.586 1051908.806 717557.4195 470467.2748 620261.8543 428562.2935 511727.1721 212623.8172 1069557.352 499620.9346 664865.6764 842997.7648 511685.4407 685829.476 492532.9736 673569.6925 974168.0497 731180.0028 884550.7373 502390.1771 614233.424 326220.1 227612.386 643162.499 498025.2674 1120429.48 729586.2469 374498.1937 612701.7873 829294.1821 396368.3089 1023048.613 692378.8896 955194.5832 694866.5487 416205.7518 421499.7934 803702.2722 710965.269 1144470.717 884235.8736 954720.9663 995896.7029 945169.0532 721261.4372 960035.4333 650442.302 865626.5155 1074046.901 170574.3103 895379.7012 499821.9058 959889.0504 621581.8821 802775.8894 917483.5267 545076.3651 978833.302 829810.3523 1063952.434 1113551.574 732211.6478 189847.498 497015.5234 914377.5699 960203.0929 692994.6342 324691.7271 634984.0072 810885.6751 336781.512 1030962.654 718423.1399 422416.3889 932726.0769 743835.4754 641789.1122 572289.236 801231.4712 968916.5256 607005.703 676151.0009 819907.1771 947302.5046 872510.1941 833352.3283 657797.8409 1192231.416 552985.6472 954576.0143 915241.1415 1479787.036 503560.8878 611429.8928 799128.5305 951935.661 873441.9389 859303.5106 925695.3673 949872.0552 1319545.615 342483.6003 305345.0885 401580.8049 1165483.21 640593.2592 638674.2091 579244.6249 775454.3456 919436.2057 886971.1684 914052.245 855094.1875 663628.2524 680251.6613 494959.8262 706840.0686 682261.1817 626121.9595 173536.3882 319939.3097 1010006.225 239286.5948 - - - - - 117.0699 259.1 4 117.0739_26.8 17294617.84 22484155.21 17638146.88 17374540.91 655591.881 1818811.167 854467.6904 517290.9449 943633.6956 492240.1034 1719529.541 458129.1532 485074.3029 528681.0704 1271284.026 1140775.774 2276700.181 589749.3085 590196.9024 854032.4876 1515871.558 1567260.895 890512.6507 500274.5394 479636.9227 509156.1164 520888.8914 558090.0094 811427.6222 3695751.214 1458241.448 489090.2565 609169.3183 2853962.474 498475.3133 6838171.328 1901025.559 423209.7524 1540015.579 761739.1417 492365.0251 531850.136 3061575.467 544987.9006 617183.5241 458544.8844 20529401.09 20738873.25 26279851.94 10502056.96 23264622.83 23644841.89 507158.3111 700727.2731 338667.3195 1515871.735 1711133.746 295739.0009 345625.6318 4576638.464 1147172.524 281035.0311 172747.2068 469948.9654 1550260.189 139773.0572 163189.7122 2407156.24 1934638.546 191770.8536 118719.2951 4739138.6 171352.6282 159198.5245 3014683.462 4296027.13 6790561.945 504783.8396 254371.6497 4401885.163 251941.8581 742582.2122 273756.8063 2141247.16 1064914.259 1831844.126 1672739.523 2040617.94 3145041.821 3571940.244 4231159.501 3229571.636 1455307.058 2351155.248 16001730.17 16505518.24 28920309.16 26237476.71 17329086.83 16056249.64 0 0 2912444.881 3565759.892 4966095.252 0 3450911.824 652834.6407 5736916.708 6914848.052 2354934.052 0 0 3366680.101 0 1895644.437 1554656.138 3291283.814 0 1616219.626 0 0 1915874.027 0 0 4985193.172 0 3399484.543 2910232.57 1741099.241 3072192.162 2420116.485 4974451.205 0 3750441.351 0 4145733.035 0 2458754.185 3226895.652 1186875.159 1657133.875 20759714.52 18813248.87 27833491.05 21017073.48 17059588.14 16413780.3 0 0 0 0 2318471.505 2181623.073 2729096.318 0 0 10474191.9 0 4201533.049 3775154.332 3139281.479 3452694.169 11258380.36 2096456.978 5174432.006 0 704957.9286 0 0 0 0 0 5339431.27 0 0 2016165.006 801878.6611 4671746.392 0 2564767.389 0 0 4286674.521 0 1802987.105 0 13063735.34 13087456.32 22200729.26 33575320.26 - - - - - 117.0739 26.8 4 117.074_94.7 23633611.7 33475869 15778067.61 17931353.7 1754403.495 1798050.385 0 321327.2251 262144.1114 1000207.046 858413.8261 129263.8564 1111668.237 414965.215 571988.644 390802.1713 558931.6525 177631.8666 59420.66635 162105.3594 233159.5074 1275597.576 320087.2269 0 1602347.702 2029527.859 100611.1414 0 198585.6315 271549.4511 189005.6135 193473.2317 777318.9457 81177.51517 242731.8833 70044.497 0 263903.7779 0 157401.2703 267873.3444 426943.7858 120436.3747 69368.81915 1291319.723 1459653.359 22360961.04 27534151.16 34404446.67 37475555.89 24715806.93 25966596.62 769481.6049 1032833.96 625826.4555 261292.6397 817077.718 395742.2068 706750.0042 556008.5325 616161.3232 820791.325 2248812.484 776119.9413 608686.3442 242719.0741 223860.9293 310444.3851 500023.3681 127034.6355 508069.5165 293103.4092 386731.2044 490170.1923 357667.9308 169818.0427 426075.5279 333470.659 548408.3587 1899084.325 764924.3163 693719.1956 964042.2312 475933.6933 477618.0398 562550.3332 123194.3254 468146.9845 193539.1724 516367.06 189249.8709 281502.284 1458825.307 1257179.866 26029943.63 25351101.71 26881967.56 30046608.19 28667974.56 26062648.7 356542.9427 632771.0889 561359.167 283868.2828 302938.2909 175897.6 669469.8137 275577.0282 886523.5402 622387.4196 2443819.743 567416.8179 791441.7892 1042167.1 406450.3417 626958.7577 0 321513.372 437815.7366 561044.631 214120.3084 227668.3262 417320.669 308827.8014 479480.2711 111334.7224 239109.2286 240528.4689 2047984.001 4992439.077 997414.7832 240141.9602 458996.5355 158447.7432 400196.9864 0 108425.8004 121369.8601 318908.8791 237658.1365 1480211.919 1371178.49 24206800.57 24192174.49 28851488.4 20591858.15 16047329.27 16431880.35 384954.5782 316210.9574 384631.2928 181802.624 3159914.966 94229.73082 190392.7776 403709.327 347355.8622 275016.2167 359849.5814 351338.1499 868471.5538 611326.3977 944480.6979 633310.5013 294734.3489 382992.8239 250465.0735 206685.4495 219932.1017 719115.8213 407631.7859 317851.1757 316775.3073 317458.2651 669242.7582 1500019.282 204717.7474 263493.0533 565886.9623 210480.2038 747970.0884 491084.5403 443364.9635 264527.9863 578701.5178 1009914.143 905818.0092 18061400.5 20985530.49 31035058.53 40857389.74 C16435 Proline M_[+2] Unique NA 117.074 94.7 1 117.0772_11.7 596077.5674 199266.4642 0 0 138851.8037 0 153423.3716 172038.6386 187078.8426 216585.1029 228255.1008 302115.3007 183166.0053 232235.0819 309434.6566 255298.281 195158.7044 235255.1811 195282.7148 196135.7147 224659.4835 140238.5281 160102.1211 184114.2397 218840.2428 171821.4491 183233.1491 242151.8053 242913.6815 255603.8536 259531.0789 206536.8325 194609.2217 167891.4833 201015.6278 144654.9436 192250.9682 159386.1493 189195.2416 260569.7519 276473.2329 175826.7804 269560.8505 240076.5147 196414.5669 250257.7024 106988.6602 85040.86983 136894.6999 178213.3648 196128.2784 199885.6287 203086.5422 200719.5367 207346.1432 161568.4651 166318.5452 177705.5087 192598.3234 219761.7115 201394.9965 212730.0158 226305.9175 818557.1276 463675.9536 353837.5908 275294.599 240578.2061 228653.8645 217954.8798 198024.6108 198479.7754 175095.0386 172671.2309 183751.9485 190991.0467 188846.2048 214873.3629 183807.4427 188408.7909 203874.1116 183594.4346 187243.4125 181360.4657 180860.4572 155412.5317 176634.1154 179732.8224 172561.9241 177551.7318 181271.5255 176855.7185 159472.0172 180142.9564 161163.5629 159674.0012 155381.5147 198597.602 188641.7341 157294.4747 229802.7732 166931.9356 185274.2417 210802.9858 238951.3212 225330.8673 260620.4308 178442.3786 261121.292 0 303202.3527 205112.35 206190.2834 281460.9073 269925.9219 250990.7201 281317.5273 217469.8328 182867.7828 174150.0206 156940.5457 190246.6859 216703.5249 166475.3156 204176.5048 196211.1647 229474.0325 226635.4961 190794.3717 260827.7505 269339.4847 182349.1606 231328.9305 248732.1622 167206.4244 554219.3948 187521.1742 127846.6773 88516.63959 237736.4664 178617.4055 251653.3682 0 0 169822.1406 181946.1769 0 0 240385.8622 226161.892 171238.7839 203667.4831 243413.4478 197792.3824 160627.4284 264481.6983 118182.8069 0 262806.2421 0 311201.594 253474.988 143520.3292 311967.8941 108809.9364 235645.6059 190029.3423 324950.9783 241090.138 239885.6663 298507.0227 253104.4429 239760.8174 180564.0357 221865.0093 129161.5062 300943.1768 226684.4967 245189.3433 214258.0304 222532.4707 218446.8708 265425.2678 227982.605 268851.8096 274239.1193 219269.593 190294.2461 197674.7363 295151.7088 0 C02077 Semicarbazide;Carbamoylhydrazine;Aminourea;Hydrazinecarboxamide M+ACN+H Unique NA 117.0772 11.7 4 117.091_118.9 2376717.17 684808.2186 945255.1928 818262.2011 382950.2859 548374.8453 824584.511 466388.8725 701538.8905 525762.9847 170118.0475 417709.2724 812845.7117 584296.4372 848259.3068 744238.2748 812735.9672 509912.1975 596728.8559 475086.7642 403785.8723 520881.9282 630316.6632 293348.6474 233684.0982 380365.9324 539367.6543 1044715.614 1042653.832 1023903.176 757182.9771 808747.6563 893243.8194 579722.751 875722.43 580248.1097 542573.1786 548419.2147 646236.6837 613985.1009 481159.7913 676833.9544 766186.953 267327.8494 566959.5986 264207.42 406287.2744 394731.7398 377195.7749 598896.6652 645118.2749 1250266.229 694779.981 850698.6429 655353.0023 1467869.319 1169152.427 943684.4261 1037389.937 490770.431 793264.3822 905515.2091 735729.4603 999785.9325 565709.171 656196.5432 532480.4057 354687.5618 495094.3329 457730.9088 344424.1459 787978.6626 309853.5668 420926.1543 667294.9438 792510.4298 779410.8846 977108.2224 748249.197 759929.9227 862556.5322 745240.4338 703531.969 668891.4304 437249.3745 204555.9123 545026.8176 220694.9225 571590.3016 422216.6309 220808.418 882831.2077 717569.9283 471922.1247 1095902.782 323147.8915 552900.5367 406248.9704 456376.8726 561285.8289 566393.3922 628939.7871 682887.4338 524268.1238 632778.2653 966922.329 213813.9696 943292.9437 833714.5034 827613.576 860796.6457 807608.4326 1419947.775 882853.3645 698460.3861 938750.7525 819487.9726 279744.6716 583391.0631 279955.7855 706043.434 360532.6042 967769.1863 419381.7439 1445078.254 530139.9242 253163.7747 703533.3642 622426.2389 682766.8659 344574.8914 754737.2507 361053.0636 580530.5779 879366.5027 611354.648 571908.2924 772108.1537 587279.9781 546394.0131 283717.4076 1075590.506 687766.8308 567580.8178 1273187.349 974137.2009 683334.2303 561343.653 427330.3019 420769.4837 1152911.839 641143.4278 495683.2675 635992.5363 851842.0311 0 838311.3952 620668.4288 612767.3606 484604.4715 575718.174 1201559.699 1242157.431 265984.7384 0 939975.3868 624701.4747 402177.2631 436024.5617 627654.641 495236.3018 721494.144 645223.9315 523726.9147 590430.5078 1002527.29 765329.1418 341326.9363 1309629.409 857934.3119 0 765293.3328 683525.3556 461238.0013 498289.5609 335451.6669 657033.5768 368821.7994 413435.5356 839780.4283 593205.0605 C01585;C02948;C03739;C12293;C12304;C12313 Hexanoic acid;Hexanoate;Hexylic acid;n-Caproic acid;4-Hydroxyhexan-3-one;4-Hydroxy-3-hexanone;Propioin;trans-12-Cyclohexanediol;trans-Cyclohexane-12-diol;Isoamyl formate;Butyl acetate;n-Butyl acetate;cis-12-Cyclohexanediol;cis-Cyclohexane-12-diol M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=FUZZWVXGSFPDMH-UHFFFAOYSA-N;NA;NA;InChIKey=XKYICAQFSCFURC-UHFFFAOYSA-N;InChIKey=DKPFZGUDAPQIHT-UHFFFAOYSA-N;NA 117.091 118.9 3;3;3;3;3;3 117.091_16.8 2010306.74 1750003.579 2416139.285 2415623.951 1355808.73 1772630.737 1738407.303 1473050.671 1837564.29 599392.8356 3617713.925 482989.2004 512991.6253 1311024.516 1569315.386 2027493.673 1546599.29 1558951.54 1452192.622 1218072.623 794532.4755 4475150.442 1499384.775 843806.0375 1892748.179 1631739.102 572567.2845 890130.4077 1091831.911 1033553.987 1810505.212 2356568.454 1170077.23 1926147.028 660102.5844 683111.9227 923872.8124 586499.0782 1129431.948 447809.8079 869803.9548 895173.968 1618994.252 1590620.159 1160644.187 1557802.966 3546240.108 3506942.367 912448.823 960392.7595 3122134.075 4513197.523 1026831.413 939581.9135 1368434.129 1665148.743 4478251.514 1170474.118 962637.2705 1039872.716 1019010.723 1041137.304 946207.5067 1128593.159 1000384.421 966906.8856 2502931.244 881066.5991 954969.6711 1161113.699 1074977.813 961153.9814 1285736.44 1208644.209 970433.2687 1730112.22 1425068.965 1428933.63 1373022.978 1189271.853 1411734.178 1276009.873 1173299.246 1074251.513 1031422.731 1007323.956 1815375.417 1521418.205 1219132.35 1038892.44 973077.7916 803674.5347 1300888.212 1848906.217 3220333.457 2983094.328 1070318.063 906344.0513 1950669.758 2443031.902 456113.3971 841531.7501 1385784.83 2080878.952 1392660.597 911757.1003 1692999.859 982300.3789 1105088.077 1722145.488 1306404.055 1392705.661 1845939.889 1118519.615 1309111.2 1131830.846 1113194.627 1046323.441 2018468.27 890445.5711 1101268.803 1189336.999 845526.7316 787265.2409 1725028.754 838386.3688 1510810.428 1299508.443 1110792.181 1076482.802 1090732.107 1514590.426 1708914.876 1572653.056 2455960.709 2013125.504 1139873.315 2615575.165 2099055.435 1174001.198 930703.8056 1605101.583 3271738.166 3429812.18 1463012.457 1137135.949 2066764.237 3541390.528 1208339.941 1256659.547 1819167.648 839940.783 917329.8301 908224.9109 827943.2621 790689.5079 1627366.544 1110199.707 1896013.813 3007354.462 932926.8047 822114.9917 861164.5218 757806.4625 478674.1537 2892109.117 814848.5203 1022956.612 830607.8852 2784033.443 1283305.778 2996598.772 1365547.568 954953.4074 2108995.984 1405572.23 1274139.616 2363957.823 2607718.287 951156.0034 800567.2625 825271.527 1081285.544 1138226.058 2991614.852 1089913.17 905799.3295 2716626.459 2028254.427 878176.7811 1222384.528 C01585;C02948;C03739;C12293;C12304;C12313 Hexanoic acid;Hexanoate;Hexylic acid;n-Caproic acid;4-Hydroxyhexan-3-one;4-Hydroxy-3-hexanone;Propioin;trans-12-Cyclohexanediol;trans-Cyclohexane-12-diol;Isoamyl formate;Butyl acetate;n-Butyl acetate;cis-12-Cyclohexanediol;cis-Cyclohexane-12-diol M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=FUZZWVXGSFPDMH-UHFFFAOYSA-N;NA;NA;InChIKey=XKYICAQFSCFURC-UHFFFAOYSA-N;InChIKey=DKPFZGUDAPQIHT-UHFFFAOYSA-N;NA 117.091 16.8 3;3;3;3;3;3 117.1022_107.9 2582583.527 533354.9664 480913.5933 656099.5498 812556.3686 934116.4141 1181986.989 613031.5696 679232.8044 820186.0178 706115.9264 716122.5187 1263726.275 842580.6105 690999.7251 1132034.826 811291.4581 641924.4301 650539.3869 544164.646 762973.1107 857996.8267 680008.0378 554375.9969 638729.7284 843342.8738 958266.4449 569508.3577 728061.6662 1573515.59 532806.392 374116.5778 807594.7471 890341.0281 767192.2431 979027.8594 744503.8016 645658.5632 554540.3566 902335.6709 777547.3289 810891.5091 706077.4411 794004.1355 813302.8975 836054.7015 1100573.659 876835.0415 962072.8708 346439.9691 229360.9852 471870.7768 712006.2285 389804.5824 1223342.205 1275539.219 1220858.03 593445.463 374590.6469 592729.3545 834837.0784 507268.5837 1142686.815 2403275.711 1040848.73 1130223.91 1089904.939 951062.7592 861082.8916 846786.0984 883187.4882 406889.2821 982435.9252 949056.783 1034979.099 650949.849 1077904.372 1425013.192 1004943.779 954760.6706 1111489.703 946327.561 547482.8746 942478.5769 677091.775 531494.1462 517567.6992 554138.4014 632367.1106 703686.126 472915.2008 464435.6988 699160.2885 805490.5074 1346372.106 910249.332 654368.6129 996120.8087 938933.3666 782730.2115 801721.3138 0 499742.9344 405807.3524 927837.379 692485.1132 1071789.667 937820.3104 922454.7264 846549.7061 1418403.494 1009884.005 1381423.375 1148277.704 1023371.725 956097.6293 925979.8689 922059.6361 645643.6284 945275.4446 792229.1085 749236.4782 797229.4965 795445.0378 904121.3644 997848.3878 925868.3403 1088318.774 1440344.53 285208.6107 991345.7086 922907.254 702903.5642 644991.7434 465037.4422 755551.5105 869495.0575 679086.6162 791274.4231 964751.139 944025.7658 1091411.464 634194.6526 1558636.859 1192729.687 853683.4796 1067399.411 905376.191 737418.0945 696069.6789 771717.9127 795261.6975 457653.8616 830874.0414 885576.3155 891041.6627 1651044.96 851661.2652 1056829.853 828919.8934 1204708.617 924812.3608 317981.0815 709329.2718 0 1521423.405 784622.7897 910118.75 695961.8001 1290615.614 1148809.401 1098956.538 446225.8972 785423.6616 995995.4383 450424.9524 861819.3416 615418.4358 456081.9129 1015228.179 1070725.675 1031916.521 794836.8603 962328.5093 694604.0679 749481.5166 664138.058 641455.249 446571.6232 760872.494 879390.7487 C00990 5-Aminopentanamide M+H Unique InChIKey=OTIAVLWNTIXJDO-UHFFFAOYSA-N 117.1022 107.9 3 117.1104_13 464172.9111 247576.4571 186027.1923 203319.3234 174043.6877 189628.8415 199730.8699 175628.1613 1140984.588 188447.5274 198340.9843 195428.8617 220855.6742 176693.668 192376.5098 135704.9419 159794.6518 168274.5889 200594.3046 161390.3516 193396.1269 210099.5704 184042.1197 191568.4184 193607.4557 185063.1155 200623.0595 149087.3919 207015.1154 200150.1793 229439.9956 191194.0139 244660.1986 195400.5007 4311493.358 200909.4268 202245.1508 146144.9388 209850.8209 157589.1906 212575.4458 194208.9451 222653.2492 186116.6082 135591.4979 226718.9158 169545.5159 137017.0318 312090.8245 662621.728 335385.2043 578280.7308 222227.2232 161014.1011 209311.1957 200049.2415 248464.6292 200782.6587 3561202.508 279887.6097 198331.626 237586.5944 259549.4798 353951.6981 344181.8723 281438.432 211240.9502 221236.3215 245052.268 219646.0681 188254.6324 238475.9612 184660.4943 191341.2933 219820.3533 261005.6676 289817.1311 235659.0086 257613.4163 178614.5347 233361.3626 215837.0308 157346.2269 188600.4426 254894.2526 211468.8615 217032.5796 206292.7505 157653.7889 221711.4654 223369.1458 161546.0257 226190.0415 240057.1454 128811.9635 210225.2069 288534.4398 1810820.655 0 804024.2792 0 166415.6772 115780.2446 222449.9349 186277.8072 199238.0203 223404.9116 269976.9269 635975.6678 301426.1659 317147.3191 272143.3896 481312.7628 176821.6308 133952.9669 250399.9034 275299.4924 260506.0186 233752.8041 208431.1881 233556.9558 282937.5733 247098.2142 181337.4057 97958.0559 2320166.433 225858.214 242292.1334 94206.6091 216406.3706 139569.7381 189239.795 218737.4844 272951.0468 208614.9041 200070.3753 247569.6365 448321.8689 327397.7207 175567.2489 152208.0149 231981.5042 195711.4523 0 3117515.262 2379062.121 1846976.571 1322220.469 144556.0831 279268.5384 87864.6194 196040.5737 496566.4938 156421.4272 149141.4003 193135.9202 161252.7314 268866.4827 273657.656 252385.3518 164920.9851 108545.3657 120302.208 210102.3367 156966.5375 142293.8943 157189.858 150211.1837 217831.6059 186648.8484 118668.7352 165598.0068 171870.676 121506.1324 140671.5689 135247.9637 149382.1851 72350.34383 147540.6267 142445.4996 136818.6392 88328.35325 179468.4053 176633.2376 132948.6167 155015.3624 150484.2962 845542.5691 120534.4465 1526086.121 1791155.723 - - - - - 117.1104 13 4 117.1104_240.4 994173.3769 1255082.801 1046825.983 636895.6464 824335.1136 901543.1512 1107852.209 650923.2521 903559.2156 654955.6872 800785.5702 873343.9789 1164788.416 696868.8144 749449.1338 523223.8589 928723.2645 752662.5236 1152922.98 1001105.551 611239.3739 923828.2896 977080.6304 1224488.365 673726.037 703942.4989 644649.6224 649125.5794 1184727.605 1270358.884 712664.9944 1029557.42 1031163.35 713428.2932 1493344.427 927315.8176 903601.4849 1090141.963 867495.4931 1212601.794 1143635.974 804649.8468 854954.3596 448776.5002 916702.5342 972030.6678 504768.9978 724594.4475 783477.8013 1303964.016 1031974.983 559795.0283 912448.4886 1045262.401 910863.5181 1302596.33 1067536.985 1042192.911 1041501.805 918546.6687 559219.2093 1076822.724 551852.4037 1061133.741 1218762.271 845617.627 770703.9723 722329.919 765860.0454 667008.3292 1013690.024 985987.9665 1305551.768 975795.3823 587782.677 916750.9046 1079976.593 1022940.218 975883.1615 583031.7836 895262.3149 879881.4868 614572.9435 443171.1197 952687.205 1145963.352 999800.8235 602971.2563 561554.6299 984071.6605 1201096.093 965696.7589 928307.4659 986588.8211 707998.423 539117.7779 548084.2353 583806.1487 1176246.768 834144.8969 734949.181 1140518.478 649486.2953 1135215.282 722201.2859 607049.6921 711337.0882 689117.6495 815651.903 868977.2739 1158654.673 881108.4273 1008522.57 922314.3957 1242222.823 1281524.085 1174551.797 878274.6912 757966.2534 1192328.345 675432.1788 989654.9735 1228645.958 1345876.029 779767.6466 1099057.551 635964.6244 806680.6608 475002.8642 593760.1895 706193.4193 890253.0835 650113.0075 612465.767 720306.1938 1021705.959 920947.3798 1046555.096 731386.536 1313796.912 978754.811 942162.6547 1039619.244 799898.9943 873471.7971 1356761.816 1107986.712 795349.3043 1405089.531 926069.6844 674595.9108 826939.5517 993887.6259 1247620.512 1173675.047 1172179.637 869434.5595 1207242.541 510202.1461 954084.432 721224.4355 1180487.427 639184.1027 748282.3647 667199.2313 682992.0696 882883.7257 892756.2494 963960.3838 674190.2533 859267.9817 834072.2682 753587.1464 837074.134 967594.1612 749223.9472 618058.2961 859403.5818 873759.6687 1307674.206 1087030.025 924273.3642 821937.5848 540921.2773 621242.2316 658161.6384 747891.9431 591564.4785 1080122.8 1019758.673 941156.3358 - - - - - 117.1104 240.4 4 117.1386_288.2 587146.7715 310665.1113 345832.2763 610387.123 517823.575 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31401690.58 28233752.29 22267131.21 25005063.33 22741635.85 18296616.61 41726803.37 31905660.03 11898150.47 21433292.77 13470423.85 22004986.52 35371183.78 9645992.916 12542999.86 27937331.77 24559545.77 14584442.32 22701000.6 37548033.53 30337756.26 30048707.65 17723732.98 28205067.38 20242734.42 27958331.82 22018300.17 22547832.41 22157835.9 14211926.08 15244139.62 17030203.09 35178074.93 52095034.69 36070600.28 34402953.9 34353655.21 5710026.116 5123431.785 6782489.575 5012607.031 3804729.216 3485493.467 8789976.468 10031666.74 23149465.07 15410162.37 17825572.16 17623828.36 18209173.97 19024520.5 9582694.847 14735573.8 23292147.26 18817897.82 13976470.33 12016689.3 15013818.16 18556795.33 22474360.03 20849008.51 16244087.46 26090860.76 9921754.916 10128903.73 12725431.1 34692088.2 26656329.74 18688076.86 29718989.16 37345103.41 22969036.13 25343375.31 42786403.47 44781534.72 26236043.08 50051361.73 31954805.93 27892393.07 20511859.98 40970083.67 20434345.24 30283418.58 32885928.39 33746707.42 5170339.269 4507020.336 5379211.712 3593971.673 3780826.818 3890615.088 6840391.043 6425595.841 29470603.48 13754900.3 27333307.41 17324548.87 19302293.02 23392914.12 27026956.12 26564442.67 30275086.92 16905360.54 46531364.7 31542721.87 21109242 27219752.65 20909704.91 20980727.87 26877384.53 21844341.26 6788246.273 6144424.157 21346232.84 18930229.12 30308962.55 34041920.75 20052832.96 30901535.45 50172515.21 47296176.74 47229179.25 27070512.09 34354412.92 17714228.33 29770762.03 17841820.82 19750058.62 18884877.64 24959327.82 22700924.36 19363783.28 22249910.2 4630535.189 4810672.92 4728138.954 4986801.293 4344262.395 4730245.975 6781600.503 7133797.439 27073689.82 9832592.141 12126605.37 11009574.67 24527087.62 32422771.32 25268406.03 34639471.46 21559698.81 31274779.38 35342447.39 37485383.07 28882193.28 25479299.45 20825835.47 27001955.6 21388780.67 6611447.746 6771977.646 42526355.99 45188074.35 26987187.43 11345109.8 30404086.9 32448958.05 36315163.13 27104539.82 18481638.43 26178015.57 24354119.6 26863958.58 26051085.96 20841113.58 19842386.05 36444766.66 25265053.89 20967966.17 5841281.683 5823773.047 4868453.117 4876415.91 C18606 Potassium bicarbonate M+NH4 Unique NA 117.9905 114 4 118.0163_292.6 919543.0745 868895.2338 348995.4562 0 234136.8708 277074.2953 415466.9122 710035.408 563240.7991 317890.0873 306311.3732 723202.3467 279557.2598 312021.5099 723868.2884 353144.9113 0 418434.198 344533.074 665628.9302 561721.8411 437166.7406 260717.8175 699069.1858 308367.2842 225383.3641 259486.5616 220534.9702 475135.3726 641017.8566 0 361254.838 319089.0278 277759.8717 337118.1319 0 0 873289.5766 758085.2033 555343.8537 711275.1177 0 452466.3563 0 0 0 0 617743.5751 0 381137.8221 350371.9912 324856.3488 1129966.924 619571.4057 561465.7632 830504.7786 0 519146.0924 618456.0226 312542.1776 438164.6406 539500.3093 0 520210.7537 736231.7752 392938.0244 0 864917.9597 467336.1967 307845.646 471787.848 326524.2358 309778.1751 176084.7063 195157.0479 203592.3276 339495.4834 504710.6679 407796.8433 662699.9885 789125.9292 862385.9925 844258.0952 0 0 717741.5801 565784.023 432376.9341 405077.3046 564301.8959 429966.9953 493352.1394 522036.2404 350933.5527 283861.8643 328568.2539 221396.6271 494863.1196 0 121417.2797 417644.3519 427291.3318 0 574063.8539 0 729299.6354 0 0 691196.6955 195598.7049 0 498375.9755 711283.8382 404062.4979 0 609024.6623 0 0 0 0 510901.5732 578103.7372 0 0 702515.2374 0 855388.8617 0 0 572093.1146 0 525601.7645 649428.1189 0 0 0 735358.0295 0 458311.9827 729072.6658 345710.3883 387778.8026 585107.6547 0 656996.7086 0 0 662867.6633 454233.9012 350143.3252 609317.2094 556543.1678 313424.4521 0 0 618221.5767 0 515762.497 0 0 290330.2479 0 926917.0126 0 0 0 592149.7382 767448.5007 0 854415.0037 0 0 0 362629.1371 560199.3208 578995.1177 257118.5073 0 920591.3725 409898.1418 0 555545.4047 0 356187.1739 0 640353.4894 0 494796.3919 227299.1615 0 0 C04486 5-(4-Hydroxybut-1-ynyl)-22-bithiophene;3-Butyn-1-ol 4-(5-(2-thienyl)-2-thienyl)- M+2H Unique InChIKey=ASKPCVROMAYWEF-UHFFFAOYSA-N 118.0163 292.6 4 118.0349_120.9 0 587928.2065 306466.2345 565079.5017 1875199.324 2672877.169 1137417.063 1564793.203 1888502.902 2572908.221 2481317.072 2237876.019 2509942.275 1880246.55 2339547.578 5086218.946 4844531.75 2038448.017 2057608.004 1694767.039 1941181.577 2965905.475 1429115.292 1375794.042 2627521.405 2268176.454 1466089.278 2931161.778 4501484.688 5601989.977 4995319.98 2201940.073 2440306.289 1908172.081 0 2138748.08 1794432.952 1403650.309 1376938.32 1466540.203 1700091.676 2993573.602 5891095.212 6116452.46 5062747.206 2752162.765 546923.5069 566548.6939 668456.1285 966425.1558 758353.4648 634332.9364 1067599.464 1356472.677 2846572.7 2610659.315 3693626.646 2616403.402 2689936.27 1945634.365 1420621.942 1497165.209 1740724.719 1989085.271 2138918.114 730893.0386 1301482.963 1779327.494 2054365.176 1616978.623 1113723.299 1670318.706 1131644.931 1073463.299 1506644.763 2651375.015 2583145.724 2738976.073 4290028.886 6499465.594 5720873.852 5379764.867 6795973.792 4364328.594 1994054.923 2887231.691 2433709.845 1755807.346 1702122.957 3227951.813 1719948.892 2051379.335 2502366.481 3501770.753 967257.5661 775081.1652 615621.6793 637319.5803 634128.0962 642363.5823 941026.2309 987483.8482 2770264.731 1390900.881 2111562.06 1708607.541 1395039.919 1329570.321 1846331.325 2950824.166 3699507.892 3618868.977 6407029.644 4711855.298 3879042.686 4224302.692 2573050.234 1672670.522 1955335.272 2180738.102 915548.5646 905171.5775 1645313.939 1729833.532 2667577.579 2154860.576 1574950.638 2735459.357 5309670.564 6968628.412 5982155.363 3064937.233 2690678.615 1775045.461 1981099.457 1649816.23 1493247.66 1309962.775 2194759.231 1570106.566 1873761.122 2579483.185 1014659.861 1043512.398 862666.4444 1313731.766 792781.0164 730365.2832 1002127.483 947753.5615 2237167.766 675794.8647 1344138.241 809620.2381 1235474.076 3131215.579 3030640.269 5020987.649 3996280.897 3354002.117 2185959.863 1811053.32 2578837.152 3099764.381 2874614.05 1683356.825 2207277.305 961415.5244 929784.8976 4012526.881 6061804.252 6525328.506 2626118.859 3104588.552 3231028.214 2494058.213 1829148.541 1603112.307 1465014.786 2335808.912 1996860.512 2059970.646 2359441.439 2816657.802 4919204.214 4358694.47 2045545.591 812238.8123 816075.9184 707733.5591 403265.4104 C02294 Methylguanidine M+2Na-H Unique InChIKey=CHJJGSNFBQVOTG-UHFFFAOYSA-N 118.0349 120.9 4 118.0498_36 1607542.068 2947335.235 0 0 1560109.488 1762261.059 1531402.709 1559579.181 5016012.523 2003653.481 1146612.514 1240415.214 1889238.418 2602973.383 1780835.345 3097440.988 1978256.346 1970760.913 1688333.467 0 1043266.141 0 0 0 1643559.812 1535677.807 4404125.399 1762958.896 2566648.911 0 1247314.745 1830239.484 1181293.712 2468874.146 0 0 4865095.604 1189697.318 0 1449178.373 1927557.852 1351094.725 0 1648634.989 1152820.983 1034063.687 3365384.47 3323556.757 3676410.908 0 1682946.449 2232628.073 1439898.855 1762879.392 387801.2828 657488.3768 943979.0237 0 0 3179663.599 0 618962.7481 0 0 484076.9665 1715787.995 4187049.04 0 4005869.607 0 2805572.47 3107864.816 898393.4692 0 1687680.176 2474095.874 2114142.967 951260.4848 1730218.09 3636415.019 1580958.892 51907.9547 1893216.557 0 3675576.836 5350000.919 2109748.373 1376843.415 464705.8967 2282639.779 0 0 1292900.856 620943.6911 0 836153.6744 0 3895175.139 3588751.605 945526.7001 692693.4903 821596.5846 1745030.896 2375328.693 0 1673021.652 2822024.082 0 872630.0923 2227527.331 2548161.06 0 176213.7401 965102.2128 0 0 175449.0537 0 800703.1132 2373950.187 632157.2759 780432.3787 0 0 4292920.241 5669457.229 0 2133654.124 2190750.616 4647285.747 1260871.193 0 2699863.805 2798274.075 1970739.813 142931.9744 0 0 2299170.698 1235542.914 2095087.867 1044778.168 0 1527050.82 185165.6195 377856.0681 2056464.657 3692500.481 719518.6908 670094.8342 2307452.686 259454.6621 3449404.224 0 0 1899135.53 6572050.159 316350.2322 0 0 1941904.087 3743639.355 0 0 0 1490303.363 1467426.789 1164207.873 905023.5817 1503087.45 580299.2086 1144820.521 277134.9918 1273257.19 1431170.332 1392177.112 1010495.037 833387.5312 1182121.444 329809.4988 3500428.931 299284.6327 2406585.534 0 4967063.467 1242026.71 1912805.737 745465.8298 1167650.39 2650218.541 4818750.523 NA;NA;NA;NA;NA;NA L-2-Amino-3-oxobutanoic acid;L-2-Amino-3-oxobutanoate;L-2-Amino-acetoacetate;(S)-2-Amino-3-oxobutanoic acid;L-Aspartate 4-semialdehyde;Aspartate beta-semialdehyde;L-Aspartic 4-semialdehyde;(Z)-2-Methylperoxyaminoacrylate;2-Amino-3-oxobutanoate;2-Amino-acetoacetate;Succinic anhydride;Dihydro-25-furandione;Glycolate;Glycolic acid;Hydroxyacetic acid M+H;M+H;M+H;M+H;M+NH4;M+ACN+H Multiple NA;NA;NA;NA;NA;NA 118.0498 36 3;3;3;3;4;4 118.0542_26.3 3136520.366 2366480.233 21337390.83 0 5540746.597 5529902.895 1804252.048 3019638.618 11422858.38 2264891.354 2796956.074 4966842.473 0 5349151.707 5856327.651 3969426.292 5561852.815 3570958.565 11030852.33 1982958.268 4627335.255 1825259.227 1030527.093 1279527.13 5524476.008 5396242.113 10492079.73 14507200.61 1405337.801 0 1952599.147 2331474.424 2127200.695 1790711.316 0 22069239.08 2701982.193 6762900.362 2430468.856 2732989.832 2351286.217 2762122.233 2023792.534 2442204.854 5039842.087 5021216.539 27649337.77 6840508.428 2486521.945 0 8034432.843 13097832.46 2495671.593 2493189.639 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2471791.782 2427958.96 0 0 0 0 0 0 0 0 0 0 0 0 0 6089414.293 0 0 0 0 2341961.195 2457578.689 8355587.076 24982723.67 0 0 0 0 766311.3262 911350.9428 0 0 0 4180513.364 0 0 0 0 0 0 0 0 0 0 0 4867385.784 0 0 1697641.657 1071249.575 0 0 0 0 0 2639638.898 0 0 0 6464884.924 0 5023290.534 0 0 3617379.22 10495613.04 1013813.222 6211832.489 780689.13 975764.8671 9012673.613 15747511.57 0 0 0 6628232.766 1122895.486 2467392.573 0 0 0 8930682.524 0 0 0 0 0 2199780.047 5251186.848 0 1303878.283 0 0 0 0 2991952.696 1661383.521 0 0 0 3177433.117 0 0 4709047.652 0 0 17970344.68 0 0 0 0 0 2976954.71 2451854.386 1103471.461 8978755.521 0 0 0 - - - - - 118.0542 26.3 4 118.0625_62.5 26394324.51 15835828.82 16487813.83 18206769.32 1710257.524 1242787.517 1760552.628 2197778.817 2691098.602 1762976.132 1454882.178 2030566.169 6426845.465 543824.1906 4257852.264 489015.0987 564240.8873 376988.8474 924240.8907 469479.791 1603768.36 1558346.581 1875103.099 782598.6495 1142764.404 1239162.763 1529966.509 982751.159 2187177.601 851876.8963 1652870.565 708690.01 1215466.226 1516287.644 0 1895175.262 3503642.441 1633904.124 1340058.915 1152234.212 1258133.759 2005852.099 1391128.872 2633886.757 1313938.368 1111369.946 14085028.18 14520467.05 14294510.06 18039914.31 18965362.11 18923050.58 1322838.743 1240512.82 2104961.514 2139143.75 874604.585 536203.2104 1306722.026 555314.4024 966684.325 1472434.244 2789168.38 537564.032 3603936.617 8755870.148 1970018.342 2742050.544 3392895.007 1231393.756 1614729.862 2645392.563 1041302.34 1299275.815 1750303.332 3177247.985 1431528.079 1095241.212 1648627.461 1519724.021 3323611.814 571213.5208 3383320.926 820094.2127 552218.5888 2617015.757 1854250.506 2351693.4 1025711.912 513798.8745 3006220.1 2501340.572 1469184.308 1665810.785 16825513.96 17183377.09 17018045.5 18157863.36 19764624.15 19888164.36 1494814.56 1450796.862 1180976.78 1141548.988 2647617.68 2734958.048 1832473.837 672980.3606 2084506.826 0 2997679.889 6520772.06 1842978.285 444988.8371 1680200.394 663957.7314 1841491.637 3259351.065 496661.5007 1968701.489 1217899.311 1500567.529 951275.1279 1669903.181 3324323.655 2012569.029 1279253.19 563064.1005 2901281.767 4746802.407 893710.3141 813822.9448 1331001.81 1272304.229 1671836.79 1504969.957 1629916.03 2040850.911 1297845.514 688704.7618 2060431.553 1970073.104 18893662.51 17856384.16 17085124.11 13141107.85 16681022.09 16009006.77 1484332.978 1492267.711 1451491.295 1283958.628 922252.5514 1179257.415 1061810.887 4564100.145 1214967.32 1515665.748 1236182.748 1016433.085 1250590.66 1968358.267 2532065.849 2144211.442 2751319.337 1811448.212 1125045.052 1420417.277 1367045.151 1121974.221 1705739.279 1275077.962 1259444.353 1030853.855 2766578.776 2809667.019 1549917.549 1399232.585 1125668.879 2488178.142 3467579.598 1071565.035 1378566.65 1414965.931 636619.4201 1811374.193 1811414.966 15810834.16 16106341.88 12801386.56 27249864.77 C16450 13-Butadiene M+ACN+Na Unique InChIKey=KAKZBPTYRLMSJV-UHFFFAOYSA-N 118.0625 62.5 4 118.0651_226.1 2779245.905 4724521.008 3721813.331 6234704.175 4473287.089 3797257.07 3674386.73 1769857.37 4263252.886 3555668.786 4820638.44 3943740.959 6148412.087 5266734.51 2690006.129 8368568.406 7784748.636 5892945.744 3628676.909 4696096.746 6049814.895 3555789.257 4770113.064 4588941.858 4387926.443 2658386.401 3152978.641 7289403.383 4392975.534 3727003.826 4706446.978 7249634.65 5243256.384 3649813.688 5015101.3 5896604.295 5136213.707 2824787.267 2899315.372 2249786.354 1783729.876 3816416.619 5169696.317 381486.0807 3069092.835 1602267.462 5960869.033 5275371.949 4511841.432 6397772.575 5600187.798 5939053.018 2632704.766 1100871.314 6802201.66 5768911.211 5927237.82 5253935.321 2222329.901 7716964.411 6191965.957 6059348.117 4383968.667 2682064.255 9700911.223 3941211.763 3917870.273 5250530.307 4195300.066 3093543.347 5469452.05 5769563.062 3522940.646 628099.3603 2566264.169 4167915.358 4046948.954 3075135.019 6012649.748 5064404.07 3893716.945 6827381.253 3739766.594 5419955.803 3096802.021 4733688.875 4924913.486 3157471.197 2728241.144 3440061.21 3172031.137 5240026.361 3229790.937 5126001.952 4217255.974 2672751.643 3499963.263 4990896.147 5813028.087 3926287.209 1554118.595 2577771.597 7534205.147 4195076.253 6715440.507 4660616.775 4033573.114 7032920.581 1901438.957 4252977.748 3784120.67 6001977.064 4049937.387 4896651.522 4721791.656 5282717.413 4546267.948 3108843.814 5375241.656 3879567.632 1292038.968 2948999.71 2889878.458 5406507.327 6457534.597 2731635.45 4175896.429 8441873.387 9158888.551 3921799.938 3205822.192 5641267.787 3872350.962 2948728.947 5060048.483 3013799.209 2588045.799 3679553.75 4196677.348 3436357.243 3749627.435 2591592.976 2952949.811 4849352.173 2842552.032 6569211.696 3713361.04 5451999.768 1980352.912 4659463.929 7511506.144 4182216.032 3081616.453 3933055.544 5330075.02 3866597.977 2869070.743 4425945.995 6348426.931 2895192.171 8440796.142 2885195.86 2048257.701 3191748.643 2979930.396 7617199.784 0 1894348.864 4428065.816 8312204.229 5947143.347 3445145.972 4476831.98 3169179.55 3934893.345 4192945.877 4768447.027 4563380.925 2245538.129 4096921.004 4563111.511 2634946.278 3854253.986 1628712.835 6065845.405 2502165.151 5096580.433 6322723.397 2668569.727 4675888.809 2121204.769 C00463;C16074 Indole;23-Benzopyrrole;Phenylacetonitrile;Benzyl cyanide M+H;M+H Multiple InChIKey=SIKJAQJRHWYJAI-UHFFFAOYSA-N;InChIKey=SUSQOBVLVYHIEX-UHFFFAOYSA-N 118.0651 226.1 3;3 118.0685_199.9 5498120.034 6680422.468 4032662.55 3199538.422 6023259.889 5291894.745 2895012.997 4694888.689 5690427.821 3457407.763 5194552.387 4839023.003 3812153.2 6219198.4 5187800.538 6923906.904 4474124.378 4653715.998 4332847.756 4306682.957 3414127.767 4082930.622 3510127.869 3455743.098 3860101.037 3769147.552 4175394.817 5009882.38 3901014.856 5245894.068 3547899.546 3611952.018 0 3747383.087 3748262.502 3047311.958 5467625.606 4792013.556 1849981.431 3363305.132 0 0 0 3948217.356 813518.5421 2363793.644 6559559.746 3038210.875 0 6422254.135 0 2135909.111 3338587.458 5831992.511 5521403.172 4227113.88 6008844.084 3594724.006 0 3188745.157 4409894.663 4625406.383 4227053.275 4568564.384 4383007.174 4055066.738 0 5092796.814 4324922.044 5997368.595 5056599.775 5459724.01 3290245.551 4084471.794 2837232.249 4692352.381 3574066.325 2150797.53 3242339.32 4699073.61 5064035.98 4023390.112 1971723.271 4253944.194 3526728.986 5364810.34 3074690.093 2606652.152 4061159.183 5052690.707 4078225.691 520514.2479 2976618.209 3718497.137 4437880.202 722229.7377 3546865.802 2636434.026 5145333.714 2920177.184 3122013.574 101215.2703 5612730.518 2870435.738 2498625.499 5396823.783 4293031.288 3663438.838 5642293.824 5213572.67 4476873.512 2095457.824 2575137.541 3048527.936 5143449.702 5345336.85 6071964.209 3935267.073 4372821.759 4607755.783 1710722.098 3218525.402 1909614.917 3672920.231 2990506.354 4469282.124 4139835.897 5778011.08 5005359.542 3090197.209 5023957.156 4966176.319 4549296.42 2853090.842 3406557.922 5348794.338 4821556.444 3597939.719 3796335.187 2740533.365 3255969.835 1630327.474 0 4636772.038 3343194.839 4954005.382 3280422.099 5279870.578 4910526.688 2922423.699 4176013.598 4267778.029 2582552.865 5329629.929 4191395.281 3625487.146 4376578.345 5196709.633 3874242.971 4316558.009 3220882.816 2295830.287 2349922.804 2772955.747 3889067.175 2429050.66 4993920.401 3912208.172 5148293.546 4338792.375 3221410.035 3661220.104 2775987.547 3319581.787 2763124.8 3549162.59 2716308.216 5104310.91 2729211.31 3285459.194 5590299.391 5437099.396 5307400.024 4076136.822 2804431.382 2361688.828 3344357.59 4860557.264 3216522.688 3742666.327 4759245.087 C08390;C08391;C12025 Propane-1-thiol;Propanethiol;Propyl mercaptan;Propane-2-thiol;Isopropyl mercaptan;2-Propanethiol;26-Diamino-7-hydroxy-azelaic acid M+ACN+H;M+ACN+H;M+2H Multiple InChIKey=SUVIGLJNEAMWEG-UHFFFAOYSA-N;InChIKey=KJRCEJOSASVSRA-UHFFFAOYSA-N;NA 118.0685 199.9 4;4;4 118.0781_62.2 8361056.372 7829211.762 7131021.747 6211948.398 1255219.806 872776.815 5005458.302 5572710.557 0 3838405.885 1726274.418 6589287.525 0 4913455.274 6840033.363 0 1674710.733 2814145.507 2023676.506 4300619.677 1838695.112 12091366.9 2545759.451 1827535.609 2166420.126 5387151.472 6777353.991 2879108.032 3496402.606 155684.6083 2515996.543 5889652.729 1814817.922 2948150.113 0 2458663.306 2111264.002 2012657.1 6583259.133 438260.9314 3416935.011 2429806.332 2825500.151 2925946.904 500411.9492 1207843.559 7548698.781 7826669.771 8773054.428 6572536.006 5860021.003 5830661.259 6293423.958 1464969.815 2963400.042 4041422.945 1120566.205 0 3512928.162 3216872.729 9213391.035 2351469.539 2336361.641 2425121.119 2132242.131 6395641.566 1690643.187 2490798.479 0 1605313.953 10046075.77 8484900.59 1465399.852 2986236.835 1977501.652 1548164.662 4632687.525 3082955.882 1968538.088 5934534.956 1733555.284 2434250.579 2845882.642 2100809.475 5642997.07 1548473.185 2946145.979 3723497.801 6033105.146 5872911.495 3603117.794 4806956.353 1623833.998 1903428.653 4664811.056 5731317.462 4945507.951 7651337.528 6893462.461 6292935.692 2354808.007 5364510.744 1745920.61 1051313.093 2588945.654 2041647.638 3860245.648 2314208.994 1558414.83 0 2572684.52 2161382.28 2204044.708 2783244.593 3952402.715 2592164.467 2228676.658 0 2550070.993 2864294.905 9270490.031 8874197.768 3892332.923 3680627.131 5417730.329 2379655.245 8693746.957 2903527.815 3451182.043 3640432.55 911184.543 4247019.339 2147851.822 2790016.698 816739.0937 834228.4635 4373486.017 7282421.644 2289195.365 3305549.015 1589721.766 1395521.643 8583270.605 6081403.421 6580025.68 6057918.952 7445366.785 7449428.333 1302294.757 2392591.549 2236609.118 1345150.626 2029106.062 5342115.178 3384843.387 849436.9479 929877.0857 1160833.301 3502992.737 3376152.497 2785833.203 4468532.153 1659355.516 0 0 1594850.824 1458542.111 1215591.708 6227247.392 2198366.839 1750824.664 1805901.694 6843667.996 1571702.326 2550748.851 2723530.591 2835716.32 2817004.916 3227766.36 2091438.389 2962007.383 13186911.89 1663090.923 1487589.431 2525329.895 1513116.504 2350068.981 7777563.135 9046629.273 8747388.209 12939902.44 C05135;C16399 4-(beta-Acetylaminoethyl)imidazole;N-Acetylhistamine;24-Diamino-6-hydroxylaminotoluene M+H-2H2O;M+H-2H2O Multiple InChIKey=XJWPISBUKWZALE-UHFFFAOYSA-N;NA 118.0781 62.2 4;4 118.0862_57.8 2819696528 1595553070 940951262.7 883625898.4 494357573.4 466823978.5 225346297.5 187462152.8 202599844 342295847.3 256813544.3 641281153.1 692216895.6 198316359.2 314704680.8 298666003.7 262076380.1 223099981.3 233642452.7 306416484.4 301691537.3 323335104 415343560.7 299781684 347547559.9 454183539 158712604.6 368131331.8 286697106 324300064.4 181550472.5 207374949.2 405050940.9 528302937.6 167180583.5 95515420 911571893.3 393206518.6 252097653.5 364049278.1 401558821.7 466952318.5 245941448.2 225492800.6 429927458.2 402140455.6 1584693350 1599073910 1758507843 1429121192 2303916757 1417328109 328866016.7 324903829.2 294549246.6 151997449 277873654 239620686.3 373815726.3 344248918.4 305702623.2 416377066.2 716281135.6 259653902.5 211015970.4 316755099.1 467509096.8 255877294.7 116031063.1 415436161.1 289984681.3 209900562.2 318343277.9 307138210.1 429379840.8 89948457.34 215712793.2 387525170.3 508594460.5 512140802.7 475722041.1 121529764.1 950588027 392335542.7 116435849.9 382886493.9 396111476.1 133530136.5 391266100.7 301181016.3 243732848.7 244565512 468928584.9 484829325.7 1882531313 1889782935 2018527213 1914139598 1794615569 1876628210 322022863.6 312174038.2 258553631.6 207393831.5 590268869 634393810 417017553.4 222336993 494469115.6 90495326.24 706415187.9 72884400.12 415182571 235977442.2 270390940.2 284031621.9 137618928.2 228129807.7 250608502.6 150501177.6 297850440.6 347692870.6 341012323.5 501422383.3 344212937.9 265000886.2 310147423.1 214450570.4 592913506 891141712.3 162036983.7 318657867.9 355241136.9 399176466.5 287474455.2 215144054.4 137778169 185358771.3 416426341.9 221074999.5 451876686.4 470730069.4 1870636173 1946570047 1801738725 1233797221 1689598426 1580910154 313871890.5 331387642 360645293 309436454.5 274044137.7 314554461.4 277304162.5 183958098.7 319224178.8 397800281.1 376285274.3 309609879.6 355476895.4 247368329.3 275978219.6 220046477.3 205864163.4 452100788.9 269839384 339453507.5 344313214.5 208513550.9 218750239 364202187.7 242807663.6 225986543.2 649389032.7 628105819.4 257584459.1 267792680.7 241988838.6 221663659.1 707216720 364794416.5 244174608.2 383096530.4 235487118.7 428843901.4 401999802 1520000255 1644372229 1439702322 2791421273 C00431;C00431;C00431;C00431;C00431;C00431;C00431;C00431;C00431;C00431 D-Valine;(R)-2-Amino-3-methylbutyric acid;L-Valine;2-Amino-3-methylbutyric acid;4-Methylaminobutyrate;gamma-N-Methylaminobutyrate;Betaine;Trimethylaminoacetate;Glycine betaine;NNN-Trimethylglycine;Trimethylammonioacetate;5-Aminopentanoate;5-Aminopentanoic acid;5-Aminovaleric acid;Amyl nitrite;Isoamyl nitrite;Valine;2-Amino-2-methylbutanoate;D-Norvaline;D-2-Aminovaleric acid;D-2-Aminopentanoic acid;L-Norvaline;L-2-Aminovaleric acid;L-2-Aminopentanoic acid;(S)-2-Aminopentanoic acid M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=JJMDCOVWQOJGCB-UHFFFAOYSA-N;InChIKey=JJMDCOVWQOJGCB-UHFFFAOYSA-N;InChIKey=JJMDCOVWQOJGCB-UHFFFAOYSA-N;InChIKey=JJMDCOVWQOJGCB-UHFFFAOYSA-N;InChIKey=JJMDCOVWQOJGCB-UHFFFAOYSA-N;InChIKey=JJMDCOVWQOJGCB-UHFFFAOYSA-N;InChIKey=JJMDCOVWQOJGCB-UHFFFAOYSA-N;InChIKey=JJMDCOVWQOJGCB-UHFFFAOYSA-N;InChIKey=JJMDCOVWQOJGCB-UHFFFAOYSA-N;InChIKey=JJMDCOVWQOJGCB-UHFFFAOYSA-N 118.0862 57.8 1;1;1;1;1;1;1;1;1;1 118.0992_13 0 0 0 3597799.726 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 461442.7388 0 0 0 0 0 0 0 0 0 0 0 0 0 123588391.8 0 849129.2231 0 0 0 0 378075.6793 1858133.858 0 0 0 0 0 0 10875802.37 0 0 0 0 0 0 22143870.04 28365185.84 116214852.6 0 0 0 6235745.782 9450245.928 0 0 0 0 0 0 0 0 0 0 2537337.504 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10174589.68 2492840.013 14360589.07 2223612.762 2337871.544 2263292.804 2149034.022 2223898.623 2214050.078 2228603.493 2157526.093 2176068.815 2245090.566 2341201.733 2246720.155 2250359.874 2121719.74 2135103.31 2045501.396 1987555.389 2023766.864 2113010.086 1939989.593 2087289.889 2299897.565 2275411.849 2125983.073 2120447.932 2087395.493 1935586.06 2267890.248 2072024.553 2013583.297 2114876.376 2060144.028 2075212.721 1961414.594 2000694.066 2100785.436 2070436.841 2163702.145 2074837.643 2086556.118 1972393.837 2251619.847 2291662.222 2086204.71 2074473.489 11170771.12 2552923.135 2497248.374 2341470.996 2632930.482 2579496.464 2491160.66 2406460.873 2527645.418 2502434.143 2221422.603 2450069.835 2265890.323 2443541.945 2308818.258 2058084.168 2444201.379 2458350.954 2361596.165 0 2231608.935 2376771.432 2328229.179 2563749.798 2594389.355 2176155.922 2119771.896 2205494.884 2250754.92 2306486.157 2306002.794 2232656.221 2388318.987 2305816.758 2112629.421 2409165.048 2384432.152 2326993.365 2348641.708 2303389.977 2280258.325 2465514.192 2428577.63 2016299.028 5211674.541 2308881.378 10294168.34 - - - - - 118.0992 13 4 118.1096_61.1 12907059.08 8651073.113 9633125.367 7914838.866 1137691.369 2116794.873 1331371.006 3711128.401 3846308.199 525729.1035 4964990.972 3949058.463 9383949.141 3178710.138 2870947.609 2066237.16 3147181.691 1226914.942 2432967.332 4540792.145 362733.0856 1218698.079 2521511.015 2072643.539 928857.5556 925302.4342 3049239.407 674517.4217 1408705.284 1219964.843 1390771.611 1696177.538 918296.7163 1964065.938 0 2832116.651 4039723.008 1215248.122 2031909.558 1257542.303 1044096.933 2037303.932 2832521.804 1522118.514 1048119.06 1661430.558 9573314.493 8260001.451 10893019.53 10649769.29 12030633.06 9531610.638 1417768.113 1377608.255 2462952.869 2016267.825 1273085.814 0 1321182.9 2231509.447 1664785.644 4155805.036 2737466.381 850056.7971 1354931.726 1380753.871 2383961.928 4181297.306 0 1772037.351 1653920.467 5129340.872 1240139.316 1395072.181 1407457.226 2409905.561 807026.3583 1253682.295 1830266.045 2405163.725 1374083.41 923637.7168 3559786.552 1692129.765 2467825.895 3709679.767 1809541.765 7657450.437 1918264.406 2432027.377 1329750.77 2865751.572 1359155.972 1448129.191 9663215.662 9036186.476 10250755.28 9092532.419 12180264.91 10258932.04 1389232.974 1407508.411 3433064.283 3699735.444 2515203.363 2570159.114 2112156.425 4899904.022 1978680.454 0 3003773.312 0 1736064.034 3810103.761 2015443.209 1983818.542 1969913.724 3292383.998 2450012.46 1064592.35 1258688.274 1391930.062 951305.1084 1678930.142 384024.9649 2988018.926 1109688.517 593218.5262 3166885.784 5320156.245 765356.6037 2779012.95 1220343.19 1936679.247 2117925.373 2220778.724 1689012.758 3771664.288 1714922.642 734877.3621 2002784.58 1899823.297 12125051.48 10439795.83 9919209.313 7715501.709 10290795.72 9067558.631 1723611.762 1678384.339 1645238.431 1476923.787 1257945.765 1641328.548 1319430.863 1501891.723 1490420.426 1831115.453 2135796.813 2489365.053 1503218.088 2734050.67 1959622.779 1714497.331 5154433.427 2008030.466 1444750 1819860.241 1648115.699 1653517.577 2797641.414 1462029.195 3050381.11 2208169.144 2856991.544 2760138.923 1992015.293 2110910.504 1521820.477 1779627.356 3770317.101 1416063.7 1929972.81 1750879.769 1771673.395 2190793.529 2011795.323 9377893.353 9183197.763 8777863.262 17924506.38 - - - - - 118.1096 61.1 4 118.1145_18.8 0 0 0 0 0 815736.7077 0 0 0 0 0 0 0 0 0 0 0 0 0 837838.7049 214423.5576 0 0 0 0 0 0 0 0 0 0 0 0 0 83184062.01 0 0 0 0 0 0 950043.9226 1060860.89 0 0 0 0 0 0 7069628.921 0 0 0 0 0 0 16516942.3 18542591.51 88104025.24 0 0 0 4122441.441 7901997.929 0 0 0 0 0 0 0 0 0 0 2906399.322 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9197262.214 1458020.377 0 1048604.035 1413541.167 1528579.697 1313194.559 1226826.488 1554594.875 1381045.787 4599220.878 1475003.962 1312115.824 0 1369212.599 1329247.454 3017876.564 1349736.495 1358246.901 1329167.804 1435145.305 1500380.211 4453195.119 1213907.64 1536134.306 1469853.565 1355803.731 1133482.135 1388517.283 1279358.984 1487586.031 1397315.121 5969498.457 9439817.063 1353892.136 9067158.231 1391498.955 4758208.774 4856451.589 1331808.367 1390711.115 1261669.806 4655943.646 2861735.282 1414264.941 1448258.084 0 1315689.675 0 0 0 1171632.592 1371288.741 1240414.702 0 1272980.743 1436073.641 5494001.481 6273929.674 1102191.451 1328101.368 4989042.728 2979896.64 4171387.608 1266934.234 1346878.42 3780982.236 1254323.515 1281717.149 1185741.113 1112912.636 3815086.02 1177623.798 1235329.858 1209048.438 1151824.746 1180456.562 1327602.101 6213850.943 1143775.792 1188581.559 1214285.365 7014766.021 981769.7602 7141781.109 1196910.87 1257196.221 1354193.835 1292498.246 1370405.422 1392614.359 1223145.436 0 0 0 - - - - - 118.1145 18.8 4 118.1226_180 119824507.3 18229441.26 0 0 67773935.94 148487998.9 89653579.53 107494862.7 72642913.79 89922364.9 124428447 91442308.92 0 117028943.4 54533078.55 94708603.96 92427510.41 87020628.26 79883734.25 0 82418476.11 87992348.78 71344514.21 0 264227985.6 91345691.73 124001181.1 0 115868631.7 86357068.97 47942212.57 72392394.89 124550953 111622273.2 0 126917228 94992174.2 97145757.11 57336408.24 87575797.32 101378694.4 97737047.77 103975134 130444475.5 117291805.4 112964335.2 0 68335831.17 49909141.76 194807922.3 57357469.77 86127170.87 66445815.74 113353026.9 130254425.4 99291006.46 79373199.61 119315784.9 0 70169496.16 104652658.6 5490506.511 78165149.57 125382665 73697692.72 29187767.36 41491248.83 49940456.62 33575203.97 10056829.52 35991817.04 57094624.9 32988454.6 116376869.1 66447578.94 40412670.9 72116033.04 7107982.861 77293651.32 68782069.17 62707148.94 90184831.04 30549741.04 55717896.15 74281987.16 86741157.73 40888854.24 72928788.83 26086978.52 84633725.07 2084786.368 62777235.89 62419267.59 38633676.08 183039380.5 154475499.9 214470570.4 85176005.03 178157450.3 152613177.6 196721846.3 103784774.4 68642930.63 36158144.07 84645499.87 80757805.05 45311263.48 48330158.08 64909347.75 66133881.02 27169391.99 91629465.9 94668880.9 27894175.43 83010048.89 48428479.87 65891569.32 137467511 32212343.38 61310607.97 41396337.77 42749478.31 50161416.23 126966578.5 100372484.8 17320958.03 28339762.84 92679320.76 42788337.42 99077417.53 105939043.8 27148463.77 78853354.26 70721468.1 24038599.49 36297723.54 20012461.64 46287962.49 87046519.23 50645492.04 72081885.9 55051233.16 80602606.9 96103594.2 61296187.46 71284167.94 57410491.18 9065394.322 172174594.1 135402884.2 41565779.81 59130035.18 130558356.3 141540416.6 114371603.5 100343970.6 74963749.3 82939467.62 12033502.64 95139754.85 11479134.67 34998233.35 12016509.52 10713155.75 68536878.41 19664297.36 16646192.44 116186734.6 141918498.4 120673914.8 9196111.278 62746082.53 30738428.2 42689603.12 79873781.74 67084164.64 34009742.66 38366103.11 58766088.18 57080756.36 102802210.2 73706700.88 78851404.79 91342107.26 68480617.65 133560736.6 90047179.6 110460262.7 88310726.09 79936933.97 108858214.9 C00854;C02373;C02893;C08492;C19263 Cyclohexanol;Hexalin;Hexahydrophenol;Cyclohexan-1-ol;4-Methylpentanal;Isocaproaldehyde;Isohexanal;Unsaturated alcohol;3-Hexenol;Leaf alcohol;3-Hexen-1-ol;(3Z)-3-Hexen-1-ol;cis-3-Hexen-1-ol;(3Z)-Hex-3-en-1-ol;Methyl isobutyl ketone M+NH4;M+NH4;M+NH4;M+NH4;M+NH4 Multiple InChIKey=ZSIAUFGUXNUGDI-UHFFFAOYSA-N;InChIKey=JGEGJYXHCFUMJF-UHFFFAOYSA-N;NA;InChIKey=UFLHIIWVXFIJGU-ARJAWSKDSA-N;InChIKey=NTIZESTWPVYFNL-UHFFFAOYSA-N 118.1226 180 4;4;4;4;4 118.1226_279.3 180382598.5 176496376.8 171618987 214029909.6 175066536.1 126741594.7 214069975.2 179150483.3 262178640.5 133752203.1 185643615.7 198250579.1 249260115 177488737.6 250308333.9 0 196427282.3 249946913.3 221577695.8 0 221391992.7 204944633.3 173049652 224012421.7 141934275.5 215293354.6 238560797.1 150249093.5 261340673.1 120394580.4 180177219.1 139975295.9 143447712.2 170878546.6 177572630.8 153015105.7 181060823.5 207354932.5 270960597.8 180947129.1 248658253 128203586.3 160510889.9 0 203736702.9 192609772.9 83295024.2 187841273.3 0 241552345.3 227197165.5 255206206.4 156978671.8 214897697.2 263940601.3 240103140.5 223262711.5 150187135.7 214367654.2 193450244.7 210066832.4 264660939.7 212676635.5 246844229.2 167248062 210635435.2 161018640.5 161379445.2 156239007.5 31141192.28 151282538.5 123836473.3 255602655 186090574.9 267077550.9 102067330.1 174252111.3 64825302.41 134418538.4 192747412.3 105449515.4 144208892 143688954.9 108188684 255324137 172593377.7 31577545.78 211822336.3 137610889.6 111202794.2 194218002.2 120865900.9 158574370.3 132601639.4 175485073.3 202275971.6 207771011.5 221807730.1 225186127.8 213879212.4 196858416.7 181315138.7 230519899.6 190379947.3 0 187444146.8 197131510.4 187028345 220736947.1 231653200.4 160042374 197236515.3 180965046.8 194034780 0 196713512.7 0 240679421.2 277513217.2 163420805.6 203290250.9 123454463 185742144.7 204360154 214340653.1 160659564.5 176891334.6 196099982.5 209175237.4 173186116 203000611.5 193103766.2 245235687.6 205535138.8 197307030.3 190162940 187397663.5 170807682.1 160113323.9 235188956.9 138726447.1 0 178582687.1 164449469.9 190314255.2 109778756.2 272004656 233458615.8 246833699 234610638.3 152778560.8 248602607.5 67156928.43 166910812 120333056.8 206447601.3 167762673.2 144813647.5 88998705.46 182744686.9 179444416.7 180899896.1 182026504.8 124667636 93081032.36 223823426 134754197.3 210531055.1 173996184.7 62912842.32 238572335.1 172696328 241756300 148198245.1 213658521.7 161962403.2 197976668.1 139354445 132977729.2 165828247.5 162744941.1 153854678.7 224438493.2 192210803.2 89828088.71 204892770.7 192563644.7 105014197.6 214033961.9 163048388.1 197000573.5 C00854;C02373;C02893;C08492;C19263 Cyclohexanol;Hexalin;Hexahydrophenol;Cyclohexan-1-ol;4-Methylpentanal;Isocaproaldehyde;Isohexanal;Unsaturated alcohol;3-Hexenol;Leaf alcohol;3-Hexen-1-ol;(3Z)-3-Hexen-1-ol;cis-3-Hexen-1-ol;(3Z)-Hex-3-en-1-ol;Methyl isobutyl ketone M+NH4;M+NH4;M+NH4;M+NH4;M+NH4 Multiple InChIKey=ZSIAUFGUXNUGDI-UHFFFAOYSA-N;InChIKey=JGEGJYXHCFUMJF-UHFFFAOYSA-N;NA;InChIKey=UFLHIIWVXFIJGU-ARJAWSKDSA-N;InChIKey=NTIZESTWPVYFNL-UHFFFAOYSA-N 118.1226 279.3 4;4;4;4;4 118.1307_13.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165025.7227 0 0 0 0 0 0 0 0 0 0 0 0 0 65271495.85 0 0 0 0 0 0 167746.0266 1245864.604 0 0 0 0 0 0 7359200.388 0 0 0 0 0 0 18599671.51 21044814.42 83449032.17 0 0 0 5376047.84 8482464.778 0 0 0 0 0 0 0 0 0 0 3578522.752 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9030660.829 3189844.624 0 2920839.587 3205510.531 3260127.415 3016391.523 2973739.044 2998843.309 3052046.49 0 0 0 2882151.313 0 2983447.993 3041327.753 2966810.165 2930857.784 0 3124243.144 3075767.82 2870812.503 0 3286667.472 3221242.705 3041760.857 2997224.493 0 3037020.378 3037753.263 3008061.565 0 0 2952571.372 0 3041197.585 2999269.313 0 3117654.281 3108010.81 2990585.14 2987743.535 2805751.418 3315608.929 3200658.028 0 3007404.414 0 0 0 3108134.541 3314101.463 3310748.619 0 3051966.786 3233525.063 3201883.816 0 2961519.05 3155469.536 3197122.168 0 0 3106444.253 0 2990100.723 0 3076946.025 3220719.641 3118603.51 3132849.629 3198080.322 3050909.49 3025958.677 3018714.289 2946617.061 2982703.807 2972431.737 0 2990120.829 3019375.706 2972876.842 2949671.782 0 2969799.935 2967392.766 3157860.066 2816707.55 3156130.953 3151566.205 3103342.387 0 0 0 - - - - - 118.1307 13.9 4 118.1461_12.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430261.594 0 0 0 0 0 0 0 0 0 0 0 0 0 107913772.1 0 0 0 0 0 0 259070.5988 1629853.891 0 0 0 0 0 0 9593747.516 0 0 0 0 0 0 22661805.85 27796154.69 118384283 0 0 0 6810899.69 9995215.983 0 0 0 0 0 0 0 0 0 0 3093840.572 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8864532.577 3456144.432 3352003.901 2752471.405 3258941.923 3167311.447 3199772.524 3301043.809 3124036.549 3242122.204 3232249.644 3223732.823 3252777.366 3214076.861 3645372.952 3300970.718 3110083.402 3072422.207 3301034.895 3148798.169 3245774.944 3186542.259 3068598.328 3155429.791 3304785.683 3030450.458 3115559.838 3080875.742 2995322.471 3030755.298 3105063.335 3177786.558 3070880.177 3124622.164 3084168.378 2921108.917 3097654.459 3106348.658 0 3106507.318 3159294.672 3076153.386 3038939.647 3146963.777 3211256.639 3217761.689 3133834.235 2929951.079 2973215.282 3229967.636 3149283.73 3139282.39 3351913.297 3380890.675 3104593.403 3139406.101 3160610.55 3424192.864 3188383.75 3158118.649 3212337.964 3090440.503 3230994.28 3212125.888 3294271.837 3274363.948 3271544.293 0 3075496.331 3039945.382 3169490.455 3359025.897 3325872.859 3033888.345 3064446.657 3103398.063 3196438.645 3107123.863 3070314.11 3001162.674 3182126.686 3016149.421 3313545.103 3118299.658 3098872.155 2925477.028 3138091.869 3166953.568 3139658.344 3166185.594 3132238.876 2942345.152 3049420.547 3105452.153 0 - - - - - 118.1461 12.9 4 118.5477_119.9 220538.356 2499054.247 1080913.701 738853.0247 3503548.392 3088899.412 950458.4121 2146669.046 2304397.941 2655376.439 3709652.168 3837438.829 3226524.537 2847323.995 2221933.469 5777452.979 6177746.576 2745301.031 3774560.403 2618425.826 4103248.214 4811699.006 2024684.431 1791421.857 3497300.406 2970813.686 1963926.453 3060648.847 3237440.505 2197930.81 2392866.764 1995098.949 3068883.379 2517228.514 2519995.997 2430117.329 2617168.011 2720339.541 1456153.478 1903045.208 1593817.517 2673531.854 4395590.39 3542894.268 3994302.433 3426368.967 703586.1047 490392.0128 1788040.693 3108316.281 1908769.459 1779096.125 2778298.143 2612846.189 4505888.517 3187294.907 3630141.463 3739260.853 3611120.451 3891645.566 2214130.063 2513796.159 4523308.616 2699453.482 3643104.731 554912.4284 2063874.792 1204025.57 2004600.333 1722852.871 1212698.629 2389129.513 1153538.141 945328.7313 964899.6 3924117.719 2357834.385 1565499.461 2077612.523 2792586.396 1986214.487 1310094.426 3983898.045 3553145.651 2555773.153 2598244.018 1475579.038 2091758.147 2697114.762 4584709.851 2127486.78 3775394.713 4015988.298 3434814.676 562538.4289 576571.4163 1227284.138 1144105.103 880692.0749 975094.6593 1239341.958 1225006.469 3400201.57 1597244.804 2940395.321 1840065 1623046.908 1888326.735 2341656.129 1806701.173 3570747.325 2677665.57 3632801.798 3347781.49 1951288.754 2518302.841 1791899.697 2401380.356 2831043.441 2148598.72 1206948.168 1176726.652 2542904.929 2366988.441 6104919.673 5125745.362 2613842.952 2849749.173 4143021.755 6750965.472 4571595.848 3516676.786 3831702.904 2272204.567 3303100.138 2281222.932 2293849.277 2322361.649 2687880.779 2561549.757 2492320.243 2205916.569 889243.5025 800871.137 1133034.053 1211089.105 1022321.994 894701.227 1026100.35 1011659.95 2838548.898 1057370.682 1417128.814 1110441.516 2664088.366 2498337.126 1714651.205 2696473.211 3131710.168 3427848.836 2918741.642 3687542.143 3702526.457 3879178.34 1673523.712 3892322.53 3142217.2 1071104.7 1045477.572 4001777.52 5298932.149 3521056.659 1882652.27 4424951.836 4996567.905 3721578.743 3957559.608 2815893.281 2205636.182 3863904.803 3344168.137 2922966.588 2732127.817 2394417.028 3051862.374 2519141.631 2556230.976 884453.2013 598872.9745 1210589.144 843559.9918 - - - - - 118.5477 119.9 4 118.889_51.4 1661383.492 1843622.119 997255.4294 1031302.033 140183.5708 3090893.199 2832340.583 272618.87 1922110.736 301318.3073 339004.3428 321619.3557 2921307.393 2338302.548 294679.7299 293608.3701 2232537.755 448759.5668 207073.5671 2754017.832 1799015.443 305777.4397 693674.0952 158946.9666 2232788.813 1185323.169 913703.5159 811732.5831 1162669.885 5227548.667 1563278.666 998169.0503 717079.0465 135008.8941 1292986.246 2941145.31 1623853.088 330378.3765 221585.8411 1765896.609 425125.5329 1995931.91 1620391.262 337749.6568 802713.4738 462237.5075 1045471.435 886131.7307 2211463.967 2891774.635 966210.8992 1147511.129 786922.4425 1609882.384 422595.7723 1635518.214 404841.4728 391493.1812 1505246.435 987791.7388 1471949.503 1407664.205 2088022.154 2066145.485 494032.972 325131.2971 306721.166 402090.766 337148.674 779335.1378 836303.9342 632135.5865 1078240.356 1180150.304 1045407.704 620185.9104 1957551.765 793734.5568 1818902.731 376807.5578 1234823.369 2372116.935 3700379.115 4413217.094 372126.8964 799363.6714 2363436.15 697738.9648 342035.0047 366663.0231 326560.394 1978005.113 2120541.008 1027701.854 1035335.362 890752.72 2684016.219 3014153.772 812488.4155 903808.1749 581728.3027 2597135.301 667305.241 494385.595 310684.9515 1811056.474 293791.8353 2189745.244 1194615.533 2105267.191 4524382.702 471773.5615 1988321.43 341414.2585 1012957.459 380392.137 1732564.092 1884457.676 716582.5749 2908924.378 2077177.358 1053391.396 847607.7224 809932.4322 1260727.09 942950.6092 429388.1672 367523.8803 390841.2515 1240677.968 848807.4201 340913.3162 298498.8216 1957787.512 792171.5012 553236.2606 617469.4569 364588.8992 2207809.304 3148317.257 282519.2494 1079361.752 808110.8871 741722.5306 2438916.542 3196289.135 1018924.002 947871.7133 763168.882 709939.6446 969022.0007 336827.04 595897.4581 832630.7205 1481496.137 860534.8359 265341.9029 5268078.82 489767.4709 1142232.388 1502996.093 939271.7312 204701.0921 1187832.472 179898.9316 852309.938 1983977.397 683351.0199 143997.1255 1544800.663 1430363.367 2161972.997 350363.5783 346635.8411 1500424.801 2892477.783 1404469.457 207030.5428 0 1923043.527 1800686.715 1884957.837 1153612.769 645567.6308 501846.8028 1545095.647 257199.4158 1043741.566 944205.9767 3281441.358 2086551.015 - - - - - 118.889 51.4 4 118.9598_109.4 133518.0816 310883.2622 0 0 474175.1416 908818.8375 234868.187 652647.211 600077.1888 414112.4316 392989.3607 575218.0488 382855.7666 387089.4365 288609.0687 554490.6437 214507.6551 469539.0722 488216.6316 135687.0451 284230.9715 355223.7156 182570.6494 196518.099 774970.5033 698321.6431 316490.7328 370921.011 638596.3171 707580.5466 284997.69 309992.8982 680380.1521 214745.426 622263.263 556449.9321 589180.5913 514268.5738 195957.1082 684107.1655 419142.3091 825523.768 588689.7243 386875.3497 530936.8059 417823.4233 0 0 0 0 0 0 999245.7526 753684.903 576461.4458 1262402.419 1423577.701 927727.7838 647752.3566 396801.5271 552452.1235 475632.4098 280243.7262 267751.4198 316777.1195 363722.2386 416082.6317 291199.5677 285056.0612 336031.1654 301898.3514 348465.8249 486606.4866 516235.1997 241984.457 239922.4059 507362.8798 605199.574 576414.3872 447490.75 721225.024 719301.5017 358638.7282 460424.8194 336527.0459 0 429633.7577 169857.0788 278141.3811 0 195328.7485 154734.7822 72280.38357 395418.5911 254676.1744 0 91994.42775 170204.9698 153836.154 271291.2285 773313.2836 441537.2288 1122303.959 328883.5702 402074.6937 238715.1807 444118.4634 761288.5189 256747.7631 316994.8282 565632.7632 443627.3213 151415.134 452305.8382 618424.1455 501243.3986 439875.288 717844.3553 309068.5438 298917.0571 393111.3509 467807.3958 644162.5462 383820.7322 173620.5982 256253.8824 461743.8909 548932.5634 1051893.083 131470.0188 319201.7724 351713.9168 181116.9051 289387.2577 394440.0819 287173.9232 354323.4514 282670.1139 417832.3206 314811.1631 322839.6927 613214.6618 403593.3086 375294.2137 270050.1362 0 1072045.576 0 437688.1896 417932.2073 351022.3859 397194.8759 372622.1341 442773.0188 272933.2398 416996.4804 428157.2417 482003.0697 406903.9076 303246.1973 445220.5708 409558.1753 250435.5211 232563.106 205459.7484 276312.1137 443003.3322 412486.1761 440492.8531 412165.2476 821976.183 489075.4534 526262.574 575791.9134 261335.4493 229792.5804 225228.0015 294578.9247 311367.5767 290215.2407 244006.8823 356404.546 365770.3101 407190.5408 350991.5516 388836.2611 390986.4822 315628.8468 1685760.965 198981.2398 350524.3175 - - - - - 118.9598 109.4 4 118.9599_288.7 777096.0125 0 333586.5489 0 359081.205 332765.063 745177.3394 510213.0273 921216.1211 567132.8482 517063.2751 528138.2675 408798.1321 1086996.491 785266.3002 765101.0007 843933.9337 828081.9608 601992.6679 902091.9403 405406.7871 850796.5157 394882.0683 603086.2071 457487.1155 308414.5444 573841.2527 485843.727 706992.6112 672340.791 799713.856 1223037.416 805411.1362 747041.7662 633776.7861 523486.5913 295172.6569 791116.917 655546.9335 687143.2354 602842.8869 550269.4707 582310.6449 814863.9007 443000.8752 393658.4594 0 372544.8279 0 479994.8794 0 0 660541.9991 314935.6746 682363.096 486129.671 938105.0406 761727.4851 625433.6502 720185.2283 764391.9771 569499.8299 611930.5568 951382.1895 943238.3898 855651.5185 444659.0552 853817.3266 597262.8389 731581.6493 511446.7847 575816.1731 398251.9497 465001.7156 253983.6204 353683.0161 521694.1952 846114.0881 655844.0064 774150.4535 1163625.529 1391087.976 1003661.097 512566.4041 536148.2149 340650.7935 388570.6251 447944.1292 360696.787 574537.964 484372.6309 415188.2975 652451.1648 736859.505 303281.1625 0 466414.6342 0 117621.3057 153524.0138 483311.6258 531802.0387 776100.8364 760746.6516 641774.7434 877319.2548 659429.3011 493239.0218 813741.6934 573458.8964 937750.6943 954723.5856 985150.441 1125870.525 912806.5284 617879.0167 681270.7787 440480.8541 676860.6582 306305.5723 426621.1074 667102.1708 434767.7252 542523.7068 563090.7297 690551.8986 456197.79 1062301.007 682286.2405 725566.6306 854936.0635 427777.7284 446587.2985 500657.3222 507986.3425 617548.8408 593311.2754 718916.8638 578183.1063 721287.6153 540908.6199 802914.6585 732758.5132 303549.5486 0 0 0 0 611862.3073 444500.4317 466546.8701 661924.499 624552.1346 809217.9971 366132.35 378202.0349 1059834.092 966284.561 982408.6589 508800.2409 546616.2973 653066.0545 687740.7401 757324.1944 517857.6362 716210.4488 371731.3954 607607.7591 607485.7833 1030945.166 760923.4679 700995.8405 761527.8206 646840.9456 346274.371 320428.9188 668665.1432 494422.8841 868176.5286 448788.1383 374918.9511 137687.432 583486.9424 665999.4387 1318735.464 934921.7754 547003.5409 1087556.946 0 588198.0117 441079.9771 - - - - - 118.9599 288.7 4 118.9629_110.5 0 0 0 0 1174288.461 0 0 385766.8171 0 0 0 303933.2642 0 555949.5316 0 380477.194 376628.5102 0 0 359121.6332 0 0 0 368559.9326 0 0 0 0 201913.3894 0 783809.9833 0 0 1563699.649 0 0 0 624227.165 0 0 0 0 0 0 0 0 0 0 0 0 0 0 444067.6161 364945.9603 882508.7969 507270.2397 758905.9787 562403.9779 506153.3855 644599.5561 775579.0161 271846.9001 1062236.754 369686.157 1233556.138 295191.4686 162921.4501 1697355.57 157233.6 325946.1329 231771.3929 158434.0896 290433.258 276879.1774 301064.6032 0 221117.5305 338622.6851 554659.3405 778418.7593 507209.7649 390596.2922 732805.3023 0 368620.1275 0 0 923864.569 136186.4315 0 90550.45732 1572234.448 0 0 160095.8605 0 3546848.078 0 0 0 250430.6385 263299.0698 0 432245.7376 0 160475.0903 176143.1796 0 6281520.302 271321.7509 95013.85436 299126.7543 105381.0162 272596.1489 245567.2495 255758.514 234505.8077 0 1231694.094 0 252983.3543 276723.611 212123.243 100268.7251 0 0 1926101.382 281114.9191 0 136367.85 95237.27823 113144.9959 0 230520.4353 0 161055.2084 908816.7052 107881.3058 0 0 183587.2123 178666.4975 288202.0127 293247.1786 515559.3251 0 0 0 257111.1405 268655.248 0 250628.7576 240153.8973 260844.0032 206813.946 208718.0082 217821.8145 0 297291.9177 198680.2735 0 0 0 0 0 0 207241.854 267429.2057 269391.3296 285168.7137 214545.0828 225796.6013 278807.5856 201969.8339 0 1457280.777 0 2232987.845 232973.3487 0 0 217059.5054 233293.2106 211252.8617 235882.3247 237393.3539 239933.624 0 0 0 0 - - - - - 118.9629 110.5 4 118.9674_10.8 341149.9472 433988.3972 392557.6864 369542.6072 420232.3572 493052.002 543589.8088 668170.8636 488704.6421 496424.1052 463800.6327 503360.8306 532269.7521 595037.5481 351614.7478 665440.2024 565300.7087 566033.3743 577499.0431 466646.1145 463122.6437 578043.5063 231115.1522 665006.6751 576922.0618 457716.5735 588980.2516 600361.8913 511191.9489 594360.7102 519494.7242 551917.0447 508740.7136 517964.3568 485445.9208 543918.4435 491983.2197 586170.4534 496308.4212 652704.3114 491961.9246 439852.5992 593296.5322 564953.0811 576474.2898 576013.5681 449344.1575 436599.9211 453745.6183 482269.6383 471513.241 473832.3631 531407.1021 515873.7379 665900.0374 787759.6323 640567.2838 643389.2759 675301.1968 708629.0468 429258.4005 609097.5418 624785.4743 573675.0974 366128.3222 333858.0839 386025.9231 444174.3885 407346.4789 497214.6265 459916.7338 644941.835 448073.874 462114.4734 352894.4974 493352.8114 462781.4788 497261.2661 584305.0297 456163.1463 527242.4289 671556.8775 636261.795 631671.6852 508296.3048 531711.7541 373019.4662 608747.4462 500786.4392 572425.9944 425126.0162 366762.8892 470470.7273 423532.7969 419216.2462 451072.5583 361968.8809 491107.5564 451898.3734 487695.3927 528823.8373 457863.1121 465918.429 414785.3504 540704.7963 455556.5633 562948.4798 698927.0891 406559.1462 468244.2992 619897.3074 584868.8515 620212.032 606169.2201 0 535998.5265 507727.4171 399838.7252 481670.5429 629887.7724 647341.0305 476214.1724 480579.9558 512586.5408 552045.6142 426149.1393 532114.0613 410682.3384 425194.8756 504576.3073 562153.2958 504852.8183 666803.2875 302858.91 440956.4356 543977.4164 376693.3752 469454.2498 525036.4085 494238.0567 542046.562 665136.4925 468647.4729 395963.2766 529892.9561 453575.8288 391803.9879 448288.1622 386191.226 606414.4121 333689.4684 549738.4765 447158.9432 455542.8797 448946.2179 532854.8724 453979.9507 483652.0075 475017.8824 402772.5814 478674.8293 505757.3602 484232.3474 513963.7678 432364.1135 520800.5057 471481.1608 503821.3955 564904.469 585009.0628 640685.368 656782.8259 585106.8161 612038.0354 525655.2113 506972.722 484953.1375 635082.7186 355953.9979 577010.8959 496168.5487 403360.5993 567781.6368 694039.9389 575980.9283 581337.8836 559687.5893 545145.9444 464929.8175 425297.7864 425885.4298 - - - - - 118.9674 10.8 4 118.9674_111 897578.4683 743099.1046 1529225.117 365089.0591 947300.3857 2005799.576 2768430.458 2750116.687 2237653.398 2175779.791 1468718.771 1787709.442 2051074.895 2304537.932 2400415.816 2185123.469 2833466.981 2840340.917 2698421.458 2113587.684 2860440.527 1518941.754 2068456.89 2027084.291 1363153.348 2176904.359 3133703.761 2815832.204 2452523.896 2250591.112 2374409.497 2037782.958 1982480.331 1607763.546 2450337.206 2064588.255 2547142.777 2338711.277 2427375.183 2419757.897 2069577.367 1779083.754 3085994.15 2357929.284 1786770.848 2084863.749 511485.794 0 0 289704.5923 301692.9523 231767.4043 2488537.304 3095732.31 2770167.57 3052074.07 2838670.546 2861058.397 2237259.76 2956896.045 3750111.893 2646689.096 2199665.454 2102390.275 2537693.094 2014818.434 1972622.427 2354554.621 2468474.135 1403747.798 2379769.873 1737257.928 2651440.744 1973335.974 1861858.385 1816186.835 1630626.268 2292741.107 1046947.707 1995550.57 2291323.754 1858285.082 2397628.733 1397971.057 1776583.395 2509459.443 1898359.235 2192313.238 2164195.787 1919242.061 1955390.138 2151477.18 1732364.336 2212181.234 1057487.054 371998.4096 717716.0777 700506.5337 722292.1821 745272.4792 1933909.913 2411977.151 1984880.349 1471296.649 1850003.277 1611418.165 2193419.841 2547195.497 1342497.255 2089072.888 2516296.876 2069316.987 3564063.481 2216731.343 2791712.826 1420448.923 2447800.574 1688285.213 2111448.588 1626280.594 2368408.838 2639183.822 1913132.052 1634298.131 2053753.358 1785900.284 1537754.998 2080093.815 2666872.967 1944709.866 1123333.11 1869600.29 1441497.94 1797479.761 3232635.178 1265056.193 1685054.104 2135308.367 2787897.633 2800664.299 2072795.38 1778579.844 1541878.644 1522034.346 1257514.95 1543150.685 996349.6571 763758.308 1952848.04 2201872.554 3094703.892 1678805.623 2523270.179 3008046.266 1917798.558 2519824.075 3151972.383 1490892.296 2571285.109 1042244.754 3181444.932 1931194.344 1465034.953 1964781.061 1846880.25 1291420.17 2386910.778 2579697.713 2152913.158 2177681.579 1568254.276 1714000.319 1922760.508 1384604.124 1988496.959 1513799.465 1752738.182 1465286.33 2019729.906 3062037.754 1948477.566 1708920.074 2615160.469 2409884.678 1529969.12 2189117.912 2811260.425 904825.6268 719088.2479 523688.5835 1327850.899 - - - - - 118.9674 111 4 118.9839_268.4 0 933812.0403 903988.368 729482.388 464010.601 706149.2389 588533.8188 694583.4575 793934.7449 321142.801 559464.0144 809753.9505 697514.5497 717862.5112 307999.4683 662199.0384 626529.8264 249253.2513 455371.0571 461484.2996 522434.3262 277911.0984 524765.2831 443549.1317 650356.7694 531731.3373 315899.4773 482573.4143 314174.8974 569556.5053 751142.7408 542896.4891 302785.0417 453355.8879 637280.7092 428352.7167 582201.8829 747258.9685 575829.0287 313886.3886 351210.5962 431321.4908 447056.7791 499002.6958 464750.3672 489338.1134 467653.7181 605279.8126 355869.2735 438430.9886 497852.1868 406848.9754 674446.0129 605491.902 374987.6962 650866.1525 542034.0429 578892.9738 609829.8872 455062.0819 870374.5254 565237.2481 863902.7161 584140.758 678237.1197 796992.5316 594795.3123 612766.5487 680690.5806 292483.1566 442603.3287 518514.9468 453101.8104 554030.8212 339962.0977 272347.7138 500469.6279 558800.8152 422402.9598 563384.3545 644254.086 740889.6444 289410.816 596938.7089 430307.3072 639222.7225 674381.0867 574563.7288 483128.5085 403615.9841 296685.0464 575686.6189 527573.815 335834.7066 622387.6944 245772.0925 389267.2961 646900.4729 245553.6204 423636.2868 536373.0894 218118.3017 581524.0641 385072.4188 456939.2086 601455.0786 585022.7354 565318.687 801419.8192 394042.4572 866542.5351 444284.2595 331871.5729 865601.5804 552760.0394 696348.9546 501996.003 507788.9406 380494.0678 655288.4599 351426.7146 550765.2834 600956.1775 457431.3219 228261.7758 556611.2505 353407.8951 580832.9843 611929.4565 539906.9723 696661.192 641550.8615 712242.0943 638999.5083 791004.8343 769779.9011 432841.3516 389991.8553 340676.1593 519268.757 292342.1446 532746.299 267542.1777 334415.2898 593143.454 495371.3289 796573.3607 603702.9929 341148.2283 418341.6619 212925.1783 435962.874 590492.2016 676526.5297 699110.4573 361794.9464 441036.2991 620142.7453 360256.2915 417401.6746 378357.9415 465142.1707 647092.1831 735396.4763 547774.9979 608291.3846 784593.744 701131.639 680072.1621 591336.5191 414020.6445 1014249.369 316691.4281 571273.4288 639384.4956 535990.4807 659652.7121 445849.4522 536404.9107 415308.636 443633.5887 387606.9995 659818.1498 410277.4059 670769.6293 683746.0505 329551.2908 540027.8309 352006.1268 410929.1304 577194.0959 C18946 Thioquinox M+2H Unique NA 118.9839 268.4 4 118.9913_113.8 0 0 730118.1278 0 2125311.967 2296379.558 0 1146075.786 1335978.334 2776750.28 2849523.501 1930912.071 2843852.983 1765635.542 1665994.373 4238350.985 2882834.5 1153481.131 1378728.954 1005024.638 1901642.938 3235560.184 1018976.566 1411192.923 2527869.234 2293058.606 935443.6123 2035472.343 3347803.255 1975786.129 2669967.436 1566706.915 2529976.247 1927594.345 2751299.229 1557676.73 2391067.895 1864162.785 1099857.861 1161419.094 1798489.004 3086974.056 4517455.538 3219577.791 3196319.983 3463865.289 394119.653 384508.1618 663157.8183 361932.5218 377116.6694 962640.1489 659543.5951 819996.537 1446830.369 1601686.665 1359928.109 1313966.576 1732414.406 1626835.166 820286.6799 1476547.233 1718065.67 1899041.501 1292643.848 1542610.893 1581885.242 1483439.517 1903993.941 1609944.067 1688143.706 2414249.781 821410.0111 947838.9676 1790789.834 3013215.439 2487049.538 1736006.176 2802085.863 3368421.556 2120384.443 2383225.052 4052723.702 4077999.488 2664401.361 4600990.492 2747022.067 2531431.96 1861163.95 4269917.377 1918646.16 2802887.369 3108136.65 2952947.968 389155.9344 279814.5634 386203.3686 219344.3981 327133.3249 286008.9347 613401.8076 552156.5696 2701101.511 1322941.605 2412115.78 1534145.995 1689515.761 2422116.655 2402943.944 2310665.134 2701954.121 1620997.752 4175282.218 2976809.913 1899466.824 2447177.305 1803588.072 1984690.9 2342103.765 1915748.602 553871.0939 442159.3554 2008766.505 1882907.46 3104551.895 3249677.627 1959329.091 2816914.709 4693455.924 4479779.307 4375857.364 2377433.262 3503633.159 1658637.577 3265358.019 1684425.225 1971572.68 1881839.294 2561235.038 2196514.045 1796051.671 2099723.133 326046.8599 395014.5906 343522.105 361226.0921 347048.3481 483918.9994 626182.635 659573.3238 2694312.626 892916.1999 1002011.808 998630.0981 2187383.7 3005310.997 2275572.001 3121544.89 1905539.653 2748082.334 3312461.29 3709807.192 3008565.821 2285890.38 1816155.385 2689960.05 2073360.866 607437.5845 571508.5543 3788597.956 4282793.388 2567452.898 1055166.91 2574406.953 3310576.902 3411808.898 2638032.332 1694471.47 3779444.127 2280316.826 2331928.548 2426630.157 2056034.749 1828614.67 3650580.14 2292129.783 2080243.243 495679.1883 499519.6422 414973.5349 409220.022 - - - - - 118.9913 113.8 4 119.0137_292 7372724.723 9284244.319 10316773.18 6235448.166 13277394.42 12385604.44 12428837.35 12832631.19 16368096.95 10559245.3 12673289.73 11941633.78 11743411.09 10359942.6 9932338.44 9883115.448 9877481.884 10811081.15 12954492.37 11865370.65 11064232.13 13530705.52 13295836.06 16537540.17 15753357.23 11847069.71 13101276.45 6856129.358 9253460.181 10008859.94 8829899.68 13337982.91 13449847.91 11416982.26 8704626.705 9992879.26 11228256.21 16142121.1 14390413.44 8727866.09 10979174.94 11328555.94 8288239.906 7091563.941 9151598.104 8217722.208 7333884.662 13915170.72 8064601.53 12508184.25 10819108.3 13995681.94 16978121.4 9911093.268 12259277.15 11733233.31 10932816.01 11191256.92 12423151.22 9130531.1 13504046.08 16642297.94 18089674.85 21590042.78 8703161.598 11950908.85 11057474.01 13478632.14 10151534.7 19156943.05 11741364.64 14367041.09 8858808.622 9283284.612 8517388.588 7790135.983 10141886.95 7322370.613 6763877.965 6325928.33 7925059.305 7994613.944 8650476.444 9845626.268 12416031.71 12613022.93 9519698.306 8521660.489 8600457.566 8575264.678 8902586.331 8692579.185 9719078.763 7989060.342 6717969.514 7621240.596 14298098.82 12545231.56 8129580.767 10809668.5 10742175.38 10137622.23 14462864.94 14815784.66 10367189.5 15869128.01 16303904.18 21372377.15 15200739.66 7351050.393 12057182.02 11233606.02 9323583.661 9860053.811 5555199.894 6052581.131 9878808.542 9374984.28 8892015.817 12574044.4 9170695.739 10187286.16 8957550.511 13993975.47 10259243.64 14126133.29 11397298.7 12591934.32 9961974.698 7386185.267 6853061.856 9538808.774 9422776.879 12750494.61 15771720.44 10516572.98 10260546.27 13109129.53 9361076.647 11161461.18 9316056.441 6803099.455 6514219.959 6032482.337 5106438.408 8040797.544 9221737.76 10734298.87 11419062.47 13814976.92 18385867.1 13909119.49 11318606.55 9512890.775 12022021.51 11277157.57 6255065.915 12412587.44 9945748.202 10020805.56 11803034.58 14599477.73 6189983.371 13037133.47 9650720.626 9832647.505 9454857.817 9256707.959 8660944.773 10758578.28 8420539.029 6733803.447 7319173.3 7036564.807 10453658.06 12874116.51 13471892.84 10646849.82 13479899.43 9709565.965 12868293.44 9076818.333 12107999.18 7360837.567 7860917.778 7114117.379 9046891.143 8455972.664 10667331.91 22035693.66 11424390.88 C00196;C00230;C00628;C16748 23-Dihydroxybenzoate;23-Dihydroxybenzoic acid;34-Dihydroxybenzoate;34-Dihydroxybenzoic acid;Protocatechuate;Protocatechuic acid;25-Dihydroxybenzoate;25-Dihydroxybenzoic acid;Gentisic acid;Hydroquinonecarboxylic acid;Gentisate;Patulin M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple InChIKey=GLDQAMYCGOIJDV-UHFFFAOYSA-N;InChIKey=YQUVCSBJEUQKSH-UHFFFAOYSA-N;InChIKey=WXTMDXOMEHJXQO-UHFFFAOYSA-N;InChIKey=ZRWPUFFVAOMMNM-UHFFFAOYNA-N 119.0137 292 4;4;4;4 119.0162_58.6 3733893.185 2494477.044 1647978.09 1374996.825 0 0 0 0 0 0 0 0 2946019.97 0 0 0 0 0 0 0 0 0 0 0 1349964.911 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3329147.716 0 2580896.032 2211325.265 2728464.809 3477238.208 2864608.253 2795576.094 1209719.041 1678928.723 0 0 4599322.684 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1185074.319 0 0 0 0 0 0 0 0 0 669758.1859 0 3624640.073 0 0 0 0 0 0 1513935.393 0 2901645.994 2820419.545 3354568.101 2329313.424 2756219.224 2514907.066 1226211.683 1876793.054 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 905928.0263 4652103.526 0 0 0 0 4671863.785 0 0 0 0 0 2997577.319 0 0 0 0 0 0 0 3897718.109 2039527.971 2697174.305 2750171.507 2931167.11 2961832.324 3153259.013 2852354.317 1200317.403 0 0 2204961.166 0 0 0 0 0 0 0 869578.5896 0 0 0 0 0 1977267.87 0 909413.8873 1106588.037 0 0 0 0 0 0 0 0 3992092.54 0 0 3328935.392 0 0 0 0 926261.1772 1261430.809 3182092.629 3054979.483 3253410.019 4642129.327 C03804;C06641;C14611;C14706 S-Methyl-1-thio-D-glycerate;Bis(4-chlorophenyl)methane;DDM;1-Chloro-2-(chlorophenylmethyl)benzene;Diethyl sulfate;DES M+H-H2O;M+2H;M+2H;M+H-2H2O Multiple NA;NA;NA;NA 119.0162 58.6 4;4;4;4 119.0348_41.3 0 6537315.874 0 0 1762573.476 2173185.125 1640229.234 1599436.922 3602565.566 1801487.948 1705048.9 3993683.799 1853554.539 1756492.135 1679168.094 1876704.745 1583602.978 2208481.397 2056854.153 4350888.614 2227336.984 2776793.323 1001651.986 1201734.857 1445563.077 1639111.16 2492100.164 2527050.455 1491799.17 3604878.228 1459388.131 3320157.064 2100115.503 2129113.09 4170813.172 1954589.164 8380929.111 1440697.093 1573133.756 2139485.298 1201174.48 2673602.679 1730837.248 1851354.837 1056922.457 1799961.985 0 0 6104288.326 10682309.8 0 0 2136403.791 3783410.398 1420692.078 2490114.604 1464537.133 1316613.865 1742850.398 3638578.092 1690197.126 1729761.169 1374748.76 4110229.912 402796.1377 1190258.025 3286318.044 2120401.151 8155167.248 2046053.725 1213498.65 1222159.018 1951884.014 1432304.8 1084125.772 4323700.309 1618505.035 2269517.769 1415254.018 2971802.973 2388426.392 834361.8232 1811537.332 2100641.571 3537370.388 3637149.768 2807457.281 2949912.128 637750.7964 1072969.796 1137681.317 2132532.004 823258.6511 801807.3913 0 0 8214883.595 4716362.827 0 0 1232582.506 4211988.346 1510368.765 4543745.176 2113647.561 933023.4934 2274161.347 1434047.189 777564.0451 12310096.37 3566617.212 1653905.86 2113084.733 1917324.025 2277826.011 2121936.46 1998690.972 1773424.267 1485993.154 1433818.327 6927517.579 1464158.702 1852529.855 2017926.511 2554361.421 2691371.281 938368.034 3689684.059 2463101.389 2343221.752 1727658.656 2778293.335 3298998.457 1976157.019 2154708.944 1369002.992 1487594.831 1833561.201 1116622.223 914963.8316 2663344.637 868831.2515 0 3676152.854 4684667.574 4068907.945 0 0 3068636.048 4127047.188 1453509.513 792859.1181 3345186.478 1649769.496 2710707.886 1360308.227 4420581.874 0 2076534.552 2533214.012 1960136.235 1882655.011 5746992.252 570211.6637 0 2365084.024 1644992.994 1624938.556 2437561.293 1542434.636 1977001.794 1073129.717 1790937.987 2202505.467 1293944.631 1329835.556 2584110.554 2293403.832 2117286.457 1300871 1931880.728 1520929.443 2092241.268 3453772.186 1913454.805 2256232.529 1570277.547 0 0 3982945.668 0 C00042;C02170;C10900 Succinate;Succinic acid;Butanedionic acid;Ethylenesuccinic acid;Methylmalonate;Methylmalonic acid;Methyl oxalate M+H;M+H;M+H Multiple InChIKey=KDYFGRWQOYBRFD-UHFFFAOYSA-N;InChIKey=ZIYVHBGGAOATLY-UHFFFAOYSA-N;NA 119.0348 41.3 3;3;3 119.0492_54.8 8304018.847 9158516.583 10918002.81 10438123.02 14081264.29 12191548.14 5620919.692 4252097.729 6144014.809 6514780.257 10097200.04 7204056.717 19256651.25 8647452.189 8801476.734 9275107.516 10677271.71 7876653.332 4844897.557 8476307.753 8756921.359 8858326.16 9101436.307 7034067.577 10392059.27 11121270.62 8445931.295 8204156.304 7415411.945 5039538.015 6105989.231 8062254.682 7941557.35 6643276.884 7183972.102 6951843.551 12186709.73 9486677.878 5983551.62 9089779.973 8401770.915 8810272.768 9039572.45 6341847.696 9818011.346 12416354.46 6783519.602 7914713.485 7060429.137 10295987.79 18106874.55 17916910.61 9200332.77 9082805.848 8112430.658 6528535.115 6804272.75 7092383.045 7211765.755 8807903.625 6310257.112 7890068.45 7783297.753 6410697.793 5971542.947 6862212.069 6176315.952 7907827.43 6912629.503 6666365.714 7106105.102 7382345.944 8660684.572 8880001.572 6773072.959 7454613.667 7110745.677 7036518.044 7079413.592 7260983.97 6440720.168 7981342.146 8323634.125 7120809.565 7748917.765 9936443.715 7176117.951 6649317.936 7633358.346 8118489.717 7968253.874 7639611.681 8993567.028 8939893.94 17056906.96 16704685.84 9913514.495 9825253.312 12174827.95 12586825.69 9000323.862 8682887.056 4806719.226 4811600.621 11953831.2 5728439.106 7374299.527 6305444.765 7277753.516 5918394.587 12179468.07 5265270.294 7821111.471 6854593.257 6182326.624 5967491.066 7153268.864 6912303.509 6456783.031 7057188.263 9773425.91 9386571.897 6227990.391 8004702.257 15195667.41 7765654.843 7127892.256 6852489.292 8037536.629 17663489.63 6289815.211 6838932.233 9846896.492 6835962.135 8509777.631 6761265.609 6582362.15 8489743.982 8331166.846 9430215.27 9029744.405 9569905.326 13210397.96 12648032.99 10255481.8 10926390.71 9445907.649 10036069.84 9179827.625 8826576.948 6081065.921 5251340.651 4101068.452 5576877.405 7243314.537 7776898.023 6852164.201 7107900.329 6057873.333 6188411.543 9846675.783 11524669.97 6701150.877 5080293.144 2960911.296 8444873.669 8730197.077 9844039.785 10446207.14 9207286.935 12219734.09 7972084.681 6888567.332 6402144.244 10698693.21 12167937.33 10003972.97 7667545.448 11809256.19 9055741.619 8445768.71 8079573.486 7919323.985 7621175.25 9939362.861 8527518.194 8235256.72 10511395.37 10224535.9 12736925.86 14424013.04 C14512 Benzofuran M+H Unique InChIKey=IANQTJSKSUMEQM-UHFFFAOYSA-N 119.0492 54.8 2 119.0621_26.7 16665927.18 17035700.15 12139011.88 15584743.39 17273987.86 16910118.44 9674416.09 13042960.83 16258247.06 16696557.44 15680886.7 7228331.997 8885860.707 17195899.6 19622264.11 18790343.71 21476216.3 22931573.29 9273741.9 20158600.96 18903711.47 16120509.64 29557256.68 11251240.71 16758642.64 16024921.74 20454617.53 12668257.54 19047182.79 0 16423671.41 21877607.12 26545900.4 15616138.4 14991412.04 0 18150480.33 16126603.95 24352342.94 20093691.44 20643706.73 21574041.03 19572549.02 16715216.85 14603705.58 15559845.33 15201161.98 19764590.84 19694805.87 15073846.86 42341974.2 39929716.5 21414422.72 21791578.59 11987069.07 13574988.86 13817287.77 13755813.16 12118564.51 13684475.35 13734176.12 13636521.05 13059458.22 13476432.52 12133197.28 12706002.87 13663781.66 13234750.01 13560612.82 14639295.13 12015561.73 14139648.64 19858574.06 19616389.74 14132020.89 15138432.17 13483685.68 13931046.99 14021741.61 10795856.71 14236273.89 15680471 13087721.88 12956445.11 14118245.76 14318755.73 12601247.3 15055178.2 15622360.98 17128215.02 16651481.41 15487885.5 20308223.44 19521858.58 41173187.08 40724568.67 15251497.89 8926583.741 32191707.34 29874602.21 26270930.8 26238461.35 4871136.472 9158306.247 13041524.32 12989511.3 8709502.518 10075580.29 5560492.477 14853436.77 8895055.806 9727072.449 10198354.98 11816181.64 11716844.17 11695807.61 12084038.65 10688719.82 10604114.87 11322997.4 27120591.09 27547757.07 13770900.28 14355262.6 15326488.54 12385832.97 12539366.81 15742399.48 13062384.06 14282322.69 16734254.01 16283137.26 15341061.14 14965854.37 20184497.16 14940827.3 17055480.7 24313358.93 22203417.17 29210899.07 25906392.22 25446819.84 30015606.88 30847084.35 12169825.48 22843346.57 22900075.02 23906403.09 24220799.11 25033230.29 13617600.66 17994813.3 15985371.64 19182296.36 16425087.98 16306211.38 1875373.074 0 13564778.51 11698395.32 15588371.04 15702179.15 15257442.3 11309448.32 8067662.239 18150037.86 13331604.99 27109270.59 25128575.72 17736100.62 19729002.17 12825089.12 21206835.42 17477687.97 13989695.92 23848972.79 15796153.04 4627924.787 30433008.18 14583021.13 10867448.73 10369412.52 13921448.91 17399375.69 14759805.78 21523393.93 20823553.3 24303369.94 23725592.44 23701935.76 24766478.78 C07261 Octamethyltrisiloxane M+2H Unique NA 119.0621 26.7 2 119.0685_45.8 4513961.108 8110078.513 5954882.519 6308627.071 794906.8776 597823.8354 647341.5458 634947.1412 1548145.229 1582767.441 1851137.527 1615982.224 3983015.879 1945253.1 1632069.592 2660484.571 2484159.537 613709.8682 634522.3136 999480.8902 1713758.755 751850.7584 3591601.189 953145.9668 393125.0828 402963.6834 1416927.687 1616353.983 1944297.307 2228608.41 1298895.391 2644006.569 2057442.856 1493167.404 1109855.075 2726272.929 2987326.298 1951126.827 721815.4797 809031.5038 464604.434 1428790.031 1140088.406 838082.2659 557401.4827 358224.9407 5537895.291 5528355.136 8565308.972 7744260.858 6501382.996 6231429.522 773639.3765 1022436.921 1539075.863 1479744.832 2005447.049 2393759.539 1131805.85 4038731.142 879868.791 1270909.039 548455.5133 801497.8149 778727.1874 681625.7058 1015325.141 1879714.418 1109742.564 1457624.348 1027839.145 702604.3552 669411.5489 791361.2726 1505589.96 939593.4604 714041.183 1041745.805 1159823.449 2326166.367 1604967.652 1152989.135 1441764.062 6705035.055 1217009.364 5745812.336 1410321.312 1441652.153 922739.1318 1915565.704 915945.3178 3155355.21 868974.1041 716862.3761 5478547.896 5404750.656 6918993.831 6216276.445 5297174.78 5336320.034 278256.8088 342160.8657 1666717.101 404013.9689 4697342.402 565731.7886 720640.9844 371762.8901 978938.6779 3817248.055 8223424.548 592787.6454 1096441.522 1270772.594 1148207.188 1883544.222 1001710.22 1665867.247 1915868.415 718766.7849 333641.9831 195158.1308 1711634.572 2258344.533 3524600.842 4881414.186 839703.3369 302881.4449 4426807.954 4049113.243 664133.4763 1678835.516 3149139.869 1416030.398 2977221.174 1196672.938 1816641.747 1535978.783 560268.2316 649985.9654 500615.3247 361488.1468 4750378.514 4412233.067 5688328.452 6741677.75 5843294.421 5627243.228 603450.3546 733570.4087 740599.7257 948555.8238 1179056.29 1135425.43 1167247.022 914255.8062 519642.0173 1352574.497 1914915.478 3623913.424 1083816.923 1407123.558 719102.169 2774281.21 2195198.55 1265002.747 1695188.411 629757.7704 626067.6707 1932498.618 1662260.919 1455610.599 1245789.573 1184536.91 1627791.661 4322377.026 923613.2744 1196338.517 908770.8089 2259135.352 1433512.676 3862956.159 1119193.296 709055.7023 1125531.79 694643.9976 700996.7173 5392185.305 5260185.004 6833695.346 6905919.097 C20292 Tetramethylammonium;Tetramethylammonium ion M+2Na-H Unique NA 119.0685 45.8 4 119.0718_251.4 0 0 0 0 0 328963.6307 448933.8982 281889.4202 0 0 409518.8709 0 0 0 0 642230.3782 0 395166.0727 412077.428 456329.4234 422265.8729 679867.6647 627437.7084 0 347710.7285 0 818462.549 0 380519.5851 579243.0619 322390.2885 0 0 584445.5594 475908.5675 0 418923.1137 0 0 579378.2032 464092.5388 830631.8882 704366.6578 677819.7886 320473.5789 0 0 0 0 0 0 0 408100.013 293744.6421 934354.3505 0 730028.282 0 822861.6986 258781.5832 915645.5103 0 360594.61 654705.6846 941209.6027 635311.515 628983.9664 327609.2159 560304.1691 336350.5925 348154.4126 491573.2983 463311.4557 306318.1524 337863.2125 0 481637.4904 188953.3696 539952.17 333599.974 0 0 0 412226.8382 0 0 0 0 441997.0583 0 584294.6146 310020.7261 335192.3858 554640.2478 0 0 0 0 0 0 236470.9732 266346.0546 595121.2084 503129.7653 0 0 0 557790.1707 0 621129.0993 0 0 0 0 0 133001.9993 0 0 545883.9316 405841.2841 630480.7211 458810.4345 0 944125.4052 0 0 0 0 0 0 478851.6742 0 0 0 0 0 206594.0466 0 0 326946.048 572222.5287 547557.9646 234703.0386 0 0 0 0 0 495814.5512 406329.6537 739287.2146 408072.7528 636872.3244 0 0 193372.757 717773.9579 499050.637 228840.5448 0 0 0 0 571471.5114 0 0 0 882164.795 572181.8717 0 0 0 0 174478.1637 421672.6162 0 0 0 0 0 371532.5909 818076.218 0 304216.4702 0 381729.9686 289794.0034 0 0 0 0 - - - - - 119.0718 251.4 4 119.0723_37 2360422.367 4902935.835 3483190.413 3980421.169 1741788.761 983783.6973 619054.2957 720644.0313 778414.468 2304963.069 1920845.913 2292062.385 4279210.517 3160950.364 1722374.771 3083708.221 3622959.246 687138.6332 481610.2441 1069795.717 2272332.175 618471.5262 1454771.987 1614442.783 565105.4416 1167175.94 1810841 2111628.764 2683243.785 2314969.844 1512896.423 3556826.452 2421350.812 1522778.318 1953945.541 3954271.4 3180483.287 2514076.925 706965.7386 604561.6649 998645.194 1775303.604 1443065.526 866158.356 743786.9063 932153.6782 2681186.952 2687010.799 5821405.745 4847829.941 3403176.827 3227547.458 1069175.402 664067.9096 2193573.141 1900351.645 2082784.568 3035942.637 993128.0061 4663067.343 1389038.278 1817969.504 894140.0866 613728.724 1533287.527 916868.1061 1647564.794 2096188.07 842244.9328 1633313.671 1071517.396 1504323.657 905958.8758 820931.2122 1758267.133 1638981.817 1297225.881 1618320.665 1667974.773 2495292.406 1401589.026 1437760.585 1417345.13 7035177.844 1379365.405 5005493.984 1157003.261 1581526.651 765300.6393 1591700.843 1036323.836 3783209.515 1289640.749 1247556.717 3165931.523 2779060.034 3615482.494 2864749.562 2395002.595 2366631.418 1023488.39 911289.4952 2056819.684 839166.7638 4559440.487 1236748.643 1177674.213 800623.8142 1258674.771 1907260.99 7911406.997 782315.296 1466930.062 1789111.568 1468370.15 2395429.516 1170242.364 1973649.459 2204729.6 1059572.476 1120476.608 587001.1542 2315196.967 1988077.82 3799106.137 4713195.462 908371.4533 956257.0178 4156417.467 3402263.936 652615.1627 1615783.58 2402153.663 1669910.831 3448449.109 1404841.659 2141667.3 1853266.134 1102589.401 840395.0734 881184.8284 1269700.105 2405330.607 2338014.804 3000068.672 4067179.641 3284114.23 3332454.611 879059.9828 937867.5831 1345646.364 459109.551 1411313.3 1635943.801 1254199.409 1417024.834 476781.5468 671367.8102 2253692.695 4815062.396 1395591.077 1865180.429 341421.3369 455359.9586 360473.5219 1482627.785 2044348.299 688107.1184 705966.3583 2608767.954 2649772.448 1569622.884 1673350.226 1688191.97 1815221.977 6045711.071 1054433.51 1814376.827 1337771.12 2992655.251 1812146.384 4747211.73 1395822.678 1454018.301 1561625.167 1328956.909 764165.1209 3400109.004 3193176.799 4072173.602 3843594.88 - - - - - 119.0723 37 4 119.083_52.4 10377072.42 6229952.449 7469912.176 5917302.256 804087.9896 0 1873775.762 1391568.291 2089935.744 0 0 1210796.973 7305535.228 0 54769.28218 3526713.578 2286422.362 3523172.82 1648806.047 1252856.106 0 1816937.545 809754.1567 1129164.657 922337.0458 927763.9443 0 0 1162704.427 4961616 0 1578903.108 944809.2264 1008785.574 0 2854996.568 2434860.682 0 1704287.762 3016250.956 1575136.042 853314.4545 1517081.37 3615089.962 933494.4725 935361.5424 7698482.243 7070930.705 8887727.153 8300420.715 9729691.051 7552044.886 1263257.293 692640.7863 2731587.315 3177279.42 3613354.937 2605737.2 2022864.115 2716674.462 6898798.167 1949958.797 1772407.457 1824506.79 2248901.799 3238067.076 1120383.118 2924324.827 2871802.86 995995.7401 2638063.195 3216131.124 822295.5869 663838.1136 1495126.303 0 6069328.637 794755.3219 2461586.294 1485548.958 1555582.171 4480175.37 2755144.933 1457565.653 3716411.275 3833211.258 2020848.462 2853248.175 1201502.916 0 1734832.68 2288495.762 1140390.926 929123.0588 7724092.961 8039786.704 6851170.826 6420943.098 9887554.096 7193500.089 1176237.377 792342.7842 3730188.759 0 1824919.606 1912568.098 1159009.889 3896977.71 1414782.002 0 1868216.086 0 2181878.852 1807376.167 1677688.699 1672691.361 1771880.03 3714508.938 2281073.82 4809441.259 839558.2355 889245.3867 2099331.046 1299864.102 1217594.057 3541859.247 5105154.278 575095.4077 1363487.144 2710291.702 2911529.724 0 1411646.117 1217370.824 1503279.133 4034727.928 0 2715435.893 0 1604216.259 1427488.146 1268069.412 7797506.678 9599284.523 7274755.942 6313783.929 7140536.438 6825040.588 1351759.319 1194773.612 1277753.921 1227257.232 0 1452804.781 1301731.664 2931016.982 1904402.109 3334014.223 2359721.815 0 0 2620271.723 0 2532724.544 663809.7476 1576968.04 1607753.089 1319124.027 1263349.762 3736389.614 2589528.169 2012225.545 1093527.257 781122.6322 2402307.72 2183302.626 0 3154333.108 1800508.668 2038665.222 2704926.136 1102400.436 3695729.499 1362685.349 4414247.774 1732206.384 1517254.909 6758267.891 8219484.506 6609885.646 13546604.22 C00431 5-Aminopentanoate;5-Aminopentanoic acid;5-Aminovaleric acid M_[+2] Unique InChIKey=JJMDCOVWQOJGCB-UHFFFAOYSA-N 119.083 52.4 1 119.0855_26.2 10056429.92 15067918.41 7326977.628 7932884.342 8930393.798 8626105.784 11824301.93 16642745.66 18728470.74 18940054.71 20257557.1 14166932.03 21480650.21 15958453.3 12245034.77 20596778.74 13746327.56 14529727.13 20022220.38 14084277.22 18766288.43 12174274.76 17877900.44 14017835.65 7973893.75 6708199.119 15455615.75 30395852.63 13975443.48 5590383.557 21402808.8 20546007.13 21242580.11 20288960.36 18343315.28 7704884.595 14408548.7 24477468.63 21415510.44 13945815.61 10924254.07 14860480.63 8467437.756 10786357.82 6181676.407 7234321.458 7445594.703 7092208.143 16383917.16 25554224.88 7949650.83 10128829.94 7182162.686 7238006.247 20752172.34 20926433.98 14823335.39 10612833 9112448.301 12363330.88 14333647.7 9617482.208 10130154.64 12772826.86 10011160.06 15523373.54 14256985.36 28973385.11 14817402.46 13916525.15 16513553.61 11955944.87 7358221.748 6786056.563 13007954.13 20005099.02 10867063.58 26412403.89 15457660.43 12096768.73 19628672.28 18652956.81 10507187.93 11077705.58 9692171.71 19730916.05 12053040.56 19097790.94 15315194.8 14969529.69 11424936.7 14101889.62 7854419.264 8118175.55 10077912.09 8856422.364 27408898.19 29400070.24 11707390.19 11637970.67 5780066.019 5403558.612 15639201.86 13608251.57 19633823.07 22412752.9 12740742.22 10219816.17 5086276.293 20212714.92 11321482 11543832.84 12309430.86 9384879.032 15757090.48 18322699.07 11167292.4 9781982.198 15886870.37 13271141.93 6447122.025 6557550.956 17842477.02 15608209.56 14746483.07 13346891.52 21642761.99 13491512.56 16762164.52 14446019.5 13360927.73 23714067.12 12450837.75 8905601.886 12540730.91 12894930.08 18026075.53 13254826.05 18600937.41 13845205.38 6929088.276 6389233.884 12786617.83 14157205.98 29866021.82 26299602.47 14133250.11 14341971.71 8885340.427 9770972.852 16115500.46 11598094.66 14137510.02 13639272.64 8324429.119 14741081.33 5978563.312 4996159.861 19321639.12 13452289.17 18428799.77 12674245.47 11093697.75 16985845.87 8215896.508 21715649.63 10188308.2 9220552.502 9064047.845 10397014.39 18240539.34 14365122.31 11854987.83 9425752.229 14636293.82 15248534.69 10893393.25 6627005.954 10623246.61 16439483.54 12319334.75 11936981.91 13622081.27 18442604.78 26245405.7 10193247.28 9690170.383 15257749.89 15004158.92 26772930.29 28655097.93 C14395;C19549 alpha-Methylstyrene;1-Methyl-1-phenylethylene;2-Phenylpropene;Vinyl toluene M+H;M+H Multiple InChIKey=XYLMUPLGERFSHI-UHFFFAOYSA-N;NA 119.0855 26.2 3;3 119.0896_58.6 135865230.7 67739498.46 63013577.89 73223756.6 24977352.59 22480922.73 12883456.96 10980565.37 13122776.93 17809881.46 13078198.39 34104946.39 41682012.42 13824071.81 20334230.85 16929756.61 12996171.28 6892654.971 8587451.965 14456773.43 13334081.05 11804212.38 24841307.48 17375791.25 22881178.06 28407504.78 11481631.45 18808377.9 16821988.63 14402359.44 8121121.869 6657757.727 23200628.37 31973903.28 13067618.23 17542598.94 55447912.08 17746007.75 11598625.25 20282686.19 25495773.7 18611347.96 7998093.642 13789991.66 27920610.5 25095257.46 104713100.2 84183434.87 65794092.18 85917905.4 76729478.52 86802455.8 19225015.9 15184488.2 16666811.27 3233100.472 15248115.42 11527367.35 19429080.35 19980359.77 18556245.14 21097728.25 41646299.99 11055805.98 11984670.93 19012495.67 26354963.19 10543335.14 7269597.107 28103121.88 19747350.61 9913014.807 19183777.51 18127595.47 25803314.64 6147882.743 14543280.19 20594899.38 31617200.79 29102158.98 23935061.99 9120003.645 64742362.54 16136858.73 8854192.294 17498853.94 17886328.4 6686890.421 23788070.96 12825281.64 16218985.2 12938539.86 30693087.39 28269806.18 116160099.5 111540239.4 91147425.66 89531295.48 102640091.3 89098126.43 17396594.72 18719984.5 11178667.95 13489483.65 35929066.16 33735371.46 26518442.86 15733943.24 28121631.01 15343421.4 36899273.52 8794705.696 21609718.63 10664111.72 16200214.17 14790368.06 7288881.584 13721560.3 10798321.08 10884925.57 19197145.57 20094432.04 16652042.05 27309205.22 15015375.91 11181713.41 14939480.58 12334663.62 28282589.39 49428876.72 9466428.744 13583321.11 22153712.33 20164392.61 15874600.55 10522185.21 6790729.481 7847840.677 19024894.22 13680280.03 27940923.69 27002919 101458469.1 110790047.8 97711227.09 71353982.65 76313890.66 87425541.11 18427899.01 17970167.33 17213095.17 17522840.82 15946429.09 17203326.68 16328662.24 10354652.5 18421831.12 21057231.95 13746663.04 18211855.79 14361194.56 13271265.69 13253058.01 13714372.72 16184060.72 22827584.8 13676118.86 19304622.91 18582964 11682017.77 11739731.42 17282937.99 15420080.27 12078183.64 36678410.83 36505412.47 13655872.5 15278280.88 18241028.83 14435105.54 39739164.73 19142539.62 13963952.69 21701271.73 12224861.37 23419508.1 23431891.52 93831477.7 89077972.37 81323155.51 144405694.6 C00431 5-Aminopentanoate;5-Aminopentanoic acid;5-Aminovaleric acid M_[+2] Unique InChIKey=JJMDCOVWQOJGCB-UHFFFAOYSA-N 119.0896 58.6 1 119.0925_62.2 4606702.86 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4601760.151 6186083.992 5284469.755 6123242.272 5317960.143 6917405.789 6672431.222 6956885.623 4826222.253 6973970.602 6938945.347 4647085.177 6105632.47 6246609.246 7813428.197 6918518.385 6322800.015 9914976.288 10095199.73 28784855.89 29164194.08 33425652.75 40608099.88 33895661.32 36109356.14 9027678.219 8790390.86 6248580.871 4930676.882 5549094.865 4828318.554 5773515.005 4963801.479 5945796.402 6421176.431 13423411.94 6946185.369 5876378.761 4552769.663 4853413.851 7592752.422 3957134.037 5040127.218 6679308.382 7108473.739 7865801.866 7825800.327 5680279.052 5332430.973 6361141.669 4703413.275 5541352.464 5353657.665 5061310.205 5620884.73 6781157.82 6109900.939 7669429.97 6000851.527 5518443.751 6158542.792 5828767.237 8471536.539 6423328.396 5456629.604 11040072.78 10920494.84 32005985.02 33128660.39 37914094.08 38499559.59 35122377.07 34282792.13 7049299.606 6433656.761 4922250.81 4063851.263 5941386.849 6167054.797 5903686.387 5593455.633 7608260.253 4380875.472 7502064.917 4259819.07 7888379.195 6158439.61 4273695.38 4522950.857 4523181.322 4807814.133 5194025.933 5775281.038 6059263.355 6299406.209 5293740.526 6853037.561 5037282.563 6639187.127 5205777.474 13329538.61 7898537.709 10424160.32 7783757.093 5633579.94 6867216.467 5444849.366 7083677.67 7938367.778 5737564.303 7656676.041 6757534.68 7963679.839 10013594.38 9639531.282 32968972.09 32707919.33 40250486.05 28203975.63 28962530.18 27696026.11 5422621.572 5475511.919 6857296.968 5337025.551 5993728.274 4307764.377 5933291.607 6122132.464 6276300.635 7251603.207 5114299.48 5018825.654 8466558.991 7123295.139 6597135.24 6955814.55 5982600.278 7479409.482 5972000.195 5367051.034 5518871.347 7993560.218 6697996.437 6977128.123 5139033.412 6042831.966 8482107.074 7702707.432 7622887.21 4836365.83 6148838.257 5930017.097 7469000.733 6273839.674 7090313.834 6190079.064 7669932.319 7483180.065 7825717.884 27281756.25 26580466.65 30465853.23 54868449.06 C00037;C01837;C06808;C19445 Glycine;Aminoacetic acid;Gly;Nitroethane;Acetohydroxamic acid;Methyl carbamate M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=DHMQDGOQFOQNFH-UHFFFAOYSA-N;NA;InChIKey=RRUDCFGSUDOHDG-UHFFFAOYSA-N;NA 120.0026 65.9 4;4;4;4 120.0113_259.8 1028019.116 0 0 0 388293.3704 744708.8291 443985.7628 960036.2801 520054.0113 0 739396.5473 0 0 0 958525.119 1363957.841 1344971.653 593975.4102 802992.0121 999979.9716 0 0 565580.7926 200451.8388 418819.2256 0 453610.7583 475732.1557 490645.6148 950486.9427 0 685263.1529 0 750255.8913 0 0 459263.902 0 0 0 643947.4071 417173.3609 1800605.748 1309063.262 1134896.637 625433.1814 421406.8138 0 0 476958.3036 406806.3486 492651.147 720777.7262 380079.9732 723125.8254 672609.3301 973892.4627 708376.6572 462597.4679 334383.9157 649109.5544 696716.724 565836.2144 774880.8662 571250.0134 736171.1734 499996.8778 540202.6465 367217.4764 498106.1329 300609.169 754822.4499 542208.1261 584699.3087 404951.3593 496718.1156 364369.0256 653800.7744 567724.47 1647168.967 2146649.465 1893945.918 743427.9678 410382.6966 465531.4604 0 545345.5633 524339.851 505701.6999 314320.2945 527542.4629 529177.714 459837.2744 649379.7579 666766.3512 511215.9766 511495.6846 260397.1358 0 199647.2209 525819.0091 255562.991 583631.4078 160108.6123 759591.5712 428097.9336 492776.5791 455832.9648 379201.7212 408294.8739 429904.0207 1205860.587 867209.8866 638471.9702 2717631.578 2067758.586 435753.5392 663705.4838 0 275497.46 222991.557 372130.0062 574173.1019 562615.8605 0 0 638061.4856 639286.1657 0 606904.8462 1228747.475 121061.7725 848279.9534 0 0 317560.6166 124360.5514 0 287428.1566 524184.7476 442595.4008 418441.8365 869486.2925 652192.2713 2036858.443 516750.5516 737255.9431 0 451145.5449 396858.5914 851108.8942 519879.82 885102.9676 447260.5688 0 372509.9026 1160867.887 755177.9235 930869.317 375571.0509 568225.421 0 0 0 0 387219.593 38083.43981 469307.8084 634037.9812 688752.8143 1807678.629 3075071.201 497508.7437 205610.7955 182862.3975 427627.8685 585389.5649 511755.9624 0 0 542056.9136 481543.0884 833096.4418 872202.9841 1149711.087 469758.8381 351527.8383 282085.2203 279923.4705 335074.6982 604246.6005 - - - - - 120.0113 259.8 4 120.0255_18.9 535064.9507 193643.7614 208596.5751 193787.5212 304156.5138 262517.6977 254386.6993 266556.3816 304711.8887 334768.2777 288042.0012 247200.7917 308454.7103 204699.7144 243435.624 356965.3969 299460.5568 320480.4838 263517.6109 281533.0312 353533.037 218215.3764 228119.9097 263909.4124 383623.988 374373.5993 294363.5619 258203.1141 205552.7393 329650.7245 285136.1152 330700.9909 260003.6133 293724.7616 401206.49 318770.2628 234940.5332 225366.871 296674.148 344843.3863 397345.0851 316310.7028 204245.0459 250047.386 334120.241 346893.8638 255844.5584 213802.023 211106.4883 270768.2388 265418.49 265577.4821 337509.5963 366814.9039 228082.7121 368415.524 313446.0524 282612.0319 251027.3397 324852.6793 339438.8997 271374.1008 333927.4218 688095.4247 253828.9848 256401.9699 273943.3537 272501.228 294679.011 273057.576 280653.1196 275598.9618 343890.4302 323319.2389 271841.8711 367255.5534 231242.6493 263159.0105 280293.5835 248051.5248 272998.8559 242166.0795 240440.5548 296528.694 261133.4161 270171.583 285506.2358 291149.8339 349046.8506 281609.3116 236257.7434 288544.0054 336953.9948 269172.595 232190.3817 278634.2432 233103.2801 413717.8431 228862.8132 172362.5118 389159.7745 311333.1518 270839.2889 183924.7817 210719.614 286969.1257 261899.574 377579.6142 204288.2304 242233.8524 454601.1671 342568.4829 259391.7013 265426.7429 332095.2362 332755.3475 354802.7911 269580.536 230841.7711 343820.3549 285603.4888 480372.1158 270434.6898 264453.3195 367743.0836 416063.7844 353322.0132 207185.5641 258270.1084 209177.8251 246726.6464 274033.4205 329556.1699 269666.7771 231989.9703 256565.9294 227785.2583 372770.2971 257213.1963 254928.7248 324216.5619 300549.3454 230923.8836 155522.5623 303369.1539 210877.4843 203785.9652 313685.8485 280133.4842 299155.831 191497.118 181964.6526 233171.4246 282420.3926 234144.5436 312838.3781 300618.401 312708.5237 278363.8902 317774.946 217279.7765 422924.3684 342409.9445 221770.5288 352469.7131 266811.0595 261926.0127 339351.2702 349886.8209 334274.3334 277266.1741 198178.045 264477.3614 260676.3618 311792.7089 186985.8625 502050.3498 357665.464 305268.7111 312972.4382 260244.215 288276.9812 300596.3205 240087.3512 193764.0488 477845.3952 366141.2199 240564.7105 263110.9993 372555.6039 321233.6979 C04666 D-erythro-1-(Imidazol-4-yl)glycerol 3-phosphate;D-erythro-Imidazole-glycerol 3-phosphate;D-erythro-Imidazole-glycerol phosphate M+2H Multiple InChIKey=HFYBTHCYPKEDQQ-RITPCOANSA-N 120.0255 18.9 4 120.0255_213.7 2108928.899 4120581.489 4123587.525 2810359.745 4960685.58 2589499.347 3920839.528 4791587.804 4319208.163 4641290.189 0 3900992.674 2390325.764 2641813.328 3405294.654 0 2981905.652 2073402.328 0 2959791.573 0 0 0 0 2131234.619 3497148.142 0 0 1377853.438 0 0 6749401.403 0 0 5847588.223 0 6015199.475 0 1977061.254 0 0 0 0 0 0 0 2812602.36 7308930.171 3509139.823 1803950.958 1471470.664 2328222.49 0 2780430.841 0 2541593.801 6984193.621 7089518.229 6552615.112 5955215.033 4541921.34 993698.7105 9642550.284 0 4010771.716 7368056.732 3831897.291 3680882.07 3346632.921 5569485.192 5190182.242 0 4836406.628 4879347.272 5473153.575 0 7897093.991 5392662.317 5648463.365 4152525.981 0 8477502.823 4242589.238 0 2125919.791 4378299.239 8412179.001 5730760.063 6031143.437 4675277.776 6327373.35 5558930.338 2685213.846 6090487.135 1644299.4 1088278.734 1909298.371 949741.0127 1833942.369 1896895.386 4396778.627 3399818.165 0 6795331.862 0 5468218.688 3967361.299 5751178.713 5236623.543 5929928.819 0 6711787.937 0 0 4850213.497 5607028.017 5165818.399 6201552.557 0 4060665.477 4913393.387 5072601.232 906746.622 6321452.714 3613779.176 0 7842687.671 7974897.514 5619619.845 3294789.856 5458418.796 4061433.272 4215844.215 4049961.634 8484928.578 6088784.59 6302513.41 8063524.672 6328004.828 0 0 5909346.934 0 922227.387 1386958.261 952282.4968 923891.3671 1243446.106 4124896.488 4932177.349 6701851.052 7174453.087 5589455.807 7841044.795 3060417.884 5731861.635 6544989.589 9975925.347 7070037.476 5761822.326 2738800.409 3186164.519 0 5051307.766 2783681.297 5665105.013 6523007.039 4981482.881 4863185.559 2113638.711 6683110.396 6321669.625 6394552.286 4976937.64 0 6394632.884 6405524.385 6483979.685 5547746.101 5687283.364 6104807.23 4097358.527 6950820.319 5543766.393 3332542.115 4822549.842 3289851.902 1119751.721 782124.779 2985629.637 4601580.401 C04666 D-erythro-1-(Imidazol-4-yl)glycerol 3-phosphate;D-erythro-Imidazole-glycerol 3-phosphate;D-erythro-Imidazole-glycerol phosphate M+2H Multiple InChIKey=HFYBTHCYPKEDQQ-RITPCOANSA-N 120.0255 213.7 4 120.0416_70.1 991320.1953 1223394.563 1708146.562 884632.9592 92534.2833 0 0 0 0 0 0 0 545152.6858 0 0 0 0 0 0 0 0 0 119273.6526 0 136791.8085 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 109097.0167 64181.41197 859723.5963 910433.1048 1097404.49 1581751.897 720742.8237 768743.4473 0 0 0 0 0 0 0 0 0 0 0 83848.49052 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 479241.6227 0 769256.0097 753789.3704 0 659831.0774 576529.0435 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 558196.5463 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245994.1453 0 624591.4971 583388.6217 647675.1148 951243.6723 982891.3151 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 881040.377 790589.6484 940169.9871 1148797.279 C01187;C01471;C02333;C05986 3-Deoxy-D-manno-octulosonate;Ketodeoxyoctonate;KDO;2-Dehydro-3-deoxy-D-octonate;3-Deoxy-D-manno-2-octulosonate;3-Deoxyoctulosonic acid;Acrolein;Acrylaldehyde;Acrylic aldehyde;Propenal;Xanthopterin-B2;1-(78-Dihydro-24-dihydroxypteridin-6-yl)-2-hydroxypropan-1-one;2-Propyn-1-ol;Prop-2-yn-1-ol;Prop-2-yne-1-ol;Prop-2-in-1-ol;1-Hydroxy-2-propyne;1-Propyn-3-ol;1-Propyn-3-yl alcohol;2-Propynol;2-Propynyl alcohol;3-Hydroxy-1-propyne;3-Propynol;Ethynylcarbinol;NA 1986;Propargyl alcohol;Propynyl alcohol M+2H;M+ACN+Na;M+2H;M+ACN+Na Multiple NA;InChIKey=HGINCPLSRVDWNT-UHFFFAOYSA-N;NA;NA 120.0416 70.1 4;4;4;4 120.0444_169.6 1295605.623 5161522.796 1771809.868 2487530.476 2365019.261 2849202.992 1697555.109 1935216.253 0 0 2446932.781 3349152.458 2595488.184 4512152.139 2975723.042 4066440.047 2685085.561 4609526.681 3199540.648 3319494.067 3063537.415 2623508.766 3428465.531 4511168.253 4034979.713 3048650.094 3830466.598 4284917.261 4275650.255 5670862.6 3391678.046 4342193.288 3092945.908 3710872.86 3965711.978 4602285.957 3143461.298 1644510.716 3120588.333 2868764.618 3333551.166 1916025.394 4108418.262 4243596.202 4375546.872 2374443.935 2706098.534 4468899.029 2924903.71 1295734.145 1961392.222 4175902.407 2496240.977 2466402.162 2969742.099 3200322.09 2362232.875 3075160.653 3817236.413 3278372.116 4493748.633 3091854.219 3242725.654 4361614.136 5791350.775 4055297.586 2649530.034 4737747.793 3946665.54 3071858.012 4148138.445 3043572.1 2953873.531 2546582.65 3799261.511 2694537.757 4250515.038 3173480.808 3819629.026 4532423.228 4616705.464 4117274.855 4187522.409 3704974.845 2961297.634 3900665.112 3189956.356 3154377.27 3636759.482 2771406.482 3946716.734 2683230.807 2577079.934 2847074.488 2685008.202 3066109.503 1397905.959 1678263.216 3654576.443 2665913.778 1915865.433 1865939.543 4133347.444 3395598.272 1843160.411 4591833.262 4564233.402 4146329.673 2911056.089 4522417.575 2408826.304 3929056.89 4494309.772 4945044.074 4712513.342 4750224.78 3074505.854 3903483.505 3693836.293 4065712.393 1194687.373 2746794.674 2613377.448 2789627.521 4770702.285 2077763.761 4001290.657 2878679.751 2884493.672 4027713.512 3629137.325 4139041.848 3331952.254 4308886.851 2929986.883 3571446.681 2679790.486 2674747.745 3002584.115 3155821.319 2213567.145 2702530.283 3994860.624 399908.6763 3335832.362 3034221.144 3218720.686 3410659.637 918123.1404 1970227.933 3030488.671 4114460.69 3116157.163 4264407.136 3088919.987 4159355.933 3631382.798 4649415.87 4905431.152 3183976.64 2190810.074 3789712.347 2772648.125 3741777.538 2785591.148 3578036.991 4644882.629 2015485.637 3570678.002 3794797.092 3995093.991 4920982.676 3836702.317 3895568.129 3288741.989 2591856.281 2629528.982 4580356.175 2734694.526 3911754.245 2351441.689 3077892.938 3673205.698 2956160.523 2490086.666 3323825.629 1843023.919 3747224.745 2151621.973 2387634.436 2457350.83 C06108;C10596 Fluoroacetate;Fluoroacetic acid;Cymonic acid;Gifblaar poison;HFA;UN 2642;Halfordinol M+ACN+H;M+2H Multiple NA;NA 120.0444 169.6 4;4 120.0444_222 7550388.259 3828971.633 1400394.044 1661313.624 2390410.03 1021338.947 1705424.101 1924849.235 2062169.148 3334756.032 2791854.582 2094758.468 1356562.125 3443436.715 1507179.471 2633295.185 1698893.471 3524171.367 1861339.381 2040238.507 1815905.826 1361383.883 2182503.755 2237158.526 1691166.656 3298943.271 1534619.964 2660639.677 2739153.792 3376849.974 3537811.442 3302521.355 1530096.677 2779084.39 2990375.215 3518167.977 2254607.497 637767.2014 2025121.138 1437448.182 1134337.894 1707092.886 2405434.718 2324968.41 2404855.392 2365683.612 1321311.838 2823070.013 1112642.021 1863852.793 1808861.655 3325962.808 1458984.308 2595226.116 2592484.956 1304547.057 2388926.811 3208315.624 3857741.718 2469950.519 2419947.501 1162589.651 5111084.64 1236020.428 2653773.801 2531558.693 3306351.79 1557577.526 2861848.845 1469309.276 2101782.892 3131978.785 2390926.249 1075633.184 2566248.962 1098328.851 2504335.314 1488803.206 817093.0237 5022849.844 1585731.859 886913.8635 2575946.761 2312261.519 3644422.753 3363674.367 5141093.784 839446.722 1297900.961 2509694.632 961780.7757 1116175.788 2129724.001 3401416.339 1028363.046 1936329.301 2007636.287 1396884.087 2363185.267 3277929.95 1258540.963 1276840.1 1466725.817 3750295.873 2197232.154 3006899.815 2389256.293 1291586.588 3309767.524 926917.5821 2677357.651 4720159.633 2551144.3 2794862.784 1484274.936 4661871.259 1952611.108 1129553.583 1185271.323 3500124.385 1417424.931 1471567.556 2845125.026 1912417.284 3015116.033 1444935.607 2397302.685 1081748.758 1563351.644 3193157.406 2880191.882 824500.378 1742981.042 2348244.919 2747704.292 1239931.174 2013717.606 1762245.507 1314771.956 1595547.939 2156043.604 2408430.581 2912836.677 3313837 1557951.763 2325004.17 2547974.28 2188546.563 1803479.611 1472306.917 3492216.736 1527495.439 2463534.564 1324355.575 1611009.82 2712056.315 4032733.355 1555015.065 1693331.611 1073012.903 1202848.584 3659566.829 964786.4098 2503890.902 1941951.459 966220.557 1578881.169 1606009.746 2490541.58 1585209.025 1113128.802 2091345.44 3406874.477 0 1904194.82 2073077.828 2014893.641 1534231.774 1666836.535 4122444.199 2442616.752 1437283.604 2918830.037 3244912.826 1054808.306 2205923.028 1752876.427 2547658.983 3135392.07 5178940.514 2753832.946 C06108;C10596 Fluoroacetate;Fluoroacetic acid;Cymonic acid;Gifblaar poison;HFA;UN 2642;Halfordinol M+ACN+H;M+2H Multiple NA;NA 120.0444 222 4;4 120.0444_36.5 5592073.917 106128.2374 8463264.808 3310894.329 4214358.815 6632170.2 1177715.173 8879126.025 7221741.144 8169373.506 557686.0983 5197586.94 3037851.717 15936385.4 5914096.652 1471298.064 9361805.277 11188492.77 6830988.093 2903928.05 15472991.96 5447354.562 5132107.916 5485319.297 4461679.321 4090088.144 5583281.463 23114729.17 3516956.533 17335293.15 3607458.532 10414759.41 7082381.362 14755043.96 9763152.892 18658369.76 3842155.939 182594.6255 2573223.032 5069959.61 3907957.146 1883377.635 10202714.08 2310338.787 3320106.965 4155522.011 5408025.514 7461889.078 6937927.183 10495329.76 9868484.53 9353822.998 5115036.254 5326477.328 7026150.658 6956545.048 2160566.802 4133144.534 27235989.67 6865411.784 0 3956187.869 4702614.757 3777508.383 8080853.053 0 6384343.056 6514906.292 3014901.017 0 4008402.755 3529073.541 4336513.044 4860165.749 8617197.386 13939575.82 6125463.273 6802632.651 5785737.074 4010053.403 8829273.779 4384560.068 3615917.182 11312212.13 3952067.631 13981710.55 0 4817050.541 5554391.99 11383913.2 6890689.975 5282025.693 4868554.499 4600243.141 9976054.559 8124442.54 10812100.55 2964732.468 4692978.855 5005320.139 3038947.691 2828223.758 6364805.327 10921448.42 8673254.758 3529959.086 4164290.738 3837515.761 4354312.455 5789008.555 17802856.13 4643125.062 11138075.95 6036528.656 14227495.77 700615.0738 3918285.448 4278101.191 9573329.125 5066729.574 2820101.727 3020812.812 19497146.22 4561315.965 3251150.292 10644336.91 4568924.704 11488069.47 17062857.92 4500344.039 8019249.515 6939117.894 21890612.76 4737421.362 6762734.718 2847721.879 10306185.26 9679744.201 6451178.093 7911892.674 2800835.913 2807475.779 4460006.124 3804936.404 5468141.543 5893297.19 6849351.986 5467583.174 3764429.471 3864144.106 32354293.48 5176503.142 1661532.07 3900980.573 6525579.155 4773987.584 15503685.55 5833460.587 10951330.07 4850642.494 5720111.978 9941003.499 6433839.009 15548540.58 10857313.41 8950816.126 5128888.669 3898356.136 3937234.798 6470861.074 2280320.656 4387402.383 5667774.698 6798834.99 8154862.843 8005770.868 1616357.367 5717099.276 1955395.134 6828072.508 2923826.931 5089465.319 4405476.423 4461044.28 6194069.264 5139262.892 7147742.948 5925996.817 5715890.719 6501526.576 4165673.468 C06108;C10596 Fluoroacetate;Fluoroacetic acid;Cymonic acid;Gifblaar poison;HFA;UN 2642;Halfordinol M+ACN+H;M+2H Multiple NA;NA 120.0444 36.5 4;4 120.0525_53.3 812656.2579 2594693.313 0 1064107.853 830888.4374 903604.7102 1082051.561 513345.0662 0 0 661487.5757 0 1506309.186 0 1343485.793 4679223.315 1069094.191 0 0 5028829.97 569642.9467 0 1498060.023 4590194.81 926724.6337 813179.6161 1320184.693 506092.9435 824693.6217 0 2186278.777 952241.4645 0 468036.6983 0 0 2752599.838 2081289.549 0 542172.8843 4978783.893 0 0 451177.7825 1891478.35 584655.4207 1432602.555 1439858.334 1964023.406 1777927.622 2264275.565 2143600.186 3794537.586 1533983.526 0 216653.6195 3160845.715 202561.1382 4227701.126 5406275.614 2742448.439 2231410.883 206952.2385 157173.5081 0 76279.58717 0 0 164599.6605 0 2375712.285 0 1943031.865 2332037.186 1643705.493 0 0 918821.2877 0 0 0 1363450.647 193854.6774 0 0 0 110256.5367 0 1432877.537 0 339945.1585 0 2389892.018 1217754.821 1368798.091 1525717.973 1505723.026 1893411.125 189105.9838 2996074.734 602674.2632 1832831.666 0 0 3542983.96 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 429059.0805 1087319.448 0 0 0 0 4155489.671 0 0 0 0 0 0 0 0 0 0 0 0 0 4146116.754 2599633.844 2128230.186 3304073.331 3865225.851 2364583.95 1607897.629 0 1897636.209 1803351.823 0 0 0 0 818943.3547 2965162.021 0 0 0 3688063.56 207856.4462 0 0 0 0 1215501.98 0 2108691.664 914896.2539 0 0 0 0 0 2581941.459 0 6046002.823 0 0 0 0 0 0 414266.8609 885769.2891 2183651.895 2994159.389 433780.1184 2170087.677 2899023.862 2651985.408 C02026 Deoxycytosine;2-Deoxycytosine M+Na Unique NA 120.0525 53.3 4 120.0557_286.4 2119328.357 3180050.023 963748.0356 2402264.511 1912724.104 0 0 1519805.094 894979.8303 4144874.959 3013790.068 2107626.135 3487123.551 1943215.463 4777128.813 2702059.774 3250701.578 3693597.772 4704119.737 5386059.111 4222660.976 4071227.614 3579430.001 3804601.743 5363615.477 4578495.164 3442936.014 4052816.539 4608450.163 5776889.361 6153833.241 4500755.68 4730401.683 5834328.621 6125791.744 6829268.594 5639298.734 2692939.329 5884056.471 6794026.243 6832609.974 6196290.944 5723596.02 6212798.665 6525414.389 6408971.724 6144800.354 3560970.943 7744535.867 9032157.215 9070984.235 6298616.757 6859375.202 4488767.39 7132020.632 7941454.236 7002411.734 5478784.794 6750950.615 5786770.781 4642144.464 6714557.026 4927983.447 2418158.42 4059317.043 3129607.287 3070485.438 2499332.65 1712001.214 2185554.449 2176731.623 2545355.301 4037502.625 2059451.956 2426387.276 1990741.598 1986316.533 2243592.751 2042033.961 4228911.725 2010506.163 1326548.693 3275100.404 0 1888056.225 2746653.911 2347072.315 2223659.015 2191720.336 3436975.615 0 2845181.76 3547975.901 0 0 3659768.638 0 5133802.895 4538123.627 6722036.197 2067857.826 4517982.943 0 0 4535871.808 3639027.235 0 2125293.814 2704798.613 3519612.705 3160055.555 1854677.778 4578600.578 2907184.113 0 0 4082613.839 5062736.765 3843177.948 2053878.904 2533085.582 0 4049121.391 2454156.68 731584.9761 4071252.866 4351973.824 3902974.081 4929734.728 0 6439299.162 4731188.028 4204176.322 5679640.733 0 4617510.627 4971412.699 4174389.061 4913724.609 2243219.03 6960516.23 5822763.556 4966178.04 5195673.854 6686400.258 4311495.31 0 3015215.427 3979545.319 4964564.463 2849382.95 3553752.497 4840767.586 0 0 4963845.024 4699608.861 3669821.236 4033802.409 5170835.778 5403550.512 5454951.152 1323523.544 0 0 4635685.767 5107575.833 3694159.937 5808012.237 5550079.687 4637760.658 5476881.482 3927853.808 6566316.159 5538225.54 5616003.441 4544965.59 5086798.669 2724929.204 0 5657639.401 5191460.892 4106064.761 5096443.143 4683790.847 7341687.694 6450833.422 0 4346006.179 3405631.945 5412098.111 C07501 Felbamate M+2H Unique InChIKey=WKGXYQFOCVYPAC-UHFFFAOYSA-N 120.0557 286.4 4 120.0606_121.1 403110.0686 1348233.674 0 0 0 0 0 0 0 0 0 4284706.945 2801387.49 0 0 0 0 0 0 0 0 0 824596.9833 768317.5818 0 0 1211042.207 0 0 0 908962.3731 0 0 403663.4971 0 1702602.46 779760.539 0 0 0 0 0 0 0 1508356.908 0 538275.3061 0 1722807.696 1068919.135 567943.5548 0 0 0 0 0 0 0 0 832483.0635 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2791283.447 0 0 0 0 0 0 0 0 0 0 1197093.099 1057980.247 0 0 0 0 0 0 1739131.789 0 0 0 0 463808.6264 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4546419.287 0 2529974.421 0 0 0 0 0 1396065.077 0 0 0 0 0 0 0 0 188616.96 854757.9184 1314290.362 416792.6772 0 0 0 0 0 0 0 528201.6511 1020785.934 0 3209881.252 681867.1152 615172.1336 0 0 0 0 0 857785.5146 0 0 0 0 0 0 0 578256.603 1299555.895 0 0 0 0 0 1767586.803 0 0 0 551321.4828 0 0 0 353388.517 1903002.485 1890803.774 - - - - - 120.0606 121.1 4 120.0656_67 216454806.7 278140549.6 230254660.1 232274997.5 67918990.64 66393930.91 15814205.21 8007788.609 14566828.45 11561358 20276622.67 25100467.03 139531504.3 20787380.57 22717582.66 25775598.51 15626688.51 5335268.466 11027084.29 20351585.5 18299416.29 21444546.62 49489013.86 16177711.24 70779681.4 64715452.06 30780133.29 28493080.84 21189017.44 19356637.28 17111519.77 19267847.37 19899638.62 31461707.48 24945383.11 19880805.61 36417693.33 27802224.4 22078014.23 30423460.24 23130322.34 25451120.51 15380274.22 12041088.89 58367362.77 55333734.69 218670051.1 216589344.7 256684519.9 314534860.8 258260889.6 247701916.6 49559079.82 50637788.99 23486159.74 16144932.29 12872486.03 10014968.53 23063320.46 64563759.31 36108748.31 32594613.97 34507228.48 53844120.04 31596076.47 27019341.09 12067353.77 37399134.81 39907868.36 26806848.11 21533409.43 20091734.4 46876636.68 45465952.99 23943918.05 23987816.62 10351599.61 19615709.36 13180541.45 23494669.96 23817908.45 20821878.86 25067756.45 30999349.5 33650396.97 112412487 34371368.99 11021863.24 14377081.53 34663860.88 15379691.52 12043228.2 68254000.42 64418336.63 211553448.1 212435701.3 250115084 268366520.8 248592928.2 241470122.7 40878786.71 38608964.54 25597491.85 7812108.735 100390819.4 9988006.734 24552120.13 12077157.73 17944224.73 38311483.44 38662014.92 14719843.89 21193494.59 14019230.23 23955394.67 6414907.6 19922903.92 19862389.22 21887443.12 29966104.33 45742951.88 38922851.77 16857903.2 47009031.34 24053262.59 28264166.61 28366117.52 10961060.43 47850582.32 89492691.98 24789951.22 25246530.32 51948028.9 17020627.1 60714485.54 13849434.95 14829509.18 25614754.87 23175888.54 20763158.33 63612580.91 62869005.48 223093930.4 243624684.8 267378801.4 243089558.2 218866445.3 225145574.2 32983178.31 35345538.59 17276044.81 13060581.24 8482500.196 15876403.53 27436708.83 15656983.77 41267047.83 45016973.27 34231336.11 21279840.23 40371609.33 43857907.71 25877306.26 16717336.33 39140091.03 32752206.65 22876017.24 32977029.96 32959820.54 18253795.27 15689902.28 20717209.45 17932011.26 17770805.68 34595236.11 23556811.98 15024907.25 19776129.3 39303078.71 28740762.56 34667378.46 21939032.68 21131303.75 14823803.37 27710110.46 55771939.82 64016161.82 209543701.1 234800998.9 235718296.9 258549336.5 C05519;C05519;C05519;C05519;C05519;C05519;C05519;C05519 2-Methylserine;4-Amino-3-hydroxybutanoate;4-Amino-3-hydroxybutanoic acid;gamma-Amino-beta-hydroxybutyric acid;GABOB;L-Allothreonine;L-allo-Threonine;D-Threonine;D-2-Amino-3-hydroxybutyric acid;L-Homoserine;2-Amino-4-hydroxybutyric acid;D-Allothreonine;D-allo-Threonine;(-)-erythro-(2R3R)-Dihydroxybutylamide;DBA;L-Threonine;2-Amino-3-hydroxybutyric acid M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=AYFVYJQAPQTCCC-HRFVKAFMSA-N;InChIKey=AYFVYJQAPQTCCC-HRFVKAFMSA-N;InChIKey=AYFVYJQAPQTCCC-HRFVKAFMSA-N;InChIKey=AYFVYJQAPQTCCC-HRFVKAFMSA-N;InChIKey=AYFVYJQAPQTCCC-HRFVKAFMSA-N;InChIKey=AYFVYJQAPQTCCC-HRFVKAFMSA-N;InChIKey=AYFVYJQAPQTCCC-HRFVKAFMSA-N;InChIKey=AYFVYJQAPQTCCC-HRFVKAFMSA-N 120.0656 67 1;1;1;1;1;1;1;1 120.0726_47 2968344.072 8817051.131 6248733.326 6012831.315 4514171.908 800763.4082 804154.122 666254.3221 526533.2489 3225677.522 2669092.985 2937274.249 5425721.484 3602484.536 2187190.631 4012953.825 4803003.772 797290.6507 1181270.779 1815144.047 3036575.536 791608.4174 2607136.433 1520497.857 575861.5782 605677.1476 2753245.979 2452320.918 3300108.19 3195391.39 2415612.734 5782920.707 3725696.311 2489580.282 1744810.81 6273815.865 4894229.94 2835958.3 707063.5779 1344673.315 162965.1923 2232192.664 1598664.518 1330729.701 1851186.854 473113.8257 7501495.023 5915163.615 9427249.747 8453372.054 7748825.439 6993154.767 1511078.379 1248846.506 2403340.304 2139310.966 2592462.428 4421252.83 1392611.202 6038790.345 1559948.318 1707628.238 1109491.714 2499698.328 1432750.788 1088603.597 1457726.672 2954672.885 1871979.184 2465405.277 1674595.087 1410256.176 1111204.582 1165044.436 2414906.731 1958636.425 1260763.213 1805037.435 1753435.283 3660865.864 2291866.32 1656763.163 1683518.755 11105061 2004118.486 8099678.196 2038063.268 2488413.498 1236612.688 2245421.703 1420024.803 5287736.461 1216943.765 1406444.478 5933025.029 5558363.316 6576442.425 7042961.085 6013524.551 4385724.486 735623.5431 974617.7153 2813749.925 1057048.104 6782477.26 1191685.363 1098351.932 789592.4273 1884523.421 1449595.752 12903327.47 1262098.737 1820342.803 2550337.16 2400959.95 2976270.069 1780969.86 2522929.247 3334018.841 1326577.061 708636.6794 1228270.47 3879142.575 3385638.051 5796795.292 6637657.326 1448468.218 1205758.222 6569300.765 4862602.733 952360.8743 2160614.481 3449146.412 1699015.089 4155413.807 1992685.598 3127937.219 2647553.996 1401486.684 1049555.43 899859.5274 1432089.921 4160419.902 5395631.958 6723695.693 6738567.799 8117390.54 6193631.169 771216.2959 742236.5415 1055316.991 1446482.385 1233518.057 1431318.314 1333078.676 1703598.685 0 0 2743439.81 6127518.384 2112515.674 1752636.475 0 0 0 2052025.673 2754950.164 986672.2319 1131843.57 2978818.239 2713495.705 1732789.53 2140427.385 1777345.537 2309685.253 6941994.543 1183390.003 1542681.112 0 3968961.268 2284611.412 7011585.876 1699214.67 1179669.627 1362339.885 1057997.469 983533.6504 6539049.932 6353602.909 6865906.069 7703419.972 - - - - - 120.0726 47 4 120.0808_46 1092844432 2418995887 1558648260 1582924671 301326969.4 273517910.2 195199465.3 221471549.9 302149762.8 1019859741 844910632.5 1049733807 1794173061 1229672339 649472733 1490728589 1557408531 249616782 396616562.8 555504748.7 983729354 347663522.1 687872762.7 573654906.8 236468456.3 260545664.1 852886937.3 836551769.3 1060197241 377390110.8 607633374.8 1603485556 1123220608 797805647.1 753584255.7 1981244028 1628351697 1002136808 311668223.7 380984294.3 98088262.71 775666148.9 631797848.9 356031409.2 204739842.5 215125448.3 1465780248 1449679827 2476493149 2070011809 1545502315 1530122827 402141624.9 397271411.2 764784459.4 680546611.7 857086113.9 1210903435 511951065.9 1900806915 497082058.5 564044357.3 406070362.7 360800003.4 448432280.4 355751271.1 493888047 945252491.9 653081076.9 732027105.4 542575380.9 421617475.2 355803949.8 357816558.9 765325250.3 608913665 423783484 569612650.7 591870636.8 1215770600 749834528.5 567279743.7 594803156.9 3161483853 678970256.4 2524285335 635584876.8 795467868 417078720.2 797739655.9 462313011.9 1682108348 434166652.2 429558635.7 1279486507 1276820975 1773664042 1411504070 1142269758 1137623970 295384828.3 289602723.2 895895513.2 370046973.1 2061198662 434302624.9 451548574.6 351804315.8 569320390 535046992.4 3499548053 398298206.2 632119185.2 769416565.1 660159940.8 1001083653 583318676.9 860570198.7 1028970438 493772432.7 284042816.2 287193988.1 1059162506 976473815.7 1739954316 2025429629 489648960.5 448608605.1 1939903888 1586143955 398806431.2 674312307.3 1134743201 605910466.5 1229589427 571345943.6 923966722.3 813173002.3 474446551.3 398638606.3 352817102 350322129.4 1053290085 1047280427 1460134302 1886403457 1477214205 1472931723 260802383.4 270172966 391221308.9 514229305.6 439219778.4 520799487.5 523582345.1 574179903.9 339440130 650242387 953831943.6 2183449886 401784858.7 701362702 472386024.6 387286555.8 592277182.3 707059267 919876895.1 266490798.2 262926050.1 1119862914 933608254.4 718534085.3 647545550.9 620721974 840018425.8 2578024581 523928527.9 642830071 454588072.2 1298067391 744366778.8 2307305358 610728904.1 369209544 547364420.7 340006014.8 340348824.3 1435566240 1421368183 1987476742 1836639274 C01407;C09023 Benzene;Agroclavine M+ACN+H;M+2H Multiple InChIKey=UHOVQNZJYSORNB-UHFFFAOYSA-N;NA 120.0808 46 4;4 120.0896_52.2 14913628.75 15394616.34 12936642.24 12052537.04 1825859.413 6334725.465 537469.3154 1276397.961 5864830.902 9675347.218 5123999.729 0 11040803 7605661.71 2309745.213 13549221.11 3683752.223 466989.8497 0 1262989.583 9381733.832 2119613.967 4651728.39 1102441.891 1750014.54 3687460.004 3350698.227 3666978.767 5831803.316 663131.5758 2737701.917 8245599.863 12831638.5 4760045.671 0 4841510.079 8406959.892 8774230.521 0 983346.6075 0 8737757.586 3007908.703 531408.7483 3175129.081 2313053.877 11589402.43 12825458.64 14703756.5 19108839.42 17072050.2 18054080.84 5984415.246 2962213.425 3025965.491 5884226.776 6365769.941 4436942.801 3686174.188 8007216.511 1478758.095 2411849.611 8281458.008 3185259.496 1331734.191 3153336.701 3838606.942 5824373.65 2355955.12 4865234.812 2237391.845 1137745.908 4309779.134 2223773.613 4376033.057 1922466.778 1113396.337 3023004.971 4508315.649 7649254.66 4549361.773 1788842.818 7310841.235 13970415.39 2657051.427 15912886.63 2477352.757 5762587.569 2649382.092 2466694.249 1758197.516 7422471.425 3029355.026 3985283.417 13694041.15 13139131.3 13853531.16 12977661.85 13156943.34 14674677.07 2247787.385 3024505.175 5042774.611 571643.0634 10959280.27 6862678.338 2428332.78 3628717.779 10659853.07 1267502.758 18053373.36 1078033.189 3745030.555 2762040.02 3671844.488 4248814.961 1962787.71 3388828.787 7366939.361 1501727.61 2936059.161 2123424.093 6069538.336 4587673.856 10594771.53 9933000.578 1784993.988 2767664.58 15786038.84 13835518.09 1198317.212 3538930.15 6139413.656 3710233.9 6113746.088 3193313.29 3115227.482 2550415.656 2020871.74 1463331.601 5171591.126 3723753.128 0 13602350.58 14822014.39 13509218.03 12444661.52 12634635.81 2578312.006 2979261.449 3183119.055 2620993.416 2817485.565 4574644.47 3408663.891 2681458.029 2838965.04 2833917.241 3872379.513 8710449.706 1978511.811 3200596.361 0 0 0 6337838.493 3634362.632 3976716.627 2662600.358 6190070.2 5453095.669 3534421.849 3250837.281 2679224.016 7849673.691 10989585.42 2463879.613 3092598.027 5413326.347 5674552.302 5903608.913 7906370.339 2987267.699 3608874.297 4580651.707 3927956.765 3620342.614 11151376.6 12180661.77 0 29134019.3 C00431 5-Aminopentanoate;5-Aminopentanoic acid;5-Aminovaleric acid M_[+3] Unique InChIKey=JJMDCOVWQOJGCB-UHFFFAOYSA-N 120.0896 52.2 1 120.093_62.4 3169602.325 1064389.274 0 1099169.819 304642.7967 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2004097.531 0 1267336.843 0 2131082.271 0 0 0 0 0 0 0 0 8000723.306 0 0 3301830.377 0 0 0 0 0 0 0 1394437.539 0 1363175.969 1147887.761 1128768.53 2189120.407 1634389.975 1335834.541 469125.4024 923413.8693 0 1840196.007 0 0 6526182.558 0 208383.5407 1813628.355 9786558.538 1188038.027 2665324.484 203120.3323 0 0 0 0 2664057.404 0 992317.7993 1892651.65 0 0 0 1833021.581 0 0 3233913.501 0 737910.943 0 0 0 5052177.437 0 0 0 2473160.558 0 875718.2141 3238887.024 1498202.862 1598854.437 1409774.602 1208998.841 1289708.38 1180872.128 1392758.409 1860079.152 0 0 1687402.82 3815876.165 243006.2564 0 0 0 0 0 0 0 0 1747515.252 0 0 0 0 317360.4633 167329.3197 0 1458367.602 0 0 5210184.536 0 0 0 0 0 0 0 0 0 0 0 872104.4365 0 3702821.193 5422821.223 1905242.57 1507629.722 1265777.026 1355574.744 1731533.508 1814777.251 809994.7488 631991.4339 177279.9668 194697.3789 2238580.977 1088060.521 1561946.207 0 0 0 2203797.127 3494674.08 2904547.477 0 0 0 0 2749838.482 0 414665.6635 3372612.424 0 0 0 2316863.228 0 5494513.015 8588402.179 0 0 0 0 679231.0424 0 0 3919038.516 0 2103893.434 640846.2428 1708386.59 1856021.933 1695297.07 3927678.067 - - - - - 120.093 62.4 4 120.102_15.7 156338.9127 153803.4348 0 0 131107.112 122410.8235 651725.5166 1193189.69 2290564.461 8907696.705 3090773.437 0 6440616.22 2405442.255 76408.18966 101441.0964 1986675.77 64901.75348 1707858.924 80227.79422 1311515.072 1253317.157 1543283.691 931164.2566 81303.50244 696460.1313 38156.11759 50887.99272 1736924.616 54073.23758 59225.43172 2685985.276 95783.26336 84049.35971 98770.03445 2147988.021 62877.79727 0 61001.75094 63764.69628 48678.1687 60457.17365 1881058.451 77456.44491 83091.58721 108649.462 89255.89952 97492.21074 0 924654.6201 244762.9059 233904.9444 301751.4895 281687.4816 266528.1195 202705.3194 407747.6412 2329172.705 211085.6344 230561.3199 194278.8793 267605.7307 2881607.39 1876023.408 1500493.32 269821.0967 470647.033 296959.4434 268437.793 259111.9116 294265.6416 268558.0803 1856038.537 900204.1966 239278.9819 922100.5505 229435.3225 287344.6012 282779.1112 1700109.6 257804.5788 243588.5222 265875.1314 3547461.217 238892.7964 10961046.11 268927.9863 5199948.354 260360.4573 1975832.227 302815.0822 3349994.281 846698.0653 307789.8202 263684.6369 246403.2897 258796.7228 322557.7565 0 1029777.612 290498.0812 300309.4552 292660.2861 360300.5086 289787.239 282941.7386 302612.3381 285714.5068 297698.0221 274754.6984 10992343.37 291273.6405 298513.5884 266318.4647 937844.5505 293107.4224 270319.4197 280106.2143 2416300.064 288100.8029 967073.6698 1872943.648 287135.1453 708122.6355 3661080.821 4134240.232 295674.4034 293713.802 8200144.032 286217.9928 461275.791 614638.4557 1346997.832 1150543.645 2036469.251 267231.0412 305060.3442 1847700.318 280284.2844 279527.8134 285483.6171 307255.2345 279149.9701 288046.4143 288649.3947 381267.4906 376135.9305 340368.4133 371693.4012 401438.1847 882949.0549 1775979.538 443957.9977 1525230.849 336865.2847 327066.4779 292160.3773 2170447.309 288672.1273 2238904.536 325479.6038 255555.0438 310616.447 381844.1626 0 263497.1104 321675.8259 4422905.106 2182616.423 2251443.048 1390960.672 182815.3599 235023.1601 252388.9914 273188.1759 1594709.053 241166.4614 271426.3505 4309103.707 2120932.526 279891.7315 4971486.421 237165.158 251419.8335 306155.4478 307777.7226 299046.5799 319839.0948 374474.6636 397520.509 409449.0004 - - - - - 120.102 15.7 4 120.102_249.4 754914.9663 0 0 0 366392.8143 0 475532.9432 350078.1506 497513.7802 0 0 0 0 0 467963.9603 587084.2463 368382.5793 111466.3301 0 689828.6407 383000.2512 0 579639.7315 469714.5625 299000.6669 580560.738 348439.7997 559008.2093 685282.2492 0 316835.6812 407843.7108 485017.2402 290036.0889 505384.5911 529527.3786 531896.7281 0 394188.5826 377912.7253 483753.4434 0 0 614261.9859 432579.3747 686789.2331 843402.5887 0 0 494038.9151 468134.3062 403229.1664 538441.5159 340893.9856 545836.1141 468391.0582 569513.7387 485506.0031 436330.4968 623629.8929 744452.4575 655111.4558 509549.0726 473934.0457 567774.653 755254.8555 355372.4319 642190.5922 804991.5932 548182.5909 349574.4343 625493 202566.9934 305762.1542 515456.8082 317614.2047 553513.244 588381.356 305469.8679 390025.5967 703743.8462 616409.482 340838.9425 500177.9714 482654.9058 0 209859.5179 627988.4069 642734.7532 318915.3837 625354.6953 519902.0675 454726.4149 713845.3147 151265.0089 369026.9724 519388.9118 473511.5247 0 0 391845.5003 433615.8522 623422.5945 588260.4477 338564.009 565475.3408 260342.7282 554069.6822 693216.2881 249023.0523 0 413362.2818 298182.4862 788110.5495 522090.8148 357922.9114 536120.705 691433.3449 0 485128.1447 436747.0304 512763.1257 878668.9154 484768.8711 0 0 514401.5923 227181.5181 0 0 517508.6378 719490.7281 243300.5652 305000.0545 885620.4123 441810.423 484703.9845 0 361725.9697 475358.076 506629.2639 547242.205 694651.7844 249955.4376 414142.5193 346915.3301 241319.4657 357362.4396 401545.6219 470628.6287 587967.5909 443408.993 612669.4065 408587.7534 651383.6581 507975.4536 880314.6628 0 549462.6076 569468.8923 551054.0563 438055.3735 0 0 0 531072.6198 384697.7747 554417.4914 458220.4537 0 0 0 443983.6073 736089.5742 378733.4334 611480.9643 279136.8531 591167.5715 458824.1869 0 413905.2654 666077.8664 837136.6674 458199.8762 318475.0272 483575.3106 438287.937 280128.0628 607638.4251 584344.0264 503933.3524 - - - - - 120.102 249.4 4 120.1048_45.9 4073629.469 10114231.28 6806497.46 6724184.741 976501.9361 818546.2505 745879.5965 741662.9641 591118.9229 4689394.755 3658512.625 4182221.676 7978276.433 5281783.373 2573546.616 6348828.694 7213247.086 715984.6956 1123871.038 2234293.218 4433682.74 1289527.485 3060222.859 2131215.916 511892.7572 716031.6406 3461322.25 3164106.482 4467423.246 650671.5715 2148996.416 8146363.174 4901575.156 3275537.243 2394385.387 8496061.025 6994101.666 5638542.399 1117722.538 1279527.066 167416.4854 3563876.034 5362257.142 1214633.857 548565.5451 400028.3218 5899326.093 5424647.373 10355083.74 9894806.232 6918372.575 6815440.286 1645182.344 1661606.201 3490473.016 3029801.728 4099310.503 5850469.214 2025404.734 9461327.042 1953491.698 2284802.357 1445772.098 1530643.958 1784553.915 1343802.677 2134626.066 4281884.234 2131589.269 2837702.67 2013542.532 1553905.928 1390292.419 1354913.28 2954174.012 2303006.419 1566580.907 2094408.647 2093999.029 4767895.22 2968724.19 2093201.452 2220216.087 14199312.23 2677964.572 10687293.74 2268165.331 3135619.203 1474436.618 3215933.967 1634995.851 6923680.13 1485551.781 1515975.606 4536592.908 4382408.213 8938836.496 7497753.096 4846478.824 4698517.69 1239548.968 1227114.886 3972163.058 1419883.35 9519069.948 1758105.914 1742328.475 1327171.148 2203278.048 1736360.148 16064289.29 1595087.384 2509701.576 3104549.195 2583804.498 4308072.201 2374832.7 3642231.631 4431072.644 1983018.935 1117862.943 1146136.332 4564627.102 4059459.602 7594938.297 9163310.022 1918818.48 1906009.046 8521200.516 6626289.056 1539311.47 2722615.524 4523157.052 2419724.27 5202685.912 2336271.55 3937245.766 3417214.76 1837912.566 1536805.817 1461787.856 1412183.548 4228359.179 4278608.958 6162845.43 8032488.109 6149915.876 6327430.892 950411.0044 980085.8051 1372693.45 1903039.809 1613180.864 1980854.666 1936801.588 2236357.342 3549364.58 2134810.982 3877839.981 10209661.46 1308513.453 2829099.01 1535373.898 0 0 2732885.672 3717824.222 859102.9294 893288.0148 4714381.461 3390032.345 2670941.999 2580214.251 2254746.111 3184931.545 11316958.43 2004543.273 2459044.408 2504260.165 5768659.014 2952324.28 10535637.08 2407608.951 1183722.027 2108631.5 1170665.471 1172539.596 5653881.27 5409655.722 8315534.886 7139364.307 - - - - - 120.1048 45.9 4 120.1269_27 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1325896.566 0 0 0 0 0 0 0 0 0 0 0 0 0 34552482.12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4600280.813 0 0 1018189.846 2038530.274 0 0 11653662.1 14322604.13 52445536.78 0 283786.0842 0 2334752.103 4995463.031 0 0 0 0 0 0 294880.9755 0 291908.4317 313675.0824 1940229.223 0 0 0 0 0 0 252542.2994 1352965.53 0 0 0 348172.012 1867767.891 327847.6632 0 321379.6084 0 0 0 5008790.41 0 5685803.514 14267547.63 16087215.7 0 928971.9258 2964633.345 7219011.311 1105916.282 0 0 0 0 0 0 0 0 0 920354.4573 0 1166780.247 0 1139012.797 0 0 0 1017765.379 0 0 0 0 1080617.236 0 0 0 0 0 0 0 0 0 0 0 0 0 1041727.956 0 0 0 14242103.35 11679037.46 0 0 3012575.706 3942846.168 2803740.157 4698505.067 2759967.943 0 5727634.829 0 5150805 0 0 0 0 0 0 0 0 0 0 2765901.433 2766201.161 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5316003.759 2929118.573 0 0 2780237.267 0 0 C00576 Betaine aldehyde M+NH4 Unique InChIKey=SXKNCCSPZDCRFD-UHFFFAOYSA-N 120.1269 27 4 120.5272_109.7 368501.7196 477674.4866 0 0 519108.1287 705199.814 159524.1232 545058.6729 575901.536 349183.303 419101.0491 611844.4962 516501.1794 679290.4441 297929.1863 469192.7516 505304.0312 408624.834 607745.1657 225713.8708 412848.6408 479015.7044 252175.6638 445598.6791 246663.0603 275862.76 623186.5173 440138.4967 554056.2315 596415.9163 370508.3995 470251.8486 362633.5104 357878.3442 511212.1758 827558.4907 414071.101 681705.0556 233790.9148 478940.218 265164.2795 340020.7609 440433.7705 250569.3858 381893.12 277438.0619 0 3199792.145 0 332360.4113 0 0 640697.2259 735170.4358 621114.4241 561928.0987 637244.9827 441296.4221 368724.5482 529226.0098 669139.8952 481344.7319 530093.4575 292653.8926 427070.8913 386342.0509 349823.0399 353032.6724 499358.9565 182284.3426 453870.2165 1615342.916 364587.9598 354612.6935 458649.1892 551048.0014 179153.2916 267252.2491 111638.0957 2230273.64 225862.7142 368893.9179 116264.483 0 220467.2967 598952.1672 346437.1713 0 106975.8508 0 323552.4229 415079.9728 90678.97416 910063.7462 850596.6637 0 179421.4603 234541.58 0 0 311264.217 313334.175 673381.7973 184716.0373 267283.9366 1196950.804 490754.3533 1034684.225 971272.4127 0 843482.3759 449701.854 0 0 325728.0264 697109.2132 327680.8614 1514633.149 604854.24 522581.7967 323912.3254 406304.5402 469919.4051 620624.3536 144596.1079 1002672.857 450258.6298 796227.6538 0 0 0 730835.05 0 464059.1345 0 140449.4235 228514.159 499673.0649 1107364.941 1666203.277 82332.86619 116638.4325 493054.4374 200355.7853 520021.57 1733361.788 0 0 257064.3091 600729.6169 95483.26271 391490.4784 279690.7121 685245.6989 268700.5928 316188.8938 830686.4714 1038076.536 682621.1214 30693.82724 0 1170283.711 38815.85961 220886.5483 211293.8796 351008.3252 427161.5269 358461.0397 333738.5941 431403.911 867320.6457 412643.0514 400564.459 190257.6055 47121.52193 273679.8918 0 601790.9447 1070138.857 391043.3794 903826.5452 296248.2784 143060.4512 417432.3333 473652.3713 425389.0987 112078.0873 247332.4542 0 0 764916.6117 - - - - - 120.5272 109.7 4 120.9654_90.7 0 1311542.969 3052355.429 2829365.634 0 1254373.477 438785.5529 582372.7632 138315.932 506986.5471 906093.7345 756655.3161 36250.74246 2237322.278 0 1016695.31 0 193695.1974 939707.1917 194671.6651 252259.3801 0 456029.3909 127066.1469 0 587178.1435 0 1353241.7 349793.4816 0 0 896208.3557 0 0 987386.5165 0 0 0 2894919.984 0 0 855367.6698 0 0 0 0 2183671.694 2308484.804 1404979.51 2654262.141 2511676.724 2952634.237 207616.8607 402422.0164 133077.8812 340203.9324 780157.6363 314838.3391 294392.4328 1279882.226 435698.8519 351428.2858 2889516.217 224192.3523 232379.386 300234.6364 223563.3911 186118.9724 229906.2948 349775.9454 259790.2323 313722.5276 416050.2119 128661.0018 178605.7612 195496.185 191624.5659 273444.321 507891.7971 0 408032.3866 208039.5805 0 695506.803 438997.5111 0 158461.5395 234300.593 249599.1939 0 231603.4965 1473595.657 320933.7531 1568370.387 689729.9342 1835605.44 3522036.529 1605244.256 2969380.517 1577300.07 322877.1859 316038.7428 1119421.197 305212.605 176280.5906 501731.3134 125187.5112 543993.828 74183.91826 210665.0906 718784.0863 169222.7454 80808.87563 732919.0051 240605.8353 536478.6898 266155.5798 294596.9946 97133.13151 361371.9008 301447.2705 374201.0072 501679.2979 172513.2839 0 731568.5728 182625.0091 1508219.47 87416.08362 0 0 144509.6872 0 457610.2905 72378.65805 193511.2976 301996.0223 618832.3777 446274.8439 1472643.789 86923.29171 270656.0345 3871804.285 2124924.017 2474389.409 1183506.558 4193060.498 3073733.776 229295.0968 248718.3 133275.9174 386006.8633 228523.9989 273080.9469 443401.5802 85407.11282 0 0 141805.8435 129914.924 533127.5697 0 0 83929.51245 0 0 140424.1243 246697.6185 244843.6708 334944.5353 392957.4188 79024.66689 234145.4687 1098551.806 182548.157 171803.2106 169884.1152 639215.5586 387613.4707 408304.6607 352826.4627 103252.0496 127517.5271 0 96752.55872 1138421.803 198916.4136 2676973.877 2599734.889 1509767.123 506600.3275 - - - - - 120.9654 90.7 4 120.9873_16.9 126197.1135 119689.2358 0 0 63515.17277 85497.43415 91068.96835 99295.4142 72617.25967 0 47077.0023 73231.18981 66039.22897 77952.52709 87044.79982 94005.94619 97645.90858 90218.40793 0 85476.71537 0 0 79751.7895 102969.5444 74135.54635 97887.62767 96964.55153 0 55025.56207 82184.24689 92054.01908 65668.83536 99969.86499 89831.65738 80228.32142 105967.9516 123369.5453 116363.3265 83913.71973 92237.94369 64147.64077 111129.8356 112700.8279 115937.3193 108669.0262 107828.6434 0 70210.60988 87258.53039 115611.0317 0 111075.434 129419.0133 116656.4854 92962.56301 111846.1269 133553.8235 118784.1789 107625.2552 127296.7696 151584.7204 119282.3817 104326.3084 0 84880.05252 101139.9909 81733.01895 0 63696.21808 77716.28782 78060.07949 77844.81232 96012.86259 85639.84575 72568.04155 81401.71641 65653.15114 95507.39345 79130.73851 99615.86292 67785.61324 99282.5167 78160.44668 88894.73998 99329.74832 68892.60427 68988.42995 53410.39807 80648.73543 68312.88158 72163.39375 79081.46322 87236.18358 66219.93054 0 0 88840.24196 0 0 70179.46613 89060.71187 95490.49714 86723.21857 79548.34022 80941.78366 92325.3437 87167.38955 0 0 94486.63591 89197.24595 88603.36001 87568.90917 65469.04036 94293.02611 76663.71581 84842.57975 70249.84709 71317.00144 97494.24046 84898.53634 104482.3482 93980.16659 85038.05477 66159.54469 0 90935.38199 92633.47799 77553.4256 0 88351.6797 59435.05471 86616.52801 84489.05844 67537.19594 82028.83369 79937.54939 89161.93112 73795.25665 88813.50809 91705.09598 95989.62992 0 93686.45667 109676.2389 62731.4444 0 0 93867.97529 88111.54758 70053.00381 74586.63846 88478.13218 85843.28273 87706.60368 94177.02095 118030.7136 95389.68137 78024.31904 89708.16285 71571.81484 78124.37891 72871.3265 48893.87082 74356.48268 62592.48242 84972.23719 85744.48945 97439.3706 113325.9096 93159.77582 108479.2487 105700.7328 96415.24974 70526.34306 97939.48898 87530.72992 87773.18963 167302.8688 79254.89253 69912.59431 98595.21583 93278.83439 85385.14245 115831.206 110828.2128 102814.0147 85460.41352 0 122769.5343 73680.85242 C00160 Glycolate;Glycolic acid;Hydroxyacetic acid M+2Na-H Unique InChIKey=AEMRFAOFKBGASW-UHFFFAOYSA-N 120.9873 16.9 4 121.0066_70.2 1656388.528 669846.2637 613862.2218 659473.1655 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 739351.3111 687431.1848 1103521.049 990347.5569 825323.36 729049.3871 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 586138.4984 539715.1742 1026286.817 447976.8904 388316.8909 425662.3104 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 411820.0867 424077.9961 522813.6931 520321.1187 521603.3886 514961.5212 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 509210.3588 558662.9033 546118.5105 828985.0102 C03894;C06454;C08390;C08391 Propane-12-diol 1-phosphate;Fosfomycin;Phosphonomycin;(1R2S)-Epoxypropylphosphonate;Propane-1-thiol;Propanethiol;Propyl mercaptan;Propane-2-thiol;Isopropyl mercaptan;2-Propanethiol M+H-2H2O;M+H-H2O;M+2Na-H;M+2Na-H Multiple NA;InChIKey=YMDXZJFXQJVXBF-STHAYSLISA-N;InChIKey=SUVIGLJNEAMWEG-UHFFFAOYSA-N;InChIKey=KJRCEJOSASVSRA-UHFFFAOYSA-N 121.0066 70.2 4;4;4;4 121.0148_190.9 177227.6885 0 0 1231687.874 4919523.059 4899237.108 411839.1321 678298.1532 1186142.02 2028886.915 2175236.388 1114039.279 1137515.526 2081517.127 762686.9711 2620356.668 1351490.471 520583.6808 946740.7943 925958.6046 1964083.62 3484257.211 1735288.689 1128888.18 5029581.494 5115764.645 789954.5172 1536894.214 1991885.44 1390542.739 1518024.467 1469766.538 1627186.96 1004784.701 1758211.311 1551794.497 1270226.777 1435465.571 744203.583 1505291.308 981812.2547 2609272.819 2948018.307 2648578.434 6146660.28 5584123.842 0 0 0 0 2998990.584 2995635.566 1265846.224 1220758.078 1411667.193 857631.3278 1341994.38 1065586.797 1016243.731 1131960.979 0 1215291.602 3645929.12 1300694.822 1666185.248 0 1123590.961 1610897.178 913643.2827 792621.0982 979759.1518 1519489.52 1077399.081 859988.9078 1404739.992 2366448.982 1431929.884 553040.225 1125669.273 1480594.785 1020432.359 1209757.308 2975471.933 2172447.734 1742328.071 1211723.99 1383751.892 1093466.285 1605003.228 3896640.301 1276515.53 2067947.659 6813839.197 7315088.588 3496943.629 3026063.13 1109893.528 0 245648.8954 449029.8885 544597.4337 415046.1008 1869423.657 417746.1677 978179.7547 1063678.249 900421.2873 998093.0566 1957972.017 2264835.481 1969655.673 1039333.181 5277482.151 2804114.18 964620.1325 1123005.61 978074.0247 2326029.421 2215957.601 1774247.906 438653.035 409916.7149 1814602.171 1036772.935 1677509.92 3195946.007 1386375.024 2906526.012 5114602.161 2930191.246 5098621.619 1267978.698 1875746.705 650407.9408 4517412.092 1316830.886 1211059.411 1960276.831 3437803.323 3114772.56 5090631.595 4855983.679 460773.8207 351184.2081 253030.231 0 0 0 26843.72217 0 2074855.22 0 80055.93984 89996.05197 2239382.832 2631965.514 1783229.803 2634057.155 600305.8005 1205737.975 3867801.507 4267882.396 3284808.632 2362375.364 1754255.758 2504332.833 1212260.6 0 6846.950315 3548949.016 3540261.402 2554164.238 521905.6253 2712037.448 4380508.718 4176897.877 3592456.082 1268924.492 3713870.093 3271794.771 3641054.257 2117169.149 1827264.596 3471270.193 3784606.408 3282567.81 2862721.069 0 0 0 307994.1512 C01871;C08383 14-Dithiane;Methyl allyl disulfide;Allyl methyl disulfide M+H;M+H Multiple InChIKey=LOZWAPSEEHRYPG-UHFFFAOYSA-N;InChIKey=XNZOTQPMYMCTBZ-UHFFFAOYSA-N 121.0148 190.9 3;3 121.0192_190.8 9679729.696 4376841.559 2223794.188 1977533.569 1811210.536 1671897.706 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1908066.838 1965856.623 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 554116.3598 2010501.302 2326615.771 2257790.479 3394668.123 2073777.81 1129848.056 804573.1304 0 1091558.902 0 0 0 0 0 0 0 0 1351405.1 0 1242145.327 0 0 0 0 0 0 0 0 761955.9438 0 684002.6543 0 0 0 0 0 0 0 0 0 0 0 0 0 674853.3775 0 0 2866272.008 2226120.005 541481.1669 1159359.913 216018.6969 1408176.524 3095432.071 2714315.022 390718.1623 631052.0785 1032350.61 0 0 0 0 0 0 1078373.711 638982.2112 0 1410441.95 0 0 0 0 0 0 0 792020.1207 319096.2059 0 0 0 0 0 956614.215 0 1146377.613 0 0 3340122.048 0 1144583.437 0 0 0 772299.035 0 3060698.969 2003721.894 627789.317 487496.8553 1552440.621 859883.491 1281268.838 1309833.634 638183.2555 618731.2313 824709.5018 0 0 0 0 0 0 0 0 0 876635.7574 995962.4267 958490.3533 0 0 790881.2411 0 685337.408 695757.8461 0 0 0 0 867565.4007 0 921129.0236 0 0 0 805011.4928 1039671.984 0 0 0 0 981183.9092 1183790.064 1247403.73 1272413.591 904589.3366 13055046.67 C00491;C01420;C18745 L-Cystine;L-Dicysteine;L-alpha-Diamino-beta-dithiolactic acid;Cystine;Dicysteine;alpha-Diamino-beta-dithiolactic acid;Methacrifos M+2H;M+2H;M+2H Multiple InChIKey=LEVWYRKDKASIDU-IMJSIDKUSA-N;NA;NA 121.0192 190.8 2;2;2 121.0232_103 2027095.581 2279789.951 1901811.106 1178982.682 1368575.174 1724750.541 3472929.592 1923411.658 1679597.462 1312213.841 1832580.121 1398167.962 864581.4237 1446048.601 1566740.661 1854274.433 951560.8035 3156736.654 1681704.819 1881023.058 1130219.55 1397800.091 1336135.036 2667974.369 1137910.052 809256.5045 2287484.171 1663822.025 1723881.727 1161158.189 1209649.202 951615.785 1718282.381 1487455.767 1297417.447 1786798.606 1499500.431 1008612.46 1572035.883 1716656.31 1428412.825 1469135.512 1727181.678 1025020.316 1117018.151 1423058.106 925248.5776 993464.6627 661849.5519 712527.8884 349226.7437 489337.9827 2512077.959 2265773.032 1246582.97 1925263 1165803.173 2165960.991 2779034.956 2281053.502 3676443.416 1948471.703 1614966.722 2343207.574 2152052.519 2547087.884 2695771.766 1283528.965 1701388.941 1771223.701 2016329.799 1431493.491 1541624.895 1246298.805 1812749.55 1405575.711 1495667.945 2119845.636 1877933.202 1353707.505 1848128.805 764251.3157 987298.9969 632461.4845 1848837.656 626577.1962 1129497.614 1509174.158 1732694.218 539122.5018 1360109.876 1620682.385 950901.1768 918944.6771 1496649.89 735842.4785 1547755.024 1753974.903 1416756.929 1482762.614 2467362.262 2820707.114 1204671.652 1799277.111 1869664.885 2147447.218 1457215.508 1627195.058 1384809.555 639998.1992 650710.2867 1759556.657 1796976.725 1315821.575 2431195.826 1698049.993 1529212.204 1457120.502 715881.716 1137364.551 2743382.763 1586175.436 1239250.529 1368368.426 1442757.703 467561.9809 1418407.451 612943.3622 1609489.335 1486969.87 1620243.304 845253.1504 1337228.885 2230783.941 2267757.649 1489662.086 870765.4019 684303.6852 1222291.082 1395724.584 1374781.624 1294166.35 2124819.444 1945691.755 580918.4089 1273112.139 1110936.332 1238996.484 1783057.984 1441430.655 1513682.932 2826107.761 2088574.265 2450300.799 1165228.448 669413.3276 979882.8862 1526200.925 1368257.736 723025.8265 1745664.555 907241.9117 2048270.432 1325189.162 4368849.574 645691.51 1242984.054 1939540.137 1961437.571 1150470.012 1129457.811 955433.166 2549589.284 1133514.992 1243676.145 1963708.192 1232399.088 1496319.901 2551115.908 1100641.48 1168711.033 758054.0754 1739741.142 1342361.868 1090189.7 1156957.559 1134106.489 914250.1367 1443802.273 1532626.908 1567237.488 C00583;C02457;C02912;C02917;C13711 Propane-12-diol;12-Propanediol;Propylene glycol;Propane-13-diol;13-Propanediol;Trimethylene glycol;(R)-Propane-12-diol;(R)-12-Propanediol;(R)-Propylene glycol;(S)-Propane-12-diol;(S)-12-Propanediol;(S)-Propylene glycol;Thio-THIP;4567-Tetrahydroisothiazolo54-cpyridin-3-ol M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+H-2H2O Multiple InChIKey=DNIAPMSPPWPWGF-UHFFFAOYSA-N;NA;NA;InChIKey=DNIAPMSPPWPWGF-VKHMYHEASA-N;NA 121.0232 103 4;4;4;4;4 121.0233_18.5 244668.9996 88442.60438 128743.7522 81259.30366 96751.71293 102569.5674 116610.9013 86653.3246 84276.03739 129757.4412 91173.4969 110382.7661 107112.8411 74057.82983 130437.5462 134207.0773 101387.7002 126222.6203 84468.857 125003.7909 110385.5382 149116.7154 131500.2102 66527.39219 101648.5919 129793.4794 124379.7453 121088.567 59943.49557 101475.1775 141107.0009 139740.9386 115130.8721 105556.7314 120798.4135 144247.2501 133305.815 128398.7714 98349.7132 123293.9799 124744.1312 198830.2942 71808.0623 84356.12221 82505.54673 178626.7412 103499.4754 61811.62811 65592.86389 118696.2647 85971.55665 84909.52465 135360.6809 90929.01363 107297.4303 111217.1058 122374.5045 90908.68595 94527.36921 128225.6661 140721.1252 120378.1126 97864.67461 280228.1941 114769.4567 102305.7372 83249.43097 122775.3521 116909.5689 114018.0459 86418.05231 98052.08153 144787.0174 94739.56163 79023.41377 92067.36358 127034.8921 113270.2013 170378.4937 90078.81743 143926.1224 104513.6083 118065.0368 165047.6494 102034.3449 110656.8465 94853.68193 109325.9186 97890.35168 95799.45388 117629.24 164273.4145 145813.0302 109265.6488 124048.5066 86353.50302 75390.46547 98228.3534 73633.41309 92210.54474 105730.3431 112309.056 85511.87691 88713.46146 65024.24357 115783.1514 92862.56457 107813.8808 202732.9214 79390.41382 97423.35968 148252.0671 110785.1686 126043.2686 134695.9061 88139.60042 158407.2759 130094.1507 108322.5399 103669.3753 110459.5767 125561.777 123377.0926 91294.37329 106631.05 86672.13784 119510.1135 120394.1019 72556.32649 142144.8147 107592.7792 117629.705 122032.9286 127801.6323 115090.5893 141214.0146 101115.631 156916.4075 191883.8966 176641.2612 119058.2971 140602.537 83281.63472 107453.1801 63578.93295 85901.47542 68216.14499 71147.94547 103063.8688 123089.2628 94365.3076 158042.21 103472.6211 74963.15969 96277.25084 184613.4224 100536.4845 84699.21174 132851.6207 115957.4891 89362.57254 153615.8909 93478.13588 89520.40759 94042.12155 111313.7854 161701.3237 126148.8345 103089.0184 113185.2581 188402.0417 105831.4746 128312.2732 113174.8514 78837.9234 103554.1403 137198.4442 175071.918 81558.69899 156049.3258 112647.8673 151951.9742 200281.2972 101913.9278 99355.61243 106542.5996 89880.30619 97310.11646 102803.7012 80640.01807 102521.5638 C00583;C02457;C02912;C02917;C13711 Propane-12-diol;12-Propanediol;Propylene glycol;Propane-13-diol;13-Propanediol;Trimethylene glycol;(R)-Propane-12-diol;(R)-12-Propanediol;(R)-Propylene glycol;(S)-Propane-12-diol;(S)-12-Propanediol;(S)-Propylene glycol;Thio-THIP;4567-Tetrahydroisothiazolo54-cpyridin-3-ol M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+H-2H2O Multiple InChIKey=DNIAPMSPPWPWGF-UHFFFAOYSA-N;NA;NA;InChIKey=DNIAPMSPPWPWGF-VKHMYHEASA-N;NA 121.0233 18.5 4;4;4;4;4 121.0284_147.1 929124.3746 1217020.986 11314406.68 0 2067051.934 2548050.631 3080871.798 2186856.203 1882552.025 1862923.008 0 2427322.651 2301914.369 1252498.727 2314848.195 2706939.075 1817923.434 1876449.045 1850627.859 485206.9711 0 2502512.173 1699589.556 2121884.261 2611842.519 2407716.4 2466276.939 2167195.066 2532806.28 2828926.789 0 1477893.591 2992515.962 1768903.439 1897388.784 2467692.444 2491905.088 2727083.119 2142296.342 2369542.058 2077924.563 2839651.131 2716074.834 2926855.134 2581209.115 2204472.515 1587380.643 3969382.548 1720242.7 3333262.684 4665343.46 0 0 4808994.679 2016996.769 4382374.823 5188000.703 1457668.292 3072277.486 1884480.581 3651666.231 2906801.644 3057593.749 3151552.628 1849246.218 1346895.871 1691940.084 1286590.158 3331371.682 575690.8608 1064738.119 2892062.843 1699135.164 1154323.495 1077944.412 3135765.589 1673165.696 1792280.55 2981521.283 1470318.442 1217453.394 1900304.716 3455887.412 2807455.511 1526261.955 2980513.908 2845016.457 363050.9708 1192815.018 1409374.57 1238923.872 1293750.172 2922139.48 2902743.743 5426416.469 7305181.078 3614215.412 1691309.416 5090404.544 4657275.09 622058.0027 1827035.139 2402056.241 1708350.883 1545808.56 988352.8333 2018282.526 1308210.966 3044030.014 2474300.585 2076726.735 1724621.245 2660059.358 2025672.168 1544469.717 1143528.598 1925646.101 1605759.041 2706575.826 1994252.602 1487358.507 1470913.996 0 1154977.429 1618801.803 1714139.29 1621239.012 1356196.011 3064127.415 1794620.353 2564316.011 2491816.871 1841566.641 1383612.49 2829364.562 1679979.216 2480761.336 2262630.145 2494848.699 1268102.361 2011004.795 2462558.388 4333312.477 11087590.9 2122811.629 1854404.177 4062776.786 7045483.717 1314053.62 1361347.361 2043588.519 1272110.291 720526.5292 1367452.784 1623160.351 2528211.961 2046494.221 2839965.464 1751517.323 2384981.639 348507.3767 1972885.209 2128958.275 2602832.192 1712724.108 1020375.606 667158.2182 653483.0252 1312231.128 3347718.976 2280235.088 3098821.631 694274.4782 2505622.438 2428685.147 2008166.233 2018190.695 1860321.755 1528380.183 1707473.213 2738235.629 1493830.878 2477434.462 1177399.394 2026356.668 1179551.9 2196656.969 10760381.85 5116509.405 3048171.48 1825126.638 - - - - - 121.0284 147.1 4 121.0284_288.9 947320.1629 2556290.872 2972271.343 4613976.874 5477830.327 6128813.587 4457655.152 3916718.88 3106935.679 3388273.198 4187049.948 3040926.376 3419590.41 5944555.771 1967508.407 3276942.847 3248002.575 1580349.703 2095177.359 1266634.363 2455883.217 4420872.138 2119888.561 2634542.469 3443711.164 3282259.85 3222478.467 2293546.825 3278294.819 2313719.774 2384940.049 2563365.26 2886275.016 2939844.22 2726846.017 2149470.069 1728388.816 1452787.376 3216763.476 2537001.219 3261432.596 4483048.132 2024635.743 2262073.388 1808062.181 2340703.37 4929756.108 6422206.583 5373406.853 3923430.576 5425674.274 5818424.705 5796092.163 6112981.692 7357723.468 6434049.435 6065906.673 5316128.832 5397468.771 3163784.807 4471428.863 2387302.166 3162410.743 1975936.08 1075033.594 1436588.935 2053050.826 2085328.038 1436024.312 1756504.088 1299473.229 1187492.757 2198451.764 2232495.795 2543851.721 2126186.362 1984354.954 2204667.292 1355886.86 1893617.46 1902882.977 1722881.7 2335590.522 1632759.311 1599382.031 1881285.03 2583446.863 2298751.093 3124347.525 1748662.677 1789017.362 2728509.902 2169310.474 3431650.708 4066032.031 6410487.269 3960551.295 0 2988464.582 5680802.005 5983464.113 4662413.371 4211869.015 2498682.3 3083397.049 3005972.79 1365098.851 1840666.935 2981936.69 1730756.735 2117452.87 3934203.768 3486267.497 2982033.065 5082949.597 0 4262902.817 2870438.014 4046785.593 1816450.026 3967230.857 3967363.905 2517206.92 2736409.412 2937520.119 3199172.031 3233659.239 1690941.628 3437751.377 2380721.617 3070031.672 4069573.086 2524813.27 1776218.716 2289628.359 3676952.894 3009824.792 3109597.527 3493284.085 1670281.84 1323459.874 5252107.834 6103368.708 7087607.444 5039779.073 5066953.544 6418968.874 6970119.715 3736755.462 3769631.51 1652806.624 3439014.981 4295574.118 1607275.103 3265205.987 4021583.32 3011989.557 2309129.152 2254308.299 1928925.825 3377853.97 3106070.556 1642327.388 547120.6321 1285923.989 1716105.494 2810697.089 3212740.469 2990315.809 2834514.073 3922711.93 4686085.74 3069479.813 3969107.419 3179179.735 2087599.793 2966540.54 3432335.538 363275.882 3606744.49 2683948.804 3525198.453 2345666.87 4286795.751 2634743.006 3226346.492 2550162.325 5192022.838 7063416.097 5621249.527 2433981.712 - - - - - 121.0284 288.9 4 121.0285_11.5 10654820.16 206259932 609900666.3 600087545.6 1226426.433 791867.3352 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195631.5657 0 0 0 0 0 0 0 0 0 543026.6517 0 0 0 0 0 0 0 0 0 0 0 91617.32588 0 572160229.2 565618629.4 213798318.5 147785761.2 626921827.4 596732349.3 6244211.293 4976164.288 5245309.23 4808802.894 6044085.592 5224668.412 5690950.605 5672271.891 5181374.456 5762910.376 5889943.616 5103525.749 4692888.787 4739080.932 4901963.426 4923014.192 4829951.797 5004099.483 4951761.076 4884476.154 4742752.738 5316178.323 4906929.078 5021809.618 5200464.431 5215455.913 5008716.892 4953416.622 4876008.715 5002599.843 4906407.207 4872885.695 4809765.894 4740575.65 4836650.126 4872136.039 4808195.357 4892730.741 5010875.272 4831450.781 4991936.936 5297409.348 597732606.3 571791977.8 144313346.3 163491448.9 609922258.5 602194030.9 4100663.63 3315554.035 3570815.839 3357165.854 3536527.496 3557776.22 3817633.647 3584944.754 3732478.372 3873740.2 3891157.583 3507984.392 3661817.476 3668254.613 3566341.565 3598184.491 3538052.511 3398631.487 3267806.322 3454428.637 2995338.253 3336925.882 3287924.236 3138379.855 3132593.103 3228827.974 3299583.252 3405575.306 3444945.02 3460573.757 3557584.263 3272020.159 3210515.027 3320266.749 3324746.345 3291266.281 3244504.966 3337371.18 3208656.837 3158545.67 3320841.201 3372271.942 588199743.1 581703501.8 169368377.1 185990594.3 587579807.2 579032042.1 2658295.548 1156718.348 823519.5471 870353.3226 992506.9987 682824.073 715160.7935 906893.0965 1011652.464 936379.8823 587134.3244 497744.9808 493436.8511 601094.168 593609.0448 493497.0438 478390.7548 564583.2727 635375.8445 0 0 656648.2356 651731.9156 595790.2486 506754.7547 504546.412 557853.5161 439862.1851 457653.1397 530162.4222 601185.6749 289112.4365 456147.9733 437529.2817 709877.4022 672340.099 808161.7012 501276.8679 654493.1269 574029802.1 567648349.2 186132064.3 17055207.76 C04112;C04171;C04558;C04559;C04634;C06210;C06321;C06760;C18311;C20710 3-Methyl-ciscis-hexadienedioate;3-Methyl-ciscis-muconate;(2S3S)-23-Dihydro-23-dihydroxybenzoate;(2S3S)-23-Dihydroxy-23-dihydroxybenzoate;3-Methylmuconolactone;4-Carboxymethyl-3-methylbut-2-en-14-olide;4-Methylmuconolactone;4-Carboxymethyl-4-methylbut-2-en-14-olide;16-Dihydroxycyclohexa-24-diene-1-carboxylate;12-Dihydroxycyclohexa-35-diene-1-carboxylate;2-Hydroxy-6-keto-24-heptadienoate;2-Hydroxy-6-oxo-hept-24-dienoate;(1R6S)-16-Dihydroxycyclohexa-24-diene-1-carboxylate;cis-12-Dihydroxycyclohexa-35-diene-1-carboxylate;cis-16-Dihydroxy-24-cyclohexadiene-1-carboxylic acid;2-Hydroxy-5-methyl-ciscis-muconic semialdehyde;(2E4Z)-2-Hydroxy-5-methyl-6-oxohexa-24-dienoate;4-Methyl-3-oxoadipate-enol-lactone;(4R5R)-45-Dihydroxycyclohexa-1(6)2-diene-1-carboxylate;(3R4R)-34-Dihydroxycyclohexa-15-diene-1-carboxylate;DCDC M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 121.0285 11.5 4;4;4;4;4;4;4;4;4;4 121.0396_101.1 579754.4338 755332.9915 869283.1871 641757.3058 433925.6301 303640.8625 326524.8895 985629.4967 637742.0635 785352.6003 659406.2664 1131998.875 815519.8219 776031.0799 736888.3054 350607.4059 752318.1722 391946.498 628279.5613 518295.3076 616063.1569 330010.8014 410943.8673 496416.3164 794191.2076 380205.2225 803571.2542 705695.2899 335827.0934 871685.6438 801978.3617 530737.1674 550477.5021 668612.1759 708055.6538 642251.7511 805770.7432 702538.9121 672432.8115 460870.4519 758963.6332 654592.4155 593675.0168 497933.961 499096.7004 879446.562 802125.3979 806805.7629 1147561.362 575597.3409 1048676.59 821973.0959 889330.5456 605548.5796 667892.8727 885239.569 812649.5916 799155.298 591958.9667 470904.8276 1111600.552 983551.6184 615041.743 811613.8494 435874.3018 766840.232 778209.6806 597928.5087 681685.8943 400986.983 811256.288 814823.2364 801779.5432 819476.0952 699537.0551 554623.447 738058.8211 685446.6738 663620.8351 658121.0485 747071.2835 731952.9132 634873.6297 344213.6239 738466.5505 613734.1812 767573.5977 626991.3167 670580.512 332153.6805 779254.0882 638269.0946 569759.148 301104.6737 789248.0201 598862.0905 1035134.637 1064902.977 1181244.508 581109.3928 647294.3697 0 547474.4128 689657.4125 654623.6492 780385.7852 720205.6323 723707.4105 518290.2223 488036.5232 644619.5835 632507.9567 769721.1407 820676.5282 773467.4649 487807.1979 647523.6951 733059.0151 841166.1415 700467.1611 386394.6473 752556.238 572479.5036 683011.2892 619917.8923 786302.0754 422165.854 690209.1632 1081085.129 522275.5117 627414.5996 540458.1726 619101.0475 882676.5708 656554.1427 461124.7848 649355.2539 748277.6962 555888.4217 619896.0759 452302.861 627798.1615 737727.7144 824861.7163 886220.7132 703815.8532 643507.5558 715056.9688 627720.9176 619994.0621 554787.0145 680616.0013 633354.0363 607616.3755 700769.2644 628590.0303 1092950.445 1236386.512 687109.8587 559146.2805 592077.149 1381124.853 215544.3094 453336.0665 213467.828 734955.4614 623832.1143 403083.0852 631555.4172 606030.1498 545000.6793 466454.4654 625362.5138 864613.1114 742487.6864 649469.6686 573766.1509 822589.4216 564643.1325 525977.897 536778.7468 647673.9676 443732.4352 563426.6286 914893.2445 679753.9938 461798.5592 553818.176 571817.3085 393500.5157 891389.901 C05817 (1R6R)-6-Hydroxy-2-succinylcyclohexa-24-diene-1-carboxylate;(1R6R)-2-Succinyl-6-hydroxy-24-cyclohexadiene-1-carboxylate;SHCHC M+2H Multiple NA 121.0396 101.1 4 121.0396_21.3 553156.7181 227110.3773 243508.1887 320350.1754 1278589.229 1259660.017 1595332.093 9597203.024 3237214.652 9203485.023 1839035.711 1722996.944 4040424.96 803118.6121 17551913.83 2528846.145 359604.0204 3293545.993 1417964.653 2608593.105 1975440.694 311658.2604 3693202.224 2993038.373 1202438.428 1368513.324 4021512.78 901751.2105 1758727.619 192841.2564 1525712.504 1655696.423 4830859.715 238192.5799 246199.5017 241404.9921 2492451.931 2617444.932 1701681.426 3598979.503 731465.7194 2693840.8 4844492.561 3578573.255 2250642.937 1860279.346 504466.4676 344869.9218 361322.5857 0 0 0 2318306.595 2502664.508 963461.4201 6005026.598 3691155.252 0 0 1071818.524 980521.2654 3716189.091 9066522.85 12137200.68 3950059.573 1625434.235 2894345.304 7273125.417 0 1519403.846 11175117.19 0 1380104.965 1531143.238 589737.4177 1868299.537 683443.9782 2331552.71 1972531.336 0 4558475.692 3164995.586 2689200.155 3478762.255 1615919.499 5176541.688 3027186.065 0 1565610.634 0 1632197.829 5142567.931 1995605.637 2306611.78 85767.53927 214569.805 0 1228157.748 1603453.042 1923276.623 524569.0459 1007502.039 7304523.088 801565.9655 776901.1558 619583.8599 724177.9278 1186877.206 1193801.303 1927594.948 10713313.11 1496454.245 3202531.673 14577417.52 680981.0685 2389353.178 3103857.657 1680643.148 3015388.187 2419000.491 917859.3692 838534.4043 880118.6483 666595.4664 812642.7314 1286833.693 2582261.948 1305434.96 8466764.948 629870.4559 716634.7611 3106213.39 1985204.63 774456.7622 1579834.663 754768.2337 3340009.95 8970346.962 579034.3806 2579284.424 866168.184 991638.7572 1770123.274 810411.046 2051943.262 3805245.777 1321263.748 1409837.499 2020931.319 2321862.458 2911803.997 1383513.061 1274025.191 1973831.098 1597293.337 1365369.215 1249417.036 1260698.286 3325965.688 1194390.094 1361301.216 1334667.675 1347219.795 17134288.49 1271228.061 7745939.581 2729879.077 2286902.389 1603277.016 1004074.292 1901207.068 845178.0614 1912822.251 2319783.866 2212326.448 696120.938 842626.6939 2623402.175 818142.6867 855935.8633 844997.1601 2211988.461 819769.7853 6337511.234 7262246.411 2022175.332 1886211.006 935838.512 889641.2778 1224774.423 886703.7847 C05817 (1R6R)-6-Hydroxy-2-succinylcyclohexa-24-diene-1-carboxylate;(1R6R)-2-Succinyl-6-hydroxy-24-cyclohexadiene-1-carboxylate;SHCHC M+2H Multiple NA 121.0396 21.3 4 121.044_91.5 0 0 0 0 0 0 0 583953.1468 540938.6565 737438.9315 666037.5828 1002235.969 784878.7181 659281.7132 512998.6723 461873.9835 731959.8086 0 0 0 0 593873.0825 649704.4328 520602.7753 0 0 0 450574.3753 446313.5535 0 503631.3813 0 674643.0152 373514.947 0 743940.0725 637241.0896 308145.6246 0 374832.295 1231275.309 629072.7043 504828.2181 0 0 0 0 0 0 0 0 0 0 0 0 2155142.682 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2779462.205 0 0 0 0 0 0 1010536.204 0 0 3015219.498 0 0 0 1119954.705 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1206443.864 0 0 0 0 415045.2544 0 0 0 0 0 0 0 0 0 353519.9668 0 0 0 0 1078855.275 0 0 412345.5488 423660.5996 437119.9014 391686.7701 0 0 420039.0362 0 0 690363.1152 0 0 0 0 0 0 0 0 C14090;C14099;C14302;C18671 1-Naphthaldehyde;1-Formylnaphthalene;2-Naphthaldehyde;2-Naphthalenecarboxaldehyde;Dinoseb;24-Dinitro-6-(1-methylpropyl)phenol;Dinoterb M+H-2H2O;M+H-2H2O;M+2H;M+2H Multiple NA;NA;InChIKey=OWZPCEFYPSAJFR-UHFFFAOYNA-N;NA 121.044 91.5 4;4;4;4 121.0626_69.8 803002.9523 1134019.101 818761.0595 721868.4583 0 68385.77826 0 0 0 0 0 0 190574.4785 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 777373.6199 642336.2795 1017933.414 639057.105 540673.1301 522018.7652 0 720226.3073 0 0 0 0 0 0 4536667.002 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234496.7073 205249.7492 469169.0992 451644.458 557624.4462 638193.9851 554185.4348 517596.8609 0 0 0 0 295779.0153 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182834.9799 196052.1293 463419.6578 451475.7066 557625.7914 441102.9431 440740.1924 439145.9028 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112068.9724 0 0 0 0 0 0 0 0 0 1772406.16 0 0 0 0 0 0 93238.39984 82373.28951 467041.4352 466368.1698 541277.6498 580756.9016 - - - - - 121.0626 69.8 4 121.0648_261.5 1122873.244 1687608.611 950517.3938 1020991.713 1124920.096 1033782.673 1415388.472 920142.8146 995543.9111 861661.2179 944800.8388 643343.2607 1460821.324 988826.0757 1303541.662 798789.8126 1327107.335 1141402.406 983267.0283 1138055.93 1002326.193 858153.2527 1013325.099 589089.7349 849183.0339 747961.3926 1145704.628 1029766.105 793856.5654 1148168.017 649939.9173 1220196.012 1065628.567 886711.8914 851507.3283 915437.2443 924105.6358 771704.2306 829487.3695 528103.9418 980917.3535 731333.5181 192851.1575 697315.6117 674121.4376 426807.6524 754653.8477 464938.6716 537527.2749 625802.3997 1391017.542 985351.4412 975460.9515 1066806.418 893007.357 834431.3227 1157406.046 719192.5865 1045314.9 1499533.73 1203182.854 1081624.658 618170.849 952564.5142 872570.5106 977725.96 940013.782 997744.3655 1190134.063 951550.1874 1121165.552 809393.7669 766370.7436 507449.0982 1037044.977 1067624.735 833387.3623 436733.0965 1148768.023 902518.3221 814642.3101 990424.1463 1025699.227 996078.456 1013435.548 720123.7249 769423.0069 1217082.095 774842.5682 1186384.16 1046581.649 802372.3832 532026.6188 601949.4747 1008396.404 778857.5672 368041.2855 742754.4328 1028765.378 990119.7529 1146898.717 652785.7453 517618.4491 489290.3791 1027856.088 871638.6048 940564.6232 936415.8383 394127.1041 585746.7613 635464.1228 862541.3501 1047361.511 577686.9996 742821.304 1377407.348 991212.2465 970237.2399 1017624.793 1029305.888 520858.7353 399873.2801 898906.6277 1304706.469 762283.5967 382619.7159 590963.5072 896210.0164 783377.3095 1376487.374 1098621.658 662828.6935 655276.599 719583.3599 835642.1081 1125865.544 1271240.79 1372951.113 1173547.884 908523.0246 557800.5298 1213595.431 1712039.996 1097946.615 930859.5923 1145987.229 507048.7923 1610825.913 923466.2217 1348938.535 767396.6895 600974.4575 913464.9958 1523929.293 681067.7019 759510.7916 1068723.933 599855.1883 1139291.501 700666.3695 1142604.78 1049695.924 803518.9524 733648.7126 958905.8557 548570.2646 681582.1594 824843.8625 386220.0283 798255.9229 936377.3746 855390.0982 618363.5519 865036.3917 921575.6986 1136028.37 1080284.095 1039292.211 1058685.096 1012416.781 1056376.522 561430.8364 521374.4871 916193.7819 719205.4276 1096689.235 1055395.162 841271.0511 561676.8249 1276284.604 711649.3877 C00601;C02083;C05627;C06758;C07113;C07209;C07214;C20782 Phenylacetaldehyde;alpha-Tolualdehyde;Styrene oxide;Styrene-78-oxide;4-Hydroxystyrene;4-Vinylphenol;p-Tolualdehyde;p-Methylbenzaldehyde;4-Methylbenzaldehyde;4-Toluylaldehyde;p-Formyltoluene;Acetophenone;1-Phenylethanone;Phenyl methyl ketone;Acetylbenzene;Methyl phenyl ketone;3-Methylbenzaldehyde;m-Tolualdehyde;2-Methylbenzaldehyde;o-Toluic aldehyde;2-Formyltoluene;o-Tolualdehyde;(S)-2-Phenyloxirane;(S)-Styrene oxide M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=DTUQWGWMVIHBKE-UHFFFAOYSA-N;NA;InChIKey=FUGYGGDSWSUORM-UHFFFAOYSA-N;InChIKey=FXLOVSHXALFLKQ-UHFFFAOYSA-N;InChIKey=KWOLFJPFCHCOCG-UHFFFAOYSA-N;InChIKey=OVWYEQOVUDKZNU-UHFFFAOYSA-N;InChIKey=BTFQKIATRPGRBS-UHFFFAOYSA-N;NA 121.0648 261.5 3;3;3;3;3;3;3;3 121.0648_33.3 5005011.694 668568.4752 0 3464117.943 3063101.922 2487989.215 1358620.756 0 0 1978413.915 3128688.012 1489791.9 3028005.248 2397807.953 2243667.849 2469455.051 2885053.902 1738864.629 0 0 2735448.291 860967.6924 2014689.593 1131768.747 2374225.279 1586835.624 5659910.332 3227791.951 1539043.616 0 2329938.173 2903019.668 2714845.885 1780661.273 0 4174948.846 2425959.818 2992654.544 764668.064 1005172.232 0 2028790.903 2595483.427 1984143.596 2455176.101 1156004.754 5013226.27 4809144.216 7687466.356 7395255.506 4648791.893 4300998.399 1450836.278 833211.5098 935066.7655 1858363.397 984794.2644 2578104.528 752735.3585 2426622.703 1381252.571 585501.3249 1568812.668 933477.387 1686438.044 1098128.594 746007.5407 1309451.519 540629.801 1094133.102 715832.4286 520077.766 1297468.831 312493.7045 2965977.642 1331282.566 1099056.593 1300497.056 1166631.014 2202667.767 1683483.881 620953.0083 486650.1807 3420567.795 2500560.494 3422926.027 646651.4053 2466451.205 1095636.363 1110461.262 1954618.97 2574263.703 541053.8419 2810959.157 2155240.975 6415760.531 5893751.657 5941208.461 0 1503719.696 605233.3082 519659.5227 1077874.594 1543008.486 5338630.063 684936.2371 501854.9502 470718.4871 537321.7341 1929483.157 6183036.878 507797.1924 1271276.855 1374236.335 1187743.715 1643966.705 660970.3422 2481845.423 2180695.098 543414.1324 469966.8862 478685.3748 2334724.055 1565658.259 3331094.976 3718036.526 1671755.836 549282.9376 2893103.642 4979190.051 2233391.676 1486473.901 2175902.411 553945.5711 3119587.83 483624.5252 1588295.723 717665.7495 520659.7427 1657268.647 546008.2222 730826.1504 1665910.006 3559689.145 5899287.427 4156287.82 2909432.055 5148478.234 1322907.06 554857.1304 559615.3769 2135990.732 1554646.887 2051485.029 3469498.368 1254078.151 541427.2432 676002.7478 3149468.514 3267903.284 2828465.918 581911.2955 565083.504 633640.896 2179170.284 2349815.91 779002.3364 516081.2776 1302086.78 1861507.748 1748619.805 1012768.314 1048883.688 2149972.704 1150076.702 2535128.599 654514.6922 627875.6735 1559082.461 1562527.979 1231747.604 2572212.779 1738042.032 662085.7031 1310156.36 577550.0942 1485612.569 3243149.935 1225329.952 2603593.911 9474096.572 C00601;C02083;C05627;C06758;C07113;C07209;C07214;C20782 Phenylacetaldehyde;alpha-Tolualdehyde;Styrene oxide;Styrene-78-oxide;4-Hydroxystyrene;4-Vinylphenol;p-Tolualdehyde;p-Methylbenzaldehyde;4-Methylbenzaldehyde;4-Toluylaldehyde;p-Formyltoluene;Acetophenone;1-Phenylethanone;Phenyl methyl ketone;Acetylbenzene;Methyl phenyl ketone;3-Methylbenzaldehyde;m-Tolualdehyde;2-Methylbenzaldehyde;o-Toluic aldehyde;2-Formyltoluene;o-Tolualdehyde;(S)-2-Phenyloxirane;(S)-Styrene oxide M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=DTUQWGWMVIHBKE-UHFFFAOYSA-N;NA;InChIKey=FUGYGGDSWSUORM-UHFFFAOYSA-N;InChIKey=FXLOVSHXALFLKQ-UHFFFAOYSA-N;InChIKey=KWOLFJPFCHCOCG-UHFFFAOYSA-N;InChIKey=OVWYEQOVUDKZNU-UHFFFAOYSA-N;InChIKey=BTFQKIATRPGRBS-UHFFFAOYSA-N;NA 121.0648 33.3 3;3;3;3;3;3;3;3 121.0683_289.1 0 486153.4681 0 0 1843284.712 2090622.736 1960762.885 3456626.019 8253456.478 9455257.853 10590669.86 12984517.88 6731816.611 6488882.382 3925758.427 6982197.322 9623339.799 3139188.764 3956441.823 1767098.323 3710205.831 7275679.279 2607252.542 5091246.773 1679588.474 1951482.232 4992224.441 5726369.152 9988160.327 3590363.359 4711436.988 3591897.44 11093321.5 6223099.472 2865776.209 10052546.11 10574092.77 7058785.445 2703248.492 4487595.975 6553698.945 13439267.83 8262619.693 6278260.905 1622826.216 1712377.601 660655.7782 565936.8704 678989.8506 0 0 0 679287.6312 536018.4904 6082451.576 5933206.127 7748698.203 5467616.069 5278249.531 12223460.81 1070810.423 6477415.298 2950229.521 6422642.259 5081843.092 4506324.538 983227.4797 12472579.02 3611025.938 10004001.04 4472975.02 6034532.932 433560.4843 588673.6435 9649478.284 2994686.952 5971541.887 4510362.127 3566348.774 9919115.735 7196393.57 3470781.925 8048824.843 8872787.625 6455890.784 14808495.04 10214778.42 10115413.15 4728552.111 12548738.82 7015330.817 6097778.781 1231605.364 969675.8842 0 0 0 0 0 0 52602.04306 0 4048629.101 7506328.054 12076531.89 2521994.492 7414273.451 3392050.333 5128045.162 6223884.683 6827584.858 1311146.237 8947162.25 6387627.454 9302979.663 2547628.8 10959878.44 6784853.751 8938002.227 16284372.16 0 0 5212107.196 3862433.382 6339043.409 7160814.807 3786240.103 7511490.455 12526289.41 9630208.403 12685547.7 11006322.09 6131894.281 2103373.407 9462292.987 6597485.228 7271808.15 7586749.007 2354127.991 3241721.627 468533.9709 457195.3373 0 0 0 0 0 0 244365.3726 96090.01071 6409536.614 1576177.23 1485859.98 1123398.768 4795959.954 10588999.18 2963400.999 11820520.38 5710758.603 5502474.402 6787720.184 5289891.327 4052103.683 4464055.589 5012064.102 9147814.274 6581431.153 295010.1908 159354.016 6604370.365 9380137.999 8200478.982 3953611.477 13147384.84 12661236.73 8445477.452 11172489.22 7187653.55 5523633.685 14306930.03 8890786.082 7914378.266 10099055 6314235.283 10758617.96 510758.2831 641403.4717 0 0 0 0 - - - - - 121.0683 289.1 4 121.0685_84.4 7344034.319 8523987.923 5920350.341 6318920.173 12512440.84 8862308.853 16042774.6 45493677.44 56210035.05 86990922.7 69257017.78 130074943.2 98553371.46 62217341.96 46511628.1 53937066.96 79449065.19 26264194.25 30971153.42 18285296.51 27784040.58 55380242.51 70223890.04 57518920.87 11214546.82 9852243.379 28903372.06 35668763.14 58581938.58 29189864.97 50406258.33 34018027.84 62995521.73 34983203.43 28208679.03 111397387.2 65879381.02 38058524.46 22346698.06 44699543.68 37532594.44 67189979.05 57892503.23 35521994.1 7851963.206 9583730.634 6505193.655 6470083.453 7727532.29 12730831.03 10396006.11 10675717.92 2694822.082 2392621.645 62426706.97 44311515.91 50678038.97 59999621.09 49153208.45 82164773 20010515.31 45879147.78 35356356.15 42626193.83 41310429.72 29485954.7 7577156.449 68368823.03 31506965.98 54160530.74 24160246.21 52836833.6 1481974.187 851132.2321 49055565.7 39010785.8 52675832.62 35223620.82 30240084.73 60423375.2 44819577.47 33872936.87 52215530.84 51823446.18 36636659.37 160768314.1 53027024.83 58044826.11 29133116.52 82437439.48 45125712.8 51378143.84 9779852.667 12016417.08 7516919.196 7566046.229 9543276.541 8151184.317 7927756.818 7498975.004 2606243.162 2650706.04 30069496.24 41605407.7 86194191.28 24053390.82 50271647.84 24058873.3 33890704.21 51190208.73 68386372.47 14293184.26 71188989.1 58235124.63 45127780.64 18709925.19 66167207.71 37359271.61 50438771.9 96705992.58 3082412.304 2046212.839 35753212.9 35404235.68 39649747.51 41851956.52 30724025.65 57210503.56 126367240.6 81107012.1 102711933.4 72095252.16 41955873.1 21770596.36 65917000.3 35390480.82 42037425.87 44438744.03 29735159.87 18378614.06 11860542.91 8574635.5 6930750.166 6964753.812 7199121.606 7518979.998 7596652.356 7739110.752 3157185.594 3621425.376 49150714.61 11942041.29 20804042.01 12060584.91 34434818.48 88683780.62 20161191.68 70642453.94 43147324.66 36446497.42 46645868.57 38596067.39 39046482.41 45156994.71 48747679.66 71144346.81 40929629.95 2858823.938 3082326.043 50649756.7 72321282.14 56545229.7 32419526.41 84200003.09 101684526.7 107320780.6 73077722.02 40981669.57 62099680.09 90838839.53 50902351.86 50375341.74 52766658.14 32471173.94 69785624.73 9459625.243 10469583.66 7919487.335 7354689.973 8343308.217 11042346.63 - - - - - 121.0685 84.4 4 121.072_40 144178072 79220236.45 29957673.09 21151920.24 65468414.91 59723613.54 21206409.58 48219044.29 282095745.1 81549815.72 84593092.88 45085615.32 166560497.2 56033811.86 126662949.1 82483318.94 86494623.68 124118860.9 125916344 13689205.6 213199090.8 47595142.55 8049844.51 42988263.48 60155730.95 59861166.37 325920390.8 173840400.1 44005722.29 34194112.47 97456608.25 88817765.91 160450540.6 252352057.7 99867819.85 283717667.5 9431360.076 32972738.44 64624767.48 50097870.8 18101977.46 123147144.1 106042871.4 147342551.7 62760143.94 61838125.5 17121815.29 15621930.92 34556687.69 61718846.9 44228779.38 43910595.31 71221605.62 69865660 67465511.3 80996397.71 86061438.78 57010184.5 68462072.15 167249080.7 57939594.94 64188181.7 31533963.45 136219359.6 59298771.45 40953864.73 134541846.4 57327174.6 511039135.1 78573401.84 60589569.81 47159531.39 71398425.79 70545749.12 74680889.01 247137107.1 75254304.03 94989146.61 63306224.01 120979584.4 111198836.9 59860802.34 84719825.35 95224420.72 98177745.99 278911730.4 98108036.9 110857863.1 40994118.37 58476213.22 62148437.93 81404335.53 76010557.26 73431737.57 40991394.48 43145551.94 53039420.88 33406107.34 23123828.33 21628862.43 45197915.29 45099145.05 84008256.32 283902697.1 182125214 22056331.74 97032064.05 59111205.59 26007117.14 335627227.4 151232142 56660409.26 68843108.4 53325934.39 107911808.1 131704790.5 78029714.61 57134256.29 63307660.1 79092469.07 42492604.54 44099362.74 81117221.44 73631372.21 174440984.2 215688857.2 35882490.84 206378138.4 214414522.9 218542275.6 90368803.53 153506886 268903671 74385362.6 188316032.6 43330636.72 59206171.94 79936378.02 54935452.29 47839925 46408194.3 48505545.26 20924823.51 22100683.32 27119134.04 43917923.02 25549271.97 26385230.14 55942408.37 55449669.24 81563067.02 20017204.51 207710054.9 66477002.29 185165520.4 48251419.67 81022991.9 11616367.67 148610963.3 169023259.1 44283815.81 149907518.6 38176115.91 73019435.17 9262492.615 157399154 83615953.82 60336999.17 53582409.85 81571112.96 127137726.3 43029370.1 82171672.53 157610276.9 83050464.89 102072435.5 174556046.7 99534640.44 187732932.7 40657265.17 100550976.7 80384639.14 121355775.6 457670934.2 138413343.3 71288674.01 70255384.75 27195356.96 26763366.72 34735927.19 41498817.92 C00086;C06555;C14595;C19568;C20306 Urea;Carbamide;Biuret;Methylnitrosourea;N-Methyl-N-nitrosourea;NMH;N-Nitrosomethanamine;Methyldiazohydroxide 2M+H;M+NH4;M+NH4;2M+H;2M+H Multiple InChIKey=XSQUKJJJFZCRTK-UHFFFAOYSA-N;NA;NA;NA;NA 121.072 40 4;4;4;4;4 121.0778_45.9 2840096.403 7333439.59 4831747.664 5028448.894 468530.2235 394877.7453 319779.7749 427312.393 400544.413 3889576.169 2728709.646 3054661.212 6525648.829 3972912.938 2003323.1 5215781.305 5374888.579 432860.8854 801708.5739 1734810.155 3259672.923 803966.5849 2210561.377 1776895.788 531192.227 577835.8097 2677055.024 2416316.967 3438784.456 2535297.038 1939356.265 5659015.546 3820081.299 2547146.693 1906455.51 6158006.901 5525799.32 3402795.25 790317.0808 976376.1064 0 2381011.115 1805206.81 969490.4915 370917.4014 158831.7388 4397088.659 4699875.493 7793417.871 6603998.422 4484941.672 4882724.68 1220192.137 1214640.587 2452303.453 2130371.938 2892990.265 3930338.54 1409986.737 6472789.742 1417685.28 1564246.403 1013542.337 791431.9199 1315718.562 951035.3739 1445634.652 2842193.549 1740726.693 2272672.729 1542196.455 1156761.061 903726.3198 1073392.688 2314999.262 1937154.581 1106765.518 1527586.119 1652696.886 3856371.675 2413835.807 1651704.434 1690847.566 11289200.57 2086663.527 8505136.063 1778152.779 2391615.184 1093351.275 2466261.999 1426040.764 5737434.312 1200256.901 1217478.519 4129292.544 3751229.454 5813382.99 4590439.215 3451377.662 3398475.993 856726.7315 830512.3383 2610363.073 930668.0317 6893628.719 1278983.721 1209448.825 882455.2245 1471649.369 1289535.779 12084285.05 1086497.599 1903749.396 2222477.545 2059681.289 3296521.107 1747173.268 2578174.074 3481108.399 1467519.066 751561.5732 801997.7146 3260915.367 3126226.85 5991555.695 7321738.309 1406384.34 1355140.787 6560106.8 5315294.283 1036463.498 2079715.213 3362786.091 1721443.564 4036829.316 1812449.196 2931814.08 2570612.801 1233164.994 1069018.511 1094652.851 959518.0931 3049907.515 2788731.75 3706187.074 5279091.281 4224740.989 3934732.931 903375.7417 870890.9116 1109622.119 1398428.084 1266954.59 1423972.91 1457193.985 1698742.149 2813390.724 1577835.737 2632363.187 6485192.131 1056777.384 2028984.445 1176022.312 6104255.382 0 2130159.613 2549027.188 899962.4013 925968.7701 3349752.087 2526133.636 2264759.194 1808508.764 2243113.996 2546699.388 7562928.359 1541842.891 2015838.53 1966581.963 3730245.224 2243865.304 6988512.446 1864129.214 1080692.284 1710405.89 1125302.398 1016385.353 3846402.797 3999054.924 5818333.076 4858619.601 C11716 Mirasan M+2H Unique NA 121.0778 45.9 4 121.0841_45.9 93393832.01 212110417.7 135309357.2 136982343.1 25693840.58 23191059.68 17702356.6 18670409.79 24874836.77 88670231.82 72371546.92 89194011.63 155950382 106404015.7 55853395.04 130817357.6 135736498.3 21052345.45 34087811.95 46899083.71 84621015.07 29549095.72 59704335.43 48975389.98 20496388.86 21477058.31 72129570.15 70253091.53 91377250.68 30414852.96 51439900.52 140319871.4 97729275.87 67631436.94 63326521.71 168240299.2 140782245.6 85881865.34 26318147.02 32130567.82 7808435.562 66359425.51 53304999.97 30516247.67 17041013.94 17987011.07 127023858.7 125416530.8 220307986.4 178032032.3 131928524.4 131110344.1 34609337.56 34002390.67 65510097.31 58248152.35 75064379.21 104443656.8 43177754.84 165102470 42378137.39 48325215.64 34319095.32 31257142.91 38357864.2 30220251.28 42145261.42 81166484.86 55772413.79 62376145.42 46281832.43 35381705.47 31282052.68 30924271.36 65766359.34 51894233.42 36316879.62 48931059.16 50850119.3 105241874 64664117.75 48148032.25 50162900.6 280496841.3 58165423.38 220871401.9 54204834.29 68613629.85 35230935.28 67776780.26 39834863.74 145520679 37468887.54 36530001.22 109772140.9 109836175.7 154187702.5 121328245.5 97813226.15 97966815.65 25065548.76 25013461.77 77253539.62 31606429.37 179604555.9 37517413.11 38413949.61 29935500.36 48823581.28 45070215.15 307260950.1 33489182.24 54003705.36 66136811.35 56375093.84 86473735.12 49456140.21 74160638.88 89432955.7 42169005.36 24829201.19 25379014.11 93343090.49 84533413.9 151525713.4 178375663 41540568.96 38059758.34 170196116.5 137889784.3 33789509.06 57871190.17 97151081.72 51920767.9 105688278.9 48775915.61 79853636.98 70253647.69 40171283.27 34077657.17 29766721.05 29914913.23 88115643.3 88414998.83 124499739.1 161003907.7 125806338 128774998.3 22104831.76 22798601.4 32520842.06 43246709.51 37289653.83 44362926.84 43967639.43 49684084.47 28135998.05 55449010.72 80480515.49 192880239.6 33921219.17 60257426.32 38930733.29 31739471.34 49987083.59 60838150.13 78984469.79 23763306.07 23300390.23 96298797.01 79766699.91 61746035.04 55176867.45 53255805.67 72920677.27 225289736.5 44550323.2 54602826.85 38478573.72 112475884 64354472.31 203496249.9 52431597.81 30908636.78 46935574.57 28942961.32 29535066.2 123539116.5 124465356.8 171367570.1 160743609.4 C08445 Dehydrofalcarinone M+2H Unique InChIKey=UQEBOJRXTNLPKZ-ZHACJKMWSA-N 121.0841 45.9 4 121.0926_90.8 0 0 0 0 3476263.191 0 0 0 730687.2911 1222529.519 1000568.97 1399245.969 1128333.602 773375.3531 785817.0323 760892.3086 1047482.853 1534652.859 0 0 526210.5192 844482.826 955348.3115 802887.1554 0 0 0 611286.7441 745298.5857 0 723112.2516 0 838665.4715 2767353.596 5370344.674 1178613.25 1069771.222 600074.6515 0 592890.1704 557959.845 927462.5144 811947.5575 710309.3146 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 790242.2152 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2521695.536 0 0 0 0 0 763205.2536 0 0 0 0 0 0 0 0 0 0 0 0 0 0 48094.5028 0 0 0 0 0 70390.68859 0 490870.3738 2246036.25 0 0 106956.2275 0 2104289.474 128019.8028 0 0 0 0 0 0 0 0 184260.8009 5839348.53 145811.0907 85856.8249 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309492.5475 0 0 0 0 381480.442 0 0 0 4581428.903 0 0 0 0 0 246410.1557 0 0 0 0 1021654.042 0 0 341467.9024 448909.3175 467175.4557 455533.0968 0 0 377728.4507 0 0 0 0 0 0 0 0 0 0 0 - - - - - 121.0926 90.8 4 121.1012_105.5 964308.7587 611707.6527 706382.1975 898421.6698 237223.0492 236269.1837 908419.3881 619522.2575 589134.5905 944676.5278 570280.0246 930320.6165 994145.3835 596604.2744 1054018.936 1029128.117 603938.4833 348882.384 1001017.482 661283.4477 593692.2557 511150.0601 880699.6633 755053.4409 240527.6404 593955.4483 606426.6233 789058.4828 1080313.542 1076013.252 652336.5605 456287.9719 534503.8348 712234.2164 558655.2216 832049.7523 1272008.648 875341.6154 815243.6561 828152.285 1088414.057 831759.1322 802323.1144 889467.5794 558539.4169 1043773.263 1133318.045 1212609.673 901929.0579 516249.3393 595693.3579 1036449.791 1270464.439 1337108.057 1390629.672 1024332.246 1201282.565 1193743.708 1124894.959 801974.5962 1369840.035 892790.6109 971453.8362 1692173.448 708960.2284 666786.8875 651523.8029 508275.0139 606119.1844 557328.7563 824027.2611 793180.5056 844136.415 778392.5391 711872.2754 492217.2416 716461.1302 803545.6715 674569.7424 568529.615 502710.8453 494137.7083 665798.0183 396652.0791 368039.5988 541165.5905 306634.1409 573162.5249 388314.129 604674.5135 723638.3959 500793.7674 769013.5313 519847.9693 966589.806 844035.0881 743014.5394 1345540.336 1339728.312 881182.282 797314.9607 807215.8478 634089.581 262921.6861 1047844.667 553088.6203 747304.1349 755320.3899 905297.4511 971811.3478 711938.9783 737691.7948 1219645.003 776957.5903 447966.2801 760343.6868 489962.284 923111.4042 759071.9782 953448.9644 704713.8388 764987.6686 819140.3854 560088.7505 586988.1112 756418.206 463123.117 707560.1348 1372375.442 361803.9594 413545.5893 808278.3121 943406.6701 653875.5902 1173428.283 0 467185.2276 744110.5315 891976.0404 953707.4145 602749.7502 592939.1534 1109050.064 1144275.008 971940.334 818352.2904 660873.5589 626036.5861 678670.1297 674254.8441 701514.1978 666226.9652 669403.9569 796874.9342 840890.4496 779881.0557 850576.2912 1775369.901 776014.1756 877645.7264 806239.89 629933.4197 265550.3144 465044.363 127847.0021 852737.0916 665688.1194 681190.0545 705857.1487 828099.3137 881880.6532 1194332.849 426735.6424 906071.6766 400332.8337 1445236.806 630705.8398 874685.7388 761161.341 751768.9808 714504.4931 623023.7017 751818.691 766826.0734 794854.0233 664437.398 674625.44 617488.3433 907467.0674 1070295.381 848539.4475 C14396;C14508;C14518;C14522;C14533;C14572 Cumene;Isopropylbenzene;Mesitylene;135-Trimethylbenzene;123-Trimethylbenzene;Hemimellitene;3-Ethyltoluene;1-Methyl-3-ethylbenzene;124-Trimethylbenzene;Pseudocumene;2-Ethyltoluene;o-Methylethylbenzene;1-Ethyl-2-methylbenzene M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=RWGFKTVRMDUZSP-UHFFFAOYSA-N;InChIKey=AUHZEENZYGFFBQ-UHFFFAOYSA-N;InChIKey=FYGHSUNMUKGBRK-UHFFFAOYSA-N;InChIKey=ZLCSFXXPPANWQY-UHFFFAOYSA-N;InChIKey=GWHJZXXIDMPWGX-UHFFFAOYSA-N;InChIKey=HYFLWBNQFMXCPA-UHFFFAOYSA-N 121.1012 105.5 3;3;3;3;3;3 121.1012_14 2201445.604 5381513.559 787323.2503 2148943.562 1151332.38 702500.5919 667402.8089 289920.1944 498290.9888 699627.2799 593692.6849 515564.0147 527110.585 639563.7304 529657.8866 579235.5047 574308.0509 567991.7374 572563.0663 498811.224 362626.455 460021.5113 287286.279 402283.687 901989.3986 653510.0688 560260.0414 407522.2321 418836.3128 241199.4587 511322.5641 269041.0237 499843.9587 473833.5776 435088.8985 385506.5836 399932.5441 587981.4246 377226.4719 468948.6708 473455.6266 562772.2555 1061792.793 451938.9398 609841.5275 599666.6874 316303.6916 2114198.036 5023859.975 5883948.741 0 2047154.658 827564.1781 810547.0354 1323932.672 831212.5186 1054742.204 678152.2814 563897.8737 606186.8523 626231.0407 691770.0888 669261.6747 1737326.394 791320.5197 631301.7808 660718.9931 796463.3787 598320.5292 663444.4062 321729.3439 585550.6065 436101.6758 524735.348 500792.8393 552299.3962 558611.2641 520007.1728 314179.5157 606518.6968 498811.0307 511705.2124 406184.9913 458479.9835 438175.5822 466966.1395 357604.611 0 508187.9529 530001.4914 386762.585 454021.2797 734104.629 403961.9741 1362632.029 0 5029549.983 5801122.023 1184613.798 82998.11058 542961.5032 838976.5135 726321.634 537430.9385 1314032.052 651348.7899 542369.14 619241.5048 595664.3427 549372.0979 603529.8405 565525.6183 570717.8871 635098.6135 650317.7924 531908.6585 585114.5695 492101.5717 461638.3593 461439.5241 643122.9032 708426.9246 525919.6681 514773.8495 628246.623 563393.6629 454384.556 573920.8831 537508.2633 581339.4619 457469.7237 594347.5196 540760.5078 527844.5035 690991.5615 516745.6321 497790.0079 337848.2473 498987.6219 588581.7586 789191.0746 1027466.317 294664.6439 480353.7242 5847565.235 3598065.624 1731811.227 639549.146 580802.0272 449304.5554 450876.7962 444683.5782 297486.5071 460139.703 291921.8672 441007.3248 440129.9677 402354.5474 405939.5642 442286.2292 463098.9266 449805.296 3424188.198 1390124.674 3611059.951 353875.2646 429767.9776 482069.3863 542385.2981 455574.1575 451605.8937 455493.795 438830.1107 321625.4964 409387.726 429371.2042 447182.2424 341054.1285 344354.5612 390304.414 355587.8083 852075.3706 401641.6284 461186.007 402478.9369 503804.5286 464999.1155 291379.7518 1124855.71 3914968.166 2717192.227 C14396;C14508;C14518;C14522;C14533;C14572 Cumene;Isopropylbenzene;Mesitylene;135-Trimethylbenzene;123-Trimethylbenzene;Hemimellitene;3-Ethyltoluene;1-Methyl-3-ethylbenzene;124-Trimethylbenzene;Pseudocumene;2-Ethyltoluene;o-Methylethylbenzene;1-Ethyl-2-methylbenzene M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=RWGFKTVRMDUZSP-UHFFFAOYSA-N;InChIKey=AUHZEENZYGFFBQ-UHFFFAOYSA-N;InChIKey=FYGHSUNMUKGBRK-UHFFFAOYSA-N;InChIKey=ZLCSFXXPPANWQY-UHFFFAOYSA-N;InChIKey=GWHJZXXIDMPWGX-UHFFFAOYSA-N;InChIKey=HYFLWBNQFMXCPA-UHFFFAOYSA-N 121.1012 14 3;3;3;3;3;3 121.5146_79 1672010.143 544785.8852 70879.04872 315373.631 995746.6214 1732335.277 201184.9306 398077.6452 1888190.062 1526099.284 1429263.878 3473160.101 3826421.894 927908.0059 490926.4968 1624269.692 1835973.138 296502.5275 1854075.413 876044.854 1822364.745 1333617.928 1745538.712 1288925.628 861092.405 719031.2561 2287733.692 973770.2611 1901482.985 1731639.571 1460311.572 1077195.023 1232377.78 1612252.577 576955.4828 1628204.363 2237826.385 2397266.944 899826.985 1380925.217 2310867.124 1522497.492 756422.4764 4880205.678 398491.6563 1401342.334 0 0 0 0 658086.0548 0 557724.3631 0 982073.5517 805026.6159 1582427.886 969119.0459 743375.2552 7335505.616 0 1035812.318 1622075.392 1356357.485 1043141.902 0 1519226.449 1991240.977 905657.6288 1246842.141 0 0 0 0 889601.2589 907531.0458 3052707.467 0 0 0 786224.8821 0 774474.5379 1119836.331 0 2381818.064 704885.3628 509700.0328 0 821658.9907 735557.1564 0 628707.47 593089.3511 646538.2464 0 0 0 0 0 0 0 701529.8487 626852.1927 1672978.847 565775.5494 411419.2887 709867.389 1044357.06 0 5119610.488 0 0 0 0 522001.2471 2476304.944 1037503.478 783673.9705 0 0 0 1420712.666 2633826.851 2280997.742 654977.0884 0 486093.7937 1879249.812 0 688842.45 2666973.768 0 702194.3311 2603767.394 0 0 0 1232623.191 572034.1698 229025.3777 3172949.126 0 0 0 0 0 0 0 0 623486.3382 1327293.501 0 1150270.052 1068530.294 1240914.113 0 1339515.422 0 2044373.967 984300.6146 1419665.565 0 0 0 4171077.247 4964080.952 0 0 0 874466.1117 811864.4854 0 0 0 1801985.902 0 0 680340.64 732654.1749 1216857.329 0 0 3969278.234 0 0 0 0 0 0 931506.6233 - - - - - 121.5146 79 4 121.5209_192 17287366.07 11866983.04 10182313.72 9688988.372 4040819.308 4123651.444 417730.0416 255982.3267 903861.8291 1470462.239 1477489.698 616711.0115 725771.1223 1092057.988 380378.5522 625783.4421 163786.141 361515.1805 552277.634 379514.3625 1153908.942 2587563.428 1278251.058 760566.5926 4240148.737 4211499.627 266297.9729 417404.9949 470672.5842 772502.1391 162002.0914 745298.3748 942179.6136 641855.2366 1208150.761 1176332.348 932797.0945 1003834.681 519435.8255 1337092.697 677003.4586 1075398.794 763093.6059 527231.7423 3432494.042 4351894.027 10357346.98 9698084.735 9021539.214 5670704.695 16789997.96 16349216.65 1225539.578 1367003.335 1155297.883 2134918.542 1331709.702 1760560.701 1272318.645 986967.0057 1110152.106 1183821.541 3169048.121 1482335.642 1385866.352 1744181.704 1253295.649 1036850.702 1341992.136 1461235.275 995630.7299 1166016.518 849728.1291 787386.118 1112089.199 1577911.253 875647.5868 916587.0035 831347.0218 988869.0295 902226.2708 1337745.584 1111204.582 1202084.043 1274619.83 1348530.417 1226855.667 889377.8579 1202820.895 2130640.86 1029024.31 1644683.833 3555733.062 2982461.047 11276651.64 13441867.12 3807867.651 8274131.238 16613064.54 16989706.35 115666.4317 152607.8304 2073984.737 0 1190818.286 1018357.855 964790.6546 715751.9116 1806025.502 1281823.052 889093.7677 0 2118912.799 913025.8686 161923.7666 0 641650.8656 2142650.325 1945392.582 1651407.617 96252.69118 0 1690624.897 1094179.27 2123596.873 3317147.736 934390.2255 1851554.801 2882938.91 1005263.593 1912957.545 580590.8981 1671658.355 568324.229 4862239.557 1170066.192 1097332.037 1548868.433 3359513.242 2820826.615 4757632.038 3518739.965 9454177.285 7781626.386 4064887.903 3125400.781 5848598.967 5737396.678 410356.8241 401733.0543 1975586.946 481811.3631 774169.8784 620323.3916 2067897.166 1851641.475 1058431.793 1080772.461 489097.1967 1118334.318 3140480.597 3537495.08 3018063.547 2247793.524 1912555.188 2403699.859 1331487.462 440977.1969 323466.197 1966019.836 1335803.889 956309.7565 296885.4662 2127476.918 3801965.587 3793128.054 3098916.854 1327888.973 2180433.416 2873768.557 3275464.823 2076966.915 1445447.097 1589808.232 1689267.454 1546221.261 2306781.665 5234356.213 5837064.27 5702499.338 25948035.33 - - - - - 121.5209 192 4 121.5669_89 0 0 0 0 0 0 0 443800.4482 672288.5028 1733236.358 1441719.881 3308001.326 2649353.916 895270.977 884711.934 705256.9049 1647234.83 37607.65107 101407.1313 0 87141.06639 792973.3784 1366631.245 834960.8642 0 0 35125.52817 462534.6792 730896.1699 105928.3102 813831.5721 194386.9639 860790.6307 224366.8193 0 2094641.039 1447520.695 495655.2238 0 286986.2244 424511.5216 1222192.725 881634.1705 395707.8623 0 0 0 0 0 0 0 0 0 0 580411.5242 511437.9545 536201.0098 567235.506 571827.3422 786102.3077 590630.3675 490005.6198 499581.2573 646679.8964 507289.9033 449448.0429 0 712272.8903 504569.2336 580443.6967 462931.0513 582276.3053 0 0 579686.045 498662.0059 534891.2669 459305.129 465198.3579 608496.4587 514368.6055 459475.8155 532114.8478 581067.7464 490839.1595 971349.0193 640752.039 639436.4019 487521.7009 813492.7077 525179.5714 579280.3268 363095.0228 469370.9683 0 0 0 0 0 0 0 0 381872.4385 473395.7201 802936.6359 355617.1292 561087.7257 378677.2419 356568.0108 507236.8079 696545.1916 255065.7137 669782.6838 615813.6766 559439.7159 317657.7127 718220.6062 472948.3371 649658.4643 1053272.565 0 0 399942.2727 344170.7837 521688.7286 535252.9749 411509.4825 536382.6864 1177795.201 826756.4673 949238.9007 794391.9593 492269.3637 318765.8412 834654.2731 428835.9394 497691.9173 528043.3558 360422.103 3251425.067 165613.1589 0 0 0 0 0 0 0 0 0 439502.1283 0 0 0 216242.4059 1165197.245 1154286.699 1237258.633 434633.5611 220824.9309 577197.9912 338826.4105 367853.3219 474435.4407 1077766.933 807599.7321 261211.1236 0 0 342277.5266 809102.2516 518429.5943 106297.4295 1263930.746 1333911.15 1596944.041 821081.4684 364433.5748 450010.4604 1210872.561 536763.4158 365923.334 693983.5252 147538.559 1000339.062 172699.1146 0 0 0 0 0 - - - - - 121.5669 89 4 121.5701_90.6 0 0 0 0 1003595.552 944800.3087 1825629.974 5299159.076 5689426.041 10473496.66 7261392.249 14113591.35 12687061.15 7191632.219 6760144.538 6461529.659 9491445.611 2948471.373 3763433.001 1993554.205 3577605.654 7226880.258 8669415.483 7284217.869 901526.478 940513.7394 3520818.554 5614575.824 6061753.506 4110660.487 6808164.601 3770873.48 6783783.268 4685782.141 2929380.23 11045050.62 9728065.686 6078800.574 2851338.362 4599416.627 5004065.114 8182358.106 7626583.416 4739259.173 817001.6487 809304.6714 0 0 0 0 0 0 0 0 7697559.315 5121708.804 5678876.886 6733917.026 6254036.127 9976990.154 1922181.676 5752592.986 3245484.999 6066543.828 5593892.476 3144731.327 365120.8013 9866449.253 3300941.752 7353034.44 3164710.267 7500954.105 0 0 7017875.278 4410444.479 6429523.145 3324886.363 3787473.505 7885772.644 5148934.328 3647922.089 6164479.872 6600115.724 4832838.527 14807127.74 7019016.728 6856783.604 3765815.09 10643266.97 5115976.826 6433964.192 567610.7686 545547.3232 0 0 0 362484.7626 0 0 0 0 3422604.746 4750444.124 10035728.92 3236611.141 6731521.236 2997230.519 4200256.99 5739430.923 8393763.191 1392656.947 9127986.623 7707803.529 6864557.434 2109265.048 7480531.333 5111576.625 6883185.883 9610757.422 0 0 4505723.5 3994928.744 6001658.068 6271765.596 4471492.516 6515296.663 12726891.51 9774356.224 10214015.54 9102744.513 5363639.644 2479143.656 9917027.23 4959733.37 4998085.754 5916827.55 3316011.92 2446732.122 509253.3244 407283.4713 0 0 0 0 0 9238619.453 111824.5114 123812.7219 5163656.117 1553807.772 2456212.137 1613950.531 4306789.59 8655807.933 2587672.109 9494742.662 5807588.652 4556638.749 7064684.579 5448360.34 4863096.612 5386133.405 5381614.893 7412370.404 4817550.75 135652.4795 143184.9143 5348592.692 8641848.254 6253604.649 4104955.645 9186031.014 11191482.05 12011396.21 8754080.11 5246347.304 7089815.613 8974854.019 7240492.577 6362037.278 5853965.048 3919165.192 8157728.372 639389.665 641195.538 0 0 1282751.55 0 - - - - - 121.5701 90.6 4 121.5726_118.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1623560.869 0 1296484.312 0 2140392.642 0 0 0 0 0 0 0 0 869798.3806 0 0 0 0 829397.843 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258685.1933 1620996.668 0 0 0 0 419085.0365 0 1749122.089 1491710.989 0 213969.13 338653.5773 0 3320409.459 798713.9337 0 0 862751.9704 1197835.759 0 0 0 1101752.267 0 0 0 1822860.767 0 0 0 525836.7362 545776.1432 0 0 0 0 0 0 0 763179.6881 2428230.451 702543.6042 0 0 1064206.852 2443424.951 0 0 0 751400.8997 0 0 0 557752.9981 0 0 1725536.643 898592.0023 1479421.473 1009546.872 876681.4257 755743.3673 0 0 1776093.123 0 0 0 0 0 0 0 610967.7167 0 818178.3917 563439.8584 694181.0049 1232296.021 622329.3456 459288.0929 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 849324.1057 3015971.651 0 0 0 0 698672.0242 0 928418.063 405246.8948 738728.0752 0 0 0 0 0 0 - - - - - 121.5726 118.1 4 121.9579_288.4 1543727.142 568377.8262 730131.1259 0 1544468.203 1899719.793 1469069.318 2728538.752 2273221.222 2844590.449 2810499.005 2017337.726 3047244.548 2596855.44 1908693.455 4752534.611 3555287.668 2975704.694 2927604.72 2633291.018 2694724.299 2808801.959 3382486.895 2966134.993 1785064.366 2808839.375 2475936.23 3860389.546 2956049.884 3320881.327 2637322.045 2900771.91 2875681.101 3022225.96 1692770.147 3155486.529 1838388.897 2194637.657 2369546.468 2615006.664 2813552.004 2996507.497 2626119.688 3183985.931 3955200.764 3105629.761 261923.4749 0 228648.7938 321207.9639 386080.0485 565445.6993 2310692.658 3120340.761 2120437.659 4425069.707 4071732.866 2575715.715 2815254.829 3297178.376 3176942.769 2951867.182 3062918.997 2026290.599 2813715.403 2354844.103 2877464.748 2759667.304 2905593.494 2387079.462 2274102.513 2195750.745 1076419.197 2494556.416 2659940.929 2848564.926 3259898.859 3940094.201 3158732.123 4396978.749 3244109.355 4235135.733 3178072.317 3077716.487 2785114.139 1594093.386 2294996.772 2862976.028 1719352.044 1897110.523 2789033.515 2023072.85 1065251.716 2730620.076 247241.9609 272518.2403 255712.0405 214454.5295 171742.6362 234889.9191 1283853.743 2363374.198 2541895.674 2759150.76 3106233.165 2103128.537 2557912.317 2336077.067 2693562.291 3766107.721 3411728.178 3498151.603 2952765.608 3726919.533 3093560.712 4349501.666 3277583.814 2988707.688 2870546.308 3041111.217 2388801.624 2030875.575 2709565.905 2332964.871 2081529.557 1441845.367 2848450.767 3144761.925 3262087.258 4469083.603 3005232.836 3593236.262 2277384.361 2508091.125 2258161.421 2448428.459 2517378.853 2531333.246 2317859.193 1711911.872 800511.8827 3773587.27 333815.6918 454415.0006 751671.146 504443.7344 709941.5845 617652.2058 2207434.596 2154322.657 2291003.693 2145192.232 1991068.844 2836076.539 2738068.755 3336527.088 4647858.339 3375775.685 3837344.513 2551254.771 3101484.264 2954119.837 2586448.779 2209275.771 1300803.864 2081564.249 2796404.21 3102312.775 2967051.685 3091229.968 3946752.634 3009207.043 3989515.519 3490264.648 2894257.162 3176330.219 1998822.232 2301617.714 1386643.946 2811034.559 3061632.789 1628564.089 2686560.915 3028361.483 1813886.253 2869186.576 2429304.921 566844.5062 592603.432 672243.8075 871612.7517 - - - - - 121.9579 288.4 4 121.9661_231.2 609311.7599 1071386.233 1846999.727 893175.7634 3287339.702 1756478.152 2978886.851 3835330.342 3222801.385 2790265.669 4248474.533 2558290.176 4283493.846 4085553.71 3081462.971 3759732.15 1687594.561 2853797.599 4510203.385 2056792.193 2674721.021 6560390.125 1414957.495 1284004.014 2748009.143 4194528.387 3586289.128 1717889.615 3416499.029 5623714.075 458497.0391 3022986.411 6017385.385 2697132.042 5084789.954 4216686.974 5330796.273 6356868.828 3721635.089 1879889.758 2148049.642 5478464.278 4527945.052 2337877.752 4311106.205 3692176.013 164067.6487 1138012.986 767190.9406 892541.9997 925134.5079 759643.3873 1607751.642 1307719.958 1909411.295 2204873.055 2445321.868 2491925.061 2560738.053 3249872.229 1027633.933 3720569.823 3292220.089 2622051.324 3277406.666 2707689.903 4214711.262 2116588.874 4992061.534 4005298.721 3337068.868 868287.8168 3389088.188 4161424.157 4789583.97 4264515.377 2291669.692 2071566.234 5883385.128 1908907.646 6460827.145 3271826.709 5062546.264 4110035.539 4661835.526 3517919.31 3161399.599 3424601.374 5042495.438 3568663.245 5775353.163 3662672.976 4950856.536 4720257.906 1503060.113 792618.8754 810842.3395 534784.3511 324816.3994 425889.9378 197258.8189 3720134.553 4972835.698 2956358.838 4862872.947 3258224.866 2470096.684 5085981.91 3831588.107 4365352.122 4478073.401 1492914.893 6055359.606 3537531.109 3984817.701 4471643.635 4747811.986 3369689.278 4361678.252 5167833.764 2609082.054 3590213.272 2774511.818 4361156.751 1859223.679 1679422.523 4253878.498 3381821.669 4916563.894 3304731.927 6280453.071 4139567.051 2383799.072 2900667.76 3749515.642 4751835.936 3593210.671 3078587.564 2928767.963 5406329.649 3735781.896 3619705.241 1506729.907 890669.6915 184860.9061 611089.6471 174765.6065 0 2577689.507 2242857.649 2349142.032 4814938.364 4667937.616 4131527.713 1869989.384 4965680.528 4946723.71 5946989.458 4699348.287 5576199.124 2690910.744 2725070.382 2854466.299 3696973.154 1843618.742 2918457.381 5588444.801 3437589.776 5308567.509 5126422.681 5924719.391 5057906.288 5701464.536 3529682.472 3545061.439 3759934.23 3391145.571 5699480.209 0 3940298.139 1605396.885 2940715.057 5898612.397 0 1274948.314 5352061.435 4213279.755 0 0 1353086.665 2208800.192 - - - - - 121.9661 231.2 4 121.9661_278.9 2148430.647 1742271.158 1582863.387 689177.5271 1689666.028 1204025.779 1798703.991 4038967.71 2440772.443 2203817.914 3595497.636 3249007.872 2163748.854 2298735.56 3683580.283 2324708.705 2019469.254 2686909.318 1448836.842 1806933.201 3320463.136 3132157.742 3722874.782 3386961.206 2179633.84 2556491.232 3650720.008 3347149.47 3779952.405 3121175.232 3234916.024 2269287.054 2681153.899 2326967.32 1604519.321 4501497.55 5627925.913 3227008.839 934886.8223 4333643.913 3090472.269 2748114.487 7052156.824 1614940.967 1444355.845 3222261.274 25023.89744 0 0 409994.019 583970.9332 480044.447 1365765.965 3103384.738 3005881.974 1406731.932 4385624.232 3691723.318 1342613.773 1436069.264 1604976.408 1562067.846 1389074.434 1958998.244 1500168.223 1680435.801 3156228.341 1728325.874 2802099.344 3259335.341 1815250.332 2527369.108 5363583.323 2608763.151 3677101.759 0 3759158.714 6025045.925 4509323.163 3883715.232 3909296.413 5919136.36 6021841.208 4495011.626 3267831.741 2110067.651 4035961.032 1765215.843 1395666.34 2768574.537 4093459.899 3048874.777 5089723.326 1404166.313 729433.4246 425506.8032 1083254.332 0 0 0 2143196.72 3106804.544 1264148.342 2741787.156 2162549.245 1360609.147 3891909.593 1640615.818 4010029.415 1881400.886 3260573.087 1874034.86 2833189.891 5289455.427 6196848.199 5595500 3390021.55 2896074.366 3740934.627 509229.2353 4653385.468 5295283.195 2418164.207 3235036.271 1908556.057 1986014.347 3140685.953 1958326.345 2799942.41 2266900.441 3396570.504 3505513.684 2960448.424 2008019.143 2367427.236 2760212.396 2567913.644 3143786.889 4121551.77 5633635.591 3182522.22 1148816.237 1666655.348 0 0 54134.98351 101456.8456 154840.0552 1517241.695 1371300.59 2768716.887 1849826.129 1200395.793 591975.3755 1669619.335 3539648.382 7079143.106 4058069.024 2473014.769 2962956.682 1353407.147 2383266.294 1834854.891 3759568.413 2789453.585 2532091.187 5616964.762 2823182.486 4305063.954 3441945.699 5273038.674 2555488.57 4052540.765 498539.8675 3118864.161 2092481.279 3616742.659 3859939.533 2650307.464 3695221.733 3871930.057 2242682.509 3108332.449 2317033.275 5056245.978 4122201.763 4592344.508 413010.6335 112571.8713 946234.7442 2320461.959 - - - - - 121.9661 278.9 4 121.9744_55.6 10830241.99 2569022.999 1352129.276 1315557.511 1609741.539 1689578.506 1632690.661 1762729.904 1960138.955 1852785.068 1894270.305 2204814.601 1320747.706 1533009.851 2274468.54 2332912.147 1716099.821 2286034.725 2092741.828 2147089.411 1586458.08 2604285.878 1588840.545 1770463.138 1597173.501 1759769.697 2365685.436 1284694.914 1833853.303 2955392.688 2578221.296 2047612.441 1599577.946 1781451.349 1628362.105 2935959.766 1658919.056 1692579.666 1727402.934 1585241.05 1671530.13 2282989.604 2643242.884 2117323.53 2085870.002 1613950.937 1149881.488 1125349.763 1118117.918 994232.3186 941774.9153 832742.1491 1289914.343 1388349.17 1425911.807 1815023.828 2176431.28 1852091.207 2150044.814 1732996.241 862553.2144 1614690.529 4636268.653 8305025.646 3962279.264 2367496.801 2620851.666 2395800.273 3170600.865 2016918.983 1725009.243 2393006.159 1666113.203 1883803.201 1874814.777 2140297.569 2137669.402 2115157.142 2657118.881 1654917.796 2279255.668 2423135.337 1894932.573 1960770.833 1918995.492 1640245.25 1687490.246 2933949.246 2532850.554 2349460.235 2568006.095 2739952.948 1729981.342 1767396.694 797482.6754 784369.9755 704391.1764 582541.0531 288453.8407 238089.363 2160716.697 2176764.986 4334440.597 2315891.712 1613060.147 2294363.463 1384116.389 1764699.118 1704988.504 919194.8332 1706454.782 2900789.399 4114831.269 1116856.223 4903155.953 3709494.478 3763538.994 2792704.466 2641551.914 4017431.439 1939965.369 1763819.936 2540285.03 1802005.813 1447649.279 2101799.22 2109277.534 2173140.556 1932276.918 1711019.855 2395736.878 2395074.858 2743414.089 3178513.702 2148594.875 2107690.675 3759720.816 1426890.753 2114838.857 2562729.923 1244908.301 1181158.836 240494.5283 185751.9943 84847.14417 482892.8963 58414.48664 0 1741026.308 1351602.209 2549023.163 2871034.051 1779110.311 2779828.253 1389100.746 2199773.37 2530800.436 4014678.244 2567244.379 1363982.361 3434451.121 2121657.839 1111565.64 1514413.91 3860378.087 1762535.199 1446834.502 1761899.118 1468922.061 4613943.215 2399325.147 3319901.468 2653757.383 2303669.051 2483004.495 3232148.031 2153883.404 1362749.483 3367021.29 1579608.393 2142440.752 2004924.208 2050466.672 2340684.107 2854958.285 3114664.248 2771884.045 0 139058.8537 0 1922495.114 - - - - - 121.9744 55.6 4 121.998_191.5 0 0 0 0 740649.9547 697665.2145 0 0 0 0 221479.231 0 0 0 0 0 0 0 0 0 317092.3115 419424.7677 0 0 713841.0793 774394.2453 0 0 0 0 0 0 0 132062.9698 246403.1483 0 0 0 0 342487.0836 0 272905.8142 0 0 346940.8166 775842.2009 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 425870.0156 419740.1384 0 0 0 0 0 0 0 0 568562.1697 0 0 0 0 0 1542929.687 0 0 0 0 0 0 0 0 0 385969.5638 0 0 0 400988.0364 0 0 336724.1365 0 0 341510.8154 0 987604.5508 0 687724.1139 0 493139.041 0 607289.7141 477840.131 400791.4342 365074.1512 543194.6956 403736.5652 0 0 0 0 0 0 0 0 454423.6727 0 0 0 439060.0898 314776.2039 0 0 0 335119.3028 919572.6891 1174193.583 765239.174 509722.2443 314058.9974 519874.5885 0 0 0 263888.5466 262169.5179 0 0 278371.8356 993393.3227 1125223.304 903516.4573 271657.5488 885286.5672 806268.548 940529.7269 333406.571 88010.50144 197352.6907 315587.2328 323786.307 499701.5034 0 0 0 0 C18675 Fluoroacetamide M+2Na-H Unique NA 121.998 191.5 4 122.015_167.4 1165858.708 1192882.857 2450868.752 2445083.634 1762772.516 766498.2323 642139.4567 1717258.263 1284275.383 1901118.275 1313086.959 444154.3895 1187965.659 1782278.624 1509891.949 1280928.563 1156415.725 1130844.461 889215.7171 1130734.337 603575.8001 447943.7909 1252316.795 1371744.885 814993.0601 1195187.115 1601398.214 1294263.007 1693809.386 1454851.981 911529.15 834826.203 725943.1689 1419989.154 1024620.251 1792669.757 1216722.173 1017961.372 1446486.738 1326138.863 1232422.055 813637.6466 1577557.508 1568728.409 1260332.617 682102.7433 2580600.238 818113.7927 1457021.365 1536056.136 939819.9014 1517706.312 741173.0562 1255640.938 1159400.826 798689.7147 0 2018272.639 1330065.594 1440255.031 1717285.669 1521051.849 1486787.092 899247.9079 1825054.343 1371984.212 1455145.277 1624169.067 1294295.429 1864867.746 1326031.438 1579835.068 704890.5489 880696.9143 750609.1859 1388734.435 1310573.005 1221697.784 932877.8704 1644394.679 939317.9868 1529823.244 1426749.759 1326982.788 916375.913 907461.5458 1462852.963 1572938.452 1524973.309 1008269.014 874671.2474 823892.7593 476924.7574 397937.1193 1449270.655 1650788.372 1881866.236 1878632.426 1734747.078 1330327.035 895890.2475 708843.7532 1900220.252 729954.618 768954.0253 654659.7662 1866997.461 1689592.812 1099596.435 1615772.012 1251212.244 1803895.563 1531849.743 1771707.721 1212515.36 1397598.81 1182826.968 912055.2879 1426086.66 1319574.874 745240.3929 1123738.909 1413844.17 1373972.928 920537.2813 1041787.115 921560.5553 1324110.61 2365478.393 1821499.626 1428435.378 1055271.545 1667176.317 1010972.13 1357531.547 869971.9054 547250.6694 781576.5278 515103.5183 1448569.674 864928.778 942349.4355 1233925.565 1873916.944 1238619.463 2153301.008 2450449.342 1973208.545 821638.5297 287558.7467 1348417.272 1594300.055 1828907.654 1432348.27 1029339.506 735737.0562 1002312.664 2231448.896 547908.4129 1198678.954 613975.1978 683379.4045 965272.7458 1032939.226 881965.9205 758876.3793 1584667.069 1172092.513 1272164.571 1289262.533 1586412.081 1876079.652 2057265.025 1368060.499 746164.6274 960426.7041 812844.6559 1714452.503 716225.3832 371665.8247 505404.3523 1197282.863 1328968.745 1303367.542 1399516.864 1453621.956 491360.4651 1236511.838 2216858.149 1953816.282 1124244.935 - - - - - 122.015 167.4 4 122.0225_188.7 37924541.27 14053780.84 19343405.56 17425202.21 250338436.8 241015428.4 30056483.45 55547472.34 88482931.77 127176267.7 128580950.3 81071152.35 79692676.85 108717368.5 33830090.91 78885480.75 45097592.33 33812285.47 72757097.71 62961532.05 114662220.1 187445191.2 114658561.1 82739905.8 256523392.8 259627241.8 58731939.88 64667099.82 58456357.39 45017647.69 47525500.11 78832230.84 97089306.28 71330322.63 102576739.2 103209032.8 92035493.65 95745605.71 60456725.27 97869433.43 69058628.05 99595885.36 80982139.06 70858741.72 187366629.6 256791532.9 18730214.79 17953185.59 11368546.13 30770128.68 171064977.4 171504955.4 64075390.71 64230795.01 76088489.69 18237715.42 35806879.48 33700656.14 63523273.58 70644856.66 25570348.03 76389139.63 224373194.9 115985820.9 146216102.6 39136012.53 35986724.66 121578864 51737757.25 65088795.62 59962607.02 97405649.27 60208133.14 57126065.55 87601485.76 137390183.5 57740270.89 13433321.22 25695104.32 35008517.29 16732204.04 27838899.75 78694031.82 96779831.24 103998997.1 84841172.27 88567447.49 65456587.24 93113970.49 204823745.7 81879214.02 130347516.7 315153208 254046722.7 105484159.5 133488609.2 29014957.57 1548189.643 21954771.35 19382487.6 37372956.37 36009938.77 136848436.9 28377633.54 80104803.37 84439007.19 66662282.71 75692168.1 131162808.9 75933515.83 67956741.78 27439194.66 136060472.9 72758247.67 10341085.66 21402804.2 43698498.71 144161316.1 136297197.5 117004065 30853716.02 27241963.46 123044843.3 77114287.39 116773786.8 187446194.9 85295829.58 117157462.1 164324836 74578264.84 130203202.4 59934080.1 119919351.4 53449347.28 257301453.7 88158484.87 83595043.41 129436146.6 198372210.9 183292281.3 240678651.5 186339858.9 0 0 0 13181995.75 9532767.305 9753909.65 24264370.39 24260345.69 129239908.7 17737577.25 29572827.61 35503121.29 131810662.8 121114990.6 74445569.89 76657773.47 31985731.14 71194106.99 194137195.7 221794096.9 190250568.4 148286276.2 132872953 143483007.4 88881612.47 24153446.76 19594254.44 124807962.7 90812235.26 64614748.5 25701678.72 124524304.1 218908684.6 222486561.2 179730854.3 85490947.33 202597864.3 169237555.1 180457572.3 115513868.7 90880000.19 98146689.05 98067272.63 95736163.7 131215345.7 8564792.818 7908958.311 24517486.1 30381826.93 C04111 3-(Phosphoacetylamido)-L-alanine M+2H Unique NA 122.0225 188.7 2 122.0318_23.2 0 13328850.35 41006751.86 38209824.48 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38928183.89 38071600.35 12912213.62 8368151.08 42805373.17 40217170.96 390363.7512 331994.0499 378472.4104 353474.6124 0 350817.5669 356715.685 341436.8563 392594.9504 378915.2513 402000.4994 0 0 0 0 910833.5396 537109.1395 336714.636 348726.5734 0 351897.7065 350724.9135 0 279695.0275 338439.7547 328348.3742 654892.078 608768.9707 391184.0691 0 322312.6649 1072942.403 881599.1757 0 331076.5031 570685.6321 297088.3808 0 340969.5038 346391.282 360366.7532 349809.0008 40017972.29 39652324.91 8961696.483 10478659.8 41731030.84 44961276.75 409906.5524 386044.0806 401272.7091 515235.1664 415941.177 406728.7468 417728.163 461419.582 650984.1846 454776.8884 447174.5512 419256.4431 409783.096 435545.1387 447431.4144 436805.5 387871.2359 0 348275.0697 398376.0893 570577.9253 397917.6421 409527.5227 418338.4432 405001.2779 384581.2139 404329.638 423714.5105 391407.6181 421239.4853 400887.9672 1046444.466 402650.8147 387367.0914 369287.9089 0 407594.0474 0 369638.7464 353837.7959 411413.0896 407740.7211 41281666.71 40487269.84 11676129.8 12166735.27 42801573.13 40959040.54 220365.773 168666.1484 164936.2077 157363.2448 139298.2044 180467.241 0 190200.6567 219065.8604 0 186501.1745 192188.1612 482965.6409 133771.2124 188833.1752 176246.9885 0 404432.0793 186551.9387 132751.0277 155215.7456 185760.7179 182530.8918 155540.6362 172776.9953 161653.3417 181152.3821 139992.7982 173038.8684 155612.4063 143776.654 163765.8311 0 184621.5001 162520.1836 2211927.937 167782.6769 177022.2798 186184.3361 40180692.88 39247827.85 12144470.81 557873.941 C14585 4-Chlorochalcone;3-(4-Chlorophenyl)-1-phenyl-2-propen-1-one M+2H Unique NA 122.0318 23.2 4 122.036_140.7 694865.7722 638197.4945 436390.398 1000916.125 1866869.328 544250.6718 1234980.842 1856837.969 1405687.504 2064832.04 852985.8506 2623142.324 1467270.575 1838510.53 1324813.337 1248993.93 1103256.916 687942.7583 1275629.186 1449610.878 583222.9185 1749460.397 994738.1398 1899628.38 1898959.14 2070544.553 1616763.575 1571832.844 1416925.992 1877718.509 1892663.538 582900.5346 1495199.362 1028251.835 1215123.89 2162936.142 1025054.216 1910993.974 1198450.073 1250902.763 1995493.524 894262.4807 1213154.626 1846448.516 1770222.821 1109337.262 1256533.369 965828.2172 837488.6977 557971.0523 637774.5784 501315.3314 953514.9437 1093286.2 682780.4201 1036160.768 1000759.549 1528169.668 1416126.404 1351769.957 1485746.216 1568537.475 2227615.835 1444675.269 1043844.792 1732195.118 471229.0102 2114031.856 2045526.639 1442424.08 1160873.994 1099909.81 1296048.361 525352.0424 722751.0306 2046943.918 2187717.331 1179313.288 1577805.397 1233067.233 1929616.92 1306193.781 2451272.577 2144354.051 1855241.34 1569605.629 1316630.48 1399132.091 1155059.035 1793488.874 952364.4993 1734445.899 1154696.873 772955.4634 494103.0553 1163277.136 1892586.379 1232661.738 801072.2419 829903.7061 386091.3068 350330.3363 1087720.236 1048143.315 1955751.742 1350021.059 1007132.825 1860169.415 1407508.828 1650335.004 890318.6394 1338515.642 1456460.116 1286751.623 1198502.827 1726586.252 1960929.302 1285887.76 1771902.717 1407793.155 465357.123 1102926.467 1002128.318 1245342.724 2133228.331 1114064.014 1255322.954 2154457.381 1983841.148 2481638.126 2367912.574 1852299.523 2244509.723 665804.8799 1485309.131 595348.6388 940955.1796 570799.6313 1475323.636 1868713.618 1013945.442 1768533.968 1710386.631 1554861.142 1582868.409 642810.3609 758019.3619 956538.6626 665241.5957 1021128.106 1959394.674 872680.616 1563454.545 1047394.846 2093534.777 2413328.301 1916358.878 1715580.494 1637663.394 1491300.917 1637556.143 2122315.535 1652377.229 1527004.906 2138988.83 2196949.558 1459906.977 1330236.735 1067672.546 2048389.709 1188170.049 2057176.642 1826605.85 1085304.718 2058417.691 1516311.074 1367118.997 1160121.749 1826281.543 1341106.34 1120130.269 1085400.265 1383847.621 987695.5434 1406364.614 1308187.051 1441452.972 1557969.416 1268677.775 1311376.07 571571.7724 C05679;C06753;C10322;C11425;C11426;C16209;C16210;C19160;C19346 N-Monomethyl-2-aminoethylphosphonate;2-Methylaminoethylphosphonate;2-Chloroethanol;Ethylene chlorohydrin;Glycol chlorohydrin;Cyperaquinone;3-Methyl-6-prop-1-en-2-ylfuro32-f1benzofuran-48-dione;2-Hydroxy-2H-benzohchromene-2-carboxylate;cis-4-(1-Hydroxynaphth-2-yl)-2-oxobut-3-enoate;3-(2-Carboxyvinyl)naphthalene-2-carboxylic acid;4-(3-Hydroxy-2-naphthyl)-2-oxobut-3-enoic acid;Chloromethyl methyl ether;Benzoyl peroxide M+H-H2O;M+ACN+H;M+2H;M+2H;M+2H;M+2H;M+2H;M+ACN+H;M+2H Multiple NA;NA;NA;NA;NA;NA;NA;InChIKey=XJUZRXYOEPSWMB-UHFFFAOYSA-N;InChIKey=OMPJBNCRMGITSC-UHFFFAOYSA-N 122.036 140.7 4;4;4;4;4;4;4;4;4 122.0471_191.3 0 0 0 0 532353.4138 456766.5385 0 0 0 379793.6725 1140269.976 0 0 1661181.647 0 0 0 0 0 0 853399.1455 384363.195 0 0 489234.4323 543157.192 0 0 0 0 0 0 0 0 0 1369117.116 0 0 0 182577.6197 0 0 0 0 374119.6042 512237.8242 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398565.9327 434702.6579 0 0 0 0 0 0 0 0 256966.9328 0 0 0 0 0 233670.7028 0 0 0 1141729.36 0 0 0 0 0 286523.0823 0 0 0 315830.6554 0 0 402467.6402 0 0 1361044.409 0 0 0 366012.9701 0 471132.7873 1756555.292 0 222340.8455 350347.3386 380786.6839 546637.1075 404073.2438 0 0 0 0 0 0 0 0 314532.3082 0 0 0 515281.0802 500639.5207 0 0 0 649417.4642 1183160.68 1416238.209 844406.6062 163715.3289 0 666047.2294 0 0 0 243171.0586 0 0 0 241879.4749 1210542.255 1349738.314 1068539.709 307771.9091 1024452.125 896465.7623 1109438.749 348039.3226 68047.30731 290228.8693 0 387625.5299 497125.5797 0 0 0 0 C01727 Lumichrome;78-Dimethylalloxazine M+2H Unique NA 122.0471 191.3 4 122.0579_88.9 496073.6241 1747207.27 1103950.2 990468.8669 0 0 0 0 0 0 2108658.871 0 0 0 0 459004.2039 0 0 0 0 0 9881433.528 1152740.65 2464103.88 2307300.955 0 0 0 0 0 0 0 0 368886.9235 0 0 0 0 1821539.252 0 0 0 659723.614 0 0 0 778704.0958 779993.2234 1413022.607 539606.7081 354285.6697 319594.3007 0 3173151.331 1427477.544 942182.7911 0 0 0 2390849.882 0 6841299.149 0 7700137.358 2338491.283 0 3709380.58 0 1456153.73 3427832.12 0 5229309.824 355639.9791 109925.3274 912235.1054 1967085.919 1043517.26 0 2118609.599 1916260.266 633773.031 0 0 0 0 0 0 751375.2764 2094844.654 0 688466.6358 0 0 0 148538.1006 135884.0319 357623.53 832481.3088 714835.8759 731643.9193 771153.1273 494424.3576 0 1270447.049 0 0 0 0 0 0 0 0 1018013.869 0 7567795.543 1130343.995 1127817.207 1287151.404 956570.0829 4520630.155 591492.1563 295647.8486 0 0 1004596.827 0 0 369927.5178 0 1614620.596 2082147.061 0 2483859.339 835511.6986 3460823.463 0 1812667.73 1441224.856 0 0 0 552097.0896 675477.1839 602123.1884 808344.8064 753224.0809 728830.947 797661.2612 646014.8731 615402.7966 0 0 0 0 0 0 0 8364912.044 986619.2973 730728.694 0 0 0 0 0 1573845.153 4324546.805 602518.4219 640073.0617 0 0 0 0 0 0 0 0 848716.7926 3048670.501 0 0 0 0 1527887.32 0 1789080.012 590614.494 738182.2322 780678.6008 829421.8038 1144697.943 C00207;C00479;C02001;C11506;C11507;C15508 Acetone;Dimethyl ketone;2-Propanone;Propanal;Propionaldehyde;Allyl alcohol;2-Propen-1-ol;(2R)-12-Epoxypropane;(S)-12-Epoxypropane;12-Epoxypropane;12-Propylene oxide;Propylene oxide M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple InChIKey=CSCPPACGZOOCGX-UHFFFAOYSA-N;InChIKey=NBBJYMSMWIIQGU-UHFFFAOYSA-N;InChIKey=XXROGKLTLUQVRX-UHFFFAOYSA-N;NA;NA;InChIKey=GOOHAUXETOMSMM-UHFFFAOYNA-N 122.0579 88.9 4;4;4;4;4;4 122.06_265.7 1545750.776 1113123.384 985990.1893 987493.1295 591963.0903 404961.739 412952.5923 742892.5224 476690.3662 681867.2997 386477.3892 780041.8783 635346.3031 1210188.024 476881.8563 1374876.307 1738105.726 556280.3809 1197750.916 859622.1425 698846.8134 898479.742 788959.0347 621912.7424 943905.155 356389.6042 1126043.957 1485138.869 1460878.397 1364233.572 1487729.267 758104.7475 465296.1618 598477.5466 983109.1702 666866.6076 308939.3252 515656.5761 854551.0397 714926.5673 1529979.248 1467418.313 1759273.646 1582102.211 1181191.218 639137.916 712838.0519 990841.6337 965291.9211 852369.8748 951466.4536 311533.7592 425763.8533 727822.7829 1464415.499 1229313.613 933247.2717 680383.7784 380165.8566 1051656.126 923667.6363 881533.7398 990874.4115 1112106.251 1205343.9 870119.6516 1059146.941 1155533.249 1076468.561 712318.9875 1422997.541 695140.6186 993958.7989 1102318.453 902741.7014 998375.6187 1954560.669 1654176.953 1654070.793 1770860.871 431845.9737 943319.015 1202023.211 879109.653 379165.1733 698380.4085 491843.1612 474483.4894 672468.804 469619.6476 1006833.862 620499.1458 705095.3304 1437411.6 557150.5728 634062.3287 398366.3325 460426.2474 1124299.305 724000.5089 837531.3272 741806.4331 1273476.464 1007353.761 623741.5989 287392.0611 837596.5212 749385.9947 693921.4335 2038398.53 1995348.879 326763.178 987706.485 852952.3636 1527106.554 1237951.793 1051134.57 824014.1833 822647.7623 522399.7861 672153.0781 398062.3028 907709.6456 637031.3218 1019148.191 491500.8581 818371.4902 1201457.173 1043834.736 1310160.981 834256.0863 959536.2295 857119.0946 639416.5887 695306.4271 718975.6428 793515.8952 811702.3705 1282399.704 808283.0963 799130.1607 431381.7479 1542252.79 560347.6268 992201.8394 1403306.316 923495.1291 1019381.495 409735.7796 513507.4287 892034.8279 430924.7259 730145.0846 734412.5554 1008964.298 2054977.082 1249039.256 1071933.657 1073539.626 1050372.622 928579.484 1289286.835 720854.4183 862782.6797 551873.1804 804986.6347 772195.7961 700735.5473 852097.7505 1079766.335 1464321.569 762706.6825 885540.3856 1084214.718 873215.273 606467.1254 925958.612 770670.6607 612293.9466 796074.0445 564515.2099 1006733.478 919521.0523 1608558.062 1527091.625 692913.1338 992145.4678 624495.4575 660368.2158 878158.0631 796310.9837 C09815 Benzamide M+H Unique InChIKey=KXDAEFPNCMNJSK-UHFFFAOYSA-N 122.06 265.7 3 122.0601_11.3 309601.965 339783.5711 306215.8209 246842.8264 241859.5739 282569.2303 212452.0038 247557.2807 252621.7332 218997.3012 266948.5184 242120.8374 302472.4496 566043.5897 399148.3928 312541.7729 396239.4303 299117.151 277765.7777 241438.5468 259352.8942 223401.6085 191652.9485 235011.8857 217154.2201 217279.4473 223451.6994 475236.4533 306080.8391 346152.4958 207479.824 110732.1718 194249.8975 237694.9119 227614.7796 183645.2608 258632.3763 213429.0398 244236.782 226382.2801 283893.2116 432596.4521 365666.3244 358824.4362 187531.5229 225720.2894 178246.5175 185989.2508 174234.5009 200771.7766 237647.6677 207941.285 309277.7146 270845.4268 454137.4631 452558.6915 409014.4894 286182.3631 82701.32321 236086.1994 265577.1867 227932.793 261098.929 432959.4897 446000.7633 319976.7857 265693.8344 282409.66 247756.937 253285.0241 196572.4591 258281.484 238891.4127 290020.6993 187044.1909 236831.1338 285560.6398 471288.2563 250998.013 132738.4172 360854.4987 314935.2777 297920.822 281950.5274 164326.3783 192234.4173 225476.6278 224883.8427 208943.9779 227046.7478 250826.9197 209210.3882 181890.361 403743.266 285406.1039 237875.2948 160437.0274 170909.183 203125.7887 198708.9044 232366.7862 252973.2335 238345.3078 203778.273 228931.1404 204303.6245 164601.4702 254530.7204 312066.8643 0 454181.3187 339424.4603 399633.8896 400748.8143 348605.9876 293786.8174 193718.8299 248182.8145 227034.6325 228286.7384 224904.3924 221512.6534 216766.141 224875.995 245972.1879 204789.4381 238006.5052 416473.5341 414158.4925 365875.5247 284873.5361 294827.0352 254463.8774 225174.3859 264702.2239 176053.477 238027.4756 200572.2092 219645.1982 177864.7928 234977.1604 419421.1818 418856.2925 227364.479 381629.9526 266724.2643 175360.2944 216554.8452 214283.5308 213712.2103 227624.8557 176806.6184 264287.1408 218786.059 227746.0585 395325.895 403781.2581 440318.7359 398574.9424 270791.5436 246981.2662 245048.3286 214092.9405 223889.1946 242352.579 172500.5379 225783.834 250702.5091 332981.2216 493905.7149 417269.0177 401608.1676 199103.8876 286877.73 213073.7552 217760.1152 242693.2085 226309.6471 148358.6424 238840.8503 211983.8307 151408.088 307235.3032 349074.6171 456085.92 376376.3476 221321.4064 138589.8729 210337.905 165145.4624 215644.2468 C09815 Benzamide M+H Unique InChIKey=KXDAEFPNCMNJSK-UHFFFAOYSA-N 122.0601 11.3 3 122.0657_256.5 0 0 0 0 959659.2284 889240.4022 224077.3524 235766.1185 1194759.188 297422.8769 311997.7461 1234766.663 1039041.997 501269.5852 178241.8008 391700.046 374510.5789 170814.554 208752.7816 994602.0902 341203.3545 338073.8185 324224.9818 382659.8676 973930.5291 1126534.147 275683.1838 273849.6627 322624.5727 677843.8362 442005.1838 502240.289 643945.9879 321041.5025 234848.3946 1269778.33 667022.979 316926.4007 189638.42 695937.9542 162401.7414 412516.098 373024.6617 376642.4394 895938.4515 1080723.916 0 0 0 0 0 0 0 0 496093.0136 0 0 314666.9393 0 514043.787 670289.4301 0 764739.5898 0 1427252.639 0 0 645916.245 227060.916 595476.7268 0 689036.4592 528213.0457 0 840104.3925 377571.7935 508182.3099 0 479789.0567 264927.135 556549.8391 0 395310.5193 957777.8534 0 762710.4844 514956.1948 401240.9548 234607.7832 494678.9323 329175.8189 583988.4474 264601.7368 318600.5938 0 0 0 0 0 0 0 0 707587.9273 349706.6718 460383.4136 0 598472.888 0 0 2138630.422 607098.5777 473153.1763 744903.5509 0 290469.0275 0 620445.058 509168.4527 312661.7262 463483.3512 0 0 337402.7195 448993.0797 897020.3795 368074.5174 0 430553.8677 1113963.934 864560.2426 376450.1033 298886.0831 671054.7623 493123.2297 887498.4308 394538.2698 452387.8056 409677.5897 282918.8165 405168.4873 258742.1642 290679.2691 0 0 0 0 0 0 0 0 270682.4771 0 130858.7362 244615.0912 718261.3896 201732.6359 348529.8866 309589.3464 399666.954 669518.1718 685557.605 764025.1226 675392.1623 0 0 1059118.786 256404.1588 0 0 570379.8518 530762.6842 265727.2246 0 620499.1723 893036.4561 1767260.524 452607.0245 326409.2258 870965.2997 432301.7931 390295.9871 582864.9876 510652.2638 349287.0838 795853.4605 464276.4397 406116.9595 0 0 0 313839.712 C11232 Diphenylcarbazide M+2H Unique NA 122.0657 256.5 4 122.0706_44.9 2035153.852 1950100.933 1572636.282 1420814 245213.6061 274869.3967 26202.35582 0 1259106.764 748919.0515 842254.4023 1110971.242 1845181.764 448054.8144 1786337.34 381259.429 552773.2428 587040.8139 108821.7526 103823.6692 2465032.085 649659.3579 7636861.311 668355.2382 436445.2834 1037418.81 3566448.703 824460.6182 398272.2432 0 397634.3944 400572.0927 2691531.941 3037081.535 370859.3016 2755332.628 988918.132 392938.9716 261144.9583 311707.2602 306879.8687 1201130.979 1482362.544 1734954.415 843464.7352 1066529.377 1502568.63 1555370.373 1823563.365 1432184.357 1201767.214 1452195.896 0 0 740967.7743 1016840.625 2889855.529 416283.1053 618489.2782 3207450.178 621250.407 490337.6315 584424.7666 1855872.741 380941.9201 333552.6442 1615773.17 389546.7037 6428901.16 0 341231.1627 342199.7296 721221.878 484580.0392 364761.6986 2956515.818 239224.826 1129190.498 0 914019.3697 1028428.906 0 0 0 669808.2518 6246170.702 427244.4757 1023441.662 332858.7963 603996.7553 1206562.074 375361.4771 736782.8067 383316.1733 1102648.588 1117630.581 1238201.279 1189686.706 792338.1928 727904.9179 465131.8624 355578.0048 460212.9695 3813235.613 5147020.762 0 582544.5872 0 0 3875221.237 1695710.903 569948.422 0 0 1222123.896 1848720.879 1015923.696 0 598895.8861 584940.7083 531472.6595 285848.3681 752741.8192 473147.1806 2219053.353 3131218.048 0 2706254.698 2820863.412 4206286.071 1200721.466 1850689.554 3490097.318 215778.823 3761940.494 455870.524 196586.8837 748343.1879 741301.6527 407724.1361 1847280.226 109428.4852 723480.5219 664097.447 782762.0899 1053059.771 995935.5877 863861.1297 1523533.19 652205.2441 59373.42839 134960.9769 2613245.223 158553.7929 2347009.751 410402.4354 0 0 1519169.924 2053463.607 0 1159980.778 1492135.061 167525.7269 0 1463618.367 1221803.567 701439.744 473146.2293 0 1550289.032 0 865073.1481 2328987.508 1104203.521 2000819.181 2162261.316 1499766.495 7717503.723 767921.0942 436589.0992 331338.3641 1158800.024 5746909.785 1686992.929 645631.008 647593.3643 825357.4895 827346.3989 1125703.785 1410772.224 C00396;C02221;C02234 Pyrimidine;Pyrimidine base;2-Cyanopyridine;4-Cyanopyridine M+ACN+H;M+NH4;M+NH4 Multiple InChIKey=CZPWVGJYEJSRLH-UHFFFAOYSA-N;NA;NA 122.0706 44.9 4;4;4 122.0758_58 1819388.513 2915271.314 12578977.94 4788287.368 4797466.406 5608409.27 601628.621 662113.3448 5833307.878 1616764.779 1923228.813 342865.2414 2111738.296 1423629.129 4149302.582 2196750.226 2719497.97 2223616.508 1995135.689 679437.1383 4100913.715 1403022.347 259032.6731 705305.4063 5015196.36 4981633.229 5411530.917 3628282.169 80554.10665 815336.899 1164779.609 2019249.12 2711739.938 3957142.58 886415.9249 3382074.966 5621640.209 215328.6081 1384067.638 898270.2875 1604953.637 2860020.27 1854717.965 3590035.445 4643672.818 3852828.963 0 9190466.958 9315619.178 11292421.76 0 0 1496154.319 1718481.618 898451.4274 1879702.202 1456493.48 656486.3933 809127.4727 4337348.259 5591178.013 706919.0109 0 3212659.918 4718915.099 3958887.655 2486018.808 1965497.663 13256375.76 2168970.33 3999496.048 1060124.15 1492789.039 1385824.261 1811273.892 7505765.65 520248.4236 1961701.677 1920910.286 3546927.169 1986849.567 308205.7315 2293168.306 579372.6533 2066427.607 6724057.604 2449269.05 2714162.909 300615.8208 3051127.742 327598.6437 3800731.475 3050201.208 2964756.907 0 0 10866500.41 0 0 0 694676.4301 932836.1804 2883876.749 7394546.282 4588328.571 0 1500449.531 535810.84 184312.7251 10295922.94 3776897.366 669544.0779 0 4532575.28 3559099.577 2735294.933 3394850.898 2591088.341 1295808.299 3392315.346 646466.6771 1467045.075 1085802.464 2212794.031 5050549.248 6067597.763 0 6934434.206 5958902.651 8028129.971 2129596.455 4384924.007 8108148.639 2221937.617 5760643.581 0 549208.3742 3039014.303 2036106.99 0 2034192.703 1817102.29 11166130.35 0 0 5354104.003 0 2849502.434 1624124.851 1585815.094 3032001.815 4978249.227 4512429.265 1884414.761 3299227.394 990953.5735 1044818.167 0 3324277.683 4976089.096 2303243.846 3046290.469 1476438.261 1547375.371 17516665.86 3133461.51 1833146.595 2552384.331 2316775.637 1755047.89 1718305.375 1225025.87 1628407.15 3007302.409 2089779.257 1186084.735 2977063.22 2118804.196 2417918.588 1531401.373 1612238.07 1173657.263 2347443.741 6494240.004 3728594.299 2427577.355 2376934.767 4790369.291 0 3915395.883 2896938.833 - - - - - 122.0758 58 4 122.0812_151.2 900533.1822 723812.1529 742768.7644 363454.8836 880090.4597 1585753.071 639903.2742 639112.9845 898291.3258 980358.5453 1141372.48 1291052.585 633376.981 794547.4227 267415.3057 1425431.433 461558.6614 530268.0356 1207923.656 671224.6402 481860.3867 1006384.759 909317.5465 1044307.382 567545.8309 975899.507 1119513.675 707343.4381 472594.0468 914472.1713 1112965.997 570335.4616 1994110.272 981378.6605 2500266.227 1146686.902 712405.9446 448659.5272 426931.3796 911060.5076 645778.6299 713841.0617 1024900.754 896660.6925 662562.4736 651359.5364 319140.3851 639147.9989 918048.5667 942867.1996 1476184.14 2065710.176 1086654.962 841807.0191 936650.0336 894898.2437 1404619.165 1189270.071 829387.9852 432213.4665 703431.4588 739669.4249 932193.5906 821157.6798 1117215.925 1251683.584 484277.9062 495276.4148 844169.8263 1078592.934 570977.8501 790080.5916 461744.0032 162846.1638 908418.367 1049744.249 809447.8158 728140.951 825613.5764 483020.1949 590388.9649 1506666.064 752545.5766 1186015.247 720062.5326 407801.5561 641111.9187 977152.4896 582833.5912 504984.4308 811769.4641 1030876.759 857738.0289 598311.854 324175.2284 1511617.142 1418781.074 739344.8802 731386.2699 480598.8508 561945.7614 706716.08 582093.1261 1092765.113 412966.7564 1235806.81 1537168.419 569056.3688 886551.0614 1440378.929 931163.0525 907683.7574 1056737.435 593653.603 443639.9142 626167.3907 824038.7416 1029534.394 785775.6144 1174928.699 786394.8797 564550.7096 656691.6331 841915.0378 417850.927 810126.5158 1393097.617 834113.926 835751.5673 673778.72 1097089.241 793203.7937 822027.7388 829842.1543 660787.8819 776834.2477 428594.729 802695.3324 996113.3806 615928.2705 913223.6711 794783.4996 1176002.435 809093.9778 754162.6153 1001017.455 1023015.544 57067.94786 1061991.666 925979.0994 1408819.883 544899.908 937431.3112 829400.048 1118524.37 1060597.414 570805.0956 994231.2198 859345.7011 891668.0156 685775.2148 589615.9886 1365466.59 1429693.742 1875392.204 903275.1964 601805.4773 768083.4964 948509.0145 715891.3338 709276.504 1247231.79 315388.8868 442354.0791 1224751.418 746987.9841 956423.471 634055.473 1447477.613 819320.0166 1080404.335 659932.4844 1001149.883 780196.4398 737848.5678 753131.802 421811.2897 203466.492 560423.1094 380405.4416 1176456.492 C07182 Tromethamine;2-Amino-2-(hydroxymethyl)-13-propanediol;Trometamol M+H Multiple NA 122.0812 151.2 3 122.0812_224.8 1631224.327 3033381.023 1698946.249 1689683.667 1829277.849 861779.8 2388444.597 1519283.887 1743380.14 1487420.829 1481745.702 1837287.006 2234663.901 1404212.871 1646343.443 1387901.918 1170609.547 1793313.724 1440350.564 1401582.096 446869.5076 1884103.451 2042883.85 949277.3252 2700829.137 1527970.521 2541617.989 2347146.322 2640185.448 2476738.484 1157773.322 2525464.927 3116534.112 2281487.438 2733557.424 3042666.747 2653668.542 2047987.509 2233269.381 2515087.402 2305992.314 1391313.19 2183865.461 2361438.282 1860574.29 2214074.206 1187780.504 2586630.069 2142709.586 2508084.073 2412889.981 2041198.455 1230528.114 1067821.487 2302629.562 1601152.858 1742206.646 1598416.456 1706768.557 1570123.296 1830094.384 2528979.529 2097070.249 3147438.146 1663220.116 1950351.26 1563706.968 1820766.15 2697677.334 1666261.224 1995105.382 1270932.522 788021.413 1445165.388 2068654.77 1972371.685 2008890.945 1511970.28 2754799.859 1682763.482 1815694.717 2137190.6 2645523.319 2675427.599 2284759.259 2682776.187 2096015.669 785891.2922 1813667.521 2519301.228 1767846.618 882288.5636 1865820.598 1736848.965 1747085.057 2511108.913 2717261.994 1714283.808 2151908.354 2516369.232 2471531.425 887490.7871 1242351.038 1523647.427 2453183.976 1600175.258 1576043.942 1450808.465 2298731.762 2394381.819 1615053.567 2470331.178 2251559.346 2467515.83 2337352.314 2435050.356 2754111.133 2141011.265 2963414.108 2366007.261 1897324.241 665691.6297 2528717.133 2194612.407 1881236.585 2525317.753 1911743.043 2757842.464 1620169.15 2915868.289 2264902.762 2403833.827 2002924.063 2181983.444 1885049.471 2318279.796 3284618.58 2509281.996 2072667.457 2688056.607 713403.9296 1413661.809 2031657.195 1251524.005 1982101.473 2411388.057 2470214.182 1342739.969 1894454.818 812912.8757 1825041.839 1361701.014 2445833.925 2945409.869 3094449.775 2095454.8 2370322.943 1912232.03 1502501.407 1617669.416 2333776.222 1878853.423 1714579.628 783469.4786 998035.1179 2425548.649 2080240.287 1552447.026 2465162.16 2166858.413 1611582.213 2394934.123 1758251.591 1937563.611 2020987.893 2034576.737 1749085.53 2764881.934 1451736.283 2063990.276 2212797.037 3280016.392 2205988.797 2055647.848 1977197.768 2659310.703 1469342.923 1899307.682 2378991.585 1758714.707 270023.5807 C07182 Tromethamine;2-Amino-2-(hydroxymethyl)-13-propanediol;Trometamol M+H Multiple NA 122.0812 224.8 3 122.0875_45.8 2184442.468 5925620.624 3693876.889 3447060.804 593087.1624 649538.3533 648866.3675 639251.3294 550942.3414 2727890.151 2203225.625 2676909.258 4685178.111 3447663.808 1509676.075 4057132.123 4274202.825 599716.4089 1075542.27 1580687.64 2739976.542 919106.3746 8959497.636 1467163.255 601180.5137 721915.5199 2098419.81 2171390.043 2917441.589 1774278.592 1439955.284 4438127.314 3087318.661 2230556.36 1589196.05 4800826.311 4418958.327 2920631.694 911684.7168 988320.6189 301539.1552 2047680.644 1772028.214 1085845.078 544756.7984 576257.7035 3630942.891 3449567.232 6110963.893 5868733.31 4056355.544 4032825.909 1027436.508 959975.0281 2037027.957 1889240.545 3268843.375 3559357.302 1602236.307 5511480.277 1127610.903 1331697.311 746577.4405 1279778.638 973869.452 732748.7518 1119756.973 2519389.395 1568408.751 1904653.309 1333875.505 973218.1732 844630.8031 837446.73 2097477.203 1553328.235 872381.0672 1414023.881 1501714.301 3451172.856 2108220.267 1398643.627 1492872.915 10562760.72 1791798.448 7858383.234 1593155.201 2210155.937 911166.2734 2088312.5 956657.186 4996159.773 949014.0382 989299.0076 3450286.146 3282316.593 5242721.849 3864385.783 2631382.14 2710698.974 708423.2742 657170.501 2446262.564 778970.5438 6444928.418 1091205.539 977660.4864 668157.2544 1456724.124 1166652.166 11186368.73 885791.6942 1637098.178 1996135.143 1700809.091 2911498.389 1498188.606 2323503.498 2991343.381 1224240.62 634941.7603 526421.1552 2934520.946 2781624.673 5170985.922 6431051.96 1198564.639 1116078.543 6129289.775 4652621.922 906722.4686 1797968.936 3093998.341 1531961.004 3623577.162 1412810.278 2783768.576 2232319.542 1168379.734 959904.9757 785098.3731 814046.2775 2689887.288 2447066.804 3927327.203 4786683.423 3300144.306 3835804.944 607682.344 582102.3785 796326.4322 1107694.898 1006889.645 1118539.254 1149205.242 1437217.317 1935332.583 3275417.919 2409571.415 6417897.866 909464.0632 1706066.372 5291551.99 0 1820548.419 1670774.382 2484334.666 561294.2355 487830.4856 3010892.749 2490630.362 1743430.475 1570634.59 1473832.575 2283600.699 7084236.591 1096834.833 1487209.469 1152706.969 3495351.966 1665900.646 6763480.372 1709266.385 743693.7862 1223899.209 796572.1533 719077.7723 3197795.038 3380823.795 4845167.05 5151194.104 - - - - - 122.0875 45.8 4 122.0964_23.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 990051167.7 0 0 0 0 0 0 0 0 0 168932645.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 501087.7701 674838.6741 0 0 0 0 0 980262381.8 0 0 1201113.709 0 0 0 4860367.823 0 0 0 0 0 0 0 0 3784169.559 4332468.735 0 325190.8775 0 0 0 0 0 1392815.426 0 0 0 0 0 0 0 0 0 0 0 0 3031469.52 2747422.264 5028498.476 21562507.65 24498847.91 21413531.19 14547955.56 14692480.88 17714246.02 13503943.01 21327917.95 17718079.3 16092614.38 30306407.73 10189749.79 25310760.97 9858116.67 15635976.51 12560635.76 13524379.06 7735923.519 15235977.12 16845984.56 8409295.701 5452054.137 11648672.93 19497904.24 24629206.08 19341666.2 24271800.45 17994637.4 19415984.9 16373363.66 15895057.82 32472948.35 13986860.11 16627984.42 21271226.72 1705528.157 13922739.65 26802605.18 15379984.43 14599097.46 18052330.74 20159876.4 21889075.56 17594302.71 18672191.35 24113936.79 20289268.24 29109099.44 26349990.7 30589192.9 27425489.03 16519741.29 21152725.16 10574609.56 21176158.18 26153544.34 10608234.22 12065033.58 15840838.21 7887976.452 8334303.611 14051425.59 17292739.11 17580063.48 11390172.07 10369543.65 8253158.432 8221562.99 14483060.73 8465976.87 38434450.34 38942347.37 15749160.66 8220227.044 8130929.563 18590407.49 13564050.17 12770024.7 22570891.75 8179015.158 11806266.72 26338312.99 12353973.91 8153085.675 8017854.956 8284473.865 14403605.72 12138822.63 18082965.9 20139643.47 36539503.11 29960698.14 52041317.42 24673224.24 C05332;C05332;C05332;C05332;C05332;C05332;C05332 24-Xylidine;24-Dimethylaniline;24-DMA;N-Ethylaniline;N-Ethylbenzenamine;25-Xylidine;25-Dimethyl-benzenamine;NN-Dimethylaniline;Dimethylaminobenzene;NN-Dimethylbenzenamine;Phenethylamine;2-Phenylethylamine;beta-Phenylethylamine;Phenylethylamine;1-Phenylethylamine;alpha-Phenylethylamine;alpha-Methylbenzylamine;26-Dimethylaniline;26-DMA;26-Xylidine M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=BHHGXPLMPWCGHP-UHFFFAOYSA-N;InChIKey=BHHGXPLMPWCGHP-UHFFFAOYSA-N;InChIKey=BHHGXPLMPWCGHP-UHFFFAOYSA-N;InChIKey=BHHGXPLMPWCGHP-UHFFFAOYSA-N;InChIKey=BHHGXPLMPWCGHP-UHFFFAOYSA-N;InChIKey=BHHGXPLMPWCGHP-UHFFFAOYSA-N;InChIKey=BHHGXPLMPWCGHP-UHFFFAOYSA-N 122.0964 23.5 1;1;1;1;1;1;1 122.0965_243.1 799279.2195 749629.7445 799834.8719 571842.2309 376669.7349 576092.4404 558906.3849 600409.6484 414452.4214 551661.9195 582024.7155 510243.7106 728481.0982 622952.7416 714061.2742 753231.6928 508380.904 688910.5875 544342.7515 488907.8883 832953.8271 868948.6893 1012291.628 596335.1437 540506.0639 583456.0941 555977.8784 750413.4214 1084173.075 852092.7798 532504.7808 352053.437 632166.8914 769038.6894 354385.7223 516257.9626 830325.8093 544614.9821 340061.5847 684761.6601 413241.7929 632835.0173 159379.978 540725.4151 631697.6925 510457.7459 462577.0697 197797.496 706067.2655 598921.6209 688226.8204 658129.017 701697.55 636831.7803 649314.9731 657153.2727 888500.0233 647674.1324 823059.117 633150.8388 520973.5999 643029.913 783387.4965 820506.5484 936788.5846 686902.6922 657816.0106 573598.7651 414667.6731 518471.2335 623796.362 825546.6585 675632.1043 748011.3747 425450.052 171474.5241 488644.9943 751028.5674 570419.5098 432211.5287 514177.0826 431383.359 666344.6762 545075.4275 311670.0452 522819.6299 641569.3289 693360.2597 498821.9131 253401.6681 368387.8782 562255.7376 593110.9557 658598.0212 494725.2021 675498.0068 615513.991 293618.7968 502550.5945 761238.9188 684515.9878 633025.9926 706908.9933 885393.6047 416976.6991 765227.9371 675327.2921 557107.1316 551825.1162 486043.2946 334952.0791 719307.7757 671426.8054 476148.8972 171084.6382 571368.3545 592736.5076 701695.1071 633439.1396 368664.7298 822138.392 577716.3912 590435.7815 602264.7562 585794.2533 648118.6101 577767.397 786384.4161 553154.9104 615420.9748 886872.0444 320617.2621 258473.9759 158596.96 780212.3494 845732.2198 512576.8784 379602.9246 316884.7302 532993.4089 633566.2898 713811.1716 688317.3776 797090.8988 707657.6856 320478.6212 772942.7265 342941.5313 648124.1914 421382.2402 682662.3471 541199.3357 650995.8166 556647.43 756594.7433 543559.3274 513200.9902 889343.0199 561928.3981 664458.2946 803601.4122 632612.8659 771880.5182 682043.1433 972550.75 445335.3264 518774.5957 508488.3325 680495.5193 712625.4888 560871.9731 671375.9502 796496.7617 631755.7736 785605.1747 634600.7954 698921.2668 314690.2607 344225.4346 533322.801 285351.3351 371254.8765 621943.3595 549538.1528 452702.1554 501037.4522 722228.1602 557584.718 593394.4392 302596.5084 592516.1414 C05332 Phenethylamine;2-Phenylethylamine;beta-Phenylethylamine;Phenylethylamine M+H Unique InChIKey=BHHGXPLMPWCGHP-UHFFFAOYSA-N 122.0965 243.1 1 122.5242_190.4 902199.7806 0 865809.7999 428452.7853 9795842.688 9304589.601 836189.4845 1547593.495 2786988.518 4452711.185 4555706.674 2556007.016 2522803.541 3611345.821 660028.3347 2507865.672 974452.8137 664871.6004 2205475.713 1881537.393 3953447.436 7044420.032 3972084.291 2795603.714 9898269.3 10153473.42 1585715.744 2017961.95 1793023.227 1126964.881 1132082.448 2409353.152 3350208.219 2268854.863 3700539.564 3676109.294 3023873.436 3346557.242 1781167.224 3519566.377 2282016.185 3057035.66 2568777.045 2033550.265 6848646.709 9714345.221 793351.6819 672151.0648 0 1508078.393 5711913.97 5523499.632 1959927.013 1814910.72 1580863.388 1449050.493 996076.3363 1183810.648 1793325.259 2082069.691 1702170.481 1958151.015 7886099.342 3763798.388 5042384.345 1510813.954 1220237.751 3931609.002 1216100.476 1833698.128 1815010.843 3037086.744 1959432.448 1651725.226 3173387.007 5165024.276 1543322.842 1045614.778 1059062.77 908830.03 1485485.66 1617957.751 2368189.436 3330592.033 3336784.17 2737902.698 2890363.666 2175465.801 3128133.672 8080086.267 2767868.879 4720410.009 12966208.68 11012435.17 3923189.308 4879762.627 1393884.363 217975.8613 310895.5554 356257.6322 1121007.049 1003956.941 4849568.119 572978.8497 2765115.421 2764897.677 2191257.81 2252127.259 4416669.233 2559109.586 2159206.214 653919.651 4699214.522 2198611.398 0 450778.5283 1148697.281 5584113.252 4940888.232 4636711.722 814949.7286 782875.9804 4674463.024 2686209.418 4216064.855 7378314.252 2940763.524 4236547.382 6124195.146 2347974.611 5056174.235 2017943.836 4221031.904 1461260.447 9899068.693 3248443.929 2952616.796 4741355.284 7999452.572 7081290.336 9590898.769 7426309.788 0 80574.25177 0 204782.1966 239192.7933 216945.6869 543765.74 510221.5079 4754142.305 189972.2422 795540.5294 836341.8489 4970271.158 4497518.328 2454414.37 2551505.701 666884.2495 2440586.78 7155664.082 8355384.391 7172140.989 5307036.711 4522314.732 5562816.581 3234756.87 530537.1293 428232.4863 4736993.937 3230849.954 2140139.196 499575.1544 4537556.299 8174104.168 8588026.392 6992288.727 3095735.034 7794726.948 6642682.658 7325916.419 4566035.609 3267451.859 3499465.489 3478357.412 3438616.22 5193702.471 0 0 440842.999 767959.2598 - - - - - 122.5242 190.4 4 122.537_113.2 0 0 0 0 4686528.692 4964768.194 509943.0686 1395543.339 2295782.518 8377918.948 7514674.204 6793361.092 4405255.486 4450400.752 654623.4414 5468336.63 1723424.195 110141.101 2654873.994 2296142.789 8009965.836 8076863.082 1226258.179 1386413.021 6853729.336 6438521.363 1699703.806 7628544.849 4940908.749 3164858.543 2835197.023 3196682.599 4165242.156 2412469.302 4485360.141 9579603.78 9836334.423 4364358.926 1753113.4 2645503.292 2226123.294 5632512.573 9995897.739 6363064.329 7208843.832 7756802.607 818801.5141 1111579.663 0 0 855435.7035 1167104.052 1439905.9 1403580.494 3510980.426 2202053.261 2864967.875 2660925.46 2717091.599 6861257.291 1298610.07 2508843.962 4476938.817 2110639.708 3353578.961 1591087.42 3175750.948 4644256.653 5337585.777 4180223.646 2204219.471 3374157.638 1366091.764 1310881.212 4231496.797 8919808.196 2622712.21 2677204.314 3521528.955 3822124 3206354.018 3625917.398 8212141.433 9400301.587 3574235.166 13014083.3 5589739.916 3698061.973 4233766.555 12503587.04 3231381.447 6005929.659 7703140.231 7446690.745 1304794.219 1361430.801 0 237348.3162 569379.3178 578645.7731 685020.4754 674593.8534 7647609.885 1454543.473 3659901.942 1866886.826 3307971.996 2544579.413 4311779.446 5589605.844 1396847.255 3902232.848 7015219.106 6679069.626 2326648.556 2639058.445 2160499.234 5108678.107 5946384.427 4712581.939 651156.3519 615256.8426 5722952.239 2475018.899 6241231.715 8692545.519 3915121.468 4104028.429 10535373.09 8222143.699 8125670.034 4407690.654 7618287.78 3224169.926 13319066.07 4266293.926 5739995.724 4515266.6 9159294.124 3766054.767 5087508.543 4866389.572 658376.1011 573744.0931 337492.4997 565174.8753 917324.2443 872971.3468 653746.3743 688903.8501 4904317.236 1053772.534 1449705.144 1470108.225 5842696.614 5237901.287 2942405.475 3986080.879 3926255.599 7047787.801 5908533.84 10582462.04 7193665.43 4743709.981 4833536.101 5388060.976 3436598.158 770724.7747 718377.1387 5247780.298 6132791.335 5863206.472 1218852.011 9447926.323 10339158.73 9654985.951 6473729.466 3993518.345 6655820.913 7322356.476 10625646.17 5349829.278 3391289.227 5982031.166 4799767.543 3667658.239 3711229.853 1181611.571 1028367.753 469069.0417 960625.6153 - - - - - 122.537 113.2 4 122.5471_210.7 239190620.9 521507850.5 413044800.5 394636827.5 214554876.1 147846011.3 190235658.4 199851222 173967011.7 182007189.4 187002176.5 120996380.6 130507416.6 170109467.6 166585667.4 154198877.1 130179783.1 172213832.1 164903365.5 60217718.51 170130099.9 158597501.2 176000030.8 154759403.7 114391495.1 63651264.11 114941364.5 166561760.9 108595560.1 156953282.5 155238734.6 62113032.85 149836604.5 109177126.4 51673773.5 123853771 150620595.5 100462442.6 129384851.2 12442391.99 132725675.8 95395918.52 133608760.1 95634021.55 157003477.1 122069885.7 318681026 299326217.6 321529702.2 377712052 263547442.7 148685100.2 183121295.5 117347482 229529488.9 165204274.6 104155262.5 168151202.6 175744738.6 31978325.29 174088271 103388080.4 98582626.48 287193339.3 208905099.3 185805201.7 175835347.6 90004891.7 90465115.86 86756550.28 165648814.5 142411508.1 228631873.3 162263233 208766520.8 86364460.19 201086230.9 210228339.3 214341824.5 82759407.22 147691263.4 210800853.7 210543884.8 208225330.2 139368609.2 203557684.9 140827543.4 25376097.53 204569285.9 83553227.55 141627892.3 82990190.63 186837799.8 191858915.8 201179661.2 280475010.6 36254724.63 322427926.6 221333902.8 332135390.5 0 223249533.6 191829268.1 210435619.9 213449876.6 202248714.1 190934753.7 202742787.5 189127579.1 184327062.8 188978540.2 198461439.7 175906595.2 192107994.2 206527228.8 229479645.2 202038174.7 0 0 179739378.7 209683046.4 208829166.9 194575664.1 203098627.4 267887568.6 177031974.9 177743995.8 179355382.8 188204010.2 254383278.8 190276816.9 134627145.1 228967734.7 217279372.8 206850189.1 192263138.7 198180170.5 189817000.3 182596039.7 183444466.1 0 153445975.4 285196699.2 293480152.8 0 333185877 0 353058823.9 218919981.4 220622709.5 177890545.5 210152453.2 0 193127923.4 177594387.5 176949126.3 169006931.6 171765401.1 201135708.5 182595924.3 165236543.5 165142635.3 136417809.1 143352482.1 123763905.6 0 187635990.7 222168380.3 217356949.2 146087188.8 0 146904557 190116766.1 158143715.1 153974153 235486129.7 112443955.8 176155218.6 217753984.9 186115945.1 162841926.6 181171852.8 0 130976296.5 0 160772690.3 178605540.1 342376050.5 335569114.5 313886726.1 206520291.7 C15045 4-Chloro-2-(4-Pyridinyl)-1-butenylphenol;4-1-(4-Chlorophenyl)methylenepropylpyridine M+2H Multiple NA 122.5471 210.7 4 122.5471_257.8 25319007.52 263219592.7 218696921.4 216484095.1 10621722.66 12267988.5 101198015.2 65256981.64 11988090.23 31396763.41 19822522.64 14078989.56 13238249.89 36511670.57 17122331.41 13440038.56 25870640.65 14532776.78 15697353.94 12672767.42 19272484.56 13610185.79 22106896.9 16151365.01 15840430.89 15548687.89 14375365.52 9590785.672 25876102.38 21095435.8 13862832.06 18955671.24 16014383.35 14046924.06 14634728.56 7799243.067 14707289.8 13366466.83 20440179.36 13982867.28 19821555.11 13137219.89 13242954.98 26009701.48 18028396.73 18651142.91 11796383.89 10553630.16 13707102.15 0 45444027.41 0 40796884.63 77851179.66 45495606.53 105512866.4 0 92023599.08 84973324.47 0 27684008.08 8678288.081 35399036.29 87709635.98 91676196.42 0 0 0 96188923.19 0 101957054.5 43744536.05 0 36784184.6 64665821.37 0 66624566.32 59108456.86 51771128.91 87073758.95 101990979.7 38532534.06 85896399.84 99994220.48 69216563.1 58916694.99 0 61541710.4 86967439.63 0 89104783.25 50202099.37 0 0 0 67767850.16 57292429.08 85588625.76 23510179.25 35471840.62 0 0 49869220.89 71424360.49 72288377.88 64997745.03 54079348.46 0 42320876.5 0 66056583.92 68994279.97 46417653.55 67962676.2 0 89587676.32 77327905.44 71003247.18 67280444.25 69137225.62 0 0 67980175.44 61910190.49 0 52100847.37 63101987.45 35371773.35 57012331.55 0 76777226.45 65935147.27 63895663.99 70198145.28 43154007.02 70975566.31 65429191.11 48186443.69 62300067.23 0 52876908.12 64773624.93 0 0 61779482.26 0 0 44317210.36 0 72316645.76 39448048.12 0 60561407.37 0 51579941.43 0 36346998.24 41193186.52 53212400.13 49925731.78 60953861.01 59028390.04 12367581.52 9683112.062 15439812.54 44722629.9 59491443.19 0 44056869.34 69511113.11 72767323.28 72920930.35 0 64646895.93 60162232.55 101747706.5 52742961.33 65120786.82 176763332.6 71167664.98 57865234.52 58634323.03 44549540.96 0 0 66556493.88 66631833.24 42681513.72 39507032.69 53685616.42 0 C15045 4-Chloro-2-(4-Pyridinyl)-1-butenylphenol;4-1-(4-Chlorophenyl)methylenepropylpyridine M+2H Multiple NA 122.5471 257.8 4 122.9243_50.6 49340410.52 181082383.6 136861229.3 154514431.2 34757012.07 31632278.14 46898600.65 48713178.26 37911886.23 46786293.36 48585554.29 38423275.34 37652582.55 38094463.4 42955202.55 47943416.95 42207140.52 47123523.86 51002470.94 40189629.25 42723491.35 53865572.45 38523025.88 44747986.3 34069988.41 35220520.95 44393950.1 43785901.1 46855606.54 44362945.26 49690467.2 51142510.72 40756820.91 45824358.74 51519026.79 34483016.74 24644471.97 51083015.82 57305656.84 57554585.65 58047655.79 48582285.36 55192313.26 57000576.72 39205058.58 37471040.78 145465533.8 150793826.7 142846570.8 188585100.9 139134198.8 144585095.3 31097286.5 32028214.84 43216506.95 42532881.41 48956659.42 54819851.37 48006223.32 28967333.59 48067870.79 43702703.4 56047616.87 58193833.11 57335972.02 50574785.52 49809346.01 49486943.84 52755690.92 41241864.05 50533814.76 48619574.54 36509573.98 36794883.74 49980238.94 50541573.2 55407369.54 39320911.68 36956817.82 44142356.89 45291444.51 56463204.55 31066080.45 38239108.38 50405473.91 37255997.79 51221457.74 56102717.84 51959284.39 49356698.07 52596629.08 43790289.46 37767520.56 36460194.78 127269198.4 118941779.7 199798598.1 212159139.6 133113065.2 130112692.4 39545366.82 40220939.29 41320616.78 44230663.96 35113754.68 54220749.96 48461958.23 52566390.61 34722819.1 19122125.35 48646745.76 48526148.24 57464186.87 45422910.49 53899323.19 47355742.67 49463142.66 65830856.91 59715735.93 60453023.13 41969016.24 42216218.59 34585205.39 36272668.22 45560765.61 44873899.17 56842336.5 53050366.49 37211627.22 38865218.15 50767238.22 44590450.45 42358376.88 38410771.22 33290826.33 58390643.66 48904038.28 55802879.05 51559617.08 58554927.51 42771665.47 42684055.15 119471188.6 124542574.8 195451110.6 197531921.8 140246490.2 114703932.4 38534463.39 38967077.42 50393124.07 40999690.55 59120220.17 52823549.81 47488924.31 53303962.5 52212991.52 36218687.75 49724070.98 47145871.92 46564172.07 55381072.14 31984375.09 37646171.89 38425089.23 45151902.99 47747210.36 40203546.59 39210080.32 48420715.98 46138433.65 50048821.87 42317055.64 51226700.51 55880568.97 21333066.61 62873340.87 51508858.59 29938421.6 42671161.46 50094679.09 37092485.14 60451109.64 51860002.37 57535183.35 42986071.66 42071680.87 128394901.6 129727312.2 189483227 42671077.87 - - - - - 122.9243 50.6 4 122.9452_38.4 0 0 0 0 2579775.031 1571635.746 0 1215504.718 0 0 2183614.761 0 0 829799.3622 0 0 0 0 0 725736.6448 2978269.918 0 0 0 2261499.795 2306027.476 0 2132950.181 0 0 0 0 224436.5602 1854522.927 0 4741480.944 2508246.251 2894055.422 0 0 0 2727806.578 0 0 2282680.887 1819229.06 0 0 0 0 0 0 1148402.986 1295594.976 0 0 0 5585410.934 0 550539.5315 0 797649.0068 0 0 892630.7937 0 413769.1794 0 0 252651.7887 808803.2719 0 0 0 4030891.764 0 0 796695.871 0 0 0 0 798476.7752 0 0 0 0 0 1564871.814 0 0 0 819274.7138 693290.4244 0 0 0 0 0 0 0 1653714.663 0 0 0 1309959.693 0 1845534.976 0 0 0 2229221.549 0 0 0 0 0 0 0 0 1524932.257 0 0 3154275.868 0 0 0 0 1533163.704 0 0 0 0 0 0 1335545.032 1192984.925 1406767.309 0 1538106.512 1336771.549 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1110444.163 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 682475.354 0 0 0 0 0 0 0 0 1344515.143 0 4827260.852 8738243.212 0 860262.4106 643589.8936 0 0 0 0 C14870 2-Bromoacetaldehyde M+H Unique NA 122.9452 38.4 3 122.964_103.4 2836802.282 4158982.686 1789047.409 0 8262844.34 2007608.099 5119856.93 4303315.228 4077409.673 3197265.362 2285341.225 0 0 0 0 0 403942.8116 2949090.39 2021772.622 1554605.111 3910990.418 0 0 6027880.111 1038650.437 671540.0936 0 0 0 0 0 0 0 0 2871303.499 0 2387649.849 1338625.776 4174733.708 3503869.923 0 1294104.981 0 0 0 0 373556.757 0 0 0 0 0 2292670.893 807797.4397 11177897.75 747688.4153 896568.5777 1058767.209 912794.6813 458190.7807 3144764.144 1014075.926 3110622.167 904561.551 0 1520657.669 2716431.166 2023674.368 986791.431 3875351.065 0 2623746.571 0 378590.8044 1697293.444 781229.8687 603054.3558 0 0 874716.7821 0 857793.5925 219310.7118 1627859.416 1929076.662 1030104.57 1790776.154 0 0 959941.2681 586768.3444 649230.5925 0 457256.9534 0 0 0 0 0 0 762394.989 846855.8832 1561222.909 990066.3274 929780.3958 923190.5806 1065475.3 1492204.88 0 0 0 0 0 0 684371.4724 0 1453732.373 1058133.149 1337387.994 0 750166.7916 0 1596313.474 994825.6447 1377367.211 11668418.03 0 893213.6994 1366624.318 0 0 849823.6614 1600724.54 1068533.114 2936114.296 720417.3212 1083564.987 0 1259774.791 1693271.314 670815.5043 1056179.206 0 0 0 0 0 0 0 0 3996385.364 2612715.629 0 3182891.621 2908723.941 0 0 0 0 0 1156417.672 3835413.776 0 0 4872520.983 2185354.879 0 0 0 0 0 0 0 0 0 602793.2797 0 0 0 0 975750.3189 0 0 0 1593449.498 0 0 0 5673987.656 774387.4304 0 - - - - - 122.964 103.4 4 122.9729_61.5 2550618.398 4479673.238 4031183.212 4417601.866 3014532.642 1766020.328 2486723.231 542748.9175 0 0 0 0 2140705.706 0 612359.3543 1011907.632 901922.8171 882144.4415 0 0 0 694473.8347 1341768.728 2276778.015 1043660.771 1351554.421 0 4052011.847 496604.6629 3515703.324 0 779861.9582 1002904.514 531193.4832 0 0 0 0 0 687434.5335 885151.8762 1020128.175 0 0 1331052.136 1244464.876 3811481.082 3602495.176 5092822.069 5496550.118 5948362.899 5919142.676 1310520.716 1178441.464 0 2645756.145 708174.9604 804665.1869 991901.1921 2626958.166 985410.7409 919352.3678 1006068.034 0 0 2679284.079 1680691.542 0 0 0 1821764.078 772556.0758 1044957.138 1037256.028 1350223.591 0 971928.9386 705641.993 0 0 1186738.321 0 0 0 0 805192.6107 0 0 885731.8084 0 1674876.132 789674.0194 1218926.726 1123647.992 4923736.484 4645186.449 5352950.03 5251271.123 3913479.186 4185381.404 1377245.652 843405.8995 0 181017.1303 0 0 0 0 0 0 881686.5795 0 859403.3895 0 1115738.559 2573590.678 4588831.775 0 0 0 796156.7604 1000285.738 0 582036.5894 0 2857190.158 0 796720.7991 0 1686929.74 0 0 0 4613538.552 0 445467.0263 1103874.387 0 1233402.536 1061812.171 1179056.347 1137767.111 3997298.053 3735001.759 5062155.271 4214542.948 0 2733797.64 726414.7558 808555.483 0 0 984797.01 1136803.485 0 0 0 0 897046.824 0 3597570.329 3883446.916 0 0 0 1014634.96 2493726.822 1019825.481 991051.6523 2452189.159 0 0 827111.7214 0 0 2286004.583 0 1088104.325 0 3119358.431 0 0 1470063.937 0 989301.8595 859315.4061 930767.3082 3059177.557 2501169.486 4875920.003 3242266.612 C19446 Methyl chloride 2M+Na Unique NA 122.9729 61.5 4 122.994_22.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 46646.52563 0 0 89479.01299 1378468.72 0 583114.5155 1236347.167 0 0 58536.01467 90708.62739 0 0 0 1174256.005 67102.64999 114313.2263 101522.2038 0 0 699981.8747 0 113609.5064 63060.68322 0 0 0 0 54499.79161 52377.60397 0 0 0 0 0 0 0 67434.86644 0 0 0 0 0 0 55901.0282 43302.3053 0 159942.7497 1954424.264 0 0 0 0 167766.451 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170610.3965 164156.4575 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168914.0837 123221.5464 0 117804.2385 0 160382.8041 0 0 138689.2446 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158549.606 0 145992.7 117766.3152 0 0 0 156576.8788 0 155343.2982 0 160617.4992 629570.3662 885218.7349 0 119612.1544 1325567.415 143958.9139 668578.8942 - - - - - 122.994 22.4 4 123.0154_117.8 0 4330527.005 3356716.563 3252828.459 22163844.42 23293300.13 0 13384820.58 16842703.29 22827171.73 20104091.16 19061491.68 19669877.41 16802886.12 9989048.332 24640363.03 18205424.62 8291547.096 15005496.16 10537674.72 16901474.7 26128688.49 9124208.829 8918299.291 19339393.96 19053636.81 10664959.35 14864946.22 17155692.42 16476822.97 16911108.78 12807445.61 20445918.04 13114878.71 15864016.44 17390234.49 15588933.83 15223675.49 8859998.642 11670025.1 10694771.84 20845116.75 24266693.07 19105975.89 21257310.57 19340480.83 3385810.333 2905214.193 3588403.055 4354179.852 3652644.779 3700769.966 9039455.961 9329589.212 21202118.69 11371551.14 15841691.54 16526362.62 16174308.04 19731396.32 7343467.256 10771347.37 20622405.04 11655821.05 18204732.09 10527864.81 12561095.22 15502419.09 12181835.5 12159749.31 9120094.074 15403577.65 6176115.307 5511602.22 12699381.96 22485538.75 12012291.64 8046360.685 13276024.36 20323470.33 12418294.68 13871328.54 24699349.66 28219221.03 12966796.71 23354478.95 18115752.32 15525784.16 12234200.11 26869930.9 11020577.81 15163122.86 21854543.77 21056814.7 2114973.12 1793908.749 3627806.564 2396023.768 2652407.422 2588444.585 5251808.816 5319906.286 21859624.49 9407168.231 19135590.42 12076035.3 14301285.67 13695250.8 15048384.47 15059628.29 18686386.89 12549716.38 26908358.36 18545161.37 11544852.57 15228299.51 12560134.76 14873902.09 16519316.2 14662014.74 4544614.264 4054284.009 15490148.56 13344143.01 21553243.72 22974639.14 13538059.2 17092701.06 27964349.33 27492421.68 26043998.86 17293337.84 19852430.2 12539713.58 20509351.37 12957489.25 12357989.11 13402690.38 15564052.12 15477290.62 15563247.93 15688136.64 2584001.971 2334298.429 2643942.506 4083025.866 4167426.259 4122831.005 5218124.569 5216769.559 18327099.66 6286926.084 7647720.908 6929075.266 15592806.48 20876808.41 14672673.72 19675161.82 15325207.57 19780745.52 20827212.72 23868384.66 21511596.16 18344591.2 13234995.14 19290611.72 12808439.02 5072939.726 4733620.776 21972947.85 23762036.19 18249384.08 7721305.799 19553583.79 21490687.43 22589227.54 19404299.5 14582748.3 15021648.04 17146488.55 20605769.13 17202647.57 14010798.77 12039561.79 16782719.02 16324318.58 14363845.84 4263990.495 3945181.394 4030507.014 3296097.044 C05146 Hydantoin;Glycolylurea M+Na Unique NA 123.0154 117.8 4 123.0204_190.3 2957346.698 929390.3225 2008462.093 1297557.332 20719948.32 20875057.74 1907426.703 4287357.76 7049608.622 10373367.12 10435354.69 6701308.103 6106013.799 8664962.743 2274417.736 6142423.532 3017446.606 2112457.611 5461026.626 4866517.48 9176386.453 15583953.07 9404164.408 6688136.697 21195948.85 22149382.68 4519641.277 4925092.609 4821914.406 3302090.416 3380762.536 6390428.986 7841156.027 5657573.134 8741939.673 8528297.613 7369606.134 7963110.653 5005069.57 7854688.441 5483516.647 8110191.273 6203434.176 5495617.703 15895385.44 21750660 1700100.411 1513380.934 1005405.581 2302434.95 14399434.61 13989671.18 4750167.503 4614681.298 5472158.149 1136247.221 2436141.446 2836268.848 4347047.771 5348704.274 1812547.928 5299580.936 18194439.73 8634478.32 12525180.15 2912247.289 3021405.618 9445135.555 3647914.954 5135412.981 4643715.388 7491539.981 5008324.46 4842220.557 7150523.638 11609531.6 4216984.922 1384689.713 1922315.783 2283926.095 1589067.025 1914180.425 6199603.656 8183474.231 8440351.7 6667737.453 7401655.627 5439646.294 7859137.526 17393877.59 6577714.221 10848143.65 26664061.98 21917918.91 9162423.358 11039579.49 1995943.566 0 1500399.577 1285082.074 3105293.906 2985686.598 11338330.7 1989816.678 6679013.883 6942410.38 5768269.623 6252767.882 10489250.07 6188962.673 5403252.169 1946434.747 10962983.83 5715915.953 691423.9507 1726459.349 3226401.269 12147184.58 11740143.4 9673436.87 2543025.755 2332352.383 10791717.3 6534373.569 9684725.382 16005919.51 7165107.999 9566428.106 12757057.47 5811215.406 11059296.38 5242397.091 9994500.743 4381100.082 20409070.15 7610265.315 7120943.754 11164642.06 16540522.94 15535681.82 20350637.92 16371645.7 0 0 0 428040.8991 154835.8236 125834.8836 1599440.423 1569107.83 11131707.78 791838.076 2288153.47 2578480.763 11041324.49 10207005.96 5832769.212 6155972.831 1986186.895 5973076.378 15664568.48 17203907.13 15689139.91 12222726 10774852.93 12343829.77 7022651.48 1573449.557 1478563.558 10386694.02 7365540.297 4995863.197 1583934.214 10618627.75 18207228.13 17682560.74 15497243.86 7338048.331 17048719.63 14490558.44 15917660.81 9798162.961 7571730.48 8009862.853 7926148.045 7742684.34 11185298.52 133807.16 106901.2558 1432112.3 2091283.987 C07668 Apraclonidine M+2H Unique InChIKey=IEJXVRYNEISIKR-UHFFFAOYSA-N 123.0204 190.3 2 123.0247_192.4 0 0 0 0 1132304.719 1265187.377 0 0 0 547539.2099 637220.8017 0 527810.2551 0 0 0 0 0 0 0 0 1140186.347 574504.4212 0 1530308.939 1631660.228 0 655424.3323 0 480872.9113 0 0 361570.5752 0 0 401695.3016 207350.1863 0 0 0 253706.0885 0 0 0 930108.7265 1460316.514 0 0 0 0 521702.2858 0 1756734.823 0 0 0 0 0 0 436994.6909 0 0 788224.3795 0 0 0 0 0 0 0 0 0 0 430318.857 0 0 0 0 0 0 0 0 0 0 0 589537.9364 0 0 0 562857.171 0 330445.3206 908670.3701 826853.8702 677525.8782 670233.2927 0 1151218.544 0 581553.4902 0 507909.1687 563122.107 0 0 0 0 0 0 0 0 0 955450.335 0 0 0 0 704200.4739 0 529025.3021 474573.1226 492548.2893 0 534026.3658 0 899054.4585 0 470184.7264 0 0 0 0 486186.9362 334490.1913 1231210.484 497536.8131 377829.5592 638451.5631 1013114.342 835366.6827 1129004.067 885769.4436 0 0 0 0 0 0 261246.3871 290880.3773 0 0 0 0 0 761447.8502 388577.9572 0 0 0 1234909.322 1447956.293 1099804.29 0 0 925794.2538 526659.0704 211275.4899 0 721576.8875 0 407804.6464 234979.5115 785565.8035 0 1440348.051 1166596.845 578887.7452 1339800.508 1068731.051 1281576.516 759596.9588 525809.0132 675711.1364 495603.621 660785.9906 890539.5989 0 0 0 283901.6642 C02359;C02364;C02371;C02617;C10065;C10082;C10094;C14783 2-Fluorobenzoate;2-Fluorobenzoic acid;3-Fluorobenzoate;3-Fluorobenzoic acid;4-Fluorobenzoate;4-Fluorobenzoic acid;14-Naphthoquinone;14-Naphthalenedione;Gentisein;137-Trihydroxyxanthone;Mesuaxanthone B;156-Trihydroxyxanthone;135-Trihydroxyxanthone;12-Naphthoquinone;12-Naphthalenedione M+H-H2O;M+H-H2O;M+H-H2O;M+H-2H2O;M+2H;M+2H;M+2H;M+H-2H2O Multiple NA;NA;NA;NA;InChIKey=JJUNZBRHHGLJQW-UHFFFAOYSA-N;NA;NA;NA 123.0247 192.4 4;4;4;4;4;4;4;4 123.0304_189 1189194.036 2320619.145 855256.8682 1097236.5 22880953.69 22205852.03 2331346.212 5107301.542 8462660.01 11804616.99 12116084.01 7978124.197 7724596.41 10189298.46 3254906.634 8110175.441 4213283.406 2840920.781 6823110.641 6178694.253 11469812.18 17838175.31 11593086.09 8430149.623 25146502.08 26045282.39 5479389.266 6097510.574 5800918.863 4423290.638 3955888.363 7370628.613 9212223.328 7034099.794 9790272.797 9929725.836 8579621.974 9464223.212 6470594.798 9689731.679 7097826.153 9139153.433 8284040.634 6573132.207 17295894.02 24969049.2 1459133.734 1255670.528 651414.3902 3731998.562 16867326.21 18232671.17 6744775.994 6408535.485 7015973.522 2481404.845 3915562.526 3499684.331 6377066.581 6522056.259 3018324.409 7003731.693 21611037.67 5294843.918 8065153.742 2883784.733 3000516.057 9744809.688 4388561.517 5566625.098 5221669.752 8430626.701 6064985.238 5827834.901 8160169.807 13309208.52 5453036.825 2154014.171 3297422.139 4163905.358 2161229.782 2833587.567 0 8885130.581 9425351.108 0 7633040.114 0 8312927.165 18551726.61 7849189.817 12237938.08 30593153.6 23996985.89 11195996.38 12728724.68 3027843.664 0 1993011.559 1658506.723 3258416.826 3081210.754 11684940.7 1695373.949 6426692.268 6822740.656 5055079.44 6220423.843 12043557.09 6284422.836 6082398.57 2133216.36 13648489.2 6922718.45 0 0 4187552.005 13330417.81 9747458.08 10054089.45 2774836.691 2484939.225 11118834.1 5796475.014 11269075.63 17939260.18 8409732.18 11430847.27 12880015.8 6858822.216 13241155.06 3579140.82 11624690.41 4587390.36 22337599.15 7520506.29 6904849.071 11754009.71 18317783.34 17934470.13 24706980.04 19125623.64 0 0 0 589912.6473 572800.8391 602646.6252 1829273.28 2024532.396 12161841.01 935726.3923 2768854.022 2603038.121 12688948.03 12307102.62 7647234.257 7297754.897 2542409.666 6247746.275 18694806.64 22393388.82 17050865.04 14705136.95 12959376.1 14305856.33 8290318.94 1928866.932 1793729.773 12121121.26 9689278.415 6401474.388 2150324.559 12077370.46 20102977.83 19623959.39 18239630.58 8334474.747 18636338.82 16409394.91 17009244.17 11920600 9579082.846 10647576.96 9555288.137 9461807.308 12615655.9 546004.7397 557845.8505 2007282.119 4137712.475 - - - - - 123.0304 189 4 123.0403_118.3 160389857.6 0 875836124.7 804213897 4088078579 4155644276 0 2481218140 2851647615 3841366899 3669086836 3167724440 3323468493 3112342370 1938726931 4349188191 3114537076 1639558727 2583017762 1934029231 2756136646 4266605634 1841928503 1811077047 3779594196 3347069878 2093411780 2658775655 3085615020 3243661262 2927231996 2308946488 3489021175 2299910326 2534951088 3055368646 2615963248 2639140057 1752151394 2117943889 2085959740 3506279579 3952545350 3298498738 3867271199 3524652886 946556729.7 898910343.6 1045691731 753277297.5 579479093 663993972.2 1593998418 1615313308 3412241660 1988906030 2526771111 2762123975 2702262131 2980241449 1419032917 2004259358 3445599760 2242767199 3218148877 2043490342 2170209889 2696415397 2790945012 2602152668 2063951548 3008156829 1227947048 1132412217 2420605346 3958716802 2566075775 1662233514 2669903157 3582646414 2456725049 2719320658 4271339340 4770265574 2750249998 4394089223 3413954439 2713441224 2378689678 4537725741 2152166299 2917665025 3765210501 3622628281 569184728.3 494829970 638777776.4 577860348.8 630883788.5 637647445.2 1097050152 1098709486 3791040224 1865508492 3328253764 2379687193 2629971766 2473634059 2821619261 2725019993 3314527838 2268523836 4551619594 3290811048 2253351858 2593644631 2321974038 2715335438 2991515545 2738583339 1000089816 910141269.2 2718351571 2390725652 3395487890 3727682752 2447304269 3030419370 5138870526 4623444510 4191494330 3014721531 3293358677 2278955463 3467024185 2320028332 2181460206 2429196938 2783716853 2723616232 2666642586 2631448588 630839737.2 631609223.3 717266104.2 939437741.2 941818822.6 884557481.8 1046064158 1080615156 3174099203 1368679564 1590791808 1488639618 2834471959 3467242095 2878324592 3509738895 2688371794 3262823245 3383663526 3766011357 3583493088 3330617286 2792148357 3210337684 2452360599 1100541479 1017587812 3474937947 3805153958 3380211454 1723512355 3363828314 3533961887 4707539217 3300871058 2602307677 3431855500 2868423869 3283146894 2872666529 2511026371 2214503721 2943090594 2743733488 2535201764 991196470.9 981101872 917553460.6 779528811.2 C01563;C19275 Carbamate;Carbamic acid;Aminoformic acid;Nitromethane 2M+H;2M+H Multiple InChIKey=KXDHJXZQYSOELW-UHFFFAOYSA-N;NA 123.0403 118.3 4;4 123.044_10.2 1441903.021 995858.6809 612081.4537 734162.5035 772372.4361 595003.3416 533840.9157 524855.864 561613.3528 748405.6516 700570.1882 747630.6427 447180.5641 496658.036 594523.4476 599168.7154 554904.9396 366490.5726 501204.1345 520552.77 569850.5143 444437.8568 304191.2896 427979.7519 351585.41 354799.7694 462581.041 698600.8946 477604.7812 431897.0696 722832.219 571721.7022 454357.173 504475.124 390807.7728 474978.2588 582697.0511 625633.6075 407810.1121 584917.0595 615038.7174 837452.1798 576673.2513 596226.6061 459832.7505 266062.4471 318773.421 413360.1329 333669.544 479451.1034 423013.6546 461917.3975 428396.5594 463525.6058 591058.5674 610587.1846 587781.4683 548977.1973 595599.0548 475148.1112 587711.2668 554051.6916 637422.4644 1583110.318 1070740.116 1100745.408 742090.6929 639993.9794 690796.2741 552987.2472 604825.6678 668830.5956 499582.0253 473731.2316 638346.03 590096.4505 576796.7253 627997.6215 528454.3371 488921.6368 500777.1158 507682.7973 524547.0907 437492.2884 451145.8765 497626.3793 549672.5486 391523.8993 440848.8698 445951.2068 516108.1618 452411.8825 407337.0746 473925.178 505637.1983 456448.5851 319946.2572 279903.7777 414572.1385 333237.6743 431822.8644 398098.3375 573208.2619 271513.9392 652176.6054 361521.0073 268884.0855 694734.1511 702512.2376 798357.4586 909327.2277 412867.3897 590272.7434 764535.0514 658820.9116 637177.8065 633760.8318 569448.7062 603852.9575 671497.772 310965.1444 267941.9874 500776.8281 374119.0196 522175.2325 929493.2916 656098.6153 934489.9458 758779.1451 566758.3569 384402.5703 475903.6726 515051.0409 482980.9632 372935.6194 545796.3357 434877.546 754710.9944 646484.5932 541817.9087 400439.3084 453228.066 547735.5894 450406.53 518887.4055 630558.3613 409918.8737 537406.1164 439151.0768 355248.6245 505350.4414 510001.3913 583101.253 557984.039 437996.5276 689510.3429 901470.2408 887786.8602 636210.516 432384.5699 437106.9813 448190.9513 350591.7194 667733.2077 488877.8307 500564.0124 515231.4768 290398.8393 309398.6547 865617.4313 769802.5027 779565.9246 471093.6045 620796.4282 460906.6246 274752.5018 628643.7897 504284.4746 425992.4912 514521.3286 653930.7247 552198.6384 817209.7368 809293.8915 772972.1162 313023.835 331542.7743 488453.5283 256448.6912 616389.6383 521462.7672 - - - - - 123.044 10.2 4 123.044_55.7 14906327.51 16428558.69 21087982.88 21320945.13 23271365.46 23663887.73 5075067.751 4919128.122 7903078.332 9009244.753 11131438.35 9502218.243 31950934.66 10612722.68 9259982.286 13152560.85 11886660.35 6292719.023 7412555.729 8360554.148 14080693.72 11615869.48 13790759.36 9334230.945 20038259.14 17329040.84 11742665.41 7346841.761 8674264.404 9182184.707 7745127.595 6942309.781 9350545.958 6759741.141 9962647.722 11290611.1 13294912.57 14085517.15 5391805.977 8722384.002 9464571.348 12279094.18 9782146.727 6088043.943 19361560.02 18280852.69 17619911.29 18072547.12 15015353.4 19946540.32 34935310.38 32453046.49 11372931.61 15122193.99 10593226.03 9114743.164 9591209.334 8684075.915 9457136.011 11209643.93 9276819.941 9155579.543 12128643.33 7418435.027 8315425.295 9442972.31 9219935.409 11424516.59 9107091.313 9264790.94 9074064.211 9306202.217 13423991.61 13502306.41 9122134.036 8935716.822 9207813.585 10530320.81 8415248.488 8728689.592 9019039.175 9849706.331 9124912.202 9168825.74 10447512.49 15729869.96 8224445.961 8343117.862 9937068.359 11754334.46 10273279.37 9646119.857 14215715.93 13393175.24 30818186.38 29905672.01 14740163.77 19573335.56 23988972.64 24246028.26 12884052.36 13829813.66 5926335.444 5535359.188 14998745.31 8195827.897 9246177.97 7861815.413 7237592.278 8525695.237 21119468.95 8951462.677 8867256.163 10345139.79 7451445.688 6229687.565 10139562 7158955.601 7289973.298 9996154.914 12874347.95 13136146.98 7106885.304 9821992.643 26830686.82 8753732.118 7716401.751 8621182.972 15339833.16 30176278.84 9982112.992 7965834.922 14979451.44 8241113.089 9760160.978 7851273.312 9222698.364 9820933.931 8748686.863 10064132.5 14045121.78 12908773.84 23758486.12 24048242.79 17157328.78 20199779.25 19972300.47 15314572.39 12880175.41 13767653.63 7423291.256 7854692.316 7260827.964 8025075.377 13694341.15 11636732.5 6337179.665 6376397.669 9512525.258 9739341.952 16444671.83 13235103.21 8373436.559 18609245.63 10266170.13 10791208.18 14912122.97 14355920.06 13995711.22 12424597.99 18599692.66 8605390.661 10589930.66 4771546.664 10594454.86 17627021.71 8540665.473 9182814.341 14574654.64 8036732.924 9188656.091 8654940.215 9291514.705 11363612.75 7368697.241 16482037.54 10055492.33 16235411.17 21086643.06 27730525.02 17205213.45 C03067;C03067;C03067;C03067;C03067;C03067 Aromatic acid;Aromatic carboxylic acid;3-Hydroxybenzaldehyde;Tropolone;4-Hydroxybenzaldehyde;p-Hydroxybenzaldehyde;Salicylaldehyde;o-Hydroxybenzaldehyde;2-Hydroxybenzaldehyde;Benzoate;Benzoic acid;Benzenecarboxylic acid;Phenylformic acid;Dracylic acid M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;NA 123.044 55.7 1;1;1;1;1;1 123.0443_275.2 5805628.117 5309734.561 2281381.416 4542117.688 2691800.518 4278035.044 6492894.863 4586239.976 2919196.833 3852063.622 3554636.612 3260466.129 5627426.817 7437827.353 5811766.426 2159044.397 2651954.379 2933002.883 4138894.583 2135381.355 2895248.432 1574675.047 3516082.763 3514472.123 2258181.094 3624502.634 3829703.021 5198729.263 5540999.005 4301553.997 5340719.643 3067069.489 2987742.649 2810734.666 2025727.562 3295846.352 2949452.446 3527415.894 2392293.663 5012679.758 2831513.952 1123087.343 2061288.813 4229108.188 3491878.611 3531954.278 1337070.681 1892575.118 2820084.104 2254012.735 3597561.882 3355292.259 3810704.23 3707256.699 4810761.521 5147152.753 4009601.875 3838932.642 3080748.698 4104268.751 2467737.598 1976503.317 2901912.105 4560934.731 6237187.058 6888922.953 3953722.909 7271552.95 6585797.383 4376276.357 4302094.745 3601832.189 2989585.186 2634959.856 5889192.614 5601197.677 5218777.974 4541418.169 3301951.318 4586127.187 3896851.702 2987228.874 3284370.349 2886848.468 2692461.947 1444508.544 3511689.112 2577022.689 2252574.039 2788660.122 3047425.871 2452119.64 3126265.787 3778327.342 2827972.863 2270785.634 1398129.064 3483498.494 4377330.776 3137909.119 2700892.179 5685150.859 2626338.018 4512731.984 4250811.683 2626843.981 4351517.232 6079510.669 4234763.052 8121958.375 5514440.69 4533039.791 3156136.421 4198525.191 4144841.452 4190103.399 2828555.081 2431032.884 2775526.617 4346911.267 4365705.771 3204482.314 2107291.684 4004745.976 2570154.506 3169898.353 3913680.568 3128124.94 4696605.002 4268311.691 4310245.654 2785188.548 2963642.297 1844410.602 3390465.884 4055171.687 3483767.302 1602112.787 3843690.399 2818460.581 3778285.782 4462863.154 3680316.472 4182524.725 1630449.956 2132146.558 2469178.298 2981511.151 4400221.405 4271818.692 3564642.181 2654345.365 3367562.158 4242751.316 2979345.159 7526805.876 6691746.393 2531959.834 2782757.211 1493515.475 3717775.452 3950494.424 3265681.028 2954072.029 1270946.904 2725808.597 3438517.735 1992253.397 5477591.305 5633759.221 4375866.888 4017203.432 3355354.816 3747523.998 3268087.686 3344076.831 2325064.622 4339388.832 2774313.495 4092092.928 3593757.368 4986228.607 5789950.236 6001038.834 4902812.129 4082833.204 3386871.826 2213157.721 2580947.138 2141975.446 2852333.257 C03067 3-Hydroxybenzaldehyde M+H Unique NA 123.0443 275.2 1 123.0488_262.8 13531194.52 0 37476191.14 0 6449979.574 12173155.2 1719093.54 2173348.867 3528002.047 2732832.645 1766670.13 2406259.865 1714659.031 1691726.507 2827906.286 1971414.258 3450663.875 2151649.452 2349044.868 2896386.731 2409074.345 2160865.019 2379843.706 1935584.797 2684919.768 2487728.929 2040546.751 2702470.501 2022889.111 2728826.62 2421182.392 1655416.733 1796041.031 2306468.625 2289261.534 2246600.791 2348710.291 1582176.269 1530179.367 1988951.82 2250026.951 1982841.008 1722811.343 2305514.5 1580139.73 1825214.539 1496896.007 2492422.324 4868125.948 2784204.475 0 0 11699406.24 10905756.73 3523569.289 0 7204907.111 10640170.92 6764901.368 5225004.572 11855251.82 0 2688804.961 0 6518426.063 9787076.091 6205804.629 2721837.842 0 1616896.819 2555733.243 5278577.52 3544325.138 1976065.611 4877342.159 4661757.874 2688048.622 6711125.298 6221604.088 7208592.477 4008827.144 2480217.091 2757498.094 9316765.574 5771468.129 2520139.598 5628556.842 4855583.912 0 5071985.638 0 3664519.268 6232769.729 4211925.222 10423300.19 659078.6943 6701094.717 8669341.564 5881016.987 8067977.165 0 0 5579280.859 6090559.144 6445364.071 2082120.221 3591763.687 2602001.318 4100663.658 5089714.868 0 0 5456369.23 2964187.16 7666276.123 5374985.57 5143140.67 11460196.48 6720625.584 0 2524431.956 13240140.99 6554895.763 0 0 3663879.496 2912160.332 6920021.331 3213124.946 7289618.835 8988879.46 0 3560239.213 5805267.375 3401224.128 5643274.985 5817952.095 1784897.595 3984719.571 7618792.974 3851161.044 7382685.671 4763570.417 3861441.828 7186362.317 9582261.147 6916514.563 10698680.46 8553369.648 7948587.836 3887154.695 8465900.484 7680415.23 6560962.189 0 4736860.757 5900571.653 2813724.63 2277739.276 5173620.669 0 5287182.312 0 0 0 4541219.264 4176984.77 3048462.991 3477812.81 0 0 0 4372233.95 6488146.948 5658815.512 8099439.09 0 2727780.873 4920189.674 3498379.321 5082960.052 2445388.222 4299076.504 4715043.857 3604143.113 8071910.6 0 8343685.761 6520988.454 8348924.186 5292653.619 C07449;C11262 Metiamide;5-Azacytidine;Azacitidine M+2H;M+2H Multiple NA;InChIKey=NMUSYJAQQFHJEW-KVTDHHQDSA-N 123.0488 262.8 4;4 123.0552_182.1 7977715.905 17562863.45 13942641.85 7580545.988 11758631.86 28007059.28 3234350.787 1550009.272 13616523.25 1580021.411 33670158.82 13474959.52 15034576.31 23868384.82 341863.2834 9096725.399 8704192.921 1691141.317 0 12757029.74 0 3625254.556 20081518.86 6909498.282 16618637.28 20929070.62 13726882.42 0 19280627.13 0 3380278.603 1212426.943 7853672.296 786101.297 7951976.968 1387812.892 0 0 6590383.057 0 0 12322757.39 16131087.84 9128171.169 2789172.044 0 8378305.529 7061641.447 10364276.6 15111217.35 1174628.811 5432791.307 1901149.037 1895142.88 19056478.05 12487416.25 8629566.774 14955923.95 8379343.415 8704209.074 3005633.685 3427913.697 16097982.84 46197526.16 15721483.54 9682305.412 6124075.37 3281196.528 12146932.81 5675165.405 7103679.344 5608492.319 7490984.186 1924385.739 3393359.347 10968301.81 6215772.901 1870415.019 5752561.981 6615682.565 5561719.035 11105749.41 3348379.408 3552912.016 10889259.19 5108323.73 14361580.37 4054916.46 1781548.219 7827527.019 3525724.484 5389129.19 2067590.365 3222811.319 9489483.592 9894964.753 8415059.715 22922937.75 0 9636140.085 11523574.33 14616229 12027434.16 15151295.87 16129843.88 6614599.116 6159145.698 0 16788241.22 9887316.235 16995065.53 18340831.64 19844436.42 6753239.624 15465109.55 212796.357 0 7848161.427 15298606.1 0 0 7960120.66 9212534.863 0 5946704.744 0 5491629.617 8802077.967 0 4271952.857 0 18152794.83 0 13850841.58 25012600.86 10758462.8 11153718.04 11638961.75 19231275.95 0 0 0 0 0 15606719.03 11920133.97 11685102.04 12607043.54 11761797.37 0 0 0 13106227.97 14142301.99 0 0 0 11925795.46 22390462.21 0 14666351.5 12266988.12 4457242.681 20192415.85 4950282.605 16037200.93 15809555.46 10433296.84 0 22111956.49 0 10861915.3 6477844.006 15816373.3 11066321.5 10987798.47 15289181.66 5159372.735 11869060.3 0 6736280.456 0 0 16856401.77 0 0 9562426.235 8837981.909 17466555.08 12864450.27 22276701.59 C00153;C01950;C02421 Nicotinamide;Nicotinic acid amide;Niacinamide;Vitamin PP;Picolinamide;Isonicotineamide;Isonicotinamide M+H;M+H;M+H Multiple InChIKey=DFPAKSUCGFBDDF-UHFFFAOYSA-N;NA;NA 123.0552 182.1 3;3;3 123.0653_119.4 375854.8956 5215119.479 4046793.67 3966212.258 13589833.04 18241050.21 6651351.293 14270658.49 16754785.97 23434624.64 21672203.28 19674864.24 20867009.33 12614484.94 10549184.21 25357462.2 18614057.94 8195151.399 15123814.93 11282584.91 17543043.43 28292345.1 9930612.989 9325145.977 20994378.26 12070947.51 11033094.65 14748925.64 18071031.75 17257598.77 17006088.53 13019209.39 20240621.05 12904821.3 16161483.33 18073003.77 15374963.94 15066188.86 8685844.344 12051001.36 11102914.1 20385692.97 24451641.47 19278302.32 21555755.31 20167107.71 4090987.578 3560812.7 4217063.848 3842337.661 3147475.495 3264676.096 8257468.899 8758769.509 20443296.97 11258523.88 14695726.65 16005230.1 15820056.11 19875546.21 6878595.126 10059854.66 19645581.75 11734003.44 19124430.78 9961201.733 12413596.36 16011460.79 12885963.93 12612467.56 8573621.58 15105001.37 5711374.08 5115443.554 12981301.66 22359855.54 13160046.47 7662746.813 12937053.92 20098923.07 13378134.4 13255764.51 24992504.18 29065695.12 13571879.1 24776367.93 18221450.97 14198403.6 12433234.17 27396013.15 11174370.89 15405656.21 21015332.74 20781880.64 1634071.909 1308470.272 3135474.646 1790354.409 2115244.64 2042547.208 4893942.239 4851859.937 22147835.13 10011106.17 19218674.32 12990178.81 14277830.6 13969180.19 15733541.39 15296562.13 19233191.64 12515798.52 27145932.55 18565703.48 12473322.07 15274018.39 12558290.2 14794895.21 16966487.82 14442749.51 4077966.928 3546492.301 15472168.06 13801697.36 20081390.9 15577038.1 13123230.02 17098715.68 26271359.96 27883562.37 26819731.32 17192922.78 19789735.68 12613698.16 20698438.52 13310688.06 12614341.62 13624081.02 16108800.28 15878862.95 15994946.96 15597960.97 2005168.852 1753773.56 2068916.995 3892886.786 3905035.139 3865666.018 5040328.27 4979578.237 18440488.38 6110481.316 7473821.573 6721939.745 15885088.23 21386162.57 13645148.89 20756518.11 15531482.23 19550733.11 20724926.36 23018245.15 22010593.34 18802664.07 13180278.85 19043502.99 13205426.15 4912280.89 4536297.356 22392036.92 23409681.26 18765704.33 7601191.707 19674195.86 21648149.69 21808307.1 20532647.04 14305866.46 15203568.44 17679210.7 13948076.14 16861538.15 14495478.51 12284201.83 16852655.55 16212926.13 14216578.93 3994838.425 3694898.174 3814761.412 3020537.486 C00503;C16884 Erythritol;Erythrol;Phycitol;Phycite;Erythrite;D-Threitol M+H;M+H Multiple InChIKey=UNXHWFMMPAWVPI-ZXZARUISSA-N;InChIKey=UNXHWFMMPAWVPI-QWWZWVQMSA-N 123.0653 119.4 2;2 123.0701_31.6 2374771.902 322188.7637 0 2681458.717 902279.8109 921871.317 0 0 0 0 0 0 0 676002.646 0 0 747095.3491 1033781.122 0 0 0 0 1157644.179 0 777097.9262 762605.6857 0 0 9177154.516 0 0 0 538072.4284 0 0 0 0 819775.8496 643306.8282 0 592543.7762 0 0 0 959455.3812 877153.9915 0 335042.1838 0 1265140.276 2100948.018 1959051.64 1036129.734 1065636.983 0 763173.3772 0 0 0 275768.7707 90989.63331 0 1856982.768 0 0 76284.76275 0 0 320027.6944 280861.2934 0 0 822087.7673 766552.791 0 0 0 1948919.899 0 0 257744.7246 0 0 0 0 4342559.63 0 0 480234.7922 996781.3175 536072.2602 0 744785.0842 1153121.678 1750852.792 2255874.077 2255116.114 414685.4761 1024094.38 532719.7706 805391.9273 782736.6423 1515410.927 0 0 667382.38 0 0 0 0 0 0 0 0 0 0 1135353.689 3741962.828 0 3062408.438 725461.0728 708614.1004 0 0 0 6741569.151 0 0 0 0 0 0 0 5058131.552 0 409785.0356 3085531.177 2606428.131 3241997.341 2082386.676 710579.0634 740661.9085 965247.7265 514002.9807 1279174.356 545332.1113 513686.5532 385537.5006 739719.2871 701682.7273 0 4045929.956 876386.3641 1267046.168 0 0 0 0 0 0 1318109.312 4060892.414 0 0 0 2663635.382 0 723921.6434 651550.1934 0 0 0 1031778.225 0 0 0 0 0 0 1188084.741 0 0 2845984.832 0 475598.6691 627838.6768 729128.1229 1184394.359 2712492.184 960531.8449 535967.9135 - - - - - 123.0701 31.6 4 123.0803_284.8 1299821.948 902291.76 2242030.835 1714279.087 2000731.856 2103142.927 1521636.797 1362543.574 3515076.31 2156775.949 2289744.833 2341914.121 3249131.269 2110143.578 2091338.363 2487617.233 2919855.534 547202.1284 637777.2729 2627425.107 1701227.447 562890.6408 2633381.251 850185.8029 3275589.233 2766516.038 397943.9967 2007194.042 2754492.542 1730920.594 2911211.611 2662919.556 1701198.66 1367329.609 2767773.87 3516962.907 2111825.031 461248.0257 643308.584 3445527.966 858373.9858 2162970.721 1676598.961 2763084.043 1986553.894 3599075.333 2305797.272 2058367.912 1345000.281 2703851.445 1003893.375 2748108.488 2238465.451 2097291.434 2287062.948 1485445.999 2598917.791 3936067.593 2508251.761 2040745.553 2430003.608 830684.3684 958423.3136 1499914.886 2455084.744 1037082.455 589346.8768 1906385.775 1687115.006 494017.9481 1041033.831 2538120.906 3418947.297 2712788.315 4484387.91 845563.9409 2423490.659 3334601.112 417624.3769 3019924.353 1524057.701 1123996.861 1973253.193 0 426712.0431 2866067.736 1906969.922 2160481.417 1227904.859 3754971.851 1730688.177 1730214.181 1030750.523 2710203.625 1420001.929 661700.3772 1221238.546 2146183.737 2234482.365 2653384.427 2648049.43 0 1255186.03 2202046.644 3945996.608 1481984.206 1096705.362 2673025.3 892745.9067 4338746.638 3115862.707 0 1218410.689 1436988.601 1738884.222 1372006.882 1273054.783 1367321.06 1799060.621 611097.4911 2451378.646 1181134.681 0 926491.8901 3763936.595 0 1599996.59 1436843.742 2058148.699 0 2218278.145 2229530.072 0 1236821.99 2148498.022 158819.47 1185463.159 2658811.258 1773221.937 2529392.866 771119.7341 1980872.03 2480362.728 1992619.436 2132313.782 1779114.436 1570318.637 2732154.395 3078667.914 0 1497303.074 511169.026 2376134.727 2026661.289 1969774.31 1924749.136 2528291.602 1835139.862 0 697110.4646 2207577.735 3143547.117 1520627.18 1020655.507 310729.547 2308605.627 3112655.31 0 1843465.198 2166267.808 1160734.466 1182129.939 1978260.911 2919294.542 1004483.239 2047015.854 3813014.118 0 1636805.483 1633651.777 2396349.773 0 553380.9199 4330230.335 1707216.179 2753359.737 2191141.44 396025.4727 1428925.314 2488663.599 177411.1957 C05853;C06757;C07112;C07213;C07216;C11348;C13637;C14385;C14386;C14582;C18585 Phenylethyl alcohol;Phenethyl alcohol;2-Phenylethanol;4-Methylbenzyl alcohol;alpha-Hydroxy-p-xylene;4-Tolylcarbinol;1-Phenylethanol;Methylphenyl carbinol;alpha-Methylbenzyl alcohol;2-Methylbenzyl alcohol;3-Methylbenzyl alcohol;(S)-1-Phenylethanol;(S)-1-Phenethyl alcohol;4-Ethylphenol;p-Ethylphenol;2-Ethylphenol;o-Ethylphenol;3-Ethylphenol;24-Dimethylphenol;24-Xylenol;1-Hydroxy-24-dimethylbenzene;Chlormequat M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=WRMNZCZEMHIOCP-UHFFFAOYSA-N;InChIKey=KMTDMTZBNYGUNX-UHFFFAOYSA-N;InChIKey=WAPNOHKVXSQRPX-UHFFFAOYNA-N;InChIKey=BKKDUUVBVHYZFA-UHFFFAOYSA-N;InChIKey=QPTQLFCBVFKFLY-UHFFFAOYSA-N;NA;InChIKey=HXDOZKJGKXYMEW-UHFFFAOYSA-N;NA;InChIKey=HMNKTRSOROOSPP-UHFFFAOYSA-N;NA;NA 123.0803 284.8 3;3;3;3;3;3;3;3;3;3;3 123.0804_219.3 1034821.445 1913579.143 1187801.718 1875201.403 921201.4924 1300785.467 1554976.789 0 0 0 0 1540526.171 1728893.683 2240876.309 0 0 0 3117395.226 1425161.917 1306653.541 2205926.31 2619631.839 0 2920888.617 0 2216077.294 879399.8037 2320195.914 3675315.554 3591710.108 2660125.086 2612442.564 595928.11 2561529.024 4350938.401 5194126.794 2028710.64 2005187.653 1513402.858 2261629.999 2888370.847 1884765.149 1025194.941 3499429.533 1384990.738 2118949.674 2454146.8 2699653.165 1651780.445 3567029.263 1849052.248 3204239.764 1096232.888 3226230.074 1229488.465 2603077.348 2379679.464 1769076.792 2266288.404 3221381.401 2383212.491 2404335.13 2922132.389 1931810.034 3022695.1 2337206.021 2249349.865 1654670.878 3073000.717 2294975.525 1185123.5 2032230.382 2421023.651 930608.3742 2077139.731 2406894.437 1595883.297 1126104.219 1709224.869 2933368.082 2584851.444 2038355.816 2324908.235 1543396.613 2064146.202 3667198.63 2098467.076 2524922.073 1696865.06 0 673384.5096 1919317.826 2560788.365 413948.0847 1223301.973 3483111.369 248980.1083 1411346.774 1800255.473 2072730.693 1502621.284 1557137.431 2084567.344 1626186.847 3647526.529 752666.9653 1711548.339 1705792.972 1396795.399 2750894.647 2146570.837 3566250.236 3064909.592 2442711.866 2117311.372 1193101.431 3170405.502 2683147.65 1535643.777 2407588.395 1048351.897 1781720.982 1680373.956 2725234.627 2517317.477 3158914.748 2667974.098 1013939.574 1756391.874 3923575.908 1840350.737 2360823.698 3193198.14 2365244.804 2355979.588 2852072.783 2544155.355 2315999.831 1321612.252 2056469.815 1487393.412 2811155.235 627462.7642 1487251.994 1884220.268 2495147.006 2626454.122 1262233.4 2626567.852 2641842.424 1257714.324 2945401.733 3551230.182 2130119.006 2651967.903 1307919.684 3194339.863 2036861.531 2650236.043 3443997.856 2592669.456 2415684.691 1110914.178 2435377.47 1802930.642 2212089.632 4233148.36 1821691.531 1738079.809 1470276.613 1494780.235 0 1269015.688 2538432.094 993979.6927 828804.4954 1049972.431 3228308.813 1205610.46 2101410.491 1603768.672 1969324.351 2075508.669 1985566.64 2341470.134 768872.1724 1483946.469 2712015.242 1979035.329 2851579.648 1687697.148 C05853;C06757;C07112;C07213;C07216;C11348;C13637;C14385;C14386;C14582;C18585 Phenylethyl alcohol;Phenethyl alcohol;2-Phenylethanol;4-Methylbenzyl alcohol;alpha-Hydroxy-p-xylene;4-Tolylcarbinol;1-Phenylethanol;Methylphenyl carbinol;alpha-Methylbenzyl alcohol;2-Methylbenzyl alcohol;3-Methylbenzyl alcohol;(S)-1-Phenylethanol;(S)-1-Phenethyl alcohol;4-Ethylphenol;p-Ethylphenol;2-Ethylphenol;o-Ethylphenol;3-Ethylphenol;24-Dimethylphenol;24-Xylenol;1-Hydroxy-24-dimethylbenzene;Chlormequat M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=WRMNZCZEMHIOCP-UHFFFAOYSA-N;InChIKey=KMTDMTZBNYGUNX-UHFFFAOYSA-N;InChIKey=WAPNOHKVXSQRPX-UHFFFAOYNA-N;InChIKey=BKKDUUVBVHYZFA-UHFFFAOYSA-N;InChIKey=QPTQLFCBVFKFLY-UHFFFAOYSA-N;NA;InChIKey=HXDOZKJGKXYMEW-UHFFFAOYSA-N;NA;InChIKey=HMNKTRSOROOSPP-UHFFFAOYSA-N;NA;NA 123.0804 219.3 3;3;3;3;3;3;3;3;3;3;3 123.0805_10.5 1841072.007 1376673.034 1551888.33 1455703.979 1164258.444 1207995.164 1542793.765 1312806.766 1239814.827 1412356.097 1427419.44 1282582.752 1458865.584 1479893.465 1394989.183 1453654.214 1337553.823 1530160.305 1330727.244 1267962.212 1259725.212 922905.8316 1245443.786 1278587.855 847143.2459 1490360.038 1242012.822 1276225.37 1412408.413 1283959.238 1255651.841 1066260.694 1451453.627 1196696.242 1166995.627 1204716.435 1118899.681 1232744.341 1184847.291 1250275.98 1307618.727 1207665.948 2921175.018 1355351.522 655882.3786 1077789.384 1154459.022 1213811.236 1928932.87 2198856.893 1117251.239 1230279.836 1324902.059 1771078.73 1513856.837 1033608.151 858159.9266 1570123.114 1596209.377 1335272.708 1368893.101 403004.4909 1303405.127 1775695.825 1428262.891 1374399.558 1556542.062 1374475.908 1270389.982 1421440.436 1164337.002 1254101.511 1789960.326 1924681.127 1329965.223 1289843.047 1479333.2 1426877.485 1348097.664 1271677.753 1329710.261 1111854.91 1184621.588 1108383.066 1322375.104 1167246.17 1181431.544 1080580.546 1229225.28 1438547.472 1227528.921 1018144.724 1771301.302 1677270.445 1353957.182 1067235.948 1090745.281 1007514.869 1404834.977 1276869.596 507726.5007 991988.6712 1272747.066 1188365.1 1400876.752 1327666.674 1234764.052 1335397.35 1337606.928 1270332.873 1631952.717 1387862.455 1370680.498 1327678.942 1416682.05 1294330.654 1139693.039 1308554.238 1240264.119 1311983.619 876133.2509 1732028.252 1113043.151 1111344.891 1253699.914 1469048.572 1377647.92 1626913.143 1433522.252 1282445.024 1307114.047 1273492.355 1109900.756 1217210.108 1473914.201 1345824.824 2115972.154 1374106.812 1253499.243 1332155.934 1378570.659 2175663.189 1346683.593 1204025.809 770081.3827 1210762.24 1266520.295 933353.1611 1800161.776 1688899.181 1148059.86 1318566.165 1391119.063 1450404.67 1272906.461 1293583.21 1558408.495 1203178.801 1331845.527 1391061.187 1267270.189 1330877.98 1522181.755 1236462.423 1154507.452 1256560.418 1342327.347 1610963.881 933708.2243 1300692.285 1242850.009 1135047.86 1169212.748 1203362.014 1244835.522 1082500.641 1344833.028 1187825.515 949290.5265 1172818.77 1249064.68 2953351.561 1420646.116 1099268.854 1591778.042 1475439.819 1016096.017 1110879.775 1233198.682 1184856.831 1309472.642 C05853;C06757;C07112;C07213;C07216;C11348;C13637;C14385;C14386;C14582;C18585 Phenylethyl alcohol;Phenethyl alcohol;2-Phenylethanol;4-Methylbenzyl alcohol;alpha-Hydroxy-p-xylene;4-Tolylcarbinol;1-Phenylethanol;Methylphenyl carbinol;alpha-Methylbenzyl alcohol;2-Methylbenzyl alcohol;3-Methylbenzyl alcohol;(S)-1-Phenylethanol;(S)-1-Phenethyl alcohol;4-Ethylphenol;p-Ethylphenol;2-Ethylphenol;o-Ethylphenol;3-Ethylphenol;24-Dimethylphenol;24-Xylenol;1-Hydroxy-24-dimethylbenzene;Chlormequat M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=WRMNZCZEMHIOCP-UHFFFAOYSA-N;InChIKey=KMTDMTZBNYGUNX-UHFFFAOYSA-N;InChIKey=WAPNOHKVXSQRPX-UHFFFAOYNA-N;InChIKey=BKKDUUVBVHYZFA-UHFFFAOYSA-N;InChIKey=QPTQLFCBVFKFLY-UHFFFAOYSA-N;NA;InChIKey=HXDOZKJGKXYMEW-UHFFFAOYSA-N;NA;InChIKey=HMNKTRSOROOSPP-UHFFFAOYSA-N;NA;NA 123.0805 10.5 3;3;3;3;3;3;3;3;3;3;3 123.0916_109.6 462920.5904 740833.2924 680278.3702 389304.1605 929668.4624 658298.1574 697981.1557 698517.1076 885813.5535 1114057.378 414166.7975 188053.3176 933002.607 947848.9837 915046.0358 1365372.786 587842.4973 450308.0743 159859.6287 340403.3719 740917.7058 953784.1141 394790.6632 430054.6963 591587.6112 733466.41 729504.805 848567.2624 577386.5236 756275.4744 416778.153 987537.8036 840419.1928 854983.0395 945776.4908 524371.4947 1326014.16 607301.5895 750455.3207 0 853751.0414 1305628.886 0 694990.304 1036865.389 0 629601.627 993063.966 714627.3192 568667.7566 512942.3671 478486.5598 308717.9947 448968.7804 515239.7344 556712.8827 537776.309 497863.9448 491542.3483 622149.9829 544216.9567 842425.2356 439768.6683 585983.4017 749986.5203 627041.9744 635414.9155 427966.0117 1051904.941 717308.5614 437455.7079 859332.2454 898006.8231 410932.2779 1178750.952 1588557.03 716995.4641 837171.1402 888627.2678 1339949.065 873372.125 152998.962 932451.4925 908457.5921 1145730.442 1460514.566 1129774.11 846937.7977 918192.0736 1352943.224 838016.6268 1286690.338 989994.0842 1328589.447 658805.392 738609.5771 490260.258 915704.2323 575383.9624 629579.951 683525.0538 781125.3318 1021598.169 846437.0594 1177876.381 305351.9245 728930.2482 813543.704 764903.5241 814707.9794 1459264.225 534497.2898 527000.0776 692959.2906 710168.9293 533338.6813 443751.812 641429.8016 874937.5934 874948.4119 653877.2449 716721.842 856851.1421 696546.3921 1309497.713 628975.146 648534.4573 467744.1275 1097034.199 1034959.002 634248.3862 905943.8954 710845.8575 470159.2261 1143566.061 192214.7522 276832.8445 418322.6982 762697.8405 1511345.972 466765.8271 868559.8371 720739.1073 974818.5117 561186.4999 836210.3311 445589.4188 699507.5942 777013.2043 847666.6677 923736.3937 984471.0447 711750.1568 871662.1045 713927.2101 798449.4771 1009105.487 803631.7231 913829.1075 523320.6629 770646.5548 701905.0422 2082019.53 1350545.883 818177.2539 707729.2621 557071.4498 708733.7872 937446.2756 676545.498 0 660820.6281 406504.7991 0 0 715042.4565 0 218800.0582 0 223910.3527 0 0 637639.3596 449386.2514 0 368761.0598 0 538635.1305 454206.4701 755813.7424 350482.9637 C14401;C19386 24-Diaminotoluene;25-Diaminotoluene;2-Methyl-14-benzenediamine M+H;M+H Multiple InChIKey=VOZKAJLKRJDJLL-UHFFFAOYSA-N;NA 123.0916 109.6 3;3 123.0916_248.9 1133855.291 1072379.625 1265265.615 948424.5512 1201403.704 895225.0129 1139694.336 1069432.021 847562.4129 876493.8608 764398.6741 1015042.687 813391.6086 929776.7114 865116.8126 1217242.749 625861.0267 1205381.398 379999.3502 1144700.525 699535.4189 879447.8528 902701.5566 1340642.984 541307.8629 970590.2714 937596.0863 382327.3025 797600.8736 1284702.525 1325570.385 948360.6696 855226.6088 1401878.828 1237126.831 1638196.992 931118.4913 1488596.248 516223.1526 0 451764.2147 778503.8662 0 606511.0215 792008.8374 0 549428.8123 594945.2564 1198516.521 804616.9421 1270468.147 951040.6361 838851.9413 608153.96 950327.3317 886895.8235 800099.4813 683686.3544 451072.647 959367.873 809607.4638 395565.5615 1159112.377 746543.0444 1336072.484 1327104.999 1007268.452 1046456.04 865366.233 887019.859 1277178.909 632183.1264 949078.9486 1158124.508 917136.3982 1274613.903 1162268.658 1393002.365 801507.2238 1005292.314 759107.9599 792279.6257 1533407.729 1152051.185 1053657.324 902496.9992 300913.2369 864599.9426 1275779.596 989677.4902 889328.3641 1221093.191 1095965.869 586856.3841 972196.5144 706565.0817 644572.2246 881066.5033 871578.3275 1063729.984 962464.2287 1312657.193 626963.9425 1161312.607 526116.9973 1172021.79 787789.3243 738143.8795 1324627.051 1051615.48 1019430.552 801836.6287 852248.8469 720418.2395 928203.3295 758432.0114 1055181.087 675049.2726 1109138.618 860179.6756 1255701.94 1467839.705 1128749.274 1273476.841 738887.7752 744322.3467 1214897.637 1005674.754 786100.7991 900468.4916 1164151.846 1229458.952 650363.8167 1148235.208 1031868.112 1202853.242 886045.9183 1193904.354 509389.3067 1146335.987 691211.2925 1189467.732 989281.3739 987623.8443 1391095.756 716107.7168 1339489.211 857409.1326 948550.4528 538862.3945 1113883.804 1093309.044 1360752.759 1410326.876 1220146.579 1075755.115 1561132.895 1055895.27 1047212.462 1057612.491 1240751.197 1257660.448 668253.7056 1183978.901 550676.4759 1633105.874 1729296.048 599941.9948 867341.5998 799884.7672 0 563691.5265 445596.0089 0 0 483080.3588 0 627723.9261 0 339006.3144 0 0 575165.9639 628682.2923 0 692573.8805 0 724049.1438 613081.2308 612035.1544 517230.7005 C14401;C19386 24-Diaminotoluene;25-Diaminotoluene;2-Methyl-14-benzenediamine M+H;M+H Multiple InChIKey=VOZKAJLKRJDJLL-UHFFFAOYSA-N;NA 123.0916 248.9 3;3 123.0917_12.7 2291489.041 2137592.819 841478.4624 269588.6201 197617.9001 236478.0661 254874.4875 231544.7003 2540199.612 163361.0125 151770.399 7290252.111 0 211235.3582 247464.0063 161275.328 725526.424 730185.2038 244597.5464 416491.248 326871.0804 0 412938.3233 443696.953 358920.8481 0 136615.1762 221210.5886 384970.6215 231988.2943 257445.9136 213932.8101 347235.5066 259621.7357 280491.0996 0 426591.6696 98963.9394 0 0 0 0 0 0 0 0 0 0 0 0 429746.5807 1940646.427 863725.8428 455039.007 315435.4303 422084.4238 528198.7587 649918.1994 600787.3104 792031.594 433312.2532 1723918.355 444288.1392 1118804.125 1245791.299 724241.5066 796206.9311 787186.9722 716087.0022 568081.7858 448117.2944 419493.8301 0 0 881411.8858 994497.9374 276022.6335 429656.1888 308629.1117 282682.7865 550461.1327 559451.2814 552737.2779 599479.5126 308961.8309 678220.484 527533.3204 406163.9079 484591.3925 559865.738 520446.2098 761215.645 588324.766 297263.7712 0 635749.748 0 453013.0086 293118.9674 277980.6265 367656.2302 326983.1314 293440.4508 282246.8553 285214.9856 284296.155 284346.426 297770.7258 280938.7383 248608.4631 253284.9097 293279.0829 291876.8646 289179.5889 290888.0841 273692.5719 294045.6695 251765.5118 268176.9947 268953.6892 212313.2267 232089.7296 271051.8286 278652.3961 306746.8555 355012.1134 330708.9033 288473.2917 328336.5101 12666299.59 364498.287 288504.4203 293786.9801 290259.4295 299429.5762 281347.346 302887.8031 256019.7543 280291.657 293778.0351 306379.9315 324737.7572 454187.1294 217615.2867 380882.6666 2376357.139 2562207.375 2458645.392 570282.9057 992109.595 379050.5193 399331.5713 549782.5047 263458.6177 285923.1887 504802.2645 334976.9629 414976.3846 432065.6604 537958.8496 566000.6163 651579.7265 412529.2731 584141.1469 456423.9853 568681.4093 577788.1288 751784.1759 1034721.864 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3253364.018 2164728.417 C14401;C19386 24-Diaminotoluene;25-Diaminotoluene;2-Methyl-14-benzenediamine M+H;M+H Multiple InChIKey=VOZKAJLKRJDJLL-UHFFFAOYSA-N;NA 123.0917 12.7 3;3 123.1168_25.1 5216572.255 5648062.549 2447749.8 2327612.406 2579943.034 2564955.383 4002761.902 4283779.598 3776400.832 4383583.687 3775049.676 4333805.511 3117745.461 3096338.526 3722273.119 3482766.468 3884186.013 3842248.191 3400332.26 5387859.955 3348954.887 3291543.971 4264824.806 3626026.416 2726722.067 2363796.643 3944723.891 2909308.716 3263470.318 1705299.338 3515837.423 4186171.1 5132488.694 3579233.551 3458163.57 2020788.083 3671297.293 2754653.764 4197792.563 3827362.371 3598345.496 2907965.159 4067846.9 2830389.946 2128648.65 2316696.462 870491.496 895889.2813 5388352.086 4432603.78 626394.2674 1104026.628 2442818.041 2820105.065 2027693.692 3698024.561 3685082.083 4096047.286 3408303.008 3666934.877 3882608.28 3070131.791 3178398.009 3699689.436 3112322.41 3383924.493 3950506.426 4390349.713 3702176.109 4754139.553 3498315.639 3940488.685 2582415.581 2504194.227 4264555.583 4719093.988 3597464.561 4155978.199 3816939.971 3544541.545 4348156.434 4048613.567 3085203.424 4070502.37 3434220.26 4289979.3 3877675.586 4353338.745 3342945.486 4429976.531 4222705.766 3855553.503 2656588.73 2378952.143 622219.7339 306060.6086 5087706.72 4403080.461 2084584.813 1599835.301 2010486.073 2306881.035 3339837.991 4265841.93 5271152.324 4606735.075 3334287.798 2764332.106 3754373.827 3964014.932 2975712.76 3107182.773 2242358.281 3648853.151 3151933.847 3197533.886 3762745.32 3433029.098 3585466.113 3592162.603 2593160.721 2263038.886 3771393.689 3569757.615 5115496.507 3795261.704 3639083.176 3766886.097 4606919.541 3097993 4633541.137 4440019.787 4787587.201 3310477.627 4425785.249 3375156.629 4436312.134 4235577.578 4052364.081 2816968.996 2759822.045 2392228.65 941699.4058 661283.1156 4378079.552 4109334.207 1305699.229 1303016.436 2421449.189 2464165.012 3690011.117 4006032.908 4188568.85 3511834.871 3519502.094 3185310.163 2273833.023 3293427.357 3755330.254 3534346.258 3329222.323 3677569.897 5215962.67 4016674.342 4621396.584 3952206.945 3606754.786 2517491.625 2687090.75 3689725.64 3632398.913 2636854.664 3202205.194 3169344.729 3760845.614 3810553.271 3237212.519 4606862.285 2012806.305 3470798.14 3575554.651 4295931.547 3442450.583 4421254.264 3977209.14 2297715.824 2347017.935 1321746.585 1336874.976 4238501.636 6415056.511 - - - - - 123.1168 25.1 4 123.4836_151.8 0 1218867.981 1023010.395 1369849.607 1327241.849 1263323.994 0 832882.5912 0 0 0 0 0 0 0 0 0 0 0 853102.2799 0 0 710328.3486 0 1526766.524 784272.1195 0 1009563.263 0 0 0 912290.3075 0 0 880219.8264 0 0 0 782892.2327 900733.9856 0 0 0 0 1671940.7 587873.4886 1653171.824 1679242.831 1789888.053 1018524.385 1325609.133 1303938.671 1030098.06 560061.5801 1574603.77 0 0 759674.8998 1164861.876 0 1929801.046 0 0 0 1816765.272 1484732.268 1086854.729 1215101.597 1401387.562 792671.5419 1331990.464 838248.0022 1011173.277 858780.4921 396208.7652 1032768.481 0 551548.0039 1134399.532 2627905.196 0 0 1077447.898 775185.2611 1642766.172 696868.7453 1254973.55 1099331.508 1092442.56 1063914.466 947216.5236 640561.608 885910.492 396979.5354 799504.9298 1415674.591 910490.2831 1137831.315 1198678.556 1750091.821 923540.1371 188498.2564 1004153.058 915177.7792 1098959.084 849928.1924 683167.6576 1592249.62 876509.2313 0 1435031.87 0 1053607.468 692612.8269 0 1453680.645 1044347.041 1456594.562 1201685.135 938602.1722 683857.673 714668.2619 1052673.849 471346.8987 2311772.563 666818.8369 1088599.527 662860.5726 1514838.51 1040981.467 0 1503793.601 2165222.371 1141754.612 747700.4208 563566.5322 1194431.231 798992.3469 1342121.347 1212295.58 854871.3606 1049547.8 1444668.484 1045084.262 667208.719 1213248.791 1686682.821 1578903.777 499200.2115 839580.4559 889115.8151 983605.9929 819356.7903 1446161.217 934919.6382 1394628.065 998180.6007 0 0 1103579.862 0 1005426.625 1129457.163 1982566.988 0 769280.4833 1097873.242 717814.224 556648.054 1813568.781 1061326.79 0 821859.4438 1417127.126 884743.1687 1345184.419 997040.7905 1077637.606 1162562.708 943842.3717 901486.8486 999852.381 864766.8287 0 982008.6743 459491.6885 833326.7266 1408264.596 1395394.51 1535285.749 659968.9002 - - - - - 123.4836 151.8 4 123.5026_144.7 267202.9022 520236.6847 399084.3048 640631.9963 876000.0476 541056.8671 354756.5219 278687.3841 0 544951.6254 809078.4829 885540.2343 337021.3325 704586.9689 705623.7475 242130.8817 1338072.773 241356.7841 546562.1721 960608.7977 709374.2257 290158.7252 350729.2834 755722.4664 756474.1711 413884.8154 770316.2113 1205109.94 1411707.788 759146.8393 1062762.062 1087186.431 1000508.951 870060.9635 872079.8123 322516.3547 239103.1449 641313.7064 990611.5506 379889.419 985078.2208 331079.5666 306066.8136 673001.6938 227387.2249 488867.0253 426421.8984 301834.6866 483998.7785 772619.3432 633166.8413 508236.7242 605619.6281 349152.0191 363315.2461 429796.2903 1113271.654 610556.4491 340763.1465 263167.7676 824931.5191 707905.8817 655055.9093 898945.0985 743985.2546 308830.0716 991995.9202 1481964.221 1357479.76 1032695.454 461203.6034 803613.7189 376332.5529 476960.2875 345890.2648 978067.3681 393931.66 526096.4557 300974.8586 756020.9889 562205.915 367839.5058 347866.1967 583771.1769 372737.9666 1176149.086 849268.8773 433463.0843 514847.4838 397798.9054 367469.8178 335162.9178 439219.3868 375314.8766 403383.3387 410457.4305 357185.4947 668089.7753 362584.9668 427726.6845 454475.8149 1015709.269 967793.4381 1037890.435 316538.0603 1336336.933 1276355.965 846199.5504 400624.9608 316596.4083 372210.9453 885713.2773 396276.4283 1367087.729 1219163.886 364663.299 686770.0655 471724.2538 401081.0054 361245.4699 499004.2431 462177.3852 479696.802 434065.1324 671298.1961 519247.399 1092383.475 460651.7476 424838.2825 822720.0525 288591.9023 354640.3398 830393.3437 518073.6389 405154.2644 422946.0909 573479.4836 359863.7334 439196.8875 338703.4767 345695.5646 538727.3782 435275.0467 379638.674 523008.5145 480254.5783 470530.1811 383100.7166 402290.8195 432047.4749 662483.3988 484615.5386 385176.2559 404887.1209 862433.5253 438053.6981 1008866.427 746094.4417 408078.1499 437963.5879 369561.277 252658.6289 372388.4859 750804.9547 2001662.05 477038.018 1163558.308 401604.1043 393410.0795 356328.2121 637355.4063 562714.4628 394440.7154 326372.5633 286201.0409 1843833.957 1812995.979 847259.3356 687939.9183 484255.4731 334764.4552 737746.103 591837.7182 392109.1128 326862.5377 321671.0613 298707.2165 541811.5143 532114.5257 532418.6477 364982.1747 - - - - - 123.5026 144.7 4 123.5027_283 373773.3553 709957.855 565150.2936 469503.3645 796233.3441 496744.3575 420249.795 471312.8218 877597.2477 494306.0257 371307.424 369218.8737 364813.2324 681066.2427 614872.2098 551665.964 522446.2556 691027.1293 232966.3139 865155.5036 619486.678 611608.1459 502713.1728 356719.6775 628365.2698 613413.3788 633532.8546 418567.0701 772098.7035 686236.9255 618378.4734 516628.111 318630.671 652455.4131 780690.0351 557844.592 640878.8289 469657.1332 539516.5493 487908.8547 586522.449 364104.2349 562764.3445 491995.5528 507857.3826 319882.3649 480826.4838 486025.611 583169.1091 651256.6175 309809.77 587820.9621 850083.186 718645.8698 635248.0266 710476.6556 662195.7128 322394.285 524981.6171 549745.4574 593087.0586 937401.7451 693724.4748 537359.2559 866923.392 363372.9074 411275.3763 514477.8525 829240.4042 410567.7499 472410.7323 607813.6332 737119.1651 643033.9717 572151.1139 717231.9871 700804.8486 808036.959 455384.5432 387411.9957 256771.7011 644807.319 407907.9859 309227.16 557057.3682 558367.8127 618695.8718 384422.223 623026.9151 634913.7365 467934.4646 549350.8855 515348.8563 466017.4342 394337.2123 362933.4666 412645.0751 489523.8477 540696.1533 405941.8943 573826.6452 448639.9211 628868.7649 540802.6086 340649.545 510707.3649 697147.6763 705000.2997 791721.4132 344572.4051 390638.489 425924.6101 530522.9494 810702.0684 666100.5113 526568.1164 350885.6048 721095.3983 752698.8196 314031.3569 515032.7932 512905.8669 737006.2892 599282.1813 689164.9812 747591.1446 795651.9032 338715.5462 796101.7041 433743.444 292904.519 532225.8711 758122.2273 809698.1911 870965.585 487828.1926 438086.6754 287153.3889 464346.258 448404.4841 598031.6039 516550.7805 267701.8597 681927.8366 347592.7566 568053.1052 792120.4455 521727.0028 410064.1202 281450.3663 567145.1226 567209.8987 624256.8232 666093.6418 242420.5133 255233.9022 631299.18 504193.1464 908965.0464 665582.1338 803280.554 664042.3977 445574.47 579464.5004 197326.6465 494053.4481 245017.8873 401486.8669 499170.7625 615994.8882 500031.0938 768828.2143 805918.1338 308050.2752 523066.0818 566900.5368 779154.0509 389305.9759 820568.7079 363646.4377 585980.8304 581935.3003 680950.8294 574030.7509 596697.9296 609716.0707 348107.9839 699254.1816 296074.1364 765185.1153 449695.1999 - - - - - 123.5027 283 4 123.5221_192.8 0 0 0 0 550456.2665 631484.4398 0 0 0 0 0 0 0 1909379.487 0 0 0 0 0 0 0 410947.0369 621964.0548 0 744864.8451 594327.2737 0 0 0 0 0 0 645933.4187 0 302519.3752 0 0 0 0 676403.8042 0 0 0 0 566399.1865 657965.9149 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 488444.5589 369156.6141 0 0 0 0 0 0 0 0 525312.5358 0 0 0 0 0 0 0 0 0 1012925.972 0 0 0 0 419624.5004 0 0 0 0 0 0 0 405232.8603 0 0 0 0 0 0 0 0 392394.7593 0 0 0 307563.9624 391680.123 432549.0477 655388.3916 0 0 0 0 0 0 0 0 441798.9885 0 0 0 550676.9732 544260.8897 0 0 0 238572.3207 843324.2778 829183.4697 633887.0597 917773.063 962810.9871 1197421.576 0 0 0 1960383.365 0 0 0 760254.3816 1013827.791 985705.3741 934723.6178 0 850822.9751 759644.9101 643921.9545 320689.6949 403199.1269 0 0 406535.7754 387065.3589 0 0 0 0 - - - - - 123.5221 192.8 4 123.549_70.2 721583.2408 1132550.432 719135.9837 390049.0221 0 0 0 0 0 0 0 1007908.56 0 0 0 0 0 0 0 0 168291.1362 0 1511379.315 0 0 0 0 1781584.927 0 467088.7317 0 0 0 0 0 0 674693.0123 0 0 565690.7375 0 0 0 0 0 0 216705.2976 204862.6083 1286272.946 767111.3703 0 168867.0469 0 0 0 0 1193987.005 0 0 0 0 413384.0842 0 0 0 0 665375.2566 0 601706.8853 0 0 0 0 0 0 0 2356198.527 0 0 0 0 0 223678.1334 0 0 0 0 0 0 0 283730.2682 0 0 0 0 105195.9294 707912.3762 1044615.984 436272.6961 434236.6611 0 0 0 0 0 0 0 0 0 0 1853072.787 0 0 0 0 0 0 0 0 0 0 0 0 0 467591.2387 0 0 0 0 0 1038989.78 0 256394.6161 0 0 0 0 0 0 0 0 0 231754.8516 222218.9033 995289.5325 364687.5304 199038.3156 0 0 0 0 627665.704 2939660.846 345627.4409 0 0 0 1334173.631 468234.7131 204278.3001 0 780376.8523 733641.4843 0 1460282.045 0 321174.417 0 0 0 447389.2211 0 0 977044.0881 0 0 579165.4295 301306.809 0 281660.7472 0 363042.6381 0 669984.9554 0 0 0 243562.7228 1105118.104 408361.2946 349642.997 C16635 5-Deoxy-5-fluorocytidine M+2H Unique InChIKey=YSNABXSEHNLERR-FIVUIVLSNA-N 123.549 70.2 4 123.5942_76.7 0 0 0 0 4460157.26 3505464.388 713806.6851 813830.3728 3424945.518 1408927.669 1780202.826 2718925.312 3099269.64 882492.1061 1463365.635 1737069.514 1549980.592 378921.8867 1143211.459 119179.3519 1296696.686 1350178.822 889932.2465 1414742.169 4092599.044 4505279.667 2206380.306 1309614.987 922427.5865 3301004.97 1738817.436 2443117.356 2389969.474 1085734.184 820093.0646 3908898.546 2113003.884 1378311.658 390513.6026 2661987.223 874196.7771 1757552.583 1139199.634 1098609.726 4585321.927 3523231.973 0 0 0 0 0 0 996373.3006 897760.3374 1594421.479 626132.3145 913193.8489 1070203.359 1424312.142 2549386.292 766949.9574 1052550.78 3289384.152 1768748.091 997147.8808 786659.8846 590045.2486 1256242.358 2450796.881 2461524.294 1031663.281 4787445.909 854259.8059 884778.7911 5207292.48 1780030.795 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1708062.985 391608.1223 672004.4691 0 577826.4893 3525285.561 0 2972479.211 366742.4464 2595301.31 421063.0502 2015045.102 446346.7634 270449.4997 894037.2099 1285064.751 1598382.61 2075729.462 1926477.764 - - - - - 123.9279 50.1 4 123.9408_36.4 1080634.397 0 0 0 263907.531 228820.2096 1556077.855 2183933.247 0 0 0 0 234185.3469 0 2111754.377 240183.2249 242721.3159 242202.8047 1332717.44 285076.3832 0 815284.2672 6356906.479 1528074.598 254036.9944 250376.5287 350856.3837 898267.6154 230322.0094 236371.9761 1251781.818 224225.437 231374.2014 1834246.194 235341.7162 350232.964 0 2376635.526 625439.74 1834437.003 1555824.174 3126210.356 2913893.48 3243803.272 3712306.686 1954685.164 0 0 284665.8876 0 0 0 668125.0479 656114.5182 851327.464 1328614.588 2371044.466 0 0 5596696.62 2131794.884 1453895.992 1303174.832 3438034.652 1783768.022 492045.6958 2471838.251 2645690.88 1771755.379 867198.5211 4007256 523207.1461 528005.4415 917373.9669 2802509.011 1941519.694 1463444.828 1793175.707 2992320.599 2082269.41 1132208.196 603101.6799 1100507.498 3755145.6 0 0 2938584.678 574881.5838 475407.6046 0 884471.3701 1065772.894 536988.4049 474923.2954 0 0 0 108353.9257 127697.5111 173889.1437 564021.3152 226066.9015 6281043.695 2002878.792 1323519.947 561545.8413 3649402.559 287171.8206 2063930.919 0 0 994613.7717 1109357.785 1424356.97 730822.2014 2173388.49 1001428.115 2850635.091 3076358.837 1018007.402 145843.7184 127272.6905 348064.8076 194676.2773 294804.4363 967494.1147 1142893.935 2444770.596 5999780.351 2239711.759 528529.1929 598182.1673 2193279.885 981200.4594 3270939.277 227405.4401 584870.6131 252678.9161 1094830.108 212411.0533 513609.7857 154469.4311 84929.30864 0 117009.8598 70586.73696 70934.64119 72326.99056 98844.12918 113197.3151 5919303.933 2617676.153 2017085.046 277202.0564 923742.4016 905770.0351 0 3979051.055 7326346.087 3702323.144 862726.5909 510685.3485 0 2926410.032 0 2364753.193 2412258.112 98601.69486 103837.8367 573616.4636 2414377.032 663896.7578 593539.5353 338025.2381 1952363.628 2566816.582 599886.5292 459010.9496 223287.1542 2033205.341 319255.2554 794294.4384 219059.5685 774043.7265 412516.0512 400691.7018 1409703.58 613733.1177 0 0 2416086.279 - - - - - 123.9408 36.4 4 123.9548_280.5 1155660.195 513313.882 329900.3465 0 510239.5681 732781.4258 1206378.507 886287.6818 594237.3553 1378165.7 1264166.222 474772.642 2002018.653 1118363.928 710718.6386 2072455.493 2095413.553 1667277.902 1166586.055 1085045.929 1340305.681 804155.047 1531535.223 1022086.519 996238.8965 1035144.214 1031156.722 2085674.609 1591879.35 1799610.676 1626024.527 1091553.751 1026808.95 1005286.039 587439.5188 1336534.411 1310430.686 937626.174 835519.7228 710896.8793 1028704.216 1289572.719 1379355.87 928002.8009 1323363.585 1757369.244 0 0 0 412189.1442 276967.0227 350730.0616 907271.6383 918583.7183 1237807.513 1340817.452 2467315.766 1402010.976 1624076.419 1135178.667 1555718.692 1353026.566 1223988.841 1345818.219 1139157.553 1151601.531 1208001.561 725542.038 1284780.925 592912.7281 1506757.044 1220139.285 1448117.704 1024565.492 1251962.787 1317630.447 1702271.172 964974.6275 1417286.768 900069.8439 1782287.239 1998054.474 1443512.17 1154539.912 845640.1155 1117210.738 936618.2088 1360356.311 1461902.232 892953.9248 1240695.887 1294903.167 1278355.457 1363906.166 148210.7207 209015.2201 459616.0744 205266.6596 0 167933.0986 809360.967 1280554.898 1052273.347 1408061.63 870731.1672 1205967.06 541235.4478 916508.2986 1149790.166 1746905.92 1411016.029 1851041.227 814342.3333 1744909.506 1381789.565 694456.163 1804374.566 1584579.902 1165361.19 1446576.332 1172507.208 726096.3472 1169734.582 1003153.131 1261578.909 1213092.58 1570909.764 1256469.528 1325126.523 1225621.799 2323348.23 1442921.525 1123104.276 1523166.772 1426976.126 1117851.796 1255587.733 1361147.835 1284169.869 839543.0961 1111869.516 1449953.064 719675.4899 423724.7086 298334.2833 134771.3186 223210.4514 129517.912 723660.9431 888056.6835 938513.4946 1426053.372 1481664.055 1075867.66 1076180.691 1045933.196 1718479.554 1886782.156 1395851.9 1139833.022 1355342.683 1289810.704 1345225.972 1388320.525 1382850.7 1018980.745 1523782.99 1233954.564 1250068.542 1613402.29 1393794.734 1424599.622 1551968.206 1514884.433 1042662.989 1298792.907 1102249.203 1383960.006 1033300.912 1504519.707 1407028.972 1279487.984 1625540.371 1490745.244 1851729.25 1551075.501 839325.3786 80893.81208 268671.5494 179435.5937 559544.9949 - - - - - 123.9548 280.5 4 123.9643_110.9 717835.7489 581114.1365 459418.134 398874.9316 762097.6078 392590.2872 760055.0202 922243.3718 685525.4313 844164.8583 735780.3111 583467.4995 1079774.711 965768.7692 537006.0353 1231040.557 1118352.423 882405.1724 688925.4879 504641.1147 482336.4607 741066.4809 147447.7256 925785.7766 434557.7327 491460.0547 302897.9017 778737.9457 711747.1048 826564.7569 445325.3937 1057351.343 695603.8989 932623.1069 827137.9528 907793.6745 305625.0644 825237.9851 786691.2421 585542.6858 1065979.706 589179.0839 501753.6745 564847.0551 430920.7914 785110.4711 352003.1299 471777.7038 190879.8088 0 540491.1665 0 1123073.304 417178.8866 1084839.374 1107522.938 1084590.973 1315305.492 687720.0243 661384.2509 1189232.324 1383272.633 441407.1838 1086035.297 362389.3729 790550.257 700484.3996 650827.3868 999638.5091 507402.4769 659881.4798 864047.4165 594987.6942 404311.8539 613125.8531 675588.0793 686161.0538 617714.7188 725129.3213 877221.6725 967043.25 720694.8165 677860.0324 426501.9872 714848.9582 525720.4738 726469.1143 273227.2013 569961.366 687581.7739 505249.2918 210026.5154 743026.1976 714598.6836 458641.8441 0 500765.3315 363577.3317 130706.6903 453927.6205 206546.2483 489747.636 1203726.775 536421.4761 769657.8887 613081.7054 777541.0806 692432.7061 958706.8192 755375.1109 1501598.038 797619.4591 969754.3939 479866.9878 908584.1078 853832.3196 778615.0554 806559.7255 779909.9414 763186.2754 311239.6731 432328.0125 861663.6035 807247.005 578700.4297 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900819.3011 1192288.653 1106985.125 555689.1339 1429500.001 1153911.631 985163.2251 1240438.421 1200967.326 1200939.065 1190234.666 1252127.269 1416611.803 0 708065.8856 2002657.886 1575934.349 1361374.939 1591109.138 1425055.077 1180796.695 1246418.712 1389123.647 2109862.127 1168065.947 901940.392 1405702.129 1375006.287 2028542.353 1616937.085 1145885.427 41771.12114 429183.8066 23330.57308 244620.4734 135787.421 296085.1704 1106322.113 853484.7318 1014497.436 929373.9535 1140317.405 1760323.77 1396294.214 641985.3131 641577.9288 1530793.776 1339268.217 1649945.063 1298829.231 1110103.016 1262161.719 1100773.168 1158748.211 1371566.345 1364841.416 1437850.662 942782.5211 1378063.686 1119950.467 1404521.555 1128959.739 1303703.862 1667218.417 2061275.413 2419516.731 1055400.378 1551173.394 1335937.29 1768015.627 1359443.33 1753304.925 1196085.484 1729090.433 1236615.831 1291105.836 1127626.718 885736.0416 1060799.114 435990.2966 198308.716 670490.8334 177371.3638 46682.29814 279028.9665 974615.1825 998767.1392 1433413.06 475547.7166 1435643.225 1364674.798 751166.1826 1971551.896 1534517.87 1061346.041 1259588.812 1361065.149 2096445.465 1806354.751 1772124.568 1161119.682 1177025.06 1726945.485 1107923.267 1425980.843 856650.6856 1315756.781 1141527.685 680000.1628 1164221.521 1238885.897 1615765.448 1498768.589 1651892.254 1705676.116 1126614.935 1704943.057 1579763.928 1733078.189 1452193.694 1264417.671 1299961.029 1157395.41 1894922.256 1692609.008 1141801.582 506161.5871 508647.9895 254984.3029 245516.5146 467802.5517 197921.0717 90677.10354 872774.8433 1411828.954 822005.536 1008965.93 1681947.656 1441311.372 979147.3063 1188336.717 1843165.404 1114504.829 1220871.281 1377135.16 1367010.675 1281797.004 1098930.431 1492154.307 515063.2994 1440099.529 1825448.68 1569237.435 1636437.995 665989.5851 1268728.184 1558424.761 1365378.105 2154308.145 1337157.867 1413208.336 999929.699 1406466.192 1250934.828 1637074.344 1569439.158 1229495.426 1345507.036 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1546718.761 1352901.873 1975242.784 1585195.372 1396863.532 1758219.743 1423316.607 797025.9725 1222296.586 1125645.11 1434197.424 2316974.378 1057748.172 1796955.421 1611054.386 1535455.639 998155.1149 1523950.619 1465535.764 1294564.089 1298708.018 1695242.79 3008584.253 1202092.788 1505299.316 1521008.93 2050836.952 1653422.726 1739381.103 2840540.914 2004965.293 1176441.715 874198.199 944282.5184 1383391.281 - - - - - 123.9644 15.2 4 124.016_121.1 0 627742.586 430457.6751 234432.6834 1822308.491 2198423.083 400060.7969 878564.093 249493.2701 1060455.047 1416794.64 1230064.437 1425000.948 1829110.559 747813.0209 2140207.142 1036270.643 502012.1771 1444049.045 788668.445 1417899.953 1920094.065 780534.1416 987621.4554 1508562.711 1519820.006 1177462.65 1472851.386 1246226.751 1907615.19 734544.5931 580120.6284 651075.4064 909450.1951 1234425.528 1511479.976 1057438.971 542129.7909 768131.3238 831199.9171 1018457.84 2301336.858 1506270.419 1229488.714 1746165.352 1797281.856 296101.4009 379341.3273 309868.5598 367684.5466 0 193115.9777 509536.3058 510499.8768 1339836.74 629735.5718 463424.9189 1623829.706 989175.5792 727452.7702 0 1604216.332 2803108.439 0 994821.1263 1281863.456 753010.3606 2220384.2 0 952503.9883 1524022.763 1587911.47 470363.0062 699589.7611 0 2328169.397 0 1011714.482 1542277.351 1441603.759 844239.0755 1303729.93 1156591.139 1251930.463 0 1336472.146 1642506.798 0 778433.578 1401103.668 872127.4913 783919.9101 1347517.643 898191.8974 0 0 806321.9938 312304.239 3273543.476 611248.848 250902.4331 424268.8601 1755077.532 851319.1131 1565256.498 574061.8829 1160928.693 1128087 1545551.552 935509.1464 925955.465 1063495.761 1284901.369 1564946.395 928192.6622 890986.5549 1063166.168 1213671.279 1355825.881 1002582.254 213983.8063 258711.741 1043157.731 624806.3745 1867300.398 1087639.254 1155281.406 1047453.929 2904580.998 1196510.849 1729345.587 1182957.151 1667937.865 851991.1771 1741087.044 837306.699 947620.5692 1016401.506 1098715.259 1272955.265 945563.6564 978527.1635 878598.0927 619781.3818 295102.392 398137.6681 551744.0738 380768.7325 324888.9838 384489.8345 1607252.09 706881.0244 655141.8392 630404.0344 1301039.096 1121433.339 1399700.611 2727958.731 721026.7119 1093532.029 1429662.405 2017847.178 1544309.455 0 0 1778972.473 1779024.314 374275.4539 334807.4969 1250785.253 1563048.99 1690760.673 723168.9059 1520935.611 1714687.371 981609.1088 1861438.566 0 1017542.778 1337028.714 933073.5737 949805.2563 835647.8418 856806.1564 1086848.143 899868.7763 886766.5272 1151877.023 591817.0417 438241.9297 422840.2281 C02634;C02635 3-Chloro-D-alanine;3-Chloro-L-alanine M+H;M+H Multiple NA;NA 124.016 121.1 3;3 124.0244_112.8 0 790547.4313 970636.5637 1022245.565 19359640.43 21903318.1 2928081.278 8784405.078 13242803.25 26864472.98 22884547.34 19723407.71 20404607.25 18340692.75 8355327.868 28150752.74 13290827.53 4063005.826 11810580.66 8292869.576 19292146.59 29696658.43 6552173.769 7302568.68 24414462.03 24937910.51 8816994.067 20411648.42 21276864.27 16258469.23 13353907.82 12460959.33 21640506.05 12285381.32 18270435.34 25340843.37 24080961.74 16942484.2 7938140.198 10548496.09 10817769.35 28247720.95 34974512.79 22125800.66 27677912.9 27145216.31 2924371.052 2720415.69 2593496.856 2466527.873 2450927.469 2363755.164 5476201.838 5621958.35 15720578.69 8513423.065 10391118.82 11737806.06 11142755.47 18239056.28 4838906.048 8186107.098 16614578.06 13999822.82 14350098.48 8912798.881 10930966.85 15560771.19 17637032.39 16216236.4 10410225.9 17635935.72 5883769.005 5496231.41 15592372.56 29708665.4 16612001.76 11426187.6 17325974.1 21363415.21 12500493.17 13950214.69 27047409.98 35170832.8 15781255.49 40474590.39 21708858.12 16224918.13 14934300.71 37170061.19 13208835.28 21594414.08 27901751.97 28342718.75 3847783.01 3279130.819 3003473.099 1726746.192 2461370.531 2260424.782 3860261.754 3771423.5 23829157.35 7505242.062 17722601.5 10030042.37 12913310.73 12840999.02 15907913.04 23332800.61 17069714.92 12339547.23 30125742.54 19857945.92 10137744.98 11515642.53 10316169.89 15501072.43 17439297.14 15191619.57 3767772.84 3380913.219 16832854.6 12486007.79 25586746.88 28841328.2 13976372.47 19407337.25 42964544.07 34424940.07 29759632.85 17821031.98 26457404.69 12672485.8 33398647.99 13725665.59 14496537.15 15281789.38 21986153.66 16480080.38 17837723.77 18428975.92 2979524.54 2682667.018 1946005.95 2298518.846 3253934.143 3242510.721 3395550.38 3674901.104 18838264.56 5221415.197 6318431.502 6039409.788 17440889.7 23021490.05 15930353.57 19802120.63 13262032.43 21572639.82 24529109.92 31564107.13 25658302.31 19378831.63 16018868.35 21663897.32 12855576.13 3856030.802 3699933.786 27265275.63 29180064.12 18962973.96 6033254.272 25138966.34 30100417.23 34756882.72 23169770.12 13941390.85 19533412.32 20593597.83 26892769.49 19679182.43 14851851.8 16270104.61 19320724.33 15539711.62 14573581.49 3775163.147 3522119.481 2808095.126 3173597.502 - - - - - 124.0244 112.8 4 124.037_105.2 2051713.733 7131076.31 5962803.012 8425197.289 23787301.83 1339033.508 4569414.719 1879847.93 1339922.103 1571471.77 22415269.93 0 20409295 1272258.855 1344682.051 1610919.143 10650503.99 1245788.193 2111212.735 1413219.89 8832609.687 26565011.34 1881421.819 2176611.898 24644939.08 20926501.54 7373677.749 8940246.183 1514957.86 10308010.63 9280932.945 2099318.817 21472225.06 8343394.009 9578948.929 22078752.82 17193533.95 8890621.162 1287470.943 1413224.792 1195393.616 31598201.04 35892694.31 21228097.12 14084680.45 11912305.97 6061420.979 8298987.122 9444935.836 8588107.736 7920348.313 7417485.485 14357187.41 16181337.47 13339294.57 20841396.79 13844705.54 9570055.226 7033488.468 3205670.093 5652928.714 13557412.17 1269679.575 5529012.167 705212.9169 17449067.53 8811317.774 18131693.68 804999.0998 10078139.44 13053018.02 419568.914 8850469.472 8595696.349 641207.8543 17381315.95 15075347.69 17329178.48 508730.1411 14930694.45 7466921.489 10866989.48 883879.229 19234494.43 9191763.943 20647186.3 960215.3862 1043730.542 9729525.793 845287.5827 22923829.12 867642.844 13964475.9 27852609.63 6958866.79 6231449.927 6987190.489 2485768.816 2947581.316 2931001.853 5715424.68 6265245.913 28710858.98 0 9000842.202 0 2184215.736 12410073.35 0 14082845.47 499262.5442 6617327.001 37925682.38 0 0 12150685.21 0 19652673.57 11875239.86 0 5889318.257 5341253.028 2123989.536 1633970.717 8854781.417 31264860.03 0 22713580.62 49384917.55 15045382.9 32519505.01 0 23604984.53 8832999.247 16533788.33 0 6904685.891 11188959.45 13821638.41 14582914.98 16296061.5 13639225.52 3135591.643 2714038.668 3246179.859 2834310.568 2739123.978 2418833.103 0 3967965.375 23449200.54 0 3506037.632 8815976.32 11044367.91 0 8063619.441 12649492.38 7691258.754 3622575.13 28995502.52 25077256 9231082.255 11482899.76 19845558.04 18255583.18 18082178.56 4044199.218 0 20893477.96 24651495.73 25622694.19 9704426.736 17294947.25 17928509.82 39575984.33 11083698.92 6669645.582 36563502.65 0 18599984.39 7641021.321 8070175.102 12454462.45 19164369.02 0 5321959.334 3356393.333 2756399.512 2850180.527 2302843.226 C00033;C00266 Acetate;Acetic acid;Ethanoic acid;Glycolaldehyde;Hydroxyacetaldehyde M+ACN+Na;M+ACN+Na Multiple InChIKey=QTBSBXVTEAMEQO-UHFFFAOYSA-N;InChIKey=WGCNASOHLSPBMP-UHFFFAOYSA-N 124.037 105.2 4;4 124.0394_194.5 646346.1368 0 0 0 0 0 0 0 0 0 0 0 0 0 1601309.432 0 0 0 0 0 0 0 0 3184401.764 0 0 2400459.332 3373462.569 0 0 0 0 0 3893996.032 0 4098336.078 0 0 0 0 0 0 0 0 0 0 2464705.788 3455013.067 1211369.764 2519894.507 1193992.551 1036957.701 3763249.987 0 4022729.251 3352079.588 0 2524009.923 0 0 0 1476156.547 0 2649077.13 0 0 0 0 0 0 3202058.756 0 0 0 2311442.475 0 0 0 2434133.776 0 0 1916388.717 0 0 1791141.802 6114904.35 0 0 3080188.212 0 0 2578786.611 0 0 0 2109137.177 0 2495622.556 525245.4432 0 3042209.224 0 0 2375533.872 2640948.405 0 0 1948014.823 0 2081697.4 0 0 0 0 0 0 0 0 0 0 3755164.278 0 0 1547443.978 4862570.608 0 3642124.394 0 0 2959999.286 0 0 0 0 0 3570544.95 5872091.641 0 0 466691.6591 0 701745.0059 1911508.551 3329054.11 2745102.48 3428584.9 567340.7972 0 1935535.133 3582760.246 0 4463148.063 1878582.241 0 1286933.113 0 0 1820806.959 3182419.365 0 0 0 0 0 0 0 0 3423687.098 0 0 0 1137635.894 2071648.256 0 0 0 0 0 0 3009853.514 0 4406595.404 3332658.145 2083182.513 0 0 0 0 0 0 2878592.848 C00253;C06813;C07446;C10164 Nicotinate;Nicotinic acid;Niacin;3-Pyridinecarboxylic acid;Nitrobenzene;Nitrobenzol;Isonicotinic acid;Picolinic acid;2-Pyridinecarboxylic acid M+H;M+H;M+H;M+H Multiple InChIKey=PVNIIMVLHYAWGP-UHFFFAOYSA-N;InChIKey=LQNUZADURLCDLV-UHFFFAOYSA-N;InChIKey=TWBYWOBDOCUKOW-UHFFFAOYSA-N;InChIKey=SIOXPEMLGUPBBT-UHFFFAOYSA-N 124.0394 194.5 3;3;3;3 124.0412_119.4 13261947.73 133508533.7 101852705.8 99959384.53 593614578.5 586585998.3 141151810.4 333439141.2 393004418.7 549439397.8 493689910 457056453.6 458955652.9 437377035.1 248154526.1 603175864 426594418.2 199685696 352237739.9 210429125.5 393131869.9 592230748.3 245144178 230745434.7 545874077 530427435.8 277915140.3 358198501.2 420410582.8 448934779.3 401684844.6 325917768 480270338.1 310407416.9 373093473.6 449692293.2 361129848.4 380016339.4 230013579.2 286615520.5 282427915.7 492840550.1 571729902.2 458375099.2 575719048.7 534883005.9 117536739.8 111407254.4 127827053.9 103160202.7 92613931.78 94591991.33 203690739.7 212590229.9 467756641.8 250890143.2 298186368.5 373645761.4 375027511.5 421547279.7 175040358.8 274809840.5 478035881.6 278406599.6 436689754.3 265854613.6 289210774.6 367676637.5 382175922 356008292.6 278298936.4 416575046.4 162149640.6 146220150.6 330046361.8 557166213.9 353529010 221399868.2 348680077.7 496906696.4 331412940.6 364197271.7 606284685.5 752202322.8 359788721.4 623271360.4 469235227.4 375422639.1 319706316.5 647107838.2 312091595.7 403255426.9 530358693.8 514137441.6 81661534.42 77461540.1 87359543.02 65958666.7 77393327.8 73802882.29 136426649.9 134875515.8 533606826.8 235709683.2 464031316 328525643.8 358416358.9 322474144.2 390159318.8 365737391.6 465956014.6 309224377.1 650626355.2 460727605.9 307186126.1 347284556.5 319915170.4 373226837 411189405.6 372388759.3 121834904.6 108652468.6 384835323.3 323517088.3 468731322.7 512126397.3 335485620.5 420894517.5 787741111.2 610817732.9 590524579.9 416958593.3 467965886.7 313656070.2 498612216.2 307013772.1 295553179.6 333942623.6 390601497.2 380433766 367391333 357302602.5 80857709.62 70261818.04 79376268.04 117628406.1 120467336.2 116190519.5 135168149.6 139844654.6 431260596.7 182046831.3 198055015.7 195827284.4 367480785.9 465787934.4 355163571.1 479761463.4 353689590.9 447186351.8 463837786.2 528856811 546788734 483030712.3 428577258.6 441589718.7 326485699.6 138481984.6 124733060.5 494362008 535841159.4 457925164 217689339.4 466788499.1 551021649.8 682885095.5 480629146.5 355033396.9 444974591 409348512.1 474466686.1 410934649.8 365181782 305116300.6 399288232.9 368707027.9 345097400.2 126987478.1 106577083 118826338.5 98608665.24 C00651;C03623 4-Methylene-L-glutamate;N-Methyl-2-oxoglutaramate M+H-2H2O;M+H-2H2O Multiple InChIKey=RCCMXKJGURLWPB-UHFFFAOYNA-N;NA 124.0412 119.4 4;4 124.0437_116.7 0 0 29446127.43 28451867.15 205836757.8 204755191.4 62718222.41 123100219 146892843.4 200479513.4 183315645.7 168261461.1 173709315.9 161533612.6 95996258.33 219939549.6 161916262.3 78956147.24 134923801.8 97304843.58 147141641.2 232182452.9 90373658.26 87478851.16 195989152.8 190526671.2 106598162.9 137591428.9 161512431 165874881.7 151462557.5 122432851.3 182386110 122495207.6 144173239.1 162585267.1 139897047.9 141697399.5 82513519.83 103569286.4 101564169.9 188126711 214968984 179053929.4 213475540.2 197646844.4 35827999.79 31570065.22 38059606.36 32949888.82 27742483.86 29196294.09 71201671.43 80371505.63 172874556.1 99299412.99 124395353.9 135399917.2 136859243.7 147761274 63411372.36 104480829.9 184811351.4 106361974.8 155627310.3 100109899.3 110391416.8 136187187.5 127548934.1 132268796.5 106096188.8 156153198.4 61415606.67 51438107.43 127548259.2 205466983.2 131165389.7 89991325.62 133430818.6 184519039.4 128174251.8 142878268.5 228484673.3 251442192 139951718.3 243448895.1 181254236.4 142154729.4 128156946.4 248755285.2 119015264.9 161017377.1 209864858.4 203803233.3 27713071.88 23937589.68 25465894.89 21119437.23 22331715.97 22971909.42 47109469.32 52497273.57 190879555.2 90835470.86 166736353.5 116896866.1 132193521.6 129276995.1 145745991.5 138623716.2 166019152.3 111503368 246592371.4 168643594.4 112502628.4 133622219.4 116597171.7 141974431.1 151904468.1 140159261.5 42848523.97 36697385.43 146447475.4 124499571.4 188228463.5 201405322.5 126257173.1 163987992.3 230687053.1 245314765.8 236597388.4 158061238.2 181207081.4 119363954.3 201652268.6 118821047 113271015.5 128906115.1 152814981.1 146759287.3 146276202.6 144084464.1 23200242.96 21824046.11 23515634.47 40355827.06 41053488.51 41208010.24 47855045.22 46807930.66 167831657.2 60250913.91 78550764.89 73550787.46 149617002 185538706.7 141213753 186043399 136167442.1 171631464.7 186914945.2 212591106.1 194751270.8 175420917.9 139292833.1 171628862.4 127966939.8 49200564.35 45797422.21 204240179.9 217515126.3 179043860.2 79482011.7 180943095.1 198831212.2 201498253.3 185282792.5 133956655.9 135533954.8 160141435.4 184938804.4 143250305.1 133489597.9 100675300.6 156355868.4 147107843.8 134445684.6 43741741.45 41814760.07 40851314.33 33466590.35 C03173 S-Methylthioglycolate;(Methylthio)acetic acid M+NH4 Unique InChIKey=HZYCAKGEXXKCDM-UHFFFAOYSA-N 124.0437 116.7 4 124.0474_53.3 3444976.195 1979428.039 1879009.15 2472718.979 1473730.802 2012202.762 701667.1293 978988.6613 725777.1829 2221617.99 1364944.986 1523275.939 2418081.138 1784476.31 2172519.468 3137578.031 4017159.839 2763639.694 1112253.245 2630104.13 2904340.456 906108.1771 1821333.417 616680.4811 2200780.487 1048171.965 1636146.289 1852322.158 2898826.228 0 1176233.445 1370858.038 1301856.105 607535.7416 1334318.747 736943.9973 2653508.297 1782862.378 2160575.319 1672010.519 4362550.406 1120127.915 1183302.224 4254940.749 839914.7344 837412.112 2482264.214 5207080.924 4051191.967 5200208.908 2416408.509 2396123.937 5887200.516 4397819.923 2203182.462 2009857.919 1946982.549 431406.8179 0 1862121.478 1179675.664 1544137.547 1283822.791 0 2004480.909 3389207.592 2083444.898 2048401.497 1544546.412 3077219.441 577070.7877 1063031.952 3331944.154 3744026.935 2600216.572 0 2505156.146 0 944918.3186 0 2858226.672 0 0 1713488.348 0 2482655.259 1748369.727 2272152.897 2439719.505 2679862.069 1734501.138 3037105.679 2312672.788 3062913.451 3019072.213 5236024.501 4186575.662 6155903.741 5754689.076 5473407.339 2148207.404 3611000.395 0 0 1459341.661 1338048.545 0 0 109196.6254 0 2467281.179 1524723.94 953813.6705 1172560.543 1391569.083 2954596.035 1536337.777 1791884.47 893659.7313 1761406.724 2635097.053 2752367.847 0 3285550.099 3718202.619 1501680.949 1182179.972 1433374.468 729325.4951 2946569.739 1410867.573 1039965.915 2306733.326 0 1482388.242 2565573.983 1607454.578 1170943.078 1469463.281 2215791.511 2562189.473 4425048.749 2532140.126 2578449.483 2529099.85 7664608.476 5748952.965 3725914.772 1496654.911 2238936.9 1948009.963 1826361.057 2778508.824 1300751.35 1782340.145 2245499.221 1108767.987 37494.22718 1986561.387 0 2617630.458 3162567.727 267146.6817 0 2187618.462 463196.9292 681092.3338 2146206.88 2056388.425 3489172.635 1840282.503 2362067.734 1706600.68 0 682946.0745 1139147.973 2395525.028 1806984.747 0 2406517.626 1335350.89 1316863.782 3246478.851 3541040.813 1653196.064 3226568.533 3093881.384 2112494.326 3845619.533 3229544.8 2491446.69 C00086;C19568;C20306 Urea;Carbamide;N-Nitrosomethanamine;Methyldiazohydroxide M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple InChIKey=XSQUKJJJFZCRTK-UHFFFAOYSA-N;NA;NA 124.0474 53.3 4;4;4 124.0587_251.9 995263.1633 1652232.168 1387028.054 1267928.41 1194804.881 1303329.399 0 1455240.34 715408.9105 922258.6018 308132.089 1022209.962 950966.1957 1361250.229 823484.5203 1504638.814 551825.9195 920337.4206 978789.1317 743271.4307 908831.0423 1144106.277 852294.0409 875486.4901 886236.7781 706586.2753 931620.0996 985669.2297 1255360.054 593416.278 1259177.609 822999.3714 965082.218 1189209.381 626970.5078 663072.7941 703526.7522 467999.5596 850735.481 965656.8897 829152.0696 894218.3303 591260.6118 1010768.623 770701.2213 711351.6934 991602.1116 506406.3574 822643.8687 1515425.506 1603591.016 865281.2945 896531.2687 1053400.124 1367247.885 1341604.135 788582.3705 1217470.42 1093489.717 311021.2304 900054.8222 732656.2852 948975.7711 691177.3643 566272.6453 944134.2723 903234.018 1202619.742 921293.7997 954164.2714 1082387.648 602465.2444 914488.7676 1002602.723 777626.3728 855189.1656 555910.516 936030.6279 535588.7795 1194754.042 828897.6793 675107.8847 1301282.547 1019198.323 565663.9053 650806.2048 425535.7296 777688.1721 648730.1437 576807.6143 802775.3976 636534.1936 600423.5529 809449.3953 511806.2801 831234.4873 593822.9212 987153.59 1185601.949 402321.5787 754940.1596 1223252.657 1085045.429 895399.5751 986883.0826 693661.675 1167976.13 932416.8546 1006178.458 891454.5741 1291776.087 953654.7422 566843.9089 950042.6733 1058561.412 1363044.984 886503.4326 1008169.319 760553.4933 984651.7029 458915.7572 556793.5201 987269.2594 599432.7014 529869.4699 1117100.551 768504.696 1503391.178 1163638.221 1144708.826 389858.044 1022044.755 609866.2069 850056.5442 454547.859 916016.887 755065.0092 695120.0891 423018.1456 464234.1032 589861.5146 598432.681 615204.7491 542017.2087 766682.7494 534469.7697 1101622.956 1668985.751 1111356.585 567950.9247 930307.8137 921156.1133 918854.688 779009.1737 878754.182 414720.338 723791.3091 990699.7996 969401.4905 766208.8722 582538.2236 910287.7585 547593.7202 0 0 744840.9307 1189532.571 696246.6803 422863.0776 639806.6943 1149595.488 1183318.225 1136187.678 1096966.815 1167330.46 1210160.134 671916.5153 653385.0324 1017946.714 1011535.55 632224.5673 687953.3071 1023103.072 538876.5124 544947.3298 660692.8926 856049.7227 768903.2238 870195.7789 1097618.377 433761.2749 C03137;C07672;C07829 N-Acetyl-D-tryptophan;Biguanide;Guanylguanidine;Mephobarbital M+2H;M+Na;M+2H Multiple NA;NA;InChIKey=ALARQZQTBTVLJV-UHFFFAOYSA-N 124.0587 251.9 4;4;4 124.0664_122 0 0 0 0 3103547.794 2951234.732 268965.1541 540812.5431 0 3530904.695 2189804.696 2689291.579 2415871.369 2537733.858 0 2831696.522 2187910.839 509387.533 2532939.67 1161414.34 1428922.234 3516331.513 162063.8738 607484.5807 3158320.121 2980428.991 0 2066125.373 1756666.548 2631393.353 0 1312965.264 1939069.989 0 1800688.035 3040378.032 2406751.602 0 737806.9645 1096914.153 1014001.292 1997164.008 1550413.201 2201978.517 3638161.316 2357671.201 0 0 0 0 0 0 251580.251 154256.6186 999342.9746 2531069.568 366938.8527 579945.7577 1133746.038 823329.1448 0 6254345.17 892122.2335 0 1087597.242 2328744.002 466000.6461 1938668.924 0 0 0 631204.2721 0 0 0 0 1544754.025 470879.7476 556165.1167 1059711.019 0 1172034.45 1985420.202 1657360.957 0 3131015.966 1992839.1 916243.277 492238.745 1875626.192 826838.2687 1060575.916 1324742.261 1573823.79 0 0 0 0 0 0 0 132777.3047 2268432.726 675059.8812 1830800.58 1192740.719 1156528.076 2153434.027 1950325.667 1431875.949 852340.4066 631137.2405 3128515.913 1941980.666 1042380.551 875963.8489 1010288.976 841013.535 1691836.987 1409387.404 0 0 1627535.312 1117562.631 1922662.835 1311216.885 986440.7652 1412864.565 3535671.012 1789943.945 1358650.463 884979.7784 1881943.457 783297.7075 1666763.602 933247.0272 755764.4556 1150680.404 1557628.543 1763686.225 1136709.121 1270598.222 0 0 0 1723593.58 864465.8484 1011657.929 603521.5623 592024.7913 1294057.739 1237674.205 838352.7365 762405.7724 879702.4574 1207700.357 1215235.721 1131996.276 1148358.601 997519.7358 1459815.778 1659126.154 941908.5663 0 10311609.66 1239162.521 1121475.754 670710.9475 677022.4627 1480375.591 1274758.234 1317157.032 0 1268462.137 1415095.713 1614251.181 1312773.345 0 1501619.975 1381708.442 1070427.305 1150940.799 1227907.908 1029612.054 1120180.801 960749.6953 872745.2793 0 0 0 0 - - - - - 124.0664 122 4 124.0758_18.9 10827861.01 4690818.669 6773659.806 8070921.297 4706739.259 5823660.213 0 1679939.905 8249202.736 0 0 12624397.67 7116122.511 0 0 0 0 926517.7861 0 0 2508715.601 0 296706.8474 0 3955201.962 4371964.544 10369173.92 2970715.334 0 0 3054610.282 0 2123326.309 0 3592380.337 0 0 0 0 0 1170478.173 0 0 0 3651700.14 3343261.789 5445897.347 4468476.908 5952997.842 12464221.11 9110226.457 9348594.539 6468317.175 6324736.942 0 0 0 0 5104011.021 0 0 0 0 840784.8685 0 0 2093380.682 0 8349639.641 0 0 0 5313160.661 4806447.212 0 5345174.524 0 4730547.947 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6480554.638 5962460.049 7085694.181 8606732.841 8236609.575 6295607.909 8341963.151 7131433.238 5182653.101 5371731.554 0 0 0 0 0 0 0 14206641.03 0 0 0 0 0 0 0 0 0 0 6034810.238 7100022.459 0 0 0 0 0 0 0 0 0 0 0 6700908.648 0 0 0 0 0 0 6002285.671 5628135.874 8790681.947 6208903.821 6951449.08 1317817.38 1827285.345 1618176.754 851632.9438 939947.194 218562.8914 226903.7508 229030.9137 365723.3254 344425.6361 238219.1412 244327.4211 239994.7473 228856.2281 234021.6428 228909.1886 219047.438 20514185.94 22673792.49 28974940.88 452376.2969 232888.9605 843059.7307 877499.3595 231398.5005 244540.7763 238907.6278 394145.6318 231054.1732 230835.1016 226442.9103 219740.9684 228089.0573 316343.6219 229627.434 217613.8055 227506.6599 240030.8949 1136835.694 407412.9952 908506.643 992844.652 1644443.652 1471354.091 1417075.288 1750670.154 C19191;C19326 ortho-Anisidine;o-Anisidine;para-Anisidine;1-Amino-4-methoxybenzene M+H;M+H Multiple NA;InChIKey=BHAAPTBBJKJZER-UHFFFAOYSA-N 124.0758 18.9 3;3 124.087_12.2 230412.9446 134011.0095 145882.9422 158101.8265 224685.2547 206920.0656 169800.8106 170301.3771 231268.1962 261902.2326 248168.9941 253016.4744 184545.7277 207530.3067 190306.1091 235322.6441 416321.0191 187097.0701 168178.5392 185507.1388 172467.1005 190821.4395 227098.0977 177674.1871 264280.275 322821.5964 161633.2106 263083.3446 219321.0379 255756.9353 208872.767 325549.4025 300731.6393 202788.6344 241849.3422 202047.9788 236990.6132 193411.8008 272278.4417 234104.6224 237518.5984 234737.7125 294196.8563 420428.8983 237909.8417 210566.7487 178779.0189 192134.3719 151642.6205 201353.7889 160853.9032 151010.2386 200250.5196 226626.6522 158069.4222 231001.2 259523.7984 220877.0572 256710.7309 236672.4932 243652.132 219642.4561 248767.8547 510232.7402 293198.1632 230032.5768 235671.1406 294867.7747 195980.3743 264613.4205 221302.9531 232229.1723 218861.9231 244340.2771 202401.1283 170708.7539 222277.7908 230242.6247 203116.6169 212225.3211 240188.2061 251892.0582 320578.9628 268210.3353 200978.437 159562.1294 244938.52 185208.2731 199713.1781 212298.2371 234087.7026 221155.8781 223510.3203 265870.8078 247877.119 148723.3266 155141.5948 164711.4582 193176.5861 156598.1069 202420.6821 286356.9004 308039.1884 180370.8884 329446.2545 233391.0366 251570.8931 200128.7934 327483.3294 207780.727 319717.3984 285182.1853 260556.0524 251783.6881 234971.2565 267114.6975 164465.5497 264459.6459 217316.3304 215153.6386 220423.5714 311263.6837 178442.1626 158195.6977 184955.7516 249320.2605 231841.2161 180204.7781 262994.5091 210097.5866 274811.1444 181183.5264 151002.4676 188067.3353 154482.0997 225796.6445 201887.609 264609.471 198921.5076 205874.8006 184962.2658 261694.3969 165407.9274 185721.705 208879.9868 187648.3241 162178.7481 183070.2739 197326.0498 202213.1435 190928.4829 190523.8919 191846.4702 184910.8201 195184.689 232703.0769 228505.6165 209412.8064 218797.4893 180487.2917 193260.9387 253820.2136 201053.7731 196102.9048 207373.3934 200154.301 231817.3197 489722.6064 509165.3763 237755.6644 285757.0741 218070.1398 229127.8181 209154.9653 245519.6974 220670.4943 213939.4256 210384.7392 282888.3638 210978.3679 218723.8858 206478.4929 207446.7683 216416.3455 197926.7646 229879.3973 244875.7805 254659.7971 207398.0803 238196.3714 261603.4475 C07837;C19261;C19262 Fomepizole;4-Methylpyrazole;2-Methylimidazole;4-Methylimidazole M+ACN+H;M+ACN+H;M+ACN+H Multiple InChIKey=RIKMMFOAQPJVMX-UHFFFAOYSA-N;NA;NA 124.087 12.2 4;4;4 124.087_89.5 8251980.889 25581148.31 24766107.01 18178972.87 4227934.074 4603818.521 646140.4512 565978.4088 15576492.25 3065089.34 3265502.923 5663793.826 8102508.291 3597663.201 2743587.67 3340187.111 4870202.03 1326789.515 3059292.709 1257363.066 7787940.512 547886.205 630774.3899 3439322.094 5658114.757 5547221.425 20879950.92 5805252.805 2132859.202 0 5339074.647 942492.0733 3881193.699 7346864.043 4895544.678 19806666.74 5032721.425 1940313.607 2217186.748 5138703.587 2461684.131 3948917.316 4491887.427 2369393.548 5609849.054 6383347.604 19413965.2 19025061.47 26924592.97 10419830.45 22342223.55 16837808.68 3886011.764 4210087.751 2957715.514 3546858.779 4579791.288 2078007.487 2297892.705 5557304.459 2632696.872 2809876.847 3245627.689 1691420.327 1737522.728 2056501.802 5738998.06 2513814.309 28525404.37 6427493.941 2903083.416 3414916.061 4648738.587 4199463.701 4909619.115 13008654.81 3857279.971 3108609.98 2872404.854 5465117.663 3521553.114 2663234.898 2290535.064 7423443.688 6172409.489 36627110.27 4737164.549 5179924.625 1959882.023 3880741.43 3620606.258 4857162.405 8054535.487 7194103.344 14729588.39 17356195.67 15408748.54 10838157.74 8990965.225 9053259.99 3222965.596 3348135.178 6365799.543 10798665.98 11509579.31 2589115.205 5903783.336 2956473.387 4107325.819 50563354.7 4048562.398 2385810.984 4639541.948 3711188.707 4329090.743 3516005.768 3961754.034 5033736.446 4788787.58 4300479.693 3913990.122 3369985.279 3897116.195 3465163.399 6345090.023 14097119.16 2416861.32 11789772.18 7108672.884 8728178.096 5533775.879 5662600.623 11346755.73 3801899.312 21518565.95 2901237.126 5681559.948 3395582.85 2734172.194 3386104.303 4746816.377 5538614.291 8330511.376 6628505.241 9609005.303 16904840.35 15113432.25 16427408.14 1875260.703 2718435.652 6906461.038 1340197.874 6892549.782 2168774.497 7574385.945 1041007.806 3146759.867 8354527.401 3462364.011 7945814.276 3632766.755 5318545.738 0 1749710.389 1097486.188 10145261.03 333215.0146 1214843.709 2508086.949 2692743.387 0 752163.5146 2967149.066 7399585.185 12860317.31 7421865.11 4373404.409 3563722.219 13517625.23 1281285.706 13638115.94 4140045.974 2800165.237 24642668.58 11125685.11 4017325.579 5627062.757 17656886.98 15255245.97 17081954.9 22606437.73 C07837;C19261;C19262 Fomepizole;4-Methylpyrazole;2-Methylimidazole;4-Methylimidazole M+ACN+H;M+ACN+H;M+ACN+H Multiple InChIKey=RIKMMFOAQPJVMX-UHFFFAOYSA-N;NA;NA 124.087 89.5 4;4;4 124.1121_12.9 8924.479197 0 0 0 1059289.273 1679665.262 646974.4338 0 0 0 0 0 148535.0395 117996.047 0 1861467.443 0 0 0 0 0 0 29494.19267 0 1454644.221 1530264.545 0 0 0 0 0 0 0 0 0 0 0 92621.01794 0 0 226337.0363 163981.0419 0 0 1271183.646 1757417.145 0 0 0 301068.9295 266809.0321 307124.1121 244054.7706 1436385.438 191198.7842 242113.0631 145500.9544 228342.3209 688223.3199 285460.3356 169311.5207 152620.9868 325415.8645 874114.5348 782803.0116 345385.0838 222135.9559 414900.0529 101658.724 152197.6762 128061.0819 186984.0826 143493.5155 207083.4502 99295.67777 166958.3342 134377.8758 196157.566 123704.4003 0 107984.7203 121846.8291 125761.7952 0 313386.3489 448704.4312 122387.7991 158618.3258 50847.64349 245989.2476 130821.8035 0 1332327.269 778995.8451 0 0 91079.24453 117626.8101 138567.9901 79418.34117 1354959.888 1200039.405 0 129059.5131 263955.2595 63939.28338 0 325626.9028 205323.2029 177202.7116 218690.2807 270307.9451 135172.178 140620.5993 135180.2971 63389.72203 355382.3772 0 51787.02545 112009.4101 1614989.182 868144.9419 96048.28091 102098.0228 171399.0798 1257463.239 136880.2329 225164.7528 301570.5268 118245.3837 0 0 23244.34113 191239.6148 242236.1684 28817.59355 61736.97841 203693.8017 317177.4604 163858.9762 830311.9812 50517.40171 65973.11709 10158.38708 0 148433.0682 147524.0882 151497.9849 359859.1333 250312.8203 138399.6907 152185.6789 154174.7618 149791.3795 197366.4288 149350.4086 161830.5608 158374.7472 180970.6365 135519.0604 142252.1825 0 0 0 153830.648 150543.2891 139529.334 407823.2118 608865.5597 192593.2169 164027.5885 151755.0252 0 145518.4622 0 144146.5429 147553.7946 0 150571.1277 140048.929 129597.4385 4110877.799 151319.9244 0 166700.6298 494403.6397 355015.5688 138452.4329 140947.5917 121299.7502 131894.9698 C00729;C02066;C06179;C06182;C10864;C11359;C12440 Tropine;3alpha-Tropanol;Pseudotropine;Hygrine;()-Hygrine;Pelletierine;Physoperuvine;(-)-Hygrine;Trachelanthamidine M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O Multiple NA;NA;NA;InChIKey=JEIZLWNUBXHADF-UHFFFAOYSA-N;InChIKey=BKWVNPXVPQOROM-MBPFSUDVNA-N;NA;NA 124.1121 12.9 2;2;2;2;2;2;2 124.2083_39.8 2257445.406 1429406.331 2472654.41 2411757.399 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2681623.463 2728151.453 2855170.421 2213380.286 2593096.299 2678149.014 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2547701.351 2470726.419 2258329.026 2162403.479 3200123.372 2800372.367 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2489625.198 2722186.827 2130303.004 2650912.729 2745839.555 3081178.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3009838.504 2861504.661 2755570.76 965329.5789 - - - - - 124.2083 39.8 4 124.2255_39.6 0 0 0 0 4478622.221 3966122.337 3281240.443 3219380.715 4446141.971 4353046.899 4360666.689 4044486.843 4517151.95 4545985.986 4158368.317 5090378.629 4101622.188 3586806.809 4858367.061 3918171.226 3253752.283 3305533.214 2208288.097 3563150.425 3849072.857 4172883.25 5202643.829 4358339.947 3510694.967 9150510.409 4417173.714 5504977.157 3210873.698 3692377.585 11623389.59 6076679.731 5936426.16 4083419.234 3397610.261 4621299.348 3188132.657 5013743.594 3717041.726 3840950.9 3395703.541 4067085.35 0 0 0 0 0 0 3361994.008 2125595.039 4771628.66 2802597.153 1041306.804 3354436.369 0 4046860.901 5985184.023 3496447.509 6381996.72 3515879.101 3528279.69 4467024.419 3851863.756 4694647.913 5824141.442 4667786.189 4379681.655 6444419.233 2023064.94 2585067.886 5346538.133 7635558.481 6185407.659 3281972.779 6133275.616 4211429.204 5405180.932 6764607.894 5450335.632 6284827.518 5268267.499 5121000.738 5042254.83 4311833.342 5002415.544 7181124.06 5074411.014 5721176.952 3254759.453 3295083.213 0 0 0 0 0 0 822432.1142 544714.1798 5068587.468 5067269.106 5475040.92 3095759.84 5357725.027 5688246.822 4389148.477 5844673.568 3712908.306 3602942.573 6947475.963 5380397.605 3963282.935 4909728.586 5123754.505 5796668.354 3718275.09 4989544.494 1134201.208 3032908.469 5224467.119 6086268.839 5780847.176 5351925.734 4972294.117 6114548.207 6522559.609 4431171.477 4620889.783 4505101.007 7911644.5 6438645.695 7609001.647 4567750.291 4142150.171 4408210.976 4610600.392 5802494.731 2998999.396 3361089.796 0 0 0 0 3176715.737 4730976.971 1736558.346 2124067.096 4877401.087 4364704.99 3136995.289 4043233.094 4145702.624 3467994.705 3069285.775 0 4416780.986 4294705.925 6110674.2 5972832.503 0 0 0 6092596.196 4244850.866 2195792.574 1763725.31 5085443.58 5547770.173 4527393.744 2892378.149 4641167.482 3932506.19 9340010.12 5879310.279 4073078.527 5869703.395 4526045.815 4690807.529 5524226.778 4433693.503 6701471.801 4481535.995 2699558.123 2595989.191 0 0 0 0 - - - - - 124.2255 39.6 4 124.5436_256.1 1967979.391 5443383.655 3944931.87 2599366.409 1445193.039 188908.1146 1948545.673 318884.982 508545.2134 376613.1451 312375.6597 324032.1271 387878.1542 575545.5545 482556.0071 641285.9819 385767.3805 306958.1349 451522.2676 401373.4476 652064.9347 398475.402 511355.9779 393337.3161 438717.3832 324463.6545 506414.7535 1046465.513 273824.9456 509880.7359 322706.8831 368835.1983 333176.4323 380005.9577 308556.7202 648813.148 379391.1574 309627.4379 1068419.232 879487.0403 355624.3958 355420.0431 398388.6436 424966.3439 589489.7968 443341.887 0 804776.5215 389267.1604 713893.4572 5362811.326 902709.3049 878799.6956 0 537509.1337 777150.6452 915693.8388 780174.9295 966607.9387 490233.0566 369208.5461 1106448.447 1108507.147 678035.4957 1123885.147 1154540.185 296486.4261 771980.364 718453.416 1001170.104 317555.0755 487101.7381 705553.9021 1335031.66 386068.3239 868309.5889 536079.3547 700167.2752 913862.8715 485618.442 1241830.717 1040707.459 803698.1531 649803.5283 625150.7527 772776.6677 585896.5442 464886.4568 623536.131 0 551848.295 0 876794.8927 766202.0376 995143.5492 708415.7374 910033.5537 1805789.922 954256.4701 0 1794007.954 144998.3304 738405.0764 615513.0424 1201667.271 706990.4432 1117003.459 1655498.1 0 1441697.232 878315.2894 0 210961.953 1046523.547 0 284549.8988 1811045.217 1353011.337 1621139.291 538961.8368 0 276269.4864 577030.8077 2433193.543 555438.4296 526658.6825 2298749.205 586133.1414 1039379.61 263043.069 906207.3089 913184.0977 2265454.484 1310700.489 1022849.056 0 846881.5724 1486026.361 0 827089.6559 394780.792 1106555.386 882132.7155 1498638.147 1572318.88 925313.5082 1603583.836 636629.003 1195132.433 309819.958 1113691.251 994535.5662 496496.0441 883239.7924 808242.6092 302164.4253 586616.5723 850996.7313 1502259.667 573696.5395 1265598.7 241460.2606 1269356.952 994488.1556 1198966.927 1275887.443 255764.1707 588034.4059 333403.5346 1917845.085 707238.7825 0 921190.0662 1566379.318 2257675.391 1495089.132 1394568.381 394922.6494 1196221.596 1258633.184 0 1030738.054 1200551.338 0 0 1079128.914 1002794.623 728729.2447 1024579.8 958579.1009 797202.3431 - - - - - 124.5436 256.1 4 124.9227_50.6 6857765.849 41036508.84 18107018.31 21539313.44 4584666.975 4524928.816 6576371.865 7049312.467 5423902.542 6776602.999 6889793.945 7772078.797 5249596.969 5569903.826 6135285.357 6917014.002 6107283.057 6724077.812 7340038.216 5873830.197 5938564.719 7602726.315 5324241.633 6271331.704 4790401.543 5169881.894 6530517.23 6294480.256 6490275.122 5939685.822 6978111.869 7256051.427 5861083.318 6448506.619 7496270.829 4653579.048 3192738.249 7177550.398 7930512.784 8180355.576 8285729.878 7013118.705 7846331.577 8197527.143 5674697.008 5456604.701 22664421.92 23925145.86 35428302.56 38370666.8 23408117.9 26607392.05 4417626.336 4419149.236 6958417.778 5789719.938 7070597.346 7789509.891 6780059.753 4115872.14 6859804.339 6071379.411 7985708.563 8356538.857 7966357.838 7084126.078 6973725.839 7030455.268 7108172.29 5564837.262 7653171.212 6954984.488 5269536.513 5275046.161 7565946.397 7588795.587 7810809.115 5515150.352 5037337.794 6172487.684 6228454.24 7951229.634 4117814.585 5267705.187 7039942.405 5108692.188 7188699.695 7866037.37 7416268.814 6941942.969 7290045.521 6291173.052 5369838.105 5158069.959 22161186.62 23814145.12 33775165.93 37191076.49 26134534 23155130.05 5512464.856 5577161.292 5688379.584 6304839.706 4653855.153 7634590.148 6735036.945 7493158.634 4833036.711 3638701.653 6344395.44 6696523.009 8043477.484 6484895.751 7538687.253 6475127.161 7027594.832 9095615.011 8628575.179 8753443.549 5669552.061 5852755.48 4633811.075 4968382.618 6439730.823 6393390.459 8070713.835 7617172.367 4903885.042 5088264.605 7110840.175 6158988.967 5822102.355 5105926.263 4488015.989 8250030.803 6857067.751 7847851.175 7107940.579 8418997.844 5982595.699 5911087.693 23768901.85 23607688.21 34570750.63 33410126.26 27570349.6 25258790.79 5359948.283 5606680.945 7161534.593 5555016.902 8340308.001 7336275.433 6430897.587 7209506.714 7109134.387 7022020.513 6878747.885 6389743.306 6199415.985 7819629.451 4323073.81 4836056.938 4763637.266 6131298.003 7529953.376 5839822.998 5408298.611 6788759.904 6505889.912 6649297.427 5875121.938 7007376.282 7433690.043 2599108.001 8645018.271 7109529.903 4117014.343 5901560.134 6547691.846 4464849.29 8652199.621 7216889.251 8105791.603 6163996.202 5815780.108 24559589.66 21821670.06 33774700.6 5746647.044 - - - - - 124.9227 50.6 4 124.9312_94.4 0 0 0 0 0 0 0 0 132732.6045 253318.3167 0 0 0 5497558.988 0 344004.7153 200942.0091 0 0 0 0 0 212241.5114 196927.8844 0 0 0 0 429667.3432 0 400131.7865 0 4027553.601 263037.7943 357388.3544 7717755.485 276516.9942 240242.2641 0 0 0 449310.3605 0 0 0 0 0 0 0 0 0 9758284.557 510200.7384 515521.6047 0 0 0 0 0 431388.4131 0 0 0 0 0 0 0 0 0 0 0 0 429034.768 0 447584.1561 0 0 0 0 410227.8111 0 0 464802.4025 504361.034 543057.7725 0 496592.8949 456460.7782 0 0 445961.6459 596815.7428 0 0 0 0 0 0 0 0 0 0 0 0 0 0 52427.43079 0 0 275155.6625 0 0 0 385660.7464 0 5402803.302 157789.3797 222551.4075 270369.7241 269403.7362 0 0 376025.9145 134714.8836 0 5216642.483 0 0 4963391.427 0 0 299942.3557 445316.645 0 869561.7663 109654.257 386449.377 225859.143 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1197191.526 254336.0458 0 0 0 0 0 0 833873.3964 499359.3878 0 0 0 0 437909.7977 176085.3216 854909.1928 1112484.493 435023.0723 0 633844.6562 0 0 1103739.413 584767.4205 0 0 0 0 0 0 0 0 0 - - - - - 124.9312 94.4 4 124.9564_275.3 1325395.651 1777727.913 972594.8107 1592520.04 744669.3747 3022438.987 2881268.824 3268092.408 1772702.029 1557163.99 2337973.276 4055326.234 2064433.49 2085269.699 3480183.877 1661552.682 2156119.858 2820734.954 3437471.667 3565709.109 2023558.647 4009739.764 3172312.89 3314861.412 3859271.47 2687963.867 3043455.632 1010199.283 2446081.532 2181483.244 976860.5896 4241173.996 2178135.033 1627592.166 1327720.574 1356995.781 0 3409728.491 3827652.382 1433018.582 1529214.06 4472533.957 1215362.597 2503526.582 698657.9103 1691982.321 1128461.458 1398692.064 1727089.91 2582211.071 2525335.106 4125879.679 4498303.715 1977466.373 3060265.912 2823871.01 2942126.815 1646399.646 2870045.485 2051939.144 2063871.55 4652130.249 4187872.241 1140250.02 1337929.979 1428530.846 1509272.352 3305653.245 1840722.76 3793010.891 1863661.559 3160501.111 1546892.054 1237303.074 1476024.498 1400909.462 1729472.78 1051576.675 879820.3492 1729428.285 2073077.706 2771314.738 1180585.396 1635472.397 4204709.71 2786544.174 1367471.591 1748552.521 1440310.436 2334678.479 1573983.506 1936663.431 2545141.725 917931.3234 875490.8083 1124767.106 1213761.401 2161295.21 1987183.674 1607715.599 1645054.949 1530961.257 2668923.26 3050446.391 1459574.107 2605795.038 6612841.175 4658958.145 3686701.754 1165323.12 3065423.471 2727573.675 2791696.691 1466353.197 558655.456 845562.8401 1596797.986 1488075.604 2325170.583 2231841.151 1486336.362 1268006.33 1649186.472 3033425.784 1011384.566 4312058.445 2434616.414 3330843.559 1945245.051 1524577.449 974662.4337 1086279.023 2082163.822 2224975.592 4759571.889 1701057.796 895188.4674 2701538.575 1679055.81 1665497.217 1779038.337 907172.9311 686265.3297 841018.7412 1019879.841 2022295.455 1370033.432 1206216.137 1486385.745 2832942.606 4929626.285 2541130.11 1940734.96 4604006.866 2831506.035 2268261.771 1804283.418 2916041.778 2962086.497 2269713.941 3123038.45 2234286.09 1765405.953 2958229.17 2200055.145 1367248.214 1656991.652 2044516.923 1385364.89 1460377.856 1229812.487 710942.3791 793689.8534 1510614.583 966361.9836 1435610.835 3849449.085 1721176.447 1886122.577 2659819.509 1586973.358 1328175.047 1916991.833 1066014.337 2122301.633 1401463.56 1167972.579 1840209.744 1847225.967 5686262.343 1992112.576 C18238 cis-Chlorobenzene dihydrodiol M+2H Unique NA 124.9564 275.3 4 124.9645_109.6 357869.3707 606916.435 366085.4722 0 786265.1437 331441.9955 595341.2751 907656.4208 498399.9595 548513.5414 335636.7229 329623.1264 328443.9898 844854.0706 0 0 0 505882.7565 578424.0898 430475.5844 310824.8758 757296.8865 406502.8309 485376.1461 534627.5886 584926.1858 385322.9836 475505.7364 0 0 0 282653.0448 227865.6764 455548.8037 617375.2098 543626.1407 549928.5979 698805.4188 577937.2564 771917.6246 658342.8939 728431.364 0 0 0 931515.333 0 243481.1838 0 0 0 0 1589222.313 1429323.35 1934637.275 0 0 224304.1203 1627699.527 414053.7484 891923.5557 1704503.276 1049429.747 1030076.625 617081.1494 607238.8421 805424.7337 645245.9394 575660.1121 749401.6765 605477.1974 416247.6247 800091.5825 505828.0334 470735.4852 257564.4202 0 0 0 0 0 0 0 797375.0678 248723.4779 1521050.279 198915.2553 326662.9108 393246.3652 239604.4265 1082466.182 235352.7151 190762.2671 203900.9854 0 0 0 46730.97724 1017754.869 0 579329.1479 482805.4739 2170370.018 397702.2083 344260.7283 439502.9883 332707.5244 476610.0078 585301.8403 0 0 172093.2925 0 0 0 0 242522.0406 372345.7244 865392.2603 613316.0949 404035.4342 438484.0625 760684.2912 384580.2806 189597.47 1406327.689 1224549.338 0 0 0 0 496368.6051 0 285342.3669 1181107.231 430722.3548 353611.6377 338588.377 224513.985 428242.679 324061.5479 385796.538 36896.97794 0 0 0 0 0 207508.4814 290060.6655 1282266.661 314617.7233 220221.2463 436375.4888 754349.8774 446723.3084 0 0 0 1556122.226 1247120.681 740051.6459 694862.6959 1379184.926 1608244.752 1312975.922 280179.271 286732.5744 301148.2011 0 0 0 0 0 0 807682.0155 1159723.105 173202.572 645613.5126 1541948.648 1536550.362 459853.5837 374753.4187 0 0 0 221145.5758 372819.2379 0 0 74105.23744 C19359 Chloramine 2M+Na Unique NA 124.9645 109.6 4 124.9999_38.3 1766746.96 4451571.714 8024601.953 9512790.44 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1208355.912 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9934176.461 9843449.23 9522622.503 6904867.239 9963117.41 10184730.65 405890.5933 0 0 772623.4084 0 0 0 0 0 2702107.384 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8745454.555 8270230.178 10128051.88 7803702.893 8685918.158 7919296.678 2591806.809 0 0 0 0 0 0 0 0 2845273.647 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1236741.36 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9440149.587 8704014.563 11168356.45 7705537.198 8916968.463 9722285.426 0 0 0 0 1728294.786 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1501881.241 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10241002.43 9234803.607 8731508.271 7832922.983 C03167 Phosphonoacetaldehyde;2-Phosphonoacetaldehyde;2-Oxoethylphosphonate M+H Unique NA 124.9999 38.3 3 125.0097_123.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1527626.47 264005.7808 0 1771225.014 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 778473.1473 0 0 0 0 0 0 0 0 0 1389011.723 0 225103.1376 0 889321.4399 2086499.582 0 0 877033.339 388781.1866 630071.2562 0 0 0 0 0 0 0 0 0 0 0 0 0 359721.0082 0 1254578.604 1334066.706 0 2468838.592 0 1616957.286 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2957434.845 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 607065.4421 0 0 0 0 0 0 0 625541.6117 0 0 0 0 0 618438.0658 0 0 0 0 0 763092.1865 955622.8688 882975.7777 748276.4149 0 0 0 0 0 713426.8644 C02924 Dimercaprol;23-Mercaptopropanol;23-Dimercapto-1-propanol;British anti-lewisite M+H Unique InChIKey=WQABCVAJNWAXTE-UHFFFAOYSA-N 125.0097 123.4 3 125.0124_117.7 0 142204.1864 200885.9696 230366.6216 2175549.303 2052035.443 498955.5179 896537.8014 1407123.044 1429339.365 1824210.408 1762442.459 1515028.097 1030711.528 809477.9667 2512189.926 2130643.541 442941.3167 562012.1357 1014103.477 1507605.733 2364620.264 736752.2184 533607.3038 1947877.14 1348874.211 387421.2981 1330325.973 1519278.096 1855318.251 1483886.64 1165336.478 1847558.202 947624.1243 1018594.778 1694690.06 901303.7418 1255690.305 557364.336 786968.5957 374235.0042 1952277.5 2259522.972 1701253.637 2078930.528 1921266.318 228541.9258 0 337829.7975 650194.3098 0 1149608.405 926729.82 711904.0687 0 875471.5046 936503.9465 1019673.713 0 1068955.319 0 1156788.299 1010932.636 1346740.899 1257086.159 1632185.336 951130.5343 962504.9987 0 928547.3304 2013877.845 1256411.119 686126.4112 669008.0312 938915.3044 1336955.846 0 845357.986 1026496.207 0 937295.6926 1057978.473 1608644.813 1443786.18 1265535.094 0 1518257.059 0 1041205.809 1301531.391 842851.1694 1047534.163 788190.0302 1227371.018 3268438.215 1316206.087 622254.1852 112231.1901 1370607.26 126436.7502 439626.9287 461498.4122 2200365.658 711952.9325 1667259.739 761120.3804 1139948.92 1048066.263 1429918.297 1034322.431 1751730.424 899557.5993 2378197.767 1605059.191 760257.1137 1333246.86 924591.5082 780115.7512 1048136.759 1561118.547 350668.4118 364345.0458 1383851.849 1098674.55 2008941.016 1884889.926 1108370.016 959001.3835 2211165.974 2784743.598 2284537.869 1617590.162 1953296.182 677237.9869 985981.1465 837411.0567 739607.9729 935358.0183 1576491.001 907585.0724 1493952.154 1486250.776 208562.9279 181099.5871 127589.4215 231825.3395 810490.5279 586538.5616 335312.1103 294221.7861 1989030.031 523289.3542 574726.354 425764.0175 1443277.825 1044441.792 1279939.225 1850532.151 1015335.151 1615504.304 1780228.567 1440204.345 1172881.29 1421012.515 0 1063918.068 1315279.814 252580.6606 269074.2953 1755545.274 1620796.385 1510038.343 652134.1599 1026000.722 1756527.941 2736345.146 1257098.095 1422314.654 2208323.664 1707088.606 1752063.408 1077391.725 1216736.784 824892.5799 1041478.01 1539688.087 1203219.632 806571.4084 217846.2999 0 0 C11007 Linuron M+2H Unique NA 125.0124 117.7 4 125.021_64.3 5960406.507 5772928.68 5431962.042 5470935.036 4970702.989 3843172.364 0 0 1807445.582 2999480.302 1323076.522 3246731.379 13111313.58 2055209.875 0 5820747.837 0 5216439.162 4702810.679 0 1449629.282 6562097.391 0 7621692.798 3838788.066 3899069.25 800574.6304 1979451.311 7200774.433 0 0 2107401.097 2454868.563 2169285.317 1205518.941 2696623.003 2987090.975 1223063.085 2791564.054 2657997.529 12945395.26 704043.194 0 3024891.578 4026436.594 1939341.792 5114071.216 5165016.096 5628324.399 4000011.806 3317903.086 3418480.634 3783274.787 5342015.627 0 633585.7078 1630711.051 0 0 1441648.264 2981866.925 0 9217159.479 1884203.274 0 0 2101477.429 3833692.378 2490543.847 4823470.539 1924878.122 0 2229576.592 1783404.6 1442141.014 4558868.773 7201381.549 0 7436473.656 2865472.658 1471329.358 17370968.18 1040456.408 2544392.191 2360213.48 3395877.189 0 0 7563560.141 11733939.71 2007490.89 2596803.455 1712948.146 1903442.223 3196251.161 3024032.566 4448134.856 4552903.524 4387914.52 3942759.008 1211778.501 2361443.417 3400977.524 1741678.787 1668842.838 9028247.466 753059.6925 13323444.3 2444743.532 2807987.531 2484196.972 0 6572156.938 2218645.221 0 2123885.334 4216979.112 2219360.343 1172281.017 3213163.072 574156.6386 4843789.656 8984843.237 632762.6181 6764118.378 1965874.376 0 2440332.278 2267724.38 0 4164053.668 1680590.701 2892914.489 3042887.93 1773796.819 1427552.386 0 12550841.33 11547542.62 1996006.603 2369873.93 2230503.595 4292143.011 3169941.427 5045810.454 4427696.326 6025400.756 5265674.454 2782358.59 477307.898 3152454.791 0 1397758.408 0 1967301.278 739421.049 4210187.715 0 0 2089324.933 2773169.247 3251770.404 8470824.455 0 0 2434318.003 672600.1095 8881229.075 1242800.237 373983.9461 700729.7794 11880833.28 1271561.913 4441197.573 2987703.492 2093180.841 2496922.286 1680012.4 4370957.968 4319937.004 1862407.522 4420879.792 5306793.304 7953159.954 940694.8559 1866849.762 1761662.282 5335680.491 4284528.306 5476691.074 11750961.16 - - - - - 125.021 64.3 4 125.0252_112 0 0 0 1392386.37 1704276.301 2032410.053 0 0 1428192.926 2519007.819 938170.169 549475.5111 1658351.244 2098604.774 1075699.274 2338461.478 0 1122453.203 1082396.827 934078.6888 1285428.5 1899452.269 684538.5292 1037165.168 819565.6177 2298596.261 1044090.898 943448.575 979293.7051 0 1544998.657 1254229.039 1074158.184 977823.852 1272197.644 1164523.201 672178.3863 816564.9397 752659.4572 1362337.439 709639.5772 1517179.392 2906461.268 2509422.977 1689754.774 1839240.551 477438.5521 146298.5222 0 0 0 0 0 1674468.195 0 782611.5007 798466.5442 0 0 1416702.212 0 624329.3851 1831500.526 692626.2821 1365098.767 1261338.159 854391.5679 1366780.093 1533255.322 1187646.642 1203399.672 1685265.975 359845.927 423905.465 894513.741 1188027.651 1387189.924 890547.7857 1033045.793 1539485.267 904308.4669 1455622.048 2055225.531 895675.7467 1466395.393 1702484.917 1732829.92 1499694.756 1144028.962 1739931.962 1009305.101 1335750.888 1344401.638 1105623.938 3321685.059 1003048.347 92643.45136 464337.9904 996381.7391 244956.6665 523236.88 382969.4732 2318873.467 735661.0748 740934.0044 1014876.458 1117885.684 1616809.133 1347626.728 1935437.116 1099895.538 1206320.138 2150848.804 1664487.269 1111150.164 1186648.509 916115.0377 1030689.814 779845.5476 1210899.959 462568.6302 405722.863 1218125.352 1238471.875 1603384.748 2689704.765 977726.6054 1342079.942 3812915.158 3109187.874 2107367.985 1167206.638 1866450.286 986587.4663 2732271.345 1074232.626 1106171.223 1159836.168 1331244.888 1325716.956 1570462.57 1485399.072 391806.5276 363704.9536 0 248259.0952 419167.2722 638448.2172 414211.3101 376579.768 1356891.132 728175.5292 672788.2015 726727.9156 1398855.439 1857811.246 944600.025 1196251.21 1262347.398 1759754.278 1720386.882 2848129.189 2192466.172 1377896.644 1052368.004 1677547.167 1141124.948 299841.8952 355457.922 2182671.803 1920695.264 1594719.302 793157.2283 2012802.391 2690847.695 3031722.688 2147028.631 1156590.689 2815411.931 1564259.57 2431139.521 1589856.163 1318593.34 1335298.453 1645571.731 1281959.036 1261099.782 377756.8511 396428.9599 405783.7927 325868.1011 C00322;C00846;C04287;C06891;C16159;C20781 2-Oxoadipate;2-Oxoadipic acid;3-Oxoadipate;3-Oxoadipic acid;3-Keto-adipate;3D-354-Trihydroxycyclohexane-12-dione;D-23-Diketo-4-deoxy-epi-inositol;(3R4S5R)-345-Trihydroxy-12-cyclohexanedione;354-Trihydroxycyclohexa-12-dione;D-23-Diketo 4-deoxy-epi-inositol;DKDI;2-Formylglutarate;24-Diketo-3-deoxy-L-fuconate;24-Diketo-3-deoxy-L-rhamnonate;24-Didehydro-3-deoxy-L-rhamnonate M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple InChIKey=FGSBNBBHOZHUBO-UHFFFAOYSA-N;InChIKey=RTGHRDFWYQHVFW-UHFFFAOYSA-N;NA;NA;NA;NA 125.0252 112 4;4;4;4;4;4 125.029_122.3 0 0 675582.3135 133361.7311 1343068.454 1177577.135 0 1115266.802 1908812.552 1444609.853 1490850.927 2118546.063 1245152.977 1271157.436 1107127.426 1906700.234 0 552896.6537 1465011.714 1345514.805 1279355.863 607076.62 425363.3457 739433.6018 1764967.668 1041161.406 643269.3788 1733323.762 931272.9065 0 982713.0377 928054.2277 266404.4762 320384.6026 1394844.066 0 1062068.337 1104402.555 863373.3299 717309.1274 531015.7845 2536080.816 0 2112618.925 1037282.708 1122497.245 268226.2059 824434.9435 946606.6831 692961.1386 0 0 803820.749 651440.5195 0 1128870.423 836043.9368 0 0 656376.5692 0 834715.8517 0 850921.8315 1135204.582 2233775.035 737222.2906 0 0 763518.7941 1205559.823 759947.1639 551130.8332 652610.7379 935015.097 997309.8077 907593.0622 0 1019966.188 1182457.127 834043.874 1015716.734 940258.9451 1223110.732 1199663.487 1696516.566 1317236.609 0 766514.2247 1572038.236 1344802.868 1239944.281 1192516.328 830684.6817 565515.0812 0 3474743.223 574098.7021 0 0 274439.051 207191.1969 0 1260288.736 1547068.639 729118.2295 1289412.368 0 0 1080115.293 1074978.069 1146130.158 1742243.687 1533391.511 1359574.349 480710.0764 1226996.161 0 945156.1112 1367243.266 238671.6726 0 1242512.324 1574207.413 1165286.775 1719947.242 792746.0634 1468880.615 2651208.231 1831258.567 1065969.583 1874724.351 2326878.339 1271082.387 1282238.737 1027164.081 1056778.586 986438.9699 1277421.022 1213245.657 1030024.802 375518.1879 0 0 0 908610.1914 0 1484504.715 393838.9512 400857.8243 2692276.413 0 0 592009.5113 1012780.618 378578.0518 0 209800.4892 0 1469206.499 1979809.957 1734496.825 904379.5084 1322667.643 0 0 809807.071 376308.3902 357038.9178 1559673.893 1655575.568 1814375.941 983225.4789 0 0 1339536.926 2504153.603 0 1165229.426 1146518.406 1843981.271 910152.0882 863822.833 874387.6449 0 1337117.67 649734.4948 627803.1239 0 0 0 C04621;C04622;C19558 (E)-2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide;(Z)-2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide;AF-2;Furylfuramide;2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide M+2H;M+2H;M+2H Multiple NA;NA;NA 125.029 122.3 4;4;4 125.0379_117.3 8177210.05 0 110138737.6 108711485.5 705521554.9 693687793.2 0 402834284.9 490940057.8 664358318 605847882.4 565072675.5 584585203.5 538803560.6 311257250.1 748418854.3 535299088 256328433.8 454248583.3 314970627 481904346.5 776378435.9 284336545.7 286159902.2 670814282.4 638952087.7 343660351.1 459672434.3 541564725.8 555092594.3 501654836.6 401767155.5 611521999.4 396037082.1 473554924.8 547488820.2 460562616.8 468494591.2 268651269.8 344619174.9 340394784.2 642803823.3 729060572.3 603046383.5 724601659.8 673538337.3 130408738.6 120890913.3 141325081.3 122980782.1 106325975.9 110090943 258750011.7 267882177.9 595100725.9 334369519.5 430387580 470261116.1 473474068.6 517400208.7 227788199.4 341659524.4 624815284.5 360584722.5 536059216.5 316905633.5 360038561.9 451405385.7 469856609.3 431938070.6 341275627.6 515192646.1 200784567.1 191846727.6 403430853.5 705253956.4 437447187.7 279832152.9 440874341.1 624908797.5 411285894.2 452935819.2 767411897.7 870747344.7 460340886 772236109 591085502.4 455509598.4 399723420.5 825911247.2 373059110.4 504112706.5 681606041 664265173.3 100548019.4 87481231.82 98952681.44 81273003.15 93722691.02 90753259.35 173401746.2 170074815 676876287 306234806 584450699.2 395775498.7 441708295.6 422491763 484648178 471146862.6 578001365.7 373688755.9 812554930.7 571930011.6 368296298.4 440599499.3 383131271.8 454598270.1 511992770.9 459794153.5 167239122.7 143509221.8 477293719.4 405870843.1 592309641.9 661454814 412740589.2 532070514.6 960754758.1 749494579.8 743974127.3 513154084.6 570387440.5 380341252.3 634220251.6 383510650.1 363484230.1 406716533.3 486332896.2 476681474.7 459006387.7 464678397.1 95023106.17 86309217.12 96029000.72 139685838.5 141045239.7 140810786.6 170951005.2 176320451.3 546348061.2 225341246.8 254279860.6 249602929 491752335 572980642.6 458441743.2 602228511.1 434615724.9 546918298.8 587095030.8 652330842.2 644187559.4 585849099.2 525261856 554051370.5 416311952.1 176349259.7 163980851.1 660992196 679431009.6 566774240.2 276539674.6 580676186.8 708306144.7 825084445.8 601796500.9 428491086.4 535019553.7 549783271.7 594685228.6 514745135.4 436080949.8 395898973.9 514374418.9 451440415.6 434689303.9 155448008 143291860.1 146205762.5 112870886 - - - - - 125.0379 117.3 4 125.0445_119.7 0 6649320.07 5149374.947 4887806.982 36325383.28 34816085.69 10287428.59 21328724.2 25674080.06 36325413.87 32366133.39 30295132.9 31989491.48 27910886.88 16794138.19 38947386.76 28543146.33 13300607.62 23647351.46 16614969.2 26000897.89 40831144.75 15280304.29 15936024.15 32524040.01 34407370.18 18893411.24 24166923.6 30506713.78 29960732.09 27487195.24 22292628.17 32318060.23 21626501.57 25267447.75 28525275.47 25107568.02 25721974.16 14953527.84 18346355.97 18165447.61 34195121.73 39019806.08 32360449.28 36150906.33 32473326.17 6178746.705 5298003.578 6173185.73 7488251.899 6863633.808 7002619.258 13586372.61 12577912.54 29970549.72 17432542.6 23684092.18 24059876.11 25084734.41 27823983.39 12705985.32 18351638.64 21745220.84 20645014.2 29603148.8 18815385.48 18032700.88 23955670.65 25847503.63 14957452.37 19578541.13 27301110.62 12118445.13 10618680.95 22223661.49 37567646.64 24914845.84 14149130.55 24088673.78 33796306.56 23936181.5 24573156.71 40386412.54 44490902.55 26771915.95 27399721.69 32694267.04 26083929.28 23464874.39 43558983.86 15478456.99 29490423.8 36115235.71 36338443.73 6324330.56 5652272.565 6130013.418 3652776.827 4144632.996 4056042.691 7975909.661 8358444.832 34710247.27 15402537.28 30347114.27 21583656.75 24132772.99 23750066.92 25871633 24476010.96 30390917.56 20714157.81 44790640.88 30066577.47 17703192.89 24513315.94 20716252.71 24460508 27301951.35 24725374.54 6942463.695 7127446.946 25715402.8 22173041.81 35632092.8 37167829.57 21777479.86 29101367.37 36426890.59 41884993.13 42036346 29161492.56 33503217.38 21120062.5 35010374.87 21030156.37 20731768.96 23522284.21 26814638.26 26128990.21 25429896.41 25445084.51 4242295.088 3841802.316 4269650.469 7591889.255 7546160.089 7455611.727 9983000.94 9875991.707 30916774.79 10941160.11 12964739.29 13151430.49 26434359.96 33761487.45 24381255.69 30222059.15 24772351 30816738.74 32801300.94 38469794.88 36313827.91 31637381.92 11576951.17 30763632.38 22266529.63 9866526.288 8127878.796 36264988.49 39441444.91 30917696.59 14228605.62 33031635.17 32319135.29 34515576.22 33397388.81 24616430.32 24142249.08 27764989.84 32791772.54 26921952.37 22391640.46 20851769.54 27965653.16 24362794.97 25581110.31 8151297.538 7591682.554 7709414.112 6526689.181 C00580 Dimethyl sulfide;Methyl sulfide;Methyl thioether 2M+H Unique InChIKey=QMMFVYPAHWMCMS-UHFFFAOYSA-N 125.0445 119.7 4 125.047_115.8 0 467282.1902 567678.8039 365614.8972 0 2958225.223 0 1790891.337 2258673.247 0 2445980.715 2451537.111 2429276.35 2405622.997 0 3269749.143 2349002.464 1266749.227 2037730.623 1342867.816 2091316.307 3262569.031 1132746.538 0 2720903.078 2913087.41 1383229.852 2094212.099 0 0 1827820.024 1824522.303 2528253.577 1725952.338 2188001.079 2548517.647 2316652.464 2208642.188 1156931.605 1569652.187 1556308.658 2711689.575 3232708.957 2479525.834 3181974.745 2930086.142 612492.4075 364996.1935 681129.4055 587364.7749 124338.6106 0 1119513.591 1158343.822 2264875.124 1311679.707 1884890.348 1847434.911 2271022.838 2263869.047 691271.5488 895183.5119 2883152.044 1488202.864 2458891.536 1434119.078 1615208.294 1717736.641 1905553.623 1629207.819 1246578.564 2002202.337 916875.7862 860712.4784 1728476.971 2787201.071 1813848.352 1376158.587 1781767.413 2924742.485 1847230.844 1975332.084 3601025.742 3427735.782 2265524.502 3440416.98 2443386.951 2056536.034 1718835.246 3486199.451 1610348.715 2597297.298 2801934.116 2769104.84 397557.7241 220326.2046 414542.7702 329052.8546 216943.3674 321332.4023 706541.155 705657.1059 2233379.417 1302082.03 2426694.638 1600087.761 0 1714632.041 2129920.933 1789550.855 2449304.422 1539438.261 3678896.824 2564871.036 1654490.921 2015981.694 1723012.395 2008357.553 2253100.193 1844787.208 586113.3154 591065.1054 1924993.423 1890487.117 2903871.152 3178423.455 1865122.429 2183129.338 3976088.694 3810649.933 3493905.355 1953714.049 2822386.41 1964511.78 2414285.904 1633240.302 1639149.986 1938890.551 2298041.101 2109242.263 1986839.072 2100941.675 288185.609 416814.4155 370154.523 614846.4234 604596.4361 570669.2899 787188.256 758779.6019 2222879.32 744562.4809 964919.3283 1159214.734 2150733.45 2647529.944 1841753.005 2423400.662 1839725.643 2641000.396 2776450.804 3122476.858 3221691.289 2232371.507 1226656.993 2811835.157 1309040.056 764537.9001 760357.6965 2888541.607 3195984.472 2386261.722 1149839.006 2442213.629 2961597.493 3326993.383 2831007.505 1990271.039 2238020.563 2101259.916 2712770.318 2382865.399 1920058.052 1543873.186 2051612.514 2304367.949 2039726.859 606200.2827 608248.968 591608.8542 607119.6487 C05832;C19175 5-Hydroxyindoleacetylglycine;Dimethylcarbamoyl chloride M+2H;M+NH4 Multiple InChIKey=LFUCRBSGQMAKCO-UHFFFAOYSA-N;NA 125.047 115.8 4;4 125.0597_109.5 637448.6047 469795.7354 338079.5064 816104.7755 496511.6369 530512.931 463244.6475 268344.1478 364090.7165 529865.2386 465584.0971 530560.6267 551463.4139 798548.2896 741325.986 894324.4716 525876.7483 584181.9024 639924.3279 240759.2405 357524.6909 192311.9039 279520.4118 242889.5627 65737.38001 523349.1363 307949.4288 437690.7399 369830.1907 426597.9435 1201750.742 128825.473 605151.2539 327122.5904 769845.4152 1018421.176 528941.8544 781503.0916 461338.9146 583223.7946 903238.0708 683212.9251 468122.7158 737510.3271 386118.0223 550163.5741 608563.0714 651730.5948 329982.238 542083.9026 291760.4984 558778.1564 1064190.239 507501.2624 532022.5476 623079.0446 357879.9968 215882.4441 367294.7268 369228.7928 1056345.781 815762.0527 780876.2504 757648.2153 372054.1921 784295.2667 498736.4251 853240.1644 544521.9077 339936.0611 565886.312 702744.9928 411622.1261 465850.4042 557819.2925 525567.5523 310196.0289 823713.9796 734761.1016 1019202.781 603607.6796 360701.0393 571512.0589 458191.4737 384093.1813 173494.1937 717778.2082 147118.3546 358402.8155 450455.2095 325941.2217 452630.3531 516798.3582 441690.3722 287916.6919 565481.1276 599222.5379 334344.8799 322785.3196 704579.9063 406272.0588 395007.1753 855759.8384 356906.1293 522526.2768 436977.2194 590526.9495 555366.7953 749040.0118 762330.2739 606151.5393 678596.7114 896625.264 525570.0117 602256.0959 612193.2544 583250.6979 519367.9454 362138.9522 877791.5509 349460.2915 438401.9107 348520.0121 505932.4437 168108.0937 330261.5905 446727.1616 901216.2623 337344.5392 1086568.006 1442861.291 267455.332 696639.3724 437064.9509 166557.2623 248204.7897 613034.4687 464052.6496 349885.9359 317342.6129 357841.3715 690195.7298 889134.9309 810528.8297 650625.4971 888202.1023 630047.2815 694991.0476 491012.9872 332336.135 431300.1026 807188.1732 520510.6814 693556.055 132304.8306 515952.0361 573304.0246 614150.0895 507689.075 781037.6256 311903.1033 212549.6879 544472.6021 756262.7763 1784638.832 532622.5103 482968.2572 445893.1705 514272.1475 433070.5115 320440.4322 329847.1772 975983.3021 707478.641 180366.2068 307048.3373 404626.0809 205946.6167 450208.674 365532.5315 237625.9207 238801.6323 938730.3325 541324.3897 207510.7236 454484.1801 473280.4782 679209.6374 608043.1258 692618.9241 450904.0665 C00727;C01502;C02323;C02923;C03351;C06730;C15572;C17467 Orcinol;5-Methyl-13-benzenediol;5-Methylresorcinol;35-Toluenediol;35-Dihydroxytoluene;o-Methoxyphenol;Guaiacol;Catechol monomethyl ether;Salicyl alcohol;Saligenin;2-Hydroxybenzyl alcohol;2-(Hydroxymethyl)phenol;23-Dihydroxytoluene;3-Methylcatechol;3-Hydroxybenzyl alcohol;3-Hydroxybenzenemethanol;4-Methylcatechol;34-Dihydroxytoluene;12-Dihydroxy-4-methylbenzene;4-Methyl-12-benzenediol;Guaiacol;p-Hydroxybenzyl alcohol;4-Hydroxybenzyl alcohol;p-Methylolphenol M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=LHGVFZTZFXWLCP-UHFFFAOYSA-N;InChIKey=CQRYARSYNCAZFO-UHFFFAOYSA-N;NA;InChIKey=PNRKIXSZTUCIJN-UHFFFAOYNA-N;InChIKey=ZBCATMYQYDCTIZ-UHFFFAOYSA-N;NA;InChIKey=BVJSUAQZOZWCKN-UHFFFAOYSA-N 125.0597 109.5 3;3;3;3;3;3;3;3 125.0597_270.4 1953383.396 1854616.098 1207452.44 1478718.539 1669558.588 1661983.244 949305.2196 1792291.225 586661.2452 1326948.237 1128719.7 634398.399 1143453.73 1016607.323 1864418.512 1582636.185 827737.733 1685180.619 1191376.14 1763287.304 1022941.494 1169986.508 1155588.846 930015.6863 945699.8689 498804.6949 1646978.198 1244791.134 1378711.935 859759.3613 816766.9676 1256123.875 1273841.736 1266212.508 1003365.475 1135498.538 885172.0692 921503.26 1335924.403 830264.8928 1500282.89 1385523.85 818983.3673 1152480.444 1580517.148 910713.349 1255401.258 1182208.85 909371.6123 1281863.171 1500798.021 1364785.497 1405175.97 1111848.606 1520893.357 925459.1345 1129842.904 1630438.195 1315562.649 1298756.795 904632.1963 936646.5915 1226064.628 3021622.169 1500746.231 1383254.082 1412883.412 1197152.454 1456478.05 1424270.124 857556.4525 1423671.268 1019854.308 1384391.554 1094435.446 1309425.261 1563240.129 1616583.825 1177832.605 1009291.329 1013338.036 865354.9356 1031218.668 1040985.171 1186565.216 1421649.55 888953.4563 1017914.091 1129354.17 813353.9631 1078321.67 1310253.084 925878.0883 1219891.533 1260927.201 1039437.468 1337505.252 1384709.276 1107055.068 1230241.086 1609930.991 1435684.075 694025.8284 1429300.222 1644887.295 1520305.213 1492327.151 1264150.573 727058.3896 1337355.288 1465305.42 1659598.133 1520552.432 1282195.53 1271669.651 1178173.997 1274780.325 1169036.796 1086279.615 1301008.229 1554054.042 1193054.727 1251569.84 1134745.515 1356808.312 1549516.834 1451770.664 1249923.556 1216736.107 1257393.698 1511566.887 1349880.622 1189553.949 1338829.373 635758.3969 1691675.286 995040.7928 1111475.937 1106973.354 1322646.527 1535927.371 1350658.521 1725115.725 1070087.998 1407972.853 1273602.163 1411116.546 1289688.313 579636.6527 1066390.634 1362185.002 1115915.556 1106297.441 984983.2391 1481230.219 1377690.444 1936715.694 1460473.062 1048670.582 1376167.932 1331376.311 1501379.743 882956.4734 973876.9275 1722486.568 1076631.162 1604071.684 1546492.337 1137276.649 1345756.762 1640859.56 1233555.986 1472558.659 1386444.886 1363287.292 968361.2538 1145572.333 674065.6412 1319707.241 1340109.11 1222400.05 1174831.588 1510878.549 1215303.794 1114714.545 1497860.651 900257.3595 963905.1089 1131232.003 841857.1022 1405180.122 C00727;C01502;C02323;C02923;C03351;C06730;C15572;C17467 Orcinol;5-Methyl-13-benzenediol;5-Methylresorcinol;35-Toluenediol;35-Dihydroxytoluene;o-Methoxyphenol;Guaiacol;Catechol monomethyl ether;Salicyl alcohol;Saligenin;2-Hydroxybenzyl alcohol;2-(Hydroxymethyl)phenol;23-Dihydroxytoluene;3-Methylcatechol;3-Hydroxybenzyl alcohol;3-Hydroxybenzenemethanol;4-Methylcatechol;34-Dihydroxytoluene;12-Dihydroxy-4-methylbenzene;4-Methyl-12-benzenediol;Guaiacol;p-Hydroxybenzyl alcohol;4-Hydroxybenzyl alcohol;p-Methylolphenol M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=LHGVFZTZFXWLCP-UHFFFAOYSA-N;InChIKey=CQRYARSYNCAZFO-UHFFFAOYSA-N;NA;InChIKey=PNRKIXSZTUCIJN-UHFFFAOYNA-N;InChIKey=ZBCATMYQYDCTIZ-UHFFFAOYSA-N;NA;InChIKey=BVJSUAQZOZWCKN-UHFFFAOYSA-N 125.0597 270.4 3;3;3;3;3;3;3;3 125.0598_12.2 459961.0963 356073.8279 291191.3939 279710.0404 226776.6235 302509.697 203635.2775 286398.052 278954.6161 272899.6357 283463.5679 308993.7904 310900.6785 309407.104 966574.6062 318065.6227 289471.5713 282655.2681 283102.7085 267654.4297 266932.2896 280770.078 259168.8622 266254.1773 244116.2015 283372.3524 271090.9149 317666.2127 297939.4434 303218.7762 293415.5348 296869.7154 290540.6673 253736.1694 284420.1718 277096.6011 268558.1581 265846.1302 185635.9145 242975.6921 234489.282 310537.9231 296919.8523 251711.3121 288044.5652 258766.5029 267386.6817 207031.7375 233836.2381 264662.3576 282539.871 403696.2995 459214.9891 398990.2668 309855.5391 393467.418 317471.64 357257.2803 272597.6481 369479.8887 326850.2084 369461.8518 256496.4519 268717.1277 495125.9066 362319.2207 368349.3586 342797.4463 278935.0583 344275.1876 263780.8018 294263.2425 283923.5625 354930.8362 317716.4272 267161.4411 422551.0289 258678.2783 291939.6972 246753.2796 271316.3807 404106.318 307244.691 224210.3165 259565.9538 266327.8764 224199.3655 255594.6045 272721.33 276304.8849 282155.2975 265981.3094 268266.5262 350539.8059 295048.4938 187308.011 267031.9615 188472.6831 177986.6641 236387.9645 326763.9289 326281.2129 212076.3016 146927.0537 249031.0918 278645.3022 269280.4299 176612.7098 352076.7465 427192.6586 382377.9341 404328.2276 401242.3263 293175.3267 369633.1342 326081.5316 183572.2462 264180.3116 298786.5559 314877.3924 380811.6262 343432.2841 176792.2398 163436.4883 297143.3066 319121.0792 361743.8887 408497.7208 338833.6592 262327.3053 417606.1217 230007.3209 350949.188 255081.9864 215785.9781 263350.4432 225294.6577 272570.5924 240190.154 236106.7619 395467.1385 471901.1308 256666.6137 310123.5106 305176.3593 193453.9571 278760.808 258257.8212 236367.5236 291872.8827 287069.4846 293651.2129 256734.1384 291469.9066 260651.1182 262567.7594 316206.8898 304008.7017 294964.1977 291831.1956 303510.0712 268481.2 274920.7394 242906.272 266297.3084 260447.2065 279231.3239 214612.3053 302962.3209 265149.4566 318066.3323 315649.4448 259350.4133 273602.9073 252572.2059 287494.4354 270828.2856 238528.471 193663.6857 257556.8948 256885.3756 978744.5932 319054.868 346340.9096 274042.7233 300219.6918 282140.3786 255148.4094 242148.4701 263456.1166 251856.0911 C00727;C01502;C02323;C02923;C03351;C06730;C15572;C17467 Orcinol;5-Methyl-13-benzenediol;5-Methylresorcinol;35-Toluenediol;35-Dihydroxytoluene;o-Methoxyphenol;Guaiacol;Catechol monomethyl ether;Salicyl alcohol;Saligenin;2-Hydroxybenzyl alcohol;2-(Hydroxymethyl)phenol;23-Dihydroxytoluene;3-Methylcatechol;3-Hydroxybenzyl alcohol;3-Hydroxybenzenemethanol;4-Methylcatechol;34-Dihydroxytoluene;12-Dihydroxy-4-methylbenzene;4-Methyl-12-benzenediol;Guaiacol;p-Hydroxybenzyl alcohol;4-Hydroxybenzyl alcohol;p-Methylolphenol M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=LHGVFZTZFXWLCP-UHFFFAOYSA-N;InChIKey=CQRYARSYNCAZFO-UHFFFAOYSA-N;NA;InChIKey=PNRKIXSZTUCIJN-UHFFFAOYNA-N;InChIKey=ZBCATMYQYDCTIZ-UHFFFAOYSA-N;NA;InChIKey=BVJSUAQZOZWCKN-UHFFFAOYSA-N 125.0598 12.2 3;3;3;3;3;3;3;3 125.0634_118.2 0 90116.23203 158270.0576 259031.4041 2258363.125 2157819.419 434062.6384 1148371.89 1314073.813 2107568.98 1977522.812 1670249.125 1685752.022 1695272.242 1014230.712 2401046.607 1334158.649 547451.642 816200.4921 836232.9819 1495832.184 2404682.822 794773.9802 427202.5379 1966132.979 2003776.895 652318.9155 1059940.781 1335731.823 0 1501098.816 951275.3573 1696264.573 1186138.973 1141161.045 1096340.994 1127825.18 1301413.405 673230.0872 773076.2218 630653.9083 2024497.998 2264090.092 1623419.919 2163000.814 1841362.681 188903.9736 223779.16 332067.2463 452141.9284 0 0 847069.5245 641276.3458 1242484.538 777153.8456 825581.9533 916188.5435 704253.0367 923927.6806 0 1154141.656 1984136.466 0 1447134.521 1796218.084 760732.5774 1280662.056 0 884993.1935 3332290.351 889911.1995 585222.2864 504448.0009 956539.4843 1505350.227 1042069.74 807954.4641 912407.626 942889.8422 783993.3873 1098037.656 1148499.831 1993050.42 1298006.909 2252404.743 1032253.355 0 846508.8312 1718595.108 953527.9662 1326365.862 1330552.197 1193300.77 0 0 461562.7091 275720.304 146386.6772 807809.9024 436121.1425 463322.9499 2211520.856 640201.4722 1735697.964 1259313.438 1183581.952 1310774.23 1230179.019 1407068.518 1742734.687 726231.9217 2123021.04 1368068.345 772084.4108 1233070.252 628728.7454 890805.6921 787786.7817 1398937.979 390829.5569 282542.2516 1078051.233 865759.686 1798293.77 2160768.785 1011077.965 1551559.894 2795498.235 3105434.191 2507096.511 1272484.242 1549885.233 771603.2705 768385.6675 665773.6226 822112.7588 1194033.856 853752.3995 1399349.418 1493053.964 1398132.846 198055.6588 0 0 427295.6757 1545977.309 2140235.729 484388.0619 492465.2491 1481392.738 0 688386.6675 699213.3654 1025214.995 1697125.595 884976.8427 1618476.034 1310641.123 1630535.393 1155329.092 1579751.441 1498515.403 1385573.042 0 1392658.122 1371857.935 454699.9955 409150.3756 1520409.513 2144156.204 1974991.766 560706.8836 1419766.744 1805439.565 1119903.208 1876354.309 1495028.086 771789.7709 749058.4365 1569455.401 1246313.889 1299614.629 665066.1751 1352743.385 1461341.226 1086032.535 359770.1096 374360.1623 905728.28 467810.9195 C00503;C16884 Erythritol;Erythrol;Phycitol;Phycite;Erythrite;D-Threitol M_[+3];M_[+3] Multiple InChIKey=UNXHWFMMPAWVPI-ZXZARUISSA-N;InChIKey=UNXHWFMMPAWVPI-QWWZWVQMSA-N 125.0634 118.2 2;2 125.0709_249 1013597.579 1578031.05 1616315.814 865999.6062 996039.1209 913439.7154 1032871.251 962280.0573 1447138.224 932633.4967 631530.2295 973742.493 1949304.583 1649990.406 1356397.998 1762173.09 1642130.491 847292.327 1347208.864 1101767.563 876997.0158 1335721.803 1297487.435 1190031.181 651375.4482 1586219.404 1621153.346 938586.6328 1704913.885 343175.3784 793314.3629 1100648.522 1140251.051 803326.7417 1594698.972 1694530.974 1626010.636 1231480.356 737357.747 928304.8022 819857.2177 1163717.117 582617.1558 1031130.553 552632.4204 582643.4996 1003127.906 447691.1443 1187263.932 766674.2501 1200851.946 1495191.253 1366031.53 1330774.555 1249593.669 1523186.475 1253786.066 521117.5041 1210698.215 1212296.104 733997.0113 1120552.115 1064390.066 1669449.875 1326306.719 1189512.489 1489183.309 909255.7266 1467509.266 893278.5658 1476997.552 703725.7307 1213951.341 806029.7822 804365.4222 962965.7664 1084800.307 1090490.237 1522963.17 1088837.607 1378664.765 825300.473 996686.1083 1433525.651 1145945.009 1189399.967 1296667.991 1694029.488 942358.7218 1243249.464 969828.2646 1351618.372 1188216.104 1631243.885 1762224.803 701934.5127 1123360.804 606968.6255 1191521.243 1080933.85 777839.7559 811937.6735 1065051.405 1032708.515 991527.415 982765.7209 1095459.009 1082883.957 1549772.203 798580.2345 1444650.485 1572796.078 1723439.589 1424129.213 1308539.371 1946787.136 308322.7603 1430323.163 1148209.433 1469294.624 1124435.915 1050871.599 805944.6623 1387425.293 879236.6938 1220718.044 1695453.247 1186369.901 1601488.291 787416.9242 1364182.557 1075456.456 1288527.511 1439846.219 652030.6378 1862237.012 1265435.393 772465.0713 1735603.458 1512270.732 703880.4556 1716951.986 348960.3256 742461.7576 1246630.545 1645851.731 1009141.768 1459250.965 1605337.824 1616092.544 1530094.787 1837590.006 1470526.333 2067732.82 1011654.615 1800299.208 1813957.025 1054748.457 1698280.084 1042765.662 1654516.611 1614022.233 931968.2676 1442966.596 706471.2911 1590922.5 2069442.488 1363078.982 1209341.452 875621.3473 706369.8701 910475.2066 1038359.518 513659.2765 820208.0041 842293.8424 770726.214 857394.8612 745372.2259 503091.6501 785596.0433 569851.5456 688096.1382 691450.9052 809961.0192 568171.1698 521552.4754 727563.0777 633950.2424 714963.2518 719665.1542 C03007;C05827 1-(1-Oxopropyl)-1H-imidazole;N-Propanoylimidazole;N-Propionylimidazole;Methylimidazole acetaldehyde;1-Methylimidazole-4-acetaldehyde;Methylimidazoleacetaldehyde M+H;M+H Multiple NA;InChIKey=GCQHUBANENYTLB-UHFFFAOYSA-N 125.0709 249 3;3 125.071_102.2 919997.3861 1610292.615 931090.7468 1432812.143 568061.2329 489888.0609 685982.0019 830797.5949 1496032.034 672495.3085 734440.9556 1112728.397 791084.7231 613312.4115 589625.3626 1077721.411 305853.3842 373903.7784 467802.5599 629631.5519 746877.272 762594.2619 299201.8993 1045076.973 567518.6817 332668.414 1189609.593 580349.536 1031230.96 1005133.216 914431.2498 669751.0291 433616.42 1048574.618 688199.4919 579358.2657 1008704.128 744459.0652 684309.7721 707670.5022 774713.8643 696692.1535 840618.928 675034.6842 382117.6529 550650.0944 1505053.702 1715958.575 1375074.654 2096806.936 600294.3783 760594.8516 761267.5514 780425.0608 541720.4834 1091836.667 616931.8077 687827.1783 963052.9777 958333.0718 1133424.425 1039519.357 708546.0822 811372.1582 489114.0731 640124.2696 836182.921 444836.1388 1976740.722 562872.4157 816226.6456 465002.1786 940302.4747 530038.6851 766343.849 957724.9628 868652.3678 786340.0005 670349.0299 847624.4248 817896.8684 615718.082 279613.2643 398268.4499 431544.1395 839470.1986 507291.0898 689751.6106 647171.9369 582363.0558 552112.9576 715456.2604 838235.7042 870533.601 1133507.5 1564269.214 1461807.837 976858.404 1578367.934 1474945.264 827856.4149 722179.9633 640438.4353 751228.5809 371917.3508 658810.1707 632612.5571 233800.1027 638055.8556 2597976.231 574949.598 690330.4504 949491.5856 1032602.754 617101.8477 553318.1936 649961.331 145771.5929 448841.3834 754618.904 815423.8693 823078.2642 537592.9443 642563.0477 520616.089 784102.1689 810938.5766 957318.2061 965609.5393 1350405.268 766562.9817 735030.8244 276493.5272 706314.0382 288779.4581 668594.3743 597631.4309 670061.6337 836813.2669 692547.1144 587082.2332 764731.5985 1210051.313 1598841.268 1325366.838 1547988.92 1177877.665 1349892.081 755267.2284 821733.6669 692713.4337 580790.5723 754808.2143 848741.3326 664284.2275 719697.4471 856317.6703 837565.4427 669087.6393 742504.2322 1129007.3 1140384.835 880858.0853 500972.437 966967.1185 678617.8937 636528.1084 778133.3445 834420.4948 627349.4307 761307.3723 1136533.928 598325.3102 499100.5015 1210894.205 0 606968.0038 578364.0115 560448.0312 976664.1413 1362009.251 932718.0551 898436.7203 1182144.692 675960.8236 590921.7542 560556.2704 850945.001 632836.3525 723345.9074 1936997.122 C03007;C05827 1-(1-Oxopropyl)-1H-imidazole;N-Propanoylimidazole;N-Propionylimidazole;Methylimidazole acetaldehyde;1-Methylimidazole-4-acetaldehyde;Methylimidazoleacetaldehyde M+H;M+H Multiple NA;InChIKey=GCQHUBANENYTLB-UHFFFAOYSA-N 125.071 102.2 3;3 125.071_19.9 3581774.79 3769759.693 2943483.244 3127712.998 3770109.237 2341734.099 666426.9767 295532.8368 339846.0337 1651334.52 305717.5443 4532959.062 421050.385 406094.3192 511112.5991 1024991.061 456311.3346 1061168.418 355630.4087 416815.68 1480171.078 331351.6337 746759.5235 1440001.641 4416350.463 3411316.13 3050452.961 503569.7187 1050203.167 392736.3509 299318.8282 321678.9057 979067.2721 250033.5619 2730541.196 269712.9038 438235.6258 5218566.88 1398912.634 55761.76462 5145055.349 1654055.904 2358947.493 848326.0142 3042089.838 4245442.932 3781578.718 3269450.507 4679424.117 3279009.218 2716444.105 3169315.238 2879509.179 2868583.422 894601.1978 1158777.837 958639.0501 827668.4546 736077.0707 1234792.744 769886.3149 735748.8257 740588.4949 1051760.813 851971.7424 986394.6818 1429155.705 1030450.111 11843366.7 1350516.985 752198.1184 3810453.314 2618877.211 2770001.196 1017024.538 2344305.159 626031.2273 946333.4826 718350.7624 728253.4041 1449496.97 2014346.916 754239.5183 1237711.79 996249.5495 2527166.123 1404697.823 1190741.609 804576.6944 1123349.107 1344789.471 2174442.755 3128978.667 2895051.302 2315433.816 2272996.799 2873128.395 3367067.375 1856117.098 2962335.421 2987924.235 3072445.243 661384.179 256086.861 326233.2047 1269103.87 186434.2749 1363379.751 2019791.432 3518743.165 3002840.395 1213876.495 1970098.822 1030103.651 390261.4 1134490.097 764755.4966 931669.4421 1092083.572 1389051.403 3548733.207 3397821.221 336356.874 327639.5949 256547.8575 1434079.29 2533421.044 4656226.876 1482537.272 2956002.219 352937.3018 385459.7826 3309648.278 667867.6144 3542647.118 1244374.803 1728330.285 386313.4451 280883.088 857193.9439 3378044.239 3340994.164 2388962.072 3376319.129 3443666.733 3487563.694 3572204.038 3015820.878 2796745.735 2836069.725 687405.519 720398.4112 1323574.182 768371.6624 632390.8122 1317594.608 547925.1348 552121.8716 715619.5759 904963.1131 702076.7409 3339835.27 2731337.299 570593.7256 602969.8052 1223775.159 563266.8845 3075253.76 3030710.25 1557145.88 842106.7021 361049.9438 758701.8107 2490246.919 594521.1547 282454.2168 805148.7432 288285.7991 262475.4109 632063.0392 728106.7406 716132.9773 1896165.479 9025550.189 1714749.152 2857582.158 3270961.648 3288144.334 3054986.646 4128917.163 3907917.404 C03007;C05827 1-(1-Oxopropyl)-1H-imidazole;N-Propanoylimidazole;N-Propionylimidazole;Methylimidazole acetaldehyde;1-Methylimidazole-4-acetaldehyde;Methylimidazoleacetaldehyde M+H;M+H Multiple NA;InChIKey=GCQHUBANENYTLB-UHFFFAOYSA-N 125.071 19.9 3;3 125.0903_86.8 324927.0737 854273.8171 963567.4106 1047930.975 74042.38865 0 0 0 1411388.162 0 0 221826.3566 351759.5548 0 0 0 0 0 0 0 266166.0835 639094.8877 0 0 164884.5091 0 1382782.072 116084.3664 0 0 328184.9024 0 0 207025.3112 0 688168.7365 137455.2035 0 0 297278.8705 483070.7278 0 0 0 161652.1453 191052.5402 863515.406 1199685.959 1599878.125 687504.7328 527104.8304 562678.8199 371374.776 191150.2122 738209.1549 0 0 0 0 0 0 0 0 0 0 0 191810.8363 0 1301566.93 0 0 1730390.728 188307.0437 204735.4378 2386179.143 469815.4224 0 1027521.869 0 0 0 0 0 982230.9068 222921.1201 1191959.595 417114.2808 0 0 0 634774.9907 0 0 0 454126.7335 440421.3235 544207.6018 463917.4906 422574.464 401562.0413 0 0 0 484701.9607 0 0 0 0 0 3279196.785 0 0 0 0 0 0 455177.6064 0 0 0 45993.21414 174902.0709 551660.9118 0 0 586435.3134 0 401385.8775 0 0 0 1183653.935 678010.2966 1715215.26 839377.5315 0 189595.4341 605979.9087 0 0 0 0 417660.2289 427584.529 554808.6158 370760.045 386688.4103 367725.3776 210047.7192 194708.6443 0 0 243746.5763 0 371914.2701 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1547457.748 0 612571.0873 0 0 1032278.033 0 0 333576.5331 393952.6621 438003.0113 454340.078 473929.2317 - - - - - 125.0903 86.8 4 125.0961_107.6 927109.742 728343.5854 707400.3755 777755.4688 357732.9782 678156.07 619215.4844 1093176.192 923148.0898 880465.1291 1024298.466 121538.7105 683457.1768 728228.4436 1059456.823 860115.3865 1006992.535 1025190.386 678428.4578 770694.5825 834109.3733 285411.3083 395425.314 764367.224 505898.4549 355879.252 770948.0663 968474.4433 734864.8519 530254.1019 892868.9399 1000572.376 875854.8733 1001648.178 787441.9898 1197880.785 966799.7312 1077670.713 958264.0556 1023697.265 921773.5484 720966.7751 619866.809 917987.9028 392212.2269 421701.71 817854.899 1154636.436 930615.696 1095123.302 478427.9212 695683.2905 721775.3255 783319.2943 573610.7359 1195889.781 1059534.78 768824.5575 829622.0083 970513.7707 1195027.419 1011382.339 1014344.973 2098940.47 1055977.841 728716.247 880624.2034 765121.8706 837808.9227 785815.3213 745062.8661 848562.4479 675148.5187 809101.5149 620067.5488 720093.437 585821.1973 796378.6473 741837.2934 759372.253 807281.4223 559785.4677 476711.0103 415926.2215 692945.6083 533550.1098 645691.0905 666279.2042 658954.1128 485343.7881 718927.7265 682961.77 720362.8409 398797.2535 868043.3117 928667.2664 713939.7137 1374462.166 1061120.239 1184423.252 939399.8593 654973.341 794442.8765 773860.7895 829451.2367 822898.378 532741.7483 889200.2557 841623.2748 712531.4486 855018.3405 844069.3302 471225.6715 659554.3795 604065.1579 421798.8957 854422.0798 933458.5144 607657.9752 752179.549 575331.8636 890788.4353 747092.8444 661803.0681 914371.7012 1008869.314 511504.2367 385694.6176 349890.3186 1254258.321 981922.4909 608641.112 708761.6019 664719.1989 621010.5169 675324.3192 0 834888.7645 762819.7979 772289.7119 760062.67 662716.8723 760871.0885 1155357.624 1170696.314 1200767 1080311.675 1502710.008 811559.8569 834072.2929 466232.5326 925887.4554 912067.8143 712541.9174 696574.3683 424101.6747 996476.1179 590636.7333 645456.4426 259996.5082 887399.351 776823.7886 704469.9268 681726.4174 383494.19 1005175.715 720035.8952 741888.0272 778779.9033 655814.5902 968067.0296 935145.7548 777494.8452 869213.2334 1008144.779 1038302.389 674765.2471 698556.8162 700977.2723 785451.8477 489463.4248 834356.0326 579013.497 647919.9095 577777.5941 496327.8207 600080.9009 889797.8628 1132168.246 1090941.932 1039130.128 C03864;C03865;C16649;C16650;C16651;C17527;C20793 Ethyl (R)-3-hydroxyhexanoate;Ethyl (S)-3-hydroxyhexanoate;4-Hydroxyvalproic acid;2-n-Propyl-4-hydroxypentanoic acid;4-OH-VPA;5-Hydroxyvalproic acid;2-n-Propyl-5-hydroxypentanoic acid;5-OH-VPA;3-Hydroxyvalproic acid;2-n-Propyl-3-hydroxypentanoic acid;3-OH-VPA;Rengyol;3-Hydroxyoctanoate;3-Hydroxyoctanoic acid M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple NA;NA;InChIKey=OASKNPCLIHUTTL-UHFFFAOYSA-N;InChIKey=ZIWBCJXKYKOLJK-UHFFFAOYSA-N;InChIKey=LLPFTSMZBSRZDV-UHFFFAOYSA-N;NA;NA 125.0961 107.6 4;4;4;4;4;4;4 125.0961_14.1 1753243.859 2004388.7 967185.028 1087044.464 618927.8834 860110.7943 405176.7061 536339.1267 541036.1601 438253.1142 423485.2039 1354138.124 528367.3907 483211.5983 383591.2331 1115409.001 459119.1338 770402.8979 369389.3143 371854.0637 340161.4872 448219.0541 498944.9289 306880.9533 1182726.417 1387542.042 434287.1642 490012.3176 396704.7482 423555.251 188870.1459 310217.9497 551239.9126 348328.3926 298228.1294 410669.5228 369696.2383 333664.751 315659.4342 332990.748 239764.4546 408005.861 416476.7495 418561.3195 1064233.702 1288721.337 130188.309 125454.5143 2077114.181 1605697.395 386506.2929 1268190.589 592914.617 1496216.992 689394.5058 673328.9038 702527.7142 502719.2939 355827.4107 523098.7235 546229.921 452651.6489 568733.9738 2088371.813 733966.6877 741075.1692 505220.8094 515913.5518 601801.1018 342368.0164 343539.5612 403054.2363 1385496.427 806868.86 439770.7111 525289.9461 309960.8283 509223.335 395685.4116 448097.6597 398319.6214 465839.3477 413528.5124 361466.4158 433113.0373 388639.4932 313300.3868 351222.9674 319539.0391 416922.0567 345490.1176 373874.0939 1474503.555 1239581.083 232428.4811 306521.3707 1163083.55 1219121.042 0 0 1697807.309 1597910.54 577827.9814 425566.0471 569219.8156 450258.6344 505792.0507 514209.6038 503689.8196 502641.8417 504785.6468 687806.0466 531916.1947 374920.3182 483039.3207 444652.4233 371721.4755 314148.5812 400442.8162 453196.6593 1241412.929 1060366.9 305189.782 448597.2443 464085.1184 528722.8428 544297.3948 494931.8305 382035.7431 376290.6905 899885.0853 551808.1646 529595.1119 563826.9652 562216.562 416208.7653 335717.6296 516264.7701 500878.4776 409860.4979 1904089.524 924675.7245 1569181.355 587822.2079 1640427.38 1129193.277 988930.3135 389280.3676 657795.554 709708.5944 442877.5817 485551.1395 482248.5649 407335.5997 503239.12 577216.5962 448430.3669 485943.5755 448174.1221 444640.7316 484344.0017 450160.9972 361999.5901 480115.7183 448179.7458 413929.5015 432554.6826 734270.6833 609964.8255 362241.8979 481467.3606 403022.2274 464587.7249 394606.2491 441687.3149 427395.5558 434076.3804 934549.4501 386488.8155 421793.8689 470315.3336 3595692.792 451658.611 422587.2986 452797.531 613370.0937 815955.5525 425863.9554 369102.5584 1056650.82 1434668.349 C03864;C03865;C16649;C16650;C16651;C17527;C20793 Ethyl (R)-3-hydroxyhexanoate;Ethyl (S)-3-hydroxyhexanoate;4-Hydroxyvalproic acid;2-n-Propyl-4-hydroxypentanoic acid;4-OH-VPA;5-Hydroxyvalproic acid;2-n-Propyl-5-hydroxypentanoic acid;5-OH-VPA;3-Hydroxyvalproic acid;2-n-Propyl-3-hydroxypentanoic acid;3-OH-VPA;Rengyol;3-Hydroxyoctanoate;3-Hydroxyoctanoic acid M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple NA;NA;InChIKey=OASKNPCLIHUTTL-UHFFFAOYSA-N;InChIKey=ZIWBCJXKYKOLJK-UHFFFAOYSA-N;InChIKey=LLPFTSMZBSRZDV-UHFFFAOYSA-N;NA;NA 125.0961 14.1 4;4;4;4;4;4;4 125.1073_37.2 3366895.023 4530469.949 0 2148041.877 3262374.361 3306764.334 7994651.918 22974227.35 79998473.52 29561326.86 36381664.44 23536147.36 49149240.75 15382341.64 34780187.91 30409028.82 15416733.7 34887616.91 30922650.35 9880514.278 31916791.06 8439478.775 5322145.421 14444844.17 2809161.661 2873387.708 66297629.46 16560541.3 23359015.37 1367053.821 31714225.69 17798799.76 64961458.08 42215282.92 7814387.939 9536639.905 16810529.65 8336647.207 3375765.258 10820938.35 16959621.43 25930606.19 19339233.3 13113989.4 2268556.576 2662006.018 0 1016005.438 1356105.382 4081165.139 3292905.897 4875876.075 6144681.895 5761205.11 17212837.85 14340181.32 30208185.87 13071848.94 7540916.972 28559020.2 8473263.175 9045881.019 9956170.162 8574952.022 9734977.29 14672757.5 35675662.44 6301561.853 69974412.16 18205910.54 11777869.45 10428336.8 5050712.488 5140315.701 22447852.68 48205204.84 28296924.43 19647334.09 21052012.19 25681428.55 27709873.48 10104759.87 11513006.66 31643091.36 23918542.29 104816993 19479267.08 48247799.09 12753587.26 16671620.64 15175034.56 20187291.98 5380712.524 5618623.883 4543206.916 3467485.056 4683873.366 627104.9785 0 0 528624.206 513477.9589 13576599.4 44841491.08 50719115.4 12904751.96 17690864.21 13970944.5 4658170.176 40865398.22 37336180.13 12192498.47 20048509.35 12610172.48 22735611.07 17795644.62 16151519.02 16584236.5 13884960.85 15180510.24 478045.4602 425374.5137 14003294.94 8405484.641 44051679.73 67517978.87 8987664.86 32533745.63 24476552.42 53660260.18 43321991.03 49689522.58 65297198.38 20307708.79 38292312.19 10864186.02 26831473.55 21080424.19 4966562.248 12545256.96 855637.8038 895129.7963 1476990.622 0 0 0 0 0 847807.8525 787825.5305 12984885.58 13897876.22 41014751.43 18947036 34881214.75 26946575.85 4480063.327 0 23030913.14 66549010.84 23873990.36 52915257.15 3437740.714 0 1569944.653 30869849.43 18418330.47 841091.6383 756604.986 28079656.77 30423261.2 8288683.861 22859482.72 49512740.46 32484043.97 32256547.6 39521171.69 22611072.76 26928899.22 11782164.99 41013943.43 28620605.9 26301729.33 30092526.97 37568441.65 1453563.572 1787961.941 0 0 1233450.4 0 C06181;C11505 Piperideine;1-Piperideine;Propylene;Propene M+ACN+H;M+2ACN+H Multiple NA;NA 125.1073 37.2 4;4 125.1325_22.1 1331878.564 0 1700284.915 0 318511.5706 668104.8814 1499709.596 2354553.635 0 1796288.951 1724052.83 638051.9375 4721045.767 2756927.641 2192523.924 2056066.814 1319045.212 1190667.304 2622841.182 2849967.027 1964792.067 1070675.441 1391460.199 1576804.818 303385.1536 376554.9851 1212088.594 1565664.025 2236003.05 0 6161350.405 1271581.129 1488512.407 1179155.596 0 0 2546625.944 2253577.706 1969674.528 1663940.602 1608819.289 0 863543.6224 880798.4197 558123.5473 752631.7477 814032.2499 0 227256.0125 387622.6362 384046.8354 322851.0196 745638.047 1234112.735 578239.7483 1154283.282 1708808.405 1359995.946 1323614.83 651898.848 2006316.311 1317004.513 551394.3138 1607705.373 1459972.301 1658226.205 852704.6352 2584849.401 724400.5868 1554261.574 2216115.697 2160954.235 1022507.151 771588.3727 1456338.808 2084189.662 1405219.639 2473813.394 1469350.408 698606.238 1263080.318 0 6728551.316 2461087.858 1857739.11 625968.0194 1173188.441 611013.4211 830810.0267 1410913.113 1747687.388 3112881.156 851141.6706 970045.2383 1560976.249 308316.4081 810793.5328 296369.2588 0 0 411508.5068 320022.5539 2623064.635 1537974.767 1432398.078 1274198.299 3012849.225 946328.8461 3113419.743 1450973.602 822183.419 1413488.298 1087433.152 2070076.772 844011.1589 3163670.184 3747368.941 1188332.749 503819.3879 0 536141.9272 651031.9112 1186608.792 2106285.044 1429242.996 1529159.286 1876516.146 3061036.096 5053577.21 2511006.368 804973.6693 1752060.925 2161477.375 1774370.766 2806135.639 3363312.958 2086424.633 1282928.966 1104664.507 0 361839.9797 128210.7044 0 0 1599930.08 238813.1663 171730.5197 160829.7892 533385.3955 492266.7986 1027518.83 1216015.746 1256227.605 591157.9314 1367614.324 1996143.401 0 1084658.148 3946290.02 1879378.159 2782590.854 1607118.103 825635.2285 3672616.261 1424400.949 1560073.943 591001.541 765102.7294 540877.7946 2808677.084 2212808.494 2117379.777 2447929.272 3553804.587 0 3678640.546 1416332.186 0 1721088.683 2100780.249 2226709.312 2416368.566 769914.9896 1436110.348 2108949.199 394124.0587 693257.3461 153775.2829 188099.0465 587732.0061 1620459.663 - - - - - 125.1325 22.1 4 125.5295_282.1 2193205.621 1114665.014 1191361.017 383720.0259 2383742.084 1589839.324 1067606.542 932371.4909 1516550.649 849353.1709 1463806.349 789766.0301 1899251.201 1090784.065 577205.5331 2914467.644 1646841.464 1971566.94 817227.5213 948844.4516 1865108.046 1298119.366 821494.755 998785.3249 1317140.043 926745.8471 1459765.761 1096302.551 2007324.216 2738318.82 2674649.696 2325974.279 2406156.584 1046089.82 547198.0872 1081020.511 556329.7031 280819.5087 1643660.782 774360.2448 475404.0451 3324864.553 1073981.411 1128736.463 1505461.713 1179277.127 582366.4345 1598167.402 1291967.328 755177.2344 963048.9306 1394262.092 2572509.996 946105.6406 1736788.008 1590041.275 1073915.286 1085992.1 1055378.39 736248.4091 1202613.726 2726429.059 1198560.303 4832868.875 1062841.568 1089935.353 1328882.371 1395763.155 1065447.91 3930574.854 830756.2006 1207317.977 749207.408 714513.5588 880479.6902 1154209.52 1240187.138 900638.8369 775816.1706 1333602.321 1446244.063 2478353.921 1858877.361 1089338.783 2396796.315 1971557.938 1438677.049 771313.806 757946.9034 1227217.673 876068.7666 1002982.18 2152880.914 1010216.205 778467.1315 689706.348 1093300.49 681962.9496 1252457.132 743193.9735 706743.667 744472.2122 2424598.154 1300020.45 1546369.684 1291432.896 2183767.988 1726089.34 1855715.587 1103155.636 2545754.152 703737.5775 2010607.818 3227692.214 702557.3905 712974.4125 1074116.262 750552.1362 925673.699 1158837.285 653742.5754 653940.4617 741114.919 1819997.638 2036248.539 2916622.739 1192834.157 1407265.93 1554087.251 1121595.077 999964.1514 1059157.124 1367537.485 1242867.667 3315397.221 959148.9359 1133597.329 1984374.864 1322233.993 1275445.819 588007.5871 1132716.645 834791.4578 533439.093 771343.0373 1538423.555 554307.1487 602155.672 646489.5853 644166.6095 3046849.929 842568.3084 788122.2836 1922077.453 2860484.021 1077197.395 1732046.203 2996663.073 2392830.999 1368820.726 1937559.598 1575996.152 1482419.589 2644996.733 1864103.736 695195.2889 839644.6807 825983.2623 496163.3606 1552005.91 1548818.359 318169.0381 525745.4675 596560.3947 931980.1242 2823947.775 1483560.6 757199.517 1812634.237 1243171.285 1724588.108 879400.8983 1123011.323 622024.9644 2482646.094 922369.1247 653577.3917 387911.7788 576636.4975 2114261.609 953538.1813 - - - - - 125.5295 282.1 4 125.5471_113.1 0 0 516289.0757 668256.5217 10518914.71 11494232.22 1284787.41 2136096.215 3310301.458 5898722.526 5165099.309 3583679.431 4820098.798 5311263.522 2000746.533 6204438.955 3835020.903 1685499.157 3121801.657 2121663.897 5269070.639 11073368.63 3143360.628 2466156.369 14061575.63 15087162.44 2838390.498 4115908.26 5350119.237 4244935.578 4205215.567 3811118.15 6725965.702 4211393.462 5942124.112 6556324.328 6886125.043 6320607.487 2793642.8 4036320.492 4113625.996 9761445.211 8981209.809 6677202.865 15932573.72 16261798.07 1500381.402 1555710.412 1598068.943 1873150.769 2988711.964 3153881.609 3475158.785 3483876.286 4650994.725 2590746.94 3130606.073 3585814.188 3807060.49 3994453.91 2094225.66 2937933.536 5803576.033 2620308.561 3872606.588 2706077.04 2925326.726 4452743.251 3926388.002 3826693.382 3661062.059 5322333.672 3259097.831 3137365.78 4492201.947 8676789.903 4231428.265 2837680.485 4042479.002 4812909.344 3400902.95 4431316.212 7879622.348 9595000.878 5380172.224 8768342.177 5723442.037 5373153.31 5687442.032 15729763.54 5609210.285 8516054.262 19954952.73 19701413.57 4493578.017 4072684.461 2397640.798 0 360176.2617 372150.0914 1496095.799 1448202.9 5099081.595 1337393.453 4979578.83 3493887.472 3479616.396 4574017.731 4728235.688 4298601.903 4841053.612 2138243.382 10239290.7 5126775.184 2010937.402 3910646.839 2527420.875 5132438.444 5907250.768 4578998.592 1413718.803 1166119.171 6726470.194 4603687.936 8171087.392 10665340.69 4423957.079 8584207.705 11332897.92 8630621.268 11601728.53 6683092.335 9392227.251 4927760.529 13805455.23 5435889.463 5278082.06 7955008.749 10413675.7 12913988.71 14468623.66 12901820.08 638409.1998 242520.651 0 108032.4317 197742.7933 261328.9065 1091273.646 1067923.696 7380600.872 971789.3725 1668208.932 1518782.214 6906350.86 8744704.377 5156328.215 7002308.696 2956419.353 5416506.767 11650029.53 12223761.52 10166685.12 8309927.419 5575903.398 9023583.219 4301516.736 1239359.473 1075573.64 10463697.66 9467046.064 5972200.522 1588082.215 7308571.947 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1502523.987 1270235.395 868040.088 1009710.819 729462.7094 832288.5569 870013.151 887536.5059 545644.644 1619506.316 1953677.9 815014.1552 768216.9651 791840.2185 626731.0382 964889.9675 1104864.978 929797.9439 577784.7163 893783.8109 804487.1486 741277.6118 535017.1826 245404.94 0 373826.6907 488977.8773 527927.1045 596641.5486 944332.4556 721906.4991 769819.9606 823308.451 1943224.993 741162.9378 866359.4812 800616.814 953211.9816 1244627.757 725222.3488 1202720.434 1972313.708 636811.3321 634404.5684 599784.1975 934570.6241 688481.3594 1078984.891 849148.2677 1339448.66 2176365.531 583454.125 811832.9502 625776.5474 1119271.403 1720490.477 771036.7327 682925.5427 692700.7644 844608.6595 1274161.263 724317.9203 682506.6587 807392.605 664468.4476 636093.7858 780719.3867 415916.5291 709211.024 495464.321 600817.5806 - - - - - 125.9723 104.7 4 125.9723_15.5 262977.26 422663.795 0 225846.1937 216657.6038 256573.6648 250317.2755 257779.6313 259079.5292 212338.4437 257532.0451 265868.9439 234016.3994 199565.1808 204985.1604 184081.9281 263245.0345 217701.2233 196089.4401 201974.8707 250515.2323 247674.019 265396.7636 248332.0993 262254.4091 202999.1431 262608.264 206727.2366 193916.4012 262766.1247 240129.5083 237215.3931 269904.6276 273629.9173 251128.1695 253958.7279 192841.6582 226512.826 278624.2617 151986.5641 197712.3497 176306.6547 230339.898 209069.0716 256125.0374 252257.0282 0 238182.7459 248026.7523 274644.1339 0 269015.3082 270124.8898 275409.816 245377.2748 254993.6489 235268.6523 303125.4186 237547.1551 190045.5307 259019.9703 188556.3109 258902.977 288771.3231 311182.7816 237417.0128 258819.3623 191143.9861 247098.1209 214609.7326 216610.7557 222941.541 258563.4606 247481.4677 246882.3408 218585.8178 249692.8764 230379.8849 198065.1322 186743.084 149775.9104 245975.053 233510.719 284259.1593 257287.998 221397.0276 248860.1001 173343.141 209081.0424 204721.6105 248299.7462 195490.9433 212842.3589 233434.1845 272247.9635 238917.3586 240548.8583 265453.0801 228689.2817 228543.3865 164918.156 234181.7003 234565.2978 230263.1701 279464.708 280279.2299 142985.1332 228102.4985 212589.574 210518.2187 236819.1999 240893.5889 223115.3753 237037.331 206443.8298 279006.3837 312813.4924 215378.6623 283897.0738 228018.164 252013.2901 247089.5068 267109.8797 275185.3541 246766.0465 249028.133 248792.2099 225281.7403 202543.8034 171964.8917 248602.1904 226704.0401 265498.6279 185903.572 214962.3273 296848.2929 251397.6838 255819.7302 182904.1812 288464.6595 240930.9522 246161.4713 213221.9049 229894.5179 235243.1765 275870.4276 226173.6018 233261.6341 154596.5158 214284.7139 212179.3267 185419.1807 277658.9085 246894.6831 216146.5383 203286.7328 231189.3887 221021.3255 210560.673 255549.9895 239547.0072 215946.1186 224927.3522 254583.1901 217087.0596 257072.1594 247536.3399 248778.079 131429.8045 220943.2756 230743.8373 293868.5859 230506.1576 220641.6655 253842.304 272614.6863 278358.2203 252437.7974 246615.4291 233521.4738 203829.5524 236838.3999 254242.359 213649.7248 248902.8021 259552.8923 257821.2819 265989.0704 227512.0209 248570.2074 242035.9765 - - - - - 125.9723 15.5 4 125.9723_279.9 1068499.003 0 0 376059.5713 871298.9196 1094994.539 1563475.893 1078051.089 1066945.957 870441.8072 1141515.021 1153042.054 1246557.585 1231019.023 938621.0154 1137908.61 842608.2263 933586.8548 1090907.485 1483615.418 1081429.477 1459115.663 839372.2076 1867639.373 1471273.81 1128638.369 1285990.83 761550.0513 954144.5298 682048.1053 874872.6325 1450287.868 1030832.068 1197889.113 776268.5399 935444.028 1208973.121 1405721.498 1592697.579 848491.1076 1151198.192 1434663.943 866202.5445 1144384.12 1015242.578 1029143.887 0 441462.2795 566546.8614 262221.2769 0 659939.8798 1349962.333 1068319.133 1195955.587 1176752.801 828606.3543 977464.9912 1313137.97 1116224.645 1018615.487 1206312.877 1527152.922 1830517.898 1035284.267 1524282.182 1357381.804 1080130.482 1169961.075 1936302.423 914543.3278 1833268.495 1093214.007 1173760.584 1010193.827 1071308.68 916080.1514 1218102.534 694636.3843 748358.131 1062057.703 1303578.293 1051458.459 1150293.738 1547233.417 1425209.622 1263111.609 1091025.076 974509.8179 1355517.592 1106960.986 906887.5768 1110909.671 1094208.186 316693.2471 206893.9584 514539.6801 188017.4985 282713.8471 202233.1616 1181246.168 1024439.39 1830224.281 1182490.257 1426616.457 1687030.254 1826546.725 1810011.67 1298219.55 725872.2035 1306809.454 1224569.378 1443696.852 1014379.752 723283.1813 939094.9907 1139722.042 1122465.35 1378792.497 1045804.545 1148700.299 1247324.165 1202102.816 1455142.547 1021310.393 1248466.339 1349283.007 1117647.051 1097324.657 579223.0474 983425.5594 1054724.514 1533536.996 1263639.297 839545.1195 1221004.108 1381615.032 1507258.778 917527.4343 1343438.755 1129437.115 826902.1801 547663.0811 197855.0678 138655.1436 259069.3688 70933.58088 155664.0625 1175597.613 1039382.515 1741952.971 1367596.246 1027486.755 1640627.486 1604375.283 1185513.726 1398691.162 1257635.685 1221746.565 1152832.783 1088397.786 1334220.043 1196552.235 1007558.823 1487241.85 1333265.969 1222569.184 1238513.987 688764.4314 1017549.043 1097938.897 840103.203 1057255.948 1054553.483 1131122.201 1139896.925 1479566.992 1175191.331 1547083.551 1162160.885 1450347.825 1086064.363 1493308.71 879058.6162 1125210.442 1057910.617 996882.2814 0 157588.0372 350193.3004 985419.6153 - - - - - 125.9723 279.9 4 125.9773_163.2 0 3579476.46 4101057.895 4398678.504 1047863.966 2098385.03 491269.6568 1883099.087 1151875.714 1543717.823 1895724.739 1280177.088 1689424.913 2338460.635 698656.4037 2075282.402 698390.1162 1111902.637 1081599.246 1489815.865 1589213.291 1910071.485 2405220.705 643638.3801 1706041.482 1331769.894 1594644.618 841205.9687 1145712.594 1136809.581 983427.6784 1465676.062 676708.4681 2023952.606 830436.2521 1222455.574 1549096.477 1796183.342 774929.3132 1418359.071 983973.4798 1211147.664 965642.3711 1829305.517 1216964.318 1582586.89 5203587.76 4053731.54 3506422.761 2637157.796 2888898.59 1129915.413 2601375.987 1737096.105 1487738.062 1613728.445 386747.0463 1233059.687 681386.0439 1429535.059 1172635.294 1411077.532 997479.729 609945.9268 1072453.425 2466990.328 1173557.942 2536874.975 1830649.797 1424235.414 2513710.284 1861263.118 3191207.985 2454095.587 2772375.908 1271010.343 1197709.413 2191654.136 1980981.144 623152.0101 1017879.37 1638683.405 1661988.355 2036538.255 1375190.631 1133299.838 737097.0677 1605897.101 1873437.531 1238335.749 1017147.043 1088780.172 1648859.435 703769.1727 2108547.477 4230957.049 4083606.313 4129128.107 3932351.677 4377455.661 1127214.132 2471045.825 1198209.882 1523583.346 1265076.387 2031192.628 1636833.366 2815951.584 1260732.363 1136556.675 129116.6634 709079.4964 1219487.949 1674428.861 649172.2562 1307720.972 970077.9035 607970.0177 1516332.37 1813305.659 1753371.864 1261721.523 2158724.352 575268.3841 4430409.104 1278244.359 1516635.405 1190819.885 1545255.046 1987662.955 1599919.309 2411145.224 1720203.182 1236632.866 2295635.131 315866.7693 2599944.722 1749035.259 1306020.89 1123936.979 1356181.801 1665278.058 3396250.45 3643464.272 2054474.398 3026487.597 5040371.751 3288828.432 1377551.186 2267751.498 2173138.657 0 2208208.22 1318853.771 1823535.185 2413107.058 1018731.394 1302403.01 933113.405 1961786.619 1300838.177 1247601.095 1673422 2142798.047 963388.7521 1444459.432 2442073.705 0 826076.475 2012363.291 924099.2958 1077375.315 2159612.572 1130906.405 1140483.281 1511950.772 2026953.284 1122768.329 2524435.993 2179733.512 1557501.916 922009.9979 906787.0535 1052345.467 1016957.93 1053530.914 1239420.651 3576302.468 5064119.219 1745053.419 1439166.858 - - - - - 125.9773 163.2 4 125.9774_291 339550.2036 654433.2834 744028.0528 487051.7957 431689.7872 542494.4325 502281.5258 286797.4089 627540.015 389011.6642 533931.8631 652376.3606 363387.0676 384356.6043 364888.866 363680.3433 612234.0358 613295.8562 397903.4443 394278.7778 470364.0589 373175.0324 359383.2163 496514.5426 412032.7142 565216.926 368748.9774 666970.0803 377191.506 415706.3243 355457.031 467045.9345 428330.9622 528886.7993 658014.6734 317962.1733 316366.8667 524220.1475 336121.3119 526804.1166 535313.8783 433535.9946 234635.1583 202627.5321 454442.4197 405198.3721 398016.0148 357111.4564 288750.0044 454314.0115 525643.5275 366950.8425 488938.9073 414572.0129 412881.6959 635742.0042 632695.9723 344428.3468 490466.4102 637036.1832 492130.1257 419538.4807 629958.5819 379565.2413 616048.2414 611957.8603 502326.1918 356660.8699 305645.6046 292735.8651 470249.5914 375632.8667 548518.5732 458491.0878 505204.9227 687192.3482 570926.971 305111.3312 290842.9922 410983.3745 365625.8956 476994.1932 349905.3711 464448.5416 380174.3516 521710.6722 449465.1672 303257.5592 601752.3394 377630.2226 518882.9008 427854.1734 438047.9961 395257.4015 364288.1286 455244.7435 517564.0433 539151.0073 642345.573 546564.4113 390610.6485 507828.0658 486858.2079 469813.649 485789.702 595085.6597 467395.3384 637917.3719 382082.786 518453.8589 483851.7466 529073.21 270563.4942 646865.25 358412.8892 345685.3003 425932.1126 490828.6006 369342.7427 539644.8907 333732.4641 319494.0216 384256.7317 334115.5458 339844.1633 523257.8409 557898.8196 491724.0326 272658.848 390304.0113 516644.9574 329026.3999 579764.1096 529012.6557 754620.0769 452718.8428 375698.8068 578804.258 271312.4791 551842.5213 421978.6837 153753.2085 457439.0794 207477.8402 277766.0314 451144.0611 699158.5756 583971.2532 318117.5438 452620.0777 411366.4664 690646.4597 402798.001 502473.6931 287543.1855 444201.3166 482190.8708 645140.575 316737.4052 511241.0632 477769.97 484648.3753 38054.75706 84377.0765 0 454067.499 498430.8375 613217.8273 194686.3955 454735.2809 522647.6014 557584.6188 381181.7176 367759.6389 511836.0956 503235.2504 513258.2859 366526.261 564041.6656 500900.1165 341515.56 283029.9811 451758.0167 679722.6756 317021.2545 431840.2036 343528.1569 285930.2905 418379.8578 309662.1977 551874.4112 - - - - - 125.9774 291 4 125.9862_264.4 145306411.8 0 679523827.4 121446591.2 161146042.5 154775747.2 180716186 99866464.51 179424389.5 123107285.9 150387366.1 96960818.41 140792239.5 141103456 183014047 129260467.2 145189237.6 161842709.7 112791909.5 110347509.4 153467600.7 160494827.4 171159820.3 152475217.6 128088975.1 165729498.4 144390371.5 140119306 97262402.93 144950258.5 123911598.9 113874522.8 147213012.2 157525768.9 127456217.4 132173925.1 158043006.6 146067450.6 130324172.9 117864277.4 128847395.9 110306305 120669334.6 137076267.5 131803333.1 172465644.2 195702971 164842981.9 145264609.9 198305646.2 198167192.3 189137720.5 219718104.8 188825458.1 201817145.5 245817409.3 109455347.5 0 0 244620499.6 181848849 116166769 0 210312473.9 251901442.9 195759000.9 0 188736488.2 237051834.1 0 237221707.4 236340357.7 247759195.9 0 226950909.9 220609669.8 228646938.4 215479339.6 214147018.4 204063830.4 215997854.5 231922565.7 212984759.2 206823708.9 227541625.3 230679020.2 216876234.6 104231895.4 226677652.1 214886402.7 159892115.9 219108239.7 207195965.4 198739231.1 213136631.2 0 190955894.7 261283656.4 245417837.6 158775882.9 211783333.7 206274860.3 201815687.7 217097350.6 183589830.4 214670774.9 216333865.1 246789837.3 197911399.9 114508029.5 134481698.7 181456885 124751387.6 151916061.4 155014748.3 170476180.7 175396864.3 162019397.9 170340688.2 168714853.1 205096888.5 193612156.3 189187257.1 212082176.7 225486365.9 171886058.1 173756419.4 138213819.6 116805012.4 152450178.3 98230492.49 150558527.2 207612051.7 202462563.4 174723553.8 164505857.3 171970805.1 183784955.9 129232906.7 171836051 125918100.4 103605159.5 142085410.5 140161788.6 132872617.1 217490160.1 0 209776391.4 220692548.1 229612986.3 220070976.7 256452524.3 220318008.7 186560830.8 224493182.2 174899868.6 198333949.2 174791189.6 187076843.7 0 0 0 131249596.3 145035346.3 124305767.8 167387522.6 203571625.6 214113771.3 197328698.7 189558844 180275509.3 175645120.4 186667632.1 157761988.5 162902734 189554091.9 188616888.4 210792885.7 237891119.4 203749646.3 184394966.4 185678341.7 194412470.3 152983160.4 155154972.9 166165090.1 164764973 0 196851636.5 233905736.7 229214864.3 C02271 Dichloromethane;Methylene chloride;Methylene dichloride M+ACN+H Unique InChIKey=YMWUJEATGCHHMB-UHFFFAOYSA-N 125.9862 264.4 4 125.9863_127.5 409022626.6 382018906.1 380794332.4 381216489.9 404476915.7 403565991.9 391350061.5 398205343.2 398908598.4 402384647.7 401251591.4 399858888.9 399770401 400075897.5 392322510.5 400299003.4 396071340 391970077.1 398572315.3 393368889.2 396446495.4 401685252 392616556.9 394114548.1 398927751.7 399121643.4 395229115 394169319.9 394811698.9 393485180.9 393327909.3 393802749.4 396090415.6 393296548.1 393919566 394220152.4 0 394483622.6 390044377.2 390467441.2 389994745.7 391564981.8 391625952.2 390603630.5 393890180.5 393211443.2 2435052848 2466663185 2579580147 0 0 0 0 0 0 0 0 660461481.1 0 0 672259773.2 0 0 0 889934168.8 890480375.7 854652350.2 850216380.1 811183689 837701690.2 821426794.6 858036802.8 680649238.1 639354723.7 698161255.9 796354154.9 663328206.6 524224524.5 643400176.8 613759741.4 571569700.4 632316530 694697005.3 769379947.3 707326778.8 959350983 746265049.4 710423061.6 707593767.9 779528612.7 689001210.7 710531320.3 0 679100887.7 1187653258 1218200041 1298525661 1131699976 1268937782 1252439836 697886147 722451097.2 0 821429711.5 0 875538204.5 863429088.4 975090190.6 0 742605408.4 778751836 778919005 0 789841460.8 0 826615627.3 0 776972923.5 0 0 515224952.4 588425152.5 889850910.6 901639592.4 1562013786 0 801455221.5 868584812.1 836338589 1245777707 0 904930645.9 1187496817 993327858.4 1092756250 809507738.5 860148737.4 879368698.7 0 0 0 0 1136085606 1056375182 1066493287 1383798643 1483909811 1513322373 847120140.5 866633735.4 424282487.8 675722524.7 116388402.1 373096886.7 417353146.4 122518481.3 646254175.8 122310600 117855519.6 121590561 124085502 125760092.4 121080700.2 118999822.1 116221766.5 124356400.5 395330403.1 865139147.7 529188131.4 594039077.7 383549722.1 561894475 504696239.7 360652242.9 380482169.7 1355329687 386449237.9 384115748 1092049106 117422890.2 395896972.7 431995203 377248528.1 344925001.6 122261583.4 119790723.8 374121132.7 1495614322 1483822780 1506003513 815597825.5 C02271 Dichloromethane;Methylene chloride;Methylene dichloride M+ACN+H Unique InChIKey=YMWUJEATGCHHMB-UHFFFAOYSA-N 125.9863 127.5 4 125.9952_290.3 333944.76 1008646.791 232028.9308 568091.2813 352362.6275 498003.2538 412572.7399 424420.0947 454285.8617 409760.7826 481211.5933 356577.9579 632023.1987 467266.7208 561954.7805 469844.3254 469352.7197 310261.432 367028.796 511337.6302 444630.6432 396279.1302 441138.8028 621819.6033 476653.4416 407130.9321 439670.4307 494153.7822 288112.4349 536209.1768 465547.8149 398421.0775 350757.6754 501484.1239 507152.7423 408987.3778 498909.1247 560116.9842 487195.0588 367316.7659 443935.9502 313055.4254 211127.666 0 330490.9042 357116.873 464236.1807 516159.0687 510491.8215 555656.6274 528126.8596 458268.9034 560045.257 344736.2631 431135.9506 700292.0852 444924.6708 470542.7302 485959.1806 446412.4697 336146.9508 523557.8284 456245.3871 507632.4121 533205.8855 481363.3978 360873.9771 405229.1114 483959.6722 511765.8729 395878.0653 406142.0945 492805.8681 425267.4103 323528.7833 374252.1636 417966.2891 583860.329 576394.9257 327567.2417 416707.5934 344606.2779 453816.8246 287966.6847 445573.3964 408231.8038 567799.783 375498.5124 567555.5892 310359.4648 465160.5198 331148.1796 372438.2012 398990.5078 421203.5722 471491.0391 503541.1365 493001.6516 553358.7846 696238.7325 487888.4212 217795.252 673257.5502 621902.2355 269308.1698 507496.27 570180.9197 486941.4107 279776.428 407859.4238 592090.3659 382192.7257 246336.0331 393206.8544 552029.0734 580318.6636 367766.2976 316239.8113 326890.0263 391142.3576 459124.282 446471.1501 411040.3632 454191.2688 331460.5174 588138.6323 446210.9136 263278.197 469585.2341 384206.4276 526557.9005 336652.3755 345768.3083 468757.5566 445892.0543 635150.2931 407413.4035 504368.9088 319096.8466 514399.1485 384354.6372 443324.3059 477945.8547 463134.9862 311575.3845 345246.9091 530215.6636 549877.9835 383863.0229 421450.097 417486.7411 385374.9038 244849.8995 587580.1775 376811.0985 502977.375 266620.405 526047.3279 411878.9922 406217.4101 489507.0999 541327.6363 0 9983.691258 0 622118.2296 427139.8378 473947.6878 412931.6356 445433.5556 342047.5686 399270.0461 596003.3957 415145.4169 428745.3055 615049.9482 377457.7164 444826.8984 604068.8312 386571.6543 348396.5575 432892.522 535244.5 440762.502 601267.8554 417569.5612 373832.2665 527982.4196 495760.4315 428623.5599 368636.1334 C18872 Trimethylselenonium M+H Unique InChIKey=BWJVPBNHAHLFAZ-UHFFFAOYSA-N 125.9952 290.3 3 125.9953_162.1 0 2301270.061 0 4041152.724 2064498.255 1496579.867 523922.2848 783677.3199 1288331.072 1273608.64 1407016.299 1806531.244 1487614.007 2378073.197 1211819.217 1303461.471 2199783.278 442153.7614 1613626.298 1100105.677 1797241.931 1318535.94 1929253.323 1271692.051 1563041.911 1358977.465 2512187.652 1763647.86 1138834.658 1637170.311 1796172.582 1328904.255 1423064.963 1883511.574 1736043.98 745767.9844 1586748.022 736732.8308 1432858.635 1753352.799 1077133.337 1918271.141 1529313.459 1978834.313 1533240.926 2250675.032 5667718.192 4567246.683 4309682.071 3164622.109 4212873.567 3269861.392 1619546.578 1764519.485 1291933.998 1881515.221 222190.1545 2172949.608 1769091.743 1091448.581 1729375.632 2077372.923 1921308.314 559762.3179 2460694.666 3090164.025 1858441.225 638284.2466 1441441.584 1880389.669 961689.0501 1929678.261 1179974.97 405237.3616 1435477.071 3203254.26 1628769.172 1985454.191 2011774.592 1034694.498 959156.2848 1377693.755 1356980.681 539558.2056 2239593.772 1181569.35 1694101.165 2100854.818 1798604.187 1464737.406 1640024.69 1683860.649 2217036.217 1092439.14 3069663.474 3612213.776 4166768.627 3427982.977 3366987.105 3203856.529 1658376.852 1746664.373 2031869.849 1022786.054 713184.3671 1865538.531 1240569.226 1194303.582 2339240.164 1371714.548 2503398.319 437662.6921 2055045.24 1426047.98 1095000.564 1876730.241 1042944.834 2022036.366 767968.4298 1760766.966 633403.1874 1015373.224 2500068.881 2222695.979 4100515.567 1653082.143 1975652.323 1523394.043 3314990.972 2337697.408 2085113.136 1400261.864 3243028.11 320014.5024 1729113.349 1420770.695 1932510.997 1671178.635 1800313.148 2123123.097 1222909.504 834958.3195 3899472.245 3666691.159 2253323.006 2573025.111 3955081.371 3749694.254 2239227.988 2035540.331 1971927.626 2036967.241 2820562.448 328192.8326 1685421.602 1281015.341 1238272.209 1530553.702 1276357.045 2091346.305 1016207.985 1331655.918 2339504.34 1389040.4 1384189.235 1397139.297 1208240.912 1673024.407 1231382.835 2193391.993 1482501.339 944209.5306 2335991.822 1245640.489 1143797.886 1831829.792 1312407.759 1309771.327 2962848.047 791677.7248 1412694.735 2215849.881 1534849.959 1018166.104 686823.5754 1981858.377 1358832.17 5079466.457 2841741.757 3491562.972 435690.3605 C18872 Trimethylselenonium M+H Unique InChIKey=BWJVPBNHAHLFAZ-UHFFFAOYSA-N 125.9953 162.1 3 126.0054_149.9 1175978.969 2304763.73 1636692.956 1302655.557 1177694.785 780482.3909 877333.235 970824.8771 781398.476 946409.1318 870059.8819 886545.0535 661922.3098 913071.9523 944870.0285 771603.0389 814470.5877 862393.5378 757204.0397 951364.1057 779369.978 897729.5398 942268.642 932326.1686 714760.3311 871586.2433 872306.8387 883972.8396 950525.4788 920742.3202 787215.2136 996519.8552 790555.6379 827862.9664 808890.7513 722825.0314 856119.4283 887869.5542 806721.588 761068.8992 608245.3264 728850.6713 683241.406 798069.5806 786500.9892 760110.8996 1303093.481 1416643.428 1871896.113 1434699.607 1154567.319 1110029.081 894027.9951 1572623.382 852524.8744 800235.0394 926911.8537 734964.0537 831508.6059 911759.0702 890645.8877 900841.997 877487.2515 713358.3203 1118260.307 897630.5342 1194507.275 881554.5977 1070713.176 785755.3328 801754.4983 757726.2938 1674604.998 1473544.625 798635.0088 593143.7671 804221.8139 974332.0471 1056714.999 1187532.89 984552.0998 864068.2778 1230691.149 751704.706 1085215.876 764579.8214 841612.3619 859841.3087 1072499.433 1188312.382 747660.5433 635754.5574 936079.1548 722231.4589 934331.2829 938018.1942 1239359.438 1135650.417 997946.2765 1286309.029 1481403.535 1182965.867 808266.0257 706339.5335 909862.5258 890543.1225 793726.5034 802036.0635 747823.1606 830142.4999 827030.0945 741389.6394 687975.3704 836421.7696 924892.6207 1211804.115 739528.0248 800093.7906 754167.4868 808476.3552 1496444.816 1511438.703 851864.281 946100.4267 819395.5316 859993.0961 653982.0634 725122.5893 891069.7557 1066764.788 809142.8156 811466.007 1626595.641 974619.574 0 1270934.224 1164173.097 1068438.593 833388.8449 790891.6917 1015819.131 758554.2327 1236381.903 855636.3762 1205408.274 1251343.337 1285162.589 963239.5952 1643261.072 1367927.541 763158.0719 742296.6084 880516.2895 798205.0461 751991.587 952550.351 831125.6836 814955.0275 846582.5948 879652.2112 898814.6368 706701.6284 690448.5259 713539.5958 2176185.92 692399.8124 1209360.035 1378622.88 1404274.357 635883.9466 688511.1216 800153.2853 760051.1823 774195.0466 800294.4768 825702.5089 672395.6554 748849.3149 916112.4545 1379857.035 698906.4708 861231.2948 819837.476 888154.1726 817666.7841 916066.7451 917502.361 1094040.121 1094213.479 1166616.602 1191404.678 C09245 Thienodolin M+2H Unique NA 126.0054 149.9 4 126.0121_290.8 520396.7368 309775.389 747322.1183 239606.4754 551019.9919 475618.4621 478852.647 554788.154 777619.0254 552560.2513 474668.7126 299465.6214 563455.3893 491403.4226 553271.0216 540382.5916 457535.7039 602364.7979 615537.9472 437706.8559 420305.3169 266941.5825 511145.1589 670658.1103 269705.775 397347.1264 716222.7036 461679.5516 355892.718 663098.6591 490723.2313 440861.895 460608.5137 608970.902 490813.1697 302343.3933 264658.6889 287284.1073 342326.9234 581738.0677 337815.0992 257633.7288 387208.4988 546227.5599 350615.1326 279187.3384 367008.5906 531021.2888 387850.402 665391.6228 774885.8995 655066.6667 728880.0017 578395.899 362668.1652 409631.2965 484640.849 458946.6538 426738.2775 508485.1062 419257.4591 445880.0281 707649.329 595454.2401 337816.4133 716349.3878 478261.8868 514934.1099 229886.0718 435374.7801 401999.6944 238699.6237 425403.9226 571612.2528 421734.2034 535002.613 564862.9787 251502.2969 348563.888 619129.879 308928.1973 644992.044 333042.5681 240800.5436 616631.4089 443607.5714 208341.5096 241878.0798 198460.1495 396238.7833 426512.5883 323001.3449 337101.0823 446577.8487 437889.4635 529578.6144 835270.0793 552476.0701 800467.0627 802710.4776 725530.7611 289869.6654 280766.7472 587977.3311 499002.2783 450077.7445 570105.6458 444782.1488 588542.7869 645703.4467 295011.9919 318643.8831 137832.0827 217604.5723 217792.2572 497612.8497 464338.196 453135.9281 659254.7774 321103.3958 486327.7442 251660.7795 473699.6312 475357.5813 656652.4001 430747.3994 379111.2388 619161.8392 191128.9946 356141.2471 199179.4366 447072.7851 473930.9358 428135.0175 825221.8619 463138.4533 383628.8827 444355.5558 418883.6321 466172.2258 477947.1528 297172.1691 618970.9528 537438.467 433628.7029 727697.4501 733422.4547 815836.5431 768952.9763 679629.7308 334738.5622 423687.2149 560536.1864 309580.4666 494209.0091 371088.7058 292834.9308 477002.4359 644984.2363 385606.3517 379100.6022 472692.1024 0 0 0 495453.5355 455029.5231 396274.7015 669077.5551 510830.1379 526055.8055 345688.6571 287188.1378 331062.6125 308801.0939 317442.8003 248177.8818 341941.3563 475088.7649 490932.3506 377203.8542 428641.5371 216369.5052 445111.2738 437925.4027 332639.653 360274.9097 640065.5896 722315.9365 462337.5142 660328.8222 C20669 2-Amino-5-chlorophenol M+H-H2O Unique NA 126.0121 290.8 4 126.022_80.8 27679178.77 47390823.12 13086775.81 12723410.66 7288102.77 7491698.001 661521.0662 1771243.172 1951764.629 2474502.765 4325595.412 4193869.659 3942397.857 4255684.738 1236622.562 4095088.91 1356162.134 604428.7513 1296972.634 1001101.97 6855423.801 5736555.869 2235049.267 1595464.143 8238970.086 7891897.725 1630126.15 5303769.474 2984228.811 1586543.366 737607.1299 1861346.766 3681231.443 2056453.841 3430534.933 4979668.195 7168741.999 3622886.061 2412566.058 825348.7962 1656446.028 2804480.46 1941970.966 1833777.462 4807473.937 9639536.748 14521003.04 16704878.86 47845448.79 52209168.12 17402415.83 16095530.85 5167389.09 5090425.015 2564697.753 3880326.827 2567412.216 2623409.371 2403632.108 3826565.588 2052011.237 3196049.979 4414761.354 2842828.228 2827512.344 2957687.766 2479096.935 3409748.811 2799195.576 2551826.434 3064337.955 2991171.638 4589404.362 5066090.424 2975214.998 4783934.697 3006327.669 3317357.46 3036681.462 2729181.549 3046385.347 3190830.713 4358421.947 4138179.597 2106469.096 4316007.203 3513220.46 3351391.897 3175834.87 4071603.239 3732904.504 8298043.789 6429320.528 7289594.25 14991616.09 15414987.15 51032112.95 52350456.16 14995615.9 13534421.86 3604720.947 4089813.711 4739463.317 4652564.545 3151251.048 2402786.698 2574122.329 4058741.14 2704641.44 3524222.285 11380262.35 1685022.533 5711671.117 4066779.211 6425762.126 2456475.332 1368521.55 3951544.099 3977717.031 2498668.086 3643883.604 3709608.474 2805585.8 3435016.319 4191716.861 5308311.45 2682110.521 3949238.893 5686391.709 5210266.653 4614338.481 3095386.748 3573315.085 2359532.118 4255449.607 2706258.53 2902948.113 2598886.561 4219837.854 3168166.382 6521578.248 6529172.374 15876402.31 14257929.16 51147413.71 49698397.92 12728561.97 12668779.58 2729901.275 3012225.913 3564307.974 1734577.424 2028095.383 3345560.348 2565158.825 3925390.544 2412986.35 2526375.376 2503332.468 2942327.404 4181937.376 5111315.648 3404260.012 3016147.548 1727660.41 3682688.479 3296331.271 3681762.529 2981243.395 4264927.128 4877221.731 2833578.254 2529722.665 4283383.238 5044259.727 4780637.567 4119688.849 3758234.426 2531614.757 4381839.858 5274629.901 3525615.34 2395829.271 5374858.958 2670896.029 7853814.125 5285570.412 13503063.55 13323076.06 50284295.27 22876008.89 C00245 Taurine;2-Aminoethanesulfonic acid;Aminoethylsulfonic acid M+H Unique InChIKey=XOAAWQZATWQOTB-UHFFFAOYSA-N 126.022 80.8 2 126.0311_112.8 0 0 1189830.56 0 10259697.34 10441234.01 1013530.595 1374454.852 2546891.101 5245196.568 4259163.63 2636345.921 3788180.404 4070215.914 1001493.855 4783314.84 2704088.165 1426761.725 2278222.655 2096692.083 4792681.927 10182195.32 3169842.24 2430511.498 13608162.59 15007909.11 2482894.897 3719414.466 5135639.647 3520234.051 3403211.794 3614833.29 6311339.747 3934002.184 4366511.904 5886685.14 6079864.528 5969148.34 2707048.032 3728334.581 3840196.268 8936006.008 8729396.269 6075287.035 15729300.33 15775693.29 1913960.141 1596292.099 1652433.719 1826845.903 3420100.639 3939954.141 3504705.444 3325585.699 3297562.803 1652213.418 2427742.188 3192182.513 2961060.353 3321067.885 1531932.471 2487173.024 5129305.286 2628807.657 3478848.355 2744397.849 3056324.131 4443229.453 3114042.268 3587089.101 3569654.273 4909451.431 3635636.717 3520436.22 4050225.223 7888698.933 3975445.235 3155539.051 3622406.677 3925450.675 3083645.46 3952820.427 6760021.498 8520985.288 5662159.968 7698603.731 4995077.745 4994602.731 5896361.642 15177824.61 5372124.068 7586901.845 19591788.32 20036792.08 5049570.519 4840969.403 2684107.493 0 614340.2935 372027.1172 1671596.244 1559469.925 4688494.989 1106567.802 4618988.731 2938840.137 2589387.05 3805174.568 4245053.862 3815401.52 4215724.971 1680340.217 9345452.567 4686195.938 1428393.991 3824958.408 2522075.269 4858659.142 5467706.176 3524366.68 1496438.579 1275037.065 5747929.633 4571318.333 8070437.043 11046863.64 4487951.075 7716455.306 10846125.18 8122067.05 11814402.38 5848640.801 9490093.932 4884413.572 13653254.21 5442329.003 5176365.507 7971475.616 10016952.83 12339615.72 13951868.89 12904609.04 672032.8358 548950.7031 0 0 75476.40497 0 950988.8889 1033824.799 6850364.679 862031.1569 1422662.329 1015193.348 6865854.668 8353176.709 4631963.964 6415147.799 2758685.185 4774568.752 10919746.28 12064791.94 9953470.539 7881123.732 4876623.459 8749418.154 3932269.421 1227079.5 1188472.415 10449205.86 9176849.904 6164611.209 1274097.938 7061349.395 11918956.19 12629671.3 10461021.58 4440274.959 11219326.12 8096429.356 9527419.891 7134567.096 5452031.415 4773671.232 7249759.612 7700607.444 7646752.58 91613.31407 102216.4459 240638.7716 155606.7477 C03557;C03782 2-Aminoethylphosphonate;(2-Aminoethyl)phosphonate;Ciliatine;D-(1-Aminoethyl)phosphonate;D-(1-Aminoethyl)phosphonic acid M+H;M+H Multiple InChIKey=QQVDJLLNRSOCEL-UHFFFAOYSA-N;NA 126.0311 112.8 2;2 126.035_115.6 0 0 0 0 3124352.501 3230874.061 786031.5081 1326360.396 2205554.901 2610373.403 2675419.924 2470090.488 2651719.588 2373220.904 1307193.249 3520641.974 1903767.392 986749.3463 2058447.942 1361296.514 2263874.155 3946454.606 1176133.529 1146836.001 2967318.586 2875987.798 1461624.59 1789346.542 2422769.323 2442241.607 2277000.798 1897907.557 2705121.285 1741271.17 2157330.388 2459647.021 1950167.115 2301316.343 1215997.621 1504149.377 1393920.116 2871466.399 3450724.777 2770632.228 3364042.049 3085812.314 0 458476.518 546101.5237 665525.6831 0 305110.788 1211203.759 1167991.816 2500227.299 1592938.944 1247692.649 2138236.111 2086211.154 2258131.859 965822.415 1326273.721 2830363.809 1960512.697 2467762.045 1521341.12 1637476.788 1904272.529 2299761.347 2129734.546 1735568.268 2282286.563 1028906.631 949684.1755 1915210.793 2766914.368 2177095.042 1377341.362 2253745.238 2780915.594 1979748.067 2058784.549 3238070.3 3809321.969 2188523.167 3582827.014 2777515.976 2258190.116 1899336.39 3988238.525 1796546.839 2515659.736 2455071.037 3008900.016 376297.7334 386397.437 471838.2402 572216.3725 0 549574.8476 905747.5326 911288.0164 2806084.42 1563831.649 2284880.935 1903529.147 2050104.049 1995638.489 2383783.132 2209003.005 1817201.078 1650907.293 3590082.956 2411362.835 1842228.941 1881770.351 1913329.22 2271983.763 2421648.136 2009959.172 829533.2929 772125.8535 2194168.57 1957322.42 2771327.128 3014970.115 1884378.243 1817015.677 3856154.205 4191793.436 3655877.238 2050046.339 2971261.484 1916847.203 2915086.848 1915306.945 1702469.779 1869931.029 2481104.941 2509870.019 2134585.069 2160905.104 584380.2304 579515.3506 538041.4871 639450.8708 646123.2338 742202.4729 822102.7613 852314.9732 2271162.18 0 1072248.14 1033973.328 2048221.919 2755495.341 2109054.197 2561727.441 2061928.959 2386195.113 2736281.104 3321757.529 3110433.763 2590143.11 1767365.082 2691475.044 1801522.624 623131.5798 0 2942870.475 3457611.023 2570343.348 1225363.807 2731822.122 3251335.792 3590818.186 2756028.201 2139383.205 3623169.737 2186762.481 2431593.824 2356256.766 1920964.04 1747634.405 2308532.99 2199322.168 1923405.901 691618.6035 623420.1604 613483.8773 593902.2151 C00580;C05637;C05639;C06330;C06342;C11503;C16716;C19837 Dimethyl sulfide;Methyl sulfide;Methyl thioether;48-Dihydroxyquinoline;Quinoline-48-diol;46-Dihydroxyquinoline;Quinoline-46-diol;Quinoline-34-diol;34-Dihydroxyquinoline;Quinolin-28-diol;3-Hydroxy-1H-quinolin-4-one;4-Hydroxy-2-quinolone;4-Hydroxy-2(1H)-quinolone;24-Dihydroxyquinoline;Indole-3-carboxylate;Indole-3-carboxylic acid M+ACN+Na;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple InChIKey=QMMFVYPAHWMCMS-UHFFFAOYSA-N;NA;InChIKey=XFALURCRIGINGT-UHFFFAOYSA-N;NA;NA;NA;NA;InChIKey=KMAKOBLIOCQGJP-UHFFFAOYSA-N 126.035 115.6 4;4;4;4;4;4;4;4 126.0413_133.1 1437021.316 7423028.701 6221165.087 5967604.785 31016602.68 30826777.77 9792666.099 19851979.87 0 31305551.05 18605430.23 25682874.29 26916486.77 25027620.56 14900019.59 32365323.79 25459128.22 13058510.34 20318171.41 15890786.2 23306930.08 34314482.93 15665749.28 12409741.25 29752719.9 28780271.11 17208956.29 21547388.4 25633449 26333950.81 23405566.08 19459091.7 28947544.25 19791490.19 22910231.66 25748137.73 21010711.2 21879808.06 13692868.82 8878287.274 16289649.54 29234720.24 33223707.63 28265658.23 31244606.49 30477217.91 6610528.724 6175661.388 7045151.495 5766458.617 5219504.495 5348337.674 11556579.59 12383109.67 26283904.86 16172064.4 19761763.11 20344176.11 20277876.95 24663263.89 10071888.88 15379951.35 26881174.4 15577057.59 24597603.01 15097165.54 16920146.98 20879821.3 21605762.69 19861991.67 17481059.42 23987385.52 9573058.743 8076369.552 17993591.83 32886050.12 21606937.76 12478634.29 20558538.47 29292603.98 20158869.03 18394849.03 36425561.95 39204668.26 22390665.52 36939155.99 18699054.22 23189008.87 20443289.44 37982425.64 12852028.45 24173631.93 32384969.24 31997420.04 4686381.713 4278265.568 4824401.613 2069449.543 2521870.789 2418821.525 6671007.21 6593249.806 30337367.73 13611516.4 25961577.27 18162912.58 19847188.65 18663805.65 22212349.71 21312271.44 26610712.44 17075733.95 38048055.6 25849659.29 15997258.26 20899262.64 17978421.8 20885616.32 23679748.46 21426228.84 6322303.513 4770795.68 21617221.83 18808859.09 23191013.12 32072467.99 15998523.09 25677707.96 35140969.61 40002948.65 37237249.83 24053732.87 29273234.51 18499560.03 30066961.12 18086600.28 14228537.49 19445612.04 22845379.15 22392469.51 21844128.61 22040774.52 2570610.591 2243224.355 2648645.642 4602980.056 4629954.776 4571189.838 6037638.258 6338555.081 26134228.03 8093784.879 11574191.1 6234203.577 22841593.32 28990559.84 20553951.16 28960429.4 21077781.81 27140298.67 28361392.73 31153796.96 31088961.12 26412110.29 19636090.96 27038648.01 19293944.82 6554228.646 5755074.794 31552899.74 32738392.85 27234827.65 11478506.97 28282923.64 28980087.17 30925782.95 27977619.64 13680785.42 21598774.34 23963149.88 28101171.04 23241314.08 20262516.07 16573385.15 23775713.17 23073369.8 19649292.15 5031592.307 4792573.321 4734066.496 3609431.282 - - - - - 126.0413 133.1 4 126.0475_113.8 0 0 0 0 2477548.847 1926757.022 534022.5244 1351349.331 0 2502971.035 0 1334394.22 1883094.818 1589652.129 0 0 1534706.373 969487.8814 1322934.732 1306197.747 1744930.448 1362889.892 915455.7187 1032956.004 1253229.192 2163097.235 1204316.24 1521987.489 1911480.187 1219623.408 1376582.623 1393714.91 1876629.347 1288258.173 651848.7581 1944980.078 931129.5104 2064768.069 931057.537 1018309.419 1433889.575 1495658.05 2765269.376 1416004.877 1912030.604 1865838.301 0 0 0 2985122.671 0 0 0 596480.3871 1542101.879 1181374.027 1224333.701 943889.8029 1758346.397 1490268.691 0 0 0 1736473.203 690661.9073 0 1874835.515 1037686.578 0 0 0 1020964.268 0 489296.2794 1382984.371 2050473.79 1318799.083 1226564.103 1337112.492 1348465.597 0 1642652.27 1717282.487 1551611.341 1722908.038 2260945.792 1418258.766 1229223.317 1331950.2 1302544.506 1568184.898 1886355.716 1843132.984 1923127.261 546631.3194 426111.9989 0 266099.8212 0 269650.9921 327503.0654 379211.0325 0 1092441.361 1928669.933 862364.158 1551933.686 1307901.611 1673114.884 1910319.109 1665585.536 1547204.118 3005207.184 1791306.857 1264725.083 1328498.083 0 1462205.41 1542036.002 1594309.82 423809.2007 389984.3912 1432866.393 967281.8073 0 2633885.492 1518235.114 1629593.91 2613324.53 0 3051657.373 230598.2326 2319885 1412504.287 1576387.601 1151728.924 1433789.652 1208638.919 1449617.849 1465575.658 1665434.086 1236495.396 0 0 0 455371.7585 0 0 0 487822.4374 1496456.886 1420707.738 891931.8394 836609.8295 1463144.967 1295528.01 1997377.773 1518741.481 1679766.112 1653247.519 1920858.126 2231534.331 1722083.327 1446181.979 2222180.864 2263328.997 1507718.06 519168.2697 458003.2902 1678383.834 2868611.532 2124196.069 900096.7104 1347883.814 2645828.681 1282103.653 1310406.523 920425.9513 1534498.31 2146379.188 2064608.513 1717837.945 990121.0484 475163.6999 1499332.024 1485388.256 1285291.999 0 0 0 608786.5432 - - - - - 126.0475 113.8 4 126.055_119.1 1001336.968 676306.0884 1437934.204 1353669.104 992014.5033 688462.2093 1201842.005 613536.4537 714589.0542 1132786.748 579678.8686 1163862.41 1037898.483 573698.9623 1214053.142 905840.7098 1074595.977 1071466.607 653650.2774 848792.7794 577771.1128 1322652.99 807671.1555 1070858.614 1237078.125 1419878.826 1225014.845 1185304.579 772213.7189 1861426.912 1245178.663 1080433.341 1340318.565 1478958.299 662817.383 1373349.341 1066339.142 1561376.755 1706275.385 1503245.534 1031039.565 1425003.79 1380488.655 1056152.671 1379842.213 1309475.94 1374554.388 1321171.612 1414125.862 1513317.284 1742339.816 1655020.054 1429225.231 1846981.497 1614233.875 1761258.715 1639037.09 1962102.641 2097742.296 1650609.45 1043753.476 1475949.342 1682262.062 1309554.897 1047859.62 788075.5966 777293.1096 474568.7081 1063560.144 778796.2622 925112.1308 931216.175 664017.3968 593199.761 614140.4958 1154445.107 951110.2081 942909.8884 814943.7312 869666.3845 1122874.833 1010562.526 1099521.155 1089118.286 778812.299 931910.5453 943966.4036 738848.5458 694908.1401 739375.3673 910152.6508 977581.4913 985662.612 1082390.482 868002.8637 875204.1136 842975.6123 826998.419 915877.4677 0 1138650.769 1224585.451 1529619.461 1070230.05 988821.5843 1577197.876 1291196.812 1290979.734 1283679.148 1222241.009 1593352.424 1168955.417 1541746.507 1079134.193 1474397.646 1191768.901 1143970.871 1275091.882 1336891.441 1004076.527 1115025.639 1125507.685 1126288.038 968168.4484 979440.7151 1265662.241 1008010.994 1212810.24 1596791.559 1276355.445 1305544.538 1364224.658 1567553.694 1196084.524 864305.3816 1178714.34 1030413.44 1164500.526 917832.0152 1339843.702 1223895.876 0 1032075.637 1731217.23 1194714.96 1087745.48 634486.3714 1028611.821 949579.2588 914438.9349 1016624.915 1187031.46 1066259.475 820262.7869 1366240.945 1161514.027 1335610.352 1695929.23 1159044.856 1175444.768 907319.3799 1325820.188 1361878.076 1371317.721 1754879.199 506825.1095 1367618.179 1260941.989 1001998.902 1412431.975 1283584.269 1570441.638 934716.7551 879690.3951 1288176.084 1091518.232 976897.6561 726701.1587 868091.7233 1212831.971 1101406.898 1054844.049 429679.5885 960912.1564 1418318.054 1230063.371 1260541.331 1007829.962 850105.1521 416052.7797 2586769.209 C02441;C02854;C14602;C14604;C16671;C18351 N-Ethylmaleimide;N-Furfurylformamide;3-Hydroxyaminophenol;3-Hydroxylaminophenol;Aminohydroquinone;36-Dihydronicotinic acid;4-Aminocatechol;4-Amino-12-benzenediol;34-Dihydroxyaniline M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;NA 126.055 119.1 3;3;3;3;3;3 126.055_13.8 845168.1194 719595.8595 725941.4198 543483.4565 680366.3656 991101.3202 646295.9152 738814.0881 705131.8004 424631.4997 841971.9178 594946.2771 642903.2269 812949.1011 744233.1727 1155371.091 790017.3739 750015.8592 822746.5996 716812.7612 776526.1268 933703.1308 837950.5225 728772.2471 981590.1961 829730.2354 756425.4803 878424.0106 898569.9808 885155.7079 898123.3279 797817.5946 822408.3182 827378.218 788733.6267 754671.5321 1012791.585 790647.347 828418.1292 970951.2988 975870.0512 1009154.554 880404.3237 1004641.183 1215195.234 942964.0888 1211972.446 947089.298 1224578.743 918393.6335 1034124.384 1267857.559 990004.6157 770455.2203 1013571.66 1125830.218 1240703.234 1051946.319 1115411.779 1114533.572 933113.7687 823526.4385 1035386.012 1079150.588 878659.3194 807850.2328 808937.8328 723066.7585 759707.3377 849366.7095 687737.4414 674302.5106 690887.3244 704016.6973 1094813.455 670747.8021 777610.5486 756171.2418 718236.1518 937627.3396 744871.804 796006.995 785897.2166 575361.9341 687771.2544 920371.229 667539.5993 757294.5161 673115.6431 712827.0016 649963.0407 707740.1607 772852.8415 811076.1176 727946.6886 715370.7323 858215.7902 1146382.955 877531.4303 658373.9059 557644.5135 795592.6447 619456.0687 716407.6321 689283.1271 806242.1916 657413.9527 795679.5279 596325.0113 922063.8281 883179.3668 820900.0198 860266.0471 813252.7106 819341.9501 998950.1449 1017924.054 725191.3097 721548.5735 704727.6719 799649.6654 801022.8435 694006.0756 780267.2993 892368.8524 854210.7132 894054.0682 817805.6012 981411.9273 1044505.009 981098.3002 777784.7714 804260.3015 1050309.759 846199.9781 839622.2856 840942.4861 795576.2217 877825.4557 873964.9817 942874.9987 1007033.989 1162038.88 904602.9578 975890.6071 810652.6438 947683.2788 877180.7327 618494.0526 575347.0284 680213.8597 718805.6275 739794.3432 686145.7661 785603.5302 837359.0137 908041.4357 774341.702 786460.9385 764641.1963 788754.156 984954.7577 869619.1509 703769.2041 853679.351 700452.6929 761865.9116 778137.4825 530811.7622 948778.1233 932158.3926 977028.2278 817391.1935 796298.1498 870391.8177 796880.1482 801253.9298 719779.3555 1121351.031 858123.8838 786564.8668 893150.5119 841652.4508 1426422.101 1101737.766 1037513.687 1116298.517 814496.7909 909051.5386 877447.7484 956986.8584 C02441;C02854;C14602;C14604;C16671;C18351 N-Ethylmaleimide;N-Furfurylformamide;3-Hydroxyaminophenol;3-Hydroxylaminophenol;Aminohydroquinone;36-Dihydronicotinic acid;4-Aminocatechol;4-Amino-12-benzenediol;34-Dihydroxyaniline M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;NA 126.055 13.8 3;3;3;3;3;3 126.055_285.1 657151.3046 562360.0648 559913.3868 2587676.612 639022.5466 1190157.803 2073770.908 1234691.883 1015157.606 540085.8944 1891129.171 811973.9016 1865941.804 2214747.525 2075092.178 3404239.913 1669123.187 1163035.095 1418665.076 1451650.848 1370485.571 1390151.542 827043.6573 1057940.276 2244181.583 1575597.922 1662157.416 1338844.06 2626265.268 519385.316 1796083.863 1175402.649 1527514.165 982745.1608 668724.9328 1722073.526 642862.0878 1713855.458 2088076.131 2117101.876 1947120.759 1408513.123 1595667.259 1110495.689 847060.9003 2004916.434 3395329.197 3000467.315 2698449.11 4936012.097 4281039.604 1096962.616 2638618.135 1100397.566 2297257.178 1811207.476 4444651.228 1522074.216 1199178.473 4405475.639 1392147.885 2010966.786 3757377.969 1072703.402 1863327.19 1045086.007 1044848.105 1280505.95 1251454.537 1135121.077 793077.9099 830966.1301 840072.8965 1713435.402 811497.0055 1192226.178 1370006.445 1091902.005 1436573.056 1276019.987 1393916.68 1204489.078 1565040.764 1668582.233 1036748.484 1053607.721 1188197.598 864428.4243 844860.8771 1239880.456 1338619.743 825559.3522 959822.4668 869033.1982 1364466.937 1141956.67 1082469.319 1307290.962 681368.7544 1878967.06 468871.8543 1512801.689 1188510.45 917834.8881 836263.2008 919954.8824 1144811.029 1539671.769 1094429.57 1018362.984 2104395.171 2451501.812 2355984.655 678869.8865 2816169.607 2235853.212 1270611.665 513134.7528 1725504.412 1529188.265 0 428971.7778 1606752.899 1665241.827 1982943.448 1853488.462 1754955.405 2382929.708 0 324903.6779 2680983.187 2310873.947 802333.6245 1412355.875 1107812.978 1954964.567 1020097.739 0 1966116.464 1950071.747 2198890.054 2465422.763 3601739.274 844404.8562 1863110.954 1699413.709 1986895.609 2376371.853 1037746.517 2784700.515 1107126.507 447804.448 1507694.253 1139330.318 998866.6282 1373441.055 2016667.516 1548113.481 1850016.704 822996.9803 3858053.712 2442572.248 1603284.109 1195444.542 786639.5902 1279517.638 1313903.358 879631.8348 2887579.012 893823.8046 1920243.389 1924294.906 1199684.511 1160954.083 1530089.79 2010038.073 1663698.124 2801856.487 0 2589664.043 1546101.292 639412.286 1542549.191 2624413.861 968837.8467 1934588.643 2696563.669 0 3228691.437 867356.1078 2632499.313 C02441;C02854;C14602;C14604;C16671;C18351 N-Ethylmaleimide;N-Furfurylformamide;3-Hydroxyaminophenol;3-Hydroxylaminophenol;Aminohydroquinone;36-Dihydronicotinic acid;4-Aminocatechol;4-Amino-12-benzenediol;34-Dihydroxyaniline M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;NA 126.055 285.1 3;3;3;3;3;3 126.0662_33.3 22639.16042 0 0 0 5594568.22 5086215.565 2725421.722 3313157.082 6191399.055 2088158.083 1796198.346 819463.2574 3356880.996 1529731.448 2558353.02 3296829.651 2094571.489 2453642.849 1987562.443 3040649.653 1238411.992 1661014.393 1448193.888 2313688.321 6023066.702 4676344.25 3716513.532 3355568.909 1579967.647 4541355.476 2588037.773 2271670.866 3706842.55 3254159.305 3200538.562 3243679.517 6075126.295 3279113.608 1106491.06 10059.54651 2458899.796 2623766.496 2292165.563 2451993.425 4638031.477 4487037.132 0 2541659.018 0 0 0 0 4560121.252 4958556.367 3350792.045 1552083.412 0 2402773.242 0 2883821.643 2537206.938 2678995.841 1473516.315 1659214.993 2434279.738 1974978.114 5745327.996 2208648.927 1168703.569 3860728.345 1788596.752 3911468.833 4112460.422 4099953.09 3617708.759 0 2342106.054 2929842.748 3988798.52 6573628.439 4196634.884 2159218.265 4057625.232 5883267.921 2793741.712 3157721.99 5263353.997 4979407.78 3745202.414 3977893.493 0 2689963.793 4376264.277 4425092.404 0 0 0 0 0 0 4517168.219 4373800.205 2741794.282 4119368.999 5835177.696 2524882.79 3102076.416 1318649.276 3900118.475 3370161.021 3955712.974 1789454.017 2488738.855 3450333.291 1967973.046 2714160.954 2166986.256 2593960.57 1720965.079 2957884.474 4185754.554 4132552.601 4904771.233 4179973.161 1652588.99 4057097.076 0 2593392.383 3229517.529 4562272.842 2078185.46 2938791.422 5246016.081 4402531.415 6164993.451 1941210.025 2166278.744 1834800.111 889845.1571 1712915.819 4622020.03 4702029.692 0 0 0 678291.024 1401494.851 2500292.507 4337743.91 4686197.173 2748010.653 4305521.552 2878847.932 3689212.271 2912305.362 2224128.394 4701254.948 4194727.413 1784055.786 3590500.754 3823581.571 2913278.777 0 0 0 3151080.592 1661808.085 4416879.337 4004007.456 2825557.162 2470167.297 2706580.164 1852896.463 1291740.389 0 7728263.649 2105590.314 689907.2739 1461288.559 2022791.022 4295605.051 982401.6858 1799996.821 1975170.261 2833104.86 4089411.787 4770308.813 1495638.399 1037971.442 916534.1294 681022.1459 C02376 5-Methylcytosine M+H Unique InChIKey=LRSASMSXMSNRBT-UHFFFAOYSA-N 126.0662 33.3 3 126.0824_32.8 0 0 0 0 4107911.104 2916642.185 0 0 0 0 0 0 0 0 0 0 0 2026023.183 0 0 0 0 0 0 2827481.52 2779431.991 1371235.173 0 0 0 0 0 1532131.597 0 0 0 0 0 0 0 0 0 0 0 2577926.294 2891150.014 0 0 0 0 0 0 2670829.19 2699382.248 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10397525.4 0 0 0 2353007.309 2362220.029 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2689296.263 2865557.894 0 0 0 0 0 0 2246370.309 2404388.035 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2156375.849 2285357.461 0 0 0 3847018.011 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2212073.004 2423037.252 0 0 0 0 0 0 2123933.912 1784834.625 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1909829.037 1653116.921 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2397411.917 2168093.194 0 0 0 0 - - - - - 126.0824 32.8 4 126.0913_35.6 6661893.534 4566265.879 4148720.514 4770059.937 946296249.8 907509937 28210041.97 71596740.85 237090219.6 91134640.66 109014047.3 68157333.28 145907301 49008153.1 108322992.1 92701814.97 47791769.14 107650945.9 95318655.51 32890673.83 95805215.3 32126349.45 19720167.41 48921501.4 850952706.5 851854250.8 194970939.2 52005842.97 77399839.07 5371067.93 96544157.77 56903418.12 199191676.5 117654978.1 31021326.28 52714709.93 53230049.15 28604620.26 14411542.27 36049676.33 53690851.3 80630811.39 60428274.93 44303554.44 777294310.2 848077811.3 3891927.628 4540641.791 5124654.566 12614376.91 11093007.99 11535279.87 926513871.8 883219508.9 59560134.49 48830945.54 105560425.5 43637946.58 27812906.63 97848264.91 26992826.23 30771428.8 29896972.59 31730900 35062683.44 48937226.94 120080663.2 22214986.82 234127453.6 62397841.99 39823227.42 36412105.46 759499617 800520903.4 79827332.64 158680970.6 94714626.19 68877805.4 73639735.29 90141320.09 97371333.59 35086173.69 39765309.44 105061065.9 77288759.29 363950415.5 65519687.98 162403421 42245524.35 54957608.39 50740794.13 68572045.63 873458677.5 882212891.4 10521973.18 10706008.77 12311265.12 0 0 0 840032701.9 798933847 30210254.01 170840751.9 199425047.4 32469522.22 53457525.27 34938422.23 0 147206221.6 140755348.4 26742247.09 62593662.49 32173487.58 79394149.8 46239520.08 44016788.14 46199594.78 32712306.2 41131497.53 805761590.8 813270949.9 29756618.28 7953140.439 166764441.9 265201308 12176724.7 104627500.2 73628407.52 216613155.8 170165937.6 190333380.9 268233638.3 64340507.67 143711224.6 20667790.49 92241153.05 68761289.27 0 18711581.46 870721861.9 901394627.9 0 0 0 6794777.65 5012676.784 5768602.585 822833004.2 814456692.7 41803549.82 48144857.15 108294951.6 60802442.37 96741362.04 77676025.69 15076234 4795933.423 68527289.2 174510472.3 72061402.03 141396247.1 13565375.4 17627062.24 15603672.14 82998151.23 56153408.76 805931864 759412511.8 80462110.99 87423565.54 30423955.03 71811747.78 134694234 87250686.68 93489692.69 109567282.6 64514857.6 71190004.52 38214730.6 106044102.2 79378017.17 75299659.85 85048806.53 106776260.8 873886211.6 912901474.6 5327900.444 5925223.357 6067906.773 10531817.27 C00557;C07330 Cyclopentanone;3-Methyl-2-butenal;3-Methylbut-2-enal;33-Dimethyl-acrylaldehyde;Senecialdehyde;Prenal M+ACN+H;M+ACN+H Multiple InChIKey=BGTOWKSIORTVQH-UHFFFAOYSA-N;InChIKey=SEPQTYODOKLVSB-UHFFFAOYSA-N 126.0913 35.6 4;4 126.1002_32.2 0 0 0 0 2564126.417 2896788.47 0 0 0 0 0 0 0 0 0 0 0 0 2017090.273 0 0 0 0 0 2420951.168 2437561.758 8864310.615 0 0 0 0 0 883712.1533 0 0 0 0 0 0 0 0 0 0 0 2190176.247 2706009.522 0 0 0 0 0 0 3485649.195 2704403.27 7248791.868 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2559384.655 2473399.34 0 0 0 0 0 3145320.68 0 0 0 0 0 0 0 4182513.464 0 0 0 0 2816957.745 3351009.209 0 0 0 0 0 0 3210376.251 2772963.178 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2601946.928 2523033.803 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3390090.565 3818846.011 0 0 0 0 0 0 2809506.882 2672247.363 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2541821.576 2551107.193 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3640370.913 3401812.401 0 0 0 0 - - - - - 126.1002 32.2 4 126.1026_10.5 117211.2346 243730.3828 258923.1799 181713.8617 131666.7323 9527.741994 34308.03692 45710.125 111452.874 24192.31489 0 38908.34242 98871.88846 46224.67142 0 0 20413.98101 0 63151.62024 0 71449.16971 115189.5231 0 0 0 297860.0145 17382.71642 0 45212.18736 0 0 0 59519.18306 48478.90579 0 452405.6593 144547.9785 139532.7793 117815.9895 0 0 42739.4336 16960.65809 21105.03638 0 184237.0931 428240.8661 257450.535 287939.6899 95945.5951 363081.0755 100657.9697 48490.47203 51184.66951 79719.02477 85613.58967 100463.6691 53919.18371 66856.42972 76462.99426 67311.61852 53962.62173 50058.53242 58194.18686 58236.45439 0 76218.23274 0 54959.09503 73159.1039 65847.99145 118209.7897 148332.1036 80198.92382 68334.36273 76159.18825 55831.49688 65300.46435 57347.92586 67023.54904 0 66181.18965 61842.19996 105681.1732 72444.58753 86228.87488 64337.02474 59598.11917 76435.68293 83285.49404 39179.65016 0 1776252.16 1174316.734 75046.44671 86242.01032 73951.13241 140664.7538 214281.0369 80006.77249 87649.51878 31204.73965 41557.58689 34630.71632 97277.57158 78919.87812 61604.48544 48959.52781 190761.7844 96448.72544 81161.15182 0 0 68626.48899 0 65020.05694 50740.2984 16566.44866 36362.73125 0 75363.68817 36689.15631 65561.42309 56934.05039 0 52432.1791 62398.84588 826660.9888 89290.56279 0 60442.07926 0 40671.06637 33185.28951 99586.92482 63494.06438 40007.51379 33187.07325 0 0 95035.10872 1756266.64 66795.17901 133676.6413 90492.80591 70601.78707 66661.29445 94399.41453 73235.90158 554781.5141 0 323047.9712 39568.6181 55214.17398 45917.08522 55444.42135 0 0 43974.41696 56461.17125 51624.33333 52329.39259 0 0 0 61037.2499 46522.62879 111263.0987 46102.15154 67164.62321 0 0 0 37544.03717 34040.33393 49096.77571 0 0 0 0 42242.39807 41837.05941 0 31685.28581 35079.61568 40415.67497 46676.4791 54819.86654 89802.68168 74082.48904 64958.02714 C05127;C17928;C17929 N-Methylhistamine;1-Methylhistamine;1-Methyl-4-(2-aminoethyl)imidazole;Ntau-Methylhistamine;2-Methylhistamine;4-Methylhistamine M+H;M+H;M+H Multiple InChIKey=FHQDWPCFSJMNCT-UHFFFAOYSA-N;NA;NA 126.1026 10.5 3;3;3 126.1026_91.5 2176540.402 4918129.58 3974850.837 4302358.185 1208570.539 986637.1142 354754.3348 294735.8625 2174326.09 430421.0001 476457.4748 734064.4196 518039.9141 391225.1767 0 0 328842.1559 495209.3605 381728.1978 471019.9941 1086776.901 959625.3578 488436.5831 346847.3187 831224.8929 828066.589 1339724.74 496315.1793 480961.8861 394345.81 0 570724.2293 696061.1239 1102425.985 375624.0161 2205267.838 1210757.434 430522.8665 584131.2503 734157.3699 0 516631.6168 304465.5515 930930.2426 889168.3669 1121496.844 3290028.742 3896371.143 5197320.609 4989097.535 4218506.998 4213006.46 713326.7908 519733.8705 1518008.271 394143.157 1034233.622 436663.9197 801052.7993 987308.9826 926662.9801 678402.1061 1046283.253 2029755.74 953354.31 0 760268.4364 0 1486074.625 494429.6466 385883.6221 537197.8911 525529.105 466281.8442 1465856.083 1405284.146 1011868.3 426271.0296 569918.7352 860727.671 0 917853.8836 0 120859.7766 582058.7658 1971843.224 752123.4681 831066.1127 1058491.531 769633.8075 421477.5814 0 1058981.348 1071120.26 3638194.559 3781296.284 3944198.784 4124299.513 3879401.919 3764815.899 247102.0285 164113.3975 0 1091498.869 1736758.81 624552.7947 542058.7107 485860.4716 1421400.242 3709050.779 789346.7881 0 0 385362.2738 0 433604.553 219706.9878 1023768.575 743323.7235 0 144421.577 200330.3759 1090588.642 520762.9962 0 1793626.51 358548.9764 530504.7913 1809880.968 0 797670.795 0 1166996.935 598507.8673 2983340.534 212266.6582 615450.2667 731073.0133 0 0 750391.0604 811819.5245 3325183.916 3072375.653 3981896.525 3199181.246 2936481.376 3192651.709 298615.6125 274738.5378 0 0 428862.075 192482.3632 789448.0536 735883.0211 0 0 0 991369.8961 1232188.883 1300115.272 0 0 0 914609.7533 391486.9252 346986.6656 280720.0721 1216688.43 0 0 0 848614.7083 0 932841.0498 0 0 0 0 955319.8521 946522.3615 0 405813.5113 0 768503.8313 746957.4239 2860870.142 2946292.961 3408583.793 5047306.589 C05127;C17928;C17929 N-Methylhistamine;1-Methylhistamine;1-Methyl-4-(2-aminoethyl)imidazole;Ntau-Methylhistamine;2-Methylhistamine;4-Methylhistamine M+H;M+H;M+H Multiple InChIKey=FHQDWPCFSJMNCT-UHFFFAOYSA-N;NA;NA 126.1026 91.5 3;3;3 126.1107_25.5 0 9916.167047 0 0 0 0 0 1760162.024 6541678.627 2260998.77 2863011.773 1404569.878 3643916.09 980626.172 2844946.15 2241073.35 1251695.378 2889280.046 2307743.295 793918.0073 2260491.467 28927.34624 372756.9517 1385484.639 0 0 4843669.163 1298010.261 1867504.203 0 2296455.491 1353427.475 5184155.579 3192843.887 0 0 646149.1041 1914123.781 0 0 2712532.869 1618737.852 1803577.451 1460740.218 0 0 0 0 0 393116.5003 0 412297.7358 384762.6439 394574.962 1268578.474 1586220.302 2603049.63 414090.5683 393759.1046 2312167.55 404881.6485 399032.8662 353147.7052 738633.7645 424212.4268 1806421.878 2938045.881 389403.1359 5147138.883 1328466.511 337881.6514 339228.4695 0 339287.8385 1727627.235 3343837.267 1861858.731 1466641.379 1532679.897 1339417.295 2158204.255 1927879.699 281134.1993 2245476.346 1491197.005 8065975.124 1651271.576 3608228.067 1160697.49 1559495.653 1247585.737 2786608.57 0 0 299101.7303 270509.3844 351809.1017 94344.50648 0 55378.30024 88624.84686 72968.44412 782290.4602 2855442.993 4820898.837 737883.1228 1130766.954 502937.1956 1874432.195 3608305.288 2395722.377 725325.5524 1167966.241 1803548.695 1136519.269 964895.1999 1374644.41 735554.7135 1764013.316 2442681.242 85683.67492 41772.07387 1215583.231 1170332.477 2767065.098 4383875.115 556118.2535 1939929.531 2349052.827 2705661.762 2561912.703 3354292.647 6453174.055 1092246.098 2260469.841 470454.1273 1802952.334 1101682.376 0 3038704.676 45847.30734 60005.27126 0 50238.74819 69684.76343 247457.8428 238466.482 258308.2125 0 242567.9286 960585.9505 1536231.93 1596108.806 1282151.452 1763592.862 1248326.326 0 0 2769339.02 2791614.616 2295948.28 2682599.171 0 0 0 2088143.563 2204116.953 341382.8255 201850.6437 894210.863 2184754.652 242610.9568 2091612.208 1935661.619 1633155.117 1617369.319 3102425.366 3085216.387 909464.6416 0 2024695.922 1252681.544 923406.9211 1683637.314 1730924.333 763205.1464 178572.9691 252129.9388 0 0 0 C10771;C10780 Leontiformine;Retamine M+2H;M+2H Multiple NA;NA 126.1107 25.5 4;4 126.1172_32.6 0 0 0 0 5316258.448 5125700.635 0 0 0 439799.6427 0 0 1797497.328 0 0 0 0 1299882.919 1142905.394 0 0 0 0 0 4558325.761 4502451.1 1430005.029 0 0 0 0 336241.2249 948187.3829 0 0 0 0 0 0 0 0 0 0 0 3965590.164 4206941.298 0 0 0 0 0 0 4148260.261 3826822.511 0 0 659099.8314 0 0 136248.7957 0 0 0 0 0 0 0 0 3915198.329 0 0 0 3037708.753 2971292.393 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3664047.027 3136754.393 0 0 0 0 0 0 3244084.504 3166244.651 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3009716.391 2908384.438 0 0 476457.9294 1613914.899 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3202072.769 3517256.23 0 0 0 0 0 0 3778041.315 2950004.763 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2458432.693 2487121.234 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2900986.809 3173683.961 0 0 0 0 C02290;C06850 L-Carnitinamide;Bethanechol M+H-2H2O;M+H-2H2O Multiple NA;InChIKey=NZUPCNDJBJXXRF-UHFFFAOYSA-O 126.1172 32.6 4;4 126.1278_11.4 0 100827.9767 0 0 31900.00812 0 38541.63051 0 0 0 0 86607.24223 0 173294.0059 0 0 0 0 95894.38356 0 0 0 231369.1397 126523.3286 33782.47892 0 59201.72078 0 0 0 0 0 0 189833.8502 0 1913157.208 0 270749.059 108367.4917 84356.62479 644710.7838 431436.1529 0 0 0 0 0 0 0 161734.0672 0 156958.1281 0 132224.5923 115135.6391 115139.1931 104575.3229 101867.7925 148963.4798 163576.2067 113825.8543 148248.8363 210371.5837 231297.3403 219863.3406 126111.7694 173633.9327 99225.27014 107274.1165 110675.1146 0 116587.7307 0 125535.7306 141589.591 131308.8535 141190.0659 105097.756 107363.4099 108565.5391 0 108245.9783 0 80339.04629 147188.8657 199923.8098 113400.2667 69930.81026 105749.9089 240162.7105 119665.7621 0 3893792.962 537110.8529 90709.07718 109478.9086 0 52415.76495 0 58094.87237 0 96675.76852 66232.07365 77354.10317 0 77195.88489 79159.67985 98188.8165 151554.2137 1752725.057 96386.13313 91215.02973 121980.3387 72367.10556 0 242102.2777 604629.8529 80383.397 80790.28752 375755.1538 107703.6894 65024.19356 106968.9413 75949.93495 145539.4825 557162.8455 91932.26564 173552.7984 101309.0211 0 85935.80798 0 0 82915.19407 89400.16401 45728.26343 102128.5888 76954.67434 52906.40913 112770.0246 43000.3305 1928109.489 82075.98238 72946.07178 65644.4275 67984.50457 72230.0772 84436.57298 0 79785.8664 71218.64506 74833.66097 83201.36828 213502.0141 120997.4768 73303.88842 0 93225.58658 127178.286 98134.72076 118235.635 112150.5397 134268.0474 0 141947.6046 98158.15416 92579.02252 94354.68084 129349.0117 76584.23564 0 88231.30003 60994.74771 109074.8223 75452.00592 87348.09154 3388295.586 63277.19476 79356.14389 0 980986.0961 54373.65449 103547.1781 77586.9215 68635.0292 80386.38877 70664.1644 40974.69524 0 64983.70802 67612.8705 C10138 gamma-Coniceine M+H Multiple NA 126.1278 11.4 3 126.1278_95.4 0 186818.7957 0 0 377627.0456 235003.2514 172970.4726 0 0 0 0 123993.6587 0 244087.0235 0 0 0 0 153634.7374 368901.275 0 0 184551.5676 196730.3604 258799.7166 309853.3275 275746.1466 0 0 208848.2289 0 234822.6504 0 321107.3975 0 257284.7258 0 258907.7343 196595.5955 183913.2917 262706.5273 291410.0811 0 222450.9118 0 0 0 0 0 351806.4164 0 0 0 115529.3749 102105.4281 159913.3039 266291.2441 72625.99723 120783.6249 283503.4687 68323.99614 357479.2415 445483.6123 871180.2978 485080.5916 253616.2053 237844.6311 479720.2591 193053.445 247868.1824 0 158767.3058 0 218095.442 215970.9142 256177.5322 568327.7465 245439.6025 328451.9562 270425.5849 0 207391.85 0 193513.8393 268278.421 0 221338.9199 188346.4887 244258.6911 275798.9619 264239.0365 0 921219.4035 522702.0957 317586.6507 686281.9177 0 431281.6613 0 223684.0881 116157.6401 213814.4082 434345.9316 0 0 128985.2524 183151.3292 426930.2999 671726.8028 331194.8295 448742.9292 211925.3727 393354.7102 254681.8872 0 326909.0536 461216.0821 142847.5893 267308.4977 491005.1107 155022.317 199699.2802 582887.3732 267087.7565 241873.1652 315318.8657 170572.0507 265700.2705 530428.2205 0 281298.3975 0 0 77780.92868 660919.8217 140150.089 107621.1099 82308.24636 417376.8743 318797.238 374508.0789 303208.8746 0 0 348074.5291 292181.4688 361496.0218 293214.8706 26628.98128 53268.36093 385857.8505 166604.585 256549.0234 45069.88349 310934.9629 275539.1461 0 164248.7181 345803.743 240373.5718 276828.8396 423133.924 903572.6346 0 0 186723.0635 129677.9085 54642.92476 53216.43035 762329.6894 0 195750.9177 79396.83779 277537.7172 438821.6652 875405.5883 0 191297.8283 513461.5396 0 392574.2057 211927.3776 371141.497 384841.0867 213898.723 163981.8386 296362.8049 0 0 156633.9135 307782.827 C10138 gamma-Coniceine M+H Multiple NA 126.1278 95.4 3 126.5279_117.3 179506.2734 206179.3558 179080.8933 324518.3367 1579779.894 1791652.732 784247.4907 898912.9474 1103559.372 587979.1972 1580637.868 773137.6585 1422706.619 752606.8919 874610.7416 3444841.79 1064341.453 371545.6502 1541028.469 1237184.628 1365293.106 699324.2006 774429.4869 1982131.42 1586340.017 1654865.345 728961.7802 1558632.787 1551898.834 1444417.053 879418.4926 911841.5096 2629188.852 940429.073 671598.9381 1545364.317 2258566.103 1425360.601 808420.5858 1172094.618 855712.2517 1599061.749 3917376.166 2604008.658 3945302.307 2332567.818 256712.4939 77164.9388 330206.0602 0 315590.6327 543674.4107 0 0 1028828.126 0 682740.1265 0 2876030.976 0 0 0 2264927.487 0 1376120.761 0 0 938158.1466 1509755.353 2762260.806 951798.6179 0 597939.3689 0 812211.0735 1137266.929 1054588.059 800920.4517 610427.6037 880249.9313 831357.9356 824174.7787 1345651.226 1691233.962 739584.5172 1064603.1 1779235.377 658696.3941 0 835850.1997 872361.2793 663644.9431 930859.0277 664850.2989 0 0 0 0 518107.0301 540289.3796 0 936941.0381 954545.4957 1066880.713 732403.9294 982260.1948 1987354.792 0 646357.0193 700144.083 798346.2404 845248.4509 2752651.023 988546.7621 696533.0651 1024788.649 0 672674.7846 1213087.072 517442.2815 0 0 933036.5375 894151.1154 0 1442598.815 1169263.934 649835.3552 3773801.107 3487347.392 2557581.317 1271135.051 998188.5998 2331821.43 873183.2316 1096582.111 3880761.733 1077990.817 533764.837 0 665420.8565 809964.0651 464482.2279 0 0 0 269669.1022 311874.5891 598715.6364 0 452828.2877 0 0 0 1074173.351 874558.8451 1257726.069 2227081.25 1359780.387 2105106.224 1214793.876 789492.0634 1604371.157 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776156.554 907536.7899 641056.6173 706308.4855 594688.3669 1089701.363 1090323.429 748435.4729 678794.7597 805677.7122 984902.2829 745710.2313 573833.2864 538543.7355 484896.3606 754270.5155 644509.4539 717707.7393 897103.1666 307859.0714 567268.7973 696923.5406 661444.6192 779391.9849 1035261.33 834973.2657 630572.742 740507.305 908305.38 925739.3618 753146.9882 882233.0912 751944.3801 305615.7194 0 127240.6708 279214.4317 409918.281 492973.2886 1146169.485 479553.8379 855244.1405 614507.3705 686068.364 870063.7139 1034428.043 717393.8762 863540.1713 1359071.758 1375918.615 356288.8999 681368.4115 693115.0766 621850.3315 1358296.652 384756.8109 1105472.656 643779.8696 1052962.337 320028.4733 814094.1838 495231.4242 535726.3465 856727.8846 558458.5072 571506.6646 696155.4656 709438.4061 873501.4833 720078.6955 664026.2587 911923.0232 972240.8671 578885.3613 656028.9779 700561.3137 881683.8748 806083.3235 799164.9019 560726.2915 622759.0891 255729.3209 65279.39813 546027.5045 445148.2322 226278.2607 90213.18033 695729.3401 529463.0943 806432.0097 600755.9419 659329.3283 1177760.483 1357139.928 1511699.532 742328.4683 791955.5739 829518.6337 1019663.173 819103.6075 584642.7145 800441.3869 623928.86 682564.7833 782870.2445 756478.9432 677341.7233 392362.8349 479921.2347 680622.6434 737565.5267 560998.4982 295164.6577 924761.395 901875.3086 678550.8879 592801.1691 624781.6686 728966.8677 971008.7091 789396.4492 1326726.696 237095.0608 838329.7088 621002.1995 558414.219 837669.0529 634680.6775 531949.8997 380605.5346 275554.9496 318290.0616 386975.8484 0 299262.5099 690240.965 631404.2041 920284.8506 963223.6247 554908.5443 721751.8912 1341407.919 620234.6006 1027700.92 832426.0102 849945.3636 616584.2922 616108.2205 1006896.715 651629.3806 966348.0845 855784.1554 838156.7393 925152.7794 621604.9553 512987.0065 923662.875 739041.9303 679100.2917 649215.412 830777.8407 529875.0012 718494.2674 1041051.775 587707.2891 845365.8857 796703.1897 486233.3938 487690.1136 882780.2711 607316.8482 733948.9416 642733.3491 611618.9367 297725.1684 0 515524.7792 628590.3184 - - - - - 126.9675 287.6 4 126.972_285.2 830316.8125 605316.7983 626601.2451 419413.5738 1117960.693 1491983.449 897071.22 1435766.322 1481517.959 920249.9008 1157708.434 1527026.56 980424.5453 1131062.699 2501311.856 2817461.238 3002865.876 2184660.814 1401220.261 1409551.335 1157745.537 1564271.927 854363.135 1315849.098 1588467.321 618451.955 420352.3481 1103740.985 2030623.226 2522862.391 2181242.06 826047.7603 1881685.668 658266.8762 681062.451 579221.0234 1178868.838 1601751.768 865683.9719 690226.0389 1028983.504 3128746.6 2336942.481 3502195.904 2356778.59 1025731.823 432076.0501 1483916.708 605705.8321 787447.3854 724752.738 977740.1098 1815130.073 740398.5103 1477476.338 2069076.356 2663459.033 1346880.529 1204032.204 915623.5365 1128062.133 1345918.82 2185356.698 3537535.2 783877.174 1344049.259 1193080.968 1252743.261 727815.5171 3147169.352 764112.1421 1471652.582 627575.7721 621465.2516 713718.6199 933411.2958 999192.1531 1151749.187 1008857.498 2161924.584 3668803.856 4514192.436 2292443.107 885966.1968 798498.9891 1274997.894 1003882.143 645868.5158 623658.996 960842.3679 602268.502 762872.4125 973241.7623 835683.1836 815415.9651 735806.4399 1470403.41 673063.1541 1001300.714 679168.6397 699016.1158 577580.2125 1164229.902 948720.479 1147500.741 1380058.894 3381334.178 3108350.987 1541912.801 927151.5483 3211532.237 2671965.283 3266981.06 1009613.038 1766396.298 1803616.094 1454969.801 937968.1716 877081.1395 888298.7321 421689.5931 447133.555 888492.6846 1441983.522 1187685.599 2132096.848 859238.5097 1738102.339 2244986.278 1654341.97 903648.1169 540850.3225 1230464.698 821368.5204 1962435.598 438274.0437 995935.866 1773610.73 536852.689 419376.2316 695831.4753 1399865.168 935200.5792 956618.7695 1850312.432 2251924.59 753685.0365 842299.2632 564895.7098 776143.8338 2523220.244 1019870.919 745934.5786 1231992.482 954125.9754 816598.5573 1864857.86 3640787.381 3063888.753 1426513.79 1318599.96 1350473.379 1561576.444 2386918.727 2130786.65 560424.8141 565557.4246 583520.0181 480665.9608 1373975.364 1929652.824 1535619.57 1550757.531 945476.1533 1046811.106 981445.1666 597708.6151 637381.2559 1157888.451 715388.9106 1321712.859 453192.4518 1598813.95 1010982.831 3276118.956 1746076.97 697604.7085 729066.4071 638363.3345 2725392.012 682936.4917 C16182 beta-2356-Tetrachloro-14-cyclohexanediol M+2H Unique NA 126.972 285.2 4 126.9833_162.6 0 4048903.012 2988702.357 3251443.653 2510266.374 2717259.608 0 2456587.845 2128071.193 2352926.44 2380632.23 2314428.947 2454552.212 2480861.643 1835351.389 1306885.029 2478315.636 1820796.024 1787147.181 2229318.632 2335290.004 2001043.739 2223055.628 1784070.504 2713619.616 2138719.556 1889082.022 2189534.221 2023086.878 1351163.402 2033546.702 1844106.202 2152941.159 2121003.813 2142612.956 2283182.143 2466113.764 1969586.006 1642578.293 1910297.557 2051924.319 1623961.287 1607813.283 1625912.8 2160633.166 1983691.262 3122956.226 4326979.984 4671591.281 3883459.517 4431193.442 4518234.215 2072258.566 2339798.045 1466498.845 2208564.965 1525819.094 2034987.163 2316530.646 2272626.862 1929901.509 1766990.726 1756223.374 1769641.755 2966361.026 2777073.557 2477345.351 1908459.341 2154498.947 2179945.601 2878981.303 2692933.605 2198581.563 2107660.55 2143169.106 2265105 2057528.836 1777334.911 1859005.005 1863864.662 1885537.649 1798981.905 1876198.354 2455053.731 2042104.574 2523792.813 1977519.177 2101040.646 2265091.223 2044090.961 2116198.74 1990553.641 1874707.394 1822526.91 3474330.296 3694688.27 2821182.166 3353289.407 4206899.508 3818048.747 1707014.93 1858009.279 2054493.231 1917448.771 2174413.158 1976299.655 2022918.285 2505093.353 1793014.289 1661773.517 1810346.079 1728132.771 1729585.636 1626152.413 1821824.957 2155861.147 1834942.713 2067930.162 1580178.35 1650471.324 1210916.397 1502976.494 2242825.283 2080595.581 4742927.481 1828801.197 1760013.42 2257160.15 2613742.694 3540756.165 1791585.258 2181365.563 3535715.179 2766565.042 2877537.723 1972540.547 2168501.696 2022137.447 2146683.848 2034323.587 1538951.487 1474933.191 3381188.149 3090923.409 3189724.976 3601098.432 4414253.429 4149801.179 1953168.705 2148399.065 2162209.382 1992784.446 2222904.644 2119529.377 2182939.921 2274342.676 1903670.578 1832427.605 2022729.116 1960169.687 1946948.121 2149901.278 1740659.967 1615359.504 1510191.623 1990009.327 2016912.33 1889982.865 2017783.53 1587941.815 1949957.568 1766536.527 1622714.07 1699021.05 1803511.051 3284729.868 1900138.913 2026078.34 2630135.752 2252573.978 1925337.594 2296083.338 1758108.651 1606996.487 1537106.342 1774523.362 1820070.543 4103840.157 4272013.527 4066036.277 2128340.128 C19395 Dichloroacetonitrile M+NH4 Multiple NA 126.9833 162.6 4 126.9833_291.9 445137.2026 681962.9637 592772.9503 375754.8779 554662.4029 351761.7836 626138.5641 363984.9481 522150.2535 645716.0924 562440.2392 496715.8219 525063.2573 507273.7244 365079.3441 620267.7717 499465.5591 529886.7063 718644.362 593210.5953 532032.1306 390226.9256 210493.9976 975687.1119 865318.0844 592879.2437 455832.0109 606306.4989 335388.6446 645773.0656 637445.9054 658732.3467 666298.4467 639220.8621 393850.2521 696783.9368 467923.7969 502012.347 526962.9315 486557.8656 531805.3715 329956.6309 609148.9239 655908.9128 464311.6665 365978.1604 324261.0098 503146.7092 369624.4463 638368.89 490969.7323 349043.875 549331.2212 614889.9011 715981.7482 438219.991 530411.7128 624950.1655 494391.0604 572479.0363 547060.413 603517.9958 442022.1347 962738.2129 461234.1685 405854.9619 705772.0433 506095.1701 645105.392 567055.2057 651837.428 598482.7105 408737.2737 642388.6672 305112.8399 465046.1032 740196.6027 624132.5371 540313.6047 409906.0013 467453.9844 658910.257 500562.0934 390482.5178 584506.7619 766209.209 533464.7647 345203.77 649952.4167 446862.4604 721105.6672 207968.9697 396725.351 415464.8437 498414.9601 544207.9893 531576.318 562478.8327 513918.6887 410333.9885 588354.0427 395718.9978 686828.639 525686.3706 560802.7014 777316.4355 699213.8051 893636.795 820398.7802 613758.7031 292075.5237 665996.8748 471960.9325 430782.2888 535667.8992 703965.8901 371715.2349 418138.7325 625411.3457 468122.3517 463157.3905 193055.4769 351032.5557 558011.6578 325162.7214 478712.0468 367708.2166 651146.0718 806147.901 330330.5241 499235.6064 560808.077 419259.3788 467381.9439 441994.4856 694960.5816 449640.8268 414227.401 443001.1678 542492.4809 420019.1389 694374.2761 454750.214 386147.0946 503946.4779 322588.0126 583808.5615 567563.4114 477154.9696 318438.351 681464.4312 841314.0327 608061.5684 640916.5754 531331.5027 506948.0832 534439.3582 372033.4456 472261.6945 515078.1317 391798.6149 482451.4401 480895.0834 392306.813 279919.5508 699992.3624 695076.6668 446927.272 477777.886 352740.2279 524696.9017 440378.99 686441.0359 613386.0645 431138.0055 502683.3296 414402.9673 747095.9736 790542.0533 464485.89 545143.2807 375427.5363 756555.5581 452342.9448 452501.383 339184.4173 650592.5178 409748.097 465697.3445 542624.7107 570919.0135 C19395 Dichloroacetonitrile M+NH4 Multiple NA 126.9833 291.9 4 126.9896_290.6 3401197.809 0 1639154.472 1063446.61 4210133.657 4070748.678 5758621.046 4542799.609 3902252.064 2666323.897 4184899.298 4157386.634 4245435.822 3798211.131 4206272.844 3131218.445 3985413.642 4613175.763 4154013.947 4051925.516 4135347.621 3950119.419 4710319.683 4322502.474 0 0 4224702.617 3858621.148 3738542.546 3646822.018 3518486.874 4009608.207 3980898.625 4121562.406 3801634.22 1948689.049 2102032.252 0 3854453.306 3758762.787 3490914.711 3262559.172 0 3051523.28 3211094.418 0 4153037.407 4358245.974 4778471.545 4418215.075 5648288.153 5556647.066 6072243.15 3142422.845 2881123.729 1710477.149 2596749.412 2800714.061 2825251.007 1316320.473 4096590.851 4082688.214 2499415.167 3443331.958 4178698.22 4408537.697 1403471.186 2955868.863 2935421.275 3055987.221 1649135.453 2863168.92 4244724.244 4308763.909 1754709.141 2786544.168 2933454.981 2865732.861 2744843.479 1878667.279 3393485.46 2922718.746 1808891.652 3719378.549 3922615.268 2914247.361 1886916.084 2761867.843 2921857.589 1906137.615 1982014.639 3895859.486 3796663.28 3595603.129 2578774.807 1425240.338 4135772.81 3877345.17 1218805.044 3403799.428 3455201.715 7041455.455 3929371.823 5398942.627 5135402.439 2579118.377 3930483.012 2423591.929 2504598.274 1985159.51 3048782.876 2333295.943 3259448.224 2309268.252 3572568.449 1577588.636 3621282.375 2399763.468 2235974.375 2352498.756 3957299.512 3987458.749 2209194.97 2431929.597 5236088.834 3855253.099 2383980.5 2316709.384 2137978.008 1926221.895 2355312.99 2196438.804 3664634.168 2359246.749 2546134.486 2569288.564 3727766.042 2421617.964 2359615.617 2550234.548 2378296.597 2493209.629 1591920.723 2902259.726 3092523.961 1129359.044 2739181.653 1186894.411 7324731.72 4112424.013 5144960.536 2860816.835 5004906.761 2658202.04 4015027.657 2383011.591 2404629.528 2728571.941 2334020.519 2609475.013 3456528.36 2465529.021 2816034.833 3073261.432 1088263.401 2338839.826 3977148.472 2342492.935 4251904.224 3068168.301 2649645.521 2815666.637 2522950.947 2589371.422 3845247.814 2324753.524 2698225.856 2855223.974 4400846.041 2472188.819 2665361.077 2708954.878 3936524.198 2418727.077 2664113.221 2650165.298 2615390.106 3321950.093 1420913.426 3791829.59 4380746.851 - - - - - 126.9896 290.6 4 127.0028_152.1 0 404149.119 1444921.298 1422973.941 383206.7887 578910.807 321305.1484 931012.9861 1005328.963 362168.5873 1275129.361 1092499.441 1008112.14 348591.8138 824941.0014 1738022.586 1368994.298 1170438.115 1295232.172 520789.2736 686525.1505 686036.7261 1325287.439 1350337.328 710634.4661 1113172.296 1281784.954 1186238.385 805611.6376 996239.6696 743964.8978 740682.608 988336.1334 1412555.084 978332.8257 857130.6965 1363759.283 1175132.884 1121404.579 1001570.556 817869.8596 1077311.32 1253409.374 1438960.448 628847.0209 1303782.838 739571.9931 1201458.571 1280196.603 976588.7634 947159.236 0 982268.5939 0 1342851.439 1107887.391 914117.5102 935725.8603 1202739.837 867116.1882 751220.8403 1312476.118 1068063.376 949341.8775 1019898.558 1595101.659 1321346.507 934270.766 1242899.643 977446.896 1515963.291 796716.7175 847229.1745 537944.2912 952962.0449 1396792.623 882367.33 542192.2104 760652.6916 1071383.613 1058601.097 1575800.74 1088706.734 944248.8662 1266180.79 509601.2849 974839.8972 1100739.426 910663.2459 1030976.401 753527.9093 793535.9399 562764.571 811118.4204 394072.8802 580002.2046 2103283.847 1834402.571 1016046.576 2185604.212 744497.2179 572489.2751 1147236.383 1004981.711 1031021.205 1052433.805 1061124.774 899562.0437 1262577.022 918136.095 657039.8722 1099437.091 981644.7116 772672.5984 1317811.446 1073720.34 960623.0533 523742.4223 923234.8744 989771.4834 880060.4092 462654.374 1052439.316 1107724.029 1849553.21 948727.7383 1342044.684 1358751.169 1210501.135 1213214.996 803472.9738 434693.0643 1752338.158 848422.0057 992530.8107 892554.365 809321.6041 959994.7905 678730.4375 468851.0632 766857.7234 689473.2485 818004.6502 799660.3419 1128815.953 2615028.583 991974.4286 1035304.481 650382.9185 732019.8687 1346792.129 1095905.307 548102.9476 905501.258 850777.5829 837829.6986 1047737.949 1018045.806 1234271.006 986078.8162 547425.3338 834224.756 838025.7847 1047139.763 1486641.814 994933.4042 1035553.932 714757.626 742076.1044 556360.28 1106719.205 841184.5695 1176705.479 950801.0129 726331.5118 1253206.34 1114789.448 955756.5292 1325492.592 967124.8659 1100147.53 718385.9935 1122658.022 900485.3956 696372.8528 1039787.156 706417.2984 698437.0307 576775.5677 2484448.618 1202825.568 C01127;C05946;C20485 4-Hydroxy-2-oxoglutarate;4-Hydroxy-2-oxoglutaric acid;(4R)-4-Hydroxy-2-oxoglutarate;(R)-2-Hydroxy-4-oxopentanedioate;D-4-Hydroxy-2-oxoglutarate;(4S)-4-Hydroxy-2-oxoglutarate;(S)-2-Hydroxy-4-oxopentanedioate;L-4-Hydroxy-2-oxoglutarate M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple InChIKey=WXSKVKPSMAHCSG-UHFFFAOYSA-N;InChIKey=WXSKVKPSMAHCSG-RUOZJJLTNA-N;NA 127.0028 152.1 4;4;4 127.0155_27.8 0 0 0 0 6505803.196 602476.8222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 621525.0671 2615623.126 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 585014.5509 1971671.404 0 0 0 0 0 0 1582852.328 1601896.966 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1451854.481 1532602.929 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1513036.218 1455279.852 0 0 0 0 0 0 985061.8681 904107.6745 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 795705.6445 4631659.248 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 783849.0749 1031412.833 0 0 0 0 0 0 1073060.622 1155952.669 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1074846.468 1038665.709 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1250540.59 996494.3054 0 0 0 0 C06451 2-Hydroxyethylphosphonate;(2-Hydroxyethyl)-phosphonic acid M+H Unique NA 127.0155 27.8 3 127.0298_39.5 1827741.326 2256099.741 2443464.54 2793662.879 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2719940.086 3891232.479 3257858.725 4251547.758 1843799.418 2275377.246 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6354509.701 1448297.746 1497411.71 1482545.701 1732129.136 4191296.241 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1522856.648 1993721.485 1380471.482 1889954.46 1732116.221 3894636.248 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3660956.49 3269255.491 3001017.52 1883970.363 C14451;C19167 4-Chlorotoluene;Benzyl chloride M+H;M+H Multiple NA;InChIKey=KCXMKQUNVWSEMD-UHFFFAOYSA-N 127.0298 39.5 3;3 127.039_169.8 3932065.421 6872207.719 4474848.696 0 0 2820453.292 6948776.571 2954064.902 8719025.25 6287748.737 0 8467055.383 8474767.485 12069860.22 8632542.913 7221779.331 9925116.063 15833660.32 4918471.869 5071706.187 5152859.694 17614035.37 6661958.009 4380287.007 0 9436265.788 14892775.5 0 21336453.83 11064052.42 10095558.52 12995767.02 16076838.56 12524750.67 14513164.07 5585879.484 12220144.14 12743694.19 0 7677908.211 20961695.42 8012674.911 17284301.01 0 2245117.504 10399086.13 0 17585953.21 15537648.86 4338085.595 18772381.07 8733366.383 20951437.76 18497950.99 19001220.84 16526845.37 14425200.99 17173409.7 4470785.27 9003161.658 10095450.79 9110367.587 6311079.24 1740648.307 2327561.599 7607721.311 1649935.693 7042040.166 966022.2984 8005356.748 1824304.155 3220574.917 1563085.241 12119930.24 2821315.508 2769370.363 2710510.399 4349717.094 8596461.108 9104876.845 5747435.326 5987844.213 7068233.545 1197186.026 1750379.737 12143125.19 7689183.627 5072103.431 1349891.893 3329351.301 6484173.015 9169426.738 1096329.609 4349335.025 1628899.72 6433889.766 6742269.804 6529893.745 2373303.571 5583412.501 7798088.882 11330090.77 4906080.41 5170127.989 1022919.967 1429135.377 1679222.077 7449575.423 5082847.072 14319605.47 5458268.753 9858972.638 3586993.39 3419049.088 5093294.044 7984963.078 13162606.68 14270477.28 2821785.822 6719123.15 2361708.767 3874965.522 7972394.289 7558638.213 15898747.65 11938319.94 2852889.435 7077369.499 5336014.797 905927.0913 13501785.36 6132900.982 13432877.59 13316516.65 9886280.711 7185038.027 4787660.241 921089.9128 5628084.53 1930495.726 17873319.69 7012099.936 8859741.508 2161926.777 10440768.63 3382477.484 4191486.506 1892554.202 1148508.78 8402751.469 6544338.737 9400077.558 1195432.417 3781790.427 7268516.113 8839238.17 2107762.885 3454038.904 3994397.885 11653107.21 11377877.35 13029575.79 11623661.97 17004304.23 6265495.363 12752786.58 7820155.294 3127354.223 1358849.924 7641689.974 2128787.162 10522324.58 961413.8218 2968466.441 6886388.15 3847055.563 4655394.471 9966875.996 6362104.063 15144018.42 7075376.491 13050949.49 13297786.44 1700265.499 2977013.077 23619422.33 2843300.272 3920795.941 12045841.49 10141431.79 11107395.45 C01108;C02183;C02752;C02814;C11101;C11918;C20718 123-Trihydroxybenzene;Pyrogallol;Pyrogallic acid;123-Benzenetriol;Phloroglucinol;135-Benzenetriol;135-Trihydroxybenzene;Triacetate lactone;4-Hydroxy-6-methyl-2-pyrone;Benzene-124-triol;Hydroxyhydroquinone;124-Benzenetriol;124-Trihydroxybenzene;Hydroxyquinol;5-Hydroxymethyl-2-furaldehyde;HMF;5-Hydroxymethylfurfural;Maltol;4-Hydroxy-5-methyl-2-methylenefuran-3(2H)-one M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=WQGWDDDVZFFDIG-UHFFFAOYSA-N;InChIKey=QCDYQQDYXPDABM-UHFFFAOYSA-N;NA;NA;InChIKey=NOEGNKMFWQHSLB-UHFFFAOYSA-N;InChIKey=XPCTZQVDEJYUGT-UHFFFAOYSA-N;NA 127.039 169.8 3;3;3;3;3;3;3 127.0727_152.1 1364107.806 1670883.198 1662788.67 1523338.907 2304836.56 1647253.06 1563189.143 2891887.775 2390248.956 1213614.725 896825.1621 1934212.121 817422.0589 3235700.194 1880043.713 1147693.328 989893.5751 2461369.534 1621438.417 2752206.531 1617778.932 1569138.259 1602824.734 1191086.796 513099.2563 494940.6301 2178950.495 2681127.827 3245255.794 1647893.185 398003.0661 2083563.168 3008884.133 2333901.606 1425128.708 1131248.923 1516108.078 1447861.91 1861917.884 1406564.22 1130080.535 2674541.222 554312.6114 1319428.818 1016105.88 1330176.818 2199057.313 1091951.549 926113.93 3451390.87 2042170.862 859787.197 1166796.975 715424.084 1400362.934 2787589.857 2714987.547 1351108.793 2049636.035 1920913.481 1275245.183 1366919.119 1585936.403 1096693.691 578840.0299 1801277.436 700419.2361 2947824.974 1358104.358 4719703.869 1484534.141 1347706.733 1318923.88 2703693.759 2197054.04 713962.7434 1635819.233 748607.4478 1577671.859 1737063.026 2135016.068 507241.0556 2139528.332 2557082.453 1051647.545 1703153.572 352622.9098 1429245.328 1227346.736 347945.4594 2681516.556 2522738.2 2480945.567 2855133.657 1596939.205 1440866.742 1009309.887 2025578.864 1274576.935 1529502.421 1114322.675 402882.1734 1015818.444 2798714.146 2365018.625 3150553.747 2042131.882 1726690.901 1466438.141 691649.8921 451191.9354 2365511.4 1521094.283 172747.2814 1143319.285 1929207.025 1436192.351 2371037.23 2108378.807 2240722.49 3318336.824 585679.8761 2859127.489 2291830.577 1298305.041 3099437.132 1210883.244 524110.4211 1396118.126 755306.8746 1664203.379 1832193.355 1892605.586 2274973.885 1103585.813 1805339.52 721048.8054 2311229.752 1251768.75 1987504.29 1893176.226 2459227.296 1142333.735 1195060.676 2266019.764 2018244.379 923279.1496 1797852.977 857004.861 4298386.796 600311.2598 3156770.072 915914.3327 1030647.481 1513663.777 1249303.829 1278544.755 1157181.579 1867948.051 2087770.636 1165672.751 2226680.543 1764769.31 2559581.388 1513556.62 562639.9914 1908569.758 3913451.235 997824.0528 1851295.637 978750.9413 1280367.025 629661.7594 1556224.378 437632.2745 1578463.853 1729516.926 3003657.05 733513.2521 1056143.558 1589036.527 683137.8557 1111868.336 1626521.681 2451846.467 2175565.12 3017177.745 1769673.548 1506877.849 867714.7035 1665059.067 C08737 Melamine;246-Triamino-135-triazine M+H Unique InChIKey=JDSHMPZPIAZGSV-UHFFFAOYSA-N 127.0727 152.1 3 127.0753_108.7 1373988.932 672044.7726 1273984.65 543416.5711 613045.4585 711972.6215 672899.6358 877739.6927 446174.9401 570294.9483 735846.169 589523.439 857481.0493 817651.875 930707.5253 676088.5315 523253.993 648940.2224 393888.8159 870440.3855 893503.9004 754398.1698 677099.7084 912362.5987 628126.5346 542685.2883 860251.5269 813118.0642 448958.9381 999380.9774 867188.1578 457466.7713 660454.0714 927168.7619 424308.5657 1096914.6 868660.9229 401390.4534 722181.4047 555324.1694 479453.1682 1069800.21 727543.2752 368044.861 562066.5348 1069312.53 790704.7102 850338.7674 666570.4701 1136805.876 968356.12 578160.3964 876372.0235 1319967.511 1288086.814 1465919.653 1455694.181 697744.0934 915758.6135 681688.1897 1029860.873 901903.096 700828.0738 635805.4262 1059915.977 1025843.493 830953.2723 646846.4129 156497.1082 600209.4053 725239.067 877390.7009 958924.3068 819420.6833 610306.6016 292481.4037 852971.4665 856486.4947 585305.8289 431013.2885 817835.8749 527860.3783 659239.6643 554924.6624 306746.8287 226521.7735 491279.7195 579155.7836 438874.9842 454841.3102 559878.6665 636766.0572 673231.3399 540925.4623 556029.6927 533887.1647 751931.4246 898275.9519 1254296.582 1042249.493 660290.2297 844614.3159 737713.7356 199675.5954 865680.4184 689020.4504 780000.1393 699091.1519 898208.9518 1205194.399 713978.9613 886085.6342 837748.0405 875925.0245 937614.8452 841089.4226 516233.6775 524408.6712 498830.9023 768414.5466 497605.1952 705102.9301 723831.9126 334751.6751 425232.8047 643195.3593 619730.5558 973191.389 921552.564 1035407.357 838404.986 871765.6011 919599.2164 571573.2711 609619.4572 0 624967.3994 1374338.782 878453.2918 813858.8211 796582.6563 714188.3365 1085276.1 1002636.934 948236.8193 704708.278 941123.7158 588393.5353 657074.1951 501983.2167 670339.8142 769468.2715 480038.4105 525718.3209 898626.4204 687765.5454 742780.1408 1558195.765 747822.0536 678460.4317 937600.6197 1031585.718 536775.947 0 0 904857.758 711430.4176 581569.5388 711492.846 741012.8428 869497.4224 1006304.279 676557.8037 640589.8182 383873.2475 552018.7385 1487217.166 742476.2132 1312696.382 698489.6725 578622.2623 686486.1744 744595.0816 899021.5263 697852.6566 678577.0741 621616.1098 381470.5765 469274.8549 510479.6365 1160225.958 C04592;C12101 Toluene-cis-dihydrodiol;(1S2R)-3-Methylcyclohexa-35-diene-12-diol;1-Cyclohexenecarboxylic acid;Cyclohex-1-enecarboxylic acid;1-Cyclohexene-1-carboxylic acid M+H;M+H Multiple NA;NA 127.0753 108.7 3;3 127.0754_11.8 1050067.721 613819.2115 402183.1513 506748.4023 462638.3743 490202.8491 359043.1243 453153.2435 452236.2265 331675.2792 433776.7707 459047.6238 423414.4592 441122.5223 681945.5474 540270.0534 476941.1312 393529.6743 377410.3485 397276.0409 364010.6757 362103.249 431575.3805 415402.2857 407823.993 438297.4898 337835.5611 397314.3072 505475.0184 461127.9356 297244.4606 383307.2799 422190.9195 330461.5514 422471.1464 402480.0583 346070.4639 382660.2855 400156.6085 375023.3178 416121.2993 494405.4675 522232.5079 481064.0772 362091.4748 415374.8125 334270.9102 401110.3219 374716.4026 505331.9336 487233.2172 384622.4067 594087.2355 474225.3253 661538.3541 579112.504 570577.9166 340149.1811 311953.1161 520345.1 404754.5832 359552.1203 393905.7051 549707.2785 695118.6297 414006.6212 603333.6364 488428.7974 421790.4478 512704.2511 318771.203 398458.4417 410302.0138 453084.1058 412854.0881 443399.0351 442598.0527 414968.005 598064.4742 497638.8133 307197.1873 574145.1835 421715.628 460848.2025 425923.4758 354203.0136 305703.8651 239129.8299 322338.2136 325674.6152 282714.9541 448654.8732 461707.3496 446191.4553 434157.7588 327183.8238 314250.7517 389493.4438 473237.4917 484487.9451 578591.4986 415619.7019 387450.7559 473444.5587 415072.9331 0 389729.6121 438223.0229 375067.0305 613161.0532 607726.9438 441112.4469 565373.9088 513262.9817 491250.0815 506326.2375 454994.33 360968.5665 444940.9477 432868.942 492681.0823 426158.2925 440566.7974 378372.2674 334585.4334 440400.0245 299522.5557 430633.7378 532782.1238 511741.3191 359104.4039 485308.9377 355631.8345 437847.5041 404839.9062 385436.6097 337503.3991 430790.4371 351984.6572 302822.476 466886.6911 511759.2276 424862.1651 389627.7575 518351.793 595091.6329 387194.5777 422195.8166 423477.0834 376135.4918 431617.1594 345935.4834 366927.9068 443582.476 427416.8828 374788.3057 608815.9713 616712.8499 458624.8808 458189.6853 484726.3715 404140.3229 378220.5903 437599.4977 392116.1269 423500.7632 402674.738 530131.3431 441369.3788 499180.6224 487090.5071 666912.652 418065.9392 480519.6949 352695.7336 308995.7044 374759.506 424033.2377 308628.6682 289041.3503 319735.4336 401571.3894 599980.8625 491948.697 626040.7536 574421.4462 329316.7748 400587.0795 344283.6604 389901.1098 336345.1823 C04592;C12101 Toluene-cis-dihydrodiol;(1S2R)-3-Methylcyclohexa-35-diene-12-diol;1-Cyclohexenecarboxylic acid;Cyclohex-1-enecarboxylic acid;1-Cyclohexene-1-carboxylic acid M+H;M+H Multiple NA;NA 127.0754 11.8 3;3 127.0754_259.2 1626274.644 2800423.37 1677557.198 1000415.459 1711543.635 1505094.04 1714641.053 1262402.179 1506516.632 1621141.026 891519.1591 1063777.78 1816595.516 1838324.06 2152070.854 1548732.758 1077993.456 946881.3897 921237.5528 1417717.166 1521866.554 1206069.142 666621.6848 1423014.898 1182533.053 1575958.719 1226729.327 1505877.153 1223157.892 1252876.555 665499.8343 1001681.752 1146104.306 1601408.53 1386931.357 1424453.389 1337287.788 1330448.893 1225890.971 996251.1655 1080203.741 1327927.895 1250296.272 1899263.205 1483175.243 1449175.331 1255572.715 1722462.477 713362.2666 663452.3739 1279212.923 1657959.812 1184508.785 1284714.633 1392986.066 2652131.606 2424495.076 1525628.728 1193896.998 2001825.069 2068466.211 784868.3816 1885346.192 1219789.707 2801806.929 1269819.961 1121136.371 1254220.436 795698.2797 1153007.024 2117624.108 1435086.258 1894924.392 1661992.921 1598028.38 1662390.944 1253873.71 2045283.668 1699357.685 1956130.321 1331441.328 856695.8556 1414735.473 1577692.794 722636.8395 1555843.644 939170.2068 888441.7505 642292.5603 1149382.07 1141086.916 1199407.257 529792.3307 859431.6699 1438672.265 1164888.501 1097516.541 1046552.802 1314192.081 983727.4468 1761917.799 1559274.205 750759.0417 1909140.237 1767638.209 1482168.659 1845148.498 1583745.879 1744490.34 1996762.14 1807006.64 702056.8419 1215351.212 803868.2648 1584173.772 1299372.876 1411210.644 1081752.657 1307341.555 1334213.903 897834.0904 1995755.107 919124.5431 491919.92 1422323.118 1430755.187 1200631.553 1001585.113 1526557.594 1084923.461 1643080.573 1156953.329 1200508.086 1666323.743 1092754.396 1393449.051 583950.0043 727607.3142 1165132.675 1229669.601 1613766.266 2072577.643 1744477.607 1579906.421 1761597.94 2150686.191 0 1238467.47 1973095.521 1879761.603 1600733.839 1524088.074 1129876.95 637085.7748 1255888.064 1021863.033 1958095.187 1796435.555 1684059.455 620146.9818 1154045.79 1386872.595 790627.9468 1719837.839 713097.3639 943035.9598 1576586.211 460865.1866 1788981.706 901371.2042 1389540.899 1212935.043 1644941.795 1780694.987 1323099.966 1899850.501 1351407.62 1387180.809 1129710.29 1585589.788 1398624.559 1652096.086 1613905.234 1205347 2181045.287 1563577.582 1176599.535 1202697.311 843160.2822 782956.7903 920329.4061 C04592;C12101 Toluene-cis-dihydrodiol;(1S2R)-3-Methylcyclohexa-35-diene-12-diol;1-Cyclohexenecarboxylic acid;Cyclohex-1-enecarboxylic acid;1-Cyclohexene-1-carboxylic acid M+H;M+H Multiple NA;NA 127.0754 259.2 3;3 127.0843_73.1 551600.1721 0 0 0 290928.1758 0 0 596712.1556 0 0 0 0 0 0 0 206295.8791 1294204.351 84989.66326 0 0 0 754928.9561 0 110848.1107 134550.3932 0 0 0 217054.3296 0 926742.5639 0 0 0 0 0 0 0 0 0 0 0 80833.083 0 78664.97078 0 0 0 0 0 0 0 1947402.502 0 0 0 0 0 0 0 0 0 0 0 0 274982.4507 0 0 0 0 1324794.97 1048601.259 144518.912 118660.583 0 0 597687.5385 1264314.805 559747.5828 530895.0695 0 27064.57371 0 0 454166.7779 0 758365.0429 114394.2494 214786.2019 700938.8781 142676.4018 90850.64231 195032.0831 243375.4393 0 15006.11534 60032.195 679136.187 5094069.139 460408.7384 338962.917 342648.3183 297455.2249 367098.4659 0 310528.108 837734.149 386106.439 313211.2569 2326509.292 845028.7917 330237.9411 302704.0269 357249.4949 370458.8429 370672.317 361385.6267 298624.8026 365727.5883 360094.8727 352918.5751 365671.8132 276413.3021 344546.0862 476833.5049 370374.1894 380895.8586 349197.2172 255684.5124 1415930.493 348410.987 368308.53 321493.7128 378618.9901 582027.5474 413835.1413 406392.9919 415633.2502 315960.9394 392326.6331 311874.0708 288966.656 2644305.718 931945.3163 674494.8237 0 1369143.922 1928581.622 224447.8686 203705.075 354484.6342 374901.6971 281940.1589 206934.7304 186014.9694 334217.9935 523552.67 1992517.739 303034.6752 203903.0573 248520.9678 296011.8338 6165869.871 0 0 139643.4224 291417.3172 272357.3731 203304.1332 131324.8476 243375.6401 112850.5551 291067.8065 181920.9388 390881.302 1136527.439 388373.3419 298213.9721 1041875.862 269133.248 131570.9429 265938.9861 272095.2402 237671.206 104063.5697 112515.4231 153090.7341 0 0 2406587.765 0 - - - - - 127.0843 73.1 4 127.0868_14.9 376028.6285 120056.8975 101540.2016 94235.25331 2758948.696 2737172.881 97776.04612 93282.64872 4381605.249 43929.73164 64463.67945 2247016.318 1265083.994 74393.07931 59054.30221 35328.21945 861380.363 91718.50742 73836.23874 839763.8169 1090629.048 62569.79504 73820.57684 59298.14586 2833414.255 2486704.98 57661.59841 67602.32301 1838790.737 72233.4246 40745.54811 59855.22738 2063948.294 38429.03351 47525.70251 67446.42693 18957.80544 64446.08994 39906.07059 1167234.022 63102.66086 42166.92523 43116.27696 74537.89159 2428758.382 2497441.329 40220.99514 51675.14061 52256.0764 129159.1545 92274.45192 129992.7223 3215189.146 2851232.093 132242.6148 137874.2474 104270.9606 1612278.296 86917.1964 66929.07506 76840.65426 837948.3332 103409.7868 226529.706 221587.2144 1421770.344 137333.2363 111263.3692 915220.0025 115376.6695 1349429.384 102673.1768 2593217.268 2668165.989 132333.8494 131603.9726 174127.3776 156738.2642 142780.7165 152099.4391 148548.696 179976.8287 131614.0723 97246.90614 478021.7623 5573768.948 803543.1245 94483.94529 95007.78677 85442.62974 128407.0582 107308.6353 2764383.82 2741097.114 113310.9295 123004.6903 118524.4317 166156.2869 146753.7693 144762.0888 2941931.81 2780611.865 144067.8623 127157.3131 2837328.848 135741.2625 77495.41627 96102.82629 111025.8127 141387.3083 1038494.233 118850.8895 149685.9084 168984.2508 93451.09537 194147.695 118922.5356 104258.5459 4597211.842 99970.89467 2752879.865 2391654.408 127066.3142 105765.9973 1384538.119 82191.94467 134613.8651 1577083.431 128665.588 107322.4481 116913.1494 138510.7567 115948.8088 121191.3302 107661.3261 119005.2993 147790.1679 120055.2859 138393.4052 102027.6332 3080495.457 2857413.651 149491.1462 182654.6649 169295.1292 182613.5768 239602.8729 228826.1279 3500029.91 3330412.838 188452.6569 188151.6626 197724.953 246986.6389 178153.5313 216894.0039 238033.1041 108447.2267 179167.8193 971305.3443 143423.703 185442.1915 160635.7685 201686.4767 170104.0245 138291.1234 131304.5027 3372893.269 3218540.161 186062.4696 148630.4861 143811.9648 598296.0883 114635.8991 99097.59177 87046.84668 939227.5056 150517.4485 143214.1567 113188.9318 130772.5371 136252.0962 515769.3085 1122171.413 822108.8532 3355977.495 3581047.016 115339.2642 141425.958 92924.59616 557618.4876 C00084;C06548 Acetaldehyde;Ethanal;Ethylene oxide M+2ACN+H;M+2ACN+H Multiple IKHGUXGNUITLKF-UHFFFAOYSA-N;InChIKey=IAYPIBMASNFSPL-UHFFFAOYSA-N 127.0868 14.9 4;4 127.0947_34.6 0 0 0 5191895.644 68212360.65 65895647.68 1434372.305 4190559.739 15076145.06 5570041.132 6857291.906 3825834.509 9568977.951 2549153.937 6539647.63 5499880.212 2419974.866 6871871.339 5626458.66 1313046.244 5755470.523 915896.703 626018.478 2320804.739 61573329.37 60720832.89 12466512.79 2678886.774 4421749.216 0 6077270.932 3002468.814 12761778.77 7519056.727 10151137.73 14578146.04 2873190.221 1211745.03 94784.17975 1647186.954 3006702.911 5029268.459 3434221.633 2105349.358 55808603.31 61627948.22 0 0 0 1086190.072 1115807.131 1101067.588 68243547.74 67268227.86 4290929.386 3750938.817 7518720.49 3275360.861 6217662.653 7005890.669 1963603.621 2289963.634 1946512.505 2125334.75 2598099.211 3662100.733 8708662.575 1690856.107 16985280.82 4480579.272 2909786.821 2471318.058 58339218.58 60583272.82 5674591.709 11330891.66 6480374.777 4903438.696 4914676.561 6616836.823 7142800.538 2280174.311 2938537.105 7429105.262 5669611.948 24350804.15 4998560.061 11757589.81 3152340.881 3878137.245 3427152.945 5018211.554 64683080.78 65484880.44 1089958.967 1067766.566 1092340.417 0 0 0 63402466.02 62579975.66 2651756.125 11313695.02 14613525.37 2512705.253 3687602.687 2695568.201 0 10263460.29 10381777.04 1916566.346 4859356.448 2374914.408 5313063.084 3302650.737 3308617.4 3632746.279 2158221.381 2684123.119 61526334.35 59863697.56 2240658.493 448162.0561 11896386.34 19451602.62 889726.1164 7777157.303 4908528.492 15888281.98 12248821.48 13515454.56 18552579.49 4443257.086 10150951.72 1731063.654 7282193.729 4559081.843 769145.4043 758997.7014 64362416.64 65877666.07 0 0 0 658496.6092 602509.0414 658928.7437 59886591.31 59954246.08 2998522.467 3088396.581 7310480.049 3981986.836 6509950.9 5514282.59 1221675.459 591310.6275 4794528.295 12196730.23 4622266.968 9518283.469 2352962.835 0 3125123.512 5276197.062 3397055.931 58661864.28 57070368.25 5504327.634 6072331.986 1678427.471 4766265.499 9498739.244 5488871.538 5520475.66 7509693.193 4204536.529 4375517.315 2451635.688 7402944.398 5327952.455 5054413.036 5914557.024 7181424.026 64537459.37 67382917.54 623113.0254 587651.8459 729470.8414 807171.024 - - - - - 127.0947 34.6 4 127.1118_11.8 1069124.233 250411.9829 1319446.753 688802.3056 347436.1354 266159.6845 193490.8123 201379.7154 206101.7237 273457.1191 237183.9253 246784.3684 281713.4765 224619.0563 184735.9567 272308.4188 230528.1337 269880.5645 242874.0059 211823.975 181490.2585 208441.0348 128399.4663 192783.7949 141690.8322 384069.995 212515.4973 293953.392 355964.3203 343402.6979 276534.8804 277908.1853 281609.8809 297369.0931 230180.159 268794.7298 294397.5836 312904.8813 206665.4487 218221.8108 277368.0718 227741.0892 248294.62 193561.0565 0 153019.1956 998811.2001 139023.4686 176115.982 67550.97316 1373250.459 125776.2655 353102.9009 110278.1833 327711.2026 352627.7271 206961.9443 334525.8826 293179.976 269827.4096 266162.7546 262812.728 328864.6132 584713.5839 388690.5985 289360.8981 337441.8922 275447.5223 247008.5209 182372.2932 253301.428 257608.9452 192348.2228 162516.3532 226562.4401 316344.1056 284731.6096 268658.6928 272041.7129 249782.6926 223675.3424 252410.6046 235473.7354 280722.3941 253587.8248 242864.6104 121284.3931 177855.9308 286259.853 264825.329 187727.0977 255192.9396 230344.443 209730.3337 252617.7491 1120882.808 190532.9023 0 229758.6653 752565.8099 431048.3105 312242.658 280593.8141 278614.1131 189541.4499 329062.9449 308331.8349 329420.5773 334361.2705 333133.8467 288428.8773 260459.529 251946.2135 273933.432 270215.0734 271715.9264 302334.9001 266668.8224 199671.2822 253220.3655 25644.51106 16768.01131 237191.6813 217009.7428 130186.5085 216715.9569 226186.9684 252156.7215 192808.7199 197966.3984 186261.6883 245601.3622 191506.3459 274644.0702 351837.1397 310973.1325 257266.2839 175791.8046 298904.3129 326257.8674 363659.1328 337245.4621 1394730.554 1415113.517 284888.1783 291902.4202 94742.33638 1132520.051 182596.3956 194132.0581 235348.025 206333.7787 266724.6452 292522.5433 282848.1451 287016.8998 252969.1864 198078.8928 196222.1027 235035.7263 269786.7828 211557.2498 288241.3372 211918.7646 193110.1524 132220.2643 178766.1881 110898.3488 276772.7876 294506.997 301809.4764 242135.3757 287909.6504 213729.9179 250236.946 260032.4457 252212.7496 248181.8 264786.7231 219752.1816 242298.2363 199490.0532 264830.8684 263172.7325 230289.5025 198554.0521 212634.3372 211649.4182 2000533.165 233335.8313 238620.1514 C07287 Sulcatone;Methylheptenone;6-Methylhept-5-en-2-one;6-Methyl-5-hepten-2-one M+H Unique InChIKey=UHEPJGULSIKKTP-UHFFFAOYSA-N 127.1118 11.8 3 127.123_10.9 87297.01595 78228.01198 74561.08998 70652.82556 69327.74318 42259.55428 66413.48229 43726.01629 52032.89975 67989.62216 60338.76058 54988.83311 472965.2748 73294.04227 52268.48984 2755117.884 49025.06755 48504.54512 36798.15934 548279.1945 47415.94763 35573.80673 714390.7865 65608.53884 30974.23944 28514.02956 59247.60649 39945.32589 41598.41922 48430.40391 60669.58377 0 22005.45394 33934.77467 0 28647.48374 32474.70414 29510.84535 89300.10693 48230.73396 36472.19367 69693.33604 54414.87788 34498.50353 37079.12896 71821.44443 39026.4862 24258.32409 36023.12803 91907.22043 105023.3047 97988.1056 103083.3144 75540.24904 102729.6305 89089.87277 105810.7916 104781.366 1495543.294 78588.20279 78269.57105 135286.7314 104511.4909 1214008.563 197340.329 133724.6716 132237.987 110491.7001 99113.99046 113549.9323 97952.52637 97671.31871 105711.6968 95557.38554 107316.9788 94695.31405 99020.43028 77589.87604 115286.7256 82897.76957 110079.5081 114890.6102 105810.0009 490770.3818 121094.705 83181.61274 100491.0383 87513.8448 90012.56072 87703.86423 80683.68747 110086.3604 94643.65829 90854.86597 95643.82988 93476.3961 88268.65151 56820.6703 56536.66954 45233.78902 193282.746 0 1155732.761 0 61500.5597 71388.68487 0 276981.9117 140262.6608 309362.6642 320811.3356 0 76954.40006 82482.20959 1006995.671 241152.3286 150570.6639 228631.8021 0 133051.2574 173042.8804 0 60904.56631 93487.09342 124763.3337 249402.9299 138458.352 217392.4864 95059.30299 282480.5631 151476.9004 235326.5224 146626.144 118406.8484 78281.68084 84593.84567 93533.74653 244023.2439 156916.0691 179570.2327 82422.72689 0 20578.20726 136677.3698 135713.9833 125826.6602 66367.30242 107852.3785 117203.4655 96497.51815 77844.13155 97491.99953 97410.10619 141108.9161 109280.2847 124954.1476 121469.3246 143184.5638 145522.4445 161435.0178 132085.4024 139352.5653 100848.3197 135270.0951 106536.8578 195531.3978 143960.8082 106569.528 78700.52681 45301.98265 115698.022 100517.2615 147415.5746 78964.93776 93346.14911 90494.03924 119053.9066 124335.1559 150208.0069 86529.18181 107538.7444 97507.02783 1736664.337 133385.4592 129988.8457 90438.71767 101206.3853 95437.04294 104264.5353 115608.2878 64885.38141 C20783 Propane M+2ACN+H Unique NA 127.123 10.9 4 127.2729_39.3 598376.0738 4709544.72 1414482.743 1483117.999 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1309811.26 1059071.52 1114112.435 882204.1892 1915195.214 2121549.732 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2285822.615 2734596.723 1014701.08 1095635.245 1091564.742 1107240.965 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1130484.73 1116988.834 1575115.796 989514.8734 1013699.335 886695.0596 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2543774.411 1237385.169 1076775.518 940006.5756 - - - - - 127.2729 39.3 4 127.5147_38.9 559276.4468 1618768.879 2370591.835 2211400.056 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2546189.832 2450862.846 2067853.957 1416131.106 2106964.823 1947364.45 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1937313.067 1973262.33 1480640.159 1361200.024 2426543.791 1936623.958 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1479296.279 1787965.589 1282743.229 1407507.129 1493595.889 1809787.147 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1694006.891 1846400.128 1456088.132 926458.5609 C19273 N-4-(5-Nitro-2-furyl)-2-thiazolylacetamide;Furothiazole M+2H Unique NA 127.5147 38.9 4 127.9539_147.4 0 0 0 0 403139.943 334578.4724 339703.8156 567408.3801 361998.7336 0 150036.9125 446083.3519 369709.4651 554455.4762 236720.9819 0 0 0 373551.8499 374077.5815 188464.7261 230556.0747 362309.5572 509290.1478 173509.859 0 701385.5851 0 412730.0391 0 0 0 321638.5496 371684.7451 185833.183 304727.1529 281516.3511 398314.6059 344071.932 426895.2269 470855.4831 195317.9885 2245419.542 0 0 0 0 0 0 0 0 0 315435.7778 333498.5704 191620.3917 0 0 93125.21987 453629.15 196328.4462 468728.0245 609980.7965 305350.8977 1057296.094 695321.7423 2016587.842 391495.0852 338863.063 202662.0803 965050.2139 249067.8855 341933.6024 233813.8529 233758.9508 272698.0698 343820.1661 0 106824.4886 70328.11542 81476.82328 0 0 0 247154.6665 225758.3614 154650.5874 174478.9998 261004.7171 160944.4374 107327.36 280615.1124 309332.4939 262720.6068 85514.51504 0 0 0 0 427124.2729 0 253127.2405 243681.7526 229000.4477 248689.1523 227416.769 254139.9912 328491.5957 338529.2598 218057.1975 191412.7319 228577.7947 395813.6481 259352.4815 194632.286 418722.2531 171939.8576 231556.2286 226167.9793 234568.8442 237637.3518 252161.8362 255403.3312 369084.9984 271951.0074 2311190.656 213533.7703 300650.5369 227550.4936 326470.1361 574119.7787 0 225969.1244 308040.3834 400471.031 238508.5252 201182.4848 208113.3023 214994.4639 213619.5711 254316.674 273630.0718 233243.6074 0 0 773027.7062 0 0 0 220156.6414 231366.1273 264841.0417 273333.1095 212631.6514 234730.9912 241404.538 183588.223 455100.9428 0 0 191777.0222 209440.7852 206477.0977 0 0 0 357320.2551 235186.7124 229277.3371 246439.0159 206613.1868 0 152871.4989 149037.6867 0 0 204749.6663 0 280997.7339 266993.2401 166080.1853 242514.7959 236904.5984 175329.3339 168314.8826 140033.5803 243647.1443 197908.3945 0 1637206.442 351302.6086 332363.3173 - - - - - 127.9539 147.4 4 127.9668_286.8 650899.1383 447850.3628 263251.3186 0 629731.4352 889408.6493 947665.9861 1439983.99 1142375.025 1110623.712 1183380.442 1317923.668 878106.6423 1139802.279 1468925.024 1252871.402 1424243.773 1444425.824 1276098.123 1660567.646 879501.1494 1779725.624 1544610.437 1467680.818 1023108.55 1208044.924 1451866.417 991390.8249 1339434.5 1120691.903 1523828.633 1547529.453 1523449.741 1355954.974 1152860.046 1221964.864 1140242.79 1596741.222 1883566.257 1404173.6 939731.9637 1653786.248 1230005.933 1332573.361 1053465.356 1259643.375 586544.0048 283649.7594 194621.8073 375509.6788 501205.1614 418782.3728 1344687.046 1177179.579 1293807.968 1418240.258 1506997.381 1373984.243 1482841.54 1379224.685 1446963.277 1855582.607 2140914.722 1610004.95 1064660.666 1276280.768 1505108.17 1328266.206 1208582.861 1790311.669 1117911.265 1575787.866 1097014.787 829125.8781 1107005.16 942150.3961 1254472.167 972658.9446 1058684.291 1020251.427 1357170.665 1397358.545 1444259.717 996971.6182 1649674.758 1747232.884 1460291.101 1134965.67 1016474.975 1216702.069 1228135.762 1045616.323 1021366.645 1071916.966 385481.6777 254343.3139 419704.9952 445458.8704 385834.3429 639969.0292 665105.8285 993950.3476 1324462.327 977582.6032 1461895.881 1671569.094 1957550.122 1622812.421 1492880.371 1013236.148 1469005.333 1507001.262 1343011.583 1329117.321 1006049.774 1175651.003 1366654.202 1255311.523 1331802.13 1046732.167 1135485.97 1018030.51 1085432.797 816080.0535 1470560.306 1212763.162 1177167.102 1421029.455 1274819.403 1343394.95 1158826.692 1091883.04 1613372.991 1179774.99 1470811.748 1169351.295 1238153.471 1445881.314 902708.5885 1257453.746 1071441.349 1122168.619 606965.1422 341076.3492 389597.2947 627867.0098 376821.5589 232838.3229 519102.5543 1054028.19 1531022.545 1054489.325 1054845.073 1880510.411 1543680.218 1292432.285 1140168.413 1267340.552 1269259.986 1227472.172 1377459.257 1525391.028 1735157.411 1457566.208 0 1015793.577 959414.2118 1268375.698 961172.6232 1190539.114 1051287.059 1191338.879 1098909.139 1011287.079 1342562.254 1828313.358 1006859.756 1022300.822 1275721.76 1102064.329 1305649.525 1048112.61 1971056.558 1174494.614 1610402.486 1338544.71 1086122.006 402530.0998 765628.9362 440551.7999 440891.499 - - - - - 127.9668 286.8 4 127.9677_110.3 263244.3399 0 0 0 0 0 325481.2866 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235943.3727 0 0 0 0 0 0 0 0 0 0 0 291856.0001 395097.2237 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366865.2735 220505.6945 0 407357.2489 379052.5775 338049.1759 376891.9656 395697.4461 0 495870.2982 313962.7288 568030.5099 503946.5454 618549.1774 368463.8524 386460.8152 320980.4011 515364.6263 0 0 308938.3683 0 381801.4189 298157.3374 188762.1434 338674.6162 272232.3757 252214.7139 0 338839.8325 335780.8013 0 0 352621.5479 259812.8758 257313.1984 234550.8628 339187.5309 0 0 0 0 174708.6398 159242.178 0 0 152766.9094 0 0 362136.7825 187148.2271 217006.4632 341060.7722 659260.7494 264217.0496 566660.0325 776396.2478 230582.6832 0 727740.9003 218189.823 322884.4293 213756.9398 439890.416 348079.1341 270380.0318 293429.6294 256500.878 293830.3706 0 496205.3431 0 369192.8724 0 0 224741.4988 0 0 431295.7207 248461.6405 0 230274.8352 182422.08 279437.6087 528138.7785 596064.1057 0 336127.5965 0 113543.407 76527.4691 0 0 0 288922.3467 362640.1366 674772.7542 320053.5714 301315.5064 360889.6294 0 897472.0188 0 0 237420.2942 246934.8453 227244.1875 244173.6857 0 443594.1148 0 413371.1623 173109.9477 297458.747 300137.0275 0 0 0 240012.4454 0 0 0 0 232381.0671 338176.7651 0 0 0 0 0 0 0 0 181945.0674 0 115334.3456 0 - - - - - 127.9677 110.3 4 127.9677_15 216340.7776 139329.0377 62692.6053 59547.58669 44566.32014 0 0 0 0 0 0 0 70531.39203 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172071.9496 0 0 0 0 0 85614.4862 83561.44754 0 0 111664.8949 0 70189.06439 0 0 0 0 89522.61359 0 0 0 0 0 0 0 76682.81337 0 0 0 0 0 0 0 0 0 0 0 106855.505 0 0 0 0 97730.97634 0 101412.6927 0 0 0 99045.67859 0 88281.89773 0 507230.4723 0 0 67933.44239 62255.46892 72500.97838 61773.40089 32928.26297 0 31461.45763 134287.9291 32497.49568 0 38678.74194 0 66324.32107 111050.2912 0 119900.5455 116006.5556 57006.89368 0 93601.77519 0 96844.73293 0 0 325037.7066 82424.40119 108457.3487 55942.38187 34638.51895 0 137254.488 0 0 0 0 84095.60745 51396.3429 0 782837.9863 0 0 0 89438.09812 63252.40927 101917.333 0 0 93358.12117 0 49829.47263 55887.67157 74573.03014 0 0 51592.22237 59265.43211 0 100822.3057 136375.2922 146842.1535 0 193642.9097 0 0 165430.1644 0 209177.4639 171780.4584 0 202468.818 0 195243.5481 112025.2815 284158.1165 0 0 0 0 0 81384.70223 0 0 0 0 234821.0253 0 0 0 0 0 0 0 0 45413.63861 21925.16567 33925.47442 0 - - - - - 127.9677 15 4 127.9823_286.1 591837.9268 0 2168734.622 1147080.001 788562.9651 931144.0106 785514.655 652652.0451 753946.1129 590970.5554 598432.5007 754343.2493 657668.8665 685606.7625 719798.0239 386352.8296 731390.5312 646913.8043 584994.1308 763877.2213 556758.1985 749953.1627 735834.8285 619223.9038 638191.2759 768467.9611 543257.0325 548163.7153 784766.0075 1164085.24 680217.5798 747628.4797 512462.8941 739561.8764 925581.6479 610480.0346 919265.2413 584738.2857 629263.1884 759379.9397 515653.2314 756150.6001 616609.77 895726.5078 827733.5173 568934.2682 489632.8247 576352.7958 363472.4742 826110.4339 789528.9835 719902.311 670036.9384 942656.8978 640477.1797 582385.05 1022927.71 474128.598 712932.996 967345.227 799001.9015 767440.1468 565019.3766 824442.8426 802644.8976 879401.6411 1006509.248 613915.3787 896093.2674 959305.4142 757583.0663 517415.8687 865150.5642 637875.2698 831124.8919 894420.8413 632795.5425 669553.8647 526243.3454 706014.0431 930516.8007 1211690.67 928183.2203 825972.6431 430553.2558 539179.5674 705366.1844 840267.4343 740375.933 555498.5139 705520.0912 562440.4319 374021.9497 716037.7215 684548.8912 671636.4401 1078089.368 928433.3264 491155.3655 944044.8669 993056.2561 1000456.479 636342.7576 860538.4659 630109.4254 830122.3242 491241.0891 691042.7403 283283.8846 336746.9979 540695.7482 821459.427 1108590.709 866781.8575 599312.3384 567744.6135 644597.5928 802734.0633 879676.2652 429905.8354 1048805.041 1004775.463 1017971.215 790064.0241 742181.6937 464509.3138 656712.6153 802863.0861 532925.5139 449931.9239 405272.102 695929.4243 1349249.29 726857.721 782730.7178 603156.3432 775436.3371 504952.0581 551199.0791 709316.3055 576136.7814 384670.4406 999849.8534 454152.9377 625668.4168 586271.8833 905856.9695 737177.046 873896.033 823485.5347 453111.8473 888049.3612 846179.2027 1023033.86 832331.1417 575346.5322 669129.6034 1132845.778 609383.6424 392299.415 462214.1643 534801.6973 1303723.982 1426260.006 1401589.064 480649.8017 581832.8346 803141.8882 903351.2795 722796.2848 612871.9 1052623.352 301578.2984 516489.9519 365986.4566 362232.206 550402.456 553549.0286 967618.0508 584640.9355 494914.8827 568559.6041 581830.3353 446066.0669 571910.4022 600331.3106 553507.2552 706993.7998 868173.077 749009.6297 811903.9484 - - - - - 127.9823 286.1 4 127.9904_285.5 867847.5149 418166.0817 884944.846 849171.0925 495809.5585 642157.9576 748503.8079 424706.9706 584596.6496 635284.6863 566307.6397 559718.0491 283826.9219 338663.9602 456510.0205 632540.0554 491942.8619 689921.1395 363618.5023 415393.1103 627256.0562 680563.5301 351474.9894 612107.0691 507722.2198 644243.8771 512626.2356 524432.6886 436900.2859 504922.2835 605676.5158 495486.2561 451408.9966 576567.4691 402946.9312 640396.7162 666368.7667 685276.8663 576191.0626 374625.6418 446013.5612 586827.5737 567854.2633 766990.6514 446052.6327 442438.7998 339108.329 269505.3139 413851.9897 472861.9083 786456.4383 819190.3624 1052544.096 546984.9354 607378.2913 473444.8488 717681.2284 549351.0265 533445.8723 591235.7761 504496.3209 480719.0178 656226.9404 796360.542 421815.871 717122.4817 514203.9314 662683.4233 424444.8248 448139.7381 803199.876 346139.5347 362213.3918 520561.0235 608725.2991 462017.8417 860211.6538 449040.4678 399812.5641 342984.2017 655699.5803 447872.9521 302077.6675 356895.3266 627983.9141 601216.7115 374571.2074 454489.3105 588905.9757 534891.2902 380108.9788 370573.9945 306616.953 555610.6894 346607.3911 545356.1022 649396.7608 517268.3882 835199.7025 574659.8564 786051.4282 291698.5068 692998.8622 458321.2657 482227.4553 425428.3293 806312.0318 492783.9693 517721.6167 355470.6579 609506.8365 720744.1874 496900.9291 759353.6898 293146.9025 329526.9562 628975.0967 466333.813 513119.9766 407216.1249 701150.9265 708285.6461 420326.2831 409127.4266 299235.6481 820891.5534 476858.0688 431757.8022 616521.7973 351438.7792 640752.5857 302450.9897 412814.9484 366734.0309 845027.18 660103.1033 480508.4936 468375.7606 290341.2407 580467.9552 604850.7606 377243.3672 621833.9255 635935.6217 417039.1669 451445.7878 557362.5665 632180.1901 627405.7891 330617.5499 604043.6064 676580.2891 522827.2471 953787.6204 573111.0306 371238.6151 729750.0773 695823.5566 705019.7782 459173.0492 415625.2683 523739.3246 253601.528 411646.0406 166550.4123 523010.6337 443730.8518 622801.3288 706262.0263 744031.4487 553670.1837 832403.9937 246359.4381 456871.1926 307786.1051 562975.0928 395499.803 244746.3084 664307.2064 438398.0741 376280.0658 476105.8696 462729.1058 330455.4525 795463.7328 604120.5466 301109.1149 710272.2542 657118.5265 700636.8012 526101.6876 C18858 Fluroxypyr M+2H Unique NA 127.9904 285.5 4 127.9905_159.3 1362519.86 0 3036760.324 4642807.282 3202571.981 2364525.333 1426416.459 2353025.987 1896313.333 2056430.879 2650026.993 2372988.3 2338994.983 2543477.418 2278908.914 1214817.897 2016057.307 2381502.799 1448215.274 2334450.595 2264884.696 1874148.914 2583513.59 2148992.499 2988074.671 2860596.393 2284262.127 2254273.276 1894362.951 2071689.964 1916750.676 2312047.812 2896353.897 2104782.42 2224478.254 2248969.475 2561563.572 1976711.201 1863719.872 1803182.1 2060291.775 1688941.695 1920036.234 1613106.665 2230771.774 2462030.453 5574958.976 5404508.454 5962160.021 4534264.542 5042533.239 4062140.12 2879740.529 2636813.12 1856653.401 1374537.398 2183431.583 1732263.432 2480934.284 1825774.909 1191702.821 1666012.371 1799991.113 1822002.442 2946548.534 2405270.164 2236227.124 2575499.535 2101949.359 2295131.57 2590339.707 2442111.133 2316009.232 2404048.897 2660419.496 3166558.039 2115596.522 2017109.549 2671002.957 2193588.603 1166429.727 1536974.188 1913108.119 2822058.377 2244667.073 3414720.92 2197068.984 2671850.446 2542115.827 2580917.4 2580146.208 2330551.409 2620347.846 2255679.545 4024624.552 4482812.036 4470637.382 4000690.968 4873686.653 4556818.94 2154346.112 1873106.263 1918687.516 2324206.776 2278700.605 2372932.398 2430107.503 2575479.127 2173838.93 1756620.503 2146345.86 1907292.203 1621170.772 1700660.817 943974.0217 2031640.901 1958534.327 1643337.564 1967047.303 1605110.808 2115097.184 2041893.861 3069663.035 2432722.771 5618398.14 2194591.764 1777201.001 2272232.981 2589222.639 4172149.767 1444672.416 2439229.195 3856769.582 2911405.041 3501104.692 2318175.534 2220673.9 1977781.492 2297939.707 2314433.533 1433801.164 1302575.672 4029068.392 3983064.362 3757019.523 4291652.946 4797221.222 5089981.027 2200981.283 2590026.666 2098588.612 1946508.529 2178844.777 1786995.73 2178150.078 2419861.15 1860218.672 1604581.134 1819523.038 2339082.357 2044941.176 2391416.603 1816769.11 1765456.056 1354039.525 2159825.592 2247359.249 2317436.391 2610115.576 1638651.459 1757204.702 1560517.494 1843691.899 1481140.131 2024090.585 4139518.715 2047341.337 1844824.996 3266032.001 2648423.884 2297335.449 2466107.958 1892390.207 1579465.285 1704722.452 2095447.225 2171562.873 5111494.229 4869630.74 5282027.55 2690270.665 C18858 Fluroxypyr M+2H Unique NA 127.9905 159.3 4 128.0193_113.2 0 27807878.61 24015830.34 25416431.93 342192906.2 346821897.5 0 176408642.1 214225922.5 350415413.8 295538660.9 258561698.8 279342911.5 252951106.1 133074264.4 364202697.3 232495768.4 97408164.55 196001156.2 131329389.8 226729161.9 412358065.8 117487672.5 109850012.7 336721173.6 337032077.1 139833102.4 202639338.6 251463452.6 232200042.1 213156591.3 172281674.6 304411912.5 181823970 234732505 267535697.9 226791802.4 215309975.5 99793144.24 139777047.1 137630341.5 326505255.5 367783542.8 273998392.9 373709602.4 353387171.9 34749526.86 28763727.59 39441668.71 44280954.85 34830963.33 33649597.36 97534272.68 102113800.2 269413402.7 127664736.2 152594325.8 191040291.2 182719824.7 217605182 82048402.52 123948747.1 272135282.6 110111371.9 188233565.8 121818363.6 152188440.8 160733692.8 215456352.6 205439082.7 158488746.5 253013103.4 92876135.77 85391450.22 198295980.8 366096349.9 217555371.5 130291490.9 217306279.4 300917512.5 181419996.5 202771423.3 367972446.1 443701746.3 224721280.6 388981788.6 287204196.4 235021879.9 200715395.8 463071425.5 181744389.8 284216143.6 363373606.5 351667537.9 34113637.03 31543298.82 36072132.82 35665688.55 39129575.43 37313432.49 67821791.47 68732946.84 283004204 117999385.6 258126463.2 161447078.9 182093109.2 196977462 214854386 199505725.3 244451718.5 153344875.5 423242824.4 239866793.9 141762932.8 178523386.4 159509822.1 194104574.5 169986834.1 196427893.9 64595591.86 57975041.61 208591727.8 177179140.5 350818802.3 369123203.3 187620571.2 246611695.7 567193980.7 419986195.9 400139402.5 243092319.5 313414742.6 167348918 342935246.5 170621815.1 163801384.6 187237001.4 233702734.8 224725177.7 223019915.2 218307106.9 39759861.81 39076195.45 41130330.6 47643688.39 51308051.57 52297934.32 61909159.66 64580786.82 259195849.8 82138537.78 96151521.49 86836578.26 215256627.6 315282257.3 197699107.3 269299034.7 180372926.3 266995869.4 328358602.9 363710693.7 347433935.3 272056346.2 208174526.9 283744957 173907069.2 61729591.2 60430315.04 336668077.9 347398725.4 228401338 87754691.43 282379599.8 349336652.5 476878324.9 288784539.6 181701401.6 287381956.3 237098039 290552773.4 235735239.8 190394164 151378558 230937417.8 217549516.2 199020626.8 54350134.45 53181370.75 52410034.68 44215973.2 C05239 5-Aminoimidazole;Aminoimidazole;4-Aminoimidazole M+2Na-H Unique InChIKey=QRZMXADUXZADTF-UHFFFAOYSA-N 128.0193 113.2 4 128.0286_111.1 0 0 0 0 391681.1426 923236.5747 0 0 0 2107910.346 1763925.55 0 1223779.487 1380865.63 0 1666830.126 0 0 0 0 1349765.18 1337562.922 1049801.251 0 1334295.522 1158568.548 0 0 0 2238971.271 1960305.752 0 1559015.586 989043.4513 0 1579541.586 1467699.185 0 1432127.027 3004066.183 0 806296.3365 1371201.958 1681202.847 1152523.929 1496654.197 0 878207.8938 0 0 0 0 0 0 2278778.123 0 0 0 0 0 0 2898247.048 0 0 909205.2594 0 0 0 0 0 0 0 729005.8263 770047.8542 808333.8257 1618766.596 0 0 1291251.993 0 0 0 1506087.558 1619642.974 0 0 1219787.006 1444578.067 1081676.224 1615499.425 917151.8695 1297037.895 1309600.928 1406826.587 707448.6709 717700.3162 744863.8541 131579.5709 0 0 729468.3966 336674.1765 2168192.295 0 1549830.676 0 4087953.92 0 0 871619.2042 1589596.763 0 2085872.537 1760248.194 2499363.422 1271861.173 0 1451355.208 1212525.587 1135174.838 358191.8256 318870.4675 1381359.075 747053.3777 1522754.002 1149349.402 1306660.379 1452572.669 2461428.937 2183050.893 2615938.14 1371287.123 1424811.073 1054045.4 1940157.51 871946.6752 960325.8892 990467.7698 1476702.636 1178002.584 1441816.86 1362081.746 361539.2678 0 0 0 0 0 135733.9788 410917.0996 1467630.713 1199438.347 377009.8061 820829.4244 546976.9103 1405138.139 1566484.65 2301094.185 2576539.288 1691696.602 2087118.144 442501.5222 2102243.189 1120600.625 1905098.392 2375799.369 1232796.636 86703.91605 122210.6278 1697714.338 3000323.653 2137467.638 1688544.947 2321220.49 2525913.739 1010327.89 794654.963 1463743.603 1908301.781 1059623.66 1025534.468 1191113.261 1247018.608 1114763.753 756942.7137 1241259.129 1245019.593 0 0 0 0 C19547 Vinylidene fluoride;11-Difluoroethene M+ACN+Na Unique NA 128.0286 111.1 4 128.0423_262.8 792573.5024 516697.7523 346567.3107 661435.8662 1124750.944 641781.2446 762640.2784 522067.6752 855836.8247 1003884.699 733838.0958 297821.4722 727115.3077 896136.0537 864989.5779 603092.4732 753540.8898 349534.095 913665.0328 987754.4497 882110.1013 1105357.953 1011486.994 988152.8093 936303.1693 1125222.86 1048245.12 1057423.257 1184836.331 812916.6718 932546.8771 1145555.357 979557.0674 1180552.45 1532547.781 1116606.061 1566143.837 1663192.155 1440082.474 1103846.725 1162353.673 1001630.693 1033799.75 1337712.405 981123.968 1779889.902 1191525.947 1163950.862 1690857.815 1075103.979 1622479.794 1616335.98 1749953.629 1619572.659 1530665.763 1241582.732 1146599.264 1145070.883 1856348.162 1125939.767 1200475.155 1473600.141 1695219.955 990922.7677 1031616.901 625360.4031 582456.9928 772123.1598 657440.0517 459944.1873 999348.5519 552706.8685 527819.6376 442538.3306 651168.1157 696533.1101 922292.2135 729133.426 542529.1705 970801.2025 1016010.512 638844.1416 770468.1707 1225673.15 1092856.645 819227.9523 394246.5135 1145350.753 1039092.823 971492.0937 881902.1816 713131.16 746807.3399 933297.406 1054184.906 919286.9424 906826.9708 1169058.103 1175453.776 1178710.649 907562.9091 791883.0435 1402611.651 924992.6881 1427691.922 661475.2117 955652.66 1158632.313 578075.9102 1244002.499 1400553.245 736173.144 1482095.192 1139913.45 955429.7279 679213.5865 793128.1604 780802.0809 1185142.652 826324.8103 621946.2588 749697.277 974034.648 553204.5348 1455900.26 888441.5298 1043811.974 964719.1836 940326.9057 951353.3737 1445090.119 1380592.154 559604.3366 610200.0092 570397.5517 1577041.549 876309.4838 982063.9181 1189913.398 1150140.252 1272754.957 296899.943 800100.1546 1774755.463 314785.2878 897749.8084 745854.2212 997009.0108 922851.3364 1468013.973 1284115.846 650161.3437 708877.8537 587268.5783 1453957.749 889013.177 1170148.749 1152424.295 796839.432 1385062.322 1562241.438 857628.2762 1014599.597 769882.5426 747550.1433 1059121.878 1531207.567 828948.7661 1127583.735 978260.6102 1154081.109 940233.9744 740922.1336 0 990964.9849 741796.4172 1063311.67 696933.0717 1249227.982 1484263.615 1165868.708 1586940.608 1054931.709 708728.1914 1387407.658 656674.6624 1027314.876 936569.128 862372.3458 1256112.448 638673.8213 C17237 S-(Phenylacetothiohydroximoyl)-L-cysteine M+2H Unique NA 128.0423 262.8 4 128.0424_10.2 83798.40162 191505.9568 51181.56087 53225.85851 100963.0423 74013.61371 98581.89519 123080.5748 89660.22907 120345.5448 254764.6488 214808.4829 222672.9056 70265.68576 124772.458 237238.1959 172020.9604 169903.5368 215590.5494 164321.5851 183028.9202 104642.2495 93005.81715 164809.3855 156371.4083 129830.7804 173051.7727 152069.6022 231026.5971 266587.5671 313749.4343 237645.2346 193251.2894 84996.61084 189182.958 229531.4787 191215.5085 147850.9073 172862.6436 181828.6553 221816.8321 140446.0918 201248.7486 175357.7381 153190.5739 127159.4787 88795.34521 112324.004 132045.4117 141778.4812 140969.5441 151123.5073 160551.214 171501.3943 223270.3434 207624.3299 155185.7589 240252.2692 280993.2031 238997.2203 243555.5554 224163.7783 325801.2343 244010.4501 86699.58308 198083.3538 170601.9023 82435.62721 149651.3084 126486.2074 142814.5629 214582.8248 79806.80862 53773.93305 160018.7874 151704.6943 201672.842 110737.5245 126842.9756 104239.9814 145639.0286 115175.6245 166675.6345 201523.8353 143722.2321 207042.84 150348.7933 130787.7178 53718.66123 158397.2788 210850.6898 110423.7623 132188.7448 112629.4865 153669.3425 100078.9977 79718.67656 87854.23285 66480.70477 94893.831 72851.72278 116795.1855 193340.3449 75583.79828 142911.1193 90571.774 140816.2604 120721.3727 79101.11122 224036.5117 198826.68 175632.1507 248651.2001 184569.2466 238780.8458 190218.5193 167886.8715 154061.2614 182775.4017 196159.6265 134902.3095 99375.76587 106646.3837 197475.3678 177924.7533 125319.1999 200604.0781 297690.1003 184587.9883 73548.98914 219412.4845 234915.0909 228013.1866 141223.9872 167316.207 140594.4203 136375.6337 212723.0494 240860.023 147807.0919 82385.49205 91298.10907 96645.60278 124246.7178 127798.0717 121775.104 113937.5166 105545.4182 85698.80856 165158.8932 123932.1045 91715.72531 117218.8984 104305.2513 176426.7297 212482.1522 186002.6775 248474.1682 220500.9008 130936.3501 194001.7347 161082.3711 89040.05229 93942.03964 169783.6251 217177.3794 187327.9115 116863.6648 107541.3427 219716.3938 105646.2384 213290.6827 201383.6621 0 157832.4957 215369.3113 273950.5609 264499.4569 179487.9611 86029.23094 238128.0882 283431.596 66913.9614 148276.6331 97956.33683 129229.1021 134290.1963 103594.3902 126054.0542 126036.3319 160853.1627 C17237 S-(Phenylacetothiohydroximoyl)-L-cysteine M+2H Unique NA 128.0424 10.2 4 128.0497_118.5 0 659129.1178 220899.1038 182682.915 2584092.225 2769021.049 792979.6967 1555314.824 1920978.05 1938610.371 2185189.647 1983639.427 2131055.501 2273295.161 1046253.019 2611854.079 2079018.388 1130378.629 849479.8234 1182681.844 2014100.009 3100667.963 1272387.526 1257188.423 2852212.457 2883627.162 1485714.999 1897484.377 2074325.085 2311671.675 1999116.016 1752003.114 2542944.648 1658748.935 2091259.778 2384366.059 2198037.236 2113288.35 1235146.569 1629479.408 1728155.231 2830653.002 3198176.212 2660281.032 2974493.304 3157302.564 409705.9689 498584.8859 565640.3802 863991.9959 908789.2349 849546.0957 1437168.589 1538808.411 3046196.47 1763341.154 2224238.659 2365753.151 2583457.414 2680113.94 1250929.523 1966409.548 3140354.341 1618910.699 1750447.7 1155988.422 1503990.739 1763973.344 2261026.603 1329943.386 1239061.172 1642253.451 701810.9179 872814.1059 1335002.981 2142310.91 1152733.527 812322.6773 1106181.416 1775810.034 1409543.763 1144999.842 2729885.132 2320139.983 1662757.058 2771010.428 2230411.593 1315065.126 1674643.576 2961052.235 1429730.757 1514443.151 2809506.271 2873921.636 562016.5215 529093.8623 715405.0747 397405.7378 607297.5448 636268.3759 785787.4047 855093.3545 3150213.383 950123.196 1916784.906 1843103.617 1931279.8 2309318.909 1514856.485 1240307.992 1458784.341 1429053.809 2054669.813 2217409.638 1673815.648 1004971.42 1028883.403 2054110.444 2046619.737 1272042.958 793488.8505 657356.0129 1979141.306 1329340.51 1573359.746 2997186.872 1815233.682 2401145.669 2367143.866 1722417.528 3157515.652 2508389.072 3231663.392 1069387.262 2172049.123 1592053.434 1585842.399 2174404.417 2295196.061 2464203.044 2555947.664 2494560.217 601516.1642 595474.9838 546836.68 866567.3777 874762.5283 767713.0819 887042.6289 822925.7461 2026270.866 1251214.807 989203.0409 1299572.461 1888163.268 3146596.484 1208509.497 1439191.716 1711401.642 2208124.091 2429827.275 2730272.361 1686415.738 2259693.593 1446115.931 2708582.099 1962244.885 772682.7305 672932.5138 2704118.955 1862734.828 1720962.37 1136057.371 2936945.773 2075712.229 2725474.041 1154027.036 1312414.242 2747662.203 1908911.223 2591419.222 1835034.976 1759099.045 1684426.756 2452373.806 2275744.23 2077446.463 575329.5146 733479.1802 781959.1583 774516.469 C05834;C19567 3-Methyldioxyindole;3-Hydroxy-3-methyloxindole;4-Oxo-1-(3-pyridyl)-1-butanone;gamma-Oxo-3-pyridinebutanal;4-Oxo-4-(pyridin-3-yl)butanal;3-Succinoylsemialdehyde-pyridine M+H-2H2O;M+H-2H2O Multiple InChIKey=XCHBYBKNFIOSBB-UHFFFAOYSA-N;NA 128.0497 118.5 4;4 128.0545_166.5 429086.4475 4647715.942 3346905.275 0 1295646.209 1728343.919 0 1546402.216 2005748.158 1639314.648 2108593.761 1352591.474 1028810.131 1778336.128 1464549.285 1595890.141 1371600.591 1245774.912 2187138.938 2014099.917 1291389.586 2162222.761 2191286.543 1384704.28 938217.4048 1170122.051 2444572.598 2458913.618 2528601.353 2304456.967 2790061.123 2564686.867 2483026.206 2568964.128 2418990.649 2102921.061 2540148.466 2242752.427 1196013.916 1786104.55 1281439.509 658357.3904 1782432.197 1047797.327 1044309.664 1075440.252 3182234.104 1874228.675 2804179.909 2510518.357 2597807.033 3445201.735 1857697.542 2452059.171 1362449.145 2024932.688 1783704.334 2260714.178 2507449.28 1580293.75 2386123.04 1405581.658 2433426.129 2133256.146 1888715.06 1137962.608 1939418.088 1803251.737 1166917.481 1358399.086 1055597.181 2533753.518 1650680.792 1637507.339 1353404.724 1477606.914 2200764.618 2084126.207 1258600.551 2140816.93 2438484.867 760302.9135 1891952.562 1789267.224 2154000.863 2065638.01 475963.0061 1862136.102 1279541.764 1549656.498 594788.3227 1724273.523 1013270.862 1360511.135 2804211.465 2039090.117 2299878.599 1387128.01 3067965.195 3051062.353 1970254.469 1494977.632 1295806.077 2122513.942 2397340.625 1865660.379 2582877.916 2192735.555 2211822.369 2029189.839 1694390.448 1861810.035 1074097.113 2126913.968 1780616.59 1631996.143 1328325.034 1499392.844 620792.6021 1110977.17 1522994.754 720670.5455 1734013.784 1713534.37 1721028.445 1385214.387 1912228.321 2133607.261 2214222.364 1549804.714 1245333.678 2116919.159 2907528.073 1871593.527 2547482.644 2042523.382 2305257.906 2515119.394 2375466.257 1621685.64 1481625.268 1381999.28 3438684.302 2982576.624 2660581.627 2653422.112 3359790.398 3111014.666 1979134.83 1905796.332 1067800.549 2051237.383 1955415.14 1525278.191 2355615.089 2239962.862 1664359.806 2453562.328 2188699.439 1960146.377 2051610.629 1696154.827 2049535.312 633137.1303 1457991.547 1876521.153 1033377.255 1829687.001 2233125.204 3112159.891 1156700.895 1364807.513 1504728.067 897379.671 879456.9561 1810052.28 967055.6937 1673514.267 1806408.813 1552398.998 1777858.526 2265572.109 1831257.312 1542754.221 1490449.252 1424473.72 610582.5376 2899831.362 3099505.819 2846040.321 1732305.247 C01716;C09165;C10505;C19895 Ketoprofen;Chalepensin;3-(alphaalpha-Dimethylallyl)psoralen;(R)-4-Methoxydalbergione;4-Methoxyflavanone M+2H;M+2H;M+2H;M+2H Multiple InChIKey=DKYWVDODHFEZIM-UHFFFAOYSA-N;NA;NA;NA 128.0545 166.5 4;4;4;4 128.0706_193.8 1821209.01 1709202.019 1437144.782 2013994.844 1257026.212 1092033.781 1599496.811 2135434.29 3868640.746 2423432.636 928226.6751 1101171.413 1249484.882 1929898.678 1607428.172 2062226.609 2753498.741 1959322.34 1537503.856 1229051.281 2312038.142 2649463.733 1820214.733 1506952.311 2222445.688 1143218.861 1066567.867 2205879.07 1776524.016 2461355.091 1644011.385 2253004.849 2496818.037 1419252.886 2189666.939 2406160.218 1714580.886 1331799.411 2346944.446 2337425.67 1672401.735 2609077.643 1377417.114 2128177.31 0 3880103.169 0 3739188.061 0 2993626.884 2408523.55 2876218.792 2752964.177 2927349.154 0 3880089.806 0 2249128.25 2404139.087 0 1450852.948 2484092.412 1416812.366 1325645.064 3191492.224 2212133.411 2459513.078 1654728.927 1062631.249 792939.1822 0 1405823.497 0 1988069.702 1272294.474 1046766.85 2857704.375 1742208.229 0 2864475.183 1761598.082 1210282.083 1579804.823 1515322.529 1478750.482 1862127.932 1544653.699 1712499.118 1017264.85 1050236.027 0 1451607.974 1350657.188 1776126.83 2080546.658 2060251.517 3087556.615 1709441.637 1965544.517 2795177.658 2596424.027 1403611.667 1358816.914 2930598.909 1863654.768 1331919.794 1511986.516 596757.4646 1771197.282 2224682.457 1209689.944 1493040.994 1779018.484 2669512.66 2798720.136 0 2459058.1 0 1367406.688 1932751.802 1499791.971 1610063.732 2138186.671 1470116.405 1947647.791 2124814.932 3421108.487 1528961.572 1954288.167 2394600.83 1428288.427 1799279.041 1354963.157 1579751.261 1757573.65 2789997.787 1732779.389 1780678.76 2729181.065 820999.8319 1892081.768 1644508.55 3869482.803 3440784.624 4327881.246 3458794.583 2633870.379 3177089.128 3454344.993 1735584.282 1474703.943 2782687.377 1893872.399 1562615.6 0 1411641.449 1771978.674 2668439.397 1661698.404 1723598.5 1250179.009 1434135.405 3162918.122 2007535.963 1788327.494 711475.7373 2083074.696 2630823.542 2308602.572 978588.3479 2055272.461 2274649.743 1703376.318 2163355.811 790771.4553 1508699.658 2127253.432 2036828.867 1055700.207 2042200.89 2199645.717 2204880.895 2282800.371 2895632.799 2656528.08 2393088.438 2160403.713 3492818.953 1739847.124 2879937.011 1719087.311 C00450;C04092;C08268;C08292;C10149;C13694 (S)-2345-Tetrahydropyridine-2-carboxylate;delta1-Piperideine-6-L-carboxylate;delta1-Piperideine-2-carboxylate;12-Didehydropiperidine-2-carboxylate;1-Piperideine-2-carboxylate;L-Baikiain;45-Dehydropipecolic acid;alpha-(Methylenecyclopropyl)glycine;Guvacine;Isoguvacine M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=CSDPVAKVEWETFG-YFKPBYRVSA-N;InChIKey=GEJXSVNGWOSZPC-UHFFFAOYSA-N;NA;NA;NA;NA 128.0706 193.8 3;3;3;3;3;3 128.0706_288 1819007.04 1525468.9 1833701.198 1955473.203 2425591.832 4693232.909 3592817.598 932255.2085 2312905.644 1191579.159 1966364.05 1546382.634 1723303.038 1608722.489 1878331.429 1519878.219 1985446.389 1439070.073 2292817.126 910473.2581 3161999.47 1831711.108 1376250.804 932128.7642 1756937.222 4149580.008 1682805.795 2502642.996 2197713.351 1770104.067 565105.6252 1250942.966 2643499.771 2659815.053 2630971.93 3034366.619 2055556.938 1251818.35 3900389.263 3453315.236 4198414.64 2321209.63 5671587.749 3258368.328 3906059.548 1309111.44 0 3132390.643 6734221.554 0 0 2979247.821 2897890.133 4758862 4318319.88 2530183.364 1546565.576 3966309.956 4145587.002 1525983.868 4341472.247 2607652.843 4640398.414 1809043.88 1706025.115 1727775.371 1446897.918 1284285.2 1369450.225 1558773.947 1747263.307 1894209.644 1279512.041 2385370.103 2106450.509 2662546.014 1924558.676 1652738.26 1961473.848 1838206.823 1510300.686 929955.5339 845472.1772 3064278.617 1280068.528 1751021.532 2140125.908 2237661.412 1684946.557 1543999.533 886768.714 1033897.839 980784.1711 3940769.163 3154521.816 2242885.816 2810379.886 2496937.754 2668649.684 1406589.832 903643.1186 1732680.43 678290.7843 1885148.02 941363.5517 1235462.383 1463988.507 1194015.62 2418385.736 3571111.42 2012665.418 1854446.345 2469440.98 2921041.661 1822417.245 1638732.774 2815235.124 3152239.642 3395984.068 2439245.801 0 2610634.172 2923433.514 3444363.099 2162897.127 2578322.579 2461325.023 2178690.992 2085903.589 2583657.582 5423020.75 3911014.287 2554530.565 2709090.094 2119530.161 3410899.551 1453351.272 1935848.593 1585464.049 1954247.944 3435994.516 1929035.585 1534449.457 2168588.046 1570482.816 2255201.008 1263976.308 1507429.065 2397531.815 2567451.975 417654.037 0 1744416.928 793088.9428 1418047.638 3803727.553 3428570.582 2794169.988 2355149.418 2759554.936 2553004.885 1924414.394 1664216.47 1369260.322 2662254.214 2289530.629 2169551.579 3907358.773 1410296.018 1932306.261 1431006.318 3411973.525 5269538.52 3946945.19 2509773.691 1775874.685 2442761.575 3331816.22 2219646.648 1865810.151 2244214.198 2946817.089 3587264.761 3382436.074 2383748.11 4845459.836 5173735.9 3284377.25 0 2687259.145 3641895.643 C00450;C04092;C08268;C08292;C10149;C13694 (S)-2345-Tetrahydropyridine-2-carboxylate;delta1-Piperideine-6-L-carboxylate;delta1-Piperideine-2-carboxylate;12-Didehydropiperidine-2-carboxylate;1-Piperideine-2-carboxylate;L-Baikiain;45-Dehydropipecolic acid;alpha-(Methylenecyclopropyl)glycine;Guvacine;Isoguvacine M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=CSDPVAKVEWETFG-YFKPBYRVSA-N;InChIKey=GEJXSVNGWOSZPC-UHFFFAOYSA-N;NA;NA;NA;NA 128.0706 288 3;3;3;3;3;3 128.0762_93.7 230273.4162 340848.9304 431516.2311 0 384796.0664 377973.859 532013.6651 296704.1825 325594.0411 535631.3292 442309.3182 1364161.153 1060439.69 336843.2511 367138.2667 294656.2277 566670.0613 535205.7801 292960.2458 373212.4076 306491.9349 373079.2992 948762.8936 313294.8782 481100.6492 346778.5288 343191.6873 359442.8386 268516.5296 430305.206 350635.067 274173.9457 768718.8591 360177.1095 0 1088727.019 784163.4061 231014.0257 270198.0946 627470.8783 503658.4771 454030.3111 347147.1557 252840.0683 434672.0551 439701.0904 207767.4148 144857.7437 484967.1301 183077.2434 11968.72875 0 381786.0725 423371.1716 660753.1929 468982.302 430716.1249 335660.8074 255229.813 584959.7461 557274.7693 659669.6742 632470.8102 432703.1059 333349.685 321115.3833 133292.6184 721202.0907 346265.6575 512722.9117 442621.3168 439406.9309 434183.3053 516706.8106 472978.1251 422986.0177 376093.8232 280535.1027 516756.495 478328.1479 220239.233 455689.92 600419.563 428589.63 362359.4482 1695797.775 342903.8082 425858.972 274681.4783 374742.8033 213514.7393 371438.9854 495703.4002 332927.9633 0 0 527902.1108 500483.3877 0 0 386629.3597 387636.204 709896.1357 335850.0747 680409.1395 426574.3115 586765.3712 308800.2487 327952.9368 681886.5692 595719.6277 239587.7411 443994.1222 283579.7723 356384.626 315442.7942 355893.6592 350959.5332 703278.5008 922364.7445 331041.4079 363942.5258 339230.6801 391943.9397 585651.6374 401610.6416 303520.9966 320530.4605 1095858.106 508866.5102 690380.6575 563620.1808 501766.967 393104.3244 690864.8305 174795.7467 251105.3064 312203.5002 383832.57 503384.3494 547743.0204 595902.6079 0 0 410371.9535 31050.15082 115799.2804 24487.21766 290363.845 294745.3467 278656.9446 264324.7329 338046.0707 227505.4836 350793.293 446278.5514 647925.3113 1045310.328 430058.9873 565989.7796 429615.1074 512313.7949 553270.5156 517754.9477 574945.7293 394865.1115 515082.6942 295008.3611 358073.4753 537914.895 434692.4581 481825.5291 391306.824 525269.4958 970313.6117 904075.067 422937.2349 326147.2595 295460.5249 621787.1374 729982.6857 358410.0094 361606.911 421699.8248 1004255.926 318630.9856 392592.2118 85206.77528 0 0 0 - - - - - 128.0762 93.7 4 128.0819_12.4 373627.0791 120154.8483 113303.6018 101648.3252 107952.7827 64960.04144 353870.9961 102051.42 17442434.63 128566.7647 129110.6526 142684.4694 92893.55634 79302.50305 124434.6162 160018.229 119006.3182 97781.89158 95823.41737 139556.3035 76014.60099 145310.3881 110386.7108 109684.964 87176.16326 115683.9432 467917.4752 130007.6324 0 136338.03 136249.629 127597.5964 54799.21921 85394.49101 122346.4417 139278.4718 88895.37459 553930.9455 459730.9984 82678.29413 137554.4821 57996.6724 109746.7423 107533.3046 109654.5868 94251.9961 78802.64501 92951.23883 110713.3507 0 0 50727.17288 0 0 0 14907.97957 0 0 66984.32411 1666933.441 112388.9976 0 65828.76169 12063.72225 176703.5174 65534.63996 0 0 16616743.94 1893762.888 0 888964.0799 32547.3261 48113.37968 0 3872553.759 0 99082.78914 43472.56318 0 64367.28909 40381.63263 0 0 0 0 403185.7953 0 0 2223253.492 0 0 0 0 0 0 29870.17 99039.84718 110350.7713 108916.0491 173315.2324 235187.5189 312085.4933 4017504.767 334610.1022 82761.76081 80596.19653 116595.5259 115066.4373 17650969.74 118027.8171 125195.0194 97190.64225 261069.095 123649.5769 97649.54563 118227.8208 93618.53302 0 117464.934 96182.1156 102108.8533 108739.6923 89157.45734 102278.5802 1817146.039 114742.6745 1336967.354 108285.9823 112884.9611 99049.35012 106994.6881 101839.8981 90999.25883 1427328.115 84009.07633 103825.3487 114428.4146 97641.58968 93443.50221 89839.23771 90045.20831 81538.53412 93286.81428 100377.5511 110473.1142 245735.5873 132313.7311 127275.2161 154513.4487 139633.2492 74754.50053 115542.8324 111128.9092 85979.70079 143335.5821 181043.5286 196580.052 159208.2003 122065.3481 180480.2854 171084.9646 168293.6051 174281.4363 180938.0197 204714.554 157254.8304 93503.36151 164309.6506 216152.3587 189582.6138 162339.0925 142673.1763 0 137319.9854 73561.90564 507941.457 93853.47141 116619.6055 95555.89401 117816.4313 146597.8976 112878.4009 16660656.1 123827.0038 259514.157 110424.4584 149052.369 146686.2184 87625.00576 1099215.725 C00488 Formamide;Methanamide M+2ACN+H Unique InChIKey=ZHNUHDYFZUAESO-UHFFFAOYSA-N 128.0819 12.4 4 128.0956_32.3 0 0 0 0 1320279.949 1576829.034 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1210476.355 1301875.793 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1169596.163 1151597.287 0 0 0 0 0 0 1448864.905 1420897.057 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1204789.312 1267937.149 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6435385.904 0 1353686.411 1412586.937 0 0 0 0 0 0 1326247.847 1194882.646 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1212851.855 1140548.819 0 0 0 0 0 0 0 0 0 0 0 0 0 0 644028.7256 0 0 0 1132576.01 1100226.464 0 0 0 0 0 0 1738598.583 1507305.759 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1467027.304 1397459.668 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1241138.596 1833072.085 0 0 0 0 C14135 44-Methylenebis(NN-dimethylaniline);Michlers base M+2H Unique NA 128.0956 32.3 4 128.098_32.4 0 0 0 0 1802873.99 1693489.785 0 0 0 3230574.308 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1487416.256 1397737.46 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1167888.674 1398013.097 0 0 0 0 0 0 2023579.233 1956973.631 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1814485.807 1802165.061 0 0 0 0 1762568.802 0 0 0 0 0 0 0 0 0 0 0 0 0 1803313.768 1859724.205 0 0 0 0 0 0 1343215.732 1459085.344 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1258957.463 1115515 0 0 0 8197944.435 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1372869.307 1348014.044 0 0 0 0 0 0 1784022.782 1622587.12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1473489.153 1267221.869 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1452347.772 1666315.438 0 0 0 0 - - - - - 128.098 32.4 4 128.107_187.4 0 8818809.939 9654646.205 9195429.234 13769849.42 7646069.858 13635524.18 13685798.96 11016128.32 12236915.82 12193824.92 4261047.29 11779741.28 11970471.47 15747865.26 0 17949592.44 11801242.27 0 7791974.883 4981805.271 8302335.943 10727515.66 8648425.768 12316278.36 0 9245263.732 1526345.019 0 9295768.997 0 0 10808969.44 8442536.917 10268805.76 9204601.087 9472139.427 6804391.976 11217430.34 10427926.83 13763755.9 14272033.52 0 12515003.48 1673257.281 0 6331068.049 4814809.775 3969729.607 4188070.356 9156474.102 7604231.638 4788683.925 7147781.596 7388050.835 7973190.887 10637506.39 9693841.575 7287740.474 7007921.187 8484273.594 5456569.656 8206245.723 30566102.03 2509636.563 4518149.989 12226912.83 6288458.18 7186432.278 2525584.815 3192122.861 3843735.79 5653235.497 6291890.704 0 11444355.64 3179040.874 11468308.9 10614870.06 6284563.199 2374484.558 11084400.97 0 7301353.375 10123864.73 6156540.397 9599878.618 0 0 7743485.979 4343784.764 8043641.339 5188611.292 6846199.8 0 8964013.159 11445677.78 0 8559605.616 7571399.965 0 4035618.76 7085667.692 8822149.857 13769559.68 0 10435623.48 8037355.701 0 11614255.88 9427784.38 6231283.121 9371325.131 5628298.934 13247509.38 13912713.17 6372795.534 0 10716168.93 6921445.177 9876818.632 0 14524581.08 9184817.455 13749320.32 13074475.97 0 0 11388477.18 0 7981938.49 8882764.106 10757244.73 15593850.75 5252982.815 0 10949045.22 15367888.53 6807232.229 11456097.36 0 0 15976016.17 12818214.38 16291498.05 4144524.958 0 8352351.217 5322332.77 196232.4812 10542738.64 5081220.848 5857703.013 11527642.76 11201040.03 11689196 17293095.55 10869492.8 10268051.92 2640911.478 5990114.335 10558772.86 7480700.38 10517347.99 7890047.685 677296.3098 212900.0858 512562.3209 6830394.16 10885382.32 7664756.091 10440979.94 7008029.461 5967719.008 7899867.485 6773742.017 8405923.034 912912.1961 9690968.182 8064484.84 9079292.557 6934731.854 10528560.48 10671518.1 7908905.243 7729160.644 10963134.95 0 10390919.41 5047537.714 5699977.349 C11519 N-Cyclohexylformamide M+H Multiple NA 128.107 187.4 3 128.107_31.5 4034685.095 4210073.727 3913953.68 5327128.413 2977343.101 1505413.051 1930503.581 3100321.515 1686614.396 4027814.173 2638707.462 2906770.095 2052666.793 1989919.678 3848284.57 2787791.572 3565434.569 2457894.359 1793927.466 5965037.729 4978759.569 1790601.698 3106207.064 2908083.779 1540076.505 1502972.696 9117435.659 3112479.107 5670972.2 6711596.109 4184055.521 1405032.584 2206744.697 1745403.18 2359921.439 14012272.75 4913738.989 1538467.538 2266537.007 4276766.05 3932682.755 3643203.747 2628638.509 2232342.725 1396624.657 1314032.295 3707676.849 3611502.096 1332445.744 3272572.709 5583870.857 6857353.03 790521.7284 616315.8824 3174449.66 7907388.752 766512.8881 9794900.965 2674933.047 3383147.663 3966492.404 3096819.005 4625176.866 5742730.601 3173789.005 3986085.513 3766987.476 2617278.258 3294829.152 2948556.067 1476964.066 2011009.084 1098275.724 1065155.365 1597628.791 6229662.833 2288478.662 2824263.131 3922503.382 3115530.953 1528907.273 6302207.608 3340341.003 2565005.803 4588266.047 4270937.513 2697179.996 2285160.282 1160788.982 2415318.42 3067292.335 5867127.101 1669607.845 1344848.559 6291821.384 2920725.696 1998227.067 405194.4928 4993083.261 3810089.738 449818.6215 2975609.338 1718925.343 7146921.919 3603319.838 1338340.885 3915213.322 3433854.894 6458520.001 4335265.881 6812040.247 2096289.077 2431475.284 3606963.503 4355207.366 2855069.697 3310677.588 2304299.545 2261111.085 1659021.503 2951306.13 399300.6723 2182513.505 2081162.755 2805906.236 3488817.989 3958729.641 2753814.03 4447326.512 3234653.089 3354644.206 2000337.894 7192446.648 4619447.51 6772241.597 2951583.307 7494943.926 1596697.973 1058674.368 1019015.652 1785789.55 1676896.719 6078681.858 6399202.36 2843151.54 833663.64 2412417.281 4102416.049 5748305.576 843993.6481 6726202.872 7182741.084 1519093.971 2348498.487 1915482.824 4248401.821 6032217.265 9754621.715 4683587.298 1463276.52 2100460.107 2819542.318 2333005.887 3106525.899 2356478.266 2122823.943 5224726.027 1106225.055 1516687.784 2993982.647 3958840.804 1761862.666 2325494.031 3312626.78 3857071.363 4685130.479 3499217.193 1234958.451 5903755.94 1648560.607 3679740.524 6724788.007 2280892.747 4203354.805 2836394.308 1119989.234 1364121.178 2713910.581 3687124.063 2908606.438 3460958.44 C11519 N-Cyclohexylformamide M+H Multiple NA 128.107 31.5 3 128.117_107.7 334916.842 1070494.539 405340.9522 1082938.982 635552.5334 1081715.655 860865.7273 688016.1467 922899.2425 1035437.016 560848.01 926929.3877 873760.5298 883775.8656 500131.0952 1161949.777 1065994.949 569226.2917 627064.9711 748365.8172 504972.0717 1539299.369 512565.0722 707337.5717 1370638.16 562574.3356 788397.6083 657545.946 743944.4166 872580.2994 880743.406 767454.5207 1123858.871 289684.0641 846377.5829 1443682.542 1106976.712 1128688.15 613857.5645 613364.8784 678980.9501 1114029.158 981852.584 846662.636 890778.7509 582456.324 1028849.397 755532.7773 845599.3819 992321.3984 957777.9101 947940.8124 1303223.76 872047.1739 897472.1252 926646.8295 1625302.39 1351760.275 1694769.825 1504915.843 622226.2649 1460882.057 538338.8263 697630.9038 762920.8535 894394.7939 649921.8684 745069.1552 974897.811 623421.7232 655189.2975 590839.1497 788396.4822 445315.0759 494067.9154 797009.7575 562204.1224 775448.3943 856157.1467 759669.5548 611710.3162 1044668.177 554278.3964 444099.9517 877336.1598 731776.5362 548915.2853 434419.8027 655523.2392 688016.9381 740077.9938 628950.4815 929750.6341 673464.9467 572478.2186 302378.1993 870807.4674 436905.9933 892230.0279 701105.6538 583975.1427 822323.3661 903964.0681 633184.8523 784372.4031 918299.0546 508657.9129 1351922.469 952068.4059 1387055.707 976013.4008 340772.2788 190613.518 925954.4026 272346.6045 912542.045 528348.3609 857268.1879 1287567.788 931426.5602 513708.2626 478885.4045 849227.0944 543794.3919 983526.9305 638549.2281 495123.1864 881109.8581 1191649.638 1424383.885 1529555.878 942091.291 530046.5329 639147.2958 577782.5485 717343.4357 597969.3603 566458.9708 934011.2987 968221.5021 1071929.931 664758.4523 653766.324 587874.3336 488121.0127 626685.1103 560810.6894 664141.5383 562700.9017 592194.8919 1188039.097 797239.1975 646992.935 942632.4341 778295.4726 642907.4275 1262617.437 762336.0701 742771.4251 1047827.458 1395154.457 1402867.564 709480.0298 1764039.044 2467534.644 690117.7357 530100.0466 556385.006 529981.1831 669299.9301 554778.6511 978553.5423 647940.7297 1057275.973 773936.5792 913768.9863 1116226.596 695098.1153 588892.4684 698280.8264 724302.8712 673551.2804 740880.9298 357924.605 677687.4463 590328.1694 565928.894 637654.511 477840.0217 589342.4515 591705.0046 C08303 Galegine M+H Unique NA 128.117 107.7 3 128.1174_11 1170037.967 530762.3652 642397.4175 621916.9674 515140.556 660336.3339 628814.5084 603465.2059 891173.8553 637175.4735 546549.8279 638934.124 638383.3827 380245.251 623302.7841 682855.2302 593162.0098 610162.601 722249.4564 542611.5853 650355.5949 687927.8592 663828.9005 442147.0273 474555.2128 704872.1736 658335.5569 517586.1014 924179.9819 565516.9308 586681.3258 481494.7344 719118.6046 646452.2984 596629.6148 553074.081 502402.7068 312662.693 579743.6195 622830.3311 729817.3268 417067.5359 828784.1952 584887.0484 616001.0939 627320.6766 210682.2918 567529.5078 856598.7854 902617.109 1424238.748 920010.2916 942041.0723 963526.7847 905996.2041 939654.9269 908504.1755 1014286.034 839495.403 728392.6262 839932.06 1036859.419 636033.7941 573490.0085 513482.1183 624253.9119 514241.8193 667076.1341 519652.8066 546601.7956 456978.4345 414971.4878 428311.5631 524062.6312 405297.4146 517614.3441 484740.2351 494708.3331 411134.9295 337366.733 302627.1817 393666.7349 441143.5285 461514.739 421313.8274 406349.7715 420138.002 456999.5145 439793.3141 397151.7775 300245.1427 434089.9446 493713.1933 454382.0366 513557.404 410769.7255 424984.4835 693376.9296 688378.3532 595383.6525 714688.2893 1048356.835 633194.6749 741158.4077 686440.1478 661630.5855 629894.9203 450772.8883 449058.0482 810315.3185 598783.076 545657.7397 638024.17 634210.0524 832303.8932 599663.1885 584334.6362 490862.9483 853905.3608 498312.3133 626809.632 0 305100.4718 545290.2104 725208.7042 715233.7989 503989.8845 641994.9102 467197.7992 447168.7875 600747.0885 517658.7706 530615.7356 401248.0933 510485.2751 651081.6938 493478.3686 526705.5087 582926.8121 411841.48 626841.6685 526391.3735 366503.6713 494236.5647 406422.8702 650859.9611 242029.9786 630990.2814 545815.2856 607299.2434 579909.1242 654209.8982 583825.0745 625769.2707 551227.7873 582986.8212 619311.644 587009.668 588693.096 537832.6532 604020.827 491408.0315 519368.0091 528106.6076 505525.2939 545742.9959 739818.6324 661997.1945 664305.0828 577974.2202 599274.3137 609003.4354 521495.9421 632793.6796 479960.106 498157.8932 470873.9015 597008.7227 542510.7219 506506.5886 517263.1474 504817.0083 545986.7815 551230.0944 546663.5364 600375.5786 554934.5588 497396.5439 1331412.446 484725.8452 666256.1366 C08303 Galegine M+H Multiple NA 128.1174 11 3 128.1174_250.6 912060.176 676536.3154 805806.3631 1338758.472 781862.8682 815511.1042 649724.612 640336.16 647241.1913 1172500.994 1295261.831 687446.4488 761838.2773 1013513.567 644263.454 1055800.103 1073299.783 834981.0399 535699.8805 1341115.699 674722.2506 1355980.824 1295631.218 614434.4772 1057484.181 1071676.044 864575.903 925659.6858 757994.5378 798214.5064 628227.5302 565371.2874 570349.3921 1031256.785 699669.3197 1115916.745 1136535.757 766869.9396 540495.7052 1140095.847 686529.9921 918610.9912 740135.0099 1214929.469 676451.9563 1004802.516 1192825.324 666307.9504 1090837.965 1229650.632 1722925.989 1442077.858 1529472.412 1210034.601 1056659.055 1716827.474 1082687.521 1024724.6 777881.9095 950184.3165 1354614.704 1002098.829 1587757.471 869324.5412 625817.3659 515847.4645 714646.8452 720596.4615 666830.2022 657819.4734 772336.6268 561995.5594 538740.526 394208.4749 1026028.331 734357.7155 815058.4761 646798.4572 670762.8922 728967.0217 598924.5942 421173.0088 715894.6207 625523.9948 545272.4587 680373.0085 787001.704 896491.0838 783033.9232 714704.3813 377772.1065 583555.1734 693195.3485 589779.8252 743481.9359 417066.7619 652001.6844 583302.8536 568961.1622 684772.5139 1093993.398 382193.884 589738.2481 848288.6055 1342736.689 380810.7419 735545.7063 634895.3159 1164180.504 1079386.85 791931.8701 1199418.572 1090383.671 954656.5438 483410.2485 611879.0322 771963.544 1444701.38 671458.1944 688743.2669 610807.5175 1283841.216 1089252.248 937721.461 671594.3015 477079.956 1068859.31 643681.8419 902921.6682 468381.1902 859914.987 776919.6281 738027.1641 639234.4514 880235.9303 589814.9725 789336.9021 589017.774 669719.2821 672580.6836 1034645.986 909897.8125 751588.4732 542236.8805 971546.4328 583769.2345 827087.4759 940388.1977 1089162.364 1147948.119 833897.5239 581069.9514 999799.975 846710.4725 904038.4385 731831.7985 730036.9658 471952.6787 610581.5269 506167.6304 1396820.26 929653.7849 1011054.901 0 0 995040.9133 788176.7682 1013262.393 394168.7778 714457.3252 810530.7007 1266704.265 638758.4079 830052.2911 767894.9238 637707.4167 661546.1015 840896.3165 1125571.912 496626.9396 907217.2033 707629.6924 949477.2495 619788.3975 748019.2907 525039.1654 878242.5537 876081.3687 620987.1019 969113.7279 1101014.591 C08303 Galegine M+H Multiple NA 128.1174 250.6 3 128.1434_11.4 397457.7465 785880.1717 0 0 570651.2242 1123420.832 481721.7727 0 0 966245.1893 0 0 0 16630.64883 202368.2403 0 0 0 0 18468.23211 0 0 343493.0312 0 0 938733.0971 0 0 0 0 0 0 0 0 2362245.353 0 0 34340.9595 13811.08191 0 41134.60117 21326.08201 14388.58659 0 0 0 0 1180.204499 0 565478.4713 141779.772 125761.9012 134488.2835 183422.7817 135195.1511 121908.8897 1257871.934 162080.302 4043740.01 222928.348 141776.3176 119646.6542 144187.5264 221696.8352 244655.1356 178248.8734 169038.0039 196674.0667 150735.0119 119989.5088 158671.1878 153783.9992 133937.7299 115408.4711 174845.8045 160826.3353 179709.2437 180646.2644 173575.8609 127474.8785 155161.0309 159494.6433 187445.925 158890.1139 128986.6339 0 151358.5408 134085.4078 116160.2467 104048.0678 157231.5442 0 157668.5326 553543.3332 98940.6577 148365.0406 116829.1153 119847.6736 201518.9802 195888.5782 94096.37761 63949.43215 187422.9474 209864.4447 221847.9883 292509.2728 275388.1832 370723.6206 263216.5532 404687.1531 492265.7668 296088.1395 484568.1556 411132.5964 237893.6763 320669.9907 304348.2685 460202.2555 0 399514.7764 219009.2765 251448.9607 277923.8669 287524.9824 251952.266 399133.3789 290550.0392 0 468756.7049 332177.2229 253648.5269 269329.3621 269376.3837 238211.5075 318120.3747 255379.6187 200150.129 223369.2244 211635.5919 184942.993 268960.1554 217124.9291 227091.7683 303961.6464 165018.0225 80159.00082 100569.4232 123538.4627 1592974.054 671953.054 105142.9167 132403.367 129880.0793 84575.72039 124678.9379 105958.8037 1687076.513 162455.3872 156380.3967 0 143072.8278 110447.838 148715.3099 0 182329.2452 135463.4951 132676.3414 85114.49283 76099.99081 112312.0127 189317.8304 131859.0744 140072.042 0 135411.8812 107408.4107 79103.53677 109052.3291 79951.99296 93345.12511 900748.0707 66606.88664 149730.7524 111216.2512 685419.605 445819.3303 1756824.359 129701.7765 87070.85506 100350.8229 104194.5447 C06523 Coniine;()-Coniine;Cicutin M+H Unique InChIKey=NDNUANOUGZGEPO-UHFFFAOYNA-N 128.1434 11.4 3 128.5153_234.9 349995.9054 634752.1383 490355.6408 408363.4838 337651.209 188707.3054 495465.9711 215980.7998 475450.6728 500425.5398 280407.5337 420101.7297 232630.2248 286703.7738 245149.756 174988.2472 295149.3387 334184.4228 425540.3311 203328.5012 275563.4677 327736.9348 89888.45696 406039.3243 394426.5509 131354.4495 117246.3292 213054.5667 348437.7118 350746.3089 346036.9557 210218.061 347571.5624 303385.2965 305998.821 423376.4165 173755.4068 191978.1016 493719.0824 204310.3966 231961.7676 367838.5352 365065.4953 414524.2817 199321.1619 215055.8047 350776.9475 405200.166 294620.9438 368697.3431 136859.0618 351600.1234 414671.9936 219977.8594 197424.2001 509658.0388 321380.7747 279680.862 303660.8774 497675.1759 463242.1445 291884.5633 371211.8693 247527.662 466540.8635 616266.6772 301044.5923 253341.7733 609957.6282 209269.7968 316337.4326 474036.8104 202591.8178 281214.6061 305046.5299 201503.2146 297524.169 353075.8433 328174.802 234032.7058 147543.3085 160453.2596 413392.4302 226658.8695 301521.7764 472067.0188 132053.0127 265632.5109 347489.9317 393274.4881 245968.803 175956.9789 189073.9117 256217.0022 172158.559 98506.36596 528757.5263 147725.5231 519027.3274 369288.1346 318069.2277 318179.6993 444931.4761 260572.0716 249006.2686 287689.5293 446844.9867 445376.4682 308671.1532 448652.9059 232437.7424 451936.4422 354078.5425 417600.6173 269858.3434 300989.1601 217549.8047 134178.3294 275093.5452 251413.5741 286113.6449 201027.8628 239756.8207 313975.1224 462297.2614 292596.4218 217627.889 335583.1959 416541.1544 191219.4018 143764.9598 234881.8718 622842.7092 291906.5287 286889.1646 296150.5914 238322.0204 403373.291 229129.3611 212383.814 248881.1562 391260.8975 202917.8594 159263.819 200688.9057 623140.7127 276893.7878 372400.0465 293431.7752 211663.747 431860.7661 356962.025 177567.8975 302058.2579 260914.3768 174103.3486 351498.288 558168.8202 215976.3008 237881.7781 325863.5826 291160.3456 576459.5345 780984.7894 439527.8722 208583.155 201238.8201 184972.7305 201967.2038 188737.7075 505304.4586 312576.6819 135899.1264 323478.3752 218325.0718 219623.3753 193353.4395 337014.4869 324627.4959 179512.0872 274820.0083 246636.1318 512169.9646 217102.0472 275528.7988 222408.6952 130899.4376 171461.368 255001.0288 476056.7088 290539.2086 C11169;C14001;C19011 Sulfathiazole;Sulbactam sodium;Phosfolan M+2H;M+2H;M+2H Multiple InChIKey=JNMRHUJNCSQMMB-UHFFFAOYSA-N;NA;NA 128.5153 234.9 4;4;4 128.5197_114.4 0 138853.8812 0 0 6875527.958 7348577.323 546123.1802 2418947.634 2845080.261 7479910.841 5493788.874 4564295.11 4637782.691 3695967.235 948692.7413 4573548.338 1954325.951 437208.9915 2324514.68 1475285.633 3676045.321 10621752.56 1457582.853 1186900.91 7936327.084 7659717.06 1794511.898 1979289.986 2741561.648 1912162.666 1656102.737 1899789.582 5562278.619 2656445.888 4399381.257 5236183.369 4222800.41 3675355.361 1074884.088 1723670.439 1504159.806 5074137.061 4595896.32 2927583.795 5703626.945 7212451.536 0 0 326503.2028 0 0 0 818663.9541 1005145.189 2941892.15 1611156.723 1963243.009 2080922.471 1812086.854 2462081.478 0 1642615.102 2890523.846 1695070.446 2037587.441 1296146.443 1793767.925 3476020.712 2536126.869 3025510.998 2192827.704 3763121.947 878743.5778 767054.0863 2719825.945 6819703.415 2096275.153 846378.0816 1854912.099 3108139.43 2061689.761 1276391.453 4163272.099 8636132.029 2860145.844 8332829.304 4772098.278 3676595.161 2623651.567 11377225.09 2463672.472 4566186.917 7058687.473 6025008.243 0 0 0 0 0 0 306519.5633 265711.8616 5179813.766 957211.2223 4351290.22 1926149.133 2316876.098 2428555.771 2566681.695 1543184.975 3167359.87 1017653.603 5233648.833 2227792.657 825353.4559 1372556.528 1430673.362 2434841.962 3250445.646 2546845.186 210350.5897 169622.6488 2962158.241 2091317.087 8797051.322 8765703.597 2513446.915 3363781.57 12202678.99 7263103.915 5892140.057 3066639.676 5840793.18 1771647.278 8074801.748 2143745.243 1888368.527 2606396.674 3574471.088 3890911.278 3521832.086 2700157.565 0 0 0 0 0 0 530424.5652 603997.9897 3496123.6 706986.4647 916875.5142 808137.4083 2779290.942 5521432.969 2100973.138 2711708.749 1528945.204 3365641.752 5488304.918 7848516.516 7265853.035 4492031.419 2789065.914 4884579.424 1891436.933 634458.4536 459341.5921 4719027.88 4103641.677 1872300.022 663515.8103 4030075.669 7347690.502 11428665.87 4966078.593 2262601.172 10453408.18 3326985.99 5876947.384 3470241.847 1977370.766 1028141.153 1648616.936 1802207.41 2322603.049 0 0 0 0 - - - - - 128.5197 114.4 4 128.9508_286.1 19756673.91 32092761.88 4527314.224 9749662.856 37687325.48 31357371.28 68068900.69 34434991.45 34308230.57 46324148.93 52760377.88 76563670.97 50145717.18 78399258.73 67124743.69 52366936.48 80132061.32 84579354.9 90604866.72 95569335.96 72597332.18 0 94324065.95 87142569.85 92055406.6 24570144.92 67387106.2 60492673.49 77088283.95 49010012.59 77063520.57 89555060.74 64591844.62 71901639.27 64724815.18 71780196.34 61577896.48 79538643.5 95228916.81 27223873 63511503.25 67535354.03 65642945.18 53676624.41 49177580.61 32484626.33 19700562.85 12105465.77 19003417.78 28266026.38 22483473.18 32435769.94 84498839.84 0 0 79574305.01 80933851.75 67251777.78 71322968.97 0 88152013.12 112346765 122668369.8 0 46371268.08 82279989.57 93307289.83 36791018.5 34012995.37 107624366.8 38614957.64 99200541.86 63904748.52 0 62857358.1 63497511.74 79703156.63 38874639.6 30199607.47 0 81548259.9 86849135.23 61851181.71 65587135.11 58716209.58 50229264.7 35600310.99 65925411.85 65719877.52 0 64945211.67 62700995.76 54119201.49 60148897.85 18661190.55 19726657.61 16435183.69 16452622.26 20964024.05 0 47874530.28 60441998.11 111287716.3 48674179.54 34636912.64 77679253.55 120453858.7 112614620.8 69815698.55 55439363.22 65959727.81 71778207.23 65222553.48 70772640.24 61538550.85 60546333.87 43535239.41 49085141.42 57366738.53 61542952.95 38578266.3 0 50966848.02 85714331.29 60286470.95 92744929.83 70586752.66 82441780.77 51296195.81 61003149.88 48424736.14 60751538.22 82761849.52 50513539.32 51082697.34 69530409.28 41886315.92 61281562.42 41308030.58 67315224.57 54010806.88 27387313 30951613.35 14782077.4 22361408.63 21398099.65 18516099.14 16597719.56 50283905.29 44590531.33 77912574.21 82379756.43 68735690.83 84314015.73 104156620.6 70155204.46 74616152.13 57690645.15 66821487.9 63856019.24 68683880.1 52294040.93 60136165.92 81458277.37 69510563.9 72447692.22 51390098.72 71987657.25 54718035.33 0 43814699.49 63769604.33 55828973.85 42849733.69 72461653.84 55511187.29 77114946.59 73134349.8 93367983.34 58166289.28 69847575.44 49671699.14 84233027.08 64912318.92 57130092.75 64714428.37 62075869.24 23781623.13 19725335.16 48258836.3 44373090.29 C11149 Dichloroacetate M+H Unique NA 128.9508 286.1 3 128.9535_17.1 947113.7552 849736.3687 838535.94 1041265.782 1129136.022 1181752.232 1376642.026 1149336.638 1336391.589 1326596.577 1276498.445 1385665.715 1343536.342 1322976.88 1287055.947 1325717.364 1222150.308 1348769.034 1351288.058 1334969.768 1413966.798 1341059.907 1439083.848 1356831.488 1438859.865 1553487.596 1423185.763 1436338.317 1375935.059 1338651.613 1330427.323 1442407.95 1471003.682 1409305.421 1465706.318 1526384.981 1420845.295 1281603.372 1002815.099 978234.0316 956783.6837 949662.591 902871.2101 931676.4136 1014634.478 1001516.311 991436.1142 968898.343 892494.1567 627266.5231 740341.5015 883638.812 1098720.342 1118342.608 945197.8714 1012340.317 1219249.977 1104778.609 1262839.618 1369015.235 1410377.172 1381716.95 1262830.925 1009765.961 1053822.333 1205296.946 1372579.018 1374998.521 1400223.19 1270299.709 1356556.938 1317682.423 1535747.988 1581723.446 1428284.65 1254520.503 1223736.899 1217350.452 1332481.982 1126719.317 1141368.914 1262516.329 1067353.187 1270294.275 1280841.094 1334566.243 1268862.025 1403076.281 1405145.872 1356745.478 1444651.208 1415490.024 1455747.889 1354339.015 1259245.952 1286990.099 1291924.191 1282029.14 1196507.197 1130359.923 1268937.759 1567572.943 1256857.877 1306654.982 1424940.365 1348063.956 1402428.112 1231585.401 1271752.337 1326245.82 1071959.143 1092600.841 1122174.217 1177081.921 1229257.517 1355211.298 1345642.357 1258474.151 1330455.505 1293875.359 1561571.425 1695193.605 0 1378658.827 1234429.968 1041749.753 1295317.323 1159659.026 1098867.885 897561.5031 915021.2596 1025318.989 1075345.383 1021883.391 1009671.683 1165578.075 1306388.206 1387331.852 1125224.333 1269926.766 1550569.267 1462581.366 1250432.766 1259178.888 1133124.52 1272194.518 1289320.828 1293878.089 1335845.407 1677656.672 1325647.273 1405668.857 1456948.385 1485451.169 1425901.904 1357703.761 1474222.571 1385711.549 1364056.219 1394133.831 1401863.875 1383142.724 1374508.3 1283719.314 1324470.044 1410824.295 1435476.511 1453032.663 1435153.629 1284784.914 883382.8013 900465.3036 952856.2396 973510.0122 970874.0322 934893.3725 988689.6901 988807.3241 1344060.886 1037562.28 1062632.553 1026990.564 1046011.47 1067249.632 1062471.335 1147106.661 1201500.488 1116955.222 1124263.428 1124400.186 1173069.53 C12603 Sodium bicarbonate;Sodium hydrogencarbonate M+2Na-H Unique NA 128.9535 17.1 4 128.9629_110.4 0 0 0 0 1097707.123 608732.398 298890.534 525857.8963 161673.777 360414.8229 0 983628.8439 0 0 0 0 0 8806832.521 0 0 0 0 0 0 0 1234276.11 350053.7378 0 1369173.194 0 0 181842.9614 139433.2078 0 2451259.048 944744.6056 0 318741.1506 110542.4763 445699.3129 370814.13 0 0 0 0 0 0 0 0 0 0 1060568.828 332877.566 279767.9075 583005.2241 0 0 0 880049.4862 872602.1422 329953.7411 316119.4979 1933541.497 0 0 213624.0905 348139.0385 108313.1832 1752571.752 851326.7316 156639.4376 195402.6848 97376.1588 172323.7578 131379.7573 1353300.044 0 52287.30164 1267198.771 5589816.794 0 0 0 0 259462.6707 4972877.395 0 816803.3631 72871.42776 0 87725.73134 216180.1805 3199758.159 0 0 0 380029.8244 448099.2871 0 0 288568.043 255566.2116 0 262850.8034 0 477959.1635 336327.1543 199956.5405 0 0 0 0 0 0 0 803781.2281 221585.9185 249806.2837 2827572.309 2147810.389 266597.4824 258237.5386 0 252055.5571 0 0 209087.0843 0 1092400.432 0 0 0 0 262219.5962 0 236502.3566 247751.1782 266578.6211 286639.5407 3636154.255 0 0 7505239.113 0 0 0 0 0 129231.425 116768.0662 0 115242.6435 125053.7334 0 437724.4146 0 0 0 3466717.655 0 0 0 0 0 0 1113833.022 952081.139 111494.0812 117206.0836 0 0 0 214539.272 0 0 0 0 144430.7955 0 0 0 0 722038.9548 106318.1431 0 0 0 523568.1872 0 0 0 - - - - - 128.9629 110.4 4 128.9711_289.8 409034.5439 418276.0235 656174.5306 37393.13036 313045.912 543235.893 733553.9655 914813.3857 1026278.409 1062551.737 824030.976 1512488.096 886200.4711 1330019.45 1301546.062 1393523.034 1711743.395 1534949.494 1380973.024 1309659.42 1363619.332 1307658.859 1593697.051 1824020.83 1335179.851 832457.2937 1527405.238 1067009.467 1577949.397 1298295.037 1756457.245 1273732.042 1434517.108 1082719.776 973160.0054 1016978.736 1531260.188 1491361.474 1096723.469 1233266.748 1272836.693 1786808.164 1277243.104 1480925.203 942443.4324 709034.0432 200616.8079 254298.8138 138704.1415 411537.6209 351933.5705 501158.39 771312.9278 1047194.659 1257161.438 1777965.633 1740932.543 1514251.898 1226589.84 1211379.506 1367811.648 1947507.301 2138709.264 1730230.432 1044854.059 1195135.727 1238823.634 1438841.595 973447.9756 1853715.782 915525.5207 1490082.098 1085209.301 1011110.901 1037733.225 981975.3407 1365009.78 1148633.063 1356071.344 1295649.898 1466509.574 1509518.128 1036949.068 909984.8701 1216038.998 1154953.461 881146.0824 981416.0524 846178.8657 1168977.046 758017.198 1038387.141 840061.6294 944169.6259 247063.4631 452363.2887 0 243240.0805 530511.9567 800066.0399 659143.1727 791599.9218 1152725.43 1112812.958 859286.5904 1283719.707 2388416.378 1941134.771 1429092.915 1125848.873 951325.5154 1084732.995 1208598.762 1240074.612 1264796.05 1406252.781 1092916.45 867326.0106 1382536.639 826640.763 1032039.25 1165230.922 1310747.182 1164114.036 1008040.936 1463175.161 1219780.409 1546394.025 1223861.076 1047581.769 963246.0181 1014341.612 1040989.09 922767.2372 1438232.016 828390.8141 1076136.606 1420204.032 798424.138 1367329.875 877186.7622 902356.0369 332561.5104 365801.6669 292556.6196 642597.9745 382034.0394 718920.4994 702005.2661 884878.577 997421.5666 1075629.973 1064694.29 1699079.315 1849634.508 980268.447 1371393.486 1071457.346 1238719.749 1032151.952 1053219.06 1362522.352 1609920.041 2081501.765 2448468.693 911307.7434 458954.8231 1051180.324 1159518.294 1283025.817 1090363.739 1093480.555 1112442.623 752049.4547 785759.4598 1010596.418 779169.5036 893227.3733 1200914.051 865649.2668 996069.6639 959565.2541 1432769.16 991166.1696 1586835.961 1093045.274 829461.1952 782961.0061 619824.1586 631163.7424 534858.2632 C06614;C06615;C20609 trans-3-Chloroacrylic acid;cis-3-Chloroacrylic acid;2-Chloroacrylate;2-Chloroacrylic acid M+Na;M+Na;M+Na Multiple NA;NA;NA 128.9711 289.8 4;4;4 128.9824_150.1 464509.677 1331480.327 708530.4784 936957.0473 589502.8783 1084803.911 0 1259993.666 1328933.775 1296741.098 938747.7884 1363670.573 810069.2361 0 989668.6609 1412855.732 1277527.813 620682.2827 337493.6873 1141693.589 840391.392 1183350.034 1288477.125 1039752.617 1262574.694 1151403.106 1185125.747 1209771.366 1160937.371 2641674.658 962075.1587 1103047.128 1676819.773 1117372.394 753899.0147 1252432.686 1198365.033 628437.5201 930745.4761 1038490.501 721313.4044 1009301.398 1038375.582 1276232.548 1069704.16 1108826.428 1128468.006 1443946.296 1688820.368 1656224.367 897912.7043 1381848.541 1089454.056 1423742.515 875719.9911 1235424.548 1222383.184 0 1110038.282 1389838.094 1629548.722 1000769.536 1732341.255 929552.8247 962737.3328 1306834.959 919796.9406 1398965.807 1870818.962 1351276.472 809293.2855 1295331.974 1061459.572 759088.862 1174628.949 902489.7812 1234140.963 1000440.027 986427.5615 1268171.58 1177605.551 1396723.139 963566.615 1364927.979 997289.1551 749503.2412 1049129.708 871296.7521 1180722.37 813488.1714 680509.767 1230070.67 740817.011 713582.1018 827765.0456 1350966.793 433378.0647 446149.5908 444576.6135 1058097.65 959262.2415 678095.8467 1227787.293 1051361.572 1366483.247 1247720.631 1229776.619 1806223.768 946081.9552 1020427.766 1191028.378 1096783.178 1511448.007 1322413.949 1335791.329 1174288.146 1252293.393 1592456.575 544467.5101 1285136.839 830260.6554 843100.5071 1009226.433 1236970.538 1049376.49 1300424.33 999680.12 1226875.381 1859959.615 847619.9878 1510430.947 1404862.762 1950884.399 1033918.31 1178566.211 848709.1897 693716.2282 1460987.31 1275012.447 1485736.712 1018276.71 1058832.271 373155.6162 226240.9022 943334.6674 1143988.672 427646.0557 1752678.831 217739.4704 693524.043 1559772.564 1045339.923 1249914.55 1261701.939 1258103.199 1254776.145 845748.5748 1360533.878 1472651.021 1044509.376 1232458.471 975787.2929 1150524.636 974965.5961 1254434.103 1248031.771 1219047.6 482891.7804 980803.316 1184820.853 1590660.089 1219353.8 1156253.061 994876.5884 1102474.621 1354912.976 1040837.626 1083675.596 1131517.643 1058191.933 1035127.342 1514819.067 973928.4085 1089956.687 984587.4577 1014601.294 1008164.89 1256266.881 442470.227 798449.9015 1078738.336 - - - - - 128.9824 150.1 4 129.0146_114.6 0 0 0 0 3759277.499 3543434.365 0 1139552.004 7527638.932 4991982.775 3972376.743 3176185.323 5345498.41 3206442.934 1526900.681 4353440.602 2140125.253 1202243.576 2802797.999 815662.4746 5601322.56 5292624.057 1095480.739 1108419.821 3364533.344 3807274.256 5988974.391 4534160.933 1990372.735 2439115.472 2642416.88 2167768.067 6373678.809 6019115.704 4532762.239 14284405.97 3447658.331 2777696.327 1605820.283 2077987.654 1405123.205 5906861.597 5267853.838 4155131.926 4878005.499 4430087.713 0 0 0 1092913.808 732502.8497 805534.3081 1698266.016 1619370.889 2877759.41 1779176.797 2350432.12 2173801.763 2438463.28 3489289.757 1459641.109 1848996.795 3720308.818 2095923.247 2220297.089 1914644.352 1946248.9 2043365.145 14024097.69 3596563.916 1572541.181 2638787.825 1405812.243 1271887.759 2342716.181 8881120.854 3026353.9 1828873.044 1944787.814 3624582.801 2375075.574 2046656.249 3430794.2 4701918.472 2822497.568 11934805.11 4212579.416 3333672.685 1967215.923 4451818.038 1867035.789 3007981.11 3675474.269 3745057.682 926687.9056 0 850227.7265 749022.553 805118.9378 814389.6754 994968.7038 1010728.617 2784640.053 3451629.508 4903619.112 1798774.703 2386095.75 2072076.208 1942518.777 7328504.222 5137058.019 2005672.434 4190893.409 2379147.801 1854867.472 2426724.245 2018812.855 2355253.766 2188546.601 2257259.765 1028977.856 990791.4695 2229186.581 1996238.988 6855460.946 9776176.528 2160926.873 6169326.402 10872217.71 9470422.55 5024895.239 4713537.939 9721742.317 2886707.922 7915935.656 2411703.642 2236246.618 2757482.713 2723616.701 2521513.006 2600338.947 2339604.877 862402.7716 859191.7887 842053.643 0 40601.97973 0 70873.23707 126537.7476 3793661.337 453162.891 1784172.604 715570.4181 4910126.741 4962217.694 2870736.8 3157864.853 2747723.416 5271306.041 3895977.864 7129885.67 4307655.638 3706152.617 1615944.437 5564511.096 2559269.498 149047.7449 73986.91906 5505703.612 5084028.663 2870152.435 811277.3282 4827896.831 5047393.837 6866715.589 5889629.682 2817702.662 5882857.985 2655833.183 4742283.757 3095940.758 2962632.403 10603708.58 5182239.993 3225140.01 2695272.667 0 0 0 0 C00258;C11261 D-Glycerate;Glycerate;(R)-Glycerate;Glyceric acid;Amitrole;3-Amino-124-triazole;Aminotriazole;2-Amino-134-triazole M+Na;M+2Na-H Multiple InChIKey=RBNPOMFGQQGHHO-UWTATZPHSA-N;NA 129.0146 114.6 4;4 129.019_115.8 6551857.818 15117633.16 22066222.4 15007063.36 10102837.72 9882252.926 14033760.26 0 5690599.377 0 6729862.931 10892487.97 9225290.135 26438993.08 6806549.092 29684096.82 12044376.35 16745562.41 11404606.73 33411521.24 25723956.37 6124470.866 8266631.628 26122427.11 9888097.106 10960322.67 17313789.84 0 6043405.707 22620590.81 8510072.124 8832145.727 9509897.584 9895275.51 22834219.69 13678992.2 24765333.77 11498262.17 20681272.84 8795171.722 21746841.71 17710175.99 8428030.764 57425464.69 9622339.171 10411059.16 23274463.76 22117530.16 17500985.25 8522361.894 11597617.24 10979221.92 10605223.25 16034702.25 2999432.538 16086389.73 14153067.71 9592992.176 17981609.87 11167560.22 6527713.78 13405307.83 14543294.81 9286391.052 10162936.5 18404720.24 15062993.72 10395457.07 11530095.21 11551791.19 22506982.8 3685013.471 14375048.29 13617362.53 19221109.71 19689190.08 21111182.11 18448093.06 28735123.34 27336294.9 23586104.57 11417958.1 20376858.45 25217073.76 31418874.87 24531540.06 16696573.8 12731456.79 19490030.92 9505631.149 25288907.92 27369440.53 19228492.36 9824317.091 11267412.07 7788023.56 7395804.136 1677605.131 3258934.058 3904563.772 5159768.967 5317202.998 13587166.74 10655635.09 17695650.97 10420208.31 6752638.435 7305397.143 20567834.67 11782254.03 17598537.35 14397247.94 41805985.64 23021187.65 12531176.13 16674307.25 9868125.937 18646503.15 9415342.493 13662486.84 4760609.346 4765250.562 21255235.87 6560781.118 36251659.99 37118999.42 17219510.9 17356437.33 52296685.86 45648864.62 38950781.17 23392435.14 31378060.65 16037703.67 35159940.4 16515332.1 10692008.53 18210760.75 23613512.2 21999273.64 23291902.77 21486885.95 3262002.287 2330197.356 1823360.168 552889.043 3004577.962 661254.3138 2459733.447 2859053.628 22984421.56 4539677.37 5980038.616 5273760.47 13449604.85 30059823.42 18057851.8 18220582.81 14264403.34 24617567.39 32802650.63 38478322.03 35963634.44 27522438.01 19425766.94 27049804.01 14901511.62 2709418.198 1838348.23 30670227.5 30134877.66 21118321.62 5865203.52 27197216.15 34938579.92 43681015.4 28721707.32 16008374.32 42809267.64 21131443.38 27949625.75 21758325.71 14792936.64 10131007.99 20382995.78 18941378.41 18465270.4 2482194.233 2444924.625 999282.0942 141492.6607 C00026;C02928;C03716;C05406;C06030;C06316 2-Oxoglutarate;Oxoglutaric acid;2-Ketoglutaric acid;alpha-Ketoglutaric acid;2-Dehydro-D-xylonate;Oxaloacetate 4-methyl ester;5-Hydroxy-24-dioxopentanoate;Methyloxaloacetate;Dehydro-D-arabinono-14-lactone;(5R)-34-Dihydroxy-5-(hydroxymethyl)furan-2(5H)-one M+H-H2O;M+H-2H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O Multiple InChIKey=KPGXRSRHYNQIFN-UHFFFAOYSA-N;NA;NA;NA;NA;NA 129.019 115.8 4;4;4;4;4;4 129.0227_112.9 0 657586.8769 597971.2111 645095.8608 7281714.684 7370539.123 1575330.665 3612183.457 4425904.178 7264000.323 6496634.72 5515527.024 5871915.316 5162968.596 2955535.893 7939535.347 4961978.179 1855014.351 3834677.825 2722042.071 4853267.668 9044093.086 2526427.273 2213146.434 7244881.508 7584986.386 2929460.913 4187045.442 5841444.462 4631778.068 4626083.449 3766626.876 6436217.274 3626188.516 4926427.422 5402669.389 4663389.772 4766778.722 2101519.435 2857074.839 2835941.673 7017890.241 8674809.944 6055818.666 8527829.958 7858398.47 848581.0027 685327.7711 970644.5234 998332.2276 830569.3099 863730.7221 2279170.492 2623081.525 5129991.019 2993949.58 3501450.995 3956832.499 4011028.646 4336455.401 1853038.686 2683437.07 5427862.503 2282700.398 3642825.955 2560044.2 3212489.39 4076271.097 4282037.344 4384672.717 3368227.162 5190810.449 2354432.379 2168611.375 4151412.605 7853681.45 5052688.158 3258300.947 5155158.77 6854085.326 3971634.269 4205808.776 7857662.473 10193491.94 4729921.903 9003784.324 5968764.264 5186155.789 4388502.354 10112442.12 3919654.801 6300603.945 8263140.138 8098520.453 870507.8242 837081.3348 905452.4283 883702.5242 891364.3601 905205.2167 1682544.868 1698672.98 6272227.335 2625658.39 5600552.619 3456395.303 3572466.469 4264848.174 4640460.364 4100974.005 5852406.533 3364492.901 9539831.529 5362755.183 3270223.987 4100975.565 3571249.2 4206953.165 4923372.578 4141031.546 1639263.016 1457449.653 4503685.953 3902384.111 7348952.116 8165773.907 3834384.303 5677299.539 11414646.64 9628089.301 9140878.418 5507636.087 6794320.26 3704615.82 7632511.814 3705784.41 3655940.352 4231135.347 5111002.995 4684438.691 5118821.787 5077216.526 942312.4172 851992.3716 937994.7165 1072423.243 1078954.853 1067375.531 1524338.938 1504417.677 5672669.028 1798081.188 2163081.158 2034280.224 4571598.565 6704431.757 4380567.33 6091963.902 4006971.789 5937212.707 7419290.888 8471028.397 7535724.677 5612057.919 3895101.384 6199415.523 3730618.092 1474196.223 1452136.207 7812296.438 8210825.386 5007032.822 2224750.01 6367945.295 7785924.675 9231655.67 6154182.235 3849843.497 5683770.339 5316870.953 6482668.48 5148366.444 4059106.664 3521962.247 5605534.951 5184461.992 4503347.908 1242721.127 1112223.882 1158471.034 987749.6536 C15189;C18248 3-(4-Chlorophenyl)-2H-1-benzopyran-2-one;3-(p-Chlorophenyl)coumarin;Chloroethane;Ethyl chloride M+2H;2M+H Multiple NA;NA 129.0227 112.9 4;4 129.0523_89.7 1866597.378 802450.895 799603.2315 737966.4492 732620.7848 1041055.551 1113638.835 907339.8345 327556.1182 705729.8622 695652.0016 712443.9592 721147.8712 1965076.796 3448319.056 1918045.741 1328534.786 1339641.009 895511.2629 948041.7093 1090517.457 891574.8009 568528.3116 903475.3196 463926.9204 868466.3736 848386.9164 1809545.06 2581410.324 1314798.419 1530661.818 1053254.41 749104.809 575318.1928 996857.0509 576805.8176 981377.647 839407.4472 1028895.544 862112.4914 1021771.589 1680815.273 1746636.494 1494121.839 963059.6929 1037487.458 625422.3455 409143.0929 594924.4784 733727.0363 512236.8646 740019.5847 988591.8786 845954.3239 1402245.137 1651548.936 1818683.305 1450394.666 1226990.007 443362.1023 1148811.134 698319.7992 1604668.665 1212840.272 754200.3924 833026.6885 949068.6941 1091289.5 683855.3095 487940.7479 936699.649 1099303.332 919849.0869 966657.341 462111.067 892233.2333 2417326.08 1712251.391 2585128.345 2031468.535 1999486.684 1826328.095 1355004.78 876038.503 659010.1074 1269981.349 954544.5601 311594.0266 737494.5959 911004.4976 489685.6112 1123527.614 664557.2595 1495785.973 1747177.173 766038.9962 664635.8569 310934.6763 768163.4074 762799.6575 1024924.036 660832.0506 1303890.954 618331.6432 783074.2507 1044282.483 717590.9713 1116374.043 1350872.025 1771448.687 790896.8852 2781528.849 2465764.751 1940392.388 2245977.919 1184365.908 1566297.122 1359050.113 1143737.732 1208481.704 944651.0608 619626.9841 944890.2485 1129745.476 1004480.814 703055.9943 1024651.123 1594404.112 382610.6529 1577972.275 1506274.554 873220.0408 521856.0335 695705.5224 890202.8083 457001.1209 870611.1647 394043.7342 1108934.818 1125248.393 1508274.811 2295798.179 1332225.595 1019588.243 1584784.686 928469.1915 563892.5417 931279.1098 953839.2301 687717.2806 661283.7921 608135.1536 522698.6116 676841.7164 1032358.744 1280607.119 1490642.864 1202217.345 1082075.549 605979.7948 1189824.659 1239511.331 696988.8811 0 0 1304249.104 1279208.856 721517.9112 1559738.229 1824949.905 1176135.201 1371654.499 1910393.771 1054865.713 923500.1477 938855.9286 1300361.087 804762.6835 838665.2228 1592294.61 1451975.726 1282690.911 2334972.682 1708213.577 2145882.003 1455320.927 1042455.868 802178.5547 876515.8356 829006.704 1048412.61 C06178;C17368 1-Methylpyrrolinium;1-Methyl-delta(1)-pyrrolinium;8-Dehydroxythienamycin;8-Deshydroxythienamycin;Deshydroxythienamycin;NS-5 M+2Na-H;M+2H Multiple NA;NA 129.0523 89.7 4;4 129.0549_13.7 263851.5596 169872.7077 58952.58441 195179.1911 2878915.143 2856503.02 69152.92776 173228.8956 79512.00568 216017.1466 183653.2644 177144.548 132459.2691 253565.5595 216505.3303 147762.879 142325.5711 223607.6541 116883.3147 115410.5774 210405.7298 171587.4404 202415.6905 171146.1783 2687583.082 2441447.861 4344334.321 253722.2974 122432.4357 172041.8805 197547.6307 194873.103 231876.2276 145049.017 198338.3086 185684.2682 172071.8304 145993.8371 168941.8642 68224.67994 154320.3139 245959.0788 187454.9074 195407.2098 2422218.415 2470869.063 142859.4783 104628.6066 157450.0804 39271.73934 177082.3012 347660.6351 3099835.343 3671545.941 226357.2538 578628.5688 378322.1424 318366.578 269272.394 181454.6126 123107.3643 229021.564 308145.2806 1173088.351 290995.632 160606.6001 50723.12194 79344.6625 117330.3996 120753.5564 211183.4207 100116.8381 2891809.762 2479325.8 106588.4981 191336.313 66449.03871 208172.1206 109118.0665 151155.1195 124972.763 142183.2243 301139.6615 196290.0412 153539.4529 240182.4767 111761.8673 183657.7005 163074.1634 102724.3898 163580.4586 62399.63065 3512238.221 3206869.45 108603.9014 108997.872 72112.96343 362150.6213 295790.4994 258372.9532 1534292.464 1477945.103 291858.5257 266942.5217 278444.8342 278295.9417 272072.1091 289487.3132 296147.5909 7305846.798 334225.9651 294638.3052 332562.1486 263867.9851 274452.3012 300944.9371 315969.299 317221.4162 313398.867 246676.8507 1194617.048 1171282.479 344283.1014 298724.7053 302816.0128 306080.7893 295892.4062 282932.91 539792.1348 292598.1854 299434.2941 289867.7931 298249.2098 245854.2874 296570.0447 303584.2815 307094.219 323323.9212 303956.6172 304893.1992 1611795.092 1361693.249 278899.8648 270307.3255 269685.2346 209609.1485 171997.3367 93251.80399 3129790.835 3382007.467 176660.3547 0 294672.0172 198660.3668 208936.1456 242567.6072 190851.7285 144531.149 0 166888.4422 0 164638.4409 214035.3752 170465.1194 250637.1993 247162.3263 132933.5267 2815226.874 2943780.424 272806.6702 301541.8663 195498.6382 203801.4778 107438.9896 170006.0341 247318.8985 250789.9056 241858.844 272931.9924 210989.6261 224112.7003 173630.0696 130838.8091 142739.2666 265412.9806 2645031.549 3262774.799 109652.264 125715.0949 82226.6691 587604.5226 C01125;C06719;C06761;C11354;C20240;C20443;C20717 Dihydro-44-dimethyl-23-furandione;2-Dehydropantoyl lactone;2-Dehydropantolactone;Dihydrophloroglucinol;(4E)-2-Oxohexenoic acid;2-Oxohex-trans-4-enoate;2-Hydroxy-cis-hex-24-dienoate;(2Z4Z)-2-Hydroxyhexa-24-dienoate;(2Z4Z)-2-Hydroxyhexa-24-dienoic acid;5-Hydroxymethylfurfuryl alcohol;25-Bis(hydroxymethyl)furan;4-Hydroxy-25-dimethylfuran-3(2H)-one;Dimethylhydroxy furanone M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;NA;NA 129.0549 13.7 2;2;2;2;2;2;2 129.0658_56.9 66400121.52 62747455.71 65638978.33 55734458.52 32538237.66 21630608.91 23640171.27 8170181.222 18902931.25 43001059.65 9127175.172 7938388.47 7562522.176 13797859.54 9107097.705 6825868.368 6650410.571 8966777.028 9301988.818 3820293.885 16199355.69 14706352.18 7821005.306 5869752.579 22624556.66 30431622.25 5886877.09 8052322.585 14152803 6894698.796 4660432.81 6266615.49 10834027.89 8227229.14 5382655.465 9664809.64 18409540.69 10722436.11 9396457.57 36719692.74 13861152.96 11818195.64 8243061.623 12652374.5 21486998.92 30741020.58 55666371.61 51052300.43 50044736.08 49943527.37 52403791.56 52629509.89 14547951.57 13092653.35 9338563.942 4221767.758 8218690.523 5845051.242 9658246.527 14474153.62 10485663.68 14338807.4 35292294.46 10916076.18 11434396.92 10996911.05 13527389.94 8659653.561 14306391.83 9039034.309 11328180.17 10186803.66 15594826.6 13088895.62 13509627.57 8224599.168 6924228.49 7736264.142 5419489.546 11941263.51 10904309.49 26732504.39 12729390.1 8331903.722 14560356.68 93957505.63 13383830.31 10750711.85 17923599.86 4753804.085 7168323.739 52149115.81 26484479.35 20339918.22 54714157.53 57514381.54 45738325.99 46593140.54 62872845.16 48940916.13 13215126.03 15960459.35 17485978.74 8587100.104 9048001.804 10631999.26 9869691.516 12702681.79 7993716.417 10906390.35 19611515.19 7384549.752 7202918.233 9419810.574 27898086.21 9770166.836 7319353.761 7999402.522 83177434.27 10657846.81 12148135.73 27897202.69 4896796.121 9447972.516 19576380.33 11048043.63 6814486.743 52672316.88 12030531.96 11690489.3 10099268.63 9964719.158 17419902.64 16099634.62 10572272.63 6404846.679 8490972.214 3311004.868 14127660.4 11748676.68 18738851.97 21262828.39 61578880.26 55921487.94 50516624.54 46144973.91 57169697.13 55446097.74 13366785.59 14419625.54 8539938.633 5894103.834 8801798.147 8698801.022 8873354.526 9057472.357 9930135.612 5499673.992 11969702.18 11944675.13 25600120.1 17527780.99 16033441.39 6710810.328 7598168.509 19868685.06 10225387.82 14830187.67 12561637.93 13138575.88 11374483.52 8627322.31 5723727.653 47413650.48 6880582.199 23906495.72 5397475.165 8680807.219 10527932.52 9017219.833 12195221.22 7442543.998 9086837.741 27191021.14 8996879.367 21678423.69 19999281.81 58013361.7 57325928.44 46384170.41 90418987.03 C00906;C05715;C05717 56-Dihydrothymine;Dihydrothymine;56-Dihydro-5-methyluracil;gamma-Amino-gamma-cyanobutanoate;4-Amino-4-cyanobutanoic acid;alpha-Amino-gamma-cyanobutanoate;2-Amino-4-cyanobutanoic acid M+H;M+H;M+H Multiple InChIKey=NBAKTGXDIBVZOO-UHFFFAOYSA-N;NA;NA 129.0658 56.9 3;3;3 129.0699_13.2 331236.348 3336995.576 96973.37836 44857.24399 57415.72165 72933.98637 59666.84562 48048.04897 0 150992.809 101242.0068 154539.6366 85046.16758 0 93874.66837 148706.8243 129830.8649 86124.12114 0 118288.5539 119737.489 133115.4559 82254.05063 0 87773.11562 130845.0804 101101.2628 134080.6321 91599.34996 110804.5358 0 147792.1182 54784.77092 112099.8492 100729.2407 0 110802.7147 118960.6652 104591.5065 86668.36606 108211.0475 48050.13021 74349.88168 117188.4872 124863.5894 113860.8405 1744977.189 26093.80185 3355481.693 3265929.172 19612.43259 25376.74891 72966.85413 71883.01849 155403.8953 147299.3386 93746.86313 90061.20303 142730.2633 175188.5376 112356.4703 102772.3342 31553.19218 183073.7422 0 243717.7503 84443.42479 118798.3204 109297.7383 175648.7217 55637.86227 112596.2102 61426.57126 128691.0057 74788.84118 73931.45693 80961.82579 97963.51894 99251.59771 122572.4495 126253.1946 125373.4201 116576.2207 148666.0564 106021.1106 0 106854.1022 181772.0108 19324.08935 97167.66248 97461.46676 148016.9201 101399.6092 150178.0381 2845679.457 845388.8813 3074603.238 3798680.294 365497.5503 40717.00923 148871.0975 102110.7251 122209.118 69912.3028 97004.94566 77000.05506 97958.85357 0 147143.3773 153670.1156 85301.03449 125442.0874 97820.2122 174680.041 81541.82666 75405.90959 137833.2176 115480.1751 0 123824.9118 124814.7467 117641.3224 159313.4182 0 0 155007.7054 206036.9424 147570.8164 125390.7302 118248.1663 201258.1908 141777.818 154535.8181 162527.5029 281964.7419 146860.1067 171610.5855 56413.88403 96797.2139 464063.275 229972.1547 88473.66496 26657.11593 79574.3628 4165241.173 3087477.022 34071.48556 25764.33274 64257.4762 87439.08367 43652.07369 110917.6196 56483.23016 97005.65653 105695.7852 86095.24599 87308.70893 102323.6424 0 95855.42534 69504.89672 67344.42423 115716.3881 680638.6325 0 139451.5993 108862.2618 112096.5333 109368.4417 96697.32025 0 139448.6659 82639.98931 0 100589.4953 28343.47113 81059.52146 86976.9052 22562.16604 36050.57419 85137.31755 20058.97093 99847.82597 82240.39072 48893.13844 79006.7711 34570.65786 1735167.913 34555.82773 3227844.013 1284175.269 C00829;C13392 Naphthalene;Azulene M+H;M+H Multiple InChIKey=UFWIBTONFRDIAS-UHFFFAOYSA-N;NA 129.0699 13.2 3;3 129.0911_15.9 696753.921 241856.9511 188403.9948 174880.0828 336485.8785 252672.2933 88861.94262 224840.1873 190970.683 250903.58 233462.0453 189691.7089 1269927.727 259269.3519 325369.2927 257115.1984 259777.7368 230833.8848 197863.7411 168845.5979 297767.6351 229737.2884 635206.4285 1221598.242 280213.9353 227427.8518 4557092.256 188564.522 185098.182 683829.874 2027848.019 532927.2554 173891.5728 217663.6572 214509.9229 327791.7686 216893.0681 403951.3206 441862.5576 142265.0801 409636.1999 241331.0859 200760.2239 222400.5225 436176.8044 362049.0438 187125.3121 141830.4037 150238.711 205371.5138 195199.8996 252074.5372 256402.444 835750.4882 260757.7178 823832.6873 305389.7801 266076.7035 268263.2766 608077.9614 649142.8097 282722.0262 292908.441 565407.3921 328076.244 289129.2719 1174163.588 289748.3821 5068165.456 1172211.31 391226.3185 257377.6053 247782.6544 318655.5488 233520.2217 256504.9309 292232.6419 325845.8278 245294.485 253194.3531 624660.1723 257716.9012 261169.3409 225472.0688 264383.5755 242271.5407 311443.2086 222776.1331 241072.137 237147.7549 254519.422 277716.9241 427943.4329 482353.9171 230077.8351 164568.3282 166864.0903 156040.5731 140048.8827 132575.5304 271804.5262 291900.7438 105626.5335 127730.4874 2553057.571 177003.6675 980335.6945 201766.8191 212684.8133 2351601.183 242539.3116 159374.8997 138258.9687 195995.1286 229505.6727 509758.3922 225237.4779 154541.8912 179043.0944 199612.2633 203186.8764 229431.8618 2444865.652 166605.9598 500237.9912 230249.7988 216871.9766 175186.4755 2107399.868 248284.5264 187634.0399 581636.9589 181449.9712 227065.5008 2472754.134 166973.4097 0 131845.0433 177911.4612 314467.2192 191320.5728 214460.8878 116382.8657 156429.2837 127360.2295 189538.1087 174698.5772 153406.0239 270381.3753 346075.3922 123608.7212 177215.6498 318257.261 191679.8598 235835.2255 174032.5831 239402.5713 783163.2606 2767776.038 545037.218 146246.923 685904.8287 232101.2692 207666.4061 90768.98539 175976.8201 259209.0664 318063.33 434522.7263 225037.7901 243928.3754 1058210.772 214915.3065 208988.9889 340308.9669 220271.0279 298309.9084 181455.26 173088.009 198665.4081 3252198.308 153501.8698 231530.673 2367312.472 1271269.772 194906.3707 247800.278 126168.7901 140968.9084 162048.7197 200141.613 C08487;C09822;C10921;C10976;C11950;C13714;C13717 Ethyl tiglate;Ethyl 2-methylbut-2-enoate;(E)-2-Methyl-2-butenoic acid ethyl ester;Cyclohexane-1-carboxylate;Cyclohexanecarboxylic acid;Hexahydrobenzoic acid;Butyl acrylate;1-Oxa-2-oxo-3-methylcycloheptane;3-Isopropyl-3-butenoic acid;3-Isopropylbut-3-enoic acid;alpha-EMGBL;2-Ethyl-2-methyl-4-butyrolactone;beta-EMGBL;beta-Ethyl-beta-methyl-gamma-butyrolactone M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=OAPHLAAOJMTMLY-GQCTYLIASA-N;InChIKey=NZNMSOFKMUBTKW-UHFFFAOYSA-N;NA;NA;NA;NA;NA 129.0911 15.9 3;3;3;3;3;3;3 129.0911_254.9 1529681.148 1057583.289 864145.5638 904192.6067 1194765.879 486423.4234 699110.3643 729738.7143 983724.3704 407791.6447 747259.4304 614418.9918 692739.8077 795172.2403 607628.7839 1149705.404 838401.1903 775784.1293 628158.7998 755172.125 1005382.267 463573.1883 826446.7887 687164.3234 642227.6403 309819.7615 928200.9287 311375.6541 1020852.463 548580.1084 929865.2403 612790.5502 369402.1709 754343.0707 547739.9965 468544.2775 490503.6973 654154.8023 456906.7721 712205.592 491666.9085 488138.4384 856320.2516 606520.3216 471774.7304 658355.0922 660987.353 695332.6925 454512.3857 817781.4281 923900.5404 643494.4481 385553.3801 772155.7428 523451.9869 1064089.64 296756.2176 1304330.395 771410.9914 945372.6638 474819.8587 780663.3108 880087.6948 888608.1477 1103434.887 1328804.566 981622.7888 503566.0793 491013.3881 913349.1127 459563.7488 645962.9055 778339.7714 1016039.61 436247.407 399441.5607 996978.3403 715291.9367 594136.8202 584303.0097 753584.8603 744980.4277 594053.75 547306.4658 722588.4688 350975.5728 547735.7628 775294.9767 528396.178 644364.5627 621608.7929 905176.4024 177517.4755 796278.9871 662214.0384 455492.7041 528909.4546 817300.8682 362414.6285 736895.1642 731682.1881 943912.0361 864493.9856 1007015.951 387314.127 755594.4388 642412.3552 889820.7639 896034.784 806988.5325 879184.215 603891.0299 632728.1574 944119.7923 526781.4266 359614.7892 818162.326 1043986.814 569476.1356 765526.1586 585397.8884 697633.7075 575535.1501 442165.8193 689841.633 631513.6764 592166.6014 497558.814 521667.865 455123.3945 1081277.833 672012.7432 491374.8211 816622.0086 605815.2093 1101612.376 572901.6781 580615.844 404280.3416 642283.7249 706663.3921 687645.5851 429972.3163 494517.1335 663970.7121 751071.0045 428042.1295 638450.4679 809514.9578 407616.6445 837340.8523 672231.7086 671735.2451 737654.964 811754.8062 695157.6854 651013.655 581893.5194 778956.2974 541497.3454 931558.9928 813428.1543 570733.7283 478989.9267 525673.4568 839340.8912 783863.3075 604054.8537 550083.0616 714501.5891 511267.1488 772012.0137 347871.6908 262254.3379 467861.6079 1048610.023 960189.8675 774065.245 1031181.493 778314.8842 313007.0958 897469.6787 1164305.531 789258.359 602637.273 388862.7345 841566.1116 479208.9026 681170.2686 753744.8152 898151.8728 C08487;C09822;C10921;C10976;C11950;C13714;C13717 Ethyl tiglate;Ethyl 2-methylbut-2-enoate;(E)-2-Methyl-2-butenoic acid ethyl ester;Cyclohexane-1-carboxylate;Cyclohexanecarboxylic acid;Hexahydrobenzoic acid;Butyl acrylate;1-Oxa-2-oxo-3-methylcycloheptane;3-Isopropyl-3-butenoic acid;3-Isopropylbut-3-enoic acid;alpha-EMGBL;2-Ethyl-2-methyl-4-butyrolactone;beta-EMGBL;beta-Ethyl-beta-methyl-gamma-butyrolactone M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=OAPHLAAOJMTMLY-GQCTYLIASA-N;InChIKey=NZNMSOFKMUBTKW-UHFFFAOYSA-N;NA;NA;NA;NA;NA 129.0911 254.9 3;3;3;3;3;3;3 129.1022_248.6 1715312.568 2508414.665 2615029.402 3920140.318 3623830.476 3967496.552 1379351.713 2136396.845 1706776.563 2785010.496 4421209.606 4557894.051 4630833.973 2847788.043 2617982.117 2012638.961 3823377.058 3284559.564 0 1738078.812 3366677.379 3710161.374 4972792.774 2084893.688 3826684.35 4440665.24 3403565.865 0 3348371.354 4301460.058 0 2782784.441 4324121.255 5101621.802 0 4655146.421 0 2522458.769 3821645.456 3617598.665 4052398.455 4683782.895 4280634.402 3817553.268 4281352.032 3332057.149 3668253.529 4003968.54 2885863.55 3601022.33 3962217.747 3675210.139 3258807.878 588294.2772 225633.1739 3448080.548 2043196.307 930575.8941 915826.9758 1860179.824 941080.1514 3264574.821 3282573.206 1494082.42 3063215.607 2783601.209 2865383.722 4053045.991 1572032.124 2606244.956 1557538.567 1632712.365 1022888.576 3232440.863 3298980.44 4305094.64 4890884.443 4037993.98 5799374.849 2324079.33 4294225.921 1265100.862 2917302.233 4350606.61 2819354.551 2746690.047 4825797.937 1632152.206 2525116.018 2824096.638 3262040.98 2154228.455 6008052.609 4474494.114 4841407.72 5211473.285 2481533.067 2473716.457 4771011.264 3017446.1 3371202.209 3066660.744 1783448.778 1512662.675 4537715.843 1751316.456 605695.5326 1401823.449 3512734.795 4028509.795 3119640.622 3026372.096 4121440.942 4330321.459 3065320.436 1072721.257 2570907.83 4136347.42 1770297.645 3924274.322 2637201.634 3840194.39 2458739.512 1801493.477 2118592.14 1896656.555 5368273.015 4359365.031 2487798.903 4944669.846 2118656.279 1774946.158 2767561.193 4294540.965 1874380.679 2524690.185 1693383.188 647001.4925 0 6327830.597 4682167.772 3438283.228 2954792.989 2756883.447 2814673.336 3827986.331 3119999.422 3038623.33 5030799.463 2018311.021 5177961.016 637427.2234 675178.1545 2252933.925 5739210.714 4675287.336 6290684.121 3572005.488 507806.6273 969998.3557 3960079.183 3160401.402 2412370.274 2303257.344 1745732.853 1614954.603 7008750.474 4665381.046 3244329.195 2077473.969 3229639.392 1931398.553 1691378.431 2515845.014 1366216.495 2849141.529 3450272.157 2195932.33 3356914.382 2277594.842 1513159.976 3121265.232 1555628.188 2578743.739 2823822.871 3133986.037 3462333.812 2920513.745 2307212.602 3334152.356 3589940.668 C02837;C05328;C19809 L-Lysine 16-lactam;L-2-Aminohexano-6-lactam;L-alpha-Aminocaprolactam;(S)-2-Aminohexano-6-lactam;D-2-Aminohexano-6-lactam;(R)-2-Aminohexano-6-lactam;(S)-Piperidine-2-carboxamide M+H;M+H;M+H Multiple NA;NA;NA 129.1022 248.6 3;3;3 129.1103_256 792754.0072 1247945.647 691397.7904 858166.9249 657173.2487 302757.7988 430805.4982 840780.4302 894848.4152 1074821.591 654064.3436 733572.6648 717819.3676 833636.5747 940527.4711 682311.4258 1045391.108 911427.0831 1232690.865 848972.3283 623575.1575 564190.3065 589447.2419 751007.7425 914620.3336 819661.6839 861136.6937 1413108.035 1109430.478 819690.2939 550493.6882 485546.0873 583236.1794 864945.5984 678731.9407 889930.1994 585469.1066 437787.9503 493541.2244 900716.6979 1139330.325 494465.1105 1013298.279 722212.8873 799874.111 803094.8919 502869.4242 369700.0004 568489.8991 585198.6682 1060178.343 825282.4445 757234.523 678740.7308 971050.3063 936094.8151 881476.6987 842134.3232 864187.3271 825113.7804 790246.8218 1037830.015 484949.7809 1392228.367 1237531.805 493879.2894 523040.4226 367008.2788 302742.3771 636309.0866 745271.9671 479427.1597 960165.6502 732279.655 662035.5448 736639.0749 838510.305 871887.7197 779841.0169 827786.2353 739604.2689 574769.5994 1075098.015 614974.6825 1022089.963 623369.1185 556402.0048 651843.3166 756446.4542 559003.3753 669268.7181 755224.7697 621148.0502 1164459.985 495651.2327 1047683.299 674486.9684 667938.4822 877830.7964 804473.0726 735483.2162 398069.4312 417350.3269 620014.7616 839165.4581 834945.353 637523.2661 981725.045 616005.1516 946871.6705 1083464.081 671485.1542 843293.7314 1191715.237 833140.0837 655309.5333 995239.4337 572840.8116 662536.2791 509423.2172 204325.9064 673371.6739 556354.172 696153.8925 713432.6286 556421.8176 1169002.176 1085502.142 901267.5527 591576.7632 659561.7607 653376.5309 581535.3543 639640.6878 661199.6164 1077084.228 692925.4195 287540.6196 605087.3728 504785.901 943382.0627 1021017.334 963637.0177 1263240.483 1299686.364 824635.8208 808301.4788 1130969.423 415891.2751 378843.8324 958676.9873 434794.3517 729495.3902 503544.8467 927135.4449 1141119.695 1188376.53 867903.7483 1331653.317 682804.0541 679289.3944 740654.1346 715380.2019 657215.2414 937708.9839 589846.7909 595171.9029 855040.7967 449972.8488 694319.2339 1106766.082 804112.9334 784216.8069 507129.7652 898646.3098 441558.058 461987.5525 637462.6316 726068.9827 642825.0151 655934.3014 434608.8511 924269.395 1011979.945 921142.8731 640957.5845 963518.8551 575211.0868 617921.227 844628.7676 603300.5172 - - - - - 129.1103 256 4 129.1104_11.9 285367.1131 239323.4736 198044.9805 203603.2037 219360.0714 179390.3855 200889.6823 189145.9214 177488.615 245641.575 217955.8183 205235.0052 203517.4407 305690.8581 282885.5206 275246.6236 257303.7228 229501.7711 204586.7111 195220.5667 187650.8333 209043.8486 117036.1078 183110.2383 171324.2875 214565.1846 468201.0488 293127.5076 229090.7083 235757.6252 227411.6449 178000.1957 198153.798 211047.2897 206743.6955 175997.9074 207321.6732 197370.8652 185112.7571 189972.1967 214904.7782 192001.4588 229661.7697 246929.6331 183827.4656 147389.5073 179663.1209 154851.3453 127434.8658 199057.1138 170878.5244 198660.7277 196577.8653 139426.6908 246072.9148 135601.9927 233095.2447 229840.6575 221013.1136 231338.1163 240645.2385 228935.9428 222933.2619 518457.1777 247940.7621 154328.7912 299976.5367 237935.6823 226908.4399 204194.5352 202045.3026 195599.7458 191141.6251 193765.5423 193477.1224 192440.8908 300793.4714 156414.4063 223897.9239 242036.2602 230527.6045 280427.2982 212988.1293 180883.2985 199208.2054 177461.1036 187395.2255 191088.7124 186463.9015 203923.8548 177127.4174 200999.8953 151625.0462 236506.7347 219842.6122 169468.8456 172382.1003 163415.9789 119572.2788 144030.2696 156793.8814 186012.2463 149995.1032 162760.7163 179163.4371 182943.4903 215362.4069 258653.7652 248266.7668 355637.2031 359224.5657 272406.2747 241478.5665 260193.5751 310409.2179 265376.7823 253532.8824 231154.4641 215134.5516 188896.8883 200966.6423 188367.4178 158068.0984 195384.9028 172987.6157 239633.9966 221016.7627 270757.8262 235674.9755 262985.5884 205976.5994 227691.7501 203248.0539 220084.7575 240306.4127 124907.0083 0 208075.6124 186279.2686 184335.2086 286579.616 244028.1441 210002.519 138633.2158 229041.1565 209176.375 266909.3287 211044.951 216684.6533 165854.7781 173164.97 151066.2511 196555.8569 161575.7677 193063.4335 239952.312 323714.0406 312280.8889 281034.4968 239709.0228 163960.2896 138987.0154 194596.2993 207496.384 252586.6501 229748.5623 240743.5057 178945.1754 240400.3096 282703.259 317558.9684 220751.1815 227838.5264 243311.1422 197340.1406 96666.21512 155062.5277 142993.657 201806.8723 182709.3916 221165.205 198674.92 279549.4251 264293.8981 205105.2401 286745.0265 174767.5115 204182.1808 190246.4616 212758.6282 193741.7641 - - - - - 129.1104 11.9 4 129.1135_93 1782616.572 1345259.917 1498087.577 1519058.061 605430.5827 575895.7495 0 0 0 196835.7162 116184.7371 0 248371.4856 304198.0646 0 0 0 356292.8523 183865.8343 0 25280.22389 533753.7076 371017.5047 81188.63055 545211.2179 619208.872 173274.2986 14134.19308 0 2354605.14 0 0 0 0 281911.3485 0 126124.7359 164100.1488 0 53202.97088 269679.9711 2626237.856 0 606402.2341 239765.1947 369068.8562 1461027.482 1596562.378 1150552.556 898194.2943 1358350.683 1344550.586 109467.2674 204377.5936 0 0 0 0 148255.4554 1295893.521 1742507.829 186820.1014 852972.738 1483285.33 220738.2645 40728.0632 0 1233836.267 0 1239224.503 323079.189 135922.8975 120179.1449 62402.21434 215001.6509 187775.2359 340805.7894 96971.40762 234676.2613 484971.2283 0 0 306082.0037 157646.765 186735.1844 0 63530.44888 288062.9115 160497.2901 264095.2762 165119.459 0 396383.588 296013.1728 618843.5683 798217.981 682237.3577 423969.9583 655563.557 540179.6392 120402.745 124557.7257 272456.1986 0 570417.5023 132296.2463 234976.2496 197225.407 226136.7114 4625021.894 167723.1256 1323915.92 264854.2586 417957.4466 0 0 221710.4883 1596359.677 0 557806.3859 127428.8836 146048.8486 126389.7896 326601.2483 0 191648.6276 189481.8278 0 161553.7991 0 191531.7578 1911721.139 0 1291797.849 331668.3362 171283.2916 726442.7826 140201.1755 217828.4944 153168.1341 285497.8143 201747.9168 349598.2465 271290.6411 240848.6921 315284.2156 500462.9326 500196.3663 180707.992 174390.3492 226589.8889 485908.0275 553171.5562 0 217807.9507 187877.9202 650330.6991 0 0 0 320977.2339 251914.7568 249793.7697 248515.6623 0 887686.8311 150173.3241 171370.4757 162405.34 251306.3785 0 0 0 246664.9824 0 1412002.98 195158.4723 0 299149.1517 494343.6647 247983.3847 1680425.416 258901.4874 415240.1671 722765.4432 236945.7868 271725.7422 414191.0031 487233.8048 370929.0233 1093726.018 - - - - - 129.1135 93 4 129.1189_78.6 650274.4622 0 2596858.936 0 607889.5077 802961.8836 362947.2418 629627.076 3315358.942 789493.8516 805661.2712 852868.1647 730180.1051 651417.166 481674.8746 903478.0055 3347787.856 292377.1855 571304.275 553583.3976 568395.3163 911804.3221 749840.8044 1075825.352 602062.8153 627075.3171 550275.5573 790128.2425 884748.2452 0 435649.5278 556091.1517 700206.5526 1017408.218 661005.425 0 1055720.992 904513.73 555200.9913 576733.6342 797347.6011 912332.8952 803699.5114 829508.2281 651115.0689 653750.1916 947475.0047 145673.7639 3537442.874 0 0 0 0 1834282.281 528274.2211 708134.4782 1085524.452 736687.5515 211994.1983 835039.9772 0 613565.8596 858668.4133 1151967.214 550644.8126 446528.8525 322533.9358 1524757.786 1202752.064 734927.5712 1126752.691 544753.9904 968956.8325 146067.8547 554658.3893 627234.5215 3329443.615 612399.9729 265625.2358 827801.1064 414017.8283 1346961.196 577893.4358 1670270.365 1600112.703 1335431.622 519623.6577 850731.9649 675328.7876 1011554.668 857194.5802 734111.2251 386551.212 337546.8879 3150842.204 0 0 0 0 0 350824.801 1371310.789 760381.1608 449489.3529 1003447.255 489900.4798 907763.7525 0 551769.7717 0 1210199.258 1474702.226 869947.2496 749673.0141 548455.8776 630858.9642 500610.4007 641186.0077 589629.0333 956405.5008 520949.0309 473801.8882 984757.2326 701284.27 591646.5025 818900.0096 2179594.004 498619.3674 1763782.443 1215168.502 556693.5959 1041118.981 1153733.54 515536.9404 1335332.381 762169.2229 482121.9305 707565.375 736283.3065 552052.9377 421570.8864 529006.4881 0 0 5814436.548 4481805.901 0 2609604.68 601854.7748 620620.6274 361330.9121 147185.3913 373606.3474 386893.5093 733383.7998 474149.765 1326543.794 999724.63 504591.7682 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2437293.073 1429410.641 1985260.328 1986585.491 1271851.579 1281627.605 4160519.511 3364202.11 3973363.885 3183123.94 8765931.062 8805065.511 7985568.722 18476371.69 8916242.613 15793335.79 7400506.868 13869990.71 6246126.211 8627436.388 8887673.219 10149010.18 5676693.184 1178534.668 1105708.465 8040443.692 9996130.498 16347315.33 4078117.489 8958003.362 17523613.44 11973991.44 8663197.235 8301915.486 12624389.84 8718839.316 22722599.24 12299631.2 7843088.444 8225006.736 13188375.75 3939551.583 4039861.425 1659162.407 1607513.095 1302215.255 7027618.986 - - - - - 130.0229 81.3 4 130.0349_150.8 1118455.305 392199.7931 421956.9021 0 300437.1599 588433.1365 487306.6695 337742.5616 0 263802.3123 0 0 339092.6704 291838.3879 283707.1798 587651.4945 0 787321.2201 269380.1566 318507.5375 253878.5387 0 669940.3904 580856.8942 476258.5159 0 310760.5183 328301.2743 520574.2984 864525.4167 0 105468.6554 292841.0213 0 0 291615.9752 0 646368.4378 290235.785 346788.2907 0 744307.4636 0 0 0 887028.4147 0 0 0 594854.8876 147985.0821 0 884557.1857 375688.5058 551355.7358 334282.4022 407516.958 344623.6251 348497.9585 313777.589 841083.9824 501142.8026 0 429164.0757 620311.0859 892981.6572 453653.3125 0 696348.075 208353.783 237367.5909 175353.8343 267718.1259 311506.1451 296395.7488 0 644925.8674 257403.9964 933794.1899 484715.5221 439768.9807 499119.9678 289290.0694 292312.8737 224887.5285 0 0 199334.5958 474076.2736 205970.341 246331.256 197106.8445 205128.5425 226105.5795 644615.6307 89841.07972 126365.4393 905015.2281 0 327159.282 328996.3393 261131.7405 209575.8591 180671.5849 0 419067.1177 250860.937 152909.6905 328448.9372 0 0 299311.9034 580094.3315 0 0 828021.4474 0 121550.8257 0 515641.898 205761.4821 338523.5629 208717.4158 0 0 0 559373.4162 0 0 0 496752.3538 470346.2653 0 0 0 480779.1287 0 422956.175 435949.7734 800682.2354 435807.6157 595979.0397 366632.5118 86009.11085 0 0 0 0 244005.0678 376879.5528 0 529717.6229 237918.3734 545690.6473 468136.6183 879108.8887 0 348649.357 381037.0046 255292.7885 0 0 0 0 0 678710.1231 272691.7994 225110.4391 241371.4235 257222.4805 276924.9473 0 231808.5433 0 0 567902.994 0 279668.542 470567.8819 0 349211.5755 0 0 270579.6054 0 0 303360.2219 1038655.059 0 445937.6364 369639.2211 C10066;C10070;C10081;C10087;C10362;C16838;C17671;C19357 Gentisin;17-Dihydroxy-3-methoxyxanthone;Isogentisin;13-Dihydroxy--7-methoxyxanthone;Mesuaxanthone A;15-Dihydroxy-3-methoxyxanthone;Norlichexanthone;136-Trihydroxy-8-methyl-9H-xanthen-9-one;Kigelinone;Alternariol;Norrubrofusarin;3-Carbethoxypsoralen M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H Multiple InChIKey=XOXYHGOIRWABTC-UHFFFAOYSA-N;InChIKey=FVIYCYAHKMJVJK-UHFFFAOYSA-N;NA;NA;NA;InChIKey=CEBXXEKPIIDJHL-UHFFFAOYSA-N;InChIKey=RVRLLYKHCMHGKV-UHFFFAOYSA-N;NA 130.0349 150.8 4;4;4;4;4;4;4;4 130.0405_78.5 3019268.714 1680327.356 1685587.897 1294110.412 3079003.319 4204714.621 1459176.129 2757560.683 5642751.836 4554317.447 6409232.315 12594236.08 22879796.91 3711143.808 3380996.619 7363800.466 5295722.854 2135009.811 3297880.019 4805956.666 4521134.738 4560488.543 10180842.33 5493917.432 4156683.473 3735731.092 9100135.483 4500284.482 6278150.732 6284442.128 6286948.948 4052603.765 5393440.705 6036642.765 4438308.004 10000259.07 8135898.375 10800252.8 4309036.648 6049548.934 8139571.53 7569335.626 3188278.834 5466922.432 4047808.957 4111470.206 1572330.456 1508284.247 1250850.871 2745024.005 3173405.933 2964421.088 2561954.331 2584230.279 4724513.795 3292335.513 4962132.213 3800527.776 4194483.964 10162185.57 4869803.949 5681308.69 9321704.979 5826817.555 5950856.989 3972000.982 3274073.629 6763668.248 5955410.007 7915641.421 4795038.653 3651962.705 2606779.217 2484185.511 5738010.378 5080010.703 3774997.983 5023467.061 3905110.876 5147342.062 5221006.779 3999810.796 6074882.054 10628673.01 4969567.107 27188428.74 5858121.316 4240665.496 4423170.354 6495841.22 3074167.682 5487966.306 4159559.18 4085122.748 2664774.014 2598882.315 2656103.482 1745791.658 1859163.505 1944985.918 1783804.356 1775430.806 5410847.212 3013562.86 17209925.05 3487977.825 6626182.426 3366176.441 3463924.776 7147063.769 10403907.89 3602181.428 4313897.128 4892638.197 5086550.087 3545895.986 4150454.742 4838600.981 4896781.932 5217180.965 1722523.477 1646895.94 6841178.306 6940213.642 12701796.14 6265570.058 6391487.883 4463586.318 13324695.88 16137163.79 4845844.994 5874085.43 8984456.463 3420840.01 12701482.96 3295693.755 3821236.013 5460931.748 4440853.862 3285518.825 3124473.38 2621489.319 1643664.093 1581489.172 1491158.759 822212.2 1400554.757 1466878.443 660493.3569 804580.0957 2574241.519 2290651.299 3260452.903 1462996.114 5308217.802 4681313.215 5352556.533 12023913.82 5624818.791 9569333.157 5035769.867 9454654.639 4833747.383 7021981.703 6662030.289 8001767.222 4357430.749 836939.7313 899023.2384 4379802.248 7715861.531 12740177.39 2957800.87 5767552.622 13303729.54 9072185.294 6229719.011 6062666.607 9420488.666 5485854.616 15495579.91 8968189.512 5571662.109 5034756.242 8220017.42 2789429.74 2675150.005 1164474.963 964335.4087 1172628.698 4710859.006 C17369 Northienamycin M+2H Unique NA 130.0405 78.5 4 130.0499_37.9 5874266.4 33167156.91 15255795.87 14917609.05 370840292 400679746.6 20196784.65 49307868.25 26959272.82 48757184.88 40024287.23 1274493746 174955997.1 49013687.66 35593526.59 55190508.17 83705438.2 47042119.07 73244910.6 59785561.93 36760104.92 46333149.42 162360205.5 45854322.79 355111097.6 347994464.7 54378404.42 85999493.84 60433710.48 47144130.35 40122423.96 39536778.03 39304736.64 41901068.16 29395900.98 22483645.24 97353118.47 43520578.13 24920167.76 44596138.07 50971872.38 51343610.41 92778014.86 32864738.93 343576287.5 382014124.1 13046585.24 14087216.22 27527654.4 41308127.39 0 0 437839329.1 474738519.8 37336618.4 101544557.3 28924670.38 30893868.6 38194990.12 127796733.4 42748614.32 54049662.12 186341236.4 69085017.58 99310369.08 43640753.5 0 112153400.9 0 106247144 22555122.85 15106745.48 374540189.6 371314379.1 65830809.51 20796832.79 38705594.97 18745178.18 4467083.103 30605254.35 63902742.12 11610956.35 76112461.96 145459354 33277032.5 353628015.1 49115776.42 0 34437924.31 60444293.26 0 34808058.2 795964789.9 764851732.4 0 0 10412661.83 4936204.786 0 0 382509438.3 364555628.2 55467929.59 0 237588793.4 28370220.1 23255433.87 0 32556912.23 12692501.61 70301321.41 0 37285585.91 24857829.92 34377375.84 0 5973988.096 114336348.5 108331714.7 129242395.4 346914770.7 380306665.5 115099696.9 79295619.83 88386924.4 137650503.1 123335798.4 0 201936398.6 137601911.1 49854115.64 35168214.08 193543674.2 0 144450777.8 12430232.69 21169533.07 76118615.17 70724028.69 93572512.62 786058490 782137353.1 0 0 0 0 0 0 356843703.2 352503080.2 109582617.5 24573908.58 0 0 27896902.82 45529777.77 10522128.33 109619018.9 105295089.1 75770013.78 196530595 75172062.34 4017874.312 34216963 76812262.92 53687867.76 165815304.2 360451322.3 322381845.7 75070885.38 55485291.4 396038436.1 0 29079977.19 84148440.47 71343398.25 20184643.01 51011828.06 59463169.17 102996309.6 101525004.7 203787432.1 16269683.4 0 45232513.93 720624075.2 744185956.9 0 0 2681912.02 0 - - - - - 130.0499 37.9 4 130.0499_78.7 1070732292 559537316.3 575922233.1 563322573 1043030760 1049379900 584446399.2 881619661.5 1897700011 1488891236 1700921270 2863152354 7243255082 1230582263 1137204677 2555915896 2016325991 0 28813498.04 1577924634 1392500966 1644860890 2424148853 1832762256 1289679236 736886265.2 3087714041 1165514427 2184258551 1866770880 2044277889 1301938909 2073989123 2203609510 1561417248 3073878859 3112051586 3678980192 1587093276 1989386158 2423975208 2712799213 241448607.3 1875716606 736656573.4 743987926.9 509058074.3 508311997.5 448597230.7 917706815.6 962361922.2 967554057.3 711696919.9 708872841.6 1443014235 699724649.1 1505660277 1366439265 1294869579 3580840215 1526076823 1824757453 2811388726 1717937250 1802461988 1394756419 981767729.5 2150583017 1889745446 2462126410 1529266213 1171693319 589123338.1 592682758.2 1574473322 1620952570 1088277685 1360547682 1189964453 1692290787 1541193403 1285176132 1845854617 3475888306 1483586245 8780491832 1610581285 1367225729 1341381600 1964857201 1151368380 1713639628 1110936915 774648191 875578323.2 877324428 829735787 575232065 651285005.3 635765245.9 303797334.3 368890534.3 1531918797 1042281105 5381631714 1162456860 2045386099 1036463838 1261415663 2303423382 3609889980 1227812135 1536513974 1578093222 1335605090 1243629776 1211225032 1548260059 1565686588 1599915220 458708992.9 461108109.2 1834680768 1859901818 4155851424 1477379948 1856130730 1378642493 4071239684 5205863707 1484691592 1524889947 2595892037 1002385186 4510207428 1126692043 1111824744 1634300100 1390028607 903967149.1 687708320.4 656034678.3 593462229.4 579249094.2 569315670.6 338639189.2 439524071.3 408642343.6 0 96144902.98 922463386.5 776667670.9 861841503 720045881.4 1770363226 1735171277 1786931949 4037421453 1708360150 3235406613 1426203203 2905151375 1489267352 1966145247 2137535962 2085281433 461646749.9 0 130125355.2 1858847817 2348584983 3712757574 950730443.3 2046992713 3917892015 3146390155 1960309056 1853270657 3197539470 1927592561 4904214965 2462605546 1766902760 1826864542 2987840372 268031244.4 463785463.9 444219616.8 433895577.4 361446698.1 1705986121 C01879 Pidolic acid;5-Oxoproline;Pyroglutamic acid;5-Pyrrolidone-2-carboxylic acid;Pyroglutamate;5-Oxo-L-proline;L-Pyroglutamic acid;L-5-Pyrrolidone-2-carboxylic acid M+H Unique InChIKey=ODHCTXKNWHHXJC-VKHMYHEASA-N 130.0499 78.7 1 130.0595_207.4 2489574.875 2515199.976 2461983.716 2857456.657 3929802.576 3652740.08 4680617.785 4039083.65 3540289.874 4667358.538 4802255.799 4846558.607 4585433.884 5519589.272 5866078.836 0 8079139.933 4694395.04 5832145.286 5710557.95 5177939.576 4242947.747 0 6439378.578 0 0 6028318.651 4986070.242 0 8501754.035 5437044.922 7811164.385 4599612.275 0 4495097.775 7590423.232 6217242.036 5819015.294 0 5674796.183 6300056.45 0 6991195.804 5147684.584 0 1651486.214 0 9218130.232 1958968.448 4786521.484 4368808.709 6542465.757 1605320.938 0 5565590.372 7259522.326 3443085.338 3536855.275 4572773.906 0 7474445.683 6289000.008 6653195.279 5231125.611 0 0 4842480.345 4231914.787 0 5293799.925 6216516.625 6075149.203 4233902.785 2513907.644 3054599.864 5209942.788 0 4630352.002 0 5308778.73 5779278.364 1976801.676 4619019.539 5050545.578 5911221.761 5830995.86 5535715.847 3191451.824 4516165.639 2588565.84 4367895.949 6922950.059 3505525.671 2830045.021 0 4718951.196 4236338.436 5922072.729 3229937.545 6309033.89 312290.2821 3910940.241 6749746.583 4550458.006 0 4914810.746 4260432.392 3952833.865 4941461.843 5202350.592 4328594.832 6059162.513 4278961.093 4742847.14 4646331.776 1741890.267 4271962.044 6277138.737 4931574.678 4654033.989 318327.7124 3205218.775 4969526.299 5241457.63 4715583.262 4535329.358 7892608.158 3801885.929 0 7980662.749 4507968.752 6741446.853 4702889.274 4587290.396 4194433.638 4948179.97 3368263.867 5030226.116 2371339.246 7005906.643 4753221.203 3414284.031 4301306.257 6160686.287 6218811.496 5410671.578 5157250.461 4751392.748 4985454.648 3059041.631 5049916.912 4336099.725 5910601.119 1715749.186 4760258.702 5886980.023 6354048.306 4860716.44 6244422.712 5178271.76 3089356.876 5292784.321 2622833.088 4226487.78 1911444.923 6004023.16 3417062.124 4225726.04 4024766.691 5463221.74 3741111.735 4326520.615 5203310.72 6734361.724 2819633.576 3554331.023 4308820.067 8402130.146 5205526.721 4080802.692 4171519.321 4296737.678 6105244.263 4876088.708 4909755.415 6092325.553 4317879.381 0 6779304.071 0 2428096.513 - - - - - 130.0595 207.4 4 130.0595_290.8 3115400.131 4200048.529 7049705.044 4808344.08 6062550.459 7297718.952 6390939.533 4973977.952 1972751.715 9523418.492 4001682.792 2760170.621 6980813.857 6654251.543 6554158.276 8545855.666 4387528.042 8747010.891 3933036.188 3084631.907 6694173.104 5539549.768 6459006.522 8414012.799 8450899.909 10298759.98 2516379.954 8786900.991 5288373.281 4070068.322 3929040.911 6602534.439 6988579.871 0 0 4468155.911 6680531.518 3669518.921 5461241.377 4102194.692 8287966.597 0 6671847.684 5125541.964 9437430.351 9963748.134 3103774.324 4076511.965 4624813.286 5692260.195 6329340.362 8786308.911 6979887.214 4536239.135 9543624.587 12004971.96 3215246.37 10876189.23 1133638.735 0 8112110.628 5444085.184 7608575.905 4214316.305 0 0 4090041.808 6635586.569 0 1811626.986 3725489.915 4883699.116 3999327.95 6910441.207 7219531.435 2576492.63 594386.6544 7826405.556 0 3740989.808 4257457.939 9155002.961 7813228.395 6708039.885 4660334.541 3914416.924 4689283.319 6990850.26 5428349.531 4693379.34 5183306.249 4812138.167 6634471.883 6683000.046 0 7295125.924 5145102.871 6889296.237 8166597.47 3240250.523 8473607.508 3269928.656 4912563.406 5281412.314 0 6462063.025 6012472.215 3570540.126 0 4806492.198 6735557.289 5123064.988 4691679.175 3338385.649 10421383.78 6088791.342 9296027.348 6799917.091 6650456.353 7545039.594 7825281.132 5766002.043 7828260.757 6030859.272 0 5031542.779 5332387.969 5059197.833 0 7214112.363 4555831.721 7200772.379 521133.3854 8036811.543 5076419.828 6939758.208 6828654.3 0 7087986.6 6313517.172 6295183.651 7347675.939 6699993.44 3133898.934 8651043.884 8686727.055 3192619.485 4276002.221 8112665.253 8840863.248 5583605.12 7418098.18 7179669.237 4971762.641 6627997.244 6719517.213 4958119.431 7201979.067 9809310.715 5714738.935 7691438.675 0 2081583.617 3506306.856 410638.8433 6160646.042 3553086.902 313766.8844 5797788.97 4667466.232 7570081.492 7818209.46 8307121.664 4425591.929 8085025.748 4950813.814 6703519.697 3808059.776 4672783.861 5042825.498 6853405.026 5639511.906 4645468.611 6167890.244 9225966.366 8831616.246 5407555.035 3838844.676 7865485.96 0 7741806.461 - - - - - 130.0595 290.8 4 130.0652_32.2 10470733.16 37754956.74 28032608.15 29852437.56 0 0 1583435.62 823677.8666 0 0 0 0 1700876.399 0 283572.6043 330932.9734 0 1870284.956 0 2104242.22 1525856.224 0 256760.1357 0 0 0 3955010.915 948116.3561 0 0 0 2290832.292 0 0 0 0 0 1078813.149 0 1939364.917 0 2125374.852 0 3175799.964 0 1621100.297 28325962.35 28363848.25 34921266.06 33057435.06 35920585.25 37052425.25 1509684.732 1386394.001 1890598.535 1658919.975 2284014.736 1530028.716 1528117.847 1111836.736 549369.7905 1769496.598 0 679081.2291 1848172.387 1370662.445 2483188.937 811493.6982 2253415.77 1183864.039 2460496.537 516214.7609 2799214.973 2221733.003 1799001.696 1339137.534 555892.2043 3483675.901 2453997.961 1605648.74 2188699.808 3100864.648 995110.9736 0 2038562.633 2118525.282 2863556.954 3388945.429 2161873.139 829843.2952 2160866.323 0 2423273.099 1660980.223 35806715.72 35234742.82 30976484 32234389.69 36825945.78 34495066.89 831825.8407 0 1343877.058 2540367.619 4605226.084 2470621.338 305398.1286 0 568200.8412 0 2842019.448 1056870.11 0 3682962.672 0 1577625.113 2248461.203 0 0 0 2096830.712 2376784.676 1985568.574 1845621.759 1970486.761 4685209.205 558550.2091 0 3571607.698 6154381.211 1849977.642 825474.8661 1056348.128 1384898.18 547785.1593 1176684.616 0 405857.4597 2548439.46 0 1803928.989 373399.4099 35559370.1 31959333.64 33287360.33 31311289.86 33267749.03 33794665.14 924343.1064 1390063.422 1927047.29 1040261.264 702097.7394 1526570.658 475331.3285 712119.6745 0 457411.8443 3425368.254 1843467.08 1825741.507 1258656.97 0 0 0 2292106.643 2038351.1 1689109.092 1536235.651 958450.6571 2645961.337 0 1123533.341 602923.4816 1872206.39 1952719.554 419620.4862 490500.6992 462375.3303 1750009.207 495343.3229 678139.7928 0 411450.333 1866033.451 1482109.299 1962022.624 32313691.23 34446210.46 33532663.74 8807181.919 C06413;C06413 Quinoline;Benzobpyridine;Isoquinoline;2-Benzazine;Benzocpyridine M+H;M+H Multiple InChIKey=SMWDFEZZVXVKRB-UHFFFAOYSA-N;InChIKey=SMWDFEZZVXVKRB-UHFFFAOYSA-N 130.0652 32.2 1;1 130.0692_74.8 4299700.93 3687150.266 4158256.529 3373622.453 1130587.021 872827.3682 1559888.106 8046073.528 3404261.78 1247983.713 0 0 438227.1012 0 0 0 0 0 0 0 1021844.682 0 0 0 1066395.974 1300110.438 1149983.499 0 397196.9446 1628201.316 0 0 602354.9709 0 0 0 0 0 0 1368297.521 0 1519073.986 2141588.919 0 923267.6893 759193.9861 3262230.996 3107947.882 2799073.662 1937243.613 3934358.71 3640087.323 0 448442.747 0 0 0 1429032.306 0 0 0 0 2691194.767 0 0 0 0 0 0 0 0 2794790.529 485338.0643 306860.8855 0 0 0 0 0 0 0 868476.9771 0 1443550.406 0 2326563.766 0 0 3263480.88 0 0 1356832.708 556259.6874 453157.1034 2933395.738 2871516.004 1716629.917 1339838.346 2134765.966 1918785.572 1159336.006 915290.0594 5645307.684 0 0 1159110.692 0 5107622.659 0 0 0 0 0 0 0 0 0 0 2306539.598 0 966120.3014 1287452.313 0 0 2319160.322 0 9561160.378 1400682.419 0 1388389.93 0 0 0 0 0 0 0 0 1559375.99 0 1638771.274 1341503.709 1668986.319 1831351.431 1603638.265 1679950.527 2811432.832 2782219.325 1012898.481 1346722.84 0 0 0 0 0 0 0 0 0 4810903.632 1639294.572 0 1542305.938 0 0 1014650.364 0 1215334.337 662557.2199 0 0 0 0 973251.9345 0 2970385.395 2547212.497 0 0 0 3811287.865 0 0 1258721.424 0 1039421.729 1513055.794 2755157.726 2613525.104 1877445.518 4097758.289 C09936;C10271;C18134 Heritonin;3-O-Methylbatatasin III;Dihydroechinofuran M+2H;M+2H;M+2H Multiple NA;NA;NA 130.0692 74.8 4;4;4 130.077_78.5 4464955.508 2214090.22 2220578.147 1994933.054 5239367.008 5314876.809 2473924.465 3831126.911 8547276.522 6398489.906 7430782.757 15698004.6 33138529.95 5307637.443 4772467.986 11557121.73 9083674.124 2300855.012 4753921.098 6978740.852 6962719.076 6875769.725 13427212.59 7822670.315 4619313.178 4820145.376 13129186.49 6872910.048 9102577.488 7681927.292 8602744.987 5251366.415 9335795.107 9332564.627 6400575.673 13244411.53 13688470.21 16685674.41 6968656.417 8756322.566 10824153.35 11625185.41 5375201.949 7761688.685 4698327.909 5018475.215 1755876.132 1695702.965 1533737.936 4221200.477 4420164.268 4414922.019 4235575.469 4193704.158 7008696.675 4687944.189 7556715.547 6446354.679 6039846.559 18441339.54 6992333.389 9153564.747 13059942.01 7936955.257 8346288.272 6432174.811 4709310.846 10138709.34 7691844.707 10619802.29 6146558.469 4823149.563 3656284.108 3613990.793 7759514.788 6625282.047 5484048.113 6131865.562 4959553.559 6989490.147 7153567.238 5258965.165 7929948.066 14563214.39 6089200.345 37693010.21 7432182.388 5651059.127 5538240.845 7876457.147 4617340.184 7095603.981 5300853.412 5146924.911 3552641.968 3513480.524 4029260.46 2627953.915 2894273.332 2837239.012 2607760.003 2550754.786 7601398.599 4533772.23 24743468.8 5066838.468 9024871.068 4496025.02 5336391.697 9944360.352 16184039.48 5392435.828 6651225.216 6804014.579 7035193.718 5457627.766 5429765.118 7536226.936 7871785.052 7705628.459 2404338.868 2398648.876 9656472.596 9041233.719 18782379.19 7594762.891 8724362.648 5995107.017 17968907.86 21772804.8 6718197.074 8024127.064 12458862.61 4557530.235 19818632.34 4839921.59 5212920.507 7669959.077 5931225.739 4636560.299 4536919.384 4445257.866 2694497.389 2514955.581 2448557.3 1387389.968 1886765.671 1926751.073 1278637.772 1226774.249 4061247.764 3213034.647 3932845.765 3159298.641 8401360.856 7710453.012 7876937.041 18125648.7 8751209.228 16207096.55 7465801.372 13421328.47 6314051.072 8281936.425 8822467.101 10221979.55 5487595.24 1139354.836 1078338.853 8070762.829 9854084.214 16182371.93 3990940.324 8479233.778 17394939.11 13057906.05 8505736.134 8234962.395 13582408.55 9184594.303 21982979.22 12111403.86 7569960.851 7818422.154 13281983.75 3781711.84 3687209.882 1600590.071 1580019.054 1246173.191 6932430.878 - - - - - 130.077 78.5 4 130.0863_79.4 198560572.1 252102516.5 201539596.5 187435599.5 143418461.2 144790104.8 9474315.402 16991210.83 26931221.01 43987834.61 75895746.61 41475945.63 101905977.3 62004041.49 29344840.06 92759356.86 41553091.25 12204839.17 25662925.17 35464132.59 65752470.33 90168783.27 42569661.4 49763826.12 150984169.3 141659066.5 22439482.59 31111961.79 62163899.88 36375092.91 36664082.55 41658550.35 86558093.78 34964753.19 41210495.44 43601001.19 61019494.46 73543060 19156587.61 40465832.42 62038284.44 69563852.01 55276124.36 57148007.77 156482228.7 143530064.3 203629730.2 171315140.8 182836544.3 153009176.7 258005658.4 274186817.5 48038967.31 47904285.79 64288409.33 33395743.51 46454227.95 38351344.84 54178940.46 60004369.47 41617225.83 53192585.61 123586224.3 54763505.1 69980423.21 34757352.21 26987765.31 49242138.81 41763078.12 54843077.8 47468993.15 67791710.59 46886805.47 43441580.09 57191544.32 52147983.34 45326483.73 30947084.51 53845143.52 57989088.7 60024937.61 74999610.58 116585915.6 52884566.54 53943283.27 63491019.88 56832930.08 30613914.49 40327760.31 99432681.85 35025159.65 46639721.99 119425874.9 152290336.1 181295406.9 231587772.2 192185374.6 180201879.6 137456976.3 76580155.8 30464561.05 30266754.06 59464840.01 18316752.57 49030084.16 55962279 43043368.09 42142674.97 73422415.8 76192086.36 238215257.4 30774536.36 99133240.27 51196507.95 27013401.73 29435460.01 35269631.03 65189672.52 45277357.56 49534128.86 25561543.52 28156632.11 41257271.26 44336794.34 131611232.8 57835372.09 52876552.13 49033746.63 157515973 231264953.5 81716208.88 33603205.65 56567963.57 27237055 100417137.8 38292627.37 47747610.16 48323649.21 66680649.55 58345928.33 112325138.2 107746471.8 193927174.5 182238130.5 239530847.2 183863335.3 110425457.6 137882635.4 26920068.36 26286905.47 45746058.44 22206354.82 28383076.32 27913043.41 49379919.19 59398126.07 69932798.07 72305119.91 42149314.81 66674608.57 128237265.8 85675090.24 82573991.14 59989713.78 87392265.93 72567820.78 32919198.37 26934309.07 27787612.85 64830356.39 65372747.2 62257529.48 32042007.42 62587020.41 91016497.52 98209258.28 66283911.78 41239642.65 63143090.78 49345969.27 78434636.22 53543645.83 61823646.51 81013922.2 83538943.68 98394636.54 75826970.41 150340526.2 143617776.9 170979982.5 411968791.3 C00408;C03969;C05936;C07500;C13696 L-Pipecolate;Pipecolinic acid;Pipecolic acid;2-Piperidinecarboxylic acid;(S)-Piperidine-2-carboxylic acid;1-Aminocyclopentanecarboxylate;1-Aminocyclopentanecarboxylic acid;Cycloleucine;N4-Acetylaminobutanal;4-Acetamidobutanal;Vigabatrin;trans-3-Aminocyclopentane-1-carboxylic acid M+H;M+H;M+H;M+H;M+H Multiple InChIKey=HXEACLLIILLPRG-UHFFFAOYSA-N;NA;InChIKey=DDSLGZOYEPKPSJ-UHFFFAOYSA-N;InChIKey=PJDFLNIOAUIZSL-UHFFFAOYSA-N;NA 130.0863 79.4 3;3;3;3;3 130.0976_92.5 5240665.878 4311392.23 5404319.911 5708349.649 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1230037.761 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5628602.038 5977248.093 5532002.18 6103937.789 0 0 0 0 1739474.238 0 0 1357349.124 0 0 1712290.864 2963946.725 0 1703550.893 0 0 0 0 0 0 0 0 0 0 2111705.808 0 1817995.477 0 2902435.739 3545024.026 0 3080430.922 5666325.904 2886528.591 0 2521101.18 0 0 0 0 0 0 0 0 0 0 5077805.003 3972424.854 4915351.689 4729788.182 0 0 1700814.562 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1439311.371 0 0 0 0 0 0 0 0 0 0 0 0 1210915.184 0 0 0 0 0 0 0 0 0 0 5629749.38 6085986.932 5441134.69 3976037.844 4870574.888 4349034.479 0 0 0 1428246.775 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 970815.843 0 0 0 0 0 0 0 0 1597269.506 1919472.713 0 0 0 0 4192882.434 4191477.442 3439712.362 9932406.141 C02647;C19778;C19782 4-Guanidinobutanal;(R)-Piperazine-2-carboxamide;(S)-Piperazine-2-carboxamide M+H;M+H;M+H Multiple NA;NA;NA 130.0976 92.5 2;2;2 130.0993_95.8 7048306.16 4797652.186 6226156.866 6159256.087 47999006.14 48695737.83 7236466.157 9483884.816 14345023.72 19104629.21 19100495.08 12146141.43 14445887.22 22275511.63 11213288.12 23208463.01 15020811.91 9444885.624 12464443.45 11101789.59 19720183.6 30609948.06 16715283.18 13554455.66 47645291.47 48224637.24 10869242.28 16624194.67 20711918.03 16757810.45 16571850.32 15836480.83 15677937.73 13521721.21 16664014.09 16276773.35 17208695.71 17649313.96 10778531.13 16259887.06 15476695.9 27001845.25 26031490.15 24261263.91 53324406.98 47212474.76 6325621.868 5993731.479 7046008.017 7734499.774 42871843.23 42239428.58 19437207.47 19676790.92 13931539.33 9946157.715 13385844.01 9879405.95 13092196.37 12694742.71 7374179.193 13003209.95 30178198.62 10809785.37 14083194.76 8157134.649 7107797.501 15877560.24 10469129.13 10449580.93 10658304.94 14468172.62 17407790.08 16900239.46 12970804.97 19620581.57 12256783.75 9865251.135 12789585.49 13604112.99 12400795 15439662.23 22759624 14475442.11 16485759.04 12856702.49 12988488.11 10887304.99 15044255.47 27856075.84 14320832.74 17317867.73 57988910.43 58247817.68 42801964.11 38101995.82 6889504.869 274035.1447 7038846.937 8663021.024 11944006.73 11661815.16 14463823.64 3190200.06 10353774.97 12785830.92 9387973.343 11924489.63 20995059.4 23395695.78 20227413.04 11854766.74 42632536.46 24945548.7 11530999.19 13502517.41 10433362.86 19521436.05 16837135.01 16617555.4 10447789.86 10050451.66 16418119.73 11917437.59 14509966.38 25210637.09 13403826.93 25136484.23 39303617.35 24395291.05 38932097.18 12564875.17 19320758.62 10455573.39 40776804.78 14173585.68 13851706.91 19965548.57 29979926.49 30819174.41 53027859.48 52306229.2 6378787.885 9053614.646 2276517.391 2108627.073 2987682.077 621314.0633 5695581.074 5831491.262 20440275.47 1613595.29 5549429.27 5217943.814 22217283.07 23329819.17 19402265.51 24141105.06 10022203.55 12909491.19 35163433.95 37951420.57 28434025.02 22214563.84 19420425.81 22925979.83 13640324.94 5321148.452 4956647.833 31784153.28 30667891.49 26025126.79 8227504.602 24025455.18 37393777.42 39581877.18 31324370.01 13189341.31 34465917.35 28289204.97 31580177.56 20378818.76 18446170.3 29890099.64 33272212.66 33606580 29473078.59 570236.0235 255261.2458 1676438.658 16210882.5 - - - - - 130.0993 95.8 4 130.1057_10.8 139415.0445 0 80571.51922 73747.06953 0 96343.99031 0 92281.9486 0 0 0 176021.6561 0 0 0 119263.2704 0 0 0 77309.232 0 0 0 97164.52953 147858.7421 0 0 0 82139.78575 0 0 0 0 0 0 0 0 0 0 71240.35292 0 0 0 0 0 93270.98791 71938.40605 94771.01779 77868.72027 73515.18415 63970.98798 0 67494.46715 0 0 0 88255.163 0 0 166854.9428 107401.9162 0 0 0 155766.5338 97427.06246 85615.43376 0 86487.05677 81851.84139 91190.18295 104222.0839 71707.05906 83090.60717 106531.3543 79567.43117 102529.6194 98190.7558 79927.1462 87000.02586 119352.5498 96769.63133 94827.35209 150928.0408 100769.6988 122463.1071 88609.87567 97202.4111 103934.3725 91745.29312 86340.32093 146484.4309 74543.54772 79504.67431 80749.20039 72621.12633 87622.74366 85911.17711 71821.82919 76198.57117 86389.19939 83062.70452 80705.93155 94936.49777 119510.8782 81978.60605 135975.9764 94408.55327 0 0 91429.63326 83896.16613 72710.34201 0 173226.1538 0 140222.7838 0 0 0 83851.71484 86917.14389 0 118522.008 68033.21192 100697.7263 99381.28441 0 0 0 77452.61033 118550.7304 0 138262.4821 96324.74562 91282.94402 0 91791.74027 94072.43316 0 88533.80296 0 67332.59127 82231.29451 71831.74525 83525.31939 90255.19336 86257.24277 90418.51487 89941.11354 0 95739.02703 97934.15944 107632.3732 148904.1748 103597.8752 0 98237.38923 99087.11791 143164.2233 0 0 0 0 0 113569.3384 0 107896.2003 98498.36101 0 79077.37807 0 67775.64402 0 0 0 0 94219.16622 82221.03155 0 65209.32636 0 0 63909.03591 0 0 72818.3383 71963.18461 60652.88475 72192.17735 93001.3931 C20696 13-Apo-beta-carotenone M+2H Unique NA 130.1057 10.8 4 130.1088_36.2 0 61277527.46 12116299.72 12239638.56 42497995.74 41528740.43 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 42121633.93 42482395.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40531349.59 41717243.94 12988339.66 12818761.78 56826913.3 53869716.21 13537758.43 11474679.5 38860002.76 36936312.92 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 39918574.6 39132467.88 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 47870187.12 47488826.64 12384481.15 12565847.45 60209884.72 54325711.56 11764264.2 11425128.59 37749530.5 36536629.64 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 37716060.39 37975077.97 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44761728.7 47032581.73 11622119.5 11930240.4 59236499.86 59363408.54 12299802.49 14520547.07 35334915.5 35294503.47 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36134531.71 34737787.11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 42062519.76 43497341.44 14570119.27 14759830.41 64665951.86 0 C07151 Metformin M+H Unique InChIKey=XZWYZXLIPXDOLR-UHFFFAOYSA-N 130.1088 36.2 3 130.1134_97.2 814422.2164 758711.7851 500117.7029 567630.1091 785663.6343 635389.5173 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 684554.2389 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 790834.6286 499737.603 755899.109 446551.9409 1538072.886 709482.9616 627234.9797 496498.9936 403662.8672 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 566181.3084 850295.672 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 501480.2296 615151.3901 465798.5269 465836.6494 512451.7949 476265.482 468596.7674 483141.4096 361080.131 266874.4339 0 0 0 0 0 0 0 0 622273.3017 0 0 0 0 0 0 0 0 0 890562.7781 0 0 0 456224.3106 0 5195532.867 0 0 0 0 0 0 0 0 0 0 0 0 0 464726.0261 415585.6765 417316.7864 457644.5612 557911.0579 354956.385 247078.7139 227202.2364 0 915033.4456 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4069085.702 0 0 0 196747.1693 170695.8381 301555.3134 1035131.484 - - - - - 130.1134 97.2 4 130.1227_16.3 405815.6282 248039.0223 165853.2136 168659.8134 2036401.754 1898774.393 129940.1918 114257.1429 125059.46 80283.67164 0 0 172672.0433 0 135068.4 153140.3999 0 140889.1269 122358.3878 114596.6577 80417.7343 0 0 112699.6502 2272252.014 1000376.902 108631.2842 135996.6698 134814.3865 108093.7884 135869.6631 101443.3671 0 0 0 110646.9973 0 100089.2512 84326.40805 129183.1321 107147.1524 144302.5367 0 0 1305316.127 1951309.733 109034.8211 103008.3308 95183.92737 197011.7258 168735.7711 180686.7846 1164477.169 966660.7802 172423.0219 211222.8081 242458.6018 224226.7503 203518.7888 153929.3022 173062.5988 164083.6084 131246.5993 727040.3946 459286.9908 200725.8909 260574.0673 257795.3539 223785.575 147075.9912 174170.629 228643.5953 839197.8507 932759.022 184766.4742 198030.8299 246064.0188 213045.7023 217115.5718 178404.1662 213314.1173 167714.1211 162483.3023 178504.549 152663.6055 136089.5258 147409.8732 146061.6153 3949400.478 146690.4629 178251.046 145563.7019 981896.4221 1775584.621 182197.9828 160194.1371 161969.0221 163109.5942 168063.6857 113639.3467 1227494.619 1559525.276 129284.2347 149235.0794 0 159611.5648 0 89885.65413 83670.62666 181434.0371 2235705.498 256081.3425 205235.4565 159623.1669 0 204285.9311 133737.0633 98075.67336 142692.5566 0 1103439.295 1544174.132 97061.54541 0 77918.10059 129097.5466 162986.1902 0 0 0 106336.8872 0 74943.74718 0 0 97462.60849 0 19627.10217 5759.179402 0 2136937.453 2025561.629 155419.5195 155692.6959 239920.6889 210593.1052 210217.1339 191717.5925 1445948.585 1458324.986 153910.2653 106264.5002 181023.9919 178683.0855 155376.6161 203641.7017 0 182162.2279 121607.6965 113563.0985 27350.86939 20769.1815 0 0 0 150251.2698 105132.8328 1458272.437 1413874.039 145409.3095 196826.6739 0 106034.9137 141328.3627 0 149664.792 105625.1613 146018.308 121268.0086 101339.0255 94759.52712 160150.0758 0 207231.8839 164194.4264 2279817.35 2163781.085 43610.5349 91213.76084 147783.997 187751.439 C02722 N-Methylhexanamide M+H Unique NA 130.1227 16.3 3 130.1322_268.7 815488.5871 880249.1774 323898.7705 238365.6992 481039.0044 655936.3591 305010.4487 460752.0374 588532.4794 172445.4002 262952.9341 674769.1348 265516.8719 281465.6585 501783.2715 607980.6707 168163.6475 192166.9136 233433.8513 382842.8898 185452.0063 268237.7496 269243.7513 290819.4467 191437.7607 401027.0398 369682.2828 397578.7727 366746.862 380777.6914 519357.8838 308581.8578 290887.6303 166209.2474 257210.2307 449644.5792 347845.9027 474971.2533 196953.2836 174091.5047 132850.1358 352414.2028 320595.6874 435053.2925 379940.973 399825.0103 212804.2031 363019.9827 188534.3745 265932.6546 474208.6354 491229.8052 321794.3548 200849.1744 581757.6939 373601.9511 392950.037 461837.643 388344.0808 287070.0574 271986.9488 302179.114 646781.2378 642196.4786 323317.6132 334591.4795 165721.0381 317047.6946 168311.8199 254954.4496 450476.4306 201866.2637 343888.1797 355454.0525 397317.3445 206004.7901 317804.2073 118147.3545 123342.0749 568534.0716 507071.6192 406843.9223 237396.4116 521434.0307 475619.696 452042.0829 491164.0215 357469.9578 331434.2268 395132.5944 128133.6874 424799.2208 401570.6269 139732.4521 317884.6096 139201.7968 585159.8082 226000.3363 292072.8235 217240.0752 149925.9204 153547.254 475121.8362 288503.9158 473604.2424 387644.5752 439286.519 856544.4059 496094.1944 181695.663 360116.6059 448101.571 409341.0424 633222.395 328252.6542 257483.1157 421039.9169 310882.3148 371008.1993 296918.0866 135602.9882 239662.2283 189400.7036 311816.5219 382483.9678 228968.5133 491392.4129 719210.8374 287198.391 323022.277 402123.6027 347215.8759 400246.1224 324827.6224 277868.1453 476888.1578 312299.3927 258419.6878 365479.4277 597235.3184 325831.2052 241271.2719 263062.3424 146672.3569 220445.1546 229581.112 307382.7863 248818.7406 318102.3499 333119.2851 652934.2753 404541.264 250784.9691 365370.975 544338.7225 196143.5261 594167.2939 358764.3242 570075.8371 422278.2769 290977.6353 349468.6981 600882.3414 627641.8332 940796.8982 303174.4107 401148.3266 285727.7899 269073.8194 343957.7153 285200.5882 433750.4579 274900.1377 330116.5139 250960.4977 293419.9467 227204.3929 207973.5391 187003.7202 344956.6887 290358.358 232799.1367 321218.1368 177459.5825 281501.2455 348850.6526 192036.1564 392712.4828 249614.7783 266098.1474 216851.5918 - - - - - 130.1322 268.7 4 130.1322_57.6 6582646.298 3214338.383 6562099.434 2206024.7 5157682.149 2192610.888 2854588.304 77646.20038 4112761.174 6359510.754 2780034.009 4764395.063 1724058.955 4514295.879 4787896.469 529276.4397 4772209.265 3572715.328 4871380.928 2413714.74 5035129.311 5123293.471 2822910.922 3046756.089 4184124.181 3481210.248 1985922.304 4918125.175 3136940.027 6165146.637 4029857.597 3455470.731 4175008.643 3991108.903 5066040.283 8559224.717 6887541.297 2940868.545 3533739.945 5575709.463 3552970.309 4356458.437 2674580.966 3124990.951 4417529.908 3725046.156 4712026.602 5917130.054 6412364.469 3654743.422 4039164.429 6870807.926 2938520.532 2563797.638 3566206.254 3754273.165 3139312.499 5059422.507 3373797.005 0 5257190.424 6129145.389 4433660.33 3986479.613 3703587.161 3745612.537 3668734.437 7055490.707 3796083.873 596158.8401 2248885.893 3566119.407 1979170.1 1409474.864 7472486.157 3544608.575 5130784.501 4795525.448 5485823.24 6283983.834 5950905.526 6812710.998 4832923.005 3012065.943 4142417.671 5565039.522 3154659.883 0 4268627.856 2795874.262 3062566.673 3430846.873 3335158.653 3224299.86 6257327.441 10126002.25 6946751.198 4487111.342 4246714.689 7185103.65 0 2355870.81 4795761.757 5169851.9 6878990.329 3283617.205 1567352.535 5072876.544 6917518.291 13521708.79 6262249.33 1076731.435 5539307.863 4203461.689 3523078.69 3134204.207 3889299.854 3696942.538 2126716.207 4431654.938 2275831.236 2546529.192 4278372.322 2844281.351 1832920.756 5464946.349 4042162.101 3145698.003 6289083.131 5143470.01 3087430.342 5123954.68 5579097.132 3169568.39 6815966.683 3530896.686 3366638.246 4425809.445 4232013.073 3323415.202 2784177.278 1350956.605 8037248.649 6442426.452 4130283.319 3885915.848 7378877.608 4337403.552 1976855.598 2280199.935 2613202.504 4808546.23 2829291.081 3062962.824 4246569.242 2848512.954 5830271.754 11707472.9 2889476.122 3500193.072 4148271.152 3339685.377 1957156.286 9832191.007 15015777.89 2353714.738 2913766.398 1631531.193 1657160.093 4080130.375 3850903.645 4521328.462 2319628.911 2616705.044 3995591.452 5129553.175 2843118.605 3920414.189 1019760.129 2259090.475 2710124.757 4569814.001 4245637.589 2363906.968 3136532.524 2614482.537 2027321.626 1622587.325 5173345.348 4696389.737 4544509.464 - - - - - 130.1322 57.6 4 130.159_27.4 24934577.64 28963542.84 11832536.62 12753924.2 14338535.42 15611019.69 8664643.964 10428513.01 12150393.55 6917162.539 9778976.152 16506041.95 7054354.919 8164486.291 7911461.997 8777548.676 9157610.991 13431223.01 10893862.72 8004073.719 8710515.365 7349253.969 12907187.13 7713271.292 17415973.49 17010681.28 10540329.74 7212497.455 10313279.56 2409973.046 7128800.74 7468156.316 8022988.623 12116398.34 47094102.49 4524725.053 9298851.409 12619971.88 7467754.152 9354096.711 9494374.126 7870188.52 8703500.525 9260753.68 16420570.32 17026220.2 11390501.18 11209821.17 26154059.4 27420220.76 18378149.14 19812405.58 16229248.18 16314841.66 2975138.133 6680293.596 11502330.71 7140313.139 37100280.14 4229176.716 7555506.593 12930764.9 4913481.148 13180855.06 6463195.041 3320344.75 6550926.02 8239437.481 8740635.471 5582540.511 4863842.087 5606852.006 14940694.68 15588452.86 8257017.999 11693840.7 31243232.18 10498693.58 11965611.58 6662689.932 8585126.593 8551667.659 7103378.967 7001885.123 4883628.75 17702783.03 19538890.3 16689975.7 11762538.89 15218738.39 13386776.03 11937628.1 16140516.69 14885989.23 15283906.67 17424995.93 23596803.08 29110950.15 11841538.04 11318469.43 18421704.6 18863403.43 10101826.72 5002036.807 5005662.188 5346747.408 2826395.091 7067095.27 2110541.792 12583474.52 5634739.746 5108594.479 3476520.016 3018052.259 6365335.043 7877279.2 21140267.59 10846286.4 8193398.742 6816393.49 19158139.64 19144097.26 7358804.935 9460263.378 13316963.75 11235215.34 9365232.543 16385211.26 7640427.66 11064507.69 13111584.24 11696345.99 8483837.078 10884423.93 12705193.25 6572053.072 14057976.05 20355598.07 25577221.65 16113979.61 22341205.82 22474768.48 12242849.62 9625008.089 32160987.65 33140413.32 18506577.45 17258646.71 15509299.27 15646818.67 6209708.328 6874489.954 5413814.172 6149426.052 4534814.45 5523787.135 4518304.986 4889399.206 9145230.382 16747632.8 5715139.386 5238651.822 5894829.812 9603772.163 5372905.01 6813343.349 6169050.006 17631654.61 16605932.11 5807158.107 6155186.919 6809579.424 6706980.477 7983170.528 7627692.897 7899228.122 15084333.61 13040429.68 14840562.09 9069298.212 11219344.04 18960068.86 13421333.63 12945921.05 22570240.16 16653470.7 17309836.09 17332901.77 17707222.81 34501259.71 25192434.99 C01740 Octylamine;N-Octylamine;Monoctylamine M+H Unique NA 130.159 27.4 3 130.5216_293.1 12836216.86 9057764.889 13131934.59 5843834.392 12482121.36 9486833.963 9549542.953 12959529.25 16253527.26 6990156.396 11380401.19 13613982.75 7401219.02 5847914.313 9710030.22 11952811.41 10203926.76 5089850.949 17307626.95 12073006.58 12703609.38 17244116.58 8642060.088 15179696.66 16460961.08 9677311.137 13157659.15 6794940.155 10588042 10369131.38 13008470.9 12988771.24 14224411.7 10971699.75 9156215.436 11173261.63 12211015.38 12523027.97 11203705.69 7443281.162 4902375.247 14514988.47 8913316.899 9832630.487 10655941.1 12263171.13 9596573.503 7412445.965 8375623.247 7008880.98 9344806.297 10549658.73 13781543.08 10615565.3 6909192.729 7730090.22 11539254.81 9314213.271 11363929.68 8810569.068 11484252.9 17066680.6 19751752.17 31584033.16 9369899.742 12054366.19 8881976.821 16554261.35 10371694.33 8506300.085 9037996.065 16685899.26 6992761.836 12350984.19 11172863.42 10220749.26 9792891.526 6119693.596 4602897.818 7872047.538 7737001.857 8538541.256 9129010.173 7981861.068 14898713.25 15703555.66 14087103.99 12024883.78 9485381.993 11559696.61 11552642.42 10290032.52 11013274 5598975.638 6913999.097 8752249.73 12310562.2 14401086.38 15135102.36 13616402.9 8044564.654 8970413.288 15281550.17 17285898 16324840.6 14853236.64 19764603.43 21771322.97 16762902.71 4579415.372 7768153.685 10474733.45 9492307.758 10810454.43 4170859.397 6510341.371 7622553.799 13392033.19 11159411.76 9634088.888 8323056.181 10064737.93 10905031.48 12544829.86 12770468.17 13668974.54 12935714.98 12588443.5 8859660.012 6534837.32 6062805.669 8110012.08 7153001.517 12106177.05 16636002.8 11615174.08 8217144.867 16340554.95 9852485.076 9835212.805 10073213.13 11709171.13 4910729.846 3736001.439 5127089.181 6874767.073 9637981.469 12128463.68 11657645.83 15973155.97 20703786.39 15945690.95 13687418.85 16329797.06 18601141.97 12511638.77 8165170.946 6490295.399 5091594.198 9933716.96 8779040.124 16932100.22 9939271.56 10005267.34 8113577.692 11258593.2 9625849.996 12341068.1 8997396.325 9067219.924 6181526.75 5676948.383 4999803.148 8033225.013 11794731.37 12337275.32 14998315.97 10133922.12 10131393.06 10489368.21 15609057.5 9859904.76 13435242.92 6561603.52 5651785.381 7095156.955 5269400.078 11739811.66 11701082.09 21116796.96 12233385.12 - - - - - 130.5216 293.1 4 130.5258_146.7 0 1009213.946 954717.5401 874459.168 1096253.627 1216424.946 605075.559 370253.5432 1427099.187 1255953.845 885976.2107 1347231.556 1426262.095 1030961.667 1341178.063 1315691.72 1344380.405 1202999.47 1361209.617 1408714.68 2014083.709 1731497.799 1732451.59 1070210.684 2024455.91 1342144.752 1505791.556 1927652.346 2051900.457 2196003.188 2231476.347 1528132.263 874487.643 1126298.891 1710707.398 1559757.524 1766085.434 1738816.605 1652827.943 1555020.209 1766185.461 1387783.121 1477883.135 1629535.149 1181976.766 1461590.323 1619567.925 2831880.868 1438811.783 2179194.598 2096318.515 2868850.156 1498608.429 1811497.618 1653759.544 1900414.513 1163282.263 1720698.547 1265152.742 1362217.847 1367743.032 1481683.488 1676037.23 3903416.894 1542262.161 1115135.35 1808559.018 1573355.649 1670230.282 1546251.55 983816.1268 1239516.065 577650.9813 644240.9742 1204822.772 1753785.415 1047084.697 1161842.266 1560029.761 773359.0645 1529725.209 1329405.229 1305717.6 1526258.022 1588991.242 1212714.391 1605773.423 1380572.642 1260513.045 1425842.566 1196575.381 1315599.593 1246877.217 1134959.82 2095447.867 1346327.165 1632812.905 1198169.898 2008564.298 2352851.964 1220959.189 1207887.607 1930261.611 1018748.649 1662145.014 1167065.551 1883475.332 1429629.774 1517659.664 1512932.255 1205870.979 1800356.832 1622108.257 1691222.606 1481731.275 1448705.667 1420504.521 1672152.621 1429358.865 1737337.098 1035783.017 1227582.118 1784215.79 1386953.973 2321051.988 1687017.183 1795276.651 1830898.262 2054173.472 1531167.992 1889179.195 1880600.824 1067591.222 1894490.198 2097689.007 1946901.43 550558.6161 1799752.561 749209.9902 2049386.565 1122004.947 1377812.685 308191.2676 2214541.404 1811398.705 2374983.896 1221898.93 1008955.271 1160319.088 1142736.64 1964492.502 1868820.195 1602115.786 1769080.369 474713.9706 1968976.647 1725091.461 2040688.637 2003900.053 646645.6783 1689182.423 554297.9029 1838383.249 1883839.226 1806894.706 1899083.545 1290068.044 1671902.031 1659267.42 1640960.118 2065051.695 1919054.271 1742048.967 1239889.518 2205081.318 2101935.177 1065513.211 1789820.312 636385.843 706899.6428 1542708.964 1057129.356 1705114.178 1144825.564 526324.8457 997872.9828 967813.7024 1259376.493 1332175.185 1312102.232 676816.445 C01075 N-Sulfo-D-glucosamine M+2H Unique InChIKey=PRDZVHCOEWJPOB-QZABAPFNSA-N 130.5258 146.7 4 130.5333_116.8 7948584.917 1170457.998 7622718.54 4763741.27 4981955.469 1256447.826 1319713.976 4680372.527 3959814.516 2974462.743 1389933.642 1204660.577 1265558.675 2593840.145 137498.8607 3084338.735 3129784.565 6955912.064 4721753.382 2364368.367 1062160.579 1159865.052 3100022.738 1580518.799 1183399.032 1338380.609 2747077.23 2143644.938 1960118.753 1132183.95 1699780.835 2215138.944 1498138.789 2485283.292 2415093.142 983759.2878 1685160.454 1684680.559 1518740.669 1479871.05 2796007.364 1344018.425 1310986.451 868639.9793 231648.4396 1350730.274 0 2113833.918 0 709216.0074 304480.7972 3013866.855 2858493.45 2551772.617 3512948.926 5317198.535 6392906.45 3701831.573 3580839.43 1121008.226 1460393.094 3279409.291 4506788.032 2686577.242 2472987.64 1726464.352 3646750.357 1394459.066 2413511.262 2971495.927 1288566.398 3089045.778 468979.8861 319266.7733 2684207.443 1981824.491 711030.5843 256508.9775 1140882.36 899030.8984 1805875.913 2802914.762 722993.427 2112399.159 1262192.539 913142.441 1173338.083 547083.0047 345208.7467 750221.1554 1069589.164 1399116.164 830187.5257 739170.7574 224968.1742 195536.4712 259089.1499 221981.7054 2133008.474 0 1990629.961 1590498.893 3700815.165 1521531.135 2607861.136 2942887.139 3242632.603 5416981.145 1216070.451 1212966.331 1826354.385 853893.4452 2809116.9 4006972.002 1415688.458 4344535.047 2608949.8 2622451.772 2134908.081 111437.3543 625240.6977 432497.9894 2593944.436 1276101.432 3244113.778 2700298.118 1632276.503 2925466.401 2054425.243 0 1843682.55 2887522.39 1995213.14 1221936.435 2690436.664 2918331.896 0 616099.2006 2487252.198 2833086.55 850416.386 1851490.461 3818980.693 490998.5983 459538.4331 2846465.739 635494.8559 0 462831.0611 2280945.366 3245342.813 3278315.509 647020.2235 3261960.03 3157864.765 643009.3516 2427897.597 3067441.643 2302481.685 3534070.625 3362331.288 1992504.419 3099790.356 0 2758189.914 1013583.134 1495355.749 1371570.463 3407024.608 2024048.026 862960.2895 0 1010647.482 3197471.471 1438945.992 1398027.979 799995.5685 0 1296916.527 1871752.676 2311836.722 775382.2579 1412122.043 2282893.743 2701565.532 2100940.869 0 0 0 3816196.359 1408304.857 - - - - - 130.5333 116.8 4 130.5334_12.5 1159531.531 709545.3317 815327.7303 554863.6916 640102.6369 598345.7373 338157.1979 284631.5426 234830.7813 265017.2487 165697.1483 182164.6479 133032.4436 142149.0475 138453.0494 124290.77 140888.9298 131354.0516 100036.6013 164040.0245 138090.6825 137149.498 247665.2797 115865.1578 231688.833 118936.2123 212738.6091 48516.43722 123580.2151 153057.5634 105420.414 134745.9236 135056.9596 122763.4091 73736.37908 177952.47 122988.8339 95265.34822 128142.5553 91534.17235 182355.2539 145488.781 81153.14332 114628.7313 147772.6433 143166.6899 89408.78947 86345.81158 174511.6901 479607.0717 304591.7214 250934.6814 273784.149 309414.7187 241112.5661 572647.4069 148838.077 329014.3213 236533.4283 438523.1361 78534.04587 326141.4024 132623.0199 441572.9726 42248.00434 367371.9724 184421.6281 299780.2796 156046.6728 163479.6033 161916.0342 269776.4072 141394.7864 132287.514 251545.1268 18865.7916 0 0 0 285420.8651 83084.49439 334179.9968 176973.556 229702.9739 98217.32572 55304.4445 61264.65544 78321.26658 445340.8396 104250.8539 405571.0353 225483.2498 241470.386 277975.9807 377684.1973 304660.2571 294505.8236 210129.7345 143280.2377 341193.2973 176921.3605 337389.7106 257762.1802 419093.3728 81790.98402 286754.573 114189.6136 251478.0319 86099.88671 259993.1811 189487.0021 109086.0108 121516.2526 512505.144 53534.88343 350711.1138 212586.4019 329039.1652 115869.2803 117128.5879 280415.5568 90282.68164 92987.58225 404042.7448 308770.7737 424026.177 416032.2731 250846.1657 222843.1656 53580.9017 60019.91914 50516.26214 308216.7845 348384.0939 203317.2611 110985.5918 359314.7597 201136.7033 128013.6778 107054.1274 296283.0091 158719.3661 263094.1043 237425.6463 214587.3116 130407.562 445241.8941 162773.4941 162883.8436 192916.7327 179319.9769 177255.5924 295601.1845 61121.23448 260344.0955 182937.7427 67476.51671 121461.1887 453844.0619 366384.4454 306142.9569 82402.55954 292401.0491 49529.44417 31876.07106 193197.6995 74246.45839 103783.1991 206552.5352 290007.3138 196065.0887 0 228967.9136 335522.2374 360814.3423 480852.5259 42950.91642 310648.6118 142804.4792 344980.4626 485252.0755 396960.5935 219578.0201 46153.17396 73858.11305 263815.4361 278038.6375 275174.6436 219486.3452 150413.5015 295448.3929 - - - - - 130.5334 12.5 4 130.5896_75.6 0 0 0 0 3529213.668 3195149.014 96772.35615 0 906396.3618 489653.9947 11156.50908 0 0 525111.3282 0 734568.7626 72283.74829 0 314076.6398 0 195914.6556 204969.0829 414822.0353 736267.1248 2550010.121 2516490.519 746711.3401 406617.5556 1082694.891 1937406.195 0 379707.0024 225094.2907 982806.2321 1026109.539 0 0 0 319767.6311 596859.9554 1193930.492 1269648.754 797358.6666 723898.3181 1980029.719 1960894.182 0 0 0 0 0 0 675703.6515 521413.8953 967813.1474 650291.0012 0 743358.0674 825354.6153 3749376.667 0 0 0 452530.6213 0 0 0 1136751.277 776164.3426 1034335.073 0 3914465.642 470785.3366 477469.2215 523169.6615 554859.5819 626985.5372 976861.4967 364397.0153 0 773713.6367 826920.9839 661999.5954 2006371.843 486379.8069 0 1055105.815 812764.0207 493815.2728 1148031.445 642861.0992 435529.1344 908653.0208 842731.1137 0 0 0 0 0 0 144471.3344 262420.7734 558175.738 1007783.683 788730.427 1972604.286 0 4726454.096 435239.7541 379373.3212 325035.6498 1090655.17 521056.3741 1435750.398 715166.8779 0 324977.5744 1901570.15 1263508.829 858803.1858 125923.56 215847.6558 0 1339572.962 394927.9152 0 514102.7867 366236.5852 610567.6751 658045.766 256892.3308 318619.3641 460679.6981 2822076.727 626289.3925 0 0 308789.5826 715478.5631 397341.5951 802380.2319 596778.7399 0 0 0 0 0 0 577437.2497 563357.8131 458504.0621 1200682.528 588549.7566 4024568.023 1047465.768 684306.8371 791937.8421 0 552452.4365 807691.3888 1072843.897 701864.4352 751633.1373 1061257.782 0 548125.5834 577088.5414 600774.7168 690132.0886 789704.4023 538711.6232 2188594.444 1330450.885 798230.1067 593305.6102 665160.8514 562070.424 863474.63 420514.2528 646555.9648 1565797.173 412538.9568 2089473.628 585193.7788 411104.9473 850936.647 643019.6205 0 0 0 0 - - - - - 130.5896 75.6 4 130.933_135.3 547432.3642 1069503.074 489384.1911 1337646.232 1425809.969 1442323.753 1791641.421 1662199.299 1188550.809 981439.8953 2007340.441 1358928.579 1438708.26 1582293.501 1776192.299 1273641.65 1459423.29 1233619.826 1807420.709 1214776.44 2332069.066 1940834.888 900755.1888 1702397.938 2510377.96 1519405.536 1020877.223 2038522.762 1559963.252 1301047.584 1562215.341 1536683.983 1295787.961 2815842.529 2344258.001 1291959.619 2140724.871 1978900.431 1855669.886 1706747.088 1390606.15 1452637.274 1906237.771 1000055.769 1528560.959 1469200.499 1086578.309 1948388.08 902246.5956 597288.7365 387235.51 322683.2765 1307852.778 1101228.431 1328518.543 1222344.796 1160261.276 1642493.935 1884572.992 1336765.042 1781778.893 1850209.639 1779183.542 1818893.261 1449714.873 1972718.728 2382662.619 2327404.985 2175999 2287824.749 2142075.035 2244841.814 778732.4906 1926801.511 1849353.059 2000218.915 2177600.604 1735702.597 1740304.506 1565302.743 1752963.955 1769583.591 975478.5688 1216178.846 2165488.114 2543171.398 1877454.276 1785615.288 2087439.773 1653972.101 1602617.169 2434574.754 1738490.607 1523299.895 499168.8294 314167.2821 588251.9645 393167.9983 457248.3733 427104.2961 1335154.377 1503698.39 1401562.788 1809613.237 1528591.749 1932217.73 1851108.383 2836767.227 2666074.964 2011146.914 1374040.91 1264393.539 1213869.041 1294534.773 1233392.563 1475871.921 1932141.266 1387345.279 2265174.187 1292888.591 1942765.93 1699423.985 1890844.231 1959642.29 1498418.287 1205556.299 2194399.446 1633193.463 2004283.507 1930897.625 1231466.436 1406040.97 2401536.459 1994585.887 2105482.27 1629598.721 1777229.595 1421472.736 1666965.143 2171224.625 1474393.518 1543941.363 1075615.082 518195.3164 320708.5284 317653.4969 617470.559 439376.941 1580915.32 2084342.879 1567783.953 2429969.532 2293310.971 2084825.762 2285090.321 1540522.273 1425293.739 1243508.259 1136219.047 1834209.057 1866524.766 2508110.01 1299221.529 1183766.026 1152723.532 1514392.26 1564342.709 2383643.879 2391677.8 1507340.694 1478338.801 1005030.683 1333818.928 1306421.702 1424325.15 2646782.699 1749850.409 1241726.041 1696712.512 1393506.448 2093516.234 1896447.242 1341833.788 1346887.111 1893906.814 1600744.211 1354115.17 1080340.227 296585.9845 833512.1026 1568232.949 - - - - - 130.933 135.3 4 130.933_289.7 475640.283 732345.9469 446100.3421 400630.8823 763527.6828 428824.1485 525243.0129 639893.0491 722518.1712 816113.9664 224627.2217 1144197.354 644184.9007 582956.5558 810515.0854 834018.7774 924839.0779 763662.16 860341.4153 648428.5436 749862.0744 980132.9833 524262.3444 548507.881 674942.4309 311854.381 799023.9476 517300.2963 675135.2661 772359.0906 603960.0507 949095.0808 802558.4136 969240.0151 935711.1133 568679.4569 824114.7239 289208.9326 785281.5857 864606.3081 874266.146 862871.1086 713280.4774 842100.7286 929971.4119 553454.6745 383749.7154 357335.893 403497.4028 705189.4932 568127.0281 631597.6398 327984.9637 703603.8984 684245.0314 762604.6271 717564.7699 600844.0745 477787.6413 595957.454 612208.5553 1093177.395 611219.6754 861401.2943 759769.152 671795.0409 859798.4323 982063.2303 312700.1622 1339511.415 788793.6719 758128.767 601907.0041 288986.3056 668709.1912 458652.916 939312.2746 442139.486 502636.4849 680278.222 670637.4737 1167757.464 800128.5992 579581.4976 873457.1275 496026.7961 872167.7318 995137.829 620762.4655 434566.1541 462517.1184 846456.5239 594804.8678 714952.4402 464297.3013 522058.1115 412897.7977 506886.1039 440766.9253 612484.77 456071.2859 763628.2893 1108218.94 687546.835 629461.0675 802858.8239 782683.586 894725.9013 832975.5336 547705.7068 880003.7022 844644.0727 633801.4464 933459.9171 821706.7754 756996.7118 899290.9619 776527.3767 230707.2177 697366.951 331177.3852 424335.689 684873.5388 492008.2225 570213.4043 367232.9039 675060.7042 585310.7664 707397.5327 837877.9635 402122.0194 773836.744 1196126.002 681993.2442 744878.8093 542991.5518 741710.3812 826164.3494 595735.5813 453937.5032 601697.6212 907291.7802 623039.609 593050.4962 509603.7816 599782.7246 475257.4166 479958.7686 411919.0411 223099.9918 675281.1054 641025.2901 920448.7202 1132830.287 776891.2326 613481.1749 1092950.393 857692.0638 1023945.1 700450.7455 256649.9923 475897.9537 524473.3771 500907.4596 461240.3978 834749.0041 612797.4593 367868.516 565543.2287 730333.2972 670655.2308 933873.4802 870742.1573 888707.795 364436.3387 629836.6301 769224.8467 908978.5502 429307.3794 495083.1278 780263.5721 715514.587 1042156.209 661272.2462 899618.3449 763769.7417 511207.0514 612794.7394 552844.0028 531787.5356 691102.7797 - - - - - 130.933 289.7 4 130.9583_289.4 1482805.723 929303.7982 657854.6512 0 1707648.213 2566912.084 3261250.231 3150384.55 3076127.416 3339036.886 2825391.282 3089124.06 4731784.261 3141990.24 1571124.383 1476284.01 2165302.765 1613363.673 1337509.628 1762391.219 2461239.457 1933546.335 3631069.008 1791498.806 2160237.106 3329057.278 2010056.928 1751207.44 1863909.508 1518445.066 1768239.484 2524946.085 2650992.357 2925526.73 1725239.79 2986444.681 1779791.968 2437489.058 1962346.8 1694533.954 2464610.396 2066429.9 1516567.183 1313846.713 1386336.442 2766697.717 477616.5799 153548.7743 0 443751.2762 538420.2816 320245.0046 2031643.555 3607365.818 2265494.088 2018171.366 2451638.844 2289199.66 3478228.601 2622511.07 2848000.864 3238024.455 2567325.201 1769079.393 1511415.918 3017451.616 2495900.837 2071849.72 3351634.637 2976318.528 3324629.886 2257067.915 2807583.213 2426454.317 2837987.282 2787220.201 1903646.553 1537466.994 1110415.309 1757079.651 1414087.614 1469972.651 1437958.398 2593842.269 2563590.759 2200328.981 2886254.491 3112231.606 2254305.223 2939412.626 2878456.991 3028216.787 2629580.119 1112991.097 234484.4326 152480.3548 273251.7713 289165.7426 241409.4575 547815.8086 2121897.393 2403580.135 2387827.609 2940647.253 2935553.556 3210559.344 3068559.574 2175008.417 2468261.689 1553758.405 1654234.328 1377548.587 1849819.037 1232874.99 1223070.128 1754992.191 2205333.995 2365413.006 3034440.2 1943134.528 3419437.394 2370961.136 3293189.441 3333664.513 3307756.826 2957698.616 3330665.888 2228532.789 1788814.394 2094254.498 1501036.643 1566182.548 2976930.766 3096827.271 3050025.899 2899617.155 2823928.951 2875921.778 3049760.606 2310734.308 1725237.578 1185964.171 315861.5166 195184.0088 136920.1367 164136.7995 523196.0411 547499.4921 2482548.456 3188386.981 2987510.782 3507499.124 2689733.246 2875442.209 2880899.021 2793391.989 1955194.817 1501540.002 1233343.366 2918033.915 3268062.45 2102958.906 2121129.479 2833270.101 1536132.144 2465204.095 3381251.036 2349291.365 2781034.116 1697326.639 1914139.069 1601191.862 1747968.23 1912025.655 1988928.689 3341439.475 3201939.939 2769695.617 2982614.381 3305440.825 1635839.598 3154832.879 2200750.165 1648891.392 1766885.884 1935490.314 2509747.707 443276.2791 399549.5458 556065.1498 459959.184 C18243 235-Trichloromaleylacetate M+2H Unique NA 130.9583 289.4 4 130.9665_286.8 8490704.72 14573185.12 10664030.43 3510686.677 9104960.172 18912969.22 29310979.68 32093584.85 26435135.07 30080733.13 30766529.59 36775576.51 33522438.98 37744282.92 33153106.4 38974075.29 33780008.3 26854017.44 41485119.87 42319859.17 26917022.54 26701755.24 38004606.84 45035933.99 23617308.78 28376670.49 38599649.9 31618623.69 41735027.47 32011787.73 44798481.18 20224632.39 36856787.87 30857332.8 11733272.6 23057622.5 28219013.75 34255710.38 15798133.94 33039176.61 27097502.65 40693653.29 33689672.42 34519980.16 24793238.71 22429620.69 8878789.711 17024524.9 8193288.432 12202605.22 10310380.51 10605639.38 31984666.68 26797194.81 44582240.25 35418300.72 31642431.35 41244404.88 24601456.34 36447050.41 32568760.3 37418223.35 27090490.25 50465591.91 25633869.78 37758017.54 36122312.27 36233027.01 16413634.45 45705755.28 28357076.32 41826795.45 28435937.82 28277862.09 28505136.79 27209785.56 36722537.78 32505096.34 31472115.89 22137052.56 36752083.21 44837147.46 36906492.28 27681698.81 35403694.67 34543692.42 21545700.82 19579099.27 29144732.17 31637277.97 23904609.89 20047608.79 16606924.28 26865976.77 8367459.453 9056886.212 5922842.656 10379576.95 7094325.831 10495331.56 17199595.55 23944397.75 36852342.7 25681035.41 24303163.78 31855215.17 36476501.72 52497652.07 37202659.06 29416305.73 28040632.29 26394257.3 24139422.03 36162833.22 34825150.34 30555854.83 30238767.99 21433781.27 34604435.35 28452872.42 29774644.01 29639805.28 30269685.62 31684426.59 35301360.63 39776487.78 35070418.72 40363316.52 31616974.1 29885440.82 27085519.97 23358070.06 35404889.59 22546367.3 19440519.84 26638170.51 31009172.34 28410099.94 14575137.41 35886989.86 21912656.52 12442354.73 15890831.12 12755975.12 12276575.22 10551407.18 8638635.669 8333124.505 21894309.03 19615468.06 47277210.83 28871165.52 31578125.56 46712935.72 47042356.96 30691555.08 42670056.44 41290003.23 38384318.35 24983015.27 28567296.63 22492132.51 24046603.56 29895835.7 24438154.62 29603607.5 28199565.95 29895933.74 30851565.21 21093121.65 31257622.86 24255784.76 36043189.35 25315293.49 28411295.78 26797988.91 33421745.28 27691744.59 40306484.43 26442414.25 34147090.08 26098337.67 37177063.01 30245347.68 29830040.3 28363908.48 24633457.05 12445472.55 9035418.527 6946220.907 18706475.74 C14860 22-Dichloro-11-ethanediol M+H Unique NA 130.9665 286.8 3 130.9666_10.4 2320898.688 1650331.618 1939014.248 1994574.478 1622012.716 1662518.019 1295733.28 1293331.819 1290936.36 1482056.475 1704163.434 1392870.865 1388153.889 1441592.464 1630762.457 1576396.715 1716735.635 1349695.697 1579631.234 1457665.426 1425762.458 1289062.821 1157658.74 1074999.784 1675630.867 1276774.868 1309765.132 1294922.79 1479949.104 1191713.972 1257618.635 1108876.401 1413704.256 1150551.586 1013868.995 946767.3216 1162460.462 1293814.848 1155839.218 1188925.031 1371931.361 1217743.286 1597737.143 963696.8674 1496449.397 1115733.638 829608.277 619505.2625 884002.3474 1065197.864 1096233.49 1047686.847 1214618.154 1510376.018 1243057.135 1720498.193 1315719.972 1234436.8 1298082.079 1399192.885 1484481.479 1504322.251 1888405.445 2437746.007 1233959.371 1547032.579 1106227.685 1297519.951 1015336.133 1039319.228 1155808.698 1127441.28 1228069.126 993267.2456 1151767.322 1276154.934 1381612.38 1439054.199 1153602.708 1315531.559 1202920.98 1096346.883 1291787.35 1447696.313 1477783.996 1594952.445 1549518.941 1083344.991 1191118.364 1302024.581 1416953.16 1420078.053 1270170.655 1565005.813 1070781.808 988101.9589 1146547.413 557820.441 815798.6852 938104.5928 1051762.679 887518.0589 1328346.304 1047287.896 1042627.208 1208405.773 1574769.986 1595474.499 1465610.038 1547585.913 1818350.92 1346777.459 2026346.586 1839989.625 1211763.261 1346439.748 1249402.819 1210893.061 1226376.837 1583952.633 1359506.301 1296084.427 1241954.033 1217458.1 1608260.327 1557997.024 1532593.522 1522741.993 1311244.506 1436879.876 1215640.161 1137883.567 1339014.785 1431837.571 1564806.354 1578989.268 1110385.138 1200656.644 1352357.859 1338156.729 1513483.209 1552891.661 1180697.618 920855.6591 795047.9302 543941.4392 1046979.14 992676.6569 1150609.084 1112459.597 1014239.337 1289362.457 1062367.761 1180791.907 1228701.939 1747262.951 1204852.508 1834424.631 1555329.65 1218411.983 1392421.776 1704282.478 1735538.995 1295452.388 1345071.747 1489857.691 1258917.053 1313720.055 1243582.818 1550293.019 1724306.636 1104809.05 1493059.228 1559779.51 1504513.379 1407680.381 1415615.178 1647191.875 1391042.587 1378227.942 1612051.45 1545849.532 1734052.734 1407154.793 1129602.584 1287101.199 1491141.28 1142261.719 1127732.648 797719.4232 962872.8348 C14860 22-Dichloro-11-ethanediol M+H Unique NA 130.9666 10.4 3 130.9774_146.6 245253.4004 834016.9881 92524.80208 0 409620.9074 471255.2171 655709.4581 520191.1567 474601.6833 449919.9517 468210.3456 461706.8357 500650.2914 494226.8541 703934.2692 613946.886 695331.59 639611.7104 562950.5786 643465.0673 548613.3677 435064.9151 535996.481 549439.8429 464130.5281 477935.0981 477877.2483 686488.6932 691545.6068 727806.81 687378.3093 656207.1775 508402.8617 488199.8991 485181.4832 452954.9465 406473.7406 542881.658 475076.8272 523041.3145 530296.5182 590729.0349 572095.7755 679812.6924 514303.8877 502009.4075 516447.3263 0 0 306104.6534 158461.7243 131526.3121 478090.598 569435.1033 585324.9049 729333.5575 931289.2519 688546.4525 545610.7613 599753.2255 607374.6838 547184.2655 520759.4327 450773.1417 371014.2891 301746.1117 423259.1592 363956.8317 425051.8531 447853.7411 435435.6853 350034.8815 549579.4884 526377.4253 486630.5813 436662.7595 553545.9491 719502.0705 730710.8593 698586.7687 825332.5268 708775.0461 660732.0148 570614.2601 465325.7886 376867.6598 452063.0265 649377.5313 743967.146 393573.0287 484247.6614 487434.8167 455015.4513 657876.72 389725.3902 434322.2531 272777.4473 351961.1168 416136.9531 457544.1117 492189.1331 491628.9027 885103.6063 549037.4922 412906.0105 485614.2401 449804.5767 382399.9017 518657.6156 569017.0398 801065.1374 576739.7439 641029.1892 508089.2776 540704.6659 563492.8794 680084.8228 469722.8116 617178.2209 442284.4452 521777.9547 703603.9807 399142.1952 454095.2684 668516.8462 420079.6046 424834.951 515776.817 538611.0151 452896.3633 526595.816 623092.1983 503235.0494 597810.8993 428475.547 494356.1187 414820.5318 407383.3529 423702.468 441112.8904 445274.645 796228.6419 279290.7568 190442.8421 464899.2398 473505.6425 478289.9113 331322.8758 648083.6858 677255.5057 361251.9581 549404.0681 603208.2071 588803.929 500951.867 572054.1742 537691.1264 581637.1535 601817.7327 682550.4175 548244.2903 433481.0865 315906.5693 370215.0561 584302.1986 391037.7345 454213.7821 875177.226 725434.4258 524998.002 450961.4421 613775.4423 623197.7117 470727.2858 373168.1942 301180.501 381702.8558 452815.9017 627925.3247 416608.7626 451494.303 409757.4823 525032.8102 609865.4505 534015.5341 680709.2887 523040.5992 526269.24 422035.501 89007.80667 257880.6464 - - - - - 130.9774 146.6 4 130.9774_289.4 957835.2557 447845.9382 534117.1333 534756.7829 750310.4602 753335.722 629481.2126 729689.4052 672968.399 866047.9721 593174.327 855564.708 637531.4369 638986.7177 518025.4215 908092.8579 683037.5446 552602.6947 499646.6972 723461.4023 475814.0396 933748.4856 624838.7919 1057916.642 632331.3664 649534.8828 762065.5349 468475.2306 646719.1765 1055725.733 388023.4115 1094062.772 626647.0345 824383.5062 412331.594 427693.1691 229963.9364 698113.8048 955486.5872 688382.8935 617380.1655 644106.4107 263135.6029 833002.3633 443488.8323 735353.7676 335329.14 220708.5499 0 510884.6566 450388.5311 444693.5471 284985.5757 301313.9283 515182.0537 342937.8734 707878.1998 935535.972 399942.9584 694736.4919 670710.0692 1085771.816 1011720.194 439995.5328 911337.2291 1009232.343 851371.9671 504910.5211 369616.7844 808782.882 688586.3774 540694.9674 409585.5768 682237.6008 660117.677 547767.416 641785.8726 645295.9379 775515.9216 673344.2646 889583.1658 928206.3234 879696.1526 825717.4654 686525.1196 991024.9312 626558.0283 556057.8142 820981.4017 453210.7787 722006.9992 398062.4356 615417.943 1022780.888 567125.0932 295369.0615 432753.6908 424470.29 262271.313 239797.216 672699.3061 350705.4794 478572.934 552009.1005 731203.7352 841998.5963 952715.6324 741542.4602 1031955.324 592401.1934 911458.1249 833516.1101 593384.9021 692547.8081 728654.6311 674986.4733 899258.2693 765865.6805 1062596.605 695093.7992 475210.8916 923275.5259 463353.4662 503094.9417 529384.0229 551860.1211 510466.9756 789967.4329 593949.6896 643641.6542 576324.3159 550352.9833 457155.9236 407248.2724 792193.6742 605984.5561 584298.9381 738694.0632 545135.5916 628696.5754 793807.0988 810510.1344 716559.2835 516207.3516 458844.0602 532098.3383 230313.6545 553346.5912 782134.3821 611673.8902 1300089.008 436018.8505 734519.7134 682313.4978 676575.8084 548150.5745 830644.004 708179.7386 1026005.642 873141.2443 702709.0296 456415.1168 0 181837.8182 0 631453.2007 399106.5294 750281.0989 806351.0005 601265.331 1154853.564 469852.2681 714604.5258 857866.446 583978.4487 466992.2371 438044.1549 617677.4581 379766.8 617908.0821 602621.8994 562638.0197 674738.5286 691557.92 1336079.568 988209.0171 756670.2643 487662.4611 348266.7975 555544.8637 957591.4818 - - - - - 130.9774 289.4 4 130.989_163 759691.6588 2709455.313 2228084.484 0 2233286.904 2133981.703 0 2840900.821 957021.0019 1082125.83 1868760.819 1880430.163 1661366.044 2275435.156 2180452.811 2629915.584 1284409.246 1081911.745 1722254.415 1751686.354 2060887.052 2566629.51 2233926.169 1613160.182 1353807.198 1601659.393 2250020.008 2237380.959 2433139.964 2077154.504 1528083.914 1110410.542 1909752.416 1482140.544 2376236.881 1448631.567 1563746.386 1690245.87 1159662.452 1274950.655 1607506.597 1681359.398 1423778.19 2081068.277 1915921.322 1562084.528 4414655.767 4092404.407 4502220.8 3497863.718 3677119.95 3597342.707 1500080.2 2580586.474 2218658.176 1983019.728 2222515.89 1040473.911 2434057.528 1431357.286 1020618.693 489957.5207 763586.7259 2231888.012 1702354.755 1427408.884 2182135.163 1247255.742 1908944.448 1735129.078 2204498.144 1599559.189 1361513.831 1585754.732 2709656.749 2737830.517 2308176.669 2374072.121 2562864.709 2362852.762 2071355.894 1072319.433 1183187.198 2209808.256 879743.874 2170722.469 1568468.268 2109217.895 2212716.24 2203865.124 2427756.43 2300407.427 2067706.462 2183522.784 3517973.26 3433963.395 2420072.095 3242428.38 3887000.984 3294172.73 1936425.426 1948196.178 1159066.88 2115729.614 2156249.948 2123096.443 1548575.73 1725085.699 2433774.212 1570618.448 1963766.346 2248621.853 1523229.956 1358638.629 1475217.085 2040006.096 1377435.598 1173740.92 1524363.634 1131075.702 1829476.535 1971782.047 1416019.02 2385804.785 3782740.015 1353741.583 884884.9565 1925869.694 2393731.29 3028883.226 1098216.131 1486436.941 2671413.15 2675212.105 2228847.878 2005140.289 2255991.917 2000000.608 2059136.282 2376475.624 1547650.948 1817013.93 3845115.43 3870212.101 3059094.62 3705441.034 3915006.245 4218772.199 2371426.2 2374893.684 1484000.057 1080165.902 2362115.234 1371532.135 1657191.423 2013901.028 2174903.575 1460547.702 1716491.79 1410550.581 2096145.796 1706739.109 854816.7891 1162151.818 1155453.352 1574840.188 1568617.165 1526215.757 1825139.911 1424474.566 2149106.513 383076.3398 1126938.137 1252172.725 1557698.632 2983664.59 1635958.617 1459051.885 2434656.491 2146915.817 2019924.121 2366001.271 2339626.363 1913818.605 1053438.273 1553879.644 1714781.82 3889754.114 4029690.87 3533669.495 2102653.273 C11353 2-Hydroxy-3-chloropenta-24-dienoate M+H-H2O Unique NA 130.989 163 4 130.9891_274.8 438225.5687 709085.4568 606377.4126 215261.8186 326890.5026 586747.8552 416778.1778 521222.8517 497754.0203 350480.5428 447525.8071 636653.641 551502.0656 700194.5221 707647.6695 590735.207 561118.1633 563939.4028 484043.9906 588031.2953 400608.1467 882968.1485 491153.8126 688584.7484 800708.866 673062.8561 541954.3344 451400.3093 895539.8305 219526.9654 683222.0051 749887.1476 618972.6795 620634.9717 692238.6267 496096.5048 443578.7587 476482.1732 505456.4519 395160.3184 419851.0898 771325.2837 596171.6907 442238.8938 418068.1858 583749.8778 420883.753 577435.6751 516355.6911 761189.3635 643008.4515 436553.0499 641255.8596 495349.9621 731983.4721 510012.3391 715782.0224 455792.1811 653916.7195 579116.3416 723628.4029 595048.6342 676917.5467 466107.9423 623490.4085 459635.1661 502354.5493 881734.161 463406.6168 551282.6094 542435.8317 182632.0685 546229.682 369535.8276 440010.9055 671480.5737 779088.8511 744496.2053 717927.3308 584382.0657 555884.2923 657994.5396 583678.2831 466603.9861 422990.0621 630942.9887 475188.8324 523121.192 505640.4333 422333.6079 331008.4305 642282.2693 553652.6369 488729.4205 467463.121 409358.4303 531410.8688 372622.3682 637892.055 405493.1471 643904.0879 787648.0423 738875.8131 703012.6847 562006.9461 493569.2818 607834.476 493034.0498 837812.8352 211181.4061 547740.3728 629118.5353 431076.4231 340929.1735 676775.6057 827379.3207 346240.1227 232731.4191 439624.6209 628619.872 597349.9871 811766.3563 561823.7335 663327.9483 425099.112 534393.1868 569407.4794 789258.9096 178209.4169 596669.2193 581935.7493 749205.9011 598553.0585 212594.2855 576904.4209 580242.8796 516512.5971 489998.4829 498955.5845 645745.4485 567097.7447 535863.3202 816723.0699 426695.204 537881.9833 519849.5488 494221.7758 553280.5108 505707.1676 627710.4128 625209.0588 480548.8578 572638.4405 709089.2661 659593.6481 519070.4124 409605.8951 852708.914 546124.7912 789654.4682 652835.4862 565809.971 490559.3871 174972.0517 328155.7755 682424.775 572361.3645 488233.163 627684.2073 721646.8493 803576.3391 682052.4641 403161.5609 422932.3882 608415.4405 400476.7679 411835.9255 316708.0942 408597.6196 535520.1625 418699.8684 762487.2775 527874.8461 771428.4915 683462.1322 668638.0865 503845.9326 340802.5215 491951.1587 387525.462 569273.2613 C11353 2-Hydroxy-3-chloropenta-24-dienoate M+H-H2O Unique NA 130.9891 274.8 4 130.991_79.2 1047295.181 0 1654635.622 0 475640.5204 483262.7342 80332.01281 209599.9045 736185.1798 663135.4672 727287.8362 1711021.616 939961.7968 458584.489 1266127.211 1266853.37 869179.8245 83006.79486 459297.7047 637492.7293 583155.7794 603693.5353 90785.21996 814563.0334 480614.2849 501702.3505 1365278.476 814164.0253 1043935.971 1060679.134 996898.1011 530539.8306 791413.8726 927605.491 626790.0306 1237445.942 1653782.262 1620160.702 434362.8267 900856.7778 987652.6297 1289392.414 420172.155 897656.6798 433063.5958 381838.373 0 0 0 0 1822721.826 2062555.221 628954.2878 150676.8637 521199.2616 905957.4734 455139.1424 538937.3018 361399.3245 1377601.422 477937.1545 686321.1961 1305629.974 665333.5005 748361.7914 463902.587 477900.6871 903001.8087 754429.3456 1069089.906 565269.9558 279650.546 136288.877 529588.1269 780573.3592 567436.3927 538464.1253 504852.3873 309887.9189 742615.691 617154.59 338642.282 829990.3623 1510792.724 543107.6479 3707175.307 727434.8748 437105.7609 411464.1877 791091.7438 1247459.881 724625.5302 337878.2663 340511.1265 1760021.215 1831406.483 771812.3908 0 2953045.832 885845.0302 1485585.089 108194.0082 626928.114 1331932.865 1804063.991 325010.9785 746941.364 675486.9056 640016.0644 561868.8624 1218531.06 604147.7302 483725.9919 581040.1559 535012.2589 383588.0612 374950.5004 624571.8098 643153.694 636512.5946 1885279.187 76486.19015 787730.2159 688102.0625 1441541.659 588576.531 762656.1671 366815.3868 1617404.183 1627562.746 496933.5567 674961.1352 1059948.989 1279236.214 1571816.094 296467.4451 304215.3944 458507.6728 349283.7105 281193.1163 244628.0863 252975.4405 891716.1326 2076295.759 0 919556.4185 606365.7959 1989599.445 521707.717 279337.1787 596705.1891 827499.9255 402849.6731 471432.0475 596285.9202 552959.0277 687355.0947 1176427.048 594160.1488 935998.7773 565986.7338 866209.9158 0 0 0 719314.1719 499075.0791 549604.8759 455157.0668 630078.8577 741718.107 1126560.643 1487096.407 677965.6828 1132607.438 915691.4225 638861.1418 652732.0942 896208.9517 674105.1596 1203427.405 842905.5294 594970.4373 616444.9654 850466.2601 1895436.367 360801.5392 979992.2392 782823.4154 0 513971.0157 C11353;C17948 2-Hydroxy-3-chloropenta-24-dienoate;Deamino-alpha-keto-demethylphosphinothricin;4-(Hydroxyphosphinyl)-2-oxobutyric acid M+H-H2O;M+H-2H2O Multiple NA;NA 130.991 79.2 4;4 131.0016_283.9 173667.1935 344025.4231 730447.1442 320395.4602 404292.5244 478549.7162 616583.6336 484399.6697 453924.9539 557395.3911 597063.3051 441338.3653 652472.0637 685289.1378 861536.1621 648437.2132 704481.6347 572694.1993 612268.4885 736973.1961 308844.831 637702.5398 809986.0191 875865.3888 785568.2169 667775.5097 799189.0258 737581.0324 907343.02 1098041.882 497638.4433 885151.3422 885617.7269 936721.1957 711208.7045 419772.7849 903486.1435 969801.7524 739120.4786 242239.652 935961.7626 893475.5403 703040.4511 666983.0326 379370.6557 536056.771 424930.263 487637.6953 739667.7342 666384.7927 400125.7609 600087.9488 855674.3968 353954.7044 594409.0352 593338.5066 963115.9249 610729.7098 952443.3411 782234.5561 697969.897 902642.7115 1138903.637 532527.37 736593.5014 550843.2573 718957.5952 845470.9211 641601.0031 786557.2664 700453.764 777142.7793 421719.3903 624522.9145 607548.195 294334.7564 704494.9343 313370.8449 432954.3023 617425.776 786601.2453 812847.2386 516246.9154 592452.5389 621917.6358 957872.2893 714957.0208 781733.8735 544086.2973 543612.6786 720213.4365 367634.391 544600.5119 782561.5785 295624.0518 419058.8561 611390.8965 535284.6546 508534.1424 598574.6802 386167.9231 576905.4601 799702.3377 381294.4122 427891.3845 837172.1044 912653.4916 1194862.752 641892.3071 688599.3434 520315.2331 624992.8835 861613.0346 536194.0944 613821.3786 364521.9857 711296.8867 902952.6827 755122.8544 803167.9454 583953.795 382425.3913 680573.4842 658224.4772 738659.1012 413110.6946 551589.6615 626843.1596 673316.6625 779972.2916 699408.5541 796599.7299 993730.5088 367950.9054 995760.6974 585211.4183 630991.0236 787592.1131 524076.8144 714502.856 492100.7274 372127.3437 607297.9648 505605.8027 654610.0008 362620.6083 533379.4217 361526.5065 559431.821 826639.5012 723856.8188 649128.7654 436947.6137 707311.8327 564616.6793 759294.8786 503843.6914 772812.4373 1028096.716 524457.0235 692355.3178 429370.1814 609006.9065 1082888.102 627236.6956 657127.9839 789703.9503 737098.0926 631741.545 811033.7502 996214.9053 635133.896 623378.0719 561532.0549 560929.9812 790262.5409 606933.4314 621479.1983 762889.2588 426102.259 667059.5245 408230.7037 817890.3665 374581.1374 666748.1186 497746.357 534256.4425 442876.0331 335538.3284 954964.1582 842013.7884 - - - - - 131.0016 283.9 4 131.0225_287.6 740740.2463 1440127.905 1354992.064 1134012.299 952346.1874 1544640.995 1066271.357 1371997.864 786040.1381 1299182.545 1041840.959 1686805.67 834499.4729 823621.2752 1231290.209 647365.6861 1226319.405 818631.3426 630769.9787 1334907.999 1196968.122 1416088.354 1889705.647 715390.0543 1396224.149 739896.7329 650273.0782 1160324.041 788773.8588 817910.7637 874229.5166 1491907.174 1268157.765 1073973.083 736825.2335 1203033.674 792843.5313 1007166.164 1288138.257 1264007.381 1014037.673 1307352.682 311481.4738 591532.1401 629192.1234 804973.7027 1021839.006 764308.4695 945326.5505 1560651.118 1708919.186 1353737.764 1710153.496 1050820.553 1181236.948 1176710.893 761618.0717 849139.2697 1274918.101 1141475.98 773667.0994 1718222.723 2092196.048 1103373.231 1334346.851 783390.4298 1382326.705 1254939.029 977588.4003 863461.6142 1363908.2 1107798.266 741392.0628 783277.4374 1053921.483 1005793.092 332566.5769 936444.2108 733035.117 581957.9542 543040.3131 550174.1726 590595.5102 1180236.666 1487474.339 1128885 631267.5263 1346649.551 501849.1681 1199323.585 653926.2385 461093.9043 847355.3371 896200.2188 785673.1002 1134591.676 1269828.955 803447.2496 1153554.927 1017212.226 964825.615 717482.4549 1378669.251 670741.8165 767178.7457 763988.8012 1512365.429 1587671.846 919151.4097 608980.9702 850026.0947 1113044.928 1334988.442 802556.8546 647604.3011 483351.0737 407090.0545 1166469.057 1006374.408 938434.7985 1001199.997 1415187.78 912817.4436 1183702.071 1984025.64 1764249.434 864062.1481 1842465.155 804304.4781 674664.8274 685349.9934 689424.8052 1134415.26 855278.5326 2225082.032 589053.8095 1433493.605 1483189.045 1448069.891 649925.5364 900874.2863 1021366.552 419231.786 524638.3613 423176.6954 872652.7859 1188223.67 1242825.507 1279607.723 1294462.955 1782365.152 489903.927 1031122.788 1012708.919 1575705.468 608306.2148 848941.5879 927629.822 543561.0364 1284249.616 706481.0494 1745463.744 0 0 0 1234112.964 1148277.84 851429.6973 1163003.355 1060187.607 716971.4433 0 529535.0111 835578.3406 1272656.877 1325140.664 1476978.237 1173829.544 1453350.988 1411472.626 1500985.335 1088855.444 873659.1901 647633.8113 314794.9681 262212.7924 722299.8547 1122169.579 477647.4306 1844370.865 563762.5463 C00085;C00092;C00103;C00275;C00446;C00636;C00663;C00668;C01002;C01094;C01097;C01113;C01171;C01172;C01177;C02888;C02962;C02965;C03251;C03267;C03384;C03546;C03606;C03654;C03735;C03811;C04006;C05001;C05345;C06019;C06155;C06312;C10056;C10086;C10088;C15924;C15926;C18096;C18984 D-Fructose 6-phosphate;D-Fructose 6-phosphoric acid;Neuberg ester;D-Glucose 6-phosphate;Glucose 6-phosphate;Robison ester;D-Glucose 1-phosphate;alpha-D-Glucose 1-phosphate;Cori ester;D-Glucose alpha-1-phosphate;D-Mannose 6-phosphate;alpha-D-Galactose 1-phosphate;alpha-D-Galactopyranose 1-phosphate;D-Mannose 1-phosphate;alpha-D-Mannose 1-phosphate;beta-D-Glucose 1-phosphate;alpha-D-Glucose 6-phosphate;Hexose 1-phosphate;D-Fructose 1-phosphate;D-Tagatose 6-phosphate;D-Galactose 6-phosphate;6-Phospho-D-galactose;alpha-D-Hexose 1-phosphate;beta-D-Glucose 6-phosphate;Inositol 1-phosphate;myo-Inositol 1-phosphate;1D-myo-Inositol 1-phosphate;D-myo-Inositol 1-phosphate;1D-myo-Inositol 1-monophosphate;Sorbose 1-phosphate;L-Sorbose 1P;L-xylo-Hexulose 1-phosphate;L-Sorbose 1-phosphate;D-Allose 6-phosphate;D-Hexose 6-phosphate;Aldohexose 6-phosphate;beta-D-Fructose 2-phosphate;beta-D-Fructofuranose 2-phosphate;D-Galactose 1-phosphate;myo-Inositol 4-phosphate;D-myo-Inositol 4-phosphate;1D-myo-Inositol 4-phosphate;1D-myo-Inositol 4-monophosphate;Inositol 4-phosphate;D-Hamamelose 2(1)-phosphate;(3S4R)-Ketose 1-phosphate;alpha-D-Hexose 6-phosphate;alpha-D-Glucose 3-phosphate;1D-myo-Inositol 3-phosphate;D-myo-Inositol 3-phosphate;myo-Inositol 3-phosphate;Inositol 3-phosphate;1D-myo-Inositol 3-monophosphate;D-myo-Inositol 3-monophosphate;myo-Inositol 3-monophosphate;Inositol 3-monophosphate;1L-myo-Inositol 1-phosphate;L-myo-Inositol 1-phosphate;Fructose 1-phosphate(pyranose);beta-D-Fructose 6-phosphate;D-arabino-Hex-3-ulose 6-phosphate;D-arabino-3-Hexulose 6-phosphate;D-arabino-6-Phospho-hex-3-ulose;myo-Inositol 5-phosphate;1D-myo-Inositol 5-phosphate;L-Tagatose 6-phosphate;Demethylbellidifolin;1358-Tetrahydroxyxanthone;Norathyriol;1367-Tetrahydroxyxanthone;Norswertianin;1268-Tetrahydroxyxanthone;L-Gulose 1-phosphate;beta-L-Galactose 1-phosphate;L-Galactose 1-phosphate;D-Allulose 6-phosphate;Oxydeprofos M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H Multiple InChIKey=GSXOAOHZAIYLCY-HSUXUTPPSA-N;InChIKey=NBSCHQHZLSJFNQ-GASJEMHNSA-N;InChIKey=HXXFSFRBOHSIMQ-GASJEMHNSA-N;InChIKey=NBSCHQHZLSJFNQ-RWOPYEJCSA-N;InChIKey=HXXFSFRBOHSIMQ-FPRJBGLDSA-N;InChIKey=HXXFSFRBOHSIMQ-QTVWNMPRSA-N;NA;NA;NA;InChIKey=RHKKZBWRNHGJEZ-ARQDHWQXSA-N;InChIKey=BGWGXPAPYGQALX-OEXCPVAWSA-N;NA;NA;InChIKey=NBSCHQHZLSJFNQ-VFUOTHLCSA-N;InChIKey=INAPMGSXUVUWAF-XCMZKKERSA-N;InChIKey=ZKLLSNQJRLJIGT-OTWZMJIISA-N;NA;NA;NA;InChIKey=PMTUDJVZIGZBIX-ZXXMMSQZSA-N;NA;InChIKey=INAPMGSXUVUWAF-CNWJWELYSA-N;NA;NA;NA;NA;InChIKey=INAPMGSXUVUWAF-PTQMNWPWSA-N;NA;InChIKey=BGWGXPAPYGQALX-ARQDHWQXSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 131.0225 287.6 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 131.0279_192.2 509263.9964 0 0 0 2717441.49 2529914.682 0 572721.4324 686014.5318 897311.407 1093346.091 578017.9291 751434.0402 1041464.652 0 581511.0774 0 0 611368.4126 0 849447.8549 2046364.416 1058110.183 706912.1025 3084780.849 3127802.37 460950.8621 640649.5934 511229.3247 0 0 656152.7197 660354.5638 519444.7146 777874.7403 1066165.221 652688.603 840931.5678 0 824730.87 442726.5015 897699.1276 606814.7983 615419.5367 2307264.566 3362749.388 0 0 0 0 2017196.754 1846143.405 0 0 0 0 0 0 0 1057818.759 0 987964.1208 1639224.504 671202.4763 870473.7147 0 0 605421.8648 0 0 0 856912.427 528941.7733 406945.9581 448728.9167 829331.0549 0 0 0 0 0 0 0 0 1138592.192 0 476002.7437 732692.582 816964.6554 1648645.592 272428.7104 828876.0394 2729862.479 2220457.57 569251.9188 986022.7426 0 0 0 0 0 420696.0143 1370703.674 0 584589.3817 624158.093 272229.1181 560585.0596 1268170.74 1022220.682 500316.8072 1005304.039 1598469.555 649044.7628 272515.4624 624830.2797 322927.4941 1542766.392 1501097.385 1199269.469 0 0 881969.7661 474365.2125 987649.5329 1999366.69 733999.3752 1164298.685 2004982.585 624205.3793 1405581.856 521323.7086 890437.9393 377616.9582 3277097.38 946298.0655 593360.318 1205770.01 2473322.342 2200914.334 3457027.342 2312666.767 0 0 0 0 0 0 271120.6161 257575.8054 1185519.394 0 224375.9927 319033.1625 1334911.687 1340643.72 769210.1622 604278.429 234111.7622 576188.3726 2411169.256 2842287.57 2558505.016 2018213.24 1789835.511 1703980.571 885185.9813 181173.2035 197737.6653 1398317.496 978754.1047 691679.4501 164539.8495 1345135.693 3118548.392 2737047.956 2605274.35 888526.2558 2305803.463 2188085.744 2487094.23 1264295.408 906899.7626 1056431.837 976232.799 952707.3519 1430780.461 0 0 31959.38145 191180.1738 C20345 Isopentenyl phosphate M+H-2H2O Unique NA 131.0279 192.2 4 131.0343_88.3 0 733365.9949 1176499.752 1498794.159 0 649879.2746 500273.8124 184072.0981 770180.8148 0 0 0 531878.9309 0 0 0 1510749.999 0 0 868041.3628 0 0 0 792824.2433 1171205.27 0 990062.7447 0 0 978566.8547 0 1831946.868 0 0 0 0 0 1082345.054 0 787703.6483 0 0 0 197782.3852 0 0 0 55705.98841 478576.2392 271420.0906 0 0 321543.8189 0 571007.4175 326089.7736 376142.8269 423623.6061 0 0 0 589303.1229 643368.4315 648240.1628 0 0 0 0 3692909.066 0 0 508272.0122 0 0 0 0 0 0 0 0 0 362592.2345 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272615.04 330396.8289 0 0 0 0 0 0 0 258163.4581 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171387.4732 298045.3753 417352.1994 499732.3932 332977.8362 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2029586.671 0 0 0 422495.6177 0 0 0 335733.9633 0 560704.5533 0 0 405712.2673 351123.5598 493086.9806 395683.0246 C00490;C00490;C00490;C00490;C00490;C00490;C00490 45-Dioxopentanoate;4-Oxoglutarate semialdehyde;2-Methylmaleate;Citraconate;Citraconic acid;Methylmaleic acid;Acetylpyruvate;Acetylpyruvic acid;24-Dioxopentanoate;Itaconate;Itaconic acid;Methylenesuccinic acid;(E)-Glutaconate;trans-Glutaconate;trans-Glutaconic acid;Glutaconic acid;25-Dioxopentanoate;2-Oxoglutarate semialdehyde;Mesaconate;2-Methylfumarate;Mesaconic acid;Methylfumaric acid;(E)-2-Methyl-2-butenedioic acid M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=LVHBHZANLOWSRM-UHFFFAOYSA-N;InChIKey=LVHBHZANLOWSRM-UHFFFAOYSA-N;InChIKey=LVHBHZANLOWSRM-UHFFFAOYSA-N;InChIKey=LVHBHZANLOWSRM-UHFFFAOYSA-N;InChIKey=LVHBHZANLOWSRM-UHFFFAOYSA-N;InChIKey=LVHBHZANLOWSRM-UHFFFAOYSA-N;InChIKey=LVHBHZANLOWSRM-UHFFFAOYSA-N 131.0343 88.3 1;1;1;1;1;1;1 131.048_61.6 19691756.71 36002961.27 21695050.09 20537666.88 3828753.09 3146144.961 3331714.344 4634586.261 9167633.081 17541409.18 15725455.9 17637125.48 48267580.5 18450975.79 10540559.73 27032775.86 25703730.34 4009786.36 7494715.872 11367103.81 16542982.82 8994060.196 19459875.26 12782147.54 7960075.931 5629618.706 20928925.43 15300755.29 19877353.13 8659853.863 13993067.55 23640263.21 20773823.1 16588291.54 13279740.03 33931447.29 29666341.18 24676028.21 8852881.295 10813266.53 9224369.198 18396407.26 11430588.02 10075554.48 4380931.134 7282388.433 18858696.52 18956800.71 32123640.32 28152556.77 20786403.45 20789842.98 7878132.962 7829981.009 13897421.38 11654049.65 15426931.85 18841694.47 10354129.6 34460300.06 10851552.56 13207710.68 13948724.12 10359286.42 11814873.85 9077095.029 9500585.956 18299248.32 13582590.02 17421863.95 11289875.98 8956949.153 7283850.931 7125260.41 15277561.39 12403564.54 9344146.928 11661001.91 11060491.81 19364576.82 14719468.61 11096144.82 13703841.57 48755065.48 12780947.39 59600200.87 13583925.82 13800488.81 9243772.646 15581387.17 9429134.171 25334226.44 9691310.241 9995423.837 17796907.04 17327471.79 23849357.98 19862222.6 16011714.05 16186434.76 5879513.245 5892469.493 16024950.68 7724466.676 41066175.3 9075221.306 11677005.36 7623279.47 10618736.61 13072014.92 53082368.51 8870971.977 12427275.83 14244026.28 13158785.94 16327188.13 11346351.98 16079858.71 18049054.7 11506846.48 5570375.177 5550926.815 19687613.52 17967748.51 34144830.63 30576246.75 11913288.2 9838602.651 35026237.5 34061797.67 9675262.209 13828101 21310057.94 10841253.57 28399633.86 10655486.28 15386385.32 15147238.86 10104521.02 8339837.073 7877969.252 8160989.248 14758546.11 14732631.55 20099117.46 25412660.07 19753857.22 19435651.5 2959428.616 3003959.263 6594758.772 7393131.135 7414726.495 7838116.831 11466478.02 11944143.02 8481371.371 19304636.99 17720123.94 40193344.65 9234159.192 17904625.39 7863336.759 9263768.391 11186761.55 15492937.89 15112657.97 2843969.885 2798946.128 19567560.63 18428509.24 20682650.36 10586073.79 14126208.77 23255260.68 44737929.85 11860604.74 13978208.79 18067609.75 22821873.68 26141346.82 39230013 12360265.72 9228106.969 15858052.28 6789547.868 6567505.497 18796278.23 18852602.48 26200611.69 29179273.16 C20386 Biotin sulfoxide M+2H Unique NA 131.048 61.6 4 131.0532_38.1 1803187.063 2547083.63 3168193.771 2147077.266 21027595.33 20589114.73 1390349.502 3163596.205 1697035.886 3203866.861 2568459.695 65558951.55 8976695.465 2875603.613 3058220.971 3206346.004 4275098.343 3228053.387 5143406.908 3096683.904 2505452.385 2868432.959 8814062.927 2177430.633 18847810.75 18804288.06 4085811.968 5538527.417 3251212.075 5349013.889 2749047.734 2894394.399 3069847.736 3046523.926 2323942.467 4307940.713 4957912.934 2563678.721 1864437.028 3073344.496 2705220.974 3192421.532 4993942.8 2266626.895 18161306.67 19677206.56 687874.7751 2190738.547 1441067.054 4124970.196 7193856.437 4908467.714 20598237.2 23995783.79 1670178.666 4266214.482 1102570.284 587770.9143 1709402.095 11719036.35 1063309.143 2398362.783 8328915.497 3827839.261 4623429.327 455969.9405 1030872.077 5193378.396 4059845.795 6491607.574 1067539.692 2368956.353 20537087.94 19615128.22 3857606.522 0 2125267.812 300367.8427 0 3591603.892 4276825.138 1807165.405 3728771.047 8836149.418 1136107.414 16900551.32 2475575.446 0 1204208.883 3289961.286 4397503.35 1687046.009 42017624.6 38722001.16 2895124.466 1008845.109 0 1491627.727 976757.9201 0 18937020.05 18912202.28 2542834.886 0 15489334.33 0 698478.4092 0 0 11342097.65 2398913.562 0 2975468.771 796284.0971 2538777.105 0 1051150.414 6435329.66 5003079.419 6951477.357 18979164.81 16583417.58 5212008.475 4474758.38 7112089.002 8294866.224 5158085.545 0 9256793.517 7201192.781 1717606.14 1823359.077 15675013.48 1477305.664 9713858.243 295992.0229 0 4084778.758 2024159.766 4963174.859 37870843.58 38476917.4 8134120.57 0 3043352.443 0 9102066.073 0 15924967.07 15450514.41 3462479.652 0 2601389.235 0 2230617.659 996278.7494 20012477.11 4950739.815 3674375.009 3523132.582 7441499.573 3568745.237 8607415.862 18699609.72 28353835.7 2239917.02 6429588.987 15280348.07 14348879.87 2637876.446 2032526.547 15754118.81 0 840934.2822 3495125.295 904024.4932 2693905.582 1328688.843 1413141.051 3020503.574 3659574.173 8399583.717 0 1905364.094 2402858.878 33785221.52 33172210.32 0 1819487.375 2895525.209 1852259.21 - - - - - 131.0532 38.1 4 131.0532_78.5 53210657.15 25596617.75 26008562.98 24428454.88 61119875.61 60247125.8 27011950.71 43994505.59 103482514.6 77329581.62 90706204.76 140864815.3 402384369.9 64253670.14 58855559.22 138708720 107365934.2 27909494.21 57425390.03 84729492.03 81433053.25 84881590.74 151393529.5 98609909.93 49169407.49 42614472.18 171346642.8 88319451.35 118311243 99607399.89 110379593 65963693.66 108186835.3 118351172.4 82572311.99 168438456.7 169631522.8 202594455.4 85405333.02 107561034.5 132721792.4 148584528 68384375.15 100389543.7 57546608.74 44229396.33 23685150.51 23736781.11 19805606.38 50742012.48 52941547.28 53248420.53 44949854.12 44660133.97 81446411.35 56409409.72 84044015.58 73701594.02 70873909.65 194165293 83090460.13 103700047.6 148253208.9 92450495.15 96138934.01 75427814.01 56657856.1 114186397.6 100336065.5 134726788.5 81877176.8 64137285.1 40940046.13 41763734.77 100899247.5 88659008.23 72836952.38 79334241.74 65663888.74 90499827.22 91803689.51 69609368.84 103844304 184889337.3 80503037.84 472183127.3 96959586.39 74565468.26 72545512.72 103947854.9 62860006.96 92010132.26 56745608.14 57328863.8 48753983.46 48676851.86 46755531.63 31149027.99 34633907.9 33912679.51 24462323.86 24695883.63 88393519.23 53752902.94 289607232.4 60754841.89 111954399.4 54317123.76 66715718.5 119301655.3 191475750.2 65282563.56 81789660.09 82889321.59 86780929.75 66547521.97 67703381.03 94700225.19 96715527.57 96410494.93 24340549.73 24228478.05 117877962.4 108927402.4 221674281 93557339.65 108895223.2 73615566.72 219507853.3 271128213.9 85259601.49 101350928.3 149507844.4 56798197.72 243189537 60010925.53 63874223.8 91718307.41 73955137.57 57469350.2 43747750.43 41580680.99 31615690.32 31076211.29 30314766.52 17622681.24 23253591.43 23573556.69 7907508.32 9298169.549 46805899.59 40535000.2 47172834.38 39046554.64 96881413.2 90319252.78 94101940.87 215442724 103114034.6 182425107.5 88107894.65 155910965.7 78541638.59 105302508.8 113923357.8 121927259.2 68883171.22 9776101.952 8527341.851 99723969.28 123565261.6 201770461.4 51661778.44 111914426.9 215956854.2 169658772.6 105881284.5 101203801.7 172448735.2 103768943.8 258202959.4 150773554.3 94571860.39 99298504.81 160410274.1 34192461.38 32713637.4 23130591.45 22746565.83 19541677.65 90849021.88 C01879 Pidolic acid;5-Oxoproline;Pyroglutamic acid;5-Pyrrolidone-2-carboxylic acid;Pyroglutamate;5-Oxo-L-proline;L-Pyroglutamic acid;L-5-Pyrrolidone-2-carboxylic acid M_[+2] Unique InChIKey=ODHCTXKNWHHXJC-VKHMYHEASA-N 131.0532 78.5 1 131.056_86.9 1849211.023 428723.4492 876588.1674 688734.0327 3807009.228 2512991.219 792752.1327 1549592.864 3076236.178 2528392.217 2376719.377 4131729.717 7779000.343 2989180.268 1710021.343 3646135.529 3463249.475 474985.4161 1943019.879 2739027.216 2548639.099 2200185.411 5077560.877 2814979.457 6707057.573 4673310.05 3504436.572 3200688.971 3123701.78 2165783.403 3236555.477 2698241.773 2558544.447 3124100.246 3139871.818 5133993.171 5453240.855 5030094.611 2553609.837 3435632.024 3925252.584 4232306.925 3920100.942 3908314.036 6792826.304 6853437.184 1253754.028 1374072.863 697116.0423 2098825.996 2951555.287 2376591.018 2006368.212 2166219.27 2826400.591 1878567.374 3016071.756 1920728.279 2431896.802 5022802.329 2681502.598 2631234.266 4896268.99 3036811.163 3436092.054 2224746.139 2328734.74 3630271.024 2351172.521 3814365.953 2460809.677 1895099.294 1684571.868 1485130.302 3384513.972 2726547.539 2057457.183 2340688.057 2004626.447 2943121.279 2831224.701 2028854.713 4271482.488 5460023.695 2840334.708 13596694.67 2883897.094 1815348.855 1867961.489 3588686.393 1712979.075 2853610.335 3644425.145 3768871.107 2300903.047 2471226.388 2565730.061 969654.3212 1122220.016 1185473.051 1558352.996 1179176.344 4001114.822 1160160.864 7429781.29 1837236.176 2970529.688 1771223.403 1899113.885 4665066.939 4703214.176 2779628.171 4450190.044 2505163.477 2894203.237 1865465.074 2295726.844 3122029.641 2110352.795 3111600.413 890940.5794 1107271.287 3130999.605 3043092.431 4962785.735 3552977.439 3414883.378 2553624.393 7224202.112 6629762.493 4739797.138 3487676.13 4893869.334 1548499.334 7206333.766 1893226.687 1994247.973 3378972.636 4503823.786 3057402.006 4622910.36 5395531.087 613950.8804 1766440.101 546232.4847 510703.175 1468570.724 1918340.32 923885.6244 773815.7204 3731726.184 1054304.312 1492360.737 1044580.569 1110671.815 4519829.566 2009730.442 5657431.059 3434406.31 4072558.909 4563664.896 4158953.009 4255787.062 3590289.382 4307885.143 3394378.391 2959654.008 694222.6363 857044.4001 3518361.218 4523405.787 5655214.893 1433093.887 3313315.78 5404466.972 5361857.918 4468242.851 3039054.866 4634274.381 4615873.562 6204279.629 4189606.568 3240846.563 3953962.493 4588739.632 3085298.588 3808448.866 1308777.077 889742.4947 924554.7046 3726698.991 C01879 Pidolic acid;5-Oxoproline;Pyroglutamic acid;5-Pyrrolidone-2-carboxylic acid;Pyroglutamate;5-Oxo-L-proline;L-Pyroglutamic acid;L-5-Pyrrolidone-2-carboxylic acid M_[+2] Unique InChIKey=ODHCTXKNWHHXJC-VKHMYHEASA-N 131.056 86.9 1 131.0685_29.9 0 2095199.422 1809581.39 1956937.514 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1853687.495 1995381.278 2449209.712 1594984.307 2235216.203 2550206.491 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2095651.819 1977581.253 1771469.423 1520145.137 2577504.365 2202494.248 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2002699.241 1537084.293 1830642.516 2021153.759 1815264.831 1974172.019 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2481893.504 1576558.239 1993048.23 3325974.411 C06413 Quinoline;Benzobpyridine M_[+2] Unique InChIKey=SMWDFEZZVXVKRB-UHFFFAOYSA-N 131.0685 29.9 1 131.0708_258.7 889596.0686 513667.4629 405211.9826 684762.5522 0 744952.2025 998574.5838 555814.4468 633058.2708 521199.2421 486173.7365 0 387873.872 527745.0763 1033244.945 881383.2994 550681.6731 509319.6237 790304.0173 0 573422.8643 0 510344.5479 282299.4147 0 0 571013.1586 505400.3012 413355.9648 725254.3204 387330.8379 327042.5931 0 335017.2833 286147.5301 307129.1788 632356.1353 485538.2223 214922.3017 386786.7848 587454.1102 612408.7097 122884.2071 705514.0198 431421.815 454884.5039 687339.7666 515116.9549 350342.4865 451080.153 589090.6593 379066.8853 555450.7017 441625.0228 763714.2474 516298.0627 1048212.798 655053.9996 264729.2602 492989.6289 515131.3016 602216.8868 755576.5188 441559.0453 496247.4984 278714.3535 785373.7381 265451.5408 498035.0108 582730.687 315722.6392 407037.2372 407673.5321 545642.3684 706168.5855 541313.9758 899289.3714 711692.8421 486323.7456 617208.3446 663297.2262 759459.6041 544960.2695 0 513210.1805 361480.1447 236523.4394 411596.1379 305782.02 507154.7963 507995.4728 633027.7464 652127.5062 846725.5942 767228.7513 441660.4093 502493.3742 465969.8586 510788.4384 357074.2758 583972.9492 395192.8593 497938.7162 541383.3922 717044.9845 539853.3109 483597.6965 909869.0097 513016.2101 805375.5905 300893.5182 590301.3722 730999.6263 494261.9755 833446.2646 947337.0271 443679.6307 515490.4462 740732.2613 389702.0401 352498.6279 457276.0442 579490.2989 731153.0932 417054.5894 323459.1942 361322.1385 425973.5998 0 980871.622 604743.1045 418280.8647 464983.7923 431707.5472 431037.7978 494454.6431 667232.8932 473350.4471 0 415313.6996 572534.872 417497.2662 640186.4436 763701.8304 315556.4847 530613.8486 440392.5859 234412.9629 762812.6196 259303.8237 422129.2336 675750.1178 413552.2706 466164.0637 480286.1682 414767.148 618086.8142 669166.5804 690468.3201 733775.7358 551471.3004 613619.8615 0 0 0 541533.8179 544790.8673 320153.9423 847929.6462 876248.2679 738568.3935 547144.2198 537167.3423 464067.7734 452139.4518 362205.4939 0 202282.1807 453119.1532 411029.7983 647238.8984 472619.6669 908170.1374 519663.2387 318187.3768 1172281.228 420241.0602 193021.5756 342022.1339 413299.7846 897408.9417 C00233;C00671;C00902;C01012;C02122;C02129;C03241;C03465;C03467;C03500;C06008;C06102;C12314;C14530 4-Methyl-2-oxopentanoate;2-Oxoisocaproate;(S)-3-Methyl-2-oxopentanoic acid;(S)-3-Methyl-2-oxopentanoate;(3S)-3-Methyl-2-oxopentanoic acid;(3S)-3-Methyl-2-oxopentanoate;2-Oxohexanoic acid;2-Oxohexanoate;alpha-Ketocaproic acid;(R)-Pantolactone;(R)-Pantoyl lactone;(3R)-Dihydro-3-hydroxy-44-dimethyl-2(3H)-furanone;3-Oxohexanoic acid;3-Oxohexanoate;5-Oxohexanoic acid;5-Oxohexanoate;4-Acetylbutyric acid;6-Hydroxyhexan-6-olide;6-Hydroxy-6-hexanolactone;3-Methyl-2-oxopentanoate;2-Oxo-3-methylvalerate;beta-Ketoisocaproate;beta-Ketoisocaproic acid;3-Oxo-4-methylpentanoate;4-Methyl-3-oxopentanoic acid;Ethyl 3-oxobutanoate;Ethyl acetoacetate;(3R)-3-Methyl-2-oxopentanoic acid;(R)-2-Oxo-3-methylpentanoic acid;(R)-2-Oxo-3-methylpentanoate;Adipate semialdehyde;Hexan-1-one-6-carboxylate;6-Oxohexanoate;6-Oxohexanoic acid;1-Oxa-2-oxo-3-hydroxycycloheptane;2-Hydroxyethyl methacrylate;HEMA M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=BKAJNAXTPSGJCU-UHFFFAOYSA-N;NA;InChIKey=XNIHZNNZJHYHLC-UHFFFAOYSA-N;NA;InChIKey=BDCLDNALSPBWPQ-UHFFFAOYSA-N;NA;NA;InChIKey=JVQYSWDUAOAHFM-UHFFFAOYSA-N;NA;InChIKey=XYIBRDXRRQCHLP-UHFFFAOYSA-N;NA;InChIKey=PNPPVRALIYXJBW-UHFFFAOYSA-N;NA;NA 131.0708 258.7 3;3;3;3;3;3;3;3;3;3;3;3;3;3 131.0737_96.5 138862.4482 0 0 0 2528571.982 3855304.538 266261.7365 415493.946 797468.5246 1100731.033 1085974.048 0 507795.3612 1020746.285 611313.3906 2194354.025 798366.4739 261084.6613 625465.5915 701259.545 1010792.194 1424588.07 1262327.188 769866.5193 3144991.692 3510874.81 569014.6715 871823.6192 846236.9772 932655.536 1188170.266 850555.847 1203653.013 701078.0771 869877.6984 1404723.343 871744.7866 845588.4097 546616.4921 751338.1257 613605.5416 1891883.992 1381131.537 1323049.263 4149444.3 2768798.536 0 0 0 0 1601769.435 1777622.478 1053002.503 1153503.697 734216.8337 969299.7604 818809.1672 0 795845.1184 888351.8561 872293.1747 767440.3715 1330546.13 0 851427.726 636441.2095 597616.8693 849560.8974 776034.5861 771531.2575 0 980566.0712 1098975.847 943361.4422 890068.8638 1074369.464 794517.297 706636.8137 785546.0779 847395.6926 0 938022.6288 1316137.377 983028.0701 938909.847 6023483.886 865725.102 821403.4262 988302.3356 1467795.688 912650.5292 1102764.877 2478342.616 2977742.374 1772281.449 1808116.649 0 540252.8871 817303.6814 258812.3571 726969.9132 737048.2107 1146954.354 106326.1901 599935.4559 599876.5354 463648.8755 2105704.963 854026.2645 1378176.294 1129357.096 637444.2892 2849375.908 1655524.91 486291.077 957650.3005 588116.5899 1444514.944 1088486.577 1040445.147 480640.5077 539631.8074 953895.8111 639739.2897 0 1653265.97 851644.3322 1272854.833 2219565.383 1412460.922 2495867.92 907605.8965 1276282.524 658915.8087 2450664.653 831926.904 1315246.016 1206238.002 1843076.16 1871507.378 4336860.752 3730729.494 129354.1114 345628.9276 0 0 0 0 159001.9107 457575.0593 1328395.458 0 75653.90137 93064.5982 1560780.054 1496260.255 1113933.807 1545231.989 375267.5788 752406.9133 2396772.045 2344783.179 1811772.932 1637738.856 0 1330636.327 642868.8394 174224.3409 70340.54155 2013584.418 2017794.627 1675841.898 254775.1464 1591602.15 3878273.13 2272353.959 1939357.192 589234.7653 2163669.048 1787677.451 2716213.883 1441283.063 1231818.655 2006848.785 2214300.768 2222806.352 1992816.926 0 0 0 1081738.033 C11113;C14501 Methaphenilene;NN-Diphenyl-p-phenylenediamine;DPPD M+2H;M+2H Multiple NA;NA 131.0737 96.5 4;4 131.0759_118.7 0 454071.9567 0 0 0 0 146229.1681 0 956463.3461 0 0 0 1831427.43 0 0 0 0 0 1296205.525 0 0 0 282604.0977 463574.1808 1322591.836 0 760853.5219 0 0 1828432.236 0 1356833.84 0 0 0 1319796.516 0 996709.9159 0 996068.178 0 1972401.272 0 0 823697.9663 996832.3701 0 0 0 0 0 0 0 666620.0056 0 0 418802.0339 0 1380302.826 1157251.229 0 573486.2069 1299458.823 0 0 0 0 0 989700.9009 0 0 1387138.733 0 552102.7418 1257957.393 0 0 0 1164818.08 959123.9707 0 0 0 855213.3197 0 0 1412473.817 1074896.773 0 1335182.429 1000851.319 944796.1045 980960.1625 655410.3502 0 0 0 0 0 0 0 440532.8424 0 0 1079267.942 0 0 0 0 1962004.265 0 0 0 0 1598410.094 0 572598.2839 0 0 0 0 0 0 0 1130308.786 754718.5404 1876576.601 0 0 0 0 1022814.183 986872.3317 0 1309044.878 0 0 0 0 0 589428.2654 909064.992 0 0 0 0 0 0 0 639832.0056 0 0 875031.7871 0 1121434.987 0 0 0 0 1255203.55 2191642.443 0 0 0 0 1199792.346 0 508682.3678 463514.0788 0 0 0 0 750690.5263 0 2112690.507 0 0 0 1473197.358 843342.7574 707515.2567 788105.5979 1281368.863 1149805.654 451627.103 796213.8647 0 0 0 0 C11113 Methaphenilene M+2H Unique NA 131.0759 118.7 4 131.0833_95.7 160306461.8 116783737.4 144195057.7 148295708.3 978573559.9 948574186.4 142719820.5 201669516.2 302254300.7 399746836.6 430202671.4 281134041.7 288335884.7 453607378.2 217730523.2 505555472.9 333154247.8 193675951.3 271295449 241539535.7 411099246.4 598399532.2 394144282.6 309198263.4 1000326935 928969576.1 238752100 350530680.9 435114813.3 351669623.7 352823934.7 343836421 344540227.7 304954150.8 341936192.5 306596097.3 349053350.8 374443594.5 238562321.4 345706905.6 306656230.9 558919293.5 549114863 500411393.8 1049143498 918734063.4 154207534.9 151093835 135025422 173100373.5 853376992.1 799901355.9 388617146.8 359346925.2 327152395.1 209515664.7 297715813.2 228428976.8 267052168.2 273157557.9 161868066.3 273394739.5 601795396.7 229772901.4 300323526 167499615.8 155767016.4 341939453.3 215912339.6 231766710.1 230898790.4 332292953.1 361220247.3 346029048.4 283439497.4 436886252.7 278667152.1 199835610.7 263212203.9 287445590.3 249657670.8 337826277.2 489600178.6 368966291.7 337686695.6 306121569.2 275271824.2 236625834.5 323765242.3 538233191.2 301431188.9 410909506.6 1124693932 1267910471 762920706.2 768755872.4 155696113.2 22885304.49 166188365.1 154192547.1 248010251.8 239311039.1 363976110.2 84221315.3 261436745.5 225854655.1 212124625.4 287266762.2 422815264.3 489839787.3 422675069.1 236842365.4 805178765.9 540834985.9 220005561.2 248817727.4 223474736 413264755.1 403671602.6 341782901.6 186209268.7 180267800.6 391602302.9 249982052.9 363308575.1 577595471.5 268516568.6 568798550.5 851444304.9 513736767.7 775425058.1 245431424.2 441318746.9 223248992.3 814324037.3 318528371.6 269628090.3 421023905.8 663290284.6 694844882.3 982909481.7 917998093.1 144591941.5 157701458.2 69154972.48 75900316.57 51793968.47 39878093.54 127521234.4 119076974.9 402219529.1 59058586.41 134592709.7 120733450.9 503860025.1 520518667.8 413341424.2 458908435.4 238818338 288225784 663973347.1 699026492.6 616169259.6 515821490.3 411174808.7 528690481.3 296185747.7 123082815.1 118950990.7 577655303.8 571393531.4 542721674.9 168743614.3 498097005.9 718562303 853767223.6 638839877.3 315023656.7 764814342.6 625798810 630068175.3 456611826.4 437944339.7 611222943.5 674350455.5 612458614.6 543085618.6 38484691.63 41769659.16 58518336.72 279735443.2 C10755;C16450;C20519 Baptifoline;13-Butadiene;Cyclo(L-leucyl-L-phenylalanyl);(3S6S)-3-Benzyl-6-(2-methylpropyl)piperazine-25-dione M+2H;2M+Na;M+2H Multiple InChIKey=AOOCSKCGZYCEJX-UHFFFAOYNA-N;InChIKey=KAKZBPTYRLMSJV-UHFFFAOYSA-N;NA 131.0833 95.7 4;4;4 131.0856_14.1 722614.7311 3739012.812 1401242.214 68192.79086 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 46188.1528 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140086.1715 0 0 0 703736.4813 1777028.057 4390762.298 4750211.155 664242.3353 2636820.196 407946.5629 0 397900.3094 403090.2582 286895.9364 0 0 372125.6649 0 0 0 376709.4511 0 276429.0197 396411.0087 0 340314.2268 337294.8749 296109.5653 264003.9601 0 356665.972 0 0 0 0 338465.1762 375791.9298 304773.4879 369256.5802 0 0 284557.4562 0 243526.2342 291698.9684 265595.1369 0 0 0 0 0 360872.8167 356577.8916 5939581.956 5154194.876 384205.7558 1404336.012 409104.285 408630.0806 0 247263.0061 0 270110.9367 148240.9542 201460.8964 0 0 0 300674.0095 145679.2436 0 0 0 0 0 0 0 228372.5577 245718.4865 146864.7548 0 0 0 249769.3556 0 0 0 0 0 0 264034.6331 0 267596.1992 910987.0564 243539.4574 1187241.9 0 1366230.032 1048982.227 2130473.867 376963.1403 5256618.934 3767108.082 1988062.633 1621273.797 0 229676.3267 0 0 230009.9261 0 0 272410.3495 0 0 0 0 160136.7974 0 0 0 0 0 0 154648.8803 0 0 0 0 178602.1456 0 0 0 0 0 0 0 193544.1068 154807.443 355274.9809 0 0 0 0 194134.5985 657391.3397 5244755.338 0 C06577;C10428;C10452;C14309;C17965 4-Isopropylbenzaldehyde;p-Cumic aldehyde;Cuminaldehyde;Anethole;t-Anethole;trans-Anethole;Estragole;1-Methoxy-4-(2-propenyl)benzene;Methylchavicol;5678-Tetrahydro-2-naphthol;trans-Lachnophyllol M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O Multiple InChIKey=WTWBUQJHJGUZCY-UHFFFAOYSA-N;NA;InChIKey=ZFMSMUAANRJZFM-UHFFFAOYSA-N;NA;NA 131.0856 14.1 2;2;2;2;2 131.0896_91.9 15430389.87 14889827.22 15190680.86 13900347.02 9763107.594 10851209.08 1152398.397 1107362.964 1607720.271 3196643.809 4418027.285 4676642.327 6812156.085 3717276.754 2471635.044 5103765.925 3555128.541 1070990.794 726550.9315 2581119.478 4358014.626 4802366.971 3292963.134 2032729.572 10440925.99 9514438.401 2828705.702 2390772.51 5525281.282 2615676.422 2110096.726 2671835.82 7405838.897 2563938.544 2836950.6 2504065.021 3716033.852 3844843.877 1721883.22 3032891.704 3863074.787 5234627.852 3401159.004 3877641.059 11845290.1 10799856.34 13114627.76 13857581.28 16954429.07 14755231.27 17692300.71 19106103.67 3240944.3 3498158.753 5365486.359 1728026.898 3768776.484 3014246.071 3922040.21 4014193.357 3151457.96 5468965.482 7339091.363 3832381.697 4644755.618 2975928.736 1679129.826 4234314.399 3304046.096 3524104.444 2601743.925 3655013.312 2896374.613 2794328.081 3295570.797 2795597.855 4317974 2150213.763 3492419.504 4126286.733 3736444.96 4567662.911 7832312.605 4825102.405 3708632.972 4287826.919 3992831.767 1720037.239 2976232.845 5886352.562 2437409.675 1879528.193 9952562.041 9409401.333 16343837.8 16519940.15 13899730.41 13300648.2 13488726.52 14169065.48 2082704.806 1943505.889 3394414.32 1009319.171 4069000.797 3271583.939 2760766.83 4089548.342 4825497.062 6147289.694 16018448.93 1952153.746 7447603.129 1902349.65 1546857.883 1991661.448 2413990.53 2758280.105 3443633.772 3587270.214 1593259.51 1879705.64 3088878.774 2901588.431 9766117.491 4082141.362 3495307.633 1667290.031 10001761.26 13211487.04 6516303.339 2762870.752 3515503.696 2197173.687 7278193.639 2376222.839 1866821.851 2450074.885 5504854.65 4277760.891 8100713.889 8242469.627 14203529.13 13639072.95 16028464.93 12040880.49 11503367.86 10760395.29 2278377.079 2434365.187 2892605.403 2388493.58 1867116.452 2294784.687 2667352.317 2892936.545 4742330.043 5611423.055 3124582.739 4525186.103 8092804.007 6292744.355 6274449.363 4128490.299 6464270.821 4236200.881 1733297.578 2242432.373 2275515.84 4451287.373 4867609.478 4946191.696 2504716.647 4382957.744 4147247.351 6320784.313 3544785.183 2320575.634 4276024 3478608.303 5908296.018 3985970.907 4341618.171 5503440.371 6126186.313 6944530.101 6406879.812 10644581.34 10046663.4 10848431.44 30030540.32 - - - - - 131.0896 91.9 4 131.0928_96.5 515107.1797 0 602076.0211 464189.2479 2747616.989 2785406.54 0 526940.3848 615756.4169 948522.2236 771832.7046 0 704224.3499 920201.1729 528162.7481 1198247.25 766292.7802 0 510656.8672 443415.1494 1144671.51 1323762.912 1130090.485 514160.5151 2670679.27 2787728.504 397679.877 713486.9774 1008793 623134.2631 680603.9753 786958.5354 0 477295.7952 747248.8782 504759.1629 850307.929 774354.466 467248.915 728781.5024 567404.0163 1775465.618 1263752.489 1190085.254 3113783.621 2779089.057 0 280285.1185 470487.4721 0 1705988.227 1444656.273 689998.3805 833712.1533 0 0 756962.3772 0 0 697668.0322 0 756296.3632 861129.5507 0 827820.7805 297239.7511 0 960129.7358 487721.1029 606021.169 0 422748.1546 929348.1069 1021501.205 634516.9388 1263252.993 0 441072.9544 481869.0024 670802.5979 0 810489.353 648966.9682 0 839066.6261 0 590065.0764 445014.4339 700290.3951 1585795.294 520977.1514 1033381.862 3425133.932 3694597.928 1941356.395 1705154.365 392665.6252 322194.4016 0 104825.5687 603037.3627 671541.4507 848785.1194 0 778978.6177 523865.5022 480401.1838 0 939435.0235 1120106.348 891655.6376 526389.9004 2246149.396 908788.2375 714334.5297 757669.9821 422005.4523 1462041.061 595017.4725 547954.773 495643.8487 519116.5958 755425.1424 649162.4201 0 1539641.414 938268.9507 820497.3884 980217.9724 1391627.305 2055510.242 855010.1544 1172394.848 0 1988099.87 860617.4697 618126.3451 1007857.187 1809815.108 1710537.461 2816193.37 3673120.562 297893.1447 521714.8453 557602.6802 246535.8126 87405.39286 35782.43203 102248.1711 141873.0247 916966.8364 0 143981.5945 197175.2049 1218587.326 1215622.331 958534.8943 1173397.959 422458.8638 693412.1146 1997684.439 1995844.186 914239.4868 403032.6113 0 1396192.772 478262.9312 169987.5025 98760.2694 1679765.055 1507793.186 1640996.627 0 1204795.294 2281225.836 2226279.052 1215219.105 622832.1872 1985671.533 1599160.681 1615841.353 1155538.281 1016810.649 1621469.353 1918237.409 1575274.281 1607832.177 0 0 106637.9684 1142533.397 C06383 N-(Aminomethyl)urea M+ACN+H Unique NA 131.0928 96.5 4 131.1027_95.9 341305.7396 0 0 0 2171356.463 2433226.684 0 377016.6029 521544.7961 703055.7727 772091.5199 0 492808.9657 737091.9548 423700.5491 900622.7917 533052.6357 0 443433.9927 491326.2221 773123.8774 1482937.458 759504.5188 487490.1387 2143165.448 2211086.726 354565.446 599449.7027 781969.4295 842541.8575 562608.1524 559043.2451 0 484463.8883 619051.9718 551188.7889 601572.5121 605180.939 376151.652 607700.9668 610524.1944 1063983.451 1054913.732 1357654.346 2546349.164 2196341.402 0 259318.3099 0 0 1635714.285 1608479.119 799402.5011 783180.0926 0 0 503791.1981 0 0 416636.222 0 541521.0573 1028373.395 0 543317.636 190241.7043 0 601616.4007 401635.4302 0 0 550130.1258 641092.4831 711065.1685 474736.979 791783.7557 0 321985.9709 448734.8099 506067.4334 0 524496.0917 908659.8046 0 539208.4068 0 457587.1206 424309.8747 483837.3683 1188648.128 536133.0282 807545.8531 2846425.099 2828453.053 1461869.195 1612951.932 0 206523.1466 284868.1369 188670.6935 503005.1523 469773.5671 706709.9976 963499.9769 495043.7498 543819.9694 471958.3059 486325.7265 751708.1373 1153507.783 700631.3554 476445.5607 1555548.006 845311.9709 397297.062 521899.1799 494083.1122 741037.3014 788205.6671 571622.6406 413596.6425 387554.4889 780446.6068 401170.8707 0 1047087.726 560590.9376 1026416.436 1620160.791 1016694.515 1603051.841 571356.6651 2216276.319 462063.069 1563432.379 597677.3533 455749.9888 811004.2036 1251792.84 1330819.096 2358084.511 2180392.235 0 273079.5341 0 0 1833436.77 0 137378.7804 162054.1542 910432.3268 0 145237.1824 84979.80344 1039519.811 892301.2248 612040.6219 925509.3376 390187.1061 481381.4995 1364822.397 2526578.348 910600.2306 774468.7412 0 947263.1428 554161.7411 97216.68526 154608.8124 1420447.556 1233922.724 1105003.563 208858.5 890138.5731 1583265.706 1682591.503 1382654.538 425544.8904 1571883.627 1221993.596 1320386.5 851973.3194 700697.4064 1249451.526 1456752.888 1436586.423 1212448.619 56404.74786 0 0 450851.4738 C07363;C07564 Oxymetazoline;Afrin;Ropinirole M+2H;M+2H Multiple InChIKey=WYWIFABBXFUGLM-UHFFFAOYSA-N;InChIKey=UHSKFQJFRQCDBE-UHFFFAOYSA-N 131.1027 95.9 4;4 131.1067_17.3 158513.2664 213685.439 212319.5573 201324.5414 550791.2281 618247.2736 0 0 285184.2362 230397.1871 290758.7689 0 285892.0967 0 290757.2005 763032.9914 0 267376.8899 217696.6489 622239.1402 225907.9709 0 157305.7908 408259.2672 590656.9178 625757.7056 2228097.873 394473.5868 217029.9146 363848.2483 0 243554.2972 0 0 0 140246.9086 0 247255.6656 0 224673.1359 252425.5572 151609.796 176443.4688 0 334420.4524 150708.1538 0 140387.0169 170839.1369 171143.3148 211978.8419 217136.0304 343441.9052 791596.3989 194779.2466 195729.5897 2283829.422 0 232601.4819 183195.6261 248538.5589 218265.2658 210053.3334 307265.2845 263683.6426 272171.0669 200183.4362 217246.5695 355942.8537 582196.89 442102.2368 182861.074 908599.3787 1048674.223 207214.6543 226720.6534 230713.7572 203445.0743 269292.6475 231403.0372 258998.8133 218283.4852 283622.3829 227061.0748 270971.7663 279468.1169 215593.3736 230630.1192 258675.5108 212541.5643 147105.5781 197322.3803 482126.2062 535553.0451 295302.6028 295614.4112 283709.2001 1071258.337 131569.14 149216.5659 745097.7925 739584.2026 85348.12525 176536.0099 530159.9428 611615.7506 357418.9748 279280.5759 697534.0217 290936.3049 274220.6757 113476.6886 175562.0737 230701.1231 222192.4724 221046.0396 225510.0782 203083.1576 224366.796 244671.3784 1245377.309 959574.8637 195235.7438 140685.0732 492903.8283 169074.9413 180237.9917 446435.4897 0 148832.9776 170535.6488 241554.231 298609.4498 278384.2237 352533.5404 160205.5443 252285.646 304015.7216 176929.6409 232514.3065 846172.7253 197211.972 549190.4921 154191.0054 602784.1611 891304.5879 156885.615 141578.1728 760672.8954 1013699.204 184041.7645 130919.2288 565118.8865 142874.2574 154440.6959 213281.0584 225366.6364 193380.1604 304389.4602 201334.0274 229074.944 144698.4202 203464.2167 0 239883.02 235490.4456 229266.4164 1032535.007 1398188.016 275533.5815 219784.0633 319347.3594 257856.4919 254831.275 265704.9786 331520.2055 540788.7191 181451.9474 226540.1693 209740.936 82710.99466 164727.5153 126879.9609 209926.2926 195935.1644 488151.2155 693056.7929 306959.5185 155746.66 948717.6107 132428.4265 C12290;C12296;C17714 Ethyl isovalerate;Isoamyl acetate;Heptanoic acid M+H;M+H;M+H Multiple InChIKey=PPXUHEORWJQRHJ-UHFFFAOYSA-N;InChIKey=MLFHJEHSLIIPHL-UHFFFAOYSA-N;InChIKey=MNWFXJYAOYHMED-UHFFFAOYSA-N 131.1067 17.3 3;3;3 131.1108_96.2 315449.9302 0 273765.2193 304701.7274 4415120.37 4500137.668 369103.4401 609654.4912 1057852.206 1411310.236 1390112.541 0 791467.9722 1506876.292 695402.4432 1711817.426 1083059.07 496440.183 837548.2694 693190.6067 1506013.824 2478171.394 1464966.585 923797.114 4623006.428 4693725.776 630751.9065 1190263.275 1362123.796 1102024.853 1126814.779 1086041.105 0 887712.2611 1159927.838 1083067.79 1084391.201 1242757.229 669626.5488 1092171.26 966552.8631 1806164.102 2316740.593 2036707.542 3842934.897 4488158.222 0 256260.8469 0 0 3704520.702 3479325.085 1496040.011 1618391.733 1139703.666 831440.1084 1124416.404 0 911486.8282 974074.4717 412514.0572 931965.407 2261565.681 638863.2993 1093973.879 503876.6922 435435.6691 1234560.178 540149.5647 636545.3912 572930.2782 1207478.157 1515056.964 1409957.38 825533.1038 1414552.634 0 599895.4246 823784.1024 843648.7431 688369.5261 914222.7367 1603432.409 950316.5153 1067850.921 0 799780.7083 739614.7856 1038942.211 2083797.29 924341.3697 1270532.957 5164043.798 5745180.446 2640601.92 2558403.667 430799.1654 26476.10138 434105.7332 375889.3712 1219168.543 772265.5825 1203659.668 254254.7417 767449.454 898541.7088 625217.2892 953116.7369 1628372.241 1374666.361 1364744.904 895186.6649 4207533.665 2303312.35 773264.687 966548.0254 672025.7081 1847783.645 1460390.379 964950.4106 571330.2039 612885.1215 1135263.076 767188.5649 1054879.875 2875349.452 933467.5042 2353369.711 3304329.387 2598602.252 3368963.197 984091.0949 1852354.231 623818.6486 3286299.995 1142459.222 2135174.907 1425778.391 3121161.982 1540775.961 3333573.834 4858298.936 365767.0873 413493.9098 115721.5922 0 0 0 85390.51985 119487.8071 2063080.685 0 158085.2116 98708.67056 1970609.373 2245348.285 911190.1014 1579990.231 534754.6682 1391395.363 3271637.826 3387491.733 1748309.792 1348068.959 880415.8226 2194311.037 1108067.094 29740.46167 0 2894331.283 2164773.504 2214307.491 282129.525 1557338.085 3230091.069 3795512.918 3137619.346 962242.9782 3590854.957 2565355.707 3001776.389 1864647.375 1765413.24 2772887.961 2593484.576 2664413.399 2333426.62 0 0 0 467621.219 C06976 Edrophonium M+H-2H2O Unique InChIKey=VWLHWLSRQJQWRG-UHFFFAOYSA-O 131.1108 96.2 4 131.1112_194.9 0 345624.3714 0 0 871246.7596 750273.5257 0 0 0 0 77058.99703 0 0 0 0 285758.2099 8262.412093 0 0 0 0 640462.8511 0 0 0 808216.5708 0 83166.63018 452555.0697 286238.3849 112892.6464 0 0 0 205625.628 242142.5569 0 92631.86412 0 88004.75947 0 447954.4102 495748.0022 520343.381 767980.5339 594804.4742 0 0 0 116027.8901 360862.0812 501647.891 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196671.4506 0 0 0 0 0 0 228746.014 0 0 0 0 104852.9464 0 395360.9096 0 0 806735.2205 948738.2611 104387.722 155295.3743 0 0 25637.96639 26453.7057 28158.93301 0 178985.1347 0 0 26147.4516 25797.28608 118090.1106 262579.7424 473369.633 330354.5996 28869.96045 904676.3594 508254.4516 30763.21877 45609.22387 0 412086.9122 269611.952 256036.9389 0 0 215307.7713 28751.73736 102736.1216 582815.3141 105907.8781 518238.4853 816723.6358 505554.4614 854067.87 91469.27355 193461.6457 0 696342.1313 353437.3762 124010.2725 178309.5742 688682.7764 572437.2035 979466.9125 687316.2676 26079.33259 0 0 0 0 0 0 0 295349.8525 0 0 0 571963.704 596086.218 612414.1224 463495.7051 49755.79335 231474.3641 456393.218 383266.7027 97009.36669 0 0 583607.3926 277043.3625 0 0 436259.4714 660345.5168 754297.236 29762.40027 540450.3463 555968.3909 534148.0738 657602.3038 322874.1103 0 762929.9757 633988.9871 444051.5866 425640.4966 627967.7543 538126.8635 357838.1027 253113.7515 0 0 0 0 C06976 Edrophonium M+H-2H2O Unique InChIKey=VWLHWLSRQJQWRG-UHFFFAOYSA-O 131.1112 194.9 4 131.118_37.7 5183104.232 291293.8604 481055.7584 885506.1162 11397365.07 10416660.09 9805187.118 14042201.99 22060121.22 18996453.2 11189605.24 18671696.41 20850985.11 20347277.4 12405089.65 9659478.099 14093428.95 15486486.43 10678842.6 18010926.36 16955123.1 13813063.07 9897963.017 14806234.03 10713245.46 11749935.54 15880515.27 19689005.58 14738390.41 13765922.76 14076068.51 12880877.38 42450853.9 27016283.18 20686916.98 31422670.09 38047248.68 17685829.25 12340752.35 12398099.58 19655869.13 20025450.59 18668967.3 17579136.08 11316207.08 10955524.15 1437932.128 1083637.35 0 0 0 0 7954704.654 7622752.491 20982362.61 9138187.141 9595983.582 12173568.34 16875267.89 18448915.65 7175787.772 18201439.95 13940140.36 13779452.26 14786426.17 14438359.53 22518434.82 13711410.6 19792671.76 12825094.53 15557517.21 32015244.72 7137562.558 8260995.866 18349863.18 12107856.56 17336015.02 12383811.52 17480618.58 27836771.3 16139456.77 17024015.77 31920979.74 21594791.73 18200263.64 25527412.7 37716828.93 19793558.78 18986071.01 19767392.09 12261946.72 22792417.36 9719464.779 10652974.66 0 0 0 1921418.892 849731.678 951941.5554 7282148.817 7720118.554 27741991.77 24789910.28 29362094.47 12781202.66 19650303.84 14519318.81 24869068.83 25222254.59 11904611.68 11591405.17 17099532.19 12582822.06 11818119.1 10364966.81 18449225.27 11138103.32 18873273.58 19162489.21 8223548.592 6885296.254 17524005.1 22742328.17 13936517.24 14787424.38 7916379.549 21299927.06 37053773.87 13522311.14 15441947.56 23114566.2 24416406.6 20311208.92 33528239.13 9847475.399 10691178.62 12867137.81 14151417.81 15453152.57 9127149.521 9753929.045 237189.8165 904516.8734 1084020.463 2290601.333 3729322.38 2887331.243 8393730.227 9388716.003 28098494.5 26724162.4 14443520.05 14412967.07 13536242 19043100.18 12720742.78 17628614.07 26827256.5 21001984.58 23640868.42 19102419.85 7364287.814 6543316.926 1783082.567 27207822.26 17711852.42 8343931.4 8305878.091 19539616.59 17247266.91 21761316.47 12861517.86 21674390.14 15297803.5 37103440.01 11489156.15 9314400.853 6879226.258 13248570.92 27835579.18 13702124.75 12769485.14 25864237.64 18267672.54 12823876.97 12391006.33 1748226.877 2571599.136 2340182.63 4137521.901 C02714;C02714 N-Acetylputrescine;N-Nitrosodi-n-propylamine M+H;M+H Multiple InChIKey=KLZGKIDSEJWEDW-UHFFFAOYSA-N;InChIKey=KLZGKIDSEJWEDW-UHFFFAOYSA-N 131.118 37.7 1;1 131.1624_23.5 1769776.003 2120649.678 404584.9057 0 0 852758.8695 45495.30536 0 3758795.391 0 0 0 0 0 0 0 0 0 0 0 0 0 1381460.827 0 946477.5671 1779944.779 0 522964.4101 0 0 0 0 0 0 4248241.184 0 0 0 0 1001547.187 0 0 0 0 1222876.213 1448667.779 0 0 645887.7981 1234126.01 0 2433080.319 676457.1224 798728.2528 0 0 1153544.062 0 3689068.149 1082426.671 0 1266387.485 0 210040.6915 0 0 0 0 0 0 0 0 747451.2749 1018478.531 850112.7618 0 3081045.663 0 1666581.46 0 0 0 0 0 926420.4961 0 1826313.319 2516910.706 0 3047981.329 899858.1752 674683.1596 985619.2915 1045162.881 2006125.875 0 2488008.072 1377089.719 0 2822399.187 1059773.117 1026386.367 0 0 211874.0474 0 0 0 0 0 0 1221340.623 0 0 2058292.039 1870226.711 1240866.932 0 154035.8151 1481519.249 1022860.172 1123646.968 0 2263464.855 674176.0292 0 491859.4952 0 0 903844.3495 1248968.512 2922205.043 755325.9494 0 0 0 0 0 0 2120309.971 1128956.394 1091496.246 0 1114382.558 2564314.164 2996559.156 0 0 1221086.976 1100776.903 0 0 63484.08425 0 0 0 0 0 0 2751432.607 56527.78226 0 0 811260.9947 0 353691.3048 0 1578935.805 1285823.49 0 0 0 0 0 0 0 0 0 1767759.847 0 0 2595980.909 3441926.298 865903.5609 1649791.123 1135701.826 1330382.805 0 2635267.435 3033859.498 2467930.915 - - - - - 131.1624 23.5 4 131.5335_131.8 13841535.39 12087858.02 4539980.621 2865874.85 8431813.606 4646299.958 10312314.51 7725352.995 7473659.466 6821206.122 6016908.871 7800207.283 3714919.612 7018573.988 5965918.634 4434980.877 3716050.286 7853489.404 5403293.163 8547191.157 6957823.396 3748086.78 6133696.608 8655855.512 3219134.165 2830171.708 9069076.35 8331410.862 6284578.812 6635249.427 4930126.274 5087869.064 13163156.56 7572382.486 5469364.882 2619927.112 4651150.82 8383754.895 8030037.122 7498434.733 8427556.378 3477025.226 4498898.128 6513372.641 2412452.809 4313772.235 1554224.43 2234224.146 888039.3273 2508024.257 0 5131707.475 8778989.217 11864909.4 9758110.737 8807702.383 8991549.899 8675619.078 11686790.59 8797496.03 13026209.97 8222211.46 8741147.255 7412754.568 12136644.78 8884353.52 7014074.443 7608361.23 7199127.743 7676997.276 11830384.96 2877312.796 12249102.62 9295778.268 6820268.276 1988083.77 6106208.665 6355242.675 4193432.671 7649518.43 4643397.206 3246375.322 3894431.139 3921203.029 5928177.75 2767721.592 4018363.136 3469100.502 5485799.491 1585966.84 3357384.244 3418473.966 2687964.107 3490908.096 1790779.918 0 4111383.095 3287896.567 1971215.48 2397947.374 11392263.92 11363314.62 4752895.262 12387627.01 5373502.616 10974205.44 8438996.61 7536902.946 4628208.258 6027113.269 4217674.191 11338688.39 1917774.479 3878515.454 5382422.989 7922674.953 8221550.336 6120564.67 5355853.587 6772935.336 11345757.88 10558281.84 6358908.117 4154092.976 2107402.265 2927651.54 4949537.298 4572933.271 5384127.647 2291517.695 2791518.696 4711523.995 3296117.659 8513190.508 3005628.441 4857527.35 4982157.163 4655490.588 6597053.996 4672477.38 3556613.213 8012828.169 7592120.093 4333408.328 1671022.122 1846338.026 1050269.31 1096802.382 10552675.88 10333089.93 10680232.22 14211253.71 10691533.21 11078990.7 6359374.525 3641159.728 5640059.604 7412821.287 5146714.995 5554860.892 5374294.46 3005086.762 3227213.916 5362593.621 5516720.491 5052870.745 5712891.525 10907321.97 10222514.67 6799653.32 7802923.08 5631848.05 13540954.55 3390090.118 3897157.107 2763307.048 3164371.977 5668414.128 5554836.511 4616881.631 5019120.335 4418836.039 5921037.859 5714309.809 4042118.774 3756508.806 4418526.747 2915816.406 1176105.047 2738873.005 5618097.109 C13112 Ancitabin hydrochloride;Cyclocytidine M+2H Multiple NA 131.5335 131.8 4 131.5335_225.1 12666070.13 7462721.251 9865304.953 8102807.936 4689647.914 4721993.933 7077053.909 7945205.171 4627817.744 6733113.581 2764744.42 0 6278294.391 6400933.768 0 3174015.656 3806627.212 13088407.41 0 0 8014328.374 0 0 0 9451235.463 9878452.328 0 16900177.89 3120572.628 0 5449085.512 18946066.04 3159478.012 8997262.813 10277523.48 0 5124592.08 6484887.366 3622325.95 8906524.616 18365024.73 11683416.51 14670188.98 6799332.461 4079608.717 2572825.831 8407022.597 15355310.92 6854866.861 5839572.919 4818663.845 7736110.876 13429770.32 9555233.095 5429284.658 8776888.289 12826975.96 11595113.15 6862555.125 12985432.05 10949763.95 7450958.208 7942203.391 18670298.85 13190514.36 9578272.002 12656118.44 5703665.276 9056236.823 18061498.34 9429722.296 11912266.29 11922897.13 11761075.11 0 11266561.67 15098801.96 7979159.429 11047539.28 4624987.795 14422000.37 16416922.21 11064649.93 12996510.28 11997805.63 17794785.85 13290947 11700881.32 11807050.33 11825373.36 11705155.97 11982256.44 10062543.42 0 4781567.857 2981233.479 5870933.007 1739522.767 3572426.596 6844864.062 226280.6961 13286177.64 13276482.2 10215050.13 7580448.262 4695559.87 16964620.55 9365090.387 8746138.21 932828.284 8551941.448 15606700.9 4334229.301 11500742.19 12066399.08 12685408.49 5975014.695 13283313.38 9533426.877 8802613.537 4701695.165 13279241.3 11155049.4 4487317.434 7088226.15 11159967.86 4454737.246 9198162.388 12196593.93 12060435.18 11835831.74 10689440.04 10346331.26 13859267.37 4380567.033 13096095.08 9951643.422 9815671.665 4954144.268 10801440.45 6465681.197 2930653.496 3675045.746 2722368.129 3503628.906 4590745.622 3590990.06 4180045.158 7488554.768 15771284.34 12198795.31 4914916.188 10228605.65 8850334.109 8602647.789 13692337.62 10353713.14 7662161.006 15062402.86 14264230.13 0 0 3272437.19 4359345.168 1463873.574 0 13117321.01 14928029.76 14543640.41 0 0 12199980.97 8081064.242 0 0 0 0 13364411.16 12230492.92 0 0 13207909.99 14287605.29 0 1076038.561 0 13954045.54 4741325.352 3549245.133 4929763.489 12524842.15 C13112 Ancitabin hydrochloride;Cyclocytidine M+2H Multiple NA 131.5335 225.1 4 131.5336_19.6 1330517.031 564655.0201 694777.1783 490676.7992 737428.0993 776679.7599 908199.93 646904.3526 519832.7775 697008.2181 529562.72 466057.4796 436855.2678 374134.345 444820.0828 344799.2121 487276.1628 449974.0133 444418.292 470266.376 462222.854 377533.6055 898658.4988 451894.6284 646813.5369 751144.0269 442081.5757 278591.2404 473453.733 617953.673 368389.5619 411795.6295 562122.0867 400429.0773 511903.4632 434953.091 320326.2985 596733.0633 441718.8631 424444.6099 523582.3664 468667.1935 322576.327 590181.6714 495542.0457 569054.3543 483521.0698 474789.5499 443903.1191 713545.3684 626724.5167 625395.704 760616.1008 805387.49 591428.7533 569301.5353 529695.7465 526161.7293 410281.1662 483000.4124 601533.7436 487153.1545 502026.3735 1519311.485 415211.9981 370259.5018 462171.707 511633.1458 476543.9324 538804.3008 438187.6207 444507.6343 569017.0376 686441.5214 505144.7465 379930.8065 317385.4777 416515.8305 459735.666 528585.974 457501.7804 396988.1819 398693.0868 393787.9291 414689.9563 451238.6663 486167.5895 484089.368 546449.4263 486730.3399 494991.8773 494005.1558 605586.7958 608318.6682 507722.5737 546402.4726 525361.4347 815098.8554 601407.9764 668982.2517 1345326.58 998739.7156 911107.5858 671768.2134 441917.6873 773584.1499 560689.3554 308073.8864 338681.3649 254035.7218 540628.1589 395708.6899 330174.4229 470695.7087 272230.0299 111470.4172 505240.8311 525536.642 525362.1852 467243.3354 948128.5244 804061.287 496099.5615 372241.2408 417657.4958 254310.4412 481432.4894 336513.0204 352620.531 313277.512 414044.034 353804.9657 332725.7703 582389.5102 581052.6764 463017.6037 478134.5204 350196.8513 431724.3295 581128.2075 714373.7752 720844.7193 616229.4528 441280.0176 486752.4196 659055.5419 659583.0848 560526.623 713026.8122 1132959.877 806310.1014 662507.5253 556539.8479 517752.1503 559375.6934 419296.5237 323414.1792 414114.5214 367222.7972 302786.0409 472075.7885 527730.3638 696771.24 570376.7765 469086.9152 253035.9198 369677.6842 786000.0997 992755.8686 498146.0761 382078.5684 548218.7636 472270.6975 352404.0749 486420.9302 516467.5227 330303.6488 489462.9605 318487.4916 680720.2417 459830.3483 434095.9162 332758.5357 323487.4714 515603.3187 552848.6579 822219.3477 613361.4611 553708.8349 625048.7528 572524.8026 C13112 Ancitabin hydrochloride;Cyclocytidine M+2H Unique NA 131.5336 19.6 4 131.5423_111.6 0 0 1309714.71 1616221.452 18210936.31 18603265.03 2042641.663 6820309.915 11268305.76 31653577 28713724.35 25931117.29 19074586.73 18879965.93 4225845.077 21821193.36 8126251.267 2702910.582 12275521.61 11232930.17 30390062.59 29004887.66 7121629.064 7535811.82 23357351.65 26011061.6 7428338.402 29605886.04 20704115.13 13201442.31 12470268.4 14017332.16 16726958.89 11508865.27 19978752.16 35607615.16 36683274.93 17798105.29 9780234.227 11848621.69 10627967.25 24227515.08 36983002.93 26446944.86 27785212.09 28184195.66 5453947.983 6152316.314 2794118.565 2751717.567 4366901.757 4699016.349 5739992.757 5492888.101 13638410.53 8328326.168 10652019.38 11566946.06 10285139.38 27649899.52 5560862.954 8101713.254 16576933.03 7353828.413 12086386.23 7604924.661 12927691.11 19430439.85 21150349.46 17826965.55 9811131.652 13112223.09 6283214.132 5950742.727 17702204.6 36719809.63 10624101.22 12201823.51 15699197.62 17196232.53 13669446.35 15868760.71 33149412.42 34775251.58 14736494.23 47013765.25 22581852.61 15223593.14 18411096.29 43329982.58 14338935.8 24113406.43 29255860.02 29092701.75 6730903.902 6205904.113 3883431.303 606302.9472 2949878.469 2727007.087 3260506.064 3181778.486 28832191.92 6611047.068 15842085.73 9360063.415 15421569.54 10747523.22 17917607.52 22135500.35 3223658.698 16846361.13 26543265.44 25877284.91 9347285.444 11871807.74 9191658.603 20804684.71 22647619.69 19363590.73 3266358.241 2757937.97 23082288.43 10977855.08 22979603.09 31278335.27 15591550.99 16569884.29 39867088.7 29987697.2 31041169.99 17893614.18 28569733.8 13476556.05 46362701.13 17758635.46 21853454.02 18352282.79 33548939.42 15924262.65 19772268.07 18497617.07 3470667.045 2954865.289 1022280.171 1001380.085 4110197.72 3976829.747 2940297.329 3115253.844 20230947.91 4766742.205 6856908.141 6494871.212 22055748.58 20244356.96 11804823.52 15752507.89 15634654.96 26631443.43 22563538.76 36627469.38 25502795.96 17715692.41 17932093.23 22340577.79 14130598.49 3429325.837 3074056.241 20380130.41 24341000.57 23495082.25 5960559.579 34076290.99 37035486.63 36486783.09 25086181.45 16209611.24 25447928.35 27615107.66 39647932.6 21642979.94 14226954.59 23780374.38 18886649.61 15681156.35 15126823.01 4802925.349 4479768.053 1641428.367 4504413.565 - - - - - 131.5423 111.6 4 131.5736_123.9 2279403.575 2686082.744 1549959.666 1441484.248 0 668286.271 3686664.122 1278524.503 934362.5026 1936233.392 2583406.496 2168607.292 2711191.251 3322273.628 1105518.79 883598.8245 1703395.746 2027297.41 1290399.593 4921288.457 849471.8563 0 808527.188 660091.439 2157724.874 711155.3763 432026.525 0 3401689.513 1327582.794 1335015.972 797293.4338 618031.6444 1919302.834 3129643.146 1604329.019 0 1247686.708 0 1661975.365 773279.5372 1508347.375 0 1073182.691 641182.5897 746335.7092 936748.7617 713241.8037 2563382.093 926467.076 1197736.199 452177.5258 3467739.432 748769.816 241033.4749 0 1917170.248 0 3095204.724 811380.6561 1538820.481 0 929984.6668 0 0 0 0 3197966.898 2273107.044 416273.2044 729993.4361 2396751.456 2066413.72 934097.551 1041792.362 255536.6217 727576.5331 823907.7512 375576.2808 1523398.029 1198081.677 954284.7995 653990.6541 1405304.023 1362141.933 1284023.208 744444.4298 2615672.212 783142.5389 3918121.87 1870937.038 2239199.52 824316.3312 1020675.292 838895.2583 428749.5873 477778.6024 709975.6464 827775.3515 505539.0136 651918.1088 2793177.45 764162.2782 2192128.491 1235281.619 0 731786.8549 4794489.24 1184546.031 920696.6694 929052.4349 0 1225143.025 1431179.193 1162253.911 0 247912.2724 383731.4725 1485662.867 1602735.157 0 914418.4705 3224480.918 2415822.606 1359841.155 3808308.493 5328269.478 1459221.661 886661.0936 758856.4133 1185805.04 1293602.938 1312819.528 1114053.62 1161598.489 1684755.334 2278974.918 2003538.325 730167.3062 0 990796.8646 910044.3356 598529.1565 368549.2115 678061.8405 816183.7131 390811.9796 341378.8771 1405689.615 0 4366299.928 0 1179274.146 0 1737038.492 1753482.62 0 1091653.345 1778434.82 645103.5976 1175330.064 873823.4861 1877311.097 1474134.469 1899977.311 812320.2079 7774359.066 1117738.942 1526246.18 677767.9853 2491665.627 614419.4226 796782.9497 924826.6959 1266581.382 1065363.646 690253.0174 1064512.268 0 747495.4175 1231700.753 1051127.779 1533481.558 795721.0084 1517788.277 398055.5293 409099.491 357395.7952 381150.7461 853216.3512 4510321.824 - - - - - 131.5736 123.9 4 131.9298_137.6 1183883.262 11023460.61 10860235.9 3518899.939 24445994.04 25114031.93 17790266.04 42259780.28 30448757.7 27096427.86 21927059.27 13078093.57 12669430.92 17600382.04 23213829.16 35627758.05 0 2426913.956 49044253.03 10848106.94 0 18398108.86 11952494.2 0 11075859.48 11642560.19 0 0 19813619.86 15787257.77 20435325.33 8555024.643 0 11228973.5 28759941.12 14981790.65 33810693.96 6471139.828 0 0 26220132.05 20588434.49 38917917.9 0 0 0 5819354.074 6231864.051 3337709.792 2924501.98 12020537.76 3491912.258 15671674.03 13559033.64 29326896.8 7281072.287 33089524.1 13424603.45 5409859.974 9705325.382 3478728.158 29351686.79 28302956.44 27352734.91 2246209.859 26194988.38 5214310.958 22228012.28 4984257.194 33814648.18 17997928.73 28768272.01 2028510.052 1878706.714 31802374.6 25989286.36 15365174.83 1875898.406 5568344.371 8008518.788 5312278.207 10064812.35 3858515.271 10004050.43 6980060.359 22526867.04 8647251.094 8597002.742 7158959.226 3486301.504 4156575.617 2123275.631 3124544.143 2042078.536 5431411.838 1835101.712 11717349.61 2860287.927 2220906.29 4362106.336 5562587.562 2029455.655 23552328.63 22149309.13 4811589.471 9635416.712 7886993.528 55961381.26 8079938.328 15624868.59 3430668.921 9345593.725 10244670.14 18306533 4592912.965 31127235.89 10518245.23 21497981.9 23924646.6 2734499.855 3467846.709 1895640.012 33288608.37 14031721.61 15462439.43 21271551.49 3892217.446 10566966.2 11285557.4 14813244.52 12723523.82 4400386.029 7716023.043 4024112.848 11069277.45 3693150.098 4181025.966 12635447.83 22452805.68 34491846.04 5676753.711 12847171.85 2452404.689 2385231.536 2541139.123 7626286.512 1456154.732 3190151.182 4889958.517 16531657.42 51530912.38 9829488.344 2566874.539 35643970.73 30021910.53 12396973.95 9465590.685 16881166.15 10656614.12 6496170.568 20857844.32 31981075.55 4817186.718 10493582.56 20974858.32 15774106.9 7310247.339 15470957.58 6784816.642 19889425.62 6072587.661 6457321.134 2323705.795 23074347.62 14270226.27 9568006.164 2586605.797 2131500.735 3478352.295 16888347.73 14657343.7 2870975.99 10880183.3 5316372.024 27372871.59 2719314.465 14645779.77 1624691.136 4395146.603 8745338.963 7135031.481 - - - - - 131.9298 137.6 4 131.9298_276.9 7313136.906 7418328.997 0 0 13381918.46 7685664.091 4634875.018 12123771.15 9128157.913 1706127.838 9909342.08 12055998.5 4888095.25 6163013.559 0 0 0 2514709.258 4713943.35 0 4135637.944 16343794.48 6378360.124 10950756.24 15512399.57 0 6523526.543 0 7539476.879 4611703.997 0 11419469.43 7915436.799 0 5345626.091 0 4541828.966 10580313.93 0 2183918.769 0 18745715.31 8150097.029 8442408.554 0 0 0 3603836.632 0 1037675.088 955461.7617 7712925.28 10229979.95 3391713.051 9314799.132 5045085.577 8008290.173 5818545.139 1348768.758 1238669.668 1410423.473 7435851.78 7127935.184 30817503.21 2262690.552 6028390.016 1802375.066 7134011.527 2081555.668 4036776.657 2512694.697 5543675.318 1405996.761 1444435.628 1365891.451 1414619.886 9674170.022 1484552.278 915876.4817 3247161.736 1621152.989 13756990.82 6526279.084 1291814.845 13852285.07 6919086.381 3011532.333 898919.9638 1203975.022 4361640.582 1094878.849 1802908 6309398.154 5536688.921 830693.8983 860849.0286 12784659.03 820818.7702 2144534.316 2008837.181 1189747.411 1459016.213 18660122.7 1991980.734 855571.6513 11749684.16 18264372.06 11863596.23 9915533.273 1530885.373 12257622.16 5918652.827 9662704.633 1098548.289 937864.7074 2059125.627 852394.6401 1636911.87 4114999.367 1045473.302 1567921.68 1379305.889 1929229.754 8141106.728 2230631.518 11581256.18 4235031.142 8452127.801 6075136.017 1707721.003 1450638.536 1184334.271 13397396.36 3099776.138 6951072.967 999162.1225 7171446.955 8376353.945 2304967.333 1806439.599 3502604.692 6991452.907 2265218.138 939438.5004 903480.9943 2074747.419 1486440.363 1541099.676 3555716.651 1632208.236 24684534.42 2812213.704 2289809.074 6119254.988 1994267.842 2724634.795 9345546.478 12782887.31 6405260.841 5615788.736 2518222.352 2183958.231 1917041.103 2519562.518 5875704.109 3703858.247 2316790.724 1846577.973 1907840.311 15534425.14 6733406.872 2257771.549 1599426.478 1879630.403 2818930.002 3776099.85 9194503.464 1858841.449 17724203.11 2223479.033 3902873.845 1331312.253 3872648.684 2168316.589 8061862.819 4403509.644 1929905.744 1855855.417 1517488.003 10914559.77 2059175.833 - - - - - 131.9298 276.9 4 131.9618_11.2 238487.6649 185223.1469 169880.2419 169567.6914 180789.8084 197571.7349 395949.4129 228185.7582 220788.1823 225859.2602 214504.0596 216622.7804 193286.7726 196525.013 213953.2731 187541.3034 136710.2052 192460.7192 198823.7062 203002.2522 222581.3349 228129.3904 192221.8513 174765.5336 133350.3822 129510.2957 179700.3684 173548.1918 128823.266 151144.9065 168477.3667 180044.5152 202759.5927 165315.7156 187239.4957 169826.6546 217603.6555 171408.2384 214606.9371 189713.6115 335554.2444 159392.0434 153495.6704 173983.3359 119989.3228 176360.0088 102707.4167 92039.8777 0 0 63217.32818 163859.6719 191840.037 283400.0383 192790.0721 203835.8097 189785.1366 215682.9067 222401.1743 221080.9072 173298.6419 240425.2812 284979.4353 261489.6301 157389.8451 209141.1713 207985.7757 201793.8658 217632.5356 170588.4667 187309.7978 224143.4992 173210.8617 172954.1611 190499.6874 105680.7895 220747.6014 201634.5009 188402.3544 75246.13999 0 145172.6782 191258.6142 151435.525 208099.1451 207696.198 225259.0536 178743.2859 192096.2517 117880.951 196060.9398 219812.7901 97151.04166 151568.653 0 0 56655.67222 131838.1451 0 86487.28882 0 181481.3553 178379.6555 174446.2265 121397.5523 235618.4967 248322.1966 243326.2282 264096.076 219416.8055 226502.011 145628.533 137153.6379 150044.4261 199845.7462 72016.41825 52106.51561 188393.9616 199689.4156 234847.266 209808.9589 120275.5311 232987.0596 189546.2322 211061.1284 242934.258 216820.9558 240182.8403 189615.6277 183314.1085 28995.77679 177299.0683 285004.7147 190457.0165 242020.1691 219371.8128 232462.3991 228933.1416 241311.979 219104.3986 253929.2523 232915.8847 0 0 0 0 0 0 46865.77762 172613.8029 177650.9127 197895.9981 197293.5025 208825.6381 227464.754 218104.687 172267.9334 164194.4926 213519.9629 222183.7672 176861.7052 242944.9836 194098.4253 203555.344 220054.6753 148520.7654 221601.2177 144393.5678 209491.4677 164565.4489 129542.7714 0 61227.79179 196456.1776 201493.2874 212921.5799 251338.7958 0 368558.1156 213888.863 181826.6389 213449.0206 174014.965 223284.7096 107602.4732 143127.7102 153909.2967 0 0 0 0 - - - - - 131.9618 11.2 4 131.9669_290.7 0 0 0 0 0 427485.3471 498000.1878 558422.9302 472384.9042 754125.4211 515681.7808 341267.1956 643391.3289 420749.5826 368736.8284 504175.4367 323059.3093 435902.6585 710581.5232 232980.5006 559952.6591 350814.9741 0 631706.2676 701137.8203 358094.6359 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132.0352 270 4 132.0407_117.5 641648.8882 12122628.82 10173199.03 9851356.31 66231985.5 66901696.08 19462207.82 38046934.25 46940649.41 67040448.17 59846245.69 56078318.16 55941399.62 25801443.59 639383.466 1000043.225 0 4376742.619 25027385.77 21827721.15 39825140.35 73074599.95 25842037.65 27539643.28 62851050.32 62894513.73 31889073.43 2642306.367 165645.6205 224610.0458 0 9881819.749 35956972.35 27912606.3 39350273.91 49185610.07 43398862.56 43836486.9 25510569.45 31563316.4 24094320.19 5583965.087 678945.7256 0 7616723.852 38313311.37 10242022.54 9719941.306 11822704.92 8148881.852 7594167.755 7938244.755 19731110.12 19991905.23 15863452.23 0 0 7365981.279 19824575.85 27915697.92 13510471.71 27360939.87 59601982.03 21119422.7 39004974.07 28363551.28 33161513.67 43593265.11 47792718.65 42915066.87 29357160.23 48606366.12 15816519.06 14700260.46 39531482.17 62400163.34 7935483.491 0 0 0 0 0 0 23045829.23 27367538.63 60558232.83 50969686.09 36831756.64 34435201.13 86430219.39 32764796.25 49991725.89 68794240.19 30012608.48 0 0 3355337.253 2682559.552 4206057.97 4655661.73 10830515.19 10354995.33 69362857.61 25855911.58 58062282.94 38380509.35 44673129.41 40306773.75 40467227.48 2521239.068 2721140.42 0 247076.8818 1062252.674 440329.9814 0 5765962.257 33685372.15 46923102.07 46257322.9 9472417.757 8954540.509 49256895.81 39681417.15 71714501.96 76927271.08 36684746.09 8968810.77 5436761.415 1993986.892 1767736.268 12651819.64 38286915.43 27213948.77 60241450.81 34191187.82 35812890.53 42880293.75 54258880.26 50789801.65 31214681.08 7081658.306 0 0 0 871475.0991 4047069.08 5329908.326 7996928.464 9415323.072 52876724.56 16136514.92 19009343.93 17838079.43 47455956.49 36418680.1 5121081.662 2516247.772 1539901.116 22262022.27 44623398.73 62222427.6 61940260.57 61381574.03 48236539.73 59046470.72 38676507.42 9415509.912 7167722.46 7958639.397 2247108.052 3142462.275 931385.3304 24370334.71 48550435.66 62361397.99 55656607.76 39734179.86 42949875.02 50856276.52 57786069.87 44846172.94 14522937.37 1971157.449 884087.6112 2003415.729 18466595.1 6255155.783 6822161.904 7531255.607 5412569.146 C06145;C14275 3-Butyn-1-al;Furan M+ACN+Na;M+ACN+Na Multiple InChIKey=OGQNOIVDVXRWRE-UHFFFAOYSA-N;NA 132.0407 117.5 4;4 132.0421_115.4 0 0 33056145.95 34756698.76 0 0 0 0 0 7170162.578 6488427.017 7415088.549 7449678.751 6094646.415 0 5568661.845 5520880.643 0 4810386.823 5330306.111 9108479.812 5848488.525 4408466.611 4042701.382 7823913.388 0 0 10359041.83 5290415.869 7289071.125 6903851.184 5840656.971 6509065.571 0 0 7805708.663 8960523.628 5581241.019 55548814.23 6148610.18 5033848.367 6337789.885 8692621.426 10613244.71 9557779.16 7247071.646 23885873.9 18348385.17 41511697.75 8060693.423 7526287.041 7427694.373 16060060.47 15513164.23 15697330.71 0 0 4700169.084 0 13974555.4 12030710.93 18419085.49 0 0 26198803.93 20236116.61 22595935.12 31103405.49 0 31658451.59 23684468.41 0 9598812.021 9988420.583 27891268.51 732802.8292 0 324981.2086 0 0 0 0 2271139.182 1167274.383 17816214.19 17818505.75 0 28792334.51 26114452.56 0 24343485.22 40694588.32 0 0 0 0 3433949.523 2123324.563 3289242.713 3723391.503 6446165.447 6212031.625 1930838.657 15132164.43 11914137.72 21016937.96 25008569.54 23436863.06 16158688.73 1690206.548 0 2543605.594 2214884.682 2912908.053 426729.77 1323535.147 2238299.435 10361614.07 27448447.56 0 6269757.791 5336849.472 30523259.87 23766621.02 46804281.66 16518812.53 22506722.49 3056512.093 8684103.492 4146831.671 4146707.674 2832441.966 24726739.99 0 28960236.35 21897238.39 21259351.38 26359916.01 33360572.37 29969145.57 17019813.19 1364171.252 0 0 0 0 1596154.977 2570431.086 3100865.215 4164388.599 8972893.127 7819563.424 9034308.497 0 24608644.26 26055290.49 3646455.045 1836352.216 1915871.772 2445731.991 21450018.52 35777204.63 33852049.32 30054372.07 13774359.03 29755260.83 0 4496803.116 2810538.153 4401053.53 3311870.231 1910358.213 0 9577124.504 27105091.26 38615352.79 29925678.08 20153084.02 24898762.33 26250652.08 33973490.97 24986686.52 1664940.172 3231483.765 1755454.21 1570783.709 9714062.36 3130879.626 3426119.865 3682354.945 3001397.9 C06145;C14275 3-Butyn-1-al;Furan M+ACN+Na;M+ACN+Na Multiple InChIKey=OGQNOIVDVXRWRE-UHFFFAOYSA-N;NA 132.0421 115.4 4;4 132.0444_32.6 870399.4753 1269124.931 0 0 468264.1069 0 1519647.748 1134196.818 0 1161969.651 2036774.28 0 2261032.836 1212178.11 0 1226255.778 1399429.617 1740967.693 1680041.268 286334.7999 699287.3134 1984058.229 1185211.579 1905732.572 774769.8159 0 0 978915.0647 284454.1068 279380.0264 2727473.513 2844117.899 1212327.388 1530480.126 6456156.114 7959411.718 0 1480777.156 774201.5911 805371.9252 1029937.273 1513153.331 1890981.519 0 0 921427.5507 0 0 2956667.591 0 0 0 0 0 294387.1953 852467.7954 1467838.021 0 0 5981962.859 453523.1794 2168847.397 1643853.612 3898007.384 1340691.057 0 1312968.95 0 1745834.146 2804202.311 1045281.167 3866500.682 0 0 1415935.212 4370988.582 2456894.949 4189750.335 1732117.305 2478463.561 3782674.416 2542424.829 2581086 1962420.358 1361646.734 0 0 1475065.676 1496580.415 2211530.257 1554134.324 0 0 0 749398.6154 956242.9184 0 0 0 0 0 0 1213031.749 3998035.321 6450159.358 1721024.981 2661524.205 2312566.313 2439622.655 4082479.215 1845969.597 1028083.037 0 1356878.148 0 0 2174063.21 0 0 0 0 0 0 2964847.252 3558097.266 1103142.15 927370.3199 0 2875076.856 2928159.92 1010121.688 0 5014669.078 2225612.329 2558409.386 2415319.33 1122948.016 0 0 0 0 0 0 0 0 571064.7245 0 0 0 0 1725123.124 2014824.988 3636240.505 3489061.188 1231008.301 6158091.827 0 0 1268442.07 0 768038.5439 3539177.835 1147618.636 4803715.875 0 671936.3852 0 0 0 5539887.412 0 0 521805.0287 0 2747136.327 3228096.71 1648232.149 0 1911692.963 1235996.388 1170490.158 0 1736640.089 0 611103.7399 0 0 0 0 0 2435056.667 C00650;C02775;C03574;C03742;C05578;C09957;C11130 4-Hydroxymandelonitrile;23-Dihydroxyindole;Dihydroxyindole;2-Formylaminobenzaldehyde;(S)-4-Hydroxymandelonitrile;56-Dihydroxyindole;DHI;Gentianadine;3-Hydroxyindolin-2-one;13-Dihydro-3-hydroxy-2H-indol-2-one;Dioxindole M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O Multiple NA;NA;NA;InChIKey=HOOOPXDSCKBLFG-SVGMAFHSNA-N;InChIKey=SGNZYJXNUURYCH-UHFFFAOYSA-N;NA;NA 132.0444 32.6 4;4;4;4;4;4;4 132.0491_67.3 241114.2805 1112823.445 318132.6571 224973.4985 12396502.69 9294537.057 93747.59844 557945.3146 839864.9709 7451284.878 3371962.847 3054458.142 4882133.913 8814227.849 356865.5997 1853491.296 413018.5524 115853.9178 4825645.795 742084.3736 5252796.516 11263021.88 3133955.066 3032419.838 6516124.231 11635014.53 892424.2903 4913166.423 4283217.311 4883743.293 2560702.443 2738109.312 1102032.717 5679047.501 2955348.877 1249503.781 9813945.923 3377454.043 454372.3646 7480240.744 135983.4538 6453085.365 2217071.015 4176150.392 7463681.252 1227988.177 60178.94331 57309.40325 765208.1781 1128854.491 1027977.637 4800649.097 3256478.621 4230341.424 1135302.632 1533037.842 450556.492 731063.6168 568708.6175 1937931.055 5424154.597 1328914.39 2169787.928 5325303.953 9056111.534 5581892.042 2214258.525 1242185.488 2930812.243 8417429.073 5680037.064 7950485.69 1471215.103 230569.2771 3584534.888 2334535.997 9538850.027 816022.8984 716342.049 4335140.283 5579848.867 0 2278136.631 1326367.048 4016650.464 3323761.842 382851.541 7198315.84 7828855.82 11759092.43 5972836.637 5502486.814 867362.0401 937714.265 0 0 865933.3021 1665824.18 933746.2602 3079690.423 1203558.494 1027254.098 5030869.412 3411299.614 2290208.729 13471214.73 2126648.638 1791595.732 2231947.449 9667501.199 3108261.209 4579919.438 3275371.369 6946751.649 2525041.169 3626802.889 1170836.367 1553541.063 6766229.572 1778026.566 949969.0278 1484483.559 1898444.584 1694982.198 10484865.71 1904112.619 13791562.61 3191706.425 3186114.207 2605324.528 2293461.145 1948394.758 2497451.443 10527766.99 4368292.667 1047980.265 1612531.732 1434636.58 2084572.216 1878148.75 2080954.053 2336964.754 2354788.106 918464.8892 1801724.344 1908243.73 4826092.283 1934609.081 1608330.699 1509488.643 3084217.683 4883245.182 1704758.972 4338463.01 2117855.818 1993629.959 8219120.731 5456736.269 1935924.286 2502229.803 1521940.013 3123985.076 9574488.433 5619974.064 15045275.19 2487862.646 2254236.241 1440848.493 1470633.576 2271832.398 2207479.985 5711943.29 1768767.769 2435111.028 3253407.513 9735636.64 1916556.761 2109041.804 2562953.078 2423095.404 3112411.174 2282444.175 2096956.46 4374359.488 2710952.97 2315925.875 2497385.806 2719639.498 1707781.802 1680137.102 4919803.994 - - - - - 132.0491 67.3 4 132.0558_212.6 1945945.923 0 3086383.848 2478207.462 1613444.317 3243000.856 1475326.03 2358840.12 2928371.176 2955499.21 0 1757566.664 0 1919355.94 3540265.653 0 2895321.342 0 814762.4187 2301426.59 1266442.718 0 0 2301492.24 0 1376848.602 3467939.411 906846.553 3687294.797 4416485.762 3597435.133 0 1496714.293 0 2749187.824 0 5594707.771 2743439.231 4121322.568 3804477.5 480993.7276 3315220.318 4913471.698 3550702.565 3519688.034 1320272.703 0 8593108.603 3447956.152 2920554.429 1197527.039 0 4999194.604 1006626.604 1166403.898 2943531.447 4540240.895 3992330.1 4175571.93 1957928.243 2401760.442 8643926.505 4615908.915 2816855.65 1799610.497 3080520.503 3148031.268 1162331.062 415723.44 3239644.812 3517823.318 3323287.174 833654.2603 415037.8148 3091997.128 2001170.464 2487910.495 2964440.458 3676035.015 3197785.875 3454774.08 1782692.493 3238246.787 2369877.066 1609781.371 3830494.276 3251280.886 3870786.113 4515865.851 4298152.327 3251962.6 3600132.938 2844447.627 3386100.249 3198919.759 885927.54 2240488.552 1163060.813 3959475.096 2411191.9 4630943.692 3292850.047 3750452.53 3239523.777 3992826.281 1133701.222 4463155.739 3466789.91 5706713.002 3058141.729 2729744.703 3920585.54 1712948.351 2665576.216 4067518.452 2033127.274 1457837.124 3677494.017 4665081.683 2540606.601 1967485.517 3362463.174 1839197.936 3965699.93 5508370.469 1917626.174 3445465.624 3580096.274 2576609.904 0 2398704.506 3646971.718 4717202.463 1628584.644 3805098.442 2491852.21 4151638.3 2530853.779 1633328.041 1423275.976 3974653.501 2161094.765 3343363.377 2547078.017 0 3170616.325 2800395.338 1869576.87 1350571.561 706611.1178 1640653.106 1926148.14 5288229.288 9000523.51 1450627.826 3748352.756 2637133.909 3282323.717 3289614.385 3384060.782 2541198.021 1122745.317 2331463.038 3112229.514 805389.6898 2732268.929 2701718.768 2605819.849 1939308.58 3680116.328 3661229.988 1648937.956 3327988.829 2562364.03 3272972.081 1631819.942 2597227.658 5336943.76 2139348.061 2602962.913 2545763.597 2904055.736 3294504.673 2124360.5 2366410.406 2786491.49 2725243.733 4457910.502 3618385.288 4280385.323 3348899.612 C11335;C18260 NNN-Trimethylmethanaminium chloride;Tetramethylammonium chloride;16-Dimethoxypyrene M+Na;M+2H Multiple NA;NA 132.0558 212.6 4;4 132.0558_287.7 916270.2356 2165240.92 2188619.036 2595462.486 1690647.943 4501064.562 3534048.043 3265237.501 3528994.321 6230905.086 6436460.783 5489942.73 6304350.2 6034452.185 3785507.356 5676466.082 5770878.88 4775672.504 7399903.069 6303611.392 8607102.659 5555107.431 5809012.904 0 5619261.237 6778297.439 6812519.431 7683869.778 6766762.101 4489830.793 6711560.93 5845790.99 0 4508625.281 6991958.528 9463722.708 5918450.199 3476872.555 4175675.675 5535477.943 9284583.307 2867708.844 6261270.015 0 5755817.406 6718441.807 0 6938768.527 0 11609838.01 6261928.146 0 9338632.751 0 4326335.782 5624832.66 7833444.955 6920924.052 6221650.562 11513405.77 9100873.248 4879923.808 9660947.603 2193683.071 0 1603713.543 4396422.989 3427884.313 0 2318871.292 3481718.457 3938740.526 2298437.17 0 2753666.986 3396207.527 3541620.522 4539508.141 3805398.814 4197719.204 3233936 2814354.825 3091980.981 1181031.548 2785570.374 2203663.034 1817546.44 2392857.313 2551513.565 0 4507452.631 0 4736787.326 4413248.451 0 5039036.14 2395385.014 6856531.438 3611797.809 3089248.365 0 4083228.741 1034005.727 4454904.533 5233375.699 4427598.906 1920881.8 1988840.762 3686013.263 6939536.097 3526493.921 2851757.717 7629146.759 5066720.564 6470307.359 7372382.158 0 6949808.834 2884234.232 4165980.889 0 5865675.503 6013281.2 4179441.398 0 0 6043710.18 4823592.604 0 1872918.442 7643692.328 5702697.939 0 0 0 4141670.866 5652256.502 5453047.115 7985108.748 4730761.518 4073150.075 0 0 7741932.134 3567747.953 4090869.518 1895858.46 5491601.771 4292949.209 7121593.468 3933468.571 4691581.648 3679065.156 2269202.469 3131317.045 6431491.721 4719003.793 3168221.515 2954478.229 7057130.62 5500636.584 5282893.706 350390.5515 2991316.126 2561080.734 5312135.974 5839065.895 6152141.488 557170.5355 2256465.976 2330109.896 6192783.11 6331783.874 5298195.49 5607222.138 5176028.489 5353516.338 2896395.709 5140207.199 1671720.859 7033912.417 6925269.49 4706792.439 6664459.015 5615590.952 5340038.533 7676223.398 4522559.261 5520254.125 4508872.736 6411907.853 C11335;C18260 NNN-Trimethylmethanaminium chloride;Tetramethylammonium chloride;16-Dimethoxypyrene M+Na;M+2H Multiple NA;NA 132.0558 287.7 4;4 132.0656_53.4 62396595.25 67559724.1 65140750.91 53980219.49 10517995.8 9992046.481 4213464.572 9577292.38 19188794.2 18473174.95 23899126.08 21869341.23 26686708.02 8704135.971 11064227.29 13236613.31 25372656.93 8847431.786 9973141.961 8672307.206 11162297.37 21928021.7 6399912.193 13383434.56 10910747.07 12790770.69 13773084.23 7533388.796 13688336.89 0 12558986.77 9615516.132 29458120.73 12187641.72 5176254.174 14038974.67 25849198.17 15240335.1 4960887.759 9518378.334 9188935.749 11181750.11 8781531.21 10399575.41 9395873.133 13785096.2 56018197.01 50051271.65 52842091.49 68096598.13 66972105.35 70544941.28 6746011.595 6585819.735 17514670.29 5066398.454 9209947.63 9458659.386 17117239.92 17758450.78 9296179.536 10281441.36 18874144.53 16479172.94 10815909.88 11582028.73 14202168.21 12238318.55 15204631.69 10113971.1 10399987.95 15607658.84 6356440.932 6027014.929 15926375.04 9911877.79 16707771.06 6543655.447 10038336.97 14442386.08 16935891.69 6672587.111 24411192.06 16347565.1 8070172.594 25761320.05 20065505.31 12002353.11 12789607.58 21305923.35 8198047.026 12664046.2 11341217.42 11345680.2 50112436.67 56523927.53 62451691.09 53133041.57 65531240.45 58864982.27 3403643.247 3049420.405 8681958.651 10988033.16 27848047.72 9736324.258 9347607.934 12395010.62 13367177.09 39460465.56 14007506.04 8671368.126 19736831.58 10708514.67 7073715.356 7385341.495 11802828.94 8962486.185 10736147.37 15485857.92 3468597.679 4024467.076 10747039.06 11773894.96 26607264.61 25286656.82 9480894.627 7116753.263 23983898.53 37291720.43 15154017.16 18326220.98 30195890.1 12069151.08 28252971.3 5836433.062 10836266.62 5272491.292 5828683.373 6770496.45 9413103.419 8779511.862 54092283.64 55191608.24 56407038.95 51102149.08 47578939.2 45965721.76 6049337.639 5885996.614 11177211.61 7434509.562 7152733.141 6535207.874 18659019.76 15545530.96 4030358.597 6595418.792 11827504.08 13806336.47 18508109.01 16129018.09 13482861.48 5336617.161 2366807.043 32673111.41 7605122.491 4257913.11 5338161.123 9540222.8 15478249.83 21045720.42 6760721.634 15441961.64 19264045.23 39335299.23 20746781.17 9768465.651 9802399.152 11752652.67 18228413.17 12340465.71 21531208.64 7257655.606 15948280.69 7593395.762 9043718.994 55677085.67 53573829.23 56285448.55 74749670.75 C00430;C00430;C00430;C00430;C00430;C00430;C00430;C00430;C00430;C00430;C00430;C00430 N-Acetyl-beta-alanine;5-Amino-2-oxopentanoic acid;5-Amino-2-oxopentanoate;2-Oxo-5-amino-pentanoate;2-Oxo-5-aminopentanoate;alpha-Keto-delta-aminopentanoate;2-Oxo-5-aminovalerate;5-Aminolevulinate;5-Amino-4-oxopentanoate;5-Amino-4-oxovaleric acid;trans-4-Hydroxy-D-proline;2-Amino-4-oxopentanoic acid;2-Amino-4-oxopentanoate;Hydroxyproline;L-Hydroxyproline;trans-4-Hydroxy-L-proline;cis-3-Hydroxy-L-proline;cis-3-Hydroxyproline;cis-4-Hydroxy-L-proline;L-Allohydroxyproline;(S)-4-Amino-5-oxopentanoate;L-Glutamate 1-semialdehyde;L-Glutamate 5-semialdehyde;L-Glutamate gamma-semialdehyde;cis-4-Hydroxy-D-proline;trans-3-Hydroxy-L-proline;trans-L-3-Hydroxyproline M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=ZGXJTSGNIOSYLO-UHFFFAOYSA-N;InChIKey=ZGXJTSGNIOSYLO-UHFFFAOYSA-N;InChIKey=ZGXJTSGNIOSYLO-UHFFFAOYSA-N;InChIKey=ZGXJTSGNIOSYLO-UHFFFAOYSA-N;InChIKey=ZGXJTSGNIOSYLO-UHFFFAOYSA-N;InChIKey=ZGXJTSGNIOSYLO-UHFFFAOYSA-N;InChIKey=ZGXJTSGNIOSYLO-UHFFFAOYSA-N;InChIKey=ZGXJTSGNIOSYLO-UHFFFAOYSA-N;InChIKey=ZGXJTSGNIOSYLO-UHFFFAOYSA-N;InChIKey=ZGXJTSGNIOSYLO-UHFFFAOYSA-N;InChIKey=ZGXJTSGNIOSYLO-UHFFFAOYSA-N;InChIKey=ZGXJTSGNIOSYLO-UHFFFAOYSA-N 132.0656 53.4 1;1;1;1;1;1;1;1;1;1;1;1 132.0741_44.2 25408600.48 33669718.79 14348050.15 19465060.41 0 0 0 0 0 0 0 0 0 0 713862.926 0 1198736.984 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1390339.327 0 0 0 0 0 15931843.44 15118060.61 25558146.21 0 31759212.65 0 0 0 0 0 4419976.233 0 0 0 0 0 0 3907248.601 0 3715141.802 0 0 0 0 0 0 0 0 0 0 2502104.176 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22400125.15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1968258.736 0 0 0 0 0 0 0 0 0 0 0 0 21029199.8 0 0 0 0 0 0 1729285.175 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 132.0741 44.2 4 132.0768_60.9 259370747 459317475.9 252390295.8 230335235.5 1068529146 985731428.9 309508684.6 310650894.4 536950123.5 415363054.6 635169509.5 727262127 717934769.1 917828096.6 353132723 542955132 296486472.1 301516038.1 290547676 514735807 836570687.9 613236945.6 529341737.5 523266629.4 913165718.4 1084572277 340521431.1 950536663.6 515197852.2 684606324.4 534934602.3 540980021.7 564385163.1 728275592.3 641284580.7 904098708.6 1468212860 762895727.2 435754067.4 896344375 332762152 1018567300 511467088 611282368.3 963165534.4 607387797.8 220900004.2 231448429.7 383865695 517440343.1 243464613.9 223159719.7 454879620.3 477965622 489667138 713190700.8 483065170.2 522445459.6 518802062.7 529491203.6 466856157.6 681283225.1 1277904549 616511326.8 441287764.5 295678723.6 421953899.4 752929622.6 576813582.5 741882308 519567532.6 435815152.5 329760158.9 341476119.1 619714992.1 1248630377 546473416.6 573235640.8 669113989.2 605117973.5 440189570.6 552240159.1 1456236939 787311430 793236913.9 500310215.7 535416111.2 493907525.7 425758614.5 875078930.2 590125481.9 515945360.5 882058304.3 597908009.9 188480674.3 193344046.7 425531104.9 340448965.5 214264074.6 229375582.7 312843556 313138216.1 1143618478 811489150.3 682495424.9 502453829.8 697942163.3 637033863.2 645023992.3 1585845272 782813044.3 349107362.4 1024062858 576213911.4 338468109.7 363019691.3 428497349.2 555691595.3 540315233.9 633428227 285387035.8 285796947.7 613400929.9 596225547.7 251880667.6 468069533.1 413221717.7 839527494.3 1044019283 679407877 527449995.1 532227508.3 791418513.4 377850842.6 1336502846 291164911.1 521283860.1 593825338.9 778044507.2 738213048.9 718898103.4 645267710.5 218484963 196275564.6 356784613.7 345974531.1 235230837.1 202673288.8 274929194.2 277382593.3 942052938.2 333179895.2 371676265.7 295383968.3 592907057.8 576365339.1 736685604.5 700059788.1 510799859.1 477627467.4 395533486.9 960170111.2 632576347.9 780613244.8 622100104.8 845592302.7 526015514.3 271702158.5 269309125.3 554683348.5 531840896.1 478909292.3 413001559.5 671315664.4 1090288966 1180544959 607527097.9 423087024.4 1029272079 689580778.9 977570311.3 741544707.8 690075811.3 1324244068 863657165.1 706614743.4 620934217.1 191039356.8 187546924 380779225.7 444867223.2 C00300;C03065 Creatine;alpha-Methylguanidino acetic acid;Methylglycocyamine;3-Guanidinopropanoate;Guanidinopropionic acid M+H;M+H Multiple InChIKey=CVSVTCORWBXHQV-UHFFFAOYSA-N;InChIKey=KMXXSJLYVJEBHI-UHFFFAOYSA-N 132.0768 60.9 2;2 132.0808_45.4 17554281.37 26317420.1 22509759.6 22062036.16 1156952.944 1242984.226 1367591.178 1485664.109 0 539080.9873 3322313.766 939595.0305 7698945.075 1355570.996 3190936.992 3527962.384 1010987.379 1308982.214 634344.8857 1471643.348 1253792.748 1675726.218 1693796.478 529126.826 1086484.513 1078582.744 1353952.533 1530556.513 1858342.218 2117478.525 386152.4853 1384318.633 1016547.855 112510.0585 1449156.132 0 3967434.855 2331582.542 1349052.403 1370239.501 1497182.346 1985959.037 950364.9801 762377.2488 1075575.448 921159.37 21612070.17 21176217.26 28026865.14 29361644.67 25744328.11 25572783.8 1439950.097 1441213.488 773625.3094 2829451.519 1565707.943 1593500.718 2907684.014 4298144.421 769255.0244 1975092.233 0 1281894.062 1053726.392 1182320.51 1805628.995 2167856.998 1892721.934 1527155.281 1884079.079 1052303.171 1169875.86 1367896.155 1536068.759 0 508968.7938 1764324.335 2293207.276 2599198.419 2384236.05 2241663.269 3745425.973 2557562.837 1515538.482 10299329.18 2843084.003 848588.1739 1869460.728 2852627.36 1571623.139 1668888.224 1304408.058 1309482.325 21414951.15 20820926.59 24534637.52 25986524.18 24417117.69 24189915.04 722609.3875 590124.2274 950778.6898 0 5359842.103 956667.9263 1315242.566 131425.9682 2049745.405 3216959.064 4410957.86 955489.639 595241.2853 1975500.547 653385.2303 1333903.328 2083836.538 243713.4893 481871.8342 1133819.326 607683.2597 521995.6397 570901.6013 3810052.91 3482344.733 3493593.02 1123392.495 0 2967154.683 5041282.152 948381.1964 2658109.467 8457175.232 2545266.241 4677247.263 1643208.137 1772916.094 2119075.159 1337168.477 1062348.591 678589.0502 798742.6728 22240292.67 21963147.45 26917753.03 23021933.14 19936529.52 20392012.71 1072384.288 1143270.945 861417.3797 1049102.543 0 1618447.464 1367983.601 846424.389 1436900.538 0 2450115.801 3135385.031 2009792.646 1692920.781 0 0 0 0 1345990.686 1160074.006 1123114.532 1014444.777 2107973.088 1227940.003 667298.6434 1236022.586 1473838.162 3632836.936 1047673.8 1002401.256 1049863.435 2192665.054 1260647.786 1223459.938 1475303.205 841632.7783 1756508.302 1118225.299 1180766.814 19649360.99 19415062.99 23857487.71 25541946.8 C02596;C08313 Tolylacetonitrile;o-Tolylacetonitrile;o-Methylbenzyl cyanide;2-Methylbezeneacetonitrile;Skatole;3-Methylindole M+H;M+H Multiple NA;InChIKey=ZFRKQXVRDFCRJG-UHFFFAOYSA-N 132.0808 45.4 3;3 132.0866_93.2 9785634.667 7813850.33 9182060.818 9293966.28 62578710.35 67201433.99 8986549.789 13624846.31 20529983.56 27221092.58 27736796.55 18087859.9 18054285.47 29462638.85 14932754.23 31053592.26 21863514.68 13372671.45 17617450.49 15339998.73 27729033.68 41120316.23 28274840.44 20218771.26 64121707.52 67703579.7 15089792.59 23274956.94 29290209.71 24111164.03 22986520.94 22067823.21 23211228.61 19746078.15 23762933.19 23785425.59 23970170.81 25498554.43 15070466.04 22703231.6 20222004.7 37716073.05 36628418.47 33399731.27 75503971.28 65447740.9 9431419.226 9256120.86 7883671.511 11934821.01 56915313.1 56616886.53 27818017.32 27631741.58 21186187.93 14339388.45 18499854.35 14665459.08 17354301.99 17676351.17 10536764.88 18679236.49 39997263.42 14891974.72 19414635.11 10569349.6 10124991.72 22411614.47 13645353.05 14046026.44 15032193.26 21444699.26 24160931.25 23040526.35 18402578.61 29293697.69 18144242.6 13196534.02 16940093.06 19818740.37 16267362.86 22103100.82 34757884.7 23710566.93 21857349.05 18862900.04 17589534.73 15587078.13 21205467.75 39538688.07 19603640.3 26701862.28 83339280.42 82673121.35 52683517.01 50794260.99 10155378.49 1798493.044 10624434.19 9876865.275 16109142.2 15238911.9 36770239 5185899.017 15735268.27 17181214.89 12729243.55 17663456.61 26012435.16 35299622.98 26385176.69 16363470.16 56406137.82 33370199.98 15805333.68 18543422.44 14776729.2 27758048.23 25007890.58 21094918.78 13428504.98 13086336.56 25601165.81 15310997.51 21703911.67 34920738.94 17557144.46 34406138.64 54342637.02 33196589.21 54414249.1 19385166.65 26917221.44 13807058.42 57825173.48 19991379.96 18687099.21 28291033.07 41289762.85 43422416.28 71149610.89 70103389.39 10000589.34 10006422.75 4406262.031 4282062.833 2691328.412 2289171.109 7589168.228 7845595.214 28108588.22 2974777.172 7951603.59 6938916.223 31028159.74 32178857.09 25415084.49 34394097.45 14255448.67 18304001.54 46656349.5 51735652.64 39754479.5 31553069.1 27717382.27 32820361.86 19390516.49 7382505.119 7008021.885 43345380.97 43410251.66 37793217.15 12745602.75 32592923.81 52482224.73 55402433.9 44652651.99 18947505.52 46813172.38 39321232.38 47272794.12 29696398.19 27016733.48 45077992.46 45041682.7 43961081.92 39030931.17 2165054.335 2029578.377 3631579.419 18047212.61 C18132 3-Hydroxy-geranylhydroquinone M+2H Unique NA 132.0866 93.2 4 132.0897_96.1 0 0 0 0 643292.1419 706859.5017 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160730.6682 430103.5824 251905.8553 0 824440.5283 1002796.866 0 0 0 583054.997 0 0 0 0 135156.7653 0 0 0 931310.8036 0 0 0 465011.7149 0 924787.1372 818198.5354 0 19170772.18 0 8258094.002 0 0 520927.8771 500969.2032 0 0 0 0 0 0 0 0 670948.6442 0 421400.3475 0 0 1376667.927 0 0 0 0 0 447074.6317 374989.0219 0 0 709831.001 397934.77 0 0 0 0 0 0 0 0 394924.5948 448273.9619 0 0 453996.8735 795489.9884 770184.241 0 0 6249317.662 0 11674044.57 0 0 401507.499 0 1739652.602 0 0 0 0 0 1499571.136 686781.0029 649220.3151 724921.6782 0 460117.1601 0 212647.9634 616707.6216 607399.3775 545776.007 0 236290.5983 0 0 0 788563.2571 0 721542.7457 0 0 705076.3749 268143.7466 0 0 0 0 0 0 0 659889.2834 1115865.868 1043008.381 0 0 0 0 0 0 323273.3071 0 791194.1955 17339496.31 0 569565.2182 817523.0486 318733.484 0 1174299.735 0 0 0 587105.5753 0 881712.0404 0 1178658.312 0 322985.6918 328818.9805 774007.6535 675626.8235 885595.3293 409348.7003 0 1143398.28 1322908.805 1182671.43 683667.1982 0 0 1018460.112 729040.3634 0 717091.6338 0 745208.8436 868203.4395 0 0 437265.3828 2787451.176 - - - - - 132.0897 96.1 4 132.0923_44.5 16684712.91 24276601.37 16290748.41 14069773.26 2091122.739 2488232.279 1163405.173 2085330.714 1498205.808 1646321.989 2326326.26 2739077.545 5154251.581 1901814.444 1945716.119 3790634.799 2636971.875 1501045.094 1399465.201 2831732.068 1993836.613 2280413.157 1596149.957 1433838.489 2025509.737 2043347.643 2087676.77 1238614.174 2856926.036 2832816.167 1012434.807 1222650.408 1928670.774 1468258.763 4047743.089 3052849.63 3940541.922 2012118.244 1177993.53 2060255.241 2939287.572 2917790.315 1717597.062 1512864.987 2204888.323 1635324.453 10133600.76 13675601.56 20496733.33 26207715.01 16657352.74 17739465.33 1465890.645 1784647.014 2230782.701 1608817.283 1947158.954 3375806.708 3187936.031 3262937.894 2169265.246 2280366.026 2629977.009 2396005.462 2549100.257 2272695.47 1712492.483 3242037.804 1481065.14 2362782.333 1465035.703 950957.9198 1295882.189 1203250.709 1895126.693 1237246.297 1519287.596 2206333.345 2636568.681 3079849.612 3613860.778 2186753.404 3688981.005 4221921.947 2043244.432 5974917.628 3862156.003 1624821.975 1528745.158 2567722.152 1841460.021 2271416.975 1918467.883 2066195.475 12728881.15 14714614.83 18476517.95 21969437.65 14847249.47 15783583.37 752880.125 1080953.619 854839.1898 3187594.762 2628396.05 1572171.353 2730352.333 572680.8888 2494473.646 0 6540804.744 1065241.324 3360139.071 2808535.94 3355558.308 2189793.106 2079837.179 1846780.205 1883659.055 2591918.248 594733.9237 786656.7601 1086516.371 3077617.739 7562022.304 2659039.87 1601020.887 844222.2982 3734975.755 6482730.592 1571408.666 2665559.111 3074971.283 3037263.908 1143580.251 1791550.949 1184026.347 1901059.927 3249814.086 1013512.086 1422911.276 1475835.314 14046833.03 13032437 21768679.22 19071812.4 13302766.69 14729598.1 1256675.608 1133202.587 1503905.796 1250811.914 1296344.013 1301670.672 1226190.49 2146796.062 1977116.443 2719123.417 1877523.418 1240094.871 4211966.971 1565935.671 2509028.956 0 0 1645435.194 1413932.499 1179371.913 1120807.513 2365585.47 3071962.017 1785081.767 1134527.138 1360265.932 1586456.796 5222808.345 1660299.023 1775671.241 2508521.578 1929832.57 2040769.845 3585459.861 1743439.159 2681412.582 2520953.123 1898851.297 1862172.651 14974583.56 13393647.73 16715502.33 20850798.49 C10754;C10916 Argyrolobine;2-Dimethylamino-56-dimethylpyrimidin-4-ol;2-(Dimethylamino)-56-dimethyl-1H-pyrimidin-4-one M+2H;M+H-2H2O Multiple NA;NA 132.0923 44.5 4;4 132.1019_44.3 5540371041 7161979033 4595126044 4506483548 829067448 772285001.6 489309024.3 747774264.2 577617756.1 626222896.6 844030475.6 874324115.6 1856189416 669307813 843407026.9 1267398112 951164869.9 558507471 506717651.1 944167645.7 727261433.3 825406846.7 526578706.4 499837732.4 727106862.3 753754668.8 675153979.3 456939825.4 973557216.7 643111118.4 422109436.2 497845751.2 655030636 555739767 715245797 571808126.5 1412191660 746819255.7 433282061.1 759657273.6 898114651.3 992197578.1 607849904.8 541142916.6 686366756 686232802.3 4059932993 4013159014 6075452377 7374966930 5219025867 5149805486 547926009.4 533606493.5 725920647.6 627669071 750003138.5 1054306784 1023469507 1148125324 852766552 857668543.7 866724974.8 781604236 747193435.4 697050193.3 588215300.5 1058178847 634212490.7 757653092.2 513009365.9 407366533.4 444304637.9 439356716.7 632251402.7 480284879.3 514069072.2 724890595.5 849712738.1 1016419952 1227129984 810919639.8 1221135958 1246205339 607206251.3 1909390399 1343988379 603283970.6 482214302.1 787967323.6 585182597.4 780843805.9 672121795.9 644911002.2 4261651125 4270622403 6156653345 6480691198 5069175791 4957340484 344158540 330839638.4 469114357.5 210271780.6 1104526079 502252956.6 917809354.6 341779762.2 842153816.1 326534225.1 1750690887 333242470.2 1171961189 937608504.4 1112792962 752992236.1 772492869 739807875.7 763434970.5 868176057.5 306298032 308243730.9 412868877.9 1103221854 2138440299 932415192.7 635214649.2 301589794.9 1273459302 2071550392 654473251.6 943824762.7 1218337871 1037293556 593651461.8 591973453.3 488561165.2 719542062.1 1142044934 466232826.5 556867120.6 551067886.7 4532812881 4527971287 6419994923 5606362132 4514543971 4467239608 440410475.2 454691198 590575943.8 561823306.8 425084095.4 652718981.8 560897730.7 692126466 686839123.8 532770001.2 752846663.5 617454763.8 1391784561 713887839.7 1091284318 551232932.5 486548985 589698772.1 593226904.9 452134775.6 434401709.5 902005332.6 1046266676 708637851.1 452566391.1 510061653.7 630552855.8 1699271735 685913910.9 653304493.2 804227435.2 762429806.7 782351870.1 1316768883 636652768.4 290429283.7 876817545.3 646816658.8 649104475.1 4372626230 4361421799 5756696873 5933509333 C16434;C16434;C16434;C16434;C16434;C16434;C16434;C16434;C16434;C16434;C16434 D-Isoleucine;(2R3R)-2-Amino-3-methylvaleric acid;(3R)-beta-Leucine;(3R)-3-Amino-4-methylpentanoic acid;(3R)-3-Amino-4-methylvaleric acid;L-Leucine;2-Amino-4-methylvaleric acid;(2S)-alpha-2-Amino-4-methylvaleric acid;(2S)-alpha-Leucine;L-Norleucine;L-Aminohexanoic acid;L-Aminohexanoate;L-2-Aminohexanoic acid;L-2-Aminohexanoate;(S)-2-Aminohexanoic acid;D-Leucine;D-2-Amino-4-methylvaleric acid;L-Isoleucine;2-Amino-3-methylvaleric acid;NN-Diethylglycine;6-Aminohexanoate;6-Aminohexanoic acid;Epsilcapramine;6-Aminocaproic acid;Isoleucine;Leucine;beta-Alaninebetaine;beta-Alanine betaine;Propiobetaine;Trimethylalanine M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=AGPKZVBTJJNPAG-UHFFFAOYNA-N;InChIKey=AGPKZVBTJJNPAG-UHFFFAOYNA-N;InChIKey=AGPKZVBTJJNPAG-UHFFFAOYNA-N;InChIKey=AGPKZVBTJJNPAG-UHFFFAOYNA-N;InChIKey=AGPKZVBTJJNPAG-UHFFFAOYNA-N;InChIKey=AGPKZVBTJJNPAG-UHFFFAOYNA-N;InChIKey=AGPKZVBTJJNPAG-UHFFFAOYNA-N;InChIKey=AGPKZVBTJJNPAG-UHFFFAOYNA-N;InChIKey=AGPKZVBTJJNPAG-UHFFFAOYNA-N;InChIKey=AGPKZVBTJJNPAG-UHFFFAOYNA-N;InChIKey=AGPKZVBTJJNPAG-UHFFFAOYNA-N 132.1019 44.3 1;1;1;1;1;1;1;1;1;1;1 132.1045_67 0 430745.1585 0 0 6706977.4 3830514.666 0 2383469.952 640433.1616 3603335.287 7354792.758 0 1981514.639 4426098.384 125882.8147 5086932.766 311986.7242 1611117.236 442627.4342 5317680.642 4681389.147 6688398.899 135174.984 2210824.483 5756627.823 11673562.22 259104.1442 2391346.294 2720636.014 4278019.154 1948991.577 371709.8119 597190.4267 2698326.801 369015.038 1617162.937 2420397.185 4050576.438 1903040.203 1076296.818 0 8272835.488 1728846.613 4561175.583 800398.1078 855800.9462 0 0 169860.412 0 0 0 4407958.876 2149160.336 1129223.657 0 3085819.315 646397.7812 899578.6492 0 0 1801064.665 2625775.843 1308344.051 0 4219076.395 0 1608260.369 7888664.877 1375698.707 6893907.599 4604444.557 0 839003.4322 983036.422 2778071.306 790560.7685 963641.913 1780702.138 1266055.047 8347759.565 7118942.336 3260955.217 1858396.243 1774355.471 5005491.353 0 3680764.442 4015937.625 0 752890.9897 2972519.142 1368914.956 1605753.274 0 0 775331.156 0 0 0 669991.8986 0 3931415.176 2262253.439 1686412.457 8792798.592 1576120.179 1283305.683 1557281.459 7459871.289 2034215.25 0 2277524.84 1843372.999 0 1853326.223 3993945.582 0 0 0 0 0 1398148.445 1132769.866 0 1194918.382 0 2075547.883 2350333.182 0 1402176.199 1586052.939 2024994.81 5742432.775 12521390.82 0 0 920439.7384 0 1248722.488 1383569.202 1794023.378 0 0 0 806193.8997 0 0 944969.0434 978883.8649 2734715.287 3972371.521 0 2115593.97 1708338.572 0 7990233.17 2002253.255 1609313.362 1678011.266 1167716.571 2290030.717 5254851.724 1566097.134 10868986.74 0 0 936140.6444 0 0 1400200.986 0 0 1522503.471 2082576.298 0 0 0 1990339.776 0 2549163.668 0 0 0 2632275.35 1653534.732 0 0 0 0 0 C19994 Virol B;(8S9Z)-9-Heptadecene-46-diyne-18-diol M+2H Unique NA 132.1045 67 4 132.1115_44.6 20187381.3 22171086.14 10967846.64 13281939.64 1818703.479 2190631.015 1397372.861 2343394.56 1589106.845 1528963.386 2496687.3 2501748.102 4740851.337 1751630.135 2346386.795 4380233.554 2366896.844 1610077.074 1388214.162 2197832.234 1833623.531 2626253.93 1517373.082 1338396.752 2040301.438 2337005.216 1352111.164 3933566.312 2687726.642 1587886.079 1074031.334 1652315.809 1643966.385 1548203.507 1704599.214 1894316.512 3568197.113 1725065.655 1212400.951 2234379.813 2059737.26 2555250.027 1749623.021 1208743.853 2172700.292 2005586.544 11541658.12 12659012.48 19940178.93 24374171.5 16743159.8 16233133.29 1757759.092 1493613.358 1878125.236 1777710.247 2038402.723 3389674.646 3173877.402 2882130.23 2273331.009 2147144.444 2971528.286 2288092.221 2392230.556 1939641.916 1756381.154 2879062.81 1282758.546 2141560.862 1867747.401 1081635.085 1198866.904 1259532.685 1723597.981 1164279.729 1219544.176 2196417.305 2240196.477 2686963.875 3643940.44 1647701.824 3537487.893 4061302.808 1948326.575 5320733.165 3889948.05 1975260.594 1271425.554 2307444.506 1759488.799 1826924.822 1877060.075 1612980.016 10871447.55 13843977.66 19121651.08 19362577.3 15157994.45 16080276.16 820264.213 1001904.457 1074806.484 820800.07 2565823.302 1160284.246 2631001.948 653153.2431 2324046.655 3261599.595 5211557.335 846605.4989 3355590.86 2596545.462 3401131.296 1700617.543 2136178.983 1605863.48 1558979.002 2280615.374 646655.34 406735.4349 1021851.121 3173397.623 6918242.476 2724227.637 2026838.216 723104.1197 3535251.629 5177385.22 1601897.582 2480483.557 3104272.531 3156285.397 3041798.643 1551942.463 1014031.406 1534264.276 3175432.212 1203906.805 1615460.276 1306605.631 14728591.89 15946244.75 19876289.1 19603827.81 12810464.95 13326157.11 1149541.127 1103158.187 1327629.647 1236626.816 874232.2753 1490879.447 1431261.882 2222271.103 1174641.355 2920061.087 1776589.731 1791557.182 4100070.292 1662059.052 2528407.388 0 0 1413152.286 1420811.196 1142921.389 1050270.061 2334251.797 2843308.92 1653310.968 972598.8692 1127287.152 1596135.553 4224837.479 1679228.728 1449297.598 3198425.705 1873021.262 2119817.965 2884560.547 1919278.083 590271.6079 2245689.25 1711105.409 1659371.381 13790642.1 13790392.85 16779925.52 18149825.41 - - - - - 132.1115 44.6 4 132.1212_43.9 593800.2069 1433516.797 0 0 0 0 1377725.423 492785.012 856348.4264 0 2548457.196 3202047.759 724365.2834 614812.6434 0 0 1142563.289 371960.1955 674738.272 527954.5137 619874.9437 894162.9281 439794.1124 453210.2456 0 1949332.395 2056627.617 532579.0495 0 0 606234.6118 1788432.547 1929477 907267.8544 3958417.411 2134283.356 1760466.449 497541.2921 392106.4392 0 609413.2021 758240.942 454617.6792 398195.982 139093.8612 1240638.226 0 0 1657542.778 1672218.125 0 1631474.827 453553.4425 927934.9166 926012.3567 1112084.853 520709.6896 2505593.888 2669052.731 675263.8744 0 775921.8466 959196.1109 0 716545.5721 576768.6348 1085292.491 500714.6546 2041857.661 491335.8396 622226.9788 1373239.147 599581.2041 527754.8517 727069.8485 609663.5924 648880.2474 646344.437 783813.9488 1197966.757 610068.0549 602622.8506 1309711.864 850710.4264 664100.2673 1737383.886 1468906.538 976119.7357 887523.4395 907539.3975 2871215.615 874471.6039 494215.8484 1749332.401 0 0 2411911.236 2270110.557 0 0 302849.3219 136396.2315 1361109.168 909001.6919 1293221.855 394739.2279 845757.0302 0 1118683.953 3767663.208 1951459.252 436905.3136 2150433.872 0 1320234.61 0 602210.2374 2852794.854 579170.3343 921210.3732 105657.3593 123655.3693 675952.3911 823275.8958 2063228.732 2240200.585 0 890899.4578 1508134.464 2852549.396 498697.8573 1271424.983 1109098.741 658007.5567 1609980.535 259398.0895 145852.3336 0 586689.57 639144.6995 285910.1435 215936.6474 0 0 3630362.444 1365273.921 0 0 341892.6858 327311.0995 1601717.004 1270654.602 590960.0949 1795871.103 342680.6604 1037061.716 0 0 1272582.959 1034248.028 1267232.44 768239.4188 0 0 0 1105647.45 809828.4032 435496.8666 274805.3204 686816.6457 704518.4391 910997.9513 504850.2928 855079.644 388916.6159 5085540.016 3288376.102 0 0 0 1166947.715 0 429910.8164 1113920.676 869237.8334 387333.0608 478501.822 0 2298084.475 0 1469673.455 - - - - - 132.1212 43.9 4 132.1296_44.1 27158365.23 35170195.69 22793295.76 21878140.67 3310785.253 3041481.176 1831397.176 3077339.772 1973218.053 2357610.17 3103148.007 3088348.604 7764418.438 2327322.462 3146336.838 4965248.342 3605185.394 1988748.983 1742702.823 3778591.143 2537934.887 3248023.783 1968848.021 1608840.026 2704393.79 2781731.865 2008693.951 1421618.689 3732320.456 1677982.015 1208379.913 1619762.457 2296294.242 1862107.211 2122977.197 1482184.891 5193959.756 2702376.16 1475057.178 2896113.722 3744047.22 3718423.537 2066890.7 1928415.027 2553944.822 2366892.831 18045664.95 17546600.44 27406950.88 36643636.63 25207478.26 24454659.77 2371941.836 2392702.22 3232721.041 2663255.671 3364892.495 4470906 3917824.36 4757453.427 3514502.485 3468087.234 3373458.159 3168280.069 3167553.322 2965729.845 2349217.361 4281641.468 1773847.38 2711231.642 1686240.269 1331902.79 1717982.284 1701956.396 2205523.47 1446724.212 1687229.122 2718514.86 2809391.058 3273544.421 4648980.408 2812780.986 4438077.693 4174248.784 2000007.112 6439587.488 4951449.051 2082118.089 1795902.124 2906043.793 1969041.201 2573750.846 2320458.925 2252065.094 16512876.9 16184302.36 31554149.55 31982676.08 24477646.46 23757421.76 1386448.904 1379810.934 1420607.839 484441.6634 3840815.568 1890775.597 3723477.705 904332.7104 2935527.873 3398791.084 6192270.844 1111716.415 4639346.906 3496447.114 4369547.644 2715334.624 2852565.341 2715693.942 2664700.387 3233236.987 963241.5605 973539.4646 1257438.142 4175776.796 8842402.524 3185018.961 2408298.48 711310.5165 4124322.222 7943475.021 2198547.401 3599981.261 4059686.689 3806239.969 1838972.457 2101693.339 1536409.865 2508744.376 4662914.031 1524334.189 2232697.822 2098460.375 21192934.05 20996568.68 30729922.27 27333831 21397212.71 21713485.24 1525959.085 1501429.575 1940422.878 1563925.041 1183459.937 2189068.981 1739158.29 2460495.458 1922660.213 1992910.538 2409139.074 1794704.035 5760208.685 2278751.073 3180925.445 8142925.309 0 1776637.642 1730437.424 1359435.097 1395758.763 3030636.281 3651511.227 2284674.363 1249860.644 1282097.793 1831098.531 5913216.992 2373043.503 2024655.48 4288551.766 2535689.461 2625114.245 4691043.729 2131281.894 488174.1172 3099733.321 2150993.378 2084827.17 19014767.4 19341813.26 26212299.23 27009667.96 - - - - - 132.1296 44.1 4 132.4889_148.6 0 1397073.764 0 634436.4709 0 1630548.008 566298.3891 572875.7355 974089.0802 954349.2698 0 621238.1327 1482029.657 636809.6042 1308032.991 0 0 1034036.856 0 1033385.37 0 881528.4732 963625.7054 1168053.045 844384.8339 1193653.248 780257.5421 1428493.376 0 0 0 1043369.711 1485724.817 1147247.544 861748.8498 1212431.158 1404921.189 0 760653.3514 729738.4285 1197272.827 0 1608285.925 749716.5848 0 914619.8062 1699491.186 1169810.353 1275418.35 1386897.557 1384222.601 1294391.144 929388.3451 976043.3439 1247428.866 1232326.47 1127149.518 1231532.555 1492845.124 792110.1728 1303178.273 908494.2416 1059444.578 1246791.229 1017691.319 1432454 1152147.271 1389283.256 1315522.631 767729.1762 1170226.187 826969.8722 1034574.089 950982.9483 931006.9457 1257449.068 880138.6177 1009579.853 913484.121 0 1432532.907 0 1340798.21 1018936.261 894717.2333 1328646.836 1125055.272 905251.7651 901973.6812 1527777.357 1274923.098 1059568.325 913395.7618 753309.0358 1099856.623 1278781.451 1216214.316 1206529.39 1051804.821 840148.2434 1005760.972 786183.4817 1336371.016 1279069.599 1139812.654 1078614.679 1505406.662 1180017.456 1293878.678 866574.3153 1074424.59 930021.0891 997036.5467 680447.6446 690164.4806 1036729.768 958456.7421 1108594.658 1047713.375 1412849.317 544700.678 793986.1837 1202854.077 1183246.684 1328012.404 1068267.452 967154.8099 1032473.785 1944336.804 1325706.099 823744.1187 1273216.574 2196454.972 597928.2205 1234546.115 1072389.05 990518.1875 1081556.367 1200491.462 1287827.97 588815.2173 860731.6737 1489823.623 1231681.503 1242414.312 1447344.976 1078584.602 1546539.12 394536.2966 796854.1481 1334383.801 1228264.426 1188321.716 1072357.009 1015101.431 1312590.58 1092446.803 1455954.768 1177643.327 1096761.761 1285357.543 984295.3056 1114572.073 1228558.533 1279695.942 985138.8439 1048244.896 693019.2858 671226.0644 760723.7113 793409.7701 0 1221684.241 689779.294 1471115.817 1128895.034 1076538.225 1360320.925 1301280.795 1118231.738 1036186.324 1401172.996 1186121.054 1135315.064 1506033.353 971158.8326 1185041.057 912723.685 839307.3484 1141166.587 736879.9205 - - - - - 132.4889 148.6 4 132.5312_220.5 5811893.134 2694847.183 3507346.222 2432755.739 2295863.904 0 1855386.364 0 0 959794.9961 0 0 3935498.42 4099057.841 0 1090044.716 3830072.698 1824180.447 4934553.76 0 2274182.816 0 0 1739425.247 0 708890.6477 0 0 2891270.86 0 1984855.04 3439734.082 2239307.854 0 3702501.402 1808592.674 1127156.734 4366298.368 0 0 2788115.134 920719.7176 3053760.181 0 0 0 2223594.818 4825483.774 2336429.496 1531650.785 1600749.008 1866979.177 5186142.456 3713613.21 0 0 2025770.864 4501986.619 0 4302156.427 2852452.922 4460851.212 3202987.245 339295.9999 4519218.71 2996219.071 4185252.053 6255346.288 4164936.503 1672277.601 3368046.425 0 4141607.894 4009506.847 3816733.411 3948925.613 2859094.132 3574482.866 3585153.886 2278301.948 2413321.546 5204969.198 2779502.09 4373125.479 3731760.202 5158348.379 4151989.326 3908030.626 3270567.605 2984044.395 3905173.377 4847762.054 2123383.463 2180079.044 500526.0387 863741.4179 1530442.625 564039.1682 1629881.814 1787091.067 4283700.211 4449937.886 3182014.593 1767471.356 4577988.615 3873417.847 3646569.828 4111802.503 2275876.046 3448430.356 3425864.007 5251310.101 5282961.654 3507285.692 3635696.766 2681636.854 4471873.013 1985045.662 4036560.322 2996581.268 4563992.127 4420846.049 5089638.386 1510002.14 3590799.456 2686823.966 2205670.104 2492729.828 632624.4673 3674324.774 3722611.766 2503146.475 3538514.671 4309379.917 4427648.852 2774739.446 4421048.093 5678425.325 3955651.999 2009908.444 282904.743 1165158.704 0 376442.4559 489335.4403 1358677.789 1826065.55 1644035.267 3195705.559 2213981.278 4383267.518 3794708.375 5306305.751 3150213.911 1123520.583 3557862.402 3225146.06 4989106.761 5174449.138 3158450.556 1353798.094 1904807.278 1248204.841 1232228.647 1383418.016 2163424.301 4604046.421 5730316.463 5977576.593 4571210.716 2486036.782 2825620.231 2492997.677 4817825.399 1275733.465 3185572.959 1432188.943 4758234.676 2498685.152 754256.2402 1327712.796 2095055.953 4048766.679 2305510.602 2188876.384 2533082.243 0 1710621.643 1591287.962 2101902.865 840370.7155 - - - - - 132.5312 220.5 4 132.5313_18.3 245822.5707 271172.9046 364681.1538 210773.7927 264184.4224 287549.6327 237646.4798 173560.366 173501.4067 216179.5184 226369.1296 168137.5541 127747.7853 228982.8315 113427.4132 137042.8997 134494.1733 160856.2007 139669.8374 130514.3001 157520.5481 151970.4323 199821.3203 153817.904 192712.7537 255800.1691 180621.5245 153156.3565 151319.4735 133208.8605 138919.49 120917.8917 170156.3687 125480.8603 114243.6987 149420.984 128187.6939 176904.4413 142915.4868 190661.6919 171071.0802 120694.3276 153347.1922 128465.6449 150492.5993 177810.2487 107163.0476 170208.3492 161443.3872 390918.0226 276836.1113 196870.6413 342398.8735 328011.3142 173317.8208 157323.0677 153396.3352 169847.3497 132354.5749 163781.7797 154718.2306 127490.7936 133035.1797 171374.8331 123764.239 124810.2135 152334.4908 140976.29 156610.3623 184118.0483 119308.3878 151830.9803 234892.8955 228945.9896 134499.1833 94790.38537 96252.22487 116016.0929 130798.9584 134018.035 85753.88727 157164.3681 126981.5122 127800.2578 114341.091 213344.7392 161330.9533 174875.2408 129938.3739 154702.3606 110244.4779 124061.8007 240690.8402 233333.3115 219454.3122 219478.8385 268822.1434 201188.9306 184120.8811 376014.9825 269478.7467 305896.84 234362.1962 215756.9607 199473.801 187309.3307 153451.1585 125999.8363 91638.66514 140107.5916 129990.3534 166145.9359 126981.6092 278046.0257 158079.894 148907.871 154938.5731 142740.6282 130983.1377 191040.4201 231124.8561 263631.7142 136499.3889 115757.0686 172750.9905 124113.8105 122641.3713 149942.9389 123344.3366 127486.8105 179206.2906 162228.0938 125267.3606 78292.89602 196503.1562 177999.8859 130572.1937 119471.8613 183160.6904 123086.6707 212770.2393 194098.9357 162337.3265 157327.1574 202695.2847 204971.8574 151176.4626 171556.4965 195821.1096 231621.4629 194450.9805 237903.7681 164545.8328 185117.7187 168873.5392 158544.5144 197275.7046 173900.7416 172092.1542 117421.9651 178705.9559 126507.7717 165683.3625 173313.3009 147742.2263 182993.7639 127603.2808 215604.7894 195009.1341 169539.079 130421.2136 156760.5452 181568.8806 393646.0222 114737.7344 160725.3457 151852.1892 166792.0296 99717.2483 119156.6979 117330.2836 167415.9731 119612.1343 124480.5918 151211.692 204353.0072 257249.4139 158784.7539 142653.9029 180142.7239 185968.3193 - - - - - 132.5313 18.3 4 132.541_113.2 0 0 0 0 1614193.249 1811238.902 594457.4299 1281666.458 1124861.485 3395429.224 3007567.606 2593290.152 2132911.902 1849402.404 1904763.122 2404430.847 751089.1758 800578.0646 1370458.692 1079840.427 3230660.756 2936275.273 718117.5431 1430928.364 2679632.554 2863584.181 183841.4706 3099988.353 2290717.397 657400.0518 838429.0182 1417095.814 1161156.789 1029317.726 2684784.353 3883456.548 3881804.422 1996382.156 632462.1915 928902.3523 863615.3139 2369093.838 4100912.742 2680287.24 2819217.501 3107053.967 376084.2443 566031.6104 602946.4618 0 0 0 957640.4541 693846.5692 1332380.604 1049477.429 1186098.003 1832204.963 1832581.649 2727730.375 0 1455112.655 1715805.556 789460.0633 1213548.362 1579443.491 737605.7874 1969817.534 1822770.198 1401416.424 1304982.516 1920438.705 596958.1376 714709.1827 2067916.702 3676298.642 1097918.236 962914.6274 1200150.155 1900447.071 1451325.909 1168198.881 3910782.6 3819641.614 993117.692 4615234.994 2188709.075 1273669.278 2059676.765 4533303.215 1382565.644 2687922.668 3080553.986 2943591.951 822537.4188 536146.3463 0 239692.8936 373606.672 342860.1902 393831.4195 334229.2346 3068029.276 806705.6104 1767414.852 1036949.196 1525662.46 1824768.797 2186641.267 2296871.818 1290051.126 1776094.463 3093781.364 2973000.21 874482.3561 1344997.888 1296159.421 2216025.052 2263548.181 2135041.076 328513.7566 408396.1571 2332852.406 1374035.566 2377727.666 3566080.956 1753636.722 1947824.789 4712313.249 3562700.65 3376257.347 2044553.253 3297299.414 1431475.146 4654808.47 1970059.361 2333160.886 1959568.766 3609810.201 1837105.406 2179278.616 1893085.626 440190.3684 372412.3252 531550.1103 472545.4718 516169.733 485873.0785 324975.9255 349603.4255 2161861.309 580962.5615 771779.8138 625806.1243 2330976.259 2455561.161 1297711.24 2035897.393 1750590.669 2912466.468 2607140.965 4128775.322 2988461.392 2151560.638 1867959.952 2233960.378 1516701.465 407950.0675 358811.0171 2576298.615 2720018.039 2603561.72 666542.7584 3577175.1 3770310.785 3778344.244 2830018.039 1846563.284 3111601.566 3174057.81 4170671.735 2435582.064 1621719.567 2551118.946 2201948.399 1760840.683 1650226.88 564311.3905 502346.3849 284461.6221 531765.5362 - - - - - 132.541 113.2 4 132.8896_226.7 0 0 0 0 0 0 0 0 0 0 459646.4549 0 0 0 1160617.002 0 0 0 0 0 0 0 0 0 0 0 0 290389.3601 0 0 0 501922.0885 0 794963.3631 504386.5949 0 0 0 0 0 491624.4355 0 0 0 0 0 0 0 0 607582.6682 0 0 409884.9271 624014.0485 642685.0103 548868.6764 858670.8117 666350.6564 462592.3457 717462.9867 799694.4988 1079408.86 541503.9798 0 797628.0348 696021.4163 629425.3822 313367.6693 235840.6099 633911.477 425859.3431 407947.0698 448622.553 530088.0797 817772.7751 535624.1892 1068847.784 478596.4963 876903.781 400899.4207 788016.095 899642.9113 473552.5584 399106.588 1267881.394 711178.7691 885358.2601 269496.1719 620880.7871 555503.6895 815259.015 580805.4687 639406.7243 347300.1462 468679.0016 610123.4265 777655.8647 697565.9298 710531.8873 489730.0511 696588.6129 709488.3325 443413.9502 878819.4461 922795.6227 792418.9512 687849.5358 997274.9492 719401.1774 702320.2445 604461.4233 579775.2738 435562.7072 470139.0738 926895.3758 997877.6726 552570.44 744418.3105 453948.4435 931186.0255 630059.0634 771888.9185 443884.815 1038938.561 0 543316.271 901887.9109 1137894.421 387273.253 599347.9431 587091.0599 410435.9319 708076.3554 609783.4911 297829.7252 294216.0593 438331.5319 333598.3732 705021.5971 538015.3911 475534.5791 396128.9664 483726.2683 880597.5828 670396.4778 721394.1263 361950.0863 561485.8393 879192.1336 768284.3721 330191.3155 614463.6015 1217673.15 312130.738 271280.1642 354336.3336 459279.4363 432797.0483 724516.3152 706857.2889 474265.4984 512053.6889 1203628.768 1066262.712 0 545193.1124 635377.4139 757040.5964 802221.7719 799457.22 400444.6652 638205.3596 204948.0048 414390.966 381727.5942 610451.165 622738.9739 589144.0033 699172.1114 547897.0045 477091.3937 646864.5125 499317.5096 539596.3429 414085.1036 484208.9317 472799.0675 654904.7639 596735.5426 877062.7161 588044.2656 - - - - - 132.8896 226.7 4 132.93_141.8 0 0 0 0 279516.5965 649755.7597 228241.1884 467042.3403 540751.8223 722628.1976 713725.7711 409402.1355 370787.02 403770.7716 239570.1596 308750.9746 260586.6259 334289.3137 350004.2739 356653.4074 352812.6521 396320.6031 247860.0899 419545.1809 610705.1367 245750.8338 226225.3524 275724.7594 495186.5907 185653.1706 302589.6639 359253.5437 302411.9959 461911.7081 583237.5875 274382.5673 491813.6154 436129.4577 509774.0552 311942.5451 741934.5663 396694.2835 364399.8025 289590.8508 307855.1608 305762.3805 0 0 0 112005.3655 0 0 477544.5175 414843.3669 251485.3537 294902.4915 293353.828 264645.4916 0 244714.5127 390547.671 932933.8023 916796.1459 1332178.781 359487.4009 471849.3728 394645.4914 595436.8513 509136.3688 688484.5817 372257.516 720969.6517 284264.5997 381684.42 373434.5887 377883.3561 258893.9448 359506.9389 335456.3897 319510.0583 237834.9224 307671.8693 209168.9799 352778.4917 442382.0033 500319.5667 566494.7961 408069.9454 312911.0043 352229.5843 362150.0995 427779.3707 300704.1737 351046.2447 0 0 338867.0622 331544.8536 0 106016.6988 280201.7444 267520.7561 490235.7503 290174.5325 400202.6781 439152.0591 489525.5549 741279.0134 486369.2289 273788.7723 365693.8968 334675.1052 384316.7505 410543.6011 271406.7229 556940.2058 354770.9406 306171.8286 432131.4214 288497.3752 230554.7958 229977.6239 359208.0048 493875.9992 419697.0349 802730.1439 370256.4716 411088.5114 441672.8773 343849.3101 395238.3809 376323.8477 545515.2073 321346.2348 337242.7689 361704.9583 427337.7126 426757.0052 390774.8004 700440.7865 335951.4241 245453.4324 0 258110.335 0 0 0 0 223732.6636 541763.5215 517893.8751 444924.9936 344052.4658 524858.9701 488621.5821 311742.5763 332030.8542 349990.4359 258913.7411 371319.4074 443071.2021 462468.554 323252.9297 335449.9104 569184.583 402620.0929 416444.5495 342292.3751 586813.6517 367627.1851 340389.429 260888.8829 247970.969 334635.0204 345240.8791 401155.4414 346007.6386 320383.5338 407446.1977 405412.6849 353074.6269 353268.9409 362196.6331 285431.332 403363.2992 308934.6236 308044.4657 213324.7031 0 628971.0889 322301.3286 - - - - - 132.93 141.8 4 132.9552_276.7 581624.8604 984919.9065 621067.468 0 895501.4325 1196341.941 1175408.567 1400780.854 898859.6556 1528920.7 1397208.354 1262289.391 2183076.488 1729207.212 1088807.292 722653.8445 740444.8331 1090781.555 1095764.8 1594006.88 1474355.947 1760305.751 1723317.71 1770088.39 1526243.276 1215439.137 1219076.908 550432.9652 690303.9682 1129194.644 403408.9003 1125854.364 1287471.903 1610592.039 1039531.338 1508313.943 1178309.371 1451498.759 1197353.517 1554377.82 1018029.245 782747.1573 680520.5497 588531.1394 616309.162 912935.6393 245390.3867 0 0 343325.4032 394322.1902 218753.2999 1176562.912 1677211.037 1734345.131 970324.0178 741772.4582 1764847.62 1753798.747 1759619.412 996983.9635 1599482.608 1958036.239 919208.6379 1656169.66 1571592.873 1133929.537 1842192.772 1525858.876 1361276.949 390483.1891 1181467.899 1440731.806 1169100.165 1615469.871 651020.408 1049343.641 965577.9415 809557.305 868054.7955 729494.4699 676562.2406 1357704.317 1337227.058 1285053.958 1671961.573 843345.6434 1463176.391 430763.9385 1257064.018 1298467.604 1629770.517 1237669.446 1018888.049 295355.0116 96074.97109 233355.236 145659.7749 95202.47052 196093.7275 775828.9085 1263297.24 1916219.433 1735770.108 1450659.503 1290464.992 979812.8806 1164563.332 1674403.51 1470123.748 1111892.794 516239.6524 978874.8159 896687.1726 722460.2104 654326.7727 932715.2451 1824938.949 1665756.948 1587428.543 743498.4077 937884.1814 1594288.391 1361353.346 1235122.965 1154685.71 1318392.776 1072975.482 1260889.807 980656.7397 1099601.352 1022735.929 1581963.418 887380.7721 1620971.742 1189862.339 1560105.711 1802016.239 844724.7733 1799947.307 1521484.588 1236227.087 0 0 67366.49735 0 271879.0579 302157.8168 1054476.536 966285.1829 1367267.417 1595710.96 1522698.433 1212269.91 1314449.853 1291172.433 1371184.287 802848.5543 1097576.592 1436064.409 979373.7503 749410.715 1699488.483 1299839.378 1998000.159 1760308.44 1351588.668 409069.3191 1672629.086 1115114.959 743208.7699 855181.0884 1335509.417 1218717.791 1550310.935 1683949.407 998381.2951 1646439.876 1387893.875 1557291.745 1475708.072 1750004.871 1324444.29 784275.3227 449994.5892 939317.5092 1411475.194 137862.6245 145109.9 362118.0027 525828.3412 - - - - - 132.9552 276.7 4 132.984_243.3 0 0 0 250567.4657 0 950502.1747 1390727.448 1788242.119 1317200.376 907552.5363 993670.4023 1560570.625 1779181.616 0 2001333.608 0 1330108.1 1660483.96 2342519.903 1775822.935 1595713.362 807509.4592 1055947.67 0 0 1104592.071 891904.1694 1093896.773 1144737.535 812348.8517 1326687.591 862407.7549 897154.6948 1231832.967 1289746.968 670016.5292 1418086.653 1119640.656 2267927.39 994319.8414 1575807.372 1273926.748 1743541.819 0 880886.099 1023699.659 0 492092.1195 1081912.82 1108075.759 506083.847 847937.6396 1195245.611 1836817.313 1314199.99 1329610.108 1177249.572 1148139.866 1393867.197 1628897.272 1688898.74 1561223.756 1201808.869 604414.2776 770060.3069 1793576.115 1593254.424 1399332.524 2206180.755 850383.4052 2006980.016 1438261.055 1937161.605 1898704.36 1875739.184 1219761.471 2123992.493 2459499.921 2073026.689 1241555.455 1458955.226 946688.2462 552283.5064 610855.0445 1497141.572 1099348.784 1233462.218 2763197.628 1168568.639 509883.0944 1632488.603 1348873.625 206982.8813 482607.857 588713.4243 969933.1539 1262611.307 2110286.051 1291509.576 1441196.54 1769654.008 2114101.367 909923.9132 2404926.706 1976410.455 1251334.524 1100628.974 2003963.695 1717250.34 739227.5528 1035561.005 1012875.956 562234.0758 411970.5469 1557859.421 1733604.73 1347056.212 1404808.106 1345202.036 889606.6183 2140517.317 2873829.703 1500045.659 1377796.398 1104755.866 0 1073029.893 491540.2207 851062.1226 686172.4073 314967.5204 1248203.482 1411098.887 1526818.467 514257.3223 612937.12 1798126.136 829811.2175 967348.5779 602366.6405 782797.5173 491437.7285 1269704.468 1519109.196 1950000.283 1206162.696 697782.3219 706889.4872 1772968.989 2737199.488 897649.5421 2815971.941 4148742.648 0 1138678.047 639524.776 795829.0812 766877.4753 945279.0826 1302443.551 980783.4191 663001.3575 866792.201 928126.3128 866650.352 615363.456 1773611.346 2524902.319 2378813.735 796361.5915 795229.9711 527591.8096 1545187.218 918682.6886 822202.0342 1136408.175 604787.9232 1155371.25 824251.9249 1450785.285 865215.4286 1059977.239 1019630.432 875838.5327 854989.3286 634401.491 1003219.486 1212720.904 1960365.897 1032677.655 1815154.066 - - - - - 132.984 243.3 4 132.9873_36.4 502102.7158 0 768638.4236 253157.1549 308329.3839 136258.767 238934.0505 1951798.362 324031.6403 1045938.594 758348.5626 161474.0874 179463.8404 302280.4965 484381.9498 2114700.174 2318530.355 2499533.722 2765204.077 1423582.55 869628.1103 312366.68 179872.3022 268573.5434 517666.3276 677993.6681 212772.2943 410952.6411 242197.8705 170504.8012 131279.1861 117395.3596 1789748.342 136318.2652 937117.2887 992026.7572 132144.5384 199074.5725 288030.5488 124398.9849 93073.61855 106862.248 596043.9461 158133.6116 1055658.933 133596.2935 470332.3586 132002.1579 263909.9945 447248.6971 511366.2105 1360616.478 1040820.613 1387413.156 457420.2415 756682.3999 593943.1707 487519.5356 424448.287 446536.7743 673167.5772 452619.482 942759.7877 1616838.667 175978.0783 205299.3729 615593.7859 224085.5491 220176.977 231797.3361 214636.8896 318006.3818 416789.4831 422260.7533 222558.7822 172179.1265 1408010.199 350504.5331 350813.9059 239238.7265 360815.5389 194189.6616 1807516.453 208643.0961 364141.2965 201935.5527 430028.2639 339756.8732 407398.0697 1820014.384 466217.8783 3159979.854 245057.7366 314324.9673 221085.6074 709561.5117 550222.9473 651159.4176 300857.459 293065.6949 661991.7886 697657.675 598631.3461 407842.4348 538802.4801 377700.3735 288732.7465 271848.8665 249571.9978 262156.6397 235802.8209 2251670.864 300207.9506 2029932.512 318605.4587 1823826.084 665028.3905 296886.6465 272203.6597 271530.1201 389971.6092 571614.6683 324414.6536 260083.6199 5185177.748 402058.94 312996.8572 526662.0807 321231.1948 1275426.409 345146.5201 451314.7709 276735.8663 301796.6761 262274.1252 302317.3508 541670.1964 281415.9312 252724.7501 243648.3213 594195.9315 265911.8394 411972.4536 303830.6453 530182.9767 374633.0796 307334.8829 153773.525 614387.387 544897.3858 1144902.363 211402.8046 671261.3665 187394.2398 151603.531 126709.4008 147145.2287 131530.1157 2388270.667 499927.1514 166964.985 181889.9305 150360.0345 147987.4719 149438.915 336896.4572 1044334.212 275946.6058 383901.3411 524100.0417 4612168.51 206707.2758 532451.3664 894181.5639 1217561.159 396377.8355 1583664.209 596904.3404 2144379.837 902704.9823 389189.3383 471956.5475 201183.5462 473028.5478 402315.3668 546992.0888 523593.3214 463940.7457 336921.2554 452989.4915 431344.2274 C00022;C00222;C12069;C20363 Pyruvate;Pyruvic acid;2-Oxopropanoate;2-Oxopropanoic acid;Pyroracemic acid;3-Oxopropanoate;Malonate semialdehyde;3-Hydroxypropenoate;Ethylene carbonate;13-Dioxolan-2-one M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=LCTONWCANYUPML-UHFFFAOYSA-N;InChIKey=OAKURXIZZOAYBC-UHFFFAOYSA-N;NA;NA 132.9873 36.4 4;4;4;4 133.0319_58.8 24258689.7 20553692.19 19216581.11 19425347.05 3831353.118 3796449.389 1971459.184 1402939.358 3245742.733 581776.4436 2741300.463 14502096.19 22097549.98 2424964.302 3089581.406 4921538.399 4730926.069 1505951.919 1758626.167 5295248.517 2550353.867 1016521.476 6628207.033 2857272.388 3418244.195 3577252.447 7114870.899 5120039.194 4790853.631 2446318.422 3193037.937 1839437.096 2638645.345 2972080.82 3690329.548 2663569.259 10960908.2 5520952.053 2817026.33 5863028.478 3235711.156 3696755.279 1617567.831 1211474.625 3228404.952 3263382.59 17522214.38 17132643.63 17924919.86 22724031.94 23516757.67 25963734.83 3941756.229 3800390.879 4639319.741 4654445.247 3255026.246 2343232.402 2498309.795 13637529.76 6100588.199 4207464.289 4456049.423 3820515.3 3476068.028 3909293.612 2293378.61 5414827.212 5946807.891 3768604.66 3195233.637 1845575.573 3493645.326 3319981.608 3407083.985 2575320.248 3334996.513 3450686.347 1736403.353 4707487.896 5066818.424 2841881.751 3422374.154 6045233.247 5273175.866 10190451.73 4271211.707 1401513.16 2401688.307 3016104.251 2147159.61 2043159.636 3871430.944 3657213.818 22120817.64 21080023.06 17315396.9 14478689.99 18953505.69 18525055.8 3959044.599 2981209.714 5096395.83 1770660.139 23547278.96 2265646.965 7369130.813 1301180.815 2664768.704 5325132.652 5658319.194 1691369.28 2299555.394 2849493.526 3154962.377 1536051.05 2640502.232 2395398.356 3236264.631 4203750.89 3795183.641 2711791.427 2414211.602 6260196.233 16476006.36 3517150.215 3413433.312 1642950.649 4721347.47 28665432.92 1943682.665 4326077.216 13310543.97 2788941.827 6463541.206 2134294.169 3009683.019 2733132.326 2097686.113 2593761.104 3209144.324 3255498.258 16086133.01 15519889.84 14660535.5 19163218.84 19219424.52 20843115.51 2986307.314 3270828.472 1632916.912 5127044.296 1786852.972 3375064.938 3936858.141 2014741.033 3834721.611 8410216.779 4578521.123 3801632.143 2662773.96 4968874.534 3212066.56 2107250.861 4395589.027 5295680.323 2535233.563 2989741.473 2827509.633 2409183.338 3580434.998 4291644.654 3298322.785 2855417.333 5685093.094 3849907.162 2278042.933 5791014.048 3401218.015 2159226.142 6372963.752 4583354.277 3960861.362 2658053.022 3630151.919 3698052.061 3681181.61 19355828.8 18663541.67 17079163.64 29410470.42 C11074 THTC;2-n-Tetrahydrothiophenecarboxylic acid M+H Unique NA 133.0319 58.8 2 133.0415_114.8 0 1172098.33 919499.7657 862477.2345 5795407.565 5840396.066 1592631.407 3140712.584 3967274.129 6174996.188 5395492.637 4580594.467 4661924.212 2599311.732 0 0 0 0 1816141.715 1620883.419 3445494.268 6381695.057 2054495.491 2055747.361 5995918.854 5304403.668 2553075.562 1711100.939 0 0 0 1018346.375 2640572.673 2131847.506 3152347.342 3791112.978 3449178.789 3607146.039 2080480.419 2467605.017 1603601.62 951955.8292 0 0 0 2757662.695 819242.3043 812736.3063 996195.6392 673306.1269 714004.1439 811754.7868 1908062.989 1643890.361 2109738.116 0 0 3938942.596 1304445.73 2451031.708 1287307.871 2202612.978 4503131.265 1996174.816 2976749.226 2176348.727 2677021.908 3436594.345 3600894.454 3334486.012 2578079.387 4077661.487 1172161.068 1120359.742 3257707.161 4931655.304 1027114.133 0 0 0 0 0 0 1872624.026 2056163.588 4970011.324 4123354.889 3219760.961 3085187.99 6908077.213 3102547.76 4100032.75 5620485.229 2437909.723 0 0 168052.1524 20008.89166 195717.2704 153125.5837 680919.858 674459.9911 5752970.479 2032257.625 4826872.246 2949393.996 3688588.797 3295960.424 3066328.855 0 0 0 0 0 0 0 0 2522045.837 3383218.003 3492410.856 569047.9942 469158.3333 3722827.935 3234592.714 6700387.297 6991691.029 3122394.681 1714186.114 0 0 0 1496043.602 3019165.476 2134704.598 4351972.255 2735006.729 2756349.081 3405951.08 4102900.031 4092738.392 2831441.294 1109158.426 0 0 0 0 787545.1608 585784.2406 763621.6349 860208.9923 4202006.569 1322641.793 1710711.85 1555975.025 3858650.367 3308161.575 0 0 0 2088708.417 3657281.05 5653250.468 5371998.783 4475930.775 3767473.323 4797193.021 3128679.372 872116.1 704367.6534 2087585.316 0 0 0 1851427.864 3940640.181 5204990.85 4393594.995 3087589.324 3903660.132 4078502.347 4928166.79 3805348.467 2031933.058 0 0 0 1619904.327 634324.6958 666585.6262 801222.2141 622162.5305 C16630 56-Dihydro-5-fluorouracil;5-Fluorodihydrouracil M+H Unique InChIKey=RAIRJKWTBBDDAR-UHFFFAOYNA-N 133.0415 114.8 3 133.0439_119.2 0 0 0 434933.0313 2843382.631 2367071.717 1081900.566 790375.7254 1739385.232 1740714.232 1177147.913 348839.1908 889206.7094 0 0 0 0 0 1774417.147 872029.1621 1931442.705 1458859.738 792750.9161 548635.2417 1622890.946 2442725.763 1473533.453 0 0 0 0 0 1681268.879 1377028.882 1347251.805 2309013.493 803623.5172 1945526.666 1194498.33 1213994.709 684512.1751 0 0 0 0 2097883.602 227400.1719 662769.7529 602449.8154 241731.5072 0 0 459337.9688 630885.5351 0 0 0 0 0 1089311.288 0 1058049.705 2308628.974 0 929323.2751 756322.4691 1236621.037 1709230.03 1771720.692 1519254.355 1013030.424 1787650.258 306608.0283 370286.7441 1415865.763 2026333.165 0 0 0 0 0 0 0 0 1616452.932 2648087.35 1585342.496 1346119.466 0 1203036.166 1081544.243 1862572.417 1662270.749 0 0 0 894141.6013 0 0 339647.7201 452858.9579 425640.2325 2169926.106 1204102.483 1475745.045 1434269.649 1677740.605 1901105.456 1767356.071 0 0 0 0 0 0 0 0 1741458.845 1716295.07 1676911.354 378437.3289 467175.8341 1225955.125 1229925.682 757454.3796 2612916.987 1557224.011 0 0 0 0 0 1882082.3 0 2617102.998 1085760.305 0 1547547.908 1535078.86 1398344.173 1266811.991 0 356550.608 258099.8385 276489.1294 336642.7837 280175.644 373679.7092 295307.8649 0 1777317.327 575299.2036 900863.0069 720961.3332 1816384.62 0 0 0 0 0 1772415.697 2442991.988 2576053.644 2220593.458 1722566.563 1972753.534 1455945.398 462434.6068 458411.1464 0 0 0 0 0 2074300.49 1526150.097 1336207.235 1849924.315 0 1763022.809 2044621.383 2002978.685 0 0 0 0 592486.9793 382128.2709 618749.1173 431416.5847 0 C07729;C08398 Dibenzofuran;Diphenylene oxide;Capillin M+H-2H2O;M+H-2H2O Multiple NA;InChIKey=RAZOKRUZEQERLH-UHFFFAOYSA-N 133.0439 119.2 4;4 133.0591_197.9 25794170.54 15013670.95 20582641.24 10063022.06 22427540.84 9887517.174 56456691.74 31272838.53 7612291.498 28626556.33 47664604.68 23296186.43 43473422.6 48514799.2 63283075.25 42712994.4 13380250.47 0 40020241.39 39798842.52 50393593.38 50541695.65 40498776.68 62937075.33 7500441.8 74906281.96 59564428.63 27456009.89 35141271.75 0 0 31159875.2 0 0 0 31079036.19 38203686.86 68289106.05 72668303.75 26883505.8 0 8764255.193 58598890.45 48698256.39 0 0 30506213.44 33345381.12 0 4080754.422 54809888.98 59886381.83 1370104.272 81781970.13 98987642.67 0 0 0 3225229.096 65575895.5 0 0 0 0 0 18537785.02 0 5619450.311 31954910.98 28561791.55 45426927.88 40801850.27 0 33909714.4 41724363.71 43748337.05 0 40279959.86 10778585.72 50864394.59 0 55310761.33 39230814.04 33487598.74 22518712.94 56556412.72 46313923.71 0 34457860.67 54049856.88 0 0 55341110.37 24102182.04 2782029.102 70177847.23 0 22645354.61 7871427.249 48034254.08 2144914.258 30413057.67 22001932.97 29133654.02 40389001.94 56053490.39 17442789.87 4418979.634 51234378.19 31065936.6 11548350.3 40077632.28 24274123.81 3877299.897 16306963.89 36106597.56 35798135.67 9241999.991 39688899.59 20399450.24 16347195.19 4625642.396 72432480.07 63590022.48 51488838.48 20150331.84 32243189.69 39118991.1 13610059.94 26985430.1 6113015.586 43563441.67 29752265.06 65511848.84 23716970.35 46380184.8 32718823.88 5618535.296 40208949.3 30403339.39 21445282.78 75041285.81 68715182.06 51388680.69 28364404.17 32620545.85 61243301.93 3089725.341 23066189.19 12453478.79 19215019.87 47400860.87 50429957.6 51556155.96 31624238.63 59554752.25 25443048.84 80250853.75 46594388.14 4307702.078 33170528.92 25480343.26 14484820.79 27666415.45 15417244.63 34675400.53 35778092 38603037.98 23546240.62 4390889.722 5359844.524 14801920.32 24659813.03 13423145.16 44548351.74 26585415.04 25229131.04 36440744.06 37017000.37 25137220.48 50818873.33 69664707.76 30047922.13 35730427.48 5356088.401 8157695.262 26210754.92 73734519.39 28019312.28 22459773.1 34927653.02 C07328;C11344;C16834;C17226;C17227 3-Methylbutanol;Isoamyl alcohol;Isopentyl alcohol;Methyl tert-butyl ether;tert-Butyl methyl ether;1-Pentanol;2-(6-Methylthio)hexylmalic acid;2-(6-Methylthio)hexylmalate;3-(6-Methylthio)hexylmalic acid;3-(6-Methylthio)hexylmalate M+2Na-H;M+2Na-H;M+2Na-H;M+2H;M+2H Multiple InChIKey=PHTQWCKDNZKARW-UHFFFAOYSA-N;NA;InChIKey=AMQJEAYHLZJPGS-UHFFFAOYSA-N;NA;NA 133.0591 197.9 4;4;4;4;4 133.0648_12.8 513817.8844 678105.6347 179037.8328 136812.4738 291595.5203 189267.4974 324113.9963 239294.3453 362680.391 178498.8567 149008.5154 201215.5594 223942.1306 334790.5302 250881.0656 368208.8178 183137.3405 177602.0815 226113.9765 194077.2895 200042.4641 272895.3281 87014.37444 198159.5904 213428.0486 233535.3986 253947.6623 195340.4672 128614.4706 196333.9038 114959.9041 59759.13901 254022.0562 109774.347 251257.8427 197169.9494 194252.3934 196682.5935 249156.5952 158405.677 162174.2078 260289.614 258855.634 140606.0556 179310.8634 163556.0615 174734.8807 184536.907 98849.07434 153584.52 238583.218 167951.1019 368880.2637 214233.4456 200078.8567 121126.4643 225741.5746 240043.7479 191452.6018 277404.0674 307133.5384 310701.087 310055.4991 540219.5817 460272.984 236793.5884 403004.2363 208534.256 233822.3829 156138.0451 98938.06005 215901.4645 197624.1215 159511.3168 126425.99 175203.0053 175048.0642 142952.1383 217571.285 204804.5598 163421.177 211677.5182 200978.1756 193995.0169 204318.7174 146223.6173 168750.73 176062.3878 144371.5308 110754.7201 184987.4148 237343.9896 140970.3338 214209.724 205097.0262 207297.4298 539204.0569 0 225455.5956 207076.8234 120922.4536 133292.6034 205267.4425 221049.2286 196539.8015 0 292477.2295 293702.1732 331658.9353 440415.7252 183541.0187 310764.972 381945.6095 274559.5428 302384.959 327079.7437 309932.5116 399001.1523 300670.5656 393788.0507 116289.1719 233108.6899 257701.8908 332269.4283 317192.463 337982.2039 206660.2634 257249.3806 272508.7352 232638.3696 352484.9562 210610.1625 300878.021 313999.8258 277954.6882 328270.3863 0 154383.7979 302027.7662 0 166806.7186 114124.5771 206361.7782 206083.4119 0 659598.239 139466.9857 86343.92046 136630.9788 198087.4942 197861.2415 227535.1846 131133.1527 196338.3425 235466.6629 111729.7812 232554.8556 267260.3374 262758.6358 194998.8193 193275.3172 265582.775 194241.5809 240845.046 212741.8557 122268.334 137743.8665 207099.3197 148038.5564 276720.8401 173219.9857 248605.782 164458.5312 268416.1021 208828.5643 225039.8966 275576.1774 229727.6537 191044.1822 250801.3139 261707.0009 242593.8148 241666.9827 160134.08 269113.2361 127875.2667 294015.5822 182459.9781 251400.0605 202417.305 190274.3104 C00903;C01504;C07727;C16592 Cinnamaldehyde;Indanone;Hydrindone;1-Indanone;1H-Inden-1-one 23-dihydro-;2-Indanone;2H-Inden-2-one 13-dihydro-;Atropaldehyde;2-Phenylpropenal M+H;M+H;M+H;M+H Multiple InChIKey=KJPRLNWUNMBNBZ-QPJJXVBHSA-N;InChIKey=QNXSIUBBGPHDDE-UHFFFAOYSA-N;NA;InChIKey=ZFBRJUBOJXNIQM-UHFFFAOYSA-N 133.0648 12.8 3;3;3;3 133.0648_263.5 821929.6414 782806.9508 526872.2036 896613.2547 1392271.017 879144.4573 819370.403 816660.971 740747.3073 1084403.26 766436.5986 1067267.813 725844.9358 890885.8248 346029.0211 571332.7131 1091755.308 1043274.519 981943.508 700569.2964 785950.8535 770272.9778 621642.8396 429337.3621 665665.1607 933393.3226 793628.3209 841957.4293 893090.3983 471025.4872 878833.6608 799258.348 748688.4809 666968.3251 583886.0179 609821.6663 711654.6205 639850.2124 436937.9978 654003.5989 801710.2699 468659.3194 952453.7749 563567.261 807534.359 582003.1461 732315.4024 683195.1755 766843.5586 842090.0061 490318.321 623482.7176 743640.2882 156715.2717 1133982.935 927174.8436 765020.235 479540.1043 476375.879 538775.5817 1058887.037 484283.2242 907703.7298 1130625.963 478656.9938 1509746.298 1132322.064 797222.4355 873204.4935 978217.0742 1073879.93 853236.4395 953344.6572 637680.2353 1008612.743 901859.347 819640.9772 487101.59 434853.0853 594216.089 834403.8618 682782.8955 477654.9834 1093964.512 795867.7907 580229.2712 777359.3928 448231.1767 526474.7023 484072.5243 805158.2355 915663.5808 797382.3236 687880.3436 648188.1328 657528.3732 760630.0883 663939.4681 922621.938 990244.4773 560487.2924 635091.2336 749398.2959 473042.7862 797596.1587 856887.9787 989146.9964 617583.3769 798747.798 744785.9362 625449.1079 383383.9761 867079.0384 910496.6505 547743.8257 702830.9871 767354.1197 667448.931 794918.0269 834830.8182 559547.6445 850381.2363 555280.351 577005.5981 682673.2383 864786.5915 1209533.689 897252.2189 771070.5451 567400.9963 839202.56 932149.364 925437.4 786879.376 1101904.742 637352.3459 604831.0128 984813.9392 580803.6478 972215.9265 449355.4585 896406.5745 647413.4254 321104.1609 377452.0862 785410.7012 607888.7477 1144743.277 490401.6476 566897.2429 828411.9565 650864.487 679967.0946 785758.4176 924362.6566 744683.3608 695241.5983 1421928.741 555154.4366 822795.4619 788570.6673 847047.0511 1000262.381 770262.2759 792492.1073 508519.9208 679076.0402 655211.1915 729280.7774 511289.1438 1249807.147 451333.8398 717335.8453 744233.581 614595.4206 704155.1443 443560.5032 789344.6489 921964.6646 618941.6247 896428.7763 631381.865 592146.4529 905495.4175 670873.9369 855637.8963 928707.3599 690583.1999 672278.3106 674916.2019 558872.2498 C00903;C01504;C07727;C16592 Cinnamaldehyde;Indanone;Hydrindone;1-Indanone;1H-Inden-1-one 23-dihydro-;2-Indanone;2H-Inden-2-one 13-dihydro-;Atropaldehyde;2-Phenylpropenal M+H;M+H;M+H;M+H Multiple InChIKey=KJPRLNWUNMBNBZ-QPJJXVBHSA-N;InChIKey=QNXSIUBBGPHDDE-UHFFFAOYSA-N;NA;InChIKey=ZFBRJUBOJXNIQM-UHFFFAOYSA-N 133.0648 263.5 3;3;3;3 133.0686_88.1 3663575.053 5066436.228 3442482.368 3561059.453 868416.0244 337973.3661 63845.47687 730226.5922 693332.1514 1607343.959 1340547.737 2315280.761 1726828.734 844829.4247 1143453.206 637097.5965 1271731.541 87452.78992 203064.9056 134462.9949 317621.1331 994855.5562 1313196.484 975673.9978 530342.4152 588609.0988 165007.311 479361.4097 752984.4108 283279.7373 444568.8819 289191.799 792689.7039 334599.4309 104361.3035 1128954.346 1892122.585 503865.0688 64259.00432 332313.317 407548.4349 701882.3308 592880.4896 301542.1403 0 0 2807669.4 2942805.585 2674079.074 4822526.133 3962595.634 3938929.935 230557.4248 481832.1997 607536.4112 624999.4787 692633.4877 808479.8244 792018.7989 1258957.188 485552.4611 724864.1382 1465490.448 525586.9704 391924.0043 300780.6796 2027698.679 706213.7487 973076.0558 560576.4235 500692.3041 556805.805 723222.5402 310583.5229 539487.6469 410310.0723 532653.1087 382842.3084 395268.3938 588459.3677 491566.8378 301448.7076 509318.8741 514633.3512 463870.4485 1092572.749 641613.9126 859351.5154 378044.5756 801740.0509 496620.393 789802.2378 741218.0752 596491.4269 2694859.547 3330142.688 4056905.717 4378937.972 3836406.741 3822488.252 728361.2684 645068.8725 302453.6489 544883.5686 938310.5077 403864.855 592090.9681 391648.3721 716518.2824 905019.7268 663973.4756 375496.1472 639403.5452 606649.4033 552428.3009 422554.6622 706585.3197 441896.5699 604871.2025 980113.6538 125848.2467 930819.299 651189.0341 432029.051 506020.2503 558860.9565 420754.4909 566597.3456 918231.4226 1686297.328 853771.1742 758892.6592 697471.8066 323060.0238 731993.8653 471217.7183 490492.3124 500048.9733 632122.4578 224763.4739 499091.6244 656609.1811 3263845.232 3440084.382 4189959.256 3033345.971 2822626.081 2462755.362 379901.8955 413811.0438 409968.1189 673653.6754 822756.2999 385928.3678 354503.1857 697553.4175 397279.4579 551844.7349 386564.4132 354910.5443 472179.4764 470911.9923 2073051.712 2764743.32 0 807591.57 404718.8525 337780.7533 945628.7161 413609.9969 554147.7259 428437.1259 333655.5071 687158.2052 687435.2617 872011.8114 616983.6122 411547.5383 559276.5615 660682.8577 634063.7173 512517.8489 492747.4661 331715.289 515637.8604 977170.2159 503256.1991 2722078.265 2856272.651 2711082.216 5056305.878 - - - - - 133.0686 88.1 4 133.0745_53.3 4558402.192 2384902.303 662302.8487 562432.8988 16210954.88 7394202.179 32729907.79 45717976.54 7944326.163 38345158.56 9368363.703 23266066.42 32291988.57 57998258.65 8320791.77 14586338.46 5336341.317 12710762.28 54694499.88 31892556.97 12779573.57 804604.4885 3355186.8 12569356.18 7115953.959 0 21907258.55 87919434.92 9495384.136 0 7501815.162 4773968.942 4953058.178 8473635.279 7349887.76 13294132.7 13244453.85 7406499.971 8817078.84 5915918.004 0 3920502.119 11490422.49 23383006.24 9417940.59 7632617.242 397068.6891 455144.418 2115833.468 2553422.826 70175.84807 0 5966216.524 0 29255327.52 24684688.43 16870634.96 25000580.21 7856336.094 12686888.23 6506192.909 15634542.97 58477566.92 49039277.76 12636107.73 10974977.17 14579499.71 14080986.8 12887935.23 13438945.13 6324440.236 0 0 146366.1657 87369922.26 23391028.27 18512645.89 16587266.83 14163141.15 27623797.04 5005071.889 34552922.85 15613773.8 12652309.43 3838216.347 5550441.657 2338549.748 12010064.69 2004043.191 19349750.11 8126362.009 1435215.501 17048062.94 6659070.452 0 0 2816609.446 3992559.293 1023574.265 1377275.318 1401482.441 2463256.032 24061960.51 14776744.46 8194547.782 12354556.82 15440839.2 3611084.933 14043224.47 27276467 36344781.73 2656137.733 5500630.13 31738168.29 10976628.88 3542190.109 5229481.115 13416368.65 4369259.826 12040022.11 1802084.178 1447950.15 21432503.08 8370085.814 3299445.669 42714321.72 3404929.035 32966772.92 23402325.04 9163060.605 20437452.66 13746902.46 11189431.13 5788779.886 36816192.14 13992178.45 93697578.57 9259212.497 15341379.55 15197259.96 21303757.18 8483634.109 990016.857 722833.079 3589337.503 2392172.104 0 0 0 1234126.574 46847780.5 8159491.058 10669422.53 12056474.99 9064836.693 10254003.35 23423247.84 7429855.583 33348695.93 12576140.89 11747289.22 15086684.17 4124476.357 3648038.548 2158780.463 14749815.27 4042690.568 1077147.67 0 58280392.84 16333803.6 38926411.93 9339482.552 12546115.74 25965355.2 31108644.67 19769967.1 48018593.63 13401793.86 8532539.632 8273888.086 15728823.09 4506280.749 36925718.38 47722101.84 9810380.851 6159741.828 0 235143.866 3301706.382 3328781.314 C02420;C06082;C09291;C09304;C09349;C09355;C09381;C09453;C09456;C09470;C09481;C09498;C09506;C09530;C09531;C09540;C09542;C09574;C09600;C09683;C09688;C09708;C10766;C11060;C15668;C20399;C20402 Isobutyronitrile;Abscisate;Abscisic acid;()-Abscisic acid;ABA;Amaralin;Artemisiifolin;Baileyin;Chamissonin;Coronopilin;Florilenalin;Geigerin;Granilin;Hymenolin;Ludovicin A;Michelenolide;Pleniradin;Plenolin;Ridentin;Salonitenolide;Vermeerin;Vulgarin;Hirsutic acid C;Illudin S;Phomenone;Ascosalitoxin;(-)-Abscisic acid;(-)-ABA;1-Pyrroline;34-Dihydro-2H-pyrrole;Pentalenolactone D;Neopentalenolactone D M+ACN+Na;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+ACN+Na;M+2H;M+2H Multiple NA;InChIKey=JLIDBLDQVAYHNE-IBPUIESWSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=TXTINTVPMBCGKO-XVNBXDOJNA-N;NA;NA;NA;NA;NA;InChIKey=NGPDZEACIWDCKX-UHFFFAOYNA-N;NA;NA;NA;NA;NA;InChIKey=ZVJHJDDKYZXRJI-UHFFFAOYSA-N;NA;NA 133.0745 53.3 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 133.0801_62.6 8415201.007 21497025.83 10667737.86 7678080.087 48400601.72 55372772.95 12976128.85 31406023.43 39283427.64 35355144.75 26845797.52 35331212.95 52239117.96 66214390.07 9189723.014 32337695.95 8871700.824 33830483.22 29077663.66 39877741.82 38199013.08 45093536.26 22899754.52 46123328.66 40699562.49 34761836.8 32433605.55 47621737.04 29219540.97 44517880.72 41143424.01 29959018.41 25918819.37 31942940.76 30976763.65 42673430.55 66042009.07 37908559 35155186.24 37708894.05 19077435.79 35163893.33 35265293.24 34353526.12 36411791.37 43229545.3 9322949.637 6875113.055 14272350.32 21237654.47 15254840.76 12408652.68 20227369.2 20580549.35 45820834.92 30889360.33 31522005.1 48987775.11 32038308.56 54136799.77 18082874.17 32675163.73 100576755.3 25474449.84 22662515.93 17716293.83 24797477.2 29374134.39 32025091.11 28263034.3 43117180.78 37500182.56 14663498.78 15456907.82 31672008.12 58928815.89 28990356.47 20921638.64 47876851.97 27262389.46 29237530.73 23052022.79 60323835.76 39291680.6 35672736.11 31518411.54 19986978.96 22376276.8 28181485.87 36109256.1 22144545.51 23061234.91 41502364.19 33107088.41 11787417.84 11898074.44 20509151.11 15088569.18 11523617.41 10429391.76 17274641.85 12442767.46 47273265.57 40429268.64 33549308.38 29664798.87 40304541.03 26633049.9 37438003.81 107569311.9 33936331.88 26305990.41 36817208.31 54985944.11 18821719.49 26612662.42 28908468.17 41636399.68 35520311.78 42586106.35 11831963.16 12402356.98 39260194.24 28261718.43 10029413.34 32699907.03 30011482.45 35740580.57 38015870.12 45840596.01 28843694.93 39923278.75 37919472.62 22728842.98 42473133.84 28838109.24 35321041.73 26866813.64 42610367.23 32716374.65 29618636.46 37596918.1 9736077.952 10278693.04 16556309.27 16883980.08 17228652 11873359.42 13308545.5 13632921.96 37862759.82 15051756.18 15931682.16 13484256.83 49000722.75 33992608.58 30990287.2 30926760.91 24865153.37 48151457.49 25584454.73 48647093.81 53722919.71 51728674.1 27770077.97 51223466.58 20381785.3 13628668.01 13286006.63 26981999.38 30751213.22 41062206.09 16578073.09 35125120.84 58639901.56 40333150.78 32696654.46 29823763.17 23342076.48 36516672.4 41976129.43 49135910.9 35450725.33 56478958.59 57391349.32 38032081.94 29792850.12 11794888.79 11410108.56 18766392.44 30482743.29 C00300;C03065 Creatine;alpha-Methylguanidino acetic acid;Methylglycocyamine;3-Guanidinopropanoate;Guanidinopropionic acid M_[+2];M_[+2] Multiple InChIKey=CVSVTCORWBXHQV-UHFFFAOYSA-N;InChIKey=KMXXSJLYVJEBHI-UHFFFAOYSA-N 133.0801 62.6 2;2 133.0862_21 0 1695473.086 2205650.298 1599788.23 510788.7645 617851.8537 571605.1143 1033043.899 2503165.756 219985.15 3221849.613 122718.0506 393604.2954 209098.532 2262613.397 1065943.594 637634.0923 1865455.627 812436.8106 233336.5644 266078.6065 2316139.396 885498.6518 2667194.633 692432.4061 551406.7259 2133262.263 2104287.586 370432.3525 1081433.91 1574408.643 663116.036 280051.5563 3021668.148 234320.4661 353377.9451 316504.3228 898443.6648 411124.9385 637871.2439 683692.9257 746400.1012 1343587.062 746971.8869 774007.1648 443360.2393 1881427.978 2191047.746 1435425.054 2629427.887 1568555.986 1658902.055 327215.1627 329470.8322 375169.8283 2326779.038 458407.2854 1720777.527 0 0 0 424375.9566 353878.6942 352089.341 615005.3316 687251.8223 1421042.793 644078.1639 3033547.161 1490579.589 1429098.136 246572.8099 276752.1493 295302.8618 499326.7203 707582.3087 2124204.736 1220223.503 708581.6353 1327719.529 1626300.402 362145.5059 1105018.438 2424946.208 1528553.82 3542731.651 2009584.916 1751380.889 259942.7124 1119172.764 291631.2537 1095635.54 254354.8696 497623.0392 1064259.864 1186157.111 2307111.697 494981.6761 1728341.812 1339817.42 702083.0502 115654.5329 1709360.144 129551.5999 1299851.252 1076998.699 1259428.044 869839.0988 1749079.028 614236.8907 281297.0838 500155.7204 1325086.599 1680326.429 688285.0726 528167.3249 0 2050595.224 130074.9321 1840860.702 133920.3018 112805.4939 429534.6281 2874747.769 1554280.171 168467.772 1027032.394 156121.9361 1529964.513 0 1668250.852 3068323.179 1760105.134 3640699.243 740732.8209 1176274.687 358529.4549 2994178.363 1711080.968 1328730.984 108031.3147 581602.6348 0 179904.4408 480305.5736 0 1084824.413 1629708.064 225369.985 230634.8046 1144780.174 152407.3497 572630.2496 245243.0541 1104074.44 787755.3116 192191.2569 214880.3106 2445712.945 4814640.521 1365035.083 1216108.642 227563.5135 231082.7623 261665.532 907482.9663 274081.8634 231268.3865 230192.9954 1460105.013 1259241.838 1064102.42 2031580.219 2969060.082 1778484.161 1869522.033 1839500.381 1295512.059 1377990.72 979836.6135 1199297.935 1539337.737 1175442.727 712212.9673 1698883.555 0 0 712867.776 1155384.766 0 831978.3911 C03264;C03499;C06103;C07834 D-2-Hydroxyisocaproate;Ethyl (R)-3-hydroxybutanoate;6-Hydroxyhexanoic acid;6-Hydroxyhexanoate;Paraldehyde M+H;M+H;M+H;M+H Multiple InChIKey=LVRFTAZAXQPQHI-RXMQYKEDSA-N;NA;InChIKey=IWHLYPDWHHPVAA-UHFFFAOYSA-N;InChIKey=SQYNKIJPMDEDEG-UHFFFAOYSA-N 133.0862 21 3;3;3;3 133.0885_96.3 750086.8378 1576210.591 0 0 5112619.471 5062108.705 590601.7515 886766.7576 969078.4902 2314096.83 1721925.171 893639.1262 0 2009397.369 915308.3882 2222386.973 1493651.977 731987.3838 863390.1059 950704.3077 1955504.658 2974433.367 1996242.82 1261698.626 4804298.456 5046882.678 828783.8749 1607107.987 1967604.972 1878827.976 1424751.026 1501569.852 1582153.621 1139829.939 1649716.673 1332677.496 1285229.475 1651581.377 923508.2648 1414915.871 1192346.722 2458289.806 2451635.017 2361541.943 5550616.283 4975574.216 0 0 0 0 5169928.216 4877183.771 1591216.54 1895489.168 1483563.42 850666.4807 1642769.408 1175153.985 1232199.063 0 876977.1648 1329404.017 2485871.427 940823.5402 1298113.592 846906.7029 0 1437118.222 0 915934.6019 945106.8029 1353864.854 1778043.802 1767645.205 1372672.255 1545710.16 1355121.117 958294.0647 989580.4836 1326304.165 1033853.132 1338118.75 2080279.571 1334108.621 1123345.258 1085594.765 1158985.789 1110233.853 1505721.525 2630988.137 1381487.63 1872930.501 5884452.241 6097972.975 3208881.364 3511618.336 0 0 1812300.101 1401219.64 1269491.535 1241837.64 1448999.885 418918.9473 637346.1681 1106250.332 587759.8298 1036888.767 1598179.112 1722920.395 1657715.843 1389083.007 4144791.862 2260467.471 744760.9409 1200018.924 927948.6735 1873176.023 1842417.224 1336153.266 1032406.5 669830.6143 1528556.335 1162541.773 1486897.879 2377473.311 1042677.1 2525077.687 4021270.205 2135539.427 4190786.204 1261870.294 1664312.107 0 3928400.085 1384759.739 1172973.895 2164239.437 3249072.298 3178450.727 5874421.894 5293382.192 1660897.407 1359926.189 0 1291152.904 890093.1915 0 327147.63 484834.2161 1943148.723 61183.3657 592370.7296 207968.6107 2066343.475 2239542.199 1507401.37 2072931.249 0 803811.9887 3361089.771 3702337.101 2759965.468 2356403.544 1109902.791 1679791.515 1627397.623 469193.8878 433077.8505 3063384.213 3161013.911 1738969.591 0 2974970.073 3567410.09 4616463.573 3033720.314 1124505.529 3333048.264 2704563.851 4122848.213 1893181.376 1763055.133 3021994.495 3169356.895 2048574.436 3051286.101 0 0 0 3588496.561 C09036 (-)-Apparicine M+2H Unique NA 133.0885 96.3 4 133.0972_101.4 263646818.6 357435929.4 143109633.4 171111207.8 59873782.11 66594761.91 5398959.822 20032302.42 14609578.08 27787648.42 25599074.25 14405314.89 33710575.41 18779411.31 22899028.02 19187938.73 22843396.86 4774990.956 6297575.503 14644974.59 8672106.034 38021379.34 10511627.87 9501470.32 52866197.96 61554694.27 11104210.6 1796564.576 14755694.95 15509718.46 11886256.8 11550902.08 22880760.93 9538654.777 13372715.73 6827433.219 12178855.82 14343130.38 6358164.645 14230500.39 16417843.63 23750869.25 9548952.128 10802428.49 49544366.62 54043046.59 181515063.9 174318333.9 432284282.4 459082777.9 208635147.4 206756157.9 25292038.17 23320605.03 12836460.93 5803537.136 17487161.02 10938527.66 20891566.52 14274249.04 8751760.222 27217988.76 85145915.96 30557437.66 26657491.6 15306268.45 5019126.138 20679399.67 29177824.41 14246615.34 33400380.86 9976616.418 19193668.93 19246983.52 23274586.06 10407663.7 20004186.23 8798509.632 19452532.42 13754444.49 26904045.85 18213899.5 39794538.03 25395552.13 28631302.94 36985766.78 12474431.38 25682533.53 15164409.29 32168825.37 14055360.91 4127454.434 55353504.32 53071898.65 142211341.9 165528744.2 338155400.7 377086363.9 235893844.3 222419577.9 8311720.961 16083878.42 1696563.31 0 24730178.09 13356292.64 41978382.87 15922289.05 41831552.31 7406866.485 61223202.14 30732913.06 38437461.94 27800372.51 4581654.428 7659847.156 858264.2301 16123189.51 26443168.25 27071639.87 10020980.75 11532312.93 2945459.445 19666572.59 20716507.73 13770216.19 20999523.07 17602619 77509554.27 65070002.32 33348434.17 8653245.998 28227652.27 1679453.39 24116236.81 0 11031315.51 13153271.66 26543129.36 20338608.38 56463499.67 49962060.39 168825149.9 156737233.3 354903640.5 272983352 128906533 142960258.7 8351293.936 9309396.904 15306988.07 6801307.701 76934146.41 8702868.706 13701865.17 12492638.68 19746977.56 14681806.83 8350235.717 16198325.7 34535256.89 27465005.59 31078885.69 32783099.11 19108078.71 19596363.57 14849570.49 10674065.37 12084305.08 38910437.97 17291100.06 17710028.68 15462193.53 16131945.73 27410672.68 54177858.81 15062648.36 15084210.22 29539012.85 15007729.87 31093409.62 20734677.29 21235144.14 15925660.48 22809117.04 32751715.91 34246012.91 132218864.7 134084164.3 278088438.8 477013065 C00077;C00077;C00077;C00077 (2R4S)-24-Diaminopentanoate;D-threo-24-Diaminopentanoate;24-Diaminopentanoate;D-Ornithine;Ornithine;25-Diaminovaleric acid;25-Diaminopentanoic acid;25-Diaminopentanoate;L-Ornithine;(S)-25-Diaminovaleric acid;(S)-25-Diaminopentanoic acid;(S)-25-Diaminopentanoate M+H;M+H;M+H;M+H Multiple InChIKey=AHLPHDHHMVZTML-BYPYZUCNSA-N;InChIKey=AHLPHDHHMVZTML-BYPYZUCNSA-N;InChIKey=AHLPHDHHMVZTML-BYPYZUCNSA-N;InChIKey=AHLPHDHHMVZTML-BYPYZUCNSA-N 133.0972 101.4 1;1;1;1 133.099_44.2 20184657.62 25089717.71 16153829.8 16000344.1 2674512.881 2295678.352 1307236.442 2307122.467 1337921.455 1601994.864 2541407.477 2542500.863 6310971.566 1819166.548 2554343.793 4453775.571 2779720.182 1489500.325 1409897.463 2815372.405 2071677.922 2614784.61 1568246.119 1315358.219 2199417.062 2233451.257 1934395.509 1140737.008 3071562.99 1231293.376 1047224.76 1106342.585 1780894.706 1465060.455 1531513.213 0 4360890.786 2219667.699 1218021.999 2331300.616 3010384.222 2985649.794 1861423.662 1633679.551 2195672.181 2130129.938 13698917.05 13027624 21836392.08 24422124.15 17887019.27 17188472.55 2044921.887 1787549.45 2207558.023 1875421.763 2462804.508 3463055.045 3050668.732 3341730.77 2637820.324 2640913.111 2644779.678 2168404.291 2360031.145 2132600.755 1684034.097 3206211.77 1660849.043 2368324.453 1678971.78 1168907.761 1429884.703 1279910.08 2008338.371 1350892.623 1476309.085 2212707.759 2611947.591 2898948.455 4030340.484 2626457.488 3966410.334 3026020.244 1821866.68 5635070.548 4832546.379 1819635.282 1458234.225 2393722.296 1658060.572 2208175.573 2115854.809 2121895.786 13835621.12 14429816.68 25581094.25 22536753.16 16496065.04 16595175.53 987494.8021 884675.8903 994293.435 143360.2086 3281625.285 1585667.608 2820059.559 688146.7172 2136877.002 0 4877164.765 805781.9936 3445583.305 2756156.482 3416074.591 1977077.198 2158521.384 2191597.853 2101948.632 2527651.707 766103.789 638081.9951 811456.8531 3074084.427 6911788.484 2411487.725 1598242.21 400778.1457 3199447.526 6148455.912 1618772.768 2956557.896 0 3051164.492 1335842.373 1732772.497 1184135.959 1986127.311 3693281.77 1249796.769 1738243.518 1506386.626 16043184.1 15253244.68 22210551.12 18944404.66 15818656.11 15552377.56 1054285.733 1038933.689 1568097.329 1186155.584 0 1690930.874 1367077.61 1886993.84 1390537.78 0 2099583.317 1305327.988 4415649.126 1711375.611 2202761.368 0 0 1438959.841 1469010.625 1089765.258 0 0 2799651.322 1869634.705 1044895.188 1138391.626 1580244.226 4830808.62 1744885.628 1607854.916 2998139.189 1957456.914 2009251.446 3714386.862 1753842.77 0 2548915.728 1669275.486 1688215.305 15024431.57 14754074.47 19372719.79 19942236.55 C16434 Isoleucine M_[+2] Unique InChIKey=AGPKZVBTJJNPAG-UHFFFAOYNA-N 133.099 44.2 1 133.1012_12.9 1821525.238 4080771.846 629364.3077 614276.6435 519403.5545 477270.2711 564032.6603 518146.3039 412928.9815 440197.2962 374566.1344 376729.4261 393750.3202 206793.2969 516677.8016 0 482562.3515 400509.0613 407697.146 348801.8375 433212.571 434832.0802 326118.712 422828.6128 514455.5803 364227.1625 330827.0219 546517.1793 470732.2526 469559.7132 298273.4668 393624.0427 522812.5213 436404.4984 425132.3883 457722.7743 396772.2991 458678.5373 476877.7585 438765.3618 448939.9098 369098.0547 437153.745 374513.5187 312434.9644 365987.9447 40994.33483 250321.9468 4291695.027 4255758.591 0 340604.8489 632633.6521 750889.84 444896.4897 583382.5566 598295.3028 504606.2913 487577.9207 524248.0017 401793.9835 490959.8898 547595.6196 965350.7968 511384.0426 525582.0749 625111.7784 499227.6682 435936.2766 537035.7662 434926.5872 572756.3115 579678.8771 477875.3675 409747.1808 342601.0573 446936.3652 516491.7518 418044.8132 446014.4555 473731.4528 463271.8554 461538.095 452150.5685 454554.039 376554.4235 407345.2698 474015.7342 455150.2281 394435.6385 413005.7237 325249.6396 293947.0421 616332.9172 46940.98182 277096.9044 4937500.967 4351007.074 0 96952.21463 396983.399 456966.5222 420774.0397 366759.3939 445993.6946 500074.8062 471620.359 329650.5798 503142.6872 522209.7769 523705.6303 483281.3688 467800.0705 385886.2281 415341.7694 432689.3371 423201.1608 370897.4486 408772.8596 392063.0645 650444.478 535385.6837 285149.1284 412277.249 369062.9185 418438.029 435819.5765 510007.7058 436495.4364 425653.6733 481254.9095 371600.9403 402492.5904 464616.061 435158.6528 476064.6044 388378.6947 468293.7096 454412.8175 397801.1521 598005.7806 672774.5519 403362.9934 551263.9097 4202544.186 3398644.894 351181.8383 448588.3591 524195.202 599545.8902 410949.0909 487433.7787 463464.2804 444295.0073 413492.1889 502130.9681 473637.3316 428980.7402 476502.3116 394501.4829 408428.0666 386822.7698 426596.1121 415149.0409 376041.5363 401974.6134 446647.3483 383658.6405 374292.7651 426205.7026 443376.8036 344353.1307 380221.3893 337173.5487 399374.8483 356585.304 334430.1392 382480.1638 255152.2935 278505.0436 381842.3301 283433.4287 410957.3273 422158.2923 385683.1693 498575.1115 460280.054 123607.6708 242812.387 4142065.701 2907367.368 C14114;C14411 Tetralin;1234-Tetrahydronaphthalene;Dicyclopentadiene M+H;M+H Multiple NA;NA 133.1012 12.9 3;3 133.1053_43.7 370756669.9 472237000.1 302493117.4 297290078.6 53572609.25 50187502.39 30360085.78 48348974.67 37647050.67 39463524.44 53809285.61 55609314.42 119562645.8 42967320.55 53856477.3 83158300.21 61253480.08 35730174.49 32093162.79 61373022.14 46455292.65 52496159.46 34139490.98 33357042.1 47168559.68 49357307.5 43721683.97 28590914.57 63116898.86 40830367.85 27162481.18 30854073.78 42291728.11 36148592.99 46269733.97 37085308.43 90567172.77 47287499.63 27770744.73 48231787.65 58501477.45 63318906.96 38430731.32 34938182.15 44675598.07 43733038.48 268956090 264318427.7 401517912.8 490459150 341710096.2 335862703.1 35336157.33 34642931.94 46924382.9 41207986.3 49514370.92 68377289.31 66463082.86 72600024 55263383.63 55807456.37 55350974.15 50549160.62 48597170.2 45715590.68 36631081.28 67554408.17 40771252.76 49077230.21 32925315.19 25747091.41 28029703.28 28361398.07 40909717.14 31158234.81 32799630.71 47413927.75 54761598.55 65787579.15 80143639.63 52455913.63 79657235.25 79363736.42 38569114.87 123191764.4 87618760.91 38612171.89 31068252.29 50445014.49 37359997.4 49894575.68 43484867.36 42048689.92 277497351.4 283321556.2 412784299.4 430530362.7 337497862.3 330395544.3 22178653.65 20945336.28 29693836.47 12767168.21 71257769.26 32107893.06 60252993.51 21741387 53116804.13 20210574.31 114297546.1 21609918.09 75780008.91 60737219.96 73757682.25 48059849.52 49636279.28 47714983.05 48367937.8 56565607.59 19622837.88 19823651.89 25773716.09 71092813.93 138231970.4 59602649.79 41288204.09 18787562.3 80496618.3 133099006.4 42819640.43 60251969.92 77329527.53 68611797.72 37435558.32 38571913.16 31075238.59 46260202.63 74031562.75 29927493.17 36911402.08 35316697.37 296613483.6 297130587 423323515.6 372240227.4 296834663.6 296035898 28359934.65 29245384.38 37401088.12 35574910.01 26979868.46 41872152.42 36383939.45 44862028.02 44131383.15 33466317.94 48034830.91 39651577.74 90925591.08 45744912.49 69991114.65 36178994.6 29712628.27 38014195.7 38054321.64 29266138.68 28088407.12 57245785.3 67454162.33 45586333.03 29480693.16 32027094.6 40772116.42 108829625.9 43447089.7 41384812.6 52868138.84 49542026.19 49841603.26 84072716.26 40434922.04 19310750.01 57306507.75 41424406.58 42659647.82 284855185.5 286285074.1 382559887.9 394011914.6 C16434 Isoleucine M_[+2] Unique InChIKey=AGPKZVBTJJNPAG-UHFFFAOYNA-N 133.1053 43.7 1 133.1082_44.4 9833140.524 12892354.6 8092066.486 6973052.567 1217437.285 1494752.765 1146452.247 1256081.943 1545415.314 1088673.115 1230446.426 1435887.589 3216800.488 1703011.876 1174407.117 0 1641459.681 4612805.906 1144009.267 1199267.826 943944.2447 1600121.941 0 560148.4233 1206327.855 1154489.543 1165190.592 583850.3219 1602443.768 2373437.219 2568486.341 0 2988745.822 1257370.569 0 3700609.763 0 1480099.337 600814.564 1319042.308 1420456.506 1653222.148 1235343.648 802748.2353 1261431.354 1037509.373 7187696.147 7130859.26 10421714.08 13329764.82 9013250.192 9749765.901 1346435.277 727432.5499 972837.095 0 1309275.033 1912532.245 1634256.183 3043413.356 1073383.49 0 1068731.311 964446.4978 1352349.167 1226212.854 784868.151 1947264.173 1064604.094 1352433.17 0 3428270.156 645897.0772 515317.4386 10947969.33 1614945.282 2194024.696 1210410.57 1553229.124 1925096.774 2025287.049 1513307.695 2073071.39 1483426.535 740475.3263 3512310.197 2364352.521 2083164.867 0 1313037.751 3546171.098 1377326.141 1197913.494 1127955.261 6699132.939 7562114.476 10717743.65 10380894.57 8108202.146 7248145.025 686154.5948 712308.0135 1984931.218 0 8114686.626 887878.7544 0 0 1193047.361 0 4395395.24 607661.7522 1858553.383 1391630.628 1417123.592 1111602.549 1235923.955 1233240.822 1298447.957 0 547476.7876 738593.9112 2785435.897 1964570.015 3474229.294 1448138.189 0 959775.3919 2074635.495 3100546.624 0 1502525.119 2722268.51 0 0 0 920848.7237 1511782.151 2076837.98 1569337.711 0 1147991.558 6668229.454 6786383.514 8997588.88 10682611.09 7510647.849 7250789.902 597018.2679 396696.4122 0 0 0 0 0 0 1195341.986 0 736722.003 0 2067542.692 0 2174220.555 0 0 2230810.803 0 577023.3073 589607.5979 0 2101660.654 1024445.024 474548.2958 586245.3166 0 2597139.676 3098756.774 3339079.007 0 1173917.8 915104.7957 1793640.454 1173600.588 0 0 809648.038 847447.663 7475526.173 7360401.377 10424835.53 9978861.389 C16434 Isoleucine M_[+2] Unique InChIKey=AGPKZVBTJJNPAG-UHFFFAOYNA-N 133.1082 44.4 1 133.1251_102.7 993880.7094 1784293.854 545801.7443 543980.7724 100809.6916 40575.89973 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7840.883603 0 0 53361.27597 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10811.46767 413979.1468 437182.3184 1566460.3 1540897.035 447600.3285 353930.4261 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 103594.609 0 1247320.536 840472.0826 425787.0925 418588.3987 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 141894.2354 349667.5354 322319.9856 725415.7512 1086413.93 323211.3852 268752.2734 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200914.2191 191006.6006 1079606.856 2195248.086 - - - - - 133.1251 102.7 4 133.1336_174.9 2109055.142 1393065.161 1002065.306 826518.4061 1709750.655 884856.1568 1290044.381 1135460.305 1467532.964 1582711.461 689632.665 1857657.751 1137322.034 1855597.329 596359.425 1377177.521 1769144.985 2461849.063 1784086.11 2228078.218 1328917.162 1928744.025 1226301.594 1061109.541 1009904.506 1929869.16 1090582.155 959595.2918 1273343.255 1023123.735 911156.9929 1841276.44 1650661.851 1391662.4 679406.7641 1060769.653 1256536.319 217656.781 1636534.552 1589430.289 1375641.391 987180.9999 1398345.163 1697543.605 1044612.212 1252357.636 244900.9 738090.8672 969044.7917 1068515.341 871541.2526 1147463.727 1474343.799 1344478.617 1232769.376 1494236.021 1397064.841 2390568.353 781190.5951 1327794.058 1104876.499 916672.327 943744.7571 2886252.509 1560270.893 1286637.411 1300897.39 903302.7723 1878646.262 1607024.631 1067832.064 2635210.143 1488774.205 1507168.995 988210.4452 1178372.799 1760601.415 1329952.797 1622981.973 1204709.852 984639.0162 1682820.28 1581331.622 1011988.272 1546838.253 1124090.153 748906.1823 1054808.071 966756.4483 2683005.587 770955.2605 1378380.357 1013048.81 1261799.674 1172807.722 631229.4945 692622.3565 789033.1185 1778696.706 901226.0727 1592566.043 1557421.196 765928.6528 651460.099 1052610.556 1423482.007 1195413.163 1250034.465 591854.7389 958711.5168 1016068.195 898674.3893 786047.849 1276147.48 1554751.659 1066797.77 1187399.458 1316378.597 1399978.875 1399961.779 2185284.814 2111340.193 1224808.264 1567303.832 1379813.119 1385522.124 1592582.412 1397696.364 911813.2854 2234524.846 869891.837 1383861.62 692004.4022 2702798.399 1102669.383 2183386.419 1594529.912 1466043.649 974224.5879 1672122.184 1674998.33 1842069.755 1866530.269 487589.6449 1078841.061 1074768.717 799015.1357 1208671.829 1494860.085 1467548.335 1496820.955 2389819.254 1396924.958 1319956.646 846744.0107 752739.7603 1221406.582 952456.7321 1292840.47 2249456.75 1114502.944 1403475.725 1420811.117 1436671.367 2375034.18 1421586.199 742029.6787 1152374.408 1990083.934 841123.1817 949384.2964 1651183.352 2412545.274 1464529.442 1592874.404 1188394.331 1044883.406 831405.0771 1780395.573 1228895.784 1493726.397 908212.7614 1317304.855 1100459.447 1841176.128 970125.401 1022836.123 1939971.461 338248.3814 0 1434529.832 - - - - - 133.1336 174.9 4 133.1336_28.9 3936052.337 2835472.889 1591399.268 2250295.509 2496263.257 1899853.951 3147638.921 1899297.925 3163451.637 1609754.013 1844938.266 1730296.338 2140323.224 2339489.721 3763209.938 1913216.267 2075546.588 2639212.164 2371174.503 2432933.26 3113485.344 1559101.886 1595573.278 1990427.12 1748873.563 1566884.162 1874669.67 2258976.38 2053141.394 1612246.757 2817274.678 2125758.268 1905473.211 2073643.19 1724342.838 1778220.4 2607044.59 1996871.742 1679679.96 2208396.446 1540258.796 1563455.337 1887763.344 2222403.987 1823934.937 1525869.464 1611333.237 1611729.952 1844737.306 3798081.487 1391500.354 1371978.261 1894762.077 2941329.339 1898119.975 1904562.971 2876792.867 2472172.275 2113397.873 2251296.986 1128071.638 1596668.542 2168122.723 3090389.134 1980153.227 1765796.797 2085596.745 3089002.526 3495017.389 3466687.518 2025476.422 1910735.848 2773958.962 2796115.189 1773258.963 1779198.504 1875235.769 2726233.436 2837054.419 1466897.121 2205087.189 1795333.963 1641811.275 2783896.256 1661092.752 2309570.925 1888702.611 2134189.715 2221680.892 2272724.085 2022469.487 1749867.088 1568485.417 1483982.784 1708325.551 1495599.411 1838261.342 1879229.849 1745375.467 1432532.797 2415103.793 2138517.122 1458976.91 2202637.736 3405470.745 2456257.407 2143764.498 1540894.98 1700065.398 2525906.296 2552199.87 1636862.746 1708714.617 2665636.791 3875367.972 2678528.624 2505099.358 3029006.158 3191894.229 2044204.635 3119835.128 1972831.603 2652016.289 2582581.357 3464769.654 2429359.118 2499236.056 1622981.525 1995798.284 1507359.879 1735296.456 3505166.413 2469169.419 1642442.268 1894600.437 1540250.869 2314575.681 1556731.596 1525763.331 1599686.864 1498507.594 1461649.443 1571758.509 1959538.122 1389435.319 2256108.47 1603180.731 2278039.784 2198355.353 2535899.31 2793803.237 2304410.941 2913411.386 3216215.564 3263113.878 1485992.309 1658379.426 2126324.353 2545080.269 3116944.152 2170193.836 1819463.853 1767490.07 2560107.612 1762265.604 2215694.549 1573284.877 1990997.509 2359616.789 2240768.231 2298268.648 1527438.191 2964597.565 2278226.628 1453189.504 1301972.024 1595713.845 2572066.788 2264804.589 2183239.207 2617201.86 2773725.159 3230688.038 2657873.548 1717110.567 1655959.103 2216347.16 1566887.201 1698298.376 1447526.686 1342659.207 - - - - - 133.1336 28.9 4 133.53_109.6 373660.3449 605172.344 0 0 1077711.657 632191.019 472016.8667 239023.0233 854552.0674 474721.0294 531746.6937 1006869.074 1326273.473 690885.9697 292122.087 590930.5718 525104.6935 207558.2176 327860.4046 126692.7428 564518.4537 1073876.506 184308.9453 221733.0461 1331660.52 1043416.93 307602.3157 375865.6583 758755.5405 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631434.7589 575002.5722 402744.4387 365074.4575 1340610.704 406415.619 893411.4225 263619.6669 413222.4486 854667.909 1935383.338 1124269.522 1130312.013 661320.348 890339.4363 403205.8543 397240.1388 294091.7175 568931.955 528954.896 841009.4004 642206.9498 267890.9915 578527.8022 267492.2889 275466.7204 0 0 0 0 337529.3387 379121.5177 899650.5576 364814.9059 322168.4632 583043.2909 582128.7066 223610.5954 432079.8462 1270294.281 757047.3471 510692.8617 817198.2882 614395.7051 1125736.085 478275.6552 0 822251.665 229261.6456 414679.0545 478724.1735 764373.1466 279444.8108 926738.1871 323602.1075 366047.8049 962111.6489 216909.4928 812594.4827 363505.8501 413053.7897 625531.8047 526352.925 376056.6424 660910.7062 1050705.426 675964.1466 544752.8807 436086.5047 0 0 0 326475.8887 - - - - - 133.53 109.6 4 133.5358_154.8 931155.4132 1421429.097 700051.1735 1550899.682 964545.625 1592012.887 1045011.202 1261656.515 828907.2116 1446367.509 2132687.148 1415814.877 2079489.044 1264531.444 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2849367.959 7187215.002 3504440.292 3200721.194 3376861.769 2770273.141 2573540.133 3742658.213 3744984.662 2435266.723 3947719.097 3559027.662 3786027.843 2792158.541 2722665.118 1775478.149 3100162.705 2725481.638 3777013.201 2979143.468 4639673.452 3591595.168 3244547.558 2771887.264 2513699.222 3222782.731 3801370.626 3439539.758 4512005.471 3077622.766 3699633.077 3662278.765 3117988.071 3400558.543 2280185.318 2198970.193 923381.0982 1552037.374 924872.7036 1030127.455 488007.4224 695557.1177 2377281.474 3175571.856 3505740.34 3324354.318 3858735.453 4645790.173 3421812.45 3002878.645 3223086.598 2714500.867 3195067.785 3630602.675 4035327.078 3270285.209 3204798.371 2908266.807 3759715.418 4147613.636 3600655.069 3728421.629 4145388.572 3289377.284 3897069.118 4045484.69 2542805.708 3666994.857 2869103.364 3092580.225 4324139.055 3863864.742 3029647.273 3335948.595 3291594.624 3464677.345 2500365.634 3369431.587 4093392.805 2505790.089 2707341.27 1316267.203 456384.2596 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1028874.678 1085745.265 1295052.055 1968841.406 1561852.694 1746991.373 1609572.264 1434350.386 1091682.446 780871.9136 1532240.41 1737646.865 1725600.406 1145233.17 1466133.543 1637311.619 357497.5128 285419.4866 643314.6866 52004.26948 0 0 1185801.433 1053456.448 1169734.986 1338638.155 1353459.521 1320602.237 1518499.542 1217978.541 1976447.172 951891.5058 1429593.85 1542934.564 1920424.818 1863653.599 1607196.8 1343288.46 1232332.508 1551213.922 1709625.088 1798723.03 1143050.212 812505.928 1730986.882 1457221.318 1413829.397 1607012.446 1197080.593 1327497.557 1240541.598 1055820.682 1441279.616 1434159.281 1668921.106 1325584.537 1055870.027 1093668.556 1557711.716 1859906.511 1132044.228 1798693.817 1168210.413 1129296.285 750965.5811 353586.393 0 0 0 37717.72765 1439754.184 1362660.373 1963270.602 1553511.757 1677040.097 1353189.73 1754524.388 1591143.163 1339635.164 1372931.083 1257300.318 1599712.238 1640281.999 1647641.42 1049025.786 1215549.961 1061340.646 1458026.757 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0 1345379.799 1269986.586 3313314.575 562662.2198 1016174.616 1464974.493 1227593.36 652087.4038 925130.1212 890404.156 1845256.978 1636934.53 522923.4909 648902.1925 695644.8666 1176954.769 1555508.342 1426355.08 759350.1721 1446819.685 1790999.095 1459791.771 772118.0313 862265.6534 848255.2932 559593.7101 718921.8853 593378.1902 1500986.8 1500555.807 1195058.328 1507497.388 1387358.394 658474.8066 1057915.796 1223672.435 1204432.734 1062858.631 3289059.519 1075155.917 384827.7354 1501157.152 1645608.993 3614631.544 1758730.82 576669.7222 963783.0075 941493.4404 942717.2341 1553517.078 480612.4849 1121036.973 1602259.416 1018270.964 740692.6564 1823101.342 937107.3792 1682569.355 871283.1611 1203487.751 955856.2058 396758.2829 2651537.618 1797562.414 1782524.673 2031596.785 866842.6664 2141411.935 328037.2408 631459.3046 352253.1142 1090882.082 1040877.527 860491.8752 1255206.642 1327394.459 889373.6622 1836675.782 1587651.38 385273.7701 755732.959 895689.8721 944013.3923 1951575.984 1810515.031 968501.4334 926480.1789 1533879.012 1062072.806 1910944.656 615748.3721 477582.623 6072764.885 1916702.363 1609482.65 1234852.112 645073.1419 1444633.697 1035182.575 1083612.028 962554.7988 865252.9918 1219852.885 514072.9926 843760.7179 1083668.593 1084596.817 1092874.476 2091549.387 885387.1504 930505.8793 1408856.041 1386847.05 1401779.813 882166.9294 902867.2993 1319924.659 1196956.678 1622319.979 837547.1 1370214.521 834729.6187 1621756.031 674786.5104 1291073.335 1154009.463 806185.44 1615680.996 870727.8765 350258.605 601994.1314 2921429.4 - - - - - 133.9681 246.5 4 133.9747_19.2 133360.3079 67253.19688 70436.48612 55348.28061 75446.24436 89980.44918 107528.7259 150812.1641 169845.9072 118883.4932 68428.21758 68203.53595 125589.7902 75144.01548 105778.0067 278249.7831 93942.29234 93485.99606 71434.58608 65571.80801 88894.5308 100852.7287 169034.2288 93247.19159 98933.30571 85306.55787 74395.5047 127204.4166 74466.88926 113868.0858 76454.87226 87390.06265 100328.8996 76892.93723 78167.58818 87934.17735 79972.23097 78356.8343 128118.8066 109350.8296 75258.02535 84764.4974 86415.32958 92867.15867 100146.0729 91051.2176 0 64918.56224 83551.08825 0 126225.0056 165814.3058 84282.14117 123569.4318 88294.04305 157711.2381 99702.15225 127662.3039 49507.1543 71184.82645 98833.50662 68333.8074 68174.03865 237667.2762 51489.21749 57590.21212 70954.0149 103456.5628 93535.69897 111187.8191 117731.823 73382.4999 126362.4378 92226.52591 89035.49414 100242.8842 63566.80428 61911.72413 90002.7931 104064.6147 137919.4576 102237.977 107709.824 79097.87791 105838.5132 66301.79709 67157.72327 120105.0869 83675.33015 78694.88838 81249.327 70752.05479 98649.22965 161553.4438 145430.4503 0 104302.2513 99217.42067 83010.36599 82705.17994 160099.3898 84557.90619 81158.9628 80092.13472 89368.99654 91412.24355 80152.5545 52831.78848 55389.26515 60853.06553 124085.2318 146244.7374 152565.4402 105072.8471 86288.02879 112533.5873 180710.0321 92681.49995 71756.85121 91506.6219 100021.4007 130632.6191 61059.46303 72328.85453 40984.66039 53936.54431 71699.07756 59565.28628 122644.8596 95108.87563 184510.304 76748.75989 48945.07665 76130.00842 195180.3489 64532.0568 156618.8577 40795.02167 54103.24998 89143.63518 142365.5229 131973.7618 138913.6571 98788.30792 166257.7972 124682.397 86574.84225 127677.551 136771.1445 127620.4083 107833.227 81055.30173 84028.47781 81681.6731 65858.43352 71960.38951 105945.3218 85499.24173 217067.1184 82384.96726 63756.90265 55862.86521 81903.65032 77513.77606 88113.73779 49421.13023 77561.24841 113065.2961 166532.7953 112500.0234 73847.41567 118718.4625 276026.9055 73864.55846 72243.90497 61208.34042 66095.7953 51604.85861 85661.43895 68101.94191 105935.6515 61615.15214 68468.53399 92526.02955 162523.579 143011.5616 123976.905 0 74650.26991 79812.88864 86786.70961 - - - - - 133.9747 19.2 4 133.9751_121.7 1097423.762 954943.7434 906213.5605 0 570882.0538 497478.6967 1695954.797 980733.4086 1140236.465 1151033.81 1071702.56 668080.0221 907052.0351 970891.4199 2020376.763 1503040.053 3042221.863 2139024.165 1120490.012 1028011.555 425471.9294 767926.1746 971828.2935 1048159.673 691108.7866 1128575.395 1423432.349 1852723.766 2041316.5 1755435.858 1842883.078 895671.5849 1142251.563 1088961.443 1008714.666 643557.0496 822603.2532 1176358.292 940197.4206 663183.237 931737.1838 1555710.103 2002179.445 1525078.319 1225701.777 473956.6353 327985.5322 1192303.105 0 682044.4478 522153.6013 994027.3083 573161.6623 2310667.623 1450795.265 1864966.451 2703238.743 1266375.933 1821767.619 1075905.788 2134836.981 2181188.746 1352020.128 984398.5787 1088589.328 1458239.945 1168269.462 1255242.867 909450.1201 825203.6911 938688.1872 850012.8999 2142447.365 1449093.383 1182846.582 1075879.145 1114036.987 962163.6375 1346465.129 1384165.496 1214325.558 1226812.528 1174321.899 733430.7049 1372385.208 514242.6748 906895.0221 865013.7036 829869.7341 629914.47 886068.2441 950155.2617 739029.8915 1060955.995 1241398.42 1144425.075 1295348.548 1982559.759 1532207.841 0 1703864.214 1732429.426 578514.3984 1287312.48 1066277.562 787471.447 969643.0585 1061543.04 600021.3459 743056.5564 1789499.015 1468065.778 1794364.533 1135020.485 1115445.624 738369.105 1771070.261 414545.9603 605703.482 1198522.22 1907940.203 1648794.208 1329211.351 1104659.512 762991.5469 969692.7927 830610.1215 670635.0759 480203.1411 1437892.64 685251.6118 859336.5258 1745519.743 1435144.824 941846.5068 1277781.269 814281.7511 607211.495 941293.6575 613332.3581 700311.7592 1204480.115 2325862.737 2606262.568 666449.4073 1953439.372 1524312.962 1948115.052 1754524.565 1533827.849 716839.6711 1345088.255 1796042.14 618814.3272 687955.9659 870244.8221 968243.1351 883589.6051 1659010.78 650073.2786 1113030.826 380002.6419 678378.1358 837198.7401 1184055.748 540097.9475 559031.5681 1578314.964 1984376.27 1269338.713 617969.0314 953063.7243 1962965.071 618198.7943 1480471.114 1700818.358 869589.5151 918006.5413 1060699.722 1857207.724 405595.1384 778650.5221 1040809.979 1569931.901 1350648.131 1243377.437 1164143.994 548113.7762 2179778.408 0 957833.9108 - - - - - 133.9751 121.7 4 134.0004_192.2 0 0 0 0 782152.9387 818061.6642 0 0 0 498010.3067 452707.5258 558375.8491 0 485998.6604 0 0 0 0 0 0 459978.5658 672476.8276 203636.9933 0 765874.2945 792360.3919 0 0 0 0 0 0 460260.6958 436762.8125 352841.933 576625.9088 526031.3146 511624.2869 0 504476.788 0 566583.0058 0 0 516018.526 865417.3649 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 454931.0243 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290087.8544 0 474553.9827 538339.0758 405231.2411 0 1051145.943 0 0 0 0 0 321986.3432 594755.3458 0 724249.1635 0 0 0 0 497765.9711 0 0 0 0 0 0 0 168326.0125 391685.3335 647747.0624 0 0 250793.7269 316855.5601 0 534109.6849 0 440902.681 489247.5612 1246654.636 1123714.991 0 1517526.378 0 694079.4001 0 249460.725 427081.8989 467216.5778 373604.1611 831334.7387 543927.3123 0 0 0 0 0 0 0 0 393673.4481 0 1339820.786 0 577605.1466 369453.1238 410961.1795 895587.1869 0 235788.0967 1103364.641 1346601.786 840543.2283 704089.6593 1002117.468 652408.3766 167417.3949 0 0 474356.18 252451.8026 0 0 283041.3314 1191792.043 1463592.361 1007630.845 191271.2097 945542.6132 999493.184 990384.5613 490616.1499 397358.1151 360957.397 248907.9827 623007.7967 539339.2602 0 0 0 0 C01705;C05672;C11638;C12021 Glyphosate;Roundup (TN);2-Amino-3-phosphonopropanoate;Phosphonoalanine;3-Amino-2-oxopropyl phosphate;1-Amino-3-(phosphohydroxy)propan-2-one;Alanylphosphate;D-Alanyl-phosphate M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple NA;InChIKey=LBTABPSJONFLPO-UHFFFAOYSA-N;NA;NA 134.0004 192.2 4;4;4;4 134.0189_66.8 86067458.61 126661881.6 84916822.34 84609028.5 13969661.76 13501207.67 6223709.323 6010513.083 3889241.71 6381230.719 8871144.877 8989932.814 11082344.54 7961390.908 9273971.11 11865457.2 11988639.06 5814122.834 6946090.806 10194729.3 8960903.285 8229308.358 5640473.695 3193751.04 13178179.95 13227971.53 6600651.514 7719087.478 6823474.79 4699606.659 3898017.55 4041015.496 5304504.842 4396437.169 7678466.932 3251886.482 12683749.86 8526190.706 4579368.727 8294079.901 5417243.726 6132399.503 9060759.031 5802360.658 13934842.98 14185056.75 78018949.54 77586526.91 121348533.6 139600915.2 82020190.45 85968432.43 10510520.65 11175629.52 8845139.649 10916027.07 7667473.422 5307344.575 7455919.936 12614366.29 13337350.77 7124167.655 17082333.25 9204747.071 10501058.96 6217560.422 6617045.266 12587287.52 11409300.03 7186095.178 5323899.079 7283277.744 9834462.711 10865037.59 5103383.114 9429539.75 5888810.857 7255665.906 8284625.843 5977271.098 6903374.529 8649039.501 9402407.434 6849964.609 13615031.33 16213853.46 9030413.169 5406721.599 6714095.55 9953604.04 6443434.977 8743805.957 15273794.31 14568003.69 75933711.95 79200943.3 128798316.3 126528955.3 86130552.96 84456883.35 7803124.258 8104422.502 7588613.084 3536636.485 8770501.039 4016571.313 4582943.055 5915417.834 12757870.2 6957069.81 26086743.74 7373882.762 6154380.251 13822130.49 4347886.443 6418359.611 8562671.279 5858089.963 6577251.628 7074138.185 7465981.871 7902033.385 4467073.384 7341376.322 37747209.24 11821996.27 4102772.253 5106250.385 9535164.188 48681011.55 5657921.574 8683064.136 8231371.374 4126546.02 6316748.19 5467580.797 8565194.888 3893806.689 12750948.81 4353517.388 12788858.63 12838256.3 80849033.1 79950254.49 125866135.6 107372728.7 80542447.95 78152014.65 7482330.062 8051774.139 6337669.52 5085656.736 3396764.287 3683329.83 4578531.249 4674798.472 4853595.342 7570043.437 9294957.006 8177160.394 6595648.117 12716143.85 8391008.741 7155855.513 11218631.08 7665709.466 9651398.846 6848319.454 6909300.308 9154200.75 14413686.46 5534638.328 5393011.255 10370657.9 13510262.41 6059088.499 8042975.373 7479353.098 6657338.48 10492404.05 8764535.362 7017102.281 5991534.62 6501541.467 5111958.86 12443245.7 12178662.92 77986278.25 77554152.99 111042474.5 111179389.4 C00041;C00099;C00133;C00213;C01401;C01537;C02116;C11488 L-Alanine;L-2-Aminopropionic acid;L-alpha-Alanine;beta-Alanine;3-Aminopropionic acid;3-Aminopropanoate;D-Alanine;D-2-Aminopropionic acid;D-Ala;Sarcosine;N-Methylglycine;Alanine;2-Aminopropionic acid;2-Aminopropanoic acid;Urethane;Ethyl carbamate;2-Nitropropane;HMMF;N-Hydroxymethyl-N-methylformamide M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=QNAYBMKLOCPYGJ-REOHCLBHSA-N;InChIKey=UCMIRNVEIXFBKS-UHFFFAOYSA-N;InChIKey=QNAYBMKLOCPYGJ-UWTATZPHSA-N;InChIKey=FSYKKLYZXJSNPZ-UHFFFAOYSA-N;NA;InChIKey=JOYRKODLDBILNP-UHFFFAOYSA-N;NA;NA 134.0189 66.8 2;2;2;2;2;2;2;2 134.0269_94.1 0 0 0 0 1127187.537 1021684.794 0 1971947.145 925708.1055 371209.936 632185.874 481517.2855 1412229.554 0 253007.4175 0 0 0 0 0 355766.9071 0 0 457410.1157 804770.1604 911673.8799 406781.2435 329107.2595 222203.0507 1535659.32 770742.6666 0 780123.9276 292423.0951 0 2025737.019 1394222.307 0 127524.1248 0 0 0 0 460476.2197 407923.9396 625343.3941 0 0 0 0 0 0 0 173523.3281 241583.9101 0 0 0 0 2469011.995 0 0 0 0 0 1573933.78 0 0 0 428353.6811 0 69436.08978 0 0 29909.33077 0 0 0 0 150491.2855 0 0 0 96065.6274 0 0 0 0 0 255270.1863 0 0 0 46788.65825 0 0 0 0 0 0 0 506242.0692 0 0 610510.6251 0 757814.0646 0 0 514562.6065 0 0 0 0 0 0 0 0 2650448.87 0 0 393818.5451 0 0 501447.3086 740893.846 0 0 0 941065.0069 0 0 438217.5457 0 582957.2639 0 559897.3406 0 0 0 0 0 0 0 0 0 0 0 301778.3906 0 497482.2171 0 2034399.109 0 0 0 0 0 0 1607051.983 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1902502.098 0 0 0 1945550.558 0 0 0 0 1820613.131 0 0 0 0 C02086;C10999 Thioglycolate;Mercaptoacetic acid;Mercaptoethanoic acid;Thioglycolic acid;44-Methylene-bis-(2-chloroaniline);Methylenebis(chloroaniline);MOCA M+ACN+H;M+2H Multiple NA;NA 134.0269 94.1 4;4 134.0351_51.7 968421.6251 697046.8497 758276.8015 613467.5422 0 0 0 2239232.918 0 0 0 429954.8054 940581.0594 0 0 0 0 0 0 0 723771.5152 0 110111.1861 0 0 0 122284.9357 74658.27552 0 0 0 0 1379932.92 0 0 0 256835.5226 1018275.531 0 206904.446 0 0 0 0 0 0 473677.6234 519702.4462 555591.0522 561641.1299 1926286.448 708466.7529 44051.0243 23882.8148 70478.28771 0 0 0 153909.7507 334511.5875 102169.4174 71915.6156 0 1167101.457 1836959.395 1844436.442 0 0 2399075.261 1772647.071 0 0 0 913163.9969 0 0 0 1271268.391 0 3047885.007 141995.2677 2430874.653 0 0 543760.9759 247295.7341 3258902.957 0 0 0 0 0 0 0 517626.4341 677828.6609 519964.9018 696088.8798 998733.5278 813419.8324 15593.1658 104523.0508 0 0 1822258.351 0 679430.5667 0 0 157489.5566 211965.0429 0 0 0 0 0 0 0 0 0 29750.17676 0 0 183693.1399 1057167.631 0 2857479.598 0 0 2043556.204 0 0 873874.5204 0 2616490.308 0 0 0 0 0 43178.53042 3249621.052 996382.7305 2088789.676 734372.7306 688284.5646 722355.2736 662409.0718 264122.536 619973.0574 210072.6054 243643.8378 207050.1363 224137.6772 276633.1261 0 1587470.021 325899.6148 738120.4339 227442.5012 0 241679.4342 0 0 6453554.498 315288.8394 0 244508.9421 564874.7254 1163563.287 0 221582.1486 869956.1408 0 527254.3669 0 0 334659.0573 691020.6522 0 696007.525 266415.5214 612162.9585 0 400128.01 672950.1041 270246.0762 933540.2582 739148.0573 700168.9165 1211798.77 C08506;C18252 Methoxybrassinin;Phenanthrene-45-dicarboxylate M+2H;M+2H Multiple InChIKey=KFZBENSULWNJKD-UHFFFAOYSA-N;NA 134.0351 51.7 4;4 134.0383_115 0 1254287.295 974253.9922 869681.5428 7091053.17 7282435.639 1860306.56 3921587.5 4457293.19 7237580.607 6622787.595 5755985.422 5906103.607 2208201.443 0 0 0 303830.4119 1988693.726 1857274.964 3916487.658 7767151.536 2525081.939 2722883.402 7168156.994 6713488.273 3054426.571 0 0 0 0 915672.8267 3179372.717 2561769.634 3544329.329 5055771.976 4235472.526 4529423.269 2383922.219 3073849.187 2190580.335 0 0 0 1985329.047 3437210.139 896862.7546 854987.5159 1229215.454 757547.6932 721038.2009 795679.5645 2102693.144 2006078.088 1474034.998 1145200.842 0 927007.2681 1696668.343 2643606.831 1404019.203 2698371.666 5468420.986 1768209.59 3459451.727 2509561.344 3238301.189 4507409.553 4246817.311 4253942.656 2883387.291 4887850.869 1544213.626 1357992.55 3992669.85 6146802.664 1509762.825 0 0 0 0 0 0 3000555.264 2485111.138 5837643.432 4662311.557 3780820.554 3240792.018 9079425.097 3255229.998 5324172.406 7386475.585 3304717.926 0 0 464161.3259 65641.84567 126139.8255 177304.5803 936383.2213 829474.7428 7058188.894 2378812.43 6085042.538 3553903.29 4316477.934 3965521.971 3774962.2 405929.4403 0 0 0 0 0 0 1032371.964 2860745.167 4204437.846 3877005.651 761154.5773 577882.2043 4768186.23 4261170.4 8273962.586 8239782.824 3592060.283 1629452.078 5420750.179 0 0 1187689.701 3425951.436 2353887.177 5906558.911 3366071.019 3240347.988 4178059.17 5297721.985 5054257.979 3239331.567 1186762.14 0 0 0 0 676622.7333 777722.7039 969816.2135 1085981.001 5114512.531 1651498.636 1978261.01 1921919.564 4838972.961 3523779.804 2125400.82 0 0 2495077.67 4358290.764 6658569.172 7159405.055 5771075.163 4450620.384 6121592.944 3671465.809 1176632.709 964618.1789 1945642.626 0 0 0 2763704.905 4538855.384 6677087.583 5546588.584 3835828.013 5102963.793 5205279.285 6492195.31 4492740.195 3849913.651 0 0 0 1661071.738 867872.3249 922897.9054 1021742.16 756290.6437 C02419;C11010;C11013;C11014;C13482 Hypotaurocyamine;2-Fluoroaniline;o-Fluoroaniline;3-Fluoroaniline;m-Fluoroaniline;4-Fluoroaniline;p-Fluoroaniline;Phosphodimethylethanolamine M+H-H2O;M+Na;M+Na;M+Na;M+H-2H2O Multiple NA;NA;NA;NA;NA 134.0383 115 4;4;4;4;4 134.0449_103.6 11326905.54 30516262.1 14808769.59 10496258.67 13019671.29 10212352.94 3394121.93 2770167.805 3852057.53 9500317.641 10956063.49 2802001.995 4120824.305 5699720.682 4891180.776 9031631.06 2624719.319 3414107.179 2776402.63 2496375.36 5758163.802 12172501.03 2679634.985 2611853.501 16194882.37 15165080.71 2757533.193 6390622.444 6750371.331 4229790.173 3937957.193 2423103.427 7680126.087 2532069.726 4646363.522 12949247.82 8770494.735 2379793.667 2340663.255 2855480.526 2291158.244 9234671.397 14225949.52 11063090.88 16247466.19 15268634.42 10726902.23 11228409.76 30831794.9 35652434.53 11775998.67 11611796.6 6121196.662 6604708.295 6066158.538 4715351.246 5029451.397 5188226.806 4553116.037 10223229.03 2781101.392 3560517.262 4975743.744 2593451.216 4310943.967 2788524.245 4710768.141 7278759.841 6261798.267 5993123.974 2283971.182 4200763.898 3823268.846 5783659.946 5357656.554 11493540.94 3429251.061 4199468.035 4766929.57 5174559.202 5288824.893 5181026.019 10286042.33 10839673.32 5333400.462 12836631.21 8058285.301 5832899.852 6359444.131 14571865.17 4426684.327 8730740.571 18482060.81 17564959.02 10557997.62 11514485.75 29113442.1 26507949.79 9067628.397 5151160.233 1192616.081 183302.055 11286622.67 0 4158446.534 1485196.475 4745877.063 1842516.529 6421478.857 8500325.598 0 6075948.993 9028702.537 12190140.63 2170306.976 3129931.562 2119014 9307104.661 10341931.14 8259692.202 0 0 9155721.839 2313131.517 10077063.57 15844646.01 4940033.479 5343130.329 16471765.85 14744051.86 15521777 7585212.415 11966032.34 4040210.003 19455968.65 6554330.219 8761388.076 8074101.566 15921964.86 7869028.081 18459106.8 13081199.14 8768682.369 9381072.089 27026012.37 22793034.42 7310964.833 4419312.106 0 0 9996544.23 0 455355.3555 0 9367062.506 7497489.485 3396225.387 4384785.001 6292627.621 11484148.95 10890546.95 19560424.25 11199422.76 7648145.533 6129040.977 9594788.391 3657951.297 0 0 8372052.496 9352511.972 10084902.93 0 17351299.33 17989290.4 14533269.74 11490397.41 5687166.532 10525879.11 12441733.13 16760892.73 8251353.742 3948097.74 9602627.434 8535601.777 11605889.85 12239104.28 13664841.76 7529092.517 23920154.37 8064362.502 C00049;C00402;C16433;C19911 L-Aspartate;L-Aspartic acid;2-Aminosuccinic acid;L-Asp;D-Aspartate;D-Aspartic acid;Aspartate;Aspartic acid;Iminodiacetate M+H;M+H;M+H;M+H Multiple InChIKey=CKLJMWTZIZZHCS-REOHCLBHSA-N;InChIKey=CKLJMWTZIZZHCS-UWTATZPHSA-N;NA;InChIKey=NBZBKCUXIYYUSX-UHFFFAOYSA-N 134.0449 103.6 3;3;3;3 134.0507_112.8 0 0 0 0 808090.1143 1375976.193 0 1895820.084 1067172.882 2428642.886 1622966.413 1431501.512 2139777.009 1845366.858 794952.6085 2157549.161 1185271.008 773667.1164 1463173.016 457529.9301 1282928.881 1805661.071 869200.9953 858026.9229 1885351.825 3156375.116 766852.1151 1706676.766 1020849.355 1200559.869 1492644.997 1355720.258 2289308.583 1415452.279 2174055.174 2057250.876 2021239.634 0 921050.4475 1317050.254 1054724.479 442569.7277 2063292.89 2166191.938 3144473.604 3394310.344 279082.1141 51689.20034 0 727574.5914 721680.7009 649521.786 971477.8934 887103.1026 2496479.868 0 0 0 1099409.497 1265144.243 0 3613738.603 1699335.373 1544264.087 1335914.424 2720189.874 0 1106907.314 1295466.88 985249.3341 1047873.118 1484354.672 913511.9325 710806.056 1275626.276 1708529.402 1369850.974 923324.3522 1126700.415 1398023.12 1104221.704 1495393 1760182.677 1846714.541 1358938.556 1684782.144 1468768.978 1329014.253 1356847.014 1626712.593 1285010.887 1684362.92 2411007.368 2241640.54 818782.4491 916750.1169 720018.2556 234245.5176 314653.1605 273500.0621 600360.5087 350873.5232 2040762.39 970243.0395 1391737.689 1018352.27 1155322.654 1718122.493 1730087.288 1267607.822 1790125.175 1526630.104 2254597.739 1896202.901 1295464.656 1507879.466 1168579.677 1648156.349 1778598.059 1438188.924 382889.7627 337334.6915 1499728.205 1313761.918 2816902.955 1315876.573 1944121.217 922941.9997 3189460.837 2638481.968 2061517.259 1423852.123 2508195.034 1640721.289 2082325.059 1565399.332 1142944.272 1265597.932 1087545.267 2269921.964 3017599.187 2734286.477 279871.0408 359331.0494 409961.9505 307226.4939 621092.4025 389839.547 410163.8779 410245.0226 823305.1004 1092003.997 654171.0819 623944.1373 1570478.163 1351483.155 2167558.416 1478515.318 1706972.758 1677114.485 1548941.479 1776034.281 2025983.572 2082645.523 2404472.687 1734535.638 1926080.776 571471.3264 522129.0693 1390552.645 2873294.343 2497982.098 1087473.976 1313305.144 1936986.027 1951012.939 3031089.969 2003890.732 2910844.872 1740843.061 1220617.555 1655428.109 1355937.59 1106310.284 2287795.547 2226962.982 2034740.527 401898.2375 373145.9768 447671.2407 345260.0003 - - - - - 134.0507 112.8 4 134.058_84.9 1136029.544 506214.9367 284767.7509 360108.7362 0 0 46927.97779 0 145040.8079 1009591.996 114948.601 1130083.456 189219.9155 100060.0406 80298.62306 0 35960.48897 0 0 352504.5395 1255549.439 0 75221.64235 0 0 0 147600.0667 0 165513.0977 840154.3909 396275.3999 0 23842.82706 116586.9301 1774696.627 0 258750.3016 0 1957700.341 159946.1808 49050.9026 133451.4542 0 0 0 0 331956.2967 429160.2627 513960.5563 340431.0508 255126.3996 230127.0821 0 0 0 154828.1249 0 0 0 121375.3406 0 0 403859.8431 68413.4556 677854.9136 48124.76745 0 208545.4843 393150.1704 88065.80417 0 0 0 803809.2802 0 1037824.079 0 584926.8571 0 0 127406.6709 137344.1127 714582.7828 0 220132.2186 0 143606.3562 94189.29542 0 0 0 0 0 0 0 237489.1264 321608.968 347066.8679 259554.6203 268365.9629 0 0 235004.8201 424345.5781 0 0 268876.4346 156073.7138 0 6754394.85 261329.8602 0 0 0 190089.015 0 0 0 193499.4178 410373.5109 0 0 0 216003.4887 0 198693.4442 0 907422.8676 241630.007 360331.2145 594507.3178 213509.8157 213084.6943 206274.7176 210503.1094 0 330324.0012 0 183082.3715 388101.9701 0 0 286511.9281 0 346721.2748 263288.4979 287721.6705 218016.9891 0 0 43113.49707 0 40240.91645 0 4334421.112 832623.0421 1007935.552 275321.8483 74229.07822 102213.1025 109804.3942 464702.3162 0 0 0 364440.4967 0 0 0 1006849.907 0 1982612.474 0 1249498.289 175432.6668 0 0 78612.97004 199360.8358 478988.1431 0 100810.5203 47809.18802 0 94922.71656 0 0 219670.7372 221590.2442 325595.2977 1385367.488 C02957;C06146;C17721;C19377;C20701 8-Oxodeoxycoformycin;3-Butyn-1-ol;Vinyl ether;Crotonaldehyde;2-Butenal;But-3-en-2-one;But-1-en-3-one;Methyl vinyl ketone;Butenone M+2H;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple NA;NA;NA;NA;NA 134.058 84.9 4;4;4;4;4 134.0601_18.3 2953922.975 9552519.799 26079044.01 25512577.72 0 0 0 1080365.288 0 4444924.411 1295892.304 3581871.909 7487268.235 1166498.73 0 0 1476841.925 0 1990611.08 2062033.258 0 0 0 0 0 0 5491150.533 2172402.049 0 0 1928317.548 0 3527457.005 2084827.485 0 0 0 3282226.807 3824066.61 0 0 0 0 0 0 0 22974504.51 23582744.88 8025205.653 6104182.1 28675346.96 25896386.15 804965.1941 630296.6215 892542.102 647692.6895 3822149.651 642861.8672 621005.2941 1730946.797 660836.1671 587271.0668 668120.7092 691364.2529 685500.4061 654548.9603 1253185.873 1491275.277 2384914.535 607035.3969 620984.9938 1041789.43 668223.1931 700575.6887 607972.1586 1808719.304 1903573.878 1558287.957 2680489.546 612490.9453 572639.7719 635318.3323 1892023.976 3081198.953 580616.1622 3772571.348 550932.1769 3406085.995 535901.4241 1262347.54 2170466.495 511390.4198 780651.6268 935898.3555 22146101.33 24937686.97 6512682.248 7327573.156 29007383.36 22926279.56 95330.77553 293185.9917 1703677.702 5783423.143 736479.1955 14420.86162 41205.50631 0 0 6085452.305 8717506.414 43616.29324 0 3463910.073 44934.50065 2493123.034 0 0 0 0 161242.213 146003.3512 0 0 6148710.614 1151285.678 0 0 0 0 1718413.213 3147104.685 6406139.773 0 0 0 3365782.386 1251146.557 1235855.777 22697.0848 919231.9223 0 22859804.5 22728020.74 5413834.34 6791371.634 24587777.75 23474802.49 604548.6938 405823.97 3843745.952 281812.4621 1256897.559 2145844.994 299429.7369 2025689.894 336644.8976 301631.1951 267553.8134 1029580.52 260261.6583 2359996.752 1280301.724 292423.6311 2605607.628 1298136.691 2241817.005 294955.308 455844.0458 2730543.889 1448619.332 250991.3457 730445.4632 238043.406 259261.5372 4202800.636 258715.0287 235716.1 2177468.521 1957711.458 284728.6932 274921.337 240635.7282 2072198.854 903505.3204 445691.0466 312471.9747 25581021.72 25365199.24 7171595.022 1324908.947 C00561;C02040;C02615;C03766;C05658;C12312 Mandelonitrile;Benzaldehyde cyanohydrin;(R)-Mandelonitrile;Hydroxyindole;4-Hydroxyindole;(S)-Mandelonitrile;(S)-Benzaldehyde cyanohydrin;4-Hydroxyphenylacetonitrile;4-Hydroxybenzyl cyanide;Indoxyl;1H-Indol-3-ol;Indolin-2-one M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=NNICRUQPODTGRU-SVGMAFHSNA-N;NA;NA;InChIKey=AYKYOOPFBCOXSL-UHFFFAOYSA-N;InChIKey=PCKPVGOLPKLUHR-UHFFFAOYSA-N;NA 134.0601 18.3 3;3;3;3;3;3 134.0634_223.7 1052716.847 1186523.114 1643265.061 1725382.207 1393029.071 1849371.288 991151.8473 1295163.651 1166660.148 1589236.559 1404985.464 1512335.372 2765789.836 6027718.203 3871826.495 2240838.217 2756550.931 3921359.11 1501466.654 894392.0198 1951502.148 1857508.926 1376814.96 1925268.205 1646325.132 2335394.892 2215994.682 8839485.659 6739265.55 9632962.025 4269684.789 2344994.605 1908865.041 2284640.226 984001.1797 2327824.106 2482996.189 2336693.862 1614327.84 1590451.505 2017331.97 3417906.139 9670270.111 5242662.437 4218727.478 1066952.693 1811017.847 1538398.178 2017317.452 2793290.523 1273903.571 1179482.834 1942224.749 2404837.206 10186312.68 12992910.11 7505752.888 2402402.508 3446685.616 3088737.747 1437869.562 2585509.905 1459382.087 1394005.662 1501077.132 1850759.267 955468.7779 1426685.132 1763213.461 1136318.705 1541333.293 1330280.317 1159739.807 1892759.493 2726914.31 3794330.426 2271015.055 3823054.456 4600114.476 4352236.646 6524852.59 5267215.722 3743801.803 1868743.128 1225846.999 2151853.146 1838767.774 1898619.537 1789578.692 110767.9084 1027456.677 1946946.322 2155548.308 1142815.339 2989388.406 2492508.581 2084629.736 765700.3298 1783515.061 2488894.607 1635237.528 1315967.238 1355260.096 2076933.034 2610110.289 635653.2113 2019493.677 2338840.312 4193514.285 8222129.68 2014031.525 6366329.143 2849771.457 4942639.949 2769911.847 7053266.274 1809220.05 686749.6067 1516506.851 1991541.867 1929270.995 669236.8997 1265757.015 1034868.605 1829798.554 2992150.85 2835999.349 3198774.103 9766187.502 6839797.505 5060637.46 2579652.337 2683880.264 1171229.346 1402352.785 1619163.076 1676731.778 979965.3597 1298250.733 2105639.147 2134404.254 1584501.09 5067759.332 3804818.44 6142468.593 4526301.209 2007036.289 2495357.628 1627211.4 1435098.308 1269866.184 2209011.701 2770177.744 2616270.619 2332577.331 1451992.691 2163430.368 7455575.774 5404873.753 2255723.678 1485328.802 846933.9914 730151.8947 873138.9582 1066712.41 2045312.176 3089302.082 3106233.579 5400742.528 9252838.85 6642691.274 5723322.753 4199773.339 792275.3614 1091615.745 809634.9921 1048151.884 2206849.493 2319557.691 2898099.934 936189.6062 3260876.02 6931792.899 4246231.153 413596.3595 2326895.612 1899970.377 1925885.724 1059511.015 3295416.672 2640116.874 C17241 4-Methylthiobutanaldoxime M+H Multiple NA 134.0634 223.7 3 134.0634_282.3 795551.4306 1153366.704 678243.5607 893122.6283 389462.6473 467734.5997 857133.1566 1193485.365 978163.5967 1578959.291 1026854.549 994206.5645 498424.4326 4869068.858 1814650.835 1744424.93 2267109.099 3108861.837 1561116.656 1122427.072 1601375.759 696021.526 990603.3429 1265827.906 1392603.738 1567208.437 811874.174 6280641.575 4000376.89 4546000.996 4464765.587 675219.3193 706144.7966 2088631.673 586230.4058 1032128.931 1641912.972 1702497.998 1285978.413 1546473.399 707196.4532 3026331.355 4708291.681 3675379.743 3072344.733 1024105.643 915360.628 667620.1357 1048284.586 318992.6204 716087.1905 761316.8777 1004147.427 3019449.174 5197138.419 8833002.185 4424969.852 2702312.272 376131.4756 2601301.348 1069571.171 759960.7923 1981566.451 1091331.416 490654.9454 683821.7878 854128.7941 840540.7179 1185387.465 748185.0475 1881488.34 879363.7927 917529.72 726222.3671 1261368.509 3895389.527 3282614.105 4494756.304 2411675.971 2455442.604 2403960.814 686789.6865 2618053.624 580142.7845 1016775.854 412991.5428 856268.5489 721396.8958 722687.0365 594193.2409 723712.6313 909021.5009 1751098.632 2600923.316 1461672.341 1443215.853 1376121.252 788908.708 1923627.398 0 0 1254801.11 291422.8013 904542.3012 1975587.679 2011808.679 1688766.274 1950846.435 2668997.374 2885725.517 1814881.057 2851230.186 3873107.996 2013654.937 2451403.104 1396796.643 515327.5323 1695674.219 0 875330.4575 2211670.11 0 1102257.603 0 1478805.923 1672719.409 926946.8461 7289438.191 6527740.856 3324413.179 2727802.202 1233528.513 0 1017640.159 625214.6628 1233121.787 0 1964576.165 1067082.765 2580187.003 3731859.319 1885748.829 3163442.242 2510800.902 1192294.548 654642.4073 502252.0825 294175.7441 928003.589 894412.7251 835714.3093 316345.3177 684728.1258 815237.1644 2959895.194 2972168.579 3783702.452 3837281.918 2512002.338 1845132.652 362613.1013 1473713.25 1138809.922 640895.1616 0 2467669.575 1131861.455 1424784.688 1332115.057 4314082.815 5176920.094 2487019.778 1277755.065 1028519.141 2084114.548 1676246.607 1815711.205 282402.9986 2068734.681 2369223.947 727484.8841 1596627.863 6233882.01 3025458.077 4803133.576 2981504.993 973434.3981 250982.0186 1391539.903 634288.4062 103008.4054 C17241 4-Methylthiobutanaldoxime M+H Multiple NA 134.0634 282.3 3 134.0635_10.6 1006425.13 915190.4575 674952.5743 697030.3214 783298.2199 755010.4777 959723.0944 873176.859 917827.6554 1024316.109 1022499.406 909516.764 997465.3796 865812.7715 1857987.444 2734958.127 1672192.827 1837853.981 858117.6337 878923.1289 743091.1376 740599.0925 5732888.625 880681.5155 950759.2699 851632.3576 852912.7584 3201148.308 1172532.184 2554546.897 2027742.673 1143811.275 1046748.08 830476.2037 818595.8256 803059.8879 654476.3468 766766.0753 1018018.767 1076478.437 852355.0659 2571566.705 3144938.761 1776539.384 1787395.034 785749.775 589463.9173 475957.9609 985209.3867 1140002.294 1213588.598 1081140.11 1355304.257 1475736.937 4061092.267 1796906.432 2559301.993 2487391.149 1538813.726 1594763.9 1654795.429 1661797.138 1036245.193 1184863.841 625187.3752 525627.9626 669359.2723 592707.5484 593823.1314 640667.4223 608325.2474 2439708.433 960748.9109 857993.3784 726494.5501 1282682.444 1806847.96 2288228.757 1069226.036 2559179.172 1086789.864 2202471.614 1721499.137 931700.649 622527.4953 479921.5015 854654.5084 680335.738 777733.5058 814614.4861 1105231.049 798044.3471 1010518.189 3614750.371 231901.4857 1473259.898 964260.1935 937745.2091 753858.505 631617.8423 881947.4934 793616.823 816494.1812 754277.5107 715984.2923 884217.9364 886431.9201 1206248.701 1315120.595 4112448.346 920617.4619 1788878.664 2610825.884 2323761.858 243451.6379 2182555.504 1491257.824 712329.7101 646494.6765 646892.3769 797551.571 849630.0781 760396.0597 984082.6274 1073146.913 856777.6768 1316047.024 2258720.805 2707136.128 2683008.144 3061474.721 1085879.716 919305.4058 755880.7403 909310.6986 888483.6278 872608.9919 932766.8528 848424.904 895859.5492 2232834.772 3136049.93 1033074.696 1632422.632 943131.5634 2005074.351 910695.0864 752905.7017 972927.2544 900472.6414 900638.3003 869139.0853 1083094.367 1417458.21 1074189.663 1708748.946 1186915.524 3459013.03 1924777.116 980265.7285 1267404.235 906152.3751 735406.4565 798945.6087 813475.5436 1085212.076 950501.9877 439824.0071 2178299.057 1700511.54 3666447.375 2180011.225 1522583.125 1208862.819 1082870.62 974308.1038 878933.3988 798337.8342 926595.1136 1044193.57 1163949.177 1305081.237 3314802.655 500418.9489 2452136.087 269646.4204 1351070.944 885782.0676 961475.6348 918103.4814 1057953.298 C17241 4-Methylthiobutanaldoxime M+H Unique NA 134.0635 10.6 3 134.081_62.9 3194997.286 4275728.037 2204839.961 1831290.595 11059375.95 8424003.306 2964312.426 6326466.997 4444146.07 8474015.168 4480168.668 16100555.41 20524318.91 7727446.996 1066442.193 7342685.045 2265494.177 490460.7798 10747325.31 4873127.042 4778259.487 11458751.91 11843156.58 15910319.19 9499216.475 11483636.39 2816308.301 17026054.98 7095446.71 23043814.3 5716178.544 6858759.219 7756575.477 6409178.885 635384.2483 8516150.889 24932334.51 15098320.54 479496.1953 15185485.24 8201699.349 11383509.72 4008910.086 6282643.218 7215701.08 7422600.054 1302843.717 1166576.166 2712723.01 5842053.358 3871387.85 4015042.269 2931441.313 4124321.759 3520824.63 4531435.853 4504742.861 2895340.96 3535536.68 8995130.829 3417752.039 10042834.23 6406575.818 8825429.238 3303088.403 9953498.959 2993754.68 6329035.313 25827198.46 20218771.31 2612882.705 9879129.35 2418624.226 2776899.412 20470912.5 10441725.9 3368466.877 3220681.608 6814239.645 11387762.46 5374670.532 2516923.38 9185554.575 19397367.03 3811202.733 22163587.83 10289557.09 8419093.085 5782071.504 9269927.011 7864626.116 9917842.088 5962546.934 6502308.32 3243395.274 4156821.13 5219021.774 3578651.784 2581821.85 2398785.585 1679342.646 1962477.941 4389504.407 3808173.067 12421683.77 1817907.695 7936788.553 2100535.056 2487249.395 25818172.98 4654754.111 2630045.495 15748952.53 2693092.994 3107273.307 6566328.127 2667366.337 7262746.834 3941309.817 2677655.69 1913226.705 1879805.189 3907314.161 14931142.64 10436589.11 15164973.6 5442041.12 18362473.9 11338958.66 18861782.15 16724908.59 16724694.8 16881057.16 2783138.879 20990855.33 7690224.442 6673060.977 5165587.232 2524154.718 15726869.34 9872538.874 8628361.378 2845087.408 2308240.043 3294152.346 4047575.387 2406334.373 2466585.857 1517428.948 2097010.671 3587549.751 2335464.672 2196304.404 2692019.081 10248457.26 12585308.4 8399439.464 3659261.31 3136791.675 15412750.67 13602776.37 23676825.58 3252569.439 2538515.832 2449186.326 15512998.81 2347251.532 1887229.243 2231249.914 20691845.67 7030114.665 5840458.104 1950320.955 11105659.92 13202998.04 19535169.3 9239055.98 2437613.278 10226843.41 8671237.685 15607559.39 16282626.4 8910292.117 8208050.476 15392260.27 9225984.573 6406013.59 2311209.347 2278909.919 3347024.576 5599233.334 C20313 N-Hydroxy-L-valine M+H Unique NA 134.081 62.9 3 134.0908_173.8 2158752.063 1235895.063 2943502.614 1059686.164 828054.3271 1850088.193 1862707.219 2248419.369 2732302.539 2300765.333 2504765.513 2027267.091 3098890.099 1615060.518 2421306.955 3814035.312 2245879.292 3214829.927 2430741.989 3368973.677 4672703.916 1584630.908 0 2284286.807 2652069.622 2240030.409 2904515.909 2957450.603 2755487.9 1988564.308 3069079.134 2094493.782 2200378.643 2205818.534 4447956.333 2385405.091 1296000.253 2197276.654 3537953.928 2383294.377 1761680.74 3914141.691 2319992.299 4131771.384 851772.9754 2705289.785 2997330.848 6286304.755 2056877.945 0 3922069.194 2050368.413 548816.5871 4819070.072 1863365.11 3495082.445 3279260.9 3854361.126 3297175.095 1042211.257 2685189.812 3221772.591 4969344.271 2421409.064 1421428.352 3619660.664 2018909.917 2006558.433 3635280.462 1724133.23 3181588.099 1929101.297 1475863.005 1431073.451 2372632.605 2350083.642 1674972.721 2255267.521 2685514.097 1970643.049 2083343.305 2454347.532 1327817.073 3481051.539 2123437.973 1590863.671 1430998.126 1747312.374 1554820.269 1030385.986 2344601.56 1454661.046 1259037.485 1089046.249 2187387.232 1044171.998 1913396.627 2854138.844 3714087.334 1805811.427 1610616.182 1948616.082 1815219.839 1766058.851 3654400.25 3822199.371 1959727.113 2151050.574 2004991.393 2999732.259 2328979.345 2254490.144 1806138.944 2566219.393 3104795.781 2005420.553 2964229.221 1940769.313 2588097.972 1545585.63 984054.6484 2082031.018 3976537.596 1474983.012 1187360.701 1213347.842 1179353.094 1479109.877 1804585.089 1196838.044 4187290.855 2091664.914 2839490.166 2694121.457 1316564.653 2554178.775 1616095.173 2182848.507 2542958.701 1841755.307 2209815.861 1751716.27 3736689.098 1179626.285 3029433.462 2459178.012 1528341.729 4471562.063 930362.56 1939002.211 2447228.068 1810249.594 2029272.097 2429590.116 2950118.977 2157746.903 1825958.325 1047933.18 1777135.979 1818261.779 4726123.232 2065096.709 3036588.18 2368659.601 3142700.212 1416521.351 3310604.258 1237269.353 2692856.981 1783974.687 1948609.674 1744142.356 1664539.52 1949501.273 2160417.225 1542991.281 4377357.673 4755926.299 2040833.593 1431619.956 1422961.85 1532768.809 3447864.89 2313575.727 2262397.884 1559384.167 1762773.595 2916918.114 2151214.479 794701.8843 2600619.842 - - - - - 134.0908 173.8 4 134.0942_102.8 2284123.062 4046913.706 1480793.568 1427915.43 282542.9867 300779.9299 0 0 0 56754.10615 0 815627.0285 108730.0804 0 0 0 0 0 0 0 0 89174.9657 0 0 179420.309 304125.0723 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1604593.423 220376.3446 249166.59 1410663.609 1391003.272 3687696.706 2083706.484 1018953.305 1016786.944 0 0 0 0 0 0 0 0 0 0 0 0 108314.4671 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239038.8895 0 0 0 0 1888942.473 0 0 0 0 0 182052.6808 688869.9415 648913.5964 1584183.874 2457918.019 998731.5872 906518.8897 0 0 0 0 0 0 1945353.224 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188066.3095 54960.42676 0 0 0 0 0 0 0 0 0 0 0 420968.1411 703939.7673 665453.3507 2123070.878 1311328.02 721043.9619 694136.3842 646717.0774 143263.0782 0 0 468220.2984 0 0 0 0 0 0 0 225635.8742 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294148.1944 0 0 0 0 0 2463725.313 0 0 0 211489.1278 248791.2013 669095.3277 687647.1434 1460529.956 2508802.394 C00077 L-Ornithine;(S)-25-Diaminovaleric acid;(S)-25-Diaminopentanoic acid;(S)-25-Diaminopentanoate M_[+2] Unique InChIKey=AHLPHDHHMVZTML-BYPYZUCNSA-N 134.0942 102.8 1 134.1005_101.2 13391211.35 25920917.96 11171531.85 10879410.99 3105250.919 3005004.871 0 681775.8837 398414.3096 1394701.555 1240991.685 399474.015 1650687.477 596817.6506 847915.8986 722776.5643 927199.6624 0 0 400619.5102 167739.7659 2084666.659 325156.6892 157454.5773 2889002.037 2978658.907 306894.7584 0 568476.3841 355738.0682 287744.9146 264402.2306 1119198.363 307813.1131 438545.3845 24816.62425 264885.8888 422979.9763 20303.40305 380392.9307 609499.204 960803.6926 191480.7442 321063.9015 2635190.874 2659844.885 10323600.59 10185157.89 23695226.79 25254340 14501705.51 14286152.51 869013.7628 868285.3534 397131.7705 135877.0055 513047.2425 317039.2004 652139.9363 521237.9837 333951.0204 903881.0782 3948724.199 1019723.4 842887.359 451792.3469 150853.956 690932.1107 982491.0726 436182.0305 983562.5658 310962.0826 687341.5783 699328.9083 796981.088 377990.163 682434.3455 302389.1069 673626.4655 511465.2447 945616.768 676114.5963 1781979.53 1000294.859 1101699.326 1213779.058 416843.124 1053434.739 498095.2763 1289712.38 460548.7128 198841.1389 2797629.889 2568433.891 10927242.88 11376126.92 20770390.35 23646368.9 13262049.7 13280434.95 421779.4432 379340.4765 0 0 778882.8556 350402.6709 1385093.27 451115.2617 1619773.685 38972.61645 2997886.847 934107.2661 1189874.391 865831.192 53842.59847 132985.8347 0 435310.6546 942462.4702 1009246.456 383651.1584 303677.5532 80440.77517 609069.9546 1224423.626 533131.6726 680936.1171 501839.5196 3813366.792 3355575.32 991461.5969 211653.786 849218.2938 0 762071.8709 0 289775.926 424157.0949 838444.3488 615862.5442 2678916.626 2239206.836 10481037.42 9898785.661 21950592.4 16003657.84 9271503.572 9241631.525 303645.8904 253325.0463 371826.3471 29445.84659 5605356.251 243714.7147 288616.326 257277.9708 522520.3573 334061.5124 101582.6852 609641.4304 1659222.789 1062762.976 1287580.659 1071165.15 389389.7784 712388.2719 376325.92 253110.3053 235325.2182 998182.7926 473121.0939 363159.8771 358539.6805 539975.4577 990591.18 2774996.618 333826.0272 399387.3353 1511819.233 364521.6961 1369252.152 815398.2575 665804.8429 288979.3496 1087026.403 1563032.655 1640683.612 8767281.353 8821667.294 17862994.44 28023268.89 C00077 L-Ornithine;(S)-25-Diaminovaleric acid;(S)-25-Diaminopentanoic acid;(S)-25-Diaminopentanoate M_[+2] Unique InChIKey=AHLPHDHHMVZTML-BYPYZUCNSA-N 134.1005 101.2 1 134.1062_44.1 22351293.67 27943226.28 18256752.84 17652372.93 2941389.566 2962841.169 1635179.94 2578367.361 1615139.047 1982501.376 3079075.769 2984048.673 6778162.35 2207166.458 2918594.485 4845923.73 3260145.878 1998550.722 1565841.965 3536387.621 2509160.806 3043772.641 1905197.644 1656736.022 2544370.699 2897383.701 2132726.548 1461044.144 3567654.693 1493244.271 1423482.287 1728929.853 2161111.761 1949225.763 1732204.565 1137246.101 5259447.345 2489634.582 1500045.759 2501971.151 3451799.593 3582282.553 2043795.819 1944558.145 2539484.047 2563936.513 16442067.7 15807705.17 24403465.61 29223257.98 20923819.56 19685383.83 2066575.534 1927999.276 2616599.717 2079612.144 2693657.4 3595536.817 3486656.494 4024085.474 2882740.925 2979550.167 2884833.829 2648929.777 2642295.951 2446942.064 1858587.474 4397450.338 1760162.923 2625892.323 1655975.031 1272076.453 1477696.824 1507502.912 2238434.654 1369971.714 1745944.059 2543589.456 2945735.231 3185193.204 4626073.566 3099561.495 4738698.291 4368895.698 2084866.077 6742038.177 5221728.466 2107127.291 1766867.135 2890805.943 2146114.639 2530522.226 2298655.255 2204885.358 17533423.89 17149477.59 24513237.57 25847660.28 20046219.28 19651637.4 1189008.34 1113880.373 1139332.796 274454.7419 3434845.138 1726462.967 3444005.726 824386.1735 2957985.158 4241425.485 6064744.961 1079301.445 4062414.268 3123054.909 3968458.941 2377294.435 2651922.312 2357155.789 2500699.608 3091764.102 947679.8846 1027798.297 1129235.377 3868428.49 8069652.632 2884455.884 2247421.719 801238.9813 3991194.37 8591080.26 2287437.861 3537697.597 3637539.208 3806147.638 1855371.217 2010108.189 1596080.382 2553338.56 4400604.805 1327395.903 1985913.164 1892792.879 17383720.12 18256519.33 25530578.84 21517747.96 17678174.13 17273058.8 1343746.19 1492704.696 1795725.204 1654823.271 1151793.885 2113725.581 1711343.311 2236628.209 1625841.177 3312042.789 2236047.548 1845017.398 5055482.961 2339345.559 2512763.718 4863795.311 3948843.434 1942739.483 1733870.983 1429250.694 1473104.424 2990249.945 3451024.196 2714810.834 1307486.873 1453358 1863141.526 5499585.131 2383857.767 2120347.092 4002546.676 2341550.096 2664446.985 4572870.721 2285469.699 494034.9333 3052810.44 2101822.426 2118859.098 17614820.06 17264011.15 21953344.83 24298774.82 C16434 Isoleucine M_[+3] Unique InChIKey=AGPKZVBTJJNPAG-UHFFFAOYNA-N 134.1062 44.1 1 134.1086_44.5 8811383.305 10658466.89 6583755.345 6623360.324 754762.0467 949594.2233 459019.7725 813528.1109 1496526.008 546423.3635 855605.3929 1048630.511 2585716.973 1050764.97 945725.1341 1628991.854 979892.3639 531439.6961 535264.2844 1115663.317 746652.1941 955453.824 595467.3221 1173526.646 817949.1487 832370.4234 1054132.742 365208.8326 1243059.681 7233699.673 1708534.888 469425.2863 637099.8212 653901.8992 1456413.808 1651372.904 1544386.376 735771.9274 457042.2027 798043.1262 1236211.75 1208119.133 648794.0475 618093.1275 816290.8054 723842.9356 6133986.719 6187302.773 9358837.068 11768792.05 8546675.383 8755398.425 750170.8126 868449.8991 979068.452 805292.5663 1220057.959 1527904.211 1322342.887 1823473.452 1195083.902 1081857.333 1201338.123 1098470.945 1138492.679 1070309.649 629685.5756 1704998.407 886872.9867 1077737.023 712773.0997 959699.3151 613522.2783 599192.2489 716519.2299 582337.691 537404.8924 916584.6441 978902.7744 1448012.145 1686824.917 1077417.347 1771271.171 1574325.945 925975.0591 2690894.658 1815309.829 742853.314 615505.6509 1045992.679 795493.3645 868400.5851 893697.3458 874879.7466 6722865.839 6682507.991 10498999.25 10081244.77 8170083.74 8175820.922 381237.3722 374628.5367 1576088.09 0 1876225.17 539930.5079 1072236.418 630395.2482 1094305.286 4216081.371 2453966.644 609021.8698 1541352.247 1366923.49 1346754.789 918527.5405 818228.9419 800150.5697 932836.4681 948492.936 284857.8376 203818.6395 320673.1119 1187981.535 3137776.717 1009962.394 700168.1024 151365.4421 1134355.514 0 676534.0225 1158520.502 1361978.809 1321416.013 1082415.367 833448.6175 410762.1143 808205.4046 1700580.152 459490.7529 714897.4124 691218.4467 7184574.752 6957651.291 10060178.83 8591638.147 6564789.164 6586582.377 360377.1472 593952.3739 610789.8403 764533.5186 296516.2761 586520.1443 561620.3089 656117.3879 841480.7997 4363052.091 678652.3147 1547685.555 1798862.992 723452.9594 2508000.457 0 0 764107.8668 1202751.562 377280.129 388151.3233 885826.807 1096154.776 777410.0807 314921.7452 426944.0042 393778.5035 1991352.101 765847.7979 525441.4953 892776.6048 661529.3598 651681.7945 1351197.623 564297.7063 0 1124756.829 643188.2149 686465.3279 6598959.235 6369330.022 8944868.38 9122225.011 C16434 Isoleucine M_[+3] Unique InChIKey=AGPKZVBTJJNPAG-UHFFFAOYNA-N 134.1086 44.5 1 134.1176_178.4 4767511.419 50511958.83 48021518.31 38238693.83 7405333.163 36428099.69 16910009.15 49746419.85 5781180.706 55372169.69 37460547.35 64246493.86 51093230.7 57318499.47 12615270.75 24783293.34 59472824.12 41023224.12 30729531.14 35209632.27 25771186.01 58613277.22 37568235.39 34821578.21 7612144.518 7069463.062 42350701.97 25558286.2 38814897.93 16625448.19 36937703.41 33906045.36 11630961.95 17218890.31 65560460.42 47535353.63 83092951.09 42936982.67 40855772.44 10718672.3 37916852.19 8608210.965 29296940.43 5883206.216 21075681.49 9691653.396 28000142.29 80101936.14 33543953.24 31455210.57 26941077.68 115567403.1 35853623.16 28307174.83 43206743.7 48187606.45 15092031.14 31889873.04 57170540.37 27888840.67 17323033.78 51249542.65 21434640.56 21260238.6 64774729.89 13580464.58 29336530.19 31811840.87 15518462.72 16076822.05 15642145.93 11504789.92 33980168.44 19727008.37 37726356.56 30623791.57 30028815 37609452.72 24917959.41 29499446.25 29489797.97 11368635.26 36347260.88 21377967.89 56126617.87 74373847.61 38476738.27 34343355.18 13123399.04 70687147.14 32610278.27 24026922.69 6958846.007 4879829.292 42315971.55 54645983.62 150286920.1 27473780.35 11081556.17 110705107.4 70018262.26 21871411.8 84660178.47 55420124.43 43584391.72 17696358.71 27874379.1 49387069.19 45275967.33 39315734.22 49445241.98 5560955.422 46075439.99 55732213.67 0 15486164.43 9431162.129 37614357.31 52702398.97 37289459.95 0 23663979.86 58256964.34 48312122.31 22770827.85 37498926.92 60018147.43 27167803.17 26301376.34 65563098.45 25462930.93 10428023.33 72680152.6 49648018.22 64648015.58 28393951.16 54701689.23 29609863.73 58218485.6 46473947.76 31768620.78 41484900.05 45905426.35 64813524 36366790.1 48165341.02 51923493.47 31339704.03 61841595.95 42667407.95 11927549.42 25961699.6 77052385.55 18163803.1 16295206.81 18919067.13 12900374.74 35731084.9 39598979.11 30436586.04 37655511.01 6979296.524 8706396.711 16886874.56 47668999.78 65690700.41 17610815.18 16667509.94 27318284.21 2549158.236 18702580.32 72640687.35 15326303.21 26114709.97 15782598.94 41202469.09 73394602.83 32982045.81 50986602.17 35303774.53 41930529.27 18619338.07 30343714.81 18969871.86 36633083.41 84393991.01 3202497.75 17840379.45 34215121.31 49720107.04 124036926.2 - - - - - 134.1176 178.4 4 134.5128_110.2 787176.6578 2054544.099 1702868.721 2712937.66 3019597.882 3976449.126 2078627.377 2553899.155 2396899.79 7100437.561 3716167.238 3336141.501 5070799.755 6704186.5 1504136.193 5131838.474 2654856.403 2563163.083 4299306.304 2161035.493 2110384.699 6301850.545 2280377.774 2985956.716 3968825.706 3447402.546 2383335.033 2338522.127 2957047.538 2601826.042 2483238.472 1600876.006 1263414.692 1561109.104 5311374.03 3247619.389 4114405.592 3243211.197 2382707.492 1210873.45 5545692.71 2843256.766 3389023.66 3317832.038 1885956.143 4762519.568 1804818.149 3846677.59 916759.6386 931636.8001 1535409.618 7120151.019 2068640.896 3102545.666 3175244.192 1348242.506 2327050.186 2201208.165 4378417.403 1761485.19 3905077.135 3699640.555 2022637.386 10052455.73 4465389.535 2596622.759 1980066.284 4483322.204 4202945.812 3131143.776 3024433.699 2984270.295 1096019.665 1052792.063 2248545.353 3812304.462 1988263.189 989527.0961 1772203.119 2383724.705 1080643.012 1464679.2 1688657.83 5518819.911 2931906.17 3946468.644 3911473.338 2709347.505 2262367.64 5026755.079 2036938.031 3350018.724 3515342.996 2899867.698 1462250.031 0 1416887.115 0 0 0 482442.0813 129411.8438 5856849.963 2670706.915 4331919.828 1810570.006 2619743.419 4052427.168 4270003.537 2039849.435 2803693.712 685549.3759 3980181.441 2329377.503 584270.3193 1359143.356 2110729.582 2728783.852 4762360.064 3500099.051 129799.2647 0 4272231.99 2997764.314 6507773.789 7661529.251 2720063.978 2914462.569 6337685.746 4272059.951 3663877.541 3461902.57 7438750.628 2844418.483 5753825.948 2560154.781 2910665.666 3435208.512 5535535.956 5520556.576 3609563.1 3162453.042 0 0 0 853161.2173 343307.458 442181.4668 389959.9145 337801.5686 6030061.829 1280471.209 1064206.305 2595830.008 4337926.654 4759525.792 2470012.581 2569927.849 975835.5016 3939734.304 6621394.713 7483905.619 6548518.951 4378560.263 3304397.416 4737418.934 2516656.269 453765.7557 1508233.448 4291791.539 2970558.939 2313783.792 823912.7784 3924085.083 5888153.833 7013879.498 5354356.944 2798121.572 8352023.801 3783008.998 4882549.721 4265572.983 2478889.594 1084126.883 2125420.265 1729517.59 3453904.051 322166.9618 321031.0753 424668.9389 338484.4158 - - - - - 134.5128 110.2 4 134.5523_111.8 3124110.629 4139393.664 4496436.115 4743130.728 42140671.5 44141355.47 5113073.197 9759188.313 14244517.05 25368449.38 22237086.02 15319102.99 19223264.34 21454863.17 8870939.141 26285432.89 15474619.51 8773460.212 13975231.34 11328312.77 23296858.15 41992411.05 15982205.69 12342536.53 51684636.45 57741556.28 13385679.76 18196992.78 24061693.71 18200500.83 17767486.28 17862195.9 27603772.25 19388685.88 26588198.52 27691940.82 28692786.18 26646344.73 13961036.93 18843792.72 18689332.16 39897418.59 37677780.1 29315906.16 60984650.1 60724729.57 8151087.38 8437799.385 8579830.4 6993327.081 13516789.91 14315619.7 14620059.21 13895700.32 16766406.4 9069155.075 11546341.44 13465483.05 13473431.28 15375612.27 6912429.753 10413055.57 24047116.75 9937981.109 15857279.73 10816138.28 12096473.38 20416075.83 15972936.12 17633280.1 16212491.54 22965353.55 15907616.51 15172778.22 19186805.76 37145972.93 19517714.66 12627262.94 18080231.66 21467629.32 15042817.44 20295958.07 32862456.95 38171755.39 23942893.79 34587596.49 24991108.17 24046560.04 26126390.1 58136412.32 24602997.22 34232171.08 75771135.19 72293931.85 20725021.54 19058293.18 10311821.98 0 2622678.838 2355168.777 7544142.847 7341122.256 22624002.78 6666707.044 22860552.65 15855471.56 15394920.38 19642612.16 22242397.79 19224071.76 21304634.17 11300975.62 40636266.4 23317201.48 10142879.8 16899238.81 12155444.68 21903463.26 24300428.9 18794576.6 6840951.622 6059110.227 26579039.28 20350180.73 31609650.48 39631077.68 20319293.1 34899573.61 43404995.36 33538773.6 44491645.91 26475815.52 37983297.93 21676407.28 50914848.26 23379236.04 22318228.95 32539404.35 39291706.89 50090260.56 54234969.55 51323344.77 3836518.417 2773888.987 618228.5119 1991707.515 2263812.514 2130217.076 6110910.847 6342726.584 29415533.54 5807632.915 8946456.767 7759536.643 28332389.57 34993514.58 23716309.43 29165854.78 15425259.95 22454981.01 43229167.85 46596420.04 37799635.83 32560323.33 23289426.37 35989859.83 19730711.35 6981048.346 6350095.537 40946867.37 38280972.72 27840357.89 8824598.721 30564286.47 46321102.49 48400140 41245095.57 21292301.42 45975364.76 33645763.92 37399827.29 30157297.8 24587658.14 21665273.95 29300034.26 31778566.88 31090276 2960835.514 2511576.474 3477998.062 3133110.821 - - - - - 134.5523 111.8 4 134.8867_226.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388690.6741 243681.7006 0 0 0 0 0 0 0 914220.9283 1713654.79 0 0 423134.0207 563260.9525 429037.464 476061.3208 582627.8203 685983.933 789431.7565 801675.7475 487027.1022 699494.6485 0 1651756.547 345828.3525 544895.135 544392.4986 400763.6645 0 0 467929.9623 694369.6497 385856.005 571611.201 271768.3705 0 392672.6723 692106.0974 285753.6856 405356.47 584320.1643 0 0 502299.0717 489981.104 290913.8149 460541.9179 710115.2053 386833.5786 349127.0723 698814.333 359404.4311 378086.7609 449703.6534 259827.3801 480878.4211 535982.9674 619762.7729 0 829716.4448 396128.5131 205097.0495 0 692341.7052 690109.9814 1007420.824 367881.4855 692786.3755 602138.7598 0 0 0 558719.685 685272.0992 691546.7874 605568.6747 250402.2519 870645.8778 438907.0953 628390.1203 274648.8751 545109.3328 72935.32463 176896.0704 791231.5355 0 652601.3931 0 0 382053.2572 0 539849.5719 0 463963.9859 1508192.805 438220.5542 306591.6429 199482.8548 466503.1647 817711.2779 221912.6558 0 467572.9781 326799.2553 439201.9917 510295.9572 299904.3539 415022.2896 491819.9315 551828.1613 1277197.586 395479.0152 514869.5523 591628.8322 229068.0583 566733.904 452104.8371 0 0 341137.5317 444854.4315 0 0 0 0 293247.4107 671179.6806 652605.291 664906.0289 779441.9779 0 440089.6825 494075.0886 467188.9465 420452.3066 541969.1441 0 344686.9942 0 583667.0914 0 299123.6722 810726.6273 491567.464 489933.6391 366378.7009 234693.9835 464258.0291 648000.8752 0 542045.868 - - - - - 134.8867 226.4 4 134.9539_143.2 0 0 0 0 386359.2338 979688.5732 600254.9657 368701.1444 591519.9553 764426.7643 872113.9439 539463.2826 782947.9593 647227.1709 382679.33 474339.6714 908997.7584 258050.8911 776395.7097 521583.0024 428462.0206 996269.5659 807213.0525 705921.7955 1128835.905 858218.0219 377001.2955 514340.1095 595869.0769 962111.5571 723777.476 487617.1622 1104266.093 589762.0024 967730.3406 398191.955 861845.8166 657032.9296 511632.5552 801854.2852 684627.1825 906425.238 1149176.156 746422.9566 352845.9752 1113493.627 0 0 0 0 0 0 606900.0796 340623.7079 1047011.973 468242.9143 659186.5416 576065.7618 689658.742 461952.666 1006995.491 903502.0696 794861.8323 740001.7341 565964.8331 672880.3323 810123.2762 930449.9044 744870.9115 882246.7383 661888.0377 930987.8291 840681.782 895304.8829 696204.2534 592963.8119 470501.924 385953.6803 520922.0887 258297.0292 1183052.578 476195.7975 535027.7708 1105235.699 446166.9968 543260.5757 466646.9493 760613.6564 679585.6685 312859.3966 696740.3515 542050.4734 537024.6678 557841.1658 0 0 0 0 0 0 189239.0466 383893.0253 1070953.876 591876.7943 1171635.334 321438.1393 236844.3207 805511 635620.9305 761510.8231 557162.3836 1209562.943 522459.17 977824.1248 322837.7785 834620.8822 413257.4552 549064.2579 599190.7488 787095.4808 679496.073 641477.3941 437425.678 598662.6183 878710.2628 339696.5257 622242.2462 614883.5032 642065.6158 604833.3475 1109755.98 582857.1462 598908.2083 386904.3023 938450.222 522613.3169 677218.9533 242298.8079 438447.228 423499.8281 499259.1242 681457.0608 0 0 0 0 83997.23218 89962.38116 215333.1412 452674.7587 706393.0711 394302.387 1080494.322 377912.2006 860983.2638 1192808.408 544453.892 816440.9149 412806.2341 505185.7371 768129.3115 533909.3589 770413.2215 1486092.972 977065.9624 562893.8154 618013.7836 646786.5528 1017630.582 419617.4899 834168.2006 303861.4771 268181.0847 618236.0713 955045.0223 877807.4252 641476.0605 773911.6834 699888.9065 748548.0755 492656.9969 585345.8395 873880.1279 536326.2561 683098.1525 304001.21 395214.3449 0 0 0 290645.6366 - - - - - 134.9539 143.2 4 134.9539_284.1 379591.2617 0 132898.6094 0 619679.8637 678715.3928 1429157.44 1163778.514 823058.1241 1085197.773 1148361.348 1451586.008 721139.2151 1101445.589 796557.5722 426607.8307 626501.6059 682626.1323 643989.3522 1091459.277 1211148.688 1050410.527 1190475.284 762607.1475 926567.6113 1141224.191 1330536.441 769032.981 692778.831 860723.8414 391231.1575 712776.9136 731457.5293 1022694.346 1080202.046 799949.0914 1230291.69 699121.0852 787477.7745 1134983.517 1041910.898 470473.0745 811622.5475 775487.36 416251.7129 765414.126 397670.1065 0 0 423729.5852 109993.999 0 652819.0711 1219891.598 875526.4755 738455.326 749042.6336 1036395.329 1243556.057 1313460.811 1153264.825 1143474.252 1288373.249 1111539.228 812380.4831 1075396.634 941047.4322 981034.9837 1182009.785 1194483.623 1212118.846 844932.8883 631772.6212 422583.1316 884503.512 1077923.208 884820.0176 755543.1115 941658.9523 329342.9274 912151.6435 593963.8786 721246.018 971574.2016 1002271.337 1034228.243 951906.7001 828220.6113 1316686.043 1093793.424 1102860.723 940680.5202 732828.1691 913079.2784 290566.889 0 0 68733.97495 0 167396.6737 964049.7499 849718.481 1131688.987 1220019.383 1004249.447 1204935.839 891036.2791 1046115.473 953686.1591 706607.8122 398140.1549 432302.2622 534906.2581 656139.7658 863187.6463 708872.7446 791448.1263 1066161.01 657481.4087 1240402.988 330062.702 1019597.069 934076.2917 1191791.753 1150164.224 824617.284 760495.0996 597094.4933 778006.5101 546663.8351 811371.6602 1049240.332 1230317.25 1166649.626 1480171.762 958696.5595 1160682.483 979065.6023 938244.4757 796974.8762 680735.2394 749378.2368 0 0 0 332702.4556 225407.3086 360490.2738 732904.5784 659774.0306 1015986.864 1334437.258 491297.2684 1021050.022 1162315.614 980567.3109 971526.2848 634360.9881 790650.7938 1146946.786 1208969.325 1384891.948 624594.4389 1546368.945 1583367.454 1096465.668 1198892.693 579999.6077 782122.109 336079.7148 697818.0115 614513.2262 453099.3032 526034.2874 1172950.748 1029748.195 1334971.446 1477901.266 895725.8542 891708.5208 884723.9071 1036750.78 893474.9354 661241.2857 516057.0229 597654.9437 962822.8261 148366.8993 153458.9512 163257.9182 359079.0449 - - - - - 134.9539 284.1 4 134.9634_233.5 1064732.043 0 0 0 0 0 0 0 371549.2989 0 0 0 0 0 0 0 0 0 1343162.175 880356.3986 573167.314 0 0 0 0 0 349409.671 470358.4149 405849.4665 0 296117.7451 0 0 414072.0956 477888.9547 467341.2813 0 0 811123.6771 248621.9974 416531.4114 0 0 0 1080569.343 0 392751.5165 1174847.777 475861.7025 432645.8449 737948.2687 861753.6971 568374.6965 1122695.773 358130.5715 464288.4985 580740.7413 947176.8119 646618.89 983010.45 867729.0905 662039.1208 664670.3678 0 1295099.34 807801.6118 393664.6478 722075.8148 590550.1895 258639.3345 653908.7068 464928.4277 825743.8744 302677.3169 611381.9751 139480.4741 559758.4547 443590.8916 625076.8453 468213.0459 148800.2541 0 268615.6059 293008.2882 461328.8857 432497.0242 768805.5326 158004.8179 474725.1542 0 317033.7193 573752.8866 0 391179.5812 207592.8545 520021.8722 496665.6545 268517.3695 240908.6751 281665.2974 360700.9075 295635.0319 0 805473.6654 366569.3491 204848.3696 277604.6349 589759.7011 451610.45 677958.7965 505941.7826 1087172.785 381152.2627 659732.9639 640713.1743 669068.921 619027.6434 419445.6639 488925.2076 663572.2957 975126.8861 506804.1421 617980.5974 202484.0878 163432.1523 124036.7387 731305.3782 817730.4072 494971.9841 415516.6761 254074.6809 525663.186 1453610.325 1233838.874 602545.0961 589838.8525 369553.6503 590711.9609 636516.684 577413.5476 201567.9836 426117.59 263329.0437 345885.9142 641867.2213 622253.9777 450463.6994 267446.0494 793247.7857 750313.5877 574858.4339 1367387.432 153840.4691 896042.7644 388896.6505 311495.7824 401622.9645 0 836201.0481 582878.4768 0 0 0 0 0 281296.3715 480315.9785 660784.8176 727663.4338 632507.7386 262457.2538 606089.4433 868410.4345 145951.2294 306151.3819 0 0 614538.7012 625804.7313 397178.0352 0 320568.6066 570405.0316 1146585.104 614729.8752 407690.2253 94432.99854 387354.0188 678587.3058 566868.0468 351409.0596 - - - - - 134.9634 233.5 4 134.9916_152.4 0 2217877.559 6222168.887 11292311.63 3526257.489 4001329.283 0 2775021.119 3082792.698 3419770.788 3392721.232 2404667.421 3696201.522 3298618.362 2449158.014 2618112.253 3645275.793 2936137.769 3101063.495 3112578.668 3334128.304 2844254.007 3577939.833 2873465.38 3386921.153 3457131.784 3091934.227 2993549.794 3171104.58 3068292.925 2888007.011 3117375.423 3202604.612 3176906.561 3132640.901 3233031.981 3324235.234 3056659.155 2526377.531 2665185.146 2549691.58 2933844.67 2823728.798 2881114.397 3410260.359 3229360.529 13552127.35 13213322.52 15069850.98 11173156.95 11441930.17 11556360.8 2672896.692 2954004.154 2656415.76 2184891.535 1898866.035 2358462.795 2278272.474 2387437.011 2606098.849 1832784.488 2045092.637 2707091.43 4502649.637 5175454.35 3519017.588 3462591.666 3472642.448 3787041.478 4216414.937 4154024.366 3111753.278 2564813.633 2906967.158 3549796.308 2329163.156 1914236.127 2532549.103 2523640.358 2637479.479 2627650.743 3134490.028 3411614.124 2425308.35 4725433.696 2626217.539 2880923.578 3030591.584 3839712.808 2711736.957 2678553.659 3467977.04 3045720.055 11276452.26 10998517.67 11093470.67 8156250.988 10472913.16 10191987.44 1640382.733 2056342.117 2689669.959 1877631.423 3337544.337 2814128.568 2468349.949 3362583.798 2157974.931 2132500.026 2584331.016 2262461.941 2346588.077 2357672.934 1800327.56 2979549.486 2059955.424 2033724.81 2320726.813 1845888.27 1617676.976 1585291.835 3258637.205 3289844.802 14185248.17 3273172.077 2299304.06 3395638.628 5957470.576 9199068.768 3098261.309 3837180.807 7144473.626 4488692.305 6582328.653 3103973.589 3400867.353 3507992.781 3797843.635 3562627.824 2335551.333 1939564.033 9407929.553 8187560.642 8604891.479 9904130.697 11619740.94 11532672.7 2338848.633 2507534.084 3299893.412 2715256.665 2494438.494 2131478.064 3447571.577 3297571.278 2796947.317 2780116.598 2657915.317 2988270.726 3202401.057 2983122.604 2444274.376 2513512.572 2013853.693 3132348.858 2669721.213 2770183.023 2459383.853 2407212.698 3211372.595 2104194.315 2337249.168 2240424.684 2775398.502 7820035.914 2952118.57 2530711.666 6252710.814 3797378.192 3126927.12 4188094.637 3003396.947 2354016.715 2309479.834 2946865.035 3104353.095 11317882.11 11001574.43 11517294.17 2822181.406 - - - - - 134.9916 152.4 4 135.0029_45.1 29631325.4 56448174.13 26670172.53 24055522 35146960.83 39484787.45 22508507.81 55335713.38 34966558.71 48547801.27 70810511.13 65781451.83 44567175.48 50605352.62 52153025.8 92395462.93 109092619.8 71597298.53 77520216.91 63332502.65 81215588.64 59816275.06 30668271.5 44781071.82 42829448.73 43102738.34 35351808.7 71071603.73 58437898.4 38338556.15 39352395.23 43122746 58395056.07 57438131.22 50784155.03 39642787.31 58123739.17 49200693.39 37232395.03 36897812.23 37427639.79 48514460.28 86663261.37 59736796.52 49061860.53 39463993.15 26954988.49 26532758 53175294.16 80792974.83 46683529.58 40738349.53 37030278.49 44729699.24 65429170.99 78005138.01 76767592.06 60477422.99 33537457.18 87799205.03 72674307.26 57735992.21 75178156.51 71243865.8 48295815.17 27079198.89 44946791.77 57500522.61 47688064.36 42627291.69 35453796.73 36844176.84 21699384.45 22071972.6 33097532.48 62725805.91 49531763.89 41733698.73 45146459.3 35284522.72 39271220.03 44227369.58 58639068.83 44952055.68 54183166.52 48535402.4 46351459.06 37054452.48 41929269.29 53982782.41 43903013.13 69665870.03 48848086.5 39641120.73 27319856.84 23591187.59 62439727.65 37086076.8 35213476.16 32733595 32258814.71 29207950.88 54751930.87 42721587.68 48718956.72 37894960.57 41036409 37450083.08 42269841.91 40991569.04 66168847.03 59538384.91 48091103.19 74937142.51 45437296.51 50521188.65 48871858.31 55316722.79 48523160.09 49895192.97 27961241.36 26921668.88 48330136.14 49127771.67 127173162.8 88163461 42996581.71 52708116.81 66162989.97 102180197 60679127.65 59332731.45 56641948.8 43090706.14 51507421.09 47178890.04 51279188.83 47497046.27 51919872.81 39365145.55 38254922.26 35788175.08 29211679.25 29509515.58 41548770.06 39954171.6 31791048.32 30961101.41 28030486.28 27454414.57 64131812.55 24405962.25 31166459.52 28369568.96 45979076.4 34265789.26 31760566.01 54594619.93 81009958.13 55052088.71 48143847.31 63352837.54 50668644.22 53935325.25 50615283.08 52445409.93 69260069.09 26043183.12 31845634.23 56837749.65 109224482.6 61544845.28 44765774.8 82721698.88 79674948.68 53546054.74 78977623.56 47992080.21 42725560.35 68756316.63 52683132.98 52495145.79 53998326.21 54225641.58 45322201.63 42776882.34 37639495.06 28985697.58 31558142.89 51468438.8 44705922.12 C05571;C06607 Thiourocanic acid;Diethylthiophosphoric acid;DETP M+H-2H2O;M+H-2H2O Multiple NA;InChIKey=PKUWKAXTAVNIJR-UHFFFAOYSA-N 135.0029 45.1 4;4 135.0222_66.8 2891201.373 4853846.693 2800366.988 2993536.497 0 7531494.195 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2832608.413 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10154924.12 2674687.211 2683306.276 4733166.424 4075605.13 1105818.629 1202554.39 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4224947.07 946080.225 948935.8794 3716286.273 3760432.027 2383112.616 2450302.993 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 683509.4612 0 0 0 0 9314230.095 0 0 0 0 0 0 0 0 0 0 0 0 2478710.094 2470405.3 3989049.949 3038081.458 2383314.282 2390046.475 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3370871.349 2251193.829 2436705.244 2988263.926 2729462.123 C16485 4-Fluorophenol M+Na Unique NA 135.0222 66.8 4 135.0276_51.7 882013.0474 2654218.489 563041.8446 531644.0219 0 1733165.314 2763723.48 0 3731739.204 0 0 401768.0128 737759.5799 0 0 0 0 0 0 3941104.109 0 0 172829.4215 1883707.725 0 0 158350.0188 0 0 0 3743537.854 0 0 0 2894687.999 0 3891958.55 171925.9402 0 4175368.907 0 0 0 0 0 246172.6056 515760.3366 486943.2337 3920481.798 267216.6238 205456.4024 261701.0595 0 0 3138220.11 0 0 0 0 315705.9319 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4013169.534 0 3654581.339 3336999.583 0 0 0 0 0 0 5771693.286 172796.815 151717.5327 1677943.063 787220.6685 777285.8783 1472174.977 0 1359835.288 916314.7229 0 1307140.755 0 3251750.392 0 0 0 370816.789 0 0 0 0 0 0 0 0 2745819.438 0 469214.7739 0 4404556.938 760896.7788 0 4156644.834 0 257673.2899 1505835.659 0 0 581364.749 0 3434218.487 0 0 0 0 0 0 413294.6592 634182.9111 732847.0345 1221316.468 801414.292 934899.9011 788554.2337 3929060.338 0 0 0 0 0 0 0 0 0 0 0 0 146058.2603 0 0 0 0 0 0 0 0 0 0 0 0 0 2136552.017 0 0 0 0 1049916.945 217867.0276 0 0 0 2329474.413 364995.6914 760662.8763 789759.9472 2023487.549 1274158.665 C00149;C00497;C00711;C03064 (S)-Malate;L-Malate;L-Apple acid;L-Malic acid;L-2-Hydroxybutanedioic acid;Malate;Malic acid;(R)-Malate;D-Malate;D-Malic acid;Malate;Malic acid;2-Hydroxybutanedioic acid;3-Dehydro-L-threonate M+H;M+H;M+H;M+H Multiple InChIKey=BJEPYKJPYRNKOW-REOHCLBHSA-N;InChIKey=BJEPYKJPYRNKOW-UWTATZPHSA-N;InChIKey=BJEPYKJPYRNKOW-UHFFFAOYSA-N;NA 135.0276 51.7 3;3;3;3 135.044_269.4 653489.5404 911006.9498 628400.9637 1125120.334 743056.6944 791257.2243 486440.1214 586146.5446 403974.3437 524068.3113 740768.3091 525396.8051 554077.9006 852476.2058 451997.7083 896115.4671 653406.3711 451518.6238 899070.4369 513639.9181 832375.3248 535032.8756 583481.683 611734.8751 552574.21 865216.6063 563611.3629 502897.7946 661193.0327 1116034.706 1037582.707 477272.3086 841404.3581 614734.6284 918872.1054 750277.4112 384354.0236 953482.0874 868230.6312 492140.1692 705004.538 555496.6995 482541.9924 309269.3957 724080.567 531559.6973 687843.3709 694319.9933 703675.5521 651256.8106 1178743.691 501379.3999 684251.2414 1048877.67 1077939.729 596547.3138 794332.5944 697453.0104 706629.0301 832183.7211 674438.2958 456082.4537 543537.497 1135440.726 837960.744 647550.7959 631146.9576 268642.7674 522255.1627 856624.1613 235753.7037 734390.3501 439043.5062 538642.6509 425043.4907 565802.6519 641375.9215 774848.4038 611952.3448 641322.1479 727786.014 348790.0584 781642.0374 758374.8052 619487.908 646735.4727 610331.1451 484552.2765 530036.3402 785342.9654 611836.0777 608590.0449 774356.8119 774680.1798 747037.6703 978024.1191 572275.4609 723764.957 777553.4934 807180.3366 404769.9172 508562.5551 764032.9965 890627.4524 520819.6898 495893.719 567298.8977 750971.5878 819078.8086 574075.2317 604380.7082 824264.8539 508301.2747 818773.1845 846122.8457 684571.6014 506223.2048 496804.0702 432799.9506 620925.2751 558800.5481 700633.604 543542.3847 687287.8736 784701.5323 988398.0348 605294.1025 546276.4814 1038168.679 463383.6625 653490.9787 685765.4048 675546.3437 793054.2431 228234.3975 617606.4496 775552.3729 660446.8614 693436.4391 794867.1201 630452.878 458464.9839 985128.3352 896975.9996 545147.8894 943890.1418 710439.6139 437280.7496 473494.4696 582511.1731 1051615.072 716811.5422 579818.4568 964069.4368 899244.1664 844713.7823 692002.6648 895859.9107 457087.2801 485570.2088 731245.7404 422332.859 779730.5139 322565.3961 81390.03136 851480.3089 1008810.687 661432.4145 579363.5175 713744.8706 461233.7378 607600.3185 639785.087 919659.6645 712966.3925 562411.6712 517074.5534 857463.1967 574471.9281 499490.3177 830081.888 661673.7785 719691.6332 698310.2824 555040.5438 469801.3633 871938.2839 437809.1301 644494.0656 332438.2923 842822.1719 C00858;C05576;C06720;C06729;C06731;C07123;C10414;C11621;C12125;C15110;C15203;C16804;C19495 Formononetin;34-Dihydroxyphenylethyleneglycol;16-Dihydroxy-5-methylcyclohexa-24-dienecarboxylate;12-Dihydroxy-3-methylcyclohexa-35-dienecarboxylate;cis-12-Dihydroxy-4-methylcyclohexa-35-diene-1-carboxylate;4-Methylcyclohexa-35-diene-12-cis-diol-1-carboxylic acid;12-Dihydroxy-6-methylcyclohexa-35-dienecarboxylate;2-Hydroxy-6-oxo-octa-24-dienoate;Dalbergin;Tectochrysin;Techtochrysin;Isoformononetin;4-Hydroxy-7-methoxyisoflavone;1-6-Hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-3-ylethanone;6-Hydroxy-2-(4-hydroxyphenyl)-3-benzofuranyl methyl ketone;6-Hydroxy-2-methoxyflavone;6-Hydroxy-2-(2-methoxyphenyl)-4H-1-benzopyran-4-one;Penicillic acid;Penicillic acid;3-Methoxy-5-methyl-4-oxo-25-hexadienoic acid M+2H;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+2H;M+2H;M+2H;M+2H;M+2H;M+H-2H2O;M+H-2H2O Multiple InChIKey=HKQYGTCOTHHOMP-UHFFFAOYSA-N;InChIKey=MTVWFVDWRVYDOR-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;InChIKey=LNIQZRIHAMVRJA-UHFFFAOYSA-N;NA;NA;NA;NA 135.044 269.4 4;4;4;4;4;4;4;4;4;4;4;4;4 135.0441_12.8 270712.9996 1141693.447 1778460.158 1966594.638 187682.3804 103443.0641 132375.9822 159218.3903 152567.194 163986.9457 162737.4901 153804.0145 134834.9501 160131.5873 137894.0887 180288.5619 179216.8138 163172.1808 156788.5648 139067.9371 103359.3051 175358.1947 95356.14519 157078.7663 118629.5243 116969.833 132903.3988 156136.223 160191.0949 135522.7519 158022.5322 152062.6022 187851.9363 95757.61765 125153.9613 165388.8387 138412.1309 137537.247 143751.7146 115619.296 135223.3798 158837.9085 158084.4854 144803.2872 242980.4231 106802.5938 656581.0231 1287526.587 1465176.114 913557.6571 3198173.012 1196446.08 113832.5944 110270.5076 264278.0283 212558.8753 225337.479 297950.7208 262932.4645 237991.4777 293151.94 268627.2955 147922.9049 448899.678 287090.9489 237286.8003 209392.2924 221352.6708 334164.8447 210185.8519 189688.5429 240917.7814 149395.6254 260857.5574 220015.1872 203397.2187 232340.8751 211593.5056 203476.3195 201506.8801 263032.4037 233757.0343 206636.098 204316.2337 213570.1746 272222.1283 223741.8547 118665.8223 165929.8151 204862.2842 210129.2906 189404.4605 140272.6686 186427.1241 0 0 1123516.223 3582386.131 0 0 183432.3697 0 287772.6412 294665.3088 296161.3141 237864.7184 306524.122 411773.4397 257599.2656 480516.8661 334684.5522 451548.2169 361629.453 231363.757 340681.377 381268.3743 356644.1022 336780.32 370547.8695 314647.9232 284927.0702 0 263859.7619 357678.7826 272134.804 336578.6654 261383.891 431236.3133 438896.7889 282612.8431 290835.071 316666.8702 313884.9164 256313.7173 288646.8781 293271.7312 269333.245 280609.9004 309257.6626 315123.6521 546627.9791 262716.252 0 0 0 935411.0943 11709.97436 1834876.751 131809.3501 256209.7906 171598.3363 250183.044 223388.7436 228000.7815 205506.5726 255363.0094 293499.3121 340041.1356 287023.3821 276880.2566 215574.5098 212686.6937 230325.5367 218773.7857 170811.4137 247213.4697 292878.3392 158317.4968 140916.1419 273374.1441 245982.2303 285781.9229 657255.6161 258346.21 170232.2932 211556.1921 263349.0327 266437.351 178615.9143 207970.9981 195257.5994 226005.0057 279617.9393 252792.9796 244081.3524 197598.9009 197945.8866 994597.2113 13311.55892 1268372.786 43230.1902 C00858;C05576;C06720;C06729;C06731;C07123;C10414;C11621;C12125;C15110;C15203;C16804;C19495 Formononetin;34-Dihydroxyphenylethyleneglycol;16-Dihydroxy-5-methylcyclohexa-24-dienecarboxylate;12-Dihydroxy-3-methylcyclohexa-35-dienecarboxylate;cis-12-Dihydroxy-4-methylcyclohexa-35-diene-1-carboxylate;4-Methylcyclohexa-35-diene-12-cis-diol-1-carboxylic acid;12-Dihydroxy-6-methylcyclohexa-35-dienecarboxylate;2-Hydroxy-6-oxo-octa-24-dienoate;Dalbergin;Tectochrysin;Techtochrysin;Isoformononetin;4-Hydroxy-7-methoxyisoflavone;1-6-Hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-3-ylethanone;6-Hydroxy-2-(4-hydroxyphenyl)-3-benzofuranyl methyl ketone;6-Hydroxy-2-methoxyflavone;6-Hydroxy-2-(2-methoxyphenyl)-4H-1-benzopyran-4-one;Penicillic acid;Penicillic acid;3-Methoxy-5-methyl-4-oxo-25-hexadienoic acid M+2H;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+2H;M+2H;M+2H;M+2H;M+2H;M+H-2H2O;M+H-2H2O Multiple InChIKey=HKQYGTCOTHHOMP-UHFFFAOYSA-N;InChIKey=MTVWFVDWRVYDOR-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;InChIKey=LNIQZRIHAMVRJA-UHFFFAOYSA-N;NA;NA;NA;NA 135.0441 12.8 4;4;4;4;4;4;4;4;4;4;4;4;4 135.0482_81.1 339915.6371 1494425.017 75552.92774 207643.0737 480467.69 684012.4523 0 0 6754731.296 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 419366.5617 592880.91 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274682.8425 359377.3107 409967.0296 545976.7166 1342403.256 1356543.183 991022.5669 1419165.858 319291.3308 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198934.3689 801699.6805 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177676.4181 342170.1121 714912.4679 324917.743 1213365.509 702318.4569 1443731.892 609467.9184 421556.182 807571.2795 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1256774.26 0 0 0 359952.5789 422140.676 0 0 0 5706301.054 0 0 0 0 0 0 0 0 0 0 0 0 0 0 463465.2088 454023.6017 512779.8433 397761.2485 679371.5499 805547.888 829869.5928 768152.0898 0 175593.5414 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150664.7023 459002.7608 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332062.0819 380402.3152 464126.6771 590978.6691 914703.518 1271240.575 C04022 SS-Dimethyl-beta-propiothetin;S-Dimethylsulfonium propionic acid;Dimethylpropiothetin;DMPT;DMSP M+H Unique NA 135.0482 81.1 3 135.0527_114 0 705328.0539 908747.0834 584265.4312 4908847.289 5169515.413 641887.5436 817733.2182 2044453.99 3370581.975 2876550.797 2075244.609 2837023.284 3059419.684 992875.3573 3254603.857 2121460.137 626671.3432 1801601.935 1397006.791 2918760.903 4782274.65 1774325.957 1533383.643 6162074.475 6640614.716 1539600.863 2433440.31 3019976.666 1871475.836 2405595.635 2336880.885 3321309.951 2740838.521 3353737.852 3352421.854 3165192.616 3399742.142 1820447.377 2154705.668 2285405.664 4956547.299 4499544.452 3587816.078 6928337.967 7082103.859 978557.4866 1158306.379 1210216.977 996057.4885 1514460.726 1537716.851 1825813.904 1592714.377 2601618.106 1478356.095 1469627.442 2309022.979 2037682.153 2113721.3 1452016.109 1636473.845 3095491.33 2047932.454 1310698.438 1318579.111 1416459.074 2323139.343 1572504.839 1988445.077 2326378.328 2697465.55 1655017.572 1587149.066 2357225.706 4937085.692 2470495.373 1630058.911 1946231.924 3409177.412 1961661.642 3009332.888 3872374.828 5706483.181 2981325.995 5377796.03 3177820.435 2917484.706 3168190.634 6554376.601 3033072.476 4359786.525 9244518.867 9103994.361 2484373.295 2137385.793 1260755.352 116429.3546 319013.904 315128.1388 825673.1137 910053.1094 4041372.157 1090925.399 2914499.435 2227539.595 2149271.471 2328189.454 2691526.744 2917077.517 2841706.981 1567833.029 5771079.285 2777507.067 1510659.804 2173528.14 1887616.716 2854836.722 2920222.45 2580870.429 927141.5768 734273.2445 2979383.656 2508670.08 4073490.956 5484097.502 2274347.973 4270716.893 5536381.149 4282376.995 5478577.334 3245372.365 4743927.975 2766935.365 5220307.239 3190322.22 2655931.884 3798904.495 5658803.4 6382519.059 6962676.678 6168832.438 476954.8473 390766.4655 230129.5797 375489.3364 359047.7937 451390.9789 821915.5397 799073.6832 4109449.539 857942.2668 1136576.977 1001351.598 3487943.042 4262732.22 2696490.805 3580151.075 1808468.407 2894092.349 6225837.028 4648144.078 4663982.893 4118341.978 2702735.664 4563378.482 2461894.048 888141.1053 754522.0934 5484269.117 4568634.248 3286950.583 1139904.255 4108806.507 5424515.987 7103980.622 4578563.962 2614417.031 5230662.934 4458310.124 4841522.585 3723454.346 3267216.005 2871813.22 3879055.516 4126762.901 4111818.936 513093.2036 444880.968 529480.2008 481109.5136 C01659;C14459;C14461;C14556;C14557;C14558;C14559;C14560;C14563;C14564;C14565;C14576;C14849;C14850;C14851;C18286 Acrylamide;2-Propenamide;2-Hydroxybenzoapyrene;3-Hydroxybenzoapyrene;9-Hydroxybenzoapyrene;8-Hydroxybenzoapyrene;7-Hydroxybenzoapyrene;5-Hydroxybenzoapyrene;4-Hydroxybenzoapyrene;12-Hydroxybenzoapyrene;11-Hydroxybenzoapyrene;10-Hydroxybenzoapyrene;6-Hydroxybenzoapyrene;Benzoapyrene-910-oxide;Benzoapyrene-910-epoxide;Benzoapyrene-78-oxide;Benzoapyrene-78-epoxide;Benzoapyrene-45-oxide;Benzoapyrene-45-epoxide;Benzoapyrene-1112-epoxide M+ACN+Na;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H Multiple InChIKey=HRPVXLWXLXDGHG-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 135.0527 114 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 135.0665_69.4 9869388.579 8035855.432 9540447.345 9148679.033 36823698.21 35213458.56 7257151.566 9438206.079 12171276.46 14992215.25 14608194.99 12537745.97 13138200.39 16004217.27 10433721.61 15061439.79 13293205.9 8980001.852 11153685.62 9861774.001 15261867.9 19828256.26 17990099.54 14978706.35 36561223.21 37784919.87 10462796.33 13816849.46 13462094.12 11908489.55 12711079.95 13792422.66 13887342.27 10790556.56 13324127.54 13674451.57 13689641.32 13377595.04 10739468.83 13726364.04 11588477.37 17470355.28 15955980.68 17034762.3 32650696.71 39063503.71 9142226.899 9372694.756 7610184.383 11286573.58 35346768.08 33474608.61 21239955.14 21508286.56 11779235.12 4924983.674 6932282.971 7629227.734 8552069.554 10337447.83 6505725.644 13166991.36 21650824.91 10508292.88 11175609.8 10545660.75 4130237.743 14866559.02 7745944.026 13820643.49 7340183.562 19605189.17 20603961.46 21797237.55 17702976.24 14112274.05 11517318.03 5831841.777 8219023.57 11291199.86 5209501.292 8678254.488 16293183.59 13466315.09 11654920.84 12619247.09 16457545.3 10161856.62 13903521.68 23435153.52 12909492.03 20306812.1 33755250.43 26096323.54 32250760.27 27679348.69 8848356.616 4459220.839 10015662.33 9479350.006 16633344.8 21857097.84 16627845.04 1053764.447 8136582.189 9403508.433 8838782.908 8371640.343 15087502.28 13486524.81 11208718.45 6855796.293 24804233.47 15882458.45 5262150.043 6487612.981 7805807.696 20968496.87 15849532.22 13893971.39 22088768.35 18464724.69 13686409.36 7343504.139 19891962.47 18135757.3 10294817.35 17559962.59 22033976.97 16082245.6 27213065.72 11522117.15 17504788.42 12384512.4 25902242.13 16482377.87 12444125.2 19927542.54 20870809.09 23730542.96 24256564.53 44035234.57 9809354.857 8605954.554 6351635.14 4199041.289 3036746.448 2561034.725 9366639.313 9219689.337 17179988.8 2193481.439 7786207.946 8278532.432 22727009.7 17837519.26 14041071.55 16845443.33 9338540.702 18936860.66 24399768.59 25741721.94 22287000.25 20483066.54 17945895.81 25291536.97 13565208.54 10759930.28 11425976.22 27387637.2 23457322.27 15746329.47 7199079.192 21383723.48 23381370.13 25394165.47 27142738.75 12202839.37 19049258.18 25979179.09 20592347.53 21614798.33 12196474.7 15152685.99 12441597.01 13876875.79 28212554.78 2480613.7 2158069.03 4249953.751 13720635.05 C01801;C02783;C04039;C04272;C05649;C06257;C08347 Deoxyribose;2-Deoxy-D-erythro-pentose;Thyminose;2-Deoxy-D-ribose;2-Deoxy-L-arabinose;23-Dihydroxy-3-methylbutanoate;23-Dihydroxy-isovalerate;23-Dihydroxy-isovaleric acid;(R)-23-Dihydroxy-3-methylbutanoate;(R)-23-Dihydroxy-isovalerate;(R)-23-Dihydroxy-isovaleric acid;(2R)-23-Dihydroxy-3-methylbutanoate;Dihydropteridine;67-Dihydropteridine;1-Deoxy-D-xylulose;2-Deoxy-alpha-D-ribopyranose M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=PDWIQYODPROSQH-WISUUJSJSA-N;NA;NA;InChIKey=JTEYKUFKXGDTEU-VKHMYHEASA-N;InChIKey=KVDQMARGGBLIJM-UHFFFAOYSA-N;InChIKey=KZVAAIRBJJYZOW-WISUUJSJSA-N;NA 135.0665 69.4 3;3;3;3;3;3;3 135.0747_12.6 174481.93 117991.6394 89906.69846 154216.0078 47143.71226 64887.07189 144999.7114 66744.76344 60486.15621 73522.68549 111636.5087 78533.27185 88528.84889 91301.81741 125267.9064 107045.9383 65322.5069 138419.462 73033.28369 40845.63217 97507.07459 196112.1329 58901.99926 88817.1858 103589.2875 84884.70198 132938.9019 110930.9313 47070.31741 171199.2065 151682.3435 163050.5276 45987.28077 119827.1275 116781.2411 183235.3454 81276.63573 105259.1745 124231.127 136931.8286 181728.5923 122982.181 168406.1931 99440.31966 75178.07862 131336.2421 65221.66607 87954.6421 146924.9385 115665.6675 101561.3031 145384.513 123540.6164 153902.5694 87340.5879 100866.1312 142264.3056 62325.39704 112733.9191 63362.77742 66702.48713 61701.59999 163724.6843 305080.9596 362191.8779 146024.1983 128741.2066 97339.18455 94997.50124 91653.14726 80741.34301 83278.08512 52095.32085 69791.40697 152819.9686 114608.7323 128400.4648 46076.60809 69085.47989 137282.7287 76535.1127 112307.8696 115742.1755 103761.2144 121444.8343 61927.45754 122737.6488 116697.1814 127272.8881 107995.7991 86779.85497 87153.59545 88958.01154 100550.5661 89114.20524 69896.02497 63444.17413 87759.20519 36735.14158 90770.73876 49847.62568 74500.09212 74458.26526 71627.66809 121648.8271 68855.8165 64000.61155 122489.5939 146488.8094 93731.98611 198730.5515 79848.29 123696.9331 201806.4702 148170.813 203042.0073 138181.2441 131799.1239 79640.56562 104354.5974 63161.25466 69820.18399 134767.4207 111324.6434 82980.13452 101544.6787 115584.873 78504.66102 154569.8518 122286.0992 157237.8412 168571.9791 84317.65396 120769.0533 170208.396 48481.43841 161879.2123 92530.75643 118226.0745 165850.4137 101383.0108 66050.59742 68598.74583 45917.3112 91751.55502 72154.3716 50104.97085 61436.60158 77427.7227 74532.46205 36154.76305 120952.8272 107153.8533 122853.4154 33909.06421 172840.9162 46437.67374 147202.5625 155945.8629 149526.6054 158366.1005 181654.6272 105048.9755 114876.6971 108355.2947 179322.1548 136704.9493 98095.68893 53135.10236 104104.8795 155928.5082 39315.79862 161857.8671 111927.3889 118496.3927 130121.07 161201.3634 142946.6929 128765.4196 137012.8713 192457.6832 128107.9242 134490.9848 130682.3708 135264.0129 83528.14947 39992.13627 65177.78015 35824.03195 54071.26474 95605.04082 C19107;C19518 Isomethiozin;Ripazepam M+2H;M+2H Multiple NA;NA 135.0747 12.6 4;4 135.0748_255.2 446775.3367 512066.1485 321795.3312 356875.4001 624047.1655 646670.2446 366799.0502 463880.5526 615204.4646 814571.4931 554563.8044 417194.1982 531160.94 566000.0134 565845.6608 446372.2872 770865.9723 725816.5251 325345.1192 648069.6865 377054.5102 761856.7246 591771.1147 619812.2575 287793.805 314266.713 741150.3769 533043.3352 629736.0681 525011.8677 355234.9629 596591.022 193088.0805 498964.1513 394637.5452 437069.4167 210352.7833 743652.4287 373321.1679 464517.8586 317433.989 470395.45 488152.4123 747238.7992 785397.5758 378224.83 838083.7843 1136481.297 724920.2534 594751.6021 943854.1202 497670.2833 544519.8096 456121.3794 714463.0087 809492.1684 679061.9993 549288.5211 748729.1137 381795.1487 513516.4725 741360.2671 732291.5946 1836718.714 1120037.423 1191918.669 824925.2849 482302.968 585860.3065 572111.3909 420004.4801 363387.1168 502270.2007 370176.0772 403958.6868 386263.4638 417896.6431 352258.8028 500358.0065 593136.9435 481533.6009 242769.6792 414677.6693 477718.4556 420228.0719 458792.8174 441328.8887 445988.8853 487944.6999 247930.3366 252007.586 289026.9952 313478.6081 326551.2466 242214.2208 427643.3534 478466.2557 355726.5011 794222.8 598040.3325 801534.9603 573876.1325 378281.7573 463124.295 532556.8975 824069.7612 476391.2092 617768.2713 468644.6916 332567.1718 672774.3951 640604.1498 518440.1261 632157.9942 609637.2564 683679.3517 407488.2093 588048.517 161524.3704 674678.3438 0 579650.9429 858441.1974 518088.5492 381139.4383 575008.8494 817853.5619 433090.0392 551338.7747 308837.6487 392113.4318 179356.9901 606815.692 607132.7504 857513.0344 512950.093 534047.5835 491402.584 691665.9004 563463.7032 547273.9065 473270.1651 540423.2708 546903.792 650674.9103 592627.1746 490011.6792 429662.9261 302586.0424 450262.9054 732836.5521 470601.3797 658257.6571 491070.6064 941874.5183 112891.5965 756160.4492 346576.6982 633967.9869 360304.5931 167543.3546 418759.3984 207115.9211 588897.6406 634510.3574 404517.472 757435.4269 494971.8584 154264.3955 770235.7082 774676.8054 983500.4048 742013.3605 586945.8923 492626.1689 564761.7309 499449.9927 203935.7723 366880.941 445585.5558 531713.8848 305412.6543 905739.1164 345898.8051 483015.0151 502350.679 625437.0848 398411.3842 794940.0829 521782.8642 488580.1352 C19107;C19518 Isomethiozin;Ripazepam M+2H;M+2H Multiple NA;NA 135.0748 255.2 4;4 135.0804_25.4 3386742.931 3909206.929 491963.8816 610727.0709 2167032.769 1930396.2 4638063.896 6596443.522 7151263.517 10295380.36 8000129.271 4619992.684 7746097.42 6354605.944 4477428.215 8712360.74 5757588.127 4758824.87 7523553.414 7001054.446 7371013.782 4014498.888 7266718.572 5663121.207 1968097.596 2069315.924 5740115.009 11149235.72 5531375.912 3601409.279 10792161.25 8807436.809 7534260.233 8161152.101 8080519.194 3077936.574 6156801.534 7623662.863 7776097.135 4793575.952 4119227.496 6195978.2 3457124.526 4367179.357 2212092.016 2048727.57 320066.1523 443680.4286 4173241.693 8684214.724 182326.7712 235075.882 2174883.756 1940263.212 6471993.436 9937073.843 6642339.529 4684926.732 4700283.055 4998994.641 4567475.075 4951682.532 4866885.711 7467458.851 4457594.773 6209849.523 4354409.061 10574010.59 5543931.778 5553001.034 7143155.145 5310261.1 1873998.419 1741696.013 5199524.605 7753680.349 4041332.165 9962225.61 6742059.323 4383671.517 8824974.444 8935812.929 4886200.832 4761907.946 3757274.787 6606826.338 3902269.511 6769979.71 5403771.743 6361097.608 4938802.866 4996192.316 1677411.495 2026714.201 192327.5092 420295.4854 7324735.49 8789371.072 598616.1801 0 896578.8983 1108365.25 5732771.242 5923501.518 9291893.115 9354701.371 5018051.088 4800814.626 3408470.012 7419539.686 5592984.864 4841326.058 5589362.404 4190718.482 6199395.816 8449712.38 4572424.068 4271105.185 4543147.146 4635617.137 1227838.232 1201305.1 7491157.374 6234683.647 5548007.247 5372475.81 8510331.329 5562505.929 6213915.128 6263381.666 4927027.303 10466299 5496024.269 3958717.253 6081550.079 4662138.48 7402383.522 5087824.286 7769531.483 5784894.84 1169947.074 1289716.453 1779513.574 929894.2487 11171525.15 9264317.942 2728470.448 2603262.995 2351797.366 2728941.796 7806829.657 4801441.6 5035197.953 4028596.008 3347268.623 7589719.952 1061746.481 1281436.914 6410165.529 6071255.832 6894253.454 8700372.489 4291879.284 6461282.742 2979954.155 8329191.117 3710727.209 2145591.273 2322361.273 4791919.403 6111284.686 5820568.435 5190630.312 3110966.815 5810133.525 7742841.429 5064071.427 3398006.2 4081635.209 6237499.21 5355673.054 6804782.899 5502596.901 8324755.861 11821833.82 2495499.381 2472340.724 2267793.829 623404.8719 9132107.732 9224147.993 C01710;C02394;C15512;C16930;C20464 Indan-1-ol;Cinnamyl alcohol;3-Phenyl-2-propen-1-ol;Styrylcarbinol;Phenylacetone;1-Phenyl-2-propanone;Chavicol;Isochavicol;t-Anol;trans-Anol;(E)-4-Propenylphenol;(E)-4-Hydroxypropenylbenzene M+H;M+H;M+H;M+H;M+H Multiple InChIKey=YIAPLDFPUUJILH-UHFFFAOYSA-N;InChIKey=OOCCDEMITAIZTP-DAXSKMNVSA-N;NA;InChIKey=RGIBXDHONMXTLI-UHFFFAOYSA-N;NA 135.0804 25.4 3;3;3;3;3 135.1015_177.4 7825043.359 2972317.455 4114290.583 2797550.183 4395033.738 4090377.461 4679528.146 1692612.304 2900032.554 3914430.488 3130503.727 3850007.198 1970065.95 3063355.055 3684330.391 8331730.664 4864615.247 4864564.056 4148191.934 3284713.35 3620099.134 3696898.069 3894345.788 3803198.165 3299564.786 3556289.634 5088387.445 3769930.724 4290448.179 4472555.978 4254049.134 1258716.977 4214801.948 3373096.624 3461626.087 1795980.469 3223483.807 3342543.104 3403309.12 3512474.676 3528201.973 4212487.118 3291762.007 2975079.257 2969532.222 2935232.034 1662660.095 1718954.1 0 3634287.73 2994368.961 2699351.924 4277794.051 3598112.681 4206579.504 4431761.931 4058125.649 3967791.487 3475457.131 4140708.577 5342087.249 3140583.698 4033052.873 4973943.511 5676251.858 3628584.924 3239310.615 3278157.951 1742571.233 2191372.859 3418189.935 4395978.048 3939208.008 4723515.04 3753410.858 3546109.393 6079585.69 5767024.679 6189617.503 3968646.132 6770388.665 3875446.844 3056499.115 2121170.711 4984094.243 1658729.13 2343404.243 3724824.992 3798621.375 4937574.909 4561960.126 2566623.445 2228868.419 2528878.723 2832985.883 5079516.181 2470327.531 4751545.213 4427065.956 4134081.283 4748916.104 0 2931377.578 3474844.206 3812012.264 2146009.79 2318801.761 3032916.111 2412054.745 2331215.074 3516974.539 4478178.348 3341577.019 1858279.535 5768865.422 3512768.497 3759112.808 4381503.989 3114975.91 1875159.939 4116568.776 4080631.991 1383352.879 2905581.992 0 1232989.077 4914358.047 3043307.15 1949876.929 1599413.045 3582969.38 5469958.7 3610108.208 5496604.5 2019745.136 5315868.396 5470037.737 4543562.745 2095628.107 4476443.342 2431416.444 3998009.815 6731261.621 5243690.838 6896355.498 3724922.561 4408593.466 4110252.595 1453462.569 5052425.239 3001855.987 7411117.676 5180646.659 0 2884252.557 4000511.692 3990589.1 3496224.041 2862421.856 2854167.451 1487241.481 2985679.983 1752643.44 2120651.289 2872191.69 3579982.83 9112396.22 3575542.541 5430008.897 2798394.098 3965816.4 4800275.923 5496637.196 2586655.34 2996533.431 2621137.969 2917453.22 4098494.416 3959715.412 3985895.878 2824745.96 2005191.125 5275703.358 2278147.266 2817874.195 5198370.541 2072001.135 5662173.251 4418157.293 4974775.259 3168291.949 - - - - - 135.1015 177.4 4 135.1016_27.9 16372591.77 5788141.167 44525280.32 44479287.48 51427688.52 56182417.28 35012738.15 8940158.02 11210205.95 18780371.79 10313002.97 47649085.59 5663746.434 4475291.635 36278764.26 14786914.8 31040924.29 14996398.88 16825694.04 25216208.73 12402197.55 16484748.99 21810266.59 39303071.79 74908602.94 84660091.91 7016822.148 10077869.96 7805275.175 8623553.549 26285353.72 19849850.97 9831234.868 18822659.32 6843842.792 6511832.602 45473939.49 9494962.961 14675725.07 15100933.1 12485387.74 18159990.47 16703434.03 19574072.62 17255034.61 35234615.26 63370593.94 62160090.55 76136575.51 1110719.486 28636584.62 32777180.94 17427786.42 27647410.77 8067646.841 12315026.22 40992386.22 7091399.087 5895039.206 34098862.58 4556112.507 18559173.13 8932519.071 69985380.45 8410332.87 7262668.595 62400430.46 11394354.81 11958106.23 27521414.55 8501843.95 16265208.08 90597854.52 96801831.17 11944459.64 42842756.67 19836913.86 9780090.286 19381632.18 9803319.775 24047091.03 38118057.77 14651709.07 28730743.9 12270889.63 13268313.35 9760899.643 32315941.64 27039536.01 23364495.97 24726370.72 20695203.02 17252499.91 46661413.8 58522949.15 63457438.9 67035559.56 4070027.787 26546738.86 29129629.55 10690275.41 32534036.04 17407497.79 18911196.88 19228641.45 68738475.68 17753921.5 30330524.06 7957064.918 24610515.05 12456939.22 4556324.123 17661601.52 6128440.909 15468816.95 23534779.52 12513155.04 7020681.837 8772973.907 9718370.617 82222647.01 100569894.9 22429153.11 31849662.93 26622323.91 4784104.554 11300628.9 26420392.58 43937528.21 16713055.23 20954221.1 30048869.85 27177487.29 30938152.91 27513980.34 8876111.468 25209111.55 20381595.82 29643320.48 26761321.01 3133817.693 31582936.06 61139144.1 60259989.11 101617215 6261967.341 27728351.25 29653978.9 10105878.87 24228877.6 10738610.39 31428944.82 26284313.04 8500611.232 9341882.657 19164285.48 7784602.487 6242278.819 19262489.17 21920964.25 9661195.465 11069893.85 11272564.42 9651410.448 9327085.809 36992123.34 9680032.596 87665192 90381264.34 23201499.22 9160700.19 19583040.54 15706656.83 46275309.14 31028350.73 75623138.46 29278412.81 6921657.166 63729593.54 30915071.5 25487945.06 24939011.72 12089135.21 43467710.74 11537997.6 11682702.93 29942493.66 49166599.2 49380778.43 69384535.66 17964095.01 C20334 126-Hexanetriol M+H Unique NA 135.1016 27.9 2 135.1168_110.5 708613.1436 737622.8611 574714.5826 462480.0231 303854.4198 522259.4158 585291.9114 792569.208 473220.621 733710.5417 636105.7348 402228.9639 963377.7595 1025103.265 702543.9968 878034.8842 1018425.417 628879.1913 1133574.261 504009.8327 305433.8046 948268.5258 738297.1487 647264.4134 657734.2915 531195.9594 313691.5951 665562.0004 914973.063 1102885.523 842114.5558 535185.8666 976121.4047 346994.0353 979121.9288 692729.9862 717742.5402 701667.3671 483561.0002 889867.8503 595799.467 1171015.923 533651.9739 846806.1017 788689.2633 406439.3542 782116.6336 924444.6271 568997.6507 573399.3996 1057387.136 392743.8916 1150842.895 1249789.221 1184114.965 802856.3896 723382.4741 1329103.308 1004800.483 898628.1635 1255447.292 1078404.78 993145.6656 1296766.52 634179.6941 622577.2632 791814.8607 257387.648 527122.8111 567445.0289 605814.2665 873860.3837 516530.738 788609.2771 591249.1649 651890.652 660138.0144 782265.8452 705644.1551 698136.8765 573650.6544 554749.4896 771870.3047 427224.8534 310972.6468 506000.0604 653925.7155 581139.9147 461128.8969 610069.2475 580470.2357 290457.846 689452.7379 433130.1744 500225.8724 538153.6624 210794.0713 925150.783 1393834.879 1005053.539 806309.0277 622803.7841 639469.0308 490003.98 685399.7442 547232.3093 879386.4495 691224.4495 772955.0343 859848.565 575692.4316 431818.4964 1013311.903 864759.5911 807293.207 608421.3255 622109.1246 726882.3811 664148.2411 771623.5254 807105.2071 582398.8563 546387.955 543301.4675 396457.1346 597073.6546 593532.6774 785754.5341 441894.8183 884974.745 1387194.725 550528.1817 427065.3902 556141.3872 485686.0934 526771.1107 633877.9152 642521.2084 714218.7112 603610.4094 509750.5442 685825.5638 864646.3212 683391.9058 904579.8394 942287.9171 676918.8146 693363.7557 621698.5148 643882.7795 772106.2803 563493.8572 585485.8324 718468.8195 698970.7996 707851.6033 545828.717 1998844.815 623444.6062 567114.7706 737694.8595 575871.3605 749573.5718 755919.7685 194765.3105 725636.1179 689880.9294 688520.0622 809899.8659 655972.1713 696999.5102 538620.7668 470986.5062 670290.959 553136.3609 1168088.628 628221.5146 626090.5217 653910.5446 721031.8183 452485.4231 665945.734 660163.8229 679150.7917 904218.1575 524061.6172 551934.8745 507918.6609 787330.0545 683430.5222 1037903.84 C06575;C14142;C14534;C14583;C18150 p-Cymene;sec-Butylbenzene;(1-Methylpropyl)benzene;2-Phenylbutane;1245-Tetramethylbenzene;Durene;14-Diethylbenzene;p-Diethylbenzene;n-Butylbenzene M+H;M+H;M+H;M+H;M+H Multiple InChIKey=HFPZCAJZSCWRBC-UHFFFAOYSA-N;NA;NA;NA;InChIKey=OCKPCBLVNKHBMX-UHFFFAOYSA-N 135.1168 110.5 3;3;3;3;3 135.1168_258.7 1334248.276 831218.9027 1617027.774 2554950.671 1733211.565 1844330.979 1448208.223 834262.5084 1016852.846 1188401.71 1487182.756 594119.7742 1301390.835 1825276.143 836740.055 1341021.067 1618665.362 1509397.398 1157478.167 1145697.163 1583176.548 1379919.239 1191356.782 1387411.362 1743008.594 892302.1139 691327.0249 1731601.644 1473279.168 1553981.615 1171460.327 439816.9033 1171112.557 1527245.969 991771.1115 1513827.378 1356723.261 1430884.488 973242.4941 865865.2676 1369234.94 1065883.921 989826.1476 1362802.449 1440614.011 1498612.116 1046695.87 987302.1211 1236442.596 1653682.049 1577063.236 1672033.664 1232933.75 1533279.509 2210720.254 1354120.018 885952.7958 1627999.639 1168750.803 1598128.159 582922.2279 857454.5427 944604.1133 999209.4762 2012405.596 1409596.155 540080.3673 1276238.257 1656859.398 1094468.923 1783536.716 932886.9223 1520532.94 1449370.171 1368670.09 1198273.787 778575.6207 1330149.727 1322631.519 1372508.805 347251.3364 1341931.661 1165680.945 1615035.299 937571.0107 988324.3374 751390.4984 1190890.95 1175869.093 1062284.362 350806.9192 1144551.589 1134760.881 1199812.743 1409817.953 1544573.239 1247038.367 1604872.908 1297280.219 1536365.023 1143699.744 944349.0798 1147468.97 1035237.115 1706007.034 1146358.053 1405950.036 1037768.349 1406995.837 1036185.834 1022881.267 1138169.231 1229142.114 1428832.17 1643724.628 700708.1338 1571530.786 1423505.292 952619.9876 1292422.176 845148.6993 598620.1575 1763992.579 1530960.006 1392439.071 1826757.633 1298598.324 887235.2997 1462914.641 1637939.175 910437.8838 1012040.45 980501.0532 826538.9592 926454.0364 1216790.607 953656.3176 1441628.044 1002474.327 1103391.401 1669115.107 939302.3973 502187.007 1606429.376 1369717.161 658788.2524 903950.1126 2018885.882 1231620.343 1683535.086 1666376.097 894138.7673 1655183.456 1558978.152 992190.3094 1881342.958 1541823.263 1266805.885 1561450.054 1095600.166 1021384.494 1617855.244 1214617.155 944965.8816 1538343.167 1322604.273 1222437.941 489414.4215 835341.6263 1158847.878 1319592.399 1581208.455 674082.5529 1556263.94 1768076.656 1125955.066 478699.8421 1719388.112 1357047.711 1066550.302 1562103.187 1018103.249 696687.1871 1341033.038 1137470.789 649454.5593 1420123.222 1503344.996 843764.7051 733714.8678 870683.7892 C06575;C14142;C14534;C14583;C18150 p-Cymene;sec-Butylbenzene;(1-Methylpropyl)benzene;2-Phenylbutane;1245-Tetramethylbenzene;Durene;14-Diethylbenzene;p-Diethylbenzene;n-Butylbenzene M+H;M+H;M+H;M+H;M+H Multiple InChIKey=HFPZCAJZSCWRBC-UHFFFAOYSA-N;NA;NA;NA;InChIKey=OCKPCBLVNKHBMX-UHFFFAOYSA-N 135.1168 258.7 3;3;3;3;3 135.1169_14.9 3019168.622 3884456.358 904254.4428 462333.8035 1084710.737 1687189.14 846824.8532 267572.592 465745.7179 418297.7983 392331.7197 474894.4202 399516.2602 473534.5862 471100.6213 472210.3843 396070.0046 184250.8993 381175.9937 348121.1683 509448.1228 404894.1439 886800.0759 461864.6459 1263683.13 950496.8055 409018.4445 627652.3416 413204.9725 345141.7464 358419.6553 384544.5298 407265.2359 1153561.487 245507.0798 380968.9137 257286.8861 760243.4576 258090.1604 269206.8975 351696.0098 422875.7644 355012.3885 310485.7948 933431.811 1105791.586 829260.4912 522769.9265 4844293.68 4489100.134 1286087.064 927652.7887 903870.7388 1348068.046 410669.4981 931919.0666 503979.6608 436303.4537 404286.0077 460097.8012 138917.9579 477780.0131 590374.51 1092724.802 431375.5217 417931.9684 385112.1509 416442.1378 414779.7369 448963.1828 422969.168 479824.2461 1336053.037 1358192.846 456148.4399 479592.4051 461785.4022 386014.9196 540623.8471 384513.7994 410174.7695 335048.2002 343936.7831 368715.1446 401979.8952 353965.2175 356805.3708 408504.3046 434659.1969 383854.1613 384535.1691 423266.7309 1431543.311 1209190.036 777122.2471 861899.0476 4839776.001 4926290.174 1036892.879 1014273.1 973281.1766 1300027.494 509403.6907 405450.4554 493008.9526 485797.1128 391964.9117 442099.1101 397724.9048 515275.3969 483933.1127 487358.1336 445359.1004 694428.0257 447481.6485 423035.53 449978.2662 1212212.988 313433.5915 443459.9783 1068493.288 752914.4681 404311.3207 1138630.049 368686.7025 423826.4077 425589.6969 471999.7034 414851.702 404185.2204 415816.0734 443407.507 414215.6992 443804.4269 406711.8821 387898.387 311020.7586 490670.5951 430998.4709 422099.51 1128028.31 846374.7156 463636.2458 336415.5918 4592134.402 3436515.431 1048415.578 618216.9746 1034608.235 758190.3762 392372.1497 359207.2941 377475.1805 340821.7983 387971.9019 561593.8484 364584.1969 361814.9097 383498.7693 481634.3678 274641.832 371793.8185 362790.2395 378362.7173 357587.2661 400223.1566 363119.8771 684417.4811 1037028.338 483193.1064 354939.2326 382795.1007 354538.6981 332476.832 330507.9513 316351.4243 472981.9606 350876.9047 314456.091 234587.3849 436501.5139 600459.9437 514347.6696 348290.8232 349665.6936 1144274.855 1041579.656 1490847.546 1325777.956 3820711.202 4617938.912 C00808;C00809;C00964;C01123;C01499;C02213;C02452;C02759;C04435;C07271;C09847;C09859;C09885;C09893;C09906;C11387;C11395;C11398;C11401;C11408;C11409;C11412;C11415;C11938;C11941;C11942;C11951;C17623;C18018;C18369;C19081;C20260;C20425 ()-Camphor;d-Camphor;(-)-Camphor;(-)-trans-Carveol;(-)-trans-Isopiperitenol;Geranial;trans-Citral;()-cis-Sabinol;Sabinol;Perillyl alcohol;(-)-Perillyl alcohol;p-Mentha-18-dien-7-ol;(-)-Perillylalcohol;alpha-Pinene-oxide;(Z)-2-Methyl-5-isopropylhexa-25-dienal;cis-2-Methyl-5-isopropylhexa-25-dienal;Limonene-12-epoxide;Limonene oxide;(4R)-Limonene-12-epoxide;cis-Citral;Neral;Fenchone;(1R4S)-(-)-Fenchone;()-Piperitone;d-Piperitone;Pulegone;()-Pulegone;Thujone;(-)-3-Isothujone;(-)-3-Thujanone;(1S4R)-()-Fenchone;()-Fenchone;(4R6R)-cis-Carveol;(1R4R)-Dihydrocarvone;(1S4R)-Iso-dihydrocarvone;(4S6S)-cis-Carveol;()-trans-Carveol;(4S6R)-trans-Carveol;(1R4S)-Iso-dihydrocarvone;(1S4S)-Dihydrocarvone;Myrtenol;2-Pinen-10-ol;Pinocarveol;trans-2-Methyl-5-isopropylhexa-25-dienal;()-cis-Isopulegone;(-)-Pulegone;p-Menth-8-en-2-one;2-Methyl-5-(1-methylethenyl)cyclohexanone;Menth-8-en-2-one;dl-Camphor;Camphor;(4S)-Limonene-12-epoxide;()-Thujan-3-one;()-Isothujone;beta-Cyclocitral;266-Trimethyl-1-cyclohexene-1-carbaldehyde M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O Multiple NA;NA;InChIKey=BAVONGHXFVOKBV-ZJUUUORDSA-N;NA;InChIKey=WTEVQBCEXWBHNA-JXMROGBWSA-N;NA;InChIKey=NDTYTMIUWGWIMO-UHFFFAOYSA-N;InChIKey=NQFUSWIGRKFAHK-UHFFFAOYSA-N;NA;InChIKey=CCEFMUBVSUDRLG-UHFFFAOYNA-N;InChIKey=WTEVQBCEXWBHNA-JXMROGBWSA-N;InChIKey=LHXDLQBQYFFVNW-UHFFFAOYNA-N;InChIKey=YSTPAHQEHQSRJD-VIFPVBQESA-N;InChIKey=NZGWDASTMWDZIW-UHFFFAOYNA-N;InChIKey=USMNOWBWPHYOEA-MRTMQBJTSA-N;NA;InChIKey=BAVONGHXFVOKBV-NXEZZACHSA-N;NA;NA;InChIKey=BAVONGHXFVOKBV-UWVGGRQHSA-N;InChIKey=BAVONGHXFVOKBV-VHSXEESVSA-N;NA;InChIKey=AZOCECCLWFDTAP-MDWBIBFBNA-N;InChIKey=RXBQNMWIQKOSCS-UHFFFAOYNA-N;InChIKey=LCYXQUJDODZYIJ-UHFFFAOYSA-N;NA;NA;NA;InChIKey=AZOCECCLWFDTAP-UHFFFAOYNA-N;NA;NA;InChIKey=USMNOWBWPHYOEA-XKSSXDPKSA-N;NA 135.1169 14.9 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 135.1209_136.9 3443566.012 1991350.43 1311678.9 2803652.84 2581739.159 2313564.315 3480479.645 2711872.614 2525601.551 1193873.838 1898379.713 2317925.105 2346241.131 2107978.325 2674695.682 2928923.239 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1721498.94 2882768.169 3607060.919 2551770.457 1269940.528 3771776.434 2027216.475 2170696.547 1815982.307 1047306.647 952104.9635 1026079.29 785257.7505 1269189.195 322751.0985 997288.9038 293806.9082 1039681.287 - - - - - 135.5115 112.4 4 135.5511_113.7 0 0 0 0 4389392.787 4726893.134 1045504.815 1552821.885 1283057.772 2897036.571 2160496.081 1550335.749 1353090.646 2139892.1 1282705.994 2760584.363 1198862.291 1118369.807 1102739.861 958089.1511 2546528.488 4639687.126 1433792.786 1194989.454 5925865.69 6228394.58 1102395.39 1936422.082 2412114.377 2201979.217 1662699.958 1818879.725 2735255.817 1963951.259 3032542.807 3161787.338 2955862.431 2716313.963 1496304.759 1892066.761 1864364.466 4221497.238 4201539.36 2996822.939 7214183.146 6915334.32 851356.6718 655041.9164 866705.1449 567201.4159 1425838.237 1587648.547 1554546.806 1460709.29 1589873.117 969849.5701 1552781.079 1912733.778 2042173.116 1345012.202 1384829.645 1493339.898 2620596.593 0 1748004.489 1440899.66 1203895.922 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1550865.294 1769024.993 1390310.816 465258.7511 512236.3488 2118527.588 2478487.899 1868324.756 713467.594 1418013.857 2156884.851 1960652.043 2077608.098 1375236.037 1095820.459 1606328.233 1597385.874 1353557.854 1280874.862 800879.2355 2528649.494 1658133.364 1359815.46 506042.2498 468668.5146 490281.1954 0 C14414 2-Nitrofuran;AI3-23606 M+Na Unique NA 136.0011 116.1 4 136.0063_72 573336.3027 868588.0951 431631.4002 0 0 0 222083.126 661174.3354 174256.1734 550673.0143 794372.0288 1144087.843 0 439126.2685 879619.3753 1687077.73 3092642.433 1311392.462 1371145.454 997305.7375 1664461.981 572685.6506 304124.9006 433101.8501 0 0 0 1479702.717 594353.2893 0 256836.5318 785198.8179 1071697.656 873022.544 872899.1496 0 1338924.912 0 292546.0951 0 227952.4073 451562.7247 1701617.405 865458.229 807469.7181 0 0 0 1342648.203 1535921.023 538759.2387 589671.2244 798709.3181 518765.6281 0 2298255.891 1027800.507 535312.5333 0 811800.1703 740008.5373 0 714802.0964 1196688.505 612190.3795 0 0 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4775832.594 3993573.564 5292250.837 3991724.442 5657810.06 5173060.916 5184935.18 5219774.814 5525524.664 7559035.108 5480723.174 5797359.441 7039227.137 4892067.876 6209301.632 4184595.777 5251798.574 3540683.045 5874284.894 5432077.092 5108735.862 5404091.405 5545261.487 5566402.785 4622910.535 5636737.651 2117416.607 1293846.731 950863.5789 3091297.677 3463052.532 5051051.565 2817373.98 3281182.613 4568015.937 4555350.288 4958715.633 2491980.868 3452175.874 4656579.876 3254351.239 4556388.425 3962403.146 4674846.617 5337149.824 5393840.24 3611977.678 5303361.39 6489376.929 3328513.004 2999619.792 5378875.858 7810534.544 5034628.38 2985291.538 4546853.977 4990450.644 3438769.164 3736676.82 5622988.783 5638195.676 5240679.998 7605070.319 6580061.914 6108268.578 5483378.891 9186384.185 5127023.541 6018693.551 7049341.522 6051489.318 1116244.555 1468410.979 1735588.648 1843366.31 1810340.386 1749790.29 2600547.841 2900079.737 6231723.278 3786731.658 4839031.698 4810874.597 5194584.732 4958388.622 4823604.248 4079231.127 4933072.856 2558376.395 5468205.315 3192667.383 3109043.885 3883978.556 3006881.365 4678472.699 5126047.678 4898509.98 1967402.291 2438540.922 6057529.179 5272671.949 10137825.11 6586206.781 4520985.321 5447369.425 7935676.217 5861770.093 6058106.463 5873566.044 7029801.265 3822420.852 7761228.432 5112093.26 4713669.932 5331452.809 5952099.85 5840678.805 3873113.737 4666553.472 1827320.483 1547366.322 1324001.166 1645910.655 2161090.806 2352483.337 2093271.27 2163516.579 5880998.178 2893986.093 3267477.486 2794523.044 5419330.29 6843711.148 4543891.246 4591101.064 3939541.648 6060925.609 6885303.219 5572900.864 6651781.705 5368616.119 4919185.558 6168039.882 3810761.912 1682084.14 1745215.453 5375558.227 5716987.169 4174497.885 2641188.102 5487057.856 6359255.135 10686256.92 6023512.44 5304735.413 6288601.355 6113608.877 6223035.705 6339241.315 4827011.88 3346069.18 3867550.189 4457842.099 4486235.603 2105743.278 2319530.686 1955972.627 1224490.497 - - - - - 136.0081 151.3 4 136.0192_42.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3021581.529 0 0 0 218440.9017 0 0 0 0 0 0 0 0 0 0 0 0 0 887562.5815 0 0 0 0 0 2443462.614 0 0 0 0 1511373.516 0 0 605286.3503 0 962408.4363 326635.8978 431326.5781 1783817.223 332437.6232 234160.3401 408922.5227 1166543.72 719509.8224 408257.4442 3408071.456 555636.7471 714881.0853 1906560.938 1274334.83 341864.6914 651474.7551 0 0 1208368.024 424433.8274 3392437.861 841521.1 638218.9624 0 524111.8954 0 0 0 0 0 0 0 0 0 2292019.946 0 0 1241780.047 1023251.64 0 0 0 1034486.37 0 2534015.922 0 1430334.318 2188672.504 0 0 0 0 0 870805.3565 0 1687669.234 347641.7267 0 2492455.902 3188812.938 0 0 674639.662 2017613.33 1794067.787 0 872735.0791 1839664.805 854883.7978 0 682666.2151 0 0 0 0 0 0 0 0 425854.1802 0 1287122.959 687863.4651 0 662773.4916 736783.0283 616576.4908 0 0 0 567198.8894 0 558114.5886 0 0 0 734668.8567 553058.5547 0 0 882780.0748 699664.6364 0 1726446.652 769630.6562 517013.5726 3484545.593 765623.0091 582656.6345 0 1168804.42 0 784570.0072 860031.6273 1536542.366 1452079.247 1229192.983 0 0 0 0 0 C08050 Sulfamethizole M+2H Unique InChIKey=VACCAVUAMIDAGB-UHFFFAOYSA-N 136.0192 42.1 4 136.0216_225.8 4138659.541 8679032.032 8094853.049 5309125.139 1122959.849 5930309.936 2494640.85 973087.6632 4909403.98 4591920.814 2213713.095 4379859.132 5559460.524 3650343.93 7078297.538 1402304.258 6308092.651 4216956.122 4010985.436 5731731.23 5582596.004 4743471.088 3419204.945 6776681.398 898978.6114 4828792.801 7853581.673 4204207.777 2517269.874 6090950.556 3573540.381 4264974.626 4599461.957 5747585.205 6442529.219 5303650.608 4687054.45 4311568.153 5894786.2 6612769.438 5945501.299 4369180.196 2562022.398 2358841.767 3906261.99 4648801.956 5632486.975 4727352.348 7107415.171 0 4325189.007 4556609.041 4877450.428 0 3430359.048 5658669.166 8117733.287 5020583.546 6856529.236 7118540.852 6567122.481 8256291.227 4646902.879 5363563.307 5369158.554 6448910.435 5109075.232 4747101.821 3924433.181 6934558.69 4880476.579 5796951.276 5121816.854 3317682.121 3660457.532 5947726.508 2610193.49 2051939.895 5281204.654 4082224.862 5251779.887 3758980.886 4068789.878 4245944.384 5817653.311 4271886.786 6959590.766 3869547.455 5527569.172 3407798.939 5335290.218 4988733.905 3699995.539 3884613.457 9241994.648 2976809.774 4428579.768 5503164.182 3744338.043 5268302.538 3402574.809 3994930.347 8431633.47 3620574.508 5260212.563 0 8917865.716 4130893.899 4917694.026 5670260.44 6256775.206 5044420.006 4487330.015 4034122.369 5017652.844 2441556.603 2905010.072 4758845.958 5763754.668 0 5190536.416 2550577.876 5272607.155 5213124.747 6771790.917 3751873.775 4488990.385 6943153.467 4206068.053 8085896.396 3370647.295 4005570.624 4480384.688 6141416.504 5527692.165 1768528.708 3479188.028 5922421.919 6591084.86 4571128.536 4641963.286 4230335.424 9794031.554 4714380.378 6160066.961 4030502.688 7534819.473 4170544.066 2626578.292 2027997.39 3711252.423 2691918.523 6308222.146 7443087.351 3721283 6051865.661 1674125.752 6676811.98 2140372.223 3576495.846 2716878.652 6863284.702 4410891.643 6186077.57 4032243.023 7312730.653 5477700.221 5195292.1 6540237.817 2972995.57 3823516.152 8210536.255 3530001.138 5585943.821 7584596.079 4301297.006 3667413.787 4322958.746 2214406.749 5200565.183 3645757.255 3768207.366 4111033.305 5790387.558 1696675.019 5689548.843 3504324.043 4285037.681 4711633.169 6517227.209 3178891.033 C14412;C16283 4-Toluenesulfonamide;Thiobenzamide S-oxide M+H-2H2O;M+H-H2O Multiple NA;NA 136.0216 225.8 4;4 136.0216_25.3 5009151.77 4329420.358 3776037.27 4072850.055 4005524.051 3794775.797 1313463.857 1672174.966 3061833.062 2549719.086 1705600.785 2297755.364 2969064.5 1791657.094 4085036.027 1579081.87 2641565.428 3852123.034 2477404.829 2006160.823 2562686.078 2845275.25 15255290.96 1767009.327 2177962.883 1594674.117 3041765.568 3843588.537 3214401.059 2690841.025 2989744.478 1397148.537 5199413.039 2528613.657 3335356.232 4618777.276 1908198.064 3175124.782 1998118.163 2097089.465 2022772.507 2178756.235 2201320.528 2113984.784 2449248.636 2293047.25 2724750.871 3184908.089 2876016.209 0 2366260.365 2834117.204 0 0 495173.811 1616472.905 8130945.721 1501545.252 4125610.612 1877365.256 2497559.821 2060951.628 1098853.64 5735175.092 2200813.905 1847793.668 3651428.049 2929253.319 2888505.913 5055874.992 2628796.203 4480421.34 1887750.104 1537097.181 5472101.598 5272719.737 2400496.894 3660034.614 2950370.94 6060552.588 1951379.171 1492534.3 2665094.34 3686258.696 3985290.031 2827494.931 4985133.301 6139105.805 5499543.417 6444394.704 4897615.929 4800353.098 4158299.282 3361617.234 2861530.538 3422193.819 1171619.807 1543544.229 1809193.965 2523557.95 382176.8388 503090.3789 4355554.017 4707750.395 7652324.252 7976673.716 4836428.305 4722091.38 3421101.448 5016893.517 3264280.306 4191844.046 2958530.805 1555256.853 2324534.504 3513662.372 4574124.749 4817053.148 4806828.322 1477055.79 929042.3076 1322649.154 1603048.709 2647913.794 3285202.625 3734891.27 4405015.983 3851234.612 2280361.052 1799603.503 1885087.574 2625358.871 2732925.445 5312982.762 3495375.617 4338363.613 5645615.214 2938579.405 2566676.53 3093667.1 1706206.035 762574.3214 2917721.914 2641135.991 4816726.279 2579770.141 2544974.899 2495219.066 1945185.957 395256.2769 3345754.505 4138804.21 2283327.155 4145207.968 4106737.078 0 3077582.399 2949905.701 3219396.572 1526390.949 2273220.271 2223718.37 2917986.654 2750847.258 3241857.813 1932203.896 4353949.397 2523071.137 2481422.796 1856833.542 3181428.203 3562908.754 3196962.811 8653224.817 2711268.026 4884313.241 4312050.686 4378361.942 4605186.455 4178560.024 3244134.037 3629116.198 5302149.263 2127508.833 3642857.001 1004038.163 1872863.291 3102179.158 2972330.048 5153952.451 4812583.421 C14412;C16283 4-Toluenesulfonamide;Thiobenzamide S-oxide M+H-2H2O;M+H-H2O Multiple NA;NA 136.0216 25.3 4;4 136.0245_113.5 0 229602.4966 0 0 4699958.593 4988209.412 392209.2609 2085713.726 2774218.208 5736061.927 6810136.316 6640730.83 5355557.224 4239796.351 1585723.729 7150720.227 4903524.059 1867199.013 4462672.542 3141316.47 7423863.836 8845966.327 2122452.391 1812552.147 6244386.497 6300328.357 2265835.671 5467725.855 4029722 2886820.727 2419849.908 2454705.497 5586540.755 3797382.609 4508106.917 6511144.403 7484733.227 4217719.995 1885619.646 2495945.341 2262661.949 5493201.138 8159115.948 4915598.987 6564640.033 6879363.756 451626.565 391404.9613 1324621.716 2368923.804 1810091.261 1638376.621 3024758.288 2831530.75 6039261.179 3202116.854 3781144.263 4325299.397 4198320.952 7247814.206 1569870.871 2602313.274 5368781.284 2746533.58 1777883.243 2402302.053 2207014.42 3794408.405 4210363.055 3898795.144 1320077.596 3846863.857 1208329.677 1072944.006 3681811.763 7694276.383 2855408.491 2143803.661 3231300.252 4116240.217 2379913.004 2006421.131 6423580.737 7843465.6 3050943.731 10509881.9 5048898.332 3575722.247 3595847.02 9425559.26 3135510.444 6520949.899 7242452.933 6578253.125 727231.405 771177.5411 1236637.687 953255.9582 957639.8523 979062.6144 1203353.848 1259712.56 5634009.842 1962726.94 4084068.161 2314012.441 2784888.569 2478694.304 3152096.713 5834291.566 3604503.522 3318332.124 5133095.376 5089300.83 2206583.828 2772374.565 2673843.755 3981098.106 4135336.112 3872000.343 1229003.103 1120993.891 4326603.278 2998799.657 10191859.31 9815759.413 4065652.749 4445224.415 8868070.291 9214029.507 6953540.366 5051256.92 7037101.88 3401312.463 8965381.383 3692528.784 4264036.429 3794487.259 5740569.864 3542083.983 4348579.541 3804794.182 979418.3536 900356.3343 943254.0375 850982.3638 979150.6446 967052.1721 973685.1052 1039577.79 4919993.06 1285606.566 1678738.756 1430386.062 4564454.116 4843923.646 2752804.049 3902532.233 4114643.237 6154964.28 5528680.67 8060962.682 6219522.8 4491208.621 3552542.059 5465242.028 3726051.429 1047246.75 1007228.654 5288612.155 7332387.553 4340901.474 1483461.328 7966971.491 8695397.551 8710758.453 6418136.57 4056502.432 4359136.295 6101365.721 8329437.468 5154560.321 3624665.813 4476065.733 3624522.024 3597740.912 3757358.637 1066720.083 976177.9676 970501.8688 947504.6156 C00830;C08371 Oxomalonate;Oxomalonic acid;Ketomalonic acid;Mesoxalic acid;Dimethyl disulfide;Methyl disulfide M+NH4;M+ACN+H Multiple InChIKey=XEEVLJKYYUVTRC-UHFFFAOYSA-N;InChIKey=WQOXQRCZOLPYPM-UHFFFAOYSA-N 136.0245 113.5 4;4 136.032_122.5 0 718906.1265 441104.852 787418.5939 2027488.805 2017572.537 858345.8075 1744757.922 1508217.32 2496003.689 235398.1362 1350292.435 1778147.158 1183725.368 1534956.756 2714796.522 609019.988 1809842.705 1538500.568 658469.7442 812165.6483 1240968.345 1023396.411 1592421.681 0 1158132.849 1307078.028 0 2383259.828 1659979.55 1406160.473 780037.6157 1682958.011 0 0 1393849.518 1855181.448 2493812.363 2823620.401 0 0 1567711.618 2069399.127 1661825.807 1745183.783 2326382.9 961433.8122 1033952.024 296324.2404 1101234.834 863316.0413 958115.8532 1094624.924 1040197.232 1569439.301 980051.6992 661051.4054 1496312.251 1375768.884 1284208.618 0 0 0 1373050.677 2133297.353 0 1055732.025 0 0 860035.6246 818372.385 0 798776.7745 578197.9937 0 0 0 0 2106815.876 0 0 0 2721860.948 691579.7002 0 1801074.343 0 0 981578.7093 4749742.104 0 0 1492524.011 1470365.47 964731.0733 947548.7502 644597.3487 421885.2034 757451.0743 744980.6178 518001.1237 0 1164648.476 0 0 793401.378 0 0 2630820.115 916868.9224 0 0 3346897.056 0 1114246.955 0 1393921.407 0 922035.4817 0 0 464016.1562 785721.4736 0 1520595.436 0 0 0 0 3754347.304 0 0 2329646.735 836501.0707 0 1290406.912 1182934.076 0 2248945.203 0 1453982.48 0 805285.3078 717166.9011 624049.4914 216634.6614 748455.0975 842997.7222 268386.561 0 1234420.709 0 0 0 1678806.917 1225606.013 1315955.816 0 0 1448291.419 2275660.218 0 1487552.332 2491857.913 0 0 0 0 0 2349598.404 0 0 0 1443499.151 0 3837200.879 0 1309223.135 0 0 939319.3342 0 0 0 0 0 972417.1196 936640.0758 991898.6588 511617.0905 0 - - - - - 136.032 122.5 4 136.0385_163.1 549020.5628 1240198.992 1832772.897 1921859.613 1230373.375 1780055.756 0 1158549.269 1032391.974 1114876.335 1067151.842 885056.1817 1334205.199 1658223.399 1235946.306 1081094.928 1882307.318 718362.0142 602366.6828 780360.503 1415795.58 1600055.409 1962767.485 1365420.633 1415387.888 1447770.909 1855357.48 1684421.951 1217176.366 1801636.962 1635811.18 1597361.014 1943396.199 1190058.016 1011446.768 2115555.712 1851024.387 933582.243 942345.1418 1768263.022 930117.7621 1957782.084 1183990.191 1454051.186 1116553.763 1307205.984 2679578.679 2786116.675 3236024.453 2801493.397 3184032.025 2835558.127 1940242.705 1606902.605 2144936.261 1252855.667 1561932.388 850726.9339 1477334.639 1262164.412 1407013.448 1657868.773 2187252.068 533177.0494 1634126.747 2131772.892 1126004.72 1517006.668 0 1609406.989 1353127.469 1631644.021 0 716865.4855 1070737.393 1653793.637 1304567.243 1011415.406 1384218.639 1798777.343 0 1927379.783 1080138.674 1615183.608 1380797.754 0 1158336.858 873003.7375 1368000.986 923649.7689 1112595.638 1064798.145 1156767.287 1045546.684 1853186.249 1550795.759 1285541.018 2190243.433 0 1955556.712 1303804.645 0 1804811.959 0 1821958.618 1687608.09 1690418.871 1902966.144 1408304.653 0 1567843.006 1220608.63 0 1577998.117 1640658.031 1473741.94 1845239.68 1109060.479 1439587.24 1422298.222 0 1086139.927 1349788.358 1647021.555 2583012.007 2011068.757 1604405.094 1892181.263 1570903.85 2248743.272 1898828.757 1492110.743 2361069.038 1234985.147 1126586.596 1106566.329 0 1599936.367 1675293.909 1455663.34 1502820.58 0 2128912.618 970410.2596 0 1324625.56 1876011.01 188889.3236 1039245.698 0 1448618.655 1577047.383 1801463.028 2055273.708 0 1651884.06 1928256.992 1629386.997 1610442.87 1419758.725 1531862.471 0 1102332.466 1131711.141 1787773.3 0 1557099.494 777090.8035 0 1909782.026 2020429.461 1706707.407 878064.8182 0 1624413.238 900166.9711 1247346.177 0 1971154.494 1982247.478 1847692.225 1975535.006 1885637.111 1733856.31 1241665.909 1671631.852 724388.7482 2079708.828 770616.9389 1808614.457 1466353.888 C07905;C15296 Leflunomide;44-Dinitrostilbene M+2H;M+2H Multiple InChIKey=VHOGYURTWQBHIL-UHFFFAOYSA-N;NA 136.0385 163.1 4;4 136.0391_39 2699882.475 3584256.962 2045745.041 3576657.302 3585645.526 2582886.142 1745116.631 2237761.278 2128182.388 1491553.021 925784.9974 9919049.411 7162038.96 0 1110475.079 4817690.579 2730318.025 1789295.72 3375685.29 0 1990444.601 2986466.204 848570.2776 3904066.741 2551057.571 2511939.217 4912497.7 2712467.987 3550357.313 0 3638745.445 0 19342550.11 6593767.848 5184331.056 6822646.647 0 3263796.762 2216407.558 1583567.502 2144910.413 2855795.332 4490449.807 2027628.451 1905486.871 1989670.086 2491619.61 1660193.134 3023497.433 5017614.782 2406310.515 6277906.049 2237125.585 2478348.099 2929074.663 2605142.229 0 0 3402207.581 3462694.784 8709826.434 0 2975275.637 2829245.625 1838174.779 4083298.488 5724889.227 2788480.06 14094008.9 1683188.384 2344145.296 0 2054258.665 1791554.576 0 2771454.684 3146184.767 2458693.538 3815872.916 3217492.755 3175249.304 0 2328908.448 3030518.764 0 14195563.51 0 5415490.986 0 4258399.084 1745621.359 0 2127761.489 2435193.615 2848683.836 3414865.277 6124507.226 2530163.886 2659893.783 1919677.177 2629835.757 1920637.718 0 17568946.16 3055011.175 1983632.71 3113677.13 2340416.161 1264689.641 9862363.708 12141322.83 1758922.671 2972799.093 1969388.597 1983990.256 1837249.628 1662334.914 7368099.033 2450501.613 2158081.137 1834005.76 1682913.05 1543561.631 3214464.15 10238309.65 2786418.967 1994750.421 4016350.054 5738642.536 14294482.38 2121908.582 2924490.112 2976105.163 2173308.613 2584810.247 1702090.313 2747116.207 1364148.953 2076225.259 2162131.833 2074718.554 1931935.544 4447413.57 4204955.557 3506481.884 4493755.275 1915313.877 6386474.573 2105394.182 1750920.485 3075454.235 3585429.491 2130332.527 1490196.865 1903541.385 869469.3892 10498731.64 0 3964270.516 3467828.018 2627043.565 2457637.912 4624004.209 0 0 5232186.525 354862.0581 2504012.266 2128700.136 1587205.822 2550986.162 2600458.32 1739661.958 3277732.958 2312560.241 3526822.783 2449166.597 3705689.808 2748591.498 0 1962484.015 2808508.939 11689043.44 14148829.37 3502487.916 1733454.053 2334707.931 5424394.988 8515441.468 4059614.621 3387450.363 C07905;C15296 Leflunomide;44-Dinitrostilbene M+2H;M+2H Multiple InChIKey=VHOGYURTWQBHIL-UHFFFAOYSA-N;NA 136.0391 39 4;4 136.0482_54 153936566.5 117442637.4 103060537.8 92682306.75 182858012.9 182002246.5 261361903.1 244450741.8 226039258.2 250827106.8 217319766 200458099.4 188398171.1 283456755.2 246588863.9 258725470.1 215981679 256115090.4 273755907.8 277451287.6 289446462.8 219141894.2 190220504.3 198438508.4 213861620.3 216248421.8 242285847.1 265126326.5 287936532.1 172536061.5 270954827.1 346563181.1 234952715.9 240705474.5 1203110214 200778693.6 264621217.2 286554593.9 369245345.1 302620968.3 271975644.8 298787244.5 252086145.5 307887580.7 232772331.5 241165629.8 118489622.2 112686041.4 139736323.2 13424176.55 6852535.47 4100686.356 153708096.8 132483087.5 193730971.5 185083872.5 131871882.9 261621396.6 744655718.1 178848055.4 218046180.8 211597935.4 138203640.2 386477279.9 235618378.6 266192053.1 379446410 201781049.5 502169253.9 302711012.9 275127966.3 278934550.9 172080466.1 172300497.8 307834934.5 555760571.4 336312127 312900147.5 357214554.1 324993023.4 356659551.3 356757010.1 314967117.1 367148561 358099427.2 218146364.5 384406018.4 439770875.5 260413585.2 340619081.8 381904433 347534326.3 191397036 186910459 0 0 9174382.15 0 0 0 121375385.9 116185286.3 320654230.5 576821055 216483465.8 288193436.1 400842426.7 478287250.3 317582221.2 155060824.6 268399886.4 272144623.7 332232681.3 287878233.2 260379814.1 416756582.8 319191357.1 277586202 298119298.8 273240286.4 135947026.3 135451865 348060349.9 323167349.8 265452874.2 356124210 286898194.6 589069963.9 343707500.4 183820487.1 296455094.8 322322208.7 388424223.9 524047700.6 327456352.6 350791893.1 367677821.8 352296632.3 310173666.2 340557604.4 145699955.3 159063279.1 0 0 0 44840406.79 44541242.89 45602707.13 191812509 203071169.5 307524008.7 370998427.9 290607105.5 332309191.5 299562194.3 302686562.6 176481292.2 133155357.1 262631912 348119185.1 253517247.1 310947463.8 61097950.83 57452832.39 41652707.89 401549177.2 318563436.3 196378330.3 195419264.2 315072341.5 335908849.2 226974529.3 287546521.9 338078243.6 255915169.2 584389130.7 341632277.9 285664396.6 463461086.6 316725295.6 312713189.7 287161295.4 378766407.9 729558039.8 439261235.8 204618892.6 210057694.6 44253227.32 45197084.51 52768860.42 91704646.08 - - - - - 136.0482 54 4 136.0505_88 0 0 0 0 548384.021 0 596976.9925 2271884.354 2343364.462 4901576.408 3980198.078 7077898.438 5704456.056 3275685.293 2933340.814 2720900.361 5432783.604 1123390.165 1507188.361 683463.5792 1382387.204 3143705.07 3898712.389 3137492.234 389746.2659 515688.0422 1348618.994 0 3029098.906 0 2930405.733 1700897.613 3067695.334 1900395.205 1173476.811 6177843.838 4347480.855 2215509.399 0 2013453.594 2105570.74 3956036.965 3309003.362 2042260.475 529005.8174 786040.2334 0 0 0 0 0 377439.6402 0 0 3255626.793 0 0 3228166.475 0 4435953.149 0 2155580.999 1091094.857 1670171.413 0 0 0 0 0 2967944.856 0 2799431.464 0 0 2912343.936 0 0 0 0 3429444.405 2111696.458 0 0 0 0 7147596.482 3031774.128 0 0 4654770.46 0 0 131188.1751 0 0 0 0 0 0 0 0 0 0 0 3534804.956 0 0 0 0 0 0 0 3192971.599 2841282.941 2362422.624 0 3137478.976 0 0 5222623.223 0 0 0 0 1799582.684 0 0 0 6275357.696 0 0 3639205.667 0 0 0 0 0 0 608172.943 0 0 0 0 0 0 0 0 0 0 0 1795416.458 0 0 0 0 4609624.538 85004.76312 4014935.191 0 0 2401153.964 1475226.838 1093330.321 0 1274999.732 0 1471463.14 0 0 0 4024620.892 2069196.425 0 4964387.636 5484529.376 0 3625825.407 0 2333971.062 4792462.398 0 0 2588843.482 0 3408219.329 0 0 0 0 0 0 C18395;C18511 Cadusafos;Nitenpyram M+2H;M+2H Multiple NA;NA 136.0505 88 4;4 136.0556_128.6 464111.8455 329189.3555 383526.2127 400441.4513 0 1480664.064 0 0 0 0 0 1547610.511 0 0 0 0 0 0 0 0 0 0 0 0 0 609891.2442 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 743957.3887 236629.6264 313685.4922 418278.0344 354476.6755 526363.3585 231061.8001 548100.3895 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241682.0046 241253.4608 216682.8916 223118.1097 272742.4878 323063.8375 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2430326.823 0 294021.0832 178982.5139 348335.3466 220441.8318 211442.0501 256364.9726 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2912593.264 65321.59202 85260.17565 479511.5876 1189791.702 C04583 6-Hydroxyl-16-dihydropurine ribonucleoside;(6R)-16-Dihydroinosine M+2H Unique NA 136.0556 128.6 4 136.0618_136.1 730258.4512 2932766.946 1438118.384 1256525.294 1615536.299 1500204.942 1159753.228 378273.1176 1020900.761 812864.4948 1707643.959 1580075.531 1619979.097 1467354.536 1594190.328 1652512.957 1448279.372 1254473.43 1536895.812 1531107.265 1360428.99 1267000.165 1228790.984 1466736.458 1333317.118 1258882.321 1696286.05 1413657.32 1619679.504 1438691.171 1390152.194 1341876.48 1422072.819 1502128.201 1340873.314 1246923.288 1288973.417 892027.6359 1139708.806 1333808.529 1264860.143 1413863.669 1387692.476 1286494.323 1225257.38 1261131.331 1041240.659 882932.2994 1977770.9 2094243.427 1310501.419 2048799.614 1787356.738 1306308.979 1941644.869 1939103.055 1347245.744 773981.0336 1302447.577 966288.9595 1172392.475 1411217.35 1777789.491 1572542.172 1233284.635 1136925.751 948559.8571 1363395.417 1402540.073 1442949.246 1163534.466 919839.557 1408135.166 1403111.783 1276330.856 1315305.124 917692.3728 1412239.37 932804.8132 1272412.556 969313.0297 844766.0016 1293426.178 1257809.757 1243741.243 1196315.46 998815.59 932958.7703 1432537.06 1102761.273 1270662.436 885697.2898 1187565.464 1165175.965 534540.9391 1438867.557 1375780.139 1753980.93 1610430.615 1163771.266 1779160.744 1229900.671 1399645.768 1806282.493 1147760.705 1381026.526 1693624.959 1447605.108 1556891.117 1878046.043 1426186.609 645098.9444 1220141.334 1477070.457 1452594.641 872792.7059 1544712.055 1216498.251 1207991.425 1437898.678 1478497.89 903663.3525 897893.6983 1238229.337 1363307.258 1241226.729 1208952.405 1401496.463 1341072.467 1089210.078 1132056.253 1219102.612 1408860.371 1324241.294 1334601.513 1189944.992 1169678.589 1292628.588 949635.9492 1063917.43 1128869.366 1259209.457 1366008.797 0 0 1055634.466 967109.2506 1304810.196 1100329.175 1545212.045 1253514.444 1288921.115 1431194.292 1078094.708 1367270.376 996747.302 1813793.427 1254759.521 1273651.49 1386624.802 1213236.083 1239434.401 1331278.874 1302307.71 690861.9885 1458024.872 1423300.266 1661081.525 1195034.242 1293810.355 1206918.206 1395061.919 1396494.824 1363781.788 1149077.855 1966643.83 1510717.482 1311968.559 1506370.622 1321347.665 1211150.045 1160981.266 795787.1221 1999926.044 938966.2403 809077.4303 1117168.309 343863.5192 779001.5861 1342530.576 1075732.619 - - - - - 136.0618 136.1 4 136.0618_241.5 2136910.358 1623460.141 1335812.453 1889001.514 1202232.814 2223558.561 2018018.727 1669748.37 1226721.503 2028344.651 1437708.833 1381984.034 1141488.72 985709.6788 1387734.022 1631144.037 1018984.481 1575119.711 1632589.936 1156607.235 2233179.659 2249654.281 1575737.217 1779339.849 1897563.889 1643856.618 1489682.136 2566348.471 1812274.924 2077240.474 1518199.441 1597134.092 1703140.479 1522608.974 1293134.031 2278414.107 2802729.001 1496037.768 1620440.491 2180610.598 1821020.837 1734286.303 3574486.15 2048720.368 2288496.522 2780924.848 812871.6252 975956.4468 3730957.002 2069793.487 1895286.717 1739560.916 2313224.972 2326085.266 1142985.734 1437341.061 2177417.359 2247971.07 1871588.942 2048237.784 2199540.852 1189936.684 2265413 2996102.581 1152739.729 1600480.894 1788669.009 947708.2719 2559852.2 1129086.185 1877257.995 1198430.926 1104341.619 1730783.926 1893149.232 1477597.135 2430997.638 1981505.27 2383115.88 1376633.41 1943366.039 1141849.827 1882996.179 1218069.315 2605209.538 2943832.491 1704220.663 2884225.036 1570335.607 1347524.102 923384.0607 2331885.7 1613400.489 2028226.876 1254316.131 1203894.225 556598.6627 1099771.082 1564392.937 1437420.755 2000560.481 1459401.868 806232.8235 1938936.501 1717983.752 1041424.08 1342466.565 1330561.899 2723641.626 3646789.327 2263455.236 1015715.502 2191007.565 2318509.369 2324857.703 1123027.44 2529633.456 1511446.591 1768837.555 1103868.926 1324520.053 1306183.378 1448234.717 1769985.34 1833442.404 1703349.569 2128965.854 1888029.833 3323531.891 2446717.553 2513440.243 1457488.352 2914454.872 1528380.237 2256037.28 1149874.073 2845621.152 822638.4686 1984731.81 2307194.326 1716669.264 771898.1797 815360.6204 1408314.876 673135.1192 1856794.225 1163800.532 1110865.569 2240208.847 1104952.487 1924663.407 2066937.244 2977500.744 1046726.123 2195082.207 1476551.246 1309596.996 1701846.605 833532.2451 1822601.725 1692206.629 2146128.495 986811.6268 954105.8346 851014.293 2238921.078 3211100.706 1676319.639 1922522.69 2558479.03 2022874.213 1848532.607 1396994.802 1806267.48 1823766.935 1796415.421 1911774.699 1884849.127 1865080.356 2151966.975 1277488.018 1250093.165 912714.9699 3368323.682 2737803.327 1148783.541 1450832.802 2931404.281 1197225.699 697994.952 2158651.298 - - - - - 136.0618 241.5 4 136.0618_42.7 0 2144547.018 0 0 13690863.29 12956486.35 3607928.178 12186449.93 2592003.742 6313366.077 5402971.946 17755281.17 8687200.181 4982129.737 6349636.47 4649529.348 20129950.33 28659579.88 8704339.054 9206233.892 14155280.27 2442024.845 18640677.78 6698692.453 13793088.6 13959718.5 12908510.51 16432044.69 7172226.229 6663172.826 7889322.544 8953673.275 6695086.609 14282922.94 1837091.866 8551596.96 8865197.551 916828.5521 2457452.135 5524545.603 3415061.036 5811061.164 9610610.749 9554419.041 11578192.44 12785425.57 679004.9001 0 847722.723 621488.8765 0 0 22419019.73 21449638.46 9499394.062 10263243.54 4831099.305 6460422.852 10475231.04 5212413.883 6225329.714 5162268.048 4786954.338 5658331.49 7316899.818 3864960.211 7201041.255 8850001.085 3986407.27 9312627.879 5621041.27 4757030.996 18675553.84 19849211.52 8783727.827 6776982.785 11317284.4 11240498.88 4291498.835 5367506.491 9946135.424 3288555.477 11620225.7 6558391.414 10527984.45 6700476.793 10480169.13 6979972.199 4646513.999 5732114.844 5796786.52 11607092.05 22187608.3 21391353.35 0 0 0 2376256.026 2396435.776 1491081.414 12280847.49 11615455.44 11519822.69 4557525.943 8138206.297 3923960.643 5827778.977 3873485.709 9610004.066 6741852.772 4718324.262 3381637.027 7390586.845 6824537.979 7925552.575 3214126.998 6390118.257 5167462.015 9684220.913 8600101.523 11989984.63 12917979.75 4457060.989 7210811.885 6068789.635 7522168.824 7695165.707 6760346.192 19104267.35 13116012.31 7474705.051 11596340.7 42094712.34 5488804.476 10328023.37 6285756.474 6651076.234 8324637.895 5889700.108 9198042.375 12528228.69 13092318.13 1839438.751 1806639.35 1917690.814 1321379.826 1043410.642 1443878.071 13729799.23 14712658.99 18816229.35 7639031.225 4475074.234 6556904.889 5903179.369 5008048.655 4881387.559 2471539.28 29114980.65 11788823.91 11432385.75 10110949.42 4669254.582 4972257.494 2663564.595 16000850.62 14528981.17 16057807.94 16774414.89 7688014.968 8261788.022 6110052.321 6332153.236 7561643.176 7354401.436 4239933.294 3907989.348 9893558.985 6699811.424 8915278.509 3987430.725 5329332.814 3660471.175 6876250.245 6753981.691 16885093.35 17538547.94 613861.5864 684932.8194 0 1601592.928 C00147;C00147;C00147 4-Hydroxy-L-threonine;Hydroxythreonine;2-Hydroxymethylserine;Adenine;6-Aminopurine M+H;M+H;M+H Multiple InChIKey=GFFGJBXGBJISGV-UHFFFAOYSA-N;InChIKey=GFFGJBXGBJISGV-UHFFFAOYSA-N;InChIKey=GFFGJBXGBJISGV-UHFFFAOYSA-N 136.0618 42.7 1;1;1 136.0734_75.5 0 460325.665 0 518864.639 398173.9877 1164095.215 1192318.819 821155.5051 627644.3524 1613855.548 1369908.303 1347565.483 0 2037240.95 2570415.045 3381272.327 1876100.029 1551947.842 503381.1225 880460.8057 924416.437 999555.1019 569765.5351 886116.8025 879775.461 1603438.31 528453.606 2357017.476 2232938.176 3743667.623 1893625.229 1371146.61 105164.2692 241879.0978 1288778.584 1420949.783 496914.7204 1022859.162 885583.4638 766828.7646 1536704.489 1742499.126 2817319.523 2946463.636 1857370.791 1075968.098 0 0 0 687235.4649 1560176.326 1134747.832 607895.2067 303027.295 2080126.197 2195697.379 2166540.344 1078925.192 1095644.697 303406.6232 976199.5721 753424.9544 902030.7481 827931.6856 1106847.957 1007862.571 1131659.796 1539553.447 763781.9932 1143997.771 297508.5067 889044.573 704968.6919 706749.7901 1100372.128 1272596.004 2495254.334 2502473.558 2064370.636 2761602.999 2992353.318 3576652.356 3425967.524 2622659.173 456708.2376 514036.9271 1323771.693 1098579.403 797966.2163 742371.754 442050.6933 1053662.083 527491.449 2347662.262 1595559.575 1030279.447 1139826.796 1134682.548 2087360.566 1128316.69 421725.8956 397643.1884 1442947.915 948795.6601 853423.1781 725257.0256 562543.9531 1792934.031 269612.3344 3111356.101 3220510.32 2208674.349 2356697.195 1601126.381 3139057.889 1640482.123 1815721.653 956577.8292 691631.8634 1356157.531 443395.3463 504648.7165 1329161.788 1167572.114 609460.9234 583379.9016 941702.6483 2321382.914 2337690.287 2241991.923 2180176.854 735649.066 1338293.322 630816.7554 2190828.233 492103.1604 870471.7775 445483.7259 1325528.232 423080.0855 892659.5034 1967945.785 1085466.712 1625988.713 2047197.256 924721.5225 1131134.362 1425883.537 617457.8365 372876.2117 1061297.327 1187237.393 352912.5532 754310.572 1118600.945 1457211.938 1531007.977 2621048.081 1690924.149 1448990.532 1358412.587 1822319.34 2330556.168 6080827.914 0 912291.4056 937144.3795 599365.8419 665422.6454 1980533.091 1528447.39 2338807.521 1273195.39 522645.3185 1369628.656 1503990.982 1373092.179 949245.5373 887644.7307 1267665.852 924043.7911 1287319.609 1313322.049 1954840.1 2238405.874 1468486.388 982408.5476 1036105.866 871974.1776 907696.8678 1184379.608 C01412;C02845;C19237 Butanal;Butyraldehyde;Methyl ethyl ketone;Ethyl methyl ketone;2-Butanone;Butan-2-one;MEK;12-Epoxybutane;1-Butene oxide M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple InChIKey=ZTQSAGDEMFDKMZ-UHFFFAOYSA-N;InChIKey=ZWEHNKRNPOVVGH-UHFFFAOYSA-N;NA 136.0734 75.5 4;4;4 136.0757_242.8 2169425.262 2124852.275 1976963.536 1682307.635 1808090.447 1942257.136 1762431.965 1416270.939 1243439.248 1892249.152 754641.6583 1502091.866 1759422.345 1463286.441 1457121.967 1667422.209 1526598.514 1041779.974 1544416.282 918640.8406 1317909.978 1178027.447 1179763.338 1238164.82 957463.4051 726279.8462 1204809.426 1405922.946 1900146.21 1888863.368 1461309.095 0 1043481.887 1071739.66 1338401.193 1581051.919 1549282.371 1475455.421 1228671.993 1138594.779 1254593.394 1460142.412 1658632.098 1214017.198 1018407.233 1254117.701 1280684.987 899828.3853 1410129.919 1067607.669 1195685.891 1582094.44 1264112.618 1089646.482 1341046.203 1322398.48 1217700.402 951557.2692 1575503.545 1683343.417 1417001.685 1277630.982 1418352.947 1831842.387 3358655.084 2843561.278 2101021.481 1509103.842 1480486.938 1308235.189 1367434.348 1124056.485 1183020.199 933655.8624 1821309.812 1538180.66 1665940.6 1460769.651 945077.9556 2021196.18 1230074.466 1578180.198 1692443.985 1333610.737 851179.5175 1322296.044 1080454.454 973064.8276 674975.896 1266622.813 1050154.157 893480.982 1207195.003 857588.5373 1182069.272 1814566.831 1342229.439 1830195.412 2141396.868 1413602.03 1198511.486 600513.8138 1168350.624 1713642.212 1574018.25 1939665.908 1346107.286 1170977.928 1418025.12 1566673.944 2737151.853 1115744.586 2060925.6 1056319.003 1082599.053 1536044.768 1579499.814 1491662.049 1035018.334 1223072.83 1039481.52 565428.0697 1683939.541 1778285.032 1381678.472 1366748.501 1632265.459 1281017.563 1351759.358 1296203.296 529903.2088 2030865.952 1295802.33 1130662.879 1489758.821 1573775.335 730955.6404 956577.9808 715442.5157 1382841.665 788190.7008 1252607.718 1261843.964 1246233.906 1261395.504 1372689.402 892064.5446 2619925 1616792.8 1836498.711 1356198.94 437946.7489 1165206.066 1274073.857 1513907.762 1751563.004 1601455.936 1068970.555 1919971.802 1211969.655 946024.4686 1013069.222 893853.8543 908747.8087 776737.3509 1890566.283 1280924.755 1212217.352 1947412.346 2317155.702 1560743.652 1789453.417 1388830.143 1222040.882 1411184.463 1249301.478 1262112.1 918092.8145 1761953.425 1450135.823 1179443.422 831485.0853 1536489.16 1733446.043 1086741.543 1381083.251 514161.3792 1763469.599 1589302.984 1578076.552 1041372.555 C02505;C07565;C15561;C16075;C19714 2-Phenylacetamide;alpha-Phenylacetamide;Acetanilide;N-Phenylacetamide;N-Acetylarylamine;N-Benzylformamide;(Z)-Phenylacetaldehyde oxime;Z-Phenylacetaldoxime;(E)-Phenylacetaldoxime;(E)-Phenylacetaldehyde oxime M+H;M+H;M+H;M+H;M+H Multiple InChIKey=LSBDFXRDZJMBSC-UHFFFAOYSA-N;InChIKey=FZERHIULMFGESH-UHFFFAOYSA-N;NA;NA;NA 136.0757 242.8 3;3;3;3;3 136.0758_51.9 22624211.86 22889471.59 21252009.61 21316699.45 3678383.222 3794018.892 4278896.268 2092717.375 3904268.855 3139481.14 9053201.84 10502703.14 42040910.53 3472376.059 8018099.176 11865133.63 9187497.125 3725858.62 2155380.364 4945748.969 4909727.652 5719141.126 6176949.04 3886002.924 3402643.17 2875727.132 5261299.634 3437809.173 4689738.799 4840629.838 3617073.93 3007257.912 9757653.233 4924414.48 7264181.232 3856243.252 10935507.83 6365312.391 5690328.778 6160329.491 4759469.308 4824325.447 2367054.551 1363179.211 4086904.108 2804210.377 16398560.05 15089793.62 19319738.96 28543437.44 26776737.43 26897868.29 4054476.493 3111685.253 3642973.773 5706347.855 3554740.371 2654383.188 10931044.63 11533613.68 3876961.28 6583573.151 3911922.327 4076046.91 3494724.07 4946089.362 5079827.888 8599968.985 6989868.675 6429655.064 3070744.582 2176870.763 2427552.182 3313217.037 6316014.236 4335300.408 2556708.424 4245009.092 3687704.444 4959264.799 2737182.041 4661432.085 5643069.608 8769637.131 6016543.863 26904186.31 5637935.763 5313092.005 5824812.908 5978939.705 3744782.603 3238322.798 4163394.816 4325383.269 19728971.69 22769647.81 24833226.55 18010730.68 18209435.94 17972649.29 1817850.75 3983620.306 2671309.417 3748595.291 24710304.38 4836362.347 4255468.211 6892722.972 5036933.918 5975404.847 20216610.83 3077664.185 3987174.313 2164993.411 3595759.24 4617340.923 4439605.382 3029036.002 4718482.564 2782401.572 1753990.973 3299245.172 4517159.479 7671318.972 33223442.51 6559463.47 6953393.937 3367002.066 6893215.232 28314204.79 2252007.683 6205814.199 10769108.22 7961773.241 8897008.629 5344291.803 3516345.882 4384257.105 2600550.949 6508772.465 3180330.297 2995276.459 15628221.76 13934648.92 21487873.65 27648288.72 22856411.81 24777561.15 3332634.836 1918002.469 0 4714166.712 4184681.097 4480946.747 4820302.966 3941973.168 3730471.022 6748037.932 5073018.8 7438706.885 5205920.756 8636418.688 2792142.181 1284527.85 4435588.811 7478784.769 7652596.514 2917652.064 3412297.827 2917286.196 10579525.65 4356372.332 4371150.959 5549680.13 7585117.963 6240793.474 2575547.162 9119531.952 3868750.651 4493961.395 6063868.451 5023748.363 4250231.41 5280623.724 6023541.844 3596271.974 3813793.548 23673200.15 21671511.78 25912619.45 22849907.25 C02505;C07565;C15561;C16075;C19714 2-Phenylacetamide;alpha-Phenylacetamide;Acetanilide;N-Phenylacetamide;N-Acetylarylamine;N-Benzylformamide;(Z)-Phenylacetaldehyde oxime;Z-Phenylacetaldoxime;(E)-Phenylacetaldoxime;(E)-Phenylacetaldehyde oxime M+H;M+H;M+H;M+H;M+H Multiple InChIKey=LSBDFXRDZJMBSC-UHFFFAOYSA-N;InChIKey=FZERHIULMFGESH-UHFFFAOYSA-N;NA;NA;NA 136.0758 51.9 3;3;3;3;3 136.0869_91.1 0 0 0 0 0 0 0 293161.8674 233097.7144 608295.8014 1075141.828 837081.1545 303747.5201 392851.3541 134937.3036 197525.5103 1430146.878 0 247612.5421 0 193674.7182 0 462333.9216 760047.0851 0 0 1226448.03 301983.5991 876416.6535 0 543158.9325 162337.0182 304498.2346 0 0 0 917447.4123 3545435.1 0 0 0 554340.9642 438875.5345 163376.0484 0 0 0 0 0 0 0 0 0 0 0 0 422511.2898 227678.5737 0 380136.4129 0 564551.2119 0 265896.4605 377870.3429 0 0 567584.9645 0 687605.1336 352782.3881 0 0 0 0 0 377137.1097 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209476.2451 0 0 0 386468.6805 0 238886.267 0 915625.7745 286711.5986 274950.3417 0 0 0 0 0 0 0 0 0 0 389263.154 0 0 0 0 0 0 0 0 0 248681.5951 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1755953.772 333305.6321 0 0 0 0 0 0 0 0 1281635.539 0 0 0 0 0 0 0 385149.3504 345324.3816 389886.0853 0 0 439762.7309 0 0 0 0 545874.7335 0 0 0 0 0 0 0 0 C01998;C02009;C05135;C16399 Acrylonitrile;Propenenitrile;Vinyl cyanide;Benzimidazole;4-(beta-Acetylaminoethyl)imidazole;N-Acetylhistamine;24-Diamino-6-hydroxylaminotoluene M+2ACN+H;M+NH4;M+H-H2O;M+H-H2O Multiple NA;NA;InChIKey=XJWPISBUKWZALE-UHFFFAOYSA-N;NA 136.0869 91.1 4;4;4;4 136.1051_18.5 1193954.417 324003.9439 2646668.644 2461279.188 3236881.436 3433480.965 2130524.662 227527.8956 230184.9998 679735.3978 189823.1285 2138182.463 183951.9755 245929.5599 1630618.007 879094.1993 1556162.286 266900.914 150637.8482 875325.4192 236446.3827 254015.2123 1562683.7 1600109.626 4821228.181 4740892.824 220665.6766 318658.9374 289369.3789 257781.9637 1195908.149 1076308.212 195056.1928 220233.0304 0 244450.5221 1845660.511 208172.6023 646091.8988 147987.383 1061626.456 136500.3126 198135.6159 246215.04 940642.457 1939230.858 3389530.675 3037667.219 4144327.546 132269.9889 1559707.965 2133079.901 1170758.917 1482787.089 481662.7004 154093.5141 2284144.101 154120.4729 132440.3556 1361851.949 377287.9041 619723.2008 177425.7735 3429784.101 192597.0221 116091.854 4447250.291 157325.3764 0 1522679.054 119969.1317 126165.5019 5644194.909 5921128.501 715965.3809 1683674.929 1134360.586 189260.8341 179601.2985 160176.3065 669685.3039 2365430.065 128592.4295 644232.3941 143363.4441 131718.2114 0 978684.5219 1698500.659 1106439.752 1018336.569 112620.0746 1130382.971 2906877.072 3185229.111 3174162.295 3720301.405 163143.3228 1709251.679 2119577.155 1048345.555 2102279.796 1281678.37 178669.5457 172829.8164 3374689.251 722881.1845 1189911.12 136264.4541 1201887.919 231185.7782 132531.0453 1097103.092 592416.6164 198511.1273 2105454.449 460618.6381 79703.34662 167340.6173 634604.7629 4765801.85 5874835.609 135980.1932 152335.4812 994324.1355 0 879537.1635 791700.3871 1745515.69 197607.2475 1207950.523 1962884.554 153993.6113 859413.2394 834138.7877 207045.0565 755319.7071 195120.7499 853387.9558 1209841.642 385613.1871 1800409.075 3274475.617 3295416.399 5555416.402 166129.2843 1490368.756 1674784.645 283830.4179 1385409.108 154492.8231 1340723.78 905455.7142 183206.9928 195716.2191 563382.4292 165098.9853 0 794788.8567 1294156.585 163457.156 0 114449.6348 182379.0631 96219.32127 1835629.014 452708.5567 5608908.635 5723832.72 740621.6056 138969.7131 339944.5009 477823.6951 1955123.868 1580666.622 4047624.762 1422796.639 148422.0503 2963101.515 1591051.657 904964.3549 895535.5029 102746.988 2232693.972 449284.9019 665701.0591 2086779.483 2874372.278 2771917.007 3987658.8 929347.182 C20334 126-Hexanetriol M_[+2] Unique NA 136.1051 18.5 2 136.1122_17.6 773138.9852 175632.7858 1757454.537 1992661.252 1132399.004 1696384.337 1005966.401 2310345.108 126741.477 375680.2377 795763.3636 120216.0517 53254.30544 102544.9807 915311.9191 526792.0692 88143.56941 689616.7707 75505.7917 1308941.856 84456.33047 0 1368490.446 1629436.109 1637976.579 1803791.178 117882.9408 0 142179.5135 105718.5071 398745.102 1258046.768 97972.45138 2312454.033 0 71237.24652 1209978.226 97515.81807 146919.7128 99760.68154 1200889.871 1146594.817 740887.755 3247286.83 1833945.5 1615129.893 104450.1855 116420.6628 211849.5159 55944.08056 0 1227329.964 1199865.477 1159151.21 543266.1902 322368.5949 95730.35739 0 76952.49192 1497207.872 503882.0208 1505791.78 358298.8852 133983.3769 624992.1732 0 1220498.675 84120.1133 0 2243343.617 631452.6234 1382622.163 1421079.963 1594819.204 432813.0183 1691406.96 61178.11935 2060986.77 597544.3729 527682.5027 3061040.225 3371548.478 1047238.171 60655.96295 2145247.876 9106.50513 1928255.843 1296968.262 514304.7357 2206426.527 642051.4426 72580.82935 1366327.578 1337053.77 59171.30849 29646.06118 64030.61946 141664.6635 136682.8146 145333.4183 872002.9785 1006819.305 1343070.666 1621773.987 2324452.212 616072.1781 576059.7318 706714.8276 375906.3642 2202454.398 183848.5339 1934289.614 490198.1959 132036.703 585227.0356 480456.0533 413535.652 553021.1358 136771.8557 2202692.19 1022367.188 878383.0343 1938011.531 2347018.89 133410.2928 198719.836 132734.628 1594650.631 3294141.091 831135.214 1004262.516 114876.914 374162.4683 572312.1495 2938335.52 1472183.387 166860.6727 1409023.924 811457.9191 441382.4667 1074843.816 1238493.741 151379.5701 151800.4201 561417.7104 309443.6766 739575.9533 298902.5283 1699534.856 1648239.559 585426.3304 833501.0003 2072976.399 335689.5566 309307.4624 914348.0291 290103.1836 0 1499486.34 1580015.052 1723619.179 0 328939.7052 341382.5399 281562.7425 1224755.215 374246.6458 1815311.665 1717434.955 898006.6649 438286.9116 0 1917152.596 1874777.885 709995.7221 0 306316.545 303023.2512 174603.6329 260931.5951 337129.7084 265379.812 229777.1715 0 891285.7953 1950075.39 1797762.728 286089.2101 298247.5405 286600.2551 270626.7177 C07514;C07884;C19539;C19540 Amphetamine;Dextroamphetamine;245-Trimethylaniline;246-Trimethylaniline M+H;M+H;M+H;M+H Multiple InChIKey=KWTSXDURSIMDCE-MRVPVSSYSA-N;InChIKey=KWTSXDURSIMDCE-QMMMGPOBSA-N;NA;NA 136.1122 17.6 3;3;3;3 136.9681_191.9 0 0 0 0 1161081.816 1279553.771 0 0 0 0 0 0 0 0 0 0 0 0 0 0 518748.4384 766955.8595 364893.9117 0 949605.6441 1177092.62 0 0 0 0 0 0 0 0 296695.7125 0 0 368076.406 0 0 0 0 365026.1081 0 1299700.103 1538995.678 0 0 0 0 0 963907.5991 1114939.829 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 880254.2914 817819.0185 449307.8214 440928.3547 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 713805.4133 0 0 0 0 0 0 0 0 356057.1341 0 0 399924.7787 0 659679.4861 0 1119110.923 0 291386.4711 0 1022369.511 811116.3003 1281055.594 986074.8652 0 0 0 0 0 0 0 0 591557.1243 0 0 0 822740.1633 0 0 0 0 0 962087.3405 1337806.109 0 779070.5642 338716.5439 0 342073.7343 0 0 547714.6551 0 0 0 0 1326123.601 1523381.24 1384530.019 304545.2076 972585.6783 959917.9943 1079639.007 0 243737.3854 0 589146.7396 317886.4115 645587.7039 0 0 0 0 - - - - - 136.9681 191.9 4 137.0166_43.3 0 9140386.899 0 0 2103898.702 887760.0619 507144.2114 1323139.293 0 0 0 0 0 0 0 0 988685.9874 657484.7163 957890.4022 0 773575.5409 1621503.522 0 0 532778.7821 1226378.8 0 0 282646.4322 0 0 1997342.518 1172281.259 0 0 0 0 1113029.618 460578.9956 0 428723.7085 0 620819.6785 0 456772.5215 1601324.248 0 0 6765402.098 9058741.11 0 0 514871.0375 515425.9653 337068.4171 703408.0309 0 0 0 0 1254953.967 0 0 0 0 483213.0882 0 0 0 1412362.162 0 626827.9957 415023.0678 375003.2736 706511.6865 0 0 0 0 0 0 0 0 0 0 0 0 1545228.336 484749.174 696938.3535 0 1147585.381 373872.6128 0 0 0 6485658.406 7394015.488 0 0 180061.7855 239703.2832 0 0 0 1147299.702 939364.4111 978132.5908 0 0 6038619.989 529469.951 0 1734404.938 0 1021484.162 340315.4189 2268634.868 0 0 177533.6493 219638.5757 0 950196.217 1357347.879 0 235465.4497 0 0 0 0 929845.1452 530453.6859 0 0 539303.2794 1019676.404 616842.7661 823019.218 347313.4732 801841.6659 228119.3802 0 0 6566113.659 7627043.751 0 0 204133.8697 191584.0892 1731614.11 564030.9857 697304.6957 776874.924 0 0 0 0 1050193.59 1443845.872 577504.0274 0 0 0 0 0 0 510349.4093 182995.4452 981067.9871 885445.112 0 0 0 0 0 0 0 0 817852.3867 0 539697.1167 0 0 3612211.508 719330.0384 186661.855 0 0 7060580.076 0 C07458 Sulfanilamide;Sulfamine;Prontosil album M+H-2H2O Unique InChIKey=FDDDEECHVMSUSB-UHFFFAOYSA-N 137.0166 43.3 4 137.025_16.4 233545.6118 3419202.072 180113.9349 176266.2969 157590.4714 188957.3714 443858.9731 0 267985.4542 0 1550310.071 2859861.212 123988.3978 943030.5368 168718.0317 0 185572.5927 910693.9435 0 116403.38 72562.39086 17439.60854 1146580.76 117376.2832 75295.25059 88904.33998 1102286.863 0 161977.8444 0 74223.48425 59832.63777 708188.2026 673909.6547 72058.28512 0 0 0 0 0 1021566.711 111292.3481 130838.3618 149847.0479 147142.1138 119122.1164 109427.4297 98762.40765 0 4469122.943 124285.9923 91733.09151 103476.3727 114294.2021 137810.7532 743368.6905 344251.2726 1556986.838 3733049.317 928048.4982 1725149.011 135351.3786 0 0 216517.487 766118.1302 172544.2834 570379.084 119723.959 0 136350.0028 90419.13594 124813.9437 121167.9156 701380.2901 77718.16513 153658.8897 125722.3019 0 144348.893 115494.3505 137707.1421 881043.4355 0 61568.04218 0 40203.6313 606325.3579 652017.0648 1222648.045 415760.5647 812106.4255 60849.81244 138089.0484 111150.7849 110999.6418 2013886.813 3824892.086 126790.7174 115169.3888 82959.27145 85200.97382 89847.68354 632257.3546 582398.7513 0 943990.614 0 0 180386.9552 0 534943.2036 0 0 0 523603.5923 0 0 641622.3419 0 387304.1193 62972.95446 65916.67305 0 0 0 714362.9977 106070.8293 118298.0454 0 584144.8459 0 0 0 0 66008.41011 119912.7152 694163.2782 0 125122.697 0 497846.9493 157257.5054 125046.7374 3478672.198 0 185958.2237 408519.913 165035.3994 188462.5554 1264117.113 3503290.669 0 1139008.803 209638.5073 0 0 230494.0946 0 0 0 0 0 243893.789 0 0 0 1034353.152 242093.4685 0 0 287655.4454 302556.3545 0 225555.8819 0 0 162185.9837 292413.9474 145911.1653 0 0 186476.5915 173050.2 189260.9949 0 144874.1826 198219.8328 203575.3105 0 230145.5497 C00196;C00230;C00628;C16748 23-Dihydroxybenzoate;23-Dihydroxybenzoic acid;34-Dihydroxybenzoate;34-Dihydroxybenzoic acid;Protocatechuate;Protocatechuic acid;25-Dihydroxybenzoate;25-Dihydroxybenzoic acid;Gentisic acid;Hydroquinonecarboxylic acid;Gentisate;Patulin M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O Multiple InChIKey=GLDQAMYCGOIJDV-UHFFFAOYSA-N;InChIKey=YQUVCSBJEUQKSH-UHFFFAOYSA-N;InChIKey=WXTMDXOMEHJXQO-UHFFFAOYSA-N;InChIKey=ZRWPUFFVAOMMNM-UHFFFAOYNA-N 137.025 16.4 4;4;4;4 137.0358_43.2 0 4078287.763 0 0 0 0 492312.6469 0 0 0 0 0 0 0 0 1376763.147 0 0 0 0 3716449.933 1327269.156 0 0 586906.3437 195711.9562 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 514651.5402 0 0 0 0 0 5583455.897 5192213.273 0 0 0 2644191.184 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1587249.487 0 520657.1958 442205.5295 0 604032.2221 0 0 0 1209113.327 0 0 0 0 0 0 0 0 382083.4534 0 0 0 0 0 428626.7364 0 0 5072594.883 5445952.275 0 0 468335.5311 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4485000.88 4160163.486 0 0 0 0 0 0 204441.4752 0 0 0 0 0 0 0 1808919.08 0 0 0 0 0 1681430.306 4912979.941 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5081577.306 0 C03277;C03762;C05565;C13739;C19321;C19322;C19323 Imidazol-5-yl-pyruvate;3-(Imidazol-5-yl)pyruvate;Imidazole pyruvate;Imidazole pyruvic acid;3-Imidazole-2-oxopropanoate;Hydantoin-5-propionate;Hydantoin-propionate;(R)-AMAA;(R)-2-Amino-2-(3-hydroxy-5-methyl-4-isoxazolyl)acetic acid;2-Amino-4-nitrophenol;2-Amino-5-nitrophenol;4-Amino-2-nitrophenol M+H-H2O;M+H-H2O;M+H-2H2O;M+H-2H2O;M+H-H2O;M+H-H2O;M+H-H2O Multiple NA;NA;InChIKey=VWFWNXQAMGDPGG-UHFFFAOYSA-N;NA;NA;NA;NA 137.0358 43.2 4;4;4;4;4;4;4 137.0378_112.2 0 0 0 0 2048363.954 1923487.158 0 0 0 0 0 0 0 0 0 3262668.425 1556301.581 1525543.49 0 0 0 2912782.243 0 0 770653.641 1056181.17 0 0 1859801.212 1668220.601 805519.2336 977126.7251 1181282.581 719076.4165 0 0 0 0 0 0 0 2533275.681 3579121.081 2590849.878 3208424.697 1590862.175 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 883584.2652 0 0 0 0 0 0 0 0 0 0 0 0 0 0 859346.0098 2360794.306 1365283.295 1330840.931 1906210.581 0 0 0 0 0 0 0 0 0 1407481.273 2335853.849 0 0 0 0 0 0 0 0 0 0 1095488.402 0 0 0 0 0 1191729.719 458541.388 3266087.937 2235843.83 472356.9856 880697.6766 0 0 0 0 0 0 0 0 1360425.437 0 0 1502390.926 3501338.074 4082319.13 3483934.325 844572.6132 1021666.348 0 2024274.152 0 0 0 0 982025.0224 0 742229.3973 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1827501.557 1047382.757 0 0 1959506.801 0 0 0 0 0 0 0 1801886.842 2162148.475 1458557.349 0 1053818.021 1712861.124 1873749.15 0 0 1896364.597 0 0 0 5273168.068 0 1512526.605 1172684.84 1256364.573 0 0 0 0 - - - - - 137.0378 112.2 4 137.0458_43.4 68982527.82 1656006242 40957435.35 39724494.98 159416859.8 149798443.6 191558430.2 182196163.2 51854650.17 126533989.1 195586074.7 216607204.6 166357491.8 149224876.8 142888295.3 201911379.2 300951702.4 217610882.4 287584186 84756120.81 303632241 498924500.1 74927585.92 113840113.3 143844304 143735612.1 143426368.4 361006383.3 153178709.5 161478460.7 71914497.52 99332883.11 293267657.2 89065259.18 114772086.6 63259463.67 293594998.4 161346802.3 139192577.5 85461266.28 127963566.5 176273688.9 253822666.1 76567939.52 129304230 135840397.5 34595807.1 34504353.84 1483643332 1751974421 74543332.43 72948607.06 152081927.6 151876299.5 134514295.2 236310047.4 145807568.8 214158417.1 221826583.7 148326046 196849340.9 173885531.8 203375991.9 132358911.3 114289180.1 144156899.5 131059651.4 139835838.7 234841376.5 171868774.9 76194398.09 222579338.9 132175289.1 132128579.1 246520036.1 72762575.14 78165452.03 189466212.8 197465971.6 148702516.3 109346154 128033030.6 211735664.4 199908013.8 141413246.1 318021464.8 205150344.2 160558370.2 185730493.7 187234427 124737744.3 187206985.4 159056239.4 153213361.5 63135712.09 61374032.49 1445705069 1533210368 42415057.03 41865366.63 112501416.6 114074643.1 69076197.52 33570711.06 211285260.1 209123145.3 127175902.5 204659886.6 169735203.7 73459574.58 845062622.6 101483511.3 174447237.1 382707388.2 147220108.1 145104301.3 134996444.9 213202719.3 50374645.79 99429078.64 108001228.1 109098531.9 140830165.8 300053169.3 196093417.6 162349561 132528522.2 52561690.92 189556901.6 221563267.4 145248060.2 169677896.1 251862309.5 142284622 209825439.6 93021822.28 133614136.7 202146372.4 235636639.2 130640683.8 131402856 136149307.1 36544561.42 37272013.69 1445512179 1540014277 73719908.59 73614096.98 128087901.6 128158342.2 159416404.5 197759672.5 259282385 165066346.5 90445870.48 83283319.48 159872564 163037286.5 255608097.6 242963009.3 194675676.9 121477601.1 238126428.9 125148894.5 122319555.8 188608042.1 283603056.6 125904019.6 125134943.9 217757668.6 265853219.3 93455210.62 56429023.19 212417330.6 90680683.26 215443643.2 174466873.7 72320833.29 114601513.4 267481790.4 132041994.9 237238857 69755349.26 94323891.55 130190695.2 148470024.6 153462629.2 70436364.18 70694502.74 1543885448 128553787.4 C00262;C00262 Hypoxanthine;Purine-6-ol;Threonate;L-Threonate;(2R3S)-234-Trihydroxybutanoic acid M+H;M+H Multiple InChIKey=FDGQSTZJBFJUBT-UHFFFAOYSA-N;InChIKey=FDGQSTZJBFJUBT-UHFFFAOYSA-N 137.0458 43.4 1;1 137.0515_47.3 6465272.244 0 7869990.967 5840110.562 5636426.082 5578364.463 14945697.63 12985440.84 10953238.08 10283808.91 8367403.756 0 6583778.989 10370561.17 10652538.85 10235297.36 10746158.11 9414476.201 10975090.96 9950698.596 11390364.29 6829083.797 9162310.246 6918716.784 7595976.47 6916990.22 12725384.55 7801748.065 10147564.7 6370062.591 9205512.784 17443956.5 9512391.819 10679589.81 50179558.05 7977974.925 14716045.51 10110835.69 15402534.48 10489105.34 10075640.11 13573427.09 9025667.056 12524834.75 7665562.664 8006423.307 4986400.803 5164574.767 0 0 0 5421694.146 5428972.165 4880866.359 5037206.987 6310070.16 4622005.5 9158729.145 28854765.32 4146037.512 7430540.832 5896057.871 5268371.442 13787208.87 8300151.504 8723297.526 13908433.76 6649344.282 22939306.25 10310685.26 8881916.307 10622578.3 6646287.97 6532736.719 13226923.75 23277037.46 12378062.88 14436947.12 17160509.86 13188545.51 16616674.04 12948939.82 12129175.93 17130259.55 12297382.4 5055061.067 16693111.02 18589052.18 9229674.747 22258362.17 15963087.92 17345687.99 4608058.309 5055799.665 2786467.741 0 1399326.622 0 5835187.869 2422437.544 4819976.556 3910430.29 10316383.23 26805490.71 8747502.73 9259708.219 15561403.54 18282441.15 8607804.109 1762359.986 6362002.962 8957425.391 15905907.94 13612020.98 6335923.222 15054486.35 13724514.26 11528858.72 8134704.208 9605662.464 4512606.64 5300431.912 13049468.67 12850437.75 11179459.69 17853424.21 9880126.155 25395998.17 20671186.6 6128315.199 10214125.11 14084756.66 16619815.84 20123569.55 21433396.61 13827591.95 14119351.81 14964880.06 10356901.15 17783878.12 3760569.061 4452719.077 0 0 0 0 8020823.125 3154531.646 6766996.467 5253287.513 10791295.87 12273764.44 9496117.599 11424440.17 9952142.565 9763113.63 4436132.521 2468837.662 8408882.758 15754660.2 8999074.109 15234788.33 0 0 0 18608158.63 10282832.87 5963118.779 6916172.223 12105704.53 12338807.03 7389377.742 9584265.985 12381475.05 7786952.484 26583002.59 11816933.49 8951973.334 34037897.44 13834661.74 11998824.61 14046965.68 13432355.88 29992195.53 20100929.52 6456987.752 6629432.254 0 80372.63638 1775900.617 2829983.17 C06186;C12079 Arbutin;Ursin;Uvasol;Hydroquinone-O-beta-D-glucopyranoside;alpha-Arbutin;4-Hydroxyphenyl-alpha-D-glucopyranoside M+2H;M+2H Multiple InChIKey=BJRNKVDFDLYUGJ-UHFFFAOYNA-N;NA 137.0515 47.3 4;4 137.0551_113.7 0 1786697.687 1808999.035 2005676.238 17813642.42 19379497.93 1292595.709 5072475.066 7256871.564 12526084.39 10857420.1 5840422.276 9799044.472 10685055.67 4961775.747 13215765.66 8548941.537 3120501.486 7477044.692 6086765.653 11735086.41 20236405.24 7896807.877 6341049.839 23409701.22 24782312.46 7251358.578 9691198.072 12692319.58 10200286.76 10540812.01 9845272.16 14989970.33 10431884.61 13340823.83 13910757.16 14213048.69 13430401.39 7333300.324 9733326.546 10056884.84 20219929.35 19574597.02 15885755.89 27777570.07 27635074.17 4159329.598 4034594.785 4665479.935 3953148.677 6398570.099 6674892.17 9013987.234 8822755.932 12470936.71 7012522.146 8941493.152 9646015.254 9831387.517 11070303.19 4856480.296 6878059.801 15617907.69 6716653.729 8720413.546 4852258.121 6141278.06 9174631.93 7031577.743 7778537.975 6986383.445 10120590.62 6570272.516 6099377.445 8988719.657 16972437.13 8996741.229 5387772.864 8519071.721 10006500.85 6653183.292 9366160.05 16056484.51 17680711.24 10966493.55 16475012.38 11273563.11 11375604.93 11936088.56 27532628.08 11271487.87 15924896.81 34162781.4 33619072.98 7945760.06 7352015.964 3725791.617 21638.15535 1469138.619 1356556.393 3921798.615 3876684.758 11373135.08 3825937.969 10863842.14 7895733.305 8074137.314 9517297.825 10829610.8 9864788.123 11023913.1 6424224.718 20425167.03 12081073.98 5681631.468 8714080.326 6757146.061 11277419.43 11646737.96 9564574.223 3608244.298 3151098.123 12254486.59 9709988.646 15232561.29 19974958.75 9910025.908 15804639.37 20971006.7 16525779.06 21988605.69 13483709.68 18267615.53 10675381.39 23600386.11 11350407.54 10894505.6 15224625.78 18007908.67 21693133.27 24250811.35 22383051.41 2142934.167 1561272.343 740207.5849 1782176.508 1782858.413 1748393.456 3509234.469 3666597.789 14072332.11 3322299.05 4980505.54 4359356.808 13713075.92 16546568.13 11268277.04 14395716.61 7939927.935 8156645.77 19734384.76 20834684.64 17582394.57 15482467.62 10692090.85 16805010.99 9757981.081 3900867.591 3507311.359 20427044.95 18597020.16 13948302.8 5163499.619 15267078.09 21443768.76 21709531.92 19459387.46 10541189.26 21154362.66 15845478 18185186.82 14729273.17 12092461.95 10464931.95 14688000.59 15728156.88 14800812.74 2070682.516 1934145.423 2316102.464 2006251.696 C00872;C03071;C05669 Aminomalonate;Aminomalonic acid;2-Aminomalonic acid;3-aci-Nitropropanoate;3-aci-Nitropropionic acid;beta-Nitropropanoate;beta-Nitropropanoic acid;beta-Nitropropionic acid;3-Nitropropanoate;3-Nitropropionic acid M+NH4;M+NH4;M+NH4 Multiple InChIKey=JINBYESILADKFW-UHFFFAOYSA-N;NA;InChIKey=WBLZUCOIBUDNBV-UHFFFAOYSA-N 137.0551 113.7 4;4;4 137.0597_108 848816.481 883564.9416 785655.48 731851.0826 1187209.451 633719.8547 1035090.286 766231.9399 1743104.179 674373.0087 1078068.976 0 1286853.508 197904.9423 1050361.532 0 1093765.951 771232.2873 0 522026.0551 126809.0515 1194349.438 748553.9918 195415.7653 418960.9836 0 959991.342 1126461.698 938775.6049 1843690.808 1097505.607 1026232.199 908839.5008 0 1111986.664 986279.1667 1451252.299 534251.7447 574481.7883 739733.6074 1199777.085 1726866.796 884749.9647 57042.18797 1085138.27 1064155.558 1376373.55 776145.7085 0 263366.578 724186.6358 819467.1263 279534.8134 692821.6544 2082804.587 0 1502722.724 1501726.535 642039.0179 1052652.313 1510247.217 0 0 1389789.031 1059488.271 796182.5795 776402.6741 1119067.176 959307.8682 971365.2562 924315.1842 997174.2889 1013739.873 946555.445 659245.0396 0 1441470.794 1154331.114 840745.4306 777746.8133 865979.8893 820796.5329 1151802.295 385741.7432 613106.6598 1293758.475 570424.3902 320240.3057 566653.6941 812994.7191 649082.0993 682736.7105 690996.5369 954518.8848 558401.6673 655625.1367 1088740.847 1204677.19 82670.74499 754694.9542 802017.0076 796565.3054 777547.3519 1187545.188 986288.9878 967371.0995 492052.9024 959957.9335 0 1368856.906 976845.3314 1442800.48 1219844.022 1031536.541 1321257.356 930198.2551 1001340.467 620515.3518 1260024.383 1298831.626 0 1126130.151 1244664.833 698076.0995 652240.6634 0 584339.9169 1276007.024 1046291.993 514641.7023 936138.7018 923054.2461 892730.7742 526472.563 1067345.533 634965.5127 677590.5225 824256.5057 874681.0445 802715.6111 892907.7415 833842.3844 590950.708 1507932.755 0 505680.3944 781679.8946 726385.534 648222.0179 650094.1018 800686.3213 638975.3046 674380.8713 667188.2769 764286.2708 575087.1559 879857.2102 658614.1754 708904.6888 630898.4009 800660.8964 1069979.566 345856.5576 536173.7495 0 681922.5282 689302.8077 558929.9938 676356.5968 722243.3963 814172.3696 792994.1455 583361.0142 700914.83 608912.8484 721472.5279 707977.6515 732065.1711 679014.5568 665471.7439 714463.9108 4637108.064 618436.7636 777424.2276 610453.3493 483694.0475 582089.2402 590216.1992 687169.9422 592585.8339 467576.4352 C00548;C01454;C03765;C05613;C06224;C07085;C07086;C07189;C07211;C07215;C10700;C10761;C14087;C15583;C20645 Phenyl acetate;Acetylphenol;Acetic acidphenyl ester;Toluate;p-Toluate;p-Toluic acid;4-Methylbenzoic acid;Toluenecarboxylic acid;Crithminic acid;4-Hydroxyphenylacetaldehyde;2-(4-Hydroxyphenyl)acetaldehyde;Benzylformate;34-Dihydroxystyrene;3-Vinylcatechol;Phenylacetic acid;Benzylformic acid;Phenylacetate;Benzeneacetic acid;2-Hydroxyacetophenone;omega-Hydroxyacetophenone;m-Methylbenzoate;m-Toluic Acid;beta-Bethylbenzoic acid;m-Toluylic acid;o-Toluate;o-Methylbenzoate;o-Toluic Acid;2-Methylbenzoic acid;4-Hydroxyacetophenone;(4-Hydroxyphenyl)ethan-1-one;p-Anisaldehyde;3-Methylsalicylaldehyde;2-Hydroxy-3-methylbenzaldehyde;Phenyl acetate;Methyl benzoate M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=IPBVNPXQWQGGJP-UHFFFAOYSA-N;InChIKey=LPNBBFKOUUSUDB-UHFFFAOYSA-N;InChIKey=IPRPPFIAVHPVJH-UHFFFAOYSA-N;InChIKey=UYWQUFXKFGHYNT-UHFFFAOYSA-N;NA;NA;InChIKey=WLJVXDMOQOGPHL-UHFFFAOYSA-N;NA;NA;InChIKey=ZWLPBLYKEWSWPD-UHFFFAOYSA-N;NA;InChIKey=ZRSNZINYAWTAHE-UHFFFAOYSA-N;NA;NA;NA 137.0597 108 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 137.0598_13.1 799231.3006 608544.3813 451398.7028 334955.0193 350344.9736 423942.0889 311643.1349 283817.4557 399148.6515 304905.3889 0 0 999420.0293 378137.3652 405371.7205 0 499354.4866 0 379941.2102 239634.4342 260463.9192 307766.413 293426.8097 221090.013 108734.5555 167758.201 399104.0974 278022.004 257159.0608 334933.169 391555.5002 323219.0162 311699.8091 229985.4766 293191.9189 344162.1911 289681.531 312170.9563 295040.3181 299487.1963 277564.1719 346258.1132 343216.1412 347276.2008 270236.8091 260355.6919 265402.2586 273012.4805 0 1065736.816 653470.288 449635.2843 285304.1023 273963.8496 236080.8283 321091.5661 350480.2018 338645.0246 317974.0564 332529.1575 332100.2915 318712.5331 272628.068 527151.1576 366896.0543 305457.3034 296342.0499 308313.6658 317464.9325 257069.3301 308445.5771 333926.0586 262310.5905 271654.6822 305452.3644 249381.0231 311719.0754 296003.9373 300496.7402 307316.6142 248438.7116 316603.4964 251151.0212 252450.1722 277189.1931 275261.1485 268011.1738 166386.8195 266083.7465 270788.7187 283162.8595 279461.1125 250162.6128 262955.33 468445.0895 289471.14 249553.475 390007.4081 380355.5634 255312.9892 277410.1466 181800.0749 273611.8418 408664.6988 311255.6735 0 316333.9619 339323.4772 375775.2441 589676.2973 444311.3148 551718.8767 420652.9762 358516.8232 337526.6593 841951.9403 347682.5243 209208.6656 202338.1867 217023.8265 153058.1086 0 263769.5657 265408.3433 280948.2546 264982.6313 328517.654 449496.7431 432664.3901 319440.3069 287881.3802 302485.8642 330564.3462 339576.1992 324837.1674 298861.6171 308109.1067 380937.18 312568.4041 268785.5635 240624.5019 370337.8057 246349.545 197722.9847 328067.3817 419105.2522 298043.6736 261516.5511 139383.5321 245468.6202 242808.3141 279615.2423 344495.7182 328323.8119 377405.1687 560066.6095 450645.3769 483643.5043 0 393819.8603 377049.1698 287562.1535 410990.0271 333569.5223 335705.9462 301186.9674 281914.8143 261728.773 446478.4249 525325.9385 401195.5375 400213.2044 465504.349 403080.9972 235574.692 321206.4168 0 295885.2958 259131.7459 222428.9916 332581.1627 391299.8874 428078.4046 441709.6755 390151.3928 305310.0114 285752.8871 305908.3651 277096.1304 239554.82 245459.1499 C00548;C01454;C03765;C05613;C06224;C07085;C07086;C07189;C07211;C07215;C10700;C10761;C14087;C15583;C20645 Phenyl acetate;Acetylphenol;Acetic acidphenyl ester;Toluate;p-Toluate;p-Toluic acid;4-Methylbenzoic acid;Toluenecarboxylic acid;Crithminic acid;4-Hydroxyphenylacetaldehyde;2-(4-Hydroxyphenyl)acetaldehyde;Benzylformate;34-Dihydroxystyrene;3-Vinylcatechol;Phenylacetic acid;Benzylformic acid;Phenylacetate;Benzeneacetic acid;2-Hydroxyacetophenone;omega-Hydroxyacetophenone;m-Methylbenzoate;m-Toluic Acid;beta-Bethylbenzoic acid;m-Toluylic acid;o-Toluate;o-Methylbenzoate;o-Toluic Acid;2-Methylbenzoic acid;4-Hydroxyacetophenone;(4-Hydroxyphenyl)ethan-1-one;p-Anisaldehyde;3-Methylsalicylaldehyde;2-Hydroxy-3-methylbenzaldehyde;Phenyl acetate;Methyl benzoate M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=IPBVNPXQWQGGJP-UHFFFAOYSA-N;InChIKey=LPNBBFKOUUSUDB-UHFFFAOYSA-N;InChIKey=IPRPPFIAVHPVJH-UHFFFAOYSA-N;InChIKey=UYWQUFXKFGHYNT-UHFFFAOYSA-N;NA;NA;InChIKey=WLJVXDMOQOGPHL-UHFFFAOYSA-N;NA;NA;InChIKey=ZWLPBLYKEWSWPD-UHFFFAOYSA-N;NA;InChIKey=ZRSNZINYAWTAHE-UHFFFAOYSA-N;NA;NA;NA 137.0598 13.1 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 137.0652_42.8 0 0 0 0 2229013.668 0 0 0 0 0 0 0 0 0 0 0 769964.9791 1793045.044 0 349913.6165 522079.6034 0 945217.1479 0 1253859.891 441050.653 0 0 154581.701 0 0 311311.6576 0 1198318.203 0 0 0 0 0 0 0 0 778975.6218 326964.9969 0 628089.1112 0 0 0 0 0 0 930133.8825 1449966.28 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1369875.08 1451417.132 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 924726.575 1110047.686 0 0 0 0 0 0 948700.2373 706790.5866 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229170.3617 0 1057835.391 982700.5097 0 0 0 0 0 0 1743630.942 0 0 0 1792891.702 0 0 0 0 0 0 355083.1706 444597.497 830945.6741 0 0 0 0 0 0 1043813.81 1194231.505 912183.9585 0 0 0 0 0 0 0 1991142.387 0 0 0 0 0 0 1371035.883 0 844386.5125 871569.8624 0 0 0 0 0 0 0 0 1098289.125 0 0 0 0 0 0 0 622980.4784 800679.1128 0 0 0 0 C00147 Adenine;6-Aminopurine M_[+2] Unique InChIKey=GFFGJBXGBJISGV-UHFFFAOYSA-N 137.0652 42.8 1 137.072_50.2 43875947.78 41416424.79 37878176.23 44663957 46092823.87 46092299.98 19197700.19 18153390.98 27939340.52 29672138.91 26368392.96 37019952.66 30279080.77 25563944.5 19996843.13 33409474.16 22207868.13 21006450.74 20886103.54 19935153.13 22597280.93 30226513.31 33735959.17 28831841.05 48235780.26 48411204.24 42913248.97 24382220.12 20803870.02 36073893.15 37223718.94 24361917.66 71560221.25 29397872.64 20481886.63 33369221.57 54385540.07 32613420.28 16323483.04 25069470.31 25182451.4 30080000.5 26200498.99 35606254.29 42638685.8 47867790.4 42547349.42 44495795.06 49794735.56 47786890.67 71254154.44 70936525.82 36248737.03 40072543.74 24268530.35 20233952.11 20538234.84 24051917.44 24648879.35 31260596.54 25261506.15 24730379.51 43269254.76 24621885.29 24037928.34 22152976.94 53347055.8 21716925.61 33636239.43 36040239.39 29371312.78 29932327.69 38966371.56 38907918.17 27003761.54 25809344.33 25405518.4 24933928.53 23526423.89 33436784.91 29219492.06 25834806.72 28160695.78 29981675.22 26947992.42 34053254.5 26960026.12 30835754.39 29079074.01 25862543.72 28580336.43 29100084.03 43680818.06 43745936.39 67921473.92 67293864.33 40901070.57 43346769.83 53588203.86 54393507.18 35117318.98 34855682.55 16940246.56 45072133.32 28905346.41 26259583.55 33021712.47 24641289.15 26554481.57 23607525.94 36445519.76 24028709.67 27475499.88 21657074.35 20353510.46 27719997.58 22814761.89 23910783.59 22655967.78 18268285.43 35533342.03 43486861.07 31375502.64 28753635.77 43485638.88 18836834.82 31619915.96 34429805.77 39320782.64 29539893.97 26110457.69 22072106.45 29238762.69 43924113.35 87210316.23 22907588.91 24770683.98 27576210.71 26669687.59 34754583 46355734.93 46097689.25 50807042.11 52294371.75 42144895.74 45951689.74 35086297.46 40839673.94 38314047.42 38840281.03 29748383.43 28911140.59 34841832.2 36416570.27 32443176.5 21177723.48 25348422.07 21366825.68 17284163.93 28476370.9 40241988.87 35666441.28 19129910.15 11387721.89 21308508.17 40934294.71 18615542.55 44285835.86 43958059.49 23224062.76 23525238.49 34620370.95 27132110.02 17734960.02 39993618.08 67104304.18 36482223.04 21191894.34 47884088.56 25983892.92 42654758.21 22754990.53 29454238.82 47617942.6 31690276.92 45081511.37 47332295.74 36642056.8 38979952.38 44539529 57596255.85 C05985 2-Propynal;2-Propyn-1-al;Propiolaldehyde M+2ACN+H Unique InChIKey=IJNJLGFTSIAHEA-UHFFFAOYSA-N 137.072 50.2 4 137.0791_53.6 1335312.975 1787435.879 1689722.14 1691682.684 0 0 2658928.047 0 0 0 0 0 3974091.371 0 0 0 0 0 0 4871451.249 1681972.544 5288658.833 2181124.481 0 0 0 0 0 0 0 0 39246.90541 0 0 0 0 0 0 0 0 0 0 6115170.439 0 0 0 2005457.792 3594917.412 0 3065244.39 4268636.135 1863931.08 1674369.86 0 0 0 0 0 0 2664215.186 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2513358.648 0 0 0 0 0 0 0 0 2679632.194 1263756.673 1718134.112 1649792.906 1264132.198 1222227.799 0 0 0 0 1762365.841 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3403012.954 0 0 0 0 2971529.527 0 0 3520533.432 0 0 0 0 0 0 0 0 0 2531320.474 1057068.373 1191518.711 0 1819599.863 1833692.083 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1294057.628 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2205893.37 1726808.095 2714508.111 2858255.409 C02294;C09003;C14719;C14888;C15153 Methylguanidine;22-Dimethyl-8-prenylchromene 6-carboxylic acid;Methallenestrilphenol;N-3-(6-Hydroxy-2-naphthyl)-22-dimethylpentanoic acid;alphaalpha-Dimethyl-beta-ethylallenolic acid;beta-Ethyl-6-hydroxy-alphaalpha-dimethyl-2-naphthalenepropanoic acid;()-Methallenestrilphenol;()-3-(6-Hydroxy-2-naphthyl)-22-dimethylpentanoic acid;()-beta-Ethyl-6-hydroxy-alphaalpha-dimethyl-2-naphthalenepropanoic acid;(-)-Methallenestrilphenol;(-)-3-(6-Hydroxy-2-naphthyl)-22-dimethylpentanoic acid;(-)-beta-Ethyl-6-hydroxy-alphaalpha-dimethyl-2-naphthalenepropanoic acid M+ACN+Na;M+2H;M+2H;M+2H;M+2H Multiple InChIKey=CHJJGSNFBQVOTG-UHFFFAOYSA-N;NA;NA;NA;NA 137.0791 53.6 4;4;4;4;4 137.0961_108.1 831021.1614 620041.6952 730877.0106 501845.2069 562410.7296 537644.39 1078010.902 540492.9373 599438.96 723446.0861 781371.399 0 717948.5445 312736.8569 581293.0083 989455.7731 784770.6182 562188.1008 707073.5603 523536.6992 606911.5782 420560.2591 448497.1579 496337.7008 851447.9439 626345.0534 866940.1812 858341.3077 758534.1157 1285331.546 743755.9163 542845.6176 689323.568 461431.6552 647146.5549 672290.2359 951908.5999 460212.8346 822968.7643 476778.8823 478395.2355 913871.8532 1131415.591 542254.5631 447827.9604 580591.2949 1142039.889 888838.0444 0 802728.7874 568167.3283 472806.1162 906122.3476 1052812.986 977460.6749 1156927.799 455572.083 1073947.73 687500.4213 906413.9778 1112685.113 536380.2576 518448.1267 1281736.156 789657.0562 707562.204 854234.3807 649891.3846 372309.1452 511813.8516 837894.9514 875656.0614 859350.7392 798693.526 451119.4023 637742.4191 592837.6198 809827.418 671787.7468 473622.806 575356.3893 488985.6494 633399.8821 357300.8266 536436.581 660695.1587 500358.2902 599068.8694 582265.7106 545519.3612 426203.1652 397626.8433 699668.4742 549198.5333 713056.8682 559982.2812 988342.9888 1117122.022 606532.281 989905.4909 719249.9328 755932.6654 824750.6179 568594.6082 503635.4353 74676.84876 840468.0587 663118.4156 824948.8016 993865.1477 719691.1594 803751.8492 813996.0274 1101191.444 692287.5754 816866.1202 449200.0849 733413.8187 789124.4187 905705.5369 600299.9838 701250.4781 885539.8985 660908.9351 691926.024 597129.9372 721190.2584 794586.076 0 1028367.636 596406.165 728830.5974 495527.3114 532914.8459 536639.048 532329.222 475992.8257 680912.9913 795321.6768 525146.8481 624257.0014 543274.4081 499127.2023 629894.078 755879.7718 872165.9023 427341.3197 734223.6788 663186.1917 781992.4976 600256.068 726279.0189 644734.2927 723166.4854 898100.4997 935417.2823 580023.9774 648196.3066 910288.3161 475207.8851 1078804.261 719197.0608 421541.2738 0 0 765770.715 844946.6948 649715.4255 706777.4336 708252.1411 1156867.673 269191.494 312542.4162 543805.028 476619.7111 502637.943 561679.9939 688840.2087 949550.8991 691644.3528 553670.9997 930605.4939 580456.4697 874748.8196 773620.3262 919642.104 672304.6408 729144.5919 729079.0124 608736.9852 692322.5605 C14311 4-Propylphenol M+H Multiple InChIKey=KLSLBUSXWBJMEC-UHFFFAOYSA-N 137.0961 108.1 3 137.0961_252.3 1241840.246 1013709.221 1335945.918 846607.9231 2123459.739 1391840.799 1462272.244 605929.9076 779108.1394 1836518.518 433552.8594 0 1539722.428 1236790.225 1115746.131 1591039.178 1304640.016 1538774.704 1605114.702 622145.7723 1765581.225 1126097.264 887092.9138 1733597.854 971294.6831 1408869.119 2005536.682 1188853.072 1331252.386 1347457.26 1165133.192 1654466.678 1441054.547 1176667.361 1242368.075 1279895.196 614437.5863 1511989.585 1450899.833 211607.8284 1565515.296 1506513.187 1326390.05 1006017.521 1436726.24 1063135.736 934997.6588 696587.0801 0 1433157.073 1620504.843 0 1352879.287 1737668.017 2173637.303 1478351.279 382167.0072 1902940.106 1617145.34 2020972.982 1586095.489 1563746.019 1215576.996 1139099.681 2189977.784 1524485.241 579339.9899 987094.5968 773411.6584 1270482.77 1212777.462 1638692.714 1441320.278 1166452.612 1817100.573 1229605.258 1501380.48 1728580.046 879685.053 880401.188 1096900.639 942219.1485 1115716.237 845325.5623 1407400.686 1486788.274 711638.6666 574188.1618 697391.2204 1557535.437 820369.1293 676792.4734 1129753.829 1513393.561 1398253.675 826280.8375 1219751.289 1424913.085 1160332.426 1643144.932 1768820.292 1447481.94 995726.2179 1092682.167 959064.3469 1354278.145 1116539.969 299562.3684 1442136.834 1478757.894 1044785.749 1266882.736 722616.818 1943438.04 1570757.575 1516075.386 1294120.292 1371226.986 1736119.921 1750252.615 1513148.709 902930.7221 1123721.947 714221.8466 1181727.209 964920.3458 259141.3519 859077.426 0 716006.9494 1530362.822 1499447.175 1302604.632 1553520.601 960765.9384 1128468.869 1018753.818 1243327.239 1740942.797 1263334.07 1064899.331 1171654.452 1125263.695 1441492.927 1091591.607 1867042.691 1526030.701 1944661.096 976111.4053 1380476.839 1308790.333 1102169.914 1138341.152 1012886.349 1225997.05 808250.0972 1568131.884 814498.3767 911820.9584 1682807.786 1157810.482 1165488.879 1092496.292 864456.423 0 1189576.003 1342766.193 1541243.724 1937026.719 987948.7442 1781949.728 1917761.009 1100129.802 1139316.537 1567061.518 1368936.366 920471.7052 1172013.858 1307806.273 1039603.849 707045.9231 1702124.021 1196728.542 1039181.427 1377006.175 1069296.947 1188454.462 1371267.707 665294.7342 1497288.701 1216143.877 C14311 4-Propylphenol M+H Multiple InChIKey=KLSLBUSXWBJMEC-UHFFFAOYSA-N 137.0961 252.3 3 137.0962_17.2 417011.7075 1902673.312 578649.683 633501.7575 4224147.561 4250235.207 666024.1989 609280.1684 549430.5779 423137.9354 500442.5991 0 476411.069 552920.9647 499474.2535 524428.0861 481854.3667 504041.1612 465886.6712 98911.68977 336094.2239 409382.4053 565292.7142 0 4287657.846 4671268.672 438857.8871 463950.1108 483178.8928 418572.9898 452060.7683 367971.0145 409216.5452 400850.0289 375500.9053 404834.3335 611679.6458 400223.9987 319466.3582 367662.3159 195142.5848 450706.1571 884612.8761 503891.2593 3970397.855 4227991.905 468876.9924 884482.0716 0 1409955.033 466566.4109 385143.0958 3972000.917 3665791.994 588291.3369 663814.497 814755.9897 517784.5287 627210.7625 414269.2941 498976.8241 677823.4117 580604.5979 1203336.644 414635.2863 420996.7722 512339.6045 624956.5219 480310.998 551012.5502 584375.6726 392912.9738 3367868.954 3890090.968 468880.0688 512122.0425 604138.7975 395943.9311 478921.1315 562250.3169 575707.5324 503338.9085 389015.835 324380.264 438330.3417 1021504.961 428336.0446 300630.9875 323261.9546 490130.4321 319838.7983 355914.7811 5090789.249 5179855.474 416171.0978 329623.4406 1220233.734 4159159.338 548127.1158 511528.8959 3009819.38 3134890.736 562918.2678 575330.6516 527989.5371 524127.4836 0 432918.22 542241.8401 626423.7654 551676.7747 507045.1353 493176.1186 502052.8042 296692.3989 584772.1134 554983.1176 438099.6559 473739.1162 539093.5983 3089321.731 2967437.78 461674.4822 500368.9917 421237.5975 493827.5603 530052.4659 538683.1158 0 547641.5715 521587.3507 506355.8002 473832.8527 408299.419 470507.1098 465255.6888 500961.8706 491117.1787 466399.0206 417785.4826 4061246.191 4040108.514 533950.9624 570865.0219 1576933.146 5124131.22 611413.1248 620960.5326 2299447.543 2259830.878 514014.7034 612423.5481 680120.9033 558840.1763 515585.9873 552006.2848 631196.2387 549997.8792 593144.469 554317.3129 478907.7881 545545.7959 524369.7773 540032.0116 537674.0769 445418.559 518589.0126 2674569.142 3000068.363 559943.0676 546080.9336 513862.0471 504948.4656 465667.7118 459803.5576 472970.6683 443284.0607 454855.6776 429218.1608 473005.3018 493839.1888 547361.3636 546008.6405 593704.3209 542809.9192 3480422.948 3466834.519 676337.7842 490433.0029 1392612.264 1309925.674 C14311 4-Propylphenol M+H Unique InChIKey=KLSLBUSXWBJMEC-UHFFFAOYSA-N 137.0962 17.2 3 137.1325_23.6 4636333.812 4116812.763 440364.3611 1385893.126 2438720.673 2398650.696 3276173.501 3050316.488 3095106.654 3460372.215 2931844.144 2741777.616 2562283.186 2993554.317 3302414.474 3407943.613 7202230.84 3223989.351 3013294.691 3856792.493 2771335.69 2368793.114 4115414.08 2940680.123 2091714.83 2088283.455 2907536.516 6199823.429 3151612.628 511133.9198 2931545.37 3580815.097 4029249.951 4528601.918 2838964.818 904002.4329 2820833.077 1671994.093 3653241.249 2893845.765 3088928.81 3044230.16 5480417.907 2329425.66 1733577.757 2073356.255 754395.4381 722138.8546 3068691.702 3346029.085 572425.1477 606619.3837 1794600.998 2260236.851 1603924.913 3965527.705 3762636.766 3214318.445 2836630.244 3268790.303 3352760.83 2608786.048 2679026.88 3452229.696 2435823.87 3437222.573 2814602.581 3681123.207 3408980.514 3926107.264 3612532.756 3169159.322 2902774.358 1991630.118 4024017.88 3969340.943 2780521.736 1841127.022 2389268.612 3725907.606 4094279.087 3890399.515 2345376.286 3862999.921 3735752.75 3031433.609 3744342.613 3567871.937 3078728.571 3345213.639 5971059.356 5087370.52 2315190.623 2485270.173 0 0 4208821.074 4534594.928 1094163.224 971610.7892 1858130.256 2184238.329 3524081.127 3513021.103 4924972.797 4237177.786 3013381.261 2688489.791 2141855.294 4412484.075 1837002.949 3228268.507 2876169.584 2724351.098 2182503.544 2819406.881 3671839.765 3092909.794 3108146.001 3618494.404 1940954.677 1977380.25 3197707.614 3023751.057 4216096.152 3782168.416 2710931.808 2771445.293 5604632.138 3575630.668 3763831.306 3427082.672 3498361.042 3852524.093 3757883.881 2847148.697 3713811.735 3974366.228 3159976.958 3436933.876 2138315.063 1701385.964 0 0 4167511.926 1959727.967 1710413.236 1256585.655 2535609.699 2769754.7 3591905.659 3239318.567 3989020.216 3086149.932 3324961.043 3673232.312 799448.7908 1817583.24 3178161.73 3778361.403 3224701.212 4133847.928 3544514.57 2498897.019 855349.5635 4432906.833 1757151.262 2353268.045 2595684.833 2631122.231 3275686.279 712484.9425 3367286.81 3507038.21 2630905.252 3679241.066 2560876.39 1078707.667 2502500.215 5810238.608 3020067.817 3458208.395 3863413.923 4136866.132 3273294.548 2054534.253 2356483.019 990639.7788 730983.808 3764471.211 6959001.596 C00521;C06074;C06075;C06076;C06078;C06099;C06304;C06305;C06306;C06307;C06308;C09839;C09873;C09875;C09877;C09880;C09882;C09898;C09900;C11382;C11391;C11392;C16777;C19818;C20230;C20241;C20242;C20244 (-)-Limonene;(-)-(S)-Limonene;(-)-(4S)-Limonene;Myrcene;beta-Myrcene;Terpinolene;Comphene;Camphene;Limonene;Dipentene;dl-Limonene;Cajeputene;Kautschin;d-Limonene;()-Limonene;()-(R)-Limonene;()-(4R)-Limonene;()-Comphene;()-Camphene;(-)-Comphene;(-)-Camphene;()-alpha-Pinene;(1R5R)-266-Trimethylbicyclo311hept-2-ene;(-)-beta-Pinene;(1S5S)-66-Dimethyl-2-methylenebicyclo311heptane;(-)-alpha-Pinene;(1S5S)-266-Trimethylbicyclo311hept-2-ene;Car-3-ene;(-)-3-Carene;(E)-beta-Ocimene;beta-Ocimene;(R)-(-)-alpha-Phellandrene;()-beta-Phellandrene;alpha-Pinene;beta-Pinene;alpha-Terpinene;gamma-Terpinene;()-3-Carene;Isodiprene;()-Car-3-ene;(1S6R)-377-Trimethylbicyclo410hept-3-ene;(S)-()-alpha-Phellandrene;(-)-beta-Phellandrene;Sabinene;Sabinen;beta-Phellandrene;()-Sabinene;Tricyclene;(-)-Sabinene;(1S5S)-1-Isopropyl-4-methylenebicyclo310hexane;()-beta-Pinene;(1R5R)-66-Dimethyl-2-methylenebicyclo311hept-2-ene M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=XMGQYMWWDOXHJM-SNVBAGLBSA-N;InChIKey=UAHWPYUMFXYFJY-UHFFFAOYSA-N;InChIKey=MOYAFQVGZZPNRA-UHFFFAOYSA-N;InChIKey=CRPUJAZIXJMDBK-UHFFFAOYSA-N;InChIKey=XMGQYMWWDOXHJM-UHFFFAOYNA-N;InChIKey=XMGQYMWWDOXHJM-JTQLQIEISA-N;NA;NA;NA;InChIKey=WTARULDDTDQWMU-IUCAKERBSA-N;InChIKey=GRWFGVWFFZKLTI-IUCAKERBSA-N;InChIKey=BQOFWKZOCNGFEC-DTWKUNHWSA-N;InChIKey=IHPKGUQCSIINRJ-CSKARUKUSA-N;InChIKey=OGLDWXZKYODSOB-SNVBAGLBSA-N;InChIKey=LFJQCDVYDGGFCH-JTQLQIEISA-N;InChIKey=GRWFGVWFFZKLTI-UHFFFAOYSA-N;InChIKey=WTARULDDTDQWMU-UHFFFAOYSA-N;InChIKey=YHQGMYUVUMAZJR-UHFFFAOYSA-N;InChIKey=YKFLAYDHMOASIY-UHFFFAOYSA-N;InChIKey=BQOFWKZOCNGFEC-BDAKNGLRSA-N;InChIKey=OGLDWXZKYODSOB-JTQLQIEISA-N;InChIKey=LFJQCDVYDGGFCH-SNVBAGLBSA-N;NA;InChIKey=LFJQCDVYDGGFCH-UHFFFAOYSA-N;InChIKey=NDVASEGYNIMXJL-NXEZZACHSA-N;InChIKey=RRBYUSWBLVXTQN-UHFFFAOYNA-N;InChIKey=NDVASEGYNIMXJL-UWVGGRQHSA-N;NA 137.1325 23.6 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 137.2919_38.9 0 0 0 0 4015378.564 6567067.132 3635464.139 748493.4677 1616117.356 2256036.828 7405018.225 2309638.32 913142.887 8766128.672 1992214.381 5451704.162 1848557.387 1966223.176 1222420.423 893712.2746 2072441.948 5740930.396 2893450.093 2306307.436 3023514.385 3109372.876 2838412.781 2041364.15 0 0 1531800.497 1487620.057 2906957.164 3179154.273 0 4251784.894 1640172.863 5372374.357 0 903150.5071 1573704.624 1029828.419 3506201.478 793475.4037 1038221.489 2152790.599 0 0 0 0 0 0 3810206.051 4328317.333 672158.8315 9357534.931 3007975.003 6452285.809 0 4307699.789 1609182.86 1320479.139 1552899.513 3685827.382 4395773.43 4398157.275 1030805.472 2261974.319 0 1285261.561 1434283.69 1994009.064 1994600.004 2746945.288 879090.5687 5907909.933 1503337.847 805323.8418 1249021.908 1432349.78 1576631.565 1539417.694 1516319.311 2000583.758 0 0 3101559.816 2781794.756 7462390.339 2886068.842 4480522.763 4014859.057 1360858.366 4798816.668 0 0 0 0 0 0 3040400.684 1939612.542 2439952.945 2794353.99 3975906.204 3966114.423 1232317.712 3437351.92 985284.2427 0 1540963.812 1878024.067 1340928.728 1586421.882 8444810.488 1237726.935 3143108.693 3327623.968 6719712.426 6970671.38 2856036.232 2171299.113 664793.6665 2121537.95 2290038.834 916528.8177 2485533.07 2564170.387 1772689.162 9104876.172 3311039.032 2519208.327 4542582.217 2413944.303 1431874.109 1476021.035 4680229.108 1313316.518 2550525.433 5416359.566 1367972.618 1132120.583 0 0 0 0 0 0 4098244.259 0 1779834.6 4064765.07 0 3379250.992 4737094.84 1935875.082 0 0 2422540.287 1597574.732 3784023.168 6510614.752 0 0 0 1877984.753 0 0 6156117.904 0 0 2091203.223 3432161.744 4790657.889 6715908.492 1297389.803 0 1504070.332 0 3351460.417 1641419.572 4828790.021 3398343.095 3475196.506 972596.7052 1203154.605 4800486.079 0 0 0 0 - - - - - 137.2919 38.9 4 137.5241_118.1 0 428593.842 3208680.756 2188136.613 7628728.275 7899159.009 811053.8223 1514993.414 2434720.236 4271821.764 4676587.887 3517459.457 4217419.053 3584101.646 1203780.955 4711527.147 2011278.765 270828.7501 3471698.396 1474090.569 2956861.71 5131005.364 413268.8131 589816.0074 8915723.57 9476244.015 790154.5054 2997791.632 2618240.484 2041728.749 1331833.218 1547199.837 5201328.264 1910284.106 3514362.848 2793356.979 2404580.079 1976407.3 639641.5994 1240561.603 1389326.337 4016594.01 5953422.99 3977908.313 10699929.15 10870060.73 3986425.95 3465386.953 291353.1339 0 2171154.707 2365972.346 1427344.852 1490514.154 3769203.309 1830531.919 1409395.042 1515338.686 2947370.449 2623969.494 0 1427940.597 6543178.617 2440799.49 1873243.624 0 1470647.662 3195059.923 1542963.772 2804311.105 2238795.802 3584194.107 786387.1746 0 2448002.242 7177122.845 1607313.427 1098587.767 2345821.437 2397853.013 2566179.521 1738792.877 7374420.896 5587799.761 4142237.552 3581619.045 4663553.645 2705308.067 2749035.878 7198371.056 2505986.156 4148906.733 10595281.39 10110103.4 1862063.677 1907771.734 608763.5306 0 1184710.49 1302453.32 417427.2292 272345.7503 11619408.1 746129.2979 3324386.874 2015339.453 1943557.067 2522186.167 3491762.896 1817227.462 4264800.166 1291871.654 7997163.506 4579575.913 952535.7817 1512351.391 661365.3723 3609878.583 3394041.129 3743745.381 318731.1884 78629.84082 1824289.631 2557955.18 4175291.79 7957378.904 2045963.511 3600047.371 8012949.901 4545748.074 6127078.158 2664736.64 4101369.162 857589.9051 4001876.323 2200820.643 1673302.473 2219991.718 5642112.054 2729168.262 8377515.251 6992663.011 1208322.147 856856.3033 0 0 1556200.389 1468795.103 0 0 7896639.282 0 285963.3636 0 2250256.539 3608024.275 2074002.811 5412105.264 1571846.689 2330594.705 7288686.173 5404023.91 12202750.6 5227179.063 3359809.489 4440629.812 2835524.873 112167.0246 0 3797192.839 4982228.02 2568130.614 407735.8893 5778741.539 6925715.851 5807132.347 5315324.121 1888219.544 4783240.936 4718236.864 2184322.042 4286130.628 2423143.551 2080512.877 2718264.72 4712345.791 4781883.14 1613167.431 1389022.12 0 1227017.605 - - - - - 137.5241 118.1 4 137.5555_114.8 0 0 0 0 1870311.416 1908517.46 0 0 1424287.889 2834958.436 2331246.137 1665415.561 1206424.812 1430690.759 1299954.031 0 1581675.58 1160164.877 0 1506109.901 1468886.11 1521414.53 871241.3146 1313251.262 1406527.384 2482400.094 822261.8366 1518205.562 1982458.606 1738999.358 1910210.522 1084595.311 1105860.285 1544220.198 1979419.016 2317127.648 2051516.676 1510038.427 1299507.011 1655929.481 1126494.159 1262215.42 2901649.087 1571298.983 2802848.824 2598658.311 541670.8995 513971.706 557359.4867 286378.8351 0 0 832254.6291 752319.3044 1943589.882 1039322.385 1494485.558 2202327.353 1988966.328 1887585.205 803891.0439 1132032.984 2869881.412 1821459.006 1786178.836 984671.3321 1155366.763 1733162.71 2047757.595 1781129.195 1508146.217 1714888.19 538559.1655 446117.2477 1104742.921 2594857.18 1246149.11 657575.2646 1495506.185 2522480.389 1403809.001 1425479.602 2595433.612 2654624.594 1483232.809 1719099.33 2434676.976 2052021.028 1684966.014 2784231.055 1112277.412 2254807.318 2612313.636 2664746.717 0 0 240167.1929 291907.8255 562197.5721 434874.7955 547583.5792 476175.8335 2385476.646 697841.7359 2533701.241 1702047.836 1927581.586 1708331.985 2253967.991 1903213.779 1887446.05 1332459.192 2829316.933 2020566.553 1720651.374 463709.0108 1415642.548 1388618.721 910392.8277 2047618.691 391740.9418 551434.1465 1004897.359 1232232.673 2842569.091 3096671.233 1902377.706 1801539.758 2871429.043 2646480.249 1347373.568 2249583.204 2091615.457 1576453.825 732334.3328 1260533.037 1435970.44 1894834.668 662228.1251 1158461.202 2444315.358 1999132.354 436208.3205 565403.253 386876.7191 771878.1088 0 704269.2346 500372.7507 568294.7432 1891635.338 1089363.948 1112137.861 987140.2552 1046268.156 1921647.914 2225600.459 2634932.724 1829487.563 2289986.683 2144318.43 1356301.102 2007550.415 2159632.351 2528268.914 2044302.213 1274107.302 482430.6357 531205.7902 2485202.159 2104773.248 1275605.301 1109711.315 1293471.274 2241264.764 3476637.018 866318.5285 1174956.396 2300252.963 1746940.154 651359.6601 2434215.657 1473047.935 1216268.332 1426055.667 1326313.369 1541088.334 621788.4503 785849.5415 907664.6647 606618.4245 - - - - - 137.5555 114.8 4 137.7016_96 0 0 0 0 2141681.021 1894400.656 0 990669.3669 85423.47895 577369.3443 209702.5458 111045.9532 378220.3552 290027.359 65545.97694 213083.343 167809.4988 1456012.852 0 66958.69498 178268.7185 961341.2433 94274.972 151974.1697 1149262.163 1874651.782 83253.3398 844454.5092 257585.6632 220429.4768 211355.4989 1101444.211 179736.1459 145578.7636 336113.0906 168024.2028 195587.0368 193841.4425 0 129412.7466 56911.13308 239616.911 536332.9248 826468.7363 0 1917843.508 0 0 0 0 702880.993 519841.0754 0 220559.6482 240211.9166 0 0 0 0 0 0 0 0 0 0 0 0 258141.2823 0 712389.9796 0 0 140491.8403 31055.57918 112108.9397 173848.9516 993848.3618 1722865.948 2963876.328 1363356.585 0 1235698.848 644705.8079 184203.0604 802792.6642 0 399147.8869 48831.08828 67075.42435 280640.6222 81535.39786 214463.4461 1474187.715 411048.5441 515213.042 423182.1634 0 0 0 0 134294.5521 183700.6113 212918.4744 0 829479.2492 194909.7132 415033.5504 278750.7683 915401.9156 225207.6959 0 2760285.349 476068.2453 294254.1393 237321.5734 461847.2856 186337.7864 277014.6772 305884.8054 253714.2158 162445.5848 162845.0002 312907.0594 230568.0572 1107726.7 405509.0438 925381.7631 1594053.326 524346.196 403949.0351 817797.6411 291517.2949 340786.4012 184261.7124 546361.2929 209411.2234 264211.9744 280969.7017 258546.699 226740.5725 624055.5225 460517.2545 0 0 0 0 0 0 98098.95689 303591.4006 0 0 95103.36305 0 292281.4353 274317.154 268718.5493 427649.0003 186159.9279 262130.5804 1565586.203 567236.6606 0 0 0 373117.7793 216920.6271 1279997.548 85297.03874 718977.2051 176647.869 313495.355 148320.3593 379616.3684 418810.039 933289.7029 372607.6276 238601.0399 354282.7337 227925.6702 390357.7415 316623.987 350168.8628 0 493802.3279 970601.244 236006.967 0 0 0 0 - - - - - 137.7016 96 4 137.9228_106.9 0 0 0 0 0 0 58448.13886 232483.7264 845460.2592 0 882627.1943 0 0 0 145275.1527 3891873.787 428588.2416 0 0 184128.1993 184959.6988 466117.7269 149385.3315 143456.1107 170234.4985 0 0 0 630148.3783 0 886055.0784 0 654723.5659 106615.3478 0 0 160935.1062 0 190637.4183 191317.1145 103469.1888 301024.1783 0 0 0 0 0 0 0 0 0 0 0 615360.9707 263443.0731 901345.2165 1012612.646 1185684.136 502065.735 260124.3074 1102663.945 0 476209.546 1183310.841 199626.0039 384433.7617 1022689.532 750132.749 512654.5657 720595.2898 0 1060193.213 570585.0056 767675.008 122266.0621 443004.8728 299857.7608 221198.7212 61122.64852 369325.4615 131410.0534 404120.7157 0 0 499455.7025 0 414227.9333 477499.0264 370122.9714 114025.3729 95810.63099 615572.5549 337734.3033 787651.2259 0 0 0 0 0 0 306652.7553 244599.253 0 265769.4574 455160.0628 349393.7756 438329.0129 607163.4706 310539.2777 0 0 276283.5006 0 0 245544.7393 337757.8054 220587.227 935232.9921 409784.2303 294774.3802 291794.731 246162.5499 415424.9702 281535.9637 259122.8981 618814.9933 355983.2195 305328.1092 0 0 0 231229.7126 4497651.472 388839.8057 0 302264.2618 365645.6279 376063.6745 392487.141 442013.3525 174543.1722 246053.146 161772.6721 167993.414 0 0 0 0 290436.1853 289841.2082 577899.0688 321912.2523 309490.8701 338073.688 307225.0155 247596.7478 0 0 0 0 0 259491.4467 0 0 0 0 260159.1652 292295.637 302104.2592 0 0 0 274506.8104 0 0 0 0 0 0 417718.7837 0 346136.9124 253332.5444 274906.888 475477.6176 0 286174.8843 0 0 0 290505.764 - - - - - 137.9228 106.9 4 137.9642_14.7 185767.2008 139632.657 104968.5219 95717.04687 92220.16106 180620.2457 168454.1557 148062.3584 107670.0845 224184.3918 226952.9862 199559.4459 162388.3216 224969.932 186388.2413 212645.1397 176699.0668 136422.7397 205880.0009 500057.9197 162960.0847 103973.1903 134399.8288 161659.6678 223885.4663 184766.9776 189945.6369 135958.5898 191982.6789 147019.561 98348.67899 170528.1558 156039.1422 122983.7703 139886.2908 72113.88294 138467.3907 133001.2194 122390.2671 106305.5345 169724.1365 175564.5989 139427.2136 108971.9507 170220.8965 103423.5295 7433.452582 72445.05625 120638.382 70137.11977 90292.50881 38598.69882 69974.71801 88379.36288 226667.3864 115521.2222 122998.0925 243623.7271 161982.5009 177381.9146 278104.0159 231282.2586 284614.4627 410107.3577 155181.3283 210423.4836 196913.2549 230197.0954 176756.8009 151798.0472 201071.2723 209269.0999 95082.5619 70953.92073 193558.1944 149299.19 218079.7945 131639.9958 106441.1004 58178.49344 157576.8873 105387.3526 85988.06359 94184.8263 222369.3307 186680.3469 199685.799 141804.2158 124686.5383 74939.41955 174614.1627 229844.6037 93732.76371 137061.5521 117267.9729 24909.02951 30978.06299 103464.8942 79547.0451 66026.9732 86051.59067 65396.59121 115228.264 127473.9395 56349.83401 120972.2145 155661.0871 116841.5907 146629.3726 182076.0199 276991.5221 163174.902 167520.8241 212453.2865 128452.1833 184406.2238 94850.14377 86167.23121 143141.3529 194196.6532 97539.96163 106415.1384 90301.14562 131951.0149 435863.2964 269799.2443 132229.3044 297711.3931 230496.9721 261256.4167 175192.1169 181713.5855 180355.0441 146976.7643 151533.2838 165465.1489 118194.9611 145277.8825 209296.2057 190365.4725 123680.3656 172357.7484 115027.5384 79556.91686 99484.69712 197386.8935 106496.6333 103283.9045 128725.3731 92577.64572 124355.5294 88199.94538 132302.3464 118592.2157 122329.3781 141004.0598 428428.3822 117509.7393 134235.3088 369487.1069 131081.2869 150558.878 124294.2036 159111.9691 0 170324.984 116974.6119 131835.092 128776.4415 138526.8039 118300.8637 142889.2273 156092.1655 166376.3459 156854.0456 155837.478 157793.7922 162942.5387 104531.5895 150059.5421 130109.0223 148777.1568 140115.1634 194715.4029 289307.0339 181322.3766 156985.4268 141592.2198 104123.6967 115764.2461 116314.214 - - - - - 137.9642 14.7 4 137.9643_286.2 1273381.907 1837875.576 2231850.709 1454865.603 2681624.376 2491027.59 3560428.14 3286196.94 3065385.227 2770978.286 2600194.033 2301822.416 2734807.67 2923554.194 2198013.226 2241221.684 2449832.56 2684586.194 3175537.417 2767358.983 2441092.438 2704779.77 2016699.324 3302748.799 2998159.992 2249511.351 2752812.118 1878515.551 2269084.558 1425246.342 2507065.366 2502506.832 2698963.867 2620779.497 2163083.107 1960665.079 2636480.095 2911593.406 2717184.746 2264535.183 2486045.836 2472186.342 2496278.315 2241578.867 1752884.496 1882361.889 1528851.393 2224912.045 1786206.572 2637231.35 2392761.679 2669592.931 3107933.876 2193115.799 2915912.139 2590115.061 2414410.322 2684703.233 2476579.207 2020704.572 2536790.232 3354493.586 3701749.099 2609651.744 1879788.025 2110531.403 2726575.89 3405324.747 3012576.487 3689167.605 2629543.375 2866920.844 1639467.158 1911920.71 2187313.469 2145500.776 2168989.608 1293473.792 1568890.085 1998066.199 1639337.881 1752870.51 2035099.819 1666143.113 1828286.62 2884273.351 2726897.31 2236616.191 2072853.653 1885964.647 1934455.597 2314529.514 2195263.545 1735083.747 1834488.066 1802228.038 2467989.192 2621489.905 2534928.313 2699529.671 2446393.512 2562000.258 3161916.652 2757499.516 2630099.301 2772744.655 2889774.299 2851428.081 3168173.667 2079842.072 2125862.868 2271592.277 1910166.112 1321131.483 1253552.969 1034733.93 1803672.843 2447053.174 2690948.28 2541509.38 2628831.54 2498011.215 2374612.538 2751912.833 1950468.203 2263288.708 2399446.343 2752073.303 2460568.255 2133769.928 1937600.783 2037615.224 2345809.201 2459419.179 2902683.504 2187324.39 1295271.29 2167573.631 1951387.019 1779577.825 2464196.399 1539444.218 1711817.059 1462225.474 1484353.507 2596657.486 1676116.343 2321694.926 2587800.617 2955032.218 3281730.874 2031273.551 2453392.42 3256765.968 2826520.604 2629003.711 2464811.978 2911431.804 2379771.137 2423464.443 1829726.075 2606651.512 1110571.123 2128361.733 0 1689525.416 2220859.431 1498768.182 1730992.383 1703616.886 2434772.734 2202611.822 1869080.011 2047098.83 1908960.673 2735351.462 2196204.335 2267676.859 2556464.463 2269000.311 2555464.09 1938007.2 2407731.545 1766644.43 2481366.609 2053438.434 1938640.599 1781123.289 2437026.124 3379379.979 2221415.76 - - - - - 137.9643 286.2 4 137.9876_241.8 421308.8151 346278.219 1537434.106 1338139.432 1510647.957 1160574.589 453097.3098 865230.7306 967941.78 1757742.639 745499.3808 0 253327.7322 338732.7603 0 650051.2683 1056112.489 825375.8298 910076.7096 1586039.53 0 1058728.353 347675.8044 548285.5747 754652.334 573809.0699 566123.5327 0 387010.1752 636582.8686 1430829.793 1753945.496 905972.8414 1505047.183 1305412.815 0 620014.2414 1085915.124 1501189.947 276156.9076 433623.48 772240.0425 558139.894 1605297.747 0 0 1076022.273 2719337.719 0 0 0 1100797.138 802279.6634 332413.5661 804465.5664 266132.5744 1196166.306 649916.2428 428719.5491 0 0 810913.6884 1430587.146 2258795.686 442989.755 1144565.183 696392.3619 1769411.739 454059.0884 2943913.288 691477.2577 1157112.741 0 0 0 0 261376.3544 0 0 493420.6307 398090.1107 1984568.256 0 262933.5913 899341.5917 1118725.803 617495.793 0 0 698262.2142 0 0 0 0 0 0 655915.3666 0 928923.6427 0 208888.3105 0 2007295.185 766154.8947 563272.28 1484519.009 1760800.581 1343690.695 0 0 1713245.236 1598774.919 0 0 0 0 0 0 1197931.206 0 0 308970.1597 565575.7097 967077.1314 290716.5655 1188548.279 0 833134.5752 1221628.428 0 0 266401.0397 558784.7932 0 760862.5114 0 0 802580.3765 0 1543602.706 0 1098729.006 415634.8924 0 0 161691.3295 0 0 816967.4605 0 1407064.495 515346.6083 0 1060782.45 926899.4824 0 0 1373417.401 0 0 0 518586.1695 0 640970.6529 0 295904.8092 0 295749.7964 126632.959 0 0 0 0 0 0 0 725378.839 0 1420924.135 0 617093.9127 0 1169635.074 0 1113403.012 0 395041.9359 0 0 2463725.03 0 - - - - - 137.9876 241.8 4 137.9985_146.7 364717.0009 0 0 0 497197.4657 330336.0044 450230.4976 385456.749 476997.056 639361.8096 690300.447 549966.5062 450915.4363 409315.0399 324761.9198 296749.1468 524558.9376 290593.9612 326132.2847 301614.0801 315651.5042 395771.7792 329476.3779 295455.6446 329542.028 340947.9226 253552.6727 325797.3716 302261.4812 373678.7288 328543.9513 0 394355.5892 290341.4358 292117.8888 302787.8196 513685.5565 401791.277 261790.1368 302705.107 302803.9072 697098.4836 413224.1466 587368.2204 369684.7969 254988.8501 0 0 0 175025.2363 0 359558.3674 280044.4315 375822.844 291807.6128 456515.8764 484212.6257 657707.1407 217197.6819 286796.2184 413808.5137 322821.566 310999.3831 465202.2308 468750.7588 393562.9864 371366.8145 321230.3945 336035.4387 344390.8844 315035.221 373867.6729 393867.0478 442687.0129 319384.7978 336593.3009 323747.1739 389422.2566 793942.8926 405854.6851 367378.7398 324691.2004 255172.2693 338059.9134 317591.3349 500113.7271 392029.2556 265407.339 310388.7628 0 356110.9851 341639.347 292889.3097 344380.8947 911825.6967 103831.1578 382251.8389 545934.9031 847290.8882 1000640.1 421355.3623 297027.4149 0 342318.9335 404701.496 418437.9598 409215.3899 265029.4113 302414.5818 324124.4854 400197.3411 399708.9432 779342.789 428644.1792 293848.1388 365876.7418 278334.469 274478.5056 257071.482 370588.6642 268854.3539 323042.7236 301195.0296 377253.8178 325585.5312 344512.396 288673.4287 363421.045 506133.894 0 392121.8211 413448.473 467414.8272 373142.1127 477439.2499 0 313103.7885 339193.7636 328621.4261 349449.5802 298659.9772 310716.2654 23964.96719 21737.95895 0 578220.836 0 0 263747.0294 281186.5065 354420.7501 317097.6268 322695.0631 472563.1611 633295.1506 368020.7417 282508.8832 373694.3863 264931.0959 343034.5827 402259.2369 410247.1697 665166.8891 0 623719.2303 349615.3292 0 265484.5089 298583.6648 452222.6094 327471.5834 545082.8018 231382.7757 341664.2103 252967.7756 0 248451.5332 276101.0245 382527.319 314387.5028 322345.5029 278896.3021 296023.033 320508.5914 531021.26 248967.6162 294665.5626 0 0 0 410164.5964 - - - - - 137.9985 146.7 4 138.0087_172.3 0 0 0 0 655106.7513 537529.6466 0 0 0 0 581452.1438 0 0 425986.0037 0 0 0 0 0 0 455807.3274 552554.2029 312975.0924 0 616531.783 580463.8511 0 0 0 0 0 0 0 0 1013280.092 0 0 0 0 798149.1137 0 0 0 0 729973.6667 633589.8344 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 403656.2148 0 0 0 644440.8544 653885.2208 0 0 0 0 0 0 0 0 0 0 0 0 0 0 846043.7803 0 0 0 0 0 0 0 0 687932.2972 590914.2784 667729.6684 0 1010647.736 582782.4275 524498.4006 740427.4337 502892.3949 0 819818.9439 0 0 678122.5505 0 0 0 0 0 0 675518.0156 699960.295 980938.6103 306816.4882 331650.7344 0 0 0 0 0 0 0 0 491033.6243 0 0 0 769200.9078 572333.0348 0 0 0 0 0 490880.6737 414127.3177 211178.6649 0 395141.6383 520326.021 0 0 318562.1063 953693.2706 598874.6582 0 1132913.333 646834.5967 994716.0855 1426812.585 1028188.894 734164.2231 1348630.309 779802.73 623789.0662 463503.5796 344658.7332 485866.95 0 380169.5651 0 0 0 0 - - - - - 138.0087 172.3 4 138.013_62.4 6103956.542 4721752.527 5764629.224 5943988.543 16329315.44 16141347.58 8307087.089 8816421.018 9450212.981 10167725.45 10564270.19 8535044.338 8691505.631 11308038.75 9206807.806 10917429.89 10432409.36 9698740.909 9484093.455 9457052.612 10695142.37 13877028.82 11241091.68 10720600.53 16436339.04 16162141.33 9853807.487 9027261.014 10957200.18 10036800.24 10911825.13 10798392.37 10769976.98 11404552.94 11610674.26 10382410.24 9805633.549 12098302.72 10191972.38 11707088.36 12161066.39 14424468.2 12269283.04 12177348.11 15709754.95 16311196.09 5880276.552 5843839.682 4958461.228 4474843.219 15737539.16 15072472.98 13716456.01 13702156.54 10453187.78 8030528.789 9242758.255 9241687.174 10976257.11 8311939.48 9525902.984 11028047.84 14886555.47 9682034.289 8787495.091 7667572.409 6781598.93 9858250.073 6749923.44 8943397.925 10486899.49 11452521.57 11458249.95 11489082.83 8977257.073 11053294.89 10613342.72 8300673.601 9391030.735 8486798.106 8056992.889 10159305.39 10297448 9782564.574 10627540.64 7882414.482 9166181.815 10378037.82 11675685.76 14140738.37 11670348.41 12042276.69 18452231.29 17511637.55 11824516.23 11505638.7 3424343.58 2857579.525 6935205.553 7131334.749 11003112.31 10676208.81 8395039.913 8703174.989 9480826.266 11708504.57 9206225.236 11718040.65 12361400.81 6968037.932 10806273.91 6915438.785 14044947.43 9230207.188 9379237.084 10268885.29 9740906.55 10093653.54 10560179.41 9068471.462 10678268.61 11528711.98 11000374.87 11347318.27 9269135.125 10948645.03 10160325.59 13150901.79 12993349.23 9051446.847 13138005.24 10401585.18 11715517.48 11061748.15 13460880.98 11188807.86 11063698.22 13821198.44 13382213.72 17769216.63 16230254.45 16354096.37 6641936.405 6735616.525 3089337.88 4475649.334 4727181.364 4806386.832 10053934.11 10151389.16 11963230.75 8161921.007 9225759.96 9136739.719 11221655.44 12271695.92 11481104.11 11434626.77 8134427.987 8956037.226 14534632.6 13601369.72 12148868.57 11640791.08 9312865.548 11824692.08 11044951.37 9576870.157 9250234.714 14957212.75 13140861.78 11540900.82 9493080.817 10179730.76 13809191.86 14349870.71 14673808.09 10915296.27 10245824.73 12589728.04 12253694.76 11977541.99 12313234.03 11534422.42 13616510.92 12027274.6 12753516.16 4873435.426 5360662.598 4899066.661 7933065.628 C01218;C04037;C05385;C14899 6-Phospho-2-dehydro-D-gluconate;2-Dehydro-D-gluconate 6-phosphate;1-Phospho-alpha-D-galacturonate;D-Galacturonate 1-phosphate;D-Glucuronate 1-phosphate;1-Phospho-alpha-D-glucuronate;3-Dehydro-L-gulonate 6-phosphate M+2H;M+2H;M+2H;M+2H Multiple NA;NA;InChIKey=AIQDYKMWENWVQJ-AQKNRBDQSA-N;NA 138.013 62.4 4;4;4;4 138.0275_115.7 0 17034218.37 10258923.16 10641010.57 80896352.49 80091151.31 0 44423167.61 55021461.69 80421891.16 70516485.93 65747896.64 70029705.31 68639379.62 37835674.74 82216994.66 51016854.42 24939202.66 48906631.17 33704221.47 55125573.67 92507701.53 31311751.69 30987193.84 76611435.05 78041793.83 42121432.65 53764138.66 65809605.38 51558874.82 49582692.72 43871397.56 70962290.61 45302137.7 54860968.32 62670667.07 52235554.26 53654884.16 30904622.36 39431826.41 42908025.96 81871124.39 78919717.48 58200341.92 76924750.86 77441629.84 12426980.81 10129973.47 12261500.21 15315925.19 13524100.15 13764358.75 28520430.13 29656180.73 68425005.04 36787735.84 41153059.23 45080630.6 49874186.96 53325539.38 24248847.52 35455977.69 66641541.37 45095724.41 61667291.12 33369192.48 39643512.14 51795699.25 36322247.76 50462530.45 34835464.2 58984535.84 21777537.57 20992385.48 48642426.55 87963847.2 56782254.61 32656296.27 50343004.44 74092130.91 27400640.14 43146549.16 77052711.79 96208581.37 50423409.73 90777209.15 70080865.35 54927204.62 48598055.05 97069076.79 38327586.79 64207276.14 87426236.31 89353111.41 13720029.33 11171528.31 13055747.11 8858326.975 9847917.915 9624348.569 16233432.46 16423218.91 76237289.98 32576703.75 66396683.45 43323054.53 51355693.74 51510933.28 62235321.99 55675738.9 68223560.62 41200759.83 98255782.82 65639804.61 34185682.64 42367483.05 41990181.99 52203575.51 59564930.1 35688739.55 15178723.15 13901167.76 54215375.28 46576153.59 73873610.38 87350681.08 45485366.55 66424348.29 96986080.1 80986823.77 84038504.03 58758794.34 71584117.36 43188600.21 80858687.83 42489758.4 43614191.07 48457821.14 57654911.72 57588061.87 60012847.79 57497256.46 10389431.26 9300046.134 8614450.055 13815072.98 14662555.27 14987989.1 16964160.85 17671515.94 64672958.63 22718022.99 25899176.19 24328344.6 59751340.27 81603925.38 58366583.88 64697503.4 44145469.1 67166274.82 74334680.11 81297835.81 74251628.3 68206170.49 54508695.68 69532150.53 46082839.31 17696603.62 17637547.59 77974463.55 80990996.98 52830795.03 24244327.15 67240949.53 79001142.47 90344254.5 66609425.42 49296554.94 56950901.99 58971678.08 71899469.33 62066816.37 49679985.1 45922712.27 52256250.46 47302541.03 47299226.03 16115198.63 14958526.72 15248182.16 13263773.86 - - - - - 138.0275 115.7 4 138.0401_115.3 0 0 0 266276.9973 878919.6267 1833965.816 708995.3 549498.3666 1300977.368 2211470.698 2167165.849 1923440.783 1990768.848 1764692.082 1208742.487 2526896.718 1845069.906 615832.0317 1463308.644 1202489.68 1839037.756 2778897.317 1000675.645 754735.0736 1677567.539 1442480.157 1224904.315 1801483.307 1787811.292 1654596.135 1577678.855 1463872.777 2341136.944 1466476.995 1855810.794 2260436.421 2105238.21 1885157.826 1116795.064 1213768.402 1233537.265 2364357.672 2639692.878 2026343.964 1273211.224 1534067.271 1335536.255 1882023.927 3962870.131 675105.1609 0 465762.6748 783105.716 1175975.021 1797446.602 1286627.074 1392464.703 1567363.409 1520905.064 2061907.524 0 1661634.156 1748217.238 0 1456873.34 693400.3885 1408598.053 1178804.753 1613561.218 1364973.109 1163638.586 1787122.642 509278.5813 442860.6146 1510485.696 2544087.42 1386019.96 1278832.468 1673463.672 1778244.477 1381120.089 1298101.694 2854479.848 3136670.365 1530129.214 3276423.887 1955710.805 1890553.06 1630846.8 3071516.29 1722993.414 2272618.745 2207259.7 2123305.574 543268.3882 554576.8308 549319.9671 346939.3449 407585.0578 404359.0949 471539.4174 452582.202 2582586.879 1106738.558 2150855.306 1418823.663 1458049.085 1444611.987 1353416.521 1967226.701 1925750.404 1332121.872 2668105.257 1870558.112 1384570.9 1507564.451 1417544.646 1376783.436 2042056.896 2115066.755 428671.3829 395179.5702 1858056.86 1417103.127 2809451.398 2468125.594 1314635.848 2016616.749 2971266.641 2969037.083 2725885.134 1887793.339 2496563.355 1564565.613 2579953.592 1582254.794 1576358.724 1649040.43 1993396.146 1769561.54 1603908.279 1148955.78 485495.2276 471899.8674 519122.6935 679513.6714 867666.2538 1010066.286 557939.2374 659211.2016 2178856.676 1026638.002 939019.844 851017.4894 1961028.196 2506457.389 1297768.048 2026181.295 1708394.336 2402455.431 2226664.784 1638279.45 2168267.206 1503150.571 0 2598963.773 1684967.739 592361.2914 549191.7854 1405034.634 1865247.423 1585969.056 1066693.142 2614327.116 1835595.581 2753611.388 2239387.907 1906612.738 1764437.925 2008108.701 2590099.702 2364359.625 1838926.799 1675942.599 1453222.755 835496.5627 769746.5991 608640.5016 807986.7405 989587.4063 478973.7027 C02287;C18091 Hydroxymalonate;Tartronic acid;Hydroxymalonic acid;2-Hydroxymalonate;2-Hydroxymalonic acid;2-Tartronic acid;Ethylnitronate M+NH4;M+ACN+Na Multiple InChIKey=ROBFUDYVXSDBQM-UHFFFAOYSA-N;NA 138.0401 115.3 4;4 138.0429_43.1 2147166.782 22935510.66 255501.4802 178484.9775 1632927.573 1676354.634 2293868.11 2076800.334 2501703.001 1478320.437 2307105.496 2494891.076 1407734.2 1568785.766 1711317.943 2578245.782 3886871.515 2785020.427 3973279.737 784660.5061 3710399.601 6707369.375 871019.9148 1386911.711 1548845.466 1540525.12 1596075.449 4777016.753 2061306.64 1323494.776 646535.7331 921426.0811 3676984.422 918566.0492 1099403.381 342353.7056 3470232.54 2108422.05 1680855.365 851501.2336 1595688.985 1946090.197 3392083.709 801976.7502 1499648.009 1380593.741 691493.7257 1978527.077 20205117.46 23969475.34 653720.9484 3402478.286 1863961.086 1857171.553 1675277.938 3012634.418 1836836.072 2814455.538 2738163.474 1513738.322 2587202.568 2077618.607 2439831.407 1558317.405 1378916.313 1739145.137 1430224.745 1675901.513 2657402.748 1959469.328 717004.2798 2821601.197 1601276.474 1604993.712 3142797.237 1231655.195 822973.3533 2417975.982 2628308.359 1661312.118 1300164.846 1467895.705 2603843.602 2268483.381 1606017.217 3748775.835 2616101.444 1837205.73 2416764.087 2277820.637 1477489.015 2312889.744 1867775.903 1897780.193 257781.8133 1841006.302 19784778.31 20715039.43 111504.1603 0 1261170.943 1372778.34 522412.0119 5857850.188 2241361.972 2654731.24 1281471.944 2368215.695 1715186.434 0 11018573.48 1246568.274 1909294.569 4820783.107 1713384.849 1719353.419 1634631.818 2678870.028 343203.8075 944601.678 1280490.899 1322206.2 1575284.729 3558177.187 2403801.92 1591268.886 1754869.219 164027.9497 1925580.082 2345396.159 1502937.972 1956073.553 2717002.221 1822779.981 2218357.774 963491.7105 1492280.366 2308869.425 3027852.68 1568373.602 1608239.411 1594788.119 1237704.884 0 19960996.92 20384818.74 2245916.274 3445126.366 1478726.336 1568295.971 2007898.763 2253383.662 3033329.667 1841699.801 918252.6676 859660.8455 1816774.985 1728214.25 3211003.458 2831272.922 2131502.277 1235799.489 2140198.206 1304786.038 0 1955685.78 3478873.625 1708840.797 1509582.26 2664159.594 3093798.896 906220.6914 864536.7928 2614675.225 840140.1609 1707170.963 2129764.057 766821.9402 1422577.717 3310366.02 1347331.202 2747047.479 671703.7578 813102.2065 1564531.101 1755889.002 1801656.371 5815931.937 2367762.259 20795034.71 1020381.256 C00262 Hypoxanthine;Purine-6-ol M_[+2] Unique InChIKey=FDGQSTZJBFJUBT-UHFFFAOYSA-N 138.0429 43.1 1 138.0487_50.8 37677524.41 91878940.91 25195562.1 24456421.09 81809587.73 74088053.21 23324042.43 24683072.83 40053931.06 43302111.83 31855819.12 31228808.4 35937853.08 49198610.62 39716323.79 47535324.84 30307403.85 24879274.98 34434745.8 39352621.2 35370067.88 47652583.17 50820448.57 36934693.94 69819592.22 69910389.91 31425905.92 35555780.05 45473832.08 37895785.99 41076120.05 40699574.86 30780573.11 41301828.54 40442959.03 40641629.67 44021516.82 29401021.2 34340695.81 42093964.57 35116779.06 40257823.83 34124240.29 41685516.12 62885193.53 65751869.37 24811673.9 22613469.3 84909561.18 86283961.79 80483955.64 83940834.87 62414636.01 51094671.67 33323934.59 23616209.52 32587878.74 29896131.62 27783945.19 33121898.64 27801443.79 34648272.06 48557949.37 29772879.15 35919831.45 29124897.99 33421660.7 39375967.12 30869234.55 28739987.35 36554870.75 30521772.62 51239399.08 47816577.38 27057437.17 37018349.74 36386573 29975248.06 29066207.19 28346671 31160842.12 30316219.09 38054497.13 33865870.73 36046619.57 41249565.48 24554396.98 33428433.87 41505009.02 46480859.94 37882909.25 40986636.89 64401632.97 62349472.06 67080355.54 67727011.47 75637868.05 90533919.95 39269146.48 42906398.83 56783115.18 57312686.34 30283657.38 25694707.67 30275486.91 14959494.52 28333574.95 25179589.22 27371876.33 35340278.24 73566453.77 34546743.72 29053069.93 19472991 38709400.82 42841889.68 26648816.85 24717751.35 41593291.29 29386839.61 47461877.87 50543555.66 40970601.03 49391550.56 33494545.6 44455705.5 40025929.82 44080954.55 43283452.51 34491218.89 39585120.81 40667071.63 49354504.43 36903049.92 48421689.31 27457137.15 40527200.08 43867280.46 48318371.6 67732106.83 60923233.67 60217681.37 35314450.78 35161039.04 77052160.16 79452874.62 14668358.36 16307774 37504283.08 40680079.27 41903685.07 42462847.81 17305711.56 26488147.42 49978246.38 49424494.5 49206745.71 53245619.46 21249714.83 24717742.09 52596773.89 49507954.4 51167117.07 43964882.71 39896103.33 53921947.99 32799865.15 35817331.11 35661689.26 47730336.61 42348970.93 55737523.96 48905998.4 45738788.97 62916671.94 42373175.72 57236013.11 44231013.06 35147265.43 53153270.66 50974453.32 48661940.63 36903266.17 37835905.48 39243934.28 49411234.7 49586018.38 14826627.89 14276513.75 80259888.38 35454502.08 C00774;C08929;C08948;C09029;C09320;C09735;C09952;C12122;C12124;C12128;C13767;C16415 Phloretin;alpha-Pyrufuran;134-Trimethoxy-2-dibenzofuranol;beta-Pyrufuran;124-Trimethoxy-3-dibenzofuranol;Ptaerochromenol;Afzelechin;3574-Tetrahydroxyflavan;Fisetinidol;3734-Tetrahydroxyflavan;Methysticin;Luteoliflavan;Apiforol;(-)-Epiafzelechin;epi-Afzelechin;H37;58-Diethoxypsoralen;5-Deoxyleucopelargonidin M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H Multiple InChIKey=VGEREEWJJVICBM-UHFFFAOYSA-N;InChIKey=LZNMTWGKSPOPIR-UHFFFAOYSA-N;InChIKey=XLCIGBDZQKRLPH-UHFFFAOYSA-N;NA;InChIKey=RSYUFYQTACJFML-UHFFFAOYNA-N;NA;InChIKey=GTEXBOVBADJOQH-RQOWECAXNA-N;NA;NA;InChIKey=RSYUFYQTACJFML-UKRRQHHQSA-N;NA;NA 138.0487 50.8 4;4;4;4;4;4;4;4;4;4;4;4 138.0547_48.4 18024939.63 15223239.85 12654776.06 11585931.88 3153398.786 4194982.939 814245.3401 2190213.473 6776023.779 1229422.439 975004.3247 4022852.121 3799094.188 2054913.704 1601216.301 1247645.476 2136792.859 1564210.596 1084609.869 1370085.94 4061006.044 1457444.961 4767454.862 2001388.236 4914180.416 6412554.874 2499089.162 2025046.638 1079427.802 1447106.127 2472216.544 1502839.33 3769712.988 3693708.122 1606107.885 2921744.458 4096979.969 1667038.091 2402177.41 3915225.399 2368326.788 2329911.186 862874.6525 2008481.459 5693669.522 3165385.116 12117186.85 12753908.96 15423824.03 16411627.85 8829619.291 11631220.54 4124176.955 2797232.533 2266775.97 728864.5705 1427731.86 2067224.149 3010936.965 4721017.431 2730995.53 3280332.226 1967746.161 1438450.975 1061071.182 1477249.954 2123683.405 3880701.405 3690254.11 3954838.767 2840151.78 4601174.873 5379225.47 4139110.474 12100759.54 1332827.351 1521898.965 1935121.343 1126377.514 3262072.54 1629338.644 1925168.516 2170785.322 2980160.295 975487.2849 4704860.847 1799806.831 4058208.457 2401076.372 2329203.642 1335999.832 6073905.456 5857246.768 3833614.109 17080350.33 15141995.98 15208557.11 17051787.25 7940634.201 15579092.61 4055795.083 5653473.19 2574391.937 5825412.916 4232481.215 739600.7936 2154529.075 3318581.236 2827829.669 6376081.424 5765919.01 814246.463 2208072.174 1303319.067 2281762.82 753298.7804 1595511.187 935695.5866 1535151.544 2722529.616 4227019.327 4465003.999 1563693.704 1982009.569 6197721.246 3677613.433 943682.1127 5454399.847 1984146.966 1908334.657 1427531.585 2204398.793 3385767.058 2385669.277 2683141.955 1308001.36 2866560.063 2484400.589 1282037.922 3814681.409 6394246.547 7111755.157 12204393.66 9068045.968 20669753.4 14583851.28 7983910.546 10837157.22 4060297.077 6359234.411 1882834.059 2312328.919 2123827.921 3520279.74 2377293.358 2456163.374 1783400.781 2040805.342 2582811.26 2340563.328 3432815.383 1916856.697 1845307.026 1221556.45 12777766.86 2551947.951 1429781.744 4202048.157 4354768.885 2343121.282 3040684.533 2249325.89 2167618.667 3909614.139 2130773.614 2087866.514 1914753.094 2700488.343 1396024.774 2497941.085 3207722.32 2387722.314 2532988.052 3166490.133 2068220.408 6457395.203 4079965.222 8450263.742 8904250.119 15407363.53 14921486.5 C00108;C00568;C01004;C14394;C15533;C19486;C19597 Anthranilate;Anthranilic acid;o-Aminobenzoic acid;Vitamin L1;2-Aminobenzoate;4-Aminobenzoate;ABEE;4-Aminobenzoic acid;p-Aminobenzoate;N-Methylnicotinate;Trigonelline;Trigenelline;1-Methylpyridinio-3-carboxylate;Betaine nicotinate;Caffearin;Gynesine;4-Nitrotoluene;1-Methyl-4-nitrobenzene;4-Fluoro-L-threonine;3-Nitrotoluene;2-Nitrotoluene M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=RWZYAGGXGHYGMB-UHFFFAOYSA-N;InChIKey=ALYNCZNDIQEVRV-UHFFFAOYSA-N;InChIKey=WWNNZCOKKKDOPX-UHFFFAOYSA-N;NA;NA;NA;NA 138.0547 48.4 3;3;3;3;3;3;3 138.0551_243.7 1617510.836 1377490.957 1067637.621 995442.374 1774089.849 1172066.129 1031837.64 714780.2256 1056883.529 907720.2115 1316110.474 1151304.174 716405.166 1629581.236 1586262.388 1641593.602 1242635.263 458143.3958 709156.8297 1248886.477 1015558.925 1474083.172 1243617.731 899812.6957 810622.4006 1370546.271 1527807.032 1364231.161 1959226.663 1542812.817 1320010.301 617357.6611 850300.6672 1340662.491 1322357.291 1632894.426 1416938.554 1494713.233 736176.1538 1399538.444 1193193.286 1280044.358 1362741.34 1451963.582 1151333.191 858013.8584 603650.5969 1240953.169 1401544.12 1594501.296 1839238.168 1397316.97 637940.9146 522044.17 1387472.544 1517284.702 1428853.049 1185838.907 1670014.74 1612296.787 955797.1701 1407948.46 1733754.383 1380066.584 1481697.565 1520342.75 1136312.231 1594839.758 1366737.186 480524.1536 1964639.828 1059714.169 829478.7255 680120.0233 1193316.545 891379.2039 1018235.412 1468173.76 934865.3084 1432329.28 1222426.396 1455744.713 1456987.373 1276887.698 1064459.984 870323.9154 1123309.407 1130692.639 1323986.747 1369244.184 924904.0989 1185498.697 1004111.606 917293.5935 1116880.722 644543.0262 1022898.359 1311349.581 1566009.648 978306.2703 1346876.11 985147.2223 820447.3422 821916.7848 1486703.181 1432679.188 1026023.37 1606822.556 1022042.775 1016904.764 2011410.939 1010352.906 1107680.458 1278141.707 1623200.812 1806197.32 460617.368 1560488.727 1222762.589 1134848.989 711694.691 1004869.512 1249019.711 1217396.986 1253312.679 1333362.033 1481628.757 567263.6676 1126144.913 1409688.613 1092935.302 1190065.493 1108272.544 823644.3962 1024794.375 1089694.467 1416370.425 1047265.137 978347.619 988362.6921 911419.3557 833061.1292 1789124.823 1687079.696 1396464.672 1773441.458 1282648.095 1501986.015 857370.324 971434.1768 1456867.381 1427212.684 931872.6213 1018807.364 774648.2342 1393787.509 1974752.618 1056929.614 1288068.403 1014139.289 1076215.586 1300408.833 1192594.5 711216.7707 947528.2863 972395.5037 1236999.926 915091.1118 1375510.483 753384.829 1769800.947 669788.057 1705317.573 1364540.615 1425945.594 1838939.505 1349369.552 1500739.691 1566014.324 927402.1827 1208336.989 1498995.697 1045779.296 443811.0741 972865.6051 1582564.901 1085001.076 610466.4898 947681.3467 673506.9778 964068.3004 C00108;C00568;C01004;C14394;C15533;C19486;C19597 Anthranilate;Anthranilic acid;o-Aminobenzoic acid;Vitamin L1;2-Aminobenzoate;4-Aminobenzoate;ABEE;4-Aminobenzoic acid;p-Aminobenzoate;N-Methylnicotinate;Trigonelline;Trigenelline;1-Methylpyridinio-3-carboxylate;Betaine nicotinate;Caffearin;Gynesine;4-Nitrotoluene;1-Methyl-4-nitrobenzene;4-Fluoro-L-threonine;3-Nitrotoluene;2-Nitrotoluene M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=RWZYAGGXGHYGMB-UHFFFAOYSA-N;InChIKey=ALYNCZNDIQEVRV-UHFFFAOYSA-N;InChIKey=WWNNZCOKKKDOPX-UHFFFAOYSA-N;NA;NA;NA;NA 138.0551 243.7 3;3;3;3;3;3;3 138.0662_21.3 677283.7152 2334005.9 1533954.437 736322.5591 1242024.007 1122686.258 141647.5985 1290016.602 682907.0716 200343.094 865988.7845 176995.1062 1643681.785 86870.59946 159018.8281 820513.5687 297248.6532 99253.68224 155477.4967 1433083.159 87798.2796 1079930.105 1160004.896 124223.0539 1185515.947 1409556.947 111187.2438 179880.5113 174945.9841 110695.5277 107743.2503 153055.17 1619231.244 1933163.688 140412.8242 132717.1919 1971846.274 146526.0688 496725.4751 220886.1062 191847.4328 191847.7375 274864.9043 94334.99722 597158.3514 929083.8298 1083277.37 877544.7239 2335953.876 1883452.018 1093381.72 1166013.091 1409722.646 717943.7397 262278.7025 1681157.85 204969.4004 260314.3347 327523.972 1109116.679 292534.2839 279659.3346 338208.0919 446181.599 1491518.843 268918.6974 261803.8004 308471.763 172451.5581 546906.373 168587.9744 2182259.245 671722.8131 687847.1132 162466.8395 813408.0899 284935.0652 231398.2912 224013.7598 183680.0493 164503.4238 2733996.585 165609.8279 218805.5359 214200.5554 553300.2823 467530.6072 233489.8229 154291.0661 2390085.04 194828.8668 1855812.323 981462.6004 572290.8717 239296.188 812722.8179 1818884.171 1066433.198 1064189.864 860494.6085 782052.6136 738572.1173 334618.5259 302506.1441 2068411.569 287438.327 904343.3462 380407.0143 279212.5395 355373.5121 316718.5346 275341.6824 306233.5081 372374.856 524137.0051 312417.8896 594033.0326 289118.407 341844.3564 380222.0291 736327.0548 685041.2232 472166.2099 3749986.248 354542.2892 406198.4368 335952.8393 496693.5097 360892.2929 370000.131 1083152.396 939199.7318 304432.0641 377147.8183 375352.598 377073.8242 3013491.625 502884.8066 298629.0632 309329.848 864600.2411 1135596.546 859266.0997 564417.0857 1062042.999 1240226.946 819134.7797 529092.8104 533359.1237 524371.9078 191625.2253 133947.9215 175155.1273 168755.5022 206872.4314 323754.9558 265401.5085 2278233.787 2000520.654 207624.9087 253332.394 222240.6545 226023.5205 188144.5914 215403.5065 2276703.078 1143167.31 486441.4688 534885.7992 1077506.921 189445.9891 180628.1969 377562.82 216858.5027 228292.7437 1614007.687 270650.5416 1775068.229 449488.7849 1737211.641 449780.4668 1136413.633 1660105.219 254991.2572 313028.509 1480809.284 885780.3712 656713.5731 585712.3019 1163147.21 813689.6371 C07054 Isoniazid M+H Unique InChIKey=QRXWMOHMRWLFEY-UHFFFAOYSA-N 138.0662 21.3 3 138.0663_240.1 1481164.893 1502550.766 1860549.583 1133131.521 1529201.812 1427713.247 1358086.946 1123869.306 1557774.248 1518431.202 965799.8664 716183.7683 1280974.974 1002727.958 1512389.832 963051.2215 967423.0533 1537995.81 1427129.515 1312531.973 1349008.687 963087.4331 1942600.099 1803027.386 1399975.852 1228778.785 2377877.824 1810260.3 1265814.245 1404336.458 1229807.558 1637767.943 1411661.349 1581121.705 1550348.688 1265473.493 1584854.04 1425199.797 1352367.317 1536845.004 2437883.597 1239132.057 1253197.927 895934.5683 1275162.643 1463888.318 1417391.48 0 1945713.214 1294505.184 1825151.485 1879828.385 1108245.237 1047473.185 1214050.574 930398.2896 908705.2217 475477.8458 1887188.652 1585498.744 1722111.865 1293509.107 1727385.658 874087.8495 2184721.436 1317210.787 1653715.889 1560821.245 1001002.599 1002408.564 1827695.325 462503.2155 1542789.953 1553766.417 1826379.884 2145127.481 1898541.453 1435923.02 1494376.908 1562549.107 722419.0042 1093056.576 1236118.081 1788649.576 768992.4576 1112963.543 1032882.423 1164752.55 1785244.178 1359626.167 1308041.947 1504990.011 1670679.572 1106171.106 545505.4631 1100120.267 1212585.421 894299.8713 1603419.291 1000856.473 1208791.816 960827.7742 1700317.76 1240326.132 1291208.032 1725586.621 1263353.538 1449705.777 2033591.897 1522081.109 1683669.878 753033.862 1214522.87 1121977.417 568817.5817 1075529.634 1207574.659 1482729.89 1538028.434 1461173.49 1628242.102 1924808.017 1777063.253 1510576.142 1181366.887 1988712.374 756365.5484 1238049.073 1556675.79 1430781.824 1025029.497 1426838.922 1480524.7 908808.8283 2078910.217 1356668.12 1829140.221 1327500.864 1428009.265 1525372.575 1461743.167 919780.0525 1217928.239 624801.8476 537377.5522 1462542.407 1223510.947 1457736.656 1870864.029 1781742.762 1148622.652 1383666.76 1454854.325 1861608.253 1282633.129 1508333.601 1335108.41 792353.1258 1611248.53 1083143.808 1286222.305 933105.9356 1570722.469 1131387.567 477435.7925 993838.5907 2103225.223 1343656.354 1799342.786 1142418.679 1339948.713 1622087.794 1600808.099 1585632.998 1484355.854 850468.6805 1509428.748 1916003.991 1176323.506 1202235.201 1632409.759 1577264.727 764502.5448 1407632.002 1022908.05 1112606.836 1104294.178 840788.4037 756796.693 869426.4512 1434807.001 C07054 Isoniazid M+H Unique InChIKey=QRXWMOHMRWLFEY-UHFFFAOYSA-N 138.0663 240.1 3 138.0757_52.2 1809666.173 3083863.422 2221939.015 1824706.937 4982358.85 4755455.424 1639010.598 1820384.652 1962619.635 2184704.5 2012038.67 1855761.764 2135572.701 2571957.996 1652441.115 2100523.297 2103699.39 1906154.884 1440675.115 1867026.03 2356476.01 2684761.759 3468373.838 5210845.803 4751878.144 4110760.385 2132211.928 3565783.982 2057301.632 1611523.227 2682969.19 2777764.744 6856662.059 2387292.719 2006129.322 1799022.744 2705930.736 2347628.687 1816342.923 1632570.787 1879766.159 2734401.23 3015193.325 2735879.844 3697865.527 4407018.4 1590124.383 3463746.637 1632535.03 2124070.389 5344164.852 6212040.206 3074714.541 3197134.499 2395411.833 2791919.969 1365693.848 1079571.674 2330651.385 1484549.362 3629747.215 2312954.214 3559981.822 1850659.025 2870830.144 1988535.663 5363854.147 2443342.379 2790415.648 1965044.506 4621508.239 1771481.467 2666759.04 2779968.667 1318584.758 1266521.001 1089738.306 2324945.278 2204764.947 4413250.332 968997.8518 3165132.3 3679860.338 1077744.648 1424732.631 1428700.167 1570304.33 1612731.036 1860972.603 3810584.174 2828366.27 3742598.697 3868454.882 3488298.642 4203435.088 4846845.568 2080187.479 1997429.345 3026072.274 3069972.559 3265575.473 2725828.007 3415769.631 3366733.922 2430468.047 1326882.302 1579958.222 4185529.571 2558914.225 3490824.798 1019555.3 1508600.095 5091129.066 1092083.786 2851021.621 2423775.196 2875250.496 3477145.714 2334960.642 5638112.475 2984999.8 2614381.453 2103370.313 1893558.606 4409009.093 1111970.743 1085988.618 2471457.049 2268696.732 1890054.923 1457973.148 1821360.483 1307969.53 2493882.309 5625697.435 2496550.926 1697049.129 2363348.291 1841989.172 4630665.629 3089728.497 3446702.98 3363166.843 3104076.761 1751304.79 1728219.208 2929315.118 2092864.426 3097460.912 2647185.382 3010873.037 1751937.497 2066387.075 3332884.382 2235745.199 1939431.041 5023839.608 6222454.531 1806635.105 2430731.234 1909939.213 2535062.504 1385310.791 2391535.263 0 3011470.947 2460838.129 2541152.641 2873020.924 2212241.536 2094324.725 3801023.084 1947916.056 2570263.451 3924808.932 4026844.383 4118602.383 3803171.611 3069060.019 1809394.814 2004235.823 3217728.899 2391935.057 2699229.46 2288282.302 2914351.502 2611779.197 1612029.441 1601695.987 1762780.161 2005183.35 C01796;C02022;C02045;C06463 D-Erythrose;D-Erythrulose;D-glycero-Tetrulose;L-Erythrulose;L-glycero-Tetrulose;D-Threose;D-threo-Tetrose M+NH4;M+NH4;M+NH4;M+NH4 Multiple InChIKey=FMAORJIQYMIRHF-HERZVMAMSA-N;NA;InChIKey=UQPHVQVXLPRNCX-VKHMYHEASA-N;NA 138.0757 52.2 4;4;4;4 138.0914_20.6 1558412.047 1878553.755 1992959.585 1766819.112 2128179.546 1665534.124 2154594.991 0 0 3449110.596 3007111.674 8146056.201 0 0 0 0 0 1727783.673 0 0 1938566.186 0 10719846.66 0 1665804.649 1803368.712 3551749.576 0 0 0 0 19354901.47 2032275.771 0 0 0 0 0 0 0 919751.786 0 4200123.212 2448021.426 779219.435 1611389.445 0 1557967.758 1746886.745 3926974.932 0 4218982.535 3863021.199 2908323.247 0 6780903.463 9344982.67 0 0 4809388.932 0 0 0 3209495.612 3177566.271 0 0 0 1721022.944 0 0 0 3120110.185 4022496.815 0 0 0 6103045.599 0 0 0 0 4787076.16 0 0 0 0 0 0 6524695.022 0 8133910.254 2828613.954 3291622.354 2745900.433 0 3929173.766 2115457.005 2663506.857 0 2647365.972 2020189.182 0 0 0 3040097.056 0 0 0 0 0 0 0 0 0 0 0 6521046.052 0 0 2806684.526 2637850.656 0 8272055.815 0 3415788.263 0 0 0 0 0 0 0 0 0 0 0 0 4729691.952 10041238.17 3748511.87 4208845.547 3081053.74 4587171.359 3838704.521 882825.7193 1036542.235 817691.2207 662329.2738 694296.1839 288543.9198 288686.285 824948.0061 265761.6533 410173.6796 266066.0026 288839.2273 774668.1065 2114379.848 281808.7419 287767.0103 280439.682 15589817.38 16261205.41 22616981.02 321221.6322 311087.5178 743908.6988 755681.2496 565255.8434 307206.0409 288139.1728 281358.3596 277240.9438 707627.2453 1803237.047 946667.0746 303788.4237 1197404.306 606656.3869 0 508119.0433 867039.8183 280119.1258 745344.1219 695424.5282 651730.2761 763893.7327 816379.3115 1065690.161 1053163.732 C00483;C01183;C02735;C03473;C16570;C18396;C19216;C19376 Tyramine;2-(p-Hydroxyphenyl)ethylamine;NN-Dimethylaniline N-oxide;Phenylethanolamine;2-Amino-1-phenylethanol;1-(p-Hydroxyphenyl)ethylamine;4-Hydroxy-26-dimethylaniline;35-Dimethyl-4-aminophenol;Methyridine;para-Cresidine;p-Cresidine;meta-Cresidine;m-Cresidine;4-Methoxy-2-methyl-benzenamine M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=DZGWFCGJZKJUFP-UHFFFAOYSA-N;InChIKey=LKQUDAOAMBKKQW-UHFFFAOYSA-N;InChIKey=ULSIYEODSMZIPX-UHFFFAOYSA-N;NA;InChIKey=GCWYXRHXGLFVFE-UHFFFAOYSA-N;NA;NA;NA 138.0914 20.6 3;3;3;3;3;3;3;3 138.5109_149.3 0 0 0 1269033.951 301376.4745 0 0 1142353.92 0 1607175.499 579000.9741 1011957.184 1217700.056 0 1115873.08 1267033.391 0 0 0 314559.8276 326433.8657 891433.9256 1055477.068 0 835700.3637 1850679.11 1022278.299 1742025.288 0 1140322.833 1186893.644 1152386.173 450966.0671 1623040.532 1331637.62 1019163.709 0 0 0 0 0 0 0 976258.6737 840241.9305 1021380.877 891003.47 1047839.32 878278.1854 0 0 0 952100.0527 476001.1818 0 0 0 937690.3731 784681.289 873040.245 0 0 0 1359181.095 1250840.128 1338464.523 972575.5977 994396.0371 1231819.864 1291122.146 1175263.07 1378981.83 880355.1338 765849.3914 0 947778.6004 1004026.345 1086207.53 1089447.227 1093056.736 1009820.126 1061528.346 1183970.789 592527.4729 1029554.359 0 1240861.105 900261.1917 1165166.91 1261809.929 968883.7207 1398800.794 770916.038 862245.9819 873832.6997 0 209018.3717 691396.3714 0 1819609.972 689159.2358 966814.4268 0 1453006.863 773949.5998 1188629.677 1110583.305 1244941.784 1036539.039 747536.0714 1282376.896 1156984.583 1166254.331 1048352.332 1097812.547 1333027.002 1468404.627 1224717.453 1021983.028 1066662.229 1450720.35 789398.0716 538563.2365 1013623.695 1351816.879 1128837.175 1066018.654 1394031.507 767534.4606 1387212.034 1420453.847 797678.2663 1625476.947 744372.7258 668757.3442 1177187.3 588364.7737 1107574.411 919219.1017 813961.8401 394538.3242 1143850.057 485048.0477 0 542890.8702 2257382.138 729239.6104 2004092.873 582419.9073 776405.9195 1409176.188 0 637260.4765 0 0 418764.0644 1034875.711 1144272.291 0 1304952.364 1144175.318 1201107.245 842702.5037 1384137.12 0 858476.7141 903414.4197 872923.3359 957444.7642 1072898.864 1028424.648 1481151.94 1044341.933 1092559.75 1144399.998 1487737.422 1108495.405 1018617.521 604409.9027 1161246.029 659573.3606 1282874.051 1024332.722 963769.1798 983210.6856 776281.7451 857228.9646 1142381.59 0 1367700.175 1236091.57 - - - - - 138.5109 149.3 4 138.5119_86.2 0 0 436576.5248 0 557461.6493 676395.1959 362087.0217 543630.1693 634636.402 507189.3904 525684.7686 1154207.198 768891.1469 698340.7096 325423.1857 381388.9968 718129.4052 340738.445 389461.3195 307322.1284 392695.1655 292386.2736 636002.9208 416482.8693 437310.1965 213018.7926 381694.5092 996637.9347 518933.939 545833.6705 187350.7788 211619.4022 513329.4715 1068809.3 297929.5557 660953.8368 1349652.817 497523.2101 404055.6137 385437.1742 412530.5443 1248727.376 419242.9777 249040.5278 228539.5684 410771.2238 0 0 0 0 0 0 0 0 761098.3455 240609.6236 563324.87 372862.3044 290955.8961 1008332.674 0 970398.717 766857.6182 424355.4733 251127.4072 0 484639.166 271980.5671 697704.5934 1073606.344 0 806646.4419 0 0 1121382.212 491176.084 179543.0665 0 163877.9492 0 128225.5201 0 210727.4273 811850.9247 0 655114.4198 438075.4334 0 0 0 309262.9199 761974.6318 0 118349.6853 0 0 0 0 0 0 102817.5825 0 897809.5142 506305.7249 733573.9737 284304.6638 285955.7242 249795.4407 392689.2323 757116.344 306344.3591 194756.3292 533815.6722 0 0 457427.0856 0 230944.1503 715242.1314 221476.6045 0 0 871628.6963 266282.2715 0 588630.9177 648091.8757 541542.0168 1049018.834 0 407052.7052 298220.4049 320494.2679 81871.46211 741321.7144 0 0 0 553007.318 508395.9983 0 271752.9197 0 0 0 0 0 0 141318.8632 246912.3343 684742.8804 413901.7393 334106.0881 431598.1386 371189.5175 1284626.267 0 440894.1358 388216.3184 440001.6877 397696.5002 461454.162 0 1010457.216 0 283319.2716 310135.8761 483426.8189 0 0 928933.7675 0 0 0 0 0 0 0 0 370457.2755 456204.6788 0 0 612295.5765 0 0 405863.412 0 0 0 0 - - - - - 138.5119 86.2 4 138.5813_118.1 4447235.126 2383589.985 2635864.343 1866056.223 2154744.311 2179249.079 0 6026.040036 721310.9638 348488.9139 1113450.015 3534587.805 8364081.099 184703.8464 322163.9282 1069156.76 1388775.226 0 129654.255 270090.3887 374056.3374 648881.1817 1936827.07 1135722.626 1726688.568 1907456.385 808151.7781 919288.7759 1353797.583 229366.4938 956124.0739 230763.0037 2379424.701 890729.3742 294746.6935 1629408.752 968403.8536 2010466.289 151816.809 1188777.882 1032658.526 1780142.453 283116.5584 419102.6387 1490152.105 1601340.684 2019242.789 1827057.107 2601893.851 2787487.321 2901446.102 2870188.028 1145617.001 923190.342 866428.0324 0 633955.7447 768295.7553 679607.9598 2484462.381 529876.4023 1022800.042 2264382 1002740.061 926750.5765 553711.5786 0 1162849.363 624851.0652 1423935.524 655630.4482 1314149.788 619453.9914 567931.3122 944731.4572 528947.3804 600549.655 493049.2325 674053.9727 948977.1269 570815.6535 529694.8388 758011.5758 1148625.388 607078.5187 9009471.591 767434.8528 467160.666 628578.8152 943039.8687 534500.3072 823963.3829 952992.728 1037995.182 1736959.973 1981465.281 1734280.786 1139592.162 1330438.753 1214894.429 686194.8016 413319.652 488519.7049 516571.692 5137633.642 235200.036 579158.9652 1351530.816 291748.8104 1156874.22 4006403.93 258019.2566 2967823.315 608108.0408 317909.6481 1389639.292 286251.3353 302907.3782 561497.2547 424308.2372 670843.9552 1246484.225 390153.3526 472724.4327 4925638.078 1271449.943 642493.1881 455270.1458 4853278.306 3924074.345 2355844.597 396049.5753 904309.3633 0 2910706.934 543757.6667 366597.2915 529970.3601 958523.3114 1824554.421 534733.241 450761.1154 888181.9886 1043562.882 1255742.283 1442118.763 1435583.31 1397726.873 536159.4291 375290.5447 347653.9059 0 0 988157.4888 299238.6004 1253955.388 603985.1937 2848279.014 255123.046 2356039.102 704769.1741 301950.384 1144443.359 1516102.809 3043350.009 1661008.501 1196155.64 102480.9187 0 1568402.592 1719358.418 2477168.387 249192.607 1137758.962 1048615.33 3040949.584 1840944.927 302662.9681 2198205.483 616328.6969 2991673.328 1077220.298 447693.9355 178491.8746 719399.1813 296305.1325 186987.4623 1265144.285 1317292.431 1677752.591 7548105.592 - - - - - 138.5813 118.1 4 138.8768_54.6 833545.427 563654.9228 5700038.695 0 943603.488 0 0 718758.9503 764409.9199 573903.6997 0 0 0 0 0 3801216.978 0 0 0 4610613.489 1597956.969 0 403915.5121 0 583221.4212 391413.625 0 0 0 0 0 0 607660.1259 0 0 0 0 741386.595 0 0 688129.9341 0 1410715.66 0 0 602451.9205 0 0 0 0 0 0 0 0 0 0 4927835.517 0 0 2396686.812 0 0 0 0 776141.1779 0 0 271656.1137 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 670699.4941 2314281.385 497560.8652 0 635219.1971 813077.5367 0 0 0 0 0 0 0 523819.4581 0 0 0 0 0 0 0 0 0 586388.0612 0 1060249.131 0 0 1630957.447 0 0 0 0 816155.11 0 1979903.312 5642272.928 987484.3736 914917.444 0 2126679.921 0 0 745515.5078 771706.3222 417337.8695 0 0 0 373805.4888 334806.0254 547525.2882 318036.9988 2622118.923 0 0 2404348.015 0 0 0 0 0 0 0 0 0 645885.5222 0 3532093.598 0 0 2774456.415 0 0 0 0 0 0 7237381.964 0 0 1038881.051 0 0 0 718010.0717 0 0 0 640729.5155 0 0 697951.6072 1514483.879 - - - - - 138.8768 54.6 4 138.9065_58.7 252369023.4 170738709.6 157382833.2 147613110.6 267429110.7 283806701.6 188531442.7 242976993.3 256166085.4 271962100.4 272572856.8 282280984.9 255520942.3 243375717.4 228826592.5 343835234.4 261044537.1 218140999.9 257881268.9 240684075.4 240613123.5 300444552.3 193258096.3 232634338.9 284689251.6 260038552 230523925.3 219819057.8 261438893.6 261507135.8 271567183.1 237699652.8 267131799.2 273304773.5 269336391.2 253079181 254721481.3 306351109.8 221138280 249880106.4 261302971.6 311116709.3 292773078.6 279270377.7 250589941.8 248877852.7 131120775.8 137326862.6 138585544.1 159538494.3 156404365.8 160028628.9 198570242.2 190989155 261550284.1 229592408.6 232918625.4 244364358.5 255157493.7 265346028 246755431.2 258873997.2 328412846.9 338110722.4 298396808.9 238263814 244033973.6 251432911.6 260617106.8 258965781.4 255412641.7 271000083.9 170311129.9 173053545.6 252688617.8 296464192.2 267744044.4 218724841.2 251626854.2 249121786.3 260746076.3 268872439.1 265801842.5 278716312.9 257924507.7 293422772.5 269683847.8 289354066.3 253131311.9 293039094.7 247057650.7 252843508.5 244301087.3 234847209.5 138385139.7 145983412.2 123237769.2 144542494.9 162131045.8 156081730.2 173469313.6 174076709.9 282580204 250914094 271508532.5 256682931.7 263357580.6 295136808.4 305082369.2 234559463 271141739.4 223166127.9 309834453.6 260870302.3 230802948.2 253982601.5 247765465.3 266139339.1 256467018 259448323.9 169951809.6 172517629.6 259868973.1 263158889.2 267834475 264334447.1 252537223 261942414.1 318864095.5 269810279.8 285147862.4 248069778 292439376.3 245708677.2 322015518.7 248175153.5 250340805.1 250619463.7 288049113.1 265272541.9 221370278.9 221304168.9 137309001.9 133875418.5 137135033.7 153663528.5 169584965.2 170906621.1 183086433.9 182190773 278973781.8 220001747.4 218649197.8 217893288.5 258412834.6 258523268.4 258602560.1 256970514.5 229875775.6 244023201.9 292161705.2 309094376.5 280903578.6 274988005.6 268830175.2 256871415.4 251325589.3 184349629.8 180085879.8 283202032.7 271441459 262270640.9 206545902.6 266869641.6 286485879.2 344603172.1 274754970 225991049.8 261480235.9 270887861.5 284193720.7 259034008.2 263888381.3 258730067.5 278577145.9 232056355.4 231277806.7 172171131.8 164649763 152907454.5 245453089.1 - - - - - 138.9065 58.7 4 138.9568_283.6 1252922.341 436203.8962 493923.4744 358442.6653 1433632.231 1180792.08 1084277.524 1639047.117 2143607.854 1094544.463 1009904.996 0 0 1521620.722 1700746.195 1249551.343 0 1309787.68 0 1448524.341 819476.7725 2347636.721 1337673.438 2176937.11 1544050.677 620505.0302 0 594778.0364 1627981.565 1600020.717 1226539.254 2130561.091 685160.4808 896905.4995 0 0 0 740196.1692 1714516.104 673580.1003 916859.0035 599307.901 556861.1552 937680.6845 308893.2928 526113.5772 230720.4501 1707683.826 763719.5706 993112.9742 853053.665 401515.5988 873035.9292 785013.4174 1082226.571 1079694.599 1437871.576 1069415.996 613532.1959 843192.4063 913267.6468 2144679.281 1075074.233 2804619.073 542198.5978 1068077.817 1371894.603 1383868.444 1090653.083 3203543.913 635508.3326 1128758.822 625093.9026 611725.8769 0 0 0 720085.2928 501810.3995 914089.682 1288102.279 0 0 1155386.955 1544784.895 1145382.985 1057684.97 512385.0314 632233.7747 1618353.32 685214.2938 833695.835 1100986.016 599020.6148 490999.279 386147.3744 1463826.899 881695.2918 965636.5043 481583.0604 831724.3446 755289.1368 644524.8095 1698433.003 1043952.915 1523191.57 2932589.896 2661195.264 0 0 0 0 1640920.358 652454.1472 442443.1817 576123.5253 0 434045.99 0 0 619507.8641 489790.0784 0 782087.8803 655761.748 1185256.131 0 1185742.599 0 436063.2504 0 0 928382.8177 1626155.325 1805137.287 0 1070321.801 1020055.71 0 0 0 0 575259.3964 570633.6295 311770.8818 969235.1915 480829.418 0 1171616.36 479968.758 2047263.185 0 0 1724620.534 2014281.392 0 559222.4041 1048451.246 0 0 0 0 0 2326974.87 0 968286.9109 596501.844 0 582596.7435 0 0 0 0 0 0 1155894.688 677521.1857 0 1142108.016 730709.9759 0 0 1448891.345 0 0 651337.618 414753.6218 472084.6033 705807.0816 2080632.487 0 - - - - - 138.9568 283.6 4 138.9589_237.3 2183474.88 1422622.636 4696869.48 1907592.754 10178133.7 3234836.761 0 0 3486509.598 2422176.004 3478952.093 304689.8352 6318136.931 2999022.454 3414368.18 883252.5756 1259191.2 2180014.086 4461109.107 3216416.721 2617009.691 4960610.284 1291252.332 7225471.734 8134112.094 0 1661775.173 0 0 0 2116663.95 2101015.38 1422546.525 7238282.303 2711648.175 0 4892893.508 4148295.699 2511316.952 345585.8149 1643723.481 3197923.063 0 934194.2156 0 0 0 7459219.774 0 527519.8345 793914.8159 5004282.656 3649419.335 1447190.864 703019.807 2392793.362 1357429.17 1275802.048 1428562.607 521067.3507 0 5012350.237 3747530.605 6001994.316 775107.3234 4097276.493 3045275.793 7374865.584 2047897.903 4950301.894 971109.3262 3811264.989 547574.4674 514193.1591 338475.4163 481169.5317 788682.2017 0 0 859911.0863 299194.745 0 0 847795.1903 3686309.868 3210923.14 3562553.868 556979.3005 0 2917419.308 648189.1081 6943165.721 2427214.711 2039407.231 0 0 258209.26 0 1516071.383 736966.7595 0 357316.5449 5462849.217 4205585.313 1555218.495 828255.4499 8133581.208 3987262.58 3432944.753 0 0 0 1359501.167 0 0 0 1013185.568 924176.0978 3199842.78 841963.5538 548589.8785 410411.1279 2602042.665 1841929.282 4346944.109 6600653.849 0 1895436.452 3013535.431 0 0 937793.2269 1040809.136 1097275.995 5398323.811 0 3309552.032 4126856 625935.9477 2671746.072 1400560.303 3385370.926 0 0 0 462055.8528 663025.1774 0 1435764.066 1395601 8747729.191 953145.0791 0 3418437.615 5830131.261 0 0 1798655.002 0 640225.2589 2594934.821 3513463.74 0 830232.826 2881205.258 1713741.846 730438.2597 0 569081.2285 4476651.85 0 0 0 2239727.854 0 5889549.51 3827623.375 0 5769612.235 469927.76 0 0 4003202.883 353851.2635 1776791.128 652239.6595 659975.4078 405765.4256 454183.5619 4426389.622 0 C04706;C04729 cis-2-Chloro-4-carboxymethylenebut-2-en-14-olide;cis-2-Chlorodienelactone;cis-4-Carboxymethylene-2-chlorobut-2-en-4-olide;trans-2-Chloro-4-carboxymethylenebut-2-en-14-olide;trans-2-Chlorodienelactone M+H-2H2O;M+H-2H2O Multiple NA;NA 138.9589 237.3 4;4 138.9801_126 4585405.064 1896147.415 1346858.201 555413.3214 1499725.698 1979431.129 3705202.078 3588698.359 2278439.299 2858859.377 2132883.111 2395074.275 2359991.285 3179209.446 2209978.978 1921119.701 2524296.925 3530884.977 3236037.254 3072675.57 2621533.48 2176289.739 3130050.36 3712203.309 1952001.312 1778351.932 2352057.532 3248457.997 1416876.689 2037683.56 1999428.669 3454378.625 2333935.326 2974273.934 1730437.504 2493115.982 1591670.112 3783019.174 2582203.376 4699498.358 2802324.039 3651433.206 1647210.958 1823576.269 1370517.455 2462975.495 964072.2722 720153.6655 0 573746.8592 524549.1968 1120962.691 3497152.93 3608242.35 4078543.414 3938075.418 1909196.367 4727751.151 3998167.14 2730529.495 4490848.621 3326133.497 4258976.168 2416882.785 2488556.937 3576068.44 4055712.117 2453805.526 2411246.778 2205154.419 3442003.138 3441574.769 3047315.247 2962762.78 2546023.597 1565661.54 1938641.847 1296836.224 1670014.703 2101236.6 769370.3558 1558886.283 1452628.135 2294208.399 2183463.006 1935401.976 2128674.045 812437.3744 1916874.971 2341445.587 1940580.443 1902565.062 3012167.175 1187201.545 974036.8292 646099.8691 1024043.667 1442091.834 283479.2534 674498.3816 2733616.441 3381517.082 3208732.24 3894710.444 2118138.399 2114748.692 3401075.45 3140256.384 2604581.978 1916920.076 1424059.503 1940069.938 1022823.657 3029029.66 1604298.032 2163737.573 2952584.991 3221701.577 3097318.108 2312357.673 2959414.977 3375864.595 2114186.467 2617497.77 1706338.287 1065047.006 2853724.229 2124418.059 2824671.011 863576.8225 1091602.441 2308485.067 4539491.582 2145726.065 1234640.951 1975051.301 2334470.841 2600589.888 3735678.286 2920492.093 2050841.528 2264470.93 1813562.51 1430910.312 439168.8043 710891.5678 610397.7406 436615.9359 3318072.782 3497932.577 4494664.381 3286997.786 3846463.792 4439021.01 4216772.826 1973217.344 2332360.326 1456435.685 2302687.944 2168586.253 1930695.009 1602032.554 1705842.518 1961040.314 2117011.673 1603984.986 2446016.649 4115939.03 4173177.642 1483369.814 1364977.519 1904054.287 2924443.628 2148232.096 2083868.796 1324769.273 2271146.687 2469815.149 2373913.78 2097317.044 1991312.267 3349939.976 2870662.117 2124461.66 1619374.824 1853208.759 2115881.418 1392851.827 643127.9346 1068864.749 2273451.208 C11142 Dimethyl sulfone;Sulfonylbismethane M+2Na-H Multiple InChIKey=HHVIBTZHLRERCL-UHFFFAOYSA-N 138.9801 126 4 138.9801_289.1 3664393.176 800361.4611 1946576.801 877570.7472 3395105.846 3955233.245 2988094.293 4712637.062 2447219.022 2903603.687 3110510.255 4484761.285 3616516.755 3248600.887 2317736.409 2723624.217 1126866.049 2853197.82 4425329.229 3558109.009 2024803.859 4886083.286 4352683.571 5143878.182 4105475.029 3823365.025 4410830.336 2750234.216 2125499.815 2888032.81 3832313.028 3423987.307 3695304.46 3627520.462 2707594.308 3147102.919 3493148.675 5379434.379 3661502.224 4114642.878 3215516.214 3407042.601 1956284.047 4289270.054 3182949.688 3005374.351 740028.7748 938619.6333 639342.6265 287399.5454 433003.7286 711374.1909 3664632.472 2680432.019 3963107.181 3273947.038 3536012.98 3455293.766 3484950.636 3651735.119 3444340.946 4182699.605 5396817.603 6887671.393 3049108.859 3670472.049 4598982.468 3681168.808 2933689.94 5442321.173 3313678.616 3130712.163 3468398.026 3168270.712 3269520.942 3265477.774 3864303.643 2626283.995 2044684.265 1876880.189 2546884.606 3994164.248 2707012.508 3073027.778 4250686.86 5221223.106 3115432.882 3321252.497 3564192.935 4295883.721 3644946.357 3502746.02 2317278.916 3334096.047 930452.5003 323982.009 1822504.334 504713.0846 495643.9018 474243.1869 3205323.211 2364744.428 4858809.601 3670089.522 4333844.312 4265649.241 5844925.746 5225325.49 4389328.614 2572409.081 3909135.088 3537611.445 2947862.798 1945109.342 2258946.005 2049154.945 2601030.821 2881222.454 4610944.852 3818834.855 3704928.052 2505307.934 3609617.593 4100895.127 2874479.182 4587847.461 3999325.152 4087188.245 2730269.148 2558045.069 2055338.543 1923591.043 3915983.232 3415280.231 5031862.42 3452830.97 4095048.392 4294794.636 3700450.663 4970372.838 3668265.728 2947424.24 1305611.898 472035.2131 208641.2009 360691.6771 0 0 3512341.037 3648107.188 6518383.377 4222023.939 4137888.284 5404285.936 5434219.498 3466285.028 3588492.017 3527162.595 2929230.582 3824353.986 3250321.757 2960364.426 2012524.847 3446777.821 2109458.552 2709687.898 4030927.151 3665006.493 3540750.189 3981337.658 1706680.403 2348789.704 2675022.32 2563526.01 3748885.382 4374920.791 4592531.387 3956803.177 5010019.99 3716191.258 4391058.109 3372392.271 4112915.945 2789524.584 3085182.379 2809966.995 3409552.458 678727.2511 0 1650416.529 3708892.022 C11142 Dimethyl sulfone;Sulfonylbismethane M+2Na-H Multiple InChIKey=HHVIBTZHLRERCL-UHFFFAOYSA-N 138.9801 289.1 4 138.9802_19.4 164069.8598 94545.89409 121415.9799 70387.55233 104344.7432 108184.6357 81462.43933 107479.2158 76607.88643 116863.3759 80852.74563 118747.2379 104307.3502 148381.792 84699.55579 75084.68048 85972.04133 103607.7262 71797.27036 92470.95367 88418.29476 80259.50487 113968.7798 88278.25778 146290.0247 103605.4826 93034.46695 91229.87829 74194.35193 638154.4838 66675.73108 85122.4712 112882.1378 89228.22825 73646.35676 79120.88645 83368.1762 90832.39016 85492.28848 75576.02518 144723.2559 78869.23121 83016.12062 83769.96453 73496.59759 90383.48657 77613.38558 89765.5664 74347.10254 118500.0824 61283.71477 80726.32352 168598.9535 99174.636 57820.86763 117532.4757 83900.11 87261.17522 124369.9589 105143.5802 117749.1581 73100.82199 84034.46214 575877.2752 82986.7869 99982.1059 83207.54057 129096.259 116122.0044 144261.3129 65931.75583 130687.6759 133689.1116 115742.9233 52181.69683 55009.87715 55561.30898 58147.92687 55716.92223 55438.71831 158746.4635 31011.50961 91328.83315 91564.51484 77561.58432 235451.5811 87421.31211 111018.8851 68116.6744 121849.3862 82958.28796 109303.0681 163694.422 62687.85291 85094.80357 99168.3029 124519.2391 119101.5299 210928.1623 49556.86863 174043.237 381674.8578 156580.7496 0 137075.8839 133116.2954 258227.4871 100189.4322 212707.9927 192693.2957 0 0 27564.41257 32415.44271 0 59436.50492 0 128341.5873 173944.5272 121374.9097 134993.8181 171635.5304 101750.9816 133315.7504 147982.8151 106495.1608 128816.3106 0 152575.3679 88118.33516 344763.4742 135300.6328 158842.9355 101056.4508 113536.1253 64151.6818 124709.6749 152168.3169 300255.5016 177799.3 209968.0308 87776.41233 47812.65515 0 71612.92641 63199.69011 0 0 131145.428 161049.1168 123782.3402 170964.8331 123532.1049 132290.3401 174455.5583 157442.415 209052.5872 205628.1344 134161.963 127225.6464 158750.1515 148012.8864 129077.2733 35809.20915 116792.8914 224056.4212 233253.4252 235302.7265 267369.4081 165480.224 163055.5697 0 0 123972.5875 122260.3611 235361.0005 0 143814.8751 152583.394 173421.481 225528.6959 201595.2327 130796.9268 90080.55947 58766.86902 0 214535.4824 26259.13345 91963.60862 165203.7083 70838.72232 C11142 Dimethyl sulfone;Sulfonylbismethane M+2Na-H Unique InChIKey=HHVIBTZHLRERCL-UHFFFAOYSA-N 138.9802 19.4 4 138.9825_155.8 0 1294747.432 1915365.422 2698759.898 965020.9158 906839.3082 950555.0856 1242822.334 0 1077130.008 935642.266 1208336.32 1331506.669 1538847.809 1663373.564 1900738.098 0 1351565.016 1101429.496 1461472.064 1025384.199 1259694.007 1120847.688 1244045.792 1108877.456 949556.4658 1318687.224 1392188.911 984620.8583 0 1327465.409 1189494.044 1076471.723 1415151.459 1722199.02 1040983.843 1201818.599 1964650.662 1540183.854 1075081.064 1460274.571 0 1315500.325 1269649.876 1185731.677 1267799.133 3753878.571 3166186.049 3582863.332 3471296.895 3543132.641 1898458.123 1627042.615 1849236.218 913664.6098 848537.7702 640081.43 1272813.863 1244181.165 1179300.523 1932723.909 1794102.085 1234562.523 846783.6067 1141955.957 967896.3043 1554228.578 1114308.053 1112681.756 2078809.271 1346976.356 1644387.031 1922486.738 1552400.295 1500546.496 1684880.596 1042790.458 1276508.139 1414178.111 530651.4522 768034.3681 692985.4737 606687.524 1084679.291 1251289.709 2211207.65 1158064.179 1614852.762 1673832.877 1223621.866 1637832.866 1415497.959 1460778.089 1312159.224 2194333.959 2750102.958 2631351.684 2722728.413 2816898.966 2962332.747 1156896.109 1259117.139 1041693.689 1363958.068 1682783.18 1392301.077 1549667.595 1856987.823 1775714.733 1106761.566 748912.253 0 607736.4565 931818.4543 1139859.631 1470720.226 1176585.796 984244.5426 1566251.344 1014975.138 1215255.471 1153687.858 1618513.04 1353848.357 3263229.984 1088119.881 1464343.958 1488764.474 2115216.537 2288617.82 795509.7595 1530605.411 2733769.97 2106820.403 2210918.537 1579722.017 1659917.039 1396721.507 1894953.422 1486147.604 902720.5369 678681.1515 2271990.376 2384100.918 1957641.933 2166357.582 2369287.799 2980106.959 1278046.346 1482164.178 1449913.275 1658693.09 1539413.567 1297884.687 1658399.773 1595918.903 1443114.78 789861.122 973088.498 1359177.146 1317816.284 1548024.568 645963.3093 807788.5195 685541.1558 1048668.197 1423124.201 1152599.996 1336931.296 975933.1931 1291977.302 1063112.058 710940.9592 978206.7971 1279007.198 2941104.986 1238018.96 1196183.849 2871329.853 1707030.19 1376006.199 1752240.039 1134682.163 852017.9885 1181670.644 866469.4221 1308392.683 3405468.978 3534360.606 2884105.873 1711522.003 - - - - - 138.9825 155.8 4 138.9953_285 22818493.8 13083226.29 8903492.332 0 0 0 7881323.655 8861291.08 10040729.92 1604502.696 6368004.128 11275682.24 1708370.096 5880395.273 7990023.717 6653654.663 15203850.54 3031745.963 1536485.049 11761335.31 4833633.999 0 2556199.749 11657152.71 9601411.96 7021309.364 12750260.96 505817.2932 10643052.3 6172572.135 9201533.981 6335522.819 10304715.79 0 697492.7747 0 6314559.503 13203598.88 9411917.876 2790409.421 0 11653746.24 7832304.994 7834867.058 5858602.225 1483451.079 0 4594083.003 0 1386023.189 1368179.99 8108835.443 2642609.876 2456591.364 2110411.421 2667622.424 7792991.045 6885184.482 3214322.64 2888552.444 2838369.04 2860846.634 13389123.35 15380579.5 2990513.534 6954922.569 2630534.361 8663233.265 3423392.184 25819815.86 2127958.389 8359341.405 2600958.419 2721489.019 2803797.247 2185468.769 10330056.93 2102624.81 2209373.845 4563273.463 11671411.72 17736530.32 6624944.661 2476979.37 11054822.24 5740479.247 4828681.03 2613951.844 2283212.974 3559045.544 2015241.577 4304125.827 2477487.584 5894881.827 1702954.676 1627358.88 14604075.23 1489983.174 3041843.605 1890341.67 2024667.291 2471663.488 18945736.98 1692668.509 2554942.748 13314897.08 5536748.192 19310364.8 8976881.739 2188301.529 2207635.518 12707974.15 8328157.549 1871115.981 2171185.429 2124604.499 3657937.857 2012361.229 8232915.028 3237209.199 2221069.599 2194143.581 3081048.203 5759619.815 5165494.732 13519420.26 2277104.992 13065850.49 6082651.393 1964963.439 2116942.862 3048980.918 11753574.95 3175163.247 15967508.15 2448925.552 7410007.566 8894536.137 3231226.122 4192585.452 4938621.253 3109119.416 3136915.45 1200775.908 1466759.606 2957960.979 1717811.699 1649511.472 4822436.228 2736811.858 18472210.56 3943888.808 3035267.957 10939975.35 17548859.57 3145973.942 11050113.42 8957895.437 9411674.383 4323784.607 3879467.498 2987321.749 2452416.964 9106662.118 3058878.7 5832926.689 2725700.802 2618655.615 2495842.961 2254879.843 7397115.943 1687887.536 2309086.449 2680532.357 3783406.718 5441656.481 9593845.348 3027628.226 16089615.72 2783613.69 4249210.663 2399315.785 11521229.64 2313924.794 9817467.669 4734243.35 3668936.402 2066970.16 2278351.12 11097786.22 2211503.351 C02357;C02370;C02734 2-Chlorobenzoate;2-Chlorobenzoic acid;o-Chlorobenzoic acid;4-Chlorobenzoate;4-Chlorobenzoic acid;Phenolic phosphate;Phenylphosphate M+H-H2O;M+H-H2O;M+H-2H2O Multiple NA;NA;NA 138.9953 285 4;4;4 138.9954_11.8 4093546.481 3289247.475 1782600.16 2238893.267 1718946.292 1403389.354 1650136.44 1298667.014 1165139.013 1621472.36 1643528.688 1450486.398 1371520.877 1264330.364 1412788.121 1251324.066 1237544.659 1345616.702 1234768.36 1110623.477 1306561.852 1478260.751 1515346.501 1208333.441 1225189.821 1109688.854 1136293.484 1200189.158 1046579.888 1256167.453 1244980.102 1245959.436 1294628.219 1302667.247 1323283.358 1185780.832 1177802.721 1157277.521 1261463.528 1367106.332 1062390.243 1166741.118 1043226.645 1034705.682 1246223.969 1280889.982 1118728.825 1047299.531 1021754.153 1341581.303 1025331.454 1016153.893 1195071.763 1229696.229 844387.4649 1329746.441 1270044.057 1524488.44 1418585.609 2087045.79 1652308.119 1373647.159 2057084.123 2215762.898 2979530.95 1886979.981 1705380.505 1239825.351 1252083.702 1535092.238 1391390.982 1204658.819 918329.3922 637925.8665 1006636.068 1489741.346 981552.9953 1400216.494 1006992.536 1084119.101 1058046.904 1281149.782 1878552.181 1378913.89 1347035.106 1654658.299 2037748.349 1563174.35 1495126.654 1865859.293 1722169.821 1034655.578 1377299.476 1396190.034 1396385.944 992744.1542 1229878.145 1104598.379 1017509.049 1205270.905 1091299.894 1173216.523 717275.1599 1113133.694 1216694.064 1143291.256 1387179.392 1316827.335 1677096.538 1215452.646 1942911.618 1577524.394 1172353.715 1264367.99 1537056.877 1565930.031 1839678.572 1837900.162 1333504.272 1859804.103 1372087.036 1112416.447 1319355.424 1668384.739 1659779.282 1609792.969 1299911.316 1664887.122 1260329.233 1930053.965 1581167.194 953521.7111 1766999.799 1739886.955 2268665.474 2225399.864 1787121.936 1253648.503 2294251.057 978281.4417 1617420.979 1141330.328 775441.5588 1057232.167 594928.3475 525220.1019 1042806.023 772819.8461 907378.0622 877144.6079 1142996.327 1614921.53 1243746.14 555918.3055 1108781.721 1702052.376 861703.4615 1515836.364 2264624.828 1770969.877 1657877.648 1857757.291 1693860.716 1735346.537 1863557.605 1398982.986 1508515.657 1264113.026 960297.9241 1373563.912 1275049.725 1499098.145 1479833.379 1908258.646 2079430.057 1869242.636 1840493.965 1693846.23 2377901.749 1536211.7 1624884.669 1862385.471 1335962.068 1216984.725 1079976.918 1696847.183 1687660.235 1319509.338 1276780.162 842352.3849 1387201.59 C02357;C02370;C02734 2-Chlorobenzoate;2-Chlorobenzoic acid;o-Chlorobenzoic acid;4-Chlorobenzoate;4-Chlorobenzoic acid;Phenolic phosphate;Phenylphosphate M+H-H2O;M+H-H2O;M+H-2H2O Multiple NA;NA;NA 138.9954 11.8 4;4;4 139.0026_97.5 0 0 2487655.42 1579014.83 1454923.223 1416293.462 0 0 337257.4247 375648.584 638345.4639 436351.5518 440179.1894 510627.9435 0 492606.811 0 0 408467.1639 299923.854 390079.2151 432395.4552 0 0 1520373.8 1488283.236 0 0 0 0 0 0 462383.0534 0 253224.9895 0 312220.1369 485475.873 0 1331298.684 0 412365.9912 459907.4098 225712.5465 1253466.592 1362681.136 1489681.631 1412947.668 0 0 1432504.216 1368970.485 0 0 0 0 0 0 0 0 0 0 1472294.77 0 0 0 0 0 0 0 0 0 0 0 0 1382325.377 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 482059.5274 539158.5952 852764.9815 1053508.749 0 0 914892.5182 803819.0656 0 0 614360.2568 0 0 0 0 0 0 0 0 0 444155.196 0 0 0 0 429192.18 0 492452.6025 1562910.927 0 0 0 0 499097.9374 0 0 1151837.769 0 681003.227 0 0 0 0 0 0 0 553771.0455 0 809371.4133 848101.2237 0 375511.9145 0 0 1126025.901 1063423.957 0 0 635756.7007 0 0 0 2584693.056 0 0 0 0 0 898634.0032 1261218.399 1181007.731 1341565.228 0 514542.6899 138569.7481 0 0 658893.4593 749784.7303 1631197.247 0 538217.8173 858626.6288 884495.6157 803083.7824 1202262.518 0 696271.7496 515368.3887 455988.4711 412876.6765 808633.3737 2322738.593 569318.2312 666752.8791 942722.3927 1080780.005 0 0 C11598;C19360;C20450 Hydroxylamine hydrochloride;Chloroacetonitrile;25-Furandicarboxylate;Furan-25-dicarboxylate 2M+H;M+ACN+Na;M+H-H2O Multiple NA;NA;NA 139.0026 97.5 4;4;4 139.0179_189.1 303857386.2 603717461.6 475680818.9 450961526.5 107388990.8 228282591.7 198420365.6 218303270.9 203720705.4 206487826.4 211254619.2 205855613.7 221095025 175906355.2 261755280 193713773.3 342724327.8 265776934.4 219129217 208775963.4 174419380.2 205809892.1 213469759.3 175549137.8 224235015.5 224313811 207012557 278634029.4 299811487.1 339405986.3 318808376.3 183190956.9 214717702.6 214514355.7 147621498.8 207330811 210564436.3 202790981.2 175262903.9 182363662.5 186403981.4 242630683.7 120344042.6 307627984 303382059.8 183050949 239892540.8 307133638.3 444518288.6 241166138.9 179392680.4 246293588.3 233582522.6 232818241.5 275066728.2 319950883.8 347566004.7 296270637.7 261996126.6 254531124.5 244710295.2 239842523.8 160524992.9 247956101.3 363103162 294972055.2 270731315.5 252730019 240967814.2 236981952.3 237116862.3 231458106.9 223237063.7 215532824.7 210967869.6 230453359.5 265519322.4 304823855.8 0 347882312.8 0 400973975.1 374577833.3 283527169.5 231604801 253188732.5 222086442.1 221774871 217983163.1 219194578.7 215859645.6 213787129.7 211767416.3 257661237.3 432256038 385138591 337994600.4 309198549.2 340493019.5 327960259.8 195531054.2 199149265.2 217794763.7 216165872.3 227377271.7 214617150.4 207652511.4 230733672.5 210783425.9 274735656.2 292476621.5 323855815.4 310608598 334586320.6 351134195.4 381835742.5 254929828.8 211669667.5 201745823.5 195684600.3 187756840.1 187326214.8 213246693.4 220076873.7 325803410.6 206084397.2 197287087.3 269341084.1 283408833.8 472409895.9 336741110.1 285882036.9 299004285.6 258039802.5 259938706.4 215766129.6 214695304 214878752.4 212206219.6 210342578.6 190345400.3 222482966.3 441065636.5 461257775.1 490988612.3 503982193.3 404369866 387905243.8 202837521.9 0 221741487 225318357.7 214578446.3 212360386 217040741.6 234458527 283178279.8 343672089.6 353118065.1 244383064.3 217090175.8 210400989.8 190932123.7 198036129.9 181986075.4 207913461.9 220843010.6 213580233.7 213717022.3 252421574.1 341145882.2 344781500.9 216141359 228007859.5 209316466 299618027.1 206552665.7 213792391.8 184471159.8 229790210.4 202850961 223748412.6 245855946.6 284833815.7 311761798.7 318321284 0 397353742.7 378768657.1 371983896.2 218492712.3 C03840;C07643;C07645;C10368;C16553;C16556 Juglone;5-Hydroxy-14-naphthoquinone;4-Hydroxycyclophosphamide;Aldophosphamide;Lawsone;4-Hydroxyifosfamide;Aldoifosfamide M+H-2H2O;M+2H;M+2H;M+H-2H2O;M+2H;M+2H Multiple InChIKey=KQPYUDDGWXQXHS-UHFFFAOYSA-N;InChIKey=RANONBLIHMVXAJ-UHFFFAOYSA-N;InChIKey=QMGUSPDJTPDFSF-UHFFFAOYNA-N;NA;InChIKey=JHUJMHKRHQPBRG-UHFFFAOYSA-N;InChIKey=IPTJZZUYNOWWHM-UHFFFAOYSA-N 139.0179 189.1 4;4;4;4;4;4 139.0179_268.1 102115736.4 24065886.67 0 22025384.04 14430549.23 17779639.66 28378020.7 25915138.32 12531352.82 20837064.21 32424942.85 28405488.28 29395563.85 41897815.37 33758822.28 18712762 31745072.72 34456418.36 33522969.17 30227383.73 46167988.65 26598686.48 24821612.4 38008440.85 37073902.09 47815186.45 30508759.54 47682701.83 55244460.65 61240532.17 43943229.74 47768481.48 25934237.72 41726225.08 13343789.42 37392584.16 39813063.19 27816050.23 42379501.75 46620255.45 46052101.81 20906301.33 62748842.04 50834135.33 62483621.39 51223660.11 22776078.45 27185391.07 35627441.69 40232177.98 20047905.32 36159890.66 22436944.72 15784281.63 23731663.29 40114596.42 52269472.87 24778579.72 36764773.67 24995658.19 35382888.39 44057416.69 24803903.49 39625950.51 46696138.87 45063643.68 36572221.37 36908766.39 20168117.38 45936623.63 47705391.98 32833334.09 35940975.28 28142630 22434350.28 31587434.18 31235044.4 54078662.91 47203210.3 47252772.8 60807980.74 62501724.61 32288722.21 51437937.89 41342629.7 33584176.6 21858787.71 33301955.29 31939756.52 17038622.91 32188950.53 37376814.68 42298290.94 48543090.72 34648948.31 58318021.83 50661974.26 38082759.71 49309733.44 25372435.91 24402073 42762545.07 28498573.88 42738133.44 16439314.32 41276718.63 40123532.2 41453354.86 40279162.66 49709933.84 31329222.65 48307233.09 25479542.42 62407887.14 70530265.2 47360542.78 53800263.75 41689311.96 27153377.85 39862119.37 42745915.26 40232698.55 39500375.01 41759937.89 15019089.32 25717041.75 39505936.02 48344113.51 36055670 46692549.58 61082655.57 49245560.56 25111460.37 45408495.02 16834818.29 40502412.47 41127809.57 40851280.78 27569813.22 22675070.43 38094722.21 45952213.89 38751306.68 63090257.08 67775779.26 35254905 38009538.21 19373546.69 47065422.49 35881920.56 30862917.3 49916723.94 39449945.97 37657537.76 35365021.75 16118528.03 37267654.6 20348267.33 66245188.98 37839766.17 11230471.13 23463807.24 21800711.98 40233124.47 38353351.84 23008184.74 31183413.37 46287610.39 38148558.2 42267717.39 54858624.07 52595770 70339699.27 28936823.65 15990666.68 12367898.22 25705202.12 32672168.52 20957534.75 25631436.9 43895385.71 20675038.1 50718348.43 58610308.28 64034298.19 65008155.79 33395628.07 34687415.98 48450657.81 37447235.54 23829080.42 C03840;C07643;C07645;C10368;C16553;C16556 Juglone;5-Hydroxy-14-naphthoquinone;4-Hydroxycyclophosphamide;Aldophosphamide;Lawsone;4-Hydroxyifosfamide;Aldoifosfamide M+H-2H2O;M+2H;M+2H;M+H-2H2O;M+2H;M+2H Multiple InChIKey=KQPYUDDGWXQXHS-UHFFFAOYSA-N;InChIKey=RANONBLIHMVXAJ-UHFFFAOYSA-N;InChIKey=QMGUSPDJTPDFSF-UHFFFAOYNA-N;NA;InChIKey=JHUJMHKRHQPBRG-UHFFFAOYSA-N;InChIKey=IPTJZZUYNOWWHM-UHFFFAOYSA-N 139.0179 268.1 4;4;4;4;4;4 139.0283_114.3 0 1387909.581 923045.9396 863438.0923 5486361.842 7794659.564 1717836.295 4326095.206 4953916.682 7333386.676 7012126.908 6330550.489 6901936.899 6387792.4 3537619.251 7831921.454 4703922.155 2190730.007 4214214.249 3061770.114 5350768.727 9297774.013 2961243.438 2757402.828 7270610.169 7857002.905 3934262.181 5277117.204 6472715.794 4364350.393 4397764.256 3931337.145 7302807.198 4185161.93 5346362.115 5747086.138 4987686.453 4855385.098 2642505.927 3733397.083 4020696.509 8919716.831 8013919.064 5783062.948 7644460.325 7842815.269 1066312.189 883825.7845 1081954.616 1354469.566 1194236.96 1127674.508 2710214.431 3197710.401 6941340.86 3530534.571 3591064.058 4058606.151 4896248.091 5220609.129 2065469.463 2981297.136 5720242.473 4122684.593 6371091.333 3218240.498 3571115.358 4366322.046 4455625.25 4187281.789 3325272.946 5043956.069 2212044.675 2183926.389 4566882.793 8911769.413 5193249.817 3015799.917 4955424.264 7208166.372 3621700.006 3894710.174 7855127.173 9590011.754 4639068.178 8515227.132 6371722.949 5086017.529 4138820.302 9465605.734 4078894.991 5944532.295 9008923.807 9348452.939 1164251.784 957946.9583 1068367.869 716493.9719 852850.0233 886855.6285 1650953.616 1742530.438 7003278.337 2736350.249 6405454.187 4206758.114 4431643.987 4651643.494 5543522.96 5342957.596 6717503.891 4013915.653 9613189.506 6586104.587 2922569.165 3955929.598 3666990.738 4442379.376 5404635.242 4685842.646 1527072.84 1295880.472 5031798.814 4051221.357 7408838.634 8660297.625 4428751.621 6611111.306 9916224.082 8514466.265 8131622.953 5683854.492 6528998.964 3860810.067 7700827.201 4280793.622 4202255.118 4575074.967 5526355.88 5284904.544 6707282.145 5978860.959 927171.4511 793441.4706 714573.059 1274401.965 1286200.14 1283484.218 1741138.939 1760777.653 6033042.606 2063598.849 2535956.916 2286675.027 5607113.664 8360590.872 5038753.794 5371736.952 3856201.047 6219464.904 7166964.427 8121217.083 7614010.444 6067036.267 4590762.567 6626336.028 4203512.858 1848017.232 1880611.414 8215530.17 8167529.614 4671641.698 2383722.719 6656496.951 7360268.215 8994306.56 6436025.982 4332389.777 5804972.244 5570872.88 7099207.872 6163124.218 5012113.536 4298564.26 4952417.216 4842873.859 5024441.402 1432849.57 1376358.038 1393191.914 1180425.861 C17718 Sulfamethoxazole sodium M+2H Unique NA 139.0283 114.3 4 139.0308_119.1 0 843750.6825 637460.9575 310370.2452 1727638.866 616560.0307 1006411.726 1595975.555 2287033.735 2190213.637 1794268.69 963913.6259 1807935.128 1036547.622 864696.5593 993275.125 919067.4692 1027195.838 1916850.189 910188.1378 813942.9626 1293258.806 360706.8591 1034414.615 2404382.727 1948047.943 1143746.66 1890655.41 840923.3417 2126800.811 1392050.419 1309486.436 2299765.104 1779984.43 1754051.153 2197505.92 2142242.022 1895976.178 795425.4784 1580083.752 1384852.955 2041427.249 1935898.876 2066025.552 1703665.354 760833.1118 378715.8208 461962.9338 598786.0659 498108.4291 302794.7513 371032.6415 679976.3162 598765.5343 1564238.453 848572.8828 1045218.666 1241141.572 1903364.157 895149.1696 1016241.176 922583.4894 2840853.575 1522014.64 1408454.482 964751.6372 1037417.252 1650650.865 1614837.859 1297220.42 1322406.989 2068129.083 566225.9684 510781.6035 1247172.514 2550462.226 1436400.1 926277.5125 979452.9937 1001334.682 1427924.515 1383307.086 2193362.756 1669052.945 1741487.651 2839354.73 2241597.152 1342176.996 1000204.363 2312165.004 1444331.4 2171969.429 1812188.481 1520069.44 515481.7287 345159.79 0 184145.4893 204894.1612 189333.1824 227716.6501 376461.9084 2222611.664 832858.1261 2033070.603 1688104.941 1578326.018 1762808.561 1474357.913 1419061.144 1074579.629 1025195.549 3141561.838 2039972.941 1220120.693 1167009.414 959645.5693 1362480.317 1818164.492 1896737.791 481965.7721 260212.284 1783847.442 1387059.109 1768659.638 2020302.486 1682574.179 1373147.662 1944470.238 1816654.288 2533997.525 1758905.627 1631128.535 1223085.089 1849124.717 1430453.135 1061230.395 1361549.48 2031745.587 1765306.314 1358529.423 654933.4507 0 193760.8726 232455.9031 367549.5043 317756.2628 350604.112 427559.0804 429662.1899 2051928.272 683452.2816 863123.7707 698885.7561 1764129.804 2147782.906 2001046.69 1969742.927 1590601.414 1899417.741 1797779.248 2568475.607 2226885.927 1796282.876 1502067.338 1361774.358 1409418.161 410749.2882 288049.5333 976712.3085 2613526.54 2272015.973 682383.7961 1816693.381 2751854.012 2252506.184 2036041.053 1419481.503 1295674.168 1823383.19 2315736.147 1749217.182 1602121.726 1056557.513 1794195.774 1374393.631 1077215.208 452671.1067 260786.0678 405797.1918 275620.5009 C14715;C18624;C19302;C19560 4-Chloro-35-dimethylphenol;Chloroxylenol;Quinoxaline-2-carboxylic acid;Thioacetamide;Toluene diisocyanates M+H-H2O;M+H-2H2O;M+ACN+Na;M+H-2H2O Multiple NA;NA;NA;NA 139.0308 119.1 4;4;4;4 139.0345_113.1 0 0 0 0 3072490.606 3356637.676 0 1182920.917 1322466.483 1810561.203 1553916.779 1098038.399 1467385.32 1356697.834 987558.0454 1850558.43 821041.069 467888.1494 899329.7216 1175180.104 1870454.289 3220036.917 963313.4786 951862.9556 4275885.336 4926282.081 549715.3899 1542539.632 1686414.14 1975903.885 1095252.529 1118466.305 2271319.255 1532054.646 2328058.505 2385992.357 2165451.873 2010076.21 988220.5999 1170114.689 1271688.057 2842867.954 3056248.138 2019850.175 4955438.541 5519593.272 364675.3176 433290.7286 596349.8041 774181.8694 1001028.69 1019441.801 1145581.023 1240335.679 1658545.027 921919.1209 1243347.285 1343873.966 0 1741628.73 1217446.326 1028102.198 2359807.514 0 1455560.053 1103055.93 0 1331244.417 1372903.208 1312334.179 1042958.856 1590842.379 1182586.064 1077415.333 1356189.402 2508677.198 1313068.857 0 965858.51 1933785.193 1374532.244 1563357.744 2587351.256 2950719.812 1785457.209 2909247.443 1935477.418 1885984.939 1689244.208 4341989.678 1765799.183 2387803.959 5842149.29 5523552.077 1281355.495 1154728.584 760757.8605 112143.9773 214226.5021 197773.602 530154.1953 534433.9603 2025177.853 699229.7236 1980869.917 1275256.021 950408.016 1410687.769 1845736.645 1362053.804 1703766.42 894144.2725 3791425.042 1887542.611 510911.1093 1288453.487 847398.5384 1583813.609 1911409.454 1554848.431 534068.701 444700.6711 1962692.762 1486928.102 3020899.45 3590898.782 1656708.405 2590752.66 3983568.246 3027962.498 3656993.561 2197401.925 3219684.852 1619381.064 4107132.61 1733873.639 1687562.933 2423441.494 3070961.992 3812256.391 4996283.916 4331233.208 349519.272 218205.5531 123166.1164 192396.1766 177741.6129 215149.0793 440652.1249 502812.4665 2663566.645 415119.3029 674615.2706 586801.0302 2207947.289 2830259.534 1806945.95 2339867.898 1146004.89 1981359.254 3704726.726 4132591.264 3432925.88 2777098.555 1918300.239 2942862.797 1628389.289 479048.4838 418651.9854 3411938.731 3229687.462 2102051.451 662414.7177 2637890.705 3794071.179 4213946.405 3393741.639 1715888.201 3992185.429 2909242.509 3119778.16 2571234.943 1956070.055 1455984.333 2295803.26 2503514.175 2801494.371 279903.7575 204806.7039 235412.9997 259448.5238 - - - - - 139.0345 113.1 4 139.0388_16.4 327711.1308 213999.9679 158285.8921 195245.9073 301924.2726 765842.0374 227174.6173 231528.2065 257689.9587 208982.201 270504.447 269977.246 257337.1641 288593.3344 293679.7887 265535.0599 183950.5065 206976.7268 237441.4983 189836.5225 187479.4482 555028.9322 214173.5779 198492.1355 267877.4012 380133.5849 213126.1442 330000.7121 244902.5472 174629.7203 246426.2138 222749.5533 211529.8082 214074.0309 219511.8862 254549.6485 231345.8363 227958.4505 187721.3475 220063.1775 290535.0985 249497.4384 219453.5516 219588.5374 575422.5321 284092.8138 177408.8739 116596.5972 190586.1115 240979.7374 245632.0125 296968.117 616831.3913 395025.5885 313281.2523 300739.6861 396733.3075 239171.2849 277470.9458 355801.7446 290367.6928 290389.5501 283828.5641 524393.8548 222221.4374 0 142797.7745 214471.1301 190705.6117 288891.1384 186299.9438 153062.1444 373804.0677 458605.5725 245900.9521 277092.2446 387392.6453 0 157823.7059 175872.1194 288619.1102 191185.5216 246097.6676 243887.2311 180898.8192 150362.2949 197028.0683 202629.2345 204085.1196 476348.9344 270903.3076 218851.1394 460309.4902 615484.3174 291297.3401 207998.5235 141358.0448 162826.8631 0 144150.079 287749.9786 251380.6008 144795.169 195527.7908 222084.9494 219586.7953 240605.8843 250860.5326 220151.9627 446208.6427 355526.6787 362820.7633 287020.3989 230246.1948 283808.6497 238184.7986 220719.4136 260660.7635 286476.9248 182014.5814 398322.4094 441604.5265 222288.1813 217766.2713 259508.7354 162193.1906 282411.7157 352674.5815 303343.4607 292189.1116 205939.7155 249557.2224 236594.3376 221745.278 272690.8366 204009.2978 254764.1837 261918.4037 303293.2236 563395.8154 548431.4389 576818.2555 191185.1359 165835.3805 190417.8784 183130.2946 193963.5356 126348.4666 307559.0428 298296.0675 183445.3033 229892.3621 184426.6398 244197.3873 244119.0333 301757.0224 373274.5043 320030.7111 219368.0781 486180.1138 287557.7432 333055.3168 153369.1406 255523.0483 217135.6252 137078.5096 267763.4767 246644.199 269543.9606 308728.62 292884.8618 320447.9622 264338.8323 211833.3507 394132.6019 236144.7589 686693.1734 271529.5664 208570.5105 180176.4114 220232.5205 213638.0415 373502.5591 328736.2898 275453.0011 248895.7625 505979.4765 174827.3155 161440.2428 183578.76 237661.5146 C00156;C00587;C00805;C05585;C10832;C16700;C18316 4-Hydroxybenzoate;Hydroxybenzoic acid;4-Hydroxybenzoic acid;Hydroxybenzenecarboxylic acid;3-Hydroxybenzoate;3-Hydroxybenzoic acid;m-Hydroxybenzoic acid;Salicylate;o-Hydroxybenzoic acid;Salicylic acid;Gentisate aldehyde;25-Dihydroxybenzaldehyde;Sesamol;34-Dihydroxybenzaldehyde;Protocatechualdehyde;2-Hydroxy-5-methylquinone;2-Hydroxy-5-methyl-14-benzoquinone M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=FJKROLUGYXJWQN-UHFFFAOYSA-N;InChIKey=IJFXRHURBJZNAO-UHFFFAOYSA-N;InChIKey=YGSDEFSMJLZEOE-UHFFFAOYSA-N;InChIKey=CLFRCXCBWIQVRN-UHFFFAOYSA-N;InChIKey=LUSZGTFNYDARNI-UHFFFAOYSA-N;InChIKey=IBGBGRVKPALMCQ-UHFFFAOYSA-N;NA 139.0388 16.4 3;3;3;3;3;3;3 139.0391_259.4 802681.2515 883991.3848 513479.5815 641033.2974 651292.1924 733614.8424 877879.7876 671539.6739 586461.188 393804.7335 665978.3885 507336.9045 811809.2986 1006295.754 1022058.622 1049940.325 274313.798 464925.2597 832700.0461 397262.5733 328061.8653 367962.6057 448555.3377 1076697.453 540769.3429 662937.9872 554558.7874 963847.0413 1030491.793 660599.5898 535757.2287 389861.5928 689339.5511 722032.918 771941.634 775842.2895 796489.5312 867903.1768 809986.7116 575258.7792 604807.6702 814581.3873 778460.69 796431.9338 517413.0276 522095.2399 744645.5996 477813.9607 659141.9765 528171.0335 650672.4144 713702.1469 413353.3825 473420.5501 1282904.199 979828.853 934180.4029 726309.356 981670.1224 1042187.612 600627.464 865545.6962 772397.3057 987112.7644 705307.7622 588105.6297 629428.5246 473614.1464 724515.5838 807584.6401 459825.8194 551920.8534 536628.8481 454184.4706 506929.8492 1005428.961 1032388.451 497491.4272 850866.6457 576367.4998 509176.3482 522289.1924 763781.9687 681772.8823 782174.5214 577145.7931 509072.9365 398047.5489 677668.8807 564424.3501 621911.0351 813145.424 807500.4678 765717.9319 313100.5481 451036.1254 410957.4777 616960.0903 536059.4777 470789.0493 477425.5591 549236.5685 782431.8434 610219.0402 503004.2997 700967.2737 673743.124 898359.8819 1137004.272 888167.7985 844806.7845 387207.2371 558937.7929 551493.3984 471401.071 615435.2432 453732.1497 404643.8465 576535.819 950057.6884 755192.4734 789635.9152 494998.7519 1038420.319 683426.1239 540692.4978 411704.5258 668238.1334 515781.4536 680638.3812 898653.8766 575259.3052 529782.6508 919241.9169 580015.6909 770249.0875 613110.1216 727159.2375 444592.279 867704.726 892439.5335 990985.4357 729566.4693 634149.9685 514036.7112 675069.2433 500021.2013 819782.5452 561247.3373 716017.2606 566117.9756 742958.4413 820324.7944 1078688.724 410327.9835 1122668.934 683267.4107 691127.4227 880885.4245 539672.6228 652409.6302 363879.8386 593373.3005 835159.6116 1277721.588 446793.5409 140365.1241 760011.4778 574395.7796 775497.3943 814187.1739 886910.5934 728490.1925 576814.4911 744266.2422 643303.8457 926346.7159 655941.2532 635070.4622 382922.5895 647522.5844 519448.529 980682.8857 639591.3397 748417.3499 444524.098 336134.6885 638644.5046 358377.7101 480738.34 626790.2571 C00156;C00587;C00805;C05585;C10832;C16700;C18316 4-Hydroxybenzoate;Hydroxybenzoic acid;4-Hydroxybenzoic acid;Hydroxybenzenecarboxylic acid;3-Hydroxybenzoate;3-Hydroxybenzoic acid;m-Hydroxybenzoic acid;Salicylate;o-Hydroxybenzoic acid;Salicylic acid;Gentisate aldehyde;25-Dihydroxybenzaldehyde;Sesamol;34-Dihydroxybenzaldehyde;Protocatechualdehyde;2-Hydroxy-5-methylquinone;2-Hydroxy-5-methyl-14-benzoquinone M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=FJKROLUGYXJWQN-UHFFFAOYSA-N;InChIKey=IJFXRHURBJZNAO-UHFFFAOYSA-N;InChIKey=YGSDEFSMJLZEOE-UHFFFAOYSA-N;InChIKey=CLFRCXCBWIQVRN-UHFFFAOYSA-N;InChIKey=LUSZGTFNYDARNI-UHFFFAOYSA-N;InChIKey=IBGBGRVKPALMCQ-UHFFFAOYSA-N;NA 139.0391 259.4 3;3;3;3;3;3;3 139.0503_100.2 1122249.711 2410039.136 1190261.434 1364863.012 860066.5541 758742.0931 384229.8849 996843.3951 902862.0247 600497.7979 546133.5276 1548092.518 1261717.009 762183.5539 1177624.248 1007781.017 938330.4293 603078.475 634916.9504 459512.229 791447.5708 746491.6502 517554.0239 1045452.205 950616.7481 934209.717 870082.4033 679092.6885 934345.0889 911119.2346 753352.5679 602470.9754 1273410.896 741287.7233 651689.6771 680337.1058 537768.929 700403.9628 725983.2798 754461.3741 385328.1675 833931.3989 763541.3392 738472.6566 999674.4863 668471.2532 757622.2849 1020028.59 1483861.643 2424281.048 578873.0985 1647160.12 744872.2459 1200872.72 984188.365 1186339.796 1033601.751 833795.4919 888657.4218 895048.4042 790694.7017 1018220.412 953614.5339 1034564.037 762539.416 863925.4686 890517.4405 870702.7688 876968.4535 668220.1513 913076.6321 643319.3971 971223.5659 1076232.625 712212.8603 636827.976 662429.5952 1081292.646 729436.7774 628021.4553 857477.3505 593749.2382 529209.1168 903752.0807 787137.852 1234693.064 951561.2561 839715.9565 678726.3097 217984.1711 720412.5394 762908.2923 741464.5506 687428.9837 938859.0808 1039000.978 1435162.098 1560385.696 727419.6955 1194210.025 711990.1771 781373.736 783094.5762 562496.7252 1062052.754 715561.3068 785845.5821 732024.7491 620973.9739 779531.3805 2015511.81 775803.2414 912572.6646 1015753.341 932139.9665 525422.8703 869757.5255 557949.715 896698.0076 955102.5977 627929.5758 998002.0876 749323.7657 629616.5921 806336.5673 610447.2423 579154.3415 1089764.921 1305611.148 717855.482 340684.1389 793260.9377 835002.4829 701017.8894 599879.5881 651367.411 782139.9922 816133.3719 578964.3434 743680.6124 567292.1945 687781.4922 1056520.259 1285911.474 2079043.009 1992594.821 1186223.552 1074254.556 746871.5484 725585.336 630926.0768 974108.0404 652957.7037 841811.3356 929248.6937 552473.597 919839.2325 1100670.481 861030.1002 715223.3565 829036.7351 1039510.18 101750.4308 1499625.649 594362.8581 1267559.525 592179.2885 864067.6243 948913.5896 880771.6126 713531.0102 862310.6329 634667.9139 871873.327 659176.4078 984268.1036 875143.4939 361638.7108 881766.0306 473435.7193 1049817.491 503316.1456 611159.4246 736990.8161 913633.2978 582897.9205 533457.5468 812005.9296 1042327.831 1640195.736 1069400.184 C00785;C02126;C19345 Urocanate;Urocanic acid;4-Nitroaniline;p-Nitroaniline;4-Nitrobenzeneamine;para-Benzoquinone dioxime M+H;M+H;M+H Multiple InChIKey=LOIYMIARKYCTBW-OWOJBTEDSA-N;NA;NA 139.0503 100.2 3;3;3 139.0503_22.5 0 7188140.447 0 0 1773843.087 1814515.545 12385781.74 11044895.79 11834443.85 43152066.23 268301.563 4232157.295 7384297.075 0 38067984.42 4822395.352 0 5518987.391 2704700.625 3150511.127 2787670.638 0 4938772.357 3746863.684 1589068.641 1574891.034 6399115.52 1419125.163 1549790.468 0 1920931.214 0 88973339.65 0 0 0 3475190.654 2474844.166 259905.0066 6307321.258 0 3408828.351 34016644.42 5477537.511 3280928.657 2577026.772 0 0 6074345.006 20926126.45 0 0 2954615.494 0 1148197.585 7581010.99 5651974.912 13533342.62 0 0 1453314.655 5606652.451 20699930.88 27206015.4 5268924.416 1345461.448 2605058.181 6898151.014 0 773766.3558 22888110.41 0 2856897.708 4770742.839 0 4027622.357 0 41837313.43 0 0 9886282.642 3872632.682 2314670.365 5207937.131 4874768.901 0 81650535.04 0 3705326.409 0 3575933.649 6471560.137 5449812.64 3986357.257 0 0 18878297.66 7576436.846 3282227.293 3547827.959 3270546.281 3232872.778 7569267.466 2552585.373 2536910.596 2782480.949 2648913.775 2467579.676 3275062.893 5033914.432 111845775.6 2864918.313 3587613.415 10556029.23 3817954.33 3244777.433 5185466.216 3121138.924 6358930.289 3952721.128 3234832.314 3276967.871 3265744.756 2662701.326 9054488.157 3448123.248 3438580.818 18198298.73 10657481.74 2660257.264 2663443.486 6576137.048 5129533.149 3540152.837 2666898.818 2877942.271 4093628.5 9531101.534 2619665.131 2712024.232 3338469.738 3375201.252 3295249.519 3097807.211 7584319.374 10769887.78 2171641.939 2373058.579 3940785.646 2626297.874 8493754.948 1525090.571 1766197.111 2024422.135 3166388.921 1865674.305 1768908.507 1793232.418 9168223.287 3436370.392 1796242.882 1753262.288 1797023.286 22130069.77 1704434.083 103558447.9 2076812.785 4077556.898 3889377.918 2615643.977 9363270.477 1368728.223 1757912.683 2100100.554 3281513.276 1295158.354 3049480.987 4950379.605 6796489.844 1677513.693 1306706.63 1320190.609 1330484.683 7974786.604 11184179.38 4772011.008 5194682.644 1652971.251 1994105.083 14075847.14 3265044.737 C00785;C02126;C19345 Urocanate;Urocanic acid;4-Nitroaniline;p-Nitroaniline;4-Nitrobenzeneamine;para-Benzoquinone dioxime M+H;M+H;M+H Multiple InChIKey=LOIYMIARKYCTBW-OWOJBTEDSA-N;NA;NA 139.0503 22.5 3;3;3 139.0503_241 508508.2513 1033331.072 658182.2255 1104841.887 842683.7108 1757891.283 1420549.549 1759336.773 2095353.694 1960171.573 1198305.438 717398.6485 911786.2565 1617529.082 1717692.117 1874239.049 1364632.523 991058.894 1744333.172 1347929.256 820015.9609 621104.08 863507.7355 1396009.413 1330590.547 517656.7331 1510824.198 955078.1591 707125.9809 1576006.236 1227048.92 1118615.332 1332843.444 1228601.511 700386.1455 721144.1747 1432882.03 1516339.912 1219254.666 1762377.467 1665614.142 1407130.217 1362692.633 1558363.57 1537836.714 1725042.882 1054204.499 749135.6856 1162020.37 1304664.008 1193284.764 1352953.995 1144773.462 1444482.116 1196035.773 1332678.401 998443.0306 1084197.457 1194860.685 891143.0238 1077118.831 1472433.131 1219427.922 2022240.448 1155014.893 1267766.901 1036372.708 1279811.391 1520348.323 982293.9515 1571336.905 1496879.091 1623770.537 1441163.432 1180933.997 1444483.487 1421809.752 1843440.22 1294190.3 1095544.43 1134793.428 850951.2143 1187065.014 1363287.583 1073775.48 787448.1075 1872229.556 1866017.686 1721703.406 1329167.524 1459895.652 1098544.847 1476662.081 987897.0358 693767.4839 1268120.455 984295.7138 1506206.685 1471319.906 1086078.039 1112992.446 1829465.443 1818318.794 1558845.268 1188480.624 1451916.649 1064845.025 1325961.122 1565142.83 1501737.235 1734078.244 924712.9912 1514117.211 1615168.367 1528148.968 1342609.873 1910964.976 1103998.935 1701941.035 1723616.191 1399053.048 693826.0504 1350894.443 1065924.062 1109712.568 663078.7597 1318441.418 1152424.997 1327057.594 1585729.08 2020570.79 1582116.28 901553.8307 1082657.689 905016.9473 1321681.819 1778060.844 1635811.2 1095676.863 1313273.555 0 1117223.883 1290655.558 1903015.796 1760044.216 1381614.516 1623158.098 1470203.599 606273.8946 1380608.085 1193728.725 2019408.105 1293735.09 1584965.234 1735779.511 1539774.145 1451985.943 1667833.828 2035915.005 1332485.964 1977089.404 2093682.046 1065310.364 1246975.709 1143557.015 2382868.82 1677426.027 1256887.195 1912839.795 1250107.85 880180.5609 1043271.645 976898.696 944878.8884 1092871.425 1233383.848 882323.1524 1326000.73 832400.2359 1171501.633 515482.0955 998673.812 884596.0647 879444.841 1046745.285 1005454.341 890927.2836 983153.7957 847676.7893 806319.7963 583848.0635 C00785;C02126;C19345 Urocanate;Urocanic acid;4-Nitroaniline;p-Nitroaniline;4-Nitrobenzeneamine;para-Benzoquinone dioxime M+H;M+H;M+H Multiple InChIKey=LOIYMIARKYCTBW-OWOJBTEDSA-N;NA;NA 139.0503 241 3;3;3 139.0734_150.7 126442.9955 513015.4616 198267.359 174291.5364 3972762.283 3398488.396 928238.9411 1330904.604 8316603.242 1248169.447 3842557.138 10287721.27 8330291.051 2038777.137 1578617.842 1703213.312 2325553.656 721304.1139 1268838.885 998369.9531 1896613.917 1318894.158 2215609.057 2195248.303 3099769.16 2548145.974 1904822.221 2531336.335 1878287.047 2131226.751 2189499.141 1972228.462 4058100.853 1371896.777 1550678.739 5769182.985 6636459.678 1839703.66 445282.4095 2962106.269 279849.108 2623903.278 532057.6402 605940.689 2707062.937 2755315.712 0 56668.631 0 546947.1575 420068.6784 878390.2743 1226979.132 850193.0593 1326673.298 1447228.864 888631.0903 2210630.034 1393283.263 4948359.281 968833.7741 1944923.866 6708503.801 2588754.283 797206.9912 1104561.803 465109.6733 3376596.561 2867984.351 4470387.498 1127928.774 3249622.578 415233.9392 578790.3704 6181082.961 3726285.397 2605920.248 644357.0974 1106838.726 3816992.656 2447892.363 844950.4627 3769517.719 6509285.128 815997.0823 9967092.214 2582871.811 1599337.198 1416647.424 2023220.125 1371052.788 2403261.192 2432889.278 3252302.864 0 443842.9441 212627.41 608738.747 449795.7566 575300.1089 830359.766 662137.7598 2175148.258 1706058.236 4266086.376 646851.1771 1760377.706 995033.408 2253380.829 11390045.94 2048079.907 1464902.493 4000911.231 1771534.784 1288552.3 1054891.774 1403720.924 2054561.724 1634584.105 2007299.926 591452.97 448097.2637 1624406.069 1542155.141 3193196.818 1978988.775 1729789.565 1718512.382 9037122.045 3263782.059 2944102.148 1540872.169 6776924.295 1080544.478 6263644.386 1374401.072 1137830.438 1096955.314 1057705.123 1757939.794 1567624.9 1631376.526 0 0 0 0 0 135569.7954 223348.5311 0 1494674.651 0 513508.3962 629496.6615 3049571.492 2422306.848 2237910.001 3451512.402 793093.5838 6762435.67 3137023.623 5607761.559 4729027.753 1625102.406 1195435.287 3755129.751 1265407.089 542653.4001 0 3293368.974 1705606.305 828098.1416 1048377.513 3654962.457 5533021.516 7991949.035 2261654.628 1632705.164 6741073.847 1756042.016 6552762.144 4002811.361 1068783.669 2080875.007 3236336.655 306969.6524 977222.2112 0 0 0 0 C00207;C00479;C02001;C11506;C11507;C15508 Acetone;Dimethyl ketone;2-Propanone;Propanal;Propionaldehyde;Allyl alcohol;2-Propen-1-ol;(2R)-12-Epoxypropane;(S)-12-Epoxypropane;12-Epoxypropane;12-Propylene oxide;Propylene oxide 2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na Multiple InChIKey=CSCPPACGZOOCGX-UHFFFAOYSA-N;InChIKey=NBBJYMSMWIIQGU-UHFFFAOYSA-N;InChIKey=XXROGKLTLUQVRX-UHFFFAOYSA-N;NA;NA;InChIKey=GOOHAUXETOMSMM-UHFFFAOYNA-N 139.0734 150.7 4;4;4;4;4;4 139.0754_114.7 1064306.813 811066.7866 625581.71 376957.3771 173192.6467 563113.6634 448196.0044 643371.6559 407271.8686 626492.2245 914970.4108 794634.52 716323.1048 763134.3712 706368.7165 690877.7156 555251.9787 677793.6361 604405.4269 546104.2906 364410.404 790171.8891 287392.6223 520976.3561 307491.9179 650351.2652 615791.9449 774075.3429 595812.1862 923127.585 520706.9936 634615.1792 527660.7071 812584.0025 734405.9969 710427.6505 575120.9868 506828.2369 701090.5994 662897.5447 767865.6709 861716.4104 561755.0592 1398891.761 623808.3107 868255.7912 755293.9581 572359.8481 804985.2063 1092468.013 445797.1052 661143.6963 496105.7064 739669.2269 810976.8649 1156883.708 845005.2478 697023.9559 343338.6039 561694.3478 1100600.679 1217912.196 576052.1714 1439947.012 687768.4897 771264.3525 843934.552 660297.0904 116452.1603 722791.5658 559849.9145 690751.786 557056.6246 812321.0133 406782.3277 676940.4756 476728.9715 724249.3262 519996.3664 751266.6689 754925.7612 670457.5356 682669.6582 634360.6295 571248.3396 434347.7507 556614.7128 85664.07215 145359.3811 621475.8452 403534.5894 501890.1279 507354.8686 946438.8899 637607.3883 744175.3167 836797.755 633012.1148 744908.5006 405122.5382 692368.9093 292649.1586 1127307.718 287416.3194 814494.8401 555185.7865 493177.6635 868225.5719 897424.3462 1193822.077 937086.3056 836939.746 762792.3136 876797.6937 393439.0389 569487.9496 677573.2844 767069.6473 539678.27 593592.024 586902.4876 633481.3897 563800.2976 606506.3103 357266.9689 676961.8806 485730.6046 802947.9841 485386.5029 885941.3235 1096684.662 921893.4677 481108.1718 696741.245 326469.8671 554284.1403 657432.3639 820545.0456 492883.9303 793371.4843 645112.5258 599638.7386 543413.5189 843093.1819 489586.0397 834844.4437 462765.3238 608368.8909 527395.083 548777.7701 973374.8842 590635.7508 537929.7768 691988.9043 424889.7707 943986.6131 826599.1856 752288.4735 738735.9228 735138.8536 810179.9449 864928.2396 477352.9376 70579.03725 341119.7652 546710.777 684129.7878 750635.819 399518.3901 827785.8072 1311933.313 779735.463 526955.2889 756430.2922 784999.2853 751309.0212 523524.2684 517837.1002 311145.2325 437830.2127 428627.0415 486033.682 657018.4203 667340.8538 502507.75 696374.3133 774434.0448 687201.6888 511088.6302 674214.6436 593184.0501 C03352;C06044;C06728;C07084;C11480;C13638;C20694 3-Methoxybenzyl alcohol;3-Anise alcohol;3-Anisyl alcohol;4-Hydroxyphenylethanol;Tyrosol;3-Ethylcatechol;23-Dihydroxyethylbenzene;3-Ethyl-benzene-12-diol;Styrene-cis-23-dihydrodiol;cis-3-Ethenylcyclohexa-35-diene-12-diol;2-Methyl-6-oxohepta-24-dienal;1-(4-Hydroxyphenyl)ethanol;4-Hydroxy-alpha-methyl-benzenemethanol;4-(1-Hydroxyethyl)phenol;(2E4E6E)-7-Hydroxy-4-methylhepta-246-trienal M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=YCCILVSKPBXVIP-UHFFFAOYSA-N;InChIKey=UUCQGNWZASKXNN-UHFFFAOYSA-N;NA;NA;NA;NA 139.0754 114.7 3;3;3;3;3;3;3 139.0754_14 874766.9485 939580.194 501465.4766 361008.6364 900290.3906 787945.9664 1306619.224 464171.3366 469456.0802 437508.7382 442724.2298 446448.4694 486137.8333 427180.4658 405345.8591 499904.5835 423024.9575 380637.684 430801.6055 401653.1331 473274.4713 401065.8529 425689.6028 400638.4748 546396.0099 724942.999 346258.1578 475056.3483 456159.3097 317724.005 391379.5231 4488287.753 404413.0971 403109.3701 170785.6846 398939.6613 396096.8283 396323.259 278526.6025 354669.7453 307005.8984 459943.2694 469106.1242 457028.8501 732700.9722 600648.7165 283672.4531 257481.5852 637731.599 1461919.855 354432.6322 566374.2599 1599117.352 0 710409.3383 799077.5447 501977.1926 378548.3618 474506.5246 471779.2844 498933.073 516521.6078 775384.3208 2153492.558 1057702.165 655945.9187 927547.8737 541348.1515 523754.422 608924.8346 552075.2963 272806.766 1153565.957 1245520.704 377185.6075 438954.5677 767772.2904 398594.0102 696912.5296 588706.8939 411516.7997 429227.8439 377273.0524 394660.7238 334730.7027 224223.7958 160805.0717 370128.5489 393820.9069 279091.5395 228883.4804 343770.4217 1062225.488 924394.6646 390412.2896 288529.5222 682891.0519 781184.4308 407446.3962 318283.3822 1688049.845 1611575.972 341958.1997 625500.269 445186.1121 1793975.663 257952.3906 371731.8083 306058.6168 768490.7599 450131.1392 459561.3489 509597.5628 469611.4803 445348.4545 437965.2701 316139.7066 380245.3494 288256.8213 258993.2701 1634698.07 1209637.918 852535.0782 303192.3284 436766.2011 518983.9778 294957.4123 721489.9726 536573.5954 454573.2821 353864.3208 357504.5675 463613.8699 366825.2904 254490.343 417645.2787 318625.434 364986.6675 287257.8489 432839.7786 1297872.182 1239250.694 579980.9511 446283.2451 538158.511 1291627.987 325645.4908 434178.4968 280401.3183 621233.9564 395728.6202 424755.7114 367017.8409 454341 272526.6003 522282.7188 574447.2985 443999.8765 2770991.651 341794.348 430017.2386 392579.56 347081.511 303442.8796 335500.3624 381346.9746 331283.6979 292094.1064 822742.1802 478990.1697 381222.9307 355018.6644 338332.6973 362032.518 400763.9741 457979.62 369143.1257 362314.9245 319607.0355 369428.0131 286841.2623 3231723.228 434523.3387 332985.9932 548633.7703 704750.0026 966203.0439 371678.5823 356223.5438 854507.7464 472886.7981 C03352;C06044;C06728;C07084;C11480;C13638;C20694 3-Methoxybenzyl alcohol;3-Anise alcohol;3-Anisyl alcohol;4-Hydroxyphenylethanol;Tyrosol;3-Ethylcatechol;23-Dihydroxyethylbenzene;3-Ethyl-benzene-12-diol;Styrene-cis-23-dihydrodiol;cis-3-Ethenylcyclohexa-35-diene-12-diol;2-Methyl-6-oxohepta-24-dienal;1-(4-Hydroxyphenyl)ethanol;4-Hydroxy-alpha-methyl-benzenemethanol;4-(1-Hydroxyethyl)phenol;(2E4E6E)-7-Hydroxy-4-methylhepta-246-trienal M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=YCCILVSKPBXVIP-UHFFFAOYSA-N;InChIKey=UUCQGNWZASKXNN-UHFFFAOYSA-N;NA;NA;NA;NA 139.0754 14 3;3;3;3;3;3;3 139.0867_17.1 1304112.139 1771177.15 1557889.415 1427208 554598.9137 442803.3792 207628.5855 202066.1284 874484.7335 237092.7386 155456.0423 2386859.737 205364.8874 210852.4519 220965.4448 186550.4163 199134.1194 209554.6448 234713.8402 226541.5865 212700.6328 219053.319 314314.7508 155774.5226 691249.0968 951448.2294 3133233.941 248779.4719 216382.8121 250697.3203 216923.4822 223343.0991 228072.0336 189287.605 203972.0339 245236.13 222826.3151 210041.3224 141769.85 150649.7271 124011.34 0 182935.5407 182520.1479 612987.7938 700689.5488 1407038.495 1157175.292 1537138.186 1929585.87 1736699.242 1933473.621 841233.6996 859461.4685 200978.7262 175736.6118 195095.0103 166508.2511 180194.523 243561.0651 232472.0111 132259.8641 155008.5363 289861.1566 283985.9204 216136.8355 202359.3057 218932.3173 2279889.256 197023.5414 179531.8932 182137.9946 1233649.406 1615282.136 156041.851 197192.7321 170711.7706 215590.4991 214612.5045 177531.0826 176501.402 190333.0405 177189.8747 215891.3274 204766.3355 205440.6753 186173.5348 199040.5039 123853.6327 200907.2542 201990.2359 203716.4651 909184.945 1294065.812 1672466.556 2157779.236 1749577.921 1974440.617 1543099.564 1752810.225 871482.4051 766344.7639 161961.8603 161301.2878 914368.0174 183080.5637 179502.2139 555950.0753 175375.4481 2009897.88 225637.3824 163392.1767 198981.2135 219374.9503 114904.2784 129789.9749 195456.17 193965.2975 163693.2511 223836.48 1138836.866 1097513.77 178370.4131 209751.2319 155325.4307 209838.2279 173531.0478 200677.2088 176244.9816 209765.9445 192986.5926 198920.231 164303.0759 152086.9623 223030.9142 162756.7648 192998.9597 211120.1395 171972.3696 197989.715 1065525.685 970329.8949 2113767.256 2025889.79 1914696.972 1740658.852 1933379.392 1670250.136 648735.9315 646139.8413 182839.3372 160967.2778 206915.2515 202392.9048 558187.4114 196647.9971 179299.6953 237586.1517 249849.1504 265539.9756 218836.4551 245994.1681 188891.8251 196198.6196 212286.2657 231959.7613 211692.6217 643813.2366 781999.6581 130229.3589 204717.7458 134499.6803 56211.86602 816759.0476 863455.5136 0 48814.77277 84353.34207 0 73898.43557 108037.0209 43105.49084 37334.12849 3089960.478 31274.40966 718966.8717 659289.6023 1052677.328 1092631.367 1525445.449 1856706.903 C03994;C11765;C19218 4-Hydroxymethylphenylhydrazine;1-Methyl-16-dihydropyridine-2-carbaldoxime;ProPAM;24-Diaminoanisole M+H;M+H;M+H Multiple NA;NA;NA 139.0867 17.1 3;3;3 139.0979_12 281212.8641 66551.81706 110838.0281 122412.0553 92032.71261 115929.5802 0 88783.92086 61485.28831 0 63856.37277 0 80469.07249 63039.57148 50039.21092 0 84295.29083 51173.76208 0 66210.46022 61804.4546 55569.38064 42518.50115 58364.44635 53070.34637 53878.17702 398925.7348 0 34454.35885 31540.78612 0 0 46702.60122 57850.7586 43962.30368 249179.1447 71148.09489 0 59328.55517 80870.39105 42760.23656 0 169652.9151 112341.7923 0 30615.86488 20920.00854 53218.12603 0 83194.88641 55199.60608 59068.02681 46009.83666 0 37227.8777 45763.82954 61458.75374 0 75017.2134 41179.67668 87303.53557 47690.61015 0 210520.9084 110100.4708 198966.8289 86610.9182 47304.2634 241275.1008 192565.6905 57109.05063 0 113131.8068 119958.9173 36965.36004 34374.02998 140625.1666 0 79625.30655 94228.05819 20836.2085 15341.49908 132949.4142 60566.35878 0 0 95379.66872 80880.10798 105807.729 30575.77907 63491.20185 67188.73843 78324.27559 87400.12225 99304.2253 58547.94463 97080.25487 65327.38331 61455.21137 60057.63428 60955.57628 56195.71477 61632.23666 66638.32737 62548.46216 61749.45611 64527.18115 64697.37149 64757.34821 64734.79286 68653.0153 57937.09001 0 0 66409.01468 56547.20225 60716.0966 56392.0488 0 57416.26656 66868.66529 66330.92534 69228.94556 59773.4711 0 329568.9011 59280.50009 776312.9003 66270.86319 0 57277.85876 61380.19776 63681.8683 64671.05692 73558.54676 68270.85597 63532.86631 68169.10061 71066.69364 63351.05655 63829.67416 59517.16035 65286.37359 59070.32527 0 0 63654.84798 86690.04934 43678.34553 60356.80645 50585.40742 78945.56589 95351.92034 80788.11544 56953.80956 69583.99253 50371.05416 0 0 69434.05631 81830.44984 0 43722.77107 103043.0931 29334.44709 51293.43957 132480.5711 29780.92383 50508.77335 81433.39651 117608.564 24759.7264 173297.6529 121758.4654 44365.83086 563407.2649 75565.89241 81470.04759 0 45089.96728 82045.35842 44531.31603 131141.1409 134566.3505 52419.62719 42502.17917 70513.5971 79457.57032 33758.12092 57650.18001 62106.06236 C13692;C20267 Pentylenetetrazole;Pentetrazol;4-Amino-5-aminomethyl-2-methylpyrimidine M+H;M+H Multiple NA;NA 139.0979 12 3;3 139.1117_287 555593.6272 1870607.498 1342230.01 2935460.058 1845413.479 2097309.6 3797279.361 3058328.171 3552580.373 1790366.662 2757557.022 2036819.519 2673766.144 1658860.585 983403.5972 1913910.317 2948460.798 3964998.173 2623564.766 2900255.906 4030898.809 1413582.831 3080214.493 1863077.866 3388995.911 2749331.033 2514739.226 4126906.08 3043019.667 2593123.199 310632.1534 2619956.739 2988670.017 4048518.592 3173396.056 3178811.206 3384360.108 2279651.913 2590666.756 1809273.732 1274742.296 2288812.956 2112343.994 1394320.959 3003048.603 3154554.945 2408349.584 2702190.951 0 4581666.093 6196626.511 5082187.576 1743142.104 3865990.153 2134910.866 4930469.407 5400196.4 3688635.814 2386824.192 3031311.173 1298731.077 1922150.927 2861527.784 2793554.156 0 3014932.135 2026548.467 1564498.33 0 1988698.099 2554908.106 2078052.196 2331603.937 1619573.53 1501071.246 0 1652687.16 2555579.774 2567891.552 1541600.107 822883.9841 1951696.447 1784747.416 0 1298393.636 1355725.308 758726.8 1823719.666 1520857.124 2441781.507 1932405.336 2119721.345 2202926.71 1622209.076 0 0 0 0 1882175.865 1031450.968 5086329.077 0 837248.8424 2578982.984 855794.2754 1636420.356 1257135.741 1308544.941 3915412.853 1274989.305 0 2081079.244 1959684.533 2294117.262 812796.3573 0 3921858.956 759381.1561 1800922.627 2638397.347 0 3465311.385 3073617.878 2096401.364 1436629.113 3737840.699 911669.2219 2054807.594 1589443.145 1698418.76 3055524.097 1311269.501 2514829.686 2963710.178 1817663.026 2199221.335 2677988.517 3535064.529 4269115.855 3247610.318 5549999.703 2841113.855 1013080.596 0 2287804.091 1879756.616 1171604.198 1607893.747 607215.8264 0 2368675.294 1462039.21 1891342.248 2100794.95 2793512.827 3716563.166 2020536.127 1554802.074 1409590.462 1810995.003 1857305.697 3303734.904 2433239.616 1441095.001 1346545.622 2733111.41 2722241.21 4131371.294 4585427.168 3615738.974 2431955.14 3446732.43 0 2614719.744 3050251.222 4330491.401 3883766.688 1736280.433 2382356.919 3582587.036 1501049.789 2020720.045 2562403.432 4087556.063 1559237.711 4038650.873 2410789.287 3507557.29 3388171.172 1690506.558 2480787.628 C08499;C14743;C16323 Nona-26-dienal;26-Nonadienal (2E6Z)-;Isophorone;113-Trimethyl-3-cyclohexene-5-one;36-Nonadienal M+H;M+H;M+H Multiple InChIKey=HZYHMHHBBBSGHB-ODYTWBPASA-N;InChIKey=HJOVHMDZYOCNQW-UHFFFAOYSA-N;InChIKey=FIDBXHOCOXRPRO-CWWKMNTPSA-N 139.1117 287 3;3;3 139.1118_14.8 1787116.635 2089317.427 1293378.044 1411097.625 984287.2965 776525.9748 1137733.117 1014974.187 606818.1775 677581.8775 889122.2872 669515.0992 726042.2837 838528.3143 714024.2229 745308.2318 808636.8556 945128.777 808651.6082 901466.1147 768723.5342 679737.6941 1398499.859 559787.5658 1397287.243 1041617.168 665666.1177 790969.5106 469664.0813 567924.9632 752345.4711 652918.4071 863314.8844 634574.6184 442425.3121 531718.9015 622537.4518 620705.9509 684666.035 576687.5329 811314.5762 745814.1739 908127.767 666570.6223 976895.5107 848192.4865 959244.6113 816692.509 2545476.996 1741498.126 1493862.612 1733637.445 1188805.947 1180923.123 939139.0257 1271869.183 1572620.607 953321.0845 610283.4703 1170425.926 796610.2511 1048496.794 616276.524 1507547.222 1201913.319 957815.3021 1126301.887 611099.6985 633760.1454 1196506.285 598872.3113 724435.5289 1002658.599 1244938.619 493636.5331 616426.5604 882374.904 795599.7011 677835.3178 432857.3173 374525.6406 420305.0424 544900.4685 661692.8608 508239.3044 531022.3 381847.642 583886.6228 487109.3806 586667.0669 719548.4681 571098.7947 1335970.195 1312040.357 811221.8031 943246.1267 1500967.958 1321000.7 1391666.848 1059547.911 993152.4815 1795377.941 739028.777 696922.4544 1633074.461 927303.881 635352.4241 640018.024 738611.7273 787606.9914 633415.8908 699504.6528 813223.453 819200.2425 477618.017 668013.9322 619565.4974 634955.4648 531732.4169 694913.4107 1290436.91 1176625.74 671483.8047 645283.5658 726240.1748 650260.452 652049.1936 665748.1004 653487.8536 640128.4059 503494.4997 763956.6215 727824.3173 884204.5828 834998.2536 602821.1575 898800.8624 614399.2532 740586.1323 728720.3046 1400663.669 1326512.869 483239.6446 1099431.354 1974394.356 878757.6827 1057628.014 913584.2523 758401.7121 1091249.237 723827.224 790591.3523 698531.8055 618816.7585 723664.2888 726105.3212 720936.715 621926.3874 594810.2141 693378.1819 613256.3586 788190.0236 743993.3656 700015.4528 558237.0535 765752.9016 668948.3803 1659337.449 972535.7284 898772.8751 738314.2289 784897.9822 733143.3754 696833.1586 884619.232 718125.6135 750401.4034 579822.4174 680514.5366 964621.1948 1491029.443 768107.4098 758264.9963 663650.5497 456287.5236 1048217.847 1170479.223 851332.8689 1276820.889 2373353.478 1754680.797 C08499;C14743;C16323 Nona-26-dienal;26-Nonadienal (2E6Z)-;Isophorone;113-Trimethyl-3-cyclohexene-5-one;36-Nonadienal M+H;M+H;M+H Multiple InChIKey=HZYHMHHBBBSGHB-ODYTWBPASA-N;InChIKey=HJOVHMDZYOCNQW-UHFFFAOYSA-N;InChIKey=FIDBXHOCOXRPRO-CWWKMNTPSA-N 139.1118 14.8 3;3;3 139.1231_10.4 443674.5795 441435.7781 419343.1462 398342.0639 369568.1093 576709.4638 1119639.435 557846.7582 787743.8154 531493.9764 373872.4461 1648965.205 420359.4442 1033922.529 732285.2758 381391.1769 365626.6404 437663.2905 865388.4489 649855.3382 621598.2361 802310.2182 607096.6408 609943.8821 648067.7784 693691.6596 766264.1759 784401.6812 761231.1575 898006.6612 1010361.019 1015244.873 887029.3035 1041569.804 907506.8383 1121623.559 1068032.651 1499835.588 1727029.748 1284671.505 1501983.873 1290307.607 987017.4967 1112635.146 1139261.083 1379057.874 1012412.629 910446.7381 1110657.449 1036696.641 940167.4891 914719.0977 965261.5664 1021643.324 1043916.674 1168402.359 1369117.348 1208203.635 1603514.897 1165181.491 885595.3037 954176.1197 1088574.773 1879238.838 2772753.822 1319262.271 1204145.603 903919.7848 701787.1669 717696.6495 679264.5675 690766.5474 778737.0221 703109.0451 606782.5713 689301.6023 683117.3134 746835.7189 539081.7655 585764.0368 732824.8529 613413.1989 744988.517 626576.8409 640004.635 1235974.255 1162109.279 700713.4203 478052.57 586432.0547 553443.965 611702.7302 624480.7623 631726.5029 421113.4476 502123.5702 621422.708 657414.7162 673079.661 635865.1484 681842.3542 697550.2213 1046527.523 973127.4967 808131.787 791807.6575 871266.2703 1111370.941 980512.1272 1065404.536 1090653.668 775323.4931 1143220.446 1135196.529 859865.7016 881124.762 1153950.744 1128292.003 904189.1185 1007331.477 999765.4925 929432.565 833533.2786 943452.2486 776685.069 2115675.003 849347.741 2112771.066 929206.299 891324.6425 716350.486 715042.9184 717426.6711 632826.1906 833234.8121 726215.7998 589494.251 697545.389 680182.596 658859.8627 738688.2898 641354.9428 527697.4663 455345.4837 452224.3766 819309.9248 834635.0301 795178.9655 793532.3646 745013.4858 786534.825 1067264.851 923259.5688 1122585.98 1518098.406 1085334.291 1580711.722 1109631.075 1383771.272 989059.1912 1032253.855 1469687.108 1323931.07 1105944.553 1476631.885 1254821.801 923939.9994 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1330839.645 1352953.735 1059799.708 1438375.297 980426.619 1267760.744 1321017.648 993271.8915 950094.3661 913409.3926 1253869.426 960336.625 1146798.598 1417662.593 1496365.337 977958.0586 1477199.613 1483201.218 1566103.127 937406.2117 1177493.874 915812.2629 1245506.054 1320194.795 887320.8661 1780016.598 893360.5029 2022083.225 397833.6433 1245591.74 1493315.63 1536582.749 1535153.219 1030157.392 2133008.563 1247070.933 1027023.236 1278978.26 1353639.03 1373148.989 1225184.917 938639.2772 915209.3116 1171678.357 2235500.846 2100099.201 2609414.292 799897.5196 1079906.082 1513253.084 1218809.002 1599303.833 1667996.708 1557870.855 1186039.381 1141652.399 1050418.145 1040124.171 1636649.799 1175448.399 790987.3064 1244766.937 1057431.895 1110704.745 1309791.53 1648817.839 1346196.324 1345292.157 1130534.595 714906.745 658185.2041 753492.3502 1188083.374 - - - - - 140.002 292.7 4 140.0137_182.9 716058.8804 2641178.721 2020042.565 1394536.507 758521.6329 855588.3567 1933353.326 1098620.287 2824569.398 1502665.091 1035701.69 860220.591 1608179.587 1515015.186 944520.7874 1740966.454 682418.0956 2877345.125 2037736.987 1027594.125 1799212.889 789998.9155 1032932.842 463747.3024 726531.8942 647727.6501 3203744.403 1842942.263 1337602.725 474265.1933 1549142.194 2079674.58 2450288.96 1842937.974 2441493.72 4497336.579 2726460.768 2356595.933 2571529.558 2178725.792 1141496.667 1252377.269 1352163.179 737098.9518 1078864.821 1379292.173 4462091.935 2533449.081 1747591.096 3274880.61 2837850.486 1395047.05 1624886.151 1381306.937 1769122.353 2179092.52 2126895.93 627365.9814 1897196.022 906535.912 1818597.374 1471844.649 1166508.365 1395921.813 1054786.408 902016.755 732763.8877 606901.1563 5450827.574 2072060.827 927110.7073 1683895.89 1129010.475 782086.6427 1024903.756 2896691.809 1875039.157 429799.2674 1717914.725 2155633.508 1652555.558 2407607.365 2017744.428 1883545.884 1488514.736 3721388.543 2053886.148 1317467.741 1098559.901 1774700.837 814625.4955 1535512.353 1195451.272 1693211.821 2014973.642 2090614.632 2802298.99 1303943.397 1199230.388 714411.3517 537259.167 904224.183 1248350.672 1480721.376 3018318.102 1204325.698 1316652.877 1944905.455 1129435.339 2121269.684 2014209.525 1747801.44 1864700.305 1727083.946 823732.672 0 1544664.475 839179.4306 1169531.412 1672813.681 1115506.637 654911.4874 888626.4149 1125345.609 3176076.581 2868373.901 1360306.298 3780260.794 3896648.244 2329750.102 2236043.004 2467724.479 5668541.377 2483365.771 3126647.643 2462745.412 1554238.318 1734254.11 1879985.173 1695337.185 861353.6755 1336165.745 2779665.509 2765258.301 330576.2662 0 3337130.341 2445387.315 1129921.788 0 1010817.62 1443302.234 2360708.892 1871030.569 1835065.864 1346074.944 2153423.33 1873335.37 2567487.224 2102551.28 1430209.936 1806856.922 1812366.555 1180674.832 924265.2727 852057.9042 651423.3486 1492923.058 484556.0531 1649433.108 2022407.143 2572642.337 1267201.173 1567074.881 939091.4763 1749164.511 1731523.363 2070784.233 2040521.401 732459.1968 724654.3331 1400182.619 860313.8248 5186598.427 2272308.419 2376402.257 1029765.959 3377656.171 3282241.223 2678959.003 2160501.26 C01857;C19557 Thioacetate;Thioacetic acid;Treosulfan M+ACN+Na;M+2H Multiple InChIKey=DUYAAUVXQSMXQP-UHFFFAOYSA-N;InChIKey=YCPOZVAOBBQLRI-UHFFFAOYSA-N 140.0137 182.9 4;4 140.0181_110.4 0 0 0 0 0 0 0 0 0 0 0 0 2305523.688 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1617962.03 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331850.1363 378273.5146 0 312674.2841 311503.9104 338582.7681 0 294031.2828 349910.1201 346471.9439 0 352046.8115 293903.5613 326166.1225 344667.0302 319184.5558 243687.3152 297737.5114 280743.3649 0 303148.8629 293502.2283 255111.4753 0 0 268103.2744 0 0 0 0 0 0 0 0 0 279690.137 257508.8974 0 264534.1227 0 0 0 0 0 231685.2899 0 0 0 306838.9722 305205.5643 0 272279.0257 0 251620.211 0 0 0 514678.3743 0 233148.3078 0 0 192368.0708 8043885.333 235023.6852 0 0 0 283646.0264 299457.619 202342.1276 198947.7773 0 0 0 0 0 161265.1128 0 0 0 224733.5773 0 245314.2449 191494.9023 192499.5204 0 0 0 0 0 0 0 0 0 0 216806.5144 222663.2195 0 215364.0973 0 200205.0975 0 0 0 0 0 0 0 0 0 0 0 0 0 230924.396 235558.6011 0 0 0 0 0 0 0 0 0 0 0 0 15972.02441 0 0 0 0 0 0 0 0 0 C14420 Fenthion;MPP;4-Methylmercapto-3-methylphenyl dimethyl thiophosphate M+2H Unique InChIKey=PNVJTZOFSHSLTO-UHFFFAOYSA-N 140.0181 110.4 4 140.0213_281.9 2352810.138 0 0 487950.0491 410037.7879 1961392.95 775685.6641 1261410.336 1327156.92 760586.5251 818814.6065 966399.8727 983647.3666 628905.772 1153232.485 1384208.599 473140.1288 1094960.023 587623.3911 775007.8124 947893.4269 739989.1243 1232144.955 1179298.265 1959252.88 852768.1413 1052561.894 805697.2443 2110134.204 648729.4573 1052194.712 508788.7367 689263.864 943792.5869 402337.9134 518868.0452 1144231.941 1119183.383 29929.56883 640430.4342 1384844.14 847312.4856 563039.6543 264437.8489 740376.4258 479804.4376 935736.4779 1537713.159 966400.4645 1456418.574 1714659.692 1030770.083 1186565.212 566452.2635 809033.1629 2010813.13 1083687.912 1299867.267 1128703.608 700927.5877 2951426.523 866656.9923 816503.9836 1507490.886 946568.5901 1090611.575 443519.2341 281807.3898 623144.3485 477731.6721 621253.4879 638025.9931 744935.7836 1406306.485 699031.7505 330929.6735 1092779.194 911537.7654 1610860.877 1297159.126 1786519.027 1113801.78 830682.258 392560.0038 620741.7197 917082.8888 325724.8995 719804.3975 408813.8287 296308.0422 654158.1659 326469.1891 659136.2247 668277.5497 1990574.922 1303633.228 1586826.019 1067692.848 1049099.867 1308120.474 1547128.909 999397.17 404911.4764 524418.4219 381467.1487 405741.5052 920708.0877 893958.3318 312648.1918 878783.6592 1148078.496 1918517.711 1287785.187 1538056.921 1731305.507 738440.3886 664468.7906 944694.1582 752514.3707 865024.3999 1078276.764 648182.5173 441782.7163 516598.6105 921821.7867 899102.1605 530090.5653 517986.328 1132777.934 754291.5052 1516717.459 724163.725 1064629.546 524895.5417 816330.075 625353.7873 547848.4823 932334.3661 439394.6 778273.799 512860.1237 1254001.587 2725707.312 1263396.271 326403.2548 1277087.552 901566.8282 1277204.083 1408031.123 631471.1161 766678.6316 846847.5894 504366.0075 326160.7462 328696.2215 463674.408 1165191.148 1236879.078 1283613.685 471125.3213 499281.7866 301889.1897 1601784.314 1143803 1340079.225 220535.849 845191.278 1044027.031 685965.1729 611650.1191 1564091.409 1303226.502 2110183.598 679931.2892 426792.6565 394179.8259 715926.4122 440841.8601 1400316.046 1386464.654 800941.1385 403529.6502 429585.6604 1879132.298 1348227.249 1373660.794 1070425.583 296345.0666 837469.9803 1309211.452 1340901.16 - - - - - 140.0213 281.9 4 140.0251_113.8 0 1693050.957 956223.6724 1064936.187 8607868.659 8535735.298 1810785.752 4376937.33 5650890.113 8260070.989 7493920.896 6938198.099 7401307.338 7095888.407 3922133.278 8804614.944 4648443.238 2195269.771 4453933.513 3353039.437 5753143.507 10480613.67 3214922.926 2659791.547 8164601.203 8531375.709 4468185.348 5606416.331 7030486.905 4139322.005 4712157.088 4500810.719 7560639.357 4790992.473 5588190.385 6376556.642 5837267.587 5169553.343 2974127.413 3974288.883 4379003.33 9534000.801 8074451.532 5789035.666 8109108.052 8284210.315 1174363.287 875819.1838 1437407.44 1606411.613 1336557.54 1382886.006 3138691.084 3739008.263 7088162.272 4032697.543 4268599.082 4721768.516 5049298.631 5618617.244 2430325.193 3618505.481 6321895.893 4420410.352 6655781.784 3775095.12 4228803.116 5143758.989 5056297.326 5134347.511 3945691.063 5760187.954 2669377.875 2632026.156 5116010.154 9822196.752 5753324.031 3623011.16 5495144.239 7483134.405 4295090.396 4274826.379 7750922.85 9901610.388 5599064.319 9639376.953 6773981.908 5556930.56 4889523.239 10940554.75 4624606.429 7009808.457 9617135.933 10348715.61 1489496.803 1053702.445 1248415.202 879324.81 0 972956.8487 2064571.81 2086613.906 7874883.291 3364842.044 6696974.232 4614690.729 4941326.22 5815783.147 6295574.733 5406067 7336133.063 4229538.159 9825988.511 6732628.355 3426301.301 4454645.996 3789137.146 5106377.905 5776414.786 4922800.468 1872894.804 1664108.612 5339784.216 4802850.047 8327569.962 9282065.074 5287983.795 7015500.394 11686095.92 8872113.001 8564916.34 5948735.755 7501488.322 4504054.173 8440307.977 4869509.438 4580338.744 4939747.77 6454611.143 6292263.353 6897430.314 6424958.496 1169048.803 932301.8327 805020.5382 1540164.134 1601334.197 1632667.847 2070816.45 2066070.39 6615572.092 2331073.93 2888193.386 2615168.705 5841203.438 8698291.275 5976309.782 5665090.487 4333238.407 6659956.505 7651251.737 9350864.61 8095618.694 6790950.537 4864856.607 7410682.812 4581145.495 2196619.714 2197571.814 8916124.991 8533375.102 5228665.248 2624560.726 7396200.779 8095993.496 9868713.95 7344136.221 4863483.43 6415557.19 6107994.013 8133478.547 6646557.196 5751093.268 4802251.009 5428028.022 5395517.785 5566411.743 1762985.136 1697711.622 1825518.53 1449953.536 C06933;C14415;C16551;C16558;C19316 Cyclophosphamide;Cyclophosphamide hydrate;Thiourea;Alcophosphamide;Alcoifosfamide;Allyl chloride M+2H;M+ACN+Na;M+2H;M+2H;M+ACN+Na Multiple NA;InChIKey=UMGDCJDMYOKAJW-UHFFFAOYSA-N;NA;InChIKey=JOAQXFLTMDRBOD-UHFFFAOYSA-N;NA 140.0251 113.8 4;4;4;4;4 140.0277_113.9 0 0 0 0 29895302.86 30438758.87 900307.155 9310095.628 13342071.89 32082699.96 23548591.83 18773768.36 23150556.81 17577527.89 4611072.22 29632378.05 13235540.88 1747798.166 11305538.25 5459121.873 16624322.29 40792356.3 4816779.206 3528064.776 32187195.57 31532531.8 7043407.725 11741313.29 17044082.93 12200435.78 12005372.01 10467520.2 27466379.78 11145744.97 18368797.78 22726676.09 17122188.55 15930211.01 4104665.181 7101227.864 7209455.363 28645389.11 30956298.47 20459570.4 36600177.43 35530491.19 0 0 0 2748209.31 2356911.028 1762821.63 5320573.047 6037369.353 16915962.69 6393833.767 8259991.428 10790807.65 11470769.96 13041125.03 4162010.02 6581444.819 16730332.8 6958137.43 14775370.32 7176406.809 9519842.647 13035933.49 14060169.72 13555221.28 9904914.416 17869502.28 5418120.475 4836732.98 13085924.66 32679442.33 14074753.39 6888853.633 13250405.96 20392360.47 9906246.068 11173694.15 29202200.03 46254161 16189510.96 41431565.63 23677338.9 16666509.91 13833972.66 49268050.17 12311013.73 22283945.46 34068893.17 33096963.13 2769165.932 2163296.544 2764943.346 898948.2977 0 909381.6216 2410177.29 2510025.226 25443799.74 5440723.184 19813049.22 9548593.865 11255729.65 12115007.24 13823846.88 10779591.14 18856345.63 7512860.697 38147640.11 15585837.03 6274219.352 9833027.893 8152474.392 12976553.41 16152766.04 12807200.48 2237236.115 1810352.218 14875664.79 11499863.12 34211334.09 35220158.39 12262439.98 18989079.94 55341201.19 42032609.42 36321358.03 18330225.37 27021097.29 10372006.22 33251200.62 11033133.13 9459446.933 12763737.1 17032043.52 16349445.89 17433233.13 15336456.45 0 865705.2161 946278.225 1742447.305 1807907.186 1744518.254 2344329.181 2410975.951 18603287.38 3109725.68 4165487.945 3378793.662 14576091.17 26811752.86 12514724.1 18469405.84 9229130.114 20060353.18 28040810.91 37337124.39 33562851.77 23136610.04 13864997.27 22788492.55 9595852.303 2425440.516 2211616.283 28074683.89 28042987.51 14311577.69 3725752.223 22770486.74 33201178.49 51534166.66 25499707.93 11781493.97 28263938.08 17548813.24 25568108.4 17150289.02 11811143.83 7574921.27 13605584.79 13647721.55 12660985.43 2040344.357 1879619.645 0 1638864.393 - - - - - 140.0277 113.9 4 140.0381_63.9 4120989.293 2655657.942 0 0 5725122.252 0 413828.7692 0 0 6579078.553 0 4012395.84 627061.0656 4794799.225 0 0 3381850.513 3452369.069 1083234.46 4473674.13 429900.7929 0 0 1582801.595 5075060.865 485798.0734 0 0 2743968.764 0 0 2905824.796 0 16591763.38 0 0 3431023.237 7053998.31 10619548.07 3513832.381 13545504.79 10588313.09 11583396.43 0 3262060.215 462249.4113 2070810.334 2138475.695 1784743.569 1085040.203 1833029.516 1998636.73 0 0 0 0 6280858.826 4243134.298 0 6848629.561 9448000.798 5557783.018 6067783.35 0 287840.8482 302311.1438 0 0 0 0 0 6915082.1 5060210.393 0 4451528.586 0 2592723.977 7474628.341 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2512601.914 0 1282278.68 2239624.243 2059387.409 1660943.215 2314333.959 1712060.401 3603320.623 4867235.442 2057891.553 0 0 5371408.041 0 5595814.986 3847657.362 0 5095928.13 0 12805981.29 0 4559159.342 0 0 0 8806033.989 0 325596.3877 1894394.438 5981561.548 6852785.188 0 0 6009412.147 0 11142909.35 9224951.759 0 3564298.511 3235596.372 0 0 0 0 0 0 0 6450860.412 5646843.902 1061436.642 505625.4722 2616621.365 1702076.447 1211042.987 572051.3872 2863375.93 7402738.245 0 0 0 0 0 0 9201943.761 0 0 0 7696176.221 5157662.678 0 0 0 0 0 440807.841 3902429.555 0 0 0 0 0 0 6478986.514 0 0 0 0 10473307.42 11644964.58 0 8744380.149 4183167.44 0 3755585.147 0 1561966.531 0 1854602.697 C03349 3-Aminopropanesulfonate;3-Amino-1-propanesulfonic acid M+H Unique NA 140.0381 63.9 3 140.0444_51.6 1109164.964 0 0 3256464.61 2847517.613 2943663.943 1179064.821 1192812.843 1417495.366 1590051.019 1554033.19 1335921.875 1255138.23 1689961.91 1323029.047 1522109.499 1568331.964 1350869.748 1284239.977 1456330.988 1701808.965 1849477.868 2001639.766 1520724.315 2615138.34 2661958.982 1315502.111 1440172.555 1518714.947 1267565.979 1371525.11 1538573.031 1551267.413 1426239.856 1452356.618 1209876.957 1813632.04 1485674.016 1244996.537 1447796.527 1259603.25 1628681.858 3021126.032 1615615.063 2533909.942 1818230.377 1781079.355 749719.3697 3395633.037 3084312.706 3392329.928 3486348.685 2727517.466 2656026.591 1352544.574 1305544.243 1353607.501 1231864.181 1281790.912 1629288.893 1300621.337 1418917.182 1777744.784 1315489.243 1282391.405 1218874.156 1115884.859 1554085.147 912103.1599 1257717.228 1407168.356 1226042.545 2249073.738 2137339.422 1312399.987 1471338.373 1329537.503 1255121.234 1216176.628 1972678.589 1206758.734 1177210.576 1679785.624 1054942.159 1496091.632 1122319.387 1143155.366 1243932.354 1668894.98 1842548.134 1819486.107 1589124.2 2757345.431 2682770.995 2772335.647 2900966.881 800557.8385 1237561.072 1706491.431 1672593.406 2777093.56 2803380.65 1228112.7 838790.8248 1315212.736 1137986.228 1261677.417 999270.7283 1158450.125 1204640.548 598370.3407 1344691.097 1263783.924 1632935.819 1531278.71 1362861.835 952614.2804 1448775.294 1413733.114 1400069.306 2746362.567 2515340.761 1946545.883 1705623.619 1505024.345 1868183.97 1308836.251 1639278.367 1365739.192 1368057.197 1862461.981 1799541.923 1804831.217 1725945.102 2119860.567 1267066.098 1610219.367 2379651.697 2027748.792 3128832.236 3464077.622 3334685.049 1652760.977 1485034.352 149113.9376 2008394.005 114730.424 80880.3642 2199754.194 2080607.685 1663726.241 1393798.985 1430737.543 1255865.91 2116850.505 1887500.506 1443894.857 1599540.855 1430593.918 1388387.629 2279014.815 1876017.005 1674848.767 1427614.367 1367603.41 2340794.062 1730742.091 1960510.952 1944032.773 2141769.286 2356451.445 2512219.771 1826718.447 1874469.889 2582515.528 1707967.318 2710456.516 1878300.271 815159.5339 1994768.134 2294641.616 1806414.801 1694296.666 1272261.628 1649271.382 2320465.84 2455155.05 134840.7491 1229614.086 108395.8763 851140.2232 C00581;C07044;C19178 Guanidinoacetate;Guanidinoacetic acid;Glycocyamine;N-Amidinoglycine;Guanidoacetic acid;Hydroxyurea;Hydroxycarbamide;N-Nitroso-N-ethylurea M+Na;M+ACN+Na;M+Na Multiple InChIKey=BPMFZUMJYQTVII-UHFFFAOYSA-N;InChIKey=VSNHCAURESNICA-UHFFFAOYSA-N;NA 140.0444 51.6 4;4;4 140.0557_120.4 0 0 0 0 707158.9935 2222747.646 0 1494098.018 1073542.697 2135775.997 1002905.932 1286860.072 2565721.103 848903.0125 809279.4954 1056351.527 1304606.421 1033887.985 1308803.651 526916.0725 1148461.018 2764220.465 0 954831.169 2087365.275 2359258.653 0 864315.4413 1602860.804 0 1424270.137 0 2207838.363 1345894.865 1719354.297 1079709.009 1313309.057 1411612.643 1037708.8 0 970503.8837 712794.6198 2467199.515 1277829.154 2424490.954 1693103.694 653463.7144 647961.5212 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1401514.449 1591912.401 0 0 1984142.922 934730.5509 0 858370.1581 1692763.878 884310.2725 2189971.719 0 0 0 2188904.887 1604708.214 1423849.554 648132.0733 704736.3693 0 292135.8607 0 0 0 0 0 0 1312759.483 0 0 1245901.212 0 0 1288853.99 1336643.194 0 1453063.517 2662982.752 1945898.791 1208038.262 1215000.653 1485309.746 0 1698741.761 1717339.118 0 0 1531083.349 1527404.296 2084250.635 2132312.846 1448389.249 1906343.83 340904.3225 1286507.296 1514418.336 1868650.057 1959906.347 1310937.988 1558702.505 1031924.877 1057026.468 1274625.705 1423250.628 0 1450730.861 1086922.614 0 0 0 0 343294.516 369524.148 0 0 1791406.735 0 0 0 1344913.491 1550379.309 1379785.581 924416.4975 1477024.855 1302965.022 1010328.874 2307607.52 2874294.264 2375086.758 0 1523868.666 0 0 0 2279715.271 929392.9906 1396125.61 0 883803.2874 1515086.07 1711147.549 1977403.301 1160439.77 2381107.974 1227090.081 1176381.548 1219129.451 1360173.442 0 1008100.938 1057026.866 1301206.964 204771.1954 104088.1639 0 0 - - - - - 140.0557 120.4 4 140.0682_63.7 819044940.3 456867886.9 476143388.7 478249149.6 76763535.91 81910838.5 38974062.02 15707662.34 20978287.37 64845895.75 27231082.12 93852721.76 83083332.48 24770907.43 30179813.53 19189939.36 21754239.22 25707642.32 28601908.01 34504544.21 37197349.58 63425485.93 61441949.47 56896512.47 73416630.43 74699145.67 4085436.177 49936457.28 34891105.42 62095219.45 17104770.16 17189900.1 71428367.04 86279548.35 9775380.579 25480650.59 152681557.5 48133369.53 29333330.16 55142981.1 69200051.06 81680733.41 38190957.4 19885579.03 79214540.42 68708020.51 497787881.7 490582048 412945135.7 499005584 678648917.7 597611261.8 58511155.79 55828457.43 56672591.12 24113176.15 38048435.46 35491165.02 56915724.84 46091690.63 59041576.46 75980033.28 167420377.2 58040525.88 43331288.06 68999911.03 78699062.6 36706334.51 6116526.08 82454889.02 45098561.23 30031188.03 50927345.09 53649308.54 66214510.91 14772842.49 37364614.81 54565027.59 74451292.95 75428856.95 50210219.1 16597846.47 169441563.5 38210400.83 18536770.21 28315835.95 34854101.58 15913480.13 58425154.1 30854657.98 30986288.81 30343655.11 85718608.19 80581988.22 523465288.2 572791255.1 488831226.4 557047120 595120483.9 622876743.6 59205378.98 56626468.96 47003510.82 30474866.88 69667664.69 124905439.5 71057357.21 37720104.82 83091713.57 17533557.46 99114235.73 15334670.19 76157375.05 32018731.5 30841279.18 39049169.62 24203367.71 32654041.53 27027940.68 24901084.69 51060320.91 53112648.04 46957606.75 65228179.61 39757440.2 27772123.64 54163076.47 37627714.82 64481103.77 147077794.2 29367055.03 39056395.17 48279325.92 44746315.29 42366578.77 30641901.84 21542588.95 22394568 71182785.77 36105486.96 86913221.97 81033606.88 481638084.3 524462473 576204095.7 397277160.5 472262666 449270781.8 48912378.13 49556718.94 58834738.02 45327834.02 34657870.6 35221374.81 49354490.6 29374721.72 51437585.43 64678638.13 48155117.64 51125906.24 57312410.62 39929101.24 36290184.61 28223702.89 24339719.46 65930251.25 37621738.37 52841269.85 48238557.57 26488489.92 28317239.01 55627641.69 32317769.03 31772417.17 112832563.3 91539334.74 31608664.75 32865838.56 38346803.05 27464859.74 131222764 43658731.05 35663538.78 68127364.5 32508185.07 72769259.17 76217480.55 406783163.6 420608264.4 353813628.3 912238620.9 C00583;C02457;C02912;C02917 Propane-12-diol;12-Propanediol;Propylene glycol;Propane-13-diol;13-Propanediol;Trimethylene glycol;(R)-Propane-12-diol;(R)-12-Propanediol;(R)-Propylene glycol;(S)-Propane-12-diol;(S)-12-Propanediol;(S)-Propylene glycol M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple InChIKey=DNIAPMSPPWPWGF-UHFFFAOYSA-N;NA;NA;InChIKey=DNIAPMSPPWPWGF-VKHMYHEASA-N 140.0682 63.7 4;4;4;4 140.0722_26.3 1645920.659 1797175.558 2689336.184 0 5632584.143 5204503.103 1365689.111 1963993.799 5669282.901 2036639.133 2521544.575 860409.725 978504.0852 2335560.751 2787768.863 3453621.822 3181236.468 3363575.873 1750997.196 1702909.255 3490623.361 2577416.446 3812303.762 1661890.722 4855609.573 4917595.813 13060117.58 2825321.233 1780737.515 0 2015404.799 3708281.686 3982399.369 2464104.067 2694987.342 4717317.515 2885924.621 4245461.781 2562566.12 2535071.552 3425162.924 4503418.092 4854293.004 3001329.855 4353487.796 5086352.254 1708329.184 1375327.889 1699116.71 2552719.62 10555775.93 9748333.682 4772796.874 4549396.376 1770273.979 2424889.343 1874740.384 2136455.058 2966789.744 2493910.554 2470199.264 2476577.403 2277445.76 3739845.197 1594368.526 1524522.873 2706429.747 1746808.242 9995806.965 4357898.168 2071485.246 2446427.932 3945613.161 3834784.767 2230102.477 3086679.957 2310932.128 2193498.262 1934888.185 1835892.246 2487087.688 2159940.878 2284017.483 3000456.86 2305568.081 0 1684619.834 3393508.897 3562427.508 2966626.18 2822094.23 2076779.106 4222787.876 4303957.903 8065566.293 8500339.384 1871575.538 2031414.764 2995745.473 3563918.202 3626221.437 3499118.072 1688517.14 3484137.804 2412805.392 3025903.848 2983691.242 2467341.775 2662886.728 13475618.72 1886912.379 2031056.226 2438779.721 2167806.652 2024285.558 2279753.974 2839219.195 1121852.109 0 2490818.841 3560250.818 3580885.322 2702864.815 2649146.634 3102372.458 2948638.732 2830571.995 2004506.03 3211597.097 0 3097451.111 3193893.044 2667083.461 3212023.666 3727458.953 2887621.453 3286858.446 4023667.579 4369471.015 6061886.8 3379895.188 3795254.254 3476297.774 3000443.607 1819985.107 2401189.874 2472937.375 2270403.923 2872833.791 2890861.296 2520127.723 2704168.192 2565433.43 2597345.502 2977814.114 2654920.922 7892726.531 0 2338901.715 2273788.413 2978019.579 2814880.17 11685952.3 5591305.053 3284413.298 2658943.853 2609515.21 2786311.221 2719779.893 3276114.014 3436368.049 2964846.411 3042964.009 0 3373814.877 3296100.709 3168747.66 2293032.798 3205697.034 2669447.341 2392177.826 2444983.231 2880174.39 10767879.38 3274559.844 2936252.007 2869402.026 2311589.194 2511495.24 3081599.604 2213867.079 C00831 Pantetheine;(R)-Pantetheine M+2H Unique InChIKey=ZNXZGRMVNNHPCA-UHFFFAOYSA-N 140.0722 26.3 4 140.0819_18.2 0 0 0 0 0 0 167763.2909 0 137896.5477 0 175118.8028 0 217584.4641 0 0 0 200086.078 143883.117 912167.5283 171339.4879 0 0 749434.0406 1058216.504 0 0 143392.3489 0 142988.9176 0 178032.7633 0 0 0 0 204320.3049 2438901.358 638939.7103 151144.2812 545764.4855 0 0 199196.0851 0 161249.6968 3268166.809 744848.2636 0 410626.9872 0 0 0 0 0 0 0 0 0 0 1666325.593 18738.47415 360166.0116 905489.2521 0 0 41501.72088 0 1811049.685 70859.35829 1355044.692 0 1992914.043 0 0 0 73627.79871 1595131.173 0 0 0 0 868093.4817 0 1118529.538 854158.6896 39861.55551 0 0 0 0 0 0 47695.32922 557250.3989 0 0 0 1058262.324 0 0 123259.4648 712206.9407 0 647042.7968 0 0 0 0 0 4404793.565 545282.1946 670999.6301 286667.4259 133613.8413 169339.8799 712864.6496 131146.7221 2300726.157 152559.0072 0 0 125400.2449 141338.1478 144789.9712 499044.5155 421265.9 447065.6087 133407.364 151886.5343 0 194281.1986 163450.0278 0 540643.0174 642719.0225 688385.28 374566.7092 134799.3359 0 1305072.454 230248.9293 281128.3008 0 811295.3681 573605.1257 515386.259 954623.2326 1148489.197 0 0 0 1688487.309 0 2527139.48 0 0 0 0 0 0 2025290.908 42367.94283 0 0 0 0 0 947098.9396 0 0 0 0 460227.926 0 0 0 0 0 0 1277114.256 0 0 0 0 0 0 0 0 0 0 0 C01279;C01929 4-Amino-5-hydroxymethyl-2-methylpyrimidine;Toxopyrimidine;4-Amino-2-methyl-5-pyrimidinemethanol;L-Histidinal M+H;M+H Multiple NA;NA 140.0819 18.2 3;3 140.107_18.9 1829205.029 2177286.958 1320047.171 0 3580088.858 3590337.019 2410969.393 666717.1879 668538.8801 1880876.322 6407569.952 2293596.27 1176205.814 1456211.266 641808.0035 638506.5289 634214.5753 1133072.402 995480.9428 601391.7876 617240.7289 1279188.591 1260624.463 630853.5586 3467960.361 3196037.823 3035117.781 704249.8189 654921.119 695066.8391 647527.686 52945693.81 773745.3492 682095.6381 624617.5413 630912.0047 1143985.569 1348795.169 625354.1449 625364.099 1452488.067 716570.0763 650690.3512 5186955.81 3122570.149 3421236.714 1160535.864 1355020.045 1722752.561 1771992.8 1519359.982 2164529.996 8599310.147 8878789.554 0 1697310.604 1532592.035 0 0 4042883.411 0 0 0 0 0 0 0 0 0 0 0 0 8858153.814 7000531.145 0 0 0 35228903.44 0 0 0 0 19640768.22 0 10229659.59 0 0 0 0 0 21183672.46 2865040.994 7677364.842 7678478.861 0 0 1279972.236 2928149.192 0 0 7311996.324 7409178.213 15226020.26 0 4099338.664 1043325.945 0 4189963.726 0 0 0 0 0 2307516.96 0 0 0 0 0 0 6794192.443 6640210.292 21550641.25 15673873.11 0 2929042.27 0 8406994.19 7764897.307 0 0 0 0 0 7860946.614 0 1587600.015 0 29513629.3 0 7588540.138 7026766.295 0 0 2380723.628 2455473.095 1214120.169 1505471.827 4735962.413 4670773.904 6299969.331 0 2283218.709 0 0 3981298.315 0 0 35876445.64 0 2240956.529 0 2457678.779 16761628.86 0 1728022.195 21836322.78 4710799.775 4762595.729 3057708.996 2937392.039 0 0 0 0 0 0 0 0 11193473.61 0 0 0 0 0 5400746.061 5646512.366 0 0 2334521.33 1978670.231 C00783;C10400;C16697 Tropinone;3-Tropanone;Supinidine;1-Indolizidinone;1-Ketooctahydroindolizine M+H;M+H;M+H Multiple NA;NA;NA 140.107 18.9 3;3;3 140.5261_114.1 0 0 0 0 30387201.02 30956760.72 838432.6749 9580651.597 13544094.62 31590288.8 23824532.82 19006488.3 22820483.4 18413070.96 5240627.488 29531162.52 13670635.66 2239338.77 11661823.97 5899690.352 16496786.93 42682256.9 5072503.062 4034935.569 31634141.68 32749901.04 7031008.082 12484978.89 17329494.23 13617516.94 12512406.96 10833040.14 27452894.13 11316555.11 18726473.46 23312941.15 17513160.34 15966112.84 4305144.559 7520211.935 7270403.846 28697687.5 31404450.21 20662944.26 36721728.18 35281603.81 0 0 0 2431694.47 1974221.13 1984745.584 5546211.132 5951333.457 16467492.23 6737379.948 8142088.105 11874252.45 11327380.56 13401043.21 3917744.435 7167328.317 18448444.63 7892592.293 15436219.7 7930498.913 10357478.39 13327972.72 14711953.09 14241343.26 11016438.08 18676818.24 5375417.892 4651550.981 13529453.02 32213507.26 14446186.65 7220223.349 13928422.67 21380419.56 10069216.11 12095417.84 29563877.67 47199700.42 16773994.18 41843302.89 23748517.56 17585224.1 14463241.57 49303431.31 12352201.21 22894599.71 34980583.22 32288699.41 2141856.053 1987884.257 2269214.86 1272958.965 1271839.758 1345059.295 2824202.368 2964090.182 25935138.41 6061963.922 20026241.88 10652825.86 12124861.19 12676245.04 14510183.98 11575985.42 19483039.46 8652748.231 37907305.37 16268560.85 6974325.472 10178217.13 9127646.891 13667693.08 16393767.72 13909773.56 2601380.36 2310722.234 15699747.61 12032783.16 34344227.68 36207249.8 13229933.39 19707540.91 56385601.86 43017057.98 37173908.18 18477116.24 27552817.2 11209381.44 33264481.66 11449705.48 10161236.67 13496502.38 17809256.27 17091742.16 17755738.52 15776422.04 1336946.133 1298577.588 1241990.594 2023063.524 2112011.67 2111565.098 2754803.418 2817663.465 19712832 3498508.513 4648421.156 4046692.58 14367692.4 26850066.71 13323195.68 19520434.92 10003018.37 20550977.06 28603143.45 37352802.76 34386507.94 23185677.34 14518869.5 23632393.61 10546691.32 2822595.514 2607516.075 28617598.84 28732387.78 14935319.04 4261980.125 23028453.68 33273078.96 52853260.47 25695078.47 12130817.36 29039430.54 17935754.42 25865132.47 17499041.38 12082108.22 8292191.538 14568993.53 13988768.83 13662607.74 2461327.624 2225356.835 2271535.106 1846719.772 - - - - - 140.5261 114.1 4 140.5294_114 0 0 0 324398.3522 2457850.025 2630419.976 0 808011.0561 1215237.043 2833675.251 1969146.211 1484858.341 2266758.953 1178827.041 773462.0759 2318261.583 1371762.023 464586.1388 723644.3376 381102.7271 1444230.062 3651933.941 333743.4376 791655.1284 2671498.759 2440357.953 371875.7995 535169.8484 886874.6609 880905.7017 835898.9469 635961.5306 2384874.247 761992.3632 1677387.663 1729528.138 1491114.95 1229422.467 469045.1566 376668.7864 488292.6308 2254105.893 2635462.259 1430275.643 2581607.685 2503098.111 0 0 0 0 0 0 0 616862.8683 854621.9405 0 0 1613625.922 1763699.587 1185758.178 0 0 0 0 0 903336.3524 1654060.35 1007145.57 2089890.811 1088435.221 0 1184150.807 0 428169.2048 0 2763105.97 622885.9196 1077421.403 779897.3649 1245991.697 541031.534 0 1944377.766 2499637.302 1649751.539 2552739.007 1286512.287 892384.6518 640720.9642 2667337.618 793212.5328 1043301.243 1862539.077 1764843.749 0 0 0 0 0 0 427759.7761 0 2112541.375 801806.1248 1362208.774 872615.6868 1144883.876 1192289.027 1208810.107 741765.9285 1526292.439 689167.3609 3149038.893 1296652.709 734079.505 735856.6629 594778.2601 1007686.075 1099952.557 1047239.262 466155.7813 0 1255902.074 738213.8498 2730069.375 2536604.283 912201.151 1540239.022 4759054.748 3533754.74 2568453.47 1105033.804 2058692.309 764999.3673 2768012.222 845325.8796 779702.0649 1139056.741 1197191.95 1308754.065 1422686.789 1188759.318 0 0 0 0 0 0 0 136819.8632 1186194.014 0 0 871628.0436 1072763.437 1866430.542 1059943.885 1450066.793 1217587.792 1489243.642 2159677.216 3394909.628 2755277.52 1550465.279 858416.5562 1541429.473 654898.3823 0 599956.6865 2106316.489 2223233.44 938329.7875 0 1536690.061 2935213.112 3991869.697 1737163.511 815560.5588 3248616.35 1310965.186 1531439.217 1317084.735 689762.8741 850487.2313 883588.6205 809862.1357 715608.4354 0 0 0 0 - - - - - 140.5294 114 4 140.5435_114.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1156301.499 1085055.512 1615562.563 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1299188.975 936121.2335 1962575.351 1123398.889 1152736.408 1128161.113 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2204679.489 2022649.695 2454118.423 2448198.117 2657010.505 2616861.386 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2686864.789 2337550.201 2908972.969 0 - - - - - 140.5435 114.6 4 140.5476_104.7 0 0 0 0 2135099.779 1555640.107 0 0 0 2653109.898 2914744.334 2763198.424 1035446.739 1834801.48 0 1944918.501 0 2146960.322 0 0 507969.0826 2316362.646 0 706804.5974 1518484.512 3036475.93 0 1506136.384 1104992.499 2165342.908 0 1792361.802 1458784.446 1455253.808 2625718.073 3233479.241 6624186.451 1065463.687 0 1481662.548 0 3726822.588 637200.2645 3164724.62 436566.5824 1678317.189 0 0 0 0 0 0 0 0 0 0 0 0 0 945159.3131 0 0 2215130.034 0 0 0 1051889.886 1077733.195 1076734.596 1595331.735 0 2559102.907 0 0 1566703.554 1851986.765 1251920.619 849903.3539 1047519.675 1981973.14 987565.8813 0 2829269.365 3872272.509 0 6415827.896 1770243.661 0 1616871.931 3216960.762 1295437.852 1508507.124 1903903.94 1788152.067 0 0 0 0 0 0 406779.9041 322703.0211 3594419.161 404379.9843 2666134.375 1142941.769 1587552.44 1393343.78 1921256.238 3483188.937 864917.5962 1254155.866 2380114.475 643658.2136 1293443.523 1274980.68 1324238.33 1474130.695 1192920.754 1212447.101 373348.7911 284944.6842 1110411.773 789971.7295 2260410.69 2012547.269 1185032.232 957476.8942 5703327.22 2856029.725 2676682.131 1618230.871 3096960.291 1517342.533 5517662.167 1572218.126 766931.3615 1325274.795 1430155.463 1353060.768 712553.5249 1214597.194 0 0 0 0 0 0 240516.8556 236809.2167 2402563.56 439831.0579 291183.4167 306401.6874 1349328.764 2596372.767 1476060.678 1547229.245 1550521.384 3252231.012 343688.3752 2083536.722 1934922.091 1932741.862 1932796.157 2756261.602 1473731.072 317765.2373 310201.3481 353481.9459 3217609.134 1329134.431 408231.1157 2531959.264 3855371.451 5388603.879 1015485.007 1091865.172 353138.2023 2295075.171 7740915.293 2859135.644 1531910.541 3619607.17 1353618.358 1090256.447 1165551.977 0 0 0 0 - - - - - 140.5476 104.7 4 140.7377_95.9 0 0 0 0 265823.0908 145986.7327 0 46848.4256 432370.4944 774941.0122 761391.9989 734230.4424 610297.4381 469281.9744 468780.5312 808180.1667 533846.9984 0 0 522996.973 541053.9518 567726.4756 659576.8656 506899.6708 673791.0225 642008.9194 298093.0446 373150.2581 945386.494 0 730023.5792 291795.6034 642481.4048 649632.511 283809.1526 743072.9221 650594.3246 707185.8992 147700.2679 472458.4709 450531.1896 1041165.989 801623.2871 412016.9825 338202.8872 371537.1889 0 0 0 0 1025514.511 1006822.068 332146.1874 345573.3528 842321.9291 0 334359.3619 0 0 405639.1291 0 0 0 0 320732.7588 0 0 497201.0024 225661.2124 340922.3676 275907.5251 317344.7765 377610.2978 399792.4396 346775.203 453648.6052 547397.2252 246733.694 233943.1006 786875.1789 272474.8306 1079955.929 416457.6249 486430.7526 252748.7839 0 295348.2438 324153.9295 312953.1525 654936.5464 282397.0861 508721.986 589228.1278 403337.7595 897892.5213 871502.5208 0 0 77854.15174 233804.2682 153785.6331 231816.8154 227006.1012 0 672129.4987 205394.4779 151428.9719 3902023.936 1608301.75 520840.4323 470964.281 0 814681.3662 605988.9185 290294.8077 220870.9687 259560.2698 401271.3765 574394.9119 205812.1071 230637.1092 196994.0233 636644.2224 348930.7177 383297.364 1046522.247 766042.6958 505092.1248 1590617.712 1079889.114 777901.3843 595027.6652 603330.7279 207030.6049 1613987.89 345053.7541 577340.876 579360.7927 335312.9245 79433.32934 188559.4542 361711.0516 46655.21462 0 0 0 0 0 192210.2893 166480.9229 111793.1354 0 171681.688 0 411441.4458 617813.4142 334126.5131 775115.6928 310367.6691 484316.0199 1785324.443 585533.2639 0 0 0 751079.7162 335351.4806 196977.5336 147822.7436 213462.762 1185177.711 536432.9796 227900.9818 704536.893 1035727.225 742592.2718 654098.1744 410023.7034 772518.5776 719475.6149 919277.4922 609420.4266 279527.5388 101938.1474 754379.7619 295189.538 295274.1926 0 0 0 0 - - - - - 140.7377 95.9 4 140.8712_48.1 1354027.392 0 4880904.497 0 0 0 2315924.634 594746.1722 527093.9841 1653007.601 955564.2678 2493124.235 1882623.122 3692025.197 765158.4939 3078314.179 3420819.502 420411.0401 1766445.698 606610.0656 1771678.662 1863466.185 346514.9713 873624.617 0 0 858013.8445 290665.483 3244051.621 0 1244964.02 378106.4311 993461.4137 506156.3158 927465.2751 5650409.624 7780769.867 794472.1779 744306.4966 7128889.85 973299.0673 1742709.344 5115792.452 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150538454.9 148279187.9 147245117.5 174825306.8 175752977.6 173327610.6 175067460.2 158433016.1 170606344.1 194368264 206475996.9 193238210.2 183962139 183600203.7 173113995.7 172671170.9 124421200.2 118871243.7 189044161.4 186335017.4 179010616.1 141580621 174806039.7 194171034.2 230302793.8 184169472.4 159134490.4 178548842.5 177719468.2 192801624 177652286.9 180671997.1 174744499.6 186280660.5 156644796.2 153666977.2 112697860.3 114665088.8 104913634.5 161140650.9 C13827 Chloroform M+Na Unique InChIKey=HEDRZPFGACZZDS-UHFFFAOYSA-N 140.9035 58.8 4 140.9513_292.1 14706236.31 11183136.57 8341610.994 13645580.3 11619092.13 10782513.55 14733214.75 15147074.83 16007328.04 9601311.953 21727866.55 38218130.55 11956219.28 20377561.5 10058453.14 21818672.94 23759446.32 28212246.83 23122395.42 36783132.03 21975059.15 40050787.16 32328602.87 49801092.04 47547492.28 6163881.248 19262288.93 10100298.72 7762579.743 24848057.27 38891963.59 39641674.75 28011725.51 15383010.82 14759315.26 10845653.65 14790468.4 51308740.32 19122620.07 11644777.73 14702926.87 15183597.19 9738414.367 7580041.633 9203095.682 10680470.04 8731190.264 27566209.84 15693178.77 17480448.63 15799558.69 38956116 42149355.52 15363723.64 35535706.79 14996303.48 23125595.04 20006147.21 18198990.27 15064870.52 14711427.05 14743485.96 38074321.65 48453353.86 11446477.24 26234808.36 12784564.19 14552370.83 15885079.18 40964755.03 13302858.12 36162372 13323979.05 12713871.7 9077848.342 10574106.89 14262570.82 12000401.84 10194993.38 18020511.83 32769607.92 27261171.73 9300749.944 11123005.89 51334089.72 28721999.73 16854892.14 10703022.37 11129194.64 23917728.97 9233973.975 9605898.847 23189200.2 10847849.52 10024045.83 9704231.45 15623100.8 14566392.78 20952587.96 17255994.42 12410413.99 13015966.74 32790850.89 26679040.33 9766338.945 37965889.48 49314738.84 25724947.29 11514796.44 9324865.632 36167406.01 33655751.08 33356347.41 32873813.79 11627633.67 11451637.38 11683734.08 9342343.677 18693117.41 10897700.37 11847278.21 11701872.81 10120399.61 11672754.56 11042139.74 42755709.58 10746177.53 26737884.56 17303246.8 10530613.62 10769289.18 9963874.425 15998471.51 15668178.03 36473966.86 12428260.8 21528792.85 39880187.48 14962502.74 11717068.44 8625711.833 29519857.45 14581183.99 10134207.7 14973033.54 22082725.77 10280252.44 10670561.88 23616057.19 14748014.27 73398742.77 12242860.95 14760447.96 48416612.54 14321259.94 13708928.7 19945614.1 36091008.26 25832553.69 14314373.58 14212953.73 19904133.16 27774991.85 49293264.45 19304290.86 11898879.21 12892433.43 12749177.61 11863844.28 26838027.69 20248352.89 9779942.419 11344517.92 14246337.11 11641943.11 15816447.84 16429998.13 13154645.21 9811436.914 12790146.61 31737039.83 17413423.37 36973308.52 8651796.801 34781234.8 16996137.99 9166630.775 13592095.7 11170343.62 4890591.116 8747614.077 - - - - - 140.9513 292.1 4 140.9617_144.3 902916.2058 3377778.024 3307063.358 756048.116 3575589.933 3085147.329 3068652.299 3234152.501 2547761.967 2348275.348 2288276.499 3331399.091 1964553.825 2687920.985 2659205.088 2811303.344 3450719.29 2936442.827 3726061.79 3223303.686 2924956.582 2684003.476 3722011.281 4363396.923 2861012.657 2959261.004 3547048.81 2381116.21 3263932.96 3433048.012 3752940.138 2636365.313 4806786.503 2102902.007 2574985.886 2869107.99 3949034.424 2467282.374 2619183.688 2685398.547 3816061.343 3501351.072 3601431.568 2671374.517 3372192.341 3071407.486 841074.1234 1101830.473 624279.9854 2038340.514 1169222.282 892201.856 3032643.567 3014372.864 3439303.493 2747213.357 2718666.973 3835487.335 3845693.949 3996528.968 3409902.889 3397349.766 4370774.01 3194000.478 3245845.9 3683144.28 2996278.767 2984001.019 4227173.552 3652663.645 3576956.982 3248929.607 3041221.546 2307720.561 3334865.43 3733011.435 3371759.331 3276321.168 3049659.243 2422052.109 2742167.845 3851229.018 2534336.679 3375019.106 2849066.575 3556361.6 1474510.316 2555790.574 2216722.406 2856246.383 3346633.044 3057680.03 3094644.787 1189319.876 1689810.086 1273668.576 1909913.453 2293796.138 1851579.335 1190740.092 2650166.067 2708954.468 3621568.587 1856879.476 3528439.586 3803737.908 3554254.05 3227436.092 3033173.404 2718578.661 2613130.515 1444051.563 3771940.485 3046878.74 2298291.836 2357822.668 3058275.243 4294488.52 2917340.132 3288816.663 1594845.555 937155.2196 3538584.543 2587816.944 3828259.37 3957829.156 3381776.758 3440754.964 3627123.285 3019977.867 2931555.269 2028796.604 2319722.292 2219581.481 4999791.05 2984307.264 2585326.528 3597495.94 2474382.954 2567353.67 3504120.262 3527170.224 1572493.142 1847922.34 1503037.992 1433184.253 535298.6931 467919.8189 3020196.29 3181247.194 3287709.083 1272368.17 3098398.964 3217966.3 3017614.388 3686800.575 3346396.611 4239420.491 3486323.4 2740129.206 2907536.713 2659147.2 1960771.117 3225476.44 3351762.332 3659356.126 2569362.047 2807701.396 2581054.084 4415786.695 3774858.975 2668382.971 2413946.086 4103471.066 2587059.579 3690386.073 2712737.854 2408567.651 3886623.768 3457523.499 1656186.987 4239451.526 4166673.652 2633436.609 2974438.468 2411270.329 3390883.861 2028479.786 1437131.703 947255.2022 2186507.19 - - - - - 140.9617 144.3 4 140.9617_291.5 3110234.502 2112101.482 2082383.443 1119422.076 2727512.979 2258202.489 2537707.103 2612162.761 2683069.06 1867509.922 1939597.603 2666518.178 2131072.718 2460727.431 2634002.444 2423816.612 2492998.826 1928736.173 2693609.916 2732796.296 1985893.124 2604476.915 1445833.744 2868226.188 2208797.199 2188525.838 2218812.63 1653128.917 2358495.557 2399081.607 1610558.263 2840177.388 2143738.034 1448611.42 1501379.867 1716131.905 2120668.155 2577292.214 2719155.544 2014486.545 1869139.671 1927194.177 2293990.611 2533228.652 2092651.714 1654452.077 1003401.365 1373433.439 1389409.261 1727319.386 1123577.764 1615318.52 2587964.296 1960667.467 1473791.714 2048459.805 2213114.701 2215117.057 2178140.969 2007896.147 1425519.999 3162931.262 3118034.093 3753753.928 1729843.973 2419807.681 2632282.239 2896200.719 2348546.093 3731770.399 1861505.407 2889295.244 1960074.348 1998101.308 1310687.834 2092807.671 2605493.553 1876730.939 1888846.602 2093995.335 2632270.483 2407881.175 2539550.802 2099639.408 2020147.533 2873166.318 2363080.187 1986895.45 2095146.663 2192586.362 2080669.566 2192352.32 1533941.844 2385746.605 1435339.774 1348895.046 1700475.129 1732415.446 1493078.067 1584613.872 1960358.03 1976344.731 3411460.314 1741236.554 2087152.636 2844352.57 3500940.681 3333045.745 2745385.378 1768578.021 2527554.607 2513502.56 2981480.895 2665834.946 1813561.353 1933861.35 1977213.745 2077327.685 2819253.335 2111728.356 2012512.221 1986696.006 2486087.183 2453033.221 1572330.05 2640456.573 2224862.059 1896573.797 2363547.236 1969146.484 1905842.228 2079694.563 2717909.082 1856189.042 3039881.103 2050803.618 2065351.441 1350332.926 1983618.467 2474198.894 2345957.336 2361606.964 1876849.809 1598685.932 1161351.669 1660219.983 996901.5008 726673.3789 2281309.443 1666918.717 3300515.371 2327824.839 2091863.817 2584718.574 2077509.946 2120081.015 2992323.445 3811925.939 2832865.596 2598263.754 2038860.087 2291922.727 1561748.158 1753315.423 2005978.811 1417736.539 2128441.013 2242098.908 2035500.337 2921160.218 2363390.389 2260178.085 2138407.031 2044761.493 1753613.197 2394941.478 2096146.273 2342542.307 2976881.133 2197040.644 1876381.009 1989875.519 3335135.097 2264842.162 2291387.91 2110769.316 2203914.908 1415331.624 1362097.12 2177444.388 1716204.976 - - - - - 140.9617 291.5 4 140.9618_14.1 1468223.413 782101.5905 555425.9922 544087.0598 696044.594 766041.6412 685812.0268 713879.5463 780337.3218 794717.6855 762964.9056 729270.1421 751203.2738 732508.3718 719031.8499 644770.5969 539930.6757 724812.2389 698618.7182 660052.6554 612372.0795 633844.822 689993.6965 681714.8016 522719.515 488021.437 664373.1575 627138.8838 525585.378 515445.6044 625783.4789 508140.9216 682767.4946 544156.5952 680661.87 708583.8779 637722.3486 575077.4542 637153.1835 603280.9436 638109.2663 415084.5782 610751.4141 651288.0857 586990.5612 497650.0117 482066.4341 464352.6619 486023.8728 470419.5522 486215.9931 601841.1986 629048.1971 657233.9525 758211.886 690224.9527 820230.3282 847880.768 605364.6495 794759.3081 766585.0369 843857.5657 902382.5642 863853.1777 946298.4481 786872.572 683702.623 716458.0103 461281.4 595706.3707 622773.7055 591541.6524 638287.485 728543.5471 758154.4646 505548.8511 636813.7926 552060.1821 461368.0878 660915.9607 635136.3469 651442.5416 481472.2448 661018.2078 535524.3018 710455.4368 651339.5536 662778.6367 570881.0635 420980.1004 685694.5898 424900.3147 571458.6116 336547.3088 598542.6172 395989.5678 537956.3758 614732.9194 551610.8811 612215.407 637622.5523 391478.6285 474193.3919 653478.0195 615118.1237 627173.4257 495523.4171 477506.6392 851479.5736 628795.9406 624039.5047 717365.973 789321.9758 566249.8706 653810.9373 832591.899 760681.6469 696479.566 537081.775 619525.7108 791401.1805 694804.3561 781094.6162 615692.0496 708983.3879 524000.3508 738425.5791 576639.358 580546.9555 678152.7456 656545.7654 642954.548 723366.6638 571220.7628 681332.0088 696740.9984 636877.0615 533602.6815 631250.1374 495940.4835 491477.3421 685335.1925 667125.1997 558567.8427 480882.7937 738470.7674 365915.3927 507560.2263 605611.7864 416896.8209 507848.3463 681500.2373 536037.5883 507189.0122 668178.0758 680313.8875 723212.6023 642795.9712 694588.9223 657374.0287 795292.7215 890551.1436 693008.7784 689838.5556 659589.1203 637794.9673 763146.5716 613418.1214 543049.5613 710476.6159 768524.6605 476951.3184 634612.0997 790881.5054 691522.5671 792986.4069 582190.0717 537426.2543 687216.122 687129.415 732204.8355 498538.1876 752299.6226 721837.4843 673463.1354 436080.7334 568325.5402 542064.6245 465192.14 618980.4625 627102.465 - - - - - 140.9618 14.1 4 140.9755_276.9 875907.8246 711942.1784 1072527.839 357436.4178 1444360.546 1118754.072 1617646.507 1284863.408 1762619.788 933925.6286 1525208.542 979424.5031 1189697.421 1484538.158 1286825.399 938398.4013 1233292.311 790916.6141 1144701.272 1471881.889 784412.1847 1105938.853 1055059.856 1125791.651 1011409.235 1265958.337 1096331.065 769216.9847 886843.7964 1180491.699 697048.9545 1149976.755 1247666.318 854387.0492 835216.6831 789891.2601 1390164.646 1137994.103 1162959.169 1370602.45 1230564.858 1110871.699 750824.3066 672859.5859 767158.315 1179870.97 0 449238.0147 627090.0134 477950.3024 307428.4822 296713.5283 902039.6048 967759.4874 1274363.129 755201.948 952710.7892 1067312.965 1278208.344 951729.3005 966209.7505 1407013.659 1573940.662 2113679.038 1390883.654 1362871.878 959343.0772 1878879.418 1003437.504 1011175.627 1124143.578 1716887.453 1085790.571 1370908.093 1132214.202 1186684.609 1323380.671 777649.7967 477109.8538 595350.1123 1023082.949 1245522.148 876885.7634 1020815.066 940892.0438 1331892.13 1625549.728 1074395.627 1346479.552 1006779.199 987549.0383 1053633.445 1374817.014 1167877.228 548227.4132 147478.1911 1031021.049 354938.4783 294576.4076 196370.935 1079438.853 1177270.995 1451491.242 898490.9992 1260449.659 1400168.215 1563255.785 1899293.048 1399394.623 853333.1453 1385320.16 1162559.279 1035765.233 1042928.198 457052.9815 662642.0019 985999.8263 1341781.531 596400.9 1074634.705 972100.415 1243897.547 857487.921 1217658.028 1436364.788 1667078.385 1281921.05 1497675.839 1041454.064 568105.8743 824373.5978 1152099.962 1620380.417 1157404.691 1537704.352 1127926.049 1420421.652 1615801.478 1208663.083 1326900.149 1102758.719 1077009.68 623643.598 131586.462 230995.7491 185876.7368 0 0 1088228.174 1324611.051 1323843.053 1196725.581 1148564.952 1855849.903 1821894.372 1044753.88 1204480.643 1145491.329 1104677.686 937550.8869 1187416.977 1235427.435 1266057.153 984863.128 1386230.001 992316.2139 1176722.142 1041299.523 904145.0331 1280307.14 1008036.088 876342.8682 753564.8682 1151678.974 1139949.259 1075607.631 1456624.609 1369711.524 1655373.565 1082227.836 1548863.076 1006979.989 1306383.147 758156.5306 1088324.887 1016964.365 973386.4205 95751.28379 55408.15124 225576.7428 1020981.05 C03572;C03585;C04522;C07089;C16266 2-Chloro-ciscis-muconate;3-Chloro-ciscis-muconate;(2E4Z)-3-Chlorohexa-24-dienedioate;2-Chloro-25-dihydro-5-oxofuran-2-acetate;5-Chloro-25-dihydro-2-oxofuran-5-acetate;2-Chloro-5-oxo-25-dihydrofuran-2-acetate;(2R)-2-Chloro-25-dihydro-5-oxofuran-2-acetate;()-4-Chloromuconolactone;5-Chloro-2-hydroxymuconic semialdehyde;3-Chloro-2-hydroxymuconic semialdehyde M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple NA;NA;NA;NA;NA 140.9755 276.9 4;4;4;4;4 140.9756_107.5 716461.9437 794355.9306 853913.913 121902.5906 741941.8688 804215.1954 1836674.949 1474841.779 1070007.707 1178132.16 1077878.733 777276.8125 730646.3765 720866.0417 825880.75 2701214.978 857200.5011 876900.7969 1651830.219 1594928.134 1641586.046 708994.3099 1236344.085 916006.3999 1473538.434 721920.8572 1330195.683 1145036.482 1070930.639 915756.6212 867388.4747 679004.6304 952720.122 1912525.497 2468682.998 1079074.673 1000664.894 1625755.072 1523498.17 1226541.52 1254518.233 1410965.373 1480994.328 481794.3562 854299.3215 2132382.706 0 721069.3616 217405.1016 36032.34922 555574.9873 0 1422824.621 1401417.113 979853.4177 1571275.892 1498059.603 1116648.476 1655992.37 1456106.692 2165941.409 2643513.568 1501147.876 2094220.106 1802929.83 1791737.507 2231677.326 1808488.136 1569614.842 985264.4836 1555380.677 1383654.21 1519567.084 1410636.338 1060157.3 831660.6532 1078660.585 715838.9128 1024750.708 961886.805 529014.501 553506.0995 536169.021 794339.5245 940804.3118 734087.0381 765443.2782 1039893.41 1162281.966 655987.9897 957002.791 1608728.784 1135827.727 619281.7549 314269.9345 265018.1919 448527.8239 212337.4855 566965.9572 431248.7103 1309184.518 1214801.604 892786.1163 1060730.332 1154467.132 945657.6255 954345.9217 1645265.366 1588632.076 485960.9736 1169631.121 613976.0144 1697087.433 1307376.424 648462.8055 538738.4383 831206.2428 789173.8553 1910907.662 762918.9101 1000913.301 929844.3755 1156698.23 961998.5479 1852368.299 1693376.019 1428229.129 1001179.695 2893426.475 2014038.683 1119657.678 785615.9035 2108977.207 1087634.932 2098493.408 905499.4389 1421338.303 834956.6119 1867605.084 1428670.233 955651.5271 843830.6362 351683.9062 243518.9465 305705.1907 724294.2937 237168.5453 0 813239.5534 1004706.121 2332125.03 903816.3976 835944.0637 1017070.433 1439691.08 1606096.884 1110508.571 2376944.538 543160.0161 1587648.728 1384991.482 908751.77 2043808.339 1294637.502 1045663.961 1121032.453 809019.8639 949623.3393 1037436.303 817911.4423 1758704.853 500159.0115 616589.9459 1288922.822 2445966.422 2090210.905 1198636.781 723500.9676 1681023.601 1233483.098 1385122.325 1228934.863 598450.2058 804630.8692 1212920.604 757890.0529 806404.7995 568595.3366 393407.2301 542386.8197 487685.4239 C03572;C03585;C04522;C07089;C16266 2-Chloro-ciscis-muconate;3-Chloro-ciscis-muconate;(2E4Z)-3-Chlorohexa-24-dienedioate;2-Chloro-25-dihydro-5-oxofuran-2-acetate;5-Chloro-25-dihydro-2-oxofuran-5-acetate;2-Chloro-5-oxo-25-dihydrofuran-2-acetate;(2R)-2-Chloro-25-dihydro-5-oxofuran-2-acetate;()-4-Chloromuconolactone;5-Chloro-2-hydroxymuconic semialdehyde;3-Chloro-2-hydroxymuconic semialdehyde M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple NA;NA;NA;NA;NA 140.9756 107.5 4;4;4;4;4 140.9855_111.1 316118.756 0 326816.6741 331851.4117 768477.3151 411583.6825 431451.0542 296339.6009 488006.3681 395551.1972 732804.2626 731587.0879 649490.5613 372508.5641 263479.8822 626519.3542 868438.7519 221907.2504 763649.1267 296036.9729 189148.1412 904075.6916 265053.6542 313920.5391 963536.2871 343042.3828 328290.2363 298926.5301 526244.8954 718379.2635 290360.6 273081.2237 542195.5605 251447.9226 408295.6851 554153.0291 630775.6011 514396.0317 332146.7105 113480.8928 279000.3919 470939.9373 1017006.688 0 741250.6606 1185994.882 0 0 0 265333.8643 0 0 569940.1508 1034369.341 349104.1577 564307.2151 983284.7967 410427.1278 469476.9512 358114.8988 880131.5011 543209.5726 633347.8682 485678.7835 422534.1046 865505.3259 636875.9812 456961.261 439654.77 519270.4967 516258.6803 518674.9282 977967.919 1109713.652 438432.233 281645.8536 241451.4112 354215.6492 324223.5997 0 337094.4691 275566.1128 444661.7668 503232.3557 287691.1059 1295640.681 375325.6458 346090.2823 344757.0736 385676.8021 275153.7961 252469.1719 248999.2258 334649.9099 179013.2299 0 83481.61591 176805.3816 105287.2245 0 421611.6992 545714.0996 993997.3162 403896.1354 701142.5494 452561.1739 453026.3747 568765.5062 478362.7484 1091054.618 739103.3141 331462.0603 0 0 343211.5703 302746.5149 0 639403.9545 335941.2991 393004.7812 489459.2876 529126.1908 323541.2321 362245.6628 218114.7989 1109325.043 314231.0088 1018343.285 135505.2753 353498.5774 549192.7601 301712.3139 220661.506 369246.7797 173613.4627 478228.085 263221.6893 559180.7834 875519.0521 391782.6376 347537.524 396269.1183 280403.7722 214586.6526 198428.9425 293815.351 562841.6719 708665.3503 349666.7456 444366.4835 1012141.635 447192.4754 402703.3774 472267.3832 646648.5521 332700.1889 322025.675 618627.8753 475926.8244 594198.9531 759462.3991 270528.0547 317502.6843 0 235133.4417 0 345986.7178 473929.6029 445258.8856 454632.3826 0 0 348475.2126 147789.7047 213155.1161 440139.6605 675122.1362 345973.3052 320106.1216 343274.2646 722001.7863 382140.3872 297552.7721 262702.9268 735101.4753 200168.6539 245445.037 205616.7983 1202864.898 315373.3649 444279.146 C14179 Sulfoacetate;Sulfoacetic acid M+H Unique NA 140.9855 111.1 3 140.9912_246.5 3263901.059 2854095.983 3094029.747 483063.5919 3095660.761 5591669.403 4626560.017 2764339.013 4871564.63 2090177.765 4765749.169 2140667.455 4472899.387 1516689.705 5159853.18 2737555.675 5928747.314 3764162.283 2948522.075 934573.1263 4078055.212 3122735.222 2967687.688 5158066.057 4209315.024 4382995.951 3260381.813 3801757.262 3868747.552 3453739.024 6386057.313 3295984.889 3878688.235 5750635.346 2889795.045 4531215.198 2834915.603 1355940.255 3985590.585 5668439.444 5249761.437 3181402.279 1915440.537 6418749.608 5033895.668 3600232.176 1378129.813 4964053.215 2343756.349 1135328.718 1593487.177 1865926.389 2347017.756 3740120.561 2560237.184 2178021.432 6336525.27 3680404.672 3681744.01 5392449.633 3849420.884 3262791.2 2390635.555 2029555.96 3312896.327 4858540.473 7215501.632 5358129.097 2418614.485 2635740.195 4265127.318 315163.5413 5230631.278 5139912.824 5327363.013 5025323.491 6631420.813 3196845.799 2082863.348 1388186.259 4397404.483 4668863.237 4711710.121 4163397.654 3350834.956 0 2304332.866 5386950.175 5368338.295 3359854.877 5527449.046 3776374.893 5299635.751 5668361.578 1550181.071 876130.2937 1283257.949 906469.9561 506116.0111 574152.0855 1578169.338 4428840.725 4128531.627 3500830.447 1920709.02 5834104.274 5043793.062 836019.9068 4257690.776 1897966.034 5985621.886 4565716.394 2157179.322 3002083.11 3805514.331 4005135.021 3870900.376 4833369.741 3094876.093 3148919.996 4813338.595 4702801.716 4234770.128 6055426.2 2817527.089 6193579.672 5414341.002 6016354.408 4953480.056 3799211.347 2895620.978 3253052.015 5270560.409 5031477.504 7564119.192 4651483.318 5323491.746 2691028.065 3318264.434 6299088.576 4899868.972 4146379.574 281019.6865 1089674.561 1000452.223 547692.1283 730682.9215 0 4673108.04 5784980.374 4868526.212 5432131.714 5119708.03 7699705.575 7776973.683 4449111.579 4240636.58 6645267.638 5174439.933 4924576.092 3664507.715 4139187.904 1028306.178 2519704.69 2190023.02 5840453.005 4879665.825 5399022.246 0 5973727.207 4648994.775 4096697.146 4156163.098 3655894.687 4614400.79 3171862.462 5221983.861 5163217.338 0 4554227.762 5399691.846 3578194.265 4729011.839 4336146.807 2467068.969 4465554.076 4525150.429 1184537.236 498485.2897 1663878.051 4348799.617 - - - - - 140.9912 246.5 4 140.9913_124.6 4163833.205 3356956.274 1004841.553 567504.5661 3365760.635 4106783.614 3783380.369 4965309.543 3396017.716 3116550.491 3242136.418 1745644.181 3962862.634 2989928.092 3312067.444 3938094.757 3613899.899 3768266.204 5445043.395 4658264.323 3201728.363 2588200.466 4042427.812 4978798.769 3089123.089 2443698.561 3551054.971 4614808.596 3122194.53 2817346.217 5540116.069 3332473.557 3441092.018 4762998.486 3247699.858 2902276.165 2391994.888 2327101.524 5278914.375 3738857.532 4154481.149 2260070.406 2210963.57 3640862.798 3463675.949 1740380.041 634635.1366 843443.118 596668.3779 687731.0911 408796.6883 663526.5759 3349615.983 5376531.014 4510987.582 4418600.957 4037865.137 4776016.218 3865474.2 3939487.71 4067305.658 6822492.633 5600966.352 4156914.721 2466563.86 4638259.594 4708809.105 3007012.182 4511822.079 3949711.167 4303595.015 4943209.267 4187843.412 3123394.776 2223051.014 2330832.207 2370058.618 2759616.356 2967079.803 3125440.539 3352185.629 2662697.803 2576966.364 2303068.242 3449161.832 2998004.085 4107481.549 3635828.058 2713828.636 2556787.849 2304766.534 1715912.017 3232825.748 2493867.262 1882177.322 399987.3713 1333091.057 2768849.98 609338.6188 1050406.337 5629486.915 4173260.562 2864495.56 3716773.03 3567306.26 3893031.818 3984513.079 4283939.58 2504140.175 2297648.769 2253105.9 3834392.936 2399137.4 3110667.909 2030766.739 3540983.221 2226767.939 3515569.362 4875674.761 2587016.206 3434874.615 4670840.769 2645259.121 3941521.038 2078003.572 3308184.764 3579058.978 2507566.918 1422270.358 6364353.388 1707338.111 3446964.678 2203136.199 4004318.91 3376371.63 3265904.719 2888337.808 2880813.361 3412218.139 3680472.998 3939817.792 5212307.809 1743333.307 1786249.672 907053.8796 1420563.347 921973.8725 595089.5296 5298974.425 4052163.515 3244606.168 4377357.775 3776724.061 3518638.212 3394088.291 2893790.384 6209258.888 3509305.559 4101457.118 2998080.133 4099206.649 3514069.333 3681090.534 1825132.512 3728073.662 2489329.825 3450965.448 2498147.22 3864325.228 2155117.82 1502995.577 4570989.358 2873144.884 3251900.108 2084187.381 2001412.969 3772710.113 3906969.087 2999964.119 5162734.761 2360476.341 4062616.443 3270079.414 3729592.158 2510911.119 3447828.281 3224043.487 1126452.637 802290.3799 1514230.565 3376876.021 - - - - - 140.9913 124.6 4 140.9913_16.2 441169.3582 378517.2033 383203.5449 292579.4332 405342.1462 415577.6806 319694.222 405350.1697 456269.4209 425373.5989 422186.2982 280219.0317 433903.1551 364680.8281 351304.462 442990.0043 280204.3221 344331.1135 369302.9824 380521.0506 469019.9608 414250.8088 332614.9251 375588.9919 392406.0649 414856.2421 383333.9253 337544.6436 327940.9529 444011.3179 499581.8083 271668.7482 357130.4625 372779.126 428559.5623 378672.6569 413748.3425 390317.9717 434198.0156 368125.5466 438728.5692 369983.9696 447814.0812 441607.3028 297193.8984 331991.4391 292235.4294 339388.6913 284615.1932 389175.7753 321325.7111 311914.4324 441421.9869 382199.8435 440977.4096 365235.6653 390521.3587 458809.3517 452283.4893 392513.2845 367483.7 361307.0245 441539.6351 676399.5719 384681.1512 396045.0433 288768.3756 354402.2019 420893.675 421655.3532 329098.2977 461525.9558 366890.2559 428992.9015 321671.1401 367144.0523 300920.8287 375373.6457 340009.8078 372025.4413 359160.7396 315491.2849 313987.8737 350785.1698 328444.7286 407899.1844 418060.8679 383054.8887 347976.933 425796.1655 347405.7467 328015.4716 418478.8515 401643.3059 316579.8922 380120.6209 344129.5186 408966.2821 367016.9893 353698.019 359829.9445 417679.8747 332028.3514 401121.3261 398973.045 414953.497 417368.8215 347051.774 348797.9984 435716.4855 439796.3549 368001.9912 363865.804 302885.2014 245594.3465 310912.5376 342724.2555 472881.75 390116.6066 333018.5747 438494.3324 433945.2724 461256.4159 334741.6753 417206.5815 443018.4038 364182.4517 436772.7238 432326.6022 289439.4228 418649.585 396490.5867 381586.886 342756.3306 478040.9816 230329.2422 256824.3372 368592.0226 438301.8822 406707.2302 428411.9565 411865.3428 356629.9006 349470.8282 347815.9803 341691.2964 367948.8696 362953.3805 431084.0163 430422.5815 412671.4091 396377.0318 403823.0711 406620.1888 350980.2348 449124.0544 422796.669 304209.2776 379020.1558 367730.8846 265515.8749 363129.6918 458273.0123 419842.4739 400049.2951 260674.9699 334188.6238 459237.204 387719.6087 411245.246 410487.6413 367642.1946 161126.7144 357957.8913 425421.0372 374489.8438 420684.1381 441645.6023 400187.8509 421361.9574 376365.8681 346868.0835 280603.1426 383398.0208 365478.3731 360604.343 416310.5473 306192.1573 378791.1291 330500.3322 414625.0817 - - - - - 140.9913 16.2 4 140.9957_105.1 1629752.24 2459567.955 767027.3183 511062.0075 1391267.63 2974577.176 1955187.549 1878622.265 2145388.774 2053354.014 2452303.323 3023026.267 2844627.452 2351243.995 2007785.951 3612722.17 2091816.17 3661386.132 4236235.017 2967698.583 1584915.89 2957002.696 2016146.181 2142801.524 3213140.996 2499482.309 1533483.192 2294582.17 1816024.183 3553803.597 1820895.799 2054391.949 1594260.944 2263354.904 3099415.527 2435092.727 1610963.194 1056593.184 2957341.998 2499905.07 2282458.365 2459281.764 3050763.098 2050340.665 1679638.354 1426142.235 462443.8731 1079802.557 955729 331338.7421 310191.6327 0 1767230.518 2463695.156 2837915.697 1556965.551 3759310.89 3503695.816 3259310.085 2307334.451 2415112.506 2772784.832 3860606.396 2769446.157 2850174.166 3065235.911 3346897.921 3105774.518 3560513.545 2581574.825 2778769.592 2005373.01 1191400.505 2181341.925 2126152.794 2436057.282 2249885.414 2216983.102 2538779.736 1391915.459 1815654.999 3031581.78 2492838.378 3052361.197 1665570.058 1844697.568 2687391.168 2634139.783 1682320.949 1138461.349 2573456.148 2941722.399 1633037.835 1403899.7 1024306.193 451898.0469 476528.6486 1141903.148 660601.7379 613879.3215 3066975.249 1466962.47 1541610.569 2889713.151 1709635.171 1858275.787 2370998.276 3483575.523 2626592.072 2166767.121 1991662.312 2288499.983 1920408.089 2646730.425 3112325.59 2231373.766 2153801.904 2836789.452 2582105.037 2754959.626 1970929.289 1776771.214 2461948.852 1366594.005 2599615.206 3034179.362 1951505.477 2534265.125 1823602.179 3586212.559 2880906.33 2831071.95 1839694.588 1856159.886 4589381.806 1584588.086 2330834.803 1892113.812 1621357.683 2266204.73 1816519.629 2758300.4 1191227.588 1255696.791 317708.9464 943024.2953 1195246.442 761049.9476 1456452.988 1809605.53 1897545.433 1218480.013 2701562.674 2387095.143 2631720.463 3835395.835 2176242.391 2322626.113 2067283.425 2910973.334 1783318.228 6005754.64 1760493.082 1792562.935 1581138.83 2345366.486 1786366.602 1401648.751 1613434.64 1612509.066 1934225.191 3178598.388 1894578.365 2026566.69 2637030.3 3004255.533 1496889.877 2573719.104 3317448.943 3262672.437 3475722.363 2200359.937 2936974.486 2266673.496 2774628.793 1888152.293 1940275.613 1021526.624 1066947.807 847862.5855 1364543.865 C00227;C05682 Acetyl phosphate;Phosphonoacetate;Phosphonoacetic acid;Fosfonet M+H;M+H Multiple InChIKey=LIPOUNRJVLNBCD-UHFFFAOYSA-N;InChIKey=XUYJLQHKOGNDPB-UHFFFAOYSA-N 140.9957 105.1 3;3 140.9957_289.6 2592756.69 225736.2871 1351092.15 495719.3945 1987434.748 1400024.544 2186665.201 1794011.857 1673553.724 1752499.638 1930323.46 2186542.789 2006316.508 2395568.341 2418215.859 2321287.273 2611759.367 1792120.298 2678377.829 1441032.147 1447186.296 2272387.203 2334775.399 2600633.593 1373425.705 1974522.17 1669489.568 1737165.447 1098844.196 1715119.218 2783031.274 2919404.833 1926915.962 2110540.163 1210329.698 1229055.525 1653314.053 2378724.495 2537619.866 1702238.665 720790.2679 2903386.448 2542861.158 2878492.705 2259099.307 1731402.181 368356.1774 1142839.683 855696.6716 406832.6146 215014.4187 780136.7144 2214698.385 1626567.722 1393655.795 1948176.816 1330732.389 1576536.485 1500054.193 1510827.134 1803775.579 2335957.367 1559487.16 1937689.783 1952050.481 2127890.451 2773393.486 3131705.532 1463086.185 3245088.434 1396601.014 3094850.558 1565696.146 1708732.82 1497963.073 1460430.804 2533397.318 1554317.237 1826732.265 1729664.272 3155919.792 3528854.266 2743413.912 2019608.866 2508286.951 3145839.861 2662189.955 2092536.344 1832561.954 2111026.393 1956842.921 1968906.378 2102134.22 2111418.383 1161079.342 495628.9116 549490.8979 510748.5474 526953.5953 0 1075239.297 1817978.691 2896831.088 1754225.408 1766455.906 2905012.77 3931120.419 1482769.571 1869668.849 1811358.064 2823804.218 1624558.216 1732555.399 3125405.914 2105015.733 2094285.79 2039809.353 1972551.032 2227533.011 1947021.678 1483790.47 1820687.804 1680251.905 2256740.752 1896629.562 1455437.885 2022670.716 2753327.783 2354911.694 1999216.851 1812755.37 1936767.043 2554783.975 2135990.847 1996746.117 1773071.461 2094932.818 3066113.357 1818022.164 2585026.2 1740216.488 1912920.47 1164349.49 602693.5642 832316.4596 280371.9214 679537.5285 236119.4677 1650183.315 1813141.767 3204327.372 1804125.671 2254090.307 2885792.75 2676066.232 1733395.41 2313434.816 3802542.903 2884070.393 2199061.799 1706851.701 2004303.213 1675446.981 1859740.427 1571942.606 1958445.652 1506087.505 1701255.252 1949668.907 3075383.051 2379762.553 2232818.385 1763854.046 1589533.292 1952552.036 2198832.96 2519387.107 2155967.287 3045795.297 1911733.785 2204082.511 1530672.741 1255786.535 1967490.049 1955332.875 2232079.712 1903047.201 366984.6617 0 397830.6257 1319275.213 C00227;C05682 Acetyl phosphate;Phosphonoacetate;Phosphonoacetic acid;Fosfonet M+H;M+H Multiple InChIKey=LIPOUNRJVLNBCD-UHFFFAOYSA-N;InChIKey=XUYJLQHKOGNDPB-UHFFFAOYSA-N 140.9957 289.6 3;3 140.9958_14.5 1056551.127 872117.9095 647106.5764 780217.0512 789615.4602 939210.2841 1007446.646 919780.3947 750136.7412 763804.9276 918992.8238 1013709.531 949047.3839 859520.5432 904532.3561 968913.4519 896026.4019 987665.6786 991393.4515 959338.5617 678755.7478 998471.2269 851277.4266 812276.0233 1013562.568 829925.0854 884153.1738 805199.5039 854400.3902 1017627.916 782737.7178 928849.0791 987305.1796 892803.2648 869544.173 879142.929 926929.4535 801249.7165 1018700.306 794566.9826 953873.2969 818918.5621 869265.3201 965983.2987 824279.2571 576989.2135 833677.6661 831729.1504 753441.2103 891478.461 718943.3025 993269.4048 912122.4682 945616.0255 803482.5723 964343.7418 931424.0606 1073344.793 1098119.335 889748.5264 830584.4003 1032887.798 1136729.382 829788.0525 990391.357 891767.0242 863374.4267 914785.6286 944406.1547 862872.7818 831558.4365 871246.1711 835223.4421 850212.4771 837985.1979 917399.6718 756767.4749 880831.5981 892685.8037 701740.3845 747379.961 893046.2369 796424.5112 825998.8094 958836.4822 951308.919 987260.5003 962307.1862 605536.8768 835275.8097 923313.9536 1044317.645 795732.8985 851921.8259 687910.2974 684997.2174 818043.9993 760872.1069 767662.4035 665881.7238 856725.1089 793155.0714 683173.0746 946500.4579 756872.1858 833532.8741 881795.3406 1034572.143 1017471.132 1148796.945 1082579.547 983505.3823 1002809.047 892811.0432 1067244.139 668054.7997 993017.1564 854344.9906 856200.0214 763932.8556 815247.7195 900254.8285 910238.1026 700735.1465 917127.2228 1022232.065 884913.5044 802503.9953 997871.3451 1040430.923 805922.8056 842176.4617 1052830.504 918840.6296 798602.8978 735382.2228 899843.8753 963306.3899 679837.0813 843692.9172 860792.5363 1027316.958 892579.6428 894415.5353 672324.0499 814662.6631 668191.6805 814948.8048 719665.823 835126.0755 753365.5883 886148.0317 867075.4012 704167.2708 966773.4583 935020.2807 903352.0266 1006676.764 907536.097 927251.3581 938585.4863 1061856.173 859161.9818 926226.5714 966852.678 926517.7832 1045218.757 873740.3173 883332.8786 912293.4015 858030.7238 874864.604 745965.8298 1000135.747 858443.934 847819.6147 806148.1242 916598.5197 837269.762 1034628.027 892781.8936 823988.0954 941740.6506 935478.8046 954361.9414 851898.7981 839658.3959 898087.3988 779257.7718 522941.9496 679602.1766 C00227;C05682 Acetyl phosphate;Phosphonoacetate;Phosphonoacetic acid;Fosfonet M+H;M+H Multiple InChIKey=LIPOUNRJVLNBCD-UHFFFAOYSA-N;InChIKey=XUYJLQHKOGNDPB-UHFFFAOYSA-N 140.9958 14.5 3;3 141.0065_114.7 12677401.08 65082586.09 65410604.22 93227203.33 211336641.7 436500789.7 68813126.08 353286581 289377444 438203772.8 451134251.3 376270044.2 460965555.4 344982599.7 235588323 502775980.2 372130666.6 200540439.8 318984404.6 160289019.5 319151935.8 361891565.4 210176438.7 127728262.1 524670526.4 448421701.8 297849233.4 315005859.1 248716245.6 438484147.4 350386100.7 320934655.4 517967016 217625683.8 433753520.4 338164208.5 313701485.1 187288260.9 253012154.6 226082289.4 298846703.7 529229161.5 409416731.9 426068090.1 291326692.7 542534128.8 137224359 129046309.2 158749147.5 63524554.25 38805955.03 45566068.19 135673151.8 131871139.7 320288597.2 177194684.1 211976044.6 242479947 273369005.7 287578555.3 126639665.8 210747761 398638728.2 381725508.5 278492554.2 192282950.3 223016249.7 329769796.2 333003913.2 328360966.9 224134027.6 378411157.8 120848916.3 135629806.9 297154605.6 558831216.1 309511368.4 184774780.2 325731610.6 397615566.5 220543613.8 269224931.3 480484650.3 652441603 396570842.2 796095782.6 474914225.3 380512506.4 272124528.9 668921992.5 310927478.1 446418603.3 566272073.3 484375377.9 51754116.39 49806259.35 65332623.41 26541679.25 37944757.89 34604941.3 69066621.53 69758759.59 485336443.7 195771924.2 437560747.1 244778579.6 285614441.4 408888542.7 453680347.5 316494706.5 401659391.4 188789406.6 474851453 382724740.8 211847607.2 297040421.8 254723106.7 301350863.6 420103612.5 309735032.1 77010294.58 64207747.23 348812280 284521453.3 551611193.9 562360540.8 283385664.1 396095896.8 710862726.2 604425578.7 612923919.3 396829448.6 598168685 284189383.7 551034695.6 254572237.2 305639973.4 303756845 417460753.2 382383639.7 306044789.1 297793703.8 38336832.49 38301229.8 32479000.41 62473184.03 60372732.04 67354071.7 83580288.71 87993449.7 441127112 136026168.2 157398195.4 148045323.7 388460585.3 493136652 315877146.9 416797360 246029527.1 440767917.6 555532497.8 614978109.1 499510101.8 392035236.6 349001431.5 442050752.1 319059994.1 80164468.45 80364854.21 554382417.2 529239713.5 294063941.2 116207353.1 433826115.9 498792185.9 621746874.2 431723165.9 283886604.4 439848695.7 407537534.4 400212712.4 397409874.9 282108041.9 236271023.4 421735084 314687394.9 298588412.1 84121878.97 78652077.58 74997916.84 67079607.93 C02740 Photinus luciferin;(S)-45-Dihydro-2-(6-hydroxy-13-benzothiazol-2-yl)thiazole-4-carboxylic acid;(S)-45-Dihydro-2-(6-hydroxy-2-benzothiazolyl)-4-thiazolecarboxylic acid;Firefly luciferin M+2H Unique InChIKey=FZWLAAWBMGSTSO-UHFFFAOYSA-N 141.0065 114.7 4 141.0139_161.3 740255.8141 838018.6256 408251.5076 655011.0069 972986.9901 1341785.235 645471.3735 941089.6704 1063988.015 1424096.15 1561804.272 1013743.857 1281313.617 1065541.339 1739169.205 1297646.614 1508853.655 572054.0406 1598547.342 1659475.668 1810892.282 1926271.838 1777933.734 1168483.124 824711.3039 1525734.53 1563178.205 2048803.292 1975339.76 2334473.29 2156184.128 1776599.856 1087926.548 0 0 1974716.317 1543698.382 1402978.223 1153584.143 1471275.437 1167581.749 1935456.377 1450392.806 1443499.794 1200550.25 1223517.372 2402582.881 2308941.132 588184.4253 2242237.955 2274764.741 2648043.898 1400091.85 1737381.877 1471932.244 1223973.044 261727.0106 1049743.504 1626293.862 1464670.945 1779793.331 1118048.89 1703378.244 885218.9348 1506288.2 1862672.769 1700501.533 1773231.963 1443293.182 1497212.264 1639830.193 1394603.554 1088354.627 1011972.338 1309022.192 1084209.438 888318.5475 945144.5847 758293.1022 1222238.141 1699531.763 1460412.439 993738.3741 1927399.549 1199735.852 1806478.713 1356847.313 1519867.737 1366271.644 1429056.919 1449658.16 1326373.189 1486915.964 1299539.337 2172418.408 1158584.825 997584.8555 1479777.919 120476.956 912645.6706 739243.2275 1192468.896 1492295.524 1439856.458 1599333.9 1531765.506 1118197.65 1715683.613 855928.0262 1411640.699 1078738.336 793872.636 1568755.97 1042083.91 1408580.163 1283604.904 1578228.659 1196108.926 1276371.135 1069547.964 1386788.369 1443334.184 1452500.934 1526579.777 2083670.13 1234770.817 1546775.201 1239393.815 1534752.129 1756591.281 1140836.397 1270039.563 2010742.655 1756962.752 1704508.065 1443376.856 1507999.012 1574863.707 1426036.611 1381858.288 1039492.76 1032858.487 2391326.594 2601571.294 2886345.936 2271440.044 2072532.509 1138645.662 1163016.402 1552716.263 1676576.842 1546991.373 1410895.401 1310561.356 1489224.313 1413490.594 1641264.918 1296975.555 1008444.377 1441136.913 1296963.597 1709854.782 0 0 0 0 1267641.623 1331533.752 880665.2996 1004703.648 1035827.231 705633.4605 765995.3146 1433919.717 1477792.868 2248766.882 1243508.041 1917012.647 1666267.815 1442313.14 1319957.222 1566924.257 1339028.762 374571.9683 569745.1519 1050702.857 1301387.901 2969226.107 1070631.356 1650108.344 1243349.404 - - - - - 141.0139 161.3 4 141.0266_114.3 0 0 0 0 3208028.443 2670986.843 588426.7953 902726.2474 1337036.703 3240776.64 2412733.973 1998541.705 2325243.753 1800723.698 0 2986757.144 1290833.635 593695.9657 1070012.37 605712.4966 1825275.107 3544590.485 441479.6824 522369.8074 3603963.183 2665095.056 442100.8009 1403777.131 1750410.701 1044892.276 1191349.805 1263659.026 2641994.421 1130760.038 1926634.578 2179329.74 1640382.237 1380746.907 593435.8929 712376.0438 676302.6309 2943368.435 3266704.518 1872940.335 3720633.689 3530149.854 0 0 182734.5325 395758.6161 176620.2699 925790.053 0 0 704789.7105 0 1662281.533 1636756.888 1179902.431 1217147.631 0 0 1888314.013 3007887.673 1600001.488 0 704136.3917 951978.19 918654.4101 786544.985 731890.0072 1313625.561 723249.9226 0 1140227.819 3077951.781 1024078.739 588208.475 671789.1991 1766138.876 1253761.364 1571412.574 2301662.109 3994774.32 984343.0909 2761239.105 1677757.728 1098198.397 1006762.4 4221660.56 1421431.828 1521185.772 2908535.743 2956860.988 2445286.373 589892.2592 0 769972.896 629855.4781 446931.1723 360742.562 438827.4001 2147325.001 536782.4596 1740340.204 855231.7756 1171351.798 1314682.082 1743496.978 1171187.647 1821897.891 1052014.31 2692686.053 1441869.779 872014.0015 1088562.52 0 1222094.945 1313854.755 1338192.513 514192.2832 504744.4289 1452387.214 1117882.583 3021949.468 2884231.039 1010686.157 1576246.955 5814973.618 3847410.856 3493666.624 1527047.806 2362087.116 881163.6634 3018756.929 1009763.304 839148.3379 1210350.963 1713742.542 1347187.194 1706963.441 1248874.793 733665.4103 0 0 0 385532.5374 0 333213.6359 413703.0756 1685018.44 0 555197.1147 800646.8742 1428128.19 2318614.116 938226.8188 1399800.957 821710.8512 1701869.205 2844104.787 3830673.645 3721711.427 2193560.225 1303021.671 2201375.332 878849.0781 275237.6727 949150.0978 2507724.881 2623009.294 1441020.558 481887.6775 1979945.041 3053572.47 5722831.171 2513352.804 860813.4399 3317476.81 1288403.878 2296146.726 1454405.608 749473.1516 620926.7848 1064917.529 1398443.334 1029580.963 788395.259 0 0 296809.7922 C10899;C19286 Allophanic acid methyl ester;Allophanic acid methyl ester;1-(Methoxycarbonyl)urea;N-Nitrososarcosine M+Na;M+Na Multiple NA;NA 141.0266 114.3 4;4 141.0324_158.4 0 0 770633.0728 987906.9841 0 0 0 1293147.251 606871.3582 0 338626.9 898825.8305 689837.93 0 0 691942.9193 0 0 0 0 1026192.495 607853.5442 432999.0774 1508089.104 0 879805.8148 611770.0145 635382.7706 779130.9433 1197373.303 1320883 0 0 0 0 2407688.817 928295.548 1082999.858 0 0 763246.2651 803242.6638 922202.3123 603470.1287 0 4397233.02 1075806.099 1091298.276 1702595.83 1454726.407 0 0 0 0 0 0 0 0 0 1322780.801 0 1130619.508 844740.5989 2319109.441 390750.8501 0 0 0 525010.1781 0 0 873469.4236 0 0 1020305.543 1419591.149 0 0 2851831.991 0 0 0 0 654397.7852 0 0 0 562262.3564 0 765802.5792 0 607832.886 1714010.243 0 574486.975 453264.0752 1384560.549 317407.2624 775143.4486 491964.7091 0 0 978189.2967 0 0 578047.3599 0 0 755485.61 0 588617.6259 0 0 898628.3722 0 0 0 931529.4339 0 2603590.638 0 0 1313019.043 0 0 2961969.922 0 2018488.88 0 0 571998.4236 0 765423.2696 0 868404.8014 0 807212.5584 0 1984862.411 0 0 0 686924.8123 1069322.882 729560.0794 1333836.183 0 1213248.466 0 0 750933.9759 0 0 0 905081.5758 2361861.987 1585594.312 926784.9428 0 639395.9422 749921.9284 1745212.843 1229148.535 347843.3249 1876852.694 0 443070.0812 0 0 1783799.984 0 0 0 1236107.134 0 479095.1558 513100.258 0 0 547866.4569 563497.5394 346170.6641 358185.3777 2307476.806 1303889.061 0 0 0 567913.6526 1986676.843 938305.2269 C06452 (S)-2-Hydroxypropylphosphonate M+H Unique NA 141.0324 158.4 3 141.0371_111.4 0 0 0 0 0 0 0 0 1309807.643 1027726.124 0 0 1930546.125 0 0 1048349.938 1320977.016 0 0 0 0 1735194.962 0 0 0 1419326.761 1553365.197 0 1071684.174 0 0 0 1153343.476 0 0 0 990435.3016 0 0 0 1072115.787 1125988.222 1955438.801 0 1591665.808 1010945.386 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1437819.322 0 0 0 0 2030364.144 0 2100698.188 0 0 0 0 0 0 915346.4782 0 703493.6599 997344.1431 0 0 0 1735900.589 1105341.556 993169.9725 1547259.98 0 1003878.377 971671.4433 948493.203 0 885023.7225 702936.8741 0 0 0 0 0 0 0 314948.7026 242832.202 1278403.703 642202.4039 1292749.96 734818.632 746610.1014 1352960.647 1714943.029 1001434.614 1209340.81 0 2116459.119 0 559027.6772 1163322.811 834895.3282 1050249.78 1322840.502 1246500.683 143584.5906 183652.8286 1122337.787 938391.2359 2159519.722 2076215.295 1081876.007 1370767.561 1796386.872 1666714.014 2367790.412 1337339.217 1927829.284 660960.3317 1782085.391 713673.1768 1111075.112 817755.6051 1435172.333 1133236.709 851076.2659 1098221.615 0 0 0 0 0 0 133500.445 216326.4883 1410346.745 595930.1596 469249.453 526039.0734 1366083.445 1746885.033 1337566.116 1457245.099 1302779.811 1230448.719 1977602.364 2216612.77 1460310.966 0 1327978.6 0 1181332.674 434199.7511 225823.2968 2014833.765 1877806.256 0 0 1118802.868 1338620.792 1671206.5 1400074.472 852965.4874 2339538.125 1553227.141 929064.4732 1194995.833 842830.4565 602915.8871 1468659.665 945795.6814 855334.5997 242928.7859 0 0 450059.6976 C17216 2-Oxo-6-methylthiohexanoic acid;6-(Methylthio)-2-oxo-hexanoic acid M+H-2H2O Unique NA 141.0371 111.4 4 141.051_119.9 17438208.88 90100554.26 67146703.17 68183939.7 346550109.8 349432080.4 127403775.1 226763598.1 266535975.1 349272882.3 322160195.3 301606814.6 304678414.6 302383179.8 208507983.3 444457631.1 331716707.4 173321278.8 260117785.4 187420489 261701413.8 397599942 165293566.5 169720838 332662822.8 326038502.6 202646384.5 279849422.6 333607077.6 358106745.1 320392171.9 243651092.3 321335886.7 225318855.3 257267164.8 293464094.1 251122836.6 252822827.3 162789755.1 199053799.2 195005628.5 360979503.3 427830603.2 361117243.9 397054669.6 339524723.7 77227951.58 70483156.89 79397781.94 68714752.56 57841563.95 57744169.3 140312941.7 148037843.9 349771061.1 212013837.1 265354291.5 279935746.7 273847067.3 289097817.2 125541086.7 190096290.5 336912088.3 195710906.6 288386138.6 174126851.5 197805461.6 241389364.6 253214187.7 232289262.5 190017006.7 271616278.9 113289813 104347918.2 219304023.7 359050802.4 266942543.6 189788220.5 283548537.1 398264924.5 277380851.9 295363896.2 451240846.2 459926068.4 257757177.1 384770552.4 317477179.1 252494034.6 222155381.3 416005430.6 209405469.3 267208349.9 332731730.2 340540384 61242903.92 50837209.65 50514763.52 47766900.95 55143196.17 54526079.28 101425151.9 105877297.2 362553980.6 177046437.4 302533642.6 212218884.5 242257739.6 234184324.7 261869346.9 281499174.8 348032663.4 245257219.1 485155326.4 351673538.1 250996703.7 279340852.4 236016430.5 256367647.9 270358937.3 247601608.8 93093548.98 86476845.87 252046574 215416615.4 291013422.6 329747720.7 225344507.1 290356512.5 474437285.8 422781320.2 426220707.5 289668410.1 291271889.2 205592623.7 341055448.8 206695522.1 196075542.8 218609037.4 253641576 251120265.2 245646590.6 268185835.9 62557433.02 58439724.69 67249878.2 90111502.54 85610211.19 83337229.26 100607981.6 101904670.9 290300244.2 134934594.3 153685611.9 145178692.4 258580718.8 316830519.3 280504419.8 377700876 270380677.1 301306232.1 318165267.1 363794735.5 354402314 319041300.2 183368055.7 298983765.4 231976439 101992829.3 98789019.06 383114690.2 405094981.4 360043839.6 188251057.9 327098013 365139958.1 378192377.3 329994841.4 242586492.2 253989981.7 289078210.3 319756104 265165228.8 261610638.4 241281174.5 307158113 271871567.2 238660059.2 90434872.52 82594009.04 83185283.83 66903211.47 C02804;C16996;C20282;C20283 5-Hydroxypentanoate;Methyl nigakinone;1-(4-Hydroxyphenylazo)-naphthalene-26-diol;46-diOH-Sudan I;1-(34-Dihydroxyphenylazo)-2-naphthol;34-diOH-Sudan I M+Na;M+2H;M+2H;M+2H Multiple NA;InChIKey=XPMYKCPEDQIDCM-UHFFFAOYSA-N;NA;NA 141.051 119.9 4;4;4;4 141.0659_25.5 5630790.412 4056290.024 4554603.518 2977197.33 2374683.644 3816172.221 56108.4088 52509.23924 107247.5799 14051.31863 72511.88868 28442.17466 38396.26028 51200.57061 14516.03493 57152.16797 42437.65132 79772.41933 57584.86225 38684.72313 38173.03237 0 69237.17368 40428.7325 2944031.776 924351.165 35152.50872 15940.08871 29882.10712 0 35828.14694 27996.38046 37556.54226 42407.48182 0 0 58690.28366 932278.8653 0 871413.2031 0 0 1468048.069 0 3239059.674 2645249.891 5263535.65 4390208.537 3443816.43 1751990.406 7016616.142 7930765.019 569957.8093 500324.5045 418101.6518 406277.2318 408974.5723 431937.0302 403430.6267 368658.6361 440197.3172 400175.4049 369609.0716 368797.7147 435777.5573 450000.005 467896.0856 398171.4983 581050.4018 404432.7759 397671.9908 409948.514 378032.1393 361893.9333 399980.3031 417110.864 400801.4543 529806.4168 436084.7054 411666.0363 426500.8215 416867.9662 398158.1781 408001.0224 391473.7883 428103.9467 388278.5073 452977.4615 378291.0997 395865.5366 389920.4179 499102.572 3559840.479 1238804.233 4922021.73 4746575.106 3737855.551 2721636.23 4677916.05 3971630.279 226128.4898 434971.0667 181678.0243 196296.2923 187461.6714 172021.5544 186278.127 168704.8871 212452.8406 1289939.249 2223343.963 218158.9085 0 0 202796.5754 221217.8653 216682.6507 206391.4228 224644.863 192180.7018 437151.0647 314835.7798 174041.8905 222281.0493 182246.8707 186308.8312 200203.5037 3063892.226 181129.6473 5775569.384 219859.5116 192170.8764 212165.0399 237529.1627 179598.122 182885.3133 212870.0083 201894.2814 215660.4057 190866.1528 3340376.558 2133084.269 3648286.021 5820926.442 2280087.775 1871131.027 4723999.565 5899625.598 442161.0736 457908.3678 253959.4088 270684.9282 255418.7175 251756.1902 248847.0766 261645.2761 241800.7424 243270.0464 270106.5137 236333.6601 266007.1442 243494.5302 0 0 243290.6923 2656288.918 240655.2195 285379.6064 692938.0131 211913.4252 280509.9461 254230.1003 280267.9296 244754.9167 261812.7377 259738.966 273272.2272 275367.9557 333572.1864 262147.9888 237138.1971 245509.9689 256811.1726 234836.9921 280676.5884 1728385.533 2328858.782 4016716.914 4147062.052 4356946.56 6584421.852 C05828;C13693;C20522 Methylimidazoleacetic acid;Tele-methylimidazoleacetic acid;1-Methyl-4-imidazoleacetic acid;1-Methylimidazole-4-acetate;Methylimidazoleacetate;4567-Tetrahydroisoxazolo(54-c)pyridin-3-ol;THIP;Gaboxadol;Dihydrourocanate;Deaminohistidine;3-(1H-Imidazol-4-yl)propanoate M+H;M+H;M+H Multiple InChIKey=ZHCKPJGJQOPTLB-UHFFFAOYSA-N;NA;NA 141.0659 25.5 3;3;3 141.0659_77.9 4197112.842 2363622.021 4408168.731 3508303.664 411713.6754 383776.0579 399589.9613 0 368666.362 487003.1098 0 4146626.149 4354535.008 179165.023 217036.1198 259288.8257 211982.8419 129236.1763 0 363712.9798 70379.01095 669559.357 881740.8129 731364.3943 2811859.367 2291462.905 1747492.582 2574662.59 231965.5223 0 432486.9118 0 2691823.127 228550.331 683036.917 0 2526714.185 887146.701 1381576.618 266084.0107 2702293.941 314130.9192 439558.8673 0 2035804.673 2735738.861 4343281.867 5403756.646 2726216.993 1005509.077 5882385.181 8438772.435 1166473.396 923259.1405 173010.4997 469173.2971 1356291.217 1655160.568 250390.8006 1087490.278 1183821.049 158464.7771 593176.0523 842236.9102 491260.4168 340126.5479 2045400.874 540782.9777 2664227.734 2915204.933 1716611.877 209070.6789 966194.876 1420200.339 2257355.803 685030.493 979208.165 178733.9314 889424.8292 2578320.271 397805.5588 321161.4818 1449272.988 1343243.536 424238.8394 1211264.288 1197683.135 680551.9636 887630.858 200749.4682 349966.9953 649566.1713 2514883.837 2298869.878 1815988.919 2291914.741 764448.7067 2836548.856 1949232.557 1563331.987 352880.3481 347484.0952 0 243260.2989 2859224.766 1410771.661 1429644.69 1985082.594 5852250.151 2035325.586 3679601.622 348747.706 0 0 391700.032 0 0 515847.1879 406374.9482 865689.4612 1664538.942 624769.9616 2246395.994 69123.3963 152960.3215 1770818.817 1123370.08 537855.5455 2400608.332 1361469.55 894144.604 1708209.028 1550399.054 212320.7108 3910994.837 1777141.089 1373288.489 222441.2457 2582301.997 154231.9655 1355358.751 2674907.884 3417539.535 1468772.042 1501577.726 1016885.543 1474930.155 650267.7128 1132622.36 1405159.545 3652259.341 1099378.415 0 0 0 0 2319907.318 5037136.104 2845207.299 1405050.133 252316.0465 0 0 0 0 2612650.875 380532.0458 684179.462 478396.0859 1216994.536 0 0 380565.1527 212887.8355 3925408.384 2213838.252 0 254506.2371 129560.3866 301496.811 2405139.92 1068024.042 612188.5643 4507151.052 415734.2565 1859966.052 482542.7712 1755182.136 4439415.013 406314.3655 5740104.609 C05828;C13693;C20522 Methylimidazoleacetic acid;Tele-methylimidazoleacetic acid;1-Methyl-4-imidazoleacetic acid;1-Methylimidazole-4-acetate;Methylimidazoleacetate;4567-Tetrahydroisoxazolo(54-c)pyridin-3-ol;THIP;Gaboxadol;Dihydrourocanate;Deaminohistidine;3-(1H-Imidazol-4-yl)propanoate M+H;M+H;M+H Multiple InChIKey=ZHCKPJGJQOPTLB-UHFFFAOYSA-N;NA;NA 141.0659 77.9 3;3;3 141.0716_63.7 25780346.21 16336911.65 20898328.81 20901870.52 4101556.351 3883315.154 2063694.827 2850693.58 3629091.592 3702912.878 1990891.224 6084382.836 4185041.018 2976866.994 1694102.549 2878849.705 1592378.026 1620862.139 2010283.635 1897209.046 3232718.49 3243405.173 3278634.75 2975202.277 3611800.194 4142129.525 1936662.361 2771692.181 1493552.518 3925894.827 2544225.942 1895537.687 3677689.485 4569609.877 2872909.906 2458221.593 8482684.908 2614344.336 1866852.286 3412908.494 4349317.99 4331584.42 2487881.251 1651578.817 4001368.058 3651535.772 22125055.61 22197998.94 18293209.95 17777134.17 26669746.79 26202010.45 2373687.74 2782722.482 2033168.734 2244304.244 1832129.564 1968404.367 2193488.801 2371379.349 3186074.483 3848290.929 7434273.672 2800291.083 2303465.262 2966927.899 3742143.725 4007078.089 4047099.596 3718923.236 4102766.986 2089724.864 2490331.254 3941754.214 3676455.625 10237399.01 2088830.104 2681542.739 3579663.893 3839569.841 2718197.796 4146470.63 8424949.805 3097940.25 2324221.586 2803909.255 1692936.443 3063218.069 3349824.588 4611384.6 2219527.896 2644078.71 4176971.109 3772413.552 20637678.79 19480915.94 19121757.11 20785275.1 24201161.74 23289769.96 3647339.655 2524899.892 6853208.422 2873032.406 3990004.923 5770432.559 3514665.264 4523745.611 3905188.871 3673777.397 4356180.979 974049.0256 4577231.948 3208775.095 3781693.144 2640442.949 4486096.027 4323549.825 2582114.365 3451849.799 2234219.762 2385895.771 1353056.436 2665517.951 3272471.474 2933264.709 1029890.471 3685678.539 2214741.464 6264654.665 2487852.588 1885567.272 1093959.793 1271893.503 2697662.137 3968212.24 2147308.804 3609152.52 2254263.046 8605476.352 3821137.136 4126685.227 20234194.31 19989033.7 21437691.55 17296094.51 20199734.21 18943048.86 1949817.611 2299956.989 2715418.716 2701131.192 4269211.925 2533579.601 2929596.449 1911680.073 3183741.372 3857593.21 540450.8892 3222102.342 5040418.31 3196133.634 2903549.186 1118101.687 0 2527024.562 2962915.681 2334296.556 1891830.891 2867520.234 2753859.127 3212915.428 2126839.129 2731913.596 5984984.073 5705013.722 2063468.787 3391695.667 2093409.246 2085150.812 6829554.902 1690795.864 3138123.507 3462441.713 4152013.516 3323417.291 3490111.333 17194234.82 17580288.42 18516620.57 27483657.16 C02909;C14089 (2-Naphthyl)methanol;2-Naphthalenemethanol;2-Hydroxymethylnaphthalene;1-Hydroxymethylnaphthalene;1-Naphthalenemethanol M+H-H2O;M+H-H2O Multiple NA;NA 141.0716 63.7 4;4 141.091_148.9 2723699.433 377629.5561 779107.2994 666607.9387 1148137.882 1238465.718 1037815.766 1063439.079 1199438.546 1063826.646 744042.3968 806726.6961 849484.0407 838917.6188 1009885.872 1369504.763 841953.7127 997223.9276 1138021.482 869899.7735 583637.9077 811185.2739 898531.9397 824323.8158 976646.0807 713220.3629 868549.045 1075185.478 1085212.627 1041211.301 1131618.201 301641.0574 820612.6899 933564.0652 965270.1962 1032487.265 619084.6198 1030993.69 694792.9626 897741.0803 921559.2139 1098508.632 1014955.921 752106.6821 898324.2035 564402.8165 428712.7388 719065.3254 785472.0455 740789.7599 842934.6186 671363.3758 1035060.481 658877.0098 926192.5033 1139544.276 872452.0595 1172406.494 1096262.828 1044975.148 767076.9807 1073582.699 1166788.086 1837543.264 876502.0566 392011.3538 692415.2613 708979.7164 976967.23 1045989.381 591675.7344 275125.1042 757952.9039 612974.2461 904243.1318 900732.7209 971087.9666 1026353.042 755028.7776 1050018.582 962874.8746 864392.1969 934781.7368 1029965.241 774948.5902 782073.3891 970222.5857 817065.495 839592.3951 860775.2551 726348.9903 897877.5478 908654.6771 867783.3079 692473.9992 1440722.721 1015307.032 980930.4093 696862.1078 802260.5314 777385.7792 854462.647 866256.8963 955251.9507 461916.8886 1316585.72 1153780.084 1447930.145 1159164.351 1376917.313 1243505.291 1070705.191 1260209.882 1252443.325 998479.1207 971906.9666 800058.2198 1095942.864 771966.4867 717560.7123 831217.1312 758590.4204 665315.2187 872160.0832 1355518.733 856275.0951 1011842.793 1105920.893 638218.756 1134165.662 830078.5248 863824.4924 1035183.956 1065608.944 1010128.687 726919.0551 1013160.301 926548.0752 724039.1298 810703.6244 826952.6109 1247202.664 735819.9077 917532.4459 732063.5302 505552.4893 682965.6269 707124.9312 560033.9398 755272.7653 981038.7629 306302.8719 842155.0847 881565.4323 1082832.988 1176877.712 1084167.346 1952809.152 1125080.414 1099371.113 745989.6684 932031.7491 714327.858 1819580.816 764110.1115 897910.591 1022737.201 642421.1234 759157.647 936707.3078 902448.1792 1095900.142 550664.4907 982810.188 833820.8965 1360375.057 922053.0109 585343.3196 1067484.497 208716.7458 788950.1023 859639.7058 875096.2575 992467.1559 1055373.488 775099.9899 524271.1261 539565.5866 801242.4991 776793.2638 978194.4487 C06727;C16656;C18011;C19311 cis-12-Dihydro-3-ethylcatechol;cis-23-Dihydroxy-23-dihydroethylbenzene;cis-3-Ethyl-cyclohexa-35-diene-12-diol;2-Propyl-24-pentadienoic acid;24-Diene-VPA;7-Hydroxy-6-methylhepta-35-dienal;4-Vinylcyclohexene diepoxide M+H;M+H;M+H;M+H Multiple NA;InChIKey=UUILWXIBBZVJDU-FNORWQNLSA-N;NA;NA 141.091 148.9 3;3;3;3 141.091_286.3 1488733.534 1780687.967 1264419.293 2473109.163 1143188.804 1969727.116 2802901.076 599142.6759 2017053.237 1429022.819 2605447.826 1238974.27 1408865.703 2009821.216 1430916.953 1221697.384 2860748.543 1284225.154 2383824.008 1575986.13 2308487.106 1431797.475 1537958.844 1640500.13 1903485.765 642868.6504 500775.4481 914746.8323 1719999.579 2652668.655 733630.9824 2099058.217 1610564.329 1690368.985 1985903.91 249596.1443 1709531.581 1328627.525 502879.8858 1733034.458 1061484.96 540646.1884 1969608.347 2687913.143 506124.0049 2489093.904 899679.3957 1352396.58 1197044.999 1036638.471 1075812.762 1803447.568 1608698.361 1234531.451 687596.9968 2556741.63 2128923.265 1819147.09 2615963.37 899635.5297 2015407.606 1471387.412 1205847.303 1942985.948 3253092.575 1996552.083 3709192.376 1956805.008 2347277.214 1574666.614 1782489.466 1495197.491 1805165.352 1294425.374 1294979.246 862726.7795 1182527.532 2426109.989 2022580.492 0 266624.3138 537353.4673 735222.842 1200508.521 990050.9755 1165988.174 846804.0028 0 1867638.511 847078.7345 661124.3531 1634398.997 742576.0381 1137893.162 1730504.886 1038203.532 0 2184693.008 487754.2619 1061178.479 571146.5266 1710109.322 1797284.011 2400459.021 1748575.587 546206.4581 1463196.806 1693602.786 1856624.871 960731.561 0 1045109.947 1217742.382 1466600.944 2062104.768 2461890.67 1302841.821 1585580.142 1053000.69 1359235.418 401515.5221 0 1021496.324 1207061.995 1059137.195 818142.7364 1495120.751 624891.0054 908548.8473 1404042.204 2354154.183 750869.3976 1761104.34 1116927.611 740880.0947 949420.0301 730773.5761 2507806.566 1148511.009 1254210.652 1908638.199 3792481.938 1859064.199 1574094.119 2202709.362 1327570.747 1905194.16 1724689.892 824880.0767 1190121.773 2220054.919 1197083.376 1249476.976 631496.1738 469927.9832 2839820.995 775868.9622 1465073.767 626203.1852 1011977.951 662329.1724 2660526.829 605069.898 1034813.906 658263.4225 1734444.967 848428.7349 1648063.71 1635935.446 1778125.525 1584121.631 1421557.106 899085.1752 1922309.592 2235338.061 1896472.109 758332.3674 1888795.826 1122396.477 2799531.492 252208.2406 1348855.627 2311490.571 3242399.66 1055617.205 1718090.133 2366385.006 410410.4226 1036190.54 1250456.834 1969397.681 C06727;C16656;C18011;C19311 cis-12-Dihydro-3-ethylcatechol;cis-23-Dihydroxy-23-dihydroethylbenzene;cis-3-Ethyl-cyclohexa-35-diene-12-diol;2-Propyl-24-pentadienoic acid;24-Diene-VPA;7-Hydroxy-6-methylhepta-35-dienal;4-Vinylcyclohexene diepoxide M+H;M+H;M+H;M+H Multiple NA;InChIKey=UUILWXIBBZVJDU-FNORWQNLSA-N;NA;NA 141.091 286.3 3;3;3;3 141.0911_12.2 1824643.594 1060559.739 828772.7773 783842.7872 628702.0718 778579.54 677010.5654 662059.6016 656648.6016 617945.2358 628111.0605 794211.9809 757076.3706 801654.5228 631857.3945 777853.9042 718378.2561 721982.3273 525407.5636 698214.8874 618129.2704 544475.3176 668499.1428 511562.7172 595661.7691 501638.4529 581132.5812 758976.8683 825868.3242 781956.85 631784.5922 682032.0135 498263.2912 551879.4294 592154.1311 542920.4518 615149.8667 618778.7623 569460.3459 557063.4295 853390.2137 611091.3183 656658.6268 1121563.519 911960.4878 461157.2792 510100.4654 626962.2166 523787.7725 481823.8915 589377.8732 711397.769 817587.0665 906887.3723 946928.0642 923689.6966 1006709.895 904420.3045 707415.0056 579666.5224 625710.2485 705018.1909 589876.211 1703121.294 851762.2758 640239.1936 872823.1236 763252.4823 578533.9363 606755.6825 578606.1592 480929.3127 833669.1318 779028.5851 680854.7139 534117.5229 694287.5126 752657.0578 829650.9134 675008.6002 662295.4039 724251.4716 651801.7481 679087.2231 582483.8712 550075.8244 606426.0835 498160.0499 547262.415 573823.6915 535101.0672 594720.3964 473112.171 449544.5328 695619.0399 649149.8553 495348.6103 426824.0743 694852.5587 561583.9428 934951.5367 899324.0173 678179.5591 467186.7897 367435.8708 723029.7678 709491.2829 604811.0351 751094.3431 898568.547 670640.8817 723567.7542 1447469.884 759780.8775 598512.2446 723087.9161 982580.9602 560823.436 784090.5367 474118.3438 951477.563 882308.9957 577652.5662 673848.1963 511379.5103 627497.12 568326.8582 723122.2557 793755.0616 825677.5718 713091.4421 616997.4571 506304.1238 464524.3294 522678.1403 614177.4926 591842.5869 494026.5875 493313.6983 632824.7878 690014.344 978129.18 906855.8268 914021.8056 400236.1 649652.7789 715575.063 567243.2817 856658.7866 805761.973 708369.1132 480348.8015 644522.1426 610046.3726 656168.4613 734428.3339 865917.9934 828151.7988 733970.1608 634414.2629 576210.2403 540525.8758 1124454.938 729316.2452 584139.0408 451759.1018 579361.3081 769212.3933 925572.2292 808297.966 914821.7041 723930.4557 632426.1727 576854.3895 626936.6175 548494.2777 434913.9724 486317.5836 642749.6043 528791.8326 534970.6525 586314.611 699713.953 857432.267 887718.8112 873441.2556 636905.1404 627553.1962 623983.0554 272695.6367 1679348.159 C06727;C16656;C18011;C19311 cis-12-Dihydro-3-ethylcatechol;cis-23-Dihydroxy-23-dihydroethylbenzene;cis-3-Ethyl-cyclohexa-35-diene-12-diol;2-Propyl-24-pentadienoic acid;24-Diene-VPA;7-Hydroxy-6-methylhepta-35-dienal;4-Vinylcyclohexene diepoxide M+H;M+H;M+H;M+H Multiple NA;InChIKey=UUILWXIBBZVJDU-FNORWQNLSA-N;NA;NA 141.0911 12.2 3;3;3;3 141.1022_31.8 5411671.157 0 0 821013.6229 1255621.411 887945.8366 932912.0447 1218633.244 4596366.233 0 1420798.81 3307994.032 2155742.142 0 1271326.8 2325799.934 2369938.855 1455599.946 1340098.253 1451377.357 1084127.607 3281696.686 584946.2382 1748945.038 1059845.34 1059113.74 3911261.381 0 3075347.548 0 3214895.468 1003578.349 962450.039 4528961.586 0 8233420.503 0 1630490.111 506954.9311 3173298.08 807493.8538 1709202.778 1319926.645 0 704860.1282 1465918.259 0 3026827.324 0 713395.1722 1048831.543 0 1515199.806 1178907.622 0 1459590.859 1414564.817 2073314.051 1396380.51 2229720.831 1543388.885 1101221.266 1073903.686 2526239.421 1322543.34 1747135.064 1294572.477 1496750.504 10078364.84 1280459.389 1462651.877 2006858.974 1155437.454 1218312.705 1587029.531 2743462.862 1643232.297 1538260.821 1611063.241 3275677.926 1647066.889 2200955.936 1455435.354 2358626.729 1321788.86 9981176.566 1493171.224 2864133.307 1534213.196 1677233.819 1595963.819 2073767.666 1361171.575 1281764.59 1678231.336 751028.7542 0 165367.8854 0 0 462679.9076 550239.9813 1536024.887 4900556.26 5309519.913 804961.5341 2377988.771 0 0 3201214.956 1361404.859 867199.9945 0 1242491.829 3547660.873 1434752.236 0 938428.649 0 3159645.66 713464.9148 736695.8708 2488734.251 0 5268315.931 2364304.26 426881.5436 3751716.655 3967540.665 4925608.719 1733061.048 3036042.913 3478959.963 2448267.796 2644517.2 2272565.402 2006753.106 2063473.225 0 0 509935.478 475335.1931 411855.4049 666605.9435 376067.6231 902606.5441 662481.799 660690.0564 738842.8241 736363.3128 0 1433345.354 1492312.11 1376103.658 1138256.765 1545681.683 552177.0461 0 1200421.404 3144371.194 0 2940225.94 0 0 0 5816067.715 150027.4925 863679.7943 894892.2582 1929499.861 861689.9357 1553768.363 2910597.116 5163372.51 1859968.204 1405097.867 2171320.351 1611069.654 1836286.084 1759069.133 2260470.333 1348626.085 2051460.766 9652089.551 4739563.875 838299.9967 831905.8404 695374.8671 1416793.803 0 3856983.467 C00207;C00479;C02001;C11506;C11507;C15508 Acetone;Dimethyl ketone;2-Propanone;Propanal;Propionaldehyde;Allyl alcohol;2-Propen-1-ol;(2R)-12-Epoxypropane;(S)-12-Epoxypropane;12-Epoxypropane;12-Propylene oxide;Propylene oxide M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple InChIKey=CSCPPACGZOOCGX-UHFFFAOYSA-N;InChIKey=NBBJYMSMWIIQGU-UHFFFAOYSA-N;InChIKey=XXROGKLTLUQVRX-UHFFFAOYSA-N;NA;NA;InChIKey=GOOHAUXETOMSMM-UHFFFAOYNA-N 141.1022 31.8 4;4;4;4;4;4 141.1274_11.8 391083.5304 283798.5834 140804.7229 179367.0918 206847.3621 167428.0422 165567.204 175391.0944 206526.9093 181702.3364 260311.1092 229462.575 235960.7301 295947.5116 216449.466 239654.1251 217804.6394 186101.0679 197525.309 164691.5404 194001.1778 156759.3215 117891.172 181655.1297 114463.2617 169703.5342 216947.4757 206314.479 177132.2147 186230.1422 160262.8263 186977.7947 147498.5095 1111724.232 153519.0686 229612.063 158251.0116 153987.0957 182775.5452 145558.5681 176918.2959 161875.4039 216742.7006 264848.2713 136607.1516 168516.3487 121787.6409 73369.69777 151199.1343 121159.5888 76592.52328 154119.9264 148350.0557 144990.4169 246158.3157 232016.4002 139456.9319 120691.3262 232911.0586 239156.2769 112027.5029 184450.0712 271441.273 1241639.092 244963.8276 269924.4115 279345.6995 242390.9599 142876.1502 193126.4546 223707.7994 214334.4971 135466.0725 155660.2976 189933.3162 253998.0099 185736.9881 338338.0856 180071.14 265215.0557 185868.7071 95536.86739 201072.4256 184796.2763 222599.943 140035.336 202009.9169 120544.4708 205026.5712 169646.0183 72305.05467 218349.8324 200887.8903 152923.8279 245671.6963 198992.2965 150174.7983 179599.6177 211191.6656 234421.0517 105729.7832 181171.2428 143484.3559 219297.7427 141132.9616 128468.1011 182740.4506 277740.7176 310744.8453 474077.1352 202783.074 299289.6976 406270.0234 0 349801.681 342568.9592 0 192681.299 0 266257.943 261986.134 0 253497.079 121940.5559 279976.7696 266454.7846 266625.3807 391448.5382 277183.6903 305370.7231 174925.1466 257429.0772 114280.3079 272338.9685 0 255976.2478 231140.0123 888955.7801 163003.795 296296.6686 225855.6774 403223.122 319786.0929 97033.87185 178861.9795 314514.7122 7835.230687 222465.9228 31576.25346 233193.7611 211172.0769 325877.4949 382117.2372 295590.6494 277578.6388 416816.4924 487801.9101 0 345384.7995 317182.8391 141603.0386 122167.3921 0 0 0 0 0 308566.1907 291598.6636 665344.1421 481915.0689 296388.8652 320993.8658 356231.4631 172521.6538 170998.2409 100248.2061 0 314033.0616 196338.8699 265257.0902 98281.69272 346751.7439 139270.0717 278824.4903 207018.6338 197843.688 0 358467.3743 99267.21706 117062.4395 - - - - - 141.1274 11.8 4 141.1274_259.2 756144.053 1093780.414 787978.2446 852697.8033 969783.693 882933.368 756793.2868 816541.3161 607878.3934 733372.9466 474716.8052 695150.4239 726392.4491 1394151.056 539878.327 982524.2869 700546.1291 705979.8793 451041.0207 302539.9274 744386.9445 560885.2865 774732.1971 1024345.758 669259.3888 412241.4013 739338.0901 1082829.906 725456.3964 871922.3347 712955.683 526825.2214 232719.3879 386013.3972 689778.929 133608.7241 479850.3959 520658.6129 646926.2928 439746.8741 700039.1932 478864.1931 511795.5105 496121.5068 215971.2335 294785.6856 650108.7238 613588.0926 578178.1748 886802.9348 993107.5515 811605.9041 672754.3287 679893.3393 1170663.49 652449.7837 889191.6676 953236.958 571804.7603 398575.1594 716430.582 910834.4215 820726.4628 1409308.52 1330461.685 1109332.238 497626.6399 442912.4556 876085.8831 851709.1746 492069.5799 349865.3693 890265.2696 897031.8706 645129.3103 806244.5331 773961.2327 334502.049 417420.0989 719686.1631 271372.9243 325105.5025 153392.4117 436481.2762 643971.6158 520032.2329 697190.1549 611139.5013 370181.9275 612143.2369 197637.3959 668281.3032 314907.8643 516863.5895 615102.5974 521530.4071 365455.0439 436852.8894 839911.577 499061.3406 462687.2571 646042.9131 854603.4873 894476.0974 394743.8207 531099.2158 607404.0786 817197.5229 766889.9921 1074031.517 694098.3679 1080946.635 528476.6223 678514.4544 383468.0495 106415.1662 379003.0541 500243.2844 432032.994 454024.7994 592846.3875 596872.0583 580284.5564 620756.2866 636906.0483 677286.7901 807841.5616 705423.9338 821952.0062 907677.5634 758758.9791 578124.8268 834920.3428 650247.392 487525.7318 311295.6896 351966.5984 517576.8007 596528.4752 648844.9937 758303.5844 660823.3221 1316869.593 751789.5394 324258.1413 427803.5189 610228.3428 406127.7421 390652.3823 464899.8668 671792.2449 335869.0702 889545.5031 536723.93 1041353.965 1036278.918 882321.7117 317758.472 701088.5418 472346.2372 769358.1885 373842.0372 0 0 0 0 749687.5802 575592.1051 870042.1959 809121.0826 862974.4545 427313.3557 560736.0531 847398.8117 504204.8839 833460.9595 365517.0909 653452.2191 437277.5601 459668.5249 779906.9687 905058.5302 1230150.176 901317.7343 611942.9354 963670.6914 662363.6978 531398.6647 700409.0642 668666.3543 694973.2431 - - - - - 141.1274 259.2 4 141.1387_19.5 134966.4068 0 0 0 2469367.541 1491280.418 0 0 0 2436168.241 0 0 4880791.122 0 0 2208912.373 0 1880984.198 0 3732190.693 0 0 7181719.454 3308081.562 2227339.547 2650249.162 0 0 0 0 0 0 1609256.755 62587.37487 5162429.999 0 3516711.902 0 9722.039362 2486560.211 0 0 0 0 0 3411214.3 0 0 0 253376.6674 248037.2057 253642.2942 397685.5602 3931606.599 265056.4808 273459.9712 268752.4736 250273.2865 303271.7929 265325.4733 226268.4919 230652.3701 253057.967 8806391.661 494123.1139 4698968.843 320263.1073 4201957.233 1316138.206 1581001.032 1413331.476 234275.3543 2495893.605 2562773.832 232325.3531 240234.8708 227216.0496 221783.1266 205501.7038 241224.3695 240906.7047 212777.4452 222729.6487 3521675.541 232730.0068 285781.3279 243307.4431 217992.8959 200435.118 225944.8724 216496.9974 214047.0689 2044653.692 2095547.895 206167.3242 218776.8316 222446.417 287097.8391 275439.4333 239950.9993 296988.3618 299051.0977 6044123.495 340603.959 310571.3299 279418.9181 294018.0385 368800.0293 359219.9862 4615152.077 328619.4468 268282.3647 417520.6512 431161.6028 348899.7269 342827.0751 693380.328 7386135.954 325125.0093 331282.1691 337111.7832 387490.4894 289624.0327 313141.9364 265145.0815 620082.0596 281717.7007 481079.73 327990.263 256667.5494 286416.8402 5638850.168 307869.5406 274840.2694 1499359.026 280979.9519 4689888.421 270244.349 234039.9613 328077.444 261765.5832 257147.8675 193367.5462 174141.2518 194641.9518 859604.0316 837088.2378 861204.5442 955286.5714 854500.0683 854656.6054 898105.7834 816397.6459 912754.2539 989959.0197 833083.2292 880626.8656 929954.1736 1045820.423 851189.3606 938544.5495 878156.3471 0 0 976213.5663 8440092.198 875629.3901 945644.0954 948168.9226 918991.2481 1190177.5 916211.9148 544173.137 714291.7582 577927.6599 634563.23 605678.3971 675485.451 785185.5207 576860.6515 615366.6629 523218.4552 601755.3842 630549.7024 553970.0204 568452.3698 550872.2885 602238.3066 544010.2105 546832.1389 568209.5775 - - - - - 141.1387 19.5 4 141.5248_112.8 0 0 0 0 1974523.89 2500053.487 626616.7919 881416.4053 473405.5606 1832721.41 914187.5637 1079850.325 993338.7406 1367174.015 0 2099853.208 1090813.027 0 1192008.099 1291906.632 949782.4433 2654242.259 672080.398 1118662.408 2586365.419 1976734.444 846953.8566 1780755.763 1388992.231 0 1482310.814 1246888.047 1467437.606 762267.9054 0 1575727.681 999028.3051 1116027.037 0 807265.9426 1333253.403 1660561.231 1741410.647 1605078.903 2326763.202 2597161.346 0 0 0 0 0 0 0 0 2465539.804 0 0 0 0 838470.2836 0 2346349.061 0 0 0 888049.9943 1451586.764 1129321.49 1178319.434 804670.4919 630106.0128 1275616.094 753960.5173 1319497.793 1033516.673 1277805.123 1137002.498 694504.787 861797.6978 2083823.614 4222934.174 1741573.857 1479992.486 1608731.377 1092088.737 1623561.384 1569524.091 1278368.358 825862.1364 1315952.768 704581.8786 1097174.778 1175464.446 1163482.715 0 0 0 0 0 0 824394.8515 297465.6954 1638308.695 1616146.331 981494.0307 1224447.777 1301365.059 1353440.773 1055281.69 1150968.387 1156151.689 910659.8886 3556687.629 1277815.987 1367910.077 1141305.206 1013883.514 989119.5111 1045862.86 1027384.735 399910.3269 0 1356980.199 1076829.847 2172295.066 2360241.887 953801.8117 1566005.784 3731538.372 3257882.714 1879667.836 1439382.727 1394151.837 818200.6883 1765371.185 794512.9618 782422.5837 799449.5832 805955.1773 1209295.023 782869.0069 756504.4059 0 0 0 0 0 0 207383.5642 903230.31 1085435.729 804087.7775 380081.6033 630858.8487 1938047.884 1404960.032 1872513.823 1312827.285 939889.17 1076886.549 2258457.25 2509083.582 2028051.875 1435652.137 1674464.132 1546164.804 1552747.465 0 0 1465391.983 1617908.789 1494286.488 380064.1545 1239466.871 2392739.667 3062175.951 1585746.899 1331419.561 3066661.226 1648143.513 1035019.402 941448.7976 888393.6143 675043.9051 860088.2847 814474.8381 659084.9161 0 0 0 0 C15427 2-Amino-12-bis(p-chlorophenyl)ethanol M+2H Unique NA 141.5248 112.8 4 141.5817_89.9 0 0 0 0 0 0 32513.5637 448097.196 911599.9286 1357303.745 952866.9755 2026091.924 1223187.539 756664.7004 743602.688 453456.1169 985993.1617 122863.9406 260773.4902 38797.8339 152384.96 670844.8397 987689.6058 579272.566 0 0 180196.3237 384798.8715 923054.4076 0 376354.8576 177256.3801 569798.7595 188351.6457 0 1023247.445 730238.2364 294134.2721 99533.46027 232250.3055 192989.2833 532099.2085 484434.5214 226602.1572 0 0 0 0 0 0 0 0 0 0 444535.7707 311360.0132 375392.8802 370431.5192 418769.2774 569048.3658 1069602.083 389437.9355 1030734.949 349360.1178 307389.3971 165571.351 0 521058.8448 1222486.076 396335.9837 436037.0536 357514.6707 0 0 364826.6323 700391.8055 324604.2249 311253.0983 303452.3828 400585.5968 239340.6024 389340.1847 438673.2698 319321.6102 562503.1369 536946.4004 340763.1408 428624.2865 386856.7041 592685.7251 287483.8773 335725.9212 0 0 0 0 0 0 0 0 0 0 0 256045.6109 869780.0837 127414.8357 272374.9646 944357.7971 1195187.622 0 314343.5709 0 428769.31 346568.7856 255218.7136 0 487204.52 448417.8037 309942.7377 759022.7247 0 0 353063.0211 0 0 235499.5565 454413.9984 193443.9799 1039145.914 506419.5211 768965.8763 428177.5043 796666.5969 265058.5879 447457.7331 522263.7435 277057.7717 351928.3304 0 0 0 0 0 0 0 0 0 0 0 0 327360.6636 0 245254.1463 0 359121.1873 444538.5828 0 593780.4254 317025.6242 0 363480.3612 0 0 0 0 876503.4309 313156.8598 0 0 552455.8847 354482.7756 1385881.873 310663.3636 402919.875 474341.6918 497878.5988 421406.7327 321188.3593 0 438275.5238 919210.6063 459371.4819 308907.0041 1054225.269 417113.1693 0 0 0 0 0 0 - - - - - 141.5817 89.9 4 141.9129_45.4 0 0 0 0 0 0 758314.6548 318391.7453 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1175745.574 0 0 0 0 0 0 0 0 0 0 1641847.27 0 0 0 0 180758.9925 0 0 0 0 85447.81137 1152956.834 0 0 0 0 0 0 0 731282.2807 359811.8744 566984.071 780407.669 1221483.391 236114.7269 1793867.726 225623.9089 1057232.391 1662233.796 606218.2024 1132438.475 1098431.297 607641.7847 1098761.764 1427042.309 1076988.295 675411.5076 2124751.662 757417.9109 454266.5748 442029.8622 446678.7143 1613550.461 974009.2689 1166769.252 1548266.964 1487920.297 737302.3553 741858.505 295758.4006 3072056.562 1205123.569 0 1427905.814 774865.2691 1466422.361 301868.6025 1031256.415 2536467.342 1420483.187 608897.5584 0 3815901.222 0 1420186.97 2993478.277 0 737214.6337 722225.2368 3119284.327 1793923.004 174787.8454 387471.5309 98331.09227 365203.7837 1190040.238 0 0 375809.2732 549275.1457 1673023.41 508155.01 300806.2764 901940.6978 1832601.464 2152360.172 493498.8871 1222634.813 727594.4964 609232.7332 3932880.485 864693.1224 290897.2082 1356438.741 2380755.581 1904064.941 4061928.022 505151.3426 560079.9462 552535.0699 537013.5548 828252.5931 125463.0535 573298.8831 134913.2864 280127.4155 1384252.654 228696.7891 605450.9596 1610744.574 5457868.293 2014275.493 5351504.484 745534.9514 619981.098 352057.4961 676188.037 2357400.563 1843724.661 2006391.648 497222.5044 567066.5002 299416.5211 251453.4827 1416578.932 2453857.164 1673224.714 574572.6326 423167.7575 0 0 0 1636236.737 1444050.916 372459.1169 443679.0808 726455.3342 1385274.203 1025231.935 672096.1092 580253.0928 1504006.994 972312.2699 759691.8916 468909.3841 756340.7722 1362608.1 631365.3271 220291.2649 501824.1813 1400201.847 607900.9043 623254.4376 390373.557 2729982.357 5834059.339 0 0 - - - - - 141.9129 45.4 4 141.9211_137.4 0 0 0 0 0 236279.3333 408080.7964 0 328117.4537 444952.5907 145109.5156 460823.4907 371285.0959 432871.6796 255448.6448 277797.54 0 190174.7254 434808.0294 482145.5783 337268.5674 330605.6677 468838.1592 575696.5457 410625.4375 523355.8255 439457.2907 462971.2123 448718.2259 281209.0814 390868.6962 624155.8358 411767.7644 516164.1286 598219.593 511700.5069 698358.0095 184700.3788 674876.8045 506997.0242 378123.9856 0 474449.8056 486347.8342 345309.1519 549455.1922 0 0 0 0 0 0 0 0 0 0 988636.2102 471740.613 527084.1915 149997.7436 794754.4079 713761.6347 873221.7459 513048.7158 461273.4054 643951.4507 425769.5701 826674.4233 964677.4069 802103.4849 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398363.1403 327750.1942 375107.6252 449665.8378 323981.9938 540320.738 181875.7945 667033.4908 305817.8609 536313.1006 711786.418 308849.3326 558154.3893 434039.2335 423350.8052 261624.5965 130174.5936 239164.4137 286176.5031 340736.7141 250129.1153 0 0 0 320842.9429 - - - - - 141.9211 137.4 4 141.9515_287.9 1952262.08 1755769.898 1426490.125 1352137.613 3057096.083 1822750.384 2818549.742 3835355.986 4651548.676 2349270.455 2322674.088 4252865.452 3071229.767 2772706.919 4407288.328 1805782.173 3636216.308 3085342.056 3212071.874 4042016.497 2459468.383 4010915.323 3694109.772 5770327.892 5726898.418 3924139.674 3281121.219 1399158.864 3252266.8 3210476.116 1844618.133 5723654.736 4214882.181 1525199.221 1039475.55 993134.8646 2139562.546 3056206.372 3098592.401 1743767.577 2057855.196 6293974.733 2393368.714 3265298.984 3714621.68 1799664.06 876883.97 3271156.987 1834188.011 2839729.749 2315031.528 2220607.265 4582541.582 2536976.293 3666425.941 2078971.981 3782539.214 2152558.625 3352017.238 2207327.359 2773100.622 5455692.356 4960714.664 9405544.278 1814007.411 2666173.216 2803553.137 3538655.517 1716108.041 6992657.079 2702280.599 2873077.18 1859050.737 1431505.292 1824769.349 1736504.246 2316546.945 1729476.865 1463473.224 1746069.284 3539275.085 4247041.526 1989288.954 2388522.585 4602571.636 3134216.371 2704561.663 1912579.065 1856551.823 2591631.021 1903405.901 1704397.856 2930421.679 1868738.037 1449700.776 1585771.697 2951058.915 2007009.782 2657419.414 1910127.685 2141041.827 2027568.604 4565368.838 3739094.391 2241985.124 3172306.957 6887946.331 5503408.958 4638084.787 1827154.797 4057583.98 3497557.722 3425603.047 1233187.42 1266227.611 1411065.178 1681566.791 2040827.7 2943076.287 2559426.105 1863151.397 1678959.918 2128086.117 3638778.734 3375743.388 4629830.358 1407652.084 4542181.071 3339288.499 1489231.643 1442601.681 2034782.451 2420181.116 3045478.726 6356701.622 1880146.236 2451112.051 3608990.313 1311321.38 2140941.501 2266626.014 3672270.392 1610662.33 1186006.869 1452771.135 2314812.77 1521379.216 1877805.104 2972350.509 2189308.743 6256574.824 2825273.995 2403517.955 4971499.194 6391225.454 2447296.793 2015300.6 4704089.958 4112614.59 2753194.714 2413081.214 2981822.924 2766830.947 3871455.99 2628985.734 1697313.535 1799514.247 2437295.705 1828140.5 2981566.783 2161529.461 1176401.78 1270546.705 1833071.374 2507112.754 5101312.527 1471631.964 2277692.216 3054126.926 2703908.515 1990491.18 2115432.381 3605065.169 1370303.496 3187608.872 1649054.63 1169056.355 1657406.174 1720846.351 7505068.821 2360842.228 - - - - - 141.9515 287.9 4 141.9546_291.9 1133060.695 383864.9358 642309.1118 564686.3776 498927.7857 430809.4802 312706.3115 338434.6082 338672.0413 305901.3526 311578.9823 399484.1554 688187.8028 652476.3861 358930.3598 837800.7238 532713.6445 644916.7778 1208689.565 953516.9929 277048.7202 0 262644.3986 784009.1437 759026.2067 688944.0915 447854.3914 437341.4867 329926.7702 564266.8396 259126.2081 1133010.421 649252.8694 557961.064 443635.2404 684971.9365 717406.0112 703337.6207 436448.0387 277748.1779 249625.6046 346439.3011 0 540960.1422 280199.0123 478690.3691 334530.4864 507416.7712 563637.0544 314055.5632 391466.6489 343114.136 497850.1373 285328.9185 514192.2758 549534.6813 507780.5406 634856.008 381474.806 454993.563 330516.5235 507021.6274 679775.6363 1722271.302 459553.9981 333966.6035 463314.5602 541379.8414 472292.8442 706959.3377 449924.2233 519221.0423 448825.6539 264461.122 333969.3083 574821.8724 638591.4534 375028.2938 442572.734 0 500820.4867 630188.9233 593676.0757 443021.3584 1219350.993 797380.9171 473880.2249 283249.2488 719756.7253 495375.9409 805813.2009 924347.996 513811.2735 407585.0548 410726.9712 389937.6164 488148.4899 427347.3728 231297.6608 584764.5383 147754.0381 331148.9505 536640.0057 417012.0149 0 344730.0075 1482801.045 409249.9881 905288.9289 0 510958.6881 556666.2071 0 954124.318 319854.755 460529.9067 647170.5182 379120.5417 0 445521.0594 505567.2522 530518.9754 187995.5075 584381.0032 536409.0744 554820.2759 487806.4735 754438.113 508035.9215 482296.871 0 452338.9351 316623.7423 358799.9367 926616.4823 296009.9153 712883.6439 654836.3236 537644.4219 576475.9948 625413.5136 482237.1125 562098.8325 509892.4877 499705.1756 449444.6988 568993.3614 505617.0787 404566.6467 167701.6221 636635.8188 0 446179.1617 815249.8421 758247.512 563790.734 376903.7334 1034001.543 0 0 257356.893 423573.2953 0 0 0 758208.0291 0 669095.7996 515948.6321 0 0 0 0 576171.9546 666644.0146 866035.1389 386882.5731 0 571143.0518 576572.4526 152942.318 0 366604.1712 437069.1476 428794.348 0 0 348972.5389 413975.9208 832003.9423 746283.595 - - - - - 141.9546 291.9 4 141.9587_11.2 11572845.09 7800075.352 6378580.241 7547882.982 6831745.267 9073973.587 7209947.697 7285203.917 6202364.96 7704069.497 6334998.997 7541050.662 5588868.686 7176858.003 7121879.425 6781701.529 6222844.402 4352900.841 6381338.332 5640811.17 5324491.62 7326726.198 6278261.202 6154702.308 6509178.746 4132901.458 6493537.255 4696434.209 5232098.132 6121662.642 6212699.671 5646509.309 5551236.777 5187949.058 5557818.957 4462764.907 5522610.773 4450338.514 6030141.796 5879095.512 5144417.63 5268774.441 4394964.144 5361699.029 5290389.965 4906724.97 3912944.927 4582214.952 4360012.644 4074049.736 5836547.287 7925151.334 5439768.687 5391263.068 5996373.377 6630363.381 6454551.649 6445072.219 7414770.6 8318081.484 4456650.299 7360141.282 7977388.782 5580503.555 7845305.928 6044741.385 5485371.06 5637646.61 4475806.829 6117958.129 5607064.851 5323683.719 5431391.314 4813740.309 4378962.94 3536455.802 5039731.152 7941985.966 4266256.444 6647244.078 7223456.615 6123254.994 8189419.668 5135907.393 5654610.69 6668100.339 5898870.004 4575355.711 6545420.529 5753896.595 6956126.432 7225733.614 6138037.703 8815706.942 6333168.066 4838288.166 5189115.117 4226276.684 3701179.158 4162261.531 4399042.463 4987967.877 4694256.71 4179269.215 3541730.822 5154123.894 6891703.107 5329697.289 8197271.98 5992930.638 9265467.669 6924884.132 6462445.332 6545395.414 6301482.183 6133057.783 6508737.133 5011231.1 6498535.501 6877163.705 6378999.337 4781110.018 6076182.148 5594812.479 4326608.077 7112397.787 6829806.526 5677991.791 7138970.855 5066265.224 6532869.896 5346847.565 7384184.108 6863191.06 8702113.797 7462312.691 6246939.459 4816684.42 6930664.064 6836590.918 7367109.189 6617413.306 7031029.3 7190472.222 6147737.971 2786812.464 6838802.618 5771502.216 3950455.176 3733900.363 4062787.985 5795697.452 5989666.52 3312299.214 3899503.891 6175088.332 6034752.379 5557707.655 8399916.339 5392027.453 5188625.996 3449249.729 5392050.171 6719474.374 6692764.417 6898938.796 7485336.761 5015618.327 4339460.627 7462396.482 8230271.826 9345741.635 7155950.214 7233147.701 6674412.543 7626843.133 8447539.201 8630362.846 4474205.737 6772757.98 6399345.68 8452209.96 5234725.87 6196516.326 3661215.044 6671778.989 6153110.734 7783400.261 6595415.519 5275836.058 5701488.897 - - - - - 141.9587 11.2 4 141.9587_286.1 58060234.47 47523541.47 27324374.54 1398794.391 0 12443824.48 37333054.54 18121153.54 39907720.96 0 0 68341012.53 0 16888410.83 38007657.02 29915687.41 28111438.75 43975346.98 27009602.62 42759874.65 19288324.29 17866532.37 36985740.69 50395203.13 30206277.78 22186397.24 54457119.4 0 55013055.71 20167016.25 34225625.19 46781318.54 40390323.19 3638064.111 3401663.984 0 12089125.41 42991072.73 24832481.2 16198150.35 6192285.565 59007179.06 19285824.33 11061654.76 0 11883688.5 2031049.868 6910447.031 15486702.7 11036362.72 7791796.377 15190626.33 33211646.55 9445148.754 15924917.01 12515787.09 8842946.408 22890792.21 9518840.047 10879971.18 10641051.55 64661736.62 41409591.36 50360898.55 12330590.22 27868092.05 15038370.98 6828168.83 13757219.32 58884446.04 14476165.95 10961827.66 11692758.8 10939938.11 6229263.955 8301157.771 42223552.95 10508740.54 10454638.84 22224765.37 53277954.9 79415196.62 33840316.37 11242348.42 46077146.84 47755797.39 9836302.808 10731692.14 10637643.64 7400901.805 6848519.9 18601811.17 9721350.714 21181169.53 8639254.18 8757470.182 49350985.14 9272493.071 13276320.87 10197572.89 6920152.029 9228599.657 65883665.38 10380042.66 11330493.68 49851917.93 78487585.91 74450462.93 28885857.37 9035772.879 11663409.95 48286238.94 39726705.67 6848910.812 9541746.074 10892884.54 11520441.54 10643175.63 25237423.7 8764843.583 9906924.032 9879314.606 11592137.08 25001107.2 13735013.96 47204385.83 10840845.97 48724169.84 15064057.5 9468858.455 6271476.974 16146491.18 43930103.05 13030353.46 65153034.83 9625866.298 6995950.215 31630658.42 3514931.331 18672075.17 19926998.23 5168397.85 15899064.8 8338127.708 7850313.824 5735578.857 8119854.064 8104321.913 17823221.88 11258389.24 84050604.17 15064833.01 11545538.33 49430279.73 59697297.64 11511497.08 47469025.75 62767911.82 30372682.77 24781231.57 12611143.61 11702155.09 9215936.082 12588091.02 8790046.778 6644011.756 11057916.33 8710309.31 10514771.52 49750083.5 26166197.02 10353365.64 10653280.93 9848357.019 11305326.71 17106385.03 30449753.27 11230338.33 52602766.62 8411111.145 17627909.26 10055092.9 43105991.62 10265665.49 32644007.06 17035303.97 8441588.335 8639909.397 7015821.964 37233730.78 7514250.877 - - - - - 141.9587 286.1 4 141.9834_288.5 26095864.32 28786878.62 29736135.97 19434991 32547756.59 44928250.17 51840921.46 45123263.34 24904503.9 37616171.9 51301834.36 60079205.96 49330920.1 45632013.18 51893726.18 40556261.52 19713282.36 29627450.74 62602168.92 68135912.62 50107510.45 59050274.52 56748662.49 61084646.35 48253844.39 49746227.85 62184681.09 44838183.24 56438717.12 53048447.95 63064395.36 66065510.38 22609049 25757954.66 32633185.13 39926662.8 41063567.13 47310588.68 68858085.19 45233556.09 39193272.75 72553323.67 50657030.56 53113443.79 33793279.16 51007428.6 8938452.388 21845244.14 34800253.87 7543012.962 21203991.85 23260058.67 63871834.37 31539266.79 54118394.75 45833884.92 40851478.27 52784309.24 51850542.5 54961212.88 49992059.43 70185197.2 77736896.31 41180072.86 41406095.63 55339871.77 64102962.87 65043359.39 42231543.74 49819497.24 47153457.65 0 50202888.97 50400475.54 50247084.1 48091805.38 58240584.81 44259041.75 44695277.17 24244494.24 59625000.52 0 49561651.87 49580120.63 49036888.65 59829973.95 57738957.33 26301316.73 52942393.26 39192457.52 53851923.07 49972856.55 0 55209846.12 0 6148351.377 0 7043415.783 8817936.074 2539938.347 48483735.81 34527329.36 69269623.13 66527435.78 43318097.15 55157174.12 0 75786320.62 62597431.23 37860019.48 50181519.52 45577355.35 60595270.21 49736491.74 48573018.17 43988652.87 39612435.35 55284733.89 49644900.23 55034894.53 54062489.19 52871289.28 48499180.59 59257056.44 39683877.54 48278213.15 56370836.11 34422549.53 46320022.34 46873981.42 45491872.12 33274922.18 70226882.03 40064696.13 0 53684091.96 60905262.8 63278309.06 49680243 41849200.39 53358360.8 33885850.06 27683155.43 0 7664048.819 0 0 0 45102107.2 0 63620821.79 58277235.47 50419227.09 61074326.33 67846662.62 52840981.84 58445711.37 56389993.26 53250353.02 47824534 40127707.7 47650558.64 42455070.82 51898048.01 57848229.14 35360946.5 54884590.27 50821969.35 37133612.27 55639681.98 50489276.02 46511354.35 46270336.91 34852134.93 53108222.23 32527948.86 66319388.78 51157306.76 62940129.69 51697568.35 62100680.53 42898636.68 54779002.23 43930814.04 62851156.3 46098339.51 47867355.53 5471335.883 0 21771103.1 45467944.74 C07295 Methanearsonous acid;Methylarsonite M+NH4 Unique InChIKey=OXBIRPQQKCQWGV-UHFFFAOYSA-N 141.9834 288.5 4 142.0036_113.6 0 0 441468.8945 565231.8338 1530203.804 2131149.014 595008.2424 964820.9829 2011280.917 2630458.185 2528353.684 1918739.212 2108456.866 1129880.712 1381331.166 2606038.131 1989085.447 0 1279807.084 1072747.873 1675818.149 3442880.219 591645.1224 988786.8351 2618332.202 2318334.126 1274540.234 796331.2321 2140240.922 1475877.787 1411113.34 1057258.618 2201639.671 1462828.839 2490344.01 2600659.02 1550154.665 1936795.597 1160117.693 1113639.917 1093759.75 2453706.952 3562281.069 2173783.528 2676302.446 3162431.9 520426.1363 495898.07 683188.1609 305937.2456 324296.2307 340748.1324 767012.9527 720857.3642 1897716.784 1237936.981 591988.5434 1073363.453 1089456.491 1073343.68 652448.4604 1356323.122 2144390.295 1999598.383 1494305.969 1260464.455 1099891.073 1667119.743 1660184.02 1969011.297 1207303.401 1999741.073 632708.7971 813511.1054 1450104.493 2784115.928 1861672.185 1196620.313 1790557.772 2077196.933 1389083.166 1658395.845 2473883.656 3548724.13 2192617.035 3965680.395 2782952.492 2260729.067 1647505.402 3254334.787 1516466.829 2495118.898 2964701.261 2622542.108 450304.8271 363113.9435 276922.9626 123562.2944 240569.3705 176985.4715 379652.3714 407677.6395 2559592.92 1071612.637 2319641.578 1462362.116 1469060.308 2065655.321 2177464.707 1693532.637 2080204.739 1165797.744 3245763.709 2096960.191 1237020.96 1690339.98 1469537.415 1697401.533 2334172.61 1612883.836 499364.091 412459.9256 1846402.184 1553106.508 3096218.016 2854818.214 1758765.063 2225421.88 3758104.664 3354780.572 3165633.774 2116916.403 3282244.144 1541318.138 2960630.266 1456927.587 1796427.201 1675816.739 2313018.801 2048773.658 1659960.964 1585200.739 251947.0104 175991.9926 193747.4682 296413.2465 439822.0854 436768.9405 492647.3133 489131.3547 2354198.258 728634.7934 882478.181 882171.916 2034786.373 2655995.892 1744469.372 2178858.687 1466621.013 2256640.508 2847660.787 3341802.387 2498136.6 2323240.831 1792561.305 2392942.423 1740340.586 452186.4605 480434.734 2906241.481 3007476.195 1272795.33 604502.9786 2367828.39 2840095.951 3254877.173 2456508.91 1640592.639 3626227.276 2090891.103 2214180.763 2329870.831 1592784.693 1275051.473 2353222.131 1707496.554 1747750.953 371162.8645 362389.9003 345976.3505 352070.7579 C06754;C20303 Chloroacetaldehyde;2-Chloroethanal;Chloroethylene oxide M+ACN+Na;M+ACN+Na Multiple NA;NA 142.0036 113.6 4;4 142.0087_114.7 0 24681349.58 24067920.5 26143693.43 0 0 0 0 0 0 49796442.91 0 0 0 0 52649690.76 34989252.64 0 26344603.77 0 29881296.86 65746573.53 0 15181973.46 0 0 0 27874322.68 40115940.19 30445240.38 33245116.23 21325698.88 46237164.7 26934655.74 45597374.93 37342875.39 37198991.86 0 18464295.25 18948808.17 20113906.06 47489460.07 0 38315470.53 0 0 31230476.59 44144643.63 58483077.32 12981924.74 14739679.5 13587394.58 15757998.01 18321332.08 31611020.43 28628899.9 12277247.64 37114077.14 29724346.88 0 22952729.26 24921060.86 0 61906491.96 14920277.9 42463251.57 14343942.01 17603516.2 20107606.19 44972228.38 39327088.24 20460464.52 10148986.86 22484114.04 17575883.77 0 36934474.22 44732877.52 36252607.77 47275409.59 28614841.82 16149301.4 0 0 80697583.97 100714950 58435172.95 79506398.83 17246036.87 0 47871115.06 93191682.38 29151276.57 0 15756521.79 14702676.64 20199987.09 6155421.164 5617352.527 5723396.386 9576149.054 9286429.181 0 31894009.78 35795879.79 30107594.02 28628380.4 43268087.6 37472702.02 0 39459143.31 33048616.87 0 13062279.9 27231764.1 49059408.5 31689516.06 23786601.14 0 36564222.83 10499656.83 8237634.221 54096335.64 23381454.67 86002465.71 0 47771675.73 15103177.88 80938828.23 98068223.68 61101321.32 42853793.38 92315967.15 46008519.02 62207867.71 43882973.53 51419975.39 36425841.11 32888885.32 44459885.11 45982942.92 22000675.99 5695795.476 6051337.266 5610901.18 1861684.316 1838916.854 2951465.937 6611528.552 7618947.152 61562693.33 15680243.45 20324866.04 18304321.63 22970193.34 52525560.85 44681791.57 25393432.81 33020315.01 41947779.18 57808946.25 88202657.88 69558219.05 57254019.11 46054955.15 59748014.68 45825350.79 6782639.096 7015302.106 34696080.93 78719540.17 30023814.28 13585977.94 42192110.76 74058754.54 88127774.05 36015942.3 37317703.84 95678929.27 54822078.56 57254383.49 56617446.46 38635970.32 28203999.66 44171351.16 33798337.43 41594090.91 5163081.502 5630424.505 4216358.373 2896825.595 C18667 Methamidophos M+H Unique InChIKey=NNKVPIKMPCQWCG-UHFFFAOYNA-N 142.0087 114.7 3 142.0264_279.1 0 529384.9804 0 0 627621.7014 1078625.135 641671.5735 534789.7367 2768948.334 1787505.139 2868196.942 3015165.488 2924106.869 3719051.568 1525951.573 4980142.164 1513172.186 916010.2605 2045477.896 1502320.816 4308163.698 4073838.614 2784189.993 1944324.493 1274766.012 1107887.28 1292640.526 3230074.218 5094343.874 1747280.816 2638422.265 1942959.829 1055489.785 5035289.486 2008144.596 6337617.581 1487923.614 2006408.95 1877161.25 2993343.483 4240243.583 3012166.668 4216028.543 2766543.544 1547296.232 1135272.439 0 0 0 711079.0544 70276.42811 58876.53262 1830586.275 0 2093085.636 1728296.672 1213224.145 935505.0106 1604099.241 6500854.815 1331401.66 2384378.296 5533655.828 1680918.292 3386936.854 1250970.659 644481.0414 2432980.145 1727889.02 1223550.301 1266387.08 1715551.781 411959.9904 369153.9776 2487501.919 4037848.734 1020008.428 1667548.335 2235915.066 1910979.074 1588441.819 1244538.476 3379318.635 6620361.429 2791184.12 2887999.65 1461602.598 3624873.778 1075327.046 6337343.332 3188550.88 2100968.444 0 0 119193.1171 220978.9237 849900.1639 824689.8612 348617.9125 18423.89427 15464.20297 798040.5813 6620426.493 2698213.228 1233630.866 972611.5344 1381204.508 1246240.882 2376291.119 4346645.9 4259006.126 411786.2081 6556441.552 4295790.658 1345968.624 1106250.652 2034783.221 5239090.474 1088877.42 2535461.416 508933.9728 37956.24908 1649907.972 1483969.491 400417.9482 1894487.517 2449686.64 2560968.952 776353.123 696985.731 3943280.028 1702464.599 5279468.816 561527.4838 4419785.599 2471641.979 3522939.081 2209835.319 2662573.04 1967394.09 0 0 44370.25335 107122.4236 908465.8172 512835.0568 248142.0794 170493.8434 197943.5883 441281.9698 3107363.709 702406.1751 401369.91 435172.9424 3778308.268 6673971.344 2401720.076 2822905.845 381213.9047 2118628.101 1788715.895 5502317.427 3296368.588 2445929.399 3959689.101 2136597.12 3105633.196 498808.7703 316994.4262 5157259.324 2906846.304 1733639.77 998673.311 4899970.609 1052050.969 2108959.638 2956172.473 1730931.965 1031299.201 2929110.567 2187233.412 3298834.909 3347350.326 6973735.589 3714796.841 444504.5385 0 301901.7725 245890.7476 591304.6428 0 C00346;C05678 Ethanolamine phosphate;O-Phosphorylethanolamine;Phosphoethanolamine;O-Phosphoethanolamine;1-Hydroxy-2-aminoethylphosphonate M+H;M+H Multiple InChIKey=SUHOOTKUPISOBE-UHFFFAOYSA-N;NA 142.0264 279.1 3;3 142.0338_288 475592.4508 0 581629.3906 0 0 0 0 0 214427.6045 385946.3399 583957.1587 0 0 334283.8514 0 0 0 0 758387.2185 0 468865.0072 547662.8632 330419.8424 0 0 0 0 0 0 0 669089.385 0 850328.8122 0 0 0 786581.1393 0 496744.5502 0 563557.3061 0 794361.0827 0 0 0 722312.7319 576007.9867 656112.589 887133.2954 631193.2804 477713.0066 582728.6926 669176.6576 0 679680.9032 0 625310.8095 0 897327.9701 497404.7707 0 567129.2108 0 0 0 276593.8231 0 0 0 0 0 0 0 187692.7923 0 0 0 0 0 557592.2772 0 0 0 0 0 0 0 0 0 0 0 0 0 318307.7716 431525.1428 852775.1204 516272.0375 602006.2881 618722.4817 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283407.0504 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363242.9105 0 0 0 0 0 691853.9096 761986.351 734829.1468 553858.9919 735475.4121 600601.9253 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 677869.0671 0 0 0 0 0 0 0 0 181802.323 0 0 770245.2831 0 0 0 0 277464.153 370415.5168 554272.2952 717636.7734 978362.5709 671283.6379 C02026;C08722;C10522 Deoxycytosine;2-Deoxycytosine;45-Methylenedioxy-6-hydroxyaurone;Pseudobaptigenin M+2Na-H;M+2H;M+2H Multiple NA;NA;InChIKey=KNJNBKINYHZUGC-UHFFFAOYSA-N 142.0338 288 4;4;4 142.0348_121.9 2309127.306 1545618.086 1503981.289 2184838.008 12357750.6 12207890.78 2677746.861 5981033.666 7406334.317 12851581.67 11759244.11 9814175.367 10447091.57 10966572.52 6551305.432 19093201.22 10496760.08 3327309.334 6875589.736 5620145.55 10621052.52 15720109.4 4443616.731 4267173.115 13037683.67 13637676.96 5648493.589 9022798.772 14948281.33 11832851.33 10124528.12 7983170.685 12542781.37 7271467.13 10621322.53 8869336.829 12375020.53 9482252.104 2887906.024 4155590.014 6103103.461 18117529.4 15269699.06 15255579.13 18204962 14695295.12 2817578.672 1485623.295 1969576.5 663052.7748 4603227.11 675436.4651 1994350.731 3791524.534 9252952.743 4873878.45 8012429.705 7119368.411 5902683.148 10140442.6 2681704.223 3565080.53 8222068.974 7852062.603 7411572.841 4007298.825 5494150.498 7942446.108 8736932.72 8441868.871 5918736.023 9428977.59 3442848.296 3242203.467 8303095.735 16486705 11253973.28 8395409.672 12305809.39 15437833.59 9167201.161 8925741.651 16773572.72 20098461.18 9131746.728 21104913.25 11971199.86 9427294.268 7985120.619 20500012.82 7336016.569 11552590.81 16289739.58 17528134.62 4025667.352 3403769.579 1551984.417 1340128.156 1779734.128 1923227.866 2538909.91 2565022.87 12795613.15 4138292.222 9768715.715 5866217.367 7028509.592 7490487.502 9024031.258 13065972.66 11958336.71 8017798.399 20141043.88 13140714.93 7032693.945 8120930.671 6510462.033 8226523.643 9727531.36 8252775.488 2425400.149 2295886.956 8847030.201 6988285.48 13883167.1 14854632.24 7653131.52 11915730.69 25359799.5 21533618.98 18891139.63 10237394.78 14539073.25 7240488.378 15936696.68 7636348.735 8381934.875 8316309.707 10805391.21 9230933.206 10124577.92 11608303.72 2245858.373 1902312.848 1595101.41 1035848.394 2481444.809 2076751.806 2491669.666 2272975.072 10316371.29 2612493.17 3377188.679 2905458.383 8868436.508 13299050.05 10090137.3 13919132 8264858.624 12077953.32 13829651.88 16465074.6 13719781.52 10183682.65 7737852.703 11635529.31 7227587.209 2401539.629 2836243.967 18164728.52 20583583.89 12537624.87 4062622.727 13461253.45 15888234.31 18501281.11 12640422.99 7469702.911 11050648.1 10636157.74 13944071.34 10901648.7 9534486.481 9707304.127 13323434.88 10467216.04 8930911.695 2640487.847 1638959.907 2352881.491 1144256.442 C02026;C08722;C10522 Deoxycytosine;2-Deoxycytosine;45-Methylenedioxy-6-hydroxyaurone;Pseudobaptigenin M+2Na-H;M+2H;M+2H Multiple NA;NA;InChIKey=KNJNBKINYHZUGC-UHFFFAOYSA-N 142.0348 121.9 4;4;4 142.0485_120.3 775729.2158 14779552.96 13603359.7 13880490.05 2001412.051 2534902.255 1866940.619 1452086.242 0 3294165.993 1890486.678 1736977.061 1968322.077 2493803.964 1762029.976 4010428.555 2657241.58 1769820.496 1246597.772 1363308.319 1878962.987 897441.0889 1609649.474 1308911.107 2522320.369 2696589.277 2641126.777 0 2854932.998 4250442.001 2863088.754 2383281.713 1355338.821 0 2416109.098 0 2171585.164 2025282.474 963685.6099 1604340.208 1609435.969 4120293.866 4191337.592 0 3849975.535 2549715.87 7499949.915 21018436.01 22541354.15 12086342.93 11452239.71 10678649.96 9519645.028 798708.6082 1198635.185 1121978.156 1451825.088 1348255.808 1180677.187 1571876.418 11265988.81 487760.4383 1129878.4 7989313.944 364925.8199 9243593.866 8208078.48 432774.5552 0 561376.2343 7297601.358 957301.1001 15887283.04 15041286.69 709624.5068 1673579.268 804874.1204 16056429.88 1135640.847 2372545.768 1851929.92 1473619.964 1376073.592 1695340.59 1002371.833 1898278.004 786371.2925 1260837.024 293187.7788 1484240.583 462499.8735 480158.8231 670031.8524 760547.0237 10617364.77 9531135.319 9487466.297 9164530.068 10347563.58 10104722.51 18283370.99 18050022.96 1288454.392 0 0 0 927652.2866 872692.4284 905091.4201 538789.0942 900341.2412 1219623.854 1322423.792 2245123.443 157926.4371 0 895737.9857 0 0 703101.6277 16850377.68 15140480.04 0 0 3089557.556 0 1479839.547 4172932.468 9430548.456 9923788.53 0 0 7248321.466 499247.5797 4320900.412 0 180415.9333 340087.8269 673765.2858 418875.9632 379834.041 698818.6238 11728939.15 11273086.67 13343142.51 6283061.753 6252973.309 6111551.036 7098918.877 7011453.226 1389868.381 8512552.397 7539233.11 9692154.226 816249.983 1076422.109 1258844.911 770359.7086 1253651.666 1499372.319 1250398.905 1368262.884 1655874.727 1396681.736 1214770.278 2321935.742 831088.6411 7148582.948 6375888.703 1393477.772 2461956.694 1682430.624 13629343.99 1581139.424 9126658.954 29561938.25 1343941.622 707428.9769 20034257.44 1014433.344 1132335.176 837827.8887 1010153.449 3483666.879 2545180.872 1538618.66 1245710.732 6477936.258 4079458.667 6013378.52 4630779.744 C03824;C04226;C09960 2-Aminomuconate semialdehyde;2-Aminomuconate 6-semialdehyde;6-Oxo-1456-tetrahydronicotinate;1456-Tetrahydro-6-oxonicotinate;1456-Tetrahydro-6-oxonicotinic acid;Gentianaine M+H;M+H;M+H Multiple InChIKey=QCGTZPZKJPTAEP-REDYYMJGSA-N;NA;NA 142.0485 120.3 3;3;3 142.0518_253 536649.9772 571951.171 391761.2481 413554.7642 2573555.746 2255516.099 3125911.583 1785806.301 1290035.547 2834961.15 2983376.651 2828483.475 2258329.208 1405736.539 2018496.897 2835397.38 2018703.241 1265730.821 2097064.528 943086.0575 1910905.404 3369615.265 1617016.302 1771666.897 1631110.467 1995766.755 1483935.683 1492991.964 2120650.513 1676878.42 1917535.875 1399798.959 1560866.065 1410972.92 1616750.409 1341021.646 1420492.436 1631450.103 1351391.927 1919298.569 1774307.13 1294106.569 2677324.568 2058547.347 2274007.651 1945019.313 0 233702.1698 129351.0147 734339.395 689458.6866 611184.5105 2751809.53 1004751.247 2185539.311 1964097.068 2625808.77 2255590.357 1669589.207 2393199.856 2167893.018 1778332.002 1749490.298 1498048.842 2527576.553 854452.8383 1437404.136 1059716.353 1208350.93 1674367.379 1451842.862 2673349.367 2520215.598 1047808.54 2089823.988 2254067.884 0 876676.5976 0 0 1982868.159 1532393.505 0 2430059.543 1570290.604 900733.3527 0 1391669.198 1440297.209 1143564.986 2699499.406 1669863.28 0 3417547.281 320180.0197 314860.7104 464862.1485 317800.1173 512271.6608 504221.9965 2356047.091 3551405.233 1945519.802 1723943.33 2033163.45 1137218.871 982993.7858 0 1586751.199 0 1721062.131 1676120.306 0 2229107.606 1951444.713 1716942.306 1178656.225 1419239.768 0 0 1884799.249 642779.8747 1706021.919 1477865.835 3059591.33 1832593.076 2531275.713 1556186.968 0 0 2459780.52 1098046.896 0 0 1287085.021 2467521.227 0 0 0 1944602.475 1459516.959 1988583.434 444445.3119 549438.3207 302004.8572 408744.0754 730622.4727 543281.7768 747610.9081 1707414.027 1341490.501 2156982.489 0 1016546.745 1437314.364 1672052.103 1351227.874 1853574.937 1379131.719 0 3462410.994 3092672.101 0 0 1839049.692 3665049.426 1205962.9 1799853.311 0 2133546.237 1906613.37 0 1138522.244 2140642.462 1414848.285 1972720.303 0 1426498.219 1207993.817 2404418.815 1847210.69 0 1539628.04 0 2131572.376 2051676.206 1004624.042 445353.6086 649019.6959 618605.3611 1055427.087 C00651;C03623;C06034;C10029;C10244;C15052;C17576;C19239 4-Methylene-L-glutamate;N-Methyl-2-oxoglutaramate;4-Hydroxy-4-methylglutamate;57-Dimethoxyflavone;Chrysin 57-dimethyl ether;Agrostophyllin;7-Hydroxy-3-(4-methoxyphenyl)-4-methylcoumarin;7-Hydroxy-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-2-one;3-Keto-scyllo-inosamine;Ethyl methanesulfonate M+H-H2O;M+H-H2O;M+H-2H2O;M+2H;M+2H;M+2H;M+H-2H2O;M+NH4 Multiple InChIKey=RCCMXKJGURLWPB-UHFFFAOYNA-N;NA;NA;InChIKey=JRFZSUMZAUHNSL-UHFFFAOYSA-N;NA;NA;NA;NA 142.0518 253 4;4;4;4;4;4;4;4 142.0544_119.6 0 3353576.374 2591098.236 2630838.733 13012745.28 13040498.86 4670284.868 8565399.421 10482772.11 13658252.81 12542703.75 12208851.26 11878810.24 12084206.58 8707039.514 18569197.91 14624945.34 6179093.395 10030971.34 7440880.828 10275991.34 15704202.32 6547578.045 6510255.383 12646555.36 12543040.98 7826835.021 11177823.15 13242563.1 14552092.75 13730316.67 9740076.398 12966636.39 9231839.751 10416901.25 11501984.61 10117825.5 9563569.573 6174308.219 7739448.317 7452952.363 15478474.64 18121169.25 15310790.6 16383956.09 13887876.33 2840556.341 2625006.221 3028473.803 3415199.178 2861588.906 2687562.879 5911160.174 5942774.659 12744370.91 8368793.152 9879564.561 9930910.873 9981436.689 11293754.2 5289583.736 6830372.989 11594170.16 7184403.826 10773697.54 6645218.026 7652572.1 9118111.003 9290156.013 9005410.296 7468499.058 11708011.18 5216826.167 4958682.271 8195468.119 13932612.13 11919171.44 7976095.505 10927747.81 16104480.06 11344245.52 13478421.37 21521864.11 17594970.43 9970560.308 16509239.49 13217727.78 10325217.24 10378509.08 16844595.29 8140570.266 11900490.74 13892017.53 14635750.83 3031938.223 2497331.927 2322441.052 2494422.233 2622498.102 2573565.396 4491514.191 4691194.868 13109304.23 6617943.454 12510959.87 10392162.52 8948298.521 10167604.4 10863559.59 7403436.914 13952107.62 9909970.381 21268499.02 13548069.53 10940582.28 12061110.49 9530820.165 10145067.94 11152268.16 9994758.18 4368459.719 3956863.102 9910422.16 8925409.05 12122704.16 14394486.81 9465573.311 11610122.8 16524507.71 18162511.39 19512009.09 11969986.65 13467476.78 8840394.838 11940794.87 8847726.258 8064319.192 9168023.745 10900936.97 10332478.92 10445807.09 11321457.19 2780981.278 2736036.684 3042417.341 3942799.169 3751564.263 3623941.521 4615373.032 4556304.27 12168990.29 5436041.983 6144218.213 5633048.332 10786539.26 13782807.35 11856648.41 15122907.89 11538314.42 12936613.29 13204249.77 15859089.03 12654246.94 11772695.95 8739291.311 13611000.25 9349440.233 4642906.962 4371461.456 15306162.28 17174788.55 15749029.37 7853652.025 10212518.81 14610292.27 14072051.42 12154801.36 10720810.47 10255382.66 12019326.48 14052515.8 11342573.44 10961415.05 9499034.788 13668609.32 9150102.002 7851039.298 3974785.096 3691704.601 3631877.734 3111459.171 C01630;C02243;C19239;C20568;C20570 Xylobiose;8-Oxocoformycin;Ethyl methanesulfonate;beta-L-Arabinofuranosyl-(1-2)-beta-L-arabinofuranose;alpha-15-L-Arabinobiose M+2H;M+2H;M+NH4;M+2H;M+2H Multiple InChIKey=LGQKSQQRKHFMLI-BCPXLOOFNA-N;NA;NA;NA;NA 142.0544 119.6 4;4;4;4;4 142.0652_45.4 2719567.16 5606396.032 5079861.333 4548985.531 0 3437268.629 2176506.358 1550826.199 0 0 1751218.46 0 1083000.42 0 345628.1703 1069007.875 0 0 0 1558761.001 3444276.665 0 0 0 0 0 4923059.457 2460049.041 0 0 0 167648.793 787602.8959 0 0 0 899546.9215 1399261.482 0 0 0 6770547.929 0 0 0 0 4496336.492 4253877.678 5541170.111 6109229.573 5497728.812 5377433.543 237406.1562 1530623.222 0 1075611.675 1323235.491 1118366.156 573927.1769 4788130.893 0 827386.9084 0 1577869.705 0 0 1133550.277 7606167.02 298303.7499 3407665.739 1107187.491 0 1752525.102 1097804.87 2188832.107 0 0 447167.812 891476.4615 2096180.001 2614072.959 426006.1421 642330.0353 849632.6721 1075607.893 2160626.758 1745924.667 1044006.55 362483.3131 934519.883 2033162.817 972545.0451 2226504.792 902035.6448 4442777.524 4100386.929 4791456.355 4643392.161 4217405.493 4473426.548 560586.0879 1586152.613 0 0 1621738.523 271040.7343 751452.4169 264170.2392 3410181.392 0 8033012.663 267928.9798 0 1020746.983 1329123.034 891903.8663 1290416.961 6534275.317 0 3910486.527 207830.7506 1966598.445 314988.2764 851614.5906 5027349.963 2913349.13 298685.4068 0 1457890.9 6267676.736 1815457.224 500774.1469 1323768.479 638982.7957 993307.4628 344462.9229 850217.6222 588122.9294 520956.41 1111424.654 935922.455 1894578.69 4248131.652 3960108.965 4907911.895 3755143.489 3243361.586 3222000.868 621076.0378 772669.2144 0 2479113.474 0 950014.4815 857140.4226 0 0 0 3372541.419 1133648.603 1359965.734 2380576.783 0 0 0 0 3264323.197 440246.2677 725708.2574 960955.2143 2131218.496 0 1421077.375 473259.937 1809247.866 2533184.556 0 1883807.646 1252606.812 1331920.897 909479.1246 4439563.261 2094876.946 0 830355.715 450481.9375 0 3196259.245 3016462.755 3749960.395 3777381.396 - - - - - 142.0652 45.4 4 142.0863_45.7 14415427.21 20067207.51 8057738.627 11103427.79 9926332.122 8423813.686 0 2153363.696 40160061.09 2518640.495 9435003.215 52287392.61 456015.0304 2265719.958 2701300.761 10224981.61 16577762.94 1783553.351 1728155.974 464780.6573 10734295.81 0 425925.6159 948478.5529 6299960.525 6290748.226 13690670.02 2735362.557 1098808.675 754559.6023 306820.7523 0 6850157.975 12794642.71 1598516.486 10575997.83 3565848.527 0 0 0 0 317960.7666 1927134.994 0 4239332.062 4416024.91 5553864.322 5812549.701 9646584.62 36098654.52 10417400.51 14389534.85 4669200.989 6642437.041 0 3027098.369 10356968.33 14965518.46 0 4094633.09 7812144.986 157315.6395 19736318.25 0 0 0 18945899.82 4087556.622 26564051.09 0 0 0 3817447.948 0 3705731.976 14639137.1 0 0 5694707.77 6743070.406 2052579.09 0 4703035.124 10189041.23 8950382.836 7944760.691 6170872.283 9976720.056 902479.3144 0 0 9607642.025 7720441.972 5278249.848 4032772.677 9761138.683 20653404.73 9161562.625 4403813.91 6980089.166 3697466.932 3710687.998 5726985.463 16083194.48 4265784.944 4060410.061 5073600.52 2828582.16 2647280.546 71283291.62 2909812.545 2993810.58 3478224.477 4061150.487 4053245.079 5714369.161 3279905.004 4222764.736 5010692.683 3146133.235 3366614.536 2913182.723 5244633.577 3049379.26 3896356.632 15823503.42 2559986.623 11690140.82 6779739.983 5688566.328 2783563.052 11860171.07 7479545.874 3577117.238 4079803.99 2581350.382 3179966.205 4743616.012 2389258.93 3927252.995 4384710.437 4162193.463 3443274.16 4026111.965 8103697.679 19962798.31 19608701.12 16758374.05 2286676.832 2971217.251 2602355.618 5680817.27 10106792.24 0 2225450.673 1518074.934 0 10566116.18 4628207.408 10435754.63 1546721.879 3776488.549 0 0 0 6902537.814 844069.8545 951052.3167 1575271.988 0 14778434.99 2005372.444 9376315.255 0 11076175.27 0 0 7092450.269 0 5330071.712 44752767.1 15107506.13 0 18042857.08 0 0 561758.7484 8016973.098 8951802.213 18280423.07 17729226 C07505;C08287;C10128;C16821 Ethosuximide;Hypoglycin;Hypoglycin A;Hypoglycine A;L-Hypoglycin;Arecaidine;Guvacoline M+H;M+H;M+H;M+H Multiple InChIKey=HAPOVYFOVVWLRS-UHFFFAOYSA-N;InChIKey=OOJZCXFXPZGUBJ-UHFFFAOYNA-N;InChIKey=DNJFTXKSFAMXQF-UHFFFAOYSA-N;NA 142.0863 45.7 3;3;3;3 142.0976_14.1 98220.08903 57938.98327 675752.0847 0 45306.04408 44693.28987 39950.85939 58055.44017 35951.15666 56518.20907 0 0 41523.21847 57789.46025 0 44068.62269 0 0 59048.56935 35418.05133 0 0 52686.58611 49668.63415 0 0 54152.18667 50568.67418 38070.51953 30632.70362 46100.08924 46139.34094 1659351.96 47061.14504 43654.57067 41115.58113 47911.3186 0 36185.5214 1069369.385 50071.07866 0 0 53755.54592 47554.38775 0 42412.7201 36018.28165 45255.18487 160798.7215 92742.55074 72981.99792 119753.2205 53172.94161 106827.0404 35204.70823 91297.83965 53439.71081 62504.08922 105287.632 123926.8303 52976.04054 75007.01863 207574.5635 153077.4279 685846.6918 108173.0122 77510.14517 19328.47657 46900.97841 77407.36397 100853.0272 122698.0752 103616.5713 34484.08495 114125.6608 67556.53611 139988.4146 113261.8367 67271.28939 50842.4644 51835.6311 63173.89932 143918.3521 104961.9657 155447.1698 1616381.529 100754.8654 70417.08717 93652.56861 94727.7293 141806.1406 112586.2524 118535.4364 76498.50095 92664.02128 112676.3303 184561.0981 79606.77784 126351.2503 140989.434 124857.5581 159718.7156 50165.58921 0 99230.80316 138723.8782 81477.20425 117646.6301 68787.4427 803887.096 94561.35941 37904.06848 85558.00082 111337.804 106409.3555 114247.1927 90560.03022 146213.6777 176636.4355 164135.0411 150088.4478 137684.1801 129821.3254 65339.44186 0 57741.4784 176027.1857 64248.97296 127512.3568 114422.3152 71333.34175 155895.4522 813202.4376 71771.8839 147823.6277 130626.3004 61036.43098 84343.91601 104204.8718 115493.6531 97610.5518 86886.87182 137562.0358 125852.3718 142175.5162 77220.19359 67017.62265 126192.2039 113255.2977 121651.4902 166482.3695 94838.16283 164542.2464 144919.7584 96439.7964 100419.1128 179873.3471 56465.00396 195278.7504 114863.5359 238245.4603 171780.9696 145728.8311 154237.303 155976.8091 190947.7351 156401.9851 123294.4029 187067.4888 64326.21779 110167.6124 136954.521 133919.673 174594.561 280200.004 160016.3932 136984.242 402866.9724 133080.8794 209503.5681 145636.3656 122108.8639 111708.1527 114989.0247 63840.77422 84016.40366 97562.59107 120109.2987 101173.6969 139695.4609 C00860 L-Histidinol M+H Unique InChIKey=ZQISRDCJNBUVMM-YFKPBYRVSA-N 142.0976 14.1 3 142.1227_160.1 6824481.475 1098725.109 1719198.181 2226417.891 2976225.608 3087295.256 3347094.289 1495489.306 1979473.721 1236703.595 1999124.72 1241397.531 2861520.633 2116913.624 3132116.736 2053901.374 2136978.611 1271309.225 1369102.951 2780524.165 1285234.407 2763731.988 1970440.192 1996190.568 2798063.466 2097744.656 2690819.57 2923924.271 1798971.902 2540690.929 2511808.906 2589120.564 1374243.571 1748014.814 2286710.716 2542382.894 1658506.61 1776751.698 1715121.694 2000051.003 1848142.475 1874440.27 1560600.44 1285775.862 1887730.331 2495445.74 1240408.951 1111482.661 1209754.441 1508324.49 2905121.648 5644239.008 3551358.644 3242600.555 3497301.022 3348840.244 2290071.384 2595377.48 3053267.569 2814199.466 1806936.444 3158852.137 1971837.129 3491419.251 3700180.437 2688559.129 2872233.965 1621333.815 2351721.031 2269355.128 2225194.081 1172341.698 2130734.75 2434971.042 1744081.033 1615233.074 1933183.958 2796235.717 1521334.049 1945148.222 2774290.44 1657616.603 1906000.58 1898544.874 1241545.086 1631608.577 985909.3456 0 2179095.401 1067552.505 1902064.491 1803955.307 1572873.518 1881228.016 1704232.115 1482378.184 1531783.057 2729505.828 2609849.443 2196698.455 3564209.566 3050457.586 2271676.108 2623874.434 2109411.06 2595860.169 1134135.676 2459293.698 3174769.352 2561092.056 2180580.562 3291337.176 2385259.007 2056700.609 2479222.084 2535525.511 2776905.419 2205494.265 1983355.648 2351003.215 2986390.015 2531166.689 2152080.617 1963921.431 1647422.763 2282033.178 2082739.367 2454302.819 2319026.224 1433048.581 2266771.299 2206883.678 2615780.357 2063623.082 2683607.774 2179317.619 0 2329427.793 2866497.671 2294431.332 2396158.843 3275985.129 2286037.181 3264353.992 0 158274.5909 1843835.824 1748595.688 3140887.15 2601479.985 1820931.196 2000342.76 3040372.567 343726.8482 2272188.898 3382071.611 3016268.512 2012956.477 1950103.036 1616748.481 1892875.64 2452261.542 2195603.414 1393776.587 3308951.806 2188746.898 2207443.664 2328333.586 3132227.883 1349852.145 3228854.917 2128111.578 2124276.974 1967174.656 2131593.863 1925003.63 3013627.077 1464759.13 2843490.376 3461560.604 2950739.222 2616200.401 2203668.742 2874063.733 1748865.463 2743548.554 2368607.765 2050338.459 1344284.58 1141013.949 3840828.619 - - - - - 142.1227 160.1 4 142.1227_17 848999.6971 3234545.337 2237487.261 1928908.947 12198288.68 12567638.96 1855691.738 1187218.321 1969534.948 2834346.096 2029316.215 2525052.636 3627666.155 1047768.096 2822787.643 2953999.175 2590680.174 2250300.215 2329682.102 2279172.158 2359969.13 1831176.794 935815.9674 2047798.036 11217968.1 11327476.2 2266414.959 1798698.941 1896947.408 1935250.337 1979922.073 2188899.733 1927525.425 1985418.605 1809705.598 4293180.609 2049737.27 2051100.057 2543567.634 1844522.882 2150671.452 2361980.708 2420710.452 1888308.289 10734339.63 11118971.77 1736231.729 1666580.804 1470408.956 1422597.431 2266860.385 2550295.711 10366393.88 10050209.68 4002299.21 3890246.897 2417034.243 2741824.63 3765743.754 2829054.894 4006844.458 3457885.286 2468975.213 2320599.112 5078091.711 0 1999348.019 2263311.221 1890728.353 2039546.49 2039677.385 3506667.198 9046358.358 9128775.363 2550136.921 1823846.131 3321403.391 2695604.595 2873122.898 1804996.077 2905910.826 2339341.876 2861912.774 1628925.335 1692330.063 1760293.343 2221127.235 2068005.897 1477427.085 1876623.536 2217339.457 1519338.554 13158279.9 12754489.71 1733481.487 1571493.675 2223504.789 522029.8851 2082141.027 1922302.977 9829309.02 9526548.481 2387884.844 2836319.176 2359979.789 2539051.954 2083637.191 2471351.364 2378761.149 2533461.941 2358505.06 2303208.913 2284569.023 2299193.896 2383629.279 2124141.272 2265432.318 2367459.18 2102084.641 2350032.513 9117092.533 9012890.732 2216459.025 1947057.561 2270956.36 2112911.229 2451847.882 2294234.786 2082014.322 1900554.534 2520203.669 2224997.782 2022199.674 2009171.472 1996573.399 1970807.558 2101746.921 2194505.282 2244352.172 2506196.601 14912819.6 13501032.33 2163413.078 2094828.174 349572.5649 2031378.372 2188787.516 1922957.358 7561067.467 7451099.781 2390905.59 2456398.347 2430152.859 2750315.431 2001941.411 2005975.665 2027959.314 2022922.629 1936320.708 1734470.98 1931253.452 1944237.871 2326454.893 1850951.067 1786204.85 1888237.633 2052171.257 7545329.76 7604146.692 2635642.814 1911427.897 1845270.124 1877571.712 1818399.627 2142783.654 1662989.305 1797614.29 2234127.494 1629159.162 1854798.121 1693200.357 17319191.95 3016117.66 1862290.685 1978381.274 10710139.94 10885976.29 1961578.108 1586588.7 2884198.407 2324826.321 C00729;C02066;C06179;C06182;C10864;C11359;C12440 Tropine;3alpha-Tropanol;Pseudotropine;Hygrine;()-Hygrine;Pelletierine;Physoperuvine;(-)-Hygrine;Trachelanthamidine M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;InChIKey=JEIZLWNUBXHADF-UHFFFAOYSA-N;InChIKey=BKWVNPXVPQOROM-MBPFSUDVNA-N;NA;NA 142.1227 17 2;2;2;2;2;2;2 142.1227_215.8 5456293.636 2948720.025 2590972.454 3219101.927 0 3711539.721 679929.7178 2991530.306 0 4025518.573 3066847.902 5659446.275 1829452.695 2471756.51 4457774.032 2818025.85 2704316.446 4488273.043 3915665.09 5684064.731 1536268.312 2628118.422 2985620.733 4360404.754 6008332.987 3857554.779 4555924.001 3138191.905 4744418.485 4945305.75 5338727.145 3304706.157 2593211.583 4733089.86 3075289.982 6109848.502 6243002.569 7236392.27 2022427.478 3902805.412 3679087.087 4643796.23 5982116.112 2772475.714 2563323.389 5428678.982 3476159.293 4878968.873 3643119.009 2244953.104 7198926.116 4345257.591 2797891.838 5116346.913 5849119.504 2658572.198 4504593.377 2269462.928 5048349.544 6428873.651 3890055.146 5374702.448 3756431.174 3712109.504 4106320.027 2354500.922 3925352.175 2251876.456 4294979.238 614570.7432 4338006.951 5177776.264 2961508.226 3866268.209 2176853.584 4122566.01 6127040.283 4143284.989 4190843.51 5450717.682 4051108.689 4901164.012 5850106.226 882994.9844 3707235.427 4110347.446 4797028.91 3804191.175 3127083.959 2254343.419 4293768.787 3465612.813 6056248.819 4016992.03 6553731.492 1160598.346 4213961.769 3228398.46 4557020.271 5235700.211 4444309.568 3313134.817 6748174.213 5244126.524 3263930.607 4838325.481 4493308.303 5593042.494 3017731.679 1738243.225 3968718.843 5019673.57 6129512.177 3948170.288 3739552.657 2163898.087 5449175.763 2574142.746 3082514.649 3720112.769 3538639.01 4992218.317 4882418.19 5010470.854 3438898.549 3352729.092 3938275.821 4962563.632 2110809.629 5374013.541 2575761.929 603069.7416 3686775.207 4771505.295 2338804.126 3165864.148 1926558.423 3740717.633 3514357.982 2560830.543 4418431.732 3443629.68 3958579.373 4409647.796 6071735.472 4340649.96 7144320.215 4556754.634 5056818.51 2970283.843 5151758.459 5481151.345 3185845.913 4208795.76 6631574.653 2706981.257 3524140.108 3366392.469 3182249.824 4381363.588 5453825.778 4222000.293 2120013.157 4008376.099 5397873.228 2070407.72 2439380.387 4926022.922 3860330.757 3478640.307 4004747.332 2996648.832 3654292.777 3959758.598 2797443.573 6850753.9 3178222.082 3822662.254 2676826.772 2006559.657 1607700.008 3886069.166 5180533.632 1322605.44 4132894.11 2543792.367 1543856.124 5827435.287 5040600.771 6516972.106 3128819.172 - - - - - 142.1227 215.8 4 142.1288_48 0 0 0 0 0 0 0 0 0 91459.65361 0 0 3040419.539 1636972.72 1509507.458 902924.6229 525418.464 0 0 2596520.004 1153193.206 0 1767390.473 1282464.848 0 0 1354356.536 3068349.92 2441174.505 0 283209.9695 456578.3548 2916164.444 855008.667 0 0 1092142.673 124669.4173 705229.1383 0 0 1086853.573 1575596.612 548082.538 0 0 0 0 0 0 0 0 157221.501 0 2817297.662 738912.4734 2040250.932 601398.9643 0 2185038.603 2544282.184 175337.0075 0 0 2885016.494 0 0 301599.7191 4576415.786 996716.2076 1822343.562 878887.3613 0 0 1423896.86 2191405.942 2626320.071 199019.2752 1116255.717 5252549.554 711009.3897 1011358.507 773712.575 1202946.862 2151387.642 1267349.06 192143.5377 3552604.713 453478.2618 1359846.332 871490.1768 1320376.973 0 0 0 0 0 0 5366811.738 1961275.795 0 2577940.196 1989640.832 0 1041110.214 1729167.158 0 0 2419917.312 0 1269724.571 0 3462768.044 2032674.032 4616379.817 298604.1772 3037598.759 231658.8986 897272.492 0 515427.0209 0 1181996.65 3275600.205 943285.8553 1067708.384 2544476.301 0 1784462.67 1031700.756 0 4544713.744 1636780.062 0 960840.6318 2112723.569 928776.7267 3929284.197 0 0 0 1200462.925 0 0 0 0 0 0 0 0 0 2241426.693 524452.7431 56085.57803 1307938.501 4619335.576 0 0 355711.5317 1688969.487 0 204996.6797 0 0 0 1083119.988 955097.1741 0 0 2416690.549 2443801.971 342836.7548 1175724.21 1592990.129 4117189.187 1625554.594 1180763.789 229622.3025 0 1783981.496 2084634.423 2488497.869 1380610.64 0 66354.19473 0 0 0 0 0 0 - - - - - 142.1288 48 4 142.5017_150.5 0 0 0 0 1542211.137 499741.5194 249549.4849 379728.4008 1463375.44 1375343.61 731532.865 524757.5099 824760.6722 1766011.684 698301.9471 1717950.849 252466.4315 0 1472198.962 1005942.637 853346.1867 869939.186 841018.9604 911655.7949 1174526.612 798789.8348 1273123.054 909210.189 1358849.807 1909779.154 643535.6599 1187553.674 1467559.173 763162.2855 915101.479 1022060.24 1579571.979 1591209.507 1305860.328 1271622.469 1896813.543 936233.1984 921169.6386 1474725.048 885580.7698 1275888.554 1157696.226 703779.9171 870327.8626 1789711.192 1555997.439 0 708830.1905 1017424.293 781990.2097 0 0 0 1538072.997 541634.7506 0 1162479.064 1383047.579 1655391.597 1700013.235 1172121.023 959922.3482 1471784.214 1542337.758 990271.6544 820321.4775 1695504.48 860100.1527 827263.7038 958990.9068 1303946.623 1009171.502 644866.7752 1083788.825 1203759.388 1067374.407 340575.4975 1066030.916 1548224.071 901608.8651 1391656.655 1464272.16 1011637.709 728784.4283 1291732.447 431488.2868 1210055.277 1396907.67 922150.8207 424142.0045 738437.2366 1001727.965 543047.6904 649812.994 1068033.194 549986.3557 1099554.333 1312580.517 956971.1657 1128747.204 877482.2678 666168.0258 1293991.215 1403621.92 611183.786 745793.6173 452512.4319 822181.9455 804593.2278 1065832.323 977191.8384 1181521.965 876694.816 1574164.617 795418.5714 606260.405 1047439.627 1453866.644 1197306.465 2369230.575 1438033.252 851831.0358 987187.3452 2306758.141 1849798.896 1328872.883 1486324.324 2155294.019 1096609.05 1696704.435 1091779.323 1208585.928 1072676.646 1412940.157 1351360.191 859597.4379 659354.0031 0 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225747.9132 875373.6664 285099.43 864051.8525 503210.204 653007.2085 1163644.292 316282.6713 534381.2404 538400.8461 942985.8269 265120.6609 583312.5387 1446612.749 1111182.632 472340.455 488893.1265 363960.0005 984115.0381 309347.134 1130763.52 744773.6182 284118.1538 1333765.988 620596.8489 1129830.366 1495934.605 744321.6871 0 0 0 0 0 0 0 410754.7536 819528.0059 827353.4364 468443.6169 670404.1614 495747.967 478876.5899 663604.5175 885561.4534 827442.7653 2309956.137 676300.7992 1038198.65 330892.529 787773.6593 664577.23 1448372.384 345626.9286 773400.3127 426786.1033 559616.218 0 772150.8303 0 0 0 822007.1615 0 1090483.492 594446.2425 385138.6812 1559704.897 185268.7679 601546.9508 624328.421 566289.3439 829179.2581 384144.8512 640207.2762 743740.8956 592490.7258 0 86153.00153 0 0 0 0 0 0 1129332.532 750747.5658 813686.1593 670149.0873 1316086.944 1163790.745 956189.7493 532501.8596 0 435209.0571 0 666572.0354 500161.3583 379081.8743 409743.6426 611274.9572 677353.3602 752439.6129 441915.1129 208097.7112 469607.2605 392157.4676 609721.2609 1162889.246 0 716734.8921 893517.4376 0 0 248323.6265 440934.5013 689625.4771 715686.7453 483971.426 651438.3541 564202.5128 469151.1082 373230.6216 647176.6879 0 0 0 0 2604990.66 0 0 402745.5508 271387.6769 756240.4789 636968.4914 470689.4827 775524.9684 1185891.916 421002.0205 564951.4128 415469.1446 0 0 537930.7782 573498.3679 0 0 0 0 600694.5692 456852.8578 543645.7505 0 0 0 0 452777.6165 0 663749.2464 0 0 0 0 639898.4219 580376.8852 0 752577.8501 852028.4222 694914.3633 0 0 0 0 383760.3255 - - - - - 142.9495 288 4 142.962_11.2 625183.7393 447805.5496 463427.8297 387914.9847 328051.3479 372405.4407 263450.5872 219089.8628 223633.4666 239560.5961 312119.5963 301169.1295 255538.1655 238054.6357 224301.8445 248545.7182 242720.2194 243952.0765 173105.6191 240883.0842 226640.5646 289358.3723 222333.0836 206744.363 242515.6467 186186.0131 236699.3918 221864.0534 203555.6012 255672.8057 226578.4693 214539.8285 194089.1908 185847.805 210899.1179 230963.1172 228614.9523 206050.8656 227387.5161 229117.9439 180744.7412 210525.5416 218324.2224 211814.4701 190511.7811 114798.7844 172468.3892 156692.5791 165200.2309 95198.9429 107131.8377 198459.5928 227852.153 218778.1995 224787.8108 273605.9306 264353.3677 334968.9801 321686.9889 290017.1587 266786.0279 311698.5552 432921.3583 229959.1487 292386.1149 218291.7865 263217.4118 237097.5715 0 219343.796 201537.033 159747.7889 164054.6572 147211.1943 247126.4899 219674.8187 241275.2456 241574.1187 0 206576.1998 0 272194.3209 326864.2803 239102.1644 253732.6567 421306.9836 277861.5975 217297.5275 208908.2434 243143.5001 243313.179 283054.3685 215493.5724 315501.1496 187956.1687 122522.6107 199985.5125 127522.6868 159283.8648 164686.3357 174467.0317 124653.4554 229443.1585 186279.1745 200591.7582 201367.0447 241039.9153 371422.8527 309931.9436 222869.4937 299061.4045 231462.7255 298355.0726 293947.4063 162461.7129 198629.5242 252936.2498 277811.5306 245943.6926 336459.034 229188.5175 182436.3155 242589.4552 245321.2941 269806.6074 296895.6642 0 267713.1789 293785.2211 225713.4159 286284.9314 214783.9944 241216.5628 275799.7113 375590.5986 283921.3665 196270.6079 276713.9398 330436.4888 365855.8723 267546.8617 305718.7445 214356.8379 182918.2224 95486.98202 194374.1217 208486.5409 171422.5387 148194.932 162210.0095 195128.5869 233758.591 195796.9113 223995.6142 279968.4501 320045.5126 289560.7455 344224.6683 397020.6963 250535.5072 286833.5765 360978.1157 315382.9764 177808.1571 312717.9462 238791.5592 243536.5025 230004.1333 190584.7276 232855.8464 385082.5982 87132.05633 232423.009 298715.1364 281995.2918 255021.7614 276113.717 255071.3657 319438.5268 220690.7953 145732.3192 237383.4375 348762.6603 267652.7194 253510.1642 274689.0606 188414.4068 120101.3048 193490.8454 155765.186 193242.5572 - - - - - 142.962 11.2 4 142.9669_128.9 518777.5942 671941.6667 1622625.72 1508666.835 901661.3745 590455.4341 1058960.053 1772954.986 1355427.838 1238139.73 1181558.388 284798.2678 850861.092 2026884.604 845340.9101 2145860.907 1327695.029 1902005.985 1815716.464 519928.3799 417384.4796 770736.0173 911297.3789 842616.9247 923160.8654 992680.095 727332.1525 966531.5465 615461.1275 990760.2405 1176941.679 977787.9174 972430.7322 998762.1041 588539.3361 719910.2732 1203290.06 1405876.561 861805.4526 721685.7056 1211816.706 1582341.123 1378072.897 948610.8865 780111.9784 539214.5806 997000.0287 1236577.383 200796.1262 721383.5579 997052.2105 780968.8715 2044751.215 927048.1828 779823.0299 1353409.728 2324258.708 573164.4125 1434012.984 566150.2968 1647966.948 1358871.651 1692165.523 1943244.678 306212.7558 938203.288 410562.5918 1468550.541 2269351.279 1329410.196 573172.1599 2054698.112 501099.5744 470060.3597 877981.1375 1050816.122 528443.6629 314750.3992 707841.8638 826001.0668 867078.9852 889304.3614 928540.721 1447514.392 908764.3004 1149965.123 737221.1963 521669.7169 338145.2466 518072.5954 336776.667 605213.5018 748609.4985 643247.0763 444220.4303 311009.176 402941.8541 160115.1098 609031.5692 585192.5392 549303.7308 357006.1107 912112.4918 762595.6955 787263.5228 1172455.086 1011339.295 1206083.866 787538.4923 510120.2869 1009282.856 528244.9489 662024.0414 2743783.791 1536659.526 783082.3185 1180080.076 1390136.287 1115322.794 1017713.59 538239.399 271897.1908 374910.7971 929894.4139 455099.7057 1200033.98 1072107.018 1233716.921 2347473.18 1018706.258 691331.9109 1494178.669 1236253.307 1506748.945 893011.8266 434812.5051 427869.1064 922399.6873 986707.5746 1337854.848 543352.1669 2420235.688 1351918.292 860384.3242 525923.539 1125848.054 231528.4595 732483.2663 374732.6457 737686.9408 1137086.045 1108623.159 742085.8344 1068169.839 584167.1518 1289565.223 504107.1634 1556859.281 1317085.401 644024.4943 1534284.472 600494.2885 1520966.489 975982.7213 1543432.003 1077874.005 1125049.431 420898.8626 2028437.126 1767244.192 1314771.425 0 730793.6576 708984.5288 1025418.553 1130271.578 1008589.582 1041326.982 822349.0192 750175.5132 608901.6926 670728.8085 518950.9666 917657.3564 2341153.272 1156400.169 497017.457 432301.2581 929786.025 775398.3411 1086075.75 C18600 Dalapon;22-DPA;22-Dichloropropanoic acid M+H Multiple NA 142.9669 128.9 3 142.9669_289.7 2288568.188 2282226.544 2799357.691 1663321.456 4440197.007 4177955.102 2553269.103 3351249.929 2304797.332 2551551.963 4573543.912 6443392.185 5209343.959 5335660.861 6572224.567 7262799.116 5924373.346 6971426.179 6680021.59 5080492.905 3957061.855 6306253.502 4885700.136 5839684.728 7635437.322 4851540.192 4461913.439 2687147.703 3217655.28 4555315.271 4182413.608 7864875.507 5106419.414 3635933.286 2495556.269 3318993.844 4847612.927 7016546.579 5397323.275 3727391.181 3264049.018 8702090.503 5495222.779 7733933.646 5646136.607 3846793.982 2723003.155 5932412.547 3202180.529 3584871.571 4304999.644 2451212.77 6745400.195 3394687.086 5942668.639 4822301.539 5889152.564 4303851.362 2728751.071 3644040.883 4108341.721 7189245.558 6643220.218 12250260.58 2950760.386 4567249.053 3223922.23 4565716.302 2540981.394 6693073.754 3525317.79 6995167.51 3406165.459 3237014.349 3724658.113 2370804.008 4364463.886 2400836.357 3377236.281 5256322.601 3910712.543 7146580.745 4898330.427 4716803.849 8273811.219 5839132.596 4000773.364 3607491.01 3598204.283 4589907.452 2351902.13 3895877.155 4828351.89 3312927.726 3383331.059 3210642.148 6490281.068 3536008.176 3739788.304 3614889.594 3540696.704 3040243.265 5001893.554 5770815.232 4650458.52 5117527.124 10510766.42 4575621.898 6134710.577 3516824.764 6967136.701 6063410.001 6402340.298 2264190.12 3085937.197 3568708.698 3653203.022 3546775.645 4043200.52 4321450.339 2862337.612 2683856.572 3433579.46 5390595.897 5387662.576 7690075.259 4338210.462 7123896.133 5571993.171 4200425.986 3277227.113 3551849.473 3891300.908 4614172.402 8922533.34 2975509.021 4169798.908 5743925.82 3146041.434 2992044.03 3725987.559 6072395.778 3208838.712 2890136.025 3584099.767 6106381.55 3293654.856 3394251.923 2200576.274 2942719.363 8587694.128 4245509.273 4124824.992 7773810.986 3250016.023 4213588.655 6566403.686 7163262.729 5188161.429 4481730.739 4529888.186 5235370.424 3092699.183 4675248.35 3112612.605 3217029.745 3390819.852 3399518.249 2092343.102 5640655.911 4714578.065 3422313.398 3791113.848 3261571.897 4273689.304 7680175.736 7048755.502 3719394.004 4944294.427 3843682.802 5318828.692 3695219.965 5778192.032 3872246.794 4578401.301 4100242.741 2772928.511 3584817.751 3124533.578 10952564.85 3765143.949 C18600 Dalapon;22-DPA;22-Dichloropropanoic acid M+H Multiple NA 142.9669 289.7 3 142.9671_11.4 179276.7942 134101.3623 151539.8975 130326.6605 179607.7367 147996.203 214198.6425 179894.7907 239966.7871 184989.4075 119856.0073 124502.2503 152269.3944 139085.3684 222651.614 176302.1666 175008.0509 274125.036 229155.9984 218212.0618 103406.7411 249370.7735 156536.0618 208513.6077 159074.7704 155014.2007 233695.4858 253184.6191 131202.3534 183905.2446 156337.9708 125540.1524 126250.9671 245525.1978 200637.7097 158386.1965 94743.81681 104346.1908 154819.0751 156353.6876 105079.8394 119965.7283 164135.8778 156414.3307 198395.248 111448.7034 93838.76614 145467.2804 182935.844 108854.3169 139022.6401 131501.5012 96772.58094 100333.8362 217954.0192 233158.6168 91836.49738 244101.1813 167920.7627 172122.1704 172317.4103 127038.6871 278380.3 226277.3043 204153.5848 109113.1158 206989.2905 187795.8002 158233.7313 223262.9817 232867.8755 225617.9212 76615.27667 70030.57248 197460.6675 152228.5541 243654.9651 219411.3112 175622.4742 179782.1611 152440.0913 248461.3233 306861.5412 157906.1584 204921.8329 124702.3264 192489.3821 114143.071 165962.4961 173550.4534 191767.7438 108780.3278 80591.13161 120844.4628 158466.4548 158977.5337 89297.39998 111820.0698 176794.2602 144652.4528 97809.58371 121970.1887 135945.3331 201839.113 128802.7878 117107.1791 143797.1851 247536.9129 208662.5233 156146.9676 230712.1721 143505.97 263210.93 203966.6796 208061.0086 244712.0557 200469.6244 136946.2083 187603.854 84700.3094 128438.4155 129382.7441 107228.1306 137114.0811 171405.7204 248110.5078 159836.2814 86369.84845 178978.7269 164670.6642 137147.3023 188696.6175 146863.0724 249830.9388 151920.1075 228523.8178 208263.1627 189808.1121 138413.9466 154264.6719 115615.4085 122123.9248 148785.3041 193133.7603 139924.0949 137392.3103 221009.4661 184598.8817 167414.5523 154527.4321 96265.31334 104954.015 214017.486 162444.965 96680.00906 223640.3799 123342.9904 181704.2755 215019.6673 200593.2147 88650.53837 243297.1071 174465.5064 112428.6799 152401.3653 200378.3542 121375.8151 139006.7688 83047.263 150780.1455 188455.1011 180982.3143 227296.3884 243808.3398 227946.2286 196385.7811 249359.0269 239885.2582 132616.1726 220891.5183 105378.4771 161117.488 203734.6099 188797.3002 128674.3095 173373.9251 85579.38603 115242.5256 98309.8684 84882.59205 116349.1321 C18600 Dalapon;22-DPA;22-Dichloropropanoic acid M+H Unique NA 142.9671 11.4 3 142.9765_236.1 1804658.432 5479572.732 8807791.288 10738388.44 4355904.464 3343986.083 3665678.42 4369929.563 2020514.975 1481468.192 1047769.906 2543230.574 1821744.16 1460423.057 2054422.596 981561.7409 2850323.897 2209014.833 3081961.022 1378783.815 1968735.622 2587611.199 3179220.309 1850427.598 1761175.261 2268358.002 1273185.415 1555389.906 1071463.239 1209291.201 1564060.232 3332217.41 1966103.724 2595095.409 3979097.792 4311521.376 2342435.703 2694108.852 506996.4489 916652.2772 914839.1754 648191.8038 223576.5584 351225.2979 1426458.955 0 5105698.467 323718.9733 2076305.102 5714709.485 11255569.01 5696028.037 2561012.632 3604528.011 2392506.268 5745530.866 3369265.276 3217467.204 2839288.949 2650503.04 4560513.504 1653570.515 793442.0511 595101.5051 1408236.134 2399919.294 2300386.47 1290840.604 1207717.312 1907601.651 1841925.871 1433877.017 3106775.206 1855696.599 1926739.663 1577909.794 1956760.88 2070209.105 2138059.94 2032070.322 2197104.524 1630174.299 1802107.242 1565836.501 2032591.048 1227555.404 407307.2537 1306795.801 2827362.807 1035767.027 2613113.884 2010044.292 377613.5333 1040979.234 765482.4298 3573275.087 2007305.902 6354212.554 2471306.338 2303926.865 1913140.522 2759485.239 1868834.474 2493410.758 3074250.142 1140285.385 3016403.25 2327105.395 1924588.798 300864.3231 2046027.498 1773396.304 464572.8975 2608905.302 2160306.944 478714.799 1677956.649 3686974.847 2017581.929 2364019.928 1538775.644 5049992.798 3901655.263 2837830.764 4948837.91 2442615.894 4180492.183 200362.4346 1728939.992 3116710.723 2392130.834 1585945.244 909160.872 2889197.745 0 2621149.794 3371677.526 212557.2089 217446.5461 3156762.624 4284605.606 3973623.279 3418428.613 2410088.333 5485974.901 1708991.475 1553054.122 3466344.856 2029762.083 3049536.748 3109470.154 4000780.195 3803973.197 5547527.786 3720457.848 3545914.015 452119.9615 645748.6254 3669828.463 4059454.91 3772895.287 2340712.863 2059732.687 2435724.995 2810328.293 2941320.445 4326152.481 5264880.8 6346762.904 0 1485486.628 1703466.652 1877809.938 2312345.862 2219687.242 0 1607838.44 849813.5867 1600787.268 2084539.377 1606606.67 924789.6506 631470.7032 1607384.671 1055209.812 2075397.668 942323.941 987581.4506 2000912.049 1196870.023 3179699.786 C00957 Mercaptopyruvate;3-Mercaptopyruvic acid;3-Mercaptopyruvate M+Na Unique InChIKey=OJOLFAIGOXZBCI-UHFFFAOYSA-N 142.9765 236.1 4 142.9836_285.3 1013693.372 586900.9426 418755.1562 603181.3533 1410414.019 2190667.844 1785487.367 854860.9328 1897280.142 1528934.926 1250208.279 1300893.822 929312.9108 1319685.741 1046666.293 1318855.513 949929.138 1042876.015 2100318.511 1372781.41 1275214.576 1333957.438 1770826.038 1613141.944 1954639.291 947621.7624 1072294.027 1133209.182 1545992.134 924316.4739 1070274.354 1570412.887 1799012.682 1233597.147 1301171.661 885758.5584 1265074.563 1400206.327 1790787.673 1529821.873 1407969.642 2128425.969 1587867.947 1425605.544 1192091.512 1230634.084 409786.7782 1099854.85 776424.4094 408839.8729 0 220331.8702 1706749.874 1459963.422 817634.3511 812668.4757 1541191.1 1363283.972 1490784.642 998373.0959 1539791.62 2466556.356 1827584.133 1907406.208 999799.1097 1555488.317 1272819.521 1894312.87 1365736.634 2259980.636 1270790.037 2134202.613 1559510.547 1361018.747 1321482.582 1242003.744 1566505.907 1167237.01 1454159.015 1175366.854 954080.6038 1897166.599 1522865.19 1397291.612 1720663.713 2240701.215 1390040.101 1362565.863 1283310.52 1265498.274 1548938.247 1179227.16 1311442.656 1535295.526 227924.2371 74674.0173 735754.5572 74640.87372 0 93442.21634 1439217.345 1311128.272 1713146.501 1287997.004 1196125.342 1471432.967 2565805.515 2026542.572 1631030.158 728525.2327 1800032.319 782144.7388 1194470.319 1613627.345 883606.2179 1437343.444 1326679.753 1358648.913 1503556.525 1596778.356 1406107.222 1494453.901 1243678.939 1975884.195 1255549.965 1729760.492 1569600.522 1677396.223 1232663.726 877872.0305 1091187.599 1165340.131 2079534.101 1197794.335 2297222.941 1507677.603 1379794.155 2078058.91 1461583.076 1705688.87 1277829.004 1311128.272 1000684.733 216621.3883 155065.476 0 0 95138.18165 1483423.518 1427768.104 2199700.702 1627948.58 1577216.083 1774747.947 2047816.489 1515547.793 1861713.931 2404341.097 1443947.822 1372828.751 1542472.898 1477817.902 1403872.425 1190760.951 1218119.76 1591754.15 986268.2437 1510465.796 1461469.34 2061935.498 1162507.879 1256675.969 1212029.582 1188738.079 1215312.07 1337033.851 1857105.511 1592333.916 1906554.387 1209469.665 1173747.999 1294618.644 1381912.551 1239038.091 1675626.426 1276710.209 1310161.638 336483.4021 0 0 1449446.843 C03576 Coenzyme M;2-Mercaptoethanesulfonate;Reduced coenzyme M;HS-CoM;CoM M+H Unique InChIKey=ZNEWHQLOPFWXOF-UHFFFAOYSA-N 142.9836 285.3 3 142.9837_106.5 792239.9604 1427014.508 908639.9795 215990.7405 1215043.145 1204725.341 1237847.639 1257278.508 1181391.843 1276980.266 825596.167 1233379.175 969807.2079 618019.0116 1416462.35 867988.3604 481547.5861 1844833.739 1349559.84 604821.8343 1044241.712 565750.6924 1332832.505 757556.6401 991030.334 786846.7046 871086.3452 1045348.729 610031.6763 430906.9712 1459847.503 780814.9907 1319386.122 1331627.172 1660365.53 636254.9438 1221188.026 1074151.076 1079693.291 899720.5755 499686.3907 1354960.076 1215511.555 1101612.647 1491827.735 1585926.868 793322.1759 0 0 248316.2101 280174.9714 232056.2925 1225542.748 1200904.697 1491652.997 1530968.955 1373135.111 1940718.986 1815803.742 1291664.546 1560219.845 1924898.879 1646249.699 653600.1874 1566638.405 1528105.841 1087977.125 1566216.807 1389962.323 956258.4193 1060151.948 1709445.049 1342487.593 922897.8351 1448063.707 824379.6093 1161667.84 1063392.624 921247.8685 687269.2909 871258.2309 924062.8692 557024.9536 1025624.155 968394.2359 566544.7442 709269.8417 731466.9207 1105878.583 1007393.52 1059059.219 692178.1453 1018073.995 608330.7589 420294.3721 390736.8657 509255.5675 413027.2629 435672.2738 728894.9612 1253484.126 1386162.211 773045.1483 1284171.846 782421.508 1013645.617 1144997.147 975024.7367 1724035.814 738643.4304 645329.1143 950113.3619 932474.7532 816767.343 878682.9842 798163.2012 949871.646 1228185.562 750086.572 840637.787 1129533.094 1503858.344 1411380.054 1067470.65 678680.1441 626693.0394 1137835.26 1220912.353 1818049.997 1176244.583 1272656.411 789444.5749 1182873.365 905446.0358 1202643.509 1132572.062 855745.2531 1406865.511 763066.4946 844297.2328 1264105.433 1246271.678 1041149.339 556864.6394 155678.7647 846130.6465 341936.8947 740036.5161 962867.3999 1725932.474 1467812.851 1538523.007 1059424.682 1817332.052 884050.9428 1174522.512 1385726.687 750139.8856 924961.3481 805508.3857 1189950.856 1915371.976 585380.6874 1049747.424 709366.6339 1138243.988 832145.8738 1151158.394 1157328.266 1154344.262 482974.6429 1114466.374 1083551.895 710288.4519 1153234.011 1135726.387 806074.093 844849.462 1080130.383 807220.566 685128.3145 1032255.673 1128850.805 843886.1316 1067272.955 694775.8624 1318298.04 500854.2494 357054.3031 339892.6158 1058001.46 C03576 Coenzyme M;2-Mercaptoethanesulfonate;Reduced coenzyme M;HS-CoM;CoM M+H Multiple InChIKey=ZNEWHQLOPFWXOF-UHFFFAOYSA-N 142.9837 106.5 3 142.9837_15.3 154363.1204 128433.2693 94439.85555 104680.5583 137735.8497 140456.0315 141580.6593 161007.0658 132473.5987 117555.9613 90077.49334 105117.2919 121189.398 111828.3792 79333.84757 126684.1591 148565.5988 161353.3442 145158.1444 134889.4659 179752.4165 112805.0461 147189.1887 133957.8712 96275.06906 147570.5923 152692.6533 59520.44233 100226.8085 120427.5233 191947.6963 181434.0739 180578.6356 88195.34263 136755.4528 140110.3748 88855.26104 142387.917 126676.0772 145066.1351 156157.3027 141368.0431 173423.9762 101468.313 174791.6827 156591.8603 109387.6447 126078.3273 132058.935 133816.0433 112727.8182 168695.0841 112893.4198 115681.9078 188149.4746 176940.2209 92282.55277 132970.7155 156377.0593 124250.9553 143615.1006 170238.6733 202438.3104 230105.3252 202672.5835 157404.3969 120507.1436 130764.4159 125278.293 169664.3852 150537.2477 140926.8852 129389.4668 85903.09272 134295.2245 109982.7817 62672.37784 95423.21002 114164.4502 134422.2364 128686.6475 168976.151 129846.4665 77206.42561 127055.8515 133243.5783 121994.8234 116252.2458 141137.7613 96499.46853 90838.93216 146447.04 136546.7986 136991.9479 97835.82792 116108.218 122926.1425 114061.5831 116030.0056 91150.75817 152015.1521 158606.8258 145759.3197 109926.6689 136710.536 140852.1109 110827.9716 110238.6718 203250.5773 98649.34349 82790.48408 152583.7685 114337.1272 170839.7914 121636.5916 127545.7152 164074.2375 172605.2368 179769.0325 108416.4349 171661.8663 165844.5908 118590.8829 89024.58145 168888.1961 180101.7187 177678.2629 90828.23837 116989.1514 117044.8912 180443.5196 117360.3997 153590.2407 100769.9112 115202.6722 119482.3697 145866.9432 118688.34 205825.1266 127574.4615 107331.0857 127337.129 93531.09451 114061.5831 80934.59298 104339.3261 94100.03801 95068.03957 147478.9671 108402.8266 149094.3831 117435.4278 125630.6804 145973.1435 122122.5522 103945.0273 110404.7412 122940.7905 100890.8693 153660.6048 164123.3678 121604.2307 126480.8993 104187.2227 135449.1491 122841.7283 94171.79961 122851.8685 117291.5146 132270.5783 150922.3538 133318.5316 127941.0919 240847.437 143385.4359 141095.6949 121543.3893 156376.6253 119964.2442 177494.8157 100191.9737 144559.362 112924.5873 180961.2129 141577.3556 197497.9713 173160.6492 148902.1088 86278.80378 124608.0776 127097.1131 C03576 Coenzyme M;2-Mercaptoethanesulfonate;Reduced coenzyme M;HS-CoM;CoM M+H Multiple InChIKey=ZNEWHQLOPFWXOF-UHFFFAOYSA-N 142.9837 15.3 3 142.9867_106.4 912578.3863 944544.5378 1077440.312 0 1075361.603 1056299.94 735802.7036 1533451.378 1454888.278 1166162.414 914439.0944 1112988.545 1176689.783 1222785.124 857411.4407 626331.5306 974874.9498 662920.1337 1695815.717 1175414.284 1003174.839 550310.431 933330.6513 1453004.057 609075.1326 732408.4354 332285.086 1230546.686 1053441.533 2060597.805 1659102.583 1157185.731 945914.6691 890260.6302 1654307.414 1034740.982 1512926.984 1282718.791 1699302.295 1061212.964 1102573.224 1332424.08 1362254.916 964308.9729 1452564.57 1920293.162 604908.4238 962080.3323 0 147402.5306 428416.7742 137079.2142 1350467.107 1438278.104 1261976.948 1512519.69 2086185.803 2094997.23 1181380.995 1344913.019 1319731.041 2128454.439 1583780.869 1521205.18 1413413.861 1449973.879 1664916.874 793753.3622 1531064.585 2003304.347 1149745.378 1648517.409 977188.9254 719955.7695 1565087.548 863863.1154 1015746.591 1113655.696 978906.7474 768937.3085 1079608.317 1378223.087 852712.5329 637213.4229 1005651.375 635332.3966 985021.4482 751158.6384 1145748.799 763559.5973 786739.11 735826.1056 753376.0326 504349.3559 410017.5742 264703.7154 423217.8488 792779.0136 305244.3603 484017.1326 1707483.372 1682548.77 786988.8403 1178847.304 948158.0416 991854.4367 1126005.643 1187398.454 857329.9736 752445.6832 637063.773 977998.4414 2080897.499 719710.6656 845300.8745 1272776.313 836915.2518 967703.3933 863689.4107 989847.9457 996338.6793 1739937.04 938153.2524 1026214.717 1530594.704 1437185.254 983761.8865 711273.9311 2341062.345 472410.9956 1409590.961 1315820.446 618726.3486 1028773.122 1223351.642 828367.8532 855458.0614 955372.3124 809221.5489 1614834.973 1887858.43 616373.3287 886538.2748 469532.79 121691.9285 870241.0126 389144.5667 540670.9364 884656.9634 1282396.7 820661.202 1468728.84 1211131.218 1163345.663 1158631.456 1043348.293 1422308.659 1157321.319 989491.7284 757720.9786 849949.2865 2657652.248 749781.1106 692648.4096 716436.5856 797769.8365 1185894.812 932247.2833 1291516.231 1400138.869 1796916.4 715300.7314 996718.2749 1043946.379 767526.8473 1388078.752 1829805.059 912788.8766 1921131.477 790088.0595 765604.657 1255924.124 1059250.569 1116613.424 730877.9328 734283.273 916623.4161 824041.7807 296372.4583 459111.34 964774.679 - - - - - 142.9867 106.4 4 142.9867_284.2 1456632.908 487226.0703 1100559.515 296830.1374 1665922 1272978.7 1712873.81 1897483.881 1214137.367 946135.1573 721838.8226 1067075.265 1007752.028 1468058.335 2029131.628 1291223.659 1119065.561 1326549.499 1974407.437 925761.2185 810863.6777 1769705.612 962967.0054 1755644.917 1527294.452 1227516.711 1742369.406 1416047.218 1458891.474 1327074.964 1408789.069 2284676.111 1707450.677 1320638.161 883085.1769 919159.2153 1339569.676 1672801.53 1508654.984 1707623.001 1288913.314 1743893.198 1461959.057 1613164.328 1208579.17 1290844.492 518923.7952 547208.7409 376055.8202 249130.762 707065.1269 93145.98104 1255403.478 1055265.953 1251869.957 1076367.062 1051166.576 1572263.315 1834172.036 1260290.328 847265.0088 2108780.675 1469189.724 1583722.939 951888.5399 842951.8935 1744089.855 2532252.419 1533803.904 2361748.039 1502127.922 2041259.115 1206187.996 1365792.101 1512744.242 1575098.079 1575605.363 1098577.961 1082077.692 1194873.261 816512.8255 2052639.957 1604078.706 1468677.302 1755585.102 1742759.818 1982819.348 1109149.752 1532917.099 1307905.86 1412930.15 1342703.644 1538563.676 1561068.123 331225.356 229359.5195 341553.6093 382543.5644 112072.3816 129151.9192 1393092.234 1359922.573 1632633.704 1412054.862 1497954.276 1274605.146 2275204.25 2290208.502 1812351.082 897648.1534 1721802.251 1340836.134 1565737.588 1589924.422 954906.391 1086908.391 1037150.84 1192738.251 1986635.862 1438633.349 1446616.685 1309098.225 1260339.086 1524399.233 1236481.577 1885240.908 1302938.953 1280898.308 1281223.674 1326251.546 847217.1958 1253707.961 1978955.936 1439410.052 2088291.755 1594847.018 1560924.768 1905394.684 1090588.91 1743497.014 1532273.514 1725924.389 725820.8924 391066.0571 31737.65641 187291.6629 307324.1745 206997.3448 1467543.283 1688992.575 2315643.76 1275719.032 1637986.452 1773011.807 2017989.226 1375557.788 1991316.269 1923796.98 1480394.692 1401317.91 1337232.769 1709298.131 1467625.83 1474137.489 1324672.28 1455458.846 1471578.507 1547629.072 1449328.67 1717671.523 1353563.208 717683.0994 939912.9897 1263083.208 1464594.002 1231602.043 1449371.547 1447834.796 1703664.444 1461274.859 1691084.721 1171648.299 1583836.7 1415603.087 1192759.698 1217409.031 1416529.946 143142.8168 0 0 1289046.895 - - - - - 142.9867 284.2 4 142.9868_15.8 199439.657 147683.4908 112540.876 84853.12935 137921.6366 144324.6445 106362.514 160880.077 132019.7154 140700.1981 101721.4399 94273.49781 110545.2623 108179.2541 133606.3894 114770.4706 112528.8306 102259.8671 110006.534 139399.9024 131502.9698 141476.8222 122397.8884 97955.46071 113420.1867 138096.2942 100126.0331 139081.604 101498.6009 117063.0022 121719.1329 158857.6625 94600.52911 86213.95297 148345.3829 83939.48942 79509.51019 140743.5614 116483.0185 165293.7951 138417.9051 126203.0151 111086.7009 146341.9398 137814.433 119672.3265 129042.4056 150159.1117 115580.8216 146681.9881 96035.36527 92997.30804 114759.836 97563.9348 152800.603 122642.3629 121440.2081 126767.5057 153309.4516 118499.8729 153410.9322 172711.0378 176338.0294 175072.2686 155422.6187 108533.0908 147210.4968 116988.0723 116795.5194 108594.9622 130627.2377 87453.74987 158991.2084 125328.5629 84119.34618 91327.35957 87487.28762 111766.0139 77212.01603 109018.8099 91605.20245 131572.6552 142103.7966 161416.0453 95488.35307 73310.36183 100640.4448 133094.575 126863.7821 148124.6895 157297.2631 186511.5313 122999.7133 118918.5165 107839.4955 137521.2684 129798.0458 120671.4396 119948.3912 97123.91233 128735.5724 111168.4153 153825.0265 134837.3513 127038.012 146263.8212 162233.2107 140537.7969 169799.0995 102262.3472 175974.3721 134570.3962 75606.82878 146311.0156 98901.09099 147535.1902 158944.7277 147675.3326 108673.232 128614.8843 135256.6977 120499.9543 131908.0507 123364.0472 106326.8373 155382.0843 115089.8809 95302.42128 107632.4314 95740.14114 89784.98943 162935.0036 128321.63 111977.2063 111311.4398 93013.30851 121959.741 143311.824 139766.8335 102522.8176 100375.6485 107376.2842 120388.9932 89008.98237 88636.47015 115394.5789 146292.9234 127944.1473 119887.1654 105728.9383 134758.5364 136298.3093 105611.0378 122817.0171 130642.172 91986.67518 141462.9734 131481.6066 135117.0955 130975.1198 167602.9031 110329.2692 108344.3885 130038.9802 93313.16721 177961.8167 98908.8087 153907.8885 131437.0075 126567.3157 100309.0438 109403.2859 119356.3919 118082.8889 101939.7812 165607.4246 135991.4145 84570.41896 139339.438 218220.6733 105891.438 91523.46275 121328.467 84803.12911 78686.42883 136701.4675 127548.4959 130202.3631 86494.80387 143379.8515 116793.4892 - - - - - 142.9868 15.8 4 142.9912_104.1 8215180.604 368140.7002 321458.4192 313800.0727 830979.5932 664106.3114 505402.7852 652252.6906 792024.853 842494.581 661524.7332 535816.0074 538317.4879 768632.5506 484036.1998 1003097.597 803371.0486 501594.9993 890581.0879 352865.3141 419396.7275 532058.964 245167.8769 367136.5434 504672.8897 715891.5706 510657.991 795320.8104 664235.4741 576490.9609 463813.4178 455560.629 998299.0737 657797.2546 825503.3848 443811.2191 1110980.601 538239.2773 315940.6942 437255.3692 308666.4811 1430436.225 1016374.524 819346.7653 515778.7921 1297881.033 140299.8595 0 20047.63219 0 0 0 402900.6181 0 1094240.125 397331.2314 0 1213286.847 0 692829.4188 231244.292 558064.1073 1554663.118 2106262.483 2638428.807 1425102.722 1125784.712 1445697.388 1338066.356 1484674.95 2066594.665 1335039.615 1065559.896 1051172.95 1756155.698 0 974464.4606 1252308.695 980661.4914 766422.5948 1587876.841 2419866.14 1507932.395 425859.2578 622776.0943 732812.8403 606595.8069 1415125.573 1512456.727 570736.1036 950189.4482 602504.158 905960.1392 964632.8973 0 0 518292.4457 0 873783.5128 291896.7963 742949.367 1215420.361 501559.9182 1130793.221 932962.0947 867030.7894 783772.6966 378463.0311 786427.0657 896265.0274 561197.433 598843.8921 881254.6111 1155745.118 0 572315.7048 707924.2009 660026.1712 564565.0089 744408.8566 1536933.411 1177248.816 939906.0402 708895.2989 2183958.636 2352258.872 452658.231 180120.773 3910343.083 1989436.168 1487437.901 626099.24 581166.1862 1000674.349 1102205.004 754456.8015 486164.9905 470949.9149 876477.16 783260.5315 1194081.527 2009609.581 0 0 0 336207.3493 403333.4543 386341.3862 326119.153 429440.0462 988680.6779 419505.3221 556423.851 718858.2377 754933.9885 543257.9 580296.9334 647989.7277 548747.8689 524295.3327 1052620.974 629109.685 537615.3496 757523.1259 658386.0556 511110.0863 517208.6004 619185.3507 548542.4477 1276351.899 1292343.875 620704.0422 571364.3795 559171.5071 844642.1694 602679.2283 501016.8436 554800.6679 965493.0253 475018.3055 509700.3392 538369.0551 577303.1875 547956.4632 679239.5661 453313.1286 556907.125 399087.8863 396925.9179 186675.3097 8160402.371 C06328;C07102 6-Chlorobenzene-124-triol;6-Chlorohydroxyquinol;5-Chloro-124-trihydroxybenzene M+H-H2O;M+H-H2O Multiple NA;NA 142.9912 104.1 4;4 142.9912_288.9 1353705.1 857195.1318 227218.9577 270182.6187 835487.4088 836292.3407 724346.0493 828389.9902 1165551.858 932855.8985 587024.9035 920727.9384 720799.0358 789608.555 514232.837 815568.1721 1004956.651 1115864.275 1129747.088 838831.211 591777.9016 739344.688 396486.6839 311034.1814 762265.4613 422338.0535 1036094.907 421671.328 736434.1585 859939.1919 836873.4291 1045594.969 745494.1637 743309.4295 680064.906 457785.5786 633701.0581 899946.9611 664709.8702 758193.3202 686165.2041 986539.3126 795833.2105 955971.4042 891644.971 685436.2999 108578.8441 309853.6335 63275.99138 181401.7584 93757.48348 317857.5738 1044965.712 511244.6586 789536.2622 923428.0325 1122068.845 1117325.559 421748.2867 676567.7554 685318.1018 1090885.76 667783.1166 1521480.246 554432.5371 769577.1331 834378.9801 1048240.188 769616.2812 1131798.803 535090.9759 713821.5189 523583.2721 599927.4188 473534.7749 750348.1606 814449.2879 788351.1994 628738.8613 896848.939 1024156.251 1273171.795 890962.4692 686735.6251 892405.4843 971700.6045 759345.8376 697016.9938 830618.0367 652452.2574 513876.3782 646711.7582 879071.4787 824453.889 508386.2445 175205.746 251756.5581 200077.8017 0 66300.70277 671486.7403 832390.5123 1084604.885 874098.2968 551577.8752 812891.7836 1432017.227 884455.7151 890770.6575 687444.6762 765499.9321 948907.5037 887580.3081 952761.9935 663284.5871 693568.9248 782522.7361 429289.7861 681337.0601 637501.8603 583719.2531 699509.8288 793299.4487 752965.2009 859567.2764 685388.0458 879880.6117 1246500.419 677616.0173 379200.372 820625.5186 1019428.228 1046398.439 819969.5011 1010907.736 824198.416 760631.6322 831028.5797 783500.1868 1008344.781 881191.0996 683205.3176 624511.0886 257157.9027 0 0 0 43337.85087 971878.324 674069.3695 1507864.264 532901.1065 712204.3798 1188592.817 906525.7919 881110.48 932745.8694 1046132.693 974897.6484 1024345.471 639701.5592 785887.7724 484205.7277 696494.4249 385874.831 1135540.575 692071.1208 711155.0286 784927.2859 530877.5654 1013972.382 635322.2722 740360.3796 768543.7862 712937.3062 765531.5211 866961.4714 806476.567 986284.3759 585312.609 1015907.059 633444.0706 934963.335 538256.2445 982582.7863 936857.7317 825500.2626 349806.5485 0 507027.3523 560619.0115 C06328;C07102 6-Chlorobenzene-124-triol;6-Chlorohydroxyquinol;5-Chloro-124-trihydroxybenzene M+H-H2O;M+H-H2O Multiple NA;NA 142.9912 288.9 4;4 142.9913_14 303311.1859 316071.3373 289135.1029 325709.1165 295226.2095 337800.3103 349666.009 310639.6073 305217.4583 322408.4697 336859.3214 356078.7627 318958.9756 336539.3852 295809.6226 336302.5982 213562.062 360066.5024 252868.0229 322642.5193 327405.6339 335555.9663 295365.4759 329896.0037 328753.13 342773.1799 356304.6 320556.6036 335205.2341 362333.088 311381.4487 321585.19 340656.4682 309272.6071 363711.7223 302044.4438 353650.6692 379788.6028 400011.3092 307722.5418 394179.9156 340034.7312 332806.2257 321127.3561 292523.3473 377139.1203 297555.7558 301549.3126 259105.9237 341462.324 352656.1918 336626.6085 338756.4376 347076.0331 294334.1971 316276.2797 291008.5745 367363.059 320488.7772 360482.3405 348252.8357 399625.1116 392199.9873 334826.588 341691.4808 255070.2008 334022.9565 325744.1914 340239.3102 263210.6489 333712.1388 235738.1006 255627.9001 259369.1069 312642.055 317347.3663 348712.732 336130.3131 301653.6054 320064.3306 323631.4541 350318.7288 342006.0966 274318.1081 340207.3422 293042.1831 272750.093 404492.795 302572.4483 352431.7827 354439.7535 340419.7237 322724.9553 354675.8737 310773.6672 307647.449 340177.2732 287195.9197 297904.9276 307335.3746 227526.1789 213398.2099 315352.6558 213781.3725 346872.6673 362769.3061 289706.944 344955.3791 328887.9951 383036.3589 353487.8463 262445.9749 346294.0512 375941.7656 334826.4625 287387.3166 342476.4387 399781.5609 355390.3833 377835.8207 339103.5751 351081.5556 341552.6443 362763.7744 306812.813 350699.1305 284643.9608 333716.8029 323517.818 350094.6998 345670.8127 324236.5706 359920.1104 290554.7696 364599.931 347097.992 324177.9345 364170.6708 336528.383 354210.6555 298465.4735 308998.5732 312661.6668 297839.6535 291815.2603 318303.5803 312375.2074 288844.1036 257815.0942 232505.7913 329231.4953 272410.4665 327015.6291 342916.8077 302374.8715 285202.6123 370770.4617 350853.9447 332483.81 280845.0237 335634.7637 352059.6412 349058.2265 264370.4041 329217.1046 345749.6 339906.9462 341622.8895 281076.5274 319587.4875 349402.6665 363462.7646 317465.4741 357041.3514 338113.4179 362456.349 359377.6621 325140.136 337559.686 295122.8605 323511.163 310857.9194 322638.0185 334992.81 336832.6391 344660.5939 332089.9408 363009.4553 289433.8125 325833.083 233548.8095 C06328;C07102 6-Chlorobenzene-124-triol;6-Chlorohydroxyquinol;5-Chloro-124-trihydroxybenzene M+H-H2O;M+H-H2O Multiple NA;NA 142.9913 14 4;4 143.0037_113.4 0 20149930.77 18938040.08 20370358.81 101347667.6 60361865.5 0 128358591.4 108350594.3 170794825.6 180715002.9 174839686.3 189689236.1 158805044.5 100183677.2 230401527.1 170838452.9 65922601.2 148630525.1 90139724.75 160062899.8 272844995.6 70247851.66 90269477.94 205261986.4 177763829.9 107618411.6 133733862.1 199357695.4 155456589.6 153536225.1 120020870.9 203232497.4 140319239.4 193475971.8 170783484.9 171349553.9 164273496.6 93076283.18 108575261.1 115084090.1 221266881.1 278167908.3 182955121 197703456.6 262197967.4 37605590.11 34231133.13 45761040.29 29024086.61 23870010.23 23166834.04 58455695.19 62423635.51 142986740.2 72758562.87 90323793.88 103904356.7 117313357.6 125122699.3 62276421.25 99608762.43 171050512.2 163043732.3 119226328.4 86034285.01 107355922 138861979.7 146061498.4 134871212.8 107370074.5 174633733.8 57186823.95 56803404.17 137904156.7 226730586.2 146954195.1 92168729.34 148730910.6 177980366.7 114817346.8 129001960.2 214706197.8 286049196.4 173262799 328552256.5 215964713.3 168439140.5 127284789.5 279499876.6 126949119.7 207024394.4 234072906.4 209515372.7 28310230.48 27700647.38 34265873.8 18117481.79 20323908.01 20597931.64 35847478.9 29870843.19 203479669 85150320.43 188442544.9 101968397.4 124236820.3 168768082.4 181127888.9 145037343.8 167104873.9 91858719.14 239134260.4 165751037.9 104777930 138446140.8 116993455.5 131123280.6 183959180.8 127549887.2 35967487.47 32802170.22 156073206.6 127241912.9 247192876.9 221655548.1 128044447.2 183608620.5 295395364.9 261252924.3 258671923 157006101.1 268002205.5 131676066.6 241033802 114784301 145062625.2 140059458.1 181366729.8 167255083.8 131305573.9 126006829.6 20461912.14 21151995.89 18900727.27 30979105.17 30699299.96 32917009.33 39955772.16 46513915.01 183283300.8 63130490.16 76606808.06 73968487.49 165468055.7 208877899.8 142463932.8 180759014.7 115045816.1 179672495.6 227760509.3 263053443.3 216283729.8 175254704.4 155972940.2 183807083.9 148372755 39360932.84 44043878.78 237749477.9 239559591.1 132974097.1 59658908.4 180964672.6 230720263.4 268995079.3 184702571.8 122793034 195605644.3 172122531.1 187268750.5 173939173.4 123008059.3 107755942.8 190043400.7 134406433.9 134275482.6 41013026.8 40783310.78 35864978.78 35443461.48 C14688 Bis(2-chloroethyl)ether;22-Dichlorethyl ether;15-Dichloro-3-oxapentane M+H Unique NA 143.0037 113.4 2 143.0108_260.2 855815.1338 4208243.687 2538845.23 2477755.488 1173116.051 1102039.19 849857.4913 961223.9955 653045.9415 567350.0479 503851.2866 550854.2251 788012.2797 911541.4433 773813.582 604674.1256 798538.21 973245.5071 674062.6981 492324.8892 381027.679 546994.0531 646054.1904 731075.6098 689658.2468 422347.9571 582700.9649 667847.6254 776152.3932 766257.6055 702514.2124 641968.4013 487638.6735 524024.9961 727656.433 530359.2765 735605.6853 690569.6738 788561.5127 731840.9525 720348.1965 539574.2878 784099.6343 737902.6275 510042.5909 753520.6648 651032.7575 671595.5375 603935.9337 1142738.609 679623.1809 1456955.624 1522896.696 578340.4143 1865107.236 1793304.728 1635477.257 2635507.241 996551.6256 1098382.355 1110148.151 958634.8864 712281.4853 1645544.818 1737819.603 1360735.715 1328217.257 637083.2005 1531640.908 856618.6181 0 949556.9813 0 1021042.758 534331.3536 972247.417 787670.8474 1606202.961 1827217.843 812534.788 0 2059625.367 0 1097433.199 941860.9255 1335012.273 541734.5626 354938.7956 815289.4865 641761.4802 949000.3647 798081.4478 0 835359.5317 1207741.601 1400189.727 1129899.734 695935.5471 476918.9046 623714.1564 1226959.433 556630.8302 1144997.064 0 1093859.562 861116.6573 913767.7453 1274401.703 811251.1633 1475010.205 1803545.723 1001545.619 1392914.146 1988475.389 2221920.752 2269879.799 797989.2967 1050381.077 1142242.351 1037156.346 0 1198929.54 652016.1196 1166842.437 1501553.875 726033.7219 0 1625170.764 1090059.959 1325658.039 0 593199.667 0 1256345.378 700749.5507 272545.9803 603380.024 1135917.106 975120.785 1309445.617 0 1539049.549 1540525.609 1646984.866 1746027.078 1071599.558 999335.5971 781133.0076 0 0 1139983.344 1370565.104 967290.3123 657576.1769 1250519.674 1163069.763 1938674.896 1495829.709 1790540.087 1223508.446 902891.6996 1141244.785 0 995053.7219 649600.3429 0 1083931.168 600113.6605 1102560.106 1403244.767 1313563.921 2016154.374 0 1284116.882 1325037.619 973901.9023 696690.3605 1054159.624 665269.9427 1207271.052 598652.4669 1259253.909 1312671.254 1085785.282 1877740.49 1610589.013 1171274.252 948739.6661 0 945318.2634 648719.017 C07587 Sodium salicylate M+H-H2O Unique InChIKey=ABBQHOQBGMUPJH-UHFFFAOYSA-M 143.0108 260.2 4 143.019_112.3 0 0 0 0 462986.439 924550.6954 0 2368334.581 1701394.037 2531354.263 1741473.207 1915075.793 848631.6943 566966.3788 1046505.569 1117586.974 1421885.533 884220.9064 1404613.164 1075383.1 2348661.724 1963537.492 868985.9411 1025014.687 1736775.673 2468651.742 1294456.971 2237954.31 1351921.844 2133567.896 707764.3248 845051.8766 1470163.433 984121.18 1468066.152 3500454.605 3021277.631 1709441.25 664834.6294 907407.9751 1046268.661 1615510 2873902.512 1601805.474 2664188.651 2339193.414 0 146485.1553 890463.8057 0 0 0 1058084.796 0 1284114.646 1006062.844 1024728.441 952316.3524 1498939.537 1629355.106 1911830.243 1872709.063 1665032.663 0 1356391.476 2693190.326 1073186.419 919902.803 1458069.821 1117483.397 801419.2031 1417515.343 716233.4197 715259.8897 1285686.474 1774463.979 0 855845.8019 1173252.213 1318540.339 0 1283291.099 1788092.308 2312878.97 1152012.352 2575442.282 1516077.301 918998.1746 1370615.376 2518351.792 893620.5837 1567629.487 1634990.854 1781347.59 626103.6309 658658.983 0 0 301517.1947 299531.4472 419485.3781 446415.1222 2399217.56 951602.4575 1179448.993 1276789.671 724133.1916 1335654.353 1319898.755 4815291.698 1536560.333 1189283.171 1650217.027 2225975.693 556896.008 1373966.726 905870.8826 1624599.819 1722477.195 1379674.823 430698.5745 342350.076 1666819.464 1222483.527 2186901.358 2790313.325 1272688.762 1335763.758 3438528.699 2848516.736 2743535.142 910690.8305 2737574.995 1016511.842 3903967.843 1343985.263 1714652.969 1555950.336 2347337.365 1256844.091 1629054.116 1605896.743 307419.2507 327497.4721 0 0 271925.0584 245086.5545 160822.3077 228606.3074 1724599.566 399580.2368 490812.4204 460219.2701 2036709.373 2019039.076 926503.2348 1345364.721 1391424.476 2535667.598 2132820.295 3460032.427 2193110.869 1800264.652 1323406.511 2153105.59 1222734.82 262418.3484 212755.7757 2117354.313 2472053.284 2059126.18 542103.4169 2954880.965 3367162.486 3416324.46 2258137.064 1367924.334 2446257.046 2341733.327 2963716.892 2023085.557 1283160.733 2193116.78 1912699.948 1406174.561 1390768.315 381726.9989 249156.0586 413445.0186 262188.4276 C05562 1H-Imidazole-4-methanol;Imidazole-4-methanol M+2Na-H Unique NA 143.019 112.3 4 143.0338_33.3 627837.9049 725040.5274 718861.4885 572865.5077 2675379.068 2416334.328 1288543.132 1787463.249 1408501.973 1575917.452 2201267.454 2143120.154 2225685.156 1011775.637 1449314.481 1637999.33 2642820.583 2509647.772 2793982.616 1906787.006 1887786.604 2068112.699 913184.1882 3029635.023 963402.2284 922001.8423 1882265.606 740490.1883 2357262.262 953786.2055 2087700.98 1468898.892 1500244.733 2176728.771 1168033.3 1594466.435 1305370.785 2247296.831 2150161.019 1133120.467 1906929.139 1460558.196 3027600.021 2270038.088 798568.0982 862736.3106 1174070.464 1085317.137 1432339.02 1725446.771 1241172.154 1026555.408 2235116.593 2107890.786 3074890.683 2137454.521 1854678.426 3107105.195 2753861 2888833.133 2075198.947 2904603.21 2882896.699 1965268.15 865008.0335 1170292.045 547769.6859 1666769.352 1278944.828 2017898.596 745941.2792 2662760.193 1345154.315 1449981.668 2450860.26 1018353.647 1699859.202 1421580.025 1617990.176 1121742.201 750937.7747 1018705.361 1311679.733 1827925.175 1159496.571 598611.0558 2069991.064 1953909.574 1764801.441 2376596.516 1973137.935 1842739.163 1537564.614 1207088.173 736654.4083 555702.2775 652973.5158 925812.7268 436818.4169 514438.0064 1300279.065 964590.8892 2447903.05 1266157.8 1775832.33 1103802.502 1950152.754 2145863.197 1680267.56 2203061.797 1913368.972 1024344.379 3779123.063 2087590.255 1983941.108 1108153.106 2324585.531 1853472.365 1887659.209 1181001.998 1115244.15 951519.4034 1302208.252 1383148.079 2773797.544 2177036.868 1796038.452 2209845.776 1243018.358 1787087.271 2810226.041 1674932.496 2615997.303 1477601.86 2159051.182 2322931.391 1959213.876 1972117.171 418425.7544 2036178.445 2296225.981 1674950.627 569647.6263 742031.9191 724423.1214 890932.7776 913507.8168 741052.0175 1413910.912 1104055.11 2468171.408 1456348.287 1468682.141 2456556.058 2771129.571 1230405.36 742069.1311 1004313.929 2633751.983 2995633.488 2120336.958 2267923.709 1185642.954 554234.1414 696049.6427 2366273.514 1526405.441 1048156.29 1010366.575 2916966.694 2994566.339 1041580.876 791189.5953 2632198.893 1572465.358 1852931.74 3091197.338 1496436.014 1952996.748 2064253.609 1762110.818 1995593.035 1502714.819 1985032.826 3098250.287 2500133.033 726910.4955 1435678.785 948316.6395 809261.475 689493.843 C00682;C02480;C03586;C03647;C03743;C04105;C06603;C14516;C14610;C20448 2-Hydroxymuconate semialdehyde;2-Hydroxymuconic semialdehyde;2-Hydroxymuconate-6-semialdehyde;ciscis-Muconate;ciscis-Hexadienedioate;ciscis-24-Hexadienedioic acid;2-Oxo-23-dihydrofuran-5-acetate;3-Oxoadipate enol-lactone;45-Dihydro-5-oxofuran-2-acetate;5-Oxo-45-dihydrofuran-2-acetate;cistrans-Hexadienedioate;1235-Tetrahydroxybenzene;25-Dihydro-5-oxofuran-2-acetate;2-Oxo-25-dihydrofuran-5-acetate;Muconolactone;5-Oxo-25-dihydrofuran-2-acetate;4-Carboxymethyl-4-hydroxyisocrotonolactone;ciscis-4-Hydroxymuconic semialdehyde;4-Hydroxymuconic semialdehyde;Kojic acid;5-Hydroxy-2-(hydroxymethyl)-4-pyrone;(S)-5-Oxo-25-dihydrofuran-2-acetate;()-Muconolactone;5-Hydroxymethyl-2-furoate;5-Hydroxymethyl-2-furoic acid M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=TXXHDPDFNKHHGW-CCAGOZQPSA-N;NA;NA;NA;NA;NA;InChIKey=BEJNERDRQOWKJM-UHFFFAOYSA-N;NA;NA 143.0338 33.3 3;3;3;3;3;3;3;3;3;3 143.0339_288.9 2183184.216 2536791.894 3828410.996 4240293.462 6504572.528 7679187.442 9734319.054 6682268.739 8847366.97 4979563.947 9633015.845 8110821.611 10516733.38 6641723.833 8469243.932 12487705.2 7305037.233 10344865.27 8915228.555 10649342.1 13250359.47 12394519.3 12977656.93 8612100.692 8427116.238 11139255.31 6410121.644 11038768.42 11808060.31 14887402.66 10297464.5 6667980.174 8655206.723 15986732.78 8383530.102 0 12864166.29 6247603.113 0 13832798.61 11878630.88 12110240.57 10378321.77 7375568.427 7229570.451 7790450.202 2480775.298 0 0 13378464.34 19557971.16 15906588.1 0 0 16383937.02 0 12810002.78 0 0 0 0 16133793.19 13176220.8 6850887.554 5602899.216 0 5017973.623 6850291.241 5036756.705 5671628.404 7507837.518 6222792.17 7248678.195 7725882.45 5952806.054 6268143.115 6400281.451 0 7095759.654 3526681.158 0 7839021.083 8744717.135 6998781.528 9157040.885 6710158.277 8889947.895 6726986.409 7924488.305 5823382.052 0 5075533.131 0 9662263.272 8820636.581 7369971.718 0 8522170.963 0 8272052.94 8767897.32 11606071.08 1739584.888 10641662.52 10284696.36 0 6925481.396 10971247.66 10403376.79 10551876.2 11423932.28 10388907.56 5050912.994 11388823.91 0 12266332.73 9019625.136 10943751.75 11067188.13 12478260.46 10394423.32 9432022.274 9020050.246 10801976.29 7747063.114 10511203.84 11253159.94 9502033.003 8563371.68 11889709.25 13923472.91 11532529.57 9224189.554 11290252.08 10308403.36 11030288.67 13215362.94 12246875.36 0 13398727.63 11916393.96 9036970.766 0 9853443.414 13528045.73 8216723.673 0 0 10775587.61 13087473.59 10984267.16 10512680.89 12712962.4 0 9877352.638 10218736.44 11098174.28 10689210.9 11598310.32 11216187.94 8405392.471 9261420.29 7685254.75 6810960.249 8526397.745 0 9453298.817 10999528.16 0 8653883.203 9822007.85 14202913.75 12806527.24 9536626.993 9546806.058 10561090.5 6570188.764 11654667.8 11232596.7 10878375.32 8532891.771 10200620.23 8945188.341 11684370.02 0 10745842.97 12671944.74 0 0 14266314.01 10417442.09 C00682;C02480;C03586;C03647;C03743;C04105;C06603;C14516;C14610;C20448 2-Hydroxymuconate semialdehyde;2-Hydroxymuconic semialdehyde;2-Hydroxymuconate-6-semialdehyde;ciscis-Muconate;ciscis-Hexadienedioate;ciscis-24-Hexadienedioic acid;2-Oxo-23-dihydrofuran-5-acetate;3-Oxoadipate enol-lactone;45-Dihydro-5-oxofuran-2-acetate;5-Oxo-45-dihydrofuran-2-acetate;cistrans-Hexadienedioate;1235-Tetrahydroxybenzene;25-Dihydro-5-oxofuran-2-acetate;2-Oxo-25-dihydrofuran-5-acetate;Muconolactone;5-Oxo-25-dihydrofuran-2-acetate;4-Carboxymethyl-4-hydroxyisocrotonolactone;ciscis-4-Hydroxymuconic semialdehyde;4-Hydroxymuconic semialdehyde;Kojic acid;5-Hydroxy-2-(hydroxymethyl)-4-pyrone;(S)-5-Oxo-25-dihydrofuran-2-acetate;()-Muconolactone;5-Hydroxymethyl-2-furoate;5-Hydroxymethyl-2-furoic acid M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=TXXHDPDFNKHHGW-CCAGOZQPSA-N;NA;NA;NA;NA;NA;InChIKey=BEJNERDRQOWKJM-UHFFFAOYSA-N;NA;NA 143.0339 288.9 3;3;3;3;3;3;3;3;3;3 143.034_209.7 2004926.384 1145031.647 1702578.369 2044931.126 2077822.123 2145481.317 5242544.446 5172166.913 0 3147173.221 942199.009 4048914.706 1401332.641 6077438.51 0 0 5062108.265 0 1191771.945 4155232.905 4614171.612 4722841.415 1063844.487 0 0 1523729.083 0 4987016.073 1854375.472 539370.7761 6582859.904 0 6789295.751 0 5890221.166 927718.282 3628652.498 7450597.275 0 1990815.933 0 8678970.638 2413011.778 2847936.103 4722334.733 3924132.716 0 0 4773399.631 5720242.032 4987423.575 3569092.701 0 379420.066 6790387.087 5161124.641 1190941.766 5505751.256 485218.4496 1689413.553 5046074.768 0 6348386.484 3197983.583 3516012.253 2633115.481 345655.6129 345797.8027 3822058.262 2001132.373 615303.3722 1125031.853 2298670.925 1325396.563 4010769.506 2455472.05 2027108.062 779849.8535 3042430.725 1086777.158 4264545.971 4986119.934 399362.5415 7783003.49 6564837.415 1409392.271 3134161.936 3965041.397 3943325.773 974434.9921 4076150.782 1399812.994 0 2848413.408 2844416.606 4719416.63 3218510.069 3250623.351 7304080.372 3421739.024 0 0 6516518.381 2169577.963 0 0 240081.9273 3052470.198 3612392.629 6090090.577 5832712.078 3934800.204 2896823.936 0 493617.0533 1776598.918 3146587.91 0 5782803.321 5327641.418 6582928.132 104112.7528 2846398.426 2747441.149 7009091.716 4514365.774 4923027.367 7544891.582 2520006.56 2657957.391 0 4313060.866 6588847.64 6044384.212 3420558.678 0 5736739.376 4290037.461 4723556.633 1909221.134 2505661.77 4961980.408 2611017.355 10275661.23 4055853.23 4978444.936 5343889.139 410674.187 3729092.709 343116.0121 5324500.688 3676640.564 4179643.47 6493972.35 4122630.644 951721.4725 4450651.059 1093384.762 2638978.829 2410812.193 1906797.459 1227315.895 5788760.429 3593194.932 1653425.339 2322548.02 3148162.806 2102208.735 10621269.17 3969844.826 4320687.737 1907825.894 3247959.182 1773396.17 6321626.524 6209252.644 1470096.638 3397697.092 4125141.254 568140.2007 3087090.114 6652289.095 4644029.264 2838952.356 2500840.855 1768082.829 2219047.317 7433590.299 5339716.819 3428996.297 497861.6747 C00682;C02480;C03586;C03647;C03743;C04105;C06603;C14516;C14610;C20448 2-Hydroxymuconate semialdehyde;2-Hydroxymuconic semialdehyde;2-Hydroxymuconate-6-semialdehyde;ciscis-Muconate;ciscis-Hexadienedioate;ciscis-24-Hexadienedioic acid;2-Oxo-23-dihydrofuran-5-acetate;3-Oxoadipate enol-lactone;45-Dihydro-5-oxofuran-2-acetate;5-Oxo-45-dihydrofuran-2-acetate;cistrans-Hexadienedioate;1235-Tetrahydroxybenzene;25-Dihydro-5-oxofuran-2-acetate;2-Oxo-25-dihydrofuran-5-acetate;Muconolactone;5-Oxo-25-dihydrofuran-2-acetate;4-Carboxymethyl-4-hydroxyisocrotonolactone;ciscis-4-Hydroxymuconic semialdehyde;4-Hydroxymuconic semialdehyde;Kojic acid;5-Hydroxy-2-(hydroxymethyl)-4-pyrone;(S)-5-Oxo-25-dihydrofuran-2-acetate;()-Muconolactone;5-Hydroxymethyl-2-furoate;5-Hydroxymethyl-2-furoic acid M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=TXXHDPDFNKHHGW-CCAGOZQPSA-N;NA;NA;NA;NA;NA;InChIKey=BEJNERDRQOWKJM-UHFFFAOYSA-N;NA;NA 143.034 209.7 3;3;3;3;3;3;3;3;3;3 143.0376_193.1 401639.7831 0 0 0 773713.43 690279.3046 0 0 0 663890.3402 650071.6692 764192.6757 1322297.09 486780.4784 0 0 0 0 0 684792.5336 697663.4435 729751.8945 566241.1822 541373.8727 975411.4409 860815.6309 861965.4949 0 0 0 0 0 662404.0994 574262.3144 0 441068.1919 702238.0983 925439.997 470067.8829 700746.8972 431836.1725 0 662286.4368 0 703886.1829 1030840.471 0 0 0 0 775282.8005 799956.4668 0 0 0 0 0 0 0 0 0 0 791112.5164 0 553306.8143 0 0 795343.8332 0 0 0 0 824026.9303 0 0 604417.8481 0 0 0 0 0 0 0 0 0 467593.8221 800253.7978 1063009.323 0 671773.0105 0 370962.3241 478911.4381 580117.8473 602212.5099 576092.9361 0 0 0 0 337753.786 472367.6466 0 1292866.117 507365.887 467202.9901 657854.0839 0 1083296.333 457716.3066 0 0 1375077.176 1387763.485 0 0 0 529906.938 831520.0378 746134.6795 472864.23 0 0 0 705876.1583 919920.4005 0 562054.9129 661989.5962 0 628002.2746 0 741673.4767 0 670934.251 596755.3926 559291.5139 578732.5876 571530.9451 328594.4499 718708.5072 473843.6685 0 0 0 0 0 0 408794.0312 433527.7807 882055.2046 0 372268.646 0 531883.5639 337548.7958 557453.8208 819849.8767 1254656.581 411250.3416 885032.4209 1113613.229 603640.1229 500639.4093 829595.8103 508301.5158 670366.22 348335.5216 270771.5255 0 802816.5626 615188.3294 0 743941.7698 1245037.255 1024622.537 675121.0401 301212.6085 772633.7918 921514.5841 974704.4699 607953.3453 794609.289 905502.0823 754377.2155 447301.9166 572843.2744 0 0 0 0 C19207;C19365 4-Chloro-ortho-phenylenediamine;4-Chloro-12-benzenediamine;4-Chloro-meta-phenylenediamine;4-Chloro-13-benzenediamine M+H;M+H Multiple NA;NA 143.0376 193.1 3;3 143.0395_291.3 632383.6709 565480.314 673404.1044 224710.8148 1055554.353 1062450.395 523186.4638 460685.5283 508752.3776 512916.7945 544924.2966 527318.3172 417972.8537 504315.2747 732089.0255 733639.8936 898496.7966 658215.7636 342413.7045 321437.539 466615.9174 481155.7687 428351.0678 228320.8586 355192.0842 300075.6421 595765.6589 738600.924 512943.2689 846891.3843 697355.4585 481481.1386 292807.2388 171005.4561 0 307055.3426 380326.8422 390993.8917 523003.5259 312283.4993 221133.0697 459532.1727 419608.4397 518703.0308 445817.3949 285043.5001 0 0 0 446127.5012 0 0 637248.2921 813207.5388 966822.3789 553045.4629 584103.6994 409496.952 604315.152 286292.6616 702151.7095 166804.1 698052.6479 0 270833.276 324556.2168 411521.9582 252808.7513 0 598511.5789 285168.862 411042.8906 297382.1312 416770.8214 273059.6009 405238.5295 358661.2209 779163.797 756386.0234 636605.7269 785030.0114 619553.1264 670450.5138 275575.4938 666946.15 366002.6562 334233.6976 498116.1857 343791.4115 448298.6703 444590.23 596221.6278 357581.152 442753.5415 285111.1454 406294.5663 308759.7898 421737.3058 517844.6635 512058.4542 459404.8107 463991.0875 0 642088.7922 583187.1913 760733.555 0 1003287.239 0 198038.7198 649248.7597 481428.7794 0 555735.5764 319991.9117 498149.345 0 559798.845 0 0 486298.5757 604721.6534 0 450643.0827 431075.0703 0 0 559899.3499 537167.444 412738.3863 540762.647 350783.16 0 0 0 563966.4472 637060.1025 0 0 0 411147.3462 154935.3369 393535.4459 472838.1968 259283.5202 538072.629 0 0 567083.616 512806.8937 0 0 529528.2469 0 0 643622.9759 0 619968.3786 667839.787 572916.6094 0 0 0 0 0 0 441193.8905 518017.8252 436092.3498 0 0 426347.0457 493082.2444 0 0 0 0 0 0 0 0 260612.6686 766873.8437 307343.9938 552494.9894 338262.7822 0 254725.7725 0 0 0 - - - - - 143.0395 291.3 4 143.0498_110.6 0 0 20243607.69 20960760.45 31678927.86 33033492.37 0 0 18769823.63 59509542.25 51654660.1 54481603.1 40492151.39 33124432.5 5025272.486 0 12997939.21 0 20055962.4 0 58481206.16 48467711.14 9157722.873 0 47152360.32 45594177.27 9446318.676 70632689.68 41562401.57 0 0 0 47298218.45 26583852.02 35492475.27 78356108.3 97836339.34 0 0 0 0 58958016.95 0 56000483.31 57844875.75 60735365.21 20106530.26 27726896.89 24779711.81 19035921.81 19252665.06 19303881 0 36824888.69 0 19636101.56 0 0 10961094.3 43420933.48 35952904.04 6739152.704 0 21706289.2 22256337.14 46900942.52 30223982.07 27357709.72 36632751.43 54586664.39 11450860.5 20188139.66 32908493.16 20652808.36 31945254.08 63579176.59 67265880.09 30065232.88 0 30291006.73 17664652.66 22519964.31 76306952.62 82258458.54 20019544.96 107438763.1 35026559.8 17497597.35 41701580.53 77924496.35 43485139.62 34583645.07 48451387.73 52950965.24 22761981.08 19991252.04 16340505.25 12793480.04 15997533.32 15553925.57 21093007.17 21814081.72 55130237.05 23265142.61 54058177.71 17513947.35 25560955.23 20024766.51 29200519.87 48866090.5 16651788.15 27372362.64 55326976.93 47137036.57 21259079.82 22935979.48 18694073.42 32252559.28 39266142.28 43508182.42 20191418.01 19445943.96 48727356.68 36094192.16 36579591.61 53138486.9 35152236.6 34719813.78 142139044.5 73849727.36 55536931.37 37602625.95 56947715.15 38891597.88 113028853.6 30230224.46 36609695.95 30273140.57 60154080.21 27457300.25 33624793.27 31619068.04 17397214.47 16433899.52 15051535.57 9846507.208 13248806.7 12850788.59 13962534.2 14056423.28 40397670.19 18201726.4 15315005.65 24529893.55 36623124.66 39663013.07 19983457.22 47005188.85 50041172.95 55705084.99 52831143.09 57900173.06 61077657.58 33612353.87 30885858.83 42724104.14 25347132.42 16093233.84 14510155.54 61605058.83 64747398.48 55433572.57 24406172.39 61991541.56 70689944.46 117826831 44374065.71 29713628.26 43688767.02 49426408.28 101021554.6 52167185.84 25450880.44 48520879.55 30695062.03 30040285.07 27078411.54 15659290.81 13717115.96 10039926.63 12086973.24 C01624;C02666;C03012;C07719;C07726;C10667;C14784;C14785;C16213;C20327;C20646 Vermelone;34-Dihydro-38-dihydroxy-1(2H)-naphthalenone;Coniferyl aldehyde;Coniferaldehyde;4-Hydroxy-3-methoxycinnamaldehyde;Ferulaldehyde;Naphthalene-12-diol;12-Naphthalenediol;beta-Naphthohydroquinone;12-Dihydroxynaphthalene;2-Formyl-1-indanone;1-Formyl-2-indanone;3-Acetyl-6-methoxybenzaldehyde;12-Dihydroxy-34-epoxy-1234-tetrahydronaphthalene;14-Dihydroxynaphthalene;14-Naphthohydroquinone;Naphthalene-14-diol;23-Dihydroxynaphthalene;2-Oxo-4-phenylbutyric acid;2-Oxo-4-phenylbutanoic acid;2-Oxo-4-phenylbutanoate;(3S)-2-Oxo-3-phenylbutanoate;(3S)-beta-Methylphenylpyruvate M+H-2H2O;M+H-2H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-2H2O;M+H-2H2O;M+H-H2O;M+H-H2O;M+H-2H2O;M+H-2H2O Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 143.0498 110.6 4;4;4;4;4;4;4;4;4;4;4 143.0552_119.4 0 281334.4864 559475.6407 490359.2144 1806711.587 1206280.966 787950.1321 1401829.965 1681210.238 2025923.227 1615677.956 1162118.327 2061783.772 2081138.15 1353226.104 2925759.082 2084044.675 1140733.855 1870018.231 1209064.082 1761685.838 2823383.757 1192158.533 979352.8595 2120667.29 2334486.125 1307472.97 1741831.036 2222907.895 2321807.152 2101192.267 1621155.966 2293396.4 1175226.845 1593651.806 1360864.152 1386958.029 1686724.944 974109.8547 1395128.671 1074734.327 2549979.907 2915138.101 2387927.073 2639246.211 2170493.933 587335.7015 349912.7883 612167.3364 522574.4269 296580.7511 301437.5467 886302.502 990193.1267 1995820.629 1195379.925 1752458.727 1871668.095 1769843.67 1836479.173 952093.2481 1186472.085 1032623.778 1284553.055 1815042.071 1288246.916 1329609.92 1742769.653 1625222.216 1468653.246 1244744.159 939367.8418 736059.458 763584.2716 1581693.548 2278874.409 2230499.811 1291335.629 2083042.348 2577620.833 2276268.256 2072625.535 2791804.627 3145237.365 1241113.821 2011493.212 2131090.968 1800188.612 1741583.316 2814153.911 1124669.416 1943899.835 2254725.837 2273385.717 427567.6815 323687.0868 250173.1664 432397.3724 371069.3933 468233.2837 749958.7713 776321.9979 2114518.647 1082283.844 2015838.567 1467049.542 830973.2052 1638600.789 1150543.406 1835206.857 2336827.569 1620049.309 3274586 2216887.812 1583774.149 1661647.475 1628407.03 1591009.236 1231925.047 1601426.121 682767.8133 587717.7837 1375825.673 1545779.018 2124450.258 2220894.075 1686909.413 1913757.899 3339322.572 3437653.121 2968907.314 1704323.918 1369044.509 1426482.624 2253854.695 1425116.186 1400149.415 1252670.1 1475007.037 1840001.899 1676349.114 1955256.676 507870.3424 401368.8436 460286.461 588366.1656 630203.9193 640117.3946 782044.2196 784533.3111 1824338.776 876445.624 960520.015 779245.2427 1681682.451 1993053.001 1452829.002 1862663.779 2015584.211 2277508.193 1072311.105 1300688.824 2131610.045 1535748.56 1950302.747 1992591.21 1256497.442 817074.501 746966.401 2965870.308 3169742.771 2679837.452 1324264.066 2410961.956 2248107.319 2165375.05 2249488.4 1643760.978 919564.3805 1932320.097 1453997.774 1938196.483 1850038.538 1442988.084 2046968.066 1984288.639 1670483.684 660907.5993 591582.6123 585032.8418 611901.3764 C00086;C19568;C20306 Urea;Carbamide;N-Nitrosomethanamine;Methyldiazohydroxide 2M+Na;2M+Na;2M+Na Multiple InChIKey=XSQUKJJJFZCRTK-UHFFFAOYSA-N;NA;NA 143.0552 119.4 4;4;4 143.0634_126.5 1868628.783 3017076.933 1531327.731 1479268.677 0 624161.2729 0 0 560507.1552 718364.8001 477252.7645 10288059.64 6812850.84 862472.3697 491545.9815 583069.9827 543400.2685 0 0 860590.7381 953623.6897 0 998620.5614 1120861.35 1031287.728 103048.6307 1189275.764 624388.8215 949334.7061 0 1819479.082 0 1020639.711 1578441.02 704134.2997 4609082.504 972752.6502 1321781.167 442323.1108 490798.2068 393051.4606 2175473.964 1031125.308 803275.9538 733567.2735 347514.1274 1255161.413 1213844.048 2555253.174 1670399.927 1196989.834 1252384.273 0 0 1254216.064 0 0 0 0 1610484.5 0 1002977.778 1880525.829 0 1003235.285 0 0 1022331.403 0 1507173.906 888245.0495 0 0 0 774247.6926 1027391.116 0 761851.0157 0 832997.7799 0 0 648920.8333 1282878.499 1334867.811 10755360.43 0 768187.3549 0 945180.1022 0 733835.9044 766649.2704 716428.9922 858905.257 911826.4306 1265321.256 1263045.45 925268.812 829510.8285 0 0 1306191.177 1112470.13 6599967.724 554225.5292 570330.6066 0 0 1620621.564 869809.0541 0 822621.9449 845459.1853 455334.0816 0 0 938482.9915 869660.1032 784172.5295 0 0 912575.3921 637195.9088 1043438.787 1311957.054 0 745995.2432 9029425.23 2327603.855 615873.9499 875382.7734 1053455.639 0 5049272.674 635061.3251 379199.3347 499293.9216 0 0 583874.9037 0 755841.92 762468.9077 1212974.834 1375120.634 928810.8242 860331.5013 0 0 0 0 1039316.972 0 409275.2525 876666.8856 775884.6935 9849248.8 881410.518 1504396.663 649125.0211 854954.9792 0 934114.1407 0 1253307.839 2767598.475 0 0 0 545670.7059 1631738.004 353731.5781 1169524.56 2802696.256 1124797.078 728693.7133 787034.6387 2857207.099 714660.214 4544656.691 768373.5134 614695.9138 323562.8991 1186793.141 262877.9897 258879.7451 880518.9528 903287.5465 1535378.79 5080941.153 C01677;C19419 Coformycin;Ethylene sulfide;Thiirane M+2H;M+2ACN+H Multiple NA;NA 143.0634 126.5 4;4 143.0704_12 217144.3216 222694.9473 2092295.144 141750.191 221339.0383 197411.1827 145314.8678 140618.3816 177567.3813 191083.2518 143823.0051 234768.1503 184020.9146 0 4734666.344 233976.5453 183589.5764 164992.7288 126309.7323 141749.9776 144223.2896 202110.8703 50244.797 135550.7438 189207.6453 192120.2991 161196.9094 166077.1572 197987.4387 179841.7782 189261.0023 120328.8355 174605.5323 166746.2544 147421.1901 174801.0324 186615.5605 89337.57562 154804.5232 165824.2449 172401.8867 164575.4768 162084.3436 174502.233 199259.257 180035.1441 79898.28929 1989262.069 3640008.142 3568137.15 3016820.736 273259.4608 272203.7517 277793.3612 289099.6776 287247.7974 294276.698 302743.363 288385.1847 267924.0459 270460.2668 318959.9099 324322.8054 488485.9544 225299.8858 309647.838 287540.1594 292903.4365 256742.5367 153769.2956 249526.9978 289592.0365 302797.1789 235893.9993 236955.0518 254515.8531 291537.4267 304699.4401 285644.005 249423.5642 254656.309 255644.4619 269339.2915 254591.8061 282401.688 280433.0157 274161.7371 261139.0347 202023.141 244886.9921 223522.0503 239409.2129 268141.2181 303056.3353 260551.2574 182106.2687 218322.8928 3208447.73 266455.4169 210370.7319 261291.0751 277159.0489 199538.578 213645.2442 290410.2069 279860.801 317278.5305 227037.2174 302160.4535 281884.4608 296596.0177 322983.7815 347836.5478 264261.6054 306914.0843 267450.064 260270.1648 298307.0342 269382.9203 255303.0761 269986.9728 280399.475 261155.8478 254410.1288 265584.2625 234354.0202 259159.8481 341367.4302 295347.6797 338341.0209 230788.9368 306301.6499 273121.7876 204484.9915 293208.6297 207302.4132 255930.5978 286105.2848 244706.173 245575.0922 166582.2319 318533.574 205851.7931 3111387.496 277303.2169 253841.9952 2653430.187 276286.6708 278577.6014 228422.4361 216296.3033 258662.9282 220817.8769 250079.7342 280209.0059 289087.9212 297491.2918 352169.0701 281835.733 279587.9392 300754.1008 278138.9568 247350.1589 276281.4736 181085.1986 275942.6154 251874.8509 241625.431 229721.7388 260378.0078 316043.776 237077.8713 206388.3402 309213.6012 249245.5818 239700.384 283946.8401 246114.2621 273981.188 284338.7098 260221.052 247770.6133 307029.2134 255806.0213 205179.9887 266237.8632 288964.2276 254643.4052 120247.1661 3551423.538 262269.7926 C03767 4-Oxocyclohexanecarboxylate M+H Unique NA 143.0704 12 3 143.073_45.5 5823667.648 8433158.869 7121730.119 6788207.87 1132988.422 0 1228454.563 271441.8455 0 0 847003.7364 0 2095544.016 1646378.682 834896.5515 819344.362 1401419.775 236015.8132 0 1010148.748 1331742.618 0 442960.2153 0 310256.5087 1315363.573 324668.4345 3487844.699 402383.5633 0 0 1548658.337 273772.6623 0 0 0 1113633.242 1066978.163 359627.2107 0 381329.1012 2401175.932 0 0 115819.4952 0 6530366.206 6613243.502 7805862.058 9039420.642 8591269.093 7581633.991 0 632297.344 0 628063.5844 391913.4976 3667406.18 1504124.969 1143368.938 1328887.835 1538655.686 0 0 0 397065.6625 471066.1074 1753141.755 0 1288726.57 1381447.484 0 508084.9027 0 321271.4546 0 0 685035.6056 1529759.775 586815.3689 0 917400.2867 993534.7089 573644.2125 257877.54 2634101.879 810029.672 752923.8216 518984.0868 788872.5039 0 3651714.834 3455254.573 686721.5761 6689025.691 6475497.777 7518633.927 7670039.481 8018771.999 7619636.275 254603.1984 228454.5476 1844272.705 0 1540886.742 517440.952 524050.6078 0 1702170.759 0 1138624.199 383234.3123 0 669554.8688 1497000.454 407478.0106 711368.3724 1640350.73 0 2646951.42 244158.3046 205524.5472 0 1614751.489 1067720.248 2686132.326 0 0 3421474.295 1667583.046 475641.472 856782.1583 2747723.678 847471.3694 1341558.412 666520.7875 596608.8955 615739.3956 2878928.355 951226.8166 1140341.868 0 7290530.06 7196483.04 8377087.184 6611397.279 5953153.867 5796544.438 1589629.003 0 0 0 0 658325.8949 755441.9619 0 1079341.604 0 407933.2365 0 788411.6825 294072.8113 0 0 0 0 0 0 2435509.688 0 4252095.887 0 0 1151393.419 909697.1055 721336.2843 0 0 1011969.559 1320025.243 0 1575591.899 776457.3496 0 185343.4555 0 0 5799165.652 6089386.518 6760799.472 7486920.717 - - - - - 143.073 45.5 4 143.0816_18.3 1006711.22 1889703.468 323878.102 1875883.616 5832903.883 5493936.674 285406.792 241578.8538 229548.7625 277347.594 249012.5611 240074.5358 264510.6221 270844.7406 236974.5018 250511.9576 258667.9438 261452.3031 251396.8782 255221.769 245874.093 297019.4989 284634.3614 251430.3908 4543541.417 4959721.456 266849.4745 253468.5671 2849022.923 242475.7264 247144.5257 263442.4368 2037362.158 244397.4288 4469487.21 259203.2082 265775.8991 224382.4297 209607.3506 3232520.429 196670.7783 208487.1387 204568.272 217587.5713 4119271.246 4208323.169 1098952.935 365920.2631 1342190.773 804021.4253 131130.598 135396.1134 4972829.21 4894990.012 143092.5045 1403183.216 1733201.077 2801641.558 5861860.038 149827.837 798068.3738 157708.8616 147614.9911 1367577.892 2203671.273 152160.2125 1146420.752 153059.6117 143333.2858 157065.4002 121170.0356 130466.4686 3611364.733 3483162.967 3911653.16 162098.7291 158410.5377 173392.3726 140608.2198 164982.9381 179520.4126 182593.3887 108321.8195 165110.3903 131321.7763 5380375.905 153332.4283 140728.4382 147121.3722 155916.9524 179572.7714 2091746.876 3633060.543 3889376.581 172245.9917 138221.7633 177668.5665 409327.7988 403093.7268 353028.1239 3920757.169 3721754.673 395096.6461 379880.2699 361768.0527 381007.8618 365273.9812 356791.2762 366299.3823 370011.8759 1615816.593 378968.4141 411601.7611 362113.0556 4451426.269 387067.6855 407461.7259 353934.7392 7931468.669 385095.4915 3233756.322 3142735.814 343167.5907 390506.3603 359132.4923 390305.0358 369399.1682 4762118.441 397055.302 361331.7768 351697.8974 361493.3605 357845.0636 373993.3844 395634.676 363994.4134 384961.4207 392834.475 361120.8446 371132.0437 4133182.025 4489423.319 332596.0895 374868.9932 318281.9615 492804.0348 470799.3599 487433.2686 4353736.707 4020595.572 501033.5352 519087.4686 504355.7496 511460.5446 471219.762 518850.7978 494224.0596 521548.6373 511397.7438 494870.2332 525684.6671 518436.6239 477923.3585 482020.4622 463996.6316 465558.3474 474972.2398 4434114.469 3908776.406 436614.9623 363602.0215 391038.1874 388066.8271 6814342.772 402613.2578 351062.1024 398994.6859 380129.0131 374772.2603 381790.3799 354587.7707 344945.5118 404592.7807 333934.0916 402440.9449 4896348.624 4784697.619 390233.1953 383835.8176 376077.5828 3028723.315 C06231 Ectoine;L-Ectoine M+H Unique NA 143.0816 18.3 3 143.1067_109.2 2131554.951 920518.1811 813491.7815 775946.6834 299735.882 447419.6323 1343893.274 873819.6308 838229.8707 571451.3461 609389.1357 789927.83 913703.6546 901408.4242 1389424.576 959182.3024 788288.9089 854462.1042 778760.4805 666211.5489 859231.4854 818091.1439 834895.1914 1007672.323 419313.8934 846529.5388 1036009.593 1124506.169 1211451.417 1130299.599 1038784.76 1088001.359 1052116.588 1079552.34 1015399.931 833263.1596 906223.8162 1143921.024 919239.7192 1054057.163 614474.1956 1004540.633 747130.1138 818977.8985 848759.7116 383085.1485 736678.762 1407525.785 1313252.017 679830.1448 879792.6288 1181779.642 1185308.662 1328672.297 1422667.334 1315558.579 1324541.565 1159101.539 1063790.037 1047860.875 1338483.372 1267578.864 843910.7277 2407855.576 923392.2737 1258255.28 1118972.332 942796.5841 993301.7802 872995.4092 631506.8885 980765.6348 1027958.474 733950.6139 595398.3154 636779.223 1004370.15 951948.8386 844170.3703 812504.2762 795142.9586 722526.6338 629369.1056 669133.5761 740523.5164 1068304.933 365994.9509 715558.0855 675946.6922 603970.3482 681934.3685 655497.0407 610260.0577 628414.1389 831691.9233 755837.7199 787154.9745 1349248.379 1082142.643 1347346.993 1617197.866 1120201.803 819781.6704 947185.2076 1107158.754 792224.2024 1149123.418 768532.381 837551.5188 971762.3216 910563.1746 895784.3463 969123.2852 1007889.22 815240.6865 419788.2985 787986.3625 880779.2828 1216482.843 1127594.304 974440.0931 1061438.193 835179.1369 630611.9947 564591.7363 807572.829 737255.7861 925416.6661 1456916.123 868959.4762 677492.0817 528785.385 847123.5693 825298.3287 1333277.185 520540.9927 837932.6943 786059.153 814372.7966 794740.2971 844677.0855 823840.4309 1285526.401 1244813.609 1369105.43 1257008.145 1079235.258 924362.3241 861272.5959 951447.7759 711776.7643 1011183.905 794645.8726 598065.417 942034.0653 918971.5142 1094550.736 1397044.416 653002.5201 757301.5748 896701.6319 1033032.165 1099606.895 974284.8632 1160913.472 824817.8645 455030.0492 583567.1872 1027924.958 1084070.68 907368.3926 985547.1891 913202.5677 787639.4741 749692.9937 663036.8474 819436.508 827214.3052 1088734.522 683161.7499 1293980.923 942545.9677 859196.1533 807652.3536 955707.4847 520610.7522 665309.4484 924790.0911 1354490.342 1158931.328 866960.7157 C12104;C12297;C16648;C16653;C16654;C19318;C19757 Cycloheptanecarboxylic acid;Cycloheptanoic acid;Cyclohexyl acetate;2-n-Propyl-4-pentenoic acid;4-En-valproic acid;4-Ene-VPA;2-n-Propyl-2-pentenoic acid;2-En-valproic acid;2-Ene-VPA;2-n-Propyl-3-pentenoic acid;3-En-valproic acid;3-Ene-VPA;Allyl isovalerate;(Z)-3-Hexen-1-ol acetate;(3Z)-Hex-3-en-1-yl acetate;cis-3-Hexenyl acetate M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=YYLLIJHXUHJATK-UHFFFAOYSA-N;InChIKey=UMYDNZXEHYSVFY-UHFFFAOYSA-N;InChIKey=ZKNJEOBYOLUGKJ-FNORWQNLSA-N;InChIKey=WTMAHJABDOHPDJ-HYXAFXHYSA-N;InChIKey=HOMAGVUCNZNWBC-UHFFFAOYSA-N;InChIKey=NPFVOOAXDOBMCE-PLNGDYQASA-N 143.1067 109.2 3;3;3;3;3;3;3 143.1067_273.7 2419556.93 1731627.386 2055388.635 2552406.174 1531349.298 2643021.429 2045624.939 1757847.973 925187.2065 1470710.523 2482408.155 2035802.262 2496330.772 1834732.651 2859918.672 956265.7791 2112090.305 2277663.569 1540734.186 1875180.725 1780472.795 1173732.874 2317053.999 1444044.312 1430131.383 1235430.719 1361440.603 3082570.848 878943.1704 2297443.692 3046148.49 1232093.382 913064.7511 2234530.923 2135427.727 2586509.805 1604829.967 1952283.656 2146207.897 1008542.266 2242912.872 1824769.648 1595467.873 1602748.868 1053228.185 1751784.181 1651433.295 2451471.617 1352895.391 1588326.793 1821393.916 1787381.174 1533800.218 2294181.448 2116743.327 2346393.783 2550854.918 750958.7004 1788549.662 2879769.094 1442395.448 1709130.575 1421742.43 1863786.712 2748339.538 3401859.57 1130269.953 1591712.12 2824455.949 1779717.638 2451535.278 829743.3079 1647854.238 1122668.175 1584429.579 1745505.795 1498519.13 977550.7472 2322353.286 1737964.853 2119277.253 522592.2601 2213270.333 2270409.337 1403452.811 1994869.379 1326589.618 1882622.629 1256804.028 1877212.188 1300660.583 2041425.47 1238913.84 2160776.553 1378842.05 2015705.521 1745453.869 2735149.875 2606793.522 1560378.484 1234102.518 1568081.305 1547951.426 1367544.383 2989773.561 1440910.781 1505331.3 1395324.528 2476476.426 2965645.502 1841136.131 1155186.554 1364672.079 491584.7359 2105390.29 2066217.086 792402.9661 1633579.037 1192467.338 1959272.6 1126111.186 2286387.911 2004352.754 1857571.685 1466451.634 1581840.571 691260.7063 1730120.47 2039391.911 1678592.619 2133816.684 1940173.994 1175185.237 1728153.888 2205156.351 1295443.622 175852.1674 1316213.911 1387591.34 2417406.732 1346768.255 2595152.085 2167739.309 1305940.497 2514764.542 1896016.473 1599582.464 1215738.079 952714.663 1519998.607 1498500.872 1415899.528 1720793.241 1763976.172 2475655.38 1283086.249 1183404.585 1373716.66 1602622.881 2755342.758 1843673.07 1736599.547 1097686.391 1374432.312 811908.1214 1397205.671 2365981.13 2314171.348 3280905.448 2399467.553 2064489.079 1690169.026 1407294.802 2273126.525 847573.6839 1990169.833 1961270.184 1810127.311 1515456.486 1966406.871 1941095.541 2289263.905 862986.562 1199182.731 1877225.868 1300096.573 1937978.692 2472114.529 2540165.077 1643443.636 2379622.778 C12104;C12297;C16648;C16653;C16654;C19318;C19757 Cycloheptanecarboxylic acid;Cycloheptanoic acid;Cyclohexyl acetate;2-n-Propyl-4-pentenoic acid;4-En-valproic acid;4-Ene-VPA;2-n-Propyl-2-pentenoic acid;2-En-valproic acid;2-Ene-VPA;2-n-Propyl-3-pentenoic acid;3-En-valproic acid;3-Ene-VPA;Allyl isovalerate;(Z)-3-Hexen-1-ol acetate;(3Z)-Hex-3-en-1-yl acetate;cis-3-Hexenyl acetate M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=YYLLIJHXUHJATK-UHFFFAOYSA-N;InChIKey=UMYDNZXEHYSVFY-UHFFFAOYSA-N;InChIKey=ZKNJEOBYOLUGKJ-FNORWQNLSA-N;InChIKey=WTMAHJABDOHPDJ-HYXAFXHYSA-N;InChIKey=HOMAGVUCNZNWBC-UHFFFAOYSA-N;InChIKey=NPFVOOAXDOBMCE-PLNGDYQASA-N 143.1067 273.7 3;3;3;3;3;3;3 143.1068_16.9 2265661.582 1788193.912 1533382.705 983192.1158 2175346.252 2766267.764 457984.5256 675935.4932 1395883.645 390322.7531 665365.2464 3276666.265 462897.5388 541853.3689 952553.7269 494931.67 869487.6987 632306.4295 362889.1731 264941.5026 342267.7377 304576.1095 593124.7805 791780.268 2327768.958 1930731.602 2397618.228 562694.963 506914.5134 2484962.206 1271837.435 425585.9212 611545.1565 1541310.258 207479.9735 890032.105 315700.4397 270841.016 353871.3605 375018.9645 947482.1784 579807.028 522794.1116 413614.4017 1417276.952 2492787.844 775788.7471 653483.7918 2079421.882 1538468.344 1359762.468 1276995.662 1715971.03 2133060.728 949285.0494 971513.2719 710286.2545 609482.1251 564775.9613 510454.4049 483308.018 628691.4248 456436.484 2090995.26 607678.5549 708639.5694 879300.5255 898649.2786 4577692.921 1126775.979 897000.5666 620353.8145 1890770.184 1521086.532 483330.3143 601934.2101 966907.256 771254.9543 1314782.262 1378637.728 1332035.16 514345.3168 403537.8386 624341.2086 409030.4376 443801.3578 437318.8019 446714.069 398393.8732 513463.5984 348016.3344 376344.0213 2521314.788 2522116.645 621188.1025 731785.5898 870739.9519 1338705.164 1348045.87 699435.8722 1821183.83 1622834.592 531338.5521 578580.6182 1909581.074 420953.7696 1080510.682 510820.2365 436861.194 1564595.558 618532.2676 626588.1555 510451.049 516700.8916 587596.9203 498412.3777 484053.9599 477162.0849 469731.6705 451520.6821 1549198.072 1708090.544 638611.397 477922.2873 449081.2602 632583.5937 451064.1843 646906.6357 4613107.48 561446.7088 516212.0288 1027868.544 502565.2658 451324.2338 2093930.544 561664.9847 2410114.925 1059792.155 520141.7485 465403.0326 2132657.966 2808798.582 749708.9633 730901.4795 1667234.179 840342.5782 1286288.866 1175924.708 1498209.759 1437260.994 463013.8297 516753.5859 934795.5232 379109.0951 434859.8035 495621.3981 1240016.823 2407685.925 751797.8256 1382603.79 509216.2479 489236.7722 496448.2116 453524.7464 443219.6144 496843.3875 483909.8843 1540809.582 1545771.506 685189.1556 618895.0983 558894.339 679732.0472 462346.7533 554124.795 410895.4059 782130.1808 689537.1323 390638.3 482510.4477 5016523.36 476421.6829 653759.1281 1375913.233 551121.7359 1781340.794 2255899.831 1109973.738 1055534.264 1357878.558 2810846.26 C12104;C12297;C16648;C16653;C16654;C19318;C19757 Cycloheptanecarboxylic acid;Cycloheptanoic acid;Cyclohexyl acetate;2-n-Propyl-4-pentenoic acid;4-En-valproic acid;4-Ene-VPA;2-n-Propyl-2-pentenoic acid;2-En-valproic acid;2-Ene-VPA;2-n-Propyl-3-pentenoic acid;3-En-valproic acid;3-Ene-VPA;Allyl isovalerate;(Z)-3-Hexen-1-ol acetate;(3Z)-Hex-3-en-1-yl acetate;cis-3-Hexenyl acetate M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=YYLLIJHXUHJATK-UHFFFAOYSA-N;InChIKey=UMYDNZXEHYSVFY-UHFFFAOYSA-N;InChIKey=ZKNJEOBYOLUGKJ-FNORWQNLSA-N;InChIKey=WTMAHJABDOHPDJ-HYXAFXHYSA-N;InChIKey=HOMAGVUCNZNWBC-UHFFFAOYSA-N;InChIKey=NPFVOOAXDOBMCE-PLNGDYQASA-N 143.1068 16.9 3;3;3;3;3;3;3 143.1179_37.6 3471344.847 2298305.179 2688676.193 2996879.58 3949470.888 4246458.121 6611478.456 12113648.25 39732789.62 16229625.12 18611979.49 12362977.32 26724716.96 10858421.36 17447774.74 16282254.7 10493973.03 17528883.91 16432243.5 4846911.159 17233462.6 5074504.761 2056586.208 7177158.963 2159380.476 2418292.303 33646905.67 9926905.077 13268131.56 22775650.59 16907115.79 11295769.25 34052468.29 21363781.27 6993201.736 33278369.63 13505768.73 7737248.65 4629573.509 6946693.77 9179645.152 12831007.86 14478565.66 8705077.583 2236322.336 2338955.222 3427229.926 3439653.174 3212355.283 4539844.688 4125654.647 4103704.317 6481253.854 7122575.423 14215602.69 8603452.639 16965410.62 7018302.248 6744973.113 14329294.9 3846117.586 8157067.458 3645441.536 5551491.713 5699109.98 7865249.469 21074489.25 6714581.764 38906365.29 9738956.957 8442344.542 8024677.875 6345199.329 6756584.475 13230758.91 29291900.46 16117790.95 11372206.51 13252399.71 15358294.39 15939760.05 10136257.38 7278985.366 17357625.44 13179664.37 55157667.88 12419886.42 30166140.12 10852597.89 11082664.9 7646171.505 11264682.54 8002072.409 8754857.784 4354081.658 3694319.936 4322813.666 3637621.076 3507799.948 3594606.3 4432609.021 3607237.913 10408699.79 22465053.7 22866562.7 9987642.362 11604676.52 9524473.033 6056099.549 54832536.26 18274805.17 7267298.535 11201138.86 9315990.989 12277806.58 10840828.7 8865687.67 11113568.24 9420402.98 9707989.937 4201749.082 3512964.78 8132836.152 9765218.116 21153039.34 32246485.74 7022224.41 18258932.46 16720103.73 24654215.91 21572628.26 23718876.97 29368289.16 14454930.75 21185137.41 8788417.477 12902985.95 12420987.05 7797674.113 7273821.984 3697261.094 4706267.871 3283906.412 4056598.423 3453614.496 2407930.882 4262801.353 3451003.226 3651719.708 3558066.896 11281304.07 6322902.354 18307275.98 9550720.071 14925285.35 14457372.91 23287770.17 26880541.42 14305709.89 31657799.53 15622574.02 28990141.7 0 325451.433 0 18118980.56 9851124.65 0 3396137.669 15218108.86 13479860.45 4306844.153 14717514.1 24345059.37 14959319.95 24154334.53 19163332.11 16012913.09 16371201.15 5309647.962 19548857.45 11043476.27 16740232.06 29537589.98 16730094.86 7031544.649 6619846.619 3056320.786 2828038.239 2156258.964 6779417.216 C01845;C05979 Propan-2-ol;2-Propanol;Isopropanol;Isopropyl alcohol;Propane-1-ol;Propanol;1-Propanol;Propan-1-ol;Propyl alcohol;1-Hydroxypropane;Ethylcarbinol;n-Propanol;n-Propyl alcohol;Optal;Osmosol extra;UN 1274 M+2ACN+H;M+2ACN+H Multiple InChIKey=KFZMGEQAYNKOFK-UHFFFAOYSA-N;InChIKey=BDERNNFJNOPAEC-UHFFFAOYSA-N 143.1179 37.6 4;4 143.1261_12.6 133680.5521 123558.7214 69735.15592 92112.09013 243950.7656 587477.8939 65261.70279 110501.3201 109495.4022 0 0 121736.9698 55200.49405 126835.8826 109516.2863 0 0 105764.3018 0 87235.26433 111537.4038 0 130919.4024 106606.7241 815043.1158 58403.78737 92484.13663 125174.7259 87755.62667 0 132809.2207 0 0 110577.5084 111623.8408 89510.18174 119327.4659 98408.55179 98949.31481 110998.4779 117670.9501 102011.9305 0 123393.7756 261012.2111 236259.0329 0 84298.34006 88056.51252 204922.6677 0 200639.6209 51201.49521 0 121939.2445 223411.3502 163226.7862 193106.5506 154475.6527 222943.1854 119046.0836 0 218317.1888 539518.9174 145786.431 183790.5586 225524.7002 0 0 97608.24129 0 0 90997.93557 0 0 221572.0818 189568.1849 154331.6555 169135.1926 140916.2653 0 161551.3406 187170.6665 158856.0889 97207.55346 93036.85229 144514.1081 125123.878 131473.667 229864.4416 143920.0327 175362.5492 957506.2344 0 129348.4911 97753.97758 119949.7181 19104.98865 129550.595 125016.252 0 24893.14396 98005.25107 0 89209.52775 114491.3747 71196.33624 223535.8509 121991.1113 0 0 207182.1083 0 182098.5399 181198.5247 148581.246 0 84489.49987 191850.5112 154768.0087 22079.7543 858231.1106 135546.6939 98500.80128 0 145183.5639 0 159783.8438 177708.8789 0 234364.1502 169165.0309 151119.6228 192862.6988 0 146754.2707 0 162795.805 133365.9215 159254.0268 228338.4705 411630.5432 154203.3392 132928.0684 97216.23673 111919.7118 122241.2525 110224.3473 462537.6883 30844.06178 91277.9761 116235.4909 112188.8173 144271.1239 113963.5679 125679.0749 102857.5848 95365.23981 129216.0179 157950.2039 124159.526 150862.6384 0 0 0 0 139089.9465 22278.8829 91813.94451 0 0 0 135519.5895 172481.0027 119551.5432 0 157015.7351 0 143760.272 0 68673.1159 0 166732.4612 0 35135.17288 534093.732 0 98454.5707 117251.5884 105465.2169 117428.301 C19176;C19233 12-Dimethylhydrazine;11-Dimethylhydrazine 2M+Na;2M+Na Multiple NA;NA 143.1261 12.6 4;4 143.4826_152.5 338897.1402 423434.2967 638062.7285 1089840.8 0 0 271696.0141 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 936840.3248 1043243.775 879138.1973 1181660.979 728612.6079 859812.6918 557676.1874 784846.4046 0 0 0 0 0 0 999138.6517 0 0 0 1636137.401 998250.6379 489764.0868 0 0 0 625496.6365 533945.5222 665658.0722 630947.8528 0 0 642006.7638 0 1568670.704 0 0 0 804122.6568 0 0 495510.1901 0 693812.5998 0 0 0 0 0 0 625209.2009 1141419.255 833314.4114 558792.1324 950295.0803 1155713.855 521342.7259 433228.6491 538572.756 1195307.612 0 0 0 0 0 0 0 0 0 0 0 887610.2435 1174848.236 0 0 0 319538.8436 457519.728 0 0 797893.0882 0 0 0 1025553.233 1258208.694 0 412746.4605 0 1646236.451 816014.1154 0 603522.6033 0 433745.2238 603087.6624 528444.3089 714355.5996 339993.6952 1100879.634 1039901.191 765988.4402 547740.3659 1584562.738 588277.9762 432582.9232 0 0 1153699.151 1192699.369 0 472297.1139 0 0 0 0 0 561414.3071 0 0 0 0 0 387927.4246 696595.9789 0 0 0 0 682013.0756 0 1588355.052 0 0 776341.2426 0 993016.1667 0 0 540312.2045 0 481150.455 758690.0741 302664.3803 673453.305 575624.4194 692527.8751 - - - - - 143.4826 152.5 4 143.5337_188.9 386970.7311 0 0 0 1552877.912 1665747.338 0 0 735835.8812 843920.9604 768974.0632 639113.8703 751845.1743 0 0 0 0 0 636253.8587 0 777382.724 779429.9569 1186470.236 398781.9057 1791319.645 1606892.315 0 573084.3972 0 0 0 0 472794.4667 179464.6505 642303.5976 630590.2293 467036.9286 453636.9805 0 347754.6742 561976.2585 533744.4685 299172.8434 0 1229843.852 1735906.721 0 0 0 870602.3259 656762.4495 632424.8158 679568.8855 0 0 0 0 0 0 0 0 0 1002260.728 820696.9821 794832.4715 0 0 562023.4594 0 0 0 0 723525.0927 622612.4547 0 539551.547 0 0 0 0 0 0 0 0 698472.2133 0 0 0 0 931472.3343 0 431506.3929 1090085.731 997692.0622 312516.8483 487636.4024 0 0 0 0 393584.2908 432742.0531 634974.6575 0 0 198408.0877 474263.3935 0 580824.2521 513990.7205 349530.2708 0 0 0 0 0 0 1178183.05 1235343.462 623178.5456 784219.5575 491605.779 614265.6145 0 667672.4856 1069346.751 0 651286.5486 1119052.861 269217.811 790383.3078 237700.3627 609127.2343 0 1418371.771 515453.4486 458885.1477 544318.8214 1186942.508 1548537.92 1506517.218 1114150.454 0 0 0 924219.1214 0 0 257168.0228 96171.17968 877983.6579 0 0 0 1158466.347 771071.7205 434801.2624 435444.1113 0 382012.6817 1423711.178 1503286.483 1075693.994 858103.8404 405991.8928 984672.231 585445.4749 139395.668 0 1239001.963 633989.9389 321965.5312 0 769708.3475 1567678.805 1574949.355 1297523.435 509316.4744 1414565.025 1213337.472 1345486.494 831258.3772 565630.5799 607569.3704 745585.7658 986035.9904 961982.9685 0 0 217360.6619 194898.6284 - - - - - 143.5337 188.9 4 143.5513_113.2 0 0 224930.9051 222120.4173 5182663.496 4027486.443 0 991379.3927 2569473.255 6438163.065 4297158.02 5372872.593 3860048.236 5567248.71 684510.6436 4622748.984 1577096.545 794531.5512 2793179.546 2894052.79 5760173.407 5310547.347 1576930.017 1636379.896 4519343.997 6197790.808 1538719.302 8558456.427 5275730.182 4859712.476 3804755.233 3252219.123 3959342.839 4437755.107 3317967.927 6701329.88 10002814.69 3745030.201 2234229.547 2894911.638 2163917.69 8043177.085 7696113.225 6709638.983 6057435.905 5773019.359 845107.6516 925935.7506 0 1229801.324 817763.3328 934095.6728 1026273.649 767252.031 3204632.009 1406079.411 2177524.855 1538215.644 2028742.846 7236794.527 734472.8271 1345307.038 3616351.909 2073796.132 3641964.092 1065509.745 2749712.202 4185195.78 5015379.459 4613103.101 2343701.504 3345048.58 1487048.206 1120393.916 4685513.96 7198996.882 1870479.148 2868896.502 3795759.259 4809699.095 3136726.067 3634180.256 9895247.649 11433966.38 3158566.936 14660131.28 5625223.011 2948641.644 3676649.493 6480055.796 3625415.738 5879855.327 7119526.401 6949611.304 1378160.19 1255988.652 882994.8465 255941.8712 668881.7539 638007.4373 816504.6375 765342.5524 7785145.605 1722145.266 4418763.687 1825410.704 3026208.053 2100178.337 3500952.509 7675091.796 1378187.621 2923140.116 7424647.28 5112954.19 2196217.306 2728151.041 1893331.518 3679282.747 5042214.996 4412560.682 837090.3694 671169.5649 5032143.319 2855253.836 4931503.042 7114114.05 3253382.598 4610787.683 12960635.13 7208923.777 7151536.997 4641408.274 7444690.742 2801276.796 14689596.86 3612637.981 5017420.388 3679014.751 7491315.735 3164974.802 4384705.385 3920166.176 748767.054 738627.7363 321249.2264 161690.0365 773786.9207 684987.1221 527779.9136 589257.166 4829994.09 990881.0783 1258152.044 1195100.736 4479357.37 4521640.039 2720066.436 3291156.905 3873675.013 8078652.965 4625283.175 6787542.315 5898700.178 3808580.735 3709050.452 5942688.919 3170465.993 870652.2273 787851.1011 4729384.818 5875281.034 5458457.591 1330687.032 8411516.574 9500031.889 10344752 5022733.557 3867445.564 5389826.259 6233420.919 14117053.24 5958569.864 2805760.523 7863526.63 3941709.22 4149014.787 3848839.22 930231.9819 738661.3782 214760.5663 755558.3496 - - - - - 143.5513 113.2 4 143.959_289.5 1719206.31 734489.6207 709998.8563 689240.5566 2397253.042 2402468.299 2115542.942 2371509.228 2567437.478 1452167.508 1911133.661 2060844.776 2248994.301 2184058.006 1489188.232 2516368.512 2125756.522 2346624.884 2815066.823 1691857.76 1797826.886 2003196.233 2024952.756 1340880.661 2470523.076 2040446.701 1626596.195 1441953.394 1746205.308 2304326.463 2799554.467 2751503.119 1697884.725 1371193.729 1232640.784 1586123.448 2098093.109 2226123.215 2295362.731 1826891.174 1367309.436 2492998.448 1302838.765 2098529.649 1481743.048 1660792.489 399250.3517 415525.0508 319813.2658 409346.8027 587630.9241 432481.8392 1994488.992 1354201.361 1454972.746 1719993.897 1858455.505 1642296.09 1783923.667 1461238.015 1282785.491 3031078.143 3082015.917 2902549.159 1331653.13 2226501.162 1999404.263 2810401.721 1825092.358 2680472.391 1642785.326 2879554.747 1780587.56 1562216.691 1761378.213 1444636.997 2656820.689 1445316.162 1800195.519 2273872.97 2253725.082 2464319.921 2386996.42 1676734.93 2530314.619 2362618.33 1973105.689 1585279.852 1561390.997 1895288.786 1812916.334 1700471.355 1771031.671 2130724.215 560675.7541 646164.8686 1152876.648 321727.5913 261398.175 378373.3689 1514619.821 1635070.815 2747568.099 1601294.919 1685038.694 2425273.687 2888260.993 3025995.852 2347234.118 1786955.501 2069175.935 2627803.921 2354599.199 2177761.859 1270099.692 1722412.971 1562303.31 1703791.331 2510034.698 1881736.654 1765317.646 1740306.812 2235084.209 1844183.08 1881599.803 2428180.86 1841533.143 2564117.26 2017487.903 1797225.926 1616624.081 1843929.502 2194071.3 1759539.526 2667132.17 1345648.862 1945904.489 2258271.702 1603969.372 2341485.27 1842631.612 1880704.049 752761.61 385947.7525 387442.8699 458827.8132 345966.8801 354230.552 1788645.308 2039293.774 2862105.054 2048627.783 1689054.421 2680990.795 2745564.506 1756579.852 2518682.186 2904702.657 2471221.167 1971289.907 1731774.91 2118421.689 923421.5736 1009146.827 2002348.517 2021003.017 1789639.456 1841168.001 1720955.619 2664093.565 2086796.985 1968588.464 1901061.804 1371089.02 1786260.911 1625528.519 2195785.371 2038991.475 2203046.294 1854699.385 2161585.386 1537562.235 2609369.575 1593875.141 2698141.171 1744831.954 1718787.501 473989.0747 196342.9703 710702.2718 1633925.317 - - - - - 143.959 289.5 4 143.9591_102.7 996425.5528 724211.5533 408486.1264 520199.5278 1720794.643 2653157.353 1011072.377 2471764.275 2011177.97 1665982.674 1867658.094 2230639.689 1743871.6 2378337.14 1307241.997 2673357.947 2165596.68 2009526.213 2531362.874 2076765.609 1928545.454 1947588.301 1511292.46 1644336.861 2398700.69 2585331.64 1440934.973 1044995.385 2511994.385 1842437.805 1961054.642 2238733.894 2010175.871 1279519.439 2856504.291 927562.0098 2209716.08 2106829.644 2059814.391 2580496.556 2203439.836 1813038.317 2068981.887 2065482.122 2484523.571 2224111.432 248411.19 696030.8512 430549.3452 284555.6106 361897.3671 600929.3871 1128724.933 2214881.705 2130543.08 756335.3157 2403785.231 2200371.713 2481379.493 1280287.746 1372187.201 1492515.077 1563353.048 1666145.305 2863161.195 2183907.11 3184714.215 1836940.732 2570729.365 1241546.841 1317615.17 2479333.557 1320819.015 2090369.952 2222681.068 2129051.564 2715551.223 1889867.223 1588683.259 1582334.179 2289065.959 2143718.306 1641101.333 2355190.168 1991586.08 1617918.945 1832314.205 2224145.664 1884629.028 1774216.648 2063723.035 2729991.358 1665290.673 2815180.185 696098.4547 356189.6015 858100.5157 521360.087 496166.1699 509330.8018 1869859.456 1951826.455 1663880.985 2105363.766 1681955.273 2101391.131 1958450.268 1833618.544 1805983.991 1301335.695 1648105.056 1532798.746 1463139.121 1418829.703 1628789.432 2535166.489 1259247.748 1839929.419 1261274.845 2566497.386 1889219.991 1611605.098 1513246.712 2044157.803 2188484.435 3007050.333 1278294.985 1022310.961 3043772.33 1295645.309 2580494.486 1863276.242 2611323.818 2317300.651 2082493.358 1541819.363 1931866.27 2250502.746 1794163.811 2266577.602 3071915.633 2864602.412 1040062.609 670952.4284 320008.8724 844546.6297 747257.5958 460947.2874 1974961.009 1098352.631 2526107.26 2091460.16 918942.2413 3006618.608 2548806.759 1380526.036 1486019.798 2262133.155 1232653.246 1743274.399 1876383.588 1292162.494 1714719.73 1604560.975 1496286.944 1342567.307 1514215.332 1770901.894 1974150.773 2894335.013 1812930.111 1813884.749 1900899.978 3013602.781 1486831.282 1586224.348 1973269.377 2247249.705 2001026.294 2648815.721 2483044.921 2704932.133 2094233.355 2667907.236 1494642.336 1415875.114 1592404.528 766858.0573 530808.5757 748135.6632 1481508.779 - - - - - 143.9591 102.7 4 143.9591_13.8 586459.4451 615611.2953 572006.9224 582218.955 632507.9471 638735.0278 683517.9896 710827.5353 643377.9999 620114.9175 640923.2391 787080.4161 748768.6821 797675.566 549919.7711 543248.8211 738939.3871 818011.5408 796984.1323 778157.4652 676382.2867 768911.7692 701896.2309 737854.2044 762985.411 611025.2782 802391.4405 643180.1761 727769.3714 656813.3061 676787.4267 654579.9104 698611.4459 678640.3629 853269.3474 647930.6033 683090.4474 670795.3804 831053.4778 788273.8134 892697.3996 609210.3121 659680.4211 765821.7703 766389.4218 617907.7212 623741.8123 633349.7421 607500.9025 708848.4311 671009.0326 748345.0045 598204.9685 567694.6924 530839.6074 636581.1401 817907.7587 766037.4987 846007.3795 813026.5004 941994.3197 677875.7999 920055.5305 650870.7413 640066.0306 665165.5104 725639.9873 702898.7947 703821.0934 695806.7067 614583.0923 681735.5357 686992.6729 677763.8286 691410.5424 684037.3204 781927.0832 679009.6382 533944.8291 449285.9361 738591.1011 727488.7191 705021.4254 797878.338 744145.9097 847347.934 675926.1217 782849.7265 714023.571 773628.1172 752520.6716 776499.4051 655656.5656 546637.5477 533919.3341 613421.0027 414801.1968 541992.2139 610843.776 662840.3292 649585.3417 615642.6777 597773.1843 740925.8203 691315.0419 608366.1106 776848.2809 757878.559 737978.8674 908147.9523 789472.942 767352.2025 770622.4627 789869.7003 747132.5842 746590.7677 551220.3036 790946.8794 769085.5234 819750.4313 775045.5042 649560.7556 438106.9791 766213.2509 636340.8033 828795.6618 640034.2519 628344.1704 699774.8156 777676.8328 449438.1034 479355.0989 646327.0672 708237.97 730841.5192 621762.1609 655232.7716 682740.9427 716243.8226 721986.5237 756610.5303 787585.0359 650355.809 736444.3867 462750.5609 582306.8429 640936.8597 594918.9517 706078.7796 634748.8587 608627.2476 647295.7481 688632.9123 423379.1585 632908.2928 643108.5393 766128.5719 814407.5225 620937.4033 624311.8785 766266.5359 766360.6023 823322.822 719194.7707 800051.7363 553810.6825 657134.466 777844.228 734252.6059 714314.6061 770564.116 586385.5618 591249.4216 775277.4696 717302.4684 771423.5693 641175.1613 652447.4511 781459.8267 771181.8187 739254.1161 790192.9509 786553.8356 822761.2456 731179.4567 660875.8001 596507.7332 605843.823 562306.4458 630400.7963 478883.0355 - - - - - 143.9591 13.8 4 143.9809_231.5 3295153.664 1852706.849 2830184.554 2320872.579 2083271.974 5627739.105 1084975.954 2296448.99 1586874.131 1081485.07 0 0 2500176.068 3715789.524 0 735670.0434 6584523.66 2959013.709 1626257.776 7072457.804 4576777.106 5325474.502 6229827.826 2806679.566 1961562.683 2747285.963 4810338.585 3951398.418 4858837.288 7049658.553 4843360.156 6861000.616 6337740.357 4326694.729 3900860.589 5402059.428 4137628.635 2655349.901 1323117.674 5481730.232 5140327.84 1643746.679 6003965.291 9650008.908 3276608.062 0 1503915.528 3521177.339 2990624.305 2165866.766 1475314.603 2827956.454 4368574.603 4218599.533 3305805.791 603615.4255 4082267.564 4786797.341 6221404.674 6279246.449 5922241.377 3418847.99 5079909.858 3704507.377 4327454.842 3970013.6 4202462.96 2522771.918 4142177.935 3007285.107 5249987.525 7301727.874 0 6022882.605 5963562.889 5965974.339 4600117.737 5377725.718 2927606.653 3504443.072 4897545.388 5850957.729 5582322.027 6438436.709 5457859.11 2216433.877 3444602.21 6372347.487 4237682.602 4087952.03 6428961.729 4613921.927 4077091.558 6818554.128 2458052.897 929359.581 3249639.188 890360.5099 662261.9905 2464358.783 5656856.515 5679727.905 3421072.936 5827300.468 3801537.644 7479651.058 9463965.086 4491773.449 4433910.039 3728139.612 5785486.661 2648269.071 2311679.64 3158112.071 4874937.775 5050457.476 2313202.427 6314582.245 4808354.867 6101067.246 4009515.054 2887143.292 2626057.364 5221296.495 3446800.112 6169653.062 4371563.945 0 2984812.022 5470797.687 0 2733790.523 2131224.71 2929421.882 9721355.828 6024515.965 3056157.105 1991557.809 2907561.397 6778267.415 0 0 2316155.663 709735.4689 557176.5504 1580895.631 831888.8354 1427978.333 3573450.424 7466836.253 4011552.529 7387229.575 6738599.235 810570.0971 493637.5222 3693975.354 4066282.033 4035950.983 3640167.908 0 1400969.95 1098233.285 1249991.18 1227463.992 1069055.333 0 6656519.255 7097295.924 5320894.726 6498466.002 0 5727532.126 0 3555711.316 4236308.378 3839373.781 0 6823775.747 6400119.159 0 0 4410822.048 5199740.785 0 3523647.554 0 6339243.36 1409859.822 752311.584 3943604.174 5945932.711 - - - - - 143.9809 231.5 4 143.981_127.2 4902127.928 4575655 2227849.293 1219215.118 3826257.649 4108813.7 4517892.478 4233200.809 5529019.85 2113758.782 2042595.42 2555626.618 2488183.705 1441675.834 4225493.543 3641649.291 7143917.58 4805614.766 7399744.403 6994768.507 4544645.859 4767533.792 5302407.715 5326248.653 3997278.522 3320750.824 5377320.133 5483408.172 3499036.27 3436336.127 5402977.332 4595975.029 5999505.16 4093289.668 3076131.308 2384412.067 3649241.897 4192344.094 5087728.124 4401164.802 5140712.235 4071596.072 3328409.084 2477763.07 2230790.106 2876522.74 1407840.305 1889026.216 771504.3446 863422.2003 816271.7956 2016703.027 4421156.057 6280777.255 3939971.15 5415105.063 4041441.313 5620212.191 5513862.229 4500761.985 8335172.822 7504680.309 5025383.665 3784903.185 4094214.242 7982643.532 4134642.293 4480315.935 4270371.167 5411140.653 4683813.616 3723834.414 4994948.32 3138505.096 3128496.891 3500470.357 3435719.573 3340626.13 2924739.442 3613083.273 4210456.163 4209478.158 2429575.722 3637954.372 4870456.434 2746370.768 5092479.802 3407303.476 3214756.047 3087129.894 3752221.372 3334517.858 3329585.052 3075828.118 1032557.945 729227.446 3006960.411 2310063.791 720710.7877 755837.6245 5115260.086 4156013.392 4378237.906 4405185.767 3075556.763 6643268.285 3806169.51 5361974.293 3049496.905 2479455.602 2584388.133 3651644.044 2434477.201 4669375.139 4316377.006 3295645.296 3635762.413 2901744.328 3550617.037 4346225.047 4550490.121 5828176.911 4171223.304 4835707.167 3728366.318 2976590.658 3394922.649 3847316.47 5938871.518 4029853.312 3622940.563 3529189.612 2751133.833 2798867.231 2744704.511 5979724.135 4672287.252 3248479.206 6226460.218 4886290.031 3860786.174 5976407.796 2953572.186 1294456.247 1441746.923 1688486.009 899219.8334 1300648.972 6497500.539 6620036.524 4185910.998 4854594.568 4304892.491 5420723.663 3928645.007 3701466.39 3000160.737 3507979.385 3587414.332 6086720.974 4417697.44 4129689.863 2675153.47 3754255.661 3956117.848 2866424.486 4338942.155 4598027.907 5519142.896 3046603.981 3226061.009 4039428.32 3703809.636 3993791.995 4818247.933 2066977.249 3482720.799 5300909.221 3882083.183 2736964.615 4208424.903 3689360.293 5430976.45 2915702.068 5398803.812 4157867.818 3566460.47 1413139.829 436872.6564 1243650.997 4661326.79 - - - - - 143.981 127.2 4 143.981_15.8 439477.2974 390068.4294 454736.9137 403596.9818 490795.0823 536213.5372 485605.1134 614265.2441 558690.4129 560784.5081 501623.3155 571024.6834 469121.0359 527768.3006 550692.0065 489074.2735 528376.8686 436287.0765 522015.1791 630142.5115 557957.9044 633462.5329 550931.0972 539274.8365 489635.0819 552142.6662 451604.4145 439008.1989 433594.9614 454627.0374 483308.5528 543224.5222 443571.1407 463404.2468 531383.9624 385842.7346 479123.2925 601789.1599 585328.2297 533918.4416 513014.9941 348300.5038 618428.2362 555201.6216 298082.6535 320511.7697 379816.241 398699.1372 344327.9639 535657.0393 386321.1842 375972.1936 431576.0612 490054.5457 524516.358 572590.073 488367.9271 605036.1402 585973.9293 388045.0915 527476.03 641922.64 578624.0566 766905.6086 487593.8022 373812.2247 359927.2826 483990.0532 560810.2454 474878.3682 532617.8592 523584.7578 542138.7951 509689.9543 412394.8964 447694.9331 428044.116 573124.4411 439068.3089 521384.1103 396279.1062 570149.6687 464468.0516 597905.3769 393264.2716 497348.9478 494264.1584 461200.8251 420204.5599 503034.6984 493172.9257 509966.6916 642359.9344 460335.7898 288694.8428 455174.5458 514666.604 529736.5811 453551.8982 410176.3468 484534.435 479303.1294 424459.2723 520006.1541 580283.4128 549505.5489 564899.0823 603650.7207 472931.0304 523420.804 524115.8082 525375.8715 392851.3054 512686.891 390694.51 474488.9 403502.3921 429647.14 384469.2896 424011.2743 597396.419 653982.5722 408816.1558 541083.0402 540239.685 449729.7432 441310.1795 479968.6843 563561.3464 435426.2031 514632.3874 543373.462 285396.5866 418507.5625 594289.1465 589243.3717 547580.667 341081.2222 598167.6233 526103.2699 454088.2441 556621.9797 451579.1612 484969.5488 477282.9053 449673.6111 426210.2704 484756.0303 582947.2674 564492.1708 383807.9872 501281.3228 319947.8928 473939.2433 618279.5807 442067.1859 539942.3688 503403.2305 475906.5116 527933.9019 586869.8473 526477.5813 587116.5529 509995.3328 509786.0913 394964.7417 439482.1572 544784.814 637428.9604 519470.9817 587085.8642 480501.8526 255350.4714 405791.4926 546322.4398 523338.1624 441775.4436 468376.609 563164.9822 358698.6137 571596.018 486486.5568 504339.038 387694.2985 532947.7258 404603.3997 462134.8367 508611.9478 466369.0867 469592.9993 484720.1604 - - - - - 143.981 15.8 4 143.9881_74.2 3888863.702 4557361.796 1488986.647 2755387.089 52360.36538 660239.9816 0 0 0 0 0 0 0 0 0 0 0 0 0 132174.8961 0 33105.52737 0 524439.2759 363367.7069 526782.5593 0 1135888.382 573472.7755 0 0 0 136667.9228 283682.5044 197177.8738 743474.9284 208390.5438 0 0 0 0 0 218236.6753 0 745883.6296 734180.1755 2923720.636 3969817.467 6687684.081 7221426.258 1965309.539 2640080.532 228924.9661 245722.1125 0 0 0 0 0 485740.568 0 0 0 0 0 0 0 423790.3608 0 0 0 0 235111.4881 224811.1776 160747.1909 1847993.843 0 0 559284.7985 876084.832 326162.9082 0 1105258.65 0 589252.5741 0 820550.5611 449112.6244 441325.1414 0 0 154497.3117 395349.9701 298033.5127 2375512.192 3489049.365 6662483.089 7119757.885 2535762.38 2604255.957 309638.4856 300505.956 355988.1497 0 258398.8245 0 1448474.615 0 231395.1725 412743.7162 0 0 0 0 0 286175.9136 1009019.19 610722.442 332579.7637 427770.2672 445010.7349 314304.8166 392351.7546 757684.1838 1217010.87 734356.8793 0 0 387956.5517 671987.9119 308901.634 347932.6178 2671231.73 543588.2638 387771.6466 0 0 391808.7072 1381020.66 0 549636.9332 575140.3823 2912445.804 2732772.678 7760108.789 5197404.751 2421200.03 2594603.684 0 45097.73109 386113.3936 0 258944.6198 0 0 111772.3161 172986.2875 0 5469666.664 0 89559.36241 213328.2787 0 427866.7141 0 125801.6814 0 35387.99758 0 1119632.421 229394.6881 683338.8476 0 5138053.884 0 0 0 2750969.206 0 606640.3456 1302502.76 605058.0406 0 723718.9027 0 244560.5112 247377.5538 1941394.24 1607945.811 3205214.289 1086660.635 - - - - - 143.9881 74.2 4 143.9968_258.4 61831826.67 23586962.78 19840748.43 16871469.67 17608537.8 18814611.88 32275648.87 22747669.46 20360713.39 21933816.46 27213013.7 11475004.02 23940314.08 14992909.1 35858989.8 26307382.89 27756927.39 29190886.18 28796002.84 16667839.76 30933403.88 25381247.9 20249637.99 31000229.67 21272635.2 36633327.45 32580779.23 17734208.25 27922033.16 16653951.76 18806461.71 24669595.39 34789309.86 21869276.36 21617646.79 27579471.54 27583889.34 23148876.65 31357673.04 18094470.56 16090976.36 17751090.41 31608418.38 16607120.21 25232248.16 25564047.34 40079190.64 37394386.71 13170703.93 15975678.08 30442594.44 39625447.27 31203295.35 30592744.11 11998862.27 22168222.72 26938457.86 12928075.25 33618881.89 19637254.43 29226957.39 17833682.29 35344081.55 12130406.93 25249652.91 29644995.25 18817661.89 29207401.05 30965034.99 26437632.66 29331809.73 26159381.86 7498618.421 10101036 38808956.41 37330865.84 16432578.1 5123232.248 29652113.16 25689967.62 25625662.57 29969975.15 25404684.84 25314940.06 25913571.99 33717728.13 24976487 33516430.41 15279370.38 35700868.47 21124237.48 19825973.55 34777517.63 23477348.71 37634942.93 30347558.63 32699176.9 7646584.402 27990194.31 34312781.28 27265469.81 40013034.56 31620169.65 37928985.73 34563119.96 34698391.23 33063506.99 34392951.52 33444205.61 30388546.92 29926789.39 32277987.91 28210378.44 30334045.28 23086892.37 34824661.14 34560899.97 33260090.12 31891806.07 33451146.63 38532070.42 19270029.68 36086954.92 36237599.42 37471900.72 30814750.74 33068852.73 20392758.32 28630813.5 3789494.31 13447549.37 32973345.59 21731868.99 25693344.04 29155373.1 34428481.46 34883508.7 32779443.77 19653816.34 24316579.08 30978820.28 29813269.53 33610525.39 35445463.96 24586923.26 17600886.23 35642413.24 35230665.75 25551843.2 39680150.8 17655211.64 39824522.01 37230334.39 34759410.7 20257589.09 33075378.31 17256026.44 21081079.45 32620802.23 31712383.89 25653435.13 18380267.2 15235132.83 24595106.33 21712339.24 8620160.317 35444700.82 38760263.38 37345061.8 21685324.84 22763501.1 25406967.75 24483397.39 14333785.5 32019406.2 25127786.49 33101503.27 27789133.76 36352841.43 36565525.98 33608137.43 17429576.51 32767757.97 23675139.95 23882890.41 25927281.3 34547898.71 35413609.04 24721596.35 36364314.36 27149062.42 C08372 Dimethyl trisulfide;DMTS M+NH4 Unique InChIKey=YWHLKYXPLRWGSE-UHFFFAOYSA-N 143.9968 258.4 4 143.9969_17.6 4641474.345 2265575.721 2141363.54 2115836.642 2162869.197 1986634.426 1757454.197 1495262.675 1614782.029 1496407.649 1488914.22 1569950.201 1655589.604 1576818.346 1527534.055 1458338.184 1446096.589 1466793.067 1466756.927 1401860.682 1473503.103 1593634.752 1555997.076 1461168.525 1787092.683 1854182.315 1711957.746 1569070.814 1462391.046 1433477.415 1505676.605 1449408.974 1717468.224 1454686.805 1500091.966 1673917.645 1496792.569 1494784.584 1569119.376 1386023.8 1337477.351 1326860.326 1421300.946 1383820.061 1658743.127 1644169.423 1728825.349 2040443.084 1801439.387 2872805.413 2996312.41 2158812.209 2344171.647 1798485.615 1555724.771 1256679.362 1677926.373 1320897.101 1377394.019 1364320.943 1533529.336 1759249.583 1367697.606 3800772.65 1253086.145 1257621.188 1279651.406 1422361.278 1483121.146 1431405.695 1471290.457 1455840.882 1734219.338 1899715.036 1463862.265 1336765.784 1352543.459 1570177.449 1833027.922 1610655.869 1272312.823 1503155.236 1297294.063 1521390.617 1409368.009 1646648.251 1485701.598 2001143.743 1453815.35 1495183.791 1460914.044 1405568.038 2319011.656 1950490.062 1716370.395 1842057.871 2186850.881 3270769.493 2219485.113 2205648.135 2196759.877 2036233.266 1793133.422 1072508.142 1403171.167 1637779.357 1374484.104 1038698.598 1276816.344 1746948.644 1228996.064 1614827.35 2200366.621 1390747.829 990768.368 879285.2281 1625834.104 1873770.754 1363798.364 1813910.977 1965631.793 2054791.21 1193909.337 2005820.384 1445512.614 1953822.013 1387086.11 1626113.887 1560253.014 2460551.867 2457506.652 1144848.195 1941687.293 1225156.658 2326446.57 1143235.271 1291480.89 1135842.133 1678078.88 867568.7096 2506927.094 2300413.025 1470602.75 1828494.042 1598793.341 2745846.487 1693471.585 1638160.831 1625577.818 1950346.784 1945987.362 1779095.807 1770335.621 2369517.034 1174740.796 1063425.763 1478891.305 1344410.67 1068580.799 1097145.268 1199293.449 1765909.545 1854474.923 1652779.703 1521678.949 1710101.849 1251810.696 1855067.204 1756161.381 2090299.689 2188959.994 2100262.998 1295747.466 1600425.291 1753498.648 2063723.832 1467090.407 1072344.566 2330820.515 1046813.216 1377008.048 1308307.699 1366077.009 1222431.208 1475945.088 1985841.444 2546884.027 1665811.567 1809570.424 1908650.894 2577897.771 C08372 Dimethyl trisulfide;DMTS M+NH4 Multiple InChIKey=YWHLKYXPLRWGSE-UHFFFAOYSA-N 143.9969 17.6 4 143.9969_179.6 69079378.28 301109678.8 281181085.3 290514016.6 145129063.9 147960687.2 128324698.3 126587889.7 127090763.1 133391901.8 133032243.6 115762232.5 143097904.8 134102739.9 124959773.4 114999140.8 135081386.8 121703539.7 123159469.3 129720465.9 117988017.7 126382791.7 137665403.7 106863937.7 137915939.3 139679682.2 94928328.02 130415480.4 126556492.4 126535226 123798239.2 125221288.1 125354489.6 90409815.24 127178756.6 126755652.9 132157790.6 125169377.4 107462515 111718660.9 108582458.9 113457119.8 111462872.5 114277771.9 128026405.1 127055608.6 278539219.2 274000054 293524698.8 159090478.8 226436300.6 161389468 154760619.5 159438593.5 152143842.4 98235694.15 147169628.8 150727257 153107412.6 103776315.6 152937316.8 148653600 148450672.4 63991683.64 166787082.9 117269016 167922851.4 165616562 147283917.3 163352647.5 169027814.3 148182988.5 6270891.967 17339006.79 157026212.4 163459918.4 157077022.5 150894794.4 110585561.7 152445910.1 103364029.7 154648705.6 158987269.5 107761342.6 151316739.6 168188281.6 151029488.3 104873774 106160696.2 157437823 104865499.1 151491592.1 152226012.1 148890565.2 213875583.9 146830149.8 216922928.1 215679675 231147285.4 227025480.8 132421227.8 140919987.3 144853888.9 143832521.9 156718541.3 150685738.4 144323576.7 163328443.3 144206039.7 130230572.5 135504289.2 141362318 129164773.4 137571488.3 130721859.2 150746850.8 137454837.8 129649256 131431780 129096758.2 129829317.3 130479694.1 135663983.5 152118937.9 256701292.6 107222633.2 136935083.7 142841224.1 131302513.3 214328136.7 137594980.7 151482926.6 193689538.4 168630982.6 173668346.8 141090140.4 144452762.8 145892571.4 144809649.5 145841459.2 125961492.2 115920561.2 217236844.5 206357967.9 210124805.5 164776301.9 245212035.6 247544549.7 151624762.5 89186664.53 154880961.7 144594566.6 154975401.8 62387024.05 64895047.07 154264472.7 138421146.2 145447572.2 152082761.8 148593393.6 137622336.6 144092638.7 130590202.8 132705119.6 123804345.6 135554671.3 140790270 109963478 87991305.09 91182994.97 148755822.2 133775054.8 104828558.5 95448792.18 137631404.9 201793008.9 135372946.5 149524589.5 131979921.4 161815209.8 147661007 103973948.6 106412297.5 125375358.7 125852126.8 141461390.3 21813281.99 241177150.8 237941317.7 239941399.4 151735564.4 C08372 Dimethyl trisulfide;DMTS M+NH4 Multiple InChIKey=YWHLKYXPLRWGSE-UHFFFAOYSA-N 143.9969 179.6 4 144.0044_112.5 0 735450.9736 927886.7494 1010327.475 14655703.63 17251940.39 4676697.15 11597792.02 13868956.91 22078250.43 20214810.65 15728485.88 17337359.3 14172293.18 8538128.949 22217061.45 15440528 5209187.868 13506511.54 7570796.413 14645866.66 25912180.78 5486084.741 8125653.722 19867860.16 17801788.07 9584266.685 11826672.69 18540991.61 13580374.59 13878075.77 10428274.36 19393897.58 13123442.81 18650754.01 15414847.67 16157774.37 14918643.22 9155480.104 9873817.564 10559541.72 20641023.92 27038253.09 17640088.58 19381252.63 25126286.47 3175111.023 2773850.902 4127190.399 3197735.133 2409449.939 2417088.629 5866266.989 6202523.124 12677588.21 7650573.718 8908947.838 9662558.327 10347071.87 11841209.03 5773014.252 9382223.971 15178789.91 15312105.01 11813447.56 8385780.031 10237870.32 13057607.19 14210515.61 13541830.05 10403732.37 16685044.26 6202059.949 6167251.645 13512402.53 22213739.31 14680869.76 9166612.197 14579084.9 17563521.22 11117920 12084301.33 20309778.42 27663928.54 16710500.18 31549151.29 21353656.71 17756532.25 12836242.33 28000081.53 13239871.4 19902829.03 22560794.33 20798776.94 2852674.268 2796948.466 3587901.21 1782532.876 1904045.217 1943091.087 3918456.372 3730574.384 20646986.2 8638041.207 18829651.46 11103452.21 12426620.04 16205871.85 18296628.61 13571195.87 16565917.07 8761155.436 24521703.54 16442667.26 10022515.29 13130833.47 11786321.47 13123697.54 17965763.19 13947142.02 3978335.446 3343375.903 14633927.3 12763829.7 22564728.01 24218001.83 12808592.38 17670993.71 27984452.27 25418685.25 25087437.87 15935902.36 24507271.62 12103449 22558868.76 11860519.28 13589690.75 13201546.49 17814615.92 16115940.65 12530981.97 13196352.89 1959850.885 2041996.321 1910900.425 2882214.145 2807171.595 3081181.117 4180265.165 4576670.194 18659972.07 6452477.382 7697525.986 7227516.399 16500660.15 20495915.96 13662724.45 16989953.77 11259305.19 17755426.64 22980250.48 26368659.02 20613815.06 17166013.35 14096305.01 17583080.75 14339819.32 4096636.363 4264878.207 22758343.4 22938467.94 12903252.86 5847249.376 17505967.51 21910780.2 25081017.08 18107899.66 12205592.05 27646551.09 16717830.78 17535535.81 16924113.67 12395507.14 10625875.63 18240295.37 13186163.4 13250934.41 3861717.86 3742492.827 3294015.182 3313960.295 C14688 Bis(2-chloroethyl)ether;22-Dichlorethyl ether;15-Dichloro-3-oxapentane M_[+2] Unique NA 144.0044 112.5 2 144.007_112.6 0 262715.0432 0 394044.7477 4636315.971 5464116.644 966273.4883 3580064.297 3988452.553 7326677.825 6437054.136 4761421.985 5545252.222 4568781.889 2512624.725 7699974.935 4918401.648 1431151.575 4183475.545 2146388.371 4624597.444 8886387.985 1748099.849 2421716.508 6520544.183 5229330.333 2802979.092 3483579.566 5945323.272 4182538.229 4400044.282 3105929.416 6041620.39 3763885.367 6017824.784 4598096.777 4868902.832 4532387.674 2927168.258 2761089.473 3096938.694 6294944.168 9447324.785 5206881.384 6094476.181 8401711.433 686635.5198 795174.9684 947714.4172 1013215.236 793629.8787 854166.566 1756511.537 1944736.312 3717446.902 2310583.738 2762418.486 2993422.428 3190689.058 3390195.518 1846903.395 2705227.705 4618654.66 5279346.612 3651719.364 2828383.746 3298281.445 4054686.582 4263925.823 4281029.978 3191290.036 5267097.729 1990892.027 1962258.087 4481079.591 6937579.266 4778945.318 2908496.209 4519784.858 5504070.926 3417804.434 3530134.961 6184498.784 8902080.467 5659725.75 10589853.96 6726445.658 5977077.798 4157746.427 9234929.448 4370910.313 6548760.735 7685017.176 7352957.473 1007515.828 1056132.292 1211931.429 536178.159 580811.8263 600269.7677 1227911.486 1140316.517 6424055.842 2729067.103 6090314.262 3583440.746 3709746.491 5452029.616 6105277.613 4357776.866 5382377.777 2517374.44 7314846.56 5365944.303 3144081.145 4294909.024 3747253.267 4108490.916 6124719.799 4262841.878 1231777.865 1012710.521 4703807.099 4226782.882 7675662.823 7849048.622 3934315.341 5614848.399 9117510.463 8697934.224 8296774.637 5050269.891 8331967.944 3756053.097 7414297.337 3742703.388 4763596.047 4390768.139 6120216.041 5271254.24 3989577.614 4240851.611 590620.2903 563286.9315 608549.6697 917603.7469 873487.826 938837.3807 1322659.224 1446029.658 5950228.804 1995991.938 2434787.041 2273928.906 5348357.549 6595754.656 4082881.914 5169175.087 3243467.089 5809723.595 7909469.79 8915196.971 6823180.227 5384894.831 4275013.36 5709255.445 4580653.037 1314129.887 1383921.03 7633548.09 7604786.087 3775881.042 1755986.219 5758593.953 6745467.161 8274390.167 5448548.516 3645504.942 9370292.94 5696030.39 5560069.254 5741874.675 3779598.567 3355872.978 6268654.71 4463486.162 4564970.555 1242519.005 1177011.417 1027232.533 997593.9882 C14688 Bis(2-chloroethyl)ether;22-Dichlorethyl ether;15-Dichloro-3-oxapentane M_[+2] Unique NA 144.007 112.6 2 144.0326_111.4 0 0 0 0 1172668.654 1769309.46 636937.6847 550985.2647 1208070.168 1948717.577 1645699.83 1254094.736 1593352.5 1707815.761 46721.38132 1881085.774 2098040.449 1533109.874 0 783791.8941 652264.4063 1565187.982 0 0 1170340.675 1974576.821 0 1192333.176 1302848.645 1413771.078 0 608003.3532 1109910.086 0 1601892.445 1774009.103 1103731.459 1095020.939 0 671086.5447 1057775.867 2259731.499 1837275.227 1346584.465 1216793.621 1820590.231 0 0 0 0 0 0 0 0 709563.7132 813110.9601 804483.7624 2316495.546 0 956251.234 0 0 0 0 0 0 0 955632.4692 2093097.476 921316.5772 0 1174876.01 0 0 776362.9555 1841463.916 815597.7755 802924.7343 1024327.833 1526258.095 1213812.364 830413.8204 1926181.664 2016170.07 1563433.165 2155226.832 1533827.707 1173593.854 768625.1571 2325889.781 1016946.322 1557151.227 1499093.867 1153183.974 707216.5338 0 0 0 0 2000303.548 792752.0135 443603.0774 1662446.659 1044020.642 1572540.852 1069621.381 1204034.948 1493583.463 1628899.573 1314602.518 1262795.26 797671.946 1832732.064 1109837.676 1130755.462 1379313.648 1258167.288 1518088.897 1413816.601 1247011.367 280320.905 440987.5261 1428622.602 1242160.988 2664646.948 1291567.649 1415888.309 1111796.773 2879337.769 2190156.734 1224052.179 1651708.227 1468359.308 1130040.052 1679003.427 931377.3903 641264.8281 1139683.511 1289092.53 1618620.857 891982.1604 1104204.487 0 426333.053 0 0 0 0 415554.0298 364838.7207 1227767.182 782390.9652 993950.2888 739605.6973 1348872.382 1494005.388 1578140.18 1688600.805 1072872.468 1254499.874 1162928.417 1683107.411 1784005.415 1328106.841 820134.2436 1233174.38 1480088.899 333664.5179 0 1899309.424 2505301.783 1509674.746 670346.648 1439342.266 2022613.911 2238401.99 1907000.818 1352735.769 2406661.281 1683620.085 1325121.175 1764732.224 1118382.722 1083548.562 1255858.427 1068581.317 893255.2321 0 345507.4762 0 0 C03975;C05123;C07359;C19177 Isoxanthopterin;2-Amino-47-dihydroxypteridine;2-Hydroxyethanesulfonate;2-Hydroxyethanesulfonic acid;2-Hydroxyethane-1-sulfonic acid;Isethionic acid;Isethionate;Oxazepam;Dimethyl sulfate M+H-2H2O;M+NH4;M+2H;M+NH4 Multiple InChIKey=GLKCOBIIZKYKFN-UHFFFAOYSA-N;InChIKey=SUMDYPCJJOFFON-UHFFFAOYSA-N;NA;NA 144.0326 111.4 4;4;4;4 144.0417_113.2 0 0 0 0 2303220.749 2243980.609 501870.2947 977578.8713 0 1466184.866 948253.131 1211790.334 1641477.658 1371483.644 1158158.402 2789405.176 937130.7828 819942.1808 1140934.968 1053643.507 1492163.625 3090786.821 911381.5323 1044392.274 2976503.31 3119138.927 1050117.872 1428526.982 2348274.955 1489076.456 961203.9079 665692.5233 1036054.597 1211792.705 810899.6406 1839456.51 1417473.671 1487419.566 876379.9953 0 1022407.389 2122219.486 3117503.908 2181844.337 4284441.656 3362870.656 234337.1098 0 464266.0333 693614.6798 774786.1987 747074.4103 750606.6018 775821.8648 1509161.655 0 1046858.476 0 0 1066841.666 0 1246863.476 1926658.32 0 1838360.064 0 0 1596255.296 1848727.711 1590352.474 1380199.846 1413052.256 832002.5942 817747.933 1246472.726 1980819.975 1215034.559 656235.6847 1171533.019 1646613.966 1185927.234 1632918.707 1817194.232 1809151.192 1123323.475 0 1944807.418 906978.5257 1369384.44 3861720.273 1029370.031 1759047.874 4266045.747 4495359.682 1330755.4 1190124.532 566373.8344 243065.7235 501211.8633 452820.1207 713691.5442 700372.6822 830116.6677 610631.3243 1029813.777 814968.3038 1010561.833 1247139.594 1319663.67 1655679.848 1888756.619 827858.7964 4105316.557 1719925.678 0 1532309.1 753031.912 988064.1538 1543002.497 613683.3179 696294.8857 617239.1889 1607383.872 1295947.182 1445693.034 2371092.062 1332741.644 2267811.948 3154229.731 2152337.12 3476010.271 1977120.418 2515365.983 1414674.377 3396017.539 1450023.874 1539007.943 1976750.981 2465679.187 2910875.411 3523762.222 3347430.581 585662.5096 554758.4033 444786.077 196710.7686 284601.0861 131061.4015 384975.8662 402240.7378 1866895.096 505813.161 510325.574 271556.6232 1729277.003 2469675.867 1687188.758 2255862.937 1127801.398 1727377.624 2725619.357 2981215.323 2521008.617 1967681.623 1388069.434 2347170.276 1146691.351 459290.2308 383871.7716 3055783.279 3227991.136 2236424.689 680337.8469 2216259.281 3160099.668 3141201.912 2667204.977 1428521.494 2933478.309 2074795.313 2489038.789 2034917.058 1632493.907 1334538.099 2211253.491 2500647.238 1883154.308 81457.72003 181216.0799 282106.5944 213282.6925 - - - - - 144.0417 113.2 4 144.0491_112.7 0 0 0 0 3578081.8 3633694.413 432507.0632 566384.2683 1902858.814 6524852.676 4861889.163 5788275.255 4881547.444 3426759.262 1033675.021 4390162.296 1677263.165 715145.7615 2093847.067 1905207.759 6197512.846 6031577.309 1146298.974 1263074.715 4813541.827 5233082.434 1102047.759 6808861.211 4501547.477 3085152.063 2448517.39 2559175.726 4719113.306 2894704.98 3644241.59 8366385.719 8826793.466 3570007.939 1597993.744 2154482.765 1584941.189 6698097.53 8215532.125 5609943.897 6137725.191 5842890.086 551997.8144 776688.3428 556964.5286 534761.7401 424388.6128 655615.1083 1337735.039 1383384.326 2929288.349 1383854.75 2016480.371 2011386.125 2351215.005 5877233.055 1404031.595 1745563.194 3415671.904 2209000.569 3230307.838 1443318.667 2458816.983 3561155.124 4331339.916 3573102.568 2180535.067 2899042.129 1092478.353 1059196.143 3942733.245 7213269.836 2478247.075 2474336.145 3220722.189 3900170.134 2782902.375 3231511.713 8822749.453 8989798.417 3052568.514 12076559.98 4611651.67 2648607.753 3446961.765 9052584.327 2759714.936 4600906.891 5832884.992 5698992.469 1072654.629 1049426.678 0 314547.2858 744394.0988 635190.8547 706290.3997 733984.4081 6696501.785 1546972.034 4556602.01 1720189.238 2684311.06 2191857.28 3135280.658 6482318.399 1825327.295 2983928.533 6275698.588 5462718.843 1951691.495 2327453.928 1873171.136 3668793.065 4702921.754 3988604.926 744537.4654 731640.5304 5089122.065 2597510.595 4199511.793 6307880.609 2960365.181 4057537.301 10731537.21 6376648.4 6662164.416 4112871.972 6969630.378 2551522.943 12218833.58 3306955.382 4422114.711 3302910.2 6342912.079 2945237.424 3917552.058 3577928.323 737295.4803 666024.9864 456979.4603 257530.5025 714681.1444 788598.8486 643691.7494 645033.8362 4455051.846 1024842.011 1244176.728 1205872.227 4161629.717 4163630.047 2271898.199 3444993.926 3585176.405 6575073.837 4295736.251 6688446.516 4972400.027 3401402.632 3273627.791 5279768.245 2894394.72 950731.6378 752016.4934 4533540.035 5764045.667 5031129.849 1565552.004 7501781.44 8419471.327 9980869.57 4454850.467 3604747.117 4747172.137 5834164.619 10863597.37 5200711.813 2976972.513 6449256.833 3585885.322 3559622.651 3371150.386 960304.3982 804908.9636 447604.2974 815421.8445 C04294 5-(2-Hydroxyethyl)-4-methylthiazole;4-Methyl-5-(2-hydroxyethyl)-thiazole;4-Methyl-5-(2-hydroxyethyl)-thiazole M+H Unique InChIKey=BKAWJIRCKVUVED-UHFFFAOYSA-N 144.0491 112.7 3 144.052_116.8 0 0 341902.5845 490810.9855 1466313.353 2142955.493 754129.5525 1213682.645 1089759.896 2604635.547 2183335.674 2032703.888 2111678.626 1815387.625 1315705.116 1976908.088 1780955.381 814144.8567 1157139.73 1019089.858 1718836.406 1745679.235 911197.6033 820448.882 2234635.585 911049.0602 1085347.337 526987.9648 2005635.914 2261781.194 611752.7791 1368247.977 1356773.409 1443874.801 1640046.441 2210031.254 1201229.607 1649547.249 856623.791 1394354.819 1371887.025 1607294.235 1732286.805 1742934.034 2113146.201 1594477.862 430094.889 0 453644.15 521248.4381 0 0 865911.8347 725910.564 1987027.227 1299836.238 1208940.753 1294805.793 1772754.517 566892.7373 861965.9396 1163903.845 2495360.015 1006477.534 1545744.85 1245556.081 1360046.382 1124754.497 1756770.084 1352454.259 1350569.789 1820302.352 580169.419 743738.6524 1101778.888 2433940.996 1610528.419 585908.2192 1396062.375 2168889.088 1114544.846 1832887.327 1205171.275 1293335.917 1281501.722 2219948.084 2118122.778 1638282.601 1577076.788 2677960.304 1507198.329 1906707.116 1547837.692 1547374.227 448403.1065 0 430545.7495 465714.0979 0 487648.2184 709065.6412 562832.6156 452135.5351 1261933.039 1554799.404 1344232.472 1540287.412 1637298.473 1408443.472 1477293.325 1842872.764 874549.1556 2368986.822 1711697.519 1475378.205 1026175.832 1526420.158 1459807.967 965581.8927 1585113.56 623502.59 497751.8954 1007307.95 1524263.045 2314334.752 2650757.579 1673830.517 1656141.704 1622342.768 2801641.261 1342050.708 1928912.859 2294546.461 1081387.578 2318226.096 1388143.07 1278635.475 1241086.155 1287493.769 1338043.054 930963.5798 924278.3696 0 466950.9746 554900.2865 401375.6596 426618.1088 446765.4392 534538.1428 499911.3429 2064569.04 800719.3067 878497.4036 744670.8619 1625313.108 1425254.795 1293159.807 2237735.288 1081856.924 1293286.827 2097041.434 2291434.19 1743626.085 2013660.96 1690143.052 1865494.967 1553907.077 519074.2675 326007.9831 2225647.646 2779632.679 1655657.093 879120.9867 2090616.059 2421956.234 1396284.668 2163147.502 1687675.045 1097554.766 1449584.41 2031658.986 1921186.045 1432319.219 1246520.064 762629.0699 1027880.947 808446.4728 0 499443.0797 0 0 C13738 5-Tetrazolyl-glycine;Tet-glycine M+H Unique NA 144.052 116.8 3 144.0632_10.8 388409.4059 341687.536 213527.564 259391.646 298527.9042 322271.9166 374482.4418 362134.8766 411518.774 365856.2001 306510.5928 385940.8262 357872.2388 330119.7009 316180.8584 329003.5584 298759.5324 352092.5635 322453.0618 305504.7495 287046.6116 358059.3231 319414.7445 324541.5337 309468.7311 327453.8554 341117.7985 279763.8983 329143.9777 308907.0539 185696.5441 318337.6309 272522.3351 332928.0868 344835.7281 343389.1124 311685.3197 329965.7063 382955.1131 354940.4026 359694.2958 329574.9928 278882.7778 314789.8165 342734.5294 304785.6839 284651.8474 221382.9844 218156.7344 213643.1516 205421.6332 233237.0329 268442.9725 251757.1447 271115.8994 241720.6271 260068.659 299059.8645 307651.5033 294219.8668 399098.9286 340398.38 338660.7674 371861.0849 419797.4844 332400.3679 431691.5267 413572.4404 327189.7553 312500.649 331077.6263 281895.3773 358668.5308 410712.3518 337234.679 335147.7143 368684.7746 373550.4854 343151.1658 330421.2004 337069.2745 342758.7937 336792.6114 388939.5321 342108.7961 349233.7988 336916.7266 356195.8695 341846.9674 355474.4191 390894.2226 398043.2078 288270.7442 343812.2893 298564.1455 275282.906 290905.3486 320859.7982 241011.3866 243461.8343 313533.3817 311068.8625 359531.4413 362431.3723 347927.2949 304702.925 377171.4485 424817.4795 370466.5894 326066.2458 315344.1802 325915.882 354182.6708 352672.6 343808.3718 357543.3423 310700.1898 335692.3442 373387.6276 371186.6471 418923.9417 401113.0665 355169.6846 403689.3534 265316.0487 299397.173 405125.8505 308375.1792 328970.1972 259338.484 269158.3668 291465.2808 329613.0628 309010.004 237793.8422 337711.4005 342341.3195 356516.5263 237296.9179 350743.6011 305574.9547 328325.3214 220059.3551 230504.0115 200371.3445 223414.3154 211542.0703 224657.1101 291724.2228 328055.0306 301869.4493 361057.5874 336943.7977 385358.1292 315897.5769 307200.4672 326014.0724 328641.5652 314853.7976 296298.7722 335778.7873 390892.7173 323581.3904 312773.2466 278406.3136 299547.1367 353978.8787 319581.1123 345221.5037 350282.0289 299458.8412 345858.1425 287698.7174 368018.5688 370083.0024 330565.8472 368702.8592 385982.5048 390314.5918 319460.5819 377116.1619 274841.9071 356535.2445 350358.0612 276455.7532 346173.1333 311386.4462 320592.3064 263751.3578 259054.5261 300827.4219 - - - - - 144.0632 10.8 4 144.0656_261.7 1748308.457 1181369.239 1431011.266 1628533.372 2294619.6 1392653.066 1147287.309 1538896.766 1427442.872 2047000.635 1864363.47 1999457.031 1934280.712 1200500.686 2178958.135 2039309.152 1691247.383 0 2070032.993 1441592.278 2640859.892 2784423.615 1507968.786 1472000.138 2139952.038 1864382.111 3165402.753 2704866.69 2101664.189 2626803.837 1480621.676 1636196.744 2571705.696 3052881.408 2581901.879 2391572.931 1740823.82 1705202.721 1953990.305 1104387.667 2530749.896 2318671.756 2070112.364 1371633.548 2135657.579 3234399.259 2581804.77 2285303.715 1730289.708 2048481.191 3128052.47 3087575.927 1125708.86 1847820.687 3101706.077 2427541.463 2095587.816 2736033.053 1984478.59 3076815.785 1922604.56 1891863.835 2183285.819 1787692.447 1175894.886 943204.4488 1736595.095 2150892.396 2067275.151 1251530.677 1156116.718 1311645.749 1732218.524 765631.795 1263872.472 2195781.032 1322950.359 812794.1531 968297.1555 1452519.454 1248431.984 1478558.397 1551745.917 2062399.433 848439.9932 1333897.604 1596381.611 1627322.913 1648540.952 2112709.174 1441062.038 1080822.674 2225789.879 2036270.767 2627219.903 1953814.115 1790585.05 561108.7634 2233700.549 1720995.838 2182120.435 1236222.464 1749870.122 456885.1562 2261197.783 1026588.339 1041615.064 1067921.902 3163020.871 2402471.616 1812753.97 1469369.055 1925363.407 2837298.67 1382334.559 1246125.14 2287601.82 1385603.31 1489225.91 2313405.624 1239228.661 1834262.045 1833912.361 750946.0575 1947531.35 1620238.864 2282656.097 2102242.261 2896214.4 2361366.529 2309526.573 2228320.335 2184018.332 693048.3993 1357781.562 1054309.789 1248959.012 1042176.959 2127535.674 2168385.178 1528606.587 1724635.183 2831085.295 2882593.768 1895097.745 2237864.188 2180520.679 453263.4341 1687638.968 1012278.108 1821593.689 631411.4097 542307.2452 1390385.746 1713184.878 2173867.183 2639608.559 1391365.664 2210416.783 1919195.234 1923658.087 2281799.386 1429918.261 1013685.986 1599844.287 2427589.574 1676454.219 592789.3145 1770678.173 1123144.213 3490987.472 2341207.161 1899571.629 2175409.302 1955959.179 1789366.85 2605076.224 1820868.718 1500863.395 1587064.382 2041972.156 2231176.127 1232600.611 1595983.504 2669667.8 1935380.529 2852189.379 2138651.576 2636209.022 1011251.004 1825666.257 C17357 2-Hydroxymethylclavam M+H Unique NA 144.0656 261.7 3 144.0704_62 5157973.163 1078845.979 1551303.595 1674878.558 167977.0909 4578204.512 2419441.924 0 5939712.231 689437.1219 0 0 0 0 0 0 0 0 0 0 0 0 0 0 610116.6666 597333.2171 0 0 0 0 0 0 2353179.224 0 0 435418.0131 0 0 0 0 0 0 0 0 1489564.224 885277.7897 2219609.561 2195956.137 1059429.043 1236592.103 1671390.354 1506710.081 821417.9404 1955368.029 1943833.042 0 2437036.669 0 0 0 0 0 0 0 0 1771620.726 759310.9335 0 1579596.282 1652702.075 1851909.546 1260073.666 2754931.004 770427.0572 0 11898722.34 1684764.657 0 0 785351.4529 0 0 0 0 1234313.279 1597513.9 1509131.057 0 1529372.529 0 0 0 2102461.303 2724680.57 1729625.553 1691867.356 1420628.417 1141610.189 3407597.77 3374417.899 0 0 1109773.794 0 0 5946884.468 0 0 0 3883388.14 1876563.985 0 0 0 0 0 0 0 0 3924632.797 0 0 0 0 2413819.084 0 0 0 0 0 6023264.7 0 0 0 0 0 3781123.117 0 0 0 2138371.696 0 3862718.371 4052749.206 1348708.727 1508238.081 4182404.904 4210462.713 0 0 0 0 0 0 0 0 0 0 0 2738643.661 0 5122726.489 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1909457.857 0 0 0 0 0 1437355.145 0 44236.09997 23167.80828 4037870.882 4331497.579 2366218.903 8672518.738 - - - - - 144.0704 62 4 144.0808_45.5 31695144.5 49866426.3 39976983.55 40906355.93 2279258.689 2270163.163 3204301.999 3387751.259 1508333.118 2669467.056 7297686.326 3212182.005 16521067.4 4658460.142 7388242.087 8175003.188 4757980.753 3158232.33 2196645.308 3669720.052 3623640.073 3648848.978 4365676.928 2204196.948 2205306.794 2163038.331 3843018.582 5079024.045 4927499.467 4236740.257 2052538.601 4700016.715 3840384.439 1766623.232 4447266.808 2500927.511 9199328.181 6019683.804 3091606.548 3365042.728 2965053.751 4732438.585 2984910.088 2344125.883 2127205.22 2215259.319 37903547.1 37923340.29 49740997.26 51959336.63 46087521.61 44848179.15 2694842.83 2721556.651 2570812.537 5854135.501 4283957.186 4655310.544 6284215.1 10890240.1 2274089.312 4634843.109 1804917.94 2760253.953 2762712.004 2813419.554 3849743.737 5286695.995 4341383.431 4270844.883 4141349.046 1514668.626 2112213.353 2223043.995 3992315.247 1595556.417 1582014.421 3962670.362 4946951.426 7071379.46 5171410.994 4654675.868 7266155.751 10500098.28 3786509.955 21989727.77 6051773.472 2805684.743 3723608.305 5604479.067 3389656.48 5848887.269 2789783.315 2574206.048 38309062.4 37002715.78 43670905.37 45804556.21 43213991.18 42590222.75 724073.665 679284.4623 3697835.883 0 13489957.45 2131153.529 2924417.343 1170099.24 4094579.395 993226.2056 15852695.92 2242177.893 2487706.658 4785534.889 2069415.135 5132927.291 4098474.713 2394481.332 3085396.44 2725859.072 668868.7221 639573.5029 3165089.337 8796426.468 9387643.162 11021407.05 2626554.532 0 10313827.19 12221168.74 2182107.06 5519241.601 17023159.78 5632458.982 10318994.46 3950737.09 4274387.163 5219174.484 2680835.803 2259452.345 1189303.98 1011240.203 38341533.98 38354883.59 48018932.59 42512813.24 37757854.62 37563110.39 2144328.501 2145455.222 2534291.217 3193864.388 1270588.778 4223711.37 3551804.649 2574236.071 3549163.114 3668149.319 6868189.237 4277159.575 4975885.58 4715512.032 2377132.352 4150187.271 8891276.168 1825277.435 4248513.97 2035576.682 2005034.062 3865622.351 5449712.826 3741954.729 2527477.498 3412270.506 4239414.037 10132615.76 2448893.095 3018373.47 2780444.877 5928543.304 3766386.543 5999094.846 3772030.828 2589502.042 4347212.561 2450115.551 2323865.674 36691149.12 36516395.36 42565032.36 46513530.52 C14790;C14790 1-Naphthylamine;2-Naphthylamine;2-Naphthalenamine;2-Aminonaphthalene;beta-Naphthylamine M+H;M+H Multiple NA;NA 144.0808 45.5 1;1 144.0911_61.8 3346771.903 0 819252.206 905100.4738 6524612.147 3103029.558 3795052.165 0 0 3295090.484 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6818206.894 7512874.027 0 0 0 0 0 0 6239508.757 0 0 5885861.757 0 0 0 0 0 0 0 0 4439928.721 0 999708.4103 1694815.032 2501677.671 1000962.074 4350376.411 1538617.12 3793451.494 388961.9196 697232.2071 0 2658208.695 0 0 0 0 0 0 0 0 3510934.424 4707080.611 0 2470474.642 0 0 5823810.926 4454811.865 4061877.899 0 8164624.68 5726962.789 0 0 4382074.819 0 0 0 0 0 0 2147290.987 0 4427911.549 0 0 0 2873809.838 4324188.324 3989248.828 1574070.121 1137526.117 689175.9461 2221789.161 1764069.985 6370917.008 0 1123274.613 0 0 0 0 0 11034974.83 2593625.814 2776581.655 0 0 0 0 0 0 0 0 0 5492204.198 9021912.725 0 0 2701847.654 0 0 0 0 0 0 5737910.805 0 0 0 0 0 0 0 0 3761738.598 0 3075218.717 2287287.369 2086970.308 5882629.477 2391930.567 2038862.935 1546034.922 1760833.343 2733272.342 0 0 0 0 0 0 0 0 5085631.804 1430673.548 7837032.509 0 0 0 0 0 3788308.78 2677798.195 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5931838.096 0 2840987.099 2270997.476 3022501.881 3203549.549 2162916.215 3181634.736 C20410 4-Dimethylallyl-L-abrine;4-(3-Methylbut-2-enyl)-L-abrine M+2H Unique NA 144.0911 61.8 4 144.102_56.6 802001752.6 453843082.8 550335573.2 485251710.7 171614140.5 180092212.2 44520653.37 8767531.002 208863326.1 337977388 11776785.71 92686394.44 4180728.319 11587758.3 42095403.25 117771038.8 7295924.982 91477000.69 0 0 60421310.39 0 4293683.78 4226187.528 194146929.1 200620930.3 64006897.54 1765851.706 75004459.47 16244200.1 0 0 165854007.3 54628568.63 10262825.01 307892196.6 34665760.63 34190673.84 43360366.64 11618276.17 60106025.29 30152232.4 24975075.76 0 195023049.1 184275365.4 691670082 697187749.6 507568632.1 349790995.3 589197350.8 579566854.6 117905319.6 109394093.9 108347897.2 0 66483915.48 10982402.46 0 0 0 0 53915058.62 0 0 94544284.78 101101621.9 0 590540799.4 76830262.06 100423390.7 175786888.3 113658239.7 118848661.9 35823440.46 390010041 140738137.8 11235713.2 0 127010754.8 33507537.44 14659492.53 11392051.04 50254247.96 0 141584407.1 548652459.7 0 440123000.6 0 0 0 159113757.3 154348990.4 711158504.1 727890057.8 436391226.4 333490450 634304277.4 617219267.5 115042193 109612464.5 344578592.9 109275128.5 31062223.68 80090545.38 28371344.52 29639819.19 182972016.8 798034147.8 435076881.9 7812091.115 16353458.9 8324781.323 22603118.97 36234975.38 39381779.51 11881135.3 19249916.67 63140790.84 108515688.6 114525427.2 14081224.85 10564543.75 487605900.1 41569602.51 16379678.58 62760696.99 55112839.12 46674804.34 71592716.79 82840335.92 24396596.32 12600678.61 16265691.02 18887638.87 67965502.36 6940672.272 35681550.16 38985006.63 154542496.3 147622056.4 683228519.3 691443397.7 406487707.8 339751715.1 643142965.2 643297858.6 113794007.5 112952044.3 104023163.9 22612276.27 84488317.86 43406363.44 31009549.88 25446109.41 23363199.84 19472975.9 26295658.85 411501118.2 135199300.4 105423940.7 62766787.4 35407465.53 46668733.82 30365204.17 26160736.47 111572883.9 111991732.6 31260485.37 24404668.43 27502629.73 34955804.67 60885889.62 65897944.93 47854441.3 44725667.06 85762467.19 19183196.6 32672538.91 50699434.8 24462394.45 33894768.12 309009003.1 36682547.97 146424958.5 144935963.5 696644410.6 706426503.3 404741349.1 834944563.5 C04114;C10172 (E)-4-(Trimethylammonio)but-2-enoate;Crotono-betaine;Crotonobetaine;Stachydrine;Proline betaine M+H;M+H Multiple NA;InChIKey=CMUNUTVVOOHQPW-LURJTMIESA-N 144.102 56.6 2;2 144.113_72.7 1871133.534 792963.1581 1153609.667 2379573.191 689099.9839 652511.6073 0 0 6472093.239 6887911.251 904199.2731 7172181.082 14542717.11 0 0 0 0 0 0 0 1314686.358 3905724.568 0 0 685766.5788 706160.9654 0 689276.1563 756466.8307 0 0 0 2787703.745 0 0 7232221.643 0 0 3485356.158 0 0 0 0 0 618852.9525 745403.0962 2717201.642 2777380.907 3164160.016 0 1732829.019 1685029.327 3893319.557 1533140.865 4577179.209 0 6370796.576 0 0 0 0 0 0 0 0 6237328.384 2789618.381 0 9217241.381 0 6209919.245 0 4547863.857 0 0 1714584.735 1140650.7 0 0 3099712.097 0 0 0 3569411.839 0 3791710.652 6013617.376 0 7263733.564 0 0 0 3209930.913 591896.4247 1855638.873 2975258.436 2407136.413 1594492.041 3119362.111 1989587.432 3381140.097 2250832.705 9953311.861 2476194.735 0 0 0 0 6464443.656 2916787.559 1810335.933 0 0 0 0 0 0 0 0 3391379.101 2836460.321 1396934.808 0 0 1690211.3 3610078.393 0 0 0 0 4470912.878 0 0 0 0 0 2295337.873 0 0 0 2427341.069 3544775.318 2636018.804 2176362.594 1815523.012 2808336.696 1853327.591 2040872.686 2703666.086 4261034.632 5443509.941 0 0 0 0 0 0 0 0 5258376.723 2914669.828 8782060.365 0 0 0 0 0 2377594.233 988311.1085 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1198258.698 0 5761513.097 4374786.749 2444297.33 2057663.19 1022669.518 3078375.755 C00189;C14422 Ethanolamine;Aminoethanol;2-Hydroxyethylamine;N-Nitrosodiethylamine;NDEA;Diethylnitrosamine M+2ACN+H;M+ACN+H Multiple InChIKey=HZAXFHJVJLSVMW-UHFFFAOYSA-N;InChIKey=HPNMFZURTQLUMO-UHFFFAOYSA-N 144.113 72.7 4;4 144.1212_36.7 0 0 0 0 0 0 2680836.748 1437882.413 7499273.552 1158224.966 1527303.932 3035354.708 4377095.632 2628660.467 1387418.618 1296233.996 1403582.073 1506997.436 1200911.992 3035775.049 1375648.144 0 3825935.404 1406606.983 0 0 2331519.752 706267.58 1711974.83 9099673.768 1472521.981 2034671.422 2675047.243 1540580.337 0 8673862.056 0 2913390.608 0 4605227.116 1500978.426 1004666.171 5158145.259 5553304.192 0 0 0 0 0 0 0 0 0 0 3213294.433 697916.8708 437330.3994 0 0 2419553.784 0 0 0 0 5112102.878 0 1615868.24 0 2004641.353 897983.9754 0 0 0 0 5269151.056 983288.4957 1010057.443 1348698.675 4780314.415 3121341.773 7468189.904 0 4955032.246 4927373.254 3101344.114 2507866.634 4194731.138 1418630.53 0 0 0 5564561.789 0 0 0 0 0 0 0 0 0 0 5520915.961 2659130.294 962304.7625 2107604.588 2724543.208 0 0 2868923.648 1164733.091 5810939.256 3207708.394 0 13173137.7 2532854.405 4374155.842 1178159.557 8784695.339 4109400.129 0 0 0 0 775037.754 1553995.616 0 3556036.126 5245854.307 1306965.421 802264.3151 1381054.151 1923608.122 2503820.94 2563907.321 3374940.176 3627445.378 1367270.009 4880376.425 4677872.444 0 0 0 0 0 0 0 0 0 0 2562807.346 4388553.891 3841408.072 5351576.628 1627542.792 2496191.911 11506641.32 5053138.223 1037152.88 1066138.348 2497187.051 3258999.153 0 0 0 2568321.289 1538767.933 0 0 5525205.413 1363862.869 0 2734670.023 3035407.695 4314714.448 3087715.973 3903461.486 854291.897 5769641.421 3796790.866 2298737.779 2849100.469 911336.1021 2117947.5 624936.6703 0 0 0 0 0 0 C00473;C00899;C09092;C11873;C11885;C11886;C11887;C16682;C17276;C18220;C18222;C19962;C20148 Retinol;all-trans-Retinol;Vitamin A;Vitamin A1;11-cis-Retinol;Ferruginol;Kaur-16-en-18-al;(-)-Kaur-16-en-18-al;4alpha-Kaur-16-en-18-al;Kaurenal;ent-Kaurenal;ent-Kaur-16-en-19-al;Neoabietal;Neoabietinal;Levopimarinal;Abietal;Abietaldehyde;Abietinal;9-cis-Retinol;Retinol-(cellular-retinol-binding-protein);Palustradienal;Isopimaradienal;13-cis-Retinol;Neovitamin A;9beta-Pimara-715-dien-19-al M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H Multiple InChIKey=FPIPGXGPPPQFEQ-OVSJKPMPSA-N;InChIKey=FPIPGXGPPPQFEQ-IOUUIBBYSA-N;NA;InChIKey=JCAVDWHQNFTFBW-UHFFFAOYNA-N;NA;NA;InChIKey=HOFSYSONRIGEAC-UHFFFAOYNA-N;InChIKey=FPIPGXGPPPQFEQ-MKOSUFFBSA-N;NA;NA;NA;InChIKey=FPIPGXGPPPQFEQ-HWCYFHEPSA-N;NA 144.1212 36.7 4;4;4;4;4;4;4;4;4;4;4;4;4 144.1336_62 2126489.286 1100765.719 1453594.707 1452560.913 1310581.586 6133946.331 3622868.029 0 3203927.055 1042297.709 0 333947.0718 0 0 0 0 0 1400923.346 0 0 0 0 0 0 537739.1208 514221.0895 0 0 355018.3791 0 0 0 520981.6747 0 0 1558860.011 0 0 0 0 0 0 0 0 529348.2117 1762086.81 1935076.307 1819871.358 1062551.573 1145980.26 2051387.458 1569845.359 922900.1447 1335211.531 1536442.174 0 328407.4933 0 0 0 0 0 0 0 0 3237505.418 374629.5623 0 1564433.997 1406754.695 716994.4463 2861090.706 2657713.071 4079769.544 0 1019949.81 1416366.009 0 0 360323.247 0 0 0 0 0 326302.2937 1683113.155 0 1316618.071 0 0 0 473226.6885 1956345.349 2082928.599 1909949.272 1448321.655 1198909.247 2899658.448 2675370.261 4442625.451 166988.4425 1270551.644 0 0 2493482.81 0 0 1560272.967 3292236.082 1788707.964 0 0 0 0 0 0 0 0 0 107319.0668 101675.0809 0 0 2062247.378 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312850.9333 284768.6709 2974914.88 3032274.223 1489528.145 1484231.698 3516120.47 3593542.551 180603.8756 147363.2338 4757625.332 0 3137835.702 0 0 0 0 0 0 2079183.734 194508.5734 0 0 0 0 0 0 116057.6169 108825.7434 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1781331.44 0 237834.6858 231119.6975 3670335.936 3512578.697 1784126.12 4127777.719 C11849;C13947 3-Hydroxy-palmitic acid methyl ester;2-Methoxyhexadecanoic acid;2-Methoxyhexadecanoate M+2H;M+2H Multiple NA;NA 144.1336 62 4;4 144.1383_108.3 5858265.447 3380407.93 3089577.671 6163387.106 2316207.149 1255223.103 5293158.399 5361305.8 3287793.984 3765377.261 2709879.302 4535695.968 2991787.971 4813166.603 7017924.407 5611293.972 6781001.914 6947027.719 4782836.526 5056846.165 4123290.478 3204192.413 4978443.631 4572523.508 1845456.639 2879718.575 3023206.42 4004573.267 5280372.096 6113395.038 6442876.849 5204386.795 3730328.733 4008368.266 3692403.456 2383515.639 3870859.969 2513057.012 2727577.592 2413958.35 2645556.555 2432776.228 4016905.127 4584906.093 858536.3329 2212497.208 2872729.212 3127001.683 3369110.076 3228431.452 2495344.246 3379180.613 3084986.958 5254905.69 5020731.633 6141608.274 5923396.196 5406654.905 4150857.449 4569866.598 4279899.021 4441735.364 4003204.599 6780007.735 5195498.734 5500395.297 4689162.97 4267864.799 4292551.22 3788750.726 4484857.08 4044107.875 3149423.047 3530420.076 3884970.551 3305240.553 3124493.513 5490909.207 5957198.55 5797596.646 7247612.708 7242903.542 4902966.87 3551486.161 3798415.622 1551386.643 3844380.812 3689240.884 3552321.213 2407387.42 3411083.866 3088996.274 1413666.113 2754552.296 2720329.436 4355826.33 4844899.857 5673989.825 3991969.523 4240572.794 4736108.624 3324841.616 2962989.555 4492598.865 2601972.748 4161065.352 3899355.921 2707913.572 3513126.83 4755967.873 5396807.342 4089562.26 3997549.085 3758373.295 7488273.397 6196527.277 5345378.689 4030900.136 3788507.221 3702351.756 4840870.861 4562418.898 2360982.719 3881887.653 1713671.751 1844866.56 3250535.99 2615291.467 2271199.183 3953398.843 4111717.749 4391520.167 2007441.496 4012373.934 2667917.736 3578055.991 3535143.447 3451892.545 3171853.68 3221897.261 2222853.236 3797069.486 5465504.256 10193128.5 6189434.703 8283817.851 6854943.553 6097362.535 4513889.18 5002481.413 4126362.543 5777069.09 5560429.111 5805998.041 3039651.395 3816652.458 5446753.388 5293746.726 6484287.661 4898578.159 3657289.535 3539464.771 3182083.881 3414039.403 3225435.753 2981905.988 4283228.052 6598194.346 5552193.936 2684075.952 3252715.374 4162296.559 4608741.317 3134590.315 2430770.503 2446046.099 2405991.97 2107525.068 2037765.076 2199618.525 1957608.146 1561871.13 2403563.891 2977160.488 2258776.792 3027634.054 1691330.747 2078652.136 2506790.79 2324742.221 2308089.122 C10152;C10168;C19983 (-)-Hygroline;Pseudoconhydrine;Conhydrine;()-alpha-Conhydrine M+H;M+H;M+H Multiple NA;NA;NA 144.1383 108.3 3;3;3 144.1384_12.7 1884144.083 3063451.696 1997116.658 2052838.607 3510824.652 1362709.849 2201178.752 2169402.891 1753210.629 2430832.866 2231090.506 2171135.743 2122576.212 3245316.013 2863152.233 4725935.454 3052781.864 2765972.793 2261273.812 2040981.067 2270788.895 2332113.956 837919.5817 1703864.737 1191544.531 3155860.469 1986321.697 2531009.577 1790037.459 2958278.56 2139756.854 2806425.75 803241.8275 1868672.958 2197146.903 2333078.239 2735249.302 2085244.198 65491.8632 1823029.321 925178.7997 2574900.82 3205603.041 1692179.578 206326.2879 1913060.344 1977244.713 1945752.654 1837900.757 2627693.016 2059529.868 2095195.938 766909.7612 1002054.562 2496040.533 3179324.735 3192392.264 2089502.969 1346653.339 1777619.112 1827500.714 1488154.46 2026568.362 3334632.199 1712391.657 472435.7003 1173215.578 2039694.933 1758941.651 1811300.804 2255247.912 1767250.147 839346.6482 724326.9435 2517793.858 2427655.754 1926281.674 2925338.608 2200791.033 3288791.34 3853644.034 3661049.53 2432737.466 2317316.15 1770130.573 2829660.349 3116570.727 1631046.383 1685889.402 1846382.454 2257811.974 2072927.022 2050851.334 626191.9717 2375177.254 2234087.848 1774517.989 2618758.845 2292003.32 1990058.811 604441.5936 687876.2603 2544163.08 2216072.219 2595652.186 2414733.049 1700826.774 2704439.257 1844103.63 716200.8092 3081820.729 3062963.984 1718374.139 2271644.863 3126674.42 2527063.6 1560417.245 705219.3148 1172393.021 2843164.727 555556.6074 1895259.652 1907873.629 1921873.853 2467897.231 3001707.597 1756315.897 636839.0317 3161843.686 3332090.123 1908989.348 599208.7295 2724535.172 1077790.186 2733962.38 1686769.982 2132677.15 1665716.073 1158588.455 1741214.595 2890323.393 3363108.636 1999519.959 2901447.306 2336794.786 3720290.864 1356592.303 2596807.483 2087014.299 1595588.591 2348135.057 2346615.793 1760509.877 2292185.493 2800511.15 1817248.09 2407331.444 4098786.756 3491976.658 2271995.081 3211145.515 3129757.624 3079176.544 2701301.494 2717559.007 2807307.121 1617416.137 2450534.851 346148.0592 1378813.499 2432326.185 2661161.808 908793.345 1732556.24 1552261.466 1354727.078 1531029.568 1182203.626 1130552.269 1158005.633 1272974.33 1242778.463 1667036.711 2155917.416 2561921.559 2675393.486 1140054.751 1476473.3 1052202.005 1207277.996 1145495.666 C10152;C10168;C19983 (-)-Hygroline;Pseudoconhydrine;Conhydrine;()-alpha-Conhydrine M+H;M+H;M+H Multiple NA;NA;NA 144.1384 12.7 3;3;3 144.4986_150 749562.3965 717419.9453 1222922.549 1366006.552 866836.0154 776661.1217 706712.0192 607904.4349 1308357.292 1307575.639 589985.6012 812074.329 1161375.943 0 911052.8112 0 1421030.864 640246.8312 898305.2491 962433.9956 934298.6356 0 1293802.471 1157169.781 1091917.585 1419243.261 1030779.388 1024399.055 703419.86 0 1311177.162 1507942.1 764000.701 1415710.426 1075505.711 1244501.764 1192142.585 1285248.295 1036505.614 842858.5516 0 663367.6216 1380739.806 0 1159754.98 1167575.441 1106129.082 1540667.242 2302156.085 1432013.673 966179.2195 1858917.016 1168289.848 899181.0138 1215880.308 897582.6769 1001656.827 1093522.807 1497584.76 1167998.158 1827453.785 805714.0489 0 1450035.782 985676.9881 1328879.461 1175661.968 1477851.786 1261202.117 1294345.323 1612195.048 927031.4387 0 768930.2357 1388723.102 1408411.506 1005093.119 1022030.106 1320785.84 998514.8725 956196.8951 1144029.724 1143181.132 1129703.383 1377583.726 1602082.986 1433818.09 1043413.93 1265469.791 1117561.847 1102222.755 1131126.088 1238195.686 923572.6412 577349.5671 808698.023 498618.6772 1512743.22 509006.0863 512825.7813 701241.6127 589538.383 1756293.292 1218358.035 1436673.537 1387074.624 1558752.896 1759753.314 1137021.695 1148236.534 814419.3802 1131387.488 1248532.68 1289679.887 692660.2992 1807863.507 1008390.63 1055146.045 1181208.586 926621.3448 776535.2229 979051.1495 1276119.103 1062302.458 1541688.361 1162379.963 1083014.927 1065140.047 1277578.671 1329378.163 1013491.83 1360045.634 1794858.974 1414351.407 1681467.295 1241054.019 448659.9479 1060036.09 1278545.807 964696.5655 831953.4978 1221166.078 1052936.011 644708.4722 466541.5254 534468.425 1061553.067 1118042.107 484632.8064 326764.7669 1342036.413 1182349.65 1080614.458 1119034.689 1151364.225 1391183.425 1350888.525 1237403.666 1304538.365 1178766.286 1493106.969 953021.3253 1304096.389 889491.9027 1980589.515 998596.1625 1408684.845 834408.5155 814941.9796 870549.3977 1309568.409 539706.403 1031823.638 861324.3092 1387729.903 2224562.265 1177824.988 1302291.186 1647760.424 1288133.027 1464922.592 1361580.807 1065498.218 1261912.367 913460.7219 868966.5819 1135287.572 683414.885 1066714.119 817940.2382 1050982.003 - - - - - 144.4986 150 4 144.5753_101.9 0 0 0 0 0 0 0 0 949839.3207 0 0 0 0 0 0 0 0 0 0 0 0 2013418.085 0 1834174.073 452202.3452 426847.7229 0 0 663000.3267 0 473709.9561 0 0 467461.3675 573407.0968 0 0 0 0 1012767.958 1378613.006 471931.6795 0 553189.7181 476578.5933 490820.1812 0 0 0 0 0 0 134666.9949 193262.3955 314248.7826 0 0 0 0 0 0 459555.841 987824.2998 1210193.937 110729.3002 0 0 2744725.457 0 582230.6549 930987.7867 0 432782.1923 455576.3912 0 1063631.206 1829066.041 186188.1101 0 1845920.862 2822773.784 138428.4023 0 202790.8852 448588.5165 0 0 159084.2428 3495192.484 614794.6975 233814.9593 0 1836439.872 1771595.732 0 0 0 0 0 0 219063.12 338185.4518 6549682.926 2122271.662 2098081.319 385600.0259 2699118.364 715737.0245 165222.0056 558553.6232 0 590280.4574 0 0 0 1531508.195 0 0 279792.3001 1220094.239 234161.5273 95693.83859 928169.25 1832742.941 0 239035.1436 1299415.218 1723200.41 775999.4113 0 637932.78 702085.9516 0 75037.19991 306547.4869 415956.7139 326416.2113 1639339.303 1375853.439 2775240.961 2615232.52 1045925.329 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159852.4206 0 0 0 0 456251.289 0 0 0 0 0 0 0 788159.7892 71006.21034 0 2324726.259 1791026.217 0 172403.1406 1749013.456 0 1712880.589 0 1420762.226 1594040.802 3619653.936 298134.6971 0 0 0 0 0 - - - - - 144.5753 101.9 4 144.6052_71 0 1618697.75 5650505.355 3348683.94 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3713990.907 3608445.857 1159026.311 1618927.202 3018030.013 2804344.627 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2734901.232 3633203.432 1062841.524 198345.1588 3643814.284 3083567.784 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4012812.915 2970002.401 949167.3748 1184479.859 3456396.532 3449400.492 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4323652.568 3538625.88 696262.2436 0 - - - - - 144.6052 71 4 144.9276_17.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3646681.773 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185397.6014 177998.2719 181400.9622 175568.0876 0 0 0 0 0 3861979.506 0 0 0 0 0 0 0 0 0 0 0 152418.0038 0 0 0 0 0 0 0 0 214226.2796 0 0 0 135169.8304 0 0 0 0 0 0 0 208231.3207 156831.1397 175197.4548 204351.0219 198470.3625 201029.614 398403.8673 377883.388 247640.9289 226615.552 260242.6969 199811.1212 153957.8028 0 0 0 0 0 0 0 0 0 0 339680.9389 0 0 0 0 0 0 219211.414 182038.1115 269373.0744 0 0 0 0 0 216650.4223 0 3782971.891 0 0 0 0 265107.3937 0 0 0 228663.7296 344833.2689 253943.3522 265017.6732 397191.7614 520847.5244 550892.4034 501135.787 520142.2382 0 383303.7701 350690.1156 351798.5705 322924.85 0 0 0 0 0 0 0 275492.4132 0 0 0 0 0 0 362269.5565 0 0 0 0 0 0 0 0 0 0 0 0 365597.5121 0 0 0 0 0 306451.9359 350296.7929 617498.1555 0 C18606 Potassium bicarbonate M+2Na-H Unique NA 144.9276 17.6 4 144.9381_277 0 282013.934 376767.5289 0 0 427204.8373 0 528946.8155 2800254.744 0 596469.332 0 0 1702821.162 1143787.213 947674.6401 4929560.169 4669208.599 4266108.887 0 0 0 3530688.3 1627858.747 4510948.716 0 0 0 3317472.09 2110626.563 4542352.523 5592829.538 4135721.538 425984.1999 0 0 0 2513571.113 1691122.928 0 23400.80237 13551780.17 754821.5096 2319873.806 0 0 0 3635099.837 0 0 83321.37048 0 2947498.194 0 1959449.925 852754.6815 1962710.378 254769.941 696694.1931 358922.4118 0 597932.9344 3270622.661 10600144.45 498398.6618 1621166.862 429692.5059 125869.2019 248536.7439 2740842.648 0 782536.3563 0 0 0 320713.1321 1038531.15 0 0 4674170.468 2181660.159 7329031.252 0 0 8754888.438 2218563.825 732142.4786 380423.1261 0 929491.5829 405627.1412 0 927785.7571 858462.8024 0 0 1674996.038 0 0 380458.9143 0 0 1454863.003 206556.7747 358767.6189 1195307.11 12655540.18 3043598 3881634.348 0 0 4105999.779 1896266.665 2867984.16 0 321910.6154 411649.4065 501507.1721 3316683.366 878524.6883 0 0 0 1389689.497 654373.9507 3504728.904 1592435.348 3624269.503 1249195.454 0 241482.7325 215884.4863 0 471019.2738 4454479.047 0 0 2835664.836 153906.7846 325738.8 0 288083.4828 0 0 0 0 0 230372.6213 0 0 5841009.599 0 0 2777765.416 9411641.491 513340.9535 2230202.469 2070376.017 5860000.033 935797.047 288593.3222 638798.6224 0 0 0 554291.0797 393427.389 0 0 656803.7809 614791.0685 0 0 0 353776.599 584668.5743 983479.0827 0 0 0 0 474657.4414 0 313153.208 1669881.897 0 0 0 0 4927905.333 302732.4107 C06988;C07075;C15214;C18738 beta-123456-Hexachlorocyclohexane;beta-Hexachlorocyclohexane;beta-BHC;beta-Lindane;Lindane;gamma-Hexachlorocyclohexane;123456-Hexachlorocyclohexane;Benzene hexachloride;gamma-BHC;alpha-Hexachlorocyclohexane;alpha-HCH;1alpha2alpha3beta4alpha5beta6beta-Hexachlorocyclohexane;alpha-Lindane;BHC;123456-Hexachlorocyclohexane M+2H;M+2H;M+2H;M+2H Multiple InChIKey=KDBWUCIHUALFON-UHFFFAOYSA-N;InChIKey=JLYXXMFPNIAWKQ-GNIYUCBRSA-N;NA;NA 144.9381 277 4;4;4;4 144.9381_99.1 0 2657357.391 1827168.089 3608777.093 3215740.83 2462344.048 2605925.438 1995668.844 0 3322102.749 2273241.022 1481833.845 1662797.098 1703784.2 1890786.142 7244193.553 8060081.995 1388347.239 6107641.071 2279518.069 1115138.356 2047703.816 0 3141744.698 1322981.961 2547651.115 0 4883458.745 1485510.569 1293433.708 3928391.855 2499249.426 1388649.725 2567702.085 4482544.856 485899.722 3066934.888 1068938.195 1048830.452 1118243.665 6609646.242 2892098.473 609833.8791 1637367.575 519756.3337 1526553.295 700742.227 8800180.995 0 0 1737375.271 0 995524.6882 0 3742442.142 1410027.091 3981536.072 2164218.951 6388032.048 1059895.097 0 1976171.887 2109526.167 8318978.921 2160955.398 802971.3823 2120164.792 2618479.718 2605410.783 1771582.068 0 3513563.581 0 0 1856813.378 2717259.192 658295.8892 0 2269664.377 837141.4697 710490.5778 1172731.404 395950.5468 2809589.886 2211443.799 893679.5671 2679243.644 489493.5782 789499.9093 1293929.228 967203.1188 626692.9563 742859.8771 1546531.342 0 0 473872.3905 0 0 761763.3436 0 0 3290591.833 1708127.636 1475667.697 1369064.731 4778506.953 960277.8648 1216405.723 2167301.636 633253.8496 0 2286844.73 6771193.997 418698.0178 5555261.864 1708060.793 3231153.849 1465709.087 1905756.571 0 0 4717235.191 2117215.784 965359.5532 1037155.643 1491094.705 2425361.417 1741193.663 1272865.124 1602398.518 1037742.556 2477893.391 676386.0866 2045128.52 0 0 611720.9896 4559226.472 7357294.13 337637.5059 1398942.516 0 0 0 1516308.202 0 1598344.843 0 0 4328710.078 2254728.906 554586.7892 6611295.128 1260112.136 987726.7655 2731023.681 1697356.919 3027391.312 1886971.565 3060557.768 1041740.683 2213167.53 0 1720350.582 1096673.135 1196308.911 0 0 2469678.448 1699065.586 0 0 1473344.718 1567116.116 1060224.608 1567314.865 0 1439695.259 0 0 152455.915 0 1021189.772 3852099.021 0 0 0 389546.6451 1416838.861 1139753.868 C06988;C07075;C15214;C18738 beta-123456-Hexachlorocyclohexane;beta-Hexachlorocyclohexane;beta-BHC;beta-Lindane;Lindane;gamma-Hexachlorocyclohexane;123456-Hexachlorocyclohexane;Benzene hexachloride;gamma-BHC;alpha-Hexachlorocyclohexane;alpha-HCH;1alpha2alpha3beta4alpha5beta6beta-Hexachlorocyclohexane;alpha-Lindane;BHC;123456-Hexachlorocyclohexane M+2H;M+2H;M+2H;M+2H Multiple InChIKey=KDBWUCIHUALFON-UHFFFAOYSA-N;InChIKey=JLYXXMFPNIAWKQ-GNIYUCBRSA-N;NA;NA 144.9381 99.1 4;4;4;4 144.9505_10.5 324652.3736 256758.6824 183762.9653 170985.9493 233340.6635 216420.909 0 0 0 244701.7369 0 0 0 0 0 234350.7672 98067.6666 0 0 0 0 215390.064 0 0 0 0 123631.8964 158105.0537 0 0 0 0 157862.8985 167253.5438 0 120060.7549 0 0 0 0 0 220529.2515 0 231761.2099 218153.8486 0 0 0 0 127977.4652 0 126253.2509 0 0 188452.8446 151562.8884 0 0 0 0 201790.2322 0 0 0 0 0 200879.8034 189096.6955 0 0 150627.8944 0 0 163276.2433 168729.6168 0 130895.5684 123144.2872 151693.4985 0 0 0 194630.0322 101740.4156 0 0 177782.9547 0 0 0 0 176655.3817 159935.0728 0 0 0 156860.7834 114395.7113 0 109223.6088 184595.4213 189856.7137 247536.1679 204369.18 158677.5726 0 0 0 0 139437.7397 0 260298.5105 0 199759.2164 247904.1519 0 207807.5405 0 0 0 213819.0592 267792.2799 219293.9219 0 0 131294.4617 224408.9914 272174.7183 0 180749.3356 180734.774 152325.9796 205411.2453 262338.0462 0 184127.9329 169043.3166 195846.39 0 0 228470.4676 162976.8885 123821.6246 143075.109 0 83381.39677 0 0 210534.3238 204545.3707 199692.3997 190637.939 124587.3363 0 0 0 0 0 171635.0291 0 0 193923.0903 0 237494.2463 267094.518 0 215798.581 154636.9143 143860.7549 0 85385.93506 188173.3049 175628.1783 138260.9951 253905.1031 170739.4991 128571.7511 245721.5106 453350.8827 203927.0286 169531.8438 130318.1117 236010.9445 244954.4273 0 199977.0375 179815.7957 109828.0465 111822.5659 0 0 C18450 Propineb M+2H Unique NA 144.9505 10.5 4 144.9822_213.3 132441140.2 73135789.72 13468105.88 18909051.18 95689838.66 89730101.64 85164896.5 65659372.17 17020632.49 54686392.19 201571626.8 91488088.68 98836340.71 251906741.1 105095598.9 159345068.4 163241910.5 89197897.04 162371341.2 168267274.2 30480469.96 332576020.2 59057212.97 36216017.12 80033060.42 37772708.25 80489345.8 146679107.8 224040614.9 161173210.7 102174922.8 72394785.47 100752062 96035850.3 120765540.1 70046682.86 213590692.5 112833299.8 175261607.8 44827319.09 42108280.75 18512815.4 101443693.8 159194059.8 247648339.3 126879463.8 31672342.44 47151744.32 31393387.39 26850446.55 31649919.53 27892136.61 123603657.8 87957653.12 62673350.17 125663740.5 89667712.52 12905545.89 71118312.18 185326964.7 114712136.2 133937369.6 116976631.5 178353589.4 127702560.4 96035354.87 128758535.3 87868736.11 35952727.49 88834969.85 117636057.5 19379513.25 131834724.3 98064597.01 217062048.7 131375861.7 148713420.6 0 262318165.7 77014503.41 324107203.9 142395354.4 67128491.21 146781331 0 25313951.52 166690712.7 44268302.23 0 27145445.41 223030039.2 208652899.2 217356188.3 58289603.19 76683187.47 29308987.29 0 27439000.18 19275000.8 24451424.13 68794609.24 72378028.54 217998123.5 42953942.55 109808958.3 0 84440105.96 131440881.3 185455223 108625228.1 0 0 104828130.6 0 0 198011491 151001849.8 151881042 88720323.98 31141844.31 280330574.2 270430940.1 0 191066998.2 41021950.84 0 227384975.5 19722108.36 174704426.9 125585585.4 167011623.1 131262556.2 67328450.69 188770294.8 171968036.6 0 233134783.2 149392498.7 149445456.8 121860706.2 128659077.6 98724636.03 34575157.76 21610916.32 16200664.23 16919161.45 17207703.23 0 65345145.13 0 216947130.6 165382614.2 0 78997331.34 160688018.7 194098610.5 102276167.7 159114427.2 17647376.54 0 0 84304749.25 0 73703923.26 147117537.8 0 259683777.6 0 0 238985265.6 124899025.2 211500033.3 279184789.3 146139839 134276847.1 0 209741731.3 76042692.36 156163741.5 61881160.37 102458509.5 123624966.5 216495800.8 194979580.7 105577675.4 173225568.6 191118125.9 34431483.61 19088851.93 9609255.988 77477821.71 C18399 Ethephon M+H Multiple NA 144.9822 213.3 3 144.9822_266.5 116023325.8 63463865.97 84539814.93 22172766.8 31501609.41 112752677.5 88808155.36 124866246.5 11675069.39 76466666 166313652.7 151194881.9 67690501.6 168034185.9 70567356.29 142013782.1 131769699.3 90741809.64 87876393.98 158215417.3 74432167.41 0 74067966.09 135023959 67604872.81 84198934.86 100261772.3 80370653.81 172230650.6 104281350.8 147120479.1 110958257.9 131216663.7 155955522.3 65765700.7 104906961.7 53349418.5 124147603.9 70477698.98 59023829.22 46146168.86 104185806.8 148662543.2 121894168.7 0 106537480.3 0 65648060.95 15914809.84 20600145.3 18326888.31 34811990.84 154273603 116304132.1 52846475.89 136909353.2 139696626.5 135122170.4 102436777 125671032.5 114014529.6 0 78352329.61 191123568.9 159720127 109846573.2 104589659.5 126474381.4 30894901.16 52301909.11 70952787.24 142436846 103393978.4 156303134.9 0 113719291.5 104113821.5 140399747.2 0 86346237.25 0 128943527.1 78926690.84 48850575.14 127292144.5 138286336.7 80074104.28 0 144087397.6 71939300.63 0 187027689 98673793.84 83672693.2 0 15794771.09 0 23974817.67 19449679.93 19200791.35 102654616.8 103579890 119474812 75882831.73 75861387.7 153475118.2 146009216.7 133940722.1 118652225 85798701.22 69378708.74 94723082.69 194607471.4 129929409.7 156203124.8 100910347.1 7902277.016 64159229.3 114290063.7 77901093.75 0 0 58983156.29 147827156 52996600.78 42955310.39 0 166142523.8 126334459.1 127670948.3 84634448.97 171234866.8 93034025.31 82993140.45 87489738.85 74049785.22 0 145793783.4 172526912.4 108217603 66174681.36 72854340.68 46109474.11 30170489.08 16361628.73 9289334.303 6498589.361 0 59628959.08 127449616.3 179385313.4 168101938.9 96345578.94 81966774.15 78528576.68 105015998.9 161502267.6 171166869 99267687.38 113244897.8 131185114.4 70717243.14 99342087.14 129288263.6 147841386 92016890.82 0 99549318.26 93315823.71 112875388.6 89060868.69 0 0 71448808.84 121311695.8 132120552.3 0 118777843.3 98285568.43 98118658.17 0 88220712.24 208650198.3 0 0 58093578.28 0 22116296.28 8730048.843 39686063.36 0 C18399 Ethephon M+H Multiple NA 144.9822 266.5 3 144.992_260.1 2838800.791 6131215.433 5606822.286 6785195.219 2311358.395 2392920.011 2234389.242 2224954.364 3227571.464 2728925.892 2662783.547 2443806.76 2840120.472 2126499.71 2660345.504 2233827.839 1627746.581 2644250.494 2343793.694 2235617.031 3407263.893 2488114.744 1942649.491 2505600.751 2092172.806 2113563.376 3329241.38 3596230.799 2361767.917 2707648.024 2871968.648 2945234.09 3065544.85 4030646.675 3703040.081 4809402.484 3649761.118 2981858.511 3199552.093 3025021.712 2875703.223 2770980.786 2802521.021 3118428.423 2956492.297 2874522.198 3253630.02 2620497.171 3308575.653 4593657.989 3920671.301 3607817.216 4223522.049 4966350.335 2745892.94 3018540.885 3563723.594 3534374.206 3668379.165 4493358.451 3716186.182 2992840.627 2322235.298 0 1671265.926 693373.007 2634332.364 1537911.279 9274660.542 4651636.436 4036118.88 2408265.627 2619458.644 3557430.534 3011236.869 3455834.21 3622144.934 3741819.298 1579051.162 3216387.167 3682436.639 3140310.778 2478289.226 2892585.211 2749890.726 4965144.189 3986102.914 3856864.029 3384499.916 1847469.204 2680157.753 2513818.494 2891917.634 2302499.347 3472748.067 3550845.889 3120825.168 2304048.522 1450458.505 0 2092405.038 1988564.608 1004941.17 4973703.923 4227791.872 2584076.551 2268035.335 2081833.488 1673706.96 5926151.995 4444732.106 4225869.79 2222672.066 2817403.869 3963990.631 3918429.789 3339205.522 2596456.278 2030364.541 2662785.372 3422654.205 2989068.23 2714969.845 2546627.965 4338206.851 4549821.755 3542608.556 3990396.518 3107953.952 5749504.844 4384541.206 5156464.207 6429695.844 5956624.054 4763513.029 4917194.612 3929348.436 4047825.76 3323885.41 3464559.344 0 3119271.471 3636246.9 3743295.286 4126043.136 4184266.334 3513557.067 3393235.967 4600590.342 4218085.77 2115861.52 2861114.921 4780043.745 4315637.558 1665059.762 2482790.796 910627.0226 2028370.901 3254258.911 3654051.657 2040250.22 2172262.707 841640.0146 1444006.503 257695.2178 3204831.56 3524390.718 4116911.769 2923932.082 2172742.728 2285333.449 2964941.456 2985167.211 3772258.81 3070826.336 417177.5173 1595396.276 4553708.029 3586981.027 1681523.19 2748011.56 1492199.514 3825482.962 6861933.261 3844858.765 5150358.745 3262061.571 4018823.247 3961211.443 4117213.126 4300680.914 C05823;C19296 3-Mercaptolactate;L-3-Mercaptolactate;(R)-3-Mercaptolactate;13-Propane sultone M+Na;M+Na Multiple InChIKey=OLQOVQTWRIJPRE-UHFFFAOYSA-N;NA 144.992 260.1 4;4 145.0002_283.8 703891.8939 1417395.986 881580.8412 1472085.347 592832.0329 852266.3565 776471.773 761976.4375 584721.1113 806032.7948 599772.464 587542.8271 969062.1317 769517.3822 685801.08 568765.249 919308.7478 766026.975 523615.3039 750674.1191 626148.4457 578683.9433 743482.4145 650826.9606 864704.3909 648485.4812 616201.7075 749234.2825 848649.5648 965859.3926 713019.9992 885220.3174 803103.7643 738837.3461 819124.1899 586215.1661 704078.3547 884011.5626 578508.4507 621033.9846 743606.5556 382607.9138 0 733378.8798 583614.6856 679459.7914 618325.3169 787131.6989 638724.3314 625825.0422 748356.1302 596892.0258 824463.7031 925409.4006 725979.6681 677624.032 903145.7854 862410.1707 841728.5081 616153 1066882.747 568191.1842 874452.5685 564816.4535 864396.2371 858684.128 1006320.208 637694.9292 957476.5857 346356.7778 946572.9498 780700.8575 913145.5028 643608.7139 764390.6758 951570.4257 896313.9763 617330.2671 0 810926.2752 0 0 887244.8641 539950.8797 670771.2548 746705.3638 743812.3291 874756.0351 686478.3158 843960.6645 742829.6847 641641.7095 847069.6713 843701.803 785577.6712 885235.5422 652764.1768 671647.9649 974387.8115 668098.1281 857379.0399 882907.9709 612686.6484 717057.0043 853112.5073 917854.6583 682492.9379 1034083.283 934221.3395 752007.7372 0 590249.5588 390084.2834 999544.5548 566775.9645 924531.0429 996725.0406 0 0 748502.4011 837313.6893 717919.3387 859383.4883 520892.7477 1123661.943 940703.3262 824764.7009 791679.1654 369857.1121 849833.7203 807904.4664 0 797270.2862 986866.3227 415964.5359 675200.1439 0 663346.1332 712926.3161 847445.7992 691429.2775 498156.5026 670716.6438 614153.0427 553518.7973 967441.0018 699501.9056 769529.9034 724761.6539 874442.6912 0 848030.3817 976959.5387 601885.9198 0 0 0 0 0 0 615929.4565 847623.3526 0 0 0 906915.4413 733420.1045 750210.0557 0 1056594.621 0 760230.7742 826487.7669 0 0 0 513964.7402 583605.9366 469460.6881 1116377.333 592458.6135 640579.2804 821887.6361 572027.0727 0 609342.2722 747584.1812 631913.1928 886936.7514 862347.8167 777766.6702 - - - - - 145.0002 283.8 4 145.0009_125.5 0 1447068.867 2724526.36 2301563.204 19385995.33 20038054 4543104.989 16026905.42 17044445.98 27339624.19 20428611.53 19754062.85 21861431.33 15061924.7 8128432.548 28167903.66 20533620.02 6956501.237 17030637.26 7521015.882 18917367.69 30045795.94 7361545.936 10709346.66 24992024.4 22371993.2 12032955.99 17005043.01 20945614.44 18284555.82 18131688.57 14488393.13 22566895.04 14772082.62 22153651.28 19586352.68 19528511 18655509 10499243.46 12754552.5 13609496.33 25038047.03 31543350.36 22046462.34 14136381.19 29194935.11 4387206.355 3831762.712 5307680.133 5183286.694 4470843.953 4025278.277 8109928.166 7861784.254 15251053.02 10887926.14 13024938.45 12941081.44 15096285.41 14865972.83 7192469.788 12730603.96 14674603.31 18819859.96 14890355.47 9687011.037 10903860.5 17732011.03 16472103.17 17385688.25 13184547.55 15254063.42 7950242.707 6889607.66 17836187.25 28793194.94 18221422.65 12496422.08 19260120 21920306.63 15239254.46 16206134.91 11142324.42 24027950.57 20666270.34 38535469.23 25764972.42 19307504.86 14487342.14 26281279.01 15848663.86 16454556.81 29022407.07 24138462.5 5009992.05 4940398.505 4874776.073 2036190.143 2482540.974 1800358.696 4082628.349 3668589.985 25052213.35 10043379.98 21244524.47 12472468.82 15662691.55 19509029.08 21683111.08 16967316.61 17748018.07 10771939.64 29555610.35 19142762.52 12918914.58 12016699.46 13534975.42 16977230.03 22313892.97 17367143.45 4554981.293 3604795.166 18401270.59 13340969.59 26940016.88 29769896.83 15426477.57 22381333.5 34707531.6 31049479.68 30171654.38 19121882.71 29264363.96 13567328.97 26962804.68 13800373.76 15833210.51 15526820.08 20365554.69 19428186.29 14366588.92 14894674.29 1696293.595 1856190.406 2800348.487 2585099.186 3205346.78 3048014.017 4188938.729 4956605.594 21907993.66 7181964.162 9122547.673 8103310.53 19703487.81 17708423.5 16742757.68 21191004.03 14338859.65 21924718.59 26754884.79 31155743.07 24263296.59 20437813.09 17046839.18 21297658.64 16629534.87 4819231.71 4336853.383 27635737.35 28755008.45 16737801.39 6162145.443 21188313.63 25694674.4 30238466.21 21711099.27 14769774.58 32671932.93 19572477.22 21788153.89 21008042.63 15084795.3 13099753.38 22307848.22 16501247.2 15996896.87 3937520.593 3977204.003 3196953.793 3517058.716 - - - - - 145.0009 125.5 4 145.0142_10.6 477857.1462 198265.3818 158312.8627 154099.1765 185287.0414 172886.6344 308178.505 183506.0671 159100.361 191964.309 164489.2619 175378.2592 0 0 145996.586 0 163084.1564 152830.4837 148782.2319 148383.7546 0 147394.1916 0 150853.3142 0 129078.5805 136541.7159 146551.2587 0 0 152882.5488 0 159417.6429 135413.4576 0 90746.4925 101844.5111 0 159438.0776 164323.9362 0 152407.7673 0 131831.7265 118423.387 0 82942.59695 25157.18304 71121.6452 160324.0734 161528.4215 145923.2831 185555.0512 354321.5562 215098.3107 200708.9397 155412.8531 203647.1074 230593.6341 172050.6704 0 218357.3588 272795.6804 0 168834.4445 0 0 184495.537 0 165237.3872 137629.4968 0 0 0 41720.72081 0 45883.60091 123100.4305 101544.3511 0 0 0 164117.7317 58536.10715 0 117155.5796 125164.4562 0 0 63983.65056 0 104822.0505 133562.1576 101295.4118 0 79239.17015 174751.3182 159609.1472 135375.5586 145154.7144 194063.6082 187268.4818 203452.9484 210333.1813 175357.7568 0 0 0 0 161348.1102 0 0 255943.2913 125693.5079 0 0 227617.8936 0 186975.2131 132416.3636 64570.85423 173871.881 0 0 97247.56601 201455.3173 222060.2994 214210.6894 8277.506292 84792.99658 91749.40685 154815.2792 164016.5479 186829.5554 0 148419.1767 163535.2078 125594.7286 0 171599.1188 206019.2582 0 156397.9811 45853.84133 0 155583.6988 0 0 0 187507.5384 0 191205.4447 196684.5991 0 189949.7428 190843.5855 0 0 247677.0826 211608.1855 87326.11991 157115.7378 0 192834.7304 0 39192.41574 111318.715 160703.9828 151306.2202 177686.9937 41315.9818 0 111833.6861 159138.3788 175878.6176 132562.6519 173519.8661 196499.0716 310012.0342 0 0 93729.69347 104125.6724 0 153246.3278 170907.9971 163543.6806 0 125333.7452 0 0 C01127;C05946;C07600;C20485 4-Hydroxy-2-oxoglutarate;4-Hydroxy-2-oxoglutaric acid;(4R)-4-Hydroxy-2-oxoglutarate;(R)-2-Hydroxy-4-oxopentanedioate;D-4-Hydroxy-2-oxoglutarate;Allicin;2-Propene-1-sulfinothioic acid S-2-propenyl ester;(4S)-4-Hydroxy-2-oxoglutarate;(S)-2-Hydroxy-4-oxopentanedioate;L-4-Hydroxy-2-oxoglutarate M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O Multiple InChIKey=WXSKVKPSMAHCSG-UHFFFAOYSA-N;InChIKey=WXSKVKPSMAHCSG-RUOZJJLTNA-N;InChIKey=JDLKFOPOAOFWQN-UHFFFAOYNA-N;NA 145.0142 10.6 4;4;4;4 145.0318_46.6 3979938.08 3320010.945 2276964.203 2737533.443 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2325272.197 2120116.849 2972147.402 3424109.04 2267625.555 2743503.855 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1966725.538 2029553.283 2536660.346 2698101.792 2435066.069 2300732.609 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1153701.002 2040417.279 2060252.071 2971572.731 2321197.362 2070834.128 2167559.607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 568586.3201 0 0 0 0 0 1258796.706 2367429.402 2078632.908 2505501.855 3955122.386 C14304;C15606;C17211 Furamizole;5-1-(2-Furanyl)-2-(5-nitro-2-furanyl)ethenyl-134-oxadiazol-2-amine;NF 161;12-Dihydroxy-5-(methylthio)pent-1-en-3-one;2-Oxo-5-methylthiopentanoic acid;5-(Methylthio)-2-oxo-pentanoic acid M+2H;M+H-H2O;M+H-H2O Multiple NA;InChIKey=CILXJJLQPTUUSS-XQRVVYSFSA-N;NA 145.0318 46.6 4;4;4 145.0352_291.2 1603167.273 1115230.415 799211.9394 316377.1392 738807.5111 786533.6584 734946.5263 825095.3941 628284.6786 666876.4554 666556.3299 594244.5972 629562.8333 631345.5846 745466.0729 841101.8999 840080.972 656716.6977 432054.6012 511191.53 485624.915 778985.0118 508132.5016 498013.8158 398599.617 367590.8699 432367.6857 637856.0532 619856.5085 615425.9163 724998.4645 451390.2705 286062.8576 277942.1394 329073.0224 391954.6675 388727.8315 282970.2677 630822.3297 253749.6698 338268.4139 417355.1177 444825.5871 413266.0083 390199.8451 293634.8565 361798.1018 423422.5975 0 562794.2531 534895.1052 783533.7618 621067.3268 252786.0225 483588.5147 837361.374 543274.5938 248442.0404 437392.4159 313565.4373 585615.5737 830308.0918 1013178.507 1378446.624 438020.7445 1024678.903 585340.6799 421131.8442 498788.4149 730546.2456 461635.5501 528446.2957 467999.2123 531234.3203 496084.987 474242.8608 662199.3614 644953.7231 666355.7991 825182.0021 700502.4492 379233.4836 700067.9042 481279.2603 553520.901 700057.0772 476464.0318 375179.8099 264891.2575 645856.5785 292712.4148 458661.2657 443107.1967 330097.5997 309243.1091 333839.3112 509090.8753 296938.3501 328057.7178 555565.8904 363967.5897 513827.0323 432841.399 437793.2121 439694.7411 809838.551 778066.202 875311.207 0 196517.295 612329.2428 305831.7462 663048.0751 849417.0571 713858.0423 241241.0478 474445.3775 503733.8457 671631.157 510506.5334 523803.3384 482413.7547 397312.4708 558662.6532 536792.1076 255371.7369 772198.0279 464600.9891 514297.2882 633966.4831 519008.9609 583746.6142 619707.066 551160.8866 1071980.252 672683.309 572766.2297 565417.1139 459918.4796 0 646647.9 589961.1009 364487.9698 648978.2185 409768.3289 582188.1129 0 0 377508.7474 490968.3952 751806.6251 580547.9728 522725.1276 602311.8195 986140.3659 762951.6471 879229.6015 119735.502 846527.514 547985.0368 378203.5324 849378.1758 0 0 0 510687.0539 395183.4344 550607.5094 511271.6366 623655.2921 594574.0656 757645.6406 588025.6688 337817.4541 0 710453.2971 601623.6029 0 451068.3745 506232.2562 510471.7581 588469.8836 446048.6991 589881.5912 412589.549 289756.6294 572278.183 449499.2698 329624.7815 0 0 - - - - - 145.0352 291.2 4 145.0438_281.9 156139.7745 654688.4452 945623.1551 1004463.022 454182.9568 500701.6183 1178065.346 439595.9499 980482.1803 486729.173 666190.3398 551233.8598 982000.2865 834362.5634 890675.7231 723999.8374 893822.0393 1041071.402 1035979.815 1190695.409 758034.8199 1128367.873 357993.0081 708479.315 845708.2936 1039068.083 1036407.926 635174.2182 1325686.033 932651.4233 1026817.23 812614.7137 1091144.615 1064178.039 915465.4639 862713.481 1457260.287 1327395.953 1056660.069 1224488.416 1165187.628 1503377.022 1207043.129 984549.708 1037405.169 1600007.701 729481.3619 1092412.859 1460937.561 1660832.742 1717801.007 1915831.249 822333.1038 821141.9208 1155253.775 902287.6452 1410887.748 1731015.519 776706.2222 1378673.993 1492256.978 1152972.748 892798.3104 1171718.769 897303.4712 901725.0715 730845.9296 891660.7179 493776.125 856897.7302 874266.9059 856282.074 803769.4434 694240.5451 385540.5111 870593.7952 753640.7026 743174.293 747621.5456 881872.9524 723700.1014 893699.4441 930405.9142 757546.2083 973673.0343 947651.6538 786741.3677 679682.7138 634607.4845 751908.5346 720654.0762 530704.3227 818082.6884 736117.613 952168.2439 734712.3218 874438.5988 770944.6471 1337357.938 860829.4498 1169238.473 1062806.638 1138603.777 852726.8244 652264.6684 1449037.547 1249346.332 1045717.126 850456.7786 852977.1302 740908.8646 906521.6307 1245175.783 588605.5391 958712.2046 1159734.135 657669.9077 650354.6078 666377.3629 402923.2563 641594.3609 766753.1632 801376.3677 1392884.405 1076012.771 941642.2611 880921.2666 812865.4027 1099068.208 933287.0545 788554.3408 942953.4083 1189211.963 1018677.276 450181.8962 1110123.531 765072.9288 1232922.633 842146.1719 903486.5595 1054819.609 687856.7838 1117125.266 697929.0881 487943.4801 1097239.516 760016.5542 574595.5051 1096638.71 989091.9024 317528.5687 904470.7388 970072.7746 625545.5475 724793.9904 424394.4632 803410.504 622647.6179 886098.8623 828159.0188 530983.3903 869217.4956 1633953.889 1475657.308 1850048.848 1264941.905 462122.9414 1095086.415 1040910.77 1121147.329 631044.8386 825340.3445 989299.4148 650969.4362 721190.8596 1003591.351 628824.4135 785699.0878 1010643.789 1132754.813 1182024.729 721579.0398 512810.9302 1134226.148 980845.9483 1144434.309 970801.4115 1099075.17 1005033.711 1456467.312 1227113.293 C03510;C03829;C06712;C16200 L-Methionine sulfoximine;(2S)-2-Amino-4-(S-methylsufonimidoyl)-butanoic acid;2S5S-Methionine sulfoximine;(R-(RS))-S-(3-Amino-3-carboxypropyl)-S-methylsulphoximide;Fluoren-9-one;9-Fluorenone;Phenylboronic acid;Benzeneboronic acid M+H-2H2O;M+H-2H2O;M+H-2H2O;M+Na Multiple InChIKey=SXTAYKAGBXMACB-UHFFFAOYNA-N;NA;NA;NA 145.0438 281.9 4;4;4;4 145.0496_183 3411245.873 3414234.666 2878103.853 0 3470294.883 3494094.67 4210314.078 5776280.936 6161338.793 6078146.698 8788247.539 4583063.268 2450820.954 4988111.888 6112048.308 11664400.19 1080742.488 5230546.7 2973337.348 3024555.244 2526264.943 7625950.381 13822378.46 6592982.249 9315400.524 10258366.94 5295151.641 12226373.23 0 1701394.226 9229557.389 7030758.572 2050927.9 4029310.616 7913770.409 9374827.36 0 3348162.431 848083.0166 9323448.816 4948908.556 6831316.081 6804802.104 2163409.522 11947195.6 13590220.43 16766380.84 4186286.38 7140083.956 8922521.872 4962154.431 5377605.995 4722401.982 2201980.298 9152673.999 7926904.245 1973537.798 6571616.468 10132757.03 2298961.884 10482513.29 11867592.16 7832112.051 22465322.2 1786830.831 5978288.458 4771714.937 5606001.43 3128903.42 3869111.339 4070060.976 3006183.603 2815665.864 6297087.3 3029764.21 2658189.625 4249842.073 3504510.864 5917234.323 4726593.979 2874550.609 6672380.293 7623150.82 4430500.045 3864104.534 2884812.779 6249963.443 5715756.09 6676653.182 4410036.888 7077712.645 7206134.06 2968770.377 5945420.802 3953808.147 5360897.427 1813552.127 3129271.566 6616515.724 0 9976323.391 5732752.995 7750712.708 2820306.361 7428222.018 788125.0677 8785130.094 4069071.581 5549771.653 6432957.023 9901069.422 7256261.031 2766314.415 9666749.15 3911808.87 3922155.671 9729632.742 6921807.672 3122106.557 11036441.14 6392202.173 1576971.544 6543893.59 3979429.49 6396126.895 6063420.967 6455466.849 6687201.149 2538269.307 5966320.427 3202163.821 5186159.216 6861972.562 6500139.425 7384956.209 7213658.864 0 6516488.937 15867746.11 10625116.59 11678527.37 3453243.062 5469508.008 2866508.716 11620194.63 1560551.451 6708773.593 9088962.743 6046344.894 1467027.911 4444311.778 4321576.698 651276.9299 8471038.633 9747277.057 12041817.44 4285373.945 5522311.86 4678808.616 5974456.837 7224661.63 456700.8766 2541416.41 8087244.928 3566558.887 5237800.701 9358071.41 4362565.919 2456047.001 1374289.833 4959088.546 4581069.279 4670037.202 5881089.823 8069367.632 5506359.797 4056113.784 3362404.856 6426888.096 3362456.506 8593712.773 17588228.6 9651147.382 6308159.849 1916710.682 2203627.988 7568622.576 8220269.91 2486733.881 4716910.776 7542227.708 C00922;C01757;C02295;C02930;C19821;C19822;C19826 23-Dimethylmaleate;Dimethylmaleic acid;Triacetate;35-Dioxo-hexanoic acid;Methylitaconate;2-Methylene-3-methylsuccinate;2-Methyleneglutarate;alpha-Methylene glutarate;2-Hydroxy-2-(hydroxymethyl)-2H-pyran-3(6H)-one;Microthecin;15-Anhydro-4-deoxy-D-glycero-hex-3-en-2-ulose;Ascopyrone M;15-Anhydro-4-deoxy-D-glycero-hex-1-en-3-ulose;Ascopyrone P;5-Hydroxy-2-(hydroxymethyl)-2H-pyran-4(3H)-one M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=CGBYBGVMDAPUIH-ARJAWSKDSA-N;NA;NA;NA;NA;NA;NA 145.0496 183 3;3;3;3;3;3;3 145.0683_257.8 713715.1435 509770.6953 663832.0302 542341.7591 632087.3694 792745.4897 336162.2099 756467.231 532361.5267 748279.005 621669.6826 852843.6935 570696.2046 777340.7324 594296.4074 369929.8999 809252.7945 595342.3272 375832.4887 500140.3813 502574.4688 279703.0672 469363.8055 699868.4368 433948.2728 527160.5796 481912.3623 409353.1377 374003.4826 459835.9177 506034.397 476432.3378 276528.3079 484494.6744 186176.037 432544.9895 331433.9121 328581.9982 461292.4446 322439.3622 439232.9206 456979.9428 216665.3006 306650.8453 377449.8743 355817.878 236696.2679 89557.27115 293803.3576 377630.3069 322119.344 386914.516 479128.1276 765216.5858 949319.3557 583690.9155 506519.4898 681996.458 389972.8326 557182.1802 501133.9455 793847.0935 870839.666 740307.3149 320805.3795 609034.3742 625352.9964 319221.5915 524051.8428 805023.63 642505.7913 292827.5787 268492.8704 287764.825 238360.9943 285334.9882 548181.0957 373433.3161 410841.4013 310277.987 0 229916.8959 478128.6405 468190.7744 0 482758.8691 0 281644.8666 342579.8522 422677.5329 461553.7335 474987.6668 382502.3315 431535.6299 562706.9117 458765.478 244309.9378 0 302697.719 121240.2247 295924.4143 395407.3276 619203.8561 439821.8623 588521.3645 658227.0193 295792.8016 549684.3134 0 1104891.777 626297.3732 275154.0319 787497.5936 161401.9961 295667.2946 360175.831 444058.1176 573318.0633 333128.066 381881.749 351920.1875 297499.0177 477568.2468 184347.8322 392233.0194 407664.9468 690328.5309 597468.0878 411552.4963 627696.2668 563611.2881 485525.6135 333007.7602 433556.6911 586676.5255 302408.9399 466416.4456 506675.6827 177238.9377 622720.7643 441602.7042 422132.619 182388.7931 270213.807 289919.0764 147185.8822 154813.449 292692.9458 178983.2504 446091.9317 273398.631 633953.8886 160697.1255 69969.45114 502268.8733 433403.2943 469359.9276 0 422942.9493 335335.7405 503215.416 350989.869 715667.5745 1013373.857 1150447.872 311222.235 282264.7088 207755.8348 476757.1733 557453.465 602619.5171 231120.1546 426388.7755 373561.7643 688968.5221 774710.0445 580490.7117 0 439048.7298 671126.3432 671650.7732 456392.165 530294.1985 470073.1524 346672.4187 305379.8708 591662.569 0 396811.3516 0 0 C13720 alpha-EMTBL;alpha-Ethyl-alpha-methyl-thiobutyrolactone M+H Unique NA 145.0683 257.8 3 145.0844_42 2417004.264 6739933.457 3158477.978 3611979.185 256860.7711 0 137541.2422 0 0 964842.8172 501029.4085 0 1180046.151 1021417.315 1064972.815 1171243.148 2108792.172 1032236.117 0 818531.6282 0 584040.6487 604664.0663 0 0 0 163849.7939 183500.6878 253940.3652 0 1420561.846 466579.6384 842628.7671 0 0 0 2796652.346 2257240.571 454282.453 863461.4806 0 1480115.422 129109.2528 569350.3649 725721.442 944323.6778 2880484.87 5008567.253 6964036.922 5645482.193 7288408.008 5855587.333 0 168344.6494 100930.5473 367750.5089 1250551.305 312640.2816 971530.6061 1652682.224 0 985894.8674 0 0 0 696609.6905 193558.7355 829297.7127 1360064.277 2005330.936 670904.7088 0 112426.878 0 887731.3017 0 0 1512310.681 877451.2631 1401512.66 772315.0976 2100960.952 506234.827 780360.8644 0 2638317.785 1778172.736 242459.3954 270742.0769 748837.15 526348.1582 3838334.87 609029.784 631342.6462 3332467.734 3366883.625 4889118.596 4918442.656 6897919.411 3862887.533 0 0 3373488.997 0 953615.4867 1138682.99 2321903.944 0 1273027.049 0 1378570.995 0 315418.379 817550.7275 0 1227677.028 1163855.679 0 817076.2758 96364.08296 0 0 2039029.262 611569.2757 2685604.094 663874.1463 0 0 2259432.457 1106734.003 173316.589 846625.535 1224397.552 1051095.199 1102223.217 1048084.876 1441083.927 937119.5539 0 0 54217.15418 0 5795632.358 4077859.713 3841424.676 3896170.323 4806748.655 4466338.06 39022.29267 65816.6814 336352.9915 1320743.954 0 993707.2024 0 0 51288.82512 0 928405.001 0 0 557662.8214 0 0 0 0 145943.1775 0 0 77025.88626 287958.1808 0 0 1412009.787 0 2037071.542 0 0 0 2133361.505 374102.2865 0 491096.0592 0 175194.8131 0 0 4981624.729 3907881.923 4281244.071 3621210.057 C14790 1-Naphthylamine M_[+2] Unique NA 145.0844 42 1 145.0972_203.6 743870.5705 764939.6742 587646.9961 512708.6643 1074584.424 1410474.954 576248.0874 895584.1278 2633958.541 1166218.15 920889.8241 892693.0218 1118578.186 1055959.914 910061.564 1047206.544 955648.0035 859371.2001 990146.0104 1328414.332 1097888.253 1187237.626 1911932.82 1127907.615 1430308.373 1145173.657 504833.984 1105781.053 797113.167 1274202.715 1063763.737 814272.1108 896808.453 667791.4823 1578891.477 1453492.393 1088887.691 882012.1568 1119192.648 1154488.481 939278.0964 663646.5721 1362657.305 842573.8475 1161428.623 1036680.511 654709.2955 772003.9523 823605.0552 905739.0845 1303390.357 0 0 0 1155443.032 1123804.37 908429.1093 1224388.418 1037235.369 1934923.724 1076843.502 1698708.257 1055467.479 1649258.906 995065.0668 1479782.298 292100.0189 956101.5972 0 758597.9254 1097549.796 1621912.003 1517987.21 724217.9283 675394.2308 692895.7104 508761.0748 702564.3223 284352.4447 1372998.912 901879.513 856308.2389 1011891.937 992985.3867 841946.9721 0 1173574.203 754003.5179 1023813.508 916472.603 0 1061895.78 1043963.627 759985.8369 234275.9258 1098350.41 0 1202125.285 1619258.278 0 447767.8646 1194837.284 1185055.695 710887.3409 846952.0679 0 965882.9507 1310564.793 882231.3874 1737959.415 854984.5964 949588.7077 938987.3167 1573906.731 1171379.626 955252.2343 979799.7863 902688.5213 652183.9849 1137483.267 750391.3774 265204.9138 1135851.508 1372381.118 1125945.146 972069.2902 1397729.047 1242879.664 1085732.071 904750.2609 1115691.737 1038798.077 957427.1659 1191293.214 1199590.604 402005.9497 592129.0481 1113872.071 1819273.169 1089096.827 653210.9322 690093.9929 463048.7956 617463.528 1326428.682 451592.2863 0 977040.6032 1242160.4 1983808.825 955921.313 646710.2836 415906.7285 470120.0295 1008982.044 1079540.926 1094342.12 1022645.376 1826060.095 711350.8537 973901.575 1056642.73 1070920.14 1544357.747 1353196.526 1133753.818 1051908.244 1589598.485 595065.2413 1027079.156 979360.8611 1000191.702 314782.0545 963997.4773 1365739.565 1041634.801 1235822.284 1441011.892 841288.1541 914458.6032 1061069.974 1200491.364 991865.4943 906556.0803 1138152.053 849627.4362 843254.592 871960.1735 0 785130.4778 1064154.254 C16837 4-Amino-1-piperidinecarboxylic acid M+H Unique NA 145.0972 203.6 3 145.0976_20.4 1798362.1 362412.3699 1013713.839 364649.7682 344382.9705 395138.5033 296031.2014 337629.9376 1283462.59 354752.528 336510.569 315572.2841 403918.3833 385847.4762 401088.4963 398379.785 371537.0316 402847.8867 366807.8332 279487.0408 497880.0709 384397.385 386371.0086 337407.3359 361964.4886 363619.775 4230431.38 423849.4373 393689.7511 418053.4244 346757.9466 343456.4118 368667.6453 357651.3713 376358.6181 375048.1133 364042.2161 369885.762 309203.532 220562.5274 280939.4751 373301.7777 365666.037 360456.1528 361591.2542 336490.8194 2012904.623 1655957.594 237530.4682 453662.094 2047042.228 1851519.941 160534.515 150003.9397 267947.2942 257836.7073 357408.8606 263335.5186 298128.2642 204642.9058 212029.6407 842263.6508 309436.577 434629.5376 242520.2888 210946.7792 223915.817 246959.515 2059932.834 227556.5593 222377.5464 245023.0145 274582.0981 212919.2064 218333.008 627659.2188 253345.868 293293.8441 307957.0036 276566.1636 260252.3993 316151.8365 258996.9883 186465.0005 270314.9153 216486.5773 2401822.579 283138.7282 1157462.377 207994.7165 242212.1287 251134.351 239607.1889 234185.7971 2559942.626 2906176.466 1249063.353 905993.7772 2152686.929 1721789.899 244976.1857 223294.2259 1593456.98 872108.9935 261464.3267 245934.9747 233065.3912 257771.2472 256267.1755 2947156.433 1079796.316 293614.808 292927.4487 264685.7364 290455.8028 298498.4215 231813.9671 201000.3375 250870.996 243026.7996 245729.8878 265664.5191 244218.8485 249463.2575 1527594.388 235058.3999 261344.3644 1098607.059 245476.0283 270177.6433 244956.7979 178963.6409 235351.338 235448.5801 184924.491 218408.7947 236017.7948 252302.6664 245362.1248 261626.3968 389314.9733 264205.5846 2055364.244 2335981.63 1089309.987 1018559.667 2195181.726 2129126.747 315016.5898 235565.8255 224655.2032 248159.551 193496.2023 285610.3005 257226.5446 242143.679 272231.2784 383178.0051 197231.1912 1487130.012 262631.5673 247017.6888 287361.8756 230120.7425 262855.7348 274456.4749 264045.3284 267065.1973 250619.9955 250388.7251 252649.1519 263657.5101 263782.237 248141.3676 201438.3808 229623.8237 240785.0363 245594.5518 254465.7895 219366.384 253717.9962 214521.354 237360.8704 1365784.64 269410.0066 258105.3154 241309.7985 2432025.079 2450927.316 1222162.87 3102042.754 C16837 4-Amino-1-piperidinecarboxylic acid M+H Unique NA 145.0976 20.4 3 145.1012_16.7 2005100.277 4863698.915 2081396.172 4789170.439 92578.29824 242339.2271 85730.86503 0 69810.66244 75458.95363 84681.26959 627765.6245 0 143223.0779 0 99351.51203 111784.6484 83164.3411 89723.62021 110802.6259 232477.461 0 101807.8146 76977.12835 0 255851.7297 91795.67114 631714.4849 90006.51249 0 134259.4222 178327.4757 249425.2425 66678.07702 0 0 73192.07674 158009.4959 0 101028.0953 0 0 0 104950.3698 136470.6345 89636.80011 3888037.926 4062338.756 5843159.771 5449076.03 3264360.33 3520208.052 269519.0193 236263.7771 255736.887 477253.8636 566431.2775 263565.0684 1453485.698 249356.5123 266787.9458 0 292749.6708 413131.9333 273489.4096 281027.0127 254827.3766 249246.0925 383526.3555 268908.8047 230937.1122 0 256181.8351 213866.3591 262014.1063 254490.8506 243056.7731 436256.5237 249726.2732 248032.2013 0 270927.4164 232711.0932 233528.7081 0 239947.5844 0 613528.5839 238954.5328 239346.4504 237094.2864 248436.1053 361775.8376 302011.4933 6719319.423 3008038.965 4995609.586 4938701.101 3317656.499 1846952.275 212428.6687 195455.8633 143297.1426 156259.7099 176573.6684 177453.3395 151850.9551 178647.5901 0 210648.5278 157507.8141 202582.3691 170036.0241 204811.5378 190556.4834 0 176991.4983 3820451.577 170102.6912 179242.5798 377965.4246 108683.5612 174925.0047 171363.2374 0 143950.6285 171762.497 185620.5202 122237.9614 206281.556 0 162860.493 564691.9103 171860.5478 0 231705.2949 333096.8132 613945.3208 0 0 242648.3514 295624.533 5048241.601 5947286.633 4831662.752 4556294.369 6476592.132 4266614.61 31914.84846 37168.49697 30556.39732 12576.17979 38677.47324 9436.655788 21537.58888 36671.20531 63587.77263 0 0 45042.87424 52696.28943 37928.74197 0 0 0 28552.16122 0 14337.44226 99010.78727 24572.13473 0 30842.88608 529850.9408 0 452757.5263 0 27933.80605 0 0 0 24389.77753 3248084.077 640733.2665 0 39622.95388 143189.657 216061.7646 3180872.323 4235635.219 4501411.452 3513083.133 - - - - - 145.1012 16.7 4 145.1053_62.5 63880945.25 36917732.55 38734371.89 35936809.05 12281030.13 12964675.56 3126799.178 1506760.698 13666378.11 23819603.65 0 5361749.657 0 526155.8444 2688819.446 7808167.754 2472284.662 5988233.532 0 0 2307661.453 0 701982.7625 591813.5967 12741782.06 12060400.65 4868634.137 0 4673726.425 2804136.181 0 1998709.51 12029879.59 3173228.024 4214713.766 19801780.27 1756639.157 2427334.41 3224692.719 1241569.869 3381251.374 1455234.642 1348023.932 579179.3258 12933350.88 12104921.37 51015349.9 50757673.92 30431753.55 26482052.23 42855147.78 43867994.34 8413812.795 7721367.17 7802695.024 0 5281462.606 761270.9589 0 0 0 997368.7411 3197891.401 0 0 7314580.808 7221418.941 0 43673541.93 5727034.695 6895169.082 12659397.45 8383389.27 8382066.717 2274892.024 27606658.9 10473936.83 665888.2502 0 9278040.179 2253271.117 890939.2216 542889.4966 3090397.947 0 9869549.68 42611386.39 950383.8396 33060020.49 0 0 0 10867966.89 11367249.48 54370235.8 54327598.09 33019392.79 24769344.06 46333736.32 45223080.69 8266676.617 8000468.226 25338432.62 7535651.695 1937478.413 5617002.243 1893354.771 1704485.989 12988915.22 59331286.94 31337615.83 384123.3601 1352477.209 479080.9448 1341396.62 2277585.65 2755782.548 0 1102537.117 4501432.25 7771130.633 8344178.696 1337879.997 828163.7103 36544942.99 3642511.576 1211115.705 4254226.218 3643533.086 3316904.498 5069185.415 5597008.166 1840702.166 1985486.619 1048973.568 1188406.918 4996373.805 518517.1888 2329960.304 2688688.138 11164991.01 10597530.23 50877876.52 51544801.85 30821412.37 26058350.81 47951975.4 48274974.92 8035628.944 8119867.245 6870390.611 3075198.701 5888515.537 2878258.674 2087636.999 2332225.152 1979996.208 0 2886550.842 30517396.37 9331287.974 7299725.432 4145901.607 3538984.384 2988557.556 1988897.5 3200266.196 8256979.766 8142885.57 1683910.771 1792268.895 1566803.312 2211075.675 4240791.429 4136422.772 2951069.356 3136651.919 6021869.505 0 2159310.977 3856265.691 2175021.364 2134511.099 22860278.1 2341909.789 10592959.78 10078734.04 50619434.26 52295152.46 30278457.83 61407839.28 C04114;C10172 (E)-4-(Trimethylammonio)but-2-enoate;Crotono-betaine;Crotonobetaine;Stachydrine;Proline betaine M_[+2];M_[+2] Multiple NA;InChIKey=CMUNUTVVOOHQPW-LURJTMIESA-N 145.1053 62.5 2;2 145.1085_14.6 167467.7374 33090.6164 40908.08264 52723.58144 47204.70897 0 57670.07681 43098.13038 53996.24783 924136.1631 40896.12824 59867.29719 0 51799.74471 0 1534375.511 0 88921.53198 27905.51103 59974.88687 0 0 22319.45478 0 0 2414946.126 52274.09566 75786.02734 47502.85193 0 0 0 2516870.852 0 48978.98236 0 0 1457710.611 0 0 0 0 39274.39311 38722.89637 48806.83887 31911.67259 177225.5636 54171.65885 38796.93401 111153.3547 162477.8771 126188.7417 0 79088.39579 49528.73625 189363.4617 343022.8192 146485.4968 275753.1976 142436.6793 230063.504 0 0 2982349.099 1033202.865 136221.909 242975.4314 76603.44526 154953.6001 98557.43253 0 0 80727.67312 79025.55383 185905.3586 73205.19163 106844.7904 115004.0704 231665.0761 83368.83079 0 150767.7273 83639.94895 260400.0098 185307.4623 0 164242.8383 97761.4344 172341.0719 1095691.71 1185987.821 98814.7853 1175400.448 0 100527.6775 64884.91654 68278.38221 85571.71814 0 1968468.374 77288.04359 112625.2471 0 58147.05833 64441.54107 67789.08902 99803.02421 124705.2084 0 79804.88284 123020.3786 89426.10246 98917.25288 109329.2933 0 0 71611.82317 806717.4861 0 113031.0631 49217.37335 94738.99622 34596.72677 52805.11578 684987.0111 0 144738.0349 144987.7678 0 202807.4347 59996.64252 131742.8199 132926.4498 40196.20636 60490.90553 73597.54647 52374.58669 68293.75757 54914.8384 0 43707.64152 77294.54705 1206687.684 2480351.857 1546052.133 0 2653326.817 0 0 0 0 0 1520608.714 0 0 0 0 0 0 0 0 20522.82629 0 0 0 0 0 1321359.554 1291117.41 0 0 15331.47308 0 0 43922.43223 0 0 0 0 0 0 0 0 0 0 0 0 2645537.276 3173157.11 0 0 C03078 4-Guanidinobutanamide M+H Unique NA 145.1085 14.6 3 145.1224_24.3 413230.4872 348968.7779 210610.974 44367.31166 72219.93485 67489.28141 211153.974 327924.4073 434882.6121 429354.6224 219819.349 535389.4152 587468.7323 312572.4866 415437.5949 316468.3556 48242.89613 88896.12013 453907.5844 436344.3431 125737.2657 288985.3781 52350.81595 917905.4518 0 0 281501.9643 1143424.898 48710.99958 612774.4046 583738.2599 341026.6227 147057.0372 200290.6973 320683.4711 213900.8051 452072.3068 197593.4853 139929.382 140505.4613 454392.8517 196945.9422 40899.60133 330750.1917 119000.3209 56316.58835 359948.3003 278291.2428 45886.30735 92412.64592 124877.1011 102565.1834 70705.7173 218957.4172 974120.4913 148884.5002 201684.5559 418411.9549 883491.317 317593.6124 386949.6129 100815.0466 475521.0683 0 98355.55213 392965.7807 541234.3423 259271.6136 217996.2956 266114.5901 1538905.9 638279.1342 208324.0282 87026.17854 229808.8464 313735.7529 151585.2926 172132.8283 222281.5141 162355.3202 294584.8379 442834.212 309352.8523 354118.5593 354665.6951 174185.605 147780.3441 196312.0431 291096.7747 247488.1348 91039.2828 487203.9579 185824.0143 0 116768.6187 290163.5622 121377.6998 0 72848.75591 15266.25129 50623.04119 45726.77605 325009.2516 600797.7612 159047.9566 400964.0311 705067.2519 1093992.609 1044235.138 378472.7636 274894.4789 174738.4659 325045.0152 144123.1885 295865.9622 163119.9887 251054.2233 456692.6798 482981.5693 444411.407 107316.1362 747468.4602 149460.3147 108207.8855 333490.8971 288223.7577 170552.4583 277932.0417 625255.0217 155846.2825 192132.5907 188341.3192 522974.5865 560352.5188 169896.0132 125686.5727 152605.8367 132239.3257 585637.689 252118.7741 84669.11338 122588.8469 71935.94956 612623.1323 107895.7064 128031.9852 156899.5857 718367.0685 78839.87071 157252.1214 511442.72 116229.602 103483.1449 174138.0204 308347.1894 126499.5561 166446.4306 0 308477.9644 167919.1754 422670.3255 394625.0428 0 207943.7722 530500.5992 197551.7968 357881.7595 87025.38169 169895.1256 398546.1726 178778.8109 520366.1949 150216.7943 209940.1477 308568.9499 888178.8865 150228.7312 1224957.037 324914.2413 382458.1872 235431.7356 763055.2686 200243.1635 258271.2158 97284.72521 98717.01721 134402.0306 637602.3257 904762.65 0 181801.2269 C06423;C07185 Octanoic acid;Caprylic acid;Octylic acid;Valproic acid M+H;M+H Multiple InChIKey=WWZKQHOCKIZLMA-UHFFFAOYSA-N;InChIKey=NIJJYAXOARWZEE-UHFFFAOYSA-N 145.1224 24.3 3;3 145.1336_13 1537487.614 223810.494 1166286.257 161962.833 165698.6647 170644.3767 154597.3601 153546.957 163578.8821 154430.2157 139854.7218 306529.1673 111741.2948 179904.7923 169063.7884 169391.9435 137930.0689 132023.0846 141463.8705 111051.2489 116353.6764 495647.1629 1233546.944 112993.5364 119921.5011 124130.7808 149126.2548 161806.806 160504.5361 136068.2868 143178.6344 120484.751 131807.8286 889643.035 129803.4371 10996267.38 101641.5152 134891.5669 136941.0032 130165.3278 1025380.616 144037.5499 168346.9074 127006.2595 130776.5934 126631.1429 113094.3598 95494.35655 103153.674 0 0 48601.2642 0 0 20521.16465 73993.90792 50730.69073 0 29378.97148 0 0 5920835.531 0 5694897.068 171589.2671 97438.73228 147971.0905 110308.4064 99337.35262 70589.26891 56449.66539 5162856.761 0 76109.46627 91268.05107 5522346.49 207186.9126 72909.21787 99584.99875 91384.60985 71740.32813 2338432.161 88548.56636 52445.72274 0 114131.4023 63018.56157 0 28208.10057 32770.73289 51159.94402 36966.84894 0 116842.9624 64193.06463 20721.26272 0 59307.15823 55886.14072 49221.71508 22227.73604 55984.72208 41379.60885 47541.7584 76512.4566 72273.05088 3160655.067 88763.43072 112440.0656 143687.5043 103049.9877 111363.4105 119805.9669 112434.7699 112594.8628 90176.56596 63997.51256 82430.59692 58907.94447 55442.52461 80447.56367 76145.017 2077607.687 53309.58252 200666.3067 127364.9572 109357.5651 781457.5582 733023.5597 88337.7385 601963.3115 52216.42933 47681.89058 4854073.808 9630779.294 75207.67938 83898.7259 73200.20447 83227.395 59432.21806 79781.12111 117261.1828 44705.3039 80463.85811 67411.19758 385888.677 343803.1762 404024.3334 295582.6401 368156.4159 363128.7709 510811.9502 359895.3783 508938.2647 507150.2422 530076.802 517459.4066 670663.9619 515462.6776 501188.0906 470597.0199 538057.4876 540211.5251 601225.4554 230836.9138 344214.359 507214.1001 333104.6341 416063.8923 531383.5536 509735.7102 546606.6647 266988.2983 452885.0065 339753.648 389344.7936 173324.268 376950.1222 373249.4764 235735.2855 1345396.355 286497.6793 527108.1863 568143.9248 2648453.547 538787.9602 391751.1479 455557.6951 343480.7714 485014.8979 242027.6293 - - - - - 145.1336 13 4 145.1417_11.1 200172.0071 179497.5134 158986.4404 166245.9317 173997.9759 148912.2702 158938.076 167349.4029 150974.2468 107438.9356 133259.9069 151866.4421 188405.466 214137.8541 247465.2296 195282.6243 209569.4579 237026.6721 159945.3276 125311.6052 167281.4382 93974.55065 119579.4096 155229.0383 0 182329.5016 174504.7836 187785.6384 172686.538 274735.35 198617.7291 160686.8297 190892.6671 169475.9077 161551.2791 173744.9539 192800.5141 138076.4886 163360.4882 166847.1771 126448.8041 159715.4696 190623.4812 179910.1378 173818.2641 139178.9416 100620.5782 127441.6737 129246.0463 108614.6743 149016.5956 112182.9521 156806.3449 153992.0306 137541.6071 192534.2888 207743.9427 194215.2078 212219.5759 127095.1962 86765.92299 171938.0246 164549.2245 311930.4551 232239.7686 180435.0808 183924.3192 185147.1931 129840.0581 136026.0105 148539.3765 120071.1279 159334.3278 147912.6004 121797.2123 139646.4842 203013.9346 218032.7009 216016.4502 188494.9702 235943.3295 245151.5273 193627.6318 214193.6438 173899.7359 138727.4113 141712.5871 162522.7478 149325.5097 168677.1696 155896.22 174370.9897 141192.3331 176887.8943 170474.4107 149750.3199 125897.4616 138242.9386 131937.8483 121282.9678 144870.2773 150257.8806 149686.7074 109191.3178 153308.5245 143490.2867 140188.274 153743.9548 133663.0245 181763.4028 211097.79 208334.4247 239440.2385 239215.003 205790.2787 240164.4515 237118.3198 204206.1097 183783.002 108146.3604 201350.6198 160553.6628 136121.8142 145284.6504 0 205603.7732 215235.1294 179791.934 181713.0162 196760.9292 169032.8961 167176.1133 186420.4008 137015.9879 124572.3839 119368.2779 112197.9675 97422.66835 99345.25461 105610.8628 180499.6022 206477.2658 153909.0272 158114.8022 180649.6338 219965.4763 148103.6259 177430.9547 174624.947 182261.4404 177611.4946 196823.0302 188686.58 181735.4441 151445.3513 186777.0227 227642.5912 270186.4871 245191.7703 220801.5153 180155.025 160916.7556 190745.2564 125167.5856 171628.3307 99388.04076 159506.808 125500.0221 186831.879 157098.6826 89520.14283 170220.4662 100004.6542 130851.2962 195444.8506 0 133768.4054 0 0 69516.66176 0 135001.6323 161621.2087 149027.1573 74081.89256 172771.8084 89035.80965 0 138094.5944 0 155250.4046 - - - - - 145.1417 11.1 4 145.17_10.1 0 124268.4046 0 0 140195.1955 155313.0254 0 0 0 184428.2811 163894.2242 131538.6066 0 295713.083 269399.4019 150603.8274 0 243296.6436 289413.4461 270549.9243 0 386986.8526 270161.7736 267052.9914 305515.3001 0 215632.7176 207200.793 236697.2346 312397.9161 356569.9178 258887.1439 248948.6411 278863.9165 255744.6668 252376.7723 307430.6412 543155.9561 584370.897 374581.8422 714263.9674 538862.9566 368387.4314 277436.1168 269997.8166 346527.3184 273347.5459 272630.1635 296064.7152 345312.8601 248533.9907 392232.4047 414095.2232 707405.5825 388150.03 364109.1612 451491.8399 509155.3011 1146956.286 599013.2748 272933.5127 368000.7768 443264.3752 1067166.733 978508.8424 314046.0116 585192.3883 516310.0728 168023.8646 169489.1817 158687.1228 208144.6777 238920.9095 158086.7544 121644.2596 231267.0286 180680.5981 200150.4355 118280.8244 137377.6364 295422.1776 251925.8437 373932.5999 300473.3732 324056.2897 514675.555 542286.6236 221851.2393 92016.1752 108377.0317 122869.4946 108687.9951 412675.636 239293.2817 32929.20712 55819.64202 78061.03878 174979.8155 192508.5561 175091.372 167101.6576 218477.775 546109.3856 404060.1444 337283.5575 282637.8893 489132.3755 1234173.999 603153.7077 434136.9115 367791.8024 292752.4714 438629.0459 335207.4721 265538.7357 281448.9617 456481.8676 348400.2574 271701.1925 531538.9721 291523.0809 268211.932 248508.0287 511464.4743 197647.3402 922167.8622 286184.2515 625429.8392 218492.9013 190313.3511 179864.8558 204433.757 265375.3716 235261.5451 779250.3711 193105.2889 155697.558 205007.8003 203498.195 288611.6453 428884.6801 150651.4226 111358.5759 92950.61884 77130.01625 255738.006 184774.6023 256852.1152 253420.2696 235443.7044 202312.335 519691.3927 296107.6794 431255.4486 526529.7851 369143.6181 653741.594 636928.762 477394.1643 211396.4603 491649.8969 812705.0283 718424.1464 508926.86 756875.9952 432279.0669 246759.94 286382.3333 296963.938 241619.4694 283040.9787 199019.6315 230801.4206 303707.9474 123949.1057 343284.6087 176077.7395 245074.6675 286334.6552 109537.6898 99720.87967 153847.1258 679749.4757 352381.3832 74475.84657 67523.61063 235992.9748 0 0 0 0 - - - - - 145.17 10.1 4 145.2024_152.3 0 2022725.479 1964142.001 1246123.725 0 693244.4241 509152.8849 770185.6158 0 749652.0692 674444.7062 680249.3118 1119722.717 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851604.422 1190324.608 1339843.431 689978.3588 884278.815 851316.7544 816566.0151 576657.8974 1315688.64 899818.8324 2672724.485 1030894.103 1102589.15 1091173.639 1709268.606 2399175.677 1244751.643 1227515.133 2620365.009 1194133.426 1571375.2 777560.2828 1577692.28 921429.5474 1239132.591 1353734.376 561858.3545 691286.8731 1468819.972 1983122.491 1408615.71 1131501.639 1571011.823 1473367.488 654894.1204 997187.5348 691484.3673 1176767.818 1319640.806 1091149.711 1131544.327 1155487.309 1089996.626 1008529.382 1310027.467 764505.8148 1207009.645 1321449.87 775585.6836 1310803.075 873700.0992 959754.8944 1345998.053 690387.5687 939697.5262 1051085.236 1576650.386 0 750331.9482 551662.5164 1059139.097 2713695.887 1030361.388 571496.979 2710254.707 1213918.168 972618.6961 1347135.818 1107711.163 897975.1158 1616304.853 909908.3944 923767.7835 2204477.028 2129591.092 2069610.738 1339091.94 - - - - - 145.4761 150.1 4 145.5128_165.7 1097709.162 1772781.314 15555880.8 12094302.17 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2233668.102 4900377.551 2940670.009 3534528.724 9439353.656 8969341.699 15979412.46 15759177.76 2650361.771 673541.4105 14339447.87 14614302.92 1063999.88 610956.5579 10434472.24 863029.6291 2643513.833 1259947.091 1500424.939 2529056.212 3783606.186 1421325.034 3866687.035 1537907.254 6129943.114 3943934.975 1401908.621 1262958.724 0 3975803.462 3092106.404 4383671.807 670071.1684 657975.953 1529690.014 2700155.019 6900891.869 8781767.967 1600359.441 2863078.213 9086907.798 6504580.774 5445285.472 2586465.642 5599820.787 0 5270865.398 1677720.329 1600656.904 2320612.38 8612564.453 2509579.429 8951350.248 7768218.226 14096761.2 11194169 1519348.664 648897.0354 14059790.36 14084067.85 0 123137.423 8583171.794 692660.5213 531824.9444 540017.2861 2271831.692 2815803.178 2177662.074 5055195.978 1651887.453 2531220.612 7424718.8 5378077.063 9934250.354 4627087.29 3178605.284 4974661.316 3936392.577 264605.161 209696.5139 4639788.852 4761237.962 1995646.156 462531.7205 4771661.763 6130673.691 9912643.392 5331750.975 2287135.452 6961060.682 5738516.466 1555206.326 5779473.384 3108634.927 3443570.617 2394231.439 5063139.883 5774491.24 15179393.35 14163744.16 1235384.077 390932.9535 - - - - - 145.5128 165.7 4 145.5586_113.9 0 0 0 732862.3321 3670692.885 3766741.052 821630.6629 1493467.927 1980309.116 2521721.053 1625536.046 1519613.148 1159555.674 1769223.857 1637366.333 2344575.086 1070154.258 310284.4388 986124.818 1113671.416 1745153.824 3570303.559 1186365.517 1363977.503 4457245.617 4827197.631 956730.2435 1515550.608 2183376.678 819081.1175 1330358.794 1184072.96 2122518.858 1626952.605 2455075.802 2462982.729 2555834.19 1968972.475 958508.3051 1605889.273 1585510.634 3403224.933 3526869.022 2491918.062 5153819.102 5237924.647 625073.0166 533326.1328 777801.7834 790804.3775 1175817.027 1245123.363 1252680.927 1251348.103 1753702.24 1128070.775 852259.5287 1661115.524 1339018.26 1217536.732 1892336.932 1460575.814 1677395.17 1832629.868 1295612.862 1144495.134 1531696.824 1824820.629 2246441.902 1880674.982 1194855.651 1948818.898 1368970.102 1347468.743 1666104.439 3062359.978 1626322.101 1149583.67 1468967.573 1388288.713 1038014.957 1589059.125 3272962.984 3531981.799 1598496.38 2939609.594 2023035.5 2003081.412 2111703.964 4642019.89 2047997.379 3061384.217 6492097.358 6405402.962 1728214.992 1997551.922 941795.7447 114844.8764 321029.6625 448738.6982 663806.4467 596257.2691 1417648.087 733753.7816 2373968.773 1492355.823 1434357.63 1908496.275 1993770.879 2112210.886 2241489.785 1102423.176 3893588.205 2349352.99 909509.6318 1618707.8 947911.8579 2086014.161 2057472.384 1784848.862 636149.1264 547153.3093 2139734.487 1845965.767 2962282.931 3364950.606 1808758.608 2790016.386 4078108.389 3460882.244 4193692.92 2544692.581 3352948.359 1742224.55 4359544.002 2023556.244 1919146.431 2767760.172 3117812.806 3976660.264 4804948.697 4380466.845 419446.948 388217.7985 223408.197 335876.4444 195157.588 318384.1302 520798.8717 534877.3725 2588938.234 567334.4918 686550.0651 732050.6158 2296532.916 3200312.26 1982905.382 2718290.184 1532852.524 2238138.896 3579882.816 4027810.159 3375796.039 2843597.042 2084749.27 3107366.138 1788964.261 613064.9248 527743.2358 3563059.495 3780417.491 2709005.689 838474.7903 2920256.535 3864753.798 4492952.641 3546568.427 1927571.073 3826263.014 2858423.26 3128429.412 2602044.524 2081578.509 1882088.482 2746803.384 3022336.591 2877359.223 257397.3485 332644.3219 432055.5868 276747.8787 C05253 2-Amino-4-oxo-6-(123-trihydroxypropyl)-diquinoid-78-dihydroxypterin M+2H Unique InChIKey=KQZRTOGFDRQBSR-UHFFFAOYSA-N 145.5586 113.9 4 145.5766_107.7 682276.9435 821522.5343 510051.1823 736504.9092 573540.6547 489163.8849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136583.0786 0 698369.2936 612728.3524 679785.2979 511776.5759 459519.0342 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 743460.4609 521474.4 0 3678314.67 387958.0503 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860619.7006 394829.3047 458725.9083 587022.541 636627.8028 397965.6067 363997.4583 421758.6116 410876.6902 447732.9954 545941.4245 390581.5024 447170.5064 170721.2623 71554.34243 162924.5075 145356.7471 140628.2373 161957.3237 369939.458 592498.6307 1400347.137 571522.1249 727283.0333 863410.2822 495705.0642 471548.6598 443468.6377 394355.3855 728781.5934 458297.7841 634252.1802 444949.7727 536131.7095 433373.5622 431305.5343 426941.0983 372926.9389 481691.1909 355981.1967 382245.6698 681218.0646 570701.6613 751804.9945 933469.6389 627102.6912 483985.7453 337891.6994 838905.3754 1080402.686 639938.7007 487601.6427 482583.9501 785207.4634 653460.2218 470504.6356 750986.0139 454759.0021 669707.4763 557989.8521 441464.3783 325611.8107 227443.1429 117429.4729 302585.5028 108960.2612 181648.8628 420906.9702 503260.3399 718850.9955 395559.2384 452076.3738 506201.8826 572616.8074 775794.8687 492617.1632 811273.4112 409287.8414 580000.4937 402028.0354 1466585.046 1207711.39 689992.5033 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2995533.255 0 3611112.847 6934888.397 2258158.028 3413254.557 3288084.206 1464237.905 0 5346829.42 1809606.107 2061473.981 2119764.782 4372355.137 2863499.998 446859.1872 106945.4595 0 0 0 0 1876590.932 4003131.196 0 3321244.625 4887102.461 5588884.392 5792876.579 4771906.647 2109860.226 2358350.646 3801407.864 6165751.293 4184835.87 3575712.656 2476692.481 1000010.086 1966172.744 2370802.046 3032727.127 2223510.761 3718408.207 2548551.368 4007320.771 2483409.453 3241785.415 6039544.406 2771780.615 2837430.227 2586962.772 2974445.961 2199542.724 5662621.548 5067571.167 1981732.193 2273955.886 1939498.122 1965871.112 4472166.464 177438.9171 4108151.292 3089610.631 2439979.519 0 394855.449 0 0 0 0 2928885.36 3081033.796 4750336.411 3492912.415 4315463.363 6858155.629 2613672.768 5574259.079 7187019.37 3468643.922 1302284.24 1387139.625 2752941.984 1445187.267 1466738.521 4024006.303 4182060.817 4987436.587 1915107.466 2117647.9 5262167.986 2917112.178 3988585.637 2880708.249 0 4383150.066 4812148.432 4532389.634 2122320.19 2463150.475 4764049.271 2328260.798 3841153.664 3298893.961 1002216.854 3856369.677 4180086.278 3500136.73 5174396.588 0 0 820395.1156 1515270.742 - - - - - 145.9856 278.6 4 145.9932_152.4 235144.6803 972904.8294 1719888.578 1445977.449 1302971.384 520966.478 0 1463415.356 1066191.165 237551.0857 873573.961 878894.8782 1645917.447 873587.0873 1336296.627 1670421.947 904137.195 834126.8596 600581.1942 1172200.446 1139553.236 428611.3929 634129.106 938802.034 1171536.495 1479791.943 885091.9151 1458430.949 1092131.799 1437707.653 1030296.99 1129342.66 1444463.631 1336381.59 944936.3033 1221121.859 1227946.094 1171439.122 1282200.595 603312.1768 908572.2075 1499109.295 800521.6696 893045.2484 1134351.649 1000327.78 1947776.577 1647747.012 2127166.308 1462588.534 1133941.747 1077943.179 1126415.626 514417.9045 1502116.465 1259939.326 1394524.024 503164.7012 1211940.211 873962.328 1525028.242 1520767.463 1084810.075 1591513.049 1494216.156 1725904.857 1532589.943 1409156.107 1535457.913 1387622.347 876794.3182 939753.3303 506362.4834 526940.3863 287220.6506 1248637.751 1041426.336 872946.5054 1265931.121 1469850.806 1117909.261 1259059.427 1455415.811 1378222.091 1263022.374 1153728.9 1429109.165 785291.5313 371792.1775 710489.2513 1077461.852 1550716.44 705435.7239 777297.6753 1027930.807 1166386.105 1190239.346 1307695.123 1781889.095 1321422.11 560889.7269 633299.1731 1527202.614 1006191.381 1010063.582 904526.2302 1417783.177 1157701.006 952243.9773 688099.168 964602.9407 868881.9823 1388233.646 1197819.172 938581.9897 1275688.168 938900.5237 1439067.552 1295983.111 1266459.427 971541.8863 617404.4073 1241982.492 793632.719 1782251.722 928702.8774 921205.9273 1412638.741 788418.722 1886249.24 918718.474 1190381.14 1435933.908 1508114.527 1348189.221 1005219.434 912199.9324 1160492.929 972348.484 890540.7673 771810.4859 445191.5994 1437657.716 1118503.09 1270961.855 1460913.92 1986044.164 1448850.479 438335.475 795163.4787 919370.0575 1053182.901 722182.2701 1145476.337 1721231.601 1362016.19 1050635.5 1385898.451 1162061.791 1206154.439 1171822.45 1125607.471 1168923.193 1594144.5 1467429.495 1092549.829 1358012.7 214323.1028 542422.7539 1103828.592 1190761.935 1117875.258 986303.6112 831019.8167 1091556.278 921770.6008 1373580.917 1168919.748 1145597.355 995646.0913 1014567.919 1377098.613 1253434.029 1002093.191 899161.394 1101247.599 183161.2609 1584351.11 1716898.651 1801605.441 584726.8373 - - - - - 145.9932 152.4 4 146.0209_113.5 456436.7222 310729.1681 466115.7687 950997.6686 2873467.262 2071943.973 349032.8093 1847962.773 3083336.474 3551153.553 2535594.15 2479980.944 1971333.564 2295469.471 967887.8744 2234028.962 1731196.675 1076509.263 1550081.528 365813.7035 1361686.511 3064637.658 392601.0113 2027696.903 3243679.576 2991622.611 1106334.298 91310.37967 2394611.413 2016828.773 1716717.003 750313.1871 2389361.332 1977605.211 2807903.576 1987246.495 2192696.679 2332900.322 1529681.71 969375.0802 2312600.73 2811528.178 1304869.458 2320954.976 2819286.464 3169314.743 388637.1166 1049705.488 446027.1334 0 0 0 1005189.532 1029370.178 2200019.466 1625018.743 360078.0975 1833871.955 927329.864 1285798.904 0 1214498.879 2217170.279 4516968.315 1913654.542 846676.7471 1207904.738 1962393.176 1834463.524 1962092.92 1597600.865 1875592.257 448907.3442 403514.9712 1012895.26 2823081.649 1371579.377 648275.0112 1164179.32 1566791.581 3440942.796 3253142.878 1794695.953 3100811.115 1695456.755 3198284.976 2127658.535 1401570.516 1256229.402 2956245.557 866031.996 1827575.515 2278883.821 1659035.871 0 0 0 0 0 0 156703.5668 143694.5105 3176385.42 940267.7821 2737753.814 1479938.551 1620888.26 2210135.663 2415111.948 1096835.167 857728.0635 1067428.423 1933766.485 714236.1545 862040.7537 698388.917 1377987.368 1810669.877 2549869.715 1986284.666 99513.61641 108184.8677 1896620.228 1534665.174 3698337.587 4183925.17 1556390.108 1820904.681 3562104.481 2147450.759 2215585.37 2054695.747 3653291.581 1479159.369 3870315.502 1656281.046 1471484.2 1771144.978 2519109.262 2615384.083 1664585.953 1343807.564 0 0 0 0 0 0 508784.4272 503606.4383 2552973.325 880095.7643 804079.4299 1330698.827 2186949.012 2296403.915 1426489.592 1366769.598 2714800.269 1999394.515 2891553.949 3738536.473 2635912.784 2340643.3 1489360.864 2460007.603 1419190.646 393256.6386 603405.9695 2097436.152 1441925.254 1206566.575 737299.5827 2047013.106 2718521.659 3470987.905 2612086.669 1426312.701 3836401.218 2042824.26 2288086.248 2040514.522 1266655.722 1050369.129 913730.9435 1076104.511 1609528.718 0 720513.7466 457993.9698 0 - - - - - 146.0209 113.5 4 146.0299_115.1 0 1635336.621 1503649.869 1725801.9 9692441.155 9811430.716 3494776.567 5899637.706 6352544.948 9735744.625 9029006.411 7833771.305 8011210.363 8763997.733 5912558.664 13301085.59 9042445.132 3869027.788 6097478.728 5201382.933 7540814.906 11362098.84 5112769.694 4008500.014 9686725.3 9638279.204 5216701.07 7887803.994 9454992.649 8760498.376 8315358.039 6466474.249 8905173.931 4932767.06 7049686.354 7906260.841 6689652.282 6422773.47 3954478.989 4757477.369 4683210.542 10236751.12 12138110.51 10077041.19 11635618.81 9704213.753 1718145.926 1022443.78 1633258.669 2129356.293 1400548.162 1246024.71 3649628.727 4401576.979 8399452.964 5250499.81 6307394.848 6680895.352 5820899.081 6824882.975 2721382.121 4138364.167 6960873.918 4844241.031 5629872.761 3948674.624 4895606.545 6137348.727 5981682.573 6610639.015 5547172.189 7960647.273 4470556.769 4050575.256 6724439.58 10625237.81 8572852.46 6260901.012 8686468.987 11790903.08 7492612.072 7778425.721 13993130.65 12815009.44 6521281.887 10695254.9 8576735.637 7184750.253 6589149.649 12625884.84 5893437.474 8004241.135 10193848.81 10933281.44 1505384.46 1187400.059 1351722.077 1745103.764 1522942.675 1598084.087 3163455.2 3388114.388 8838590.184 4208912.489 7929678.428 5565668.283 5886943.598 6115806.574 6617511.949 7242207.39 9415339.306 5983414.957 14178778.71 8525096.622 5891145.308 7136376.731 5785305.991 6212055.588 6592489.055 5969921.137 2986003.603 2774948.022 6346487.451 5476707.151 9783088.332 10155865.07 5787283.552 8609932.583 15084633.39 14565818.48 13464417.35 7926302.029 8783852.971 5545865.663 9142514.224 5798322.218 5143316.42 5785937.702 6570989.405 6524265.641 7382875.322 7727814.521 1708367.2 1596454.937 1691571.443 1840155.818 1893993.765 1697947.208 3144190.042 2845081.464 7806035.384 2868983.898 3957569.809 3251141.408 6425048.495 9487455.857 6811181.021 9907839.662 6965020.839 8632771.425 10205287.91 10991844.65 9776402.053 8204202.28 5418336.533 8495135.209 5551051.079 2955121.667 2858908.351 11694034.43 12826471.9 9213790.643 4312901.188 9547125.689 10418739.03 11440184.21 8181164.317 5856505.185 7504337.657 7174103.078 8820087.598 7423697.228 6466431.854 5971355.414 8958817.002 8323875.328 6884385.448 1962413.363 1771404.774 1814191.833 1534274.128 - - - - - 146.0299 115.1 4 146.0447_46.8 0 0 0 0 2269006.68 1858852.841 473562.3474 677288.8726 814968.7914 734859.7417 1966472.794 4343121.376 3427259.399 481490.0576 1078107.851 751657.7913 560495.127 2079185.352 0 3448272.813 0 280857.5077 0 68007.29384 744025.042 965647.6524 1948990.419 0 2557356.119 0 924351.1499 2520840.699 111029.4024 0 0 4716822.071 745299.1484 73610.84259 0 0 0 0 0 0 194624.1987 347452.4243 0 0 0 145779.7666 0 45990.18368 261794.1992 733737.5001 1391114.857 0 0 1737459.094 0 1318948.06 0 0 4049803.522 0 0 0 0 0 268986.2671 1391564.541 0 2517656.33 0 0 49641.70932 0 783199.8589 0 649501.6913 0 0 0 3257386.804 0 0 281400.3042 1116691.108 230475.9934 364164.0019 0 0 0 0 744662.7498 0 46290.35634 75045.97703 148296.5745 106608.6422 271833.6467 0 349020.0924 2233820.112 1588048.1 1197321.814 0 546973.1724 0 0 2255027.246 540792.8132 0 0 0 0 0 857190.1413 0 0 1128057.911 404279.9605 416556.3861 0 0 1174853.832 0 0 0 0 3195266.267 0 665998.608 0 0 224989.6708 0 107539.8024 0 0 0 0 0 101419.5117 0 106212.3871 44415.27164 0 0 1012755.962 0 4069869.314 0 0 0 2324645.489 0 0 0 0 230407.3748 2216519.117 3279161.352 0 0 0 0 0 0 559551.6912 0 0 0 0 0 0 0 0 0 0 0 279667.5384 0 0 931352.9702 592813.1754 1396082.749 1351419.769 0 6933.913834 0 291573.8115 C00940;C05572 2-Oxoglutaramate;2-Oxoglutaramic acid;alpha-Ketoglutaramate;2-Ketoglutaramate;4-Oxoglutaramate;4-Ketoglutaramate M+H;M+H Multiple InChIKey=COJBGNAUUSNXHX-UHFFFAOYSA-N;NA 146.0447 46.8 3;3 146.0529_11.2 507111.2282 0 91541.4928 90041.28907 0 0 63272.16955 81274.00026 97648.12016 93205.73653 107801.6136 106235.5073 66249.04038 144724.2265 65216.70373 66951.25033 101460.6434 168913.5278 121388.179 153527.946 71087.14623 82309.81623 130424.6039 145410.4725 98663.87884 117263.7444 132402.294 154669.9837 168951.3911 155913.1266 166502.1499 205135.5681 150137.0353 205681.2084 166600.5943 172807.9175 120748.5969 77653.86335 136003.1923 209047.1498 133216.8658 178354.3733 232366.8241 209212.7248 232326.7095 152729.7475 111042.2992 107948.564 223767.1569 209687.8104 171432.3155 400174.3799 244243.5785 263864.242 363946.0793 420660.4458 167928.6582 226650.7949 223238.5453 215080.8649 121307.5303 215861.0296 254789.2852 117192.3555 101755.4225 150596.3865 164139.8089 81234.39316 101588.1464 137424.0795 100575.3491 93377.4495 88905.32762 47462.90312 160494.9267 140100.04 36798.82342 144043.3683 122401.6805 33605.49531 33188.21914 36723.41207 81958.34217 181226.1938 59639.78031 44242.1527 147488.0676 34897.08615 70406.23664 205060.7524 57800.65732 99958.3471 75864.1906 60069.85355 128689.6164 60545.17361 175781.951 27527.68652 24639.66062 46838.71882 81609.57317 48973.30239 78921.10767 110867.0624 106096.9579 54052.42003 96993.0328 270555.0911 288734.9417 100611.0832 293773.8418 246583.9161 104538.1468 105938.6332 247138.3071 188186.5358 200732.3688 28994.35364 107162.4679 112835.1759 80858.67625 34076.52578 92876.59046 255567.6977 186350.7838 264371.7731 109613.1918 132128.6449 187435.1298 158339.5289 194877.4092 182483.7919 170281.5898 196548.7275 182061.7624 244050.7209 148304.4916 207070.4478 115029.8312 187265.6053 34859.4949 137369.9053 149636.761 57613.96228 196969.4843 55045.47888 98122.50635 116652.5963 65993.91143 76110.98976 100841.1603 99364.56422 37005.92985 87561.48068 128589.4399 207359.7291 129153.2739 133416.3202 123071.5094 102893.3697 151850.6054 204037.4533 130556.8386 45723.6317 273070.2183 151821.2881 143696.7376 87680.84388 79624.87486 219322.2253 299460.4797 312111.4084 246467.4066 129695.6436 181567.3308 228478.6393 285087.6844 175879.2554 112055.5424 240984.0287 244829.042 238439.1843 278637.8834 195799.8219 177680.1739 126677.011 81155.13204 82662.35422 107175.7863 62639.17726 71436.45457 C03414 N2-Malonyl-D-tryptophan M+2H Unique NA 146.0529 11.2 4 146.053_259.5 0 0 315305.9252 149867.8982 0 0 190871.9189 796026.2608 294396.7682 364629.562 635494.7454 1017896.477 462339.6384 702462.9129 860323.8622 804640.3495 458892.7754 739920.4029 1036468.413 661960.1532 540995.2233 851361.6675 747774.5625 1269248.434 1016101.144 1009140.194 1296963.341 623423.5639 1152246.827 768600.7118 1026914.935 1037759.708 838080.4451 1214695.755 923134.0484 790804.6711 726112.1989 1085770.567 1104585.535 1381664.747 1306975.407 752093.8826 872301.8062 1223197.315 1332173.779 1480550.813 1117183.698 737216.5167 1490189.053 2127424.84 1003372.999 1620836.257 1318683.655 1482815.174 1947893.562 1409363.388 1051707.475 854328.9244 1037198.549 2007913.066 689739.5426 1154473.241 1468985.153 1082907.59 780109.6805 724129.5996 553515.6326 546498.0587 535590.9615 524952.9233 811405.9655 653105.3311 658576.8351 572391.9407 742081.2039 659071.9692 605593.9479 597993.3672 526704.1202 641046.0948 658046.8784 637365.5072 554248.2679 796620.499 545156.2997 649182.0733 511582.1258 310662.9582 537268.7044 673778.8128 586821.5636 562881.0129 682166.4391 795073.3409 889264.7172 740470.9299 421979.9898 603950.0818 1061492.501 907291.1999 508453.7298 716143.4211 852436.4623 1084189.864 759128.4879 735096.77 460857.2962 533523.8717 645077.8048 756553.534 700567.5052 705231.7486 487192.4757 687569.6535 272983.8633 463677.0817 1074418.369 686257.5157 1119831.313 1079675.363 430494.1689 538982.5961 836003.8577 459289.2181 1384462.366 1417907.439 826790.455 727119.0786 888918.6042 684066.4721 705160.6541 1147569.276 730625.8148 1204438.654 1120922.17 1009320.248 765299.9347 1412556.245 1330967.31 556846.8662 835149.835 725911.8052 1327925.799 739230.4708 1186107.382 506257.8963 1094131.697 801264.672 1197052.489 447551.8593 885613.6491 986600.974 1253116.128 418862.941 498883.0926 793422.7515 880883.3331 640515.8559 805645.7476 1014844.303 651405.6357 960481.094 713306.2505 715538.7975 702978.265 1163608.174 518856.0489 569224.4154 639026.5159 723949.8273 545773.6851 946177.4945 671613.0909 888474.8706 1063940.272 1475816.555 1291595.691 876401.728 551195.1669 1553824.447 878652.2491 896252.6278 715776.6404 971426.886 781483.5785 899957.3767 958601.7584 926191.9982 1082771.248 1447045.918 1280300.031 C03414;C14213 N2-Malonyl-D-tryptophan;Aurin M+2H;M+2H Multiple NA;NA 146.053 259.5 4;4 146.0601_41.1 51857861.46 81956979.54 69290813.62 70083278.64 6609024.077 8161407.088 6121971.83 7915773.896 5393591.278 4222587.097 13435736.65 5994355.302 44270275.38 13050447.33 12660444.75 15415340.35 11707448.4 10046030.74 5105415.463 10231883.81 19747697.23 7556425.762 7043080.669 4539345.649 7195710.553 6500543.697 18012171.02 19229526.74 7538915.489 7854009.386 4137376.275 19626929.53 8415416.846 7821348.904 29616958.61 5118111.426 16576001.25 11049244.01 7022905.893 14278002.04 6264174.799 8834734.513 4978828.066 9673242.16 5063977.42 5424047.345 68894595.88 67968186 88241384.66 84823813.39 78122065.91 74695207.19 10344386.32 10507340.44 5185618.64 8990926.962 7205879.176 5745947.493 23689529.88 14300687.04 10953695.18 7703463.981 1789098.772 5307160.124 4578970.498 4780983.503 7661107.44 7656228.598 8879567.214 6342062.64 7165434.822 6174031.215 5791244.249 6811794.546 7127110.733 2785028.586 5498125.433 12670689.5 16693505.76 22648188.97 13273906.77 9069811.805 28174342.77 9864589.425 41564550.28 64647192.01 9754226.459 10556258.3 16489118.06 13252662.91 19205436.34 10725042.72 6395714.785 7409420.833 64507526.47 61265546.96 71930778.99 72616783.29 69978731.6 69524734.62 3820791.647 4219845.976 2665784.726 3949744.257 39993856.4 1019772.648 4238935.033 11779204.76 4508061.237 776650.6588 16444213.58 6795240.436 7766601.092 7516727.242 12133890.63 3879068.016 4266906.906 9001631.377 3790981.303 7966202.23 2807058.118 5484670.83 4747940.32 44342979.1 20905924.71 17226702.48 10016869.75 21554762.93 16691979.5 37223601.95 5069204.993 6825734.663 40772193.83 47342142.79 41000693.75 3195955.451 6243999.351 5036021.704 23240631.7 7748476.464 4074888.607 2569674.742 63229050.8 62263729.13 75605185.19 70265852.52 62839007.03 63267226.88 7287830.199 6084356.254 23390049.77 4225103.772 3719043.153 25813819.62 11443609.99 9430805.29 12892012.18 3164445.134 19387723.79 5525297.692 17571203.86 8133060.024 8692255.76 37803342.74 1352852.136 2166739.272 43404794.04 5162444.149 5218442.004 13331702 25306599.78 4664825.787 2787176.215 4180834.872 16736541.94 29292208.05 2659266.454 3845543.127 3376997.31 6676710.868 5987763.943 5278674.704 9046194.069 3647852.235 8520891.732 6582743.159 5951508.95 62470026.36 62409898.28 72144441.1 79488496.58 C05834;C16472;C16473;C19567 3-Methyldioxyindole;3-Hydroxy-3-methyloxindole;3-Fluorocatechol;4-Fluorocatechol;4-Oxo-1-(3-pyridyl)-1-butanone;gamma-Oxo-3-pyridinebutanal;4-Oxo-4-(pyridin-3-yl)butanal;3-Succinoylsemialdehyde-pyridine M+H-H2O;M+NH4;M+NH4;M+H-H2O Multiple InChIKey=XCHBYBKNFIOSBB-UHFFFAOYSA-N;NA;NA;NA 146.0601 41.1 4;4;4;4 146.0603_113.2 6509041.073 6756511.125 6284755.671 6433154.419 50902450.38 42500622.24 7847587.434 16637583.35 19308145.06 44750908.1 37247136.22 21925012.21 36274275.52 35383663.87 12494911.81 47125025.67 30287724.4 12534084.57 19302885.96 19022410.64 38176724.93 67602220.81 24639211.78 17035827.63 76143903.16 51118512.8 18668778.29 27124130.57 41469949.22 26403223.26 29052225.32 32211555.22 48152640.48 26322208.06 42896144.46 25279243.05 46283901.48 43270472.9 22541973.48 26038276.88 26246100.95 65204941.52 63693435.62 45398743.33 93585715.02 86036101 13153406.47 12271285.68 13803522.32 12318680.48 17902033.51 16105037.84 20490467.95 18639665.19 23037815.83 13120842.52 17446055 20598594.9 20348824.66 31601610.41 11847702.79 15362017.86 34967287.96 24843490.26 29460169.6 17757073.92 18464315.94 30657059.27 23154079.08 25267684.23 22261901.66 32938833.67 20772111.23 21504003.97 29919565.53 51160378.73 28262523.68 18880228.51 26261039.43 35154880.68 22497009.63 30304118.94 50324937.22 58109362.27 34421546.88 52317900.44 35011596.28 33260327.45 36471325.71 90195292.12 35580536.04 48987695.82 107697663.9 106721821.7 31010632.74 29300532.9 16043906.21 0 8165608.243 4585024.076 10172515.79 10376282.66 35576220.72 9804892.47 32865324.53 23847692.74 22920660.12 29607304.27 32358615.61 27888220.79 36938990.33 16468773.76 67811680.16 35112975.41 10796564.39 26342003.86 18300020.05 31834057.13 35637424.08 27816033.09 9420101.994 8588049.353 38081983.67 29014782.71 46299773.83 60249842.52 27515653.18 52614610.43 67021314.53 54766890.32 69566253.71 40077032.69 56493331.59 30925372.53 75169066.56 32610509.18 33448934.44 46700405.87 55278241.15 69225600.62 76762322.28 71044118.91 5729879.898 5011880.807 3085028.996 3999460.414 6427105.316 6206752.178 7854524.25 8784414.5 44086313.39 7775317.473 11810369.47 10310868.5 40490183.53 50702632.93 33197869.15 44460931.67 23351129.44 33295484.48 61210318.58 67687433.72 56329819.98 50208136.14 34703347.01 52124634.72 28021288.49 9522833.601 8698063.769 61822630.48 59264894.56 44802233.46 12605299.19 45419531.61 67121448.91 72266201.99 61063698.33 30163744.73 46692459.92 49376743.38 55410502.18 42766775.17 35692937.28 31276462.93 45550197.44 49610198.45 45793920.26 6806435 3721025.005 5934957.724 6967406.995 C02796;C06324;C06338;C06343;C06415;C08493;C19434 3-Methyleneoxindole;Isocarbostyril;1(2H)-Isoquinolinone;Isoquinolin-1(2H)-one;Quinolin-2-ol;2-Quinolone;2-Hydroxyquinoline;2-Quinolinol;4-Hydroxyquinoline;Quinolin-4-ol;2(1H)-Quinolinone;Quinolin-2(1H)-one;Indole-3-carboxaldehyde;Indole-3-carbaldehyde;8-Hydroxyquinoline;Oxyquinoline M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;InChIKey=OLNJUISKUQQNIM-UHFFFAOYSA-N;NA 146.0603 113.2 2;2;2;2;2;2;2 146.0635_31.9 1657516.562 0 4649456.137 0 4101735.423 3694058.622 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5188594.626 3824336.173 3595046.618 6100423.82 0 3396874.338 0 0 0 0 0 0 0 0 0 0 0 0 2372852.402 0 0 3160907.171 3040779.362 1208783.276 1620479.424 0 0 1271740.966 1414978.664 4428700.203 4640909.461 0 0 0 0 0 0 462614.892 0 0 1374799.444 0 0 0 0 0 0 0 1358501.411 4146106.37 4234155.452 0 888408.1215 0 362724.2636 995589.4985 0 0 6513976.632 0 3821734.567 0 0 0 0 0 0 0 0 3820538.18 4062641.856 2830084.437 184942.0985 0 0 1179467.077 2028951.451 3086929.384 2990086.931 964514.1303 0 1213951.108 966367.1487 1251343.671 0 0 0 1330652.528 0 4916657.536 2148439.09 1287204.612 0 0 1593589.33 0 0 3027319.852 3046078.464 0 0 0 0 2228729.744 11423560.73 0 10946037.34 0 0 0 0 0 0 0 0 0 0 2824437.936 2966266.97 995032.0022 1157351.058 0 2318215.167 821001.8024 640325.765 3614223.045 3553540.779 0 0 0 0 896867.3561 0 0 0 0 0 4034310.512 0 0 0 0 0 1332515.415 3659766.598 3271904.221 0 0 873949.4313 1620178.979 5873095.588 596124.177 0 1431593.952 10739226.54 1964908.764 4032039.389 1986553.755 671615.385 4071542.13 5069504.761 1807822.028 3274003.554 3573619.357 857813.5145 989250.6671 0 1470147.22 C04421 N-Succinyl-LL-26-diaminoheptanedioate;N-Succinyl-LL-26-diaminopimelate;N-Succinyl-L-26-diaminoheptanedioate;N-Succinyl-L-26-diaminopimelate M+2H Unique InChIKey=GLXUWZBUPATPBR-MLWJPKLSSA-N 146.0635 31.9 4 146.0686_157.6 0 0 0 0 2536950.433 2583022.476 653780.5385 654590.7787 916974.885 1137351.175 1269828.102 755439.3638 3434678.473 950664.4483 431144.7205 609390.1162 1314712.431 191960.9165 659942.6702 614250.7598 915913.4385 852479.7138 577421.7817 824463.028 1859609.317 2137569.28 479758.0678 748906.9353 1099635.133 1261340.783 1744395.184 612636.1276 551964.8753 740392.5019 681598.7846 348362.79 1480968.505 902669.68 320462.1376 868708.4417 284990.4713 739809.2779 486237.5968 1120573.249 949450.9488 2135700.784 0 0 0 0 0 0 1113262.778 0 1582969.541 0 0 1225997.089 439069.423 652142.8355 0 1840518.329 785215.2413 0 1511812.132 0 0 0 139344.2827 1778992.332 0 1594411.273 0 0 1365585.539 469702.0393 818240.295 0 1413827.12 754669.9044 0 0 1336979.062 872845.9097 0 1839159.593 2832285.232 360434.5154 553149.5853 579412.2491 316909.8569 917633.8953 1237265.182 737942.3236 0 0 0 0 0 0 0 0 1182298.204 2112549.942 824120.1522 0 0 208903.0188 389129.2601 1385948.205 867662.9615 690739.7862 2646067.704 1504436.19 495933.743 211609.5094 917712.9878 856413.7821 802707.1864 686623.1895 0 0 1528448.916 941358.2275 885737.9017 1568292.588 1037015.119 0 1921612.899 248028.99 996522.0219 254666.3801 615082.6693 0 1875803.062 735315.3435 645367.9725 107638.8112 716525.5822 470013.8667 964832.9876 1208981.434 0 0 0 224932.731 0 0 0 0 1633130.804 0 0 0 1394738.578 869729.3495 550690.8346 0 0 988161.4961 1597065.976 1569650.931 793393.1578 1701970.942 496518.598 1583246.728 874842.6957 0 0 1395067.122 998660.6144 83754.79043 0 796552.0762 1021961.719 1293219.552 1388957.431 0 0 2118057.94 1344622.889 1147089.987 846782.0419 359069.6811 1148143.47 610229.4573 613330.7275 0 0 0 0 C03406;C07837;C08734;C19261;C19262 N-(L-Arginino)succinate;2-(Nomega-L-Arginino)succinate;L-Argininosuccinate;L-Argininosuccinic acid;L-Arginosuccinic acid;Fomepizole;4-Methylpyrazole;Ammelide;24-Dihydroxy-6-amino-135-triazine;2-Methylimidazole;4-Methylimidazole M+2H;M+ACN+Na;M+NH4;M+ACN+Na;M+ACN+Na Multiple InChIKey=KDZOASGQNOPSCU-WDSKDSINSA-N;InChIKey=RIKMMFOAQPJVMX-UHFFFAOYSA-N;NA;NA;NA 146.0686 157.6 4;4;4;4;4 146.0812_265.4 1450751.356 1026289.426 1226597.729 932782.5815 796841.6548 679094.3611 601992.2514 782685.399 706664.8948 621763.4906 1123803.298 591177.931 557466.3525 1111798.402 1532527.32 1317641.912 706635.7013 1184372.915 1037733.575 719460.617 599335.6411 1094629.722 693345.4236 626252.6446 679831.7142 1045733.467 778509.5695 1338017.255 1216005.684 867159.5951 891887.0846 1067587.562 555470.4985 734299.5965 564932.0894 480491.7115 1026928.504 1072844.708 1381124.233 902506.5889 1408668.753 672988.8688 1540412.75 1421216.185 1138944.618 1042593.862 1109688.665 838768.1743 1483433.068 1357860.613 1313333.061 573727.8991 481202.656 940047.8183 2191798.539 1039091.871 1181244.508 1670586.396 1471275.387 945368.4124 1395276.508 914493.5101 1269152.917 536644.7425 1302587.4 733202.61 789404.6281 549925.2975 787307.6607 790742.0217 994150.3644 585646.0156 787653.2793 698234.6678 963310.8827 683434.9653 924984.7873 1763394.645 1559413.85 935257.8166 968389.9732 945906.5184 1060978.186 592805.9733 612889.7761 565070.6187 528332.7229 939088.9593 836638.8099 665971.9245 663414.4901 717162.4731 1142357.409 1033252.492 1333529.208 456737.7978 682727.2701 420956.2509 908253.1866 698141.2987 867480.3586 684185.563 937428.0875 998616.5129 838701.2136 865360.6442 903386.6696 704513.6101 1054161.501 1650931.224 1050907.192 994759.6719 363666.6622 1308083.431 1137035.36 1008417.167 988771.3719 761894.664 600260.7447 846880.4072 527963.7486 454639.9937 767019.5612 782079.2852 645117.1192 918667.4048 854653.168 1028188.949 1096430.87 1101221.582 945912.6395 770452.5305 1239194.135 788374.3672 1202067.102 846853.3592 903497.7091 499336.927 567912.6782 1182176.451 654554.7598 1586642.947 1648252.041 1414480.567 2207538.123 1076923.652 656116.2288 527246.3526 341726.5069 987112.5125 1249779.107 1276522.83 711200.2783 943998.6326 751647.8055 1347379.749 1062964.266 1365583.263 1234395.713 678082.6929 731120.6907 917872.4212 648640.5389 766109.988 739704.4843 662342.9485 897713.512 815927.9299 1298197.798 752410.7164 1871268.707 1361409.22 192510.1318 813349.7932 940596.566 1022815.208 1196143.124 698307.5026 1144627.113 663175.944 882995.3988 754731.8763 832285.8832 1862021.377 1424550.208 1128955.709 959472.3345 606869.0753 899635.7825 944625.5584 794511.3335 C02946;C03239;C03656;C04076;C05825 4-Acetamidobutanoate;N4-Acetylaminobutanoate;6-Amino-2-oxohexanoate;2-Oxo-6-aminocaproate;(S)-5-Amino-3-oxohexanoic acid;(S)-5-Amino-3-oxohexanoate;L-2-Aminoadipate 6-semialdehyde;2-Aminoadipate 6-semialdehyde;L-Allysine;Allysine;(S)-2-Amino-6-oxohexanoate;2-Amino-5-oxohexanoate M+H;M+H;M+H;M+H;M+H Multiple InChIKey=UZTFMUBKZQVKLK-UHFFFAOYSA-N;InChIKey=GWENQMVPLJAMAE-UHFFFAOYSA-N;InChIKey=FAASBXNEOGMQHS-BYPYZUCNSA-N;InChIKey=GFXYTQPNNXGICT-YFKPBYRVSA-N;NA 146.0812 265.4 3;3;3;3;3 146.0925_17.6 3234518.452 0 0 0 0 3351190.465 238015.6385 0 5468787.606 0 0 0 1274562.353 0 0 0 0 0 0 0 0 0 0 0 3130922.072 2419370.523 3233776.293 0 0 4041434.395 0 0 0 0 0 2946503.619 0 0 0 0 609933.023 0 0 1060623.822 2122831.96 3905104.004 19130.71242 0 0 273904.0215 194322.0685 159474.3914 215681.7567 245164.9284 3124997.432 191701.5092 186496.7176 183333.7575 148080.2194 5235832.933 139957.3623 164294.6172 159081.6833 3044896.253 1635391.078 225255.8175 215046.6594 271715.629 133226.2076 3370047.29 2683139.434 443932.2254 335839.7892 538366.3112 1999204.761 344627.8074 124527.1281 243978.0355 108305.2143 313609.5041 112110.1613 117625.6119 121454.9857 4234814.337 143236.1931 122872.9939 114817.154 386536.0882 131307.1364 116508.2415 143863.7745 134138.7685 731231.7127 553477.1178 102514.8053 110935.7949 103505.6574 395526.6164 392841.5775 393037.5332 475741.319 542434.408 399260.0185 404377.1353 405975.7333 379579.8278 385724.8215 395207.2976 386398.8647 11444375.36 382933.7884 378767.9476 366075.8056 383196.5472 381284.1974 384454.004 378300.3259 398774.1374 398431.8829 395352.7057 440094.9668 403011.4575 400987.7691 389503.8724 379105.5259 385070.8192 1384320.144 394094.1355 375397.2863 378159.8168 1655797.218 376782.5597 387538.3028 1307170.59 900056.9637 476907.033 372010.5922 391172.3909 1127384.098 382305.8393 672127.2655 1040217.198 367602.4789 361529.1872 374868.4285 298537.5214 264092.8814 236689.2599 258449.3753 367696.8987 276614.6242 277121.4586 284971.5632 316300.8399 684504.5478 261038.2096 1936010.819 2065167.568 242912.7518 250756.4255 1780830.276 259707.8197 258984.3448 258193.9484 248686.8854 265277.7725 289722.3817 317321.3414 414355.0008 293159.2894 299739.2936 283845.3539 285887.5628 302910.1233 281180.9566 263905.1799 287647.6164 275666.0682 477988.2356 268847.7192 294963.5554 271588.0814 275317.9964 10469822.91 346214.5173 1385634.926 612841.1435 298170.1569 253250.8062 270628.2713 2177483.429 C01035 4-Guanidinobutanoate;4-Guanidinobutyric acid M+H Unique InChIKey=TUHVEAJXIMEOSA-UHFFFAOYSA-N 146.0925 17.6 3 146.1062_62 1845121.146 934040.3224 1075471.34 1097459.785 3262616.529 3675643.759 61528.56479 0 3866305.249 615191.0194 0 0 0 0 0 0 0 3076391.663 0 0 0 0 0 0 2440536.348 425120.1333 0 0 1904237.507 0 0 0 3088299.546 0 0 2465102.409 0 0 0 0 0 0 0 0 884692.9976 3807802.304 1473708.644 1575085.09 934396.2053 1003291.551 2058407.496 2016640.351 2884299.041 1726615.227 4380694.882 0 940188.0139 0 0 0 0 0 0 0 0 5543687.332 3059759.88 0 2018050.965 338108.2676 371342.0591 2043865.325 2327563.723 503187.7026 0 1304468.984 2002116.215 0 0 1611162.28 1711021.018 0 468479.6435 286416.2487 0 1603804.733 1789971.606 0 1562763.228 0 0 0 2083068.327 1350048.928 2355732.526 2709929.491 1605669.757 1081509.47 2458748.725 2363875.722 166431.9803 811909.1534 1299813.132 4133373.548 0 0 0 0 2580587.07 3128531.775 1694817.573 0 0 0 0 0 0 0 0 0 127827.8249 171647.6764 0 0 1710295.219 0 0 0 0 7142778.179 0 2812601.384 0 0 0 0 0 0 0 0 1755556.269 305124.4603 2978377.78 2849726.188 1487915.579 1560512.185 3292355.522 3621384.9 291789.1362 315733.3058 206906.3328 0 725941.1968 0 0 0 0 0 0 2109375.94 232118.5221 6094954.557 0 0 0 0 0 282103.2541 744348.3884 0 0 0 0 0 0 0 0 76952.94288 0 0 0 0 0 1592263.597 0 3215502.268 805963.465 3947066.01 4110840.917 1835433.594 4897576.142 C16573;C16574 3-Hydroxyropivacaine;4-Hydroxyropivacaine M+2H;M+2H Multiple NA;NA 146.1062 62 4;4 146.1087_61.9 760042.2578 621444.9411 667560.6184 2052863.137 296343.877 414229.8639 0 0 2037054.202 2112107.574 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1429804.46 0 0 474913.4373 0 0 0 0 0 0 0 0 0 223984.1988 617438.6846 724979.838 1048765.206 1975769.216 1036216.357 1612577.508 126891.8955 209273.3027 544557.0505 111156.0989 885977.507 0 0 0 0 21214.99953 0 0 0 1069520.888 1724361.724 0 1653971.459 200420.528 662484.8907 1713179.623 720371.3243 124968.0772 0 788701.202 2794847.336 0 0 171957.1544 0 31888.85723 0 52153.40612 0 2512285.348 1344038.648 0 912357.5261 0 83466.69797 0 616924.724 938907.7007 1615368.649 1776780.464 784545.3593 653170.6104 1558889.187 1506894.116 1400529.431 521181.1129 497053.7196 0 0 0 0 0 0 2770220.686 905669.2059 0 0 0 0 0 0 0 0 0 2104088.725 1374671.191 0 0 1081419.598 0 0 0 0 0 1701580.447 714164.6192 0 0 0 0 0 0 0 0 840810.5809 0 2174888.602 1775401.826 787516.1498 548408.5535 2088305.854 2208147.462 93847.72147 112325.1181 0 0 0 0 0 0 0 0 0 1014208.082 55998.87603 0 0 0 0 0 0 51114.3621 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 500901.0364 0 645001.467 137143.111 2050737.547 2076652.428 1299474.85 2680073.071 C04114;C10172 (E)-4-(Trimethylammonio)but-2-enoate;Crotono-betaine;Crotonobetaine;Stachydrine;Proline betaine M_[+3];M_[+3] Multiple NA;InChIKey=CMUNUTVVOOHQPW-LURJTMIESA-N 146.1087 61.9 2;2 146.1176_46.2 122797488.9 124811499.8 100439764.6 98630061.58 7136662.318 7791162.425 3586354.21 15244813.96 14751685.71 7215891.669 13951011.88 14019344.79 10469620.66 6321972.012 3011566.239 7428223.409 7046576.906 4209150.015 4138352.828 1894333.661 6309974.664 6426770.032 5283077.24 5553041.86 9520151.553 7124372.607 6726046.962 10319566.46 7006017.472 4488645.216 9288138.779 4669262.934 16879437.91 7197620.856 7485022.319 7031993.904 13033700.94 3221354.198 4247552.493 15737252.54 7732198.334 4628126.501 4153953.243 1904945.961 7506512.114 8298441.98 87258815.61 80988325.12 103586934.4 124959270.6 102956119.8 99344918.84 6953935.892 6506498.114 6132843.774 3171918.15 6581797.904 10675285.44 4344899.234 6834740.803 8342456.723 7418384.711 30293011.48 4059836.898 3565044.882 5429290.337 11698589.2 9472092.622 16488922.13 5419753.86 12216574.45 5369596.978 7530915.744 6125692.301 7835056.596 18599851.43 8975809.536 6816779.706 15342803.56 4139359.111 8163465.128 2429619.142 16934823.83 7045113.125 5864772.759 16396772.08 0 6792970.62 4296263.759 4410159.963 9952531.636 6396864.782 14082635.08 13955845.6 98534374.94 103329969.8 121070448.4 115712932.3 108614014 111654233.6 7342942.887 7184435.848 11602283.37 13042350.01 5478314.471 10104338.81 9488319.881 6183503.496 7844238.275 52107498.06 19874735.48 1785946.322 6835614.168 3233192.185 5578557.241 2668368.47 2287571.26 5444483.949 4251066.006 10089008.2 7846681.019 6175112.843 3889182.224 3873472.076 6707015.088 10198931.19 4625824.063 13263398.18 6512158.585 22692861.01 7799681.619 5828960.078 8086579.524 4520237.154 8414907.491 2093213.692 7094909.991 2114775.65 6579052.782 4229040.058 14192673.64 15604953.27 100430083.1 92357425.39 113373253.5 63846554 70914827.76 65435862.44 5680827.236 5681574.257 25373927.52 4964014.064 19015231.89 7931178.246 13883517.29 8202264.464 4362273.916 9248248.347 2978980.485 7716893.365 25495743.61 10628026.92 13831851.21 4240585.345 5253177.942 11129509.56 8756617.662 5631022.853 5771477.022 12925297.48 6506402.368 6758302.095 6940508.094 6126751.621 23397826.59 6661058.699 5874759.174 5882396.683 4745592.784 5652523.235 13434028.62 9525369.519 6849540.372 32054757.41 10268827.69 9863216.372 10443601.51 69595685.95 67208314.6 72578310.88 205348954.1 C07546 Succinylcholine;Suxamethonium M+2H Unique InChIKey=AXOIZCJOOAYSMI-UHFFFAOYSA-N 146.1176 46.2 4 146.154_12.1 0 0 0 0 4091260.23 3858897.355 0 0 0 0 0 0 0 146503.4068 0 0 0 0 0 49625.71569 0 312401.4819 79489.97013 94584.81754 4385142.64 4172585.248 0 0 95636.49016 60276.77534 156069.925 110626.8848 126246.854 131848.7159 97426.2174 127910.0428 156024.4543 219018.7996 246748.399 207733.2287 332919.5562 231480.633 198785.8916 196320.5995 3878555.773 4135803.599 283527.3197 321478.3455 302063.1308 437585.0603 389921.3209 399578.3564 5454536.516 5583159.575 464471.7379 493553.7547 553653.0859 511504.1424 570781.3731 631496.6824 510822.3006 509264.0978 569046.7377 366723.0043 535953.5259 352711.1228 390718.5092 461839.2419 392645.9577 405361.3844 391108.9131 362698.1588 4841759.082 4703091.655 359208.4124 401931.0175 405566.4829 406625.4193 362722.3884 353834.5577 392587.2606 422165.8138 510339.0735 464251.2826 417533.1805 540426.4485 488049.5379 397899.0055 354310.2771 347521.891 430082.7538 396445.5701 5051398.11 5291900.202 334565.8745 364952.8777 335682.1429 234599.1392 249519.9797 189187.1669 5056016.068 5122564.214 324038.2254 245817.9627 402151.9605 312586.878 350580.1227 590712.0204 513252.8789 437428.3847 730770.8082 390743.9588 589810.5767 452953.1263 383097.4826 441525.2885 562337.8487 548648.3201 540294.3538 510838.7435 5252895.197 4709932.207 424069.8263 430770.411 301739.799 474831.3198 520995.2299 494116.485 415867.2027 455803.6574 450125.7375 403512.2075 428100.6095 415185.4262 565008.7522 497329.5771 495566.362 499704.7748 480011.4988 527405.9861 5546325.781 5298304.598 312050.934 274497.7583 245006.8837 394538.3971 406248.202 422783.0126 4978904.159 5002944.865 338028.7354 389217.4808 382859.0527 404130.4595 516232.9984 399390.1486 458486.7177 481697.9335 470841.0206 369433.8058 461039.8214 467751.1447 531481.7847 355779.3628 484682.6838 405088.477 418288.6139 4987641.101 4689627.068 393021.6908 464044.2595 455162.0736 340587.0397 395178.0661 357012.6385 386820.3939 391690.3473 339907.6236 365443.1185 345270.5159 338417.2916 309214.2871 374222.7791 379219.0318 263514.3618 5129311.798 5107327.171 279567.1919 0 261631.7589 250090.2293 C01545;C07288;C14272;C17145 1-Octanal;1-Caprylaldehyde;1-Octylaldehyde;1-Octaldehyde;Sulcatol;6-Methylhept-5-en-2-ol;6-Methyl-5-hepten-2-ol;1-Octen-3-ol;3-Octanone M+NH4;M+NH4;M+NH4;M+NH4 Multiple InChIKey=NUJGJRNETVAIRJ-UHFFFAOYSA-N;InChIKey=OHEFFKYYKJVVOX-UHFFFAOYNA-N;InChIKey=VSMOENVRRABVKN-UHFFFAOYNA-N;InChIKey=RHLVCLIPMVJYKS-UHFFFAOYSA-N 146.154 12.1 4;4;4;4 146.1652_102 268442.8552 521325.5911 0 0 485213.1904 662069.3263 325095.4845 206508.1598 445135.9815 748322.9083 414241.9369 0 471571.3561 278513.5647 506827.4074 448286.6207 648138.0877 237589.8192 264662.4396 614019.7347 287760.146 0 160749.3431 0 470169.7376 975245.9705 1281795.61 0 450281.5471 0 100272.7997 2198656.084 1044328.334 0 615238.8645 1084725.265 0 0 0 566889.9095 408886.7875 2014722.434 887404.6198 1013959.787 549676.8039 480480.2015 0 329197.9648 285045.9565 408829.0828 374528.5463 324995.4985 348521.6382 3076210.397 267315.9963 0 0 455557.7335 682585.8611 488130.9659 0 203168.9278 616129.2136 419363.7119 299913.1155 0 260476.6423 225617.204 0 0 0 836708.0113 423337.4105 238344.5462 549712.1208 236314.2896 161488.1149 0 884507.3337 366226.1849 480880.3979 0 1296918.478 1259253.487 0 0 1123577.019 350381.7329 243507.452 405643.6514 266490.9998 0 281064.8238 297011.2445 331350.5652 346577.5541 410350.3947 231651.3716 173517.0474 166399.7041 248431.1212 82348.20584 932110.3537 133355.1577 229115.759 146335.6351 0 0 1870970.731 0 0 0 331548.5682 529044.1886 1159962.544 343806.7615 1942174.251 522545.3674 0 138648.5649 267969.244 245444.3945 163206.2247 185922.2047 208020.627 324942.7062 1089738.013 587511.2071 763702.6285 399693.0366 353434.4519 115682.8231 191076.5553 980776.295 318909.0784 305605.5501 279094.5409 464269.2865 919046.751 536626.1467 499363.2297 512068.8726 387099.2561 335629.811 290521.8663 260290.0848 259446.2601 301598.0421 0 0 324717.7422 0 0 207281.4573 576367.6284 1050143.4 0 0 3031561.533 0 451098.5685 531134.2426 1315348.727 0 0 502841.4589 255985.2091 401405.2405 0 510139.4464 905974.3116 270123.3819 226263.4029 321922.7099 578101.3045 1163228.509 267293.2816 348446.2015 531974.2317 420049.1082 926742.8093 608906.9323 378661.6999 367935.8117 433730.5746 781631.2671 839370.2441 342442.4437 243371.9481 703629.5392 1880149.62 C00315 Spermidine;N-(3-Aminopropyl)-14-butane-diamine M+H Unique InChIKey=ATHGHQPFGPMSJY-UHFFFAOYSA-N 146.1652 102 1 146.1653_295.8 0 0 0 0 562047.7592 1360302.424 0 816599.4952 0 956611.9844 1085106.539 0 1167995.974 503193.2664 0 0 0 0 945375.6549 413805.2905 0 190719.3138 0 0 736475.6523 513236.8592 2193933.601 0 328677.9123 0 0 0 320365.2775 0 506101.5834 0 0 0 0 0 68552.70313 0 0 0 994414.3377 469058.5064 927532.6596 1139198.735 1168678.842 323030.0896 291021.7037 172510.3855 172084.0136 0 200741.857 0 0 0 182198.2234 0 0 303287.3597 6792575.657 279906.2564 391460.1091 0 225695.3211 261193.8257 0 0 0 0 0 189476.8811 400595.8532 305751.9564 200012.5262 0 220223.9069 273234.472 242950.6827 0 0 345865.0707 0 0 407145.8171 310025.389 366703.3096 349057.1669 235076.4579 0 252132.7663 257351.7811 259389.1301 258030.7913 310940.0781 753826.5251 271221.0461 206824.0519 0 0 0 0 385904.8612 0 0 0 0 0 0 0 0 0 703719.6188 0 0 1283302.415 0 883216.0705 531375.7622 904738.8614 0 0 0 392829.6081 0 0 318781.5681 990707.2365 1144979.513 0 813689.5369 218936.7777 932350.518 0 376953.7756 0 0 282920.0993 449234.8429 592225.0219 503003.0794 434602.6544 2411031.522 1273420.374 576306.893 160366.1535 0 0 496779.9238 0 6984054.992 467973.5472 0 0 0 0 490247.0809 194208.6575 287962.1852 296685.0109 0 0 0 241409.1481 0 0 0 469302.5306 0 0 0 258860.8576 200139.4824 129447.4127 0 0 0 0 0 76765.90713 539488.7535 78181.2176 1287681.009 1176709.006 1244466.711 894448.0889 826940.2785 2919156.108 483726.3541 C00315 Spermidine;N-(3-Aminopropyl)-14-butane-diamine M+H Unique InChIKey=ATHGHQPFGPMSJY-UHFFFAOYSA-N 146.1653 295.8 1 146.4746_149 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1320565.958 1691373.324 1167194.85 568305.997 2162597.89 0 0 1051805.668 0 0 0 0 0 0 1337752.272 1232851.921 0 0 0 0 0 1624848.194 0 0 1109918.979 1735536.74 730195.0625 851226.6242 989223.978 0 0 655754.8108 1056365.093 0 674529.4031 1090384.824 0 0 950610.3821 1071523.619 0 0 0 602716.1656 382609.6156 0 836338.8466 1003089.798 947147.0813 1039509.953 1507781.364 1124667.777 1779258.284 1117467.702 926417.6064 846322.8216 0 419282.538 0 0 0 938232.2436 1055001.439 0 0 0 0 0 772823.0042 785005.9273 1058148.491 0 551388.2819 1604332.016 636686.3974 998288.7772 1165349.012 0 985920.6782 939826.1463 0 364201.7153 1148382.315 1033754.286 930669.8917 0 2197078.459 0 0 0 1013153.559 1129863.596 642362.4339 1320864.486 0 991400.646 1052952.109 1163279.774 1240680.681 1083789.925 1368519.04 553021.2129 728134.6729 773840.8671 180166.9457 1228459.681 1015382.339 677166.8336 780033.2359 625326.8175 0 0 0 760420.3658 1354739.509 988921.2023 1589538.615 0 0 0 619709.2416 974793.4888 858217.9834 0 865997.8344 0 0 0 550753.8977 1926361.565 0 0 0 1239512.993 0 785561.2695 736516.1795 864904.7292 974269.6662 899387.8253 1210693.449 1542418.169 1641228.131 1705236.778 849789.6393 - - - - - 146.4746 149 4 146.4995_156.4 926218.0022 3113950.913 5342601.319 5658222.058 1190217.632 1065458.958 1238262.055 1565940.277 1171830.47 1168751.315 1383987.991 1785858.03 1725896.068 1092997.851 1126731.056 1257729.607 1887247.221 944899.5941 1332176.088 1407524.47 1278230.052 1341197.13 1208250.564 1181355.653 1576559.07 1552176.221 1521624.89 1640011.881 1517789.676 1452572.931 1642089.874 1482624.494 1519929.91 1580154.063 1517894.43 1500413.135 1676224.297 1337155.459 1271606.756 1126205.456 1322655.685 1407853.275 1397727.028 1527499.043 1772153.368 1565862.576 6363077.07 5715551.95 7068411.51 5287397.793 4963255.319 5190322.413 1120270.342 1449574.385 988585.3903 1213265.851 978225.0457 935378.6112 1034956.98 1003831.299 826918.6903 1562031.647 1513081.979 1794072.586 2966677.899 2487670.09 2114968.278 1609823.853 1587896.993 1905010.804 1726116.776 1859540.967 1502915.785 1084351.099 1606545.614 1583022.253 1225548.085 1110620.305 1620658.412 1408507.779 1358868.097 1302187.575 1567558.517 1745010.959 1200269.926 1987723.087 930405.1046 829912.1297 1357147.8 1402832.759 1305814.203 1272749.044 1222167.697 1439214.717 5891343.308 5827360.147 5425556.692 4117740.589 4729068.59 4592529.893 959295.7104 1172279.754 1207954.182 1132274.115 1602275.761 1361481.181 1056989.534 1508506.074 630100.9961 1206624.64 1290107.638 932966.8641 1200214.226 1277496.393 1098856.229 1472164.104 1032307.626 1020591.643 1006983.871 928280.9743 754401.7668 942558.8064 1372667.162 1626163.672 6266077.716 1323992.048 1129662.39 1513057.447 2574254.042 5421045.182 1411155.341 2040576.993 3119597.702 2282060.274 3526890.243 1074064.995 1155422.944 1440751.362 1739418.016 1423639.123 947233.1086 714785.0652 4947321.425 4421986.882 4844730.113 4925593.686 5867275.48 5299402.871 1259575.321 1206194.334 1273194.624 1116246.33 1021557.527 1011868.184 1318875.591 1499044.397 1442942.151 1275347.625 1591453.034 1586235.469 1367846.494 1535157.731 1019951.8 1416718.351 870243.1273 1688749.359 1268965.006 1417690.349 1187464.487 1439413.413 1596254.267 981590.6155 1113917.899 1105757.481 1228883.939 3742119.422 1392107.832 1303669.027 2607339.067 1611587.997 1380429.587 1596948.012 1179760.27 1215186.155 1244500.119 1488916.061 1336392.539 5526814.723 5684758.099 5947554.287 1466452.247 - - - - - 146.4995 156.4 4 146.5293_122 0 0 2255554.412 1711874.851 4290051.659 3869296.977 904574.7423 1191376.256 1942152.922 2854422.05 3285568.821 2403201.195 2626029.488 2449913.892 738330.1558 3151063.259 1451025.963 938130.225 2520700.804 1199393.635 1921743.953 2998308.18 0 925900.9516 4370537.238 4913457.82 991802.9346 2272990.882 1847360.846 747501.4351 1166005.312 1313710.218 3020950.494 1515507.422 2463587.456 1964454.27 1979953.078 1448738.212 664943.0257 413103.6628 631353.5252 2565938.572 3591002.608 2563795.453 5287785.238 5591438.611 3032587.047 2387373.472 362462.7019 0 1246519.649 1354394.705 0 0 1048913.519 0 0 0 0 0 0 0 2351991.101 0 0 0 0 1873395.93 0 0 1053723.732 0 0 0 0 3668168.411 0 0 0 0 1076685.264 0 3740913.044 2292124.822 2313581.411 2636848.516 2750544.637 1162335.59 0 3761092.067 0 2063785.073 4029171.081 3961642.735 1072776.549 1085398.19 0 0 1424820.88 1327474.184 0 287084.8847 5940579.767 1047287.949 1569452.304 1392040.807 1966727.58 1885911.269 2893397.367 886297.8599 2821628.893 0 4280024.381 2994935.628 0 0 1640887.953 2724516.661 1374131.476 2515050.183 430565.2212 0 1802033.487 1477369.48 1273904.701 4067723.112 0 2001118.704 3135706.661 882221.8748 3778759.356 2255313.694 1088436.528 0 1613953.9 1285722.699 774049.0516 855041.0927 3609146.011 1244414.665 3968444.569 3553956.513 1394358.552 1132035.888 0 0 1187983.32 1122627.213 0 0 4540934.374 0 0 0 1056629.776 1651375.545 1765969.042 3893505.132 983166.6123 1414863.322 3638595.063 2683794.713 5316382.529 3030694.483 2245826.151 2432710.897 1906089.626 0 0 3480218.783 2808702.376 1251679.904 0 3572890.428 3824208.957 2517888.715 3054726.394 1479375.027 2362665.718 2295637.809 1087102.374 2542244.597 1460840.226 1662128.44 1566988.763 2676299.47 2620338.982 1431604.006 1142322.358 0 0 - - - - - 146.5293 122 4 146.5352_111.7 0 0 0 0 1506527.928 985038.9271 0 231724.2917 0 1496627.825 0 0 115935.9184 0 0 2167136.43 0 0 0 0 1248882.989 2226492.307 0 0 1626311.788 1167731.957 0 0 1317754.977 1163705.708 0 0 1780186.975 0 0 970649.2315 0 0 0 0 0 1863173.204 2384633.542 1135837.274 2631173.964 2097217.505 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1093233.444 0 0 0 0 0 1655217.739 0 0 1567755.632 1153645.104 0 0 0 0 0 0 0 0 991880.3643 0 1159759.858 0 0 0 0 915118.3294 1447825.675 953353.4612 2494183.621 1221960.961 0 906044.246 854770.3257 0 1055864.795 1183844.651 0 0 1230418.096 0 1813060.597 2064396.512 1014297.27 1230887.749 4401282.305 2867376.426 2852541.764 1162353.097 1696820.372 920780.3815 2238160.48 822811.234 749063.8859 749287.1543 0 956811.7248 1027276.013 1261856.651 0 0 0 0 0 0 0 0 1252712.804 0 319733.2048 0 416067.1481 1903822.099 1491351.308 1479277.384 1061193.005 1096619.769 1713826.483 2496253.665 2111497.377 1429367.228 0 1436934.082 0 0 0 2326988.574 2934465.354 1371420.456 0 1495408.421 2198458.391 3481049.407 1645443.976 0 3004028.599 808968.7046 1754442.212 915470.5855 754217.6673 280587.0641 1113857.324 880600.4702 737484.665 0 0 0 0 C15433 1-(6-Oxo-6H-dibenzobdpyran-3-yl)-1H-pyrrole-25-dione M+2H Unique NA 146.5352 111.7 4 146.5607_113.7 0 0 0 0 6774529.202 6992350.455 634969.8926 1187372.698 2032138.562 3516462.638 3561996.256 2292321.772 2886130.91 2931981.406 1088664.413 3653064.544 2561071.438 1060396.395 2118149.69 1604388.556 3396408.76 6160902.103 2145195.655 1595569.071 8240549.024 8936160.861 1754241.498 2867158.482 3651251.303 2922610.408 2951441.762 2516211.249 4230404.742 2627110.371 3664771.658 4054944.919 3976806.586 3615843.565 1879032.768 2456831.202 2329090.557 6212336.048 5567259.548 4620490.245 10688760.86 10621240.54 1059714.295 1115882.216 1280624.706 1187768.975 2077621.61 2216389.206 2341721.437 2244738.851 2444792.014 1478351.909 2014334.287 1951671.618 2054678.563 2649333.884 1702525.31 1690087.906 3609358.823 2241399.232 3040503.095 1746513.579 1926851.958 3158948.753 2697916.913 2759757.668 2202779.913 3212967.545 2457733.171 2194981.282 2689988.366 5238236.11 2900647.391 2098582.52 2932704.661 3407351.097 2549055.691 3115760.127 4945014.57 5710036.075 3583943.143 5107599.622 3831534.709 3428525.174 3937088.525 8564014.35 3644036.139 4658246.374 12996322.25 13185360.71 3542817.784 3222917.999 1623625.347 0 472218.999 480294.2379 1388851.978 1277185.867 3610161.495 1075861.861 3421901.503 2517557.729 2193934.15 2678880.575 3020293.219 2897263.124 3475574.313 1759736.053 6379063.178 3789720.258 1565676.97 2699689.077 1919000.192 3170824.61 3695594.651 2581362.888 1119987.616 1109067.292 3832305.573 2956320.889 4754649.47 5714531.658 3124328.948 5184202.709 6753893.108 5222614.753 6955610.103 4170142.61 5321001.406 3153214.684 7921505.631 3540190.188 3339807.363 5309750.332 6231051.709 8040507.283 10347025.73 9835452.562 705871.8883 672413.5082 164907.0836 337017.7496 336427.4403 346162.2144 919064.7621 1064526.891 4153299.842 636699.2701 1162910.626 1022161.177 4343081.266 5490741.701 3096745.829 5077641.275 2391883.65 3258849.265 6406418.926 6948261.235 5459752.046 4904369.499 2997238.518 5625864.63 2758752.11 1194557.141 932999.4041 7925888.961 5961813.153 4513381.617 1354281.765 4516510.919 7316095.682 8455643.901 7479743.025 3019235.823 7350266.928 5492775.661 5866569.091 4337875.653 3768734.491 3392528.254 4878783.954 5803238.609 5681359.468 435879.7249 344146.4046 560286.335 492065.4184 - - - - - 146.5607 113.7 4 146.6006_78.8 598324.0486 249111.4261 404028.3812 362289.3818 598213.4334 700571.7937 210508.0623 507436.4693 992630.1546 698549.605 850614.3853 2032261.447 4474923.091 650686.1266 1288424.421 1228999.793 1004902.635 999251.2855 674967.1299 746008.884 714572.4321 670900.421 1466798.051 751307.9921 590700.6815 629636.933 1461160.1 660853.6432 1054608.311 2085834.039 871756.7755 647661.9994 957501.8647 1026222.04 698421.4224 1497307.3 1488407.764 1824621.389 790756.6762 1007399.889 1095950.406 1331926.415 574414.7897 820074.3185 638966.4241 602770.988 403729.7351 794245.4468 191553.8581 374789.6201 1453641.887 516256.9014 422117.1237 454179.1758 696801.2002 0 704550.996 742575.2916 0 1697521.998 796141.2816 943672.2772 1216273.476 1170943.281 860185.7236 1078197.743 0 946068.5029 894156.9416 1251558.059 740831.2051 493086.419 411071.0408 505671.8293 1064671.229 733887.5722 721672.1518 651015.2958 618040.1578 1105853.841 838279.8402 653531.1662 890280.7564 1545330.917 1950656.096 4767095.997 884544.1719 545178.8104 644155.5656 907655.5893 0 1017434.897 639035.6814 556389.9726 984062.8116 1852067.807 566574.9166 231328.4941 403537.1839 572244.946 1091265.037 204639.1015 0 1718072.497 3015632.913 526047.6997 975620.6047 0 0 853041.7636 1581257.218 1635804.384 0 0 945354.4063 638977.9122 606697.609 986862.4961 932511.348 1081946.092 268014.4652 176610.251 793466.273 936446.818 1979462.281 0 933900.6887 488853.7674 1994302.758 2323408.936 0 890448.9271 1273846.534 0 2035272.676 0 524192.0253 786809.3815 640365.8478 613326.5732 436327.7318 467084.6783 223898.7709 1327282.579 0 0 0 0 0 0 577797.8602 1689590.886 734847.0049 1062086.842 1002314.057 993843.8864 833318.7005 1645295.914 881417.5384 1521656.463 686246.0568 1419818.001 1205696.354 0 0 890953.4826 0 10644.32678 0 0 1003760.448 1682322.968 570686.9377 0 1934097.347 1769760.688 0 775257.8854 1888154.033 1638387.403 2264226.277 1607999.131 849387.6103 759034.0546 1307804.545 346161.6047 353665.5933 879373.1338 173323.653 0 556339.6803 - - - - - 146.6006 78.8 4 146.9351_95.6 937569.9662 1191797.733 848588.2541 1823737.145 1499207.66 1002081.648 1071251.029 1518617.483 1127814.528 0 1606720.384 924180.6931 1152813.036 1783905.376 700765.2751 2541543.349 3001884.865 1922908.702 1717126.838 1324796.576 195799.5935 462164.4765 0 866532.6653 275398.4592 0 0 561688.3516 877193.2595 869650.5603 835228.7375 894829.3925 0 0 2064191.183 0 0 0 166999.98 337759.9301 2221478.542 1431985.748 783276.1201 609297.8962 0 0 208090.8487 1664116.275 0 0 0 0 901119.9197 0 1683395.486 952200.4789 1255795.22 0 1152021.927 0 0 697139.6015 474444.7944 2737776.263 0 136242.9678 480692.0525 0 867256.5709 1180746.268 0 942976.9962 0 0 0 0 0 0 449730.7466 0 0 303424.0009 0 0 939715.5553 0 425281.4509 0 0 0 0 0 0 540836.4329 0 0 0 0 0 0 0 0 758969.1016 896976.4311 0 821074.4718 0 164157.0049 0 0 0 0 0 0 0 0 0 0 0 0 0 0 544265.597 0 0 0 0 793966.2637 1767568.887 0 0 0 485846.6157 620478.848 0 0 0 0 463129.9987 1664886.126 0 0 0 0 0 1758215.296 0 0 0 0 1552881.103 0 0 756834.832 807682.9903 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2596837.703 0 0 0 0 0 0 0 0 0 0 0 0 0 C18904 Methylselenopyruvate;beta-Methylselenopyruvate M+H-2H2O Unique NA 146.9351 95.6 4 146.9613_125.9 505380.7265 519576.6246 318139.243 574250.4475 678494.1482 500960.5957 346303.6927 339707.7316 800991.8734 437897.5268 568383.6938 707590.4264 483314.054 489115.0002 482201.0331 703572.2409 794965.9899 825337.8423 856787.4662 498904.4614 584362.3526 497987.4681 593374.2969 464852.9706 953873.1163 235084.7821 424975.935 888890.8534 696482.2801 505370.3292 635142.6311 765682.3063 404286.7811 698401.2204 574454.7169 868784.4569 654432.2037 723433.92 559393.0514 500938.5331 955306.4255 658243.2035 541764.7683 663134.0034 146060.8623 447440.2418 329909.9017 852318.5186 0 251318.0159 503132.906 669237.5177 699106.8866 247055.6969 488004.6514 559444.0043 1002599.354 798692.5611 1090767.114 310363.8437 328453.3237 707247.7398 1546215.744 1148447.255 453603.2654 610856.4977 606979.2218 666042.2465 781776.6659 353888.8238 353106.9931 486199.8138 290662.8866 284446.8299 358742.1296 556809.9398 540346.6171 290941.8122 339494.5839 525455.3444 486120.1208 575237.4861 411534.1513 732910.5747 624723.9246 832252.1369 626002.3686 447210.6257 387913.1358 348723.8762 389298.1168 421523.8829 576821.6997 599467.5241 299939.1559 518214.1836 826456.3561 381574.6228 553835.5505 391675.871 724471.9867 300655.6217 886560.6411 385602.4036 586215.126 824535.9542 1138001.695 730975.3207 342156.3412 461902.299 523248.9444 757943.3659 397161.73 561002.8861 561165.1701 894603.4017 312397.8789 449906.086 281556.4911 437215.727 323274.2086 317292.4131 458993.1626 537549.342 151713.6209 750331.7107 645704.7968 619551.888 1232208.161 1305667.88 492713.9554 235667.0845 354205.2036 559398.2156 1742341.224 567849.7832 280495.2448 350889.7379 466056.8513 807127.3849 294395.0942 763472.1702 518280.0817 476217.1494 270377.4791 652502.8842 309104.1365 288545.2144 536333.5362 389892.0182 1785483.705 382726.8968 376511.5954 638984.0016 725780.1641 1085802.101 599966.7981 822233.3881 547027.373 688313.4416 339912.7542 663057.9268 545144.7895 905338.6301 833646.6132 536891.7227 416473.6022 369813.3573 423087.2261 483243.6114 317528.4384 642820.0706 617139.478 402120.9515 586898.7456 459643.5929 356244.3081 531214.2068 639423.4606 424113.2993 343038.7993 156722.2298 479708.8761 464289.0157 899432.6891 563923.4679 489956.2306 433470.6991 185276.3626 568754.1725 313431.8377 - - - - - 146.9613 125.9 4 146.9614_10.7 295725.2528 372029.2428 450302.4021 374496.7691 330144.8441 444726.3413 301837.5088 339756.5417 191085.0544 335160.0556 428127.6262 344929.1707 351314.2046 409488.8117 334018.8445 325004.9116 278284.8682 231737.0084 226402.2156 192922.6468 337114.195 374301.3815 294594.5889 392712.3757 343950.1234 225973.2067 425386.3992 295912.4663 327901.183 350785.5243 290377.8034 237521.1134 255709.8246 381697.6318 339219.16 305825.5512 287932.69 417511.0406 293480.2733 399938.0244 360293.5953 376961.3948 436636.8738 292047.6948 254970.7269 367225.7672 218024.0175 202289.3848 189265.9196 244635.9859 247563.7368 250794.7474 194724.5357 223643.3751 309906.1835 354402.4227 359786.4451 306581.607 294997.3488 355545.7851 344218.9991 246507.6362 349790.1533 396281.1384 189576.0871 234078.6304 383626.5126 202906.2457 268238.4889 284241.9122 301358.1729 254398.3628 346061.7834 326705.5809 315615.0323 288924.8537 290437.5029 265975.9851 286728.377 326033.0343 349243.6885 430970.5402 456962.6241 388131.6125 345683.8699 400683.7139 342286.2986 445365.7577 313877.095 384416.8461 338579.4953 404383.8814 328802.1876 496980.6387 272376.9563 202989.526 270770.7412 153968.8021 181464.9309 251781.2596 220632.5429 135836.5124 307390.9295 265330.3634 306505.499 406207.8954 388719.5213 424924.3751 391015.5936 338041.6848 469770.0162 429172.3515 409625.314 343832.8189 276736.4415 305340.8516 331583.8647 288769.6373 313772.5996 290085.4648 193183.8213 218931.8592 249244.4188 381927.9849 281253.9292 385225.9526 356269.162 331255.7477 373257.7082 403733.0198 381908.9474 316261.2867 271806.4744 376417.9339 406807.0168 320229.6731 321979.2571 314317.5948 371590.2468 375996.8691 321114.7305 404669.5903 306029.9346 220264.1112 213857.8044 192094.7301 232246.4429 215128.7173 183736.228 236959.879 269798.7566 270835.1659 232491.5487 243893.3734 369561.1966 344570.5516 259947.3578 368938.293 377715.8113 314174.7962 350633.8325 448862.5983 321914.5826 335694.2856 290018.2159 318896.1673 266917.001 343858.5988 261425.0456 292746.1192 406548.3565 356780.8726 286582.7682 353998.3054 387434.518 425886.1405 390981.0568 346711.7 471966.0175 332249.1395 396306.8164 320177.2415 390912.727 363199.9095 423548.3784 436192.9245 437289.2877 321278.4539 218896.9975 155858.0964 222327.596 - - - - - 146.9614 10.7 4 146.9803_262.4 28131531.09 15270488.21 23660965.34 9045020.093 35072873.32 31471752.36 56029670.32 24525449.01 24795136.85 40928666.2 63458391.48 58581370.89 52820844.36 73725165.85 70042264.46 28089919.28 39450132.12 37055748.3 27973038.93 72117987.6 56987931.66 34916795.33 59725056.58 31880437.15 22884913.72 37765836.84 52018153.29 25693866.6 33259504.59 47929125.85 85925790.25 53576665.86 59497581.02 77899734.9 45638916.84 11733018.88 60691921.44 46831644.95 63226805.58 10981389.5 23092873.56 54545675.85 67770366.1 86094811.64 85190203.3 45755878.13 7417677.144 25588676.33 11691006.48 10376712.64 7983983.874 10291925.99 67461274.52 62023694.45 23499234.47 31852469.59 38905323.21 24484819.09 47794517.54 28070603.14 46847678.98 61910353.34 20627992.74 123313427.8 34880156.38 53788246.7 54570452.38 27020080.04 29757986.82 58852356.22 35950850.26 62262743.24 61540277.23 66494338.19 56022749.7 32689476.57 51323748.15 69755799.08 74942094.6 32078637.73 47910339.84 81841529.52 49094499.38 26781739.17 44654558.71 69364743.22 37185008.25 0 48383485.01 13649783.68 51819666.46 35494178.59 51258546.21 50545004.34 0 8869135.929 0 8812572.294 9969279.916 7236315.753 37485057.11 64078468.46 95152571.71 15592219.6 72924219.53 70295704.86 77989179.47 22434961.09 53204594.29 8964180.908 0 0 61357608.12 44787017.55 60720801.93 28465473.94 16687467.72 40549629.99 44805071.5 45366100.93 0 69874361.82 16387100.33 70893358.18 40521266.15 54609442.79 0 4241964.679 56656273.12 54057659.49 54809883.84 46782621.79 74415182.14 49098155.14 44018568.88 67414228.25 0 47566894.91 43257958.77 79442251.45 38828827.17 43248075.44 19935843.7 8002253.097 5602296.789 7629173.662 5462980.512 5537144.92 29624020.39 57307692.6 91979864.87 64458460.08 49753436.1 47300504.57 18750586.05 51607494.19 65834744.48 66999412.64 24458605.81 50169881.15 51438255.05 19206742.27 32832360 46605382.24 65960767.35 36754609.9 0 35420787.37 28190625.2 57812664.72 44623132.79 32833556.94 63549192.82 44954321.9 56674473.47 32279704.12 44189827.76 29017032.81 57116773.25 58088518.46 28485616.46 18614168.7 92653174.23 66861212.96 50633903.16 61622629.04 0 0 8802614.367 14101779.06 31944000.27 - - - - - 146.9803 262.4 4 147.0029_71 679224.9259 1368196.234 0 548630.2228 0 688851.5426 490177.0515 1480340.179 0 0 625944.1697 0 3992028.56 749888.527 828061.3886 816241.4782 1041161.267 947514.1457 1228377.862 714281.0255 0 1061595.864 0 0 705994.945 0 0 0 656242.5458 0 706573.0277 0 0 0 0 0 0 0 462620.0645 0 0 861556.6648 907029.1994 818599.6452 1096622.547 763040.9923 0 348943.6879 0 705897.2493 688989.5028 0 536832.3934 498929.9455 751414.271 511418.9577 705530.0065 1666232.939 1401101.198 0 1185459.163 0 0 0 787219.8494 470039.7217 931269.6414 842306.855 225587.8465 1069169.496 755356.8112 894242.9414 335263.0065 341886.3795 492583.9747 2769483.79 1036026.034 680262.7587 2203625.54 0 914567.5823 0 1617252.329 0 765501.3015 2116474.538 918189.1792 480679.3198 741582.8433 706560.8081 1220264.872 0 465688.3678 693073.3054 509552.9941 828597.9033 874387.2048 1137260.98 898832.0302 391460.4662 303090.5128 389018.8889 0 892675.1547 0 0 0 641073.4324 0 0 0 685964.3003 908928.8114 0 1088991.983 580106.1211 1114244.883 904658.1761 0 0 424353.3732 279153.3186 0 859882.4454 1443841.079 687662.7665 0 1346641.626 0 2264184.785 992056.2895 975227.2046 0 2961925.198 0 753810.2193 474458.3828 873068.869 930395.8371 1318044.854 853460.5226 0 569996.9762 375803.359 0 141558.5061 825118.0873 0 448209.402 484825.0209 1467908.667 284367.7417 0 706238.4401 531949.9172 0 3154097.594 0 977696.7057 0 748656.1471 0 1929948.327 0 0 0 660661.692 579775.9052 418548.8915 1038694.172 0 0 0 1196569.121 0 1650592.789 0 549776.242 1192288.432 0 0 0 1265243.922 286704.9897 994663.4252 672883.0799 516345.4227 876908.7283 474869.2197 118744.9515 1275514.274 C18424 Metam-sodium;Carbam M+NH4 Unique NA 147.0029 71 4 147.003_19.1 610825.6957 176707.1113 0 203407.4031 0 243733.5385 222625.7472 471950.7459 0 0 224527.5766 0 2135631.644 638685.6585 453220.725 221758.9928 389782.4288 839382.6398 234602.4357 236186.9711 0 188955.0474 0 0 280274.2015 0 0 0 261118.1554 0 556676.3754 0 0 0 0 0 0 0 227353.0412 0 0 731414.0624 305398.0838 256321.5984 342119.8365 233812.2962 0 190516.3662 0 104952.3301 111920.8051 0 140078.0481 146833.2824 94735.68233 101670.4105 167711.9708 127172.7402 103199.4515 0 126109.4706 0 0 0 126531.5505 110693.5293 624114.8053 103961.282 108708.3355 80026.95705 411797.0572 63796.69009 109275.1844 113103.7374 91484.57507 97681.43788 402246.2164 86430.37652 2303088.196 0 1625665.497 0 1455973.74 0 90632.26393 73623.37454 2181585.928 106120.2637 91256.00961 98181.28217 2882580.54 0 80769.38722 89643.00914 97676.54704 97367.44567 83719.87058 155563.7273 166642.2595 155738.5818 174182.5998 192608.9699 0 151696.2609 0 0 0 168270.0553 0 0 0 193732.1722 3306832.695 0 570940.7634 156123.5869 397489.2498 170330.2271 0 0 182393.5642 199228.3633 0 167976.309 135221.3882 196212.8773 0 175973.8719 0 182357.5716 294020.8816 204556.6661 0 2776902.721 0 156584.2926 155677.2782 163664.3917 175141.8615 193078.0351 199944.5005 0 177099.6285 191939.7391 0 70104.08555 71567.68997 0 115095.8407 84516.65102 799198.2596 79987.9201 0 89557.27518 1841052.516 0 1214416.771 0 90454.47659 0 2283902.609 0 154406.7936 88529.5223 0 0 74568.44734 110323.4591 82627.73437 1814463.985 0 0 0 91880.0035 0 339004.0853 0 81430.10592 1811527.257 0 0 0 113091.5583 91699.02198 899821.9418 333487.1523 226731.6305 85413.05915 74817.87772 68284.86435 80966.71618 C18424 Metam-sodium;Carbam M+NH4 Unique NA 147.003 19.1 4 147.01_78.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1792183.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1323920.13 1700802.899 1111430.687 902927.1698 771056.8546 768293.9695 1469063.917 1132468.131 1035683.634 1137640.57 941955.9109 1149896.224 1188695.832 958349.5827 1491249.021 2214132.343 1133203.35 5736995.178 1236856.705 1033485.447 1005179.821 1412119.924 842063.3344 1260134.012 998144.5927 924016.4181 687043.5619 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C19239 Ethyl methanesulfonate M+Na Unique NA 147.01 78.3 4 147.0195_110.6 0 0 0 568803.9012 0 0 489229.5433 1887099.386 0 0 1055155.803 0 0 1785000.424 0 0 0 0 0 328202.3044 0 1538441.63 0 0 0 0 0 0 0 0 0 0 0 0 1804417.867 0 0 0 1050654.328 0 0 0 0 0 0 1005892.73 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2734526.297 2435275.361 1411455.982 829299.583 1300020.053 1604919.892 0 0 0 0 515946.8639 620735.5299 2261360.879 0 0 0 0 0 0 0 0 1403891.626 1669799.27 1889251.311 887094.5788 602053.3572 2618562.357 741840.1464 1013795.086 1019730.64 1270740.036 0 0 0 0 0 0 0 0 2845248.083 513509.9574 0 1492468.269 659034.2619 713159.8394 0 0 0 0 0 0 0 0 571401.3757 1354639.018 0 1166901.569 0 0 764129.8264 763923.7343 0 2833624.594 922555.0802 1279113.523 3700799.446 0 2617002.408 1372342.224 1796069.853 662519.7034 1774358.726 1022115.674 764606.7379 1161048.14 1043401.154 1295317.124 869133.7368 0 0 0 0 741969.7075 0 0 0 820430.8767 1034108.255 706202.8191 0 1217839.238 0 0 0 0 5079946.131 0 1666850.502 2000201.093 1751307.513 1319872.746 0 1248041.232 674659.9729 0 585622.1189 1292934.806 0 0 0 0 0 1576037.509 852944.9947 1152451.438 1680874.419 1135108.664 0 1264131.462 924674.0391 1216906.997 0 1025746.061 0 0 0 839260.8388 0 C12837 3-Chloro-cis-12-dihydroxycyclohexa-35-diene M+H Unique NA 147.0195 110.6 3 147.0251_114.9 0 0 0 0 991561.6214 1838420.666 0 1099468.829 4071515.282 3156228.605 1847898.479 0 0 1124784.2 1197532.579 3526726.97 0 854606.1486 2108120.361 0 3058768.963 3383824.375 0 0 2406856.176 2525956.17 2874643.954 3145600.451 2425845.383 0 2034388.298 1751191.024 3718171.831 2948578.042 2636095.647 6293195.439 2364595.06 0 1068763.286 1586471.596 0 0 3718875.075 3603501.723 3291287.98 2640851.166 0 0 0 592844.3211 426643.9438 0 695054.1849 886690.6748 0 994847.3898 1313265.39 1758951.551 0 2272317.909 0 682452.3345 0 0 0 0 1700383.192 0 7621818.302 0 1347946.655 0 1061771.07 768460.9147 0 4795878.639 1714013.494 1406871.889 1318662.181 2875554.482 1497730.738 1674466.919 2701875.636 3574250.948 1641962.893 6110354.246 2149209.271 2259788.319 1069813.461 2567778.168 1005406.494 1423282.284 1993239.731 2207549.347 0 0 0 0 0 587058.2377 663765.3419 661252.1601 0 2318807.794 2709430.46 0 1614533.495 1578331.946 0 5507527.99 3374356.806 1426268.101 3185004.398 1940984.134 1420054.577 1769547.739 1051706.639 1523905.946 0 1264891.735 657690.6793 681005.0137 1481929.944 1407719.33 3425622.957 4597601.303 1352635.651 3672286.969 6907848.299 6474098.751 3443423.754 2728553.221 5568816.848 1556801.482 4121236.387 1506563.809 1102283.931 1667407.911 1870426.223 1594427.808 1582887.711 1441100.069 603566.5112 474314.7578 595874.8904 365214.2883 99809.02486 0 424063.0544 291786.3736 1877739.567 601583.9318 1207976.065 492093.8095 2789040.334 2979326.275 1812790.491 0 2201791.201 2587475.349 2492489.999 3892441.554 3303464.039 2558886.411 0 3052865.967 1993919.449 338131.2462 226771.0433 2950454.794 3976920.897 2493421.62 719408.8431 3160869.428 0 3666608.479 3844254.384 1956893.348 2877049.321 1586089.272 2913361.371 2288337.464 2093210.686 7265077.481 3859810.25 1982222.789 1318866.504 338283.8448 127548.6255 82968.04041 72891.40477 C02807 Acenaphthenequinone;Acenaphthoquinone;12-Diketoacenaphthene M+H-2H2O Unique NA 147.0251 114.9 4 147.0304_16.2 413961.5839 518162.26 2333224.841 5847686.462 768137.6363 681273.0415 0 0 574105.5795 558125.4161 575629.036 813527.0654 537709.6426 563346.9487 553319.8683 725004.2548 0 555893.5628 554323.0186 755324.5766 501593.11 593678.457 676190.1705 529036.1387 0 616998.8398 694252.5992 606048.9964 483076.454 716971.2478 0 472382.6013 652633.3086 393158.7026 551262.5777 509862.336 384132.4311 377366.6298 0 0 319786.6873 415686.3988 0 541502.6746 0 590976.7672 7704562.928 8136421.733 4532114.683 2419500.509 7453618.726 6901226.817 543123.022 532079.3156 376592.0315 493447.3099 518143.1365 482324.2376 567542.8448 373963.954 381574.3151 376622.1195 483883.8368 1037802.178 325173.8233 319804.4236 289940.5736 294068.7852 309183.1334 297011.0096 299210.2744 346000.8581 215900.0026 249107.8817 286931.0659 296610.3895 312088.1624 305181.6703 333137.4218 294146.0189 324399.1173 303937.4024 349003.0216 319995.8495 255384.8956 336517.4617 301972.2079 316367.2877 290960.0109 333050.0009 289748.674 257314.5532 300563.8777 304792.422 7429312.385 7350199.977 1629880.356 4371298.461 4465346.068 5956604.147 283186.1976 194824.7887 253578.5726 293988.5471 273223.9536 268439.8074 251737.5794 276836.3372 312938.9445 321742.6505 290466.2991 261047.2975 259891.5435 260559.3821 200490.802 265753.4886 238054.7194 283820.6269 292797.1217 279301.6672 265247.4765 234144.7839 274241.8941 217712.2667 269699.2695 274591.996 267398.55 278339.757 274703.8824 273772.4234 257645.4622 253986.4448 293157.4901 246203.1153 267162.9446 238451.1072 241329.5296 267831.4792 231698.2467 274603.4804 277295.7155 267807.1182 6355753.396 6746552.052 4917098.304 3612254.336 3073672.757 4597960.855 124583.3909 117975.5709 73451.38621 124353.7555 2311897.202 112612.9218 134846.5169 146273.1565 106676.8059 0 148348.1649 0 151700.261 99056.14472 136462.2546 146952.1145 0 0 147998.7378 84119.89742 115972.479 108715.7525 133606.7346 165651.2317 100154.7883 137355.9259 0 81500.85212 132515.9666 75840.17439 0 115706.7817 0 0 143149.245 71218.86615 90553.00388 113612.2916 92193.81908 6745381.945 6506303.751 4904253.406 98892.83003 C08369 Diallyl disulfide M+H Multiple InChIKey=PFRGXCVKLLPLIP-UHFFFAOYSA-N 147.0304 16.2 3 147.0304_244.9 929281.9688 1006025.951 1030188.243 1157379.665 1217775.544 1686323.048 1186066.705 1221433.275 1272539.197 0 1037127.463 1445511.717 2037329.424 1621253.705 1561489.009 1272611.834 1054243.716 1149359.315 1564965.147 1601824.696 1725953.252 1059775.532 1020967.125 1076089.216 1117359.215 1715508.459 1309288.602 1316831.708 2166829.33 1357146.98 1585882.031 250771.7216 1543307.65 1391979.097 1158024.142 1504759.407 1349166.627 1454961.665 663589.0953 1416287.969 1268369.208 1164323.158 1099598.011 943965.8269 1309177.985 487385.6473 1450498.754 555433.1127 1655518.731 1800310.685 1913769.624 1998324.655 1665718.98 1894793.555 1139433.272 2773516.962 1549290.964 1485298.166 1639141.714 1910928.474 1135584.273 1681345.928 2153032.562 1838788.535 973452.5853 1060712.124 945842.5699 968338.0171 806684.4193 1203029.218 1295254.233 1122697.939 649386.2349 940014.2903 1357510.53 780300.1323 398379.8979 631214.4529 1039778.251 612929.6848 849401.8956 891740.2614 1011830.522 966357.8027 1207500.73 870463.0725 942338.132 1128048.44 743983.0252 677876.1727 889130.3749 496404.2456 780555.5183 654052.5937 1023665.12 672775.611 539360.4557 933612.9937 0 2140132.709 1630780.724 1252069.416 1033817.644 0 967549.3006 1608604.857 1133657.769 0 1221578.652 1582167.177 1529816.347 1374597.308 618205.106 1746443.397 1259323.823 1404265.786 1330831.46 863341.4931 804630.1241 653771.8498 332939.6991 1425960.432 1643390.219 895145.9909 445162.5433 864791.1713 1430168.108 1509499.496 1688577.774 1134522.764 872525.596 999355.603 1143648.218 1192628.998 988529.935 1949605.883 966865.3652 1131771.984 1342564.23 0 0 0 868721.5439 1051363.563 1656112.198 1442073.96 1257288.908 1849652.605 1189771.28 1457005.582 1659891 956418.485 1141234.661 957673.5983 0 0 904052.6404 0 1330002.921 627163.0403 657339.8178 747485.8515 1229629.237 1067695.045 0 0 660769.0194 1478072.877 1554767.477 1119199.903 0 0 1328006.73 1066042.528 0 1796678.042 0 1046659.856 0 944451.4986 0 0 0 924907.9653 543250.3102 652679.4191 1279309.905 1456435.523 976569.4262 1372134.89 1292565.75 C08369 Diallyl disulfide M+H Multiple InChIKey=PFRGXCVKLLPLIP-UHFFFAOYSA-N 147.0304 244.9 3 147.0313_110.2 865282.4406 499724.7807 1710854.874 2373890.469 4322359.102 5541235.205 281910.545 1021847.871 1217707.279 4214286.748 1845997.276 2367527.973 2428336.438 1892195.542 1527872.887 2003033.027 1565091.151 0 1099795.744 2244903.99 2418394.667 879803.2042 2219972.905 2612353.814 6922281.633 4159797.896 1948937.965 0 2222827.977 1551760.739 1837352.621 690086.3106 1890841.755 1751009.295 383317.4399 1880812.954 1894070.25 2367835.491 500593.8255 979142.734 1287933.43 3556837.201 3568170.708 2267629.953 6114762.228 5940404.53 3734738.881 3692510.77 1008404.242 811813.8623 5962557.131 5072317.941 3253108.425 3440359.459 0 1544625.211 2429622.338 3388908.522 3403707.596 715732.2599 1133968.29 0 0 2593435.133 2142202.984 2836670.724 1861287.333 1157646.345 131282.3797 1941695.171 1730315.124 1638120.393 771731.5892 620860.1638 2101328.855 2879614.279 2041513.904 1203900.691 2039466.78 1782367.918 2265721.495 1276503.506 3598191.917 3387471.364 2495797.044 1953846.712 883184.5797 1308718.775 1464332.647 3900599.765 1290202.555 2250485.655 4910808.016 6653612.129 2545937.683 1999708.316 2083974.062 764687.1526 1187953.421 0 482652.6891 426971.3124 2386491.092 304540.2857 1910740.267 1059522.206 665460.2959 2014342.483 853179.696 1908388.027 1490427.406 1269420.906 4403414.078 2043916.497 1138893.77 1294391.676 929906.1994 2333271.46 2339794.167 1675487.226 467037.2358 413471.7458 2164929.403 1587721.086 5007166.568 5353218.099 1964715.947 3101625.091 4303123.631 3618472.558 4709436.792 2384307.244 4015420.923 2241580.483 4724174.592 1958995.873 2144881.922 2755118.197 4658509.908 5257579.698 6601637.213 5651406.465 533829.2358 779566.926 424859.0558 0 0 1261400.366 195548.3295 188609.0462 3955229.483 344499.7172 690722.8204 416764.2792 2756481.703 3420075.909 1867269.777 2485159.523 1420668.762 1804472.367 4752572.303 5194696.205 4883413.927 3748356.206 2563425.814 4013356.906 2008089.973 415282.7576 291631.4556 5054393.154 4795496.649 1985182.895 480827.4317 3004140.824 4072474.922 5578865.067 4126548.352 1860854.872 3472065.685 4024860.095 3927754.731 3037696.264 2636412.905 2394319.283 2911728.955 4237018.752 4063176.837 1088631.319 677456.0294 377226.3971 300886.7465 C03212;C14423;C14424;C16355;C16359;C19070;C19234;C19235;C19408 24-Dihydroxypteridine;Lumazine;Pteridine-24-dione;24(3H8H)-Pteridinedione;18-Dinitropyrene;16-Dinitropyrene;7-Methyluric acid;1-Methyluric acid;Clofop;37-Dinitrofluoranthene;39-Dinitrofluoranthene;13-Dinitropyrene M+H-H2O;M+2H;M+2H;M+H-2H2O;M+H-2H2O;M+2H;M+2H;M+2H;M+2H Multiple NA;NA;NA;InChIKey=YHNNPKUFPWLTOP-UHFFFAOYSA-N;InChIKey=QFDRTQONISXGJA-UHFFFAOYSA-N;NA;NA;NA;NA 147.0313 110.2 4;4;4;4;4;4;4;4;4 147.0439_67.8 6307442.518 3685423.988 9952510.746 6700268.374 7513723.553 16370652.53 7527542.327 11685938.49 13131766.75 13760425.43 15713720.49 27124842.02 36867614.79 15520772.82 7277536.75 14138772.82 14831364.47 8256474.928 12886688.49 10606928.14 11938018.18 16111920.92 23349362.35 14597403.52 12393824.78 7307891.187 15532365.5 11082458.43 12289046.92 16952307.93 12756526.55 11806794.56 15533161.51 14055818.88 8175472.715 25470420.49 22291282.39 17181345.79 10998270.18 15993038.22 16238596.08 21513874.63 15407190.57 10417552.83 10865906.76 11071093.36 3467365.371 6228971.873 8096249.59 14146165.36 23913059.39 21301858.12 8294407.576 8406783.266 13215832.97 11100719.63 9892955.984 8932346.077 7055284.937 16190285.89 13005865.02 10534618.54 20831566.65 13267202.87 14769206.19 7233101.121 10474230.32 14149764.59 11222922.11 16353318.64 11711353.88 8370340.608 7044144.895 3844913.218 16994309.6 11865449.34 10537258.56 8721641.567 9966170.161 8936742.454 12278293 9728496.098 12366384.04 22761204.37 9732811.446 50688352.21 9213850.682 7835349.951 7933200.991 10463552.36 6889619.105 9935249.892 6901343.141 12532929.15 21083248.16 20235566.19 11725950.07 9470719.085 11666296.17 14153573.51 3698417.781 6120145.227 15938365.11 6260954.775 33460455.85 8314235.223 17133363.56 10040617.95 9699723.442 20294715.62 23442425.83 7430953.879 14834797.65 13864734.48 15886650.96 6560822.013 7671666.291 17404868.26 11642557.97 16708884.96 5983088.266 2726027.818 20001719.37 16401434.43 24302371.19 11271289.42 13823038.98 8533764.969 30497001.78 10863355.53 10365350.73 4922445.405 15666429.75 5606344.473 28410897.92 7818195.46 6796858.414 8886895.947 8537433.427 6503348.38 8261813.181 18572770.13 16161201.55 14260127.83 9759906.653 5829424.243 9792488.514 12261253.39 6774810.927 7067236.705 10559654.34 3409143.908 5068675.369 4934069.195 11155679.46 14612954.78 13884829.03 25126471.21 11594392.26 18411054.5 15018726.22 19836839.14 14513143.7 21283197.71 25442373.79 13047267.17 11116226.74 4102422.811 9474917.51 12179392.06 14380558.77 20873626.45 7361052.631 11563783.76 33203134.44 21450030.7 12036676.28 11479800.97 22581982.44 10550179.23 29902465.19 12418413.74 8639699.479 13742687.4 19694238.69 8209035.005 10345546.41 8831917.878 6913322.93 4268793.25 11093709.42 C05851 Coumarin;Coumarine;Cumarin;2H-1-Benzopyran-2-one;12-Benzopyrone;2-Propenoic acid 3-(2-hydroxyphenyl)- delta-lactone;56-Benzo-2-pyrone;Benzo-alpha-pyrone;cis-o-Coumarinic acid lactone;Coumarinic anhydride;o-Hydroxycinnamic acid lactone;Rattex;Tonka bean camphor M+H Unique InChIKey=ZYGHJZDHTFUPRJ-UHFFFAOYSA-N 147.0439 67.8 3 147.0591_113.1 0 0 0 0 7448586.479 7632235.357 0 1406119.656 1402607.43 3593664.305 3268048.652 1418498.088 2259732.298 2989537.518 0 3931833.31 2263367.082 1044016.781 2089706.639 1021802.483 3510161.72 6570324.714 2510243.819 1392990.936 9329128.141 10860839.8 1533564.624 2760927.121 3856168.879 2864554.624 2833964.727 2675848.618 4437894.267 2774569.426 4119358.57 4423118.807 4489122.794 4176497.231 2051018.154 2503997.656 2761554.977 7292788.037 6426177.27 5011911.844 11382236.27 11554254.24 1200368.741 1178375.951 1292894.118 1085971.706 2318965.921 2469718.166 2524111.65 2394442.838 0 0 0 2074697.642 0 2748903.437 0 1994214.322 3354650.151 1681684.09 3141545.834 1794256.636 2063277.646 3493383.668 2592837.417 2388598.841 2350625.457 3291891.225 2704298.071 2744108.86 3300084.739 5718133.963 3140193.504 2225184.251 2860794.044 3350395.771 0 3491718.98 5540966.66 6302034.458 4060811.304 5519991.371 3688796.401 3868518.747 4121368.756 9882691.379 3823538.551 5512393.964 14138562.04 14397057.08 3873632.507 3799490.071 1692801.964 0 448294.1746 283397.6438 1389185.75 1358949.424 3591111.363 943789.942 3362146.102 2382277.513 2116825.689 3040543.851 3508186.97 2994064.487 3707851.75 1864708.677 7100180.823 3843671.68 1636152.48 3009583.002 1868761.637 4001102.531 3933742.038 2916108.028 1312911.744 1072260.692 4555859.155 3353542.376 4984565.984 7183252.309 3160809.608 6162230.703 8191238.557 6089333.758 8668824.839 4672404.633 6287981.044 3398831.625 9187941.191 4031209.593 3819638.384 6344375.612 7562407.84 9835044.669 10513288.1 10600040.56 791493.3659 473070.6345 67237.78115 81435.69785 67594.73154 63204.23721 906555.4843 995185.0841 4684104.439 549631.4244 1196195.554 966155.043 4810856.499 6780848.569 3854516.148 4954186.27 2460531.458 3763833.304 7709211.098 8453774.394 6835612.734 5761840.677 3491326.462 6524094.241 3043152.31 1124714.113 920046.9297 7875598.278 6883999.589 5278356.688 1291447.462 5507570.781 8616969.568 9330657.402 7579500.147 3224522.265 8500633.962 6144396.015 6813876.313 5067717.481 4358954.022 4115082.601 5808218.473 6984569.883 6173867.605 251926.3203 134087.5004 358271.1747 162396.2547 C02796;C06324;C06338;C06343;C06415;C08493;C19434 3-Methyleneoxindole;Isocarbostyril;1(2H)-Isoquinolinone;Isoquinolin-1(2H)-one;Quinolin-2-ol;2-Quinolone;2-Hydroxyquinoline;2-Quinolinol;4-Hydroxyquinoline;Quinolin-4-ol;2(1H)-Quinolinone;Quinolin-2(1H)-one;Indole-3-carboxaldehyde;Indole-3-carbaldehyde;8-Hydroxyquinoline;Oxyquinoline M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2] Multiple NA;NA;NA;NA;NA;InChIKey=OLNJUISKUQQNIM-UHFFFAOYSA-N;NA 147.0591 113.1 2;2;2;2;2;2;2 147.0648_66.8 9549427.25 9102278.48 8013739.041 8087243.335 8029756.589 6379304.081 2924779.08 3134908.199 8076851.824 7511637.069 10088775.29 19408000.38 37170623.29 3814934.293 7144380.962 11383674.8 8122883.667 3605379.345 4876590.671 7591140.126 6692672.59 6457182.03 14483623.87 9922823.795 7837679.104 8139269.515 19104195.19 7870933.378 9704931.066 9802850.458 10344684.45 6832662.19 11303990.5 9105235.941 7697558.62 14538179.16 13004360.12 17407057.53 7452635.898 8856703.279 10729930.21 12419868.47 5293867.928 6388042.536 7879750.141 5830607.164 8678606.767 7996767.401 8320635.891 13430321.73 10753686.08 9897466.362 6828119.314 7485667.156 7473484.571 5669730.145 7290371.653 6120477.252 6017664.373 19149372.88 7470007.937 8741112.31 13652592.17 9169647.045 7784357.219 6331355.864 5052704.927 10694595.84 8088694.138 9614421.152 7925715.071 5633777.518 7014102.426 5574337.284 9963389.139 8222745.373 5508253.726 7924158.93 5735516.596 8014292.824 7813185.1 5763917.462 10020966.34 16118853.55 9724626.846 42749061.27 9421238.711 6256824.948 7031168.928 10504906.54 5344664.552 8638900.063 9826353.086 9145414.227 8690104.152 8906846.642 9486781.853 7787168.124 7753214.378 7592350.068 5568625.58 4799463.524 7553129.904 4731265.934 26130329.86 5681771.445 10125394.46 5026598.472 5426862.361 22897799.28 17146225.29 6443732.747 5710512.222 8516848.753 8538644.766 5985703.536 6424436.85 9101641.898 7735853.873 7731886.39 5235808.543 4371564.394 10512796.29 11975446.73 18274100.8 10100391.9 7613980.109 5335128.876 19676080.72 22521296.33 7133169.607 9394212.354 14498058.5 7090504.841 22748969.27 4183076.095 5682821.423 6387204.12 7367660.732 4890235.291 7893815.8 6912573.639 7514331.701 7022585.745 7620244.814 6179646.548 7927001.173 8153247.283 3036910.302 3505326.039 4259423.017 5233101.425 4914467.016 3194007.635 8697075.352 6355080.234 8551247.553 16942478.36 9761158.203 16814429.29 8199493.852 16264291.07 5082842.493 11529720.38 9376430.569 11329690.33 5624472.468 2817591.225 2736783.941 5381115.162 14665629.87 21138239.13 3125226.05 9485345.592 17981516.12 13717629.15 9408254.809 9331550.971 16485209.59 9791865.163 26005212.03 14648098.81 8079539.234 8003830.109 13220314.05 5597780.321 6920143.709 6908193.475 6845206.449 8196264.073 13700938.83 C00659;C00772;C00966;C01053;C04237;C06006;C06104;C06762;C14463;C16272 2-Aceto-2-hydroxybutanoate;Mevaldate;Mevaldic acid;2-Dehydropantoate;(R)-4-Dehydropantoate;3-Hydroxy-3-methyl-2-oxopentanoic acid;3-Hydroxy-3-methyl-2-oxopentanoate;(S)-2-Aceto-2-hydroxybutanoate;(S)-2-Hydroxy-2-ethyl-3-oxobutanoate;Adipate;Adipic acid;Hexanedioate;Hexan-16-dicarboxylate;4-Hydroxy-2-oxohexanoic acid;4-Hydroxy-2-oxohexanoate;(R)-3-Hydroxy-3-methyl-2-oxopentanoate;3-Hydroxy-5-oxohexanoate M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;InChIKey=VUQLHQFKACOHNZ-LURJTMIESA-N;InChIKey=WNLRTRBMVRJNCN-UHFFFAOYSA-N;NA;NA;NA 147.0648 66.8 3;3;3;3;3;3;3;3;3;3 147.0764_79.6 1882822988 732581294.8 780527540.5 747641797.4 2143801336 2068093874 858223482.8 1364270064 3031677595 2352030716 2691041211 6124383480 11799007258 1939772639 1757837183 4067077795 3185595006 881614729 1774521210 2507777142 2409632376 2611877594 4677952819 2906805993 1984573446 2064887405 5032872396 2621155047 3544931791 2935729902 3228713825 2003543756 3470523824 3425158677 2444099260 5153071423 5051910171 6024005810 2495163617 3186836433 3956602107 4379166372 2061702917 2937586183 1969425812 1990527431 690264394.2 686177823.7 550765600 1513504328 1585440110 1613782118 1543479202 1532875844 2490275045 1731459568 2541295895 2312093480 2148063464 5733435720 2515701384 3138254198 4521954248 2898909700 2968460163 2339432696 1800468611 3565785325 3149419444 4130310044 2509569408 2002313252 1447891699 1438917748 3119030896 2688775005 2235077325 2408812323 2010478056 2773436435 2806018556 2136479091 3174457572 5669862040 2469294543 14102048780 3049216820 2256313041 2256340830 3199546397 1949036106 2812608591 2105098382 2063815089 1464386582 1461556197 1397368459 942414231.5 1066001403 1033241988 932664869.7 930349087.7 2817961779 1681653374 8670133893 1885835209 3296316595 1685397574 2060151282 3653268687 6007933071 1969187055 2606813655 2596205177 2631978973 2029628449 2061383399 2884397947 3005281345 2915962787 896354270.8 907374223.7 3633529712 3299465260 6917001676 2888261312 3266924656 2307839302 6507050074 8121142615 2582125415 3099116830 4563189234 1750862000 7158658814 1868144843 2045278777 2855943581 2249977524 1782018191 1660739293 1670038701 985650302.9 943871503.3 947968090.6 531233022.2 729754498.3 745016199.1 455965068.6 469492872 1537198461 1316657117 1472554053 1223709059 3036066369 2836847574 2999082895 6535622709 3094255769 5377894714 2851073278 4865215327 2436961692 3199624482 3592988860 3626563475 2175063972 467681338.1 465231824.1 3011866080 3774026775 5969620443 1556391527 3288003227 6385725194 5206740041 3209216136 3021930022 5468235391 3216343173 8033652413 4439330430 2946336234 2923210617 4728327508 1417887284 1455991647 700861896 719849576 558729660 2764505105 C00303;C00303;C00303;C00303;C00303 D-Glutamine;D-2-Aminoglutaramic acid;Isoglutamine;45-Diamino-5-oxopentanoic acid;DL-Isoglutamine;L-Glutamine;L-2-Aminoglutaramic acid;3-Ureidoisobutyrate;Glutamine;2-Aminoglutaramic acid M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA 147.0764 79.6 1;1;1;1;1 147.0802_98.8 2015975.047 2733640.689 1229871.337 1481584.685 0 1140226.927 204676.5256 542246.4892 0 1101223.311 0 0 0 0 274599.3509 0 1194239.397 0 0 0 0 0 1159119.549 802994.8552 1120056.143 0 1853447.43 0 0 0 0 0 0 0 987075.1481 0 0 0 952887.8184 2156693.597 0 0 937566.92 0 2010756.082 0 1109567.9 1561736.089 2042422.925 1848789.695 1158003.93 1634733.627 708588.5702 639071.0455 0 584954.0706 0 1178964.018 0 2456947.895 773799.7128 770531.1141 2698207.929 915207.7279 1577773.431 447480.3129 371830.3542 1052732.806 2544235.5 1752910.585 972532.1039 306305.0636 413260.7341 1627304.662 0 1166196.256 494842.1408 718328.2299 710063.3262 1697859.755 0 0 1326409.343 0 1007387.924 0 448162.7204 753958.1462 1031442.465 1244227.769 1013001.573 914699.68 0 447659.826 1099585.727 941482.3486 1944107.72 1149612.481 1171695.323 928927.5804 709075.1093 547314.1286 0 557302.8687 3454644.009 0 0 0 0 1895478.979 0 649698.4038 0 1036053.199 1226710.744 954773.1918 347531.0471 582376.6335 0 963200.9885 561255.6668 488153.3967 1245648.239 876306.2226 0 1645477.711 1845771.263 584756.6201 0 4465366.889 933441.6337 801106.0425 0 801132.5389 0 785756.8814 634150.7956 1033263.897 1832311.49 0 1421544.789 0 1119460.372 1180555.067 1356146.08 1279420.675 1214339.425 852271.9899 619008.0674 468635.3459 0 1101433.492 1281563.867 557520.4161 0 0 472518.6042 0 1094132.02 0 0 0 0 0 0 1896567.785 1677063.924 503183.6527 416884.7739 0 0 0 547376.9701 727638.4775 0 1320932.815 0 773010.6961 1311103.18 819173.2794 0 2013760.101 704707.0407 1244442.174 0 1193567.714 1594772.629 1145086.554 986137.3382 1442923.079 4277769.378 C20284 Benzenediazonium;Benzenediazonium ion M+ACN+H Unique NA 147.0802 98.8 4 147.0806_13.9 397421.6295 1244114.976 207258.5175 191671.9111 0 302881.4871 0 204211.7518 0 430228.1877 434775.8308 0 0 0 226661.9484 0 146430.7942 151282.8702 0 0 1408112.502 0 0 130526.9313 27873.92088 0 212067.1214 0 0 0 0 182279.8863 0 0 133511.1177 0 0 0 174271.7873 161373.2698 0 0 156450.1509 0 533477.1121 0 135534.6861 147560.1711 1712184.564 2038438.122 206486.8269 252919.075 215991.887 194985.3283 0 251927.9223 3451498.845 266354.8267 0 259966.6756 247337.3573 262639.2405 234168.4382 350536.808 249427.3569 263179.4068 302223.5885 249761.7455 426567.3954 157225.4193 251260.9824 266623.9205 246032.3089 272912.1507 0 284413.7907 292222.8814 251930.0423 251617.4186 220523.6583 0 0 145560.9663 0 223594.6348 0 221764.4012 269143.5656 226464.4975 270858.4732 220596.4437 230491.0114 0 279035.024 193865.9885 177948.1858 579226.1167 1579414.507 193336.0869 166543.856 270129.5609 168481.1175 0 199496.0661 236892.8974 0 0 0 0 1196327.007 0 277569.1335 0 307092.7125 230229.54 269098.3802 224460.6469 234555.9119 0 248869.7246 144037.1905 219471.2455 188606.7146 222899.5788 0 297392.108 624564.1182 230670.6661 0 245931.366 291549.0485 179550.6724 0 210405.0762 0 248197.7594 186813.6159 243979.5095 354654.8051 0 496440.6615 0 252697.7819 234784.0703 3354875.039 1334846.833 210010.4017 259562.4477 207344.159 183376.9602 0 253284.9487 245790.4836 207165.557 0 0 294507.9167 0 264992.7592 0 0 0 0 0 0 268706.5305 183012.0835 297285.839 254646.4162 0 0 0 180859.6946 205848.8465 0 198389.1215 0 192118.0163 230362.9341 263704.395 0 263414.1134 299755.5768 265118.079 0 213956.9098 252744.4537 187627.177 285850.194 2690222.677 368399.7108 C20284 Benzenediazonium;Benzenediazonium ion M+ACN+H Unique NA 147.0806 13.9 4 147.0878_78.5 5852747.804 1983481.905 1681319.165 2555247.295 5663713.148 4524611.7 2105145.632 3239804.758 9144922.953 7697535.815 7599859.586 20263414.03 35647774 4690167.781 4122355.708 11482769.41 11693297.18 1584000.885 4932945.898 6797068.357 5583180.371 8394276.538 12444989.15 8535422.511 5522342.879 6287196.121 16027524.53 7336401.537 10304928.92 8409121.323 8501924.248 6685493.888 10854442.29 11257967.55 7024126.158 13474302.99 14724759.23 16712478.92 7834227.631 10072976.74 9955376.025 10599445.11 4884376.534 8228686.683 4935092.727 2909808.011 1692419.629 2161412.345 1750862.326 4392511.122 4702110.727 4226033.53 4295076.769 4394490.864 5766448.227 5409811.207 7703042.551 5638265.151 5199841.219 17356500.71 5596887.629 6996878.568 14334550.28 8450813.341 8987775.2 6861729.014 3939284.324 10482040.85 8958037.149 11017881.3 7555299.783 5875214.25 4154862.278 4130127.542 8738045.83 7827877.363 7144027.319 6954897.959 5664303.97 8393119.602 7502479.545 5795846.258 8970008.194 16096710.5 6766117.376 43598562.62 8763128.718 5994075.739 6063833.425 8876032.525 6140854.129 8404926.111 5271092.236 6432556.601 4188283.294 4502969.107 3630906.221 2076158.089 2734805.574 2410906.458 2279328.473 2473725.726 6786879.601 4928815.729 26063199.12 4268174.465 10670549.26 3610930.395 6902980.287 11804990.06 16117427.55 6012428.939 6829001.727 8363533.088 8494484.55 5836858.921 5321700.544 8791100.142 8549796.982 7944476.025 2005054.022 2270897.246 10376300.14 8908748.523 19003228.68 8542159.113 9154653.236 7073297.525 17925643.35 27221107.73 7262303.805 7799828.742 11937350.66 4996198.242 20852198.64 4900878.473 5141806.792 9811801.358 5535155.235 3958049.397 4820752.813 5269496.389 2528944.716 2438168.859 2032874.567 1518388.739 2161525.041 1866741.262 801887.0259 813425.3199 4404753.288 3654880.055 4305216.433 4075606.384 6698551.29 9235215.749 9134105.415 22066390.94 11077014.57 17265194.36 8097254.946 12380166.55 7605657.432 7370325.336 5154356.424 11383120.73 6691879.32 1113409.501 1537203.594 10376739.91 10112224.88 20184636.16 3293110.231 8764784.974 16386821.83 13055503.95 9042712.307 9771898.557 12782939.37 8238405.853 23043750.96 14566691.18 5519930.108 6549461.293 15298440.84 3799050.792 4647966.536 1995448.968 1866761.686 1776691.134 8816695.626 C01672;C02723;C06181 Cadaverine;15-Pentanediamine;15-Diaminopentane;Pentamethylenediamine;N-Methylputrescine;Piperideine;1-Piperideine M+2Na-H;M+2Na-H;M+ACN+Na Multiple VHRGRCVQAFMJIZ-UHFFFAOYSA-N;InChIKey=RMIVMBYMDISYFZ-UHFFFAOYSA-N;NA 147.0878 78.5 4;4;4 147.0917_78 2863801.216 0 1447653.438 0 0 1026214.138 0 836825.5448 0 1008732.256 2357717.761 0 0 0 0 0 0 0 0 0 0 0 3805475.476 0 0 0 0 0 0 0 0 0 5146723.42 0 1382566.354 0 0 0 1786215.837 0 0 0 1389716.495 0 0 0 853693.8656 3987323.725 0 930070.4469 543074.957 3675185.525 0 0 0 0 0 0 0 2175063.962 0 0 3308055.857 4033022.105 2788742.695 0 0 0 5860693.495 0 0 0 656584.6856 921638.5177 0 1652082.885 1380475.132 959523.8958 0 3608132.167 0 0 2512306.795 0 3091824.424 0 1930648.145 1866579.044 1771867.974 3750821.536 3458704.684 2748468.184 0 0 85176.37508 917404.4144 1004423.789 1046935.315 1709580.571 1244317.49 0 682793.6816 3541721.338 3693487.32 4915710.586 0 2220679.378 0 0 1688079.583 0 2365072.736 0 0 0 0 1373389.296 1308664.344 0 2461335.918 778395.4285 1220686.658 0 0 0 0 0 2486421.945 2973149.204 5564139.891 1811994.685 3504724.568 0 2288997.109 0 0 0 1443679.252 0 0 1690679.076 0 1541627.735 1096276.801 0 1237242.412 0 2200489.4 1078732.025 0 2500795.832 1832728.566 1831315.516 0 6028815.01 0 1831609.765 0 0 0 0 0 0 0 3198311.962 2227713.078 0 1125098.691 1187910.746 5393167.35 0 0 0 2407350.62 0 0 0 0 0 2374636.144 0 3810075.428 0 0 0 0 0 1071787.826 852308.6351 0 3026965.555 C03114;C10160 Dimethylbenzimidazole;56-Dimethylbenzimidazole;Myosmine M+H;M+H Multiple InChIKey=LJUQGASMPRMWIW-UHFFFAOYSA-N;InChIKey=DPNGWXJMIILTBS-UHFFFAOYSA-N 147.0917 78 3;3 147.0971_78.7 0 0 0 0 0 0 0 0 0 0 1090083.053 0 0 0 0 0 0 0 0 0 0 1076621.275 1875308.284 1167192.553 0 0 0 0 0 0 0 0 0 0 0 0 0 0 766557.7014 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2309544.111 0 0 0 0 3237887.996 0 0 0 0 0 0 0 0 0 0 0 0 954725.8065 0 0 0 0 0 0 4777073.093 2945273.689 749537.8738 0 736188.1594 2521921.54 0 0 0 0 0 0 0 0 0 840851.7958 0 0 0 0 2853858.853 0 0 0 0 1094731.48 0 0 0 0 0 0 0 1585087.79 0 0 0 0 0 0 0 0 0 2645181.152 1677284.093 3543447.348 0 0 0 0 0 0 0 0 0 0 2094659.173 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1234950.48 0 0 0 0 0 0 2946904.058 0 0 0 0 0 0 0 0 0 0 0 0 0 1201210.292 0 0 0 0 0 0 0 0 1718282.551 0 0 C06874 Carteolol M+2H Unique InChIKey=LWAFSWPYPHEXKX-UHFFFAOYSA-N 147.0971 78.7 4 147.1016_95.4 1247744.125 1999994.233 1164715.79 1760072.638 0 556117.1614 0 0 0 0 229944.791 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1458344.56 1034060.751 1862578.466 1040809.441 682698.8065 1002750.422 0 0 0 0 0 0 0 2213130.731 0 0 0 1008829.765 0 0 0 0 318707.9973 0 1132139.286 0 404014.6634 0 0 0 1157103.718 535102.5909 0 0 0 0 562831.3044 0 467378.3985 3230815.233 772411.2382 1289449.897 310307.545 707191.7483 0 0 0 0 1011880.056 1144213.176 909593.9261 776956.7418 725816.0243 1038397.97 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1408978.268 0 0 0 0 0 0 0 0 0 0 3185045.04 2037348.092 0 0 0 887390.07 0 0 0 0 0 0 487009.7661 0 659746.4631 622659.9586 800268.0299 1120957.8 797158.4046 610193.7508 0 0 0 1016334.755 0 0 0 0 957969.0831 0 1015265.295 0 530386.156 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1981687.124 0 0 1499864.824 0 0 0 312211.2335 753594.5813 564141.6645 971080.0016 2873484.191 - - - - - 147.1016 95.4 4 147.109_78.5 8501591.659 3233466.667 3242703.152 2965951.12 9206762.112 9542307.664 4071968.5 6242873.76 13755280.01 10423059 12054302.84 26539988.91 53098783.12 8370203.84 7619327.51 18151203.15 14389515.37 3781624.179 7601093.376 11239434.8 10747013.43 11019229.26 20822206.81 12389213.65 8479739.583 8542908.858 21149597.1 10842761.03 14337675.62 12136961.68 13698172.95 8422658.938 14090914.35 14694437.95 10315115.59 20984589.62 21967793.95 26537278.26 11011213.65 13955909.99 16774855.33 18266583.62 8571491.328 12424184.28 8120940.691 8063228.395 2575397.455 2404690.51 2154738.39 6752460.119 6999823.568 7111493.535 6780680.462 6777627.077 11234101.14 7541627.811 11968002.07 10387290.47 9729897.936 28431616.24 11356995 14543150.76 21241782.86 13226569.96 13490074.38 10360573 7646176.832 16322375.85 12528689.59 17020463.61 10169283.1 7775342.459 5881234.273 5744314.323 12552230.36 10695997.33 8958731.415 9942480.957 8159051.685 10975742.57 11593234.75 8431063.969 12327186.82 22238200.66 9600524.92 60490891.43 11628475.85 9070080.84 8924457.2 12845277.94 7605361.099 11297593.76 8023893.491 8015879.23 4984566.468 5416713.33 6229387.464 3999602.333 4434391.088 4453892.907 4164526.361 4045801.554 12452035.15 7421161.742 39821891.71 8162390.625 14758914.33 7046270.157 8856721.129 15841388.73 25634355.53 8675609.516 10352365.19 11053514.3 11523897.05 8747609.249 8889753.535 12430954.12 12814951.92 12549926.17 3868308.199 3867911.415 15460453.29 14485260.68 29431969.47 12291019.54 14229997.39 9621423.959 28969803.97 34590704.94 10942712.29 12867390.74 19999829.23 7335101.277 31338967.62 7859528.812 8267503.309 12319561.56 9657460.302 7088550.066 7384216.956 7068419.731 4144688.827 3890604.668 3751516.474 2208335.551 3024144.916 3151419.573 2052107.419 2035062.192 6475941.726 5111192.763 6384697.33 5198327.16 13527312.68 12402445.55 12908932.73 29267621 14155947.08 25032989.47 11983921.74 21268178.9 10419548.68 13621055.2 14408716.82 16340179.54 9088370.876 1920978.054 1787930.053 13139289.46 15665301.94 25293934.38 6524827.1 13704343.19 27739599.08 21524282.39 13796938.36 13295723.49 21986911.37 14144043.4 35665381.24 19424899.14 11987777.28 12659742.48 20644747.07 5929812.834 5812484.201 2478759.485 2542284.527 2020954.279 11082903.68 - - - - - 147.109 78.5 4 147.1128_97.7 420032351.5 549756318.6 376519870.5 375778473.8 279240730.4 285544249 22846288.95 23210581.95 38542853.8 90950464.06 133193747.3 95447287.38 220236105.5 92436157.75 67003235.03 140968810.2 96737208.66 17899265.73 31344548.13 70933719.9 136573014.1 136563164.7 71075845 34828925.4 279714866.7 284971482.7 49761135.63 47902234.68 121154758.4 68515856.39 41938194.06 62472497.83 197950980 42698915.48 71013948.26 59702742.61 79722860.86 106713173.5 30885446.11 81594932.41 104565012.3 114867831.6 99682641.8 78624690.72 284645679.2 260216760 369073283.9 365500888 530665334.5 510679085 499320682.6 498616004.9 75939429.9 79604754.93 140785880.2 35251384.54 68236612.49 60209314.88 91302032.34 88303283.4 82947529.34 101942019.4 203562629.1 105778021.3 120421884.5 74174042.18 39287572.12 92186319.23 81451960.69 83573257.69 61271796.05 95607052.04 86847559.6 84057604 103000466.1 71861360.31 64523848.4 48685153.49 98554161.51 128221302.9 86955076.31 116487720.4 197714061.6 111428055.5 111924021.1 147556251.7 99860293.77 36074343.77 57719443.13 171147658.8 60589613.53 61918346.09 242575573.8 267868134.9 456449140.2 442663980.8 460502853.3 411462934.4 384312341.1 368409492.4 52368668.67 38194278.3 71017501.07 8971653.575 125893411.9 67115747.84 111439990.6 75741553.17 129162380.4 150379407.3 442621278.7 54735224.18 193003256.7 60437132.49 27701478.32 37927550.61 42413630.86 75393637.88 79586230.6 80135621.52 44470316.47 35527965.35 42218642.32 76247371.99 354180567.2 88849883.12 80196719.7 67613625.03 338486161.5 374200530.5 149685833.2 60370270.5 64773062.54 46572032.19 213630198.3 60475414.49 50312433.37 55665859.52 109959400.5 108394703.2 221238006.4 206887622.6 359934413.6 354758102.7 486259943.4 380722380.7 318607313.5 293030088.4 59157100.41 44891314.48 75071539.06 48355727.18 35894377.48 52209669.14 79342651.49 88311021.37 115765927.5 134611918.2 60167795.67 114059170.1 224642557.6 174817468 166915132.2 93924123.87 150943258.6 107741539.6 46898087.44 50905386.88 52749296.05 106902865.8 122502897.6 114973320.7 52472611.28 109408842.7 151028336.5 173451862 105987257.2 70437045.96 125082121.3 68277922.61 150231320.4 100676784.9 113829733.8 104353726.6 136714571.9 167391982.9 164931216.1 307437082.4 300188124.2 375078690.4 845258564.6 C00047;C00047;C00047;C00047;C00047;C00047;C00047 Lysine;D-Lysine;D-26-Diaminohexanoic acid;25-Diaminohexanoate;(2R3R)-3-Methylornithine;(3R)-3-Methyl-D-ornithine;(3S)-36-Diaminohexanoate;L-beta-Lysine;(3S5S)-35-Diaminohexanoate;L-erythro-35-Diaminohexanoate;(3S5S)-35-Diaminocaproate;L-erythro-35-Diaminocaproate;L-Lysine;Lysine acid;26-Diaminohexanoic acid M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=KDXKERNSBIXSRK-YFKPBYRVSA-N;InChIKey=KDXKERNSBIXSRK-YFKPBYRVSA-N;InChIKey=KDXKERNSBIXSRK-YFKPBYRVSA-N;InChIKey=KDXKERNSBIXSRK-YFKPBYRVSA-N;InChIKey=KDXKERNSBIXSRK-YFKPBYRVSA-N;InChIKey=KDXKERNSBIXSRK-YFKPBYRVSA-N;InChIKey=KDXKERNSBIXSRK-YFKPBYRVSA-N 147.1128 97.7 1;1;1;1;1;1;1 147.1169_15.4 1895758.94 3711112.461 4212770.661 2947751.099 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7841.728713 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2680596.488 2969732.242 3919020.343 4621302.807 6401843.048 1383358.191 567485.5447 442618.9402 0 0 0 506978.5763 0 491908.36 0 0 480022.34 519843.4494 331419.523 481475.3048 536401.7154 445817.2447 453010.2276 0 446123.3567 0 451304.7994 287671.3063 0 455413.272 477994.6495 444074.6895 422722.4009 454047.1844 0 0 433435.5794 0 438692.2042 0 442794.3652 458744.3055 444000.0642 456911.346 453295.5485 444932.8798 0 345679.9996 2829985.343 3171978.75 5109127.686 6508229.59 1596880.053 2271586.49 387441.5678 514671.1473 0 442766.5587 0 0 0 0 0 481282.3754 0 445388.1505 0 0 432586.6209 498119.7863 555325.5858 469229.7317 0 0 340723.3631 422807.1529 456584.6088 0 0 548375.6789 413481.1906 456030.1877 0 432125.5036 435775.8928 429268.1969 0 418800.4905 0 429989.3372 0 456111.7058 426340.1757 0 470158.8414 0 2314658.971 2216577.014 5881583.459 4255594.012 2962974.894 3188363.434 369823.4022 137122.5759 0 224471.5214 166911.64 219131.6079 0 0 227174.8928 0 166890.3536 0 0 0 1553215.292 1517556.135 178865.3501 226513.0346 0 326362.866 150588.7747 0 0 0 0 0 0 0 0 0 0 209109.6789 0 0 246231.1615 0 0 233205.3764 197113.561 857506.129 3751299.981 4313941.16 3301863.451 C08490;C14226;C14466;C14697 Jasmone;cis-Jasmone;p-tert-Amylphenol;4-t-Amylphenol;4-tert-Pentylphenol;4-n-Pentylphenol;p-Amylphenol;4-Isopentylphenol;p-Isoamylphenol M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O Multiple InChIKey=XMLSXPIVAXONDL-PLNGDYQASA-N;NA;NA;NA 147.1169 15.4 2;2;2;2 147.121_51.3 8020458.732 6673108.207 5655684.419 5575676.414 0 0 0 0 0 0 1250199.876 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2123815.703 0 0 0 0 633372.0174 0 0 0 0 0 0 5482326.242 5403521.446 6410345.089 7472819.055 5988867.477 6273626.502 0 0 0 0 0 0 0 0 0 0 1728264.674 3127665.565 0 0 0 856719.3454 2335430.002 0 496791.8189 0 967175.6701 2101996.578 0 1788525.88 1001259.332 0 0 0 0 0 0 0 4296624.266 0 0 0 31042.92457 0 3059846.334 0 0 627794.8238 6197165.124 5973411.105 7178475.355 6736904.981 6705493.791 6545976.238 224639.3745 244334.0569 0 5131888.201 0 0 0 0 0 6334608.051 1158701.166 0 0 0 0 0 0 2304229.57 0 0 2366320.314 3202496.909 0 0 0 0 0 682695.4098 0 1194849.954 2023048.843 0 0 1086647.312 0 0 0 0 0 0 572755.7745 0 6737890.653 6129961.928 6983251.149 4538567.352 4739313.717 4943529.123 1642039.266 0 2338372.126 3167565.566 1729008.46 0 0 0 0 0 2147745.781 0 2634922.402 0 0 0 0 1286482.419 0 812648.4254 0 0 0 0 0 0 0 0 0 0 0 1864513.05 0 0 1506363.066 4263686.394 0 1127116.128 1025829.063 5091067.373 4934033.473 5000503.3 13880688.68 - - - - - 147.121 51.3 4 147.1241_97.4 1320296.529 999358.1272 651935.7809 1031592.321 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 911945.7742 939107.3435 1202875.415 908322.0874 1386947.518 530915.9887 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178120.9018 0 0 0 0 742532.3754 0 0 0 0 891522.6559 702740.7414 622440.557 601437.2752 922967.9647 688169.7097 0 0 0 0 0 0 0 0 0 0 1265418.61 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 631610.7542 0 0 0 0 0 0 0 0 0 0 744220.389 0 545711.7629 674040.7507 1012542.435 723662.7013 502819.276 595739.8005 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 758265.7255 472981.0724 943213.289 2006970.715 C01181;C01996 4-Trimethylammoniobutanoate;Butyro-betaine;gamma-Butyrobetaine;Acetylcholine;O-Acetylcholine M+H;M+H Multiple InChIKey=JHPNVNIEXXLNTR-UHFFFAOYSA-O;InChIKey=OIPILFWXSMYKGL-UHFFFAOYSA-N 147.1241 97.4 3;3 147.1446_91.5 2069960.461 1971660.694 1629298.262 1440476.721 0 823631.1758 0 0 0 0 179205.6304 0 0 0 0 0 0 0 0 0 0 222969.1864 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1524358.603 1148933.754 1991657.242 1002634.418 929599.2966 894854.0111 0 0 0 0 0 0 0 0 0 0 493412.7712 397185.9946 0 0 0 0 959233.3101 0 0 0 490528.7504 493894.4858 0 811546.6283 714439.5631 833592.0003 661971.5248 944779.7827 0 0 1745732.062 0 729702.7721 4452958.307 896658.5956 711531.7281 749789.3942 1468222.525 602800.4256 847300.6038 0 605412.0458 765898.215 738104.9947 939285.1166 1294003.764 975147.1475 947907.1237 0 0 0 0 0 0 0 0 0 0 1652549.198 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 461594.4721 1376754.696 0 0 0 0 0 0 0 0 0 0 233683.5903 0 807266.3217 890793.1051 1969717.475 1238606.013 967621.2059 1000949.916 34597.48875 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 563054.0959 350884.214 818434.4309 771218.8246 1056164.668 3014430.675 - - - - - 147.1446 91.5 4 147.5161_146.1 1126406.475 0 9135664.271 4071119.071 3677252.663 2504828.116 1647072.824 2043657.586 2452022.086 2098347.622 2110646.872 2114762.895 7164832.223 2592220.073 1731068.248 3660909.996 4970805.727 1726826.103 5718559.41 1860976.176 11492381.36 8394367.225 5480571.124 3828273.676 13111041.77 9706212.371 4006889.448 10944556.51 11385151.93 11562441.7 10273173.66 11232088.24 6923710.914 13613431.68 13730535.25 16401485.33 14078080.12 12647453.01 8958906.531 10322088.68 9778063.773 13266967.77 11971767.3 12207326.09 16973561.91 12556578.46 12113146.39 7853306.967 12770538.77 2679663.039 2118502.486 2248481.136 5343234.51 6857405.331 9681581.92 6678163.246 7541683.924 8723914.504 10089790.5 10037745.65 3982494.818 6268397.815 7732768.151 0 13834471.34 9891886.573 9577872.095 12105929.35 11818111.21 10862422.63 11569669.52 13362402.79 4906308.918 4491212.453 11618696.36 15971096.55 9295335.711 6220202.022 10974109.51 13351038.61 8189927.029 11715996.99 14816989.95 18271703.01 12761009.14 14740511.58 11109307.95 9686237.155 8149210.71 20050744.49 6344141.306 11247637.08 12786750.25 11250584.04 2722511.771 2185550.784 3040663.332 4608089.565 4850140.793 4771649.575 6648602.241 4414266.364 2948858.431 1734260.749 8321205.69 8158320.911 9495958.776 8491126.109 8473278.754 7031066.33 9023860.072 4102441.405 6415889.738 9461468.268 1919120.518 7118802.821 4302850.191 4518884.237 8616321.634 7378070.674 5861501.193 1584245.124 8780947.3 12949811.5 22650855.54 10800442.65 11849723.71 6302979.511 13752932.38 22663521.18 14846991.15 13594166.64 10767486.55 6523805.744 17698917.66 11103017.89 4278179.615 8036650.177 8308659.021 6318592.906 5594442.07 8434304.602 5067034.603 4615788.569 4935722.833 3824096.84 4233741.122 5362484.677 2918342.257 4385396.787 14082165.47 3267959.689 3917338.339 1326360.946 2032858.881 10973403.44 8595451.727 14028053.16 8805329.993 12506867.7 11624065.29 6797052.318 13385112.94 13673894.65 7849456.936 10786524.69 7827867.178 5048491.451 2765478.815 9801085.876 14894181.81 11276343.95 6163836.479 6188376.091 15025306.53 17649516.88 11302607.33 8878737.38 9270415.866 9113444.658 9526806.948 14726027.23 8438648.099 4437298.364 11214041.35 3053764.418 2529695.995 5784161.281 3791060.502 5753169.989 1573077.19 - - - - - 147.5161 146.1 4 147.5545_78.7 717406.1266 0 0 0 464459.6912 485016.7801 0 322459.8091 1194106.278 560432.6373 2436432.881 2913718.882 7068951.902 548395.9934 217977.9919 1816015.532 1407255.732 1590970.522 0 674480.9411 812370.5077 827241.605 1905203.536 1151037.799 341585.6175 601251.4101 2352094.806 851874.2882 1186229.551 814045.3869 929507.335 423256.2308 1052338.972 1218873.987 659962.566 1693549.293 2207710.192 2431674.439 875514.3892 1256815.319 1525507.492 1790269.018 751208.4839 988118.1855 505266.8904 409198.0479 0 0 0 1242211.235 0 4941481.176 208868.7041 257493.9206 728345.5663 270344.6074 628464.2764 615690.4652 1227714.432 2195413.422 1297482.416 1033737.297 1813393.955 888378.3013 943643.8691 730278.9289 341789.7015 1079891.51 800304.1412 1393926.509 1559490.389 1607205.299 916999.487 146426.8516 985856.1887 777845.7014 785964.7505 576007.2338 540648.321 752377.1512 917716.0172 471597.3555 884228.9664 2155567.897 751603.7574 6771116.02 925510.4801 1093206.379 521519.2087 1287214.265 911290.6738 946925.3629 489578.9456 503875.8716 0 0 144521.3107 0 399858.6964 339517.9762 349290.0193 387559.0388 1804189.303 987491.5254 2639699.133 641850.3897 914437.6897 906398.5475 1494025.051 973564.7754 1633425.962 1215625.187 2242066.081 1235586.756 960967.8191 825451.3437 960032.7944 1031637.802 957014.9533 1077272.01 382227.2129 437454.3371 985090.9961 975773.2393 1846620.505 803522.2545 1133265.958 808963.6266 1833308.766 2121148.585 1037428.802 827627.03 1218420.485 568825.8814 2232545.621 530003.6677 563237.0099 785196.9781 653613.5294 5385188.961 540124.7637 541191.7614 331159.1085 382948.4643 0 459428.9665 0 5244604.791 474418.468 409851.8236 702402.3993 743286.1736 934653.0551 759774.3374 891392.2 853979.8707 852977.4034 1436647.076 885074.8325 1268994.856 990391.245 1282625.341 1279460.298 1853573.18 1357814.707 931256.2313 748356.3356 449177.1907 422410.018 870163.3112 909664.3141 2354432.766 608459.3599 882758.4563 1823578.581 1339481.649 1106982.655 770776.2841 1779838.926 969120.8467 1563623.068 1046077.368 892873.1067 831478.8226 1281235.611 642840.5333 628359.7035 1365150.018 0 0 827049.779 C11156 Triadimefon M+2H Unique NA 147.5545 78.7 4 147.629_95.8 0 0 0 0 996140.4066 783832.1401 1617301.588 477593.6284 0 0 328276.0519 33065.44077 1338279.172 396482.568 0 153460.2038 775262.8524 0 685777.6575 4547738.397 310126.1705 405493.2509 298932.6278 694212.0832 797624.5521 823710.0286 818432.3248 112565.1388 355965.9097 0 184634.736 186238.4827 284428.7792 0 0 2480227.903 6494467.629 64314.70238 0 450413.7075 522012.7158 183398.1312 318395.5887 203518.5838 919109.7931 865300.8227 0 0 0 0 617693.843 0 507652.2731 153295.583 0 3770887.767 480318.2475 0 0 8135372.034 0 0 0 0 455247.7909 0 0 0 0 0 0 0 130347.6764 116806.5002 0 783486.1621 0 0 0 0 0 0 1650170.244 955289.3923 221074.8608 0 0 818548.1029 227469.7087 0 171990.7517 179396.5773 490915.9084 589761.8373 489164.814 253471.2259 0 0 0 0 0 0 4856180.736 0 0 580125.8997 0 4095852.312 298377.8265 0 808805.1753 0 732459.7081 1971781.177 0 1244535.975 0 714086.3147 65604.38857 273018.3864 0 107850.3592 103759.4519 2937602.419 1827997.005 446679.3185 2055254.751 196728.7202 2034777.197 0 480801.6006 0 414343.132 534816.9219 615682.2662 353566.1303 0 0 125686.4359 351435.464 458351.4826 470601.6516 0 0 0 0 0 0 397011.7182 458293.1908 553105.9108 620542.0128 410357.737 0 627099.9182 609211.5499 0 666248.7347 437023.6772 2011287.035 639822.068 734556.4953 886269.3192 6543606.108 0 589468.6064 518611.2512 739515.0322 896810.2621 647088.7283 743187.9208 556265.2268 453840.2598 595907.0124 683023.4238 690070.3152 636402.4631 547060.3417 582486.8216 616520.5157 694417.8944 547091.9335 540765.0602 598735.9882 574178.7312 670009.8055 576473.119 0 0 0 0 - - - - - 147.629 95.8 4 147.9837_18.1 2334317.95 1383097.86 1067814.652 988849.5994 964127.0067 2053905.205 2739741.797 1085060.181 1081146.099 1453791.656 1168242.24 785323.3423 875265.8409 1730467.774 1466257.874 1318216.806 884580.5986 1275622.693 2196816.679 2566405.218 1467205.299 830549.343 1241671.076 1405703.784 2290399.728 1507036.339 972985.8791 1191402.848 1001254.035 557403.0022 1165706.702 1679171.014 1345411.794 768047.8744 881781.0545 644721.5065 742782.8463 1839044.959 1244438.232 1399487.958 1546667.606 1137402.075 999447.6402 1333245.236 1865233.189 1170670.272 613367.7557 440414.3927 525278.1928 641828.0123 694717.1718 711227.4341 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1003146.344 1157278.419 2148108.091 1441401.005 1730459.084 2490211.514 1750783.61 1627896.43 1725442.403 978776.9665 2097575.025 552376.0319 1351350.972 1083001.699 1794915.863 2456691.541 929567.1413 1491868.333 1883419.086 1384531.047 96763.83541 1054808.768 0 188419.261 306486.3693 767894.7202 1022818.399 1010026.313 805631.6843 965477.1136 781538.6608 1395699.662 1436302.101 1794030.749 1996970.898 1608076.08 830162.4796 2145864.57 1134279.502 1686891.223 2619811.723 1203646.369 1884150.723 1880016.717 779284.5743 1324630.387 1178932.871 950437.4308 1524773.534 1176137.817 1473076.551 1123366.687 2160801.705 769870.6967 1316164.744 2488831.321 1575414.867 1522823.519 2039994.548 2670462.467 2572639.138 1944730.351 2302925.978 2202606.475 1712494.867 1563919.545 1330768.927 1786778.471 832928.3274 304970.0694 934384.6097 309031.7946 314820.2787 382215.2027 1383460.562 1251229.794 1696976.888 1053273.549 1813822.033 1099153.513 614502.9045 2192356.014 1122031.552 1038780.91 2253967.811 1349486.366 2151835.956 1456073.76 1871844.488 1322588.732 1561628.214 1390317.143 1551311.869 1534022.087 1572775.265 865348.0418 2164737.498 1407313.616 1437953.608 1357028.337 1935194.036 305035.6378 1339692.35 1316684.398 1697840.406 2214828.578 1565585.196 2176849.185 2825174.137 2218334.883 2264406.703 2012557.421 2566902.208 1595657.322 1865381.998 1012899.14 468224.8174 341704.8542 261868.4395 321456.1272 0 0 592255.8668 1895205.636 1860901.426 1986809.648 1492626.717 2029046.879 1511626.769 1317175.98 2163271.155 1375669.301 1455987.684 1564578.781 1263054.608 1418527.645 1644694.543 2487633.498 1872771.929 1813394.867 1992805.296 1608159.549 1374446.558 1593861.485 1504260.698 1234345.869 1717138.354 2562047.024 1694115.096 1436133.115 1321950.834 2090836.306 2658899.322 1908859.598 1468583.728 1174280.673 2042872.29 1856992.39 1501971.465 1586312.275 1498213.226 307083.0541 64154.48644 691870.4415 515446.7316 - - - - - 147.9837 247.8 4 147.9898_283.8 619651.3413 1095340.665 850654.1234 667971.9366 342488.507 815796.53 785172.0398 723998.8848 538318.8765 507126.4959 705568.2014 956977.6055 578022.0948 831073.9019 717059.4239 509057.9632 664415.8228 719523.5884 419865.2552 832855.638 637643.7092 0 436328.3182 536615.8452 916817.9953 648591.0366 652128.9139 646182.2215 808273.1818 781050.2752 612240.6114 821864.799 645695.9153 717337.1303 679982.4189 615453.1115 362476.0099 0 570100.2635 458374.9438 691129.7077 582484.4336 580548.4872 913903.9977 816010.0888 683384.9623 466293.0958 712164.3685 735280.5477 541803.9317 594518.4101 755924.3101 666182.5603 509720.8209 523557.5948 653649.6368 719443.6214 712415.634 589454.7141 579038.7341 739991.0935 888835.0535 1221161.745 871154.8539 761412.2147 679708.3529 698823.9235 919910.156 572586.6614 801574.2151 745663.8207 512536.9991 632654.6167 609371.0772 620643.9903 483559.6008 524651.0756 884592.3354 667121.1812 678389.6788 578170.7621 1106986.519 709655.9119 544159.3151 529938.7033 728851.2778 740022.0024 574240.2869 558346.8103 805881.2741 725941.1113 573390.9233 620194.2345 346245.6024 590973.9806 277890.911 541415.6782 543058.5983 549241.2829 473435.7429 528666.2044 596090.2651 759789.8775 757681.9791 814888.3145 612918.1991 750776.6162 599157.5872 636907.9415 614231.877 354044.1603 585521.3962 912365.2197 720551.3103 754699.3324 761165.7658 815472.7474 722893.1891 692725.6008 555040.6818 477122.0593 733971.147 727354.7172 730787.6987 873830.3222 621912.4516 573213.0534 691478.4535 772605.927 709685.2136 712529.2693 507099.9057 768804.1756 615804.074 692692.4218 565160.5983 569158.3127 788645.1704 621872.0148 708235.0183 672496.1361 700862.3856 702974.0856 615096.9482 378546.4479 528323.2969 622774.3705 662891.8849 724022.4155 528560.1177 726275.4327 553361.9089 684642.5514 820987.6531 342895.8332 617242.7089 792361.3133 695815.3416 500688.9572 752850.1603 600837.6816 635602.7598 238263.254 515265.5992 0 829664.5238 960372.4319 642302.0696 505679.723 419239.4169 711357.1535 694986.1111 622446.3272 856503.26 916172.7995 586364.0674 802082.0557 904078.8409 836360.2562 631919.5167 758266.9888 807905.6294 921549.5617 711196.5303 615513.0585 658986.1304 389985.2516 702508.2121 465906.7077 627332.9919 329074.3705 C08736 6-Chloro-135-triazine-24(1H3H)-dione;2-Chloro-46-dihydroxy-135-triazine M+H Unique NA 147.9898 283.8 3 148.0039_61 18960730.19 23557379.66 7723837.292 7870952.938 5434119.535 4219074.339 609136.2232 1375964.67 1226112.542 1507121.201 1715255.9 1748239.548 1240529.197 2595082.115 968742.3104 1409038.262 1025058.986 772847.297 1067034.261 691690.4417 4188592.647 2631684.939 1062290.906 1422342.335 4354989.689 4501789.111 953762.7932 3630521.553 1163083.008 626952.9907 622248.294 894437.483 2433262.971 1219352.263 1214152.484 2550110.318 4072391.407 1582561.29 1311623.852 1119947.215 1348899.327 1437477.774 1506718.641 1215558.095 4305324.019 4422690.674 10254303.05 9011271.933 27430038.04 27323924.61 10679936.67 10724041.53 3245693.869 3212337.88 1250843.597 2655616.815 1203367.644 1292075.153 1248549.84 1870614.301 1359044.242 2085779.779 3826975.24 2252583.33 1809670.854 1702046.809 1301856.284 1989081.635 1623024.751 992970.9199 1788556.662 1835017.242 3090207.364 3039614.482 979448.21 2405865.857 1229010.34 1823491.558 1183480.413 1544189.836 1628255.881 2006608.092 3349097.521 1481895.509 1131725.48 1185767.426 1707135.897 1755816.05 1213783.119 940754.0316 2367194.017 3465229.371 4898734.396 5857175.579 11924100.58 11923301.43 25948679.82 26409622.72 11463316.43 11136896.33 2563929.659 2778328.93 2136209.801 2197957.626 1041544.199 1369789.117 1377004.556 2968383.767 2134797.361 949571.1179 8199233.786 850680.2486 2606892.149 2421513.89 2565279.921 1791706.377 1022372.159 2388336.188 2216953.161 900919.5541 2624367.737 2629337.152 1000165.439 2130134.423 1348091.854 1753097.941 1116950.292 2230191.428 1608729.386 1861605.919 1398435.458 1576075.583 1009214.924 1152907.545 842436.6685 1378690.579 1440396.283 2134662.575 2658568.766 1626561.995 4323566.958 4258075.224 11138634.9 11070218.8 26563468.78 20720110.08 8918200.138 9505140.614 2103925.436 2213278.082 1883163.007 1403878.807 1487674.764 1215635.762 1174046.153 1670873.419 1097111.769 1326483.87 1134228.673 1184190.335 2033475.505 2327202.217 872429.9674 1186056.576 0 1678156.498 1971950.625 2149076.32 2166137.141 1575007.301 2068453.507 1308125.492 1821831.359 1726559.622 2235492.757 1815315.535 2060451.899 2170118.588 363457.7845 2948205.596 2582510.129 1559763.997 1121747.686 3990926.38 1146607.204 3758899.758 3583970.701 10171794.81 10640387.17 23744733.1 23395036.18 C04175;C06248;C19789 2-Deoxy-D-ribose 15-bisphosphate;D-Ribose 1-diphosphate;5-Nitrosalicylate;2-Hydroxy-5-nitrobenzoate M+2H;M+2H;M+H-2H2O Multiple NA;NA;NA 148.0039 61 4;4;4 148.0176_154.7 402791.6371 1809452.083 0 0 2151750.922 1200338.141 552283.7908 1151234.881 440035.357 964611.5436 1442043.25 876297.1456 910402.0545 598033.1618 673205.6935 1210009.139 857285.1091 869817.8953 683205.6639 1084710.892 869356.3962 1311292.403 584843.1712 1143281.301 1132077.731 1348172.847 631282.0762 741982.3902 1005738.273 1455006.686 1062109.774 1248404.386 1199832.713 1265462.084 1139659.643 1280126.898 765841.6483 1012508.736 1208563.191 959450.6507 580419.6897 1427695.069 1590828.594 875756.6734 933518.7186 1118645.885 2407641.576 2147676.65 3050750.976 2314621.97 384355.0489 1266447.573 894088.9156 645741.3565 1380280.905 1806045.134 1932461.788 1147411.295 1684998.414 864164.4977 1054722.489 1906305.515 1452693.779 325017.4399 889448.485 908605.5448 1175223.928 675858.6129 867105.8988 1470663.857 1048696.904 1825037.255 1130278.218 1112605.194 2002661.944 1478233.38 1136825.698 909637.0251 1382409.513 740500.0987 1285423.282 612054.5381 584093.7895 1090894.871 1293212.723 826518.3375 828146.386 1661181.229 1235350.943 1678068.54 959402.4638 998046.8705 1561138.304 1552962.776 1897849.345 682022.8772 888814.1697 1077319.314 1091901.007 1211553.36 960562.4117 858211.819 1158506.464 1443959.762 1176545.772 1558206.193 1166169.686 1419214.46 1416691.384 439697.7807 692386.7454 746137.6967 1180090.539 208014.8811 1292867.637 986913.537 1032003.344 812371.8593 644055.0413 1002828.074 546805.3402 915411.7423 1593121.587 985215.1605 3219791.019 1786287.425 1094590.463 1590091.627 1181550.149 2178427.29 1587938.586 440795.4592 1532359.611 1806992.061 2104882.834 1052081.713 1186761.241 1129799.364 1026356.134 1194310.661 1173977.68 429313.4112 1592330.38 1605521.248 1563865.287 1652655.45 994941.9032 1285715.605 778475.3026 1078941.806 1488089.555 1524015.486 879580.2904 577982.6811 1048823.039 1402471.399 1756650.288 1576383.042 673676.5113 1288242.882 973150.0143 1062053.232 1163952.222 634375.9696 0 1295843.815 989449.1564 927830.9727 965021.3381 1015068.178 629719.413 490558.4179 949490.7268 724638.7424 1511947.443 3209636.441 1015487.666 316109.8777 1936936.24 1636742.364 1384267.447 1555977.773 1009420.61 727673.4641 733346.1052 720933.3969 1357415.433 1596633.89 1742590.671 1471970.308 1161309.925 - - - - - 148.0176 154.7 4 148.0187_86.5 0 0 0 0 275591.6842 289340.4119 141086.1287 219371.9928 343859.9236 181996.7783 390301.486 483009.3 1304958.423 330534.1453 606215.929 0 445161.5606 90192.3419 0 144032.8834 365844.9072 0 202863.3171 216655.3935 0 184569.9197 277318.448 349780.9749 305861.3019 0 803617.5966 159484.6647 289611.2815 660846.3273 1335913.717 512864.8297 638926.0075 0 440216.2146 334888.1765 277274.1413 790474.314 393783.9925 0 0 510937.6081 0 0 0 0 544577.1684 728380.2752 207321.9981 34958.59348 328498.7438 0 165121.0499 0 210583.6988 1917076.36 146506.0877 266732.6258 0 558180.3932 367276.4494 147664.4609 553750.0313 906633.1718 263712.8 233106.5292 252007.8014 178288.6809 114989.2286 31636.69763 212307.9064 465102.0796 629468.287 0 116884.1715 0 0 63639.49557 138682.9091 473519.3294 69607.78843 958247.7634 359227.8127 233005.1825 107412.5218 355641.0582 71653.54744 34652.8022 0 537485.9626 10961.96731 343084.791 78938.25316 95356.72586 159029.479 0 207835.3619 67678.92512 258301.8397 163245.1278 225530.1544 99343.05993 189153.4493 277157.9672 192889.5687 188714.6968 100248.6264 53049.26177 1045602.6 747192.7196 63363.59974 159471.4469 55824.27643 704171.0039 0 164569.4238 53336.89166 128164.8034 529271.1262 100628.6253 54891.67157 852570.6388 226519.0284 0 232367.2106 1893145.308 307284.2759 184218.7258 883826.1286 149017.094 1350615.837 416781.3825 149612.2307 424879.0118 140685.6193 82413.81893 482283.8302 565067.6024 185797.9133 0 100650.5483 113665.9416 295759.0369 0 0 118346.5461 160718.0325 137251.548 37662.29902 77915.60133 0 223105.8915 276663.9081 437178.002 30485.33752 921566.2035 38388.99434 1034040.639 158532.7448 1378454.553 0 498415.7368 254157.5509 56860.554 92765.2585 820192.5976 521349.1641 44429.22647 0 85715.09155 717335.3005 1702277.683 177089.0942 62574.89164 573271.5962 683103.7638 283691.3171 749576.2278 397213.6612 630348.3891 426450.6632 34509.99151 133793.1129 35573.50516 92681.76917 52612.35147 37204.66824 - - - - - 148.0187 86.5 4 148.0276_71.4 428984.86 1888860.395 952353.1048 994387.7004 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 848397.0585 845745.0794 1478836.863 1338493.128 703067.0515 753964.1696 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1249701.358 793915.5555 1172827.921 697775.7534 504426.0619 498929.5301 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 103611.4425 0 0 0 1466488.923 0 0 0 1536408.759 0 1415266.178 0 0 0 0 0 0 0 0 0 0 0 375009.8992 401790.9172 646430.2732 581297.638 369049.3312 359958.6 0 0 0 0 0 0 0 1574779.322 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2345992.354 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313672.0356 309618.3802 546144.9926 285758.1645 - - - - - 148.0276 71.4 4 148.0345_66.7 6530706.762 6968992.763 5290368.71 4961993.27 1765990.94 1611603.571 1922899.921 2265002.598 1118277.092 5337982.317 1493507.197 3002821.41 11138676.15 5942565.682 3238282.372 4445368.287 6433446.867 2437190.677 1749245.309 1628026.938 2005084.064 1307126.375 1146414.962 3276875.804 2445939.167 4651699.105 1076497.057 2364577.286 2707695.79 990296.8401 932059.7185 1184025.128 2202920.702 1986688.76 1822135.404 719556.2064 3058600.111 607563.9297 191120.9686 1013589.938 1240937.672 2273139.764 3794565.133 1943553.002 5423436.976 2447850.872 5503442.877 5328332.286 7089068.023 9473913.311 5971483.796 6313328.509 1388002.3 2456009.467 1610054.416 3160947.928 1699870.823 1064276.101 2522378.726 3981778.941 576824.4337 780454.5096 1337439.353 928324.2185 1606250.053 1173097.199 1173641.322 4127750.642 1306841.125 1666113.601 3368121.651 0 1043444.895 909844.1705 1660569.415 0 3636681.48 2338679.335 2892938.643 2080090.949 4319508.271 1909522.85 5116185.548 2858972.719 2817123.654 9137448.178 3903361.925 0 999652.229 1475574.148 2009561.356 1170132.994 1411871.988 2915282.346 5616611.393 6391432.151 8972913.376 6384418.427 5367509.488 4912570.112 855893.9547 861799.8996 1559915.608 1661107.543 7021522.109 0 1571105.698 0 1459857.311 0 3047820.763 1302047.227 959822.0739 3296885.538 3184011.819 1422277.868 2714922.281 1461362.113 2107975.737 2283680.652 765405.3686 994228.9498 828921.1064 3342822.793 5344989.297 4046801.848 1328684.904 1432640.102 2456456.205 11749547.18 1209710.412 4791721.634 5249643.207 1939261.532 1931259.695 0 0 913170.5579 5040785.748 0 1477060.006 1478910.546 5237167.91 4944545.759 6505851.06 8184562.786 5878743.502 6374345.697 668168.0625 2445307.418 1423142.671 1306262.022 689879.6502 720498.7705 2080803.801 0 2124928.333 3250170.863 2569093.256 2083770.617 2006347.516 3092743.288 4321556.139 2982474.451 0 1752299.663 1996003.146 0 309606.4482 1177452.941 4550899.405 1402454.361 480390.7075 2028371.151 2826496.805 4654056.38 1015965.094 2213965.458 0 6232402.056 2499827.613 3489141.26 1306389.932 0 2169320.273 1194619.659 1233628.664 6564160.163 6446827.538 8005287.129 9417940.895 - - - - - 148.0345 66.7 4 148.0356_115.5 0 459476.9822 433145.1833 290790.5317 2876217.451 3438292.465 773793.7132 0 4546878.748 3931845.066 3215965.626 2194807.901 0 2663894.455 0 0 1566190.015 561342.5072 2256875.682 0 2694194.996 4287718.571 1264933.399 1290261.583 3281461.763 3296806.584 3581889.989 0 0 0 1237295.993 1355137.87 4059922.689 3519349.749 3142355.195 6829679.267 2713733.971 2703038.17 1484417.119 1995173.514 1647785.234 2849120.574 2698360.884 1708961.746 2336677.98 3248644.037 575192.9385 565740.8751 701137.1409 1035153.633 967291.6816 897546.8788 1699659.803 1660833.114 2650146.808 1366072.725 1102917.749 2228424.628 0 0 1321790.7 1878536.947 3215041.449 0 1426621.561 797031.9412 1763112.628 1906950.588 8384395.187 2747093.621 2004150.846 2501709.775 1248992.566 1248739.666 2371884.873 5811724.799 1370987.106 1158639.684 1153079.154 1251130.225 0 1489442.137 1640483.385 3328764.688 2303768.659 0 3459194.315 2556038.579 2144171.869 3913565.938 2066969.786 2995419.609 3647774.043 3113043.177 885979.1569 747430.5681 0 552418.892 589281.4819 618597.6154 892859.2838 870531.8981 2670284.182 2666731.881 3625753.297 1726977 2197026.766 2141246.39 1969679.534 4276428.946 2818693.636 1241002.322 1885577.563 902076.353 1151986.248 1550807.759 1397569.9 1989974.199 2178824.069 2130611.707 929494.0027 861247.5124 2200524.843 0 5054289.65 6749479.981 2019246.69 3535708.695 4948358.62 3905916.466 2670011.477 3036352.186 6259431.796 2448602.644 5473977.422 2170141.961 2028668.882 2441263.956 2550639.633 2429186.135 2451359.579 1906422.399 592101.1039 601342.6398 637761.5228 227271.0929 375864.9366 393569.1162 574290.3481 684119.2766 2880306.775 800681.035 1529607.435 1112601.666 3563339.018 3164628.965 2046096.825 0 1445900.161 3183122.27 3278174.711 5631191.138 3893051.327 3654101.591 3486727.507 3986283.973 2311521.494 634267.5801 451335.8931 3085581.68 3014141.384 0 421830.3649 3252794.53 3772980.61 4668950.615 3933045.733 2339030.383 3391488.362 2752997.957 2134401.648 2782603.102 2173441.792 3837777.628 2629821.266 1763538.563 2163895.058 476750.9909 414306.7663 551328.4816 369019.1397 - - - - - 148.0356 115.5 4 148.0394_16.1 2785331.774 0 411695.8198 397262.3796 0 383148.6718 706900.0751 1114727.795 447376.6539 457438.0052 461867.9767 392035.259 0 0 393050.7312 2323884.092 4628716.008 465296.0278 417712.854 403531.2721 439851.8008 0 371713.1829 1389906.048 407336.364 0 426284.762 416483.9972 440393.1869 439192.8119 0 1400158.849 534616.8749 1389650.859 456252.5604 2081950.665 447901.3872 0 358033.1352 424874.2182 866672.594 426287.7481 424128.8648 2271248.824 0 2079521.893 0 396353.4849 371760.0402 12803.84562 27246.81543 0 60097.87822 37640.05115 56644.09098 33370.67636 70848.68205 70569.73643 76523.79597 2551696.006 74206.07465 787059.3399 117344.5129 1276121.718 1341028.347 24297.60296 76129.91084 0 87409.62957 0 883693.1351 3256707.113 56426.57521 0 715167.2873 4051928.539 3231144.567 2578219.021 405011.6291 40831.89223 2947336.327 4052574.518 501283.7995 4315103.688 1502514.681 65641.05318 58118.7938 2789174.546 922864.5185 3560163.633 1040695.09 92466.58144 0 0 0 0 0 0 0 0 0 0 3502184.939 3539289.822 4231055.646 1623369.892 2425521.17 0 0 2955101.583 0 0 0 2474212.849 0 0 0 0 0 0 0 0 0 3447495.978 1388017.567 0 0 0 2739187.531 0 1530584.252 0 0 2811229.408 5922809.273 2833487.092 2128471.573 0 0 0 0 0 0 0 0 215926.4942 252650.5602 236968.7948 189652.8546 203589.3553 248343.0867 278568.9098 1909700.832 1156877.525 305399.4303 3104795.586 312940.7111 0 159097.9148 316501.9643 292329.9931 4265678.365 2373578.701 1544237.735 0 285304.9409 180883.0946 251625.8994 192657.7837 3353307.017 200894.0519 181434.9635 259862.1675 261995.2997 3989227.107 1298471.169 291273.3116 251100.2039 0 333916.4645 0 288461.3417 4256712.026 294681.4226 2021881.699 260263.1218 232561.918 276535.1809 244526.2252 238287.2103 205869.7825 C05579;C11129 Indole-56-quinone;Isatin;1H-Indole-23-dione M+H;M+H Multiple InChIKey=IGGVVGHJSQSLFO-UHFFFAOYSA-N;NA 148.0394 16.1 3;3 148.0394_258.3 628343.2715 0 282092.9353 498324.1288 0 0 705509.7839 420720.0314 520468.2578 427421.7872 542970.7868 487680.8591 0 0 479554.3672 247280.1184 579479.7253 289007.2787 151464.0989 284555.7907 364207.9093 0 632554.5458 474324.6222 409525.4225 0 823729.4991 361688.0291 563208.1272 514497.9277 0 309472.7186 592802.87 604570.0917 558962.5788 515164.2031 667685.1362 0 354348.0672 686003.426 412484.8081 904654.6323 591745.2501 230666.3709 0 452308.7253 0 378230.7171 560311.9712 764758.3486 821257.655 583854.2631 385479.272 380900.9054 327539.9682 615641.7373 774294.9136 491800.9302 617291.8654 270673.9101 581170.4692 671554.1388 868919.7557 501840.9932 215240.2054 482859.9333 451995.369 425309.4645 464779.5302 510703.8493 242511.146 784663.5074 563198.1041 339379.9856 264408.3835 191418.8377 706308.7519 454046.7327 522255.0859 348964.1146 494091.4724 474595.7031 465860.2503 688976.801 746932.0727 283553.5389 232660.4893 579376.9698 804586.6725 540517.9306 391902.0993 367194.0043 647846.4149 116160.6629 499832.7767 549602.1288 376690.8195 422310.4977 400236.1197 277527.5318 393237.6397 273748.5917 317887.05 549344.1383 652951.7389 915746.1925 605290.7876 604361.9975 640519.0394 834542.4977 662206.0893 327187.9064 594564.8563 714359.1825 481726.3243 409654.4036 200878.7619 546201.9975 578707.9907 366867.1091 364170.4288 346532.7177 528011.5301 441927.0366 442237.9621 479006.7232 375587.6378 468981.3706 374358.2199 0 370551.3763 617764.0137 301035.6216 624875.769 663651.0954 700673.8122 678397.7977 580236.8735 516549.9744 366660.4898 649511.2957 388534.8923 537514.3552 416384.644 328442.2381 580573.8167 227015.1662 419569.5399 353496.1365 448354.5292 768236.8531 478777.8101 642458.6482 522135.9358 719890.064 431460.5108 415566.8404 0 852373.6825 652222.6422 252751.6628 664040.7586 383334.34 595565.7729 0 399611.8975 315078.1046 397126.6259 280776.1635 732868.8083 591317.0495 465675.0265 402847.5701 771776.4597 475678.3193 531151.5835 873471.2172 266019.0229 0 205177.6916 0 449358.0529 326522.7951 841854.057 505831.8519 388389.6932 480776.2644 307533.1832 320926.8243 558553.8323 238373.3655 C05579;C11129 Indole-56-quinone;Isatin;1H-Indole-23-dione M+H;M+H Multiple InChIKey=IGGVVGHJSQSLFO-UHFFFAOYSA-N;NA 148.0394 258.3 3;3 148.0427_52.4 7592707.794 7926996.823 6654526.003 6847206.661 0 1206948.244 1013908.09 892790.0228 0 0 5964869.13 3743912.358 6607710.797 0 2521518.476 3573666.945 2721967.123 632809.4049 0 478771.9566 1010620.762 2457717.532 2498166.258 2110679.233 4300138.86 0 3287563.145 2032893.552 1148776.895 0 1833071.472 0 4893227.746 1440934.798 1071519.244 3590587.897 6728226.535 3648727.532 2988013.736 902926.1027 2032322.256 1544337.492 3488891.728 556314.123 0 0 1646577.886 2357872.184 3629654.368 5262316.648 4192153.711 3563907.453 0 0 3293464.484 1848141.279 1549089.695 3649021.818 2903763.045 1767142.789 1560031.76 8686657.922 3679760.412 1591153.526 1495242.96 1091693.542 2031260.949 3340078.662 2449763.036 4737003.861 1673804.255 1154101.227 429319.4602 400244.7033 2478634.832 2721697.658 5186892.232 1370188.05 2432215.586 2317870.339 2376534.17 2449688.542 6708022.58 4361457.296 2243064.175 4011453.517 3463189.158 2092407.599 3225409.123 9651914.871 2466272.038 2001909.184 924615.8394 868261.306 2935971.212 2542057.769 2181368.861 1867394.439 2252595.602 3019819.293 0 0 3505406.253 3403577.691 3221256.164 1666755.422 5068980.882 1849711.08 3056358.433 8055649.405 2439682.289 2019497.361 1591819.079 6050648.694 3795031.503 4713733.172 532718.7369 1379594.413 2885252.778 2076885.318 459711.139 376103.6288 1995051.414 3593176.539 3426628.792 0 4364082.017 717615.519 2287888.844 6398604.31 757355.2572 4870825.275 6011495.965 2413738.47 3664890.919 1102658.549 3042210.308 0 747948.731 658366.3035 2399271.084 6946356.165 4551929.819 4021334.811 2927352.933 3252126.99 6422664.949 2743696.392 0 1670162.754 638854.464 2079480.861 10516134.67 1848734.896 0 559262.883 0 4765227.09 2013787.23 3714794.939 0 1485359.265 0 0 0 804646.2738 2580965.425 3035910.47 0 1868103.289 2915788.034 0 1390528.173 1323629.532 4289284.704 0 4377452.108 971769.981 3249700.164 1594704.677 655160.3329 3970427.637 3682063.876 2578916.74 4322517.854 2439241.883 2890856.344 3843955.79 4177386.419 3127753.826 6099213.886 C03901 Thiomorpholine 3-carboxylate M+H Unique InChIKey=JOKIQGQOKXGHDV-UHFFFAOYSA-N 148.0427 52.4 3 148.0507_11.7 29302.97268 0 53882.74048 77752.73826 122305.8387 89204.73409 104277.0724 108080.8371 305876.601 176151.6272 109187.7136 281147.6375 273973.8197 131876.3031 225893.1451 230359.2385 103440.3076 177038.0798 200859.9755 113707.4593 274259.5249 241266.65 119519.3538 149741.2051 217701.7833 167334.1454 145453.5123 188906.0794 227479.7209 204943.1023 213296.4783 201806.1594 95876.65153 182860.2819 116706.7034 106235.5143 273158.7273 236709.242 168530.6186 154424.2865 214004.5304 201228.1415 283794.5735 137763.5222 0 155798.1031 122243.7289 165971.9579 114335.6936 194111.1501 210359.6241 207866.8865 214238.5578 332865.7966 299625.8896 305764.67 297381.5278 281887.4715 266812.7428 214714.5595 179437.4768 244061.2868 213472.0619 321206.078 127094.6341 139475.0137 139430.7273 159776.7799 132946.6367 143354.8765 63889.53834 139748.7844 114255.2861 95519.95882 166388.1553 99376.28478 104845.8136 71679.92379 186741.6406 123114.1204 113051.1908 140195.365 165102.9198 107806.8104 205445.6886 78421.06154 98824.09805 115040.054 151000.0149 78987.80395 108913.6615 75628.22926 192335.3572 102859.7376 153063.5147 145225.1265 147807.366 136223.8253 91970.10938 147151.3081 158017.9594 134711.6682 196431.436 235772.5936 175020.7873 144637.4856 210205.6707 188896.5449 141709.762 126325.5465 181177.9261 97521.39889 257150.7715 140145.8159 73967.67127 167282.0283 106532.277 106930.1482 226691.0194 98593.34936 114645.8898 128392.1749 128845.5343 222043.9826 185135.2647 139737.2581 237585.2093 182483.7492 144803.5393 204144.7115 209699.2892 238087.0695 130104.9117 105536.777 138625.0273 190134.549 135827.5982 168927.7682 170647.0814 180362.4546 236257.6019 112866.1561 182700.3588 119736.8325 186408.2059 113169.2397 137151.0395 149491.4742 98091.71888 167647.8388 211375.5438 141370.0838 238982.3085 107573.6592 138215.6299 109160.1754 89403.03667 154960.8937 246535.5428 109832.0253 162933.6562 120847.3387 113919.292 206470.8238 0 161959.3659 228552.8655 156858.9236 153695.3965 174154.6291 235120.1439 150779.4384 122037.2258 200619.4651 185463.7418 77095.4384 249890.4716 189304.3036 139108.2613 108752.7449 148407.0091 135771.911 158573.761 217196.6585 245139.5641 118270.114 132995.5076 218340.3154 93120.02986 241005.6352 184220.2795 C07649;C10055 5-FU;Fluorouracil;5-Fluorouracil;Dehydrocycloguanandin M+NH4;M+2H Multiple InChIKey=GHASVSINZRGABV-UHFFFAOYSA-N;NA 148.0507 11.7 4;4 148.0605_59.6 119221989 377460823.9 242336875.6 232416509.4 23563670.94 34888311.02 0 0 767232.2781 4353637.506 6763119.169 15405520.73 6610273.158 3111299.573 0 2092428.651 4511229.31 0 4142802.833 0 2654689.077 6016683.669 6477445.86 4631678.278 33492421.23 25951458.45 0 6752282.273 0 0 2388635.869 2585714.039 7640172.225 2246448.441 0 386827.0356 9525357.475 7893098.012 0 5072627.211 780217.9585 2068768.487 3769758.203 1633075.271 32200124.94 47288607 211987196.4 199784419.8 319357870.4 374049396 243811105.3 238533353.3 10505128.07 12391958.18 8067163.012 5360346.743 6079676.912 5683372.277 3200290.726 9341417.141 5294388.549 8584957.187 28975828.9 7716007.966 6284788.456 6933024.475 1320749.865 8518978.846 0 7487123.862 4890396.531 14741114.92 9957844.008 12150243.54 13807693.56 2319388.31 8241114.893 3688301.925 8225286.346 6687286.744 5111873.865 3955633.021 7324109.69 14549565.42 2526676.65 9312594.968 6627184.988 8809658.464 8215808.309 9819254.764 5488064.954 11721219.8 26408331.96 28120850.9 194617969.2 199485595 317884520.9 348009259.7 230780836.5 221368714.7 8238769.528 8838306.347 5577122.508 1319424.922 15494060.93 4456915.316 4019643.177 3475837.86 6316343.547 3594004.935 4896902.937 2704997.919 9490431.91 12905267.21 5959196.598 4458963.982 7302190.793 11446261.81 5108744.402 8247827.975 9121457.688 9149128.523 3115753.841 7536629.645 18902848.21 11134883.61 4919456.212 2669003.161 24220226.05 14798246.57 13320741.12 5348395.709 6877174.742 3358913.628 11611413.81 5892934.011 4810237.302 3478403.052 4764999.441 4895767.297 24783100.78 27305565.74 229347111.2 197110809 332430671.7 298178040.7 212872207.3 197683249.8 2361741.129 2997497.158 7473381.256 0 8277874.866 0 1725460.54 4852112.251 0 0 0 5725519.32 11628084.16 12463254.36 3109609.418 3917250.606 0 9309633.238 0 2647697.491 3522297.383 7378739.253 10289983.01 5715217.235 1093123.405 9286527.051 16973655.8 1207318.695 9436473.058 1368777.021 12120411.94 10177363.16 8656480.787 6193398.222 4672864.524 0 0 19089547.39 22614200.5 210902387.5 222223809.8 336344312.9 180532724.8 C00025;C00217;C00302;C00979;C03618;C03790;C05574;C05938;C05941;C12269 L-Glutamate;L-Glutamic acid;L-Glutaminic acid;Glutamate;D-Glutamate;D-Glutamic acid;D-Glutaminic acid;D-2-Aminoglutaric acid;Glutamate;Glutaminic acid;2-Aminoglutaric acid;O-Acetyl-L-serine;O3-Acetyl-L-serine;L-threo-3-Methylaspartate;(2S3S)-3-Methylaspartate;N-(Carboxymethyl)-D-alanine;Strombine;3-Aminopentanedioate;Isoglutamate;Isoglutamic acid;3-Aminopentanedioic acid;L-4-Hydroxyglutamate semialdehyde;2-Oxo-4-hydroxy-5-aminovalerate;N-Methyl-D-aspartic acid;N-Methyl-D-aspartate;NMDA M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=WHUUTDBJXJRKMK-VKHMYHEASA-N;InChIKey=WHUUTDBJXJRKMK-GSVOUGTGSA-N;NA;InChIKey=VZXPDPZARILFQX-BYPYZUCNSA-N;NA;NA;NA;InChIKey=XCXUZPXOFFRGGP-DMTCNVIQSA-N;NA;InChIKey=HOKKHZGPKSLGJE-GSVOUGTGSA-N 148.0605 59.6 3;3;3;3;3;3;3;3;3;3 148.0734_79.5 13186039.83 5247883.506 5618336.295 4651721.971 13978961.13 13944310.42 5647390.426 9105512.449 21597988.85 15869300.71 19035584.57 43225966.84 83788525.32 13901710.95 12514638.75 29810674.51 23095306.69 5555236.475 11810837.9 17357266.9 17749174.13 17605555.11 31305069.1 19270986.54 13679401.91 13492603.64 33698936.82 17899603.97 23958342.3 20465593.3 22774430.32 14186611.53 22539663.71 23176225.13 16387175.67 34038528.83 34377752.25 41212529.31 16979228.54 22315145.17 27718464.05 30120153.46 13602052.6 19824976.39 13584582.75 13853818.32 4442933.029 4269167.3 4370153.206 10788710.79 11075807.3 11211402.79 10759291.6 10977372.92 17529434.57 12188719.51 16934817.23 15291655 14686294.2 37575276.69 17539794.36 22147384.34 32270688.45 21090674.97 20936175.66 15725209.21 12270219.96 24269977.12 20370437.38 27103398.61 17195880.62 13715886.08 10074146.23 10075378.55 20133688.57 19264741.99 15388995.55 16554696.82 13505981.02 18781004.21 18864292.43 14711598.89 21778805.65 38101628.19 17055458.11 100194334 19967010.46 15758971.28 15618085.54 21670177.09 13335999.05 19516931.62 15559219.45 14233581.58 9842557.722 10300417.09 9897250.068 6030006.802 6935901.111 6296927.251 6265071.946 6183045.388 19484844.77 12100441.05 60981299.71 12295409.73 23547193 12054471.09 14094590.55 25131338.07 39958335.35 14274420.56 17400454.57 17805058.05 18711761.61 13717594.15 15306084.87 19670216.89 21082746.8 20002693.3 5949107.724 5828790.586 24309722.79 24052722.1 45081861.12 19217434.72 22844333.59 15274264.77 45511981.69 57300949.55 18691661.82 21563301.04 32544017.32 11592712.1 50381774.37 13151765.68 13649425.18 19264639.18 14007598.96 11840463.26 11135055.91 10719942.09 6159762.272 5908311.514 6253355.543 3298064.95 4517240.744 4983074.938 3223945.2 3060240.833 10565325.09 8755350.076 11085624.5 7941911.944 22210681.77 18729612.46 21530584.1 46796329.17 20517941.95 36758369.82 17968128.7 33088846.63 17219612.82 23609658.95 25231411.62 23908238.21 13904337.72 2647866.824 2799576.251 22471653.76 26059950.42 43244810.78 10803339.55 23623677.84 45675923.78 35909433.34 21631325.54 19505257.75 35059757.4 21943396.45 53425579.5 28110103.01 20784269.93 19207564.3 33800951.05 9205237.266 9148677.864 4561551.997 4586959.243 3842773.514 19949198.42 C00303 Glutamine;2-Aminoglutaramic acid M_[+2] Unique NA 148.0734 79.5 1 148.0767_96.1 1255596.61 379808.4631 717437.7612 0 10086910.98 9161246.27 0 1326601.22 2173527.296 2665379.804 2983448.498 0 0 3774004.04 0 3385395.54 0 1227698.904 0 0 0 5089198.545 0 1741597.301 9103884.386 8891637.708 0 2564112.237 2940581.444 0 1968958.619 0 0 0 2230145.991 0 2219336.558 2058192.462 0 0 0 3864474.265 4445521.433 3586724.303 10415439.05 8011129.097 584826.6163 0 405140.7909 708412.4671 7602818.915 8486381.447 0 2879285.224 0 0 0 0 0 863738.1809 0 0 3894723.362 0 0 762594.1697 593259.604 0 1051659.597 1214875.14 1493529.435 2377376.594 2787887.899 2497692.471 1888200.877 3373853.737 1868303.416 1225547.26 1443499.577 1531132.441 1509868.577 2115515.964 3058136.063 2291567.176 2197984.238 1060666.188 1348829.821 1069158.369 2334610.889 4648905.429 2061349.391 2684326.286 10698721.59 11752486.44 6318301.383 6361133.595 0 0 1980208.825 1948323.223 0 0 0 1464923.378 1675935.263 0 0 2157001.811 0 2289598.358 2217553.972 0 0 2842548.845 0 0 1867268.15 0 0 2295403.814 3661856.664 0 2432730.875 1864206.18 0 3089611.832 2265616.701 2480714.907 0 0 0 2227940.74 0 0 4044420.291 2354535.889 0 0 3298303.751 0 6515668.658 16386529.04 0 0 1391982.485 273729.5482 0 0 0 0 4025003.987 0 0 184196.2803 0 0 2645963.814 0 0 1488128.151 6517956.019 7512915.703 5265513.962 0 0 0 0 686287.4848 0 5575261.349 6014055.674 0 649984.0034 3462236.877 0 6834725.548 4828964.54 1888020.051 0 5222015.418 5946644.804 0 3518535.44 6267840.349 0 6637670.586 0 0 0 0 1346292.724 C02366;C14639 3-Methyloxindole;13-Dihydro-3-methyl-2H-indol-2-one;2-Indanone oxime;13-Dihydro-2H-inden-2-one oxime M+H;M+H Multiple NA;NA 148.0767 96.1 3;3 148.0794_71.8 103786153.8 38789015.77 41463410.71 41498888.87 119133727.6 122547974.3 48678123.29 74065806.07 174396341 125717941.3 146602166.1 347555650.5 650273482 106289451 106145842.5 240791868.9 199649721 47214710.87 109430622.1 149671416.3 143068087.6 142002838.5 286428622.9 163941771.6 133086905.5 110917343.2 292044292.5 146150698.1 199174127.5 182470522.3 190673659.8 105933986.2 195780133 205196491.1 128789525.9 284894541.2 290806390 346754546.2 140719855 170349780.4 225758247.5 237112675.4 99769017.24 155070824.4 99203147.79 108812765.1 29118417.17 23681478.96 17808415.14 87165516.19 89086128.77 91186820.78 84147914.71 87146361.03 139672144.1 91999416.16 146258021.1 129986043.1 120244741.2 317295545.9 142702568.1 180322384.6 255816924.9 165529387.3 169124563.1 130801727.7 101159607.5 197650976.8 177414997.6 230003495.4 142570433.5 113880153.3 85498065.94 84620133.17 172596774.2 153941289.8 128066875.5 136852445.1 114967752.5 156140379.4 158451846.9 122353160.5 176811064.3 308711161.3 140651400 810888913.1 168229178 129171233.5 128770785.1 181011723.4 112912523.7 160655993.9 128207430.5 125082558.2 71176997.34 63497642.14 77351622.22 46484630.72 53095095.6 59034224.53 53262222.41 47498633.6 156572728.2 93132765.29 495712019.1 105994955.9 187960677.3 96950765.06 118315454.3 211519058.3 330425771 112944387.3 145773331.7 144384395.8 148184883.9 114307108.1 115995165.8 165932942.5 168921921.6 165082035.4 55036771.27 53246462.65 203479701.2 189958279.5 382216762 164586043.6 187253684.5 127570481.6 375876015.7 449342636.1 150288106.4 171868537 260480800.7 102105794.9 422518737.1 104858409.7 112732151.2 163958514 132142775.1 108115797.1 88171510.65 79028940.7 54733458.06 53197919.22 40041882.42 25270261.17 35881288.81 40209103.19 5505223.57 15767345.04 89220826.24 75648668.23 81707451.72 72703569.47 171569488.4 162169917.1 169836408.4 366743998.2 179938144.6 305891561 164568269.7 276347815.6 144578730.2 190322330.3 203770254.8 213423003 127913718 32428595.99 32040572.72 178603698 214801936.8 342426317.4 91057050.45 187712679.3 365637467.9 292817101.5 189915088.6 170587888.7 298657197.3 186798627.6 435150243 254698196.7 161702833.2 170061931.9 276722513.1 88907244.63 52811539.47 32763415.4 33206070.17 17064964.9 143668953.3 C00303 Glutamine;2-Aminoglutaramic acid M_[+2] Unique NA 148.0794 71.8 1 148.0826_78.6 2233115.703 771274.3394 1026923.899 792532.5086 2507654.315 2523376.048 1021825.177 1869454.28 3824530.154 3124445.177 3805058.982 8440354.151 14585531.31 3004352.904 2135195.116 5481160.617 3922536.815 1341586.19 2506794.181 2961118.138 3086870.409 3826150.403 6212782.932 4082845.888 2667310.491 2274046.132 6741515.054 3612966.647 4536812.656 4103133.408 4441391.495 2701462.418 4437942.563 4638264.65 3401783.123 6392915.269 6525299.987 7973829.071 3389521.718 4568120.864 4884544.21 5317050.52 2927901.32 3735594.186 2311409.465 2452651.042 752543.6378 785266.8078 533616.8102 1697235.16 2130092.885 2273076.348 1980368.643 1834916.005 3322644.148 2145602.042 3360282.587 2908981.897 2945910.707 6904510.825 3202016.827 4139948.086 6027380.453 3644693.309 4002109.853 3091494.912 2316079.499 4616379.8 3753593.392 5605181.757 3411097.338 2635557.736 1808493.294 1952769.98 4058792.834 3388822.195 2828906.227 3030554.774 2650012.518 3559031.447 3675610.796 2808606.886 4272099.454 6556745.507 3388951.149 17581743.68 3915782.32 3023150.476 3011479.646 4334007.588 2437170.991 3836936.243 2617529.76 2576313.207 1887150.014 1969029.803 1710429.916 1053589.285 1068092.911 1192592.998 1072856.273 1176572.285 3664453.374 1930020.921 10989121.71 2670450.636 4644597.783 2187796.381 2458948.221 4948434.368 7953450.567 2639053.967 3658455.546 3498993.195 3580938.206 2618189.657 2642035.971 4249689.198 4176850.668 4140214.264 1111643.188 1091627.64 5161402.239 4436446.884 8538323.356 3800587.88 4208100.539 3005210.756 8831946.722 10471902.59 3456974.217 3982147.209 6534706.976 2515323.847 9957763.156 2548864.911 2443221.463 4085356.625 3285103.162 2493254.934 2094473.487 2313910.88 1127994.015 1099156.767 1052292.754 654863.0762 789744.2604 979063.7458 736865.1339 575547.3334 2179362.628 1636814.632 2066843.498 1624225.711 3567520.054 3252904.301 3640986.731 9022821.582 4122326.118 6473530.5 3726372.371 6677823.25 3374357.643 3677141.666 0 4608935.971 3206366.984 608283.5184 649167.8449 4226418.317 5371903.643 8411017.232 2093850.462 4095791.071 8745814.238 6955301.725 4291303.246 3631789.644 6878358.93 4140601.625 9249409.98 5633428.476 3779593.745 3949892.714 5954352.246 1774685.675 2057273.513 837770.4164 919518.8332 711890.8333 3383057.665 C00303 Glutamine;2-Aminoglutaramic acid M_[+2] Unique NA 148.0826 78.6 1 148.0969_280.7 1052134.359 1907533.995 2463205.336 1878091.685 1541513.994 1664997.413 962849.4967 740482.2133 1292018.345 1554698.556 2215021.216 413991.2816 1234992.617 1204100.047 1494480.428 1224666.726 536010.3743 1318655.788 1601215.177 1218468.659 1681422.904 397906.2002 1052035.893 1107794.93 1053191.81 722709.1478 1001683.328 575840.8198 1049645.989 1053574.772 857412.7374 1351427.295 1664304.636 1755767.7 1747127.684 2266726.453 2441605.118 749299.1167 1117748.057 1191456.343 1128744.922 645945.6111 428898.2908 1236828.651 1270404.764 1129615.64 2002085.719 1475507.487 1976535.619 992404.0924 1496539.007 1339146.387 978841.9436 1925709.399 1031497.171 654778.4345 913249.3639 1182915.196 1767638.411 979106.1274 1256156.555 425556.9056 1810057.511 1321998.624 1272595.95 1247189.918 1717766.145 1622252.837 741872.1461 649938.0242 1156926.613 1159336.104 1175011.111 924305.2871 1882055.094 1521618.1 601101.6763 1877824.786 1186217.341 1752471.874 1624476.512 570169.826 1529353.817 614552.3965 1667187.959 1723478.698 1335335.773 1643648.969 2546378.446 442014.6679 2028591.076 1692857.562 767862.5656 520436.2328 1851159.825 852954.5416 851872.7044 1192150.272 1190428.835 1049369.667 563955.3636 1011562.773 908411.3872 1971151.12 1481416.409 1221033.675 1153589.892 614346.7359 2191359.588 1074594.779 665366.7532 996396.9324 1666413.464 1115146.581 2366988.834 2352007.32 1383809.408 1461446.661 778000.6368 473235.8554 1732281.431 1110944.193 1150894.476 1819697.5 2066528.914 1223028.588 1368477.007 266075.8543 1537174.661 2838543.92 1199951.941 1702900.251 664192.5847 699662.2454 621033.5637 1612409.961 823694.2246 701083.2399 1425053.465 1329018.79 792247.3839 788225.5157 1636375.562 655426.7711 1089762.523 1563759.796 1902572.396 871353.4564 865620.006 1316375.183 613277.2517 0 0 972936.0531 327104.1055 996436.9992 961715.6723 1401960.052 2958811.991 1632937.683 1557353.63 1686823.514 748814.8036 1462189.488 250866.8858 1740854.204 799151.0455 1300240.975 1481499.968 991223.9591 1250963.242 1183276.019 1418975.14 1485750.389 1197569.334 563920.3866 1384071.344 719632.3551 1965358.825 968604.4521 681893.2072 1386102.341 1534852.169 1428502.279 1147326.561 1070977.626 1740389.093 1443077.863 1021194.75 1485694.531 0 C06178 1-Methylpyrrolinium;1-Methyl-delta(1)-pyrrolinium M+ACN+Na Unique NA 148.0969 280.7 4 148.0982_98.2 1272641.896 1940937.285 0 0 7411755.063 8204820.732 784208.0999 1324644.194 1892868.579 2781058.456 2489886.703 1524444.657 1803761.738 2972732.871 1051671.938 2781193.4 1779829.052 1128446.597 2083603.08 1492082.86 2487864.377 4139932.172 2098866.675 2177215.75 6891177.198 6775058.045 1273205.762 1810857.637 2476959.419 2775783.384 2116007.545 2434792.529 2234101.558 1805962.9 2036773.064 2589573.698 2584988.658 1837864.335 1948694.738 1790999.408 2368358.146 3433139.721 2904180.619 2333253.676 6836508.273 7363803.744 0 0 0 0 4592557.431 4784625.449 2832895.656 2381956.516 1772777.63 0 0 878542.8253 0 1306772.643 0 0 2650740.333 0 1909265.25 0 0 0 1596510.292 2376969.823 0 0 2722086.661 2869772.053 0 0 1707402.391 0 1851456.427 1486632.052 1810858.267 1958440.662 2600840.161 1932202.477 2248426.362 1940644.247 1189112.17 0 2242340.44 3167120.189 2066576.506 2484927.624 6856259.249 8524763.658 0 6843588.536 0 0 0 0 1906897.749 1700658.036 2316662.698 0 1277431.359 0 1611788.694 2575966.467 3245229.5 3659422.519 2608892.932 2298435.648 5118147.387 3006410.125 2682959.115 1180213.4 1196025.349 2992249.851 2763251.274 1759849.593 1293828.228 1654096.278 2503470.94 1203351.343 1744588.312 2487053.651 1057939.382 3366008.941 4627883.449 2505236.569 5058382.766 1342911.137 2160201.805 1213198.159 4649987.243 1634799.179 1725552.057 2061725.74 4617995.136 2551553.622 8691952.059 7688024.74 0 0 0 2036644.136 0 0 1048672.561 621074.3302 2624941.637 812485.7436 639205.3976 512100.328 3776209.862 2807250.462 1895022.672 4451436.179 724217.4909 1236475.591 4806066.305 5156291.988 4529721.283 2047321.614 3161816.597 2741449.08 1721450.538 131767.1355 688218.4303 3169213.304 4507450.761 4054752.456 440639.294 2828119.197 6984517.57 4449739.596 4720274.56 764210.2486 0 2796400.426 3856299.841 3248930.276 2526388.876 4529241.624 4373911.858 4902043.563 4013631.925 0 0 0 0 C10144;C20310 Fagomine;N-Hydroxy-L-isoleucine M+H;M+H Multiple InChIKey=YZNNBIPIQWYLDM-UHFFFAOYNA-N;NA 148.0982 98.2 2;2 148.1098_95.8 551814665.8 330269420.4 395360037.3 377917641.5 2493395710 2458460539 383189649.4 517860571.1 830176104.9 1055899906 1105247636 720068915.3 677937606.9 957648316.3 541899745.9 1173862722 789207572.6 537630325.2 719543732.9 644190994.1 1043676820 1572086929 1019350742 721860406.1 2469583685 2519317194 608323714.5 843187046.9 1078285969 938852348.3 919913626.6 837822624.4 875836718.5 783689378.5 864244865.2 920560077.5 931123329.7 995121617.7 580836283.5 851518460.6 813114332.8 1440240258 1416076926 1294143927 2593770954 2295900312 378812662.8 391893776.8 339563542.6 434062746.1 2178184230 2182686238 1072318550 995518805.1 783720750.9 458172182.5 706679187.8 593520930.8 645786470.1 663962801 438479521.8 670511434.9 1549485077 703599852.4 866729771.2 472940236.7 426850566.5 846994417 568605198.2 571688288.8 608392183.6 862986850.7 932523365.8 894448998.2 733851969.1 1105481794 662991425.3 513258198.3 660489310 761251103.1 627919612 793078455.2 1131399038 879069159.3 867838018.5 739488253.5 713766746.6 614584623.6 835341122.3 1514623353 733062981.6 1046036827 2950381103 2977712389 1994678884 1945687805 422271445.8 78589686.3 419554038.7 387886647 598919104.7 654559923.3 948581845.7 257170874.1 691926980.9 671788663.8 580464696.9 591318326.1 1001138482 1224452949 972890250.8 675639535.2 2210253191 1247154537 626337454.2 772700382.3 599565479.8 1072615695 984421370.8 901023706.8 577514981.1 500698674 1028641653 387277594.3 923537075.9 1354708446 764814039.3 1414579834 2055777141 1277800008 2023631990 755025874.1 1125869060 607615521.2 2027390642 847670149.4 699029648.5 1085624778 1459161076 1664629433 2478664679 2594441867 367903184.1 407922550.8 198385445 184846571 155407737.4 125068291.5 343799638.9 353796656.1 1154166028 177699211.3 362542876.7 300132901.3 1093374719 1226066150 896262498.6 1235005023 552336622.1 747483971.3 1839222455 1931965546 1394042026 1177335176 983700639.4 1266312657 700787751 307027961.3 286436491.1 1624043705 1512968780 1514544981 542185943.4 1329512165 1862318078 2085521271 1565989591 756774440.7 1759577287 1485708372 1767647482 1225402084 1102905701 1606903350 1652158511 1621720104 1364885249 145661050.5 135161921.1 201321988.9 765494415.3 C11249 Cyclohexane M+ACN+Na Unique InChIKey=XDTMQSROBMDMFD-UHFFFAOYSA-N 148.1098 95.8 4 148.1161_98.3 31450733.38 38389927.92 26196252.31 26422161.61 0 1549284.708 3330285.205 0 0 2271582.085 2735624.995 7334890.407 18618615.39 0 4129231.843 3813654.638 2687056.899 2460259.597 0 3440499.278 2301479.466 0 0 1165828.175 4456561.722 4051930.963 1959289.131 471819.5817 4969353.953 4286387.178 0 2107773.751 13645503.7 0 0 0 2689068.271 2830537.328 736205.1185 2561432.577 8145375.194 0 438080.115 0 4999375.814 2519078.463 25859191.77 25206570.34 36436545.78 37429159.05 35093249.36 34475136.6 0 0 9507479.815 0 2682305.614 0 6332316.074 2589261.501 6495729.99 7400926.615 9987973.234 7571868.138 10583677.63 4577195.93 0 4716902.457 5390339.47 6983086.164 2903031.233 1246254.984 495886.8703 0 2285086.954 0 1635266.694 1101721.174 3132778.388 7596414.264 5442973.623 7882573.582 13195982.39 4904770.726 2409843.961 8966456.977 4731024.605 0 5277644.705 4112069.694 2832586.705 0 0 1030781.132 31473271.48 30697263.08 33733127.16 26344555.97 24078351.88 23279893.52 0 0 3367630.995 0 6491809.291 4105306.755 4108348.786 1228745.041 1585604.715 6969819.717 33027810.28 0 7011447.934 0 0 0 0 0 0 3134098.191 0 1142457.319 0 1129901.958 21022911.97 0 3369859.638 0 6936685.407 26879949.09 0 0 0 0 0 0 0 0 0 0 5364305.71 3394413.138 22827125.6 22172485.91 31155727.04 22593986.28 18638100.94 18272602.56 884096.9324 842619.9384 0 1576698.338 0 2051883.605 0 0 4362405.39 2316437.448 1590394.75 2614249.709 10028004.81 0 0 0 6157997.233 0 0 1137662.169 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4473148.51 3669025.146 17789016.79 17328211.93 22032884.62 45781089.06 C00047 L-Lysine;Lysine acid;26-Diaminohexanoic acid M_[+2] Unique InChIKey=KDXKERNSBIXSRK-YFKPBYRVSA-N 148.1161 98.3 1 148.1212_96.3 1328251.014 0 706991.7653 789808.4563 7264603.23 6587001.814 1090669.003 1391795.792 1994078.346 2722634.092 3057716.646 1841176.302 1454648.718 2501727.501 1704373.731 3409552.939 2049501.473 1288423.22 1971051.114 1440066.071 2906001.984 4290924.64 2581564.714 2074166.263 7289047.971 7151353.025 1564583.912 2528250.318 2728936.35 2073927.527 2427289.044 2315681.227 2598859.336 1930123.706 2450587.348 2690686.902 2651818.042 2063303.24 1629939.263 2362037.418 2020753.811 4186600.273 3226447.089 2907224.431 5857597.368 5892768.231 825695.7381 819133.7466 688302.7299 1153723.346 6270700.025 6381408.94 2498420.655 3061199.248 2087946.413 1283491.291 1921944.115 1533391.89 1576475.996 1908848.081 992169.3848 1431196.567 3213809.233 1777938.164 2283412.318 1115628.156 1060602.983 2168368.379 1563439.738 1555887.233 1672982.771 2258940.746 2460622.263 2525520.79 1969015.507 2798876.778 1846070.805 1169353.861 1735974.719 2055244.533 1574825.153 2176491.091 3242303.957 2088134.576 1998641.807 1717612.723 1823747.513 1660224.079 2223815.099 3857653.808 2078208.204 2762914.275 7821594.762 7309738.143 5698365.148 6010501.405 858647.7974 0 1270540.942 1131568.897 2016797.888 1770243.322 2586971.809 802783.2149 1690165.531 1863205.265 1669973.845 1461020.402 2653841.625 3323431.404 2613912.598 1620567.987 5716890.804 2397720.46 1742369.609 2013412.047 1723078.354 2872216.827 2682233.017 2136412.041 1663339.843 1406224.624 2581824.207 1475222.982 2293969.316 3429981.87 1798002.485 3542934.76 5099234.148 2354925.474 5191090.79 1584040.773 2516633.544 1663849.261 5301888.979 2010666.696 2100870.62 2828558.308 3829869.67 4560288.39 7048839.376 8501674.821 1015058.065 1086849.136 684524.3898 340758.1449 250947.9732 150074.271 809133.2597 813097.627 2886322.622 400126.8247 869212.7102 671774.6838 2860415.497 3552154.478 2583256.419 4167218.509 1622823.732 2083309.17 3722641.804 4953456.226 4066367.998 3299852.439 3069930.116 3372926.747 1788367.398 854105.0692 667175.2202 3924488.481 4412458.002 3697300.611 1178596.106 3010433.278 5514510.227 5468767.433 4603925.066 1675201.472 4031923.691 4053030.57 3410780.272 3386208.436 3054584.873 3989586.859 4310289.696 4834834.412 4041732.286 282020.2893 111221.7213 0 2307421.644 - - - - - 148.1212 96.3 4 148.1428_95.9 1851891.268 898921.3408 1144783.493 1233116.357 11798197.9 11454944.54 1383762.317 2108331.142 3168237.138 4300349.946 4351637.035 2547017.08 3474637.959 4569348.899 2125928.267 4908543.312 3252121.553 1921977.021 2653950.531 2414160.886 5446637.64 6624697.547 4330862.245 2964371.644 10812697.07 11096353.01 2113128.034 3476150.5 4106118.294 3270815.744 3370151.667 3286310.329 3408682.607 2782016.476 3461418.023 3452997.998 3445117.045 3747552.932 2240923.235 3410596.935 2964569.719 5507524.35 5599099.696 5027607.083 11764999.5 10471112.67 1150418.583 1069394.589 846076.822 1649631.388 10483626.03 10273901.5 4855373.385 4819003.998 3435403.169 2111804.669 3178448.872 2326044.083 2744833.748 3003470.464 1593049.936 2800014.221 6675997.762 2692787.729 3571284.953 1733774.746 1639277.227 4582422.41 1821181.448 2091362.222 2099005.958 3025145.149 3669688.398 3691818.246 2685027.556 3990917.695 2509261.487 1835135.188 2360229.813 2650577.198 2092479.891 2999713.352 4462389.734 3299510.178 2926523.774 2243334.705 2380496.671 2158447.272 3027353.713 5692694.312 2700313.16 3913431.162 12785259.68 13988611.93 8062911.125 7638754.781 1629563.78 57998.15971 2237695.137 1410417.724 3271050.523 2841976.978 3582482.901 685494.0519 2064109.868 3939812.1 1849939.393 2650058.353 4167970.983 4494969.53 3758536.958 2467967.231 8834120.02 5013190.438 3167461.494 2902030.764 1875682.686 4113180.569 3857691.698 3121527.15 2225805.05 2066958.057 3592061.44 2171260.026 3129884.697 6174026.406 2680249.633 4621668.676 8206358.189 5901972.534 8462228.844 2718952.723 3995000.379 1926380.094 8145371.088 3065512.765 2657218.136 4375891.165 6472468.016 6949969.708 13323993.43 12928353.65 1756813.379 1296156.623 219404.7707 147042.7442 0 0 1151528.734 1092341.868 4501254.881 45765.68213 928680.6724 767426.8902 4902704.904 5263519.105 3612815.121 5077964.077 1831837.448 2749173.736 7969966.287 8966439.764 7018516.989 5433023.03 4372542.393 5150358.07 2836409.237 842119.7855 814886.2396 6817309.148 6481492.677 5547387.352 1415524.887 4754752.879 8743473.939 8954373.678 7057559.224 2716704.782 7420179.406 6423160.855 6938759.02 4661805.449 4085312.012 7217099.554 7414801.84 7528003.673 6760432.541 0 0 51897.77224 2154400.529 - - - - - 148.1428 95.9 4 148.2089_79.4 1625625.853 165459.4974 276876.1442 3074680.146 1019661.428 791658.857 205025.4991 520736.7214 764527.026 773444.3433 1323998 970413.9372 1093001.376 888162.7823 794952.8412 1644713.172 798538.7791 427215.8157 1079459.649 1203617.696 1054912.626 1557813.504 266270.0787 1657803.899 654563.1882 827072.4969 1804378.556 1518501.604 2130113.974 1696580.438 1208007.865 1025974.077 1126956.436 1246984.358 1002048.474 1509579.024 1335787.496 1446046.513 836556.9171 901279.9888 997587.3546 1328309.069 1100872.413 1705566.839 952409.5622 1060345.85 0 0 1292323.404 0 0 0 427185.7628 507201.2607 824672.0759 532258.51 714096.5768 872573.2713 645725.8655 922938.8987 753715.2448 1116825.749 1652480.199 913242.9719 1021224.261 1132998.773 590153.6158 1716562.003 1239307.782 1457692.656 1111503.506 792651.3147 398378.606 398627.8807 1160781.359 1183262.601 1011206.755 939992.0532 847151.2955 1213867.266 1117581.495 957648.5908 1466354.405 2151261.542 1197583.341 2997543.972 937468.6313 885577.6922 878135.5189 1171681.018 751415.6476 961760.0224 0 651836.8882 0 0 0 1168500.644 148869.7695 327186.9348 172805.1741 462652.6843 1150890.376 581350.5695 1095440.639 827069.6894 1120766.23 709067.9973 1013629.653 884872.8429 2344292.346 908187.0212 1277232.678 1216265.18 1242503.065 777443.8439 997122.3956 1410887.209 1248475.197 1467490.385 229335.4144 324178.4463 1172596.236 1494766.806 1893409.641 1013252.28 1534193.27 868269.4656 2790203.886 2792356.94 1121596.112 1235263.434 1972108.235 809954.7438 2486339.1 798809.5614 837862.3754 1212455.917 1090725.344 749795.4656 583711.9402 624978.222 165194.6018 87891.77893 0 0 190507.1512 233951.3894 431894.2773 215537.1435 668948.0783 644688.0097 534474.1221 539463.838 1087696.548 1147159.396 1410653.603 1891065.611 1123043.072 1369357.264 1184585.127 1754187.114 0 0 0 1392068.581 909285.4241 247261.4327 237197.885 1281401.516 1768171.039 2614300.918 771056.6192 1369921.111 1910746.844 1964697.471 1487016.927 1149544.219 2250284.925 1201435.674 1858976.872 1412351.187 1285186.577 1032714.585 1325565.431 706659.0725 317506.5512 236689.3728 0 466060.6333 748514.4885 - - - - - 148.2089 79.4 4 148.5148_154.3 0 702570.4741 581491.0648 551468.0283 837779.4066 575998.8515 880849.3967 921082.4573 1352236.971 878407.3061 1019100.15 1181142.192 1393194.955 1500053.52 1172868.838 907262.4295 1042913.356 596549.4058 1270382.106 732737.2998 1137586.706 1443762.9 1018905.553 1279143.613 1410470.903 1444244.079 799168.8718 1331788.697 1274285.001 1657134.339 1223965.781 866477.7899 1659425.999 1107726.719 1492494.131 1352273.832 1680776.526 940261.8677 1197527.843 912636.7556 959520.9765 966257.1483 1441213.549 1031459.041 1871494.038 1564116.391 851924.8693 727033.5538 1030382.781 1391229.223 0 0 1180727.985 903463.5032 881154.855 1094509.584 764677.7611 930586.4062 1265570.494 630809.1759 887005.6278 1452975.474 1584084.44 1611772.965 1331262.294 938374.2615 1438125.189 985273.4649 470942.797 847691.2013 1078787.357 1334866.937 960406.9138 1241555.442 822143.5195 1715587.979 989355.8194 731224.6701 1207738.445 866473.5756 1688607.844 285087.8243 1738217.6 1510586.726 1090446.993 1492457.542 1538723.318 821606.1792 886929.303 1430841.282 930789.1439 1128596.103 1428596.175 1028743.845 1209678.253 1065354.534 1320863.04 1001160.805 869425.8226 1028628.929 847716.8002 500628.4301 1295165.023 988016.2488 1249401.692 922426.5559 711135.869 698122.1725 886947.0156 871571.4763 1370851.928 1012067.692 1257990.993 1149883.035 1058108.344 1275244.417 738007.9601 1007391.447 1047535.452 1020165.075 658164.7464 880969.4965 1331287.081 1057314.907 2479003.23 1318364.764 1191054.495 1232280.719 2002072.408 2456129.205 1502909.443 1551511.571 1612212.65 1184455.79 2003096.361 1207048.673 948987.2581 964809.5035 1374610.245 1536710.095 1020854.715 928670.5704 680669.1157 694951.9286 822866.5078 0 916467.4816 967058.4684 788159.6035 588957.8086 1173880.491 1304047.365 422236.4314 689689.6695 968877.8594 1433992.454 1164140.912 1562595.815 791705.4014 1439710.639 1553125.201 1449310.053 1011978.451 1127958.69 989921.908 1361938.301 972352.7138 773532.4985 659128.1704 1190403.786 1474460.215 1147415.119 1044866.966 1570706.105 1390713.47 1528839.103 1116637.69 1030548.776 1698070.021 1429504.761 1307958.901 1521137.944 1074731.773 614980.6451 1015504.619 1363958.813 1258286.736 544730.0413 1037661.723 1049484.493 0 C01690;C07117 Diclofenac;Meclofenamate;Meclofenamic acid M+2H;M+2H Multiple InChIKey=DCOPUUMXTXDBNB-UHFFFAOYSA-N;InChIKey=SBDNJUWAMKYJOX-UHFFFAOYSA-N 148.5148 154.3 4;4 148.5173_87.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114204.6013 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235068.0266 0 388805.8552 440909.3576 0 0 1135259.676 365314.2684 726763.6962 572688.7914 503674.5598 6087262.204 0 475949.9419 599221.3303 813588.8724 701292.8464 292378.6498 366767.9347 210791.2743 187384.4611 778019.462 499486.3377 228025.7581 0 266804.8605 937106.5082 0 0 521067.6915 496734.0197 0 2195394.586 0 0 569738.6683 0 519297.1332 0 0 0 0 0 0 0 0 0 569949.9429 436670.27 486642.4143 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 510522.0645 0 4621579.987 0 0 0 0 0 0 0 0 0 0 0 0 519932.4961 0 0 0 1479000.4 0 0 0 0 0 0 0 0 480724.4909 0 1645241.042 0 582822.6681 0 2706350.197 0 0 0 0 0 0 0 0 0 0 0 189347.648 131632.3712 0 0 0 349977.9721 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 148.5173 87.1 4 148.5363_86.7 0 0 0 138535.6771 436385.7623 235485.5275 279858.0032 244987.6336 562708.7129 385121.584 252617.4289 493917.5395 567991.9303 270755.6329 256887.1227 942495.3467 662461.8716 230297.2151 519393.8606 323326.3024 417140.1613 240650.8873 368819.0698 377669.4777 289904.2657 307583.6762 349700.0948 504600.5424 288703.2532 909149.1309 582801.8826 563680.7155 476818.1327 454141.7673 385132.4155 1333632.671 787070.0847 353893.1941 301354.2455 298033.086 560552.2029 753800.2055 252808.7863 340334.1568 260666.3021 249801.2259 97299.96662 104914.8041 0 0 0 0 219731.5158 213984.5742 511761.6924 339392.7782 263431.9635 380616.4934 390812.3301 859428.8287 388169.2162 503895.6479 581848.0666 292231.7774 189822.1908 195317.2997 254521.0617 358075.4249 652744.6462 530510.3491 497723.7102 374099.5855 255741.343 244244.747 887824.8964 476604.5701 422418.4745 526842.2712 418333.991 452365.7779 271570.1862 283636.4578 761795.9268 586853.9779 254580.742 1738956.401 402491.1319 208427.0723 699121.2128 266127.9758 491322.5459 338215.4486 321552.4376 335203.402 46591.27898 167456.0941 0 0 328856.5424 233525.3146 266958.6828 240377.818 698065.7817 596200.7997 602977.124 342431.6438 294531.8797 264275.9785 468507.5213 1129203.753 565974.5682 153903.0027 441010.9044 383731.0973 309343.4869 236746.8853 251429.79 246794.8981 473491.233 479756.356 256968.0048 292983.4409 497542.5534 575068.3385 449165.6681 435063.3277 401180.9042 577924.2499 575799.2562 869735.2037 288719.4204 490657.5738 669268.5083 210530.076 714395.7571 345431.0925 417830.8314 149913.2268 1071865.007 276369.5984 374590.0158 353184.112 306598.2355 0 0 0 28906.87049 77495.42576 252349.7205 260226.6048 504846.2387 453112.4731 207726.8516 320384.3436 289765.9443 401396.9752 792009.3626 532072.8124 453770.1137 578187.3413 233741.4516 376835.6098 1296748.225 413832.6192 807539.823 804928.7882 505495.6903 251890.191 232726.959 236054.8473 662447.5459 373912.4477 333585.0303 358817.2647 439798.7151 1140451.805 285065.1367 456835.3237 521676.2323 406504.7137 807455.7282 559380.9613 410275.1236 332374.6314 303788.6817 252854.6046 329043.2785 87277.20008 213498.8449 0 11490.73265 - - - - - 148.5363 86.7 4 148.593_96.2 0 0 0 0 1001892.782 865668.6331 0 0 0 0 133587.999 0 0 278026.3991 0 0 0 0 0 0 156732.975 368242.3075 128964.5036 0 833403.467 785502.6857 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249928.8564 162073.5828 883718.0479 844015.9351 0 0 0 0 445655.4889 1900348.263 398484.6651 382269.3924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355881.2573 360094.4223 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 409254.7284 316643.8439 0 580606.1786 590583.1958 433636.7979 547469.9799 0 0 0 0 210387.3746 231141.917 0 0 0 0 0 0 2067044.721 0 0 0 0 290079.4671 0 0 0 0 0 0 247532.6107 286938.5554 0 0 0 0 0 0 0 0 515348.4632 0 0 0 790552.68 0 0 253080.2267 0 425761.3752 645282.0113 684426.677 0 0 0 0 0 0 0 0 295748.6532 0 0 0 482416.3879 268751.3577 0 0 0 0 1326668.151 845975.4378 0 0 0 0 0 0 34175.36817 970824.5967 423465.2793 1222512.973 0 0 1095111.951 0 640680.855 0 629844.0204 368790.1671 685805.6574 0 0 514356.6855 535714.02 688844.8075 477308.2781 0 0 0 0 - - - - - 148.593 96.2 4 148.5955_30.9 0 0 0 0 0 0 945386.5374 1287713.707 8374517.772 0 0 0 4113649.744 0 2922457.528 0 0 1470112.963 0 0 0 0 0 6349721.382 0 0 3888099.583 0 5129869.907 0 3613888.515 2425987.094 1542806.403 3765134.303 0 0 4112568.919 2914325.407 1802572.369 5189235.844 0 3091416.472 0 1572871.231 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2658503.629 0 1256354.822 0 0 1609921.978 0 2941080.557 0 0 1797529.622 3234710.212 3157853.256 0 0 1163860.641 4178541.196 7185278.857 3510321.785 6363765.497 4893172.904 4476488.013 6383438.655 0 3150239.839 3669707.932 0 1967222.062 2956486.491 2432258.932 2712533.85 4663600.411 3565478.417 0 0 0 0 0 0 0 0 0 0 3113615.707 1953972.592 3455716.72 3191757.169 2004125.304 8080044.702 2715369.7 6994064.66 0 1966720.834 2118340.22 2107834.407 0 2857999.09 2506205.945 0 0 0 0 0 5850104.911 4774835.589 0 0 0 5741586.107 4864003.697 0 0 0 0 4087294.222 6328874.152 2525284.249 0 1538018.985 0 1485828.751 0 0 0 0 0 0 0 0 0 0 2494300.061 3815838.016 2744790.948 2198059.356 3073560.626 2582437.951 0 4347799.704 0 2506447.636 0 3181004.894 0 7896490.311 0 0 0 0 0 2656956.423 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4035949.594 0 0 0 0 0 0 - - - - - 148.5955 30.9 4 148.9353_57.1 42394476.94 30294987.43 29905367.44 29904693.42 57887899.2 50057229.53 47968728.94 59421556.24 52350509.4 57029610.86 66534239.44 52971551.06 41454404.04 53516402.88 37947632.03 69803412.16 46415943.37 52505508.7 57417694.57 44984780.61 51579904.52 75677683.13 44781228.64 57825401.8 50817767.19 57334817.77 55342879.09 47331511.54 66710466.4 59669494.78 54204761.34 65202346.13 61966297.62 67954036 58994997.91 48169708.44 53332101.76 61181372.78 51677181.86 52753172.35 62743780.58 66624412.55 74371846.43 68038961.28 63477201.55 51722300.43 35070086.05 27421869.06 35031746.18 33868800.91 32492038 33993660.36 43442777.04 44388710.95 58836367.4 49498630.12 48585866.37 58698489.63 46658876.89 45131499.83 53856000.45 39168305.96 60582424.54 87585031.75 69540886.22 62143078.68 55164675.43 60996823.53 63504700.55 60109750.87 51690797.93 59681703.35 46085515.86 47201684.91 59244962.06 64485416.08 61751709.29 49998155.61 56552336.32 60678972.33 63987662.28 64637241.16 63033685.79 65740836.1 60831252.62 47307043.02 60385851.94 64103697.31 46005252.31 58134070.96 60523634.47 58735570.72 51279848.12 46199879.25 29618860.54 35289721.35 27342417.86 33168604.65 27155063.77 29520013.21 41425126.68 46396335.19 64648470.04 64858837.11 61417289.6 58008006.69 58880915.71 62914318.38 61512976.18 51781998.81 61939967.83 58133542.1 65781257.37 54658435.67 55514493.74 55389328.5 59880299.23 64363086.47 60983875.96 55964007.41 41360707.62 39959648.78 53939798.55 60536234.29 51458857.16 62524552.7 61947582.75 59151640.91 68314338.76 63609422.53 67973883.37 56774845.67 47917314.52 57895887.12 58775258.61 63337787.76 62332829.07 53253128.81 64549390.3 52583408.85 49853172.73 39227941.94 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0 1652165.395 0 0 1656352.694 0 45281351.44 48699121.29 17998262.59 2031539.076 C14873 Thiodiacetic acid sulfoxide M+H-H2O Unique NA 148.9903 17.2 4 149.012_22.4 0 9482933.346 31439977.49 24864619.76 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26937737.82 24367952.63 10513643.99 9701969.437 38501523.13 31599695.2 884987.616 866630.262 844811.0866 843028.0243 876757.4023 820834.9221 0 1489770.294 1003687.379 0 0 0 0 3369485.98 0 0 0 842223.847 0 0 977958.2264 817777.4492 790727.2971 0 0 772584.8076 807552.6116 865052.5031 0 986651.5461 0 0 771281.5398 784263.631 809836.6767 803967.0171 768357.2272 1275092.339 772808.8855 0 762592.0446 889830.4111 35089619.41 35113867.11 10259134.95 12445188.25 38339111.53 35204549.37 928737.755 945550.5227 908054.7251 899430.0055 1179137.704 1085137.109 0 1090509.969 0 915975.5098 0 855539.3818 0 0 902134.2779 850880.3888 946754.7719 832467.9029 0 0 902444.767 906570.5206 886765.7998 0 863985.4965 0 865518.9966 0 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15294349.02 7463139.662 45428348.64 6163279.137 24546451.8 27252694.31 7790501.903 18526684.85 2668931.289 52535759.22 12618512.1 1060140.146 2939149.227 1880067.261 9805029.19 965603.5042 804874.6186 16937601.89 20413190.65 108213362 96737109.73 78217175.97 68401491.27 58211886.4 112856607.3 40715902.84 0 0 30607485.7 0 0 8851725.733 18137282.14 0 39225698.01 65725745.25 0 36653632.41 0 19624495.97 24650271.33 36646988.18 40210144.82 0 0 0 0 0 34190131.37 28098269.77 0 43738504.38 16969358.76 30790646.49 7819683.888 57082072.6 0 0 37351035.33 0 0 39430785.08 36648881.13 38435018.46 62274517.32 82491408.59 51912178.43 53822783.27 - - - - - 149.0234 208.2 4 149.0234_21.7 162267296.1 4423856011 11795365891 11526636917 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11281423982 11150820028 4701483133 3201662597 12493493218 11824634115 110109811.8 99318799.67 100564587 86652449.73 91419031.62 91748118.08 84169168.03 101712083.1 85405657.99 88396163.3 113146383.6 87804808.59 99182650.54 83866593.95 85948914.16 88693381.33 82602923.09 85017167.47 81187332.23 92808842.76 90863524.68 89522118.88 105950926.1 93569796.69 91146879.18 88129983.82 90507690.77 94460386.88 95744219.9 87480418.59 91159609.02 96841861.23 98583568.93 102797226.7 92370193.95 99815237.47 94807512.59 82760927.16 86622902.92 96345202.91 91899938.24 90667090.38 11429041973 11115006853 3181988930 3592042833 12006726512 11805888445 78590566.01 47495732.57 44709944.14 51061524.47 56811305.48 63288365.45 43188050.14 48094508.33 39940253.8 48322769.38 44756595.98 47974651.64 44498322.89 54484955.11 44578357.92 42343834.11 66901056.47 39664883.91 48313174.95 57664164.74 48654141.91 47230337.15 37998272.18 77952156.43 44384397.34 56053561.12 44142239.58 66505903.56 48189816.54 66605529.38 43116282.68 55975788.11 42938953.14 53226796.68 55178303.79 53110539.81 43885030.75 45367778.56 45199853.43 42223270.22 50123639.65 46552574.94 11438972408 11082214154 3832998886 3969221722 11384642663 11407560934 20896441.29 4841287.744 0 0 0 0 0 0 0 4035886.049 0 0 0 0 0 0 0 0 15779683.28 0 0 17115803.13 0 0 0 0 0 0 19244938.76 0 0 0 0 0 0 0 0 0 0 11031724443 11096848478 4114503207 296552243.9 C01606;C03590;C06337;C14096;C14100 Phthalate;o-Phthalic acid;12-Benzenedicarboxylic acid;4-Hydroxyphenylglyoxylate;4-Hydroxybenzoylformate;4-Hydroxyphenylglyoxylic acid;2-(4-Hydroxyphenyl)-2-oxoacetate;Terephthalate;Terephthalic acid;14-Benzenedicarboxylic acid;3-Formylsalicylic acid;2-Hydroxyisophthalaldehydic acid;4-Formylsalicylic acid;4-Formyl-2-hydroxybenzoic acid M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O Multiple InChIKey=XNGIFLGASWRNHJ-UHFFFAOYSA-N;NA;InChIKey=KKEYFWRCBNTPAC-UHFFFAOYSA-N;NA;NA 149.0234 21.7 2;2;2;2;2 149.0267_82.1 1065552.77 979160.6036 0 696098.3407 302512.6904 292173.8453 97720.38916 0 188122.2418 644860.792 0 506925.7001 2946780.471 258344.1448 0 0 0 0 0 0 0 0 112491.589 221877.7959 334115.4559 343172.1824 289794.2221 0 135618.4217 0 200045.1117 66942.60285 2220550.983 303536.627 153460.7374 407631.3765 4403963.993 1401904.388 408011.015 635964.8509 925598.7234 697699.9479 0 104449.0826 345243.1903 341278.1541 0 0 1257609.831 1598919.541 915189.6768 0 0 546465.3802 469979.3256 0 0 0 0 3578060.351 77723.00555 390646.4351 1885196.942 1452293.842 515445.8808 897289.364 0 360008.8245 1385245.197 1641354.297 241346.5938 1226965.292 0 0 0 57779.20384 0 487939.4523 499039.6891 0 425240.9666 1139255.999 1710231.714 1347397.402 76941.74372 3545060.857 457001.8519 0 0 423237.967 0 109900.1344 157528.5794 180201.4296 593141.4035 0 1355851.716 1086470.676 765979.5796 673607.2916 0 154852.9036 879255.4964 540377.2374 3107259.516 535770.5225 466393.6318 415067.1468 764469.776 839619.9703 2118911.951 0 516703.5776 201676.1889 614416.3044 0 429626.9034 233876.6588 265479.779 396352.3439 99228.54023 110277.1345 0 352042.1057 418432.4381 0 627438.3368 0 3852924.907 1312481.951 430760.4433 252082.0526 440981.675 428369.905 1317880.32 847418.7546 268815.0603 1335257.212 219612.8229 749143.4365 316038.5414 302053.1521 0 0 1153820.186 852553.76 700373.2747 0 1012657.875 668325.6172 0 0 0 269690.4393 614036.6633 1685332.48 715537.8706 2113224.97 0 973647.2394 1107736.117 424331.0772 0 0 0 271983.5005 176575.7307 0 315106.7496 249888.8456 208870.7835 2534737.722 269011.765 0 867172.856 381313.5696 0 286560.3664 0 212786.2119 1060977.422 454618.7039 720216.101 528289.2782 351351.813 348317.5637 325897.3713 724815.5241 661579.1095 931510.5784 1898388.651 C01180 4-Methylthio-2-oxobutanoic acid;4-Methylthio-2-oxobutanoate;2-Keto-4-methylthiobutyric acid;2-Oxo-4-methylthiobutanoate;2-Oxo-4-methylthiobutanoic acid M+H Unique InChIKey=SXFSQZDSUWACKX-UHFFFAOYSA-N 149.0267 82.1 3 149.0304_110.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2418857.841 0 0 0 1860703.104 0 0 0 0 0 0 0 0 0 3578025.806 0 0 0 0 0 1856140.153 0 0 0 0 0 0 0 0 0 0 0 0 1320424.011 0 0 0 0 0 0 0 0 0 0 0 0 0 1502520.698 1113949.234 0 1124936.754 0 0 1162999.014 1535904.931 0 0 1095766.573 0 2250061.801 2754250.417 0 1176343.87 0 1838679.853 0 1750751.317 1159040.931 0 1182707.249 0 0 1420816.241 0 0 0 0 0 0 0 0 0 0 2027227.323 0 0 0 0 2696778.054 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3352075.918 5933661.356 0 2847576.587 8155246.758 6703937.484 3147313.901 1719417.835 5300446.214 228566.3467 4878569.859 0 0 0 730272.5634 927294.6792 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1076315.448 0 0 1196068.597 0 0 2426720.923 4925047.231 0 2335038.369 0 2742225.061 0 0 0 2569230.678 0 0 0 0 3189751.298 5377368.617 3311955.725 0 0 1408695.725 0 0 0 1987464.501 2360507.838 943619.0323 0 0 0 0 0 C03401;C06393 3-Amino-L-alanine;L-23-Diaminopropanoate;L-23-Diaminopropionate;L-23-Diaminopropionic acid;L-23-Diaminopropanoic acid;(S)-23-Diaminopropanoate;23-Diaminopropanoate;23-Diaminopropionate;23-Diaminopropionic acid;23-Diaminopropanoic acid M+2Na-H;M+2Na-H Multiple InChIKey=PECYZEOJVXMISF-REOHCLBHSA-N;NA 149.0304 110.9 4;4 149.0321_119.8 0 1351010.624 11629795.32 7404743.289 28060023.79 27366235.69 0 2858415.657 9780094.495 15692711.47 18485746.05 12072808.1 15577502.17 13261053.86 3161203.608 18536515.79 6620848.108 1017644.46 12248242.59 3437395.89 11271454.65 19385654.49 986738.9255 1784715.281 30355716.14 25483345.81 2127717.327 11938659.87 9841911.739 7780915.203 4215803.159 4306996.09 20184932.41 7319250.454 13532762.47 11345621.85 8610302.19 6194951.279 1545865.1 2759345.862 2632425.376 16284481.68 25012512.56 17373926.74 39594680.77 37496553.88 12903719.2 11185762.64 282569.6525 2502411.819 10592924.76 10997402.02 4753190.185 4349127.798 8480830.87 4410643.089 5616508.594 5253025.492 7476174.704 6976976.69 4102792.943 4196440.239 19668545.24 5925409.327 11278664.13 3946552.952 5404716.887 9113637.104 5756346.19 6252084.053 5372496.544 7540791.276 3886378.498 3374120.72 6189044.938 27310213.37 7135968.554 4474123.103 6739630.972 11709176.53 7515937.656 5511580.904 33434822.44 20670217.64 16804789.27 17217608.12 16798268.85 7359629.834 5874574.206 25360571.5 6364320.888 16579858.14 42186845.02 39308368.22 11940244.76 10830262.59 2461732.364 0 5584610.646 5366470.946 957915.6961 669652.823 40070220.29 3618168.108 9266394.232 6236372.489 5893364.529 4009202.358 11414552.88 6815158.71 18331436.99 2724433.526 32956209.99 17489547.5 3005907.204 2704546.377 4301431.69 13887211.95 11777084.13 14636665.61 539754.3778 304147.9958 6076915.537 7967131.392 13160317.32 28467320.81 3415209.473 9320532.717 26920309.02 18660646.68 26895894.06 8556631.212 11821660.96 3359196.325 13507853.54 5558037.154 2539135.393 6069232.665 22095822.3 6712928.111 28981686.47 26239469.1 5553421.58 4546780.741 0 0 5526727.525 5347989.481 0 0 27491708.45 0 0 45109.53265 8010051.238 12929123.16 8473115.638 22050717.22 5262736.464 10889702.34 25318677.15 20045587.28 37526251.85 19253911.07 11792637.84 18408978.05 11762607.34 0 0 23001303.51 22557555.97 11111861.05 461005.5544 22707834.64 25854015.49 22374253.03 18528582.44 7160629.292 18044113.27 10683282.4 6412805.454 16978884.32 10444581.31 11052247.56 13087491.88 20247092.41 19337465.78 6474862.424 5261614.917 0 0 C00178;C02835 Thymine;5-Methyluracil;Imidazole-4-acetate;Imidazoleacetic acid;4-Imidazoleacetate M+Na;M+Na Multiple InChIKey=RWQNBRDOKXIBIV-UHFFFAOYSA-N;PRJKNHOMHKJCEJ-UHFFFAOYSA-N 149.0321 119.8 4;4 149.0344_23.5 0 9777939.694 35628873.47 31215670.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29898227 29242107.16 11258878.38 11663819.32 37247756.05 42146601.44 2202931.201 2285340.66 2267353.018 0 0 0 0 0 2280530.679 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2235041.916 0 0 2541923.763 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2262613.907 37614308.56 36991611.64 11900473.99 10293109.79 35651752.97 39374778.3 713705.0381 738105.5749 0 0 0 0 0 751828.7349 0 0 0 0 0 0 731607.2156 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34256896.29 32083393.15 9414785.528 11040074.59 36438903.64 33142632.56 580378.0724 523816.3179 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1380285.649 0 32244995.85 37069575.15 12559538.88 790512.9979 C10483;C12114 Phaseolic acid;4-Hydroxy-3-nitrosobenzamide M+2H;M+H-H2O Multiple NA;NA 149.0344 23.5 4;4 149.0451_28.4 1401072.745 329829.6614 0 2324490.258 2645821.621 2715005.112 3029553.404 474593.1475 417823.0036 1159097.365 2150995.89 5521870.102 871079.9989 395264.8066 2134732.088 0 4329759.699 706144.4349 0 1270355.474 1623225.383 0 1124144.719 2407798.661 3007400.674 2890746.683 0 2275710.983 224757.6355 0 1621668.814 1253107.129 631038.4487 817643.1445 948228.1273 0 1351588.875 0 1908529.013 3319805.562 0 886600.844 421528.4764 1255515.673 707554.19 987221.6204 0 3963184.872 4323838.473 0 4061418.036 4260275.15 833273.4464 798512.4256 0 1316122.275 1477810.599 1441795.151 1064280.1 3465086.416 0 0 0 4279749.759 486307.8136 1282774.381 3547486.33 2184004.484 2199114.191 1225732.56 0 1884240.225 3958072.515 4822596.554 391275.1515 2859482.79 1419693.886 1104391.661 0 1553248.792 2669508.519 1239118.942 1516102.38 1487403.864 2452245.516 3495321.521 2686700.107 1642551.525 2709720.136 1654231.557 2248133.288 1103441.002 1714713.084 3301974.676 3130951.329 3517398.094 4873981.494 0 2311333.962 1973776.731 388968.2997 1677308.022 0 1343220.557 1233803.935 3332454.73 3188526.127 4284323.906 5944832.166 840697.6409 85732.02019 0 0 661795.1221 0 0 0 0 890867.2301 1351307.211 4031721.821 5856970.994 4729614.923 1886236.607 1310057.974 757279.1052 779575.2176 1522249.856 1248827.644 1050395.485 772580.0149 1756915.915 3960988.143 3491733.81 1750053.402 1405051.423 1384238.541 1427347.536 2436844.584 1716247.005 885663.9142 1428824.665 1413673.794 0 3073070.966 0 1676111.023 0 630433.6865 1158931.031 0 1670918.144 3331604.324 622643.1576 951343.8797 1260900.953 253000.474 2849788.029 1205239.738 3720849.192 514388.7461 818469.4821 1086687.914 1689353.416 0 2034527.525 389260.9063 4071925.632 4242338.072 2473547.009 397910.6847 690327.0078 1553263.892 4763606.963 2664874.577 2898113.62 1255555.856 730623.2548 2102595.415 1814463.91 1455067.944 2646850.776 2984126.244 1246245.034 657415.4657 941744.2205 1478373.911 1125235.541 5105357.52 2645404.709 1196082.344 C00652;C00684;C00815;C01087;C01114;C02266;C02612;C02614;C02630;C02753;C02994;C03196;C03826;C05405;C06029;C06031;C06032 D-Arabinono-14-lactone;2-Dehydro-3-deoxy-L-arabinonate;2-Dehydro-3-deoxy-L-pentonate;Citramalate;Citramalic acid;alpha-Hydroxypyrotartaric acid;2-Methylmalic acid;(R)-2-Hydroxyglutarate;(R)-Hydroxyglutarate;L-Arabinono-14-lactone;L-Arabonolactone;D-Xylonolactone;D-Xylono-15-lactone;(R)-2-Methylmalate;(R)-2-Methylmalic acid;(R)-Citramalate;(R)-Citramalic acid;(R)-alpha-Hydroxypyrotartaric acid;D-Citramalate;D-Citramalic acid;D-alpha-Hydroxypyrotartaric acid;(2R)-2-Hydroxy-2-methylbutanedioate;(S)-2-Methylmalate;(S)-2-Methylmalic acid;(S)-Citramalate;(S)-Citramalic acid;(S)-alpha-Hydroxypyrotartaric acid;L-Citramalate;L-Citramalic acid;L-alpha-Hydroxypyrotartaric acid;(2S)-2-Hydroxy-2-methylbutanedioate;(S)-2-Hydroxy-2-methylsuccinic acid;2-Hydroxyglutarate;alpha-Hydroxyglutarate;D-Xylono-14-lactone;L-Xylono-14-lactone;(S)-2-Hydroxyglutarate;2-Dehydro-3-deoxy-D-xylonate;2-Dehydro-3-deoxy-D-arabinonate;2-Dehydro-3-deoxy-D-pentonate;(4S)-45-Dihydroxy-2-oxopentanoate;L-Arabinono-15-lactone;L-threo-3-Methylmalate;D-threo-3-Methylmalate;D-erythro-3-Methylmalate;(2R3S)-3-Methylmalate M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;InChIKey=XFTRTWQBIOMVPK-UHFFFAOYSA-N;InChIKey=HWXBTNAVRSUOJR-GSVOUGTGSA-N;NA;InChIKey=XXBSUZSONOQQGK-FLRLBIABSA-N;NA;NA;InChIKey=HWXBTNAVRSUOJR-UHFFFAOYSA-N;NA;NA;InChIKey=HWXBTNAVRSUOJR-VKHMYHEASA-N;NA;NA;NA;NA;NA 149.0451 28.4 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 149.0541_207 2709639.161 10593605.3 7309781.268 7365935.518 12663482 4228563.807 7609284.753 14494208.8 24474458.26 7928940.254 23854761.33 14931770.33 4564728.534 5938876.102 25587891.5 3331761.225 10430361.45 6334332.558 0 13689245.3 11204157.36 0 11367279.09 8122411.603 4393238.14 0 7015820.744 947880.9412 9371441.606 9833547.482 0 307220.167 7099724.545 0 0 813190.2226 3359657.456 0 0 8880044.636 0 0 0 0 0 7551627.559 8796849.671 6660911.148 11048041.52 7955876.353 3313204.3 23696665.3 10450501.97 0 0 6833515.767 47436980.97 0 22047712.26 0 0 0 2265140.636 13219018.32 13016669.75 7635247.464 6893173.558 5149408.37 3258090.229 5115650.247 6549207.358 6749293.498 2975008.82 0 2111630.357 3666398.061 7000905.187 23058070.3 0 2843907.29 25109687.99 0 24442736.84 7523399.588 3663071.58 19154425.08 7552224.733 7419947.487 7854068.302 29427370.24 5312989.244 6487397.478 7203627.796 5796721.243 3956166.676 19314802.56 6308068.261 24620347.06 7235966.014 0 6051731.069 8902707.023 5550105.402 11250046.2 11452331.75 0 4046376.76 1965826.686 9815404.876 0 7506868.057 16550489.13 5090257.609 4629763.652 11641067.19 10225164.11 9295621.681 10663357.66 0 0 0 0 13190763.02 10999035.61 0 11751304.86 6484552.7 2255394.726 0 0 7655585.724 36064763.67 9733332.222 21484800.09 0 12488221.95 0 0 6366562.659 0 9895781.794 6766321.397 0 1214409.786 38326290.72 640718.3425 0 12789725.74 10130723.34 16095236.77 25765305.24 7378185.14 2588757.976 7982831.085 0 9901075.014 0 1233710.762 0 6064389.218 15698750.49 16836620.1 13091973.22 16701124.26 3069805.578 0 5375332.029 0 30647478.71 4727393.315 9422471.882 23650470.36 14393022.03 9544745.992 0 7422699.159 6558028.85 14107227.06 18169038.43 0 4561391.639 0 0 0 30416262.33 0 15139816.04 0 0 20453253.27 29236786.29 C00202;C12331 Isoflurophate;Diisopropyl fluorophosphate;DFP;23910-Tetrahydroxyberberine M+H-2H2O;M+2H Multiple InChIKey=MUCZHBLJLSDCSD-UHFFFAOYSA-N;NA 149.0541 207 4;4 149.0564_25 0 15488327.45 48620483.27 46962751.14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41979959.43 40452921.5 13523613.89 14410004.46 53066604.09 46632088.01 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40606630.73 38816273.08 16356113.68 12559008.68 48655236.63 46881897.51 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44529426.27 43599498.53 12459216.41 10971940.03 47843429.73 46342081.25 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 39132801.88 42830914.48 10876718.14 0 C03015;C03124;C20631 O-Carbamoyl-L-serine;beta-L-Aspartylhydroxamate;(2S3S)-3-Hydroxyasparagine M+H;M+H;M+H Multiple NA;InChIKey=ZBYVTTSIVDYQSO-REOHCLBHSA-N;NA 149.0564 25 3;3;3 149.0598_276.4 1200467.849 1387026.982 1050361.212 2117939.915 2084506.749 1703706.175 1297233.886 1751808.268 1740994.898 1816145.835 1761297.753 755427.1796 1947480.087 3353699.912 3214685.386 2852376.418 3692112.626 2392887.662 1505804.992 2098539.339 2400339.82 1893196.473 1069965.172 1676513.304 1307065.253 866068.9768 1398663.778 3348436.963 3769666.631 2265292.292 3698080.871 1751869.661 1289135.207 1265376.579 1787858.069 2285267.812 1960151.258 1711499.051 1095798.079 1354089.618 3071629.086 4961683.75 4981775.074 1978359.466 2993580.153 1452909.275 1582682.216 605370.0059 1261117.163 1681522.806 1560395.593 2620041.499 2305633.455 1097661.371 3819225.113 5793304.205 4827534.915 2251468.747 1955050.327 2384547.738 1749802.049 1624741.71 1448586.681 2600216.701 2488433.425 1346145.205 1383503.503 1612298.201 1107530.507 757640.6433 1162068.019 801643.5267 1494089.679 1234578.418 1451542.401 441697.234 3091185.692 2698213.736 2493101.477 3855548.678 1927189.43 2249653.512 2816857.73 1691359.896 1268096.524 1397684.624 1699508.512 1902375.051 1631553.647 1414889.473 1716015.825 1413103.436 1750536.974 1763197.327 4565255.582 3189144.628 1402564.536 1301861.497 1752428.32 1351784.986 1079632.346 1890742.679 942633.5648 1223444.32 1473892.757 1424386.269 1294130.62 2297803.613 597091.6398 3965331.745 2887905.012 3733406.842 3376613.153 2709541.252 2267610.076 3479686.799 2339318.974 1938571.611 1313035.593 1275209.724 1152022.387 423870.2387 1838827.955 871472.2344 1916355.047 1632780.092 1091168.244 1770248.066 4294294.488 3427333.667 4133456.786 1477000.535 1304799.256 1898434.811 1373493.789 2189227.398 1132208.398 565695.4001 1815041.402 1444935.892 2318724.413 4265968.52 3355355.142 3845580.904 3060044.016 3007422.226 1813750.859 1176613.172 1683708.644 1926100.548 891069.0816 1909578.638 1265225.538 1279120.386 871943.5492 2972139.157 3601896.65 3456536.026 1880166.314 1816643.461 1706420.891 2215188.321 1219126.872 1197721.683 1011785.557 1352899.243 1163624.099 1191306.739 1199110.258 3226040.247 4496344.415 3688685.571 4397089.105 2127075.548 1376359.48 2612329.562 1968737.397 1475008.317 1058517.111 2458078.069 481810.7819 895634.6915 2279646.686 3657928.753 3349951.6 4676434.811 2675688.333 1337928.94 1574077.679 1028357.847 1565951.943 - - - - - 149.0598 276.4 4 149.0598_40.7 12941398.27 23747239.1 14307730.48 14423741.91 2413709.348 2184486.279 1615660.051 1707825.903 2227371.773 9585989.339 7492980.853 9078199.021 15860013.99 11568553.25 6086581.331 13937683.04 14552202.25 2049180.65 3547687.214 5396019.766 8959064 3277152.14 6225212.705 5016685.441 1713847.528 1890429.075 10498195.23 7207622.442 9815381.485 2142428.129 5430387.906 14114943.24 10414300.14 7214248.536 6102368.007 17762828.2 15097906.65 9178750.573 2642568.868 2924864.506 606353.9878 6516322.751 5810173.326 3314942.592 1621222.227 1504072.027 12990648.22 12792757.92 22206844.46 17771665.6 12645666.41 12547443.69 3462968.698 3605938.935 6554921.407 25972397.04 7626355.129 10352083.77 4514968.638 16369992.07 4405818.046 4976103.254 3912442.064 3309516.019 4286836.297 3392463.57 4323057.977 8144649.349 5501453.471 6438875.954 4831983.006 3668641.508 3089628.284 3103833.405 6756329.311 5281803.152 3724545.107 4906346.522 5137688.112 10498478 6725759.658 4998930.396 5191878.947 27473671.22 6087843.126 21839069.59 5472905.068 7057725.704 3617390.033 6906771.864 4072527.067 14420923.28 3965702.536 3764730.864 10485580.97 10662118.11 15010661.26 13287805.87 10255814.33 10118617.34 2418072.403 2516104.452 8055614.782 3050656.384 18972321.94 3606348.883 3922469.106 2806165.572 5056324.655 5085047.381 33186238.73 3471097.072 5696413.135 7114346.55 5947265.456 9472024.822 5143320.607 7796871.18 9229113.423 4221281.566 2315759.248 2311716.912 9686569.213 8861602.574 15670161.79 19232249.64 4010447.547 4441187.009 18180010.72 14523532.06 3537181.177 6144389.399 10369904.56 5385331.441 11285330.84 5045782.848 8684435.703 7388207.872 4033502.535 3368113.901 3108735.915 3086876.907 9432453.908 9095623.453 13229594.77 17420082.58 12956775.66 13132008.25 1942869.481 1888879.372 6185250.367 3912849.395 3502868.83 4184404.975 3979892.697 5170730.821 2766333.979 4581139.092 8638983.831 21087656.95 3257920.728 6473113.673 8631286.594 5021879.957 3262896.162 6269406.905 8176325.745 1878683.943 1964166.323 10075496.47 8701014.074 6342044.738 6136305.383 5393549.635 7619540.157 23837202.78 4435507.702 5474098.481 4371068.198 12060297.51 6708810.811 21754094.06 5540774.943 2805555.125 5038857.231 3121095.219 2622015.604 13032290.5 13047545.16 18088613.85 16775743.12 C00423;C02274;C05608;C07720;C07728;C10438;C17268 trans-Cinnamate;trans-Cinnamic acid;(E)-Cinnamate;(2E)-3-Phenylprop-2-enoate;Dihydrocoumarin;34-Dihydrocoumarin;4-Hydroxycinnamyl aldehyde;p-Coumaraldehyde;3-Hydroxy-1-indanone;3-Isochromanone;14-Dihydro-3H-2-benzopyran-3-one;Cinnamic acid;Benzeneacrylic acid;Pyruvophenone;1-Phenyl-12-propanedione M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=WBYWAXJHAXSJNI-VOTSOKGWSA-N;InChIKey=VMUXSMXIQBNMGZ-UHFFFAOYSA-N;InChIKey=CJXMVKYNVIGQBS-OWOJBTEDSA-N;NA;NA;InChIKey=WBYWAXJHAXSJNI-SREVYHEPSA-N;InChIKey=BVQVLAIMHVDZEL-UHFFFAOYSA-N 149.0598 40.7 2;2;2;2;2;2;2 149.0639_72.2 7474968.745 22733723.62 15281609.79 12810828.14 1334260.125 1396113.723 0 0 5937950.871 0 746040.0476 503825.8916 437517.7358 0 0 0 412731.7969 0 473319.1756 0 3989268.733 0 428648.574 0 1362383.767 1432711.128 268664.8615 472401.0546 2368783.586 0 0 0 420940.5821 526624.0416 355522.5342 327090.6317 652407.8884 515395.8012 299661.0047 0 0 0 454585.5797 569367.1286 1243500.811 1393103.223 14598066.43 14397798.02 20960142.68 18638552.6 10861213.32 12378442 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1462166.921 11841066.18 0 0 0 0 0 8173716.553 9829040.933 14761367.36 20608357.58 11836518.76 12902270.59 0 0 4488463.605 0 0 0 0 0 0 0 6952168.116 0 0 0 0 4539791.996 0 0 2492260.686 0 0 0 0 0 0 0 0 0 0 0 1688064.876 4734925.079 0 0 9524346.962 0 0 0 0 761089.5912 0 0 10902843.13 12148410.64 16029095.94 16569727.59 12452198.27 10947590.71 109103.2207 181171.5954 208936.4186 0 411094.573 0 0 0 0 11778507.98 0 0 5420468.917 0 0 0 0 0 0 262465.4296 173052.1195 1726434.577 251340.7484 397047.1781 8009503.178 489224.1716 437471.4953 780505.0019 142457.0668 0 215159.8619 3046070.1 168526.5587 644629.5375 2745710.722 0 0 681083.4118 812575.5498 11362886.92 10185188.29 16716311.88 9503027.303 C20319 Hydronitroxide radical M+H-2H2O Unique NA 149.0639 72.2 4 149.071_10.8 0 0 0 0 0 0 0 1231054.171 0 0 800662.201 1067209.817 1920114.328 1203087.723 1069219.195 1025418.367 1148204.453 827759.4427 1493795.255 0 0 0 492701.2984 0 0 0 0 1223303.053 0 0 0 0 998028.2322 0 0 0 0 9444.234649 0 0 0 539921.833 37868.15902 0 33620.39256 0 0 0 0 424906.5091 0 0 316459.3453 411054.0863 399076.0497 2181826.271 569734.8928 411637.3957 468271.0033 420576.7757 354469.3226 412746.7166 447392.0981 423239.7097 235422.5544 264587.0824 184185.2628 111909.3838 175191.4029 227883.6804 219873.2744 225904.5616 203155.4971 222641.4107 1499525.292 157392.4838 218513.1586 292244.0234 236081.0083 321146.4848 291815.6996 316501.6141 235704.3464 162234.6089 208346.1049 182021.1006 293173.9368 170885.6218 212309.0391 210306.4376 133585.7602 219367.9275 222787.0032 231731.0799 320711.1162 0 0 0 223391.6401 0 219137.1399 225997.815 635376.6055 198141.9812 1377314.386 233475.4213 223160.5954 193818.8101 197436.6637 215993.3376 230425.9863 213614.8846 222836.5127 254579.789 224464.0151 217887.1064 707852.191 223626.8936 217854.986 208809.4659 233059.408 222867.7469 222629.6136 192259.757 312772.2514 209390.2896 211554.0903 229900.0994 226202.2773 3941399.92 227728.9885 231550.6399 212740.9909 235102.9238 222314.6131 206294.7785 475574.1143 218841.4116 211416.7484 206865.8553 230723.7083 246005.8835 0 0 245781.9275 372863.9167 0 0 183463.5842 456042.608 221271.8763 301162.4023 343510.4259 283194.1273 283307.957 391842.6409 359780.7875 290353.6247 330021.3226 1770432.805 260414.7238 348679.3049 351775.6978 251542.7338 257874.5826 183120.4128 291006.3233 182663.9724 396973.3897 276613.311 359640.6031 455526.7294 375461.2532 308229.9388 245679.6617 204053.8681 248785.0264 373511.0079 283967.9451 256140.782 261255.8302 273230.942 401339.2925 425489.1387 373478.4851 383493.2583 355071.7133 326591.8516 278277.5802 0 303839.3635 C02638;C09747;C14537;C16632 3-Fluoro-D-alanine;(S)-3-Fluoroalanine;Vomitoxin;Deoxynivalenol;DON;Trimethylolpropane triacrylate;2-Ethyl-2-(hydroxymethyl)-13-propanediol triacrylate;TMPTA;alpha-Fluoro-beta-alanine;3-Amino-2-fluoropropionic acid M+ACN+H;M+2H;M+2H;M+ACN+H Multiple NA;InChIKey=LINOMUASTDIRTM-UHFFFAOYNA-N;NA;NA 149.071 10.8 4;4;4;4 149.0768_78.8 426648.9931 0 0 0 404849.1565 657929.5895 484690.7486 224406.4299 872629.5054 935654.1312 782064.8557 1980368.942 3914183.172 629207.7831 512442.6515 1071733.501 898302.589 1146592.222 769125.7348 704976.9831 755768.8691 897370.1799 1362048.394 808588.9924 564201.6113 573865.9815 1338802.899 718396.1037 1035396.784 2477560.146 1075933.232 610453.1322 934907.7795 1022108.541 888081.4616 1557011.375 1709910.187 1762433.538 654280.6018 1297211.301 1338500.821 1321137.002 804147.6692 724630.4396 592728.1636 475252.0525 0 0 0 0 0 0 649422.5246 532971.589 699584.8136 549442.3543 740466.2237 716104.2945 647766.5736 2061536.03 792543.5248 1017321.606 1853149.032 838163.183 939296.6657 643450.5269 549765.2365 1148910.616 1286086.43 1303676.143 838405.6279 411564.1293 370717.4621 390186.3108 879077.8255 692420.6066 834927.9418 643099.6994 717111.4602 909227.4642 995444.1698 714842.9771 1072995.172 1963099.652 686205.4087 5014832.814 924573.9955 989334.3334 713207.7963 1055214.751 1301387.267 948337.7431 1040413.532 576682.6551 0 0 0 0 0 0 351341.5646 359824.8022 742713.6994 1189085.649 2271369.491 664269.9169 951432.5016 522931.4853 1564223.766 963969.152 1699253.139 644447.0539 717238.417 745799.3239 810330.1449 634303.8586 1356108.679 2906447.985 836041.2049 942812.7926 377863.4261 713624.7457 932569.9939 965150.1214 1749111.634 782614.8264 1110112.333 658948.7161 1784845.473 2064387.059 818975.7211 926785.2655 1274319.411 836961.1242 2044701.262 558596.3454 622785.2442 860904.0006 717442.0837 650618.6002 501143.0158 948685.5287 0 0 0 0 0 0 211297.815 208677.784 611453.0313 1074316.007 493576.5773 243405.6649 849176.2385 2408656.158 1004381.899 1553943.471 937211.0703 1285584.383 1067615.647 1883910.698 1713749.054 972432.805 2119037.856 917165.3072 664073.3193 277295.4812 478168.4673 849912.6226 1002605.368 1453259.652 538930.2282 972640.9622 1642217.476 1190665.655 990935.1351 897595.3321 1222369.98 862293.3402 1989768.072 1221383.072 726931.3608 1019296.635 1152261.769 450991.0016 470567.3718 0 1296046.601 0 738143.7121 C00303 Glutamine;2-Aminoglutaramic acid M_[+3] Unique NA 149.0768 78.8 1 149.0807_78.5 11058168.31 4437485.254 5040662.599 3826722.168 13072696.05 13251900.7 4718305.779 8366570.316 17920537.9 13988158.35 16526900.21 39212811.63 73087886.29 11390145.27 10656286.66 24729931.12 19800522.04 4820820.364 10290360.93 14760053.78 14588956.21 14984460.08 28495853.88 17347096.87 13453107.23 13509957.78 30832434.81 15473055.38 21272152.24 17507770.68 19620314.4 11698675.12 19960519.89 22085871 14414177.29 28878844.2 30345070.28 37103555.59 15034503.04 19225610.31 22599907.52 25564333.6 11744537.62 18125245.98 12707146.21 12129995.99 4220045.314 3884248.086 3271482.298 9056083.955 9523233.906 10058717.32 9029002.474 9163660.559 15011426.98 10381014.3 15367896.22 13621154.33 13073252.93 34992449.12 15359918.9 19044279.83 27632525.73 17243639.9 17801173.81 13771949.69 10483878.55 20997391.5 18722986.96 24651729.23 15321029.7 11719614.77 8608729.784 8613223.871 18747607.13 16326119.77 13429702.83 14586696.12 12214999.8 16935630.99 16791308.77 12793256.55 19031570.84 34473435.74 14997642.96 86937364.5 18353309.9 13565914.81 13515855.47 19446649.85 11700732.54 16960152.01 12658444.36 12548316.51 8778291.334 9089971.339 8392065.961 5405748.363 6155434.869 5966318.154 5462253.383 5208653.356 16291575.38 10029835.54 52883764.78 11179789.72 20004046.9 9865530.249 12394790.68 22342824.36 34822677.47 11793549.16 15174179.57 15489862.88 15811806.01 11856187.94 12697614.93 17377941.85 17651609.33 17666763.83 5426946.23 5172917.107 21750348.33 20307502.5 41026495.13 17272599.1 20364325.1 13194343.85 40244727.49 51589486.88 16362173.41 18442005.66 27921128.65 10556194.3 43251965.06 10776866.43 11579519.55 16853260.34 13989991.5 10812253.93 9901452.821 9746843.594 5834652.62 5871555.465 5373921.085 2736018.883 3866634.878 5069799.289 2504672.998 2595320.465 8706667.284 7836217.121 8651269.139 7427292.316 18156723.22 16701661.33 17691820.06 39700629.62 18927024.02 33863562.31 16156659.72 29330091.81 14708247.83 19296339.57 21332549.87 22388362.44 12726677.17 2540474.741 2530641.48 17716100.49 22794570.89 37128430.89 9408334.501 20566489.71 40380265 31173478.6 20025824.09 18798775.17 31733409.04 19000675.14 48259067.25 26596434.84 17483415.89 17756457.14 29406955.27 8689829.566 8639522.5 3869513.708 3683264.945 3673611.263 16281094.64 C00303 Glutamine;2-Aminoglutaramic acid M_[+3] Unique NA 149.0807 78.5 1 149.0832_78.5 1836457.654 600076.6159 0 596305.9509 1963165.359 2035677.495 661238.5035 1107478.498 2905884.755 2244396.861 2418601.89 5729185.252 11680383.88 1642621.789 1720270.773 4173829.478 3094575.575 657924.4471 1483898.952 2355801.494 2340024.206 2527659.421 4824377.586 2864078.037 1808636.097 1956060.904 4674806.05 2375913.226 3383372.998 2736665.382 3054192.723 1789841.365 3321600.275 3479155.177 1791068.198 4597544.455 4924209.132 5723951.405 2301673.931 3172124.979 3731833.455 4522757.473 1711829.887 2896925.023 1890056.96 1897783.18 0 0 345628.2208 1411024.306 1557939.13 1610614.993 1479283.478 1568504.797 2415105.571 1623948.714 2489875.861 2009415.986 2039714.281 5519760.545 2463052.022 3051249.696 4336030.234 2787205.837 2914447.628 2200417.772 1648539.098 3514372.464 3042766.755 4005352.511 2441265.739 1907548.89 1422244.777 1449812.519 2986453.934 2532039.11 2106526.053 2325066.511 1899398.511 2628020.967 2592666.513 2090125.294 2978930.887 5471924.85 2307576.204 13893186.17 2938931.033 2206278.01 2194110.145 3033745.145 1838635.35 2771309.444 2118506.707 2035145.626 1404114.347 0 1407705.52 816257.2676 977021.6303 900263.2565 860871.1904 822303.9352 2716821.135 1490629.405 8839026.386 1621168.921 3050339.519 1409495.393 1937347.168 3611111.903 5712856.578 1761141.219 2392435.825 2567964.162 2410115.653 1921642.498 1929505.979 2712192.852 2664930.936 2769277.839 845798.6633 841814.9077 3370477.283 3158294.218 6545314.477 2875978.16 3241538.911 1982121.205 6390107.061 7898746.126 2265798.856 2942604.557 4654541.303 1622551.037 7170088.794 1632259.462 1880740.225 2548977.941 2158026.033 1479341.773 1497083.878 1473110.929 0 0 742513.6468 384604.0135 461485.5932 0 295613.1214 442018.629 1445703.548 1014290.903 1483554.29 1158531.359 3001877.059 2645285.779 2615602.767 6273907.983 2897743.139 5212338.876 2311330.413 4478471.815 2282058.386 2671411.764 3232465.854 3508400.039 2043417.272 327920.1855 354160.6999 2829085.672 3619452.873 5900499.781 1292824.47 3245896.663 5992980.745 4747688.392 3438376.585 3162811.539 5099207.768 3066363.883 8147801.835 4285038.654 2898943.058 2867965.859 4846801.066 1341177.144 1325471.159 590884.7631 489349.7862 0 2512341.916 C00303 Glutamine;2-Aminoglutaramic acid M_[+3] Unique NA 149.0832 78.5 1 149.0962_12.3 670144.6957 3197923.118 90105.56881 1277578.027 188777.6816 214818.3988 247180.4766 197622.6138 252970.3389 242619.7815 248555.135 159396.0817 276810.7164 263691.3942 192380.0054 283677.1153 264442.2373 178870.7372 223582.8307 204900.1302 215664.5128 214863.2032 237649.4461 234231.7559 143297.0201 199550.1881 213242.6129 221862.5383 255886.8106 221296.3287 258731.8906 191933.9307 231286.4813 205850.8699 189333.5517 194002.319 264198.521 216357.5041 215429.4128 228015.7594 246631.0072 144605.9489 243457.2794 210304.7237 216791.7622 203440.048 146396.279 561465.0748 3216281.848 3175524.861 140822.5194 104060.911 283507.6678 278869.6087 249430.2627 333130.7062 299392.8104 307573.575 278740.1121 347736.6503 119496.1703 275630.1803 286637.0577 402915.2951 229678.002 252812.6071 278224.8095 235042.3828 225443.8651 252037.9758 226657.3088 252037.9758 249073.8115 240368.854 266862.6551 257116.8601 235291.9825 300504.2672 236795.284 277876.2421 273896.7372 250056.6103 217525.1131 282788.0557 220224.4132 209413.1226 206866.8031 273597.8214 241414.2205 201414.5256 211394.8235 233629.9974 140134.7783 261518.4033 183549.3595 1666244.416 2707823.656 3803367.396 261110.7548 0 168608.7196 217073.2331 189444.9687 227318.3799 274228.3877 252691.5098 265727.2421 240530.3017 283572.3984 362632.4101 351435.6562 271677.3099 286722.2453 292471.8058 284745.6189 274482.119 269552.4823 231050.9371 255576.6136 248936.0113 285458.1771 230342.0494 180972.2704 263270.6826 237233.1713 287564.1928 239037.2788 333128.0024 288096.8909 215384.2911 250696.9891 244021.9747 220622.2595 205137.7678 294369.0552 274479.366 279091.9533 254884.7026 271547.9207 248779.0925 203753.0281 298664.1342 191458.0719 42522.84625 2726673.539 3188927.328 322900.6233 158010.4238 142046.1273 193304.123 238279.2076 227780.0934 243695.8162 224324.5979 199891.993 263686.6669 245963.1552 258371.0072 240412.6519 258156.4379 210891.6282 182990.4339 124564.2173 224970.4178 183496.8682 249454.9755 206026.6486 259397.392 233415.9175 272939.7583 275756.6144 227271.5472 268074.7787 171350.0474 170219.757 195387.3041 260131.4895 193715.0993 229126.6427 185794.1962 202284.779 544944.8291 273236.6919 284686.5847 256744.4196 245818.701 283931.3682 70449.66163 178707.9172 3164551.322 1274215.741 C06577;C10428;C10452;C14309;C17965 4-Isopropylbenzaldehyde;p-Cumic aldehyde;Cuminaldehyde;Anethole;t-Anethole;trans-Anethole;Estragole;1-Methoxy-4-(2-propenyl)benzene;Methylchavicol;5678-Tetrahydro-2-naphthol;trans-Lachnophyllol M+H;M+H;M+H;M+H;M+H Multiple InChIKey=WTWBUQJHJGUZCY-UHFFFAOYSA-N;NA;InChIKey=ZFMSMUAANRJZFM-UHFFFAOYSA-N;NA;NA 149.0962 12.3 2;2;2;2;2 149.0962_255.5 956902.3037 764354.9042 0 772394.4484 652275.4008 720202.1025 792740.2858 565381.2172 891218.2329 857557.781 635086.7852 792700.896 367535.1711 326091.0649 891106.3889 511283.4976 740684.7979 394441.2788 803943.9521 691922.5271 546412.0102 457049.4951 557960.4092 546508.6158 686551.4262 568837.1689 709179.2842 487904.9333 1015920.585 962398.1869 489705.6509 794333.7038 441599.7809 467155.9974 614904.2574 731851.1323 318149.8515 808041.6413 557927.3447 628799.3683 897540.7269 567570.0825 570214.6618 446610.3358 928296.6843 564185.7225 0 0 444882.0725 506530.1654 867345.9801 730057.802 551374.5327 500431.9107 682097.2486 1030389.761 767921.1317 923019.5506 820053.1809 610920.1958 846916.0399 510537.32 710300.3384 1166170.848 775432.028 795494.5617 726354.4582 594181.0062 693794.1229 842936.2755 785585.2914 583371.0077 222210.4542 615793.4474 665563.6429 716558.8415 601501.7453 575010.3855 556266.6741 700075.2938 788602.621 836812.5196 477792.8093 471475.1182 522237.0278 644629.9749 437671.2049 555801.0407 504310.3 636534.7544 575712.4561 582618.2494 665114.6955 547945.0909 700068.3675 661186.878 287989.1192 852517.0722 778549.8637 806923.8592 417762.0799 704789.9264 676267.4049 800646.7911 753453.2296 446556.8989 619670.1566 792129.8263 765630.5089 404607.5591 780360.4391 285912.4304 741614.3825 708739.5339 692693.5605 642240.9261 868165.8681 501997.714 713566.2573 503102.0523 559375.6471 596564.3982 569476.1496 642048.803 523591.9809 558654.816 902747.6566 721482.8374 599210.1549 968045.8645 686303.6201 546525.198 668591.3482 528713.1699 697864.997 925237.8822 308460.6624 333810.197 447509.3861 636095.2038 585233.9384 511736.8772 1015120.642 610315.4243 645392.4839 757560.3427 765607.8855 429913.491 443602.8119 696171.3462 747991.0396 417539.801 857256.9869 395264.3923 653407.51 891791.4595 808695.4416 790063.1665 467877.2604 766302.7568 622177.4312 383534.5848 359372.5885 566437.9204 562805.0635 555071.7543 698965.0609 527201.0108 937508.3012 521814.7698 599909.1371 826094.8932 571526.1335 616818.8586 1011022.763 597630.4493 405262.5551 459132.8699 953702.2024 916098.5171 557235.8161 508607.0761 586815.6743 918673.6518 587138.999 673005.4112 613506.1643 391689.639 637555.5108 816798.7164 534490.4403 - - - - - 149.0962 255.5 4 149.1069_95.8 1582156.648 647892.7257 844355.4354 850934.9556 8611416.731 8404609.629 1042023.417 1692141.168 2574202.429 3422348.377 3481287.273 2211034.526 2236866.73 3642597.309 1750606.194 3868085.097 2600853.606 1566268.458 2122970.147 1983885.4 3511735.823 5097815.891 3562845.21 2484660.96 8347798.488 8428490.045 1807069.955 2841866.263 3569077.971 2796864.597 2768922.027 2820911.251 2718092.946 2375414.26 2833419.833 2901524.968 2846427.335 3013986.28 1823701.761 2777231.617 2509325.362 4437810.642 4422637.501 4002754.101 8876232.172 8168327.179 874374.8327 863260.9462 638195.8933 1025225.277 7486520.061 7407417.735 3533718.346 3541569.852 2635361.324 1597261.571 2355882.745 1697147.328 2059204.141 2125378.251 1055551.569 2068990.062 4861489.814 2059187.196 2819853.988 1290714.967 1206619.067 2774900.181 1597714.328 1782116.441 1875524.852 2590606.624 3170963.597 2929057.022 2142969.607 3340162.055 2126597.784 1475265.352 2071217.841 2214896.122 1734173.375 2591416.293 3813679.336 2818968.595 2581467.803 1890059.168 2089336.621 1940117.751 2658549.401 4672258.286 2443348.645 3280176.693 10129358.25 10422861.19 6732585.855 6562518.95 957158.5881 0 1094801.118 985107.82 2155215.695 2116165.234 2774165.017 549366.7772 1877863.61 2170465.257 1561344.863 2208393.264 3152508.185 3676159.61 3240430.127 2051613.462 6921361.341 4110708.844 1809462.64 2362895.913 1841758.907 3529949.739 3280259.918 2585667.514 1791964.52 1753394.067 3030493.441 2011495.3 2898945.44 4493771.187 2225909.636 4282615.315 6841999.254 3996848.777 6549461.487 2398421.441 3514567.551 1585909.275 6854362.07 2546075.598 2337460.306 3585220.73 5348098.276 5571943.054 9329800.415 9034181.221 876271.7247 889687.6399 75945.94514 132327.1939 0 73217.36126 986754.1229 893536.9427 3430446.945 138356.1474 914131.4646 747788.7013 3938809.239 4036744.411 3066333.538 4150207.178 1580268.782 2261140.401 5899765.175 6280964.918 4920544.929 3928396.486 3131522.903 4243718.413 2498217.397 878892.3316 835362.3125 5248722.562 5324325.91 4406809.777 1447155.91 3944038.346 6624432.61 7178894.426 5565972.231 2295118.945 6263100.442 4891483.415 5565073.274 3675078.051 3234778.92 5085564.443 5571460.991 5454742.319 5028110.617 15045.39313 0 60318.44777 1961810.906 C06524;C11360 Nornicotine;()-Nornicotine M+H;M+H Multiple InChIKey=MYKUKUCHPMASKF-UHFFFAOYSA-N;NA 149.1069 95.8 3;3 149.1133_95.8 37393035.94 23038185 26530045.42 26407086.67 167968481.6 158959191.8 25142006.97 38663461.29 54031217.19 71374362.24 65124229.38 50864689.02 51366600.38 79010184.87 40595868.22 82375005.17 58684855.14 37184764.8 49417660.57 44407977.68 68070253.36 101906067.4 66522263.72 55152889.82 138941234.8 149744020.4 42002100.32 60479148.14 73518757.71 64436158.24 63359875.49 56701111.89 61660332.53 48580392.3 61112283.34 59968594.38 63272633.01 64544871.09 40000643.5 55233087.32 52373322.12 89333906.16 87350329.47 83921305.9 166473559.5 153191746.5 26253219.69 25844214.36 22364117.54 29830918.37 132919699.2 134882681.9 73845417.69 73254973.33 56293092.83 34967037.19 50722995.3 39443344.99 47034602.09 47418059.41 28420010.61 47886254.45 108287846.5 46571783.52 59069731.95 30251745.33 27380495.41 60918574.28 37389288.07 40488837.05 40411027.32 58418863.85 63950858.79 55915503.57 49173504.99 75670195.14 46828451.29 33237173.22 43547912.24 50842090.75 41144850.19 57114967.46 83123040.92 62035399.34 58258862.68 50116655.71 47438508.12 40393630.28 52831368.73 98785990.57 52111439.41 71458255.84 184749358.6 194895256.8 118356499 110089899.6 25554608.31 6680311.871 30482970.54 28814928.65 36374145.57 38734569.15 61351949.32 16546966.91 44611955.89 48867551.02 37930326.9 50013619.76 70819904.96 80166373.04 69638863.94 45072499.55 146993365.2 87271203.46 37130862.91 50736277.96 39080424.02 64938567.74 68667048.25 58548114.76 38292664.25 37253071.14 66478731.76 43438209.17 59466794.89 88456079.8 49909951.17 91315088.75 132722052.6 87433330.08 123026686 53392950.28 71293823.3 39764202.43 138924876.7 55295303.27 51439935.37 70901495.88 94406641.5 115021399.5 150297449.9 158127381.2 27757867.73 27059945.85 12663745.15 15190399.94 11863030.68 10997310.95 25333134.41 26153549.7 80154204.84 13416229.02 26592566.93 24118543.57 72020051.03 81074135.07 72163015.35 90524355.96 42958138.34 39425332.25 105812262.1 120536108.9 111937123.7 87456626.83 82869920.08 82097019.69 57593801.13 25181176.6 21551669.32 105093836.5 99107822.57 90765618.61 38455428.33 80601716.46 120075478.4 133728521.6 91201511.05 52831348.77 128954658.5 90121630.12 101259543.6 75079827.19 66292296.5 88206264.49 113194324.2 97311088.05 88087056.42 10433858.2 10040534.71 14219561.3 49398525.6 - - - - - 149.1133 95.8 4 149.1167_104.2 1180299.723 1602623.946 955377.3997 637236.1804 3430682.812 3292640.698 521422.4587 492929.3549 842796.533 1251718.442 1519706.206 310769.6532 620856.0702 1257179.156 863505.5431 1427718.708 790604.2266 532109.9638 700163.5489 524779.4901 1273029.433 2146639.846 1073848.416 688151.7662 3236235.945 3686132.415 1158191.848 1283152.352 1255784.559 1057527.853 983067.1166 1190396.221 1036261.167 807331.0552 960532.0424 981143.9062 1080759.21 1400650.483 625345.1191 1131205.323 613806.4669 1719156.916 1551536.424 1484442.946 3759417.439 3599670.261 581016.5743 473789.5203 1655046.924 536890.8773 2139963.526 2220468.085 1362368.001 780777.0895 889519.8798 1529317.122 1747294.298 1555505.39 1266085.967 960999.8947 1613767.444 1523292.298 1778300.072 1561681.284 848836.371 1412739.15 1160169.538 1104255.872 982565.6834 798925.8598 1233189.347 1617902.352 537378.7574 1352570.773 1318482.933 861838.2533 1204531.341 1135234.404 917500.5496 1304431.613 1125975.826 1512818.972 866097.9176 721245.8045 1371513.277 770622.0003 1250938.155 1125952.918 1370736.26 1376261.441 575147.3681 353168.7084 3464285.724 4424998.521 1641408.207 1891687.63 655019.1692 1046749.781 678718.5819 565967.2377 831968.2205 0 843482.0991 860189.292 1282171.044 671023.8753 1557253.129 1323580.328 951519.8229 935252.5025 364685.7213 1144257.519 2517070.365 1745427.913 1429761.153 1136583.642 741895.1248 1097027.582 1436783.185 1421145.654 663996.9418 1591296.691 1340681.446 1149742.448 597857.3855 1357773.987 674165.472 1492340.682 3317395.816 842555.7937 2622591.381 1054371.584 1541486.944 883073.6925 2848700.579 756067.5368 1215706.791 674092.5684 2162377.474 1394379.593 2862395.441 2894261.696 155148.6301 893524.6478 809760.7827 831023.2838 209786.3436 256208.8286 508884.0853 791663.839 1044496.433 716134.3475 498798.1676 683161.0452 1532105.168 1689759.26 1228808.089 1228244.858 1144988.693 0 1905305.753 2014777.059 1950150.375 2123429.64 1210100.247 1252625.009 714525.4657 0 326660.8736 1701168.363 1934270.523 1052607.777 1072309.029 1358649.995 2299181.408 2357961.918 1707851.222 403388.0475 3899049.079 1587807.089 1577498.327 833926.7809 1136568.797 1840150.529 2063392.064 1957407.485 1399885.448 688427.868 277681.8093 951378.8268 2548522.174 - - - - - 149.1167 104.2 4 149.1173_13.5 5177927.296 1548062.743 7303710.837 4536957.298 1282107.285 1061837.727 1154984.185 1474565.722 1164442.199 1341131.465 2298473.79 958023.2611 903144.0203 2847052.542 1002387.978 6106546.317 988277.9171 1436942.963 1152518.849 2918881.297 1171679.055 945003.2855 1117452.121 2127755.137 1162168.717 1136426.577 1653557.248 1210202.66 1119858.157 1004265.54 1094634.461 1008078.222 1032944.369 1157438.184 951832.4502 1032469.964 1270972.721 1052985.365 856509.3106 742228.2841 428299.4923 1042778.68 769766.4482 1506037.349 0 1091063.343 5809773.719 4281342.823 859289.4634 1081969.737 3614075.104 2873124.818 1123780.905 1126386.752 946983.7459 898222.6902 17884095.23 1059610.608 950829.9231 955627.092 973863.3329 1064466.943 1069356.47 1099864.689 1260327.23 1246643.195 1246135.951 1136495.91 1272991.727 1051933.045 1149789.591 961333.7641 2115605.773 1593414.616 1100130.938 1131218.555 1081839.499 1209122.313 1095761.643 932320.9395 1061164.448 1055900.802 1088107.891 1099420.941 1063009.79 1037933.696 979978.3975 898102.9143 2470054.036 1100492.069 1069653.745 1090316.53 793159.3872 1160138.301 2304782.421 3278898.495 1126903.376 1647741.53 4832057.25 6798830.075 1667843.324 1823731.188 1417543.89 1347788.31 2763955.977 1031729.05 1009890.948 1180011.61 1395137.183 1357901.257 1079026.571 1087342.231 1066649.9 753839.6621 861724.9974 971031.045 877196.6393 2454472.86 799503.5786 949958.9299 1762688.704 1022554.33 567573.3761 757786.2039 685415.465 988474.3529 603045.18 728247.5853 718131.4295 537520.1772 793026.928 829646.6417 10910104.9 401095.429 1107892.277 1269966.872 1102974.345 879384.4077 1342216.722 1114175.291 1041241.831 1094034.984 4298984.196 6586601.021 758440.9297 1154293.519 2014045.173 2478074.409 1116124.966 1111636.665 1070829.135 1098811.491 1098404.636 1039544.594 1038537.464 1051367.449 1045857.007 1080045.731 1068914.568 16173201.55 1081206.635 1099395.022 1060634.854 1027480.974 801869.8009 1069181.891 1058681.603 1136397.475 1296138.534 1086499.793 1205164.459 1142417.545 1255895.289 1196633.011 1148679.727 1133515.809 9278876.394 1032647.88 1214175.703 1196022.151 1111973.658 1053716.585 1058517.052 1036171.584 1085821.188 1196773.12 1105449.349 2366647.685 2406021.599 1082333.281 1261866.668 - - - - - 149.1173 13.5 4 149.1174_192.4 1932633.869 829051.9129 951613.417 957458.0629 1806031.094 1899059.8 1253392.958 1355000.592 1488069.841 1634547.885 1017235.717 1751565.509 1416488.457 1271190.983 1403438.137 1649750.517 1378501.927 1548306.715 1662867.837 983506.6189 1164755.928 1543633.834 888325.1115 1369925.933 795927.5257 1766905.076 1374980.762 1182388.654 1529202.924 1912746.375 1436775.262 1430301.207 1485925.354 1470564.758 973023.0819 1265289.118 720690.9762 1428504.924 712321.8502 1231284.439 681079.8195 1600638.571 973818.2785 1302818.874 612693.8932 247939.7731 0 941943.6605 0 513503.4564 578013.7446 0 1114946.16 1091833.741 0 0 1530022.776 1148224.35 1181155.351 0 1321199.126 1556086.388 1236151.712 982943.1988 0 711434.1717 0 466626.7755 0 0 0 2092881.63 660217.1886 1252634.403 1030418.732 0 0 471966.4636 0 0 2283598.83 2082292.462 0 0 1957983.657 0 1728846.009 0 0 0 0 0 2139940.323 1157097.423 499829.821 0 1061723.139 527099.1987 655069.5888 887012.8609 882705.9402 1048547.965 1075808.396 1679696.404 0 2001049.676 1491863.448 2371173.777 0 0 0 1596069.995 953072.711 1553329.351 1515762.484 695092.7587 588688.3288 1913795.475 0 0 1089504.696 1729125.044 0 0 0 1243676.941 0 0 698931.5238 0 1460704.426 821764.5812 1628447.13 2252510.797 1658883.977 1545968.829 568578.1341 2380366.349 0 0 1022607.694 855214.8697 0 0 1624311.573 673491.1176 1744802.275 2259084.409 0 1264295.909 500204.4346 1597339.913 1286037.645 2208013.607 826948.0439 1285232.843 1768645.822 1267121.638 522894.7492 0 1792479.87 1158750.88 1134570.847 982008.8169 1183524.152 646481.614 642390.8263 1247308.72 1693204.581 1597120.002 1116347.672 1501810.002 1407616.823 1591838.995 1123925.07 1139196.73 1268452.036 2056725.414 1414549.747 791452.4297 845505.4021 1764979.599 1309445.978 623828.2869 1633784.824 736377.9118 914514.2737 593257.0463 640825.2624 904555.5716 0 - - - - - 149.1174 192.4 4 149.1285_183.7 3557070.892 3249020.098 3389431.746 2666251.857 4197247.505 4784732.705 0 4561416.784 4645561.766 3470818.315 4906594.204 4927433.42 4263340.623 4963007.527 0 4203415.366 3346749.345 4948200.83 0 5266319.386 5040633.019 3835248.487 5403979.366 5301885.225 5628075.353 5596093.906 5508356.917 5255407.15 3415858.506 4736965.18 4301303.89 4875871.091 3498141.553 3196870.272 4552771.856 4251859.602 3975450.812 4640204.652 4361323.147 4457295.557 3545834.661 3504099.221 2655869.239 3290563.406 2958906.062 3197724.973 1981859.907 901679.3049 1292845 3301145.51 2593058.053 2684598.528 2176644.532 4073161.764 2782664.461 3674177.531 2852774.836 3534508.237 3541215.033 3786186.188 2725366.477 3323304.882 1942755.021 2675622.06 4048418.216 2346773.66 3775627.802 4634629.128 0 4009450.731 5908719.77 4128314.623 6207188.626 4732052.737 3387321.019 3364787.807 4759170.14 4363719.077 5973705.463 0 3619304.71 4787000.953 5050132.234 5684892.411 4874092.36 4623472.873 4440378.409 0 3049478.526 0 0 3021582.893 3146279.395 5627900.119 0 5496395.969 5773954.067 4206369.012 4569763.242 3020376.412 3832526.504 3161172.098 2945135.442 3969439.193 5296265.831 1750239.118 5673622.567 1306951.373 3674827.3 4184566.757 5194044.047 5735840.066 2212876.358 5449558.385 5234391.731 2676857.689 4952617.007 2456910.747 4105568.614 346788.3288 4334070.718 4665915.667 1543487.937 3154119.451 2396832.704 2972418.353 0 4400124.897 4373493.676 2749306.187 2347388.208 3126373.66 4615134.012 3993587.413 2073686.738 370699.947 4407930.867 4721885.764 3741382.415 2710833.771 3938810.36 5159478.229 6271220.671 3307045.3 3442966.736 2109128.881 1543518.523 4176768.108 3687062.588 4211189.448 5688159.032 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225881.9531 280980.6998 294612.4938 4148384.761 2536421.483 C16993 Ectocarpen M+H Unique NA 149.1325 14.1 3 149.1326_254.2 840060.8193 1185963.468 709072.8789 740160.682 1092940.125 842071.2385 848281.7088 656954.9519 521038.1068 852853.3049 656413.6852 714720.309 795590.4131 557123.2057 852545.6846 584282.2889 645651.7174 722936.453 397926.5881 951984.1122 727007.5379 1092073.094 832622.3798 555978.1433 1101890.427 886003.4486 371891.3522 24290.92964 336915.3057 515016.3402 774017.3476 616971.002 800306.0493 977889.2655 651835.3895 609680.5106 518214.2522 1132107.569 498885.2522 900241.0801 750808.4785 928333.632 701617.1323 837112.1858 599520.1054 634703.8375 579272.1523 769213.5008 737281.277 449161.8021 1083496.382 952631.7757 751050.3122 753528.5975 567309.3191 685542.3971 560542.0382 583220.355 550526.0912 1162213.196 976859.4767 795943.3242 871992.8229 810676.072 992890.2318 365298.3922 792390.5516 666591.9547 758998.8659 642951.5738 511250.9237 661555.4608 643260.9863 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16351710.72 8874841.725 5924109.911 12418976.34 11125065.73 10363189.86 10598038.43 7959249.806 8583864.604 11124217.43 15312913.14 14516244.85 20109466.93 20182331.44 31289013.83 31330835.13 C00716 Serine;2-Amino-3-hydroxypropionic acid;3-Hydroxyalanine M+2Na-H Unique NA 150.0138 79.3 1 150.0198_86.1 992417.6353 642338.1525 2187864.471 589256.0859 1353592.054 1759376.702 1080515.053 2552675.128 1185324.135 1778193.256 2613561.238 2153559.653 1652147.15 2908714.395 389866.4417 1019219.109 410260.7088 723633.6019 1975526.282 1833612.223 1875601.644 1830490.377 679907.3425 1910011.973 1179284.598 1010637.562 1213181.488 2070747.355 895111.8974 302098.5329 713392.4893 1652023.894 0 621517.8323 1342420.799 1420589.06 2288338.228 496091.8214 1406908.803 1356811.971 1541501.158 371143.1885 1783578.736 1160703.108 0 600798.8262 861103.5809 1149347.35 0 0 1022763.752 0 642472.9389 587209.2757 1019562.085 702888.2599 981620.3984 960635.7266 1401208.581 1032304.758 3509012.488 928460.2471 1204788.839 1275142.047 885746.9672 904053.5928 1319872.892 965463.9948 900649.6715 1215433.139 0 2535706.802 0 1437207.127 998873.3996 1307287.321 866921.0809 0 747683.2536 1073694.118 866746.8522 630359.4508 782130.5571 2401326.491 1172638.272 1061272.032 1124803.384 1614802.695 1215446.684 2027020.956 2033851.843 631903.8427 1446453.548 743890.8599 0 0 0 0 0 0 367945.6203 666285.0855 1573489.469 324561.4996 1973982.387 248348.5185 761251.0799 595905.8488 1787974.546 2595345.367 0 0 1598279.399 1005673.223 2605968.429 1069416.703 1010714.708 1424624.96 809866.1588 1152808.785 0 1181392.832 1622861.513 775424.2182 1433101.583 1163224.261 1069247.431 0 1133854.92 797269.8776 916824.0228 1300092.024 1323427.002 1157100.269 482860.2157 3045327.822 583261.5026 1344104.705 1824623.762 1535506.507 0 163167.5832 0 0 0 0 0 0 626028.1554 438557.3181 1329681.646 592552.6534 427896.7811 932022.6807 813202.9404 1245908.403 2418264.1 909723.0942 619205.3209 803809.5229 1143341.007 1083427.116 3351346.096 0 0 921605.4468 1239492.673 0 0 871452.5778 962580.3123 389212.7252 0 737356.9873 669683.3932 1344597.337 2284206.368 3712369.648 1489685.735 855860.7364 1055711.89 2159913.57 1050204.255 0 1020366.185 0 0 0 0 0 1356424.669 C04409 2-Amino-3-carboxymuconate semialdehyde;2-Amino-3-(3-oxoprop-1-enyl)-but-2-enedioate;2-Amino-3-(3-oxoprop-1-en-1-yl)but-2-enedioate M+H-2H2O Unique InChIKey=KACPVQQHDVBVFC-OIFXTYEKSA-N 150.0198 86.1 4 150.0267_155.3 1734631.132 1791214.543 18676299.24 0 2957074.18 3314328.335 2004718.02 720670.4936 1906221.181 2474232.152 3028848.165 1936811.351 740731.2493 5123633.402 2914177.484 4032814.786 3073175.128 2032292.414 2029115.954 2354842.176 1713614.324 2908088.016 2645140.707 2668648.126 2700801.161 1603247.726 2072528.887 4501357.408 2329593.354 1774607.635 2734249.471 1734282.111 2079011.357 2225308.821 2075613.466 1938982.118 1054435.301 2292730.387 1565615.955 2350329.943 2068644.151 2291182.981 2745061.716 1199947.196 2715679.946 1751142.891 2033553.07 3819273.86 3325352.867 8443264.874 8654295.178 12257442.23 0 6924483.581 5239181.32 7473497.982 6300271.828 3265712.652 2360103.015 6093467.97 5871137.727 2579440.771 3517987.891 561318.1861 1045479.164 2761556.821 1234701.187 1504679.271 6390264.618 1864674.003 3950675.553 4042259.873 2529722.821 2409858.043 2724560.465 1805731.972 2523331.413 2665604.062 1024644.425 2061217 1550209.003 1501465.746 1167884.007 1017354.495 2467168.017 1744519.49 1696669.295 1490601.271 2286660.454 1676446.506 1397140.575 1705720.629 906476.6644 0 6409788.077 5902956.513 6925875.629 4400992.216 8269558.483 7232743.089 5001246.06 2436158.234 10491418 1818694.513 7059502.35 988818.8842 6763468.725 2669332.663 1716897.792 3034978.585 2245455.472 0 1856303.535 2644162.738 2453111.66 0 1905268.627 2917160.218 1136129.815 1197208.493 2353976.68 2087487.683 1959411.333 1820164.796 1644672.808 1732177.627 1460421.948 480238.4563 1550384.768 1026959.308 1443609.87 1309688.964 3226278.797 1609015.127 1117638.766 2250880.499 1547630.731 1137469.721 2176094.461 0 3972267.439 1380866.636 11917522.16 5511588.934 5600795.528 4772253.134 9988703.913 12752896.54 2835195.093 2225687.309 5502815.328 989563.0386 2894525.968 1246966.05 3747453.767 3634813.697 2185015.718 2013948.408 2027419.64 4128841.361 1679994.776 1551371.323 2687938.507 1481576.233 2007960.925 2133887.155 2566311.581 3155896.964 1706033.606 3157368.89 2281507.046 1616704.566 810472.4534 1109071.695 2068489.136 1144353.666 1073918.067 1149283.422 999420.136 1612315.141 705895.8919 2910166.567 1021377.323 1556187.219 895837.3309 1579592.595 1237914.418 8225911.307 9656660.948 7512713.296 5418250.686 C05516;C16621 5-Amino-4-imidazole carboxylate;4-Amino-5-imidazolecarboxylic acid;1-Methyl-4-nitroimidazole M+Na;M+Na Multiple NA;InChIKey=HSCOLDQJZRZQMV-UHFFFAOYSA-N 150.0267 155.3 4;4 150.0268_11.2 13506260.72 382013841.4 1010197828 994164950.4 907054.2276 0 0 0 343123.7649 0 741412.5449 589559.8374 0 286438.1091 0 0 0 0 0 0 0 0 1277662.292 0 899586.1947 85806.78323 0 0 0 0 0 0 329275.2941 0 0 0 0 0 0 0 0 0 0 0 0 0 960588194.1 948137554.3 403188467.1 273983816.1 1075361543 1001757910 11347088.77 10953997.03 7290892.227 7249217.403 9732198.802 7405915.616 7410604.473 7458330.612 7303582.083 7492523.026 8320689.372 7635281.331 8209076.603 8185553.734 8600326.093 8455459.609 8321619.119 8448244.785 8399157.515 8348423.956 7788475.75 8753852.588 8523168.018 8551823.065 8705531.763 7331308.377 7703791.829 8813750.158 8629601.193 8672584.095 8538855.015 8510507.01 8431672.14 8185760.97 8527015.991 8747502.023 8434442.813 8352913.534 8572487.061 8504089.3 8738820.293 7756001.245 972640017.5 945947059.1 272185418.8 307631331.7 1017499251 1014574784 8285919.572 4824472.615 5650149.021 4252656.516 5635923.8 3455477.25 5061294.656 5127549.067 6218978.32 5975843.491 5997675.623 3630861.915 5571713.562 5989614.411 4230458.771 5009042.48 4670692.389 5090016.231 5259819.334 5416545.094 5473062.628 4844210.621 5092057.507 5324683.693 4966161.929 5176347.834 5220015.357 5539087.173 5241856.178 5364792.105 5112395.696 5243506.864 5327991.942 5188603.816 5179776.627 5027361.837 5311547.707 5359591.358 5087691.153 4933634.002 5420902.398 5676977.375 981797017.4 955089175.7 326101700.3 337469859.9 971325342.8 975127050.5 0 1264783.135 1697604.17 0 0 0 1474161.248 1555988.277 1779866.241 1847757.921 1900011.45 1220091.428 1340520.993 1339965.964 1181441.531 1136518.27 974450.0052 1080812.303 988322.5553 0 0 1148643.288 1083040.135 1274617.521 0 1084512.258 1183630.069 869619.473 942646.7431 1032543.786 808095.1821 877104.2858 840368.9201 724395.0194 1112409.623 1118932.784 1396116.795 2605047.729 1611559.346 947593299.4 952170920.6 353349532.2 24908569.95 C05516;C16621 5-Amino-4-imidazole carboxylate;4-Amino-5-imidazolecarboxylic acid;1-Methyl-4-nitroimidazole M+Na;M+Na Multiple NA;InChIKey=HSCOLDQJZRZQMV-UHFFFAOYSA-N 150.0268 11.2 4;4 150.0317_117.7 1932529.843 1985619.479 2482519.297 1854683.761 3641921.313 3015184.871 637304.7165 891215.288 1170950.636 1398780.949 0 907440.2061 2030363.464 1860185.483 665892.9979 2384660.65 1886522.266 534726.4338 855237.7174 1147427.02 1444927.737 2940383.324 564126.9126 1078224.826 0 1492063.605 1309632.927 1670430.038 1401906.169 1794188.282 1067352.512 626467.8571 2539495.906 1171623.752 1288466.391 442598.1382 1242599.199 1004369.213 692322.7188 1015147.677 1228398.322 2642003.801 2199890.488 2237968.614 5313479.32 0 1731936.756 1567188.024 1289180.828 1075219.453 3361345.432 3140433.483 527073.412 530800.2714 1618697.105 846151.0734 1039871.212 1224048.47 1867573.585 1355345.021 0 2140153.179 2968826.851 1396384.312 0 0 1402961.931 1473438.571 0 0 1564523.84 0 0 742006.4205 493832.3252 1838602.094 0 1495014.247 1318964.304 436177.5612 1081791.837 0 1746622.732 2776915.509 1278233.839 2422702.252 1880117.712 1083098.463 1403967.909 1160697.748 1614502.425 1581617.601 3108692.366 2804333.378 1893082.55 2421749.6 766773.4167 771688.763 1165482.649 1361523.874 630612.7013 833183.9344 3107429.499 1101567.365 1018562.429 920435.0617 1799599.212 1215448.63 631286.9691 1140752.782 1919032.402 1161386.35 2660653.808 1336945.411 1225988.827 1581033.715 2146347.098 695488.9472 1111797.033 1759840.407 717353.0502 433612.1927 1306277.556 1244442.313 4269182.864 3902132.081 1080640.053 1233555.666 3325031.349 4217189.883 3494495.646 1362928.137 2042469.906 1289656.024 1934147.616 638596.9923 857204.4523 1105594.843 1271851.795 820824.2042 2514037.739 2294762.221 938879.9875 971467.4162 625380.2018 511106.7578 1240060.721 1226636.872 199776.2954 0 2482763.614 0 600058.1799 899622.5717 1264077.411 949884.7477 1292619.251 1873907.97 831023.822 1314022.157 2567032.463 1708397.167 3249900.616 2304965.502 2112230.093 1754654.945 1009107.039 183159.2401 329253.498 2972258.913 3405275.974 1032266.475 529047.6758 2183866.406 4063561.753 1959310.451 2582490.836 878085.8414 1034950.404 2115751.882 1113920.57 1463214.748 1245123.756 1296738.079 1413605.857 2149155.375 1915307.975 1512827.519 1142070.311 734307.9796 3859516.539 C04075 2-Amino-4-chloro-4-pentenoic acid;(S)-2-Amino-4-chloro-4-pentenoic acid;L-2-Amino-4-chloropent-4-enoate M+H Unique NA 150.0317 117.7 3 150.0377_160 365166.6227 1236015.43 0 746431.9233 623506.2696 0 0 0 0 0 849299.7996 922255.5841 684346.6388 0 1360644.119 831828.056 954743.3629 0 975539.7241 0 907303.3907 574786.3791 1151899.876 1919639.529 1251756.62 1047275.69 0 778052.1139 613100.9344 558592.1323 1060000.684 616413.6641 1533945.918 1166052.066 0 2143460.567 550251.0891 712248.8141 858377.5553 817882.3618 998695.1504 709933.3375 797176.7001 992341.3488 1421759.889 0 987146.056 858053.393 812784.0425 813457.0396 0 0 0 0 0 0 0 0 1463855.736 971085.5595 0 1040203.253 1408259.833 989370.519 1078175.151 0 0 0 960355.357 894260.9981 0 1249674.6 0 0 578615.9784 1404718.107 1181399.916 786828.344 1650502.89 777637.6923 898518.3605 0 1776669.675 418268.9959 1216685.9 1322670.356 653448.5629 298266.056 717513.4054 1066294.679 590811.9549 896380.7827 0 0 794932.956 433564.905 1230028.24 296089.4151 0 0 0 0 1076082.146 1621575.562 0 2100220.396 697402.5362 1781195.429 1112443.455 857253.7108 1177975.95 0 1011810.772 1050602.207 1524843.805 0 753794.448 1216161.252 0 766607.7033 0 0 914840.8377 0 0 0 782111.6557 833180.6999 0 537721.8521 1052479.639 777123.1532 1094697.17 0 1027275.028 768356.631 1146218.396 1217266.896 990919.3185 1159478.489 0 0 0 0 1209189.97 1655559.889 0 0 0 0 839299.2306 0 0 0 918492.3689 2428633.979 1416272.943 849443.2009 0 226498.023 661318.4394 1880966.15 1174606.452 346341.4946 1690883.251 619407.2874 1171135.915 0 0 1828366.02 918974.6041 935817.3125 0 1470705.179 0 936130.6924 634907.9124 553451.5291 1364857.963 680095.9279 1055647.645 636182.3564 334266.1505 2657858.705 1261904.158 0 0 0 0 1000373.567 2093305.59 C02660;C03098 Benzyl thiocyanate;Benzyl isothiocyanate M+H;M+H Multiple InChIKey=ABNDFSOIUFLJAH-UHFFFAOYSA-N;InChIKey=MDKCFLQDBWCQCV-UHFFFAOYSA-N 150.0377 160 3;3 150.0584_52.1 105960091 68360353.55 73567229.78 69097704.59 16129593.32 15480174.47 8255202.38 6478090.697 15370522.74 3210838.275 11889466.93 57317304.77 81547489.03 9644069.119 12173387.45 19285881.35 19172081.76 6655467.416 7098990.861 21077258.08 10717683.53 7095393.057 26547866.07 11858798.49 14434600.51 14482209.05 27258635.87 20158944.89 18581318.91 10260777.99 13602884.29 7872560.383 11167038 15300337.66 15053928.39 10839500.05 41822205.91 21866547 11791511.94 24109959.32 13285118.74 15417060.04 7638816.213 5823235.837 13727901.17 13826581.39 57055130.96 60675387.66 58873184.28 83350568.62 91978154.38 90090509.94 15253483 14902108.01 19111808.87 9002325.036 11716896.27 8151296.025 9155675.476 58284487.62 23280976.38 16340116.16 14508383.74 16718800.85 13756259.46 15544776.18 9257318.443 23838951.24 26977971.11 15394730.43 12151332.89 7165847.114 13485001.18 12917787.77 13072985.84 10200065.78 14002655.56 12985790.91 5862051.72 20746950.95 21481357.23 12168885.52 13626471.16 24634698.92 22424607.7 44744192.44 17421765.89 5437426.721 9019485.36 12759417.4 8103994.083 9492041.663 16302319.73 15672679.92 73162365.8 76000774.33 69112127.8 52573932.98 58598353.4 59765122.56 11119026.67 11056231.21 20749256.03 12225472.83 95902500.9 8966886.661 30308492.01 5444098.058 10496659.3 22956220.16 27361912.88 6688413.872 9599553.477 12157006.83 12904992.07 6013662.033 10584710.55 9290731.046 14983280.48 16622671.32 10881809.6 10620617.36 9225502.835 26538569.55 65610446.88 19108126.28 13273158.06 10572327.87 19901785.92 110913403.2 10884703.06 17837886.76 55827324.18 10899905.64 28871768.03 8515985.963 11718674.27 10618241.94 7902359.756 10597305.29 13684870.99 13032099.15 51618197.47 53049321.71 50212497.88 63724311.44 65732029.22 71032384.41 11478181.73 12460186.09 6043055.853 21206224.53 10042033.6 13787927.35 15908000.77 7650858.955 15877715.61 37513029.31 17772818.06 15275862.58 10891739.8 20177324.58 13333750.85 7837107.5 19809168.67 20684769.3 10729598.43 11513544.64 10674980.04 9001035.157 14304125.65 16691877.97 13633379.61 11141450.57 24851101.99 17297643.06 9762855.212 25248841.87 23802063.77 8253951.125 26849298.64 18126149.47 16371786.43 9849708.822 15170283.03 14846476.3 14967420.51 64916814.86 72110558.24 61218962.49 118348579 C01733;C01733;C01733;C01733 L-Methionine;Methionine;L-2-Amino-4methylthiobutyric acid;Methionine;2-Amino-4-(methylthio)butyric acid;D-Methionine;D-2-Amino-4-(methylthio)butyric acid;Penicillamine M+H;M+H;M+H;M+H Multiple InChIKey=FFEARJCKVFRZRR-UHFFFAOYNA-N;InChIKey=FFEARJCKVFRZRR-UHFFFAOYNA-N;InChIKey=FFEARJCKVFRZRR-UHFFFAOYNA-N;InChIKey=FFEARJCKVFRZRR-UHFFFAOYNA-N 150.0584 52.1 1;1;1;1 150.0631_35.7 0 0 0 0 110171.4358 207363.5104 224978.1607 303387.0137 11080100.12 666087.6233 921631.1351 691582.957 851000.9785 620441.154 253768.489 1166421.817 1022787.311 197039.3682 573287.1299 372986.7294 837342.577 831863.0677 435449.4712 327184.8129 615321.6697 807865.2209 2396675.263 1016410.558 792741.3483 135780.7371 682693.0758 906474.4413 718866.3347 1136959.16 837948.8609 2447720.699 889356.3357 1142468.671 224550.2785 264505.4117 588845.8315 231881.6619 627333.1778 265558.7066 110527.8364 485489.032 0 0 994678.6749 1869607.187 2383210.248 585245.2174 0 0 1016567.951 2342196.534 1278875.597 957670.1952 0 1289694.092 0 2091447.006 4582586.463 0 0 0 2029616.975 389740.1829 5390700.19 595571.1349 743515.924 0 0 155673.9177 639570.2184 1527530.209 0 190990.5969 2916254.614 1253094.718 113321.8147 194873.7868 0 2353427.207 592464.4096 1648260.379 0 314816.4404 0 260070.8093 644305.7207 927364.0208 0 1715469.968 0 0 0 1573714.922 3276637.962 0 0 0 449240.9358 6441247.659 2185191.171 2148300.504 0 0 0 0 4398393.025 0 0 2268005.696 532831.5104 1000928.938 162245.9695 403553.027 833089.4397 560186.2858 0 82465.24146 759145.8564 2993304.342 1732393.629 1863217.061 30564.81325 0 2744347.617 1903997.324 34046.03512 301749.7688 793304.6756 277541.5406 988713.4494 100452.7002 772708.2942 679099.4786 95903.65435 150359.3803 0 0 0 0 0 0 0 1519161.983 762195.69 751298.7202 0 0 165895.9546 0 244841.8007 2236300.526 123576.4512 0 0 1806602.996 0 254101.6627 0 0 0 304200.475 970511.8038 3337993.17 0 1660793.841 0 0 154519.6331 216644.1103 2819968.688 2486413.043 92592.64633 850289.216 181364.5769 1397574.774 353977.4279 2008884.404 842676.149 0 0 0 0 2909862.439 711666.8986 0 1172666.655 C17619 10-(beta-Dimethylaminopropionyl)phenothiazine M+2H Unique NA 150.0631 35.7 4 150.0664_286.5 0 453108.0707 2630037.723 1203824.195 2993616.987 1635773.95 1762916.551 1779440.968 2789034.995 3866551.523 2822948.91 2488152.455 2270542.795 2700970.437 0 603031.1987 2230453.411 3245860.377 2676919.357 2093172.179 4150963.785 2638011.099 4661582.949 3933510.304 4701554.419 5275701.234 3274439.812 3246392.691 3954366.931 3703729.129 0 2561816.184 3911337.631 6655847.047 3746920.561 3194595.512 5386234.101 6787630.958 6438249.15 5687145.552 5415720.568 3209642.034 5154055.528 2886936.879 4269142.645 3793549.927 4829796.797 3812966.925 6532956.865 7394500.739 5478715.984 7434841.168 6039139.648 6644646.06 6846370.105 4573259.343 5644655.147 3861158.088 4876858.44 6199996.423 6407769.443 5124458.892 3819719.802 4258722.705 2028499.86 1612173.628 1244103.144 1629845.314 1169527.142 1546154.19 0 1654142.153 1645407.121 1233011.553 1089948.672 1650901.819 2156665.966 1378698.19 982264.4045 1681799.645 1581977.333 1325755.624 1451767.172 1804880.594 1870282.699 1392311.971 2011415.551 1919506.923 2010039.926 0 2163012.468 2658124.77 1778158.603 1398810.007 2772566.718 2475727.064 2608254.518 1126128.285 989489.0229 1943860.678 0 4335337.977 2479262.588 4249680.481 3031703.13 1828689.863 4035111.156 2300007.292 1149333.616 2532843.921 2308533.922 3952864.872 1203033.21 2487038.571 3701500.763 3689553.896 2948066.655 3762018.425 647750.354 4318737.221 2217537.556 0 4643023.032 0 3965952.648 4739349.863 0 3866442.412 1139180.583 5336010.746 6926938.688 0 3339215.462 4181303.43 0 0 3756540.755 5715073.572 5339355.047 5019311.389 5258657.051 4624363.909 3413933.489 0 0 0 0 4114800.929 4361215.355 2899075.076 1036464.939 2617147.856 2339265.581 2337205.975 4487224.612 3873611.486 2420452.799 3374970.061 0 0 0 2688330.233 236180.5284 1630117.165 430873.7435 3985823.373 4164224.196 4666064.733 4384641.372 4049294.241 1312008.981 4591804.354 4666097.741 4358317.926 5262160.77 6492655.063 5158763.493 0 2989104.087 5703554.562 4368482.468 4389127.071 3621164.837 4851204.055 4729572.25 3221516.782 5182062.818 3999587.008 3341158.396 0 5086105.462 - - - - - 150.0664 286.5 4 150.0763_76.2 3165840.168 3375428.508 2746244.548 2601765.426 3894384.118 3926481.343 554273.2437 154431.9779 742745.0467 1504881.618 343379.9915 645074.7336 818150.6963 237009.7384 238361.4803 922966.8576 384508.4474 243834.8959 584313.4291 94186.4364 545292.0073 838457.0428 1071002.846 430116.1303 3456595.989 3871792.435 1854635.025 157891.0702 780363.4668 588183.2333 598702.5823 150320.7461 1126362.878 0 319671.0335 700306.1417 1243199.322 595978.5313 0 369853.5022 1052694.527 247343.0332 1735689.015 552892.0748 4047494.517 4124531.465 2447009.964 2459638.245 2905284.007 2318082.725 1893864.491 2020076.854 1605082.9 1889445.931 1419079.072 419112.1768 784931.3024 3383036.085 701330.4532 1874771.727 0 855206.1095 593328.6981 527950.8314 3373001.247 296184.8302 733687.7382 414030.1427 1571734.913 2218990.219 1185007.089 768176.3413 1709506.53 1620602.135 436053.8227 2840414.96 789220.4565 0 480075.7258 490296.7187 0 0 483727.7472 674833.5861 2807416.299 0 2106476.207 3964530.962 420923.5144 632318.2436 304120.7022 508339.3807 2723653.338 2503661.208 1978840.727 1674467.772 1689921.244 1633063.862 1728635.876 1579613.145 1444330.265 1548045.706 543199.0752 2528069.074 820885.8232 0 0 935126.8237 531469.7446 1389837.184 642197.0278 0 713742.1331 0 491780.5333 4698710.165 1282845.085 595297.3187 0 768462.7434 1348592.802 1446227.886 505286.7903 0 1086527.933 5851362.761 526909.9103 504731.97 5054859.73 2449246.194 681313.3723 0 0 604278.1018 1574374.475 0 651346.7257 478132.2147 737883.3835 429112.2635 2178863.208 2328108.271 1527471.59 1464847.498 1556035.522 1715237.044 1827315.839 1836230.573 1331660.318 1427005.407 694932.5176 68035.0776 3781431.934 131090.5067 0 0 331124.3527 1021975.481 4827962.873 5723162.64 1002445.621 1648185.898 824655.3941 437282.8784 355826.4713 589413.5571 215471.5057 1240204.723 1308740.581 339449.8068 452698.2766 251417.6117 218350.4576 4227341.322 415645.0988 1277578.188 218143.6642 386775.6085 1168848.679 1013740.903 3015043.255 518192.8177 805161.4806 712611.7382 1058383.237 2824477.275 2816878.829 1836486.238 1847420.439 1824100.444 4105205.785 C00913;C02216;C02241;C08434;C20314 3-Methyladenine;1-Methyladenine;7-Methyladenine;6-Methylaminopurine;N6-Methyladenine;NN-Dihydroxy-L-valine M+H;M+H;M+H;M+H;M+H Multiple InChIKey=FSASIHFSFGAIJM-UHFFFAOYSA-N;InChIKey=HPZMWTNATZPBIH-UHFFFAOYSA-N;InChIKey=HCGHYQLFMPXSDU-UHFFFAOYSA-N;InChIKey=CKOMXBHMKXXTNW-UHFFFAOYSA-N;NA 150.0763 76.2 3;3;3;3;3 150.0843_80.2 621055.6522 416608.7608 0 307597.2899 3629237.041 612528.0121 319571.8363 641688.6038 899618.3742 1417046.85 1022285.725 1490184.147 3178177.917 701751.8511 651728.1222 1065902.705 901442.4723 0 0 0 479350.4863 770392.2039 1211142.443 911765.07 645533.682 735465.7089 1331870.604 956532.4872 954405.9645 2317241.579 859742.4001 1064722.514 834613.4839 881529.4628 1230989.091 2087404.241 1218526.257 1373090.225 550688.1731 936187.0227 805532.9673 1101309.161 0 707719.0442 834443.171 644205.8297 0 0 0 0 0 0 784950.7036 1115626.489 1274183.297 337547.5387 580943.2339 263160.9764 292091.2157 1562151.341 0 914681.2692 2421742.534 653712.6013 703053.2953 398185.3235 1321697.125 1545769.301 1375956.918 1141978.82 1858897.694 306185.5315 1086180.459 0 871417.4791 714772.6641 1899315.615 613600.3808 488261.8004 574343.6194 809335.6879 515075.4077 715928.7917 1477200.489 620802.5907 4875131.404 1109403.025 448684.2419 792023.3366 1288958.835 0 0 385952.2599 480895.6276 0 227410.9678 0 0 0 0 981911.8199 0 2073081.369 0 2864463.165 1140258.238 874819.0677 0 0 1670655.684 1937194.237 650406.8748 0 708763.2163 480518.5245 196541.6625 329321.698 865154.2505 583238.786 733239.4651 0 910340.5642 1082616.698 869983.5012 2045909.446 716004.3857 917255.5731 0 2247736.49 1997221.305 516222.2739 714473.5064 1115836.35 0 1794649.01 507110.7567 266215.7287 413483.2909 447257.37 1118129.172 0 207113.4586 0 0 0 0 0 0 0 0 2042998.024 0 0 178758.7784 582083.7146 535742.6944 2981187.316 1524199.597 696123.832 1171400.841 605026.5712 2434084.618 0 2868855.641 2823046.81 674383.8846 305598.4384 323409.8007 867540.9462 0 851701.6733 1165039.964 351494.1246 399157.7284 1075774.809 2061023.893 707612.0329 702216.3482 1010673.373 0 1422032.089 939231.7296 1316795.476 0 805924.9362 0 0 0 0 0 457899.3763 C00303 Glutamine;2-Aminoglutaramic acid M_[+4] Unique NA 150.0843 80.2 1 150.0857_251 0 0 0 550643.4612 132739.8321 366155.4918 760012.896 666161.0832 455843.7133 529540.1747 385995.136 0 520313.8777 451657.339 574583.501 622474.0229 662055.2631 648356.4482 477793.4963 629201.1074 444252.8674 1156013.8 661003.1772 715776.1961 527284.93 645552.7844 743641.2839 501180.5062 602886.7546 533953.8365 606397.776 638987.4862 727777.8138 552297.6689 723824.2871 597195.618 532708.6376 626475.8279 412472.2245 580408.352 993448.4909 977972.6028 785329.4081 731898.687 776667.8038 604003.3923 561095.4288 547227.9113 594381.1052 1008264.537 992723.8755 839420.1631 968064.4639 386950.3703 1066531.547 769025.8769 1251329.637 773699.9723 1108134.972 710115.7651 923785.4452 895957.2634 434039.1271 572579.727 679481.7907 807757.3475 578723.6389 624855.3305 505428.7185 556441.0325 504405.4919 576658.3691 297304.6139 343706.2626 497728.6464 357783.7844 443220.7002 481362.7874 408265.2893 467269.4839 476268.0508 562302.8477 649805.6401 444909.0316 402624.2652 516700.4478 478919.0619 354802.5729 387127.6102 441994.5886 395725.5663 638170.3263 403443.3928 565888.9207 382851.0906 596819.1043 221121.8061 639014.4972 499907.0525 583748.6287 648126.0851 731845.9312 759680.9023 787887.121 0 842313.9699 778267.9008 664327.7202 537376.289 257955.8219 0 495973.9775 747414.8823 645911.4956 678086.9371 432808.3513 432050.6154 718171.9059 739127.0732 900931.6179 460638.2421 242185.811 543911.8095 698711.1078 384231.9734 555092.6143 348294.8169 389146.1189 0 189168.7258 772173.5787 640181.7777 508917.622 287310.9542 0 663657.1299 416557.477 673190.7677 659086.0952 531175.6729 906036.0767 960452.3744 237486.4028 682122.9844 304618.5163 365136.0281 546513.4211 554131.2671 557921.4381 597528.4535 514434.3323 540309.4336 668503.3358 370529.8372 327204.496 776182.9602 426246.8866 776377.9362 325840.3417 833727.7685 748666.7167 425466.5307 550364.1408 460281.6096 0 518239.4145 702245.2559 586206.2892 627116.4583 629566.8752 315480.6315 645141.4594 515999.5627 598565.4637 428803.9416 723652.4017 795012.2656 608352.672 583684.0271 851743.7325 426438.4736 1000000.96 973162.5007 687988.2847 273570.9562 939904.0669 607091.9928 630731.309 531880.7314 583237.1412 474303.1636 C09281;C10259;C15453 Ostruthin;Glepidotin C;Doisynoestrol;cis-1-Ethyl-1234-tetrahydro-7-methoxy-2-methyl-2-phenanthrenecarboxylic acid M+2H;M+2H;M+2H Multiple NA;NA;NA 150.0857 251 4;4;4 150.0897_85.5 0 0 0 0 316856.0134 388691.3881 405678.7174 0 451664.613 0 0 749559.5635 690340.8047 469118.3867 0 0 501956.6011 0 340500.1622 0 383148.6892 0 573439.9396 424404.3452 634590.7122 371042.4303 734829.408 532181.4932 1403977.677 1811759.937 0 427864.4932 1061379.847 338036.0551 1354125.11 1001170.628 1184175.301 762850.879 687015.1854 461912.2907 0 0 1605897.14 0 0 0 0 0 0 0 0 0 0 0 0 543246.7697 0 389479.5351 305298.7182 1042966.669 0 1777885.346 0 0 0 0 0 0 0 1251914.644 0 1221557.231 0 0 870645.0635 0 0 0 0 498086.5978 1103688.414 0 972949.315 823816.3244 0 2732346.025 0 0 0 0 370026.2592 1196026.712 0 0 0 0 0 0 0 0 0 0 1149614.874 1049719.245 2118760.946 0 0 0 0 790394.8102 0 0 820229 0 718702.8366 0 580790.0591 821833.3957 0 1153133.368 90083.63441 0 681349.6191 292391.4494 372848.832 0 0 162310.647 0 3636675.804 0 943019.356 257693.2365 0 0 0 0 370462.068 0 131667.4092 0 992881.8128 0 0 0 0 0 0 0 0 611555.8885 0 0 294514.1211 1576000.723 0 758922.5397 0 0 273863.0847 393291.1115 0 0 0 0 419535.9693 0 0 0 0 0 0 0 218715.5247 585468.6104 1913500.815 635740.4992 149989.5879 1950944.854 0 216576.0572 565561.3847 0 0 413774.924 0 1055408.507 0 0 0 0 C01390;C01949;C02020;C02223;C07329 Prenol;Prenyl alcohol;3-Methyl-2-buten-1-ol;Pentan-2-one;2-Pentanone;Methyl propyl ketone;Cyclopentanol;Cyclopentyl alcohol;2-Methylbutanal;2-Methylbutyraldehyde;3-Methylbutanal;Isovaleraldehyde M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple InChIKey=ASUAYTHWZCLXAN-UHFFFAOYSA-N;InChIKey=XNLICIUVMPYHGG-UHFFFAOYSA-N;NA;InChIKey=BYGQBDHUGHBGMD-UHFFFAOYNA-N;InChIKey=YGHRJJRRZDOVPD-UHFFFAOYSA-N 150.0897 85.5 4;4;4;4;4 150.0914_13.1 462104.8414 3501587.445 1287446.064 277716.389 306308.6875 202256.3923 122332.2502 133008.6906 130279.0901 201613.1045 132546.1453 150011.1188 164796.0502 562992.6851 315198.1092 401623.1513 287900.1603 241997.394 206494.1239 154408.2147 107970.9947 137282.3763 10667575.99 62752.32907 62921.41077 109885.7964 137625.3984 148467.0336 249293.1721 263090.8219 231278.1972 177264.368 4640272.526 86187.63572 113800.9123 139361.401 0 91284.38007 88688.8788 34737.24051 116258.9132 292915.279 218411.4686 240762.3202 150878.8772 70601.99558 0 0 4974189.934 4958359.824 2653495.44 4019840.193 210506.4816 0 341819.9879 573756.1845 3163635.891 328226.3082 257772.1796 375986.6414 345552.7678 344096.4815 351235.6323 984554.4732 854817.7734 582539.0976 528705.046 447291.9442 401750.3553 234590.4445 321232.786 141481.857 0 0 203574.8934 395139.3175 707063.2966 633927.5924 353820.1221 277351.6983 512441.508 236816.7214 416547.5636 217103.2913 195804.6851 168347.8291 181074.4325 110437.8497 74550.43482 187224.313 47586.54006 0 102368.0147 537579.1862 278287.4041 0 4005493.262 5014915.333 2256749.384 2761871.469 251063.7401 383048.2455 337966.0055 453525.5985 406694.8542 353387.7068 432719.6422 531270.8952 507887.5404 641535.1704 753209.9888 657545.6357 700183.8828 706697.6395 492001.5872 686026.8677 573729.4893 435560.2947 443970.1914 493958.2044 579727.4105 440369.1263 354872.9572 448020.3891 316240.4392 526240.6101 387390.157 731745.8977 519031.365 474006.0448 717656.4748 352601.5025 586700.0829 420298.6802 404359.3647 358243.6751 328095.7609 463185.9514 405174.029 363962.3337 575898.6663 621168.5637 646206.1494 574874.1104 3672917.815 407431.9091 428420.6348 295749.306 70343.62194 132913.3691 66864.49799 71276.20165 65458.77615 72059.20091 65766.4606 1846178.772 103233.1008 120791.2536 83380.35082 95536.4771 89419.05509 75872.91708 8016132.435 8692766.641 12672624.56 76651.90526 75497.21114 65222.79003 64231.2138 87205.76602 106791.1097 99234.70715 88922.34776 79725.40718 62331.45869 61192.97609 76262.66186 49527.70761 49363.2527 59819.8444 74337.67028 60248.3631 87278.3 96115.74615 74554.93796 71494.30496 59917.44772 258812.6317 55448.50239 386151.5434 711802.526 C08301;C17236 D-Cathinone;Cathinone;3-Phenylpropionaldoxim M+H;M+H Multiple NA;NA 150.0914 13.1 3;3 150.1132_61.8 948300.3162 0 178075.6029 465045.7977 16555621.02 16402684.04 6282741.813 2541892.204 5503557.826 11880155.6 14826888.12 7122519.489 7406009.105 3932684.974 10866755.08 17897303.66 2758888.121 601091.3929 13166312.47 6922609.618 6978655.182 10096847.48 10049635.68 11116123.23 15558128 15725006.08 12572836.49 14818179.88 6043259.77 3995631.737 20405098.63 3353689.07 3671468.562 2509523.427 12076193.69 4228898.251 12064149.3 4012469.95 9973045.872 3461705.087 2115133.878 12933294.32 5543054.315 12667928.71 13856089.72 13662760.2 178519.5693 304906.0968 0 2158856.077 7856352.345 7731893.122 5883056.926 5961303.831 8814370.496 4569275.89 12208562.66 2909576.884 4704420.53 8043574.304 6100966.845 9590311.123 14131186.41 3071336.322 4834800.641 3240210.686 4238091.066 12682314.43 4632888.863 3742593.582 8047989.382 3776428.172 6083655.358 5376047.963 9197005.95 9943505.714 7625033.613 6498711.271 11650549.85 7938175.708 5587189.583 11118315.42 7396522.734 8427740.059 3598000.575 3244896.094 3222340.014 38718889.55 7296336.077 5671352.353 3611107.346 10716556.23 13049701.82 11708647.9 8073804.179 7949402.099 2458230.803 4502291.18 3286863.306 2189983.371 7004076.953 5390426.822 11917209.38 7506116.383 3176210.459 4233643.558 3209068.275 4052800.298 11141157.4 10835995.24 4863751.54 3583657.556 8032659.149 15417645.47 3384861.107 3893359.868 2803571.451 22123157.4 4883374.777 6518129.137 6837701.197 4457072.679 4815881.671 2941924.261 3748780.247 17417429.98 6505563.848 6539453.517 6329623.658 4956153.304 6844173.956 6467477.15 14567923.4 14327710.76 7489397.531 8139327.346 6043724.296 5960346.655 33511989.28 6288805.023 10780651.15 11462248.61 3499871.061 3169232.02 5300347.435 481538.7547 0 0 4583773.733 10179222.04 9909943.951 0 2264847.364 7119251.709 5999538.035 7048798.32 10813143.37 6101166.587 15094923.7 13231287.46 10216648.7 10727248.31 7593894.015 6033542.53 4870975.797 16742554.05 5074578.853 5351890.709 6307753.814 9516793.542 7557483.56 7394635.656 6451709.731 5524141.024 10459893.8 9196991.363 9004027.265 11914590.91 8968287.057 6728019.463 7924127.798 13165829.53 3911947.695 14807449.31 21816755.67 15779003.14 13824036.77 0 0 0 2211343.437 C06771 Triethanolamine;Trolamine M+H Unique InChIKey=GSEJCLTVZPLZKY-UHFFFAOYSA-N 150.1132 61.8 3 150.1166_96.1 627343.3842 442049.716 362944.6373 433455.152 3962887.368 3909458.483 404091.889 685535.7297 1047335.487 1526746.683 1537681.423 877113.3956 952487.0401 1589619.581 747102.1847 1669342.952 1090354.779 624789.7165 904184.36 748102.2925 1511693.273 2297813.981 1553153.384 979026.233 3773384.394 3827435.988 732604.8364 1232945.026 1498370.278 1068247.818 1171804.952 1160768.434 1249752.74 1014136.402 1198960.028 1055681.027 1194661.09 1270132.497 725271.2474 1161844.624 1013097.952 0 1899942.289 1775457.768 4058802.369 3759326.876 406701.0624 394247.7924 0 585224.0943 3691599.257 3437338.086 1644340.183 1663048.308 1142712.487 728744.6853 1023089.627 813479.2933 952224.1217 969955.5737 531768.4252 888285.1867 2320635.867 967942.5171 1201810.035 601858.8591 568395.4139 1260099.405 694849.6597 797629.0589 777775.7683 1147556.829 1416868.924 1374203.356 1066437.446 1652092.668 891225.8457 662091.8189 915015.9774 959737.7595 787435.4841 1144927.736 1878719.095 1254869.596 1291776.225 910425.2623 978183.3884 933973.5907 1211969.32 2388470.554 1087197.647 1556206.141 5333302.8 5441536.075 0 3037339.006 466854.5914 67688.96687 391302.4904 291021.0483 970143.4925 1016125.536 1197967.758 225558.4146 705052.6539 953120.5126 591429.7243 870286.0096 1359936.196 1649899.722 1373366.906 940473.1124 3207999.255 1851583.729 721349.5497 981183.0472 751411.2769 1609395.306 1305432.51 1281969.533 832131.8292 797077.0433 1363220.804 834680.1997 1287523.461 1970501.227 917837.1333 2003606.047 2850362.231 1725325.091 2948936.145 931830.8658 1500675.29 690253.4604 2964153.76 1232792.104 1095906.179 1678257.613 2336599.9 2379393.942 4284761.034 4356552.906 382494.4136 440902.6481 122560.9257 344459.0677 0 0 303422.0524 267557.0451 1673219.847 0 255387.7165 176674.2554 1750440.107 1948408.046 1190418.603 1673544.155 575465.1633 842668.5945 2623230.004 2897847.846 1990121.857 1715131.148 1274570.716 1880694.586 931065.9674 253353.4252 256713.9947 2390992.147 2342021.743 2005551.602 527669.7222 1759100.153 3028613.282 3342482.931 2499991.923 889597.554 2841976.372 2332256.971 2589422.267 1572029.461 1351406.403 2202668.45 2534644.246 2617307.493 2323382.31 0 0 290857.3117 782545.3565 - - - - - 150.1166 96.1 4 150.1278_13.3 549869.6778 303574.9563 176179.3043 203260.748 1769256.67 1659595.058 160140.1511 212974.5836 235374.2368 157984.9066 357042.6744 178338.3184 326075.7594 355764.4803 233385.1669 221035.7823 171876.9826 249802.2182 285205.5884 155123.8125 168043.6568 226127.198 241612.5404 188919.7805 1397096.894 1785814.609 846359.199 200856.7126 197170.3995 274016.2851 217899.8246 219716.1231 179881.9522 191822.6539 168867.9333 163997.3509 569826.6577 258475.0277 189897.3524 171248.0948 465917.548 314215.4749 156397.6088 200269.2899 1368425.639 1736860.307 159035.9849 178485.017 152190.9396 272036.8229 222192.0764 236790.3702 1780572.572 1970874.507 236743.3672 270673.4141 280349.9146 216148.65 358460.5249 271173.3843 237171.5452 258762.9835 243092.957 569979.4834 502667.3288 302405.266 255169.5078 261464.0461 227361.1183 218247.688 216835.9884 225658.7084 1527379.018 1927225.142 223758.9503 194493.146 291081.729 241225.3927 233691.3918 236791.0141 239405.4753 203443.3537 240232.5349 212407.7266 267157.8475 341304.431 220311.9566 204937.4695 201304.0734 200484.0965 193023.1756 186713.8281 1737774.09 529229.8168 190498.2132 187136.5332 212782.1409 163487.7677 214770.0649 185774.6776 1754030.138 1660746.79 233458.4198 206228.5242 260351.2716 208779.312 278508.0089 247844.4982 242944.8234 282074.4876 258827.2467 175688.4335 254511.7814 229086.6177 201912.0819 249433.6524 311477.0957 222394.2598 207461.4212 222733.5833 1700369.483 1852494.519 218341.9167 224248.8157 219515.8718 376299.9305 230160.5994 217231.1371 229395.6561 228075.4858 213723.2747 240927.1187 207965.8474 164837.8974 231140.4692 200617.6377 221601.6366 170670.8746 186756.8269 211040.6001 1764003.057 1578605.106 211384.4827 211399.7881 151079.3395 175813.179 202830.4139 208999.452 1513594.479 1631155.29 187468.197 210425.4617 192831.87 228742.4283 252286.2236 247362.1578 264482.4159 237864.0838 326571.6991 244940.4416 236366.163 230550.8653 238510.3141 247132.275 196363.071 164829.977 140972.9518 1864718.128 1818006.181 259816.9198 247400.9239 218507.4113 225897.7743 215467.3764 196332.8335 195621.4762 236349.4936 172616.9168 142650.3595 186108.671 193300.5517 193160.9939 253128.2226 238520.781 203350.2669 1497443.76 1666708.813 217475.8463 158580.1117 204167.4556 179905.7127 C07164;C07438;C11001 Methamphetamine;Phentermine;alphaalpha-Dimethylphenethylamine;26-Diethylaniline;DEA M+H;M+H;M+H Multiple NA;InChIKey=DHHVAGZRUROJKS-UHFFFAOYSA-N;InChIKey=FOYHNROGBXVLLX-UHFFFAOYSA-N 150.1278 13.3 3;3;3 150.4905_159.7 1772150.352 2401370.908 5406524.092 7393927.732 2869853.305 3386859.318 2357861.813 2302179.245 2863137 2820290.7 3564220.314 3139790.514 4273282.412 3098777.913 3486770.329 2718815.018 3952073.389 3402113.253 3603481.631 3963317.143 3743135.339 3829410.545 3553162.925 4186962.409 3355864.375 4146215.125 4270177.324 4299995.175 4195677.742 3203359.426 4015800.204 3882525.464 3405234.181 3977932.291 4518545.484 4027318.926 3915307.329 3607398.259 3903113.685 4090524.513 3870523.382 3112997.562 3338384.211 3253130.917 3517149.254 3794755.133 7079728.05 9041325.753 11268455.23 8369359.5 6612396.199 6791136.042 3655875.19 4624238.908 2784411.981 3482600.002 3668861.382 3378835.675 3253021.146 3377873.735 4706208.98 3214564.66 3068156.163 3131859.681 5340070.711 4774351.854 4775632.094 3958571.302 3643625.161 4161734.267 4391406.652 3717458.718 4531802.645 5080607.346 3870516.318 3331868.055 3324055.874 3232362.815 4054032.673 2567158.831 2932744.861 2856252.768 2858920.858 3389421.542 3990155.423 5425683.886 3303179.309 3863866.712 3788656.871 3426294.071 4088305.499 4461793.718 3059200.013 3367113.884 7387304.603 8146995.446 8217472.018 7015530.353 7741986.13 7936603.235 3256942.712 3371464.711 2893558.683 3667498.458 3764560.544 3325951.671 2903570.572 4260884.555 3544959.46 2789889.299 2486463.885 2469056.47 2360453.132 2898322.021 3214628.906 4195096.833 3408140.484 2513477.494 3252663.428 3074296.486 3648274.103 3671832.169 3736222.156 4030215.465 9372642.769 3145786.317 2913638.817 3459128.275 4895626.773 7466035.219 3543218.178 3815899.602 6785933.593 4646254.439 5461739.864 3325958.233 4347160.807 3493350.969 4309761.654 3803746.528 2191405.58 2288412.853 6829279.198 7473263.99 6757830.67 6975593.61 6463751.707 6930497.645 4065774.507 3859417.781 3452482.361 3984643.855 4098960.6 3553760.607 3831464.454 3774509.517 3255547.54 3179551.512 3099526.697 3505569.529 3830581.514 3781169.491 2553406.504 2408911.451 2239875.73 3115990.828 3909207.732 3912330.956 4060378.395 3355562.923 4046961.969 2510024.354 2931389.219 2703897.829 3435201.493 7912461.55 3066289.371 3408157.388 4826239.802 4488201.628 3265855.712 4596791.906 3282620.256 3267907.699 4212741.06 3456627.919 3672657.394 8853950.785 9469566.72 7529568.44 4562646.024 - - - - - 150.4905 159.7 4 150.5476_114.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1025156.639 889814.8232 1268880.559 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1163870.603 953384.2948 1627205.789 928637.4038 941238.6255 896497.2735 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2101842.07 1968011.152 2522295.04 1857932.132 1995164.186 1991407.205 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1978098.278 1862764.623 2161198.881 338252.1165 C08472 Avenanthramide A M+2H Unique InChIKey=QGUMNWHANDITDB-FPYGCLRLSA-N 150.5476 114.4 4 150.9324_56.5 21569321.49 16271339.82 13188035.07 12698144.18 19664959.85 17621219.7 16649063.48 19582486.66 19761467.72 22315271.53 19394261.36 21279418.88 19392500.6 21936126.37 19495506.81 18430128.06 19502385.63 20319153.85 23710259.27 17044031.44 19114079.08 24603526.41 13288886.91 17692380.5 17132061.68 19051838.63 18758655.56 20117512.77 22947635.85 23877669.66 22086728.43 21116596.13 16246871.07 21477002.77 21600722.67 17106032.35 20590500.12 21071883.76 18300423.01 21029057.35 21321094.82 23216945.84 22019462.14 23333389.93 17977221.64 20163753.86 11094042.38 12826473.09 9768998.247 11695212.97 13003177.53 13137140.76 17926563.24 14470376.82 21807059.32 18390333.28 18116043.24 20112075.88 19568409.9 20212689.64 20069896.93 19398676.97 26140849.41 26417943.6 22048182.65 17899087.36 19622715.54 21950577.97 20636257.69 20114223.33 20584392.39 21247618.26 14761657.51 15286711.17 19251097.35 22560204.35 19987730.11 18522666.33 20643102.36 22442699.85 19902886.66 21984090.77 20831695.5 22586729.61 19739409.21 20691954.49 20231735.33 22688261.61 19802218.01 21095275.25 17948367.74 18855337.64 16417454.36 18028339.04 12199650.77 12472811.17 12009256.28 14991261.27 12683217.24 13874328.83 13000710.38 15062392.18 22120174.26 18351083.94 21432653.19 21419543.47 20667627.94 20180755.78 25744449.64 24789557.87 20059960.13 18207016.43 22975316.27 19818646.33 20561477.35 19213582.31 21190080.51 20281137.71 20388475.42 23311462.68 13588385.11 13208526.6 18168871.33 19118403.19 20115715.89 20155482.03 18411645.67 18181312.51 23356733.93 23900241.9 20977855.85 20449070.81 21670500.5 18070787.14 20900726.06 21546229.51 19397461.52 20597215.21 23171806.34 21987409.44 16296068.88 15451639.9 10998911.23 13233525.59 12085510.27 13525830.49 14117364.68 14353546.99 13548106.58 15010780.1 20886497.99 17734833.4 17371185.64 16870878.04 20079541.38 18951456.66 20497474.22 19821447.99 17165145.38 18637772.43 22870434.61 25277139.94 22501407.25 23387771.14 26587704.91 18894498.65 19792379.42 13915171.53 14148819.46 21187071.72 22956680.36 22706845.86 17143282.03 18427959.28 22971470.06 24482473.6 22829927.46 19132254.5 18690068.61 19402113.64 20447004.52 20288539.53 22644509.71 19232920.58 20376305.55 16722802.89 17871983.71 14141576.7 13775703.4 13642480.83 18172482.34 - - - - - 150.9324 56.5 4 150.9769_41.5 3174522.115 9694135.374 5071600.807 4833704.503 385822.9503 369471.6979 2646128.114 3180654.2 2644481.989 3008104.292 4446217.767 4679730.748 635649.8845 2039709.7 4564688.765 4206649.838 7013727.621 5347244.179 5913845.022 2168474.846 4779119.386 3648083.352 3033261.392 2132446.598 474288.1699 424820.8199 1072283.245 4155376.254 2902479.538 0 2861748.004 1069668.603 1775819.976 2110196.573 461336.4982 379826.4888 0 2685292.816 3020567.899 2170688.709 1966318.797 1439248.8 3732399.703 2927385.184 0 676473.779 4455519.038 4788397.313 10001685.78 10910703.07 4923972.423 5690857.529 2366400.507 2105834.402 2419574.842 3536694.83 4571599.452 4679077.299 1094313.225 2038482.953 2583715.64 2889402.003 3007409.08 8649502.624 2238145.032 1993208.953 2502825.448 2254805.099 1776985.13 2053649.803 2247163.168 2034878.949 2109015.533 1878076.823 2166661.069 3644048.513 2805379.11 1821579.316 2386790.693 1781397.337 2462505.329 2971167.843 2903826.795 2669057.531 3166290.463 907847.9503 2299588.944 2645034.413 3053534.675 3439548.591 3321248.331 2962478.644 2354774.279 2181996.288 3659528.373 3801654.778 8824775.595 9525676.744 4688061.25 3752843.212 889448.7645 896624.3186 2549975.115 2261808.86 2494253.41 2004161.172 1773755.064 1445985.26 1038838.798 0 2927224.357 6180643.325 2082185.935 5326786.478 1448155.021 3009661.674 4096213.268 3319105.315 2151493.873 3773409.171 1329031.515 1222586.986 2175887.439 2720108.965 10348237.25 4309932.631 2490591.219 4148969.465 2563354.001 5387268.386 3341467.352 4076186.869 2468015.385 2242757.909 2639864.908 3448403.521 3191161.31 2960311.481 4226925.113 2610183.327 1976560.654 1473234.673 3901174.859 3707069.047 10256516.59 9472022.671 5280705.832 4842022.054 686011.4266 1152457.731 3565899.397 1467454.53 1310305.169 1251998.355 1991108.381 2662929.956 0 3955981.078 6628355.014 3802318.195 1631782.325 3406112.032 0 0 0 3244681.237 3797648.463 1843354.738 1710263.447 2833148.631 7301229.368 3953215.333 3919323.245 5752108.991 4879570.941 2471465.832 6163055.634 5230325.142 2830915.526 3651362.071 2963476.131 2265721.796 4642056.783 2943029.545 2629894.545 1950584.366 1730298.687 4378463.766 4332687.962 8903845.414 0 - - - - - 150.9769 41.5 4 150.9978_59.6 7376625.254 0 0 0 1591865.71 1425198.684 1606876.115 1504981.701 1524088.844 2722647.452 3392511.981 2103189.321 3638546.948 2340247.849 3647138.115 2438130.278 1393703.689 1828331.583 1668085.968 2047778.731 1917927.4 8724153.046 2039162.107 8200768.956 2026268.371 1763984.292 2698025.732 1863111.017 6453384.32 1824096.383 5905546.153 6010437.06 7197666.616 8296132.99 18520469.6 2191743.257 7639169.027 5099618.439 6110154.267 7107721.229 8997824.854 8481782.046 5149566.918 9956730.478 4214466.213 2845692.721 0 0 0 0 0 0 0 0 2537027.994 2091318.996 299181.981 1171421.257 7627553.682 1646547.006 749514.6296 6617776.158 3821212.512 12998988.42 7476324.649 5433363.377 4649428.439 2562430.296 0 6561666.341 4450380.513 7639968.322 3904972.502 4025543.356 3096216.324 3168018.485 3453487.961 4729057.404 7110578.635 5712384.519 8429856.045 7978778.247 10023418.75 6583496.388 4442430.919 3481895.344 5758519.793 8392677.175 8476912.613 4339053.67 3409421.855 5876357.461 5258240.612 3973648.985 0 0 0 0 0 0 278758.9648 511032.4214 4904550.022 685424.142 48917.55127 4729225.319 1496562.608 2543953.92 3355632.734 163515.1927 2456085.881 2694839.703 4836831.472 8085361.549 4000662.276 2587233.868 6291095.714 6108158.17 7148666.953 6349851.347 3396199.823 2488307.275 5961883.612 9788637.969 6998203.347 4199679.069 8047798.936 4385455.902 4739450.955 4830608.415 10557741.42 3911788.51 146931.1748 9914759.543 8748135.54 9048735.557 6306855.709 8137404.921 8986797.239 10189546.1 5721324.5 5411497.268 1578908.042 0 0 0 0 0 765707.4128 2358136.704 5854762.019 1076094.745 480125.5645 3938806.043 4320324.38 3820733.235 1498205.809 1797082.039 1929651.452 1196211.716 7332862.588 5738304.731 779959.0044 1133644.152 5656509.273 4346731.433 1587208.676 4799986.245 3854564.983 10150877.14 6835589.393 5565508.281 7598929.5 5234561.435 13332300.65 5351021.862 7252739.848 5513628.888 535932.4981 8695532.31 5319014.2 8918664.481 4903372.192 778605.0648 9689147.125 6712643.171 7041569.57 0 0 0 0 C00258 D-Glycerate;Glycerate;(R)-Glycerate;Glyceric acid M+2Na-H Unique InChIKey=RBNPOMFGQQGHHO-UWTATZPHSA-N 150.9978 59.6 4 151.0012_117.7 599026.975 2065040.696 1708687.481 1684119.942 4132898.519 970479.3528 2848116.664 5548672.195 4716774.555 4010021.544 3436027.192 7865264.893 8422444.909 4919351.06 3980929.765 10997775.15 7175677.582 3204508.89 5886411.553 4436445.124 4771668.262 4118924.089 3808278.244 3602284.573 6791053.93 668974.5072 4152992.691 5837285.171 7319399.693 6387384.663 6052422.742 5082465.934 8893154.587 5305991.43 6857325.452 7403418.919 6523756.598 6185522.22 3528746.433 4377768.126 4355282.938 9255742.733 10788677.72 7910849.166 7179638.005 316356.6107 1898595.113 1559481.139 1920109.239 550533.3655 215069.9067 226472.7981 2474612.25 2545151.614 6257356.762 3321723.254 4324898.554 4901372.657 4836856.084 5408281.169 1957490.473 3116323.519 6373278.855 4316231.967 6726859.376 3677859.12 4452688.516 5847097.736 4797946.516 4768642.416 3664343.139 6099312.865 1971317.25 1732559.269 4621802.193 8865570.183 4847959.54 3107226.037 5158719.168 6975378.628 4477596.839 4997505.232 9003947.501 11870614.29 5554186.57 11242707.89 6443251.808 5479835.693 4623370.78 11810979.57 4116848.531 6852137.001 8987219.69 8386007.674 0 0 507628.8909 467809.1793 499308.508 502522.4726 1441062.645 1418563.036 8180342.186 2755002.546 6838749.81 3999823.794 4532446.894 4860328.535 5178413.542 4643211.224 6695702.854 3578863.758 11025606.38 6038532.669 3239670.571 4402366.281 3859558.457 4952010.241 5695464.465 4754552.427 1250941.089 1094721.365 5214143.172 4336018.416 9381797.969 10045375.97 4465684.943 6570042.565 13560994.26 11929800.31 10819867.46 6089105.957 8277429.294 4127605.579 9171731.572 4125323.772 4043299.745 4587114.002 5891168.447 5528034.396 5959973.595 5627773.45 487116.1779 410783.2038 473830.4499 749666.9146 819836.1801 781134.6166 1256868.569 1273924.554 6736210.593 1681749.236 2140587.128 1944273.174 5381546.448 8587877.441 4886167.925 6752886.837 4334367.872 6979740.344 8873249.634 10397532.86 9318915.715 7186619.07 4874421.519 7320135.531 4073829.725 1221243.46 1145883.749 8737037.431 8713431.636 5437158.316 1918370.155 7127200.401 8720803.409 11587548.23 7436894.49 4352442.004 7278114.387 6104037.467 7618774.065 5924533.46 4532541.36 3533486.981 5779688.86 5637230.835 4816133.009 880471.4461 805481.4407 779530.5091 596210.3123 C11214 Thiocarbohydrazide;13-Diamino-2-thiourea M+2Na-H Unique NA 151.0012 117.7 4 151.0171_78.9 801038.0936 1162613.249 0 555306.3156 836256.2624 210188.8666 0 0 0 0 0 0 0 0 453862.7838 664564.884 0 0 0 0 0 132301.237 0 0 566919.3731 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1390664 0 0 0 1224106.77 680244.4541 656180.9213 1540778.487 648875.8012 448055.2456 445628.7522 0 558011.7063 0 0 0 0 0 0 0 0 0 0 0 0 4318116.904 0 0 1185284.447 0 0 367003.0888 343632.9452 0 0 0 772238.3661 385485.7367 0 0 0 0 0 0 819766.8229 1753437.807 0 468937.8489 0 0 0 399190.6045 498201.4007 488691.9772 467502.2643 637218.2052 933565.1809 320837.6806 395142.0219 0 0 0 0 0 0 0 0 1563915.678 0 0 0 0 745365.7922 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305406.1343 0 0 0 0 0 0 382304.704 404059.274 961894.7555 1127108.453 826332.0029 718929.3723 85269.20909 112949.8571 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397923.3665 368228.5334 0 0 0 0 0 0 0 209957.0941 0 0 0 0 0 0 0 0 92023.93765 0 730110.3395 570673.1496 1333340.535 1514852.833 C16472;C16473 3-Fluorocatechol;4-Fluorocatechol M+Na;M+Na Multiple NA;NA 151.0171 78.9 4;4 151.0236_114.9 0 0 499584.7839 402946.5118 7305013.371 7427159.533 1032071.07 3483349.787 4356107.73 7106434.147 5488161.891 5275829.902 5844520.734 5557978.533 1305916.353 7690422.349 4666223.619 1446889.303 2959784.829 2269122.154 4582939.687 8818650.858 2057144.32 1822848.616 7201749.438 6817818.866 2261498.983 3814704.805 4890056.838 4219147.439 4286219.926 3517594.756 5849435.332 3305651.123 4649778.278 5387532.887 4394327.295 4013424.698 1939998.537 2216680.098 2742894.052 6511310.731 6991587.065 4740346.119 7864299.221 7618856.168 394456.8455 546763.1887 542898.9211 595339.3536 795819.1643 790285.077 2310741.289 1956416.976 2660934.867 1874126.953 1886800.771 2322824.454 2265747.894 3497779.577 1264623.329 2525074.159 2638900.548 2144537.021 4739249.315 2354042.64 3403817.161 3001203.83 4229890.349 4520020.782 2972313.459 5490924.46 2152960.676 1893356.041 3971481.764 7366668.96 3916635.706 2352188.409 3336953.992 6562966.848 4495980.662 3627744.965 7557241.849 9955031.223 4541020.649 8622790.893 6122358.309 5251917.469 4291597.178 9432452.609 3695978.755 5130115.649 8048966.164 7539749.332 770930.9579 1097921.886 945799.5067 703289.4064 630148.8755 600456.7692 1236787.149 1264503.161 6323329.428 2197591.777 5428753.118 2860381.806 3366425.517 3737354.147 4621892.859 3609285.278 4392497.658 3009560.168 8949617.613 4636457.292 1985585.767 3376674.41 3474140.103 3921794.618 4727943.698 4239955.69 953717.1228 868541.6745 4261383.868 3100866.959 7280762.531 8001604.381 3090504.658 5101881.77 10440634.94 9680090.945 8707065.765 4958581.957 6657690.486 3447646.241 7377738.794 3380679.185 3077428.79 3717236.501 4976713.687 4672057.091 4745627.18 4349223.781 571362.1164 493608.2691 457839.3072 525186.9906 795497.5876 904858.2124 1021985.51 1018642.101 5473457.984 1142161.884 1831051.286 1300005.124 4428297.081 6376249.106 3733231.164 5367235.627 3463668.502 4164877.805 6753867.33 8101352.225 7745556.306 5397747.738 4105164.382 5855855.281 3474289.304 1103449.248 1086267.133 7358149.947 7009186.102 4463509.905 1820312.942 6112682.028 7782146.821 8881340.6 6285514.862 3151349.323 6023443.653 5094049.24 5863539.133 4671163.757 2911094.685 2766382.353 4797970.567 4598471.689 4088984.08 1033832.377 966165.6161 852188.3731 698715.5195 C00552;C00898;C02107 meso-Tartaric acid;meso-Tartrate;(RR)-Tartaric acid;(RR)-Tartrate;L-Tartaric acid;Tartaric acid;Tartrate;23-Dihydroxybutanedioic acid;(2R3R)-Tartaric acid;()-Tartaric acid;(SS)-Tartaric acid;(SS)-Tartrate;D-Tartrate;D-Tartaric acid;(2S3S)-Tartaric acid;(-)-Tartaric acid M+H;M+H;M+H Multiple NA;InChIKey=FEWJPZIEWOKRBE-JCYAYHJZSA-N;InChIKey=FEWJPZIEWOKRBE-FNNSSLBKNA-N 151.0236 114.9 3;3;3 151.027_193 0 0 65727.0028 336736.0136 2307383.172 2324468.588 315332.526 703342.2959 814804.181 1111518.389 969890.7128 707071.7648 650929.5107 871478.2015 422169.8739 618956.575 776470.5017 202752.8551 692785.4422 553261.2569 871828.0477 1705942.522 885421.89 724359.7685 2888457.817 3474915.25 519709.0613 623226.8525 765647.3344 0 281376.6616 755886.9462 846336.8486 556322.4657 921652.6163 913595.6028 740489.0812 764475.1879 682277.2442 808915.3532 689147.5792 782352.4403 0 0 1601988.446 3165219.161 92310.26056 136934.9294 474033.8849 329700.518 1941825.173 1677250.532 890207.9522 696160.32 0 0 745398.5993 0 564913.2001 1026154.372 0 951531.3092 1617862.868 1085653.487 577839.2833 0 0 891600.5472 0 753531.2689 0 480581.599 693172.7509 482370.8146 634798.3978 1160027.822 0 0 0 0 0 0 0 0 0 909266.265 679934.6076 0 566825.8953 1528745.991 383800.4963 834740.4995 3083615.039 2437409.944 1165525.67 1467038.043 522355.5553 239975.5512 1014305.767 0 261021.1153 73370.1197 1245034.962 550589.5909 730014.1917 665235.2533 641563.1294 638581.9272 1350025.665 818000.3244 829150.3652 729141.1992 1219926.002 476449.6776 0 0 0 1261507.741 1224956.479 930246.8944 0 254986.3349 1103273.801 0 1153868.076 0 1149169.15 941312.8412 1592303.658 397677.6999 775273.3212 0 780915.8925 280613.6449 2827348.858 696460.3304 0 1052769.479 2034409.737 1702514.739 3009244.238 1794076.591 204856.6449 434714.5703 0 95274.97579 479718.2791 262159.8746 348336.1992 155977.7536 1179584.804 0 135634.1037 324570.9488 1295606.405 1313975.015 743687.7945 505468.4183 233242.0258 529819.4036 2105990.893 2404979.483 1907675.277 1454439.242 1079867.302 1362288.388 652211.6448 0 119356.0456 1090245.611 712956.8212 441641.4979 239274.6456 1221820.154 2320267.078 2650163.246 2012620.494 675321.8869 2159068.933 1927821.957 2409475.737 1190685.559 638381.0209 559102.9821 750148.4064 748054.1826 1359850.301 188914.6225 373638.4823 0 350632.0667 C01486;C05640;C18565 Chlorous acid;Chlorite;Cinnavalininate;Cinnabarinic acid;Glyphosate-monoammonium M+2ACN+H;M+2H;M+H-2H2O Multiple InChIKey=QBWCMBCROVPCKQ-UHFFFAOYSA-M;InChIKey=FSBKJYLVDRVPTK-UHFFFAOYSA-N;NA 151.027 193 4;4;4 151.0282_15.8 0 34094308.56 94049227.33 93047131.48 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 91225327.68 86994826.99 35901518.44 26761739.12 105365226.6 102488199.9 1489287.812 1320597.116 1344494.586 1359310.226 1294469.063 1338338.318 1346669.15 1308476.697 1302889.856 1308498.281 1864967.436 1277089.354 0 0 1257596.868 0 0 1188191.229 1217086.011 0 1223141.772 1270945.774 0 0 1195236.237 0 1207162.069 0 1239991.597 1241817.19 0 0 0 1232424.285 1193398.122 0 0 0 1214666.936 0 0 1240495.777 98045187.81 96571173.29 27095854.88 30641505.25 105541017.2 104569302.2 1096321.046 1041668.594 0 1065017.103 1470914.772 1009396.993 1043942.052 1033814.492 982997.0392 1034027.176 1019814.072 1060813.896 1030181.413 1012367.893 1039341.315 0 0 0 985625.3425 985961.2576 0 1019334.882 977385.7731 0 986271.1903 0 0 999091.2677 0 0 1014228.602 0 0 1100184.254 0 979289.3536 993215.7237 959932.8516 0 991542.644 0 1028772.796 100240699.3 97483184.48 33536460.18 35352412.49 105147003.9 101131863.9 883334.1718 941466.5632 0 881694.1367 867068.2804 842635.2836 837298.7194 859616.3508 848978.6541 0 891167.3104 816169.0503 819986.2291 853336.2123 0 828445.8735 768403.0757 808821.7806 809719.748 817354.469 856566.3145 809883.8242 818792.9973 817713.1471 784682.5946 800922.321 787591.2674 771742.3804 0 776849.456 830759.6566 0 818733.5811 785407.4007 761607.2692 797505.6117 793476.751 0 801424.7248 98433252.91 98018927.66 36454059.96 2249485.163 C01486;C18565 Chlorous acid;Chlorite;Glyphosate-monoammonium M+2ACN+H;M+H-2H2O Multiple InChIKey=QBWCMBCROVPCKQ-UHFFFAOYSA-M;NA 151.0282 15.8 4;4 151.0353_113.8 0 392300120.2 257909034.4 227582560.7 2499055066 2403803822 0 1149616846 1456054778 2365301803 2007155739 1756303102 1573851886 1713196000 817701144.1 2468888919 1537312027 605175585.4 1290355886 811738037.3 1442012100 2827044887 744738085.4 720214671.4 2274313738 2207108637 884574783.9 1281467353 1576191543 1594090495 1368289596 1108671077 1942591961 1127937231 1578012454 1792350554 1425270439 1382167399 709503529.3 906119254.5 947278595.1 2149249020 2170425214 1671119120 2423115292 2306349501 300022147.2 242147610.3 337690705.4 322991881.3 273994497.4 286385037 720020542.5 744684206.9 1558984224 898425167.7 1103515116 1184786048 1163320710 1254217127 590783380 831614603 1598886433 1085456864 1583579139 1002855192 1072156283 1343957542 1427921644 1341288926 1012414737 1704449119 646017676.4 591764781.9 1265671894 2423678533 1355600985 883666533.3 1371374977 1881500708 1102140016 1280893141 2426259235 3164243739 1532359933 2964090396 1813912974 1462202331 1237430977 3214337656 1136197795 1682757800 2371088854 2228571211 283737849.5 258577015.8 367470778.3 258780098.5 236534404.1 227965762.3 432571597.4 457478235.6 2189635653 755065591.1 1779679826 1033005228 1205088878 1245168389 1410222321 1258953280 1745577235 1046240581 2839051557 1593033980 857698804.4 1207840933 1074664351 1301112814 1516742143 1243963073 450099888.8 382932111 1449179855 1108787659 2404293890 2522794264 1167346437 1774959223 2888603539 2874477022 2719991949 1608936700 2194136651 1280959203 2409178688 1272921201 1227492435 1329397564 1563372072 1684707760 1637273678 1567269410 247907287.9 243989649.7 238709662.2 356455417.9 317599457.6 335370768.4 426934923.1 445445930.7 1817827388 598037688.2 699443743.6 628266839.5 1486315476 2187837966 1358832979 1718409463 1252139427 1772702822 2268798289 2309783808 2123384354 1862852779 1347314132 2033715629 1241979333 442084862.2 408662627.9 2370957741 2456019024 1484359568 695586685.2 2027439544 2348910862 2628945894 2028332642 1300425259 1908433882 1650709480 1956544196 1585012035 1320513785 1020184463 1643832625 1514893308 1401098369 404645865.8 346604247.9 389245212.9 286532966.7 C19302 Thioacetamide 2M+H Unique NA 151.0353 113.8 4 151.039_284.3 2073937.593 1632413.905 1506235.934 2754401.157 2022732.801 1782100.956 1778795.733 1593506.69 1030581.815 2190210.082 2460160.616 1616302.217 1463821.841 1902457.511 1241183.965 989230.18 1441245.566 1161735.678 1846755.615 2062226.695 2800737.483 1511747.803 1856194.346 901636.218 2575933.478 1954171.19 1837676.902 3003388.206 1756313.457 856498.4871 1254476.629 1720221.331 1311684.118 1178843.147 2235677.039 2636634.65 2579832.21 2181574.967 1403706.19 1752945.491 1952903.602 1439774.932 2373280.208 2201660.054 2093745.315 2125507.729 2508623.944 2562505.605 1302200.009 2380067.537 2401778.638 2090784.226 2282198.533 2020212.36 1530819.157 2009093.073 2606113.775 2340338.079 2105233.434 3626105.228 1818311.4 2034847.589 1331266.487 2140003.204 1773693.478 1140055.796 1891019.141 2124995.517 1961053.895 1867119.376 1301305.579 1024328.059 1464852.956 1385416.874 1700086.223 2066970.767 1213806.756 1704507.124 1600441.233 1341366.437 1592110.565 2047029.786 2185658.48 1150016.231 1001370.543 2562883.878 906146.4541 1112699.164 1669903.683 2020211.941 1400979.896 1712207.252 1655095.842 1624621.703 1930422.226 1870677.213 1043035.193 1236187.35 2097999.944 1274560.283 1464561.853 1242306.281 1167084.765 605359.2049 1074916.097 1056732.819 1228505.558 1128556.954 1632213.756 2066977.927 1010603.14 2320553.677 1481110.214 2513377.426 1930734.822 1799147.587 1409264.545 2254365.617 2027833.088 2251857.336 1535938.953 610797.1269 2095572.622 1563136.431 2050174.059 2232159.234 1516346.656 1362869.834 2927744.058 2959517.275 2303522.875 1597930.187 2161220.472 2077347.726 2074502.771 2347530.64 2529741.506 2239978.097 2348185.353 1753193.906 2349386.28 2090228.704 1642979.032 1284715.571 1039006.307 821364.356 1468072.664 1886481.051 752137.2655 1315838.073 1607838.595 1164279.646 1412098.883 945931.7127 2050322.225 1682761.528 1330365.452 1313034.457 1739314.997 2073967.671 1895918.361 3083918.006 1491595.135 1365485.395 2084108.887 1470409.218 1537714.231 1058526.456 1061137.947 1651951.146 2017533.452 2801415.247 1076375.857 3062494.004 2589811.562 2335184.311 2111810.489 2345299.855 1563933.076 2366814.537 2807074.238 2027594.34 1605375.752 2994453.616 2171603.168 1712607.559 2078329.405 1780264.111 1989915.077 948164.7512 2505077.007 C02137;C03057;C10812 alpha-Oxo-benzeneacetic acid;Benzoylformate;Benzoylformic acid;Phenylglyoxylic acid;Phenylglyoxylate;2-Oxo-2-phenylacetate;2-Carboxybenzaldehyde;Phthalaldehydic acid;o-Formylbenzoic acid;2-Formylbenzoic acid;2-Formylbenzoate;Piperonal M+H;M+H;M+H Multiple InChIKey=FAQJJMHZNSSFSM-UHFFFAOYSA-N;NA;InChIKey=SATCULPHIDQDRE-UHFFFAOYSA-N 151.039 284.3 3;3;3 151.0478_79.3 25474985.78 5067747.938 8633275.442 8025210.741 70466230.46 69676469.13 27367905.66 45783540.64 88459013.51 84949845.73 98508697.81 147642091.1 190691439.6 69700010.21 55667101.92 132504040.2 82569923.67 25606571 57736990.64 73341691.29 78035596.98 104889764.6 97422396.9 85081628.55 66730251.41 74133252.98 110880292.6 83833453.96 115709243.5 88598386.2 88664251.21 64447733.37 105021005 110472138.6 89309097.67 118606704.5 137335133.1 161828686.3 71176516.62 91729611.31 124235227.6 139648788.2 82009681.44 106731270.4 72231762.01 75955302.28 11928707.16 11365079.39 10037880.66 31457344.16 36142573.47 34725747.59 37485391.16 38223449.28 74420288.6 48353079.18 72187997.54 63448810.86 62398209.07 141074488.3 71847585.05 90372317.53 139498644.9 74432860.6 79821593.84 62422668.54 49419837.77 106697913.4 90917466.12 126047837.2 78615584.17 62455739.45 35873765.73 37416607.78 98191387.16 97006881.21 72921591.05 76000367.48 63672087.74 90817742.89 93793197.6 68881778.67 99211485.4 177917509.4 82976041.86 274944176.9 93917213.85 73544612.91 70058863.91 116598738 58303305.06 88473589.66 69088681.5 66516260.05 31079622.79 32840076.3 28723479.41 25324919.48 29779093.19 29150866.54 31271718.54 30773798.09 89779033.94 52583683.67 169158792.9 60788593.41 100044324.6 58624910.51 70880237.36 89123441.85 148538708.1 61863228.17 89628001.91 78748520.35 73746413.21 64326157.33 66638789.4 90027606.17 87279393.22 90708229.98 30558894 29736181.39 106140761.5 101294977.8 162487039.4 95317661.65 100816154.6 69632260.56 172559418.6 170623440.7 88506041.22 85960923.9 124954864.7 56144171.52 200644010.9 61757459.9 67234229.08 88822480.05 79657145.33 62810138.87 54445963.87 55596294.04 28033606.12 26288532.9 26168102.5 19029739.73 28880239.77 28707078.4 24261583.05 24723706.4 57780956.72 45445681.01 48720852.53 43181730.44 84106023.68 81017946.9 89303540.31 134881019.2 84604128.48 129706990.6 93510399.12 136939983.1 83160847.17 93762598.29 92417001.03 101002024 68760758.49 23891072.42 23443590.73 92582402.19 102676813.2 135271362.1 44379815.79 85366026.43 161082640.1 153006580.5 97469966.14 85632074.4 107317016.7 88665993.67 168667214.1 118721011 90862309.33 94700976.91 135742152.8 55196292.27 51343872.96 26034132.01 27129013.34 22270378.56 81448831.14 C04812;C11351;C13414 1D-1-Guanidino-3-amino-13-dideoxy-scyllo-inositol 4-phosphate;N1-Amidinostreptamine 6-phosphate;1D-1-Guanidino-3-amino-13-dideoxy-scyllo-inositol 6-phosphate;Sodium 3-ethyl-7-isopropyl-1-azulenesulfonate M+2H;M+2H;M+2H Multiple NA;NA;NA 151.0478 79.3 4;4;4 151.0615_44.7 6549365.121 3840802.698 3914515.735 4250937.326 3082682.164 3029484.036 2150901.63 2889708.162 11960448.78 2275987.873 4614071.788 11260541.6 15720895.4 4819993.659 5164240.705 6904443.125 6364181.462 2773144.388 4363595.919 3917016.419 4539950.646 1989327.395 4062938.511 3685007.233 2712953.646 2733226.926 7963420.653 4855157.543 4486060.74 0 3865210.776 4036369.477 8219234.539 8539804.4 1034641.841 6955754.73 11065960.13 5613311.649 3238064.288 3627133.913 3555036.356 5633136.629 5096002.438 3899630.83 3256988.973 2824088.851 4060108.571 3392274.766 3131229.742 3927808.143 7707357.428 7426611.665 2505496.892 2675357.081 3637803.743 2559650.037 5597969.676 4379409.995 3606491.646 10038457.32 3521572.839 2680555.155 3257010.834 2675729.068 2506203.924 2476472.132 3638903.286 4017637.695 13431233.17 3699836.863 4123172.296 2025933.394 2094701.28 1778128.263 4875359.919 9975193.823 5630051.916 5380409.424 2956985.865 6813738.17 7446744.132 2900545.895 5059104.728 8923037.671 5886424.043 13505739.92 7060136.419 8489539.031 2239738.37 4741337.759 3273674.327 5996488.68 2591928.789 2666357.04 5080096.614 5169551.614 3041919.551 3645386.981 3922189.139 3808963.564 2762360.753 2558528.785 6307751.809 6824548.537 12900251.27 2802339.093 5884525.791 2349950.573 2901857.435 8212108.801 7127273.375 3028986.924 3825065.102 4735351.997 5091796.301 5177218.415 3383184.818 3483800.304 6082042.187 3354239.537 2342765.605 2279502.299 5526427.169 4989543.959 9402005.031 5162232.25 3683332.281 7144780.428 10920153.37 14168359.48 4090517.613 5853913.097 12587051.06 3604946.983 7271168.388 3282574.725 5337925.683 3860870.034 2202576.179 3186813.58 2552858.455 2772841.517 3408314.618 3714864.952 3262611.745 3318208.918 4374430.56 3984240.235 2129420.959 2149673.555 4724817.587 3828215.224 7269085.069 3955484.495 5560966.329 3632964.992 5334837.557 1550619.129 8269486.862 8120841.886 2602833.249 4790063.432 2703301.173 10044813.8 12640709.68 8781915.358 4682801.512 1846586.511 2334801.072 5408012.451 4546740.457 4738998.385 7336850.645 6315629.725 5160664.835 6039566.58 5907767.846 3429914.704 3648453.829 4160442.994 8871277.598 4291627.82 5849871.379 4527047.624 5908231.661 2394249.428 2489275.786 3641979.328 3945358.197 3227622.843 6079676.433 C00121;C00181;C00216;C00259;C00309;C00310;C00312;C00476;C00508;C01394;C01488;C01508;C01510;C02096;C02204;C02205;C02479;C02604;C05052;C06115;C08346;C08353;C08354;C08373;C11476;C16639;C20569 D-Ribose;D-Xylose;Wood sugar;D-Arabinose;L-Arabinose;L-Arabinopyranose;D-Ribulose;D-erythro-2-Pentulose;D-Arabinoketose;D-Arabinulose;D-Riboketose;D-Xylulose;D-threo-Pentulose;D-Lyxulose;L-Xylulose;L-threo-Pentulose;L-Lyxulose;D-Lyxose;L-Ribulose;L-erythro-Pentulose;L-Arabinoketose;L-Arabinulose;L-Riboketose;Xylose;D-Apiose;L-Lyxose;L-Xylose;L-Xylofuranose;beta-D-Xylose;alpha-D-Lyxose;alpha-D-Xylose;beta-L-Arabinose;alpha-L-Arabinose;Ribulose;L-Arabinofuranose;beta-D-Apiose;beta-D-Ribopyranose;Ribose;alpha-D-Ribulose;Dipropyl disulfide;n-Propyl disulfide;L-Arabinose;beta-D-Ribofuranose;beta-L-Arabinofuranose M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=HMFHBZSHGGEWLO-SOOFDHNKSA-N;InChIKey=SRBFZHDQGSBBOR-IOVATXLUSA-N;NA;InChIKey=SRBFZHDQGSBBOR-HWQSCIPKSA-N;InChIKey=ZAQJHHRNXZUBTE-NQXXGFSBSA-N;InChIKey=ZAQJHHRNXZUBTE-WUJLRWPWSA-N;InChIKey=ZAQJHHRNXZUBTE-WVZVXSGGSA-N;NA;NA;NA;InChIKey=ASNHGEVAWNWCRQ-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=HMFHBZSHGGEWLO-HWQSCIPKSA-N;NA;InChIKey=SRBFZHDQGSBBOR-TXICZTDVSA-N;NA;InChIKey=ALVPFGSHPUPROW-UHFFFAOYSA-N;NA;NA;NA 151.0615 44.7 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 151.0697_191.4 21662887.4 0 21295824.21 9470742.553 13223794.44 7780258.875 18594672.32 22892101.92 22623731.38 14309448.93 15660670.86 31345279.55 25379152.1 30351566.81 23599811.74 27068156.85 13100561.78 42997844.71 0 42682089.85 0 17106437.16 25388272 35054398.28 28427455.93 19721293.61 26853938.68 33742345.6 0 28752670.19 39037164.66 21219181.39 0 32084434.65 14767101 0 33903848.13 37883923.57 30357506.64 29998296.31 27849267.86 34062571.81 0 0 9521043.787 14468248.67 25016726.61 21033171.58 0 41663620.59 26505593.93 3747079.465 34720524.36 56400133.76 28099249.9 21232304.32 33477584.97 24157542.09 21485918.78 21199420.7 51432943.07 12002590.99 22342560.07 13336827.78 14268113.89 2630803.408 1623059.896 19663720.38 20738831.44 8034932.81 25464060.18 2265572.886 5056327.074 15408227.31 2563919.276 8636176.67 23296138.45 7994561.319 17300788.27 26734784.14 2397906.356 8303334.535 2435949.573 15160697.7 7506076.364 19303116.46 18468770.77 2735727.096 19312933.6 16154397.54 15517108.19 3366659.271 13063235.68 11262989.2 2842312.316 20735145.06 25401509.2 17256856.1 12907571.76 29741375.17 36162141.76 3354579.752 22524383.4 0 20770563.17 38349950.02 3165345.936 15093478.03 32636398.49 12086837.98 10951682.43 34781912.55 5372585.733 16788627.76 15226542.21 3903019.436 20647125.51 19546393.02 9689273.458 19331786.54 2760189.316 18097524.01 3718117.796 3615446.875 45166906.09 24675567.89 16770675.22 14640202.84 6672436.663 26523617.86 28255846.86 7147758.366 5946486.823 5582964.619 14113706.52 19770566.31 6505169.555 25046347.55 4123874.093 9368510.091 5299287.422 13291751.86 27988741.71 5919105.149 28344720.94 19658049.02 28776921.58 39653154 37619558.71 9023465.539 22785972.98 33536680.28 18853936.19 11132870.14 10135353.36 20923181.19 15610467.32 27533241.7 2278486.814 7683946.334 11610351.48 18192662.78 14603641.32 3335255.251 19036119.68 11005814.24 9740520.753 24628792.58 19370518.9 15961983.48 28428373.82 11191508.63 16141799.95 3596639.389 7051538.182 16850587.05 5885984.665 25670546.63 17466560.32 5250655.939 7342967.16 20874952.98 30441651.78 3232570.792 7389244.156 2298421.888 15913161.73 18444775.89 29002999.35 35715382.41 17640522.08 - - - - - 151.0697 191.4 4 151.0754_111.1 429115.671 668521.8589 877427.0634 791925.831 702873.0247 454527.2473 638078.7308 780607.9499 507833.2045 289155.4175 434953.1545 921753.3056 396325.9784 329786.536 908431.3265 748761.6732 751147.4301 882588.6343 341645.1783 681465.9117 193864.1837 949794.5022 498193.1294 902765.2318 584188.6209 316198.4533 629294.9776 845457.6108 941778.7325 908612.0468 410268.8141 490349.0595 744100.5825 566295.7557 981414.0231 766640.8522 692485.8065 674730.4256 828614.8518 218555.6783 707474.3938 820900.8011 521303.8656 539975.1345 549682.241 533657.8557 446265.7478 927988.0005 809096.7481 416793.8016 999448.2794 661049.7659 1128698.839 817242.0534 910805.495 1211843.966 962812.765 1132358.713 489622.2451 949385.3398 1244001.876 1043490.656 983228.3525 1133258.168 640660.8741 632288.7551 722894.6037 887125.0808 593946.3607 488332.4255 695297.8963 358109.8181 611174.3982 715381.8961 620387.1949 625719.7608 620075.5119 626041.0448 634746.6249 638458.2518 466960.011 606583.6894 684033.2841 361733.8648 612385.536 1213406.596 528358.9852 521227.0414 333415.9074 553769.2283 546711.9853 313557.8836 463908.9834 377843.4966 536806.5077 402211.4399 730577.7886 498681.8679 720808.6548 686011.3648 601973.6425 586813.564 591555.4579 453501.7938 518954.5052 625237.1832 853209.8267 626868.8825 521571.1738 795072.5427 781363.2933 584600.5811 481259.7217 773727.7733 563381.0525 888410.8025 401940.9869 619297.6191 673167.4962 575650.7771 556107.273 359162.7981 591871.9808 549309.4677 277908.3354 648879.2721 594225.3761 668441.964 1335580.611 1158228.13 1711251.348 574567.3406 788168.2382 656933.7982 114251.5684 350701.4627 475577.1837 509834.2429 721895.0661 484208.9773 749452.1923 527141.2629 499313.1288 598586.4905 683229.2951 696815.7794 400607.0217 494615.374 477018.228 639987.7236 364798.1504 977569.9845 426416.4874 730326.105 509354.4558 751884.1206 578819.102 611345.6552 725711.1906 422481.3976 1395886.513 610201.4747 859725.4402 158158.993 920707.3964 574978.8567 633783.0507 564776.3949 501011.3271 1004101.923 624279.0324 464588.8313 448497.1023 361161.2796 422720.4184 196720.422 782145.2283 565213.3796 1078558.952 736312.1264 796954.0111 471346.0208 685373.3379 833687.4566 842575.7818 254366.1134 411751.2442 974468.762 775585.3662 860764.5916 546230.1679 - - - - - 151.0754 111.1 4 151.0754_12 940880.2321 3111299.106 341682.5516 431201.7469 377067.4673 349221.9377 384339.8484 375194.198 399394.0107 518881.0154 361895.8122 301609.5672 277181.9138 466365.4374 391086.4227 409660.3412 372214.009 345984.0054 285405.6161 320048.7924 373732.4182 372624.7046 297259.6873 348073.472 268862.1532 367943.913 321249.1242 379601.2366 498745.5541 373561.2069 333724.7958 249378.9886 380774.8415 429700.5381 296233.7422 328355.8511 320761.9525 337395.3874 235415.0748 309798.0746 229192.1903 370476.4916 392221.128 356582.8353 184072.0432 235908.3329 334856.8549 297317.3752 3511431.43 3361990.601 375462.3967 410896.7383 480009.9704 399409.4409 481665.2702 431925.7344 418228.4523 458027.4348 415009.95 419102.1509 490269.8877 370122.5052 408332.0216 714399.6537 524246.4309 390225.9761 313140.2011 359396.1484 404344.3494 378277.1417 292523.3666 339224.7426 398432.0891 449546.0805 313104.1325 353062.0966 527704.1061 360779.3585 345305.2643 367255.9336 371250.0841 311920.8751 376141.0451 315685.6579 285989.7123 274260.7908 286310.4769 323628.0854 284360.3258 310160.1711 337723.8721 288657.0316 186647.2108 335408.4834 298122.3911 339699.9366 3475961.513 3295889.799 251429.0252 246178.7242 322677.9645 440918.5695 419073.4288 328702.8747 341816.2334 376328.9453 384414.3158 402419.3315 351140.2041 229298.4411 438885.995 394412.5838 368321.0356 307811.6652 347556.0874 349829.5654 415919.6075 376738.7135 349669.6086 352250.219 403087.0446 288955.7414 322411.8863 339146.1556 364611.4323 303891.7555 338789.0608 382066.4754 419999.8614 325803.8998 330741.646 339485.4344 298022.1545 292796.641 323184.1716 353765.3546 301525.7118 374002.4066 359242.6161 358212.3859 363561.8368 348547.5872 383031.6385 424473.2294 3598872.756 2794031.268 369820.7338 258228.0573 390772.8661 308136.5248 397403.3809 314136.5769 335160.7842 275566.3634 323836.0928 432195.4681 349967.9394 393222.2545 365646.9699 365810.8824 361621.2309 322745.2799 335173.9592 353459.3156 285224.0293 277546.8766 403772.3332 402758.6328 370374.859 300971.6473 350857.6397 304929.1862 311797.2386 333757.2587 287139.8299 289707.0183 302120.1977 302073.3102 241726.3641 313691.3392 365942.245 924824.7776 391974.8915 404584.5335 372208.1221 354563.3035 312422.6638 301999.2976 205548.964 3302748.033 940220.158 C01963;C02646;C05629;C13342;C15513;C16706;C17883;C19291;C20697 Tolylacetate;p-Cresyl acetate;p-Tolyacetate;4-Coumaryl alcohol;4-Hydroxycinnamyl alcohol;p-Coumaryl alcohol;Phenylpropanoate;3-Phenyl-propionic acid;3-Phenylpropanoic acid;3-Phenylpropionic acid;p-Hydroxypropiophenone;Paroxypropione;Benzyl acetate;4-Hydroxydihydrocinnamaldehyde;3-(p-Hydroxyphenyl)propanal;4-Vinylguaiacol;Phenyl glycidyl ether;(2E4E6E)-4-Methylocta-246-trienedial M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=CDJJKTLOZJAGIZ-UHFFFAOYSA-N;InChIKey=PTNLHDGQWUGONS-OWOJBTEDSA-N;InChIKey=XMIIGOLPHOKFCH-UHFFFAOYSA-N;NA;InChIKey=QUKGYYKBILRGFE-UHFFFAOYSA-N;NA;InChIKey=YOMSJEATGXXYPX-UHFFFAOYSA-N;NA;NA 151.0754 12 2;2;2;2;2;2;2;2;2 151.0866_31 909858.3512 239968.6487 0 0 0 449921.6085 0 0 0 0 0 1106738.358 3758985.326 0 0 0 875334.7866 821246.4802 0 0 0 0 0 24284.98926 772521.7733 1257214.038 0 0 0 0 0 0 688361.8111 555174.1709 0 0 1742115.983 0 0 0 0 0 0 0 651228.5287 1738217.123 0 691332.8221 1029125.224 1659177.703 1993798.497 1003532.522 1797887.12 353435.5626 0 0 18214.45933 0 0 3312958.155 529373.9542 780300.8446 0 0 392635.5843 0 1018928.429 0 467893.3351 1298247.12 0 1449254.618 616236.8713 789369.5353 604300.0356 0 0 1823931.737 614688.2647 2105695.929 0 622223.6472 0 317942.0386 0 1116064.327 1322805.344 780015.6824 1407816.338 453399.0141 0 2050122.33 0 1082120.634 0 0 1609792.819 524230.7389 819108.36 1006669.114 929602.3204 401291.7495 1080259.391 0 1103248.991 0 1564970.731 0 0 657800.3327 2090426.143 1038059.679 1898623.816 169510.5613 0 0 0 1582909.76 0 0 1265615.946 1307874.711 0 0 1254910.409 0 0 0 0 2477677.53 0 0 4040250.56 826858.519 0 1157982.85 0 0 0 0 619143.127 0 709534.8717 841999.899 304525.6201 601903.3171 433434.5867 985704.0456 689010.9901 2194131.639 0 1828330.002 956364.135 1757826.388 0 0 0 0 0 0 2248914.298 0 0 0 0 478017.7067 796935.5667 1020050.228 1260246.291 0 0 0 136277.8608 216046.8363 0 3670242.536 651522.467 0 0 0 337216.7787 0 0 0 326252.7671 536822.5944 796436.709 317845.175 1864749.228 813752.7617 1121372.027 C17512;C19680 N-Methylanthranilamide;N-Methyl-2-aminobenzamide;NN-Dimethyl-4-nitrosoaniline;Accelerine M+H;M+H Multiple InChIKey=PXBFMLJZNCDSMP-UHFFFAOYSA-N;NA 151.0866 31 3;3 151.0965_158.4 1965288.591 423354.3311 293946.8659 492916.995 888713.0411 1045323.979 707731.444 733854.7531 1210501.182 922905.9474 553559.3519 763192.5765 693481.273 1479695.157 1893604.323 1044751.067 2202224.14 304929.3684 736584.1438 732539.3638 904193.2178 861564.4066 427820.738 767524.0532 950863.4418 788775.9243 741252.8258 1404784.59 2211665.167 1651809.602 1311601.441 947287.1895 788658.0708 879520.4686 932748.6383 880238.4129 757447.0984 922590.1481 683461.3208 777087.9844 999936.915 1826365.057 2293786.684 1070469.826 1120392.566 733597.8806 381702.7418 360092.9809 528193.1913 460190.4463 687118.014 308246.7845 747824.4331 441259.1427 1785371.693 1727367.84 1240886.371 927038.0778 775385.019 943374.3845 790924.5648 930639.1365 1347190.773 957413.8019 865511.9665 606493.4085 750146.7553 724583.2831 693500.4391 718687.003 528835.2882 804926.4582 551606.5536 492593.7202 601117.045 805473.8925 1029063.07 2195530.481 1958495.6 1965276.197 2537204.947 1930883.731 1575983.703 1024617.303 689259.3868 709117.9516 661881.418 569457.5813 615838.5664 727521.8337 569985.4197 554752.7373 689863.5241 997576.6338 1584076.183 1406397.898 1079784.754 1132808.294 527707.3053 874870.2979 427286.1054 524447.7565 1040329.449 553209.3065 623487.7917 781833.7255 842548.8506 667969.6272 850649.053 1776430.626 1400142.596 1659099.146 1254496.362 1175077.635 2604768.176 751036.3825 1140562.986 732135.9103 622628.8387 525771.9208 465459.3065 469559.3927 716632.665 659687.9003 810405.8586 935385.9215 580045.9951 1484381.806 1597396.598 1655218.731 1672626.23 1155172.64 846216.6103 444936.9523 1206379.652 582768.4243 449256.7095 647968.1694 989605.6261 719541.4418 665745.7327 1258270.669 0 1781390.103 1236688.545 1543487.499 0 1117218.477 478742.1938 486580.3814 773339.9656 612954.7255 620527.8001 582546.1171 640920.4543 710304.735 1567251.482 2156508.32 1777491.628 908562.7329 729208.2518 1427825.308 562214.0179 978219.1421 650728.1583 754602.9753 506440.9634 461785.3006 739866.6804 1646575.285 2240607.11 2378020.567 1324630.258 1180118.567 625912.031 703896.2376 473687.3234 747641.3591 551575.1589 1175170.775 637234.7191 473074.7573 678315.0488 1239109.901 2270746.913 836476.7367 534585.7728 714046.5945 807223.4744 589699.3679 789151.8512 C00481;C01589;C10901 Pyrazole;12-Diazole;Imidazole;Glyoxaline;13-Diazole;2-Aminobenzimidazole M+2ACN+H;M+2ACN+H;M+NH4 Multiple NA;InChIKey=RAXXELZNTBOGNW-UHFFFAOYSA-N;NA 151.0965 158.4 4;4;4 151.0965_23.7 2652050.407 2677110.644 2126679.366 1509875.552 4307050.975 3719936.804 8186168.496 4326947.926 6047774.78 4426023.497 6353313.897 5830630.639 7212725.256 9020443.398 6609165.461 11761475.24 13430894.56 5653689.585 6061222.389 4404793.351 5975751.548 4254831.089 3319404.271 3846151.631 4080716.219 4109226.78 8044762.678 11018459.61 8786788.11 4425464.21 10037672.77 5309035.866 3243476.732 10389753.33 3218398.109 1550565.382 4728817.999 6466296.406 3475145.936 5852055.682 5214928.349 7185136.029 14138256.95 5785193.06 3123939.91 4141494.221 1467994.606 1488199.449 1386548.42 748233.2318 710136.6822 821150.1617 2423084.71 1903315.462 8705995.223 6981371.074 3912137.485 3966881.814 1417602.876 5242323.508 5092436.925 5318416.774 3983494.889 4343508.4 7180819.254 5960589.199 4995531.914 6682496.399 16761442.34 6793734.977 7025388.64 5567649.511 2285284.512 2264690.498 7064036.17 4537698.736 9930878.897 5280619.247 9657543.273 9053091.362 6939390.09 9349320.475 9901670.766 8564833.048 6086911.99 5970214.952 4821818.645 7053737.736 5939944.793 7850031.543 4783950.76 8380150.091 5163652.186 4349522.118 2676184.291 1459062.354 869410.8462 1200392.605 1172765.308 1084103.95 1477448.153 1399177.212 5925854.23 3288889.674 6304212.838 7475360.891 5520746.807 4474900.951 5842114.716 3729048.883 5657229.622 5632476.664 6493308.695 9648820.43 6174890.432 8976847.908 6289919.496 10068072.62 8662402.025 8484849.577 1694729.741 1618415.987 7698349.436 14810515.7 7443494.082 4425011.892 8811606.428 9362406.868 11220571.55 5548348.918 10189223.08 9398703.234 9238603.409 8285109.147 6057386.708 7225989.121 4508419.399 9502027.339 9693871.348 6169231.05 2844888.599 2222413.597 2648019.71 2092307.858 1383840.783 3945142.342 2466273.147 2113952.038 1830346.341 2060992.312 9170977.408 4019331.697 4132659.59 4625132.979 5636429.384 7170197.238 4166488.227 5158371.645 14675846.82 11328047.2 8782058.916 12145884.31 2128594.537 1941998.726 1853523.402 6006325.779 7762053.564 2406494.27 2540037.621 10696902.7 11118072.6 8210411.028 5960439.395 8229340.759 7073547.577 8866811.176 5809993.548 6479130.144 3263074.961 6045650.526 4058604.35 4153859.663 6928738.605 7384140.962 6747132.741 3576876.011 3347048.766 2149049.406 1994244.652 1962569.606 1933778.576 C00481;C01589;C10901 Pyrazole;12-Diazole;Imidazole;Glyoxaline;13-Diazole;2-Aminobenzimidazole M+2ACN+H;M+2ACN+H;M+NH4 Multiple NA;InChIKey=RAXXELZNTBOGNW-UHFFFAOYSA-N;NA 151.0965 23.7 4;4;4 151.0965_273.6 1465362.781 1735433.651 750875.5024 1519056.359 1466605.258 1194595.128 1201310.576 848012.1357 1613372.436 1076068.306 425116.2004 1317750.8 1447480.724 3550711.256 3235161.209 4173209.843 4129264.75 979409.4958 2084295.939 760672.7593 1013075.416 626987.5763 854183.5958 1171633.681 1078139.897 889833.1143 1258701.574 4938264.214 5037200.614 4022363.942 3836149.897 1610155.91 1620269.328 1724406.536 1501328.12 1580387.269 965550.2279 418319.2384 888239.0052 1438415.038 3035640.07 1455022.217 5346842.157 7840840.879 976083.4898 680617.3769 687991.7516 1513927.516 1039695.06 642363.2721 862412.6077 934881.1521 686750.1495 563537.2624 1899927.021 6456831.582 4106064.725 2185494.715 2603226.299 1089120.013 1524240.76 1410786.92 979557.8296 2786485.687 2647857.442 1299936.264 1692033.082 1190648.059 1711868.759 704508.9908 1239016.118 1088227.074 927824.4621 558581.7195 1062999.803 1650783.84 1259441.815 5638951.291 2470857.89 4280848.522 8477539.677 1999344.658 3851783.864 3138034.031 997422.7894 1217338.223 456749.9819 951671.4206 1566047.221 1056573.65 1010291.688 1217132.16 584752.8669 1626454.525 3879887.526 2201382.011 1368165.469 516294.7757 948424.5588 899263.1198 817848.2401 675563.8922 1070321.904 1443962.472 1282248.69 1015193.729 735810.5849 1207231.022 2676096.222 5578294.53 1485766.323 4485764.534 1815705.878 2894385.205 4278428.611 3445316.244 1214432.448 603678.0764 840781.769 1700304.047 1657688.304 831255.5138 1057378.061 663033.8594 1529072.249 833649.9974 550457.9239 1383272.759 5693468.11 5577506.043 5295673.365 1180961.356 559057.3185 1719848.262 1336753.341 1572852.653 704864.6731 1244797.902 1055885.347 1341477.896 979474.5786 2092394.198 3423411.437 7717467.428 4538714.306 2848753.179 996372.1885 826809.6009 794473.2549 1396156.756 1104841.667 780355.9941 750881.5869 1042375.345 897965.9176 1260135.854 4935453.386 2906480.73 4098219.419 1365119.402 891060.4511 1600527.634 1178165.759 1196331.136 1003475.756 933249.4884 1273777.834 691482.0522 2079392.289 2753039.355 6646975.114 7917316.72 4254363.228 1304364.738 1382206.019 985102.0224 1106171.157 958889.2646 959931.0492 1116328.017 934161.9945 1168704.142 1052619.92 6169361.95 4947661.968 4364758.658 1536090.828 1843348.46 786396.1856 1288742.287 1282307.243 C00481;C01589;C10901 Pyrazole;12-Diazole;Imidazole;Glyoxaline;13-Diazole;2-Aminobenzimidazole M+2ACN+H;M+2ACN+H;M+NH4 Multiple NA;InChIKey=RAXXELZNTBOGNW-UHFFFAOYSA-N;NA 151.0965 273.6 4;4;4 151.0992_32.8 0 0 0 0 0 831787.1676 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 750319.2593 848376.5986 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 860643.6042 816323.5562 0 0 0 0 2266961.238 3078889.851 1132836.459 1036290.756 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 842621.3046 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 755794.4688 829770.872 0 0 0 1589873.319 1353202.492 2025828.979 887340.0484 940118.6557 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 846443.9877 896615.8584 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 808397.1755 0 0 0 438701.2351 812220.1179 0 0 1455246.875 1216157.057 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1320750.065 1297243.833 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1184450.069 1267067.392 0 0 331194.4132 0 C00481;C01589;C10901;C11335 Pyrazole;12-Diazole;Imidazole;Glyoxaline;13-Diazole;2-Aminobenzimidazole;NNN-Trimethylmethanaminium chloride;Tetramethylammonium chloride M+2ACN+H;M+2ACN+H;M+NH4;M+ACN+H Multiple NA;InChIKey=RAXXELZNTBOGNW-UHFFFAOYSA-N;NA;NA 151.0992 32.8 4;4;4;4 151.1118_108.8 1642858.23 967266.8248 1374543.754 1217734.135 1425816.696 695380.6312 1186574.926 1091506.777 992518.7043 1029401.206 989116.6187 710691.7547 702161.4561 888076.0685 1040704.733 894539.4847 1014815.056 1007409.845 967908.8449 1369581.448 1206997.374 805579.095 1253943.075 681707.4661 247592.6066 763491.6358 1069640.343 1258436.47 834691.0426 693257.3702 844340.2196 974991.9284 764779.4014 1039920.153 828510.2643 1145771.01 1034740.28 861483.5219 808671.9678 1180743.595 931248.6286 846925.1887 558111.7691 697591.0679 1105339.392 692454.4104 725378.2437 611337.3455 1983927.863 1346372.156 672248.3651 801380.1721 1345774.372 1570207.83 1574907.464 987850.2687 1352689.615 1090691.611 892634.1831 1199285.156 1408247.154 1345651.006 646472.1706 2189320.585 1440088.215 1208110.376 1155228.798 1072863.009 998085.8477 919389.6878 972934.6887 690362.9664 1103817.357 967974.2569 894968.4695 822860.8225 1015877.529 955805.2582 863772.3703 708146.4425 967120.3641 825401.6959 846615.1019 658267.2615 810766.8398 902002.0968 555073.1092 757507.5442 786903.8459 340501.9088 668731.4049 738179.7939 840988.6102 553393.4545 939384.0841 897630.0716 821957.7004 1637375.926 1475143.205 917248.7902 1167261.415 1190724.285 1014921.269 1315431.811 875762.8943 1202284.148 827113.269 360317.5269 877572.9469 802285.9756 830605.9057 968272.3887 1103778.536 811481.5527 823112.7978 850049.4399 913420.1465 671914.7694 813975.3463 608715.3804 965630.2218 693375.365 876676.0786 717244.6053 864090.8593 924268.7351 868058.1887 1020834.787 1604108.689 1910403.242 791264.5397 765956.945 807122.6401 782459.0162 740980.2585 751610.621 753901.9946 335184.819 912496.7648 918300.6602 798920.8073 1132246.329 1573315.36 1107180.925 888875.8332 1410702.259 1222607.882 1442409.682 1007953.052 960944.4867 778832.6993 672363.4468 934926.0838 1031532.73 786862.2541 957101.0412 605186.812 773787.9265 412336.9728 724946.8114 1111312.781 1176850.741 1334899.914 1419820.923 1228625.038 1064300.709 639588.9559 943618.4226 1135694.012 752983.1234 1364932.594 1140046.944 589872.6454 616243.7315 1133121.529 1010337.17 1093408.597 975833.8304 893479.2929 878378.5397 1459665.11 981161.1505 1038927.055 636452.3797 1032862.807 849076.2753 565539.5071 935511.2173 1081767.044 747093.7144 1457264.459 - - - - - 151.1118 108.8 4 151.1118_13.9 2000595.993 3330004.166 1266521.458 1164573.686 1202482.392 906669.0317 719357.194 536322.0628 732659.2807 1041758.512 824949.9229 1526606.653 748972.4641 811337.7618 700782.7876 691880.0134 822285.0232 722393.6029 589516.6989 1023957.578 1053626.372 587615.9111 705899.5427 699760.8077 1225782.796 842369.1966 613810.3433 1069365.285 683973.907 998276.5083 705390.6621 565232.2828 636697.7107 477551.097 615044.8403 609477.4753 638299.8937 741014.4149 563916.3122 452384.1818 670843.4686 644624.5152 516706.165 385293.677 732765.2755 738371.6634 330275.5081 559422.079 3502421.358 3151122.052 812028.742 1105962.352 1242162.055 1542832.771 662923.4418 805150.392 847246.1124 907953.2392 807228.2762 809918.8231 826202.2565 538216.8995 746690.7875 1973045.078 864867.3567 767438.3228 706300.5484 614961.7393 739641.3433 826212.8134 820062.1597 675154.8554 1614829.565 649621.4155 614592.6127 581318.7993 772735.3258 695529.6238 749445.4038 756406.7527 971571.5151 539842.2942 602738.6983 544826.5952 517242.2093 596121.358 601610.5689 551208.7721 453422.0786 670468.331 607880.9885 359223.2665 817868.878 636336.1345 1108053.705 534984.6756 3503333.252 2832048.661 880250.8089 757515.4462 893942.321 1053517.822 704177.6452 577593.7515 711190.4863 741568.5394 695426.3764 730642.9689 793342.2622 3723914.796 804393.8646 745599.1914 763124.0296 643902.352 697609.8011 696552.2153 605515.7053 665375.3977 610461.0169 675480.917 948896.5725 1142094.854 579832.2518 674735.8765 681292.2325 710697.8473 723321.2992 679386.5508 701540.7764 687915.828 620881.1088 695177.3538 679950.8218 702554.4369 662424.6321 675080.1832 587367.128 725476.3414 700536.2389 820621.5553 1082838.29 818470.2298 908950.2403 630184.8226 2028274.691 3626788.822 1015680.809 867641.4764 1176034.992 828839.1568 749325.5869 750815.0066 752463.2444 578546.801 736566.7585 739325.3881 706556.8198 778791.0066 658123.9871 774658.1783 623909.1514 681634.3971 750820.345 610010.1251 669141.6002 663880.5854 672854.0277 1171394.124 1061646.846 832276.2108 759219.4621 644129.7589 664405.5302 538293.7652 635909.4789 581701.8083 628797.8112 602850.4116 653659.7318 1023367.692 539601.2337 590499.9725 843447.3035 611624.108 701023.1006 755660.0693 941857.5523 635692.828 586752.6227 2910563.006 1992700.102 C01767;C01868;C01951;C02289;C02485;C02576;C06576;C09840;C09843;C09868;C09884;C09908;C09911;C09913;C11383;C11394;C11939;C14130;C14138;C14139;C14188;C14200;C14464;C14741;C16955;C17062;C18025 (-)-Carvone;(4R)-Carvone;()-Sabinone;Piperitenone;Isopiperitenone;(-)-Isopiperitenone;(-)-(4R)-Isopiperitenone;Perillyl aldehyde;Perillaldehyde;p-Cumic alcohol;Carvacrol;Chrysanthenone;(-)-Chrysanthenone;Menthofuran;Pinocarvone;Thymol;Umbellulone;(-)-Umbellulone;Verbenone;()-(S)-Carvone;Carvol;()-Carvone;Carvone;()-Chrysanthenone;Myrtenal;2-tert-Butylphenol;2-sec-Butylphenol;2-(1-Methylpropyl)phenol;4-sec-Butylphenol;4-(1-Methylpropyl)phenol;1-Hydroxy-4-sec-butylbenzene;3-tert-Butylphenol;4-tert-Butylphenol;Butylphen;4-n-Butylphenol;p-Hydroxybutylbenzene;4-Isopropyl-3-methylphenol;4-Isopropyl-m-cresol;o-Cymen-5y-ol;Eucarvone;Safranal;()-Menthofuran;(R)-Menthofuran M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=ULDHMXUKGWMISQ-SECBINFHSA-N;NA;InChIKey=HKZQJZIFODOLFR-UHFFFAOYSA-N;NA;NA;InChIKey=RUMOYJJNUMEFDD-UHFFFAOYSA-N;InChIKey=OIGWAXDAPKFNCQ-UHFFFAOYSA-N;InChIKey=RECUKUPTGUEGMW-UHFFFAOYSA-N;NA;InChIKey=YGWKXXYGDYYFJU-UHFFFAOYNA-N;InChIKey=TZDMGBLPGZXHJI-UHFFFAOYNA-N;InChIKey=MGSRCZKZVOBKFT-UHFFFAOYSA-N;NA;NA;InChIKey=ULDHMXUKGWMISQ-VIFPVBQESA-N;NA;InChIKey=KMRMUZKLFIEVAO-UHFFFAOYSA-N;NA;NA;NA;NA;InChIKey=QHPQWRBYOIRBIT-UHFFFAOYSA-N;NA;NA;NA;InChIKey=SGAWOGXMMPSZPB-UHFFFAOYSA-N;NA 151.1118 13.9 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 151.1118_284.1 1254842.068 1915915.035 1787056.481 1717777.939 1140913.806 2212074.074 1241520.2 1923105.305 1426038.522 2109641.489 1716618.381 370992.2379 1346770.719 1206161.396 435743.6768 695153.257 2633429.743 2642007.722 1026520.121 579702.0227 1252707.044 1114965.748 1356146.806 943237.7828 778302.1563 1243709.805 1987563.206 1933248.912 2159838.117 1533840.939 1410679.429 714821.1238 1818505.704 1193049.298 2055070.42 1250002.625 1111708.77 2168671.749 473369.8201 551724.4576 1561081.292 1587201.095 1165899.588 895720.3175 1832188.321 903442.0986 1944227.671 1338999.547 1025378.944 2402036.4 1393669.634 2663113.945 858466.4692 579790.1773 1696756.675 1857927.671 1257217.953 1574759.249 1068649.556 2138087.507 1480160.705 2079741.982 1451015.064 1876396.685 3846737.669 1943185.074 1896977.637 732803.0141 2019855.112 1050658.211 716283.0604 1548539.791 1787952.404 203470.5934 1459683.349 0 1347294.725 726517.7368 383813.6933 1269523.811 1731694.511 861568.1288 1073564.667 1204976.448 1426730.884 1108564.453 1309596.992 673955.9588 1036282.505 1402981.727 1888254.516 926969.4557 1540222.755 1917005.039 1560688.848 1333770.908 1234377.597 1281909.42 1653024.155 1064390.431 2404295.476 1432413.863 846342.0511 1656945.063 1205756.452 862018.6836 1077914.908 1076416.307 2903432.749 2420525.385 2014293.79 1118749.021 1112052.467 1565130.082 2238272.333 959706.9965 0 254361.0795 561793.8968 921606.3183 1012665.821 1788218.277 2212258.685 1358229.997 1669338.28 1137166.706 558748.9229 463861.3764 976024.0042 878534.5988 1825678.374 1067087.419 1296952.884 2040459.81 929054.6439 1397850.279 760855.8718 931906.0639 1216335.615 1280530.657 1775287.639 975003.522 827643.5066 1926512.144 2069132.147 3468427.798 2428800.205 1387161.085 1349597.609 191381.8212 1381656.979 286020.1258 2466961.725 826470.8567 300748.8024 2282618.457 1258579.465 1125686.052 746383.7039 1027122.898 1429273.685 1475979.684 879134.0068 354631.1235 799616.1502 1031372.16 1360546.435 552070.9323 1581413.632 1333990.961 620679.4119 993000.3794 1625612.462 1835922.604 1994579.765 1339271.377 1449181.005 2059463.164 642040.2947 1999352.369 2486709.358 908459.1607 1487275.167 1144410.503 2026299.615 2355205.505 1243884.363 1116918.093 1445114.724 1286094.119 2184653.977 - - - - - 151.1118 284.1 4 151.1441_49.5 29819245.24 9905942.203 19338741.69 21816568.37 3168425.672 3106931.305 0 0 45744999.72 0 0 2320306.11 0 0 0 0 0 0 0 0 0 0 0 7816385.862 2636241.405 2084850.039 186833137.5 0 0 0 1854387.721 0 0 58542996.17 6045258.457 304703334.8 0 0 0 9817764.199 0 0 0 0 2699402.589 4056968.854 31801995.88 26436470.8 22749424.41 62989212.48 45307772.92 39600192.45 0 0 44837161.5 0 0 0 5988784.731 19923358.26 0 0 0 0 0 0 0 10105194.16 201341619.6 0 0 12307095.54 0 0 0 51586848.16 22269203.68 6633175.673 0 10296307.24 6679769.888 27401040.27 2359990.928 2464898.705 0 0 0 10551788.23 13750957.55 0 0 8416967.996 19072281.28 12761736.94 49832407.3 55916941.37 76413075.64 14295012.76 14322030.14 14217085.62 5459572.628 5462630.866 3810668.469 45303345.03 4355952.945 5549834.182 8933155.649 7074004.001 6340674.238 377213733.3 25550253.99 4300829.397 10230963.48 4655816.599 5275903.473 0 3971696.739 4110946.732 8241366.859 5345185.714 5461180.149 5244037.882 8424010.144 4927546.605 6138911.34 17177384.42 4919905.437 16465122.33 24289298.5 4477585.695 5574909.592 0 6909493.753 8037187.513 94485291.62 4962702.873 4880382.998 0 4915311.07 5005916.855 6564517.585 10251771.59 12430329.79 12794559.68 13907401.68 30470166.71 31647223.13 32868871.05 0 0 0 0 17604397.36 0 0 0 0 0 2083655.659 0 0 0 0 36490578.39 0 62415647.06 0 0 0 4042018.877 0 26285779.11 0 0 4079346.763 32542166.45 0 0 0 0 5647056.583 0 1769736.225 239150829.6 19977486.31 4647760.036 3929231.563 40709018.83 41134844.24 34301036.04 130097519.6 C01104;C03194;C05771 Trimethylamine N-oxide;(CH3)3NO;(R)-1-Aminopropan-2-ol;(R)-1-Amino-2-propanol;1-Aminopropan-2-ol;1-Amino-2-propanol 2M+H;2M+H;2M+H Multiple InChIKey=UYPYRKYUKCHHIB-UHFFFAOYSA-N;NA;InChIKey=HXKKHQJGJAFBHI-UHFFFAOYSA-N 151.1441 49.5 4;4;4 151.1482_23.8 506686.0066 858517.3863 0 0 1327503.744 76393.81493 310705.9045 525645.3846 7457761.233 370625.1952 492715.2926 369946.9119 253366.7764 458869.794 716947.5913 631008.5863 643235.118 490301.5435 866906.8057 587127.5907 345117.2618 4175189.649 547219.7019 372053.2723 0 127491.3318 48839039.28 0 393932.6659 0 1142853.622 576127.5902 676437.0213 599224.7984 683043.7458 121394712 806711.5233 0 538653.9076 862624.4422 580564.8044 304193.4602 522998.7813 0 4568612.618 152080.5675 0 0 859183.2175 6263628.324 0 0 614393.2977 666984.4626 24277746.08 5918282.885 3477864.922 4101013.617 2088121.716 7425736.962 6425594.356 3881000.853 3543720.64 4354994.651 3661549.638 3614006.054 7073927.348 3156826.018 5245161.77 6014789.372 0 7092051.391 0 931311.4485 6218193.73 7753487.196 7206532.902 1511309.91 3336091.033 0 6772611.721 4417561.036 0 4301065.036 4126291.505 2681153.024 6058786.473 4513114.344 5399117.094 6871099.077 2864024.493 6765845.872 3016824.008 0 0 0 8186586.952 3945567.411 0 0 573529.5363 673715.8775 2354636.524 60463685.91 2392312.375 2945012.57 1690688.981 0 0 0 697752.6424 1408601.136 7505966.819 1815720.45 2904531.863 5007231.942 3528628.75 1692976.268 3525494.401 3777522.727 931625.1778 1489578.103 2694882.359 2648355.75 3297084.734 16009562.47 2013090.074 2244763.574 2846793.064 2601960.07 3374741.807 2384076.479 1428143.621 2555642.152 0 2648330.794 3411374.563 3137954.102 3276038.006 3629873.016 799990.4526 12560210.76 0 0 3582097.152 0 0 0 644962.034 1170371.833 3291704.134 838466.6165 3371721.771 2493643.379 2396964.568 2823170.115 4974156.883 0 0 4732390.311 2526553.277 0 3111557.183 27699645.14 0 2269936.728 4117962.876 822397.2195 1065787.351 2160969.246 2971182.646 0 2655184.995 1626800.444 2331505.612 8939350.585 2735917.751 0 0 2394614.517 2864846.451 0 2534377.595 54339753.55 2992136.72 760501.1737 684559.9325 0 0 3976989.563 4869156.888 C17715;C20243 Undecanoic acid;Hendecanoic acid;2-Methylisoborneol;1277-Tetramethyl-exo-bicycloheptan-2-ol M+H-2H2O;M+H-H2O Multiple InChIKey=ZDPHROOEEOARMN-UHFFFAOYSA-N;NA 151.1482 23.8 4;4 151.479_292 0 0 0 0 0 0 605844.565 264718.988 0 454156.8624 231669.4455 424250.9914 300175.092 360614.5892 842949.3825 0 509718.0756 769722.014 468547.0156 526651.5153 401882.7 500599.3066 498816.1058 716840.687 286782.4415 0 382640.0007 440206.8911 287409.1921 0 347479.1926 540763.6986 242970.9185 374621.8118 246545.3555 534082.1256 607137.8659 754682.6366 353009.7141 344821.278 387908.3717 210343.7296 0 413136.3382 0 260585.8491 0 0 0 0 0 0 480067.4009 569133.789 485572.167 573696.0537 622333.2337 729298.2435 409745.3301 578351.252 812206.2326 310812.88 267243.6783 544689.5451 533731.1263 786822.1977 390362.0944 401695.3453 574290.8287 531067.0301 419171.8936 368482.8174 466591.6436 457993.3507 468781.7784 225370.5145 339032.1637 274387.9478 414642.9301 280171.9019 496028.3573 754986.2486 0 494448.2927 467082.2555 267361.7814 380887.9024 463135.6758 471761.0743 214402.4152 311689.5535 268361.5919 277306.8369 232960.0908 0 0 0 289198.192 0 0 294870.8413 411832.606 0 269124.1511 445169.7518 897910.5639 216612.2295 465842.0506 368617.1611 290744.5525 431067.2544 458278.8312 0 0 516766.7574 356320.9423 393295.5337 325651.0687 725385.0112 335280.0153 361316.9122 552203.9105 395697.9571 678129.682 0 547602.1616 395057.9057 344267.9713 0 0 0 363928.7728 637301.3989 380419.8407 560288.8446 311804.9675 344681.4454 345556.9963 233410.8789 166979.1306 0 0 0 0 0 0 0 0 382652.3256 333887.3272 0 441524.5282 399741.7389 349080.5865 0 245565.2151 0 0 406632.5181 285108.7548 0 513371.8037 0 0 0 0 0 375196.4291 356335.9927 0 0 0 478432.2064 0 401951.8122 0 0 0 0 313678.8475 0 0 515485.6105 0 0 265959.0507 0 0 0 0 565656.6929 - - - - - 151.479 292 4 151.489_152.9 504291.9388 724028.9704 890432.202 566926.1366 0 0 650014.734 0 0 0 0 1054507.763 0 0 0 0 0 999617.3636 0 0 0 0 0 1591901.495 0 0 0 0 0 0 0 0 0 1109564.534 1144108.054 0 0 0 1157847.836 1069420.391 1349150.451 0 0 0 0 0 2554219.136 2315928.043 2658018.308 2754281.514 2270689.079 1285081.167 1500118.765 1635114.76 1697263.352 1071288.177 950102.5109 1153848.274 1217592.649 1090703.028 1371454.505 1397327.912 1725159.139 716536.3283 938181 1166750.007 1027745.485 989959.8359 1383194.423 1040661.754 1260660.503 1222945.637 1259921.07 1334621.06 744011.4188 940747.7377 1347221.332 1048944.244 1355726.284 1067283.021 941052.3588 416276.676 1331942.67 1536221.203 1512130.019 1367275.761 882119.3524 1141179.957 1131711.425 1208155.717 871775.2982 1101280.078 1087554.856 1202040.123 2050642.299 2554594.626 2250215.849 2124095.901 2359316.175 2065443.483 970582.2537 957376.4314 593917.3579 843440.7357 1573823.724 759698.482 1280256.536 1587123.611 1281578.346 870168.9274 696344.0711 544235.4105 1395057.011 588052.6477 529043.6027 1601332.65 1108921.933 550280.0699 1538805.188 955374.0869 1013120.624 1108468.788 1528649.097 1340567.76 2904315.021 542597.4632 1219471.31 733301.9696 1744915.805 2293017.958 904739.6352 1537472.336 2286684.562 1837861.646 1777493.166 1237662.545 1488731.033 1509257.109 1313209.337 1372304.676 556182.8148 663818.2413 2014705.151 2056526.997 2050780.889 2004917.394 2341265.61 2664231.011 1127962.768 1176541.452 1057051.63 1027091.934 1241305.182 866615.8794 996221.0039 818491.5827 1300726.962 1075348.365 593116.5005 1174904.533 1349375.227 1319641.846 856414.8301 1026466.405 1486875.2 861632.7294 876191.3992 1425263.892 1250629.436 998777.9432 1492436.614 962095.5634 552119.7249 659888.2504 969833.1513 2426738.932 409235.9816 800667.8603 2225450.773 1395497.127 1140965.697 1603760.114 1284036.221 855399.9262 1342591.044 1045352.473 1217606.052 2775282.16 2939902.171 2101484.374 1295637.683 - - - - - 151.489 152.9 4 151.5356_114.4 0 191737.1032 12036.24035 0 6265478.488 6314275.157 511896.9262 2322686.503 3062059.387 6349995.464 4715984.946 3678174.534 4604016.34 3564106.32 1251092.529 5415770.976 2627120.356 592381.5536 2356884.433 1306410.959 3162119.711 8503477.473 1121472.156 1016195.384 6707291.974 7086236.824 1544564.046 2314831.929 3103985.606 2943975.379 2491182.736 2085563.731 5811003.809 2064903.521 3541187.109 4066660.266 3458229.889 2976918.991 876917.7205 1431874.033 1450339.319 5206871.435 5650199.02 4215439.831 7350912.416 7131292.164 255261.4667 0 232090.7516 0 0 0 882710.7419 922274.0039 2607582.413 1215439.535 1465804.209 1973398.712 2416291.353 2495415.455 0 638800.6724 3532244.683 2226100.349 3362409.761 1294439.301 1683637.097 2226218.63 2559598.98 2671024.763 1596871.946 3322177.181 899482.4582 577798.6308 2430262.266 6223250.535 2566524.69 972798.2644 2294786.231 3648890.989 1803640.492 2115440.366 5074966.457 9151890.283 2729584.882 7407609.182 4053632.477 2835604.445 2408972.448 9347742.236 2212498.812 3680778.484 6501052.421 6437273.394 0 0 0 0 0 0 447895.0241 508890.1389 4711740.764 1060810.706 3715543.19 1781143.988 1940132.341 2224936.087 2465502.07 2027967.589 3719153.278 1495356.902 6924463.432 2766676.892 1147238.402 1902785.546 1517655.067 2294980.502 2923721.986 2352297.246 426142.133 392835.9047 2916961.647 1800635.956 6373932.604 6937615.975 2276878.932 3796538.931 11320850.27 8226135.342 7271352.84 3302820.147 5180531.006 1841021.176 6401718.472 1876064.495 1717751.054 2426295.802 2914163.697 3052209.978 3302865.669 2980748.445 0 0 0 0 0 0 432741.1635 494906.4482 3458456.684 651632.8756 756802.9183 544174.4261 2624839.002 5206497.344 2183468.363 3335249.25 1662904.164 3683582.182 5541024.548 7296612.985 6779669.773 4334901.901 2363829.886 4530038.303 1637779.404 430571.7316 410597.5906 4984492.767 4241924.611 2448997.593 765263.4548 4505087.668 6633649.222 10802435.06 4346637.964 1867707.582 7860180.857 2981736.884 4467996.021 2956040.177 1997030.757 1233554.941 2405605.237 2454236.514 2023662.841 0 0 0 0 C00357;C04256;C04257;C04501;C06376;C18055;C18060 N-Acetyl-D-glucosamine 6-phosphate;N-Acetyl-D-glucosamine 1-phosphate;N-Acetyl-D-mannosamine 6-phosphate;N-Acetylmannosamine 6-phosphate;N-Acetyl-alpha-D-glucosamine 1-phosphate;N-Acetyl-D-galactosamine 6-phosphate;N-Acetyl-alpha-D-hexosamine 1-phosphate;N-Acetyl-alpha-D-galactosamine 1-phosphate M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H Multiple InChIKey=BRGMHAYQAZFZDJ-RTRLPJTCSA-N;InChIKey=FZLJPEPAYPUMMR-RTRLPJTCSA-N;InChIKey=BRGMHAYQAZFZDJ-UOLFYFMNSA-N;NA;NA;NA;InChIKey=FZLJPEPAYPUMMR-UHKAZQGNNA-N 151.5356 114.4 4;4;4;4;4;4;4 151.5408_145.6 0 0 405248.689 1427323.542 0 0 0 0 0 0 0 855994.8166 0 0 0 0 0 0 0 0 1028827.067 0 0 0 0 0 0 885073.0615 0 0 0 0 0 0 0 0 713394.7647 0 0 0 1044357.677 0 0 0 0 0 2265189.569 1563234.232 1280112.633 0 845101.532 1425363.147 0 0 843762.4565 1454675.568 0 970854.4172 0 1463213.864 0 0 0 0 0 0 0 1286076.704 0 0 0 0 0 0 0 1144607.28 0 1796391.34 0 0 1141354.894 0 1820174.2 0 0 1091542.253 0 0 1114297.057 0 0 301090.7627 0 0 1758138.033 1808423.253 1663895.678 743244.166 1133389.171 903193.348 831069.3274 859029.1036 776149.9315 0 0 0 1568508.908 0 0 1434040.976 0 1216440.978 0 1348005.208 0 0 0 965368.4889 1773362.222 1113756.774 0 0 1491029.352 0 1644010.104 1718852.197 0 0 0 0 0 0 1202208.197 1134658.905 1477576.5 873356.8952 918655.2942 1089744.763 831393.8734 0 1121511.632 1292516.1 1104145.963 1064153.048 1297924.848 1083137.793 833872.1109 830565.4485 773530.4921 1062434.446 1793554.795 1599296.406 1272106.593 1298612.658 610509.8924 0 622946.9657 0 768044.7513 1786657.949 0 926596.883 1278607.886 0 1360955.366 989877.1413 741911.6795 1289330.067 1153407.811 0 0 713264.1984 1017564.322 976886.0263 1264746.516 1707006.882 1545962.327 1011350.373 0 1037478.857 1281477.509 1771164.086 1094432.752 1315600.598 1217580.693 1589137.443 771399.2089 1145957.115 1214676.274 1773027.334 1116892.668 C01294 1-Guanidino-1-deoxy-scyllo-inositol 4-phosphate;N-Amidino-scyllo-inosamine 4-phosphate M+2H Unique NA 151.5408 145.6 4 151.5464_141.3 0 0 0 482131.4173 1335944.153 1167390.418 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1520361.862 0 1220161.096 718789.2897 2269400.332 1471842.846 0 0 0 0 0 0 0 0 0 0 0 0 0 963519.3247 1042111.345 0 0 0 2125137.186 1350603.971 0 1344220.096 1434769.686 911023.1247 414340.9634 1141716.118 956444.6963 925468.0732 0 0 0 1211973.33 0 0 0 0 0 0 0 0 0 1819344.804 0 0 1446875.231 0 1412498.77 1469825.299 1029195.575 1331165.268 0 0 0 0 0 0 0 0 1644436.814 463106.4281 0 1583737.528 1674679.734 1072860.212 1673724.743 1142228.178 1386617.094 1948811.267 856811.3617 2335519.468 1253726.917 1178542.94 104988.7142 679490.5116 1341369.506 1252629.009 0 0 0 1602992.564 0 1583214.244 0 0 0 1331408.446 0 0 1694929.451 1151531.381 0 1355970.358 1662002.93 1239568.937 1473890.57 1309512.404 1809925.165 1455612.368 0 0 1368078.109 1551220.148 0 0 0 0 0 1424907.753 2198223.781 1340768.481 1511037.178 1956916.894 1823700.568 1892554.895 300318.6063 1760412.176 1273279.723 130206.9714 985676.3066 1523175.792 747065.5667 1089482.264 1092758.887 1109992.732 1603704.911 1437073.674 1764988.194 1568220.308 1732379.066 1649566.521 1473103.904 1899159.661 1346233.817 0 653796.6258 1250091.755 1056318.09 1410551.552 1551692.211 881576.1162 1447775.636 1240200.497 1469539.331 1866662.888 0 1649454.839 1321098.974 1513599.396 1393828.18 1812599.714 2075846.651 2036066.664 1032700.878 825697.7731 271009.5737 1950561.977 1139957.149 1604088.733 1257336.957 1519632.916 1284062.26 1658331.541 1046754.478 1019906.056 486363.0952 C04452 4-Nitrophenol-alpha-D-galactopyranoside M+2H Unique NA 151.5464 141.3 4 151.9374_97 0 549807.9551 606079.7517 0 439207.5613 554368.5193 460231.3274 1055297.798 0 503124.1114 0 0 0 1099685.624 671044.7287 1086348.573 1604801.823 1025477.49 1296663.37 506222.9563 672485.0043 209063.0571 0 1041909.221 0 715904.0073 174073.8936 1051646.508 1028975.126 1161190.453 1013433.849 310319.2463 82147.56181 321083.6713 624835.2689 0 0 625284.5065 532480.3718 383143.2593 824726.5801 1055255.528 1387046.527 714132.0486 437931.7387 243033.1053 492577.5173 0 0 0 329423.3977 253871.1138 383046.9228 0 942966.7314 430384.7362 896950.5937 1065123.149 1027644.662 0 999193.0917 1134017.324 525931.8263 2075844.659 0 291198.3599 810213.2123 462501.9238 378588.6808 706779.6557 0 1232245.941 0 0 0 0 295857.1351 0 412688.5282 597982.0207 530426.0503 374970.6008 596113.1572 477805.1908 611637.1423 501940.2529 355558.0867 0 0 0 0 531648.9952 0 268874.6781 237789.5559 0 570196.1147 0 558157.2416 571096.7686 0 0 739296.5317 0 1039096.285 469345.2685 547210.4159 818757.108 406981.726 0 0 0 659560.3066 0 0 1188257.264 339110.1385 0 0 535299.9933 0 0 1062813.586 547992.2817 0 853167.8911 0 565926.5929 1262175.515 1184449.366 404102.2058 0 0 619874.6294 0 0 0 463598.6721 950363.6728 1259928.297 0 525125.8764 0 0 0 502742.2871 0 0 0 494205.4749 296381.5357 702963.1378 144135.6035 740341.804 595367.2531 0 1015468.82 633839.6724 689029.2079 616282.8583 739373.0018 0 0 0 0 0 0 0 538724.1682 0 554431.4665 0 0 170708.612 0 718106.2534 0 0 151924.96 0 427421.9835 0 407146.8815 0 1477434.826 0 155573.8034 0 0 333790.3146 0 - - - - - 151.9374 97 4 151.9408_106.2 0 0 0 0 560229.207 867139.6556 276686.4812 441666.3256 0 0 609251.4409 0 0 0 391285.6466 629116.5134 624139.6574 335958.3223 0 277357.8923 0 0 0 0 0 0 0 187605.8318 775486.9577 0 251272.6204 126025.9327 475352.0767 0 0 0 0 0 0 78996.47414 285997.9575 444531.54 1013172.512 200388.4301 439439.5823 373406.0084 0 0 0 1331519.537 0 0 177559.5771 265169.245 251492.5242 406409.0153 418142.0478 317720.2034 251137.5364 178857.1024 288657.5263 308545.1157 561942.5991 517603.8653 212612.6144 233389.0913 422559.3063 284437.851 335451.1591 596240.0465 285092.0495 481935.3898 328564.112 457698.8452 296714.4733 0 535977.6751 422905.313 402482.4058 396643.7781 466039.8771 464872.3406 458828.0941 825527.429 289644.4964 0 274539.7887 300335.2544 292660.7111 0 278914.978 261510.8853 613596.6342 277298.8618 401594.2273 0 419028.3356 37947.86534 0 0 233929.2382 255477.2995 0 0 346140.575 163212.2824 300705.3228 649462.5816 303990.4774 456124.9627 0 287695.6596 0 411056.5269 348724.7183 381569.6938 338695.5856 0 231783.2564 568248.0569 255458.0552 269754.2748 361526.9177 339765.9949 258891.0629 1475460.724 252446.0767 874512.5746 544912.6161 222546.6631 742927.5557 0 0 284326.0175 0 192460.9077 334753.0714 240335.5011 365872.3902 565151.5909 574499.6607 1028131.223 177357.8327 173412.7369 102257.6196 1232275.349 0 0 293087.7555 317968.1898 0 298904.8556 302600.7012 311046.2799 651754.5148 483454.5047 556310.5389 814350.7513 298891.8755 327538.5476 0 0 0 0 0 0 0 266915.7972 317793.4571 0 1243248.311 0 311179.0767 65824.70566 162137.1029 114821.4932 0 452084.4991 396099.4032 0 93190.08811 374354.4219 405079.9135 435732.5167 346244.9279 300698.3617 417732.0565 205477.794 0 0 323799.0189 - - - - - 151.9408 106.2 4 151.9497_16.4 719923.953 111687.313 45397.94798 0 152194.0767 90689.19044 282376.0674 101370.3264 71268.81742 132336.5168 97137.26381 143601.607 124759.3037 134434.183 144214.6378 117816.2365 183789.567 162692.4457 204836.8428 359551.1428 145883.4247 82079.75942 122002.5689 69533.56984 231485.5102 150591.0583 69025.76849 99729.92376 195287.2697 433595.2956 480179.4066 130864.689 71324.89364 48441.64076 81120.92523 112130.3844 111878.3875 92814.54853 51059.91578 0 109826.4131 120284.2826 0 262709.5821 49367.93689 0 0 0 0 0 172294.0884 38803.56225 253070.6337 355295.8572 349602.2401 52571.19302 425392.0054 316392.1936 221848.0175 219311.9411 176201.1527 201524.2525 177996.4939 483574.8718 318195.0678 126819.8525 133497.7686 114926.0307 116463.9978 125183.3299 40811.08018 249503.8055 75993.49101 130797.8516 194133.2218 135478.2937 249768.0847 121065.3444 90324.83382 79167.353 95923.66197 219976.0918 109939.2507 110652.3653 124152.5781 127475.8426 101118.2245 125630.282 89895.45851 94002.77239 125577.5517 102956.2521 104567.6651 98737.20023 0 48666.01196 0 122109.0347 91752.90362 71299.64654 98962.96229 101192.3016 122405.1552 119136.3884 70395.77124 89644.96016 52329.51287 117358.502 69521.17833 136624.3683 872285.7756 150394.8434 97972.79125 94120.70395 491896.4218 101936.9661 97414.68073 158223.1288 117343.7638 150515.0757 88475.99207 117744.021 97358.0552 114920.8894 108064.9342 90204.23421 83272.26118 104981.17 337610.8624 123581.4924 153421.5943 96950.81682 123893.3206 85204.89821 69999.0047 75257.80973 95850.88533 68019.43829 93833.69785 106440.2469 84945.81703 84559.52233 43195.34979 20239.12801 38460.91266 82819.16711 78707.34467 120242.974 74527.55032 86216.03983 109416.8663 89143.0447 87746.65257 85143.61527 76599.4493 80232.21331 101859.5377 76780.5801 105530.2128 285825.2497 108915.7888 185174.155 107833.7907 100086.9066 106850.9742 150425.9526 96686.77891 96648.86781 90418.2362 808138.1345 66728.2034 91657.04836 174237.7605 109597.6141 97581.13619 85973.83004 285356.7221 83449.48699 80721.22818 218986.8341 123745.5383 80766.60662 70060.74215 77832.70882 415846.9149 79413.29528 86911.07664 89451.31172 72740.36752 69049.97099 176489.8329 - - - - - 151.9497 16.4 4 151.9498_278.9 1062839.11 602706.0806 418000.134 0 1028064.056 1567201.592 1769947.519 1807253.993 1340043.441 1726870.68 1658435.531 1852590.256 2606331.405 2013643.208 1243230.208 2329813.246 2122436.077 1591435.106 1605912.723 1644445.147 1772545.533 1493495.673 1974737.914 1731368.733 2068090.221 1686606.247 1644874.215 1763448.552 2079683.217 2110145.951 1415223.984 1083791.53 2067937.644 1745046.097 1576306.722 1739652.816 1387778.216 1681617.027 1504840.557 1561951.334 1536766.676 1572371.768 1554497.008 1240638.938 1668228.8 1639867.574 0 0 0 243796.6527 296265.235 348702.5961 1379251.507 1834582.097 1750052.973 1536622.727 1600856.208 1924170.899 1829217.921 2131856.803 1926245.092 1932021.022 1942915.398 1380580.43 1611055.637 1505718.84 1725499.854 2069285.395 1260440.725 1575587.205 1643663.469 1996354.41 1513835.261 1756980.783 1817650.267 1439851.938 1658456.094 1865937.039 1819649.896 1948189.584 2017058.869 2091217.399 1327637.653 1733917.468 1815816.662 1708651.402 1749607.06 1705926.706 1737259.977 1808642.388 1720965.427 1681206.094 1531232.839 1176703.151 214546.3895 54561.0333 0 546556.3453 298817.775 345462.3025 1686029.045 1854974.059 1578303.424 2060732.445 1850959.421 984531.1553 1688614.002 1685402.876 2053014.795 1738257.649 1606959.806 1816051.56 1883193.655 2245965.896 1651122.644 1054886.566 1831548.163 2012110.155 1937150.793 1490433.144 1650769.055 1436445.72 1781006.496 1882374.453 1779281.61 1438078.65 590346.8019 1629354.857 1009501.311 1934579.337 2048498.419 1376940.997 2100565.371 1643611.163 977215.261 1583993.32 1822514.316 1569300.593 1384826.866 1080337.295 1718538.414 1871758.761 381830.1315 282519.8498 360902.3461 458245.3629 386041.2853 416404.1763 989127.5967 1789893.863 1852643.723 1530089.447 1849998.048 1982775.877 909176.5334 1684351.591 1728586.911 1994559.961 1651876.168 1711124.145 1947378.016 1928496.185 2037010.652 1753103.887 2092054.988 1968855.075 1852244.988 1747394.8 1362404.054 1938444.156 1828741.433 2035382.544 1771597.695 1896223.584 1322721.699 1556821.92 1170968.748 934767.0516 1823143.95 1804436.954 1433937.125 1817281.796 1784962.895 1718637.557 1523460.921 848159.8206 1745458.14 514664.8835 430287.6621 509101.6071 441662.6463 - - - - - 151.9498 278.9 4 151.9696_17.6 0 0 0 0 44992.31787 0 130909.1934 0 0 0 0 0 0 0 55320.11692 0 89099.96249 70859.6106 105231.5362 51517.17107 0 0 97086.09083 0 0 0 0 0 0 79663.75949 0 0 0 0 107904.007 0 0 83582.95849 0 0 0 62361.92975 0 0 0 0 111450.6938 0 18324.96396 0 0 0 345788.6794 100471.0423 62932.24227 72999.85131 0 0 0 0 0 189199.4502 0 0 0 0 99673.54707 107289.0734 85047.0671 0 81767.99781 0 127574.8202 134010.0782 175928.3434 60272.49129 91544.37978 0 0 90866.07877 0 98378.99976 68076.63935 0 0 167084.6253 28257.78947 165933.2339 87505.90827 142227.1051 146916.2295 0 97127.46067 66503.15303 0 80064.25804 44229.8122 26485.95998 114514.5675 68792.51854 154740.4546 187982.3324 161130.3537 143017.7096 0 123397.9289 104229.5177 105910.9009 0 120684.5687 0 0 0 0 146794.5527 98498.0264 73083.74277 112793.3198 0 54992.9599 165242.8305 188054.3458 204479.1769 170437.4365 116178.5904 72644.58992 116367.6254 96626.96519 44121.51559 0 0 0 0 0 0 105289.7857 0 77850.76951 53373.94542 60484.62099 119152.999 0 40821.76091 52430.05612 46264.5558 67572.93091 77441.4263 76966.52709 89258.38812 87487.28168 78479.48916 76926.46734 81510.56621 88100.72779 69108.49931 74263.07564 75700.24001 72780.69861 71802.80849 74690.51818 0 78949.40168 0 0 74399.37853 86326.46311 0 94559.90562 88959.68533 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C07279 2-Aminoethylarsonate;2-Aminoethylarsonic acid M+H-H2O Unique NA 151.9696 17.6 4 151.9798_289.8 1216854.071 668302.2124 338682.651 397636.3243 635255.7369 520390.2656 548547.2115 923650.6621 445161.0752 725368.9148 524783.1476 1251543.173 252042.508 603882.7633 1228677.127 1190995.597 721972.2222 872769.018 1161786.019 1050739.113 540803.2253 1097318.087 862708.469 1680191.688 560671.537 422602.8106 598435.3194 230367.9094 445925.4637 892708.0037 811703.6882 996977.9265 1167684.522 397215.6574 291313.2381 214988.9629 893821.1791 1410106.87 973703.2739 268003.6103 316755.628 1105881.457 620048.0482 1030676.629 612588.2051 302054.4763 371350.6709 368592.3356 223716.3546 432710.624 339423.2978 873141.6219 1126927.27 467303.6531 621287.2106 895623.556 1091346.389 347834.1093 758351.5757 352730.819 707528.7387 1453762.408 1114516.428 2929738.581 396977.4712 373184.9068 469734.5734 332544.4876 566813.6745 1691921.58 441305.378 686657.1814 310939.7194 291909.5067 485220.9336 635689.1098 491398.8429 726839.6637 595485.994 968548.9256 672380.3632 689026.521 822277.5178 569419.1003 1158256.359 911594.2448 455759.4208 415945.3034 424135.7038 627502.0684 379693.5927 321500.579 689223.7393 616506.9446 485116.6462 444792.6082 593603.7022 119357.6218 466978.0052 429324.7669 224688.9892 268584.9564 1106999.395 0 537724.9146 654122.0891 2023732.607 1180432.226 1214432.942 726848.5214 777648.9491 905386.7856 758503.6353 1393848.237 254326.7669 574496.1593 651594.747 744743.8715 489520.6019 349988.3446 474466.4438 357511.2878 704706.745 573208.8549 1165274.318 1286668.984 479998.0475 747863.4634 871856.3716 659653.9291 0 0 0 559535.5889 1367304.763 487049.0343 565104.0605 809940.0343 592716.2305 618703.3766 517256.6102 921411.0895 329835.308 523341.9415 276589.3094 747240.5235 406171.7552 604585.3222 320148.4424 294706.5742 1713154.533 1153186.37 472466.4615 601360.611 1671865.09 755565.8673 634924.7656 1004191.447 1228035.252 848947.0161 636440.4648 0 0 0 0 0 0 343976.5405 321847.0816 0 587624.7054 0 0 417100.3798 888511.7301 948539.3253 436480.3944 508787.9188 915630.5486 0 609667.0949 441144.1082 562040.4458 592840.3827 578560.3719 0 513440.631 797393.757 471889.3517 1472385.945 458102.2103 - - - - - 151.9798 289.8 4 151.983_165.8 45261.94102 2321553.995 3094862.55 2078210.597 1515763.905 1473119.388 778314.3575 1133378.196 1659774.047 1683781.967 369392.1692 0 447834.3176 1972197.662 1616661.503 1175038.669 1931756.131 1548440.682 2438035.026 0 462431.686 1195096.521 182744.4564 1970317.724 745875.256 1026078.25 391016.7635 0 1188740.269 1153927.692 1735860.653 1589924.35 1703349.061 0 0 0 1381281.259 2061547.14 1903157.731 667866.279 1435637.314 2044175.834 1501282.344 1091297.56 0 713264.0226 0 2425046.075 2182454.728 1374385.844 663108.6311 2544178.645 2526544.652 1758760.099 820065.8605 1851830.238 1657953.202 0 1065837.214 0 2478900.382 1596254.674 2819278.731 1095879.085 0 734517.2901 0 1273896.638 1889976.932 2298564.557 1198315.688 2279409.681 0 0 0 0 878726.4836 0 1728781.942 1747318.46 1752805.75 1888100.27 0 1429375.812 1530288.196 869826.5538 979365.9341 0 0 0 0 1128008.769 0 433320.3267 639695.2828 0 3091815.519 472222.8667 1023914.941 1269403.997 0 0 1539160.721 0 882162.2762 740624.0856 2529475.784 2890699.165 0 0 0 2186747.132 1174709.541 1216316.958 0 0 1150070.465 0 0 0 0 0 0 0 575086.9729 885173.421 0 1577428.742 3070324.904 1713038.149 0 0 2571065.328 1375964.52 2839064.189 0 0 2579503.726 638731.8719 1984255.001 0 1074443.324 1079621.447 1649488.282 0 999189.6989 964268.4126 1130078.065 0 0 2026733.59 0 0 1761548.524 2511579.566 0 2041493.527 1004260.445 720817.3745 0 1937292.969 1966877.938 0 1934127.124 2009509.86 0 0 1045740.089 0 0 0 0 0 0 0 1264316.412 0 0 1078106.811 0 2032186.613 0 340107.3792 0 0 0 0 1791570.752 0 2811434.092 715629.9228 - - - - - 151.983 165.8 4 151.9878_44.6 0 0 0 0 1012240.566 1378790.08 560785.6139 453620.532 892769.522 655753.8325 569102.4642 0 0 0 776990.7806 0 439208.2871 535813.9209 694471.6141 877402.9553 755499.0332 0 401292.3928 0 0 0 715485.7334 717441.9179 990108.9441 0 580935.2369 838136.9935 640271.1585 683991.4787 2531828.896 0 0 668499.9273 696854.6152 1343411.957 642052.9486 783599.5467 1099680.505 734762.0993 689205.0894 1024560.779 0 0 0 0 0 0 405201.8634 343341.3951 347688.2004 1532811.686 0 708774.6 266930.8782 462333.9737 255541.6641 297638.233 197767.2297 530481.6397 588007.6702 550581.8317 743557.9893 450467.4241 2001104.372 1035934.656 372452.2811 857055.9471 603550.2819 564755.5905 1014453.507 1902582.223 714741.5567 1124374.343 1517790.88 914248.3164 826695.4105 1084232.376 525649.8678 1833010.182 832057.672 1678491.107 1119481.523 1248253.69 525845.6438 1211733.578 744479.5047 857554.3337 871862.2938 818261.2556 0 0 0 0 0 0 486497.9752 486500.9084 486214.9232 1792526.644 873731.0695 460981.1312 931962.4178 1127945.492 557879.3251 522071.2313 544533.1669 424050.1789 987285.1501 487880.9702 677269.8865 1015057.977 710150.8488 672634.3601 399773.3373 555231.2124 446746.0358 433689.3459 786092.379 923237.3034 1159916.802 1508395.238 565422.1841 1694074.413 1128830.946 757593.5896 944114.2212 1086995.715 1523920.567 1225115.922 1552032.543 680157.9701 909827.8985 799589.046 962218.1828 1036363.873 719369.1043 680091.2402 0 0 0 0 0 0 586945.7045 606800.7589 548024.9485 422467.0333 581984.0573 723794.313 873046.0236 656273.3116 0 0 301840.9656 1208291.099 936161.4129 813080.9349 0 0 0 920386.8831 253857.8891 608810.883 632128.796 831911.2867 538075.9181 480615.3573 449027.6936 982780.9846 442883.5409 2552753.561 791000.386 573580.8854 2338562.924 741911.8428 776552.6194 879933.1366 849225.5796 2545580.981 1277522.873 625668.3603 725017.7932 0 0 0 0 - - - - - 151.9878 44.6 4 152.002_161.4 0 1949237.631 2595101.306 2506443.268 1782381.462 483704.8315 491803.5051 818135.6692 650531.2746 1682375.008 2167570.924 1720995.008 1450525.543 1161796.71 840796.7794 1142889.636 1507820.158 981311.2034 669598.7109 664280.1674 1639896.932 600163.778 1810979.227 1175382.894 1531416.062 2028615.01 1154584.852 2032355.226 1883360.388 1494248.837 1711722.954 1959440.828 1313413.663 1063294.53 1265790.312 1949189.914 1869760.385 864693.3291 1618260.053 1226211.139 1395240.017 1896235.243 781205.989 1993658.956 1149023.549 1675150.764 1585161.33 1710720.105 1567416.164 2994200.94 2001332.105 3209446.96 1093791.254 1295692.024 1106799.092 1871673.967 662646.047 1263530.359 972141.7099 1937725.014 2331932.353 1548819.755 1491638.69 771059.7715 1923604.248 1591750.485 1226370.589 1522222.346 1465206.188 899092.7845 1396094.115 1966532.698 1249726.487 1053706.107 1577355.382 1176149.025 1495847.6 1415270.36 1291854.723 1525194.459 1636862.233 1720249.339 1610457.089 1187022.201 1296649.165 1256962.605 1718146.974 1456606.743 1205815.818 412597.9604 1500218.756 1284262.195 1583725.552 908779.319 945745.305 1529690.625 870273.3211 1728966.914 2379610.972 1326941.932 477488.2984 823968.495 1562809.761 0 1570273.233 1671988.395 1951495.299 1723777.055 1247989.757 2143438.792 1036641.909 744998.6455 1381871.654 1232188.646 236533.1201 847259.2346 544147.3434 1540650.879 519935.7766 1256240.438 522211.8632 1014726.754 1322866.963 1222502.818 2692898.268 1885616.748 1317850.311 658864.3725 1676907.485 2906684.274 1815832.547 1470103.858 2546393.792 2129399.802 2215714.706 1849339.341 1796081.601 1718305.468 1843923.252 1086727.657 1351248.232 1359895.524 1364676.048 1440779.138 2004090.964 1965706.94 2444975.807 2756209.098 1062181.565 742980.7904 1139874.923 737597.462 1226297.748 524528.3026 1395246.764 1162681.088 1452275.517 1617081.489 1606688.369 1542511.403 1334682.357 1731056.205 865898.8162 849988.177 1378729.127 1304536.109 882633.8267 1563735.921 784098.316 576083.4821 1652705.233 1004717.28 1010505.142 1389901.103 1978057.99 2806829.65 1872988.524 1066693.045 1591102.22 2218052.817 1767219.852 2033295.178 1639893.932 1629728.387 1464086.665 1285862.787 1421598.785 2612695.917 2373503.489 2428662.203 951215.1558 C06609;C06610;C18627 trans-13-Dichloropropene;trans-3-Chloroallyl chloride;cis-13-Dichloropropene;13-Dichloropropene;D-D 92 M+ACN+H;M+ACN+H;M+ACN+H Multiple InChIKey=UOORRWUZONOOLO-OWOJBTEDSA-N;NA;NA 152.002 161.4 4;4;4 152.0103_44.4 0 0 0 0 0 0 582186.9377 498139.9371 0 0 1062988.641 0 0 0 1364327.077 0 0 243133.3117 0 0 1356380.709 0 0 0 0 0 0 0 0 0 0 1000260.549 1610725.301 0 0 0 0 0 0 0 1163909.957 1691762.545 2801050.497 2177530.298 315002.5477 232712.8742 0 0 0 0 0 0 2798862.934 223112.346 3653363.933 0 0 400233.9074 0 0 0 2640348.496 2179710.461 1337047.492 1689148.645 208196.7074 504869.8148 158069.6823 1849956.403 1557898.651 1925366.669 639495.1757 713930.2571 453443.7206 2013454.098 1819732.981 572629.4842 1471247.754 5878033.039 0 721930.8656 780351.0781 1190275.988 3044466.315 619578.6271 1188359.514 3093637.692 1782125.649 1461303.367 919720.3125 749802.8295 935050.2222 1024248.886 740125.365 0 0 0 0 0 0 522580.1533 488007.5749 3923220.738 1239802.943 1339120.245 740125.1721 918374.5684 1198787.437 2466931.283 472088.1056 0 591254.0153 1861471.787 400201.9809 709838.5421 1168546.731 1776268.085 425957.5697 537819.2255 3333639.183 476608.2356 1013015.89 835663.4846 585359.4114 1053479.978 1346292.914 1513376.827 1683934.381 3297443.618 886162.8607 898188.693 837074.6003 4745155.477 1157611.847 3242106.062 712310.9666 2038379.605 668585.76 981837.8064 851932.4351 700690.4737 609060.6177 0 0 0 0 0 0 712924.94 632855.3332 0 0 1491069.688 745938.6834 632797.2805 1673345.559 0 0 760938.1752 4546288.959 1533546.354 912139.2627 0 0 0 940236.108 0 633216.5869 695022.4812 866840.5718 3715764.418 555572.9197 525046.4858 964028.4282 576220.7738 2303815.175 913444.2874 594130.8623 2252174.475 610953.7066 859040.6105 3263629.059 1052689.172 2503845.884 1383221.033 785624.5071 909846.3467 0 0 0 0 C01705;C02638;C05672;C10788;C11638;C12021;C16632 Glyphosate;Roundup (TN);3-Fluoro-D-alanine;(S)-3-Fluoroalanine;2-Amino-3-phosphonopropanoate;Phosphonoalanine;Ellagic acid;3-Amino-2-oxopropyl phosphate;1-Amino-3-(phosphohydroxy)propan-2-one;Alanylphosphate;D-Alanyl-phosphate;alpha-Fluoro-beta-alanine;3-Amino-2-fluoropropionic acid M+H-H2O;M+2Na-H;M+H-H2O;M+2H;M+H-H2O;M+H-H2O;M+2Na-H Multiple NA;NA;InChIKey=LBTABPSJONFLPO-UHFFFAOYSA-N;InChIKey=AFSDNFLWKVMVRB-UHFFFAOYSA-N;NA;NA;NA 152.0103 44.4 4;4;4;4;4;4;4 152.0165_12.5 341635.0027 229502.89 380194.6583 337950.5707 438853.5106 492806.6885 545530.4388 338173.5195 412161.9194 504060.2531 433445.1838 336979.6095 554367.5124 1314545.2 1728134.024 1498335.235 926559.3262 795815.6972 518030.7118 322140.0357 288778.5958 244092.9837 1569286.011 232590.3669 201366.1971 412088.3164 368639.1928 972850.7259 977502.4816 4329879.586 772158.3064 576461.0523 551145.2392 371208.6669 258998.6719 5001251.552 444033.0045 384856.8982 450255.9929 398308.2842 627841.9747 1103227.837 1218401.425 701000.4146 620458.3474 501567.1636 232547.7884 264010.5263 277504.0629 30071.90885 126773.1051 278737.6172 647992.3878 660324.9579 1388185.911 2152401.452 4226470.899 1213043.056 584422.418 595544.9212 448216.7517 500144.4625 430309.1103 861965.9171 521021.6553 455792.6467 471083.3078 589783.1153 0 0 503121.4293 583561.5514 332468.2939 404208.069 680179.4924 889468.4787 3021039.36 2038096.311 1445831.609 1010002.599 1669922.511 1756865.31 953337.089 726232.8173 323385.0399 450762.274 0 0 423042.6419 214934.0606 279730.6135 244571.2611 254355.2753 746636.7694 940437.5739 391739.9984 57236.73036 30350.98585 0 130798.1014 0 262796.2858 129710.1498 361258.2675 0 99345.7226 0 1044640.621 1271539.918 2315398.322 2027361.244 1851761.888 1751234.971 1684134.233 1304137.857 1966020.417 739430.5301 0 289691.4507 206307.7984 346007.1125 0 270812.3737 664309.4547 501854.7639 563600.2675 741503.0212 1284220.41 1304396.623 1553737.755 1587370.759 904204.2011 497223.4143 417359.0777 1111819.744 236811.0527 426841.3504 382020.4829 488023.0458 292035.9297 848996.3234 1887487.688 1372685.419 942914.3127 1007268.728 470597.8098 386925.7636 352216.7119 415464.9236 458525.6961 387704.5503 320730.4269 375351.8894 349990.7311 362930.5481 860353.8798 5138888.756 4288898.259 965144.2298 515662.2717 426761.9299 401509.0045 353075.5236 480096.8613 510923.0173 430247.7669 476649.9636 389843.1476 604384.4737 1325589.405 927853.5309 912249.8954 695043.2178 564139.5977 597769.3859 498786.8224 535811.6913 445513.2127 441430.1015 517049.3705 476338.4489 541288.3402 985605.7773 1193838.624 891222.961 926475.6303 464123.7621 375485.5709 438914.3752 353608.4099 326394.4138 - - - - - 152.0165 12.5 4 152.0165_153 1493315.49 562390.1688 793263.3555 1148698.904 1159240.883 640008.3029 1318720.662 1451744.783 1278613.848 1410574.189 1201354.176 1438847.422 1541740.906 2247105.794 3557774.051 4302864.759 1995487.311 2548559.873 1296020.096 1209588.568 1212149.924 834362.0296 951965.2148 1075729.855 1208099.868 1113684.53 808932.8253 3473117.765 3177874.529 2756983.076 995558.5592 1448353.616 1119817.992 1154856.035 1116465.515 809251.4584 1075182.717 724288.6018 982886.2897 1078778.947 1749216.403 3104356.749 2075335.194 2337789.254 2101036.375 556462.9087 702253.0685 877155.8322 770315.6209 836802.15 927681.4898 1504860.978 1004402.038 1451127.486 1602697.394 4493796.277 4035241.423 2211103.456 1682121.053 1469941.76 1359477.292 1334213.873 1286023.37 1319027.518 1101147.262 992326.1629 972029.0542 1028722.731 1242684.353 1004918.013 975958.2936 994125.3121 649842.0277 1023941.821 928204.0475 1502411.648 4006271.098 1637605.276 3111607.238 2785883.347 2843997.328 2270936.502 485340.9186 922575.4898 444892.9734 971144.4725 1111866.095 804647.478 842324.6603 1039572.478 820462.8038 933411.3411 964859.8836 2631515.617 1619221.043 1430763.824 810121.7185 709510.0384 866061.4722 596090.5475 714583.2508 839879.0883 1205029.34 779820.4489 1185646.056 816415.089 1404838.236 722379.7789 3511292.3 2256268.239 2755402.49 3153050.529 2306513.08 1705959.858 2017883.743 2301514.282 1397823.512 772810.2081 1104086.446 1210343.728 757655.1238 819831.0011 1022135.037 821135.503 957932.923 1105999.715 1263805.891 3196826.205 2024006.833 1970218.32 2948136.592 1049873.858 1387564.12 1177513.316 1443551.458 834833.6694 686930.0521 697938.9722 1144410.796 708945.2026 1682746.001 1890609.187 2517535.985 3016177.125 2186968.257 996630.0194 843960.0899 964696.5157 1052916.951 813070.2086 1281909.71 960288.1017 959391.1338 1063540.624 1218583.362 1452566.505 2781576.55 1578667.698 1971038.748 1360247.49 1858876.964 1466725.121 1148928.149 1129900.758 573039.1156 1186125.723 1057968.269 801870.2448 1208928.434 4174587.347 2870170.851 2881298.52 2221658.916 696571.2721 871275.0093 1556713.156 940098.3196 893711.6005 1774662.159 1084668.169 1107626.83 744473.0768 2532926.923 1787462.413 3884392.148 2043421.012 1279691.302 754265.3638 737068.5731 981403.7696 1321021.539 - - - - - 152.0165 153 4 152.0221_44.9 102127483.7 89455388.05 72058736.88 43671678.65 48106310.54 38891180.13 191694171.3 126459209.6 432091724.9 297923587.8 215420095.1 108370248.3 144876886 308691224.7 366922800.1 242438534.2 226887394.7 210178410.3 305004119.5 227392489.8 418527812.9 155658711.9 47035765.53 146666115.8 151830112.6 182320118.6 407576729.9 357602139.4 285755690.1 229744993.9 256608736.2 533551105.9 310444638.1 356812470.3 381858434.4 314601835.9 392676819.5 339440409.9 311630827.7 264174531 271316542.9 470671292.6 274798394 372127012.9 295209078.4 272148152.3 120812459 99329855.06 144104516.5 85657213.88 69197000.8 63769731.65 174271083.4 169885045.2 159727183.3 107448524.7 99877495.17 259225706.8 235040340.3 234063344.3 104444555.8 183207274.9 175831555.1 216132286.3 174717454.3 215776211 210269141.6 131856499.9 614114652.5 339940325 130022280.7 303642977.7 221646131.2 221042893 364018233.9 549307584.1 288012741.7 168667921.5 170385346.3 316414203.1 321621183.4 395900108.7 282589914.2 563319087.1 296846365.6 492518261.3 287167198 404172423.2 234350482.1 402376085.2 308855775 367119279.9 290289195.5 282382688.6 68377376.21 69008175.92 99668511.8 36833965.81 14170919.89 15026938.3 157749885.1 153939035.4 149781388.6 417387545.9 348075488.8 182820483.1 332479678 303592510.6 128846744.6 236209262.4 316812797.6 180975109.8 348325739.5 201761823.7 263239188.5 359447653.1 261992973.4 241867274.8 171606383.7 225918050 159716416.3 163041910.2 307494232.9 321716339.1 425922693.3 492773903.8 213195305.8 464610830.7 412977783.2 335906327.7 301779252.1 365211227.7 544827885.8 403250884.5 487245305.3 277189593.3 309514862.1 304341324.2 308607692.5 326360364.6 221857584.8 212341972.6 9614069.084 12474239.9 43021281.89 117602718.1 103201317.6 112409563.6 218041692.4 222029168.6 181861246.1 186587951.9 249977564.6 276971376 300991855.2 247088087.8 237166864.6 141452021.6 154287301.8 250590086.8 321462555.1 294959741.1 68480438.7 67826293.58 62476746.57 311596515.9 184625020.2 233952126.1 228530302.5 306684286.6 263794079.6 217899386.9 215420227.1 341870184.6 225090537.4 695582978.6 309309984.6 241224126.3 460747359.8 304950467.9 306304939.4 337399935.8 316928387 648179624 413766590.4 255224659.5 268175782.7 115370357.9 119076819.4 116880698.1 146805125.2 C17722 Narcobarbital M+2H Unique NA 152.0221 44.9 4 152.0321_82.7 16972567.4 7426825.162 9176476.762 5868017.915 35137393.12 41057308 13516594.65 23749459.01 46251971.64 38566059.8 46315272.92 85101450.63 114907732.2 36239988.68 29994723.29 59335834.18 47707930.55 13012276.71 31596133.61 40390330.45 39020282.61 34829484.93 53083079.31 46284495.98 36046813.85 36422283.04 60874559.06 39832242.23 58278009.09 47151785.92 45394553.55 31286411.39 40076492.08 60425423.47 38568856.3 60719342.17 78738262.24 96483207.2 39336923.74 52992554.05 70115942.01 76980141.27 32460341.77 49046567.21 40704214.47 34963957.22 4443876.214 5071352.162 5241509.164 17917684.78 18862708.97 18355657.76 18497279.55 20186472.54 37468534.04 24450360.17 37461223.72 32014131.78 31385405.94 82425329.49 37687714.85 47222990.94 77480278.91 38664047.64 40681129.41 32767027.61 24900085.86 57918584.31 47795533.63 68583156.18 40803422.07 31845638.92 18805683.28 18148809.46 53975126.36 43066658.79 37500605.34 40128453.3 32583509.73 43847746.83 49107754.74 35945683.72 48904926.84 99020103.56 38682679.28 157475704.6 47357945.19 36285728.12 35862169.26 52598781.01 28852888.87 45577998.63 35623191.95 33625558.49 18134461.31 17243922.85 16350489.49 17721829.19 15238906.38 11873973.97 18372392.55 19017159.63 36749687.89 29042548.29 96638084.72 32521276.53 50108437.27 29107508.36 32611221.24 45295483.17 78158885.63 31264292.49 33645686.34 37729611.07 38922790.87 31121690.93 33294410.54 43533287.84 42278166.28 44625246.8 17639639.94 17666797.18 54082407.55 51533644.93 86774614.72 41576390.56 50015719.17 35546029.02 119304320.7 90890640.12 42424597.79 44501122.09 64853728.34 29201823.16 109293930.9 30251063.33 32216650.45 46130596.42 37280194.23 28758468.09 30534123.03 33642425.15 18280383.1 15328409.64 17932839.68 12768265.92 16840384.27 12580059.34 12922163.02 13251399.66 24279494.89 23100254.61 24813933.35 22695012.55 42080842.32 36909497.43 43355284.92 73821698.99 41987268.48 65756339.5 41527958 73810562.29 59330034.18 43637177.35 45112107.61 53651014.35 32808689.04 13177625.04 12715811.25 43572243.76 46678346.5 70447082.78 23542467.34 42363312.18 81333423.79 111757484.2 44482663.03 41947576.04 75822051.76 44901257.86 80918120.96 59662889.38 48311390.17 48528311.67 67134833.63 26772584.61 25208609.6 16065701.51 16596525.99 13136931.34 41859683.55 C01879 Pidolic acid;5-Oxoproline;Pyroglutamic acid;5-Pyrrolidone-2-carboxylic acid;Pyroglutamate;5-Oxo-L-proline;L-Pyroglutamic acid;L-5-Pyrrolidone-2-carboxylic acid M+Na Unique InChIKey=ODHCTXKNWHHXJC-VKHMYHEASA-N 152.0321 82.7 1 152.0362_29.3 733453.9235 256568.4356 78663.09966 187100.0931 630162.0032 835103.871 255379.8143 294394.5007 1747432.603 5957788.473 888514.8029 5647540.408 5536031.232 1960947.431 125362.0687 0 271929.2202 127742.5533 3606056.16 2780979.185 240284.0899 155734.8062 292382.2993 303570.8493 445523.4372 514575.7752 8587538.616 3328294.312 716959.1117 3087661.385 3658774.616 217956.6563 225833.38 3875065.574 0 425943.8639 310572.7704 4320891.424 6245028.428 0 167005.0528 1197043.866 46819.69285 255239.2442 193475.5436 372875.6688 193491.3643 115835.2025 124819.4992 305304.7206 234603.5465 222035.7531 282198.6405 1132693.401 238893.8014 888621.8863 5504380.41 839046.4431 67450.13812 1306850.764 285008.148 169242.9949 256995.3365 854751.7958 145926.7409 150831.4659 333324.5547 2895400.293 4446664.28 379614.9657 397866.4817 3262153.636 1023154.71 524505.999 888111.2491 542091.3793 329099.5088 319117.004 3897551.276 550188.3388 401538.7553 4266703.811 414149.6871 9949497.844 996779.6495 2028667.973 370669.2851 4059084.164 229993.7671 6872720.929 3721963.827 496501.7148 840663.6279 909781.2249 250709.6842 143081.1176 192423.8146 0 0 0 661037.8828 1157577.34 1419432.668 8459968.841 0 3627.05749 1531554.793 74835.89042 1684481.108 2777626.753 3491400.481 24990.43223 478307.26 3864171.316 176752.6927 4087657.991 37293.58157 249866.2416 1831974.671 0 430237.9011 0 1087134.074 108290.3457 6522851.499 664930.2093 0 357689.1875 318378.5855 173028.5715 3482148.26 5154061.409 6472956.416 326240.1855 338672.8808 3383408.958 5183212.039 3116280.72 1706306.165 0 1398566.66 1027997.921 0 0 0 288532.8547 263064.6234 265065.4501 1463267.836 655294.6721 3830939.383 277645.177 271168.8337 2280465.686 618757.7117 3211544.296 367105.0577 339839.7225 282084.6111 271011.0922 415681.4644 5122753.701 620744.8078 364496.5748 2007046.937 2207137.272 1805636.875 960172.6374 725176.7221 5544631.173 354942.0366 445214.5735 246643.2198 588083.0521 262850.0438 10209827.5 340754.2402 327054.3568 5673911.529 3915728.007 460790.7507 442748.8244 464443.7124 4674615.777 901183.3742 1201860.753 1106289.506 297559.5656 280337.001 250403.7905 256691.4188 C03340;C11465;C12477;C17385;C17386;C18315 L-23-Dihydrodipicolinate;Dihydrodipicolinic acid;Dihydrodipicolinate;23-Dihydrodipicolinate;(S)-23-Dihydropyridine-26-dicarboxylate;35-Dihydroxyanthranilate;35-Dihydroxyanthranilic acid;3-Methylpyrrole-24-dicarboxylic acid;2-Methoxy-5-nitrophenol;5-Nitroguaiacol;2-Methoxy-4-nitrophenol;4-Nitroguaiacol;4-Methyl-5-nitrocatechol M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O Multiple InChIKey=UWOCFOFVIBZJGH-UHFFFAOYSA-N;NA;NA;NA;NA;NA 152.0362 29.3 4;4;4;4;4;4 152.0374_113.2 42538450.54 179209325.7 142813072.9 135815776.1 429459824.8 0 113739350.2 33728341.14 24081155.11 0 0 233922507.7 296444274.5 0 124532679.2 252014921.5 0 160175548.7 144387549.2 128549857.2 180383460.8 22962800.11 196696983.6 0 161919888.4 0 116688087.6 233524213.5 140073905.5 211870372.7 0 91537315.33 0 0 223792003.1 141966921.4 224379206.4 115557198 234578517.9 268457370.6 0 0 258249647.2 379476800 262541492.5 251181329.8 155782626.7 143896305.2 169696900.3 34639567.77 27097859.74 29762549.23 76721433.31 84950901.33 226975563.4 96775889.49 129049543.5 143543319.8 153855308.9 171548039.5 62835365.82 113731613.1 242012681.7 151301149.9 223181475.6 117586338 142608959.4 194058694.6 192853634.3 182716828.9 136583774.4 225471246.1 67484298.48 64417845.25 186068046.8 352944834.7 208695439.5 98954409.72 188218533.9 291441312.4 149098154.3 187031996.1 364276356.8 322095851.2 197635705.5 429590690.4 258817167.8 206698325.2 177849906.2 467072844.4 147274121.1 253198661.9 358686974.8 345558070.6 24660211.16 10035201.23 23800084.52 32000577.19 29768857.47 34789295.08 56814504.44 55101834.9 300982164.4 101319600.6 250617980.8 159632027.6 175017738.7 179686053.2 207209912.3 173123545.3 242397576.6 155424087.6 398410527.6 223144455.4 135211791.6 172982583.2 148176892.3 186938092.4 217453096.8 181913745.3 51756878.09 47852970.6 199842110.8 168422474.4 335909801.7 363393704.7 185764401.2 253470264.9 538529700.4 421723297.9 384817290.4 231059955.5 298225662.5 164939718.1 357695375.2 165345381.8 156277501.3 180607815.7 213858093 211746606.9 192018936.3 185831457.3 35302710.67 31050320.95 33641995.53 36231797.86 36405619.59 36527728.78 40811040.22 45603787.46 248805452.5 64796702.63 80008463.75 72237425.52 223741564.4 312658461.5 190124353.4 228646707.2 155837694.1 253759693.9 326430539.8 318368556.1 351666483.9 304675668.3 210374229.1 291217136.1 149596811.2 43014695.62 39437202.09 330724540.7 366442798.6 204435288.8 69374434.54 289649514.7 338797561.1 352396888.9 317350692.2 178234556 197789652.5 237412860.4 255606865.6 216398811.3 175268447.1 138281348.4 234385550.7 202170941.2 182663903.1 38315907.26 37629838.27 41790966.69 17829428.91 C19181 Methyl methanesulfonate;MMS M+ACN+H Unique NA 152.0374 113.2 2 152.0512_78.3 1025584.261 127223.9952 375761.2504 471615.7062 3753605.875 4072954.985 1185222.672 2283787.448 3911189.507 4147817.116 4604843.192 7385057.82 8726671.939 3431198.072 2543844.539 6132678.14 4375045.706 1299988.326 3135232.168 3743886.968 3963635.189 4813215.643 4801345.012 3913676.32 3770485.939 3687657.696 5112344.28 3891131.511 5569996.281 3831961.435 4259250.129 3173654.479 4713806.281 5611351.627 4444636.279 5001981.724 6785781.434 7438641.856 3520006.557 4562202.891 5636685.235 7372781.84 4204288.246 5418642.518 3724924.764 3857765.246 657101.8422 546737.598 310135.6613 1466971.488 1613021.158 1779854.189 1786050.885 1736982.565 3641187.919 2333690.833 3550884.019 3192786.073 3049162.812 6715770.808 3469975.399 4461730.513 6819712.861 3542407.553 3885070.556 2994380.033 2345917.541 5171423.437 4500801.035 5990701.967 3961328.684 2969201.59 1682977.157 1792271.342 4844813.858 4613153.474 3742903.66 3701640.98 2927390.964 4616755.963 4324065.614 3380876.907 5114529.059 8644223.912 3934403.569 12841427.97 4335181.58 3748235.374 3435397.222 5561194.627 2871096.876 4557103.661 3401941.296 3234208.385 1428360.929 1558753.285 1327346.827 1323090.14 1450860.213 1503762.292 1625050.299 1509821.15 4218038.787 2684240.745 7951840.508 2959895.989 4602090.294 3012907.399 3303970.502 4021503.431 6961422.253 2941407.039 4073108.556 4090766.11 3587725.25 3171609.729 3192358.888 4096783.219 4381928.933 4290184.62 1511864.799 1459844.577 4999316.184 4710917.873 7963877.128 4599118.834 4588133.773 3409791.179 9008099.141 8972910.184 4280777.049 4499909.978 5957174.23 2662542.75 8871427.304 2967092.911 3219363.34 4304818.452 3953201.903 2959878.268 2887844.469 2687058.721 1419698.48 1405436.794 1284608.038 945590.4713 1439331.888 1386448.028 1220401.708 1192989.327 2830276.395 2021962.762 2423222.646 2084933.407 3987109.574 4403238.412 4301591.251 6373077.524 3880565.896 6005163.049 4576387.733 6998012.87 3637690.668 4123939.092 4521689.392 5184428.72 3026651.142 1142491.69 1210778.687 4562157.586 5101874.354 6332780.013 2008126.966 4241117.823 7475419.932 7979409.429 4700682.208 4125056.753 7996959.194 4546871.48 7857354.971 5428900.129 4796126.733 4150777.384 6184884.541 2509555.867 2672832.01 1356454.933 1314706.441 1073322.769 3622002.833 - - - - - 152.0512 78.3 4 152.0555_112.4 0 0 0 0 7197902.31 7597406.491 493692.2754 2607750.761 5325006.78 9694497.197 10282322.27 17283229.22 14130795.71 8884240.853 1618688.05 9986734.027 5548373.859 780781.0153 4176252.992 3736202.921 12644482.23 11674726.03 2177064.968 2938737.191 9712080.781 11383734.47 2668794.181 16371215.37 10812119.32 9725230.029 4683596.621 4548484.628 14667151.2 11258169 6896453.787 21891032.65 29965859.55 8697359.962 4039651.051 5016079.244 3364198.016 19475625.93 18629097.25 12788368.85 13451719.27 13664923.24 698522.0168 688694.1291 336747.5354 0 1727535.324 1808248.078 2325226.739 2162849.475 5969861.112 3462500.103 3968277.477 4074566.712 4587270.813 13769297.33 2917750.804 3307824.431 7440973.558 4604902.7 5931847.493 3472913.422 5908692.092 7284778.533 12407589.66 8860772.235 5136565.666 7348272.145 2959281.389 2382971.704 13127124.77 16729521 5635874.322 6415366.427 8916806.662 10963356.85 6202431.795 7097460.881 25060399.22 25842708.48 6052825.797 34284227.92 10287925.87 4955984.748 8588282.041 16283975.78 8286154.625 9576092.349 12156299.54 12350498.66 2342781.794 2191669.546 1538054.484 198378.206 590565.5382 590759.2868 1221098.277 1078620.796 18438744.21 5889137.686 13868716.51 3742340.684 5150226.613 3921110.376 6302290.273 18851914.85 6354848.493 4739714.578 19938828.16 12350650.96 5676862.948 5730963.811 4095721.053 6586872.736 10054019.85 9320284.283 1049476.013 842302.251 10957478.91 7852296.181 7695429.268 13722839.09 6731323.821 11604622 30846275.74 13479179.83 14703926.16 11162674.63 18806978.33 4703075.885 29008546.07 7133297.448 8909604.822 6249883.869 11005132.81 6012759.415 8435288.882 8285426.916 695067.6747 650642.3066 324201.8748 324666.8365 895989.6114 780570.6713 1157561.799 1238411.61 12997524.32 1660780.015 2116901.341 2366345.574 9552214.177 11688692.1 4687132.988 11243333.84 10096585.45 16994010.37 9880039.033 12398445.97 11786410.32 8620984.688 7452509.518 13248312.39 8822433.581 1204614.473 1342128.411 11126103.39 16850513.58 13617819.16 3055130.661 15086851.6 21815585.99 24638845.51 9898868.822 5778214.666 11456779.53 12703620.83 30114204.83 13553641.08 7882713.285 16902760.64 6572860.249 8044688.362 8425672.351 1026362.151 970440.7864 335155.4364 980082.2131 C00242 Guanine;2-Amino-6-hydroxypurine M+H Unique InChIKey=UYTPUPDQBNUYGX-UHFFFAOYSA-N 152.0555 112.4 3 152.0561_34.1 4758383.623 2906310.304 3304971.034 3190545.154 5775193.992 4838019.479 1028352.117 699444.5005 2592653.167 5254299.994 1301909.022 7684123.179 8674769.171 1501109.299 3987391.449 1995362.358 1848544.639 1131293.903 2463290.555 3775469.085 2930672.546 1057983.337 1472524.375 971861.4746 3916432.021 3857376.184 7095082.079 4440015.129 2285288.478 317323.2522 2779108.064 2649980.706 2416542.201 3909704.471 2403388.971 1201579.481 3679548.566 6043484.946 7936531.498 1771838.97 1805840.78 2913749.903 1621769.63 2162514.593 4142792.891 3869015.407 2904482.082 2927473.332 2544480.015 3767572.096 5593694.509 4727040.341 4266246.767 4517860.577 2509226.073 2059322.553 5349985.443 1107461.927 0 6685177.651 586815.4701 669510.6592 2784653.938 3177380.575 1850031.484 1595394.17 985377.755 3065545.81 4534222.137 2441090.245 1670830.182 2248176.904 3563274.743 3629520.5 3510561.765 3858496.102 2562713.732 1302783.668 1527237.017 3674429.026 2623952.886 3481915.913 1996410.782 7119329.796 4481467.683 4553262.039 2286784.879 6894642.824 895795.967 4996683.641 4429275.142 809720.6293 4507022.544 4781879.122 3158711.376 2994369.371 2904450.154 2270539.508 2639057.134 2691189.509 2619689.97 2616829.049 2734698.023 7924052.838 5327269.456 1420515.147 3852782.108 2076628.885 1683808.973 2576511.269 4148219.16 1245546.902 2158620.309 1913617.521 2812960.304 5724218.088 2789292.78 910914.4736 2050897.52 2904719.058 2236452.623 2446607.018 1795094.099 3749688.112 7567897.54 3468558.427 2249324.349 2710712.773 2998480.181 6067335.889 2438488.757 3986469.724 10600796.96 2279231.402 3376361.763 3040824.159 7575550.607 3446030.747 2177888.011 2373895.974 3265458.253 3349489.689 2373948.122 2268681.498 2122545.561 3260226.21 3474902.552 3734789.694 3156545.689 3330084.422 3475758.006 1972061.318 2387935.003 5202505.868 3878384.34 1808826.435 4674904.733 3572897.443 1776073.505 2034782.952 3026101.154 3045667.046 1881525 0 1809299.335 3358016.284 1975177.878 3236699.873 3093426.73 3967080.755 1966791.23 2508442.487 2214916.189 2403343.02 2740816.262 7597243.096 1366970.584 2449905.807 4503037.52 3629086.61 3290738.958 3645712.202 1663140.296 6453225.757 4133828.046 3961587.634 3992390.375 3253038.428 3635823.894 2927437.162 5727992.369 C00242 Guanine;2-Amino-6-hydroxypurine M+H Unique InChIKey=UYTPUPDQBNUYGX-UHFFFAOYSA-N 152.0561 34.1 3 152.0706_33.5 31777371.17 0 16079116.09 16868960.55 67244200.89 66670428.32 0 0 483647133.5 1704526767 180765199.3 1459845106 1670591461 255444689.1 3401581.184 0 33686571.32 0 610428383.5 893551000.3 130008595.8 68516850.69 36962645.46 109490228.7 67386978.55 69549948.56 2017241724 624131118.8 211496508.2 636855993.8 532007019.9 12889448.11 88437089.01 619577860.3 0 232880882.2 200693100.4 1460413009 1688608467 0 0 200788706.9 8605686.432 4403404.046 57688344.9 68447894.65 16002198.35 15822498.48 0 0 34433847.67 30747420.41 132266158.2 130943422.2 15237607.12 215313180.7 1740472417 0 0 356329338.5 102602727.6 125264609.4 0 74125105.53 107672360.5 0 0 1154795085 883128919.6 0 36030487.96 164604218.1 117871938.4 124066994.5 31364119.71 0 4914028.067 295841513.2 915223690.9 7757130.535 39352373.25 841873641.9 182268136.3 1746182900 275567469.9 1982659160 171620728.3 1518286851 0 1134830700 1219325840 103506225.3 129711204.3 128385747.6 25730200.81 27103245.68 0 0 17075654.91 16775136.76 77586211.57 73543614.8 435766271.3 2279531289 981992.3713 0 135824075.1 0 381791310.9 569594496.5 1330635735 0 0 611216576.5 245675340.8 1252642657 0 181610738.6 794594368.5 3733856.869 81133638.3 80213209.77 250319287.5 0 875696387.4 48814688.52 20664685.32 26898858.09 0 0 614677469.9 787754103.1 1931097943 0 0 618715588.9 1608790190 1015423002 253477640.7 0 81243537.18 79041283.4 11864819.14 11577561.47 0 20032344.34 57693151.45 56851184.47 124162971.3 124661738.2 1436506468 30796868.27 18788883.51 960739633.9 72286331.7 693636124.6 18058450.75 60823244.46 49914885.9 18807030.95 149397484.7 1036266112 227971890.1 84079452.67 23033565.15 509874535.9 817763220.8 118419133.5 117294078 1162473154 27723648.52 267751761.9 17618302.84 69450284.69 124100506.9 2698010465 109382708.6 162394890.8 1163178881 901622781.3 174997563.4 43825469.48 26017646.48 1025227154 158914159.7 117802644.5 120211924 55009086.67 54491943.25 19996942.01 97371232.53 C02709;C03005;C03522;C04350;C04353;C06804;C07301;C16571;C17755;C17756;C18623;C20634 N-(Acetyloxy)benzenamine;N-Methylanthranilate;N-Methylanthranilic acid;2-(Methylamino)benzoic acid;N-Methyl-4-aminobenzoate;(E)-4-Hydroxyphenylacetaldehyde-oxime;(Z)-4-Hydroxyphenylacetaldehyde oxime;(Z)-4-Hydroxyphenylacetaldehyde oxime;Acetaminophen;Paracetamol;(R)-Mandelamide;2-Amino-3-methylbenzoate;Dopamine quinone;2-Descarboxy-cyclo-dopa;Indoline-56-diol;56-Indolinediol;L-Phenylglycine;Phenylglycine;O-Methyl anthranilate M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=WVMBPWMAQDVZCM-UHFFFAOYSA-N;NA;NA;NA;NA;NA;InChIKey=WNAJXPYVTFYEST-UHFFFAOYSA-N;NA;InChIKey=VGSVNUGKHOVSPK-UHFFFAOYSA-N;NA;NA 152.0706 33.5 2;2;2;2;2;2;2;2;2;2;2;2 152.0739_70.9 2131068.665 1608573.118 1806859.379 1844556.918 8611115.021 8561457.357 1297816.546 1806670.87 2492636.669 3098850.2 3258728.863 0 2185144.014 3329625.939 1701086.83 3097097.868 2366239.377 1611420.167 2638498.534 1981698.832 3385481.081 4410658.25 3791580.244 2579643.553 8627570.465 8347060.667 0 2643453.874 2837493.203 2565160.747 2348290.517 2634054.421 2655121.427 2065799.203 2880910.236 2606973.49 2440977.46 2672208.471 0 2802875.2 2047294.933 3661063 3526489.811 3395972.568 8325086.627 8452902.178 1813427.269 1718303.125 1372435.495 2826999.038 7615542.566 8075776.349 3509828.281 3558114.98 2362374.746 1354439.193 1794850.054 1610023.477 1598606.793 1979785.855 1194838.591 2213373.058 4693731.577 2215510.654 2638426.512 1333789.828 1194324.35 2694135.262 1523425.293 1769658.298 1713978.143 2671090.009 3047458.074 2910293.09 2127308.57 2926138.02 1986490.687 1325970.493 1621811.662 2042763.838 1050306.401 2107989.578 3308175.167 2513514.03 2838556.588 0 2370501.83 1658522.06 2851024.023 4708201.601 0 3735507.786 8787470.637 9185719.294 6386626.938 6579342.931 2442777.886 1422985.888 2377510.915 2345842.929 2664842.368 2566462.327 2542755.33 0 1546433.374 2152339.995 1249185.114 1708661.294 3595380.1 2864332.387 2324189.471 1763230.858 5864573.423 3682528.79 981461.2296 1773597.671 1558942.406 3981578.462 3429266.974 2867774.545 2418389.054 2421476.493 2966247.786 1446674.802 0 4264471.069 2274811.659 4335572.587 4910668.805 2845207.514 5821323.541 1940305.124 2677385.48 1545051.364 5687932.818 2697364.459 2460976.1 3819609.278 5269826.514 5810892.74 10052451.22 9664771.392 1967003.926 1910831.87 1057035.674 533268.8689 189052.3929 116106.2174 868400.8304 849397.1311 3619491.17 0 883573.6067 0 4340541.355 4326732.557 2756063.825 3312569.876 1052415.312 2012843.578 5916112.644 6509369.344 5052707.805 3836527.532 3602662.291 4575586.122 3102779.459 884979.5067 788471.93 5705957.514 5237580.564 3824268.049 1502467.021 4455384.762 6737245.169 5332071.518 5941725.53 2687723.671 5778573.175 5218358.434 5484614.755 3703218.119 2816143.766 4039723.326 4289064.499 5140267.221 5095137.655 137407.4114 162521.6569 521254.293 2071915.647 - - - - - 152.0739 70.9 4 152.0818_98.8 1116858.673 331231.4994 947633.6665 407856.3871 359631.7975 246247.8933 646424.9369 1186260.988 531914.2898 707178.0326 553678.7281 1088373.407 850257.5694 381210.1805 238292.5185 355971.143 1030884.003 257824.9651 157481.0511 572851.4901 502646.5173 563965.1673 416922.3842 757287.0196 224036.4521 230916.4676 712562.2173 703556.3355 474166.9609 1776150.277 185982.7729 441886.3689 476143.3785 544957.3026 610593.1742 1017029.937 580634.579 677855.1823 307625.987 658986.0195 761929.3341 662007.2349 799778.8227 799274.0553 632642.0688 542912.3737 281934.909 202907.7587 484434.2572 0 220029.6527 262983.2202 363086.481 223458.2239 1134240.683 917130.467 495675.2933 1217805.44 1125586.897 799384.9239 766626.5052 1331632.951 1280486.921 705167.5042 480397.0779 741183.0362 599152.0243 1005430.392 913189.5737 521996.5679 442762.8077 587614.2284 188524.1954 635645.0006 512036.1845 678709.0632 417716.7693 679261.8317 449365.8409 977678.8362 715479.303 627846.7448 811787.9226 442501.078 0 814589.8666 671988.5008 776586.0094 0 526975.5873 678178.8627 667027.653 664699.9292 397678.18 384178.7302 859123.1913 934174.2588 443002.1265 685821.3677 805467.8931 271581.9961 382732.79 834262.307 742583.6811 817138.4157 485182.5305 696027.0489 1001262.357 813556.4661 1651752.997 745851.985 359700.163 216112.019 748506.9375 1099227.545 683737.657 340881.4235 613797.2889 618795.2905 1112072.206 603407.486 247286.6549 552138.0374 709528.0424 643609.8895 741664.2347 509409.0439 438842.2558 1068852.706 0 381141.9095 637881.2097 309209.0202 458417.2298 541478.1508 509913.7811 713637.6718 470071.4893 748563.2775 1288798.757 212823.3862 548200.6228 483294.5579 581890.2322 1244557.875 380212.8933 642069.9708 488002.2119 440748.3617 507348.8751 613091.914 574338.0937 457836.3733 514964.4504 530297.9258 532047.0991 336085.846 382455.8852 739612.2315 490629.4041 470552.5243 382876.9825 1507551.437 269638.7124 1160725.381 558666.3247 601808.9526 500916.1477 443552.9597 413410.5035 599959.8142 320666.3492 537920.3657 505480.8593 718673.8505 424450.2025 566716.2974 348746.0079 2095959.262 510352.545 583725.7956 403489.2973 369478.6668 644217.5026 504750.6427 504653.8955 566939.1807 596267.1151 546743.0293 664117.6202 821928.7044 C19498 Phenicarbazide M+H Unique NA 152.0818 98.8 3 152.0819_11.6 118668.247 213656.1192 206142.4104 219526.2256 205426.449 250468.4687 191558.2398 211677.6243 336002.9985 4194244.324 344983.6052 1195217.505 2733007.076 249913.4386 213674.1782 213079.1439 266489.1341 228594.8416 259748.307 1814925.316 274281.5009 225514.5159 288308.3554 268852.3554 286621.7771 315695.2512 2696512.703 190441.0931 282090.7837 249971.5019 1052495.9 223301.2533 254842.4169 181714.6847 267322.1364 241085.7623 230888.3412 2883251.076 4548421.201 239893.1791 246969.1273 273842.3687 263323.3136 229711.0739 244125.398 256840.7996 248870.5855 224387.311 232515.4847 532366.0105 610478.8051 588609.4966 588265.1742 601576.4188 580565.4971 618461.1168 6473926.64 555769.4485 577056.5539 606042.9331 596288.2079 597915.4738 605359.5298 340491.7671 358978.7333 431388.8399 390469.3119 418954.5287 423822.2148 496737.9189 343306.421 404486.1351 331548.2557 476006.0031 460896.541 315804.5792 422105.8444 427227.942 134526.9171 481142.6155 453540.7831 461524.3043 423501.2773 435868.2562 562433.7394 452852.5415 411226.6285 1718288.039 375469.92 1251228.055 427123.1132 398604.8349 428223.4126 406092.4352 337662.1952 373805.1576 408455.922 417842.7606 444611.7001 370764.2055 329687.6152 453492.4886 390084.4094 4911199.042 420404.7812 396283.5942 364805.2906 415539.7752 401614.7901 349820.9838 280910.981 434726.782 416939.4487 410282.5368 437120.6505 354802.9972 387930.8109 384658.6509 408741.2034 401618.1017 401324.4793 310070.1095 405046.2715 410316.388 359965.3051 407854.0812 398317.9777 374245.1758 387118.0141 391372.5947 353612.3181 1492265.837 2231546.588 377799.3678 388255.3408 391560.984 4004201.421 382057.2599 384547.8986 343892.9765 390485.4725 394006.7331 342786.1895 363534.3989 388562.5773 477553.7582 443748.5888 380749.6406 495816.7449 483306.9945 2537567.981 455913.4066 375993.1403 454651.4294 437557.0503 379364.5582 498829.5519 418073.1216 413060.3008 428584.0476 362742.3798 317299.9013 436874.3219 364424.8178 369721.3159 400476.2115 435783.0268 426722.0068 514303.3429 1904554.393 421329.1655 433011.6725 423912.591 412326.4271 413941.0681 3459141.992 440440.805 372597.934 292019.3223 1140678.17 419214.9671 372133.4645 412940.7638 1980016.704 519750.3029 484790.2043 429352.4145 389541.2564 352352.7749 412116.4941 419735.3394 C19498 Phenicarbazide M+H Unique NA 152.0819 11.6 3 152.1069_16.7 1743278.785 1639191.074 0 0 0 0 0 0 0 10013647.17 586726.5197 9060848.88 9619879.944 897968.5285 0 0 0 0 2804195.874 4635898.32 0 0 0 0 0 0 10521250.64 3459104.348 0 0 1767312.978 0 0 2846052.877 0 0 0 7536425.669 10691541.91 0 0 0 0 0 0 0 0 0 874197.5266 2363866.127 0 0 1402968.038 0 0 0 11851449.89 0 0 0 0 0 0 574179.3923 167153.1067 81407.43273 0 6952991.4 5130591.025 0 0 0 0 1907921.225 0 0 0 0 5220080.539 0 0 0 0 9527612.776 0 0 0 8365182.456 0 6290976.279 6665053.108 0 0 0 0 0 2742214.411 855136.0547 0 0 0 842500.3186 1378285.923 14730612.75 0 0 0 0 0 0 6536032.603 0 0 2907028.173 0 6648569.264 0 0 0 0 0 0 0 0 5187222.781 0 0 0 0 0 3028350.705 4466537.692 10164430.97 0 0 3023650.855 9142853.959 5969528.991 0 0 0 0 0 0 1402326.453 1020714.986 451823.8222 719590.3079 506523.3996 385855.7374 2563175.605 310958.7371 298219.9546 1754973.79 297545.5219 1245161.203 329484.7142 284720.2988 278189.9121 271986.6242 276107.4807 2007388.042 11696073.67 14983115.89 16426139.43 758797.5785 293365.1392 316492.1108 362811.2773 1930673.04 287286.4043 284998.0873 275532.0617 279753.1108 262100.1832 4172804.261 275870.3586 286641.2435 2060360.184 1529535.275 285111.4423 1255601.453 278593.4322 1706816.19 330430.0594 390534.7249 454293.2714 626141.5949 284063.1542 793042.3759 842560.4319 C02343;C02442;C03711;C07911;C08300;C10158;C11776;C16719 ()-Norephedrine;d-Norephedrine;Norephedrine;N-Methyltyramine;N-Methylphenylethanolamine;alpha-(Methylamino)methyl-benzyl alcohol;Phenylpropanolamine;(-)-Phenylpropanolamine;(RS)-(-)-alpha-(1-Aminoethyl)benzenemethanol;(-)-Norephedrine;D-Cathine;Cathine;()-Norpseudoephedrine;Mearsine;alpha-Methyl-m-tyramine;Gepefrine;(-)-Norephedrine;l-Phenylpropanolamine M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=AXVZFRBSCNEKPQ-UHFFFAOYSA-N;ZCTYHONEGJTYQV-UHFFFAOYSA-N;InChIKey=DLNKOYKMWOXYQA-VXNVDRBHSA-N;NA;NA;NA;NA 152.1069 16.7 3;3;3;3;3;3;3;3 152.1282_22 8266256.991 2217074.335 5898941.525 4356377.445 10355240.98 10509410.2 6454844.711 1335371.906 505184.8523 3413747.874 3722340.317 6757938.545 529590.7922 1242397.606 6367456.168 2708471.666 6937251.497 3307930.578 1096199.207 2659284.745 355049.0858 7409710.956 3224316.276 5986695.424 14454774.1 15661248.6 643064.7632 1294871.997 1260458.397 1379225.206 7002172.615 2934353.703 1634303.796 3200038.081 935711.6512 931629.78 7423053.759 842991.351 2696770.177 2356201.712 2125060.541 2625071.886 2378342.139 3824096.971 3173492.511 6712614.505 8884568.86 8518014.591 14038943.52 808594.8839 2867067.623 3148254.183 3042301.044 4900760.003 1999219.048 3128990.61 3788473.218 3332128.426 1839193.168 6625278.052 658021.4555 3289810.233 871900.8726 18043167.18 2219217.985 1759859.214 11560884 2120611.06 2458981.664 5528309.168 1535364.322 2609268.884 15878347.16 16778619.12 2184100.78 6718555.562 4503376.837 1931066.923 2978226.174 1928987.366 4664742.803 6772662.563 2885283.079 6093163.57 1998971.951 706417.9352 2183214.262 5204154.079 3953643.57 4257001.87 3886927.943 3955006.394 3783507.323 7910045.93 8535412.455 7784199.802 12191302.83 1110379.987 2084142.14 3268876.387 2690448.724 6457659.291 4705924.943 0 3819596.433 11736601.77 4460252.482 5302350.674 2904755.429 6032429.228 0 1838146.566 3639702.446 0 0 3426263.664 2455844.211 1736870.106 0 0 15536070.49 18619208.48 3698741.599 6569083.722 6198333.567 2249818.765 2480867.797 4998500.969 6752294.278 3181943.588 3567000.905 5981779.799 4555288.6 5480699.196 5253621.669 1724434.218 3456991.283 4225239.412 5191550.9 4072757.305 942334.5618 5958082.675 8641740.057 8950125.365 20169219.88 1712160.321 3044535.798 2908272.954 1863536.666 4529255.533 1672788.767 5545005.736 4433069.996 1044014.075 1729422.746 3719919.008 1229504.484 1214147.649 3112556.25 4609668.315 1061013.483 2335999.591 2036293.564 992482.4005 963947.3237 5193493.322 1093513.215 16478162.4 16767298.39 4426503.697 1870053.614 2825534.382 3387100.78 8163200.659 5663635.877 14437691.17 6063586.804 1046683.043 12086631.51 5697136.329 4664614.933 4731290.061 2010753.802 7720742.512 2740139.109 1909636.837 5894825.94 7171239.529 6676700.851 13538828.7 2890980.291 C20334 126-Hexanetriol M+NH4 Unique NA 152.1282 22 2 152.1475_49.5 1359453.997 3104649.339 3339562.799 4697302.477 0 2784943.739 0 0 1135355.379 0 0 2653339.068 0 0 0 0 0 0 0 0 0 0 0 1718773.016 0 0 10385070.89 0 0 0 0 4653290.321 0 2021782.326 5374294.615 14559607.49 0 0 0 0 0 0 0 0 0 0 424942.572 28890.12672 3473156.751 2334693.497 8086475.245 4284048.299 0 0 1887451.55 0 0 0 841531.2014 5226784.039 14775795.35 0 0 0 0 0 0 178452.1752 4263629.038 0 0 3099002.183 4299789.044 0 0 1063641.164 449513.6056 6453053.611 0 1687949.943 4108199.018 1873893.655 0 0 0 0 0 3265392.656 1265722.105 0 0 0 2739157.583 1818543.802 1316710.005 1491458.495 2124933.87 1346797.148 1433511.668 1341007.999 2071857.167 1225698.011 0 3695788.816 0 827291.2087 5093667.867 3246737.509 1719416.725 27969874.04 2423470.573 0 4116056.06 0 0 0 0 0 1208173.725 1815075.361 1829335.743 2373408.105 1418897.349 0 2706741.556 1786899.494 0 1602715.64 2303197.719 0 2539354.632 0 0 974971.6679 7549478.268 0 0 0 1222340.886 1403169.659 1305785.257 1444197.804 1666516.411 1156911.553 1348361.015 571363.6995 2357979.376 936128.377 3146424.591 0 0 0 572511.8331 0 3028294.405 0 0 0 3458622.563 0 0 6415176.222 0 9682269.919 0 1827900.316 0 0 0 976595.1505 0 1801383.486 0 0 4233814.418 5792239.393 1794641.27 0 0 0 9977128.908 0 1379991.032 5497011.653 1533275.767 363911.1305 209570.2087 792388.7957 1124239.83 6730016.586 3831460.762 - - - - - 152.1475 49.5 4 152.5404_161.1 0 883902.5705 617998.5725 1720801.715 0 0 0 0 0 0 492950.4837 814799.8887 719317.259 0 1397553.585 565858.9968 914761.8055 0 0 0 816374.9724 580138.3776 703960.7334 0 0 1688672.988 949751.0972 750540.5112 862896.5651 1117253.716 738500.2931 1150308.835 0 677077.3166 2128298.433 2247543.525 0 288980.625 0 675558.8551 1044636.368 810638.4554 390409.6707 900593.0244 0 1357384.261 1402419.37 1477710.825 1703841.254 872798.637 0 0 0 0 0 0 0 0 0 815658.1227 0 0 1200723.776 0 1337218.825 0 0 0 763141.457 1918136.829 0 1094843.369 0 0 554480.9308 0 0 0 713509.9171 1100947.111 1928037.707 0 0 1101510.018 303938.1154 1015945.856 0 1181865.026 0 1174006.497 901979.3137 644279.1147 0 0 587156.7003 0 869739.7521 704217.6566 0 743680.6174 0 0 969827.9832 0 0 833422.4682 943322.1554 0 1175826.142 0 993151.413 0 1075976.419 1529988.383 0 0 521566.9989 944014.7709 0 0 0 0 316997.899 0 0 0 0 0 0 0 764317.1532 0 497627.9361 0 1434435.602 766457.2216 652892.3494 0 0 2584010.21 0 0 959250.9495 1011393.316 989274.5829 1452521.781 1345091.184 1063566.118 0 0 945366.0987 0 0 0 938228.8881 1883448.579 1563235.831 1039071.637 0 447045.6209 533906.3421 1797318.645 1113672.984 688563.5176 1699446.798 402199.0912 685007.0465 0 0 1794357.92 355813.6812 0 0 1569328.333 0 577227.4955 618211.8526 425323.9821 0 695286.9938 818072.5358 619706.6978 425522.4337 2662710.314 1490302.339 0 0 792749.4122 290390.4256 392165.7405 0 - - - - - 152.5404 161.1 4 152.5565_106.3 0 0 0 0 1170138.845 779078.5034 0 0 1012591.551 837352.337 956429.9976 841581.0966 1229597.393 964151.1459 0 4720569.103 1122359.839 0 521491.9837 313490.0724 255002.3182 970299.756 1475204.239 0 1530142.172 1585260.06 935483.3228 542409.51 629402.0532 0 0 0 1110741.558 928516.0838 1353436.885 593440.9228 1956159.995 1088108.591 1058611.27 377950.8044 1691619.823 824144.596 878090.6145 640520.9811 602073.4566 905895.5919 0 0 0 0 0 0 0 0 1506391.916 0 633112.7414 0 0 303231.9121 0 0 1626969.801 0 0 0 1126198.663 726931.3286 563470.3926 1530426.781 1251297.727 1775828.342 0 0 363275.0364 896657.3958 3192095.954 400457.6911 632395.4646 1887466.918 0 1231772.874 1337085.149 381753.6705 844192.1258 1974351.829 1399859.814 0 1162965.571 962425.0285 1082472.19 806466.3103 1031003.899 946637.3245 0 0 0 0 0 0 251130.3286 143206.0789 1702739.307 739626.9246 1045220.139 642439.458 1397340.141 917356.3989 1710179.006 2192680.149 0 1157074.64 1321693.831 339494.2455 523699.4975 701171.6938 1566148.606 621196.1339 909199.8102 1412822.18 352750.8281 584933 1126220.451 698076.5071 1522272.219 1263278.178 1101459.83 536081.5525 3294855.285 1559543.099 1176176.014 656548.7649 1369767.775 560677.7775 4046382.572 771616.1892 183623.6005 673039.8568 564846.5553 1205858.061 598763.6616 490887.8151 0 0 0 0 864386.6892 0 294195.4127 329112.8078 835067.2666 247064.6727 1433478.434 294239.3576 758112.1923 954215.494 1025131.025 1051125.184 438835.6146 1983358.99 1048257.553 1412937.382 1122112.846 2120320.959 0 743830.7101 280505.2165 191875.0464 141246.5964 1470881.898 910227.268 725648.4372 158136.5866 1484252.054 2150884.477 2479829.839 1398944.42 498546.7151 1769995.046 258213.6421 4033506.177 1601421.549 341150.6763 2216397.515 1241716.736 1129776.834 582434.1711 199536.4587 1347592.244 0 356084.6643 - - - - - 152.5565 106.3 4 152.5844_106.7 3993176.601 2194032.899 1751205.478 1776154.478 1671384.568 1600601.899 0 16439.4672 270231.4922 178452.6652 587817.6013 1217055.654 2909821.5 630588.3898 150555.0549 814168.2766 256872.9159 0 202660.4665 151638.408 378575.3069 962551.8556 346109.6965 220006.214 1237115.097 1351290.742 785133.6931 937239.6127 914166.0054 138123.8759 336214.8423 62888.78481 67452.69804 165943.5083 483969.04 923218.6331 707491.9135 1329232.972 0 581591.7946 743635.3991 1506531.144 333561.9594 425853.4461 1037085.309 1269303.779 1545682.254 1594227.33 1701351.616 1174342.447 2032401.177 1967967.754 409215.6893 567518.1631 437138.4349 244118.6082 356828.1289 318402.2523 782954.5354 1296630.455 284531.8157 1015589.155 1506186.293 961541.9621 775091.0226 152610.9112 0 779604.179 755991.2552 596512.3014 444885.0459 0 240114.7209 288550.0048 574769.1849 682957.4657 333278.0088 300372.0122 237652.9427 880844.8852 341256.5579 344608.1579 1133124.607 1132611.607 602047.7269 5140706.75 437334.9295 263609.4992 453909.4932 907771.4781 355019.2598 467568.3515 994603.4132 918266.5254 1276073.146 1427772.532 812191.8047 626009.9391 1071237.814 1057123.286 447862.0645 318526.9867 791039.1006 354037.207 1456307.05 384493.1999 690513.2984 385922.5021 484857.9539 719092.1857 872081.6565 501721.9311 830395.24 764245.1635 446733.8328 0 327515.2623 458749.8135 525727.9459 614856.4606 340095.3589 599564.4923 549090.2155 415864.7067 1210570.85 0 573792.7635 751327.7605 4972202.697 3298210.388 0 532776.4862 924737.6883 0 1436050.773 352437.0148 493487.4501 483608.9361 593289.8778 761548.5018 787099.2367 560125.592 757178.2816 835330.0234 634944.0847 514761.808 808663.4673 739383.5324 237986.4382 494897.5038 1038403.539 0 0 1070783.428 534450.0765 355441.8326 610675.2784 560272.6377 393152.8522 448573.7195 1223881.423 2136855.505 2039210.174 882745.655 0 929434.6034 321716.0403 544427.9978 411583.786 512293.788 1213731.867 552889.8121 481436.937 965669.674 1891062.522 0 1188742.064 382201.8937 1930715.545 588803.9476 869597.7715 499387.0733 574609.5321 471765.2076 536695.6314 440891.9633 485111.4614 803528.287 757339.83 555692.7399 3793031.907 - - - - - 152.5844 106.7 4 152.9472_16 817832.3328 389855.3362 345910.5338 412818.5884 420394.7391 365919.1365 402586.1752 351923.1363 368511.8115 332434.756 407475.1961 349023.637 371603.5132 337003.7824 309386.515 359646.8343 308217.8666 342347.7921 345216.8353 263427.2911 355654.4152 351895.5612 241818.099 356823.4752 313489.646 377420.2091 357542.8967 331677.676 262087.4302 348934.7382 334711.5523 355884.2762 357945.2048 341612.3194 361242.0734 387380.164 320364.4843 376845.2481 333050.2565 245828.4213 318864.5233 342505.217 264465.8839 341139.2215 359814.96 286230.8547 376223.9856 438767.5633 393643.0001 516492.3631 444901.963 529281.8471 419778.5639 389280.8765 323765.9135 367394.253 440147.9806 387407.2481 330179.9764 440978.275 291646.7876 498514.6827 396537.4367 624344.7179 325492.0921 308772.8188 480143.9724 416902.7858 271311.4368 277500.7661 286237.9249 289436.567 376792.3933 319427.8409 368440.1291 264312.6594 312152.9766 358407.4465 303300.4002 222421.6844 261659.5813 304528.3005 250573.9043 292276.2453 384426.2214 379159.2156 304945.7358 329954.2258 280843.2988 404972.0693 421625.753 311338.9524 348063.8484 353406.3586 379122.6074 385065.8482 407291.606 437111.3327 393134.1735 600687.2346 413293.1391 370947.5518 358079.4884 315378.6553 290464.7107 338306.0283 453216.7082 458523.0069 365987.3963 417003.7842 324013.0457 300632.5129 387668.211 317494.3848 329523.5369 343939.5271 280954.2607 356686.5511 389716.5324 323995.0866 476308.6653 450006.4578 365566.2185 440643.1248 424887.8287 303569.1946 377572.2452 274370.8979 305457.8522 244421.5171 304457.555 381767.2939 347028.9841 394539.4115 378248.2946 447262.4059 360120.9213 353831.3004 311946.2533 417246.6011 383502.1921 418854.0634 355099.262 410301.5961 325464.2885 385961.9034 338894.3552 325143.0402 387079.3482 358620.8962 241899.8202 327344.7491 337171.0925 343153.811 358774.4913 356502.1394 370771.5035 525831.4276 320380.5202 336146.2329 339123.9452 399592.804 354737.6682 336586.6817 261725.3685 354789.045 368037.2957 411609.0825 350103.055 585601.3482 344631.4284 329357.5413 340224.7996 341122.8228 373736.9067 362697.8573 389336.1801 486889.9727 560268.8518 350123.9268 351978.3073 353484.289 418685.6981 287495.1027 290054.3083 364781.2926 437333.3268 354036.0542 400281.0387 312135.0829 330873.1562 C18586 Calcium formate;Formic acid calcium salt M+Na Multiple NA 152.9472 16 4 152.9472_169.5 388623.8812 3173691.113 2245217.032 1742190.161 1754948.322 1141779.665 0 4046149.872 1767867.36 1616679.242 504158.6414 3348551.61 2512211.783 1115954.977 3368412.801 1500148.766 1664771.595 704474.1309 1863798.55 2420206.447 1448850.082 1780808.424 1401048.82 1973744.259 1406276.382 1751031.106 1783887.347 2777901.372 2607139.7 2025047.046 2504074.167 2032920.347 2018947.936 2166707.735 2178123.806 2189053.572 1549237.483 2076031.747 2364484.808 1880448.66 2158401.683 2038750.391 2146044.53 2121656.298 1734480.761 1630080.698 2256460.78 2316972.911 2677510.948 1649451.995 1503130.364 1887586.404 2077580.712 2043302.061 1973144.005 1834274.937 2077725.285 2404644.912 2079547.958 2276319.932 1721813.901 1887110.257 1023878.04 1947070.156 2294699.72 1918534.638 2072571.217 2481014.088 2317871.325 2656059.867 1873626.068 1982482.226 1603372.475 1540223.144 2107221.256 1465700.464 3456273.946 991782.3543 3189089.362 2500774.995 2274088.341 1641711.591 2022264.141 2979181.09 1665457.901 2522516.202 1966749.475 1697455.356 1391424.18 1542406.761 2383178.493 2059755.395 1375494.639 1629992.637 2738638.206 2229954.203 1564935.781 929046.0406 1545517.786 3050501.947 2809818.385 3086823.313 1951925.295 1802919.379 2574567.394 1391590.466 753466.9435 2723005.232 1681825.074 2266502.254 1739722.794 1352332.371 1757481.674 2177662.943 1786679.946 2705997.505 1199560.064 2295330.95 2269551.776 2663207.175 1696307.647 2871495.695 2832257.998 2824414.607 3530829.251 689114.3168 1788115.056 2284492.205 1277876.724 2618875.114 1860889.094 2869787.86 1833568.189 2986574.436 2650547.631 1069998.407 2454644.216 1835568.977 2413632.517 2528550.297 2148304.223 1588254.976 0 2584171.074 3100502.45 2595042.06 2735274.112 985408.3848 2420980.889 2705473.506 2135017.089 1865690.587 942056.6423 1669266.816 1317270.926 2161565.958 2361152.955 1551456.558 1572027.157 2186653.696 1922830.52 2080543.658 1890190.019 1897363.887 1955721.755 2106131.749 1847697.979 2287156.26 2839185.611 1982493.159 1797578.626 1736014.533 1221305.045 1830578.755 1949234.476 2519167.645 2021641.042 2143014.92 5262389.79 1986141.102 2024761.269 2250353.782 2150478.614 1530920.023 1796854.342 1877264.603 1942792.989 870880.856 1413601.741 2057565.668 2597402.543 C18586 Calcium formate;Formic acid calcium salt M+Na Multiple NA 152.9472 169.5 4 152.9831_123.7 1515201.945 2557599.01 1021928.25 2224328.898 1356196.451 1220525.127 1438031.587 2163329.737 2415282.419 2397228.65 3471534.791 1926456.033 2324952.982 2266457.427 5439572.589 2960989.027 3652461.445 1642838.792 3469974.635 2051602.257 1996597.577 2466990.974 1207383.9 3056700.027 1432696.007 1305108.388 3031970.154 1753294.453 3052403.648 2569294.226 3697367.31 1981389.306 1958993.175 1915960.687 2658381.598 2438040.458 2354536.431 1833974.62 3404808.387 1667160.774 1927916.109 2461006.23 4942696.039 2151177.942 3043164.433 1700792.837 2277159.423 2102310.018 2465009.403 1428673.811 1179571.308 1141431.543 1781196.388 2453903.201 2616949.526 3033332.804 2494746.183 1992553.422 2581993.605 1630580.96 2802635.751 3068061.987 2264858.842 6471775.067 2626943.396 2018366.957 3056937.212 2241868.506 2874760.897 2429095.018 2768374.897 2480393.236 2543652.63 2685940.955 2621525.592 2719055.819 2373987.046 3575031.095 3268065.651 2106346.578 2996529.098 2169666.544 2039871.08 2994023.61 3409745.009 2598880.585 3630144.172 3545136.511 2857251.026 2616127.05 2348592.176 2253000.244 1939926.803 2575538.191 1160662.022 1201505.932 1521093.038 1029791.554 926358.1692 1059820.28 2372650.403 2115614.968 2416812.775 3736435.975 1590813.334 2407722.771 2671611.277 3832281.271 5391929.959 2489709.024 2678982.357 2193022.794 2530140.774 1711797.986 4835786.578 3603608.091 2749298.847 1267579.079 3424703.499 2252468.647 2523395.007 2456359.009 2856929.781 2711855.845 2377111.927 2192131.792 3091563.317 1794054.043 2202814.561 2568296.51 2861508.894 2379777.392 4001915.532 3214726.622 2321012.732 2292343.992 4969212.007 2459033.044 1698439.125 2544893.562 1449207.415 1652567.77 956648.1282 1405251.767 1033061.761 561854.2087 348535.7828 422398.1393 2305499.466 2408955.095 2871641.18 4234832.934 4244024.008 4053731.218 2870378.885 2710423.242 3027109.386 2817671.645 3004459.369 3011223.016 2918806.266 2934212.493 1631987.789 1905059.972 2182105.378 2245819.949 4740628.44 2132823.287 2510126.311 3080698.045 3853074.652 1999782.167 2961210.72 2131778.455 2015346.549 2381082.81 1987876.38 2698901.907 2698936.398 2708326.848 1532031.759 2910921.233 2540974.727 2987361.389 5259661.431 2460670.291 3346029.469 1030165.73 1276596.376 671214.99 1090072.385 - - - - - 152.9831 123.7 4 152.9869_191.2 143746.8985 0 729593.8885 0 6764273.729 6813507.448 329567.3083 988860.1621 1668032.764 2909786.69 3091004.855 1736423.724 1613455.437 3060837.087 908356.5186 3492714.564 1644227.058 669568.6712 1397433.227 1188423.84 2668682.084 4483046.659 2646452.004 1584593.562 6989356.25 7268239.783 1023636.154 2232929.238 2806365.182 1795776.908 1944317.617 1924241.95 2233536.309 1515396.393 2437458.024 2305676.395 1882866.816 2029563.545 1069584.099 2197548.014 1445061.425 3648044.123 3904576.851 3487939.395 7469246.175 7519030.167 297285.5979 322390.9887 0 1058969.349 4552879.229 4355333.072 1474442.98 1462365.83 2273702.751 1575311.074 1695994.65 1410073.095 1453132.882 1799513.074 1267754.048 1662595.38 5385374.457 1361637.504 2032112.421 1199743.435 804550.4288 2514663.375 1365588.577 1333163.174 1123528.221 2052891.25 1360971.728 1372781.364 2182141.998 3823785.952 1703800.612 894941.9414 1462095.311 1994852.25 1294166.425 1570055.5 3654731.408 3008465.646 2353616.18 1919922.375 1837495.379 1593013.506 2195050.24 5914232.172 1933061.31 3188036.597 9566596.778 8987291.865 4881577.278 4619758.173 826271.5639 207210.0548 335206.5992 396063.6775 659816.5627 657749.1629 2673261.357 434572.5231 1466521.427 1470635.815 1281599.946 1502452.583 3065759.697 3250705.477 2827754.542 1291838.289 6662292.84 3692193.028 1087264.846 1383038.615 1137547.276 3368341.695 3086525.061 2515305.496 542279.4869 401011.0519 2690316.191 1438626.108 2361829.002 4599656.176 1898305.709 3979642.282 6698799.894 3686628.933 6604490.206 1739198.539 2699088.303 1028298.753 6198947.905 2001165.898 1719469.304 2996692.796 4787785.675 4511173.504 6800860.631 6516465.822 464045.8497 395861.9918 185660.303 130943.8405 0 0 218984.3533 178219.6303 3102374.516 24804.12273 362517.6727 355772.2028 3359302.608 3692706.544 2715129.744 3590813.366 996949.7536 1878192.748 5303684.228 5698513.804 4790900.314 3495512.224 3002409.369 3636425.744 1951233.223 200698.8581 182462.0623 4780471.577 4467313.438 3495082.436 737930.223 3701556.361 5868223.114 5858259.955 4901926.999 2001144.361 5013811.5 4634731.524 5120934.009 3130520.784 2777529.08 4575464.798 4745935.111 4224778.401 3950731.548 0 0 208857.494 765649.6362 C02543;C02914;C11499;C11537;C14282;C16069;C17205 Glycerone sulfate;Dihydroxyacetone sulfate;(S)-2-O-Sulfolactate;(S)-3-Sulfolactate;(2S)-3-Sulfolactate;(2R)-3-Sulfolactate;(R)-3-Sulfolactate;2-Furylmercury chloride;3-Sulfolactate;(R)-2-O-Sulfolactate M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+2H;M+H-H2O;M+H-H2O Multiple NA;NA;InChIKey=CQQGIWJSICOUON-RUOZJJLTNA-N;NA;NA;NA;NA 152.9869 191.2 4;4;4;4;4;4;4 152.9913_191.3 7773108.146 6172564.768 6026549.429 6204285.034 3587526.751 3828663.658 0 0 0 118960.2187 249540.2082 0 0 0 0 0 0 0 0 0 346960.4292 525438.9935 26503.39211 66686.98731 3896225.354 4021416.567 0 0 0 0 0 0 239549.6346 0 0 44444.02115 197969.6589 0 0 0 58366.65001 0 0 0 2175252.472 3942255.9 6906562.887 6775750.517 7360935.145 2988788.861 9326723.124 9429481.51 213831.4689 582069.0806 0 0 0 0 267195.7314 0 669891.0701 0 1132309.902 1640913.785 0 0 0 0 0 975450.3122 0 592181.5833 21732.5165 0 280830.1642 397028.717 0 0 0 0 0 0 0 0 499389.429 0 236745.7266 204754.7981 363276.6965 508461.2749 0 286738.9009 2818427.396 2111560.866 5274528.349 6724012.975 2561273.425 5249667.247 10492461.07 10555986.46 187951.5879 181974.0388 1339919.754 0 468686.4847 130291.8745 285669.0975 0 679672.732 678016.2341 942525.8318 0 677637.9082 363792.1736 0 0 548702.8174 783730.2513 677044.7908 645673.8453 175801.2248 0 577347.3757 247477.709 815429.0793 1260433.891 403446.829 663600.7973 1001936.421 759901.4154 503792.2797 613154.0907 893869.461 0 2192036.583 0 323679.4591 457051.9465 1610443.106 976238.7367 4907393.779 3057917.152 5047826.723 4108689.244 2151891.731 1652117.537 3227316.124 3510352.238 638602.5942 587925.4931 1235964.733 1565390.732 606365.1747 0 1006787.55 986277.6658 804708.7769 715265.184 731685.4058 823587.1285 1511716.758 1614593.237 1260143.857 1106723.079 1065718.381 1228173.69 804924.4622 675840.334 637954.3609 931863.0397 842232.8413 639592.8394 0 976256.7754 1389774.734 1626646.656 1232910.996 848312.5299 1406075.457 1379146.581 1368449.202 1045999.187 0 934352.1329 819056.3241 1308873.904 1841448.507 3244964.646 3202833.486 2707353.225 18136883.66 - - - - - 152.9913 191.3 4 152.9949_284.8 31164265.9 21189613.28 16326105.67 1500332.926 21526036.1 0 9869206.412 15586169.2 14979170.49 0 8689734.073 7581581.111 6346697.696 9043843.979 17722940.18 21926159.52 29940543.38 14336540.99 2058643.686 4519399.932 6634012.943 0 14459508.39 27842754.33 0 13586470.44 8639876.883 1765485.286 14611839.82 12701632.56 15755262.57 12250471.71 14651281.28 0 0 1004719.338 9906171.781 6129890.894 12210595.18 4042247.615 0 31981346.18 0 20842315.32 30861888.04 1886647.109 706767.5494 7913883.279 12039172.81 2921403.109 2965117.501 16658880.4 18204466.89 4503602.211 14215740.16 4190181.129 18335259.56 14459959.53 4441655.855 3913801.744 4226190.864 23751735.23 11025419.03 22415786.81 5951554.428 3647288.101 16558834.63 11704036.94 5544374.876 42307272.72 5152676.695 21994129.81 4287710.089 2489487.14 3942583.186 3152641.943 19708326.29 4411373.911 5387299.317 6425784.387 8444403.568 38790049.8 15179830.13 4138117.798 18904628.83 29120645.8 5722330.609 4253398.77 2023276.807 8811232.954 4628090.624 2583333.483 4327688.554 11445996.14 3355434.843 2963574.613 4095363.798 1543393.011 9372506.912 3389422.278 3408213.286 3714015.73 39151372.12 4034994.237 4323698.908 28798997.27 40597584.21 38371984.37 15365766.6 2785434.037 6372789.946 1408560.926 30954413.75 4911564.092 5711563.285 6198580.668 4510048.544 3918276 12074707.64 4922659.313 4111170.095 5229987.322 5000100.513 11892029.28 10212726.11 3422278.485 5385794.361 16893182.16 16318031.66 5003342.562 1780212.378 9478973.192 7796703.396 7590097.995 15691871.31 4333755.475 4367443.767 20468108.43 4626186.87 22259061.31 11233249.92 14459689.22 9344311.234 4229203.305 4672596.773 6876469.349 1781178.292 3957854.911 7004643.038 4834082.974 44045924.75 7412746.547 4824036.678 15762634.38 12706378.06 5595784.007 33445823.42 18341432.17 13647389.89 15354332.94 6608316.128 6546878.457 1628919.476 15313452.06 5150784.157 13312643.48 5873357.4 5704636.523 5445486.059 5485585.664 20852200.44 6019351.904 6337340.119 5055634.017 3980540.035 6851939.716 22958017.37 5375402.097 9403182.838 6067749.954 24845527.77 5223230.704 7446370.361 6431551.689 23766995.95 11279183.52 4258966.729 5246632.452 2858116.168 20293612.13 3629982.319 C06368 3-(Hydrohydroxyphosphoryl)pyruvate;(Hydroxyphosphinyl)pyruvate M+H Unique NA 152.9949 284.8 3 152.995_11 1845591.988 1137778.74 1055811.028 716520.9438 779341.9268 677790.6192 462063.7732 540466.694 455684.5265 499209.1638 512949.0653 343267.8827 420607.5645 431878.6843 375842.5442 393459.3918 351462.5753 343908.8597 259487.5343 353231.3945 321264.1912 330954.1222 459625.3269 354248.0068 424802.6584 362692.686 284567.653 256636.1888 231298.2188 334631.4535 382813.3322 283818.0676 388927.05 245212.2682 233783.6663 185001.4451 226222.4604 256398.3738 425946.7919 237481.9703 394021.7212 297606.8429 266676.2882 313277.1654 264384.4633 255585.1214 190823.0437 185883.2332 347957.3322 512930.1041 342921.3889 234117.3033 484583.3278 644858.4552 629128.3058 478247.7027 275905.3837 373580.9914 392006.9956 426150.4925 255677.48 406082.4616 736773.9799 1161486.681 741524.866 466427.7751 434782.9565 223244.6219 232400.0031 427194.3285 234677.5241 509116.4721 378287.2464 449655.7881 156583.0013 316201.3181 343341.0549 311573.0011 148051.7901 374003.322 290227.3203 698756.2326 544077.9848 182559.6637 241134.3861 265310.4812 395269.0664 402382.0729 213868.7494 412969.6478 485945.5771 360002.4632 375067.8083 483018.5729 540303.6549 238522.4645 259938.0897 148090.0006 166478.3749 246365.1743 253698.956 407246.7638 337015.9241 422921.7112 226672.527 362529.3044 480971.8846 568856.9313 339761.2427 346701.1452 623185.965 442663.018 239291.7869 567570.0838 440294.482 672915.357 465300.8825 398140.8543 287710.6591 482281.7468 273590.8443 213624.5372 164892.6658 398169.787 201368.9088 626372.5073 129479.6994 220327.7176 659249.9171 245822.6862 616674.135 441878.5473 366844.2219 730704.4785 571512.1641 612895.7875 560129.7771 444499.5869 672608.2759 632826.4719 433537.3816 478543.5105 377255.3908 483693.8598 278037.9317 314738.0148 399064.5691 216490.7233 273170.3306 217701.8694 284775.6814 413596.969 240768.1129 205141.1341 289446.3749 751608.2219 223195.3304 278420.8858 569066.1771 392741.5745 276019.5687 470656.8356 586677.8652 321218.9997 299507.0069 271689.8906 232716.0212 492188.848 322250.842 605083.2261 747588.4348 817640.7189 453331.3569 615354.2863 657725.4543 649352.3074 198435.1738 566319.1083 442084.6137 394057.5964 162313.249 466170.1821 561368.9716 468285.2897 399544.2912 608469.6989 609027.9087 432538.8879 352021.3543 210908.6254 262364.0657 C06368 3-(Hydrohydroxyphosphoryl)pyruvate;(Hydroxyphosphinyl)pyruvate M+H Unique NA 152.995 11 3 153.0022_153.5 251022.1368 1549157.427 1405814.635 1014707.433 686910.5374 0 0 920515.7563 1029291.372 0 1402364.317 0 1024506.52 952258.9441 282829.2113 1589667.92 614772.4196 677018.8916 1495208.268 1190014.291 0 0 1356687.504 1242693.457 731636.0266 0 1199059.057 983446.6664 0 917909.7021 1255238.363 1403428.804 535244.9214 1367681.25 1098579.772 1023421.863 1281438.235 1465469.225 574774.4374 835996.9186 857115.9439 1104442.413 907277.1449 0 0 0 1906786.687 1694889.756 2082944.786 612280.3227 953594.7531 1113937.079 1158719.512 794975.815 1539609.634 888508.8033 697618.0749 1192367.826 1154855.239 1754320.027 1437385.709 1814667.186 1354113.584 1328224.298 1469290.455 1234838.674 1173368.938 1079673.659 1248000.16 1391433.61 879893.9671 1198318.328 927115.7989 610503.9594 332054.2889 1631320.431 716030.4479 1168370.735 1173884.399 1073417.918 1110566.403 996528.507 1340334.05 0 1028590.077 706047.0762 1409483.562 1016240.463 1465831.907 1045682.265 709726.3555 228040.1268 953385.5837 1170222.357 1082454.036 1459892.337 1236039.454 1323925.716 1260953.859 1679993.679 545574.8724 800134.2866 1377624.042 588583.6428 946026.6089 804544.0299 1159132.828 1610723.108 696529.2501 814603.3921 880503.415 1239222.05 1414134.222 1391506.79 1047120.927 1134919.658 1405109.632 1108447.526 968317.8307 1183355.65 883505.5794 1023733 1191169.723 917937.3692 1770971.125 1166895.424 807021.3685 741475.6533 853835.8298 1661256.795 522680.8048 912069.7765 1091195.436 1170944.023 1194708.175 1264840.587 1026086.472 901838.2875 1334916.091 697106.7596 895340.9039 1237304.123 1695547.827 1607009.111 1121981.999 1405053.362 1690526.955 2387783.905 550114.6739 600932.848 1486231.057 492353.6134 1114305.424 1309687.688 1464006.297 998981.7422 1259787.294 1245781.838 1067483.73 905402.8463 1197781.705 1283454.458 1085306.864 937165.9104 0 1435004.843 1567563.37 478552.5908 560736.951 867268.6483 503136.7088 1284798.056 591846.4065 1325220.091 533785.6204 1569865.676 1143671.923 821713.6566 2156869.476 1158754.531 1111889.429 691066.7593 462963.963 1161209.801 923768.7939 1205502.638 903583.8216 1556221.338 1150871.54 1814219.804 1128082.469 C06678 4-Sulfobenzyl alcohol;4-(Hydroxymethyl)benzenesulfonate M+H-2H2O Unique NA 153.0022 153.5 4 153.0053_189.8 0 0 285921.3249 263358.9218 6506560.432 6736996.265 386269.4465 1471200.45 2044302.914 3182320.068 3167804.884 1965959.822 1908653.305 3065332.685 927167.796 2788523.38 1650712.395 636461.9928 1553098.251 1367508.987 2698791.88 3887417.932 3008141.981 1792876.222 5340969.716 5350682.6 1061147.079 1658019.378 1981410.654 1386266.588 1461991.335 1706229.008 1759198.987 1240060.596 1887514.901 1819008.036 1702630.375 1691820.135 990174.0757 1827367.197 1152843.1 2186350.39 2101890.717 1844085.52 3978991.328 4185920.862 74612.58436 126198.9019 0 1370794.86 6864298.438 6744543.814 2045151.272 2095276.302 2348839.666 1076807.347 1598508.916 1107556.146 1598596.934 1740794.338 750399.351 1775098.827 5284372.979 1215527.672 1526117.144 616935.9664 543607.567 1766299.634 797822.6738 997700.6143 995233.4002 1568941.988 982737.4174 876401.9661 1325731.248 2317681.009 1043694.807 205615.3551 713727.0885 974711.5806 590408.0392 848049.8323 1956267.732 1548179.629 1362541.249 988534.5644 1206222.539 875820.7732 1301372.211 3014848.402 1155437.032 1691655.656 4661296.592 4443750.388 3481215.705 3245130.456 524290.4628 0 604882.3041 807469.4465 745380.9416 886864.8073 2736624.838 141814.9707 1553215.957 1694730.645 1037597.277 1465311.711 2595600.108 2193165.756 1654294.84 1098962.005 3742383.37 1943843.513 469455.4128 861018.2446 714499.8311 2709323.283 2453074.685 2032560.812 394047.7284 375404.9159 2566330.222 1324428.335 2963771.476 3021858.488 1533602.796 2768553.883 3826544.387 2660205.355 3545868.082 915550.1451 1979428.637 746877.3831 5057244.22 1421210.263 1244877.804 2096405.085 3614746.902 3605821.394 4710628.836 3808845.353 205894.6568 268268.5272 0 400096.4357 0 0 261166.4595 386741.3547 2734208.25 0 438183.8262 426371.6271 2991005.686 2862716.365 1715849.546 2167337.755 725560.8319 1222889.195 3436321.496 3489006.118 2420981.435 2052261.43 1578239.3 2584707.354 1482616.363 274476.2129 178620.0994 2482918.119 2474430.525 2121496.729 859225.8326 2190574.254 3291385.612 5124259.558 3308134.161 1994236.868 4529867.362 3856172.781 3334946.311 2589532.129 2216868.622 2653178.186 2661815.709 2950393.025 2743751.454 0 0 422220.6646 516375.6855 C01119;C04371;C06484 Oxidized dithiothreitol;3-Mercapto-2-mercaptomethylpropanoate;45-cis-Dihydroxy-12-dithiacyclohexane;Oxidized dithioerythritol M+H;M+H;M+H Multiple InChIKey=YPGMOWHXEQDBBV-IMJSIDKUSA-N;InChIKey=KRHAHEQEKNJCSD-UHFFFAOYSA-N;NA 153.0053 189.8 2;2;2 153.0106_123.4 645115.3067 1323232.006 420799.7199 951765.108 2251580.887 2165897.632 1702234.187 1790677.742 1813862.414 2526507.89 1526823.313 1818687.229 2251884.717 1859542.202 1905206.533 3350462.306 1861849.411 316013.7607 1660400.594 1838952.419 1250468.984 2158497.999 1710024.623 1388993.579 2724759.465 1933726.553 1567451.972 2153711.25 2548315.526 2668925.281 2137354.542 1565200.13 2381766.91 1414233.308 1699735.73 2441218.205 2534993.418 1170393.993 1997026.12 1944762.907 2288625.194 2893206.263 3029796.458 2763956.413 2145226.875 2607722.528 651172.2786 858329.0213 468605.3883 568279.5673 505462.13 1262602.502 1279710.821 981343.9657 2586719.851 1978062.638 1439170.329 2561652.11 1342208.813 1779652.321 2118019.589 1641013.764 3461286.965 3112563.299 1591378.898 2127216.859 2249279.429 1375763.288 2729147.022 2234323.027 1835306.895 1686489.003 1016781.795 881030.5622 1735707.678 2821190.458 1872646.333 1222835.055 1645277.438 2170785.926 2076518.698 1318850.558 2384004.331 2908387.461 2325694.259 2932637.879 2526894.241 1783331.868 1737457.779 2766447.214 1855850.842 1916971.571 1729182.335 1661427.195 835229.4894 300523.2755 497561.3491 437048.6121 613107.3215 251234.4278 810575.1413 592388.0491 2782492.781 1509661.737 2403210.228 1526624.51 2158436.017 2171411.004 2569011.872 1597185.076 2172506.298 1732220.752 3614549.963 2254488.006 1308923.723 1265564.09 1556827.746 2192837.813 2128596.403 1762091.338 848339.2434 770692.0502 894714.4536 1817449.727 2707407.039 3314519.532 1294033.682 2435744.031 3653330.118 3032228.998 3046216.418 1954128.545 2609656.399 1596170.23 2993176.528 1335575.199 1221499.736 1768517.49 2678641.4 2449274.508 1424932.341 1782066.471 666707.5283 419615.623 333730.1961 879490.8532 643117.1458 315676.4143 567585.1503 800975.1315 1563958.561 1331164.334 1030875.222 1502295.711 2346030.489 2431754.302 2236833.623 2337027.703 1960741.718 2119105.867 2877950.393 3144663.399 2616469.127 2868435.663 2557115.393 2576861.575 1754008.752 744946.5575 539983.9279 3214175.922 2430877.804 2102160.928 1119103.433 2580102.925 3025578.578 2497193.979 2877052.839 1748199.837 2142195.375 2391366.861 2250291.149 1916943.242 1765237.257 1630346.986 1792749.302 1638602.911 1565400.674 548020.6257 102598.6439 547710.982 191138.5629 C03077 4-Chlorophenylacetate;4-Chlorophenylacetic acid M+H-H2O Unique NA 153.0106 123.4 4 153.011_286.6 1072787.891 1364098.018 1241167.868 206755.3823 1277001.421 2058989.446 1409987.1 1226626.106 2642629.978 2364988.335 2302715.509 2703777.633 2622472.577 2250658.417 2309585.38 2356481.037 2162753.82 2785873.996 3059702.117 2751733.183 2635580.718 3232907.423 3038835.38 2158022.671 3152066.288 2520347.623 3020525.94 2213924.678 2928303.288 3050932.213 3093959.534 3439388.736 3031751.239 1766151.518 1828990.916 2353439.388 2079846.217 3160054.353 3333645.596 2795543.839 1829778.486 1967075.244 2545538.645 2778288.561 2587054.111 2153043.864 773471.5105 274367.0395 58786.19414 491411.5598 480749.9224 603808.4671 1220679.228 1933698.849 2973979.885 2168033.394 2274407.855 2888572.751 2767838.086 2748351.57 2721527.907 2400720.03 3006564.307 4772100.354 3086984.871 2137678.263 2759000.354 2871447.358 2296887.632 3392245.721 2254130.673 3262657.504 2246060.206 2116416.62 1527376.724 2245665.368 2941381.292 2252407.949 2251600.145 2479592.549 2356720.548 2732256.449 2585742.236 2383374.477 2123686.862 3328961.426 2337530.985 2222534.008 2393841.331 2593574.415 2231542.134 2439960.683 2027474.722 2241219.311 1037457.197 582944.9587 404509.4426 757068.6939 550465.899 483017.4538 908139.7611 1523613.336 3021523.977 2207565.355 2177709.437 2496144.779 3798606.262 3984164.231 2118904.559 2221577.337 3528675.816 3386195.815 2896646.524 2292447.621 2305124.212 2005706.964 2531890.924 2455543.615 2874005.802 1407479.244 2207357.752 2227526.077 1870788.431 1392054.522 2507426.264 1521669.165 2305283.321 2874289.152 2474441.075 1764206.069 2440895.198 2453825.883 1836012.569 2389556.806 2936337.521 2363015.317 2432861.614 2536881.806 2120141.359 2815511.528 2204542.29 2164239.305 1420769.026 948850.7375 838067.8265 994707.9594 487702.8175 610199.4312 1571827.432 1699552.076 4036285.078 2253691.764 2417947.591 2869068.182 3146939.079 2479107.959 2625656.37 3484519.483 2219953.923 2122603.288 2143736.118 2006325.922 1982663.32 1315507.134 2514893.758 1928832.639 2372608.271 2561820.897 2476529.415 3295258.084 2537530.164 2342405.213 1870454.773 1890838.771 2590893.318 2233085.58 2084735.046 2125746.905 3329570.851 2291881.216 1886631.024 2136761.634 3001293.208 2293690.236 3170188.345 1647264.383 2122246.607 960619.8418 225624.8875 1416897.029 1619052.627 C03077;C05571 4-Chlorophenylacetate;4-Chlorophenylacetic acid;Thiourocanic acid M+H-H2O;M+H-H2O Multiple NA;NA 153.011 286.6 4;4 153.0111_11.5 299962.6577 230142.8536 164413.2754 144924.7226 143889.6855 116960.5467 154706.8041 125585.2092 109312.7595 143231.7306 114986.4395 131843.4149 148682.2148 116346.2131 135052.4902 166263.3042 124301.0459 111063.9133 126652.7199 102391.025 106705.9008 128841.5409 142610.8537 106532.1425 135227.4602 111312.3125 156330.4867 117584.3316 121357.8184 106113.1355 129627.6941 96563.45864 125100.5278 80500.14896 83297.00276 116054.6773 70889.40224 137235.0104 101654.067 92926.4097 96099.61858 160396.2363 132543.7795 150559.3857 150360.6664 122670.8202 103272.9027 56083.84069 59797.46928 47973.56276 45442.12866 98879.3672 114845.494 102217.7587 134760.9738 162286.9095 112004.6305 142092.8714 160552.3818 164573.5282 171122.8781 181154.2062 161285.751 254767.5345 170473.5071 103528.3466 91746.33727 176886.0906 135554.2905 155923.5045 137238.2039 80187.2463 54972.69806 55363.61294 116314.0273 68419.5956 50188.38811 100233.0311 151306.832 148754.2189 182192.6973 87789.44588 160972.014 175316.3286 151299.6527 161322.7246 138592.2268 127291.592 113143.2732 146195.1443 94418.48637 190019.6101 91721.56856 117119.1899 124209.8617 122720.5083 57707.30739 90679.58334 82709.9254 41673.15146 110757.0323 38237.50053 138047.3214 77999.54319 159513.3478 70606.87796 147409.0066 189188.7988 163224.9892 141895.6644 181073.8146 191006.024 176192.232 196933.7832 137595.8182 138598.8713 150792.0469 104385.5321 155985.8437 150649.308 56749.99692 94420.5488 101545.417 144711.1991 123556.0934 160819.5592 113582.0542 133137.2773 111667.3698 121312.8078 105996.6268 154901.7184 112644.1176 173589.7275 206909.1161 127861.5457 101914.5543 103274.6702 76422.51602 185991.621 155812.056 110703.9904 26003.35759 165984.8946 112035.2135 83010.10191 80898.82822 124584.3699 124349.9018 122204.678 112547.5635 108680.2194 109714.4252 157334.5747 117261.9634 151694.185 85831.78207 181669.179 164050.3348 113845.3073 58180.67452 190920.5893 103877.1248 132589.1739 56964.83549 128193.0565 190576.8443 142939.2953 105740.9869 157169.4922 115322.9867 185999.518 111794.295 124379.1838 130392.6005 168213.4694 186367.0282 88549.48996 142727.9558 140875.5518 109497.9931 94608.31499 168587.7696 100867.0214 149754.7839 186056.3845 79049.81927 74364.70137 103342.8346 75592.42294 111433.5749 C03077;C05571 4-Chlorophenylacetate;4-Chlorophenylacetic acid;Thiourocanic acid M+H-H2O;M+H-H2O Multiple NA;NA 153.0111 11.5 4;4 153.0191_44.8 6822678.014 10691789.67 0 0 1674419.526 1882665.374 2075111.295 1678044.558 2900941.173 2457635.209 1941478.8 1612746.2 2054236.372 2387668.438 2964072.469 2008983.762 2996593.439 1980803.466 2330014.595 2036667.475 2926501.49 1794796.385 1625447.031 1664607.706 1834263.209 1936575.801 2745691.913 2547018.449 2393729.564 1878695.378 2280405.542 3079355.895 2383129.325 2605246.746 2553736.511 3658842.283 2710286.056 2460506.997 2329168.439 2217901.585 2381187.144 3157655.412 2179231.914 2646982.035 2437583.64 2375832.927 6989045.929 5744433.088 0 4599187.578 9719675.114 0 1721000.853 1638640.011 1471868.187 1035811.852 1527972.542 2371042.92 1747144.487 1935601.946 1341576.224 1712956.794 1598122.683 2199682.856 1627232.047 2040911.796 2151192.09 1651760.269 6243796.049 3449596.224 1641990.785 3089440.146 2458357.883 2240152.63 3683568.428 5847496.535 2818142.757 1805113.381 2323901.407 3472759.579 3281417.657 3934719.295 2824991.581 5801803.996 3015229.117 4675997.391 3065727.083 4031411.245 2152125.779 4066551.08 3157746.686 3190608.903 3114371.866 2985372.731 8884.498278 1623155.898 5141060.53 1766105.967 1151407.286 0 1185275.997 1090881.045 2896956.757 5447534.196 3431472.629 1229508.908 3215411.695 3328001.16 277367.7837 1754192.399 2715780.803 1404524.261 3978032.656 1651656.543 2410339.43 4434172.163 2805659.517 2289020.142 929108.6792 1921672.155 1331241.786 1411889.841 3321864.116 3658707.654 5237620.036 6271989.053 1839608.647 6482503.398 5266599.442 3206049.425 3325055.543 4254614.966 6962072.137 4702069.203 6641132.987 2991755.247 3436020.105 3043773.662 3546086.951 3869749.978 2262129.093 2065586.459 0 0 3139582.019 1272708.244 2607806.689 0 1978913.036 2161141.49 2011322.582 1421990.697 2233084.5 2895609.298 3259251.43 2160699.194 1389720.03 0 1350657.921 2015801.401 3547725.786 3003114.161 0 0 0 3612307.124 1043548.236 2254913.271 2160516.161 3205319.928 2493023.557 1778268.515 1657246.812 3729034.55 1906055.997 8974576.85 3325052.103 2211566.319 8970352.201 3201630.224 3288582.259 3377113.655 3246017.629 8678397.401 4889596.615 2474765.992 2864189.636 1744041.666 4024637.919 3009089.505 1324906.976 C01424;C04002;C04225;C11514;C11515;C16579 Gallate;Gallic acid;345-Trihydroxybenzoic acid;345-Trihydroxybenzoate;Pyrogallol-5-carboxylic acid;(Z)-But-1-ene-124-tricarboxylate;Homo-cis-aconitate;cis-Homoaconitate;(Z)-124-But-1-enetricarboxylic acid;(Z)-But-2-ene-123-tricarboxylate;cis-2-Methylaconitate;(E)-3-(Methoxycarbonyl)pent-2-enedioate;(E)-2-(Methoxycarbonylmethyl)butenedioate;trans-Homoaconitate;(E)-124-But-1-enetricarboxylic acid M+H-H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple InChIKey=LNTHITQWFMADLM-UHFFFAOYSA-N;NA;InChIKey=NUZLRKBHOBPTQV-ARJAWSKDSA-N;NA;NA;NA 153.0191 44.8 4;4;4;4;4;4 153.0254_44.6 3029269.22 6346599.905 1927043.515 822651.6242 2235098.952 2054536.72 8967976.966 5672380.446 18793434.36 13179536.53 9307270.109 5150415.369 5550241.421 13084358.19 16243336.41 10154103.28 9306608.109 9197918.645 13296607.75 9972540.705 17731620.6 6792358.712 2954657.512 6403275.476 6520907.026 8038298.32 17227645.32 14869548.88 12345042.43 9091554.09 11091528.8 22440882.82 13321727.04 14925264.77 15484422.73 13411664.16 15889042.07 14148846.5 13196164.48 11194306.01 11883134.1 19701270.39 11659047.05 15616783.22 13036833.14 11715943.48 3445881.946 3237792.484 4275556.208 2648310.057 2354781.17 2080486.559 7331161.169 7244090.19 6816412.788 4422761.824 4365107.248 11316110.52 9758233.081 9711125.772 4986778.231 7726132.843 7640448.501 9020087.037 7384376.592 8982900.405 9111792.57 5671819.729 26091198.02 14371256.51 5650628.01 13057782.98 9481743.875 9318796.304 15571388.26 23833994.88 12227317.13 7301001.827 7025904.391 13521212.81 14013827.71 17011227.42 11698656.53 23046521.26 12965579.87 21077206.02 12489256.92 17538339.86 9933893.084 16844531.27 13227265.06 15101014.98 12586629.46 12229505.91 2405119.973 2186792.156 3926841.514 798494.0676 0 234192.2834 6861402.119 6834724.146 6403804.64 17933821.53 14528766.53 7898827.422 14108363.97 12427454.78 5369861.175 10038728.92 12839336.38 7836082.903 15001226.62 8788199.379 11377445.74 15030562.75 11280954.32 10182552.92 7193350.945 9575101.118 6971602.801 7230007.595 13041277.62 13371079.69 18289915.34 21205682.32 9098070.646 19836279.43 16959479.89 14012781.57 12887821.67 15514854.32 23356643.14 17240767.91 20748922.75 11711208.81 13100641.12 13074427.78 13129232.59 13992060.9 9763258.184 9157399.385 173827.1474 460693.3447 1035605.79 3778666.193 3401591.863 3663423.543 8740481.09 9184222.955 6916530.783 7099864.707 9742949.493 11002649.86 12183354.73 9886426.912 9169135.724 4815058.938 6841391.587 9899967.569 13150985.36 12195815.01 0 0 0 13239214.14 7195597.354 9476692.989 9316960.268 12773533.55 10497707.19 8796673.163 8607739.674 14462623.76 8885174.279 29759272.53 12454632.53 9680066.973 28626172.68 12321943.43 12363811.68 13225583.47 12973777.98 28267247.18 17336423.61 10514831.05 11044979.19 4023555.832 3736853.328 4134930.126 5018694.488 C14415;C19000 Thiourea;IPSP 2M+H;M+2H Multiple InChIKey=UMGDCJDMYOKAJW-UHFFFAOYSA-N;NA 153.0254 44.6 4;4 153.0329_115.8 0 53211855.03 35603413.88 30986223.65 357796255.3 359953374.4 0 178169858.4 222659625.6 329245055.4 313037099 278684559.3 305689091.4 263587791.5 112076765.6 366814327.2 230643460.5 92872101.4 198344386.1 121035981.3 237035169.5 426455476.9 120507420.9 104071275.5 342472375.8 337796463.9 148439439.3 170620401 258307962.2 238311211.6 221669602.7 185211183.5 314424177 179750684.1 220928751.8 275341057.1 226530123 220931841.6 96623811.56 116960655.2 144531528.5 302548401.1 351283370.6 262604827.5 387048743.5 350730348.1 41390887.02 34607892.8 47872094.66 41158350.98 33747485.55 41093974.99 101033725.6 97323796.65 198653418 120595595.6 154665767.6 172899662.2 178857325 187156624.2 80002940.72 123090331.2 253277567.9 150799130.5 233831223 135897695 147603808 205819226.4 210121331.8 198009188.4 151218400.9 245020566.6 78107534.31 74622618.44 194326381.3 365327506.1 189091539.6 113190973 196277612.1 254259213.6 162380181.8 185778329.4 344164091 511955136.4 210444724.8 445645154 294871827.6 211440916.6 181838914.5 479434439.2 169711256 274341609 381913564.3 360145378 35824443.49 32298234.86 35465786.39 28075254.41 29302308.66 27633232.9 62103903.38 56609555.31 301727245.6 104294260.7 275773809.1 156049355.4 183055023.1 187050454 205064670.9 182898294.1 255000153.6 140191717.7 404056601.6 231813460.3 145980206.7 166845254.7 157326141.8 184106226.9 225504577.5 184215726.6 50148947.4 45952286.57 225553569.8 167053826.8 390207679.7 379166078.4 180805749.7 255276438.2 461883277.2 464274034.1 420027914 246973089.1 335398551.8 153604783.7 376245576.4 157771223.3 145739886.1 179833637.9 250599484.5 222407428.8 216912141.9 210952238.9 30306836.76 25780118.08 30510961.13 50063026.36 47909838.31 49572929.12 57146308.5 60317923.66 251205714.5 75482552.41 89424559.64 81941483.65 238833106.9 323958769 198349735.6 271886591.2 156103313.1 251949384.8 330783170.5 342865616.6 332662073.9 292690954.9 196697739.4 273441092.3 158149685.7 61557589.43 55427225.35 337002967.4 327394342.6 238085810.9 87156033.52 271851464.7 327596909.4 536229438 285963012.6 160445430.2 325425116.1 224867923.8 295593635.2 219915274.8 196194683.2 149610036.8 232142114.5 196974257.2 182885348.4 56304079.6 49852191.22 51304609.67 47513429.87 C16483;C16484 4-Fluorocyclohexadiene-ciscis-12-diol;1-Fluorocyclohexadiene-ciscis-12-diol M+Na;M+Na Multiple NA;NA 153.0329 115.8 4;4 153.0352_78.4 792203.3695 740189.5484 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2153472.761 0 0 0 0 0 0 0 0 0 0 0 0 0 2836713.746 3328284.877 0 2188206.561 1966020.452 0 0 0 0 0 0 0 0 420745.8489 534978.0612 552050.1578 0 0 1621853.279 0 0 0 0 3039342.468 1472191.817 2183103.918 3129377.45 0 0 0 836143.2165 2072022.579 1854871.951 0 1546554.209 0 0 0 2181081.505 0 0 1565764.523 0 0 2152708.177 0 0 3674939.646 0 0 0 0 0 0 0 0 0 0 0 0 0 572196.2715 1361065.974 684962.6678 0 0 0 0 4534165.243 0 0 0 0 0 3548769.681 0 0 0 0 1482725.424 0 0 0 0 0 0 0 2641730.741 0 0 0 0 0 0 0 0 0 0 0 0 0 2060222.403 0 0 0 1293017.237 711640.805 0 0 0 540560.9702 0 0 412212.2391 0 0 0 0 0 2008373.736 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 493925.2269 0 0 1709367.369 C01617;C05911;C12316 Taxifolin;Dihydroquercetin;()-Dihydroquercetin;()-Taxifolin;trans-Dihydroquercetin;Pentahydroxyflavanone;Dihydrotricetin;cis-Dihydroquercetin M+2H;M+2H;M+2H Multiple NA;NA;NA 153.0352 78.4 4;4;4 153.0396_112.7 0 3650306.616 2188478.589 1888211.577 27845025.45 27336422.45 0 14451166.46 16923690.31 29084388.44 24590702.86 20179073.96 22451942.83 19390085.46 8623887.783 29021758.36 18485273.17 7112692.301 14803331.87 10138254.24 18208443.23 33494865.91 0 0 26977250.18 27111846.34 0 15251934.04 19894336.62 0 13727534 13728917.17 25249444.05 14562733.96 19542801.47 21898977.39 18390469.83 16977280.44 8617422.143 11085521 10975699.77 25573826.17 29673395.18 21781215.83 30343064.24 28370887.34 2693020.607 2181059.938 3634473.336 0 2900008.427 2671886.33 8014771.428 8369565.234 20503925.03 10325881.51 12742279.93 15566132.88 0 0 6704477.501 10897849.27 20832965.83 12878469.86 20999584.18 11628935.43 13532541.67 17450269.01 18642358.15 17600263.11 13383718.49 22459819.39 7795584.626 7173853.227 16285450.94 33893421.87 17815169.67 10562722.53 17685184.37 25470756.73 14754106.28 18349455.95 30668794.71 0 19368450.7 37703608.74 25799748.85 19889157.45 16831450.28 0 15172269.35 23398803.12 0 31650377.8 3342048.167 2855827.681 5212527.435 3337556.274 2750935.93 2688926.244 5327924.449 5343100.206 26557317.09 9617889.423 21993455.44 13584650.65 14792616.19 15455874.02 16944210.73 15310082.53 0 11869307.73 34153856.71 19704684.91 11127860.69 14443226.79 12785974.06 16372122.29 19832120.42 15694732.82 4883733.048 4415069.943 17545128.86 14293612.36 28511376.5 30932683.55 14952096.74 21038857.23 41335834.66 35801262.27 33126844.38 20199112.33 26117122.45 13831559.01 28294591.74 14310548.3 13221070.47 15236297.54 19541586.61 18550310.58 18566136.89 17088564.86 2733869.29 2544299.929 3262145.72 3921899.474 3741318.241 3766617.522 4693197.738 4920356.773 21345177.19 6180963.185 7505819.121 6939970.282 17893329.8 25921050.57 16139948.73 21362794.57 13970773.04 21743500.66 26668808.82 32035957.82 28718114.19 22636397.57 16546741.53 23631307.35 14028955.36 4928858.038 4616122.218 27711551.47 28730343.44 18881863.13 7417170.038 23652020.75 29306943.84 35768702.62 24310109.33 14544462.18 23867315.75 19536361.06 24341851.91 18808441.5 14952560.76 12156771.97 18971411.94 18159993.66 16605563.73 4229907.466 3942947.465 4304210.047 3483154.322 C00385 Xanthine M+H Unique InChIKey=LRFVTYWOQMYALW-UHFFFAOYSA-N 153.0396 112.7 1 153.0407_44.8 3554199.159 19149606.69 4377886.189 4013161.806 35705972.15 33348175.74 23701755.96 25543758.29 18552229.47 26437967.98 29960248.2 27038738.4 27083745.08 21392393.72 20984720.44 22265316.34 40815686.62 22649903.97 30840403.01 19839019.65 17821557.08 50543146.45 15897157.47 25912102.78 29728511.24 31304947.35 17078090.63 21590737.41 21154656.43 29564101.71 21217516.68 19979243.28 45456074.94 19254103.14 19088185.4 18355675.68 52750492.22 29686431.46 14798704.64 18330402.43 24401464.51 30193886.84 22127038.27 15764416.77 26806876.74 27081077.6 3799685.251 3664046.601 16574125.98 29064318.15 6161913.112 5813383.258 22252970.07 22070852.99 22558859.31 21399434.28 15386443.26 39177113.54 32402752.22 19993213.07 29775439.86 24497533.73 63236135.16 20147373.72 16500199.26 22776977.47 22952225.74 19255553.69 10259943.14 19963522.48 12869069.27 38824009.5 16879319.98 16332209.49 43785575.53 7798900.393 18585810.28 18010166.38 26200303.11 24418848.96 18021851.23 21673548.2 29919994.64 30860783.73 19846950.69 22117692.84 26763082.74 27462419.85 30639045.11 34019861.45 16857106.4 29907459.76 24532612.66 23668604.82 4233059.846 4209139.017 21372328.24 24623990.41 1151650.508 1467586.723 19733247.53 19338955.23 22652858.8 10150279.18 43037002.93 33201090.27 22815602.6 18088495.53 25678396.84 11701565.15 47505783.06 23146249.69 35829272.18 40301474.44 20817659.29 12024288.77 14287380.76 31077195.35 16397124.24 18483590.8 17399890.28 17541177.64 22759322.49 36082018.58 29982765 19263155.02 25315323.17 13264338.86 23856805.93 29873583.99 22328155.38 23721552.36 22406437.98 32535287.78 31351486.7 16164120 29337201.37 25259040.38 18435562.42 25731005.4 29175248.73 27298645.72 0 0 19287755.75 22244366.53 4437540.801 4430084.307 17556766.88 18107828.09 24354563.89 18982923.21 16360250.05 24827267.99 22159078.99 19817739.61 21048662.21 25400886.06 26792479.01 27851827.11 39066381.29 23853246.48 26266965.08 22102112.94 15757467.72 55983208.18 19246578.08 18044230.25 17026904.96 34426654.47 26623943.72 29176492.66 17233122.87 28540991.06 34034319.46 42909879.55 24918113.75 17483428.27 22734179.09 30458604.47 31883419.8 29168915.14 14264698.75 5302215.378 21083049.91 25314301.93 27342464.19 4583067.345 3689578.398 23331282.19 4508075.421 C00385;C00385 Xanthine;Alloxanthine;Oxipurinol;Oxypurinol M+H;M+H Multiple InChIKey=LRFVTYWOQMYALW-UHFFFAOYSA-N;InChIKey=LRFVTYWOQMYALW-UHFFFAOYSA-N 153.0407 44.8 1;1 153.0545_111.6 793958.2746 923636.0573 636434.2785 846941.9569 1339053.204 1454447.217 1151343.755 1220335.993 1274908.726 1685991.673 1548754.266 1258638.578 2143549.724 2190360.788 1500725.216 1996683.364 1634102.462 1024785.045 1084044.579 1865873.146 907498.7857 2921335.847 1226764.223 1580370.67 2446601.44 1551717.06 1394426.572 2713703.073 2378260.84 2414300.114 1197069.708 2030833.512 1765264.502 1013350.436 1641825.386 3995677.589 3564235.764 2028265.704 1554682.195 1586955.438 1686305.271 2048677.368 3681545.426 3052488.787 1911045.493 3019380.583 1368178.51 1797388.488 1877317.636 1115357.617 1157888.487 727242.0536 1414476.401 1850138.096 2067325.793 2464396.441 0 1666455.632 1932739.64 3458724.484 2935032.231 1853111.299 1833952.697 1060772.102 2289208.272 1397481.034 1472182.205 1748923.244 1420218.72 2341834.239 1338242.989 2161383.673 1285675.616 845203.7426 563427.7108 2249692.857 2330815.97 3007786.61 1988218.829 2729214.773 2291386.654 2604383.706 2118181.152 1998651.546 772013.0897 2292514.311 2745272.22 1534127.184 2410182.825 1956866.07 2035713.541 1571242.193 1175276.481 2209880.481 2412152.736 1384281.194 1127865.876 1198683.725 1569778.911 1101715.441 1275170.672 937236.9155 2662135.923 1747106.949 1311788.404 1250001.58 1790953.006 911800.148 1945132.704 1714848.608 1934838.934 2015473.949 2225225.051 2150979.21 2273545.373 1982174.527 1465537.87 1699516.323 1795866.172 1756088.35 1757073.44 830253.1933 1730404.136 836039.2849 2382052.606 2273502.025 1673047.144 2993310.96 3383737.671 2755233.928 1510220.911 1218330.969 2714963.381 1030111.316 3708697.289 1818522.148 1704017.861 1901497.97 1188238.597 2786255.399 1414805.217 3130922.587 2306720.53 1825436.92 1114724.619 1704996.19 1272948.317 1690903.683 721586.9786 866188.4669 1918866.657 1472670.106 1515084.662 1701729.371 1225815.712 2759692.981 1163393.841 1504643.129 2140847.153 2351215.558 2178311.058 2281287.409 2612155.483 1474241.406 2642809.037 2112430.667 865646.7301 1014173.831 407695.9616 1797794.338 2103095.981 2515963.847 1034287.834 2023206.964 2780868.592 2955815.632 3054877.681 2007606.303 2570364.848 1928087.491 3929847.369 2249592.982 3136842.413 1895993.453 1262387.278 1819086.439 990830.8955 1495566.683 890454.654 1487525.078 530802.904 C00642;C00755;C01983;C01984;C02181;C02519;C02639;C02657;C03663;C04043;C05593;C05852;C10675;C10804;C12064;C12305;C13635;C13636;C14088;C14103;C14108;C17900 4-Hydroxyphenylacetate;4-Hydroxyphenylacetic acid;4-Hydroxy-3-methoxy-benzaldehyde;Vanillin;Vanillaldehyde;4-Hydroxy-3-methoxybenzaldehyde;(R)-Mandelate;(R)-2-Hydroxy-2-phenylacetic acid;(R)-2-Hydroxy-2-phenylacetate;(R)-Mandelic acid;(S)-Mandelate;(S)-2-Hydroxy-2-phenylacetic acid;(S)-2-Hydroxy-2-phenylacetate;(S)-Mandelic acid;Phenoxyacetate;Phenoxyacetic acid;4-Methoxybenzoate;4-Methoxybenzoic acid;4-Anisic acid;3-Methoxytropolone;6-Methylsalicylate;6-Methylsalicylic acid;2-Hydroxy-6-methylbenzoic acid;6-Methyl-2-hydroxybenzenecarboxylate;24-Dihydroxyacetophenone;24-Dihydroxyacetophenone;Resacetophenone;34-Dihydroxyphenylacetaldehyde;Protocatechuatealdehyde;3-Hydroxyphenylacetate;3-Hydroxyphenylacetic acid;2-Hydroxyphenylacetate;2-Hydroxyphenylacetic acid;34-Dihydroxyacetophenone;2-(Hydroxymethyl)benzoic acid;2-Hydroxymethylbenzoic acid;Resorcinol monoacetate;Methyl salicylate;Methyl 2-hydroxybenzoate;4-Hydroxyphenacyl alcohol;24-Dihydroxyacetophenone;4-Hydroxyphenyl acetate;3-Methylsalicylate;4-Methylsalicylate;m-Cresotic acid;2-Hydroxy-4-methylbenzoic acid;4-Hydroxymethylsalicylaldehyde;2-Hydroxy-4-hydroxymethyl-benzaldehyde;Menisdaurilide M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=XQXPVVBIMDBYFF-UHFFFAOYSA-N;InChIKey=MWOOGOJBHIARFG-UHFFFAOYSA-N;NA;InChIKey=IWYDHOAUDWTVEP-ZETCQYMHSA-N;InChIKey=LCPDWSOZIOUXRV-UHFFFAOYSA-N;InChIKey=ZEYHEAKUIGZSGI-UHFFFAOYSA-N;NA;NA;InChIKey=SULYEHHGGXARJS-UHFFFAOYSA-N;InChIKey=IADQVXRMSNIUEL-UHFFFAOYSA-N;InChIKey=FVMDYYGIDFPZAX-UHFFFAOYSA-N;InChIKey=CCVYRRGZDBSHFU-UHFFFAOYSA-N;InChIKey=UCQUAMAQHHEXGD-UHFFFAOYSA-N;InChIKey=MGMNPSAERQZUIM-UHFFFAOYSA-N;NA;InChIKey=OSWPMRLSEDHDFF-UHFFFAOYSA-N;InChIKey=KLAKIAVEMQMVBT-UHFFFAOYSA-N;NA;InChIKey=WHSXTWFYRGOBGO-UHFFFAOYSA-N;NA;NA;NA 153.0545 111.6 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 153.0547_10.5 539585.7093 342991.6224 386534.014 408171.6427 353551.3904 367905.7479 514994.6188 407229.6558 422489.3673 251557.7621 385161.7104 393097.9497 957033.1375 752523.5063 1116635.923 773244.6008 588201.509 414809.5577 304025.4792 378290.2016 346083.0521 438079.0121 380389.4526 392446.1709 379838.2952 359956.3064 312588.7583 776133.5984 620916.9984 384083.4208 333790.1234 403599.914 503646.0558 536102.4988 444823.0196 424099.0706 422489.6052 450259.6636 483105.9845 419668.4021 468957.6272 1048602.825 841623.0947 595645.3461 492781.8072 380250.5334 404302.836 338309.5195 203708.1594 388011.1519 482062.347 434673.7899 396325.6467 476682.7551 766973.2166 712035.704 883978.5012 499797.8429 516429.0147 599763.3322 505279.003 552640.1955 576821.6659 566465.7333 383746.9641 202130.8401 332084.8178 319331.5386 239890.0553 377090.4662 341566.4241 459584.705 430300.8149 346584.3994 551334.9175 540352.4515 884743.0331 759641.4997 669493.2116 604670.17 688545.7371 526629.825 470841.4894 441490.7824 274764.0606 401487.6643 369543.8611 348376.7014 364379.8289 350869.0688 315424.2667 355311.5466 369342.7391 848611.596 515081.2628 447973.691 370796.2564 340480.4819 367389.7778 366639.7369 261375.1225 433623.8042 428653.2023 397775.4676 521859.3292 151753.9456 456876.4251 530710.2627 585280.2507 1155583.277 900961.5881 724384.3575 632412.6352 542355.7761 730720.621 484384.3981 475326.0738 669315.0954 338420.1288 350309.6313 248467.6429 279937.7291 413485.66 555939.6479 415723.1312 326642.6806 505621.8491 752340.5477 829999.1417 627150.15 506691.335 455003.5822 421088.634 351174.8893 390051.8545 308952.1094 372051.7785 370376.3861 362444.0267 424976.6468 453146.5534 639603.9904 500549.5851 361437.3454 513212.6237 455378.6522 278435.7044 355520.0712 376054.428 348792.7837 518949.1323 418175.32 388640.0637 438934.8681 320993.4771 755741.359 556446.1293 675991.8271 584958.1396 243499.7155 427877.8325 249733.704 392774.5174 366708.7496 475390.2952 551955.3237 424986.5118 433497.4877 415077.6141 994423.8421 691347.2671 662367.0326 481436.7047 467147.9093 490077.3946 508641.9306 363879.6337 444983.2064 360969.0246 492916.6368 472105.4925 342237.1623 840098.3908 1022952.73 682089.8329 607547.6681 344674.9662 533755.8193 364227.7881 257783.6888 96500.93666 C00642;C00755;C01983;C01984;C02181;C02519;C02639;C02657;C03663;C04043;C05593;C05852;C10675;C10804;C12064;C12305;C13635;C13636;C14088;C14103;C14108;C17900 4-Hydroxyphenylacetate;4-Hydroxyphenylacetic acid;4-Hydroxy-3-methoxy-benzaldehyde;Vanillin;Vanillaldehyde;4-Hydroxy-3-methoxybenzaldehyde;(R)-Mandelate;(R)-2-Hydroxy-2-phenylacetic acid;(R)-2-Hydroxy-2-phenylacetate;(R)-Mandelic acid;(S)-Mandelate;(S)-2-Hydroxy-2-phenylacetic acid;(S)-2-Hydroxy-2-phenylacetate;(S)-Mandelic acid;Phenoxyacetate;Phenoxyacetic acid;4-Methoxybenzoate;4-Methoxybenzoic acid;4-Anisic acid;3-Methoxytropolone;6-Methylsalicylate;6-Methylsalicylic acid;2-Hydroxy-6-methylbenzoic acid;6-Methyl-2-hydroxybenzenecarboxylate;24-Dihydroxyacetophenone;24-Dihydroxyacetophenone;Resacetophenone;34-Dihydroxyphenylacetaldehyde;Protocatechuatealdehyde;3-Hydroxyphenylacetate;3-Hydroxyphenylacetic acid;2-Hydroxyphenylacetate;2-Hydroxyphenylacetic acid;34-Dihydroxyacetophenone;2-(Hydroxymethyl)benzoic acid;2-Hydroxymethylbenzoic acid;Resorcinol monoacetate;Methyl salicylate;Methyl 2-hydroxybenzoate;4-Hydroxyphenacyl alcohol;24-Dihydroxyacetophenone;4-Hydroxyphenyl acetate;3-Methylsalicylate;4-Methylsalicylate;m-Cresotic acid;2-Hydroxy-4-methylbenzoic acid;4-Hydroxymethylsalicylaldehyde;2-Hydroxy-4-hydroxymethyl-benzaldehyde;Menisdaurilide M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=XQXPVVBIMDBYFF-UHFFFAOYSA-N;InChIKey=MWOOGOJBHIARFG-UHFFFAOYSA-N;NA;InChIKey=IWYDHOAUDWTVEP-ZETCQYMHSA-N;InChIKey=LCPDWSOZIOUXRV-UHFFFAOYSA-N;InChIKey=ZEYHEAKUIGZSGI-UHFFFAOYSA-N;NA;NA;InChIKey=SULYEHHGGXARJS-UHFFFAOYSA-N;InChIKey=IADQVXRMSNIUEL-UHFFFAOYSA-N;InChIKey=FVMDYYGIDFPZAX-UHFFFAOYSA-N;InChIKey=CCVYRRGZDBSHFU-UHFFFAOYSA-N;InChIKey=UCQUAMAQHHEXGD-UHFFFAOYSA-N;InChIKey=MGMNPSAERQZUIM-UHFFFAOYSA-N;NA;InChIKey=OSWPMRLSEDHDFF-UHFFFAOYSA-N;InChIKey=KLAKIAVEMQMVBT-UHFFFAOYSA-N;NA;InChIKey=WHSXTWFYRGOBGO-UHFFFAOYSA-N;NA;NA;NA 153.0547 10.5 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 153.0547_204.7 1313805.495 964954.5746 1137238.377 692662.616 1672861.963 1589529.048 1328670.088 1609101.082 1732201.081 846669.2221 1373329.619 1226835.152 1059827.489 967874.2376 2151085.115 2379082.245 1977204.054 1931311.967 1901854.777 1226176.808 0 1359639.997 1271518.37 860525.8796 1339099.439 805306.1048 1830447.393 0 1245806.631 2968730.011 0 1987474.945 1847139.582 980984.3371 495468.3586 2918807 954682.0494 0 1067872.184 1379517.924 2410155.072 1837963.207 2058654.442 1641137.736 0 1798354.787 2581693.133 998748.7852 1820385.194 1252825.146 1124587.17 1629099.431 1168394.309 0 0 0 0 2340875.123 0 1127618.346 1640732.216 1518313.204 883879.8292 1525547.227 1627123.963 1663459.57 1052338.356 1491555.255 1742286.024 898496.4653 1314070.66 1737019.091 0 1471917.278 840972.0196 1696937.136 0 3125052.335 4027101.793 873202.3701 1667714.74 1357829.592 1435526.703 1979493.197 1076203.725 1406740.818 1430431.729 1025727.381 2003209.681 1219951.935 2158618.601 790863.5498 1072973.988 2338625.551 1724024.892 1301358.651 926565.1214 1955510.974 1835331.757 1341745.167 1837717.993 729614.533 1304125.229 1743139.698 1885787.722 990896.1637 1427714.178 2000543.335 1436079.252 2139593.861 1776430.947 1607468.952 1221921.61 949356.4744 1440389.798 2836967.786 1370267.399 1236732.344 1007621.704 1680980.059 1508635.116 1242008.5 749308.9011 1615242.507 1217450.945 855568.1193 2221384.511 1774707.65 860067.2948 2799852.972 2176388.725 868895.1591 1035973.738 1832385.104 1416254.427 1402293.822 533992.4112 1736353.64 540454.7743 1285585.101 1258294.577 1111858.41 2395499.117 3668910.629 2078470.39 1735312.048 2320030.322 2269737.891 1917996.83 2197242.793 1394352.12 1985027.941 1366833.889 713014.4818 1418670.326 998153.4772 1583691.448 1194818.625 2267220.618 1252328.823 659515.6942 914050.8199 1071782.932 997368.6104 1360285.416 652499.7842 1146624.714 1937493.429 1898627.678 1769006.306 1521409.514 2810896.65 1744336.235 1788282.05 1067697.904 693523.8199 680277.6583 983326.1038 1607455.934 820244.7861 1117630.554 1714011.007 1842368.993 1785935.365 1009654.567 931642.8402 1596779.687 2172050.27 2246212.468 2358957.026 1803207.185 C00642;C00755;C01983;C01984;C02181;C02519;C02639;C02657;C03663;C04043;C05593;C05852;C10675;C10804;C12064;C12305;C13635;C13636;C14088;C14103;C14108;C17900 4-Hydroxyphenylacetate;4-Hydroxyphenylacetic acid;4-Hydroxy-3-methoxy-benzaldehyde;Vanillin;Vanillaldehyde;4-Hydroxy-3-methoxybenzaldehyde;(R)-Mandelate;(R)-2-Hydroxy-2-phenylacetic acid;(R)-2-Hydroxy-2-phenylacetate;(R)-Mandelic acid;(S)-Mandelate;(S)-2-Hydroxy-2-phenylacetic acid;(S)-2-Hydroxy-2-phenylacetate;(S)-Mandelic acid;Phenoxyacetate;Phenoxyacetic acid;4-Methoxybenzoate;4-Methoxybenzoic acid;4-Anisic acid;3-Methoxytropolone;6-Methylsalicylate;6-Methylsalicylic acid;2-Hydroxy-6-methylbenzoic acid;6-Methyl-2-hydroxybenzenecarboxylate;24-Dihydroxyacetophenone;24-Dihydroxyacetophenone;Resacetophenone;34-Dihydroxyphenylacetaldehyde;Protocatechuatealdehyde;3-Hydroxyphenylacetate;3-Hydroxyphenylacetic acid;2-Hydroxyphenylacetate;2-Hydroxyphenylacetic acid;34-Dihydroxyacetophenone;2-(Hydroxymethyl)benzoic acid;2-Hydroxymethylbenzoic acid;Resorcinol monoacetate;Methyl salicylate;Methyl 2-hydroxybenzoate;4-Hydroxyphenacyl alcohol;24-Dihydroxyacetophenone;4-Hydroxyphenyl acetate;3-Methylsalicylate;4-Methylsalicylate;m-Cresotic acid;2-Hydroxy-4-methylbenzoic acid;4-Hydroxymethylsalicylaldehyde;2-Hydroxy-4-hydroxymethyl-benzaldehyde;Menisdaurilide M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=XQXPVVBIMDBYFF-UHFFFAOYSA-N;InChIKey=MWOOGOJBHIARFG-UHFFFAOYSA-N;NA;InChIKey=IWYDHOAUDWTVEP-ZETCQYMHSA-N;InChIKey=LCPDWSOZIOUXRV-UHFFFAOYSA-N;InChIKey=ZEYHEAKUIGZSGI-UHFFFAOYSA-N;NA;NA;InChIKey=SULYEHHGGXARJS-UHFFFAOYSA-N;InChIKey=IADQVXRMSNIUEL-UHFFFAOYSA-N;InChIKey=FVMDYYGIDFPZAX-UHFFFAOYSA-N;InChIKey=CCVYRRGZDBSHFU-UHFFFAOYSA-N;InChIKey=UCQUAMAQHHEXGD-UHFFFAOYSA-N;InChIKey=MGMNPSAERQZUIM-UHFFFAOYSA-N;NA;InChIKey=OSWPMRLSEDHDFF-UHFFFAOYSA-N;InChIKey=KLAKIAVEMQMVBT-UHFFFAOYSA-N;NA;InChIKey=WHSXTWFYRGOBGO-UHFFFAOYSA-N;NA;NA;NA 153.0547 204.7 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 153.066_35.8 29679353.53 50931802.18 31225406.82 28031230.96 33227284.87 34536386.3 1884387.743 0 48933320.59 7364637.632 19151986.85 116421510 62842507.4 0 27720374.94 13764676.83 5918878.996 4891674.572 6795062.332 1167717.603 26849590.82 43034548.59 0 9347021.335 32826381.94 31427538.34 76615058.27 3924474.086 4571819.851 10391709.6 76640589.12 1105066.648 303547389.7 99191365.9 1648021.353 25744515.77 3029460.002 4184087.429 9394397.323 24483293.05 12982951.57 50516327.71 831449.4462 6509509.774 29182154.5 30830757.36 28847164.8 27768371.59 42384613.82 56092547.65 42065115.09 39354077.71 43125024.26 40372693.55 36257960.06 0 4033085.119 0 19914008.39 30455113.92 3488147.085 581850.5556 36048840.4 975331.3985 0 0 97703879.13 999021.6805 234823566.5 20762317.68 46722754.97 3849622.287 34551324.12 36158651.56 9039226.796 13990709.38 12354901.65 2639602.857 0 29916582.7 80592160.75 0 0 42718831.59 0 211953079.1 0 88390892.59 8471828.829 7619832.641 7281774.902 0 41756105.77 38410843.96 29972639.62 30722229.83 44661558.4 20946953.81 17837614.2 18789787.16 19663740.94 18951534.86 9412791.224 213879235.6 29296455.48 18479025.23 11228717.13 15781851.47 6222609.718 155095412.4 172351679.7 8734878.674 33153092.39 6636850.4 10003971.91 12625112.41 10955348.2 75793583.62 10720054.33 17311421.67 18940844.49 18981260.49 11032398.88 11507763.93 110873583.2 15114469.34 21106714.89 43900308.66 76477466.94 193119147.2 21777103.33 33501456.74 33132111.94 14711217.08 30299479.84 7159806.805 21782123.87 8533363.027 11300931.75 20704078.73 19439617.91 20361810.27 17329382.2 16562825.99 20823196.25 40463744.53 37176968.32 36140231.38 31184699.02 31848399.53 21274406.84 0 26562701.94 17892810.84 18523756.9 3520175.565 16567687.16 0 8674538.709 36905296.17 28422973.61 27848370.15 7694347.74 0 17509574.97 75978364.41 0 30705194.6 30282757.31 4001584.987 30843543.11 0 32428751.8 43895224.02 24304102.89 20609813.41 34845551.02 45207501.22 16741971.07 0 20579933.36 0 175130024.8 275602315.2 6493947.609 31736098.53 34766136.69 31327646.7 31469719.25 41558694.69 41649998.54 C05842;C05843;C16398;C18320 N1-Methyl-2-pyridone-5-carboxamide;N-Methyl-2-pyridone-5-carboxamide;1-Methyl-5-carboxylamide-2-pyridone;N1-Methyl-4-pyridone-5-carboxamide;N-Methyl-4-pyridone-5-carboxamide;1-Methyl-4-pyridone-3-carboximide;2-Amino-4-nitrotoluene;5-Nitro-o-toluidine;4-Amino-2-nitrotoluene M+H;M+H;M+H;M+H Multiple InChIKey=JLQSXXWTCJPCBC-UHFFFAOYSA-N;InChIKey=KTLRWTOPTKGYQY-UHFFFAOYSA-N;NA;NA 153.066 35.8 2;2;2;2 153.074_28.4 2101549.366 0 456648.7682 779811.6361 5177012.991 5126870.675 0 0 33594086.83 145461447.3 14428987.11 127649248.4 145879755.6 19676826.71 0 0 2468211.13 0 48759986.93 74494175.5 9695356.548 4934667.338 2687744.22 8066325.114 5129994.211 5301580.959 162456235.4 55731519.23 15809595.81 50982235.49 43162697.76 1205617.225 6487745.974 48924844.64 0 16464880.18 15571391.62 123698042 140859016 0 0 16478236.52 329264.7422 532284.8382 4388543.489 4892417.981 1187067.245 596387.1981 0 0 2301794.646 2302994.568 10227819.21 10886941 1664996.901 17100873.89 138421248.4 0 0 27215088.3 8068646.534 9749098.575 0 5747082.615 7825233.931 0 0 100897068.9 73612485.06 0 1806971.29 12639679.71 10386094.98 10020735.96 2623834.524 0 825326.4987 24830432.25 75942462.18 0 2567008.495 62245332.79 13907978.87 147543396.3 22458623.25 171247298.7 13697740.61 130294031.1 0 99075540.86 107105150.7 4698752.346 9471352.5 9631570.052 1944961.014 2128733.58 0 0 1158572.288 740501.964 6023412.967 5314153.123 32999401.84 196936983.8 0 0 10246205.9 0 29824391.23 45859523.22 110033398.8 0 0 50067392.96 17729779.3 107727582.3 0 13489652.39 65208513.64 529490.5723 5709496.716 6020489.776 18136515.64 0 76284493.03 3294763.643 1013695.266 0 0 0 50169075.41 66962367.65 156366696.8 0 0 49970130.69 131923771.8 87814302.86 20082620.51 0 5504735.166 5728404.327 416416.7456 1177658.26 0 2028261.086 4609270.155 3933869.335 9423660.866 9817435.64 115908814.2 3353819.946 1882919.891 77900911.64 5929048.634 54706999.22 2325766.723 3141590.753 2694808.644 2489981.663 10991176.47 82927645 17275635.93 5974709.474 1993578.204 38590255.22 65886572.43 9394100.465 10274012.94 94682687.54 2690707.227 19852191.32 1990703.357 4395075.544 9676012.764 231966772.1 7946414.788 12729036.63 98754487.43 75588968.19 11634426.48 3081312.825 1815045.147 85436210.17 12283236.82 9098784.726 9559022.761 4245023.079 4356965.494 2227329.893 7505151.837 C02709;C03005;C03522;C04350;C04353;C06804;C07301;C16571;C17755;C17756;C18623;C20634 N-(Acetyloxy)benzenamine;N-Methylanthranilate;N-Methylanthranilic acid;2-(Methylamino)benzoic acid;N-Methyl-4-aminobenzoate;(E)-4-Hydroxyphenylacetaldehyde-oxime;(Z)-4-Hydroxyphenylacetaldehyde oxime;(Z)-4-Hydroxyphenylacetaldehyde oxime;Acetaminophen;Paracetamol;(R)-Mandelamide;2-Amino-3-methylbenzoate;Dopamine quinone;2-Descarboxy-cyclo-dopa;Indoline-56-diol;56-Indolinediol;L-Phenylglycine;Phenylglycine;O-Methyl anthranilate M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2] Multiple NA;InChIKey=WVMBPWMAQDVZCM-UHFFFAOYSA-N;NA;NA;NA;NA;NA;InChIKey=WNAJXPYVTFYEST-UHFFFAOYSA-N;NA;InChIKey=VGSVNUGKHOVSPK-UHFFFAOYSA-N;NA;NA 153.074 28.4 2;2;2;2;2;2;2;2;2;2;2;2 153.0772_72.7 48841915.56 45488665.5 47149913.7 43170417.77 182620924.5 175844305.4 31978830.9 44203665.5 54212509.56 68697938.5 62434234.43 48826773.58 45105026.63 68117867.03 41745320.24 64170180.5 62524059.79 40697234.69 52996688.81 41535934.65 73865437.51 95731412.88 78926973.71 49186791.92 207134334.2 180891572.8 40139062.95 54899843.89 56072604.99 54415003.17 48037823.8 54365967.38 50873866.47 47940527.97 71458740.51 68164844.88 66216948.01 67417433.11 45975978.59 67808298.16 59243310.8 92625823.16 88115396.36 76307637.76 169430746.2 171207723.8 42076326.93 41688392.39 35043101.5 65685480.04 170931387.5 182489203.8 56109101.72 61103641.5 50831105.1 35138959.18 44823982.75 40828608.89 50671033.42 45943256.2 36179810.17 50118198.49 94776441.49 50034018.51 53138795.65 42077744.3 32493823.11 60930394.38 35737179.16 33451826.59 43746356.11 61424386.43 68355493.07 56264751.24 64858983.39 72243350.71 41291541.17 37565989.55 45328910.09 48291250.45 38548215.63 50488042.53 76352926.34 60778680.25 59963785.86 41786044.7 58294396.66 30429859.18 73843604 111231613.2 63355105.67 97932797.15 190384881.8 183647716.3 147253610.6 147954779.3 55471341.39 27740189.48 57713808.07 48244051.09 55027021.52 30768284.21 42973880.47 16112399.07 40966628.62 44681379.93 28558804.39 47074516.54 83451390.9 75430385.23 52388939.09 27149451.32 135758309.8 80515606.62 23811439.37 31316444.08 44261242.06 92519385.04 89507326.42 76038625.32 52745666.67 66784093.16 82901138.67 42309719.07 63412569.61 97731811.9 59789275.94 104269175.5 128587324.7 75185345.34 131998325.2 51805736.63 62160415.4 29703299.47 106932550.8 68180729.74 59827345.47 79982571.03 125369083.4 123548000.6 199435168.6 179578676 30058086.56 42605888.7 28828800.75 11606959.75 10583537.06 12296545.89 21658828.57 20742646.24 74533151.76 11603484.98 21635829.95 20027546.78 97449560.95 98724103.73 68234631.8 86726204.8 37745110.15 55828472.52 135226137.3 110552274.7 122942979 105626352.7 96361758.18 107540312 67553731.57 34767017.07 19544393.2 126150049.3 98373307.75 90362866.98 39033138.41 106017918.5 127131031 123334775.8 131179978.5 63486718.75 97752536.53 124027622.8 94148312.77 82277808.87 60899648.66 79257084.11 91324741.33 103075607 124185643.7 16232171.79 12277178.12 16354738.73 59854572.92 C00379;C00474;C00532;C01569;C01904 Xylitol;Ribitol;Adonitol;L-Arabitol;L-Arabinol;L-Arabinitol;L-Lyxitol;D-Apiitol;3-(Hydroxymethyl)erythritol;D-Arabitol;D-Arabinitol;D-Arabinol;D-Lyxitol M+H;M+H;M+H;M+H;M+H Multiple InChIKey=HEBKCHPVOIAQTA-NGQZWQHPSA-N;InChIKey=HEBKCHPVOIAQTA-ZXFHETKHSA-N;InChIKey=HEBKCHPVOIAQTA-IMJSIDKUSA-N;NA;InChIKey=HEBKCHPVOIAQTA-UHFFFAOYSA-N 153.0772 72.7 2;2;2;2;2 153.091_115.8 1618292.455 1125009.207 1499125.231 822319.3645 424422.3276 710280.6019 862763.4156 804623.9218 978518.0864 534074.2003 826745.8468 388298.1477 949322.8779 842090.6025 1030771 665167.8842 1074578.918 866661.8359 679457.7644 1052943.609 480526.7231 692663.8068 654459.0878 477966.559 386517.2182 554660.3764 957146.1841 1171911.094 1137084.473 838418.8867 1006302.134 1143987.728 729250.3842 1032752.169 1067791.512 820835.2983 908964.9646 857465.0694 992824.9444 1014812.045 833018.1739 548178.3225 1091667.652 746876.1676 731563.3703 1042655.015 962101.4773 675718.1371 1171866.402 1271550.316 487838.5057 402018.7089 1143301.956 1338190.984 1245137.218 1366011.686 1256632.35 851288.8552 814408.6132 938528.5403 1294085.761 1074069.894 1093606.166 1977079.284 1161079.772 1154583.162 1103055.21 916259.7545 841014.6647 700300.1118 614953.711 629711.0811 752624.4477 744008.9408 750948.3863 671193.1513 910928.9564 947985.9729 945631.8767 935442.7776 780502.676 837229.2948 730752.3558 527796.4208 700563.1762 471321.1813 550396.2841 706744.2893 534723.5819 562863.9757 667244.1901 797879.0044 481097.1075 604745.4364 925349.8559 1141851.207 905240.7145 738364.9253 1479021.846 1249359.977 864003.0652 1092611.321 967819.8969 764825.8036 732195.7795 994276.4963 810703.2565 871775.0311 866985.1965 1461278.567 723308.2831 850484.053 1134845.932 1182295.75 945008.4044 733696.4098 895703.061 828374.5493 828534.63 684656.3572 793996.4748 761482.9874 833641.6054 781662.7138 551125.4359 705636.9903 653533.7593 1091103.643 1049585.871 1165606.083 742128.3308 899203.1891 514634.0954 616394.0418 653978.2599 649745.939 542877.7586 537889.5852 820227.5517 891109.0484 924710.8828 1091399.641 1441812.911 1154884.707 1346185.614 615791.2607 1282110.93 717286.8481 755146.6834 710290.208 763201.5408 598268.8793 829946.1853 959424.6021 721490.8018 848856.9814 1061288.164 1210146.089 1141763.05 687915.1377 925463.2413 862983.18 847792.9343 647376.8792 391392.755 902440.8348 874762.552 740639.9183 381696.7046 1260133.682 660022.7862 1055271.855 876045.5647 1058428.319 958427.947 1061153.846 760924.6713 885748.6108 948848.9581 615194.76 782841.2896 578559.6399 767261.383 1184645.803 1130332.997 697243.2138 708837.4328 589927.6643 841726.9565 920915.5651 1320204.889 C01014 3-Isopropylcatechol M+H Unique NA 153.091 115.8 3 153.0911_10.8 1771549.647 794284.9842 836679.3475 671775.6137 937014.839 923616.8615 802100.6929 648641.0095 730639.9326 598398.9932 815575.8692 1522430.854 828415.6198 960283.3431 841029.0982 754407.8328 688739.6414 758959.0989 389171.7258 711642.9156 610050.4153 688526.9455 784860.3469 559063.5641 789392.4464 563618.2908 724511.9485 417486.8991 771490.5869 755249.0331 690326.7414 614019.7625 606292.433 673140.9669 548430.8994 614846.3216 635729.9165 593447.8908 488526.5269 685466.4141 604807.0225 655653.3187 589061.9365 508104.9304 1023975.246 729088.77 603631.4717 369928.4714 499403.2994 546757.7739 623624.6053 653665.0346 734803.3684 829836.1326 712143.6265 762831.6367 1189875.635 824041.9069 650521.1302 809818.1618 614913.7047 796342.9531 723736.7418 1053054.385 1225224.998 1084187.175 887159.6622 1056073.922 935010.5408 901695.6213 762721.2606 526584.862 849939.606 862187.2048 784669.5172 610322.4746 811839.6504 792416.5704 974330.8516 690823.4253 578385.4423 679861.9929 563929.8038 523538.8969 590905.0947 582762.6568 559726.1854 486246.8113 465420.4523 477822.9921 508268.6519 473553.0444 1047073.867 1080899.729 688098.7427 660428.808 41069.00862 525872.8662 729642.313 498599.0079 871738.5128 846612.1995 780480.7994 658057.2356 753609.3094 549546.9327 730528.7635 633165.85 607447.1105 1598696.548 881684.2691 972981.3803 749009.2512 882718.0967 712615.896 682394.1337 724333.0943 530604.6153 466964.7614 565600.078 878626.5619 785028.3273 357575.3038 530480.5851 755640.485 791566.1737 493234.3405 867030.4754 709399.868 703716.3702 730819.8695 453245.5711 744524.468 629641.9354 734432.7939 807456.6207 874143.9675 580783.5533 472678.9019 579937.9598 944404.841 1208259.949 605538.5058 685284.0354 573316.9402 772862.4878 704235.4055 665397.9037 752134.1369 777784.4546 650052.615 593482.7741 726155.0637 679173.3481 596875.3134 723432.111 606017.1298 713099.2338 737915.8337 663404.1769 470682.2661 658426.021 523205.7535 662393.7591 620969.8342 617672.6685 646768.2644 726738.6416 690960.4875 754647.6127 675271.4104 709388.0433 676782.6011 692991.1808 629959.1021 592261.4008 646362.1257 598108.2695 718209.4833 705074.2987 616314.5191 2756291.382 693145.2079 723344.8701 711192.0087 625082.9738 772801.6163 579767.4618 603811.9546 517865.0795 699330.6898 C01014 3-Isopropylcatechol M+H Unique NA 153.0911 10.8 3 153.0999_43.3 0 0 0 0 0 0 1876593.928 2238051.586 0 0 0 0 0 0 0 0 0 1803897.01 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1627322.939 742823.5424 0 0 0 0 0 5602309.748 1065049.124 0 1012047.388 0 0 0 0 0 0 0 0 0 234972.9718 0 386976.5154 0 0 170672.8596 1796165.97 0 2356440.045 320101.1049 0 1601502.836 578919.9673 1476371.661 1028443.584 0 5446252.441 1942213.553 1164993.873 844271.9591 2980096.325 1054495.583 2847762.623 572487.1197 760723.0789 1875278.851 0 2994804.787 2802450.693 1231203.179 868380.5439 0 649260.0354 0 2047223.436 1056038.969 903319.5458 1822554.132 643722.2197 297666.3817 0 0 0 0 0 2675637.47 0 0 1070038.139 1449548.823 0 2056904.477 593802.8182 751142.9814 1309979.663 2395129.511 3435781.14 0 598410.4441 621586.7677 1183650.946 2916280.458 0 286203.0927 658664.447 999013.036 3202611.347 1213154.761 223710.1375 844597.1487 573582.646 1468516.772 0 2842533.63 0 3512419.561 0 5939972.414 498683.6597 896163.6617 4147276.118 765024.9698 720741.4067 1181005.682 313881.5302 483332.5732 440529.0024 451572.8595 0 0 0 0 0 0 0 0 762112.1729 646976.3015 1061409.348 1251674.7 1038714.521 1817015.411 1073798.949 1020912.497 10277924.92 0 1265726.196 1003755.738 1946726.165 838259.9222 0 0 0 1586130.675 1431710.506 1074258.939 1296659.079 1240322.044 1997135.745 979763.9925 1006202.632 1716208.373 832286.5989 0 1301811.693 1825311.293 0 0 1486905.428 912191.5922 898710.9889 2140603.621 945802.3473 0 1627762.268 0 0 0 0 - - - - - 153.0999 43.3 4 153.1023_30.5 1582989.963 1366689.595 1391014.879 1091691.383 705446.4768 1056161.976 1262280.233 1516528.778 466717.7852 0 1250899.49 4660941.483 0 0 839208.429 1233897.882 1273892.835 1137382.721 1151739.205 466428.5479 2473460.46 0 961806.7188 3071046.915 1273360.223 1021309.494 10241884.82 1048303.344 2310735.134 0 1221563.817 0 0 1702582.957 483489.5732 0 0 1638904.688 1389964.941 0 1109719.488 1571414.968 1714616.777 2019977.159 0 950242.1193 2138752.991 2444759.927 1108130.823 1011813.579 2560028.603 1341884.234 1003269.329 166789.3323 967553.8278 1912711.088 5941813.145 0 0 1247810.808 705396.2458 1423573.067 981628.7718 1635766.846 4901203.765 0 1534673.478 2446687.437 1613029.785 1578285.393 2008534.444 7867346.535 0 1071212.729 1370228.989 2156832.506 4817866.52 1581974.1 2126920.642 2893367.689 949322.7972 2021024.857 2204398.113 1790190.957 1353906.622 0 0 652967.5686 788503.78 2223974.715 1331792.018 3598409.487 1093811.49 970443.279 1552834.391 2462895.809 796158.2232 719470.7238 2396492.903 1366437.95 576595.6734 0 1489247.313 2838512.635 3515067.496 805033.0971 2588687.031 2293515.86 1317940.603 0 1454443.074 775059.8166 503337.0663 0 1718699.291 762073.0844 794877.8987 5985256.283 4585739.139 1651529.459 586628.7584 985961.9059 3256074.702 5219852.124 1147910.533 1975348.04 4448291.135 0 3054831.876 0 2590596.44 581332.0309 3266324.019 2013172.051 3284944.618 2037949.481 955075.1884 2062801.24 0 1070471.836 0 707852.5783 666046.3679 2162295.638 603423.9314 1418066.614 701391.5669 1844250.096 940605.3535 1058962.519 1267180.026 1889710.209 814457.5375 0 2882597.305 5954288.821 0 0 1072997.823 885602.1695 966020.21 2212606.006 1073636.376 0 0 5382432.056 3460582.531 920949.8096 827642.9805 1050196.559 0 0 643370.1679 0 3552443.105 0 4554597.955 0 0 2171330.932 1821799.47 613809.0895 1061892.046 2091331.138 1506650.108 847883.3502 874804.358 1425329.765 2052095.885 1083891.263 2102798.094 C19681 4-(Hydroxylamino)-NN-dimethylaniline;4-(Dimethylamino)-N-hydroxyaniline M+H Unique NA 153.1023 30.5 3 153.1118_71.4 0 0 0 0 819500.0623 817878.556 0 0 0 0 0 0 0 0 3593799.381 0 0 0 4001806.888 0 0 87481.40066 0 0 664419.3869 720858.9725 0 0 0 0 0 0 0 0 0 2371281.581 0 0 0 0 0 0 0 0 0 759288.9042 0 0 0 0 453973.9032 460078.1347 0 1125575.22 0 0 0 0 0 0 0 0 0 4339013.701 0 0 0 0 0 0 0 0 0 452431.4326 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 462659.3191 464183.1561 0 383541.5628 0 0 0 0 779866.9741 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21538.99199 0 0 0 0 893650.9916 0 0 0 0 0 0 0 0 0 0 24448.69377 32163.41218 236625.2822 271452.8953 0 0 2719773.907 0 0 0 544631.0773 0 0 0 0 0 345846.5634 0 0 0 0 0 373188.2216 360758.7686 0 0 0 366122.5633 911950.5855 0 0 347141.2922 319975.6692 0 0 0 386456.4808 406067.9978 400798.6401 0 329198.6856 353661.4411 352327.0545 578107.7183 0 479389.6447 295512.7711 358523.9493 361149.9262 0 0 0 1043549.577 C00179;C00583;C01149;C02457;C02912;C02917;C17984 Agmatine;(4-Aminobutyl) guanidine;Propane-12-diol;12-Propanediol;Propylene glycol;4-Trimethylammoniobutanal;Propane-13-diol;13-Propanediol;Trimethylene glycol;(R)-Propane-12-diol;(R)-12-Propanediol;(R)-Propylene glycol;(S)-Propane-12-diol;(S)-12-Propanediol;(S)-Propylene glycol;Istamycin AP M+Na;2M+H;M+Na;2M+H;2M+H;2M+H;M+2H Multiple InChIKey=QYPPJABKJHAVHS-UHFFFAOYSA-N;InChIKey=DNIAPMSPPWPWGF-UHFFFAOYSA-N;InChIKey=OITBLCDWXSXNCN-UHFFFAOYSA-N;NA;NA;InChIKey=DNIAPMSPPWPWGF-VKHMYHEASA-N;NA 153.1118 71.4 4;4;4;4;4;4;4 153.1274_17.6 2716208.195 2784707.356 1909987.66 1474052.383 1689036.014 1115422.048 800127.7174 2621703.253 319708.5615 385285.2288 252724.5012 318812.5468 308031.1227 512175.0656 564908.7786 420708.4491 1870475.038 529771.5402 456533.4833 322516.6158 466897.0767 490406.0875 1065543.279 464756.8552 1205216.181 1519347.549 405493.1451 1144013.737 298893.6301 426468.7092 692115.2383 411756.1948 405227.5905 3329154.885 389024.5812 493571.8512 263882.9015 350375.7081 372473.3797 313704.799 303057.5449 398875.4036 547333.892 276783.4236 1433127.725 1412072.309 1733847.426 1659790.421 3410537.39 2770557.891 1890696.168 2588937.928 1826160.929 1453097.553 486236.7221 1704549.832 683181.5797 789822.8259 804136.2793 444166.6518 434397.7566 519049.2468 552067.0039 1805109.874 794611.5849 375504.6807 425371.8552 383320.403 449211.7349 451268.39 457812.45 345570.1742 1565981.938 1720497.352 260422.489 1074480.342 535554.445 405175.5023 1999877.708 386594.5979 266219.6585 0 297544.4637 370636.2534 403816.811 331131.1566 328575.2756 545305.155 253251.474 363198.5226 322274.1174 444077.0249 2136560.407 2104425.063 2178369.39 2712009.9 1892577.466 2845351.364 1526907.995 3616908.672 1873054.656 1787205.02 583617.2962 1792210.227 1183967.55 321676.3651 372564.707 589570.4341 433025.1679 635390.3415 576985.1221 369740.957 492487.3549 453552.2917 439758.744 487509.8244 604321.2175 457794.9552 0 421962.0803 1669845.339 1628367.827 348968.3208 447814.1262 498084.7504 902451.4818 452843.67 496361.1534 452149.3639 462568.25 441461.822 369806.0929 689394.4715 289860.206 431422.299 410051.5098 796405.412 783488.9327 457316.3374 454580.6282 1882340.701 2338900.163 1567993.26 1452420.165 2780418.713 2165072.318 1783760.259 1986801.914 1557313.362 1173158.712 574110.9451 323481.5054 299121.8317 310133.4959 643397.0103 561985.4677 376590.283 436591.6124 465629.5238 344301.9005 500432.4914 354288.5014 395524.3695 394505.5927 551441.9602 953181.3257 425967.86 1070717.842 1308500.34 892142.73 400597.3601 401533.1185 317911.3295 487002.0182 455756.449 421836.5445 467417.8376 439143.5465 1088120.99 768397.7769 2328618.346 616882.3742 495921.3996 493084.7257 359541.3958 1296214.373 1212272.714 1495584.735 1414917.583 3100351.919 4565466.441 C00808;C00809;C00964;C01123;C01499;C02213;C02452;C02759;C04435;C07271;C09847;C09859;C09885;C09893;C09906;C11387;C11395;C11398;C11401;C11408;C11409;C11412;C11415;C11938;C11941;C11942;C11951;C17623;C18018;C18369;C19081;C20260;C20425 ()-Camphor;d-Camphor;(-)-Camphor;(-)-trans-Carveol;(-)-trans-Isopiperitenol;Geranial;trans-Citral;()-cis-Sabinol;Sabinol;Perillyl alcohol;(-)-Perillyl alcohol;p-Mentha-18-dien-7-ol;(-)-Perillylalcohol;alpha-Pinene-oxide;(Z)-2-Methyl-5-isopropylhexa-25-dienal;cis-2-Methyl-5-isopropylhexa-25-dienal;Limonene-12-epoxide;Limonene oxide;(4R)-Limonene-12-epoxide;cis-Citral;Neral;Fenchone;(1R4S)-(-)-Fenchone;()-Piperitone;d-Piperitone;Pulegone;()-Pulegone;Thujone;(-)-3-Isothujone;(-)-3-Thujanone;(1S4R)-()-Fenchone;()-Fenchone;(4R6R)-cis-Carveol;(1R4R)-Dihydrocarvone;(1S4R)-Iso-dihydrocarvone;(4S6S)-cis-Carveol;()-trans-Carveol;(4S6R)-trans-Carveol;(1R4S)-Iso-dihydrocarvone;(1S4S)-Dihydrocarvone;Myrtenol;2-Pinen-10-ol;Pinocarveol;trans-2-Methyl-5-isopropylhexa-25-dienal;()-cis-Isopulegone;(-)-Pulegone;p-Menth-8-en-2-one;2-Methyl-5-(1-methylethenyl)cyclohexanone;Menth-8-en-2-one;dl-Camphor;Camphor;(4S)-Limonene-12-epoxide;()-Thujan-3-one;()-Isothujone;beta-Cyclocitral;266-Trimethyl-1-cyclohexene-1-carbaldehyde M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;InChIKey=BAVONGHXFVOKBV-ZJUUUORDSA-N;NA;InChIKey=WTEVQBCEXWBHNA-JXMROGBWSA-N;NA;InChIKey=NDTYTMIUWGWIMO-UHFFFAOYSA-N;InChIKey=NQFUSWIGRKFAHK-UHFFFAOYSA-N;NA;InChIKey=CCEFMUBVSUDRLG-UHFFFAOYNA-N;InChIKey=WTEVQBCEXWBHNA-JXMROGBWSA-N;InChIKey=LHXDLQBQYFFVNW-UHFFFAOYNA-N;InChIKey=YSTPAHQEHQSRJD-VIFPVBQESA-N;InChIKey=NZGWDASTMWDZIW-UHFFFAOYNA-N;InChIKey=USMNOWBWPHYOEA-MRTMQBJTSA-N;NA;InChIKey=BAVONGHXFVOKBV-NXEZZACHSA-N;NA;NA;InChIKey=BAVONGHXFVOKBV-UWVGGRQHSA-N;InChIKey=BAVONGHXFVOKBV-VHSXEESVSA-N;NA;InChIKey=AZOCECCLWFDTAP-MDWBIBFBNA-N;InChIKey=RXBQNMWIQKOSCS-UHFFFAOYNA-N;InChIKey=LCYXQUJDODZYIJ-UHFFFAOYSA-N;NA;NA;NA;InChIKey=AZOCECCLWFDTAP-UHFFFAOYNA-N;NA;NA;InChIKey=USMNOWBWPHYOEA-XKSSXDPKSA-N;NA 153.1274 17.6 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 153.1274_266.4 2657050.132 2293682.236 353666.3488 1131513.243 1906483.434 1595726.955 1702935.77 2655750.051 1923004.107 1317037.336 1824834.76 1704203.149 1725360.168 962767.5726 2041651.459 1386355.03 2008631.054 755713.6765 1426899.958 1544532.948 2083237.428 1880561.553 508323.5477 2065833.491 2036918.153 1509583.075 1344803.198 2277315.897 2327565.251 1730044.133 1816640.403 2086580.003 1412169.335 2116717.395 1802134.253 2053680.082 2310755.559 1779509.192 1134794.715 1464689.529 1879003.005 1594331.06 1147016.399 1541367.657 1376110.147 987291.9803 1267255.289 1803485.254 2071868.6 1984160.001 2218013.781 2500760.814 2625923.538 2034966.933 1589639.096 1914202.791 2006876.461 2369094.223 2235020.39 2558984.674 2715653.225 2162155.181 1682445.302 2426973.249 2802593.956 2256251.666 1432823.616 885925.0936 1299277.23 993208.6276 2083595.414 1379402.243 2222830.961 1985769.626 1649151.136 1818082.281 1120377.085 1337270.133 1430234.963 1808601.747 1085849.613 1904753.142 1445657.435 1381801.987 1013401.503 805513.1188 2062528.61 918139.3298 1415782.223 1011785.581 1350744.144 1529425.994 1205549.268 1429274.525 1476921.879 1010099.793 870297.8195 2391669.234 2350682.704 1444716.261 2735902.665 1445708.794 1675070.391 1612116.506 2272579.132 1984340.237 1884196.147 1903597.006 993206.7425 2800751.422 1519095.122 1782166.088 2169622.346 1194719.719 828993.1343 1698616.742 967549.1283 1370743.858 1143162.551 1325212.732 935135.0078 1919285.541 1538856.374 1354229.631 1760534.738 1435140.092 964020.2919 1685572.125 2282281.883 1972578.481 1398354.41 2153663.613 1880094.784 1279943.675 1679014.203 2281705.873 1209405.655 1709082.088 910949.1615 1626341.789 1253031.845 1438486.989 1177186.248 1136039.264 1789821.449 2845876.956 1532371.707 2153283.095 2002501.223 2519490.366 1931867.828 1727924.481 2145082.332 1167306.165 738284.1826 690023.3245 1265930.956 1598346.361 1149695.473 1563600.937 1732445.888 2155813.344 1182423.298 1147516.761 1611827.359 1770094.211 2208612.212 1772952.015 1341096.826 1055919.438 1856500.669 1100372.214 2574411.781 1504993.196 1950116.616 1626149.587 1354577.004 1887565.916 1274694.998 2109864.639 1645511.816 1425377.251 1488566.253 2393291.514 1192187.633 1606225.718 1698970.918 2584588.123 1674813.022 1696909.659 1578900.501 - - - - - 153.1274 266.4 4 153.1638_25.6 1308572.842 3945804.156 0 0 410294.585 757877.021 1141312.478 4395988.802 952704.5404 1390977.27 1445278.942 2273615.449 13033378.36 2980228.423 5928117.952 4428044.045 2484026.423 2626210.742 1365009.797 7847021.783 1285635.176 4680440.056 1169144.495 3001633.24 436701.5837 633222.3851 861281.0847 0 1508481.599 0 3904179.743 2589075.809 1612392.951 1297820.927 4103376.997 0 1692805.046 1611339.233 1494339.098 2187173.445 1514765.23 0 2960619.151 4211499.972 0 581219.6777 0 0 0 1456980.878 0 0 649192.8946 978525.5682 2239357.06 1398118.048 1544496.804 1463119.983 2155020.133 2341570.072 1747151.107 1576776.783 3418514.921 1736604.228 2343171.478 6128586.435 9681280.045 2113315.746 7010519.001 1946055.078 0 2172166.193 1260650.854 817369.5234 3089835.688 2700766.327 8475401.216 3304712.955 7342938.659 4500236.937 3282518.826 1693499.992 1342842.666 1454461.606 4322154.297 1447286.902 3262304.071 4172152.088 1097145.089 1631346.525 1789835.846 1767389.104 1249133.53 1062472.717 0 0 2060623.646 4542743.577 0 0 661901.5736 433425.9469 1614635.344 983909.1012 1200730.298 4112010.149 8730993.678 3486102.291 3055733.303 4578759.1 2150734.32 1421868.538 3717035.498 3034655.444 3133767.778 2674173.721 2181887.915 6538874.182 732856.7711 3127651.195 872727.6682 2001989.518 2053334.034 2123982.938 2026861.237 1139689.911 2628242.024 2101422.068 4253754.567 3633604.721 1394281.128 2168311.373 2259038.862 8006070.534 5186333.862 3643070.055 1380382.187 6522316.058 1243236.808 3797921.202 599932.8879 415296.2279 0 0 6996488.798 2237683.203 0 0 216023.6536 241830.5842 486941.5363 880659.1769 1272967.457 2244576.317 1634718.896 1691881.712 0 0 3638326.213 1567410.903 1823686.074 6255178.294 2897685.689 10825212.31 0 4361729.737 3932413.493 755781.1946 1104119.204 5122334.167 538495.7409 0 1641374.049 0 1259022.884 0 2130563.383 4456807.785 0 4962634.004 2989634.98 2656509.636 8708217.231 2973689.137 3466219.687 74535.62134 355323.2407 0 0 0 1585325.193 C01875 2-Undecanone;Undecan-2-one;Methyl nonyl ketone;2-Hendecanone M+H-H2O Unique InChIKey=KYWIYKKSMDLRDC-UHFFFAOYSA-N 153.1638 25.6 4 153.5206_190.9 0 0 0 0 4724886.719 4557261.527 122583.4132 751372.019 1460854.109 2528508.083 2350150.857 1431193.187 1096618.518 1835461.623 605585.5942 2265101.05 967680.0972 180837.3922 1048111.07 621741.0778 1609323.819 3368237.18 1194612.915 797440.872 3741221.796 3724875.915 512098.12 1004673.61 1258260.15 935924.6237 1131610.739 925357.3175 1328830.187 678583.1464 1256117.03 1176420.498 858657.2683 1235890.45 549558.1143 1089310.305 690839.4635 1708633.82 1876110.72 1586760.03 3112852.303 3106644.736 0 0 0 0 0 0 1784121.287 1155495.086 1045986.455 1685798.14 971397.2004 894108.8998 1254758.358 693774.3077 3209378.528 1417566.083 2910533.956 1588081.647 783281.264 0 3082903.718 1057417.578 1635801.396 891546.0712 1409072.945 727497.4995 823864.4699 733065.3061 749041.4868 1653315.051 1019689.734 0 877535.743 987861.6807 2263758.79 1174919.883 1473624.516 1130012.694 826442.93 936190.5007 539485.7734 1179941.33 672629.2969 2217793.123 1200609.951 1026257.215 3000419.046 2715286.314 0 0 0 0 0 0 452989.3479 396915.8545 1992551.921 821667.092 942947.6169 896337.8943 449982.4933 554023.1391 1302509.204 1046349.523 1483361.949 425264.5841 4097523.089 1836739.496 1055151.091 321556.778 421373.9228 1500387.177 1741944.494 1307480.073 511113.7595 433410.0316 1406844.452 679919.0989 1372352.527 2574421.741 791240.5042 1712594.638 3694170.923 1813294.721 3182562.432 508016.5254 1223062.195 305093.8145 3390280.467 665893.7733 498380.6861 1500401.082 2046710.066 1993203.696 2975517.897 2510287.096 0 0 0 0 0 0 0 0 1478158.383 0 0 2240440.985 1273727.501 1764795.018 846356.8692 1356527.826 94379.82951 436984.9142 2494686.281 3370267.602 2417057.869 1562624.028 1002629.499 1790404.722 405137.1259 0 0 2193375.723 1723478.58 1316552.278 168284.1627 1541716.6 3004169.132 3305731.516 2391671.211 486985.0915 2406488.053 1902593.445 2445879.823 993103.9426 1012148.514 835950.9036 1552257.963 1159845.331 1123605.308 0 0 0 0 C15297 24-Dinitro-1-(3-nitrophenoxy)benzene;24-Dinitro-3-nitrodiphenyl ether M+2H Unique NA 153.5206 190.9 2 153.5475_146.3 306821.9703 353920.8409 0 807158.6671 0 1159939.467 706493.4266 0 0 0 611972.1511 0 0 0 0 0 0 0 0 0 0 549167.5294 1030538.377 0 1747022.322 1163869.673 0 0 820798.8234 0 0 0 0 0 0 0 1151046.073 0 1194426.505 762489.49 0 785035.4175 748173.098 0 1174196.299 1156090.144 2201167.883 1234380.538 2176035.397 1795404.061 947278.7626 1643837.34 836374.0744 618907.1699 0 1726380.258 708263.3987 1265487.491 534149.6612 1058310.165 685457.3143 934700.7505 0 0 1077254.904 1177791.764 1232979.577 881578.2553 844038.2554 737212.0365 480418.6208 1809059.584 907278.6748 972799.2445 1215144.424 726500.7233 1932766.986 991342.8684 1290271.303 916295.2961 1162672.419 996583.4425 1167741.691 712214.6252 1329774.756 1591582.458 1283660.313 824986.3648 865334.6963 1530617.607 1464707.906 1048361.78 1203170.199 1262784.725 2174316.458 2181514.316 1626210.852 896603.9114 324772.7847 603141.5264 726165.848 472215.5092 1181416.539 758007.3973 1031292.024 1613642.029 1044433.908 2052037.009 1182178.311 1146664.066 1416027.895 1777343.781 848764.9594 1019772.662 367077.6199 1378060.24 1432060.419 1210018.867 1145281.382 1320935.594 1211213.361 1014537.544 1169851.538 1153374.648 2115747.904 1630160.239 1307772.487 1469451.11 1968840.824 2251308.411 973301.1808 1348155.049 1734421.602 1796024.477 1317087.292 1178116.466 877003.1162 1341846.389 1117537.175 984236.0667 909750.303 495344.0081 1162016.705 712492.6391 265265.9102 1887185.868 906191.9048 743674.3469 370074.159 974942.2642 1280311.279 1537210.061 1347036.465 973484.3879 628989.8076 1164478.645 1636399.645 1435136.913 1908836.647 1322680.723 1386849.087 1427122.401 1114239.369 1482576.734 0 1199826.954 1386921.427 937581.9339 798705.7164 454945.2661 1411862.465 1439436.125 1718366.768 1082437.798 800733.6597 1902120.794 927790.0724 1537493.191 921960.2978 1655546.559 1156483.862 1194944.522 1007357.86 1149850.386 815255.3123 774696.0995 622582.0051 1514811.653 796619.278 938005.2442 756128.2518 - - - - - 153.5475 146.3 4 153.5568_132.6 0 0 0 0 0 0 0 0 1104053.448 1922901.965 1543957.106 2420003.136 1284636.23 1328494.036 470225.1813 3166328.559 0 0 0 0 1569044.535 1469081.286 375469.1529 0 0 0 0 449604.3785 1224563.281 1468046.469 494574.1363 0 0 608532.5999 0 3571709.767 711322.7762 0 0 373697.7174 1068661.582 1229936.167 1504313.848 538714.7679 0 0 963441.0166 665034.5805 526798.9948 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 774460.9588 746279.0505 923958.6009 801046.2332 799925.578 787628.216 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1488637.1 1476172.159 1729509.003 2086874.301 2065216.857 2143429.963 0 0 0 0 0 0 0 0 0 0 0 0 0 1159832.595 0 0 0 0 0 0 0 0 0 0 0 610140.8951 0 0 0 0 0 0 0 0 0 925534.803 0 0 0 2238689.388 1932701.299 2253731.569 215171.13 C07943 Entacapone M+2H Unique InChIKey=JRURYQJSLYLRLN-BJMVGYQFSA-N 153.5568 132.6 4 153.9485_141.1 0 266201.7483 0 0 0 636634.5724 286691.0124 746366.2758 653411.2497 811768.308 461591.1977 898447.3587 554108.0159 892297.0104 377744.4939 894917.0517 640606.0616 332835.1249 519412.5449 220885.6136 751047.4805 588449.1249 470193.6123 198681.192 903360.2726 963800.6697 382644.6609 387714.2192 900819.12 768525.6586 1319849.539 718419.5463 659986.3509 726808.9471 854384.0964 1320470.735 1044719.85 713606.341 273581.0333 398857.5031 735358.9581 603234.8881 676405.1253 675058.2097 878218.1302 793999.2188 0 0 0 0 0 0 596089.9153 368472.9 708346.6656 393465.0655 926908.3195 575952.3082 360892.336 907406.6453 639742.0553 783479.9176 1168416.622 857216.1423 405307.1905 472631.8338 641169.4615 470365.5631 823821.1556 418063.9247 390034.673 572153.7226 581555.4041 509924.239 408113.3966 870983.0784 572554.3198 485614.5875 608774.1451 355104.941 612392.0771 452631.1344 566446.9331 721465.9221 634132.8835 1315679.659 959835.4702 354347.8972 403669.5618 665716.879 664290.2829 829963.3769 728783.2017 527830.005 0 0 0 68025.04294 65556.13468 0 434736.4033 563016.9999 790011.984 532100.0406 833322.1001 679093.1824 618786.0469 490196.5985 515061.7139 562038.3336 913346.1849 365870.0681 990592.1917 862160.029 617457.5391 318144.1967 714039.1966 414680.7339 689940.1736 705946.4522 414951.4559 428567.6279 623987.9127 290334.8208 624552.5523 856415.1305 419979.8308 552066.4226 1653461.649 1276543.561 959441.6871 594225.6526 374550.0124 577319.8271 786695.3219 373460.1339 529837.0336 458005.1487 570964.8509 735940.3511 406442.7782 643639.4056 0 0 0 0 0 0 322288.7514 412595.8413 540956.269 455499.5658 467208.6535 362417.8262 652643.0088 735045.4236 570368.0708 752452.2881 729844.6596 1084884.125 504512.9722 785594.8166 774912.5445 772356.9267 433191.1028 1350699.685 660825.8488 393992.6832 436507.3451 706187.3727 1383497.363 293603.4943 319403.5726 669843.9206 286716.0557 791908.609 675621.6467 741318.3203 726938.8487 845109.2273 667858.0806 568880.3487 517159.7154 1039037.746 684194.2862 358171.6654 301767.5444 0 0 0 227782.6598 - - - - - 153.9485 141.1 4 153.9485_290.1 926283.7672 108010.9836 293898.767 0 576850.6431 877645.2568 1368239.722 1259296.964 815449.1178 1314700.529 1101411.87 1417515.071 1680302.014 956141.7945 1053091.918 1076151.534 1612545.004 1084225.29 1100589.901 1175798.283 1022953.971 724291.1399 1356156.468 1093773.143 1395675.205 879992.4698 1403770.644 998181.2008 909487.4629 1284428.598 891293.227 951579.6843 872864.937 1264676.874 872568.6167 1210618.147 1047587.475 882437.2516 567008.1377 1235936.302 875548.7765 440067.9495 961764.6537 911587.0009 641561.0574 842204.1207 0 0 0 304977.0139 40844.5729 246289.092 1037492.892 1009542.578 945683.7536 1502459.09 1078978.743 1100796.389 1130208.09 1500206.147 1236638.318 1369589.795 925979.4444 985098.5614 1261145.604 1266733.947 1258264.78 1040018.512 1278317.415 1199753.944 1211656.854 971126.6712 1296412.136 1109784.09 1089811.574 950820.6145 984227.2309 1278452.895 1044145.812 936399.6487 1467311.532 1020605.793 1256162.79 1114762.778 743048.8797 757225.3641 647792.5879 1223213.502 1256100.896 1122027.074 1159272.84 963477.6003 531419.7713 901349.0579 158693.0463 89837.48225 0 198650.6329 108325.1701 227162.9553 1071617.238 1119101.831 1395117.827 922922.5754 952861.7266 827287.735 1077141.162 958917.9132 744778.6746 1190679.457 1048138.74 1268302.077 1184619.166 1153720.338 1024851.656 938028.9012 1088373.894 1108439.793 1223455.475 1239484.912 1075783.921 1147964.89 998778.4496 1177861.878 1130157.515 1213751.622 1343754.977 1207211.493 1334377.607 1261211.962 740622.4388 1252583.08 1292687.267 1186209.051 1251812.578 1221205.907 1186608.667 1229883.294 960803.3122 1154084.135 1264162.632 839315.4091 331341.9777 51850.51114 217695.6628 214935.8709 112182.1009 171871.4069 978421.3361 1146342.102 1145969.862 1506268.045 901022.0042 1234076.293 1146505.801 1206894.743 1095002.132 1133325.365 1265067.38 1186326.015 1269007.073 1174991.467 1724751.125 894609.5209 1279153.078 853318.3928 837256.286 805789.7816 1069732.459 1379166.089 1232627.801 924643.3929 1455889.482 1026181.458 934394.9176 1200769.37 1071918.504 947902.3852 1077700.804 1084236.699 1043908.984 1177432.721 1157757.588 932233.2998 1142536.576 821099.3873 1056179.783 155905.9148 105358.367 44325.38713 430438.66 - - - - - 153.9485 290.1 4 153.9591_288.8 970848.3311 397620.0174 617689.5831 503493.5873 452943.6133 658492.0602 964330.5417 1121143.075 753368.4474 1022033.619 610047.4952 894718.0163 758344.4167 935636.719 650036.3939 590501.7181 585447.7416 937017.5511 1050403.633 961817.8198 522655.48 978260.5857 1000120.664 932330.0514 878123.6861 757235.0392 909901.6727 377455.1564 431435.8766 420349.9541 501494.1948 859633.1004 824564.1524 797812.1331 913539.2164 612020.4491 765868.1849 965469.7609 1040246.729 947588.0502 1025952.303 630701.8645 713793.6675 570922.6964 384672.6547 551876.6366 412645.827 839420.8591 314216.971 601120.1034 617459.1202 596033.6872 683204.2028 815102.977 1393602.492 797109.931 692945.6268 605028.7852 865099.6914 721998.5467 762612.5722 1166093.484 924895.5408 1381649.164 675020.9791 696193.4806 848112.6713 1121574.339 1181517.317 1272241.341 851735.2912 966507.0425 753630.2988 668294.7832 724524.299 831001.323 612725.7392 514140.5333 587380.9372 668251.3218 307398.9808 354555.3816 869300.8475 629620.849 576727.8912 679657.8186 556688.2377 754427.2111 668699.1173 491928.1628 642844.5337 639507.9758 572140.9255 459526.5728 501705.5672 407663.8655 732712.8662 673276.4668 733281.0542 685023.2649 788690.0631 762675.7411 959433.6071 809721.5273 734303.2304 662987.6842 804356.0057 827545.9993 743955.1093 440822.7018 895929.4611 791805.9545 1087016.597 585521.8244 258515.1633 535555.5924 578216.8972 809295.3196 1028672.294 793445.7706 721447.9711 819362.9718 811023.4273 806755.3304 621083.6807 1002164.341 724013.4445 692422.5037 642237.5492 893003.798 647519.3945 473651.5312 1002584.93 743809.0268 1246355.273 561489.2479 645176.8574 547708.9333 677788.1683 575245.8843 646448.2566 551193.6429 444215.9091 321653.0999 291109.0167 685794.684 623348.7292 613481.5204 705377.1823 764944.2116 802772.0931 838707.9585 743052.7676 1003865.996 1028957.168 625788.8607 700929.3047 1117791.073 1199078.402 454972.4925 667368.7318 863709.034 0 0 0 658879.728 612989.9506 669727.8146 673738.4062 973417.6936 579650.2826 680882.7554 844855.974 620826.4181 717427.8055 501511.7905 432957.0251 470456.5651 880388.8577 736810.5093 957737.9732 374416.1101 582390.8598 448560.2204 692219.396 393711.3567 666470.7876 800194.3672 409019.007 726696.0078 618325.9712 - - - - - 153.9591 288.8 4 153.9824_278.4 1012544.803 577489.6187 323645.95 0 1001521.959 522739.6307 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797357.7733 770660.6574 679618.1722 535548.0899 0 675860.6486 598375.5657 491900.0115 380784.5037 274994.3437 459914.5572 309098.7888 851292.6916 845815.0339 1360991.609 1379534.544 1888902.933 1132959.081 500484.3185 1171646.56 944932.218 612417.9028 849311.0938 0 707617.4272 695691.3329 626155.2277 553733.087 890577.2406 727540.572 585780.5644 795050.7211 665486.4903 719093.658 989004.7126 996327.3603 1024286.811 661380.9949 766395.8665 609316.3567 674359.3223 1435717.632 699669.4456 1611543.615 697370.2739 1015466.973 921035.2787 529055.3635 614899.6107 573690.3837 906896.7665 654141.3717 0 0 0 713095.2311 95961.64616 643323.6732 583855.9981 1723620.831 807502.64 538169.3841 1490047.584 925008.3904 485806.4361 1000074.552 930522.5998 812484.8739 798187.2528 592010.0721 1159407.051 0 1037035.901 1427499.481 802558.2692 535845.135 553145.2943 709297.8396 357634.6701 0 685342.9823 929035.3941 553357.8682 911620.023 1153064.994 873396.7531 547195.9305 1316622.466 291860.6369 1033941.951 325517.6253 1056556.457 0 1247738.255 583950.1148 525783.3052 0 0 611694.2501 538804.4012 - - - - - 153.9824 278.4 4 153.9869_61.5 633830.6935 3060806.206 2750049.715 3117952.486 1417253.307 1120570.366 488427.0193 702274.5196 2719373.27 3867491.778 0 4042126.803 4668678.642 0 4322769.672 0 689882.7177 3707198.002 666419.3283 7749641.756 1484574.243 783382.332 1192922.744 609444.8443 936548.6054 2059424.005 5630891.661 493879.8468 2452070.363 0 2060067.381 640486.7894 1281724.506 830220.7974 908276.282 0 0 1264789.572 625904.5767 608142.2235 3629919.744 2510444.75 1045059.752 2598604.861 1174569.796 862696.9708 2640535.73 2471220.545 3822866.32 4856942.533 5562133.084 5458399.698 719288.1027 909547.2456 0 275027.2893 375510.3678 4505570.056 411686.6265 0 3796974.828 1267483.48 2853716.444 0 1939160.086 424219.1751 0 3598429.57 0 2806941.529 348318.3684 1496392.167 327082.0136 2528297.034 1099793.043 1559770.982 1973339.709 0 0 2918713.84 3785408.328 243620.9244 0 1325292.871 0 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- 153.9869 61.5 4 153.9933_283.1 17829104.61 9900711.749 9746017.483 3015017.198 0 0 12256333.83 8156957.969 0 0 0 0 0 0 4213255.123 7789242.015 12364532.49 9079557.055 10102349.5 2976761.237 0 0 0 6410190.423 0 0 10754447.28 7340416.787 11894726.77 11702172.5 9247997.077 0 7746619.625 5867194.166 0 0 0 0 10726645.41 0 0 0 0 9402050.897 0 0 3410744.034 3500735.181 3777401.801 4723510.462 0 6510531.142 13298379.27 7458104.092 8832583.375 7253040.444 10744116.48 10156126.02 7214783.071 8845742.001 6601971.779 6941761.263 13859809.83 17306386.95 6236933.708 6143971.255 11279906.64 11468496.37 9529302.548 5802987 8732496.973 2752982.77 8530879.169 8641152.438 4576711.644 0 6169120.113 6763828.526 6884947.368 7399228.69 7467484.884 11055542.87 12089354.89 7869729.135 8995745.006 12558856.39 8143683.946 8126198.892 5592301.603 0 2672153.961 0 0 0 0 0 8206192.121 6447020.031 7898238.945 5428527.876 9172888.918 8017333.395 0 11065921.05 3505178.725 12027528.37 13992622.11 12307171.97 0 4265657.466 14370943.19 11179971.3 0 8673411.177 7598903.485 8051702.916 4265892.769 0 0 9614013.928 9868506.553 7625204.142 0 6989370.619 0 0 7535688.383 0 0 4396251.211 0 9237532.233 0 9937766.13 0 0 7581042.624 0 0 0 0 0 7887746.069 2932512.238 7072402.224 8778436.199 4051549.402 5500557.715 4672174.7 9044652.327 4032513.802 9308063.232 4700206.128 14107080.27 0 0 0 16937056.88 12589045.45 0 0 0 0 0 0 0 0 8535157.713 10953499.7 0 5615286.106 7292255.123 7496647.653 0 0 0 0 0 0 0 0 0 0 5240017.399 0 5157293.88 0 6032093.617 6594104.38 12381092.68 9562992.683 - - - - - 153.9933 283.1 4 153.9944_195.2 11021779.52 11065475.96 19775083.96 12312973.37 166510576.4 170812876.7 25407979 42498555.71 56630912.16 88720539.59 87033632.31 63576126.35 51696676.77 74720113.56 35067834.03 49784857.85 26489193.8 27018820.75 45107235.71 40460422.82 72032788.97 113829251.3 87422168.33 56461730.69 155616883.2 187001383.3 34963150.58 38785160.2 35017022.47 22290571.23 27020465.38 48748282.92 61726897.25 42397886.13 62723394.02 60005743.69 52277432.83 62702206.53 36262087.67 60775998.82 41326090.02 55219875.82 42359069.16 43385858.16 110995493.7 171313437.3 14834559.47 15402421.26 8037159.679 0 113852098.9 110667893 33902606.83 36292934.87 43775537.67 0 30009981.55 17665801.43 25624580.84 40742402.62 0 49919867.35 141095945.3 35732179.14 39475165.76 0 18801485.68 72802189.93 46885279.1 32636822.51 43924088.69 51366616.79 31010715.06 30986418.92 46472105.25 88577475.26 38713570.82 0 21526085.05 30110078.17 16268167.39 0 34425838.72 50696093.46 57890774.47 41925655.6 53909180.76 48319535.28 49746329.82 112253726.4 44236417.78 70637370.81 205488635 163137111.1 65696538.78 87009335.95 32845475.56 0 10966428.28 12210120.73 14276931.69 26760721.59 87891629.16 6454620.336 54026973.42 47555880.9 38773604.97 40829291.83 81755298.46 51951811.01 39999723.84 6759660.629 80683007.61 39361079.53 11887339.42 8068034.49 18265290.37 93747720.27 87675221.38 75379627.77 21848498.65 12007467.7 74486951.68 41611689.35 75183782.66 127872342.5 58994334.4 71806899.89 99907659.76 41282566.47 79074169.48 38403848.54 70607858.27 32501962.44 165264039.1 56620726.28 55450833.18 77521248.3 133225408.7 121008070.8 169599757.8 122049943.1 0 1644211.034 0 10055779.83 9513995.094 12171436.51 8141023.115 9137827.005 92175826.35 6634368.968 13399243.13 16865438.23 87085550.8 78257700.04 44367547.9 46913315.12 12906619.63 40876956.43 128948750.6 134240563.3 119962098.2 100875738.7 81870129.44 93757451.49 53053004.59 8412352.768 7404666.51 77236783.98 53623130.29 31979503.75 8723602.732 74314645.61 144365538.2 131409227.6 119872871.3 53303747.89 151948101.4 107619316.2 132231007.5 77154029.27 55676312.27 58907563.67 56767363.86 60309532.16 90512432.1 0 10420979.51 14579853.4 19808145.56 - - - - - 153.9944 195.2 4 153.9982_247.8 611957.4385 709467.7696 675940.5706 0 0 326511.0003 0 429741.9601 508194.8279 505818.7228 0 1046605.469 695545.5217 908918.6232 0 638444.1202 713720.6977 949783.0748 253518.7011 772001.122 0 0 0 1048853.072 495871.9777 0 269725.3663 160234.2085 781928.8348 385479.5004 1466280.036 360246.4419 1109001.567 0 0 0 676159.2323 1128463.569 1239673.458 248038.6836 388115.2489 990314.3939 441575.9473 473293.7 505171.9065 0 0 1659933.16 0 0 0 0 559677.8227 0 537176.2713 120692.0006 569522.7406 335145.8818 325662.4156 0 1124014.768 774472.0437 301094.8019 1866422.368 459587.3692 652357.0603 1171119.241 929167.7302 450050.3951 849698.5877 0 716385.1536 0 0 0 777667.5971 883250.26 0 0 258814.0527 0 1728552.567 259484.5402 342770.2195 939536.2616 588457.641 184447.822 0 0 0 0 0 0 100635.2531 0 0 303333.218 0 0 0 0 0 1558414.193 909018.3484 0 968970.3367 615913.3561 496299.9886 0 0 1042545.811 0 241193.1542 560481.3536 0 504364.73 0 0 0 175372.2131 0 0 192932.4389 0 0 0 0 288033.2639 188302.9678 0 0 0 2513213.202 542596.9521 769662.4833 0 0 804336.2079 0 591829.969 0 440577.377 0 0 0 0 0 0 0 0 661642.647 1905509.356 0 494332.9933 0 0 449528.3993 1144679.984 0 0 0 0 0 1532303.416 0 0 0 0 0 432336.6424 0 0 0 0 0 256421.6282 920258.2524 0 900789.2602 0 0 0 634515.8063 0 562127.1659 0 0 0 0 1355079.884 0 C01962 Thiocysteine;S-Mercapto-L-cysteine M+H Unique InChIKey=XBKONSCREBSMCS-UWTATZPHSA-N 153.9982 247.8 3 154.005_281.3 10786234.3 2485715.229 2311917.301 0 3692116.266 3078834.372 4946487.803 4264251.198 4722018.855 2787340.549 5003028.647 4843428.056 4942189.319 4767203.866 5154590.385 4355139.762 4140422.717 8524927.04 4987292.562 5722273.482 3925924.204 3335107.8 4082025.075 5322505.977 2990296.56 687337.9058 9181712.613 5694818.41 2210641.46 5246054.525 5046729.034 3959041.043 2097150.642 3865876.074 2225158.884 5831253.393 4266323.62 594917.8684 3901872.827 5554496.691 4089965.573 566265.0874 713376.4447 1806649.091 4792344.996 1934704.473 1288516.417 1551750.293 1484740.55 6828670.444 5389547.697 5585163.338 1311159.911 6220354.825 5082428.292 5074246.944 5977631.445 2830486.089 2812776.549 4761337.082 5088032.461 972820.9826 4363756.16 5529128.456 3396950.554 5221626.742 3378853.513 5312673.08 2779037.617 4844843.04 2582785.876 3062517.149 3959379.68 4932221.095 1270499.498 1543790.723 5466581.34 2772389.075 4868792.525 3448335.741 3043070.018 6130017.608 967745.8143 1148513.067 2967590.602 4813318.774 3978060.732 6644661.191 4896285.995 2810495.352 4794678.127 4929262.581 3307631.097 7005860.608 3250690.422 2486658.527 2951288.271 5029918.617 5135405.038 4906609.867 4762064.235 3029216.736 6390069.29 7184862.272 5194317.772 6821825.113 7135122.362 3972774.527 3735392.286 4426914.887 3147296.85 6963687.154 6344793.731 4981380.728 1283444.086 857608.5798 4565013.727 1284132.609 3131385.059 1414040.727 6833545.436 6774490.297 3086865.717 7004474.161 3063106.588 6693906.101 3513603.003 4656528.358 4526401.723 2528645.795 2751446.642 2893681.881 2961323.39 2895566.463 1439083.953 3246171.276 1657809.782 3209118.357 1312647.913 3588151.488 1641998.656 3014816.68 4702374.94 3042127.507 538928.0139 4973889.393 7021116.493 5123139.393 7584532.391 6278778.549 7283798.78 8066211.267 7755181.729 3051899.695 6207349.6 4134663.01 2281092.115 3412054.192 1993340.956 2028659.132 1950899.985 2018118.726 1898667.323 2734117.214 1497474.474 3528283.098 3232783.841 5468942.514 8400841.628 4376677.827 2250934.245 2049922.127 3110571.081 2021790.218 3851279.167 1617966.478 4104853.444 2370187.008 3757497.647 2180481.252 2342151.48 4051872.066 7754279.43 2111612.279 3206477.295 1950587.334 2093710.083 5055385.854 2923819.444 3487450.044 4177476.185 - - - - - 154.005 281.3 4 154.0173_134.8 0 262533.3942 0 440885.0782 0 932312.0267 0 312827.3615 0 293090.6493 0 0 1133246.57 0 0 0 220254.2023 663417.1481 0 974448.2992 0 0 1215345.913 1088038.086 923776.9229 0 0 687049.8853 0 1440989.144 630256.6609 0 523242.2803 877820.139 869632.2387 1305674.172 796579.9023 799595.9951 0 1315446.745 702261.0276 740415.587 795413.1774 1680404.783 1116558.541 1126306.314 1167916.694 1801396.017 870252.5631 270707.1746 575834.1708 615115.8258 1521539.488 954417.4367 1542722.171 1468726.838 1208971.575 1514570.335 644676.2581 830905.6088 757707.4869 0 1420164.251 0 1184666.174 1268306.558 1042644.045 1239603.772 0 0 0 235257.2228 1171368.048 652081.1821 152391.952 0 1036724.727 198731.1531 869942.8438 1280513.332 1933272.144 0 213484.4161 451286.4036 1116765.272 379118.1942 290432.7121 0 1174514.035 234043.8278 610196.2858 283042.3529 953300.8053 976849.5081 986870.3965 1715070.47 0 1277860.348 993961.6417 877055.2092 805799.9822 647754.2982 0 1084202.9 1049693.547 0 0 1398192.927 0 628196.0129 1001098.888 1407206.939 1242690.521 1061658.56 783019.1602 1073811.754 0 1116763.032 939452.905 1380026.535 655208.6994 1013825.677 0 1011135.31 0 0 0 0 1303453.971 0 973220.1048 744737.6584 1440985.209 0 0 0 0 1355227.057 1368348.822 794282.7763 964207.6019 462341.2038 1675536.872 1015544.788 1906576.685 319803.4697 1307667.4 835903.0563 343958.0682 681651.3226 0 1583534.993 1315688.556 1245156.028 925385.8023 0 1001688.92 1442316.907 1506665.837 837273.7885 0 0 0 0 0 0 1312893.789 727717.003 741024.3849 0 670331.0898 768179.7383 1418210.281 1000873.909 0 0 682835.6682 769512.643 1523730.009 1448773.207 0 0 109398.1405 597454.6303 636986.8082 1111962.538 1016431.169 1563444.275 899677.5239 1211837.882 837281.0101 C00606 3-Sulfino-L-alanine;L-Cysteinesulfinic acid;3-Sulphino-L-alanine;3-Sulfinoalanine M+H Unique InChIKey=WVMUCBHSEHBMKA-REOHCLBHSA-N 154.0173 134.8 3 154.0202_44.5 7010413.848 4799484.252 4150139.515 2327773.325 4304954.303 3274940.456 14762722.3 10029425.56 31642961.52 22093399.12 15861535.99 8234546.075 10952913.8 21839837.1 26637787.81 17422771.93 16742060.16 15164031.13 22462371.84 16660430.94 31564828.31 12199532.55 4341280.403 11341753.03 11533337.63 14074101.95 30134136.65 26452998.79 21369036.87 16450095.67 18914794.58 38008538.87 22682589.82 26152439.89 25765136.81 22941813.31 28242296.19 24812562.9 23275849.88 18650753.09 19959490.89 33510941.48 19869311.22 27339822.86 22342578.28 20177178.52 7508403.833 5441088.307 9122350.083 5900826.443 4659915.573 4603678.908 12936002.87 12428155.58 11350773.01 7753362.24 7825559.72 18860576.25 16863478.52 16650028.84 7813464.305 13415794.62 12747242.55 15759432.66 12976907.96 15687246.13 16292536.28 9303836.008 44105582.17 24725192.31 9533982.84 21930530.1 16545680.48 16153733.61 25961555.85 40777475.9 21151755.78 12276360 12258357.85 23100815.04 23381974.76 29599276.68 20456051.47 40578975.6 21731220.59 34915385 20782503.81 29116568 17260722.06 29556607.07 22998242.16 26598460.36 21427456.99 20316053.97 4115088.816 4484366.793 6991016.126 2256214.69 1094628.312 1017371.875 11875403.1 11554888.64 10146288.42 30282080.57 25177908.38 13968273.09 24157704.62 21994054.8 9619048.207 16930491.9 22733214.96 13530830.68 25351228.66 14591606.27 18963248.66 26189106.42 19208641.74 17253666.24 12669711.74 16519246.42 11928334.86 12099725.14 22410195.78 23315078.66 31066200.37 35687947.22 15841245.05 34804205.24 30040415.29 24002762.75 22080218.91 26697123.76 38948487.07 29544554.55 35333407.56 20337005.67 22598652.64 22329010.58 22540916.35 24064866.09 16002848.75 15169563.4 520730.5715 647574.1525 2581483.645 7056881.564 5982347.859 6776818.605 15323455.36 15494750.14 12340174.25 12485694.46 17388898.29 19477592.81 21218073.89 17233566.53 16119254.41 8515292.193 10989642.16 17318941.01 23034184.96 21016812.51 0 0 0 22196716.42 12534675.91 16367684.54 16034645.72 21496989.97 18326148.6 15053014.57 14898965.37 24356423.87 15437786.28 51301644.84 21834284.81 16935287.66 48638848.82 21290494.01 21715606.14 23713643.55 22207079.44 46967090.78 29577989.41 17977320.22 18650876.1 6996965.576 7225272.268 7207314.355 9368678.524 - - - - - 154.0202 44.5 4 154.0264_44.6 0 0 1209833.179 1072221.437 0 0 574735.3117 0 916283.8267 738507.0374 0 0 0 0 354633.8727 0 0 0 0 0 376944.8622 0 0 0 0 0 1962551.728 283544.6901 0 0 0 2163782.361 0 852833.5759 0 0 0 0 829692.7081 0 0 326582.2783 0 0 0 0 0 5848070.712 987814.0121 0 3952107.375 1176326.49 166780.2471 117946.0826 0 273867.1581 157919.201 0 0 0 0 0 0 0 0 1432002.158 2882100.787 1436686.625 1048819.226 3550684.078 0 530210.0451 282024.255 342231.0368 410703.8388 1266204.516 1604793.697 217999.581 3249997.711 7115398.491 2825826.14 686396.0831 458144.797 863226.4005 1829851.754 1169847.827 950783.0907 802996.8208 317930.9838 558704.9159 461306.6156 576631.936 421432.0348 396717.0597 126050.7442 6634220.207 0 0 3564882.75 0 507409.8378 479191.5675 0 1015508.485 895572.6705 445381.5945 2164518.193 1023244.182 0 347344.5359 3422338.394 400061.2861 758436.2153 365520.7281 1931408.251 570553.217 722539.7148 1311901.083 0 643555.6429 385981.7318 443831.99 2410311.228 2098429.98 1103805.436 797716.1782 492312.0556 868542.2557 4204437.099 711146.0081 612136.4795 618741.3259 5445906.953 742116.837 730677.6806 530071.5326 530197.8674 547240.4356 623574.7115 649649.2955 551940.0912 483492.8061 0 0 1666229.6 0 5275074.951 5697564.794 137492.4061 448854.5654 222474.5876 2194556.955 226960.193 156979.2193 229814.004 731020.8564 0 0 0 483579.5909 164032.6448 295751.8755 0 0 0 2040773.741 0 376741.7706 438712.1538 278977.199 2395229.666 0 98301.69491 541550.9801 7697224.042 1427571.476 571411.9246 163703.359 1432963.227 562735.4449 390928.9105 1561057.061 409301.6398 1164987.532 667572.3454 301997.1278 262680.3936 2889920.926 0 5288545.59 0 C18789 Fosamine M+H Unique NA 154.0264 44.6 3 154.0299_114 0 2758096.497 0 0 1829147.195 2099502.963 786849.2104 1266505.436 828778.4964 1271367.76 694966.4185 750812.6835 1729256.397 1752607.927 759581.9791 1200293.712 1476072.045 697858.4203 1684251.522 895338.438 941768.1118 1656717.141 652913.4105 955088.0573 2002373.71 1601393.202 907564.4665 1166943.773 1374237.365 2127636.997 1391487.854 1046621.509 1372776.398 1252223.527 1305643.494 1867480.312 1073156.635 846627.6399 733409.039 1352801.032 1198848.709 755683.9878 1899879.262 1659728.624 2180310.641 1817371.156 0 424029.207 876572.8538 0 0 2637130.745 800493.1117 990822.9524 954897.3396 766884.9631 1052464.802 1272631.909 1163467.52 1035618.646 1012347.033 1129097.556 1846398.821 0 846558.5739 3508202.04 817172.9993 1200896.866 1020361.988 1160299.046 1125504.377 1025413.616 533415.4788 571565.7018 1196127.001 953635.5761 1308877.48 808827.5666 905746.6516 1883308.55 877875.3306 1291420.454 1758170.512 1557012.421 1275056.636 1513114.85 1679266.95 968501.3784 908392.7645 2343562.939 1143108.232 477075.9175 1234036.17 1100911.309 606369.0608 700105.9493 0 554649.1562 1123882.756 831047.2691 169638.029 379404.6811 2159334.345 923664.3024 1566828.755 673552.4504 1299498.887 1597335.323 1459153.085 1284847.186 1326804.536 1007418.609 2304345.046 1605675.434 1107430.204 1073271.479 1127232.584 1325625.984 851208.1779 1083021.504 345086.3817 450347.1069 1249385.203 1000114.294 2000549.806 2259265.538 531558.2763 806054.0104 2968206.15 2417653.808 2063880.665 881083.4228 1536922.744 891322.0156 1770168.956 1082457.046 421575.7545 962665.633 1274365.745 952491.034 1319368.542 941354.4773 1095261.543 0 0 0 1630576.675 301819.3247 481881.4108 553677.9808 1007769.688 654543.6394 804826.4474 672817.8463 1197453.044 1465725.696 1623948.908 1135219.022 947236.44 1045747.515 1499771.298 2751692.158 1822020.7 860805.2802 1425039.947 1359384.634 1452938.603 547103.75 449054.0893 1619755.36 1331258.115 1694607.168 780294.2072 1613745.935 2006218.616 2514758.86 1758000.915 1391360.398 1829348.786 1438831.51 1616620.153 915031.8101 922550.1162 1064424.246 1509570.074 1055716.268 1059018.106 360383.1137 262371.4301 0 1059831.519 C08389 Propanethial S-oxide;Thiopropanal S-oxide M+ACN+Na Unique InChIKey=BAZSXBOAXJLRNH-UHFFFAOYSA-N 154.0299 114 4 154.036_113.4 0 2302548.448 1713794.49 1679580.794 16481069.8 17552996.43 3402117.096 8732987.481 10549551.44 18162404.75 14376707.66 10061819.8 12128694.66 11732263.31 6323025.557 16794044.72 9597544.158 4196989.254 8046577.088 4443200.215 11711314.31 22602613.93 5995156.681 4920194.33 16825185.83 16043668.5 6535520.077 7112628.108 13167404.51 10841480.76 9240323.541 8576499.214 15337645.35 4667018.038 11360846.19 14000996.33 10237199.03 10491101.16 5307453.373 5231633.356 7293743.659 16431743.12 19870304.33 14616752.45 16983561.13 16983084.86 1737330.667 1824351.289 2834368.914 3218197.323 2062022.709 1813558.123 4143529.139 4884991.869 7242858.397 6067793.822 7432727.924 8164496.929 9185973.926 9179384.93 3597506.727 5734521.21 9963154.498 7018171.888 8334646.53 6322528.985 7519981.842 8252951.179 10289709.77 10157741.63 7819758.817 11935308.42 4272666.967 3956642.108 9416753.773 18277121.28 9966669.932 6025259.019 9926353.056 13693678.45 8475526.717 9459768.954 18069742.41 24938500.09 10873215.08 21823993.72 14234943.53 11579621.25 9681140.491 24817455.95 8692844.381 14221177.6 8161277.91 18680066.97 1721743.674 1442468.92 2027155 1329438.294 1221934.008 1188177.129 2758072.348 2810358.07 14723055.94 5069172.384 12749207.77 7566653.212 8528661.32 8628447.234 9928965.566 8191972.321 12135613.92 7277371.609 20109797.04 11795989.2 5831922.691 8446206.904 7349461.547 9103678.724 11232011.52 8961872.028 2639665.116 2220269.324 10149301.67 8453872.296 18065844.56 19105238.03 9018820.305 11906168.49 25396877.78 23813907.43 20438600.7 11374367.28 16376837 8053817.707 18101035.43 8387949.863 7888193.807 9085754.815 11033771.9 10795515.42 10679519.9 10491582.78 1295262.713 1100348.623 1190282.84 1928815.266 1915859.084 1777129.047 2644519.608 2659856.858 12572896.11 3097164.159 4239373.583 3646112.873 10317732.04 15478595.48 8844653.531 11970972.71 8617959.965 13095214.58 16306695.05 20041278.59 17205894.35 12486960.8 8883097.057 13132685.53 7183894.993 2575817.298 2453590.506 16697230.7 17834625.38 11274913.87 4097561.597 15246699.05 18460953.2 22657880.71 14816369.43 7802135.27 13584846.36 11468959.24 14930689.91 11512300.27 9086433.505 6683355.777 11562437.43 10553890.53 9675393.344 2160035.203 2091983.733 1922943.589 1893854.65 C11112;C11335;C19127 Isoprothiolane sulfoxide;Propanedioic acid 13-dithiolan-2-ylidene- bis(1-methylethyl) ester 5-oxide;NNN-Trimethylmethanaminium chloride;Tetramethylammonium chloride;Proxan M+2H;M+2Na-H;M+NH4 Multiple NA;NA;NA 154.036 113.4 4;4;4 154.0438_61.8 0 3257175.634 0 0 4130096.095 2029665.43 1306991.271 1391372.621 673842.2287 1211223.176 1736951.155 1407131.581 960517.2056 1034065.568 911131.0135 1819103.641 2135211.302 1233048.554 1065340.51 2290868.149 2935920.332 4078287.044 2986995.469 1589961.252 2703173.405 2037227.35 1008462.412 1496757.984 942301.0711 3028951.745 3500320.514 5100564.92 3307271.664 829908.3739 1153972.587 3762431.494 3943217.994 10258101.8 3488871.226 3189518.513 8429178.545 8056268.89 986470.4372 781126.3053 2279337.5 3499706.428 2304096.598 0 4842180.798 0 96931.60424 117648.9459 2027315.222 2811720.514 780763.5271 761202.2806 436991.5947 1551058.203 1047584.762 1721675.156 4453520.378 6546682.486 0 1593258.767 1201333.053 3610807.742 1266732.618 2162581.265 3767105.698 2112354.949 851911.5651 7496123.907 895282.7714 911992.6922 4958119.003 2063001.432 772949.0657 4986173.676 3343838.131 5128638.13 2207842.081 7838181.88 2985147.516 4730060.959 1398692.935 5748043.295 3863557.273 2477494.095 3743503.755 7345158.39 4443561.741 4234372.522 1339995.739 1433069.219 365124.5884 430227.7652 26164.87031 443832.8042 480551.7433 496904.946 1658811.669 1076719.829 1496811.09 1107459.577 4126780.486 5924159.518 1939516.448 7471860.153 6326525.223 780051.0365 8282873.821 1664174.204 7304217.966 2754184.03 1558375.721 2695968.272 3757942.627 2136325.188 1587144.867 3065447.768 1049172.489 1115695.017 2578123.97 3141859.464 946514.8067 2074599.162 3218339.531 745957.485 2052145.146 905847.7608 3336189.749 2842642.202 899333.105 3768607.874 2463631.172 8968513.812 5582341.752 1900786.147 2858040.18 2317914.11 1666162.885 1572194.588 517038.6147 546883.2919 545364.3341 4519470.764 0 0 1466802.593 914241.7776 928465.3244 582057.3329 2365128.236 2111088.411 900606.8683 1776333.376 1728650.436 0 1049634.18 2085213.56 2627586.609 4436815.322 1664620.31 0 8766704.547 4717625.553 1871114.75 1514891.59 820295.2363 5630018.186 1947595.901 1109685.53 934404.9864 2019052.773 2526423.166 5417997.163 3708510.489 2604707.406 1461456.938 2811539.745 3004456.28 4754719.215 5992754.362 4639877.902 5039471.459 1381735.183 2042671.387 1855550.762 5610906.883 223815.8692 1613633.564 C05906;C12127;C12136 Leucocyanidin;2-(34-Dihydroxyphenyl)-34-dihydro-2H-1-benzopyran-3457-tetrol;334457-Flavanhexol;34-Cyanidiol;Leucoanthocyanidol;Leucocianidol;Leucocyanidol;Leukocyanidine;Procyanidol;Resivit;23-trans-34-cis-Leucocyanidin;()-Gallocatechin;Gallocatechol;(-)-Epigallocatechin;Epigallocatechol M+2H;M+2H;M+2H Multiple NA;InChIKey=XMOCLSLCDHWDHP-SWLSCSKDSA-N;InChIKey=XMOCLSLCDHWDHP-IUODEOHRSA-N 154.0438 61.8 4;4;4 154.0491_160.9 0 6506131.72 10698192.69 10267203.54 0 13157884.93 0 4576479.401 4035553.263 6076602.142 6895603.162 4056636.748 5953433.413 7087359.642 3668135.723 5834836.922 6830241.317 4606551.428 4916398.538 5821616.786 9824737.623 11136391.75 8192994.566 7011803.544 20255722.36 23203794.12 6398379.676 9440447.308 10000362.72 9130329.168 8761407.273 7249126.007 7565544.202 10162921.75 11533648.34 11667910.27 13737890.44 11687807.77 6410972.823 9496275.303 9119385.405 13692897.14 12684239.89 12606612.78 23898890.36 22944171.55 19303563.03 20956563.14 20217582.32 10292758.22 11375806.08 28790907.88 5695835.447 9150300.764 8127796.379 7586267.457 5910997.545 8333673.624 6033378.422 8277514.95 7494109.691 6028808.453 9669443.568 5881280.349 6902822.822 4894762.175 3951281.766 6281678.672 6270060.691 5264820.812 7946711.48 6243977.636 2912142.771 7558762.949 4888924.04 9280753.395 6253850.843 3665434.411 6806850.254 6170945.404 6764008.284 8524377.968 9268867.482 8163966.47 8872744.79 9685782.873 6047886.97 8620342.807 10624016.4 10056016.7 9783399.097 9258983.327 19874879.48 18700793.56 33538757.49 29519648.38 10606833.69 9975793.696 21527807.28 21817846.44 8130224.463 12493402.98 7273154.729 2746077.414 8559899.178 9725007.919 5809398.778 4498756.09 6966548.693 9273696.527 5392403.846 6277043.601 9238227.688 6816574.382 3176486.75 4250849.444 6067307.865 9128557.586 5717876.896 7651169.615 4899131.722 1623716.451 1207307.764 4187230.933 15057073.42 11947688.6 6792215.191 11939942.44 15979362.47 16961625.28 15434611.2 13110666.68 11659822.96 10245388.78 14599532.93 4997318.931 8609724.435 1553010.898 1707355.343 14560943.27 13920875.68 6064098.682 17478191.26 23312911.79 18537724.39 13823630.35 13959135.17 13735644.33 4176580.708 5141696.682 12614047.75 1060412.065 862362.7595 3474952.816 13305539.03 9575895.661 10787537.95 5380037.635 2997854.311 7371004.965 15412641.95 14603482.11 9910307.986 4659170.86 8952888.295 14064561.36 3970614.037 4994075.351 4578190.35 8561950.129 14911962.99 8436585.292 8259827.81 10165518.57 13220868.39 29246816.47 15184041.8 10762228.73 7701880.264 5760679.911 12860342.3 7403018.549 12708436.71 11285293.4 5891761.128 8607994.675 15558031.96 15005932.82 6532527.787 17047434.6 4391276.032 C00632;C01270;C02518;C06669;C07555;C11343;C12107;C12115;C16235;C19270 3-Hydroxyanthranilate;3-Hydroxyanthranilic acid;3-Hydroxy-2-methylpyridine-5-carboxylate;4-Aminosalicylate;4-Aminosalicylic acid;(5R)-Carbapen-2-em-3-carboxylate;1-Carbapen-2-em-3-carboxylic acid;(5R)-Carbapenem-3-carboxylic acid;(5R)-Carbapenem-3-carboxylate;(5R)-7-Oxo-1-azabicyclo320hept-2-ene-2-carboxylate;4-Nitroanisole;p-Nitroanisole;Salicylhydroxamic acid;3-Amino-5-hydroxybenzoate;AHBA;3-Amino-5-hydroxybenzoic acid;3-Ahba;3-Amino-4-hydroxybenzoate;3-Amino-4-hydroxybenzoic acid;34-AHBA;o-Hydroxylaminobenzoate;2-Hydroxylaminobenzoic acid;2-Nitroanisole;o-Nitroanisole M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=WJXSWCUQABXPFS-UHFFFAOYSA-N;NA;InChIKey=WUBBRNOQWQTFEX-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA 154.0491 160.9 3;3;3;3;3;3;3;3;3;3 154.0491_290.7 2275690.387 2642873.692 1458248.924 1257985.482 3600181.395 3659384.007 1046617.864 844887.8471 1245970.188 1096421.17 1185490.242 1027564.656 1262761.514 1403035.731 834095.7076 1423250.462 1247236.966 1343834.051 1248845.898 1385671.561 1692580.461 2113458.999 2401857.729 1747846.126 3931510.853 4281145.249 1437625.285 1667387.728 1554454.177 1294974.618 1667009.247 1733613.194 1379905.859 1795195.672 1630357.143 1683744.375 1960433.484 2300409.631 1416837.089 1895226.097 2092555.923 1721004.098 1896332.975 1913015.321 4379745.892 4075270.882 1495062.015 1667376.861 2156243.177 2486540.734 5561271.706 5601236.056 2961452.147 2870460.372 1881953.649 1414897.322 1924051.013 1755044.12 1743250.532 1734985.481 1785369.565 1748035.863 2003443.722 1539437.971 1593819.835 1013615.448 1245871.749 1556634.328 1318273.137 1128997.891 1313209.598 1378353.662 1515673.459 1887463.517 1220940.854 1358634.751 1371357.609 940711.6904 1305728.86 891640.939 1432542.498 1371041.543 1705410.227 1452974.489 1557208.18 1237506.075 1290769.626 1217520.661 1381875.225 1413129.193 1207766.437 1537510.19 1985214.731 2558006.874 3725010.952 3821060.788 1431595.295 1919192.126 652728.6372 2692152.368 2655554.171 2009447.084 1677033.041 1492835.081 1610525.856 1163499.673 1699040.416 1736172.031 1892208.802 2036491.596 1497713.821 1762783.294 2186875.897 1228778.167 886195.6014 872404.1686 1577255.486 1992298.218 1600062.743 900475.0562 2465077.554 2109484.687 793053.4682 1328897.189 2154820.895 1668881.248 957170.9757 1898653.752 1250713.992 2268430.345 1872402.955 1179376.918 1836497.809 631227.0488 3147574.602 1980163.296 1263886.638 1380454.815 1549023.241 1747542.105 4159056.216 2939117.162 2703021.096 2678126.546 1394255.623 1119644.184 887826.3144 827043.781 913807.9226 1955232.806 2293383.685 663153.583 1679496.325 1178572.384 1238452.397 1954732.908 1873370.805 2479613.565 1556542.362 1374547.657 2307756.843 3168648.764 2458496.147 2345676.678 2777089.064 2054498.323 764690.015 1025429.993 939280.9087 2362767.43 3322814.507 2315990.764 2156298.662 987311.2454 1261707.685 2891568.317 1833091.068 2440515.087 2458400.617 1696833.101 3122915.951 1494491.327 2777862.03 2644752.199 1604830.063 916892.3716 1973537.97 490876.3533 643114.4792 675592.1438 2314166.965 C00632;C01270;C02518;C06669;C07555;C11343;C12107;C12115;C16235;C19270 3-Hydroxyanthranilate;3-Hydroxyanthranilic acid;3-Hydroxy-2-methylpyridine-5-carboxylate;4-Aminosalicylate;4-Aminosalicylic acid;(5R)-Carbapen-2-em-3-carboxylate;1-Carbapen-2-em-3-carboxylic acid;(5R)-Carbapenem-3-carboxylic acid;(5R)-Carbapenem-3-carboxylate;(5R)-7-Oxo-1-azabicyclo320hept-2-ene-2-carboxylate;4-Nitroanisole;p-Nitroanisole;Salicylhydroxamic acid;3-Amino-5-hydroxybenzoate;AHBA;3-Amino-5-hydroxybenzoic acid;3-Ahba;3-Amino-4-hydroxybenzoate;3-Amino-4-hydroxybenzoic acid;34-AHBA;o-Hydroxylaminobenzoate;2-Hydroxylaminobenzoic acid;2-Nitroanisole;o-Nitroanisole M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=WJXSWCUQABXPFS-UHFFFAOYSA-N;NA;InChIKey=WUBBRNOQWQTFEX-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA 154.0491 290.7 3;3;3;3;3;3;3;3;3;3 154.0565_56.9 8977557.91 9103642.901 5688771.414 7959848.045 13494835.1 11937507.23 4717501.115 0 0 7156421.476 9203178.496 8233779.858 8488090.464 8733335.606 7382916.805 0 8929788.828 7162155.14 8270141.898 6626747.898 8719886.236 11276439.92 7376112.829 7494937.761 10333814.06 11564837.39 8058281 8826189.4 0 0 9385247.171 6123816.228 6712857.421 8631191.802 6127936.562 7250048.515 6291576.809 3938727.235 2620358.648 6927878.431 5726603.056 5128246.661 3271276.062 6013706.978 7653000.74 8496792.167 1970525.962 2809561.713 3306117.677 6234528.568 13636037.58 12537062.01 9505165.754 7572424.912 4556061.47 0 4764938.073 0 0 4311751.342 4222530.004 0 6784823.044 0 6160895.031 0 5491544.323 7903951.137 0 0 0 0 7048651.886 7120385.465 8145268.525 8357597.978 10062780.27 5980536.549 6667164.287 0 12476155.83 0 6160862.524 5442754.33 5955466.751 5089115.306 0 7559878.854 10753299.63 5489442.532 5402433.282 5836010.571 9178143.437 8614750.123 9336558.285 9007747.602 3352911.37 2948224.213 5592621.95 4828329.86 5966014.884 4733768.197 0 0 4453547.619 5005152.176 0 0 0 6563883.154 0 0 0 0 0 5583537.341 0 0 0 8137169.324 5690701.696 6354320.642 0 9395185.991 8506273.313 8851428.452 0 0 6917881.382 0 6158728.38 11303255.82 12216561.44 8148469.353 0 12003184.78 9198888.639 10536586.07 8088399.912 8470958.486 9129392.392 9233340.519 6419761.395 6658414.298 4234151.21 0 6134075.754 3938609.81 4709160.18 5659226.077 9252019.885 6912560.979 6276083.485 7951073.627 8525523.679 8820705.508 7554486.024 8026730.263 5948319.918 0 0 6229793.459 4772795.185 5125627.4 2920937.03 9133460.09 6497082.531 6034501.07 6379667.065 0 10721103.71 10957611.99 5553522.543 8015873.797 0 11579969.55 11594102.84 10001038.97 0 10190988.8 13528840.85 8499661.869 9897815.058 6745730.377 0 10153152.49 9499067.248 3482336.019 3898304.404 3091153.691 3581849.613 - - - - - 154.0565 56.9 4 154.0587_66.1 30616766.83 45339895.35 24828422.04 18925218.23 75744351.14 70065718.02 69709389.82 87873135.68 68796293.26 59019633.5 73924694.69 76845294 86061340.19 89392326.13 64835343.07 90902769.64 55876775.12 51969829.04 80505519.77 66819328.32 91378636.14 81073645.24 59093283.96 77233740.64 63276732.61 76184045.73 46963011.15 91533948.86 84463717.94 75761363.45 65248154.44 58101917.5 76028772.79 69064794.76 67311688.2 69301488.48 132581362.9 75948455.58 66562197.76 87940679.48 46803103.9 89914482.46 67224847.46 75891159.43 74310332.93 77672579.01 17812732.49 23790475.16 41153620.31 34515251.58 16246216.36 16533114.84 52906083.48 50872200.57 68688168.07 83585302.15 60291730.66 64593312.23 59022935.73 80451006.86 64085359.76 79982437.97 87861103.74 71024723.09 74840897.59 66547362.69 63996524.06 81338328.78 62090003.66 82862058.32 97884694.65 66356139.54 54028075.07 53930505.74 81850838.99 101291631.9 66715886.99 73931149.62 81048071.03 76644873.53 80329992.01 62924648.83 126519042.6 94244108.94 92252437.82 73003314.18 69349107.09 59883644.69 57882583.15 94132200.7 80501324.63 71955014.47 66373823.49 66072694.08 16687704.47 17050172.15 35014761.34 35580994.6 25751021.83 21037732.38 56168316.69 52336539.98 111374089.6 91603643.01 73180429.96 69217149.42 81155135.79 76232083.65 77005734.81 112310939.2 86358074.7 58990846.6 99404372.76 92330048.42 85207654.42 58203130.17 64608109.24 82217685.7 84514773.78 77687308.31 50644612.66 51509302.61 87229436.66 86037686.86 32287046.01 66186986.96 60948040.09 85009713.91 82558582.52 82363935.47 70194804.79 71997174.98 67191072.08 60427897.11 100738895.4 70515864.53 62345982.07 72085843.21 76097232.46 69767672.07 60886931.64 62051115.91 21321370.73 19761602.18 38649763.27 45540799.52 23097692.31 22887935.45 57039808.5 57590784.6 100575316.1 72455781.63 67892289.96 60773069.72 76255444.81 73528986.42 80540008.77 81827008.79 88684559.92 73839486.03 70823064.7 89354756.68 37819406.49 41981629 33787409.22 92140806.71 82515349.77 57300039.77 53435689.26 86103809.16 83712220.69 68376284.94 66849859.35 76572797.83 105524575.4 89449837.36 69192707.55 75091355.97 56611983 84803755.57 85157152.55 79114910.48 76443397.57 94996232.32 92268239.13 68960673.48 69733865.03 29771321.98 23283494.73 41980183.09 38358397.46 C02390;C06384;C20301 Methylazoxymethanol;CH3-N(O)N-CH2OH;N-(Hydroxymethyl)urea;alpha-Hydroxy-NDMA;N-Nitrosohydroxymethylmethylamine M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple NA;NA;NA 154.0587 66.1 4;4;4 154.0611_41.2 0 0 0 0 0 0 0 0 2846205.988 0 0 3538022.048 1527110.486 0 0 1928202.145 0 0 0 0 0 0 0 0 0 0 8285623.452 2955714.86 0 0 3644263.557 0 7625231.384 3466890.914 0 5932495.077 4828719.132 2764917.552 1144808.586 1154202.587 1349449.328 0 0 0 0 0 0 0 0 0 0 0 0 0 3337456.822 0 2783655.434 0 0 2192791.924 3782733.343 0 0 0 1457536.898 0 2571521.916 0 7806309.875 6429778.39 0 0 0 0 0 0 0 1315116.651 0 4872428.369 0 0 1576871.233 6903734.844 0 0 0 2072301.309 0 0 1661955.036 0 0 0 0 0 0 0 0 0 0 0 1273547.776 6828716.179 3262988.454 0 0 0 0 5804331.3 4103803.627 0 0 0 0 2332459.051 0 0 0 0 0 0 0 0 5989271.052 5869781.625 0 0 0 0 1182965.04 4191110.322 4086556.102 0 2740062.271 0 1717119.791 0 0 0 0 0 0 0 0 0 0 0 0 0 1399316.629 0 0 0 0 0 0 5732145.415 0 0 0 0 0 0 0 4968190.909 0 1435826.424 0 0 0 1933130.774 3959134.894 0 0 0 1791968.259 2331726.539 0 0 4904010.382 0 1610302.565 7206805.731 0 0 0 0 0 0 0 C19384;C19385 12-Diamino-4-nitrobenzene;14-Diamino-2-nitrobenzene M+H;M+H Multiple NA;NA 154.0611 41.2 3;3 154.0692_37.7 1499267.163 2766025.25 2138929.807 1684016.026 2016607.079 2589496.89 1004891.756 0 2820112.557 0 2206717.952 7593319.963 4034632.207 0 1329404.011 3352079.983 2220724.157 0 0 0 1489112.401 2585356.753 0 1791224.527 1968177.594 2218848.653 4385703.839 0 4836171.913 0 4980871.185 0 21544078.37 7100391.083 0 0 0 0 0 1534479.884 2581177.174 3068363.453 0 3347353.102 2405355.508 2433821.699 1561465.595 2876212.194 2758698.89 2313739.531 1054639.722 1286286.85 1563704.461 3867898.826 1386434.567 0 0 0 0 714876.0093 0 0 4454969.615 0 0 0 4320471.121 0 11688860.82 3642095.066 1714427.364 0 2286441.014 3169982.677 5309316.181 6570502.439 5653136.346 0 0 9752840.775 3876506.981 3888781.328 0 725018.5447 0 10056254.48 0 3834315.006 0 0 11624337.31 0 3756189.704 1218496.759 908781.8506 857524.3537 1819109.011 2259944.197 1279930.847 1175920.965 2087454.273 3428650.138 0 16354209.77 2033054.63 1262141.51 0 2994589.08 0 11556500.89 13591566.38 0 2225779.236 0 4135908.34 1987534.509 2913981.342 5899835.424 2925231.599 2608206.247 1316279.119 2847051.345 2524510.289 0 8865394.458 2480698.924 1455862.024 3002623.493 5837841.784 15234847.51 1233145.098 1943198.625 2710110.479 1787360.601 2080593.698 0 1313407.829 0 2689823.684 1325320.969 2640196.6 1870067.094 1296146.854 1991129.726 1506643.615 1679778.387 1503554.017 1458306.818 1334097.569 1381823.517 6257118.363 0 853380.61 8598292.34 4564484.106 0 0 0 0 6090326.31 5463913.153 3064509.113 0 0 0 3383050.919 0 1250404.261 1001825.859 0 729431.2655 0 1169196.633 1906106.462 7639201.526 0 1166327.284 2711696.012 0 0 2847823.259 0 9795125.753 14081919.88 6338349.259 2063621.646 1422857.783 1501018.831 1283156.227 2090718.083 1882230.369 C05842;C05843;C16398;C18320 N1-Methyl-2-pyridone-5-carboxamide;N-Methyl-2-pyridone-5-carboxamide;1-Methyl-5-carboxylamide-2-pyridone;N1-Methyl-4-pyridone-5-carboxamide;N-Methyl-4-pyridone-5-carboxamide;1-Methyl-4-pyridone-3-carboximide;2-Amino-4-nitrotoluene;5-Nitro-o-toluidine;4-Amino-2-nitrotoluene M_[+2];M_[+2];M_[+2];M_[+2] Multiple InChIKey=JLQSXXWTCJPCBC-UHFFFAOYSA-N;InChIKey=KTLRWTOPTKGYQY-UHFFFAOYSA-N;NA;NA 154.0692 37.7 2;2;2;2 154.0739_39.6 191939.7731 121646.5332 883039.6866 98835.51619 2462489.721 805413.0808 89537.21986 92369.34692 94901.6827 6725399.739 1185971.878 6838679.525 6178749.164 877748.9798 0 211013.5954 63464.51623 0 1752534.208 2781543.109 1098917.075 1765827.514 229228.5633 62240.58924 519890.7641 658581.0378 7472847.964 1571094.547 430322.0314 6240278.144 1520272.512 46000.61549 0 1731996.387 0 0 343512.3318 5256925.706 6424427.844 151073.2179 0 135060.7359 182628.7648 1063977.356 2168550.606 2015751.737 0 0 0 243528.1867 886792.5491 472334.7482 1052872.733 1818211.098 0 1299564.179 4058721.541 0 0 886700.5383 1291752.076 0 0 0 0 0 0 2552422.873 2000425.556 0 266502.5208 0 1476105.706 1954574.349 390863.8095 0 0 0 1920877.548 0 0 4132641.822 1777285.034 3452802.995 0 10281489.75 607200.1789 3492534.04 0 2993022.649 2704569.347 0 1216208.942 1478577.655 456150.7811 521350.2301 0 0 0 0 2715276.628 4448802.251 2812871.804 8327036.538 0 0 0 0 0 1055444.734 3350712.659 0 0 1155257.041 0 3342822.335 0 2736127.707 0 0 0 0 0 0 3371148.59 0 0 99139.36895 0 0 1727791.708 2183709.837 6328494.471 0 0 1589653.048 5625194.634 3159919.173 0 1015381.737 5275600.915 3305390.776 0 0 0 0 0 0 402945.9747 492701.5116 4080287.368 0 0 2638725.231 141954.4791 2016100.676 0 0 0 0 297817.2395 3434149.217 0 0 0 744578.8202 4282315.873 383705.1204 541432.9515 4961386.203 0 0 0 167641.2714 897158.9443 9924650.259 166015.5693 0 3369917.319 4613686.401 260391.8293 330572.7476 0 2775557.372 174107.0207 1159093.697 514176.6284 0 0 0 0 C06502 46-Diamino-5-formamidopyrimidine;46-Diamino-5-N-formamidopyrimidine M+H Unique InChIKey=MVYUVUOSXNYQLL-UHFFFAOYSA-N 154.0739 39.6 3 154.0773_30 0 0 0 0 0 0 0 0 7094561.437 4804261.729 0 3240148.331 4380801.006 0 0 0 0 0 694679.9618 1625167.653 0 0 0 0 0 0 5892436.655 1158045.46 0 0 645387.7755 0 0 646766.2679 0 0 0 3357876.138 4834078.156 0 0 4705216.594 0 0 0 0 0 0 0 0 0 0 0 0 0 1870252.949 3539548.072 0 0 1833018.039 0 0 0 0 0 0 0 2179712.249 1674700.698 0 0 0 0 0 0 0 0 0 2567509.66 0 0 2821539.344 0 2840093.575 0 9929159.302 0 2856314.674 0 2387883.97 2270626.506 0 0 0 0 0 0 0 0 0 0 0 1854699.449 4936081.884 0 0 0 0 0 4972604.937 2579119.826 0 0 1488454.752 0 2770146.625 0 5094358.325 10325609.19 0 0 0 0 0 2261613.483 0 0 0 0 0 1644432.85 1789486.442 3991823.773 0 0 1679782.492 3660888.151 2309576.181 0 0 0 0 0 0 0 0 0 0 0 0 3458045.511 0 0 2094100.803 0 1455071.759 0 0 0 0 0 2361880.859 0 0 0 5099809.225 4061453.285 1520076.443 3607446.409 2538188.633 0 0 0 0 0 7944377.278 0 0 3224424.893 1773438.78 0 0 0 2220853.129 0 0 0 0 0 0 0 C02709;C03005;C03522;C04350;C04353;C06804;C07301;C16571;C17755;C17756;C18623;C20634 N-(Acetyloxy)benzenamine;N-Methylanthranilate;N-Methylanthranilic acid;2-(Methylamino)benzoic acid;N-Methyl-4-aminobenzoate;(E)-4-Hydroxyphenylacetaldehyde-oxime;(Z)-4-Hydroxyphenylacetaldehyde oxime;(Z)-4-Hydroxyphenylacetaldehyde oxime;Acetaminophen;Paracetamol;(R)-Mandelamide;2-Amino-3-methylbenzoate;Dopamine quinone;2-Descarboxy-cyclo-dopa;Indoline-56-diol;56-Indolinediol;L-Phenylglycine;Phenylglycine;O-Methyl anthranilate M_[+3];M_[+3];M_[+3];M_[+3];M_[+3];M_[+3];M_[+3];M_[+3];M_[+3];M_[+3];M_[+3];M_[+3] Multiple NA;InChIKey=WVMBPWMAQDVZCM-UHFFFAOYSA-N;NA;NA;NA;NA;NA;InChIKey=WNAJXPYVTFYEST-UHFFFAOYSA-N;NA;InChIKey=VGSVNUGKHOVSPK-UHFFFAOYSA-N;NA;NA 154.0773 30 2;2;2;2;2;2;2;2;2;2;2;2 154.0863_114 590631.9533 455165.8601 557505.7692 210246.1829 1062994.192 1411808.664 552724.4968 624006.1758 692605.6138 453896.0433 658049.2884 312819.4629 403640.1128 188097.4365 561954.1939 771876.2176 439601.311 586611.6415 124614.5873 401212.2999 382308.8183 722198.9947 253439.847 545615.9047 944618.6348 1239255.906 620196.7256 274097.0234 610895.5795 862151.9965 1030632.889 561815.3622 576381.6587 539037.6616 735885.6847 919546.7251 587393.8045 635570.1632 570287.0031 507106.0694 448731.6766 490125.6108 577311.9476 671393.6914 1070059.217 1231854.257 813858.2988 754938.7445 991787.7373 500065.0856 540503.941 536585.4695 1377654.739 1528585.345 852251.6344 824512.2457 888856.4348 651174.278 1066276.999 677364.9103 957187.0322 504394.8773 504687.4763 726426.0175 674069.6408 577718.827 516041.6605 709893.3365 441135.3223 520784.7903 572205.523 621236.6977 1127655.176 531376.5357 368320.8984 500365.0836 565347.6092 453703.9603 655247.4571 536491.636 549377.0881 649354.4471 309691.133 431182.5861 337395.2081 984491.222 402581.2076 515134.2675 365179.3274 276730.0303 288991.2713 389060.4459 1074220.892 829335.0835 684094.3496 540186.7907 307590.4744 654591.8659 374833.6022 858206.2945 583294.4458 701615.0911 829543.286 764287.7646 828609.3632 386788.4391 444983.3788 471981.8622 796158.143 579770.3949 1040409.657 465420.7419 540567.7339 994299.5547 660448.124 525312.7068 436484.9926 645473.6378 545177.2881 785516.8301 474056.6686 629699.9091 611735.9336 472042.7024 591088.4899 731267.1426 676705.4542 394903.0642 0 676157.8925 1291532.472 317234.0644 892950.9818 477036.5378 257694.4006 735503.5957 583621.5268 442305.8905 1118214.377 509920.6593 683396.3149 858601.4958 1093139.9 934777.0509 632219.8369 424884.4346 625641.0082 450112.1296 1120565.343 1636030.563 638634.4203 631963.8922 613773.2314 583177.0774 549949.5079 453889.2033 467052.3747 933542.7387 483626.4039 343387.4536 581230.5032 485400.607 0 0 0 348221.9686 414758.9405 1394115.32 1001745.384 480879.4939 539303.1281 771563.2704 640311.4108 508462.3464 335339.408 280434.5812 975016.5516 349399.2572 455292.2573 390021.9517 321201.7887 460720.4949 509551.4181 636741.8208 686680.9681 587722.276 635105.7466 405456.1264 669039.3411 722132.8208 787188.9685 C03758;C04227;C16666 Dopamine;4-(2-Aminoethyl)-12-benzenediol;4-(2-Aminoethyl)benzene-12-diol;34-Dihydroxyphenethylamine;2-(34-Dihydroxyphenyl)ethylamine;Octopamine;1-(4-Hydroxyphenyl)-2-aminoethanol;p-Hydroxyphenylethanolamine;Vanillylamine M+H;M+H;M+H Multiple InChIKey=VYFYYTLLBUKUHU-UHFFFAOYSA-N;InChIKey=QHGUCRYDKWKLMG-QMMMGPOBSA-N;InChIKey=WRPWWVNUCXQDQV-UHFFFAOYSA-N 154.0863 114 3;3;3 154.0863_248.9 401604.7141 555781.3724 991841.5865 951064.9504 792947.126 1204689.922 1176087.928 1226983.699 876032.1285 854738.5705 530192.72 1218152.195 851935.9154 886378.6562 1158664.07 742904.0008 631003.5336 1038042.237 751222.2465 634923.9713 760044.1595 807475.5158 822070.7312 987449.3473 800094.9948 1097368.558 521270.8779 1227787.463 1141035.403 1230003.228 390984.2322 794870.0649 839413.5325 1058306.185 503795.3535 665992.6359 734045.5812 592167.935 1060849.891 845460.9438 868134.1728 364117.3847 1167257.662 869414.2242 858726.762 1035199.982 1285045.901 880323.5104 1003468.32 920763.547 1333436.863 1033171.321 1027205.424 1866255.798 532938.8776 548411.6752 921669.3381 736690.6606 543729.1028 1342911.073 1071403.746 359725.3585 936045.9867 1311458.049 818337.4113 1101392.344 1149413.446 1072175.882 319762.0652 608134.8685 398185.7504 968628.7174 696972.6918 1283829.542 847359.1768 1020566.91 752837.8111 898110.6702 836993.062 970195.843 1028655.673 1162975.143 651764.4314 357501.2379 686030.296 442547.2364 548162.5899 329343.0261 727749.337 643392.4456 375104.4236 487582.7861 1197897.714 1069974.616 1108277.629 1095445.541 858237.927 1232817.491 547001.5521 624005.6728 669770.7389 1312958.539 622353.6789 1608944.861 677556.3179 552619.8194 740336.5485 750202.0027 502113.8286 1598495.627 1464606.736 718113.5107 840301.8952 887557.8486 921414.4204 817350.7151 538800.3701 751177.572 1007273.451 482116.5177 1265310.051 1049955.912 846482.7334 555820.7435 348421.1032 926583.9705 1058374.755 1005747.217 721607.9986 802804.9838 528092.5479 663205.9238 695875.5901 467589.3899 506621.0929 832278.1909 769948.91 987072.2456 442423.6451 528585.5415 1011868.896 917321.6429 740792.3351 1096545.114 1116841.198 1104236.423 1110365.214 515235.8115 1263479.329 991031.6997 784096.6758 857992.2978 778617.9637 825007.0913 744558.8729 1285186.525 954009.2065 702163.3156 1360388.375 770208.6365 631485.2985 887984.5529 0 0 0 851693.0944 420491.9393 761069.4889 1275668.097 603414.1344 1124941.381 913398.7338 890464.2419 932149.4084 582922.9011 624215.0252 472282.4658 537117.4679 528944.128 450505.243 727219.67 600863.6088 663129.4652 596097.7162 934545.7125 607735.1726 1482559.405 942655.0969 839680.0011 816692.0781 994308.8074 C03758;C04227;C16666 Dopamine;4-(2-Aminoethyl)-12-benzenediol;4-(2-Aminoethyl)benzene-12-diol;34-Dihydroxyphenethylamine;2-(34-Dihydroxyphenyl)ethylamine;Octopamine;1-(4-Hydroxyphenyl)-2-aminoethanol;p-Hydroxyphenylethanolamine;Vanillylamine M+H;M+H;M+H Multiple InChIKey=VYFYYTLLBUKUHU-UHFFFAOYSA-N;InChIKey=QHGUCRYDKWKLMG-QMMMGPOBSA-N;InChIKey=WRPWWVNUCXQDQV-UHFFFAOYSA-N 154.0863 248.9 3;3;3 154.1227_13.1 28355582.57 26415342.44 25889113.49 25905740.73 248525727.6 242549883.1 26958577.5 25755128.33 25661617.39 25725609.09 25645854.59 25343565.9 25637403.56 25633565.58 25821373.19 25889284.24 25734193.52 26411423.08 25654708.5 25598049.92 25583835.91 25540811.04 26292173.53 25582002.97 237141148.7 240415302.7 25611400.81 25736794.86 25734186.85 25610507.01 25629335.4 25613489.89 27057325.8 25525808.63 25675221.75 25767552.07 25608436.61 25542106.38 25481975.34 25664470.87 25625073.2 25879967.43 25657772.74 25750036.37 222292255 229239564.9 25594774.89 25644878.09 25331736.46 30348411.04 30234003 30197355.8 219108046 219478044.1 30525157.15 30446426.96 30724894.83 30596603.79 30425770.92 30570890.2 30282608.95 30343892.92 30187412.21 34386355.38 32302433.69 31323775.09 31059498.17 30612175.39 30316703.6 30367758.76 30231634.39 29932436.08 197859443.3 195800251.4 30036627.72 30173320.47 30449345.34 30312584.38 30193304.78 30178161.02 29948766.21 30134746.98 30144295.79 29984915.3 30132456.91 29971782.58 30052401.87 30224503.78 29941645.94 29750626.21 29880729.86 29873638.52 254191288 254950656.6 30148408.81 30045686.7 30083086.23 34091065.66 34061890.32 34017005.45 174043664.1 171772674.4 34184189.82 0 34130137.67 34358866.1 33953573.14 34091350.75 34211815.69 34388841.18 34346419.37 34335364.76 34190587.66 34306807.73 34192412.97 34204268.23 34096160.24 34058522.93 33912685.08 34411289.16 169870097.5 172077097.7 34345679.8 34132918.22 34074721.18 34135148.95 33957108.98 34085584.18 36231008.86 34072403.44 34123343.67 34009443.19 33824575.9 33869888.4 34138484.86 33939605.63 33913432.97 34059852.12 33900870.54 33992680.32 224532805.1 225785471.6 34171181.24 34271858.4 33964128.84 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1253740972 1355801505 2028284696 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C10865 Pseudopelletierine M+H Unique InChIKey=RHWSKVCZXBAWLZ-UHFFFAOYSA-N 154.1227 13.1 3 154.4814_151.2 0 0 0 1033741.973 0 0 624837.0133 0 0 0 0 0 0 0 928049.0634 0 0 0 0 0 0 0 1080409.646 1096275.233 1482482.203 469244.2118 0 0 0 0 1190466.413 0 0 0 0 0 0 0 0 802439.5378 0 0 954599.3808 0 1147143.613 1034589.768 2141947.044 1396896.006 2417388.713 1776112.647 840625.8386 960048.3432 0 1479836.963 1586549.348 1284804.933 914119.1012 1451056.769 1733668.418 1205297.585 1888753.117 1439647.409 0 0 1122786.836 2137956.033 1838046.197 1390786.806 1543817.366 1551685.053 1338551.678 1637138.495 1081720.262 1343781.828 1189905.41 1281842.814 1444387.043 1281548.99 1400915.644 1489667.524 1228476.706 1196450.889 0 0 1517558.961 377050.9122 1543471.941 1135714.288 1227330.346 1371744.494 1257204.084 470240.306 1023005.219 935875.8461 1057338.121 1851027.476 2011367.215 1188726.942 1273808.31 1386388.789 275083.6182 1180205.402 1659658.795 1092072.683 1001964.719 1367990.84 1289140.417 1403552.504 1526029.317 1446277.943 1135378.288 1240988.442 1208572.68 1793130.688 1604639.559 1275425.095 1085567.143 1593773.082 756270.4451 1302691.271 1282464.25 1344942.143 1295452.146 1288846.258 407785.6998 1485958.188 1570887.042 1353649.163 1108779.946 1330794.278 1451765.52 1420123.917 1686784.775 758654.1434 1347637.57 1038515.908 1572744.371 1476170.172 1520594.267 839907.8273 1159517.219 623412.2276 1334033.644 1585117.504 1896031.106 2054088.497 1458945.239 2126845.362 762391.4432 770173.2699 1421232.015 768670.303 1671833.906 1179645.231 1301140.445 1224880.361 1572218.073 1376886.915 1736250.046 1275619.299 721617.4047 1368310.677 1225353.068 1207375.375 0 890217.0301 1539521.64 756077.2313 716790.3355 1238852.499 1153085.745 0 1369274.273 1165841.773 1020881.891 1607579.04 1294341.742 1481466.849 1752003.422 1429356.251 1540931.345 1523668.1 1441950.67 920598.5774 1287616.773 826845.2913 576863.5753 1908685.2 1380343.503 1298412.614 1080309.352 - - - - - 154.4814 151.2 4 154.5181_267.3 541955.1888 553697.1418 1724582.545 923947.3462 1115938.259 689558.9272 565728.4452 496731.9147 684298.2194 419708.977 707536.9954 705460.4204 548533.3101 851734.9873 419020.6195 659492.8102 621516.333 575389.4778 736892.7725 506724.2177 807710.0125 521202.2193 538778.9799 660739.1642 1216688.187 1200571.726 461729.9701 724816.2261 800966.2559 814997.7069 548251.628 407086.1923 709837.996 452287.484 806706.7435 471371.0651 294738.2191 900094.3395 489318.7157 603273.1973 405249.1238 513888.9638 387093.6623 850322.4869 1031231.176 1013675.375 1782111.648 1793696.656 473097.9657 573125.9387 2146181.317 1451226.952 636502.3929 804387.542 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2326421.789 1538092.676 1269672.566 1653663.926 1791529.405 2085557.058 1397559.493 1152550.806 2310422.032 1545933.642 1547183.276 1764307.577 1810731 2677529.526 2073683.261 1572263.498 1784708.485 2939699.717 1591623.918 1825521.484 2144395.227 890404.377 1205898.586 457800.6376 704041.4866 479727.9447 515640.3521 389409.5282 469276.9308 1642214.097 1874108.225 982554.1028 2415089.853 2569422.485 2771284.526 2098486.234 1985740.502 2397328.682 1622861.148 2336539.716 1963027.438 2197799.012 1885959.67 664816.0947 989815.8529 1493492.189 1266748.631 3390608.924 1563202.621 2019418.275 2078382.818 2481262.428 1356508.366 1978004.97 1386805.091 1487902.794 1475783.551 1197853.048 1672873.811 2502117.693 1257427.838 1338744.036 2514217.779 2278950.502 1747902.285 2752576.583 1909612.397 1874870.936 838432.9491 829718.8488 541548.4282 784246.1128 - - - - - 154.9801 123.9 4 154.9902_283.7 556506206.6 236625799.2 295275236.5 23639159.25 530512295.2 0 295902086.9 214705133.4 329223500.3 0 206442916 149579524.2 126718164 112421791.8 42072976.59 521997437.2 546974978.6 80624154.47 149928101.6 391205208.7 161626564.1 72632853.42 188458280.3 512143895 354611105.3 243649436.3 165373295.6 0 275282595.5 177340013.4 233467323.7 220883668.2 275227265.7 11801217.16 0 13217728.37 105265379.8 453844455.7 223830807.9 59690931.16 0 609744148.5 291893095.9 302461384.4 0 20520550.77 27547069.73 0 0 88869391.78 89950057.18 279744727.6 317792811.6 66140978.98 67886217.61 94106868.15 287275304.9 229962603.6 92579659.99 97839504.9 105811193.6 263535894.1 154846072.7 928083702.8 64246373.68 98703069.78 76200787.24 118911058.9 103213473.3 676162129.2 101294504.3 494333347.8 84039200.47 61087463.62 85175182.86 64917412.23 156775178.2 96389647.36 91883558.14 135478811.9 153350974.4 504766782.9 249417677 75583169.84 308961622.2 465549684.2 82819397.36 85474988.33 82218160.58 157233040.1 84538684.07 0 82338778.19 188890738.8 0 48307550.02 107278237.4 0 0 66420069.35 0 0 621344370.7 93002647.26 64282789.51 656797276.1 457849645 731183598.4 233148197.7 48051312.31 102817007.4 44738101.11 83373081.09 316497967.9 57136482.52 99253300.38 82334238.24 48872698.8 82488125.56 108894111.9 0 0 50657254.87 183071783.7 149048573.4 101682796.9 74910609.99 572978975.4 196728752.3 84032361.86 62826986.9 160638026 167547622 131710299.8 196380138 47742064.36 78797528.62 320137247.7 75439273.74 388981730 230335303.8 267418091.5 28637390.86 4420456.097 75499371.09 84291881.12 0 61147435.53 172399038.2 0 618411360.3 0 0 242254212.6 586912549.8 117598843.9 122472736.3 273086941.5 206909260.3 234048415.4 28438521.07 93363355.63 70178748.64 261746727 59928718.42 156038519.7 0 68067479.34 84584842.23 34797281.86 294383916.6 118357581.1 113094611.2 94530318.49 118162728.9 121037310.2 363721955.4 0 615628955.5 118409741.1 215421027.8 93866670.33 264176563.3 110154831.3 121092019.7 141595557 80329870.28 0 85230190.84 309844040.2 99988233.18 - - - - - 154.9902 283.7 4 154.9941_191.7 0 0 0 0 1952268.607 2215768.573 0 0 0 994656.2558 914165.0794 504773.3245 0 0 0 0 0 0 0 0 851050.6225 1476718.309 844687.874 0 2073803.726 2365313.159 239612.0388 362413.2778 0 0 0 0 889792.1749 563880.9614 919696.8992 692511.8172 0 0 0 739496.9691 525362.9179 0 0 0 1280684.935 2384990.548 0 0 0 0 1276864.44 1562713.69 0 0 0 0 0 0 0 702022.5711 0 0 0 0 0 0 0 0 0 0 0 0 520000.5136 328641.3815 469189.5275 914099.7813 0 0 0 0 0 0 0 745055.632 0 0 0 337769.7439 697117.0807 1263444.037 406123.7255 863019.3723 2619461.625 2130717.593 769739.8449 875757.7599 0 224747.0777 361252.3904 433792.579 357801.0839 265498.8686 1569580.732 0 0 0 0 0 1162038.269 779952.7146 399166.7435 0 0 0 0 303500.5275 0 980097.2706 1359967.744 1046539.999 148654.6352 247760.6383 1119094.739 570748.0622 0 1890812.34 1044152.429 0 0 0 1114365.07 0 0 330992.7533 0 746522.7865 769308.6852 0 1892774.901 1709390.023 2858224.025 1562946.403 963679.5402 0 0 0 0 235788.1315 231748.0079 124941.3651 1361255.149 0 119159.8146 0 1310470.865 1146424.047 0 0 163246.6825 533235.8701 1968601.846 2268667.143 1725073.978 1346712.281 824588.7787 1288494.996 685671.3137 147030.0342 46525.43258 943510.5382 723713.1019 402329.0346 98316.05402 1118203.441 2265236.174 2191153.449 1797405.425 647505.7242 2421116.707 1803113.746 1961696.561 1158083.037 0 836670.4001 673483.4596 677836.0418 1293001.755 226651.4689 0 0 294181.2666 C00036;C03548;C03981 Oxaloacetate;Oxalacetic acid;Oxaloacetic acid;2-Oxobutanedioic acid;2-Oxosuccinic acid;keto-Oxaloacetate;trans-23-Epoxysuccinate;2-Hydroxyethylenedicarboxylate;enol-Oxaloacetate;enol-Oxaloacetic acid;2-Hydroxybut-2-enedioic acid M+Na;M+Na;M+Na Multiple InChIKey=KHPXUQMNIQBQEV-UHFFFAOYSA-N;NA;NA 154.9941 191.7 4;4;4 154.9979_190.2 0 0 0 0 2944802.341 2960691.3 249155.9281 327219.2876 0 1565251.318 1475140.949 1069535.114 1173238.242 415030.7214 0 0 0 0 0 0 2072552.665 2504577.162 1215649.788 0 3163144.154 3500851.171 879949.1845 714869.583 0 0 0 0 997812.2856 748173.7809 1213319.02 1199998.653 849909.7694 845307.6334 0 1011492.561 486311.4847 0 573322.1476 0 1958290.518 3273465.677 0 0 0 0 2178606.584 2141871.826 0 0 0 0 0 0 0 685188.74 0 0 1527438.505 0 0 0 0 0 0 0 451470.4077 0 603935.846 301161.1032 561969.6836 1477350.436 0 379753.3562 0 0 0 0 0 797453.9475 1157577.466 0 770419.4426 395259.3564 1055462.216 1981279.47 655848.722 1244291.626 3901517.553 2970890.101 1070207.854 1310883.75 0 54593.78848 0 310720.1459 0 163170.0091 1404287.773 1146641.963 947301.4441 0 0 0 1470932.784 844678.0179 779491.9379 452960.9095 1447974.101 771376.575 0 0 538003.4946 1508983.597 1544503.822 1327020.347 0 0 1382851.294 897110.5986 1122720.44 2492042.905 955759.15 1418844.075 1588622.053 549922.5328 1405144.853 0 1150080.982 442744.7221 3538354.972 944739.9849 873039.3011 1749581.337 3227552.159 2458044.577 3988808.051 2531178.211 0 0 667854.8041 0 0 721615.4972 275928.9323 0 1597812.181 230788.7966 155121.5455 159427.9359 1889710.988 1589904.9 807900.9672 690053.1075 176930.3392 669282.3483 2652063.219 3194999.647 2640387.806 1755253.275 1337064.804 1926466.798 926407.0769 59017.6937 0 1450352.001 854861.7633 654029.913 0 1467189.497 3111146.324 3170619.391 2617061.66 1044603.384 1927123.424 2546223.632 2865758.385 1632352.121 902207.7022 1155268.947 997789.6952 961739.5472 1815533.324 0 0 0 323060.0551 C05379 Oxalosuccinate;Oxalosuccinic acid M+H-2H2O Unique InChIKey=UFSCUAXLTRFIDC-UHFFFAOYSA-N 154.9979 190.2 4 155.0026_202.8 293941.8607 750736.4779 0 0 1111209.297 946018.3732 0 490451.4585 0 778203.697 901729.1072 0 0 365380.6566 0 769598.5171 506103.8738 694707.4897 934503.3095 0 892501.8052 571683.4844 668386.2045 916766.7914 830763.2084 1338977.973 261715.1679 815448.3086 0 0 802058.6669 0 893225.6394 0 347374.783 488597.0587 1563991.269 524972.6 840260.1005 382836.7916 536094.0715 1332264.264 1093651.45 911985.7318 2040464.321 1470725.177 0 377300.692 0 0 1789233.029 0 907758.3035 0 0 0 850186.5586 393900.1936 0 0 1346475.052 1207264.296 0 623459.1768 0 0 0 690136.6774 0 1323791.13 0 239614.9199 632827.7781 0 0 410805.5496 0 0 0 0 0 0 580291.9717 694392.9922 478372.319 999573.2866 1216960.824 0 0 560930.7002 575052.7189 334897.6812 675512.8475 557557.9365 574641.0453 500841.1543 0 0 0 2093563.506 0 0 639283.6115 822159.4989 598697.7896 569487.3003 0 0 437291.0431 880007.579 324092.1779 616042.0174 920276.1854 826543.4269 0 453618.9816 593917.5642 953447.4265 565784.0084 778599.0035 0 1014117.57 364059.5627 461284.136 1064538.852 508660.1038 586724.901 875886.8866 1512873.524 502534.3779 606286.0836 640794.1618 784081.4127 800588.84 340985.462 419807.5337 423024.7837 997597.0365 0 1099855.075 707292.1419 1636311.255 0 0 1151739.813 811465.7522 0 2101187.204 1327887.976 301726.8726 820671.3017 0 1443607.632 822440.4085 678009.3859 382801.1912 598075.6602 922957.2036 685482.3891 215472.613 1153411.247 1307328.426 817116.5545 907566.8829 742706.0188 383623.2193 169360.3338 950081.334 196381.7689 774341.7557 908886.0865 438593.3743 159032.1222 880735.469 986751.0029 1011442.117 795884.013 354375.3224 1217575.308 671024.2435 954996.5027 254480.055 661288.451 715733.719 974899.8271 729381.7129 686340.9776 2214692.741 1814716.958 1368106.337 132747.0193 C06011 Benzenamine sulfate M+H-H2O Unique NA 155.0026 202.8 4 155.0092_154.2 0 849422.8796 1108577.57 2271475.72 0 1313661.275 0 798942.9443 0 801802.2833 1342467.021 1112203.9 0 0 1071784.401 0 0 0 0 0 1180512.555 933396.3294 936848.2968 0 848209.1277 941132.7257 988396.7951 774511.5227 0 0 0 0 1223286.964 1564081.227 1154010.496 880039.4154 1340964.927 769527.6091 0 858853.3723 1299087.772 0 0 0 0 1249810.733 2790255.382 2342451.938 2801027.741 965946.1383 2049076.964 1476292.166 1084646.508 1236788.413 0 472013.412 588426.3858 1102107.861 1248844.273 991792.1084 592292.0782 0 1691656.562 0 2425391.131 1567562.741 1401312.103 677703.5091 708128.2185 1322620.526 1030342.431 1166726.834 1360393.841 1265007.06 1085361.331 1546056.84 1584882.551 515549.9296 1317644.597 858619.5752 809955.3198 674015.6835 1092366.245 1501181.88 1145636.088 1658522.394 1698960.751 1365219.344 867440.4687 1400063.087 1194764.06 758154.8038 1110012.968 1263396.98 2057465.726 2595669.14 1887041.239 1187983.882 155983.0442 1860878.021 903956.0214 701704.3374 179342.2247 760807.7783 1680805.947 1057828.116 997884.2312 1443049.194 1447445.961 999257.9392 1220878.333 735567.0192 852992.4356 1057434.721 1199960.004 1139876.25 1047147.679 661763.5914 1498866.835 601549.7979 908361.7989 452980.4458 1411082.221 1176375.353 3016566.648 1722123.269 700378.5494 1324563.802 1898973.231 2093183.767 883468.7672 1556136.003 2087611.116 1479281.665 1351640.473 1592311.134 1697717.629 1704545.212 0 1502116.183 1903983.948 1295705.694 1364169.927 1482184.31 1683244.955 863934.5226 1453552.46 1631656.866 717845.4946 667949.8993 1359184.145 1454952.332 677760.9468 786185.5264 1068380.989 1616375.17 1302722.758 625784.7247 1054542.233 694712.862 1741432.459 1254749.635 1193725.997 975058.9588 619158.1327 1939521.596 1148823.689 1548767.647 1492634.514 1027486.122 909249.0474 971227.0443 715146.7237 860886.3265 1336305.935 1855342.525 891816.8763 1019012.698 1612629.029 1543459.135 1819359.154 1975953.013 1399783.33 1590038.539 1310523.209 1675406.849 1444732.686 2030309.162 1002068.383 1721177.382 1074103.165 C02876;C03505;C03947 Propanoyl phosphate;Propionyl phosphate;Hydroxyacetone phosphate;Acetol phosphate;Glycerol 12-cyclic phosphate;132-Dioxaphospholane-4-methanol M+H;M+H;M+H Multiple NA;NA;NA 155.0092 154.2 3;3;3 155.0105_86.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1237137.757 0 0 0 0 565311.2597 0 0 1139793.709 0 0 0 0 0 0 0 0 0 539673.0959 0 0 0 0 0 0 673457.8527 520446.4084 787189.6012 267320.8596 334805.6162 562156.2887 530015.353 716346.8253 261039.0476 0 0 0 0 612195.1554 333510.7302 415455.9759 0 509978.2064 346795.4671 1929583.456 741957.2893 788334.1781 2205449.491 286216.7696 954431.4316 382273.6386 574185.4798 1007334.71 412721.4615 696200.1941 412686.5749 1314198.216 227012.7519 1294919.667 1316954.999 1155259.393 948772.3823 631426.9415 570484.9039 1576256.586 1239620.349 1160236.298 0 0 0 0 0 0 625968.9607 667494.43 573961.5143 653583.001 585093.5844 259494.3251 0 567729.0635 458497.385 2490730.282 1373810.148 240495.2845 800223.1741 431673.8692 704185.0079 574506.9171 725268.8492 694870.3843 348532.8743 456104.9862 632905.5382 676840.5733 192307.0646 782098.5228 1163499.689 1063223.254 362502.8398 322073.8045 527056.0323 823000.0716 670725.7584 807115.2864 1937541.035 717289.3084 581602.2187 837970.7865 733447.6393 537936.7893 138803.56 366345.9875 940814.9487 913217.2311 0 0 0 0 0 0 631785.362 682767.3568 275346.5648 299882.743 246605.6159 816884.4259 829450.3388 818822.0848 504392.3596 419936.0771 596606.9195 1311099.513 1232490.595 0 0 0 0 1851149.316 150507.2473 609012.3514 599966.8301 576422.8317 763672.68 141973.7367 439566.5481 1626808.84 0 0 1444172.182 277507.1138 0 1336154.07 435701.4197 826175.3388 933306.1356 229626.9015 946192.1613 988877.5459 1191328.082 0 0 0 0 C02876;C03505;C03947 Propanoyl phosphate;Propionyl phosphate;Hydroxyacetone phosphate;Acetol phosphate;Glycerol 12-cyclic phosphate;132-Dioxaphospholane-4-methanol M+H;M+H;M+H Multiple NA;NA;NA 155.0105 86.5 3;3;3 155.02_114.7 0 0 0 289670.2104 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 552017.5666 0 0 552871.0681 1612950.852 0 642026.455 0 0 0 0 496180.9975 0 647559.2365 1551792.898 749553.5137 4114805.213 1661783.88 1300872.883 3333967.486 3589895.898 0 0 1303656.406 862090.3726 477574.8859 556396.0822 1811975.893 0 1092466.223 971038.6713 0 0 0 0 0 0 0 787352.1321 0 0 0 0 0 918143.6129 0 0 1213110.984 680713.7262 0 3232168.159 0 0 223012.237 1214153.373 0 990543.1966 754130.4047 0 535096.3566 2034869.875 1018036.709 1166985.73 331238.589 800110.0166 1239195.208 419968.9358 0 5086838.57 1113286.315 1903771.935 0 0 525218.5546 507627.6055 0 0 264539.3096 161370.8103 0 0 0 1002081.353 1163582.953 2809844.723 0 2815125.841 3376217.829 1204821.065 2751106.884 884605.2678 2898622.248 1197143.249 0 1528682.148 256819.1887 1166872.516 0 1423384.809 0 0 929030.8433 1917239.056 1426341.023 2088020.95 826137.7284 0 2545282.825 0 1803264.462 843822.3332 2370304.266 593853.981 0 1802807.657 517409.7748 0 0 1408842.313 1068194.981 1172291.123 64297.78552 0 1666181.979 0 1501197.188 0 656040.7488 0 1103166.741 0 426072.156 2179493.728 1334664.988 1622596.184 1303444.311 0 1218351.396 1125521.729 1349100.777 2465462.45 583663.6928 0 1588427.39 0 1531586.872 0 0 1759457.329 1194817.944 1904390.364 1190192.572 1575300.244 1146898.122 2275213.372 2182956.102 0 0 979207.0335 1423522.722 1949991.04 3046076.284 3229178.625 2674059.152 724583.6865 624040.3675 0 0 0 476850.6333 C00265;C00950 Dithiothreitol;14-Dithiothreitol;threo-14-Dimercapto-23-butanediol;DL-threo-14-Dimercapto-23-butanediol;Dithioerythritol;erythro-14-Dimercapto-23-butanediol;DTE M+H;M+H Multiple InChIKey=OWBTYPJTUOEWEK-UHFFFAOYSA-N;NA 155.02 114.7 3;3 155.0236_44.4 0 0 0 0 0 0 1608342.249 0 0 0 0 0 0 0 0 0 0 0 0 0 792289.4123 0 0 0 0 223975.5713 653088.713 524900.9414 0 0 0 0 819221.4041 0 0 0 0 0 540905.4783 0 601691.0934 668543.6125 0 839169.3217 843210.2838 735801.415 0 0 0 0 0 0 306747.7819 412675.6714 0 0 0 0 0 1327493.775 256732.4187 0 0 0 324043.0142 392596.929 0 0 957634.6347 580246.0371 2399984.098 723220.7572 488363.2145 457859.8389 689874.0402 1160359.078 517477.3339 2030584.902 2368135.733 712225.5138 573454.5465 859162.8054 551428.218 1230194.582 636351.48 1344618.224 763469.4883 776670.2062 513364.6845 850689.6137 755296.5954 601404.3125 994657.3328 615959.1589 0 0 0 0 0 0 422269.0483 866497.8443 0 1254675.422 681214.6776 396617.3497 0 640493.3173 0 550193.9343 478632.3716 388718.9391 1021093.929 274862.2416 778820.8396 1205020.948 515545.2672 393010.2221 202720.993 450105.2658 466425.52 343586.4058 534766.34 837179.2902 824223.3428 1372104.279 375566.2156 1280910.499 945564.4825 2699280.502 700634.264 873821.1299 1552493.237 880926.3546 866138.174 617138.2087 866523.0386 678300.393 1086317.607 886165.0298 694297.0309 591633.3319 0 0 0 0 0 0 377512.022 458594.1761 0 2087365.714 512494.2956 472712.1888 595351.9817 471293.5848 0 0 2028310.774 451902.2022 847472.1191 588614.7514 0 0 0 614906.4582 2195818.898 640384.4033 572325.2841 546804.9289 630787.1945 425524.8212 2037842.802 611899.6098 449107.4044 1553480.06 587424.7066 431891.7458 872948.7833 671233.3469 617911.8834 577496.1866 880906.3717 1590477.331 889147.0262 688312.9515 620081.061 0 0 0 0 C03474;C14510 4-Nitroquinoline N-oxide;4-Nitroquinoline 1-oxide;Nitrochin;Fensulfothion M+H-2H2O;M+2H Multiple NA;NA 155.0236 44.4 4;4 155.0254_243.9 1362468.916 1678432.207 775180.7193 0 1742543.733 905058.5606 0 917308.6458 1642706.369 0 510874.1169 0 1552204.377 1580128.591 0 1557858.984 2612251.429 0 884642.7388 0 0 0 0 2027359.57 1434093.11 0 1286728.962 0 935342.6026 1384822.892 0 2324995.837 1041727.752 0 90410.3814 0 1058606.217 959772.3844 2140733.42 0 0 2517542.567 1394369.265 2004205.828 0 0 0 1636297.716 0 0 0 0 843117.9472 0 0 0 1066583.695 623631.696 96964.32415 0 0 1912715.699 1873478.709 2658445.181 0 780660.0511 0 1177073.574 0 1553002.932 0 1139325.784 0 0 0 0 0 0 0 0 0 1566284.189 0 119263.0933 0 870760.356 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2063681.023 0 0 1698104.853 2816352.089 2523282.833 0 0 0 1888651.222 1077277.734 505249.0054 0 0 0 0 683045.7355 0 0 0 0 0 649292.7846 0 0 0 584463.8263 0 0 0 0 0 1712469.515 0 0 0 0 0 0 663701.2613 0 0 0 426549.1324 0 0 0 0 1395638.72 0 0 964518.6698 0 0 0 2613278.951 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 749092.0237 0 837387.5044 0 0 0 0 2433444.922 0 C06647 4-Chloroacetophenone;p-Chloroacetophenone M+H Unique NA 155.0254 243.9 3 155.0435_72.2 24952672.31 10210676.9 7576904.303 7386069.767 5341197.679 5511839.909 2640168.146 3384068.895 8728945.722 5539073.691 5712512.052 8578076.159 11261848.91 5677142.486 5644762.506 6757846.713 4238204.171 2583527.242 3737920.668 3965065.863 3934704.556 4600851.607 4414720.359 3753758.051 5493896.338 5165700.161 6401866.933 4273873.131 8464689.866 4155543.064 4934221.619 3634961.801 5897233.114 6113977.064 5432314.57 5957147.725 8951705.933 5096091.701 3466783.82 6220596.549 4041527.677 8543639.203 5332206.378 4205363.583 5247649.75 5401014.593 7306224.912 7337170.463 8551738.38 9569592.785 7581744.446 7159107.642 7619456.13 7386157.523 3610921.478 1595771.604 2817155.048 2481318.177 2803433.369 6903075.419 2283501.6 3726111.673 17317684.27 4388700.722 4897129.393 2693501.235 2142712.295 6715498.697 12594905.24 4364099.131 3924616.812 4662222.736 7415887.478 7636837.311 4473069.07 7627568.613 3560896.344 2989842.804 4613528.33 4333543.534 6477351.686 4626746.505 5457994.22 6057218.169 9146462.495 15029920.8 6896752.88 4711513.966 2993024.108 7889085.08 3130558.297 2301629.865 8613311.496 8635310.682 7478530.8 8349112.485 9235027.064 7667974.337 7171008.353 6813325.754 6124397.246 5677918.824 6794115.144 4348367.822 6175773.685 2321679.4 6315357.936 2563403.71 4763702.836 14476702.06 6863040.035 1320352.443 5456018.998 5476181.824 4219169.81 1240659.688 2736817.53 3131024.832 6199736.406 6604780.719 5932054.153 5742188.196 3301938.291 5686629.182 6975554.719 6556352.776 3665957.568 7843456.221 13187724.27 16407642 6638300.448 6907692.891 12514692.61 4164826.403 11376365.16 4119658.377 2877908.227 3021471.838 3760751.725 3508028.359 6711584.212 6681640.575 5761584.076 5776748.819 7956953.209 6337323.107 6244194.967 6257653.427 4932981.698 5384442.345 4073215.07 3262498.114 3871703.204 2680701.897 4789558.533 4713243.838 5385244.764 9083194.626 4482789.165 6109690.614 6281333.535 7597598.832 5959775.443 4859591.018 5183174.123 9149184.087 4450464.819 5210163.114 5093466.913 5413162.81 3988695.279 5539399.332 3778033.505 10196919.79 8609522.736 7085353.942 4563473.103 4701588.633 8012129.687 4381701.031 5392467.992 5296878.031 4823963.624 7109154.85 5599462.566 5657717.002 5866244.343 6187028.903 6287760.18 6783523.097 25472352.51 C00152;C01043;C01905;C02037;C02642;C16438;C19258;C19301 L-Asparagine;2-Aminosuccinamic acid;N-Carbamoylsarcosine;D-Asparagine;Glycylglycine;N-Glycylglycine;3-Ureidopropionate;3-Ureidopropanoate;beta-Ureidopropionic acid;N-Carbamoyl-beta-alanine;Asparagine;Methylazoxymethanol acetate;N-Nitroso-N-methylurethane M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na Multiple InChIKey=DCXYFEDJOCDNAF-REOHCLBHSA-N;InChIKey=SREKYKXYSQMOIB-UHFFFAOYSA-N;InChIKey=DCXYFEDJOCDNAF-UWTATZPHSA-N;InChIKey=YMAWOPBAYDPSLA-UHFFFAOYSA-N;InChIKey=JSJWCHRYRHKBBW-UHFFFAOYSA-N;NA;NA;NA 155.0435 72.2 4;4;4;4;4;4;4;4 155.0468_27.4 0 0 0 0 3858992.962 3986399.59 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4258207.01 3635689.836 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3800101.435 4135360.349 0 0 0 0 0 0 4461944.472 4738820.822 0 0 0 0 0 0 1296402.248 0 0 0 0 0 0 0 0 0 0 0 4487284.264 4114586.53 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4547285.447 4429386.236 117382.3257 0 0 85269.126 0 0 4863440.101 4302206.788 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4482051.54 4583189.021 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4411564.134 4541135.783 968519.2339 0 96360.24364 0 0 0 3524968.357 3944977.492 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3848809.528 3721886.522 0 0 0 0 0 0 0 0 1885063.707 0 3261900.736 0 1846538.098 0 0 0 3801404.217 3838829.942 692423.4035 0 0 0 C06608 Diethylphosphoric acid;OO-Diethylphosphoric acid M+H Unique InChIKey=UCQFCFPECQILOL-UHFFFAOYSA-N 155.0468 27.4 3 155.062_66.5 3280246.428 1511519.333 0 6998582.19 2928559.864 2311319.932 1366262.42 1850351.979 2179637.231 1252040.805 1592092.832 3097806.647 3130162.649 2840829.582 1678449.241 3176710.33 2180703.626 6103891.266 2592581.304 2186858.218 3718522.143 2929599.674 2144973.381 2563415.457 3011912.71 2359129.128 1418798.163 3705080.352 2986919.647 5590806.905 2320415.386 1550032.437 3468363.283 3120925.744 2381874.035 2358787.541 5912831.042 3050357.597 2324541.522 2758580.248 1688190.752 3409158.309 1712981.672 2339886.872 2779985.389 3026309.04 1524669.446 708742.0088 1254311.032 1357697.312 1369466.143 6492437.454 1865496.255 2359095.213 3300683.328 2562967.836 1682988.477 1978209.873 2181424.42 2132302.319 9219674.281 3093374.087 2610777.769 2119792.904 2675639.631 2411549.801 3619413.65 2628118.763 1739281.982 2525432.478 3129764.853 1664970.06 2256621.459 1870236.506 2542795.665 3198845.173 3091513.095 2642568.833 2609911.146 2562145.597 2331009.346 2290090.005 3805395.886 2947455.949 2669713.535 1723315.464 2158492.484 2644182.868 4235473.601 2105426.196 2624293.217 2406429.442 2162011.042 2024511.609 1273495.759 1797761.107 2377282.63 1122979.126 8209276.908 4481864.357 1927566.753 1917703.883 3933559.583 3266208.456 2656679.809 2494225.433 2540360.629 2588360.728 2675696.537 3775598.009 2560571.34 1829810.523 2416853.567 2390180.78 2490573.307 2902281.31 2217933.116 2424897.722 2268041.653 2683007.987 2211354.371 2133306.785 2156163.09 2598706.469 4422469.247 1844449.919 2255146.292 2594381.023 2430717.97 1816178.859 1918495.972 2246697.545 2484613.296 7613172.681 2824102.659 2468286.251 1957381.202 2038000.902 2113620.935 1878372.373 1925726.744 1827130.138 0 2950436.168 2446450.874 1140242.713 1975128.846 460976.243 2071805.781 2002871.753 3509108.15 2710377.245 2171864.893 4081616.088 2419993.037 2683004.312 2844666.642 2990028.514 2811292.299 2167724.847 2011940.151 2820284.268 7617950.438 3229127.49 6764505.963 2327704.375 2816193.935 2270253.376 2110006.007 2274237.519 2208233.176 2787956.942 3181381.689 2555216.498 2809755.254 2214129.749 2426125.662 2945549.907 2444090.322 2288049.621 2873707.159 2338799.17 2831636.759 3583182.234 2645513.596 2116931.334 1904244.85 4847681.484 427866.6983 1364544.12 849692.1192 C17204;C18675 Indole-3-acetaldoxime N-oxide;IAOx N-oxide;Fluoroacetamide M+H-2H2O;2M+H Multiple NA;NA 155.062 66.5 4;4 155.0656_113.2 0 1303712.55 1238793.88 1152596.159 9020664.779 8385648.897 1321549.377 2015235.363 2839814.642 5040132.547 4705272.181 3053590.443 4002309.154 4304725.03 1779122.359 5482041.639 4036211.523 2122815.227 2942717.36 2475975.928 4763813.35 8579488.338 3459588.63 2665046.676 11684485.88 12783216.64 2844993.51 3916363.806 5224682.575 4274829.012 4502495.495 3942849.491 5891567.273 4149088.195 5370008.41 5727156.768 5922177.798 5648476.076 2733383.652 4186404.196 3982017.052 8603085.48 8284919.94 7028576.244 14872662.56 14326886.62 1907900.724 1863464.397 1983482.562 1618122.088 3144707.51 3348421.031 3041861.647 3088625.823 3348874.543 2139648.63 2456033.063 2980376.781 2941378.928 3235139.204 1531671.22 2190974.937 4837892.778 3203395.98 4303980.118 2837882.148 2890433.405 4432499.005 3555429.656 3472176.746 3379247.361 4967795.577 3566601.733 3255818.923 3659908.265 7756679.732 4168017.509 2805356.059 3900686.63 4701351.98 3366297.082 4599555.999 7327772.441 8010217.205 5121341.246 6770130.677 4718463.866 5082426.511 5796440.471 12484822.13 5754608.819 7208932.627 17373950.8 17274440.04 5833701.68 5284147.282 2435450.488 0 1004328.148 911408.3121 1923048.983 1980684.548 4640416.164 1229349.435 4221352.206 3253330.906 3214586.019 3962370.048 4457039.555 4046300.289 4307568.974 2581909.797 9615560.736 4967066.67 2495391.2 4370689.485 2696700.965 4812483.025 5500252.891 3973006.888 1712160.378 1455867.053 5159484.113 4404524.26 5781711.237 8227329.411 4390109.364 8138193.236 8964815.656 6377926.7 10194394.26 5756503.383 7939242.855 5080286.65 11362124.51 5566393.284 5222897.245 7412728.877 9217134.377 11792674.36 12809374.05 12744071.89 1397374.04 1213237.256 326962.9463 388285.5396 403069.7731 401673.2674 1457749.349 1496023.745 6121077.566 1148696.897 1918615.631 1506734.537 6390584.056 7416131.764 5179491.683 6567730.572 3378890.224 4639344.545 9778055.389 9864770.056 7759597.651 6800403.773 4480214.642 7944373.56 4081563.093 1567748.9 1518357.587 9758449.457 9416031.849 7240125.778 2104804.944 6993540.709 10667100.96 10098266.87 9259810.757 4626362.665 9865266.77 7521341.474 8708747.27 6099731.335 5615909.28 5316767.282 7646591.222 8081894.052 7503208.508 576388.8493 480322.7744 731568.8648 633573.5564 C01678;C11015;C13773;C18645;C19214 Cysteamine;2-Aminoethanethiol;beta-Aminoethanethiol;beta-Mercaptoethylamine;Mercaptamine;Thioethanolamine;Aldicarb;11-Diethyl-2-hydroxy-2-nitrosohydrazine;D-NONOate;Butocarboxim;Citrus Red No2;Citrus Red 2 2M+H;M+H-2H2O;M+Na;M+H-2H2O;M+2H Multiple InChIKey=UFULAYFCSOUIOV-UHFFFAOYSA-N;NA;NA;NA;InChIKey=GJUABKCEXOMRPQ-FMQUCBEESA-N 155.0656 113.2 4;4;4;4;4 155.0691_42.9 6630882.23 2536076.724 3566304.155 3711540.477 14428619.18 13677647.45 5083779.34 5414088.97 9645488.19 6734269.139 7406273.043 6344596.931 5988966.852 7849779.156 5549102.979 7510654.87 6979044.196 8086399.07 5542855.994 6485817.375 7326816.304 8475615.673 8769087.265 6666763.293 12220138.17 12753063.53 5946875.878 6367993.002 6635810.768 5511770.233 6501518.255 6504641.168 7533803.588 6535140.695 6008164.572 5684712.781 8820813.738 6078380.592 5581761.203 6202045.873 6132410.584 7415565.897 7743646.736 7454948.724 11519530.15 11906107.54 2921575.49 4178851.636 1832040.222 4913236.026 15699265.34 14445108.09 10893184.69 10545067.53 5830315.619 6016696.819 5837089.776 5502412.178 5674559.537 6409129.184 5321782.587 6828215.994 6855023.337 5626041.441 5961340.679 5053138.843 5195425.213 6257904.042 4531583.666 5063468.41 5873890.023 5119795.414 9112402.952 9789584.284 5253928.676 5616450.88 5499011.461 4741394.463 5772720.927 4899923.519 4727950.593 4962112.678 7054981.923 5205441.447 6683667.026 4979370.735 8199277.524 5251503.848 6710714.841 7024268.87 6672848.258 4815718.529 11261667.75 11104259.95 11502444.28 12391333.27 4118680.598 2601822.838 7425088.559 7235534.513 11005347.07 11492055.1 4646379.596 3743907.007 4732266.466 5212685.432 4911200.689 4110142.513 4993604.875 6209086.369 3802772.697 5744896.989 5615056.112 7276683.937 5841947.722 6372131.553 4629135.548 6042420.844 6326797.4 5175474.152 10196446.72 10451503.25 8069082.384 7052894.963 6317566.101 7759909.28 5566161.469 6589606.329 6773703.83 6107490.01 7766099.589 6782097.226 7907842.881 6973073.314 9969386.928 4978614.787 6829572.82 10362532.89 8653264.884 13588378.11 12708701.87 12628488.8 5872094.88 6952598.551 1813022.587 3783961.996 4149609.382 4083311.739 7103175.779 7152998.478 7162008.957 6104535.859 5860325.469 5690675.349 7300855.377 7146669.451 6368892.03 7420863.473 6347536.702 6111003.368 8153328.844 7803115.63 6977109.127 7560757.697 6556877.667 7751178.928 6876375.083 7321301.651 7101266.252 7911117.237 7994388.845 16948585.62 6687615.358 6737644.426 8567355.153 7047499.812 8509522.448 6636723.216 4989031.259 7679091.577 7472495.894 10813603.78 5952593.763 6227661.677 7628173.199 7917225.289 8267592.672 4098845.173 3977022.215 4083156.758 5602926.9 C06317;C10787 Vanillyl alcohol;4-Hydroxy-3-methoxy-benzenemethanol;4-Hydroxy-3-methoxybenzyl alcohol;4-Hydroxy-3-methoxybenzenemethanol;26-Dimethoxyphenol;Pyrogallol 13-dimethyl ether M+H;M+H Multiple InChIKey=ZENOXNGFMSCLLL-UHFFFAOYSA-N;InChIKey=KLIDCXVFHGNTTM-UHFFFAOYSA-N 155.0691 42.9 3;3 155.0751_51.7 2365158.637 921222.8407 1327013.848 1303221.424 4434604.446 4461946.543 1821481.63 1846676.29 5360849.357 2272498.901 2333684.492 2180311.157 2824213.511 2590998.88 1880317.109 2544702.677 2471824.694 2134418.929 2023849.378 2193127.307 2508081.965 2913456.172 2887916.164 2281206.591 3876617.22 4013835.881 2084175.49 2246625.91 4132869.913 2149890.921 2225340.013 2363042.803 2312897.381 2289898.709 2293486.397 2067628.749 5102598.313 3884753.528 1913756.856 2240515.893 1976794.002 2753445.866 2675253.221 2464101.751 3699063.516 3698636.41 1156637.811 1093658.833 1099038.992 1117135.291 5821518.289 5958904.239 4311246.333 4150938.394 2231201.457 1949696.739 2043363.637 2004623.477 1948244.274 2232598.639 1778403.539 1934286.708 4967560.739 1882890.715 1894533.321 1513135.067 1472452.673 2176695.384 1423601.408 1635624.51 2099527.325 1749592.656 3499034.504 3433550.512 1721959.552 1962699.816 1905568.251 1741388.369 1762755.966 1534811.037 1494359.275 1692845.046 2584507.934 1553259.884 2284642.907 1657714.236 2989251.434 1759729.674 2480041.921 2497308.238 2416783.054 2561287.506 4427768.276 4376778.696 4714671.256 4796799.203 1038049.615 925858.6314 2455711.212 2201782.097 3261780.747 3155213.361 4322162.185 1567483.429 1806915.48 5107772.546 1731226.515 1559124.463 1806457.597 2053336.698 1490509.002 1963612.402 2853907.399 2182820.576 2083759.161 2045134.082 1654007.935 2061917.867 4128843.855 1760321.925 2981284.398 2982498.231 2624192.945 2311059.427 1952134.131 2437710.514 2182289.524 2316443.116 2119153.642 2153385.893 2353164.264 2326169.185 2516059.745 2287427.036 3508213.133 1828550.746 2226880.562 3778898.306 2658991.677 6611135.299 3573649.213 3588915.321 2160792.508 2157063.591 947071.4436 492903.0368 805184.77 754202.8583 2859663.206 2832539.04 2659928.022 2246425.874 1949955.048 1789407.374 2933683.636 2731125.024 2528745.709 3359545.251 2133933.209 2152993.37 3530431.981 4449250.353 2133269.911 2381295.667 3089879.578 3174259.091 2464650.43 2716631.177 2625970.6 2930343.78 3430905.336 3101297.268 2678454.111 2505100.638 3519237.933 2717037.453 3421023.102 2678935.729 2462799.299 3046727.062 2883401.262 2657254.803 5404573.957 2034778.031 2541010.284 3433832.717 3368116.625 615935.9885 549254.2764 430961.6878 1710309.449 C18980 Dimefox M+H Unique NA 155.0751 51.7 3 155.0791_101.7 9398368.76 3803502.809 1854535.764 2439762.815 1262308.628 1190961.379 145484.344 553059.567 263429.6537 982667.9076 872251.8405 258868.8385 855511.7384 465047.7072 836110.9559 549377.5948 748339.7403 142929.524 181791.5392 363315.0781 204643.1944 1255996.923 249456.2369 162928.7354 1187150.697 1167382.875 243581.8572 292609.6442 544257.976 351472.3171 288199.3763 328240.3168 760642.0971 318528.0669 376087.1539 113981.7898 0 298595.6689 135372.9487 271853.2134 378766.3454 600548.6193 305366.1012 376818.9205 1133217.471 1021605.703 2525937.449 2605182.86 6027376.363 7694484.712 3296831.602 3180204.542 319293.9079 371583.2975 212389.0179 150589.6127 268309.8543 187033.702 279106.4714 241835.5343 182700.7259 346054.3081 1488805.575 742583.2762 554146.0277 315758.6651 164332.6031 415666.4884 668381.1539 242724.1552 635273.8233 342028.9314 442367.1409 386792.1325 541774.7035 258229.7035 527631.7072 243537.8382 615828.4692 375019.2982 799712.7382 404757.4645 1228084.208 580865.921 853743.4197 1118685.103 313253.5644 807176.6473 337368.1022 918039.0648 286549.1144 164061.7129 1187581.324 1239728.433 3491525.147 3691838.016 7766585.031 7010042.896 3945320.168 3843700.061 115123.3924 171135.08 0 0 408537.9957 0 699535.778 305038.087 1057518.539 440368.7439 2004242.37 574262.3211 820382.0112 612420.6045 73819.13995 184683.1389 6203.31719 295198.2405 555391.457 590326.2123 73697.0259 89890.10337 63462.54832 411249.9649 721971.7595 275307.3233 368429.8951 305282.7865 2402784.44 1977222.161 751236.6982 141711.2516 633395.225 42220.36133 451210.4913 0 254026.0032 221448.8977 416026.5573 304413.1365 916767.7157 903428.0522 3273616.981 3556340.712 7207074.152 4165890.382 2554062.373 2526892.284 294848.7077 281058.496 412015.3464 214277.2834 2444242.032 231164.8681 295594.9536 303025.4808 430996.0905 343797.9625 278351.0918 497212.5901 930347.2304 723050.0291 1024199.217 587732.1157 0 455172.1441 425780.9179 251125.437 246833.5174 707924.7212 505585.2275 349358.8521 356368.7359 404480.727 604578.9686 1611826.116 414697.6076 324355.5919 795825.3461 294744.364 637746.6817 563850.2358 458161.0248 364706.9274 853078.8493 802383.4093 797956.9744 2583922.769 2707330.165 4344218.006 10108052.28 C00077 L-Ornithine;(S)-25-Diaminovaleric acid;(S)-25-Diaminopentanoic acid;(S)-25-Diaminopentanoate M+Na Unique InChIKey=AHLPHDHHMVZTML-BYPYZUCNSA-N 155.0791 101.7 1 155.0792_10.7 27243.29652 29919.10324 7700.572639 6615.253054 8473.371874 6310.554214 9274.736625 9672.953524 8807.316362 6156.844531 7418.1481 594885.3334 15582.4447 7519.657703 4847.42167 5717.394669 9280.007643 7557.404992 8309.120155 12909.69857 5433.014753 16376.32801 8137.897091 17362.00835 24010.97233 8325.103242 822589.9052 8116.983052 0 6830.174557 4487.972257 11978.2587 10344.92329 5761.858256 8585.083446 8266.866996 0 7517.532292 499072.8511 11800.74442 8158.641096 12467.27313 12637.64603 8876.859791 5953.485261 8884.511269 22289.38987 15554.55932 8540.534844 0 0 0 0 0 0 0 142033.8768 0 0 0 169122.4401 0 0 0 45754.0321 74079.89633 0 197126.993 162576.7733 0 90188.36009 163356.4999 22380.73612 39566.68629 742325.0189 11403.15998 0 67341.61095 0 124855.4968 78208.15805 112338.6543 19648.74874 166297.9285 199874.1207 73049.51316 134451.0978 0 73481.01239 358628.8307 51544.36496 42524.09628 38249.47809 0 0 10878.29541 47782.83553 257483.5182 90203.71348 136552.9953 0 0 136579.0395 0 23040.34627 0 0 0 161429.9826 0 33997.86957 0 209055.4323 21787.85495 555900.8214 0 0 36580.98493 70088.87652 18302.66171 0 0 28651.69679 29231.77311 0 0 92475.87637 32499.14177 0 0 286475.4959 0 0 28834.00649 0 0 48393.23293 131114.4838 0 51980.23548 0 72363.40707 0 65705.55151 271922.2886 0 103779.5845 498621.7298 0 7997.014646 33282.65633 18366.45232 47681.62176 32650.30974 0 145252.103 0 0 32156.24225 25404.48484 43735.80892 39484.28715 49186.99533 41029.27581 66962.21319 0 38973.77566 235253.8589 106909.9243 36353.94729 47931.2716 40808.02925 25552.48085 7667.387167 82934.57055 151725.8073 38791.39674 33210.90069 33317.03924 36174.55818 39088.88367 0 0 85552.15656 61457.21005 10465.85719 127692.152 29636.57279 203504.2298 315418.3648 180733.0254 C06057 3-Aminopropane-12-diol;(R)-3-Amino-12-propanediol M+ACN+Na Unique NA 155.0792 10.7 4 155.0815_71.5 535564.6426 1043169.955 460200.6237 314308.2054 1578700.918 1563868.135 259999.5162 376254.8862 302967.0379 418011.6842 397889.6055 493752.5537 237031.8514 485657.3944 313339.7429 452452.0505 292121.1598 379706.1979 296978.3136 230085.4318 435680.3051 657203.5932 623885.3397 293564.8325 1478646.052 1780586.941 218729.5685 317445.8145 349263.3585 474772.0852 321475.9339 302838.2685 327886.178 262656.6771 325980.9724 304732.1249 284954.1589 326639.2243 226096.344 299162.0104 230937.7835 483438.4861 437424.5852 412053.0789 1554811.497 1527605.499 514718.545 429942.2811 407825.9495 710150.7647 1333097.758 957587.3591 1032642.045 555077.953 272410.3709 576575.2426 536912.1486 463488.0302 705755.2223 582087.6055 0 612235.2782 376315.8659 368567.0851 465429.6223 429575.1961 463442.441 396334.6296 246345.8272 539605.3845 597430.1175 520617.1225 601165.6575 415470.3045 239917.0513 675754.7311 761154.7008 308374.0262 387393.3549 362030.0059 274750.001 662669.4646 232593.1528 590349.6702 451129.8773 56138.29738 736913.2635 677052.0571 504411.4235 315722.4549 496725.5883 236755.4265 1021076.728 918918.4343 713606.7525 677317.7243 454102.2026 1092329.741 464495.6964 484499.3958 697927.7269 675103.884 0 512427.9128 444103.0645 0 0 781166.9328 342024.9122 1300000.237 177009.7245 547613.265 455844.3775 311717.3144 333956.2253 1236910.899 328778.211 361453.1347 680387.6921 212057.0849 365223.8883 155088.9613 275960.5739 474245.0722 837060.5091 336889.5731 592279.9312 294396.2777 343528.0006 418643.5784 509865.8652 168788.48 252750.8651 1036601.499 389491.023 420244.7943 558776.2901 0 383251.2385 381457.6007 1154481.245 850394.3496 385024.1775 891274.6743 628291.4454 461373.8024 540263.2909 211872.721 375853.009 405141.8621 393772.7919 346140.4779 710071.7401 435546.8805 475263.0869 464639.4321 741931.9672 405873.5087 795538.2159 334737.3012 552699.0089 579929.3482 532925.3508 910964.0525 0 459244.0439 353608.5278 529270.9075 333077.4538 580858.0542 575538.2055 407732.4367 410315.4321 487426.3322 643909.0113 600470.2751 601625.347 412193.3081 373969.8275 531259.44 555066.502 412531.3409 361209.9719 429406.7085 450878.11 539172.3897 601862.5763 1857107.369 586820.3675 886307.6135 609257.8659 C00511;C00546;C19246;C19297;C19440 Acrylic acid;Propenoate;Acrylate;2-Propenoic acid;Vinylformic acid;Methylglyoxal;Pyruvaldehyde;Pyruvic aldehyde;2-Ketopropionaldehyde;2-Oxopropanal;Glycidaldehyde;2-Oxiranecarboxaldehyde;Propiolactone;beta-Propiolactone;Malonaldehyde;Malondialdehyde M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple InChIKey=NIXOWILDQLNWCW-UHFFFAOYSA-N;InChIKey=AIJULSRZWUXGPQ-UHFFFAOYSA-N;NA;NA;InChIKey=WSMYVTOQOOLQHP-UHFFFAOYSA-N 155.0815 71.5 4;4;4;4;4 155.0911_109 283665.8891 310596.0505 866553.5565 280389.7338 0 0 401183.3933 402249.7928 691188.9619 741907.6661 227519.6784 447277.4141 673222.1909 583542.9368 431269.3278 570093.9346 705664.0988 373288.2503 375287.1997 357631.1413 211094.3771 508270.2457 437182.3483 714814.5215 0 0 196625.4241 399318.0186 525531.0766 478599.8773 448978.7061 601373.2471 679256.4182 401783.9302 728140.3931 394148.4545 464110.8606 698954.0271 573807.3686 614623.5362 598474.4543 390805.5118 749233.1163 916999.4768 0 0 893306.4427 1111142.46 961927.6041 666936.3679 417272.8837 356260.1619 0 0 884838.9202 847846.9254 1015341.867 1026042.362 524265.4864 888299.5713 1194646.832 558336.9193 904798.9566 885432.6962 488810.0079 641701.7823 698301.6281 94974.38027 300786.6652 413542.188 530955.2196 651880.7996 0 0 418890.8249 423101.6596 446912.8291 654671.4395 408074.0084 395306.5716 614295.9236 432561.9896 550366.9348 366525.0781 443485.1059 542290.6506 558339.4246 273566.3838 546213.724 359653.5256 469361.7856 460473.399 0 0 467751.1816 503772.1611 705301.671 564906.2647 498135.5673 570336.2386 0 0 325100.2962 304660.334 715994.7483 545794.4698 593211.4314 423872.0307 632260.3987 1250404.198 619756.6413 482247.723 711039.3954 466137.6171 378796.5332 651465.9602 302143.6846 519559.1141 454148.6113 537262.0947 0 0 791175.1139 356845.501 462431.3281 539656.423 556602.3251 534227.2209 638447.837 1170866.193 565736.6587 412702.2287 559553.0791 686831.4049 0 315780.3587 419193.3473 390956.4797 715657.1113 515500.5251 0 0 458770.9576 662070.4615 317818.5283 496397.761 607094.3293 212483.8914 0 0 610848.295 605988.0967 492128.9096 723469.3713 618747.6519 684684.9393 653631.509 1026528.01 603889.271 409942.2082 478701.1955 471409.6704 248244.5975 428917.0441 226906.3029 675144.1212 576103.3307 0 0 678938.0713 778213.8573 631740.7996 224860.4389 763417.9081 78911.73694 53870.6846 480034.0059 546285.2053 616587.4468 899745.4727 260516.6247 560293.3934 618871.8137 386447.5666 545954.4578 0 0 382532.6114 497012.6075 962866.672 641640.4243 C01008 Trimethylsulfonium 2M+H Multiple NRZWQKGABZFFKE-UHFFFAOYSA-N 155.0911 109 4 155.0911_240.8 465185.7993 984321.4474 751321.3612 916145.081 0 0 842467.377 914467.9352 964869.2447 577139.1068 789653.1077 1354839.32 659211.7266 1101201.732 1088522.932 814076.6917 1128193.265 346254.4222 911648.874 773834.7207 706469.5361 1385522.002 1151358.904 854561.2686 0 0 949638.3181 829585.101 1255431.09 1077601.92 1250599.726 788223.8419 1280063.934 1199496.288 811233.1317 1130143.98 1048362.964 990690.4501 815294.8255 1329009.778 1160874.639 1018724.202 973784.5895 1295787.048 0 0 1165868.988 1289346.931 1225319.705 848815.7738 1025361.083 1245065.711 0 0 1621913.004 1215778.24 995098.3923 917804.1103 1348923.35 843679.6171 991693.5755 1366942.158 1602842.584 1060764.156 903935.512 1165549.554 728536.4114 761959.7885 890298.0408 782493.3627 909980.5734 1075256.894 0 0 1092603.126 521764.4954 860182.6087 701422.3802 1047737.822 717514.1541 1132844.263 566558.2832 739966.3104 1145958.042 1004326.571 1057028.414 1357710.404 628117.7216 893828.986 905285.8661 735138.9733 1000764.418 0 0 880851.4134 945256.5427 1106349.822 1070394.024 930112.2145 623287.0245 0 0 859806.9144 1086591.207 982687.8952 1263926.044 520814.1218 680258.3329 1290172.362 1243352.215 1298045.715 617859.9428 1181038.564 724609.4985 1678045.159 896518.609 490541.3032 1049838.838 838786.6753 1165993.505 0 0 1064467.655 740638.8967 778753.5451 1113958.464 1032623.759 590354.3902 1211644.919 1124619.082 1289178.871 767412.2967 1221057.487 1102236.903 962481.6676 1335709.208 1062046.467 894103.5221 826780.0493 842435.2362 0 0 548022.4068 763534.9381 860724.8169 944471.0338 646938.1213 928160.5893 0 0 857656.2935 849360.2168 1080673.772 893096.9062 1137100.866 1193554.977 1121555.483 696886.5718 905611.0365 1121942.956 1014589.833 1042560.715 757445.3943 544216.2249 1091681.337 1374352.711 1416100.965 0 0 759365.2973 1671966.347 1632466.492 333332.9813 1060975.244 1233367.183 1035028.712 1169307.923 1256394.817 1062427.61 1253373.779 860428.242 907773.7692 668637.276 958060.5998 1154143.424 0 0 827061.7308 645692.3425 920181.8057 544366.799 C01008 Trimethylsulfonium 2M+H Multiple NRZWQKGABZFFKE-UHFFFAOYSA-N 155.0911 240.8 4 155.1066_289.7 7046476.135 0 6827407.96 0 3753878.023 6923126.666 5828454.196 6667123.66 6314862.092 6579864.697 6375891.683 4738712.826 5216813.392 4900604.464 4180071.333 2765012.588 5075681.712 5824092.862 4233196.704 3489306.898 782546.2378 1828669.996 4358226.632 3683564.661 1981793.622 3662106.738 5581354.283 3605459.609 6031021.07 5952153.36 3629779.784 4344320.859 4590378.097 3438358.752 5104355.268 1205041.044 3951588.103 4005392.685 3576203.584 5435892.963 4489907.172 3371657.954 3089739.067 2696756.444 3556939.74 1868486.782 4454456.824 2509541.128 3476720.731 2712581.914 0 3117060.532 3566957.666 5081207.193 1600433.819 7791768.827 5442991.196 0 5417010.785 4348231.526 0 2126802.318 0 6437895.374 8676393.15 0 2260965.373 3942934.467 5536570.195 4699190.737 5065311.103 3014099.755 6091104.54 4682550.922 5333960.976 3588222.935 5136228.212 3952550.482 5299666.11 0 3863453.531 2896295.237 4275997.882 3162840.899 4740530.239 4296874.277 3691638.835 2461371.251 0 3720499.575 2678235.285 0 2303430.473 5313312.142 0 0 2979941.133 5156418.788 5437524.476 4312421.29 0 5385122.856 5426677.912 5331463.647 3448515.066 3737502.61 2386984.564 1984879.651 2435118.982 3279936.596 4510981.729 6772222.558 4231767.035 2533248.794 6160836.85 0 2309808.121 0 4001954.274 3218652.673 5988597.165 3272804.661 3033111.986 0 0 3494718.075 3755681.766 2605957.852 5815200.573 0 6205237.731 5838676.684 1448305.994 2347437.965 5504154.514 5437405.358 4792489.439 4421275.475 5644186.336 1676708.487 4861498.049 2990965.123 5164586.858 5276935.635 5361917.124 3704847.536 0 5888087.068 5739965.886 4654705.322 3318292.897 1842068.365 5220752.54 3510972.041 0 5638997.753 3237552.68 4735536.626 3123414.205 3983128.664 4704799.838 4517817.212 4076087.184 3576578.443 2603591.703 574460.5982 3020996.925 3510088.877 4769792.592 5843046.225 4991433.213 4497969.863 6395877.682 6927854.601 3513643.492 4536094.381 4052728.643 2675685.453 2643587.36 1246688.087 4718866.57 4422631.941 3483070.41 6391309.888 4468735.377 4957454.498 4767060.001 4465163.792 3779540.117 2989490.52 474133.8136 C09772 Boschnialactone M+H Unique NA 155.1066 289.7 3 155.1067_17.7 1426130.978 1472912.44 983398.6417 763398.8134 2170004.34 2348846.732 1972974.947 1895164.878 1343058.993 1155415.967 1535974.716 1550290.742 1293538.77 1419603.063 1400679.128 1629203.448 1299265.9 1479892.301 802492.5042 787097.8898 1213257.79 904138.7537 1656004.224 842130.7407 2552366.724 2385020.33 1676859.223 1202285.883 1218881.815 1257897.003 931159.2831 1001633.187 894454.9599 1203789.05 809721.9719 1010097.696 946857.4058 808113.2121 888893.1293 699461.6709 908309.3666 1018100.584 1148348.205 899100.1846 2330098.6 2468614.471 610826.1965 647738.1106 785110.4357 1195002.045 1065819.726 1006931.888 635565.5409 1382622.672 1193270.523 1890128.267 1531278.059 1421031.391 1221127.442 1366026.376 1397988.289 1286634.037 1385556.761 3047762.358 2373823.803 1859830.188 1535734.052 1366937.718 1202371.111 1751244.35 1321857.018 1008910.965 1748701.656 597696.4212 1202587.551 1142862.338 1412096.205 1573375.541 1163968.396 1228862.79 1270602.723 1083028.223 1237159.574 868248.308 952308.9869 938600.1068 933045.5362 1157206.073 923847.5101 1075741.585 997745.3254 895673.7104 1792717.622 1510803.58 897927.0904 868684.1908 989753.6873 1181527.39 824071.0712 1026588.018 628891.9941 679459.6688 1768567.728 1017476.417 1692140.672 1449654.232 1620020.07 1016377.802 1028945.144 1239173.052 1276253.259 1209688.945 1454954.769 1676369.623 1224106.868 1162763.349 1190599.327 1229433.434 861616.5057 1140135.771 1211728.344 1858755.768 844298.9674 951097.6154 838791.8464 1134993.891 1232668.955 1150855.424 1045759.03 1136772.168 1264537.87 952753.5941 3050253.142 1003945.979 1169298.02 986019.844 1472746.624 1370691.562 935684.7831 813772.85 2327915.457 2262269.203 912868.3872 1111614.347 1312270.797 1417299.473 1182288.398 864071.1399 1379108.696 1779668.319 1282185.945 1135420.038 1340957.32 972732.1864 1077524.794 1199889.275 1364320.085 1689695.788 1569002.578 1169410.749 933840.3949 1059279.816 1244624.494 994215.1826 1024642.815 994654.6163 1278626.149 722348.5957 629033.7974 1231258.707 1102681.959 1327749.685 1158662.41 1098853.469 1282978.896 811365.3719 1114633.131 756903.5111 473444.1945 1476270.043 2806341.514 2295604.169 1503265.387 1412263.224 1044046.847 2197583.655 2119817.584 976838.6745 888565.5973 1181829.811 1307533.549 C09772 Boschnialactone M+H Multiple NA 155.1067 17.7 3 155.1067_201.1 0 3058732.857 2588088.771 0 3402564.912 3135535.922 4124558.266 3121312.456 3056191.661 2147829.472 3107621.076 2997033.027 3240719.677 3305183.063 3242890.275 2917749.995 2279389.82 2845009.192 3013851.22 2077377.428 0 2829999.054 2604801.514 2192932.572 2610705.31 2383502.241 1239026.145 3236180.829 1801639.909 2477949.021 0 3078112.477 0 0 0 2348444.689 0 2808772.17 1937836.499 2234163.365 2361232.668 2392195.373 1689777.144 0 1621593.45 2070611.766 0 0 0 1470547.045 0 3515651.385 2878946.849 1752013.353 0 1663851.349 2162806.629 0 0 0 2025453.164 3241066.757 0 4733135.305 3954910.57 844424.8429 3683346.837 0 1353022.245 2204989.507 2969347.238 2126485.728 1483007.119 1563755.929 1512467.17 1863814.709 1706147.073 1769121.321 3275584.169 2542856.248 3496472.063 1986109.451 2240316.01 3212288.765 2351516.586 2757423.496 1468648.986 1407014.192 0 2245718.297 1848083.256 0 0 1943777.816 2123039.393 2171522.725 1801245.966 1840668.794 1572567.371 2864042.208 139316.1473 2468181.888 2359904.547 3241630.385 3709498.146 3617009.185 3448260.953 1052223.135 3164037.3 2595386.721 4518691.065 2856104.611 2194396.536 1721672.238 1692514.307 1370297.33 3556895.789 0 3360826.334 1620449.696 224223.2419 1985161.511 3002513.263 1236494.36 2653090.817 2883588.701 3458884.53 2152352.009 458550.7024 0 1963456.283 2550911.366 2186023.804 1615341.359 1009826.935 1039684.682 62650.32702 2129733.985 1006714.996 1882950.651 2492243.127 1618242.436 3727382.62 3416505.975 1692900.035 3870791.759 0 2913512.797 2334505.279 1977245.856 2396961.395 2012854.778 3213114.045 5464758.68 0 1999523.956 2783740.773 4055292.928 3052592.067 1436758.764 1676522.642 1804410.29 2086238.209 1851681.722 1258194.202 1755266.441 3675356.265 1213625.22 1564917.729 1785698.484 1478090.084 1975121.089 1348887.909 1885812.831 1293581.287 1380254.306 1706583.583 4264483.744 1536803.426 2002724.508 1202926.339 1673148.909 3194368.84 2136719.676 1881610.303 1989799.837 2942343.739 1010875.917 1024859.879 3684015.732 3748003.264 C09772 Boschnialactone M+H Multiple NA 155.1067 201.1 3 155.118_19.7 10813719.17 356027.0054 797014.5249 361102.8234 1583417.595 423316.0294 321863.4031 347847.2177 356541.4138 0 1763121.157 2479463.651 0 367125.5999 2137461.531 878372.6026 1962943.585 340758.4711 328502.9863 308776.6489 1268829.846 376654.086 354736.7556 1929399.508 366632.3358 349100.7671 3676172.635 358384.5845 6289653.476 424022.397 10586586.89 6118225.907 1142672.78 10212978.4 391084.5546 366757.0866 0 4165694.871 464381.1011 400480.2853 4584683.957 3331371.626 413060.1826 424639.6568 443573.6906 420470.9253 396168.6793 411579.1819 412811.2851 490215.8293 469996.4711 474423.4937 710625.7706 471097.2782 468887.0716 474962.4959 1746759.239 484454.0244 484587.8661 5995618.628 1496963.927 473922.1654 0 3871006.677 3071220.233 2224594.463 2126141.459 2974734.538 15663508.93 4932020.832 3244493.752 1195443.899 1170192.422 464732.6896 1285279.477 3042652.124 3271082.656 1812661.266 436389.3021 452095.3842 9940802.642 465505.0061 457534.9775 2219345.222 466452.8041 7178451.252 430104.3576 4116984.029 376743.4675 1348306.716 417748.946 437526.4613 639422.9483 428063.023 436137.8118 415266.0989 422990.9162 0 0 0 0 0 0 1800255.899 10756549.02 0 4998530.324 0 0 0 2902761.822 5094765.826 0 1454297.244 5533087.104 5180436.609 5257442.132 3705289.905 3749781.642 3544301.295 0 0 8017032.583 0 2712902.525 0 3286085.217 1065204.142 7624096.264 1950936.794 0 4188990.885 0 0 5893894.485 3470740.251 1909441.422 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3178725.033 0 0 5323080.409 0 0 7915920.223 7817898.381 0 6142554.252 0 0 3602704.349 1332711.927 1714171.353 0 0 0 1420733.963 2477140.085 1353476.464 4135188.211 1205902.978 0 2225234.305 2666639.309 4891522.361 0 1728934.011 1140298.756 3183391.001 7924299.893 6280466.77 0 0 0 0 0 9867069.098 C01412;C02845;C19237 Butanal;Butyraldehyde;Methyl ethyl ketone;Ethyl methyl ketone;2-Butanone;Butan-2-one;MEK;12-Epoxybutane;1-Butene oxide M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple InChIKey=ZTQSAGDEMFDKMZ-UHFFFAOYSA-N;InChIKey=ZWEHNKRNPOVVGH-UHFFFAOYSA-N;NA 155.118 19.7 4;4;4 155.126_30.4 0 0 0 0 9367055.442 9345016.271 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8757171.839 8934806.632 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8279322.591 8368923.3 0 0 0 0 0 0 15246564.72 15213095.07 0 0 0 0 0 0 0 0 0 10526836.48 9958562.453 0 0 0 0 0 0 10215495.36 15361082.28 14431039.37 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16799377.47 16505835.87 0 0 0 0 0 0 11387726.64 11627975.06 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11231681.65 11038806.03 0 0 0 0 0 0 0 0 0 0 0 0 0 11921718.3 0 0 0 0 12878527.52 12484431.77 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151217545.3 157040337.8 246439781.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C18863 2-(Octylthio)ethanol;2-Hydroxyethyl octyl sulphide M+H-2H2O Unique NA 155.126 30.4 4 155.1431_11.4 205854.3999 88949.9449 87459.66549 73834.74403 77850.38177 993085.5673 102730.1333 76402.80579 110773.2203 131847.5198 113101.5169 0 0 114546.1652 129820.873 92043.06718 89010.31525 123238.4859 125644.6179 80504.15328 117062.5387 119573.7635 85915.27486 113734.497 94567.01215 112055.0302 80586.93536 110936.4626 0 127724.972 83992.50953 102279.6776 91356.78351 132317.4596 132534.712 105100.3256 0 0 70203.23534 36169.90542 51213.02531 0 88997.59508 133223.0148 49119.0424 89145.18948 61027.74993 109416.4018 44395.81975 0 0 0 222895.9389 0 384887.5419 24058.09851 248754.8567 164488.2498 374056.3504 331748.7827 201192.5525 201197.8094 0 878872.7225 287357.9297 259038.8112 267868.724 80715.26015 231563.4154 187874.8761 243624.7073 110851.1423 0 0 47772.22587 0 171378.389 0 270811.5026 246542.253 193237.9034 267493.9114 0 285763.5304 0 0 0 0 221206.3908 177969.9396 193819.3099 0 200415.066 0 0 190298.279 0 0 157901.2481 226737.7095 0 121152.5933 0 0 132258.6174 0 0 377347.0084 0 0 0 211254.0638 192589.4291 315038.9208 0 0 350608.6447 262981.8668 0 222254.468 270397.0939 92240.46521 172797.1985 245057.1617 90247.25782 0 0 0 0 0 364003.494 0 0 257903.2594 0 333769.0516 276270.5061 0 260901.9213 0 175314.3751 0 0 0 0 67978.62037 89987.19269 70729.65137 51658.58216 89186.1734 41539.14665 70061.2705 67746.74637 112015.223 0 112151.753 111092.5914 102386.6145 144654.6508 122222.2193 0 0 0 0 0 0 136059.0977 148239.7796 68951.51828 74873.87219 155256.3194 120024.4429 107650.1543 138148.8824 83911.28306 146958.7973 100229.2133 119655.3903 183133.2497 109733.1288 94407.71651 127766.4402 979300.2041 89383.67168 94148.11491 86378.06572 102787.2862 51475.02875 101294.5365 103661.5972 56348.2744 C00843;C01411;C01500;C01765;C01766;C02344;C02462;C02484;C03039;C03985;C09844;C09848;C09871;C09902;C11384;C11388;C11389;C11390;C11393;C11396;C11397;C11399;C11400;C11410;C11411;C11413;C11416;C11952;C16772;C16909;C17073;C17125;C17384;C17517;C17518;C17611;C18017;C20261 (-)-Menthone;l-Menthone;p-Menthan-3-one;Borneol;Geraniol;()-Borneol;d-Borneol;Borneocamphor;endo-2-Bornanol;Sumatra camphor;(1R2S4R)-()-Borneol;(-)-Borneol;l-Borneol;(1S2R4S)-(-)-Borneol;Linderol;(-)-endo-Fenchol;(-)-alpha-Fenchyl alcohol;Sabinene hydrate;()-trans-Pulegol;()-trans-Piperitenol;37-Dimethylocta-16-dien-3-ol;Linalool;18-Cineole;18-Cineol;Eucalyptol;(R)-()-Citronellal;Nerol;(Z)-37-Dimethylocta-26-dien-1-ol;(R)-()-alpha-Terpineol;()-alpha-Terpineol;(S)-(-)-Citronellal;(S)-37-Dimethyloct-6-enal;(-)-Linalool;(R)-(-)-Linalool;(3R)-Linalool;()-Linalool;(S)-()-Linalool;(3S)-Linalool;()-Menthone;(-)-alpha-Terpineol;(L)-alpha-Terpineol;(1R2R4R)-Dihydrocarveol;(-)-Dihydrocarveol;(1R2S4R)-Neo-dihydrocarveol;(1S2S4R)-Iso-dihydrocarveol;(1S2R4R)-Neoiso-dihydrocarveol;(1R2S4S)- Neoiso-dihydrocarveol;(1R2R4S)-Iso-dihydrocarveol;(1S2S4S)-Dihydrocarveol;()-Dihydrocarveol;(1S2R4S)-Neo-dihydrocarveol;()-Isomenthone;alpha-Terpineol;dl-alpha-Terpineol;14-Cineole;14-Epoxy-p-menthane;Terpineol-4;Terpinen-4-ol;(-)-Isomenthone;l-Isomenthone;Citronellal;beta-Terpineol;gamma-Terpineol;Chrysanthemol;8-p-Menthen-2-ol;16-Dihydrocarveol;6-Methyl-3-isopropenylcyclohexanol;Menth-8-en-2-ol;()-Thujan-3-ol M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=NFLGAXVYCFJBMK-BDAKNGLRSA-N;InChIKey=DTGKSKDOIYIVQL-IUNFSSIHNA-N;InChIKey=GLZPCOQZEFWAFX-JXMROGBWSA-N;InChIKey=DTGKSKDOIYIVQL-WEDXCCLWSA-N;NA;InChIKey=IAIHUHQCLTYTSF-UHFFFAOYSA-N;NA;NA;NA;InChIKey=CDOSHBSSFJOMGT-UHFFFAOYSA-N;InChIKey=WEEGYLXZBRQIMU-UHFFFAOYSA-N;InChIKey=NEHNMFOYXAPHSD-SNVBAGLBSA-N;InChIKey=GLZPCOQZEFWAFX-YFHOEESVSA-N;InChIKey=WUOACPNHFRMFPN-VIFPVBQESA-N;InChIKey=NEHNMFOYXAPHSD-JTQLQIEISA-N;InChIKey=CDOSHBSSFJOMGT-JTQLQIEISA-N;InChIKey=CDOSHBSSFJOMGT-SNVBAGLBSA-N;InChIKey=NFLGAXVYCFJBMK-DTWKUNHWSA-N;InChIKey=WUOACPNHFRMFPN-SECBINFHSA-N;InChIKey=KRCZYMFUWVJCLI-LECWIRGMNA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=RFFOTVCVTJUTAD-UHFFFAOYSA-N;InChIKey=WRYLYDPHFGVWKC-UHFFFAOYNA-N;InChIKey=NFLGAXVYCFJBMK-IUCAKERBSA-N;InChIKey=NEHNMFOYXAPHSD-UHFFFAOYNA-N;InChIKey=RUJPNZNXGCHGID-UHFFFAOYSA-N;InChIKey=NNRLDGQZIVUQTE-UHFFFAOYSA-N;NA;NA;NA 155.1431 11.4 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 155.1543_12.3 774011.9437 517947.1455 415261.8522 434071.76 395613.4165 401066.9079 819889.4462 361020.4934 373673.3892 387124.7932 365133.7998 380691.9992 790501.8931 369154.3549 387671.8844 377027.2652 401347.5158 392478.2357 383483.247 367705.8816 379789.9108 376035.3682 2274369.224 372310.7225 422171.5854 402993.9683 379217.3954 376371.768 3497132.586 410879.2376 383133.6643 369833.7461 4352623.569 396726.9024 366963.6361 395061.1463 390412.0484 373288.8481 372098.1479 356192.4844 350841.6315 390048.1057 418015.1992 409703.1328 432474.0372 404755.3005 363242.2862 378260.2213 351330.1057 457100.247 454473.3922 436145.9932 466357.1096 429147.1436 450059.8647 451146.1952 3843962.747 444836.6378 442122.526 443970.5454 416871.3413 458185.0535 980612.9001 3610299.173 1568387.856 317414.7472 568235.9428 517646.6973 495146.5847 513518.1838 458593.904 420665.3061 379050.9573 370573.3112 437999.3471 449840.3885 468801.4487 527784.8937 510253.8576 522308.6597 341032.0541 478612.7171 455891.2232 457687.4219 385242.7749 438720.6462 423715.4907 417815.9269 360870.2567 441116.9749 458893.7785 441151.268 405890.2957 457894.3238 453249.508 402950.9922 427399.3364 518233.8749 463328.103 437459.3245 323817.877 480579.9981 446648.3207 455564.8568 449305.7396 413054.6857 2704535.687 445138.3266 477779.6843 474586.9427 549863.238 525062.9722 529024.5738 1194738.93 497265.6455 557494.253 511624.4518 489130.7659 2189329.134 453394.7735 393938.2251 459365.435 450937.8341 444902.6567 1883838.465 458665.8897 491682.6132 461983.931 548607.5755 455948.2204 488758.0661 479602.1277 501325.3541 436516.1114 472097.4787 431779.7847 473831.4125 497905.4735 426254.8701 437399.074 455911.4303 528842.756 483667.7013 516680.1592 508261.6226 577674.5597 526447.2893 482642.3524 540416.9331 550293.8677 521932.7986 542580.7134 514438.0342 518491.2355 467452.7244 491063.7196 554134.8979 520976.565 519159.9406 557192.3579 517183.0904 2867908.174 474502.6608 468669.4164 465934.6029 480337.7344 494152.6395 513980.7687 425859.1234 496396.1669 499405.7055 495592.8429 505467.9485 477228.329 475297.937 454906.4566 470598.3451 452244.074 452628.5429 442019.2518 476029.9276 415672.3456 476080.7755 486902.6036 2758297.611 575371.4049 508161.0593 480459.1841 459386.9269 459304.9849 451163.83 - - - - - 155.1543 12.3 4 155.1543_98.7 2722611.092 574642.3933 640873.1618 698485.9798 320932.5054 771751.2901 594677.5702 361392.5129 1274516.662 550977.7065 353861.4388 285425.0888 1209681.511 1395328.789 618458.5166 1810705.658 932471.9448 978897.3753 650296.2181 315319.5467 617194.7382 934021.5141 118131.7476 265280.3532 606992.039 665583.1797 635420.3531 442856.9712 0 1444388.989 499927.6913 528083.2812 989962.8075 437092.2385 1538688.237 1930116.136 522367.4646 910369.8939 491875.6268 688162.3305 964155.5271 1104580.677 854776.3741 905614.9778 545440.8023 647548.2036 654414.8895 726548.763 1221957.618 479802.86 535272.4364 649331.0232 891290.6068 340954.2409 1024019.609 374633.1278 1068521.408 754992.0379 894860.1732 648165.3819 664945.4095 466350.9566 649809.9186 2330121.08 2997109.752 1157483.016 1011760.221 417111.4305 1135499.173 572327.7359 1208475.203 1101693.056 512690.2361 285295.7098 1062787.679 604934.1991 732969.5639 336274.0401 932896.7781 975087.4496 694374.4926 691155.1224 827394.6953 488188.6749 517538.8168 338832.0684 829260.5192 507174.855 981066.4 472840.5048 804278.5927 975276.4044 1122375.631 712158.92 592461.5016 467024.8954 432700.6229 194539.6741 925997.7827 442029.7986 544962.4916 576396.9067 1995974.426 212232.7949 771903.8689 413523.1722 1230305.946 795769.1638 1478703.94 1643718.351 550803.8869 389993.2444 1030486.137 341798.1877 741540.2094 791295.9331 832409.6954 1397966.797 922472.6734 692181.5871 744576.0331 858705.1509 1024670.187 840915.6746 249059.7806 1952092.633 232644.9342 1141307.467 770908.1955 784569.4021 1475022.826 661346.1611 450778.5435 502225.2853 1216222.402 347580.56 667033.6379 693274.8674 434085.2674 1566506.318 355043.3138 977933.1845 1180855.557 376449.6666 1087266.635 846841.0422 409661.4962 613154.3262 560909.1649 385155.2053 1289240.191 984773.8727 479459.7442 605506.2779 1016323.357 387364.0677 320739.9941 559200.8811 794862.3382 664515.391 564742.589 1191373.448 2259191.49 1944485.495 799092.6907 1639604.325 1030458.873 801955.6642 558854.963 624296.6484 1698980.161 779439.6556 573950.778 828059.4449 567837.0519 254951.8893 1733102.474 1443469.022 472647.1632 947071.8096 430929.693 412917.6381 438480.2325 448156.1629 524272.4292 763979.3733 473510.7051 453715.6681 765445.5145 490054.3628 1110545.677 - - - - - 155.1543 98.7 4 155.5022_119.1 351262.9602 1709643.181 1186647.515 0 9768925.798 5390942.356 1562452.682 4031873.436 5124648.083 8113415.144 3214448.285 1938515.091 3698747.815 5962494.15 1071360.662 5624074.766 3523554.587 1872562.533 4232373.273 870559.1701 2303095.952 2483658.357 1421523.988 2111947.522 5135452.733 4477932.531 1631406.663 2914335.738 2570660.673 3081385.466 2760082.525 1089596.619 6331489.234 2859800.901 2815286.861 1713291.144 2728093.597 4569155.01 2549132.902 1885687.951 3770139.6 7616703.784 6185552.876 2921296.648 2892960.189 2334067.814 0 895139.8549 0 0 0 0 1897801.952 0 3179748.335 1840414.464 3302566.366 6296034.76 3293996.212 866447.3887 0 4204497.243 7335666.893 5182357.899 3924430.283 3569615.37 4856014.34 2852906.392 5571355.794 7762016.43 1830134.108 5968655.827 0 0 2682281.833 4622792.558 1807264.622 0 1104743.94 2787252.502 1712708.956 1908675.136 934852.9173 7086461.103 4066402.577 4479375.526 3879483.238 443561.0108 0 1830430.84 350877.6328 0 2164977.626 2877792.384 0 0 812758.8505 0 0 0 0 0 5763780.12 2199579.921 3256917.064 2606897.698 5070743.948 4341247.422 1662787.457 1720062.803 862004.2627 0 4834010.094 3618867.009 0 1017355.579 2244036.175 6504364.125 2984343.637 1730656.395 0 0 5738671.178 1731913.309 2237692.955 5052694.935 3492639.577 0 10593336.35 5384457.581 2062585.132 2913698.581 3011499.927 0 4887753.693 0 0 2940376.609 2594928.791 4879267.746 1158067.115 4876562.889 0 0 0 0 0 0 0 0 5590764.062 0 0 1765252.953 4836267.254 2915743.647 2194082.864 3403609.777 2373079.429 988682.7603 5027795.84 6601641.647 4700166.385 3867974.643 3874217.898 6096424.846 0 0 0 3016504.377 1137285.201 0 0 3581167.001 3296460.744 3387748.216 0 3173874.159 4777086.315 0 0 698604.187 1520546.029 0 2816523.102 0 0 0 0 0 0 - - - - - 155.5022 119.1 4 155.5049_290.6 1559640.796 0 0 0 810862.8596 1120768.9 1247322.709 761890.4352 1286233.705 868797.4833 674454.6697 934252.084 878911.8111 983407.097 757439.1982 824490.4537 1056588.438 815083.7279 766958.5488 863028.0248 957184.0178 1105173.786 1036767.62 952150.6019 1049170.847 1026701.926 780576.1887 870081.0072 942154.8714 1302042.693 1174141.084 952597.1191 1099609.384 1100771.182 1101325.489 1081978.492 1035036.441 1313918.631 1143139.985 878704.4792 864439.8158 788097.3032 829746.2751 715301.0481 871610.5423 867701.9517 1572241.116 742784.6143 1015053.513 1288924.528 1292187.834 1206515.528 1123042.105 965846.4863 1030400.076 1100605.639 1208280.057 1110393.298 885125.1982 1037256.267 1235354.06 902392.0557 1296841.47 940730.7491 1062971.289 1110492.709 1170199.773 1140440.568 1140797.823 876157.6724 846930.2541 1078992.696 669321.6743 364637.6084 736294.1494 1070909.977 734240.1446 588135.8134 1088473.653 1033968.391 942012.0662 1401106.855 860023.2993 972449.3507 733227.4042 1102606.832 890002.2241 754919.4235 781247.2862 947185.9104 723310.6813 1050211.494 623500.9584 744723.9569 1124514.617 1171867.434 1310054.259 1499582.324 1369843.689 1299366.195 980759.866 620308.8414 802726.9995 1249787.536 1131266.071 891626.0718 626471.313 884087.9827 843808.6447 726181.9042 691241.8756 789935.8838 858493.8924 958496.8636 1367703.385 1304028.328 1064696.247 1007407.342 1086158.169 826789.2637 782147.9426 615050.9077 1099505.011 985924.1563 808316.161 775820.6749 637647.1824 505267.7218 679729.4625 1115466.099 727873.2103 1125711.668 1037362.189 1285069.424 1014243.719 1070857.901 1011371.852 1052562.68 870860.546 864504.6536 980845.3309 858737.2017 1158685.595 1185111.435 1274630.025 1356655.291 1124025.766 1274182.158 694088.4388 728655.3965 638241.0622 1288209.297 1292305.397 1212103.203 699524.9679 802179.3501 854202.4311 765875.7665 1143133.521 823149.8944 611660.9018 700900.8113 1162342.206 919981.7323 1369880.297 820453.5424 1088853.667 605126.0885 1016509.45 755629.0978 967246.9097 1115575.484 939644.163 926294.7639 791602.001 930038.4921 990219.2441 755402.8893 713227.1814 1026384.712 849391.4062 967931.7327 853472.0124 787100.4079 714151.4931 1123776.095 1099720.528 1187816.557 1307869.514 1517656.41 938419.2728 - - - - - 155.5049 290.6 4 155.5566_96.8 432975.8733 633673.2144 491890.0552 501427.4055 0 0 0 0 0 95712.16443 2956492.81 657776.2827 454038.3465 0 0 0 0 0 0 0 0 0 0 0 0 1929563.237 966131.6818 0 0 0 0 0 0 0 0 1468270.954 2408231.106 0 0 0 0 0 0 0 0 1294049.619 344840.2021 392597.7921 677086.4416 428629.1381 126499.0504 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2514522.337 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 583027.4094 0 0 0 0 0 0 3171965.534 0 849377.2744 0 324638.0483 415956.8355 288917.6983 0 0 0 0 0 467965.0568 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4775109.6 0 1624321.622 664207.7894 0 0 0 0 1211219.943 0 0 0 0 0 1813902.085 0 0 506150.4415 421579.6395 247195.1898 416968.3702 331537.0057 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2440405.205 0 0 0 430217.521 313159.7156 1230966.838 C10713 Lunamarine M+2H Unique NA 155.5566 96.8 4 155.566_113.7 0 0 0 0 1797247.457 2013719.808 0 431223.7462 0 1649063.143 949015.1216 0 1637745.121 0 0 0 1341759.542 0 0 1295473.757 1579665.933 0 623357.562 0 404075.1962 433583.4842 0 1312974.9 1654617.1 862433.9114 1268485.761 1299961.323 0 1211747.49 1633072.886 1334508.046 1492950.102 1409018.518 0 1235592.638 0 232868.983 2635772.921 1759646.09 2561663.337 1562957.316 0 0 0 0 0 648006.7212 0 1052252.558 4452041.44 0 0 0 1234021.539 1195822.302 0 0 2694713.65 0 0 0 0 1305374.049 0 947375.0708 952475.6838 1409598.957 771333.056 843879.0988 1096434.443 1382078.722 1098779.26 982986.9854 0 1660291.265 1214542.595 948856.1982 1365820.299 1652350.618 1167856.85 1473215.342 1858577.193 1145033.354 1029233.198 2155123.338 824191.8875 1471089.257 1212192.998 1290605.928 761771.8775 703188.5351 0 0 0 0 364229.0492 276784.75 1451718.976 832970.7163 1953352.268 1170342.974 1709134.683 1901253.157 2077052.144 1003056.605 1597336.957 0 2307159.121 1257633.794 966501.6183 1199298.876 1225371.809 1462633.578 1316497.502 1448368.443 0 224628.8181 1538096.682 1475428.086 1672961.088 2583892.182 1743423.552 1633285.157 2531385.261 2005694.178 0 1545492.386 1849928.359 1222316.073 2386815.003 1119548.851 829702.7934 1320869.549 1839398.711 986020.8844 1063773.379 895005.0595 0 0 546710.2323 260086.3375 0 0 364259.0006 348637.834 1916422.288 0 933440.7747 550514.604 1465546.857 2300039.207 1179433.032 1941913.493 1048390.771 1527962.813 996386.3059 2425955.853 2192279.034 1698852.718 1739726.617 1260281.76 1715718.695 351732.6831 333625.1847 1648552.649 2246386.264 1581939.934 595747.7161 2223462.525 1548128.306 1658560.473 2109235.258 1424169.514 2535423.164 1477944.892 1548627.911 1761725.519 1272188.962 566878.4174 1046176.901 1068998.672 457882.2047 0 0 0 695736.4122 - - - - - 155.566 113.7 4 155.9743_98.6 3518068.937 3153031.208 2782116.44 804905.4155 1662878.834 1078631.973 1193545.04 3120675.873 3368660.035 3893818.262 2395032.619 4315952.546 3405171.705 4117128.405 0 3575725.577 2149762.954 2128036.069 2985055.182 1535713.028 1779681.465 2855634.483 1024383.568 3437351.438 1414789.696 1038688.526 2475812.504 2478069.858 1415448.23 1551891.07 1328190.237 2931691.527 0 2689061.344 2081655.819 1885591.226 3583525.995 2459053.296 1158094.042 2823019.865 3283699.845 1109674.201 2104223.58 2886623.528 2020003.786 2681788.802 819698.7618 0 284119.6814 419457.806 1638657.951 1013384.577 2251256.117 763429.5925 2456957.483 843084.2839 5195767.892 2815641.696 3516220.106 2264476.986 729916.4097 4774757.284 1483798.066 1892568.431 2496451.225 2324638.536 2747358.619 1660805.163 3109391.025 1794473.719 497435.5793 2910476.772 386353.9769 313919.6266 2330448.495 3753026.283 770711.5754 368312.8915 1820819.52 1019432.855 1815909.445 2192885.653 2055388.793 679631.0079 977980.4663 2285449.097 440620.9195 1821356.499 1879428.304 2605611.946 2065805.393 1793183.147 1249486.647 2447860.539 1606543.43 703340.1023 1039226.826 572737.1123 504490.8826 1073319.851 168596.3302 532873.2987 2784426.614 1911660.283 2911993.163 1438026.955 809589.1908 2071578.977 2531326.461 3595629.07 1641258.995 903296.945 2735310.418 3605290.011 1478455.528 3383147.462 974670.4565 1573504.35 2793679.935 1292799.496 217424.518 260136.5174 3874142.433 1798028.362 1525677.624 1898998.708 1497741.761 1939202.128 6160864.652 2886946.295 1801199.736 2295337 527392.2296 1276041.544 2609339.172 752289.1511 1050843.011 1959521.72 3819449.009 2155797.938 717673.2794 1615971.495 2276100.018 792314.3243 200743.9617 1011345.272 909252.0191 512736.4257 509488.5876 1445175.897 5298952.951 1516954.824 759951.7707 3572755.09 1915486.524 2793971.06 1845247.261 2508266.125 2482548.223 1342271.688 2385517.304 3218278.839 3347076.984 3347057.926 1396684.009 1289581.583 2497980.469 2615904.675 1390838.302 1452587.347 1835917.5 1147900.414 442517.7248 1477416.056 1035947.796 3149280.334 1574673.661 2390577.633 1360156.363 921916.8825 1407331.261 2928153.013 1963156.422 2808409.295 2515379.171 1157434.795 582656.7227 728352.0514 1043669.686 835576.8482 1304243.997 - - - - - 155.9743 98.6 4 155.9872_121 3779924.025 998965.9689 1255748.159 1613472.837 438803.7367 308978.5138 0 1338746.101 1413383.06 900953.0891 690825.4992 0 471360.705 257170.0458 693800.3431 1606958.789 1499631.729 1734751.258 1347663.184 949998.399 636143.0868 419169.4959 828587.3863 241120.651 461354.7196 1044501.735 845920.8464 1261545.211 677054.8091 818255.5428 848922.5066 1110386.842 684969.2619 764099.7042 1424455.466 128536.3856 904676.4858 570979.5808 559909.2066 634758.6636 1049738.625 1293302.296 1068769.5 431070.4969 0 504480.9502 0 1010590.952 0 0 0 0 1035530.303 728802.86 1416110.955 17348.04877 1648539.312 565670.8741 1084878.711 0 0 1396347.557 1411114.231 871180.8635 570049.1381 827020.6698 0 833892.9908 956939.0584 806273.9875 0 1820378.784 0 0 0 600487.3392 647743.3905 0 448525.823 386682.2344 546883.8346 1196751.501 0 2613383.303 1292599.358 789284.114 765470.2134 43820.91653 0 0 0 0 0 313708.0465 0 0 2449285.441 0 0 0 0 0 1118892.423 0 771448.6157 798862.597 1540707.659 1054769.889 388939.5603 1091174.283 0 0 210715.7788 1268068.926 0 1043147.884 0 0 0 0 0 0 0 0 0 1264015.098 0 871175.8771 1594176.461 1018367.314 0 878301.9172 892850.2713 1014673.746 1259045.156 0 0 0 1315513.087 1103193.847 0 804229.4917 0 0 0 1856526.995 0 0 0 0 2459241.383 792591.0861 0 1672152.848 995209.2998 0 312916.0998 913542.7412 633612.8609 178152.9376 652770.3647 836384.4309 0 0 1082819.138 510328.1191 0 0 0 379453.8406 505284.723 0 0 0 0 718996.9766 0 0 417059.4804 0 733418.1015 0 598424.0673 0 1278707.341 0 0 0 0 726552.7049 0 - - - - - 155.9872 121 4 155.9905_208.5 4753282.961 3367061.601 7741124.586 4238302.987 16537744.66 16925366.46 4061185.33 4124494.419 9013717.199 9251361.994 7717736.857 5244031.617 5393259.163 8816704.599 2423041.849 6390342.923 1574893.013 2803165.477 4920072.406 8272263.974 7295805.687 10686917.46 7621138.992 7638414.665 15692312.29 19197895.12 3867606.685 4219911.822 6960080.735 5895524.934 6040556.02 7810872.118 9915064.077 5753777.656 6637229.598 6011163.665 4803619.501 8601898.867 13935744.29 6440441.58 11466972.95 17090242.61 4859957.087 5493205.038 10995418.89 16307969.18 527020.2234 10903042.8 1837328.535 3165802.745 9218523.088 9699966.012 8647816.852 4078234.266 6255587.083 6066901.331 12646889.8 8107412.337 4388131.189 4096038.771 3044983.341 6699066.097 17287726.37 18189963.34 5049752.601 6901674.812 7257459.016 7186135.092 4731001.367 13579487.35 3785554.732 10316101.57 4141457.003 3814530.881 3710634.416 5671513.158 4465686.189 2607303.923 2858686.12 7324806.943 6113427.604 15519662.15 5148168.252 6655536.936 6372763.583 8497117.193 9811742.913 4512146.989 5388845.707 9620155.932 4075516.22 13044294.6 16863684.41 7231197.335 5486443.118 6834051.752 11364003.54 2084726.95 6286342.114 2752360.729 3758187.488 3211165.913 9349925.067 7829673.703 6945522.28 4970062.08 6179888.424 11236968.14 11080613.43 4930075.053 4351130.402 4810021.616 11302219.01 6793684.932 2168329.404 2437280.023 6818788.524 8540339.26 11664091.47 5752170.907 3687710.779 3352864.916 6968088.862 4415108.128 14418064.57 17428852.3 6306132.152 7514008.506 15413940.22 4490674.463 8633498.521 5655399.273 12541385.46 6063198.552 13019850.79 6642318.212 5451475.174 6387694.791 15182940.61 11369753.45 13964945.73 16786298.92 3058470.383 1588244.026 941397.21 2080327.873 366376.3797 776120.2276 2832053.559 3215837.219 10457641.91 1281558.1 2207858.407 8687501.827 9000714.651 8629444.202 8616073.282 6723229.632 3717363.065 5874841.516 12947568.75 16571667.55 17356801.33 10204226.6 11036529.1 12471570.48 6911416.521 1641453.74 1964606.084 8179278.472 5184432.222 4295215.208 1122628.946 12855789.39 15847453.68 15187995.33 15714538.75 5983026.161 10863625.84 14671217.1 20735216.25 10846404.27 10761227.53 6839722.154 7380930.4 7066683.657 10957608.97 427140.7955 352894.3867 3052940.692 3362714.396 C19521 Semicarbazide hydrochloride M+2Na-H Unique NA 155.9905 208.5 4 155.9906_284.2 8483467.981 7409356.691 3326394.88 0 5227951.888 3313144.489 3135910.856 5720442.409 5234612.65 0 3324785.313 6540108.14 3727593.9 5869494.423 10021588.9 7044078.749 4643121.91 239660.4014 0 1482786.967 0 7110077.608 0 11584542.02 0 0 4934607.773 0 6265493.367 2370910.02 5219002.36 9570273.566 7073147.312 0 0 0 4304539.674 2656241.453 6892960.6 693216.2494 0 15506452.3 7963833.32 0 0 0 0 3681523.149 0 1272801.117 0 1629492.007 8260109.631 2377682.556 4548906.756 1459093.407 5809172.662 4715134.142 4306378.612 1085160.192 1128910.516 5063232.32 2979584.293 14160326.34 1160824.226 2306152.48 1034840.106 1428047.91 1757992.199 14872025.21 1060895.626 7742328.151 1124810.426 1115965.734 982912.9719 852596.7646 6609744.857 1367707.056 946262.4488 2386401.258 1924027.214 11677388.96 4823195.186 0 9251287.237 7625148.759 842287.2704 821577.1762 631594.7709 4040955.534 939048.1736 1089314.98 0 5112999.845 1010430.076 900716.2614 9547044.41 712362.9377 733095.9811 918398.5632 562754.7102 469393.8703 10599078.64 1508463.61 1179361.982 7204915.285 11953283.01 12843855.34 4783674.61 634386.9311 7122077.368 6454306.24 8994551.012 5311280.371 718545.347 886550.2812 908938.1545 0 3469197.557 0 645351.8293 756836.3751 995673.7049 4273138.725 3029030.021 0 1004834.699 11481506.18 3695729.408 939385.0686 962349.3372 3359474.038 6266610.875 1705844.261 5979564.574 293517.8659 497322.9901 5350618.174 0 0 0 2078619.501 2456696.999 875914.6484 1173304.947 1755533.587 883978.5084 957319.58 2225086.498 745479.4658 12062266.37 1377843.683 1105767.661 6554322.878 2345557.875 0 8330360.336 9598454.28 3249452.486 5205379.664 0 0 0 5144251.35 0 0 0 963835.5088 991541.8139 0 1187291.394 743368.505 946079.559 0 0 1962053.062 0 0 6792615.188 0 0 859463.2262 2881175.65 0 6304156.25 2261533.603 0 909196.3468 1075502.217 12066529.55 0 C19521 Semicarbazide hydrochloride M+2Na-H Unique NA 155.9906 284.2 4 155.9908_13.9 749360.1972 374699.4544 399128.4271 270313.4049 250128.8262 207706.1866 187103.3917 157726.2069 130038.0005 160569.8175 95330.50444 154125.9918 79044.89308 117571.1583 115031.1156 121982.6164 102895.8088 93409.63651 66997.74877 110225.8897 79379.94757 119972.4747 92891.21887 111207.3456 117512.6303 76840.83095 133496.1554 102666.6975 94578.15987 101844.3415 122075.7797 111939.1313 98576.58788 61378.13119 60379.8207 94671.87881 57889.23049 71991.52383 72968.90499 88526.06456 112853.354 93921.20118 71885.76589 67114.80484 67282.60991 68135.15596 114784.2236 59092.75954 79806.49842 43423.24285 64743.02689 49741.72068 90740.39803 110209.5928 198640.7595 175478.9053 81978.2774 199306.5523 304022.7732 270620.4239 39840.67509 294615.1744 106003.8274 367717.3809 146454.0121 214518.2123 44404.89394 35874.09696 85600.16363 143601.4572 139874.0664 31265.9725 55819.04524 49657.84128 84642.75893 229516.242 144516.9222 56123.10806 123062.8001 75830.83491 235074.5627 149650.6035 426495.8696 49975.66556 156951.3878 90281.68257 73376.70719 157160.431 116823.6145 38961.90733 202381.9118 48289.55859 76168.97373 123544.4513 212787.5444 15764.66643 67042.50197 35136.95786 23128.6345 124701.6005 32462.18973 119749.798 66415.49809 43713.37717 31669.53559 96583.47852 240642.5657 74545.30215 62121.66178 66251.62194 112136.9422 283634.3818 261819.8648 165615.425 241844.2068 159815.0535 359142.601 78764.58536 45821.96378 52877.78127 46052.65638 33435.59996 360373.4304 38057.18855 159208.0788 145896.1312 21666.40916 148810.0319 90929.39989 181348.2381 261206.5601 159033.6526 130518.5003 378220.4568 272346.6212 148803.7019 143462.6056 139741.9842 105541.8066 67208.15222 208863.2537 183529.9712 96062.31018 33461.27154 153960.5255 56750.54594 28291.20075 153236.488 31452.96743 185540.4802 0 153570.6553 44152.09232 40632.04311 100305.2217 98817.73684 82239.51467 282311.2109 186403.2674 108170.5949 137317.7965 73838.24891 125701.9404 163011.5528 78578.60225 50844.62606 167042.2312 82303.05623 95578.6485 294792.1509 458747.7442 411243.9223 153324.1447 260100.7569 90341.44611 205599.708 82703.4446 173055.7124 122320.4577 52238.71253 164547.2681 92759.08756 222980.238 72010.85494 228128.6353 107470.1066 105413.0443 71688.17101 23460.12843 49742.98387 73896.43154 C19521 Semicarbazide hydrochloride M+2Na-H Unique NA 155.9908 13.9 4 155.9935_278.1 22787327.71 15712416.73 5924634.921 0 16014415.21 8991743.481 6657384.634 14367875.75 12244580.71 5329991.397 8209669.057 3806440.021 5952465.666 6316228.68 16096149.74 20195273.88 571476.3332 4241573.404 211558.277 7106098.164 4668744.304 1901452.668 7126518.874 13976690.08 0 0 6208640.595 587030.8997 16251765 9251694.406 8009877.509 9214749.631 15376653.52 0 0 0 6497851.297 12404371.74 10871664.35 3869463.89 0 34580170.03 10051795.05 0 0 846236.4846 0 0 0 2378253.877 2150944.669 11512471.32 13311315.57 5407117.017 2741099.372 3496558.978 12429479.91 8273081.986 6676906.696 2322938.325 1770409.474 3837753.942 9868940.485 38709890.2 3630856.385 4371320.272 3150624.091 4758647.932 4129129.426 27878377.32 3644906.76 14124378.04 2828501.646 3160787.49 2330835.788 2792997.478 8947151.434 3882957.008 2123494.473 5214932.016 6260430.488 18202873.96 10867773.56 3105230.573 13030845.81 19761623.28 4790966.276 2476088.257 2120034.599 5713023.091 2774999.158 2314754.085 2723864.745 8064575.332 1764190.249 2521664.37 3153639.892 2403204.283 4526201.921 4036185.586 2401039.793 2834409.146 15622989.69 2635800.884 2004242.58 17584387.69 29462217.35 5194364.258 9463616.761 3258086.794 26466395.53 5650899.313 13002376.04 12297836.68 2518115.857 2989251.5 4991859.726 3079807.564 7422132.26 3434420.059 1273038.299 2896185.233 2735900.895 9644351.47 3642025.39 6137340.56 4793683.418 23683394.57 8548120.232 1529656.585 2107830.117 6087112.32 2095565.745 3731574.503 6897691.291 2538168.053 10269316.1 4098937.674 2473405.461 13827583.34 1621600.791 7530175.59 5799913.019 2096015.06 3629597.784 3976059.739 2246165.486 2011218.865 4305062.825 2671478.09 29399072.95 3284833.774 3964466.053 13279252.28 10087029.69 1240608.534 21408108.16 9282972.551 10742315.29 10554753.83 1403304.328 3232514.822 2834263.65 13337670.46 9411411.487 9750169.421 2735850.896 2731000.433 2683356.088 2585515.022 13014506.8 4055306.851 3512852.736 2535410.213 4714510.934 4762960.421 15567223.11 2801894.649 5238288.681 2919076.601 12282745.52 2755460.469 17587518.33 1895660.68 15616461.81 5119593.87 2047732.144 2439215.278 2485338.798 13914469.97 2740779.791 - - - - - 155.9935 278.1 4 156.0065_154.5 583059.8596 982368.7574 2150040.457 2361343.353 576365.8869 0 581383.9826 1168935.781 1576057.351 826226.1379 979924.8672 1030569.239 1219671.161 787613.2663 603916.6776 718720.2914 1316601.332 758552.7242 758207.9712 656913.083 716960.504 1343514.319 726430.7242 1145063.274 1071780.26 840430.8324 1442200.78 1020186.599 1153443.931 1402872.657 1094006.449 1312627.984 941197.8903 0 1342347.201 948700.0303 1183393.584 985363.7863 1069668.091 825839.5356 0 1102070.005 1121489.645 895711.2532 853591.4146 974960.8047 3444527.14 3125908.997 3609329.058 2586126.71 2775546.478 2730968.231 601899.8994 1020287.222 1541967.191 240690.8254 650010.8666 1134655.769 390429.2505 870767.709 785282.5121 1286839.383 1515076.895 1133241.376 1678950.217 1453082.579 1179127.071 844684.0243 910341.1021 1349539.64 1078325.052 1115136.939 1186351.674 1163646.065 843837.9992 836606.8687 720568.8654 1045519.86 782952.8047 1100501.707 894080.8494 1320717.043 1250045.571 936592.4855 820643.8546 1245990.174 978632.155 874864.2784 1321145.83 1049322.706 1049676.681 779008.8713 827526.5331 757112.6348 2935504.486 3150906.516 3015425.498 2272907.172 2790163.098 2792364.52 786065.3151 836625.8982 241785.1654 812947.6479 1021814.517 800979.8315 417591.5776 1088917.349 605268.6986 1099078.302 769154.9055 982850.7608 918388.6924 893665.8273 769179.8895 1120996.357 752692.3227 979475.0899 783650.8218 763597.1398 726174.8508 636315.8202 1204155.428 1037673.712 3162177.967 944072.2638 866047.173 1405700.565 1312995.242 2381749.814 1211354.125 1424975.029 2047259.999 1182407.076 1880902.496 570976.7186 914497.3137 1239008.135 948615.1126 746707.9431 925460.584 903706.5745 3170167.668 1974217.57 2726480.249 2631495.394 2909634.205 2999860.285 916973.5933 928884.0743 843127.5129 1047453.577 833311.5918 844271.0697 754499.9025 1053905.104 812430.7001 1565115.765 818724.5762 873232.939 1179208.494 974766.7406 416180.4364 972833.7531 726263.9329 1042122.862 629158.4726 894847.9659 964806.8944 572711.2399 801783.7788 446837.2482 747369.928 754853.2443 1047395.929 2474779.488 794614.3916 749056.635 1857203.929 1252079.649 1012230.382 951882.6637 848051.9445 757335.2644 990866.7336 1000630.889 944400.5239 2987100.372 3055892.213 2983925.002 1275983.358 - - - - - 156.0065 154.5 4 156.0417_77.8 108056770.1 678991758 397348148.6 393401426.9 2440788.517 1459049.539 0 0 0 0 0 9495447.794 5028188.367 0 0 0 0 0 0 0 0 2277723.514 0 0 0 1948932.927 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1375782.498 0 0 689062.3245 0 236118294.4 299326938.6 425952306.3 604283418.9 393575212.8 389431633.9 2955603.009 5219023.105 3353353.987 0 3428488.351 3551299.443 5497567.002 1660979.401 3248377.672 4337814.391 14958734.27 2616118.673 5670244.643 7875812.73 6139469.448 2035797.035 4317518.73 5691575.801 7169291.973 1902644.16 3809226.411 3255808.543 5002593.836 0 328388.7859 2063431.467 3159079.722 5114205.347 3515802.712 0 9477475.717 8709893.526 0 4351085.868 4377677.219 0 3867148.488 2030639.417 4921661.305 3245767.079 4118333.531 2751522.408 221942904.8 179353925 578699138.2 678446950.3 237359056.8 231550221.4 5696510.595 7338220.917 7008052.778 5005618.06 12605333.78 15337492.88 6896150.319 11075596.68 12939581.84 4989799.832 8651928.652 3361208.883 13016153.61 4010789.571 4782994.565 6009252.158 3344261.25 6539259.807 6017131.28 3357248.937 6771304.225 7309518.101 5593138.657 9205887.181 9824711.973 5843949.94 9461822.494 6756295.794 9613459.382 14893178.47 3954416.806 5474389.943 8573096.196 6658212.845 7811775.196 5738718.937 3949632.067 3201881.264 7055117.56 5104084.82 7778790.952 8442381.884 106284458.2 200790403.5 649273799.9 617820891 255607792.3 238593287.4 6220138.139 4673099.291 5188682.838 6716241.677 5011019.809 3995934.788 7277855.725 3356670.041 6065754.878 6769973.903 5638115.855 4602298.86 3191755.633 3638739.557 2376527.702 1993455.339 2354044.339 5354069.693 2739995.912 6582410.535 4862252.837 2625727.689 2344295.999 2912831.38 2219993.643 3816057.792 17455785.02 5093056.328 3199983.324 2919013.115 3666863.556 3515525.102 11799368.95 3508060.258 2649404.015 2677347.721 3398614.332 6529437.645 7336255.837 172699083.3 146992712.4 624818939.2 61661677.49 C01210;C04122;C04126 N-Methylethanolamine phosphate;D-1-Aminopropan-2-ol O-phosphate;(R)-1-Aminopropan-2-yl phosphate;L-1-Aminopropan-2-ol O-phosphate;(S)-1-Aminopropan-2-yl phosphate M+H;M+H;M+H Multiple NA;NA;NA 156.0417 77.8 3;3;3 156.0461_83 1324316.235 0 207357.8518 0 0 0 0 0 946793.9009 293019.7551 0 0 320217.5361 0 126609.8424 122380.0323 0 0 0 237025.6408 0 1309156.404 46998.83012 0 0 0 0 0 0 0 0 0 170511.013 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 752384.705 0 0 0 0 0 660425.8336 0 0 950233.524 704188.9841 0 0 426668.375 0 179685.5896 878267.9351 0 1811816.64 0 0 0 0 0 0 181539.657 183679.9188 327006.8429 0 0 0 0 0 0 0 223011.8758 0 0 531581.7212 0 0 190423.4842 0 0 358948.4943 0 229524.7153 0 251324.0813 216817.7662 0 0 0 143021.7905 0 0 0 1148871.273 0 0 0 0 0 0 0 0 0 0 1793350.157 0 222820.4186 0 0 2137681.095 197132.4757 0 251937.1394 174371.4199 0 463964.8671 302438.7433 596475.2243 0 0 167973.9853 0 149512.7158 0 0 512806.9457 952010.5123 0 0 0 222028.4975 360481.4061 179524.0035 118182.4525 150524.2353 0 0 0 0 186437.3917 0 0 0 542757.4796 841779.6526 0 858104.7867 0 0 0 0 0 275934.8759 0 0 0 1650403.348 0 0 930083.4711 0 417968.7997 0 0 277048.1679 0 0 0 138055.9709 0 0 621880.8717 267192.6735 865461.3888 180785.2117 0 0 1096778.407 C19949 Acromelic acid A M+2H Unique NA 156.0461 83 4 156.0506_115.4 0 1904480.946 1463180.592 0 6906696.862 7903902.425 5713333.698 10479595.24 11712271.05 16190954.02 14273472.96 14593746.6 17419143.28 13218280.4 9815603.922 18819849.31 15179389.08 8667125.033 13506283.63 12169166.17 14658345.41 19699117.86 9932237.164 9428071.679 11043448.47 10908285.13 12489634.6 15292879.45 15250503.1 15153117.73 16909871.65 14541771.5 22381149.98 15032070.66 18015447.26 16521026.71 18111855.72 16464437.73 11802450.74 12715967.92 11127776.39 17505918.08 18170013.37 16157986.84 10859375.2 9739133.562 2822992.827 2479317.407 3967057.628 4015320.491 2620574.921 2544399.495 5088339.133 5258292.473 16350590.29 9866434.617 10995332.64 13391862.52 13273262.72 13409900.27 6737519.219 7834837.856 13108423.76 7147306.776 10912071.1 8478039.477 10379268.12 12329027.02 12101749.09 11920836.43 10894849.52 12930295.4 4068735.98 3746093.938 12608380.33 19834526.36 12705716.16 10483488.07 12449885.14 15779647.82 13028359.74 13913623.64 18906256.72 22891509.7 14127769.04 22845590.97 17286494.09 15522551.53 13898264.59 22971328.66 13216098.08 18314085.14 10832155.24 10274217.13 2789062.028 2498952.932 4060968.533 2512171.499 1846803.721 1779246.42 3090055.819 3007830.597 16587976.69 9183559.248 17843848.04 12811953.19 13549916.84 12621488.91 12781951.84 11684944.51 15881694.78 11076155.74 17057789.47 14817793.42 10787402.12 12565791.49 12275330.75 13839545.86 14296962.31 14430305.59 3219157.375 2873107.088 14122449.39 12743015.99 19571997.35 18923566.48 12511380.11 15364587.2 19454071.91 21817429.26 17728624.4 16724452.62 17858598.09 13431804.33 16644391.77 13505055.94 11987174.85 14832535 14048563.56 16139308 8188258.101 7159865.974 2225673.504 2065097.157 3218377.471 3749518.373 3324903.803 3262531.815 3814196.654 3812129.307 17827127.62 7926999.515 8529477.164 8357361.394 14552669.45 18590906.42 12744622.48 16627785.25 15167893.99 19292703.39 14125057.02 13832007.06 14731629.01 16790498.31 11872185.51 18212808.56 13449969.94 4027927.082 3885495.217 16744625.1 15724826.49 13948369.72 9026054.149 17241665.59 18118590.23 17331475.19 16275995.19 15212424.76 11658402.1 15192297.6 17607034.45 16188633.29 14602108.24 12149483.35 13213425.01 7444553.612 6866057.822 3419860.017 3154254.686 4105788.384 3360547.296 C10059;C11096;C14480 6-Deoxyjacareubin;Croconazole;5-Diazouracil;26-Dioxo-5-diazopyrimidine M+2H;M+2H;M+NH4 Multiple NA;NA;NA 156.0506 115.4 4;4;4 156.0647_81.2 3982032.139 7795070.712 4647943.782 4401508.319 2811834.212 3682483.557 292006.6537 1379411.348 1038016.237 1450327.087 1154547.538 6183254.092 14313921.34 751546.2379 979222.4463 1194467.296 1387401.423 475975.4464 368267.346 417500.4956 767639.7677 1160022.868 1356767.817 1389311.316 3781608.489 2731781.439 1639574.016 1004759.395 2131240.36 908974.0701 2136594.626 325274.5542 1910101.348 2472144.932 414265.6556 2945157.72 1715367.682 1554873.8 582032.427 784789.3437 1106495.107 2043575.719 1313653.147 663755.5277 3599848.872 3819065.768 3556160.081 3473865.77 5405514.929 5513564.894 4189769.415 3694931.115 1025651.05 1577684.403 1361111.384 1006055.588 1719629.511 793371.2423 1191151.485 2573073.692 740446.6122 1001515.856 751281.9282 958105.9501 1130419.885 841956.9682 729593.9367 1521099.957 1811529.427 1977136.884 1932938.478 1577054.048 1441162.128 1061270.39 1516111.905 1126182.27 1738312.09 1287559.121 3664798.632 1241963.837 1476008.734 1157903.699 6472306.018 2150185.33 950775.1704 15971462.19 2396684.908 958334.3302 885201.7202 2014168.55 857094.0807 1349959.457 2787539.849 3631841.179 4013574.61 4013931.036 4918099.499 7601909.778 5480421.977 5431562.111 927354.9467 757163.4376 1247454.153 431689.7179 8947452.892 1012960.273 626540.2794 0 2284930.576 3408658.735 1544662.83 0 1560569.895 478834.0519 582203.181 250141.0086 469945.6773 947027.5734 1356127.043 1248101.467 0 1261039.318 1577491.588 1146157.031 2167993.744 3045999.683 730486.2707 1126433.824 5996649.212 6577018.345 2929395.24 2241717.696 968470.8298 0 4923088.795 569595.9119 1673690.283 777762.4761 762426.2514 4067231.534 2142580.496 5274392.453 4579508.949 4657770.723 7318760.16 4672474.271 3794716.643 3850181.371 599864.4818 921650.6542 8928200.772 0 0 0 686878.7534 583855.8967 0 3391897.657 1174417.86 2073879.4 8543704.894 1610723.568 1584270.465 0 1687889.199 2247682.001 701057.1113 1014274.135 999106.5837 4231458.957 346400.4652 1868361.503 385613.0721 1894650.474 6813607.711 1944848.612 1418463.591 615787.8754 1423541.974 1847170.129 2696157.586 1110358.981 1198838.638 1724201.592 2967448.84 2366893.548 2168517.844 4356210.264 3738687.521 5635193.705 7938185.811 C17367;C19830;C19831 (3S5S)-Carbapenam-3-carboxylic acid;(3S5S)-Carbapenam-3-carboxylate;(5S6S)-6-Amino-5-hydroxycyclohexa-13-diene-1-carboxyate;trans-23-Dihydro-3-hydroxyanthranilate;trans-23-Dihydro-3-hydroxyanthranilic acid;DHHA;(1R6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate M+H;M+H;M+H Multiple NA;NA;NA 156.0647 81.2 3;3;3 156.0722_52.9 164908719.5 71704298.5 98599637.59 98997321.44 301869601.7 292924303.2 118486178.6 129170099.4 155585300.8 163326086.5 162166966.6 131089064.4 152641944.3 188358784.9 135163642.3 176516137.3 170378601.9 142725643.6 136993850 149733796.9 175565481 192510611 192432654.1 161928074.4 267100161.3 272933902.9 142040103.1 162774163.3 166115589.3 140148466.9 156679125 151067900 165325171.4 156542269.6 148158083.4 152172950.1 193661547.1 151747197.9 128530256.1 152683939.9 135854629.7 181102831.6 178544851.8 166874167.3 252134034 257290095.8 84205341.82 86073908.57 64461557.49 122978323.9 301754082.5 318594691.1 233743314 243790052.9 143193825.1 131538900.7 135748599.5 130420045.2 134246146.4 158698006.7 133753141.5 139275042.4 165123258.9 135193078.6 132347132.6 132582083.2 116683634.2 157671717 117404826.2 125649009.6 136711940.1 124898311.5 214858998.1 199394275.4 132704000.1 140222870.6 131785538.6 123510960.3 125390671.7 117315021.6 122888114.7 119919235.1 157675087.7 124181378.9 145294644.1 130957835.2 126347841.4 127804643.8 156015965.7 164187226.4 155674468.4 176148073.7 251064155.1 258442356 248460108 252180846.7 112278782.7 83779392.91 200346997.2 200594895.4 231891417.6 234448156.4 115915711.5 93457099.13 123126437.2 105420250.4 130099854.4 99799542.92 121461791.7 135653283.9 88699489.69 136794471.9 141351592.7 156338312 159459935.3 134606871 115171694.3 137852913.1 158142949.9 134599175.6 203552461.9 216647910.7 192750539.9 153898857.9 140912570.6 166181989.8 125589477.4 151856608.5 166118231 165118625.9 161026967.1 175770019.1 174428503.1 165499007.9 199217330.2 106770305.8 150006350.3 221016189.2 187527223 272782334 295715853.4 279775066 128953044.1 134590286.7 86144680.43 68670976.88 56798281.86 78821037.48 184380096.4 179362643.1 163898910.4 147490767.5 132377785.3 121819751.8 188807007.4 178136792.1 147868548.1 180977578.8 161645394.8 129961257.8 215257248 200913255.7 175293884.9 162133658.9 141675888.3 202740083.5 164343332.8 182348775 173693104.7 203956484.4 210878598.3 211461015.5 169526802.2 173623155.6 236126059.4 189066361.4 215582817.6 160265749.8 152869726.9 206994794 196303871.6 187955048.5 131103206.9 142761717.6 159812803.1 226054829.2 226755756.6 76582123.2 50485959.47 67105031.4 117303521.4 - - - - - 156.0722 52.9 4 156.0768_95.3 1159718786 1984531122 1171468860 1381125430 527331788.6 524131337.1 86306699.05 165319371.9 415439578.7 523741015.3 510126752.1 2152607264 1479119854 340676880.3 248989940 607758992.3 457959903 182559821.9 180599096.8 150588333.8 334717864.2 333392463.9 357791678.4 511627260.8 500577058.1 499806719.9 387966660.4 306840756.3 729868902.6 234215676.1 650795380.8 171157617.4 508442313.5 836426303.7 207237697.2 1018457827 617877944.3 588476274.3 172228305 324311770.3 374474103.2 663544721.7 343076695.2 252642531.8 441720766 501360041.8 1379969895 1476777424 2332844345 2132996356 1628899719 1591971772 312844138.9 316666380.6 592434740.3 271274252.5 443917425.6 289203408.5 342044136.7 864308767.3 343908681.9 342089761 314058311.1 317566013.7 320405839.7 306667729.5 269975330.4 521083531.5 629089813 696752549.6 349600889.9 440321029.8 309620314.6 291958408.7 423321375.1 455176276.7 382835496 347720267.9 305876521.4 363430909.4 434037107.8 304828078.1 416337798 640540833.6 348750654.2 2356894031 466299107.7 369685060.3 261305301.5 528751839.4 287582636.3 484016374.7 547082109.1 520534186.2 1455320753 1432973847 2023126889 2212666654 1462629346 1485155294 163283425 176969673.3 339958135.2 224012871.6 1632024712 233386102.3 365198995.9 213048763.8 296811204.7 768418433.4 553497927.3 110235412.3 491906998.7 414596316.4 493173657.3 181299592.7 396841646 351301485.2 539798927 415761038.5 169203177.4 155880927.8 567802121.3 305798326.1 505230325.7 691071557.1 293585281.3 319843003.2 1442837300 1529322452 458325866.6 700891442.7 594359103.8 235243868.4 1386624539 203826682.4 511230785.9 330419564 248778491.5 224519177.4 424904220.5 339325381.9 1238859047 1240096889 1925542278 1687715780 1308801494 1315460866 158910081 187825180.8 211882259.9 152490860.7 232415474.8 154951670.3 381611442 504191467.3 364963853.7 1114137529 505387561.6 671213053.3 359429801.2 572428655.6 285406830.4 252648808 381533506 729496799.7 363634886.1 175210961.7 170340437.8 379206397.8 344510824.4 512713413.1 245628140.7 684988138.7 913827968.9 685943244.7 506314995.5 424316295.4 698488471.3 592499656.8 762437186.7 514415146.6 356140890.9 266825893.3 595196039.8 358988434.8 389195836.1 1304952307 1292081779 1967016421 2701234177 C00135;C00135;C00135;C00135 3-(Pyrazol-1-yl)-L-alanine;beta-Pyrazol-1-ylalanine;L-Histidine;(S)-alpha-Amino-1H-imidazole-4-propionic acid;Histidine;alpha-Amino-1H-imidazole-4-propionic acid;D-Histidine;(R)-alpha-Amino-1H-imidazole-4-propionic acid M+H;M+H;M+H;M+H Multiple InChIKey=HNDVDQJCIGZPNO-YFKPBYRVSA-N;InChIKey=HNDVDQJCIGZPNO-YFKPBYRVSA-N;InChIKey=HNDVDQJCIGZPNO-YFKPBYRVSA-N;InChIKey=HNDVDQJCIGZPNO-YFKPBYRVSA-N 156.0768 95.3 1;1;1;1 156.0892_94.7 4075081.311 7677440.165 4122495.746 4544974.539 1119748.576 1334632.274 195831.1554 313798.0063 981629.4099 1375875.764 1286333.334 5519751.429 4034654.09 646307.8456 585246.7367 1518088.539 1327418.266 320006.4227 381113.561 476270.536 562175.6035 878384.3308 1394888.678 1508120.516 1227365.984 1022865.73 1375265.586 601051.2402 2074641.231 281465.2509 1571481.244 329399.8879 1515485.449 2005581.417 413028.2354 2985385.687 1855310.723 1439573.501 359071.4969 730569.3863 878629.0499 1857291.606 932441.3394 382932.6471 864569.9624 1142114.927 3475143.027 4389514.784 5116626.26 6849862.044 5238526.791 4574548.812 654393.9022 759706.102 1408495.12 535960.9305 993206.0605 561155.016 671458.8626 2239430.485 736461.6681 733791.6084 737061.2941 0 0 729242.4892 506060.0153 1363918.567 1978270.201 1630456.919 849864.2285 852799.7233 723112.7975 687372.1086 1048873.756 1084434.088 959909.3729 559394.0864 609801.6398 924534.9068 1083365.207 0 1046419.145 1871228.287 683118.2119 5341843.638 973501.848 0 0 1117044.031 791245.3284 1219675.358 1570544.508 1228301.893 3952430.4 4016655.058 5669763.78 5776005.291 4522697.976 4085963.906 553819.1258 291550.6774 1001822.717 305051.5621 4585267.984 506178.5208 681554.5908 473887.9889 520965.0715 1936543.661 1386390.146 210959.5467 1141510.424 831381.7589 1390540.965 500581.3283 815382.1276 901909.9557 1306891.507 905715.0077 269211.7664 214135.216 1378617.479 970849.854 1485447.421 2471133.056 507334.7854 629190.6009 4728563.625 4479475.109 1179844.328 1926257.869 1435734.537 387554.263 4049598.388 377843.3566 1242312.299 711817.8333 649704.2093 455180.4351 1044396.258 1066124.571 3635681.643 3477662.064 5969883.449 5009430.125 4129721.248 3511289.899 235484.9785 238969.1082 0 0 0 0 645097.6985 1135609.803 589666.4997 3607932.263 1335207.949 1701683.865 521527.5524 1150595.491 1197081.567 0 1184295.205 1896448.053 1066109.318 203025.1168 99012.22033 682036.9166 1139282.105 1120660.494 372608.8156 1864396.318 2487828.472 1459716.661 547178.6838 917880.9678 1440503.559 1328138.076 2548632.641 1094508.195 713288.707 584021.0973 1252553.537 1076229.477 915835.317 4067131.944 3340691.738 5168988.797 7500898.991 C06557 Deisopropylhydroxyatrazine M+H Unique NA 156.0892 94.7 3 156.0912_34.4 0 0 0 0 0 666298.3783 1522788.131 1741472.382 2903006.673 0 0 0 6800399.488 0 4880401.159 0 1253955.703 762297.8452 868704.815 1041631.977 0 0 297962.4415 3216360.54 0 0 2261293.353 0 2529593.063 0 9470267.268 1784039.502 2093055.615 3547370.707 0 0 2672373.778 3033899.024 1769738.892 1605256.945 2332949.251 971927.3325 2355476.227 1147036.654 0 0 0 0 0 0 0 0 0 0 2757918.003 0 0 0 0 4013818.417 0 2156097.11 611767.8834 10578499.47 2838156.927 4071752.426 8110880.129 1029463.39 0 2921614.291 2175473.974 3187848.897 0 0 1887173.112 2623159.406 0 2452846.897 1173019.934 2419671.985 2283028.261 1983651.85 895989.8232 1791364.825 1866560.88 0 3390447.212 1830823.492 2947268.701 5516393.095 5425092.419 0 0 0 0 0 0 0 0 0 0 0 753976.7383 2282751.153 7348432.438 2109276.093 2242807.618 1842900.124 3587046.325 9905224.246 0 1088894.9 2258899.428 1373971.633 0 1182095.697 4764075.531 0 12218005.68 498276.5731 0 0 2940137.395 3273396.381 0 0 692750.4998 6890368.65 4060296.189 0 2250977.824 1002795.123 0 1917965.483 3965908.364 3713694.503 704262.5469 1617747.501 0 0 0 0 0 0 0 0 0 0 1106512.94 1088541.714 1819404.977 1806308.629 4636852.134 1393093.686 1467319.453 1651340.916 4712545.247 0 0 1855199.956 2250648.048 3359710.382 0 6626371.245 16823523.17 0 0 1220722.587 1143342.592 1715895.882 0 0 2089020.031 0 0 4477510.342 0 0 0 0 0 0 1757121.962 2767221.266 1762811.19 1095811.895 1236138.731 0 0 0 0 - - - - - 156.0912 34.4 4 156.1019_112.3 920301.551 728244.4156 712497.9691 665006.5833 1110079.884 492970.018 700864.8194 1314596.758 746559.8831 541052.506 566127.1965 1217791.561 961238.8875 634637.7951 528289.0768 581483.5042 662723.009 698952.2978 407916.9777 760837.8363 624003.2881 543681.8723 622322.3237 674065.9404 559413.443 836335.0049 588677.2125 705934.0962 764408.8684 951002.3782 836060.5044 943596.4794 937648.6888 721463.8613 722735.6012 877217.6097 245063.2666 575379.0968 921589.8507 861407.1693 934876.178 944265.3286 462932.988 837802.3754 700939.7597 808947.2691 614380.0543 803410.1066 688303.1957 572360.4149 887057.8449 1202044.806 923692.9111 1015373.608 704594.2138 1416953.13 1237567.495 1172663.986 1269201.316 1072014.883 250787.923 829605.0833 1089904.107 774516.7757 873821.6924 441623.0903 681622.9956 622263.2579 694826.9097 552346.5296 666377.9324 770661.067 420510.0302 718173.014 543492.6459 593289.2558 771650.6314 1030731.352 831602.3269 573380.6825 994831.6271 574306.0771 940391.1571 313401.5865 547190.5401 538494.1638 629535.6195 666049.4081 472763.2037 570136.8887 625061.2412 580567.6891 710195.7069 672796.1307 943895.3141 696415.1866 445737.6271 616814.3422 225704.0025 1107827.633 809402.2604 609533.8266 755997.6632 849642.0458 789853.3616 586479.5451 977456.1508 712850.4183 475075.013 1219807.267 485768.2561 682560.3514 507717.9769 775691.7067 794056.1694 969573.604 423002.2787 595433.3333 829494.7673 968184.2309 570399.9711 692922.6826 991745.1497 728435.6786 489741.0232 941592.6166 395686.3099 981012.6537 696874.9104 742979.8219 931679.4125 776107.5144 976105.1179 719033.2197 453570.3116 436952.6065 565674.5509 717907.2068 841773.6483 710664.5748 713449.711 891503.9837 871856.496 706831.0189 478752.9263 590846.7917 1141512.314 634585.7599 777473.9964 875622.4253 902704.4653 972405.8783 609688.8978 638092.99 563730.4128 739635.2587 1202957.339 717916.1866 903855.1801 669541.4508 782966.0933 660407.6294 1101954.837 1170985.566 931483.0674 559038.4866 465813.0568 574205.9599 788648.4856 903690.639 670126.2872 1024817.237 640811.138 278226.8635 730256.0563 1427234.059 606120.8591 418302.8774 399846.3699 714171.445 359361.0238 654934.8482 892914.2678 1023190.426 647848.8484 520778.0228 738788.5872 551157.3239 378398.433 310528.7921 704415.9442 C06177;C10129;C10321;C10866 Retronecine;Arecoline;Heliotridine;Scopoline M+H;M+H;M+H;M+H Multiple NA;InChIKey=HJJPJSXJAXAIPN-UHFFFAOYSA-N;NA;NA 156.1019 112.3 3;3;3;3 156.102_24.2 2612609.658 2277908.127 1104578.703 1790745.715 3804733.875 3842045.655 6817668.428 2009791.76 4788066.352 2483283.265 3556506.162 2122865.49 2027624.854 1218737.917 1622715.448 3341363.288 1845219.36 2525110.615 1445580.095 1547893.545 10551178.5 915009.9023 1835619.942 1861507.363 3645516.592 3825118.085 12624751.73 2852781.002 1170277.544 961271.3202 2612222.568 31661342.65 1350127.837 2684748.897 6767723.018 3149252.564 981530.3131 1555110.369 1592603.948 1526719.631 2933455.213 1420978.547 2240075.462 6646860.307 3226483.208 3644955.873 1057438.315 1062998.314 1834027.665 1957149.098 201005.552 473129.8334 9323218.637 9024463.156 509052.5619 1534950.841 1726456.634 300355.7941 0 5431299.682 1554696.357 2837739.788 0 2950353.354 4134505.02 0 0 1725548.585 7532787.625 1032199.924 1833473.985 2016608.689 8397969.749 8386294.833 2584598.958 7832731.12 2139850.882 14113471.06 5413256.419 1704883.403 3440342.794 2379455.005 13255087.1 2193414.544 2151206.722 0 1356816.796 1131406.892 1677388.686 2019179.107 2444278.474 914493.9266 9994989.033 8525746.378 1947148.942 0 1102065.873 856038.2711 0 0 5744254.107 5204532.829 1254474.096 10758266.27 4707116.043 12094988.68 0 0 0 2796197.309 1907109.504 0 4592433.742 1493842.756 2093297.037 0 1860574.13 3836836.469 6461431.04 1261464.779 5611989.354 5568720.208 17417335.41 8458938.062 6151112.849 12704452.41 664448.3889 8072598.895 6883650.509 0 2164787.522 1049063.984 6556191.909 1476655.949 8564107.626 0 2824110.045 0 8452425.031 2843841.207 5939966.608 5611813.113 0 0 740993.4154 1502779.335 972540.6826 710460.0565 3495974.202 3608606.553 2107829.918 2449679.026 2602678.827 977383.3522 2151488.338 1631567.199 3314890.443 285573.5317 21464935.9 1722622.786 2718344.061 2807601.849 11126294.25 20247460.55 13609803.16 2517000.772 4301822.634 3520306.017 3374946.245 2494381.433 1188730.359 992523.4379 1127172.924 321439.4324 1675280.974 847838.5021 1793135.722 714733.3114 324397.2158 2778733.755 1729285.82 11748217.49 1840133.417 1507683.706 4618754.647 3342223.056 3701329.133 928460.5776 547048.6037 1518842.12 2643876.248 C06177;C10129;C10321;C10866 Retronecine;Arecoline;Heliotridine;Scopoline M+H;M+H;M+H;M+H Multiple NA;InChIKey=HJJPJSXJAXAIPN-UHFFFAOYSA-N;NA;NA 156.102 24.2 3;3;3;3 156.1077_51.6 403218.3663 0 0 0 1009021.54 1166884.084 268416.4121 281795.4547 393159.1529 468551.267 475048.0477 271549.022 354835.2657 483696.8306 303987.0547 421557.0208 516204.5183 437544.7313 306204.125 383518.5496 499236.0303 555396.036 729804.8901 363258.0943 1100089.955 962894.9243 345678.1706 321860.8889 411774.3891 256066.226 345967.1542 398322.6333 447221.0116 346296.4019 345329.0457 0 514866.9708 363888.7277 330691.1148 420509.6462 319105.6056 408177.4685 512193.9145 0 884193.1743 887132.6189 0 0 0 0 1197833.903 1293351.111 1008631.305 1054887.004 193386.0257 2035229.717 312956.1116 251787.7812 545614.6978 370267.166 167325.6254 332487.8084 352551.7844 373398.2199 303685.4561 162380.9921 154707.1741 286561.6309 0 0 141282.2484 1323805.626 688513.5674 637793.5335 0 0 377629.0945 0 84690.72846 0 0 0 342698.0841 0 314148.9519 0 0 95512.01564 328335.6661 407245.5209 1155604.801 277964.912 804329.7324 762711.034 719166.8894 709140.8291 0 0 446239.6097 431946.2793 696905.0589 702479.5291 803112.1624 567514.5839 313539.5077 379387.4417 349722.4476 331066.9132 373104.4733 1348351.854 278215.2455 418524.9669 0 396532.8604 394779.8425 1963985.676 365775.136 392880.3435 391565.8442 354433.8814 643138.4458 622426.3646 429598.6195 440044.8734 358036.3385 442450.9143 390525.0229 428528.6076 968551.7762 378129.7385 427956.5521 413035.955 422925.211 716436.3097 0 335206.6878 439599.4864 554761.0879 2494668.265 657778.6286 730219.7961 692457.0004 403741.8693 1063932.224 0 0 0 0 564317.033 521400.8202 311192.6443 998713.9505 308020.983 278862.5755 438057.7797 462625.3129 505525.0615 1507673.227 373739.768 295150.4328 528192.9566 890609.9228 303040.2366 306158.8833 0 466739.0551 629567.2472 466948.4795 574689.8012 488994.0282 476981.7561 479232.74 418523.0198 361754.4972 567765.9513 235064.87 528075.4023 393450.0361 0 478679.5433 426296.0926 397679.3569 349016.1543 296839.6585 413032.2129 529705.3569 535772.4105 0 0 0 0 - - - - - 156.1077 51.6 4 156.1123_94.6 5213177.938 10882981.07 6502819.393 6842295.119 1538702.639 1473260.716 152252.8802 330140.1689 1175212.017 1580309.496 1466930.679 8734286.454 5388694.632 939944.8727 801525.2376 1782205.501 1504437.041 541156.9769 537338.5851 439795.1961 937396.7924 1012858.665 1354746.108 1622476.508 1361228.489 1317053.524 1401116.1 713578.858 2169995.039 602662.0421 2087988.996 473361.5048 1815047.379 2570799.624 567436.7858 3669883.274 2110272.288 1775419.924 490549.7015 1005868.116 1094351.214 2050956.71 1211012.344 595453.0989 1185027.634 1208941.962 4659511.329 5177210.14 8610891.097 11093164.85 7121478.319 6970218.463 989535.9596 1054142.143 2355592.19 867779.9832 1476901.742 936990.4529 1025607.637 3505874.702 1050500.259 1366664.776 811733.7188 1015344.101 1167830.1 920744.0613 806514.4378 1855663.493 1857330.566 2254100.747 1085374.163 1277570.358 895446.0915 871188.6601 1246447.489 1287128.021 1090281.138 969751.3046 807070.5296 1065587.104 1263230.979 696056.5256 1205709.256 1902699.291 989428.2513 7663433.42 1320451.696 1075288.538 854251.0606 1538253.118 844867.943 1424933.004 1652980.171 1535327.205 4488681.98 4624613.609 9637950.735 9433523.597 6382538.629 6211262.762 393935.8156 383323.0993 1005830.35 540554.1211 7104806.553 591125.0635 1089672.424 453714.04 763456.7876 2383952.652 1857713.15 72297.93425 1552312.573 1237367.01 1394119.263 473328.8515 1307439.246 854529.321 1594297.493 1166504.425 339069.7249 279052.5909 1904086.313 1153924.86 1479492.163 3134737.264 615652.9585 624293.6019 6055282.809 6168561.112 1350955.468 2447661.248 1752101.803 417092.474 5435207.402 520931.7101 1599616.201 943965.5849 645881.9113 527125.3111 1130104.195 1120073.316 5078243.671 4877570.998 8700021.696 8116894.079 5992865.344 5946423.865 408556.8024 386554.3439 499685.0478 259967.383 607823.9853 288225.361 1040006.264 1629505.129 1015146.224 4665353.674 1735208.428 2419975.108 901805.0097 1641489.893 567388.5068 430752.2285 864989.9814 2520717.109 1036795.062 348411.3941 317547.6613 926491.4717 1105498.906 1388868.098 548004.0366 2176403.862 3069675.24 2118438.341 1451846.16 1253705.852 1435353.433 1886298.809 3221661.674 1651529.285 1076821.985 568533.8478 1852748.764 1044167.993 1125005.25 5379449.579 5175731.677 8384048.456 10605101.57 C19284;C19781 N-Nitrosopiperidine;L-Prolinamide;(S)-Pyrrolidine-2-carboxamide M+ACN+H;M+ACN+H Multiple NA;NA 156.1123 94.6 2;2 156.1383_26.8 2630948.266 3642263.275 1808082.292 1995363.132 2147124.665 2370851.924 46510052.96 3426564.885 9040756.974 7131898.275 4048758.89 7741934.337 4170809.417 6806365.757 5222245.712 9063490.397 9153571.407 3118507.913 4498228.657 3897385.665 3874894.776 3050462.677 3772100.862 4026146.915 2394841.406 2484126.736 11073725.2 3468636.068 53712394.15 2168132.754 6157758.015 4349721.549 9032189.665 5104084.267 4296180.813 4932040.07 2180677.373 4412351.334 3879663.227 3077026.364 4890352.475 4872629.312 4726598.197 4306334.944 2139877.135 2057907.957 1805272.27 2000316.388 3681563.829 2119617.474 0 0 0 0 36299074.34 17247314.05 16957447.64 6536345.023 1277189.994 21197034.25 25549988.96 8424145.331 21728774.14 5175270.233 19270497.6 2903463.434 785836.8938 15660471.25 3896011.544 11827932.5 6956823.062 6464437.361 0 0 3364438.677 15599952.98 3101119.091 1135672.72 15993399.74 8946324.291 9364812.149 4554013.965 11999955.02 6143947.5 0 0 851975.0136 8856082.478 4192646.132 7099196.708 3725226.866 1341175.151 0 0 0 0 0 846317.6892 0 600932.4515 0 0 5542644.503 6060229.471 9439538.241 10714168.47 5553529.615 7169549.714 6739306.874 2103603.242 7104629.815 7984982.667 8182106.328 7277557.738 4535621.698 3914086.737 4017384.01 9547976.044 2640316.062 8893621.494 0 0 2232184.12 11921508.4 5969484.18 8264197.35 9092047.732 14690877.3 4595613.273 5660739.274 8085555.262 5894664.69 7769211.389 11909704.33 10906957.84 4452114.301 5408124.73 12746045.8 17773858.24 54841485.24 0 0 0 0 521563.6021 3307582.465 0 922091.3458 1047059.715 1139203.682 8258818.177 4356115.144 19269538.49 6017336.301 2717550.352 4522370.288 1963082.005 0 8114302.765 14442170.55 12665615.24 5987003.399 4866223.648 0 31598981.34 3546167.626 4563078.586 1161329.421 330847.5116 16308106.1 5269740.045 4194862.137 2884131.954 6276356.959 2987473.309 11230830.66 11155146.21 10714776.27 8920104.698 5930587.922 13942894.69 13790574.07 4061899.28 24263926.14 14125849.15 678851.7729 1130313.829 0 0 6326171.507 3535056.372 C06184 N-Methylpelletierine M+H Unique InChIKey=TYHJMEIBGDDCPA-UHFFFAOYNA-N 156.1383 26.8 3 156.5224_86.2 0 0 0 0 517490.2949 633645.0625 436446.8094 608918.024 741007.8474 446206.901 544662.3735 1137397.22 848297.2176 882188.647 385008.249 280568.3347 829184.2449 471752.9326 341905.1791 286361.4918 210767.2065 414279.3784 536711.1035 508942.4352 417615.3021 297866.2622 339899.3572 712154.0895 531519.8708 570300.6181 94934.29511 194813.3525 520636.4581 1313561.271 242824.2844 647806.7341 1424274.967 631587.6725 641152.5419 368578.3424 296745.9894 1262278.431 414755.6849 247692.7718 252925.7924 446425.6209 0 0 0 0 0 0 0 0 1040409.188 424363.041 639436.2622 274039.8351 538510.1582 936114.0037 0 1194840.779 938354.217 414991.2354 0 0 516689.411 581326.3348 808140.5948 778314.9249 0 1076291.057 0 0 1438758.482 441364.9972 320437.8499 0 446699.8678 0 233560.5798 174276.503 358783.612 572003.2246 192014.8056 751958.4568 244161.1464 0 154625.4291 249422.974 489069.1395 529707.9061 171129.0545 157460.6813 0 0 0 0 0 0 0 226694.6303 1143342.58 598418.8901 592050.9174 393683.0915 351931.6526 327346.5103 559493.8559 789617.7874 371166.2941 106518.6863 578075.3893 299035.4986 173472.77 399031.3883 382457.8399 246193.2616 0 297379.1611 168383.8852 1003884.012 935137.7811 467910.5468 0 497580.8438 301579.941 562380.6204 934320.8874 1625194.721 358413.5632 681679.3107 642283.9438 219994.6779 727900.6059 209367.9391 135700 998702.3833 448353.251 427695.2343 0 258251.6837 0 0 0 0 0 0 0 190459.9973 515317.765 833972.4677 0 631872.3457 556117.013 301347.1751 0 1287545.58 364792.7551 359530.1834 375218.2622 364536.6802 1164036.704 97079.49556 0 360106.1191 297720.6891 0 347560.7775 826366.8108 482514.5718 363047.9539 0 621381.6559 697791.3764 671002.4511 0 477495.9695 0 382614.6362 658113.2708 253816.8822 242090.2819 920910.1252 126282.7415 318924.6211 0 0 0 0 0 - - - - - 156.5224 86.2 4 156.5995_95.9 202366.1228 570788.3353 214323.2894 0 0 0 0 0 0 0 0 483493.3171 149685.8754 0 0 0 0 0 0 0 0 0 0 1479675.894 2773659.618 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 604964.9402 442048.6979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 881617.9022 0 0 0 0 0 0 0 0 0 0 249829.5598 453977.0317 0 0 0 0 0 0 345298.8739 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2156777.86 0 0 0 0 0 0 0 0 0 0 0 0 0 236341.3062 0 530968.0384 501722.0486 0 0 0 0 0 0 0 0 0 0 0 2086210.421 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 428440.1278 390034.9751 499806.4479 901720.001 - - - - - 156.5995 95.9 4 156.8448_48.3 9969162.965 6441175.751 6152457.248 5062210.079 2763675.511 2360991.533 19735918.77 10355759.18 13778389.62 21974342.28 15492665.18 23931992.7 23156447.46 32384748.01 14847391.22 28644982.16 29388803.73 14418035.02 24156496.78 15262245.91 15878131.94 25468473.83 9143909.035 21310169.13 4201232.551 4829358.616 23919379.11 16911542.71 37311543.59 14086163.01 25566396.66 16142273.56 19613354.32 21948977.95 38608594.98 16646244.33 13764034.46 18105361.62 23277647.18 18652085.03 26982860.34 17978336.76 50800313.67 24555867.59 5933488.556 5407924.523 11104481.83 9833360.329 12642821.72 14296146.53 10062731.49 10654387.71 3220933.722 3190088.015 32885431.18 25802360.26 14348011.69 11623753.58 23696607.56 11484323.39 22695995.8 26617851.4 23737471.11 14534841.92 15952655.33 21307211.25 29472486.51 23555045.13 18871687.61 23056677.28 36789394.46 19416039.88 4045375.218 4153722.988 38673938.88 29692252.1 36110952.59 18882846.81 21197636.3 20663619.58 0 18135948.5 18207334.39 15384465.79 24290290.67 16983627.42 40162513.89 26672608.24 25177020.39 20713828 23856712.41 13355933.32 5421076.282 5249443.528 11512530.5 11667357.09 16234772.93 13961785.85 13223993.83 13119719 6918269.471 7037830.586 17990202.82 23357004.88 13936405.72 19407422.99 21419339.95 16302303.19 16055099.31 17839743.24 18034760.62 14637554.62 18575308.62 10098345.65 18632538.94 12902808.77 19425198.68 11120921.31 11128000.78 2635281.58 6939012.86 6838336.986 16815915.6 37468730.67 21092786.27 15670176.1 10556609.88 33693664.74 26428591.41 11539384.27 21995131.26 19440413.49 33302885.17 9751796.378 21557996.72 19076974.17 20457509.12 25317798.21 42075487.17 19819877.45 7726715.377 7615996.653 12228262.31 12107159.48 12838591.77 12518209.91 13039769.68 12029482.44 4740128.655 4843194.582 21289124.76 16459083.95 14202794.02 15337948.72 24539065 30113639.28 14595285.28 10089944.68 0 29088876.54 22970507.68 30443731.79 21359087.13 24842130.65 30038263.16 29018127.15 29319548.48 4859489.303 4609053.165 20040468.98 21924216.96 0 0 18835627.79 24293838.19 60074692.9 18430537 21318415.33 17161582.28 17256587.14 13143529.24 15540723.62 22626600.63 15169016.88 22133247.09 5901031.847 5971930.714 12853783.49 12588556.38 13789221.59 17146896.41 - - - - - 156.8448 48.3 4 156.8774_56.1 5395061.87 20345913.46 11846305.12 12184408.39 6911613.291 7170500.871 16272055.72 7908595.781 4254823.599 6355300.172 15315777.85 7895195.516 5156402.138 2934485.79 6622594.532 30506686.15 19853560.76 5834012.148 18644327.26 11784800.61 5821739.524 6749624.721 6425189.553 6948821.479 6937451.965 6516144.174 13152220.07 13115964.27 7631973.61 10520376.39 5348867.399 7512903.625 5962975.508 16009475.55 24239646.27 10113132.01 2623035.676 7111726.103 16816645.35 7447018.99 7520649.751 7993021.531 6200659.942 17667476.03 6222375.878 7501907.502 14309187.26 12838340.42 19595158.59 14434255.76 10199274.18 9940837.915 5248446.133 5668815.507 16431808.31 15555470.75 6348349.502 12469964.75 14666957.23 4152355.51 22690142.12 7004093.016 8336631.338 12809682.99 7276010.175 5814301.663 16402556.19 7385828.155 6129892.376 7655476.192 18349950.17 7599783.762 4805281.493 4913874.123 5792537.518 8655987.87 8277852.886 4968454.231 14117945.26 15386591.96 55020674.31 7625006.471 4378362.229 8546331.475 15597632.92 6057718.72 20670711.58 6673084.028 7898193.865 6135575.585 6645192.316 6414087.927 6855574.699 6566536.097 9468024.125 9634161.697 11732909.89 8418014.166 8353307.504 7950737.068 4047136.334 4172012.389 5541609.781 5366092.596 10637694.59 13684630.38 5534674.019 12409330.21 10497249.45 3126107.632 7039715.65 4399433.316 5941548.08 18866655.23 19355128.67 25152109.84 21638771.81 22725709.9 21768879.8 38392461.18 3798321.405 4016286.039 12073286.55 5435707.07 15030926.3 5793777.334 20854364.69 6048788.503 17494852.05 21607076.38 14878710.33 22432136.38 5818245.466 23428278 4741134.472 13555101.54 4977722.245 4655750.384 5835310.289 5167029.336 4880601.756 4998596.287 7835064.367 8071291.245 8544660.277 14453963.1 9728920.852 9637755.595 4836741.167 4972498.231 6345312.688 4634258.012 6140309.053 5653346.599 6274826.227 6685920.908 9929958.844 9459842.853 29444184.06 5769832.573 6010895.365 16618114.77 4490710.638 5097493.262 14598221.55 5861390.383 6188888.033 5204104.649 5069845.244 6625282.491 12888608.5 41317111.05 27733641.38 5977637.463 13744888.95 24755026.95 5701166.132 26116227.62 11318188.17 6076320.808 5875616.383 10870064.3 13941359.93 6535232.663 12433007.25 5851720.773 6443939.996 10596633.71 11285278.58 10410937.15 6323249.484 - - - - - 156.8774 56.1 4 156.9661_267.1 328401.3941 256615.0487 566397.2803 0 1245701.074 2048432.936 3343516.284 5220397.12 4997804.016 5363393.449 3653775.228 6084155.488 5746211.895 5879035.512 4769009.64 5596431.672 6548278.262 7325916.35 6122615.248 7161571.097 6515725.584 6540157.618 7461709.658 7493878.01 4923185.936 4743355.027 7161995.481 5740732.952 6385979.569 5832352.205 6513734.106 7092163.809 5554625.156 6545099.008 6256537.508 6174082.209 6212846.425 6501859.85 7084337.355 6875756.204 6763883.416 5221697.064 4828923.231 5193718.476 4403277.744 4655834.403 654946.0663 0 0 2464900.446 1110092.794 1030556.792 5482918.638 6584813.522 6848607.025 7361854.38 6706896.785 7800897.853 5672802.608 7711279.303 8353880.3 7933779.122 6602972.407 7716343.887 7003803.728 7580182.72 7015230.656 6467886.561 6773582.863 6252157.702 6122529.516 6016669.621 5931410.252 5907660.244 6019315.722 5197784.468 5938273.234 5884787.496 5450822.929 5192726.892 5046642.236 5966494.099 4793037.32 5360219.861 4367757.596 5551330.593 5328325.26 6013673.103 6311222.985 5496173.216 5745594.464 5078333.595 4083226.752 4286685.551 1713337.149 1298508.977 2187402.461 3293352.226 1510681.69 1457963.789 4689363.84 5900596.261 5032417.532 6641283.82 6124433.758 6681127.738 6535664.198 6871757.229 6524543.51 5794261.49 5786020.653 4341438.911 4829680.412 5186180.119 6371458.432 3700904.072 6588039.405 5789961.847 6822566.051 4361711.66 6962718.498 7039171.972 6830044.035 6646360.323 6132320.523 5386416.408 7190560.652 6171109.006 3960533.563 5535446.06 5447610.611 6039352.987 5265460.923 6452214.175 4091936.166 6039840.986 6408371.291 5139503.777 4821667.162 5050124.456 3540879.779 4588410.626 2597623.165 1729143.539 2072591.788 2690284.246 1443182.68 1509358.077 4871405.875 5883360.665 5297724.1 7568999.638 7673931.194 7043768.247 4784460.844 6306554.973 6803049.973 4345114.137 6180741.461 5961872.847 6028625.218 6366843.984 4073567.581 4863278.794 4809414.262 4524076.004 6291233.474 7428851.532 7360330.317 5891289.981 5492662.201 6027976.722 7058395.649 4467644.848 4456836.901 3981878.593 4593455 4405659.955 4909391.135 5618391.711 6179466.069 4087937.696 6222107.924 4006656.806 5476231.395 3859057.955 5353476.519 2631969.524 1648116.549 1797321.039 4875564.218 C11036 Bromobenzene M+H Unique NA 156.9661 267.1 2 156.984_199.5 71463305.23 146626745.7 138287624.6 145646371.3 69917151.13 58192304.61 91855722.3 78218111.85 95884985.06 106771860.6 77012249.97 103574598 110182960.7 72767518.14 78602512.84 99645846.05 92864082.27 98540661.32 105319807.3 99085484.78 61855492.91 85482557.12 74804577.22 104098706.3 56167378.16 96448491.85 77757687.83 108446991.9 127629625.4 100806967 65542399.25 101112189.8 79577462.41 109820712.7 116263866 98226175.38 112505776.4 80738006.3 90486846.39 58992771.75 85462835.11 102832601.6 122317665.7 85328012.46 105303091.3 113278998.2 191922010.4 187393340.9 215245974.3 125783612.2 54256200.48 49334316.98 72364262 83257788.11 43650550.38 111003693.1 51488221.09 76093789.65 105475106.9 73345697.92 115864250.1 120086857.2 46194283.82 101780823.3 57530715.14 125067240.4 122372554.2 90668815.51 119334554.6 79849063.19 116512778 118091204.4 106365687.1 110114312 84691199.94 110464619 117699886 89216935.72 138869449.6 124011123.9 126598514.3 88433255.9 123860882.2 89049074.92 124738081.1 147254607.3 121629543 127426357.4 110011185.7 109188451.2 118928652.5 123392957.4 81127863.53 107884500.6 92878234.46 129823377.4 132959673.2 108111471.8 119769300.2 120578436.3 75465388.5 71445232.46 95724760.25 100536267.4 107601844.3 92437939.66 91615073.51 132956413.4 123296562.8 106889371.9 89302605.48 92135571.98 100414163.3 120107585.7 127848659 150016047.3 116519522.4 84248069.12 105991039.1 88622882.87 82078147.39 80136737.43 107651831.2 111794952.9 166524307.2 94861284.8 93792403.7 98992684.02 137532715.2 191772602.7 124450783.2 107611974.7 167447866 116737530.6 122745025.9 93703041.03 125760886.2 100343912.3 113254893.3 105477385.7 68183298.05 80533372.82 126879289.8 147409252.4 135031478.9 124006541.6 114156912.9 124048744.3 95017842.04 101445421.5 108386343.6 124984158.2 118733930.1 117933304.3 114628361.3 109128719.1 111990047.2 118703033.9 113230559.9 107541626.2 113566725.3 116406379.3 88107829.67 85570305.45 84507006.95 97915463.94 126435250.6 95002575.33 103733840.2 111916477.6 143013036.7 102420084.4 101010238.5 92608268.43 72872025.34 162609966.3 36941204.78 93460460.5 169278879.7 119542130.9 101881674.6 124321468.3 98721438.22 101273333.2 139117768.8 109217275.9 101722932.8 156097221.9 155800940.3 127903783.4 111388719.8 - - - - - 156.984 199.5 4 156.984_276 9828640.941 5679487.944 0 0 5967945.104 7055212.36 5008541.356 8875555.36 7587468.965 7709128.773 8526209.16 8087491.162 12244545.33 9910481.775 11149968.09 7958119.87 7174842.193 6778779.255 7365593.074 7438255.102 10579212.51 15195401.31 7047257.072 6316348.593 11370212.74 4773222.329 12076602.09 8247102.852 11429629.44 15641627.1 10813004.39 10272287.25 8975760.722 8232502.596 13586682.31 7411507.505 10330172.31 11446356.84 14210701.03 12410254.55 9288700.864 3904110.267 13954417.24 13074782.85 10713477.53 3794212.899 0 4205303.529 3976829.183 4912118.753 5492371.99 4682138.039 6516841.99 7823219.668 10888858.88 8331837.719 9030148.08 8479160.06 8926416.52 10637865.53 10001421.61 10494288.91 12056013.99 16947910.78 5221207.843 10737320.56 8583076.775 7102353.272 6394405.511 10440486.04 9317026.78 13510554.58 5597855.484 7072180.534 5734622.972 13966843.32 13340364.52 10636251.02 11453066.97 10116839.78 6361617.204 12402384.79 6163404.837 14390945.35 9407883.912 10164565.18 10116107.17 10454322.77 12845224.09 9856214.469 10886753.29 9850881.144 8465245.812 9010440.179 9367776.499 7320532.695 8323194.01 6835696.91 6480074.787 4622385.683 10426787.14 5695569.22 8113820.038 8294615.974 12868387.29 10186771.48 10952420.03 12798761.71 12719714.61 0 11554550.84 3854211.234 12885390.31 10179662.4 15323669.89 16278005.88 13332535.59 12557057.24 9005403.317 12894934.94 7354818.492 5303112.899 12088919.9 3998443.493 14296534.32 11892227.17 11398715.47 11154616.3 6786505.278 14914186.58 14542964.21 5875458.763 12933893.31 11363130.95 6306627.587 12030333.47 13385320.56 11617043.54 13046040.76 12191612.89 9988071.471 10745669.55 8343411.911 8750477.599 9450210.631 5146657.127 4863478.692 6776382.576 10172386.18 7559804.435 7841238.352 9568286.721 9517962.735 12420694.18 9261496.201 9156579.458 6765275.734 5624181.953 9511918.334 5151882.256 9671028.244 6228160.527 6525564.094 4408902.236 7059082.67 8449512.596 13893702.07 9904816.042 6681762.476 14663250.1 15928011.52 14675926.46 11423288.03 12154919.77 9550094.536 6131806.928 12445227.94 12017956.78 10248356.49 13439597.15 12442834.3 13938251.29 8956540.617 12778100.68 11003811.94 9113011.55 11580354.62 6709380.179 6592892.514 6703800.184 9971194.586 - - - - - 156.984 276 4 156.9907_290.2 36211835.57 15462429.59 10942032.43 0 37779395.76 35277492.1 26305492.02 38360006.68 46490966.97 28581872.21 33576372.82 39464098.57 18678852.01 43773788.53 48442490.6 56992351.51 55830415.32 48451935.69 52102362.2 38645998.9 33765984.29 28104521.27 41245219.16 37971572.53 0 35687050.93 42947412.68 44005177.12 65847294.73 69647392.21 75804921.34 43567792.59 36531275.56 36181570.42 26635289.27 31650328.72 36901119.7 21079179.3 47698493.7 31666223.12 29216654.05 62571235.53 60573642.7 49596199.48 55056037.29 39006000.06 10033284.89 10928559.93 14161336.33 5940759.3 10876263.44 5731077.445 24658203.6 27407970.77 32697132.15 50970792.39 61403650.89 51599680.82 45827355.5 41921829.6 19474646.21 50171591.23 56319341.41 46634543.33 33233317.59 41349782.42 46101972.52 28204654.3 30290973.41 47105484.71 32576695.81 45257315.9 24032909 34184173.48 23558712.32 35028034.9 20311936.38 53142306.32 56887126.37 44511280.38 86848418.91 0 90289144.86 45700584.9 36201466.03 44981078.67 32220575.5 37737610.53 37833709.86 38436539.19 37722654.13 35402788.94 24568897.63 0 0 0 12380240.68 0 0 0 34008554.92 32250366.68 48653717.03 32844324.95 19717147.76 28009891.54 36178760.35 45507848.34 31883516.91 0 43477695.26 64252205.81 72312272.33 70112497.72 63295525.17 65199802.99 38997070.01 41479522.47 36514601.8 39827441.22 38213391.58 0 34436236.73 40620688.08 0 33231072.21 40480349.87 61073899.67 50267493.97 0 42393988.85 28924024.79 20713377.94 32692864.78 16591828.93 28398186.76 34849767.03 45356425.43 30537945.4 49416701.38 41561117.19 34848751.87 0 9289832.955 0 4728099.613 6028901.071 0 34775803.2 0 44731874.34 39106891.41 37998054.38 42741252.99 47968327.69 31812142.57 61536354.75 73778356.35 54215215.42 33571580 34195499.41 23141160.29 33355288.41 37916807.61 31628623.57 35743674.46 38815882.67 37593997.28 37441261.09 60091726.5 68518199.44 67588101.34 62208563.67 33958727.29 39039927.02 28972371.25 44020155.62 39882292.75 37202564.43 38529359.15 39527866.08 31168678.54 51915386.93 53866254.84 56290205.66 59271276.09 41903805.75 0 0 23485064.55 24974562.69 C00988 2-Phosphoglycolate;Phosphoglycolic acid M+H Unique InChIKey=ASCFNMCAHFUBCO-UHFFFAOYSA-N 156.9907 290.2 3 156.9944_248.1 919696.6851 865461.4387 1031926.99 901605.1523 941276.0813 333500.0801 618418.429 416971.3345 392794.4323 444171.3131 0 0 573610.6369 553231.1403 901762.1548 505298.1729 619046.9801 313138.1635 342356.3211 0 129948.6649 813615.173 0 1288913.358 387350.4608 361423.5415 0 0 1444345.593 543897.8064 791327.3046 882867.4884 1422410.135 0 327529.1156 0 1062954.936 431423.1403 1273212.293 498950.4564 328637.4642 868090.9944 638570.7384 1397663.778 1134879.676 0 0 910111.2817 0 0 0 1023285.81 0 0 1086487.611 0 609045.0354 528064.3869 0 801200.7901 0 1517886.679 657312.1304 1184993.634 0 0 0 318403.1041 332291.7295 805482.9404 0 512097.1949 0 0 0 0 281751.1974 0 0 0 0 281714.3173 0 471056.8733 0 457344.9909 895220.5724 0 0 647785.0412 0 0 471270.8089 611367.5418 0 0 0 0 0 1450518.489 0 0 981601.4405 151508.7895 505225.9268 669938.7065 1150206.111 743317.0578 0 1484448.29 0 669202.7994 499376.047 376799.3458 0 0 0 313736.4293 712961.0297 0 0 0 0 790271.9709 244762.9995 0 827296.5684 503334.6622 551945.2278 0 0 386244.8709 314912.8285 0 369554.3435 0 0 561992.9341 485549.134 0 0 649448.7613 0 0 0 530160.7073 0 0 0 0 898615.4093 0 0 634962.5021 654803.7619 0 1006586.275 788365.4987 710746.6378 0 221329.0285 388171.1596 0 1101007.273 0 0 0 0 0 540277.4479 0 0 0 0 167505.5356 161229.3966 509706.3537 0 436663.2127 0 721170.8168 0 215451.0538 0 267932.2774 0 0 0 0 1308119.067 0 - - - - - 156.9944 248.1 4 157.0208_167.6 1241132.66 6967436.883 33852721.87 24878718.29 8921062.682 11467424.12 0 4119899.51 4548549.15 6479588.201 8311705.278 6270952.209 7929197.807 5241810.427 3990535.077 5559532.108 4031007.364 3206426.166 6826159.015 4363869.782 6556221.516 6920976.646 3726850.776 4144342.766 13041198.84 14353133.36 3464724.895 6956232.384 5673358.966 5321714.677 4190793.129 4227372.582 9014974.335 5552578.241 7865961.939 5519219.429 4696993.314 4787716.936 3428360.166 3771616.869 3514874.034 6308450.731 9801103.496 8651398.01 16451707.32 15894852.53 41068196.95 38489835.09 6926548.696 4650859.87 30162069.17 30365995.76 3999154.857 4080655.678 5588785.505 3312809.464 4430769.803 3219042.19 4943724.326 4428772.07 3401639.265 2807272.748 10382315.02 5162219.205 7390430.989 2826236.782 4920047.996 7078246.063 3992281.887 4870776.245 4531573.554 4980709.822 3625902.449 3482047.585 5132678.955 12447070.57 5126696.506 3809920.172 5174057.653 6320541.837 5225273.388 3715342.151 15467931.62 9397089.342 10400197.87 6822760.314 8947553.641 5484539.611 4136255.563 7778477.142 4846251.826 9170557.988 19682061.49 19508865.81 36439181.46 35103600.64 4335854.017 0 29623590.16 29753227.82 1167284.386 656098.6124 20520165.02 0 5872855.785 3435700.016 4050262.395 3042390.983 6807794.504 3904589.12 9511244.659 1960954.318 15422112.54 10540993.72 2281626.322 1580635.244 2874302.146 8996597.614 6465561.128 8466536.736 891126.7591 577779.7935 4091498.239 5711832.87 13268284.81 15908031.55 1999356.765 6363039.649 14326637.74 16564747.68 14514886.48 5615451.201 11683699.15 3311886.588 10102158.69 4518407.89 1885151.68 4323578.191 17241346.33 5237274.628 18176745.18 16652977.54 30710646.29 27916590.21 1198224.272 481195.9318 28691716.77 29678896.14 0 0 16601548.69 0 155202.1283 614890.5605 4811948.561 7329808.46 6016650.267 12860072.63 3619430.614 5511008.275 14870078.12 9337053.694 17586473.19 10479900.83 6652729.132 10673144.17 8436261.267 207426.5617 0 11761743.65 12264565.17 5740283.675 735395.9047 11782501.67 13828278.64 17510730.8 11193403.77 5132805.338 12463990.87 12585519.67 4200307.299 12234444.51 7226259.498 7018959.548 8395246.985 13637526.74 13401831.91 32194387.99 30224381.71 1265883.501 313261.3153 C00603;C02766 (-)-Ureidoglycolate;(S)-Ureidoglycolate;Ureidoglycolic acid;Ureidoglycolate M+Na;M+Na Multiple InChIKey=NWZYYCVIOKVTII-SFOWXEAESA-N;NA 157.0208 167.6 4;4 157.0208_283 544490.0707 571428.4133 0 999416.4103 924584.7162 737145.6469 447135.2137 559130.6415 566912.5867 733324.0474 794120.1683 391394.1429 698530.2911 608922.6308 584372.0123 553391.6648 597260.2617 580952.9999 431126.0451 687667.8841 818197.4615 680154.744 527588.1117 374762.6024 1174061.92 864737.9762 527493.0495 1149574.842 591481.0759 851399.7326 712355.0149 692674.6585 744295.4161 872616.9692 1031526.211 554653.5348 529697.1025 576399.6945 657524.9775 417042.9408 616287.593 684738.5785 409671.2771 723853.8175 955296.5067 1402158.817 722023.8082 1491017.894 672474.0661 310571.3348 801314.6028 789518.9574 578385.9888 619766.2268 982603.4612 210784.4813 595218.0434 461809.5624 607650.4956 396849.3899 482003.5694 744136.5953 843277.8093 995269.984 894477.2366 431704.252 654979.0298 673920.8747 753609.2001 707135.7703 512698.9986 844096.3204 359160.8641 463086.1201 400117.5458 1015256.84 478621.4276 490858.7158 576701.8579 963765.5075 851961.7665 513812.3588 866784.9778 683170.1346 1153655.042 964428.8128 837243.2876 622741.2161 560647.0945 818513.8518 674838.2297 913051.0459 484582.3422 1153127.594 1305032.913 1007655.959 490571.4377 65853.89225 739250.2421 689122.1336 486120.1574 434700.5161 792864.7856 715328.1246 577576.0742 615041.285 557501.2431 767220.3486 793113.4916 767182.2771 633368.5535 850117.2225 844761.1478 1000180.837 815241.6985 603294.9989 774593.3829 759594.884 253344.6463 579328.6027 428581.7708 486582.3945 696443.0265 768117.0969 764723.7714 1218551.268 609258.5617 892172.1129 803924.544 808111.5766 986838.8606 344407.8478 833969.1311 695429.9947 581521.0221 521888.2915 474814.176 838560.0522 925131.6494 699333.5605 1122607.057 1167943.955 1231106.572 864328.6354 308919.8699 227683.6369 942206.6995 836993.3504 460538.9854 480740.0808 1029147.892 561347.5688 419752.3171 533540.7181 974409.3504 179211.2146 611304.1081 547537.7628 373913.9958 544291.9464 931135.4758 782933.4204 1047654.183 735433.3983 1083786.779 449477.7615 650705.6234 524075.6787 336231.7667 1005799.599 1071668.328 501701.5104 534592.7723 1033940.583 1023672.796 982231.9991 678547.9908 757170.3342 735498.5698 808118.9286 694995.001 887787.4642 799200.0884 804890.0084 315692.4001 1044632.846 963301.9203 1057771.972 1032193.711 494152.6509 452922.8855 C00603;C02766 (-)-Ureidoglycolate;(S)-Ureidoglycolate;Ureidoglycolic acid;Ureidoglycolate M+Na;M+Na Multiple InChIKey=NWZYYCVIOKVTII-SFOWXEAESA-N;NA 157.0208 283 4;4 157.0285_251.8 2113742.405 6155082.977 5029802.144 2432817.278 482369.4118 1578202.583 3271203.91 1603505.854 1804498.345 734479.4178 512283.6564 575848.8819 706510.013 635152.6346 1479449.191 1190185.05 1314137.037 810157.7792 617074.3285 1020256.494 1452976.071 443440.4385 944302.6798 781002.435 803609.1376 780584.3129 361852.1524 1210384.013 1320257.089 988874.6542 905377.7772 1197751.762 572339.1372 1611924.511 521133.8112 634754.2846 843062.2658 581071.2409 1068872.642 748453.265 1407238.511 672055.3536 724491.0093 1062141.593 713887.5328 868013.5151 4636689.22 543805.6455 730407.137 1305543.934 1243076.602 2696161.554 749333.6869 3068156.675 0 1934593.461 1409131.618 1761308.292 2029291.516 652690.0187 1297058.546 1371694.81 1450115.892 2740821.098 2487761.761 4293996.194 1719034.265 2058169.334 1867610.992 1097623.983 282408.2939 995977.0624 2065731.268 3606358.296 1102375.046 1092416.755 0 3759018.53 2344835.017 0 0 2467445.785 2331506.134 0 0 730870.6088 1285546.902 0 1464388.767 0 1723303.205 1075291.643 0 701606.8056 2802705.317 1995469.498 1181175.266 0 595639.9203 1430620.196 763541.0022 1244030.163 988659.5772 1655000.334 1880079.624 2584793.493 1416602.415 3046976.586 1079928.873 2163206.224 1168046.858 1359048.726 2753904.997 803259.1857 3565566.144 174688.038 134228.286 1257343.098 566289.1782 1116674.52 0 1137788.3 2597781.902 0 1305878.973 206439.9819 839184.9791 575235.8255 3735957.814 2542389.436 1148702.879 1771853.317 39600.15438 957673.1142 1150908.512 1200200.473 0 1492643.793 1080244.858 1122844.768 419129.8112 1895193.389 3053984.622 3309298.274 3960976.755 1702635.951 795575.8216 1625424.628 1832548.978 948236.2655 530539.3871 1142818.407 1229819.456 1598345.903 508690.4092 0 1605681.482 1097219.861 232410.0654 1047435.268 425190.6447 1095310.524 297683.0319 338044.0213 2344113.897 1295376.699 69494.43135 1968288.734 1766259.49 2013643.614 1134245.133 1513489.11 4254641.939 1381516.172 2090671.875 1127170.714 630142.624 408573.2882 1793946.753 2604473.205 137663.58 420128.0271 2948908.328 268022.0782 1635589.225 2318152.909 643662.3059 4218179.596 2441143.965 895196.24 1093619.236 C01752;C01938;C03830;C03840;C04033;C06203;C06204;C10290;C10368;C12277;C16913;C18077;C18079;C20462 Scopoletin;Naphthazarin;58-Dihydroxy-14-naphthoquinone;34-Dehydro-6-hydroxymellein;Juglone;5-Hydroxy-14-naphthoquinone;1368-Naphthalenetetrol;1368-Tetrahydroxynaphthalene;trans-o-Hydroxybenzylidenepyruvate;(3E)-4-(2-Hydroxyphenyl)-2-oxobut-3-enoate;2-Hydroxychromene-2-carboxylate;2-Hydroxy-2H-chromene-2-carboxylate;Acamelin;Lawsone;Calcium hydroxide;Anemonin;Pulsatilla camphor;Methylenedioxycinnamic acid;MDCA;Isoscopoletin;57-Dihydroxy-2-methyl-4H-chromen-4-one M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-H2O;M+2ACN+H;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple InChIKey=RODXRVNMMDRFIK-UHFFFAOYSA-N;NA;NA;InChIKey=KQPYUDDGWXQXHS-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 157.0285 251.8 4;4;4;4;4;4;4;4;4;4;4;4;4;4 157.0452_100.6 6352753.883 31926725.24 18950428.9 19268779.15 1574817.928 1593447.104 3511008.78 722743.9316 799618.8184 939936.1093 813592.9317 204846.0753 733371.2571 753252.8067 465998.9885 1664053.546 1439017.591 170501.2773 980847.2961 706990.9638 1058560.23 1555796.27 633416.0064 0 2075284.96 2386606.69 562800.1694 906288.0791 846828.5147 1088388.662 996535.085 1107823.002 921698.2414 426622.3823 1034983.098 1659881.864 764449.0086 942057.2996 737181.6956 977942.3152 667450.4121 1639923.274 1758481.159 1493861.318 2793916.568 1755199.668 13560742.7 14398894.25 28239846.8 31464287.24 18915779.1 19805420.29 523907.4235 949598.7136 1103808.085 1067684.917 888032.1001 1003226.735 1024710.175 655719.6445 3927207.963 2598849.486 1187749.694 498728.2284 1268556.388 7589654.443 991515.3815 1259564.009 1161094.877 1289854.727 687686.6291 1418792.532 676163.9496 675960.2677 954703.2685 1095252.015 1252114.968 813285.4794 1025474.161 1536439.926 859477.3237 769700.4064 1638625.003 893616.9155 981412.0434 1842301.924 1584668.232 1290397.164 1055359.659 2119366.514 959744.5747 1327541.958 2356960.049 2326182.281 10233814.94 9539692.318 27929690.12 33864533.39 11767663.56 10792018.88 393652.6045 413611.8083 586740.3357 427664.5549 2268873.742 727345.4559 1574726.071 610536.4445 1823469.509 898362.7966 1593324.442 1098113.42 3453550.681 1266060.581 1033243.434 822907.4068 1181336.647 721974.1631 1509462.197 1937278.511 382632.6128 295798.4279 1166620.091 715622.8269 1573862.51 2679447.841 1234789.01 1945118.391 2783251.045 1417523.366 3168844.563 1335382.162 2313271.346 986351.047 3137621.643 1321795.346 1334522.344 1962773.206 2350810.049 2737071.119 2981693.696 2796893.062 10863277.63 9702857.115 33677880.73 29106833.21 15190705.5 11561227.8 0 0 1378126.252 0 0 0 1253666.243 2319179.008 1425566.94 1393538.884 370864.2305 1165095.973 2366462.483 3149775.228 2153214.32 1681248.003 767676.9682 1963533.938 550269.0814 0 0 3133107.548 3204050.918 1444923.184 0 1674996.683 3469214.362 3303348.43 2651673.908 792029.043 2945663.355 1881288.502 2356527.063 1740066.928 1305585.952 941651.9916 1623649.583 1785850.901 1649577.774 11785384.78 8537335.968 34260255.06 5763490.33 - - - - - 157.0452 100.6 4 157.0514_117 0 1049266.682 107298.9788 0 1682064.75 1766670.131 331356.7425 1153819.911 1711843.845 2206437.89 2011501.25 1951647.607 1374790.052 1146678.035 1280763.329 1961640.693 1889131.523 1018166.724 1671352.583 1223412.1 1286065.423 2550615.952 1033984.708 907971.4101 1461815.245 1380470.46 979955.7042 1586644.402 1822174.845 2017010.757 716854.94 959425.7547 326695.7883 883803.8449 1879663.831 1591268.198 1805857.104 618415.8469 610155.0824 1412695.78 805351.1821 1422660.9 2371802.847 1681241.315 1778401.235 1008568.266 325076.6246 155135.3872 374874 0 1392391.502 0 1369164.148 294380.1318 2141961.74 1095623.298 616319.7336 1589439.744 986143.0092 1437556.772 311743.966 882718.6688 2237991.277 1223578.095 1161399.837 876810.9654 836655.7908 1159535.439 1259423.704 1172777.485 1365692.311 1410104.148 389531.2459 537490.6702 868362.1707 1277757.524 1401699.536 796327.9544 1575223.352 1240537.598 1234211.321 1642168.409 2317713.879 1620910.676 1528184.965 2675667.682 1852293.011 907458.7026 836204.6613 1230874.94 1367318.935 1007068.208 1679817.955 1558017.646 638020.4569 1445741.052 247448.4226 219813.9594 262475.8269 276114.3083 455220.8622 464187.5889 2182820.745 878512.8493 1550268.08 1041990.526 1461293.141 1700078.607 1740455.595 1350581.037 1273853.877 1349507.245 2398918.508 1363487.211 739247.558 1241082.361 1321355.803 1668872.728 1173080.49 1347937.317 362439.4817 363929.0606 1210051.612 1468274.152 1683903.082 2174529.185 846497.239 1787244.91 2336623.374 2339276.065 2137847.475 1562665.245 2024104.338 1318338.421 1940231.958 703827.2517 924781.8457 923782.1624 1592332.399 569098.1748 1206408.599 1067319.218 0 200779.9962 366843.0811 524709.2146 0 473193.8723 429156.7823 468023.7154 1490353.149 745347.562 788245.7796 795888.159 1561770.619 1311942.956 1405241.805 1747940.763 735103.3083 1632451.727 1805257.43 1703643.485 1547356.884 1893801.303 3110702.901 1378306.956 1463751.563 490039.1665 413395.5533 1528633.703 1869232.892 1412131.615 647532.7072 1538335.482 1911966.393 1553466.427 1958202.258 1386584.039 1775011.305 1489471.517 1633376.969 1603355.524 1028709.643 1020886.635 1399675.032 1456392.502 942076.9539 474167.1442 596468.7886 608558.222 435710.0873 C00296;C00493;C01295;C04236;C12113;C16588;C18307;C18312 Quinate;Quinic acid;Kinic acid;Chinic acid;L-Quinic acid;L-Quinate;(-)-Quinic acid;Shikimate;Shikimic acid;345-Trihydroxy-1-cyclohexenecarboxylic acid;2D-5-O-Methyl-23546-pentahydroxycyclohexanone;5D-5-O-Methyl-23546-pentahydroxycyclohexanone;D-5-O-Methyl-23546-pentahydroxycyclohexanone;(2S)-2-Isopropyl-3-oxosuccinate;3-Carboxy-4-methyl-2-oxopentanoate;2-Oxo-4-methyl-3-carboxypentanoate;Valiolone;2-Oxopimelate;alpha-Ketopimelate;2-Oxoheptanedionic acid;2-Methyl-3-oxoadipate;4-Methyl-3-oxoadipate M+H-2H2O;M+H-H2O;M+H-2H2O;M+H-H2O;M+H-2H2O;M+H-H2O;M+H-H2O;M+H-H2O Multiple NA;InChIKey=JXOHGGNKMLTUBP-HSUXUTPPSA-N;NA;InChIKey=HIIZAGQWABAMRR-BYPYZUCNSA-N;NA;NA;NA;NA 157.0514 117 4;4;4;4;4;4;4;4 157.0716_51.7 815928.4726 0 0 449197.6056 2030283.902 2109241.452 776496.6121 679746.7365 904951.4607 857073.5993 1073956.472 549575.2792 780120.5901 1130865.987 770063.0304 972058.9198 1037829.859 847705.0706 758856.3696 836545.4434 1108199.83 1243630.221 1288855.815 881176.5509 1865593.332 1953368.138 815495.1424 922504.3209 1090044.843 1995611.751 847725.1255 916770.5139 981695.5642 796981.5544 768835.1419 697279.303 1102008.34 919449.5216 835437.1684 823072.8114 733433.3722 1058191.368 1164540.882 1052969.44 1639042.777 1714378.498 1693755.081 612346.69 0 464648.4139 2168568.932 2515429.133 1822786.237 1817948.304 1088529.986 846670.8759 921469.6438 767775.8799 857352.9837 832456.4686 748985.3629 775682.8861 1043052.79 835176.1843 854769.9896 727093.6263 658058.8587 952000.4092 483188.7263 764819.1283 784870.7382 793153.8258 1455725.31 1569730.667 729173.8874 798797.3716 758730.1719 697962.9994 749870.3744 713624.4102 583599.7648 682437.9229 1094913.3 650793.6311 807010.7428 583057.5258 647424.3905 753105.9918 1020185.411 1134485.126 951711.086 1128166.493 1946503.094 1833241.767 2008369.463 1798821.599 2847388.22 1474261.296 752990.3202 774095.4013 1686324.862 1605287.771 559961.5878 614244.1164 915310.3135 652051.8332 660693.0041 654260.8959 707906.5319 704501.6237 473126.5136 821480.0277 805412.901 941637.8218 901092.0662 965847.1202 718674.6751 913531.9949 857393.208 783266.4705 1523944.916 1541533.943 1141361.536 1090961.701 761779.0694 1192166.751 757748.7982 1007954.439 1077877.039 760309.7429 1012701.387 1012212.534 980377.1266 1152636.519 1087707.599 718761.8385 1007968.735 1592493.654 1254488.608 1797972 2016777.589 1848888.36 628809.1726 931192.9673 3266329.086 264999.9825 2589633.018 338127.68 1230992.176 1219667.174 996739.5901 769184.185 796872.079 761884.202 1123074.926 1070557.696 857167.5828 827104.6407 948257.0708 816887.5722 1207838.16 1179132.175 844241.0731 817069.494 530215.4268 1246752.266 963365.1503 1096948.279 1148847.423 1137573.12 1294817.633 1155116.267 1056089.324 961536.613 1337398.506 857825.558 1378838.641 1002861.928 695927.3156 1091581.587 1239255.822 1027194.335 916315.2647 745626.4367 1073925.112 1410455.746 1362511.164 2478348.724 976587.2827 1544050.99 973557.9874 C06558;C11345 N-Ethylammelide;24-Dihydroxy-6-(N-ethyl)amino-135-triazine;124-Triazole-3-alanine;Triazolealanine M+H;M+H Multiple NA;NA 157.0716 51.7 3;3 157.0738_94.4 11765440.98 27937992.17 16982206.19 16957177.36 4640059.027 4413199.232 782442.0192 1592429.12 3416089.291 4809518.73 4459592.289 21490413.62 14001315.04 3061744.132 2694138.476 5058090.596 4900186.953 1772585.604 1919541.526 1655641.895 2928488.233 3361698.96 4303440.881 4998553.496 4337540.049 4354340.647 4452699.151 2507198.789 6741690.374 2056945.431 6482976.402 1856724.824 5288532.207 7227355.391 2179042.428 10222676.36 6097016.709 5448106.828 1869923.184 3401283.611 3615535.787 6363048.787 3811290.096 2293602.968 4105134.588 4232916.735 13614771.99 13375775.82 22202285.55 25982030.05 18241164.84 15386748.65 2956955.974 3001762.773 5519379.027 2590242.057 4277769.423 2491106.143 2839157.838 9116512.92 2903658.969 3054369.94 2469832.771 3086818.326 3490788.321 2744298.564 2206706.955 5418285.192 6287308.881 7293266.199 3571419.034 4345254.85 2870619.545 2880170.53 3980774.525 4323003.18 3642871.028 3158470.567 2639082.464 3545232.997 4077558.199 2716936.185 3829765.829 6312216.691 3168038.313 24321407.67 4423985.864 3751354.593 2688064.456 5460532.888 2888833.196 5124158.149 5392058.576 5285838.154 14806646.03 15221353.05 21789101.5 22194931.77 15945006.08 12631803.52 1364558.535 1431006.833 3154380.776 1924261.6 18572305.86 2034446.791 3479026.129 1616402.323 2408732.92 7619683.321 5899571.551 500626.8398 4935590.161 3863684.631 4654937.585 1875873.443 3412738.185 2996236.341 4817287.8 3874292.905 1207649.173 1168721.462 6145189.284 3762764.438 4657071.912 8622144.989 2383075.665 2764286.295 16424421.11 16782972.48 4184330.375 7086866.736 5382723.183 1763000.238 15929478.96 2038552.166 4853686.389 3199458.02 2225579.96 1471888.046 3688475.326 3753243.554 13524403.15 13188869.26 21710320.56 19244684.32 14579643.58 14417154.68 1326502.465 1394015.439 1601182.041 986009.0223 2013562.566 1004254.565 3464672.533 4713168.131 3032158.071 13056092.51 5053820.055 6685021.613 2973513.85 5135325.892 2146837.62 1711220.032 2890010.691 7323854.909 3468434.588 1259388.152 1205854.201 3265018.88 3036727.715 4791865.484 2150668.426 6821994.437 9158331.55 6556242.543 4971555.736 3966553.987 6935217.697 5514770.69 9454261.134 5044986.123 3505745.317 2057534.459 5838319.036 3584012.313 3749707.47 14529684.63 14230409.51 20904543.48 27565428.34 C00135 L-Histidine;(S)-alpha-Amino-1H-imidazole-4-propionic acid M_[+2] Unique InChIKey=HNDVDQJCIGZPNO-YFKPBYRVSA-N 157.0738 94.4 1 157.0802_94.5 73330733.22 115012827.2 78196365.57 93784689.29 30246400.35 30444694.93 6654016.883 11443615.8 24010810.55 32605428.88 30315659.17 106600691 98580093.59 21166196.13 18272773.1 35167751.64 32998933.94 12834705.71 13763730.9 10010448.51 20055779.97 24257725.12 28396174.56 34031624.69 30173826.52 30171543.7 30687366.86 18080414.7 45289067.37 15471265.37 43144276.71 13961678.9 36963123.62 46146381.64 16897236.95 76192285.05 35904763.68 35155577.18 13377815.3 23692971.42 25258997.8 43873392.52 26087727.39 16330409.98 28704891.96 30034985.65 90042969.16 94604256.22 147223498.4 128731654.8 95003587.78 106598271.2 20553094.69 20792245.36 37019744.63 18443880.53 29036674.2 17890523.19 20526679.57 51872756.54 21627801.98 22596974.55 17550607.14 22771892.78 24489706.8 20151706.06 15810257.76 37019830.71 43178213.48 48087762.08 24810212.82 29681492.54 18975851.24 17394271.06 27406692 29350309.43 25410774.77 21556408.07 18305956.7 24622715.25 27926802.64 19260579.64 26300302.7 43925241.56 22670698.83 138762402 30327104.04 25191689.39 18858337.91 36493247.21 20271876.95 35388404.14 37300387.78 35540057.84 78629608.87 87252460.58 124512784.4 128932015.6 87041922.9 91037169.16 11478560.75 11144712.57 23462253.62 14920832.21 80694478.34 16443715.82 24347510.59 13804870.31 18017755.85 48578602.4 39692933.69 6994689.377 33867261.34 27945025.33 31826530.37 15235488.38 25154224.59 21884637.52 34079970.95 27597100.56 10696790.99 10720353.23 40036441.91 27211710.05 32977904.69 49187343.78 18163132.36 21081792.88 104335070.6 96685957.78 30280295.62 40511299.87 37285457.89 14499615.38 100684534 15953805.3 35035197.4 24029559.82 18504012.49 14577945.94 26759004.78 25046902.12 68520387.64 69640027.9 114680656.5 117999083.2 81153747.84 91214106.01 9559945.718 9893366.947 12488738.36 8956994.416 14855702.58 8994352.788 24480736.02 31866006.23 23104098.06 66613288.06 35528971.32 46502506.52 21654950.84 36206847.73 17945707.24 16711142.72 26040269.57 49580172.35 24962657.05 9752779.178 9515358.614 23015554.62 20836768.56 33831160.8 15826070.38 41106912.26 47695370.79 43018837.11 33385453.9 28147824.99 47591948.58 37491884.25 52148894.98 35671729.81 24982477.63 16372378.52 36849904.62 24699831.3 25476052.44 91491330.13 87174414.27 110852438.2 140031737.5 C00135 L-Histidine;(S)-alpha-Amino-1H-imidazole-4-propionic acid M_[+2] Unique InChIKey=HNDVDQJCIGZPNO-YFKPBYRVSA-N 157.0802 94.5 1 157.0836_202.2 48781884.34 20201534.66 16642470.74 14313391.11 19228587.84 18883688.57 22094181.59 14583985.58 18904970.52 20956211.03 17327119.5 20851918.01 18231634.65 24233206.61 21840849.35 23001075.74 18691968.18 22776348.47 21057643.18 20637888.48 34929329.57 19726339.75 19068833.81 21307907.19 14584670.55 16822988.06 22893620.15 25072006.51 0 35744973.06 18750230.88 24399995.8 23902483.23 28518948.27 66535963.05 21056106.4 0 0 22058424.45 22141646.34 48441293.7 0 44345110.92 0 8146709.592 0 44002031.22 32748058.88 46009696.63 24699871.46 21270101.55 21138731.57 0 28672537.39 35173922.81 32643837.86 30890585.79 34154545.41 31883903.31 31204604.19 30437426.56 28487633.11 0 36792068.39 32841471.38 28943477.61 27453575.98 29407775.48 34210494.83 33608473.16 33967896.93 31224962.76 31821682.75 29360208.54 28513082.29 35439416.85 39635152.75 32880582.67 33139190.79 35936506.49 38512452.8 38261277.7 36906053.37 32895204.25 0 0 32846542.45 31201374.79 34693527.02 34301070.2 31856047.42 31794885.61 33273145.37 0 26894021.77 24592772.87 28749246.61 29391398.73 29052014.23 31664367.15 39735399.68 42355738.49 27550824.77 25710489.11 14393086.21 37001564.19 36630008.66 19787900.9 28554272.49 42956466.46 27075106.23 28324446.08 25799785.6 17211834.92 34757692.52 13772240.2 12580494.51 24536999.59 26503863.21 16004799.67 34434993.39 34492906.09 34571974.53 34331313.07 8268635.912 17044590.03 14016647.57 16447177.54 0 6921625.347 13933634.49 28339470.15 12555234.47 47040634.73 32283346.28 16308877.92 28348127.15 18385307.03 22058185.9 16067319.7 16393240.36 32793342.63 39939360.64 37810407.32 39907530.84 31091307.19 41141026.85 39046753.58 43775747.12 42962758.71 5047808.019 42914322.18 42721136.64 42359743.25 17487367.98 8776421.175 23082561.54 18005380.71 35540276.59 11939999.91 25272598.68 11753119.81 23587183.72 19998048.84 14636133.7 22210562.96 28154670.22 42573558.52 43141353.4 22731108.29 35832534.67 19343151.73 32467407.34 44485888.07 25214552.07 5479012.805 35797119.52 34852047.34 16259582.91 12024268.18 17750635.48 15298026.46 4937182.188 21605566.02 8787657.166 4872329.359 7822972.619 31848587.44 27684913.45 23540144.55 27437183.57 C18091 Ethylnitronate M+2ACN+H Multiple NA 157.0836 202.2 4 157.0836_35 21940010.3 16538914.79 4688786.552 3414610.759 16461198.31 7229714.038 5783097.961 3558882.017 12023475.56 4591665.067 13999648.5 4538393.532 13899810.32 7900622.985 9433294.314 5740506.244 7192689.017 6293344.795 5100440.162 6123651.898 10220116.54 14167345.29 4212240.358 2208998.252 6804375.988 7569403.802 4443213.149 10742603.14 8272037.956 7283441.904 8401894.542 12839834.31 5227927.883 15469199.44 3380719.417 15289123.81 6292556.676 6801259.851 1300490.807 683246.8274 2961203.669 5399003.682 5772351.987 4792204.212 3831058.484 4484287.77 5552229.918 4081053.619 4519081.251 2278087.007 6159309.469 12228418.49 10379746.06 5052796.449 6071958.486 7641676.185 5980136.479 7406842.307 8726341.172 8021178.346 559350.6217 4851389.36 5513092.521 19291306.82 7164341.569 1210241.108 13014694.33 911975.8053 943011.969 6684382.348 3482350.187 1403479.894 12893283.2 12966578.47 5967054.607 7113514.778 9885550.802 1385409.016 1322937.713 5829713.511 8622374.421 6960080.333 4298762.174 13279664.36 5849190.284 6610149.141 6708616.165 11915796.13 5390067.74 12344224.61 6613612.843 7279318.666 5663516.698 20426147.49 8343752.903 6953626.938 10387352.41 2895848.419 8916395.553 5064215.46 2945459.212 8277783.539 15615140.32 5797950.087 11530451.05 6992738.873 5035335.681 9252832.363 502391.1255 6726015.396 2217198.768 495898.5814 12849737.8 3376346.61 5489665.467 8693881.519 8144571.034 6107767.973 11203924.16 4670923.134 10319061.38 10700509.18 4022238.638 6215913.216 9119181.729 10060878.25 0 8800192.024 15705012.13 5530520.984 4016528.683 10830762.53 5732824.916 9616804.152 19794273.04 7397804.015 3379632.396 10922666.93 10660785.78 6385242.714 14928461.66 8053382.956 4643340.662 10818630.8 9027796.548 4076063.269 4462204.851 6178698.856 2476490.19 4671653.089 6595380.572 6990984.375 6840487.532 885671.1405 2094444.338 5584370.041 3155599.922 1024330.934 11564203.91 10679603.08 3034939.706 5784820.638 4112044.855 1593758.61 2312802.377 14092910.04 5975824.63 14066150.58 13029047.79 6021930.954 4153984.397 14108696.42 10970554.01 10467198.7 8832518.539 13755622.45 2884612.298 7323367.714 17506983.76 8665022.725 11527843.63 15317717.52 5215599.486 7468067.838 9770270.538 5742839.714 8983254.309 6381726.12 7130312.93 7014391.438 3897590.075 C18091 Ethylnitronate M+2ACN+H Multiple NA 157.0836 35 4 157.0857_254.8 1192865.736 1085331.494 736960.7334 440392.918 988329.4093 1246568.013 496082.234 337163.5947 460681.8553 543991.0629 1021127.547 1152338.587 477139.7704 334134.3098 1402920.143 1354126.742 528459.5747 919442.2265 529985.3368 660946.4976 794709.5533 918700.8351 491491.2044 911716.9628 785268.6194 505540.9093 756234.9115 768472.9926 676893.2849 733978.6757 390816.0208 308023.4383 669194.6334 419400.0712 453738.2136 618172.4352 727007.5473 0 391867.3873 494574.9629 656546.6256 694385.0751 776526.3476 762108.5707 670233.0062 633705.6726 84782.15865 490453.7062 472063.3507 1228778.204 702576.8151 993076.0929 804340.6407 848984.7686 966785.9899 711774.8103 914519.5419 563503.652 792040.1458 932923.073 786686.5881 303342.1852 838271.7516 726784.05 1347594.467 921014.038 449075.0836 906465.7635 996414.321 820663.9266 747860.5897 522660.6846 805294.0455 411136.9188 794892.8194 528147.3518 524931.7419 578362.4059 479341.0942 666576.9339 555263.9794 863741.2315 721986.5357 537455.1788 532255.5493 490718.675 409027.1666 736455.1412 626036.9052 416583.5876 422372.8658 573154.4161 355183.4042 507498.3362 875994.1873 416711.4514 594612.2521 404170.8526 699187.9284 782070.4847 477858.9038 540008.0868 560469.373 703172.4545 534512.0132 1380643.755 790506.0324 875202.3608 504752.2261 1050353.416 647774.0867 349161.3019 1693918.679 564049.8009 528809.2213 686674.8952 768845.6106 457374.2716 576652.3979 859479.0399 543281.6209 568431.209 331124.1798 336972.9903 918460.3824 783581.1833 764584.7527 606341.7225 596770.7101 809482.5127 688498.8547 751367.9436 1256235.875 311636.2097 359416.9889 443661.2538 690963.7682 627961.8194 490202.5724 431296.3615 608294.2973 519614.9285 595670.9011 704858.0359 256774.3755 1168262.164 733674.6829 304586.9428 453324.9327 462681.2105 770427.5537 642162.6636 389430.75 366182.6995 912616.4627 553553.2356 1075759.475 778429.4979 1037401.02 434752.5578 768481.147 770591.0232 1182879.025 686327.1969 734482.6253 470552.379 346671.6066 501505.8893 234233.2515 724336.3196 609389.0435 624717.1086 437256.1045 574588.4017 362205.688 885389.1614 373547.1126 565131.8029 1038161.489 487810.7278 731023.7898 738508.4537 827159.9807 559320.7979 563022.8223 534215.913 1028153.573 905829.1194 646347.035 868760.5061 357460.3698 C08278;C11913;C14570;C16658;C18091;C19402 Suberic acid;Cork acid;18-Octanedioic acid;Octanedioic acid;16-Hexanedicarboxylic acid;D-Mycinose;6-Deoxy-23-di-O-methyl-D-allo-hexose;Dimethyl adipate;Dimethyl hexanedioate;2-Propylglutaric acid;2-PGA;Ethylnitronate;Dimethoxane M+H-H2O;M+H-2H2O;M+H-H2O;M+H-H2O;M+2ACN+H;M+H-H2O Multiple InChIKey=TYFQFVWCELRYAO-UHFFFAOYSA-N;NA;InChIKey=UDSFAEKRVUSQDD-UHFFFAOYSA-N;InChIKey=IFNXFIJXYVEYLF-UHFFFAOYNA-N;NA;NA 157.0857 254.8 4;4;4;4;4;4 157.0858_11.1 377834.2989 223063.0705 196606.1415 229703.9613 330059.6139 284834.9786 181716.663 189925.8496 234639.0343 242582.1269 282378.3565 249831.0611 237894.8117 258846.6065 250065.7215 290572.5904 0 282848.114 251391.1711 179320.7253 200185.4229 247508.4683 208037.7073 198243.3075 261713.6115 208742.7801 193285.5324 205909.6098 153651.0548 213099.3878 237420.6884 191771.6997 140943.4819 174349.198 129183.0641 133609.3059 124208.4808 0 238433.7667 194951.9491 213690.5138 240173.0918 228176.1581 260483.3358 241772.0572 217956.5317 214428.9848 179013.5929 200150.9332 256318.7854 198102.7375 214441.6704 253582.4413 180210.8729 186881.7068 267114.2155 308799.5606 257861.2613 280571.8481 229082.0026 225314.0936 138115.6108 216581.5557 207965.9333 361209.2835 253442.7131 235528.5109 280404.5545 252048.2826 234746.2231 252494.0821 192762.6485 268794.7561 238498.4483 190352.5745 238060.7283 276989.2929 260933.3808 253854.7687 152675.3854 252075.848 196870.3727 221349.4244 191792.6306 134522.8373 228447.0472 206567.7006 158679.421 184726.3753 190444.3009 240674.6914 188341.724 203637.2103 257940.1554 203021.2656 182437.0189 187895.9244 196838.6656 231920.2372 233927.727 196287.9163 142907.4466 200083.6777 274128.2729 170262.0957 199872.779 169372.3276 233392.7846 247374.914 257553.3784 259075.8428 219034.1989 277244.957 261478.5078 245717.2582 269203.5584 234720.9892 261425.6791 222460.9916 287676.1256 298478.1348 207890.2592 176330.5303 209601.9916 192744.2349 265604.5525 255228.0845 250481.4068 266510.9595 324657.2417 203427.2756 224047.5159 220055.4147 111341.8941 157856.0912 118909.7066 173727.5739 169689.0917 116187.9896 168072.8252 269176.5201 130100.6513 141088.1849 175009.1894 225700.804 0 179571.1394 175252.893 283523.9402 197397.5548 242276.101 182959.2253 183705.891 130413.9908 206289.3548 284535.2009 241218.1736 234592.4223 306305.8503 215424.6819 169670.5706 187726.0148 222868.2314 207915.4367 247235.8999 243354.8697 232858.9619 262138.4035 190317.597 196597.1999 301694.4651 280773.3291 217819.63 180211.7858 170976.7824 171870.244 225087.6135 161521.1321 235588.2785 237133.2602 176020.8531 189116.4983 287742.5104 291488.9777 254043.3338 251961.9128 241518.5616 214008.3732 227039.682 222066.7439 180176.2195 C08278;C11913;C14570;C16658;C18091;C19402 Suberic acid;Cork acid;18-Octanedioic acid;Octanedioic acid;16-Hexanedicarboxylic acid;D-Mycinose;6-Deoxy-23-di-O-methyl-D-allo-hexose;Dimethyl adipate;Dimethyl hexanedioate;2-Propylglutaric acid;2-PGA;Ethylnitronate;Dimethoxane M+H-H2O;M+H-2H2O;M+H-H2O;M+H-H2O;M+2ACN+H;M+H-H2O Multiple InChIKey=TYFQFVWCELRYAO-UHFFFAOYSA-N;NA;InChIKey=UDSFAEKRVUSQDD-UHFFFAOYSA-N;InChIKey=IFNXFIJXYVEYLF-UHFFFAOYNA-N;NA;NA 157.0858 11.1 4;4;4;4;4;4 157.0973_10.3 61266.75037 15597.05548 76804.13739 0 0 19915.05651 0 0 21021.80317 53214.5527 0 7418.226891 0 45703.32003 16553.20383 0 50435.84388 0 7890.969732 0 0 39128.51451 9175.867789 24675.32215 2569.923513 18895.12091 2211565.494 49709.46176 0 39127.09911 52478.82896 31204.55187 11559.39756 12697.9435 13107263.8 23389.57485 23631.32479 24967.36588 0 22377.37676 32143.43236 61622.86444 46553.12483 0 19603.66901 30510.81826 19518.65079 0 16984.33398 32882.97213 54285.66048 75082.00977 14548.06612 54388.13217 46462.88304 54510.28768 79437.153 83839.19006 13373748.08 75658.24416 101940.7848 68192.28433 63362.02754 49330.54648 43296.87453 29253.04283 51595.34446 49277.67031 3862889.103 33010.72402 73847.71802 69816.39304 95643.50398 69973.86366 93513.40512 58970.99027 26586.4632 62754.33762 67633.41802 54992.92741 49699.52175 75332.88207 42316.92871 56318.69105 55403.20012 741240.9984 44225.10207 54862.47381 44656.98839 76201.28621 63550.37475 56732.05142 63093.78715 57145.41179 72308.90589 43900.5119 44056.82464 126561.9241 154307.722 155555.1188 129135.9972 129870.5864 130396.4399 74718.18628 183076.1243 0 106913.6683 312203.2692 197246.0703 11847420.39 151867.1194 194663.9689 158382.0832 203440.9057 161992.8102 108920.7428 182112.7285 159929.5376 353087.3768 146204.1587 141412.2683 171835.5036 140030.3975 139432.2893 155725.2183 79702.7558 198814.599 134682.5475 132663.9324 84063.62691 197438.7494 147249.8445 129975.4561 85501.19402 117464.8589 145326.0636 123470.0258 167766.16 104870.4665 145936.2142 97880.82953 134060.3544 117565.2127 191328.2111 213836.5481 108109.7076 60251.30684 65599.10015 83932.63196 88684.60088 103430.0998 107421.5073 118810.6828 100936.721 46983.43703 157765.204 137036.4428 204779.5202 85059.61762 123518.7732 169253.2986 123520.3128 99540.30568 64977.8724 0 89089.51512 195976.4843 154881.1522 90111.80813 158512.2939 188071.8038 124605.7293 113654.5694 0 226398.169 165488.9818 74462.95017 79028.62774 114222.6811 78670.67123 83978.05009 55895.78438 78687.99171 11968310.53 1690951.834 73946.03017 64314.3057 96948.39261 77171.87267 72065.41134 91064.04943 C00163;C00424;C00937;C00969;C05235;C05999;C10920;C12110;C17530 Propanoate;Propionate;Propanoic acid;Propionic acid;(S)-Lactaldehyde;L-Lactaldehyde;L-2-Hydroxypropionaldehyde;(R)-Lactaldehyde;D-Lactaldehyde;D-2-Hydroxypropionaldehyde;3-Hydroxypropanal;Hydroxyacetone;Acetol;1-Hydroxy-2-propanone;2-Ketopropyl alcohol;Acetone alcohol;Pyruvinalcohol;Pyruvic alcohol;Methylketol;Lactaldehyde;2-Hydroxypropionaldehyde;2-Hydroxypropanal;Glycidol;Gabaculine;3-Amino-23-dihydrobenzoic acid;Methyl acetate;Devoton;Tereton M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+NH4;M+2ACN+H Multiple InChIKey=XBDQKXXYIPTUBI-UHFFFAOYSA-N;InChIKey=BSABBBMNWQWLLU-VKHMYHEASA-N;InChIKey=BSABBBMNWQWLLU-GSVOUGTGSA-N;InChIKey=AKXKFZDCRYJKTF-UHFFFAOYSA-N;InChIKey=XLSMFKSTNGKWQX-UHFFFAOYSA-N;NA;NA;NA;InChIKey=KXKVLQRXCPHEJC-UHFFFAOYSA-N 157.0973 10.3 4;4;4;4;4;4;4;4;4 157.1084_92.6 465261.6049 427598.7597 590011.8714 677856.6807 546381.8991 585564.1974 115068.8557 65478.38179 176048.2122 884336.0099 117764.2739 0 236833.3501 325292.6441 151266.1614 274805.906 1008296.67 0 1647938.733 170545.6512 186726.7351 373618.1629 0 67017.58151 626482.3825 591732.4285 113350.2472 183003.9711 304176.4557 0 151317.4767 137473.903 114838.9111 121277.7493 234590.0263 1179008.443 190215.1374 237015.2272 46167.32333 119728.6763 248436.8478 304956.1887 267984.2165 342068.7259 682809.7132 600080.5864 702629.6377 604552.6839 695598.2699 513861.7447 686050.4282 682963.8449 735617.0657 175683.9597 325530.3347 217764.272 177487.0015 185169.0398 385105.7549 285521.019 250410.7337 307525.9325 466718.5073 434684.1993 206720.6915 184295.335 680434.3834 705634.9433 197960.4302 293422.5842 318385.6068 215356.8811 168245.6622 197500.5645 181015.8403 248730.9632 199119.0996 195753.9553 234938.5946 268574.0277 247775.6113 281308.185 510473.3871 261425.4976 330716.7312 797896.4481 216585.1908 151301.0723 248795.4005 356665.3232 192432.8365 1543268.093 346660.3427 490138.4384 709188.9966 618189.621 413612.2247 354201.2609 548929.2808 498073.0481 143916.9639 156534.5537 270703.9194 425256.8236 868520.5366 165481.4262 196432.9264 251401.4994 297725.6314 354273.4072 222984.2298 213047.7138 444393.6351 326205.2092 1326716.534 174388.2174 185127.4522 591516.7436 510836.0236 224791.5315 145340.214 158723.3565 1057267.882 209325.2552 0 166400.3808 251591.7033 169351.4568 285636.7502 327729.3913 264125.4868 191244.9501 284696.6618 206768.7977 458661.4809 496687.3286 160183.7729 220657.3287 350953.9477 641193.1289 393531.208 395944.1016 529955.5273 510466.547 501497.4477 384223.0388 495029.3902 446768.2632 65731.90716 76464.08047 114393.9581 211593.2715 133428.0218 158935.0786 907516.8096 187533.8338 277696.6049 0 1218068.047 139863.3602 419728.0907 269184.7934 298829.5162 1432353.519 0 269106.937 679637.3965 66339.11409 77657.75689 217606.4029 154159.2815 0 854313.6221 493106.2651 346116.711 286794.1582 0 798784.5665 0 261629.8149 174869.44 108198.9194 149376.9357 142538.3086 263661.7206 298932.4758 321809.8792 517221.3665 451109.3016 349751.5848 1300719.133 C07447;C08092;C14704;C16363 Acetylhydrazine;Oseltamivir;N-Nitrosodimethylamine;Dimethylnitrosamine;N-Methylurea;Methylurea M+2ACN+H;M+2H;M+2ACN+H;M+2ACN+H Multiple InChIKey=OFLXLNCGODUUOT-UHFFFAOYSA-N;InChIKey=VSZGPKBBMSAYNT-RRFJBIMHSA-N;InChIKey=UMFJAHHVKNCGLG-UHFFFAOYSA-N;NA 157.1084 92.6 4;4;4;4 157.1156_10.6 0 183323.945 153654.9991 133328.7594 0 115502.6806 71843.45973 108497.0408 240190.0941 265045.2883 0 262664.977 254967.4223 345439.0196 239294.3112 0 228395.4139 325206.6827 357929.3215 220012.7397 293720.842 260193.2341 183125.6372 341916.4308 254023.4525 0 0 324960.8057 0 355762.7626 283474.9395 304100.803 213774.3843 0 315413.6138 245968.8202 313230.3748 258661.7543 310442.9457 210647.7933 272634.7313 261001.2921 246374.7025 282679.8549 338054.0622 314323.8477 0 156919.3554 273625.6525 191372.9331 139183.9495 232967.0091 393300.5904 329014.4113 250959.2166 0 0 458979.9529 386877.6795 368080.6149 373767.4886 384666.2108 273914.0103 0 223988.53 75500.36411 278614.7451 205267.8387 105339.6656 89132.57915 218255.4966 143393.7131 104570.8969 109483.9664 141060.5507 209499.4233 336733.1506 171950.6145 103651.0602 138346.3609 196002.3302 89749.44045 170749.6233 174684.9466 111076.8953 205689.1508 1242922.539 117782.6392 230781.5577 0 177895.1432 126284.4146 0 0 93309.61136 71336.76017 22826.28417 201689.8642 121824.7259 186282.332 123183.6915 123272.5128 135140.5168 130572.142 0 246103.4671 228243.7274 144842.7618 263932.8596 174116.0366 0 0 279549.1218 158381.346 200436.0037 272550.0046 139833.2413 243604.6283 166144.3263 298019.5079 187707.9136 212925.7567 141110.0473 0 102022.0205 265724.0889 132645.3789 216283.9414 0 181346.0891 148326.7766 245288.5318 0 0 0 0 45351.82047 92458.1887 0 0 677572.1011 0 0 134408.4814 99295.20707 115087.8382 102199.714 115848.3668 115194.2603 104767.0452 104492.7209 100478.1234 110168.5415 100328.6875 91029.25002 0 100639.9443 0 341213.8857 0 0 121227.8371 106353.8098 0 0 610062.1395 2796264.036 94050.37689 103356.2664 0 104627.992 118603.6239 84667.50749 0 0 0 0 102191.1113 0 101534.3349 101205.0568 0 0 101506.7467 101468.9242 112789.2691 106173.7451 434038.7264 0 103731.154 95520.41094 - - - - - 157.1156 10.6 4 157.1223_112 696755.9758 1314514.987 936315.2151 1616611.727 580272.7076 544892.3823 1319201.012 777971.335 840470.0806 984095.4068 960461.3396 509219.6099 1022706.393 602146.8701 1019753.612 592264.9621 963363.2722 1048214.705 1266828.796 1225566.271 498979.0145 787697.1245 601156.0132 408460.8696 471465.3508 591252.6664 748353.0967 1091121.97 740059.0335 851684.217 591451.9372 971534.1998 849743.4567 720807 1103455.321 697710.8266 1064308.365 1244182.562 896819.4666 1040393.395 928368.2954 1042242.353 1105351.829 1013815.617 538233.714 729374.2704 728637.9304 593782.7185 1040014.093 896396.81 804857.177 998124.9049 786048.6952 657267.3814 1211232.408 1296645.448 840416.0948 1029342.294 956767.3997 1014838.747 1183593.694 812249.5813 1142027.847 1654061.626 2170020.784 1213423.472 1323512.762 1085445.344 1092660.123 730200.4642 905305.3036 901175.8568 917814.3757 557971.5467 807268.3359 520908.2923 916229.6404 891980.7593 784457.8164 798631.2212 809411.5882 754020.9085 717971.3184 478559.0253 775040.2203 933003.3145 534581.9431 708360.8722 714606.0596 626889.2366 671714.569 596133.6721 734564.4294 712412.5914 589468.8624 754666.7689 908856.2005 1365512.805 1270280.286 1035118.603 1002406.496 922930.295 951416.02 889865.2363 778435.9154 1007568.058 1185418.328 734430.4906 1315191.243 1262177.65 968140.8373 1380909.96 923876.7696 1074978.401 686434.1729 580792.6913 922876.6463 837051.5546 802643.8686 477598.7165 603558.9084 947058.0576 932692.0856 787681.8321 807050.9618 601773.2563 799354.6432 1158268.171 821105.7718 1125010.543 916189.2042 929727.5756 791996.0286 859361.1936 753322.7122 431246.8703 749501.2361 721704.4723 950629.9265 762925.8159 895424.0808 714981.4527 875990.5728 1470612.153 836679.6849 934541.0729 560251.6728 1234184.376 846704.4103 788886.1548 611308.4028 686368.0787 842833.6696 973675.7168 762693.2464 966706.3348 974252.764 541492.9426 927262.6805 644036.2004 927311.7636 836790.8923 946384.1993 1507401.946 881556.4417 795289.5865 832442.1243 634569.5527 892992.818 877449.675 711327.5059 1239344.51 501032.6266 826202.1608 1701188.025 1321342.838 858095.5447 821224.2748 411035.878 1179917.607 793916.1117 968629.9679 723597.4423 534006.2668 1026978.748 651413.186 662430.008 832736.6233 783963.754 1260259.485 771918.3197 C02445;C08471;C08501 Nonane-46-dione;Chalcogran;gamma-Nonalactone;delta-n-Amylbutyrolactone;Dihydro-5-pentyl-2(3H)-furanone M+H;M+H;M+H Multiple InChIKey=BKIMMITUMNQMOS-UHFFFAOYSA-N;NA;NA 157.1223 112 3;3;3 157.1223_283.7 4808111.446 2975896.975 2873157.452 2395019.404 1500809.833 1565774.68 1854421.296 1918601.107 1573339.696 1354104.178 404104.8128 834175.6498 676177.3272 1531901.896 1583311.241 714860.243 1315096.454 1603755.034 1039083.228 147461.682 1374668.883 1688431.839 1703602.089 829786.164 1239281.35 1288026.432 1377229.034 2290095.066 1202163.926 1058860.733 1974387.591 1076791.467 1385232.515 1571521.434 1510156.963 996852.6286 710678.2167 939258.3195 382265.0594 1301778.575 1115738.862 431047.0507 1306964.044 786790.1279 983281.8527 1187440.414 1666562.812 1377977.798 1860149.468 1868188.32 460099.0969 2053006.255 937188.0143 994759.278 2417387.131 1306921.819 992064.4505 1868333.045 1668382.618 1452643.809 891592.4918 1136291.038 1053961.149 4812131.674 0 2276064.298 1824922.275 1241542.194 1854544.702 900337.7591 1288164.395 1094101.183 1719028.017 1759285.844 1074500.707 946301.3515 1633521.246 2015214.198 1092664.812 1074728.132 856135.8971 806267.9878 1121983.914 1356613.174 968531.3654 762750.3062 1733039.433 749177.9627 710480.2844 979930.6541 1445363.749 840339.6273 1168882.78 1333101.58 1546019.335 582411.2363 689553.0697 0 2463056.435 1195958.561 1494894.812 1425659.439 968634.8713 1241223.69 1264773.613 855778.6633 1262112.652 1514417.295 1680408.302 3191428.718 1244616.551 1803787.197 1179581.166 1962074.378 1378798.181 1050113.195 829729.652 0 2038137.431 1682857.24 704851.7019 570512.4208 1283606.401 1787013.314 1584081.927 726055.9675 1469621.397 1370886.056 1408248.991 1357151.001 1994603.739 819726.8436 1095712.496 588903.5362 824078.028 0 449064.8207 1512308.488 1706552.649 0 452410.0141 1319490.887 2248563.351 1493758.727 1096316.786 2331608.239 596654.6452 2030346.806 1508397.99 1211173.289 1285375.418 733855.3497 611759.1012 2232631.029 1702729.858 1695823.319 1442117.437 942486.0666 857926.1376 1204369.793 1745552.804 1522990.578 1591297.861 1547999.179 1115838.036 682535.0598 1425984.227 806662.3874 1497886.295 1700328.427 2770308.58 1379428.659 856460.7899 108913.3333 1747712.686 2208102.514 1745182.117 973439.0273 1080755.337 728298.4034 784352.3016 670054.5129 1692056.238 270883.7667 2049494.016 1515481.842 797450.7702 1673464.389 1081652.612 1313882.787 277422.2952 C02445;C08471;C08501 Nonane-46-dione;Chalcogran;gamma-Nonalactone;delta-n-Amylbutyrolactone;Dihydro-5-pentyl-2(3H)-furanone M+H;M+H;M+H Multiple InChIKey=BKIMMITUMNQMOS-UHFFFAOYSA-N;NA;NA 157.1223 283.7 3;3;3 157.1224_13.4 1664569.899 1239684.988 1054621.52 570662.6922 726581.9975 606355.576 718828.5831 1036423.003 435323.8385 221073.1985 1874758.072 476324.1462 0 478474.568 0 597184.0271 555756.609 0 489067.9117 319819.1941 443163.7272 222936.7449 655670.2379 267488.4513 400755.5796 383352.2618 342469.9986 563025.4921 476625.2052 563651.4021 341286.3515 448498.6034 369483.414 0 184147.9401 355107.158 326899.1147 222971.5177 460047.2835 136819.2156 269591.7468 480130.3927 385185.1533 262367.7023 421088.9614 256369.1693 0 254099.1017 528972.8769 511051.7366 418116.3739 541032.0446 490289.4398 516377.0213 309116.3297 666120.9366 588912.7988 484537.4356 382551.266 386424.8337 299845.8493 425070.1594 392379.0942 2356201.939 564646.6127 730794.8434 438710.3777 491730.2711 466834.2384 906330.9023 339034.807 416121.2427 453603.5402 410761.7769 382501.1918 365596.1342 509828.1838 514850.8461 384215.9073 322501.6049 346819.3892 382620.0636 252969.6276 417448.4273 377586.5157 363052.1459 368134.6795 231148.8053 282314.6462 340692.2637 321714.7864 395620.2027 313735.3502 371718.2522 421291.5151 260784.4721 354044.4464 377588.9486 141939.4295 458008.1655 302358.0412 504059.1396 470362.4439 353745.2501 3308435.796 390397.929 417815.787 335676.5191 388911.1124 514758.0843 434870.894 363903.3431 450175.2722 362477.0413 280308.3564 374913.6872 408475.4852 347524.8259 315968.4234 219813.6599 399373.0404 312538.4071 272476.7239 376690.4709 425575.1378 303256.0987 434523.774 467569.0944 437905.0422 395345.86 0 428489.0968 204576.9406 322861.235 214400.731 397097.8495 211814.3508 709449.5437 317771.2622 360236.7304 423639.5025 503811.1968 421233.6163 242552.1216 504296.5764 293933.2058 268608.3967 356982.4992 233681.5355 530590.0128 302219.439 387061.5304 435319.3209 326787.1818 405496.9878 479091.8916 407513.4187 664686.2886 416509.4317 483096.0438 332736.1115 425335.1168 278532.2864 268889.7031 310601.2102 380481.9534 305630.8213 514478.831 266244.0723 419529.4942 494184.7251 449666.4272 454089.6439 355802.2671 250999.9703 386538.0014 729229.9314 335579.0909 368797.3658 712007.0346 3031506.714 577248.7481 416677.347 395588.0561 465952.762 454145.6156 300252.7071 266464.0993 325172.2035 371422.2484 752058.4483 C02445;C08471;C08501 Nonane-46-dione;Chalcogran;gamma-Nonalactone;delta-n-Amylbutyrolactone;Dihydro-5-pentyl-2(3H)-furanone M+H;M+H;M+H Multiple InChIKey=BKIMMITUMNQMOS-UHFFFAOYSA-N;NA;NA 157.1224 13.4 3;3;3 157.1699_67.5 0 0 0 0 720083.3383 1029565.143 16994206.05 310399.0675 1268253.933 1542218.359 859871.0514 7703357.611 660535.4029 3755143.832 21433068.03 1175976.273 1164642.205 1951096.146 435155.4292 0 0 3082478.367 999688.9822 9757007.246 1019424.323 546597.2647 5361532.364 3676433.267 7819330.576 1663076.143 1090367.476 1814145.817 4542265.659 2812766.804 958296.7321 5441979.146 0 1921313.494 859968.3671 0 10626812.21 7760432.919 946803.9609 0 1009652.541 499983.5152 0 0 0 0 0 0 1813875.47 1701422.169 8123946.283 2924473.22 2447826.713 3813785.985 1989014.601 1780722.275 1697267.33 2313233.884 2381879.753 698421.8002 3037748.683 1903723.551 3019656.886 5901289.351 17011721 3309581.176 2429910.609 1789218.654 2483083.576 1442497.873 2076271.305 2690310.732 0 1920533.842 1632021.452 1095880.391 0 0 2532038.623 1447618.393 0 0 0 6778341.446 0 21885476.94 923792.8271 594856.6964 1887577.508 1925791.53 0 0 0 0 0 0 861502.1466 870518.8312 0 0 0 2230156.012 12612253.29 0 0 0 0 2105954.714 446898.384 1697357.788 219784.1158 0 0 2017203.059 0 0 861962.4244 1147725.066 1160737.223 1164552.845 471301.9363 6724965.584 10241322.27 14074323.97 5516206.235 0 0 451023.6093 4563259.417 0 0 0 11687614.33 371582.5032 0 4517988.467 922317.5495 2080301.617 0 0 0 0 0 0 0 0 0 0 0 3713422.065 0 0 0 0 12036750.89 0 4029036.806 4563276.377 5276834.369 8307190.665 7920640.075 5930949.162 6152691.596 0 0 3342929.945 3920175.489 6134304.831 1618671.69 7387900.787 8027138.538 7938406.637 93620.51606 4633914.105 2551348.693 9761787.269 5516955.736 6042156.745 1349149.653 0 16568283.53 0 0 0 0 0 0 C10165 Pinidine;Piperidine 2-methyl-6-(1-propenyl)- (2R-(2alpha6alpha(E)))-;(-)-Pinidine M+NH4 Unique NA 157.1699 67.5 4 157.5013_149.9 0 1036494.555 1206830.578 675404.0789 0 0 760819.2557 410655.3371 0 0 0 0 0 0 886600.7744 0 0 1504133.279 0 593441.3068 0 0 422888.3449 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1000420.506 1191423.039 1603072.68 1118509.826 1085452.544 960969.4275 1025477.089 935201.7377 641444.0612 1007818.435 594269.4513 994534.9435 1131453.002 864380.9713 2238559.14 813960.5722 0 0 1074379.503 1344854.687 923764.073 1556004.981 1508820.776 1186443.989 996270.1038 952864.23 927646.9938 875251.5505 1044335.802 1102074.26 837332.4614 881945.2711 754085.2287 556788.71 1192842.813 1043672.444 1000792.075 807405.9842 824300.2083 1036963.051 724372.0884 1075965.615 955192.3833 350459.1229 837545.9581 812323.9242 553509.497 0 727608.4421 798341.571 947274.2952 1186797.952 767294.6002 731283.4706 602924.5985 924686.0379 1050929.453 1369537.006 1175815.899 1192140.335 1170600.297 1093049.269 1235085.57 0 1130187.258 1185116.824 0 1239162.099 1156219.589 1604021.692 1119400.872 1416958.899 978397.6279 864000.2809 864136.1001 1201114.903 1098627.382 0 501765.2221 1052784.997 726087.6551 890715.8598 1037199.505 1456190.359 1388439.808 1058926.172 1366543.366 820405.2637 766074.1821 1002444.458 1157422.419 1276692.156 851024.6661 911045.4955 0 0 505750.3906 1076209.893 503442.9306 829892.7114 1065878.049 1283435.647 784313.685 889076.4701 0 1270246.532 1470935.725 817017.843 1022103.849 893533.2231 892429.6126 0 1863325.24 665125.9523 696185.4926 0 0 0 0 0 667948.8858 722344.4557 670413.0577 0 0 0 1286097.711 0 0 1072830.266 0 1198182.616 1074719.715 1063620.143 581168.2529 888012.0854 0 0 554363.1664 0 566417.8196 578028.8688 878132.4793 963326.0109 921059.579 C19066 Chlomethoxyfen M+2H Unique NA 157.5013 149.9 4 157.5225_155.6 0 0 3233874.178 1212994.026 549655.4824 1236115.777 0 370336.2465 680626.1843 404610.5711 1847971.484 580555.9095 1101069.653 1257623.654 397332.0299 0 0 438164.9591 1376827.028 814631.0694 1440794.367 977161.8335 0 602570.5966 1321072.445 1053967.659 0 1504513.94 806092.8693 1156615.482 0 0 1436570.953 1104156.543 1188554.616 841457.2258 1044132.054 892076.7364 252897.845 594347.3687 0 1230659.633 1288832.034 1336853.512 897430.9201 1005968.046 3478080.697 3394010.6 0 0 1882667.726 1330419.148 339583.459 1042470.347 382945.8862 241175.3526 899562.2345 0 1025135.618 663572.155 1001898.013 757383.8145 2289316.318 358599.837 911128.7268 712492.917 535028.3525 1636607.179 459985.6464 856290.9637 1320240.529 925219.3471 567691.046 392647.3136 760002.8512 1847782.405 657073.342 537970.0785 786383.4765 383400.1233 1108302.061 598458.2156 2188884.451 1796641.222 2120062.012 819817.3578 1315334.415 537562.6335 1306065.594 0 812820.1641 1719821.297 1321811.597 1072675.128 2998662.069 2367188.625 0 0 1823555.148 2469168.894 307069.3212 252736.0176 2357035.301 640609.344 809810.0468 529489.9821 0 993409.5673 1235123.92 366203.8147 1277113.796 0 1454394.401 1615364.492 0 0 0 1579590.344 1419543.741 1476995.996 0 0 990422.3162 0 1783050.185 1771954.293 562585.5388 1280732.848 1006241.328 2239450.84 1614333.064 868896.7932 1898494.171 874272.0802 1517524.945 1226364.243 0 1354051.41 1129857.09 1643223.025 1180603.022 717720.9751 2437440.806 2123905.93 0 0 2656072.704 2664974.766 501154.4525 0 980705.8951 0 254930.5545 2752779.076 1154569.326 629557.8393 783164.9268 959559.0128 1511654.062 1125804.208 1403351.628 242386.7909 1632488.421 1524626.632 998798.4168 490074.5103 1626434.827 0 0 784489.8211 1044025.189 1359777.366 0 861495.3733 1033583.275 1659718.866 1389676.469 1285580.694 1117860.762 1112939.673 1356630.696 1052983.857 1047747.916 249035.6811 511543.0892 962218.0509 883589.4015 2947256.804 2398475.286 0 0 - - - - - 157.5225 155.6 4 157.5226_86.7 0 0 668982.7159 968524.7118 118926.1794 247429.0856 0 321714.585 637348.4755 323642.3113 913494.636 330557.7668 691548.453 622549.9214 334924.3399 0 0 345795.6241 394601.7479 472824.3867 143429.7224 1122449.246 0 46582.89568 74308.1355 129642.0696 0 231686.1976 550517.0059 1241491.174 0 0 127362.8168 363914.5713 0 408516.4458 570454.6935 248311.4718 200024.8682 180721.1464 0 294129.1998 242204.4853 0 562394.5717 131167.8713 0 0 0 0 0 1609453.328 0 0 612491.797 115573.8062 520119.084 0 403430.674 1041315.274 205789.0557 612691.435 658455.0132 306244.9951 53889.88993 0 260593.3833 310560.9785 755706.1818 635105.8177 348354.881 512837.5785 0 0 1004455.128 274815.214 219777.4473 149884.0785 177565.6298 179184.9158 403685.2388 409450.4462 539385.2071 447544.3339 0 1390970.136 563055.5134 0 86180.54393 0 103080.0589 0 0 1364196.463 630596.534 0 0 0 0 191221.5226 81636.35043 60026.051 562697.1675 241403.1932 978075.3646 82280.85499 76900.50939 771682.957 24334.40235 243921.2933 172240.3255 146691.9419 235449.0158 192217.2783 0 0 0 253316.1572 560861.597 430338.2845 0 28693.45019 214776.8584 431173.2981 291700.6672 920978.7131 309588.7416 336644.6821 925556.6928 62672.24539 1832961.887 543529.1102 880224.7462 0 1202246.573 62480.96811 0 49109.4189 215243.913 141608.6906 96428.07581 120755.2424 48423.24047 21950.35001 0 0 0 0 55155.65353 0 555054.3324 219182.061 56000.78471 0 311524.4021 414671.267 52802.6409 53389.14998 171113.0327 468468.2515 643050.427 1096865.139 486126.3107 499905.138 0 400723.0147 1345128.203 0 109262.8849 181369.6164 410895.0853 385579.6194 0 751751.0395 174674.5431 676639.0096 802737.3649 125434.0913 1191849.014 278543.9552 133276.2707 714531.7814 53173.38241 102455.8915 620688.5352 98356.00863 227691.1765 351838.7538 0 0 0 - - - - - 157.5226 86.7 4 157.5684_114.5 0 0 0 0 1234462.886 742277.8357 0 1110342.71 1194535.02 2015555.036 1965583.887 953948.3613 1912041.669 1969797.132 1001267.696 2762937.577 1847070.066 0 910770.6541 1096732.282 1455183.298 1625793.951 1473444.806 1125354.937 2031192.901 2394269.49 1163076.252 1666083.549 1976569.271 1975340.419 1710446.381 1289148.463 1986207.234 1484193.894 2141219.685 2250938.416 1996480.086 1915750.087 1207542.235 1382341.607 1519396.399 325023.0195 2637386.17 1558113.353 2797917.802 2467539.204 0 0 0 606697.0903 408148.3704 776689.5079 1079080.504 785376.74 2153271.152 1314076.281 1200068.697 1209826.664 1430531.952 1626085.284 2609494.437 1404690.106 2125413.436 1566260.245 1496174.839 0 869361.6767 1641327.177 2089395.159 1619554.084 4341040.284 1504297.781 629667.9345 571509.6744 1323607.318 1309175.656 1223006.776 916472.8 1444946.22 1444422.381 1385064.752 1289781.479 2164406.472 2263756.677 1757254.56 2057288.887 1668401.561 1455344.929 1454682.748 2309897.788 1356425.93 1857582.463 2246071.55 2231899.987 613081.858 510506.5036 0 273169.8013 550947.6636 379064.4253 317599.6223 378970.6437 2229238.445 1064681.757 1967666.04 1632070.24 1691213.86 1938662.759 1939257.299 1674695.916 1838820.055 1341862.248 2346403.492 2374020.93 1231398.515 1674824.733 1352647.838 1787510.205 1836621.673 1712368.862 266321.9763 245236.6915 1695313.354 1524916.112 2742878.403 2229584.199 1960544.656 2005708.805 2678842.923 2255983.537 2962139.389 1974994.806 2291586.919 1191858.076 1388535.042 1219457.465 1402642.977 1309380.555 535764.9562 1064402.536 2218407.557 1701003.596 403370.842 332842.8453 435268.9663 596430.6658 0 0 358213.986 453146.7255 1240100.008 809556.5984 1070098.321 934366.7324 1429548.848 1790815.078 1855326.361 2294898.029 1755906.889 2112638.076 1969252.651 2233499.38 1883105.645 2482592.446 2083257.407 2221755.024 1232565.488 480782.0509 559514.1795 1715491.283 2063795.987 2305857.419 871077.4829 1142600.966 2590132.325 1737399.687 1922265.173 1659106.569 1533614.087 1608365.773 2385002.295 582915.0259 1459393.17 787047.392 1133496.188 1714760.139 1363437.153 0 0 596365.495 0 C09032 Angustine M+2H Unique NA 157.5684 114.5 4 157.9385_117.3 0 0 0 1262714.134 915359.6305 1134806.988 1160903.215 1212895.901 1128830.753 3013025.492 2376089.002 1646897.959 1214338.053 1280318.496 1884105.117 1919546.156 1388635.936 1293628.947 1752374.302 1257192.991 1563133.026 1962110.979 1399045.808 1118542.089 1426079.154 1148779.594 1449768.614 1639225.371 3537713.693 1466147.426 1462034.766 1975830.508 1575586.603 1754756.941 3143382.052 1370883.992 1414494.236 1825787.723 1504342.022 1408609.468 1848070.382 1625987.87 3261361.914 1830971.616 1151810.921 1653309.085 1509446.794 1295353.638 1441062.67 760548.1635 474802.0514 544621.0633 1020856.444 1121213.552 1038644.022 1464257.703 1293557.278 1054758.71 1001485.033 1220923.683 1615524.376 1318297.856 1033155.054 3494463.252 1641309.829 1647016.276 1907728.487 1558459.042 2178463.681 1800546.51 1476477.883 1869285.31 1313196.442 1405159.79 1647256.738 2201881 2171991.318 1914207.745 2218330.955 2264242.243 1966729.295 2026687.355 2378624.002 2513760.187 2393189.333 2888152.018 2355520.116 2570917.453 1876764.338 2346232.021 2132141.855 2368140.492 2025747.341 2000269.288 614319.1259 728718.6969 825306.844 374204.8542 439120.4834 408487.8211 902891.2092 914926.8612 2923595.339 1794056.992 1393590.201 1379917.554 2217042.283 2665507.874 3057294.141 1517785.183 2334937.784 1507901.558 1516627.159 2722294.072 2068009.701 2365363.386 2045844.541 1967851.853 2278837.908 2086795.596 1020389.022 1138829.946 2258882.212 1976117.094 2248596.1 2289535.813 1479868.778 2214489.076 1929278.79 1507671.233 2158863.519 2270365.316 3105845.052 1891157.652 2210332.754 2067826.924 3069856.458 2190930.478 2906047.878 2162982.035 1484373.205 1502771.589 406376.5072 499300.7789 395469.7975 102795.5538 142557.9198 262774.5718 1197741.523 1091346.978 2300242.07 1782176.329 2542784.015 2260245.109 2237037.834 2294638.605 2367045.867 2302590.399 1822076.193 2066979.029 2459948.469 2291729.081 2045262.843 2361982.717 1766856.004 1915497.383 2817574.489 1050444.568 1292512.23 2370140.589 1890521.647 1896156.686 1226500.999 1868427.936 1778372.22 1547024.304 1941910.906 1982723.01 2819173.709 2195718.516 1184295.922 2277246.983 1955557.492 2222489.194 3820798.131 1494048.556 1609475.187 510198.203 574421.6215 271994.063 907190.7306 - - - - - 157.9385 117.3 4 157.974_11.6 435266.5682 488736.8191 431208.119 375261.6502 340289.2158 406211.1452 322148.4343 284295.4006 274228.9057 254509.1211 250037.0363 253041.382 230723.1396 243568.2239 205999.6991 231996.5432 220841.6186 225125.0709 231917.1303 212623.8939 182501.67 242891.6004 223535.3072 189643.9853 236897.5435 203412.8628 222919.8037 102790.2028 207625.8334 235735.0812 217739.89 181102.5832 214138.1185 201897.5621 208582.4464 174950.9918 173521.1298 211336.0712 0 206704.5151 218042.1538 216847.8403 195823.6618 204284.8978 206614.3417 185279.1832 166735.742 166248.289 163730.9659 230649.5574 218481.5801 213900.5929 239778.1317 231299.1304 273143.9001 276594.7568 278434.0621 277176.3781 0 0 69506.49503 273845.3007 325325.6918 216111.0416 266778.6026 202745.558 0 222699.7738 0 179914.9084 251092.6805 242926.6606 211515.6579 201650.8432 0 257762.3214 0 251904.071 0 248265.7709 271767.0125 303510.0001 363517.4769 231790.3412 246489.8106 260669.8518 272586.753 213711.4221 0 230927.699 0 229191.4732 241235.0641 288282.4647 279340.7578 184036.3572 216630.1818 0 150479.2358 184608.6631 214247.0453 172724.628 224945.0419 0 248614.9886 246564.2038 236678.6208 326391.8398 332073.7038 146969.4274 250854.2212 240659.4229 229415.2044 273224.4065 0 155622.426 318434.5129 146733.1758 226554.7734 222787.3275 194045.6448 186153.9852 208759.1642 252490.119 258458.3029 241184.7619 268595.2334 274616.2531 269416.4531 106386.9846 203704.0337 244271.8837 263543.3737 265101.2758 329085.9637 0 241999.1884 282144.1003 322952.9824 307304.0172 271266.965 306185.9105 216996.521 180862.8547 154872.1573 172757.1997 205749.2195 138882.4344 176536.2243 208742.5962 250363.5509 259956.5425 241098.8315 235328.7638 250699.1758 246941.1278 131494.7928 236767.2801 280047.7618 229298.3272 241102.7241 279284.8205 240104.9319 241975.3057 263184.554 263040.5293 166131.6343 229641.3048 190018.5296 238821.2529 261721.1686 196262.1918 139455.7216 234981.8937 239047.8862 236146.2009 245880.1896 253506.1423 443420.5621 246211.4895 226828.7158 293032.9011 291124.6829 257476.9834 256841.199 313475.748 271003.6207 249830.703 153127.4648 172131.7955 259877.8264 - - - - - 157.974 11.6 4 157.9812_92.7 1316432.198 907493.7535 512006.2703 274567.0465 2747810.591 3787036.555 544612.2324 483174.3398 961923.9851 1042771.64 741934.966 459452.0069 1107056.628 1971074.561 298855.3377 602880.9181 878441.1365 1078270.485 231069.7138 699619.3309 1096231.277 1432715.34 1085570.043 1243211.936 1540726.334 1160684.508 542196.5274 418336.9702 509447.7446 640088.686 576656.2294 935779.2919 945486.4358 545539.4351 694594.1213 255318.8725 660972.5754 1092230.436 808529.8412 865053.5331 778842.8505 1065316.535 775034.7441 1058647.756 957418.946 1672536.86 266802.8221 0 160789.9865 0 2100146.403 3475587.961 762114.5602 1054619.091 654720.3853 380502.3426 649833.2454 711043.1687 600542.8269 0 441549.6335 845968.999 1314679.948 607871.3089 793984.9354 586780.3409 1133172.197 0 0 170752.8114 0 829317.375 115142.9371 181876.0487 539589.1053 415868.7567 0 0 0 0 0 476012.6582 956726.0995 428384.2088 0 0 452595.8246 821997.4331 898532.6725 1725865.081 483771.6704 1138444.382 1520606.691 2437187.511 1111955.913 0 479713.6586 0 282626.2047 394258.9021 0 354472.2603 586279.8808 0 370198.8552 310817.0393 0 683270.519 937441.7522 564199.7558 351520.8195 1141743.023 550422.1096 0 0 1040132.173 0 1512160.545 0 0 0 137306.2261 321390.0209 432120.2389 0 811533.2363 0 873304.2462 1610326.038 752633.0422 686322.9183 728676.791 885147.1299 610077.2464 2238033.158 0 0 0 820981.7244 2042520.244 292318.932 659632.0389 0 1367581.087 0 647814.6847 0 0 396314.2747 465156.1724 509998.6602 283026.5767 0 280100.7326 1060890.909 1098577.316 0 1235169.125 935381.3285 946329.3185 941072.2962 817182.1574 0 0 0 1200156.341 793531.5841 1040599.395 802238.2533 1738941.403 0 302663.1549 115617.8854 629923.568 856586.8123 1732482.082 0 3055872.607 1142556.844 506028.4979 0 1243469.427 577104.0456 745067.0401 871950.0508 303664.188 0 1162916.664 857865.6363 135143.7855 1154868.949 C14414 2-Nitrofuran;AI3-23606 M+2Na-H Unique NA 157.9812 92.7 4 157.9883_260.8 1051994.109 299084.8032 456664.3013 260988.4597 1090620.99 1136328.032 898533.4724 710951.8995 1112875.156 766310.0568 692725.2155 849472.9386 857764.0124 746105.5305 379850.408 1352222.872 1059681.288 996169.2671 973463.8821 1155481.133 475390.7313 814424.8758 836524.379 713751.7261 644829.9045 1002560.114 958897.462 410791.8125 427169.3509 615918.1331 1022137.9 1018791.787 535708.1801 814746.6884 852447.577 292562.8475 500300.845 469750.7806 622700.6038 488681.5361 475291.6902 839201.0427 1612687.485 1178010.997 578482.0163 428202.6135 393768.9461 532176.1872 175329.2597 0 0 0 1111976.479 394851.9714 554081.4043 812477.9377 726970.4981 1173140.593 564686.2555 433727.9891 451530.3052 549881.882 1661701.099 1338182.334 699220.5875 509583.063 605543.1739 1095809.375 358792.7221 1489350.081 558693.2539 838507.7357 634521.8965 706243.2859 512596.2235 723135.5666 626479.5934 425271.2763 712434.9222 971541.7349 1181898.783 1175773.144 1413772.455 462623.8939 1006726.351 745341.3259 930537.7627 579878.6075 589082.1228 1012278.511 325631.6174 407046.8615 979907.4602 1025143.313 463457.0383 268148.0121 299397.0975 248493.7206 316400.5398 358054.0274 710564.2541 608504.8991 1367062.95 731139.3134 497719.6881 787992.6411 675892.4826 1075024.04 1045402.222 667316.5662 307099.5181 1570470.041 856795.9251 650912.4487 930730.479 800662.9427 911852.753 624465.9409 648356.7304 189537.6671 600657.658 693322.3782 624485.3776 889668.0235 764007.4451 814089.6862 1104283.703 1239612.02 844179.3717 1063053.457 1095046.544 876843.4188 536304.9652 846991.9311 1197368.889 702990.7124 586007.2003 797797.825 384049.5261 1098572.507 790474.1828 536742.4876 293323.7087 350662.1587 272727.2294 314960.5694 304484.2367 347064.9975 694552.1554 448564.7889 1418232.424 578688.1731 620786.9042 1060372.988 932975.9575 594228.2076 1056862.002 1140955.043 1046718.053 802558.4286 658412.7968 676579.9116 630220.8615 523890.1103 812282.8538 750660.633 553138.0253 637634.4121 487266.1483 536293.4588 1327846.157 317041.2758 799116.9351 863083.8572 965228.9287 982274.2489 969075.9742 1099559.318 863190.8523 930880.1762 687340.094 253668.1584 758009.8394 981287.3933 1069804.371 864171.0897 696720.7375 244023.7038 319651.8104 595289.8863 548327.6557 - - - - - 157.9883 260.8 4 157.994_108.3 854187.7897 857044.8287 64309.86242 0 345716.3144 426593.3912 590083.73 502688.4952 849563.1918 346637.793 535383.0207 406492.1533 394981.5145 580942.5714 1339076.042 610705.1656 985754.2848 1861776.037 985544.0298 734930.6999 427498.9299 628691.9619 478580.5206 356421.6082 261334.7346 692946.2433 419472.2999 1397923.658 1361194.058 1675606.75 1093576.893 791152.5319 576444.4807 645246.1905 490641.7188 391731.544 348022.794 538656.5215 676282.4594 1520969.386 731428.7271 1032582.45 1147042.133 1256081.994 989978.3609 848384.9036 0 379364.8309 0 6658.097375 0 279434.2413 1123633.036 1066568.733 1279842.474 915312.5714 1349143.046 1779917.363 1095240.73 865265.7244 1161724.88 967948.374 551767.0946 1169532.647 819987.476 950427.8561 628489.4013 707209.8191 506920.8107 728433.0247 529331.3681 469136.6587 662682.868 932786.2119 560175.7728 346705.7121 800869.3501 1393620.288 1682915.692 1136939.619 1237786.499 1159710.724 1247320.235 555660.1235 594973.9269 242710.1799 439600.732 356437.3406 458611.8893 287402.3031 409113.7283 378197.5917 293782.982 579884.1138 442296.6561 105708.5327 306100.4198 271846.7707 129223.3954 223541.5701 637558.4917 762937.6618 582941.1522 603898.9194 717402.7732 968174.7392 592270.2812 727572.9568 657414.4303 797369.6888 526990.3417 1167275.876 542986.8259 1090934.893 1770890.017 1489884.25 968541.2323 468114.6343 718586.8278 685251.9308 725513.5474 686473.5744 468987.1698 650527.649 788483.1708 432210.0567 401392.6854 516194.7705 2124205.344 956311.6394 620874.1281 778670.5529 409860.0857 649543.7559 222221.2552 554278.5724 438982.1915 647509.7192 252848.8019 858398.7781 324291.9338 731942.2124 1187334.326 802549.9279 279756.9135 429946.7026 318932.3377 795896.0627 678417.1364 617337.9454 1219695.806 681702.7745 596266.9231 676808.2051 537536.7212 403909.1258 722018.2484 1068894.911 967547.3941 532605.1069 637572.0876 439874.7601 1056161.327 490988.8487 739354.6725 1054337.072 587811.825 746723.4684 958582.0854 1705671.778 880540.4984 1031857.077 1686445.427 494344.7881 514660.1767 658852.7508 712008.5235 512963.2635 618439.6129 513052.9292 261005.1281 336653.1036 685134.9087 933166.6961 770128.746 723481.1045 768253.7643 371155.0397 147052.2113 145695.649 516066.6234 C14531 Azomycin;2-Nitroimidazole M+2Na-H Multiple NA 157.994 108.3 4 157.994_285.7 704787.2989 465840.3799 0 1246891.473 1271454.824 1088968.397 1357901.497 748274.7543 1306192.2 402712.1368 928174.4647 932168.9317 1267491.274 1261160.371 990863.3929 1444002.195 1381197.843 1228002.702 1066009.782 1326570.872 554237.7636 566707.5909 630103.1918 744021.174 495533.2912 1101428.508 627811.8058 1168429.611 1549177.459 2173522.131 1329314.528 1256513.704 881176.0242 767053.9903 720535.2039 289086.8349 1184822.355 1025427.929 790653.0281 738654.2899 520560.9854 1920731.79 1426972.268 2651773.428 867379.1246 1111768.012 272906.2402 426473.1203 0 352655.1153 223995.3644 204908.6202 1096334.092 796300.6947 1408103.068 1027432.706 1233239.5 1171518.612 1100535.077 849399.8179 906909.5128 572460.1945 700925.99 1708202.818 718926.201 611925.0175 1162329.974 1343970.497 848096.68 1343556.428 492041.4302 1055900.768 498419.3095 564882.535 836775.1706 526333.5771 1435913.34 1522105.468 1258461.998 1954248.023 2212165.98 2721757.996 2298471.355 1470162.74 1249007.948 1129081.614 951408.5635 531452.0223 640190.8293 623609.8743 526096.5559 651983.51 686122.5343 1425594.146 462849.545 408782.2398 474171.3734 202941.8231 272428.7928 0 439575.818 634664.7913 1227390.795 609597.574 507959.2679 677440.1325 878101.0477 708607.1408 642496.3041 1252902.536 2200219.964 2158239.114 2138702.9 2287315.067 1855591.012 1451186.862 916815.1751 620551.2582 784082.3177 819556.8936 1057678.068 724920.1056 903515.6962 670265.8045 793748.8036 1246143.386 635037.5825 1719496.876 1037386.49 1445001.21 1541078.805 1356024.399 1443868.707 959285.8348 908795.9987 624230.2614 557747.3581 1160079.346 1023403.38 1391221.464 1082500.743 1430955.061 826616.015 596071.667 225533.0041 174550.9983 0 349401.8837 858923.1119 1127582.132 1105892.959 805663.8202 613325.4811 1636350.682 844068.6949 875013.5531 1839434.802 2300553.856 1982421.823 927951.2497 833480.4689 949963.544 1392172.19 1094015.109 0 699406.9381 440726.9065 778105.4395 808824.8377 1608059.843 1940325.661 1707478.917 1507659.579 819164.7144 1077284.72 934908.0823 572342.1225 511788.3804 545618.4396 827029.8722 867932.7366 449792.61 1872715.136 1263420.43 1400143.021 1619258.07 1220625.381 390269.6511 133473.0305 422718.3388 470059.9738 C14531 Azomycin;2-Nitroimidazole M+2Na-H Multiple NA 157.994 285.7 4 158.0028_17.4 175189.4067 345064.6804 164095.36 132945.8849 207819.0189 226830.94 251155.9947 226978.6314 175331.7276 119374.9179 70039.51989 77820.44395 85561.08851 151444.9137 93861.88657 103389.3295 61631.30984 192305.5062 86167.96622 162585.6846 47496.96698 64978.26724 45643.57321 85188.63746 43265.4719 79931.35795 132829.6114 91998.82573 52024.38207 24918.43105 102169.6664 0 79399.4001 221676.2389 61584.58563 1924964.447 32793.87766 168663.8602 56617.587 26258.12701 172375.2127 81316.16694 0 0 16847.22611 28251.96195 44227.61474 0 0 0 34308.17901 57892.77589 186535.5536 16490.9256 31185.64708 683911.1836 163616.8913 332216.7918 129007.9236 18904.41251 374742.6695 256736.6186 92023.32216 73222.58861 101905.7905 94347.08315 71118.58601 461141.365 64813.58804 45774.87052 183377.622 37632.419 20258.36254 10273.02486 56185.17957 45364.79505 62834.18529 24462.86283 0 41510.78662 345426.6546 30326.76679 0 37129.81369 61034.05913 42828.2855 488105.7548 37530.95161 531305.9788 53916.79629 914390.4211 60948.36387 55628.949 2169.828438 506306.0958 0 25521.69872 70803.46081 236679.3958 160940.0526 79900.06655 168296.7648 89480.06425 68629.38765 66667.24495 91267.05344 0 90170.22731 967232.5365 103370.9022 84943.00613 75077.52408 63357.45205 0 0 1311651.286 80574.61925 102987.7869 99648.75767 121240.0003 102834.5937 97039.97571 74067.87783 72687.55172 126160.7028 99467.78335 183957.1295 51201.87748 80207.90812 52226.34033 50927.241 105673.2978 71842.60799 69311.74553 77445.5361 89485.62048 53864.63424 66135.96359 74893.63935 92193.48853 65278.98136 56578.71998 60656.99231 44671.45594 0 48735.24085 68340.636 41923.85287 52092.14012 65719.9587 103764.4215 46398.72981 1079750.032 57406.46434 79783.22203 75364.11049 0 35269.08261 0 36772.37549 293424.6323 460258.4027 0 0 0 0 64860.34095 91310.04941 463946.9282 48224.75012 42123.18452 230912.2092 54717.86003 97101.04917 114513.2029 35494.81384 55459.42124 74154.47586 38487.75487 59004.38043 38141.5941 80673.09548 62562.39109 93535.02965 52343.08443 42734.23095 52032.07366 61826.46575 54880.55856 65895.5604 35210.35096 - - - - - 158.0028 17.4 4 158.0029_290.5 1335474.896 1535336.451 1440185.824 612290.4776 1216108.364 1318384.038 1386804.518 1500246.975 1436149.075 1338951.551 1143717.157 1093640.169 1125142.887 1297693.256 1158259.865 942085.1614 790426.433 740098.3192 1224246.687 923052.5227 1110679.166 903481.5312 896968.439 869928.9235 785899.8009 871639.7247 732484.1867 801339.6972 578983.4098 471291.4949 587832.2235 643263.4197 671124.3272 693554.8321 684904.086 658427.8564 609729.1626 480691.2276 620695.0853 659094.265 827492.9949 394378.6432 368539.9 471655.7158 437163.434 514371.0933 125246.2939 0 429974.1594 516413.1485 429370.5078 315851.9722 779327.1354 1127949.721 1028277.257 1027076.811 800911.2241 1039091.328 1154800.546 1065617.979 895485.0244 585291.5594 850930.1329 1237273.638 1172646.349 1274219.799 1149054.014 912574.7424 1221607.984 889617.3471 996593.0442 765251.7008 1312417.641 1086947.327 1062871.845 1135838.094 780803.392 1187402.69 885428.4748 442223.4697 389137.6054 327883.7274 605704.4111 948024.056 787829.3778 592976.9047 653838.1358 936484.0671 680005.6592 961082.9182 483282.846 668537.0171 623242.3212 848449.2747 466741.3971 415577.1086 342596.495 707298.7128 643781.8277 768226.4149 1051798.321 840259.203 684541.9269 927976.6105 996165.446 562061.0164 0 1205234.847 830881.1156 976385.9201 1272046.817 522398.2771 1098788.314 0 0 729284.9802 1082991.742 787737.7056 1105042.25 1395648.755 1008544.086 938855.5376 940565.6307 902011.1459 729937.1598 676347.2298 699914.3565 1152780.221 573116.1372 811268.3914 509922.7121 750521.3912 1145149.043 719176.1961 465240.1432 565936.5262 909344.4098 484049.6646 681944.1031 741958.9039 831504.3679 550967.2007 435248.1456 364713.5673 557704.6369 541513.6371 570132.6346 803976.7559 731873.0279 817095.1791 1069763.136 538383.4937 906051.8514 720093.1027 734457.8169 721033.9409 0 917550.8035 692475.0548 890941.321 893236.9771 588077.3755 1091212.288 2374486.473 0 562543.9138 818942.0399 848020.7126 765692.0672 1067107.9 731353.5133 820449.4481 575339.2043 953222.1435 822697.2327 592711.1192 827373.4079 701679.1668 766937.8142 698381.4732 592308.0194 651563.6894 949271.6567 813181.6839 662874.4195 724315.8587 934913.4704 739176.1517 421921.9243 891109.4152 766747.9602 - - - - - 158.0029 290.5 4 158.0125_162.8 1029504.799 1485059.624 3312172.627 3295441.489 1581137.927 1802751.319 857845.4711 1341886.091 1295921.007 1863119.411 1634145.136 1242321.433 2181130.539 1586922.537 1317471.268 1054394.279 1511808.868 2104592.226 1695819.712 1539726.221 919811.0638 1777716.724 1398599.575 1279145.391 1380061.013 1279839.293 1781257.891 1882046.593 2163988.316 1105421.768 1865235.485 1387659.112 1778692.769 1427074.475 1268248.732 1649636.281 1193779.545 1688523.974 1359473.318 1333641.264 1156185.308 1606939.431 1569404.049 1815390.482 1322135.392 1225510.324 3175579.366 2922996.038 3239006.331 2421695.333 2093595.246 2255631.29 698320.4926 1126045.606 1398978.977 2065530.667 2086329.043 567920.716 2070736.273 1378414.662 879923.1917 1638997.333 1196414.274 1359953.463 2330744.743 1946241.066 2197641.667 1812160.516 2493350.693 1332527.505 1995621.532 1748997.067 1585273.636 1404667.307 1753420.179 1948503.943 2519861.879 1922141.354 1432736.611 2388454.351 2313077.633 1890739.363 1513650.486 1410099.245 1947551.379 1635562.861 1907943.504 1878948.692 1292590.656 1465041.348 1546695.63 1816549.7 1460158.274 1593236.87 2055689.79 2085346.415 1436394.837 1979373.09 2539967.621 2602665.815 1352235.957 1160658.557 1418423.148 1843850.332 1586781.112 1390818.017 1612710.288 1837902.811 1603969.803 2471107.776 1803244.63 1981333.816 1909959.597 1781172.005 2017847.203 1382681.954 1507243.898 1135611.951 1006733.408 1445906.423 1471206.675 1666277.707 1467851.895 1459976.32 2808246.223 1300637.431 1766290.179 1769979.841 2518910.899 3344906.741 1762693.676 1764828.796 2543842.273 2309553.853 1866404.198 2106822.921 1748683.823 1273360.78 1565269.198 1662291.795 1386493.913 839318.2795 1706993.785 1675890.164 2312388.318 2863353.369 3202250.652 846134.3411 1320013.172 608202.1419 1826530.406 1781202.507 1488989.9 1468538.641 1770616.078 1605408.266 2007749.622 1904696.373 1635740.96 1688541.983 1618651.627 1593529.345 1966469.488 529752.2188 1755131.93 1586110.713 1754952.914 1780654.177 806246.7432 1707501.513 2405978.929 1642544.849 1674749.441 1223145.238 1795649.383 2367337.42 1601966.304 1715941.452 2212404.409 1732026.506 1579711.686 1965378.788 1725945.493 1893851.53 1585949.365 1630334.29 1288207.694 2586886.517 2587586.404 2895470.051 1304680.368 - - - - - 158.0125 162.8 4 158.0126_10.7 226852.2286 107066.154 87447.39113 98508.44164 111971.1576 138232.4322 106002.8141 79787.52684 102020.9986 38091.08607 62699.94475 75038.62996 77909.24114 48553.36263 41169.42238 63072.53606 64681.46733 48278.68994 80757.32791 109566.3638 90018.92817 95247.40731 133742.566 76191.44188 82051.85592 112121.6332 88916.1705 112980.6892 119038.1919 95233.32956 97422.26443 113894.1793 106217.1088 103634.9352 95379.11256 65568.67889 96617.64238 125779.5607 114431.7932 101854.2553 67930.61377 95341.57187 91828.38927 59009.69524 121405.7578 94569.48508 97871.50132 117996.4378 113521.9008 130807.4399 109424.5035 124069.0947 85498.75269 94699.8147 99686.16758 96004.50183 114109.0805 122689.1046 84722.03233 91793.1771 96738.63512 95056.86915 70489.91513 280488.5591 72833.75481 125395.2164 99060.33517 64630.24541 49532.14423 73611.6033 111582.342 93239.16303 137188.4486 51537.68469 72832.90871 114177.3326 105753.837 119848.4629 103957.0014 132281.9112 72947.97839 66075.1032 87431.81053 83576.97619 104908.3005 97686.54983 85030.57702 86219.06633 65661.92407 75364.72374 95885.48368 105112.4928 87461.42405 83128.54287 97791.74833 117608.5526 89994.93129 99575.50678 75258.26671 108369.3861 100678.6054 93130.78326 63625.6953 123439.1434 62781.08105 134254.5331 44011.78973 110240.2105 136206.4962 119372.9401 124791.8399 83494.22154 64949.02732 52233.83509 111446.8575 96259.64243 164452.0039 34918.08392 58313.82126 52164.28771 70376.42728 59164.23112 122055.537 119348.2122 103615.4366 105940.6372 104800.0602 159392.4323 160482.0078 140544.3206 125928.1667 104066.3354 156573.8316 111667.0909 98930.64805 73613.85764 100860.5877 83171.79218 90370.1388 109457.4162 117166.3565 37110.75815 80261.81405 96754.20155 107524.7719 78447.86046 78124.04557 92987.62164 77264.08463 36137.23027 69077.31942 36545.34733 84024.80373 61811.96909 35256.39075 137385.3215 121003.1245 151601.6617 82280.45784 118174.2745 116975.9231 152205.9586 0 77629.26273 28388.12729 152898.891 130435.5134 103027.8528 131469.1999 131298.2319 165996.8486 72747.22148 120209.7387 40932.99967 95827.89578 99250.40642 70363.91239 142777.5091 98817.47143 137214.7475 130360.2718 109701.9062 50050.63419 109066.8823 97586.81728 80792.16995 38420.87371 139883.2658 107074.3571 107666.442 90046.89398 - - - - - 158.0126 10.7 4 158.0126_291.2 733305.2684 585519.8707 577835.6123 551819.773 582549.918 603999.41 578964.7693 264616.7206 426369.2224 401015.0033 464272.9592 305724.9274 502324.9541 461403.9418 409243.4735 734953.7778 521912.3852 425721.3797 510814.8976 423225.8527 563068.8133 385232.8615 305546.1192 365775.2685 608679.5715 534302.8626 595421.4103 527938.2503 402825.5483 640390.316 656549.2428 355179.6118 473090.2684 612497.1408 621225.1956 464930.3862 560658.9465 395725.3366 232250.0466 611111.6021 350285.8989 549204.142 578261.2176 744202.0835 577642.4276 731437.2172 495442.1876 694136.6959 535522.1725 249772.4732 668875.9336 486370.5148 448479.1329 324237.8463 813577.7738 895729.8621 541208.2696 610041.9342 488570.038 395258.0515 261843.5438 651028.9793 249809.8835 563530.116 464227.0082 515327.8285 497719.6854 620639.8231 663288.2975 390078.0001 412846.0374 623553.0468 489034.3362 248682.961 410816.3127 458686.861 581835.9021 573298.1444 787662.143 551825.6325 741530.5779 667636.7801 449182.2423 506487.0299 348264.8527 442511.2436 298913.9481 559033.3586 469678.3272 462504.0825 520159.0583 432834.7765 469388.6106 625223.3589 645986.9533 425696.7464 585321.7262 415770.825 657668.3017 349356.6151 381923.4015 544760.51 518224.257 513919.7074 536458.072 536114.3574 583053.6389 479331.5682 745652.5468 376686.1643 663055.87 590244.1212 392176.9671 780382.9005 575587.1969 559209.935 459408.1169 559009.4936 658009.5461 443979.0698 671259.8517 401923.43 505140.5154 487480.1462 505341.6626 572885.8256 617596.9611 381943.5163 364077.4123 390437.2204 748381.0906 367855.0975 379385.0653 603993.7658 474829.7533 564932.7486 389383.1387 351514.1832 485338.1052 365297.3523 436240.1969 630911.4926 527963.6621 566529.5749 532057.8893 491248.3438 445400.3851 496081.4806 623922.0851 493210.2895 470435.1751 544538.5025 620663.4612 505767.6494 274186.1562 322198.1539 737784.3937 566702.7995 726623.5371 573126.5049 481732.1568 486098.28 150118.833 174582.7704 37788.97808 552044.9256 626441.4453 382045.6998 483164.96 356634.2972 639276.6399 774011.8029 552301.1199 389281.269 626767.4474 639436.1506 425312.5185 633236.8769 555276.3245 497807.8253 720801.225 486055.6973 690942.0242 439246.4864 577609.9051 498896.1275 328860.9508 648341.1711 510090.4919 486390.4253 359704.4403 - - - - - 158.0126 291.2 4 158.0275_86.7 0 0 0 3628830.145 689612.8346 818985.9261 521361.2562 779033.5166 881533.9497 673129.4457 758938.6776 1631742.17 1301796.589 967437.2241 508813.7372 473224.983 1244273.356 662504.2591 537803.0285 412827.5071 357671.1468 546119.4435 956306.2886 718489.0316 571277.8521 382037.2199 618890.1354 943203.1619 760043.9478 1114493.558 236221.8156 450847.7206 1419643.253 1792652.754 428707.3211 876928.0267 1849697.938 662568.3054 637946.3176 421963.9569 447151.1458 1667134.597 624650.5118 389242.2844 359467.6837 528873.3101 0 0 0 0 0 0 583133.3416 370649.8596 1065295.263 543106.5691 681951.709 491607.3674 646843.3112 1041954.944 0 1295804.599 1034571.558 804635.8903 478787.6669 378800.5519 726812.1597 403407.5382 1204352.144 960246.8282 0 959255.9746 0 1273609.886 1099673.508 654950.5532 0 339604.0562 562388.0712 987539.3837 434100.0725 398401.0037 546209.1659 1030229.685 0 985475.6563 515757.9691 0 328682.626 404424.2101 527382.7889 467000.3811 317853.7637 356502.7237 0 0 0 0 0 0 0 0 2004287.426 734241.3727 1069925.378 502507.8176 0 239064.0611 336201.6321 1461025.523 0 0 837184.9232 469144.0891 0 947662.2088 0 467132.7741 0 424129.8899 0 0 1902943.051 588865.7836 475491.0987 748372.7552 0 880672.312 2125480.648 559807.0023 343143.7127 841937.7264 349633.5889 178544.7846 1228839.142 0 387972.8064 0 1182734.808 933200.6798 0 397138.0174 0 0 0 0 0 0 0 1703556.182 648650.9533 888102.4585 0 675127.4885 551177.5594 328970.9354 0 558957.0597 0 583701.6379 424827.9353 1020918.03 0 0 0 493722.9245 438278.9352 0 544654.9448 474390.6654 781615.5308 438424.9681 0 634152.4558 1164968.47 586342.4914 550739.4608 453483.444 429027.5873 562279.7714 647626.8655 324367.7424 560814.2408 819241.0977 0 796575.5368 0 0 0 0 0 C10541 Wedelolactone M+2H Unique NA 158.0275 86.7 4 158.0374_120 0 832085.2754 5304562.289 8712288.764 10004361.98 9907001.698 599617.4202 1539590.552 3311574.075 5304813.062 6872189.077 4552981.079 5381903.965 4716410.722 1302822.149 6626417.579 2653820.208 924624.9675 4893150.644 1546648.195 3956440.981 6686949.616 849444.122 1136199.825 10974830.49 11641697.66 1169493.32 4504509.075 3292019.607 3416205.575 1942479.933 1746556.172 7370467.753 2408681.575 4665469.8 4283144.615 3098588.091 2598129.278 1012654.766 1561201.882 1509932.964 4514043.279 9187367.813 6891105.854 11715301.27 11282149.59 9309769.21 12911471.18 24387554.96 0 5732571.221 6182409.876 1863328.666 1153108.038 4389179.192 1900126.282 1266304.05 2007045.329 1596947.883 3061398.109 1815687.465 1954884.317 9054717.722 2157377.875 4733698.422 1603541.712 1679923.005 4469948.869 2150747.589 1674514.715 2307813.942 4041116.848 1212312.969 1110062.263 2300060.679 11575729.77 3911902.108 1112128.179 2928044.334 4766663.065 3950095.005 2372609.9 15407860.55 8181366.218 6913403.09 7918302.604 7448618.55 3163922.47 2015514.235 10741963.75 2811361.92 7227431.375 17771120.31 16788863.96 6640814.656 6510629.521 0 0 3754817.544 3685641.489 0 0 21528054.34 1767802.68 3947326.967 2962605.979 2958097.073 2285796.729 5864783.973 2957404.432 6920172.45 1765103.084 15654411.46 8076858.247 1766235.589 824183.8227 2500414.338 5548905.992 4480756.747 6610810.331 0 0 2242434.868 3509601.773 4903812.16 8819476.533 2028983.193 4036725.654 11297785.07 6826459.57 9800809.976 2943236.684 5153609.561 1849109.03 5497272.915 2534764.252 1708786.914 2962235.906 9692266.618 3195304.373 12860977.99 12301300.01 3543069.612 2946620.123 0 0 3852240.56 3765335.192 0 0 12075247.55 0 0 0 2705392.008 3098255.93 3317566.194 11143228.12 2204484.071 3780739.495 10584159.87 7916314.199 18076656.98 7628272.874 4718376.34 8391468.308 5287390.773 0 0 10294443.67 9146892.737 4166744.204 157623.1046 9481571.497 10492375.73 8747123.157 8844684.424 3497672.282 5101761.787 9030101.147 2274423.112 7572205.447 4602317.279 4905862.723 4075449.771 8391458.53 9005045.219 4202324.03 3532650.766 0 0 C06648;C07498;C07590;C11185;C19168 4-Chlorobenzaldehyde;Malaoxon;Rofecoxib;Nuarimol;Benzoyl chloride M+NH4;M+2H;M+2H;M+2H;M+NH4 Multiple NA;NA;NA;NA;NA 158.0374 120 4;4;4;4;4 158.0403_63.3 9659537.691 48057027.92 31195940.18 30513050.01 3304250.081 7680000.29 1944145.244 9185802.526 10662543.5 6784151.858 7800353.381 3112110.507 2550896.483 1633374.298 902498.2627 5717423.831 2690016.391 4526043.405 11300469.37 10774009.9 2691413.349 11626505.71 2359118.894 2827406.759 3230074.016 3536174.229 3274442.333 3508697.531 10027670.5 3583807.284 2628524.348 6253579.198 6445755.725 10174806.12 9667893.813 2778299.601 8036047.616 9111831.998 9120717.071 10092547.45 1677410.437 18386691.01 2777014.313 3206368.888 1917891.12 1660972.512 21427768.89 23405855.12 46694388.11 39495572.8 26371835.22 26324079.7 995790.1392 3501380.904 7666319.824 14533262.28 235027.4278 3038702.472 12540917.19 13339393.66 8975569.621 17256790.69 7422073.032 10129420.46 3230687.504 3003936.717 5357123.145 4607519.249 0 10427654.72 10304142.94 3936952.647 14800444.79 5397040.309 882687.4511 0 5084514.121 453809.2488 4022086.821 12324581.67 10828140.7 2003524.641 24130112.84 0 0 9772756.089 0 0 4955552.519 11411544.72 3957701.921 4917196.512 0 1970369.751 12004423.67 11717309.83 33140680.82 38013998.45 13763188.84 11296561.51 19510787.78 0 13612621.31 14668748.32 15528787.21 5995922.778 8439082.541 6401866.582 18051960.72 0 5439009.582 0 5418518.739 10419324.26 6687440.797 0 0 15763520.75 0 21613525.37 6182030.266 0 0 19382052.54 8248023.322 0 20852356.6 13765357.97 0 4386497.734 0 1732113.423 0 9356769.038 10092602.66 0 0 3958079.35 0 0 2373514.083 14705943.86 10692200.64 8695914.79 34816038.03 34269081.56 17668885.13 13671640.47 0 6305888.141 22696514.79 2224488.725 15727890.43 27655517.5 1314734.069 0 20223595.14 0 6937628.557 9999323.371 5323188.58 0 0 0 0 11152384 0 11688506.74 3897493.897 2803684.927 0 5608237.426 0 4885758.494 15726749.39 7837217.955 3862214.233 4680500.391 0 0 6366219.486 0 6574150.923 6572095.251 9003696.225 14742499.11 5834264.738 11483752.81 12245395.17 37523243.52 4360533.736 C00341;C02569;C03190;C05308;C06939;C18051;C18052;C20664 Geranyl diphosphate;Neryl diphosphate;Neryl pyrophosphate;()-Bornyl-diphosphate;()-Bornyl diphosphate;Linalyl diphosphate;LPP;Dantrolene;Chrysanthemyl diphosphate;Lavandulyl diphosphate;(-)-Bornyl diphosphate;(2R4S)-177-Trimethylbicyclo221hept-2-yl diphosphate M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H Multiple InChIKey=GVVPGTZRZFNKDS-JXMROGBWSA-N;NA;NA;NA;InChIKey=OZOMQRBLCMDCEG-VIZOYTHASA-N;NA;NA;NA 158.0403 63.3 4;4;4;4;4;4;4;4 158.0482_118 0 347961.0275 377912.4844 402487.888 770791.8702 1688976.223 569951.2214 1251190.288 1529761.922 2174776.73 2082409.687 2010613.634 2022478.698 1810822.952 1298641.184 1797457.147 1767830.603 1058353.068 1638571.359 947471.7748 1536722.584 2396955.417 400852.8873 855812.6283 1680036.571 1465671.141 1027601.809 1793280.319 1654583.256 1873459.545 1297901.373 847942.02 1519396.639 966756.3127 1096320.312 1100996.028 1231672.745 826351.1797 829670.8539 1014102.824 1014316.393 1542985.667 2358600.15 1313549.483 1601559.175 1454249.293 260869.1326 0 364571.3968 279476.8862 0 232209.0428 654614.515 830675.1902 1931527.085 1117259.872 949507.466 1566227.33 1721567.644 1608923.888 923808.1861 1219441.765 1948623.174 1368559.111 1440300.013 1176979.694 1086872.667 1310663.814 1380580.795 1483058.818 1107627.174 1740466.199 425582.1632 429604.0968 1476573.564 2083440.143 1330887.704 617597.9187 1334025.175 1976638.616 484243.1687 1570555.668 2187919.162 1123975.987 1376318.33 1796918.314 2010517.138 693659.302 1214157.349 2226042.621 953187.9432 1628154.835 1796773.271 1683321.502 0 0 233478.1729 238674.3705 283621.1996 0 523260.1127 463974.8712 2193944.173 1039907.289 1036703.47 933157.0823 960551.947 1631220.702 1937595.077 1532156.488 1921057.938 1006042.78 2540141.503 1466023.071 1387649.748 1077513.491 1420735.924 1540780.516 1753683.931 990109.8488 540460.5836 522160.2083 1685513.293 1526233.011 650752.042 858202.4397 1359305.31 1281113.683 2600597.308 1224831.097 2633920.336 1721011.616 2146092.746 1210680.148 2038718.143 1141578.323 1084955.78 1269050.425 1019599.615 1373459.864 1172226.035 1400431.134 0 315364.8503 312821.6595 376763.1203 0 0 307967.4648 491906.7265 1360065.55 867639.2655 636598.7913 730931.7054 1716362.359 1548190.116 1754921.718 1845519.783 1285696.042 1899366.032 1691766.41 1986294.313 1865718.248 2105805.552 2271158.335 1606125.144 811697.6828 390417.6456 401960.3921 1712422.66 1704421.71 1831994.316 771102.6939 1884847.061 2263268.033 2124907.73 2136606.706 1224850.213 1392227.009 1257321.986 734087.0397 1101081.097 856299.5816 1105713.998 1258368.402 1071444.693 1049907.909 474629.251 0 0 441155.036 C15996;C16789;C19360 7-Cyano-7-carbaguanine;7-Cyano-7-deazaguanine;Toxoflavine;Chloroacetonitrile M+H-H2O;M+H-2H2O;M+2ACN+H Multiple NA;NA;NA 158.0482 118 4;4;4 158.068_51.6 6402970.613 2567533.803 3860602.356 3607027.362 12751989.19 12350264.36 4795168.551 5137273.774 6420764.72 6578586.533 6630905.354 5121788.539 5953561.493 7747067.338 5279023.277 6838675.561 6731658.334 5822154.981 5629564.009 6137825.062 7261209.487 7851441.967 8040183.124 6543104.643 11166027.16 11822836.13 5670951.746 6338583.441 6685232.388 5807837.535 6088748.632 6351052.162 6619459.69 6208682.008 6180400.43 6012556.379 8006799.492 5978620.266 5075239.225 6142347.164 5366222.415 7402379.547 7490746.22 7094551.54 10727418.38 10666603.26 3252505.309 3079886.572 2180928.94 5039165.468 13107391.51 14364102.57 9695706.16 9402856.462 5547650.404 5317652.851 5515013.292 5539298.764 5506307.698 6104354.318 5258121.566 5655961.941 6710634.593 5484772.735 5553605.773 5001950.225 4800174.45 6130175.286 4655830.917 4976738.464 5561527.169 4995020.635 8022232.153 8159303.488 5277016.916 5749640.026 5200377.346 4983977.762 5195790.992 4770517.008 4726683.018 4982315.489 6510555.125 5124760.496 6018842.672 4975878.824 4804885.029 5099211.232 6520044.066 6798559.244 6488733.993 6583093.891 9961164.508 9760224.832 10804850.67 11703509.84 4387464.372 2660156.595 6816477.746 7425900.398 9859135.321 10074232.51 4256360.37 3880545.731 4951929.761 4490056.015 5000671.867 4073627.372 4851893.954 5205070.968 3335005.979 5339942.503 5699864.447 6094527.454 5740464.928 5723657.51 4376330.745 6073169.684 6012025.542 4953004.6 9447563.741 9524233.283 7143524.313 6621925.841 5691978.143 7055135.396 5097593.507 6429371.071 7075278.765 6063544.813 7071319.114 6776860.686 6944823.971 7294490.853 8005210.775 4501159.265 5772918.374 9232748.379 8553714.315 11740572.95 11977555.86 11438027.53 6005033.405 6179735.128 1891140.557 2033997.639 2266971.544 2098746.209 7670764.887 7605248.268 7409655.495 6158256.3 5217173.124 5283781.108 8042925.838 7303368.894 6368068.711 7065045.78 5800520.69 5226709.705 8945596.513 8158151.912 7007197.28 7121556.739 5376014.726 8611847.587 6730704.984 7161247.736 6830577.201 8155670.63 9396217.607 9223900.131 6800337.076 6789914.356 10016875.36 7769336.228 9320565.393 6837125.863 6206118.72 8054116.131 8173499.58 7187138.593 5615217.312 5892973.82 6721399.818 8560762.499 8548570.36 1960189.603 1984023.438 2099604.253 5130068.727 - - - - - 158.068 51.6 4 158.0764_51.6 592359.8826 0 172947.7727 109265.0554 1364087.267 1116441.752 383612.9466 346567.9695 420071.751 390548.7304 1320875.724 302778.8009 392437.9444 816673.5152 354744.1176 564911.9705 436282.6677 435767.3627 1938094.957 408799.4997 635200.3488 655644.4583 2217351.777 984062.5106 1157846.344 1124717.614 382225.861 568657.6356 475249.2657 5397041.491 535641.0826 541377.8119 374010.1837 491685.6061 730935.6037 271944.5482 541193.342 870208.2506 378944.5758 348994.5679 323200.831 502255.5896 526928.9746 512514.3247 1045564.708 1008787.177 63983.9241 633177.2338 94774.90823 0 927113.079 990985.8807 881769.5317 830098.5957 254936.0876 979118.4436 1362802.815 1544453.72 1134938.085 346640.9916 1314702.048 1382073.928 358689.5935 287935.207 325724.1081 260184.1321 285908.3787 397877.3616 216373.6054 1217330.586 324749.8699 1219148.348 717146.2016 694738.3399 1310031.896 238946.9615 787837.5245 254289.0161 256011.2277 2044575.04 567494.5704 3238925.382 369491.4456 228200.9112 1352163.782 250667.2501 189216.4757 250045.7862 428426.1705 1329795.287 335167.9891 412516.925 820693.6995 793097.4172 580522.3792 911960.5976 461128.3173 473143.1495 408446.2482 405421.5146 769702.9799 706511.3406 154623.6868 3671370.75 242952.2075 611346.3821 147595.4204 1928662.387 248238.6233 187426.6053 2363128.945 247130.7542 370534.5328 277600.7061 227766.0176 215684.6082 143190.9422 311887.8092 273089.1828 240122.1443 688122.7981 622954.6143 379523.7133 3036485.041 232222.5973 333820.6802 1265091.916 1660899.101 310026.8354 267999.332 461697.8531 1566827.328 2193689.394 444925.4069 1041332.677 983501.3436 274745.5394 701181.3489 500995.7073 854638.5035 966544.1736 908809.4645 261603.6261 297008.545 763994.0676 221317.1606 1226616.671 283844.0943 567623.7154 518569.895 403434.4712 392061.3002 395398.2638 358270.6216 572862.0753 446495.5043 1602960.209 407734.9462 437280.9534 394781.3099 481192.4536 495107.6853 1372713.312 3928677.521 0 493542.0691 409365.9462 528384.6348 518846.7579 453003.9366 1075582.723 520984.0624 1562821.085 453081.0558 510316.4605 3880461.714 522219.1676 479950.8819 2252484.384 512220.0123 575747.101 457175.0813 880449.2661 1226352.741 452503.8591 631941.6355 598925.2629 278505.3836 201513.085 529485.1407 371834.7453 - - - - - 158.0764 51.6 4 158.0813_250.4 1176368.065 585591.639 241850.5484 1108500.212 805868.7218 591242.7161 858815.3879 466466.6399 953049.1133 698188.9707 682275.4226 1194538.721 597329.8349 758470.8827 454761.6823 566132.8582 555559.9751 432681.0181 743718.7038 837465.1216 647604.4785 571058.4668 436107.9448 704085.11 920308.245 827343.2093 759988.578 627258.122 310273.3127 699106.1229 909433.1185 651111.6842 685905.7228 281592.3076 662777.4882 406903.2953 667886.0484 373962.9971 524431.7285 755485.0678 732908.3639 685572.7762 601744.0523 327391.3273 844272.7795 728743.7156 667672.2528 830114.1018 547872.9103 1225782.682 966294.7357 1147054.416 1028311.574 836106.1149 609010.3341 864991.4737 1191859.509 765400.1125 778899.5434 900795.7057 549890.0742 570017.5756 1053973.201 1450939.301 474008.2978 840443.5412 654830.9469 373586.6031 467727.7022 401784.4538 647798.7292 468197.6807 535376.2684 560888.2005 489285.1747 454993.346 434148.283 542487.1975 482974.5256 438459.3768 508280.6633 756029.4513 548300.963 527910.4225 670382.0256 828130.5056 558273.8379 348542.0735 562742.0682 721376.6952 608981.998 390492.09 788740.1831 461459.9866 524138.287 360924.3752 447240.9907 628827.7591 454477.2021 546933.4508 565585.1196 768370.3865 785514.7182 963879.0079 623687.1862 788027.6249 609498.9281 749951.0852 970990.4322 507129.4149 927285.3884 698564.4822 542575.0328 414601.1363 686522.0633 331116.8803 931698.7444 530197.2884 436186.9035 451917.0893 836556.6359 553548.398 742432.3055 596103.8125 512624.8469 579684.256 789795.0021 1088139.907 589689.4909 886811.5153 377515.5161 487169.4067 616563.5534 618573.8788 664473.5957 109574.952 694110.8382 556704.6903 730496.5071 603627.8826 312214.9382 674452.7859 546076.8243 1034527.295 727942.9055 884744.7406 750063.8392 549321.3465 755430.0598 743626.6217 789396.3487 686822.8845 763208.3831 385301.5104 429795.7487 863365.2503 988394.1455 833443.8514 660328.4062 496802.0466 771617.2598 542200.5426 573385.7449 637440.6214 701722.9106 484251.6521 263715.2659 162966.4965 523327.5357 457312.2359 881927.2501 652597.7227 1012122.369 587607.5778 355778.3084 339061.2278 678627.4881 692371.1251 754024.6853 785276.4036 534498.1733 748363.6372 785710.5551 457635.3776 678926.8099 316530.7417 682180.2497 941425.7829 531678.8851 794984.5888 886076.8577 C07411;C17361;C17724 Paramethadione;2-Hydroxyethylclavam;Hydroxyethylclavam;Ethadione M+H;M+H;M+H Multiple InChIKey=VQASKUSHBVDKGU-UHFFFAOYSA-N;NA;NA 158.0813 250.4 3;3;3 158.0821_94.7 4101323.108 12444678.28 7575286.994 8001344.168 2144127.254 2097637.856 252425.0974 673683.8184 1432452.482 2340404.276 2245523.087 11128218.19 7258912.085 1377591.715 1297789.581 2387195.259 2375679.634 928308.0429 916525.6899 770607.7142 1358078.447 1010198.331 2385747.56 2660022.057 1743811.188 2108937.275 2301179.846 1201831.774 3781109.878 704989.8079 3457246.736 774343.6684 2946997.34 3647412.845 945659.9106 5126056.671 2962188.25 2647890.023 813746.1371 1346019.659 1872633.875 3256670.741 1921909.243 981393.9345 1673373.428 1899205.17 7075829.154 7128268.413 11705945.97 10539364.56 9915522.047 8956459.224 1225938.738 1161728.931 2684321.727 1120866.353 2571730.311 1021295.6 1333566.377 4834496.187 1515476.352 1484420.005 1219419.209 1981754.308 1857567.46 1413598.689 1099756.393 2648714.629 3301118.684 3089533.353 1694224.455 1713500.099 1199155.891 1633085.418 2055904.81 2266002.278 1771230.235 1336444.868 1434114.292 1383426.212 1954716.11 1304299.231 1611269.414 3150383.314 1418152.943 11198275.44 2104440.153 1804367.488 1286323.551 1784595.598 1277270.231 2523815.604 2393464.877 1639934.756 7652859.539 7777262.755 11253876.93 11004563.84 8183611.894 7565492.795 1106730.34 946689.8723 1368615.079 1126428.323 8676232.461 1113919.374 1682015.723 764510.6624 1076946.929 2593388.836 2936068.339 647448.7996 2193748.659 1914492.553 2308578.012 1015143.871 1925670.941 1265360.58 2353175.559 1251664.097 0 1073820.856 2761683.346 2051534.724 2172548.204 4023401.595 1061229.447 1234524.74 7978252.228 6069231.526 1257157.785 3501123.872 2742378.101 874532.5728 7676204.678 1019097.817 2038228.651 1635451.686 1058529.657 524043.0131 1639359.509 1527999.584 7522265.876 6517647.286 10086837.02 10096504.03 7631461.914 7632054.532 839144.6512 1059894.573 721341.0383 642451.9287 961684.3601 514249.9658 1686358.154 2110513.022 1502821.988 6181734.522 2514384.938 3587666.943 0 2399107.331 859901.6966 762833.7597 1901049.715 3480806.712 1727280.067 985608.0556 719554.8133 1319493.789 1251019.773 2145647.989 1188872.447 3296695.993 4334031.431 2947619.857 2142429.788 1899315.041 2151922.688 1818069.119 4262136.533 1716873.786 1523751.752 968968.4924 2723132.697 1583024.109 1928176.191 7577267.564 7281410.712 9361209.383 12149475.4 C00135 L-Histidine;(S)-alpha-Amino-1H-imidazole-4-propionic acid M_[+3] Unique InChIKey=HNDVDQJCIGZPNO-YFKPBYRVSA-N 158.0821 94.7 1 158.0869_270.7 2291587.728 1492205.825 1030810.514 832963.1575 733653.0573 1293351.551 673781.026 1373107.003 1007427.491 1460448.582 810659.5485 1068469.623 1031763.662 1640562.25 1283527.412 675086.4883 1352079.965 896989.1269 1041159.245 785707.2956 1029822.321 1064854.723 605121.468 817234.2096 843212.909 841480.7638 1494816.214 2024527.597 2207910.003 1481327.151 2159914.736 2266342.549 1631444.613 2023055.475 1922935.346 2035557.684 2119705.963 2076522.983 1693549.305 1330223.637 1448544.532 671933.5829 1222166.137 1177631.683 1277167.831 1073341.565 739338.2385 873978.7492 732292.4874 634949.0289 676510.7281 955807.3102 1492839.863 1299121.263 1437652.234 2027596.565 1522653.267 1096559.03 1462260.587 1394614.821 1298793.43 762808.2776 1088538.684 1414994.677 822150.7791 1568052.656 1365592.755 1133274.071 1815253.964 1202908.601 1383491.633 897175.1147 1279665.176 1391480.955 1822147.498 1402617.108 1554759.654 1644339.707 1554309.115 1355496.13 1550097.287 1594853.974 1517632.043 1347083.125 1711292.299 1731843.48 1065215.967 1405441.2 938790.5268 875632.0985 1766735.063 954559.8758 1602631.686 817519.4358 762564.7177 1298938.825 1742400.368 585173.2951 724909.8313 1295070.115 1276594.095 1936787.301 1379208.808 995194.1213 1562212.892 1296893.539 1453332.401 707929.0525 1464959.95 1829075.375 621150.4978 1433847.889 1475365.352 551309.1875 1421533.333 1520409.441 1132246.926 873018.7117 1109750.333 1619149.253 953339.4333 812248.306 935765.9162 1181077.842 1462857.236 989373.9005 1242534.083 1446175.84 1390071.322 1425477.554 1263692.159 1208098.335 1092285.317 2088312.966 1183332.257 1111996.71 2071811.736 2154708.692 2312886.086 2145203.783 171163.7088 1918170.297 1034881.129 1513023.32 1610872.684 549383.0908 816190.4674 1144031.448 1021871.158 1482532.332 1349712.139 1836711.178 1129738.593 1881863.291 1667137.382 1591174.635 1791971.678 976840.6058 1462683.421 1663647.525 1664234.493 1656609.461 600081.1881 373903.4897 511420.6459 1095793.756 1270376.581 608579.0325 1997903.828 1295319.266 1480587.348 1390511.309 1083905.04 1894213.594 1681530.96 1745546.295 1386791.179 878894.327 1070039.387 1697404.115 1678202.606 1642761.173 1457659.457 875870.9185 1584193.531 944675.7768 597603.0699 1121361.615 1267742.864 1109191.571 1130450.943 - - - - - 158.0869 270.7 4 158.0869_91.1 3833843.761 876009.2848 793199.4433 704481.4776 1555314.193 1313138.055 1460862.726 1098181.573 1255739.758 1070846.829 1297162.258 935033.3357 1124448.419 1155678.784 1247088.525 1400654.753 1497826.358 1045985.641 1067945.974 954960.3049 899255.5013 1425967.384 1176323.466 1072209.359 772934.9473 958156.73 1337916.971 1877011.631 1110923.91 1563830.18 1522491.124 1462413.005 1383758.727 1539407.777 1605906.17 876551.4371 1029011.327 1548545.844 1224185.695 1329688.35 1230569.639 1177350.813 1245978.203 1188534.434 837400.6793 694235.6659 947771.9229 637237.2442 1270165.979 1502532.642 1854448.149 1240703.94 980211.4572 1376844.464 1672716.56 1913344.454 1170124.297 1560045.331 1037298.886 762778.4834 1517261.936 1316217.987 1769524.034 992400.0632 1617305.82 1194769.362 622070.1125 1413618.999 501078.0543 1025525.538 982829.1094 1513349.59 1754745.169 864831.2627 1519976.555 1383445.122 1139702.135 708817.8882 1344020.323 1272220.559 1649659.044 1133299.323 1197882.716 1240020.828 1113203.842 1229494.127 1254568.365 1006888.029 1512175.777 1010513.173 973234.2401 507530.6539 854556.3257 1581148.303 1158816.648 1218503.901 1402537.025 886578.2132 1094140.242 455967.0841 1733779.571 1317650.938 1458848.492 714170.9907 463799.8151 1487039.501 1179982.757 1230172.699 1500608.26 1909213.674 1470763.648 922185.9828 953322.0751 1270439.579 942301.5426 926023.4291 962695.3747 1280567.543 945619.2319 1617736.279 992822.37 1169911.926 1193565.286 1484029.062 536566.1987 1430111.626 1107783.399 1205062.828 1219730.291 1264178.655 1507807.171 1321642.112 1322666.828 1686090.175 1496651.202 2069337.04 1370366.089 1875480.235 1642222.607 1206811.587 990988.3205 1187163.377 1964235.978 2023948.427 1768893.684 1177564.813 864914.1531 993266.2385 0 1734996.707 1429170.691 1546200.744 1132585.731 1384222.393 1398467.389 1384055.475 1443888.654 1496628.72 1117880.962 993293.8249 851449.1742 1616714.07 593306.5109 1381057.55 537343.2297 1203343.737 556594.963 1838198.759 1949316.12 1691056.514 1551157.906 1665007.523 803973.7194 1737698.578 1218058.501 1058523.35 1371557.021 1426348.479 1053347.095 1408447.681 945569.6923 1052703.411 1487887.818 567845.4308 1605860.207 1157825.72 1045406.999 1584934.897 1585064.033 895858.9366 966587.3573 - - - - - 158.0869 91.1 4 158.0924_38 56754.70628 103808.9351 85185.22061 93388.28022 7898487.264 7667219.292 107194.7211 695991.8582 4520893.487 52178.78814 1067126.713 207382.2092 88965.19532 76561.99569 111062.7136 141147.9126 85014.73336 93045.79252 557828.0829 42223.19022 1078606.103 99298.33675 1155595.22 1016832.47 8527190.523 8916259.325 69831.28011 1864862.784 1665566.72 62565.64818 65936.55437 86935.23692 1068386.704 1031470.918 60442.37576 59157.16419 1985293.868 2414020.375 341336.2609 3202388.474 278024.7109 106294.1146 1810394.378 104208.9244 9884910.882 9506342.43 88381.60435 98715.25018 82410.7676 139194.2215 111548.5334 99941.12811 7404607.994 7858395.516 72627.55675 94921.08454 138150.4801 2482922.178 126377.7747 2024980.543 22250.44714 215512.8356 1330866.728 313816.3667 1351565.262 1102387.072 358365.8885 1283672.404 92117.42756 525250.3954 1533911.017 67047.91918 7504639.973 7390120.726 77904.27046 2682979.312 3187209.533 76981.092 71216.06047 77182.78848 108930.6495 1179311.913 664791.0006 1915068.09 57979.91813 1953410.137 94229.1746 631561.1253 44844.24489 77679.44712 83739.81993 2631795.037 10160545.94 10487565.7 444456.5457 93639.2503 85842.08876 0 0 0 7364169.349 6852600.924 1490096.831 0 0 0 0 0 1851701.459 98089.95864 2427302.969 0 0 0 2843216.638 2573314.154 0 3495319.222 4440672.628 0 6537726.718 5574989.967 0 2050998.039 0 0 0 7431908.735 0 0 0 0 0 1606963.42 0 0 0 0 0 2835793.175 9279274.907 9771574.058 0 0 0 85728.78385 50776.35706 70419.77914 6452423.781 7172633.163 1201525.805 70296.93818 102366.3791 3294973.462 2560652.875 81743.01218 108777.1665 21074.68553 74952.96828 3033082.503 765968.3415 900565.0601 63149.50263 101634.5014 148473.878 976297.1071 2503662.621 7094982.173 6878016.021 102416.4696 146612.7779 114358.0816 632303.4651 3617507.306 1727841.667 314302.8108 111091.665 234391.3884 43624.94607 83914.79262 2124753.524 63680.62082 685751.2082 97363.2935 119376.0752 10020201.46 9899717.54 89998.79916 129278.4875 97229.71886 98375.43939 C00037;C01837;C06808;C19445 Glycine;Aminoacetic acid;Gly;Nitroethane;Acetohydroxamic acid;Methyl carbamate M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple InChIKey=DHMQDGOQFOQNFH-UHFFFAOYSA-N;NA;InChIKey=RRUDCFGSUDOHDG-UHFFFAOYSA-N;NA 158.0924 38 4;4;4;4 158.0924_91.7 5039381.631 4550477.964 6217460.184 7534265.923 5461812.179 5229007.905 1080255.307 853959.8937 1375368.379 1476609.018 1982740.43 924086.4544 3072093.8 3560028.352 1804974.203 2976178.743 1184723.696 493316.7358 1354038.288 1684996.392 2246309.662 4488670.474 853906.7719 966656.6632 5188498.68 5488979.21 1675564.157 2324852.683 3184147.364 1951905.6 1903651.355 1524198.283 1062036.673 942530.0194 2207797.052 689677.04 2323278.889 2136296.263 827349.4454 2046035.571 2613588.024 3301774.893 2746798.196 2436499.698 6348985.054 5338781.299 6867771.665 6586696.875 6374331.585 5804072.613 8241703.297 8325158.009 1980563.533 2046758.124 1777087.287 1882276.29 1746425.421 1316327.772 2069128.555 1761298.214 1609439.162 2703661.11 5276206.889 1702383.846 1803000.353 1330500.854 813544.8683 1290890.221 1643184.253 1148001.973 1285641.748 1232698.026 1770338.947 1836410.633 2122405.392 2322941.238 1758957.507 1699607.037 2777675.435 3325795.927 2471299.189 3031967.448 5232904.017 2824656.138 2958740.564 3169547.466 2092625.476 1190724.225 1991298.662 2976176.566 1483010.879 1190914.092 4622251.507 4869387.898 8030484.028 7558774.511 4675084.614 4844423.55 6819271.943 6614314.792 1395732.736 1305349.296 2558473.509 730803.9965 1609375.292 1360893.446 1754765.445 2036940.117 3346148.985 3762743.149 2972494.522 1909723.094 5501981.072 3354477.462 1519376.393 1171363.435 1407887.701 1328608.386 1948855.229 2349404.533 1275196.597 1215181.649 747909.4122 1929684.952 157232.3213 1901752.567 2603481.14 2036108.139 4286589.921 2881044.391 3465529.456 1552728.144 2668919.032 1281125.786 5602418.821 1323531.119 1532745.321 1728290.428 2939741.571 1936609.754 4933368.03 5039127.474 7924481.943 7738913.418 6589794.183 5011149.163 5933796.896 5580640.053 1510098.56 1445868.097 2012676.441 1355881.132 1439411.356 1370530.771 1984107.158 2463436.766 3281274.245 1643218.29 1323344.969 1852384.301 4580537.143 3688172.144 2791098.248 1546647.687 1648426.427 1586990.713 1229021.452 1324297.367 1433174.014 3743708.13 2320297.149 1302669.707 781595.1906 2925351.706 2728803.973 3655937.195 1633049.465 1090519.268 3048982.348 2184113.848 3170986.366 2106813.953 2538927.37 2880230.993 3450050.813 4128778.003 3544773.055 5341433.749 5140085.62 4406126.33 12536859.16 C00037;C01837;C06808;C19445 Glycine;Aminoacetic acid;Gly;Nitroethane;Acetohydroxamic acid;Methyl carbamate M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple InChIKey=DHMQDGOQFOQNFH-UHFFFAOYSA-N;NA;InChIKey=RRUDCFGSUDOHDG-UHFFFAOYSA-N;NA 158.0924 91.7 4;4;4;4 158.0965_11.3 1178453.503 418638.5119 256832.7285 265986.1524 266075.3074 276420.2457 250286.177 276156.4302 270365.1765 275224.0389 253385.922 272057.9055 254151.6473 293091.0203 297015.4058 287863.7199 275546.0745 268520.9012 261968.267 244958.0776 249492.6451 267587.2933 265283.1658 255893.038 272673.3012 258060.2178 261601.0456 296056.4244 266472.0734 257132.1713 273259.8475 266412.8105 257013.8193 253890.0911 271203.0252 243824.2619 263118.2452 262166.0417 267203.2141 266507.5268 266101.3761 283089.494 282304.6516 291353.9744 281920.0511 264200.271 237242.4307 238254.071 258712.4573 263305.667 180444.8525 241288.7041 212156.2295 322791.287 369541.6759 466743.5624 516356.6633 356634.1319 350226.6961 264970.8763 212723.8487 264312.0326 475239.0258 522811.8834 206592.9825 182886.1941 189661.424 287892.8442 190824.1745 196541.6344 380760.8425 133963.7931 451493.1413 320096.544 374974.6022 300119.8245 480347.5984 454455.7658 263178.2423 376390.7541 519750.7943 452710.9161 306731.4294 170401.4685 239060.2197 178225.0561 240933.9421 271027.8941 245311.9946 308369.1265 185147.2588 226589.9741 197382.2031 256459.4848 342230.7955 284093.271 149114.3017 243972.3923 189029.2227 268445.9645 251204.6759 422400.7443 319468.788 274172.0942 261911.8638 340558.3742 328368.4767 345116.8629 301661.4051 384085.8803 484658.5385 431983.177 447107.6159 416939.9355 458750.8607 340751.6468 272415.4864 297288.1836 254136.9301 206662.7746 0 177826.2735 201086.4597 326275.6432 187911.9012 249225.0613 280935.4917 475820.6055 330787.2433 264572.507 332103.5555 265870.5213 302971.9992 177142.3858 323822.5678 281997.9192 185013.9558 264946.4724 336748.9597 265053.9731 453012.1511 430292.8995 290999.3905 328618.3587 179221.4958 432900.8118 331070.8859 310469.8928 0 187359.6356 270060.068 320719.9791 345692.2618 350170.3733 280181.7282 403544.0367 395027.1032 397504.4074 424477.4974 347242.9774 320401.9144 354964.149 340954.8976 212525.1577 291309.7931 240795.7117 245576.2847 219976.2743 340079.9195 367032.6053 399464.4063 386123.691 245696.3092 228478.8048 293093.9562 342081.927 350559.2524 278961.0797 271680.3978 263857.2055 372554.9293 227679.4421 366292.0546 349228.1815 302801.5321 318630.3538 284526.6125 104077.0847 170142.1313 199216.849 180482.2358 C16991;C17567;C17717;C17796 Magnocurarine;Lotusine;(-)-Lotusine;D-(-)-Lotusine;5-Phenyl-13-pentadiyne;Norcapillene M+2H;M+2H;M+NH4;M+NH4 Multiple NA;InChIKey=ZKTMLINFIQCERN-UHFFFAOYNA-O;InChIKey=ZZGANZXITREHOP-UHFFFAOYSA-N;NA 158.0965 11.3 4;4;4;4 158.0997_248.1 680208.922 751059.9411 621927.7849 964897.6932 829580.8307 810134.2399 464257.657 815504.9188 860347.2089 481687.1397 624555.8097 711586.7452 641391.5437 776103.0361 338812.6591 34226.17481 526226.4807 944999.0557 865177.492 899685.1738 1227433.404 1054237.593 1009353.571 1534955.617 928577.8629 821713.6603 700524.7419 1472686.749 1128218.206 1328536.554 507875.7365 716389.8236 1019880.725 1142748.674 854554.4613 1256529.468 756728.0227 1328887.838 749243.3025 1062269.576 1236968.512 796067.0441 1303105.198 1618056.401 1155804.014 692261.3869 1132870.206 678088.5418 1045233.901 1457088.398 1377549.131 1340176.292 1106372.557 1379757.364 1211917.285 1129872.071 588773.1412 1802973.02 1444411.465 1180244.736 1111309.746 864457.4877 1492068.454 240649.297 755048.5596 1237191.465 1158020.191 1094335.322 928781.7785 933802.5267 666127.4165 712045.4328 667736.0703 966820.8777 827621.4202 581400.8367 665649.8561 805284.2644 763165.15 1103386.836 904879.4087 712855.2933 791374.4176 808998.2236 735133.2383 803438.7672 502328.6166 892340.2655 706222.0177 847548.3623 954710.0448 554113.2109 575129.7434 326653.6138 692319.0882 505929.1345 507156.2379 626807.0783 1190339.746 855672.5052 1237638.344 1083948.867 1193171.752 1043412.586 700532.8469 901189.6869 691575.3004 1044889.377 799092.9256 762770.9349 844231.1607 851325.6292 566648.1503 502224.0081 972829.4138 671689.7766 955121.6864 1122662.443 585805.601 981335.9863 792187.4716 1152094.578 1044182.408 637013.8641 684915.2901 608906.2073 1329166.347 1041867.897 456984.3841 268354.742 789577.511 616997.1312 1339814.473 325700.4728 923708.11 953671.5043 561054.7876 1344240.258 892809.7359 1200742.428 359108.795 798134.5485 995483.6338 890210.327 478039.3207 867541.7137 972646.6628 310324.5989 777814.1181 1056119.144 597852.2526 827325.7587 648677.8824 1153417.946 1324928.758 989788.9665 907614.7067 1052892.512 1491042.228 749283.2067 845656.9599 1145576.583 790516.715 834297.7856 742629.1651 777715.3061 435327.0244 686232.7464 1333699.899 825563.9619 627520.0275 1117732.1 962363.3829 659098.8684 1044438.305 418383.3958 535768.3628 907712.9931 1020268.261 984366.3957 1153748.545 295208.4666 893110.8934 949130.4599 492500.2735 666573.3648 738169.4856 936426.8118 397103.6027 1544464.826 676377.827 C07425;C17249 Pergolide;7-Methylthioheptanaldoxime;7-(Methylsulfanyl)heptanal oxime M+2H;M+H-H2O Multiple InChIKey=YEHCICAEULNIGD-MZMPZRCHSA-N;NA 158.0997 248.1 4;4 158.0998_10.7 241483.49 426121.1774 339489.254 328583.3742 392883.8673 216791.4173 305555.0193 228519.5087 306257.6037 273677.8571 260770.9881 382685.7172 345895.8667 244774.6515 311455.5963 369554.7724 315061.6474 226131.3391 378086.2462 316804.3448 335473.6407 427023.9122 455456.8415 269283.0386 440149.9689 313619.1755 377635.1361 342453.1774 431796.5209 384904.6078 407561.2181 395826.4379 327219.6247 379380.6634 413446.1021 343525.191 405045.189 367638.6799 352466.0984 389130.9193 389512.4398 484333.2918 475320.8654 445011.7192 449961.4533 426679.566 420968.9776 394766.0011 407181.7557 529467.05 416543.1212 538823.2945 447343.2274 435170.5192 506691.3502 225936.0836 514815.1862 498337.8627 496256.19 324589.1774 461520.2743 429194.1722 470742.1832 456883.7573 457324.0208 446781.204 433041.5999 296458.8587 382124.0636 325815.4744 343487.1271 298366.3536 307590.0254 293386.652 278188.7487 313562.3764 325893.5137 275050.9608 314581.1173 292229.6971 309050.4401 243390.7778 323610.1613 325118.2927 294666.3072 282938.3285 286101.2676 291399.0025 273980.0371 290034.2563 270256.3674 284547.5349 279193.3861 298543.1171 234517.3422 294372.955 252145.039 311062.935 280140.0159 297872.3028 280159.2992 356457.4423 423465.6707 228565.6997 347786.4266 391487.6847 378612.0114 335899.7065 345819.5395 376353.1214 501411.1507 440380.7168 336273.4334 450895.5744 406953.7354 486505.2312 323230.6391 330190.9588 289234.344 465919.9479 335744.5226 316353.8799 225866.9689 296855.8022 331213.887 376960.0833 371402.8465 240108.0769 338582.8271 347815.8106 340422.9961 358381.1719 284603.6194 255648.5057 355713.6615 362306.682 269225.7204 287863.3997 330041.2844 366368.0928 326963.3171 333285.4545 314056.4235 250858.006 334323.0747 281038.7247 400816.0608 321368.8112 357652.2418 328023.0225 392130.8546 407557.6762 348459.4784 291321.739 365441.1728 384454.6288 439411.0995 381435.3543 354576.2312 406378.4877 327623.5705 328304.4023 433558.0924 337767.0449 445817.6659 235991.1175 394583.536 391271.381 254542.2519 345117.4221 327024.0091 401600.3975 352505.3677 479748.8531 260560.1001 318221.4973 312493.4627 322558.7335 352186.4194 295973.3233 282591.2973 271387.4732 335910.8581 341553.7887 270810.1462 341464.8512 305497.3021 312752.6082 321677.0256 317485.4629 356501.4213 C17249 7-Methylthioheptanaldoxime;7-(Methylsulfanyl)heptanal oxime M+H-H2O Unique NA 158.0998 10.7 4 158.1176_241.4 3377030.654 1959321.352 1612232.806 1074336.325 3187074.559 3000260.076 2913033.423 2742020.997 1978625.109 3112562.952 2614087.814 2904757.274 2408871.175 2410381.678 4531133.771 3747381.852 3381448.817 2411659.265 1990551.901 2091923.239 2823786.891 2821613.231 2819157.929 2679416.831 2596807.391 1702108.282 3122935.698 5337153.434 3696030.954 2458762.024 1591889.907 3349247.204 2929996.954 2927734.828 3367958.648 2305110.194 3656445.118 3207178.32 3194946.387 3540085.55 4578295.968 2794280.064 4162962.453 2284382.672 3205567.255 3204609.324 3060549.589 4329007.945 2446446.116 3114542.163 2905964.913 1889314.439 3221458.766 3708674.721 2354023.628 4117979.571 2279214.175 2826397.569 4060854.517 2749161.241 3313008.34 1895271.098 2530527.5 2082061.731 1841452.381 3963147.351 2523268.706 4028342.432 3641201.843 2341792.024 3201389.793 1477137.524 4127783.276 3182487.521 3543840.253 964523.294 2770289.456 3938804.225 2514678.78 2648125.564 2416702.113 2588473.339 2305931.642 4101606.176 3094372.553 2425403.251 4564269.203 3271321.955 2812959.691 3817583.928 1572598.619 3885315.732 3053332.971 4855053.544 2563493.302 2739389.944 3335471.44 3282817.65 824726.7726 3678978.391 3411924.632 2740275.399 1041416.353 2213420.77 3808869.345 2657973.663 2698974.308 1913097.223 3201464.003 3896884.469 3175886.822 2180688.124 2099411.305 3671049.089 3517020.088 5486135.477 2171697.288 3858891.231 3789464.557 3019681.791 3996695.141 2828422.602 2587028.41 885934.1594 2932396.37 1947932.667 2793889.239 3096793.225 4380158.994 2426812.959 3127703.25 4541246.361 1983105.174 3593590.457 2533682.978 2937212.341 3013846.787 1283009.644 1818153.196 2508584.419 3783309.164 4287763.694 2808749.079 4435076.947 4726302.753 2369750.495 2605854.699 3244678.956 4169755.527 2238590.484 1032630.043 3484503.782 2733955.108 2030045.45 3248979.673 1837081.741 2802980.671 3887004.295 3646359.003 4160678.479 3105310.277 2461065.175 1377370.699 1463388.244 2076115.266 3441729.611 2488264.91 4671680.515 2713692.799 2038088.582 4154579.787 3714712.488 4494119.457 2583238.036 3510096.237 2793594.025 3417168.828 3661684.093 2267071.397 1418838.854 1502364.874 1574719.735 2532127.16 1164219.997 2785117.905 2584109.782 5198880.99 4687600.764 4275627.713 3461867.248 4692453.052 - - - - - 158.1176 241.4 4 158.1176_45.1 39621593.62 34047371.69 22869023.13 15604730.27 24090730.56 22942426.45 2490043.808 3915169.206 33417489.49 11926311.91 3193745.387 6196148.629 4123757.937 2527587.754 8444223.766 12409161.37 6776188.777 10954387.19 1649860.472 376812.4865 11919836.76 2801713.62 1538011.38 1184814.17 23134162.63 17218484.97 39480230.89 20953052.39 12645081.91 16520053.72 0 40325444.12 2945957.984 1795402.621 36547161.73 26103979.22 1404080.432 2994185.773 7862013.278 10475669.82 29927713.91 6775951.486 20191141.3 7771338.769 21882837.98 23369393.4 27227891.97 27109262.43 36275265.6 39525110.83 27613408.1 24211064.88 30106468.85 29638509.8 7106734.308 2625339.909 5201319.969 4202210.642 22481198.27 2363551.841 10076197.86 1438990.41 22397131.13 12267619.41 2218448.187 23275680.2 5323533.132 8783717.184 12554388.15 4190783.685 1638299.47 21967356.31 27944158.19 27444859.97 2333641.612 8905614.313 24614103.37 8025914.117 5563381.279 6859650.664 4175597.607 3758217.578 7560556.075 10692602.56 19903498.31 28651630.46 35113809.03 1563273.207 13418110.34 4298897.78 1901090.3 6193707.508 31280333.97 29874270.87 27121839.77 24435959.55 50609627.64 42328451.59 29750109.33 28698106.73 24466391.09 23984422.6 3097602.376 25435458.31 4257610.38 5192544.239 2208986.19 7709581.086 16659506.48 54761133.73 3435682.988 5669855.093 6578671.226 3412982.691 5159723.684 4618596.271 3592459.447 3643846.858 5777672.605 15925399.86 23373120.99 23845475.27 18875696.78 16856378.57 30300471.59 7828479.352 2653460.474 29405602.04 8141823.374 5388120.953 1365529.316 11102002.13 15202421.67 10345817.27 11874383.38 4427968.655 10286555.5 965965.2346 19081756.39 4498573.097 25205888.09 25117192.24 29550453.98 28113415.02 39786602.71 36245951.22 31186651.76 26809823.48 20488716.72 20283438.69 23600560.81 2766033.249 2553793.274 2865991.44 8537548.654 5263165.053 16373815.29 10151636.64 15520095.59 18738953.12 22685120.98 18157222.25 4787937.482 6305305.517 4944957.846 4825448.448 2099860.164 19999629.77 18907637.03 5842994.539 4817823.924 17724328.37 4717058.308 3377545.88 16088911.45 11259696.29 1296970.633 39875406.23 1871186.725 1737366.005 2811738.335 5417254.586 9545499.254 32762255.31 12832536.95 21318648.2 22081634.85 28711071.54 27407457.44 39274325.3 54444066.57 C08283;C10155;C12535 Homostachydrine;Lentiginosine;Tranexamic acid M+H;M+H;M+H Multiple InChIKey=XULZWQRXYTVUTE-JLDDOWRYNA-N;NA;InChIKey=GYDJEQRTZSCIOI-LJGSYFOKSA-N 158.1176 45.1 2;2;2 158.154_166.6 5825918.853 2120043.237 906495.2961 1338485.573 1601324.658 1583565.072 927831.4456 1478374.406 2098629.147 2172952.569 1914283.552 2104473.877 1300180.036 2477335.926 2684909.302 2678843.916 2264270.393 1626237.634 1659737.469 1486780.896 1946034.47 1995169.755 1814889.956 1551980.567 1886630.29 1929965.345 1605442.064 2200488.13 2521272.384 1365802.059 1976290.041 1293892.152 1581187.631 1328466.562 1554232.409 1341926.794 1471084.094 1659390.951 1430121.742 820216.4682 1744867.995 1942961.095 1174191.429 2180995.426 914194.7944 777825.1229 1121602.021 1454055.461 970181.7142 1516431.321 1980545.129 1245675.463 1981473.51 1663158.369 1797496.855 2345601.402 1517957.942 1992255.685 999070.7921 2099474.216 1929135.782 1375711.05 1814122.677 4887145.497 2179420.185 1653462.997 1883089.826 1813490.093 1612014.353 1616323.623 1732242.12 1162287.396 2043265.928 1755385.715 1655788.103 1541466.575 2204714.399 2265644.632 1837393.675 1989608.194 1924905.724 1801497.311 1279497.096 1372383.06 1307526.321 1433123.573 1539664.652 1630716.013 1725113.919 1389526.526 1845244.473 1048970.967 2043732.888 1629745.811 1682752.959 1691486.715 1548873.677 2026841.42 1688336.914 1746154.853 1149981.936 2251516.999 1392845.825 1689985.819 1620109.121 1732379.296 1716200.223 1733346.49 1551851.276 2462046.951 1728344.127 2234687.937 2317794.267 1850485.468 1791476.902 1253420.207 1861871.978 1989820.933 1413371.427 1574786.793 3790070.386 2661051.267 1279806.569 1362602.93 1318029.649 1338548.016 1537564.298 1368281.716 1652007.042 1241651.939 2227655.469 1495051.173 1447012.578 1438604.168 1481912.25 1805436.381 2906463.639 1313002.801 1911425.361 1551450.041 2142582.475 2437044.042 0 3010204.923 1706983.778 1587548.001 1109085.253 1784865.113 1743982.338 3019395.2 2036794.893 1874471.09 1205907.007 2285259.059 1088307.828 1512320.506 3009286.067 1646603.909 1495872.05 1185183.781 1833713.877 1951164.007 1897299.067 1752072.534 1736059.708 1565852.118 2150381.945 2134203.357 0 2769518.23 2508962.58 2006924.352 2441549.542 2001440.48 2153779.809 1844859.126 2045175.058 1794059.627 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690883280.9 559565707.2 698639683.7 613397679.2 766114040.4 701688792.5 584271992.8 648186319.6 635511922.4 705480505.8 666695034 682004648.3 542162194.1 571300446.3 658790467.2 675182738.3 704654744.1 684668624.3 701711978.7 700380017.6 708222768.4 641854795.3 718079732.8 649816628.9 636857748.9 638888236.9 717992572.7 668266991.4 645296146.9 623691023.9 752136250.7 623464800.1 619958802.2 564460346.5 449952037.2 460757849.1 483520907.1 503059249.9 556110543.5 527858959.1 532724640.8 536461591.9 731688892.2 613168659 608668436.1 592760707.3 642536376.6 639223527.2 637771648.2 696230977.6 631223886.7 620769000.9 727178877.7 766337379.7 689593851.1 721791452.6 656568233.7 669119539 634819503.8 548312088.6 539086535.4 668384519.9 654990754.2 695207673.1 574489968.7 684190697.1 704774951.2 719678281 684908786.9 610627238.1 522352841.8 647128301.2 741537531.7 630567909.4 759224111 707801091.1 714212364 668269618.8 645889477.4 523054368.7 532221973.3 506175138.6 627349910.7 - - - - - 158.9641 66.9 4 158.9723_12.4 0 297873.7004 225247.641 0 384856.9997 387025.1758 391229.5965 317569.3502 326758.915 305341.9486 310846.4367 308189.1833 320216.3596 317027.0345 273953.7626 289166.8492 0 299918.4818 281223.648 268030.1982 287601.0564 318645.7551 312692.545 277787.2233 290631.7534 258358.851 307893.9674 237273.1099 263301.4666 286633.1456 286418.9511 256756.1174 231990.2665 244732.0453 270859.1177 0 301836.609 277775.1166 277221.6256 224260.3285 271412.9192 300521.1754 267642.7856 224789.9167 312386.6194 270779.9589 0 0 0 239580.7238 277678.6355 257564.7813 337180.6697 282602.2836 315305.3798 336292.2498 317039.3559 319504.3612 290878.6872 343487.6811 271458.0215 264297.752 336394.0514 403180.7608 349615.8699 285364.3219 317563.0984 284834.8865 255297.0165 285745.4082 305487.2177 262831.6749 337919.4011 306269.1478 268277.3911 222240.6285 300123.2107 298421.7174 256439.2707 254782.6505 266607.041 227668.5964 260599.0719 344827.8457 268288.4419 220434.6546 273674.0483 313336.3225 288829.595 245725.6563 276639.8572 320758.7981 276635.5039 285433.6407 274339.9446 247723.1779 216853.1803 278868.4249 245522.6021 263446.2526 268449.209 268960.8669 326745.9008 255921.5789 286862.858 279022.8809 250971.1731 308618.7944 317458.6526 262434.6541 234594.9239 321294.4892 294876.1099 276306.2295 222843.1249 320838.5775 243805.1216 0 267868.3121 251784.2867 292142.415 287022.2851 292688.1598 203801.7096 278896.1204 295532.9921 277191.4225 289555.0096 268052.2391 264588.6949 332402.5437 320477.8249 273910.385 312206.081 318736.1996 304272.3651 305562.3396 313910.7789 276977.3145 289125.3731 305158.6234 332349.9931 303573.9396 279447.9014 245472.1819 240792.3417 229440.9308 245177.2931 260374.8798 314352.7748 304439.1023 281207.538 281898.4818 323183.545 212384.0498 281631.2678 281632.94 301258.6204 281117.2404 245051.0437 240987.3176 334529.9393 299885.5953 315606.5736 272237.3082 217853.7429 303249.1807 346362.6029 334984.4372 249482.3145 292970.639 293412.4284 335846.612 283579.0204 298135.6614 296419.6727 284776.9685 303043.8373 282645.2764 314690.2202 227208.2392 291631.5591 265713.8087 270965.4498 307609.8856 338809.7108 281843.3 293494.0306 247609.4756 291830.5483 301161.9685 - - - - - 158.9723 12.4 4 158.9723_147.9 0 677976.3308 0 0 418768.3791 385741.7279 439823.2411 488860.4312 501933.3802 428302.7879 239963.0531 318743.3632 182423.459 393926.4513 364222.2309 358753.6688 0 310858.8655 339918.7477 393875.4162 267928.4249 332273.4664 399950.0818 360434.8327 385921.5974 332339.7953 294364.7405 275158.9427 485530.021 304810.798 361939.452 370680.5736 357636.2176 304639.9055 333592.8967 0 308242.9459 469526.2977 364334.6078 274022.8728 306132.3894 263039.5343 580724.4957 695068.5799 347594.4506 362823.1727 0 0 0 219121.6117 100294.3769 153607.8347 331080.2106 358954.2444 346717.378 337599.6797 371125.8881 349978.5182 377748.8141 343426.4377 438894.0688 381627.0407 325284.2366 339180.0676 425829.8286 623163.673 364923.2556 472489.9981 684585.0002 311971.8967 314306.7045 692044.5773 337755.9895 286254.1513 302202.8138 635538.2945 363822.6207 354495.4785 496166.1573 299714.2265 377467.119 355401.2884 325613.5837 390105.7242 325522.2155 215704.724 397067.1341 335906.9792 299317.5481 266762.9346 285578.3081 242235.5054 431177.8175 535891.3435 149674.2249 191091.5492 154119.7775 71831.11604 236941.5554 75024.98423 282598.0307 387040.0434 269889.8416 340204.7034 345600.3572 309006.842 335601.7345 341621.1633 303532.3403 346293.8688 339082.2589 369162.5818 353376.1681 497477.6552 352437.7022 319994.7438 351196.46 0 240470.4398 333289.9122 352322.7593 374087.6008 331480.2639 347706.8243 249503.0873 378179.2845 473708.6737 344470.203 408448.8425 262792.6488 329217.8529 319001.9603 619123.4175 301050.9073 347706.1235 435566.5846 355174.953 301571.6543 754631.0022 479706.3755 490109.4006 414444.0912 235191.4811 63940.01184 546250.2021 269440.947 5626.496995 0 266113.6667 385191.6316 375943.816 313418.9652 313139.6096 294523.5525 348729.998 290425.3821 489018.299 350636.5381 355309.1898 426840.5946 439559.0546 305529.4238 237778.3304 477645.2104 626609.9179 262715.9332 290201.7338 847491.4753 316927.294 456630.464 297793.8966 349895.3448 390774.6464 424910.9113 246503.4807 399781.2003 332246.7918 280670.8762 546113.5348 336008.6706 289182.6185 272184.1202 327463.3401 395905.0397 281704.7375 316073.2525 439641.3867 204323.2507 240128.4806 136897.5942 321555.5027 - - - - - 158.9723 147.9 4 158.981_267.6 2702318.191 0 0 0 2697632.396 2500338.445 2923503.446 2979723.082 2474363.558 3331267.994 3171368.427 3181688.599 3217300.885 3119639.508 3145015.757 3374209.116 3928697.823 3130840.625 2728629.413 2936455.318 2940668.058 3751287.824 2926519.734 2990125.74 3860116.293 2742815.474 2813016.194 3138730.775 3585134.001 4138084.973 3559868.489 3782176.166 2593587.673 3474079.248 4225155.213 3604190.418 3503391.705 3252232.666 3016430.569 3334123.848 3396955.933 3247665.032 3683594.456 4179533.932 3787420.181 4248912.478 0 3349791.142 2250882.525 0 1507162.627 1265933.982 1929439.686 2563408.263 5331007.837 3371201.279 4347974.877 2736369.262 2533259.014 3919891.428 4840580.012 5393298.854 4499932.898 4302620.493 4675713.358 3512303.703 3479877.356 3438392.052 3955246.495 3162416.074 2282153.245 3540606.883 2683894.849 2563780.619 3216828.029 3088652.256 4150411.618 4932262.17 4456762.754 2574276.795 5475653.644 4918300.223 2721748.532 3718570.196 3451524.745 4335593.824 4396725.735 4614162.432 4373463.677 4163331.57 4506807.154 4632988.1 3937240.84 3921258.195 3147262.45 2689302.32 2209012.406 1692657.223 2406200.818 1407494.223 3322857.98 2708816.47 3768555.67 4150930.265 5181838.014 2591226.388 2175055.66 2725810.774 3883615.853 4188798.85 2886398.638 3690937.179 4396059.763 0 5535367.677 5971222.63 5092790.795 4237191.951 4230025.654 4566529.557 3513505.047 2531090.506 4406874.366 4198822.079 4773828.916 3855324.133 3877287.363 3500030.981 5303699.514 5534357.616 5289509.717 4101509.628 4692871.179 4238529.546 3329652.057 4511005.609 4759034.479 3980677.662 4632327.877 2704274.436 1955553.675 3345658.768 2737386.293 3015112.881 2219746.282 2380567.295 1567269.45 1640057.079 3089549.926 3491376.858 3693499.429 4144418.533 4563195.041 4010279.393 4000323.819 4286424.903 4253224.431 4346645.448 4604673.391 3987417.734 4743372.457 4285568.024 2374132.525 1600772.619 775881.1748 2646717.802 4913404.363 3147929.767 3576317.558 3517971.858 5698434.323 3400518.305 3942478.206 707304.1318 5208677.23 5526153.469 4048435.773 3897414.137 4527347.715 4685862.959 4359071.643 4625608.755 4298837.153 4328839.474 5470671.246 4485774.396 3808027.473 1607561.056 1346923.525 1486832.897 4721040.217 C19164 Sulfur mustard;Mustard gas;Iprit M+H Unique NA 158.981 267.6 3 158.986_231.9 17429811.36 8092471.493 8610531.473 8166575.346 2834846.991 1997660.02 10595825.84 13017862.25 3581963.895 7609788.922 0 0 10261567.39 11418524.01 9666997.956 7053976.244 11622710.09 12865305.32 10883516.54 23695339.61 16872507.57 3827878.925 11627727.85 7978056.062 13512974.35 15298344.42 17244782.04 8997672.549 4133170.397 7010927.214 3170358.15 8526383.027 5958583.318 10052903.7 13468450.81 12640767.5 11400368.42 4345617.863 6734575.508 9676629.229 15730273.72 13760689.77 15151101.58 5386174.116 1238968.794 12506520.99 5677358.253 7963510.504 5521320.626 3394138.699 4963736.831 6231879.603 5525225.055 5902467.552 9444083.505 11722398.6 11971837.78 19045116.48 11903279.6 10683283.43 10769465.2 10900028.24 13117057.76 13524292.36 5636391.873 5682917.183 5173664.598 7946245.957 11434256.14 856010.8296 9328908.655 4653897.447 9238633.455 8562372.252 12604898.52 13026478.96 12337947.52 1574517.734 20631159.59 13472337.09 0 15801700.42 23717171.74 12151024.64 14360850 5868514.513 10709079.13 13601708.64 13566123.95 5428415.376 13515784.95 12472862.38 11944655 18047211.41 4653652.243 3703859.406 1932306.871 2967153.995 2409659.547 2286268.094 7772053.501 0 3853793.845 13696930.77 11843716.35 8208728.809 11182056.95 15611876.39 13058615.56 17347928.68 19768320.77 22525987.35 17147908.07 0 22707011.46 16819050.09 9429868.397 10941051.93 0 10192313.09 12673834.3 9758316.354 10468606.14 15999195.65 15871454.53 13405239.82 8834031.318 0 19254187.68 0 21318673.57 12667357.81 0 11244101.98 26278893.54 13039585.73 12439201.82 15021489.18 0 18585728.24 8771930.853 2202620.432 0 4265990.774 7279824.006 1881518.825 4636213.129 2642448.294 0 8707115.392 12066509.27 10860419.14 12885037.5 7937726.5 0 10055505.44 14083856.13 31392073.35 11473930.11 0 0 0 6418935.136 7059699.157 7246476.858 0 8920097.754 13179288.46 8348011.888 7683068.815 11017941.07 23163572.48 12872024.07 12233765.25 0 3995267.869 0 13469010.02 10272036.38 0 0 0 17914807.53 10001460.89 9440405.028 14308532.15 7349633.312 2932021.853 1849204.729 4719303.204 11565863.88 C03572;C03585;C04522;C07089;C12836;C16266 2-Chloro-ciscis-muconate;3-Chloro-ciscis-muconate;(2E4Z)-3-Chlorohexa-24-dienedioate;2-Chloro-25-dihydro-5-oxofuran-2-acetate;5-Chloro-25-dihydro-2-oxofuran-5-acetate;2-Chloro-5-oxo-25-dihydrofuran-2-acetate;(2R)-2-Chloro-25-dihydro-5-oxofuran-2-acetate;()-4-Chloromuconolactone;5-Chloro-2-hydroxymuconic semialdehyde;2-Chloro-3-oxoadipate;3-Chloro-2-hydroxymuconic semialdehyde M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-2H2O;M+H-H2O Multiple NA;NA;NA;NA;NA;NA 158.986 231.9 4;4;4;4;4;4 158.9861_127.6 9709626.923 5196161.263 5966740.789 711155.003 4833569.031 5380863.756 8236582.596 6755915.189 6424230.692 7847403.592 6362590.658 6162277.847 4255860.732 7368125.737 12193555.93 9835982.411 10399454.54 12433026.52 7027017.875 13027801.54 6860060.088 4658769.389 5497089.464 7930590.903 5861720.094 6115918.455 9006028.876 10833602.48 9065584.148 15297233.05 11343872.41 10671096.59 8948748.017 6584177.92 7564627.591 5777225.031 6296248.96 6926686.496 7591590.635 9144977.277 10709051 7048167.211 7895585.868 9959409.261 7135658.944 7746078.06 2000672.369 3225567.593 1013037.166 1636296.293 784240.2177 1000240.113 6623071.761 9395025.998 12655090.43 11759659.41 8814627.078 11128221.99 8671298.883 8128836.578 11793427.52 7747468.075 9605159.798 8794323.436 13531417.29 9019487.943 6440150.147 6598979.211 9947184.736 6652338.975 7751477.612 7496343.219 6699178.465 4646680.391 7486316.003 6651889.689 9870129.039 8507235.102 11050291.16 13331077.23 11038958.48 11508766.42 10412433.02 7862875.31 6194013.368 3913283.82 5373735.887 5001072.752 6682118.421 8037600.896 5601663.554 4535982.475 5142602.517 4908362.036 6167589.28 2547513.678 3983959.583 5536510.359 465170.1466 2024196.092 11865155.87 6932886.658 9332779.552 6233516.88 4157663.287 5501094.638 7373379.454 4875159.987 6896060.958 9433082.902 11272545.01 10008828.52 9356320.003 9562609.306 11529844.61 11225356.25 8346433.789 5503500.588 5526459.071 5828598.778 6900037.545 6006470.569 7533870.88 10155545.42 6853952.055 6656642.232 6425046.917 7153262.819 3991913.374 5855266.458 8954386.448 6782400.456 5814861.887 9570660.785 10615884.08 7714569.929 7387410.138 5961709.671 5394898.03 3900547.936 4401505.187 8662114.339 9505213.097 10951122.31 3975415.51 3666261.389 2713704.203 2557879.779 6670439.183 6702640.839 7414275.309 8344704.532 8937909.129 11881173.77 5838079.785 6539985.012 8613161.246 10339492.08 10981988.98 7143466.449 5507772.199 5601490.269 4844988.524 8254682.147 5462561.427 9300077.728 6437628.61 7586753.629 7278466.485 11743889.14 6988614.95 12299631.16 13266531.49 12501811.03 5548804.393 5368319.072 5471602.725 6780002.361 5645761.421 5852026.621 5025665.575 5812729.991 7797530.914 9365940.664 8988018.778 9001791.485 6832160.623 3651610.433 2327408.03 5095695.672 5117048.151 C03572;C03585;C04522;C07089;C12836;C16266 2-Chloro-ciscis-muconate;3-Chloro-ciscis-muconate;(2E4Z)-3-Chlorohexa-24-dienedioate;2-Chloro-25-dihydro-5-oxofuran-2-acetate;5-Chloro-25-dihydro-2-oxofuran-5-acetate;2-Chloro-5-oxo-25-dihydrofuran-2-acetate;(2R)-2-Chloro-25-dihydro-5-oxofuran-2-acetate;()-4-Chloromuconolactone;5-Chloro-2-hydroxymuconic semialdehyde;2-Chloro-3-oxoadipate;3-Chloro-2-hydroxymuconic semialdehyde M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-2H2O;M+H-H2O Multiple NA;NA;NA;NA;NA;NA 158.9861 127.6 4;4;4;4;4;4 159.0007_65.3 1526682.231 1522458.603 1350988.675 1213508.441 2220835.552 2101208.57 2048577.661 1818268.547 1907160.071 2168066.218 1941087.105 2068503.205 1181179.857 1628777.454 1587606.815 2070084.864 1731661.868 2072071.152 1587884.895 2036166.84 1873188.806 2183397.497 1580979.574 1825964.288 2083528.146 2056676.394 1728670.149 1825979.851 1506397.516 1622619.96 2015590.121 2042265.769 1984068.338 1570515.315 1971746.798 1566572.225 1567971.228 1859609.965 1682740.609 1352828.756 1907618.351 2071354.041 1984199.392 1808029.128 1911944.364 1868755.492 811681.072 1625780.82 799959.9228 1275939.723 1602154.598 1526835.325 1827808.02 1884687.519 1962653.331 1720786.518 1841259.815 2037092.69 1743397.157 2008973.622 1778615.763 1992225.956 1986784.312 1837445.368 2027804.261 1972743.173 1931667.688 1679978.405 1837584.092 1586282.628 1842517.94 1556968.939 1448907.475 1523580.462 1457727.944 1777520.029 2002981.534 1654335.987 1864819.496 1742434.055 1877183.056 2832700.108 1719351.707 1526075.154 1591502.478 1435709.226 2064100.557 1538318.502 1695245.566 1546327.481 2297799.748 1550269.17 1509122.916 1530733.428 1202773.487 1237484.297 1454125.567 1257327.591 1151028.689 1272879.214 1753075.365 1871506.717 1883660.187 1931192.279 2017881.566 1963698.262 2051906.156 2008180.323 1565976.008 1249969.884 2014460.342 1751986.397 2354587.81 1946730.572 1480370.561 2068860.516 1679107.103 1344357.308 2005403.046 1951917.522 1715945.372 1530618.919 2167997.048 2004609.904 1952748.09 2060509.716 1794847.824 1794489.449 2119639.515 1998847.196 2079151.36 1783182.441 1665239.176 1531561.768 1760356.68 1901346.678 1739024.404 1587089.875 1943033.004 1904456.695 1920363.104 1865171.326 956463.4457 992850.0286 976246.8653 1212905.967 1346255.433 1234534.188 1726579.707 1750380.416 2091777.229 1886779.151 1793975.126 1835229.085 1940460.333 1618638.848 2479291.675 1733764.315 1851047.321 1717913.748 2028560.954 2006209.613 1695789.772 1917980.708 2067476.943 1717912.705 1450299.444 1601437.298 1472336.158 1893856.682 1815945.091 2325698.691 1748411.654 1700699.335 1977125.961 1855996.169 1726336.35 2266083.063 1518994.044 1972614.461 1743134.621 1724968.681 1930106.168 1784558.93 1892826.584 1716596.141 1819302.381 1118970.329 1295992.38 1197467.021 1449340.268 - - - - - 159.0007 65.3 4 159.0066_190.5 0 1127352.511 236430.2105 80702.83176 6354759.354 6736538.023 463108.5597 1251294.117 2007679.912 2981989.8 3214310.606 1982786.232 1830198.814 2864802.712 995376.2586 2334255.66 1296818.874 592791.8126 1383673.223 1307733.58 2610482.455 3961609.602 2713934.505 1739041.682 5221724.723 5543820.655 961743.2084 1580131.655 1800356.459 1078111.137 1063653.438 1564504.318 1588623.681 1293888.591 1964856.749 1929543.589 1550863.447 1649221.357 833448.0597 1822281.652 1133714.939 1914983.473 1897590.29 1581851.584 3856361.214 4217430.604 0 167413.4203 0 917817.5612 5914264.222 5771788.433 1788806.941 2020071.112 2155190.791 643369.3888 1766186.297 1510843.265 1636841.045 1808923.19 1369444.701 1677927.579 5056764.09 0 1252043.174 652095.3186 585502.3888 1682902.762 723796.3949 845063.0027 886819.4699 1376984.55 937393.1882 1072829.204 1513783.81 2607185.772 1001575.967 159119.7351 520454.6148 842837.6861 455550.7631 609456.3227 1755083.823 1470667.021 1601013.154 861460.6496 1262451.607 936808.7321 1540596.465 3192165.707 1202120.394 1815700.689 5366346.111 5314560.377 2974194.99 3165683.27 690458.2875 0 541534.4884 372515.3943 766185.7597 986996.7704 2673521.106 376779.8697 1349765.442 1852019.918 1496005.937 1529169.117 2657018.901 2123517.406 1695661.776 659148.6688 3919824.569 1973599.391 416625.7976 744623.7388 1091594.75 3031473.079 2238197.31 2139745.732 644422.7086 665757.4893 2493356.326 1599445.885 2740062.798 3183589.073 1823016.524 2550030.434 3258167.528 2235078.463 3362822.069 801556.8414 1860009.049 725662.5765 4865731.344 1868301.829 1220888.482 2140712.247 3689029.874 3713754.404 5069828.787 3747803.721 227564.9098 0 0 0 164409.2979 0 228346.0772 161550.5983 2471904.662 161550.2213 445491.8903 242375.3068 2772340.684 2864421.499 1737440.15 2023558.171 668370.1822 1219561.248 3512873.948 3585160.633 2709787.074 2074839.088 1529820.823 2760869.695 1539699.415 158707.3552 59276.02943 2314623.781 2249319.666 1748042.559 663359.2584 2096117.041 3581665.955 5040889.046 3621673.424 2002400.099 4496133.165 3853881.414 3668805.212 2909298.145 2163828.601 2627599.931 2061371.57 2564191.312 2932929.257 0 0 172888.1339 347441.8484 - - - - - 159.0066 190.5 4 159.0171_114.1 0 10648584.25 12870669.51 12336145.53 72593180.16 85710831.39 34686923.67 70760920.35 80094975.97 117443551.8 112447361.4 93226294.04 97374702.34 82549912.13 60208394.91 131628980.6 100806559.5 40277320.57 80873963.48 53176800.13 85897401.79 126825404 38480054.57 51489127.96 97647077.01 86264672.15 61379291.98 73233215.66 109510750 93163789.22 90816126.97 66375891.02 101307346.4 75889918.83 98753757.54 86350766.1 86891333.35 83763679.72 52345520.31 60465071.9 63328983.36 109085154.6 151864988.3 103533236.7 103314130.5 122140264.9 21256791.34 18513236.99 23603866.76 20413927.49 15864919.46 14745308.94 37056448.46 39483176.22 79848758.26 49717680.63 56350656.88 61389003.11 61950843.34 70864790.54 36410312.07 57432520.99 91636727.01 90998710.84 65957427.37 51529819.4 57503681.79 72490073.28 80431813.67 77828626.95 60440926.78 90472955.23 39646708.75 39956653.01 71036946.18 115298286.5 82287217.41 61183946.07 87728644.08 103999375.2 67846176.92 74025985.18 119443303.4 144093335.7 90092037.29 164494699.2 111138739.8 89389073.69 68694953.15 138674386.8 70720937.93 101711173.4 119668079.2 118484294.2 17558909.65 18142579.07 20812015.65 13054223.71 15017540.82 15507750.33 26735975.16 26398141.27 108586916.6 51447298.85 95947083.47 62908433.96 72593781.24 91331938.25 96280900.42 88223783.8 91887701.11 53989236.73 139421810 93069807.72 65875865 78918352.28 68704192.55 74082035.61 93497271.57 73371815.7 26577427.56 23633487.88 77838386.33 68032813.01 117650838.9 116936624.2 69733925.5 96326254.4 157541166 133459537 128596629.8 80415632.89 129642974.7 67230619.23 117706882.4 62886504.57 70650480.14 72599704.72 96061990.49 86994898.03 75555527.51 82758510.77 16697011.17 15175915.16 16245353.8 21489345.06 20352464.16 22715121.64 28845416.24 29017307.92 99952669.58 41184332.94 47857203.27 44421262.28 93048354.81 105690183.9 79946793.16 98462064.32 68907923 96245100.21 118865019.5 131647222.9 101510545.1 88792792.5 79576494.14 98550081.05 80353918.23 28135565.58 28457297.83 131192025.2 135380344.4 86687183.68 39765685.63 97660865.51 115088487.9 125743927.1 100624957.2 70028423.26 94192792.53 94006575.61 97185310.02 91930910.42 72183904.64 64223454.34 108581988.9 79730447.62 74987999.11 23255914.21 25311657.99 22973482.42 23051958.22 - - - - - 159.0171 114.1 4 159.0241_152.2 938870.3424 1105226.631 698354.2776 637678.4827 897635.3336 3491600.372 0 0 1271990.897 2853948.528 0 1795457.699 2566642.793 1268118.55 1154163.096 1065372.329 2110892.466 1495262.575 1349632.285 2122036.009 0 0 0 1343001.971 1547800.817 1670560.171 1918026.726 2309529.855 1337508.586 2150403.381 1744937.996 1930947.548 2089853.852 1467224.929 1893554.647 1813180.891 2224312.614 1224974.159 924684.7332 1598437.104 0 0 1743470.812 1888388.334 1958834.79 2078301.535 1046459.952 752360.4993 1132249.238 925624.1028 951407.3543 1109136.743 490855.3824 1502308.974 0 520437.011 1755034.481 1138453.117 1568932.248 1297894.132 0 2057339.186 1142844.759 2621092.332 0 1163145.275 1730282.977 1353510.432 2171991.83 0 1424457.18 2193339.732 859780.7543 932811.0453 1686804.04 2147965.516 2221579.448 1058962.076 1138009.622 1519105.84 0 2097149.065 0 2412141.291 1612749.821 2121787.089 2002244.372 1782372.371 1526240.855 2574192.75 1576194.576 1962846.51 1719113.402 2067876.8 723742.5145 1120391.328 0 741109.0913 0 751361.2899 584250.5409 940551.2688 2561911.6 1384174.285 2077411.114 1896502.91 2014496.935 1256208.653 1172705.755 1189933.827 1830706.202 1216772.359 0 1990553.669 967588.9424 0 1747844.863 1592350.88 1448448.009 1816625.643 908361.751 1151833.933 1978088.129 0 3289719.033 0 1793791.828 1509346.553 0 0 2277864.249 0 2617550.656 1711810.479 2363318.195 1826499.473 1449864.425 1727831.143 1840082.896 2188293.635 1563797.04 1587297.171 382575.467 881725.9485 522043.7623 1174731.623 933350.9669 850319.6995 853323.7281 846340.1796 1994066.158 0 873956.4383 988018.7358 1632800.947 2216467.184 1579069.708 1382127.025 1583825.505 0 1815626.203 2128012.456 1843827.977 1700869.226 1315777.433 1597179.703 1216074.598 745295.2165 739970.077 2235116.566 0 1877226.063 1079139.709 1783863.554 2162132.236 3699177.811 1818143.221 1699548.968 1815201.125 2220710.241 2021075.4 2069994.973 1503998.584 1278047.342 1554277.56 1668343.9 2187783.177 954116.1808 1029684.424 0 0 - - - - - 159.0241 152.2 4 159.0398_83.9 0 0 467439.2928 467679.2635 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382477.9094 557117.7114 658431.3815 303753.7022 300342.0743 333455.461 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213392.1733 426832.2795 314765.2012 249339.7505 274556.2132 258099.779 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1418495.662 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1395715.788 239894.4569 239777.5396 0 240485.269 299953.8353 263388.9356 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219351.2137 224167.2553 0 442019.5427 C00337;C03703;C10600 (S)-Dihydroorotate;(S)-45-Dihydroorotate;L-Dihydroorotate;L-Dihydroorotic acid;Dihydro-L-orotic acid;L-5-Carboxymethylhydantoin;Ibotenic acid M+H;M+H;M+H Multiple InChIKey=UFIVEPVSAGBUSI-UHFFFAOYSA-N;NA;NA 159.0398 83.9 3;3;3 159.0513_45.7 0 0 4388383.013 980846.3043 184754.7416 288388.5913 0 0 1413382.774 0 0 3309797.917 0 0 0 0 0 0 0 0 5262112.851 0 0 4452790.81 219553.2038 1752936.379 1138673.477 0 0 0 0 0 0 162313.0064 0 0 0 0 0 140773.894 0 0 0 0 665858.7117 1673497.398 0 0 0 610533.9946 1595247.432 2305857.887 297703.2898 301794.3579 0 0 0 0 0 0 0 0 6746328.68 0 2164835.928 0 0 0 1232677.221 0 0 0 113118.2975 0 0 1685690.634 0 0 0 0 3014153.332 0 0 0 0 0 0 0 0 0 0 0 274737.5464 237475.6857 3891025.499 1310145.675 0 0 8222053.266 2496893.548 626148.2187 613107.223 1239996.799 710129.8988 0 0 783191.3361 0 0 1343571.471 0 0 0 0 0 0 0 0 0 0 620062.7197 1043458.585 0 0 0 0 0 0 2406512.452 0 0 2865192.659 0 0 0 0 0 0 0 1349933.729 991621.3323 758843.5742 778810.2765 848039.7948 0 0 0 0 253758.4578 0 0 0 5395506.567 0 0 0 0 0 0 0 0 0 0 0 0 0 0 943075.5336 3074201.634 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227030.6161 0 2492403.427 609294.2522 0 2763081.696 0 0 C01551;C01551;C01551 (R)(-)-Allantoin;(R)-Allantoin;Allantoin;5-Ureidohydantoin;Glyoxyldiureide;(S)-Allantoin;(S)()-Allantoin M+H;M+H;M+H Multiple InChIKey=POJWUDADGALRAB-UHFFFAOYSA-N;InChIKey=POJWUDADGALRAB-UHFFFAOYSA-N;InChIKey=POJWUDADGALRAB-UHFFFAOYSA-N 159.0513 45.7 1;1;1 159.0641_26.9 3003944.392 420514.7861 360670.7762 379255.722 1016511.752 393187.8254 3883940.731 0 395302.7084 0 386569.5677 0 393601.9276 388213.812 392777.8113 389659.0319 0 401427.2939 0 3204359.72 347471.7525 0 855244.5935 727666.9931 379139.8571 972246.5823 1055031.14 383668.359 0 439334.8518 873128.0682 403495.2128 809402.2857 1406169.922 392082.0237 0 0 335080.9909 374911.0882 357485.888 357518.4937 399383.0067 414689.7342 1225842.892 399830.5124 368127.9075 0 414042.4065 2146413.376 3829436.147 0 0 0 0 25772.87999 0 840589.1904 0 0 892345.4237 669205.2208 0 0 1181299.462 385919.1353 0 2598828.278 735580.316 4410073.87 1521531.656 836536.3129 0 0 0 690536.1997 2921413.591 1860897.404 1320318.043 0 1280671.044 1172336.914 0 577872.3949 877943.4571 1102631.737 0 620959.0588 951284.7549 0 0 415284.0438 0 1625282.026 0 20940.4283 0 0 0 0 0 0 0 1251229.938 4495320.637 2163853.604 0 1114107.687 0 0 0 2345101.362 781522.3982 0 0 639791.9894 424368.2492 459735.5046 1149962.56 1028623.912 117815.1799 0 0 679079.5419 73638.97504 2560429.821 3168867.168 0 3295030.522 2688212.45 3125727.085 613682.3215 1578272.598 2264597.699 0 512214.1895 0 356897.2558 210657.0277 0 0 0 0 0 0 0 0 0 0 0 0 1317352.712 0 2195982.553 0 1578363.88 2370025.524 0 0 2661376.219 5120536.757 0 987606.2807 0 0 0 4847126.368 590517.4366 0 0 0 1089464.477 881429.8795 425545.4535 554073.1614 1808811.341 0 1381788.605 878571.595 0 0 860786.1015 715009.46 727725.6561 2285221.024 892648.9445 0 0 0 0 0 0 C02631;C04670;C04815;C05126 2-Isopropylmaleate;beta-Isopropylmaleate;(1S4S)-4-Hydroxy-3-oxocyclohexane-1-carboxylate;5-D-(56)-5-C-(Hydroxymethyl)-26-dihydroxycyclohex-2-en-1-one;5D-(56)-5-C-(Hydroxymethyl)-26-dihydroxy-2-cyclohexen-1-one;Dimethyl citraconate;Citraconic acid dimethyl ester;2-Butenedioic acid 2-methyl- dimethyl ester (Z)-;Citraconate de dimethyle;Citraconic acid dimethyl ester;Dimethyl methylmaleate;Methylmaleic acid dimethyl ester M+H;M+H;M+H;M+H Multiple InChIKey=NJMGRJLQRLFQQX-HYXAFXHYSA-N;NA;NA;NA 159.0641 26.9 3;3;3;3 159.0764_81.8 91184349.49 95417469.63 92645464.22 92944507.8 13019447.87 12914184.44 2668956.533 2725511.216 5932447.426 4304137.349 8003308.187 5516697.017 14004170.77 2649742.314 4090546.686 8152462.721 4263663.743 1352644.931 3400086.916 2682314.797 6069419.253 8729882.233 3908389.663 3375385.56 12638759.28 12671351.2 5152816.336 4342053.955 7243278.13 2333564.477 3644044.601 2336481.896 5919031.331 5236904.129 4355517.321 4392711.171 8417196.756 5912163.231 3523285.349 3900145.4 5117341.791 6077050.661 4385333.399 6109508.685 13156040.81 13255141.14 94694789.4 93172934.87 91706149.68 102933291.4 104030683.2 105201663.7 7663920.75 7790483.108 6333244.713 8620648.426 7611786.433 4420291.354 4852420.735 7142819.414 5887929.881 7894129.057 13427438.34 5582998.059 5675062.876 3671988.299 2848066.369 6778971.688 7762311.651 5709094.186 5750473.445 2556606.531 6939344.086 6756486.643 5595873.285 8256840.931 4595420.443 6012509.75 4135225.546 7450503.923 5635997.34 3696690.96 9110500.641 8609205.866 5808185.998 24321143.65 4590050.96 3909771.636 4473115.407 5952658.702 3501454.919 7224411.236 14058086.16 14192455.54 92510190.5 94115850.48 90734679.72 98195899.43 104597587.7 99885330.52 4742069.409 4612532.675 7600359.885 2125930.172 18067803.26 3955714.421 3916768.383 2930049.772 4369985.106 6433851.666 12587107.35 2704634.541 7154612.479 11422944.93 3430737.266 3961508.236 4839518.11 5264956.209 6561965.905 6040050.672 4470051.627 4314138.288 3831829.642 4056479.514 10435832.43 10046431.03 3701281.367 8068479.656 15499974.74 25906111.41 4466172.184 4784684.782 9212097.31 1676625.553 13824631.61 3043561.745 2168981.361 6671908.479 7694687.677 2522195.913 12771819.63 12239177.68 92932534.71 91522778.4 96248019.83 66005987.16 71012748.65 74627780.01 5024288.729 5113006.999 4957777.912 2830618.265 3497402.531 3197148.999 5739490.922 5060381.393 6371501.29 8596856.357 6539130.33 7019889.625 6346079.18 10094950.81 8381674.089 8990571.833 5539288.559 6820369.678 6689612.123 5000984.937 4932843.43 7646412.374 7470681.543 6503996.141 4735220.689 6153226.766 11162198.37 7279923.756 6315385.955 6850765.128 6371730.626 8174137.9 11095583.91 8643876.55 6364072.373 7867659.386 8151693.543 10688211.57 10496397.92 71665602.95 71840853.07 68545819.21 164851113.8 C01109;C16432 4-Methylene-L-glutamine;5-Hydroxyectoine M+H;M+H Multiple NA;NA 159.0764 81.8 2;2 159.0917_45.3 26233137.18 41659491.09 33819442.83 33123075.73 1961587.433 1383794.963 2207986.337 2208409.365 496345.4077 731638.9274 4730765.102 1317916.288 11796466.51 2450211.661 4919606.602 5274375.946 1813895.607 2068660.829 1164485.627 2377691.14 3901337.659 4851170.862 2583893.865 898388.2313 1404664.677 1337421.647 2347884.77 2461453.222 2975853.664 3051101.601 900070.5045 2114906.253 1798601.885 219994.12 2771666.405 0 6241724.672 4085462.685 2112207.315 2430140.366 2356094.201 3307434.408 1570207.29 1458757.602 1494508.365 1183889.242 32362306.94 34117930.33 43061379.66 43661355.71 38570068.66 40121504.57 1743602.469 1880369.472 1041294.864 3886610.13 2409845.236 2325394.438 4760367.951 6977486.416 1546333.19 3302896.327 0 1963337.516 1568308.586 2083309.305 2853782.146 3195199.097 3004321.741 2658531.828 3106443.363 1097489.658 1596218.274 1513158.923 2588510.603 639158.4623 746055.3838 2594423.796 3334594.024 4312975.162 3146614.151 3250959.178 5451441.399 4018210.774 2344793.931 15697655.73 4250791.873 1300094.816 2963118.919 4177718.196 2681024.879 2672934.118 2078611.855 1781504.016 32346647.26 32452375.73 36076171.66 35552172.69 34045345.76 33279278.1 428999.7671 315644.4383 1357421.004 0 7059143.392 1360187.021 2110614.405 556918.4419 3041677.222 396227.2279 5972108.795 1454416.579 1112364.188 2606207.038 509349.9674 2336203.457 2884413.881 692999.4553 719491.2488 1567795.71 222965.3359 164232.9937 676970.8387 5787448.358 5262408.335 6861626.238 1781731.495 0 4264240.798 37754016.05 1392054.257 3740621.784 11789315.31 3645668.15 6344674.644 2665103.07 2133961.859 3141098.072 1743304.99 1606638.119 556535.9432 789597.4991 31254559.62 30625634.04 37144473.46 34778486.4 30726158.23 31259452.08 1300951.808 1225143.171 1469129.836 2009750.507 1642409.874 2526129.462 2171167.656 1342507.406 2358676.247 0 4367843.804 2505848.294 3656586.77 2751298.193 2586199.978 3567328.083 0 0 2298128.038 1222492.876 1288146.772 1893739.55 3495386.588 2014046.801 824954.9965 1909698.315 2335195.383 5927864.637 1099995.373 1708104.957 2505786.514 3307500.329 2044220.145 2062890.248 2224788.4 1265071.156 2790938.24 1448147.758 1478386.192 30018006.02 30043869.46 38331774.86 38545945.26 C10161;C19463 Nicotyrine;beta-Nicotyrine;15-Naphthalenediamine M+H;M+H Multiple NA;NA 159.0917 45.3 3;3 159.1016_14.8 0 33970339.39 27066882.08 0 0 0 0 0 0 0 0 0 0 0 0 0 1581590.713 0 0 0 0 0 0 0 0 0 0 0 0 2364100.733 0 1655319.539 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242011.0222 0 26216849.06 287979.372 265451.2903 367466.9736 348760.3902 413602.8411 336932.5039 276406.2522 285992.9344 263321.1103 1570536.16 427169.8145 499556.889 431486.2318 378158.8803 384782.8107 1719476.876 316577.3541 328373.3946 330743.0726 254417.3682 308016.4998 314785.2633 237837.4749 341003.5338 348999.2339 381052.9236 371728.6422 355845.8669 365500.8214 376857.1279 286021.0722 275605.7442 199492.927 203319.6603 2852117.287 240655.6118 265347.6823 1977992.514 265788.9432 1774386.485 219598.9814 321718.0546 12948325.47 0 0 17951195.71 0 11216456.4 69362.43079 0 41741.34573 74228.5424 4027432.544 334686.3503 1734193.104 1157354.146 0 161971.1242 0 81632.92899 974345.6613 142309.6546 127075.5997 1297435.209 97115.66553 0 968268.5781 0 30602.32911 0 22633.70343 52082.05815 0 80032.31605 47945.1725 77674.4454 100513.1137 26787805.31 115749.9717 0 39800.54748 58741.20064 0 1063741.916 36654.38397 0 1056589.215 55790.45848 0 76973.05097 95493.82855 134562.8802 330911.2744 669008.2728 0 0 627406.6495 576989.8506 570316.4239 524394.9669 494233.6015 0 0 672216.7829 2260802.888 0 681537.2303 692261.058 609553.1423 543360.1406 0 0 0 0 675309.0872 586090.9127 846960.6031 2059190.539 756837.1214 742217.8334 656828.9607 562568.6949 691567.252 0 0 778737.2591 2554807.986 0 0 574321.2341 2334535.545 760873.8109 732896.0148 738828.3305 546196.3812 0 599685.9456 0 471115.1898 C02975;C16652;C16655 Ethyl 3-oxohexanoate;Ethyl butyrylacetate;3-Oxovalproic acid;2-n-Propyl-3-oxopentanoic acid;3-Keto-VPA;2-n-Propyl-4-oxopentanoic acid;4-Oxovalproic acid;4-Keto-VPA M+H;M+H;M+H Multiple InChIKey=KQWWVLVLVYYYDT-UHFFFAOYSA-N;InChIKey=PPYHXKUZTSZTQU-UHFFFAOYNA-N;InChIKey=HJRMYVTYHORJKC-UHFFFAOYNA-N 159.1016 14.8 3;3;3 159.1129_10.6 301006.6825 268661.3616 189419.224 143083.5587 150577.9913 147848.8141 115533.0693 217314.0721 749909.1327 123499.5263 148054.7521 146238.952 145875.2742 172612.5671 153989.5126 155992.1308 137696.1075 105044.9666 105499.8626 95055.37729 119601.4415 103970.8622 90388.90847 113503.0658 80292.36684 78829.88794 108626.9743 137782.9441 143379.7191 8518030.006 113874.4115 109155.562 657999.0161 952282.5131 85892.92609 4060404.486 98641.56754 563764.4284 89203.07171 101473.913 106135.4026 98943.50381 93936.46044 131906.5393 115528.2894 78136.19136 0 0 15682803.45 322029.6635 251618.2292 253155.757 126819.6456 222611.8783 518147.5181 285156.0377 589333.5109 196431.4109 305464.5396 4429494.675 490344.5338 634530.2615 420270.1581 994010.4471 1545323.305 1174544.414 1236972.679 800529.1823 1208559.32 773904.4543 784390.9349 965858.8149 846114.178 1090127.183 2172291.802 963018.4447 1395301.345 1146152.302 784431.4978 1067581.926 897997.0499 1071508.803 943177.3822 441649.7142 477891.7174 569117.7243 629720.6582 362978.8969 541521.4178 284132.3069 514786.5904 396767.8092 312431.704 580604.7569 448866.0509 0 369722.9652 258909.9118 240487.9682 202751.4045 198514.3702 106434.5353 179881.3379 287319.1505 7339458.382 187104.1335 349511.4896 390799.685 294488.5381 316793.3701 387621.9093 530728.6332 537123.6048 333347.9413 311787.6422 769380.9894 294413.5126 4714306.625 183590.6503 274722.4933 316041.2075 301086.9688 176038.5054 315252.8038 6801689.461 177509.7686 291196.3167 374454.2952 412644.8268 541866.1077 263274.108 336978.4134 337050.8956 218819.5815 3603516.962 178001.8851 170039.0073 168894.5502 204443.9293 265161.1905 315989.0711 303491.6002 235093.7606 303402.5869 316200.1599 181473.0032 122098.9151 136284.4273 150543.4158 139492.6921 145318.3619 154216.3196 138260.972 346470.1323 155948.0448 227135.3645 4905492.776 9126616.202 188716.0657 160412.4201 204361.9589 716845.5996 1353257.348 181732.4571 197760.3664 141409.4801 179578.7764 137776.8207 143238.7673 151196.7762 197309.1422 192853.6084 176748.8691 155507.4914 153660.826 127341.3472 154287.052 152487.6432 149153.7673 111931.1272 560387.5831 140949.4144 189284.9741 190561.5116 160451.4449 185584.3261 153465.0923 147846.7417 123873.9334 14988941.77 104085.3146 C00583;C01387;C02457;C02912;C02917;C16521 Propane-12-diol;12-Propanediol;Propylene glycol;Octane;n-Octane;Propane-13-diol;13-Propanediol;Trimethylene glycol;(R)-Propane-12-diol;(R)-12-Propanediol;(R)-Propylene glycol;(S)-Propane-12-diol;(S)-12-Propanediol;(S)-Propylene glycol;Isoprene;2-Methyl-13-butadiene M+2ACN+H;M+2Na-H;M+2ACN+H;M+2ACN+H;M+2ACN+H;2M+Na Multiple InChIKey=DNIAPMSPPWPWGF-UHFFFAOYSA-N;InChIKey=TVMXDCGIABBOFY-UHFFFAOYSA-N;NA;NA;InChIKey=DNIAPMSPPWPWGF-VKHMYHEASA-N;NA 159.1129 10.6 4;4;4;4;4;4 159.113_249.7 1086140.585 816319.6729 573017.542 594673.4073 489943.3872 442211.4756 442775.329 450441.1243 796318.1106 547483.3276 483991.6859 662201.9017 697540.56 494112.8813 565219.8736 572188.662 940540.151 494659.5785 393667.5842 602336.6419 306266.1998 460797.3866 291629.5675 450972.2016 456910.8435 316734.3622 507218.2493 520655.7327 657884.1464 900243.8329 381333.9938 558089.2525 410902.2443 360676.779 449890.8423 512560.2616 457299.0369 291129.4741 461635.741 428797.5501 226410.5165 638452.4552 395369.6432 202193.4966 555886.0758 526780.0213 0 0 0 440839.6634 594808.8449 416557.698 548540.5263 767455.6852 339956.2311 761052.2544 401591.4268 613745.1667 327130.2351 541947.1426 474720.5127 359506.7688 485858.3284 612947.4341 804224.0971 1047219.788 623140.5297 487853.7037 596022.4909 428252.6741 540355.1564 642041.8876 464449.1398 453356.725 387161.268 353406.3581 714117.8831 724904.8425 640556.3585 487220.5273 307678.1529 451778.6547 579813.5241 411772.6938 543856.4129 424357.2479 589325.0854 343207.6961 328245.2517 336158.2167 434818.2258 462092.4713 485690.815 530141.8826 753814.9095 208473.6817 454089.4005 663856.1512 596782.5901 377697.3633 723703.1828 529427.6043 500912.3981 445586.74 354301.9534 739261.7825 824791.5908 512875.3222 542058.1217 271842.9163 816675.7274 752451.1968 438928.9889 574512.0888 516775.7429 287251.3174 351752.5296 0 403671.0509 578022.7837 503327.0384 373370.4575 400044.1497 425379.4932 411140.2697 416272.3191 608394.919 503863.4056 608451.4411 767756.4352 591755.6798 620968.1238 528546.5709 421992.9098 707934.305 384737.3303 336207.3687 449116.4073 623028.6115 653690.8674 210755.9556 434611.5694 353522.1064 278575.3714 271955.17 549608.6854 333700.5922 436357.0591 407044.537 318688.0305 400635.1545 423760.6546 527652.1896 645011.0413 564122.9499 788614.4837 648076.9586 735002.2203 450355.7049 469699.0611 493297.0774 395890.2537 0 803158.356 0 592322.4606 560209.4843 386464.0987 564279.6496 730711.7085 618152.5421 443570.8875 624730.3064 593878.5818 522405.769 503398.3707 620718.551 374330.5426 473256.0247 296124.0714 538332.3454 487635.3421 706319.3171 380658.5541 687915.7566 251602.8109 250071.2621 298901.9673 250077.3045 361699.495 404201.786 C00583;C01387;C02457;C02912;C02917;C16521 Propane-12-diol;12-Propanediol;Propylene glycol;Octane;n-Octane;Propane-13-diol;13-Propanediol;Trimethylene glycol;(R)-Propane-12-diol;(R)-12-Propanediol;(R)-Propylene glycol;(S)-Propane-12-diol;(S)-12-Propanediol;(S)-Propylene glycol;Isoprene;2-Methyl-13-butadiene M+2ACN+H;M+2Na-H;M+2ACN+H;M+2ACN+H;M+2ACN+H;2M+Na Multiple InChIKey=DNIAPMSPPWPWGF-UHFFFAOYSA-N;InChIKey=TVMXDCGIABBOFY-UHFFFAOYSA-N;NA;NA;InChIKey=DNIAPMSPPWPWGF-VKHMYHEASA-N;NA 159.113 249.7 4;4;4;4;4;4 159.113_87.7 913300.8374 222224.2857 241145.7261 280099.421 974996.2172 1438915.384 275281.162 545655.7165 922075.547 1137698.742 901707.1349 726619.8167 187878.6891 950765.9766 595498.179 609355.3427 950795.8573 566823.1878 148427.2319 0 0 386907.1523 530045.3041 79951.42849 1194814.908 411301.2386 911689.0239 645205.4314 912723.8913 1823153.244 959609.6609 288182.8911 203477.1492 502936.3093 491210.6338 613621.8053 509481.1735 314627.2898 1224828.554 506751.8227 0 189294.7841 725482.608 694515.7689 777808.4037 701846.9928 0 0 0 0 0 0 91488.90144 716410.6542 582262.6753 453264.9804 428799.6169 192511.4064 1357830.452 777890.3845 333295.6443 811847.9872 0 1178665.736 766971.0208 913085.5561 778600.0523 858681.7326 517614.538 658182.4138 747845.4745 1009746.633 572905.8789 716412.3851 903203.8651 844381.0617 1181224.435 0 788436.7399 941647.9528 988878.0737 1008780.793 1116694.431 419743.5638 642065.1665 963131.4136 729304.1059 349017.3817 828544.6523 693274.6195 523109.2705 380954.1622 603940.4293 729053.9913 0 0 0 328897.8839 111418.7299 121906.4854 363041.1443 346038.7813 240762.8147 451091.7473 710938.0252 620010.5899 670120.6932 554546.5838 616493.9078 1392321.712 1079972.871 411365.2495 645359.9026 619691.6616 629225.6224 295117.9026 464845.5273 0 484976.3769 286807.8289 366167.6376 348407.3218 553781.6544 295102.9529 401509.3705 1949535.676 252090.4977 520400.3335 345811.545 1020148.912 549084.4396 414664.6617 732766.1709 615926.3152 1073173.72 645243.7928 513952.0033 711340.9212 288932.6883 552666.9006 622493.7451 299390.046 89247.73625 77722.46731 107605.5442 346048.3554 336700.4448 414057.1897 479512.7951 448874.4275 341634.6578 602716.4843 479219.7334 416061.5423 461684.6253 595706.4493 499525.3141 643878.7906 464166.9521 357859.3076 541829.0484 578719.8392 0 3323102.847 0 546749.27 330897.0676 417242.1082 454120.2312 491501.2858 507180.2737 516624.9893 523276.1655 463426.9242 353115.4901 960428.4921 452988.2569 414786.0624 462392.7001 310483.5268 420426.8376 480136.5437 459231.9828 331770.7695 465898.0957 378751.9569 439561.6842 324310.6486 331737.6819 0 485289.7022 C00583;C01387;C02457;C02912;C02917;C16521 Propane-12-diol;12-Propanediol;Propylene glycol;Octane;n-Octane;Propane-13-diol;13-Propanediol;Trimethylene glycol;(R)-Propane-12-diol;(R)-12-Propanediol;(R)-Propylene glycol;(S)-Propane-12-diol;(S)-12-Propanediol;(S)-Propylene glycol;Isoprene;2-Methyl-13-butadiene M+2ACN+H;M+2Na-H;M+2ACN+H;M+2ACN+H;M+2ACN+H;2M+Na Multiple InChIKey=DNIAPMSPPWPWGF-UHFFFAOYSA-N;InChIKey=TVMXDCGIABBOFY-UHFFFAOYSA-N;NA;NA;InChIKey=DNIAPMSPPWPWGF-VKHMYHEASA-N;NA 159.113 87.7 4;4;4;4;4;4 159.1169_10.6 2912624.194 3535713.763 12022.57882 101434.5602 0 157592.1338 116941.8202 64278.07698 58983.65308 0 0 152830.8098 0 133024.807 49324.3094 10472.2212 2940114.887 6469.63042 110531.4651 0 121421.4643 0 98277.00905 0 0 90955.43731 2261.798811 71146.27701 0 0 69700.38171 0 0 46893.91596 61081.5827 0 60678.46867 100259.9512 0 36336.11742 114735.7445 0 67467.20365 0 84393.25662 0 591158.9037 0 3338432.335 4464668.922 407064.4171 1507194.769 186724.787 127358.8934 262218.7658 326985.8612 241548.3948 222734.8128 165867.6295 174291.9032 90152.62834 192630.4635 0 164367.0439 110491.7176 118249.6518 109368.7328 202947.2724 0 150563.4692 156768.4572 0 116198.776 148991.8947 151244.4093 217180.5568 117499.9884 286154.6285 164236.8975 248112.1036 189848.3008 194453.5201 129939.669 208819.9717 96987.20274 103398.1091 0 216757.1404 0 192958.7244 168085.4048 144900.9677 198732.4923 281478.4203 806156.2361 465865.9234 4588675.037 3130712.918 67146.18927 81903.63722 143031.3198 146381.2324 178541.8846 144821.5448 131718.0336 158102.3665 0 0 200632.7966 244449.829 0 0 0 102895.428 84790.1017 163070.4486 120442.0401 1806409.528 122915.2323 101231.1511 81395.77679 133321.6249 133768.4608 85677.67087 0 4588422.905 210576.7582 160480.9706 122197.176 0 191023.1142 108123.2037 0 145700.2994 0 156599.8048 111174.7737 128460.336 127633.961 103444.3106 109810.5344 104831.2646 182911.9253 1222832.455 3397675.284 3048443.827 142264.1238 1402681.057 139003.9595 107395.0774 126664.725 170217.1797 159318.7698 0 69637.49095 0 153444.2564 0 62206.45102 126114.2598 111463.2316 0 0 0 0 132611.8325 119115.4192 102239.6142 134245.4402 108140.2487 0 146493.9721 124974.5484 469714.8029 105099.95 99821.25307 0 158971.504 66975.54697 0 112608.2313 78862.71093 124006.1463 83127.01346 134588.3792 114234.4674 82643.37329 42987.44304 63329.4962 3600775.008 3846627.033 C14305;C16937;C17002 4-Hexyloxyphenol;Cnidilide;Neocnidilide M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple NA;NA;InChIKey=UPJFTVFLSIQQAV-UHFFFAOYNA-N 159.1169 10.6 2;2;2 159.121_45.8 2719747.159 1838647.57 1332681.566 1443477.797 1315655.2 1041481.519 0 0 1357715.991 220930.3351 0 593847.0074 0 0 357957.1913 422213.6094 1874591.764 1241501.354 0 0 810391.8506 0 0 0 1044710.633 1373811.343 2282805.915 1102383.274 1005110.598 0 0 3665678.737 0 0 1897756.489 991265.638 0 0 0 0 1426890.294 0 1615277.617 0 823147.7451 685906.2004 1864035.205 1482612.464 5610976.286 3333258.781 1199911.455 1593964.922 1313826.918 1774461.359 160338.0482 0 0 33240.85442 1278143.048 0 2276527.479 0 3189463.917 0 86210.69997 1606740.918 1520972.938 0 182902.4908 3068255.204 0 1207721.806 1556948.573 1336698.321 0 0 1072842.266 0 693777.7786 0 1188908.625 0 1092371.617 186633.7797 1303355.082 2199561.286 2659755.475 0 1279941.829 489072.466 0 73749.9141 1734847.783 1302099.885 1567162.51 1622121.956 4650654.743 3656434.739 1547042.475 1668987.209 885442.9311 1193232.002 0 1462409.358 0 0 0 0 882799.1944 2039023.266 0 956655.6253 0 0 0 0 0 0 0 1379882.006 1040745.449 1082958.155 2654298.557 3061241.784 1732736.838 861383.8628 0 718880.7459 0 0 0 1537115.481 0 2496122.665 0 0 616601.6459 0 1802480.915 300120.3672 801294.2465 1277914.143 2240598.433 1460381.322 4605332.057 2711562.677 2079646.436 1940266.803 1169280.892 1171115.042 1119704.863 276027.5828 0 0 917547.9037 0 0 0 204051.487 881240.1526 1498667.399 2197221.325 0 0 0 0 0 721772.0209 536056.1076 0 733200.5111 1275412.766 589836.9766 0 627451.2216 0 0 3303520.296 0 0 0 0 317046.6406 2358354.442 563410.4619 1018572.729 936903.699 4012160.164 1871880.404 3106189.47 5348181.648 C08283;C10155;C12535 Homostachydrine;Lentiginosine;Tranexamic acid M_[+2];M_[+2];M_[+2] Multiple InChIKey=XULZWQRXYTVUTE-JLDDOWRYNA-N;NA;InChIKey=GYDJEQRTZSCIOI-LJGSYFOKSA-N 159.121 45.8 2;2;2 159.1381_24.6 1109533.654 0 191158.3483 154815.4494 185149.3522 142057.5604 342920.616 592354.3246 577395.4025 558742.0606 585178.4451 599962.7878 1285819.13 659813.4019 720178.159 464338.3195 0 340973.0563 903315.1425 673739.7735 222434.3136 486616.6493 105678.2797 980766.025 158001.7233 0 648750.399 1709552.906 346603.0418 0 610214.7295 430639.832 0 554124.6355 716359.5346 0 576975.8789 505598.7602 323614.8003 575346.027 828369.1412 309923.3779 443834.8359 0 0 127346.2479 0 0 0 0 0 0 0 92488.99051 2120118.721 499527.235 0 627026.3671 1119383.535 719175.5385 868998.2347 796185.8291 589253.6438 828639.0725 194422.8257 1304218.242 312356.3141 370429.6094 677100.1301 532559.233 2030887.462 555417.3945 1122315.873 155742.2288 127727.0861 949053.6111 770508.6671 527027.7982 464811.9615 217494.7084 568006.9285 276296.8932 936842.0634 788611.973 796066.3101 521103.0691 683675.443 307699.1933 921334.0278 254865.8949 435308.4243 611155.0643 0 213181.4256 0 0 0 0 0 0 132326.6382 57856.9078 852748.8989 848314.0731 514040.8941 293696.6832 1000315.186 1987999.246 1754895.227 628189.5459 217865.58 117152.7316 293028.5545 315745.2355 740654.8642 419900.8534 368314.9875 996636.241 717342.3744 407759.3982 66777.09269 104701.117 777099.9575 656421.3153 491583.5366 281712.4259 284384.0332 876304.0694 1076121.476 0 425613.0821 559612.5419 1166332.175 1714059.79 325098.2819 374068.2178 355762.4576 802294.2828 751800.632 928672.8987 88645.60118 36250.74879 0 0 1608037.617 0 0 0 0 0 921350.075 340979.8009 176720.7755 373361.1455 591119.2521 270483.4175 0 0 726924.4556 189021.2848 360033.5843 276378.7772 0 512077.0087 1278334.174 629939.3702 1794902.922 127417.1878 0 1008724.889 243782.1049 900616.4639 898630.2868 817489.4474 919281.7065 1258086.919 209822.483 2156962.166 1079690.306 1063012.599 548997.8957 1392513.21 352826.2201 245005.6348 83221.0099 0 83825.72749 0 0 0 0 C01601 Nonanoic acid;Nonanoate;Pelargonic acid M+H Unique InChIKey=FBUKVWPVBMHYJY-UHFFFAOYSA-N 159.1381 24.6 3 159.1493_85.4 0 0 0 480810.681 1867260.883 1738953.142 234841.6532 912294.5427 13338475.36 2697530.688 3224052.82 1244003.796 1423158.164 1244263.353 641843.0548 816091.8938 599185.3369 541931.4119 0 636004.6709 993844.9176 2418453.794 64858.68488 744558.7049 1819511.296 2101927.142 1879860.777 351833.764 1748759.252 884976.084 1507672.831 2335087.839 4550057.074 1411384.433 2067656.381 1378191.477 2720864.436 2357599.711 667081.4295 1260408.327 1092033.821 3547403.48 3660520.21 2224704.538 1439514.049 1954849.339 966685.0954 1135725.644 0 0 959245.9044 441112.5866 283243.8099 397422.2254 2020736.657 0 600088.0701 844911.3773 818358.479 1648968.23 0 634612.9211 4497215.669 1421855.894 736585.6811 834374.9433 1149529.094 495863.7849 323737.5478 883201.9627 812942.9454 3939409.848 192176.1417 249105.2068 4737129.156 5280799.914 1410585.076 0 1634509.95 2400302.603 1857939.371 1118116.947 3919867.314 4456571.683 1673519.162 3696278.117 0 1839919.108 5081090.662 9656024.067 925248.7546 1342041.088 1503200.301 1960655.677 160603.1193 1635522.843 754288.957 1671541.2 973413.4606 602713.6261 565853.2468 552098.9686 1067530.168 964470.8622 1808887.598 831662.6879 1186799.099 1009570.314 1123051.68 10287834.1 1437364.926 722138.0734 3275364.033 913881.4384 805052.3959 592025.2406 746896.7066 711206.4023 1334947.708 855971.5033 633426.5861 493780.3575 1455417.159 1849346.52 1616564.407 2695899.891 737482.8965 1528047.109 10927775.44 1433113.324 1534525.309 1555541.403 1938644.691 1974234.06 5765039.781 999401.9617 770019.8131 783407.6542 781017.174 1085170.159 1202844.98 1160656.179 765629.1519 836122.4674 0 552768.3677 662997.916 751448.7298 288646.1083 263729.1722 1329597.292 380559.7752 696326.9677 671880.558 1630601.427 1714582.24 11832.15573 0 1149087.228 2148315.588 3300163.385 5161847.16 2378396.892 1197562.804 0 4451455.343 483428.0309 238284.932 206353.1925 1713038.471 1033935.496 1163264.748 337261.7363 1648283.437 2341646.915 10730821.39 1659665.46 488994.4225 977383.5195 735231.2915 2625790.423 807350.5293 2090074.841 2407902.916 8026198.565 1117419.868 975216.9433 1232531.71 597255.8252 163805.3462 694317.3307 C19277 N-Nitrosodi-n-butylamine;NN-Dibutylnitrosoamine M+H Unique NA 159.1493 85.4 3 159.407_27.6 0 0 0 0 1460826.669 571949.7305 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 506004.0678 576850.1016 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 549072.6195 465061.8479 0 0 0 0 0 0 1402459.46 1125647.952 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1645556.798 1893556.455 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1581421.789 1451096.244 0 0 0 0 0 0 679141.2565 818280.8044 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1479923.734 1401907.112 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1237827.782 1576720.679 0 0 0 0 0 0 1049186.642 1136353.73 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1219188.765 1125562.348 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1180495.356 1091725.73 0 0 0 0 - - - - - 159.407 27.6 4 159.4958_153.9 311947.9741 747342.4941 972187.0309 460286.6241 0 0 429607.9114 852614.4661 0 344830.9086 1178318.987 616713.1098 0 957426.9244 737205.621 1126377.523 1848042.801 976355.7395 524680.1225 1237549.126 1437252.222 0 959403.6212 1492783.538 1333826.313 883951.9903 1012101.707 1443307.825 1608426.21 0 1347476.235 1013520.948 0 1539539.193 1195963.92 1297231.952 0 0 1150850.962 1122346.668 1378817.566 0 1332276.964 1173520.875 773283.4889 1151718.261 1672132.539 1536383.777 1970807.017 2254599.468 382231.0709 1052364.122 467661.5035 1158450.032 1882056.923 1049285.046 1087452.312 1340267.858 1620765.712 1127707.827 972045.2099 1295186.409 1440144.479 1966149.611 1818855.195 1947333.596 1655041.201 1058485.991 1413977.349 1786492.597 421017.5377 1175472.54 1211973.629 1033675.783 943447.231 242608.4288 1042046.058 750281.9878 1250260.796 1041252.015 1246949.865 1036011.609 644516.735 1018078.267 806762.6853 710969.269 1049966.444 1450381.688 909082.5941 1098793.164 602602.1267 1445110.529 684930.333 1174761.081 1899779.833 1086834.493 1598487.25 1264171.181 2059782.782 1745608.391 1095342.63 763600.4682 807916.224 1120677.05 1659812.168 1391136.603 1464911.205 1250255.832 1539195.343 645451.3644 1354037.573 1339621.663 1317498.665 961447.2746 1567597.994 566351.316 528665.6467 863071.7551 1267004.021 1086858.387 504688.4929 1160201.781 883681.2394 1501857.252 1692626.037 1274561.39 777327.7497 842240.7512 945722.6448 1554498.148 774948.5555 1382002.08 1388443.691 804443.7101 1548785.552 1476696.212 1367407.894 1381184.946 762064.5172 1009047.477 1366058.786 688530.2004 1159230.032 753426.8836 595547.8474 1332891.745 1648417.932 2415284.797 539583.7277 751563.3843 1200821.741 929984.6834 912048.95 870944.5307 913138.8439 1109706.475 1150232.878 1441266.738 1551069.629 361192.0169 1413151.236 592869.1293 1303185.436 1292845.194 0 803639.4947 1632199.713 866244.1676 1014035.655 949889.9535 1346384.011 391363.7321 1394721.9 740452.4542 952957.7384 1563618.202 523621.3601 447019.6791 1368162.743 1354032.414 1573401.836 813878.7881 756623.3323 1035776.096 902892.9365 1160026.085 1488201.446 1467593.018 2068916.806 2164224.561 1234442.757 - - - - - 159.4958 153.9 4 159.5266_86.3 0 0 0 0 1171626.874 1431578.885 875592.8287 1305687.451 1611990.246 1086138.442 1237547.312 2626380.574 1913608.008 1554734.007 523586.8479 862210.6712 1923737.479 1043678.469 725876.3884 718385.1657 451643.0653 550345.9519 1352331.835 1084603.767 1048830.372 561789.5726 1040361.709 1618687.721 1346883.017 1728278.059 498478.0111 608685.6306 1159827.003 2850661.043 731062.7561 1678288.017 3136439.129 1343585.088 1194254.744 780458.3754 853083.3936 2829052.421 907533.6814 713750.5846 751273.8502 997238.8577 0 0 0 0 0 1642088.231 444762.7873 0 2154626.305 879201.8767 1110160.145 515858.0958 855474.9352 1436481.493 0 2488631.043 1993454.975 1604615.947 731801.1027 360413.5893 1042574.974 592225.1242 1881025.938 1790957.06 0 1534015.243 0 0 2093080.605 1081675.209 663992.7923 0 904052.9194 517070.8645 438342.5931 532330.4868 880501.0016 2096884.689 298339.8763 1711456.416 610921.5548 0 224256.9798 427137.2995 637429.5438 474689.5149 406141.609 373891.4585 0 0 0 0 0 0 0 208112.0368 2933390.727 1227010.376 1581575.889 806109.551 719693.1951 506265.9195 716469.2658 2026565.015 474121.4162 0 1342941.055 444416.8567 256812.6115 976086.2999 519142.9858 456208.2358 823508.6317 846643.555 0 0 1849360.591 927100.9188 377178.4146 1323460.123 707388.3745 1344792.077 3283243.989 837994.7005 953864.3807 878909.3972 799232.5081 481968.5122 1653401.514 0 0 0 629888.5648 1355501.499 0 527348.8325 0 0 0 0 0 0 0 0 1260795.906 1800221.233 0 1005601.392 1129476.668 572058.2413 502645.8867 1172446.342 1188848.902 984051.0942 892326.89 612924.6899 2048823.629 0 0 610768.7007 688887.1207 0 0 703424.5993 1200803.765 1977250.77 0 965365.8548 1087349.526 1268357.81 0 317290.0726 0 1121458.793 2175635.068 230869.359 385553.4692 1685866.338 514356.116 0 0 0 0 0 0 - - - - - 159.5266 86.3 4 159.745_94.8 0 0 0 0 906343.8961 538164.811 0 0 0 742341.2402 25360.03815 0 0 101090.7668 0 1411399.377 0 0 0 0 2287057.02 1678722.39 150518.6923 0 319493.2122 380279.1387 0 0 110511.4883 0 0 1624187.328 467248.0707 0 0 0 3598295.497 1488783.279 0 0 0 235783.6808 221130.8093 991007.6359 647273.8817 270971.8542 0 0 0 0 1695813.754 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252315.2518 120125.9645 2300999.993 2827606.111 0 0 0 0 309144.8003 419758.2965 0 0 0 0 0 0 0 0 0 0 2121186.051 0 0 0 1102787.897 0 1251477.268 0 503943.3048 564713.4362 0 0 0 274867.883 0 1547735.284 3187661.979 0 305588.6867 0 0 0 1545644.383 0 0 1010229.456 2618130.752 1057349.28 355473.0448 487461.0994 0 0 0 0 0 0 251315.173 459287.9501 3616341.947 0 0 0 266385.5514 315908.1272 0 0 0 0 1597775.61 495886.1439 0 0 0 321992.8078 0 0 0 1789215.94 598824.3847 505197.4902 0 299172.3381 564520.4254 390614.9883 397640.0955 1904673.177 355412.7402 407637.7457 345139.5744 971126.1093 932614.865 2030958.284 398099.0721 382498.1911 345479.7011 0 0 0 0 - - - - - 159.745 94.8 4 159.9356_116.7 0 0 0 0 1876476.707 885047.075 1024089.077 921064.4951 768895.6176 1064896.136 981020.1933 861796.3157 1208971.678 957229.3373 904442.7697 971523.417 915716.275 826773.8819 900143.6357 776615.6649 928473.0175 1318196.552 693680.3829 1322698.56 1009103.872 997769.9549 761200.366 905878.2188 1276307.045 951005.1505 1450550.01 945233.1483 877492.0322 1083521.81 1198041.255 710765.1128 924777.0967 1060369.783 978571.2738 1126875.619 1051304.904 997551.7523 1599008.54 1192633.525 1270668.038 1581041.081 0 0 0 578213.4089 362390.8108 0 556128.2087 691881.0016 553696.9399 1217492.44 468905.9536 503014.5447 784156.0701 881860.6021 1007391.622 1359156.689 563419.6141 2731484.715 1042762.516 1045297.926 646760.1225 966929.1991 1094230.024 1202074.697 1122639.344 1262229.166 843796.1347 950837.6872 1427642.778 1220331.571 1533415.725 1309314.028 1503006.108 1431803.936 1288373.484 1176104.448 1065546.395 1334054.986 1703822.126 2360000.591 1494474.608 1765811.827 1383573.818 1587640.132 1484860.277 1785621.22 1333465.251 1257016.689 479270.7336 377803.0021 571743.4308 146480.4827 213492.7588 199628.4438 599134.6978 506316.2451 976895.1816 1198713.687 1024245.572 1224984.791 1206823.655 2193841.859 2177009.352 1527518.457 1756232.325 1231872.718 1347641.011 1556546.281 1369191.577 1535496.739 1576888.438 1631023.576 1910813.14 1825137.31 745079.4221 540033.3124 1500360.567 1512453.015 1359803.174 654394.8944 1582139.436 1527264.381 1823557.238 629128.3186 990138.7157 1367743.656 2174799.205 1404854.491 1399350.346 1404855.111 1716636.197 1724454.908 1929621.859 1642236.984 1097287.96 923646.8297 206691.2798 297563.1108 142184.1269 148250.2363 0 265955.3216 707132.7406 762217.4707 2350765.135 1202264.816 1457925.208 1476094.206 1858093.431 1238119.456 1523272.191 1490765.007 1166003.829 1810505.493 1946784.45 1825028.174 1005265.345 1365781.541 550181.8129 1842426.422 1930670.131 680689.9729 880521.7554 1476327.201 939925.899 908573.2024 887323.8241 1921884.494 668463.4863 995479.2401 1177624.726 1042107.672 1529925.975 1769867.417 294209.1233 1539473.351 1577453.78 1438854.051 2506475.718 1378973.432 1463581.637 456956.4085 425960.9048 93669.01729 541018.9934 - - - - - 159.9356 116.7 4 159.9618_287 0 0 0 0 107449.3696 378336.7768 1229797.858 1399719.55 1352573.039 1390104.745 1410905.253 1863656.245 1550826.676 1504493.061 1962012.847 1491061.411 1869095.717 2127211.594 1728522.92 2033470.556 1980772.215 1849795.071 2255502.106 2134788.577 1428240.015 1286012.921 1923336.148 1544362.11 1837467.09 1459081.836 1866497.312 2324672.242 1513183.065 1952391.104 1893374.79 1746443.149 1877244.141 1829751.959 2092616.27 2174016.357 2026100.492 1358204.197 1350464.936 1348496.489 1024989.768 1208854.377 0 0 0 782017.6836 554015.7943 443896.4439 1579909.146 1902003.019 1887287.359 2102005.232 1975575.919 2229588.012 2186330.316 2319004.75 2426441.885 2073134.686 2007208.843 2397426.726 1923239.031 1595545.271 1938939.975 1403473.448 1471929.896 1935301.571 1411342.702 1830691.631 1787892.571 1770713.089 1990927.974 1563043.933 1702435.136 1693633.386 1248268.851 1476540.325 1612373.656 1783593.711 1533786.197 1693324.273 1535616.079 1519851.3 1700801.182 1755564.572 1945985.008 1068528.415 1766561.051 1519547.342 1351469.489 1457299.677 769951.461 536634.9831 713493.4715 768855.3154 147561.9702 384250.6449 1376816.969 1859779.817 1221499.844 1859049.294 1754981.614 1927324.145 1960055.559 1852033.861 1669546.677 1573872.81 1380536.922 2004765.594 1360988.821 1363948.065 1680238.873 2040051.283 2311511.772 1754227.407 1888497.302 1926287.11 959386.609 2155016.198 1787563.951 1779142.273 1595189.864 1233859.75 2012289.096 1938439.887 1449694.16 1591514.029 1516049.589 1830459.522 1614614.895 1918575.985 1629007.076 1712606.186 2019124.802 1632877.5 1429794.962 1700752.491 1301971.128 1335923.485 553310.6999 0 357206.9063 605831.6101 412183.5993 512624.3038 1309953.374 1826981.775 1455244.354 2290315.771 2147198.73 2257835.466 1904063.708 1892334.313 1611274.215 1353424.515 1949819.24 1954457.757 1855569.248 1624945.445 941765.7198 1238701.526 1955603.516 1559689.616 1498015.62 1945187.85 2209861.713 1494208.3 1513663.296 1594878.818 1822050.074 1531061.423 1635442.042 1567526.179 1481885.412 1841998.291 1794003.668 1479465.117 1716073.741 1404470.083 1511181.921 1401419.646 1479935.433 1423045.018 1351553.431 585006.1319 249694.7837 190478.4937 1313355.53 C18448 Methyl iodide M+NH4 Unique NA 159.9618 287 4 159.9648_286.9 0 0 0 0 128445.0412 423303.9028 1946728.461 2528075.191 1978256.192 2169660.132 2276431.719 2465852.974 2385791.093 2450082.357 3006824.438 2459744.571 2586182.661 3384291.896 2856402.554 3316603.793 2918753.893 3000620.952 3589883.231 3317177.387 2025007.67 1876549.061 3196929.843 2432763.4 2736557.004 2560451.64 3070738.182 2962290.821 2314959.33 3002915.893 2813218.671 2748420.482 2752380.789 2755157.336 3118963.453 3137763.516 3129015.002 2201567.353 2037881.621 1923516.586 1627288.018 1933022.954 139613.2576 0 0 1019135.756 698945.8742 719803.7197 2460146.869 3070828.512 2877739.063 3102213.578 3261475.631 2604196.411 3473766.981 3377870.646 3680846.264 3465554.05 2919816.188 3625643.32 3002051.61 2499477.193 2993410.2 2847238.427 3073202.536 2861440.736 2788543.128 2148060.278 2822361.198 2799216.284 2877091.807 2319542.8 2508095.667 1913372.088 2490885.436 1632505.473 2390426.81 2455381.176 2105333.629 2612257.611 2322976.68 2447059.361 2438307.555 2793198.172 2018696.974 2494449.12 2658532.064 2385658.848 1526125.017 2020434.077 961955.5075 741928.3503 1058154.046 1075867.409 184959.3153 379766.7687 2171781.707 2812033.009 1539085.792 3007944.197 2854222.982 2850444.577 2894430.312 3184640.826 2555521.256 2562096.705 2202078.195 2048048.675 2015652.388 1885923.047 2905155.556 3036932.52 3063807.764 2825006.513 2695236.381 2860313.205 3375797.465 2288364.893 2865002.298 2886396.815 2628276.655 2231179.881 3109227.832 2517554.597 2073123.888 2486039.59 2147496.705 2424174.496 2532637.385 2857143.349 2180487.074 2842182.934 2772387.744 2689222.048 2177642.835 2658200.805 2194770.876 1757448.274 561622.5373 495560.6923 324646.4553 762106.5177 526484.8626 0 2068940.006 2872263.249 1797839.971 3591783.951 3509515.589 3594263.941 2869698.734 2931300.149 2313550.725 1986370.553 2859162.231 3198095.974 2473814.178 2697175.658 2362121.837 1710311.644 2542798.106 2420936.647 2616840.903 3331402.178 2451261.687 2129744.775 1937959.103 2319216.195 3199672.692 2351294.74 2285612.309 2417792.602 2331477.475 2813520.811 2383252.85 2213428.538 2747114.106 2240729.416 2423953.627 2136421.244 2397371.498 2170393.62 2303644.579 703608.8189 516328.4519 522951.3333 1812364.677 C05703 Methaneselenol;Methylselenol M+ACN+Na Unique NA 159.9648 286.9 4 159.9691_11.9 6764570.15 7145950.618 6438363.026 5699162.8 5409905.894 5542872.465 4663479.468 4133336.882 3985633.171 3616864.278 4325635.706 3946581.847 4038978.482 2514717.406 3540095.129 2806013.939 2221211.391 3227267.864 3170266.035 3604821.733 3438431.547 4089683.273 3481533.85 2889594.407 2507050.746 3109974.103 2990029.278 2939669.584 2359842.244 2196980.229 2445147.083 3050181.644 2981159.933 2674353.267 3653294.155 3192002.077 2743097.194 2587895.557 2854444.625 3430690.616 3137680.259 3220485.714 3340626.649 2445436.086 2613204.423 3764232.988 3155069.811 2600722.315 2215118.541 3352047.016 3779625.856 3022086.714 4239615.421 4749114.093 3966478.888 4209218.579 2509104.651 4464270.176 3631012.902 4285706.89 3737942.909 3646991.441 3809087.371 2265743.362 3314160.935 2550470.554 3152162.87 2702232.017 2648683.93 3717092.006 4243612.604 2898483.425 3561669.772 3291218.672 2596759.284 3845408.882 2887160.111 3622973.17 1910858.517 4007876.649 2623246.103 3642692.506 4738350.955 4989351.339 2824987.904 4411009.058 3715710.17 2676266.126 3242584.745 4424422.712 4073608.959 2654255.112 3326423.653 4656034.055 3082517.48 2595004.846 3824434.373 2082983.653 2302901.563 3142093.438 2829029.231 3344445.432 4103879.786 3158803.327 2570281.193 3301828.281 2907572.265 4486829.575 4572403.166 3802300.591 4556572.487 4720508.544 3705514.847 3143924.753 3515615.129 3473502.899 3506047.035 2494169.361 3205530.739 4348405.76 3203129.408 3045312.598 2291123.853 3581982.312 3915593.811 3784747.16 3443260.893 2404470.796 3055044.094 3742570.506 3925569.631 3292754.854 4352807.158 2174564.583 5840128.199 4811310.579 4022344.229 3505130.82 5526591.395 4079084.912 4582577.388 4084323.166 3963299.856 2608003.838 2874031.662 3350275.299 2272841.505 2926665.501 2955932.617 2672927.619 3098153.14 3409068.398 3752311.557 2821369.62 3201730.518 4256752.614 3953401.115 2629669.899 3399519.596 3695914.239 4013513.485 4506331.148 3885988.648 3602344.149 3942975.419 2863231.942 3619198.608 3689846.358 3653095.062 3602554.695 4117877.44 2646183.802 1972108.031 3721127.28 4387618.583 4797323.681 4498893.372 4444076.495 6143253.172 4134296.616 3849195.55 4022043.495 3548575.786 3934109.455 4296535.549 5096622.256 4956326.948 2870627.915 3263311.345 4177435.256 2752139.703 - - - - - 159.9691 11.9 4 159.9691_274.3 12646437.58 6113028.162 7144651.456 0 10853247.24 5109011.514 7121392.127 5226947.404 12133877.27 1101749.307 4440720.141 12692508.08 8961238.595 1776757.099 7979984.716 12558924.32 9569320.414 5664439.241 1765215.377 8409636.58 3805181.952 8304856.051 7372793.016 8671410.75 9224850.553 0 10356988.67 209549.8581 8025539.804 2847015.316 10422096.69 13446667.55 10861520.87 0 0 0 2469584.585 13014692.59 14193913.32 2696889.636 0 21484957.13 4019581.398 0 11087706.45 680989.0689 0 8317524.844 0 1365690.195 1677575.776 1426115.052 7472496.88 1859027.643 2072212.089 2359966.001 1806189.625 5724929.569 3736305.412 2000025.959 923425.6202 12052461.57 11549118.62 27375049.38 1732438.786 6655679.555 6582802.689 5592327.65 2841078.767 17589909.83 2250758.112 8523842.673 1823910.802 1848523.703 1831798.45 1008506.061 9252430.908 1946804.268 1864788.362 6212695.789 10882929.89 18813759.82 6269067.224 1418283.063 8697575.746 9777407.128 4222217.683 1914512.127 1657732.674 4848975.677 1965031.38 3370928.912 2559859.486 5229361.378 1702254.969 1108567.875 12365339.95 1621395.341 3308260.039 1175587.178 1597365.182 1489493.52 9639569.022 4571482.116 3943299.408 11874363.85 19198830.2 18496324.1 2994661.072 0 12344112.77 13957185.81 7624895.332 7703851.965 1175557.148 1772843.197 2908386.11 2008674.819 10033509.28 1814546.145 1767585.197 1792745.794 1380971.555 1717400.002 5118473.204 10428149.89 3428473.83 12510201.08 6092776.778 1911523.499 1774242.868 2448792.137 10620998.32 3410085.156 3056094.031 1584692.55 5116861.253 8097080.131 1837749.963 8426293.455 4376962.017 2287042.979 3343752.141 1578021.418 1413250.627 4075763.575 2120014.282 1825872.519 4557405.323 2470998.388 21947300.55 3424651.427 2350242.639 11366789.69 14235345.89 2469121.434 9992003.318 8418146.266 7331927.589 6365075.474 2488794.797 4691689.336 1718363.973 6068016.732 1767717.03 4724388.759 1825476.915 3046344.408 2262804.265 16364017.5 3000671.865 2116564.537 2216054.639 1868209.859 2473669.437 3984502.712 2036599.085 2308070.615 16598854.5 2040030.542 5269000.864 2178023.705 9746704.705 2036707.371 8739263.224 4908227.241 1896971.048 1599503.708 1939961.953 14422972.93 2188451.386 C06791;C06792;C14039 trans-12-Dichloroethene;trans-Acetylene dichloride;cis-12-Dichloroethene;cis-Acetylene dichloride;11-Dichloroethylene;Vinylidene chloride;11-DCE M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple NA;NA;NA 159.9691 274.3 2;2;2 159.9856_127 333030.499 0 0 0 0 0 242174.7982 462560.7188 1027579.927 539374.0178 0 0 0 933388.0278 385577.3711 174622.8829 671069.884 487718.6807 0 402107.3112 243004.8571 80772.9279 383151.045 286245.2278 244232.2678 37526.62063 207751.8906 809061.1112 599420.4432 710142.0186 432343.7772 196123.4142 124612.7563 460210.3803 103973.4178 478411.3878 100308.5994 209602.2413 216911.9576 257090.7934 266409.5636 401261.6853 819614.5479 574103.91 938413.2351 0 0 0 0 0 0 0 315167.9574 312358.7353 423172.1517 557777.884 1098513.347 606378.7225 371654.1152 276267.0488 317819.8434 290804.9122 457325.2095 524571.9283 319134.0632 269402.8722 613639.6332 198933.5382 287997.5411 438677.4783 255287.6571 236227.1497 235450.9579 450002.5985 726792.1141 205647.4742 308115.5944 982915.6764 1222266.585 491916.9577 1110976.224 696598.9921 290278.6072 421515.4942 636803.8384 1566252.842 628766.1189 797953.1103 99907.99548 317067.4062 600760.8953 205653.9528 809828.5986 687389.5808 811037.9277 0 374388.6798 0 564594.0785 821673.4206 248732.0646 274488.146 496588.2585 138871.6387 330192.5414 276452.636 257018.3386 712510.8254 491133.2607 6751.564561 65995.22449 288168.8106 573211.1534 220576.7456 577565.7389 1247838.057 573751.2019 181952.9504 921149.34 393000.86 615230.3132 453920.3633 160676.7321 247512.8077 705561.9756 26953.61112 239969.7352 182671.0964 421202.9042 1516795.757 919028.0836 411564.4773 1287801.646 435476.437 664886.3345 540889.8427 504619.5755 150344.0297 605796.9016 25784.97323 120385.3889 398947.1496 476515.5527 1309547.148 854872.3524 235484.538 1626685.305 0 293887.1834 215506.8614 12972.55075 636036.7462 465295.7892 445342.241 422553.9072 704326.273 284493.9032 382246.6335 207043.6993 221927.3537 533622.8326 362542.9019 901802.1656 934392.7844 549011.8581 819085.2159 255219.7541 339741.327 280512.433 324428.6589 857692.9129 138872.6073 523130.8302 405338.9256 177153.689 626213.8638 31438.82221 28424.98664 796165.6475 453384.6285 308227.9502 445115.0815 82375.51214 231213.8219 808765.9371 577765.041 394268.7258 1662539.282 1691537.426 860841.2198 646111.2106 C06636;C14714 TDE;DDD;11-Dichloro-22-bis(4-chlorophenyl)ethane;Dichlorodiphenyldichloroethane;2-(m-Chlorophenyl)-2-(p-chlorophenyl)-11-dichloroethane;mp-DDD M+2H;M+2H Multiple NA;NA 159.9856 127 4;4 159.9895_110.9 215259.7678 0 588388.4089 0 0 0 214489.9675 465472.5367 283916.4852 0 0 0 0 943955.3989 211605.2695 443331.1137 271946.7969 223295.5673 688008.9421 351224.1376 382028.5125 599017.521 253824.0579 629324.0124 722415.6833 100917.7157 204063.2014 527118.9322 257788.1187 623082.9372 354790.3344 268738.8805 199911.8345 212189.1478 815872.1858 1280944.579 767770.9718 693597.2141 660967.8506 346635.6924 495979.2518 701466.9294 792554.8867 374339.3676 359051.1323 0 0 0 0 0 0 0 269068.8609 363371.1114 584520.0119 771586.0937 1117554.27 742780.8692 285474.9958 193740.4467 534697.9819 151154.5826 855435.9006 504431.3967 420878.8157 212141.848 210454.8159 209677.8087 206747.2899 356206.4998 820676.0674 702966.3613 214356.3643 135033.7479 96221.91862 2018945.887 389480.2036 457662.3535 503404.8666 477333.3863 757854.0744 828258.9969 392813.9038 2318497.288 0 890417.7359 385423.6207 0 61674.91383 386853.791 262859.2251 1425121.596 1446001.715 1587354.639 140460.4137 0 0 0 0 0 105336.464 95675.69808 672267.9052 293123.5931 1183079.463 321838.3884 903776.8073 1032493.617 0 1674870.309 990071.2438 186161.0047 0 868060.4496 347855.1492 286372.7542 136752.1701 581964.2893 602905.6964 379427.6174 97962.41172 102257.79 673523.4404 755443.8778 0 0 595742.0985 863667.7542 0 0 0 792764.0511 1336491.341 245331.7575 1682907.604 0 1062592.665 0 0 229561.5831 695076.5554 108527.7958 134235.1072 0 0 0 0 0 241566.018 266938.8494 492549.8501 867055.4005 189014.2479 363472.4189 59021.80393 1402523.101 92865.31743 372041.2771 345878.5867 436096.6212 1274009.139 2031078.471 0 0 0 758252.3162 463346.7585 249397.3036 267474.5073 840157.3624 409533.4388 470380.9539 420187.6362 141710.3124 307445.8252 642114.1113 178567.2494 487278.9315 154050.4695 319173.5634 21128.03784 430817.9153 785548.6213 274469.7661 216574.7663 196620.813 916990.0672 0 0 0 0 - - - - - 159.9895 110.9 4 159.9981_82.9 386906.8261 125894.3282 0 0 0 0 0 2067231.425 687859.0152 182057.45 149248.0263 0 0 89594.91174 876243.7873 212412.8032 2583225.479 0 0 578564.0935 114492.5614 1506055.267 0 0 0 0 1072443.222 1209141.028 285857.5491 0 122954.4999 940262.9042 69739.23224 288691.839 138322.9884 0 0 0 0 154523.5455 0 221369.9297 182323.102 0 0 0 144420.3434 146017.4655 1251899.359 0 754778.9176 0 0 0 216951.4216 2648656.152 0 0 0 142449.5679 0 1165652.752 289325.9106 0 1770350.384 0 0 206381.588 0 0 0 356430.942 0 0 2359343.994 180156.829 146195.8598 0 176656.8831 170366.3993 181236.5432 764318.2776 325603.4772 0 212648.3104 0 173361.1998 189713.2228 617579.3505 749986.9791 1505680.702 0 0 0 0 0 0 239769.533 0 257491.7046 0 0 0 0 0 1281616.764 199846.7125 0 493440.5156 0 0 269223.3157 423199.3029 4530368.008 335612.419 0 1507167.187 195181.3264 256175.1156 0 0 0 1008864.094 0 0 264268.1762 2019350.179 242078.9743 0 3155554.505 297781.546 235712.45 261027.7682 1193151.32 710429.2646 240277.3168 276032.6976 206030.6207 345414.1299 241638.0842 0 0 0 0 244394.318 0 0 0 0 0 620841.8191 0 0 0 0 0 820507.2804 1544234.081 0 7208.419779 23929.55965 0 0 0 0 109826.529 915023.9099 0 0 6341.829411 0 0 0 0 1784941.592 555225.1548 2310901.131 588990.8223 181033.9047 0 3378631.684 0 0 875424.5943 0 0 0 0 0 0 502894.6258 - - - - - 159.9981 82.9 4 160.0123_114.1 0 0 0 0 2272012.523 2538243.624 426261.3426 1512269.564 7257250.707 4162267.329 3387356.402 2563078.734 4898159.979 2490791.017 1477266.066 3105297.717 2340477.197 1181961.184 2754022.289 1000994.282 5527278.736 4346465.991 743639.6679 1038718.648 2768332.474 2854554.142 6636455.34 3574382.453 2661379.306 2496703.047 2644235.302 1836476.59 5469086.154 5797574.458 4379219.717 10511765.26 2558361.732 2531741.917 1604994.546 1827769.731 1290631.123 4291179.581 5238119.021 4027248.899 3458773.072 2942351.896 0 0 87719.00889 1246609.354 1042075.751 1088360.011 1796038.042 1993714.314 2820142.214 2081742.007 2403518.416 2464397.142 2727130.791 3545716.287 1997759.877 1737513.456 1806394.402 1508585.381 1653399.874 1460007.525 1604052.941 1445491.604 12629871.3 2897715.367 2059337.318 1737432.73 1437419.567 1362498.911 2156657.754 6883626.036 2460337.396 1924688.825 2409340.493 3224569.867 2587894.562 2139368.246 3528960.769 3792809.853 2539456.34 11204053.07 3645801.036 3100077.555 2051019.285 3446138.801 2045373.387 2720510.183 3091530.435 3013604.379 0 0 0 0 874655.8888 808104.4261 1047122.684 1004194.248 2439925.394 3511351.314 4418644.008 1682188.937 2080266.046 2041826.669 1873274.74 7002279.94 4585722.895 1991335.728 3298114.997 2240056.65 2057010.592 2636247.478 1963571.718 1926105.044 2294610.059 2042701.254 1117629.278 1054009.171 2146935.23 1853802.657 5686615.586 8254802.274 2015509.847 5665477.192 8860216.116 8749552.338 4511184.138 4047449.542 9494427.28 2541617.201 6335452.057 2158659.592 2268738.265 2382075.389 2548521.489 2316536.788 2116816.811 2132737.997 859867.6167 0 862289.0975 0 0 0 296533.7961 345579.6692 3100065.234 545228.7329 2158786.333 1060367.31 4792911.579 3893258.277 2783122.853 2823642.821 2689307.378 4431375.394 4122873.2 5978151.009 3421514.89 3581640.654 1350923.21 4524739.996 2466204.203 275234.7707 200815.5498 4396230.549 5363183.057 2688654.072 927232.4198 4218967.739 4033532.07 5141244.597 4858108.487 2438569.711 7738847.923 2702983.212 3734391.181 3111034.861 2627731.014 9372031.088 6868491.92 3227865.198 2595919.046 122880.8757 0 0 0 C19367;C20396 2-Chloro-111-trifluoroethane;Methylphosphonate M+ACN+H;M+ACN+Na Multiple NA;NA 160.0123 114.1 4;4 160.0179_113.6 169189.6249 1402964.947 1437736.019 1912679.08 7723443.311 9641431.551 4151893.28 7277561.288 14018379.51 12724384.47 11541627.8 9642953.561 9625200.31 8627680.635 6781234.73 13939534.61 10524303.54 4138816.978 8170064.094 5947213.241 8975670.998 14916586.3 4459924.149 5425519.446 11156535.99 9418344.059 10407799.71 7923203.406 11920446.96 8965475.136 10841705.4 8004960.67 10236759.27 8202880.371 11141686.33 8357375.425 9981326.723 9255954.468 6451610.477 11436196.31 8453136.755 11895862.67 16508868.35 11116711.93 11261731.42 13259626.54 2768374.607 2766262.436 3442669.493 2353739.765 1640135.802 1681020.18 3841816.97 4344823.068 7889301.828 5407348.261 8385609.407 6056755.2 6431221.601 7488221.047 4113363.56 5940626.088 9063487.773 10215168.77 7021119.298 5477023.742 6873032.596 7744965.162 8494553.865 8519680.526 3332519.512 10099451.08 4842121.829 4907386.644 10076982.07 17820172.87 9769912.757 7262612.636 10812856.43 11861028.86 8394609.493 8957675.753 13089437.59 16880354.25 11187285.47 19798284.26 12965919.53 12293181.51 8403837.041 15817138.16 8940746.681 12547782 13202702.39 12632063.71 2011474.493 2212459.402 2570147.584 1369557.801 1561933.812 1514336.768 3056218.508 2971189.243 11760113.67 5863435.699 11963569.6 7210769.111 7417007.824 9874822.242 11606628.97 14378902.77 10610380.32 6339478.712 15799461.02 11346910.82 7785396.722 9910227.292 8045904.334 9022138.026 11895937.78 8696197.133 3048615.703 2715781.575 9460125.236 8336866.468 13059268.84 14972381.43 8006654.733 12115229.6 16798334.81 15839190.89 16840015.31 9906996.87 14606321.88 7477844.598 13517093.24 7575188.744 8774426.472 8193112.369 10623810.94 9907707.051 7604800.135 8232074.421 1562839.147 1790629.966 1561304.437 1645315.721 1569799.07 1828220.118 2981329.295 3078844.331 11386582.36 4218344.731 5382807.81 4676052.372 10620695.01 13006729.8 9224792.701 12467639.59 8654803.588 11442920.17 14520954.46 16072026.34 11734311.44 10755331.48 8154463.301 10839637.62 9649040.847 2816767.701 2992861.984 14584716.05 15798838.22 9290658.059 4285019.718 11857769.3 12732018.81 14739861.77 11248697.82 7955146.487 16624302.7 10858074.59 11786094.97 11042073.34 8223278.956 9569754.407 13010852.7 9411474.839 8478544.199 2367559.103 2317114.883 1795388.922 1999388.545 C16281 Thiobenzamide M+Na Unique NA 160.0179 113.6 4 160.0204_114 0 493078.1793 0 0 1871515.829 3081736.891 1043740.192 1645579.373 2456459.872 3487280.913 3353573.266 2738720.022 3040501.105 1861781.508 1728247.192 3865422.745 2075499.547 1009267.239 2562746.284 1442431.972 2431327.452 3810586.41 1179724.065 1617234.996 3126755.95 3021223.223 1666696.764 2236474.786 3017885.059 2406957.111 2753204.336 1807392.865 2766394.636 2001391.14 2649911.039 2822852.282 2501379.516 2239000.196 1487893.882 1512619.925 1695424.601 3431373.602 4365251.346 3194620.874 3433742.788 3581533.214 657875.9096 471788.9096 700517.0679 612140.5395 389236.6047 0 730430.4516 1299465.015 2194896.371 1626767.065 1560395.48 1836593.431 1857743.327 2184098.494 1243438.428 1719983.886 2583232.755 2991531.419 2197311.725 1410423.354 1752090.642 2245263.727 2521310.718 1933945.343 1859092.937 2493869.166 1133855.777 1236070.996 2178296.83 3245909.935 2493027.604 1835079.321 2584501.618 2984370.616 2236212.167 2327092.374 3550560.517 4297960.657 2643497.245 4629125.97 3228845.478 2982671.442 2261829.666 4114176.582 2221563.566 3261037.495 3479617.514 3137751.12 627632.9599 485709.0884 669540.3069 527803.953 539964.534 521856.2565 892261.9657 815473.2069 3075383.045 1606817.64 3131512.168 1808680.214 2210037.088 2880356.117 3105916.171 2153251.595 2925055.92 1644111.521 3977976.23 2825602.196 2052973.763 2558943.246 2059208.439 2199984.812 2838420.222 2505074.819 882563.887 761060.8993 2405773.639 2051418.239 3485860.662 3713374.634 2197131.28 2806101.682 4580554.193 4224870.092 3741960.9 2521962.435 3914351.407 2040970.637 3309641.812 2054485.088 2405340.867 2138581.244 2773677.252 2519681.021 2093961.857 2207409.764 499056.8554 683829.3936 519043.7001 521444.0394 680526.4048 636480.7138 911288.5177 986122.3475 2931126.203 1195490.736 1490561.572 1385950.574 2659428.419 3084561.484 2480133.461 2865097.888 2080230.444 2966364.205 3361313.975 4066482.176 2867288.831 2876968.925 2305198.937 2888512.973 2378083.877 882423.0342 897226.5375 3902762.972 4022565.628 2599781.029 1322617.31 2864420.429 3427421.718 3831040.757 2927125.805 2106076.787 4319096.61 2812251.465 2867332.893 2760712.129 2257307.211 1993654.576 3249729.238 2365494.217 2204590.076 787003.0962 784085.4143 662949.002 692176.8405 C16281 Thiobenzamide M+Na Unique NA 160.0204 114 4 160.0254_92.9 4755489.471 443552.2579 384158.9639 1913677.001 1674887.772 1888494.27 1464725.81 1616056.162 2302058.313 1921868.411 1929518.642 2856393.432 3429716.048 1969129.974 1205806.278 1269283.069 2066068.377 1469015.894 1461220.116 1148395.056 1161783.967 1439535.73 1845786.624 1554204.568 1644526.029 1426373.673 1258529.414 4029359.46 2395706.261 2702627.418 1360254.514 1317649.51 2530200.084 4071515.733 1603923.127 4167481.531 6670126.1 2445064.509 2308766.992 2372529.899 1799872.201 4797051.94 2841966.253 2513839.783 2045706.479 2008914.114 669535.475 0 6710238.432 0 358350.9607 102385.8185 801802.1006 1077412.666 2900693.904 2187210.762 2345614.723 1264227.639 2501292.016 6683642.807 2399610.142 4682019.624 3746722.08 2827553.207 2826386.045 1483605.93 2876384.923 3068315.481 5485289.089 5042355.523 2483804.022 3337112.462 1035279.176 970317.556 5393517.604 3357610.586 2026418.809 2242827.994 2132064.837 2436489.863 1766467.458 1957578.165 4248022.68 4054995.594 1401010.73 5035757.542 1883703.674 405984.6701 1628357.738 1116135.663 1777388.008 1459957.025 1570295.759 1550741.79 296324.8267 120238.8592 0 0 280510.5259 472139.6697 1034752.359 684687.1345 5735970.285 3124814.341 4796678.075 1830105.108 1914836.429 1295194.548 1769719.238 6070474.037 1430485.38 911258.5105 3239527.747 3111274.5 2064663.525 2514233.193 1665266.515 1411121.54 3385804.486 2794770.504 718334.7237 1019799.952 3552155.641 2448391.995 465813.9229 2610056.477 1990603.982 2832189.654 5536300.315 1433688.277 2287821.912 2781510.45 2539189.73 1962568.785 5345037.065 1079291.667 2022516.29 1331552.125 2726755.154 1246564.754 1490847.514 2079352.307 595194.3954 0 0 405263.8727 1021012.68 289012.2006 986814.6457 1471940.944 3267475.744 2973397.464 1690457.686 3008275.426 3220244.318 1738978.46 466996.2189 2105892.556 3771047.522 4691094.83 1451462.788 1010124.009 982763.5049 650995.1865 4162222.006 1820956.125 2494096.458 1690519.448 1524707.435 929469.0314 2946085.604 3848169.503 1503202.83 3957748.161 2898073.683 4216033.53 1276080.419 3021454.751 793351.6295 3920528.168 5218858.128 2244029.789 1607851.471 5636331.686 1676348.653 2154724.872 1731395.415 185289.4412 201917.5924 0 338054.9439 C00830;C04109;C04478;C10107;C10122 Oxomalonate;Oxomalonic acid;Ketomalonic acid;Mesoxalic acid;Gossypetin;334578-Hexahydroxyflavone;3-Deoxy-D-manno-octulosonate 8-phosphate;2-Dehydro-3-deoxy-D-octonate 8-phosphate;Myricetin;357345-Hexahydroxyflavone;Quercetagetin;6-Hydroxyquercetin M+ACN+H;M+2H;M+2H;M+2H;M+2H Multiple InChIKey=XEEVLJKYYUVTRC-UHFFFAOYSA-N;NA;NA;InChIKey=IKMDFBPHZNJCSN-UHFFFAOYSA-N;NA 160.0254 92.9 4;4;4;4;4 160.0311_43.5 0 5819360.746 0 0 0 0 417736.6779 114704.6269 0 0 3453753.64 0 0 3859824.324 2090149.746 323456.1458 4279058.09 568118.2886 289879.6563 2042602.284 358024.6203 1094807.046 0 1475413.089 0 0 0 634606.9894 1230971.387 0 0 0 412144.9795 0 5139793.425 0 0 933669.3275 392366.1527 0 173564.7653 3740839.318 797499.0759 1533522.959 1458216.762 0 0 0 1567848.83 3142248.678 0 0 2167309.139 1778556.681 522266.6363 1171065.161 566258.148 1809524.223 7015423.861 1369473.385 957252.0571 632090.2526 534093.4211 1737228.738 767901.6133 877355.4557 629842.0718 1951645.67 1014448.126 984098.9931 5217801.364 540401.6379 399462.0469 832995.2916 610644.4841 0 976856.4334 1113198.339 672904.8489 882624.6412 399048.1543 2216676.207 703192.6644 370329.3544 1448570.242 915943.1826 3429450.885 1657642.837 1146127.291 2060875.554 484534.3622 613152.8902 0 1512900.07 0 0 6167250.802 4274548.897 0 0 306935.5784 277081.2582 2559743.608 4349609.578 1446167.193 455566.148 1411641.764 427307.1361 527595.2584 0 1992606.345 285361.9566 1340889.567 1030922.308 524609.1296 1927240.51 1236808.573 1199697.811 0 0 265692.0412 644019.1399 1851157.692 654213.8448 1283597.518 1792274.577 342497.9882 0 2082781.255 3985212.799 766642.1848 446073.3667 7853910.336 360864.6343 2031743.203 0 1289086.579 693668.7948 528079.3645 2689908.771 0 1354401.216 0 0 1776724.562 7356954.256 0 0 75234.99889 508525.8839 496081.2222 414848.7352 637627.7936 917797.4372 2348989.681 2525337.864 5680490.104 0 1096913.527 800542.7767 1238232.559 0 0 0 0 532084.6778 1134958.401 462765.7325 904699.9894 409700.9278 849263.863 0 0 577625.674 0 0 539057.4787 1152413.216 0 321175.4861 146386.9317 3364689.21 0 0 4124859.628 58218.6896 751168.5143 0 0 2824102.163 0 - - - - - 160.0311 43.5 4 160.0358_109.1 0 0 0 0 1028715.75 1260496.806 0 0 0 1434835.507 0 502719.8471 0 3658719.997 0 1229335.894 0 156074.0663 0 0 1253022.352 637015.7665 807072.8138 4603215.749 1576532.451 1576644.859 1692736.02 0 1160682.465 562356.9143 0 2396491.884 567510.6668 0 1151845.316 1664423.839 0 983406.3662 0 2875526.737 0 934004.3683 894944.3264 1480933.622 1897052.039 1954946.896 212865.0528 225642.6576 190979.9898 3453010.135 0 478364.5269 613876.0255 623064.9133 8949383.42 0 586823.7142 0 0 0 0 0 0 0 0 0 798028.7543 0 0 665298.2049 0 2190064.955 0 545034.2411 746290.1991 1264162.734 0 0 0 1900743.156 0 826789.5439 0 1316449.763 2639238.702 2444438.187 0 989588.1038 704006.2681 1035082.334 800813.9234 0 1573899.461 1558073.672 468094.4871 0 500261.3818 0 0 0 0 0 3330901.277 1718033.816 1573166.533 1710175.293 0 0 0 1982113.325 999189.3478 3249896.118 2627639.755 2724567.358 0 0 0 0 412875.4675 2189249.118 0 0 2086470.238 1568216.65 3042173.875 4304581.35 1715425.955 1349004.334 5570712.451 862487.0335 3035654.932 723073.451 1692032.177 242894.2479 5036074.153 0 768937.4193 1925329.679 1793928.078 4077301.334 4600752.699 3944692.836 0 0 0 0 0 0 0 0 1296610.241 0 0 0 1648182.579 2042906.367 0 2120784.546 0 1688720.708 3337689.492 4780516.361 2854152.72 2081605.073 1069658.211 2942608.52 350011.8579 0 0 4002860.38 3483089.773 1077823.71 0 2910304.463 4224752.303 5681272.734 3120790.61 212667.8102 4446767.055 2500721.367 3506694.816 2004805.982 1051098.205 1054668.538 1942413.314 2478349.137 2113713.206 0 0 0 0 - - - - - 160.0358 109.1 4 160.0428_31.5 0 0 0 0 837734.2218 502691.6696 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 569731.3384 712644.9339 0 0 0 0 0 0 6795506.563 0 0 0 0 0 0 0 0 0 0 0 349291.9206 314870.8996 0 0 0 0 0 0 851604.9782 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1552551.597 1008166.981 0 0 0 0 0 0 616429.9564 778864.5164 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 659995.7231 563473.2359 0 0 0 1345137.605 0 0 0 0 0 0 0 0 0 0 0 0 0 0 812118.3024 817597.2407 0 0 0 0 0 0 721019.7711 897783.2703 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 914097.4799 1089848.249 0 0 0 0 C02595;C02868;C06857;C15504 Thien-2-ylacetate;2-Thiopheneacetic acid;2-Thienylacetic acid;Lecanoric acid;Orsellinate depside;Brompheniramine;Demethylsulochrin M+NH4;M+2H;M+2H;M+2H Multiple InChIKey=YTPLMLYBLZKORZ-UHFFFAOYSA-N;NA;InChIKey=ZDIGNSYAACHWNL-UHFFFAOYSA-N;NA 160.0428 31.5 4;4;4;4 160.0443_162.4 738883.1223 1226372.93 1629338.901 1981220.774 1633123.264 816337.9597 451578.6635 958927.8538 1550910.091 2680540.581 2394538.724 2952131.412 2610900.693 1586904.396 797051.7744 1706242.714 2106150.749 1693556.246 1425952.647 2926889.53 3502612.41 1306346.263 2370648.092 2099910.77 2379894.712 1816572.032 1780965.927 4672015.61 2350846.625 2187284.378 901227.8207 2467532.415 1562774.491 2801884.761 2008931.51 3104026.834 5244294.671 2503872.226 1993897.645 2396075.635 1652639.788 3261780.324 3480884.178 2684660.853 2438436.34 3013698.213 4481815.221 3898373.697 2501344.133 1812551.029 1927557.11 2109760.447 1315673.909 2238691.272 979422.9978 2165253.001 572367.5973 363101.9514 2123723.251 4050253.546 3017132.734 2676454.275 1290940.899 1513091.12 2147322.956 2444728.05 1531975.361 2606829.211 4005443.435 2979364.698 1439651.058 2394852.32 1399233.568 791687.4654 3146794.319 3454447.072 1993385.086 2642351.682 2144096.775 874106.6543 2316850.827 2646138.471 3888871.951 3583041.174 1847170.795 4753689.991 1787730.703 954537.2978 2895687.276 2012712.172 2191602.908 3088350.067 1953335.215 2683972.329 3053198.797 3414066.299 1473247.223 1224631.338 2994236.956 2808946.12 654098.4338 999457.7095 3113212.604 1986466.262 2387662.437 1621445.641 2137332.62 1990512.15 1247682.584 2405531.234 0 2643310.543 2392401.6 3271383.476 2208661.314 1837420.231 1655318.77 2249901.36 2625143.051 2502160.707 473926.5036 1233194.936 2579599.136 1923151.721 3556687.598 2573187.662 2368244.993 2047485.23 5460105.053 3255247.49 1973119.742 2765199.701 4450303.235 2339777.288 6777025.605 2409172.646 3348850.823 2602850.908 3661377.645 1229262.439 1937171.35 1516279.584 3267180.822 2610561.038 1530714.343 1004573.718 2880562.296 2950470.126 352466.43 1108872.211 2453249.469 1904258.472 1390824.756 1821990.025 2336125.346 2282399.148 1678447.119 1654117.821 2026233.278 3419709.103 2728316.522 2744541.59 2238283.613 1750166.194 2036969.932 2941011.998 2110067.179 1256529.191 1190078.542 1818225.22 2649823.865 1829191.315 1338429.206 3209790.921 4711851.265 6993543.691 2325077.491 2339122.371 2021391.282 3058200.251 5262948.355 3453241.283 1805601.692 3723193.211 2237114.953 2127839.559 1263650.509 2995474.804 3042737.598 1957176.265 1876130.644 C02595;C02868;C06857;C15504 Thien-2-ylacetate;2-Thiopheneacetic acid;2-Thienylacetic acid;Lecanoric acid;Orsellinate depside;Brompheniramine;Demethylsulochrin M+NH4;M+2H;M+2H;M+2H Multiple InChIKey=YTPLMLYBLZKORZ-UHFFFAOYSA-N;NA;InChIKey=ZDIGNSYAACHWNL-UHFFFAOYSA-N;NA 160.0443 162.4 4;4;4;4 160.0443_86.1 575131.3212 374674.3252 282949.6083 391585.3891 1523922.172 1050348.263 1199917.863 1112152.937 1529120.249 1043165.722 1119146.009 2455985.177 2094392.746 1507986.829 1409975.786 879637.2291 1694059.346 1225246.228 877421.6183 1431296.111 1952713.876 878780.928 1847208.996 1467554.096 1869889.272 1283414.748 1189795.814 2814065.843 1878860.716 1695168.595 891972.9653 858811.5774 2311984.58 2539956.218 942268.0682 2394989.036 3939894.609 1547502.67 1642844.465 1349813.184 742209.0871 1941963.467 1233728.449 1148090.33 1185813.1 1133042.387 899408.1333 695297.5114 337400.8649 261168.1172 225119.8267 469819.0023 880153.3181 851121.3292 1662867.305 1401203.707 1106565.917 624683.4867 1350197.338 3148876.199 1323045.149 1704175.691 1478438.429 1922112.472 1100485.254 760342.4762 1165935.002 1337467.874 2531661.957 2037111.039 1664395.667 1676875.976 936595.5014 991106.4152 3094135.801 1671253.297 1621221.25 1886626.744 1802861.57 1971900.938 1224259.936 1278054.532 3244408.971 2475796.761 986955.382 2469927.222 1702101.813 605726.4899 1951196.586 1037561.138 1759570.772 1226465.93 1242365.875 1211501.951 404179.4382 491760.2712 273420.9102 205281.845 393182.9637 417601.2366 965250.4106 909897.0058 2714822.614 2357138.572 2601785.58 1223419.072 1154316.641 950743.0027 931823.7047 2965198.442 1697622.772 958589.8545 2298133.424 1963854.008 1798718.468 1125206.851 1109776.887 1044126.717 1750856.38 1952478.279 932897.0198 1006916.223 2061671.15 2179049.46 940923.2282 1217997.065 1569539.908 1910638.407 2601189.961 1234042.42 1540990.784 2161797.331 2365669.309 859798.9615 2942501.357 1187663.555 1545891.668 739647.6847 911967.3742 822289.7743 1248915.956 1258278.159 515745.669 808897.6963 66643.06759 353557.5338 505357.9199 624523.3836 910257.0625 983943.3522 1953714.3 2150903.552 911761.2056 1290764.134 1409508.492 1953680.184 715128.8585 1571356.567 2314047.057 2699262.227 1050839.089 766666.0803 1046511.291 869871.3044 1043217.696 2129455.882 1686271.163 999689.5266 997753.9081 1400865.94 2122848.623 2019304.574 1796984.058 1831085.327 2033085.027 2563210.691 1260092.592 1905712.166 745559.9118 1720831.334 3333505.234 2047727.762 1341420.344 2831378.306 556046.9079 1335385.04 1396031.744 452864.4283 586917.1295 245282.9761 572937.9971 C02595;C02868;C06857;C15504 Thien-2-ylacetate;2-Thiopheneacetic acid;2-Thienylacetic acid;Lecanoric acid;Orsellinate depside;Brompheniramine;Demethylsulochrin M+NH4;M+2H;M+2H;M+2H Multiple InChIKey=YTPLMLYBLZKORZ-UHFFFAOYSA-N;NA;InChIKey=ZDIGNSYAACHWNL-UHFFFAOYSA-N;NA 160.0443 86.1 4;4;4;4 160.0735_82.4 695055.8182 552767.3446 646170.2155 596046.1491 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 593394.0093 677192.5768 660169.9115 378003.3257 613549.15 467409.7081 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397476.9887 462990.2229 531976.493 418627.2898 439183.5741 416521.1673 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28492.47217 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 489043.714 0 0 0 0 0 0 0 0 0 0 0 387278.7784 328421.3907 537799.9937 359833.7673 371173.1291 362968.3202 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378422.72 368770.7045 380500.9867 713699.7108 C01109;C16432 4-Methylene-L-glutamine;5-Hydroxyectoine M_[+2];M_[+2] Multiple NA;NA 160.0735 82.4 2;2 160.0757_37.7 2395087.559 15303849.01 3036521.744 3161797.472 197655.7737 0 1811287.748 1552389.423 4509263.85 0 1615790.898 0 3867261.221 1174882.019 3529815.711 2951441.907 2459964.931 1676759.499 1291418.183 2248877.382 176305.4652 0 1244569.239 2184128.179 0 160828.926 0 293981.4274 0 4266928.597 1770419.52 1577102.394 1298939.16 3184946.878 0 1542937.018 3198346.756 3165212.012 1832532.08 3998441.928 2412587.354 2856625.026 2243368.842 2231949.497 0 0 2937741.716 2938079.065 18846184.18 18081823.77 3474991.553 3084697.852 0 0 2683930.774 215164.9871 328181.7679 2791220.529 0 3701865.207 0 1680098.78 0 564603.6765 2486613.024 449475.3278 2669697.201 2586184.928 2652346.254 2276067.317 4116615.682 2717240.828 0 0 0 2406684.086 2166498.958 1889002.472 0 5250724.328 2516453.493 3832818.316 2809581.817 4310170.213 2441592.319 1118095.592 2498680.044 2891514.807 2203437.696 3656682.379 4335132.062 0 0 0 2522951.265 2608235.932 16225518.47 12675645.71 2269137.305 2149315.286 0 0 1921388.832 2536850.35 2453986.984 2066621.346 3078151.684 0 0 2422361.022 0 2970348.886 4159074.592 2787727.005 0 2604460.132 2658952.66 0 0 0 0 0 2674380.761 5847948.279 0 2182910.892 0 0 4171947.013 0 0 0 3573471.918 3673555.966 3855007.341 2661805.668 0 2554302.155 0 3743925.719 0 0 1859428.851 2071457.121 16970631.76 15798336.98 2697990.114 2638998.683 563747.6475 0 0 3317676.437 2218907.898 3004757.063 1783935.875 2516168.763 0 1763529.418 4662820.781 0 2040375.774 5298613.995 0 0 0 0 1437342.355 0 0 2238057.472 482319.5515 1341895.103 1473826.281 0 0 0 0 0 567976.8652 0 486791.8617 443746.246 0 2131496.505 2773425.709 0 0 2575956.367 2778157.712 14409201.94 4800683.317 C00637;C00637;C00637;C00637 Indole-3-acetaldehyde;2-(Indol-3-yl)acetaldehyde;Indoleacetaldehyde;Echinopsine;N-Hydroxy-1-aminonaphthalene;1-Naphthylhydroxylamine;3-Methyl-quinolin-2-ol M+H;M+H;M+H;M+H Multiple InChIKey=WHOOUMGHGSPMGR-UHFFFAOYSA-N;InChIKey=WHOOUMGHGSPMGR-UHFFFAOYSA-N;InChIKey=WHOOUMGHGSPMGR-UHFFFAOYSA-N;InChIKey=WHOOUMGHGSPMGR-UHFFFAOYSA-N 160.0757 37.7 1;1;1;1 160.0797_81.9 6390737.88 6552360.711 6280768.193 6327915.02 844499.6716 784844.3351 109276.4856 95149.68745 307119.8955 0 462722.3858 93352.61963 552515.1828 78690.03109 181626.4795 469199.9091 163396.5039 27795.53663 148109.1449 524173.9713 361153.3903 512721.2123 172328.8917 136667.3037 867127.6049 838028.9719 212851.0786 213564.829 317747.8157 0 195441.0289 63460.53643 261011.8956 247585.7464 195195.9245 137082.7255 318928.5744 165726.3597 116889.1858 155875.513 214745.0418 243477.1101 173294.8429 274461.5179 863594.8818 781534.8807 6256573.83 6299855.488 6490308.647 6604318.251 6606450.383 6543310.339 342564.4818 335721.8364 182673.8385 368065.9834 236821.7248 118671.3592 97404.05851 459486.9573 0 275509.6575 476513.4807 148487.3867 128621.7784 93275.3133 21325.36936 178921.117 210492.0785 126124.6615 170877.3565 0 289830.0314 274374.7751 168869.2348 340242.5764 157515.714 2686349.489 72383.56662 183849.5879 0 0 355021.8824 249274.4281 146414.4414 2388170.895 0 108847.7687 108859.747 1284224.188 0 323415.9257 728411.7983 676275.7916 5755083.814 5789162.227 5743439.997 5709099.898 6188074.762 5795981.736 256414.7577 263554.5613 323271.5671 0 658672.5419 123914.3461 0 88411.20574 0 3346873.555 520346.0809 45437.45192 304922.1676 571029.9593 30266.91079 101855.6067 201632.6301 182122.6688 203653.0608 110816.1692 254688.8547 224432.6684 1436286.503 111057.3403 0 378705.829 334167.19 320778.2798 0 909313.6049 126372.0624 117534.8125 391945.5783 0 557963.0849 129342.9492 1789759.898 220571.0847 302465.3998 0 639406.3601 673111.0326 6499968.548 5378147.665 5819081.519 3333018.086 3760053.063 3734821.741 260820.4967 246500.8148 238358.8297 724096.4152 1862885.793 0 237938.4824 0 380803.2737 8426133.805 242165.9667 0 271800.5846 472185.8789 0 2641862.355 0 289277.7007 278000.3613 386738.3669 234338.621 291388.8209 292097.3116 2044388.03 201268.9133 0 370774.556 345678.3358 242347.2984 263345.3401 259561.525 236574.4929 409828.4847 283954.4985 224977.5461 329525.0513 317060.086 514869.753 511450.9473 3675501.721 3564453.048 3598197.022 8613734.113 C01109;C16432 4-Methylene-L-glutamine;5-Hydroxyectoine M_[+2];M_[+2] Multiple NA;NA 160.0797 81.9 2;2 160.0967_49.1 5897278.658 2350696.205 1156421.946 4189970.392 16923099.56 13212024.87 0 4708847.393 86217790.56 36035481.74 0 27368017.75 907242.9103 1346734.707 0 32275824.04 0 10258308.95 0 0 0 0 0 0 25863470.73 22750476.32 29723494.53 0 79181584.04 16379763.76 0 6359808.219 16686975.2 0 6664646.508 65431064.23 15991054.25 0 13559452.37 9334736.748 59378990.29 1397774.328 0 0 16295491.71 10199586.9 0 0 1221239.2 693838.2009 967805.969 0 0 0 45239749.93 0 0 0 0 0 0 8825111.542 1650343.877 0 0 13700206.3 11848142.37 1040598.534 49693639.27 51296803.54 0 26320836.76 0 0 14185473.22 121465978.9 60331490.03 8810903.394 0 24217729.22 18274800.82 0 0 0 0 20831679.12 80999496.22 0 41398475.43 0 0 0 3337825.718 2125119.99 0 0 0 4683899.034 4632923.873 4364090.516 5753507.276 4305906.355 5043328.347 11063247.44 4375604.765 3388066.011 3892480.07 4609858.304 5851094.936 171550659.7 5254530.385 4057778.532 6564066.211 3412935.922 4281492.33 9772339.425 7625769.457 5090627.336 6482718.193 26095495.28 4853463.391 5160260.728 3375287.716 3393105.087 82444431.54 3425146.166 7254514.304 40755882.66 5945445.199 9094018.118 20941043.87 16911132.44 15697089.64 3606991.489 6369761.029 4531113.283 15541047.1 3542530.251 5079042.746 5506032.103 5924479.784 5222368.015 4986493.022 5500388.855 4709648.587 695447.5046 3775035.398 0 2191082.622 2448593.641 30368514.65 0 3664889.639 1323293.677 0 0 0 0 11127457.58 30439399.02 105773945.4 51772218.37 20489435.64 16182011.57 0 0 0 0 0 6033505.682 0 12462852.16 21283997.34 12335873.18 11380517.93 72398697.32 0 22682679.91 0 0 0 0 8493220.386 97088798.5 16022602.09 4748231.002 0 1510999.654 2577256.409 4001754.2 2770421.451 C03087;C08269;C10151;C10850 5-Acetamidopentanoate;(-)-Betonicine;Betonicine;3-Hydroxystachydrine;Calystegin A3;Calystegine A3 M+H;M+H;M+H;M+H Multiple InChIKey=TZZSWAXSIGWXOS-UHFFFAOYSA-N;InChIKey=MUNWAHDYFVYIKH-RITPCOANSA-N;NA;NA 160.0967 49.1 3;3;3;3 160.1081_40.6 0 0 0 0 1591612.961 0 2335192.284 2211114.787 1974310.019 0 8298028.174 0 0 0 0 3021626.965 7345849.059 0 0 0 10298214.38 0 2349247.925 0 1258682.526 0 0 0 0 0 0 3401110.548 0 12297996.11 0 0 0 2482902.209 0 102274.6389 0 2951795.299 2172785.188 0 1440020.984 0 0 0 0 0 0 0 0 1093966.957 0 1358357.93 0 6200180.886 0 4928283.022 0 0 4802096.23 1667832.543 2198450.801 0 0 0 0 0 4969555.801 0 0 0 5851275.863 15031164.12 0 1990027.181 0 1912940.663 0 0 0 0 0 2316947.413 0 8125424.456 0 1334983.267 0 1956503.697 0 0 0 0 0 0 0 0 0 0 1566852.415 1722559.649 0 0 0 0 8795221.983 10249349.93 0 0 0 2298225.968 4569588.012 0 0 0 0 0 0 0 0 1235878.506 0 4224546.934 0 10381851.42 0 0 0 3190822.062 0 0 0 0 0 201276.0449 661699.9777 0 0 0 0 0 0 1493454.383 0 0 0 0 0 170333.9744 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10392814.8 0 0 0 0 0 0 1797104.178 0 0 11003203.89 0 3606221.246 4117774.113 4695331.9 3049574.027 0 1300004.374 0 0 0 0 0 0 0 C13688 delta-Guanidinovaleric acid M+H Unique NA 160.1081 40.6 3 160.1153_110.5 925431.1693 328962.3533 630211.9989 391651.758 431459.684 420549.2518 559728.9343 527836.6357 348116.9078 499951.3463 623204.8407 581819.8247 1081225.465 646652.148 606660.642 465131.5135 440475.5336 350100.1369 582395.0838 920676.6375 328284.9308 761027.7921 586681.8639 659819.2932 802904.4502 655358.6779 1052987.476 749924.6638 809845.2807 688989.3277 582201.759 671481.6487 741529.0252 1124357.005 200516.4387 1198788.924 361203.8939 731560.6976 779623.7481 839746.8058 679880.1164 1273182.493 832479.9953 859631.5936 484003.7824 708148.5974 540177.6711 204045.0085 734539.785 685175.0369 662276.3449 678168.4199 990449.2481 1264184.638 1288958.997 1378779.974 1056328.332 663040.2588 945261.5354 1136890.939 1405750.863 1341637.319 981946.5405 1109119.321 862211.6857 556222.1184 700394.601 613812.0859 602911.6344 523489.9789 299577.5169 452012.7741 465183.7033 616906.1435 556192.9202 485350.4589 532969.2395 507338.6112 555800.3313 209353.7952 638390.9441 333755.2849 461552.0179 442082.5282 432374.7599 383877.4942 494409.8366 505777.7768 530878.7116 308944.4279 402847.1234 433318.941 365895.8433 481318.5677 585066.7708 521806.639 406434.3767 425342.3091 386684.8654 488309.9335 559357.3235 398132.2969 973507.3318 511632.126 415263.9517 452102.039 659418.2176 741834.054 860912.1179 992376.3202 470435.0091 654933.622 1378982.824 875289.4222 637001.9904 465222.6709 718472.7066 531672.3884 628350.7646 729912.7122 553307.5412 615460.3369 1028585.227 566709.3464 965414.4021 546992.4502 706164.203 614525.6805 1154911.688 210207.2856 512819.2645 468549.8317 1056891.241 665851.7862 573866.6071 423668.0961 351952.3711 1085728.886 512977.5722 544616.8229 633822.3358 648275.5873 532506.1195 631822.3938 411876.0332 423920.538 936141.7432 681235.6421 722384.0576 610205.7464 695470.2497 633705.1721 463770.1508 928936.9008 384056.2728 1053987.523 432999.3834 748899.2454 806462.8446 538394.0143 479420.0289 780532.6252 893451.0699 281530.5044 417308.178 350934.7363 712047.361 483169.5375 812243.3997 1290523.662 814103.5016 343510.4837 721554.1313 370707.9468 289581.4283 276852.0718 547817.003 733310.9825 331999.7175 883048.6254 551894.4998 689474.7929 739311.3234 640778.5187 699350.5028 709404.6713 686466.1691 413929.4875 929365.5771 818602.912 494198.6534 - - - - - 160.1153 110.5 4 160.1153_250.1 1379381.215 1210182.685 739928.4994 716152.9375 643521.4215 1200637.488 1278973.483 1067996.169 1247792.432 1078007.376 1060487.059 726086.9927 1364652.879 633304.6624 1049579.45 1017280.958 1110104.117 1114962.175 1149360.953 1199920.873 759720.8655 1406081.1 603177.2746 975156.6784 1028643.456 1047181.113 1068331.528 1394494.607 1341700.509 696861.7793 707950.584 957401.5256 750744.737 980377.1258 1246859.566 838492.1795 1452362.45 1118598.467 964176.5626 813818.3853 1096692.861 1288537.546 897912.6409 1182995.248 908488.9745 1098129.188 1962899.257 1123023.739 1621384.712 1141969.547 941138.2877 515770.3143 604886.8855 1011561.183 1760076.864 1519989.651 1592920.547 926153.0654 1346481.826 1962692.581 1526629.996 1562954.059 1243654.343 1835309.222 1429870.724 1375399.005 891592.3577 1283710.336 833956.6234 864129.9133 1036745.378 511299.5427 1040824.439 390031.611 1019246.088 787587.1068 626990.1544 913939.3574 583921.2907 1035275.08 842011.8728 867921.7206 1193606.18 860989.1099 582925.0016 825960.1964 1147916.947 881142.2688 1024426.686 707063.6281 967909.8979 760007.545 625081.7214 569009.9262 864719.9844 550947.9984 695351.8894 1037481.764 1129762.518 752722.9242 230622.9169 1338736.919 735987.2754 1009403.126 1280989.822 705005.5055 1060474.924 1092108.702 923779.0817 605558.7039 1189172.398 1180039.173 602079.3136 1410086.029 677023.5305 1016528.743 1485878.833 1202411.926 759854.1174 1279058.893 711558.5818 980993.6047 1349471.119 572613.4741 983742.9132 972514.2464 676786.9858 1017327.139 1229710.757 728576.7829 525141.4298 929652.2664 852427.1831 668881.7944 957670.0252 982806.0291 1041546.242 1390969.133 1026151.322 1116199.541 1286301.62 932938.7962 535594.007 1126659.554 1219263.292 1383585.862 836281.3648 1109703.441 1450391.417 1384898.877 1172555.165 1046487.484 1154808.761 498757.6374 721957.8739 1206876.412 1428744.905 974717.2139 1077698.699 1068314.881 1166006.847 901656.601 774576.0648 629870.8646 595057.7295 1253006.416 938489.0389 941522.1825 1075468.447 944653.408 571706.8609 1004669.138 640621.4218 708863.7032 779070.0856 1354686.223 1219592.549 412919.7714 1067654.923 677617.4937 701094.5379 913365.3042 777825.0871 965958.8515 331952.9744 891970.1577 1559772.865 1417284.117 687292.108 1285164.935 1046967.543 - - - - - 160.1153 250.1 4 160.1154_11.1 886477.3194 713013.4136 616223.5298 519808.9282 542232.3129 713359.1169 416357.879 220888.76 375082.7601 167912.2333 291505.3956 431820.9818 249835.3986 467417.6937 335854.5003 530659.2035 347700.1052 436552.8643 292181.2731 427801.9505 367102.3763 393434.9808 798693.0976 556854.6359 424303.8773 0 578326.6897 603881.3694 599602.7833 662041.596 444947.3525 347717.113 489113.8076 632124.0304 871006.0824 454838.5324 495249.9478 454578.2382 350978.5551 453878.6975 376725.1278 891479.1092 451294.2423 559927.1428 674549.0285 655324.2307 455129.8845 674892.1436 677041.7893 940135.8936 900583.626 992713.842 1089043.247 988083.1261 1014087.375 1131351.959 1623885.47 923890.8343 893897.0142 592154.8695 769259.9511 723685.0899 861343.3956 609254.7882 546792.699 502395.3178 295881.913 254707.6657 231906.75 323433.0338 297033.1054 247439.6541 172682.1333 187811.1642 76688.32165 304293.2649 235449.0906 219584.0067 158334.9028 286071.514 158285.0588 198744.0782 238716.9476 278497.2687 156180.6845 214800.0033 226862.9431 86469.36043 199183.7982 185213.1291 62522.03179 201514.1776 121128.3775 278094.0783 180386.4511 196463.5428 132332.7025 397320.8029 384889.9911 318327.1768 354962.5828 368568.4867 367712.7287 374908.7281 386795.7357 386431.0395 365951.8906 387677.0548 383835.3243 401369.3626 401001.0662 329811.8665 405536.0075 399489.7191 1070097.423 393660.3404 381071.1216 387109.4896 394342.5707 373241.6741 381703.1297 350787.6575 350654.9916 381178.5864 329972.6137 361854.7287 379924.6508 2053303.402 392397.4043 357636.9615 344889.6958 374688.2183 358088.0616 378635.7935 376047.2787 365956.7508 377588.3271 376801.6921 383263.979 350729.3349 400069.3449 392773.261 336029.5225 339305.4879 387230.455 621824.3307 419124.0599 637398.6479 559184.9542 424534.6909 790301.2033 560634.7061 554820.2756 636878.4758 504078.9596 427836.592 567831.5885 697923.686 482339.6917 600704.7827 450452.1606 300695.8753 287638.2937 464757.5944 196951.6863 436282.7287 492056.1139 273965.1985 460056.4163 277806.9008 464642.6237 392261.5875 390987.0958 500456.683 428921.8028 455569.7567 260126.6578 482043.8526 528291.4986 420629.895 423104.5682 449683.8201 264020.2371 376073.1588 415760.4672 257478.8276 452774.708 324392.4484 494717.2639 502369.8227 450581.1521 - - - - - 160.1154 11.1 4 160.1332_42.9 55362694.35 56485661.21 42571012.98 51903606.87 90696708.68 88227689.73 2091835.241 4858917.308 11518907.05 4866499.553 11963602.34 6411206.059 5258855.334 9184893.35 2534073.287 8094973.965 5245166.017 2217522.284 2435002.04 11220607.7 7106341.342 3660030.203 5197588.339 3772611.708 81509847.52 86356770.83 6237148.427 17604993.18 4255399.122 1787816.557 3872699.92 2592891.76 5913827.374 7217287.668 36764749.79 4748174.146 7584274.411 6238113.741 5978047.242 15415707.65 5740062.435 9897839.3 5189900.724 37917318.83 80836927.31 80462924.42 38184548.85 41440869.52 49662617.27 69214634.98 49116470.38 34697742.31 75201627.22 68006706.52 4120001.266 7281465.718 11737169.93 16276418.98 54273090.69 5481113.37 7941068.843 24393431.26 26502506.82 9814763.552 8455379.809 4396298.811 2187445.778 4423493.584 8000887.204 4215895.043 3464508.669 6734506.259 59541604.79 59131148.47 9962881.31 23554194.25 2809088.568 1564138.673 4948120.898 4281469.121 9939776.161 2645562.336 7199578.513 7698921.323 3508812.256 2384716.852 11590978.89 3987179.456 2866846.328 2971177.983 1705463.52 8889227.265 98548442.87 98696584.65 42085075.91 49919393.13 66287560 53753475.86 57096735.77 53860821.67 65575133.26 63001294.06 13028688.68 6417682.126 4958733.922 11073401.37 5628679.814 21722896.96 14299948.5 15712036.77 9018292.479 1296156.145 12797394.41 4988896.214 6811210.833 3129768.742 2475816.186 11711066.68 6231035.416 11370150.62 62773700.52 65392465.95 3354466.213 4142105.617 2810075.867 11434005.23 6976518.759 9502681.27 26449714.12 6385553.878 2190788.307 8504318.01 3579241.193 8251455.567 9804766.556 1803509.174 1657419.057 7979373.074 8990006.986 2321829.536 105890844.6 104540167.4 35662182.73 55821452.18 71349515.91 44481219.84 41671946.55 44857501.79 52635905.76 54813029.52 11182510.47 2088847.11 1907545.037 4146349.889 10030287.27 4066886.407 5105280.757 4061680.425 1425052.207 7984570.977 6812694.976 6711358.852 3039488.619 8128366.966 0 9665355.19 9491283.303 55029163.79 52385265.87 4991499.166 7345684.828 6918248.031 5157475.786 7132326.331 11438622.1 10661678.25 6017412.796 2557089.929 7984410.784 22484690.78 9911238.486 24623449.96 10461110.78 22726247.51 6253349.016 86618443.64 88301624.36 48739514.27 41788952.54 60512359.46 120309637.1 C19355 2-Butoxyethanol M+ACN+H Unique InChIKey=POAOYUHQDCAZBD-UHFFFAOYSA-N 160.1332 42.9 4 160.1809_14.2 171807.9658 183961.6914 0 214586.3897 241073.5334 212456.3567 217348.8978 153023.8934 156334.7011 141969.3592 193836.8152 192488.9176 97008.92356 126588.4555 116321.2408 121112.0074 112128.2969 0 129330.9088 152330.2991 157059.1279 119686.6193 116681.9535 128444.134 129895.5797 203565.4165 127647.9467 125323.2325 106652.3945 167582.8251 221174.1713 126081.766 125715.0506 108306.4341 135684.8546 146255.2098 141526.9268 152426.8893 130485.8988 120749.3847 118144.9955 141512.1927 158892.7052 147416.4755 171934.0242 249040.3179 114064.1944 139094.7082 173960.782 132023.8351 110222.6272 110860.7578 128746.3086 113474.4668 120829.2754 231883.9131 121185.7165 110338.9396 115731.4461 101862.5681 147190.9091 123421.0496 178809.1111 235441.1087 223720.6902 171588.7976 170967.6954 140471.6335 156977.0213 133149.1499 167670.543 204586.2968 151437.609 162241.6708 137266.5498 160769.1506 139871.0231 175136.1803 128025.0565 148091.1033 154053.627 202292.6632 157852.3945 134863.5306 150323.8388 130065.5736 219698.2451 151991.1751 135577.2787 146456.9579 204804.2021 137187.1803 147316.4572 160110.8168 155555.5861 139558.4516 145185.026 161966.0407 284177.0006 204083.6452 128705.4163 139235.4914 163135.4999 136397.2053 169556.0692 125223.0965 180312.1288 141542.9606 160921.9288 140842.5431 156649.786 203965.4862 150823.6057 142357.0444 101089.0164 218004.8374 141622.4821 148747.0631 215768.3534 214181.9682 153065.9304 112403.0739 134789.0304 149881.0297 130957.625 165913.808 129314.1821 145922.9291 138554.3926 180469.8239 149905.7397 120790.1138 134500.1474 151218.9665 129067.0816 141835.4378 163208.7315 129388.3122 143248.8526 153721.8698 170141.4727 173780.589 148922.7291 149014.8302 141426.5988 160299.7046 143775.1311 232333.0211 186868.4806 148609.5095 179900.7762 152862.9006 136920.1432 138937.4374 178470.2709 144974.4017 144872.4595 160334.5141 167923.817 166717.916 179079.8518 192113.9428 158665.3151 152627.1076 112277.0793 126045.8997 146941.5536 110780.6846 145431.0694 163826.6543 152326.6683 115228.4288 106870.0014 132966.777 151055.7067 169781.1532 119471.4599 122089.6326 316578.6754 111377.8335 145219.7259 133217.9027 166649.5401 143066.5088 172579.1751 153592.2428 153463.3647 155311.1698 166081.3992 187463.9719 175300.1188 C06366;C16565 sym-Homospermidine;Homospermidine;Aminopropylcadaverine M+H;M+H Multiple InChIKey=UODZHRGDSPLRMD-UHFFFAOYSA-N;InChIKey=QZBYOYPROVGOGE-UHFFFAOYSA-N 160.1809 14.2 3;3 160.1809_295.1 1074406.614 226669.3397 0 331344.5353 847990.0029 366965.6246 406328.3908 645168.8669 633553.5721 711496.8006 514907.829 872321.4616 471382.0637 584107.996 412887.8165 0 310163.2337 0 558007.3026 370184.819 542006.2792 461159.9369 470097.1545 482365.1974 553326.2579 580233.3915 305822.9384 587510.1657 486869.8333 319666.4148 316407.9987 484608.4642 712250.3536 532612.5994 480858.9786 640981.1989 559440.0473 828306.7563 613240.6491 451880.1952 734571.2134 534427.4448 521450.9272 815213.461 570531.9724 442049.7527 356560.5226 303216.9154 304084.0516 435024.0107 316284.4833 380285.9632 696283.8731 522079.9505 851440.7427 639725.7915 567616.6217 488090.2923 635059.9236 548185.9872 710180.6876 363244.2796 1342210.243 0 585855.2797 529332.5992 449469.3343 517289.1375 721426.9993 489312.2557 487716.7063 400103.9277 390301.9818 348909.3242 342822.8302 385148.4114 524890.7996 497693.1589 488527.6002 400930.648 540210.7392 437438.9919 473577.0818 343617.0647 512076.4265 543553.0216 505207.7759 397516.7304 359959.8885 514812.3085 441541.5655 348019.2984 397126.4851 324731.6075 500385.7266 585254.7101 560146.5686 677616.5987 721454.8237 831838.5577 330596.2207 393287.6532 674295.7036 276295.5922 416610.2153 695483.3089 497982.6309 449063.7889 449927.5875 316807.5679 405244.3034 498038.403 604231.643 548020.0386 410807.2377 304960.6772 564757.4749 336504.496 213144.5975 345487.3768 373047.7277 535555.639 449589.3854 383702.8797 400085.1592 358070.0133 384002.2644 402444.9891 409104.1803 473646.3547 381017.7867 288743.4832 422505.9976 273755.5067 379067.1011 318891.2143 260931.9347 376601.081 398127.7808 319454.7358 683512.3811 478029.151 1291526.203 1294106.445 1244536.184 700447.9639 992495.8983 1008282.517 535834.1633 415840.047 354439.5413 379794.9158 1256842.928 506844.8556 360711.3053 390948.4122 328283.7232 221777.7107 401006.5522 535944.815 540891.846 392623.1463 44027.23216 257600.5888 18639.56448 463804.2131 454683.2878 601596.861 600777.4215 430561.703 404159.6493 415977.768 476079.1853 726508.8021 672644.9559 178305.3842 371496.7544 364451.3786 295471.2348 378497.9645 442032.9073 477786.4501 457671.3573 492836.4992 618483.5851 746206.4579 757406.4945 1022143.892 1087359.98 1137781.99 996769.0466 C06366;C16565 sym-Homospermidine;Homospermidine;Aminopropylcadaverine M+H;M+H Multiple InChIKey=UODZHRGDSPLRMD-UHFFFAOYSA-N;InChIKey=QZBYOYPROVGOGE-UHFFFAOYSA-N 160.1809 295.1 3;3 160.1809_96.2 2735594.178 1943369.161 0 1967840.679 7302541.852 5014152.385 996637.6487 1617950.725 946751.825 1741834.599 1349048.896 1946604.972 1663902.481 1266785.896 633820.401 2090876.826 619507.8511 848463.3094 1565765.625 1035569.936 2105327.277 3483433.436 2051937.66 1180872.447 6523677.216 5173407.53 1427113.598 1350264.67 1536114.246 1145235.383 928070.2433 1565074.56 1909376.269 1472446.836 1170534.928 2002796.998 1309074.07 3012217.798 1343123.874 1452400.323 2103071.465 5316860.738 1078248.984 1506415.963 4696091.758 2511160.662 1168065.856 1355163.414 2290046.758 1240636.697 1257117.881 1310818.035 913229.1838 749527.948 1155118.632 810104.5644 906165.099 943443.8478 823352.9646 1091725.889 801577.6781 521364.417 2367422.694 5052713.772 6553756.901 2350989.046 1420209.436 2379286.799 1389218.357 1848443.293 1326187.893 1556857.489 1717524.366 1762118.922 1948751.425 3123132.486 1130043.58 733715.8641 1030451.723 1999058.542 1267132.057 1805508.882 4051731.218 3260532.826 1265915.577 3757578.849 1406434.903 1378979.827 1960561.152 4928131.491 1220401.638 1564373.162 5878336.613 6013363.772 3722773.394 4126040.234 2063860.429 903958.2858 1774362.043 1966728.099 923814.6224 1277799.824 4016426.792 738593.9183 2189644.872 1705983.526 1502371.291 1507369.71 906151.4658 2086049.351 2631127.093 1086812.388 5710158.714 1717137.913 579410.3943 692373.8768 607582.947 2176049.959 1866564.589 1816130.559 207372.2739 697809.8801 3248891.934 1485812.082 2692191.74 3132021.368 2178033.981 2911512.188 7109438.359 2505857.278 3577331.143 1495991.8 2398020.442 634893.9935 8947964.652 1618009.332 1267153.091 1784439.459 3755588.676 2772022.089 4511834.263 4449526.581 641511.3709 451606.8612 1916795.417 1227150.944 1358225.506 948683.6001 443352.3615 363013.1041 3548682.225 323184.338 479920.3392 376209.1681 2302973.264 3001267.147 1697754.556 2643563.482 1457328.131 2525625.755 4253429.489 4309196.203 2093845.547 1197021.481 915359.5388 3050542.489 970622.9237 803647.0062 454427.0311 4431215.314 2376776.786 3049377.256 623820.7247 3564366.149 4903268.506 7452541.501 2495830.429 1563966.779 9017643.49 2422826.854 4436973.756 2589296.846 3682255.266 3871123.077 2576439.875 2556057.971 2765826.117 608699.3596 444142.8699 1982709.496 4219261.117 C06366;C16565 sym-Homospermidine;Homospermidine;Aminopropylcadaverine M+H;M+H Multiple InChIKey=UODZHRGDSPLRMD-UHFFFAOYSA-N;InChIKey=QZBYOYPROVGOGE-UHFFFAOYSA-N 160.1809 96.2 3;3 160.527_88.6 0 1049316.426 754196.3489 0 0 0 317016.3047 160863.3706 247448.2497 0 1237177.619 580219.5392 1160255.057 609569.3496 0 604513.9953 258677.1811 225672.0253 0 692727.6703 2795983.817 202091.4793 134266.3513 818169.0912 259813.5076 303278.5868 0 309267.98 1195421.359 724754.7089 0 157902.2575 221252.1324 438398.3298 0 888198.9183 770332.6576 0 363897.9722 494159.4012 319397.8415 675733.4101 333805.1287 0 321214.4946 465230.9578 0 0 0 0 0 0 0 123118.0269 707040.1111 294504.6512 358500.665 2589853.812 469316.3656 1123227.961 338505.6545 811862.3142 767945.0097 712814.9249 511131.3507 288832.8199 379799.5729 495639.6693 1296049.776 1026177.447 404499.7744 550532.197 45266.97333 81426.12842 1100532.431 630866.7282 447548.0874 324991.5647 292301.4007 422348.9748 360813.8728 212488.7568 1328405.964 610611.5947 0 2006362.12 670320.9119 0 137561.831 271284.7714 409668.5917 182888.8875 0 129351.1331 0 0 524939.2073 0 0 0 52698.78255 0 357223.9521 204900.5659 261918.1629 325553.6942 2196344.285 0 505085.0711 503384.9865 781273.9983 0 1096942.098 58339.1842 0 98590.79111 0 1687516.086 0 165009.0575 0 0 150970.9957 102045.9814 0 0 150114.2096 570780.1432 658196.9489 0 0 343220.7869 0 0 1156567.519 0 1023118.048 0 0 0 575920.86 1050510.369 0 0 0 714633.8326 0 0 0 489032.8414 335855.8853 0 0 346372.2961 481265.8503 0 0 0 0 0 0 1067515.645 0 0 0 0 0 0 416614.9019 0 337192.3944 807916.0667 0 0 0 0 0 0 0 689526.2343 783137.0025 0 0 504624.9387 0 0 0 0 0 861153.526 0 - - - - - 160.527 88.6 4 160.546_87.2 0 0 0 0 0 0 651331.8675 0 0 0 0 0 0 0 0 0 0 0 0 250630.1285 194093.8523 0 312609.9739 472450.9785 0 0 0 201167.4578 785511.7665 0 0 0 128394.0708 303575.9654 0 0 265657.3198 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 125257.6486 190399.7564 0 164799.3823 171773.8454 1252806.856 171692.849 373904.6441 0 191158.8185 0 180679.4972 0 0 213413.7478 160949.7305 358151.4408 334318.5429 180991.4453 315671.136 119783.597 190435.5256 316892.7891 0 0 203545.941 244527.038 0 335880.0026 192139.7179 0 359106.8891 310623.3904 613625.3518 726083.6467 176669.7442 221186.6534 1159005.254 0 374071.452 229372.2797 129362.1554 0 0 0 0 0 0 122096.1451 129971.3594 0 236455.5765 421589.4134 122770.2163 159895.0862 0 212715.7468 873013.2942 0 208850.4274 0 423399.8287 277239.0322 147179.2059 326475.8503 189159.4757 516303.1688 659991.45 114340.0291 124801.6385 268854.2742 264086.6632 0 0 193509.6291 176256.9673 960213.1203 620438.8801 166377.4963 369225.9609 481253.9225 119827.4474 452141.7822 317956.4929 363357.4591 0 176161.5046 2030397.981 155853.1147 345258.8318 0 0 0 0 0 284382.6135 59524.98011 33295.74453 211895.9353 186040.4861 291980.5592 59007.25517 55174.72906 137305.9388 0 0 294829.5052 315899.3217 693893.6375 391401.9016 1262926.024 0 0 589390.6806 0 96932.14671 40219.38353 368143.668 874681.4349 246967.6664 139511.0515 215105.3761 165731.8583 1214254.531 1050275.125 317949.1493 0 237714.4273 1022477.154 494919.9816 856612.2835 177318.2636 0 87115.79661 52176.65753 0 0 0 0 - - - - - 160.546 87.2 4 160.8413_48.3 2325089.007 2549158.491 2785692.079 3932614.334 3419892.645 1909395.928 3290760.256 1659066.845 2048466.551 3453198.166 2424301.376 3340841.108 3245664.319 4616034.669 2274992.175 3687687.815 4275221.721 2050983.704 3478124.919 2247758.547 2322562.774 3689301.756 1404852.173 3114239.217 554017.0022 720680.7954 3526366.662 2448207.612 5664656.846 2245839.903 3649183.107 2378454.034 2917724.043 2965667.258 5461804.3 1738386.768 1907054.187 2933230.084 3613406.92 2796290.198 4390481.259 2614890.654 7094664.949 3613627.003 1863758.499 1225052.77 1831210.195 1500878.424 3271244.42 2334898.805 1469868.903 1283896.391 472304.7806 955895.2433 4693195.505 3810636.376 2217860.679 1828900.998 3501593.133 1555448.511 3443164.161 3984497.913 3287628.034 2157447.64 2339575.713 3007250.278 4457466.276 3394161.158 2985898.875 3295749.434 5296456.736 2933892.971 650157.1302 648058.0265 5732086.945 4284309.387 5176572.8 2762196.921 3132838.201 2920404.034 6933956.825 2774928.845 2822863.535 2335001.06 3846157.45 2342238.453 5661217.969 3992820.111 3816939.872 3201439.023 3176164.428 1880685.9 982951.4581 880601.2858 1425563.424 1887798.361 2172975.895 1588894.041 1408164.701 1662145.096 622152.1284 676351.2124 2282492.766 3105611.88 2657463.196 3957466.342 2989254.857 3225009.732 3155817.242 2491208.814 2239156.606 1892662.446 2635329.722 3380854.204 3649468.422 4655300.18 3810063.803 4230639.888 3979599.521 5367024.214 611487.8585 638074.2588 3295750.489 5510787.308 4063396.655 1915198.24 3975518.556 5025870.737 5352851.953 4024655.781 4747749.986 4207007.958 4820139.517 3253772.784 3063701.376 3921096.059 2897263.372 3774723.635 6367950.031 2796250.495 785043.8253 638845.2977 1504031.423 1216432.434 1727256.031 1839673.217 1899980.787 1801501.3 861197.9554 922236.6877 3083634.096 2484727.839 2216234.806 2317214.944 3679205.752 4312856.996 2118617.355 2123275.338 5746674.388 4049751.315 3385122.945 4291822.418 3187603.125 3394510.025 3983138.182 4124365.996 4114336.796 954764.882 923496.127 2935806.103 3009474.486 5958645.639 5134106.128 2790892.001 3424703.999 7873680.887 2649484.907 5189760.197 2643674.455 2658588.726 2021391.63 2095613.988 3449339.707 2354900.416 3211178.693 1006004.788 1071167.25 1793970.063 1806166.754 2102204.605 2625707.949 - - - - - 160.8413 48.3 4 160.9644_15.7 507448.9751 789132.5062 583537.1575 297265.6771 2097705.923 1603595.41 2371844.133 1926818.585 976163.817 2023703.994 2443286.933 486364.2911 514910.916 1088223.248 1223129.134 544808.8243 543139.1804 1646419.575 990551.8501 1006501.949 796097.6646 1467557.478 1055301.206 782223.3233 396348.4157 494138.1787 1734846.271 615746.6786 506727.9992 560287.7963 925703.9541 920790.9388 825828.521 472595.7784 468153.307 528777.6774 541099.5735 441385.9446 1767849.07 521116.9069 839115.9944 982201.8814 1453817.828 1911216.583 394591.6016 407911.4358 285871.1666 322149.1145 356434.1017 460254.0947 533087.2119 483020.1289 1105821.657 1225612.621 577881.2746 2049043.338 1114383.934 1548257.11 621095.0604 615883.6764 579951.6546 926018.1823 639821.8851 1400892.349 1145653.867 1121934.508 1819902.641 391821.5871 435369.0775 853306.1654 1730814.665 446958.5895 2307942.931 613604.222 440202.7699 559061.3168 503893.3606 1581931.399 473700.8394 529236.7124 1140421.847 878790.4388 1871264.356 485794.0308 2481209.978 616132.122 648184.3196 1843292.64 641375.8241 1183679.348 708079.2588 786824.2952 1232019.259 989342.7569 490215.5479 425192.3113 520044.4967 51006.14622 38254.29537 12763.75039 960222.142 1428271.622 1140726.346 1416284.256 375454.6236 1406996.211 1605721.474 2095871.451 728476.1058 486542.3836 738015.9231 1925889.433 489645.3758 1348779.922 921936.4885 1937435.849 492287.4842 391262.6208 576098.9735 1555024.649 769064.1851 801243.5263 598789.1308 743443.269 371739.2459 549459.0097 1136003.483 813021.9793 630314.2242 655958.6629 884353.324 1174012.048 908161.005 1542477.524 1770099.527 1881117.118 1379951.379 1233611.985 1670655.862 1291726.807 1315618.213 1399013.073 405853.0235 380564.2148 366964.553 197951.8523 131298.6774 145324.1038 1050094.439 1241311.485 507717.9609 909456.2715 654964.6428 985621.6873 1000061.338 1640499.896 321212.8983 417671.8771 1749863.402 307146.8808 276496.7344 1160904.551 248976.9884 201036.0377 229626.3112 176264.7451 900760.0083 1606857.261 1410451.408 722912.085 2009306.159 1092175.12 1590954.377 1316870.481 1060691.145 359110.7458 1131283.852 1918092.227 1319133.798 978663.9921 1192192.905 1251553.631 1944523.84 2144927.666 1595135.743 2437621.33 1591370.557 422273.3359 221235.7034 360583.7603 274836.4142 C06367;C17946 1-Carboxyvinyl carboxyphosphonate;Carboxyphosphonoenolpyruvate;Carboxyphosphonopyruvate M+H-2H2O;M+H-2H2O Multiple NA;NA 160.9644 15.7 4;4 160.9653_287.5 0 384425.8471 0 0 0 264703.5829 427821.1773 666022.521 0 483324.6829 519785.6348 681754.6903 0 704252.2399 0 922998.511 461777.513 788957.454 0 0 249954.7061 0 557953.4503 903518.3701 456827.2847 455967.799 445678.5274 326414.6556 0 0 395741.3855 0 392375.5781 654466.7017 369722.5025 418182.1476 473375.4538 490640.8843 395964.9541 499669.9179 293075.8195 955076.9386 0 0 415468.6285 0 0 218868.4388 0 101066.4932 0 263897.0724 635492.2603 488973.5867 467535.6246 257205.6818 420215.4503 282867.7217 443944.5519 507841.1579 570945.6051 728082.754 580181.8389 881515.829 323272.6075 579356.5035 0 578938.1586 481315.1061 1323501.728 308150.4481 616481.3377 279512.8009 367622.4971 386925.2676 405421.5089 564152.0234 251119.9866 358394.7792 543086.1009 486087.2193 617203.7722 629757.3149 289378.5037 357355.4812 378388.4045 362026.1129 582209.6943 406716.2848 441529.754 431482.0233 276158.9445 414002.371 536947.1811 170374.7941 0 250415.2936 257791.3727 134200.1438 200868.3876 335120.5989 353538.9628 270251.4478 506653.0035 345723.9961 581913.6145 505046.5541 458254.1144 617856.5841 430984.8436 1005211.548 998873.0184 601424.6133 311693.8055 537046.7175 412821.7544 528766.3198 377540.1242 398505.8918 382600.4992 385339.0621 319219.0651 461948.1763 371033.5886 380009.1645 478399.4411 260087.9542 505796.9429 646027.6275 443255.5405 539103.7564 337407.0881 1139244.104 475310.024 663731.5192 361552.2126 343779.4562 523541.2036 440189.5731 482198.878 380785.6745 301404.1587 152206.8031 171728.4878 166074.154 77666.10918 21460.56665 0 353169.1252 484024.5924 322640.827 516479.3796 518833.1794 337378.7376 1064126.175 424892.6897 846514.4242 531378.1601 438823.7371 450364.7171 400975.4986 650473.6056 29254.4986 276038.2848 0 308576.2001 610837.8439 518070.1245 390177.8237 766580.7488 415968.0002 560724.7108 501334.2671 469625.2986 311345.8199 381727.4851 350692.1594 623079.039 727724.2007 291122.8916 205634.1768 371263.3998 259821.1251 418630.6128 913616.2104 350719.4498 291807.666 93306.39942 20985.49769 446390.0093 316251.9932 C06367;C17946 1-Carboxyvinyl carboxyphosphonate;Carboxyphosphonoenolpyruvate;Carboxyphosphonopyruvate M+H-2H2O;M+H-2H2O Multiple NA;NA 160.9653 287.5 4;4 160.9684_65.3 4250267.662 3348898.756 3437490.977 3116891.71 4850225.274 4104213.313 3937888.686 4041401.949 3970236.6 4218869.273 4718713.372 4585925.31 3481537.932 3798139.781 3163338.757 4007667.579 3730482.656 3290159.556 3639852.226 3687695.757 4092582.941 4468992.621 3898880.435 3930966.736 4543837.26 4501282.196 3619571.314 3693122.474 3971670.153 3474382.627 3558349.68 4348672.032 4244336.254 4114344.198 4029026.238 4412998.076 3616239.018 4438844.26 3828183.011 3943200.245 4426103.021 4377930.727 3879463.361 4012383.293 4497042.915 4823911.165 2961377.675 3045530.075 2606345.492 3324889.417 2957935.413 3047004.955 3494872.846 4363751.525 4256586.806 3790731.087 4050555.314 4270961.147 3763942.789 4045800.611 4006338.628 4250835.701 4897572.59 3725217.121 4786974.139 4301434.259 3974775.815 4692979.865 3765523.127 4127235.034 4333869.554 4067516.841 3661065.913 3691903.939 4013737.435 4253698.826 3618085.904 3379482.227 3619987.929 3094113.944 4370721.656 3601094.477 4210453.686 3979595.72 3807040.954 3497961.476 3503952.495 3995151.621 4384045.92 4075800.738 4177486.688 4056739.418 4251659.552 4884415.834 2773410.496 3238730.911 3165235.643 2995982.094 3218872.212 3175991.299 3637363.811 3644607.551 4832322.342 3665111.701 3610338.065 4354686.12 4390498.794 4086894.667 3756550.703 3728070.958 4043191.991 3439805.564 3978944.527 3990316.501 3581943.913 3384716.889 3683648.656 4539314.819 4275056.047 3991904.284 4047946.707 3405745.385 3956009.613 3790002.023 4081323.942 4113010.9 3878840.154 4147252.694 4335968.629 4195646.071 4791385.968 3736815.09 3569537.992 3727726.07 4628343.197 4421587.68 4483915.061 4189394.919 4604206.028 4160590.066 4471644.722 4005180.158 2931961.918 3048961.158 2524280.186 2643619.355 3352767.127 3158473.097 3615860.357 3562157.138 4465289.127 3753869.813 3592574.011 3851366.05 4145532.305 4484148.37 3322575.166 3647723.135 3907574.373 4147247.976 4705454.844 4504502.537 4527163.168 3898290.527 3556267.149 4264621.644 3564354.35 3802235.71 3654521.741 3931154.834 3736077.138 3944149.719 3705222.937 3741606.051 4414767.348 4501052.934 4342243.973 4022855.596 3674019.515 4417803.653 4049524.585 3953976.94 4202193.975 4205857.917 4143003.813 3956130.9 4040061.323 3112666.769 3464264.263 3332920.132 4144907.871 - - - - - 160.9684 65.3 4 160.9769_167.3 0 1728063.413 3328791.29 2775480.191 1654604.166 1545029.91 1315735.278 1360904.358 1773100.583 1399157.022 1908234.024 1540183.957 1327151.261 1506561.265 1416528.1 1384063.358 1272622.147 1806129.948 1537525.112 1949706.286 1555057.879 1735374.699 1773041.454 1395313.028 1979281.475 1364132.986 1750284.528 1448939.949 1457838.888 1962389.338 2561567.018 1976759.163 1641150.402 1783130.702 1806335.715 1691018.903 1660967.677 1049890.881 1649123.497 1536536.915 1455232.076 1227447.369 1588481.685 1574908.481 1799829.435 2050772.282 3574757.026 3545131.525 3761249.651 2367529.817 2391798.735 1860359.172 1149132.658 1864510.561 1144801.558 1485087.089 1352870.826 1626121.192 1539012.223 2212553.32 1904890.832 1172633.394 1225582.557 1647005.699 1462576.765 1619226.412 1891775.587 1706094.297 1792156.693 1822390.149 2328781.38 1751123.77 1718042.627 1852235.704 1093239.133 1998601.748 2162581.813 2276562.29 2351846.48 2129852.87 2048736.118 1976303.627 1760672.887 2082546.131 2166999.558 2374096.063 1765209.369 2257307.612 1557354.31 1396873.383 1826555.177 1757267.817 1527722.563 1661516.506 2668006.299 2919608.79 2547243.762 2544946.089 3011675.536 2677925.004 1161804.228 1295464.55 1434926.956 1479370.047 1969487.248 900236.2226 1114035.098 2356694.091 2188994.026 1800073.07 1584103.769 1994547.205 1894157.629 1827398.105 2142563.695 2679475.241 2048663.261 1355947.313 1890454.862 1163468.895 1428149.146 1090514.547 1628753.589 1343893.424 2915880.631 1631364.786 1566872.694 1659153.667 2335743.768 3641568.77 1781704.276 1825772.993 3014009.838 2311079.847 1960469.318 1354236.967 2098694.643 1552705.361 1693717.533 1460781.338 927205.7199 1168919.21 2451928.142 2910623.861 2743933.192 2945213.175 2642928.918 2845629.137 1648597.71 1786200.469 1811107.981 2474234.712 1941564.145 1858875.498 1541339.479 2039181.451 1989095.981 1619540.99 1734782.202 1684518.821 1385537.161 1734362.987 1336924.568 1007356.052 1247213.045 1213518.375 2051528.358 1209243.915 1639896.951 1424694.919 2120681.469 1826275.9 1587774.71 1347169.265 1579338.261 2881287.983 1305493.659 1656302.577 3074584.748 1673467.902 1475050.834 1939997.201 1303642.466 1294331.29 2350139.882 1489148.22 1363979.279 3732657.125 3460917.289 2351997.721 1680602.739 - - - - - 160.9769 167.3 4 160.9836_106.9 1067077.749 1369006.367 886567.0292 246544.3481 382298.5015 572830.1929 831380.2348 995865.8136 1169186.526 471827.833 586859.6047 566865.2109 571314.6506 808957.7339 1324643.12 939560.5851 1970843.837 1654514.041 1045810.258 961406.4954 727161.2992 632829.5719 507559.2035 615469.4158 615449.5604 445311.7222 812359.2784 1388354.415 1385547.749 1886947.17 1998598.298 832922.1638 1095282.615 873734.1669 1007294.429 368323.9533 792473.5669 639234.6385 958411.4642 479639.8902 1046911.188 1417564.33 1063328.474 1492397.526 1412031.725 1035097.483 0 519466.9607 0 243726.2218 0 0 1402357.749 901812.7637 1414119.356 1579770.221 1783120.529 2230951.812 1520287.628 1133644.537 1457198.855 1687089.18 1113699.601 1311471.262 1416362.632 1279165.987 1137103.331 609618.3535 742275.2696 664922.2951 1020445.43 719016.2989 1070725.471 968445.3475 574268.5388 545019.2925 1123581.635 1497685.49 1312029.948 1360920.497 1120604.387 1345006.827 1728880.453 748914.4999 651246.6492 746114.1799 726836.9091 699405.8521 514467.8694 526862.6749 536360.6542 427153.0952 270668.0189 1054840.359 505171.437 374366.0278 350032.5233 321730.6845 579609.2626 233764.7025 917473.1707 932031.7017 726896.9507 788925.0561 479945.2806 1042690.999 564970.6349 587421.0623 540423.4085 1003242.341 996740.6619 1396713.205 743567.4343 1579839.575 2279312.786 1345050.465 1111221.649 659705.8619 826185.9941 541533.937 1118519.964 916311.1206 555168.9759 892762.7204 1364223.859 754684.8423 657397.781 648814.4562 1198417.838 1716954.129 830128.9115 1247482.85 831889.7379 706321.6497 857014.5257 607671.6473 641172.3747 1247039.504 882421.6 561978.0528 570231.4661 1059619.956 1094175.794 1120809.428 314893.8985 571606.0325 467042.0979 156428.2507 822726.7606 865763.4025 1640620.221 802638.2051 717543.4679 852416.3353 644548.5392 812460.9507 896834.5921 1022940.535 1232486.228 575457.313 1380596.27 1163014.844 876688.5665 494780.0155 779699.8264 1177158.728 536969.3602 855004.0479 975285.6957 909973.1357 1195280.482 987402.2015 1590610.268 899021.5665 1020362.53 1720196.265 410371.0377 556099.5611 659250.816 1112065.176 1488307.475 495310.45 763346.0578 932953.8404 820625.6032 1918953.091 1098392.703 434423.0958 154698.9023 271118.5911 545306.4233 C00122;C01384;C02150 Fumarate;Fumaric acid;trans-Butenedioic acid;Maleic acid;Maleate;cis-Butenedioic acid;Formylpyruvate M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=VZCYOOQTPOCHFL-OWOJBTEDSA-N;InChIKey=VZCYOOQTPOCHFL-UPHRSURJSA-N;NA 160.9836 106.9 4;4;4 160.9836_284.7 1620193.498 567277.3285 543358.5367 285001.64 1298389.958 1142209.613 1012719.496 1603949.502 1380533.346 1070328.081 897307.8758 1570220.33 1538051.332 1813433.685 2013507.071 1587750.378 1978174.685 1145637.965 2103702.553 1516586.509 1746649.962 1957761.78 1623732.049 2053489.757 1570060.375 932814.5647 1742554.316 1646900.211 2449395.275 2102001.045 1917634.097 1431405.194 1812067.961 1414179.488 1184327.273 889793.0356 1385264.234 1944883.558 1422390.621 1543977.304 1478320.288 2760521.503 1157521.962 1531662.283 1740316.164 1095939.223 245128.2362 478544.6426 335056.77 425763.1674 177450.5527 237326.2591 1486732.62 998160.4511 1897545.943 2163866.754 1906381.282 1682614.785 1564778.895 1570886.85 1651351.9 2301491.221 1345507.052 2839795.03 1343997.628 1592767.776 1291099.56 1964811.438 1326665.479 2536364.587 1258691.328 1877072.243 1161875.086 1073770.806 1216516.891 1308647.87 1974401.824 1898856.015 1803179.404 2019177.916 2374108.95 752814.9127 2548185.155 1901889.654 1603124.977 1895849.943 1643175.464 1222309.178 1043605.194 1392652.838 1345255.257 1347054.127 1311151.025 1113003.38 714450.6773 139857.1655 426045.8902 316669.8628 200634.5836 176686.7913 958302.2838 1290426.922 2041564.422 1351705.559 1156712.333 1904114.199 1585084.182 2375782.104 1419368.085 1354412.129 2405729.677 1706399.736 2449048.081 1684026.79 2249084.486 2110785.033 1794739.193 1145798.402 1720041.538 1505772.681 1280494.215 1189941.593 1124393.76 1594284.638 1180353.536 1187600.274 1183394.631 2241394.975 2064227.544 2111616.455 2020585.966 1588386.471 1888680.704 1566371.096 2389396.32 1206078.705 1270012.931 1732951.089 1096516.185 1663547.152 1330695.85 1700968.437 1462654.014 491258.0023 271349.0298 329528.7835 118075.7874 123308.9292 1388249.523 1335563.784 1844072.734 1651550.899 1391292.206 1764148.705 1587063.79 1310981.326 2358664.951 3381837.472 2515171.27 1715427.303 1353280.88 1153044.083 402305.8833 1261861.532 1322004.8 1324495.889 1321141.908 1346667.705 1340648.097 1513242.265 2370216.233 2320541.348 2413012.466 1402351.006 944278.3992 1451729.283 1647576.069 1414113.901 1786054.343 1171553.766 1123102.04 1116675.295 1665719.189 1824350.734 2474254.023 1751536.558 1348091.635 374935.0285 230578.9793 577446.9299 1113688.226 C00122;C01384;C02150 Fumarate;Fumaric acid;trans-Butenedioic acid;Maleic acid;Maleate;cis-Butenedioic acid;Formylpyruvate M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=VZCYOOQTPOCHFL-OWOJBTEDSA-N;InChIKey=VZCYOOQTPOCHFL-UPHRSURJSA-N;NA 160.9836 284.7 4;4;4 160.987_256.8 0 1349841.615 1092285.07 1223398.339 953257.0975 663244.4117 582858.4207 991821.4066 572505.3796 329290.7731 487648.8395 439254.9755 425528.7841 909182.8422 748975.6147 372540.0006 587784.6176 616497.4374 556031.5078 316087.6156 398185.6212 404410.6969 912370.0023 830376.694 433552.0291 747166.139 469442.1493 368889.3913 449026.1894 578113.5784 536335.5391 418662.8618 435627.8835 380990.6274 205123.7016 356527.6559 562777.13 582122.3743 279587.4022 377513.9105 360835.3929 0 0 204173.2859 335153.1396 613927.4935 682084.7123 369015.7968 582363.8789 427018.1064 920701.899 716540.9239 836345.9626 1519397.85 777473.3861 773108.3998 667079.4277 683513.2679 103502.5286 577235.8491 1193387.302 1142614.694 542957.88 390127.2052 572020.4883 913504.6202 509098.8365 766236.7277 446807.593 793593.1332 552224.336 731693.7488 730220.0357 473893.7371 474855.2056 532506.5555 487546.1863 460931.687 553027.041 273162.7405 801199.844 436663.4941 576667.4515 544736.5968 588070.1451 621231.7199 403899.636 214543.2564 71532.89192 23596.818 496726.5948 182905.69 377349.7732 317291.9242 346941.109 207871.9575 381442.8821 400562.4198 985860.444 514606.3093 617915.2636 651892.686 0 705281.7485 865003.3892 962845.6416 1084627.288 459768.023 572154.6492 193263.4718 310886.8484 522204.0301 0 570074.2549 651979.3271 494970.0068 433875.9295 808853.1448 753379.1545 807194.6223 587980.2538 806971.7229 426894.2674 575066.1937 827414.493 445762.1337 1019199.896 271703.9067 367392.9762 0 0 721011.1412 595371.4463 377726.9444 419062.5652 387060.0062 584173.5856 266801.8833 510596.639 465029.9597 423110.7707 337454.9441 740629.3096 400985.5509 471396.0669 544263.4948 821951.8583 413205.1658 1011129.126 1036323.371 344478.1585 1155413.566 819806.2934 554706.0002 679745.1427 954537.9971 335649.4076 628984.9511 707782.7636 384500.4915 250073.739 388377.6031 494145.9256 516467.5662 0 555996.4803 375138.6213 951699.6389 1068972.343 251114.892 0 311515.947 520625.6343 0 0 0 0 488020.7261 0 152815.2557 139198.466 358821.7704 0 531684.5861 0 449398.5946 435371.4951 448754.8815 487108.0539 283429.4641 566908.846 C11598 Hydroxylamine hydrochloride 2M+Na Unique NA 160.987 256.8 4 161.0076_190.1 1569194.367 4131121.465 4749818.542 4623428.005 1208413.49 1154004.975 0 0 421961.3085 625888.1644 313791.5739 0 508167.9936 0 0 358855.6562 0 0 749492.4395 662782.4979 365592.5566 756656.555 548258.7099 435574.2465 904166.2688 675495.0039 0 380031.7704 0 0 0 0 0 0 522331.6983 568271.0748 0 318160.6298 487004.8253 953491.1892 0 0 0 752945.4781 528280.4065 668066.8171 3189823.638 3276911.901 3259594.799 833232.9645 3830061.641 3591437.678 0 0 0 0 0 0 0 0 0 0 916685.4511 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1727671.35 0 0 0 0 0 0 0 0 0 0 340316.4477 0 1758796.736 1744410.729 334293.3825 884391.7692 2364807.955 2286790.069 0 0 0 0 0 0 0 2175495.059 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1297838.781 0 0 0 0 0 0 0 0 0 449822.7675 0 0 0 0 0 0 836196.065 1357691.36 1227981.548 688061.9541 529815.2087 1099783.158 1371939.609 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1120895.627 0 2076710.261 1331018.726 728765.2245 726863.4349 560843.7952 3335577.534 C14480 5-Diazouracil;26-Dioxo-5-diazopyrimidine M+Na Unique NA 161.0076 190.1 4 161.0142_118.4 2220775.507 8428451.352 8243168.744 8810067.949 34689846.91 28375914.06 11322522.57 34106771.9 23959414.97 50153598.74 47373950.52 28010993.01 42489678.21 35178262.57 27779649.32 53513712.44 43447216.48 19626939.6 27731624.14 24716560.84 35512294.44 35114300.95 19490076.5 24573775 33009892.42 39497073.7 28206152.76 26001557.97 47527812.45 24104874.57 40801432.61 25984120.5 20482862.94 34783934.38 44265637.54 36561114.98 35369110.06 37975226.47 26231298.44 20377711.13 22395754.11 36315766.98 51406573.77 44040017.9 33964919.73 52839742.85 12428484.82 11469003.86 14074901.1 6981465.625 5113639.094 4853948.118 14089464.9 15127468.27 32780589.29 19215229.76 20688583.25 23393982.32 26222714 29767739.85 14499495.89 23630540.08 36083150.17 38089988.57 26929554.25 21340456.78 23040791.29 31151591.77 33753193.47 30688291.7 22859709.75 37026133.88 16565552.02 14765036.87 30796695.7 48388326.26 35683262.13 22614397.93 34730106.86 36161030.63 29211775.23 33427064.1 52325257.98 47736751.12 36943718.32 71683720.13 47981131.75 36995570.4 30501415.39 61227679.73 31199382.23 44946282 50544866.94 48094652.35 6100390.621 6711744.157 7437678.701 4417027.19 4775463.991 4829273.96 9422191.582 9209050.138 44949998.57 21274289.04 41085732 27091693.39 31198066.29 38566601.81 44813883.16 34690133.63 39292355.97 23915725.74 56488049.2 42081484.31 26328554.01 23220189.03 29288026.46 30123079.73 41707314.78 31762731.82 9485390.361 8452757.114 34721840.05 30521633.49 49700393.27 50985202.68 29656075 39824547.82 61114450.88 53833168.42 57525796.41 35159423.95 53935012.01 27234725.48 49612963.16 27157316.89 30657438.51 30348367.12 39807381.49 37038603.21 29086372.86 32458557.51 5159222.321 5513623.114 5091458.187 6922625.336 6527774.721 7142479.457 11111908.25 10586335.58 41922797.03 16059204.47 19107336.44 17891471.49 37949284.95 45713007.76 34256775.2 44560951.37 28275983.65 43857020.4 47552121.66 53927745.05 42834896.06 40229566 32011352.09 39300239.33 32261749.66 10687207.2 11060240.04 51764404.07 59020985.77 35755229.38 14803082.98 39314269.74 46425904.38 52216820.83 40342359.59 25390821.08 39379400.5 37008477.15 39147800.56 39023438.86 27316509 26721060.56 45550801.76 32341983.65 32031052.98 8926285.82 9083945.17 7578907.241 7910288.134 C06753;C19160 2-Chloroethanol;Ethylene chlorohydrin;Glycol chlorohydrin;Chloromethyl methyl ether 2M+H;2M+H Multiple NA;InChIKey=XJUZRXYOEPSWMB-UHFFFAOYSA-N 161.0142 118.4 4;4 161.0186_17.1 138554.6768 101719.7592 57529.02032 90859.03962 97731.50844 108462.6801 78640.26496 230040.2321 70458.78668 117872.3272 62417.00373 21649.98413 72391.52055 0 157061.094 126428.2431 186317.963 281152.4854 72567.40813 53529.94566 105382.618 0 1132754.131 35548.82339 0 109006.5786 0 198163.3148 215179.7613 0 0 0 0 0 0 93288.31766 0 89024.3969 59810.14689 0 93672.90261 0 0 179040.9527 0 0 58903.98762 40910.35028 0 107319.4701 96832.00335 135355.2922 235408.7224 134908.0851 104131.5631 218567.5407 180137.0685 105811.9043 111228.614 0 106506.6221 118708.1815 89028.18054 118774.2782 0 79494.19292 70575.36608 67293.0353 0 0 0 0 87596.15374 85008.13898 0 58335.63535 84580.21852 66837.79221 73251.97846 0 106830.4755 107527.6042 925034.4966 73830.57515 70296.31372 0 660547.9062 0 65076.68855 0 58055.98028 72384.68614 92878.46023 117822.6072 112542.9124 0 97511.85446 105415.5276 84928.96911 76098.18643 141375.9607 129871.6515 0 0 30361.01943 113816.2026 0 55055.06003 128919.9846 305418.466 0 318414.5774 225345.5584 125264.7836 219864.1858 565926.5551 199163.288 65699.15391 0 65750.59536 134148.4367 116129.639 69499.39122 62174.69995 0 0 68656.32297 0 0 0 0 0 72373.68238 64944.67928 0 0 74049.81637 0 0 0 157554.2976 170739.0276 346081.5053 212958.1708 285266.277 112321.299 105609.0786 110715.15 116525.7525 111778.0747 100037.8664 100224.6739 105614.2183 106828.9612 105166.7699 118122.9071 103721.6311 121878.3307 109654.3997 0 0 0 0 0 102068.7307 0 91224.40769 117872.5455 110850.7584 159113.9065 121174.5903 133151.2237 142268.0222 0 108279.635 100977.6366 117773.9033 0 1267923.896 91497.89781 101804.235 104442.965 106612.0075 128035.0706 117919.0003 127214.2049 121570.5431 103986.7198 100667.2792 95757.50393 109117.6988 - - - - - 161.0186 17.1 4 161.0231_87.1 0 0 4204808.716 0 378665.5755 475435.005 270220.4528 417988.495 615101.1388 347780.6706 481492.8159 1220821.293 735430.54 571802.3107 242595.4206 104053.4651 727882.7273 309245.6352 306643.6805 336904.1464 368711.0394 302930.7134 456875.8118 401260.4881 460922.6281 434148.1119 469909.2838 1650625.687 686186.7514 661209.1902 315551.7171 59408.70757 932825.1218 1711145.114 351926.7953 1413710.886 2832015.431 649520.8953 674422.0944 713230.604 432136.7411 1993233.565 1060332.562 776291.7989 432447.456 689945.423 0 0 0 0 0 0 0 0 778677.5195 406885.889 458540.9384 234339.527 633948.352 2894170.277 631489.0524 1825452.927 1285054.396 926224.8908 745290.5226 512928.4959 929112.6694 862194.8594 2184882.727 1936702.19 770117.2732 1092634.246 80400.60702 0 2127710.905 926953.7293 611534.6593 618383.5351 557869.5768 701904.6932 305370.3109 402922.6706 1724727.702 1377005.56 0 1887564.985 346278.5986 0 314145.2209 145317.9292 361085.7289 110679.2222 150406.4352 152487.3158 0 0 0 0 709932.6501 1019022.575 390689.876 381626.2457 1279803.924 1088828.198 1124533.467 538440.8621 0 419571.5238 489783.8729 1368421.743 567973.7283 395974.5503 938600.0409 619949.3575 514197.2311 586746.3433 417623.4068 655102.1174 644290.3943 606824.0011 358837.8385 354567.9441 809573.1297 706485.493 646632.3696 662504.4731 467423.2044 748193.1126 1377271.667 0 0 695594.2815 691956.0591 352780.7586 1106134.838 595618.9082 445407.2028 0 458094.3957 452984.9867 426127.8494 428827.6853 553162.8273 0 0 0 976552.3951 0 321665.8434 349840.5819 581405.0882 509282.8556 466106.8028 438264.0541 491114.2713 462022.992 1372334.35 644582.5473 531773.2763 637997.2629 0 0 1510860.753 0 4731357.125 462916.9502 432881.7456 342707.0861 458242.8778 559965.4059 484152.8703 671641.1359 399273.5634 498930.695 847359.7306 642608.5194 0 426351.1006 757820.8872 458567.8591 872810.2846 458126.0714 900844.7256 1183464.914 0 351549.5891 474036.399 539163.8758 0 0 2184586.228 C16474;C16475;C16476;C16477 3-Fluoro-ciscis-muconate;2-Fluoro-ciscis-muconate;4-Fluoromuconolactone;5-Fluoromuconolactone M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA 161.0231 87.1 3;3;3;3 161.0296_118.9 244438.2527 965994.5957 675954.099 773643.6053 2552827.337 2969470.408 1615299.637 2179310.73 2381173.679 3116469.178 2742315.726 2687578.044 2583592.044 2792568.861 1920421.093 3089785.963 2927549.519 1681896.155 2313316.531 1766897.415 2356068.621 3812773.991 1758400.516 1494225.092 2834765.793 2725195.428 1914419.335 2706477.001 2845232.124 2865720.504 2645755.998 1954346.466 2854956.877 1907566.146 2220249.08 2389922.295 2274939.132 1928696.492 1426214.557 1844262.426 1647556.717 3241551.979 3829711.199 3016407.955 3106605.123 2362621.953 644061.4056 590535.7012 607053.7232 809633.9921 581855.9411 679892.3057 1545367.382 1584761.594 2917820.684 2093226.827 2395330.092 2358385.776 2333886.807 2428485.766 1369054.675 1801730.665 2985700.556 1633874.972 2491591.129 1859460.261 2039499.788 2372180.261 2239375.93 2365130.379 1642765.833 2489192.112 1340781.835 1237569.393 1891988.415 3223044.038 2323762.243 1784841.257 2424289.537 3481121.374 2384244.828 2560788.956 3377471.801 3697647.843 2146785.909 3552110.394 2298788.394 2065816.211 1782249.662 3684354.499 1849353.205 2543394.031 2744148.263 2577764.806 444090.5412 413384.2173 468927.0695 696747.9277 688205.3788 702602.9439 1145609.331 1106744.886 3063940.112 1568998.243 2471846 1915725.359 2186215.587 2016729.782 2179104.844 2390975.7 2978773.752 2218923.718 3624500.702 2859288.157 2011613.201 2099544.028 1961785.207 2144256.729 2569866.099 2190518.729 1073993.298 995974.3778 2318325.407 1832823.879 3233679.573 3244127.441 1913721.862 2734704.973 3329459.579 4845736.897 3544084.601 2316884.91 2692995.266 2042375.455 3025490.273 2075110.626 1801919.346 2260403.59 2187403.393 2004836.589 2133928.286 2217913.922 700004.5773 667881.9797 719443.0767 884421.7538 856301.2946 861147.2477 1058673.982 1107209.338 2636663.878 1497000.72 1592722.895 1474789.95 2229896.242 3017666.006 2489312.73 3075659.261 2678194.244 2548014.901 2743763.903 2989766.857 3067415.3 2937820.069 1982644.16 2607868.607 2190355.123 1103242.093 989645.3638 3043131.84 4370495.227 2699813.282 1680260.608 2705560.074 3006574.045 2671229.887 2994252.184 1713389.193 2052149.138 2561800.308 2797666.196 2177152.014 2169820.501 2042010.259 2676011.624 2192400.966 1993512.271 825129.6663 866953.9017 787017.6262 698661.793 - - - - - 161.0296 118.9 4 161.0379_64.5 5266179.397 6727501.295 5284352.094 5448469.495 0 1163079.216 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5407761.971 5016197.7 6552173.009 7663275.824 5108992.881 4341579.119 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4682274.76 4572642.348 8719631.374 8492904.398 6608777.769 6409690.617 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6059096.562 6228153.761 8526778.821 7259614.947 5504692.356 5994767.358 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5957572.742 6239592.781 7246014.624 7782678.614 - - - - - 161.0379 64.5 4 161.0567_118.2 0 1942682.367 1174422.672 1098824.198 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2364052.959 0 0 0 0 0 0 0 0 0 710634.0839 0 0 0 0 0 0 0 0 0 0 10103708.9 9157826.702 13398446.29 906680.9854 563801.3282 925293.2472 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3007338.572 679829.737 0 11800979.81 9477231.125 15921326.22 6062100.586 6276360.192 5797435.733 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15515683.67 14370405.69 19162480.95 15078305.48 14816375.26 15088087.98 0 122995.2356 0 0 1388573.939 0 0 0 600448.156 665946.3523 0 0 0 0 0 0 0 0 0 389084.9196 312499.8694 315454.1628 0 0 576923.1041 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14810025.23 13786929.42 15723757.34 2162336.148 C03409;C08298;C19483;C20232 N-Formimino-L-aspartate;N-Formimidoyl-L-aspartate;Tricholomic acid;alpha-Amino-3-oxo-5-isoxazolidineacetic acid;N-Nitrosohydroxyproline;4-Hydroxy-1-nitroso-L-proline;(Z)-2-Methylureidoacrylate peracid M+H;M+H;M+H;M+H Multiple NA;InChIKey=NTHMUJMQOXQYBR-UHFFFAOYSA-N;NA;NA 161.0567 118.2 3;3;3;3 161.0806_82.4 275591.3584 166293.8516 206642.8933 133077.3511 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155933.9549 163686.9885 136476.7188 456599.788 463217.5683 432407.3228 0 555645.8767 0 926569.7218 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1439749.654 0 0 0 0 0 0 437213.1745 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359359.5577 353289.8481 426559.9634 602713.8913 741819.7472 674826.9153 765443.8858 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 633034.5085 675271.2729 637807.6284 408433.5836 457111.9368 421936.7137 0 0 0 0 1104246.506 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262096.7656 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 460220.8147 425886.0131 446976.0694 442028.1369 707724.8419 C02656;C04687;C07040;C16657 Pimelate;Pimelic acid;Heptanedioic acid;6-Carboxyhexanoate;(1S3R4S)-34-Dihydroxycyclohexane-1-carboxylate;Hydralazine;2-Propylsuccinic acid;2-PSA M+H;M+H;M+H;M+H Multiple InChIKey=WLJVNTCWHIRURA-UHFFFAOYSA-N;NA;InChIKey=RPTUSVTUFVMDQK-UHFFFAOYSA-N;NA 161.0806 82.4 3;3;3;3 161.092_56.2 775711.4031 951074.1599 1067768.808 890042.6953 0 1463214.233 2618789.2 1021993.908 1466357.91 948831.4238 3099440.306 1596523.638 906168.9831 1171409.735 2331499.975 1009332.951 1071496.663 0 0 0 0 5868446.609 1051201.982 923986.468 525659.8902 0 1089547.03 0 2294386.035 0 4802155.369 3167554.585 864963.7532 6622058.909 3310429.045 1199255.99 1659288.241 783482.3007 2843064.069 2289402.002 0 1849715.36 3256875.838 785580.6086 1978336.526 0 920448.2932 798180.5472 0 584506.0047 2699249.637 1646687.301 0 24837.26503 0 718786.8388 0 0 2072555.162 2358527.853 0 2329292.301 0 0 6701263.159 0 0 2083993.708 3761711.981 774507.3307 0 0 4238960.369 1060712.516 1178881.585 0 0 322134.516 0 5475975.65 4299836.125 39525.17208 0 0 0 6655018.231 0 0 0 0 0 661352.9144 3215309.205 0 2718732.754 1105071.381 219226.7604 0 0 0 0 0 5184683.736 0 0 0 0 0 0 2283612.867 5185495.506 0 0 0 1090944.166 0 0 0 5104906.998 0 0 0 0 0 539305.4143 267029.1627 0 1868925.633 1969248.74 0 10077267.78 656166.3472 3059075.657 0 6857663.384 6230525.81 0 0 0 0 0 0 1693748.129 1185048.575 1484878.742 260679.3687 1740911.386 0 0 0 0 0 0 0 0 2100298.879 3145206.464 0 0 2322025.964 0 0 0 0 0 0 847807.2203 0 0 310943.6509 0 0 0 2695401.868 4860355.228 3726303.096 2952203.464 0 10676527.25 2160461.475 0 3825936.414 0 0 0 0 0 1104605.287 0 0 0 C00993;C03153;C06442;C10996;C19929 D-Alanyl-D-alanine;D-Ala-D-Ala;N5-Methyl-L-glutamine;N(gamma)-Acetyldiaminobutyrate;N4-Acetyl-L-24-diaminobutyrate;N4-Acetyl-L-24-diaminobutanoate;Daminozide;N-alpha-Acetyl-L-24-diaminobutyrate M+H;M+H;M+H;M+H;M+H Multiple InChIKey=DEFJQIDDEAULHB-QWWZWVQMSA-N;NA;NA;NA;NA 161.092 56.2 3;3;3;3;3 161.0961_287.6 1368563.487 1041102.249 939115.1045 2100137.077 1986407.142 0 1349323.326 2804158.542 0 1532793.034 2398670.41 1310862.588 1595345.55 3018808.493 1750315.257 2272179.66 1963992.488 1933674.774 2742109.922 1257528.992 1676066.423 2024641.945 1455927.091 1154863.458 757461.0631 1932729.528 1989900.809 3275060.94 1780084.062 1814442.306 1794397.78 647248.4706 966306.2593 2200310.892 2706690.396 2831616.551 2484312.171 1710892.613 2704158.927 1799110.417 2587983.747 2252632.017 2526881.104 2290298.767 1476847.299 1712250.563 1375594.079 1621716.411 1538568.122 3607977.052 3441973.695 1570042.057 1891219.023 2175586.305 0 2603046.9 3208287.584 2980729.722 2179162.756 1923887.695 2717753.311 1524813.833 1479279.671 675800.7648 2319924.567 1385030.547 1340177.792 884889.7656 0 1307046.313 1597543.539 2167257.307 1813209.519 1724341.437 816701.9779 1543358.84 1204084.412 1904501.869 1982221.376 859059.7477 1744628.626 525617.297 951951.486 739248.8943 886164.0533 2301307.825 1996385.913 1030150.08 1931365.189 1525659.401 1631343.875 1159219.616 1913881.298 0 0 1201305.196 935360.9864 1220632.641 1439530.997 1233781.039 1663431.829 1899239.293 1978679.267 1300404.148 345042.7426 1679319.453 1584028.939 1622168.953 0 2650892.042 747835.4676 1509788.916 2262488.552 1010318.913 1089704.373 606038.9253 1032700.727 423479.9587 1494690.074 0 0 0 1157107.178 1184615.7 2574302.918 1608545.692 1413501.95 2046355.011 2451599.931 1410045.329 2464654.691 2236061.962 1685905.24 0 1708363.818 1923093.721 2522406.326 518442.4618 1126051.735 1802036.346 2408239.942 4545882.982 2245562.385 0 3004328.444 1187661.232 1912585.953 2949489.413 1107511.432 2076726.023 1392194.904 893093.9086 2466272.848 1544234.657 1436224.593 2566580.213 1032911.357 822989.0057 427416.0983 1309592.868 1090245.188 1649573.477 1299451.129 687107.7992 1353082.53 795185.9905 1592552.105 1407086.67 2689537.686 2772406.169 2640271.445 2059468.339 914709.2616 2189391.235 1676828.796 1509664.36 1596005.211 2269221.085 1203099.802 957741.6483 2277646.435 2295908.912 3756358.079 4322588.656 1414832.171 1836703.58 1110153.785 522841.461 2162740.147 1334546.116 1965484 C15165 12alpha-Fluoro-11beta17beta-dihydroxyandrosta-14-dien-3-one M+2H Unique NA 161.0961 287.6 4 161.0962_15 377285.0706 2227739.115 524641.3252 573768.2184 713371.7894 420405.8114 631389.1891 659076.6048 398860.2442 805268.3408 458540.3402 962421.1078 458674.3092 1234099.588 700267.9949 588280.2909 529683.2958 530208.316 601311.7964 362741.418 1120825.732 542326.464 802396.7663 338156.7534 599364.4352 506852.0705 534347.538 728421.9582 447637.5352 520175.6925 524075.3494 625410.4225 791044.9308 479063.7463 463053.0964 556558.0157 256286.6575 656284.4742 669624.3797 532525.0171 640128.2594 705118.0173 625960.1147 542186.327 620764.4375 520412.297 585214.5477 440393.5882 2452123.831 2240010.029 542481.5318 583221.4961 797739.933 600422.8744 1214215.508 1636633.348 751345.7047 826340.5639 603460.4102 560731.4545 611907.0607 679226.6213 742916.4271 872198.166 303922.6283 485559.0068 445092.3744 526388.1514 503781.5191 486383.6352 657548.082 584399.3713 679159.8326 500248.6658 414857.5431 391599.6241 762145.7891 817395.8935 534458.7775 703828.422 509287.9214 534779.2089 492273.397 372338.6051 530805.0867 505142.3876 483463.8483 426010.102 620116.283 331312.5688 448135.7011 517717.199 507130.6069 366991.6464 685227.569 694932.3955 1969605.644 1760785.604 545377.76 553497.3404 855191.8959 476853.8852 612568.6215 583626.0626 573073.8422 533879.3186 710609.7805 664838.4755 472841.2967 720688.8905 672776.2417 619767.3302 510166.9793 646556.5263 526125.989 575661.6361 656124.5022 510180.091 598759.4781 537525.0007 885406.7176 701968.3581 609302.0834 219715.6259 390518.3308 687637.8099 678060.4374 807878.229 766089.3557 528760.1106 559046.6091 398064.9341 379806.5858 689808.2178 645192.0452 686751.9024 515524.8186 623904.0418 775552.8758 702477.0885 1256789.459 665248.4317 450465.9042 683352.5001 2291933.7 1766694.458 814786.2029 593620.9549 701612.8041 791900.9026 498604.6739 581740.0131 445826.5532 514444.5816 550828.3114 656172.0254 617991.0052 675078.1368 635249.8456 545674.7065 327385.5643 491544.5735 646618.9569 670383.7822 574925.1648 521359.8104 723139.1058 411098.5513 1181510.638 668623.629 808219.1807 451898.2911 630465.7736 547048.4129 444699.5699 469168.1623 490325.6665 315297.2427 525330.91 483393.8914 554165.5059 610233.0208 838351.3702 660802.4012 726499.0974 582776.5436 692005.3168 538315.3029 476884.9649 2488487.784 383599.7892 C15165 12alpha-Fluoro-11beta17beta-dihydroxyandrosta-14-dien-3-one M+2H Unique NA 161.0962 15 4 161.1_53.3 0 0 0 0 0 783472.1918 0 1520875.103 2057562.374 22381773.52 0 27940626.4 0 1479851.648 740573.9706 1535588.307 0 2987506.056 0 976455.5191 21894146.86 0 0 3954466.469 0 0 1142124.722 0 1691383.995 0 512789.0693 3010831.473 2930390.286 0 5634577.543 2471610.222 5531165.79 0 5402904.44 1916888.077 1351734.656 0 0 3548261.397 1911788.471 0 0 0 0 0 0 0 0 0 13613104.81 16787584.61 0 0 0 0 0 2350662.688 16479533.77 0 182348.0937 3377189.859 3154799.129 0 2685646.148 2143417.183 8756773.686 3335365.583 0 0 742907.9611 5197688.811 8031206.011 3375156.884 2799235.754 28651551.38 7761722.106 0 10219761.73 0 0 2032408.6 4143170.24 0 1604194.112 0 2305930.892 0 0 0 0 0 0 0 0 0 0 0 6534834.619 4457526.745 0 0 0 0 3634791.499 34238577.3 622857.2426 0 325140.1975 0 0 1383056.85 557278.8718 0 982097.1627 3904667.802 0 0 0 0 10912259 18858812.17 2495852.07 4435221.073 0 6250092.76 2077352.207 2690859.973 2679505.296 0 700334.461 4756992.339 3075261.572 0 0 6913545.987 0 0 0 0 0 0 0 0 1095332.93 1116249.209 1964574.4 1412306.398 3139256.751 4480634.313 1454786.873 0 0 0 8482098.374 2781916.994 3816227.958 2700527.396 4081125.925 3925758.155 12602432.17 510905.3978 0 2308495.724 1121801.593 11841062.88 0 1532125.238 3319233.972 2083266.475 3085854.835 3180683.483 0 12744386.32 0 0 0 0 25337108.13 3512785.633 6024339.518 3918949.286 2307317.415 0 0 0 2455357.091 - - - - - 161.1 53.3 4 161.1285_86 27398191.78 41304527.77 15274116.97 15440345.59 28974542.69 20379213.92 0 3672706.681 8693934.585 16869906.77 11740187.15 25815007.56 11500825.8 7204851.512 4382890.556 47234089.73 18647763.34 6556837.646 8121156.07 1783651.29 22486768.89 3321651.581 7253061.075 7507655.201 22236846.46 23087985.89 16553202.79 11876497.75 8955532.33 31572697.65 6456892.446 13672284.91 3385469.398 17948751.71 3662512.36 43717560.71 9737869.836 5287541.888 0 5913819.515 26524064.99 27924938.63 15312373.71 6143538.139 29456957.99 25297958.65 14164453.66 14399040.15 38830339.96 31976027.75 17838689.5 18094543.01 8340144.481 8479948.12 6190895.982 11305357.92 7259943.964 10049499.54 5628326.853 10510157.74 5636564.094 9368931.057 24945327.89 7531180.953 13046982.75 3957649.263 11460688.13 38358451.14 56172682.47 8602049.303 5896460.972 5315625.785 7799269.268 7725678.946 10996306.75 6281960.177 9503386.575 7604732.887 15678390.11 11519762.62 8760246.379 6221134.241 22374271.85 57328143.62 11463271.45 37274858.97 17661201.67 15760733.72 7697142.401 18695815.34 8150995.917 8726013.169 22047240.35 22481118.24 18623791.94 17078793.89 28522434.44 25906753.13 11442388.66 12976087.27 4397466.114 4170258.032 6955227.735 10418513.78 24551055.61 6343408.167 11126307.61 5330979.031 4241738.458 57255530.34 16910061.03 6996915.435 16891319.9 10642827.84 15659120.77 14683403.48 5279821.881 7910950.293 27395736.03 17012732.33 3833798.635 3837939.828 19907801.77 6588026.694 4865670.498 42487673.12 7158213.626 15255067.01 16757423.79 44601844.41 34815494.56 20003291.94 12583406.76 6198513.229 33855337.6 8769679.008 3024819.295 5857693.305 10939424.88 12347083.47 20674130.73 18686327.53 14125251.01 13199060.55 33517748.04 22986301.55 13190863.66 11409758.33 6163070.633 6318601.501 10121419.95 7270745.642 7418480.449 5895341.285 10802271.3 13105890.88 7862478.802 14526177.16 8095819.109 12186893.61 17602278.64 43262466.92 17440964.81 7454210.238 7747683.397 10521031.66 6440236.761 6206473.852 6102096.542 12965353.51 58973496.84 11360471.99 8920346.023 8586978.109 15830938.07 38842377.91 10544549.61 14941737.26 11672180.45 17796471.61 54181669.34 14301608.68 9610215.257 15252069.55 25027795.81 16080116.82 14529698.58 12310840.36 11916609.36 21739694.48 38069282.59 C02728 N6-Methyl-L-lysine M+H Unique InChIKey=PQNASZJZHFPQLE-LURJTMIESA-N 161.1285 86 2 161.1325_12.4 2611227.529 4383498.248 0 4585091.454 127419.8367 191914.5491 85085.16203 120494.4673 126361.7364 111465.6393 127621.1072 101113.4707 85884.52315 125415.453 111555.0928 138529.6301 110007.5983 101970.0405 129655.7855 97245.64461 126463.6718 96659.5158 102638.8618 84408.27946 166190.1512 122111.9124 80308.75829 134238.9799 87355.82608 83248.50373 117556.5422 112804.5821 109594.1357 66790.74001 86680.7638 88862.6244 86643.96822 99535.55158 98795.21941 88837.01051 106755.5456 91618.78202 447270.1212 82650.67315 70523.99568 106022.8846 2306119.658 1748790.731 5077292.733 4992752.988 1567005.197 807146.807 284667.3269 152478.0859 289689.3904 299545.5873 183122.9697 268510.2985 304285.5641 308242.0515 330108.5626 228824.0927 269299.1463 327181.2901 289204.4461 240055.8933 275641.3149 260552.1592 265044.8794 248033.5529 240205.9313 204827.9603 193573.5774 201233.5544 260502.0189 245858.3842 276505.1818 272077.9118 198356.0394 226256.988 193378.3749 192935.533 165845.2491 133778.4488 138003.6268 221767.7125 167766.6544 195572.681 233724.4418 228419.5259 170896.7844 208591.5416 153387.5001 204425.3072 2722801.303 54361.25553 5892976.543 5780691.351 2227791.66 1930672.362 143711.1502 275742.2191 179151.6282 214905.3975 203924.6823 256403.7794 231504.1857 143797.2347 251514.367 0 139671.7636 215651.9337 156326.0599 132933.651 95807.23355 111198.4866 227462.4471 185036.4222 140383.4897 222342.5352 173049.5061 184736.7729 232278.9464 119281.4934 111589.3949 139645.8912 208032.278 131707.7698 225719.1181 132756.3075 136147.4729 123356.6309 199421.9447 196829.0602 197442.0008 175819.7341 142139.0494 255056.0628 164443.4065 158967.3963 169140.8927 237719.676 1828927.52 634847.3082 5654155.109 3980414.95 1995093.389 1634398.25 161711.0242 207503.1474 179441.682 147171.0286 155560.8658 153607.8456 208998.5919 184311.707 187853.7162 101982.6642 133459.2987 157122.5843 162956.2767 0 190027.4381 152007.758 143177.4687 117370.9029 186368.736 115116.3204 163428.756 135220.1562 0 204158.533 136749.2134 157764.7122 100436.8007 129815.1832 145482.47 107644.1712 128050.8377 124873.8108 156596.8321 125230.8656 102240.7838 135254.403 162716.549 204947.0027 183635.9664 127464.2023 158492.7743 5140628.782 4446374.037 C07523;C14465 Propofol;26-Diisopropylphenol;4-n-Hexylphenol M+H-H2O;M+H-H2O Multiple NA;NA 161.1325 12.4 2;2 161.1366_43.2 6024276.001 3714950.813 3379122.2 3047555.209 7473294.854 9805915.902 0 1186458.539 794339.6971 987037.8728 641206.7257 3577221.319 6933525.424 2110475.445 901109.3854 708554.8639 3878846.026 0 0 1677326.914 796652.4937 1334805.187 3567327.332 1383104.637 8808648.259 9931221.996 0 1241718.709 688443.1588 0 4753197.036 0 153920.2711 975882.5224 1967491.17 0 866553.9268 2267151.886 232438.567 640702.0851 468422.8649 974962.0848 0 4936205.778 6969176.38 11338072.91 3175895.355 3050524.779 3922411.337 5898229.869 1532785.649 5268304.906 6425962.792 6389409.495 1989024.166 2379470.073 3647259.679 2910483.207 5854301.212 0 1201368.834 1026680.551 1168807.541 0 1399463.997 0 0 6681561.17 0 0 1764484.22 0 7168880.709 3611060.574 1697761.379 1010733.424 0 1835029.641 4936597.407 2858697.772 0 0 4076166.444 0 7675582.732 0 2151387.15 0 0 4115736.972 1291747.683 5001925.008 9661592.133 8107997.523 1419309.785 1391178.225 3710488.985 4242413.345 2565314.592 2617163.296 5493232.711 5728007.709 1768979.385 1478007.034 0 1094227.329 1447240.837 1030214.616 865850.3655 3039461.475 0 0 3043821.593 1314177.557 4075099.747 2428141.069 0 1232496.821 1456704.145 3129002.426 5237089.692 5750203.595 2642899.013 0 0 10191436.25 4330301.433 405140.6264 1437354.789 2045726.871 0 566356.0393 0 2116835.632 0 0 0 1668178.482 423198.8238 89760.37899 11513595 8947357.377 2610854.97 2663853.51 7124087.339 4971188.068 9200918.513 5558188.959 6481831.027 4016334.756 695201.9231 0 1270911.149 3523892.487 1383230.243 2749282.087 1125104.012 0 0 4932910.266 1924369.935 0 0 0 0 2966468.7 508609.6385 6603828.94 4218795.728 2317179.466 633089.3442 1501990.074 1037833.201 166987.4542 812597.0685 2659442.956 0 3436748.853 333230.6223 1159443.001 1027562.437 2147759.192 279264.9296 1897764.555 756456.0079 7755785.137 9008089.71 4583825.861 2840875.759 6603424.761 10779537.56 - - - - - 161.1366 43.2 4 161.1649_11 53650.63132 47667.02461 82070.75648 48742.60431 42962.75266 42843.38102 47660.6444 49497.73289 49112.45061 48822.66564 51694.377 1423209.356 49187.3666 150098.8057 78984.7936 45449.18174 49797.39688 49063.05544 48414.43519 61996.76756 59223.02328 49490.1178 46614.5989 48386.34169 56886.22039 46402.92004 51607.52384 66083.39415 47441.24755 44130.02214 78054.10638 44702.07988 48329.94888 52526.27389 53044.7173 0 111785.0349 120482.9059 62747.77987 44887.51756 80186.12515 45601.27768 53556.7805 47092.3942 59354.5379 44664.72479 43900.43753 46589.38678 0 55641.01494 58381.30657 44723.10968 53225.80076 57322.02379 67517.67206 58891.7894 70471.38589 50679.56677 51076.3343 68056.17171 55863.5014 56024.59809 67049.21444 1558189.761 132044.1031 70678.2159 67331.85466 86208.59519 71280.5774 71854.09807 77700.13594 153097.5029 64204.27177 70342.42614 59698.09683 73581.66427 72027.96712 66205.00191 71933.61638 54263.2469 65174.14796 71480.81522 71439.61402 65276.73894 59215.2188 54245.32438 53007.84642 69000.91516 66117.24336 81423.48814 79891.21561 63855.29763 64305.62672 58811.44707 61821.60654 49023.27864 60818.7694 86453.75525 61995.86577 53255.35603 84034.29983 70406.44977 68123.20222 65255.77423 83551.01411 71379.07489 94441.0859 69855.56459 106093.9218 0 57239.68859 78817.03377 80768.33769 55325.21125 50228.51438 90718.07067 50367.7491 57694.72379 85310.61806 64799.73009 58140.67846 58978.10465 157730.8314 141782.4027 120508.2462 46152.36762 54204.77536 60224.15446 65998.35938 57240.69754 40300.47377 96738.45871 63000.7772 72469.74683 249312.9703 39775.82121 57373.87857 135064.8322 105219.669 74078.00869 1236052.25 24462.02036 32943.23066 14517.33211 49092.94429 51845.00594 44333.90088 40104.1464 54037.5952 64235.31597 62471.7288 58268.93564 74682.82539 61449.18129 58946.9334 273783.0146 94181.01023 62633.1002 49399.45611 55853.51904 124795.1865 80066.56378 64117.16197 33778.5462 1421651.865 37263.69261 60453.19861 51507.98951 62566.0934 71240.49989 108788.8884 107016.1819 56596.14466 69097.47187 76124.85923 48861.81577 47232.63869 80791.14911 64700.79514 60724.79421 56008.15011 73065.93949 46558.60582 53034.4757 60542.80534 52668.11902 52896.10072 44098.78235 48089.45341 50091.72751 44204.24867 - - - - - 161.1649 11 4 161.1843_90.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 762501.51 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 891540.0782 0 0 0 0 0 0 0 0 0 0 0 919113.782 244532.6127 0 0 0 0 0 0 0 0 0 1979819.137 246830.2976 0 0 0 0 0 0 0 0 0 0 0 0 0 202780.1981 0 0 331820.3789 647985.9765 0 2107315.398 0 377802.1125 916630.164 0 479507.8385 591936.9027 414741.1224 3187982.687 0 0 0 0 0 0 401808.9112 0 607478.2588 0 0 0 0 3079555.271 0 0 0 0 414920.4356 0 0 499120.6887 1095004.51 738362.1926 597728.4715 0 481713.8558 1605715.36 410714.0104 0 648456.8742 882562.1892 491194.3757 1676083.742 739652.7246 445613.7037 462613.1253 463969.8141 0 0 1502433.057 0 2546751.197 0 267604.8849 0 790506.9025 0 61244.81646 0 594485.5453 577642.0775 2058158.9 0 0 423019.7048 863537.5638 988608.6922 0 0 0 560776.5397 3063976.079 223625.102 106813.6318 903160.6115 0 493145.0713 232834.4553 656244.6975 944508.5595 1300889.772 409798.4584 991798.8265 1646946.068 434035.341 757070.3222 494640.6515 767665.2511 678455.2879 602091.3828 470462.3921 610665.5369 0 0 394872.3127 655130.8575 - - - - - 161.1843 90.2 4 161.5093_189.9 1399324.403 668874.0121 3822466.949 3436540.895 52528918.52 49377850.13 4916450.701 11595798.9 16937885.85 23495706.08 24493524.74 15694313.19 14686156.43 22631970.95 8749428.186 21687531.47 14234702.53 6908082.135 12656720.12 11651394.98 19557182.18 28027535.09 21432162.79 13765699.88 39572520.02 40447342.41 8450526.937 13585158.42 15619401.17 11817532.64 12143411.64 12841486.34 13482853.91 10296562.49 13984989.08 13517183.89 12130278.15 12917802.57 7361291.424 12762104.96 8892108.888 16177539.85 16011650.71 15278335.49 30504738.11 30685284.21 1912098.695 1812558.857 0 10813083.73 51077039.13 51661932.21 16837303.2 16536929.81 18997037.33 7370948.124 14303756.98 9109297.891 13155245.44 14543605.41 5858943.245 13745543.41 38282207.07 13453699.54 16824881.88 4484889.451 4291707.019 15885503.17 5767852.211 8593995.202 7606375.824 13023148.56 8487254.94 7939796.215 10935093.46 17597514.93 7487143.999 2156844.038 5119467.782 7449624.798 4969840.981 6915169.54 15965673.13 12243080.38 11038176.68 7917102.051 8342802.817 6445519.478 11096985.09 21549124.06 8487946.983 13125865.23 32948017.06 31673765.01 25759513.71 25823608.08 4370517.233 0 6713229 6069207.3 7210758.148 6916405.36 19712984.14 981099.4698 11637727.22 14365787.26 9430770.676 10734583.33 19382093.83 16305185.72 15074976.17 8806537.324 30479954.69 18393370.19 4357328.452 7442104.623 6439561.62 20243879.06 18184412.66 15465505.5 3712445.043 3540896.677 18635474.76 10993853.56 24291237.08 22888877.08 11346017.01 20564857.52 30867348.74 21965854.25 26068681.96 8976458.388 15895784.98 6422883.153 36602831.19 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0 0 0 0 0 2528635.658 2295190.198 1315471.341 505173.0098 0 2398047.016 608927.9284 0 0 0 670782.5025 572980.2935 1963656.017 0 2219625.398 0 1066095.579 2057584.726 374974.7772 3060557.969 0 0 0 0 0 0 0 0 0 1720577.733 152062.4043 1667890.463 1740992.033 0 0 0 0 0 1320732.891 1379950.938 0 0 3182144.095 2650792.775 0 1937815.39 0 0 0 0 0 1740870.117 1952818.498 1434740.845 0 0 856233.7077 0 822764.4721 0 0 0 0 0 0 0 0 1047197.928 0 - - - - - 161.9952 112.6 4 161.9985_155.4 0 1029810.817 2144137.409 1501784.088 1011066.7 1279082.484 891700.5568 569049.4378 1228659.118 0 1440029.254 692997.6264 742495.3429 0 1568255.218 1549560.743 1366716.182 892826.1485 1094716.345 1943904.646 1027968.689 1076799.511 1270262.101 1216681.735 879093.4256 1114709.87 1107037.779 1509705.19 1177647.39 1508311.328 1304889.235 997734.3198 0 855500.7121 1203608.455 1030109.01 1100505.036 0 1062089.319 1809526.219 1040763.152 1041851.369 746670.0521 1422748.704 1244595.79 1008236.097 3236025.541 3042786.97 3289278.134 3144955.213 2057865.505 1448927.429 1719626.492 1502286.717 1652207.524 1484614.903 1288593.109 639676.7372 512896.9949 1559497.25 1490393.966 1497937.049 1028635.376 780766.6878 2105627.532 2052265.61 1857613.709 1925334.365 1240943.062 652703.3435 1321728.749 896932.0119 1754026.411 1645823.548 1097884.453 1461550.028 678899.7153 1000819.022 1300086.683 642094.6341 1490414.167 1233407.005 964658.1568 1156508.134 994368.9546 1218348.066 741987.6787 1299317.751 1383753.997 966880.6371 1224723.04 1293787.679 1243920.861 1105107.843 2375948.058 1414486.67 2822075.95 2590576.945 2091371.344 2688363.803 1057289.744 1214540.308 622413.5887 1123122.486 1429440.616 1145527.889 1235233.422 1262628.832 1068766.598 574285.5253 837522.8893 769709.9607 597191.6237 502956.4335 1028915.135 1576408.974 987728.619 860146.565 1138701.732 860784.4369 1174624.694 1363294.385 1441686.869 1303777.826 2902997.423 1127050.583 892572.7307 902413.146 1153150.076 2554527.296 1461523.839 1313867.177 2130419.919 1537357.574 1597698 1296259.732 1334317.004 1031396.42 1317537.865 1212606.519 801332.4319 399757.3471 2459919.308 2147763.5 2524465.816 2688141.467 2296476.609 1819221.104 1220878.333 1239233.826 1388711.848 1278661.182 997510.3574 984414.5627 1221983.877 1095995.302 1419224.865 1234233.306 785770.0141 1168175.604 1410168.633 1357177.885 526855.4309 755090.8768 721630.3829 1282983.763 1279919.387 1298694.025 1266269.859 812460.3481 1303132.352 683117.8409 1291223.431 692923.5364 1116568.805 2367604.048 722693.628 503860.6905 2501926.887 1593966.974 668674.2437 1375321.113 1051400.922 0 1355569.366 1204911.584 1237456.88 2953160.576 3150971.641 2447643.518 1492399.58 - - - - - 161.9985 155.4 4 162.0073_284.9 1253956.117 562721.8145 1576617.04 1304885.533 1188246.16 967303.8812 1097109.469 1316738.204 1196066.527 1468677.968 1152962.832 1074342.611 1046827.457 1267679.4 1101553.97 1178794.402 1229544.151 1398062.465 966003.7209 1159858.768 1274271.206 1174030.382 1446884.39 1077627.807 1271139.58 1207006.142 1109906.312 1293650.823 1283742.369 1539466.447 908600.9384 1067747.793 976510.0604 1543830.65 1444770.542 1572836.003 1272799.074 1424271.436 772283.8424 1181373.31 1082928.152 918058.0493 1335584.507 1072464.304 1332068.788 1264266.73 1352725.813 1283993.636 1268091.932 1290092.38 692722.9656 995300.758 1107780.764 1433828.501 1200326.72 945119.2776 1201396.769 885377.8789 1112886.47 669226.4609 1165861.679 1097394.115 1060797.83 1045750.896 1642909.658 1040646.411 1497490.461 1329211.905 1241829.966 897446.688 1339135.12 1378753.187 1911887.302 1918520.385 1528253.224 1364320.196 1383660.759 1611824.507 1431513.165 1229332.526 1010995.217 839156.6482 1283252.309 1315850.183 640049.08 953564.5742 1218443.366 1278261.393 1652095.899 1343333.193 1549386.768 1390939.229 1256406.75 1239409.915 1491132.142 1160971.815 1561847.877 1870841.461 1266473.938 1148249.895 1672192.687 1770299.434 588437.0296 1624524.576 1270764.256 1232220.923 1068194.501 886210.6483 1146662.585 1232288.774 1304081.397 885048.4924 852533.5298 979950.8711 1267035.463 1281778.499 1445945.302 1297159.934 1086643.6 1352616.864 1153786.931 1628173.819 1408720.215 1407980.54 1444421.831 946312.1903 1327010.662 1042142.422 856144.3351 1133458.395 1195084.744 884922.1493 1181362.481 1083190.891 715691.2613 1537756.954 1202439.383 1128716.852 1298081.102 967025.7723 1401185.755 1300164.761 1333318.792 1502537.982 1356135.753 1152962.045 1091861.168 1122013.868 1560729.427 2024696.479 602823.195 1503892.051 1495416.167 1287650.531 1302869.39 1193123.107 1153346.36 914444.9865 1027847.223 1141691.881 1243029.212 1042773.709 1216420.665 1081349.335 1013994.611 982873.9528 1195756.674 1754316.244 1650038.997 1092666.206 953746.9495 1134255.301 1088593.942 1282741.601 942446.9961 1127846.624 1292041.647 1459770.158 1260155.669 1531335.426 1358473.281 1473560.985 1092892.749 902732.7684 1088247.875 1226520.6 1370642.999 1182744.406 1098733.964 1113504.15 1612546.439 C03166 Phosphoguanidinoacetate;Guanidinoacetate phosphate M+H-2H2O Unique InChIKey=UUZLOPBEONRDRY-UHFFFAOYSA-N 162.0073 284.9 4 162.0074_14.5 1818883.152 486624.1669 284301.6141 407806.2786 392886.979 265471.6745 174812.447 219277.1025 209931.6138 171720.8093 0 244926.0428 161116.4534 296698.2554 150232.5317 160212.1043 224130.3884 25398.42464 146124.9372 107290.9907 180045.9645 122114.0014 203394.9145 198610.0155 370543.5909 117773.3442 178453.3689 139227.1547 121508.9136 244945.7382 189179.18 0 0 77519.13721 103050.9991 285158.3659 252775.7718 119993.4585 107408.6163 122891.9715 0 119975.9514 29756.04184 121315.2417 190930.4333 147448.9088 71681.07906 341713.8362 362016.5574 656571.4547 143106.602 353310.7789 272644.069 174174.4405 261867.9765 418739.3443 0 0 0 0 405397.0841 174577.8646 131300.698 0 0 255248.755 187123.7279 180359.5803 147281.5889 148921.7623 91367.98014 0 170437.7158 268336.6977 115333.0456 0 356928.3576 0 141579.3038 243796.8052 51130.08134 350008.8325 126304.9277 83307.8587 0 223064.0101 319796.6156 68950.419 122918.6734 121595.5258 52796.03486 196770.3722 192615.5914 180206.2931 131564.0733 310820.9513 321726.6412 843201.023 305960.6724 502351.8811 372764.7492 272484.3694 249510.6817 154811.7735 241801.4866 278295.7926 182451.6001 239419.6531 67396.15783 238268.1055 169926.8423 271936.7804 193835.5474 268557.2969 177303.1892 77238.44501 230228.7463 0 443156.7871 275455.8454 237741.0957 404952.6073 168152.5464 166163.5096 297646.624 198283.3664 135608.5765 24498.99656 141576.5815 160502.405 280217.7229 0 279382.918 238281.5268 130162.2126 156388.329 192756.4748 424832.2379 244729.1196 189410.0972 199171.8565 127698.9566 173397.5907 164945.7503 236882.1325 147959.2698 118061.579 132913.4334 119900.8905 125752.682 127459.6569 123457.3954 117964.2529 130530.034 134566.4686 99177.47791 110647.0428 83956.25356 93543.12056 88319.67679 118442.0049 92136.66703 106427.5147 2087882.829 2118916.102 103004.8541 87029.31096 121793.4717 130561.0243 100840.7315 116413.4017 108212.719 108202.333 128988.3961 116661.6585 147331.0896 114135.0341 138280.9398 132298.9894 136224.0266 113345.0347 98907.27668 85168.39002 94052.5328 111380.4222 118005.7966 116275.8721 138129.8415 136008.6027 142271.3078 135685.1318 C03166 Phosphoguanidinoacetate;Guanidinoacetate phosphate M+H-2H2O Unique InChIKey=UUZLOPBEONRDRY-UHFFFAOYSA-N 162.0074 14.5 4 162.0109_190.3 0 0 454432.5345 0 3071315.524 3219583.517 402968.4123 214284.5365 573628.2705 1183385.28 1270937.592 586800.2548 505945.605 1016947.907 511217.7255 854019.3484 414645.6703 344760.2223 334748.798 359249.4687 792522.4003 1442111.726 994040.2837 576688.9208 2061111.078 2394018.244 53435.75329 372006.5573 555461.4338 342017.9484 369151.2359 540007.5233 454786.9334 336071.2515 537566.2499 480997.6183 468705.0095 418596.9266 46512.6319 528155.8735 140097.8832 673929.831 640932.4868 639804.3435 1705437.412 1778655.693 0 0 0 0 1801432.728 2061514.805 888338.0726 965681.6821 1013620.828 0 934688.3779 0 0 0 0 844835.9559 985133.5771 0 663557.5969 0 0 694639.4041 0 2374101.788 159546.5882 464729.2004 0 348516.6658 477269.0465 0 0 0 360910.5393 0 0 280861.2655 597710.1873 0 0 0 0 250615.0649 431670.0591 432070.0469 320435.9162 521267.6996 930027.2179 980943.667 772976.0867 0 0 0 0 0 633774.7152 827428.6742 668957.1523 0 0 1194910.726 0 1111002.564 1013315.34 874905.9319 0 756736.1778 0 0 0 0 0 479915.9408 888609.2431 609132.9953 298311.5594 447790.9934 170794.6358 0 0 360392.6154 0 1101641.192 925702.493 432506.8587 429625.016 0 186456.5774 0 771386.8469 919791.0936 0 560901.5441 0 603447.9013 587977.7038 563280.5911 0 0 0 0 0 0 240780.7263 0 616030.612 0 0 0 423403.0536 976224.659 593654.012 1100875.733 0 0 1004142.354 0 1196577.944 699629.1531 676013.5669 0 720125.6996 0 0 0 0 589606.8334 702408.7265 0 0 992921.9123 912361.3969 0 958135.1975 1044675.34 0 647980.5153 1015154.977 0 213972.1311 1147780.648 132656.0719 0 0 0 0 - - - - - 162.0109 190.3 4 162.0149_114 0 0 382620.4888 0 2546196.965 2910247.419 0 2091320.568 1978870.839 2438679.903 3062155.772 2429562.765 2042277.184 2627439.352 1657202.404 3578205.69 2616036.594 1233432.584 2318565.08 1347237.967 2293864.635 3854229.303 942699.0632 1395390.605 3029868.674 2848256.614 1650017.001 2183953.948 2967659.744 2700159.841 2481571.179 1761559.241 3033346.581 1584247.199 2702684.401 2758357.772 2504104.267 2572954.346 1420085.921 1816407.484 1832851.82 3155226.001 4037344.695 2869526.215 3025074.181 3265415.151 0 513954.0372 757378.3011 0 365754.2119 0 762559.043 1355389.162 1923356.925 1593965.148 1520785.689 1666804.055 1841219.119 1921331.569 963513.3494 1536799.52 2510476.342 2533698.773 1974308.151 1276813.154 1603502.168 2044947.995 2385770.152 2234046.892 1795391.474 2426414.554 1097486.759 941049.1073 2008408.16 3234308.363 2297779.088 1691614.141 2611230.424 3247544.985 1803151.82 2161485.706 3166537.598 4306330.593 2751495.849 4380673.206 3017725.656 2754778.869 2062146.627 4127245.488 2129830.802 2654527.43 3052972.98 3010179.673 383771.4876 0 0 431371.6886 477256.3392 0 876513.0354 786804.939 2931368.503 1635837.339 2915327.716 1713509.174 1890998.338 2600436.5 2883145.19 2566956.296 2745044.782 1689642.709 3789303.186 2791824.101 2027218.679 2350451.833 1908368.111 2312203.895 2517773.941 2229205.896 951949.2367 722104.1265 2220920.185 2116772.473 3294441.501 3575514.836 2009965.832 2692425.914 4098312.045 3820555.742 4214178.467 2481274.13 3775737.634 2010238.977 3085249.012 1848174.666 2302101.052 2110397.178 2717321.384 2541435.628 1957397.121 2153573.542 482892.5462 510508.6024 438688.295 0 468302.9645 396899.8207 821571.3386 837164.3211 2689936.038 1176390.141 1417388.485 1274604.445 2444026.905 2787227.373 2410847.469 2863366.547 1908995.694 2529782.747 3307683.414 3688363.477 3003980.895 2558249.571 2127948.474 2672397.299 2105805.139 816032.6508 808832.7372 3350359.792 3726355.931 2506783.479 1220045.984 2904686.721 3509159.513 3804281.032 2620284.28 2169056.421 3786812.987 2677418.152 2924595.671 2740622.891 2022298.026 2263191.72 3167860.307 2215230.301 2187093.966 0 0 0 553999.5292 C00870;C00918;C01020;C01988;C14418;C18620;C20592 4-Nitrophenol;p-Nitrophenol;PNP;Niphen;4-Hydroxynitrobenzene;Chloramphenicol;6-Hydroxynicotinate;6-Hydroxynicotinic acid;2-Nitrophenol;o-Nitrophenol;3-Nitrophenol;m-Hydroxynitrobenzene;3-Hydroxypicolinic acid;Moniliformin M+Na;M+2H;M+Na;M+Na;M+Na;M+Na;M+ACN+Na Multiple InChIKey=BTJIUGUIPKRLHP-UHFFFAOYSA-N;InChIKey=WIIZWVCIJKGZOK-RKDXNWHRSA-N;InChIKey=BLHCMGRVFXRYRN-UHFFFAOYSA-N;NA;NA;InChIKey=BRARRAHGNDUELT-UHFFFAOYSA-N;NA 162.0149 114 4;4;4;4;4;4;4 162.0352_81.4 1541745.661 2675579.035 2630117.777 1516059.163 6180616.437 4854648.345 1365069.604 1372765.476 2049323.141 1480554.87 1388396.632 0 263256.7734 1262999.46 858874.2147 1594747.092 2510378.801 1867761.781 1661731.783 1301390.305 1661573.685 2869041.455 1734105.13 1249907.2 3007933.731 1752314.107 701288.2707 1365946.474 1238392.452 591432.1413 2104565.002 1978634.749 1577497.366 582840.7373 1720328.757 739623.6617 1324907.957 1302462.864 1614094.214 1699868.018 2833814.7 2079088.723 2079135.646 1153929.82 0 3697867.858 483527.8402 0 0 0 5932116.902 0 1590926.759 676375.1587 1041148.881 509669.363 1209073.876 1707299.02 1340689.528 1042321.793 0 2261316.752 2633615.842 3656084.656 2543578.793 1173021.884 1707929.887 1561051.543 1245680.603 1295061.582 676191.9749 2269379.697 1375963.749 308732.5105 2099597.844 877331.4912 1097151.283 0 1178573.871 1227220.685 878488.1403 742143.3096 1851297.893 835608.4868 1037408.358 534069.0818 619094.9388 1478797.569 2063117.291 2472313.699 1098422.31 596824.0833 2393006.392 2104079.68 3375293.805 0 0 0 0 853768.1853 0 1047673.247 3526577.439 1458348.608 1871354.006 1332214.673 1029626.685 982731.1894 2342121.444 0 1178538.992 985688.3421 1716757.736 816385.612 1706710.826 1916770.925 1475137.284 1945121.609 1701029.994 1078053.451 0 436190.6269 3302397.301 896494.8156 2181582.174 1076707.394 1701922.409 2198930.142 2400190.26 879428.5803 1152560.343 1062921.783 3290397.563 2567291.299 2713297.843 1656827.656 2202960.75 340333.0723 1342612.184 4340366.762 613242.5788 1152595.299 0 0 0 0 0 0 0 0 1376700.834 887009.2218 1445129.242 1749054.926 1695885.458 710291.0989 2585006.547 2371214.384 1053784.412 1444488.108 1356480.957 2319587.332 3117253.431 3672579.705 5695958.209 736586.0426 1179707.274 1914729.917 0 1475696.365 1047163.782 0 0 0 1095468.855 994349.3838 1737664.176 0 1046446.676 0 0 1089112.421 1437820.016 0 1394916.639 1171385.482 0 0 0 0 1336698.924 C00364 dTMP;Thymidine 5-phosphate;Deoxythymidine 5-phosphate;Thymidylic acid;5-Thymidylic acid;Thymidine monophosphate;Deoxythymidylic acid;Thymidylate M+2H Unique InChIKey=GYOZYWVXFNDGLU-XLPZGREQSA-N 162.0352 81.4 4 162.0502_59.1 19663542.71 16569982.73 16594406.16 16158904.73 4088515.499 6396395.366 1736767.818 1681543.724 3084872.855 2876117.899 2524140.58 8195234.069 9220730.901 1851788.738 8022694.192 7051894.628 6542742.537 2377691.133 3938482.395 5753588.453 4658677.198 3981463.102 6805717.681 2937762.171 5324705.885 3740009.982 3008546.034 3840574.533 7295539.408 2272585.367 2771886.264 5800866.272 5054224.157 1939507.372 1862538.781 5125796.561 9216858.648 5536720.058 1567221.737 3605903.726 2095759.81 5955741.236 3960543.606 3115921.017 5657686.857 6930246.199 21847361.87 18250969.55 21299821.58 20091228.56 18788769.54 19785582.35 1481257.182 2669641.504 4188269.678 3240234.185 5827152.795 4923256.191 6039086.164 6213020.823 1970075.228 3770321.567 3980652.228 4073333.525 3266311.971 2550327.759 3357680.069 4749980.293 5397055.923 3672323.837 3049941.301 2179642.05 3338847.073 2877383.478 3462743.07 4622319.897 3937031.469 4524806.907 4421927.203 7232514.303 7992943.019 3866973.494 10077211.98 7757601.472 3016784.496 11476125.73 12646755.74 3532465.183 4569908.992 5428798.573 2766494.556 6530123.647 4204556.411 3535643.887 18290233.51 20540281.38 22201881.31 19295267.75 18504221.64 20506632.21 3047044.153 2149818.441 5060827.029 3137314.219 7739003.862 1926307.926 3914113.191 3126007.598 3638656.163 3336118.333 8355837.943 2065344.12 3019916.175 6527335.655 7134769.748 7916439.092 5263721.66 3614588.815 6938744.659 3111582.286 2587760.644 2502839.967 4890916.724 7310263.144 9204246.358 7507408.117 1573562.198 3313097.928 11430592.76 12166566.76 1394672.135 7557596.782 6853899.1 3914334.192 2274453.274 3139048.116 2716609.377 2552185.271 7938126.233 2940322.023 4227535.598 2997240.516 17188362.84 19677406.99 23458675.16 16630693.65 15593757.03 16581628.67 2346923.701 3122491.755 3591531.018 3785323.928 3200546.845 3089519.256 3105259.726 4501537.248 5339758.992 2630815.329 6274755.003 5514453.366 3810433.397 4848971.267 4124712.294 4672066.316 3730915.274 6688509.262 3308517.504 2510218.769 2334848.9 3683630.93 6291659.136 6826914.537 3461485.47 4551597.385 6297933.856 7889265.29 4874290.707 4583484.152 5469812.48 6290058.475 4895539.533 7228255.807 4437522.276 0 3814080.834 2919544.229 3447971.162 16792540.39 17045899.48 18714580.21 29133800.11 C00431 5-Aminopentanoate;5-Aminopentanoic acid;5-Aminovaleric acid M+2Na-H Unique InChIKey=JJMDCOVWQOJGCB-UHFFFAOYSA-N 162.0502 59.1 1 162.0584_35.6 8450418.133 5927469.333 4233926.027 3583872.895 224871.8518 1668110.211 518670.2731 0 0 0 0 0 0 134281.8583 0 0 112692.4135 0 0 735532.6595 0 88646.3996 43649.37766 707631.0526 98395.15924 306496.8374 0 103609.097 88606.62443 0 0 2090454.312 523507.7027 98911.33252 96811.8361 0 0 180812.7104 104445.7316 0 152424.4227 162766.42 645304.4844 528273.0398 0 0 3066806.477 3072328.898 4392391 6973080.087 4524702.013 4681244.314 0 445028.1259 82318.58524 1396193.573 480109.6301 126480.486 0 0 0 0 0 0 61546.76069 245066.7106 99560.14728 177333.7754 0 687197.2299 42850.08789 2231157.517 1278216.785 87176.92682 203259.2958 0 196531.129 106581.8633 139408.6115 1673809.031 192484.1657 0 740241.8723 0 0 0 125915.9509 746472.2914 61698.8377 53956.89936 1338215.228 0 129841.9747 2664733.817 4274262.763 4366410.602 5868073.624 5504466.465 5246933.222 4843236.309 2097755.689 1559178.392 2259163.648 0 2372375.011 1301233.545 2458249.646 131908.7772 69212.67809 3095866.544 2402708.331 97008.60749 161517.0313 104356.7274 102848.5722 111487.7128 60143.80168 2399137.852 0 730533.4957 89646.43506 99660.91159 0 103498.6157 117817.7033 140315.1442 103598.57 170580.468 0 0 82335.48641 78333.23159 82527.23562 1015391.908 51273.02079 91981.42368 906024.3684 122654.4979 77092.98137 56288.19195 266753.3502 186370.5396 4157160.804 5699672.148 4397004.616 3794406.119 2909922.639 4231353.768 0 0 0 0 367086.6289 0 0 0 0 0 0 0 0 0 0 0 0 1483058.201 0 0 184955.5475 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2594027.803 0 945546.4973 4963574.955 2653230.599 4281883.35 6391482.804 C16759;C20204 S-Allyl-L-cysteine;Entadamide A M+H;M+H Multiple InChIKey=ZFAHNWWNDFHPOH-UHFFFAOYNA-N;NA 162.0584 35.6 3;3 162.0759_46.1 6602167.085 7834234.93 7457255.553 8523545.866 6251911.249 6832193.734 2398640.072 8539249.492 7016037.819 4327289.647 7811991.863 6904357.727 9142584.405 2527853.519 5213574.36 3981547.162 4077355.958 1174777.014 2373318.864 1600005.694 5520200.644 3855240.299 2903407.847 3496772.204 5340740.196 5308708.589 3333345.941 5342680.509 2601146.97 7896597.233 3200938.689 3730460.701 5277487.837 2903922.515 6211057.971 26401958.04 8738131.005 3426320.481 1532069.624 4055687.632 2222776.915 4165092.369 2670955.807 2077824.575 5085479.612 5250171.92 9553639.712 8402025.528 9097831.372 15795685.67 10247495.55 9969341.842 8085625.95 7766577.405 3108807.399 3693319.527 1020696.313 4725008.438 2691223.721 5767049.565 1447119.527 2612885.261 4748589.85 2428069.142 3644230.207 837011.3306 7143876.397 4705957.837 6408631.117 3990206.845 2353225.741 5262311.978 4550353.763 1875022.18 5682473.954 7829857.483 2486989.912 6027993.417 1655520.43 4304203.333 4053818.846 5842144.437 4963611.854 5637994.932 4631516.694 5684817.161 3166114.805 4116036.196 1331181.844 6603493.544 7134621.115 5019219.664 4432023.735 5757213.298 8774512.44 10039213.15 16811808.44 12415867.26 12254317.91 12703396.05 3122687.832 2597892.082 3949855 4042385.735 4720261.21 3038821.414 5515309.186 2392966.169 3620153.681 13489309.48 4126222.4 4703722.329 4029214.784 5007072.691 3144261.466 4197188.556 2318501.106 3943278.257 3254101.106 2364260.831 3353990.898 1647060.4 2281191.28 4517200.368 6170885.632 3993811.425 1867087.986 2275139.421 5154765.798 7931898.981 3479427.343 5243288.91 4695839.357 4036473.263 5191654.875 1976291.49 6280100.455 8197103.517 8200235.038 2514963.212 3247366.218 3866653.501 11088962 14076185.21 12734659.84 12693445.7 9814444.803 11619094.55 4395271.403 2688590.472 3216036.274 3666843.068 2521501.177 1849564.293 4494018.614 2955661.223 11342486.28 7657746.657 6568427.065 4438236.634 5056813.175 4110843.524 5705765.521 3744820.309 6077856.28 6294505.843 2081906.582 3456205.427 2242706.453 3652383.682 3713485.342 2351764.739 2222929.805 5101967.583 4945968.362 5684006.764 4092460.731 1696574.056 1991444.506 6233978.834 4744834.08 5432124.52 2716747.778 4764946.269 4794885.568 4047263.7 5085878.557 12109373.93 12128148.49 11507382.47 6764057.573 C00956;C01046;C01077;C02207;C03210;C05016;C06234;C17581;C19694 L-2-Aminoadipate;L-alpha-Aminoadipate;L-alpha-Aminoadipic acid;L-2-Aminoadipic acid;L-2-Aminohexanedioate;N-Methyl-L-glutamate;N-Methyl-L-glutamic acid;O-Acetyl-L-homoserine;O-Acetylhomoserine;beta-Alanopine;N-(D-1-Carboxyethyl)-beta-alanine;Alanopine;22-Iminodipropanoate;meso-N-(1-Carboxyethyl)-alanine;L-Glutamate methylester;4-Methyl-L-glutamate;3-Amino-23-dideoxy-scyllo-inosose;2-Deoxy-3-keto-scyllo-inosamine;D-Alanyl-(R)-lactate;D-Alanyl-D-lactate;(2R)-2-(D-Alanyloxy)propanoic acid;(R)-2-(R)-2-Aminopropanoyloxypropanoic acid M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=OYIFNHCXNCRBQI-UHFFFAOYSA-N;NA;NA;NA;InChIKey=FIOHTMQGSFVHEZ-UHFFFAOYNA-N;NA;NA;NA;NA 162.0759 46.1 3;3;3;3;3;3;3;3;3 162.0914_12.6 736952.5298 0 0 0 71098.72788 129129.2858 390177.6557 1735251.181 27735.02703 39884.08693 68241.43252 100196.5707 25597.96562 136854.3815 69895.02 1400231.122 35606.9424 23937.26823 156668.6361 35910.00235 184097.0719 24035.56274 264220.6108 77654.77653 78908.96478 101214.5321 64764.86393 85556.02029 95913.38271 156886.9104 2656453.515 2643738.862 920927.868 83106.30056 120109.4753 40653.37927 52406.06166 113983.2207 124503.4001 51711.42338 1494599.189 124912.22 120012.7805 105938.3568 0 0 0 0 0 184534.674 0 0 255678.2412 170826.7653 196119.7574 144852.2298 137062.8303 90154.31268 0 74864.69553 100085.5078 88711.87414 138261.6622 487929.122 241218.2286 158939.7763 118849.9328 114045.8143 663547.1128 104567.5935 123200.1516 86907.14872 141440.3479 207589.862 84003.30132 3468668.788 796145.9647 128984.2491 146695.5899 92565.39439 901961.0349 108361.1953 196640.7472 122943.8209 122660.6541 0 1632021.862 1927296.318 74804.08304 807677.1446 111012.8762 70378.21429 138017.3614 94233.62603 0 0 0 63753.01576 0 0 83687.80521 86426.55636 1081652.874 67854.42608 1388669.744 375177.2788 56500.00291 74245.36057 313191.0867 2348768.746 88074.87111 86920.71794 437055.0574 115472.2493 104990.2466 61089.5122 77506.56545 87783.50955 96373.14804 72530.00057 77846.90334 87194.60494 800476.0072 73466.01891 115522.1766 553637.0098 88739.02332 832958.7205 2566677.24 129739.5749 1092032.526 1319549.414 925190.4065 69437.12207 74295.52564 1269686.05 77533.66885 72078.75271 89893.652 60551.24816 116931.5535 68450.70091 0 0 77482.43392 0 78539.35334 0 37463.47336 0 55849.39562 15840.8475 2286095.683 12523.95637 0 1475689.442 112508.9431 101940.2273 0 1654357.779 69413.77367 1161119.049 0 59956.43307 0 40807.17346 100655.312 112414.1542 94971.81175 0 0 91516.80658 1623567.684 0 0 0 53842.55321 907884.2127 23023.25605 0 1040283.63 0 793042.7516 0 1799013.44 0 0 0 0 0 0 C00955;C09915 Indole-3-ethanol;Tryptophol;Boschniakine;(R)-67-Dihydro-7-methyl-5H-2-pyrindine-4-carbaldehyde M+H;M+H Multiple InChIKey=MBBOMCVGYCRMEA-UHFFFAOYSA-N;InChIKey=OPRAONAUWNNOOV-UHFFFAOYNA-N 162.0914 12.6 3;3 162.0991_56.7 6183344.664 4221274.434 4689645.517 3714314.658 0 0 401159.4749 0 0 5880297.666 0 11836591.61 0 0 0 0 0 0 0 0 10343574.1 0 0 0 0 0 0 0 0 0 0 0 772752.4585 0 9010445.211 0 0 0 0 0 0 0 0 0 0 0 6003894.277 2417720.93 6956571.21 8707195.919 13919318.46 10152626.32 5464249.918 2058046.92 4331276.681 5289479.432 0 0 4227863.429 0 136898.1596 0 0 0 0 0 1373475.301 0 0 3769679.464 0 0 2529906.862 1055190.097 0 0 4863481.243 0 731465.68 2083518.709 0 0 735346.467 0 0 0 0 0 0 0 2185436.643 0 894973.3369 0 8941601.563 9040158.85 6242636.673 7047091.076 10227761.23 8809905.084 1123537.267 712696.9358 1444352.298 1891976.593 418169.6657 493356.9903 1420721.857 0 864940.821 1615044.427 0 0 1265667.867 0 901200.1017 556664.3564 0 384880.6925 0 0 5260185.729 2434862.846 904551.6307 452455.4519 0 4317822.897 0 0 475939.0412 0 0 579293.1109 2669805.965 2335561.507 478093.5048 550612.9139 421041.4362 1241864.509 0 474440.0076 421872.1136 891729.9554 11694879.93 10148968.51 11644790.93 10509335.46 10827788.39 7686572.947 1686177.369 2096314.496 109375.6601 151938.6941 1537912.723 647455.1343 0 144565.5412 0 0 0 1069579.286 0 0 0 0 0 1246709.843 631347.5936 775119.1865 888497.2969 0 0 0 3812103.008 0 123151.7499 0 0 0 0 0 0 0 92702.66919 854365.0001 0 1844838.998 1373247.578 6782408.307 7729615.895 7505265.358 5578902.093 C01441 Neamine;Neomycin A M+2H Unique NA 162.0991 56.7 4 162.1125_62.8 1997346584 2263240337 2034095088 2029134073 131675624.4 123206993 50913823.6 43804806.79 212244780.3 54404335.97 58145404.54 68458672.54 65911144.43 82276271.66 85756808.36 51811139.31 58803987.02 33723386.68 83474520.79 59237373.01 79502607.74 41294738.02 84846073.77 73208139.81 123632414 127743194.9 137670393.8 172504245 47056997.19 48224701.88 45098670.85 66957238.55 62915428.12 105721716.1 95535601.93 81720759.86 160029798.3 58773537.64 93641459.81 106772265 42735538.17 43837492.29 68671947.08 74608194.1 128415836.5 116618630.1 2262269498 2311341479 2498192639 2986322672 2028828592 2085402292 245688286.5 254852660 105577068.9 103233996.8 138053576.8 74605124.97 95102446.83 119868845.6 147874839.4 94801476.43 148840816 67879438.73 38873708.84 62978263.88 126901094.7 94113815.92 245828792.9 69531712.67 80973771.61 51864311.78 235562063.8 280704847.2 111561930.6 267186963.7 141540425.9 105679145.8 137672183.7 117333120.5 100413970 59705094.95 70268428.57 74959916.39 104081607.5 153460738.8 21281490.27 73874984.11 63364222.72 53994767.69 103432432.4 95690312.39 163306075.5 162109022.9 2231441618 2391558931 2537956411 2285866713 2379993725 2474208992 245981566.5 249882198 179738897.2 288379844.7 95143874.62 115635444.4 127597143.6 102955197.9 149826073.7 371924489.1 127895307.6 56676290.73 84692479.49 60434915.19 118810171.8 73329081.29 89580682.74 94908127.97 138927239.7 113231245.2 249467036.4 252636568.9 85710107.09 82547565.96 43503589.21 87741955.08 68314759.13 127944073.6 79664134.02 63417236.88 63661156.28 93327410.07 109191497.6 99426569.48 55266878.12 67291622.98 56302365.9 62159649.91 76543686.36 62471383.36 142603740.5 159018934.8 2398257959 2528820163 2382028293 2117117072 2197606648 2250331853 235909586.6 240847236.3 67304148.65 118398410.9 289502169.9 91701495.89 108192087.8 35221778.49 58302049.23 35484575.59 29646766.83 109318000.2 47215204.23 31790240.47 34473748.33 36870275.83 21084896.8 176775312.7 86007764.95 200947596.2 225972986.1 20446153.75 25428205.03 43867657.57 136232413.8 48755264.53 57225818.95 34755883.3 21244442.81 126530790.2 39999411.47 70747780.51 67275833.58 90488321.83 36638864.73 279893615.1 20060643.54 142126215.8 152308269 2377527655 2376668003 2413382972 1414422534 C00318;C15025 L-Carnitine;L-gamma-Trimethyl-beta-hydroxybutyrobetaine;Vitamin BT;3-Carboxy-2-hydroxy-NNN-trimethyl-1-propanaminium hydroxide inner salt;Levocarnitine;(R)-Carnitine;(S)-Carnitine;D-Carnitine M+H;M+H Multiple NA;InChIKey=PHIQHXFUZVPYII-ZCFIWIBFSA-N 162.1125 62.8 2;2 162.1275_23.4 3311321.905 4055975.336 4698245.074 8948233.715 861870.5338 1258432.862 605604.8302 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 823655.0099 0 1285160.049 1192634.313 0 0 0 0 0 0 2188251.38 0 4141533.831 0 0 0 0 0 0 0 0 0 904974.389 955724.713 7839830.492 7051091.549 7333039.296 4389435.551 5499656.172 4149527.693 314721.344 325536.0583 328632.2991 336256.9471 972092.3993 306620.4874 4194214.113 289475.0316 337737.9735 0 337951.6477 603761.1805 304778.3215 328417.7397 375529.1066 359151.4265 481938.177 350425.6568 333232.2261 339119.5094 332366.9073 357414.4159 987079.3379 325809.0373 343685.4467 352873.2626 317906.4535 361355.7942 358784.976 323497.0359 347181.4195 369451.6939 359540.5367 358811.5304 342423.5825 348322.1958 363574.3242 345901.8524 356995.9188 328152.1959 352485.9227 337210.4264 8048556.343 8632385.217 11778981.31 7622307.472 7818370.268 9379817.672 344219.7741 334877.1982 341266.3294 407705.0651 354768.1185 360367.5008 356017.4889 332997.0778 322133.6861 0 399658.5758 343902.432 352749.6527 310379.9009 369645.8214 326433.2118 334759.8341 368912.7875 0 350081.4225 385251.3128 337399.5429 337119.246 375038.3412 324475.7228 358022.1857 331025.492 350157.1518 349713.5942 337110.7223 372642.54 351435.0436 358129.7149 362779.3658 365634.1328 364803.077 336432.7643 364182.1619 331437.5777 347672.1801 287423.745 347811.1811 7168982.567 8651173.142 7981558.493 7993120.529 4910334.143 6458824.04 376005.4541 442425.3046 165686.3138 177101.4928 180607.9254 174682.3884 173207.3483 180783.6325 172711.2247 184534.8344 204899.5111 182425.0644 177646.6024 184984.5417 170427.8355 164207.9009 158379.5328 166292.4551 180602.7859 132474.7825 170050.0814 149656.4948 0 0 157483.9727 0 0 137824.8547 92973.77248 0 157940.7469 0 0 147480.7142 135418.1172 0 187135.749 173839.8296 159409.6839 7497705.229 7714279.478 4685831.875 4026239.338 - - - - - 162.1275 23.4 4 162.1318_86.8 1617452.318 2424850.505 751265.5759 794144.8574 1838039.015 1640869.927 0 134962.7713 384817.0431 925232.7561 394087.9918 1556339.302 510822.8184 361627.3337 160239.061 3202822.807 951667.3946 265477.7338 404679.7575 0 1421149.912 54407.07409 204084.4186 337813.8128 1487841.189 1653752.328 830774.9332 656791.1181 355960.075 1734839.79 289378.5884 755708.7777 104188.0679 1006722.507 43937.8527 2819761.479 286352.132 143603.809 0 130588.3274 1531206.628 1751470.883 716306.0674 245900.5865 1878153.702 1363019.269 979277.9872 748249.3778 2440297.465 1830181.732 919896.6207 1011136.097 359021.9654 398938.4813 268306.4346 575507.7208 366189.4167 429482.1418 0 498439.8335 310149.3792 0 1359261.074 355283.6511 640286.8229 409216.9438 571439.6475 2570301.732 3709953.34 416408.1092 363761.1903 379782.0257 412463.0803 392565.2259 515558.6729 1132115.418 465172.6399 412003.5651 888179.3398 504235.8985 462910.8592 331518.174 1255789.189 3828828.601 567146.5146 1733742.173 949571.8111 918114.0422 390771.4615 1018370.664 406383.7893 417479.7145 1220022.627 1248670.508 945447.8084 1030221.187 1698532.443 1555806.352 667799.453 704813.1452 215942.6994 203572.0063 434924.3559 586639.1241 1200379.602 243794.0655 512968.778 0 199187.0247 3659203.977 857463.4203 353007.9875 879960.6329 518107.6654 901987.9582 955246.4236 260942.8144 347306.7528 1751699.526 1021740.914 202589.0839 199002.1044 1289884.34 324111.5847 811446.2438 2714945.512 268571.0133 773077.6548 592678.431 3150853.839 1967620.514 1186448.94 614552.6044 334551.5203 1745910.572 456448.1291 150550.1441 266319.7274 511110.092 582131.8106 1164504.118 1063450.87 744650.6651 636416.3465 2235850.711 1291087.307 665502.2385 0 309965.5559 316877.9642 542007.5516 375809.1559 377257.3421 294391.4295 513064.1141 700089.5712 0 625318.1682 409020.4878 571062.4285 849944.829 2561024.061 801735.0096 1259074.542 0 481401.0795 388781.4474 303227.8151 303177.4961 668594.3544 3724062.705 525031.4745 403218.259 0 770882.8749 2097111.049 451706.6771 0 0 840872.9189 3172025.313 665929.6866 383360.6946 0 1336635.752 853530.6507 873693.2905 0 609985.8892 1217064.63 2169712.939 C02728 N6-Methyl-L-lysine M_[+2] Unique InChIKey=PQNASZJZHFPQLE-LURJTMIESA-N 162.1318 86.8 2 162.1489_161.1 3206109.96 1631393.851 2292361.426 1586177.552 1862528.902 1687968.286 2180258.19 1179781.686 1542661.668 2041062.115 2378087.667 2360611.924 2103532.111 2955194.183 2738384.351 2079480.035 1668992.726 1940063.428 2337735.932 2895159.622 1882162.524 2897037.421 3058285.144 2942189.378 3120864.649 1840667.759 1948464.32 1975113.068 2055030.295 2512631.131 1869324.505 2512307.651 2405269.324 2016489.493 2329108.2 2112334.452 1935492.065 1833635.349 1215410.41 1458700.184 1876419.113 1761612.221 1220652.704 1378193.275 1397746.911 1613426.833 1253822.779 1023968.276 891215.5592 2088311.429 2288014.549 2172416.757 2902029.823 2848208.984 2819356.262 2866708.822 2676778.207 1838397.626 2472735.522 2917860.899 2466427.585 2168451.487 2410148.25 1895000.351 2948442.464 2311430.397 2561312.721 2373187.431 2151091.259 2311608.937 2316820.547 2087244.121 3206331.564 2269972.13 2588640.227 1941409.057 2491853.119 2587523.243 1909098.65 1739743.959 1801842.581 1500785.062 0 2387282.042 1712493.427 1694560.444 1336245.306 2058000.872 0 2359903.138 2438024.41 2199056.66 2446231.86 2258055.171 1726608.204 1593715.107 2175481.209 3860500.184 3241274.415 3105505.484 2568564.431 3206482.702 1789229.048 2343192.1 1337209.081 1877702.97 1765537.677 2199625.504 1848965.307 2972591.073 1713643.346 2844606.371 2054762.261 1296088.261 2337063.754 1582794.639 1586119.445 1228468.579 1894837.995 366319.7053 1473609.539 1831274.237 2044302.142 2293766.575 1702177.446 1400035.003 2337094.184 1398601.617 1756637.407 1800696.529 1500421.004 2085017.487 819087.7841 2053682.183 2156057.219 2182088.166 2326946.667 1624266.79 755271.0989 2319665.526 2214627.839 2545852.362 1854189.438 2809883.029 3046141.898 2539541.852 1703707.14 2474752.867 2934679.875 2032166.365 2134826.704 2783339.855 1897354.822 3066294.014 2038890.156 1782633.77 2401837.817 2102156.507 1412006.178 3510930.167 1933570.343 2298613.873 4027741.877 2604501.908 2525669.961 2423187.755 1942197.748 3788810.911 2109138.67 2351616.244 1376144.676 805177.0646 1102740.681 1248921.269 1243253.758 1756504.417 1195088.575 1130993.506 1113630.533 1387374.424 1047429.966 1300855.485 1136344.551 0 1308203.864 1157136.66 1183264.409 1180212.4 0 0 0 - - - - - 162.1489 161.1 4 162.1495_103.6 5988498.387 7641087.308 8159298.399 8907008.614 1589059.552 998732.086 6755189.332 4317872.706 4892524.893 1316405.185 0 1190097.411 3816529.084 3332167.628 4032838.421 2933550.937 2692100.409 4183021.837 2018247.015 2984033.214 3287712.095 3277636.988 3490319.294 0 2094148.007 0 4827971.545 909412.4962 724523.0005 3616055.33 1794636.845 0 3735359.397 0 2966009.651 2052876.243 5333923.626 2180588.33 2836897.133 2406597.631 3416883.612 424619.616 2352984.956 1929972.897 2295238.138 2455285.897 8192579.984 8485723.804 8707602.067 12094673.97 7621755.453 8144543.46 0 0 4167280.442 5098416.914 3540901.086 4591733.849 3637073.384 4509247.054 2360817.735 0 3072745.262 3787694.882 3940810.375 4534423.489 5019122.969 3934558.554 3004677.497 3484337.281 3861688.588 2904932.76 0 0 3761073.638 3185728.17 0 3209918.151 3731770.609 3110799.116 0 3095775.025 0 2477516.382 4447111.645 0 3210449.658 3606640.401 3398074.422 2502671.573 4038598.437 3612106.185 0 2789483.314 6621848.154 7627951.157 10993191.92 10512250.8 10300400.98 10837277.04 687546.4883 786599.9185 2010291.125 912572.1989 1768547.635 1309721.625 2875823.007 2889145.661 2572826.632 1345688.914 2680926.039 4244859.389 2055169.004 1895627.931 2233573.734 3094003.696 2447633.748 3093995.388 3367955.343 3087314.676 960176.2708 689034.5098 1704973.794 2128757.451 2266676.058 1765506.668 2079477.047 2830638.354 2532075.89 989180.3819 2130019.623 2871646.947 2029094.166 3251640.741 1806840.495 1881428.034 2837821.535 2181031.437 2418542.866 1826191.852 2510818.044 2999396.483 9624073.98 10878499.48 10282357.64 10376945.29 8614155.364 10039461.68 1372331.856 1532330.779 2959606.903 4124309.415 1588950.956 2804637.443 3353758.132 2560414.49 2827281.049 2976101.62 2356074.189 2809922.83 2618344.431 2499562.765 2752554.974 2442622.473 2084489.63 2241287.681 3150784.53 2016452.76 1370870.267 1319700.698 1124523.726 1552245.173 1270087.05 1292381.794 1381793.252 1166716.677 1313254.301 1078783.414 1636358.127 1164441.823 1105093.272 1404674.083 1496101.959 0 1102593.472 1157858.114 1243813.334 10388111.91 10256613.84 9924453.016 6239230.928 - - - - - 162.1495 103.6 4 162.5072_191 191823.2165 729930.8518 192228.2954 249419.4249 4360213.033 4070570.637 197664.6668 816709.9893 1237873.905 1714412.109 1997782.15 1125734.262 1011188.733 1728395.469 591988.4776 1608048.467 965134.267 438978.6711 699759.2824 690238.5126 1439575.79 2235867.374 1693854.796 749109.0391 3347850.76 3298844.701 417807.3716 924083.3215 1079407.738 751820.4145 753700.2284 850388.3216 940293.3771 641432.6938 907584.0502 962758.4526 811758.6513 856851.7184 342463.7536 890800.6929 557602.7607 1107111.953 1213260.319 1148898.231 2556479.911 2639897.336 64244.05243 102119.1085 67193.78761 559727.6613 4193911.539 3880246.227 802589.4803 1145148.243 1555827.243 695755.879 769292.287 979709.1465 743735.6839 679327.1491 1354001.606 916156.8504 2943768.573 285742.8867 1158174.445 1305485.15 731185.6593 896754.9136 451247.2623 577317.8002 495500.947 860614.2709 285116.9274 274431.9653 641361.8929 1089110.663 416255.213 0 866569.4953 621404.0818 559152.5637 693108.6676 1410350.764 703945.0133 584794.0697 325320.8993 1001085.478 464712.397 758656.9852 1603368.116 488602.1781 683649.1922 2459087 2233349.955 1927725.598 1924730.765 610553.3186 582546.1447 233975.0873 523503.2882 538145.492 393196.2381 1336593.709 566935.3529 754948.777 843859.8477 877755.6027 667012.3253 1618795.38 1081063.791 1095955.681 658418.067 2925214.325 1138742.422 715520.1289 387911.8246 418934.3834 1681208.392 988730.6979 942836.7551 437965.3885 343764.4763 1158548.418 743551.2826 1937611.607 1587568.972 788325.2579 1406070.297 2551016.094 1472407.116 2082721.287 561394.0164 1081982.925 285262.0026 2739767.719 877287.5926 573508.6036 1126078.406 1876846.28 1799022.708 2462429.494 2137629.25 570561.2253 269005.8875 559044.316 333205.7177 592962.3104 553189.443 305419.7365 0 1567968.104 1961946.611 0 703697.716 1208539.052 1432163.179 911022.5983 1100281.486 308342.3663 623675.2165 1871628.571 2075715.366 1446836.46 864472.4179 1297908.335 1568214.361 701113.4508 232213.2066 365745.9832 1250123.052 1446993.95 825332.8506 284817.2013 1264077.607 1873491.723 3001598.169 1726345.62 925162.323 2263182.211 1873858.245 1852045.424 890978.4362 1183840.826 1468357.209 1490191.983 1683904.493 1418442.472 0 0 518178.973 374386.4489 - - - - - 162.5072 191 4 162.5258_191.1 0 0 0 0 6764775.111 6307408.72 142767.2826 1097091.727 2275157.969 4056083.6 4028860.24 2258308.94 1918109.842 3038694.989 760430.4653 4047828.371 1651626.921 616176.2433 1497038.126 1153394.729 2951264.599 5656169.682 2310319.749 1464367.08 5970768.383 6136048.319 1183070.531 2030548.025 2494927.731 1962495.483 1789434.904 1811977.49 2634638.03 1440606.852 2696390.182 2573426.587 2090392.42 2156580.729 1144515.717 2541683.996 1588414.185 3399727.078 3714413.038 3147581.526 6082698.71 5480385.47 0 0 0 0 0 2259471.213 1407911.839 1445748.868 2987795.825 1804438.92 1812513.796 1957429.158 1902902.42 2325094.509 3010291.554 2118339.999 5447339.19 1832106.515 2494924.279 1842077.916 1754340.124 2422066.452 1149179.81 1629070.142 1499800.92 2591606.959 1292065.142 1344821.445 2179109.617 4085271.412 1780199.458 756728.3652 1415004.706 2101435.939 1373204.78 1417746.025 3870395.299 3658104.007 2573894.447 2211475.875 2345216.059 1873083.898 2336882.33 6396488.342 1986082.471 3127310.136 8326077.439 7901638.744 1135707.22 1268399.754 0 0 0 0 589243.2111 694802.4303 3368222.125 300697.3143 1832154.213 1582116.042 1371994.735 1364258.146 2714940.475 1968230.944 2484086.183 799300.3218 6330902.811 3114517.98 754685.6213 1026326.573 888737.5685 3386483.591 2950697.817 2873743.404 539146.1243 396885.068 2776996.31 1377500.8 2128389.342 4737416.913 2009904.762 3128016.363 5837385.968 2921856.224 6062053.83 1592241.539 2102667.537 983373.5843 5155817.33 1873562.83 1487326.378 2494316.919 4117450.007 4271750.319 6121398.201 5170850.613 0 0 0 0 0 0 69177.16154 106066.8436 2829940.581 243987.0814 237387.5878 520920.7136 2861904.655 3822862.349 2006605.024 2795198.972 864107.1855 1921069.155 4774094.399 5582167.738 4077913.637 2884945.254 2177844.664 3706607.104 1590818.787 89637.2991 115550.2362 4152604.736 3804004.417 3126873.681 686680.6973 3735451.786 5844201.285 5074880.049 5139626.73 2270615.359 4478860.262 4049046.189 3565604.115 2900505.574 2252872.283 2435269.024 3375249.35 3289973.164 3058058.166 0 0 0 0 C14434 EPN;O-Ethyl O-p-nitrophenyl phenylphosphonothioate M+2H Unique NA 162.5258 191.1 4 162.9042_108.6 399973.8244 1198646.831 1255662.675 570778.2995 703765.8946 639146.4111 908609.3444 996653.6951 1101638.905 954638.4503 2056638.137 1338984.137 467307.237 1791061.956 0 1207753.748 1365452.953 1258064.267 1022613.495 0 281363.3136 495955.8921 0 982124.138 512871.9676 753024.7573 0 1196450.614 339812.7212 179297.262 1182863.286 461571.8245 604640.0173 2904886.692 1733611.883 1844920.802 1331201.212 1023552.391 658973.5287 0 1820621.39 739111.1787 0 0 520470.0992 231861.2481 582557.8385 2154616.265 516123.1748 0 0 0 834959.6441 1554549.346 2303309.342 765519.6534 609276.584 716440.3007 2374239.117 0 0 657759.5734 820611.712 1641714.101 250475.2663 1000846.793 632381.3548 1158285.585 945621.0017 314508.2795 0 683953.1091 0 0 1275260.827 1351823.651 0 0 0 243273.3925 345039.6841 577555.8242 0 1069524.472 1597195.879 876164.5287 508491.3701 0 0 79602.56549 105934.3286 0 2143557.769 1048825.57 0 0 0 0 0 381659.1971 0 0 1403519.417 676250.768 857200.7818 944785.7043 599380.1247 392714.1987 2251976.212 1073924.789 0 0 105991.4654 759262.4174 0 186170.3989 1046245.618 0 0 0 0 0 981576.3225 412060.2461 322175.2429 375901.8114 0 1483638.006 593954.6354 2274195 0 1037277.644 477169.8127 679250.7662 863033.2906 0 0 421069.2718 1344049.626 564464.916 1573813.65 724916.379 0 0 0 724593.9531 0 0 0 0 753922.9068 406929.0177 0 1112823.151 858905.3249 704612.4291 1124610.479 0 0 197700.6619 759080.1694 589697.892 3506670.849 1109039.924 698481.7397 0 0 0 0 2144509.621 0 0 0 0 127345.1717 664700.5059 0 0 121879.7364 0 550287.7189 0 0 0 1044613.315 0 2386566.202 0 0 0 0 - - - - - 162.9042 108.6 4 162.907_92.7 0 0 0 0 0 0 0 0 0 273829.0728 174769.3999 594415.1778 416569.6328 169192.3958 0 573153.3428 542866.0493 252371.9197 528254.4626 415644.3849 276556.4122 635990.8669 199870.7895 433559.6772 237437.7411 449175.8453 851772.04 647891.5066 879473.1859 366064.2111 601434.8757 670212.2038 880097.9564 558146.3259 563553.9924 171300.0682 324381.6615 239960.0198 461902.914 601029.7028 614644.1312 455996.0497 540520.6858 679759.7477 439491.9035 545995.778 0 0 232766.8089 263867.5851 157941.8468 0 155165.8443 295469.1361 764642.7024 442188.3958 443832.4307 345054.1055 479429.5545 283289.2092 688218.6494 754670.8455 540649.3468 654022.426 681840.3581 408720.4624 0 471187.4792 908945.4646 470399.7975 558028.0841 652664.2133 622643.9648 684266.8779 594171.611 404630.2341 637940.6537 824280.821 499621.5996 762431.1061 576640.6827 848930.5802 703006.7974 659663.1473 753565.7897 0 727564.8707 592671.972 770799.7598 209370.1844 677312.1165 672302.0602 267650.4616 326904.0193 229389.9937 354941.3293 383744.7915 264129.6224 324639.2529 572184.1823 626061.2434 561636.2363 634557.911 693592.4389 0 635046.2739 768769.5185 269862.1096 532035.9737 583226.6535 996467.5787 470032.3687 490414.5883 626407.1029 600837.3751 827011.4195 389653.9158 566441.2961 603311.1567 602386.4253 546862.1022 639220.8526 467971.0765 629452.0535 825985.3952 632429.9889 574673.7548 516868.2222 0 432305.1769 426779.127 741260.5893 607459.9307 613059.5432 671306.8363 568314.2527 390504.6995 353523.5322 604757.3734 252543.7126 164928.399 208994.295 608366.9455 492731.8088 0 421027.5367 591485.16 363274.2981 407899.1659 446225.423 559710.8928 618057.2625 346295.8836 479341.7678 761777.7854 549235.9731 469878.6432 67850.51648 742254.6748 660586.5151 402192.2516 839255.8624 282817.9395 257121.3295 61150.459 450581.9382 496019.456 509458.8834 284960.9019 723998.1731 798235.9808 649418.0309 267305.5661 662969.6569 456634.3436 323158.3173 522963.7361 590389.8617 1127065.355 566453.1323 501524.6426 895639.476 410141.9879 568227.9344 785655.4026 323278.8374 408440.0717 320903.4434 523168.0464 344851.077 147958.8015 - - - - - 162.907 92.7 4 162.9071_14.8 0 0 0 0 0 0 360500.5512 0 0 401190.2705 375513.4797 441046.117 550368.7423 462935.3445 558319.6347 602500.9448 543629.6341 668565.7158 669149.6145 695490.2313 666949.7353 678330.5296 660220.8191 741600.7941 689855.0859 775991.542 729979.4131 775305.9908 616369.6787 522402.087 712306.6209 736390.7656 658010.4796 878364.5123 856834.5555 648705.1139 822278.0523 944044.6664 970412.3727 836501.0949 972737.239 977130.0239 1014921.439 1039098.385 1066087.808 993514.0549 861218.2212 771562.012 736599.1668 621870.6088 594057.3179 617314.816 801748.5298 767948.8071 543823.2395 663411.6637 789604.4364 828617.9878 985016.7216 810701.2934 860385.6987 958316.4256 1011803.874 1064972.437 894230.09 546255.6152 652213.8847 844531.2088 964026.9868 844459.6562 568864.1765 969423.2127 736252.2353 778046.4127 696319.6669 984432.0995 494470.9542 788686.2466 827873.9233 475000.3684 748335.5297 638507.628 695803.0818 891782.8248 692305.2752 937499.9887 778414.1022 884447.6468 777916.9563 709709.5204 899826.0843 686380.4697 802084.7858 758949.3068 679878.6937 615771.6782 616514.9155 564853.6822 497157.4553 474366.1653 431788.6091 987315.6509 786332.5034 568566.6008 869284.772 918775.3954 972136.7516 649078.5482 893494.8769 714432.2684 799680.1533 721929.7018 862861.7859 927300.3856 895378.0587 785937.7159 922568.9858 840188.4784 890839.2628 640187.0056 988972.9517 795556.3128 621776.1932 971317.4288 836580.9373 880128.5716 870132.8341 748293.2389 737739.3535 935181.0099 654655.489 837998.7438 852365.8833 768105.2193 635722.8311 893225.1306 731763.5915 666459.787 726997.402 708453.9854 612019.95 855142.5051 644069.8391 499589.7094 498529.8839 671672.1512 590336.4672 600957.0469 697453.7195 718321.4303 737525.349 727743.8731 747364.4878 772214.474 770122.0183 752029.1982 823946.2474 802965.9308 697383.0009 779663.3228 817864.9883 848785.3537 844334.7033 749389.2169 736376.7151 752380.6154 737280.5537 902019.8982 691573.7366 617506.8407 881471.2373 847719.9502 857210.1198 796313.7547 780056.3553 637522.1199 802325.3831 812825.7412 1537213.637 680553.0525 870949.3916 686687.0785 785943.6821 731080.433 778327.2845 639015.6432 758240.4707 731402.7468 623683.026 605701.1797 605006.7771 - - - - - 162.9071 14.8 4 162.9071_239.4 0 0 0 0 0 0 0 0 0 0 328967.6957 327557.3479 594182.0955 0 0 457247.5285 401367.749 453189.3278 328944.2899 605071.7808 835089.1012 941885.0363 378698.1588 560035.6752 486933.2488 455627.1289 551840.4544 481529.1161 560124.8972 330461.4641 632837.2275 412099.5954 559692.7907 624097.4724 764632.1271 554931.2165 1121341.289 702792.0778 379062.6487 1147526.946 884270.4289 583835.144 946720.6287 1140873.705 769003.6051 585515.5584 326860.5761 0 327178.6545 263369.8373 347942.9679 113236.8952 549945.6017 672538.9631 670443.1748 660341.014 600995.9454 776616.253 479978.9107 793327.4518 862498.9309 741310.8071 715394.9711 297515.0384 674642.0136 721860.0465 453692.702 833326.8483 795046.8868 490236.5682 733998.6163 663262.5582 728213.1984 792292.8005 784317.1856 594440.7332 552140.925 599226.5293 1032815.049 976113.8516 981603.8686 797370.7939 471448.3774 579692.4669 887983.5198 719995.3674 888897.2767 997346.844 969603.9215 744205.0113 659470.8304 666117.0338 774105.2372 615659.2011 461578.1801 304086.0566 356887.0199 437363.8138 334563.8872 239546.4102 870741.1866 882826.6007 528332.2799 766540.7752 714116.8054 563017.7853 716266.8629 674841.0794 512847.5203 532517.172 463751.1264 598307.0093 768307.4091 795796.7308 996907.3394 963651.169 936869.7475 745833.7603 752239.9452 840501.4723 999030.8618 1106980.74 876411.3333 838450.966 635492.8715 465744.6446 932897.8487 596225.8719 486035.2894 449949.6555 785208.6814 747613.2166 568594.4358 926215.6273 557785.5571 962348.9889 1009054.016 786556.0959 832394.5462 587167.5992 596788.9864 354860.2309 515716.1633 499156.642 317046.7863 263188.8819 329526.6401 300275.4804 913755.0653 937421.4307 398603.6532 1102615.549 1021687.68 724585.9332 599523.081 714324.3684 535854.1361 384266.1867 842331.3284 822830.4723 691189.4259 346783.8213 466696.725 595381.2181 388372.2065 556762.3295 878457.3831 1185850.813 1211187.863 690651.2824 675414.255 855379.441 1289989.542 691611.0795 685835.6201 516500.6347 507139.6263 930461.9063 627258.8765 694861.5955 465785.9632 799081.4687 472872.6806 672395.972 551798.0679 710143.9245 782590.4326 194774.7162 282951.5914 298587.6215 772206.1552 - - - - - 162.9071 239.4 4 162.9509_68.5 2038156.06 0 1176211.876 1441497.796 1039425.473 1606292.033 1866715.738 1425371.254 1294639.557 1812206.087 1956644.029 1604666.009 954382.8218 1479860.724 1165696.055 471742.297 1566446.692 1859551.069 1512853.663 2283372.546 2415601.973 1542246.068 1797455.648 2092790.401 1160767.169 1807551.809 1384480.998 1967418.242 2289395.539 2205422.308 2336002.467 1042381.291 1175231.108 1586954.526 0 58523.85193 716197.3049 2048786.122 727734.4367 1766948.414 2117085.625 1969652.944 1891754.24 2270482.196 1587076.694 1909239.586 1134064.262 932536.0046 0 0 431064.8146 1768737.546 1004060.622 1103242.389 1590538.307 934310.3505 834554.9948 2097035.996 2210636.357 854489.5634 2218707.673 0 2636444.879 1104749.059 1612221.994 1395740.982 428248.487 1564067.445 1559689.56 1091515.809 1851625.106 1780385.612 640263.2858 279479.2896 1270253.741 1043761.463 1725762.742 893241.3297 359696.2817 0 2297398.003 1625851.267 2412438.879 932656.1033 1645112.833 1356833.642 509668.4523 2044460.307 1338151.299 1686351.967 1593851.89 925167.1 1455379.663 1192837.083 3177415.683 729064.4794 0 0 977940.2317 1416691.386 811058.4926 756533.4317 2679897.679 1417168.854 1993818.47 1886143.358 1688671.009 1006116.637 1828985.203 1388306.928 0 727359.9613 2326866.357 1572844.294 1350691.832 1746069.731 1657977.213 598537.3576 655192.0961 1728548.736 740914.0654 749823.2374 630012.9925 1351956.481 1176691.425 578132.3222 1123581.672 1600595.282 2236257.059 1645077.032 562664.3778 1873520.836 1740559.007 2002760.308 715617.5792 1200604.506 674036.2023 1117168.216 1562189.036 1994592.982 1708550.342 1119398.028 750575.1577 3729319.257 0 0 2094946.558 923757.6068 639338.9149 298277.9413 2184310.92 2084026.759 1175980.406 1591396.231 1270588.14 1698483.982 1948267.599 4235953.374 2019450.902 359943.4622 1710879.332 1341044.565 1580696.252 2518229.01 298568.4732 1355239.394 1385079.046 872602.6627 751387.3457 1807443.806 1512608.298 1211231.823 999140.3743 1754019.17 1297317.078 1482780.875 1585891.02 908634.2672 2522065.819 871205.6635 1491801.633 1067775.212 1798734.433 585396.5576 928434.0264 1136508.201 1394000.399 1400725.124 2115954.855 0 2399988.784 C19367 2-Chloro-111-trifluoroethane M+2Na-H Unique NA 162.9509 68.5 4 162.9841_133.6 447140.5915 0 0 0 420075.1691 86391.68788 132640.4372 0 0 204732.2517 252636.0666 321296.6476 406645.414 462704.2185 349039.4028 1082937.531 959964.7703 163780.0434 0 0 508779.1458 225546.5766 425418.954 244712.8396 503960.5198 344318.5755 454550.2476 605123.6499 574084.2619 808741.9232 483921.7085 0 806237.3583 474863.3539 362978.2716 293758.6587 0 423223.4484 0 317628.1757 389826.321 1141556.167 955751.7835 828117.2821 972999.7648 733499.7918 0 0 1395571.487 0 0 0 192393.5103 289666.1943 401229.6329 727505.5503 783184.0014 436882.1296 529979.9578 618623.1587 471809.6692 754350.9056 961639.8526 222497.9376 227194.2172 347169.7442 458596.4159 436246.5793 525699.9855 0 369340.7673 414625.3961 485916.5279 373303.3109 151399.4808 823765.882 852352.4739 935886.0913 1112791.764 735686.6135 899556.9219 1024898.47 971067.5276 907913.5642 371236.5598 431846.474 688174.671 415060.1855 469420.407 280273.4041 364584.6522 384674.3696 535458.0265 392285.7247 133057.4688 0 61998.97942 238889.3562 0 0 238007.7424 114367.1863 346203.1713 606401.6491 314728.8886 226545.9053 0 274313.845 418506.6488 531001.8095 223121.2735 517891.5962 1049852.898 418243.3475 940509.8112 524163.8596 426478.3716 412080.793 339443.9033 432409.6803 297470.6505 191359.1763 585146.9216 0 185427.0105 768947.3802 856956.5434 597349.6366 1233335.544 557200.9799 1037735.893 668682.3617 880740.061 661725.7891 1136515.042 278538.666 332978.9637 899181.7839 364191.145 620677.1766 453206.5446 518510.7658 247872.9721 304324.7139 141764.0693 44057.44696 0 0 154506.0611 205375.5676 253381.2612 178123.4318 410155.662 378770.4775 550738.6604 932263.9975 553580.1753 854283.8691 1233161.527 565043.1523 429258.9851 668361.6431 404751.7975 0 0 509034.9004 652263.4713 248892.6721 205184.8926 613849.2949 575818.2243 533587.3865 596866.2223 661471.3559 418753.9483 1098247.161 369280.9698 587258.0254 248653.187 467188.2218 515712.0389 498873.9917 1258931.805 779489.7347 707560.9934 292738.8051 473626.9287 0 41077.75416 0 393773.409 - - - - - 162.9841 133.6 4 162.9845_285.7 1519575.38 0 0 0 770757.4461 595776.595 514002.3809 0 0 272228.2658 308048.7716 666810.6948 881781.1279 416709.8135 792061.4534 911946.9211 1277225.732 557477.6013 0 0 551489.7757 612218.026 1008028.048 669297.1266 401856.6272 604686.971 494804.956 1142544.538 664559.9312 873647.133 1283947.041 0 658749.6511 674225.7693 702058.7122 492538.0398 0 647620.287 0 617346.06 399975.7832 380921.8776 979345.1108 828868.3232 621560.2838 546915.4296 0 0 0 0 0 0 568544.4689 362693.0174 642604.8741 1225965.389 1067757.624 1068483.813 1072013.678 420732.5906 1098212.712 133590.2379 564005.7017 1362894.61 513732.5554 859352.0921 590906.4311 674299.1404 327567.2065 591472.7204 252968.4554 568820.6277 499271.3909 647213.1553 595012.0722 502089.556 797300.7131 663128.2501 770264.0605 1324012.281 930009.0688 967689.1329 641452.6313 1078316.86 785507.4737 675873.6422 704622.6173 686461.8565 530370.2168 515868.6894 733288.1065 495384.8139 540615.1731 869052.6655 0 0 0 0 0 0 599500.5347 923175.4384 0 603720.2943 726812.1973 836675.878 365509.1089 942621.7536 709085.0645 895758.9729 972305.6319 912512.2127 1233025.052 1048955.666 587773.5329 1450464.478 931854.3927 832204.5215 807673.8198 386334.0765 525277.917 658144.6652 546422.3215 0 394959.0629 479432.3557 426395.7586 814267.0279 929483.2245 879133.0518 509995.4931 638054.9155 738900.8222 530497.2233 581003.0288 587650.7749 596629.9732 523134.0222 556199.257 684974.3244 929746.6032 1101387.024 322527.6481 48090.11374 106954.2965 148496.3511 81948.54846 0 422547.7677 864347.9395 209055.9474 603770.4597 850613.646 576551.271 742786.6316 521937.559 784353.4072 1064926.969 1497146.842 530250.4607 888935.5974 501523.1675 890387.3983 0 0 425613.4784 755519.175 857365.5405 795015.1882 1091225.651 789641.7866 1467652.46 567975.7453 844629.9741 772018.3897 626028.8878 628165.0228 683464.2025 587879.248 584000.3474 624516.2488 488123.6724 563744.6639 634635.0215 824925.9901 734794.547 711060.5118 0 91966.42817 0 325441.1052 C14869 Trichloroethanol glucuronide;Urochloralic acid;222-Trichloroethyl beta-D-glucopyranosiduronic acid M+2H Unique InChIKey=IQOASJJGUQMXDW-ZOPYGRBCNA-N 162.9845 285.7 4 162.9937_146.9 254646.5656 560618.7075 1098069.157 488666.5306 499645.2601 553934.9493 536478.9552 473179.9862 499773.4366 501922.6862 533950.703 555948.8492 587368.5568 395233.8524 0 0 0 0 403810.3895 245428.0876 430471.1032 430177.5908 555754.3502 570078.369 562068.1604 515976.8287 539044.8372 292672.655 0 0 0 278423.8958 414159.2902 355711.7432 747151.5105 444319.105 527778.2398 522439.0414 564471.0583 526191.6733 430324.347 0 0 0 1669316.223 284074.2455 0 0 1241704.457 0 0 419052.4174 798494.9007 937561.2759 654018.2492 1505509.303 0 0 818036.9057 312485.4266 484241.3276 703261.8443 950368.9567 910138.6659 348915.6065 655244.8119 827191.7597 738176.6276 697446.5367 672443.2492 592752.2874 556763.6581 572057.6636 476419.5759 457995.7832 427896.1035 0 0 434835.9615 0 0 0 0 0 285418.049 317407.0698 390030.8091 377699.3872 693638.8804 587966.7613 532181.0961 662067.567 574497.5093 782828.1578 0 0 640932.9017 475125.4843 482359.594 677531.8912 386831.7197 538023.121 557872.1918 525243.2699 592322.3588 604572.0184 723232.7301 496496.2792 447181.8938 0 2204495.843 719571.8216 0 0 1086688.416 273759.5068 0 302404.099 410953.897 573163.5455 520012.8366 508505.1819 519112.0812 760093.0975 472014.9399 596653.7907 461384.3596 0 0 377721.1093 630496.1451 0 266518.3806 305389.6603 384530.715 433011.4412 467192.3463 464640.0598 518525.757 427289.8463 265592.8478 600574.7518 331708.2512 0 0 0 1082227.355 0 322565.9753 371745.0105 472061.053 434251.9042 454644.6424 537623.3219 480517.6029 371212.5199 0 0 0 322355.0787 395689.6417 470711.6857 448332.8764 489833.7954 1091184.746 480755.672 478355.2186 528398.837 482591.0586 0 0 1551522.797 0 315601.1402 302875.4021 360361.8466 443619.3542 415015.2372 591464.9307 381978.5875 445425.7155 362078.9705 0 490464.7868 596481.5203 1203696.815 272086.9775 1189713.263 389133.0134 473583.6458 419428.008 C06648;C18702;C19168 4-Chlorobenzaldehyde;Azamethiphos;Benzoyl chloride M+Na;M+2H;M+Na Multiple NA;NA;NA 162.9937 146.9 4;4;4 162.9978_69.8 0 211931.3927 0 0 1229526.163 0 757812.5705 714178.0277 482549.5854 923091.1162 1014461.844 714690.5128 249347.3839 866682.6896 788385.7935 630321.1623 676252.8999 798946.3694 618892.2873 392875.2744 823911.5115 915130.327 835408.5886 681866.0916 1055693.981 1376923.422 596947.2471 362962.2194 790676.8203 1117569.679 888406.3813 820977.2349 462270.1217 695053.594 939730.3147 465632.9965 222605.815 1284544.289 688506.8969 742809.1651 849074.7393 602760.1106 567870.7694 684334.5848 1209084.918 742725.9832 0 0 0 28720.73359 11162.25098 6441.750261 365986.6651 370285.5513 578667.968 315529.0615 418899.1269 386201.7479 506674.3984 744768.9389 582680.064 411079.6438 594057.0641 1085030.015 455796.8285 457379.4489 0 326181.5043 684164.2366 1602541.608 748222.2885 2287085.415 562473.5519 547133.5728 721312.4676 723582.0659 705249.5794 828958.3441 698742.079 641799.0612 755844.3149 778936.2001 507476.7517 1086969.64 554137.5168 1351500.632 744111.629 769952.7444 1410115.934 728665.8342 560908.4026 607567.1899 660488.2224 1137605.91 459953.6381 401458.492 369505.2841 226226.1752 125234.8083 125378.3203 422071.1974 338863.9464 1310222.917 467250.0499 383532.2814 454476.2807 483169.4463 826529.1262 713735.6719 1020043.182 945522.0836 570260.0805 0 0 1277840.169 453762.3321 517937.4616 466802.7954 663372.7337 560476.1217 682989.8705 634233.2499 494368.8637 544316.6471 627727.1956 495738.848 1178214.774 470529.8267 658646.8698 544860.7353 550640.0012 905888.7049 910711.4027 540952.0738 1527847.385 646697.2579 901692.217 727643.8945 1635952.96 1207812.747 896882.8941 1105665.928 322225.9201 129345.5636 367437.4072 0 279099.4971 34205.93023 438912.0986 395056.7866 538601.6763 780831.1575 365056.2294 621273.929 633405.4462 715015.6488 1421784.758 0 783469.0692 665283.9268 598751.1099 750119.187 354762.0777 0 0 1001572.281 654439.886 652640.7203 816452.5158 856093.1113 731354.5727 499884.7154 546956.3604 1063819.169 619741.2191 2083680.836 908621.6752 798592.4362 158880.8023 570097.451 909694.1006 744110.964 519189.3152 663184.35 1347603.483 1027194.004 916635.6261 334047.8564 247733.649 411952.2022 0 - - - - - 162.9978 69.8 4 162.9981_287.3 497891.324 846418.293 863669.8969 381955.784 810668.2934 830641.1201 1177182.014 1311666.005 729756.7455 1045629.693 972163.8587 853680.1103 1019746.738 812133.3663 938516.8002 660359.6873 667603.8767 751424.8958 720506.8947 743272.9792 662005.6093 582785.9029 753665.378 791934.8591 462572.4457 538380.395 735818.1257 530976.4665 418341.4757 445580.3634 533312.3786 481658.1112 466643.6162 669411.9317 210088.277 384954.9181 456282.7735 801790.1515 677805.8508 443692.3301 339077.1555 382686.1442 342738.5321 94958.8319 259101.4088 226953.3733 657857.616 252511.845 0 618001.045 325075.0307 624233.7119 1062329.209 651237.4114 828583.8428 877248.7741 830890.1331 674718.4835 412312.4344 635093.3791 893602.739 206900.7653 924180.8067 479706.9623 369360.0037 683869.0021 0 952076.4019 848330.6585 660221.6802 546684.1695 292690.2699 540868.8233 446560.7185 589727.147 502171.2395 379366.5809 771916.4489 614058.1283 367842.3391 486766.4245 414401.3702 420283.3012 678543.4986 476866.0859 513472.4013 678005.3077 425500.4455 441900.638 470270.8081 743835.0952 460399.3087 475058.9688 587166.3929 1225127.52 967031.2399 981860.5425 549123.1482 262253.2381 574256.6615 543510.3152 504931.8997 639831.869 712416.7435 701674.0201 730799.559 658732.123 515936.092 650868.0575 249027.8097 225849.0641 644552.308 0 0 623634.2938 536234.6798 491188.5328 691129.2731 934611.8392 726572.0613 631792.3244 600844.502 582674.6612 563203.2251 722209.0798 749178.8749 856512.62 701854.9986 501270.3348 548408.7331 426115.7657 866572.4246 668184.9997 477508.1585 852370.3623 709651.0721 591825.0738 631589.3485 341902.773 332363.4066 600649.5252 484743.7987 996044.5389 753944.3086 668900.4147 877389.7713 996357.057 913813.266 711336.1589 634894.0401 733189.8953 667664.5068 661377.4235 373541.7902 865670.7941 733825.8804 492694.7124 242377.0179 333218.5782 677080.8259 587628.8356 476734.0323 239996.6358 0 0 242769.0172 422534.0446 542696.7029 572505.7724 349066.6147 717681.5915 477162.5281 533442.8156 420113.1109 584586.5605 505240.9432 325868.3657 803068.5039 199913.1291 560354.6949 636398.0558 575740.4426 395824.473 562883.3158 379675.9036 706638.0247 539079.4954 1199726.3 1199312.674 813349.2491 686651.9172 - - - - - 162.9981 287.3 4 163.0027_277 1298923.571 288303.5804 431558.5465 537099.1499 378268.2217 560229.7168 529104.2694 0 597619.0651 660589.1138 395050.3838 488221.7289 524359.5337 511105.6019 667529.2034 489563.6424 0 777884.7774 0 0 550842.0304 459491.8761 423146.5377 0 625372.4476 547802.1145 609906.8319 809234.564 773903.4293 806923.6318 845612.4038 0 572493.385 263461.3763 802605.8541 759040.9136 549673.4051 473316.7236 661057.1346 700945.765 545049.4797 639212.9909 941118.4627 887797.6975 496399.0932 492438.3558 618015.0711 661845.0966 443399.8545 656045.9641 776747.6831 726975.5276 370877.9032 555935.4405 761567.8877 290606.7814 412394.7194 801698.525 614145.8656 692100.2506 643991.5098 238983.3574 414158.8782 26824.12842 406573.5254 647478.5451 733257.8344 0 1564437.039 969472.9487 456902.0462 784200.8566 110018.7242 437462.2124 662283.3905 498385.9122 406964.7611 367572.6618 370311.312 734119.6514 693754.1969 858484.8974 720696.0613 743187.7612 824598.1251 538510.4897 694180.6552 685071.263 478192.0123 782389.9237 768600.2839 711744.2239 854945.2176 628220.884 420871.2414 403478.4833 374010.0616 378595.106 414841.978 552691.8196 253046.8552 432436.2399 592293.0223 790563.9329 780994.4435 340612.7541 805529.2295 789372.826 721141.0115 931423.8009 1039796.849 803075.2081 581975.0587 613350.7997 637487.7746 764273.3498 431064.916 393129.7121 206726.4448 383512.4544 614960.9653 195064.7638 476776.4351 415364.4831 827042.8225 996918.8612 813736.8556 758279.9729 484708.4626 819097.7672 736849.0439 742536.2692 1091870.864 902359.2416 1175848.243 918572.5639 650507.4416 771765.8465 532038.212 130831.2222 540286.3172 458640.2816 252658.5047 717356.1452 473980.7459 412672.9718 608312.9081 419325.0948 602235.3577 324775.9408 301480.761 637540.6352 747674.6464 676580.9746 713526.3338 520967.3308 815107.3727 612856.1116 260920.864 224817.9846 310884.8828 677278.2813 665699.7931 0 0 820745.324 857654.985 687759.9818 536569.8672 408950.1493 844216.4455 731111.3158 636964.0226 608632.8328 486331.8214 576717.1939 716508.6717 631465.4647 738867.5361 674451.996 535565.2151 538029.0776 765490.8173 1260601.062 749634.313 915885.0299 805211.1244 376438.5187 559094.4737 591002.633 194837.5334 C03223;C03233 34-Dihydroxyphthalate;34-Dihydroxyphthalic acid;45-Dihydroxyphthalate;45-Dihydroxyphthalic acid M+H-2H2O;M+H-2H2O Multiple NA;NA 163.0027 277 4;4 163.0117_114.5 0 495423.9013 265367.7217 501085.6401 2264025.553 3189258.804 0 2545284.682 1882325.843 3689533.352 3304332.165 1878556.74 3062534.592 2752984.015 2045126.855 4383054.463 3208985.578 1334649.631 2745375.284 1634127.246 2530901.205 3976226.629 1275567.706 1536491.51 3107082.596 2945628.803 1857346.161 2467977.495 3482704.653 3116381.78 2801673.306 2121499.041 3129221.399 2197254.362 3074795.841 2044673.213 2715679.643 2499121.062 1674054.761 2088866.127 1872733.624 3510811.934 4996452.609 3483033.566 2445235.993 3971264.909 852074.6373 753573.5029 928120.9907 583001.9541 399983.4568 350765.6153 1077335.047 1147974.524 2365152.726 1733826.415 1699290.241 1941524.952 1815775.063 2006411.08 1147864.955 1834635.913 2756701.074 3313466.062 2492738.138 1538370.894 1784586.759 2405316.596 2259522.217 2284953.152 1945591.549 2890923.417 1198732.354 1178757.224 2222052.826 3612883.938 2654602.387 2247031.415 3346656.252 3414013.702 2537745.133 2565201.577 3851056.574 4560449.896 3104802.519 4751762.423 3363923.334 3135835.015 2344768.976 4443160.903 2352230.687 3466628.668 3551539.685 3697738.663 549094.0403 507856.0985 604595.481 525732.79 566936.3606 556895.0036 937400.7695 861790.4852 3482510.192 1655048.263 2959165.584 2043259.261 1559242.212 2829353.975 3241444.991 2635601.159 3179556.365 1952685.558 4556459.772 3816274.612 2213665.717 2850304.948 2215353.306 2325541.707 3118043.975 2329634.713 872336.63 834038.7043 2417811.509 1684857.791 3662685.401 3479497.572 2209227.474 2911163.637 4781960.733 4616851.965 4417997.176 2762752.679 4035185.98 2130235.02 3433341.854 2060980.321 2640151.239 2306246.11 2935013.569 2715966.356 2087452.658 2470456.531 575820.7475 626166.7212 572027.0894 592627.0028 548653.995 618359.5699 929321.066 914673.2501 3192502.786 1154051.645 1508237.698 1305856.116 2761406.1 3377578.577 2543031.868 3386086.109 2359018.109 3085132.4 3774972.73 4061304.223 3275619.831 2931381.225 2445693.953 3000438.306 2628880.332 855616.9476 902451.195 4134517.399 4709999.263 2575211.595 1298898.205 2884639.925 3621791.122 4059976.758 3137697.355 2127218.084 4437868.985 2743538.971 2952053.522 3017295.819 2289659.028 2101879.855 3941560.324 2636441.635 2428380.543 758071.1972 784522.6551 687285.6102 680479.1573 C14700 2-Chloro-112-trifluoroethyl ethyl ether;Ethoxyflurane M+H Unique NA 163.0117 114.5 3 163.0348_84.5 264779.1686 419835.6637 543291.1531 0 781195.2645 715674.4022 534984.5835 1263606.96 2352778.194 918730.3833 845102.2162 2040150.875 4165737.158 1000106.788 2073192.427 2227778.921 2604908.909 1785877.971 1172022.601 1824108.961 1344971.757 647836.6435 1193123.169 2861682.458 1660957.379 1301828.908 3623619.566 4871576.883 1306847.547 3579587.539 1449009.006 277287.7702 3496829.965 5133403.035 1879031.281 2839354.78 898726.077 719849.8004 709011.5535 2526849.879 524483.7797 2286104.015 1197661.423 750035.4271 1475666.998 1428660.538 0 919617.3622 151136.5246 205312.801 1255772.824 1447254.218 1273496.389 1286816.153 268953.5478 257232.4373 371052.0334 1424854.311 1450016.679 3898319.63 3195689.084 418549.5739 468374.7307 604126.5524 793087.5343 819761.774 1553274.282 3470358.136 2529183.97 2810429.641 1708441.201 595748.1655 1798168.889 1634675.651 609502.3049 1832106.493 3269067.167 3328837.466 1187625.076 3172578.509 1547761.086 1272335.395 1224972.952 3827969.044 1435319.203 5631131.509 1826519.181 621957.5386 781718.7092 695171.4403 2401356.927 1345317.567 1738165.922 2054304.729 2560745.642 1603810.577 448146.703 536985.5469 1141482.432 1052445.07 1108314.774 1332701.398 1459802.652 1955149.165 5526657.419 455989.7106 1156274.08 1635460.112 580204.9634 1266492.759 2255508.712 1144921.426 1365477.007 1475054.138 2437047.053 1034689.1 1456118.609 1344991.825 1541355.04 1034619.679 926856.8307 1152607.541 1207067.471 1934340.465 4090180.982 3294800.961 1150925.424 1458585.12 4047605.932 4369058.685 1936113.955 3269660.292 4711942.256 1139329.501 4506256.792 1409239.774 844389.81 1188090.112 434509.0536 675764.9023 989002.8758 651398.5404 1016386.664 1011590.11 549977.5975 346863.6386 1269368.878 889652.5215 611714.5149 1239761.211 2523185.754 724634.0201 1108778.106 733120.0501 2726980.098 670682.7557 954914.2619 3979732.979 1520951.151 3285768.323 1031347.943 2034602.252 2098611.503 1593420.508 1906895.926 2698121.547 674946.0244 1621668.748 1054816.309 1508529.422 1664774.021 2537721.969 1590031.389 836611.5934 3023006.549 2836761.63 1330822.923 1816631.399 3322181.234 780639.5498 3775175.476 1847684.911 1862801.732 1924714.86 3764707.284 1312849.52 397724.7286 554640.4 544112.527 983527.0681 1631313.289 C18457 Dazomet M+H Unique NA 163.0348 84.5 3 163.0544_287 526171.7201 577228.4747 1040455.822 1167754.604 859365.368 1183518.135 919054.8606 396765.3928 0 871190.2211 717037.4924 669308.4412 529205.3731 719187.8916 459717.964 402684.8468 788047.7909 543018.5806 775379.0928 520714.0108 663876.0859 925749.952 654880.1253 802014.7755 670799.087 1008776.912 615032.0129 503026.0611 862906.0996 1019601.524 917199.6143 837945.7055 719445.5647 834281.5113 852555.3572 730315.7871 829982.7798 967832.2417 682446.187 781478.6424 674060.3742 694391.4712 512481.1484 848452.7053 1064585.048 898922.4613 320026.0704 673799.6697 681069.3583 827934.7788 1757939.93 1087616.589 1007609.987 519092.2964 1083076.416 590905.6154 780790.6315 600088.5525 660924.7422 498809.5751 972939.4237 624432.1546 1105987.318 356581.6562 757985.3938 660388.1674 568651.0302 876894.8013 711688.6657 566272.0427 702428.058 544635.263 584373.1894 641002.8658 524726.3317 721814.0068 577881.8642 799969.135 450234.9932 440458.1992 671484.3917 516549.2296 615568.3145 627649.9853 895781.7162 545290.9328 538435.5264 515098.4064 802945.8629 750100.3657 797495.6482 771885.367 810395.7735 784540.1825 1116523.019 1293794.644 833262.6623 733893.7059 676880.7129 753070.5497 456607.2366 418015.6145 628918.3935 800398.6552 667731.282 824427.1101 939280.866 771256.0698 969701.6716 824458.7792 402154.0174 760104.4065 972196.8573 1109198.511 813585.47 524501.0393 763370.4829 937635.9519 411805.9858 931598.4193 689796.6741 566765.4347 763862.1862 694893.9285 786867.2316 579222.6117 431784.1392 769374.6797 895652.8275 695082.0675 865645.1776 656805.8856 916471.0435 941604.5806 881835.5492 731682.708 669784.3515 545433.8471 435851.1085 538287.0653 872184.831 900847.7974 725083.0502 708020.9471 943818.4954 494731.1748 482768.7795 545146.146 450102.7404 632672.455 973123.6752 789657.506 803765.52 851009.0065 453949.5567 652218.6464 897286.8015 759617.0314 781230.5422 904177.8662 443242.8504 658231.3813 1067935.083 1462259.857 1109454.745 740777.7088 991177.4672 834665.1121 634338.8529 960042.2522 927885.1587 820039.4526 787874.0216 591771.213 498011.4086 1043799.682 524416.4025 595021.3595 720161.0642 670699.4597 717448.138 896515.0457 880918.2573 774607.7252 792991.0268 629326.2468 726763.219 587329.1768 385874.1025 550237.0515 514055.1557 C08464;C11196 1-Tridecene-357911-pentayne;Tridec-1-ene-357911-pentayne;Methomyl M+H;M+H Multiple InChIKey=KKBHBCOJHHCOCL-UHFFFAOYSA-N;InChIKey=UHXUZOCRWCRNSJ-QPJJXVBHSA-N 163.0544 287 3;3 163.0603_50.3 986865.7055 247813.5773 789534.6225 468011.2023 3379409.929 3358531.894 3871791.52 6631635.996 7468295.613 3169662.799 3490765.483 3991029.266 2640639.867 4445511.627 2269669.378 2316180.473 987466.5648 1469371.061 2690870.349 5951560.564 4885046.501 1913630.983 4098863.92 5981607.036 2336676.389 1712493.288 3003710.88 4917703.268 1889831.017 2619980.302 3864767.543 5621577.046 3724818.652 7907409.21 3326876.469 18382351.83 7926271.329 2431696.133 4177025.039 1827369.202 1706965.653 2227376.72 3224201.104 6894217.691 2511169.691 2538281.269 1799435.864 1362203.429 256526.8463 0 2283259.585 2060517.171 3503127.722 4615119.177 4413941.594 2818447.013 3323718.955 3371736.363 2274143.986 11818193.99 6157930.438 5881761.176 1729766.504 1480534.03 1680012.925 2943098.947 6729658.288 4906574.088 4037184.05 5198968.352 428424.5416 2161207.955 2267252.848 2998340.755 3403600.675 4042397.918 931038.0437 6745959.274 3803285.672 2790741.2 8744718.287 13013945.43 4479714.66 3027733.527 5497730.021 2008180.626 6600443.199 1450010.668 2418921.124 5347574.297 2986804.358 3497024.478 4114919.843 5568925.021 1179687.629 0 0 543174.874 1527808.094 1756443.905 2927225.265 2790522.934 5649264.867 7106705.074 6188984.37 989511.0765 5761429.332 2185017.181 2185935.015 17522169.78 659756.6122 6895459.221 1598368.027 4109088.708 1803835.889 1787399.775 3615857.812 3453202.227 3067930.371 3653981.566 2871533.085 2853880.026 8494651.159 9295477.084 1303850.819 3054028.551 2306763.969 1258147.838 9006093.122 1700944.912 2019339.209 2174887.626 1896700.871 3360919.96 7362455.624 5739829.218 3507274.792 5661040.057 3995997.998 2976543.597 3796760.999 3563934.482 1464403.954 1334745.447 815771.8312 0 1468566.262 0 3736756.255 3824123.121 5609705.25 3613762.752 9594684.719 5738640.097 4098667.668 8237590.606 1272769.999 0 4134602.113 4635890.798 2083888.879 5674954.47 0 2762018.907 0 3110840.445 2042342.062 4250259.475 4351690.325 2573736.989 5363385.352 5770107.428 3625004.743 5701615.526 4969310.516 3344165.58 5156794.96 4494075.113 1378324.359 9096887.991 9937669.431 5179309.774 2374593.527 5221806.401 3824107.966 3829589.429 3524098.574 0 0 0 2982655.778 C00478;C01088;C01989;C02360;C02488;C02991;C03652;C03761;C03827;C03979;C06158;C06159;C06474;C06478;C06485;C11592;C16390;C17209;C18028 Lichenin;Lichenan;(R)-33-Dimethylmalate;3-Ethylmalate;2-Hydroxyadipate;2-Hydroxyadipic acid;(R)-2-Ethylmalate;L-Rhamnono-14-lactone;L-Rhamno-14-lactone;(2R3S)-23-Dimethylmalate;3-Hydroxy-3-methylglutarate;3-Hydorxy-3-methylglutaric acid;beta-Hydroxy-beta-methylglutaric acid;Dicrotalic acid;3-Hydroxy-3-methylpentanedioic acid;Meglutol;2-Dehydro-3-deoxy-L-fuconate;2-Dehydro-3-deoxy-L-rhamnonate;D-Fucono-14-lactone;2-Dehydro-3-deoxy-D-fuconate;36-Anhydrogalactose;36-Anhydro-D-galactose;36-Anhydroglucose;36-Anhydro-D-glucose;15-Anhydro-D-fructose;Diethyl pyrocarbonate;(S)-2-(Hydroxymethyl)glutarate;2-Deoxy-scyllo-inosose;2-Deoxyinosose;2-Deoxy-L-scyllo-inosose;L-Fucono-15-lactone M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;InChIKey=OTTXIFWBPRRYOG-UHFFFAOYSA-N;InChIKey=YVYGHRNLPUMVBU-UHFFFAOYSA-N;NA;NA;InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;InChIKey=FFYPMLJYZAEMQB-UHFFFAOYSA-N;NA;NA;NA 163.0603 50.3 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 163.0713_67.5 73963.26174 1181139.279 0 0 697511.4217 684242.8559 0 0 0 8080341.774 0 65059.89705 326594.2387 0 379433.4196 0 0 0 0 0 4075834.729 0 0 0 443817.6332 334539.0023 42286.52312 2698291.922 0 0 0 0 0 317398.4079 0 0 0 0 0 0 0 0 750656.0611 0 420905.1315 201419.9903 0 0 727843.1684 220303.9522 620450.4033 0 190724.9378 150584.1837 0 602575.1597 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3453289.785 3610407.402 0 0 0 0 0 0 0 0 0 0 0 3581573.165 0 0 3038463.964 0 0 0 144324.3674 0 0 519538.6185 0 382581.1606 0 0 726207.2049 485426.396 0 0 0 0 0 0 0 0 477256.745 0 0 0 0 0 0 0 0 0 649215.7164 559817.4818 0 0 401887.5529 0 0 0 0 698643.9665 1995770.071 0 0 0 0 0 0 0 0 602116.8036 2286140.177 1527054.452 704033.909 359552.5338 391043.8807 59063.34515 768943.4749 158167.8797 539915.3318 751795.8792 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 568123.0175 407762.27 0 0 2782612.028 0 0 0 0 0 0 2323579.208 0 571941.9775 0 0 0 220437.7648 665751.4139 700597.0299 0 0 54233.84035 282030.5653 C19355 2-Butoxyethanol M+2Na-H Unique InChIKey=POAOYUHQDCAZBD-UHFFFAOYSA-N 163.0713 67.5 4 163.0753_287.7 3611888.102 6246631.773 4267043.853 2557343.639 1088097.204 3641035.51 4012926.809 3274310.046 3116837.005 2695626.796 4057509.792 4030465.157 4578917.106 6861222.754 4118755.889 5344740.138 7486614.63 2138832.882 2307976.398 2890423.978 2102197.16 4908650.946 3949417.591 4351608.287 3692211.017 5234556.985 5147800.868 6955598.754 5631417.643 1564426.357 2119523.894 4142238.172 3958137.813 3598974.157 4237478.871 3390061.189 3119515.387 2960950.744 2325915.36 1646550.877 6030678.128 3257327.392 4208109.957 2630451.267 2037408.24 1680612.291 4236977.398 4222181.288 4805274.115 3028028.849 7659150.449 3151748.02 2325027.793 3285755.969 5500656.091 4225513.194 5162959.756 7870900.325 1961768.538 1639780.843 5988190.362 3264188.074 1948627.932 2779637.939 5426452.38 0 2910401.054 1704981.849 2791893.892 2072955.791 3741063.463 2462813.519 4258092.266 4328683.191 3053460.441 3607115.991 7170482.179 2993295.884 7747772.813 4476614.623 5117245.559 8175901.722 2950653.308 2334554.243 2369649.093 5762779.071 2788100.849 3192584.888 3973833.61 3781450.763 3159794.439 3474200.94 3749325.956 5501807.705 4717162.663 2102826.889 0 2924893.007 779291.105 2408819.681 5022908.609 6504828.585 2147736.29 2778077.7 4257814.05 0 2849786.811 4049854.206 2073576.928 10119752.23 7171118.82 4643448.982 4504859.765 8269488.516 2512798.286 0 3898106.784 3333936.485 3760426.767 2612575.974 5647936.122 2948666.211 0 4827169.355 2945871.245 0 4680959.932 3543020.412 5413628.257 3477344.544 8205447.028 4478944.518 1636623.304 1911944.199 1393056.715 2929262.893 4241390.85 3524597.796 6048152.143 5044945.638 2934101.68 2523345.924 0 4025653.496 6521588.032 2407087.831 3718062.687 2073509.26 4250799.491 1167251.536 3747272.705 3065713.055 5228041.692 4701303.052 297650.6208 8130884.892 6520389.773 6298026.794 4500370.73 3495339.088 4364243.164 4654981.554 3737916.569 1501862.782 4471303.654 2876627.202 3961466.692 3211805.027 3197190.412 3859600.896 4701046.372 6787909.584 5273325.711 5119169.841 2806822.568 4318940.316 5329397.971 4666071.047 2650011.906 4024227.231 4186557.664 2449747.99 4857203.423 1334381.46 6974690.698 1154992.574 5237422.42 2988103.508 2870788.503 0 2476975.078 C04314;C04514;C06205;C06358;C10472;C10475;C10490;C12088;C15419;C20269 cis-12-Dihydronaphthalene-12-diol;(1R2S)-12-Dihydronaphthalene-12-diol;(1S2S)-12-Dihydronaphthalene-12-diol;trans-12-Dihydronaphthalene-12-diol;12-Dihydronaphthalene-12-diol;Methyl cinnamate;3-Phenyl-2-propenoic acid methyl;Isosafrole;p-Methoxycinnamaldehyde;4-Methoxycinnamaldehyde;Safrole;4-Hydroxycinnamoylmethane;p-Hydroxybenzalacetone;4-(p-Hydroxyphenyl)-3-buten-2-one;trans-2-Phenylcyclopropanecarboxylic acid;Eugenol quinone methide M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;InChIKey=AXCXHFKZHDEKTP-NSCUHMNNSA-N;InChIKey=ZMQAAUBTXCXRIC-UHFFFAOYSA-N;NA;NA;NA 163.0753 287.7 3;3;3;3;3;3;3;3;3;3 163.0754_12 2057976.947 1756599.199 1336892.957 1224904.642 2090989.49 2333963.912 928938.4387 1194231.203 3151875.316 3384372.533 2055971.18 3207777.708 1584117.869 955560.8662 2534786.114 4436393.193 1123770.791 1704845.859 3562356.912 3186893.625 3734547.521 2498838.647 557792.0478 1316501.165 2221538.47 2136958.21 2713966.842 1854858.78 3364674.604 1548318.9 2608707.729 2335745.102 684473.286 3564823.336 2154430.763 1435661.038 3122489.207 3041735.12 1873041.927 3466315.91 1451227.956 2576689.966 2289608.799 1179065.073 2556512.033 2099054.388 1133780.279 1547859.812 2041671.724 1706830.632 1516846.702 1501293.939 2294638.694 4378627.6 1749830.809 5237954.858 3870428.406 1780154.545 1684359.177 2511769.847 2980186.56 4448379.17 1785371.473 2410679.27 1535036.519 1304840.582 2625747.545 1673287.159 1440934.406 1657900.147 1417397.646 1536755.981 1021409.377 3607003.822 2180105.882 1771972.122 1817065.469 2581740.944 1757477.176 1723404.113 1842485.061 1787999.337 1784836.098 1826170.248 2678014.508 1797658.891 2296006.232 2426657.474 2657083.49 2233181.524 2660094.251 2557235.54 956932.2561 567930.7504 1721012.114 1594504.327 2692768.123 1315653.606 1422686.924 1950808.276 1579164.495 3967391.516 1491454.05 2105245.912 3635161.123 5369402.815 1780897.344 1764535.929 1834041.555 2315538.313 2069078.65 6890902.763 1907087.213 1790100.151 1753319.842 1930929.218 1754749.929 1685586.898 1678926.191 1774828.36 3146249.166 2842445.656 1641219.027 2667805.557 1643981.113 2582828.768 1867485.824 2115722.79 2050424.974 1917244.241 1848859.158 1867861.115 1703873.457 1761225.478 1672498.264 1644040.819 2654922.338 1792796.49 1745174.674 1779911.849 1224903.161 1996218.149 1525668.093 1464763.6 2306224.625 1823534.778 1450156.651 1525464.906 3019071.03 6233332.363 1446060.646 1295796.485 1625775.869 1441000.736 2402256.974 1880006.678 2257013.677 2431075.783 1971356.013 1996527.604 1964173.068 1903406.642 2635184.041 1810166.663 1765119.074 1883616.733 1586940.265 2246865.633 1829643.739 3015843.432 2059076.006 1985670.156 1696952.837 2382423.315 1642597.386 1572896.617 1674505.957 1653585.142 1478771.765 1631154.728 1684725.507 3103420.886 2241889.93 2127573.894 3203655.169 3255966.146 3040959.513 1521459.693 1362625.769 3043024.215 2132894.42 C04314;C04514;C06205;C06358;C10472;C10475;C10490;C12088;C15419;C20269 cis-12-Dihydronaphthalene-12-diol;(1R2S)-12-Dihydronaphthalene-12-diol;(1S2S)-12-Dihydronaphthalene-12-diol;trans-12-Dihydronaphthalene-12-diol;12-Dihydronaphthalene-12-diol;Methyl cinnamate;3-Phenyl-2-propenoic acid methyl;Isosafrole;p-Methoxycinnamaldehyde;4-Methoxycinnamaldehyde;Safrole;4-Hydroxycinnamoylmethane;p-Hydroxybenzalacetone;4-(p-Hydroxyphenyl)-3-buten-2-one;trans-2-Phenylcyclopropanecarboxylic acid;Eugenol quinone methide M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;InChIKey=AXCXHFKZHDEKTP-NSCUHMNNSA-N;InChIKey=ZMQAAUBTXCXRIC-UHFFFAOYSA-N;NA;NA;NA 163.0754 12 3;3;3;3;3;3;3;3;3;3 163.0754_208.5 3209044.238 498567.8678 4495720.078 93696.80407 3943837.259 3454048.994 4272615.981 2656857.839 3058437.78 216926.5842 2032012.392 1557603.841 0 0 4068509.942 4112552.883 0 3434458.285 2459300.461 511556.929 3923109.347 0 3408011.26 7816675.148 198140.9662 5140809.862 5539741.709 0 8741053.224 6781614.027 0 1768043 2134106.334 3430874.016 3636632.464 0 3806392.032 6593761.597 4452054.412 0 4221759.277 4386505.858 2996316.162 409469.0192 2415865.984 4291200.734 180178.5366 6357719.47 2210540.082 3839400.145 8427691.059 3366106.778 3182216.165 3064969.694 5619318.852 5834299.56 2462977.768 608903.435 4994091.463 1666866.232 3984732.529 2505443.854 284269.5322 2239030.868 3531531.536 3037179.469 3861952.63 4188901.093 1339536.808 343587.9264 591630.7732 2924931.056 3844747.997 2805861.415 3160820.01 5562939.775 3004880.993 2932466.745 4703193.183 2675564.18 3549337.354 4257780.693 8378739.932 2477775.29 4332873.376 6155319.395 409207.3664 2569864.564 2855312.316 2777241.239 398056.0278 3162578 1592555.722 6784039.349 5561237.315 4684237.205 5708566.897 4876169.304 4001952.358 5957980.405 403399.4382 2865198.615 5734908.115 7200577.577 4163330.838 257869.4623 3461999.656 5260404.954 4539795.979 6358748.129 1799269.114 1472626.75 2085748.957 2334082.696 2125086.498 1985468.571 3599000.034 4138158.145 2423381.714 5970567.503 1916813.585 1229503.136 2285164.778 2217664.973 3006869.663 6511825.671 2838447.571 1509684.918 6286416.842 3853314.119 5773120.41 4332847.185 3876653.625 1731709.587 1709087.049 2602958.474 2345443.157 5780657.746 2929491.02 5084893.217 141854.9023 5649264.036 4536111.554 1780601.179 4303314.62 3273911.102 3323601.985 1969304.424 1545683.784 8022891.151 2714486.616 2368190.734 2176193.305 7034848.391 2664192.307 1331076.648 464987.5796 4818621.222 3093507.611 3053342.291 3173846.316 3458525.206 3234519.645 2775422.286 4031341.387 2714199.23 4328132.954 1350389.265 179565.3903 3375212.88 5911096.447 5239681.279 4020600.269 2284818.978 2098836.286 3226705.878 2947304.793 1201852.973 3646499.651 1984474.348 2352446.037 4882184.97 4217555.431 2907206.12 2471300.881 3652957.566 3562963.613 5851463.143 2361746.828 9611639.728 4152154.872 C04314;C04514;C06205;C06358;C10472;C10475;C10490;C12088;C15419;C20269 cis-12-Dihydronaphthalene-12-diol;(1R2S)-12-Dihydronaphthalene-12-diol;(1S2S)-12-Dihydronaphthalene-12-diol;trans-12-Dihydronaphthalene-12-diol;12-Dihydronaphthalene-12-diol;Methyl cinnamate;3-Phenyl-2-propenoic acid methyl;Isosafrole;p-Methoxycinnamaldehyde;4-Methoxycinnamaldehyde;Safrole;4-Hydroxycinnamoylmethane;p-Hydroxybenzalacetone;4-(p-Hydroxyphenyl)-3-buten-2-one;trans-2-Phenylcyclopropanecarboxylic acid;Eugenol quinone methide M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;InChIKey=AXCXHFKZHDEKTP-NSCUHMNNSA-N;InChIKey=ZMQAAUBTXCXRIC-UHFFFAOYSA-N;NA;NA;NA 163.0754 208.5 3;3;3;3;3;3;3;3;3;3 163.084_183.3 63613.04487 1407707.413 1300707.111 264414.473 2634622.97 2759790.452 0 479228.8161 15060822.95 397541.0135 1348378.233 3170570.104 2389038.681 1005960.412 464297.5433 1576178.992 1367763.933 0 827103.9536 0 954942.7617 1489109.273 1042077.183 1169282.533 2825499.48 2195020.708 4056774.757 900847.5693 530500.1885 1225163.566 1878561.107 1344334.067 2061433.293 1221436.912 732279.1981 5910195.231 1440593.887 1347453.353 167399.747 4407449.452 556221.5141 1745095.53 636365.7189 659033.7655 2034386.088 2146555.676 0 434192.885 273978.5702 0 2743119.84 2955959.036 0 3930490.184 570797.8693 1431951.842 368899.5708 0 476680.73 1767690.062 747486.1116 0 6964929.81 926617.095 258098.7722 0 0 1786891.601 3210223.975 2418997.751 351526.054 521602.1533 0 153276.7387 4793610.351 4733526.183 1364171.325 0 556999.2062 2402856.699 724726.8651 0 713170.7432 8373485.718 1041484.422 2805637.673 978339.2628 1308440.116 0 3934518.891 0 1592375.988 3335087.176 2992725.214 940168.1558 0 0 816018.735 1098569.436 0 677752.0419 675797.4105 1401454.942 1128670.022 1452687.921 893444.0215 2148903.294 787700.6742 930784.366 16053217.21 1552827.746 808168.9844 2219409.185 0 1275867.783 861437.731 871774.1662 1451871.893 1317003.554 1146950.62 680991.5669 671878.8047 887195.2247 0 3417784.369 3179163.702 1016052.765 2654775.675 4734578.009 2409835.525 2155155.902 1352211.998 2362866.593 831003.9968 4276444.611 796415.5029 947799.494 1043954.329 944687.8191 1147668.548 1590111.295 1423096.768 781084.4312 701987.9964 1363641.798 0 0 0 0 0 845580.5181 0 97943.72105 0 2346842.208 2918167.287 1165931.301 2773130.971 472499.5239 2067014.98 2623431.45 4177802.301 2767158.927 1344296.858 225836.4268 10105195.3 0 0 0 1947142.424 1318739.816 2597478.259 958154.4201 2928812.281 5042135.871 5305706.093 2733988.49 940265.2357 4747795.896 1038734.292 3402595.899 2188111.527 1842815.984 5502341.505 6037691.001 1442609.977 1374208.671 0 0 0 1505856.764 - - - - - 163.084 183.3 4 163.0858_31.1 3218757.893 3341337.323 5531296.934 3287649.768 2212954.433 729872.6371 1874523.013 2928925.04 0 0 0 0 0 2194793.346 1500463.723 0 0 1177853.095 0 2134465.704 0 0 683737.7826 3198502.417 5449454.826 7898004.954 0 0 0 0 2979504.502 2315546.62 1956746.539 6131704.965 0 0 4832787.992 3229817.159 0 0 0 2021328.389 0 4339419.39 1162162.234 0 1951321.408 3180056.506 3579390.332 2657336.212 4883975.787 4785422.724 1492891.137 4193826.139 1144955.677 0 2605803.766 4847283.953 0 3127432.229 0 1886080.793 0 0 3372298.85 0 2122662.132 0 1563244.049 2259261.404 3871062.894 3007041.854 1059185.251 2822886.981 1993807.896 6706897.478 4702846.407 3862539.631 2226709.58 2893761.905 3100363.888 9200988.759 0 0 3231039.998 0 1878387.638 3506616.455 2540675.681 2621829.198 1966361.721 0 0 766344.2163 3694110.179 6723467.481 2512955.059 1261730.192 3659843.592 7528407.126 988803.7836 4795318.141 3489947.976 5615923.311 5087236.143 0 1802540.612 0 0 0 0 2983130.796 0 0 0 2068219.894 2212831.101 0 0 0 296575.0574 1879786.338 4887718.621 11610821.52 0 0 0 0 5400216.651 5252364.952 0 1885491.839 0 2894440.079 6668634.953 1805613.758 0 1867188.152 0 1989956.318 3337547.187 0 5623800.316 0 0 0 0 2969815.033 0 1771037.461 4502593.707 2603524.312 4076519.596 1495094.304 0 2591796.386 0 0 1965454.882 3845080.147 0 5663507.023 0 0 0 0 0 2031735.508 0 2207787.336 0 0 1533299.836 0 0 0 0 0 0 0 2705962.106 0 0 0 905918.8233 2133969.429 2379704.476 2834872.339 4876316.742 6267590.793 3620890.7 C13840 1-Ethyl-2-benzimidazolinone;1-EBIO M+H Unique NA 163.0858 31.1 3 163.0992_29.7 0 0 0 0 0 0 819399184.3 1370915343 2177433660 421995526.2 135197444.2 0 550355966.9 244480341.7 788459819.4 133619513.7 532037935.9 603417680.2 471121084.2 1081406433 0 319641509.7 299764934.3 1483061863 0 0 284536792.7 0 438596580.5 581761962.1 1287186382 1099456009 734686579.4 2558750843 717849758 987337307.7 2198095186 697805813.7 268241398.4 769913653.1 167531857.8 860648982.1 575785651 1713367978 0 0 0 0 0 0 0 0 0 0 451445766 0 0 462604851 125842905.6 1383899161 0 881572644 230008077.1 0 698767928.6 124058557.2 1096139600 397797823.4 0 1083887089 715871184.4 679760939 0 0 774566903.6 1410063596 592996388.1 1459896157 380954401.8 1579583625 1731431843 3162189571 359289618.2 859753731.4 1429563497 33242856.24 1023333799 1137508761 541095774.8 1218946958 784110963.7 558157749.5 0 0 0 0 0 0 0 0 82699445.64 82155441.37 1189975487 1538921691 1608756406 267888261 956987398.4 309507975.3 446459712.2 1779610215 80725632.55 1133293892 620747625.8 568787670.6 178342088.3 525310134.7 777367217.3 164841391.2 503311577.7 683821197.7 81984448.66 0 1840089288 2564350202 80678613.94 308758320.2 196492724 829399022.7 2325307058 0 297683119.4 590677060.9 612728312.9 555373807.3 2243240845 994845599.2 302306625.8 968045429.7 151232460.1 780647225.2 80930664.54 81553827.82 0 0 0 0 0 0 40443188.93 0 1441339729 1803330232 2334863481 1401279204 731498591.9 1657980652 711871546.1 964394729 1363301232 996972691 589436594.8 1240777425 55224665.78 1664375530 754440124 321755108 245755348.9 38210563.03 39277778.16 1492500163 0 84341055.33 743377401.9 269053072.7 99922864.37 787133171.7 262394358.6 43420850.98 0 100232231.5 0 37736345.04 321274869.2 516166519.3 832079310.9 41665727.4 39422832.81 0 0 0 0 C00396 Pyrimidine;Pyrimidine base M+2ACN+H Unique InChIKey=CZPWVGJYEJSRLH-UHFFFAOYSA-N 163.0992 29.7 4 163.1078_117.5 1480615.711 1986772.093 1224945.022 1115295.601 398328.7488 627594.2321 0 0 134633.5671 1064352.465 818424.369 527325.9406 1038954.194 187341.5635 103751.6631 1148199.12 386572.0005 0 0 0 546664.8189 902874.6102 183914.8308 96188.03655 174477.4743 1060847.989 95219.40007 742335.126 945501.0702 0 571026.0336 0 693522.9044 125069.4114 0 1352784.526 595415.7925 1046494.154 0 157872.8102 498915.1857 1006993.637 347494.9127 0 259020.0895 0 811336.5261 839688.4715 1650512.226 0 1025690.681 873149.0054 0 0 315419.6257 0 0 0 0 0 309422.8075 0 1111471.817 331942.4799 0 0 0 0 420777.0016 0 0 0 0 0 1069519.961 876103.6099 0 0 459804.2406 0 0 0 1365005.109 0 0 0 0 0 0 780609.9093 0 0 597029.0108 960587.6602 808821.5318 803215.1329 0 0 0 0 0 0 0 0 579078.5973 97276.64525 0 0 1120685.286 632278.2749 789850.1248 0 969535.6936 0 462092.369 177689.6511 0 263704.0831 651781.5514 143335.8382 0 0 0 0 100601.225 1381129.371 0 186615.657 2403460.938 1074063.283 471148.1857 174677.3287 636839.4361 0 780163.0363 329424.9929 473696.0344 0 100569.2168 122549.2128 523318.4456 148868.9803 363702.8754 500279.5134 882839.8438 877977.7066 303559.172 428169.258 0 0 0 0 0 0 0 685935.2333 0 958055.2339 0 695566.7712 965155.3277 1353004.257 528445.734 0 0 607994.4626 0 0 0 662857.0995 0 382974.554 393670.8766 0 1135559.107 467598.2516 381382.0411 0 1836163.266 237075.0441 1440443.219 0 618231.7181 681265.6562 954526.1371 496107.8118 371481.3633 0 525841.6526 711303.3498 2239849.549 C01028;C02627;C16741;C16742 N6-Hydroxy-L-lysine;2-Deoxystreptamine;L-Hydroxylysine;5-Hydroxy-L-lysine;L-erythro-5-Hydroxylysine;(5R)-5-Hydroxy-L-lysine;allo-Hydroxy-L-lysine;Allohydroxy-L-lysine M+H;M+H;M+H;M+H Multiple NA;NA;InChIKey=YSMODUONRAFBET-UHNVWZDZSA-N;NA 163.1078 117.5 3;3;3;3 163.1078_182.1 0 0 0 0 915873.0589 1037673.099 0 0 7850051.261 550344.6031 540614.2317 1411221.975 1026492.925 252216.7075 424001.6099 561094.16 499405.2099 0 0 0 466454.2327 484832.9425 447119.1848 340038.1029 841733.9164 814002.6152 2442058.196 472017.9011 521573.5379 384860.2973 752884.5758 0 754483.0147 339405.5961 455670.4712 3696512.065 368153.4411 457701.1949 0 2747909.794 517943.8192 574573.271 651377.3125 0 1187810.667 1064831.264 0 0 0 0 0 0 0 0 427517.9573 0 2912003.184 0 0 1220524.434 0 0 1590463.921 268657.7782 0 0 0 976538.3435 510202.3674 0 2216866.169 0 0 0 1346380.748 1000170.999 278779.3697 0 0 447957.5873 0 0 587738.0373 2930359.181 461285.149 701252.4511 0 121095.9693 201563.8779 911480.1067 0 170983.2401 679607.489 475463.2197 0 0 0 0 0 0 0 0 460504.0072 450822.0963 742455.2558 481589.7073 781724.362 0 665132.516 8309321.151 570221.5949 521761.375 798912.5473 0 429831.7808 516147.4325 0 550407.1117 473680.7116 422539.4405 0 0 0 0 1728183.491 1562759.053 469581.4026 1063226.312 2269527.153 924858.6519 814335.8693 510547.2402 861287.154 385794.8061 1998572.141 445554.883 461796.7785 0 424294.7654 462358.8045 606204.6389 535661.3922 0 0 0 0 0 0 0 0 0 0 0 0 806777.241 1051019.145 0 698017.8705 0 712335.8939 742401.0773 2150322.927 931070.5064 189181.8714 0 5668652.902 0 0 0 510986.9418 250964.718 772907.7456 158211.9367 839030.9929 2156328.162 2259590.103 696203.1662 0 1689521.65 92400.13445 1256609.342 481672.0876 496744.3414 2892701.487 3554701.845 131719.5946 223045.19 0 0 0 615937.449 C01028;C02627;C16741;C16742 N6-Hydroxy-L-lysine;2-Deoxystreptamine;L-Hydroxylysine;5-Hydroxy-L-lysine;L-erythro-5-Hydroxylysine;(5R)-5-Hydroxy-L-lysine;allo-Hydroxy-L-lysine;Allohydroxy-L-lysine M+H;M+H;M+H;M+H Multiple NA;NA;InChIKey=YSMODUONRAFBET-UHNVWZDZSA-N;NA 163.1078 182.1 3;3;3;3 163.1093_268.8 46612.51661 22934.86956 72856.88391 10779.03995 126252.6775 147340.5257 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98668.05285 120134.3502 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 113088.0832 46166.92974 171957.9015 354028.2933 117841.3482 40821.64251 53678.47353 0 604781.9164 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210819.9498 0 0 0 0 0 0 0 0 0 0 51637.75065 50262.13176 123905.3687 225330.5276 0 76828.45315 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238435.3112 0 0 0 301924.3713 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259239.6493 0 62456.13948 0 39321.57087 0 0 0 0 0 0 0 0 0 0 0 0 0 197853.5444 0 0 0 0 0 0 0 0 0 0 0 0 193158.4709 328565.6418 0 0 0 0 0 0 0 0 305449.5949 0 0 107723.7598 47672.48403 176332.7179 36309.94831 C01028;C02627;C16741;C16742 N6-Hydroxy-L-lysine;2-Deoxystreptamine;L-Hydroxylysine;5-Hydroxy-L-lysine;L-erythro-5-Hydroxylysine;(5R)-5-Hydroxy-L-lysine;allo-Hydroxy-L-lysine;Allohydroxy-L-lysine M+H;M+H;M+H;M+H Multiple NA;NA;InChIKey=YSMODUONRAFBET-UHNVWZDZSA-N;NA 163.1093 268.8 3;3;3;3 163.1096_63.5 3340410.1 4776316.479 4390956.711 5331971.497 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5719218.727 6143510.195 6587822.566 10065865.09 7519738.42 7903052.02 1431592.492 1916733.189 0 0 0 0 0 0 1143532.631 0 0 0 0 0 0 0 1365003.615 0 0 0 1437753.543 1594388.177 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1316044.019 1192357.528 8175009.973 8718216.519 9355064.331 8070998.846 9068613.473 8034530.63 3464990.444 970511.2843 0 1715782.97 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1054463.142 942687.1476 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 548377.9032 7919183.448 8614099.675 8228464.665 8914175.363 7609984.063 8885155.135 1574764.416 1641008.774 0 0 1796044.52 0 0 0 0 0 0 0 0 0 0 0 0 0 1097778.355 1588262.519 1640732.018 0 0 0 1289297.404 0 0 0 0 1211101.193 0 0 0 0 0 0 0 0 1254884.199 9106192.814 9804386.101 9024909.674 6761738.746 C00318;C15025 L-Carnitine;L-gamma-Trimethyl-beta-hydroxybutyrobetaine;Vitamin BT;3-Carboxy-2-hydroxy-NNN-trimethyl-1-propanaminium hydroxide inner salt;Levocarnitine;(R)-Carnitine;(S)-Carnitine;D-Carnitine M_[+2];M_[+2] Multiple NA;InChIKey=PHIQHXFUZVPYII-ZCFIWIBFSA-N 163.1096 63.5 2;2 163.1118_22.1 671224.6947 582644.0857 578402.3799 836438.2426 557197.9466 541847.0822 6361644.695 7843651.356 5631013.847 4710016.717 4013075.26 2381699.267 2539639.883 5465906.417 6286745.003 4834196.825 5188947.825 3030830.682 2843266.636 6919750.34 3450859.345 994761.9972 6839739.526 7783535.825 554026.3481 473655.8527 738533.8489 2408495.514 1346768.846 2697735.765 4209323.409 6565715.352 7878837.929 11065064.95 2715924.238 3852522.301 4500922.812 3016981.841 3972457.724 4030092.721 6977441.933 5652622.27 4731078.916 6774547.129 461213.3419 590294.9435 435368.4258 434178.4247 1066378.203 829360.4401 86196.27279 29499.067 55592.61219 85705.81757 6832826.644 7277070.907 5589668.564 6268456.638 2217653.756 6081155.532 3862110.746 5378679.879 7630009.215 7096009.544 3853972.655 3538673.91 3042429.736 1998919.798 1995482.887 6148331.866 6248502.284 5359262.451 43138.22336 74729.10926 5423153.108 4759038.21 2744728.764 3421117.186 3511133.287 5093847.972 7970358.58 8175875.021 3648572.148 3661126.765 4984560.82 3323595.454 4098307.436 5480838.672 7651220.068 7715723.429 5082665.788 4401020.799 44973.4229 30047.97528 0 3321.971172 320036.3814 0 0 0 0 0 6715502.006 6041252.571 8417882.722 5711902.944 5672490.6 4742537.254 4621497.606 4663841.221 4170287.095 5864632.659 4273089.835 3591544.386 2627452.531 4644870.182 5342735.485 4869412.661 4353066.156 5602763.091 0 0 6357177.573 9348353.941 5117808.795 3785101.019 6034341.019 5727200.069 5751818.392 4906937.237 5209847.355 3557030.427 5888179.944 5815306.406 9893698.53 5347888.676 5947980.029 7091565.248 7996481.268 7657445.505 0 0 0 0 0 1824118.812 1505094.793 1565224.343 1441151.199 1453258.769 5658782.248 3877575.568 6754254.051 5163294.976 2628025.019 3672584.453 1800225.901 4870400.65 3162557.552 4680864.212 3284582.195 3762506.578 4065827.927 2998183.041 7097712.156 2693202.125 1489255.485 1458506.441 1481051.795 4656460.251 4336851.484 1361778.75 4098557.692 4805455.399 2736096.933 6678631.631 3902169.961 2470917.632 5039050.226 4180833.44 2763110.474 14010692.71 3753412.048 5114584.423 6822663.143 1418892.032 1434228.36 1426055.333 1466651.495 2636797.318 1471219.74 - - - - - 163.1118 22.1 4 163.1158_64 140982028.6 158157948.3 152203841.3 160515508.1 11151943.86 9217177.849 2769244.094 2177104.961 15909908.85 3425522.473 4267165.634 4566348.381 4022562.672 5334100.361 5252207.211 2379566.777 3221447.191 1740194.763 5048815.521 3652140.417 6337479.404 3414548.521 5498106.218 4907684.191 10794732.68 11671019.13 10183433.09 12421815.27 2093408.037 3205755.62 1773020.201 4477434.054 4440885.511 7519000.551 7886663.879 5362964.718 12729324.27 3924560.501 6926440.717 8684170.006 3441254.85 3616973.864 4408800.721 3897146.385 12154196.23 8363560.445 164813303.1 174176159.2 187963097.3 214449566.9 152976119.9 155029214.4 17357967.08 17779707.47 7177794.156 7621478.179 9889561.835 5130926.216 6895918.178 8912638.726 10600203.37 6928347.677 9907765.528 4803937.901 2586300.795 4043548.06 8856757.95 7757520.865 18065825.69 5104487.155 6027768.094 3823412.795 18280312.94 19312160.19 8612016.971 18955104.04 9583986.218 7190970.743 9644813.791 7768857.415 6984642.267 4286462.014 5139908.157 5186659.759 7622338.524 10362854.14 1881822.217 5273488.412 4648797.343 3352949.887 7009676.667 7239684.705 12639245.66 12064844.24 165410741.5 172912702.8 197315868.7 174192148.7 174622029.1 182267797.8 17107502.29 16856369.76 13648257.88 20748010.01 7017776.122 7982725.584 8423782.606 7264543.563 10270310.38 26806737.01 9621569.817 4019888.125 6673912.607 4161662.146 7982093.375 4943017.519 6251020.029 7066097.821 9342701.21 7818795.159 19093465.64 18151004.82 5982961.278 5441391.889 2811348.879 6901837.714 4879354.756 10220649.51 6292666.95 4293950.15 4097885.975 6749766.887 7535561.144 7005810.782 3873391.539 4411123.906 3694919.017 4751755.453 6093463.451 4140591.903 11834740.13 12246275.94 169365508.6 189283955.5 181921287.3 168826380.5 150072372.7 160320964.2 16129667.85 16716656.78 5378232.172 8301136.69 20321964.13 6177767.648 7471137.296 2885711.528 3450553.917 2093442.849 2071636.247 8025070.614 4087663.09 2386725.037 1645081.923 1490142.238 1284256.871 14213479.13 5616879.365 14431072.38 15875071.1 1103271.865 1668618.095 3358892.046 9196226.604 3288077.319 4891632.253 2706672.067 1201395.511 8230062.794 1789683.835 5352649.274 4845687.413 5919491.644 2868305.181 20210782.32 1373261.37 10390987.7 11086465.27 161488047.8 177782924.9 194784364.7 109084284.4 C00318;C15025 L-Carnitine;L-gamma-Trimethyl-beta-hydroxybutyrobetaine;Vitamin BT;3-Carboxy-2-hydroxy-NNN-trimethyl-1-propanaminium hydroxide inner salt;Levocarnitine;(R)-Carnitine;(S)-Carnitine;D-Carnitine M_[+2];M_[+2] Multiple NA;InChIKey=PHIQHXFUZVPYII-ZCFIWIBFSA-N 163.1158 64 2;2 163.123_38.4 9614289.205 8321658.164 7020594.202 8490049.808 6123335.617 5157211.717 0 0 0 0 0 0 0 7291346.141 0 0 3187345.625 0 0 0 0 0 0 0 6183392.764 6646113.919 0 0 0 0 1562349.971 0 0 0 17786120.47 0 0 0 0 0 0 0 0 0 5927162.616 6533245.193 9487504.745 8166567.943 11220133.33 13784542.37 9294642.835 9957644.543 9171229.852 8143025.426 663377.5319 918913.9479 2063534.976 4403292.187 12414854.93 0 695179.9902 0 1489557.094 1781093.535 665401.6914 686543.5112 0 0 857588.5784 0 660774.8312 0 8441735.583 8953714.029 1480013.695 0 1562446.756 0 1701333.227 0 0 0 0 0 0 695318.298 0 687319.6349 1000474.544 0 0 0 9397468.372 8798946.169 12829082.28 10421430.49 15334369.88 11649601.07 10914410.28 11403257 7973620.57 7765062.268 0 0 11712052.16 868556.536 0 0 142994.2417 0 538916.7555 3474005.274 0 0 474002.9951 164925.1413 0 136152.6959 2975828.174 0 8825094.014 9402549.133 0 0 154757.413 3490705.104 476403.5786 0 0 79813.36834 190649.0252 582135.4576 3471668.337 48865.44307 0 147232.357 10738513.27 0 196478.4837 0 8311473.798 9625548.03 10663124.09 9209894.501 13192594.44 12645380.89 11275320.74 11229234.19 8202072.405 7703935.653 1100343.141 0 1079147.07 0 0 0 1087525.38 0 0 1117011.469 0 1138796.92 0 0 0 1230106.546 1915040.915 8129077.35 8551284.67 1627119.636 1106903.238 1149670.949 1525890.881 1098640.728 1131279.288 0 1130277.442 1117514.039 1109154.673 1127508.612 1107367.427 1092678.082 1308659.193 1471607.544 0 8457228.452 8655020.017 10622772.25 12515872.31 13425019.83 15479443.75 C16150;C16150;C16150;C16150;C16150 Nicotine;(S)-3-(1-Methylpyrrolidin-2-yl)pyridine;(S)-Nicotine;(R)-Nicotine;D-Nicotine;2-beta-H-Nicotine;Anabasine;(RS)-Nicotine;(-)-3-(1-Methyl-2-pyrrolidinyl)pyridine;(-)-Anabasine M+H;M+H;M+H;M+H;M+H Multiple InChIKey=SNICXCGAKADSCV-UHFFFAOYSA-N;InChIKey=SNICXCGAKADSCV-UHFFFAOYSA-N;InChIKey=SNICXCGAKADSCV-UHFFFAOYSA-N;InChIKey=SNICXCGAKADSCV-UHFFFAOYSA-N;InChIKey=SNICXCGAKADSCV-UHFFFAOYSA-N 163.123 38.4 1;1;1;1;1 163.1329_15.5 12887496.62 2709387.767 18306164.59 16843882.13 2139212.856 2525573.495 3759381.348 1803353.334 3459461.079 3509788.321 3254811.318 2990342.162 3554895.017 3668268.476 6467144.316 2397369.68 2391520.297 1436094.659 3453346.583 2229172.502 2848222.216 2801289.22 2413244.821 2768237.641 3903154.641 2620429.284 3319565.564 2663334.282 1889212.483 4167902.735 3977029.329 3269769.776 3366387.047 7246243.053 3192066.771 3178960.725 2785527.742 2987857.841 1779701.441 2986731.341 3248867.011 2546378.264 2984494.93 1873281.431 977959.6545 1837017.161 17105276.22 17203726.86 1075540.302 2103308.693 16647386.82 17632989.12 3365673.595 3728368.704 3246378.585 3860877.161 2307478.206 1823011.529 1792480.224 2568724.02 2315996.724 2105672.069 3391931.534 4736616.958 3613235.846 1711709.806 4478416.565 3070339.931 3508244.44 2723044.816 2301248.265 2864860.457 7680678.237 7715064.954 2246042.914 3706810.286 3011890.024 2837571.74 2249145.091 2200799.237 2485888.437 2179243.771 2049743.665 3778677.039 2794277.748 3267674.88 3909338.165 2264654.331 2053755.235 3430228.778 2688966.808 3270824.297 2877450.909 5684413.785 18801571.26 19011111.18 2361776.13 2381480.764 19091108.1 18074253.67 1976124.444 2305203.615 2627939.858 2817620.686 2808282.829 3765920.54 2958738.605 3360997.697 2733022.699 2776845.627 3038522.177 1526869.168 4021546.728 1800034.639 2826030.291 1915762.533 1381547.044 2706582.22 2817169.696 7875155.023 3966687.462 4521701.07 2557615.947 2973569.953 2506154.835 2694298.394 2284401.118 4040755.83 4607451.811 4714659.841 3545278.976 3611703.986 3196321.978 3134934.292 2653528.111 2986014.989 1968787.983 3847021.26 5663833.414 3036215.875 2500962.669 4315090.772 18025427.65 16908998.59 2490060.873 1270965.269 15587280.63 16844927.01 1534542.849 2644828.46 3094322.149 1955831.126 1687143.403 1947930.265 2685481.305 2522484.208 2849999.247 4705657.253 3172102.72 5012663.069 4723729.548 4640542.838 2837262.205 2560672.024 2569655.646 3018307.969 2793239.744 4177549.928 4548204.872 3385413.528 1874732.027 3759508.974 1792514.725 3221018.198 2904530.007 3103813.784 3989374.104 2797277.345 2407505.663 2940670.765 3027407.178 3495211.682 1843703.01 1851872.406 3656293.274 2758622.706 3004387.266 17163869.05 18528540.76 2437260.338 13806824.49 - - - - - 163.1329 15.5 4 163.1329_164.5 6210364.755 2311977.316 3439443.107 2213996.038 2007442.551 1798588.64 2352465.243 1409110.073 2136587.278 613039.7806 1314134.961 2831928.347 2108962.572 7315110.051 6574621.541 2445679.489 3015848.576 2457105.273 1235439.465 2107239.435 1198181.246 2384119.179 1619199.905 1627919.835 2254061.96 1689522.454 1612079.454 3963731.968 3401641.188 2275315.575 3048746.939 1410055.498 1958335.015 2527705.234 997911.3944 1482422.213 1574489.955 1295569.534 1907400.532 2531996.828 726077.184 1778028.99 4296317.589 1553472.096 855449.5983 1952091.726 1548055.153 1222909.704 1523446.644 3284538.781 3575549.84 2423748.71 2988130.098 2175899.608 6551490.233 432252.2421 3638897.155 2107995.889 2572976.417 3644827.239 2121709.379 1999543.386 1252378.184 3973221.249 2439271.635 1231158.587 2737197.307 1244835.57 1099256.638 1459857.543 1877263.212 1692975.031 2664403.18 3143278.181 1909798.671 1641661.877 6494057.468 160358.1224 4378268.66 5030713.88 2450828.484 1447197.906 2171527.681 1628860.289 253953.3728 1800766.715 452775.6784 1476269.262 1648202.486 1630404.853 1565295.874 1267431.565 1976612.807 1215650.032 3655838.811 2738943.048 3050189.953 2340270.64 2548292.731 1845204.825 2523044.67 2631884.804 1835048.29 0 1727037.423 0 0 1230131.422 3912904.491 4317879.644 4223238.974 2739120.973 4106292.798 4069204.5 5137058.792 4249668.392 3178456.413 1548345.443 1902807.531 1583580.348 2614787.638 2870257.394 1785011.655 1455043.363 1172861.121 1127796.105 2477107.279 4226029.779 4054267.217 2570012.417 4033327.212 2381469.395 0 1361611.46 1722314.236 3499141.792 3871883.899 2119458.192 0 0 3852687.898 2151383.501 7268829.601 4442726.288 2428738.399 5351400.668 2508820.942 4159167.158 0 3725681.839 2425308.241 3071843.762 2168671.562 0 2369695.668 1412089.537 4214800.585 3183297.507 3230821.674 2014028.355 0 2486817.713 1528052.475 2648175.609 3064932.413 2221247.122 2169049.836 4307496.917 3861253.769 3320378.308 936204.8284 5081239.053 0 4707190.488 0 2815783.336 0 2909173.654 2531551.418 2388019.902 3199529.225 2404002.429 4612396.096 4461088.191 3949936.123 389083.496 0 1637683.749 2842360.695 0 2610586.868 - - - - - 163.1329 164.5 4 163.1329_288.4 16526803.7 10740669.22 7109483.021 3882579.005 4446809.362 7733575.339 4638781.719 6605031.809 5491819.414 6477919.006 5121701.721 5900507.95 7282866.55 11977936.67 7737909.515 12794359.46 5738791.127 5850862.018 4695534.905 3797826.331 6464635.736 3526236.16 3431518.944 2565552.037 6015419.413 3323807.682 8033582.118 9114955.846 10445910.38 12544038.12 4624297.614 4764135.373 4909236.016 5195453.511 4397523.947 4773938.587 5253093.363 4043095.119 3865234.701 6435219.508 8200496.736 6508063.992 0 6550931.275 5201120.978 4556461.867 1252601.047 3557377.853 0 3649536.278 7918886.341 7200760.037 1147694.682 0 0 14221627.04 5991030.673 9703404.731 8548889.71 10751077.79 0 2461577.078 4159595.321 0 0 2770977.205 5743024.536 8239930.654 3748349.859 3663225.308 2672951.063 1125071.457 2389639.9 0 7284042.382 0 14174456.73 5261263.724 7985911.157 10081925.04 11810094.9 9656381.883 0 5021725.917 3497219.318 3186045.402 4727522.961 4300075.709 4299031.755 4404300.327 5911643.393 5845427.828 0 13359792.48 6846252.344 8395967.817 7779886.504 0 0 0 6168505.092 3742797.327 6117532.666 3413926.93 3954582.037 5008144.571 4042702.793 5027554.786 7697069.933 8631894.036 5108265.386 3159650.682 10074526.81 9273138.935 9574023.001 0 6258321.561 3271621.165 4162016.849 0 5474964.449 6282830.721 2646515.444 5070554.593 4532419.926 0 8531150.757 12187916.4 9280468.185 5951960.54 11802976.18 5878657.58 5799265.459 0 2575514.016 4681733.065 7210670.096 2929007.189 4188441.018 5883345.033 7851228.077 10013278.49 11229854.2 10439022.47 10852831.82 9862421.228 0 6436111.676 7007993.182 2972591.997 2069007.364 4562647.095 0 4320717.129 3549520.007 8639767.715 7673254.639 9492138.981 9132207.134 8099439.244 5832232.866 5782517.804 4039370.695 2498120.533 3582332.046 3174743.87 3751425.588 4110798.448 5839228.73 8678005.768 13469498.07 12348813.87 13229458.26 4601930.344 5468683.539 6135218.597 6748899.306 5531703.673 4287802.298 4551793.011 5259719.185 5521799.804 8273272.761 11523335.02 9895703.44 10405037.45 6860800.647 4737733.861 5396025.358 3168412.458 6228818.114 - - - - - 163.1329 288.4 4 163.1372_30 0 0 0 0 0 0 2201963.26 4477991.628 7510746.031 1016402.446 0 0 878400.0878 920278.9275 1824161.333 0 2026893.525 2133181.469 0 3104368.094 0 0 793687.7509 4367530.417 0 0 0 0 1687881.803 9633025.971 3506848.956 3694781.825 2216288.897 6324337.553 0 13217459.03 6336318.113 1273870.585 683180.704 4214929.161 0 2138977.477 1369058.283 5314851.363 0 0 0 0 0 0 0 0 0 0 1257620.319 0 0 553497.4603 0 4699208.982 0 3149971.257 0 0 1260713.204 0 3328235.061 0 0 3847714.792 5575539.532 1215689.722 0 0 1500428.719 3491710.476 921205.9089 4444360.646 0 5211692.351 6490124.569 10994202.22 0 2991526.357 3896149.707 0 3193513.242 2626883.51 2139433.319 3768789.435 1756459.827 0 0 0 0 0 0 0 0 0 0 0 4125811.522 5196098.618 5700967.602 0 3433876.176 0 0 5818895.328 0 3210903.136 1798701.554 696348.9205 0 0 1656395.204 0 0 1572662.003 0 0 5816128.496 10155758.07 0 0 0 2194174.057 8435742.554 0 0 1078975.641 3511188.727 767838.3287 9047331.912 2364124.147 0 2533825.714 0 2057447.89 0 0 0 0 0 0 0 0 0 0 4222711.858 4483953.313 6922509.93 3144935.886 2162773.178 4875117.691 0 0 2097046.167 1578001.033 0 1721639.957 0 0 0 0 0 0 0 3550394.727 0 0 1175986.988 0 0 0 0 0 0 0 0 0 0 0 1016207.999 0 0 0 0 0 0 C10575 Candicine;Ammonium (p-hydroxyphenethyl)trimethyl- M+H-H2O Unique NA 163.1372 30 4 163.1482_16.7 1511230.755 4255537.329 423015.1028 58068.86812 4475444.022 4225720.963 0 4017492.82 5910643.382 0 0 0 0 0 0 0 1500374.487 1728014.781 0 0 0 0 0 3555764.333 3869487.046 3903965.954 0 0 0 0 3174091.668 2892689.74 0 0 0 0 5698824.739 2950202.988 0 0 0 4304916.531 1073714.143 4783296.574 3937175.204 3923306.841 0 395970.0298 3681077.383 4149225.545 176842.9799 273368.0841 5189895.71 4941159.721 1336119.113 319833.899 219267.2925 322260.6504 326802.4641 312095.16 337553.9302 1228940.675 204431.693 772234.8218 404516.0218 316219.1091 312180.0199 296340.9824 305012.3758 2356128.912 282077.6845 165225.6213 4702561.873 3787796.431 175840.7485 234515.9303 309595.614 430487.5709 272564.1271 2080792.163 3568137.622 6117614.953 196218.3822 219814.2567 269220.4063 210103.2291 1351113.171 219415.6967 288250.3363 2231273.878 295276.8153 175643.4794 4450310.03 4673864.351 299906.7064 1181619.424 4390813.598 3796347.9 658521.1921 430833.6517 3665209.464 3928033.756 1792998.016 344837.0328 2526733.053 390489.9991 2424543.011 408076.9678 416336.1374 389480.0438 412308.2034 595056.6194 0 1254112.419 363461.8459 349044.1892 330871.6995 380902.2056 402085.816 1131736.835 3735640.244 3749407.762 347871.1659 6886437.418 359698.4784 337415.9111 369432.8808 403030.5441 376457.3051 322988.6533 377711.8625 387365.4928 449227.1215 353974.9412 8707096.035 362023.7988 352292.4444 1297712.404 306915.9318 376560.6323 3995291.872 3441060.044 646913.7928 574214.3852 3573353.672 5231558.686 1130494.275 663269.3183 4737788.192 4712244.864 1571127.536 1433634.665 413852.9541 275052.5947 208404.9505 263513.4707 246654.1339 279034.6996 911555.5115 789448.1395 260127.7561 283242.5645 265371.4207 1836269.41 0 247057.44 215654.4059 4739064.604 4446018.976 236362.631 258485.2835 421143.5398 235526.7705 172918.5852 156191.7796 0 233754.5088 272155.189 349362.826 295259.9433 271933.542 201977.1884 252243.9791 317377.1118 360208.4464 4494861.742 4973910.765 273960.355 364602.9974 5698002.623 5416899.882 - - - - - 163.1482 16.7 4 163.4909_263.4 2955447.689 2741446.439 1641452.235 535569.4632 985804.8811 232778.154 877910.9513 1001310.362 0 316033.2957 90940.26298 526637.5336 918148.9648 386824.334 0 0 753331.4216 0 353066.9945 0 515755.8093 0 0 839792.4901 112062.9974 499719.3557 1756714.564 0 381655.0964 0 0 1318501.061 0 0 0 0 550680.124 738874.6191 473715.5625 0 237274.5611 651894.8537 0 799520.3762 0 0 234956.6069 729573.538 249408.2013 429193.5058 384690.375 1391517.216 1184229.21 419143.8903 502463.5849 409768.2488 805699.1395 0 476096.1427 0 339411.5991 1844767.704 998893.5053 1906159.707 0 413809.9381 0 1259862.69 417736.8435 1255600.594 0 0 103306.528 239370.2682 0 0 0 0 0 904805.6726 0 2187925.09 382888.3204 478414.4557 0 657796.483 0 0 0 0 0 0 0 0 258238.8498 799462.5434 610689.4265 53416.3626 220061.6756 695168.1378 170091.0243 26210.35693 1747568.462 0 0 1525811.49 691800.9983 1574498.339 0 0 1354552.915 1406446.595 504295.3397 0 0 0 288328.1885 0 0 0 132899.9851 145821.3997 0 0 628637.3673 0 0 0 0 0 0 169108.4402 0 0 0 0 0 1490577.592 0 0 0 698006.1936 390294.4124 0 919488.9254 499080.2905 0 329854.9762 452811.4566 530732.4148 1451768.15 0 0 1075089.305 0 0 1750630.253 0 0 0 0 0 0 0 0 0 0 123947.6676 271861.824 0 0 0 0 0 0 798620.3222 0 0 580040.014 0 0 0 927744.4093 0 0 0 0 138069.4813 44469.75121 1459064.329 0 C18341 Sodium L-ascorbic acid 2-phosphate;VCP-NA M+2H Unique NA 163.4909 263.4 4 163.491_173.4 792808.0071 6209817.137 5612874.413 3202575.697 3002806.481 692289.094 0 2601511.577 0 3458081.438 2201213.247 0 0 3159775.359 0 0 4921759.727 0 3438805.007 0 768552.7344 0 0 2250058.259 3009293.413 1109437.352 1894912.39 0 2897593.687 0 2278956.566 0 0 0 0 0 2484217.848 3189291.997 2279788.405 0 1632242.125 4967441.02 2646146.303 2767559.721 0 0 592234.2649 4734627.591 2525775.061 689730.0917 750468.2102 3171587.021 2360565.49 1089896.627 3224622.168 1913627.106 3017779.877 0 1814519.416 0 4347021.779 3326202.569 3682116.077 4450217.42 0 3650011.544 0 5066577.171 3977935.266 3174840.644 0 0 304931.5689 457972.7661 0 0 0 0 0 2532795.388 0 2492671.376 0 1897812.262 0 2619661.32 0 0 0 0 0 0 0 0 736938.6799 1073015.512 5020656.703 282975.6841 3882046.044 1241285.875 1434422.132 416328.7717 4242478.573 0 1860708.61 3595243.36 5006842.427 3843079.696 0 0 1284675.891 1140099.14 4533452.949 0 0 0 1429794.139 0 0 0 503179.8007 1039262.813 0 0 4538740.124 4019096.713 0 0 0 0 0 2135905.214 4369926.698 0 0 0 0 4299155.958 771949.9209 0 0 4545921.815 516851.752 228163.6957 1084833.257 1805758.204 0 346321.0024 379671.8157 1974481.993 4791500.795 0 0 3834385.911 3858422.111 0 1299728.567 0 0 0 0 0 0 0 0 0 0 1398825.719 967497.1275 0 0 0 0 0 0 1939484.815 0 0 2784391.335 0 0 0 1207542.743 0 0 0 0 1918288.811 2355527.129 8137391.046 0 C18341 Sodium L-ascorbic acid 2-phosphate;VCP-NA M+2H Unique NA 163.491 173.4 4 163.5244_193.4 0 0 0 0 0 567408.577 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 718963.8944 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 650525.5117 476760.4353 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356113.8091 0 0 814118.9107 354371.7741 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350189.0198 0 0 0 0 481581.4443 0 0 0 0 0 0 0 0 0 655824.1144 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378893.4348 0 0 0 0 0 0 793309.5204 0 0 0 0 0 0 0 484976.3191 0 0 356500.4847 615160.3633 0 768732.3373 207558.3333 0 450543.4331 0 0 0 0 0 432216.9847 342167.1935 0 0 0 0 - - - - - 163.5244 193.4 4 163.5635_112.6 0 0 0 0 2711667.038 2599363.904 0 867968.8619 1521205.353 4577302.217 3716326.48 4539690.325 1991128.725 0 0 2955644.691 1167868.439 0 1026673.533 0 4162670.343 4664808.425 1101511.606 733022.2931 2931800.047 3582139.825 0 4841389.287 3007390.74 2563897.078 0 1444677.774 3089624.068 0 0 0 7475575.383 2748125.204 1318122.825 0 1054995.977 5092095.469 5327950.203 3612928.542 4279333.62 3793043.673 449061.6063 523856.8943 267656.9409 680699.7703 454809.5962 844223.7198 1602234.889 1138878.478 0 1269582.874 1503302.408 0 1036983.727 4177891.788 0 0 0 1324262.512 2613523.869 0 1527793.44 2806648.438 3146479.978 2729968.668 1600466.029 2425194.187 876975.9736 870495.0566 3459330.947 3145782.46 0 1890394.016 2491268.152 2646099.019 1952724.82 2283074.756 6456796.473 4380652.996 925780.1177 8809454.898 3021352.996 2120179.389 2457747.266 5091473.302 2124558.762 0 3808945.439 3331629.962 774548.8214 811172.2965 0 272041.3851 366948.2033 467582.8107 614343.8206 564807.6952 5042734.007 1530530.452 3879834.384 1380374.541 1887970.081 1295742.547 2474223.317 5533578.038 1849739.107 1980820.674 5130261.752 3715058.998 1737041.935 1845504.339 1509865.641 2337050.928 3185298.642 0 567167.4994 484221.3719 3304140.811 1991187.321 3000305.466 2016018.927 2149653.655 0 6981556.72 4600791.346 4602161.027 3143758.457 4993660.575 1831281.63 8537154.192 2234419.891 2864262.042 1904087.175 3680798.567 2156522.163 2667111.07 2337966.775 492734.1797 508900.1668 530534.6576 374166.6326 542540.2983 590231.6266 548727.6783 643065.2684 2670205.916 0 991038.4541 583351.6733 741814.1596 3343897.313 0 2201475.917 2931046.196 3357265.887 3064019.208 3449317.544 3214902.227 0 2175924.646 3480831.433 2368675.585 597858.3418 615515.2913 2807127.757 4506050.309 3919233.954 1257311.211 4415946.105 5638974.548 6690391.355 3086031.267 2645671.816 3392954.034 3767182.009 8285104.644 3865286.643 2394721.093 4528165.941 2090707.695 2816874.235 2409734.812 622611.0647 587535.8092 483240.3253 516516.9456 - - - - - 163.5635 112.6 4 163.5976_29.9 0 0 0 0 0 0 4679881.887 7904626.399 12132703.89 2976175.757 1410835.996 0 3148097.17 1465815.249 3422311.486 932755.3771 3336070.955 3441816.137 3508388.842 6208495.477 0 2447945.687 2228951.898 4632648.994 0 0 3191046.451 0 2375120.294 3826652.629 7143997.205 5018824.458 3552653.665 12410146.16 6187459.767 7846921.679 11779004.72 3293405.653 2237512.143 5450029.11 978083.3341 5263470.734 3955435.498 9837882.226 0 0 0 0 0 0 0 0 0 0 0 0 0 2885494.76 0 6356300.439 0 3480360.398 0 0 4450733.191 0 5513929.335 721094.2669 0 4673115.963 4454485.911 2898725.402 0 0 4443829.405 7637316.124 2783964.244 7429943.045 1378754.377 7808882.709 7862715.866 16990985.34 1501210.45 4852866.777 6668434.411 0 3784189.693 4129636.52 2302146.574 5879686.419 3893718.719 2127010.019 0 0 0 0 0 0 0 0 0 0 5746918.916 7747348.433 7824944.104 1503474.671 3966242.041 0 3349378.878 8798831.461 0 5782201.145 3466211.677 2620714.26 0 3974762.643 3747774.342 0 0 3260283.068 0 0 9241489.189 11650909.76 0 0 0 3890308.664 12399296.68 0 0 2886390.827 3387671.046 3591265.123 11885453.43 5342431.119 0 4604680.696 0 3973433.365 0 0 0 0 0 0 0 0 0 0 4358374.002 8158131.104 9547824.457 6939902.981 2788263.85 7605804.366 0 0 7021983.191 0 2396124.83 5419944.651 0 0 0 0 0 0 0 5955808.062 0 0 2988623.47 0 0 0 0 0 0 0 0 0 0 2370265.957 2364506.71 0 0 0 0 0 0 - - - - - 163.5976 29.9 4 163.6008_28.9 0 0 0 0 0 0 174312885.8 295412613.1 470256111 89701697.09 31343061.71 0 119758279.8 53594521.24 169136241.9 30129692.12 113484888.6 131136879.6 101750995.1 234425665 0 68950830.59 66797566.32 320415353.7 0 0 63431906.87 0 96558191.09 125712955.7 278602925.7 235492303.6 159018393.9 551967471.7 150091241.8 204996552.1 469201914.6 150377499.6 60412966.47 166265626.8 36472183.03 183257214.7 124726076.3 374063154.1 0 0 0 0 0 0 0 0 0 0 91323760.84 0 0 93489000.02 20837487.71 294735669.4 0 185014125.6 43936473.38 0 145563044.6 22198767.3 229058539.3 78527476.34 0 228479547.5 149116987 138542967.9 0 0 160632926 293926788.9 123100257.3 307947909.4 76572068.21 327307263.2 368462558.4 682111581.7 74437376.96 180850686.9 302068642 0 216155161.2 234239287.3 113774753.2 255942462.2 159111796.7 114335646.9 0 0 0 0 0 0 0 0 0 0 248252156.2 326002692.7 341255617 58408244.98 202646325.9 67488546.3 94843363.38 375138280 0 239682300.2 129996704.4 119369231.3 38759618.98 113142018.5 163834220.2 36059698.36 109550714.9 143850710.3 0 0 382251262.3 541734613.7 0 66727533.04 43294165.25 174950323.6 487183681.2 0 64299901.53 123953785.1 133522746.5 120438765.5 477389832.7 210717583.7 65965992.8 203407938.3 33545926.34 166391537.5 0 0 0 0 0 0 0 0 0 0 292544613.5 365288504.4 483393717.9 284026537.2 142193495.1 335468289.9 129749950.4 185608632.7 278801648.7 199248098.9 115042130.2 249716437.3 1540978.615 332181168.1 144226211.8 57374475.74 39209994.69 0 0 307469351.7 0 5189093.422 146443982 41803391.46 9186601.552 155972280.4 46027485.81 0 0 7488119.231 0 0 57138995.03 98200816.46 165910190.4 0 0 0 0 0 0 - - - - - 163.6008 28.9 4 163.965_12.9 0 119044.5277 154811.5259 137171.9969 121793.5747 218659.8604 207663.6724 232917.312 152516.3471 135343.7472 148299.9302 165434.7669 147463.4613 0 144439.1404 110990.1777 138210.7687 146521.3689 135221.6557 158815.1344 106248.7673 118220.8358 203067.3521 114686.1439 191845.7207 160931.293 213544.5092 108110.5212 141263.199 118190.8807 0 252803.6092 196266.8538 183845.6021 210794.8943 157086.8294 107041.2265 239741.0929 181667.9718 165609.6701 129397.1798 197768.2957 158808.32 191956.7388 251377.5517 218260.0817 173713.9924 183555.5637 163142.2854 150213.2195 169121.786 151123.3132 189459.7081 155549.5893 199178.0229 210185.2025 198663.6504 186751.5925 203973.2912 204549.434 202310.0557 194155.2312 165405.4612 133040.9045 37314.98267 95144.39904 233879.5843 196196.0968 176682.2137 194924.0192 145875.2798 122115.705 162691.1523 194503.0356 171362.794 189965.6055 164013.5915 207139.3873 188508.8688 187246.7331 183119.3667 162595.9705 147223.7962 177249.0665 164136.8062 130870.9568 189981.2518 195424.2122 145136.9695 223196.7397 196479.3603 197578.5136 148572.9645 172312.3295 65804.79573 157212.6617 164551.4334 160047.2804 124092.7389 150795.4844 167030.3767 160498.0492 169582.1864 150768.7438 164997.2481 200174.6167 159219.1732 223528.8545 219271.5937 156126.6106 179185.0049 155285.7697 188064.1315 218565.3044 133339.4416 239371.977 204515.9191 181863.7261 154683.4713 196586.5055 175261.3639 190910.5115 143850.1644 179609.0332 139338.6564 110132.0643 171495.6193 115521.765 204269.3121 147210.7689 125873.7426 147940.1909 163687.387 164568.9753 169707.8245 178155.2826 184460.9523 183879.0276 134864.9247 194574.8118 211047.3977 214108.9752 211076.6849 194190.2577 179098.841 177815.4125 156861.4313 147731.3134 173439.2294 150023.6557 180956.0188 176591.0743 176355.5666 209071.6827 192816.2818 181783.9861 153297.9511 176339.128 161795.6872 161460.2061 107663.1291 189541.9864 140388.3032 102551.7392 152182.812 212165.8248 104300.9376 198235.9789 199435.9947 146862.7528 159825.7422 224849.6939 131294.4173 219926.8444 164573.1351 190349.1539 145294.3787 97450.41375 149033.1477 191292.5267 231518.0516 165721.1514 191087.8832 236711.9698 173566.7123 150996.5508 145909.9865 112474.599 158157.0593 155718.7827 123086.2014 - - - - - 163.965 12.9 4 163.9778_60.9 794832.9913 24502431.62 3321007.808 3336449.778 4592541.429 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2826921.587 3038319.701 22040894.03 24116625.09 3549749.284 3664748.989 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3154915.241 3153941.08 21981089.63 23851029.56 3513821.874 3452943.229 2135827.932 1421878.083 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1710230.652 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3418215.568 3124796.143 23668844.91 22948797.66 4142420.7 3819906.182 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3579718.299 3459430.026 24552954.43 1218365.005 - - - - - 163.9778 60.9 4 163.9901_278.2 51250446.58 37687139.47 49916843.56 0 57801772.97 39726735.27 36150247.8 29935131.04 0 0 20600078.04 6754225.558 45226089.84 23208664.48 0 4408920.465 7157962.883 0 58278528.81 59737338.98 0 2138048.018 0 110169321.4 85221502.23 37965582.91 0 0 3853586.562 0 7984828.894 53237134.48 1740590.028 0 0 0 0 25310004.15 68691870.79 0 0 28433552.36 0 0 0 0 0 104975734 27341641.36 9348171.769 10195047.54 8163041.631 48661274.94 17029074.41 20284485.05 2908832.704 11700953.3 3497766.492 4654461.659 3610232.472 3607619.006 22341348.64 70994061.17 138015286.3 5137437.667 29295779.26 39011574.14 39958363.4 8463332.728 61351285.23 10204247.75 30143236.14 5742443.342 6740964.176 3875126.514 3786893.545 11318446.73 2726159.247 2311029.862 3718581.379 3162897.95 11495012.08 6868521.047 3032910.271 46293184.06 58525680.47 47131050.67 3799085.63 4964319.715 16546355.31 5502885.216 3988921.83 3804054.018 19499991.9 2545526.327 3239230.31 0 2584645.776 25672733.04 8995508.776 2323956.197 3195328.816 77675612.97 6769977.121 27444099.28 63435499.57 88951603 74291694.21 58644897.28 1957426.158 1615231.26 19256234.29 15529338.8 934646.5097 948873.2591 862941.5715 1764682.263 4123800.757 27614445.02 6648504.83 4476772.123 4454000.648 23576195.08 42428270.23 43675838.3 55535975.58 3798946.924 28611570.73 4820237.62 1224073.495 841518.2993 8350548.5 22426236.06 7643827.792 24540034.83 3949584.172 29644909.94 15587607.26 0 12756613.54 10849026.96 15723141.69 4281152.993 542433.6088 1318788.508 5003673.553 6242514.305 5530294.367 9444971.465 32964153.51 90042233.21 11669027.96 6964905.967 60253080.12 24062919.3 4517737.057 21314221.02 19057225.32 8398844.066 13471297.29 4922559.732 14098242 5162285.738 5728498.397 0 10850204.41 9187532.813 7676898.545 7199445.873 30327048.76 9229491.778 3262132.28 3180544.006 6621948.427 20852779.37 12635470.05 50519029.27 6435248.822 72380939.16 9238904.204 51756890.23 8064539.368 27592881.52 3255708.997 10175731.13 6198021.49 9912532.11 6285823.418 4860672.862 77167121.03 6728724.206 C18967 Butonate M+2H Unique NA 163.9901 278.2 4 163.9906_221.1 0 18818909.36 0 0 5324350.271 52589260.35 9464359.816 47437058.47 36268878.72 45584036.26 32391776.98 0 57537819.64 67634366.13 0 7881099.682 9294323.614 0 50372005.34 65854075.04 44740422.18 0 0 90556665.88 88152777.23 31807078.95 46492864.68 0 0 0 7543304.511 40518998.02 28941895.88 0 7351035.774 0 27103635.49 77147045.75 53909669.47 0 0 22014834.58 0 0 0 24960099.53 3457873.322 111144226.8 22186584.15 8334525.749 14506471.9 13169073.03 60398197.42 14186174.59 5978700.502 17566876.25 8844541.27 0 3392803.027 5202457.2 3780088.396 27839383.36 0 157094603.9 9231237.468 11922815.66 36041572.31 86881130.76 21084662.37 75886785.39 14341863.01 19848790.03 4775037.692 6673976.758 6457990.535 8365820.593 6991628.402 2504650.234 2505991.249 5879533.934 5365654.764 6497427.111 8458572.619 3899443.435 55712137.88 0 44228170.53 6260774.566 7737469.493 28353168.79 7636198.346 44000015.22 19355958.19 4880323.958 3363472.662 3628368.905 0 5429676.383 29099760.34 22671804.99 6010938.42 1011505.078 13599114.71 52025305.98 37315289.02 61141862.35 98227891.26 99358963.44 50349052 5471867.346 36453299.35 2547104.115 7283599.868 3935521.596 373624.1286 387040.7565 7673678.054 0 42429122.25 5120991.383 4059761.476 4815427.562 8904615.033 51381099.49 21758614.53 88594929.58 8106914.917 7913830.363 22904888.02 3271390.172 585020.1372 7975949.226 46541750.73 12377724.58 108089746.9 1530727.931 5831780.866 69715067.64 5357552.519 9353357.654 4994377.308 22663268.12 4260901.606 773102.191 446817.1877 9469973.792 7484777.431 10653397.31 9285784.118 9007129.125 240778964.8 7991323.078 7908501.001 47547586.7 0 15094968.4 21393324.11 11583887.23 12399249.7 8754873.492 17405672.32 33978302.85 10955649.88 39775629.45 12779282.87 21772727.4 10367512.59 7219332.216 14899321.57 11373278.24 7119752.335 5602423.366 6106796.153 9017170.729 20445685 71768471.73 45433753.57 8534363.061 0 7008719.621 9108150.047 31935952.44 38640709.9 5604869.817 12187210.97 8201840.469 10753281.07 7989220.419 7424235.464 42076596.85 8736126.985 C18967 Butonate M+2H Unique NA 163.9906 221.1 4 164.0131_177.9 860455.5694 2435501.901 2975761.293 2872164.288 833311.2122 570368.0342 965576.6815 1645196.5 2628690.98 2020956.805 2007968.209 840247.4996 1860794.958 863755.3424 858095.8549 0 0 1788339.619 2007297.916 842728.2761 2434631.211 823711.9571 1310806.213 481724.7906 697163.5162 904760.7129 2722987.066 1479290.781 0 0 0 1023051.283 783343.2589 2019897.412 2286201.89 3138632.752 2004163.59 1508077.117 2087656.312 1619831.928 937924.5545 1455879.017 0 0 0 945288.2137 3620983.26 3454503.326 4192269.102 3338794.149 3729610.345 3218785.902 2435839.816 2389323.719 1485175.871 790592.9722 0 1668762.113 815074.5808 2141252.269 1833653.866 869538.8108 572344.3008 1291138.608 1207502.161 908675.0596 2180868.438 592392.9342 4190136.279 2095017.761 1867632.35 1024683.32 1904728.35 2230533.861 1606873.263 2751264.213 1261875.67 733304.7946 0 0 0 0 0 1371071.581 1622599.869 2867810.91 1822776.729 1330682.906 1642855.472 1622745.573 1961047.459 1753910.582 1480322.082 725862.5019 1085646.498 1325262.011 1949909.94 2315477.882 1988638.289 2348365.101 1511540.049 1464317.682 1276623.916 2891741.701 2614512.893 1859155.469 2262494.024 2330609.501 908301.5814 1172489.009 1320826.717 1085809.534 320612.3498 0 1828044.241 0 508719.0952 1136002.101 1252875.901 1750551.182 1053971.908 902242.9039 1324361.139 2030613.69 4294727.254 3013644.466 1195275.56 1108305.195 1714946.719 829900.5653 0 1673699.043 4174513.511 1587377.715 3320236.341 678896.469 2185594.176 2446477.443 2203185.114 2215077.84 1535553.112 887460.1549 439720.1778 1045733.538 1948636.01 1546830.5 3262524.347 3552613.417 1429671.556 1320430.538 1219872.971 1649331.586 1953825.192 1475877.135 2165868.302 1376521.999 0 0 0 618535.065 982551.7884 1812415.17 1064242.791 1552310.581 1446872.161 1926797.912 2044598.403 1951257.012 1650771.642 0 0 0 1046675.019 1124831.646 1026298.661 2572023.756 1974729.849 2004413.921 2744304.784 1963962.011 1923537.122 1346956.739 1729827.311 1400667.974 0 1757202.684 1367555.424 3743431.791 3435555.603 3766920.324 750201.2633 C01102;C03537;C05702;C12147;C12215;C18716 O-Phospho-L-homoserine;S-Acetylthioethanolamine;O-Phosphorylhomoserine;L-Threonine O-3-phosphate;L-Threonine phosphate;O-Phospho-L-threonine;Iminoerythrose 4-phosphate;Imino-D-erythrose 4-phosphate;Diclofop M+H-2H2O;M+2Na-H;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+2H Multiple InChIKey=FXDNYOANAXWZHG-VKHMYHEASA-N;NA;NA;InChIKey=USRGIUJOYOXOQJ-GBXIJSLDSA-N;InChIKey=PXPUXFCEGUOIKX-PWECYVOMNA-N;NA 164.0131 177.9 4;4;4;4;4;4 164.0294_69.5 101288973.6 100997255.6 90669199.94 93979911.05 50258748.46 48611848.76 10520046.89 5741840.691 10064038.06 9412280.63 14240650.77 17901275.41 88653782.8 13756077.47 16051833.28 21680498.34 11459131.37 4344476.396 7732538.146 13832913.13 12111847.86 12915422.34 39981935.44 11100891.41 45745263.53 47040528.86 22172069.31 23031397.96 17411839.21 14523275.25 13294712.62 13365498.62 14172475.8 21835101.83 19049839.19 15037790.79 29507122.94 23910331.31 16956086.98 23080757.66 18856763.7 23459676.73 13829301.83 10334198.78 46336329.22 47396143.22 91712337.69 92313785.67 103463057.9 117006230.6 101623043.7 105016809.5 30141165.07 31201800.4 15525767.56 12036511.24 9912096.92 7160690.77 15427091.92 43650992.02 24526191.84 22012993.09 26171958.72 32755245.62 21556535.12 18837578.93 8090268.795 27037939.42 28205859.77 19277041.22 15411720.43 16978939.03 27889486.54 27681375.18 17626311.1 16131709.01 7295766.755 14227652.08 10323627.53 19568004.32 16564467.98 16569085.18 19578879.89 25516178 25430380.85 79672984.96 25167009.2 8452818.583 9683348.264 27791145.35 10579399.74 8871299.62 47253054.97 46120464.16 94545045.01 94950461.3 109537498.3 105785667.2 108858318.1 103177617.9 25196287.56 24897141.93 20877969.33 5779988.525 69224196.47 9223506.381 20697407.05 9378603.536 12008845.69 24500085.6 32501685.22 12410570.52 16388379.55 11548513.1 16801441.31 5180196.574 16008857.37 14330378.11 15442581.65 24807481.87 24242902.13 24001405.27 11591541.24 32156618.74 19950476.94 19523680.11 20338866.16 10065534.72 30506923.96 67467706.53 14979087.62 21541264.67 36474700.51 12984211.74 39322472.56 12325632.87 12551576.85 16463190.15 21349046.22 13012240.14 45994079.78 44806290.45 97542145.37 95132170.44 107789145.2 87709665.35 94260258.5 91738056.51 23602503.58 23648053.18 15603412.94 11642626.76 8471973.307 13353300.07 21576625.13 13632525.73 29662774.19 35706031.79 26766770.59 17227364.19 26228477.12 30885847.9 17774974.57 12860619.59 26589018.51 22491115.64 15123026.53 23303138.47 23032546.78 16359216.31 14222495.56 16143531.68 13521127.94 15433337.89 24669374.18 13633355.56 13418361.73 15575948.84 24747079.22 18147807.66 22374647.88 18859926.24 18713621.11 13945636.36 22999882.19 41632738.8 41372477.2 90159073.8 88737069.84 91885077.31 145754205 C04078 Methylmethionine sulfonium salt;Methylmethionine sulfonium chloride;Vitamin U M+H-2H2O Unique NA 164.0294 69.5 4 164.0332_96.5 0 0 0 0 500252.0106 386681.2602 0 0 435995.6488 0 0 0 0 0 0 0 0 0 0 271127.7912 1293323.438 564120.1313 315979.0936 0 1009922.344 655574.0105 0 0 469349.5092 0 0 198430.6523 583482.3029 0 0 951009.8321 352451.2625 0 186598.36 438578.6721 247782.3021 1505769.414 615588.7898 696382.9777 200572.1684 301930.8879 0 0 0 0 867838.159 2107598.953 823772.8744 554666.6122 0 25637.32154 340658.7429 0 0 0 386258.353 705605.5728 406924.037 0 251988.9636 301320.6351 13771.66866 770097.2289 0 2064092.569 348441.9488 250498.5625 1154002.749 904328.7525 0 90080.50934 0 1086087.512 761756.1324 1181426.735 728447.7876 107265.5614 0 0 0 0 0 0 372873.5209 0 59843.84499 0 1311318.829 1268091.138 1704054.672 970378.4634 389754.1313 267233.0098 0 1106438.765 379743.8765 429130.3868 0 980697.4453 0 0 1571337.864 0 0 0 0 3405936.732 2606133.073 0 0 0 528733.7801 0 0 1830285.429 413948.4859 272914.2471 248921.2269 434108.9221 1714489.872 1264437.564 0 567734.5676 0 0 0 0 0 193826.136 0 258303.4715 419581.6155 387743.5373 397461.9193 1076382.73 200510.8516 133339.6878 167511.8142 112356.0746 0 0 0 0 207981.5649 246651.6641 390516.8599 191726.5825 150276.8108 255054.4243 509620.5922 663263.0367 0 2207298.348 0 735189.941 1612831.626 0 0 0 0 0 1586413.721 252369.4373 254941.4204 0 0 0 213892.175 1576632.264 0 2471903.419 0 178125.7679 328598.0391 436941.4013 2142404.543 159770.6215 239630.695 200418.9693 0 264177.2902 270132.9533 0 0 0 1048417.373 C04639;C06050;C08735;C15770;C18854;C19524 24-Dioxotetrahydropyrimidine D-ribonucleotide;2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate;5-Formyl-3-hydroxy-2-methylpyridine-4-carboxylate;2-Chloro-4-hydroxy-6-amino-135-triazine;DIBOA;24-Dihydroxy-14-benzoxazin-3-one;24-Dihydroxy-2H-14-benzoxazin-3(4H)-one;Flupropanate;Succinic anhydride;Dihydro-25-furandione M+2H;M+H-H2O;M+NH4;M+H-H2O;M+NH4;M+ACN+Na Multiple NA;InChIKey=JTWNWNJMNSJYDL-UHFFFAOYSA-N;NA;InChIKey=COVOPZQGJGUPEY-UHFFFAOYNA-N;NA;InChIKey=RINCXYDBBGOEEQ-UHFFFAOYSA-N 164.0332 96.5 4;4;4;4;4;4 164.0669_117 0 0 52850953.98 49442440.33 315837589 309685378 92297388.86 189111840.2 224652654.6 300914479.9 279622581.3 256012962.6 262730276.3 252255518.3 156885945.8 372909713.7 277240243.3 0 214999662.9 153960532.4 225795764.7 354769992.4 138475160.4 137784913.3 295545664.9 283778982.2 167963219 229561274.3 273757539.7 293435634.7 264641107.6 203128093.1 286816597.7 177692986.3 215150235.3 244768154 210675034.8 214292858.2 126730375.7 160337069.6 156863613.5 304440844.4 359684345.8 309543822.5 346079813.9 306117373.7 53964527.97 52360813.27 59946294.27 55685517.5 46996429.81 48135356.85 120863383 124760714.6 276695864.6 165353419.9 211421394.8 224393047.3 220543626.7 241277399.8 110277256.8 151611775.7 286496640.1 236983658.9 305120574.9 170795549 180482589.4 216383128.6 222037541.3 201888878.3 162993189.2 237886092.6 102190617.4 90081952.58 192963688.1 312198172.4 206524634.3 147520114.5 219399053 311874633.7 224154797.8 243765396.1 374043436 403691077.3 215121871.5 351518200.9 275041131.7 210691974.6 188968155.2 367138923.9 178498879.7 234555085.3 300992736.8 306374153.3 46981481.73 40116028.65 42886357.09 39075565.01 46260218.86 43012293.81 89384181.97 90650539.34 299453629 148475500.3 260890600.3 182135352.9 205468232 203626657.1 223731022.4 223389547.2 268229740.1 188506504 405565990.3 284313509.6 199211981.3 226554376.2 196177867.7 225167299.4 240470771.7 211366144.2 79522179.97 72339808.2 222371633.8 187690968.8 273391779.1 304962125.3 191548337.1 266846319.6 354205114.8 367070423.3 393637713.9 248631006.7 280771670.4 181252966.6 316334177.6 187679775.5 178517943.9 204647795.5 232979553.9 232257504.8 226259399.7 236841635.4 49539256.57 46382932.99 49838395.61 67892020.36 66891836.7 68016128.54 78242878.96 82400203.31 255344723.5 107128217.8 120943331.7 122668540.1 225628638.3 280584884.5 224956834.2 305293743.4 225901343.1 270456251.3 278776742.3 319839246.7 307494461 274657593.1 229418923.1 262871383.3 199131539.1 84375829.59 76724452.14 328474757.1 359609011.8 303316561.8 153282429.5 285463581.5 317707584 326015712.1 285075346.2 209273911.8 226833719.9 250629554.4 273219795 230713579.5 214436864.5 198236011.4 269990204.7 243969786 215723059.9 74210487.59 70297537.74 70308309.55 55278543.48 C20639;C20651 O-Ureido-L-serine;(2S)-2-Amino-3-(carbamoylamino)oxypropanoate;(2S)-2-Amino-3-(carbamoylamino)oxypropanoic acid;O-Ureido-D-serine;(2R)-2-Amino-3-(carbamoylamino)oxypropanoate;(2R)-2-Amino-3-(carbamoylamino)oxypropanoic acid M+H;M+H Multiple NA;NA 164.0669 117 2;2 164.0739_38.7 3470269.347 4176910.836 2478888.539 7035325.007 2214160.043 2369374.448 2231912.775 1632871.854 15870318.92 1817861.099 2813832.673 4606222.966 8931262.091 0 744153.7925 1169199.837 1034856.931 1720950.357 2165534.625 1748079.776 2371857.031 1472900.365 3080798.626 2883130.58 1954886.468 1981587.041 8787615.34 3937706.259 1332577.481 0 4333337.446 1577209.508 1975589.412 4185489.993 0 7171363.657 1726309.565 1718220.783 753578.9573 5480197.675 1376987.281 1851504.005 1540701.787 1229235.541 2022163.33 1769404.733 4947359.636 2272974.841 5642133.899 10120429.91 6319255.783 9617874.572 1232712.242 1280052.416 0 695424.1031 1455215.456 0 0 1112048.948 5505043.492 0 0 2715769.661 1547744.785 0 4736159.799 3650535.593 7464673.3 2790709.056 1514427.541 1606235.145 2405919.341 0 1717898.216 5359300.466 3363184.669 3417383.978 0 5326788.613 2548454.114 3340574.774 1842971.934 0 7058379.729 6972578.964 4639085.25 3346035.672 0 2363079.806 1531653.866 1294390.996 1460398.734 2317524.084 5443033.032 0 4542616.858 10797845.4 9514035.315 3372733.52 797537.7379 871060.1873 435770.6839 2388355.489 2705623.43 7453125.123 5305699.934 0 0 11912770.12 1902197.344 1451062.728 0 0 2256886.067 0 974863.7335 1899487.872 3405762.637 2416587.277 739175.0099 1837063.863 3201222.445 2799011.303 2677178.921 1618141.371 2402012.841 5528772.711 2570419.074 4013713.606 2498729.984 2910321.448 3908903.771 913139.0405 11402830.78 3295718.93 1226319.262 1970764.639 0 0 843113.3737 961717.3967 0 1881353.887 4664756.983 0 4740689.863 7038539.113 450347.9744 1619042.786 3593549.371 1723740.049 2325376.141 0 3225730.637 1948102.046 0 6112218.892 1563249.992 2673454.951 1655452.31 2725593.752 0 0 0 2135975.474 0 834503.3296 447702.4668 2366799.07 1105600.655 2773271.696 2368915.324 1751125.521 5959514.524 4259458.163 1654144.831 0 0 0 5265428.097 2174677.288 2800307.195 4332903.458 4257522.91 1293605.824 295628.9276 7956139.623 10855631.65 9785826.24 3912106.982 C11227;C17213 Ethionine;Homomethionine M+H;M+H Multiple NA;InChIKey=SFSJZXMDTNDWIX-UHFFFAOYNA-N 164.0739 38.7 3;3 164.0918_73.7 1002288.59 1150079.001 434045.2138 681527.3814 4982717.731 5021680.649 86001.17858 0 648981.4024 0 0 5593600.875 0 312133.253 85603.28464 757036.8913 414659.8478 339468.8257 0 0 254727.7735 0 817229.5464 0 5345203.427 6206262.411 492697.792 987166.3181 454518.5785 1145726.814 661467.7343 467294.3401 507008.6437 382791.2188 0 1332328.715 964197.9887 0 438278.8667 195361.8824 502515.0027 0 133138.9996 741607.7362 3691946.908 4780946.663 397771.7483 370268.4444 758193.0758 830614.5112 2098996.822 672906.8539 3448217.471 2807456.891 1211197.067 3556726.313 704817.0357 874071.1924 0 852885.1589 367896.3783 0 0 519059.3071 0 808423.8761 738365.4987 366469.4882 1433880.825 1272503.951 23257.22838 373249.0683 2093896.271 1254492.735 225618.0505 535685.3673 1186770.526 365249.791 508628.785 1149141.918 841881.4606 875441.2834 666715.761 1751334.977 0 0 506294.5924 255319.4914 297391.2643 0 591272.3429 771764.0617 6839566.277 8579130.022 604014.0911 579888.3381 717527.174 625518.3901 1932079.713 2007178.271 4920581.052 3922959.443 0 293393.2552 0 0 0 264691.2546 701141.3233 249954.6582 920446.8838 591582.0971 663137.4282 1924059.197 1516585.436 900340.3196 515759.05 0 2049466.731 0 1253774.771 1589292.678 0 0 0 4245161.059 0 1321176.779 1905278.646 1336180.292 1603579.683 527646.1671 1396388.252 0 751597.7976 0 711341.8088 0 877841.5526 0 7819670.224 5223170.329 518551.185 1054113.178 1269421.486 638874.3094 529859.4542 686893.2297 3890632.558 2861360.938 0 0 574934.9326 0 0 996957.2398 671754.0502 0 1300908.721 2305540.225 241662.8604 0 0 0 0 0 320329.5073 1449004.379 1311430.089 1151064.82 0 520936.571 1506474.22 973116.5102 0 2766046.023 0 0 138138.5017 0 0 0 1243590.939 2019209.44 1517424.456 6091759.112 5874195.063 1901713.218 2284415.855 1331780.081 5270277.819 C10141;C10143;C15478;C15479;C16843;C17580;C20311 Deoxymannojirimycin;DMJ;DMDP;25-Dihydroxymethyl-34-dihydroxypyrrolidine;D-Fucosamine;2-Amino-26-dideoxy-D-galactose;D-Quinovosamine;2-Amino-26-dideoxy-D-glucose;Deoxynojirimycin;Moranolin;2-Deoxy-scyllo-inosamine;NN-Dihydroxy-L-isoleucine M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;InChIKey=LXBIFEVIBLOUGU-UHFFFAOYNA-N;NA;NA 164.0918 73.7 3;3;3;3;3;3;3 164.0994_30.8 0 0 0 0 0 0 669213.1694 1793686.853 2319001.49 0 0 0 0 0 1224444.037 0 711380.7504 686660.4555 5663427.99 3747591.029 0 0 0 1665691.321 0 0 0 0 0 0 2421967.693 1646821.297 1402933.419 2460130.841 0 0 2239307.737 3381654.754 0 5250872.733 0 804528.2054 1168161.289 1790297.701 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4170848.369 0 1337117.876 0 0 2554776.518 0 1066812.431 0 0 1213696.404 1156498.616 1750551.431 0 0 3418374.097 3882844.021 0 2036906.167 0 3647476.641 2305572.619 3331438.682 0 5435996.476 1492209.231 0 1613357.809 1952619.249 2814389.298 1764304.955 3563737.034 0 0 0 0 0 0 0 0 0 0 0 3040276.007 2416309.462 2015828.413 0 3163692.712 8503110.498 0 2793456.321 0 1001699.232 541072.5233 0 0 0 1495114.297 0 0 477470.8766 0 0 1479562.857 2851031.668 0 0 0 1905402.543 3525701.758 0 0 816846.4375 0 0 3098826.582 2281784.752 0 2436903.771 0 3113595.294 0 0 0 0 0 0 0 0 0 0 2812891.395 2439301.419 2467285.223 0 2212894.614 1127962.732 0 0 0 1120500.912 0 0 0 0 0 0 0 0 0 2586297.118 0 0 479912.7188 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 164.0994 30.8 4 164.1025_27.5 0 0 0 0 0 0 15486709.72 25645534.87 40335276.37 6851433.995 1938614.583 0 8722291.13 3936461.471 14558059.49 1594968.448 9749952.283 10078267.33 8012507.426 19940132.33 0 4506777.129 5253196.873 29149990.14 0 0 3885940.47 0 6637913.269 6198161.735 22635967.74 21277323.78 13576097.8 50627475.65 11570650.2 15379365.57 42542315.21 12248367.71 3586562.926 11326165.87 2996548.611 15131288.63 11009958.38 32181465.75 0 0 0 0 0 0 0 0 0 0 8572601.745 0 0 8830228.393 2194281.362 27772460.86 0 17182256.43 4818396.554 0 12370478.71 2559513.079 20394117.28 6775420.516 0 20449071.4 12431770.17 12371372.36 0 0 14601107 26595178.67 9620926.399 28332651.25 6650322.054 28165878.17 34721276.02 61480860.12 6569549.013 14978043.67 27143250.82 0 19486565.26 21710755.04 9769011.443 23484293.89 14092749.24 8130940.738 0 0 0 0 0 0 0 0 0 0 20176697.01 27629693.6 30851971.35 4453056.145 17320874.63 5076317.024 6617094.758 33577997.63 0 21724315.89 11099642.75 10021489.05 6981634.565 8146354.869 13962693.07 2983498.293 8438477.504 11888138.62 0 1341790.271 33581599.6 48169161.88 0 4801503.163 2964291.138 14236169.43 44400212.87 0 4546853.733 8962734.52 9183314.139 9875512.749 44614851.77 17956071.52 4304058.198 16825871.24 3725168.011 13307921.18 0 1299131.003 0 0 0 0 0 0 0 0 25934442.16 33191325.11 45104583.7 24998967.87 11688593.17 33032473.82 10828997.99 15273970.14 22842714.88 16736215.86 8029545.198 21138303.51 0 27208150.3 12716486.36 3961923.869 11533516.53 0 0 26786406.06 0 0 11058724.04 7659913.573 0 11626488.49 3002644.457 0 0 1654549.78 0 0 3916647.688 6458106.142 13892541.34 0 0 0 0 0 0 - - - - - 164.1025 27.5 4 164.107_27.2 0 0 0 0 0 0 42394318.34 46201580.31 123986050.9 24892454.55 6521828.259 0 15228528.66 8208229.93 28177232.05 13225156.27 23345930.53 20765133.48 21368264.4 59700990.34 944135.9827 25761564.49 17198722.61 74238790.52 0 0 6093206.367 2476282.876 15626623.05 13129688.46 52517584.15 39285593.14 38145222.66 81676084.53 27352737.27 34045633.26 60622625.68 18208569.38 12104309.73 36881572.54 12532521.29 29671293.55 20373862.34 98733178.82 0 0 0 0 0 0 0 0 0 0 21622008.63 0 0 24456259.5 3346597.407 55683916.48 0 41230375.58 15966642.02 0 26183511.15 7970289.486 46271197.14 23326097 0 43887422.1 26659278 29375682.68 0 0 31867714.99 63152594.44 24883332.71 60690676.47 13242814.38 69763009.1 73774587.7 132027058.1 19752065.39 38373035.1 57418088.13 3772532.686 51534034.76 51227178.38 29591845.2 53518887.66 35630344.63 22897434.46 0 0 0 0 0 2238354.562 4483885.374 2226995.234 2639740.241 2485876.777 43635542.18 57514160.94 74373625.03 12493064.7 39308001.56 10444770.6 17292132.11 108738291.1 2304348.618 38488761.25 21224723.25 19581718.38 9298843.845 21938194.3 30663621.82 4427904.896 24739455.54 24676236.39 3105189.366 2422809.51 79081098.26 97217880.16 2238951.124 14933681.51 6262005.079 35083891.99 99364149.37 2322727.012 14311348.76 23919126.43 22974976.84 24642858.55 87983144.25 36201029.65 8221366.862 37684403.87 9883563.055 29223045.94 2788046.416 2714303.029 2349606.415 2315859.079 2338517.233 2570797.231 2407497.095 2056091.15 3096840.222 2845921.596 53931473.9 69813862.07 128134359.5 54253344.77 30443384.36 74742468.93 21537518.49 30077262.1 45487695.45 45568912.49 19658798.9 52874083.9 4186243.925 77005655.54 35050604.89 10707488.84 15623094.4 2917013.372 2968425.105 58618234.73 3151280.469 3899518.302 44404252.22 13090981.76 6837749.733 20218707.79 13606987.2 12159054.3 5622138.714 15262665.91 2024806.318 2028361.76 14187399.2 18994985.61 39126611.47 3913582.288 3327006.108 1997713.952 2031602.812 1902568.922 2193362.197 C04351;C06746;C11487 (R)-2-Methylimino-1-phenylpropan-1-ol;N-(2-Phenylethyl)-acetamide;N-Acetylphenylethylamine;N-Acetyl-2-phenylethylamine;EPA;N-Ethylphenylacetamide;N-Ethyl-2-phenylacetamide M+H;M+H;M+H Multiple NA;InChIKey=AAWZDTNXLSGCEK-RKGSPJAZSA-N;NA 164.107 27.2 2;2;2 164.1101_48.2 0 0 0 0 0 0 0 0 0 0 0 270722.1886 0 0 749339.3963 0 331243.2452 0 0 3053371.547 331301.926 0 0 0 0 0 0 281798.1321 0 0 0 1129411.262 0 0 0 0 387170.3275 0 0 948500.674 0 0 0 0 0 0 0 0 0 0 9901419.251 0 0 0 0 270386.1155 0 0 0 629622.4505 0 0 0 0 275384.8808 0 396321.0003 0 0 0 425374.6745 0 0 0 0 0 0 507887.9538 2122355.886 609706.1271 364151.0156 0 0 547969.7912 0 0 0 363645.5966 0 0 0 513814.2004 0 0 413953.9208 338775.8151 0 3431368.115 0 124494.1844 0 0 2164104.114 0 2398543.225 0 1911770.271 0 288550.6392 0 2677112.021 0 949418.6713 0 373074.8727 400661.3402 621013.4734 260259.2949 266844.3319 0 0 0 1717100.91 315574.1882 0 370121.7797 0 0 405972.0301 844948.4113 0 0 890623.6199 299597.1653 306491.0522 0 0 0 0 0 0 0 5709253.847 3897605.552 0 0 0 0 0 0 0 1485428.38 0 1195043.098 0 94284.29987 0 0 318704.3729 0 0 0 0 0 0 0 0 0 0 0 0 0 3381945.081 2393900.19 1484558.299 3449212.404 0 2908405.154 0 0 0 0 0 0 0 0 0 0 59010.64787 0 0 - - - - - 164.1101 48.2 4 164.1168_63.4 7247491.439 9970450.058 9444752.722 10812830.28 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 599145.7235 0 2874243.747 0 0 3402325.757 0 0 0 0 0 0 0 10473937.87 5975802.501 0 2683878.107 0 0 0 0 0 0 9057722.104 10339230.7 10861920.93 11379721.11 18818024.99 12276954.85 13270430.31 2165660.911 2178967.028 1435941.154 5892439.41 1625795.182 0 4585245.871 6506628.964 2800394.515 0 1331015.863 0 0 0 2306673.025 0 2388768.888 0 3916502.723 0 2277058.871 2379355.856 5958884.451 1724733.186 2700691.805 2629877.224 1711376.484 2217426.636 6230032.627 0 0 0 1590596.177 1806079.963 0 2482766.054 2880392.27 0 5156829.256 1425005.404 1646121.276 2471237.061 15591282.76 15485993.9 17658161.88 14533846.76 16260983.47 14557456.57 1398048.351 1431333.453 5613343.976 1772669.171 4826981.295 2073661.033 3815437.037 7698343.909 659259.5032 2475326.437 3755735.43 0 0 0 4485274.49 0 1402845.261 0 3778308.996 4172688.092 1634817.941 1627792.763 0 4405689.056 0 5436309.727 0 778910.9566 0 0 0 0 2153264.29 3479096.661 0 0 0 0 0 0 968614.3323 1023354.968 15016249.36 15209869.51 15467875.36 14870152.52 12257895.4 14534369.18 1666785.716 1850371.432 2267987.33 1057290.399 2175679.659 2253737.332 1928176.006 680987.3404 0 0 0 2058134.406 0 0 0 0 0 1367849.946 3068477.16 1734187.216 1820431.151 0 0 0 1180890.303 0 8199205.397 0 0 3005478.901 0 1900474.151 0 3898947.679 0 2111487.009 0 1688373.091 1400537.359 14885123.29 15546612.37 15383250.17 9991229.844 C00318;C15025 L-Carnitine;L-gamma-Trimethyl-beta-hydroxybutyrobetaine;Vitamin BT;3-Carboxy-2-hydroxy-NNN-trimethyl-1-propanaminium hydroxide inner salt;Levocarnitine;(R)-Carnitine;(S)-Carnitine;D-Carnitine M_[+3];M_[+3] Multiple NA;InChIKey=PHIQHXFUZVPYII-ZCFIWIBFSA-N 164.1168 63.4 2;2 164.1282_278 3137824.458 2119134.787 1946447.056 1741445.33 1921670.893 2472938.269 1754465.151 3381355.056 2561034.336 3660760.008 2242822.304 2904013.14 1906500.927 2875182.027 3095063.381 836011.3546 1725017.363 1368247.895 2968206.797 1596049.764 1927551.216 2656010.866 1843337.148 779927.5972 1869162.363 3070712.943 1959694.217 3048516.562 3392164.865 2009042.681 2547162.674 3232045.014 2375050.924 1813193.254 3466952.338 2750033.429 3102022.494 2758607.791 2297379.243 1680337.786 2627176.232 1130824.177 1927605.606 1024745.935 1055227.514 2204924.976 2209761.334 1889365.898 957074.0906 1731058.184 1379857.284 2364485.017 2312188.005 1638367.346 2586341.505 1586563.129 1095861.959 1226581.143 1779141.336 2196693.014 2284232.052 2628779.742 1758349.616 1398720.997 2932472.79 2883451.696 2686147.647 2310671.246 2971639.585 914160.4144 3696409.985 2150387.569 1651609.808 2961998.267 2698880.685 3197036.137 2841088.929 2722774.679 2578607.088 1832818.877 1427982.009 2016992.71 281603.0878 4071021.038 1956784.118 3162739.088 2291940.245 1471090.204 2817447.249 3937477.157 1647641.866 1676375.866 2850013.92 429687.774 3673765.407 3917431.504 3044164.849 3114381.023 2319988.57 2316279.317 1891051.282 2911302.368 1499108.095 1166393.086 3377689.372 1671252.456 1451081.346 1990518.139 1462398.115 1999942.389 2094215.989 2051706.471 2433216.347 2839690.386 1526659.224 3259895.756 2163938.169 3215872.947 3041822.178 4229253.234 435109.4129 0 3444479.476 0 3703457.796 2938795.526 818426.5118 1945410.483 2117649.349 1244831.181 2342396.262 2352436.154 1531776.997 2833892.357 2098102.477 1706702.92 0 1230144.532 3835959.497 2566453.86 2917010.118 1464452.923 2952990.325 2948099.606 3169575.673 2576584.492 3597272.584 3231788.811 0 2482089.835 2414724.077 3472015.812 3083892.232 2072007.174 3684504.483 1102452.081 4013576.291 2358591.734 1786476.013 2525913.826 1753754.367 3428356.785 1295878.393 605253.8973 435329.9481 2554417.537 0 2781757.31 0 0 2218032.881 1788941.457 2227370.044 0 3133485.956 2474888.856 3525887.247 3192145.021 2541993.81 1008829.329 3063081.053 3567330.948 1945734.405 2722462.432 1406702.149 2051348.437 2231645.751 3850480.316 3768914.964 1970441.605 2648363.037 - - - - - 164.1282 278 4 164.1363_11.2 811473.7355 410852.3558 221637.2717 211934.2627 214348.8982 168168.5686 204277.5347 201186.4807 187914.298 0 197703.036 0 0 554771.1414 359030.3321 315420.8732 273517.9838 212546.3843 175120.7359 181957.5294 151725.7121 160113.0402 176154.5925 0 206800.1327 0 208935.9484 362778.1749 282473.8679 264596.9522 233578.5506 208631.8906 190876.7583 209894.7921 190720.2226 195837.8278 194424.2995 0 191715.421 197681.4035 226739.754 232964.7264 252611.5068 268685.9086 227562.5929 179401.2807 166715.9816 172188.6213 155171.6003 162343.9271 157645.8693 198526.8174 179122.3611 166798.9238 361757.0112 332744.6633 396791.9793 217346.4831 221689.3348 226939.4541 224374.5581 154832.6178 131227.296 296658.7568 267983.0847 193120.754 209882.3422 143129.5879 194658.0551 169221.3523 185342.3182 178193.194 183985.5079 185926.1461 178860.529 193297.8757 593180.9985 583267.957 345928.6812 339725.0887 451059.5764 341147.8383 260190.6909 227919.1587 149072.0703 0 162331.4131 162068.859 164911.711 137974.7678 141646.1934 144904.1744 155852.0304 410302.3248 307564.0169 193457.6703 167252.7983 199259.8134 164849.6513 150800.2362 170925.3295 156361.3927 96454.04391 130168.0486 150358.6388 195838.7839 203304.4136 219600.9789 226804.9588 563809.9606 391388.4514 343993.7047 339864.0261 349189.5642 354521.144 363861.5371 292679.2745 175240.6951 91979.32513 120485.3162 210892.5968 136857.5067 85187.23273 136677.8968 107150.6272 236345.2186 223998.722 414277.9176 328815.9879 330538.488 294561.1277 254846.7324 284496.5553 201806.7636 200486.698 176460.8275 208340.2447 173257.5581 147040.5811 160064.3288 272547.4289 400677.5274 245881.427 323400.0049 389131.8481 270298.028 208132.5006 195928.7144 177598.3374 212520.9163 168001.2305 202061.9172 187847.6976 194258.2149 191563.4407 285568.999 278810.7688 298397.0347 312727.5475 214745.267 186695.2669 168536.8016 155258.3728 0 0 167075.5521 187771.0763 183279.2024 274619.546 320127.9185 290234.3403 315328.0037 279401.5694 234369.649 217158.6428 203589.2865 0 196866.061 216623.4607 168832.0074 129770.3237 205450.7558 308418.4757 310668.8854 306122.9488 302696.383 217717.9393 535298.7505 184863.3571 180644.5194 369420.6821 - - - - - 164.1363 11.2 4 164.5185_119.1 0 281953.5734 585718.8063 0 2876316.225 2340680.067 351095.9536 0 0 2450426.243 2259945.955 2064029.181 1543608.92 1326587.395 432415.7485 2355569.794 1284878.653 247853.0172 792194.9534 807331.8581 1119764.915 1894271.254 692322.3629 402619.215 2405357.118 2421403.978 378667.1764 1484493.366 1634464.033 1482076.149 1646783.776 971632.8992 1963301.432 0 1094548.285 1894721.25 1643305.735 1579282.684 687855.848 1070322.975 0 1877940.211 2296579.015 1965225.954 2666026.615 2635088.367 319199.596 0 2233767.775 0 0 0 1171967.912 592051.6533 1978213.997 1174432.011 1498305.347 1429129.207 1410877.787 0 0 0 1991429.783 0 1529989.722 1514254.969 0 0 2248389.022 815730.1091 898364.8313 0 252475.7622 401509.0916 556572.8935 1037463.569 0 0 1029743.382 1126861.094 798497.1838 1163656.012 2055228.601 2408328.784 0 3241016.955 1729719.76 1075672.88 0 2912750.623 664435.065 1670338.251 1494611.826 2260015.628 0 0 0 0 0 0 369939.1263 313173.6898 1913044.499 0 1434892.498 912436.2489 0 1839053.342 1603183.246 0 1223885.372 0 1843317.75 1936758.934 1286270.984 1083567.94 1360857.592 1696704.1 1679433.019 0 344366.4961 412337.2853 0 0 2996527.32 2700564.536 1229140.817 1548124.954 2176585.811 2755657.828 2228235.34 1349835.065 1355123.207 1154955.091 1120336.022 350208.8727 853090.984 765794.5073 1276669.62 2155459.724 1537607.157 1110539.167 0 0 0 0 0 0 238979.6051 307467.8211 1934035.31 958654.2202 0 1461326.303 1507308.348 1481405.255 1507065.88 2177926.554 0 1083986.435 986271.1819 1779564.953 1969050.93 0 2324499.094 1666372.389 1036138.978 320854.5229 359772.8268 1950468.27 1596290.692 1276836.824 522181.4694 1624336.713 1886047.656 2430411.863 1507061.139 1562607.629 1324593.186 1755675.766 1867279.758 1378331.326 1332631.201 553158.1019 1088592.817 858566.7776 1101641.554 0 0 0 0 - - - - - 164.5185 119.1 4 164.6086_29.5 0 0 0 0 0 0 8784834.582 9149284.91 24513139.59 3821773.176 1810020.284 0 3555326.012 1815085.184 5220546.128 1719404.114 4134307.32 3387071.972 3978202.368 11792813.04 0 3125193.072 3155185.279 14131925.87 0 0 1378310.798 0 3578075.034 13855170.26 10133749.05 7968777.523 5168219.356 16073555.02 4941983.222 7581880.38 9893169.165 4137256.46 2503861.156 6699041.445 2142435.892 5180772.482 3837192.371 19742155.8 0 0 0 0 0 0 0 0 0 0 2285362.618 0 0 2186329.856 4892163.925 12169078.35 0 7689476.322 2170199.995 0 4141887.158 434877.9207 8335204.642 2864249.831 0 7998696.893 2870249.852 4734089.435 0 0 4618456.367 10186441.77 2961560.099 11871566.57 1473842.851 12834029.15 13978733.45 28832381.85 3034496.612 6168382.972 10096660.93 0 8921825.945 7885906.404 4188363.476 10125016.34 6044675.482 3726705.416 0 0 0 0 0 0 0 0 0 3070040.54 8266229.13 10920171.28 13680045.59 2258998.013 6664158.564 4061046.172 3677007.788 21444402.5 0 6911864.275 4163863.897 3331244.278 0 3897281.93 5718073.129 0 7675087.354 4994523.953 0 0 15668604.19 19825053.25 0 3429843.653 3965088.838 6557070.997 19175790.42 0 2622662.993 4335404.649 3951448.756 4116322.026 17604929.14 6165036.808 3615808.158 6234803.792 0 4686088.969 0 0 0 0 0 0 0 0 0 0 6396982.645 9977031.378 20491964.05 7291135.531 4000541.313 10809077.04 5704011.133 11187383.65 6092805.595 4343452.185 1993592.313 6624002.388 0 10028027.98 11708297.04 15416516.64 0 0 0 7850381.656 0 0 5534567.677 0 0 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132837.2376 133764.2368 115951.6241 132366.1281 116607.8503 125948.6322 108088.944 126158.8794 132579.9148 125325.1465 170077.19 124602.0235 118717.0477 135132.6135 133103.7632 130581.5043 135547.0908 113936.9318 99455.71132 4657630.551 3890567.242 4282903.088 4467107 3821507.708 4614776.135 91678.66218 93442.89741 118429.0482 108236.0652 1480912.646 122850.101 133753.7642 132586.6358 104353.6397 130887.6514 116815.6286 113256.995 119907.0415 122305.318 107093.5598 85678.96968 87866.41207 93212.67271 111005.2251 96358.87169 100894.4213 111536.1577 107477.3702 90173.58362 91324.09152 110530.0019 105417.3516 103017.5362 88029.5392 106149.2692 159482.9128 81858.10154 98955.67083 98925.19991 107834.711 99057.85612 104891.6514 98688.2039 87393.95899 4169493.874 4321223.028 3944487.092 103371.7991 - - - - - 164.9091 15.5 4 164.9093_57.8 2906646.579 3562781.835 2602594.412 860045.1041 1657360.701 990148.235 1113500.96 1462851.614 1513946.225 1709795.792 838405.4054 1685484.92 1038093.74 881677.5399 1778537.708 1031126.078 1569180.697 1944041.237 1988336.179 509191.8154 1409866.12 2514373.989 1127401.233 1655950.748 1688926.436 1432932.192 1475896.916 114675.2999 1505437.245 0 1346021.619 1480783.753 412421.835 395399.14 2165886.674 105039.7795 0 1698060.184 2597908.885 1305198.035 1625493.554 2535946.427 2600123.758 1227128.956 1503665.726 1022916.931 4165031.943 4200409.604 4793073.611 4885888.5 3567684.902 4736297.347 1546694.529 1251010.918 1110775.04 1438350.033 1424229.957 1965899.242 1393196.426 1414012.346 1481003.154 1277425.134 1572659.151 1669717.969 2207187.41 2647278.863 898457.0136 1253151.858 1569462.803 1413519.17 1504763.387 1697654.332 1315785.801 737612.5484 999194.9408 1585750.897 1527006.92 1143614.96 1415556.924 1086357.881 1561307.46 2320640.231 43275.13085 1579317.502 1255820.261 1037531.093 1257293.379 915895.6903 1505363.914 1334233.901 1465225.7 1818604.448 1152830.839 1393032.034 4387233.806 2194867.954 4889091.097 3920352.114 2955106.226 4215802.538 1337255.774 1469040.607 1938106.572 1550987.468 942665.4903 1048341.318 1835017.067 1751848.467 0 0 1911944.21 1047285.95 2136548.46 891763.7475 3372989.381 1212045.141 1193460.671 3225802.566 1370101.991 1379115.889 1129849.563 1464761.999 1025036.683 869411.5481 1786436.545 1592987.907 1665022.211 2353524.401 2494228.604 1802071.699 2211259.834 2694847.187 952720.682 1228179.83 0 1234393.559 1486160.082 1370786.383 1786294.961 2161451.691 628604.1278 952312.9454 3292620.11 2393230.928 2744847.75 4195803.683 3050075.614 2764471.199 1018569.97 1092845.241 2031938.054 1400214.051 2636756.027 1273884.185 1196535.333 0 3267134.652 624693.7425 1744227.181 1198230.009 1300659.152 0 817855.1063 309506.8683 0 1131833.762 2318873.826 1565421.49 884155.342 1363167.397 1423140.335 1237939.376 1466961.73 2187643.116 1301663.461 1964064.452 868955.6833 1103102.603 2150656.203 1321433.868 549407.7617 2257068.596 1561895.284 1293605.215 1052155.644 1080677.102 1463349.571 3463922.806 4005655.551 4023360.953 682781.81 - - - - - 164.9093 57.8 4 164.9301_16.6 949451.0692 887034.2334 1255386.274 1677660.818 1283880.166 660560.0614 594925.4447 442916.0119 406494.3458 377708.6871 345325.7202 371685.7424 349522.9633 317029.2171 312706.8076 571721.6273 312310.3038 346801.5315 309540.2441 283523.4941 363162.6369 278998.5166 296774.7205 244002.3076 307627.6456 330140.8903 253904.5443 245987.704 288763.502 478789.8237 319072.449 269289.0648 246776.3956 251418.7704 255421.2145 258483.6166 246956.52 255008.8851 273569.7522 274007.6903 237798.9508 253741.3965 535654.4552 278094.4419 317650.157 344409.7043 924478.5226 1667192.024 1823292.813 1832950.276 1703688.709 1819667.727 1467287.601 849250.9072 608803.4117 561282.0238 566934.8716 480940.9247 442870.6382 488097.693 452329.6273 398341.6444 392139.6159 446435.8762 478467.8038 376249.8552 397773.4018 392375.9181 350057.1221 296433.2878 310247.2703 299146.3261 387370.8473 402817.2538 297497.7979 300003.1269 256991.5284 267546.5784 272936.1743 270170.5514 195261.7733 244052.4228 220210.5513 259322.6708 213466.2438 252067.6351 232277.0807 253894.2937 251725.1777 226902.2742 257449.3433 351251.7792 285690.9051 255746.2586 599586.6406 1128341.533 1193358.485 1567617.506 1694169.101 1701867.984 1321821.978 877790.7355 622103.5143 544538.7 515672.4632 494044.071 419972.1701 362006.4101 337258.0224 327546.8291 347721.0115 358252.9649 314237.9989 298370.2531 282246.6583 250881.5305 278314.4169 271731.7332 421249.2865 331143.6147 367408.6125 372706.0914 313593.9066 474666.8093 245300.106 213300.677 262224.0271 223975.6675 217092.8614 207417.0017 198448.4517 281135.1413 316489.9809 425577.434 291151.5654 246818.1718 243115.8113 220979.1267 200612.0997 350441.6952 303852.4882 295860.7194 603247.7417 1282712.842 1480148.654 1326943.807 1542606.919 1746663.927 1232759.625 777388.588 538298.6574 484971.6465 440333.3171 424456.2294 341613.8648 0 314353.2297 327552.0111 278199.571 282935.2088 300101.6061 305880.9786 265564.1382 271432.1031 356211.9096 265007.4134 447603.8575 327412.5815 329405.6627 347711.6732 273767.9625 259778.9699 263268.6835 264150.9648 253526.8284 230323.8922 292997.3214 230775.2996 271483.7682 298542.0482 252726.6815 247350.8599 211966.8789 260089.9541 276320.418 310683.3505 308713.1212 757580.9772 1322119.08 1460010.958 1092352.385 - - - - - 164.9301 16.6 4 164.9352_48.5 2367445.92 3154690.378 850598.6033 2119549.199 2823374.141 1952900.318 0 2066512.411 2187234.551 736729.8063 962416.9438 720758.4288 0 743302.6765 2212205.119 2162811.299 2763483.219 2197016.528 2646877.205 1663191.713 1212161.61 575697.0207 1091116.057 0 0 441592.4035 0 924118.0902 734911.6503 0 0 0 1424207.982 0 2353730.995 0 351699.5293 896902.4776 504078.7223 0 830726.2876 2931033.097 1323730.853 3936226.358 637511.9497 2056740.892 1041281.879 1165986.721 1732853.045 987233.7193 5124917.476 3095626.691 436446.7523 853319.6599 0 1608269.261 1751434.653 0 2130689.84 0 623898.4659 0 1993813.145 0 0 0 1169138.731 2123900.542 1662113.333 0 0 0 703171.6769 694217.8552 0 1793624.148 1944343.102 437954.7925 1204182.183 0 1134236.018 0 2021479.849 0 1973442.132 0 635293.3887 2035817.811 1072674.485 1874314.098 1562695.805 2221113.463 965304.3384 862762.9489 1432607.518 1238865.326 1467250.132 1068521.041 1185275.662 953709.1601 488306.4929 555271.423 1602387.166 467992.2833 824072.3807 576215.5004 1879015.787 2778634.564 1338340.026 0 3842635.56 3539373.315 4803917.717 2935051.094 0 3084436.368 688388.3517 3705417.524 0 1468895.848 580992.6462 612609.4841 939738.9896 0 4327429.992 1962494.659 0 893807.2388 1563365.493 1923095.519 0 1217092.736 1140636.696 0 0 2188427.506 2217624.18 2615420.709 0 0 827670.7923 791592.7145 1465063.018 1203804.598 1229153.863 1018705.567 1339327.438 956225.1802 411979.1534 451832.5987 2230795.602 1369242.283 1662944.552 0 0 0 0 1831478.442 2571096.278 846995.8545 0 649855.1034 1525543.505 0 0 579020.7061 2094702.389 528733.2787 561783.9355 985195.3114 5993300.495 1488222.685 728760.8666 3717971.584 2719191.908 3666012.147 3654096.698 1530401.906 3833631.671 2876432.106 1690432.915 1230936.986 1320104.306 1898514.958 1446442.065 740210.3751 785994.2164 1270570.294 1380157.153 1226425.548 688744.9612 - - - - - 164.9352 48.5 4 164.9577_65.8 1494811.193 0 2435788.471 2127452.18 3352506.02 3133617.015 891525.1191 1419015.12 1529743.805 2013925.203 1614202.134 0 873029.2632 2034255.584 1454108.57 1506169.603 2288220.57 1558112.605 1665893.965 972410.2398 0 2907766.353 2036261.491 2123138.994 3010986.659 2948342.446 1601130.85 0 2078561.159 1195347.254 2049347.411 1480578.793 1920699.807 2004839.608 1823564.892 1858033.877 1731530.041 2149042.036 0 2046505.998 1970244.723 2630583.305 2401797.907 2165750.895 2694088.991 3126807.697 0 221615.911 0 1043029.937 962116.6156 988311.5757 2270465.127 2755847.97 2148204.365 1175130.594 2039489.506 1884546.014 1895514.505 661115.5223 1088281.862 1950472.835 3260236.888 2026385.567 1310997.939 1148775.524 1980431.351 736838.7846 635555.1289 840562.4491 1317198.372 1582698.571 1709131.972 1560628.881 2027746.303 1423818.886 2538379.107 616705.6404 1904952.363 1667005.904 1523016.81 2032093.144 1077630.85 1725793.164 2073231.934 1637673.342 659678.0584 1728751.866 1398110.91 2506783.479 1020324.115 1987577.958 3700334.923 3823613.498 1020602.447 1239758.139 499232.1175 1425854.246 1603725.043 544407.6011 1415345.477 1314395.738 2798719.419 530774.7903 2359100.327 2032983.592 679891.5121 2118165.989 1379215.778 1430920.525 2510292.217 560946.3025 3309900.843 1205358.016 610361.3724 2231088.186 591652.8132 1849726.754 694784.4284 630157.4098 1499106.431 1116271.477 675182.5055 1810046.909 1944667.684 2612955.845 1146955.408 1968182.489 2476500.633 998730.5928 2172214.677 1217622.92 1199037.458 778676.1279 2075155.241 1853560.971 1870017 2183477.689 2054964.055 3500577.735 2964839.915 3398519.03 1053287.694 866639.4974 1472817.573 4595759.389 725489.0829 1680008.966 1269014.179 1754284.717 1903791.559 1084702.839 669282.5075 696733.2612 828840.1574 2162696.137 1529053.712 1351738.33 664870.4914 1114379.462 2733879.232 2617847.066 2087771.883 3545325.792 1972273.228 1798772.45 753309.9992 868738.5649 1326361.466 2900610.726 2080634.019 1174336.884 633270.5197 1418774.609 1545006.685 3054945.514 1828916.813 1317277.226 3103385.438 1218369.254 756440.2625 1317709.562 2265674.171 737286.7932 2697827.81 2601152.616 2512175.998 675201.0797 643827.0627 1885470.812 2349543.926 C00957 Mercaptopyruvate;3-Mercaptopyruvic acid;3-Mercaptopyruvate M+2Na-H Unique InChIKey=OJOLFAIGOXZBCI-UHFFFAOYSA-N 164.9577 65.8 4 164.9814_140.4 583276.8312 115845.8511 0 0 0 0 149945.5003 0 974647.1811 0 0 0 0 508735.9156 616111.7336 0 481684.5342 448718.6067 301727.5119 376629.632 0 0 299625.0894 719046.6843 0 445700.7788 218997.8786 547750.2474 648831.7234 1289950.704 771841.1434 0 504070.0039 734997.0486 892865.8866 0 0 0 329792.5677 543226.1614 166242.3729 643882.1599 602008.4699 444942.2494 0 0 0 0 0 0 0 0 0 235364.0992 502643.3215 387685.0108 480452.7707 949748.9246 493685.9975 734684.3769 497841.6567 578432.1527 152293.2811 850657.0898 677128.1529 696048.5278 1148530.987 346137.295 136794.5966 941009.0878 398989.0981 203982.5971 156906.5108 57163.42489 531731.726 501742.1015 249939.7745 435489.4169 446180.5858 317652.5283 564041.2809 504595.057 942825.2468 933242.0924 752724.9175 222118.7674 920467.4448 429581.7552 369560.5421 271121.5722 237925.525 289234.7429 171799.7416 283535.2879 0 0 0 882459.9254 0 0 135962.4213 152708.6874 103485.68 247693.3043 360460.2217 53697.7898 215010.1048 115797.8793 953776.8671 469010.6231 254400.0746 599819.4043 745588.845 773692.944 363531.4428 680034.1517 484846.4766 562781.5877 0 544352.5976 234382.0915 162167.4936 432648.4751 198566.9399 417965.9587 0 0 757477.7288 747249.1069 1746329.237 901118.2518 886017.8275 160459.3955 582059.5659 0 347808.4549 494284.7618 408797.4973 497371.2349 105533.9002 532761.2686 338055.6989 0 0 167401.8803 40278.69842 0 0 246379.3691 124972.1747 0 645687.3827 910775.0023 85065.21381 0 0 223602.2891 800514.8103 492161.1258 417424.6051 225242.7665 647679.862 1521081.212 0 0 113048.1301 128447.019 175471.1784 590145.6011 537236.4971 480542.0946 643446.4412 251143.8429 412204.4248 0 0 39034.24385 518156.1793 91048.0924 923151.4559 639242.2028 0 434188.1402 301465.774 674370.1811 383401.2698 772756.2849 0 0 0 0 C20209 Meconic acid;Poppy acid M+H-2H2O Multiple InChIKey=ZEGRKMXCOCRTCS-UHFFFAOYSA-N 164.9814 140.4 4 164.9814_290.7 1001854.855 0 0 0 0 289259.5687 524495.2083 0 1793494.777 0 0 584603.6657 433003.5333 620237.646 553162.9782 1081357.836 510088.1907 944622.0066 426244.4732 662698.4018 512425.9629 627861.4615 344859.0026 539254.3462 0 503354.3325 784331.8056 464414.7792 458111.2379 643134.2946 824939.0428 0 502145.8182 474631.5659 482809.8236 0 489841.7474 599668.0529 312451.9277 462152.495 445784.4384 285715.0486 373766.7796 807418.0574 0 459076.2123 0 0 203011.8945 94419.02749 0 0 1010025.596 155192.7538 826843.1913 806733.4147 516794.1743 713124.5082 843921.587 579143.8731 557222.1417 568510.6994 536886.4911 777938.054 226674.8227 707900.9176 695965.43 443569.8058 632359.5479 595314.5455 429899.7377 257005.539 630508.9978 318779.2498 454138.2865 569112.7853 863813.9437 568566.2031 597784.6412 569593.2042 1085138.926 791228.786 657912.7242 488450.5617 721856.958 639425.7858 445692.1767 391181.3558 424586.8266 634650.4513 687583.6456 799385.9828 434566.0866 498444.5247 0 0 0 488172.7989 0 0 459365.0639 586845.0568 505422.6795 699625.8297 350970.7943 365638.1506 494973.8175 880823.6641 487321.1675 351937.8482 485025.4171 606579.6421 616747.078 382998.1059 1070750.832 670406.9854 388557.552 805207.6212 0 682248.4941 494262.3421 657918.1744 709514.2906 570488.2529 505848.718 0 273310.3459 512385.9135 834165.3164 936989.2216 1110553.346 672744.8494 920643.7817 495932.627 0 645625.0024 299305.8256 577502.0679 619218.1905 0 304651.1383 735114.9271 0 332112.351 0 149653.8545 0 0 366256.7995 406157.2312 687504.8253 685815.7147 440911.3184 611716.9627 0 0 766383.3644 609704.5315 717667.1871 610372.2171 842910.8466 590046.6433 691141.8943 0 0 592180.5588 701129.055 756726.2202 438840.1539 611408.3733 541843.9526 864574.8526 796364.5518 225077.4554 0 151982.7189 460565.763 335853.5735 603888.9709 365622.0199 724237.6724 0 549015.9289 459011.9113 683148.7986 732837.2333 406125.4731 0 0 217708.2344 0 C20209 Meconic acid;Poppy acid M+H-2H2O Multiple InChIKey=ZEGRKMXCOCRTCS-UHFFFAOYSA-N 164.9814 290.7 4 164.9925_238.8 0 0 0 0 311699.8048 195866.3231 0 0 0 0 0 0 0 0 722826.3376 0 0 0 0 2392601.482 0 0 0 0 0 657160.8315 0 0 0 0 0 0 1981619.796 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 721418.0976 0 411716.4615 0 0 682938.6588 0 0 0 1034120.597 0 3593815.899 0 0 0 723440.5079 0 1340684.686 0 0 0 0 0 354016.1297 0 0 0 0 0 0 174731.8506 0 0 0 0 0 0 1420604.71 0 0 626634.569 0 0 0 0 0 0 570543.969 0 0 1043071.08 0 0 0 2498071.699 1774962.203 0 0 0 0 0 0 0 0 0 0 0 0 0 0 690004.2957 0 341986.7477 0 0 0 0 0 0 0 2950212.86 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258479.6922 0 0 0 0 1931795.883 0 0 0 0 0 0 739102.3559 0 0 0 0 0 882340.5729 655870.3917 0 0 0 0 0 0 0 0 0 1483681.068 0 1244253.14 0 240263.4252 0 0 0 0 0 0 - - - - - 164.9925 238.8 4 165.0135_62.6 3484942.581 0 4942306.202 5061000.499 7789733.741 7425567.17 6499054.604 7947898.604 8248240.389 12565657.79 13085389.62 12392215.21 7642150.406 9821816.798 6389798.814 9578981.951 5442821.388 5214760.094 10120532.62 10811996.51 13179800.49 9671308.56 5346319.951 8725175.5 7250633.343 7083414.324 6611951.546 13504536.63 9791319.851 7124534.069 8328405.937 9358436.841 5850741.121 6325495.668 8816582.649 11767418.18 11549871.06 7714848.209 7451412.933 7808052.144 7344753.299 7029950.371 11961419.05 11209127.78 6628791.591 7135120.469 5469053.508 5310718.684 1883990.747 923751.158 4414331.471 3753872.874 5807558.802 5384226.846 9462066.562 9675947.719 9658302.931 10119954.55 8341384.209 16947165.9 8915340.659 8564212.688 9545820.67 7576684.788 6998659.353 6398111.944 9187036.814 10061713.8 11606404.87 9959293.633 6116279.732 6769175.566 4736790.304 4651259.991 9283224.357 12168086.15 5410037.962 9752293.116 8202185.676 7067335.453 8891294.252 8224294.161 10414546.7 9703064.45 7358856.892 11189622.07 8767854.702 7442218.97 8164791.098 10382855.13 6822495.827 8730849.853 6607337.029 7001672.196 3513604.245 3562939.061 1010721.596 1199607.362 5226740.056 5130183.251 4802006.611 4573301.901 10555621.32 6123938.297 6237190.106 6693652.57 10084703.25 6746112.945 9507755.756 8646478.17 1764718.735 11844757.68 8411489.227 11860478.94 8181462.234 7948133.263 7155545.885 10802736.27 10518092.9 10659886.69 4555526.354 4503033.769 10365813.75 5799374.878 8072358.662 10768284.71 8705883.242 6621058.238 11260704.1 10438045.98 10362665.03 7484949.875 9016493.188 7769745.813 12427488.64 9347083.502 11282373.6 8988101.746 13060832.51 6112534.118 6569828.602 6393447.292 4841735.101 5243626.961 1159361.148 1088653.056 5453646.935 5554896.851 4509768.339 4606577.732 8574983.883 6015316.789 6948127.71 7080329.196 10197513.5 8107725.24 6957670.6 6181049.258 9268380.187 10792065.39 8812112.543 13635871.93 8716935.629 6157195.345 8869908.348 8686245.8 7924713.383 4066439.587 4414360.703 8499884.992 8606739.843 11246866.8 5185078.425 12477875.51 12270634.73 10519362.01 9505501.528 7809241.317 6089594.562 11158022.54 11923729.2 9134363.597 7619682.469 12399558.36 10278635.21 6730039.522 6903085.034 5464333.326 5677298.237 1030937.412 8369593.06 C01796;C02022;C02045;C06463;C15587 D-Erythrose;D-Erythrulose;D-glycero-Tetrulose;L-Erythrulose;L-glycero-Tetrulose;D-Threose;D-threo-Tetrose;Purine;Purine base M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=FMAORJIQYMIRHF-HERZVMAMSA-N;NA;InChIKey=UQPHVQVXLPRNCX-VKHMYHEASA-N;NA;InChIKey=KDCGOANMDULRCW-UHFFFAOYSA-N 165.0135 62.6 4;4;4;4;4 165.0328_69.7 4305933.687 4143275.689 3838269.821 3871666.773 1879450.393 1772069.462 367444.8463 112858.1347 282493.6441 254617.3578 470577.6112 530455.4521 3529480.48 412368.9189 566270.546 750168.323 359045.5656 75486.10931 206264.2646 442431.2651 336338.3921 336843.4355 1648430.616 250670.8985 1837907.079 1879964.667 787190.7739 1103324.211 521264.4532 322015.2028 370837.9995 383524.2152 527880.1263 734112.426 611344.6811 386979.3451 1062395.388 821507.8801 658609.3596 877047.3586 645259.0712 739524.4343 567295.9292 446835.2964 1771200.998 1919401.305 3877480.178 3832907.394 4241354.591 4801914.244 4146049.948 4297284.957 1243008.225 1219488.224 420754.6462 348944.6775 255445.783 696359.983 406616.3659 1658633.231 784849.6978 681875.8327 749758.313 1184971.593 772491.6302 567500.5526 204891.9787 915351.1625 1059535.682 822290.1157 456331.7748 663922.8107 1072705.442 1045989.534 519712.8599 442424.0743 1035749.496 390181.1872 693736.2885 608680.265 383333.7259 558682.9892 572370.2823 790379.3777 864459.5416 3246675.008 917560.3218 780220.7207 229519.1032 907835.6976 240697.144 203724.2439 1766624.753 1979611.529 3838958.157 4163968.637 4462534.48 4285733.689 4340810.474 4378360.521 919779.5455 969557.7877 823538.5962 92934.19706 2558095.423 164468.3732 654156.2488 1579525.416 331288.4641 785035.6477 1164504.69 342364.1347 443924.5282 346337.8291 487362.1772 585970.6651 550238.3405 337906.3117 508428.8142 787098.4199 968197.5353 855831.9008 368613.7215 1143589.477 705201.7566 672657.2169 679982.7028 345384.9273 1049331.109 2386063.378 365248.2805 678439.8891 1326696.34 405676.6537 1358090.914 368720.7843 395095.3488 453923.5989 764521.3867 361372.265 1859841.486 1691417.159 4078008.347 3811395.039 4395616.831 3173293.684 3432697.757 3393033.49 878770.7536 818228.2881 465093.3569 356818.5645 2532594.202 593074.9891 616841.1023 0 873123.9121 1197085.394 862441.3057 465913.1541 796022.3447 936037.7247 768203.4229 3793877.967 604733.779 718949.561 486819.9822 757025.1825 767548.6319 366101.0816 334963.1051 0 346596.4975 398297.5909 635697.0523 317769.53 0 510265.6264 1062763.34 546752.9102 612466.5933 509874.9683 648974.8107 423380.3666 740016.6237 1375221.495 1476197.538 3243064.486 3212477.402 3326430.436 5172975.325 C02807 Acenaphthenequinone;Acenaphthoquinone;12-Diketoacenaphthene M+H-H2O Unique NA 165.0328 69.7 4 165.051_118.2 5331591.618 16428525.18 13658855.06 12963473.35 36809340.59 35094796.01 9587003.664 11655761.26 8704221.293 55655283.28 47887611.49 24372462.49 56281965.42 56924987.19 26075881.08 65095665.8 40574647.1 20526527.11 35048804.06 28899055.43 29807220.7 38366623.59 16206734.02 27992758.46 26778943.41 67942810.68 17547128.11 49269933.36 43825500.56 56629553.96 38043737.24 40605382.41 48955942.07 32494913.02 35781802.35 59575342.91 38948015.85 26715042.71 18438784.19 27430941.67 35355226.66 74512949.1 77871634.47 28006084.58 68042839.05 49869159.96 15389324.49 14763594.5 15742108.06 1939974.65 1150109.838 1152090.465 10812922.75 11433564.56 41760696.04 21823638.55 25708889.54 30385546.11 26002641.41 31535646.32 9396227.368 16457847.81 38875255.71 54237278.91 45494819.11 23062164.58 27573229.2 35967214.55 41273153.5 34104150.61 25423784.5 44639545.98 12091880.89 10786512.3 35784404.73 68172262.48 48753551.57 30738829.58 40049904.17 50874417.22 37206857.78 35261601.26 73859376.59 74209418.75 40534225.45 93599179.04 55228312.4 37179971.75 33834044.08 65868761.84 31635434.59 50575744.79 67192621.51 63601435.68 5831767.789 3325426.122 3392561.924 4320215.259 5262746.044 4931220.365 10014028.12 9822016.257 52827080.83 18945207.99 43798734.51 25619489.62 31627498.51 32286641.57 37565241.84 36754043.46 51526286.43 23377164.22 80475137.15 51686799.82 29089370.93 32562331.15 27259707.61 34348051.85 39565187.8 33981203.42 9255642.45 8311535.109 37479055.17 26907346.52 58277581.85 64062872.98 33002933.99 50569661.93 112634519.3 92067325.15 77216704.67 36344226.07 60970233.33 30355345.13 68098225.69 29426107.47 31027619.24 34097087.88 45197394.74 40059531.59 34182726.86 47802848.78 7613463.183 7135415.422 5945975.897 4871628.45 5496774.147 5480315.47 7051698.685 7766703.513 44555770.19 11795347.74 14494271.6 12836873.22 36324475.43 56006921.36 39358736.84 59965746.39 34072475.7 49247229.09 46321277.74 67259948.62 61254211.48 47361374.27 36715054.81 50537374.32 30400859.2 7923620.983 7967935.627 72104034.89 79510173.39 52880652.07 13064687.67 51626802.8 70143973.42 89714293.44 53402535.78 32408560.65 48608822.26 45598156.59 47745744.07 45272625.55 37340068.26 35730127.62 54203238.62 41015411.87 31739841.41 7280292.106 6465981.685 5711423.608 5012338.42 - - - - - 165.051 118.2 4 165.0547_53.6 24638193.44 25844493.63 23140488.66 26456163.48 34213568.54 31122982.76 12162724.08 16776781.63 15694375.67 22529815.68 25207523.95 22380703.99 55751474.37 22543217.41 19287099.24 28037417.33 20018869.8 15622301.65 18118227.85 18490700.81 17155999.56 23273493.79 27651692.51 17356439.99 29280558.09 34034177.62 17226582.99 23466137.03 17189572.29 21859968.6 14871649.49 19325343.09 17690676.75 12415517.58 18065509.34 20036335.07 27131208.25 21193540.14 13968347.76 16128821.16 15031692.56 23041742.6 18815734.85 14926607.93 27716382.03 30982181.33 24947033.61 29764846.7 25598031.5 30863742.21 49798744.94 50348520.46 27193788.08 27540254.2 17463102.86 17261832.83 17138953.96 16956910.81 17123005.99 21333248.23 16833583.5 19798735.92 18575732.2 18259160.72 16759575 17453124.03 16425600.68 20592393.26 17147546.5 17787443.03 17590550.54 17625107.96 26408838.84 26242653.04 17520584.92 18107693.79 18275007.38 18641819.72 18250938.91 17069174.93 17102902.48 18961319.43 19213482.95 18707071.35 19003175.49 22846368.04 17965422.81 17106286.72 21061194.29 20195802.73 20756300.78 20461605.42 28201288.52 28226749.07 42608384.25 42561428.55 28598675.07 30089453.96 38090668.03 37668037.93 25199249.52 25514773.23 12275938.19 10945646.79 29993159.85 15209928.58 14152375.91 15781006.86 15575510.48 14440223.05 28734728.96 14169084.4 16579029.06 14439270.28 16004822.96 17841036.47 17306100.01 14410287.6 17082022.69 14289808.15 27250365.56 27837136.94 17344505.39 20417271.92 38616191.14 17135920.76 16325115.23 15190110.26 23326020.22 39269239.49 15871236.37 19519725.24 27226427.77 20890062.74 25204251.24 17408475.62 18941460.84 22350151.21 20943431.18 27821765.51 28135287.95 28377319.79 38674890.88 38280745.84 31034835.91 34967953.74 30129250.69 28987562.95 26288772.48 26637297.29 13072897.65 16242267.12 14522763.04 15325058.76 19718207.91 17011963.97 16164270 18606399.06 17789371.46 14069860.02 17345197.5 25543046.94 10517941.29 16142174.75 9263388.042 18910796.09 19562444.03 28689642.02 27943352.52 22389541.26 31944132.49 21673039.98 23909089.25 15103501.24 22050888.83 33794302.36 19768355.02 25963718.89 33239010.08 24653209.03 23121445.01 22065727.91 16695295.03 18251702.08 18193501.05 26671090.8 27110968.64 31633886.04 30801122.39 39097064.41 32166923.98 C00166;C00166;C00166;C00166;C00166;C00166;C00166;C00166;C00166 4-Coumarate;p-Coumaric acid;trans-4-Hydroxycinnamate;trans-p-Hydroxycinnamate;4-Hydroxycinnamic acid;4-Hydroxycinnamate;cis-p-Coumarate;trans-3-Hydroxycinnamate;(2E)-3-(3-Hydroxyphenyl)prop-2-enoate;3-Oxo-3-phenylpropanoate;Benzoylacetate;3-Oxo-3-phenylpropionate;3-Oxo-3-phenylpropionic acid;trans-2-Hydroxycinnamate;trans-2-Hydroxycinnamic acid;2-Hydroxycinnamate;2-Coumaric acid;o-Coumaric acid;2-Coumarate;cis-2-Hydroxycinnamate;2-Coumarinate;Phenylpyruvate;Phenylpyruvic acid;alpha-Ketohydrocinnamic acid;keto-Phenylpyruvate;3-Phenyl-2-oxopropanoate;2-Oxo-3-phenylpropanoate;Caffeic aldehyde;34-Dihydroxycinnamaldehyde;Caffeyl aldehyde;2-Hydroxy-3-phenylpropenoate;enol-Phenylpyruvate;enol-Phenylpyruvic acid;enol-alpha-Ketohydrocinnamic acid M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=BTNMPGBKDVTSJY-UHFFFAOYSA-N;InChIKey=BTNMPGBKDVTSJY-UHFFFAOYSA-N;InChIKey=BTNMPGBKDVTSJY-UHFFFAOYSA-N;InChIKey=BTNMPGBKDVTSJY-UHFFFAOYSA-N;InChIKey=BTNMPGBKDVTSJY-UHFFFAOYSA-N;InChIKey=BTNMPGBKDVTSJY-UHFFFAOYSA-N;InChIKey=BTNMPGBKDVTSJY-UHFFFAOYSA-N;InChIKey=BTNMPGBKDVTSJY-UHFFFAOYSA-N;InChIKey=BTNMPGBKDVTSJY-UHFFFAOYSA-N 165.0547 53.6 1;1;1;1;1;1;1;1;1 165.0627_118 0 0 0 268618.0489 3551894.983 3037611.709 0 1200757.41 4652195.532 2978668.862 1182659.946 0 3282634.384 1837832.214 1742699.435 4850493.282 2352505.078 1006524.21 1584290.313 466779.9871 3089802.851 4107961.654 788956.2986 1057718.087 3677416.497 2819399.537 4557969.357 5190959.801 3257721.681 3566244.139 4607574.536 1892165.476 5836409.986 4426576.688 4109411.686 8404631.651 1964694.538 1424909.268 884187.2331 1555139.057 0 4035214.329 6578758.33 7194736.736 5005698.771 2245674.605 0 0 297036.3475 341286.2962 544516.3431 652793.9861 1730629.498 1636161.991 2065239.726 1170012.887 1997239.445 2392006.578 1627251.84 3144262.293 1036234.666 1336205.571 2059524.232 1534490.292 2123515.921 1426671.727 780510.9865 1273964.866 12513229.67 1566035.087 1015352.581 1178305.582 1318090.236 1237477.263 902318.5331 6426654.696 2236119.544 1681372.714 2315224.611 4733814.692 2621652.211 1460015.052 3888223.109 3869354.293 861864.8455 8985387.121 2434605.78 2087934.825 1336327.11 3632513.283 1476247.158 706077.3096 3532601.069 2644915.333 531642.6257 0 617802.0091 493464.839 447619.7267 804762.5685 785704.8226 822223.0233 1161160.231 2683383.424 3003967.694 1005932.282 1187756.135 1534049.238 1064942.437 7627675.436 3488751.933 1381675.805 4360646.025 2267341.582 2268645.131 3046710.763 1782170.738 1169314.014 1621356.49 1426392.38 803117.2223 759916.5479 1565351.944 1259458.033 4060103.981 5955485.678 996646.1737 5031763.504 10102936.36 10375493.02 5739366.065 2726670.468 7409255.238 2283661.269 5354795.988 1444550.066 1779136.556 2004939.273 1846669.132 1864607.54 1943197.12 2289196.048 549425.0099 601937.3352 640830.8001 0 0 0 169136.2709 58564.07847 1837452.88 609687.9518 1367152.659 525426.8861 3344151.802 3073441.153 2239277.998 2777663.219 3229044.899 4814850.807 3078128.025 4671002.282 2875644.836 1811953.621 2189123.768 3378523.389 1048055.251 246165.5935 93301.77136 3468190.773 5877931.335 3415558.818 1095949.273 3580715.021 2008490.267 4959653.148 3892871.221 1442964.181 6103505.756 1364574.854 2436723.527 1416260.397 3065629.87 10939838.48 4464235.601 5243278.098 2859174.149 0 0 0 0 C01659 Acrylamide;2-Propenamide 2M+Na Unique InChIKey=HRPVXLWXLXDGHG-UHFFFAOYSA-N 165.0627 118 4 165.0651_35.9 0 0 0 0 1650188.133 1377820.789 1062008.645 0 4513359.914 0 0 404449.4823 1726219.808 0 522914.667 0 0 329121.7446 578444.6801 0 0 0 0 553479.4913 1142202.336 1234360.848 1008984.197 0 0 0 415900.8678 313262.2485 512888.154 968831.0509 0 0 0 0 793158.866 0 0 163601.7759 0 0 775669.1232 882682.2143 0 0 0 0 0 0 1116093.398 1335717.249 698668.8167 1076281.489 370470.0688 0 0 544578.6486 0 0 0 0 0 0 833492.7082 0 3790947.501 1294170.761 0 0 876133.89 885900.6489 0 2651918.738 627217.6464 0 0 0 0 0 0 0 0 2205592.045 514241.7739 1010736.809 0 0 0 715111.8377 630478.074 631294.7371 0 0 0 0 0 0 602766.9942 514596.9594 315500.2696 4966429.492 2024155.801 348961.0878 148996.6226 0 0 1422690.961 0 621899.5912 0 590369.3562 0 551999.8558 593192.0225 0 371382.7632 580242.0394 393088.7864 419874.3308 565030.4083 358017.9505 985556.5632 1399915.396 0 1665098.814 0 1426098.497 0 714676.6867 1911425.351 0 939930.7995 529921.5702 729525.6416 0 0 0 457899.8709 496910.959 0 0 157421.4839 0 0 0 409775.7909 1440117.852 605917.8227 0 1931647.525 0 344976.8255 281286.1956 0 0 1234727.056 727709.4932 0 1729292.446 0 0 0 1292867.821 4701.140928 794568.0523 788499.6499 0 319253.1312 2187232.729 1210978.048 2525855.463 110973.9914 785903.9312 0 40701.2737 0 430685.2759 716771.0858 77363.67865 938680.4783 2544650.771 0 748113.7835 559994.524 0 0 0 0 C01526 Ricinine M+H Unique InChIKey=PETSAYFQSGAEQY-UHFFFAOYSA-N 165.0651 35.9 3 165.0678_125.1 1501402.423 10516739.21 6485190.373 5814946.038 41838887.95 41896146.25 11178665.46 23896484.87 30883036.59 40033422.72 37340938.91 24245605.21 35403966.32 33499914.21 20524307.32 49905951.48 37004845.97 12058078.92 28315460.03 20123480.24 29700475.43 47367618.12 18074856.36 18003849.21 46501756.96 37508968.25 21630329.78 29986109.47 36868400.23 39598452.57 35469148.84 27180926.33 38374121.95 25004366.85 29020684.17 32862258.51 27967483.51 28634876.29 17131283.18 21017426.26 20484160.07 40807246.58 48867735.52 40717543.69 47021749.44 39128431.85 6622636.392 5897712.733 6982371.707 9523759.738 8319741.049 8613808.92 15951155.83 15949174.33 36077707.91 12859178.95 23492396.88 28749805.93 29993721.41 32081874.73 14571824.92 21535214.69 43599301.81 29113369.47 38930097.26 20452380.32 19987165.18 29711929.59 30253904.78 28486047.6 22269420.54 32072119.66 11822806.14 12911213.8 8789994.322 38276694.74 29961003.88 16864502.75 29481628.79 41654278.34 29251611.69 37617303.01 49790641.58 51449451.04 30882256.1 42842386.39 36994377.84 26288995.63 26761154.43 47502052.25 15185422.49 19780658.21 51714491.26 41573826.49 8341919.291 7477922.754 8095223.185 6475186.785 7004441.075 6927136.299 11744006.27 10457964.48 31798031.64 18040604.99 35857587.51 26273723.51 28601205.93 28171281.18 30842503.59 30845162.57 38483583.37 27573394.32 55597402.8 28448607.08 27698209.24 21900564.22 22935087.16 30579629.7 26122490.97 18188115.03 9995970.038 9439960.112 23534443.17 26514713.17 39933547.02 42413117.36 25528332.66 35831768.01 31761617.84 56359043.58 54387741.03 35162740.47 38786604.22 30197985.79 41337630.14 21416139.75 23589711.8 27633228.37 31773389.17 30782093.12 30741638.01 31425715.69 7293629.386 7099466.709 7680115.902 8901699.511 8455595.661 8454702.035 9919654.095 10303959.68 34815102.15 12599779.22 13766619.66 13706243.37 31091731.3 40505662.84 30814768.83 40871383.47 21866802.77 30183156.77 43218764.07 45511497.96 39813837.91 37310715.97 29689279.44 35307811.18 27353235.85 10435538.33 9979213.583 44405001.92 50634013.61 41727859.17 16636697.95 35384253.17 41737359.29 40586377.64 38368833.36 19278896.15 29328917.66 33488251.92 30852589.22 30516580.02 28112208.11 26238626.51 34063652.52 34623061.7 29796387.37 9436874.976 8660382.066 8761366.158 7707359.598 C20639;C20651 O-Ureido-L-serine;(2S)-2-Amino-3-(carbamoylamino)oxypropanoate;(2S)-2-Amino-3-(carbamoylamino)oxypropanoic acid;O-Ureido-D-serine;(2R)-2-Amino-3-(carbamoylamino)oxypropanoate;(2R)-2-Amino-3-(carbamoylamino)oxypropanoic acid M_[+2];M_[+2] Multiple NA;NA 165.0678 125.1 2;2 165.0703_119.8 1300599.151 5157366.303 3397061.408 2988640.6 18365157.32 18300337.04 5180691.089 12251620.68 13508960.99 17384029.34 18240702.05 17303464.29 15919841.29 15066106.69 9327366.363 23595236.66 16135666.76 7555071.591 12219581.12 8902762.764 14352747.04 24384077.48 9255731.445 7953244.258 18353535.65 16875965.28 11066162.78 15457373.49 18675757.13 17817443.82 18215816.39 12982699.92 17762082.92 12156174.7 13541080.67 15047608.1 13287794.5 15475672.96 8464510.578 10564317.22 10330893.53 18102120.39 23893065.76 20801244.81 21352516.61 19099488.67 3271901.195 3019639.13 3413952.582 3531621.28 3121416.102 3014793.29 7049908.514 8101207.149 14642655.17 9473115.871 12090607.48 13578480.61 12598804.73 14496721.99 6101403.765 9328557.696 15653706.4 14214151.77 19585638.99 9435884.295 11016057.1 13647193.3 13498567.4 12343966.47 9892841.368 14488551.19 6000997.407 5444642.705 12230364.86 20620433.95 13686292.89 9261607.502 16036851.09 21749270.9 15901417.42 16112901.3 23087888.04 26165115.53 14995951.75 23414381.88 16903768.99 13986273.02 12841435.76 24590406.42 13234285.05 15777674.49 0 18963835.57 2965616.51 2593384.559 2775576.187 2800078.582 3088325.034 2909719.797 5267215.376 5160272.906 19113313.29 8512469.46 16022903.82 12761834.56 12818405.92 12254878.01 13663639.45 13460746.17 18419625.76 11905279.94 25706073.16 17859609.85 12608241.14 13688391 12101427.18 13918879.14 14909373.51 9857193.981 4804840.397 4371895.929 13495750.85 12132697.28 17930795.68 20509718.46 12697968.75 16156530.52 27087799.3 25473421.57 17018950.07 17484732.16 16783606.62 12976942.01 18617049.44 12299863.1 11204987 11938651.87 13051584.94 13567299.87 13771216.21 13914316.22 3060628.564 2950179.005 3231266.064 4178669.932 3927513.999 3953429.195 4864733.966 5062008.685 15753346.41 6013002.489 7805255.486 6535044.938 13656853.46 19170897.18 13133773.72 19372753.4 15649499.35 19140663.66 12564010.21 20378798.86 20063437.72 16889976.5 8769900.805 17466732.65 12967385.37 5092981.733 4700458.649 21399109.9 22896684.7 18373126.35 8662300.194 19055912.15 20800251.51 18317978.58 16941350.45 13059666.69 12369628.93 16392815.8 18139637.95 15426539.4 13576280.13 12041170.22 16981267.01 15432101.21 14354923.6 4394546.374 4115358.72 4070371.734 3334562.727 C20639;C20651 O-Ureido-L-serine;(2S)-2-Amino-3-(carbamoylamino)oxypropanoate;(2S)-2-Amino-3-(carbamoylamino)oxypropanoic acid;O-Ureido-D-serine;(2R)-2-Amino-3-(carbamoylamino)oxypropanoate;(2R)-2-Amino-3-(carbamoylamino)oxypropanoic acid M_[+2];M_[+2] Multiple NA;NA 165.0703 119.8 2;2 165.0757_31 1102391.597 4772547.002 0 0 814362.0632 790451.5789 1674222.075 2390687.471 2225416.994 3498838.529 3230507.664 11929226.16 3696126.831 3181024.373 2370895.054 4700997.955 2707637.818 2838471.268 2977168.85 2054345.162 3035853.918 2105902.312 3900484.945 1892259.754 854383.2958 518317.7401 19525400.27 5521758.35 2608885.392 3407630.949 5329186.85 4154221.219 2530257.548 4886518.513 3288983.969 2171466.699 2725791.576 2835100.198 3314532.215 4682035.5 1535422.358 2364759.437 1277757.312 1829953.219 790486.6224 654777.0275 0 14991667.54 8945782.83 2390756.378 0 0 0 0 6967000.289 4539163.143 501605.0266 0 5479309.804 3121698.523 3106480.949 4630698.856 3408715.333 6049904.345 4538183.486 3707279.346 4128590.339 5325767.884 6611604.878 2242892.458 8142244.008 4478765.711 0 0 5388925.933 7010477.311 1554800.272 7633247.055 2367284.707 7186760.014 4673101.648 6899917.96 6002320.063 6540792.554 7249796.249 5066734.511 5113950.266 2387190.345 3400520.345 7083859.05 11831574.76 8488498.698 4356732.143 0 0 0 3979353.563 2679594.951 2203658.583 0 1095174.564 1401160.816 2247085.532 2983690.542 3278076.865 3115652.558 3735143.45 5332388.835 3440488.25 33335416.26 2107031.635 2191877.753 2661929.342 3947481.572 3074941.873 3066307.564 2928360.97 5740749.078 2979060.247 3687034.795 1285570.335 1296880.493 5061175.978 2442735.679 2738606.6 3989142.95 3515726.548 4712088.563 3813334.997 2566161.81 3136681.606 3689431.595 6069142.579 3857853.95 3316661.277 3273630.496 2826187.401 3456502.657 2760791.984 3592263.594 1462405.134 1606036.362 2730183.434 9183997.893 3102734.361 4334772.144 24499072.82 0 1172868.014 1288879.997 2127821.267 6733053.375 2994262.798 2634346.178 2453713.878 2390113.294 4717692.044 4780556.861 2955865.985 2781643.477 2757627.276 3715937.316 2674086.634 2850554.226 0 3271160.873 6378948.425 1749200.159 1508164.274 2463133.629 2413005.404 2737224.886 5262525.822 3583251.64 3445959.362 2811437.129 6403521.871 2318151.398 1995849.373 3179602.031 5093941.415 3747800.47 4317117.426 2904937.891 3535612.206 1385928.61 1099965.662 7845056.415 0 3665962.995 2619544.729 C00507;C00586;C00861;C01018;C01019;C01684;C01721;C02095;C02338;C02431;C02476;C02522;C02781;C07326;C08258;C08259;C08352;C16538 L-Rhamnose;6-Deoxy-L-mannose;L-Mannomethylose;L-Rhamnopyranose;2-Deoxy-D-glucose;2-Deoxy-D-arabino-hexose;D-arabino-2-Deoxyhexose;L-Rhamnulose;6-Deoxy-L-fructose;6-Deoxy-D-galactose;D-Fucose;6-Deoxy-L-galactose;L-Fucose;D-Rhamnose;6-Deoxy-D-mannose;D-Mannomethylose;L-Fuculose;6-Deoxy-L-tagatose;beta-D-Fucose;beta-L-Rhamnose;beta-6-Deoxy-L-mannose;beta-L-Mannomethylose;beta-L-Rhamnopyranose;L-Rhamnofuranose;alpha-L-Rhamnose;alpha-6-Deoxy-L-mannose;alpha-L-Mannomethylose;alpha-L-Rhamnopyranose;6-Deoxy-D-glucose;D-Quinovose;D-Chinovose;D-Glucomethylose;Isorhamnose;D-Epifucose;Isorhodeose;2-Deoxy-D-galactose;15-Anhydro-D-glucitol;15-Anhydro-D-sorbitol;15-Anhydroglucitol;()-Quercitol;d-Quercitol;(-)-Viburnitol;Quinovose;alpha-D-Quinovopyranose;15-Anhydro-D-mannitol M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=SHZGCJCMOBCMKK-JFNONXLTSA-N;NA;InChIKey=QZNPNKJXABGCRC-OTWZMJIISA-N;InChIKey=SHZGCJCMOBCMKK-IDTWGPKGNA-N;InChIKey=SHZGCJCMOBCMKK-DHVFOXMCSA-N;NA;InChIKey=QZNPNKJXABGCRC-ACTOGZIJNA-N;InChIKey=SHZGCJCMOBCMKK-FPRJBGLDSA-N;NA;NA;NA;NA;InChIKey=PMMURAAUARKVCB-DUVQVXGLSA-N;InChIKey=MPCAJMNYNOGXPB-SLPGGIOYSA-N;NA;NA;NA;NA 165.0757 31 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 165.0911_13.5 4788429.125 6460058.576 1696744.043 1790136.214 638468.2636 855288.3705 739354.9267 661550.1297 833471.757 864648.3618 534622.1488 727626.6777 484981.1188 645203.0471 809326.8094 1141413.033 787932.8752 779062.1799 691021.1619 691667.599 437527.5298 486332.4857 779641.5361 610648.7215 904642.2757 748593.2903 802971.532 932668.6312 417263.2937 794004.7416 688019.4655 724756.822 752692.6531 626829.3784 714502.0318 561976.3026 696168.2867 641568.6084 689050.7474 562453.9929 686094.0811 727774.3021 973846.3258 535305.0278 910212.7761 852843.7474 1243166.409 5143947.01 6191602.42 8842786.685 1068865.738 1671762.208 1019281.048 1159503 1112117.684 941165.5601 1294143.993 810147.7794 678975.3761 561850.8576 774044.5894 903399.8124 1022298.372 1242550.419 1228879.154 754838.4136 605401.1425 940276.116 823503.9821 730014.441 600615.1093 858756.0202 887815.8794 779539.2696 790343.4706 839664.2361 1143233.686 1062078.092 863269.6461 704167.2441 907014.7846 772783.8569 789165.6237 682404.2195 751354.3132 709421.5079 538257.0807 436595.8023 579896.1514 632981.18 583326.4489 651597.463 726682.0551 1202095.012 1459391.799 1393067.383 8550187.207 7982901.797 1647914.674 0 926888.1992 983503.6422 801727.2626 732614.8975 763908.235 843355.3183 725491.0727 820098.8691 739496.8939 1146157.184 906917.1228 1161705.006 931481.1008 808428.5774 820016.5739 742841.1148 756473.1594 775646.1099 681996.4323 750129.0704 1071238.177 702267.7254 681224.5122 633884.9834 836942.2668 874629.806 740303.2953 914436.3326 604950.6228 906210.0274 803001.6894 629297.5988 1007550.861 712436.4739 835025.5695 781516.1968 887651.7625 634636.2148 774099.0515 655730.0004 1008031.3 1202682.056 872590.1256 2024627.774 9407285.179 6567054.297 1726053.62 930612.3032 826664.9623 729764.1077 711342.0427 562296.2769 599719.7479 761959.1216 785859.4866 1037898.488 853640.9935 852302.9998 722851.6663 685286.0796 657662.2811 639779.2034 711484.1585 633421.1891 549796.4045 542415.5075 587766.5827 744000.2488 789509.9322 839680.3113 946189.2454 845336.1685 645063.805 694505.0073 586581.9336 706749.4222 710334.9506 754695.0753 730051.4973 649965.5712 662527.9043 678276.438 824417.0766 837712.0955 917480.4543 555772.6362 762315.6392 922039.7391 825149.4115 6716942.933 8238329.196 C06578;C09858;C09904;C09905;C10453;C10469;C12303;C19229;C19729 p-Cumate;Evodone;beta-Thujaplicin;Hinokitiol;4-Isopropyltropolone;gamma-Thujaplicin;5-Isopropyltropolone;Eugenol;Isoeugenol;Phenethyl acetate;2-Phenylethyl acetate;Dihydrosafrole;12-(Methylenedioxy)-4-propylbenzene;(2E4E6E)-26-Dimethylocta-246-trienedial M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=CKMXAIVXVKGGFM-UHFFFAOYSA-N;NA;InChIKey=FUWUEFKEXZQKKA-UHFFFAOYSA-N;NA;InChIKey=RRAFCDWBNXTKKO-UHFFFAOYSA-N;InChIKey=BJIOGJUNALELMI-ONEGZZNKSA-N;InChIKey=MDHYEMXUFSJLGV-UHFFFAOYSA-N;NA;NA 165.0911 13.5 2;2;2;2;2;2;2;2;2 165.0911_288.2 992554.7305 1046838.331 739789.7399 1570757.775 2453595.632 1482355.737 2364761.405 1136859.419 606222.6767 1219669.534 1633889.769 806764.2358 754778.5848 1197653.409 1758857.7 2318767.465 1357369.181 492565.1367 1297021.158 1439537.391 1172918.115 461668.4714 573890.1439 305621.4576 690034.6841 1220619.125 975206.4502 2380805.847 463075.2542 1171597.056 297285.3638 1140442.965 535114.8315 1418546.12 1343564.391 1112779.298 1377462.908 1390965.88 1087156.92 981066.0042 1697997.887 1878812.851 1605825.038 1444389.95 1202406.467 1157398.346 1374827.422 1217813.214 1674273.416 1714173.203 1980820.904 1700540.844 1859902.136 1011302.738 1629454.128 549392.5788 2043695.671 2385501.129 632904.8442 472042.4513 0 644569.9622 1178516.406 693070.289 2436823.696 1007868.801 828526.1693 1114571.743 524844.5947 1661083.824 1447087.239 618491.5885 1688487.218 583183.2405 629174.6742 2502354.855 1326133.008 1020054.399 1216374.227 1675511.724 1521475.038 658750.3249 390274.7664 866044.531 646808.5582 1028123.614 863060.148 0 663105.4246 645565.7563 1609751.73 1008878.18 1350640.589 709557.7041 668083.6896 1688951.769 1298625.165 0 1197105.225 405105.8973 1407370.011 600176.4316 525897.9727 1058777.08 1694501.904 791571.654 1762959.514 739178.9824 1505860.977 2292316.265 1527694.029 1624149.307 1625952.827 1823941.772 743480.9968 0 1473166.98 674061.8886 993396.9637 1312987.184 651453.3366 1087639.964 1185755.216 1102877.323 681430.0184 1907855.562 1979521.302 1511093.417 1247846.02 1135641.999 0 1923651.351 1095158.205 715471.0753 613299.7639 631513.9592 1124653.919 0 834836.0023 153275.2495 2008867.124 1569385.932 173786.6242 841389.6815 527902.5889 1105897.138 1150647.491 1288927.713 1340682.311 1040513.817 870385.8991 1512400.298 265719.3621 692541.6785 855324.8872 469719.4792 3147627.094 1403304.557 709889.06 1413642.636 1139740.155 1308581.309 197862.5129 611094.0433 1010281.677 901759.6676 1264367.918 779945.8978 1289482.574 2377286.702 1847026.008 1187650.025 1670436.255 1521186.634 821836.3436 1655312.209 1635100.64 1301116.367 797890.9416 1569437.164 1226424.533 1193274.898 941861.0176 1806869.016 891528.2027 1306733.069 671630.8912 759402.4238 521724.2699 764356.873 2326279.183 - - - - - 165.0911 288.2 4 165.1122_32.9 325668.0043 503838.9573 1022027.97 1817857.057 0 0 717731.4794 1295642.997 0 0 1061190.575 5099266.369 0 1107465.391 0 1123329.384 1396090.504 0 0 0 1993932.413 0 564857.2588 0 0 0 5916338.653 1414346.671 2826467.194 0 0 0 0 0 0 0 0 3703471.393 3018026.414 3886396.825 610996.0112 1204703.383 0 0 0 0 0 0 768926.0704 0 0 0 0 0 3087086.136 1995286.144 0 0 0 3107488.173 1112684.527 905712.2894 1683287.875 1769365.358 0 1628608.433 1402630.629 902311.9125 2182333.808 1654900.52 1585485.513 3955854.361 28242.66488 0 2974493.885 0 2361261.691 1671493.407 1381315.196 1427592.915 0 0 1439017.894 0 0 5948794.174 0 4572912.315 1779902.306 1848360.592 0 4391356.256 0 0 0 0 0 0 0 0 0 83085.27505 1025611.397 0 0 1009865.701 1122688.389 2572437.71 1281768.012 0 0 0 1516437.026 933151.6046 3637602.773 1554666.594 1971796.059 1506108.598 9203662.212 1008356.388 0 0 0 2216689.852 1271644.454 0 1300381.367 4477826.157 2731458.576 0 1113510.839 768187.7768 5717666.092 1053135.902 0 1439290.831 0 1076443.241 1534121.36 1953884.669 0 0 99882.01246 781276.9224 0 0 0 0 0 0 2086706.948 1907398.72 1348302.011 1778803.393 1897789.817 0 0 0 4916936.369 3639830.835 816199.4326 2621274.262 0 0 0 1019707.769 2308587.143 0 0 4002559.074 2259554.77 0 1271178.911 0 1256869.074 1989221.219 2503104.603 4262971.33 0 760085.555 0 1202620.334 1694496.5 1918948.324 837881.9726 0 0 0 0 0 0 C07837;C07837;C19261;C19261;C19262;C19262 Fomepizole;4-Methylpyrazole;Fomepizole;4-Methylpyrazole;2-Methylimidazole;2-Methylimidazole;4-Methylimidazole;4-Methylimidazole 2M+H;M+2ACN+H;M+2ACN+H;2M+H;M+2ACN+H;2M+H Multiple InChIKey=RIKMMFOAQPJVMX-UHFFFAOYSA-N;InChIKey=RIKMMFOAQPJVMX-UHFFFAOYSA-N;NA;NA;NA;NA 165.1122 32.9 4;4;4;4;4;4 165.1275_12.6 788186.4984 2533336.594 351480.7255 1062506.067 265772.6827 141600.7712 217246.7143 232316.339 223300.3099 229263.8671 242748.1457 218742.2608 183703.6757 232475.399 163501.1407 223431.6658 224681.935 191890.9685 223523.1373 222129.3319 218009.5337 194081.7459 245809.6931 190946.1615 234089.8823 205070.5015 228013.5979 217729.8651 181890.0092 167157.8497 189100.9696 162514.5386 190903.4111 210241.1468 179392.3367 189757.2713 185835.104 211362.4483 213027.8021 211352.4175 185647.9816 95650.21395 207809.3911 214441.9079 215706.0292 189440.3454 188360.1224 1161593.781 2779961.327 2876508.998 157597.3927 1851799.947 220309.6905 230331.0267 239148.4509 0 238950.719 294323.5759 230415.2922 299218.9004 248406.8089 256386.5841 288601.0313 580485.8483 347789.1961 275000.4975 288952.6937 284787.8092 235279.7471 245026.5947 313603.2701 241808.6541 225197.5062 212463.8223 224646.0261 234898.8838 253256.6634 203814.9291 250127.1599 185875.5568 193885.3672 189711.7224 220759.8017 230614.6927 221298.35 263046.4781 203131.2106 202671.5048 187579.6386 210167.3791 231865.7432 181388.2108 152367.9263 202727.4036 1036961.611 0 2384988.802 2831617.383 202686.9787 66972.94543 238738.1313 273462.4838 272328.2584 262337.5644 275054.1722 247716.8258 278119.6461 267862.8847 290782.0185 310362.5368 306582.5716 262215.7315 289026.4452 186280.012 202791.5193 247843.7679 242874.556 293212.3891 273067.1162 261095.6545 124710.361 289686.7011 279748.2774 251479.1056 272364.0223 288257.7186 293735.0917 277622.8821 1807150.142 242963.3762 274736.2275 198077.7636 229602.0364 285994.377 302047.2422 228326.5241 278093.3145 249894.8843 260225.9245 289956.6986 242106.6155 217898.4106 35116.38308 195294.8634 1235818.114 1887040.306 32328.08856 240847.6622 175408.4425 173047.1842 217936.052 213336.6736 250369.2407 205320.6261 219105.8649 119744.5658 265157.0575 267204.6462 248062.4794 253338.2859 200878.9146 220860.5844 215600.5862 213773.0654 0 170681.9739 203103.3064 166143.5406 251679.2482 248291.2835 242155.5897 0 197057.4701 227850.3415 149640.3171 137997.5166 0 195646.3729 144112.2021 560255.6854 200703.7754 261944.232 585710.3492 228727.2852 208374.5368 163529.7658 137675.3189 1824098.795 124120.5482 2061456.005 1642756.156 C08490;C14226;C14466;C14697 Jasmone;cis-Jasmone;p-tert-Amylphenol;4-t-Amylphenol;4-tert-Pentylphenol;4-n-Pentylphenol;p-Amylphenol;4-Isopentylphenol;p-Isoamylphenol M+H;M+H;M+H;M+H Multiple InChIKey=XMLSXPIVAXONDL-PLNGDYQASA-N;NA;NA;NA 165.1275 12.6 2;2;2;2 165.1275_259.8 848971.1132 659620.9329 469704.1131 661173.6924 830978.7246 888009.0691 1017507.338 694745.0045 393977.4421 353021.8624 840834.8659 984825.5563 471429.8228 419639.5674 720976.5508 973512.3597 676313.4133 808746.0207 445321.9208 691087.5113 658477.7925 766981.8227 363702.8045 951369.0387 824189.9216 804533.519 458043.3724 332125.7302 676521.257 603203.7527 1020671.771 928339.0948 756357.2664 341248.8558 529101.6509 462004.7928 540369.8401 541766.4639 428671.9195 135523.5235 698028.7836 223116.1239 720687.0361 682623.316 687408.0201 257131.8221 640502.0921 535701.3212 195269.4904 1096316.727 366692.0873 477013.3344 487865.1601 795307.0277 975693.7219 789926.9667 917964.4589 910535.5171 531908.7941 460186.1502 670559.0603 759167.0194 1001770.557 708704.429 1289166.281 610887.8523 855252.1036 663437.2485 723566.3538 744714.1868 941460.5313 445312.7235 571919.0144 635470.071 860944.8901 452388.217 448285.4815 432630.8626 403881.8712 493077.3564 573468.9643 699365.8718 610599.3739 515057.6735 606929.6668 588700.5022 443952.7092 372849.6101 661614.9849 354642.8274 624510.0659 469591.2315 587573.3223 517161.5767 546261.2187 349993.9101 542632.2344 407265.6014 411834.7493 573064.2418 766508.8253 469517.922 590968.2679 361144.4886 739374.6379 545593.2142 724517.4836 899299.9189 594152.474 281942.9861 781120.541 636275.1184 742872.0218 892647.5587 440897.184 309949.4317 505074.0401 565208.351 877855.3599 432504.4832 738088.5211 906905.2674 719280.2231 543119.8056 499212.7438 670747.4094 315814.4397 894076.1134 767641.369 571066.6314 291818.5257 695446.2336 497905.5165 447789.8791 404451.177 730796.3503 575833.1974 711200.2362 555774.972 703641.7483 751412.2641 382649.8273 748593.2 979227.0659 712152.2967 332767.5598 440041.9121 405705.5173 616327.5089 822766.4509 1034230.497 681206.5175 673350.8229 813721.627 548786.6835 573171.0951 368936.8743 758530.7791 323632.4509 773353.8373 511000.8607 601695.4555 772371.5919 498076.9615 0 681875.0341 679828.6518 855768.5345 654200.8944 444835.6325 871893.9185 0 418950.6312 318884.5535 566418.782 265743.4907 0 541561.1685 327114.9985 543434.9207 1080793.465 430693.1138 416960.7336 688868.0314 727997.6929 359153.4381 827043.415 424109.1208 667611.1526 987100.4127 718131.2309 - - - - - 165.1275 259.8 4 165.1638_22.8 1525321.984 3889666.807 87169.41442 0 710855.6546 804876.0153 1386625.383 1840521.219 1186471.697 1967626.657 2258565.893 2453217.892 4042863.389 564316.971 2512451.494 2418197.667 1563703.255 755076.0804 1623320.228 3114652.966 1375165.836 3097203.282 1716008.651 2264553.161 703363.9496 540234.851 1000115.444 3286127.121 1325105.18 0 2520388.613 2007838.357 1632427.904 2876927.787 1788462.297 0 990730.1917 1609733.668 1239132.395 1383933.175 1520075.997 1117910.941 891248.6685 873540.0565 732273.5393 575582.8601 0 0 0 270962.9768 0 0 420832.7751 478519.7251 0 930634.212 1803407.181 1104735.418 2265278.415 1334183.22 1304124.902 1605217.419 1038294.275 1098196.832 1545385.294 3172802.149 1712110.894 1538850.687 1941677.872 1445797.592 2227802.51 1844961.347 649008.8318 685372.1587 2112413.29 1383827.852 3017263.215 1800698.952 2169105.246 431870.619 2120306.19 1356591.17 3676407.806 1043285.757 2297682.061 2267696.562 2708995.044 1352521.663 1251263.9 1334659.528 3027785.755 1469359.105 495169.4047 637330.3401 941620.3266 0 554098.6543 1464607.923 82681.84297 551700.6119 592356.9328 496995.7555 801101.6167 709824.0935 1207963.856 1563529.067 1417797.267 2499999.244 2437054.868 1427982.949 1598946.966 2137821.741 1978687.298 1852387.187 2180343.218 3672698.304 2043723.649 1502162.697 1987335.4 1266951.102 755549.4164 367190.6083 1388375.855 3338427.469 2067399.77 0 2198034.115 1749081.2 0 3450499.904 1244473.569 1078914.769 474299.2731 2069426.013 1766113.861 1162271.244 1357431.213 1068094.768 1212181.132 1544534.042 638238.7139 702624.6974 307615.4859 221832.9818 1927366.817 1742105.747 759462.2489 319763.9098 723676.1689 816667.9184 905715.1899 589786.6967 1449726.145 600983.5736 1004485.779 959817.9655 0 2901677.482 0 1557124.188 2151607.567 1992435.924 2442010.778 813909.6473 0 694638.0814 731478.5039 665687.3308 749493.8156 2329240.227 4975575.501 0 3174238.48 2850459.688 0 0 0 0 950364.8199 1730491.657 1228907.966 2177027.187 1542764.57 1978020.754 1217572.066 848336.2784 783744.0547 333955.8697 880713.9285 825458.3058 1842920.305 C02679 Dodecanoic acid;Dodecanoate;Dodecylcarboxylate;Lauric acid M+H-2H2O Unique InChIKey=POULHZVOKOAJMA-UHFFFAOYSA-N 165.1638 22.8 4 165.4766_291.7 0 0 0 0 0 0 387213.4636 423637.2386 518972.4106 578140.0721 619336.2505 440332.3035 367610.2773 0 635833.7957 0 501339.9353 373312.3698 514075.4225 401874.1687 636186.681 351156.6602 563388.3806 535004.5895 255597.1524 390976.6694 525153.6425 0 0 0 0 434864.8766 646956.7785 291471.357 297858.9778 372776.8856 382151.3018 396154.964 402561.5751 399752.6831 537310.3434 0 0 0 0 0 0 0 0 680855.8011 0 0 458459.2913 557405.9377 648198.6137 664140.074 372053.8346 485708.0358 281265.9922 463562.3339 473847.5155 494906.9588 810411.9144 860532.7303 548336.2056 468570.9001 622431.6103 427724.5883 606462.0268 545870.1525 387106.7775 379537.6818 641115.9615 876315.9976 611700.8517 343390.581 448448.3109 548329.834 529740.1789 461870.1082 0 110476.6534 249346.5994 254415.8062 592282.2214 539309.9766 327384.0858 403370.7757 594697.7406 434911.3842 411872.7707 279594.8589 186755.7807 0 0 288470.3652 388647.1818 395684.4511 417307.2946 403932.8988 367240.7218 520511.5216 221434.239 369752.7448 451060.2084 579305.2008 609732.2784 534650.6493 700992.0088 0 0 773828.5231 0 0 0 463295.9201 499387.4366 235061.2862 595750.2105 398350.7293 560487.4652 402611.4457 536413.8333 419512.2095 454529.0813 153567.5477 520228.7203 0 0 0 0 345085.9315 605780.0724 308001.5722 0 333103.1048 365116.2066 266620.5036 239002.741 418851.2492 0 0 0 0 0 0 127224.569 0 385620.6458 311820.7611 0 731219.2669 368911.3821 495230.5305 557490.4964 0 0 0 0 0 187735.7077 0 0 0 0 0 558215.0549 417005.4421 380165.203 0 0 0 542151.5414 0 0 0 0 703225.6143 493937.3585 270879.1486 226808.1313 0 971958.948 0 0 0 388915.3091 0 0 0 537361.4315 - - - - - 165.4766 291.7 4 165.5297_111.3 0 0 0 0 1754956.829 904387.2058 0 0 875742.0133 1694367.181 1209436.437 1147912.342 1264003.7 1267449.138 0 2081826.691 2675591.411 0 0 1351358.239 1366828.126 1864061.763 0 0 1379200.898 1531007.298 0 1429708.077 948147.1885 1489026.721 0 1233812.089 982465.3741 1292710.214 1561771.307 1998674.131 2324839.86 1329394.108 781863.1046 3877014.016 1112400.518 1749464.95 1951317.902 1119652.551 1674829.724 1571668.383 0 0 0 0 0 0 0 0 0 0 0 0 0 877676.6828 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1235279.562 657500.5641 1057159.981 1571851.042 1075292.448 0 1217239.201 1223683.463 1486050.777 1471523.693 2162741.646 1581525.265 0 775400.5626 1515338.158 0 1484395.639 988515.6793 929936.1289 0 0 0 0 0 0 0 0 1867808.588 1134450.531 1239694.815 897664.7722 1198881.315 1322223.715 779134.5827 1283655.174 1318157.81 861908.0611 2807668.818 1500094.267 2178121.537 886861.8711 1148694.504 639136.7172 1225896.568 640163.0304 0 0 1371320.864 962865.5358 1781776.9 2624537.065 947778.112 1146594.856 5150483.456 2581893.639 2542606.058 1150334.711 2349790.127 875891.1288 4348042.083 742518.42 838611.7647 635627.3989 1765570.426 1124935.175 1073227.67 866615.7788 0 0 0 0 0 0 0 0 1194687.586 902987.6749 1006910.598 1120452.7 949049.7193 1389551.173 959958.1099 1401186.422 621983.2021 1813993.064 1593729.152 2863677.028 2231706.957 1324430.759 919686.5535 1726729.312 602024.884 0 0 1545496.192 2238499.04 1003866.257 0 2268468.713 3537631.012 4503759.565 1365506.137 675256.1817 2456844.85 1554905.946 3494980.494 1400632.654 557318.7419 1029237.146 753558.4682 541342.8886 862321.6434 0 0 0 0 - - - - - 165.5297 111.3 4 165.8046_26.7 0 0 0 0 4054778.254 827026.9217 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 869626.1819 784582.4193 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1063486.574 795017.3912 0 0 0 0 0 0 2444356.129 1421171.809 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1988767.253 1815506.182 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2036563.461 967830.2307 0 0 0 0 0 0 1046718.876 1527817.964 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1132257.427 1925212.389 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2308799.095 722918.6471 0 0 0 0 0 0 1376422.929 1858939.143 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2461934.313 1894607.826 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1033888.072 1396489.42 0 0 0 0 - - - - - 165.8046 26.7 4 165.9255_18.8 63721.72348 0 0 0 56414.73475 47228.46581 53819.90413 109420.5271 53118.69546 64737.42603 90903.29129 62537.37743 71450.89719 73320.57356 112657.1506 75158.74931 0 62644.94048 0 0 0 0 75163.48721 49743.90465 73337.47632 43286.66405 39219.24401 0 61393.36752 65421.60388 0 0 79808.54646 0 88260.56951 0 0 0 0 0 0 0 0 0 0 63392.5037 0 0 0 0 0 0 22724.63584 79370.15809 0 48713.69664 330974.7517 0 0 0 38621.82087 116799.8632 0 115630.2567 85226.3065 80264.59009 67382.68677 61589.1685 0 59590.66962 39354.70078 343068.6483 65266.73721 66935.54733 42678.84558 369960.4101 69856.96038 59545.49628 65875.58187 70711.42547 84575.50424 64544.5764 49023.01912 0 65586.16627 0 81063.92839 71839.68689 49495.11873 67442.40744 43247.26393 47302.91047 64803.05975 43540.35464 49294.67164 36742.91647 43536.67952 55145.91548 0 49930.47176 68168.82421 68326.40084 77455.94896 72085.97357 58915.76495 71499.05774 85482.84133 51951.56325 0 0 64808.33141 63425.53944 0 65562.52968 91084.80452 0 86458.56035 93502.12129 68459.42748 0 73523.3845 68531.17433 70474.99999 49283.60829 0 0 58471.77187 572731.0798 0 0 102747.1875 104902.8282 0 75001.71206 0 53561.7756 57232.85421 58843.82779 167115.1454 0 66456.41543 55057.99229 63880.57049 68315.55317 68309.84388 0 0 0 54678.9524 80263.33044 3321.130312 64607.47273 93141.96181 78801.90131 80276.10517 62827.52699 0 54611.67216 130262.3471 0 136256.2505 0 0 0 0 0 0 307771.9076 69044.56236 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86712.01426 0 0 0 0 - - - - - 165.9255 18.8 4 165.9829_290.5 7484924.562 9273330.893 16238445.96 9924140.29 27071383.12 21133719.21 23368186.93 12916892.39 32730581.91 5164448.67 23781445.74 30367366.82 24859384.48 20846437.43 15422021.91 16844680.51 28844651.07 24091175.57 36276255.59 15063466.74 25570597.73 18855679.6 31104195.58 39957281.14 30324186.44 23096446.01 22406322.15 15682220.45 29974436.97 20127094.35 22092451.22 0 28020178.51 10763863.77 10160001.56 12625137.06 19023316.14 41625756.76 7334900.097 15965414.83 21406188.13 31043829.98 27519375.68 21767359.28 25443552.44 20793878.62 17323199.28 20141185.93 15658994.07 19683193.18 15862620.55 35701053.66 35332077.14 15020896.66 29553941.98 10566515.66 30599656.98 25510631.75 28206838.67 13545651.3 25232412.94 15692253.88 36997023.93 34485115.1 17962839.65 11432935.91 26843920.88 18803205.29 21569506.56 47259510.14 18500367.01 33400825.08 11858358.79 13203601.44 16192969.62 16434524.74 20587454.33 17527229.07 5005639.254 14454468.9 27107231.74 23969896.42 19900622.62 18305342.6 44661615.23 28545795.83 21074742.08 13504975.97 12023705.9 9712711.694 7487273.914 14032050.44 25148077.86 15971467.51 19784694.43 13537903.53 20709191.01 17611994.39 23401350.76 17055882.55 15247470.86 18103118.42 9929291.649 25845772.05 23548669.19 0 19104211.5 0 35102558.13 20225894.49 39459227.57 33324465.96 32658436.78 15530856.3 18652140.99 18636895.39 17680182.19 21834598.24 19180672.41 22725130.9 18796035.9 17483951.97 16251858.29 19749357.34 39743429.18 43416946.92 26939506.94 37294246.59 26346216.86 18052456.09 18689887.56 16499645.96 22694821.89 17390789.47 17849561.96 17818526.95 24218981.52 21180990.54 19798855.92 18767034.07 21123217.9 29641277.28 16046679.63 17275153.1 17553020.4 17034061.98 13630052.39 17800248.43 21804299.7 10154850.56 45584042.67 20036705.57 22884178.8 36005341 42569698.45 17771119.45 23560984.8 18967347.86 23602833.96 24187241.15 20928975.2 0 20181232.24 35039226.37 22964742.42 17453050.3 21817349.66 13469785.91 18156481.87 27936998.01 22438798.18 19766270.51 16632743.13 18634002.31 20829878.5 13992462.48 13907359.82 18840626.17 23514177.23 14773188.75 0 17316807.26 34591789.07 18292507.68 31530001.28 17944506.93 0 20041921.78 17859780.9 45196302.26 19752219.56 C07295;C11702 Methanearsonous acid;Methylarsonite;Tienilic acid;Ticrynafen M+ACN+H;M+2H Multiple InChIKey=OXBIRPQQKCQWGV-UHFFFAOYSA-N;NA 165.9829 290.5 4;4 165.9878_79.4 838030.6824 6186361.182 1963084.787 2066171.689 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 436981.3077 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2376606.876 2146398.581 2225546.535 6696482.386 5873795.964 1934135.273 1664222.876 0 0 0 39289.56546 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140163.826 0 1950825.69 1882332.477 5947453.533 5897485.922 2440694.722 2299555.237 117763.2747 133427.2028 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 410792.9852 379477.2942 2116679.18 2173200.786 6248376.42 5072539.997 1818378.462 1907209.843 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1905129.216 1745299.83 5931250.238 301792.1884 - - - - - 165.9878 79.4 4 165.991_223.8 9130560.47 9627285.531 11783472.07 16068722.49 9396900.89 6534093.541 8593524.816 9415386.707 6659211.325 2471104.208 1030894.419 2298275.836 5946750.993 3693328.694 1128212.195 8499317.536 1788421.909 1301397.876 1392641.101 8691931.221 9730670.401 2864744.294 7393529.242 12367373.36 2211413.374 4466400.018 13002997.65 10150977.87 3355578.529 2758657.089 1140035.602 12299600.68 5120485.671 24280766.68 4487070.848 10879126.39 5368211.13 4428150.363 428381.4515 9782577.43 4282576.492 7567116.672 8074022.353 7087322.628 5726598.571 3472020.237 10014857.48 27180593.68 12631756.63 8790432.54 11215259.1 15630534.5 14182809.85 10288793.45 1822428.527 8095327.262 2334263.308 5663368.779 21307926.75 4766466.188 26351734.36 9952451.726 10517664.28 0 5467002.308 7371839.391 16425932.58 5586199.191 10169675.31 15587549.21 4808586.198 0 14375580.59 9824286.263 3101445.608 14840755.6 4498822.804 10722272.54 8831933.412 8446565.344 2061917.81 10576018.62 7087380.55 8108749.291 3780603.425 9727388.05 9256019.917 6248779.935 0 14555419.84 5405709.19 4192293.979 4751165.796 0 0 3145954.498 5316479.017 4866760.481 1794650.231 5558020.065 5377989.563 4686175.974 11967584.84 6289434.481 9257990.831 7039027.843 4492346.222 13370168.52 9028292.318 9596923.359 11019881.18 5205129.79 4471352.1 2379699.419 5333974.944 0 4054745.576 5286525.717 6110238.488 12240518.57 0 13265541.26 5873240.236 3422394.601 9612091.955 24301692.34 14936056.41 3683960.176 8516793.607 5205159.462 5796683.833 6023890.799 4118969.57 4477007.702 0 12610483.28 2763779.087 16086271.99 5023463.075 15934800.37 8859782.385 2030763.107 5099417.003 1588329.756 1594857.28 2774126.361 3575776.274 4574352.924 5819432.208 13193088.29 22133815.55 4882696.528 2753206.299 5699749.404 6012656.298 5186099.932 6664196.062 7458913.641 4954730.172 2754901.942 2799067.41 4967347.273 1381300.965 16855087.57 9207367.484 7850863.747 0 3893219.752 3766500.22 5390696.741 0 0 8851151.669 9811327.127 10565054.3 17350027.31 4036636.095 10538966.89 19388982.19 8259052.27 0 9493966.496 18395366.38 0 3860062.839 1334013.239 5723971.531 4704939.129 3205608.693 5087332.333 3993684.511 C00097;C00736;C00793 L-Cysteine;L-2-Amino-3-mercaptopropionic acid;Cysteine;2-Amino-3-mercaptopropionic acid;D-Cysteine;D-Amino-3-mercaptopropionic acid M+2Na-H;M+2Na-H;M+2Na-H Multiple NA;NA;InChIKey=XUJNEKJLAYXESH-UWTATZPHSA-N 165.991 223.8 4;4;4 166.01_165.1 0 431556.7918 1364476.813 1424817.16 1614081.763 556811.8942 623500.7088 1571776.829 753162.3371 790117.6263 560594.8939 1225596.289 1821152.288 881870.0653 1061756.232 1725245.274 1132303.003 1977771.992 1820040.645 1124642.795 1007440.14 753450.8688 1218152.222 507677.8206 1087239.948 1215670.439 1207038.618 1159636.633 1115992.234 1301629.269 913922.3691 1285561.596 1699846.655 1348084.67 808956.2563 0 1177401.74 1469503.892 1870847.124 844724.6893 1048486.598 0 893811.1449 843286.3947 1064924.69 1020111.918 1563394.521 2142293.076 4027561.262 3961257.961 2822180.686 2281095.352 1527509.748 1737258.794 1123330.016 2045544.92 1168510.564 633776.5228 1086664.585 1209665.777 1331128.716 1759147.328 907419.8485 877935.4685 922070.4155 983761.0133 1234684.188 1331733.006 974831.4398 972944.934 834096.7553 1145154.71 792668.277 1198202.172 1221920.634 1267068.923 1321259.098 1277761.037 670931.905 815340.8003 1499789.766 932997.6246 981385.5697 905573.3697 763726.8796 0 380935.5971 1014586.214 1391870.15 1091340.147 1327500.612 1202641.625 1117777.913 615088.7997 1367622.892 1228472.737 1459403.004 2511242.471 1751290.811 1308543.504 915108.6562 422338.1571 1320428.364 1532705.872 1453070.807 1257460.567 1244224.341 761591.7321 1454739.63 745393.5566 0 1329530.017 1101136.716 1736522.995 1453526.769 109313.6991 477573.6688 1283423.689 936355.6577 1297316.643 747424.5231 548144.5659 1413562.473 1307442.674 3065202.453 1547341.961 998478.2424 1793126.18 0 2308096.265 742663.2938 1603546.576 697206.0705 986624.5139 1301194.328 1141534.524 807917.6755 1369203.539 869771.7237 860305.1749 975449.7508 1318503.076 1006847.349 1730836.289 2880001.181 2464146.289 2687684.775 2518414.563 654335.8604 1014182.89 1225543.435 1057398.37 1508015.819 1722464.748 1338453.077 848457.8475 1256355.71 926324.2802 1822414.283 0 1186415.166 1084124.998 1484512.498 1085886.046 1297291.566 1324327.541 1561649.561 1103347.522 321732.4717 1080109.747 1086509.824 1194969.134 1695703.704 1265768.301 523694.8956 540745.1471 1341455.814 1017387.817 1849964.141 784583.0043 1422709.223 1215090.367 923267.3781 504767.249 1072029.967 624770.3586 687828.62 1893011.064 958291.6197 2862662.846 1209833.23 C07017;C14426;C18232 Furosemide;Acephate;OS-Dimethylacetylphosphoroamidothioate;N-Formylmaleamic acid M+2H;M+H-H2O;M+Na Multiple InChIKey=ZZUFCTLCJUWOSV-UHFFFAOYSA-N;NA;NA 166.01 165.1 4;4;4 166.0177_158.3 0 1158092.314 1181494.83 711504.8954 304922.5627 660091.2641 551927.2505 937618.0738 898039.4456 795997.7956 1157350.381 1250372.068 1258841.179 924199.0496 1194133.533 0 0 739669.9337 1325447.338 0 1354169.995 1635388.876 558577.3341 1104666.973 1269629.847 791066.4623 1596068.263 524844.844 1166331.587 1296540.244 0 0 1268513.626 1487006.67 554537.428 0 1088973.426 837193.5429 690853.6838 879966.7901 800444.35 0 0 898613.0596 946915.7392 562448.675 2496933.244 1906546.38 0 0 330960.0378 2142006.434 1144673.438 796738.9337 0 882402.629 893194.602 566067.5042 980463.6018 0 1289663.142 1602615.854 1373148.299 0 1643103.679 1118069.03 1193171.414 1212009.597 1400028.133 454569.1012 1403636.027 1450546.728 567025.3814 394416.1928 0 1422396.079 577344.0114 758664.8677 1132864.938 2415344.021 0 698477.1424 0 1408348.733 1647556.503 0 917549.1801 818395.0004 900319.8243 1728453.401 1151491.941 0 570185.423 913272.5131 751622.1281 595038.4205 817527.0666 0 1316157.423 1931435.398 667864.9407 487455.7196 1042851.91 898423.4196 1186924.638 1692667.914 1713420.05 1247650.907 1229235.893 781882.1663 0 1165840.805 1601190.861 1494813.502 585813.5854 0 877638.3945 1424964.755 670658.8986 835940.7992 444603.8018 228686.328 728492.9443 1522255.134 2149880.109 1292661.465 829211.7967 1036798.535 0 1403472.417 1350153.786 1205526.959 1792780.326 1438893.835 1503434.422 679417.7921 0 912252.4282 639409.5667 580865.1996 663534.0253 775335.6575 1327193.276 1420571.872 866965.5235 0 2439924.78 2283571.39 691459.3267 963848.8199 506713.7183 391807.6505 989549.0227 1129870.087 949295.0343 1026186.324 1017280.915 822341.2546 1153668.796 0 1496908.819 817502.8205 1517676.178 508006.6769 865619.579 690929.915 1160574.165 966975.2979 829067.1565 1216615.195 1412055.135 1374034.602 801666.5064 568246.6748 1243577.786 1591770.613 817270.8432 1099964.083 902138.1941 831698.39 1267220.045 1242386.61 1187444.684 782852.2517 1179776.128 1037447.111 675911.096 2370099.986 1632465.538 0 0 C00593;C11352;C16511;C19398 Sulfoacetaldehyde;2-Sulfoacetaldehyde;56-Dichloro-13-cyclohexadiene;L-Homocysteic acid;(2S)-2-Amino-4-sulfobutanoic acid;trans-14-Dichlorobutene;trans-14-Dichloro-2-butene M+ACN+H;M+NH4;M+H-H2O;M+ACN+H Multiple NA;NA;InChIKey=VBOQYPQEPHKASR-VKHMYHEASA-N;NA 166.0177 158.3 4;4;4;4 166.0261_256.5 1430744.187 697514.8711 23603773.63 3469254.793 757832.9725 1637559.858 991370.5066 2136586.049 297054.5611 706749.3289 2974712.428 577007.7122 337813.6487 2692619.823 521887.7104 957285.7992 558994.378 600144.8271 490295.1491 351370.088 576649.4964 452446.6727 1551046.17 423900.2405 1376929.471 1719737.496 399127.0721 536070.2936 471035.2239 586183.3882 506159.3613 528413.7979 654613.3078 498674.4639 628189.9299 803467.4202 497524.2028 592345.2177 397139.3629 250838.5091 458308.6368 470987.9222 709760.0679 872272.1285 1332754.472 1348050.891 1293414.61 1641648.179 1230718.905 2024745.033 3696305.074 3549023.748 205008.6531 1172830.749 1676500.78 397002.3728 0 0 1423565.328 1233367.74 0 833616.0322 2055839.047 2619805.516 748331.8189 1491616.751 0 1294960.876 0 0 0 1107325.374 870448.2005 0 1100618.897 2535197.143 1901244.896 450111.9906 1458766.315 1863912.529 1494267.421 144270.0547 2490312.162 3050520.652 4726515.278 2783471.204 3956881.726 1323016.28 0 1959484.793 0 2777867.455 0 6674943.166 4459940.827 3021159.387 0 0 2320778.781 5395080.807 0 0 4061442.957 1739063.024 1766743.147 0 731383.2487 2593173.894 2679099.05 1427975.757 2845413.337 0 4368555.324 3961363.949 1805263.727 1470671.515 1211952.066 533033.6066 0 2041160.611 433225.3328 377141.6068 0 552532.3385 0 0 1700131.449 0 3888461.433 1561504.462 0 0 3026038.045 0 0 601761.5971 0 1134476.426 3482977.314 1448863.388 3160532.259 4895960.501 4734402.002 5086845.708 562885.4743 0 2725498.76 3190236.143 0 0 3335674.912 0 0 0 1589793.394 1779376.529 0 2550251.37 0 2136194.8 4394783.566 660167.7631 4467001.608 2519997.339 2675331.606 2601380.159 4103834.188 78639.49656 0 3332664.801 0 1677458.14 0 3916945.58 0 4287204.67 2042630.933 3906187.998 2283100.652 1763935.981 0 2468059.833 1939265.474 2587465.193 0 0 2704422.849 5192442.549 6663344.802 0 0 C00943;C07497;C11353;C13835;C14713 35-Cyclic IMP;Inosine 35-cyclic monophosphate;Malathion;2-Hydroxy-3-chloropenta-24-dienoate;NS 1608;24-Dinitroaniline;1-Amino-24-dinitrobenzene M+2H;M+2H;M+NH4;M+2H;M+H-H2O Multiple NA;InChIKey=JXSJBGJIGXNWCI-UHFFFAOYSA-N;NA;NA;NA 166.0261 256.5 4;4;4;4;4 166.0338_69.9 568682.5135 451500.1755 551108.4103 465727.3027 127213.3658 0 0 0 0 0 0 0 424526.0474 0 0 0 0 0 0 0 0 0 0 0 749586.7999 132414.3008 0 0 0 0 0 0 0 0 0 0 0 0 50873.65486 68777.96043 0 0 0 53825.6441 171689.5409 2428309.8 536131.304 0 564581.0961 617997.0663 448370.5702 1032838.946 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 480222.7665 603977.4539 415621.9182 382839.6135 339655.1743 2163850.155 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304335.686 381442.9569 284037.2076 266461.0163 290323.311 0 0 0 0 1475728.605 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157749.4692 259039.8161 230124.264 259425.1231 473009.0299 C00975;C03459;C17239 Dihydroxyfumarate;Dihydroxyfumaric acid;2-Hydroxy-3-oxosuccinate;Oxaloglycolate;p-Hydroxyphenylacetothiohydroximate M+NH4;M+NH4;M+H-H2O Multiple InChIKey=KAPRQAPANAEVOD-UHFFFAOYSA-N;NA;NA 166.0338 69.9 4;4;4 166.0349_119.2 0 0 0 0 817736.4628 552121.548 0 0 0 0 1692961.143 1807870.537 675233.4519 0 0 0 0 0 1451916.946 0 0 0 832374.2465 0 1032077.206 2002773.903 0 0 0 0 0 0 0 0 0 0 0 0 1023211.482 1258320.569 0 597078.9088 2403689.262 1814081.457 2393020.79 2389557.088 569893.0463 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1888347.088 0 1731721.797 0 0 0 0 0 0 1269751.266 924846.1449 0 0 0 0 0 0 0 0 350206.6966 0 0 0 0 0 0 1418625.427 0 0 2232490.754 0 0 0 0 0 0 1292926.726 0 0 0 0 1161038.573 1498228.655 0 1693093.469 0 1864560.442 1645131.364 0 2472309.406 0 0 0 0 1423265.731 1345789.706 0 1232652.348 903273.643 0 0 0 0 385929.7606 523092.3874 402456.8161 0 1905823.327 0 0 0 1666745.579 0 0 2084122.866 0 0 1455053.999 0 2599722.131 1817262.498 0 810128.7747 1259651.947 275407.4437 0 1695010.711 2012916.994 2075293.06 0 1542878.15 1738608.57 1585534.125 747341.9138 0 1308039.742 1395698.656 0 1210890.65 1072528.34 892125.6746 893457.6997 654966.8844 1196818.04 230372.1832 0 0 0 C17243 4-Methylthiobutylthiohydroximate M+H Unique NA 166.0349 119.2 3 166.0526_93.7 11535678.34 17545811.16 11539600.34 12744613.39 6167675.384 6423995.2 3985435.939 4920396.197 4897428.642 12028444.17 4013853.021 10070888.26 30898256.41 13135109.9 6523943.917 2842531.993 4235431.312 5849105.176 4371241.522 4849414.228 7083982.169 3947727.764 5732987.505 6837088.517 4181484.068 6526750.403 7686225.352 8871662.175 7123602.919 3891877.794 6139944.916 6088755.851 22284416.63 7901825.086 4238618.391 11208728.07 40095070.11 15624398.84 6884050.967 12528714.44 15741617.49 8900664.802 3197173.923 2705044.997 7146025.028 6565646.55 12178034.96 10962422.31 13854749.01 13499090.36 9417834.022 9760416.108 2189693.765 1895016.318 8128600.57 2123238.034 3004984.15 1553657.464 8685051.085 29677571.14 1712402.233 4714044.08 15916889.62 17071284.24 9571860.899 9635901.763 1659771.176 4469588.842 16416784.11 14361853.81 4579534.745 12014899.66 2909826.11 1087711.042 3049794.6 9215030.848 4272710.743 9142524.159 10836269.62 8462533.771 9744322.011 11750272.89 12623594.56 25045085.72 5074558.37 31036441.52 9375355.437 3580019.109 5348135.448 11566330.25 4418427.268 6973255.56 7667267.722 8521796.057 10388259.41 10113146.65 17262114.38 15662227.75 6946581.158 6527662.792 1779240.967 1496058.472 5812444.117 3393877.183 28682528.2 10029356.08 9038921.985 7446951.158 9735914.176 17654378.63 14652115.83 3639786.384 20747558.72 6868075.387 5885311.31 4639185.376 6289046.474 7278691.61 11543127.42 7784595.019 1309288.664 1192097.371 11758005.62 6260615.194 12977873.78 5239368.554 6741521.764 9382023.606 28143240.2 26993489.31 3404739.566 8481942.572 14802862.94 7594511.07 25778372.24 9721277.119 4778433.181 4008648.709 10692221.21 8094161.118 9855828.076 8898917.326 5949481.511 6082543.485 10165489.38 8325968.525 4438828.886 4841453.515 639742.8977 72077.45889 20788883.72 0 535791.5405 2229723.998 9403503.944 11452473.96 11530895.1 10854368.15 4525886.042 8241838.785 16933305.69 14734486.73 10580647 9158046.596 0 8124727.718 4938835.564 78493.30669 757914.5344 20151610.32 17014954.74 6366796.672 2471876.706 9967712.888 23379114.2 15920762.75 10268684.26 5515180.806 20422042.09 7445357.711 22826849.52 11111106.91 11429789.81 15182699.41 15033764.81 10197933.38 8441910.553 6314856.848 5722471.282 11398731.57 20402067.62 C02989;C15998;C15999 L-Methionine S-oxide;L-Methionine (R)-S-oxide;L-Methionine (S)-S-oxide M+H;M+H;M+H Multiple NA;NA;NA 166.0526 93.7 3;3;3 166.0579_54.2 5436289.183 3288118.887 3699212.139 3721721.714 3952111.987 3626373.698 1806493.822 2000544.466 1883168.918 1758049.617 3156577.651 2492949.536 6500197.405 2239560.049 2525886.899 2654657.083 2238880.494 1621113.03 1994040.695 3342839.654 2767367.596 2401501.711 2338792.717 1632716.573 2765687.354 3247610.077 1752353.853 5022375.5 1739406.393 2539656.179 1716657.523 1565222.206 1714785.984 2384366.768 1639922.69 1801919.255 0 0 2803858.121 1761246.772 3142400.397 1980040.408 1769208.755 1676980.547 2784669.319 2526080.959 2899738.593 3199454.89 5544146.125 3659551.768 4766412.147 7429563.849 1912301.079 1860775.18 3516749.397 2202832.503 2107453.149 1124411.309 3203766.204 4656744.899 4185740.543 3059316.807 1384631.823 1825811.948 2336686.784 2639178.503 2509828.711 1863575.065 0 2137991.637 2717153.828 1677800.762 1908827.384 2069934.164 1154588.494 0 2950276.297 3145494.439 2859486.073 2548078.22 2269314.636 3363684.281 3321415.379 1208092.637 4150403.629 1738458.569 3012277.98 1878202.672 3753727.017 1318123.348 2679216.681 2881712.423 2316969.838 1676048.081 4215551.386 4978362.524 3241893.647 2583961.332 3083054.655 3707122.545 1902661.077 1617855.628 2205820.884 1435691.77 1642594.143 3238025.122 0 0 0 2474620.019 2021615.819 2438977.354 2940716.258 2811666.866 3504161.598 4766916.574 2328892.955 0 3561572.334 3053248.511 1995949.016 1824722.136 3072148.797 1061019.685 3104195.772 3008798.882 3594486.684 2347372.931 3569194.84 4646773.959 3412519.224 3667774.321 1367464.931 0 1088384.236 3815608.437 3329819.301 4258764.67 3666273.729 1267911.432 1803427.317 1432941.633 2570911.799 2689490.823 2472363.818 2551123.899 2094139.204 2202755.314 1882996.929 1731828.253 3173599.096 4141276.263 3551270.573 4047959.689 2714545.111 2588773.897 0 3933055.965 2517910.507 3716041.184 4119932.906 3193333.211 1211601.299 2217075.788 0 3094041.916 2887356.86 1618382.899 1628036.32 4574988.369 2652736.049 2882636.757 2458439.026 3340016.454 5300792.917 2606331.439 2925128.164 4244022.907 1169866.616 3648037.428 0 3177311.248 2344323.788 1064352.076 1998087.173 2563165.924 1544422.669 1955698.825 2090831.854 2337730.882 3377559.001 - - - - - 166.0579 54.2 4 166.061_85.7 0 0 0 0 0 0 0 121791.4028 124051.5396 871426.3735 1790840.957 2489771.162 978212.4874 0 1110294.764 316237.8473 494780.2625 0 0 0 2630987.127 394816.9339 599556.7134 272633.6118 0 0 0 4004995.06 262683.8914 0 257110.9571 0 421512.9379 4148164.677 0 922374.6899 0 0 0 65544.3305 1719098.081 501616.6833 630131.7029 49604.849 0 0 0 0 0 0 0 0 0 0 99139.68697 2096369.42 0 81794.85679 62689.52634 281123.8134 0 0 0 0 0 0 0 3437722.468 0 2695522.73 0 65553.59142 0 0 37551.80849 0 60418.79899 0 0 163062.6132 0 0 0 0 0 496335.5755 116617.976 150986.9979 94325.05119 333099.7651 85862.94217 1650332.658 0 0 0 0 0 0 0 0 0 0 0 184812.247 336338.7476 0 0 0 0 0 317401.1373 0 271465.2239 1974132.856 197753.9838 0 305623.8758 0 236536.2621 475287.6418 0 0 0 0 0 177394.8337 0 212681.7423 4376435.544 0 532237.7505 369839.8092 0 0 0 196695.5144 2679587.992 1501258.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348831.0731 0 0 560304.7107 0 586723.9779 416088.8056 0 447864.6665 0 0 0 0 538815.9275 342360.3763 0 0 1871511.231 508765.1928 0 0 562277.7364 622304.547 646112.8374 498287.3076 363578.4925 593996.3897 1303266.654 0 374636.1967 459536.7454 415176.6048 498302.563 0 0 0 0 0 0 C19452 N-Methyl-N4-dinitrosoaniline;N4-Dinitrosomethylaniline M+H Unique NA 166.061 85.7 3 166.0645_117.4 0 13385298.72 8810788.435 7984561.119 49399922.02 48954865.53 14288886.19 29617118.74 35757010.82 48709240.58 44624172.21 40326421.45 41859461.94 26952046.17 25591986.87 59665080.59 44603190.27 21414426.34 33815999.28 24147513.44 35466916.24 56138091.04 22293440.69 21638210.04 46647755.01 45748584.15 25788791.37 36155739.35 43711580.13 46256553.31 42320848.3 32626070.95 46137296.06 30378589.79 34885964.01 38553798.45 33701484.94 34722486.81 20715199.91 26148617.38 25716876.05 48473345.01 58848674.47 49310586.98 56405780.41 48466351.44 9196563.701 8078526.865 9500465.458 8634139.718 7786781.07 7803597.901 19487165.48 19486679.68 43928674 22623830.41 34307973.18 33921427.1 34743301.64 37774125.09 17710539.76 25099748.44 44181046.19 34367071.8 47122279.37 27220872.05 28032270.72 25274334.87 35795153.06 32862244.49 23992979.6 37564590.19 15298287.31 13041673.94 30720294.73 49821017.1 34807674.9 19554280.09 35403735.13 50687756.21 35187820.42 39641990.03 62007361.9 60961672.13 35824725.78 54473046.39 43898146.17 35200933.88 30938809.77 59232747.04 29406737.65 38854450.99 50692239.63 50244769.32 7598973.7 6500710.91 6952319.849 6539087.314 7397675.859 7020558.036 12179233.25 12593327.29 48626019.66 23545696.89 41060014.07 30309699.78 31710699.78 32377615.14 35719015.12 35228479.93 44690698.82 31384091.59 65847258.58 45934306.47 31866804.16 37010905.79 28829380.54 34591680.77 37865931.48 33933337.85 10999975.07 10607633.6 34624055.03 30476593.91 44195631.05 47223757.78 29922958.97 40418004.36 62776225.64 64352135.11 62358424.29 40057322.36 44836193.31 28769603.35 46731863.46 29562005.57 28281899.06 32110313.57 36026379.12 35127971.29 35898653.85 36565335.35 7572710.125 7277964.145 7913937.318 11497169.78 11268769.81 11087972.17 12552213.77 13071127.1 29403954.39 16024339.24 18906159.25 18933239.91 36892723.9 46954237.21 24689776.48 49619143.99 37819399.18 44588588.75 46438783.68 49733701.56 47553058.36 43873902.85 36318359.11 42635544.1 32326304.17 13086805.48 12474942.68 52751473.21 56033882.88 49352327.46 21278186.4 47711890.5 48531492.83 46932275.26 45953317.28 32887529.34 37559049.35 37151385 45079889.39 37070112.86 34473664.07 30844662.09 43099178.46 39915649.04 35575171.44 12078822.21 11257126.9 11271706.8 9832839.736 C18791;C20316 Halofenozide;4-Nitrosobiphenyl M+2H;M+H-H2O Multiple NA;NA 166.0645 117.4 4;4 166.0712_113.5 0 447476.8941 0 0 2545544.065 2732160.091 0 0 1799031.007 2320996.832 0 2067109.895 0 1679328.699 0 2734339.972 0 0 1584222.126 917460.101 1600498.436 2386302.122 0 0 2110755.644 2161588.038 1134556.205 1485864.089 0 2420377.352 0 0 0 0 0 1766119.224 711681.5156 0 0 944841.2165 436344.5145 2157939.145 0 2383569.919 2854276.517 0 0 0 251847.5961 0 0 0 1131252.643 900671.5792 1584830.577 1502121.984 1890401.986 1234634.526 1929301.836 1350035.002 1409358.678 1069699.229 2307295.985 1321779.447 2566802.232 1875603.938 0 923963.2679 1969760.83 0 1310860.293 1392149.26 0 521741.6216 0 0 0 701822.8013 0 0 0 0 0 0 0 0 0 0 0 0 1457636.862 0 0 0 0 0 0 0 0 445822.1833 0 651167.7005 0 0 0 0 0 857165.5712 0 0 0 0 0 0 0 1581729.066 0 0 0 0 596194.8585 0 0 0 1973034.526 0 0 1490022.174 3196500.95 3501957.791 2579118.382 0 0 0 0 0 0 0 0 0 0 0 0 507926.1627 0 0 0 0 0 0 0 0 0 0 0 2444576.467 0 0 0 0 0 0 828717.9229 0 0 0 0 0 0 0 0 0 622622.4157 0 1571644.872 2736275.168 0 0 2261396.281 0 0 1418455.743 0 0 0 2239085.599 1565667.725 473937.8457 502115.962 0 0 C02230;C02242 3-Methylguanine;2-Amino-37-dihydro-3-methyl-6H-purin-6-one;7-Methylguanine M+H;M+H Multiple InChIKey=XHBSBNYEHDQRCP-UHFFFAOYSA-N;InChIKey=FZWGECJQACGGTI-UHFFFAOYSA-N 166.0712 113.5 3;3 166.0724_45 9352032.583 11393329.02 7170817.647 8445853.513 18373660.02 17377549.05 10701016.86 15188084.93 49308813.27 21648968.59 18554886.98 50329943.89 41251848.65 16173947.59 18768003.87 14102182.94 22575478.22 14338905.74 13222885.76 11955989.68 14917522.18 16843570.16 10767739.49 16928572.55 14822786.74 14836900.65 21587475.52 18833281.06 14170014.02 10936507.12 16754008.01 11210473.73 27243897.97 24129021.34 11759092.71 32278088.77 21846255.27 13418307.67 8199923.855 13360855.94 9846877.283 15698959.33 13184669.99 10564456.65 10655503.93 12768007.37 6394067.923 6744752.891 10304419.59 9706451.656 4300180.128 6577093.261 9739655.988 9104735.297 20159086.65 14997696.75 18944200.9 15442337.22 13524199.52 28678920.23 14333931.15 12045940.34 20728127.51 6579324.293 14682235.23 9180971.769 23875338.68 13405671.57 44774203.39 16774857.81 12288625.16 23143099.43 5873762.319 5842148.995 16547410.33 35780389.82 15749316.9 20076035.32 31895169.1 25252101.02 14215070.6 10336681.34 17439617.66 33679080.11 13468827.77 36729523.18 20362748.54 19382906.04 11650190.36 17586876.31 11514955.84 18923638.08 10670798.7 9627825.656 3890278.142 4617867.149 6589423.811 8345995.052 7721829.224 7204122.449 8010828.278 7636929.962 23719686.9 25428495.03 34416404.61 12827702.57 19970603.77 12109324.57 16269623.75 39176838.79 26671817.76 8885434.045 14707944.33 17808448.81 16339260.84 17301051.58 12229764.92 11441789.7 17317575.85 8964897.417 7236903.172 7509894.055 21016286.59 14078118.58 15357371.04 25663955.49 8243950.238 23416445.37 32749643.59 26920063.87 13126291.36 14283519.97 29777457.46 15093490.54 47283790.24 13307315.5 17261418.42 11810912.12 7894198.484 10865003.26 9343965.751 9265166.275 5846144.804 5896960.184 7795068.477 9907390.982 9013579.92 8710679.195 7695698.574 8022067.533 25353734.89 16962055.93 19629773.93 12301327.7 13483082.82 14418887.62 7817380.615 18790795.14 30918940.29 42320134.96 15045230.73 16932275.03 7618220.426 9163705.377 12323402.17 30524678.72 18247721.75 7428380.259 7607916.491 17471250.54 14980339.51 15243896.31 14344933.94 22552040.57 17024395.33 41101436.77 21318102.33 7687941.158 21852719.09 16605302.88 32885073.02 20369504.02 14249291.82 17835798.75 17611556.74 10556569.34 10776651.24 8430970.6 8551736.266 11455407.22 14130206.61 C02230;C02242 3-Methylguanine;2-Amino-37-dihydro-3-methyl-6H-purin-6-one;7-Methylguanine M+H;M+H Multiple InChIKey=XHBSBNYEHDQRCP-UHFFFAOYSA-N;InChIKey=FZWGECJQACGGTI-UHFFFAOYSA-N 166.0724 45 3;3 166.0863_45.8 2536423327 3658318451 2057911951 1982133138 405312642.5 366301133.2 284423014.7 307084540.7 396911085.7 1266382354 1044229332 1282607763 2211040613 1496285031 819829871.5 1828120713 1940135035 339118332.6 518059760.3 690639342.8 1203762262 443083165.1 868013198.8 716378727.2 322655925.3 338203795.4 1043475412 1020299683 1316424321 486532298.6 795050513.6 1990348069 1410522091 995285661.5 916722782.8 2400980255 1951434972 1232988520 416926119.5 490812967.2 152423497.7 945272747.6 816244157.9 483925856.3 296190294.1 301489349.3 1779363609 1760668488 3043632290 2743569535 1971095824 1995445033 499208971.3 496217443.5 952423744.5 862616246.5 1115110534 1560080302 639070171.9 2438993527 620626386.8 711045854.7 501385049.6 529957582.5 653158789.3 471322369.5 643144017.9 1222765669 840875575.7 930705306 680555947.6 528354587.2 448431943.1 446856926.5 980466850.7 769988271.3 530166313.1 727986445.1 753663294.3 1593339203 984866151.4 739592149.9 778687442.9 4181029645 860697751.7 3322721419 813904974.8 1015389706 517632728.3 1012732086 583405676.8 2169969774 552459359.4 536684536.6 1657146321 1648740778 2308125361 1915429411 1472044758 1469855002 370892438.6 361492050.6 1167152129 471040619.1 2713177382 547940741.7 578211123.8 440199255.2 707246201.2 663577927.7 4578917516 495316733.5 798714684 975516454.4 850329707.7 1317190559 752053765.7 1108258710 1335764689 630687055.6 351085592.2 354007437.3 1376790244 1250407392 2229692143 2651508092 615118116.7 568827221 2537671096 2068626257 504627984.7 872299045.4 1449241571 775132609.8 1601463615 732131016.6 1199370685 1044800066 604725207.8 510370991 433767151.6 433405942.4 1327902187 1328323975 1885044388 2539598854 1904317731 1871214496 330167602.3 338830216.8 489066117.2 644496106.9 553977929.3 652095776.1 662008400.5 724877652.8 412969468.3 819634445.8 1239167416 2853587742 503968284.5 897278180.8 581550707.5 468266714.8 722681175 900831354.1 1177863555 335892274.2 325628117.6 1442668869 1213587071 956873831 852920977.7 820167380.3 1099189607 3370084480 672412184.6 828550230.1 578108311 1688704139 957205730.7 3021374568 790692017.7 466069542.4 717370680.8 439495204.9 442427634.2 1849581773 1844286750 2589194415 2385705418 C02057;C02057;C02057;C02057;C02057;C02057;C02057;C02057;C02057;C02057 Benzocaine;Ethyl aminobenzoate;5-(3-Pyridyl)-2-hydroxytetrahydrofuran;L-beta-Phenylalanine;(R)-3-Amino-3-phenylpropanoate;Tricaine;3-Aminobenzoic acid;m-Aminobenzoate;D-Phenylalanine;D-alpha-Amino-beta-phenylpropionic acid;4-Hydroxy-1-(3-pyridinyl)-1-butanone;D-beta-Phenylalanine;(S)-3-Amino-3-phenylpropanoate;Metolcarb;Tsumacide;MTMC;L-Phenylalanine;(S)-alpha-Amino-beta-phenylpropionic acid;Phenylalanine;alpha-Amino-beta-phenylpropionic acid M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 166.0863 45.8 1;1;1;1;1;1;1;1;1;1 166.0998_46.2 5424175.703 11674427.13 5082507.073 5985115.029 2684835.277 1065219.167 1423899.653 1405686.564 0 3872983.009 3404250.826 4235660.103 7173664.726 4025481.035 2430804.867 4630922.199 5269656.931 1368941.798 1686034.892 2219879.008 2505104.856 0 1738391.029 2419147.483 0 0 2773243.864 3409753.804 2904390.997 1816323.887 2213840.876 5883778.3 0 2645212.026 0 7771868.921 0 0 1518169.896 1185023.909 0 1535919.354 2182521.571 1356713.299 932580.4481 1075455.689 5587033.851 5556898.198 9972478.121 8553256.015 5917524.304 0 1049599.291 1070141.896 2592976.034 2309974.684 3459707.01 4966833.005 1340788.891 7158965.343 1736723.436 1723357.976 0 1314055.115 1893615.783 3055409.983 1795469.309 3793046.622 0 2713245.18 2138908.754 1313437.788 1114822.15 1628938.126 3122878.222 0 1105640.311 2180859.591 2018092.162 5015873.395 2874452.535 1852600.838 0 13566134.7 3434614.044 9210056.098 3061362.565 3112666.996 2496894.997 4674538.614 1558691.533 7606057.7 1392385.611 1257085.439 4161383.475 5326554.695 7730169.814 5693157.137 3714207.741 4178715.645 956526.8724 829842.8689 3291778.889 1005316.677 7142360.866 1285185.452 0 0 0 0 14142783.49 1201128.192 1805859.775 3108210.956 2468650.433 4335722.991 2241819.478 2843173.864 3613780.814 1555839.545 823624.8921 0 4059644.757 0 7180528.43 7761321.194 2869551.07 1398175.817 6635668.981 6074916.459 1517393.803 2680579.754 4537471.527 0 5123809.215 2008596.97 3443271.057 3160537.15 1520998.674 0 939834.2427 814179.5952 4322564.625 4176555.6 5593460.303 7928462.844 5598808.626 4852831.526 660870.3242 664405.7638 1141148.888 3921963.443 1323758.525 1069907.194 1987749.593 1542865.68 0 5460627.232 1931780.64 8585171.108 0 0 0 0 0 2222967.183 2871470.177 592656.0858 656827.5399 3880400.782 3209616.149 3490498.608 2657129.763 1763115.319 2798501.551 8874984.71 1422756.582 2060962.52 2569398.084 4213508.45 0 8123021.282 2012958.37 2930329.42 1575801.774 931449.338 981206.8314 5140939.496 4986411.46 7180291.084 6721207.479 - - - - - 166.0998 46.2 4 166.1073_17 0 0 7092264.754 5533426.243 0 0 0 0 0 3798062.877 3004710.102 3017361.908 5621149.976 4848973.596 0 4980105.895 5559847.612 1191486.44 0 979658.0302 3447130.557 0 0 0 0 0 0 0 3181721.112 0 0 0 0 1282534.131 0 0 0 0 0 0 0 0 2709928.951 0 0 0 0 0 0 10510716.38 3105248.186 0 481470.5869 893865.637 482159.7435 1460755.826 2549790.051 462563.4763 452624.912 460351.4547 462977.4775 460450.9925 0 438148.1847 576395.4149 549111.9129 632569.6057 1447377.184 0 542485.7807 1091717.203 515948.7066 582500.4002 540456.9847 1150415.976 0 519267.056 564513.0104 562552.0523 692294.6121 2235699.043 1074013.844 0 536574.5878 2174529.998 533860.8618 2116076.582 3858130.994 1280403.682 663754.7359 532202.5324 5320171.83 1359232.973 833911.757 2323305.835 2667963.191 6048372.644 4069916.98 2042152.047 325322.9338 388956.751 502638.4229 1533828.904 323156.4836 3832175.47 321890.9828 0 0 0 7920009.542 5356035.04 809502.8819 347951.443 1455104.386 333525.5036 329131.6308 339429.7301 1891424.912 3982866.022 331006.0546 354160.3717 334482.9328 3884311.473 0 320501.6114 1933115.84 348214.2667 725627.7902 2295597.192 8147196.387 356616.9228 999846.9165 329387.234 0 3401294.977 348926.2012 2623553.973 1512615.599 321527.8753 0 346826.3395 354073.0847 2067189.453 358570.9318 341703.6845 5884899.647 2565786.83 5647573.807 669273.2991 665985.3032 664937.3454 664523.3907 677094.1103 2238534.619 1809856.461 683059.5134 0 657488.4341 0 6652769.006 0 0 0 679165.9297 0 2452957.921 656141.7743 728131.2458 680127.9595 580812.4772 539095.119 575414.9263 522074.5569 544229.6575 526501.8944 492108.4199 493189.7941 2713157.201 586492.3629 0 0 5745845.878 553497.6052 545101.8948 1104481.757 551511.0319 2533804.795 529367.5247 511098.0515 0 518617.4328 C00576;C05239 Betaine aldehyde;5-Aminoimidazole;Aminoimidazole;4-Aminoimidazole M+ACN+Na;M+2ACN+H Multiple InChIKey=SXKNCCSPZDCRFD-UHFFFAOYSA-N;InChIKey=QRZMXADUXZADTF-UHFFFAOYSA-N 166.1073 17 4;4 166.124_32.5 24734907.35 39850871.31 20444015.7 16661594.26 0 0 0 0 0 7326367.721 41243075.04 6540584.224 19219048.94 39109718.84 332663.071 12678079.67 16841577.71 0 0 0 6376461.849 0 3662064.185 0 0 0 2571117.791 941765.2346 6055061.25 0 0 17678704.39 8051492.538 1798887.975 0 20279436.56 0 0 0 0 0 2475640.162 3122439.107 0 0 0 18451848.26 18012789.66 38460117.49 36930461.78 19391512.5 15630445.55 0 0 2743696.441 0 7392748.017 12369595.66 0 28408666.76 0 29991533.05 0 0 0 0 0 7577635.893 0 666797.7273 4131441.19 0 0 0 1932255.154 0 0 0 13733314.53 8604316.432 11453538.35 0 34076759.23 48760726.85 0 71837035.84 0 4354151.631 0 1268882.493 2777114.412 19699744.68 0 0 7660986.269 7538675.84 26868980.27 19739442.94 10869115.88 10635229.88 0 0 6601248.759 0 37261167.76 0 0 0 0 0 72600782.7 0 0 1759920.848 9316717.776 10431689.34 0 7807088.417 8896660.155 0 0 0 9064517.901 15152087.07 32093977.91 35378484.39 0 0 31406588.74 20806603.23 0 0 8271725.302 41819477.85 13501509.46 0 10559932.29 3506512.071 0 0 0 0 7937727.452 7242240.062 18068446.8 5992120.874 4738527.864 5299245.164 2216863.532 2208753.372 3506646.443 2635354.346 2533988.116 2804649.246 2749420.952 2863316.519 0 2723062.023 3448374.066 159327871.7 4542244.025 0 0 0 0 3141483.793 3788009.964 2269320.278 2695355.485 3736940.233 3624653.717 3237657.448 2924333.787 2919856.824 3513903.564 6940059.292 49622196.12 2932461.166 2728030.741 4402875.269 2928847.342 6729258.729 3171749.116 2392992.344 2753492.589 2331973.421 2369492.221 4385974.192 4283777.275 5270301.124 5499180.743 C01575;C02765;C06199;C10841 Ephedrine;(-)-Ephedrine;L-Ephedrine;()-Pseudoephedrine;Pseudoephedrine;Hordenine;4-2-(Dimethylamino)ethylphenol;Anatoxin a;Ethanone 1-(9-azabicyclo(421)non-2-en-2-yl)- (1R)- M+H;M+H;M+H;M+H Multiple InChIKey=KWGRBVOPPLSCSI-WPRPVWTQSA-N;InChIKey=KWGRBVOPPLSCSI-WCBMZHEXSA-N;InChIKey=KUBCEEMXQZUPDQ-UHFFFAOYSA-N;NA 166.124 32.5 3;3;3;3 166.1435_76.3 3524797.423 0 0 0 665883.7151 709484.3577 460789.9231 534187.7524 0 969719.126 829983.2518 429247.7129 0 942301.3964 689664.3787 0 824836.2604 547477.9661 946465.1704 464370.0358 712316.3509 865093.2128 0 806099.9398 794103.8691 976161.4746 497497.0055 910069.786 0 0 0 1023343.665 582870.2655 678547.4422 0 0 0 0 584996.7438 432604.8687 0 1068926.526 902312.2129 963420.4853 674550.334 637264.0053 0 0 0 0 0 0 1526444.446 575662.3766 724112.9015 454692.2423 2148546.585 514900.5107 600540.3304 577969.9134 712824.4876 757802.2215 0 1168808.305 1547990.632 423287.644 490020.6714 945913.6049 0 1682581.229 677224.9164 628931.4419 323867.0896 303294.2248 738405.5631 0 617394.8895 527180.7242 540006.2389 814763.7604 727066.4279 782939.8156 0 398908.2298 698826.5375 586904.7831 681205.6907 543498.2785 816820.896 1336208.99 721248.3732 938958.1861 530058.0743 687491.1734 0 0 0 0 0 0 265413.6295 141305.1105 1238237.797 382050.5288 0 1056943.858 0 0 1024206.045 0 0 653949.5812 876758.0941 0 732245.8909 532893.5838 1064952.448 993624.3193 741400.8761 1140017.559 82266.55849 1766876.467 0 980671.1512 635811.7225 775994.1661 934314.703 737763.7843 0 272953.9533 1186583.402 991275.0173 549050.047 0 1526774.241 0 1177707.219 816979.9773 912799.5614 0 587999.8278 700558.5695 0 643769.8979 0 0 0 0 484183.1162 158737.6391 714030.1093 0 393196.7582 370619.3216 735884.5232 1068918.793 0 1205925.579 826843.5529 0 1300246.463 0 0 0 0 311324.8675 0 146647.4471 221652.3894 0 871213.4436 377493.8087 399694.7741 1456361.637 1360432.857 1602245.416 1523189.521 0 806352.9637 0 369864.9656 439773.411 1012595.588 973437.8683 538731.8653 637231.3923 467724.3972 0 0 0 0 - - - - - 166.1435 76.3 4 166.5278_158.6 0 0 1627641.234 1542222.794 0 550343.837 0 0 0 0 0 1465304.776 1362912.502 0 0 0 0 0 1296836.92 0 0 0 0 0 0 1016679.07 0 1277687.381 0 0 0 0 0 0 0 0 0 0 0 0 0 0 967121.2636 0 912742.1951 1147240.003 3650847.799 3745872.443 1940694.988 0 1226004.932 1510518.012 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 880983.9857 0 0 0 0 0 0 1370070.452 0 1359786.739 0 0 0 0 0 0 0 1987924.461 1125307.56 1538741.333 2434575.097 0 0 2501957.178 2888069.189 0 0 768080.8062 1094117.627 0 0 0 0 0 0 1881978.885 0 1150099.078 1696028.041 0 0 0 1205195.213 1517543.495 1517520.421 0 0 0 0 2148227.204 898416.7771 0 0 1820894.735 2343235.823 1142015.214 0 0 0 1447956.443 0 0 0 0 0 989214.6104 1369970.323 2506144.086 2120265.43 0 0 3168196.952 3360706.997 0 0 1540173.521 0 0 0 0 818322.1851 0 859231.0656 0 1230868.607 1767660.674 1007180.501 2107998.064 450146.8824 1301349.89 1175997.539 0 0 0 1135103.679 1651433.505 0 0 1423312.408 1421556.543 3032411.666 1901462.282 1297454.365 1183044.492 1495323.284 1612526.789 1914581.586 1414858.529 806816.2436 1372758.21 1218060.306 1105024.237 3777418.158 2675591.522 0 704946.9977 - - - - - 166.5278 158.6 4 166.5736_114.3 0 423178.4726 0 0 4882611.083 5139556.778 316646.6951 1175721.967 1711940.725 2497460.479 2261899.475 1753422.127 1820243.268 2124536.471 1119769.792 2086319.987 1982393.019 808239.567 1349160.742 986984.6822 2338425.659 3078966.869 1806026.68 1225593.8 5501067.238 5901119.156 1351891.359 2041970.83 2482278.784 2009316.273 1829363.78 2157739.115 2778827.297 2115638.838 2650150.961 2863197.462 2714610.147 2598440.027 1520734.251 1831154.053 1838530.316 3909014.504 4207094.199 3152432.09 6928243.577 6238814.052 785216.9273 792776.5861 1059929.151 717981.0076 1649870.176 1574489.667 1686614.016 1565623.145 1650907.821 1007709.22 1274359.62 1885837.067 1507663.646 1826332.736 1245709.621 919718.8409 1951053.734 1775986.335 2633753.178 1051038.033 1422512.246 2187602.913 1863973.012 1960451.771 1658234.27 2170839.818 1794823.661 1670978.474 2131026.411 3786438.574 2150814.119 1452899.585 1730515.066 2362053.648 1921906.068 2281654.153 3659900.376 4244716.38 2663857.043 3727481.624 2422390.422 2358988.841 2576635.113 5405414.171 2528755.895 3436869.139 8228540.128 8403247.895 2430723.313 2276244.332 1177350.403 0 439781.2941 309474.7544 996387.7562 971192.117 2831741.912 995610.7756 2721146.994 1618130.662 1672612.59 2163530.543 2108177.92 2072745.221 2507030.493 1236605.522 4613196.024 2445942.101 1233466.929 1971896.212 1399972.499 2550414.463 2533991.804 1786674.102 893742.4058 758359.0821 2739365.996 2149080.579 3606046.909 3866603.334 2253732.277 3549687.279 4130897.273 3772877.499 5137830.418 2791667.777 3920735.109 2247137.314 4973648.549 2246157.994 2243714.595 3291489.91 3936289.629 5001596.42 6564408.034 6134138.013 483712.6435 410502.2473 110903.828 230119.3233 240923.5953 237087.7866 731889.1818 770276.4839 3128456.246 555684.0019 952664.3075 864180.7594 2888182.039 3589057.393 2423139.534 3128179.367 1979527.627 2693640.073 4438445.008 4759735.984 3958445.373 3374727.847 2315935.088 3507711.291 1791463.776 828070.2425 670395.7303 4694736.721 4232441.099 3036942.96 967948.1161 3296477.881 5240519.115 5158167.084 4214180.339 2154302.595 5017129.405 3484294.067 3780708.724 2694208.44 2521641.203 2314343.53 3308969.324 4481997.406 3706359.969 330009.0407 276957.0906 324955.8258 283822.6371 C05349 Ciprofloxacin M+2H Unique InChIKey=MYSWGUAQZAJSOK-UHFFFAOYSA-N 166.5736 114.3 4 166.9508_49.8 6575392.292 34567041.99 15522012.31 21617160.58 7029477.556 6565270.643 7125798.222 16205331.15 7680380.144 11395860.57 16902246.4 10549900.52 8068367.346 10145898.75 15873083.69 22997217.5 25697729.39 21678575.48 21607547.44 16473257.32 21001682.41 14738694.5 10473992.2 10820165.73 8218446.426 8823729.912 10602972.57 20256817.47 14448954.17 9145646.439 11950449.93 12553209.76 15600864.54 18252050.63 15004216.03 7209938.151 9217314.857 14514460.88 14076018.93 13074598.79 14695821.86 14864120.32 28103335.31 23497064.55 10592680.51 9922894.164 14211886.59 12860698.48 36285808 36385253.86 8563726.382 7286672.549 7107041.438 7849980.215 9783833.563 23813097.98 16868339.11 14043382.81 10911785.73 10668270.88 16135427.54 9345840.762 16579945.25 13150474.76 16546342.32 13189180.19 14397810.66 17814724.8 15420909.79 8974907.391 10205623.67 11006894.42 11190590.71 11106328.34 10170852.68 27266277.77 19580283.02 12057849.81 12269801.21 8916032.979 10637151.94 17327444.57 15568844.34 6844212.86 24109264.68 7456225.587 13756789.3 14764867.12 18434150.96 21663514.72 20148471.66 26393743.6 16754846.1 15392860.53 9854258.371 8725265.072 37576586.78 26201317.62 9033178.169 9015511.962 8319817.418 8747185.702 13892803.55 12031922.98 9453337.563 10658197.76 9773906.581 11633759.86 9304768.049 3974809.134 17778449.55 30724167.5 12356002.21 26919334.8 11823704.01 17695138.12 19545836.31 16481119.05 13257445.07 16264133.3 10118058.1 10478271.49 13060424.38 13580726.95 40421723.5 25857853.3 12234704.23 19618318.78 13802212.81 29660019 15912189.7 20639010.58 14061144.7 9755867.556 10871916.38 17307207.93 17310124.15 16048357.46 17257365.11 16166201.91 14327086.5 13587211.54 10594209.18 9985475.944 28416173.3 24559376.62 10153136.77 9760093.957 8242574.365 8819764.643 15941821.08 7087598.37 10364453.47 9666614.991 14088519.84 13714787.07 8523843.684 14485006.07 25364550.19 11169333.19 10505046.74 18692004.02 8298941.183 11028757.18 8899535.441 13846097.17 21529592.17 11072601.65 10431715.31 16765577.37 36502905.52 17170351.5 14920042.13 30964426.84 23969134.64 6085448.623 30777725.84 18569941.36 17366477.98 22928709.56 17035548.85 12090944.92 21397240.05 19187689.89 13527222.39 13945042.56 14608697.25 10428212.05 9291153.073 25366410.04 7378971.077 - - - - - 166.9508 49.8 4 166.9544_270.4 1667477.065 1291156.448 1727885.913 955425.2894 2771362.257 2628786.521 1970572.511 1892965.047 3811943.654 1205143.933 1842812.964 3167664.454 2583804.66 3348201.575 3576826.441 3047978.948 1894210.68 2560533.664 3521877.04 3394868.916 2378862.106 3273044.605 2920127.297 3314211.391 2925354.241 1346089.001 2427419.352 1303892.237 2639487.064 1590634.39 2726030.854 907087.2936 2910876.587 1217669.908 763220.7715 1154254.017 2434040.416 2557385.771 3624620.582 934728.6776 1287737.863 3847980.99 1758211.53 2748507.969 1996458.889 1419604.52 994832.4632 1658641.491 1936628.716 2069126.48 2258826.169 1425201.868 2869987.259 1863298 3053669.112 1946935.833 3630730.852 1573577.854 2357443.747 1886568.194 1885092.71 5485016.874 4147237.596 2984186.883 1625079.945 3155870.994 2256925.78 2031613.9 1317527.555 2265703.971 1573523.831 3656549.331 1521229.782 1395126.67 1695102.023 1100259.763 1858861.203 1337177.43 1059889.127 2235630.305 2873716.008 3092929.399 2114310.351 1760911.826 4274878.644 2413966.163 2220032.551 935441.193 1288857.725 1915824.233 1185821.358 1242970.595 2768681.166 1717469.916 965302.9807 889504.2546 1146976.781 1664271.263 1984060.941 1795862.596 1838076.52 1874588.403 1969402.338 2560935.398 1910753.361 2775401.632 5986673.314 2388420.746 3383242.215 1371006.215 3431246.312 2518798.776 2842989.059 3363952.595 873075.2794 1051492.882 1706829.871 1852402.389 2061630.954 1858119.367 1454875.397 1351318.881 1599481.455 2543081.65 1185476.465 4037417.436 1515491.278 1951509.379 1468169.641 1499632.441 1268732.461 1600017.34 1087000.214 2412525.117 4780573.1 1632478.903 1861068.789 1704307.29 1552197.349 1630942.948 1449234.974 2941011.209 1339262.775 1049902.778 1076832.589 2551493.138 1114126.674 1284532.578 1757039.529 3276131.017 5825270.391 2094026.579 1940364.089 3230956.481 2171884.602 2661320.981 3022028.794 3100505.626 3673855.462 2023635.023 2919670.382 3390552.126 4278354.733 4313205.905 1942010.417 957301.9584 1144766.239 1373891.554 1679654.32 1141606.237 1276487.32 598983.4151 898541.7874 1126939.354 2163388.763 1800705.949 1541056.678 2028532.877 1372230.775 2244826.244 1540188.122 1641395.623 3235743.913 989206.5621 2695814.207 1427990.278 1009328.228 1347565.124 1266894.67 835333.6028 2093069.093 - - - - - 166.9544 270.4 4 166.9719_43.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 624661.5543 0 0 0 0 0 0 0 0 859578.3498 0 0 0 0 0 0 0 0 0 1102690.023 1700164.309 1021184.069 2457816.305 1002204.084 0 0 0 0 0 0 0 0 851245.5953 1173527.469 1175593.697 0 1055306.016 0 0 0 1258458.822 1307111.774 5449459.518 1738276.752 1128026.652 0 0 701815.1517 1490324.25 1127929.712 2155931.808 877525.0605 867559.998 1053244.465 2145635.956 1310186.102 945578.6482 1157598.137 1468705.03 1160699.96 1446761.258 1532331.938 1726962.738 1288086.997 1344109.435 1112142.247 1427805.643 1438654.511 1741464.461 1192359.073 1262030.325 1023102.957 1058841.805 554360.5151 542872.603 0 0 0 0 0 0 1034012.166 918351.4775 0 1303373.96 144620.4536 2129094.231 1295123.337 0 2158116.896 906465.52 2900714.464 2149283.911 718602.3774 647837.0481 2311790.804 1240387.408 874667.2488 1929482.411 0 0 852639.1802 1706569.443 2033678.911 2151783.445 1175730.614 1102718.293 1983944.642 1978090.378 3623698.239 1615637.529 381648.8861 2880134.097 3669377.131 2384959.831 1041878.146 1404527.849 4135049.114 1823063.957 558041.5811 236878.5452 0 0 0 0 0 0 251154.1906 235948.2508 1486021.713 0 384568.0322 1104445.318 2910500.006 2216192.773 955550.9059 0 0 833921.4306 3734975.662 4113490.746 0 0 0 824778.1716 424301.773 0 0 2789175.439 1676503.474 831413.6632 748516.9625 1408141.159 2724412.038 2342180.565 2623059.392 813156.8101 1381254.681 1598770.939 1062818.519 1863071.894 3837973.648 1181293.712 1828554.615 652937.0749 1477796.848 0 0 0 0 - - - - - 166.9719 43.2 4 166.9733_158 960822.6309 690269.8635 711341.6565 0 1481761.902 1055122.148 0 1788690.293 1012847.177 1161922.137 1277973.912 1275760.968 1918081.556 1720039.162 1169288.389 0 0 1558737.156 0 1481022.537 1361438.109 1263711.446 1234994.588 0 1408500.687 1500220.272 1159663.525 1268030.069 0 1000714.279 1478951.049 1148188.96 1361839.526 1344812.11 1494369.52 1243960.065 1478023.154 1131439.304 1029865.927 1403776.783 1191229.996 1169112.271 0 1316491.868 1672625.169 1779681.372 4334094.449 3967995.056 4516863.575 3188318.887 2672092.92 3436861.455 1691523.613 1561671.984 923610.0946 1476661.984 1779749.722 1015447.717 1375423.103 1963135.316 1376743.144 1159399.127 802377.8068 1856354.228 2538509.753 2011199.136 2193406.941 2075114.681 997386.8765 1433955.304 866969.0483 829290.3172 1768456.14 1301817.585 1161073.394 913615.9646 789506.3519 1105922.717 1141417.367 1195539.525 1417463.445 1125572.193 1191017.881 1430076.367 861234.9876 1556266.881 818237.487 1210352.906 1274696.844 1356180.262 1286975.193 1211851.23 1485042.21 1373368.406 2621107.789 2605831.622 4006820.728 3049530.678 3609505.684 3342272.914 1660234.535 1551510.069 1359353.707 1306761.077 1934451.816 1639122.104 1366017.844 1482377.88 1160925.756 1406125.665 1269374.038 852482.639 1103083.235 1217020.032 1095058.062 1716178.014 1254763.348 998699.6464 1313743.563 0 1472246.711 1253132.941 1223219.259 1354595.055 3537739.067 1382348.793 1197219.842 1458173.843 1965846.213 2841299.481 0 1823303.191 2272115.577 1617181.488 2041546.06 1310100.695 0 1361875.82 1637467.025 1438253.975 1187122.737 1170081.811 2962716.447 2994752.696 2870411.309 3368174.262 3694350.94 3664405.576 1690873.206 1499298.896 1312584.311 1145821.641 1375849.328 1080993.459 1265121.167 1521051.833 917620.2371 1307395.786 1287292.295 1535113.317 1384861.815 1526245.41 1300225.129 778382.7865 715092.5062 1424090.945 1063976.654 1483222.633 1378970.993 1195853.007 1302607.964 0 983494.6746 1240386.286 1307592.445 0 1136652.528 937400.3687 1987234.33 0 1361005.096 1626411.135 1053091.635 940383.2843 1360759.467 1287067.848 1280385.922 3366408.609 3339447.326 3214620.759 1404002.611 C05823;C19296 3-Mercaptolactate;L-3-Mercaptolactate;(R)-3-Mercaptolactate;13-Propane sultone M+2Na-H;M+2Na-H Multiple InChIKey=OLQOVQTWRIJPRE-UHFFFAOYSA-N;NA 166.9733 158 4;4 166.9831_268.1 487324.0874 1263010.312 1486947.085 986192.3224 1760760.658 1090862.67 870037.8343 1064078.987 1931665.906 1602795.662 2100685.62 841405.6697 892197.7772 2156400.321 3073187.814 1310316.308 2645381.132 2279692.118 2061173.528 2619448.355 1933936.532 3095817.762 2582458.654 2259129.443 3601536.142 2142509.03 2293797.79 1480556.138 3065428.647 2121535.9 2673944.483 2632001.752 1739649.239 1233716.258 1138555.963 1516576.715 2064867.293 1605734.352 2893114.706 1763654.575 1980627.838 3733300.385 938306.8149 1240606.654 1009444.129 1311664.788 1206577.259 2401288.941 1658729.485 1591339.32 2055412.635 1797249.004 1826391.691 1679353.62 2462996.263 2269521.655 2957602.492 1535268.781 2241732.755 1642676.225 1677042.085 3482586.811 3744004.615 2758778.86 655779.5679 1618621.261 1400086.658 1141290.039 1208106.264 4955946.71 1910974.596 3231615.708 1588820.167 1433147.791 1653510.434 1954525.802 2022399.318 1252011.915 1362369.393 2104036.989 2281771.865 1717848.744 2247079.646 1326219.577 3865207.854 2176833.092 1431886.793 1540224.965 1528991.518 1479572.241 1318936.571 1160681.761 1353262.614 926699.1236 1380814.388 1104445.91 1122488.822 1615189.365 2235049.769 1585364.346 2037477.414 1724611.897 3485781.442 1994017.141 1845072.313 2589654.848 2510314.93 1009963.848 3040166.454 1724165.183 3512819.042 2676411.427 3044106.293 2212712.679 1606481.007 1407229.4 1631149.487 1694681.138 1953424.641 920329.9473 1352324.589 1520748.284 1663740.964 1602326.429 2335925.579 1561144.91 2424307.842 3480985.906 0 766574.91 1342619.859 1355447.394 1585313.572 1311996.438 3510878.469 1583263.999 1896576.695 1032822.181 1260883.338 1287947.954 620972.0509 908541.6396 748180.6874 1088321.368 1008705.223 2232690.207 1134077.349 960855.6473 1982534.858 2544238.965 2946913.816 1969166.284 1196910.893 2512508.166 1872540.299 2539165.417 1114096.199 2729913.029 3583588.166 1789716.436 2289393.842 1600708.906 2144588.793 206414.3263 0 2198166.894 1022940.963 1735804.007 1516279.216 1429462.398 1897591.068 1332797.119 960443.7121 1507915.425 1686613.769 2794878.289 1178331.895 516972.8679 2216161.717 2084149.253 2519545.12 1427259.953 2253338.705 1529583.61 2120110.739 1860207.129 1747909.27 1356709.008 1239609.385 4274098.322 1779019.219 - - - - - 166.9831 268.1 4 166.9862_286.8 618134.7008 0 0 0 705934.58 892641.9437 1006579.932 745840.4911 740326.4697 202914.216 194049.1683 1012790.448 782123.6013 935248.7339 0 267533.4481 0 750328.6959 0 829749.6572 198200.3264 869809.6725 1270892.351 813019.1148 412278.118 832446.1591 424541.9555 508033.6113 0 922169.9593 457818.4243 470209.2014 933698.8086 0 541987.1344 0 469021.4274 0 617592.3106 699969.8327 422979.4135 1514093.135 0 0 0 528391.8468 753880.0449 0 0 0 0 870118.7858 0 595984.3331 490740.4783 703333.877 640828.3101 684621.5042 241416.777 767835.075 749770.8384 800483.5633 986276.1298 2632693.592 647062.1203 883296.866 869117.7985 860263.8502 542966.1023 968243.4515 906798.3413 0 0 428951.7148 500377.9941 687484.5943 0 437559.8566 0 843355.5382 0 349557.6591 0 0 561564.2939 0 0 0 0 646326.4453 0 0 408490.3102 0 0 683493.0147 319525.9786 0 0 0 820757.5953 514485.6503 1038185.97 0 0 0 357588.2885 815210.1112 926378.2123 0 0 556855.8524 0 0 0 0 470435.5223 0 1152855.394 0 579229.8323 759966.118 0 0 0 0 869326.3089 312525.3922 0 0 0 0 0 718030.375 0 787287.0607 0 0 615754.0084 0 0 781455.5784 488414.6699 0 0 831270.2489 0 439489.5101 0 0 546984.3134 0 0 1037013.993 989972.3818 0 1324400.922 0 1097787.524 0 781323.4796 0 0 0 0 0 0 0 521196.9212 888355.5424 0 0 429352.3846 0 552786.7333 0 0 0 797762.6165 0 1053208.862 0 0 0 930892.1445 552520.8812 0 0 0 0 0 C02375;C05618;C06601 4-Chlorocatechol;3-Chlorocatechol;Chlorohydroquinone;14-Dihydroxyl-2-chlorobenzene;Chloroquinol M+Na;M+Na;M+Na Multiple InChIKey=WWOBYPKUYODHDG-UHFFFAOYSA-N;NA;NA 166.9862 286.8 4;4;4 166.9908_290.3 3036658.175 2167819.452 1990168.171 1525631.786 1347058.049 2774271.827 2731608.169 3292014.032 2958433.325 2330418.537 2457324.158 3469869.8 2663394.124 2328121.038 3539150.37 3772618.97 3647124.739 3585077.24 3501644.646 3233311.73 2545991.667 3415235.073 3012262.735 2303401.946 1431908.468 2657147.023 2997428.849 2110218.711 3661148.065 4059141.217 2700498.263 3437840.18 2786993.872 2303926.749 1486859.22 1994551.533 2356883.156 3547266.93 2927556.268 1289215.404 1332117.868 3860128.196 3102236.291 4070603.451 2237471.817 1783063.138 1555991.787 2290096.946 1990595.854 2160225.96 2509969.777 2124975.208 2464760.622 2018332.155 3040266.234 3508343.558 2700206.879 2844922.35 2684186.135 2058420.28 2287480.712 4014838.48 4178966.911 7126702.459 2303643.932 2946115.061 1819699.673 2184524.865 1908230.828 5443931.487 2625396.78 3567439.559 2188912.469 1603139.864 2021852.276 2307050.396 2623511.568 2087952.9 2261211.433 2502437.022 3582888.781 3690160.994 2822617.781 2642684.586 2502849.878 3646910.879 2157098.295 1915263.622 1649657.853 2149371.903 1616107.418 1814320.244 2260731.225 2075699.991 1787436.377 1851928.322 3167416.396 2193280.842 2695968.456 2288828.607 2389352.356 1905624.279 4608125.635 2410755.582 2428218.463 1091197.197 3131882.953 3751485.149 2917414.245 2285875.213 4010234.593 3888329.112 3477881.444 2991990.849 2032302.214 2235207.811 1431165.202 2457097.947 2671456.555 3207767.156 1923201.646 1664240.337 2318511.688 3163593.45 3096703.216 4000445.8 1253619.405 3652390.065 2359411.351 1918291.02 2175739.882 2210101.547 1747381.916 2945867.367 2921157.638 1759592.905 2559392.944 3029042.721 2043034.093 2623281.094 2297669.928 3431537.762 2230420.005 1994650.714 2088718.053 3008320.326 1378736.808 2194403.493 2480810.103 1419056.317 4387571.61 2714337.009 2366094.673 3471315.634 4288390.471 2768261.945 2969118.415 3906499.938 3403408.749 2536846.723 2942915.794 2930278.336 1295897.96 2782834.524 741206.81 2111539.616 1703412.727 2158535.333 2255775.094 3033786.768 2604012.533 2454037.257 2258018.997 1897468.389 2623439.374 3301493.466 3284419.893 2328297.106 3137402.933 1929500.585 3336557.433 1485288.438 3424834.099 2333212.58 3521460.106 2478579.803 1535591.789 2211699.062 2036784.584 4734418.308 2054542.101 C06206 Benzoyl phosphate M+H-2H2O Unique NA 166.9908 290.3 4 166.9943_108.7 1039674.839 0 0 0 166737.478 395997.3259 1114096.921 1003210.334 336333.0558 839643.8059 212357.8497 537457.3995 375924.1889 830434.009 0 0 0 0 0 338262.8497 274370.3436 412459.2178 405924.8084 527057.9339 1235510.257 390451.3842 423668.2012 0 0 0 0 0 978539.558 410146.0675 235364.3337 0 818106.4468 353092.3178 731943.8105 390188.8991 315389.6825 851442.0608 0 0 0 1501856.315 0 0 0 0 0 196198.8496 1026212.316 1191102.432 303549.1992 158249.1023 191190.8261 429713.6678 502222.4078 682495.0514 1231294.965 961797.6988 993171.4173 927995.8084 1074751.771 903415.9153 1062435.897 894938.0561 741460.2184 765285.6021 707671.9403 740048.4302 1044331.885 1022276.422 612422.2617 242699.0551 183975.6681 0 0 0 0 0 0 0 285202.4351 354898.6182 0 353609.3406 523344.1329 377699.8397 598159.1824 328326.7944 363036.1704 0 0 0 66597.60378 0 0 0 536475.3415 531084.9532 752396.0643 528209.8467 728886.0769 502246.8075 497056.0481 403449.8596 481557.7064 0 0 433937.9209 0 0 0 0 326851.5516 407758.3091 860418.3477 449532.0721 522101.8628 545753.5621 411925.0467 461267.6575 998359.3805 0 446242.3046 0 0 0 243184.9054 0 518813.4303 463297.833 321005.0156 410259.8304 441804.2607 398040.1657 410349.9919 386433.1479 383604.2517 519680.3368 0 0 0 0 0 0 498727.6084 575661.6683 376565.1465 571741.6318 545520.127 558214.3557 769754.0135 156942.028 79659.65627 0 0 0 531581.3128 2611514.455 0 0 0 460316.7796 369187.374 602180.4958 569969.933 1158342.764 0 0 185160.943 1027980.133 273604.9264 687998.8842 187588.474 397723.1008 353250.243 347484.6303 544214.8079 272479.0887 258656.9827 0 0 182492.2905 312458.5666 0 0 0 715658.7328 - - - - - 166.9943 108.7 4 166.9945_278.8 0 0 0 0 685301.7318 647700.8992 1036172.78 559329.9418 769318.849 537310.2689 801151.3805 608873.0861 366601.0082 106141.7057 0 0 0 478011.8832 0 637377.8435 513405.345 0 450039.2652 593207.7393 348588.1283 464125.2104 753159.4261 0 0 0 0 810475.0889 883787.4729 0 550636.4415 0 457280.0921 463902.3537 974298.9292 527727.8796 587455.2607 491461.2017 0 0 0 533753.8167 0 0 0 0 0 82126.07559 778938.2254 551173.9474 423723.6538 330122.4787 0 556938.7634 689385.1595 836473.7045 502546.1149 898268.1109 1214110.033 1022412.829 671918.9335 687664.7781 594272.1249 693116.3522 398957.4811 860207.5259 586957.0213 323929.5959 503915.4387 361889.1352 343662.0037 633546.7905 467930.4262 484170.7829 0 0 0 0 0 0 833007.068 534872.3508 599914.6143 661434.8192 425507.5715 694810.2473 333499.5519 743875.9448 436723.6554 0 0 356701.9643 251876.8973 0 0 0 530472.5866 365103.9387 697895.1316 428275.9612 682483.3494 395075.0545 594600.769 1044321.395 1053412.935 0 0 0 0 0 0 0 329705.6923 592597.2354 680765.3954 0 352954.7769 377917.8983 0 281120.6102 760105.7714 0 744352.0772 0 0 0 394059.5777 0 1169774.007 604482.6419 135663.6274 394632.9752 0 561547.2221 209475.9593 782524.6047 397234.3418 293273.8756 0 0 0 0 0 0 548753.9992 508830.0228 379094.9454 826704.5389 362451.8915 804664.8954 434085.1943 692479.2435 1155561.004 0 0 0 586839.8515 972780.0836 0 0 0 558064.187 559595.9571 906267.751 805126.905 316575.7242 0 0 161017.4816 836262.1894 418091.9282 273725.4225 227896.051 356305.7755 961202.0828 504542.6528 436123.1921 624895.5641 0 0 0 321455.9735 281100.5237 0 0 0 690932.007 - - - - - 166.9945 278.8 4 166.999_165.1 441634.6813 0 2465942.086 1869290.567 970694.8337 1173327.791 292827.308 742791.9431 0 1785392.608 2029776.869 1020407.255 1864648.802 0 0 0 0 1532740.624 0 1607757.391 0 0 0 0 1423463.804 1889596.347 1542749.009 0 0 1532521.991 1203510.906 1306558.602 1604008.662 0 1557051.932 1168606.076 1473988.663 0 1447710.427 824349.7433 1555608.949 1172314.054 1047505.304 0 621133.2018 1494342.828 1951125.864 1767386.493 870176.3039 0 1355867.773 2984101.197 1059071.975 1167299.543 1004653.885 1036010.825 1484287.532 1703929.499 1320125.43 1299220.427 1236535.942 0 1371364.978 0 2636951.825 2027338.825 858449.065 1114737.251 1247943.193 1977361.725 1774329.235 1333498.708 1643747.676 1153478.944 1069165.15 1181302.16 1521149.309 1149749.259 1654335.278 1706408.419 1871100.749 1241214.159 1068169.889 988034.2325 1641658.985 1968720.93 0 1624045.578 1560485.483 1582910.134 971508.4154 1649660.077 615108.6936 588758.3956 192652.0561 1299796.631 1925219.62 0 2234156.947 1200461.601 1082354.841 1186010.904 1841124.663 0 1793800.365 1592374.349 0 2036743.165 940064.0915 0 1410414.552 1277660.422 1333124.889 407370.7339 352082.8335 1982528.374 1848931.439 1458662.627 1207969.896 0 1479196.29 643624.2831 1017293.985 1257266.953 2182904.311 0 1679616.459 1783651.062 0 0 1867193.677 1203293.616 1693169.335 1207052.881 2211577.778 706678.0169 637944.5339 1726543.756 1962390.616 1301827.048 1377494.891 883051.1003 1243591.797 1343318.425 1694994.224 1462928.073 1380839.285 2350568.335 1196570.869 954994.3088 1095214.718 1118943.201 714268.2123 1397856.38 1594089.176 1280682.306 1123389.406 0 1476937.295 1563201.525 1533433.859 970755.4158 0 1166907.426 0 980416.0848 1423787.37 1780341.179 996727.7741 1378577.122 535856.4584 1365475.89 1419084.605 1049103.582 1398695.836 2603446.304 616659.43 1479427.078 598917.2209 1760714.1 1241622.743 1580544.247 0 1054593.426 911839.7339 1556970.233 696158.1198 2126545.781 3144025.818 2483563.883 1678497.298 C03671;C04324;C04434;C05364;C08476 2-Pyrone-46-dicarboxylate;(1E3E)-4-Hydroxybuta-13-diene-124-tricarboxylate;2-Hydroxy-4-carboxyhexa-24-dienedioate;4-Carboxy-2-hydroxy-ciscis-muconate;4-Carboxy-2-hydroxyhexa-24-ciscis-dienedioate;(1E)-4-Oxobut-1-ene-124-tricarboxylate;4-Oxalomesaconate;4-Oxalmesaconic acid;4-Carboxy-2-oxo-3-hexenedioate;Chelidonic acid;4-Oxo-4H-pyran-26-dicarboxylic acid M+H-H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-H2O Multiple NA;NA;NA;NA;NA 166.999 165.1 4;4;4;4;4 167.0127_261.2 248122065.7 835105273.4 406196443.7 1034996582 96942039.27 93591062.91 135967836.8 114762027.4 86985817.97 91075498.67 88370548.55 69746387.59 117540722.9 79816626.58 109243599.2 103505617.5 91683831.09 113791938.4 52087819.43 99517030.92 96847707.15 69545818.14 107104799.1 117793278.8 87779876.44 77119008.95 106740672.7 69450442.82 119997838.8 123307729.9 70393147.64 72413632.25 71551974.45 65842693.02 89625546.16 86846241.68 100671456.5 66894014.83 89289980.97 51414764.02 102791864.3 69105623.24 86667814.05 112761370.2 99562750.56 70190397.44 101500754.4 107775955.4 105439316.2 0 0 252740986.8 275331598 240680578.3 204718332.1 226361168.5 240710717.5 108351566.6 227526177.8 113168084.8 0 259572061.4 0 159568029.4 243238065.6 298388904.6 293379038.6 264543288.5 0 253781335 238794911.1 238115900.6 0 235399154.2 212268798 199196841.7 218945802.7 222402596.9 223385980.8 207714262.8 245769490.4 261737172.5 229406788.3 198982841.7 218745558.5 213442774.5 202901119 130814165.2 215487443.2 199924809.8 220352187 198227979.4 185662593.4 182002218.6 208961132.1 233808925.4 225934070.8 264938692.8 247698870.4 222781538.4 213514384.2 204491910.4 202130902.4 215321010.4 186413901.1 204307933.6 215527485 228370175.4 190467254.5 140021430.8 160477950.3 203074041.1 158766639.9 191042240 205329627.6 222356739.7 200167570.7 173121970.8 0 182355341.5 211696595.7 92949157.42 189954137.1 203051047.4 223138680.4 163716282.1 173243415.2 154728005.2 149807248.9 207077272.8 160110191.9 177000317.4 200266123.1 0 188433430.2 169112518.8 183874378.3 186863212.6 149683529.1 174731127.6 145403689.1 132059392.4 168132435.5 0 194122012.6 209604743.1 182026896 0 0 217228624.7 194349461.7 246282465.8 202072797.7 230329908.5 190488504.8 157665418.4 187110041.8 185031971.4 197477011.8 169112485.5 0 154228872.3 100628835.9 117840109 91150218.46 148386264.7 190552107.7 212788840.2 188948591.7 202900943.6 201718450.5 208874279.9 0 162557362.1 159945668.2 0 178031631.4 202126085.3 209247325 186061901.5 174203003.1 174266176.9 190376489.3 157908232.6 0 185824975.7 168313300 0 189883888.9 239374929.7 229217601.2 C02271;C03494 Dichloromethane;Methylene chloride;Methylene dichloride;D-Erythritol 4-phosphate;L-Erythritol 1-phosphate M+2ACN+H;M+H-2H2O Multiple InChIKey=YMWUJEATGCHHMB-UHFFFAOYSA-N;NA 167.0127 261.2 4;4 167.0129_127.5 361220235.3 318711686.9 317397340.4 319012007.3 337163648.8 335694280.8 326678182.5 331997081.5 331977089.3 335079295.9 333747337.9 332494704.4 332830382.5 332823758.1 329875092.7 334345139.1 331484192.9 328961464.4 331526022.9 329336041.4 330699881.1 333728166.3 329490412.2 329124221.5 332284093.2 331993845 329195183.8 329100780.8 330207665.7 329704270.7 329600403.5 329335823.3 330597017.3 328328694.3 0 328213383.9 0 328193548.7 325619617.7 325561966.8 325643917.7 326994815.4 327286352.8 327420009.8 328589255.7 327689132.5 1876894815 1904801241 1993803394 0 0 0 0 0 0 0 0 501549142.3 0 0 0 0 0 0 879243678.9 760628624.3 687404616.2 652615072.7 606659173.7 618370194.9 607383736 627039322.1 510987571.9 480016499.6 513423969.3 579198166.9 501829826.6 440091660.4 549832034.5 532158220 535737776.4 576611549.9 599978045.3 606904701.7 528010507.2 697748161.2 531318688.7 526505690.4 516277606.1 575086434.3 506815101.5 520139483.9 549655362.8 498961265.3 947444141 947539737.6 984003937.2 852612052.9 957950740 937378348.5 513434567.1 532707141.2 0 604166359.4 689490567.1 627894475.2 0 695309622.5 603726612.6 0 590499203.6 603012508.3 594795914.6 611647552.3 567295557.1 672638821.3 0 568353972.7 0 558026405.6 496054112.7 490769629.8 641423187.2 642568779.5 1135075246 0 571350898.9 0 651509951.5 1001784107 0 683779092.1 883132301.2 728573074.1 805947017 593435807.5 624815815.1 629986043.2 648591250 0 511074388.7 0 888304287.3 844442105.1 858695393.2 1103245687 1134708215 1143683126 419963342.1 121586900 124348362.6 418891349.8 323162920.5 311615447.6 124685478.5 125187414.2 331617141.9 124874338.1 332827034.2 123993949.5 326779641.3 327428337.8 307369158.8 121343999.5 610189059.8 530082385.4 123682752 444028083.2 431617358.6 287077078.5 122963534.7 123916192.3 429095613.5 121787256.2 316091032.9 1045965153 720880688.1 511664978 688181311.1 355107844.5 524835857.3 354586164.6 120628836.1 124560018.6 512845205.2 125814247.3 320607624.8 1164065889 1148023702 1154880070 667314889.8 C02271;C03494 Dichloromethane;Methylene chloride;Methylene dichloride;D-Erythritol 4-phosphate;L-Erythritol 1-phosphate M+2ACN+H;M+H-2H2O Multiple InChIKey=YMWUJEATGCHHMB-UHFFFAOYSA-N;NA 167.0129 127.5 4;4 167.0268_160.8 0 0 0 0 1152223.985 1153534.231 0 1786542.875 0 1011870.508 1384979.912 1405091.881 2071803.139 0 0 0 0 1410807.829 0 1594673.938 0 0 0 0 1777357.792 1968768.323 1475352.719 0 0 1447943.963 1348672.943 1214947.216 0 0 1559910.383 0 1189022.749 0 851763.578 0 1171706.567 1343309.946 0 0 0 0 3476818.303 2186808.39 0 0 1677945.374 1977218.476 1121720.333 1324522.415 1058763.525 828271.0207 1584911.365 1560581.867 745641.4606 1270455.077 1497536.825 0 1364921.367 0 1650865.981 2446638.032 1480323.368 1693348.966 1186445.568 2015236.901 1054332.186 1019458.565 1280328.336 1579062.034 1494437.21 2023155.799 1287833.214 1078142.998 1747004.606 1990738.437 1826324.504 1631911.602 1842529.345 1428568.149 1736561.22 1899079.376 0 1320387.213 1816349.436 1385901.016 0 1731882.683 1798687.308 1081086.864 1682624.804 1545823.24 3310590.371 0 2158403.088 2436824.752 999474.701 1116263.716 1691809.563 1386388.329 1851610.121 0 0 1797076.462 1638473.308 0 737031.8659 1644553.174 1385999.937 757548.5285 1177064.204 1533704.122 1238092.857 950121.2513 1384231.022 0 1479016.095 1133030.317 1465654.93 971292.1925 2827971.322 0 1532696.244 1939843.251 0 0 1813630.646 1992286.625 937058.3846 1782478.521 2350067.182 1150561.249 0 1423127.916 1821815.996 1967714.46 1588525.825 1333480.203 2093724.905 1882410.294 2257749.616 1539077.807 2393215.694 3125008.992 1191650.472 1294539.538 1243154.871 1264602.378 1728205.648 1681868.77 1557411.967 1407124.526 1190847.84 0 1884355.284 0 1563900.679 1190769.235 1218907.273 0 1264927.908 1549651.98 1033704.367 1706570.417 1245822.791 1607083.248 623012.0913 1513860.916 1471155.117 1601372.956 933108.1071 2454446.693 1620771.432 1687895.968 742687.2667 1758570.988 1311711.872 1769715.295 0 1019986.831 1280388.68 1802463.986 1377557.505 3380837.5 1608984.357 2502495.962 1822764.925 - - - - - 167.0268 160.8 4 167.0339_124.8 343990.4327 2262964.089 11479862.74 14022203.64 353455.4384 900564.9486 865623.2141 826711.1868 616548.2882 890152.987 974465.4662 842113.8706 1223698.269 301000.3314 699591.6824 426130.5906 278243.3306 737601.6879 519632.7023 931810.2455 249972.186 971899.6679 832890.5376 640755.3248 311876.511 1152716.039 775863.3851 288357.1484 1199504.895 1111988.431 289213.4771 225974.0322 610236.2604 692650.5771 832173.5653 332086.5372 640408.2999 0 489307.0367 179761.1231 818532.2682 1349908.161 861453.4503 0 818599.3658 560479.9324 10446807.24 11541305.58 2794440.172 1630181.108 13687069.68 14946528.66 1040720.025 1978418.739 1087514.361 1177511.205 1043408.025 1120695.641 1061747.764 1183648.414 937224.0455 989321.0434 1239531.165 870849.311 681707.0585 788646.3048 466476.7393 524373.8232 685678.4752 605059.6296 640287.9986 568069.1175 629533.3889 557996.5809 671105.937 923973.332 731051.5594 504958.3625 469861.5962 1011727.567 516765.939 744770.709 930617.2407 594717.8003 860267.756 864868.3438 500465.028 500723.8853 434214.3595 998927.4628 601393.0153 629840.3653 657381.8596 662085.9324 6906726.396 10522404.38 2947198.887 2310194.586 12598081.51 13522517.18 1056077.168 711619.0001 716411.8274 614573.012 627530.2165 824977.8092 887167.053 562547.4141 726609.7305 2101343.713 624459.8115 710427.9634 615749.7084 959056.6732 554667.0532 458675.4712 614192.1989 579508.7325 503932.077 321586.3515 334694.5269 366486.0447 522389.5606 794130.3572 1210339.523 425446.9417 404613.559 798083.882 1941049.693 1724792.285 429815.736 462812.2324 462373.66 663768.8024 672919.8679 388956.4058 545506.0292 804895.0982 448721.7505 765704.016 892239.1166 807481.52 10240740.27 11508608.38 3059629.925 2801510.096 11812157.82 13081238.34 233723.562 658935.8343 877344.6333 634518.2416 630713.9733 510536.8432 792334.8581 658396.474 948787.9444 959769.1853 683952.9265 605207.4476 702757.9186 1340881.372 1222894.212 0 406444.0746 487205.9141 340600.5042 496145.4529 344902.9054 608438.6927 376776.6068 1020760.404 450915.5851 746857.2477 246660.6461 330211.5763 525692.2643 1103102.879 389970.5112 1332463.606 1455043.083 1299076.405 632153.9067 468043.87 1206854.86 415766.007 763507.8242 10218902.42 11628670.52 3540211.398 1190900.989 - - - - - 167.0339 124.8 4 167.0339_13 1279430.513 328225998.4 649405367.3 629315685.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 616918415.7 591994025.2 333832948.8 237107758.7 699767830.7 659041713.1 5270007.496 4720331.131 4497627.831 4524078.426 4230388.366 4356551.403 3937687.696 4105726.613 4309512.985 4314371.042 4454129.078 4062045.99 3676967.646 3739861.163 3757319.04 3757617.389 3726757.964 3778315.901 3711984.552 3781248.309 3756243.142 3797638.803 3729750.314 3809773.388 3795631.414 3777188.916 3775115.114 3762999.602 3803857.654 3743222.023 3744377.617 3802086.459 3692986.565 3692091.516 3708688.743 3769692.032 3699617.35 3734258.935 3707157.147 3731298.939 3645370.18 3648847.178 611752412 609069156.6 231701356.4 280676657.1 664551210.6 665390387 2490875.202 2009031.982 1889442.225 1379370.573 1750226.72 1643634.156 1627701.885 1713166.148 1677837.981 1656149.883 1627965.365 1729148.663 1423872.694 1532129.221 1558277.896 1356850.493 1539177.922 1511127.914 1489077.035 1468575.787 1592223.383 1384055.86 1443003.526 1475581.762 1516009.823 1306396.717 1494179.501 1494529.819 1423575.981 1444881.122 1489350.406 1406173.994 1432819.167 1384426.553 1348611.778 1337746.959 1469973.896 1430183.57 1306795.498 1404384.62 1313691.491 1493097.687 625620911.5 589205085.6 291917102 285204874.5 640983799.4 633605786.9 506132.3632 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 594215048.2 596980556.4 300200417.9 6368119.482 C01606;C03590;C06337;C14096;C14100 Phthalate;o-Phthalic acid;12-Benzenedicarboxylic acid;4-Hydroxyphenylglyoxylate;4-Hydroxybenzoylformate;4-Hydroxyphenylglyoxylic acid;2-(4-Hydroxyphenyl)-2-oxoacetate;Terephthalate;Terephthalic acid;14-Benzenedicarboxylic acid;3-Formylsalicylic acid;2-Hydroxyisophthalaldehydic acid;4-Formylsalicylic acid;4-Formyl-2-hydroxybenzoic acid M+H;M+H;M+H;M+H;M+H Multiple InChIKey=XNGIFLGASWRNHJ-UHFFFAOYSA-N;NA;InChIKey=KKEYFWRCBNTPAC-UHFFFAOYSA-N;NA;NA 167.0339 13 2;2;2;2;2 167.0339_248.5 1795552.611 806494.5713 2315021.202 2973051.553 2764864.044 2757132.542 1679012.982 2020582.014 1513716.644 1847633.618 1858711.787 1704081.359 1654164.424 1078944.214 801226.4057 1302052.504 1547495.688 1251173.567 1210145.661 1749178.831 1575268.24 1795022.921 1048235.326 612965.4088 1475051.42 1769837.114 971715.9001 1567785.096 626584.4297 1798073.024 1461894.986 1084698.491 1063240.565 1450294.262 1084905.585 987928.9928 992491.6126 0 961765.7562 1188040.615 1220445.589 808262.196 898039.0967 0 1153393.859 482952.7266 2746624.749 5470341.973 1656803.424 2272592.794 1953713.336 6050965.082 3385374.31 1856970.332 2093553.064 2013636.51 2040870.097 1766350.01 1939421.511 1762926.965 1645674.912 1981977.52 1411279.835 1402717.68 1161709.422 1007387.072 975112.9651 997003.0172 672080.9284 796886.0247 974836.224 670054.1126 869777.2339 1010600.903 766044.7351 818114.7956 784579.5158 1006227.558 765316.6628 873849.1593 915639.5266 920238.6598 1174505.077 856425.6404 796709.4703 931549.6865 1124892.292 918147.7541 606333.4221 837962.562 867851.096 840036.0333 849925.2931 868365.2893 2071969.711 2718040.927 2377861.242 3244101.275 2148984.833 3823338.886 3421686.561 2101745.122 2163004.072 1042755.807 1714656.646 1870866.221 1590517.606 459283.1868 2254777.296 2136167.515 1445783.271 1463257.102 1780788.581 1087632.013 1662461.189 554452.5693 668066.6784 1962933.063 799648.488 1088612.266 870293.6623 740789.6396 1253436.173 897721.6153 1220129.613 1285780.363 1161073.217 552049.5562 913649.3749 757713.8719 1407450.264 569074.4339 1387332.411 1081901.464 938072.106 971349.5535 938809.4791 1273695.428 1004548.814 879958.9485 916173.412 637197.6505 1517122.982 2985169.753 2416983.59 1345346.806 3621745.552 3761586.184 1728354.089 2364887.111 2716694.965 2649012.214 2319713.12 1205020.353 2114996.451 1332033.768 957392.1436 1314748.196 1034706.1 677200.3609 1493551.401 1157957.938 808565.0497 914388.0394 1589544.86 1135714.995 1163508.022 832443.6087 1438969.414 1044709.448 1052625.105 1446412.635 1237767.17 807337.3952 878628.8312 614081.3486 1334597.288 1104996.862 1126683.288 646191.9042 997568.0426 863017.7109 1154788.508 578338.7303 986345.5233 626734.1834 780948.8558 1609079.497 4133468.225 1693212.667 2104577.977 - - - - - 167.0339 248.5 4 167.0559_34.4 3900981.531 5767429.754 6457538.35 2854364.23 2961425.242 4465109.054 1895566.654 0 7083511.147 0 0 0 0 0 1666094.521 0 0 0 0 0 0 3149745.763 387021.9517 0 5969702.415 6392533.703 0 0 0 892410.8131 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2791175.805 2443734.778 2788520.336 4882428.089 6678587.603 5594240.392 3893393.987 3055662.522 2739545.823 0 0 0 0 0 3778411.345 0 0 0 0 0 0 1537788.388 0 0 0 0 0 4999195.05 4479477.966 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3451658.774 5887915.924 4634953.763 2576208.101 5146497.193 4711514.609 5445169.391 2990623.71 2778526.831 6288384.571 0 0 0 0 0 0 0 0 1247668.579 0 0 0 0 0 0 0 0 0 2481257.109 5269172.024 0 0 0 490792.414 0 4822876.004 0 0 0 0 0 0 0 0 1198137.658 0 0 0 3670932.792 4624086.188 2629156.679 2810331.688 5657701.749 4613338.585 3460054.888 2953904.205 1204750.841 4227063.055 0 2500461.383 1025704.092 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5420583 4233627.52 0 0 0 0 3132010.88 0 0 0 0 0 0 0 0 0 0 0 4545149.523 5628025.533 3251123.424 2603486.367 8766553.13 6043600.834 C00502;C00545;C00878;C01685;C05411;C05412;C16353;C16357;C16358 D-Xylonate;L-Arabinonate;D-Arabinonate;D-Arabinonic acid;D-Ribonate;D-Ribonic acid;L-Xylonate;L-Xylonic acid;L-Lyxonate;L-Lyxonic acid;7-Methylxanthine;3-Methylxanthine;1-Methylxanthine M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;InChIKey=QXKAIJAYHKCRRA-JJYYJPOSSA-N;InChIKey=QXKAIJAYHKCRRA-BXXZVTAOSA-N;InChIKey=QXKAIJAYHKCRRA-WCPAMKQWNA-N;NA;InChIKey=PFWLFWPASULGAN-UHFFFAOYSA-N;InChIKey=GMSNIKWWOQHZGF-UHFFFAOYSA-N;NA 167.0559 34.4 3;3;3;3;3;3;3;3;3 167.0574_105.2 1408316.202 1667660.056 0 1209707.596 7857073.78 7698206.139 1366874.258 2099436.498 3160286.441 2363393.083 4961764.771 2490235.473 4781575.194 3419819.516 2354721.214 6219668.142 4162136.688 2148833.898 3336719.07 2088170.077 5066049.124 10382738.51 1965145.609 1700186.904 12076846.12 13923995.46 2243926.024 4158488.689 6313087.565 4548124.464 4919329.417 4173599.835 6869028.759 4490090.171 5863355.9 6349944.652 5883980.988 6568280.484 3097971.224 4120155.357 4332767.924 6985553.512 10075360.26 7959320.657 16636815.02 15758974.61 2489182.563 2464527.416 2061462.177 1853339.972 1991680.408 3838411.608 2513925.365 3094994.821 3803206.286 1987255.087 2569391.426 2926297.427 2982782.089 5986890.684 1517252.584 2529491.118 5886442.498 3823142.603 4617786.775 2727666.707 2446110.681 4314955.531 3592803.364 3348408.61 3249707.943 5393318.931 3158501.942 2991073.972 3630998.545 7683739.168 4069886.027 3016916.997 4674121.296 4972301.714 4030360.188 4848979.754 8751726.969 10280745.93 4762068.952 8432260.735 6396718.01 4632018.926 5623159.467 14918873.58 5277827.245 7393794.11 18400860.88 18873846.77 5318229.199 5106796.489 2931952.134 249369.2148 869444.6114 817073.5081 1518106.876 1599361.738 4752121.593 1281214.043 4364393.423 3340959.087 3181191.61 3762776.463 5013062.142 5183213.177 5772546.785 2359899.923 10759104.68 5416717.971 2165693.579 4244096.379 2938843.138 4366617.061 5728799.541 3665330.843 1516614.453 1232733.263 5391784.141 4229964.488 7185848.646 9821569.902 3926315.81 8282837.305 11463368.53 10658814.3 12769692.4 6138097.04 9535576.692 4943735.275 14914559.47 6144985.117 5162766.867 7410750.082 8965499.176 11062142.87 12773350.75 12477465.26 1077557.711 1025922.759 550211.2939 366665.952 313056.099 185167.3695 946739.4507 1054919.675 5937282.442 688912.0223 1445253.332 1333792.368 6393272.83 8019055.374 4893092.435 7023155.63 3649975.726 4992443.602 11343789.06 11273200.8 8970281.436 7560439.044 4351481.621 8293374.894 3872696.936 1236329.3 1071156.857 10541614.8 10554660.34 7497798.431 1784976.503 7720700.09 11720758.78 12213653.4 10126651.67 4086012.271 11238004.08 8130884.274 9228035.39 6772693.678 6212729.417 5544520.183 9218805.461 8738790.569 7831171.539 369775.5321 397511.7702 811173.7519 651743.7291 C16353;C16357;C16358 7-Methylxanthine;3-Methylxanthine;1-Methylxanthine M+H;M+H;M+H Multiple InChIKey=PFWLFWPASULGAN-UHFFFAOYSA-N;InChIKey=GMSNIKWWOQHZGF-UHFFFAOYSA-N;NA 167.0574 105.2 3;3;3 167.0689_117.7 314473.0934 0 0 379176.492 0 1680790.36 558457.1833 1141374.206 1649826.747 2119165.197 0 2036178.486 0 1535651.251 983308.7697 0 2197055.68 403972.5743 0 355662.6263 542502.175 0 0 951586.4548 0 0 453370.3209 1009037.705 1648582 0 1213838.421 0 431519.4958 0 1160658.359 0 1010764.491 846985.2841 717558.5738 821890.5049 705095.432 444885.5623 1479788.927 1265611.839 2467007.191 953101.6197 0 0 0 0 0 0 0 511567.5547 0 665688.2719 907955.3034 0 0 758493.5279 781587.0389 1182617.778 1679172.26 0 1930928.014 638978.0862 575348.334 1810004.958 510677.3438 768689.7872 848971.6286 0 441826.9936 1382444.391 227448.2621 0 1776513.218 1308247.116 1199655.796 231760.6392 1329103.522 146028.7003 1453796.08 2147627.983 1452272.944 0 2795347.991 0 203498.502 2614915.882 1116270.309 1103688.234 828297.3815 1276377.052 0 0 336155.3602 0 0 0 496944.723 255041.8932 2300931.169 0 0 189702.8674 718376.8323 856993.5355 0 0 233550.1121 501192.3063 0 1906211.105 1312592.915 1168660.77 1592142.725 1337655.246 1426653.21 0 456396.637 367158.7216 1117001.355 0 1058532.218 1953257.408 1417236.541 894763.9247 2748430.543 2276913.568 1450895.585 822242.602 2143715.298 772220.2081 0 921262.354 0 762829.0162 230742.7826 968007.9943 480037.3252 1386418.615 0 0 0 0 0 0 0 0 1541475.811 0 0 0 1282699.515 1850998.831 1120362.223 1773721.199 0 1581188.576 0 2241924.994 0 1823380.089 1579620.175 0 0 469436.5529 0 0 2184731.301 1684329.296 592338.7765 1780054.198 0 2394077.806 0 1576960.662 0 0 1791879.011 1393731.415 0 830872.2308 1339636.919 814211.6605 692895.7723 0 163497.7334 0 0 C01198;C01456;C01744;C02201;C02363;C03080;C05581;C05607;C10712;C11380;C11457;C12206 3-(2-Hydroxyphenyl)propanoate;2-Hydroxyphenylpropanoate;3-(2-Hydroxyphenyl)propionic acid;Melilotate;3-(2-Hydroxyphenyl)propionate;Tropate;Tropic acid;alpha-(Hydroxymethyl)phenylacetic acid;Phloretate;Phloretic acid;3-(4-Hydroxyphenyl)propionic acid;Veratraldehyde;Veratric aldehyde;34-Dimethoxybenzaldehyde;3-Ethoxybenzoate;3-Ethoxybenzoic acid;4-Hydroxyhydratropate;3-Methoxy-4-hydroxyphenylacetaldehyde;(4-Hydroxy-3-methoxyphenyl)acetaldehyde;Homovanillin;Phenyllactate;(R)-Phenyllactate;Paeonol;Apocynin;Acetovanillone;3-(3-Hydroxyphenyl)propanoic acid;Dihydro-3-coumaric acid;3-Hydroxyphenylpropanoate;3-(3-Hydroxyphenyl)propanoate;Caffeyl alcohol M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=CJBDUOMQLFKVQC-UHFFFAOYSA-N;NA;InChIKey=NMHMNPHRMNGLLB-UHFFFAOYSA-N;InChIKey=WJUFSDZVCOTFON-UHFFFAOYSA-N;NA;InChIKey=ZHMMPVANGNPCBW-UHFFFAOYNA-N;InChIKey=GOQGGGANVKPMNH-UHFFFAOYSA-N;InChIKey=VOXXWSYKYCBWHO-QMMMGPOBSA-N;NA;NA;InChIKey=QVWAEZJXDYOKEH-UHFFFAOYSA-N;NA 167.0689 117.7 3;3;3;3;3;3;3;3;3;3;3;3 167.0703_12 778075.9152 0 0 0 322513.2802 288882.587 795427.167 299705.6688 1291090.665 530294.9766 462370.1798 898352.6188 0 586464.3698 787328.1905 307718.3636 0 355529.4558 544049.7192 0 250080.7434 293562.4111 0 278730.1058 287298.8383 270200.2001 243155.1981 816316.9277 639720.3172 366637.7466 234849.1455 410976 0 302924.4559 386007.9905 350168.9649 299845.1576 345800.2343 690646.6585 355791.6563 441675.0324 464848.8616 547023.5622 2793644.461 335740.2663 314801.6127 175046.3337 0 0 296382.5211 421214.6109 537325.8252 608937.1255 692131.7786 0 4504778.062 0 0 974020.619 813434.9452 0 0 821284.1959 518747.1053 829676.4766 527009.7993 474960.6894 520954.7071 406555.8883 494433.4032 381121.4156 318380.6326 365538.6164 442002.4753 504904.4703 745423.5323 522245.9459 457046.8726 0 637053.5798 0 672184.6849 599866.0574 674082.2043 636548.346 218024.9997 681022.0342 290183.9579 0 0 540374.1978 676866.004 452349.3552 600875.7536 663187.6664 281754.6525 503647.1709 190454.8309 138954.3155 209879.0719 268302.5848 443918.7047 0 265201.252 508035.1631 0 0 488804.2302 0 845325.4958 695653.1887 583002.5782 577707.1254 466451.1999 750962.5146 909149.7674 519752.2979 418346.1816 0 577096.549 260693.863 266269.6371 494777.0026 0 404652.4601 491298.9417 0 588834.9427 487298.3064 0 0 456155.4475 468305.6714 0 401274.2667 310190.6001 0 4102309.28 427135.0215 435185.2369 385682.5671 533074.2352 490232.5341 386499.3058 576742.0685 269100.4882 273269.8295 253163.4413 210755.3335 262484.9156 272173.8835 239384.409 243425.4629 250628.8189 245401.1924 281007.6592 287113.6934 223798.5188 278249.8235 254363.2555 223493.1053 266824.3323 260547.1908 248773.9822 267585.1145 267099.6515 230677.0291 253056.9937 252315.9877 270689.2919 282441.0046 270473.8171 259708.3355 294285.7515 532734.5834 292630.0526 283279 282556.5664 287090.6498 4784132.171 258878.0786 277105.5547 292193.0843 286878.4425 267622.9473 288230.2755 247058.6108 257879.6378 284564.2818 268129.3903 273047.4761 C01198;C01456;C01744;C02201;C02363;C03080;C05581;C05607;C10712;C11380;C11457;C12206 3-(2-Hydroxyphenyl)propanoate;2-Hydroxyphenylpropanoate;3-(2-Hydroxyphenyl)propionic acid;Melilotate;3-(2-Hydroxyphenyl)propionate;Tropate;Tropic acid;alpha-(Hydroxymethyl)phenylacetic acid;Phloretate;Phloretic acid;3-(4-Hydroxyphenyl)propionic acid;Veratraldehyde;Veratric aldehyde;34-Dimethoxybenzaldehyde;3-Ethoxybenzoate;3-Ethoxybenzoic acid;4-Hydroxyhydratropate;3-Methoxy-4-hydroxyphenylacetaldehyde;(4-Hydroxy-3-methoxyphenyl)acetaldehyde;Homovanillin;Phenyllactate;(R)-Phenyllactate;Paeonol;Apocynin;Acetovanillone;3-(3-Hydroxyphenyl)propanoic acid;Dihydro-3-coumaric acid;3-Hydroxyphenylpropanoate;3-(3-Hydroxyphenyl)propanoate;Caffeyl alcohol M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=CJBDUOMQLFKVQC-UHFFFAOYSA-N;NA;InChIKey=NMHMNPHRMNGLLB-UHFFFAOYSA-N;InChIKey=WJUFSDZVCOTFON-UHFFFAOYSA-N;NA;InChIKey=ZHMMPVANGNPCBW-UHFFFAOYNA-N;InChIKey=GOQGGGANVKPMNH-UHFFFAOYSA-N;InChIKey=VOXXWSYKYCBWHO-QMMMGPOBSA-N;NA;NA;InChIKey=QVWAEZJXDYOKEH-UHFFFAOYSA-N;NA 167.0703 12 3;3;3;3;3;3;3;3;3;3;3;3 167.0703_265.1 1045360.916 0 0 274457.2179 465803.6197 671396.7982 1087092.889 953731.4262 1521115.074 1188624.713 904373.3664 1307985.444 832711.699 1786446.594 1443225.304 911605.0575 1118536.683 826882.9264 939035.4852 989389.2388 1226759.096 1165647.113 632444.0186 993166.4282 719378.9124 764998.2685 606127.8668 1475183.886 0 1168641.76 1066508.966 862910.4647 1367780.526 1095644.935 1007138.378 1106278.004 948905.584 1090336.048 954582.3875 941708.7603 1126151.915 1236275.587 1178750.667 1445036.434 574028.0068 716227.6911 1457180.807 707415.7842 0 1184024.272 1249207.589 1701987.686 635565.7205 784050.5548 1528946.569 806134.0105 1492464.655 1440868.595 1067808.946 1162069.48 1220148.752 1322752.697 1053171.214 733940.8496 1512782.767 603237.4607 1197530.294 1086572.104 1448154.311 1066017.508 1139313.825 954761.6216 616916.4551 1171692.959 791380.088 1475066.902 1235296.541 1181069.943 1000859.793 978970.317 1099648.483 1148649.453 571091.0362 1338482.097 659760.3023 522242.6894 916950.0794 461617.3967 865537.6597 1230978.776 1261723.691 613046.3855 862482.5661 1215855.275 1194670.82 799147.798 1329436.617 1101770.459 399040.77 891581.0724 1273254.677 1175007.106 1244675.848 602281.3939 964940.4376 658935.3743 1215153.831 1334878.305 627836.2795 1672817.451 1512383.556 1145708.2 1301959.66 913731.6793 1031560.255 750919.9099 906135.2852 546440.8556 1094575.322 1159400.883 1091163.861 1213810.637 987588.7898 651600.9679 1005613.793 955395.2172 1186692.569 552894.059 807970.4629 865225.8597 1418226.927 1386207.909 697126.2481 918602.3397 1357828.302 676094.4754 1099914.999 1573783.292 643947.1176 1274262.034 1102656.971 782824.3281 1283759.791 1226475.041 932571.0615 523545.7631 1087022.963 401448.6389 451603.1788 1044696.824 1196264.306 803497.7613 1193714.094 506577.5186 981977.5624 839374.3941 1188237.269 670817.0527 924342.699 1089699.884 816778.3913 1150425.337 908867.016 725719.2799 576294.1179 870001.906 1641860.449 861312.2537 1773208.101 1689954.471 1289120.64 454057.986 499332.7255 1391769.744 780194.7948 1019249.489 876028.426 857180.0384 1586964.743 1222001.583 903972.3086 1368611.748 1019333.34 861789.2771 1787307.124 1632674.767 997105.1674 1643518.85 1204420.288 1077927.095 479857.8719 C01198;C01456;C01744;C02201;C02363;C03080;C05581;C05607;C10712;C11380;C11457;C12206 3-(2-Hydroxyphenyl)propanoate;2-Hydroxyphenylpropanoate;3-(2-Hydroxyphenyl)propionic acid;Melilotate;3-(2-Hydroxyphenyl)propionate;Tropate;Tropic acid;alpha-(Hydroxymethyl)phenylacetic acid;Phloretate;Phloretic acid;3-(4-Hydroxyphenyl)propionic acid;Veratraldehyde;Veratric aldehyde;34-Dimethoxybenzaldehyde;3-Ethoxybenzoate;3-Ethoxybenzoic acid;4-Hydroxyhydratropate;3-Methoxy-4-hydroxyphenylacetaldehyde;(4-Hydroxy-3-methoxyphenyl)acetaldehyde;Homovanillin;Phenyllactate;(R)-Phenyllactate;Paeonol;Apocynin;Acetovanillone;3-(3-Hydroxyphenyl)propanoic acid;Dihydro-3-coumaric acid;3-Hydroxyphenylpropanoate;3-(3-Hydroxyphenyl)propanoate;Caffeyl alcohol M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=CJBDUOMQLFKVQC-UHFFFAOYSA-N;NA;InChIKey=NMHMNPHRMNGLLB-UHFFFAOYSA-N;InChIKey=WJUFSDZVCOTFON-UHFFFAOYSA-N;NA;InChIKey=ZHMMPVANGNPCBW-UHFFFAOYNA-N;InChIKey=GOQGGGANVKPMNH-UHFFFAOYSA-N;InChIKey=VOXXWSYKYCBWHO-QMMMGPOBSA-N;NA;NA;InChIKey=QVWAEZJXDYOKEH-UHFFFAOYSA-N;NA 167.0703 265.1 3;3;3;3;3;3;3;3;3;3;3;3 167.0749_43.2 0 0 0 0 566779.5826 644357.612 0 889734.907 5451804.392 1585523.283 3128402.761 3365283.348 8326230.695 2709863.388 1979152.926 1673416.776 4190231.415 18608443.19 4404471.291 1160744.11 3361508.507 551635.8855 0 4278063.67 238552.2756 100998.8169 2318204.798 5002734.843 2616108.493 0 1614829.721 2207501.159 4415347.954 5269607.258 1766277.888 1562281.27 6158206.883 12992638.69 1315195.242 382631.0468 0 4036247.111 653042.719 0 0 172969.8806 0 0 0 0 0 0 0 430156.4468 1428953.152 387178.3867 3664142.926 883156.9361 736342.9141 2620785.551 195215.0996 4369523.222 8395522.42 11941120.79 335557.9374 2729110.102 2260729.554 0 6406408.404 743995.9458 993799.3875 6160264.861 0 2407530.64 1980427.824 11805103.29 5926854.637 999596.3391 1385762.939 11933770.47 2420324.501 0 395557.9131 1725469.581 293828.4753 1164601.447 433653.8668 414382.6118 376960.8908 6015222.058 6167369.917 6463643.147 0 600594.7413 0 0 0 0 0 0 0 0 3262713.031 13260258.59 6540483.684 723587.0519 793196.718 18769.25795 582176.9727 1481368.243 6917264.11 4003451.208 0 276537.8063 10209821.87 1211894.072 0 0 1080915.167 1363134.318 0 0 2064559.599 0 1697345.678 9868144.522 0 3473822.752 5301432.631 3087903.395 954082.1652 4731833.881 6654262.18 2406321.656 5574309.339 0 4443766.556 0 0 0 0 0 0 0 0 0 0 0 1247600.471 1297703.167 1960439.682 1763312.309 1560599.968 6975021.067 3240069.539 1545340.961 0 0 2126145.497 2610799.962 2060713.59 1440557.261 0 1061478.491 0 2421878.41 2344531.152 1167882.969 1324522.283 1972032.531 0 1316320.849 1700285.074 1493668.791 2360112.661 3625783.98 1723430.775 0 4321363.526 24648926.04 1908157.273 1519727.134 2043061.219 5836923.402 1742851.253 1281790.043 1722667.808 0 0 0 0 C20319 Hydronitroxide radical M+H-H2O Unique NA 167.0749 43.2 4 167.083_45.7 8765872.826 13366239.33 6469377.44 6300831.232 1496602.176 1223938.06 1732487.342 1445945.84 1004706.708 4218390.444 3219537.787 4122204.19 7208641.781 5017506.571 2399002.333 7236223.065 6570323.826 1261697.15 1344146.265 2788029.445 4049451.674 1241811.348 2828076.791 2178669.274 1039204.999 0 3052518.772 3273207.037 4434376.512 1812914.762 2493511.968 6718552.731 4865384.337 3288229.817 2498050.176 7597041.742 9439946.22 4158201.498 1278717.565 1463898.59 355811.4212 3130570.242 2474769.029 1389818.645 1409053.553 881190.8515 6233308.023 5605239.104 9808874.787 9187149.085 6493269.84 6065724.161 1563270.466 1544137.188 2996442.369 2704008.103 3694563.689 5441906.286 1886261.555 8421381.044 1667844.274 1945836.661 3373887.84 1147509.306 1944132.05 1296039.867 2654144.314 3708691.551 2198119.183 3513905.677 1969034.754 2197579.625 1137579.155 1494376.561 3072902.595 2207698.151 1223302.518 1848477.628 2681289.375 5345738.052 3513119.547 2169850.043 3425818.484 14904380.25 2641760.951 11090879.37 3740809.755 4074530.724 1650357.228 4518283.448 1455525.666 7213022.069 0 1346617.989 5698853.374 5245465.115 7502008.676 6599675.468 4818388.148 4586237.359 1427091.619 936254.3785 3852621.868 1869039.748 9465095.415 1645533.485 1880552.249 1172608.633 2169622.54 1494356.89 16228472.95 1819711.607 2429222.58 3477609.103 2671620.168 4363727.797 2543591.656 3453165.182 4538534.012 1920039.315 1148274.47 1017370.37 4783588.306 5600841.677 7860871.639 9000983.532 1940237.58 1592537.027 8550313.792 7146513.544 1616840.103 2740255.19 4596751.572 3644746.556 5998420.111 2579533.485 3988566.89 3353418.62 1797504.396 1618478.22 1501294.146 1849737.308 4128455.575 4317022.737 6439820.404 7297072.304 5791735.909 5025066.309 1242607.882 1536575.099 2148065.506 2172931.182 2017256.052 2620652.033 2193913.401 2322995.376 1914036.123 2038595.871 3454492.401 8705316.74 1849735.149 3348201.052 3132445.082 832488.1567 8890208.062 2946543.901 3593730.365 1284825.13 1110667.352 4344154.395 3420122.302 2724316.022 2602385.709 2532505.616 3230752.502 10455602.47 2200998.315 2611237.183 2332788.577 5052607.071 3135231.01 14722255.95 2347672.222 1511186.51 3076452.092 1839651.442 1641170.613 5576184.505 5416089.171 7783686.864 7101755.063 C00650;C02775;C03574;C03742;C05578;C06658;C08271;C09957;C11130 4-Hydroxymandelonitrile;23-Dihydroxyindole;Dihydroxyindole;2-Formylaminobenzaldehyde;(S)-4-Hydroxymandelonitrile;56-Dihydroxyindole;DHI;Proclavaminic acid;Proclavaminate;Coprine;N(5)-(1-Hydroxycyclopropyl)-L-glutamine;Gentianadine;3-Hydroxyindolin-2-one;13-Dihydro-3-hydroxy-2H-indol-2-one;Dioxindole M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+H-2H2O;M+H-2H2O;M+NH4;M+NH4 Multiple NA;NA;NA;InChIKey=HOOOPXDSCKBLFG-SVGMAFHSNA-N;InChIKey=SGNZYJXNUURYCH-UHFFFAOYSA-N;NA;InChIKey=OEEZRBUCLFMTLD-UHFFFAOYSA-N;NA;NA 167.083 45.7 4;4;4;4;4;4;4;4;4 167.0865_47.4 13069325.46 0 7844796.781 9843330.263 12684782.65 12036628 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11261474.45 9848579.024 0 0 0 0 0 0 0 0 0 3143212.46 0 0 0 0 0 0 0 0 10161714.06 9958652.29 9320785.684 8872769.196 6552714.011 5766482.5 8506574.741 9843872.569 14649445.96 15418460.82 0 0 0 0 0 0 0 0 0 0 0 4749167.887 3327783.785 0 5039436.922 0 0 4586987.525 13960635.01 14722714.1 0 0 3827730.053 0 0 0 0 0 0 0 0 0 5238816.8 0 5114514.433 0 0 0 14555890.56 14142877.25 8261029.743 6734457.441 6009178.76 3672587.83 7724021.185 5385669.145 14178581.94 14127938.43 3336065.557 2776204.665 0 0 0 0 0 5499442.804 0 0 0 0 0 0 0 0 0 0 14292451.6 14363013.84 0 0 4725309.983 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14177972.23 13136968 6905832.44 6528461.634 0 3211869.662 8156686.738 7540049.442 13816364.79 13289673.73 0 0 0 0 0 0 0 0 0 3901094.937 0 0 0 0 0 0 0 13377282.31 13167756.23 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2474766.875 0 12433638.39 13034999.46 7178113.973 5785799.802 2969042.786 14555939.73 C07715;C08457 Fluorene;Diphenylenemethane;22-Methylenebiphenyl;1-Phenyl-5-heptene-13-diyne;Benzene 5-heptene-13-diynyl- M+H;M+H Multiple NA;NA 167.0865 47.4 3;3 167.0896_45.8 247578383 354669122.2 197885433.7 193914071.2 38400030.2 34191716.57 26244321.41 28061882.1 36046007.43 130185358.9 103094176.9 122130510.8 211168459.7 144502189.7 77449649.46 174871429.7 189642270.4 32279841.39 48422903.92 68398826.24 116280268.2 41333197.91 83487562.81 68107968.13 29755848.4 32034610.47 103076689.8 99254762.67 127594675.6 44108092.43 75814144.76 195298228.2 136683966.9 95577565.56 85686654.26 227894100.1 188569191.2 121786376 38008282.74 46025821.46 13614964 91683326.5 77336010.4 45536502.03 28472528.67 27530789.42 173342590.7 167306481.2 296308978.3 264244761.3 191770851.8 184748000.5 48263332.69 47921513.29 92689135.14 82882663.25 109269465.4 150949756.7 61235025.19 240243974.6 59774765.22 68594401.39 47356811.99 50941811.22 63383929.87 44900776.21 61521557.11 119176118 79578243.19 88307879.95 66018705.07 50298978.2 43328950.56 42609461.93 94555177.11 74138655.17 50304418.2 69431781.77 71433671.97 151091404.7 94684282.04 70070088.89 74378626.03 412056722.4 82072016.73 321062209.4 78394277.49 98344972.49 50242703.71 97931030.15 55882097.5 210739150.6 53220787.6 51478111.82 157423226.2 158701551.5 222059528.4 183747629.9 140577624 140686398.6 35748219.65 35515947.68 112393119.5 44631552.02 261274523.8 52733548.85 54948189.56 42312858.6 68072727 63944692.02 451099979 47830576.46 77651346.77 94390823.7 82444144.64 128440078.6 72135958.53 106414755.4 128171221.8 60004913.8 34051010.89 34743410.32 132373643.6 120313808.6 215497805.4 258026023.5 59159165.03 53934639.29 245314569.2 199477428.4 49429803.05 83808833.19 139302879.2 74136518.56 154840067.5 70581167.93 115497858.4 99998856.32 57529486.75 48790249.38 41723816.87 42120718.84 126923623.2 126232476.5 179981231.6 244009311 180519906.1 179826997.7 30963565.25 31580503.66 46768166.95 62249698.74 52861488.27 62119024.13 63131300.9 69401713.74 38890850.41 81208194.44 119896231 280360152 47781640.11 86124996.03 54964546.45 45693761.28 71297447.79 86647515.97 113592581.5 31942844.62 31277042.01 141610607.8 115810741.2 90804660.35 82622853.48 76598566.41 104891629.9 328611345.8 64150618.25 79301943.41 55192373.53 164549178.4 91332044.91 292758662.1 74659314.24 43309844.22 69494923.75 41964900.22 42410128.97 178172065.8 176818286 250339381.8 234441974.5 C02057 Phenylalanine;alpha-Amino-beta-phenylpropionic acid M_[+2] Unique NA 167.0896 45.8 1 167.0928_41.2 0 0 0 0 1814700.703 2181745.736 0 1138948.045 2133027.491 1346861.376 0 5152641.05 0 0 0 0 0 0 0 0 3587597.076 1541713.904 0 1694710.76 1988063.014 1883852.688 0 1820851.268 0 0 1483988.103 0 20428859.4 0 3993131.103 0 0 27544401.99 1657684.15 1521928.957 1368209.444 0 1164216.763 1255917.215 1655993.585 1776167.679 0 0 0 10725704.84 0 0 4591496.726 3369377.402 1873987.831 0 0 169041.7678 0 0 0 1760824.226 0 6107481.231 0 859307.4199 7986877.933 0 20506532.3 4186223.981 14057193.39 758919.651 3828299.974 4300537.321 0 5868872.213 0 5291016.4 1494111.813 3632085.203 3341979.117 0 11741110.57 6148445.046 0 0 2638024.428 0 0 0 0 4369620.25 6716892.64 5911762.733 0 0 0 0 0 0 881659.3516 752310.4033 583629.666 21987085.67 0 927085.1355 0 1983016.113 1579678.55 29605541.84 3967404.196 0 0 0 0 378681.8461 0 1607604.151 0 0 719321.0567 825330.5254 0 781332.403 0 2324291.287 0 1730328.354 9966078.607 40976990.51 0 0 2017934.704 0 0 792595.3556 1917444.207 0 0 0 1141056.756 1499990.451 0 0 0 0 0 0 668917.6128 683020.9171 235474.7826 157034.5127 0 0 0 442493.4032 0 0 0 0 0 0 0 0 0 1527636.616 0 963256.9703 979684.3428 0 14912398.98 0 2766665.106 7856129.138 3831878.559 0 0 0 0 0 1609207.301 0 3793704.179 39590949.64 0 1070365.01 998752.0516 0 0 0 0 C19872 N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine;2-Methyl-4-amino-5-(formylaminomethyl)pyrimidine;FAMP M+H Unique NA 167.0928 41.2 3 167.1067_109.6 1404788.306 694321.6706 896661.7153 674983.9231 746113.9181 631263.4799 658402.113 711910.2737 724791.3099 555873.1313 870435.8141 336646.5631 1101792.9 466424.0098 1027732.363 812216.4254 594507.5097 821637.4732 419544.0672 999853.9131 777363.6459 663389.8922 526188.0864 573923.5918 755852.3521 980248.6262 1045304.914 877969.7234 1168696.336 820337.5134 982192.0887 1000649.772 883944.3006 901862.9628 592465.7617 965365.8321 1024464.721 622343.7165 816038.8593 431429.8569 828881.0319 618239.9438 1113146.99 1018606.453 392630.4489 406483.3572 1129552.224 1136149.464 1008380.253 574109.5936 816972.6769 1028424.863 653851.4822 906584.5931 1230065.89 1400606.747 1270395.567 1152437.215 1165660.691 882534.1566 1358814.41 883213.8102 946599.529 1802097.686 1156589.056 395717.9354 937440.9301 882219.4155 820980.3583 733776.9977 883612.1701 874971.6732 653062.1209 972257.2858 665542.2253 705025.5129 0 1004856.74 852527.3865 678701.3143 830734.3229 772733.9887 560477.7239 561594.871 734386.4115 614279.3915 553532.3472 654322.0888 671818.8189 737351.5338 687918.1119 682937.1078 561152.3603 216860.0189 927475.5772 873795.1569 1022116.662 1030303.076 1413410.965 664394.6557 939550.619 913317.748 653963.3631 719581.2918 706779.847 832048.8611 770061.0477 837855.7762 746830.0027 1122364.786 823341.6617 543348.9295 863995.1442 891103.8123 945650.7357 799085.0457 869385.3153 622816.2977 868301.7809 708193.815 551251.8342 881221.6909 545201.8537 601641.8949 586099.2478 678234.7873 588283.6633 464606.7382 659290.4937 1154726.333 1124425.448 752845.5013 625306.1844 769362.1024 1010768.995 696646.8331 711470.6498 512757.8048 819671.776 945016.5233 802284.0319 784443.158 1213894.249 1063348.548 1048629.235 1001257.104 1042270.512 620429.1944 569791.1603 816216.9691 602965.0381 857721.9692 768144.3788 841517.2861 840498.7234 833151.7962 690843.4515 1309891.726 761693.0321 618956.1026 624291.8485 665668.4753 845072.9899 1659810.316 315743.82 655301.2384 469427.8563 824356.7107 807259.4796 765549.2844 938766.6116 722384.5291 632615.2212 662368.1703 1228268.561 484730.2201 651070.3113 697471.0166 653535.6847 525653.6657 820477.2097 618802.459 737244.1568 905376.0828 876188.1783 796038.7794 822191.2119 1001557.99 763830.2282 722698.2181 1082924.744 C03037;C09777;C09791;C09792;C09841;C09887;C09896;C11924;C11940;C14351;C14515;C17622;C17690;C17824;C18343;C18352;C20320 ()-Bornane-25-dione;25-Diketocamphane;Dolichodial;Iridial;Nepetalactone cis-trans-form;Nepetalactone trans-cis-form;Carvone oxide;Piquerol A;Rotundifolone;Lippione;Perillic acid;Myrtenic acid;66-Dimethylbicyclo311hept-2-ene-2-carboxylic acid;4-Butoxyphenol;Camphorquinone;(6E)-8-Oxogeranial;10-Oxogeranial;8-Oxogeranial;4-(4-Hydroxyphenyl)-2-butanol;4-HPB;Rhododendrol;Betuligenol;(-)-Asarinol A;4-n-Butylresorcinol;Rucinol (TN);Oxocamphor;10-Oxocamphor;beta-Oxocamphor;Bornane-26-dione;6-Oxocamphor M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;NA;NA;InChIKey=CDSMSBUVCWHORP-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA 167.1067 109.6 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 167.1067_13.9 1445166.677 1727739.739 457449.7664 844726.4464 355287.2189 750626.7903 444460.149 388360.5962 295281.5879 403836.4648 26278748.95 2238451.316 285680.2838 397794.8064 474343.013 530951.1001 309329.435 300343.4772 251213.7355 18982853.83 264625.1377 488880.3679 290347.3267 302874.3747 776912.0498 609722.3898 326245.4757 451406.13 352279.3409 344141.6623 435774.8471 364012.8344 472359.7388 225955.9997 231855.1479 629832.994 283151.0817 515414.7612 290804.0562 241615.1629 329380.3225 298801.7678 303060.3067 440460.4455 964515.7015 358119.3375 0 517226.1378 2171232.486 7500692.153 2361917.96 2040668.346 4366034.279 2729538.948 1123546.639 2419367.391 3211111.97 1872858.599 0 1192969.799 2012467.193 766507.2269 471577.1504 5173626.147 2377983.902 1402489.008 817882.5317 400058.7382 469891.1192 1764368.863 876110.2843 474562.0574 1974164.899 1560591.789 1018577.409 644240.3805 2102305.272 1392104.019 3135616.691 686675.0061 2418550.954 1222656.384 704714.8373 537526.9457 529433.7956 77099.02073 351037.4578 1040115.679 0 392615.5275 544682.2974 1318585.639 0 2717807.942 6223720.647 894537.2708 5036296.352 5300508.053 2614330.669 749453.8305 1650814.787 1993197.315 1148229.695 728491.4882 265264.6854 1259995.018 630605.542 919621.0517 1352555.94 2328557.064 8234159.83 1352273.879 899292.8975 2014651.917 624418.1657 796982.0071 737962.9887 641699.3425 2047408.721 0 1644074.068 1269216.796 919609.374 2569235.942 624787.3602 0 1230452.273 1634627.719 1971347.469 1026892.263 1250579.212 689486.2248 522197.1037 0 3370788.625 440555.7153 0 1116476.274 1438034.796 390106.3209 5102340.439 3684246.427 1288550.551 1848124.54 7919348.315 1256850.337 413573.9761 485623.2117 842457.5014 531014.5155 337092.2943 408061.96 346028.9266 324935.4659 237230.3459 888989.3155 378625.0712 22982528.59 805147.7365 334669.7225 306943.9847 319371.7663 552268.8124 325996.5223 454128.6218 239265.6764 397435.5829 599312.834 718903.2564 372487.0666 440618.7633 488909.3622 455997.7163 2467566.923 420238.8447 276560.7848 301735.3205 438782.8389 277185.6163 270909.9173 306294.6614 990034.2009 428532.9035 475549.9261 20665522.88 672572.7769 696911.8898 333064.4457 0 2386379.335 2851774.615 C03037;C09777;C09791;C09792;C09841;C09887;C09896;C11924;C11940;C14351;C14515;C17622;C17690;C17824;C18343;C18352;C20320 ()-Bornane-25-dione;25-Diketocamphane;Dolichodial;Iridial;Nepetalactone cis-trans-form;Nepetalactone trans-cis-form;Carvone oxide;Piquerol A;Rotundifolone;Lippione;Perillic acid;Myrtenic acid;66-Dimethylbicyclo311hept-2-ene-2-carboxylic acid;4-Butoxyphenol;Camphorquinone;(6E)-8-Oxogeranial;10-Oxogeranial;8-Oxogeranial;4-(4-Hydroxyphenyl)-2-butanol;4-HPB;Rhododendrol;Betuligenol;(-)-Asarinol A;4-n-Butylresorcinol;Rucinol (TN);Oxocamphor;10-Oxocamphor;beta-Oxocamphor;Bornane-26-dione;6-Oxocamphor M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;NA;NA;InChIKey=CDSMSBUVCWHORP-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA 167.1067 13.9 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 167.1179_34.9 996424.8149 0 0 0 515338.6389 492687.7758 710802.7037 1339689.409 5860252.372 2001243.44 3002838.467 4521324.292 3777678.463 1269818.254 2568246.965 2817709.211 0 2085081.352 2072192.523 0 1959203.29 0 0 1917248.67 0 0 4283224.916 1130380.088 2083588.123 0 3398067.505 1612809.584 4555034.964 2250039.661 0 0 742388.7043 1373363.954 676994.6136 474284.8663 875476.632 1679621.409 1107994.307 1210753.869 0 1420026.755 3159418.512 0 0 1613876.503 0 2733304.883 0 1623660.638 1223445.508 1375591.559 2074337.693 3054301.031 0 2673093.158 0 2691874.173 0 0 1033855.148 1354536.761 2347166.853 0 4540381.789 1808655.148 1267179.891 2235474.186 0 959382.2318 2023057.857 3514692.171 1535151.548 1121098.59 1212489.839 1975435.019 2450510.716 1990358.082 1351361.987 1708763.499 2012699.681 9121166.022 1198006.235 3089317.201 1633029.379 1567330.011 1386175.212 1060058.684 1419507.581 0 0 0 949308.0875 579671.0867 0 0 1174467.601 783464.0047 956433.6406 3097960.016 5265818.362 1046542.58 1997519.124 1361636.859 0 2315645.489 1636761.864 914375.8423 1118660.712 993704.1858 3875186.269 951180.9196 926238.1166 1819621.964 841382.0518 881927.6564 0 0 1898885.176 0 2993126.705 7331186.289 1583921.16 3462028.058 2005167.704 3766145.114 2764622.102 3410631.952 4079327.325 1311245.29 2609852.988 1083200.149 2135754.962 1740656.848 0 1689692.182 0 0 1777737.696 0 599654.492 312640.0583 0 3196470.88 0 0 3147015.105 2799800.273 2386832.929 2945706.539 1750344.093 1151532.829 0 0 1009372.327 4498654.616 1015690.204 2441416.681 0 0 0 2616823.709 3668067.585 0 423729.0638 830840.8941 1691922.484 0 1360601.617 2768204.656 1031880.222 0 1654425.035 3928468.145 1789904.433 2547891.266 1877657.245 2603379.7 1983608.523 1672065.795 1763199.788 1119973.779 784550.1518 0 2947303.005 0 843145.1127 C00557;C07052;C07330 Cyclopentanone;Ipratropium;3-Methyl-2-butenal;3-Methylbut-2-enal;33-Dimethyl-acrylaldehyde;Senecialdehyde;Prenal M+2ACN+H;M+2H;M+2ACN+H Multiple InChIKey=BGTOWKSIORTVQH-UHFFFAOYSA-N;InChIKey=LHLMOSXCXGLMMN-VVQPYUEFSA-M;InChIKey=SEPQTYODOKLVSB-UHFFFAOYSA-N 167.1179 34.9 4;4;4 167.1431_14.4 609178.7082 3357364.338 0 137045.9601 240289.4312 152531.7799 226863.8869 168955.3293 104149.6753 135438.81 0 1514304.504 150735.6328 543431.1437 918452.43 0 0 173403.7044 746060.9255 0 273512.3105 338202.9924 362381.6867 933873.2014 154202.5028 252159.4706 218737.2653 216737.7345 753292.9781 239797.8179 231763.2969 529372.5765 235995.7458 196701.6018 152001.1867 0 101977.7478 191830.8425 258196.3052 165361.0678 246557.9315 161225.7611 155613.647 649715.5346 253703.4168 254319.7164 172591.6448 178103.5426 3679170.879 3669104.255 648957.525 188114.5533 229782.6737 161968.9439 214380.9508 288569.3729 256686.3321 234392.1946 121944.7902 429124.5674 337886.2908 351995.9983 455549.6554 1872330.723 310685.2439 167426.0636 323574.9923 389732.2601 266917.4944 165523.0274 313491.6912 315181.474 275779.587 146212.7706 551037.588 337070.3469 425216.45 277311.0958 406259.3941 374353.4454 2196025.972 307369.8208 373984.4171 271799.8298 224050.6571 263245.7467 310183.3488 243460.0433 302179.6843 184756.438 287179.894 445522.375 356547.6243 381395.8038 299879.5054 285414.7228 3388398.714 2556841.683 296672.593 330333.1666 201026.2758 214949.8439 262431.6803 336886.7952 492315.7904 375986.6004 0 261263.3904 363570.8175 529363.8569 284910.9855 227604.0346 251639.385 254068.6791 383298.6887 333508.8935 360679.7795 279666.1644 247585.081 332835.3837 237098.027 172325.0731 405847.7198 0 261041.4244 3874856.033 223378.765 1754921.318 0 0 349048.6417 331802.8918 252601.6942 287971.4667 0 306838.2683 0 408408.0925 323211.6828 224160.3653 295210.7843 382309.1286 314705.4237 295841.6669 1498683.09 4600950.78 516803.0808 321888.2602 333682.6755 172650.9339 180627.001 360979.0044 337223.615 297052.2277 283930.4575 425745.3971 302223.7957 340358.6738 328849.9099 472909.4151 147499.9743 465409.1493 0 266486.6833 206018.1351 447669.7757 190440.332 290257.9896 118873.4482 281383.7552 506836.834 276602.4352 367169.8218 316423.6509 235332.7825 256106.8816 392603.8747 338383.8426 216855.5474 358712.553 301725.5402 0 289219.4126 1215345.914 1016263.426 157881.7657 471574.6702 328548.9101 240500.6555 2494688.094 376652.5931 C06178;C15373;C16527 1-Methylpyrrolinium;1-Methyl-delta(1)-pyrrolinium;5alpha-Androstan-17beta-ol propionate;7101316-Docosatetraenoic acid;(7Z10Z13Z16Z)-Docosa-7101316-tetraenoic acid;Adrenic acid M+2ACN+H;M+2H;M+2H Multiple NA;NA;InChIKey=TWSWSIQAPQLDBP-DOFZRALJSA-N 167.1431 14.4 4;4;4 167.1431_255 1432879.034 968345.7085 0 1123957.448 938773.4142 341789.8886 1065924.983 1148503.133 649189.2044 841119.6636 525347.8606 771965.9625 0 691449.1099 622071.9805 0 0 1065492.916 473700.269 0 602259.753 652346.2516 657772.1789 651775.7964 763405.1723 516173.567 511984.6824 432740.7901 1021145.171 1003437.685 526354.4764 719932.2572 957054.392 726679.475 673180.5448 0 945345.9302 1324269.241 764495.6398 584474.4903 700783.1838 662084.9262 846477.9814 877629.3274 728892.6301 668813.393 936229.3423 369228.5217 612645.4717 885307.2307 770046.6957 850591.155 1060275.888 679874.0234 1179208.485 1101713.431 1000892.326 556415.8344 663598.8667 746095.8581 831954.0397 1187589.864 497275.6168 1178162.41 1225775.114 943941.901 1141887.107 1048595.676 485610.918 982386.9207 1033822.56 797947.0078 599907.2021 1243681.588 991017.4229 695160.2906 835222.7592 666718.8421 699188.8519 327938.5504 668603.2378 652038.1975 789123.6554 353367.095 508401.6127 295750.0593 364083.3602 992805.3936 456743.3132 534488.8592 311885.141 466291.5268 586284.8002 642230.5183 952977.1148 661361.9262 610600.0455 738281.9353 548934.616 865155.9836 396967.575 949867.43 740214.3828 743872.9797 614033.5532 846414.167 510247.7841 1053995.588 875317.2889 965065.9459 820154.8293 1085200.105 779306.8104 910630.0585 390517.5735 707622.1928 475933.1505 1176407.26 723141.6852 648952.4626 959695.1997 563527.003 764624.2452 0 436018.0018 712842.848 635788.9254 807213.6492 0 0 450600.0946 521802.9386 947686.4779 879418.9528 719427.0872 956743.204 0 471183.9746 754848.7706 426102.5246 562798.166 648324.5098 762385.8509 1141318.494 1083000.829 532106.73 1044105.295 915960.2958 932708.0107 1046547.127 1111081.527 578459.49 947826.1614 712947.6766 1030689.845 526369.6583 554490.9544 532487.0378 1215882.391 422611.8989 462570.7334 419128.3339 0 1064361.716 528518.489 613535.1171 607562.4099 519633.3643 592134.5735 976057.6187 693153.8423 740562.048 543866.7899 796110.9897 953382.2211 757860.5693 445052.8038 589494.8166 1132205.982 574338.7266 776127.6871 0 978736.2292 419388.4243 885260.0373 824120.5246 709158.3113 748389.8985 837315.6524 915115.5736 768452.5081 C06178;C15373;C16527 1-Methylpyrrolinium;1-Methyl-delta(1)-pyrrolinium;5alpha-Androstan-17beta-ol propionate;7101316-Docosatetraenoic acid;(7Z10Z13Z16Z)-Docosa-7101316-tetraenoic acid;Adrenic acid M+2ACN+H;M+2H;M+2H Multiple NA;NA;InChIKey=TWSWSIQAPQLDBP-DOFZRALJSA-N 167.1431 255 4;4;4 167.1543_10.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 550772.7546 0 0 0 0 0 0 457215.6271 1064005.147 799788.6079 318755.304 612449.5253 414346.112 276313.4728 0 401631.7716 0 333336.5854 337112.6036 0 301715.6947 0 305175.8114 344853.9394 339477.9224 302475.9572 296798.9423 318254.0738 332649.3477 449103.3057 336938.5681 258062.8407 339735.2271 379573.1753 574676.4326 612093.0953 289082.715 394335.1812 323829.4291 299237.1225 263240.0048 0 274919.7921 289687.0412 261030.4859 0 267331.4404 257006.4351 259395.5818 0 0 0 261047.1865 376059.1702 0 270117.3218 2406520.142 272947.7702 269786.0299 0 323726.9927 279543.9939 313355.5754 0 0 0 247167.1044 233449.9497 0 0 165058.8044 0 116853.5027 482437.1813 0 0 0 0 379102.6673 446296.4087 0 659020.3074 212026.1645 648280.944 1104595.659 277002.4939 155567.7854 412110.1754 509833.1409 301651.6956 683220.185 339190.0539 400952.6966 210656.9867 0 0 0 430588.0741 664194.9352 1097730.564 0 286297.0587 120830.2 0 117204.7996 442322.112 205065.8438 0 0 198698.0867 88445.26374 234888.0729 0 0 0 0 336764.0248 0 167272.3581 263312.1426 78806.54345 83802.44386 396875.6384 107267.9503 0 430665.3974 0 918851.7158 445846.9813 510847.8598 0 287365.5697 491017.0833 0 163675.8345 1173374.052 489160.9418 414012.0159 200577.9807 152010.3699 212903.7868 612558.1423 423302.4176 261089.905 707278.9543 88798.91452 0 586433.0217 0 282684.4436 0 125911.4805 0 381800.1197 46097.39521 0 0 0 334476.7795 0 0 0 C06181;C11249 Piperideine;1-Piperideine;Cyclohexane 2M+H;M+2ACN+H Multiple NA;InChIKey=XDTMQSROBMDMFD-UHFFFAOYSA-N 167.1543 10.2 4;4 167.6793_79 1338326.226 587574.6299 574307.2961 515921.9507 1745335.396 1816453.98 739682.4984 1342941.329 3066434.768 2230719.879 2571240.598 6347723.041 10741801.04 1869252.209 1799347.89 4202653.475 3338483.938 887067.362 1762449.902 2741078.219 2362561.866 2395623.502 3584188.395 3143759.321 1620864.35 1747187.148 5384987.452 2726183.952 3443350.036 3765651.69 3403379.12 1991567.336 2896897.707 3467106.023 2456002.464 5755424.142 5096521.076 5606329.992 2436156.466 3370270.296 3781419.084 4286866.57 1822410.484 2962553.006 1652590.596 1830986.672 480042.2616 470340.1744 398939.0642 1352168.943 1451750.492 1492777.956 1388563.742 1370429.136 2501920.085 1668647.558 2355296.291 2221885.98 2043264.577 5948931.254 2654236.514 3307848.272 5186540.642 2822927.037 2985364.034 2303951.702 1566266.787 3541077.244 3341597.562 4055218.124 2539149.843 1788577.189 1245481.575 1237391.007 2971663.248 2582511.792 2095381.987 2249549.52 1918409.898 2729339.664 2753131.584 2005631.239 3192980.725 5393233.089 2359077.319 13339722.22 3045788.191 2083570.242 2079767.303 3024983.221 1841713.359 2730871.24 1824735.857 1795585.874 1314462.019 1280760.151 1205294.302 838487.3957 962839.4162 925633.4456 775378.2471 818432.4801 2745730.755 1659373.24 8296386.273 1789818.145 3406245.989 1587242.265 2014112.167 3634754.593 5824194.994 2094780.533 2489751.602 2497030.15 2793213.616 1901034.079 2073554.728 2946591.186 2865159.749 2986280.142 827888.9232 852055.3507 3595209.593 3266552.501 6662909.072 2693360.599 3372890.76 2119221.817 6556847.043 7940476.457 2429484.815 2844921.367 4646086.893 1683920.344 6756230.12 1651590.33 1796183.482 2762381.227 2030294.352 1641571.805 1451124.662 1499158.954 875978.8737 814228.8912 785243.8831 645303.6687 840977.1319 844568.5055 587318.9582 474498.8024 1492135.412 1553652.447 1652020.806 1437339.332 3022441.362 2762292.749 3509610.361 7071620.11 3441988.217 5253587.143 2535849.224 4518757.58 549639.4381 1546358.416 1104656.934 3648263.576 2374861.586 629788.9953 610302.5381 3027982.479 3823873.721 6648452.356 1804611.413 3167090.293 6436847.093 4437110.608 3298273.467 3295757.083 4574140.362 3230124.805 7699706.993 4414063.059 2682447.52 2675286.727 4103031.102 1352998.073 1331880.584 795786.6899 811483.8088 674230.7297 2436584.157 - - - - - 167.6793 79 4 167.8471_116.2 0 652331.0543 451752.004 438104.4829 2521005.735 2542967.454 640472.2394 1463652.618 1748417.134 2414292.345 2327633.879 2023174.799 2154800.709 1920350.441 1050134.18 2717073.808 1926721.549 821549.7385 1522315.804 1121007.856 1841264.713 2891312.64 1023098.39 1068462.488 2324108.316 2288808.364 1226825.272 1747241.687 1906603.627 1993872.112 1809321.031 1499947.06 2198431.193 1474811.583 1746286.086 2049690.531 1738370.358 1646714.817 930700.8711 1290839.929 1029026.436 2218173.718 2622990.636 2153990.548 2529567.777 2471359.06 561564.4874 412532.6859 562882.2632 554135.3034 388891.7431 301640.6664 1007364.774 1136599.056 1818621.463 1300866.147 1501020.955 1550814.423 1568999.173 1714175.502 866525.4963 1047572.175 2099054.128 2238234.699 2143149.543 1340188.871 1391682.229 1789338.805 1634575.417 1582792.79 1437218.53 1705739.564 897397.8931 836688.613 1662995.229 2395241.287 1746342.415 1226962.628 1773502.443 2234038.066 1604743.495 1832308.899 2732160.301 2904175.138 1766611.589 2692609.338 2208014.77 1735348.704 1689468.554 2914994.692 1563327.417 2001099.602 2192448.822 2203213.797 166100.0227 210467.34 368580.8904 269670.7291 266637.1573 303877.8161 673165.7821 696870.7675 2412895.241 1257496.443 2114195.344 1677985.286 1531103.379 1665980.868 1759140.391 1706634.119 2116145.144 1560719.524 2876241.579 2157413.155 1444681.166 1714717.762 1605352.485 1762618.976 1915389.457 1719706.075 645312.7507 598011.4746 1776940.569 1627814.186 2320790.903 2333047.649 1318794.287 1972892.865 2556356.086 3178612.042 2685003.742 2017537.825 1963182.33 1617637.463 2167080.989 1547052.217 1443587.866 1645439.323 1772687.358 1860180.99 1708707.436 1685213.135 197877.4893 495186.2346 176628.3702 462787.1729 742907.3483 803031.0822 769654.4352 772227.8737 1872437.267 727737.0812 1085835.964 865943.8149 1772532.85 2201640.102 1139593.526 2026233.099 1850984.86 2147991.15 2213562.682 2280435.547 1812060.108 1394784.43 938089.4391 2313149.238 1627778.263 794481.4074 730755.2582 2565484.382 2655407.59 2251682.321 1163479.207 2248024.77 2316526.129 2497301.547 2201458.088 1758591.178 2339163.951 2050596.068 2288784.608 2137032.779 1860203.47 1587192.8 2000026.74 1910757.852 1713948.596 550122.6607 486851.8786 577762.2139 427230.3439 - - - - - 167.8471 116.2 4 167.9541_49 0 3092081.078 0 0 0 0 0 203634.3346 80088.678 79500.91128 1498356.659 1577749.302 1366269.726 55661.37329 1310383.446 412356.1075 552414.3127 470645.1262 410480.8518 544860.5416 1742086.076 894339.1655 73355.73494 222324.8137 370399.6832 0 0 837380.6956 616439.7982 0 55739.95748 0 174124.7137 270143.8341 2154766.846 0 0 774323.877 261978.2546 2912338.932 1762332.809 234201.792 620881.9581 838449.656 102839.3405 24552.25908 0 0 2934884.342 165005.2282 0 3208568.726 0 1062527.081 78737.29715 383728.5209 369407.7719 90940.28358 0 3085063.684 352516.6828 1487974.923 0 209303.2612 1434050.175 99163.19716 219533.215 400584.8116 166789.4397 87072.3171 1354665.022 1875489.883 257293.8844 196094.4809 0 493074.7453 616620.7149 1879337.089 120712.5335 0 0 1669892.724 1726822.991 0 676122.5076 33729.25709 538057.2796 562394.8419 2288728.61 2132879.791 439070.317 1249817.684 649247.031 1457017.944 0 0 902239.285 471100.1701 0 0 232588.6559 380476.5711 964422.4431 337486.8931 0 497684.9876 0 323876.7411 2726529.342 0 998854.3554 998268.6338 0 789186.7685 338934.7282 1082351.555 552121.2994 1330848.621 1410270.472 1628339.37 319160.5361 446292.5667 0 513567.4962 1011947.526 717835.0588 1223333.79 623233.1353 5285539.909 647524.1149 447545.6387 651050.2596 4770530.54 211505.8985 355973.1062 574544.4857 906980.5486 910200.9436 1151819.002 522722.4402 446897.9795 475357.7507 1614355.086 0 1362075.175 356543.4448 2315477.834 690007.4076 216290.1234 237443.4914 780278.4534 2937651.472 361958.1276 397964.7222 371231.4358 1082547.904 132148.7529 900172.9322 831500.9344 158161.8162 287756.6405 481874.3338 0 4527200.336 0 342219.723 466662.2028 239619.1821 266322.1575 836186.5422 947017.7443 1584879.505 351330.4781 691207.1088 479101.0055 0 888409.5566 300262.5031 4506616.843 1291027.409 436146.0687 2192573.44 547599.4523 440372.5846 557122.2233 335859.7642 589843.1521 0 2459028.221 952198.7905 1312341.319 C18677 Chlorethoxyfos M+2H Unique NA 167.9541 49 4 167.9634_292 0 0 0 0 0 0 0 418924.6307 572894.7949 366954.711 176497.5597 465653.7547 735243.1852 0 424141.3259 682436.3732 293593.7198 182584.8315 195350.471 535926.9258 0 0 439036.827 346058.7562 498380.0817 695134.2213 403781.5008 361817.0823 0 436274.4337 959282.5827 346505.9538 475558.485 611772.8026 533634.1394 0 833461.206 0 369540.2266 522464.4867 485851.7825 0 366621.9554 0 750183.2229 744986.541 0 0 0 0 0 0 303643.3312 674020.1562 475869.0725 302799.6837 516852.9466 602490.4735 522861.2294 590235.2612 767832.8939 787887.4094 0 0 489410.9105 471648.8855 212592.5786 0 624934.966 336777.2091 485018.5625 565449.9249 389436.6414 390519.5205 462763.9736 666697.3666 663665.3441 678740.4485 521092.4358 413861.2779 601594.9633 748701.9647 487551.6496 560156.4125 487787.5667 437412.4362 544882.6308 442190.8303 335295.4156 353100.3346 524982.1438 676144.1902 106152.6204 515679.99 0 0 0 0 0 0 332309.6969 230064.4742 545721.0563 639500.0474 457128.8621 643834.7078 0 571398.9114 475979.8539 533708.7919 238424.2759 494071.53 0 444146.8649 368235.3493 412169.4105 524312.4334 604921.8666 579013.5298 397900.4847 855350.5692 332469.1672 531873.3135 318913.4958 729253.3737 432809.4704 573844.1804 637108.5167 924464.359 513205.8695 633801.6894 510040.8905 688836.7313 392779.2904 614246.8648 736763.656 332775.8945 860162.2446 574488.8661 714530.6381 374619.2201 346191.9858 0 0 0 0 0 0 780667.9725 461219.3482 407200.3799 647315.1496 460216.9009 472082.339 470032.8838 203830.0879 0 959294.8579 539916.021 539647.032 542109.2406 328564.3679 0 0 0 0 586873.9478 338886.2908 480008.5688 377262.4288 672358.1195 624787.4053 344577.3426 568985.6939 475063.0099 646413.695 680830.4587 773840.792 152417.255 575964.1198 578598.3902 331585.2082 585430.4496 344659.9583 387938.8837 221259.727 367791.3828 0 0 0 0 - - - - - 167.9634 292 4 167.9674_114.8 0 0 0 0 1451053.361 1229903.551 1037856.921 1040961.759 1159545.206 1054263.966 1053974.842 943903.6026 885224.8554 1403821.365 1175248.27 1330102.739 851724.1489 823479.1362 1547709.631 781636.9354 791798.5291 1243239.231 767464.4286 1392915.413 1319911.857 985044.9605 808054.945 861594.7359 1435015.775 1469516.072 1472700.618 930036.5378 1195453.464 2199056.236 1185947.525 1413649.901 1657262.874 1002045.107 913260.2429 1190589.406 971706.7705 1008107.084 1610954.945 1052834.665 768187.4474 1138438.33 0 0 0 264927.5897 0 0 838977.9108 483703.9335 922413.472 822716.6182 795519.8543 1382132.084 162862.0376 1027347.307 594663.5457 1289883.611 2066024.395 905175.3172 1457726.98 795293.7146 1253944.701 510775.7052 861289.595 1258315.582 1372807.666 1486444.034 760714.3346 681581.9664 1495102.34 1817415.298 1733673.217 1086329.779 1439480.427 1803159.264 1382994.722 1377867.734 1751457.107 2044573.041 1694109.148 2237715.985 1492804.022 1680792.287 1424985.178 2866179.833 1390459.256 1812477.144 1904466.018 1767490.337 372921.4255 0 403788.5372 161721.9261 129300.5603 138136.4217 558391.9445 496374.2001 1534044.533 1008625.966 1764155.126 1085485.504 1002944.015 1710951.296 1887474.921 1101552.292 1914075.964 1170617.389 2608021.099 1740995.056 1265918.123 1524551.843 1296676.415 1665719.523 1672659.898 1580593.743 510757.275 425298.357 1549315.976 1554778.161 2203163.617 1994157.871 1784966.661 1905782.687 1109664.465 715780.1901 2058743.336 1685520.887 2205653.141 1395462.889 1921481.744 1501467.064 1548310.748 1585616.104 1882897.906 1822738.874 1282910.779 1243782.467 143314.7415 216608.5979 47777.67112 262807.1028 219093.9924 367890.2205 541973.9968 553419.6792 2003206.303 889373.474 1023069.619 858740.0487 1611485.975 1951574.292 1733090.087 1773958.429 1497926.321 1960327.289 2075753.491 2019457.911 1081684.457 2053924.935 666586.7484 2142552.784 1709757.506 583061.3261 567072.0315 2022593.581 1342197.076 1274120.407 935830.5536 1873262.411 1305141.996 1480345.465 1704513.312 1447844.313 1258704.074 1859557.596 1089395.57 1768038.116 1615879.863 1447025.249 1988936.779 1516240.768 1281539.144 303860.5377 327178.6765 177554.5419 405568.9563 - - - - - 167.9674 114.8 4 167.9743_86.3 3269883.536 0 283399.9519 0 467952.4866 648587.3428 341574.08 638023.8519 710191.8828 508180.1288 566466.882 1245641.45 632514.9947 776649.5414 211177.0046 346841.8636 879401.3403 347630.7048 344908.1556 281437.3895 218707.2964 398684.5523 580636.7035 430711.7368 428240.4998 0 485939.4616 1299924.427 944459.3293 612961.9722 155479.2328 215045.3514 647351.0262 1308812.969 263299.8599 921186.653 1628550.542 446327.0689 496994.4075 325632.0419 517489.8509 1373129.354 354450.1088 62548.62286 223023.584 410552.7725 0 0 0 0 0 0 624280.8722 563355.5674 607585.0321 395283.93 528305.5796 391072.4596 408853.4028 569808.8651 0 688053.7959 587973.7028 476627.153 512125.5062 0 564318.4103 0 560516.8573 589233.5805 0 510536.9445 0 0 701150.0527 413232.6146 0 0 395892.652 0 304264.3357 398246.0725 440238.3986 530102.3236 0 557082.7882 391526.8033 0 430971.7103 355610.0928 526614.8023 710253.1022 293218.1348 635167.3027 0 0 0 0 0 0 89478.23325 325956.8603 752827.5418 309662.1661 522036.7547 182504.5654 263744.7619 1055394.893 1516992.939 627322.0034 0 0 1035941.648 1138014.924 0 256125.5094 579541.2991 1047820.604 0 195580.8321 0 0 819515.478 0 1057459.192 468040.6724 0 370264.7168 700219.3076 151969.4593 180998.7447 1434864.386 162333.2454 103886.0328 797015.645 0 0 0 201681.1311 407256.4883 0 675082.6746 0 0 0 0 0 0 0 0 850926.7611 282709.1286 0 607048.2977 249778.3716 1359920.138 0 0 0 167752.9146 150649.4899 1771619.115 0 0 0 111096.302 143910.1758 0 0 0 0 1165058.926 0 856788.4264 1061370.813 226383.4482 1247702.396 1079140.361 95183.16079 0 272852.6156 0 877024.3505 786902.2525 91303.7766 0 0 0 0 0 0 - - - - - 167.9743 86.3 4 167.982_124.8 2317239.246 1074015.937 678440.9939 582182.1285 756283.7259 609400.5911 779117.575 829374.8836 886591.9149 515995.6022 603906.3469 341133.838 629962.452 664906.0059 461278.491 509845.6993 758100.7964 816742.8744 1039473.156 845542.6731 637230.9703 480033.4484 497592.4731 787443.9429 474494.0434 889166.0784 248445.983 662508.9389 731435.1393 632054.5066 796167.2999 435874.9708 736264.5036 984175.102 794238.8644 801220.8129 533649.2044 545550.1294 438528.5794 810858.9708 828216.7819 1561604.398 691573.791 1539956.551 541406.6886 873295.7352 572605.4459 547108.7669 799534.9687 415694.0677 355593.333 1198473.218 823734.0635 496103.6888 757616.5866 775947.6441 893003.6405 906353.0542 907939.8737 548769.0292 1081455.743 1304047.037 1502970.242 1694610.894 492391.9976 788050.3007 361457.2335 573820.5632 1126870.01 860297.1835 522000.2011 1185690.851 523403.9419 418610.071 1072242.58 865428.3553 335459.6552 276417.6285 537048.6838 615555.4471 550443.6601 908767.8695 510655.5397 1006243.152 698193.4913 1179513.397 840862.6838 253988.8407 386131.0125 842075.0619 341902.6143 637722.8716 276990.4741 778063.4034 438550.7293 396917.3255 948607.3513 501785.2 227652.6736 525768.5208 887429.9697 253598.1818 985269.5922 658556.2265 626293.2651 603291.3691 868204.109 944674.0117 669860.4922 1149824.028 761651.7475 1205734.339 442241.454 980019.8744 798629.7864 496522.2377 1110426.643 437380.686 750285.2322 737433.9973 222977.9922 290969.5853 1151023.106 578503.2182 878127.4045 546166.5285 844977.4964 1070523.755 1146170.285 1475201.014 388531.5126 744356.0665 369913.1376 813369.7012 1210935.493 840322.9026 397445.1281 622633.7822 823149.0719 933395.7937 1183814.527 732929.0676 557642.091 548750.9913 166006.3475 910146.1622 221940.0839 291417.5549 212081.2117 588551.9148 646393.715 756689.0115 515672.7832 1209714.375 989615.3305 713492.7565 312118.9696 1119973.143 792919.4972 588835.5299 1174495.271 973443.9211 521142.5021 291813.7369 1956163.978 872441.7956 525309.9616 658123.2234 580110.7357 802433.5975 357859.7332 444659.3188 342499.7992 691505.7094 1070752.171 918258.2409 665287.7526 429345.6346 808058.8842 636612.8178 576609.504 996399.1581 899179.5859 536161.8688 1072809.335 873611.8032 1052807.976 549609.1212 466102.4518 498664.2888 569388.4047 - - - - - 167.982 124.8 4 167.982_290.4 1834120.22 1039767.892 865034.3981 653569.7473 1668532.142 2771964.266 3023968.825 3788808.104 3986896.385 3358956.955 3840072.164 4431712.556 4186007.076 4270874.57 4320675.919 3817947.294 3976942.511 4569166.748 4622460.01 4797534.142 4307793.896 5382467.383 5037770.321 5908441.712 5268320.378 4056582.176 4718732.932 3625350.625 4879101.611 4678255.747 4864988.183 5530665.065 5003142.246 4102970.698 3747696.499 3978799.163 4555048.114 5992058.464 5686136.388 4525157.239 3460798.345 5965247.96 4297620.368 4881709.203 4217079.524 3758321.98 572214.2475 692284.9851 214959.9341 987018.6296 763186.3042 508989.6308 3581238.039 3606599.705 3948594.842 4012794.323 4578249.265 3280094.622 4521564.978 3229340.964 4587565.77 5900647.697 6292604.847 8987326.376 4431809.43 4816625.182 3787338.489 4831676.958 3096745.647 6068258.911 3690559.012 5305434.589 3720246.632 3556814.215 3690106.371 3568256.349 4397688.283 3290594.124 3490789.802 3960420.986 4444099.389 5350943.604 4268422.341 3867217.955 4467827.012 5210181.901 3790273.638 3840114.671 3761072.815 4147333.638 3665249.377 3708661.811 3690575.292 3606003.737 1671242.884 970588.4985 2395569.989 1473518.74 1161731.489 720944.5363 2452477.391 2810718.181 5601896.217 3906128.887 4186782.942 5520187.447 4837203.195 6771359.657 4746659.838 3870818.656 5664701.848 5296774.191 3452440.31 5034181.334 3599417.677 3828132.761 3566457.106 3912586.108 4593761.594 3879563.922 3910111.564 3512360.351 3838920.022 4860084.463 3757875.376 3419053.6 4039098.858 3251728.851 2689430.343 4158042.826 3734511.109 3145239.071 5253129.741 3716221.23 5793255.353 4098533.418 4340791.92 4704337.432 3256543.958 3661151.446 3512520.385 3879044.532 1497649.273 977044.195 861314.1575 924541.6997 351959.7614 427227.59 2513543.793 3803109.447 4634518.803 3283485.518 3793639.596 4467760.128 5130779.04 4227315.727 5083402.882 4606537.628 4075192.794 4458979.925 3861274.219 3238741.714 3466237.501 3598365.308 3226213.201 3137247.096 4005350.056 4044671.356 4172339.476 4862425.378 4917504.585 4025747.175 3873526.977 3445476.157 3992876.9 4907285.59 4450376.66 4253657.889 5546241.85 3926572.94 4211201.873 4204319.365 5484322.042 4251794.34 5672711.235 4263438.677 3810789.214 1784651.886 945825.5831 1970493.056 2512639.957 - - - - - 167.982 290.4 4 167.9821_12.6 324721.221 255826.8477 208948.3542 167832.6599 144130.0566 167083.2062 116542.2981 113315.5341 117857.011 113396.7659 138370.3618 159476.9114 100346.3901 237694.8296 117314.776 102068.038 137175.1682 150635.0659 92655.50048 115731.2739 146168.0945 154829.3675 113193.4277 122447.641 101623.5916 108685.8405 155488.2762 144606.5818 83024.36149 134951.6425 116382.1628 115513.7072 90838.651 115337.2739 117154.8995 136956.3081 197393.0052 109753.7537 104618.8192 117114.2836 110052.2934 102477.3013 166358.5878 80960.19489 147332.7615 115066.6738 82255.24665 101587.891 46693.83946 94032.11117 120873.229 108308.0804 101436.1018 158009.477 155177.2401 136973.6708 120688.5918 112362.9254 144202.8412 102474.4502 184612.341 124345.0885 169117.5396 196691.5426 168597.9878 162784.3694 133314.1534 71596.23371 158489.0052 169334.2712 123808.168 134959.2748 123471.7431 86762.16192 76160.0582 152854.3603 70524.28057 84252.00182 124573.5252 123948.2506 189031.1743 154637.2989 169865.528 174779.7479 143602.4871 104361.2237 89881.73815 83613.88952 111764.8367 78487.84656 135480.337 178459.6547 174012.1252 196413.2652 161756.5932 49206.04359 78670.97346 49700.7748 107610.2455 42386.50507 97362.67735 68782.54151 108360.5393 108852.4634 51566.65622 152392.8591 131817.4385 205819.5433 184554.772 150351.4469 173166.8011 153474.1434 155372.8684 172012.8959 124172.9081 147791.8357 157236.1953 148339.9589 177807.9667 101125.0942 112676.9182 75492.85393 98388.12753 197171.8234 133228.9834 132623.9313 140874.9735 161402.5885 156679.3138 124413.0313 119863.0979 147298.8167 168771.2326 185046.3312 172131.4978 205976.8277 157017.9678 153759.5178 152850.115 106189.9423 66648.43736 118159.6098 137446.1016 88827.72048 69890.83055 79353.9265 63422.75241 116900.1993 83574.41395 123752.9602 74747.94633 112120.4086 116426.6054 140146.1674 146375.8413 144671.6207 158007.197 233964.0117 94960.20238 145718.8692 112996.2384 174834.532 205658.0032 88314.73853 145125.6809 138973.7434 152630.63 95807.3296 98963.42662 153734.8853 161866.1106 177926.4467 159184.0062 169512.1812 189979.9707 150299.3359 152810.819 171098.0033 143060.6837 166685.3675 116543.4093 119666.8171 217509.014 140405.6873 141730.395 148637.372 136435.5509 68714.40731 70419.82389 85579.6139 70149.54048 - - - - - 167.9821 12.6 4 167.9864_134.2 5592635.159 4195233.427 3292064.086 3141788.072 4386485.168 5603020.483 7898285.423 7893645.142 4966301.724 6321378.918 5639099.996 5191146.137 4226029.621 4996904.008 4389407.593 1951554.458 2907814.707 5473511.552 4005009.454 6337891.875 5379888.462 7175129.393 7699781.802 7012432.243 7623064.003 5107276.264 7170818.947 3751431.987 2759837.565 987903.0754 2787900.016 4498675.087 5939670.798 5741352.769 5631039.684 2558580.002 4929151.907 7958619.3 7008355.867 9182214.724 7338397.815 3116874.511 2956696.045 1328645.212 1298344.486 3593188.814 1374399.761 3804684.249 228958.8713 1272451.765 1362952.911 3458105.458 7010919.515 7825311.241 10413312.65 4203843.358 2891759.41 4645887.25 5426500.816 6395004.044 7778038.74 7532619.175 7670141.142 7853894.304 5915681.332 6668583.295 6010333.49 6088814.858 5718503.311 10079931.27 5907607.827 5455784.259 6318560.198 4897093.28 5273522.644 5478250.74 2627316.894 1760084.221 2554301.448 1463143.869 1314571.168 1942347.689 1622668.794 3004757.917 4735621.931 3155060.567 4931680.828 5032582.047 4665018.283 5302446.324 5989046.351 3974846.262 4656144.344 2748261.06 1525860.84 731205.7224 3749912.168 3506822.904 1416897.315 1696891.851 9220320.055 7887129.378 5595121.042 6235255.115 4301621.792 6701816.74 8790046.577 5360036.138 4942752.119 2729652.298 2735085.769 3855911.791 1169058.472 1627165.361 1670135.713 1794048.069 4383031.54 4496130.652 5553143.176 7076352.268 5259583.567 6574887.831 7603488.975 7593078.001 6214949.9 4452407.104 5115609.054 2981616.527 1264567.927 822347.8772 1187756.492 2723671.004 5011667.003 7892659.884 5698950.985 5759738.978 5668741.166 8258295.07 4535648.735 5025179.79 5172121.398 3189724.375 2492556.515 1093866.01 988374.7006 1692390.365 1426761.353 1523059.486 5181732.176 5624950.847 4235439.556 9007967.182 6618260.642 10822191.05 8569139.04 5280286.447 3055009.744 1934199.364 5179149.028 3899405.646 3846835.762 6055076.157 4878129.948 7635637.472 4985467.628 4628717.954 6482962.385 2929498.866 5696293.841 3943208.002 1557780.242 1437665.037 2974592.795 6969221.171 4213637.481 5251666.555 4114802.664 5829967.044 4308644.629 7057696.342 4428996.269 5355131.277 4015715.53 2745410.755 1871852.688 2653918.382 4799503.323 2709128.465 1950648.7 1723376.377 4659069.354 C03311 Thien-2-ylacetonitrile M+2Na-H Multiple NA 167.9864 134.2 4 167.9864_231.8 2538783.014 3054145.982 2981599.087 3386583.95 6552622.134 4147001.321 766667.289 5087562.904 1835576.741 851521.2689 4869283.867 0 1316361.173 907907.1388 3034483.175 2160369.072 0 3383886.996 6853843.816 4303278.713 7720046.041 519424.7377 5228185.843 5272018.191 4802922.901 2237850.802 828794.3111 2263962.056 1460470.706 1329117.652 256901.0367 2610627.825 3235460.134 6628047.795 4268916.228 3893280.69 4660022.025 1456153.525 3600301.752 3776996.001 6015113.829 2361422.865 1603817.104 3183421.226 5075045.864 2633418.812 2980292.154 10744009.02 2297475.935 0 3259388.049 3494745.017 200089.6885 2584520.027 3173096.582 635434.8519 2508616.874 1837856.154 5021159.579 3863110.64 6024168.894 4120831.506 7011297.685 6188433.254 4532978.031 5290347.709 4514585.659 1175512.771 6469968.957 4037513.337 3844696.134 8497400.687 1620754.852 4275649.239 3991142.47 2243673.122 3507816.292 737450.0515 594730.6596 955886.4169 526406.3829 726389.7422 988079.3455 6384005.77 3558046.902 5630330.673 2401694.041 5788842.801 6213368.517 468961.0716 6084641.069 314123.9955 4440425.082 5025201.411 532674.5611 994912.7589 315150.6814 839605.7244 2081008.052 3072913.177 2231387.828 3586820.82 6934095.209 1437777.258 3957939.002 3168689.32 988892.0573 2660128.862 3298036.665 1089117.224 2884378.854 2659217.66 1806319.88 1778712.811 647217.9588 0 3169971.916 1253475.312 5856327.035 5560928.337 2843605.385 5975752.488 4677564.356 3706394.422 5114529.776 8705099.852 765197.5853 1685193.15 2291836.193 1990434.873 2161480.399 2162643.91 684116.4615 3599657.145 9549222.755 3063242.18 6535314.815 2653120.775 7293046.014 6466449.613 0 2111656.179 854459.5763 945100.4675 928395.1471 959636.1374 1598967.315 1291423.552 0 0 5036407.633 7036957.004 5200227.282 1718010.328 610107.3984 6129733.725 2548927.417 3665087.304 2552978.408 5210923.193 0 0 0 0 4508549.93 1469509.897 4959916.672 5356201.883 1580168.259 0 554555.914 572300.7209 1848960.216 1824755.453 0 5175167.937 4560378.17 8878382.186 6142302.286 0 0 4452263.238 8175968.487 2255819.835 354256.8299 1375681.59 0 1189432.122 970163.5311 4792944.726 4492880.342 C03311 Thien-2-ylacetonitrile M+2Na-H Multiple NA 167.9864 231.8 4 167.9986_290.5 1059197.625 520090.3803 0 114809.9429 675474.8396 517382.085 317691.817 720262.8052 956017.8998 312214.0625 452103.7216 765625.2506 186691.9398 1236942.946 1201809.89 1323550.924 1217579.582 899044.4521 874879.8295 763214.2354 453939.1029 941176.9773 681016.0662 1049269.21 774157.5116 362364.8404 382796.6132 351535.8139 677916.5522 1622633.135 1261148.422 1624183.239 406945.5408 232988.0016 281243.6191 147073.8316 593318.6774 935557.2761 979606.4269 238983.6881 418420.3667 2081000.915 1029902.383 1637804.805 1189530.238 348103.2447 0 0 252535.7816 434266.977 417667.3895 652305.2932 994538.6027 445051.8478 817887.4845 1188051.539 1530710.437 726960.7789 870621.0519 397431.9507 642148.388 1060131.411 1192185.067 3071977.075 622451.2999 948516.2315 651068.5416 935505.5385 558133.9334 1783071.586 358893.9108 561784.9961 387393.4297 296020.6337 392810.6663 372121.2008 439852.8615 527431.0787 447498.5658 852388.2248 1416595.631 1633877.677 1480906.384 757600.1426 548892.3566 613621.4225 754966.9198 253661.5605 282820.4597 598453.3585 287797.8889 291193.9956 529602.9997 375100.6478 471500.4753 371443.6328 889499.3708 348639.997 646999.9235 319697.9479 303987.5221 293951.4203 1860638.821 506565.1038 809788.1561 781256.5316 816304.6633 1643467.29 1035072.177 521599.9543 1620483.002 1217217.417 1426706.185 545409.1556 637099.4447 664228.1078 535240.9865 387156.9282 429815.1863 327772.8497 238223.5753 246317.7793 609172.2823 711669.7432 806170.019 675540.6912 814512.6111 1181914.802 1004649.958 751253.8801 612900.1369 555253.7598 646743.4081 502788.4859 1306235.883 537457.686 758233.6389 917332.6211 269828.8131 594175.5281 403074.0901 1171634.376 0 337155.7261 929130.298 1270046.602 0 0 337915.3608 404187.1008 1328907.994 456435.961 376226.6568 468969.2772 1196591.062 576762.0227 1341616.553 1708161.002 1328236.423 375827.749 471496.4623 767477.4529 746710.0326 0 0 0 0 326766.693 349083.0517 816986.992 469856.4437 467213.3909 442409.046 0 386063.3098 969460.8774 0 755895.8662 486161.5145 0 788540.5953 365145.4344 813286.718 515007.3956 1893391.449 727062.0908 210124.188 0 258545.3773 2177045.495 592795.5826 C08372 Dimethyl trisulfide;DMTS M+ACN+H Unique InChIKey=YWHLKYXPLRWGSE-UHFFFAOYSA-N 167.9986 290.5 4 168.0099_280.6 1009515.001 545577.1675 391009.71 342046.5839 771719.6748 823041.5372 696421.3191 632855.5081 562482.8218 595109.1167 711272.6834 937197.2175 441263.3251 506390.8867 399517.6845 700767.012 720261.4931 634848.2479 657565.0961 545007.2429 680197.9496 934863.2665 642246.3908 477407.7586 753538.8157 645846.5964 773277.8453 455269.51 929326.5012 759715.8685 695417.5136 976492.9668 593807.3366 393085.0675 676233.1244 612683.2862 570839.3305 819451.5212 726167.8351 664944.5123 409637.531 692243.3402 679810.7478 689955.1042 724805.1932 561047.7518 394311.1147 848105.5553 760049.6441 1255868.876 520050.3044 893868.6087 586786.766 756738.6774 585175.1874 709640.0685 491999.4493 735215.3487 765018.2822 465608.9617 858028.5085 995542.2666 1006930.467 1069723.054 566015.0338 503755.1109 728340.124 677358.781 794219.0738 534071.8721 758779.7839 614361.7746 613931.0116 268046.8395 778714.3845 780110.1184 579144.814 552488.7664 324277.0067 828654.794 494297.1608 848009.4857 502468.9976 808091.8044 910190.9758 505397.5686 294445.9732 271254.2484 638385.3816 607397.927 551841.8499 544658.1433 615187.7897 555419.4989 677731.8001 755951.5699 815055.9608 662293.1569 856109.5748 943260.163 667499.6994 604256.1573 363686.3193 717368.5735 583557.925 862803.8243 856955.8649 791728.4252 247548.7835 289676.5671 1000028.16 482616.0072 474397.3118 531460.9481 486037.9063 731038.8811 961505.5371 813482.1429 1073535.238 662418.5012 0 818506.0717 674726.8783 552825.6662 919515.2 532747.2399 518529.7396 384758.8555 624985.0773 734431.8214 645113.6414 686429.7127 695745.3868 589138.3393 770574.6313 734724.8677 613959.102 614650.2245 820048.4548 618573.933 608271.929 664496.1909 728941.3092 830662.0906 688933.1408 864324.9198 589855.7217 536038.7927 328151.1937 511937.9607 967837.2305 630523.969 764247.359 755036.4176 1013496.104 698455.5198 610270.4993 873821.1052 779857.2238 434679.9219 519851.957 625672.9139 994873.6354 1134181.02 725229.1798 450057.1679 621302.35 473272.5231 315020.0537 745957.802 635624.8033 413045.2304 650512.0245 525191.893 490301.7439 567549.1052 679590.1359 595674.2422 950817.162 664624.3582 670402.0751 860314.3431 340283.5983 388596.9956 367824.9003 721024.4998 613950.8336 789234.8118 827150.1492 666444.1236 610378.8005 C04445 34-Dehydrothiomorpholine-3-carboxylate M+Na Unique NA 168.0099 280.6 4 168.0162_285.8 8237832.61 0 0 975476.7579 4130076.429 6139967.41 7968168.774 6487517.518 5790920.07 4557589.765 6150653.087 5884387.431 4293384.8 6117363.127 6127046.777 5617327.124 7443625.798 6833652.009 6070999.18 6653700.982 6700531.96 4136724.372 6879029.322 4313593.221 2933119.133 4713615.576 4492338.04 4931648.577 895621.5744 5094974.085 1162480.605 2672043.688 4704197.391 2901374.909 912879.3883 4459114.011 2673718.09 2936099.656 4298728.364 4154041.436 5641532.327 988987.2803 5615766.575 1069394.595 6354050.972 856284.0169 4899608.973 5225410.443 6600844.769 4456078.677 7167084.696 6700435.374 7292306.692 6819471.636 4644225.499 4506000.039 6554826.831 4556905.192 4495203.441 6544676.795 7146102.728 6748507.246 3525496.309 5258376.557 3427777.539 5367444.726 7236820.741 980509.4025 2761696.002 3872967.565 6846338.373 4534500.229 6553134.796 6698644.465 4560742.102 4438492.866 4447130.95 4612849.563 6536170.751 2578138.347 3801704.535 5044606.84 4814124.14 1161287.088 4457220.544 6257120.255 4452422.16 6106144.873 4651914.506 4352204.393 6249139.891 4415016.396 2844898.892 2458884.498 6244787.219 2470601.966 2658964.206 4583021.342 6692140.28 4013890.233 6451836.909 3132126.168 3038839.833 8085649.358 6197143.511 4898589.98 2981119.118 4597252.531 4336160.428 2541894.297 2501305.862 3938477.775 4276488.475 4017817.77 4755965.7 2887635.824 4527151.974 4293465.094 5980339.358 7608508.112 6415714.297 5823212.1 6290950.129 2717453.131 2048852.649 7463694.338 6044925.056 2698146.534 5683528.091 2326773.828 4214333.353 2396895.564 4373793.767 7967037.52 2663483.467 7741020.051 2489639.379 6083962.172 3880944.49 5895496.505 2236026.786 4445398.699 1690192.288 1716194.088 3938061.62 4485910.856 3926226.743 1605898.885 7110150.956 5101262.608 4599001.408 3372776.448 3515945.947 3280850.843 3362148.586 3093415.879 3176679.312 4758217.698 3079182.927 4157996.614 3113527.912 3164385.696 5173582.766 4900443.465 2229230.527 2751694.954 2407718.862 8976841.564 6270017.384 3789081.483 3595746.52 5597836.317 9010766.136 4991029.188 4932733.657 4789461.251 5249433.134 6938489.619 5118264.007 5064536.122 6540165.272 3166086.589 5034461.358 3486246.835 5156436.628 6530028.519 6586150.036 2129223.799 2057320.707 4310995.4 5208714.612 C01892 Asparagusate;Asparagusic acid M+NH4 Unique InChIKey=AYGMEFRECNWRJC-UHFFFAOYSA-N 168.0162 285.8 4 168.0163_17.5 1055648.87 245501.9427 225611.6522 225441.0438 222417.9693 204500.3876 166225.1277 148666.2203 140301.3846 168472.1325 141399.0973 166368.2271 167368.865 147892.7957 173184.6265 158644.5615 170444.5768 156821.3003 129461.8018 152524.35 156644.6082 160305.9431 146837.1399 153747.1755 155578.1075 176223.5716 150369.1298 189720.9418 171347.8754 166517.6747 165029.5466 161664.4618 154282.2774 159218.5462 153701.1509 164214.594 167937.5596 139795.1142 152147.9535 138201.1823 150565.1311 147076.5206 156659.6852 158080.6281 164842.2741 157674.0776 184614.5936 165643.2077 198026.7919 497320.5429 207900.0927 240507.9962 197202.6189 159602.5068 102736.8599 270057.9687 169752.789 153292.3226 187654.8167 85647.08242 147277.2803 183935.8651 169894.262 878487.8686 257061.1519 191728.2638 169460.8993 135645.5968 160079.775 120660.0272 179545.3233 156503.9226 132416.1094 138498.6359 155500.6025 144410.4191 111088.646 150802.7227 220146.4521 156157.5576 156407.9811 131320.1 257874.2152 141554.9408 80615.03368 168706.3765 157358.4521 141102.8776 139340.9695 122600.8092 165315.9026 117818.3709 122856.1111 107391.6472 217964.1902 277214.5518 249748.4606 325023.5688 196619.6923 198927.7287 174889.4086 147812.1164 162654.4076 171051.567 137177.4343 200679.3943 161838.7695 152511.602 159351.8688 1216065.811 167160.4102 143952.3468 173002.735 163267.5335 175012.8077 125807.087 170623.7548 161015.8221 146150.7429 149081.3645 148057.1948 151137.8732 137287.0746 157215.3872 178561.7147 136286.5528 141565.1973 169685.1475 154791.261 191219.3685 205251.6111 143404.1452 173756.0285 174497.2832 175688.7081 151266.8618 136792.6182 104950.4862 172231.813 181891.3411 133544.6846 159403.8942 162701.2734 166124.2016 231196.8131 220145.0077 175500.9417 168076.8513 152437.4067 153299.9438 147335.2722 150831.8127 157281.4022 140149.3643 150298.429 145934.9454 150362.1862 155069.8552 173391.51 166095.7116 151635.5169 171487.3455 154444.2049 142716.2413 144203.6512 164015.0483 150820.409 158155.343 150011.003 168450.5828 167768.9504 169167.2038 155050.1579 160072.7254 164490.6359 163740.5812 152420.042 142266.8305 181373.0875 156284.8713 160750.2109 155458.8781 159662.7093 1492340.46 161268.8217 154722.3005 160906.4939 166872.4614 174116.1655 183965.1046 171288.5576 C01892 Asparagusate;Asparagusic acid M+NH4 Unique InChIKey=AYGMEFRECNWRJC-UHFFFAOYSA-N 168.0163 17.5 4 168.0255_120.7 0 2045792.823 1483393.969 1703822.878 7353148.55 5339315.906 4689792.008 6164239.253 6081120.216 6863713.552 6819163.145 6989838.919 4425974.621 5378088.36 3389111.974 2676344.428 4621386.07 3690175.041 5087071.548 4929578.638 5483743.257 7153132.005 5394029.327 4132052.53 6079033.515 5851222.282 4568054.797 4399607.983 4350697.106 4236159.523 4516865.963 4676101.313 6236811.306 4684320.429 4559794.515 5496961.275 4761562.606 4704804.561 1566526.121 2099399.323 1857436.193 2587984.777 2166009.089 2063805.19 1883178.425 1894379.688 203188.2301 143094.6694 162475.5231 1263772.675 615059.9403 477249.3053 4233963.665 4474451.319 6627162.181 4076813.285 4655251.564 5257759.56 4580696.69 5816744.902 2322454.93 3097326.768 6770882.874 3521480.989 3957669.667 2434127.086 2721892.794 3887074.901 2994660.988 3731127.887 2976052.575 4223096.448 2081523.34 1641465.669 3313808.124 6937579.9 3575587.881 1885243.914 3362686.919 4833688.427 2733796.399 3058793.384 5509984.643 6994996.248 3183612.649 4802846.467 4893322.051 3686283.055 3241613.42 7197859.263 2900772.792 3992123.329 6372520.733 4887378.276 0 0 0 0 0 0 1661117.091 1728448.353 6947683.232 2596414.881 5955528.695 4287084.242 4689654.332 3362198.747 3726695.556 3567507.39 5082447.921 3867611.608 7292411.772 4199569.192 3174983.423 3366424.026 3020443.922 4472653.224 3711537.332 4744421.326 1226931.789 1210260.247 4523907.258 4154402.049 4842098.357 5893647.813 4177149.039 4883009.469 5605956.961 4857988.924 5435357.396 4421541.511 4483832.19 3890447.28 5119208.848 3739848.417 2952573.415 3816469.857 4252572.554 4577541.408 5999645.955 4483266.483 0 0 0 1411421.689 1633726.967 1359739.322 2400182.971 2547321.535 7423979.985 2668815.15 3226833.368 2854632.156 5364614.684 6580732.279 4884941.918 6390818.533 5751051.665 6556440.142 4997279.024 6287295.87 5807980.628 6652403.727 4577082.914 7287584.611 5007099.507 2498767.503 2302276.526 5817318.588 2654139.197 2313186.382 2169945.635 2374468.803 3444962.606 3018419.104 2885589.561 2947366.602 4160065.542 3052288.446 2912082.621 3878247.989 2063722.726 1609374.347 2582297.723 2741415.354 3132116.413 1526921.402 1444212.411 1683490.667 1212265.411 C00168;C00383;C01146;C04606 Hydroxypyruvate;Hydroxypyruvic acid;3-Hydroxypyruvate;3-Hydroxypyruvic acid;Malonate;Malonic acid;Propanedioic acid;2-Hydroxy-3-oxopropanoate;Tartronate semialdehyde;5-(34-Diacetoxybut-1-ynyl)-22-bithiophene M+ACN+Na;M+ACN+Na;M+ACN+Na;M+2H Multiple InChIKey=HHDDCCUIIUWNGJ-UHFFFAOYSA-N;InChIKey=OFOBLEOULBTSOW-UHFFFAOYSA-N;InChIKey=QWBAFPFNGRFSFB-UHFFFAOYSA-N;NA 168.0255 120.7 4;4;4;4 168.0304_87.1 0 0 0 0 769157.0493 969913.8163 610344.4402 937732.7398 2091169.982 828519.2672 937663.2088 2320462.102 1502511.33 1296970.338 756477.6356 530436.6365 1470992.988 734567.0252 660406.7516 501180.2415 429936.4369 551850.4015 893188.1503 836240.7655 646797.2925 537360.171 707725.1895 1420397.97 1077216.282 1650274.808 222707.8131 354123.2967 878550.9192 2695079.462 488793.7339 1413531.649 2602644.857 959639.9285 905552.2109 592644.1501 567850.8779 2623813.485 767918.3575 608770.1382 507526.0391 630381.4095 0 0 0 0 0 0 0 0 2346075.665 594546.4264 1190101.989 470884.9243 890620.1242 1541384.665 3067818.84 3096275.548 2379999.845 1513684.308 648632.5321 0 821027.7789 702983.4663 2847433.487 1865744.521 0 2575224.017 0 0 3458467.394 1029300.228 578531.3628 0 888077.7704 658300.8918 213690.5253 351801.0715 1058232.215 2514883.368 0 2146301.739 511813.6428 0 428953.0353 160075.8143 796272.3148 1080531.836 681069.7888 0 0 0 0 0 0 0 220876.3627 0 2075196.678 1236597.014 1203696.384 632989.6266 586787.7505 575088.775 593774.5131 3185459.645 420294.892 0 971610.5924 763683.7173 623500.3377 722837.4666 3824827.196 387057.7749 1345952.073 614530.3 214208.6979 0 1215952.868 800496.9898 768203.9499 858593.9953 707784.7476 2116902.841 2116302.381 1076152.232 640670.5789 760826.2709 601926.0259 996892.8722 1130162.004 172701.8191 1851612.624 0 581791.7405 751299.9423 151178.6325 362841.2989 0 0 0 0 0 0 0 0 947212.6248 995499.1334 559653.7022 814698.7623 857988.8755 617461.942 1019840.623 911850.2283 833184.3126 825684.7281 737128.9903 635086.6645 878234.4451 0 0 1286947.969 688749.2111 740139.3206 1106303.334 635410.402 927625.0837 817594.7149 601247.1175 683741.6918 625557.0894 984881.1159 897764.7974 737564.2531 0 792033.5762 1308413.045 746235.5675 588217.6126 1261046.55 599163.646 1046689.724 0 0 0 0 0 C03722;C16234;C18625 Quinolinate;Pyridine-23-dicarboxylate;Quinolinic acid;23-Pyridinedicarboxylic acid;o-Nitrobenzoate;2-Nitrobenzoic acid;4-Nitrobenzoic acid;p-Nitrobenzoic acid M+H;M+H;M+H Multiple InChIKey=GJAWHXHKYYXBSV-UHFFFAOYSA-N;NA;NA 168.0304 87.1 3;3;3 168.0373_24.6 0 24373337.43 50872158.13 50033360.23 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 46634859.42 45092374.65 24697753.73 20223145.85 58020092.2 53971427.69 1801532.252 1829744.998 0 0 1817758.545 2215198.352 2473563.101 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 49293822.84 50270156.66 19650836.26 21430381.84 54822616.64 54530821.82 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 918693.2004 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 49123016.43 45693886.83 22685852.49 27732655.78 57516630.42 57225275.77 3398193.258 3331680.113 0 0 3317232.599 3328386.892 0 6416744.949 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 54924475.77 53917055.51 28860029.87 3474563.261 C01010 Urea-1-carboxylate;Allophanate;Allophanic acid M+ACN+Na Unique NA 168.0373 24.6 4 168.0494_88.9 163447.5438 506608.5699 233932.9431 289842.6319 239875.9689 0 0 0 138752.7323 220347.2971 0 2358566.805 776779.6626 619363.7104 0 0 319192.927 0 0 0 17969.30594 1691593.161 44571.47416 2480334.325 145062.6749 45493.48823 42497.04667 0 1102603.658 0 205296.0666 44122.75787 1801745.164 454736.0778 0 64185.69512 2036206.994 416375.904 101559.2764 233191.8877 305492.5673 106061.9937 1277869.519 0 1023916.93 71106.28633 372763.347 343936.0682 540934.0468 880832.9494 261818.9087 0 362040.9711 0 160433.8257 0 48400.17436 0 508460.5972 668818.2012 1654308.84 168818.2402 328152.893 2272576.283 273250.9442 328591.3712 545859.6282 0 288513.7386 401363.2821 0 289390.3659 0 0 2592985.511 0 0 190660.0183 175073.6322 0 891116.2839 499847.7264 534578.3608 217870.6855 0 1225644.379 161766.5427 0 75031.30641 138737.0549 86373.96739 0 0 0 268736.4621 251477.8018 399254.5048 397260.7784 441896.391 186391.4006 0 0 0 0 1358067.88 0 1565105.228 0 105994.7759 702601.1717 602965.4958 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1760125.87 0 0 0 0 461680.2426 192602.4692 0 0 0 0 0 0 133007.3093 111310.3219 288765.4753 274082.5131 196340.2511 207247.4463 61247.16413 0 0 0 0 885164.1465 172594.7679 0 0 1051341.228 0 0 303031.3454 0 0 0 0 0 27785.07704 0 188327.0937 1238467.642 1266130.109 146837.0521 92210.18025 0 1626145.112 0 0 3577803.438 0 1399882.846 621335.8146 161454.7229 190004.5233 145598.0046 0 303802.9045 102190.8541 209518.7081 244790.2599 340306.8369 658255.2019 C03719 Phenylacetothiohydroximate M+H Unique NA 168.0494 88.9 3 168.0645_23.7 0 0 0 0 10795437.67 10131166.26 3205287.925 7154291.912 18460617.59 10193892.55 9731141.576 6963431.468 4200141.547 4763063.238 4990047.09 4442057.44 5380905.844 5440104.91 3429589.208 4723923.892 5537976.46 8778567.702 5142665.305 1310549.042 9014015.118 9519772.365 13340245.37 5357237.639 4947371.009 0 2802840.336 6476742.377 9337631.247 2609782.733 0 0 11769289.79 5358594.054 3315390.154 4423265.057 6831767.651 6849343.701 3935397.217 5828533.929 8687907.02 8631001.267 0 0 0 0 0 0 3548263.366 4861728.869 5626296.224 3858823.006 5802752.033 2672151.381 0 3856016.768 4401172.182 4793540.97 4672417.668 6295210.131 5412987.965 7812666.466 7441573.412 3403426.597 22831044.58 4124913.09 3687654.237 11037255.19 2780758.136 2944152.97 9633510.221 3302840.394 5507345.756 2627893.094 6027343.752 6274346.781 4390368.55 4680229.794 13826239.87 6825122.799 2490334.181 5451155.978 13342961.06 4978137.593 6183715.474 8426668.782 4651527.909 8177126.445 5815354.713 6000609.931 0 0 0 1024199.483 1016462.082 1001383.389 4545706.727 4174916.789 4116506.1 4235179.171 5949510.865 5325295.73 5573180.355 3714266.377 8033608.419 29302659.27 5695947.261 3877036.05 6285331.701 4945235.281 3843443.948 2759602.833 3269393.424 7299317.089 5645755.393 4072673.571 3304885.362 3178942.858 4166770.889 4019177.963 6241324.303 6554171.876 5508190.504 6129516.061 5765287.585 2430915.854 7304847.749 6592859.943 5293217.976 5315984.512 12188575.11 3829746.15 3658804.736 3452069.79 1732588.678 5616170.046 6399000.488 5616657.129 987925.2385 961643.6325 997995.3999 414705.8708 408040.223 396452.489 4088099.596 2954563.854 6942363.011 5562391.116 950253.7309 3880742.017 5909639.78 5303393.113 344166.1498 349448.8 3706336.615 9149223.497 10652700.19 10072851.73 392043.6709 373304.371 382809.6313 17171472.23 7156694.837 3596608.464 4156630.917 4275640.742 7372370.915 8872768.909 2429692.518 11485566.57 4414616.97 13581597.16 9103340.702 3237017.662 3585436.906 5361069.679 12946127.94 3926906.062 5737150.7 9347004.478 6626888.195 6226624.315 6279132.645 409945.1496 389091.2398 415444.3205 500024.8415 C00250;C03493;C03986;C05831;C06051;C12323;C14170;C14171 Pyridoxal;D-4-Hydroxyphenylglycine;(alphaR)-alpha-Amino-4-hydroxybenzeneacetic acid;3-Hydroxy-4-methylanthranilate;3-Methoxyanthranilate;3-Methoxyanthranilic acid;Isopyridoxal;L-4-Hydroxyphenylglycine;p-Aminosalicylic acid methyl ester;Orthoform;Orthocaine M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=RADKZDMFGJYCBB-UHFFFAOYSA-N;NA;NA;NA;InChIKey=GNKXHPULSPWUAK-UHFFFAOYSA-N;NA;NA;NA 168.0645 23.7 3;3;3;3;3;3;3;3 168.0711_256.8 0 0 0 0 864420.3036 850444.739 0 233365.0695 1082417.406 313691.185 354184.3563 1061219.4 1062900.65 318940.0473 318632.3769 172057.2729 373108.3571 0 385990.314 0 0 608729.7449 323830.9551 384908.7802 1004572.54 916068.0175 202541.2139 252975.8599 658008.5673 498618.4098 435557.0625 396269.5727 640805.8729 159818.6397 47826.19715 1125008.02 681154.1579 253339.7802 0 634208.9996 288122.4417 448646.2637 449336.6044 456375.8071 834905.8226 967128.7997 0 0 0 0 0 0 0 0 0 0 0 0 181968.9254 0 1183473.424 0 583450.6706 0 531000.254 0 0 0 441417.2815 0 0 261511.2928 0 0 789771.6194 357537.0541 0 0 0 551396.7296 929924.084 0 506381.1205 859005.2875 0 676543.9912 520355.4299 0 0 623905.1265 0 515907.3456 798481.4734 436803.9792 0 0 0 0 0 0 0 0 542251.8277 0 0 0 0 0 0 1791463.886 0 0 520263.7639 0 258635.4006 0 0 356146.1638 0 488265.6489 0 0 309403.1368 0 611325.24 0 376060.7089 0 954429.2307 844153.7778 444322.2174 0 542846.5568 0 710195.7061 0 0 0 267831.5749 415035.0522 314486.0973 328530.1591 0 0 0 0 0 0 0 0 497361.5819 0 0 345670.8191 677199.1006 295629.464 473651.5072 441607.8063 0 0 659279.3509 676760.5113 765871.6036 574387.7971 0 997324.0615 0 0 0 576416.111 380827.9011 387952.2864 366376.1916 612980.4232 799838.598 1702000.119 475914.6105 0 811759.9187 522679.0282 549628.5945 0 499181.1463 331937.6814 763035.6226 299524.2571 292759.0501 0 0 0 0 C06681 Mitomycin;Mitomycin C M+2H Unique InChIKey=NWIBSHFKIJFRCO-WUDYKRTCSA-N 168.0711 256.8 4 168.0757_11 0 0 58851.66228 38616.70901 95998.01846 30474.37383 33830.09092 0 39875.36233 67972.48886 100903.273 0 0 41088.35963 116126.0951 137788.4906 0 6714852.857 93407.03962 112186.1886 135417.8367 47569.43845 0 29736.61414 143970.0383 127636.599 68618.93652 127972.7933 119041.1625 60376.64234 61744.93927 130908.2676 15420.34061 101928.4581 65485.27369 0 152275.9742 0 123058.5459 53384.35451 64523.73035 92069.52592 36282.02644 110333.3153 139638.251 104632.1934 126055.2407 0 67103.29518 459047.5341 290025.0792 496808.4731 470752.0762 358410.1251 379045.5885 264981.7241 329823.2718 369999.5292 0 526614.5852 694006.2061 250110.8895 229136.027 561484.1878 213179.9746 329844.7528 113159.4985 390870.4239 332033.2324 0 0 214773.0021 204562.6752 299775.7138 119232.5938 257867.2322 0 0 0 197211.0336 0 134010.6307 92571.29323 0 0 0 94035.43503 0 171619.4845 0 0 0 0 0 100036.3543 62868.28963 287245.4438 167430.9258 140478.9467 143250.6213 0 0 141290.9891 0 0 0 167239.6242 0 154255.3018 0 0 0 0 0 0 0 0 0 0 142843.7572 194635.9948 0 152932.682 0 0 0 0 4307562.059 0 0 156546.5235 0 0 0 0 0 154430.4784 0 0 0 147126.7878 0 145942.257 146468.8862 0 0 108744.8497 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164475.5392 0 50357.12764 0 158864.5385 0 0 0 0 0 0 0 0 93823.37192 130155.9141 101062.5405 4044081.931 0 0 0 13103.45068 138806.4332 0 0 164924.5641 88314.21659 155632.6456 163463.8753 C16396;C16397 24-Diamino-6-nitrotoluene;26-Diamino-4-nitrotoluene M+H;M+H Multiple NA;NA 168.0757 11 3;3 168.0768_99.6 0 6383970.679 707467.2918 851012.8658 17256333.77 17547572.82 180960.9418 1764801.027 1562452.254 4536043.422 1296894.479 2512807.598 0 2085914.38 12966500.5 842955.531 343371.4804 739967.746 1936877.101 605034.9449 336443.2723 658660.0581 1678518.89 2632708.51 16971693.47 16995855.63 830865.3265 1607883.394 1275070.299 0 269208.8447 497139.9494 12695.97006 1598173.433 426999.3772 532994.6447 1050903.11 0 0 97156.06354 0 196679.3843 3041142.596 762720.5374 16565002.06 16902212.31 1089871.189 1121708.623 6724483.784 7694352.111 1785362.838 2298505.698 9544523.966 9826442.335 2567274.33 3032690.667 1158806.362 392145.2226 356848.8414 982020.8765 604530.6693 7884349.908 28076126.28 828633.9945 1709327.641 529855.9592 549726.0003 1318196.396 103690.8484 1965743.371 911387.0501 1247501.952 9016248.568 8953876.897 514269.7632 987869.0609 1311873.533 2372414.371 96397.60569 424941.5943 251225.6353 420563.3999 217547.8562 835551.7958 504805.0221 478154.5481 187943.2254 403536.0564 1536821.112 494228.1335 238366.278 878139.9532 17471332.39 17036848.91 1666892.496 1803285.766 7114726.79 7061399.924 1612072.969 1718557.452 8262088.906 8061743.797 1317544.222 0 1149145.753 267721.3984 0 525658.1597 967578.5198 1058554.554 0 29631.23493 499901.0023 984338.2845 633256.8939 1795553.358 1128966.557 1281089.781 1644513.233 788115.6629 7943224.45 8043425.04 2879601.163 1072294.58 122422.1795 31390956.7 496100.5695 763000.6971 6465799.265 980971.0915 716849.641 1038900.614 915310.3485 0 2911457.224 409322.7434 1427579.451 1788564.491 2433808.483 3099923.225 15320327.39 14449969.82 1548778.75 1542877.296 7774020.845 4572360.316 1715930.676 1765045.77 5941445.169 6166633.862 1150567.592 1061746.857 8898029.577 1291355.828 1182123.543 1062261.751 882944.4116 1831829.591 1034305.138 0 1645718.884 1367537.983 1233827.085 3007016.473 35531587.76 1774540.666 2301946.082 5914399.389 5879561.581 1031940.149 928905.0216 1360551.49 1244451.51 1596559.638 1258443.872 1238828.963 1042681.148 1757546.923 1191465.972 1611734.574 1158929.784 1078408.189 964482.9311 1099909.721 1127884.28 10143648.38 10483498.46 1707938.853 1737948.532 5242880.999 1280293.378 C16396;C16397 24-Diamino-6-nitrotoluene;26-Diamino-4-nitrotoluene M+H;M+H Multiple NA;NA 168.0768 99.6 3;3 168.0904_44 8884563.563 13579218.7 7836149.158 7639028.977 2165482.923 2654593.693 883970.2895 800356.1757 972223.1357 4685507.972 3754876.046 4846782.092 8029567.964 5791901.086 2598725.799 6748406.439 7541654.999 1109788.783 1635115.304 2346310.837 4418586.72 1315822.186 3203675.137 2449645.01 2083314.248 1576504.855 3933444.821 3834078.879 4867275.486 1302060.08 2686559.621 7358887.658 5452005.013 3708958.041 2779707.163 8553143.427 6840071.381 4277476.991 1289389.741 1563866.552 358943.9409 3358044.978 2908725.113 1631575.388 2149437.97 2354887.687 6592093.008 5992120.697 10486667.71 9591558.782 6757556.109 6657051.503 3814955.006 3310596.664 3386995.948 3007452.875 4110902.495 5602331.582 1873180.424 8889649.13 1888055.506 2430434.32 1604782.737 1826726.578 2249452.818 1557425.328 2307451.343 4443701.159 2629285.111 3310193.03 2406642.711 1722982.497 3129026.655 2542874.154 3530744.115 2611153.107 1781580.266 2276505.04 2549438.663 5754861.731 3391265.48 2467945.132 2617197.556 16122724.85 3021943.783 11815451.26 2647468.786 3639527.418 1716043.543 3753281.161 1962713.76 8106943.835 3460388.944 3288617.216 5776085.58 5652810.363 8386177.241 6518087.802 5029083.74 5096664.032 2735743.207 2611283.57 4224244.269 1509520.741 10363840.17 1941607.103 1890757.418 1385450.377 2237694.142 1862441.151 17246888.55 1711629.764 2778627.146 3457866.078 2965107.447 4710385.548 2491476.163 3878481.415 4856935.793 2138790.164 2543502.744 2444126.313 4889383.444 4340837.974 8048756.866 9419696.331 2061034.007 1891983.313 9336148.251 7811221.204 1750947.326 3116723.998 4809402.044 2724636.654 5957085.874 2493568.624 4287441.525 3802964.112 2016804.699 1825556.022 2748962.486 2808872.239 4255420.654 4536864.103 6837040.368 8783817.517 6867891.82 6671088.683 2807766.587 2876920.075 1782142.508 2098524.974 1827981.823 2214662.811 2278051.213 2429978.478 768296.445 2131135.123 4334938.34 10312078.43 1450365.329 2917735.045 1418104.796 5274892.33 2238529.946 2969225.3 3882665.086 2306475.939 2406865.055 4965872.571 3911140.498 3234987.162 2930469.319 2723852.964 3768822.906 11996038.96 2032112.146 2707384.256 2717813.294 6040415.466 3238911.571 10821526.01 2567695.974 1446195.869 2392239.019 3532056.092 3202218.169 5943434.715 6320064.619 9233043.996 8064182.386 C06522;C10745;C11807 Strychnine;Veprisinium;Veprisinium salt;Vinorine M+2H;M+2H;M+2H Multiple NA;NA;NA 168.0904 44 4;4;4 168.093_45.9 9238153.25 13938657.61 7937810.001 7383752.926 1280217.599 1027459.526 876537.3033 859974.3687 851598.9548 5025143.569 4054557.818 5236566.759 9643140.331 5842918.72 2598721.363 7349680.427 8032170.826 1188314.365 2015901.32 2552203.95 5194851.532 1384062.311 3398468.534 2605191.794 814323.1528 794012.7741 3986855.688 4164712.747 4923064.793 1016954.113 2927430.959 7936772.192 5487444.923 4221934.538 3339793.094 10115042.48 8207226.746 5122650.385 1324483.55 1407152.011 205641.9024 3504935.936 2770998.287 1557834.239 854815.9344 760253.5388 6868551.324 6773731.675 12197380.08 10761867.94 7544965.031 7222288.922 1725354.668 1648700.319 3710578.801 3159905.366 4375005.95 6246135.1 2123071.857 10240870.03 2258592.41 2592239.96 1752775.515 1961256.713 2462323.994 1669615.791 2303383.654 4787129.267 2847856.906 3535066.4 2452940.928 1783856.516 1556110.992 1567564.033 3672082.255 2811034.594 1666187.96 2530209.991 2578226.688 5926630.692 3638894.123 2649826.229 2771804.647 17221504.07 3387912.072 13488206.4 2961416.538 4040789.5 1707121.721 3721856.157 2041535.861 8707212.365 1900700.402 1963982.889 6440951.148 6472840.226 9128615.574 6964892.897 5876306.227 5480454.485 1376178.589 1320117.729 4556124.708 1631053.898 11568098.82 2005805.784 2212625.972 1569082.776 2504287.998 1933841.95 18781284.09 1755797.344 3173904.626 3677790.841 3121409.166 4996266.244 2623173.937 4013494.477 5095076.537 2155269.639 1232215.852 1319646.839 5459109.742 4783752.506 9862757.261 10922494.01 2236139.33 1951141.11 9858378.368 7474079.405 1870087.08 2915132.405 5485256.91 2689351.302 6227625.686 2699455.218 4588325.412 3793934.465 2184710.942 1797812.716 1562394.691 1465136.448 5031387.909 4806648.4 7220548.427 8525510.085 6670310.304 6119867.976 1343544.756 1370915.862 1792372.631 2167509.014 2019876.628 2306926.386 2381756.597 2755274.592 1446639.723 2469524.886 4333789.657 11048955.93 1842058.644 3090669.888 1855420.087 13179049.88 4652562.193 3294366.913 4224747.369 1429129.088 1273299.375 4996989.275 3931231.64 3446415.937 2968534.685 2884068.138 3826872.714 11759585.78 2164220.987 3068482.747 2731796.784 5986959.164 3344837.577 11195164.47 2832987.511 1595833.831 2545926.926 1723580.695 1710006.307 6083684.527 6277329.07 8627886.45 8992300.834 C02057 Phenylalanine;alpha-Amino-beta-phenylpropionic acid M_[+3] Unique NA 168.093 45.9 1 168.0963_52.3 3093271.733 0 0 6230046.915 1856326.737 2156173.705 775178.0886 1300426.397 2132817.62 2331216.356 2894849.749 0 0 2331108.835 1114871.607 2211939.817 1303934.157 1731344.186 2974100.657 1311531.114 0 3467107.364 1752302.353 1569088.451 1754203.348 1742415.242 2286765.281 1718589.115 1434164.544 544959.8449 1319415.279 1371608.368 1905787.479 0 1174909.388 0 1108460.532 1817323.163 1739600.801 1359968.467 1358673.368 1476766.81 1256956.333 2014790.532 1784092.801 1995725.61 0 592517.2911 0 1230909.095 3443526.147 3084563.15 2351062.899 1874909.138 1804719.918 1667991.831 1044795.409 1031821.247 1623569.027 1253971.877 1476759.375 1197243.05 0 1295115.007 1675225.801 1050415.092 1234905.53 1057645.057 6147767.106 1102731.233 1416722.271 2220111.233 2324659.234 3243666.622 1339104.971 2506107.965 1510594.17 924524.4214 1622782.287 3683904.901 1295859.036 1560415.471 1578116.177 1586668.689 2591393.601 2601921.927 1231723.102 1261885.044 1446014.337 2007703.904 2550576.913 1985208.01 1319648.495 1216028.336 2485444.493 2239027.325 0 0 1629005.064 1804874.595 2790749.764 2745134.388 0 2190651.341 0 1607775.874 1826891.394 2904283.599 1316455.933 5434973.843 0 1342401.166 2606138.943 1825083.65 1638822.652 1831316.346 1509393.695 1703590.235 0 1489873.033 2611590.366 2293571.673 1276755.062 1148322.637 0 1424287.464 1288534.681 2613178.699 0 2975154.94 1749891.819 1459997.617 1223661.763 1902882.2 1893509.118 2645077.336 1501229.564 1800708.829 2209605.99 1176488.214 1257410.104 2191924.104 1226498.82 1995190.779 0 720079.2429 1246973.47 134044.8216 2654369.214 2420182.365 1393738.814 1283748.264 2322579.298 1652381.705 2364176.134 2086214.894 1617032.431 2010353.198 2227095.966 0 2488593.534 2132206.843 855784.6204 761346.6091 0 2003097.952 2034892.88 1864752.271 2335915.189 2460196.946 3869034.212 2005879.536 786441.9535 589351.3686 2634393.379 0 1793670.069 1050177.08 1170665.935 2281426.119 2406020.254 1478027.083 2323147.324 5802743.065 1863980.599 1491217.512 1619464.544 264257.7629 1164541.651 696266.5033 0 - - - - - 168.0963 52.3 4 168.1018_37.1 8832792.337 1062929.093 8890627.659 6504292.87 0 0 0 920841.8616 5394448.18 1743523.757 10675856.6 9694218.853 0 0 2256356.165 1336809.67 2682795.336 0 3377078.001 1435875.725 5550971.658 1037607.278 5771150.85 13620874.42 443087.7895 409655.2435 13803584.44 7859752.141 2628531.605 0 4277412.089 1137869.479 2571742.258 25168579.35 0 0 8534406.74 1446532.115 735589.2363 3488980.116 2295923.39 3654261.487 1443722.13 0 259466.8668 404080.8771 9887557.083 10837642.48 556159.9083 1846097.305 12858445.29 10428327.18 1318357.684 2044425.601 3174806.471 2316502.738 5012124.397 3271584.049 711766.7592 5213356.635 3397773.072 3279946.148 31728993.33 1252781.008 2721951.526 2472163.483 1988024.442 10708075.75 1991030.729 1365634.499 3722711.07 1031084.608 1376942.294 1351187.306 2393001.064 2685823.34 4175134.662 2799656.322 1615682.17 3024460.412 1400144.011 1734048.442 4903711.585 6456242.523 2012531.52 1251335.002 1947970.125 1887481.471 2638106.696 1316099.83 655282.72 2615190.036 1616294.353 1659278.355 13669056.24 10486531.61 1711160.037 1740854.722 15099631.01 14039511.93 1549480.872 1347943.595 2551938.444 5392699.07 3804505.207 1872052.332 1301031.59 2680137.806 2052387.111 28575945.07 2715590.461 829970.9319 2708235.578 1926227.066 2549205.474 4582036.013 438730.51 3117099.571 1954796.784 1727177.533 1524208.223 1579139.845 1129681.913 1752969.554 8102602.551 4910806.781 2481754.55 3124885.914 5588014.29 3595345.458 1903204.26 3654540.02 2631023.771 390037.9102 496901.7508 1508731.931 432850.0742 1797297.421 305742.6665 2780555.184 1620738.598 1287985.205 13710113.44 13912723.39 1788224.022 2204896.449 13083149.2 16579611.34 1369913.329 1253199.437 1870143.988 2496518.561 2661796.671 5217420.919 2773802.109 1435131.743 570525.0095 516458.7287 2450136.959 2327705.926 1104704.42 2681804.038 1468811.462 1421305.766 4940398.723 2301147.341 1797537.657 1746130.981 1500383.88 1803324.491 2971907.125 2207123.278 5603828.105 515066.726 6711252.178 508818.6389 627905.493 3023326.166 532460.2015 1412303.65 5787691.23 5710792.734 2375017.903 1569668.515 1225800.404 1579819.83 1361402.817 16050373.45 14454604.13 2272257.385 24264358.68 C05587;C05587;C05587;C05587;C05587;C05587;C05587;C05587;C05587 (-)-Sympatol;(-)-Synephrine;(R)-Synephrine;3-Methoxytyramine;Epinine;Deoxyepinephrine;Metaraminol;Synephrine;(-)-Synephrine;1-(4-Hydroxyphenyl)-2-(methylamino)ethanol;25-Dihydrophenylalanine;L-25-Dihydrophenylalanine;Ethinamate;Phenylephrine;1-(3-Pyridinyl)-14-butanediol M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=DIVQKHQLANKJQO-UHFFFAOYSA-N;InChIKey=DIVQKHQLANKJQO-UHFFFAOYSA-N;InChIKey=DIVQKHQLANKJQO-UHFFFAOYSA-N;InChIKey=DIVQKHQLANKJQO-UHFFFAOYSA-N;InChIKey=DIVQKHQLANKJQO-UHFFFAOYSA-N;InChIKey=DIVQKHQLANKJQO-UHFFFAOYSA-N;InChIKey=DIVQKHQLANKJQO-UHFFFAOYSA-N;InChIKey=DIVQKHQLANKJQO-UHFFFAOYSA-N;InChIKey=DIVQKHQLANKJQO-UHFFFAOYSA-N 168.1018 37.1 1;1;1;1;1;1;1;1;1 168.1231_23.2 2565940.567 216778.643 0 0 1945392.47 1307050.597 3749678.215 1603468.294 0 1799780.792 2617760.164 2187369.819 2590768.033 3443345.61 626393.2362 3744846.171 4929786.47 232854.4604 2384044.881 2616636.832 2868023.696 0 1497356.805 0 1510736.035 1669342.406 3232595.934 4913971.924 4436416.362 872145.2172 4327994.967 3459448.761 0 4194439.013 0 0 0 2160122.312 2055940.211 0 1993971.5 3189418.386 6318481.344 3019045.431 711551.041 0 0 0 0 0 0 0 0 0 2724981.79 3174635.213 486553.4822 0 0 7140627.499 2292796.144 2448547.975 0 1457426.405 3248320.513 3151167.769 1878106.205 2316219.023 6592525.673 1668890.982 2116500.942 2576308.102 1615729.148 0 2494912.427 2157057.36 4012399.292 3045517.926 4088327.114 1323910.533 2235906.579 4230844.266 4686617.978 2416544.809 2359665.345 0 1840791.461 2031373.08 1838191.824 2839140.616 1461443.513 2350206.231 1416938.321 1898101.128 129511.6082 0 0 0 0 0 0 0 1297238.253 0 1680052.23 2259334.933 1465695.914 1011086.167 1599112.885 0 2124573.87 1381278.439 3143806.207 3996073.446 3270062.117 4031358.673 3403565.114 3893177.995 4358914.701 3343089.752 0 0 2406172.727 6277587.156 2140159.299 2403559.654 3297458.343 3428132.985 4565075.031 0 3748259.394 3898549.119 2602652.371 2719808.374 1239027.497 2504538.967 1307678.321 4340221.88 4180514.348 1980600.238 251188.7236 1226778.059 0 0 0 1279277.086 1263359.919 989527.6318 1157219.947 991615.7828 2315225.966 975087.15 989393.9108 1260027.805 1458778.515 2318913.015 1286190.899 1378305.44 3783970.679 2656243.743 2014199.107 2607875.221 985102.7357 938042.6566 958529.3524 1741903.62 1983151.03 1289773.591 1067767.129 2042684.86 2538856.92 1345084.297 1616838.552 2680109.573 2091256.542 2194668.427 1920766.601 2049973.648 978002.8238 1867317.275 961366.2618 2544297.223 1182493.816 1297665.314 1356938.051 1418069.391 1304279.941 993129.5683 986262.1803 976542.8045 12700591.57 C00114 Choline;Bilineurine M+ACN+Na Unique InChIKey=OEYIOHPDSNJKLS-UHFFFAOYSA-N 168.1231 23.2 4 168.1384_11.4 147570.8857 152574.6402 0 76699.8576 50997.18888 63129.19696 84077.52965 2874646.986 0 0 0 0 6031980.312 257964.8782 54292.06944 75791.67974 0 0 164698.8471 29776.25114 0 67558.27054 77092.94628 0 0 12947.33177 0 49754.21388 0 0 1179091.265 42106.53715 4012523.423 0 0 0 0 148961.8648 0 0 420356.0082 226972.4147 0 0 0 0 0 0 0 326692.5845 215345.6545 0 247327.5545 349498.3464 253514.4738 213403.739 260924.8782 0 482685.9533 0 295430.0938 127985.3941 0 829811.6716 847271.7825 412229.8522 375499.8513 311537.5196 121270.4186 178934.7386 171587.466 240741.2896 185142.2125 200515.0578 96209.52907 164122.7388 166012.7786 206008.0164 5345567.365 232439.2092 80216.62151 210434.096 5718497.362 0 297622.0897 720335.2056 216969.4639 0 49161.63385 69414.22706 127603.6668 0 146207.9809 145509.1262 181233.4223 72110.78817 38890.23192 410046.6801 242570.6569 327015.8796 331129.7695 506763.7963 464876.9831 205008.5159 0 522938.7975 0 501799.5087 404083.7202 0 0 775172.5827 0 0 467728.3594 0 0 303873.4316 0 366105.1023 432908.5695 408777.625 328796.627 0 0 0 408587.194 0 0 416184.0805 308909.676 0 204921.2956 1236447.216 447365.3311 210346.3971 369210.1444 0 314509.9449 349604.4788 291195.2369 538255.4057 242233.4051 304264.4692 211793.527 59133.63139 52631.97933 43596.63994 31296.34282 58862.80376 3017618.761 57190.88137 0 61561.86768 85450.24247 54394.95275 0 72076.8311 130908.1422 0 3574309.973 0 4042106.218 3422632.903 4898752.989 0 88868.86 55046.71001 57435.50277 221093.7447 64784.162 56424.28175 65615.42753 71537.05409 0 0 49609.6753 0 52801.11244 62562.17688 55400.00233 0 69824.34657 58667.73273 54706.2972 71225.53076 0 52529.30095 58513.71517 41308.0212 0 - - - - - 168.1384 11.4 4 168.5398_110.8 0 0 0 0 1914043.609 2060829.72 0 1060374.906 0 1806211.363 1527139.351 742596.8002 2324797.51 1213287.183 0 817888.9197 760852.1149 0 1362435.808 0 1416516.317 2409812.119 617136.6548 0 2955157.536 3018896.351 0 946735.4559 1036502.56 0 1503798.144 1019016.205 688026.9147 877565.8592 1185134.341 1476588.457 1248420.217 1110710.541 718285.2499 987794.2531 1417746.484 1417330.823 1675958.362 772870.2707 3289955.324 3264533.289 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3570741.758 0 0 1115432.229 0 0 2502674.606 2312314.961 664873.1145 526467.2279 1190007.011 1406332.786 868810.7843 753396.0481 1102559.162 1318074.996 2003388.958 1170649.399 1398948.545 1509152.498 1092738.469 1551922.265 903969.3257 1031227.727 904813.1264 1690843.39 1014836.854 1156018.146 1971973.774 1919451.033 0 0 0 0 433029.9524 0 242146.8227 211177.5052 1456033.841 387062.7235 1210152.486 1137722.012 2078860.512 1335306.49 1390491.632 1160654.284 1793957.151 869896.7201 2343793.799 2199726.647 850420.0121 861206.2665 902877.204 1058218.761 851849.5688 884287.3507 282784.9015 632167.1279 1173010.484 1076066.561 1853508.779 2839955.484 1014993.12 1425619.66 3666278.596 2786073.95 2736963.22 1356053.915 2425189.487 813331.7586 2967658.142 986574.0617 1585821.871 1550494.09 1780995.275 2294979.891 2309679.777 2150339.152 0 0 0 0 0 0 525208.6911 473887.4616 1430637.583 696542.0192 354921.6215 466661.7692 1283330.799 2139855.769 902485.9086 1304363.801 668246.0863 1174120 2655996.682 3192973.39 3051813.658 1949704.846 1307182.967 1955430.61 804630.1388 198318.9717 891709.5432 2523988.069 2549990.069 954279.104 524156.442 1881357.063 3376408.959 3784081.589 2587529.409 1214479.478 3186041.725 1696385.945 2417462.699 1315213.673 1139991.443 692375.7668 1383003.84 1513546.202 1393395.509 0 486318.379 0 0 - - - - - 168.5398 110.8 4 168.6827_96.3 0 0 0 0 1914817.801 1945038.561 0 181920.9859 366617.0491 544715.3516 596055.8488 0 0 722268.5704 176576.4778 718674.2144 274234.5009 70080.4762 252775.621 220187.349 745596.2098 1275530.216 627608.6238 244818.2782 1838924.442 1932543.1 85330.89145 526425.9728 498754.8058 523423.4948 347187.6969 577827.6268 352141.8667 124425.6521 514194.5988 97613.92442 353784.0676 443624.6675 273725.092 431683.5571 248692.01 853811.2059 1032155.063 1047060.196 1914182.372 1816909.591 0 0 0 0 540840.3789 573176.7036 605334.3746 636841.746 275787.4521 0 343222.2761 0 0 0 0 0 725370.1216 0 1551656.399 0 0 387625.0616 0 0 376126.1555 861343.6617 610243.0268 566724.4832 308316.7228 598353.7152 341184.3073 247466.1349 330183.5629 315969.8724 528061.5599 301023.5135 636023.3238 386974.386 391728.0796 0 278931.5696 292865.9962 503034.2413 829111.1442 415923.436 545466.1941 1664863.437 1691353.083 533972.1774 583294.5224 0 0 0 0 489479.281 469557.8753 364059.2204 0 0 423965.5498 198404.6222 301367.8063 493113.8927 317200.995 356676.989 457276.9677 1692341.718 821338.5724 86004.3479 409658.3632 198518.9412 739672.2934 544769.8475 346767.1529 418780.2893 398443.5593 349329.8924 173080.3303 325139.8762 681047.596 338482.6925 972175.2191 422753.1385 0 1672829.343 110779.8559 518104.1422 281792.5042 946266.7464 608436.6444 377165.0082 766487.9769 1245082.064 1317580.269 1809011.127 1927918.672 0 0 0 0 0 0 33585.71826 33509.65828 844181.8418 0 0 0 760850.4397 828041.7546 425148.0555 332484.7234 0 0 1416223.497 1538168.939 0 0 0 699237.9082 382244.3107 17128.78017 0 1383914.554 1447676.469 903180.7471 83138.60361 707965.8904 1287939.853 1572981.95 1350263.329 244247.0581 1093843.827 1049556.421 853589.6347 651958.5466 581569.9536 1185410.989 1078279.116 1003571.656 870260.5654 0 0 0 0 - - - - - 168.6827 96.3 4 168.9195_31.5 886620.5052 1182723.078 530206.022 703212.958 181936.7346 560334.9141 373766.8229 1677281.555 2434971.215 192841.7458 1344278.09 0 664544.8544 868929.1095 1684624.015 1237769.795 2803215.549 831813.3089 1364798.238 0 83545.5066 2449857.299 159505.5352 1468390.517 74012.83819 1524711.979 192749.6881 250452.0163 0 0 0 2556983.362 564551.885 666598.2543 0 129178.9959 1426330.021 1080082.169 0 0 1995925.285 1563054.684 1688254.97 1240553.477 0 72586.47533 912344.6882 0 0 224453.6654 956735.495 238921.0902 236199.8511 149379.8416 1024790.345 453814.4031 1937501.991 1396496.284 1904515.18 0 277342.8766 418330.7546 419908.8414 396645.8734 1476824.789 1140394.694 3100264.796 1556085.169 902439.397 413950.2622 256487.8494 251324.5659 212708.389 112189.6495 898466.1014 2739545.67 411624.6247 286898.0204 240651.0517 339410.0459 381763.0668 368661.377 407873.6846 731716.599 289805.6925 0 539396.907 977097.157 1056984.361 441511.192 192045.2513 407045.6494 1388871.631 1468438.034 288870.3447 172579.8317 209696.36 260002.8237 303899.2088 282542.4724 291143.5087 199401.8785 1380656.333 813439.5156 767081.7541 219503.1199 553348.094 932873.2391 2762879.1 444690.128 893759.7248 256664.9436 936144.5086 542822.2412 492070.0177 472338.58 230102.0147 273031.3976 610007.5293 514799.3917 335238.8067 237606.0433 0 565378.8871 640588.6852 1621809.212 485438.8176 3005314.807 0 1348405.777 491111.7438 800079.7263 803396.4747 1262253.925 3254447.867 409010.2753 412312.3234 548536.9712 1067230.493 690137.3241 264532.8039 406694.0639 274118.7582 227924.9966 349974.6791 394021.1816 451252.457 310030.0188 243732.5026 259196.9114 502790.0376 661564.8029 386174.2214 1565493.707 772528.8952 1030545.659 454976.4426 0 582666.4607 1125412.06 4035597.233 582650.5224 231051.1881 537742.4809 668893.2368 553755.433 437363.8157 1074737.805 271216.5205 567645.1369 522256.5554 798125.2862 461288.2781 1027698.546 623295.3322 1036916.732 571720.5622 451395.1049 1352045.765 557734.6972 759085.4639 983152.0381 659535.8564 790361.2052 931893.3779 572246.5264 371607.6707 469117.7062 383342.5154 565069.5064 625468.2548 - - - - - 168.9195 31.5 4 168.9486_49.3 817376.971 5054049.066 2774367.166 2614342.982 912552.3703 824603.091 988470.4071 2153708.008 1030256.399 1531054.437 2237283.307 1262869.214 4172936.935 2019486.896 2027215.141 2723222.82 3265821.764 2815295.57 2885058.299 1959399.318 2662593.897 1894977.394 1322973.502 1298904.112 1080804.439 1195644.59 1450698.48 2478258.098 1895418.203 2461755.931 1459105.063 1474302.756 1906749.15 2360436.134 1716565.174 0 1177140.138 1774687.893 1708420.15 1695644.696 1750617.674 4029006.976 3576491.065 2906508.521 1373177.125 1339588.911 1562304.651 1768559.1 3060370.493 3796698.221 746930.6452 1728939.256 717093.3038 1296750.392 1299298.301 3656933.89 2431495.485 1998836.576 1413486.848 1003327.217 2314169.727 925669.1748 2500944.135 1727955.117 2465332.769 1637206.474 2205802.747 2614095.63 1853275.926 2746081.399 1060879.448 1729925.006 1502177.503 1698207.487 1218644.062 3973354.32 2939849.799 1548745.2 1868671.356 837310.2368 1160995.673 2969257.385 1902157.853 0 3310403.223 0 1703337.686 2147223.939 2412849.496 2895084.923 3044441.92 3795751.149 2426119.252 2208530.079 1023886.689 788680.7907 5188716.049 3138656.171 1391852.947 932481.161 986279.2928 989336.4999 1736710.332 1535868.114 976305.248 1312323.295 1140508.775 1569375.468 1437205.475 0 2594780.227 4739279.505 1573902.592 4140847.225 1499390.687 2674650.292 2887749.625 2408557.851 1620144.679 2105738.608 1348354.967 1267969.245 1582424.602 1755031.466 6070481.382 3692763.012 1471089.656 2777619.94 0 4438797.63 2554927.941 3010446.925 1819833.983 1165148.181 1263828.213 2626196.989 2380674.613 2091739.766 2621638.652 2306709.579 2070018.412 1770430.322 920663.2981 1566452.865 3428678.906 2826428.317 1187516.745 989222.6652 933753.1623 1152175.875 2345073.338 830471.4813 1323099.927 1222914.476 1949422.278 1869077.701 617117.8392 1494363.573 3659903.683 1436079.944 1085363.165 2468259.979 2005407.296 1159177.89 0 1746520.295 3205133.051 1568290.762 1543438.62 2412459.366 5381395.301 2283741.859 2003044.284 4727495.586 3506533.832 0 4554135.955 2754381.296 2456505.868 3306643.887 2435456.158 1167955.775 3146348.044 2842954.63 1918557.998 2446573.494 2108391.48 1122138.114 995282.5542 2838367.775 651565.9046 - - - - - 168.9486 49.3 4 168.9608_156.1 795449.9154 0 523969.2084 1207510.629 0 0 965561.4954 1279671.928 0 2244859.21 0 1715445.518 2573984.553 846264.2067 1855819.797 0 2324834.03 1788778.731 1643656.642 1492597.378 0 1877689.39 1849206.202 1961410.935 3342713.787 1546698.262 1402048.704 1931440.353 2123144.62 3604386.149 2016427.031 1196824.267 1833595.691 2317262.515 2866116.559 2501443.025 2135630.641 2398489.61 2242944.289 1810319.986 3005381.377 3000218.438 1979517.272 0 0 2722034.129 1389266.95 0 2339240.023 636501.9335 559438.2731 637839.8872 1163466.461 1491398.553 656615.5429 1111748.726 896439.1493 870797.3907 796077.4439 785542.5591 1546677.927 1569939.257 732760.4633 2654503.92 1303528.676 1076927.335 544076.1644 957703.6596 0 2689480.995 885141.3838 1733319.64 1386296.114 826033.4853 0 2004126.052 2029586.71 4338992.889 2797709.62 3439926.501 2820871.928 1968911.747 2268686.445 2560387.175 3164749.322 2204160.717 2872174.156 0 3113800.116 2370795.257 3614382.068 3306658.548 1900569.497 2212587.354 920649.7564 863115.9834 866958.9817 604614.6451 477425.4577 558881.0191 154046.4965 477832.1153 1093348.681 5571775.926 1120072.732 1982347.684 1799699.643 2021126.396 3637116.405 2545727.769 1160147.373 1699667.874 2070878.521 2698140.581 8504392.988 6377060.214 3278828.824 1866050.611 2948937.832 1770130.491 481408.3988 419575.7377 1851728.116 2589223.443 2188881.352 1055375.606 1831620.598 2186356.269 945226.9757 1336535.625 1823845.691 2302497.757 3323674.848 3509658.617 1062642.691 2569293.212 6230831.235 1115520.871 2731314.897 2512115.078 1054216.731 946753.2773 292568.3443 829827.8549 447593.0467 623642.9486 422796.7102 503594.8341 444823.825 3936345.934 1388606.095 6231935.977 4045416.32 5174019.805 2155915.56 2080688.368 1607413.82 2270821.238 2039103.437 960014.4798 2166693.081 2173246.649 1319662.059 998836.7007 1413000.953 1481571.084 3526565.777 267780.4178 4292564.093 2084506.582 2694357.811 1386270.187 2577673.753 2007050.969 1460541.372 1845871.355 1310314.552 1931836.608 1764321.547 2625042.653 2070002.598 2098683.021 1628240.662 1120213.395 2465412.645 1988140.012 1834966.253 692731.0275 583328.4965 418827.6753 667258.9987 - - - - - 168.9608 156.1 4 168.9609_263.3 806302.2311 600536.5944 456470.985 835645.3969 1566175.551 2087327.088 2265837.542 3277674.23 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0 2454845.171 0 0 3656184.036 373214.5744 0 2619507.505 2056204.849 2274713.017 1918403.702 3514718.985 608675.1549 1907964.899 1566461.983 1535131.027 1352194.401 0 0 2280051.622 2884943.458 3012343.052 2445912.019 0 0 2873735.865 1208072.287 2518049.175 1644820.77 2136762.511 264106.6563 1329174.328 2394528.3 2397558.051 1553662.528 2295735.016 2425911.053 1521309.475 3005754.232 2292147.564 1354739.889 2225389.102 2847543.422 627225.1045 930518.3952 2420898.838 2226976.351 0 916300.7096 1127325.389 0 0 0 2275462.7 0 0 0 3270052.248 2124586.1 954406.3505 855371.6197 2492784.043 3126480.584 2310576.87 1406322.661 778770.0385 0 1682611.304 2379143.144 3474945.359 0 0 1438525.231 2404415.021 1871552.786 2219157.915 1694805.686 2399357.599 1722846.711 1861830.712 3429662.412 2385995.408 3655413.889 1240792.958 3195576.727 726806.3037 1804608.642 1649080.152 2260397.889 2585788.897 3868568.746 0 1913884.611 2124070.024 - - - - - 168.9609 263.3 4 168.9805_147.6 274025.6981 0 0 0 0 0 0 249140.0501 0 0 0 327076.1818 0 0 225584.9294 0 0 0 0 216395.7454 0 0 0 0 239719.7637 253875.1535 288384.8809 0 0 0 0 0 0 0 259408.1035 227076.3768 0 245665.5853 232304.7141 251067.8612 0 0 0 0 0 0 0 0 0 0 0 0 581987.887 250017.1561 348404.0513 0 1073614.369 0 0 0 0 0 0 0 451744.5813 343765.2546 345566.9497 0 903597.7079 0 0 0 161713.0183 235997.2802 146389.7128 119742.0928 0 0 0 0 548708.4085 468700.6644 0 0 947465.0536 0 0 0 155477.582 135177.9187 156759.6573 0 222130.1692 166281.7293 0 0 0 0 0 0 225879.9394 280823.4529 0 442347.3623 101965.7801 212850.3097 0 0 341311.8442 0 0 274289.8573 0 0 153248.2507 0 206656.2829 233795.7408 0 0 215414.1909 234602.1033 0 209596.9916 0 546503.2183 0 254954.4248 0 0 412218.7291 0 0 0 0 0 231535.9873 0 0 0 256467.1874 167252.967 1373359.75 0 0 0 0 0 186231.6891 254868.505 0 0 159138.346 362659.1755 0 0 0 0 0 200238.1411 0 0 0 0 0 410075.2764 0 196686.7194 317759.5151 0 0 0 167951.4888 0 0 0 0 0 0 0 0 0 0 0 0 465676.2103 0 0 0 0 0 C05528 3-Sulfopyruvate;3-Sulfopyruvic acid M+H Unique InChIKey=BUTHMSUEBYPMKJ-UHFFFAOYSA-N 168.9805 147.6 3 168.9898_110.7 0 0 0 0 0 0 167013.0744 1222580.775 623472.5887 0 0 0 0 0 0 0 0 0 0 399908.6516 0 0 288157.6099 0 0 0 962948.3402 0 0 0 0 0 0 0 0 0 0 0 258318.1212 118871.4878 0 0 0 0 0 0 0 0 0 0 0 0 338528.4651 347034.8267 0 0 0 0 0 0 351032.2156 0 0 224221.5843 0 283537.9861 226296.265 0 554829.3809 0 0 1084359.611 267485.2509 187404.9667 291243.5038 153597.4044 0 0 0 0 0 0 0 0 161148.2176 0 0 0 288706.7585 0 273031.3932 0 36975.76061 0 0 0 0 0 0 0 311432.4543 226991.9931 0 254612.914 0 1159176.124 0 0 102896.7411 0 0 0 0 0 0 0 0 0 0 0 280748.4153 242785.1035 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225371.291 0 0 0 78170.50701 0 0 0 0 0 0 0 233574.1766 243113.6287 0 0 380378.2352 258195.5001 0 0 0 0 0 0 0 0 0 0 0 0 0 249435.8079 265664.7237 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C00074;C02798;C16849 Phosphoenolpyruvate;Phosphoenolpyruvic acid;PEP;3-Phosphonopyruvate;Hydroxypyruvaldehyde phosphate;23-Dioxopropyl phosphate M+H;M+H;M+H Multiple InChIKey=DTBNBXWJWCWCIK-UHFFFAOYSA-N;NA;NA 168.9898 110.7 3;3;3 169.0089_282.4 677548.8871 1417933.169 1225130.265 812206.837 645712.9775 719441.203 400453.9072 508886.5181 647233.9393 591218.5243 489642.5914 655942.5571 552371.9742 357337.851 655868.732 709564.2824 718010.5329 685240.1456 696706.6388 679972.2168 505207.3384 749154.2979 825557.7915 970607.105 666660.9193 535984.9967 640165.9403 538966.2685 350042.0645 965477.2208 477300.0769 760530.4994 878394.3359 663004.7928 592284.46 729139.187 418243.5616 382390.7705 659570.9649 474060.2801 461722.7056 538326.5424 432529.9542 525366.2573 516565.4267 533370.3805 537885.2384 482393.7347 506862.5027 655405.2492 527099.5253 706027.9941 681699.8208 477342.2241 784446.3986 807043.6845 553879.5652 456990.5226 412231.6963 577652.3897 682655.6389 876528.8018 751260.194 963583.8371 985451.7449 742590.6386 784101.0274 626708.1978 465214.9255 574784.5996 795819.7936 511840.0328 559566.4307 291163.9845 334146.4003 660853.5801 905992.1874 867977.5058 625108.3364 636467.285 757811.1593 862482.8118 543094.4434 741892.8411 761948.5581 587279.107 678688.574 672076.7991 288550.1833 601326.7768 786414.1407 355171.5419 647883.6834 543160.9643 510412.521 647084.4246 661370.629 441419.1914 728710.8731 803054.5974 330362.4786 482257.3959 316724.4444 651000.1393 783507.7424 854975.8586 939202.2108 1012056.242 638009.175 321515.7047 820588.9915 697401.7509 726045.9209 607107.0369 500648.7413 777135.0138 480331.2883 622542.6166 621960.9894 682446.73 577138.5227 317979.8607 627531.754 791146.3426 831655.7844 520512.7419 454850.4421 279585.4973 355927.7421 898204.8527 488593.3371 578155.0149 536504.004 653704.5895 870003.2924 739613.0911 631930.7452 919088.8307 624941.9255 547942.1554 426422.7364 634356.7733 617577.4877 535413.5499 755882.3879 598425.8537 647527.5634 566966.7692 648524.4534 619319.6313 870634.238 434256.9198 863029.5741 750449.32 976869.4526 379284.2189 526711.7072 698675.4123 674645.5225 487239.9695 539582.3222 456894.1288 530436.9078 564049.665 899135.8698 544195.1903 494014.3922 509138.519 605620.2764 535556.8535 492985.2235 518203.2364 825773.064 583400.8154 566028.8068 457720.6166 815851.4566 580929.6093 741110.608 904849.0326 735688.1422 537582.5369 623352.2313 490881.095 355834.4095 807300.1976 666314.2099 727859.7786 630094.7506 809763.8971 567156.3134 C07519 Desflurane M+H Unique InChIKey=DPYMFVXJLLWWEU-UHFFFAOYSA-N 169.0089 282.4 3 169.0171_164.2 776984.0144 3592845.205 3567500.744 2973881.739 2836370.351 2860531.174 1773482.397 2413799.069 2344364.435 2361526.726 2657823.789 2188572.056 2452940.007 2062287.206 2149295.93 2382285.224 2570265.304 1840690.14 2389981.876 2015546.442 2139603.362 2608571.549 2470279.081 2063384.186 2348461.413 2651036.241 2069190.529 2440319.541 2352120.015 2325073.584 2107754.901 2164710.032 2025101.743 2314143.072 2195331.411 2102153.302 2100600.846 2240781.542 1755652.837 1870193.048 1846904.587 1872325.538 2038369.721 1527129.339 2359181.403 2423348.824 4582956.632 4525460.29 4114736.019 3018955.432 4191188.47 4320142.861 1922252.836 2250915.653 2110975.611 2255804.001 1982116.368 2281639.397 2253308.162 2038980.331 2131731.499 1913518.477 1902218.102 2895726.358 3205521.203 3032612.582 2586306.944 2705641.787 2355557.898 2358210.453 2484349.114 2595205.769 2330433.753 2064143.224 1935629.705 2060438.86 2231202.962 2070053.242 1668101.374 2238270.702 2080389.209 2337014.122 2524741.919 2441458.318 2181879.903 2579680.077 2348233.556 1981690.565 2291497.034 2470736.31 2171368.276 2089126.582 2057992.964 2051517.647 3790582.899 3966149.672 3547563.902 1496099.372 3878644.817 4283959.338 1412690.676 2369001.937 2449956.353 2011295.891 2652874.806 2204800.205 2223841.169 2552183.533 1900735.724 1979178.49 1840832.992 1960773.717 2067315.244 2325661.635 1844782.135 2307564.697 2080804.926 2021170.383 2072329.682 1954282.606 1878114.084 1870029.697 2189087.585 2215251.187 4519733.995 2201033.896 2062936.532 2396038.204 2792280.001 3874596.793 2427709.245 2840131.012 3342270.216 2831570.413 3071080.829 2209927.982 2297090.394 2364861.563 2186002.71 2285718.707 1892119.622 1618425.815 3878036.844 3286552.168 3388886.624 3234723.306 3910075.461 3985266.562 1789415.396 1388183.493 2175323.864 2524905.105 2145362.182 1239974.6 2261679.432 2318804.484 2381524.291 1984733.206 2327187.46 2280537.951 2111460.583 1929713.057 1571105.892 1796600.697 1474344.87 2134626.47 2163279.083 2230455.033 2038698.1 1986309.92 2331011.87 2299284.328 2209272.562 1972251.259 2106476.626 3549106.589 2288340.033 2018642.28 3022607.77 2378326.38 2221030.26 2541796.283 2128044.118 1540027.652 2236994.398 2207245.785 2153099.595 4324427.958 4072755.137 4089864.243 2084679.244 C13841 Zoxazolamine M+H Unique NA 169.0171 164.2 3 169.0182_78.3 1472298.353 133306.2259 283507.4262 174062.4602 2221202.888 2158219.631 659483.6617 1187832.073 2149674.072 2333542.6 2651209.216 3904074.624 4923413.055 1666728.201 1237729.079 3649473.596 2487773.298 571108.6974 1550263.5 1767327.64 2219224.918 2720722.27 2477355.721 2084579.563 2002544.765 1939383.349 2612372.577 1992959.271 2951155.759 1939399.883 2373413.776 1663904.651 2813893.694 2785627.148 2149350.822 2803851.667 3414924.23 3654445.515 1739253.088 2506341.313 3071162.719 3728655.489 2148737.388 2832269.715 1927273.935 1760723.61 174303.7172 109264.2082 150275.0276 853007.3255 931311.817 887421.5815 1037677.514 1015962.607 1910156.365 1274521.719 2039672.251 1811080.597 1789852.698 4031832.153 1892972.237 2523561.243 3716208.265 2357519.326 2589046.955 1860189.078 1355235.508 3072968.443 2271666.631 3034650.947 1791701.979 1417925.776 893187.1837 868021.8619 2453354 2139737.227 1773651.449 1748325.76 1602048.186 2215837.522 2324990.644 1724908.435 2656429.635 4295876.647 1824453.064 6867906.234 2250565.337 1796447.987 1627946.13 2762721.479 1342163.518 2064986.967 1658524.67 1499814.462 711105.2281 725163.895 824874.7991 731344.0006 808512.5249 805484.9973 869211.9391 829361.7784 2343803.605 1381722.704 4626354.843 1635589.866 2518651.61 1548322.154 1776232.181 2116327.306 3704066.959 1604556.851 2194182.139 2195395.893 1909338.535 1732399.033 1682070.815 2277329.144 2321521.162 2274971.353 784417.7367 794226.3433 2582055.684 2505743.474 4297635.804 2354432.238 2458013.055 1922537.824 4766230.276 4439951.888 2266021.632 2258173.661 3134952.913 1498997.969 5042595.888 1610734.482 1629716.817 2294325.415 2081912.466 1550508.226 1533904.54 1490474.548 754486.1862 741030.0317 728301.0439 533529.575 692685.6443 698119.7941 663263.4885 689740.3907 1478911.557 1030800.824 1255965.724 1128891.228 2306096.618 2410746.875 2425019.726 3472047.257 2214875.423 3208551.267 2447300.229 3796141.122 1972473.472 1966376.183 2139715.269 2610891.493 1666790.709 640517.4804 630999.3067 2505317.413 2764547.425 3369500.426 1100643.776 2254145.689 4033310.479 4178452.42 2521640.443 2110557.062 4559702.694 2423499.405 4010833.646 2809936.214 2304117.653 2317900.499 3414819.634 1402422.837 1345249.441 682475.5843 644424.7762 580695.7732 1915522.211 C18379 Calcium propionate M+H-H2O Unique NA 169.0182 78.3 4 169.0269_62.4 6292475.334 5318563.102 6862279.545 7115019.769 18188314.7 18958215.31 9828890.411 9839234.076 11229330.13 11649391.46 11725377.28 10279085.02 10817130.29 13061507.38 10985076.34 13294673.67 12071561.43 11831626.69 11952009.66 10363704.96 12207617.5 16462650.68 13344800.33 13584358.81 19336361.91 19410312.81 10862006.2 10669070.4 13959461.84 12674798.89 12282612.78 12960219.84 13410014.11 14153716.77 13121547.59 11900301.01 12937349.91 14434247.84 12464537.28 13655501.66 13999754.87 16018123.05 14443185.99 14819019.44 19849080.89 18923826.52 7355858.426 6893511.822 5799622.168 5508672.7 18553916.05 17644588.22 15748098.94 17211205.53 11226259.68 10144953.32 10468062.29 10402939.46 11906257.08 8447743.876 11483728.51 12547705.43 17078840.77 11075883.57 9313581.391 9576682.797 8397279.745 11785001.8 8820311.05 9384216.877 11431062.52 13555649.14 14319804.06 13340397.1 10535303.75 13002081.06 12250338.78 9594494.745 11416044.52 9624644.554 9628254.913 11981521.09 11791694.39 12120752.44 13439181.81 9977138.191 9968916.243 11835676.15 13581522.67 17327191.76 14417150.18 14632891.79 21345604.93 21244972.48 14794008.21 15543216.15 4885111.072 3286345.697 8302851.541 8253378.395 13028457.61 12976059.2 10594470.91 10214965.23 11188821.17 13119746.63 10987290.22 14861456.62 14420034.09 8098385.171 12308083.17 8050390.344 15849587.89 11135274.69 9867930.892 12592567.36 10740343.31 12475007.18 13796486.94 13093808.49 13170921.8 12269201.79 13055335.79 13516942.77 11699662.83 12863835.26 12227402.98 15751537.82 14291082.79 11117096.69 16234393.83 12406052.53 14547969.71 13677104.34 15491075.25 13819639.57 12245469.37 16366099.75 16171690.55 20949640.61 18944156.72 18472795.6 7035142.428 6829581.965 3743461.917 4951659.888 5671696.798 5298589.119 11085263.31 11294128.47 14581387.75 10064976.43 10569125.45 10959294.5 13939302.73 14847578.39 13415509.82 16246952.53 10046847.15 10852046.15 16910950.88 15794960.24 15115608.48 13435219.6 11815165.63 14755310.06 12635366.3 10664436.01 10943018.59 17195934.38 15600216.63 13481043.79 9894903.451 12503360.07 16512338.23 17056444.79 16719561.63 12452417.87 17769781.94 14330257.86 14092602.34 14971389.44 14834658.39 13165147.75 14641501.16 14627960.28 15007168.79 5367517.983 5453338.073 5663425.508 8640545.575 C02527;C03754 Butanoylphosphate;Butanoyl phosphate;2-Methylpropanoyl phosphate;2-Methylpropionyl phosphate M+H;M+H Multiple NA;NA 169.0269 62.4 3;3 169.0307_86.4 0 0 0 0 422156.5325 547345.5317 520199.4951 716570.781 1005675.458 566450.4774 467633.8049 2752602.957 1947604.439 1344868.532 547241.3408 296337.2393 1581739.704 732887.3313 423071.9421 490504.825 1052312.805 0 1242027.636 935203.1408 581772.6781 380485.0496 401693.427 2801533.485 1582698.996 1450369.361 0 0 1773978.653 3533052.122 277841.5043 2698574.67 5977578.582 1079605.935 1259624.878 1055230.642 536068.8823 4445379.101 1633093.837 1318321.409 521317.6481 1118289.466 0 0 0 0 0 0 629453.3751 647953.5592 1469483.145 1033602.897 1021035.731 669214.9738 1245356.789 2840926.909 1302653.555 2206974.983 1685364.354 1758328.913 1322420.201 887728.1383 1418049.027 1462631.364 2688304.146 2197797.04 1489626.546 1726583.164 763269.9639 697408.225 2844880.278 1631914.611 1297274.009 1309287.308 1288311.129 1404826.59 960352.5097 1019196.822 2404240.175 1913603.991 717420.1774 2107213.701 1052413.618 436477.391 1063107.085 696245.5393 1021017.545 771772.6716 825733.9801 810936.1257 0 0 0 0 0 0 360044.5209 221228.6824 4538413.249 2506683.878 3338050.072 993274.8221 439709.3481 615624.6092 387694.2732 4026238.813 987327.774 0 2797981.255 1328968.782 833881.1249 938307.4467 422926.4001 218917.1827 0 1346783.118 0 0 2416065.491 1972213.596 0 1376580.912 655378.8309 1905938.564 3841717.981 756622.3724 1107026.824 1502064.669 1720063.151 0 2851962.668 213485.4561 444602.668 0 0 619365.1579 250799.3477 501616.4357 686799.2917 0 0 0 0 0 265191.4319 358767.5104 2016483.281 1848229.764 98446.40194 1217256.35 1247025.898 1382565.978 0 0 1798883.314 2305249.945 0 446930.8628 0 0 0 1498590.654 1133422.822 355508.1099 260425.773 374911.2133 1675988.674 0 843173.9638 1238731.227 1334221.323 0 0 845353.1364 0 1325003.735 3643238.757 0 539481.527 4348818.307 0 444833.6877 476672.7811 0 0 0 0 C01185;C03657;C06986;C07933;C10335;C11072;C14093;C17018 Nicotinate D-ribonucleotide;beta-Nicotinate D-ribonucleotide;Nicotinate ribonucleotide;Nicotinic acid ribonucleotide;14-Dihydroxy-2-naphthoate;14-Dihydroxy-2-naphthoic acid;Spirodilactone;Dantrolene sodium anhydrous;Droserone;THTA;2-Tetrahydrothiopheneacetic acid;12-Dihydroxy-8-carboxynaphthalene;78-Dihydroxy-1-naphthalenecarboxylic acid;14-Dihydroxy-6-naphthoate M+2H;M+H-2H2O;M+H-2H2O;M+2H;M+H-2H2O;M+Na;M+H-2H2O;M+H-2H2O Multiple InChIKey=OGCWVIVNTBZPBW-BHRXDNSCSA-N;NA;NA;NA;NA;NA;NA;NA 169.0307 86.4 4;4;4;4;4;4;4;4 169.0357_64.1 22760218.8 29971532.63 24163587.85 22341507.39 3405186.193 4816988.89 1907878.123 1489257.596 19260264.4 1631629.404 2069273.735 2986069.018 9553715.864 2254024.817 4032841.616 2101830.053 4413597.534 2086388.739 1671641.877 651267.9886 2337128.321 2833747.931 2344761.552 2224391.962 5643054.23 4088396.906 6261174.041 4244797.628 500958.441 1495924.819 4150938.87 1602069.774 9785005.377 10588148.06 2461925.027 10726335.02 3012408.949 0 564949.8493 1732000.413 1533206.464 904792.855 1101930.402 2530299.961 3817836.312 3638903.384 23017231.82 22637500.56 24139246.86 30986127.63 28188923.75 28893822.83 3845374.886 4262878.056 2670843.086 2845883.773 5973010.591 3990012.425 2522119.604 6753301.113 3714459.96 0 3266223.222 3115385.124 2813054.432 2041186.551 7485547.659 2380717.237 5148984.432 1346986.666 6246688.56 1312483.767 4461103.766 4288678.455 2110254.663 5538643.857 7540459.377 3550511.209 1962801.742 4869323.075 7340369.806 2576712.283 924070.2746 2515093.647 5542305.161 6097595.291 4516145.712 4848289.983 1635478.137 2484812.89 4208018.951 2137706.604 2581505.337 3086252.536 21232656.93 24595601.63 27774004.98 26420427.41 28342985.56 24719596.84 5201661.321 3030318.513 3865324.789 5898338.29 9294494.898 4511649.027 1616167.096 0 0 14995964.45 4757065.717 2024415.957 0 2965650.599 6201869.798 668526.785 3561777.149 0 4618052.153 1363885.652 2496287.302 1843168.439 1275480.911 88409.92803 5697556.504 4305771.831 3487252.256 5980511.002 11103758.51 12011646.03 2089760.959 6443489.242 7235205.379 5788561.377 3233461.816 0 2378569.509 1937093.616 2502781.472 0 3803960.758 4594882.852 29661399.22 19820830.53 21702867.39 19320531.02 19328785.69 26537836.67 2510079.642 3327730.704 2338560.803 0 7111887.167 0 7637315.675 1121931.861 5697210.086 0 4266960.543 5248264.236 2432978.145 2057848.183 0 715054.4326 0 8691606.267 1632048.066 2103470.989 3020718.226 1615806.945 2773723.277 5413244.821 7684723.071 3633450.439 2207796.854 2471121.704 0 4993858.217 852145.1743 1570082.623 11815464.29 2669123.393 5931490.766 4208406.2 746384.7821 3890671.197 3203598.283 19611939.19 17800720.44 22713913.89 34309399.23 C00366 Urate;Uric acid M+H Unique InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-N 169.0357 64.1 1 169.0458_120.4 12793321.69 36126544.41 25743374.17 25813785.44 127189834.9 90575724.26 35404158.49 42643007.57 63935388.29 128312924.7 60028440.73 106284174.6 111256717.2 70098002.47 42982862.37 140664598.4 72432119.04 37799246.69 62141928.12 47957960.77 91807980.27 145867705.3 47195764.68 44360933.84 124093370.8 78105748.61 56103001.05 70727721.74 73623617.93 69822454.7 94076046.41 39036546.38 64629040.18 79664029.86 24615617.12 103212117.7 71191504.32 90115787.01 43922859.01 27312678.32 37381417 80929010.15 117595927.6 92594396.55 134918425.2 45347456.59 27268936.95 25394301.82 27927866.19 21393358.69 17721388.89 17161695.37 40919962.11 29740859.91 93202060.32 51489448.25 47194668.96 35718905.33 57863390.65 65006362.52 39270277.81 53129469.39 0 71825147.86 98577972.87 53740854.92 55421097.18 77334972.27 71437719.05 72884513.78 56794062.31 80303938.88 34492565.75 35265579.15 72899830.7 133843465.6 85983193.01 48029100.7 76804064.9 108694014.3 64121215.04 80384361.43 132354824 160576649.4 84641592.36 151681423.8 99382198.94 77548747.55 70718868.22 167787001.6 68528419.85 95537270.02 130986499.8 115762725.8 13504286.97 17140240.9 19980057.14 4257715.664 5140476.358 5005668.327 17834974.19 17374949.49 113998922.2 42046599.1 93761995.41 53407315.31 69479381.1 66321823.97 76653258.39 69114944.5 93256767.53 52281204.15 156638023.4 93181159.44 47928448.58 64726827.01 57868266.93 60538008.76 78026816.51 69204303.61 15804102.99 12014459.99 73523560.98 55440946.34 129474228.5 117508633.4 64714474.51 78577194.22 130137136.4 163802033.9 148250611.1 87128707.12 105950174.5 59390035.27 123456401.2 58284076.7 43910505.19 66332283.24 78546531.84 85343056.98 75379827.04 72514222.41 6032716.963 5864345.26 7357206.215 10607830.09 11439824.93 8710579.518 15028284.91 18898849.28 90683160.76 24451108.93 27368384.1 30010434.99 74827903.54 105087925.1 77308564.2 89524787.43 69519497 98237186.12 108585705.9 122920248.2 128947124.9 91423090.9 71564645.34 90480251.12 61863189.6 15980696.24 14973741.86 106022570.3 125127896.4 83896579.04 32345172.89 106973616.3 125352196.6 159709018.9 95749214.17 63698609.5 106341939.4 83512974.23 107259372.7 72300877.34 70518428.71 48036414.04 76909902.91 75742720.25 66284502.1 13177435.57 11332618.37 16123210.39 10832425.23 - - - - - 169.0458 120.4 4 169.0584_78.5 488631327.9 65239869.8 88902919.92 72256944.06 643140697.7 625998938.4 191459044.1 360712605.8 707560234.2 707456444.8 797460388.4 1277156841 1643155357 575795104.8 449994333.2 1115384439 750972171.2 199894351.3 489001787.6 605404090.7 647111926.5 855492323.5 821412037.9 704487342.8 611550735 632368564 926711893.4 669528623.9 1024096602 751142237.6 833860504.2 542842298.3 864150331.1 915645354.4 707564519.8 983328324.5 1126579539 1337873844 591731326.9 788677659.4 1018739646 1224040626 705399103.4 969021092.9 636501691.8 611091049 81959942.68 82004314.65 60376675.9 274630905.8 299033895.5 309594657.6 318540394.4 314708552.9 606075569.6 405091739.9 603525096.2 541795134.4 520829978.8 1183492387 604552060.6 771185350.9 1156916611 745931550.9 776480768.8 564579657.7 427664422.1 914161894.7 796139308.6 1034132578 658154949.2 527587738.3 308006567.6 313754993.8 829393095.3 782228532.1 618861497.2 623355006.2 537670098.7 763982406.6 783147489.7 588625906.6 870477479.8 1477899688 673477716.6 2355259456 831479040.4 621735811 591914541.2 932175815.2 492030423.4 759100280.6 576584683.9 549681581 293529162.9 292738581.9 263152228.3 237342002.8 275424020.9 275365087.6 272560254 264695657.6 738185480.7 458863640.5 1489232186 520520866.2 812591719.6 510837612.9 588645052 739675335.2 1216267964 524032728.2 742313576.5 691955054.8 639794581.1 557352617.4 562535492.1 736436703.6 753908307.5 760450035 260203900.2 260599861.5 858453447.5 811672168.8 1371265691 768974754.7 792314370.6 617537662 1544814978 1539466083 736331049 762926058.8 1051238864 493121245.6 1625445546 527497392.5 548652630.9 740549948.9 673418331.8 516852611.8 474628808.3 466959092.2 256431230.3 252389648.6 239593360.5 191085749.8 241683645.9 239434816 210484645 213813499.6 500847046.6 398276820 417507808.7 362164504.9 727170838.5 728240277.3 740830857.4 1190854733 697945859.8 1053147972 791916466.7 1218936231 687449978.7 766491958.7 764966789.6 838689563.2 566499971.8 209295270.8 207025804.2 816401938.8 892682525.1 1150239936 391486080.9 767413459.1 1351792790 1390534061 828874414.8 696515947.7 962853185.2 779944729.4 1338623557 932226519 764638947.7 765487303.6 1111273571 460007723.4 447799016.5 236279747.1 239959516.4 209299196.5 691904114.4 C00303 Glutamine;2-Aminoglutaramic acid M+Na Unique NA 169.0584 78.5 1 169.0724_77.9 4093401.839 1625616.597 0 0 2052841.445 1569659.613 619380.9166 1105195.323 1913082.1 2377878.193 2350923.6 2876176.097 3301745.15 2727172.106 1537206.963 3288899.929 2018909.651 1627718.858 1272976.875 1333519.634 1926607.77 2692529.406 1659974.97 2055667.87 1878405.001 1705523.665 2151216.665 1852000.786 2878748.295 2486061.338 1864020.977 1458296.74 2010852.834 2209948.655 1996727.516 3129448.591 2601540.05 3564532.284 1462935.546 2054966.28 2683314.142 4294461.61 2012799.585 0 0 1168300.067 245321.5641 206704.7415 0 711973.5459 759913.0892 713215.7367 743709.6672 880811.8444 1642282.25 1148766.946 1762697.563 1590430.457 1485456.608 3221242.96 1166235.218 0 2867219.171 2040981.196 2613497.832 1763082.151 1594961.897 2838628.931 2464441.347 3810265.194 1433067.636 1561177.113 805805.9753 881897.433 2660231.879 2152814.465 1741269.721 1953955.652 1549136.584 2072192.971 2240804.888 1515006.514 2324922.562 4982408.102 2715878.82 5665407.337 2556356.251 1724595.69 1545643.211 2657048.501 1430374.718 2109575.797 1577899.268 1536704.65 633066.4556 762777.0459 773944.1311 568996.1703 608959.6299 0 747089.833 678251.0289 2459499.758 1413481.11 3785237.666 1272734.082 2449015.822 1235180.098 1820429.32 1519846.324 3212284.147 1332553.953 2673481.985 2113167.234 1783156.475 2039396.1 1515751.71 2319223.965 2996272.791 1804841.597 649911.9278 646422.4174 2665949.313 2071894.207 3994601.514 2605511.399 2179308.03 1730516.966 3491473.943 4304033.528 1955232.534 2084954.453 3217210.315 1366166.602 4834656.63 1378415.782 1567810.917 2057743.912 1722871.685 1275376.325 1186627.347 1117482.91 1333128.555 674695.5856 0 0 794561.738 918401.4868 755511.6622 738187.4279 1981625.621 0 1190856.988 983233.1983 1715585.616 2084608.877 1883147.571 0 1919107.504 2612772.586 2299326.659 2797316.171 0 0 0 1892608.853 1372243.603 681672.4578 728221.2876 2130864.13 2413758.53 1693287.65 1511710.328 1829070.805 3517744.298 3257402.045 1705259.801 1236943.42 3228615.042 1964264.471 3359774.072 2364910.114 1865741.042 1812313.588 2608818.639 2374429.177 1250944.197 1808677.731 686993.1704 0 5806370.046 C11320;C14149 D-Ornithine hydrochloride;N-Cyclopropylammelide;24-Dihydroxy-6-(cyclopropylamino)-135-triazine M+H;M+H Multiple NA;NA 169.0724 77.9 3;3 169.0744_33.6 4359840.217 130659.2908 513480.0095 214254.8895 811119.5247 986103.021 415655.2448 132679.3558 0 648121.8128 2446827.041 2871309.345 545175.8747 0 136717.387 2488215.776 164623.1642 1004913.398 194911.5462 165023.0634 1072064.434 1089622.642 829990.7686 170277.4432 883503.2519 855673.1729 777726.3963 1073109.657 2239847.266 1512954.221 1122894.178 1252396.478 2754426.959 1952563.714 158210.5037 0 1140155.89 3371770.55 1359967.423 1385973.189 2303108.448 203236.811 1381074.353 0 0 217640.4608 208043.9976 210819.9254 0 405794.5128 621418.7966 418276.535 754010.7711 669395.3345 956711.046 807784.0029 1439617.956 427735.7812 407048.1258 1298787.316 0 0 1832797.096 1531689.817 251123.871 0 290329.9811 1804957.401 1610799.975 379858.9487 696031.2683 665222.7039 346712.5763 819162.5781 2018778.679 3776653.847 941054.0552 903718.4346 654133.9229 927787.1569 1688350.108 355078.5081 2489229.304 4309771.749 524465.4243 3782172.703 1181461.819 544353.4099 453669.7241 2045581.194 633906.6958 233273.1586 985760.7828 1264810.876 345621.0858 336909.6301 367735.0148 323283.6161 161828.8813 0 336694.4204 320846.2763 1224235.788 3704914.977 1185529.702 1394071.913 2867165.859 701358.2814 955865.6911 667885.0833 3102545.624 264431.6086 0 1036705.576 691160.6635 1943268.05 614960.4572 101351.9807 1567786.184 442920.3624 132656.1783 206906.2591 729318.4749 1193240.697 1861030.844 2223107.885 24573.24143 3355001.624 1749351.327 55514.33845 706494.5963 2263386.864 4311868.928 15023.18907 2872022.42 553009.2306 660363.0673 1615679.947 1017025.67 1191779.235 630890.6794 1134631.119 120798.5167 606392.2621 0 50094.46864 43251.35346 17994.04033 52307.88877 41500.42961 18286.01871 0 665775.7653 440096.8242 1229310.133 1731358.996 0 0 2763519.771 2206899.818 0 2474484.518 0 0 0 1313400.538 0 0 211629.6553 1102606.343 0 0 563382.0541 718726.8573 1110769.749 2824784.124 1140177.698 411851.5832 2666492.563 2730223.825 2364388.32 1258151.161 860624.2499 2472482.471 561842.8185 1647466.082 983435.3107 0 0 0 4258011.832 C11320;C20157 D-Ornithine hydrochloride;beta-Carboline;Norharman M+H;M+H Multiple NA;InChIKey=AIFRHYZBTHREPW-UHFFFAOYSA-N 169.0744 33.6 3;3 169.0803_11.9 207361.9238 114997.0801 33894.90684 58701.38414 81199.06404 85580.6589 104483.6066 80860.36587 126006.389 144283.4366 117041.9225 156798.4956 55859.37989 213737.7476 147280.5181 121228.7144 167222.2186 160387.9311 90236.21379 107519.8252 106178.863 220324.2646 162639.347 166499.2113 82773.37784 146259.4211 161436.9832 212583.9374 164947.8501 164247.7954 144158.08 191082.342 133397.7187 161603.5368 175495.1641 130466.2581 237264.7639 318540.2588 132829.2002 254603.4027 282138.004 191603.484 186020.1139 140519.5024 212703.1144 132327.7739 210009.7136 180204.8636 209250.8061 229394.8793 126651.6366 154829.6726 213585.7402 209506.8045 248307.3538 227516.7166 238519.3379 155103.798 290338.977 291108.828 295479.1384 275689.4317 304503.6748 249392.9772 208012.1686 175298.0105 121464.0783 122431.5979 102271.5733 110912.5828 91832.74273 124700.4359 101429.306 92014.56057 108970.5507 159498.5062 98832.57427 73274.89078 69999.99401 103574.4458 41003.62229 77171.38701 89647.82062 140317.6562 173877.345 139692.0163 90940.5921 145979.9611 148181.9772 116467.6618 146229.5333 124172.0764 112490.3577 87041.76487 79381.1731 75564.5524 130704.4651 71937.55081 100388.2241 72709.20915 97984.75616 91922.79388 151109.2246 125402.2254 157679.7262 153764.0124 174641.6575 142135.255 205969.7276 165234.6625 162684.0997 160597.633 153034.0441 114248.1833 97631.57105 134444.2362 126824.7984 66778.6097 184355.428 119604.9553 84353.30539 76234.37414 240662.4954 213100.2911 210709.0155 211829.926 212697.1567 174268.8073 137429.791 198480.4727 158239.7881 176494.5028 228332.874 158744.7878 174102.4406 181652.6573 176664.4092 198169.3709 245743.5628 228954.6843 102129.765 157234.9018 121712.6602 128620.2216 139754.2052 126598.1942 137419.4803 71426.73756 69812.31394 78007.166 124249.5455 100497.9825 145239.5944 111651.1587 173747.643 119199.6604 170989.0338 39973.43706 145363.0546 123579.9555 179656.3027 162222.6337 174935.0396 218336.019 305770.8928 145324.5641 127605.8472 104403.319 123039.6356 169557.9849 129638.2199 173562.0896 92739.96168 213185.187 250873.2274 258191.8752 183391.6999 208342.6424 121781.4309 218399.9278 189038.9145 189840.6795 223820.9197 203216.8655 150999.0125 133360.908 79372.85364 209422.9191 142667.628 114843.331 164011.7172 - - - - - 169.0803 11.9 4 169.0803_75.7 691397.2802 801099.4819 682104.0108 837820.7986 2525502.776 2887881.287 587390.5188 999435.332 1619693.186 2699275.37 2377227.618 1589918.304 1533544.804 2814289.306 1825617.924 2338025.216 1428066.393 1067804.539 1486850.37 1650478.898 3544535.283 6595295.145 5320126.465 2748674.796 10331792.42 10939444.17 2354423.095 2447625.22 2666852.867 1330438.869 2326157.025 2434665.37 4813570.001 3289374.869 3293703.412 3265990.372 4376897.362 4032287.342 3532469.897 4254486.392 3664700.688 3278699.373 4022833.575 3504552.926 7452015.619 10456736.74 1705159.862 1551872.132 2042043.957 2735400.052 6941173.282 9484496.157 6588534.617 7755221.004 1612597.597 2924617.598 1726906.535 2505775.073 1374601.407 2373303.107 2105374.264 2573439.179 4594708.188 1663157.379 2169001.591 1161204.537 1082708.706 2049335.569 974534.3046 1169223.929 1521857.639 1889537.898 4779069.638 6712097.476 1664114.245 2072119.919 1337865.607 1621005.375 994577.5747 1065593.104 872398.4123 1338693.296 1974534.95 1582808.987 3109542.233 1479080.938 1220181.152 2157429.662 3282948.933 3528230.975 3181094.974 3130727.933 5238466.884 11476036.7 4836523.641 6040690.474 1462870.6 1014373.407 2744567.751 2626328.892 7409301.851 7611456.557 1469848.142 742263.6487 1578022.885 3387359.875 1201699.547 1556797.502 1359941.542 974450.4153 2823320.729 560743.3752 1437946.044 730329.0344 447493.7381 1538133.057 1563619.453 2106167.451 2866846.536 2990227.998 6235981.094 5678616.507 5150425.881 3494685.272 1176670.066 4658111.874 3651404.522 2118501.405 2412276.419 1059574.417 3201230.375 2122105.142 5558727.316 3617875.124 4829691.011 4619301.232 4526395.389 2986390.737 4225160.492 5413354.954 8372827.925 8848373.779 1711197.63 1953344.878 842771.6998 0 584189.0778 760800.412 3948866.244 6561784.068 2675126.439 3043805.822 2855569.684 982906.1375 4074460.154 4457374.499 0 1051394.848 2870653.705 1691809.496 4241806.219 3807423.226 1777479.476 3115580.362 4149314.736 6598353.747 3535729.949 3670396.561 5919779.119 3190157.626 2562588.759 3258775.925 2792325.651 1823087.646 4801770.683 3895463.108 4398744.31 3426404.491 0 6051498.386 7712975.275 5230476.175 4250788.209 3815413.61 3329632.982 5291597.042 6364048.625 676009.555 1395441.145 178563.4329 1764015.303 - - - - - 169.0803 75.7 4 169.0847_40.9 1726645.034 0 1344777.569 1475524.007 5161119.858 4903946.272 1457071.176 1853051.57 2542819.907 2419546.004 2433716.644 2324291.846 1218932.757 2699825.615 1464362.884 2382656.282 1458344.127 1886035.6 1860751.93 1754712.047 2698157.204 3193795.142 2774738.678 2159102.926 4522918.645 4476559.02 1416132.032 1935145.315 2146982.143 2508999.335 2168494.231 2222415.983 3246052.33 2135414.565 2062322.711 1287205.978 2030913.38 2345230.667 1900759.171 2223424.56 2156336.073 2844104.844 6459843.981 2609117.747 4537622.154 4162380.79 1379000.746 2555676.649 1385122.01 1826395.205 6113858.755 5689118.099 3092012.082 3035307.91 1980593.994 1611614.236 2049567.34 1853907.355 1865397.714 1359259.216 1483169.12 2457590.879 3447028.616 1811797.461 1809844.437 1508886.877 1410194.422 1951874.239 2348836.838 2586906.648 1739220.52 2790449.301 2701555.677 2584150.865 1547127.899 3326670.166 1666333.249 1491156.859 1568878.959 2650306.677 1776748.888 1659570.915 1808618.875 2892409.188 1861260.101 1960248.392 1405837.531 1702330.767 2282649.205 2682627.192 2228666.475 2073524.728 4996893.498 3637721.763 4854499.179 4632529.607 1472517.594 1036928.562 2875488.157 5853124.141 3464604.858 2846083.605 1540670.1 1444254.928 1921425.124 1829108.823 2279472.96 1915202.477 1679578.137 5177899.069 1196415.106 1874365.841 4092214.609 2620868.706 1595933.918 1848766.198 1488262.888 1919042.858 2084545.255 1675340.02 2545567.514 2450665.928 1883687.735 1901031.523 2604124.919 2520782.588 3582568.727 2080096.95 2053212.023 1977034.037 2425733.078 2132928.691 2324870.355 1407446.219 2806739.045 2078110.533 2920651.212 2806165.46 2689252.158 3826431.565 3473479.205 3420399.539 2270791.821 2332429.983 1649149.056 2545015.413 2631911.29 5838768.561 2144476.488 2279614.922 2822725.33 1582724.598 1631529.424 1586523.745 2269286.288 2714634.11 2319745.303 1636187.419 1619886.598 2887367.424 3349030.323 3942489.15 3339838.755 4382046.015 340233.9418 2797713.775 1698895.81 2282844.673 2142124.594 3088415.056 2645975.133 2461496.172 1749554.848 2017357.995 2544122.22 2211217.315 3069116.045 1743286.731 2748769.839 2876903.569 3730049.694 2152545.679 2393298.156 2372029.585 2630503.782 3026540.023 3039266.777 989203.9925 1293487.418 1191338.575 1389500.773 C06459;C16250 N-Trimethyl-2-aminoethylphosphonate;2-Trimethylaminoethylphosphonate;MTIC M+H;M+H Multiple NA;NA 169.0847 40.9 3;3 169.085_104.4 740787.246 657787.0123 674253.034 557867.6728 557221.3331 935651.4359 582369.3779 550415.1172 586286.1966 837202.7778 404449.8889 1027614.98 988300.9777 655726.0935 879981.1607 589075.2818 999014.4465 799008.4948 528701.4632 486881.4728 613310.4364 1096561.073 514424.8527 483557.9939 913627.5388 776882.9931 992226.3281 750987.5211 835803.8401 1283580.767 640245.4813 553383.8848 760021.5407 757891.7221 1072124.26 664080.4223 1007994.949 805015.5763 952542.3613 676149.6533 789803.5829 689126.8625 1231601.609 607882.4753 823607.6679 852168.645 1124759.583 1121295.977 1404694.491 398027.4017 261327.218 390117.7298 705604.598 707496.2584 1075811.263 1438162.456 542483.9277 874918.3611 1034679.685 678272.3348 1183111.372 1408221.092 572135.7481 958565.4062 1125751.452 953430.2882 1163806.096 881414.9039 1316331.685 601488.2191 730503.3767 784620.0171 1126413.266 785843.0887 926360.8249 911788.087 992939.7807 733285.9538 1033602.99 925659.0742 750163.2725 649651.7456 968507.9444 330668.9606 872783.5127 0 564188.9918 797444.0836 853513.8945 821207.3311 661930.2436 848980.3281 575951.8742 798345.1628 758000.9151 905607.118 345404.6559 0 189750.1499 889080.856 813297.1426 1031611.828 794363.0237 729037.5807 0 820659.5869 832179.3391 747748.3941 1072483.759 0 945658.7361 1003708.012 1112402.933 1032511.687 0 887053.9293 924005.3263 645371.418 786328.1254 797960.5063 702668.4042 763761.7788 1109929.981 833981.7892 0 846472.8421 791983.1807 706487.4355 582739.1094 1328754.326 904374.549 849559.6891 278194.1521 768781.6627 1165781.727 819774.9537 828328.4907 792034.3223 788640.2351 1236140.133 769308.3045 888875.1182 0 573398.3425 0 0 622480.8419 1105734.316 1043995.589 0 424559.544 941761.2806 942728.5818 842046.7217 837360.348 1002857.451 1048007.126 0 929435.2859 833286.6345 633821.121 1051704.751 688048.0453 0 0 827226.9748 0 943558.0994 996911.0947 893099.8583 1066504.351 947038.6504 746379.4461 808749.0314 932636.3703 193891.2567 672385.7823 1008124.422 830521.4314 1153448.801 404145.4818 901860.8121 628353.1073 0 867473.8519 581056.0888 808453.9666 0 825450.7369 900611.0114 924765.3769 C06459 N-Trimethyl-2-aminoethylphosphonate;2-Trimethylaminoethylphosphonate M+H Unique NA 169.085 104.4 3 169.0859_248.3 1083643.171 1741741.407 1549714.269 1264491.832 1052343.729 0 1354982.557 1343496.488 1860781.757 1018808.298 805202.1464 1477125.265 1112346.738 1837354.255 1938407.98 1219721.223 1517720.323 861777.8724 1151736.988 1636957.508 1470587.398 0 738854.4338 1116801.383 0 0 868974.1087 1543854.75 1536513.384 1422768.782 1378687.979 2273872.457 736906.206 1242035.285 1863602.964 1920888.765 1485200.65 0 1163334.694 1170718.071 1327152.703 966696.6184 1407187.366 0 0 0 1087585.163 1002478.615 1385285.484 1802324.984 0 0 1347433.153 1388343.274 1485928.285 1758005.796 1224620.323 1765048.717 1648095.343 1381937.143 1019173.889 901660.5407 1336634.342 2209488.228 1282462.715 1407876.903 1658778.768 1645929.263 1985953.827 1514558.852 1563847.654 1361522.651 1613351.933 1367829.356 1691101.049 1350322.147 1301896.917 1816696.132 1736151.463 960957.4051 802404.5821 1478576.448 1465360.498 1468467.629 369527.0309 1381433.032 720216.8975 867743.128 876567.7272 1265542.082 1342982.613 1245015.695 1428164.037 1304112.877 0 0 1621550.717 1825538.972 1414663.616 1178929.994 1491101.562 1316679.653 1102220.281 1255180.738 1571247.072 1306746.668 1280873.853 770426.2105 1184058.797 1624776.753 1282823.623 869197.5152 1862820.569 1899360.857 1346223.206 1551153.493 1995567.59 1280303.039 1842688.288 1251478.971 1065871.287 365793.3239 1562992.09 917279.911 1678214.026 1471516.226 1287866.155 1327717.098 1478822.92 1173179.912 1443533.717 1246234.573 1488264.54 1342241.487 0 1387166.674 1838201.225 387136.6237 790339.5765 1265480.625 933979.6343 1523387.341 997367.4529 926064.7882 1612302.043 1431929.129 1001960.35 1531066.131 879825.7843 1560760.052 1417428.346 792821.4643 1810890.887 1009016.337 1773876.658 1546541.591 1139452.141 1095711.239 1574141.017 1775059.382 1149635.28 0 392282.8515 1034654.661 1522387.262 1210278.036 1442433.055 1650190.074 833793.519 1179723.694 856900.7908 1498994.257 1253988.433 1915575.817 0 1024145.809 0 1465317.5 1484478.884 1660924.406 0 1383591.291 1217189.451 1655139.63 1245922.337 1512072.436 695453.8118 835632.2176 952547.6003 1503827.472 1878202.337 C06459 N-Trimethyl-2-aminoethylphosphonate;2-Trimethylaminoethylphosphonate M+H Unique NA 169.0859 248.3 3 169.0965_87.7 30078233.83 8054214.052 7734727.576 11110735.6 11434985 11369130.1 3302361.346 3640687.528 4000793.216 6234063.688 10007103 8245997.517 15259402.52 7059361.188 6286155.994 9637413.971 7547668.991 2319755.488 4356514.957 7354138.991 9684642.499 9748460.11 6211877.455 5488282.336 11375222.7 11543291.05 6040264.199 4735847.14 9093913.564 5474829.105 5071618.983 5581291.589 12422256.92 5821549.35 6743744.602 5121005.424 8236035.029 8928997.017 4809067.99 7687755.911 10147579.04 8518276.732 7120126.352 7583050.927 11543343.88 9918931.274 14192908.2 11590977.64 16918992.7 17422847.46 9761393.599 8045311.577 4781863.895 4813349.909 8034592.284 1513815.727 3419660.295 2761722.839 6595354.748 9698166.306 5972739.735 8546924.135 15171596.53 11307493.32 10770833.75 5848454.593 2542362.529 9511801.113 7149350.843 9971386.988 5454937.893 8508835.869 4419322.108 4460262.052 8468363.811 6216229.548 5463494.658 4567635.914 7124675.668 10463912.66 7482170.979 9017692.579 15656591.68 12915523.85 8680432.144 16191407.94 9484237.957 3197335.367 5321173.469 15862910.56 4993436.108 6369864.106 13454496.92 13919266.98 0 0 0 11020467.33 11688843.29 11424756.07 3754110.006 3685710.187 7151039.105 3184226.551 10593058.51 5960247.484 7835044.05 7074707.562 10571347.19 7214574.91 25790777.79 4985248.534 11006396.81 6394189.09 4161785.356 4747546.41 5035093.826 6582399.072 8104347.954 8264532.041 3287876.08 3528351.622 6100358.949 8094060.932 20054298.34 7685802.146 9307650.349 5303172.319 16957214.19 20775107.76 9790767.611 5934242.07 8038871.111 5031398.937 14192651.98 5698818.697 5589332.543 6229716.063 9992250.309 6863198.685 8995557.077 8701396.622 10057528.06 0 13177108.64 12882242.77 11884998.44 12079545.31 4024009.72 4096172.228 6313789.102 4399778.217 3353551.846 3468059.006 7306638.932 7122805.047 8564788.308 8569296.153 5039272.615 11065347.72 14079957.06 11857133.11 7566420.949 7069208.947 8426643.993 7336747.685 4682790.767 3822950.565 3847370.315 7617091.698 7436378.944 8299881.646 4061133.817 6491381.783 10651385.59 10942546.96 8512371.913 6192792.643 9116907.956 5910244.576 9449510.102 7316686.897 8290692.633 8977550.91 10669831.26 8974332.021 8741222.95 12225332.47 12973933.55 12345304.32 32289441.06 C00534;C11846;C13710 Pyridoxamine;PM;Cyclo(deltaAla-L-Val);4-PIOL;5-(4-Piperidyl)isoxazol-3-ol M+H;M+H;M+H Multiple InChIKey=NHZMQXZHNVQTQA-UHFFFAOYSA-N;NA;NA 169.0965 87.7 3;3;3 169.1053_53.6 1100020.473 0 1034313.925 0 0 0 0 0 0 0 554553.0494 0 0 0 0 0 0 0 0 0 0 0 326579.4833 986137.9958 0 0 3904068.209 1269015.555 0 0 0 0 0 1941245.961 0 0 0 0 0 0 0 0 0 0 0 0 614960.3498 558152.6067 0 0 708707.0461 503003.6418 0 0 0 0 834726.247 0 0 0 0 0 5450229.934 0 0 0 0 748677.3712 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 605596.0446 805322.7272 0 0 926325.1423 853889.8657 0 0 0 0 0 0 0 0 0 2049977.078 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 849471.3892 774555.7193 0 0 482436.2586 793142.5165 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2190732.263 0 0 0 0 0 0 0 0 0 0 0 0 0 0 781857.0741 829177.6356 0 1296260.774 - - - - - 169.1053 53.6 4 169.1223_106.6 1361954.045 665213.2398 730647.6326 605637.878 481463.1231 672265.3973 897991.9226 1018963.507 1189074.576 1046457.502 583523.3418 454614.6733 1053858.071 664188.5166 828286.1855 704610.973 891909.7032 620935.0497 1244374.006 743162.3718 814920.254 864152.0376 286307.462 1089591.144 467587.124 330497.942 484021.8275 1171770.059 1045055.761 1041516.593 577672.9468 984645.6694 855050.7035 926767.2946 672588.71 576382.1248 983270.6457 940985.4978 724706.5589 964685.5617 553543.5085 1045232.53 490355.3025 1049148.177 633227.6801 734203.8026 1088185.624 802315.6458 970949.6783 694604.5886 944499.0155 688528.1187 555882.561 1021422.106 1143102.383 889122.4588 802014.8495 1228974.687 850492.2465 938554.049 1202504.085 448293.7859 619252.8679 2187272.422 855874.0358 1149129.301 991938.3622 963851.6033 698445.8196 847482.5992 685153.1844 929530.8247 943678.8668 922613.5594 735099.6704 560030.3155 940370.3195 776455.8767 850880.7213 741921.0082 646919.0703 648509.1805 608284.0933 656856.4649 753560.3226 877908.1478 523536.5557 611072.0273 597735.8752 650379.7676 544873.7637 619284.9497 718022.9795 365664.5953 783149.2052 536195.4974 789251.404 1023828.924 737437.4048 978665.6968 801514.2336 827782.7399 841164.6389 845310.741 857843.0289 810559.3401 739970.7143 512600.1035 675015.1148 1049797.654 713915.1352 546159.112 750571.7628 364454.7823 812336.181 747999.0145 575937.456 833776.5887 1051913.92 1026405.029 733115.9262 784498.7263 819031.5359 1037908.134 675491.7362 818830.9858 571975.1216 590273.4368 1860948.837 730604.0143 847393.0224 387609.0968 633737.8616 548281.2516 916493.8848 607166.2225 590661.1112 672637.4625 867027.6394 978128.6587 740410.4142 533283.6231 1378757.836 830846.7941 1041042.255 958185.8097 1125795.357 1114611.632 493615.3334 498068.6046 846504.7225 733228.1518 671066.8425 874712.0515 624211.3174 780749.2484 877795.2367 602241.1642 749342.6919 743271.5155 702784.5498 750125.4858 259036.3911 827443.4944 1426935.579 752431.7776 788133.8664 741663.4444 685870.6945 804456.8893 782187.3864 1397087.727 769606.0396 1015016.647 1131871.647 859781.3397 689724.4793 656841.6286 582882.5532 983802.0516 615566.7552 1159348.107 746181.2273 1308456.183 496560.0546 565445.5241 460243.1381 635251.4649 744398.5027 644513.2148 758613.4892 C00848;C02108;C03448;C06069;C08489;C08498;C08546;C09785;C09786;C09804;C09836;C09842;C09854;C11402;C11403;C11414;C11418;C11651;C11937;C11943;C11944;C16461;C18019;C19083;C19731;C20221;C20222;C20223;C20322;C20323 6-Oxocineole;(1R4S)-133-Trimethyl-2-oxabicyclo222octan-6-one;2-Oxo-18-cineole;12-Campholide;()-exo-5-Hydroxycamphor;5-exo-Hydroxycamphor;Iridodial;cis-trans-Iridodial;(Z)-35-Hexadienyl butyrate;Lilac aldehyde;Tiglyl tiglate;(E)-2-Methylcrotonic acid (E)-2-methyl-2-butenyl ester;()-Iridodial;Iridomyrmecin;cis-trans-Nepetalactol;cis-trans-Iridodial lactol;Ascaridole;Chrysanthemic acid;Diosphenol;(4R7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone;(3S6R)-6-Isopropenyl-3-methyl-2-oxo-oxepanone;(4S7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone;4-Isopropenyl-7-methyloxepan-2-one;(3S6S)-6-Isopropenyl-3-methyl-2-oxo-oxepanone;8-Epiiridodial;(1S4R)-1-Hydroxy-2-oxolimonene;(1S4R)-1-Hydroxymenth-8-en-2-one;trans-2-Methyl-5-isopropylhexa-25-dienoic acid;cis-2-Methyl-5-isopropylhexa-25-dienoic acid;Geranic acid;37-Dimethylocta-26-dienoate;Geranate;1-Hydroxy-p-menth-8-en-2-one;2-Hydroxy-2-methyl-5-(1-methylethenyl)cyclohexanone;1-Hydroxymenth-8-en-2-one;(1R4S)-1-Hydroxy-2-oxolimonene;(3S)-3-Hydroxycyclocitral;(6E)-8-Oxolinalool;trans-8-Oxolinalool;(6E)-8-Hydroxygeranial;(6E)-8-Oxogeraniol;()-6-exo-Hydroxycamphor;()-6-endo-Hydroxycamphor M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=AXRMSBLBSHJLGO-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=MGYMHQJELJYRQS-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=ZHYZQXUYZJNEHD-VQHVLOKHSA-N;NA;NA;NA;NA;NA;NA;NA;NA 169.1223 106.6 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 169.1224_11.2 1625378.129 368929.5487 567772.618 710561.5269 1045750.655 664816.9935 554808.361 680649.8053 515935.7899 681283.4432 535941.1853 604626.0205 558816.1173 724241.7653 597285.5279 611389.4074 569686.2971 462062.1183 490675.0015 561695.4735 474667.543 519954.7685 467748.447 570124.2465 384944.5822 591113.8357 464644.0841 825133.9797 710452.3903 576634.8516 583398.519 504528.3435 386500.1303 600220.715 525915.2014 468507.3536 552850.0733 560726.8505 530149.0866 362820.7012 697535.8279 625235.455 723276.3688 521140.4023 695884.189 533098.0209 706434.8144 408905.8308 549265.8177 583046.7868 1093525.034 445562.6465 476638.2796 700463.9782 743600.2762 668901.7492 739048.7707 699164.4003 813079.7857 650280.55 607778.0725 801164.9416 573774.2656 1403644.386 909828.3198 691965.6586 576961.9689 573084.2925 485625.4763 546278.5255 517266.6697 545401.1437 457358.6932 616244.4554 438659.5824 584387.4261 619940.6892 710787.9537 475136.904 554545.2163 465996.341 593193.5312 577918.315 490098.0175 437387.3789 378247.2869 488624.0162 430794.0306 464002.2277 495539.1882 479725.2596 482268.6138 489184.8386 490537.7613 632795.3846 382464.6855 147171.6075 485915.5748 690910.1829 340345.7343 570467.5999 638736.637 810975.974 508943.9481 1340000.874 602645.543 498599.2553 652331.7225 587274.4096 783999.8282 590387.6644 740071.6413 742340.0368 587355.7931 392176.6603 561032.5135 385917.3276 604125.7329 468376.3139 450417.5459 332577.8849 505897.6885 543700.9827 553841.0928 485685.8126 518818.3254 541856.5906 666673.6473 634260.9961 453139.1709 518216.2676 431375.1639 579420.2307 387439.3333 445578.602 743006.8417 547963.0483 502997.1099 593304.8794 527310.083 405338.7498 630749.8166 535652.113 634562.2498 797283.3183 642930.8454 564576.0738 513771.2413 629525.4459 549814.4424 488503.1717 556579.4118 488734.1919 471370.314 500946.5059 511808.8149 579951.372 523864.6764 618507.4629 432146.693 550548.9124 519638.283 563275.2619 347712.2291 500814.8057 496229.895 468639.4807 602959.3665 679631.6135 571569.8839 589763.8156 573799.4469 464016.2743 477643.9762 544261.5509 459669.2335 519366.1648 453848.2713 283333.2465 1325495.951 998340.8136 453884.0763 587033.2936 570576.3724 486218.8114 419783.3753 712189.5851 458022.8253 362236.6133 671484.259 1558914.169 C00848;C02108;C03448;C06069;C08489;C08498;C08546;C09785;C09786;C09804;C09836;C09842;C09854;C11402;C11403;C11414;C11418;C11651;C11937;C11943;C11944;C16461;C18019;C19083;C19731;C20221;C20222;C20223;C20322;C20323 6-Oxocineole;(1R4S)-133-Trimethyl-2-oxabicyclo222octan-6-one;2-Oxo-18-cineole;12-Campholide;()-exo-5-Hydroxycamphor;5-exo-Hydroxycamphor;Iridodial;cis-trans-Iridodial;(Z)-35-Hexadienyl butyrate;Lilac aldehyde;Tiglyl tiglate;(E)-2-Methylcrotonic acid (E)-2-methyl-2-butenyl ester;()-Iridodial;Iridomyrmecin;cis-trans-Nepetalactol;cis-trans-Iridodial lactol;Ascaridole;Chrysanthemic acid;Diosphenol;(4R7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone;(3S6R)-6-Isopropenyl-3-methyl-2-oxo-oxepanone;(4S7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone;4-Isopropenyl-7-methyloxepan-2-one;(3S6S)-6-Isopropenyl-3-methyl-2-oxo-oxepanone;8-Epiiridodial;(1S4R)-1-Hydroxy-2-oxolimonene;(1S4R)-1-Hydroxymenth-8-en-2-one;trans-2-Methyl-5-isopropylhexa-25-dienoic acid;cis-2-Methyl-5-isopropylhexa-25-dienoic acid;Geranic acid;37-Dimethylocta-26-dienoate;Geranate;1-Hydroxy-p-menth-8-en-2-one;2-Hydroxy-2-methyl-5-(1-methylethenyl)cyclohexanone;1-Hydroxymenth-8-en-2-one;(1R4S)-1-Hydroxy-2-oxolimonene;(3S)-3-Hydroxycyclocitral;(6E)-8-Oxolinalool;trans-8-Oxolinalool;(6E)-8-Hydroxygeranial;(6E)-8-Oxogeraniol;()-6-exo-Hydroxycamphor;()-6-endo-Hydroxycamphor M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=AXRMSBLBSHJLGO-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=MGYMHQJELJYRQS-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=ZHYZQXUYZJNEHD-VQHVLOKHSA-N;NA;NA;NA;NA;NA;NA;NA;NA 169.1224 11.2 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 169.1336_33.1 6350284.419 0 2835624.304 0 0 0 0 1000589.563 3625997.778 0 0 0 7316234.807 0 1485867.99 0 1751472.182 1723036.366 0 0 0 0 0 0 0 0 0 0 0 0 1333936.359 0 1684733.319 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1062599.627 0 1828733.55 380508.3378 0 0 0 1297480.172 0 0 0 0 0 0 0 0 0 1976591.097 0 1675673.336 0 0 0 0 452744.4032 1811490.284 0 2571104.262 2139364.702 2939481.912 4198934.256 2840710.116 0 0 0 3292440.584 10755024.67 0 1828960.052 2129428.41 0 1830649.323 0 0 0 0 2376753.133 0 1086464.331 0 0 0 0 0 0 8745993.081 0 4216710.232 0 0 0 0 2336918.621 0 0 4073766.169 0 1750127.874 0 0 0 0 0 0 0 0 1867248.425 0 0 0 3092984.081 2051298.269 2908584.117 5388728.852 1513551.675 5693506.219 0 2381548.835 0 0 0 0 0 1517831.055 3490028.421 0 0 2009561.021 4678067.598 0 0 0 0 1278139.535 0 2070519.021 0 0 0 0 1862432.31 0 4207849.736 0 0 0 3059766.428 0 0 0 0 0 0 2098621.755 0 0 0 0 0 0 0 4025462.214 2116321.704 0 0 978805.5846 0 0 0 1900789.291 0 6554017.067 C01390;C01949;C02020;C02223;C07329 Prenol;Prenyl alcohol;3-Methyl-2-buten-1-ol;Pentan-2-one;2-Pentanone;Methyl propyl ketone;Cyclopentanol;Cyclopentyl alcohol;2-Methylbutanal;2-Methylbutyraldehyde;3-Methylbutanal;Isovaleraldehyde M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple InChIKey=ASUAYTHWZCLXAN-UHFFFAOYSA-N;InChIKey=XNLICIUVMPYHGG-UHFFFAOYSA-N;NA;InChIKey=BYGQBDHUGHBGMD-UHFFFAOYNA-N;InChIKey=YGHRJJRRZDOVPD-UHFFFAOYSA-N 169.1336 33.1 4;4;4;4;4 169.17_11.2 0 0 41550.02191 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28990.08997 0 0 0 0 0 0 0 0 0 0 0 0 0 73806.07516 289722.6847 685487.5467 0 0 0 0 52483.17203 0 54489.69255 0 82402.77039 0 58072.0888 55419.11782 81090.65975 462160.8786 0 691631.5202 0 0 359240.3899 0 0 0 0 252611.1892 380454.6466 1131336.008 0 58590.232 402144.0301 0 0 51729.21195 38278.24051 37355.65596 56926.20766 40190.85252 483222.0917 46159.9832 22872.28906 0 0 0 0 63627.05078 0 0 72329.99748 22735.24159 347098.0705 21055.65351 0 17653.67702 24937.94462 0 28365.86069 0 32007.06075 0 0 24208.22071 9951.293584 0 0 0 0 1421823.919 0 70269.22699 455954.0052 0 62425.39364 0 359572.6262 55030.30307 358844.8773 155553.9232 372286.4495 0 0 94033.54956 71090.29535 0 0 0 393991.7926 0 515111.8731 0 1227365.698 55831.3744 0 28375.45804 32742.66563 0 0 0 0 0 0 32680.29395 29159.62712 26260.29645 17469.69915 0 0 0 113079.4485 114241.7854 107714.9307 0 0 0 0 113501.6255 0 0 0 0 0 0 108378.6392 0 0 0 0 0 115028.0067 114051.9275 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98392.19892 0 0 C06178;C06818;C06984;C11271 1-Methylpyrrolinium;1-Methyl-delta(1)-pyrrolinium;Amantadine;Ethambutol;n-Hexane;Hexane 2M+H;M+NH4;M+H-2H2O;M+2ACN+H Multiple NA;InChIKey=JCCNYMKQOSZNPW-UHFFFAOYSA-N;InChIKey=AEUTYOVWOVBAKS-UWVGGRQHSA-N;InChIKey=VLKZOEOYAKHREP-UHFFFAOYSA-N 169.17 11.2 4;4;4;4 169.4954_192.3 215659.5347 0 0 0 3073719.815 2013409.054 0 675626.3206 1020835.847 1255331.658 671386.9381 0 448610.0464 1368183.371 0 1667932.192 847953.2708 831148.1753 842281.3035 845076.2427 863329.0053 0 0 995923.1713 2455681.812 1581112.696 0 0 1133714.847 836954.7316 1047693.099 1177366.947 1005194.619 0 531958.4343 0 1260153.722 897225.7595 687831.556 872283.0344 1113477.097 1641859.218 1244526.079 1607827.299 0 0 0 0 0 0 0 0 0 0 1398329.621 0 0 0 0 0 0 1021989.028 1999979.446 999287.9993 0 0 0 1461421.619 0 501740.1246 0 559897.4503 0 0 0 0 0 0 0 520575.6593 0 489049.9144 0 0 0 464408.7743 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1221874.795 0 615389.0498 896604.1583 871328.8359 829770.2981 0 0 0 0 2177208.096 701958.3055 0 0 0 0 593798.6484 102703.969 0 0 0 0 799776.9961 0 0 1247288.551 2862312.701 0 0 495852.7722 826737.1671 0 3013837.45 0 0 1526077.616 1193889.641 1118848.417 0 2092377.909 0 0 0 0 0 0 0 0 1599064.202 0 0 738278.5176 991673.5471 0 899680.4436 1099337.168 0 0 0 1760583.932 0 2525519.792 0 906932.8661 0 0 0 1455209.628 0 0 0 0 0 0 0 0 1355092.614 0 1376624.036 0 752972.1091 0 1876750.258 0 0 0 0 0 0 - - - - - 169.4954 192.3 4 169.5322_86.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 408232.6692 0 0 0 0 0 0 0 338974.4818 0 0 0 0 0 0 0 0 0 0 0 0 296015.8975 830587.5246 0 0 517661.2065 1409844.474 438362.9963 889948.4869 0 777958.3528 566972.1798 2176640.116 563749.9983 482749.0448 1363354.78 882838.2397 520634.6166 650969.6124 194245.3409 118979.8455 1340748.384 583473.3901 416631.976 335654.7151 334253.116 716464.441 279100.6918 378839.9274 1125979.514 920241.2324 0 0 405390.5031 0 307433.1938 0 424942.4359 0 156682.7355 0 0 0 0 0 0 0 0 288492.5751 327473.6282 698966.3225 0 0 0 0 0 464158.2794 0 0 0 0 0 0 0 0 0 0 184076.8918 0 396010.2376 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1420585.815 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 504923.6531 0 0 0 0 502328.9714 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 169.5322 86.7 4 169.5453_125.1 0 522906.7397 1648839.965 1038977.54 2072590.735 2563957.848 579140.7251 1310952.999 1514087.783 1691097.631 2473683.595 1512605.483 1819076.605 1408623.968 868633.9652 737648.4574 1424556.593 0 1443008.236 1050397.497 1086556.192 1437644.679 0 0 1972005.892 2927923.612 1096905.656 1069649.812 1350245.044 1936592.936 1366237.828 925226.2262 2412206.244 1188845.233 107776.8907 1491154.062 1387243.157 1517158.171 0 993820.9133 0 975819.0585 1854081.068 1963495.985 3563923.464 1451275.087 1442319.979 1131205.676 0 0 552215.886 582506.6716 0 0 2355275.608 0 0 0 0 0 0 0 1970437.859 0 1168612.995 0 0 0 0 0 0 0 0 0 0 2201397.517 0 0 1381450.072 0 1097386.052 0 2461972.673 1513640.302 1166281.477 2546618.643 1405603.325 984053.3997 0 2271360.133 646563.9587 1522752.89 2043480.259 1521139.546 413418.5023 355277.9174 0 0 532898.9997 473312.9496 183634.1008 567911.5435 2138845.248 568680.0673 1709392.455 871426.4124 766144.3937 0 1162254.251 756400.3786 1904195.738 0 2144659.442 2243556.289 1630023.259 0 910883.8415 1866323.123 1606693.535 1180562.558 1130275.812 0 0 1195604.962 1725336.5 2200753.347 0 0 2592078.028 1436658.158 2012414.106 1750436.18 3735420.726 0 0 0 604558.3344 0 1883021.436 0 1553032.395 1042507.471 351509.2433 399981.2287 0 0 715151.9733 702414.3232 275349.6479 0 2200414.97 0 854429.7019 0 808279.3542 1438441.061 1529282.327 2139914.58 1429171.23 2096668.891 631387.9461 1756160.512 1337330.638 2612521.812 0 2170631.573 1463620.986 0 0 2338135.689 1385013.853 1568333.527 534758.0563 1349132.663 850381.0734 810446.1829 1405655.225 1467442.606 1983651.966 1240908.89 0 1914798.097 2021410.29 728963.1988 1404581.649 1266729.471 935603.313 919631.9535 648728.6618 0 0 - - - - - 169.5453 125.1 4 169.9774_290.9 0 17307585.7 15221310.04 4538092.709 32927672.89 61035125.04 67972664.24 78649339.85 90543794.62 59403778.48 57620822.9 70872339.09 84784091.39 88093981.11 77516757.9 89667061.71 91213335.61 93971199.26 101066941 84804031.6 30755788.04 45088732.99 101273134.7 113527588.2 105513550.3 74776775.39 46830006.69 71615684.57 95939185.78 67087917.27 88760358.56 101066745.2 93893003.44 77480091.47 70349092.33 66246818.07 57898082.98 82785058.07 76986003.22 86083099.86 79184057.82 64908776.89 81325252.78 82662216.02 96213476.91 37522795.27 25894040.54 27099565.67 16677997.01 22664113.48 23280034.87 37144805.85 59276951.39 0 70481385.2 60642312.11 88540024.99 61212169.13 88989162.87 0 0 118935646.3 126021102.9 90743719.52 62736936.48 98527859.81 92875255.71 94651427.37 82412529.53 124951291.4 69995799.73 0 0 55449539.2 71809742.53 69286952.7 70309002.85 0 0 59541746.75 0 68004367.36 0 56973596.13 96482125.58 89352490.34 84499430.48 40943432.23 0 0 77339352.08 39269009.27 70068434.71 45006144.5 30536598.52 27337007.05 10978635.91 24024184.25 29431060.73 30220629.19 54521431.5 0 111937329.2 0 74587685.69 61171196.01 93577699.48 123176902.3 79149642.69 57053538.7 90510958.18 58019973.84 100290885.6 66390011.54 0 0 33314716.4 52816457.1 74945895.21 57970502.92 0 79896258.61 60923907.06 55189272.64 58441189.22 69968300.94 94079001.33 112681831.1 59364839.76 77695540.38 66363196.42 78989476.43 68860530.63 39728128.98 76339458.03 54361721.78 97410962.97 62424872.36 36311184.76 96299672.06 69345178.7 78679478.19 44792544.79 30130098.83 16830446.01 22403724.92 17321141.88 21751016.78 57422051.68 28355911.32 53154754.28 61590525.39 0 102665734.4 96892512.15 63286814.74 64587133.69 97690659.14 72948645.56 66870657.97 79369734.3 59827279.14 17439467.11 61586525.98 96602741.52 83951127 65548172.46 85209165.25 45158269.35 84132706.01 67070386.13 83813880.86 76254919.9 60742616.17 73634887.66 85002082.53 99428183.71 83555417.65 0 59637667.61 67885920.41 47401896.86 103613237 58745252.41 87817270.22 84688453.32 75218686.15 34726186.54 4518344.116 36277325.72 52944120.5 - - - - - 169.9774 290.9 4 169.984_271.3 0 0 0 0 739369.9831 353042.8863 612531.6203 632273.8031 330813.8326 416859.1593 463958.9769 929845.6845 349174.6485 239550.7999 390571.4335 0 0 262874.9531 1083511.177 873447.5842 0 829283.8215 643342.5354 594325.5066 396431.4955 351588.1387 281092.293 0 0 0 0 569030.4756 627952.4112 383832.5812 620522.4647 349295.9459 318448.8881 567361.6092 858754.7148 517643.0815 560483.2512 0 0 0 0 0 0 0 0 0 0 0 891514.2343 258264.3171 502248.1892 0 160901.9055 323674.8007 502855.3405 621822.2034 495654.2349 975077.6152 822927.126 1228486.419 533813.8169 457829.333 759717.9676 859145.9416 478920.23 1018249.835 785376.0188 497647.5669 541264.8926 550406.0083 339734.5293 589931.1607 584123.9883 0 0 0 0 0 0 0 749896.1466 90299.1532 477139.4293 422640.2733 212031.1922 775518.2718 418655.8783 662017.0942 408332.4154 0 0 0 0 0 0 0 325479.3014 483326.386 552475.676 366293.3397 414773.0162 712177.4938 1170382.004 697360.4722 732654.0484 200841.7809 0 0 0 0 0 0 0 293798.1494 386403.4239 441810.1596 471162.9859 654930.2054 490517.0647 461482.7004 695025.6543 610961.2755 650900.9104 0 0 0 0 0 449659.8017 617589.8622 676879.1338 364128.3454 891189.6531 589522.5012 488246.8276 551945.02 379065.3028 0 0 0 0 0 0 0 273123.1963 465887.6144 1078029.683 580412.297 348181.3132 710886.5935 843973.2975 0 0 0 0 0 0 735286.049 638512.6017 0 351268.3779 430197.1684 627383.542 579713.9942 663722.4659 0 0 0 0 348336.0722 0 447406.5584 0 470204.2583 311726.8862 0 525964.3048 272876.7143 460380.8361 0 0 0 0 0 0 0 0 - - - - - 169.984 271.3 4 169.9851_80.6 22558663.08 28047234.14 8223943.418 8826655.512 8362844.287 8044259.143 1946043.954 3402655.262 2495697.542 2793564.422 3605259.386 3991854.3 2424422.728 4341552.725 2111136.952 2923616.419 2092273.885 1425209.463 2611723.127 1831683.158 8932647.514 5463021.871 2431606.812 3143650.323 8573267.678 8968821.427 2121846.521 6945921.959 2186863.549 1396497.146 1179059.826 1978483.741 5107813.7 3112733.819 2729874.768 5097463.538 9130471.702 3886188.137 2682141.385 1585699.913 3143970.664 2933965.134 2593764.365 2439669.156 8525808.914 8306205.025 11219916.4 10934594.9 35070147.91 37364547.83 10377040.5 9644799.529 6630682.468 5965380.694 3109727.797 5090398.115 2975304.186 3243089.079 3325888.415 4031683.172 3451713.758 4717804.934 7793038.633 3824215.705 3284064.143 3493328.921 3606385.139 4001713.131 1859379.98 2580642.933 4179243.4 4397499.848 5900283.331 5723688.758 3202022.415 4506499.796 3352006.916 3945431.537 2808362.183 2734114.402 2893910.95 4096718.496 5984156.31 3346166.474 3212843.146 2143602.705 3648437.861 4264296.584 3414168.002 2727899.535 4821988.816 6368048.653 8315032.782 7705943.63 9834951.126 9921164.808 34190079.89 34550174.89 11531899.72 11400685.19 5113107.643 4942895.072 4568557.02 4603556.187 2608532.591 3587604.432 3468538.81 6496306.473 2840097.337 1631566.054 14729515.92 1822492.886 5016430.346 4450728.008 3539941.197 3714148.368 2478746.2 4850860.399 4268776.786 2979585.452 4862182.961 5037625.186 2851058.203 4633095.317 2528963.848 3722089.391 3055309.558 4017674.17 3603256.872 3263027.148 3187548.576 3347149.158 1958406.763 3156636.86 1709146.822 2911087.91 3380372.084 2931601.702 4902076.502 4084466.956 8281378.97 7332455.823 11413412.97 11886373.94 33872942.36 24914908.18 8993417.649 9887961.628 4270472.82 4420198.186 4439184.913 3434918.544 3095156.782 2456906.594 2548534.623 3623896.944 2806728.549 1850081.276 2620045.445 2340864.515 4294533.038 4437171.603 2669279.83 2939348.249 2311364.894 3444465.316 4611761.494 4335605.775 4469718.688 3723066.064 3947385.005 2556076.35 3554888.056 3501792.045 4514125.96 3998407.303 4199691.914 4553760.8 2048320.012 5129899.429 4884923.474 3724030.597 3060014.297 8163648.978 2630691.224 6939234.302 6907298.236 11247653.08 10890343.76 26614262.52 35535102.29 C00245 Taurine;2-Aminoethanesulfonic acid;Aminoethylsulfonic acid M+2Na-H Unique InChIKey=XOAAWQZATWQOTB-UHFFFAOYSA-N 169.9851 80.6 2 169.9904_288.8 389496.4924 395453.0784 166897.2302 38308.98108 921512.998 1055287.61 235855.9364 893181.9351 1459535.359 523415.5047 751389.0336 1047953.847 810032.6698 973940.0749 824809.2172 844750.1133 605282.4621 1066888.657 1321804.802 910030.6689 649600.8353 1306955.662 985009.1199 1254531.205 988001.1716 486236.1768 774683.3758 289099.6229 789714.9172 946886.6026 743471.9029 1509033.805 956263.7245 488320.4185 299015.2984 359180.2502 885342.6392 895499.4189 1310608.391 546980.303 860664.5681 1032134.523 349014.298 727611.4346 188464.532 630167.5684 134429.3944 737579.7861 391503.9476 624890.1713 465919.2413 461707.0483 1139309.261 674371.8076 1139812.761 932641.5707 1403256.785 747324.5175 903713.2566 456724.3089 707091.9877 1751386.665 1430949.93 2530457.223 387712.9216 765783.534 903940.1503 588668.7531 632038.28 1968625.309 749636.1568 544383.3658 504969.8204 422644.997 466701.2599 502806.3631 482587.6455 433729.011 365718.888 606047.1563 1041372.109 1249901.475 507145.7059 562238.5008 543169.2294 573899.9466 685525.2919 437926.8638 389440.7557 330788.7246 330862.9749 238960.1766 771252.884 391855.3257 375492.8456 292657.1926 1087903.171 636435.6187 689674.4896 402884.8714 543430.3312 435804.8773 743083.3363 409278.8909 676789.0531 1032008.18 1371818.183 1956078.813 970493.8995 527049.1112 1481038.475 1078134.772 1075481.722 1186668.392 794377.2641 345337.1916 541544.0522 469616.5036 531467.7273 618013.9382 366458.1765 521955.481 415869.9618 902007.6067 286163.4612 1478997.263 357839.4308 1316374.517 839794.9965 484210.7224 633119.9644 516275.5851 245844.2476 572626.666 1587486.509 418191.7095 670831.6304 956262.1952 473378.156 431162.51 626980.9085 401090.7252 431967.6383 333640.8328 432291.7955 771134.7297 395500.1384 782574.1973 496562.2861 266026.7486 1923456.85 502103.0001 537431.7276 828994.2434 1518317.117 256010.5383 623607.5337 1075658.876 723909.5888 774394.6714 480359.5057 876483.9579 825481.5969 795526.4322 1560259.935 830941.7025 718214.3343 286335.6115 626875.3879 651705.7384 566946.2662 698665.3167 718823.8425 419231.6433 942147.6492 911593.6087 1210332.249 554643.8438 222738.5609 951908.6821 959484.3869 523492.411 523404.3846 679968.127 622266.3684 246437.4268 454724.0603 594160.7458 246464.626 1706702.874 406880.2624 - - - - - 169.9904 288.8 4 169.9977_289.3 721878.1103 0 0 0 436218.6622 545941.9431 546256.4133 540679.6417 421964.2677 569864.7295 599115.217 631124.5225 701737.9868 980653.9915 1494987.133 1729983.055 1902255.832 1599647.068 1174654.278 1079201.929 770393.2164 773196.386 897830.0637 940753.3638 716375.7592 624631.9036 890998.1677 1363764.115 2107252.552 2406817.846 2251394.155 1339588.499 764040.9188 895986.8425 861969.4381 689965.0251 717380.3098 760219.1664 1129882.244 792379.0669 991125.4726 1506653.851 1895284.868 1971222.525 1143738.226 660823.5372 0 0 0 393461.2811 449113.7977 0 748543.3221 952919.4709 1294171.257 1923577.355 2446340.187 1796072.958 1334423.797 1045973.461 1191876.914 927722.8723 885193.8835 1843864.324 1024797.04 1136873.938 884874.3121 899395.3915 932543.966 997071.6989 904169.6963 1025818.139 740807.5538 857762.4258 729647.9373 815415.394 1235156.054 1854702.228 1801735.946 1918468.8 1007038.962 1897967.608 1675864.268 1140506.042 824634.9521 781314.5272 795871.6921 703645.8353 883759.9407 823682.66 795993.4045 757646.3667 668056.8974 960428.6341 508420.7432 272357.1797 271972.4708 335617.2009 474287.8343 529354.7217 676371.2262 713882.2953 482854.9825 718111.536 761554.1459 758026.4193 970646.9828 844470.3993 848027.0452 1248907.097 1856696.573 2325866.243 1750886.684 2006308.811 1536040.204 2295664.767 1592131.101 816472.9309 868942.3319 790767.5428 905418.4376 804197.5291 741294.3652 785968.6779 704339.7752 785325.8789 977620.4977 1403243.273 1626479.879 1608582.286 1666687.9 1272812.035 857558.8301 828943.3195 922592.6077 792450.1251 911832.8444 680603.5342 663088.0277 748045.7267 688749.1604 1152796.156 608102.2022 641410.7591 639298.7678 645694.0865 965832.8862 0 516072.234 663892.825 1121469.279 978222.5247 821224.94 746571.3239 736412.3683 1043665.502 1408898.606 1852023.926 1959209.175 1087313.059 779723.9528 732012.5254 1014109.795 1784299.798 2391686.241 505797.9231 636934.054 860682.216 918470.8892 1033957.874 1701886.136 1689127.841 1962947.167 849764.3188 776096.5097 850773.1969 732371.5687 698449.4239 747384.098 611157.1941 709881.6135 448448.5614 1046418.648 1263824.913 1830130.934 1232508.836 772491.1763 979071.828 407199.6736 580420.0568 536964.0379 C06614;C06615;C20609 trans-3-Chloroacrylic acid;cis-3-Chloroacrylic acid;2-Chloroacrylate;2-Chloroacrylic acid M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple NA;NA;NA 169.9977 289.3 4;4;4 170.0125_282.9 529789.1218 923284.8689 1507586.722 1214744.294 553400.0557 759236.536 687600.5537 832544.2262 871051.3586 355717.2362 656599.5028 807546.5406 349128.1571 774569.2747 937607.4054 1004199.875 1265880.294 1006333.566 909861.6589 1080819.111 698662.965 810896.1164 304256.6432 959123.4819 876915.7275 660226.536 664661.3026 505973.5764 838473.9422 676989.4126 567208.1175 736434.4066 750927.2741 902633.5706 893709.1351 683907.6377 568260.3669 933042.2124 681387.7562 684771.3446 470681.3083 697503.0535 366390.5107 794406.68 795629.2604 989796.726 986370.5548 973748.1149 1166948.764 1351454.61 1283850.695 1148301.678 836913.093 864339.2276 1049153.442 1101950.293 976621.186 947955.5386 743981.9081 961620.8464 997029.0593 856201.8908 682523.8029 775631.81 930993.3827 586053.9372 453016.5309 910617.4556 707296.1665 715552.9821 925804.6804 521529.316 404382.9094 368182.7501 595296.9321 787445.995 687680.2396 829645.6513 638326.2312 923237.803 752975.0837 1041601.679 831025.4078 633722.7834 962706.3783 813280.5699 717007.8122 578009.2444 473691.155 712433.116 270904.9649 763955.3131 641077.1187 488188.3419 592422.4128 749060.396 786549.2651 1167383.165 900748.2245 962288.5615 789217.8983 781167.6802 795178.6305 349346.5963 642908.5435 1022638.116 857669.0257 940196.0988 619943.8569 879152.8573 777893.43 553633.5701 908230.7347 775825.208 595722.9912 477758.1075 762257.1902 529882.5178 594181.9552 268874.9065 699137.7025 664164.8908 623274.2761 479000.6455 1466488.188 1201756.975 845380.0557 769097.368 310193.609 1136290.025 1008501.989 1137859.948 1049813.871 850952.4195 896474.1664 967926.322 979760.3232 672291.7395 894598.5238 921739.3739 567701.4918 273380.4609 790959.9391 687288.0542 985127.2691 990265.7156 672842.2345 877175.7614 799615.9494 789914.5007 313972.3056 418049.245 793321.4609 233923.8594 864706.9083 376956.5411 873333.4558 995328.7278 1047119.08 438132.706 436666.3668 417891.8413 1080950.505 1132499.367 893713.4984 670098.4407 933031.2692 917530.9464 982662.2917 593450.7413 664885.8951 920325.4822 859948.7621 943857.3254 746044.4512 993699.1859 683882.4425 1236738.266 1039004.094 802747.4533 699782.2806 1051735.563 1019259.879 629265.0386 830873.4115 665637.7045 407157.3278 770749.3657 930322.684 1043257.72 792240.3465 C00506 L-Cysteate;L-Cysteic acid;3-Sulfoalanine;2-Amino-3-sulfopropionic acid M+H Unique InChIKey=XVOYSCVBGLVSOL-UHFFFAOYSA-N 170.0125 282.9 3 170.0285_88.1 0 0 0 0 207308.6961 245081.7743 232891.2583 234861.9394 355549.57 153824.4119 181975.4934 836977.5897 834482.4343 366814.4512 160808.0373 1558816.213 504050.3395 222981.6593 178629.2379 220524.3565 294312.5093 0 195602.8506 320507.3484 276080.3924 682853.55 264576.2978 642817.1153 357004.7521 436470.0273 110117.0472 151506.0324 1250709.398 1007876.613 200097.9546 809329.1294 1688830.823 357537.0311 690312.0901 376058.7015 292677.4294 1173751.765 343597.4868 401985.0597 1017240.665 291548.4828 262534.399 0 0 0 0 0 0 0 569259.5709 161329.6036 173323.7339 0 411254.5404 2278186.01 485934.9163 1294261.169 914799.5206 877911.6736 547681.9028 58579.83522 602487.1465 658914.9342 1969878.388 1451835.275 652160.0109 939334.3062 0 0 1982503.164 761884.035 491043.0399 431886.7566 516926.8491 673412.0348 188237.3082 288901.0959 1684887.612 1103965.757 0 1099482.602 208470.5974 0 289757.2666 0 293641.7733 84349.07541 0 432283.3613 0 0 0 0 0 0 120254.673 135362.9392 1720365.807 892457.8441 1299467.111 344216.8632 152881.1204 214712.8225 115418.6855 1394220.648 423353.388 0 1111609.733 458306.8929 246867.3955 305868.6798 149850.1871 87439.31005 308155.5513 495846.3855 0 0 900514.0946 740629.4634 0 985674.3715 118719.7348 654938.8974 1319715.038 0 873879.499 564502.2446 571612.2606 0 1794004.726 86072.15862 146314.6507 0 448391.3164 216346.7756 0 689152.4834 0 0 0 0 0 0 318292.3426 311421.4859 476735.5725 411578.8649 352264.087 375015.5747 361293.0436 348053.0208 0 348896.4883 411327.6507 501201.8463 315613.9231 833192.9766 0 0 0 370494.2719 370088.1238 326695.5692 351876.1989 0 429767.5497 382729.0688 337845.6445 403653.9967 418198.0462 522152.1354 359455.2326 355468.175 0 0 509488.4114 384721.4448 336521.882 646874.743 0 835916.7697 315737.6857 0 0 0 0 C16285 Thiobenzamide SS-dioxide M+H Unique NA 170.0285 88.1 3 170.0326_64 2174516.376 3665390.467 811803.7743 849628.4701 1728297.206 1346620.867 0 2170060.785 4632220.547 6180974.543 5117825.518 3343286.27 2296485.529 8844008.981 0 8042892.989 0 2446124.891 4637322.635 1582059.988 3921992.982 7549401.319 3740841.632 3661702.541 4494295.446 1072928.576 0 3254155.845 5555734.431 3820998.961 2202233.884 4062247.118 4315165.826 5174078.42 4118409.941 3361937.814 5701656.24 5723688.405 2359009.686 5317192.765 2569446.027 6725854.847 4309798.682 6238790.675 3927949.094 6574728.383 705174.3657 1350464.372 2575994.693 1938812.282 3191341.255 2471495.395 2820581.492 0 0 2203208.498 3986689.461 2660394.522 4811558.661 3547514.595 2345938.88 1517524.791 4384439.681 2947124.269 2868234.162 0 5010453.616 1918759.551 0 5202211.671 2462189.516 1996576.948 1440508.074 987929.139 1505132.357 6877505.173 1968744.852 1581010.395 0 4256526.069 0 0 1708783.372 3573348.613 5567744.897 0 0 2496780.463 14433481.67 4784899.133 2060718.248 2846913.897 3508729.043 1832007.436 2462754.958 2767371.537 2108346.814 1504792.776 1616651.41 683033.762 0 6583830.11 2464272.714 2724328.409 4236599.913 1414277.77 9059820.56 4933101.532 0 5113529.335 651401.5664 0 5767797.838 0 0 0 0 3168949.674 518012.78 4590208.343 0 1810670.774 0 934102.6248 3275318.056 3097412.364 0 5020852.445 3618333.676 0 4343736.098 3629130.013 4253744.821 0 7056461.422 4400350.03 2459979.031 3581850.584 2831347.92 2750171.078 3567167.356 0 1005082.983 2361754.075 1469173.495 1758710.467 1624442.384 2196364.648 8657234.06 1766360.773 1667250.635 7522627.063 0 2753998.101 0 3563432.243 3947271.306 3871946.378 5645920.321 0 0 2440221.978 0 0 0 0 2096159.872 0 1436192.193 2635273.72 0 0 800671.6021 0 0 6589430.08 0 1897723.133 3198509.716 2573065.222 3474919.717 0 3912320.455 8938082.277 2380220.508 0 2007466.878 1158092.569 1388134.937 1817090.853 6688300.088 C04437;C19027 1-(5-Phosphoribosyl)imidazole-4-acetate;Chloropropylate M+2H;M+2H Multiple InChIKey=RDQUQBHPMYFYMX-XIWVQZPPSA-N;NA 170.0326 64 4;4 170.041_118.9 2460222.681 8083342.275 6399404.768 6264386.497 22081355.49 14563257.56 5574594.655 10165817.51 25907520.16 12456827.33 14942429.26 13243222.41 22567643.04 7577321.097 14529416.88 4142924.164 12681429.51 12595023.29 7586478.355 0 23194474.98 21556674.28 9038101.183 8402866.769 22511820.02 16280997.1 18428073.79 15705104.8 22687974.54 12267949.44 21286059.62 11629544.46 37609110.34 31242879.99 21263510.56 42246821.92 6767729.031 18314740.78 9284478.388 10064981.16 11911087.95 27665115.4 20784157.21 17752554.99 0 25247402.14 6804878.121 6082298.89 9001323.256 11178941.7 6763235.825 6292476.821 8953154.85 8627819.063 11038184.83 10378489.7 13060151.63 8524338.939 12214316.39 19127654.02 6571830.061 5689591.471 10907439.82 9786154.046 8183292.377 4773792.087 9907148.622 7709221.365 56704708.22 17163199.74 10457155.05 11914629.7 6648613.588 6007309.181 10768217.71 44294686.14 15077102.15 7247646.804 7350235.72 14140535.49 12333613.59 13026801.14 21891373.75 28149424.61 14380511.81 55205984.6 12777644.4 18386176.33 7535971.884 22865392.99 9986988.459 14566776.03 20549529.77 9813721.165 5418755.561 4797170.355 6809440.743 4470100.205 3901929.596 3854925.879 4489310.838 4209793.183 13698150.24 16181093.23 18715334.24 6635865.894 12860296.86 10553821.85 8975506.704 31322828.93 26920780.54 11494426.82 22766599.76 10544729.23 10418230.06 14098671.59 10722216.46 11262417.11 11574820.95 11139687.55 4877845.095 4649352.886 6305936.357 10501641.87 27682223.68 34543571.97 12047161.03 27364066.52 56284292.64 47652626.26 28485081.78 22069948.49 41220612.52 15332709.12 32272882.02 11945616.12 11415320.53 14678867.79 12254886.36 12305842.73 12386974.06 12313300.12 3678878.087 4118905.72 4840947.734 2036653.393 585876.2982 0 594498.4114 988862.7898 18309878.66 674785.7294 8135053.246 3697485.687 23335834.96 21252101.92 12474542.96 16276815.13 15741483.76 26910925.41 15667970.82 30670892.93 22272688.44 20441211.78 8367432.153 27531419.02 11145882.25 676772.527 137901.3707 22806827.07 29412512.93 11440870.44 3404155.853 25789905.94 24738131.06 29808407.28 30328284.73 9595959.875 18631569.01 11807249.97 21800987.75 10850397.6 11118323.39 45147481.69 26283329.45 21170567.28 12721381.45 0 345362.2474 1755869.431 730637.7148 C00258 D-Glycerate;Glycerate;(R)-Glycerate;Glyceric acid M+ACN+Na Unique InChIKey=RBNPOMFGQQGHHO-UWTATZPHSA-N 170.041 118.9 4 170.0467_113.1 0 2566026.575 1998518.536 1898458.138 14353870.83 13785123.25 3946927.19 7958143.881 9215977.086 14384263.41 12720094.09 11230551.95 12016717.55 11384831.48 6184070.787 15895771.93 10076114.6 4855260.892 8411196.933 5434753.128 9920145.289 17318440.45 5726604.541 5272506.766 13904774.78 13642839.68 6843254.895 9114550.227 11293694.94 10841237.02 9537572.058 6725746.703 12746532.31 8361454.66 10553308.01 12010296.8 9358181.413 9404635.517 5075455.949 6767353.083 6287691.96 13154663.08 14903063.46 12071546.87 15339927.41 14322653.83 1861816.503 1535171.465 1801163.679 2442900.334 1851579.854 1728787.715 4005196.669 4993143.944 10229519.25 5994316.254 6249875.114 7874648.134 7787806.768 8511232.905 4145355.575 5386822.579 10547235.82 7345335.839 11181391.5 6813903.192 7312851.211 9358217.671 9824589.084 9671752.174 7485182.77 10595359.52 4784416.242 4544885.886 8474470.998 14924584.68 9729249.099 6689553.332 9742739.312 14088134.43 8433769.067 6741908.592 16794879.04 17990367.44 10110073.84 15980518.75 12689442.97 10005089.54 8883747.289 19116926.12 8313907.338 11739146.19 14601144.98 13903491.71 1930158.733 1655947.556 1936711.276 1851190.432 2046008.959 1866505.384 3527960.623 3616447.087 14066202.46 5926114.357 11788421.67 7738249.88 8909265.127 8686537.182 9321090.323 8750646.238 11473951.26 7244259.059 19158438.44 11018743.55 6724615.437 8161944.189 7304144.758 8905387.443 9919211.066 9063300.458 3256482.155 3049453.464 9115760.286 7987830.083 14112077.32 14818560.92 8403967.119 11016639.13 19615277.45 17424613.97 17128292.9 11555811.16 13104988.89 7618572.246 13660886.95 7886059.787 7393251.585 8305319.44 9896422.04 9586494.579 9414042.809 9316022.097 1840544.218 1756360.018 1795412.866 2445770.526 2568413.563 2531912.344 3229734.039 3271380.307 11306917.42 4048877.433 5020950.842 4179466.248 9605082.824 13438114.65 9157147.779 12232034.09 8478725.916 11706275.7 13922993.25 15726297.99 13411602.16 11334419.07 8769771.62 12451561.1 8149931.993 3320091.684 3145092.371 14440725.5 15226626.49 10749509.18 5062196.958 12742274.96 14733495.71 17337268.64 13046942.9 8625612.131 11117394.77 10722516.85 12521624.51 10395190.59 8839197.135 7064341.689 10000194.14 9466864.67 8997613.751 2769761.286 2530152.68 2502095.503 2298293.962 C03686;C10942;C11214;C12402;C19979 O-Methylsterigmatocystin;8-O-Methylsterigmatocystin;Inabenfide;Thiocarbohydrazide;13-Diamino-2-thiourea;Rabelomycin;Ustalic acid M+2H;M+2H;M+ACN+Na;M+2H;M+2H Multiple InChIKey=JKUJKKGMOZDDJV-UHFFFAOYNA-N;NA;NA;NA;NA 170.0467 113.1 4;4;4;4;4 170.0519_95.5 412446.8494 1302210.816 1367405.403 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3604882.708 0 0 0 0 0 0 0 0 0 0 1285609.359 1292703.119 1864892.695 1516232.518 1736011.848 1152885.886 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218678.3171 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 622967.0917 411545.374 1626428.888 1088651.215 937537.5682 1054400.513 0 0 0 176052.9193 4653360.597 0 0 0 0 1871625.523 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387903.1905 0 385626.243 0 0 0 0 0 0 0 2678207.601 2730629.136 3012361.57 335681.6326 2853543.159 134955.2581 226870.3914 402539.1042 424041.6995 913734.9103 739847.4003 578523.5276 630603.4899 367885.2297 378791.7466 0 0 0 0 0 1372200.422 0 0 0 0 0 0 0 0 0 0 0 966394.0223 702231.0942 0 0 6680418.736 0 0 0 0 0 0 0 0 0 1285945.866 0 663440.0007 1177512.304 510652.6727 495764.4471 562714.8317 621577.5289 732954.3081 735557.6106 - - - - - 170.0519 95.5 4 170.0554_78.3 3049066.531 341147.9628 415043.3029 344831.2571 4203819.137 4378301.103 1258224.605 2225486.109 4356216.332 4942769.748 5619788.359 8744461.609 10049473.09 3663718.993 3333314.33 7426372.642 4943335.014 1355779.858 3177941.904 4196065.127 4482504.245 5701585.215 5142550.585 4796249.783 4280556.149 4452102.988 5961716.982 4361698.818 6781640.438 4247111.663 5559681.18 3686809.107 5874282.811 6095944.073 5006003.15 6484119.529 7461865.476 8664980.215 3865145.413 5266065.871 6785166.288 8240031.446 4697918.64 6196189.657 4167571.336 4293509.838 492527.2614 434040.9068 172008.2986 1689066.792 1867675.624 1795848.364 2019378.773 1977982.593 4147231.243 2580551.601 4115510.827 3431374.718 3533198.587 7659473.564 3652527.947 4944798.212 7814975.088 4864385.624 5268880.561 3719151.562 2714762.592 6384598.043 5380139.809 6795385.579 4333770.18 3370070.31 1939396.581 2064329.61 5439631.146 5246039.565 4044322.865 4084607.497 3610075.408 5318040.539 5388273.259 3840484.005 6116463.485 10189004.14 4560738.942 14940601.7 5296087.744 4274895.917 3894930.596 6330499.251 3136962.662 5289306.968 3841702.226 3635383.588 1752746.897 1794383.832 1629883.622 1556875.759 1707382.958 1754514.192 1772200.517 1812809.244 5126271.777 3020616.146 9432815.382 3478548.192 5229583.54 3328544.211 3743477.767 4703897.558 7886062.543 3435204.613 4696296.686 4776144.188 4035935.684 3603964.666 3810551.63 4896100.767 5141732.71 4744454.27 1743616.695 1691623.899 5933117.21 5368616.608 8912316.731 5197776.511 5265578.598 4081772.463 10389330.11 10407232.52 5055025.638 5165127.417 6918998.379 3378352.633 10832159.99 3407600.179 3700463.821 5021560.042 4559919.108 3366568.784 3239935.434 2988514.261 1659996.4 1584408.858 1562029.205 1289766.318 1588050.748 1572215.851 1411526.759 1436819.447 3219569.333 2305545.8 2726356.635 2344834.672 4896727.837 4799876.772 4550458.091 6971619.257 4427675.043 7234367.45 5407277.344 8371288.2 4271812.654 4818353.623 4741070.629 5756182.777 3812505.631 1410308.208 1387662.091 5568757.472 5852182.44 7356937.729 2436562.479 5128232.102 8909609.721 9375609.21 5680158.909 4552466.028 7355659.141 5411663.337 8715253.783 6086447.742 5101406.494 5048661.438 7311359.496 3265154.164 3124228.427 1557119.869 1537795.245 1276946.791 4365224.792 C00813;C11116;C13403 Barbiturate;Barbituric acid;Malonylurea;1-Methylparabanic acid;Imidazolidinetrione methyl-;Sodium caffeine benzoate M+ACN+H;M+ACN+H;M+2H Multiple InChIKey=HNYOPLTXPVRDBG-UHFFFAOYSA-N;NA;NA 170.0554 78.3 4;4;4 170.0612_70.2 39214701.71 28525892.7 22277297.98 24920515.93 36362270.96 35364952.91 8515693.066 18357854.73 38485107.46 38857828.8 48137879.59 75012855.17 105256474.5 30685036.99 26203843.3 65885480.19 41765712.53 9089156.129 25543562.83 33400250.77 35695772.98 49508139.05 45542317.35 37969834.62 34467594.54 34832956.42 52470490.9 36545100.04 57760356.14 38575148.12 45192541.44 29789057.75 46858896.82 51268514.61 39058857.07 53398757.22 65555828.11 79884310.36 32508550.81 45639972.54 59047592.64 73126969.82 42178393.41 51574267.09 35465255.53 35076367.71 30834926.95 27813856.09 46892841.41 36601852.46 34786887.39 34197156.68 19872601.8 20039560.29 34366600.16 24868088.12 33913455.9 30976133.31 31617198.26 67281051.19 33309238.46 43553041.34 62471333.03 43208933.43 44459158.64 32058274.43 25478263.28 52264791.26 45367442.22 57978049.59 37468312.7 30165377 19183955.54 18753818.08 47186662.85 43385842.88 35182129.1 35398826.59 29690213.01 43740539.85 45015158.39 33653272.8 49554346.43 82082486.31 38676269.01 133244818.3 45186254.18 35423242.28 34427484.83 49271341.16 28656646.78 42822580 34074159.28 32167058.42 45169383.54 42707219.1 49980875.71 32758525.35 40277021.6 39337646.91 15654468.65 15538135.62 41188942.74 25487898.7 77925385.39 29153920.76 45512529.03 28210525.42 34380410.58 39871165.37 68287257.75 29102309.15 42597338.16 38974685.19 35197031.22 30138019.65 31468119.76 40973603.38 42112407.72 41732810.85 15551913.35 15275194.5 47192948.91 45435648.11 75169390.52 44071404.47 43931958.33 33821211.31 93670584.13 85705297.08 40875122.76 43100554.71 61174540.92 27144572.3 86767262.56 29560578.96 30747502.57 40489656.28 38845872.29 29664593.05 26800747.14 26411479.92 52935266.85 50894952.66 60314663.62 57016163.68 58283247.39 58842185.73 10122873.36 10741889.62 25415893.95 19226501.92 20768947.07 19192641.37 39292208.14 39905802.71 38240997.96 62482743.9 38135433.04 56878192.72 43121329.78 61588473.56 34852957.76 40806139.59 39899325.11 44754979.42 30371246.93 10331575.86 10534678.06 43827170.29 47983046.35 65239250.63 20330673.82 42221700.78 72842459.78 73144585.61 44872506.67 36868615.61 48314392.12 41427182.62 71559693.78 51741646.59 42087437.63 40874312.79 60112405.97 24570857.49 24098816.28 43060443.19 57052878.39 61478793.04 46053141.09 C17245 5-Methylthiopentanaldoxime M+Na Unique NA 170.0612 70.2 2 170.0652_86.3 1749739.399 0 77408.29097 0 634121.3378 392125.2221 645295.702 574187.4647 1006135.12 1405370.53 1266073.702 1485822.306 1296231.722 866728.7028 0 1469876.631 859031.2333 791156.897 706717.3072 826100.1822 647201.3239 1164836.098 547018.4917 309170.5735 424404.6927 674257.7309 197159.7499 0 1496914.06 2558503.964 535679.8369 1224371.618 322957.2137 543912.2275 1215950.749 790566.5301 568428.1776 993652.013 955838.3872 1194066.053 895440.8538 1576853.427 600853.7049 1177500.799 481673.0767 415908.0975 113161.6794 0 0 293996.9495 104568.0168 73467.78397 75063.5876 86842.32799 789708.1222 648160.8278 733626.8968 733626.8968 769112.8215 592141.6098 1101738.887 1033391.721 1407005.535 1519202.09 855666.2338 1043773.081 551459.0257 977427.4235 1087867.841 1410791.97 954290.264 741321.124 42290.48482 46843.15356 603160.3171 830903.1528 836084.7534 1527860.975 764680.6242 894415.5171 740609.3682 1036312.267 1229431.966 1256664.712 2004149.229 2608797.141 992384.0409 648021.3113 860003.2055 1019018.415 755180.2113 921553.9227 265400.4851 227561.8242 70313.82404 196581.177 557690.3222 0 429158.7676 169987.1115 76246.36052 74055.19285 714808.4331 568578.0086 609340.6118 596716.5027 1003614.741 849518.7332 0 532047.3465 1068303.567 772691.4034 1586731.297 1197087.429 616322.2695 683220.9092 662773.6308 1204386.267 1081057.171 1080119.972 120948.7217 204601.5777 936878.994 933904.3005 639163.7684 430563.9507 1621156.643 790887.8891 2267625.483 904626.1698 1164427.679 937055.6152 1215979.334 595026.5129 1151246.66 1713265.8 771517.7538 749039.7421 1209961.102 1368208.321 262345.218 339636.0246 409192.3823 312605.4082 615037.5658 408221.6526 366961.07 390281.4011 316842.235 266453.3164 0 592884.0289 445596.953 577979.4751 596937.2673 765999.6887 1223789.08 1355211.953 671339.9339 1035408.444 1388399.674 1095851.616 1211333.954 1114961.374 3629550.701 413655.4222 812592.2635 284266.4629 303042.7597 984920.6657 872303.1519 1074379.152 537465.299 972961.4707 1243823.355 838863.439 1339917.798 961651.1066 1530292.664 1070960.038 1345591.888 1329311.238 740546.2339 748438.0678 901288.0024 361197.8078 406210.4985 301704.7137 388853.0159 593077.546 698017.7522 C01701;C10049;C10360;C10422;C10542;C11576;C11581;C15511;C17742;C18783 (-)-Glyceollin I;Glyceollin;Glepidotin A;8-Prenylgalangin;8-(33-DMA)galangin;8-(33-Dimethylallyl)galangin;2-Isoprenylemodin;(-)-Glyceollin II;Wighteone;6-(33-DMA)galangin;6-(33-Dimethylallyl)galangin;8-(11-Dimethylallyl)galangin;8-(11-DMA)galangin;Glyceollin III;Demethoxycurcumin;Dimefuron M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H Multiple InChIKey=YIFYYPKWOQSCRI-UHFFFAOYNA-N;NA;NA;InChIKey=DDJVLBCETGUEBO-UHFFFAOYNA-N;NA;NA;NA;InChIKey=MIYTVBARXCVVHZ-UHFFFAOYNA-N;NA;NA 170.0652 86.3 4;4;4;4;4;4;4;4;4;4 170.0802_11.4 225662.1865 115241.2504 126539.1592 141283.0668 7741260.398 7456161.706 137465.0948 168680.4063 99421.895 88289.21795 112067.8321 172499.3008 144843.448 175373.2726 147202.8145 168593.6971 156823.8458 154462.6344 128009.8717 121644.8169 128200.8164 134177.5247 136658.1919 140220.6485 7310782.665 7202261.49 400277.909 130749.9746 147837.452 111265.6567 152415.7439 144984.8117 134602.5381 123785.1044 69437.57733 110503.6073 141499.2633 130690.708 372499.8331 100249.3221 128784.2587 150577.4397 106727.6062 108323.1938 6676293.637 7377314.679 137513.5228 0 128628.4819 155550.4277 121847.9064 138093.2528 6410914.645 6427087.523 175732.8077 233361.8969 138771.6352 228285.9055 216786.0152 179520.0738 217412.0595 171317.4843 199215.7094 210827.1202 223821.0622 160774.9788 107106.6767 190473.2322 1510323.987 1352028.585 128174.376 119095.3245 6607374.594 6787278.389 127021.7298 159026.0808 146008.3853 204065.8417 167004.4216 195660.5427 139617.097 227209.3509 112723.7636 121883.7379 138218.4617 0 112330.6239 163672.0944 193643.3112 98531.68149 145487.0172 185487.826 9026375.961 8323425.236 161951.3785 102875.3419 61678.40601 206382.3998 131880.7502 203080.1203 6435929.361 6496623.829 191912.9519 156664.6511 181491.2093 140717.278 209804.8955 175906.5479 0 151986.5654 166289.6929 152643.2296 192763.9438 177383.8268 217889.965 165871.3065 154074.1886 132020.7869 160513.7199 164348.1387 6272045.553 6032332.116 195579.3267 124546.2771 133906.3265 655438.556 140714.0464 189298.7909 0 205355.3926 188868.3398 122160.4835 134919.7609 172650.3728 150938.8759 178497.8722 199416.3308 174659.5755 115989.8226 119626.8975 8598950.031 8775338.035 204089.2459 150797.3311 245806.8088 144393.9805 127154.1536 163589.5644 6285954.502 6199326.902 150026.4321 197708.9472 197431.0238 164096.9461 124113.7234 183432.3496 47465.63141 128643.7028 104882.9701 140017.9741 154879.7977 132130.6117 167981.4399 0 95390.68607 0 110055.8617 6051806.635 6167364.428 160568.8633 193173.8211 203165.7667 152542.5393 163191.5507 136124.4735 131393.9861 145428.0441 89942.87332 101315.0002 157372.7446 125541.0829 179892.2577 195135.5826 134904.2698 226140.7654 8158258.633 8346995.193 126926.6253 172052.5026 118518.371 219451.7331 C00314;C00547 Pyridoxine;Pyridoxol;L-Noradrenaline;Noradrenaline;Norepinephrine;Arterenol;4-(1R)-2-Amino-1-hydroxyethyl-12-benzenediol M+H;M+H Multiple InChIKey=LXNHXLLTXMVWPM-UHFFFAOYSA-N;InChIKey=SFLSHLFXELFNJZ-QMMMGPOBSA-N 170.0802 11.4 3;3 170.0922_93.9 227277699.5 495817352.4 405851608 417062018 149174854.7 153474897.7 30718210.42 43560668.52 193570745.1 68264081.35 73825516.64 80815164.13 93457053.61 82346596.13 57553929.62 83060780.99 67278098.61 45252489.91 67677182.32 43577689.86 107208848.1 69552514.04 51698440.49 71157991.92 142389773.8 138280997.2 215032427.2 84419339.37 64033222.12 48491677.69 84973844.84 56401777.08 67088840.67 98439208.77 80271073.42 171700738.1 81323188.9 58967115.36 54777998.99 78560699.17 62557665.17 81788546.7 78102310.1 67565938.52 129096472.1 135763008.8 386085573.4 393784794.8 517650959.1 440983239.3 435467745.4 422393181.5 88957263.36 94846902.66 63424444.78 56690207.54 71449232.44 43428643.72 53456888.74 71252311.85 47747069.26 59798622.69 77130801.43 53595486.82 49957362.4 39103535.38 70581641.56 64769956.61 348878578.8 85666126 57953450.23 80253097.45 91687287.78 93416190.06 78416106 190476649 69987200.01 48241352.6 60082337.43 76439569.42 58830419.2 61303843.9 74815389.38 91791308.31 93414471.48 346864430.8 74317318.61 76577736.49 63244592.59 97207036.81 68165830.24 91975349.3 191275559.9 180251401.1 358687275.8 397564445.3 379677101.5 361486651.3 351283783 350571569.1 59571485.97 55819925.46 75111998.81 141367655.3 136895332.5 42419849.02 69035126.22 57101298.37 70600025.76 670919826.5 70817164.89 36701866.18 89401006.9 75448203.5 55264562.41 53367688.71 55166303.22 77682593.68 76068684.53 67226417.55 57315005 57068560.6 60384402.21 49066365.86 79399248.23 211736278.1 48089096.04 187744167.1 114913760.6 112687597.1 120847795.8 73742453.22 160292011.8 53012983.97 323501091 58574095.88 82648755.48 75503819.2 93527196.73 89518270.25 144444271.4 143820264.1 269191062.1 258151771 343922653 358105615.4 321432559 342595044.4 31954378.97 33363537.19 83751370.68 9739242.733 57910369.93 15681528.87 97943895.33 79375262.62 58178929.85 87450578.32 29963293.13 77859444.07 118522415.3 145706439.1 85899483.31 60559597.81 50747350.35 104873923.1 55999260.55 27621716.09 31474494.45 115548121.2 105696805.4 67153715.45 20522081.24 102183916.4 172585212.3 164294379.6 103210233.4 56536787.73 213105916.2 88207959.17 173510631.2 82830802.04 68938417.22 313299846.3 138596447.1 131782425.4 147420074.3 311502656 337210176.3 394893804.4 528921125.4 C01152;C01152 N(pi)-Methyl-L-histidine;N-pros-Methyl-L-histidine;3-Methylhistidine;1-Methylhistidine;Nalpha-Methylhistidine;N-Methyl-L-histidine M+H;M+H Multiple InChIKey=BRMWTNUJHUMWMS-LURJTMIESA-N;InChIKey=BRMWTNUJHUMWMS-LURJTMIESA-N 170.0922 93.9 1;1 170.0964_144.5 2278709.876 2823339.077 817184.1521 4535992.199 4287065.846 4213659.147 4205524.578 3385026.902 3848399.868 3466118.615 3681046.153 4251184.628 2658115.189 4219210.013 4390745.283 5084545.609 3926258.591 4536657.65 4584646.298 4144011.494 3608682.282 4296493.228 3930523.687 3097494.951 4427738.787 3785496.987 4329036.309 4993117 4140151.302 3618938.036 3337951.608 2498615.652 3157483.163 3421354.795 2984087.416 4583136.15 3041174.082 3048732.664 3709892.604 2489917.417 3834626.409 4485971.348 3754792.139 2249045.294 4657745.078 5084709.171 3066859.241 2862778.65 2192255.344 5107974.818 4300326.558 6094886.322 3370941.392 4591212.312 5414005.935 5462136.322 4917216.874 3369386.484 4633582.234 5460488.495 5165213.03 4743691.053 4473671.41 4603272.401 2306441.121 2763133.235 2013226.002 2796679.15 4381913.874 2620758.022 2790603.021 1770899.452 4529331.109 3747886.602 2428671.849 2734409.033 3531736.079 4243143.611 3812497.324 3290494.966 3741429.426 2219964.651 2804040.046 2360816.429 3084886.717 3237706.788 2183694.462 1909985.005 3126909.689 2944322.69 2144877.223 2330263.43 3122845.572 3924033.66 3769114.276 4342351.403 3516305.4 4165710.657 3361810.721 3757646.032 3082847.73 3482832.088 3157709.458 3418148.96 4815374.494 3649763.38 3200775.637 1737642.43 2789362.457 3249796.416 3688320.231 4124557.288 3455955.844 3217574.325 2821158.42 2649565.818 3103921.356 2338290.458 2508671.352 2944241.679 4906357.414 4538658.921 1585383.744 3157329.298 2090337.435 4284742.602 2350864.731 4099750.804 3225503.438 1839585.39 3902931.389 1641469.372 4338225.913 2144525.576 3108886.214 6743906.519 5025449.82 1977361.135 3225258.28 2845114.72 4300734.174 4991186.129 4287527.13 4303460.725 4060322.65 3511444.49 3446517.189 3188737.572 4329493.735 3750573.768 2854469.707 2378939.115 4039344.827 3376481.479 2672886.018 4816061.273 4015877.586 6300159.21 2659911.87 2846379.627 3949126.747 4084183.844 3797153.658 3363815.696 3830537.507 1470241.874 3257955.871 3404876.297 4114997.174 4545250.404 2551583.77 2653844.378 3423119.833 4000764.194 3818523.531 3455923.663 3165708.405 3102514.09 3946021.076 3816559.679 3233268.225 2010155.915 4138353.468 4374565.793 3162952.975 3510749.99 3335340.116 3434196.207 2820482.181 2958302.593 2756345.098 C10998;C11016;C19319 4-Aminobiphenyl;Diphenylamine;NN-Diphenylamine;5-Aminoacenaphthene;5-Acenaphthenamine M+H;M+H;M+H Multiple InChIKey=DMVOXQPQNTYEKQ-UHFFFAOYSA-N;InChIKey=DMBHHRLKUKUOEG-UHFFFAOYSA-N;NA 170.0964 144.5 3;3;3 170.1176_22.9 1203339.587 8934139.839 92543.6569 238234.2013 11606407.84 11490601.57 5843385.945 536897.3398 2067423.15 103352.5864 51566.05837 1863728.653 3890305.384 2863388.206 712917.5247 11421613.85 4207246.185 1245732.893 90760.03706 0 47994.45546 729672.4251 177657.8214 95381.61642 10971867.7 10938887.41 5055452.01 424358.345 134218.279 81958.49799 44519.93408 118136.4045 131540.2001 0 1200129.508 2668120.011 286302.1796 32999.17727 43462.47783 0 74447.22385 88556.4578 4463455.712 97816.29024 9530537.998 11073103.63 54500.16444 148466.3567 3579961.141 3870562.346 1071254.63 978684.3306 13515201.98 12257245.83 3885851.851 3074596.362 1383223.399 889650.2074 767520.611 860142.2769 924396.5303 897421.2347 935633.8191 1107589.498 1744390.918 1099378.054 1914334.281 851583.1602 741192.1479 880864.6993 631246.7842 701920.3752 11558332.31 12385766.7 1024170.452 832822.6381 768803.8127 698180.6366 668228.96 752444.1807 685572.6335 856649.8567 802253.1412 710059.5263 695558.5867 646844.0099 687235.3737 679564.7006 626596.2484 682142.0429 607590.7859 653474.0436 13769344.87 12998992.5 1025149.262 701535.1293 4894104.951 4274239.333 0 0 9895818.833 10070153.92 0 0 0 0 0 0 0 0 0 0 0 2342869.044 1482176.813 0 0 0 4346217.102 3820538.244 11281055.61 10165194.27 2575904.828 7267842.704 1552404.497 1974711.033 2502061.105 4348874.065 4748604.161 2481080.161 3789303.442 5022192.187 3698154.469 0 1815990.193 1304745.951 0 0 5968626.252 0 12134793.1 12164589.29 0 0 3719616.673 5138246.935 900959.6307 998365.5157 4942829.741 5031579.586 1306921.982 838341.3134 862977.5914 884026.0574 859707.0941 1360192.61 1068358.793 855150.1858 2442944.849 1816261.019 859382.3623 2522444.588 5895821.118 5469427.083 6144231.494 1975893.967 2558360.257 4689509.215 4847323.804 1132060.708 2301601.653 1056818.411 883120.934 824547.9738 845160.219 2403337.76 814002.1847 1053805.891 755235.6834 808316.7115 820238.6127 26963289.88 826016.3367 859052.0676 882248.2606 5394967.526 5635364.836 1121380.715 859397.1966 3192946.823 2226856.072 C17730 Piperidione;33-Diethyl-24-dioxopiperidine M+H Unique NA 170.1176 22.9 2 170.1328_95.1 610844.0209 1542811.037 1181283.269 1560619.803 0 0 0 0 304556.9037 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 66098.41828 0 0 0 0 0 1928148.869 0 0 0 0 0 0 0 0 0 0 0 0 0 1170600.589 1360290.405 1855617.985 1492444.02 1393408.741 1274069.524 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322113.7613 0 0 0 0 1595154.894 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1388875.903 183604.8074 233477.9299 1118905.297 1109901.404 1076379.431 1133851.611 333354.8639 346897.5394 0 384969.3328 0 0 0 0 0 1574171.517 0 0 0 0 0 0 0 0 0 0 344824.6044 0 0 0 0 571004.4991 0 463634.9245 0 0 1328070.881 0 0 0 0 1118633.02 0 809229.6511 0 516396.3251 487989.7891 0 821241.8115 933625.8351 1029886.057 908533.0913 660712.6718 752400.0444 0 554132.8784 0 0 0 0 438191.9592 2298283.784 920059.9586 0 0 0 0 0 0 0 0 0 1842456.01 0 221556.0235 0 0 0 0 0 0 1519338.452 0 0 1062349.071 0 2946811.716 1241261.438 0 658400.0891 396625.2716 346618.8702 440177.4713 588240.8973 637826.3761 781043.7106 867462.0759 C06954;C19134 Diethylpropion;Amfepramone;Heptopargil M+H-2H2O;M+H-2H2O Multiple InChIKey=XXEPPPIWZFICOJ-UHFFFAOYSA-N;NA 170.1328 95.1 4;4 170.154_10.9 475440.7387 846997.8761 376897.2213 318946.606 535704.1809 430225.1964 399599.4969 351923.4645 359852.1923 358900.1567 350989.9923 379667.0204 373676.8386 444479.452 338130.8823 354199.2852 358058.296 346152.1858 353064.5089 349227.6778 373009.5217 355702.1948 388430.6176 337258.6451 313291.6496 401637.3689 365535.2348 345350.5858 342139.1232 362047.9735 337504.0672 342862.8535 270344.2134 372784.5915 9640309.463 2207174.167 409228.0988 569658.7504 390539.8501 346008.2594 507524.0243 842209.4915 393654.6386 374740.4955 305142.8133 407459.7572 357841.0805 332179.0326 992547.9392 1435726.392 445496.795 412263.3244 478060.8474 462988.6851 486397.8227 383572.0284 761778.3363 756554.8235 9962995.499 522785.9985 403344.8993 397630.5274 429408.1087 585560.6498 590083.0375 571121.9079 493618.1473 431137.4392 471943.585 464570.2096 383962.5224 370123.5869 556145.1043 547774.0382 450534.1199 463018.9615 423586.9351 410688.2366 391473.6911 418854.9965 464720.8764 442015.0095 478742.1855 424345.9906 447811.6282 510170.7538 525080.3295 411006.0196 372380.9664 476686.7281 429492.978 447248.7733 532419.8525 488104.7439 428923.6863 433570.5172 1003645.263 3367284.765 475817.877 324978.9969 804040.007 921099.6797 695765.2566 319809.8301 790510.029 799730.7049 539210.0232 977064.0593 703327.7409 1099745.284 1039993.841 872797.5753 710419.545 473539.3189 426063.8155 486018.1664 1179927.243 635661.2194 263349.8226 811063.6206 660437.6277 862296.2501 510362.1477 727274.2219 807338.095 1530710.424 763217.2278 771217.1287 614823.2238 253713.3515 577363.3968 531737.3507 313915.5164 422912.0874 242117.6531 401836.257 480190.38 677626.604 322302.9385 389413.9576 1029810.184 1313661.969 335795.4949 510150.0921 0 846788.8656 885848.2667 603139.7741 549128.418 730372.688 808382.6293 547763.93 374385.2249 752753.2737 1014474.002 774458.326 661302.7528 820142.5773 1328255.54 826771.1556 745823.4642 850132.9796 1001066.23 840292.2624 707361.3062 616717.5482 621896.6376 1109858.424 1020820.735 233056.3298 576573.2673 153802.6912 210523.6372 247390.1644 603054.7732 721016.6249 632702.1896 351586.3453 620975.049 387167.4204 284556.4315 375264.3131 545279.5179 475966.51 541694.568 914671.0252 942315.7012 214685.6984 327311.8801 3248488.319 356427.6681 C10163;C10773 Nitramine;Lupinine M+H;M+H Multiple NA;NA 170.154 10.9 3;3 170.5146_190 317576.9243 127456.1792 1045257.165 1002959.69 21281438.65 21348277.78 2189655.359 4374706.398 6796177.272 9607857.096 10244899.55 6261991.041 5994564.274 9625842.598 3791045.316 9479650.916 6019952.086 2995628.035 5392165.352 5015588.991 8452949.773 12370714.56 8801038.452 6144598.289 17405737.99 17873643.58 3877789.382 6228264.064 7186613.35 5870223.651 5667249.901 5842954.448 5894891.494 4715980.337 6386066.865 6545531.244 5350581.445 5459226.129 3340134.244 6283714.82 4123385.206 7778741.975 7561855.657 7510013.705 15067588.73 15529441.05 559519.8711 368217.7703 0 3203312.617 18985449.07 20288107.01 6182996.668 6065836.607 8327816.885 2552495.779 5401330.075 3590434.561 5589874.221 6118205.672 2300110.921 6124921.588 18340434.5 4678409.794 7327735.041 1757224.966 1793057.792 7505782.247 2534915.88 3577931.464 3689266.993 5747662.344 3636538.789 3347253.022 5454835.458 8962737.471 3826551.1 1187989.634 2699664.134 3789512.282 2099695.045 3487602.029 8560864.213 5970045.372 5690954.151 3417923.857 4158917.136 3096344.947 5944095.358 11122795.99 4703909.087 6543637.071 16903846.1 16491103.11 11975154.97 11281178.85 1088697.503 0 1414368.548 1368579.32 2329723.027 2527790.678 8799563.465 978516.942 4522057.549 5975079.201 4332506.267 4511381.051 9052800.408 7468813.424 6591115.767 4007363.467 14716068.7 8857865.654 2511829.137 3606601.093 3053240.178 10191478.13 8020962.149 7961697.833 1181694.503 1182811.81 8500341.321 4872595.16 9126072.75 9917625.082 5666865.389 9289423.162 13969545.65 9538392.167 14436332.94 3828666.92 7189674.446 3007262.072 14790208.29 5183278.578 4075732.955 7506095.151 12629090.11 11422439.28 15611849.9 12573721.29 56385.45814 0 0 693506.8117 0 0 965774.7207 458543.7017 8515948.129 0 1369271.324 1224685.74 9500583.484 8692813.026 7617692.915 8531260.494 3468701.685 4614302.735 11435993.09 11954956.96 9963210.953 8325620.413 6840816.885 9880181.569 6042278.556 794693.7152 299201.396 9227522.077 9893223.269 9641473.227 3571638.703 8136719.823 11981987.87 15700162.39 11552479.36 7368643.106 9246501.689 12101469.42 12624618.49 8626896.811 7824462.48 10518910.33 8971714.863 10310958.64 9260789.85 0 0 979819.8283 929821.6625 - - - - - 170.5146 190 4 170.5631_114.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1328061.611 1386723.696 1492510.225 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2323238.747 0 0 0 0 0 5343399.54 2439841.707 0 1823653.136 1467278.997 3082306.078 716890.3549 1038038.696 1159700.833 0 0 0 0 855354.9077 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3294168.804 0 0 0 7223271.361 1782644.589 0 0 0 0 2634399.297 0 0 0 0 0 0 0 5846428.731 5268928.235 7653118.048 6304681.442 6635178.719 6292554.812 0 0 0 0 0 0 0 0 0 1368724.014 0 0 0 0 0 0 0 0 0 0 0 0 4137977.336 9373665.445 0 2061301.128 0 0 0 0 0 0 0 0 0 0 0 0 0 6457852.679 5532005.664 7773969.283 0 - - - - - 170.5631 114.3 4 170.8542_54.8 12101977.26 47082299.93 44897582.05 42247938.21 11916990.08 8232050.211 5584297.523 8196443.68 5842208.745 7458589.336 9080916.902 9669685.724 7530113.385 6636852.855 7626455.953 9128939.178 7628923.678 7585748.567 7001216.103 6972213.838 6712090.024 10257476.9 9121093.842 7509272.489 7057575.602 10966415.46 6797734.668 8211857.597 7601464.103 8248133.671 4981822.156 9138809 6723687.398 5981086.069 7214323.759 5731646.484 1936491.38 6354562.75 7804754.188 9884712.642 6635009.628 8747175.363 9382780.886 7816107.601 9381007.929 7901365.582 43399221.31 44366406.23 42686875.93 50319946.83 43403410.66 44215286.08 8290876.785 8369939.521 7996933.114 8025418.419 8278513.917 9576038.952 7890971.785 5741636.235 8653978.964 9326547.172 10005069.19 8850515.029 7632228.023 7980999.579 6801885.902 9759503.848 8594807.955 7483768.95 8764842.023 9544249.646 7263893.618 6726184.518 6888463.24 8287043.34 9758941.679 5843345.49 6158130.257 8169439.108 6779659.957 8726629.728 6281125.807 6528791.752 7185957.489 7388897.101 7476566.7 6259230.36 9249443.767 6389572.996 8066651.525 7056287.836 7463685.081 9328331.209 40604360.14 41567711.56 51987120.81 51069804.15 43200089.02 42440958.22 6551778.343 6908047.271 8108954.278 8297983.021 7675858.867 7461363.966 7694956.015 8683277.801 5224911.468 4386651.601 9050504.903 8052336.539 7251163.462 8581843.223 7715691.931 9042092.971 7566930.053 8772198.587 8040105.927 8454809.926 6590475.957 6817034.152 6288607.03 7168154.371 9325104.312 7578867.602 10684176.09 6718454.893 10046941.47 8095165.661 6806358.818 7794665.27 7363813.836 6565440.193 7229014.71 8413311.174 6162081.142 8247270.502 9153556.781 8424347.725 8098931.521 8747008.795 42601120.59 38933206.67 52397341.66 49154118.72 43602754.06 41110665.02 6331539.311 6221991.21 7991740.009 5916246.212 9427997.593 6978212.682 7113846.907 6751558.445 9382779.001 7526207.432 9488567.45 7091705.967 8248105.716 8646974.032 6916200.434 5515308.322 8996863.167 7595366.363 8248581.099 6567643.435 6036680.658 7218376.307 8975821.356 9131987.963 7892107.496 6481136.754 7497904.622 10272111.61 7879075.367 7620116.602 7355643.139 7262913.682 6633090.188 6844685.825 8288647.621 8040122.619 7304059.656 6731116.642 7504998.518 39705426.68 38293321.82 52374322.58 10049758.93 - - - - - 170.8542 54.8 4 170.9577_15.9 191522.2147 153577.7128 174093.3325 172517.1714 171795.7391 142069.5385 141872.7842 124651.6462 126176.7576 163942.2308 119665.0779 139003.0082 139348.6575 152469.5077 101360.5507 96857.89151 129124.1718 157154.0317 164526.4669 118788.3693 142173.0561 113290.5945 129868.2929 125420.5831 138212.8005 152731.1377 149869.8699 99319.62407 127360.1192 135143.7886 145804.3243 123175.812 153382.7311 130285.1992 146115.2315 140209.4131 111821.496 131603.63 109933.7187 114776.7095 90216.81489 88615.12888 114230.4062 115620.4485 143143.3559 134600.3214 151474.3921 187186.1762 194066.9031 206030.7996 219261.5602 177661.4778 147627.9905 144800.9364 110258.5375 115748.2563 128252.1654 119108.6542 123297.2647 147844.3505 128359.7925 134014.2692 119895.2166 157330.6465 102916.6743 112998.2367 111003.8182 137124.3973 126625.9643 136305.0308 114759.3403 125909.8018 143698.4959 172828.5791 147462.864 111821.7104 184691.8858 127647.6844 130698.1016 117692.5471 124308.2959 120817.7872 132645.3411 117408.7359 126514.6513 123488.9294 128029.9081 129369.3493 123849.775 106699.4717 141476.6599 135142.8793 153147.1962 167348.0749 168062.0259 196202.4558 168388.593 217066.8728 183619.1387 224550.5241 187087.2323 184308.7464 152629.0117 129383.9535 137218.3899 136328.233 130881.3875 163611.7185 116103.0234 108427.9708 130989.7544 106783.4675 120841.2618 128040.6258 126046.041 125716.0144 136279.3272 111186.4018 106631.4723 126947.8087 173847.1157 180478.9606 164202.459 138010.7351 148217.9851 124861.3934 122918.1774 100576.9979 119188.3143 125661.831 113077.8972 109165.7807 120705.8032 114336.4314 115345.5104 152131.1571 119504.6191 128100.0869 115907.4 124565.1436 137834.1111 157985.0823 159673.2139 148382.6465 138600.4201 169762.7743 171567.2438 151245.3073 151732.8885 164044.2434 154948.9683 133073.7575 160414.0688 145001.1946 129692.8221 130788.6923 125521.9773 117146.4782 173917.413 124598.5069 127334.5498 131416.8198 130254.4486 116611.1169 118439.8956 128293.506 120050.4503 164917.4188 152112.3356 140645.9351 121681.9611 118857.6227 160117.6083 129378.1995 128527.3774 127007.0741 117020.1821 170077.1174 192011.5645 124937.9975 127708.9675 117892.7988 109158.5294 114776.191 118416.9835 129904.3401 125287.8265 149049.6552 162633.4713 195668.8425 147852.9158 - - - - - 170.9577 15.9 4 170.9578_164.6 301206.1741 0 1212517.584 1420348.137 488269.0648 674984.3454 1282106.272 0 0 0 1095901.931 0 0 1471254.822 0 1212163.56 1307543.794 1425366.034 1785749.037 0 1370914.84 1177291.399 1233828.254 1548505.466 2163624.559 0 1870681.733 1838776.442 2505922.439 2487489.278 1834780.424 2065709.723 2223831.627 2463533.694 2051408.545 2173549.186 2555355.736 1395121.832 2132350.781 1553884.228 2072903.495 2235706.804 2966066.502 1703364.199 2031314.724 2364070.219 1090534.714 3207190.648 487642.6828 489887.6469 415995.014 681021.4297 974224.0767 507919.064 0 725979.2552 588485.6062 1934740.719 0 0 987439.7536 1007450.247 1170093.249 1966342.729 1212849.604 601435.6671 642812.7236 1501300.677 2745344.502 2510935.89 509545.6997 1933330.955 625549.7838 913610.3353 1285460.045 1369104.876 2584659.252 1751309.607 5419594.634 2114663.035 3145291.234 2292234.222 1095049.804 1572947.094 2498975.177 2332135.253 2212119.512 4651845.645 2087666.557 1975549.986 2827681.627 2475612.02 1572783.726 792803.6489 924406.3368 1041050.755 444666.6808 451264.7003 594599.3462 305996.9268 171671.9443 211698.9623 864243.261 2523625.82 1843200.666 1064034.576 1605299.029 2699025.253 1900113.876 1763501.037 1495971.319 2058938.029 1337547.646 1967706.327 5488939.176 3924987.072 2994493.337 843299.4343 1391063.062 771406.7409 3419230.951 1349856.514 1501344.77 1994965.682 1322948.666 1312198.544 1823844.582 752439.2151 1575209.253 1491451.023 1158280.024 1674927.063 1886289.758 1971623.81 1066537.332 1962710.481 5635854.135 1865871.742 1896988.331 1454148.748 913760.3246 1462762.765 1098836.35 1248131.795 423541.7173 544062.9512 280548.9414 415911.0127 2060595.256 4990716.383 991200.1698 5539539.569 4055078.037 2489786.4 1237182.56 990119.3339 1696626.021 1170279.48 1492255.34 1692723.737 1584961.43 1452661.176 1143401.768 798995.8508 1296683.494 1289475.955 2331177.159 4793691.588 4976107.761 1644000.496 2008306.342 1483491.418 2628192.362 964503.1466 1195608.121 1257341.493 448333.9655 1627658.928 1187778.784 1760422.7 266031.0183 1765612.694 1446241.502 1292430.445 2009661.751 1700094.745 1224647.741 281305.3142 576713.8891 1335613.163 1275919.509 - - - - - 170.9578 164.6 4 170.961_110.6 3104219.899 1428272.129 4682925.082 3470421.127 4535939.145 2929401.735 4517526.47 8787051.708 6897985.037 5949461.627 3459762.787 0 581820.4469 7027885.983 3857210.307 6355669.808 5817678.049 6058411.386 7524324.436 3037777.489 1333726.915 3441381.583 2093572.784 1814632.999 1300435.746 1835359.123 0 4279966.587 1731415.797 2361397.081 2889595.144 2503280.416 2655588.877 5076862.368 3810940.578 1848368.903 3393619.542 2781481.066 5057063.454 3651074.508 6152787.709 3918694.556 3124041.257 1099640.026 1558200.911 3533846.813 0 0 331025.7207 895897.5291 2529151.266 972860.5609 2884765.387 985874.3063 5393408.173 3142653.708 3918197.944 6791085.849 3002635.579 1660737.914 3273415.787 8410639.718 7035635.755 6963662.06 4118516.171 3381695.319 5521060.474 1741934.141 2779122.975 3447636.931 901674.2516 4424102.433 733112.8017 797928.4403 3499212.437 3518013.982 2688428.119 1003315.253 1683669.829 1608754.513 2294407.187 3139106.777 1136023.643 1990126.703 3259646.185 2105632.464 3193455.177 1164973.439 792414.1799 1473297.657 2407009.106 2569767.417 1792518.597 1094698.361 1229808.109 0 2149166.517 532874.4742 1113566.864 1063658.415 1323505.111 939820.3225 6046227.961 3697471.726 1939215.208 3311155.845 4149449.786 6928635.778 5083632.598 2342184.053 1133681.095 1069460.823 3755215.164 5732112.807 742490.9374 5239394.955 3579853.332 1365047.16 1818306.481 1537090.741 761229.3802 765002.6353 1212402.734 3009230.303 3591881.317 1936999.939 2005530.263 2285832.076 5394562.232 1836435.15 2905099.925 3171217.748 2538501.556 3183700.737 2087237.593 852830.2397 704371.9517 2018157.247 5470094.921 8643912.257 1446249.528 2935442.694 2215465.572 726080.4126 303623.5181 2368689.292 649672.1583 2471165.397 835940.1082 1958820.677 7564967.015 3837970.922 1564889.535 6482439.777 5580098.756 1129667.063 2276072.743 2900321.104 4869152.69 1883564.741 4660377.165 4046858.268 3381617.351 2315977.618 2386648.628 2707220.084 1710179.898 4123701.406 1281771.42 2614745.584 2138564.896 2184953 711934.9285 2061921.919 2096611.449 3709224.386 1728832.461 973372.5274 2089583.5 3472485.864 2827999.204 2352965.774 1342738.425 1991405.285 5756732.552 1524573.478 2495993.61 793254.6935 909059.4252 3095497.11 859958.2847 C10922 23-Dimercaptopropane-1-sulfonic acid;DMPS M+H-H2O Unique NA 170.961 110.6 4 170.9698_54.4 0 0 0 0 5675145.682 6233687.465 1979675.999 1429676.913 3856766.528 1998200.687 1877301.506 3055197.52 2148018.235 2528431.384 5085923.305 2160034.934 1877900.156 3692627.789 2251744.884 2065042.258 3029500.098 1374033.247 1274087.615 2018005.497 6106128.677 6191653.299 2674491.117 3462945.138 1601157.001 5215452.591 1775887.172 3127421.274 4454302.015 1277090.036 1745820.875 4186180.873 6662742.856 1793363.211 1454727.934 1892478.449 1285079.406 2186628.038 1229123.06 3755977.283 5787285.261 6464549.88 0 0 0 0 0 0 2984764.808 3471252.481 3375293.409 3592820.079 2188578.418 1677215.342 1698237.374 2276965.432 5175746.53 5424192.051 4861684.574 3445805.84 1062224.933 5468488.56 1577019.42 1360173.127 2464942.297 3649229.36 2080478.044 6396361.626 3499901.308 3555445.439 4632504.245 2033687.261 1491093.507 1755710.181 3318460.841 2806787.266 2407034.925 2115148.425 2320873.817 4692640.839 3148946.383 2345294.419 3623341.519 2277900.909 3942515.095 3064805.507 1836052.753 4831745.983 5173531.24 5262423.81 0 0 0 0 0 0 4034192.245 3376838.833 2870514.978 2951798.641 1636675.288 2666075.578 2331386.167 1654063.212 1225555.204 10737890.02 7794877.54 2864519.857 4309698.241 1625610.316 5953347.084 1830021.583 2201618.72 2908233.489 2182992.931 2074942.025 3911528.84 3131860.171 1654624.705 2779510.49 3423239.193 2793191.074 2708098.48 1778311.459 1806328.289 2814904.88 2937349.471 2232469.196 3337499.143 4102827.267 2290762.115 2481087.6 1641145.743 2018222.615 2671168.091 2428835.519 5786454.269 5430041.284 0 0 0 0 0 0 3835102.011 3264157.714 2990326.656 6396650.657 1736090.401 5967368.067 1529149.4 2089731.972 1993779.084 1460948.772 1198555.386 2586288.548 3876785.899 2566534.796 2930861.586 1735121.495 2031549.034 4548278.771 2210953.043 3260311.714 4012930.411 2710690.062 1800113.239 1039733.815 1802680.661 2452899.473 2368240.48 9871309.581 2439021.17 1679955.476 2575083.919 3427580.897 1719765.541 3285001.238 3236133.305 2456426.717 4785388.967 6283127.906 5885962.196 0 0 0 0 C05123;C19177 2-Hydroxyethanesulfonate;2-Hydroxyethanesulfonic acid;2-Hydroxyethane-1-sulfonic acid;Isethionic acid;Isethionate;Dimethyl sulfate M+2Na-H;M+2Na-H Multiple InChIKey=SUMDYPCJJOFFON-UHFFFAOYSA-N;NA 170.9698 54.4 4;4 170.9778_288.7 288178.0848 333873.2018 599404.2185 142937.3706 1058254.834 871994.9606 412557.2885 712381.415 555927.5466 758173.0811 1084939.975 1383797.398 753146.9506 911882.579 951639.2011 1140065.363 988809.3758 1314408.22 1392094.552 1614887.085 943880.344 1383214.707 1312221.311 1601872.854 1416584.051 1307609.274 1425492.278 872851.0451 1155429.521 1030131.888 1380026.89 1884579.414 1173780.877 1117813.474 959689.1608 1095324.093 1335715.481 1936846.175 1455461.058 1266969.883 1202562.685 1689112.691 1080786.182 1212799.311 951672.1927 981529.1401 0 365934.5243 0 294238.0966 281089.2774 652513.1397 693534.591 1022604.264 1027638.831 1010126.765 1472517.723 1008614.15 1362347.06 1131058.012 1229148.554 1637681.798 1446671.261 2849390.429 1248217.791 1287418.362 1303501.977 1589633.275 1040156.596 2076249.824 1100282.93 1374378.004 1069890.374 887886.543 1111093.353 927407.5918 1180744.238 945238.8153 823281.7755 929062.4572 785776.3355 1183272.743 824124.3905 994146.1256 963493.4914 1788045.819 1040922.64 1125665.343 1139216.492 1263298.717 1000963.616 1130971.87 853343.6221 998897.51 309036.1704 438707.1137 455939.6283 556859.8104 549314.3958 471538.7842 425011.2624 839786.5668 1200523.7 1293654.793 1266483.826 1314200.328 2298411.728 1298455.038 1495155.997 885761.7519 1660413.309 999390.1421 1322294.602 1187742.169 828928.8703 896150.5488 943865.312 1136566.066 1172837.769 965538.9864 878075.1025 966173.8911 607928.1394 997481.0822 1383925.121 959964.3404 1201325.914 936495.8977 1209664.416 1027349.417 1004517.182 1045799.461 1072594.961 792568.9501 1600642.744 1197693.79 1565781.216 1046622.1 1066985.984 1375639.636 977783.8258 1184646.302 423770.5691 530383.2838 355760.5831 716541.2188 596858.3215 1485419.494 552599.5738 808998.149 1256970.616 770818.829 880849.1345 774336.7428 913832.5539 973839.515 1259742.176 814967.5526 1208538.096 1305109.261 1052170.016 1446527.875 1709844.633 1861732.684 898357.2575 780462.8474 732823.3587 908680.9486 1202703.96 1378082.398 651476.0062 819851.9564 732615.6942 692992.2481 1193654.834 1635693.62 1092424.076 586119.7775 1729043.126 743725.2719 1194726.498 958223.2353 1288767.108 997895.7397 1667719.686 1246511.181 1063930.689 942052.072 440969.8701 944402.349 498399.1234 C11252 Chloroneb M+H-2H2O Unique NA 170.9778 288.7 4 170.9807_287.7 1351373.533 1240197.282 539553.5011 32621.9341 1242855.731 2252170.736 1851326.861 2283135.34 2718501.767 2486208.925 2444887.354 1957986.973 2632552.567 2021405.859 2752047.238 2882562.858 3021395.136 2900569.226 3084868.682 3062921.242 2669757.749 3376222.208 3183289.468 3118753.197 2423145.456 2637319.336 3069414.718 2139489.694 3108308.572 2254165.202 3177009.595 3518961.805 3281037.707 2173666.149 2156545.931 2484221.008 3489562.447 2676484.476 3714149.969 3020358.356 2830489.608 3358427.932 3050401.546 2106984.781 2751246.227 2421279.706 602400.4708 500509.5207 552792.2176 398481.4824 282461.3281 105950.8919 2454116.489 2521077.165 2602199.814 2862255.213 3013482.697 3006941.476 2863911.702 2849397.863 2950476.959 3974536.64 2691567.065 4074949.841 2882449.364 3029379.422 3311457.19 3122213.268 2737341.056 3957770.275 2722161.323 3270531.709 2293013.463 2228875.802 2259919.919 2396634.858 2877537.142 2407041.11 2278985.058 1908706.566 2246842.652 3510138.437 2856387.972 2509174.187 3068783.274 1678908.758 2954106.874 2382232.594 2019635.008 2648035.899 2480173.353 2181933.02 1986908.854 2366968.776 795543.5334 548610.0304 1454930.328 897550.5823 536956.112 720558.1542 1549460.903 2077948.638 1693146.535 2354073.554 2662636.463 2740273.244 3523508.608 4450653.547 2604187.183 2693581.51 3483443.294 3367395.166 2595233.407 2205431.493 2284259.114 2551542.028 2594637.009 2528680.783 3236972.144 2625912.694 2582899.395 2557534.922 2089089.074 3024657.05 1522618.725 2835012.87 2613391.477 3144787.334 2130159.978 2473778.621 2312123.687 2278068.463 2965978.747 2078695.112 3489605.415 2410939.215 2692061.987 3230804.161 2369128.873 2887905.025 2137360.518 2184038.573 1278425.687 541538.9132 292100.237 656887.5704 746742.1995 770368.6493 1685952.401 1808650.996 3319810.723 2704793.948 2272706.704 3233037.52 3542491.3 2638115.899 3229013.44 3841958.092 2609704.985 2340541.486 2606480.672 2928394.459 2272618.851 2774014.689 2306106.569 2831464.618 2606461.99 2380806.018 2261597.819 2685130.485 2853468.813 2173750.181 2405348.362 2103958.394 2794504.679 2197543.754 2858936.917 2807697.805 3014860.176 2285974.556 3000535.562 2227545.114 2950136.104 2583538.366 2742183.559 2563231.656 2408059.693 1004125.797 696637.1006 552321.5708 1410060.054 C11353;C13793 2-Hydroxy-3-chloropenta-24-dienoate;3-Bromo-2Z-heptenoic acid;3-Bromo-2Z-heptenoate;(2Z)-3-Bromoheptenoic acid M+Na;M+H-2H2O Multiple NA;NA 170.9807 287.7 4;4 170.9938_131.9 342396.5702 0 0 0 0 0 408582.7238 570498.714 0 0 116900.0086 0 0 1379421.666 449341.7882 418782.055 938063.9571 255229.1351 0 520501.2614 465335.9021 0 655467.0156 0 1882465.757 0 592977.5879 742576.3459 0 0 1101721.38 0 0 559218.518 858679.2904 0 0 0 761079.9618 620195.2205 894008.4766 0 0 0 0 0 0 1356952.643 291099.8243 480242.9622 203573.1606 186201.6167 530440.0554 512186.2935 781315.7329 683202.4396 787568.5622 759148.0872 492321.1979 537976.9587 767149.4108 806983.6756 454536.5184 1758798.876 727261.3045 1034223.55 700724.0778 484439.2881 629141.3938 820590.0765 214499.5196 936030.8478 788448.0731 795976.8551 308555.1514 1039912.999 433626.7779 914738.5021 855367.6046 1163559.782 774085.6357 668579.5177 776945.2494 700283.1192 713554.8908 753659.5661 642946.7675 933992.9934 767355.4521 413685.2815 708534.3995 728630.2013 1000356.664 439207.6417 375758.0274 263367.1196 441037.3492 184922.3922 48903.63692 54370.19365 622133.4368 479301.4327 429314.0589 762679.949 467218.9084 1326582.878 1245548.273 938452.2087 702074.9974 901866.4394 1019726.179 617833.2388 892466.6354 931218.6899 512723.8467 702175.1615 579086.5162 785496.0204 1010710.465 558784.0669 737317.8832 575478.326 900399.9694 838927.6278 0 517106.6896 757113.7995 718921.9781 0 730320.1117 907726.6065 703994.4907 1222677.739 837567.2251 0 663175.9342 518834.2334 780675.198 685514.4174 457330.8524 427248.1281 780771.9343 368854.7831 335500.1608 414265.2701 400240.2618 474277.216 394670.3612 824163.2043 843952.5471 671182.1196 798186.6752 804456.0657 1006380.517 1066053.228 605935.9249 599847.723 1329815.416 764492.7549 987292.9262 897100.9601 730074.8343 426731.887 2013393.918 1456833.358 745012.055 259765.7175 640889.3041 813678.7743 697627.5521 673731.7698 508064.653 176163.6629 837536.4711 436752.8814 601446.7456 525847.5344 763398.8357 574575.5859 716440.2486 512287.9884 235572.0392 1074806.845 663191.9085 529650.0446 294683.2738 364897.3553 558298.5875 491677.7347 342953.3573 503440.4779 C01990 3-Oxalomalate;3-Oxalomalic acid M+H-2H2O Unique NA 170.9938 131.9 4 171.0058_289.6 4399183.298 0 1395468.659 0 2111502.28 1811169.332 2878299.346 1754786.172 1573867.693 1287806.704 1829212.971 1734838.394 2051464.785 1791660.087 1727395.594 1457491.345 1385679.256 2123089.212 2279122.946 2033883.268 1808445.29 1564290.45 2462438.684 1943447.014 2021725.337 2120601.373 1922286.165 1363266.323 1822395.154 2007380.793 1925072.207 2116624.489 1895825.73 2056042.458 1896549.459 0 1925175.942 1951585.115 1716284.545 1601552.995 1871860.694 1464240.962 1531481.88 0 1802824.515 0 1518056.137 1582955.595 1981846.114 2733163.543 2018900.363 2977961.703 2183894.324 2590851.484 2318266.03 2419458.225 2026348.141 2497524.733 2504842.652 1861454.716 2589042.826 2464538.902 2425236.321 1126205.929 2336205.009 2159118.913 2087603 2700290.322 1301073.339 2005323.108 1832816.317 1344370.738 1902266.565 1503193.824 718732.5378 716953.4491 899441.1242 1957175.598 1325688.09 1287138.787 1951797.428 2019990.733 1285147.046 790831.2133 832715.6906 930827.0074 1371542.251 762962.8495 764195.6445 842300.3458 809439.9382 1304123.663 1827190.011 787640.435 1767409.676 1277516.185 2600609.612 2084908.082 1971197.844 3405949.913 1418975.458 2497167.904 1490905.58 2284738.684 2288210.07 1423012.712 1290179.335 1433434.913 1418095.901 1331014.603 1264580.881 1541966.697 2228780.627 1369130.768 1532809.185 2471790.404 2335810.211 2281219.985 976766.2403 1562945.942 1463697.05 1458228.565 1357892.411 1441058.524 2118071.006 1404360.815 1388369.352 1303371.736 1355353.1 1187220.598 1438498.395 1329371.881 1338581.438 1337157.304 1300643.644 1400546.407 1391445.197 1338461.262 1484412.286 1573256.009 1473237.329 1572809.371 858696.0698 949152.2349 913957.2 536434.3447 2612185.273 430023.0423 1196474.472 2230151.092 1135024.8 1423364.739 1287675.673 1548775.78 1251914.925 1413691.564 2949794.922 1964122.345 1204582.991 1389116.114 1429692.094 1424414.388 2609557.221 2792678.374 3066758.199 1174732.781 1293147.795 1157411.107 2125098.247 2160523.677 1436652.282 2176986.681 1405132.845 1418243.155 1383109.349 1205251.173 2181055.669 1445940.062 1278349.6 1377561.131 2101591.102 1462125.188 1432207.718 1442296.727 1406934.138 1442482.305 2107622.414 612999.3647 1742031.599 1761734.869 2133542.575 C00111;C00118;C00661;C19156 Glycerone phosphate;Dihydroxyacetone phosphate;3-Hydroxy-2-oxopropyl phosphate;D-Glyceraldehyde 3-phosphate;(2R)-2-Hydroxy-3-(phosphonooxy)-propanal;Glyceraldehyde 3-phosphate;Glyceraldehyde 3-phosphate;(2S)-2-Phospholactate M+H;M+H;M+H;M+H Multiple InChIKey=GNGACRATGGDKBX-UHFFFAOYSA-N;NA;InChIKey=LXJXRIRHZLFYRP-UHFFFAOYSA-N;NA 171.0058 289.6 3;3;3;3 171.0157_109.8 458939.0273 1220156.178 552634.0785 496123.719 634993.2395 721256.9062 0 224628.1731 750945.1236 253764.5419 256472.1376 383695.3529 1026121.96 171370.006 109054.2698 417450.2701 249724.5501 279736.8017 0 167582.0605 332070.4455 156305.2463 238711.1021 134204.7705 382518.6064 1317439.307 0 662442.7556 198327.8109 563732.2494 371746.946 441672.8868 1252920.421 836594.8588 165780.77 800409.1546 382448.9179 9431007.025 2584641.147 1088959.83 8410517.244 3111052.726 208636.7675 669108.0964 234328.1506 466226.259 469799.125 483507.6107 1032468.573 509803.3779 0 0 0 0 0 0 0 0 0 0 0 0 1059878.776 274569.7728 0 897430.273 0 0 1673407.964 0 0 4622513.395 0 0 0 266623.1777 0 2495246.119 318411.567 0 0 7153083.921 523355.5246 2190110.301 0 4361624.736 1221632.642 0 160735.3384 5005844.379 1487497.936 1988695.659 0 352597.037 0 32265.30514 458123.4058 438876.8863 278185.0545 223071.8642 101057.6104 179234.902 0 0 987388.3968 3285818.746 354124.1133 4741915.667 4625895.527 619898.0541 6430813.984 408987.1482 5756159.567 375774.9797 202128.0734 327123.8135 1789850.598 202083.0797 206638.0838 882211.8357 127057.9754 182261.6109 472382.4867 138158.4651 220438.6492 344454.6043 754983.8162 229752.1017 1140116.471 417852.1528 855919.5273 123493.9762 344685.6403 573738.4817 560128.6527 8233814.315 605940.8696 111508.4973 678990.3757 261305.9172 215583.6876 499529.6741 193880.7294 189508.6766 422899.9115 532158.803 107847.9134 167257.9742 0 0 0 0 0 0 0 0 0 0 0 955567.4972 931256.4962 2235921.36 136714.2795 0 0 1663480.376 0 8249.101946 0 3197522.85 0 0 0 711055.0894 692641.9267 2630735.568 1265704.627 0 0 561909.0541 670034.3326 3290119.938 7415282.055 5939572.39 4868957.852 719674.4948 0 72873.14138 106265.4651 580946.152 560190.6661 C00178;C02835 Thymine;5-Methyluracil;Imidazole-4-acetate;Imidazoleacetic acid;4-Imidazoleacetate M+2Na-H;M+2Na-H Multiple InChIKey=RWQNBRDOKXIBIV-UHFFFAOYSA-N;PRJKNHOMHKJCEJ-UHFFFAOYSA-N 171.0157 109.8 4;4 171.016_191.7 0 342196.6168 329293.2966 739448.1385 2027917.04 2087065.353 531928.4333 341712.0977 676661.5346 965586.8506 926873.8917 641214.6824 628249.3981 858899.0953 357490.5513 867651.2219 660462.7247 417454.9911 508472.4302 542336.0002 841172.9707 1224729.431 864801.8736 510695.3417 1693272.027 1699540.793 299470.984 577460.0396 752476.1864 605744.6436 530114.8846 579725.7262 617319.7338 495433.1888 688551.2423 654827.991 555832.9763 506689.2639 347442.9756 538574.3808 370174.9984 614413.2186 757213.2404 671630.0512 1382561.539 1385687.127 217983.4206 561032.5622 444722.3848 660514.0631 1416201.619 1279948.462 609626.1982 756487.2541 410507.3983 1252216.955 0 0 832959.8439 793721.6448 0 0 1296699.128 798107.7777 446134.4288 234273.3073 0 492472.3473 584289.8593 0 0 1107308.334 472769.6447 428990.7076 512667.2177 623168.9286 0 421355.2015 208988.5842 701617.4591 207262.241 1000784.434 480733.5049 410778.3208 437005.699 802605.3813 676169.4071 523637.3964 530948.1832 628377.5219 337203.7289 601257.1659 967731.4092 1042195.829 652063.6087 882820.7237 326914.976 842180.7731 640470.4248 480604.6898 340504.0275 330772.6572 410797.6197 0 506346.014 622873.1503 696441.8511 1084226.865 838827.5233 582519.4215 1090637.235 598950.1595 2104672.814 497957.618 386200.816 521702.3105 647102.5042 533973.89 427277.6611 735470.2803 444711.2112 313912.7628 579833.7828 728947.6606 544021.2361 635134.4971 544980.0162 702349.884 811546.3214 757742.3832 856298.9037 427542.4729 639076.2866 620388.1361 902869.1992 1984704.364 173583.5684 490460.4039 778191.8116 809370.7711 945369.3304 779923.3214 225899.7229 339634.2415 378219.8706 703357.4436 487209.3789 614918.2998 188123.3558 335357.7595 538951.781 0 0 176730.6134 817212.5367 816861.057 475023.5352 734755.8186 0 359256.9301 971990.4887 756956.8366 1173218.655 613693.391 640592.316 633187.2515 296825.1085 320649.4033 325266.9825 1013412.761 525624.2642 616083.5988 276877.2685 884854.0373 1299599.441 1278512.835 800070.7193 515914.4083 1147073.213 1117625.241 1049081.234 833665.9337 1292719.597 665300.9441 811700.4471 994198.0493 807444.1615 356086.7061 322072.0423 531175.2456 629636.8333 - - - - - 171.016 191.7 4 171.0434_113.2 0 3455984.706 2076482.907 2033028.94 15832203.59 16647094.59 0 9183377.913 10113976.68 15779728.14 14449334.79 13103674.48 13389111.46 13496519.32 7195031.894 18518034.68 11990440.39 5409115.818 9764928.382 7879391.512 11308638.48 19415889.57 5671050.272 6339232.494 15523813.35 15514337.67 7564839.249 10287646.32 12667444.65 12820870.13 11173665.98 9218358.105 14287068.92 8583127.473 11102404.01 12555285.65 11046144.18 10908625.07 5877863.719 7577307.447 7097963.386 15293194.06 17398370.14 13051171.12 17078830.34 15883268.17 1987143.338 1668263.893 2203113.393 2916513.106 2410939.618 2076369.846 5554652.286 5966098.677 12313748.57 7103002.243 8194843.344 9274575.3 9136197.387 9853189.379 4702551.735 6715809.065 12306130.49 8644507.141 12825441.18 7995734.517 8661465.553 10899271.18 4713319.065 9943155.578 7363073.205 12247001.18 5726467.123 5335237.916 11027899.24 17250799.96 11339479.83 7565903.771 11852110.02 15452508.8 9577354.2 10837124.9 18883359.96 21106472.28 10882613.83 18501207.05 14231533.28 11279240.72 11764079.83 21131464.13 10199925.97 12625144.51 16869333.84 16053907.29 2320617.33 2119610.067 2379789.495 2023192.378 2012628.856 2116650.959 3925257.073 4074892.038 16446684.18 6324322.475 12567797.92 8896669.467 9379624.996 9992340.911 11924971.25 7859777.575 13846107.3 8036645.054 20715835.32 12375829.27 7646801.772 9206362.388 8422606.398 10267812.03 11857813.41 10027087.21 3603575.332 3374962.546 11005711.06 8921960.179 15788243.51 17277186.94 9634290.097 13158875.61 22415414.14 20541806.45 18766615.24 12151593.95 15007011.76 8396202.422 15973454.64 8691632.373 8134727.528 9234730.145 11247928.78 10932025.49 10833655.96 11150192.64 1918143.595 1788717.888 1853949.243 2547340.108 2631482.953 2572673.92 3635190.563 3730638.892 12857501.63 4649264.518 5263029.058 4824212.498 10741644.17 15534012.03 10456950.76 13454983.7 9473588.847 13527303.69 15257482.63 17926281.03 15491418.01 13629788.78 9563193.72 13899505.33 9212409.384 3758121.146 3574078.013 17168402.94 17477132.55 12516595.47 5600911.616 14447352.45 17422660.03 19019480.16 14516205.51 9593257.65 11983252.69 12221854.91 14230188.06 11622671.89 9945072.223 8390754.32 11379022.1 10585517.91 9964600.131 2890586.99 2720826.355 2555752.376 2348714.066 C17400 Asparenomycin A M+2H Unique NA 171.0434 113.2 4 171.0628_81.2 3109306.392 1327464.569 1383544.193 1139493.963 4524187.24 3880739.813 1287355.674 2333591.816 4611046.082 4577043.721 5479483.496 7559772.11 11188852.7 3737870.5 3153633.97 6930884.285 4903519.634 1482580.357 3244658.043 4080537.965 4593505.539 5277222.885 4959537.121 4068032.917 3796827.502 3885647.022 5108061.634 4081341.747 6917700.732 4188280.425 4926033.533 3802539.161 5819499.084 6011709.754 4604680.641 5755169.842 6617151.615 9121357.772 4223340.463 5242904.491 7255391.167 8628149.658 4563804.378 6535555.771 4575967.336 4682273.947 4428995.597 2743946.299 2961737.664 1784291.176 2085235.097 1963787.55 2024747.228 2044613.42 4034827.404 2653804.249 4093692.594 3160838.847 3314510.771 7208893.95 3364431.318 4675236.854 6854777.053 4660591.812 4694901.374 4086141.052 2622612.046 5732935.319 5674221.941 6680479.504 3884815.717 5942974.229 1938849.044 1859603.807 5103397.187 5030400.065 3913425.996 5331393.474 3672165.116 5290717.472 5175503.9 7002696.857 5465656.131 8899672.833 4041917.184 13301665.49 5470245.846 3939817.881 3767058.175 7214949.695 4260004.746 5209907.23 3436121.293 3742597.058 4860323.49 3477838.027 4624620.872 2399489.415 4335741.416 3075239.096 1488317.717 1576792.573 4445811.227 2523039.881 8538959.722 4517859.484 4799079.644 5161030.145 4938926.252 4239166.447 7998573.582 3181687.851 5590600.735 4153382.787 3663295.744 3520856.631 3811990.67 4264808.991 4625038.557 4412083.683 1498245.783 1459117.649 4794459.644 5002239.377 8459056.847 4667900.626 4756593.529 3781218.63 10369810.33 9029450.475 4756958.688 4378908.503 6546100.688 3229589.359 9685543.875 6165180.737 3664236.398 4285087.646 3892679.993 3241023.706 2817248.471 2966664.463 4553797.412 5872860.857 7313429.694 5812445.195 6241251.205 7852116.761 1239046.574 1275247.626 2860108.968 2161045.971 2306032.293 2041982.632 4297072.105 4063491.439 4096120.927 6619121.829 4285225.09 6681813.828 4518483.45 6962298.442 3679919.874 3984120.137 3875497.003 4953398.85 3333997.77 1265092.386 1236480.905 4963478.755 5281290.524 6457131.279 2275654.356 4257753.142 8268625.708 8579420.457 5169095.826 3676804.911 6428802.144 4420081.065 8037839.01 5819484.489 5299561.373 5071146.109 6842109.327 3303059.73 2785558.818 5095926.938 4561258.352 6865056.225 5304414.297 C00163;C00424;C00937;C00969;C05235;C05999;C10920;C17530;C18698 Propanoate;Propionate;Propanoic acid;Propionic acid;(S)-Lactaldehyde;L-Lactaldehyde;L-2-Hydroxypropionaldehyde;(R)-Lactaldehyde;D-Lactaldehyde;D-2-Hydroxypropionaldehyde;3-Hydroxypropanal;Hydroxyacetone;Acetol;1-Hydroxy-2-propanone;2-Ketopropyl alcohol;Acetone alcohol;Pyruvinalcohol;Pyruvic alcohol;Methylketol;Lactaldehyde;2-Hydroxypropionaldehyde;2-Hydroxypropanal;Glycidol;Methyl acetate;Devoton;Tereton;Diphenadione 2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;M+2H Multiple InChIKey=XBDQKXXYIPTUBI-UHFFFAOYSA-N;InChIKey=BSABBBMNWQWLLU-VKHMYHEASA-N;InChIKey=BSABBBMNWQWLLU-GSVOUGTGSA-N;InChIKey=AKXKFZDCRYJKTF-UHFFFAOYSA-N;InChIKey=XLSMFKSTNGKWQX-UHFFFAOYSA-N;NA;NA;InChIKey=KXKVLQRXCPHEJC-UHFFFAOYSA-N;NA 171.0628 81.2 4;4;4;4;4;4;4;4;4 171.0701_82.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236420.0247 0 1656955.068 122483.1974 0 1220137.486 970406.8159 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 492545.8789 0 0 1213471.615 0 0 1902832.046 0 0 0 0 0 1362898.702 100487.7393 0 96768.57094 3132282.08 0 1009867.749 0 0 510270.5256 0 0 2030590.563 1190150.556 755037.8251 0 0 0 0 0 0 0 0 0 0 0 0 6804899.17 568824.1411 0 1130354.505 919762.2057 0 729620.771 0 964081.2371 0 0 0 206854.3362 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131698.2281 0 1602297.528 116938.2148 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365824.4593 0 0 0 0 0 539685.6783 0 0 0 0 0 0 0 557455.1998 0 0 0 971590.6748 0 578065.8711 474466.3459 1004208.922 0 402974.0296 0 522722.0907 659849.2208 616325.746 594619.3406 0 0 0 0 0 0 C17931 Imetit M+H Unique NA 171.0701 82.1 3 171.0719_32.3 0 0 0 0 1137639.06 1085331.671 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 898075.4689 808306.1743 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 814766.0906 835134.1428 0 0 0 0 0 0 896985.9758 924269.2611 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 764920.7077 768850.629 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 743889.7361 728086.1288 0 0 0 0 0 0 1039684.168 847663.8348 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 784490.6689 738554.7255 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 776867.619 776485.7934 0 0 0 0 0 0 887632.6753 806331.8905 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 708810.597 736788.0086 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 758254.0183 761268.771 0 0 0 0 C09753;C09832;C10418;C10616;C15509;C15510;C16416;C18023 Glepidotin B;6-Prenylnaringenin;574-Trihydroxy-6-prenylflavanone;5-Deoxykievitone;(-)-5-Deoxykievitone;()-Galbacin;Glyceocarpin;2-Dimethylallyl-(6aS11aS)-36a9-trihydroxypterocarpan;4-Glyceollidin;4-Dimethylallylglycinol;4-Dimethylallyl-(6aS11aS)-36a9-trihydroxypterocarpan;Desmethylxanthohumol;Sophoraflavanone B;Flavaprenin;8-Prenylnaringenin M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H Multiple NA;InChIKey=YHWNASRGLKJRJJ-UHFFFAOYNA-N;InChIKey=JIJYZALGIIQXKE-UHFFFAOYNA-N;NA;NA;NA;InChIKey=FUSADYLVRMROPL-UXBLZVDNSA-N;NA 171.0719 32.3 4;4;4;4;4;4;4;4 171.0764_77.4 6101845.786 2492793.228 2513478.151 2171956.891 4319229.431 6864938.306 1238486.747 2199542.949 7195248.118 4270969.598 4745011.841 18163355.24 20332065.51 3380631.622 3079343.074 7668367.687 6300109.301 1557955.648 3112911.407 4522712.731 4572884.802 4402823.733 9201778.338 5213743.059 5854074.994 4392308.471 9479817.544 4924092.237 6437562.852 5329869.188 6447534.19 3605625.118 6460487.131 6487728.176 4029165.239 9363547.66 8867683.654 10882309.06 4178796.331 5614367.702 6859939.142 7792542.94 3748778.126 5506751.887 3498594.299 5188534.831 2061525.232 2203309.338 1916648.92 3316712.252 3164990.976 3372596.771 3027781.015 3021659.988 4478444.44 3216315.265 4917022.093 4194402.396 4147272.787 11114389.91 4851284.464 5875731.038 8310852.833 6438283.196 6394029.62 4616170.325 3319302.728 6643985.589 6851266.451 8026886.442 4654499.448 3626696.571 3315609.401 2979583.9 5850317.4 5168410.807 4347980.258 4615707.419 3924296.524 5439015.242 5669748.67 4264338.115 6175377.018 11090430.1 4553273.694 27356296.41 5731019.704 4183136.694 4108901.808 5958763.621 3489400.106 5377087.519 4472420.459 4599320.605 5818774.053 4144439.231 3602454.305 2955439.764 3315135.877 3004051.74 1663331.932 1624783.392 4888948.807 4077205.142 16267705.83 3233641.627 5985116.508 2899348.781 3401859.583 9686871.32 11180003.37 3703023.552 4461203.564 4588311.321 5196953.909 3708247.053 3880492.975 5166869.388 5390403.139 5405058.155 1758964.523 1816814.655 6502553.45 6101554.83 12696238.69 5935134.554 5985680.822 8419079.109 12400408.56 15679645.14 4740985.228 6051252.712 8355628.565 3349814.43 12818381.46 3221220.4 3473701.635 5145209.304 3794756.732 2934303.711 4112684.104 2572071.51 6785582.988 4342964.76 1996312.598 1673782.642 1664869.679 1532248.141 1026836.633 995846.5069 2569129.964 2126809.885 2571402.786 2130909.293 5489046.358 4738858.529 4565287.074 12170591.81 6194430.902 9838161.721 4984845.283 8304684.199 4065028.531 5896956.142 6002536.394 7058991.239 3940152.421 1024140.285 980074.2807 5868804.52 7263421.598 11632792.17 3110727.041 6890036.927 12154576.49 9256040.357 6185144.884 5684517.49 5954298.642 6142572.364 14496479.34 8073929.644 5250988.826 13481723.89 9921687.522 3850863.813 4361592.312 3468905.588 2612613.042 1378418.78 6375508.896 C01879 Pidolic acid;5-Oxoproline;Pyroglutamic acid;5-Pyrrolidone-2-carboxylic acid;Pyroglutamate;5-Oxo-L-proline;L-Pyroglutamic acid;L-5-Pyrrolidone-2-carboxylic acid M+ACN+H Unique InChIKey=ODHCTXKNWHHXJC-VKHMYHEASA-N 171.0764 77.4 1 171.0894_92.5 2354682.055 4860909.9 4067200.084 3917316.974 673053.0782 717250.0191 0 0 1613600.753 0 200730.9836 332624.6614 438076.8189 263279.4661 231383.639 242959.3407 273669.6045 0 237499.7859 643025.4079 451828.6375 0 0 203852.9272 665389.3776 643111.2837 1693827.606 355521.0612 0 0 300619.7005 0 273012.2967 407969.2363 297653.4068 952506.0904 0 0 221126.1311 269153.8488 0 0 0 1319009.028 485076.6508 571504.4535 3391842.165 3589156.394 4645643.81 3644423.661 3041028.16 2968505.785 130700.1788 0 0 0 170284.704 0 0 0 4585691.39 0 0 0 0 0 231097.067 0 2247415.689 0 0 0 450689.4566 454182.4502 421801.1129 796385.69 0 239574.0413 0 0 176979.7795 0 0 511953.3229 315725.2026 2238698.255 427010.1611 202332.7156 0 356929.4958 124913.2406 232714.6117 678852.1996 797170.006 2379731.124 2659502.745 2967128.358 3348656.612 3205808.644 3110171.314 191015.3935 250181.526 492462.8496 954726.2749 864574.864 0 243816.7831 326604.1253 0 5351455.082 1364543.857 0 0 658464.5868 312977.4975 0 181857.7028 0 513900.2411 0 157783.8392 171890.9291 0 0 1609362.338 1359244.429 0 825451.3044 0 4531967.786 261796.0397 0 864970.5776 0 2029286.617 870423.1709 272471.4784 306803.4387 204917.8953 365367.7246 513297.9531 978074.0383 2481491.237 2427216.46 3334630.298 3005123.918 2879223.603 2966527.343 169199.518 100161.4259 624223.1816 0 151997.1717 0 619193.4769 140815.4391 0 0 0 469575.9001 0 2548693.431 1550985.7 0 0 526564.926 0 219194.5432 187782.4049 2670966.484 347258.12 1607323.65 0 381256.812 759236.724 594268.3574 412096.2612 502521.2037 807014.0772 179920.1483 829790.4597 214304.0914 0 2075275.471 0 829172.1214 752973.1093 2801019.718 3008587.258 3338231.191 4720715.713 C01152 N(pi)-Methyl-L-histidine;N-pros-Methyl-L-histidine;3-Methylhistidine;1-Methylhistidine M_[+2] Unique InChIKey=BRMWTNUJHUMWMS-LURJTMIESA-N 171.0894 92.5 1 171.0992_203.7 12991960.13 7024641.131 4686932.223 7304710.777 8917678.586 6227225.923 5136724.017 7245452.793 10410028.12 9188529.768 8604473.487 11315369.55 10970782.23 8732212.086 8223670.639 8226669.695 10364065.43 6444596.865 24116814.47 10979908.1 24239439.21 13247735.01 7447702.99 7049627.558 12101851.49 12205105.05 7633256.526 7557300.029 6369423.234 10539357.45 5179344.599 25712929.61 19267734.49 5874461.336 7188476.74 7795476.403 14085002.76 13331579.89 13125737.58 18523718.27 13892860.84 7151139.923 15424715.24 11806886.1 6388321.733 24777316.6 27541637.81 27443616.63 28175480.37 18214069.76 18116629.54 17629611.21 18926702.65 19498184.25 15666051.82 19624857.63 13346505.04 7927505.931 21005326.3 20760414.17 14303339.17 14294953.04 8998075.429 22254744.74 22506327.23 0 15167599.91 5657367.045 9478355.75 15677513.46 3776382.929 11996392.36 21066775.73 21481260.29 18325205.08 4550209.703 1683318.984 10781432.73 22503900.41 12139838.82 15774281.23 13562229.21 14528020.63 19240287.75 13243928.08 0 25629952.19 3192096.286 13726271.93 18261161.88 24051302.54 18208421.93 3624866.109 14750499.47 12617727.79 11739820.46 21373303.92 14427835.35 13983353.78 2665299.851 8025014.759 10417423.42 13908070.16 16419599.81 26656586.07 13362551.52 1823242.867 21240198.17 13345452.65 2876771.021 3104865.414 12544752.97 20717190.26 17897162.08 9947195.612 11898453.4 17510074.9 15598565.45 11102684.73 16400595.46 21817921.67 16580899.31 13122455.99 4498205.946 2707034.439 20592237.73 6109297.724 9166576.77 10150377.38 349972.9851 17090340.82 19717017.95 9909505.921 20790893.18 3753977.05 10981916.71 19197818.41 27615270.41 7833704.62 10055149.93 2676914.762 23825658.91 20247129.75 18845834.12 13460684.5 17428049.48 22174969.6 22907957.51 15067777.87 16532332.89 8298671.35 3798565.264 13694839.23 10396523.6 6881620.854 17745338.52 19552748.48 5427155.425 4249952.121 4629978.943 15108282.75 1533326.755 13829105.75 5965679.781 5372198.592 15597425.06 20577410.47 13037438.76 18271730.18 15946177.8 18125146.66 21230009.04 11052746.64 7638698.573 6154445.153 5119668.886 14682399.32 13331239.98 10772506.71 7278672.554 4527590.375 7836257.076 7683672.655 15031678.14 14668955.8 16751012.78 12286631.54 23163602.78 19012907.98 8632602.261 10621141.28 - - - - - 171.0992 203.7 4 171.1016_10.1 595954.7526 477546.611 380473.8794 393977.1392 0 0 285631.5771 344695.9135 0 0 0 0 0 385019.0254 440485.3873 0 0 373001.0157 301405.3878 272390.9712 0 0 291060.6789 0 0 0 283895.2734 0 0 0 0 387207.9494 0 237145.3369 0 0 257297.4212 0 0 0 0 0 0 0 0 0 282792.1911 196399.7226 221319.9107 291866.1965 270138.8889 265295.306 312828.5353 429495.6451 0 0 408879.897 311704.173 0 251505.9782 294907.7818 0 248637.6883 570025.3907 479488.3884 344370.1224 0 223104.2838 389385.7677 0 301558.8491 0 328252.7381 370861.4525 0 331412.0637 0 514376.9996 0 342244.3963 0 334837.9623 0 264961.9753 0 0 0 0 0 0 0 243584.2306 0 321973.8672 306543.9489 272774.899 226741.4291 317469.4704 208827.6426 340755.7492 0 0 0 377029.3148 0 0 0 0 0 0 0 364547.0697 0 0 360386.6136 0 0 0 0 0 0 283284.4625 0 261776.3513 332938.7096 0 209923.6531 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377414.526 352963.261 429619.1166 376948.5784 223340.9325 245448.7788 360052.1523 299969.233 0 290118.4363 344134.6625 0 323863.4189 0 0 0 0 0 0 0 0 0 0 0 359045.2918 0 277607.677 0 0 0 350625.8006 0 0 0 0 365516.4842 0 0 0 0 0 0 0 461165.0323 0 322385.8393 280287.5852 0 0 C14280 Furfural diethyl acetal M+H Unique NA 171.1016 10.1 3 171.1129_13.6 0 0 0 0 350419378.7 334149736 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306538566.1 310787213.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286683640 313632330.4 0 0 0 1324879.175 1308770.487 1279175.455 338282227.3 326906179.6 1627992.57 1475837.978 1611357.415 1376505.231 1366724.468 1378939.432 1315580.258 1272339.044 1327363.659 1201362.916 1232956.257 1181662.865 1176483.776 1179802.082 6005392.277 1185259.889 1190357.727 1167949.751 294869126.5 299924515.3 1578944.238 1319545.909 1323171.903 1240959.819 1296751.99 1262060.786 1253428.86 1251960.014 1230620.622 1227537.744 1217436.306 1241409.031 1182472.711 1155811.043 1170828.835 1165973.086 1171256.402 1185060.424 329543539.6 329675193.3 1556903.889 1396102.719 1317723.088 413726.7454 270886.4014 234547.2817 319526079 304905845.6 689610.2469 422454.5251 349072.6446 307638.3026 278769.4929 289497.4303 260916.6912 1486395.37 227039.5186 251079.2623 244916.2266 261579.6916 232227.9754 237271.0024 234759.2506 207703.3329 207992.9972 200134.2103 309361953.1 303715610.3 646620.4037 369249.534 1032551.226 279048.001 233253.1558 282493.6909 245286.3753 267573.7896 190007.914 624436.9817 205575.2767 201868.2115 210897.6086 201390.4846 193889.4949 157123.2499 191994.9232 115714.8063 330895957 340474222.8 739826.5561 458026.2536 402268.0732 0 0 0 303670854.3 294622503.3 0 0 0 0 630120.3877 0 0 0 0 0 0 0 0 0 0 0 0 296526351.5 286957008.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2675909.646 459871.1942 320560494.9 338919046.6 0 0 0 561260.1454 C07841 Levetiracetam M+H Unique InChIKey=HPHUVLMMVZITSG-ZCFIWIBFSA-N 171.1129 13.6 2 171.138_109.5 855696.9735 576299.7843 466096.0144 472637.8704 357940.9223 716440.535 619108.4475 405640.1266 309807.6477 639050.7764 437035.1315 350255.7496 990540.0658 1102192.875 514676.9639 573797.7843 515104.1034 913047.8862 623855.7532 496077.4033 643505.4504 1087629.064 465183.7226 833683.3778 358810.0894 493541.7763 479194.1013 563871.6697 351598.7745 689858.2929 913194.7154 317605.5093 785231.2889 565716.2754 643777.8032 917070.8003 555014.6872 777519.9333 668611.4432 401709.3658 312573.7862 939190.6675 928854.3554 451257.283 521548.1588 784548.2251 818968.1164 1234256.738 1034240.485 605359.5336 362515.3622 572583.1787 611451.9259 637621.6194 892296.5363 990661.1875 832841.3285 931551.8066 899918.9614 676580.5188 793479.8464 739652.0352 913187.7625 1428246.02 811330.3514 743842.8361 687718.5156 637534.0221 561844.1146 480497.2464 596418.0392 777859.7878 637153.7038 689533.9697 572557.9944 302335.6517 746118.9059 608790.6104 623147.9904 707016.2009 727476.0104 760974.3131 357915.7739 799525.8851 292672.9395 864509.2126 433116.5965 470208.9435 206510.0447 411699.4215 615792.7371 626595.6742 583696.1737 615465.7072 703214.8431 993253.1552 493462.0119 786018.5919 631879.6537 662695.302 529763.187 675757.9155 462258.6244 689096.8716 669081.7757 638603.6601 911507.7164 677603.489 808173.3686 990745.4875 787338.1275 756373.9451 817860.6553 767185.8473 514299.3542 541506.2649 617477.7658 785635.1666 710249.9066 533062.0262 595133.0035 663015.0698 328739.2815 580176.9501 875450.4422 1064128.498 393698.0384 739377.8915 1020190.773 206196.1659 648067.4054 438806.0246 791131.9159 77681.09045 716174.4935 292004.968 472157.1157 507120.3696 816411.8308 754246.1075 292395.3019 583638.634 833766.6363 839919.2057 1119629.678 633821.1716 924641.4036 791389.2797 610880.4561 508448.4814 521818.7068 581302.56 719903.1721 648750.4329 571356.5745 671630.4455 704352.2867 1173086.045 638810.7498 728325.9464 432501.2092 506401.5004 301561.1023 164158.7917 118280.8437 561917.7732 643849.0894 634390.3855 660072.6822 581755.3438 932769.9513 649421.8134 638722.1833 630549.1865 630238.3744 775159.0527 678029.4585 848088.0977 367555.0914 452811.1346 776782.1086 754824.9125 761653.8214 569985.9497 600529.1213 622848.5444 504933.353 747809.9145 454941.043 699524.9146 586042.0291 C03092;C04433;C07276;C09790;C16462;C17621;C18020;C18027;C18066;C18202;C19082;C20326 6-endo-Hydroxycineole;2-endo-Hydroxy-18-cineole;(E)-37-Dimethylocta-16-diene-38-diol;(6E)-8-Hydroxylinalool;Limonene-12-diol;(1S2S4R)-Limonene-12-diol;(1S2S4R)-Menth-8-ene-12-diol;()-Neomatatabiol;Citronellate;Citronellic acid;37-Dimethyl-6-octenoic acid;(6E)-8-Hydroxygeraniol;10-Hydroxygeraniol;8-Hydroxygeraniol;p-Menth-8-ene-12-diol;1-Methyl-4-(1-methylethenyl)-12-cyclohexanediol;Menth-8-ene-12-diol;(4R7S)-7-Isopropyl-4-methyloxepan-2-one;(4R7S)-4-Methyl-7-(1-methylethyl)-2-Oxepanone;Mentholactone;7-Isopropyl-4-methyloxepan-2-one;8-Methyl-6-nonenoic acid;(1R2R4S)-Limonene-12-diol;(1R2R4S)-Menth-8-ene-12-diol;2-exo-Hydroxy-18-cineole M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;InChIKey=GJWSUKYXUMVMGX-UHFFFAOYNA-N;NA;NA;NA;InChIKey=GGAXPLCKKANQED-UHFFFAOYNA-N;InChIKey=OCALSPDXYQHUHA-FNORWQNLSA-N;NA;InChIKey=YVCUGZBVCHODNB-UHFFFAOYSA-N 171.138 109.5 3;3;3;3;3;3;3;3;3;3;3;3 171.138_12 1061521.094 454966.6356 440546.5032 492759.7498 563188.2765 837816.5464 571480.6861 282457.09 352124.166 386345.5867 413035.8499 414006.2678 434533.4842 389701.7641 551091.5905 473369.6488 459781.0197 0 306607.3984 406688.2451 328163.3768 278902.6615 351479.2052 390360.2195 727721.5425 290147.2054 291957.0646 566399.5858 374983.1637 0 314286.5991 343646.8015 397713.1693 0 410930.6979 395913.6295 248014.7951 282825.0153 339957.6258 272092.6694 355268.7963 491210.6532 439181.9646 415191.8049 425491.3325 358494.7909 265389.4432 358923.4418 332218.0964 495036.8607 330715.9005 553156.7913 365879.7566 588666.8141 649494.7772 642566.0362 689490.5422 825410.5158 505934.3477 198827.3255 288958.6523 685316.7105 652509.3114 669272.2489 637479.0098 477352.6152 432501.503 243548.6253 279939.3896 458445.0674 389287.0196 325492.7513 476468.2677 323975.5679 281009.441 308482.8094 439033.5947 677458.5482 752231.8871 444562.7949 355318.0693 410624.4947 363279.9012 316386.9469 387746.8486 241302.1482 304059.269 214311.9707 281050.0074 370562.0206 108202.8916 287954.4086 299557.3002 610167.0056 349586.4878 244060.6634 295639.4875 412956.3123 304936.6369 308027.3537 349570.7881 386647.4345 375477.4757 417738.619 1765561.387 422538.0039 351553.9873 347066.2786 441370.4981 478001.8319 492481.5347 441112.1912 507915.4786 456047.0264 475573.7471 357758.9033 450001.7911 338648.8893 384658.0444 330673.397 302686.1647 274554.6222 319218.6601 398519.7319 325665.6588 355986.1922 400578.5019 363121.4399 440665.5978 383934.1447 439090.5661 349999.4495 363349.0061 324889.4572 252143.4033 343729.2096 278450.1464 281722.7454 356666.3292 365429.1238 434539.6682 491227.5721 413433.2194 351668.8378 357750.7912 371606.1189 343982.5178 351717.2868 384075.6913 372620.8373 364301.6087 359892.7182 307234.6912 369761.7849 360377.2615 385090.4098 430191.6633 392327.4506 359520.0402 375645.9365 354777.8203 334595.9343 357608.4429 351035.1768 322890.4652 352482.8322 338277.5978 308507.2353 388121.6893 400745.9777 386215.4484 370895.27 357101.8562 329158.8316 335510.0153 349883.5625 350025.7117 293422.7362 336182.2366 365362.1651 1864811.357 307171.8571 393023.7756 406663.2975 397386.107 396227.6943 365868.9578 310918.0028 284440.1447 352724.8978 1213053.085 C03092;C04433;C07276;C09790;C16462;C17621;C18020;C18027;C18066;C18202;C19082;C20326 6-endo-Hydroxycineole;2-endo-Hydroxy-18-cineole;(E)-37-Dimethylocta-16-diene-38-diol;(6E)-8-Hydroxylinalool;Limonene-12-diol;(1S2S4R)-Limonene-12-diol;(1S2S4R)-Menth-8-ene-12-diol;()-Neomatatabiol;Citronellate;Citronellic acid;37-Dimethyl-6-octenoic acid;(6E)-8-Hydroxygeraniol;10-Hydroxygeraniol;8-Hydroxygeraniol;p-Menth-8-ene-12-diol;1-Methyl-4-(1-methylethenyl)-12-cyclohexanediol;Menth-8-ene-12-diol;(4R7S)-7-Isopropyl-4-methyloxepan-2-one;(4R7S)-4-Methyl-7-(1-methylethyl)-2-Oxepanone;Mentholactone;7-Isopropyl-4-methyloxepan-2-one;8-Methyl-6-nonenoic acid;(1R2R4S)-Limonene-12-diol;(1R2R4S)-Menth-8-ene-12-diol;2-exo-Hydroxy-18-cineole M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;InChIKey=GJWSUKYXUMVMGX-UHFFFAOYNA-N;NA;NA;NA;InChIKey=GGAXPLCKKANQED-UHFFFAOYNA-N;InChIKey=OCALSPDXYQHUHA-FNORWQNLSA-N;NA;InChIKey=YVCUGZBVCHODNB-UHFFFAOYSA-N 171.138 12 3;3;3;3;3;3;3;3;3;3;3;3 171.1492_209.9 0 21139620.07 19762868.9 14439800.87 21924524.54 28712110.75 25181501.52 32451163 16117620.8 29997353.47 20646189.78 26276228.79 43323412.54 28569612.41 16104738.91 0 0 33380740.53 22771795.17 36045044.37 0 0 32353686.7 0 0 26255997.88 6322157.728 38485771.67 59048800.3 18345965.74 23108473.28 24172210.77 0 29427241.57 10099305.78 11568963.46 0 32700230.92 0 35057147.95 0 55791842.98 0 71953472.31 35948390.51 0 48560251.91 34070267.18 0 43993701.07 60124200.88 0 0 26103287.83 0 45009221.75 20745950.46 18823493.34 40692710.95 39577047.52 24444330.59 22080809.64 44947841.41 39831689.52 22961323.23 13638858.67 0 19435229.21 367892.0347 27867296.39 40869321.01 9557327.556 49757087.37 32034816.94 38411121.3 37347726.42 0 1753609.985 16890464.17 0 27547122.4 1818154.646 13830114.56 789264.2166 14686735.95 24441015.49 31357067.95 56723707.36 10729998.31 28689468.8 23346691.57 29120767.8 15532038.16 17299852.73 43917093.32 27857425.22 33851561.14 21291866.84 26290499.09 17140577.48 19277803.27 2294025.106 42951063.97 51416463.1 26855939.82 39351280.29 17562561.17 10318438.87 21291191.48 19274704.82 58480247 35612543.77 15729518.67 2487502.625 15494828.34 12388468.81 26935532 17191004.83 12591199.04 18534519.76 15111781.98 23387115.06 8648423.246 12260121.62 19727850.47 32014192.89 19144272.39 42967689.96 17387578.88 42928540.76 34440557.66 3402762.863 29773099.53 17994201.25 19557604.29 32203904.87 22584655.39 43767419.24 27707101.38 16420873.01 62192560.21 30656059.43 15430262.03 11232761.31 17276297.31 41370608.95 26238508.24 37436199.2 13490326.24 31904144.36 17777398.63 14810794.93 36448543.89 17453026.69 20986592.34 21209390.42 26710658.06 65580144.78 20629596.38 28907320.89 1345086.404 43661012.95 9500518.942 34900376.06 23877469.88 33977665.12 17464102.36 22077020.76 45018800.28 21006594.23 0 16971451.44 31324168.71 10135700.91 13515142.22 32455357.17 14080237.89 22023968.83 1341464.023 1509640.663 22051827.12 44343828.81 38667886.72 12477134.72 46693677.47 31363399.91 2749328.875 48962469.38 16095475.11 12773943.54 18833383.67 C07328;C11344;C16834 3-Methylbutanol;Isoamyl alcohol;Isopentyl alcohol;Methyl tert-butyl ether;tert-Butyl methyl ether;1-Pentanol M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple InChIKey=PHTQWCKDNZKARW-UHFFFAOYSA-N;NA;InChIKey=AMQJEAYHLZJPGS-UHFFFAOYSA-N 171.1492 209.9 4;4;4 171.1856_10.8 0 0 0 0 0 0 594929.8991 0 0 0 784303.0055 0 0 126014.4459 121364.6849 0 0 0 100540.1528 116537.0072 0 113385.5065 0 116954.1851 420835.4141 0 0 0 0 0 119076.5031 0 0 116495.1815 95872.04241 102297.1029 0 0 198158.1494 149028.1274 211216.7694 137721.8702 130608.2594 153329.0709 709207.1257 474829.8124 206374.0704 216463.9636 206886.7728 180250.4388 189119.7978 219076.8747 568234.4072 676504.7441 238333.4269 238492.8377 288492.9327 275145.9532 292267.4201 305893.6136 220407.8472 248611.209 210209.4764 239146.9515 237179.9043 161463.4916 417390.5979 182044.9379 167558.7495 185014.3321 138920.8805 123514.6976 492821.9143 687507.4238 110239.4824 130346.0295 140276.5587 110274.1881 105752.4502 0 99879.93611 121571.5719 197727.7859 151321.5911 162969.169 250389.2376 203372.6543 266800.9048 88763.72767 140784.3989 104095.9895 109844.1906 550525.885 377174.3664 72558.92203 61162.12702 70603.83561 62315.92113 80462.23282 60830.90119 60971.60947 64840.24438 109400.9532 150478.711 142575.8773 0 164419.9939 297171.0867 0 279629.947 229489.9866 201317.9999 286449.0321 300810.5441 255930.082 273176.5348 309676.8503 303739.7196 276391.7609 274075.1298 307196.7617 507472.2375 222761.6878 206555.8022 134550.2398 371442.305 273926.8385 255971.7889 0 160697.544 151847.4571 120864.0433 121090.2718 122108.0898 285698.3071 189757.5937 136128.7844 125244.9574 151127.2751 136769.976 861715.8441 1079795.972 79342.04331 103365.6637 56089.36946 180051.3404 149371.1347 120664.5612 616917.9525 119903.8598 150779.2346 159939.7435 142880.4489 0 210446.6514 113657.1354 240766.318 218942.4061 273544.5927 189020.6096 276136.1515 380267.4352 284303.1312 211292.1663 262795.5506 196681.3283 252932.6291 242064.7172 282162.8193 0 323432.5916 275650.1933 175836.2096 235240.9993 182143.1875 0 282710.6684 218943.0611 243359.5142 164388.0295 128994.946 121234.023 0 0 115516.8097 75500.90137 1027576.55 137298.1512 103019.104 95162.56121 0 - - - - - 171.1856 10.8 4 171.5124_191.6 0 0 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171263.8936 125336.2682 122200.1612 184806.1735 155461.322 162494.2677 184013.4547 199923.8083 211883.432 - - - - - 171.9778 14.4 4 171.9778_281.3 548768.1774 74705.63879 78517.94956 0 570558.7515 860263.1796 1217771.871 1129595.038 0 852407.1431 953327.2296 951272.3313 787248.0543 847584.3201 1079007.381 874522.369 764462.7311 486221.7305 1124665.227 1023679.405 764186.3746 1317835.722 1215079.072 938946.6312 682581.7277 666741.2025 1053233.785 829941.1055 955669.8873 1070916.911 719485.0436 1112107.777 959932.6189 472674.5616 908717.7938 1023265.541 1214373.424 807319.785 1166473.535 0 942918.5848 942884.711 754774.4913 955235.2296 661539.0601 899980.7033 108193.9063 265240.1823 179993.4321 214009.9367 454912.4165 233740.1251 732849.9566 1095286.902 1264181.383 1257380.129 567123.8078 894602.4858 790336.0514 706314.9284 990888.1002 1353691.174 1135681.346 1462208.677 869116.9392 1350548.598 461698.6728 1156901.153 817727.5531 769861.869 407923.4196 805000.7551 772542.4647 673472.2519 868383.0519 818810.9415 631242.6001 710418.9589 942506.9671 970603.0135 1044657.159 584068.4197 806294.431 798508.9014 306946.5997 0 917127.3793 916274.4922 950653.7349 729895.4981 860846.281 1060880.925 1328455.364 1072912.307 378867.223 59694.74015 349877.21 199618.0997 145195.1839 262904.0875 406774.1892 779420.2351 981245.5552 703066.1788 676283.3984 733371.699 1293995.463 558671.1121 1111553.62 528374.4952 563724.2304 1163649.477 1091414.681 968710.6956 1304220.41 941613.3318 1036216.189 821614.6309 1227526.38 956459.4226 1151567.696 1192292.717 1337324.205 777077.3477 794030.883 1419175.556 1212643.687 838361.5766 263200.5345 727455.6198 634824.0197 608458.0457 855431.6792 566048.6517 872193.9583 1061665.782 1066215.699 875343.0891 758944.6196 1057682.049 765120.873 820543.2669 595642.897 131597.2041 251739.6769 55185.36524 172201.9246 157166.1008 1124365.241 1096496.504 1851702.958 1140488.099 812739.6219 926855.2478 1343059.018 576544.4511 1044913.52 1075404.737 888991.698 753193.4061 630527.0824 1045060.472 735785.059 1117991.702 0 712206.7779 838135.2353 933413.85 899680.7569 800051.9439 893897.0875 1253711.368 664237.5147 0 1155958.6 853260.6725 1090757.813 695589.5008 776774.4341 705644.0556 1107221.957 730116.4106 1168025.851 453842.4194 606521.3351 652322.0226 847675.1139 238605.4538 18135.88967 131641.3891 818961.0579 - - - - - 171.9778 281.3 4 171.9848_291.2 6983079.702 2024204.149 1751282.269 404481.3366 7281730.433 9262032.945 10101239.57 8409308.126 7758297.028 7473079.548 8739932.89 7361449.174 10343786.07 7440871.03 5776195.609 3108412.898 1609360.352 5506161.63 7750761.631 6899879.427 4037762.251 7079614.54 9396188.692 7958892.207 8008455.064 8073021.093 8299874.431 7147750.069 5248674.917 2393181.589 5810825.119 4671006.667 8157766.823 8167465.911 8868514.059 6320607.994 7439650.225 7052270.549 4119495.966 7719568.847 5482662.032 3907791.217 5740755.711 4610560.751 6679487.475 7715356.645 2649924.163 1194494.289 542293.9994 304764.5165 1866595.517 1668741.199 6099960.93 8734323.411 8375511.685 4760151.447 5733862.327 8027384.96 3581126.105 9498979.437 7545514.632 9121730.819 6825282.549 7275898.396 6990734.972 9267268.767 2381797.766 9148703.401 5297365.183 7134934.093 7015923.281 8037497.499 8989369.094 8640295.263 8517297.501 7079280.439 7301969.947 6516436.151 5272496.37 5741466.922 5290431.602 5375663.623 6654748.417 7282160.962 6742995.379 8908698.265 3647221.045 8152115.05 8299978.423 8459528.693 8392693.359 5906227.34 7797758.847 7096086.402 0 248160.5553 1939553.236 1516231.366 191221.9423 0 6936812.416 8236932.855 9447108.33 8477959.511 8977970.352 8514309.306 5292369.919 8940133.982 6905285.976 4391063.809 6717050.228 4306910.776 5888897.601 2835650.384 5807681.245 6071427.628 7437735.097 8395213.474 6872998.012 7164570.055 7026331.486 6817230.638 6700448.484 9033535.095 7799545.316 8029401.108 7220394.166 6779351.531 6652536.563 7026806.38 5737266.227 7467225.279 8534386.356 8678123.226 8862838.352 6805611.038 8316057.323 8545157.116 8021278.92 8292955.544 6919893.094 6925965.761 134457.4399 0 910770.6033 535092.4194 1575518.714 679832.0621 6621917.101 8882770.235 8346035.374 9614659.965 7067362.812 9419417.411 6366647.95 6267427.407 7726608.654 7084095.855 5433123.74 7611646.768 8787996.379 4334913.636 5367162.356 5452093.333 5675882.366 7283435.817 7763054.973 9282780.497 7115495.624 6543098.484 6545263.492 5823680.39 6970091.914 7620073.092 7556267.912 8943073.834 7390798.345 9520869.369 6231224.703 4304919.048 3038455.796 8406615.606 6270561.367 5728344.46 6384142.653 5856613.019 7705677.676 1482675.057 2350670.079 1864229.368 2210967.813 - - - - - 171.9848 291.2 4 171.993_124.3 3729102.662 2790993.928 3256747.364 0 3085872.614 1405872.506 3501042.912 3913745.818 3016585.965 2516498.993 1141843.281 1636639.454 1677484.965 1436348.937 4981650.567 5678493.419 6862830.268 5746466.437 4113569.566 3121603.889 1327688.352 1305152.454 2116288.742 3548608.743 397631.8666 1893313.694 2607214.968 4442211.97 3422069.68 5184609.277 5733115.844 3279610.064 1583387.321 2585304.747 2302969.278 1247219.789 0 1673315.824 2300536.076 1804968.482 5636576.329 8799976.521 3054614.65 8175144.368 2114878.323 1048601.487 1286820.85 2860008.027 632548.3723 929977.7662 814848.7185 1685769.153 1838263.463 1529763.447 4209971.546 9724222.547 11243015.72 5504500.675 2644596.046 1784353.882 4619495.207 5655272.842 3482734.879 4604137.006 2294554.272 2993516.026 2735933.497 2154233.529 3302500.394 2530833.22 1835565.968 1788341.911 1629281.718 1694233.209 1546317.843 2011060.273 2588288.931 4795657.185 4058200.227 4944571.917 5269427.034 9210761.193 3133660.953 2458516.954 1118213.825 1567054.952 1586705.217 1590861.772 1668891.855 1181406.937 1379477.348 1671448.268 1151915.996 1840803.151 2169180.063 1519235.05 1763394.429 1511483.109 2216010.948 1147737.143 744329.5421 1509463.778 1877838.203 1886205.735 1827485.702 959079.2657 3318319.299 2492236.043 1548879.895 2982319.817 1911303.916 3141733.817 5341208.95 9800063.812 5779226.551 4326739.267 1332417.602 1590884.175 2062489.42 1380245.389 1738962.89 1880315.469 2363981.525 1859428.641 1179035.11 2091149.016 1769928.164 3660284.082 5790287.627 2874669.642 3545717.424 2876056.139 2641808.842 1968473.036 1716709.979 1036632.038 1237995.145 2041617.489 1361931.827 2434152.154 1201392.298 9763381.516 2533513.143 3302812.938 3759835.418 3839832.881 965548.3561 966204.049 543965.2305 1904618.224 5366631.713 1807162.502 1186120.746 1023396.636 4210397.262 1601948.595 2754345.895 5713288.903 4714468.797 3932704.142 2077978.032 2910850.803 4186213.423 1269736.408 4919883.903 2626810.037 1437376.868 1537888.299 4058795.679 3240340.067 4066019.08 4988194.526 3974496.03 5101067.115 1512867.777 3253493.446 1668130.461 999449.4744 2449712.78 1224064.705 2024249.839 858930.8976 2049344.014 2797279.407 5316354.441 5109497.709 2636728.066 0 760973.0761 3117537.773 1715162.503 C13058 Calcium L-aspartate M+H Multiple NA 171.993 124.3 3 171.993_291.6 9570357.138 8625521.982 7859990.929 2332935.523 6980529.64 13535913.33 17883654.08 15884805.59 22931102.69 14914754.14 20384343.67 23704220.15 20076333.71 30608611.03 37388800.44 44279550.37 0 41486976.32 28984306.64 28430096.31 18914863.41 27754247.29 26851783.87 28094332.17 23372894.05 20023764.69 26161928.48 13961054.98 48478829.61 56760711.88 51851675.97 38298268.22 26400857.16 14443094.2 20361027.06 13578077.47 11662221.59 26883078.39 27466592.56 24929699.27 25713794.18 35433557.9 40034840.15 49544267.35 32947097.45 16774951.4 5761522.38 0 2652126.028 6600118.726 6214803.773 7012562.713 21354480.41 17098717.06 36380864.63 46421303.38 50433538.24 40040986.24 26750897.2 21597975.99 28978149.38 27722410.33 28554673.25 48233461.98 20174532.9 29036932.22 21915905.09 23383679.68 22813003.64 29262052.69 21210421.32 17621894.23 20051612.62 20076653.78 17886202.43 15351211.5 32627660.21 38769475.09 36179115.71 33498439.23 50384610.71 59348174.67 41994903.98 23137858.37 16448902.63 22421769.1 13837643.99 20377882.05 21357125.97 20349392.04 19470297.23 19801797.84 12598466.66 18173550.23 12673100.46 8489834.281 10378625.45 7761434.346 7611011.277 2883674.84 12036117.51 17325615.58 14990184.63 20008726.04 21975129.26 17517960.58 10584389.93 19211011.22 22063441.43 34326462.12 41582534.46 45861571.21 38237917.09 45851704.54 56822671.15 54829044.61 36453979.91 22492038.13 17459329.77 18985616.02 22322529.26 22488776.82 25775355.98 23759783.96 21466407.97 24014799.1 15178200.37 11655099.74 38913526.99 35320275.97 41087988.92 33971567.28 27320574.84 23967389.81 27746477.12 20892138.78 23322349.37 25523584.54 12052979.36 18794621.25 19466883.16 22401671.65 18328900.02 17570045.6 20121395.59 15115482.27 5348588.897 5053056.466 16137047.7 22253381.99 25151548.69 26709730.25 24886400.25 21839251.99 24446592.24 23169478.94 42694764.59 46911990.3 34885536.11 29401303.71 11834853.77 19810864.04 13445838.98 14503853.54 18679996.31 20911767.55 21132263.6 24301256.45 26819514.26 38528079.14 43117887.35 52549328.99 37094328.82 22428573.61 17899401.76 22525471.88 23200116.23 16502617.95 24094788.75 17095593.08 21260025.37 16374920.34 31406808.81 35464705.21 43698050.85 36910374.52 16907889.04 9581047.53 5869334.43 8144885.315 13396675.57 C13058 Calcium L-aspartate M+H Multiple NA 171.993 291.6 3 171.9931_11.3 2154569.251 966666.0444 775898.1333 501773.1009 500124.3768 423856.5534 402901.7089 515673.9106 484042.0602 387291.2445 289675.6462 384786.6135 350878.9816 521381.2356 864083.8836 967058.9748 1171087.924 934197.9577 495568.736 417207.4431 459486.3139 373934.732 479045.5122 324753.1933 500352.2668 378518.6792 282304.4844 651172.2619 1081975.741 936199.3116 1049961.276 628181.9999 443061.4427 301073.9839 263468.2972 207809.1654 340268.4237 296927.1057 280472.4888 162755.554 375586.3347 634315.5991 961886.1118 929047.8837 794336.1128 331572.3815 158167.7686 100229.9768 226242.3472 249500.7966 327036.2821 270262.0124 385251.1454 411722.9456 530402.558 785513.8247 1005731.176 621153.7038 432126.9894 537847.8076 491207.3994 384958.562 466220.8393 1856516.583 521091.6801 471196.8401 343826.9362 444290.183 388570.4635 431336.1511 361954.9016 429638.989 452085.4612 519026.0356 353960.7977 334806.5582 571841.3517 756130.18 848881.4889 982358.4381 1128676.017 1294748.48 984547.0093 698261.4759 538859.1995 173979.1657 460693.6032 377297.2234 382950.9579 353394.9778 293617.1895 462310.4016 448092.2786 616895.6187 551016.1426 350756.6676 350823.042 247387.3706 228250.0111 203556.1977 191576.9033 364181.52 317056.4382 232720.2794 276463.8402 369221.011 374477.7392 272130.8821 340319.2534 782481.3055 982145.2633 1700606.786 1141495.855 1366319.866 1055530.418 1247354.882 1016465.14 361662.2869 31239.26642 304418.772 368076.9298 443212.7897 301191.4688 177958.5959 231775.5029 183327.0167 230869.6652 872922.1345 835388.7883 1000173.894 1086648.609 579708.3978 428112.7613 404678.8207 392616.013 289680.9762 350318.8209 328191.377 453368.1121 226263.1113 489146.1415 929060.5069 583696.0309 576022.5399 804149.17 501815.7259 261146.4009 200482.82 237532.5449 314667.3762 346709.7099 324332.0307 202807.7811 146198.9051 280486.4397 628342.849 927844.9257 970166.3317 1059591.775 736544.7388 521488.9508 415546.5142 463638.8156 360214.475 256760.2041 222823.7923 125615.9129 446186.6429 470333.5965 1034955.772 1250297.875 925902.8463 1006228.922 822908.8239 498220.1401 593824.2087 374936.2162 626310.414 507141.0556 390135.1477 313017.8228 559508.3036 857158.6564 1199169.062 1031183.993 1248218.003 550680.0025 289256.5744 134527.2281 87234.00848 228035.6129 C13058 Calcium L-aspartate M+H Unique NA 171.9931 11.3 3 172.0281_262.5 494369.8885 1015559.834 2485531.323 0 420310.6343 293187.4453 390721.2854 635158.5692 0 346827.663 470768.1496 333441.6922 353303.1954 531739.919 556985.5945 566938.2207 445710.4018 444245.988 632244.612 643813.158 427049.093 381361.1057 862386.4583 564102.9259 440491.9594 428791.7347 500250.6037 583728.8728 0 309340.1776 636368.0307 750434.3379 639150.7402 1041128.564 337207.143 507175.6971 525156.199 669806.8806 594442.2615 0 463609.0086 681031.4671 399163.1624 605902.6197 593924.8137 413135.5453 328915.6945 405919.9398 683002.7685 628822.0412 570499.3752 966004.707 976171.1197 506985.512 620057.0781 406690.8884 294702.2396 578941.4076 674790.9312 567323.7746 836567.8484 1093278.509 712541.178 785369.3337 504493.2744 829226.5581 956228.5889 577761.2639 470587.1756 592934.1436 320083.432 654601.1675 331517.2608 601290.9872 358129.7565 207473.46 322063.1474 0 530784.2284 691433.319 380032.7889 448173.2414 620914.9856 560673.4864 965590.1057 0 575267.1744 602136.8571 519831.439 477120.792 842393.1008 888701.3574 456337.947 174491.0123 562843.4879 597656.1074 860968.9057 368986.4308 602484.1815 374492.6945 272299.704 415900.3524 1341671.393 516362.3292 773595.0872 0 992197.5165 457755.6632 628722.7285 865625.5978 404831.3645 204986.8861 432177.6169 832493.0187 1072004.731 561770.1837 429962.6542 343866.3436 0 744393.2491 373548.994 579963.9756 593200.4275 636783.6152 532390.4495 496413.102 640378.7286 0 816259.6682 788776.2969 680784.433 626423.971 457010.4714 820741.5732 347874.1579 552468.5056 222967.8301 768965.3089 216399.1193 334832.1818 442337.8562 629635.0619 500540.7833 569115.4533 977051.2587 534228.7294 271388.9387 330971.5871 156395.8179 184570.2017 877344.7236 402364.9904 484222.3442 514810.8544 916332.2968 204417.5587 274798.807 1141238.614 622482.7205 454682.463 614237.7604 658985.4988 0 730654.7372 670505.1452 565258.1198 0 487684.6438 374870.3919 289464.5685 486808.8106 875050.0496 822520.1156 0 625781.3429 467214.0364 628930.8775 310192.774 898176.4241 533222.9574 640978.7138 342661.0658 382632.0708 1123788.971 1008316.672 587159.422 444006.963 403259.0607 442571.709 901307.7217 497474.7361 C19274 Nitrogen mustard N-oxide M+H Unique NA 172.0281 262.5 3 172.0388_113.6 0 762000.0472 0 0 832394.1012 2007105.381 0 1389076.853 3706883.919 2214316.023 862847.6274 2161151.089 3061281.845 752977.0599 959571.5925 2837619.947 1124471.23 544197.6911 1007121.638 0 2791188.313 2373821.363 713963.6825 947976.505 2181584.226 1997127.845 2725015.525 2719224.303 2248161.139 2287598.838 1596143.303 1669240.477 1508832.575 2383742.347 0 5385579.49 1645545.542 971811.2419 1284726.861 0 574599.5821 3480483.776 3785598.968 3177644.397 3419077.934 2716877.536 275466.3454 0 397969.622 0 317599.3375 0 601122.8777 537082.8067 991493.2797 0 0 0 1527955.61 1840991.689 0 0 2721595.239 0 0 0 0 0 4029646.829 1812399.716 0 1691137.787 0 0 0 0 0 0 1088533.735 2114023.826 1545219.214 0 0 2882671.877 0 0 1921502.79 1763852.432 0 2363022.427 0 0 1856684.078 1875954.068 170749.1819 0 0 624903.5635 345292.4825 0 0 0 1174086.635 0 1962106.727 0 1046897.34 0 0 4400926.087 2347734.177 1136567.593 2649922.068 1119685.653 1013089.808 1546689.043 1124851.279 1151142.024 899989.1204 1330789.706 568953.0779 0 1468200.318 1182221.007 3133446.758 3936024.42 0 0 5793993.242 5419026.392 2752844.974 2504219.8 4447822.984 1462435.238 3739148.013 1193798.284 1307247.604 1310490.267 1430758.648 1442129.216 1448684.522 1429423.012 425086.9336 446539.0888 417480.0714 64580.30696 0 46526.87182 0 131441.2606 1106499.588 0 0 0 2489890.129 2495249.883 1224356.642 1067630.584 1632921.467 2961038.758 1208598.093 3122929.04 0 2093800.98 0 2909994.337 761436.4306 94947.37691 51898.5374 2047393.979 3331285.657 0 0 2487127.545 2183760.253 4722979.232 3262282.645 1370727.056 2805899.859 0 2286103.057 1472950.969 1888677.116 3870768.903 3128481.402 2058947.296 1609452.316 0 129944.4491 250544.9828 0 C01252;C05835;C12466;C14801;C16805 4-(2-Aminophenyl)-24-dioxobutanoate;2-Formaminobenzoylacetate;3-Amino-47-dihydroxy-8-methylcoumarin;1-Nitro-56-dihydroxy-dihydronaphthalene;12-Dihydro-5-nitro-12-naphthalenediol;Coumachlor M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+2H Multiple InChIKey=CAOVWYZQMPNAFJ-UHFFFAOYSA-N;NA;NA;NA;NA 172.0388 113.6 4;4;4;4;4 172.0455_118.3 0 750415.6971 494280.8696 441624.4755 2877091.867 2963780.497 816913.9819 1913727.407 1951439.581 2710753.25 3381217.618 3302041.619 2923575.486 2583106.774 1840691.126 3848824.163 4455777.864 1913967.6 3524671.249 2352940.787 4119229.816 4393946.682 1639796.7 1487125.361 2399126.098 2848282.83 1830957.576 2409993.967 2296752.942 2006046.444 1799044.157 1655555.603 1787360.005 2425610.247 1741833.959 2588287.853 2505414.853 1700081.689 1321159.696 1504338.219 1452480.513 2728704.015 3767794.065 2914250.611 3239138.766 2158682.461 539427.8319 492658.9667 1673124.085 2758758.566 1481321.628 1312850.814 2402984.07 2480852.119 3753392.972 2759013.376 2859733.66 3130683.952 2942628.079 3325199.319 1835146.904 2091238.348 3554771.862 3337567.656 2175648.667 265266.0624 1841720.845 2233970.526 1850978.202 1457507.739 826646.9753 1433824.134 961150.3902 991132.2525 866001.3636 3670921.797 1942194.238 1424905.082 1197707.161 880454.9634 1017543.903 2078051.958 2261921.11 3070309.222 2090250.782 0 2662108.035 1978041.756 2093129.985 4033173.78 2164056.995 3212684.378 3067430.019 3140662.551 318810.9634 409400.0521 1025198.264 991648.6881 923049.3944 870479.509 1120075.639 1101575.323 2732698.464 1617416.789 2270995.989 1674495.127 1894793.636 1545380.432 1585927.778 1957351.554 2895502.122 2015981.044 2398702.604 2498691.752 1844481.153 1979146.135 1908757.878 1952800.29 2060085.325 2057843.39 1085089.905 993129.4093 2052509.921 1872290.871 6287399.206 5033297.359 2316792.563 2674620.549 3474425.737 5401592.866 3187450.58 2868215.531 3331553.676 1992326.515 2949983.328 2094076.73 2007260.505 2006843.715 2110053.384 1992427.329 2188864.157 2058650.453 838064.1151 793599.3901 968990.1452 870842.2952 828825.8164 713881.1031 958462.7956 770072.6373 3107458.989 928189.9014 1207594.778 1132316.82 2314909.593 2387159.448 1514424.598 2845453.307 2684940.602 2874216.024 2872392.033 3138099.936 3837227.744 3188391.395 2157150.308 2630901.594 2426171.07 890238.2712 757334.1487 2916698.186 4767806.296 2395270.162 1411295.918 4027733.816 3979295.016 3003233.9 3512623.51 2446603.791 2185568.218 3183688.848 2791213.613 2801013.106 2383936.084 2046849.642 2083136.125 1876393.323 1838667.948 715278.9275 665543.0331 1018530.503 663834.495 - - - - - 172.0455 118.3 4 172.0521_110.1 0 0 0 0 2009174.13 1950453.023 0 0 0 1514581.878 1295845.936 1111042.878 1587751.314 1891562.593 0 2287532.491 0 0 0 0 1985950.827 1516056.711 753648.962 0 2062866.392 2454635.381 0 0 1565647.486 1140962.627 1827395.414 0 999779.8095 1755554.934 1274029.086 1747122.292 1793802.041 2426204.141 0 0 0 803930.6987 1037312.511 1444704.224 4248965.016 2959073.024 0 0 0 0 0 0 0 2281124.939 0 0 0 0 0 0 0 0 0 2080368.866 1676522.783 0 0 0 0 0 0 0 0 0 0 2406301.476 0 0 0 0 0 0 1729287.104 1704915.41 0 0 0 0 0 1593402.176 5265954.657 0 1419154.959 1368075.811 0 0 0 0 0 0 1270038.367 0 1914030.917 0 2626470.221 1088784.832 2900742.686 2318978.145 1373481.779 1639044.346 1528504.258 1336266.646 2072325.315 783519.0855 6765892.969 539973.9851 0 1045888.815 0 1270222.829 0 0 1265878.291 1051709.416 1989040.869 1676346.962 2741910.973 0 2650324.638 2186272.107 2234135.816 852694.5568 1943019.224 2650162.457 1323128.015 1035631.262 1365038.53 1276580.744 1123161.258 1130868.486 1493048.638 1291383.734 0 0 0 0 0 0 0 0 1128889.122 0 0 0 553578.8153 1186385.229 892783.6109 830165.4639 5207387.645 1456422.513 2235413.517 2805920.319 2406819.69 2099401.77 0 1311876.93 1948541.38 0 497505.6894 2957182.642 2625816.698 1718781.371 0 0 2366129.767 3486736.295 2034433.705 1360906.963 2198623.039 1108809.847 1454216.805 1848078.115 1493964.154 429497.0652 1030307.239 1370905.48 1219104.543 0 0 0 0 C07649;C10902;C16624 5-FU;Fluorouracil;5-Fluorouracil;Methyl 5-hydroxy-2-benzimidazole carbamate;Isoniazid pyruvate M+ACN+H;M+H-2H2O;M+H-2H2O Multiple InChIKey=GHASVSINZRGABV-UHFFFAOYSA-N;NA;InChIKey=ZGGPNDKKJIWQJU-IZZDOVSWSA-N 172.0521 110.1 4;4;4 172.067_72.2 6817041.304 4391001.195 4907367.948 4499079.913 14465334.35 14259282.33 11268633.12 10775024.09 11252635.49 13805220.77 14147724.91 9502828.144 8109899.454 16012689.06 12815784.19 14039780.42 13604633.8 11199441.39 11653929.55 11486965.86 13367466.2 30592914.79 13949666.1 9737547.663 10166908.94 13019674.16 10092125.43 10797002.94 11027920.86 7483571.62 13215081.25 12137841.89 15691288.69 9747793.361 13726065.62 54083010.5 17211302.35 109872686 51004175.99 56445558.68 90032056.55 94885479.05 10606851.49 10085018.54 15162515.63 11653261.29 6569157.057 5603209.832 4983892.97 0 4049687.073 3698024.858 2710372.37 2472260.627 935349.1681 200554.678 0 672343.4506 868334.6327 24678585.09 2366930.858 736116.736 1792239.011 22235380.58 15694903.71 31858842.41 3805608.015 3773075.475 45535244.8 36085568.48 6961990.041 64027706.83 4178910.548 5157502.788 7608894.427 41103471.87 3165374.763 50300466.79 40135506.59 3408257.439 29483440.55 88740460.15 37829421.54 47768653.03 9955522.562 69376447.94 42967088.26 23245634.8 3630505.537 67172990.49 56754872.02 41389894.23 5933056.357 6457380.671 7900401.873 9067705.389 869041.0052 1514986.224 4590569.657 3117575.837 2123667.201 2112653.734 5110852.914 8110077.385 33153871.5 54003801.96 21239204.06 72849394.94 59915046.44 6363622.372 70973359.03 11427164.83 67259440.46 31646718.13 4055914.199 6905787.572 35995459.69 29030220.56 0 37217907.65 1883386.871 1338311.824 2950297.999 4636020.033 3421188.621 2623182.158 39293093.14 4644641.802 2640497.219 9082912.205 41675305.17 5370752.621 7787699.633 45180177.9 38369301.75 90230498.39 41150093.85 12612741.78 13508067.42 7093324.623 5634024.009 6644706.579 2668594.668 4153815.93 2582017.099 1560376.714 1367285.977 1326434.126 5524879.943 4313352.283 3648939.311 6159086.163 2108973.836 4355605.301 4836078.261 13407478.41 5987484.359 7055378.102 3423612.863 34611254.9 6354875.246 48412166.01 21474554.55 16026910.93 5165072.229 6985600.116 10886930.64 3512909.751 3089000.359 67803221.55 15258360.17 6295005.185 6871860.982 14674610.62 37315292.05 57118216.5 72004407.31 7780666.755 13784707.13 31897076.03 65314458.1 66009894.34 63560790.32 55182477.83 64181364.24 5422867.017 5359192.467 2058987.821 2181353.11 2895480.182 19096077 C15549 Anthocyanin M+H-2H2O Unique InChIKey=NWKFECICNXDNOQ-UHFFFAOYSA-N 172.067 72.2 4 172.0717_216.2 0 0 3574408.118 1530527.565 0 0 0 0 0 2606955.2 3369107.726 751037.909 1208019.628 2441277.996 1880515.275 2596817.239 787235.4045 1665152.165 1224926.038 502091.7175 5942202.466 4362767.654 3200686.692 1847632.113 1040704.485 1792534.792 1291770.499 2137008.088 19454732.61 5163715.704 242258.1536 10497751.07 9684769.288 0 2810399.284 2983175.335 1121352.705 6902561.888 2728447.536 0 25190143.39 7997228.555 5125589.668 8063290.832 9436577.859 16247565.88 14590055.46 15732662.75 7734755.831 3485512.666 5147349.046 5487090.986 2270996.646 2201767.905 3967317.498 4340149.964 3930189.504 4946669.216 5696032.949 3477069.604 3087526.72 3458876.448 2785180.617 3027830.688 2674326.257 3157590.846 3060360.46 2606402.355 2423270.313 2507554.475 2603524.627 2504833.65 2275325.982 2279312.682 2525182.699 2521657.723 2498821.426 2583447.18 2451361.691 2486243.328 2356583.453 2360516.459 2362846.596 2207036.462 2559500.239 0 52667597.5 8499476.506 9196650.659 12357572.6 5743596.729 0 7321077.077 2349274.225 11656126.36 6672918.312 8684069.976 20234047.32 9174857.196 3363462.003 14050360.6 0 8978497.045 15174664.49 0 0 0 0 0 4062336.168 1860534.04 0 5322165.026 0 0 0 8402264.39 0 0 0 0 10190790.74 16039166.07 15201967.2 0 0 5337270.154 37466086.59 14626494.89 26319639.95 8130133.614 0 3708236.454 14202895.65 11696999.4 8376005.61 10914050.41 12183826.23 3107592.286 0 0 7039249.148 0 0 5448543.437 5609904.284 7463255.407 1878938.089 0 0 2669675.255 10592324.11 0 0 0 6018921.593 7032029.445 7498493.486 3594825.665 4109431.215 1233516.78 1225350.8 4060910.519 0 0 1489654.393 0 11240453.25 0 5242022.387 9048339.225 2659314.785 0 0 35685956.82 24394873.28 16944206.13 14265348.95 16236080.82 8883014.964 2547774.493 2543533.828 13196072.32 3244176.18 0 12206040.7 3446167.194 5671252.573 2059106.838 3516911.184 6653653.402 C07203 Metronidazole M+H Unique InChIKey=VAOCPAMSLUNLGC-UHFFFAOYSA-N 172.0717 216.2 3 172.0961_35.8 1152275.789 1350834.014 1259798.787 1556429.108 16927161.52 16561635.11 4736166.782 3058228.407 10985200.76 3244039.821 4545135.978 1491667.251 13684783.19 2272218.461 4194128.852 5169596.307 3601385.866 1774504.077 5817496.816 3156182.646 1527310.933 4733236.305 3031350.017 2682171.021 15465507.98 16379887.74 7727599.873 5520811.559 2195186.067 1078752.996 8446618.099 2534250.333 3881241.878 1872578.11 4785268.293 1069197.064 5464163.993 3076239.861 5554822.655 19120649.79 2708439.066 3701641.602 1059766.733 5323236.614 14399805.86 15486331.08 2008195.588 1226501.858 2582449.397 1765406.114 1186381.03 973427.62 11608630.59 11441207.46 1923956.619 825639.902 4733200.38 2497365.476 1688776.19 5099112.863 1735805.664 5619652.147 3443370.662 2124983.678 3416463.155 4954098.581 7260753.134 3116411.34 3698774.393 1092678.554 6163029.699 4018784.313 11096902.48 9858526.868 5722758.002 7632233.333 6210404.504 5388879.822 3136520.011 3448043.245 5438100.95 3463008.23 5147606.314 1906798.542 4027909.199 9470712.215 6503044.798 32203688.6 6680572.752 3869351.866 5455273.042 3938314.413 13915243.1 14350605.4 1619821.19 992401.8341 1561385.699 0 880644.0297 0 10355600.3 10707842.39 1723840.057 10702503.85 2414647.296 7447315.073 3234337.048 570836.2404 4796561.126 13495074.33 5244649.238 228063.6808 2620431.873 7576730.05 4765528.225 2069817.21 4408981.472 11088896.39 2231363.525 6755559.369 10389264.87 10046280.64 8281034.013 4020999.302 9238168.204 15216921.23 2896824.156 12373409.49 559855.1349 8755716.325 3358265.149 2842566.74 4155789.184 11064670.29 2389046.103 3964973.27 3681222.927 3319457.37 18113215.59 0 13899506.91 13793175.87 0 0 0 206770.3435 0 1582488.828 11988699.4 12883549.72 5086461.122 4580839.028 2545777.869 6928278.542 4923021.083 4864522.667 2726662.425 2055926.396 3713247.59 7369403.381 6324865.683 2279576.8 11800757.53 8877068.002 12487994.67 5062539.156 3594973.252 11768472.44 11789076.97 1911580.078 3682237.282 2251506.113 4592301.693 0 10406014.86 5484052.477 1364065.777 3885412.266 1675696.882 389127.4273 5749819.331 4604763.259 1950063.339 3240049.667 8491565.38 15834535.73 15550716.64 1097250.644 1237028.296 1488531.486 0 C10284;C11837 Crotanecine;N-Butyryl-L-homoserine lactone M+H;M+H Multiple NA;NA 172.0961 35.8 3;3 172.0968_252.7 1177553.027 712216.9031 1247089.996 1042431.257 1147388.928 1176380.3 944616.5826 760416.0851 909466.3284 1210259.871 632354.3727 1032728.706 729967.3467 1042190.705 553629.0236 1246503.357 1174511.543 1265895.232 994683.6958 558098.1158 582579.6145 706640.6642 680249.0757 628557.0635 1275132.384 774220.1488 1228901.984 776685.1897 786926.7099 979093.2628 654879.4898 1001990.919 688966.8225 824566.6664 385063.5977 813154.8993 459502.5421 494609.6733 568147.5799 1067924.839 603815.173 1144537.847 995799.66 595108.7236 1186393.117 709075.9461 703636.1029 999631.9637 869602.0211 913230.2851 737675.9031 976350.9549 751984.9384 1177341.724 1184394.68 1367093.21 1115181.171 819999.8254 930047.5801 958575.983 1093767.942 442112.7062 974781.7677 1380966.105 1250034.284 1344354.787 1276931.586 1086919.942 510629.9161 1165577.548 584974.0106 924598.2763 830659.0137 1014875.797 819892.773 868314.0168 521772.8227 663962.8383 903598.3121 1128436.152 651488.0288 1051013.767 745186.6522 679754.138 831946.6927 1036751.09 517163.7737 617461.0657 1038076.588 481675.7434 510063.5447 519055.9482 626557.9292 551128.0608 1173142.586 792183.8853 631150.8135 1070386.026 910128.8192 1128662.621 982880.0059 589388.6438 797520.1805 588728.9975 780211.8142 933742.824 630029.9891 886128.3549 907781.4504 1191800.139 1063195.372 1452108.209 931870.1026 926945.2923 1107457.521 895310.8822 678210.8211 856287.4929 607227.314 411122.6618 1319260.814 1166183.679 321287.6942 1053723.98 1315785.423 742549.6558 495148.1953 809512.5737 1025572.8 719498.4865 1478343.749 880733.6005 553138.6694 466521.9761 1031349.311 570061.752 745916.8699 723760.5149 1110767.511 567458.442 1035956.252 702353.562 1007840.348 619778.6232 578097.4433 1078635.3 534510.4703 816062.3808 1318818.71 794004.4673 703547.0651 854496.6241 1020342.312 1130775.237 840987.0126 1272759.493 933624.8462 703488.2405 931351.6027 1002106.254 875711.3852 417188.5321 796604.9499 605582.1204 0 749707.3734 631319.1851 670484.1604 676401.4783 970992.8394 1092645.139 1078276.253 666274.4986 0 1123435.671 1186831.584 462111.3453 1159872.929 689985.6009 584047.7457 782592.4971 860550.3279 963737.371 1363716.686 706292.6483 836717.219 762412.6131 620382.169 541924.9829 866018.8359 758412.1053 C10284;C11837 Crotanecine;N-Butyryl-L-homoserine lactone M+H;M+H Multiple NA;NA 172.0968 252.7 3;3 172.1026_253.8 562335.3884 528964.4384 300981.4151 488542.5829 465008.5857 469297.6143 792327.2661 534784.3631 0 820057.0151 795205.2284 819408.1629 809843.8914 1306607.964 787950.7481 670535.0604 491464.9708 499724.2188 850307.2789 607885.7632 917526.4562 564509.0091 778285.0296 756737.9294 886069.7223 715192.838 957249.0765 876098.982 0 1058134.694 592439.6094 409344.8322 0 828641.8806 756850.7807 556249.2504 911286.4457 808456.655 809736.9976 0 962445.8512 852114.9415 496236.8938 501209.4979 1013814.278 826501.2813 528246.4798 420795.4047 480528.2715 552613.7599 621087.2072 804098.789 1146340.319 448599.3423 902883.0222 932519.7439 834970.8003 582832.823 476453.0766 1089904.676 561435.3244 728585.7749 919926.653 912398.7772 313604.3637 723308.7392 838698.7749 929159.3208 1146926.619 935025.2965 767101.8003 425917.8882 503316.0057 409106.3692 256698.5587 335380.6317 1062975.429 408829.8808 563595.1015 885705.7664 938198.9745 772519.7196 397583.9285 511802.3527 673704.8021 0 0 1016165.081 822189.9744 179968.4016 760633.6868 690861.6018 878575.1365 491529.6143 810772.7841 491362.0056 766503.2919 911795.4947 898535.3137 758143.0536 875360.5501 796833.5166 974858.2692 813144.414 853002.9368 144371.9006 546690.4959 636271.0112 932017.5082 688698.217 1277539.404 887530.3235 539699.8304 1001749.855 685732.8524 833344.8029 325531.7386 483424.2528 548117.724 602473.9484 583024.853 949414.8813 542868.172 542466.4774 544065.3922 773184.9762 584801.6799 0 834564.3031 791063.0067 302242.954 724599.2616 807779.5305 571776.0938 919237.3293 794039.675 711905.9091 510743.0892 736831.9432 860654.7928 584698.7989 582648.0595 809166.7857 641782.0251 465692.025 412917.9284 438646.0574 803124.6953 1081595.417 699018.7395 670509.1638 552632.3106 617495.7927 648238.4505 869392.8364 779885.8653 599776.8732 542525.0113 885804.8152 658256.0908 985632.3199 618888.6987 0 0 0 483920.5396 439660.8506 708676.4002 565782.6462 528226.2334 970584.704 957885.6861 375669.7817 0 670203.2484 551069.8247 838626.0009 922529.4469 634829.8833 1075398.53 579757.3753 1195571.26 716786.3502 441717.301 989913.4575 867523.7634 972701.5987 729811.4317 348584.0058 536876.1528 530135.9384 - - - - - 172.1026 253.8 4 172.1026_90.4 894059.5783 834544.936 718268.4554 663159.5234 829225.4261 696197.8998 869340.5338 1320184.506 0 1073428.011 1428083.517 933842.2688 707219.9643 1222743.146 891867.0156 697353.9884 1118269.007 1261338.315 1501671.23 1343209.753 1249193.542 881362.6317 778096.5991 1173713.138 1012883.015 653721.1 1373990.474 999956.575 1260230.489 1270690.782 1393366.92 854442.6793 0 1260216.441 1036389.78 1454695.531 1055915.049 1307856.696 1433502.613 0 1303874.226 1127640.669 674767.4211 1074754.62 548192.9613 743021.4371 441063.3783 644083.2262 1373778.506 942280.3788 1010996.943 1060605.323 1345994.365 895855.759 1102729.16 864452.947 1449825.081 1149963.955 1498529.088 1079033.381 1142639.339 1077334.298 1501518.827 890293.6691 1350596.722 911380.8948 835661.3243 1281582.098 1262429.979 1252115.623 1281748 850541.1318 1036804.098 1379266.028 1212296.83 1221458.664 999040.0925 1092499.863 483963.0456 893748.249 1161230.838 847125.0396 1206209.445 689241.0517 602689.7378 0 0 1188076.283 956538.7592 1133424.431 656694.5043 1058154.059 1219244.302 698152.6273 499100.1409 845177.8072 816640.6604 931582.6649 885734.9866 723875.0426 950284.928 1669498.043 1516537.262 1294727.551 633920.5421 1194294.021 1433874.715 1399193.935 1021976.231 293565.6576 874529.9588 773645.0391 750488.1871 1302371.911 1240110.888 967879.1286 988328.7954 1290711.257 885249.3185 1360479.145 984411.4841 1322524.246 829341.649 806656.2147 844534.0845 804767.8481 1061109.674 0 320997.4281 1147056.354 812702.2233 1045666.894 1039937.09 647458.2015 1114222.73 1106625.742 993507.457 1226853.036 1439372.662 1139156.642 1173211.176 950778.6841 1334146.771 1295093.438 733922.7092 564531.6262 611217.1471 953100.9252 1352497.816 1287046.705 1059161.796 740151.2894 1283405.02 595649.6012 1077519.03 1065332.923 889738.7602 1440316.381 1131106.459 773683.0811 658251.2916 1121155.666 0 0 0 823751.4387 1108501.817 1427480.885 1396115.589 1271132.282 797241.3734 1111720.821 1387078.274 0 1278004.498 463435.6723 1000768.74 1111368.704 580341.951 1223983.21 831113.0557 1237361.204 1307813.912 943601.1067 1413145.748 1146147.577 1086651.71 1075471.302 1086095.939 616737.4865 1113808.371 - - - - - 172.1026 90.4 4 172.1042_33.3 0 0 0 0 0 0 3155631.718 3331169.937 6509630.888 2782471.231 1826744.485 0 2966872.692 1622567.507 2043069.973 2037357.073 1274200.016 1427100.993 1551344.849 4471252.899 0 0 1257466.395 2248080.035 0 0 2695918.271 0 0 0 2036857.952 3563737.331 3706140.649 3588065.596 16760227.54 20589600.17 4267817.5 2600434.708 2912157.934 0 5367102.845 3268118.245 3118408.088 5163751.039 0 0 0 0 0 0 0 0 0 0 1178500.874 0 0 0 0 2018929.389 0 7395473.666 2893237.881 0 1694836.825 4322321.801 8636350.404 1182530.051 0 1886370.347 2617088.758 12287247.71 0 0 1659822.724 1147062.939 0 5639894.116 0 14402648.27 0 3956982.882 2984070.081 668506.1162 9443112.35 0 9641386.725 4296014.582 11847586.89 4771054.98 1296905.401 0 0 0 0 0 0 0 0 0 0 0 1716064.501 6551233.231 1730886.853 5478611.587 956855.2285 729782.1513 9883053.535 15270815.31 0 539605.7414 0 15017732.46 0 2340052.701 6325561.226 0 3010092.645 2619649.228 0 0 14688661.23 10083890.22 0 0 0 5099685.871 2796240.496 0 2361982.214 1393830.353 0 5198328.47 6653681.594 1416721.418 0 2223475.549 0 1138357.22 0 0 0 0 0 0 0 0 0 0 1044198.691 2360420.944 1641264.909 11354959.52 1778151.989 4688794.584 0 0 1147724 2069713.485 2091941.697 5377200.849 0 0 4222915.79 0 0 0 0 3591486.612 0 0 1720844.204 0 0 3235074.686 2385730.847 0 0 0 0 0 0 6716773.926 3191383.195 0 0 0 0 0 0 - - - - - 172.1042 33.3 4 172.1095_44 0 0 0 0 2815489.215 2819615.563 0 0 1182144.631 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2195147.07 1956643.364 320577.5697 0 0 0 0 0 0 0 0 581395.1134 0 0 0 0 0 3968833.945 0 0 2072752.847 2166601.934 0 0 0 0 0 0 2110812.171 2066780.686 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1887896.813 1822825.053 0 0 0 185642.178 0 2051484.817 0 260719.2405 0 0 0 0 0 0 0 0 0 0 2309105.649 4254474.176 342997.1931 4455068.504 0 0 0 0 1956664.957 1835976.112 0 0 0 507542.1624 0 585838.5734 0 4939997.817 0 2644320.819 1244845.701 2598574.171 0 0 0 2177991.599 0 789235.998 1880665.867 1967719.972 1153902.105 0 0 1817378.785 0 0 2154677.878 0 1485758.856 0 0 0 0 627858.3168 841497.5168 2292035.928 1479786.397 1258865.843 3926380.088 3844992.396 2003901.759 1822286.457 1022425.125 0 0 0 1752593.533 1647481.518 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1571624.13 1620788.329 0 0 0 0 0 0 0 0 0 0 0 3484714.61 0 0 0 1401961.131 1801642.781 1817888.294 0 0 0 0 C10140;C19780;C19783 Cucurbitine;(R)-Piperazine-2-carboxylate;(R)-Piperazine-2-carboxylic acid;(R)-2-Piperazinecarboxylate;(S)-Piperazine-2-carboxylate;(S)-Piperazine-2-carboxylic acid;(S)-2-Piperazinecarboxylate M+ACN+H;M+ACN+H;M+ACN+H Multiple NA;NA;NA 172.1095 44 4;4;4 172.1151_20.8 0 0 0 0 41827522.14 40125790.77 0 0 15447638.23 0 0 0 0 0 0 0 0 0 0 0 5567778.001 0 0 0 36497341.59 37104560.08 0 0 41098458.22 0 0 0 2495429.863 0 0 0 0 0 0 46261986.88 0 0 0 0 33953213.04 37274159.14 0 0 0 1522997.096 1520289.324 1486971.856 23216225.43 23090963.57 1537414.659 1519225.945 1547321.121 1485748.78 1493948.536 1486852.778 1520309.003 1487560.941 1518524.846 1535059.582 1472212.699 1484655.631 1482695.631 1493838.288 1476668.803 1462827.962 1485899.394 0 20882429.15 20924597.77 1444402.479 1495840.923 1468828.805 1493614.511 1494491.957 1501300.111 1488591.271 0 1515829.689 1481345.151 1430291.693 97206142.49 1482890.143 1490117.972 1467629.192 0 1439728.527 14086541.04 23040100.21 22586322.36 1473206.953 1477312.886 1464033.631 0 24959.46912 0 25698582.61 24432983.07 0 1260312.019 0 0 55515.02664 59048.87978 0 0 3483866.107 0 0 43736.38259 6630085.596 25427.70374 35655.15818 0 84356671.1 0 24831032.62 24368686.4 475490.0975 0 0 0 0 26378652.17 0 0 0 42033.50874 12679.17166 11598.07326 0 0 26306.24703 0 73309.24154 0 26661891.59 27185053.36 27581.1745 18798.15515 0 0 0 0 26953865.04 26188535.77 0 0 0 0 0 0 0 0 0 345161.5555 0 0 0 0 0 0 21164372.13 26226619.8 25189476.98 0 0 0 0 72046317.54 0 0 0 0 0 0 0 0 0 0 0 28530277.53 30184184.76 0 0 0 0 C11081;C17251 EPTC;S-Ethyl dipropylthiocarbamate;8-Methylthiooctanaldoxime M+H-H2O;M+H-H2O Multiple NA;NA 172.1151 20.8 4;4 172.1332_112.2 1731591.777 2192312.037 0 0 6264205.035 5574277.728 853232.2014 1781465.586 0 937534.6833 0 0 3128014.207 0 732353.1806 1633228.161 0 394629.1521 0 0 0 570812.4544 626375.5452 0 5301247.482 3629315.263 1460842.068 980222.1369 1723880.768 2990858.342 2084981.055 0 520833.614 420613.6061 0 2849291.161 976820.4278 1279255.431 823608.3357 0 0 0 1511950.121 897623.7761 4175503.4 3004552.621 741305.9723 2288999.173 1234870.892 1067597.981 828845.402 671319.1476 6151293.364 5696363.968 1888923.983 2795981.087 2648399.393 1909608.456 2404195.727 1137303.671 2261445.996 1203057.206 1852388.995 0 2446720.461 1396879.71 1222394.369 897812.2659 1031374.217 728887.739 541134.1171 1356905.29 5263124.54 0 0 0 735173.4141 1089191.523 935536.9569 1024678.896 1372358.129 1486163.296 871558.3335 0 493250.7323 0 592898.5006 0 0 0 829229.7778 0 4798150.832 731398.817 0 0 0 0 433969.2443 1482481.101 3181953.813 5628773.287 499961.1543 271509.018 568049.7611 799347.0285 409846.4236 1441392.869 1121041.378 1422963.013 495346.2599 720473.6728 1502872.558 3136756.623 2181736.908 1212491.537 1102623.68 843473.5794 664781.5155 1757607.707 8396210.392 4277887.223 0 821086.748 1580948.169 1182208.319 0 1062340.623 508285.1216 3325535.662 1301462.677 749211.3879 0 744605.2747 4202507.461 0 438919.8534 182839.8192 263285.6975 1388509.367 1332657.796 1919060.114 2218044.752 1892627.144 2702792.401 669744.4017 589954.6146 497990.3315 718665.7215 1338292.75 517038.2272 539934.1861 442278.3915 510457.5966 535220.824 454972.0332 456561.0613 848638.4552 503925.1133 404090.0223 461307.5351 568314.3698 4344563.281 6545293.369 16395404.35 2813054.758 1607997.749 4104862.633 2555355.994 860361.8876 688545.1415 776353.0502 854814.1421 670946.0556 654354.3453 454378.386 598532.7647 465589.7682 611936.7894 497797.7425 615334.2957 511138.9224 546505.694 573486.7356 627842.7816 637038.0611 547435.1893 595187.2913 528119.8652 539834.6818 678129.7939 - - - - - 172.1332 112.2 4 172.1465_11.7 0 174080.5949 128085.5748 147801.9831 0 0 0 17979.94613 0 0 298207.8842 260503.3572 0 402533.7854 268202.8547 225742.7719 262996.4648 117186.0926 256495.513 0 0 113573.9009 0 122016.6954 0 0 186428.5958 129863.528 0 173920.0163 0 193603.3156 0 219310.7972 0 0 164993.8304 199966.3133 249117.7246 0 262065.5501 319062.6903 211993.7086 209655.1097 0 0 107161.7916 134787.9396 122718.6062 140863.043 112007.4293 120534.1332 0 0 132766.8987 263713.8685 239927.4843 0 230420.2419 213950.9329 258485.4133 325748.5636 0 224000.8428 251623.2689 0 179228.3361 216228.8367 0 0 139691.5961 92651.74657 0 0 150414.966 81657.85524 263253.251 295021.2345 222930.9429 109933.4321 322258.5941 147292.1907 177293.2553 174987.7307 117332.5573 0 0 0 0 224144.6334 215635.8018 0 0 1867508.389 259162.9353 110650.7605 156312.8195 0 73889.79018 116477.5535 0 0 0 150762.2433 137704.5921 134743.8794 123642.8415 164779.6739 160027.276 384474.7279 316270.0791 244304.7803 201145.218 136909.7406 218190.2045 233820.5878 233705.7921 239457.2036 0 139654.6664 0 0 79177.65939 184109.6767 105426.6479 0 204530.239 0 226760.6503 137121.8947 263494.5579 162212.0276 78629.83672 193150.2039 0 0 76284.51633 103703.2589 124936.1099 179311.5058 2986742.839 38553.0484 98559.24759 190128.4605 58746.92539 58551.23636 54294.34797 65192.96499 233667.3689 49207.8969 52944.50087 67708.6604 66329.19229 74153.58351 65318.94142 69494.98187 75452.2908 75722.27764 68122.83189 72331.28122 66472.59285 73847.35448 0 0 4474507.449 82988.92257 0 42824.56807 180345.1851 73172.6923 80583.17339 89131.97268 77283.74076 0 61780.62401 70280.63575 108348.5193 64232.0244 68330.87597 68624.29826 70659.78474 58860.8631 72776.6419 81165.4877 77219.44573 169678.4832 0 48159.66143 72323.96309 66564.418 56486.30311 - - - - - 172.1465 11.7 4 172.1525_197.4 2151299.278 2422444.633 1921659.39 1666095.893 2900088.88 2230402.591 1950483.016 3283970.862 1324780.305 2235455.161 2006363.325 2172910.388 3590490.708 4348375.609 1992780.313 2918475.755 3655774.176 3014215.132 2690938.453 2610563.147 2438461.842 2873338.712 2515204.002 1982257.523 3046857.202 2397763.891 3221221.298 5437138.451 4212969.185 2265207.743 3127764.652 1686851.763 2061703.424 2799600.311 0 0 0 1946540.891 2630215.294 2398109.841 2565517.745 5459690.616 715055.3679 750363.0889 1142674.462 1584656.747 0 3377671.062 4224418.466 1819002.618 1103883.336 0 2722700.951 1990266.344 2163905.265 2737423.271 3326504.951 2252467.283 2353623.418 0 0 0 3191951.44 2562278.987 4282675.672 1857608.562 2740958.432 3237660.132 4254454.58 2890524.676 2849184.607 3245118.848 2407661.928 589999.1117 0 1257701.755 3440516.858 4258342.468 2496354.492 4557011.14 2261618.439 2562985.146 1101107.199 1736336.295 2596271.431 3056254.457 2374674.516 4972491.822 2598862.745 1975054.268 1610498.177 2799070.639 1883582.608 1798795.413 2999613.354 2658825.287 1916639.099 0 3805172.517 0 1001187.639 2001567.001 3058243.728 3289093.374 2993463.454 4374857.798 0 2279098.489 2840649.422 3095911.091 4400007.783 1524772.804 0 2945818.789 3814054.146 3968179.563 3413147.596 3399696.032 2753394.463 2557256.778 2205883.26 1799202.144 2861785.102 0 3136748.553 3315500.519 3043671.919 0 3460863.431 4015038.142 3208710.518 4957413.594 4004160.037 2933267.181 3590389.072 2720246.369 3334725.294 2572629.413 2391573.586 2112066.802 1262820.175 2706342.369 3394535.388 3645848.838 2715029.637 3484497.676 2037251.454 4561364.925 2218025.953 2607453.002 2305084.981 1279714.992 2947259.495 4307371.739 3143125.366 2799090.479 4952962.696 1970708.26 3650018.725 2465152.056 1787923.556 1659801.005 1581908.912 1833193.926 1776258.932 1682903.53 1357788.056 3382001.259 471545.5306 3056184.071 2847698.908 4939364.378 2691836.337 1769432.916 1606303.69 1259531.276 1829042.666 2845068.496 1395621.885 2204725.559 3050516.023 2782396.127 3789384.309 1560432.163 1537618.193 1930749.304 2219189.23 1286938.395 4211076.448 1786843.192 3905840.987 - - - - - 172.1525 197.4 4 172.1526_284.2 3150459.081 1210860.741 2107712.966 2500734.75 3762433.217 2973302.768 3420177.396 2369156.235 2489923.46 3413202.79 4619402.892 985991.7787 2162810.214 2790361.329 1354989.552 2969417.816 3803754.073 1300057.078 1495703.323 2000323.235 1496914.718 1980202.484 1079397.346 847826.7367 1740653.368 1637723.358 3603756.571 6179507.569 3398748.993 1209161.404 1019899.741 2145460.941 987098.04 651576.5978 2878960.707 2202931.88 1393937.272 771445.3324 2549430.496 2987817.593 3615994.517 2458991.418 4156848.925 1695171.411 2303800.549 2142778.23 2183117.098 1036244.002 1389009.306 5277969.14 4234511.704 4131767.562 1693053.877 1774690.987 5950475.476 3340070.319 2759879.651 3336117.306 3138780.99 2156470.385 1661417.338 2610121.46 1044521.749 2892193.324 1607761.335 1109694.995 1720006.835 1037549.054 0 1147718.048 1516408.012 1118888.756 1533096.401 0 2976568.943 4505917.1 3903494.533 3050934.568 3023408.209 2713772.334 1275761.61 931004.9216 2971119.215 2637288.234 1012572.257 878745.9792 619859.2062 1205719.291 1811616.978 1000368.141 1602363.247 1529303.664 2412085.318 3450582.663 1479230.554 3303570.579 1571577.483 1964668.574 1137957.007 2344201.803 3017340.381 2520439.014 1700158.674 3773313.326 2842549.745 1536080.961 2344328.881 2131964.76 3262014.187 1866001.507 2386585.418 2269629.65 1383059.916 2680285.652 2678110.07 2748365.793 1385361.306 1923706.754 3085572.168 1419479.318 2660129.322 461693.5715 893271.7634 1870304.806 2781905.174 2019166.998 2680083.597 3388323.35 3854461.787 2850374.598 4331192.633 2334658.002 2959189.3 2012913.045 1531469.285 2644376.682 997002.905 2292279.682 858595.8775 2002982.715 5680348.538 3847879.125 3034602.712 2167842.384 2670533.655 3018250.098 651105.1733 1737501.596 2409320.126 528198.031 2279417.639 4423464.08 2983226.389 2251478.357 1497002.905 3092001.557 1416449.925 1392171.912 3398249.184 2919025.351 741480.3652 2760705.673 1251358.364 1750797.821 976339.1319 3884058.319 3326521.51 652868.9548 3058793.833 6124982.233 3665427.217 2075392.211 2352787.176 3185927.214 1110593.65 2760329.476 753825.825 3276860.134 1656538.066 1091156.691 3286404.828 2696476.344 2273401.854 3278080.332 3300440.312 3221905.391 2130399.492 1560483.545 1291926.011 2572196.773 1607456.982 - - - - - 172.1526 284.2 4 172.1696_10.4 978152.6537 5402837.967 274933.2319 323992.9372 353761.8566 323053.0087 284934.2422 267300.8107 0 232478.566 258172.7847 239259.6728 256368.7719 638669.724 447836.3626 419830.8251 336696.871 289509.864 266586.8674 188476.4426 215357.858 218955.4356 249189.0952 235930.2592 253599.0977 211008.8019 225374.3467 370875.5993 368203.2458 359598.3912 300304.725 241633.2923 238109.2373 221420.7649 210284.0237 225971.8147 183225.3801 188272.1271 263881.6222 0 435844.8243 365094.4001 360267.0601 307686.0085 358925.4658 211667.7967 200247.8 194228.2327 2817702.38 1964609.257 312740.1344 313943.403 268812.4174 339943.2291 369518.5766 373590.9061 384707.0629 347074.1172 368144.7187 392519.0621 344953.9044 315592.9884 296930.1707 345038.4719 394001.7981 359691.5026 299682.0423 360596.1877 348841.723 323909.6913 329137.7072 332136.4244 347452.9047 269075.4701 324705.2906 327296.7541 399887.0301 366751.9525 375892.7208 355227.7108 362210.45 362732.6075 355914.4321 310917.8818 306715.6882 7581144.545 341740.34 262281.1896 281020.8869 306869.4473 299912.0575 286987.4657 306186.2584 329093.2417 333776.6596 308811.3827 1907234.479 3483172.08 239659.8267 203111.5016 280090.7576 244676.1864 231466.7538 310558.9685 452271.5224 330364.0724 259397.2908 348191.8906 310682.4505 673221.0087 744124.8695 382650.4591 617257.6886 440315.7865 537321.5489 379141.0523 360931.7768 169884.2142 285555.4278 274370.0783 202431.1706 250045.689 150028.3804 252409.9375 192417.3275 276821.6295 265805.7728 498553.6931 409717.4082 420148.1016 281507.655 618138.1863 284497.9654 193331.2519 245303.0347 203420.6 0 204172.5034 132896.6234 182195.8458 421606.2908 445866.1864 404439.1408 462889.405 4330770.124 3086466.278 237251.7479 203087.2503 231129.9963 222501.6064 185265.4594 204635.7637 250735.4027 197006.6774 212534.9063 292361.8775 318588.9268 314757.3854 304307.0741 289754.6865 267715.9017 210696.2261 1702869.482 0 3250579.499 223668.0191 196344.2258 209908.8017 231631.0845 333471.7024 296595.1514 333492.7706 260484.7172 0 203707.326 183670.5 225709.7203 195625.2731 113812.1442 170761.9116 180811.4481 135043.6334 283220.6682 290344.5964 208216.8807 219682.2967 216248.1784 197755.0777 174422.5132 3400948.585 200866.9482 C00756;C02498;C17144 1-Octanol;2-Ethylhexan-1-ol;2-Ethyl-1-hexanol;3-Octanol M+ACN+H;M+ACN+H;M+ACN+H Multiple 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737856.1648 173905.6553 0 540872.6083 - - - - - 172.9909 132.2 4 172.9957_290.5 0 0 0 0 0 0 402153.8081 417410.2112 403634.3994 371846.402 531995.5941 495539.7095 392126.1731 636998.3753 220681.4727 378624.3519 325672.0986 1398884.305 647093.2366 633981.1296 492529.0375 451866.2992 573263.6173 570339.1489 375366.6047 388499.4254 317679.6098 1037723.239 850580.0796 1290119.331 565164.7076 568006.3215 508021.1047 565891.0494 490651.4142 468421.0878 724349.9092 552661.7305 598442.4747 670731.7185 350134.5368 883153.3349 425427.7547 483455.2223 662401.1137 448336.5458 0 0 0 290761.4725 0 202889.4735 293735.9236 538809.1148 997712.8557 498849.5722 1038091.206 965756.8971 400590.8535 516589.0352 887983.3391 84066.7193 615356.7509 354060.9208 787938.5396 733992.4028 614705.7464 469228.7028 628343.389 819334.9951 539106.5763 542850.2622 515622.5313 590125.9805 499640.6165 373883.2703 821932.1259 514995.796 720149.7839 442671.6542 878553.7765 1080959.771 956179.7516 552903.2805 602453.743 301321.0281 560292.2637 530483.8001 590865.2067 331603.7248 533492.8512 455350.664 385996.8737 480721.8021 316527.9688 285358.1351 308660.1611 314105.2813 0 0 289579.2875 480685.7864 0 576787.7001 303918.5354 928442.1607 551503.2274 881582.2794 598833.7569 551777.8784 780301.1112 879405.9041 1056142.119 956893.6229 501551.184 613094.7759 503623.8212 536596.821 472749.8182 265591.9669 626143.2491 561832.8258 529275.6289 374870.751 522534.35 238652.7858 442178.9516 372411.6467 731161.9667 896478.0569 792517.1283 651689.1929 342206.8398 594300.3148 422052.9009 617584.4269 521289.9174 569520.5028 442952.9487 576364.6695 298112.6004 636716.8873 179066.6998 221916.9317 411457.5797 360756.3595 126484.7904 527505.5986 187309.9345 447037.8082 0 444579.037 504358.9259 583634.4555 399895.4998 306665.9528 626115.8946 1057182.401 910411.638 563096.3334 441356.4336 314078.1111 0 0 744025.1125 588355.2792 678433.9122 517799.8104 560282.1029 518600.3405 1065058.192 823316.4307 537842.0816 587442.5212 303690.8481 355450.9269 642254.0878 443031.3169 0 428119.3089 601500.0187 261239.7063 511312.785 589280.4121 696367.1107 762145.8553 371757.4618 622288.4131 0 1177541.642 418741.4564 - - - - - 172.9957 290.5 4 173.0298_74.4 5191019.761 5065522.393 6170064.533 6203999.513 3408518.237 2365427.988 2589506.839 730573.3375 2994789.092 4047135.804 1191411.038 2442886.55 1687044.631 971818.0354 1011495.432 1453819.943 1034912.355 508245.1584 1051768.559 903143.797 1020604.483 1802031.352 1059303.726 1076319.78 3093585.737 3223528.991 1097812.155 1059408.263 1462752.206 1087979.81 1141702.808 1040491.48 1664632.327 1412716.602 1216841.961 1141236.756 3885873.388 1626538.078 889985.0434 1245472.526 2837836.531 1488376.061 1457936.866 1503196.034 2849661.439 2956879.835 6012442.402 6635622.563 5521082.936 6362798.113 5524844.517 5898197.347 1734821.322 2943935.526 1247960.127 822622.449 948929.807 1180624.21 1011548.161 2032210.234 1109615.07 1186801.132 3838705.26 1414644.507 1189156.306 936084.9837 795348.6826 1397805.648 1556290.203 1566722.564 1113298.054 3780327.917 2682402.125 2457537.303 1509984.931 1632820.211 1236114.237 1089725.094 1139411.207 1333865.426 1413222.067 4045478.525 1426686.025 2230214.612 1154430.005 2946220.681 1341317.112 1227437.86 2162467.495 1607533.278 1276602.441 1734169.936 3137234.648 3102386.981 6124137.911 5879556.249 5783470.232 6127852.697 6581176.29 6282380.948 2004812.387 2360314.721 1352102.091 902538.4872 2197566.351 1075058.902 1400900.8 1293261.362 1299658.3 1294604.399 2009996.577 950449.9555 1731019.997 1339939.15 1042838.836 1091775.523 1023433.579 1340967.359 1335098.835 1375413.005 2390169.522 1775323.549 1699741.851 1587124.12 4515394.856 1430674.865 1335135.145 1254081.555 3809175.396 2516286.395 1421364.596 1510663.723 1832909.239 1051149.944 2764946.399 1066002.375 1057852.739 1421113.418 2342970.154 1071863.21 3143005.684 2715215.167 6318056.856 6232387.004 5655684.299 4164912.664 5755469.266 5467054.462 1589145.097 1766496.111 1111885.381 790073.7141 799066.1097 795375.4027 1101062.52 1215613.496 1172972.215 1249388.853 1100728.843 1454954.144 4048683.786 1880843.566 3138829.184 1747214.369 4253338.296 1230822.966 1041237.334 1224563.836 2101843.951 1289848.8 1343291.147 1558924.459 742119.0801 1167015.145 1699886.569 3490065.206 1273182.755 1093059.797 1703629.768 1269373.864 2178346.847 1457290.497 1456122.167 3021559.062 2243467.582 2830111.039 2578906.9 5492936.071 5377827.943 4668174.629 8237489.558 - - - - - 173.0298 74.4 4 173.0301_291 959510.8836 863262.5268 641199.7071 346757.8398 578902.5542 452361.5377 596572.5497 685698.465 551840.8418 642756.4012 406981.0869 417351.0977 440022.4125 358747.6604 387072.892 548960.6446 348620.4765 248252.7343 303941.5257 351014.2972 576077.5231 327389.7421 223871.7541 651575.9813 457606.4067 300661.6758 678552.6562 493498.058 420324.2822 325132.9934 358512.7832 356701.9399 206778.7135 267667.3256 224300.0738 353136.3829 570956.2356 461085.2398 536038.542 500702.8873 300559.0525 268176.1058 487547.5937 225582.3831 201074.6896 480647.2618 151928.8554 218104.2531 175470.7819 470258.7502 322725.015 469181.791 339037.7494 389304.6058 573634.045 492170.9812 579115.128 444096.074 761530.069 660675.8614 602599.9269 568255.8178 759854.9912 800419.1882 355606.6722 293769.1594 291798.8253 824807.9068 349819.7882 633094.2957 564159.9153 310799.2904 183603.6625 372532.0461 152195.8663 380120.8921 499972.799 361888.6463 202621.0685 180372.439 386179.3496 336565.7563 513754.7656 368550.9271 385917.1109 394066.7363 399820.7757 417538.5703 309561.2195 436006.6061 333267.8063 589136.7264 312777.9221 314642.4618 287260.7299 312349.2128 373370.1036 653168.5266 384406.3784 369733.5648 388618.271 654061.5531 323382.0384 352722.92 580582.2975 779330.3055 311282.6079 414372.3786 93580.86746 251240.1655 288658.8385 352830.342 143469.5554 294740.047 387637.8832 271920.4158 294134.3421 562368.8712 390081.1951 620408.6908 686774.7961 531062.8998 633144.0252 437578.5565 485981.024 506662.1372 681727.2551 197700.4229 400983.021 150495.56 467190.7975 462729.5477 415972.4923 477162.0638 168708.1235 425985.6058 468818.5216 471170.158 384803.7105 476866.5454 277864.0033 266632.5773 292078.2241 170505.3933 160214.8807 215468.0479 248362.2521 139005.377 455330.3801 508188.0214 171200.4815 708758.8966 562072.0702 541097.2096 412051.761 380634.8905 562268.2676 516138.2306 744224.2701 477432.3222 807254.6766 228409.5847 300631.7695 383395.2335 144256.8183 209794.2437 393457.4914 498596.8246 366299.3689 302220.0788 197312.53 87712.63234 165177.8299 463182.0223 415967.2806 426565.2182 357812.7775 651122.748 323815.8409 583482.873 569604.3649 602508.4023 436147.05 217750.7743 175847.4101 423863.875 489931.8294 497632.6947 447954.0132 218941.0698 356078.842 - - - - - 173.0301 291 4 173.0438_40.1 0 0 0 0 1756747.086 980589.1829 3073871.111 608125.5029 2016520.256 0 1607424.601 1891383.391 5302623.432 2533787.797 618887.4428 707931.8261 10386456.15 803791.336 0 0 0 0 1272406.197 2785370.473 2628575.303 1752256.394 2909123.688 823372.7464 0 0 1797637.521 1700085.313 1479230.389 0 7681726.232 0 1514669.047 3362926.184 267179.1647 0 0 6860635.59 1248568.113 3278977.596 857398.8473 953820.7493 0 0 0 0 0 0 454170.666 1637646.096 6632451.965 2341539.376 1440674.832 3935131.569 4217763.586 1682242.38 0 1056286.146 0 1401766.011 0 0 1051178.599 0 7780832.967 706004.1212 1689774.401 0 711678.6702 0 2265729.803 2523711.232 0 0 0 329359.2655 1381493.799 0 333649.2627 4332551.241 2772069.221 0 5592113.96 2507062.064 0 3624772.965 2601532.396 3312442.348 686383.6013 4472117.945 0 0 0 0 0 0 2408674.873 5447704.155 2619476.129 2720689.109 2432332.997 0 0 7986628.675 0 1022467.727 2542022.955 862061.5866 0 571717.124 5330775.345 2016233.268 0 6640089.421 1374675.354 7984038.351 6208250.578 3304489.371 1820371.984 4476211.216 1870785.898 826951.8622 0 2127019.724 4588691.871 2272714.677 3344043.405 1399580.577 5792030.582 3196018.1 0 1010955.246 624099.0948 1770897.986 0 4788719.763 6323025.911 0 0 0 0 0 0 0 3228459.113 2332704.277 3642688.78 0 1153853.445 6733854.252 1106236.795 2270740.557 723629.4198 0 2825586.802 2157008.496 0 1079347.608 2531328.906 0 623052.1659 2348783.13 1349827.891 3241096.198 3380411.816 2299354.733 2220478.538 0 1550933.146 2485112.712 1614932.659 10155472.52 2912931.406 1122490.298 4490685.718 2805757.924 2695854.862 1410901.943 1548635.237 2821131.1 2521124.327 1607562.253 1124121.026 0 0 0 0 C02637;C02652;C03063;C05600;C07478;C07479;C18306;C18318 3-Dehydroshikimate;5-Dehydroshikimate;2-Oxohept-3-enedioate;2-Oxohept-3-ene-17-dioate;2-Hydroxyhepta-24-dienedioate;2-Hydroxyhepta-24-diene-17-dioate;2-Hydroxy-5-methyl-ciscis-muconate;2-Oxo-5-methyl-cis-muconate;5-Methylmaleylacetate;ciscis-24-Dihydroxy-5-methyl-6-oxo-24-hexadienoate M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;NA;NA;NA 173.0438 40.1 3;3;3;3;3;3;3;3 173.0575_19.1 98639.82697 198354.9991 1866834.595 2397118.584 910322.5808 418670.8691 808664.5562 144687.3712 33208.37964 0 1152742.347 439660.3277 24023.89784 24405.4009 157815.3447 25434.19812 33053.45032 139648.4267 20123.64224 33459.7587 6832.424801 794476.467 6693.709013 371501.6809 0 301886.0333 24651.23688 58485.97151 56695.2768 49675.23245 966238.2082 54249.11187 43447.01829 47624.84404 46341.06476 43063.15941 37929.42806 28863.15262 374887.3993 872322.6309 22699.79259 28089.33748 25909.2408 144794.0756 0 0 1399488.772 1288802.996 16467.14396 113878.2027 100186.7676 91203.94055 123793.3921 67548.00137 92680.44318 646854.9401 1232425.053 363893.1586 703364.9513 132066.2976 72383.77831 103359.4856 0 1700214.913 103299.6784 97001.2489 801148.2054 80509.99884 84880.7488 75742.21322 91567.81996 92548.8674 568115.548 554541.6287 84354.8654 86616.62568 114562.3128 100899.837 90697.36333 86261.97966 72551.23838 468687.0721 86889.85002 88923.7135 118604.0184 0 104893.6969 82894.73106 82854.43991 67375.9246 91185.47378 88724.35626 80702.22119 83381.16271 2123980.82 2124016.495 1373511.217 122042.9378 739822.6851 1608523.708 341215.6925 424785.8552 91846.94821 80761.68595 74242.81127 565410.8655 79318.26427 91794.25133 93664.99067 122817.1766 61696.22391 432154.636 84521.40587 93554.8677 113710.7499 98199.96282 75923.70672 62200.8979 72295.05341 96682.56283 581403.0183 417389.0369 87903.4648 76085.17538 106888.5303 69124.11981 67314.86016 75042.38513 98062.8158 84178.87613 88636.15415 67568.54836 85248.69041 84841.64077 86348.90675 91451.72159 100445.6608 569522.2358 105176.2194 101358.06 219464.2735 574838.2028 2290154.512 2095060.855 2479172.826 112002.2144 1829308.914 1300685.094 878293.2075 1295847.15 30395.91845 34103.92259 31686.1515 36482.56451 28914.84488 421688.6926 29160.60355 32632.80293 8781.511672 416979.4622 41264.56151 20857.49571 26408.51828 25076.23854 0 11876.83531 31787.40682 975786.2916 1130117.934 26556.79726 21796.76751 17915.77124 28604.21415 443421.8599 41453.68586 31306.18662 29225.81884 21126.42297 752626.7747 389141.4572 24910.28279 14374.58095 45674.48812 28728.80968 259387.7418 13640.73731 14587.0455 2001232.21 1702676.952 1238175.552 31834.08723 - - - - - 173.0575 19.1 4 173.0673_117.1 13229320.36 0 53838510 52678677.63 301525466.9 299973228 0 183671726.5 220142046.4 293987256.6 273287149.9 250700103.6 252411684.3 125512023.1 11018323.74 9091928.39 0 29712559.15 124897055.3 110185230.7 189596120.4 317314085.8 130671593.5 130632602 281091227.1 277695066.8 153419720.2 22883392.56 0 0 0 56561659.58 174072382.1 137297141.2 178460818.1 219092129.6 192226967.4 203692711.3 122341677.2 151058257.3 116788342.5 38705706.36 5718691.979 0 33144163.49 181201754.7 50619487.12 50222702.95 61298245.68 53618338.24 51741723.12 51344238.39 114530675.4 122069777.4 91752902.22 0 1337702.538 33164979.95 110772531.3 159713982.7 82052388.18 137964757.6 276529472 120703593.5 207573191.1 131041314.2 169508974.6 208784453.8 219907912.3 202691417 159879826.6 238097862.9 96853991.72 95733769.74 186158076.2 285775125.5 61210942.24 0 0 0 0 0 0 130900997.9 141447991.1 0 196269956.4 194386095.9 184478575.6 365251986.8 168940732.7 221135667.5 311311448.2 154055043.5 0 11672328.27 27605779.62 21446186.32 27065082.29 30703742.05 79276165.13 80891852.54 301152515.6 142006938.5 272718981.3 180730825.6 209976676.4 194584790.5 195886568.8 25189633.88 24776103.59 1943827.03 16136760.38 3758534.206 0 0 39835328.77 175679410.7 175920550.3 205176587 71618321.19 55988648.32 226345550 190518626.7 291287033.4 323733292 175344929.2 0 43704139.97 12891521.7 13343927.75 74018508.22 190368167.6 134953375.3 284043636.1 174250327.9 170745590.4 199141709.6 239759511.8 233756432.1 178516409.1 51359868.34 0 0 0 11141526.72 31047592.96 38611094.02 55166527.63 61583156.7 246515338.3 87973970.02 106579030.7 108979829.8 223295300.9 184960295.1 34601029.65 19380231.2 14803623.84 92570613.44 198381527.5 284897492.9 296954149.7 268774055.3 213700840.4 258194533.8 151945451.5 62389039.52 48317672.72 60807438.99 23846800.27 10777906.84 10762634.53 115558433.8 228556388.9 269992857.1 263997303.7 182861868 205530314.5 242921847.5 276631726.7 215268965.7 90129087.28 24038233.79 17489907.74 20893885.03 103754081.9 43696465.98 47139629.44 50554438.63 38757684.57 - - - - - 173.0673 117.1 4 173.0752_11.2 0 0 0 0 0 0 0 0 315183724.7 0 0 0 0 0 0 0 0 0 0 0 111668001.3 0 0 0 0 0 0 0 761300089 0 0 0 49080269.23 0 0 0 0 0 0 823852451.1 0 0 0 0 0 0 0 0 0 21445695.17 21409572.36 21421853.41 21405899.61 21405297.97 21408981.54 21407808.69 21394226.54 30006952.36 21427199.94 0 0 0 0 0 0 31298831.72 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22029202.03 1323479774 24689252.27 21677209.25 21633985.87 21815836.8 21696695.61 226504753.2 21728711.11 21760413 21594306.23 21602170.29 21567256.55 11688013.45 11661314.75 11534036.63 11601302.67 11596789.59 15534278.81 11538318.32 11492817.32 11494355.86 11489895.41 11494821.37 11458297.52 11467186.65 24064398.39 11502670.14 11474710.11 11357166.85 174846981.1 11658754.45 11531662.36 11487124.14 1622889362 12146828.72 11685231.29 11579151.07 11886129.68 11789526.6 11712790.23 11706865.65 11631915.55 549175192.1 12016686.32 11740892.27 11779744.56 11707736.33 11642819.62 11673192.94 11543444.36 11588028.4 11536367.35 11560275.73 11553868.85 11495304.57 11491521.52 11525111.66 11510767.09 11493272.39 11515159.93 12707531.11 12667933.9 12632988.94 12670179.49 12644374.68 12611984.8 12673744.41 12571697.69 12552799.52 12636233.37 12534392.79 13435795.68 12557048.28 12551645.66 48724985.44 12586482.33 12567804.32 12609218.62 12531616.17 12444689.42 21308082.6 497822130.2 12927107.33 12746169.07 12647222.21 25374932.01 12686126.23 12638073.82 1531194728 13398582.03 13652201.13 13070764.88 22197929.89 22492795.9 12911156.19 12883945.2 12836441.95 12822492.89 12796429.7 12763680.31 12678028.35 12665222.14 12703064.11 12666723.97 12697331.11 12671680.22 C01484;C02077;C08389;C11015;C11433;C15589;C18645 Chalcone;Benzylideneacetophenone;13-Diphenyl-2-propen-1-one;Semicarbazide;Carbamoylhydrazine;Aminourea;Hydrazinecarboxamide;Propanethial S-oxide;Thiopropanal S-oxide;Aldicarb;1-Methoxyphenanthrene;Chalcone;Butocarboxim M+H-2H2O;2M+Na;M+2ACN+H;M+H-H2O;M+H-2H2O;M+H-2H2O;M+H-H2O Multiple InChIKey=DQFBYFPFKXHELB-VAWYXSNFSA-N;NA;InChIKey=BAZSXBOAXJLRNH-UHFFFAOYSA-N;NA;NA;NA;NA 173.0752 11.2 4;4;4;4;4;4;4 173.0785_223.3 13791484.97 13363828.13 4819554.188 0 7281069.322 7913040.014 0 0 6532171.06 5588021.855 0 7668586.659 5829394.144 5458644.674 0 2541687.323 0 0 0 0 3060796.75 5690818.265 4849689.217 0 5633736.029 5121229.543 0 0 14699431.24 10273307.42 4545219.427 2979023.579 0 953388.3597 2896279.166 9555883.534 11604573.47 10239180.88 8484107.848 3856717.405 4298859.939 4435357.332 3895523.624 19269633.11 6390571.357 9087703.822 11868446.23 9999327.811 11496604.98 9075264.56 6300517.724 6174085.262 7724646.073 9232580.465 13132045.94 17337008.57 17073563.46 10375239.81 0 5316116.821 9986902.746 7637449.513 4588822.414 0 9088937.552 11843379.22 11270019.76 7751666.297 7784063.472 11146771.27 8216410.319 0 10916715.59 10644391.14 10531208.37 8115235.089 15253381.17 16959416.16 17357422.11 19832698.04 23486080.11 20056366.97 17742488.35 11947743.2 10372957.9 10728455.84 5523132.948 9470499.32 1732490.886 5292952.167 10113977.8 5816268.588 0 0 16477817.09 7418961.186 10471432.38 10424469.16 11100300.86 7454186.04 8490141.916 8984887.275 2589333.358 8557752.498 9795795.09 9475231.259 8946228.005 9101629.106 4510500.792 12392169.74 8483957.369 14730151.89 7012234.88 2238444.576 23177451.93 13887241.64 11636603.31 2262230.767 3335412 2715380.496 13111301.24 9071957.81 1457245.212 9343299.292 4436491.814 7024270.955 11959823.6 1823702.563 4860392.99 9632800.572 9443988.162 1732256.799 1884968.692 7504505.429 3778062.778 3110328.985 2947385.658 8160162.965 4217165.098 4228726.688 6367976.827 4620275.34 14501217.95 22612490.45 22448616.87 15179428.88 17154224.05 0 14175689.87 10902472.19 1216438.085 18131634.24 16074591.85 13937010.12 3499777.478 3700343.943 5487775.309 5359547.171 9452827.37 2333561.527 4036853.4 5748115.382 9342996.392 4528625.392 7073947.717 3117816.131 4757276.469 17190892.15 19485775.44 7493500.152 13181707.76 9397196.036 21994846.57 3457387.252 2805793.746 8224105.886 8265680.822 9101715.373 5199693.247 3137439.849 4593029.241 6677661.834 8904462.808 7245261.19 1311029.389 4434100.922 5354603.899 12227208.21 14079633.46 13151710.34 2962643.58 - - - - - 173.0785 223.3 4 173.0921_66.7 5493339.487 362582.9652 484087.1217 488187.3662 130865.7119 106746.0008 0 3114056.335 1122184.885 635044.1607 1427584.003 1241740.474 17057263.91 3176487.146 953626.3933 655690.8617 357396.6706 256255.1131 0 358741.224 0 0 764933.7314 358011.3156 0 119237.3948 5438294.627 760389.4988 631757.1948 444520.433 4355028.253 0 2202829.296 786800.4901 2024253.098 2184099.828 1617590.444 430262.4592 1590184.047 619190.9635 1889904.483 969173.2472 689981.0313 293833.9273 1505070.4 1064691.656 326448.7206 408855.6351 178003.1373 713788.7615 673872.7734 668809.4633 646172.4391 842685.8855 750186.5858 496944.9787 731679.289 1776658.232 1429043.466 620545.273 737790.7104 644984.2655 803471.6957 1127910.259 918735.563 640029.0388 1812098.179 787312.9814 2154723.756 870700.5541 2152740.575 714535.6772 688658.6303 742407.0609 588516.8932 1034741.884 2137449.75 1622828.055 2789935.524 1040002.52 1823321.995 0 5258084.37 689140.7913 496092.9544 19150350.5 2104619.669 799031.3525 522534.9601 1089831.937 1224069.52 651776.414 717370.6351 960064.196 588222.3907 554889.8212 603098.7303 0 0 0 0 750388.4575 0 0 1516855.516 8798078.668 648762.368 1475144.838 4288026.415 3544975.497 0 0 5458921.481 3775147.123 3619090.509 0 74034.82267 6159491.832 2256130.554 2083601.681 1232309.325 528258.2331 1875234.216 1643185.707 4923145.022 76667.15293 1854115.102 0 771586.0945 6040331.616 0 3017568.071 4388714.739 5197352.333 2906176.23 0 686962.5209 0 0 0 0 1247267.532 0 0 0 0 0 0 49624.12567 107721.9601 10819475.98 1499375.717 0 71432.47017 2897708.977 1446041.7 0 297011.0977 0 2167139.764 11977721.86 687698.9372 3857045.974 0 0 0 1896383.697 0 0 4977830.059 1273338.665 613649.6277 408396.3688 490599.3056 7341683.036 3319444.041 137678.241 122205.6347 1654375.569 2698732.23 2930387.559 784806.0342 323084.157 2855488.426 0 755226.8204 169451.1463 0 0 0 50951.975 C01545;C07288;C14272;C17145 1-Octanal;1-Caprylaldehyde;1-Octylaldehyde;1-Octaldehyde;Sulcatol;6-Methylhept-5-en-2-ol;6-Methyl-5-hepten-2-ol;1-Octen-3-ol;3-Octanone M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=NUJGJRNETVAIRJ-UHFFFAOYSA-N;InChIKey=OHEFFKYYKJVVOX-UHFFFAOYNA-N;InChIKey=VSMOENVRRABVKN-UHFFFAOYNA-N;InChIKey=RHLVCLIPMVJYKS-UHFFFAOYSA-N 173.0921 66.7 4;4;4;4 173.1002_32.2 0 0 0 0 1010173.267 1013955.931 0 0 0 0 0 0 661495.9708 0 0 0 0 0 0 0 0 0 0 0 1002670.132 987874.7611 0 1447052.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 849689.9207 1005849.67 0 0 0 0 0 0 1659876.635 493145.1276 0 988516.8472 0 0 0 0 0 0 0 0 0 0 884808.9601 0 0 0 0 0 2265986.29 2786764.845 0 0 0 0 0 0 1277387.073 0 4881649.743 0 0 0 3407118.195 0 0 0 0 0 923144.8101 704827.5434 0 0 0 0 0 0 598081.6592 441888.1079 0 0 0 0 0 0 0 0 3639576.362 0 0 2651205.039 1816497.66 1246353.078 0 0 0 2497206.107 806324.697 796356.2499 0 0 955540.2393 0 2711221.992 0 0 2664205.179 657523.9336 0 3317276.777 2130108.473 0 0 1814464.699 0 0 0 639721.6961 570308.4162 0 0 759646.8702 0 0 0 486303.9473 1768086.387 0 0 0 0 3262064.743 672964.7434 0 0 0 0 0 0 0 0 0 0 0 1187663.103 1139159.807 0 216452.4509 0 1635593.895 0 3033085.716 6211943.802 0 0 0 0 358224.7528 1156203.816 0 0 889313.8499 695240.6157 659344.169 0 833954.5185 0 0 C20168;C20169 (-)TAN-67;()TAN-67 M+2H;M+2H Multiple NA;NA 173.1002 32.2 4;4 173.1073_28.3 0 0 0 0 0 0 954386.4292 3544091.502 0 16505867.2 4260160.273 11784183.16 2186637.52 11199151.89 1110652.781 2908527.698 1468967.56 3471343.457 5844741.013 1826552.187 0 0 0 3920903.06 0 0 3006467.166 5071343.385 3056797.732 0 5708087.375 3085338.199 0 1345889.499 10024154.54 0 2074274.414 0 0 0 3283071.477 0 9477840.745 2660214.552 0 0 0 0 0 0 0 0 0 0 1929402.435 4199771.521 3569504.803 2282082.338 6127312.667 1989116.212 2482164.839 2285111.547 2276715.716 5179682.542 1576940.456 6244967.43 3687015.775 3569635.814 5072139.843 4448168.641 5590079.116 0 0 0 14709062.07 4341149.024 4191564.536 0 1462252.912 10733997.5 4310177.271 0 0 0 0 0 0 3536830.878 0 14347568.7 0 0 0 0 0 0 0 0 0 0 0 0 6845268.012 0 0 2740273.443 3988611.717 0 0 0 0 0 0 3071276.133 0 0 6347536.061 3432635.481 0 9524742.677 0 0 0 0 0 9388738.073 0 3608425.45 3799458.837 0 0 2782138.45 0 0 0 0 9199452.969 0 0 4425797.851 0 0 0 0 0 0 0 0 0 0 2362007.453 2458663.042 11630617.36 3046141.713 2180097.43 2219439.636 0 0 3880065.728 901345.3108 4547313.501 3271894.989 867121.9103 0 0 0 0 0 0 4353429.264 0 5640824.74 0 0 0 0 0 0 0 0 0 0 0 2739605.708 16344612.79 0 0 0 0 4820881.567 3766788.177 C10656 Deoxypeganine;3-Deoxyvasicine M+H Unique NA 173.1073 28.3 3 173.1173_16.4 366696.7765 2271377.199 217529.6748 222717.9644 1249701.572 1200430.998 244800.029 189697.9659 594824.9144 3788872.956 197532.5088 3008624.036 211437.55 246234.6435 240629.4861 282385.9983 207738.3139 210508.9191 167100.9688 183675.9406 194842.8162 162970.8822 165542.7481 168828.2858 1411449.097 687412.2721 162808.6841 227497.03 548936.8241 1435257.36 206049.5889 178505.7351 189677.4581 185114.8431 162233.3468 891440.7497 146086.8019 183212.0912 185573.0995 639592.346 168714.5607 223933.1454 232899.3466 223712.0339 980843.4308 1000794.734 156727.559 156810.5224 1492680.72 456709.1958 163490.9221 176033.6239 2078170.036 1948806.42 212535.2242 363472.7067 304743.2994 233173.2155 166870.4372 187017.9732 169927.3005 145064.6068 2739145.927 760285.6399 470910.8088 228835.9245 334700.5595 194606.7673 239982.8335 173220.446 130465.6941 127192.2902 1521718.51 1460068.58 195614.2058 99486.18934 267100.3879 228972.5734 379980.3853 326544.8112 208040.9257 237050.589 202540.4226 167271.4384 113130.7191 4602445.677 120526.4158 69907.72118 26571.20905 69786.80388 103588.7405 494112.7404 1728480.3 2064859.262 203707.6447 56145.97566 2972586.637 2978971.806 0 86603.58969 2355514.943 2538709.975 62006.3946 126838.2192 116330.8542 114287.7698 183248.424 72264.99157 177956.9637 392521.4379 295681.8039 245627.0053 259294.8549 313748.3244 328811.1253 215252.6355 240368.9539 97839.26932 83962.74239 81871.85745 2776974.229 2753725.727 128042.9966 152027.0094 807897.2155 132189.8156 194306.7793 1847057.778 303830.4985 282390.1902 341622.6784 165632.667 126529.8291 119732.9111 1495206.251 144272.5401 119286.7734 176614.9527 50791.78828 118828.3001 1417299.714 2822753.713 219943.2491 258144.5598 316394.3116 1555530.638 153092.5217 172428.8146 1364191.132 2040626.492 111010.6159 151924.2152 144690.3338 196112.2397 200388.9921 187376.9203 312914.1466 1746778.651 278582.8281 218339.9738 178338.9673 83252.19412 229010.7407 153261.4334 170045.8682 111441.1063 2139951.895 1531496.487 1211151.197 299189.4783 301961.2736 300926.689 234772.5091 3669534.246 173513.8381 130495.8796 453289.8033 561908.2865 136535.0621 238580.062 133553.3 135182.0084 196250.6535 189202.6924 293290.4691 1650399.234 1637294.495 123240.8842 132260.6557 63826.16683 174930.2338 C16322 9-Oxononanoic acid M+H Unique NA 173.1173 16.4 3 173.1195_32.6 0 0 0 0 853567.4261 847390.3428 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 781515.6065 1019449.823 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 670596.4167 715699.0708 0 0 0 0 0 0 849984.4944 768693.6731 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 598424.5663 784297.6367 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 706598.4117 698777.4141 0 0 0 0 0 0 660084.7539 1013983.125 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 612909.8187 643225.6671 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 656034.0611 611928.2494 0 0 0 0 0 0 674738.8516 715742.7237 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 693650.7263 558859.331 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 620469.2194 779427.4595 0 0 0 0 C17730 Piperidione;33-Diethyl-24-dioxopiperidine M_[+4] Unique NA 173.1195 32.6 2 173.1284_37.9 6424216.475 5125360.628 3021154.954 2754784.288 1426953.601 490021.2914 1031262.475 671326.6955 3261991.23 1580683 2050193.964 1919635.656 336656.8948 718079.2503 1668745.265 2815470.173 1116705.911 918850.6894 3679957.185 2955465.867 1847834.602 3083878.796 700476.8663 2775724.677 701321.0267 622850.988 4129465.001 1991103.32 2694851.24 3988044.86 2027843.91 1502080.659 2073518.726 1481970.673 151504.7652 0 1591712.992 939995.386 1235630.085 2624421.507 2983665.918 4004149.328 2739231.715 1133672.833 6073439.426 5994609.653 2436611.618 2257590.482 3084866.235 2754804.88 1856831.859 1647910.975 1267684.793 1078981.831 2490147.067 2005986.822 1070858.33 3138952.097 1591165.96 2676778.391 1467079.493 5862885.529 4011569.608 2802285.41 2450035.091 1188849.379 904933.7076 1514636.336 7397621.277 1573550.894 1230526.344 3034150.29 2247783.653 2427859.071 6390020.445 2571267.053 2050110.665 892477.0762 2441195.357 2494796.991 2134019.266 2624154.316 1042445.804 1831836.698 2297357.784 6482757.425 2298171.921 1350947.148 1338486.049 2715070.378 2393222.697 2650874.539 992588.7535 1234559.059 1644508.128 3860611.78 1739324.378 3211586.681 1414965.983 1503198.63 546669.78 666288.8904 2970617.158 2930124.131 3338877.848 1453112.96 1660822.325 0 1666192.935 6384777.292 3155282.905 1492868.289 2326645.387 2048778.971 3223787.858 3189350.528 2495332.546 2774602.017 3402900.572 1745891.449 942325.0734 1095485.983 2001619.787 2617690.287 1950514.779 1045756.294 2037489.337 1845069.472 1718941.18 1638995.909 1578224.773 1721081.075 3557007.335 4373021.931 9703332.091 1578420.921 2188499.485 1964257.115 1710143.134 3201032.171 626623.629 1418705.653 1384865.344 1386266.112 5304597.442 2666827.624 3713953.237 2075575.87 287853.7974 555829.7133 1716504.51 2472354.844 2769179.643 2917095.089 1117838.381 707190.2344 0 0 3098750.796 3378850.582 639115.1193 3586576.274 0 0 0 1626496.715 2992460.888 1181699.251 728250.9929 1873441.09 2711825.678 2950552.907 697760.531 5426759.715 2926290.559 5578533.918 2698715.449 1578776.007 3669883.106 3027501.605 2855508.373 1628443.137 2330570.848 2981280.768 2500285.543 1612502.634 0 5006944.099 1301628.726 3299374.018 1538886.277 C03044;C03046;C14687;C20335;C20657 (RR)-Butane-23-diol;(RR)-23-Butanediol;(RR)-23-Butylene glycol;(SS)-Butane-23-diol;(SS)-23-Butanediol;(SS)-23-Butylene glycol;(2S3S)-Butane-23-diol;2-Ethoxyethanol;13-Butanediol;13-Butylene glycol;meso-23-Butanediol M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple InChIKey=OWBTYPJTUOEWEK-QWWZWVQMSA-N;NA;InChIKey=ZNQVEEAIQZEUHB-UHFFFAOYSA-N;NA;NA 173.1284 37.9 4;4;4;4;4 173.1325_24.3 753428.944 2887419.35 1881395.745 4281508 2104104.6 1838372.094 0 0 0 0 572977.7006 0 859100.6319 0 0 0 0 0 0 0 0 0 0 0 1952044.004 1822841.073 0 0 0 0 0 0 0 0 0 0 0 3695732.884 0 0 0 7407846.819 1571103.555 0 1724909.606 1959013.97 2270135.555 3684891.49 2466152.723 3370116.042 2455869.248 4078312.187 456441.5763 571060.9434 984977.0504 822790.7485 395406.024 0 0 0 0 0 0 0 388849.8781 0 359766.3512 360925.1474 348453.9287 0 0 0 586021.5761 380709.4649 338605.3769 0 350203.7632 441443.5911 330626.8824 811254.5585 0 0 317912.7856 761005.3665 0 0 364248.8252 368292.4507 0 0 354168.8616 422141.2078 456733.0995 660394.4038 3666898.871 6479476.618 4441934.105 4399428.161 2395276.721 4380466.608 439053.0268 376514.9438 0 0 286692.2209 1184715.305 0 0 0 0 0 0 0 341310.5387 321452.6905 1008613.349 522137.0041 0 0 363062.5116 355687.3504 324475.34 0 0 296488.6124 0 289891.1484 0 0 0 589709.812 0 369369.2033 590948.0786 0 0 408111.9143 0 0 307408.3443 361037.4746 479302.31 2257798.878 3179767.904 5540674.079 3627206.6 4606686.641 4007592.257 371153.9725 328759.8481 0 230192.4956 257048.0034 310130.7533 0 222918.6145 0 0 269955.8259 413267.3118 0 229164.0557 0 0 0 0 0 291698.9819 398786.2454 0 0 0 254847.0464 0 667576.2329 0 0 0 0 235965.9083 0 0 0 592504.3636 0 0 704870.3496 1599135.805 4701358.745 4117491.24 2143546.743 - - - - - 173.1325 24.3 4 173.1366_27.1 0 0 0 0 59458445.56 59071491.87 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 56793327.58 57151317.13 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 52753595.07 54971328.01 0 0 0 0 0 0 56824719.61 55226263.09 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50998696.32 51429593.24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 71089195.95 71444769.08 0 0 0 0 0 0 42621191.39 41271855.27 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 39926545.18 38631318.12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 57262089.85 58456128.21 0 0 0 0 0 1047215.097 10298030.01 10140000.99 0 0 0 0 0 0 0 0 0 0 0 0 117847294 119074190.2 182712354.2 156861.2748 0 10369260.36 9707613.764 0 0 0 0 0 0 0 0 0 0 0 0 409867.1659 0 430947.8737 0 13954815.51 13690160.06 0 0 0 438432.5459 C18863 2-(Octylthio)ethanol;2-Hydroxyethyl octyl sulphide M+H-H2O Unique NA 173.1366 27.1 4 173.1542_19.2 0 0 0 0 0 0 1716301.377 154324.5818 196747.1167 0 574231.8602 636823.0181 244442.5504 216445.2277 217695.5728 0 177077.676 1175991.764 0 435920.0188 865570.2193 0 0 958035.2263 0 0 716618.7115 788197.5938 0 0 173184.2449 1307185.718 0 188370.3889 574073.2177 0 0 0 340717.9507 0 578791.3987 61987.52944 289378.093 56108.94329 293563.0059 0 0 0 0 200628.2901 0 157395.8896 0 157084.4806 388173.6253 261221.6351 167076.9696 0 0 0 342225.8624 0 0 0 1198729.79 582348.9889 329277.6603 204805.5823 278900.2258 1060311.13 504321.6363 1850541.058 344301.4774 108894.4833 821185.4924 275817.3205 253200.2898 138999.5879 203447.0101 165202.5008 346708.5493 457277.4818 296386.8032 1557172.995 0 0 395532.9479 296715.587 0 1149122.859 160590.8398 0 428633.8614 134681.7385 120608.6323 180796.1209 0 169583.3509 187081.9392 155071.0712 192421.8823 264411.7865 1262681.005 483206.2204 238803.2361 810573.7392 432505.0117 441041.9749 507108.9257 323082.0631 0 173203.5933 336605.2045 343778.9312 441748.0652 233458.9744 188369.2405 0 0 332504.5183 201662.0568 167541.9149 373016.3612 887828.5509 231244.9745 0 477583.4093 413865.9543 214986.5428 234138.4334 191635.5381 183506.6821 241305.1423 537276.1133 0 2918424.689 201265.2858 406220.781 307611.4152 322332.0671 0 158887.6298 182550.653 156096.0178 142794.7442 162978.4962 198049.8374 155021.9979 180602.4248 146311.0185 457026.413 192356.7828 1039804.081 224829.3554 447876.9103 216067.7452 268662.8602 0 617444.5571 262946.8419 996697.6668 225442.7345 0 0 0 517142.5464 552806.2398 0 247329.3298 321822.1069 414181.7295 428160.7973 184018.7555 0 300989.6273 543687.4476 0 1381462.612 1525718.202 336208.7107 302326.5005 305417.4664 0 284343.4532 0 0 290831.383 205126.5226 189634.0657 197009.0019 163147.2654 C01571;C02904;C12289;C12292 Decanoic acid;Decanoate;Decylic acid;n-Capric acid;p-Menthane-38-diol;(-)-38-p-Menthanediol;Isoamyl isovalerate;Ethyl octanoate;Ethyl caprylate M+H;M+H;M+H;M+H Multiple InChIKey=GHVNFZFCNZKVNT-UHFFFAOYSA-N;NA;InChIKey=XINCECQTMHSORG-UHFFFAOYSA-N;InChIKey=YYZUSRORWSJGET-UHFFFAOYSA-N 173.1542 19.2 3;3;3;3 173.2013_10.3 0 0 0 0 0 0 0 0 0 0 0 0 0 51991.15009 100842.4015 0 0 0 0 127099.8682 0 158733.6292 51746.86143 75611.01204 0 0 0 0 0 95092.87039 305114.3728 120879.5792 93708.13601 77749.67175 0 0 193194.5293 420129.6193 571471.9497 310541.8577 745713.2638 444465.1757 390671.1289 167603.1866 228809.4827 176661.9543 210795.6242 225867.6511 261379.5756 172123.6055 179376.3433 179034.2997 193591.5183 253999.6218 212964.1541 208875.8393 217430.4625 227394.8207 255550.8707 262282.231 191425.5884 1210549.543 223984.9824 251742.6742 267566.6595 189863.5337 252735.141 230934.1202 184591.7813 185256.9584 195697.601 178523.3123 175895.6443 166410.6874 151510.594 163425.3905 177822.1852 178550.3267 166556.5651 158635.1174 185857.0933 167696.1563 187958.1887 188767.1655 180776.7273 232016.9812 245678.1536 204071.2278 165323.8781 162503.3689 161955.3926 171152.5424 147566.7022 158699.2246 144233.7511 141003.8701 157055.6074 68874.60835 77475.26992 97674.95956 101489.3221 107467.3103 227302.6631 217511.11 172945.6045 141168.8222 207325.119 392305.3483 295671.6411 222284.6467 276169.8952 208278.7096 354797.4504 220460.0222 165633.1478 195952.6235 216142.7413 232049.4785 220634.7076 249973.8714 201976.0778 210542.4404 165994.8821 226919.7911 970703.7274 267613.902 188839.5793 317013.5656 97773.07052 137337.3102 112606.5695 119272.5309 159536.3097 117316.2942 724526.1916 135408.1936 116109.4497 119731.9773 151426.6017 164599.7922 276327.8299 125578.7521 75869.60038 65434.34372 61928.27296 162514.4094 137916.7944 145144.4081 142233.4309 123434.0421 101277.5857 311362.4405 223308.9392 278700.0803 309809.6662 251846.3868 294872.2814 470574.9552 262554.4549 138967.4796 344982.4713 643986.4327 0 0 624331.879 362532.807 214773.9009 140094.0952 123566.9201 142568.4733 161925.0006 149982.1163 81040.2671 89758.01266 93618.1184 118807.0405 134219.9387 82391.82613 182868.4707 80838.10272 112021.7206 305265.2388 304232.587 316568.4105 46319.72172 117202.5387 0 0 0 4060.248412 30323.10945 - - - - - 173.2013 10.3 4 173.9162_159.6 872908.1419 0 0 199333.6804 0 638756.343 1009084.552 1492498.525 1084260.871 1227241.743 1379803.375 513688.6861 677215.6607 681380.8983 1199430.443 1314176.123 1472634.216 1132264.501 2004762.137 1151356.296 1541193.853 1545654.627 1128788.187 1586875.187 1146363.081 1188204.822 1434189.16 1722796.865 2587883.912 2054261.276 2583496.032 1645507.819 1636514.963 0 2570813.331 2436611.388 2614623.993 2359305.308 2129062.826 2200459.768 1582484.138 2186459.436 2850638.541 3103712.578 2005804.437 2424144.199 939189.4561 1823091.777 2208709.427 926179.1867 710633.7901 885343.5742 1305399.401 1127509.791 915846.796 1437755.247 1150829.427 1139171.313 1077044.363 1005262.371 1324055.997 1293779.126 1870088.927 4376565.327 861423.2886 884389.0808 1170045.424 963532.9437 2017725.87 0 1061900.303 973191.2235 1284933.7 1188061.486 0 1567800.536 1215018.084 1594776.223 0 1788148.909 1146869.984 1018698.229 3183156.135 0 3311662.304 1979747.431 2050966.272 0 1777208.541 1677421.372 2029133.77 3200189.069 1748839.975 2186791.53 657158.981 1040223.759 996634.0919 279926.8229 1204968.955 251992.9967 1086216.626 226477.2512 1374990.614 268194.2624 631392.9212 2066509.798 3318924.355 1917177.335 1000151.801 1268040.616 1591202.33 1428334.135 1456824.263 2273069.501 4572167.007 2324458.836 2477752.696 1903765.483 2097481.729 2187567.18 1097669.796 1620229.844 2229257.213 2485546.805 1238503.315 1757845.87 2389822.061 933447.438 1967796.562 2249836.017 2440428.418 1775017.097 2309334.822 2286527.092 1315318.159 2541656.018 2581231.238 2314276.415 2665677.084 1734104.459 1327824.393 1574354.527 274999.8049 1113070.099 428999.1198 208938.5695 88418.74006 292444.3516 1685107.75 2019675.39 1939839.506 1281937.181 789450.7679 575806.4163 1037116.751 2065811.651 2335978.145 1922494.937 2537082.056 2139159.106 2759241.855 1338185.046 1555257.852 989051.7161 1401956.822 1894289.428 3043566.792 2376201.554 2920247.879 1624347.458 2051770.016 2154708.757 1953675.308 2175688.119 1775802.552 1549339.696 1947205.316 2202658.626 2023163.7 2638868.635 2090940.011 1699162.518 1644577.232 2297504.447 3092025.184 1100420.287 1386100.316 450197.7 335388.0464 453308.4382 1052710.852 - - - - - 173.9162 159.6 4 173.9294_142.4 0 504027.1254 357729.9501 352493.4283 186385.4986 1112658.082 0 337149.7068 0 0 0 185535.1938 362769.6462 225592.5002 1005478.403 0 0 248409.5188 0 1454920.312 195432.9674 222863.0088 672629.6302 180683.1991 273139.0351 222809.5661 839424.7846 245105.1918 1103039.254 0 0 235555.4479 0 268046.4756 137641.4982 0 379872.634 0 0 1545794.011 949824.9336 538232.5217 502807.3559 0 275379.8656 307216.9798 202733.3358 150795.6595 457300.1911 60534.92577 201499.8906 0 373399.6727 529168.9846 1532508.938 605845.0178 1198136.745 0 393696.558 741663.449 667993.1884 0 0 0 967245.4578 550041.8604 479084.0206 236103.9978 629736.4305 520655.6303 364441.6181 1012003.82 574083.482 83023.85735 129113.813 516171.2465 0 355592.2882 1117667.654 383474.6064 264992.8749 219139.7431 315121.8302 1157783.902 242977.5912 0 394347.539 460079.752 472308.439 632787.562 415660.7843 462842.5463 218493.5488 506139.3924 368832.0928 244421.3285 297762.1092 406980.4707 228577.7594 487645.5851 291209.8672 337648.6591 300544.5481 285605.653 830446.1482 385584.6832 1335800.773 529299.0996 403053.2321 1435746.693 281216.1266 279626.8154 0 749667.5116 1431261.303 229184.4727 173575.2917 151560.4927 324413.8589 775897.4541 231818.1885 220896.0883 444458.5744 475663.3135 596867.8478 516017.9444 711162.0316 0 356925.3649 384158.0872 270924.0749 629574.8644 422926.8756 1143709.488 715250.724 311774.4196 517040.2752 621910.2217 450636.7066 346917.7494 360211.8336 204661.7784 70749.69143 228204.3974 454835.1372 435225.8044 416073.816 364318.9736 319667.7229 336518.6658 737698.0865 433024.3879 284401.95 306532.0296 388627.9574 580750.4048 473251.2512 720958.1485 521314.3144 344504.309 396393.5068 318707.8363 1463507.171 0 0 306245.1174 333414.6015 299923.9481 330144.5687 488779.4762 525245.8258 217799.7602 412949.8738 331173.4292 443804.192 489194.7565 334998.6059 409146.9699 384302.72 358491.6382 740400.7612 618560.5477 503732.4398 368192.5279 272866.0676 281815.1898 295152.7754 373512.8573 401773.4699 415529.4492 305623.6339 - - - - - 173.9294 142.4 4 173.9566_146.8 1253456.407 1575312.904 2035793.137 557157.3895 1513785.36 1101117.808 531020.248 2536134.367 2085899.899 1742588.345 917133.674 1064175.036 1206226.239 1868748.503 1526113.716 1613892.307 2979883.259 2194060.777 2245249.635 2039985.298 1820653.392 2167049.367 952537.7322 1630398.503 1479004.78 1253829.761 1516922.07 1124102.252 2221158.782 1509239.828 1858334.213 2074336.237 1439049.195 951025.6634 2609637.896 855606.4626 1385084.659 2398757.589 1695404.804 1944589.411 2730720.301 3829121.706 1317593.768 1962218.001 1224660.822 1031473.718 926820.9059 1135300.887 599096.982 955072.6852 555343.388 587904.4411 2036521.272 1443102.639 1860136.233 1235445.707 1909458.063 1247997.323 1712150.078 1317653.287 2963427.785 1537663.11 1702645.567 2409143.675 1951799.633 2083959.467 1399060.59 1519895.691 2451189.141 2419424.4 1255401.642 3314410.477 1202017.854 1103737.39 2020373.086 1551316.202 2097987.078 1131073.297 2059330.682 905917.5911 2332663.431 1978776.874 1101223.047 2112361.182 3927940.739 2722224.671 2083228.83 1318161.137 1290139.603 1598319.3 1745978.21 2536708.224 1203376.369 1460146.216 542658.723 399657.6594 946771.8431 246676.052 436357.5211 731538.686 1589511.978 1052631.501 1188496.545 2714149.412 1529715.495 1235559.172 3260578.151 2474003.375 3491234.187 1644320.196 944633.0736 1203406.484 1493242.326 1257093.442 1493634.477 2636676.805 2568902.37 1731915.835 2327593.166 633063.6494 1064372.201 1187029.128 2500966.782 2325504.984 1482822.88 3209497.248 1475759.722 2050973.618 1721969.289 1866904.926 1704028.777 1197506.834 2663170.039 2398767.838 1952674.385 1372512.428 2112243.991 1322041.386 2856181.219 2684131.924 1043164.327 1620665.718 327536.2907 282552.3061 365798.1624 307811.939 222675.419 113386.9245 1240134.963 1918687.847 2371378.12 2823118.293 1843338.852 3835265.498 2369984.944 1279378.08 1220980.564 3109512.823 1744217.009 1261968.992 2490153.081 2536846.677 1155170.358 1626481.013 1298663.283 2258914.597 1886973.691 1846804.558 2915090.3 1998682.698 1575166.891 900293.1526 1167438.192 2149892.28 1635844.564 1040770.923 1081151.004 1581358.321 2015778.062 2075227.623 1933806.397 1264796.038 1138806.463 1450004.916 3339716.911 1137457.719 1927526.933 699262.2854 314996.2399 694377.2431 1374770.116 - - - - - 173.9566 146.8 4 173.9567_278.2 1212773.694 846845.857 704763.8492 224297.6803 1400202.652 737991.5251 880163.3017 604002.3952 686593.3378 371066.3902 639226.5879 1100457.74 859358.5306 630094.4076 447268.1429 579447.9744 1226870.283 631899.6256 703543.3289 581289.4359 665082.8971 587432.6016 874878.4607 726290.8515 228935.6576 478883.5798 626690.632 410551.483 777897.1394 348077.4037 502639.2019 1479001.221 1071105.007 555282.3919 445284.8273 435644.7569 449485.7215 529208.3813 379293.9213 789331.8667 293484.5014 632991.2532 502151.2338 738454.5308 845147.6896 588580.3948 239175.7872 682304.3549 410341.4623 830252.9672 753426.3176 318785.9131 1234717.147 453534.0858 468394.3265 637198.9738 1111814.3 631125.2105 492406.7038 528633.6158 481961.0024 583584.5996 1053935.821 544581.9595 623287.0515 1122586.61 635071.5813 707432.2154 381042.9859 396411.3334 414112.9787 1027729.931 669751.5408 427407.407 861768.9073 613862.889 558434.8616 553634.2499 636761.425 608344.715 762513.6651 1117650.207 937959.203 730995.5061 828690.483 1564171.438 672960.8238 374284.0548 672735.8368 673589.6338 274109.7825 693668.9532 743178.09 730393.3218 342989.1078 404531.7246 588816.5474 410387.589 304738.4712 289923.0153 328386.4789 512089.2653 1015697.513 693748.1614 467855.7874 1192233.126 252181.7652 1378463.477 1061567.422 515959.3923 954234.2384 389629.5351 920554.3866 880310.8551 684812.6456 829107.3378 558996.1427 555361.9901 714387.4953 654800.2906 441740.6745 513261.0761 437687.7039 563945.3764 501363.4219 1273949.528 537818.9044 804014.5364 869543.9726 629144.3018 596910.343 452221.0165 1492730.791 624881.0063 1061185.246 720208.0754 810023.8228 813379.1299 367000.1747 425432.4238 681369.0314 423473.543 417074.3859 430690.5495 342639.4803 309421.0447 293825.0654 304382.2573 520581.9308 558157.9749 610372.0113 809763.8769 600858.2519 1018366.389 1435495.322 547562.3222 1045511.018 1233407.455 994956.8275 823372.3656 491937.1201 835554.6845 565267.6193 744426.5821 317301.985 614905.4023 734155.6636 602974.6382 807675.3487 676494.7391 613349.9207 494818.9813 501612.2072 536858.5632 762795.9006 561529.2245 739180.9377 649904.7773 1564102.797 766381.2836 644702.7912 457094.0833 570492.0582 627621.5994 945808.8486 418266.0864 495665.12 454727.8053 491678.4968 786225.4199 278360.4767 - - - - - 173.9567 278.2 4 173.9597_99.7 2743823.572 2848622.57 2892849.477 0 2787062.091 1260854.819 2579790.138 5777029.938 3082065.744 3450433.631 3078842.479 1582098.854 1153877.846 3235449.485 1940250.569 4887090.242 6852532.888 5634165.896 3766520.067 2504273.393 1004369.063 2437799.266 850713.8611 0 1766425.995 0 2679910.326 2997549.291 2179953.848 2131047.031 1500211.973 1840118.435 1898323.299 3790662.325 3377812.26 1299351.496 788293.4147 1956775.89 3351001.762 2432764.272 4783328.359 2621093.064 2745908.178 686252.7229 374804.5437 0 932543.0547 0 234460.0425 0 1458554.697 764779.6732 1779911.877 1352932.922 2652856.135 1684636.272 3597779.926 2494365.424 2552613.643 1258887.486 1295258.275 3875753.189 3154088.754 10262339.4 2471553.22 2105360.068 2895393.155 1308807.686 2157886.151 2421074.737 1354088.902 4471537.878 718659.0523 712938.0488 2437487.028 2087210.974 1364760.256 767783.7947 1106348.951 1650641.438 1918489.963 1775767.746 991166.3836 1282204.737 1245752.737 1333529.534 1557967.978 991269.6811 1117075.578 1245340.679 1567918.288 1459491.963 1253958.996 1351234.177 1098210.651 0 1415675.034 0 1956494.929 1136713.213 814483.3704 434902.4742 3227356.278 2555078.323 2294225.072 1702424.148 1838055.003 5674627.905 2846893.4 1539720.731 1012773.471 465596.5297 1874223.307 4077067.516 603201.2391 5198438.607 2450019.298 2100293.184 1912570.294 1284107.393 275574.9792 346932.1045 7020852.249 1459321.811 1325194.174 2202525.875 2041001.713 2254762.049 3879861.981 1625786.086 1450668.886 1687349.245 1781937.433 1741548.876 1992529.207 0 557762.427 1513701.828 3441092.732 5216098.204 0 1333613.327 0 0 0 1415818.938 0 258477.2905 589949.839 2018290.958 5716519.512 3098501.283 694590.621 5189315.761 3388310.373 1784387.778 1569244.249 2608479.791 2069582.215 2225045.62 2240670.698 1971982.432 2447408.601 0 3232519.234 2784755.839 739048.196 2507269.661 751827.9488 2451774.66 1195725.265 1104943.026 627440.2794 2937549.269 1331818.553 2682310.5 810892.6403 1030193.049 1638693.382 2084169.159 1418200.284 271738.4021 1727805.297 1439382.248 1579058.26 0 617008.9745 0 710524.19 1603683.601 749967.0668 - - - - - 173.9597 99.7 4 173.9732_110.2 146600.2085 135512.7724 0 0 1113533.786 0 187379.4296 331201.1678 0 0 0 0 227931.4137 0 0 0 0 91022.2344 0 151542.9903 328043.4392 0 278963.8124 157087.7086 34602.08266 68849.61292 336374.1043 0 0 0 0 0 0 334220.2701 133676.4533 0 185026.3671 0 219830.3197 227664.0808 233068.5891 74456.35049 0 0 0 0 0 0 0 0 0 0 484875.7966 503535.3061 385495.8134 325473.8025 254629.4526 298039.7336 119223.5525 186258.3262 545537.7386 340275.1893 0 112116.3448 237686.7238 400303.3789 390550.8282 332949.9636 221888.8098 290015.4383 247327.1762 509235.548 338213.287 265557.7112 190024.652 0 200962.6199 408801.6645 234051.9149 48221.64712 109255.6319 233558.5059 0 0 612495.7205 0 135148.5701 165334.343 200034.9404 0 382832.8172 676207.2655 0 0 0 0 165242.9873 184190.9994 0 0 246988.4686 307165.6468 101023.5159 219794.5568 144070.7724 405191.5817 391346.0241 0 404676.3778 0 100538.9616 137281.1731 0 164647.7926 647318.9295 513561.0011 620841.6327 247336.8029 0 540635.2338 287210.3742 291562.1201 176713.002 415998.2146 0 0 368823.2456 0 0 0 0 25870.88303 0 208059.6811 0 420893.868 222904.2673 12778.42802 337686.005 0 629500.1233 0 175459.5338 93181.6163 0 0 0 0 351638.3405 390383.4491 21822.65788 435046.2848 339131.1677 441836.672 401159.6545 397820.4374 92644.12918 0 126152.2 0 34007.24782 0 0 0 0 13655.46255 69568.869 439106.0206 386569.8666 0 0 0 339370.8622 18259.53457 0 30434.07744 976447.9799 168601.4498 613149.3441 112554.5608 21316.7159 425570.8168 160298.9778 126209.2531 27589.31998 51202.81631 631932.3504 157615.3324 26294.3238 17253.75062 259996.8185 - - - - - 173.9732 110.2 4 173.9817_200.8 3922076.667 1866255.23 2255391.6 690665.9927 1831526.076 838164.9954 2248712.883 1820785.67 842869.7671 1652665.653 4525616.833 5582683.169 7280627.327 3156093.379 3726442.557 2354767.258 2492126.595 913968.8647 4598362.307 5688100.047 2055634.346 2778196.708 5392877.389 4552588.113 3668672.372 2216896.864 2901247.365 1990855.521 2627455.824 2029959.525 1558520.526 2169811.509 2958333.594 5749943.095 4223085.9 2076927.261 3147825.037 3590871.915 2784366.722 2546340.856 2234402.143 2153601.807 1200069.559 1513892.826 2352226.387 1554923.434 856239.846 0 0 0 643100.9202 0 864825.9972 1884403.603 2815126.942 2611986.996 2721356.039 1729201.559 4038527.262 4437819.972 3889967.365 1946105.429 5096882.642 3395862.505 2745119.03 3692194.974 4313231.514 4296854.347 4633256.11 4276670.002 4055315.353 2670130.92 4573311.825 3470513.379 3823041.043 1983874.484 2203622.949 1261428.29 2332470.83 2784898.885 2021602.048 3067174.673 2954607.037 3129673.119 2349156.688 3423103.902 2726618.872 2245553.676 5633495.447 1592758.575 3997525.26 5325267.458 2074281.163 1798529.356 297089.2716 0 596143.6901 0 0 0 3191766.068 3533066.585 2070572.901 4115928.871 2354533.056 4166705.774 2997365.424 1013782.354 4023289.11 1224343.642 2385925.302 1465775.289 1937358.909 1715549.426 571568.4954 1978570.107 2361384.391 3264497.536 4058601.451 3004189.826 3676418.189 6489391.981 4027391.796 2571985.205 3638847.254 1502404.24 4917485.41 1927220.248 1550310.768 782863.2929 2413180.932 4445580.684 3480590.052 5651279.247 4185362.17 3749446.628 3268372.509 6664076.017 1552703.331 4047200.049 1552613.085 2117632.587 0 376410.9061 0 462965.3283 254077.3502 508755.1635 1492647.754 4801343.833 3333280.944 5504560.381 4225622.361 3132637.094 4124669.949 1540333.36 2600005.408 2144525.138 2906715.676 5181607.078 3333445.549 4063392.613 1105548.712 1878803.036 2963036.112 5599177.934 5041223.312 4894045.368 6854839.146 2249431.821 2395227.683 4353094.564 1519168.296 1646902.217 2357266.9 2764196.919 3659511.726 2328986.322 4082306.075 5882311.805 1405690.15 1904130.097 1648242.68 2317987.027 771185.9139 1036299.09 1184342.429 1058842.112 856483.5943 1227819.544 1778900.123 - - - - - 173.9817 200.8 4 173.9817_292.2 3739457.85 1429543.568 966472.8744 0 2737281.258 4950235.198 4197240.791 3380968.664 3602274.058 3464535.396 3375566.273 3765187.89 5576260.493 4484368.131 2908724.986 2334942.217 2513756.948 2855492.899 2380392.191 3564174.063 4016171.062 3447882.736 5054666.835 4363186.099 3975827.15 3742091.285 3254441.915 3970980.482 2567721.193 2418660.665 1767530.091 3839809.07 4578053.799 2721444.284 4848578.766 4259686.633 4363217.067 2298147.432 2901053.677 4370828.856 4229640.646 1224129.413 2349094.122 1855269.009 2088398.295 4751864.181 95802.09472 0 377762.5728 731757.2815 898723.4707 875094.3281 3946536.575 5292149.215 2138777.302 3567925.261 2895156.971 3829455.339 4661758.459 2140959.181 3474090.769 4663864.981 3374246.907 3361654.395 4223801.772 4847240.306 4714085.715 3297294.029 3577278.076 3399112.623 5027359.812 3330475.423 4665958.884 4641662.384 4502978.962 4532597.321 2330163.017 2700375.584 2182879.31 2630761.182 2329948.159 2015793.599 1773707.661 2941448.219 2908592.442 4323469.682 4037706.195 4379828.771 3531768.8 3097301.718 4785112.293 3303874.368 4454383.509 2926504.534 552716.9737 672250.3272 940117.8451 1062531.634 413165.0428 446314.2069 2908405.926 1922435.656 5016444.549 4021061.939 4896527.348 4918946.967 4511589.959 1522161.107 2425950.444 2689857.491 1304569.027 3095108.151 2724646.818 2273783.074 2561073.744 2470393.372 2262008.872 4734608.691 3738859.321 2743818.093 4941069.006 3950017.637 5027816.88 4880203.588 3194477.077 4462894.704 4580518.18 3479494.88 4198858.335 2879719.063 2857063.049 4377864.517 1132620.97 4799932.238 2636324.485 3724948.179 4764480.657 3546988.045 3381385.452 3650921.477 2452396.771 2903150.313 1071356.81 899923.4333 476381.5468 1064861.155 880484.9269 730730.2939 3858381.504 3742129.712 4638160.677 3980879.861 4990974.808 3701330.68 5008189.574 3302800.081 2822582.861 3029962.305 2677145.558 2178263.003 3170052.829 3686878.423 2674187.996 2621013.167 3312557.98 4974728.957 5145134.956 4858007.094 4913027.83 2819235.193 2387823.906 2712090.747 3491307.18 4677971.363 3441407.154 3821772.383 4207249.728 3019814.673 3338675.323 3638402.063 2720026.653 3662813.25 2725972.043 2330227.867 2987571.833 2107153.729 3570821.311 956957.7946 1001227.43 1288213.3 393091.4624 - - - - - 173.9817 292.2 4 173.9849_11.8 1162318.26 947322.881 964305.6988 874242.1164 814063.4348 761875.6642 698961.5879 696757 710883.6491 526737.9804 662558.5746 603314.2787 580313.2701 615397.2183 563943.3116 612639.4667 588902.0588 558366.2688 617252.1607 541983.1726 550903.6292 627119.6796 554258.3367 509612.7229 566771.8221 537193.2358 609325.3245 501784.0733 515208.2045 592306.3206 506758.8591 494699.8899 554290.1436 519043.7035 543208.4303 507865.1865 489797.0154 612002.176 568267.669 543581.1244 544032.6442 589455.453 616673.4131 605313.2741 620587.0465 527814.8058 482529.1355 496711.3315 484653.2842 400455.6048 507056.1161 515996.3458 490943.2081 486346.4817 604636.2409 553419.6098 536305.651 656961.8612 499164.758 526183.5622 453151.04 670910.0769 864242.2019 543741.1166 557419.2581 518546.3379 609759.4524 531618.2927 538209.378 612106.7751 561968.619 630122.0438 502080.4661 515550.9283 588592.5592 609006.1595 634784.3531 602784.4337 508609.1565 689838.4969 633568.3361 767630.3364 719070.2698 566551.6822 589996.6717 771857.7033 650479.1699 654281.1586 573411.9308 628851.3744 596642.4094 759702.0879 604506.4413 859676.9007 636255.8703 561775.5137 672742.3002 378665.0143 389135.9651 471190.5531 447421.6764 474130.5438 648201.3093 499849.1401 504367.7952 556039.3177 673625.1162 847283.3347 706852.9389 544225.6131 715868.9104 656773.9113 624719.3189 696037.8036 560248.9577 545742.6325 511373.5876 580849.0459 485260.6216 649734.1351 559935.2006 514408.0216 530477.9951 624892.7941 552760.6749 557904.8683 565482.0622 603125.7983 626918.7797 642970.971 603411.8941 560964.5925 731424.3856 529428.4501 789396.735 698175.6195 509990.9227 528758.6538 922514.299 810921.4977 700691.6035 813408.6351 718779.6593 695710.2159 554389.9197 364903.5973 473580.1328 398426.8283 446261.7168 465256.2296 567849.1493 612325.0846 458052.6813 548360.5486 491358.4292 681432.7801 713860.5718 635759.2095 608007.5164 509502.0128 672478.3869 776748.2495 637663.7706 687769.7742 547994.4168 569655.7374 529491.4582 534374.4825 585872.3782 491355.8954 697958.5425 682207.2734 441751.1587 667283.7072 691336.92 703792.5805 650636.7454 619060.7274 956918.8828 675758.7928 642597.0483 660583.9596 696177.2923 804074.2668 745322.9917 746156.6067 620643.0756 613817.4835 513695.0033 567128.2878 627135.8975 C06609;C06610;C18627 trans-13-Dichloropropene;trans-3-Chloroallyl chloride;cis-13-Dichloropropene;13-Dichloropropene;D-D 92 M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple InChIKey=UOORRWUZONOOLO-OWOJBTEDSA-N;NA;NA 173.9849 11.8 4;4;4 173.9997_194.1 0 0 0 0 957020.4499 903753.8432 0 0 0 382753.1137 353008.6185 0 0 414508.1337 0 619524.4269 0 0 0 0 301098.5136 756638.8081 328753.0219 0 615471.492 704671.2093 0 347231.7489 493329.0939 294465.1373 320708.0352 124481.1351 296600.5667 0 375061.6259 327425.7692 163693.1486 0 0 317612.786 468097.4839 628108.5747 578845.9454 564159.4228 506945.8304 561873.7312 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307385.2495 0 0 0 0 0 0 366457.3838 290298.6353 0 0 0 0 0 452953.6864 0 285073.3329 563505.2915 656173.841 0 214438.8124 0 0 0 0 0 0 291107.0292 0 314899.8494 427278.616 0 0 528767.6765 746121.7099 455771.3883 240871.8522 285892.9729 673303.9579 271830.124 293645.7936 176403.0415 598433.29 457922.3241 437611.7094 0 0 443658.4344 189616.9685 324720.3389 498275.4992 333021.2706 0 418879.9145 754381.3833 392828.6369 212500.1044 535578.8064 0 807733.1917 393547.2824 259370.5998 443416.6354 667126.7065 556842.8642 624756.8728 0 0 0 0 0 0 0 0 0 824483.8592 0 0 0 631159.2926 442405.3388 591554.7124 0 467246.719 592771.2741 172201.4236 0 0 0 0 329978.9167 625100.6479 0 0 0 409304.2102 268248.6454 364102.5587 435437.355 293970.2698 527559.2299 185395.4711 578591.6982 680704.4686 416723.9048 316602.9027 592245.1 481761.3795 458078.1245 112719.1037 323598.9952 276900.1888 0 0 0 547916.2958 - - - - - 173.9997 194.1 4 174.0138_65.8 0 406873.9227 889292.1416 22588997.68 3204350.369 2403467.707 0 0 171071.1853 0 0 14725947.94 1438172.441 237251.7882 0 198685.1404 120711.9775 122628.8523 439255.2623 0 0 0 829857.3439 0 2100412.539 1865739.224 359824.1401 515992.2416 0 610272.6689 0 23239.24626 144988.1489 303356.8855 2262012.825 161914.7342 386930.4522 141840.8849 0 39140.62448 91440.93921 218260.2142 265840.6427 317209.781 1734657.222 4414355.742 21804351.96 25324139.66 18839585.18 1100508.064 763101.9331 0 7009402.026 5688463.967 0 5876393.861 0 0 1105721.163 105094.6099 0 0 2220135.481 0 0 15650113.42 0 0 0 0 0 0 6153139.561 5231745.339 0 0 0 0 3177943.644 0 0 1929662.916 807540.56 1047862.914 0 11878803.82 0 0 72119.28272 0 0 0 12431046.18 14793523.02 0 0 1138843.214 0 0 0 7849022.288 7591072.512 0 0 1780804.872 0 0 0 8733961.287 0 998425.7089 0 0 0 0 0 0 0 0 7622754.844 5911112.025 10632532.49 5530733.811 0 284034.0269 3308850.763 5628072.095 0 5531490.46 2302690.551 0 0 1780874.379 0 1032707.232 0 0 6086224.236 3901435.301 0 19432688.44 17819420.41 0 0 0 0 0 0 9500329.691 12713181.68 5448961.539 1124645.514 0 0 0 0 0 0 9726081.805 0 0 0 0 0 0 0 8899418.615 8835050.688 10236803.76 0 0 7077806.684 0 0 1793418.326 0 0 0 12837728.17 4380811.306 3060715.671 2974038.919 0 0 0 14829715.82 13940317.52 0 0 0 0 - - - - - 174.0138 65.8 4 174.0196_83 2361439.669 1439288.986 1416121.674 1277500.804 480054.4412 751525.1077 0 0 0 542774.1083 0 0 0 0 0 0 0 0 0 0 0 0 0 0 783198.4842 623880.7332 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 651702.7614 706906.2523 1379105.336 1482956.419 1363380.588 862986.3786 881017.9571 761216.6665 220301.3367 211552.2333 2027331.578 0 267293.4823 0 0 0 0 0 0 0 0 271393.3414 0 0 338748.4625 1373827.795 0 438397.4162 259879.656 232549.5888 0 0 0 0 148552.7762 0 527574.3813 0 0 2942714.323 0 0 242388.6347 0 0 0 0 561323.7972 640250.7039 544491.1759 802367.1801 873399.6511 788378.387 680718.4582 764198.8071 719025.611 191017.349 184480.4803 0 0 0 257164.8238 0 670745.0359 322519.3836 0 1275052.733 0 227390.9548 0 0 0 317035.3788 0 228518.872 0 191276.5916 178509.7776 0 0 62704.45731 0 0 0 0 0 0 0 0 409636.1924 0 0 0 0 1131936.172 0 512195.2411 503804.8233 669250.3294 638203.7347 715711.2617 521577.1291 660962.3324 675670.5383 244556.7218 252435.1022 0 0 0 0 0 0 365449.7941 0 0 327771.9997 465281.1797 408714.262 0 0 0 681197.2387 230582.4125 242773.353 235625.1998 0 0 0 0 0 0 0 0 0 0 0 0 744760.3701 0 0 1411250.088 454496.3394 451520.6179 654245.1142 681283.9302 603659.2246 1696194.859 C17938 56-Indolequinone-2-carboxylic acid M+H-H2O Unique NA 174.0196 83 4 174.0338_193.3 0 0 0 0 1697837.824 2113409.084 0 374613.121 1284496.504 1058949.123 915168.7308 234994.8517 807854.1724 442414.352 0 764658.1786 371816.8926 0 0 476685.7981 0 1505991.84 833633.1795 871641.3056 1089456.369 1702097.034 769176.5172 0 0 748344.3679 416920.7965 550873.1095 0 0 631929.3758 0 698956.1273 811573.9305 330444.199 0 340707.9758 854363.455 399748.922 680941.9144 929916.8314 1752275.309 0 0 0 0 168454.8964 0 0 0 0 0 244504.6197 0 0 0 265699.9858 0 896888.6101 398649.7655 602051.554 0 1115842.027 0 0 173258.6547 0 500337.7644 0 962636.4663 527004.3368 645712.7053 0 0 996703.6635 0 0 257556.5416 0 685130.3811 0 0 511576.1041 626982.3613 0 318628.7042 0 0 358556.86 640166.7946 0 0 0 0 0 1148205.493 0 0 0 0 0 598390.0611 0 0 601383.842 1539220.837 463608.7659 0 556559.3363 373194.2291 0 462953.7853 0 629884.4575 0 575541.9012 0 414679.8795 0 487144.0506 0 589892.3376 0 3756310.512 466146.5916 0 623076.8258 499629.1139 484413.8075 0 1142736.718 0 0 0 392400.7955 479621.2939 567687.2862 550016.9225 0 0 0 0 0 0 0 0 935102.3053 0 0 0 812981.0998 219056.2774 627298.2671 750272.333 436699.4519 672646.176 787015.5241 989455.1389 448655.9026 0 0 707161.3334 0 0 731449.6978 827987.5145 324273.5817 574821.9414 1027084.81 785642.2334 687714.1817 644488.0688 475613.12 0 468444.3597 135048.5951 1137672.095 980776.1892 292066.0691 2363660.814 208906.4059 482051.3951 561303.6617 0 0 0 0 - - - - - 174.0338 193.3 4 174.0502_65.4 1905390.988 2102959.329 1519602.995 1589438.647 0 0 0 0 0 0 0 817031.6217 0 0 0 0 0 0 0 0 0 0 0 3820279.286 0 0 0 824867.8722 0 0 2150300.146 7833700.042 0 2728332.949 0 0 0 1841593.499 0 0 0 3724303.029 0 0 0 0 1645253.993 1921888.734 2644456.198 2174959.325 2066746.601 1749250.795 0 0 0 0 0 0 0 3888599.402 0 0 0 0 0 0 0 0 0 9253641.083 0 0 0 0 0 0 0 0 0 0 6489138.089 0 0 0 0 0 0 0 0 0 0 0 0 0 2845134.293 2669883.723 2259372.913 1602273.59 1038058.151 998622.7634 0 0 0 0 6995972.601 0 0 0 0 0 0 0 0 4998143.061 0 0 0 0 0 0 0 0 4711616.465 0 0 0 0 0 4497014.184 8229359.005 0 0 0 0 0 0 0 0 0 0 0 0 781008.5999 816853.3616 1528876.608 1989333.871 1870480.722 1807853.419 0 0 0 0 5894902.212 0 0 0 0 1923362.697 2757664.034 943036.8398 0 0 0 0 0 0 0 0 0 0 473731.0337 0 0 0 0 0 0 0 0 0 2808406.28 0 0 0 0 0 0 1648388.291 1569562.944 2223086.972 2524312.313 C19194 Azaserine M+H Unique NA 174.0502 65.4 3 174.055_26.1 3458439.517 5745175.165 4103025.286 4645065.644 0 0 897233.9068 1885626.434 4021240.92 763735.4312 621957.0047 0 3902714.346 925431.4978 1356045.408 119911.6088 0 562068.5161 1085495.159 1701037.285 952789.5073 0 566961.6154 2701146.019 0 0 1222476.354 1465862.095 1953836.926 0 0 2757207.427 2195860.809 5954540.94 6825602.599 0 1587677.593 3023907.658 1383174.922 1794931.035 1368146.558 2548418.772 2231187.933 3363930.565 0 0 3994815.714 0 4144493.56 5951173.398 3425276.599 4410290.516 0 0 1638673.312 2548998.828 2045140.627 3655081.154 0 2801610.318 0 853393.2136 0 2541539.466 1705469.819 0 2647819.374 1586410.849 2303107.25 2047288.11 1163169.519 2143740.766 0 0 2295125.628 2841442.506 2343080.702 3487969.56 0 2568684.16 3099628.617 6175132.309 0 2038538.05 4092393.164 0 1090727.991 3096735.704 1605580.823 2349136.17 2428019.225 1608596.134 0 0 0 2549160.337 5820160.4 3195265.416 3716638.606 2615404.58 235969.3213 735926.5312 3047704.91 3130915.062 4436851.519 1397787.803 1872614.79 1965997.719 2290794.159 4122578.096 1255541.655 996159.7255 1296712.589 2799400.17 240818.6337 257310.6551 2032080.163 3099077.882 2706594.704 1585641.554 180509.9202 207349.0922 2469918.64 5141876.031 0 0 1679147.201 2389825.114 4114529.45 229194.4368 1192758.571 3728913.12 2748590.328 0 9588172.072 1283235.376 1175430.811 1430471.022 0 3346557.483 257917.6776 253333.2097 1169021.693 985592.2195 796081.175 2249018.938 3151936.888 2580859.362 535888.4427 493188.2404 3897121.43 3085956.447 2732746.502 1847761.255 2657257.153 2321047.066 642404.3623 607892.5101 929334.8323 5457936.171 1793874.811 1879505.849 0 4034779.58 0 2662332.466 3300681.775 531611.9263 454163.0512 3040183.422 575490.0439 544968.3926 2405134.819 7057404.201 0 0 0 1507341.848 0 0 0 515207.9007 494424.2437 683113.7607 1084716.878 761109.1444 522447.0786 3187275.722 1509587.174 3847998.891 3347301.373 C06325;C06325;C06325;C06325;C06325 1-Nitronaphthalene;Deisopropylatrazine;4-Quinolinecarboxylic acid;Quinoline-4-carboxylate;Quinoline-4-carboxylic acid;Cinchonic acid;2-Nitronaphthalene;2-Quinolinecarboxylic acid;Quinaldinic acid;Quinaldic acid;2-Quinolinecarboxylate;Quinaldate M+H;M+H;M+H;M+H;M+H Multiple InChIKey=LOAUVZALPPNFOQ-UHFFFAOYSA-N;InChIKey=LOAUVZALPPNFOQ-UHFFFAOYSA-N;InChIKey=LOAUVZALPPNFOQ-UHFFFAOYSA-N;InChIKey=LOAUVZALPPNFOQ-UHFFFAOYSA-N;InChIKey=LOAUVZALPPNFOQ-UHFFFAOYSA-N 174.055 26.1 1;1;1;1;1 174.0636_98.7 443951.5501 1086474.147 989436.236 981876.0108 487334.0447 223086.666 1049457.643 0 391868.4488 1975731.019 3149867.89 1182521.513 2950897.384 0 0 0 0 0 1268223.969 1383542.864 245444.2287 523033.5423 159664.4825 921048.914 218744.4543 254330.6672 1331569.42 0 0 0 0 1217617.755 978248.6653 745692.5674 1010448.612 1562230.648 375376.8618 3899222.23 1870264.831 1059615.885 3025776.957 2881185.941 0 0 0 891897.1936 966646.4611 878337.8969 1133549.558 376883.2154 298272.7922 363544.982 844244.6367 945159.4792 0 0 0 0 0 547457.0239 0 735298.6761 1512443.893 1030639.211 831797.8668 2011612.348 1101876.843 1364036.133 2927409.806 1462237.826 1069638.806 3650578.258 849550.3955 786409.1913 643090.9136 768002.7935 0 2174172.286 1002397.644 0 790678.5268 3693270.062 1029103.18 1810159.403 841281.8768 2604292.04 1865662.702 575744.7143 944468.0136 2737924.178 2199827.446 2193624.41 111387.913 0 0 221773.5873 251849.0499 690863.8834 180279.6938 235858.1473 596564.3758 662815.0127 9668.136404 492406.3801 1426640.758 1955868.418 1032378.079 3483970.003 2902449.941 392202.5912 2943647.011 250882.5696 2651285.205 606248.2155 0 0 1481438.783 1725216.223 791955.3853 2108195.449 678047.3499 519666.5052 1828786.735 1041175.037 1671832.851 2567734.393 751177.4716 0 0 0 1038348.727 1039426.224 93137.77795 1238403.016 2478241.543 4196977.047 1640087.089 1051542.501 1477891.257 1244150.446 724958.5838 111083.6527 1349503.536 0 0 0 0 156268.4454 282617.3434 315078.4273 2244403.946 267568.2234 721343.4093 535343.2471 1783624.551 129853.2073 0 0 0 141563.1034 1581870.236 2342468.988 2058603.42 2231645.598 1236344.968 2359228.35 1959462.359 377818.289 335297.9122 1465707.295 229711.5532 0 0 0 1527190.601 4504831.006 3057613.538 1347078.269 2543659.169 1205033.055 1242491.533 2678116.761 1928599.447 1715338.836 1871685.435 2086191.611 1171507.304 197287.9461 157364.6435 112130.7982 530524.9486 - - - - - 174.0636 98.7 4 174.0681_128.7 2386239.271 10340306.27 8075571.597 7548655.787 40998336.69 40171334.48 13234754.19 24961420.29 29531380.52 39362772.71 36485400.43 33321239.19 33520042.61 16122412.03 1009879.278 1206396.06 788277.8546 2339594.091 16242754.87 9528619.709 25601610.13 42279166.4 18364391.3 0 25548700.25 35586467.42 20925259.42 2113562.288 0 0 1035239.903 6565945.223 23339840.72 18591947.31 24477812.91 29899058.95 26322925.32 18735076.69 17464092.58 21912559.54 15887384.11 3831346.413 1665822.791 0 4718065.996 23340705.32 7549319.519 7483484.044 8835576.579 5881358.381 5118072.461 5280815.783 12012986.84 15833076.19 8660850.822 0 0 4361628.184 12053815.15 19771102.4 8163086.439 17522819.99 34495496.26 13797363.1 27672589.03 19304928.91 22388583.58 26582379.11 27605804.22 26641785.54 19375605.72 30236391.28 12053220.08 10672920.79 25422628.46 37099188.2 7394684.94 0 0 0 0 0 0 14622923.21 16415634.66 34823980.71 30314375.83 24864699.36 22854598.68 46998699.76 22793244.37 28276629.78 39501857.87 17150711.72 0 0 2364219.722 2318274.498 3215494.817 3526087.837 8198353.196 9199627.8 40514008.12 18966738.46 35757589.4 24568178.36 27744764.93 16521865.49 25568275.69 1422055.944 1414814.401 271313.4413 1657346.16 721136.9235 0 0 3587046.634 21264435.4 28256234.39 26680110.37 7937204.747 7666209.46 29089517.25 25576899.41 40469644.46 43264545.59 23024384.68 4345068.225 3445404.022 1328763.679 1624101.427 10302736.51 24464058.26 18591867.53 33773452.37 22749153.54 22107444.83 25214831.65 30483633.83 29852705.55 21986424.01 3763114.001 0 0 0 950527.5252 3096956.677 4205939.07 7275860.594 8273958.875 33367356.48 11798644.54 14079187.64 13678990.83 30072639.83 23357384.14 2684909.759 2804061.727 0 14501499.19 16827036.24 38268918.53 38876634.14 22516464.87 26276171.29 34844284.06 25018646.85 9031290.234 6385002.686 4619366.916 2319125.507 0 0 15314955.5 30649176.33 33574483.29 23973939.67 25722048.01 25123487.91 31730260 37396186.59 28920691.09 9883331.739 1968269.999 0 1863898.136 12097424.75 4796869.842 5293505.145 5733671.651 4378745.25 C19043 Allidochlor M+H Unique NA 174.0681 128.7 2 174.0737_95 1862187.912 10785257.21 8369293.891 8114758.106 0 3629415.114 0 0 383622.3444 0 0 1922838.977 1972806.707 0 0 0 166339.2893 0 0 0 0 0 1192662.771 0 0 3712825.553 681169.1399 0 0 987605.4324 774119.5978 0 0 0 0 1392301.644 1865869.315 1625162.325 0 2396134.961 229762.7605 2328837.883 0 0 3784337.911 4550753.181 7572826.015 7591015.43 8667822.352 3856190.234 3316141.453 3405449.291 6912044.244 0 0 0 0 0 0 721088.6866 4866014.342 3439601.13 858783.1821 1287383.433 0 9382403.166 0 564091.1381 497586.8927 219481.2099 0 38119.52946 7855673.399 7984570.614 1105565.893 0 0 0 0 565175.5067 0 0 0 2386832.057 0 0 0 0 0 0 0 0 2521880.952 3010855.004 0 877430.4898 1873427.629 1685922.218 1992086.888 2135141.657 5771949.07 5605895.959 5731746.039 6883784.638 1604935.708 0 0 0 167139.3257 2645683.624 0 0 336759.1011 0 483906.6737 0 737560.2343 0 364510.2755 0 4853310.026 4185725.083 0 0 4079662.201 5988645.903 8211322.367 1773918.529 1167404.503 0 510057.6128 2021538.911 1365422.139 0 2398208.903 0 0 390031.9508 0 0 2007177.289 3232788.105 0 0 0 0 1199716.552 1624308.425 3335454.663 3938886.844 0 3901604.195 4908979.182 4642993.694 770247.7094 844659.1155 0 0 581805.2752 811539.346 0 0 0 0 0 568486.8683 0 3596080.19 3210615.329 1888021.798 0 0 556643.1719 0 7196000.556 13855595.24 414338.6689 713118.856 7635361.111 644206.3554 1506421.521 4761575.321 1779577.929 0 0 1789851.642 3094526.517 1950799.419 2104231.45 2302489.691 1807946.937 C05026 N3-Metyladenine M+Na Unique NA 174.0737 95 4 174.0819_13.6 69097.037 59081.56451 53819.42017 53857.80233 44693.55536 66410.28544 0 76221.4739 0 0 0 67805.42664 0 57876.56654 95851.42626 84367.58344 41859.84051 86200.83686 0 97954.02821 0 0 53436.60857 0 0 0 0 100691.956 3420888.55 104913.6575 74539.39235 91495.05051 0 0 89369.3856 0 0 0 76716.40182 0 64071.4985 93591.9288 58711.63115 75069.33558 88825.46992 0 0 0 0 0 93036.96739 0 69819.72175 0 0 310743.2337 240092.5416 217433.357 0 455009.371 0 0 0 625940.0606 396681.1512 266270.2009 301022.7317 214903.4227 159819.4204 158436.8526 98744.29076 283383.492 0 227186.8393 0 0 435670.7793 0 0 261678.9995 346386.2319 138927.2841 0 445479.8074 0 0 170481.5961 146295.7719 227461.0964 0 403505.4644 119438.5454 0 0 269495.3246 0 89232.95305 42071.98939 0 34124.78176 80011.33737 45074.2827 0 0 0 0 0 0 0 194249.0999 0 178959.1598 132126.7312 237010.1912 377158.0463 315267.962 188861.0377 0 0 178813.8983 171734.9124 161402.6053 0 197865.9094 0 1264413.036 0 0 0 147571.9739 152711.0164 193793.2333 149016.5556 0 0 156276.951 0 199452.4056 0 133648.9642 167856.3645 0 171961.1722 268551.3409 118484.8727 79686.38157 92577.3081 101573.6417 93061.52889 75192.62044 66416.96981 96151.4903 66069.32411 85995.67025 0 69587.63469 130297.2662 100508.2758 154075.7508 100765.4055 137830.9245 136220.2596 0 0 0 0 121194.396 65652.38959 97168.79452 96532.77913 148185.7998 119901.5385 99905.10254 0 0 139717.9437 0 0 0 68177.62702 102529.6673 89419.05914 144047.2941 132230.9452 142337.9026 111841.0047 77260.872 89181.75491 71021.67317 99692.02937 84563.43409 - - - - - 174.0819 13.6 4 174.0908_167 0 1617779.828 1941182.021 829904.5787 2090806.42 921553.0621 1214229.313 1281132.176 1278661.988 1071008.102 1136430.74 1277751.254 1581087.254 2007695.387 1093990.08 955701.0042 1791188.198 617136.0387 1745610.151 1120314.828 1203721.64 997474.3336 981591.5884 2066444.582 538852.5215 2037882.281 2080625.766 888899.0376 0 1327576.956 1559079.42 1745450.63 1157245.886 1403210.558 1875591.886 1539542.04 1158231.729 1627214.985 1134370.256 1617691.56 858429.3925 1423671.566 0 1296373.247 900195.9423 1277747.931 2535710.458 1607465.708 2401840.922 2620207.726 1974233.365 1301243.955 1849142.525 1216808.715 966637.5384 740514.5504 1771674.766 1104472.395 1034535.032 1595717.08 1354089.408 1810368.212 1856476.881 867682.3663 1116938.105 1690061.805 1824385.791 1561253.202 918639.1811 957210.8025 2190829.846 1521046.045 1471428.255 1014576.733 1197390.927 1351107.145 1009400.57 989221.0263 1006079.788 2070889.439 1725107.502 407320.3235 0 1385422.593 1098162.699 0 1119404.011 1452107.788 1169638.278 1242761.645 1399189.17 816190.9918 656468.5902 1224922.681 1940203.926 2211404.621 2069234.124 2492836.12 2140022.995 1890738.989 912210.9018 958742.4419 0 581570.6254 2024635.076 1294310.498 1619322.294 1901799.482 961928.463 1240985.703 1187735.461 1072043.924 1750178.946 1906948.943 1836158.838 364988.5376 1132981.711 1137071.206 0 1234122.575 1379234.566 1834929.594 1108615.816 931212.4963 1467932.444 1575314.971 0 1367046.576 0 508277.0118 1725099.745 450023.5359 1878506.339 1135757.143 0 896809.5185 1956771.673 1079600.909 1189913.02 1466811.43 1402003.488 1187456.694 1391893.291 2187859.773 1623282.13 1787614.426 1941999.436 2814605.254 1888737.945 1464620.998 1379130.653 1775263.609 614674.6604 1282858.172 1788768.206 1829660.45 1546636.077 1804722.489 1649195.166 1800452.231 88140.54333 1579765.593 1932683.181 1728694.208 0 1354283.209 1355966.164 1642138.141 1183492.152 420812.0885 1561035.192 1905505.239 1270784.23 0 0 1261445.652 1794503.933 0 375034.4019 1271506.315 1406267.227 1059700.552 1402735.028 1193413.149 904244.9049 645514.2271 1015452.638 2135630.187 1286367.844 1789079.076 986903.43 C12346;C18487 13-Dimethyl-8-isoquinolinol;Pyroquilon M+H;M+H Multiple NA;InChIKey=XRJLAOUDSILTFT-UHFFFAOYSA-N 174.0908 167 3;3 174.1124_16.6 892900.5551 859163.6298 0 0 9182460.159 8077686.38 0 3158946.97 909432.4879 0 0 0 0 0 0 3096461.29 0 0 0 0 0 0 0 0 6484069.311 7169516.231 5229281.062 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6576284.591 6191651.593 0 0 808693.3118 691132.7744 700899.4861 663335.5462 4333953.744 4486617.511 725407.281 733400.1074 775185.7012 715003.4599 719280.9643 654806.2793 711116.4493 680910.9846 650638.4073 730346.4873 792469.9355 722275.746 793561.4334 709046.9931 2138184.63 663697.77 676929.9705 694884.4108 4273286.776 3537715.988 708956.667 1185928.63 714462.8823 743382.4066 705638.9637 688033.6465 737978.9287 698506.6486 583983.8292 668403.6914 672993.315 14114676.34 1049724.212 670088.3997 686805.855 580616.5959 656287.3517 659402.798 3904067.197 3908487.89 694906.2453 669670.0956 672518.241 553871.7504 414773.4396 435981.0933 5182163.959 4870952.594 427041.4348 387856.5813 376266.7976 388027.9556 391176.8403 562640.0345 387642.7593 3007309.872 439679.1044 414385.7091 429483.44 427692.7207 482690.5791 436308.0033 408688.5419 396669.2137 18506941.1 408778.1887 4359148.673 4314809.285 366944.1603 389548.4673 263473.656 381422.5994 393098.387 426806.0723 251401.4267 403351.5458 418126.1679 376165.747 381030.1173 362673.7398 1000739.685 387862.9167 276187.9848 386194.4719 372010.9488 365643.1725 4290269.177 4887222.386 345287.6389 438122.7974 429053.5786 663337.3214 0 0 6715987.278 7875622.819 1452582.651 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7272531.52 7434127.376 0 0 0 0 0 397859.7992 0 0 0 0 0 0 13392771.31 0 9490833.047 0 7070393.502 7213446.338 441194.3852 0 0 0 C02710;C10173 N-Acetyl-L-leucine;Swainsonine M+H;M+H Multiple InChIKey=WXNXCEHXYPACJF-ZETCQYMHSA-N;NA 174.1124 16.6 3;3 174.1125_108.4 577938.2277 905021.7633 411990.9105 300460.1804 337178.7171 605313.9625 387971.2869 524546.7453 617363.0074 283137.6467 402756.8404 112142.5711 280721.4484 387980.815 466918.9291 442590.485 249468.3625 684835.5288 390486.2686 373247.1053 546919.4194 505904.2981 165514.2968 311361.6572 261026.4332 425765.9314 474757.1416 487367.2198 1234161.534 412649.7463 557741.8695 494877.5557 431927.7697 325313.2271 227659.8043 148843.3128 601923.3821 515665.7731 342595.1265 446364.4288 648101.2989 451438.1091 678156.3741 213518.2341 624385.1714 477490.5676 582728.3087 684127.0912 603814.1372 664098.2331 470712.7197 151853.5525 355211.9118 470120.5625 850545.8855 605009.8507 408947.9018 416996.3566 536255.9504 337820.5858 532100.3187 669466.9014 816406.612 449301.714 947243.4292 664032.6506 404094.7979 265948.8847 444448.6102 414016.1832 479577.6047 649424.0325 460082.1341 786244.4136 498967.2816 492404.7248 323142.0769 392236.8146 425951.4773 491290.78 343514.2943 178799.3369 626880.4125 196921.8837 397893.6629 0 849455.3972 298204.9355 414114.5569 260178.5835 497343.5168 584458.5978 761382.4289 758952.526 549847.8007 397263.6881 373770.3188 564940.7024 739736.8362 298770.3181 468748.8784 469215.2266 170608.4521 597178.3668 1049054.618 604100.9896 572830.47 554578.4372 653896.5354 817491.0513 345284.0169 531757.7475 414852.3203 407164.9827 386332.2922 463715.7252 795939.0214 297069.388 416928.1071 472627.8289 568051.4192 373620.8765 220615.6881 555148.5007 346513.0427 227848.7158 519730.6673 479435.2537 740731.3914 159970.6007 511661.991 421927.7379 0 289574.8496 762089.8812 436168.2128 392761.8971 411056.5272 742480.4751 0 513111.5968 697959.9613 714338.8224 701006.2265 291227.441 881215.1678 483375.6533 385955.6884 452028.3522 484942.5361 342976.2835 622175.7037 481019.4845 604475.6545 396903.121 235479.7013 654225.2091 528313.2234 472780.0533 454243.9631 696266.296 225606.761 409877.6828 307123.8289 107448.8294 314155.077 481512.1672 545768.9768 474143.5512 1035614.207 414623.0411 595266.0534 458975.5871 473906.5609 105559.1896 133090.2455 114675.4265 256582.6507 176800.4922 306523.3171 519243.8878 380146.3576 346585.7833 484365.1097 440130.6205 520920.9376 399611.1225 465687.8773 509928.7953 582897.2633 675155.7488 C02710;C10173 N-Acetyl-L-leucine;Swainsonine M+H;M+H Multiple InChIKey=WXNXCEHXYPACJF-ZETCQYMHSA-N;NA 174.1125 108.4 3;3 174.1181_244.7 0 0 0 0 563912.8833 877808.3695 0 739737.5783 470952.0425 240528.7381 0 0 252480.6977 0 0 306167.482 0 0 0 0 0 110102.8292 0 0 807076.814 812245.4667 0 168383.6604 0 200341.6569 176965.426 0 0 0 0 0 250802.7316 0 0 173987.0995 0 414399.5603 0 0 1077186.835 999753.812 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 442018.1518 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 415038.5335 0 0 0 0 110584.1451 0 0 0 429142.5637 687905.8223 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1562642.117 508367.3914 0 0 0 0 0 0 0 0 0 0 0 0 0 444276.1095 0 0 0 0 403988.3017 236625.0814 0 355141.6548 0 264743.4689 0 0 0 0 0 347847.2863 286069.2092 0 0 0 0 0 0 0 0 1156592.497 0 0 0 0 0 0 0 0 136315.5039 172525.2498 565405.5076 0 0 0 477944.6223 0 0 0 278906.4502 0 0 0 0 0 713677.1199 0 0 0 0 0 266555.9588 204592.0696 0 591327.6536 404085.8684 405163.2197 0 0 0 0 - - - - - 174.1181 244.7 4 174.1237_39.7 0 0 0 0 12498456.5 11051336.86 0 0 43435794.24 0 1169117.169 8234027.906 7459843.32 0 766166.4861 0 0 0 0 0 11664071.43 0 0 6007493.443 10845351.22 10532531.06 80470346.64 0 0 0 0 8751332.068 15190050.23 58491755.74 5435712.758 0 0 0 0 2958193.107 0 19607502.86 8467059.522 2985230.109 7968945.573 9276201.147 0 1939439.222 0 9837904.301 9504151.53 11221336.39 7365080.999 6721533.655 7940949.677 7498387.206 9650918.424 0 0 12156304.44 0 0 0 0 9260839.052 0 0 8960224.969 84095939.74 5020128.772 7902337.689 0 4301152.805 5664075.633 6091996.212 75313124.9 0 0 0 0 0 7779724.787 0 2523302.659 0 0 3997500.699 0 0 6249405.852 0 0 12403540.72 8499451.709 4679625.334 0 0 3422971.885 3039356.206 3009843.878 3504974.291 4123128.331 7120895.491 14061657.39 2691134.866 4363500.662 0 0 2602755.473 140282601.8 4997725.369 0 3097814.188 2588811.924 3114122.335 2851518.719 3854959.979 0 3708650.972 2348126.23 3993442.197 4015522.078 3089520.63 3770291.897 3265000.306 17070241.75 0 16315287.59 8876155.375 3527484.909 2508289.528 3206660.426 2327420.451 2238207.972 7309043.792 2176947.012 0 2670622.709 2323200.426 2363148.898 4709656.755 5217933.299 3003364.803 3447928.806 6327464.86 0 0 0 5393484.764 4761556.716 0 3382065.327 0 0 18079377.09 6556155.196 0 0 0 8848487.443 0 0 0 0 0 14502376.9 0 6029861.331 4933730.162 0 0 7996733.151 9036266.149 0 0 2921806.017 18144838.46 0 0 0 0 0 3250241.118 105996329.3 0 10262425.04 11314325.6 0 2825788.674 0 9702481.301 C08288 Indospicine;L-Indospicine M+H Unique NA 174.1237 39.7 3 174.1277_12.8 256945.1327 117058.3125 97586.06959 125738.4389 137721.0114 87275.91132 143271.5965 70176.32874 84974.1382 80509.74103 4551321.647 0 68317.13217 147164.7698 123436.6658 113760.3671 108312.1748 92715.47716 0 83932.95812 81734.7029 81331.1331 68320.13269 68880.10454 3199330.179 51624.49498 61357.42841 93761.15802 32057.36061 131511.8125 125080.2 2763494.296 110285.9537 81603.4302 83914.20487 968478.826 105802.9908 66436.18184 132359.4591 646472.5061 92253.7723 4792050.659 2659988.018 121609.3497 0 3096760.063 42165.73397 65563.03082 0 362106.4075 409933.5323 489969.2179 404344.8376 401594.8075 1684031.828 493396.4149 451605.884 525864.97 407396.2247 432348.5823 391863.9316 409510.4507 500929.1575 719843.1374 478229.2956 404736.0108 405660.1722 372715.3548 411247.685 398977.1381 317054.1305 300289.2283 440422.5857 422130.8081 281322.6475 279960.0412 575653.8696 509506.6043 590618.9025 459392.7119 401428.1748 587858.2363 0 423291.9189 340207.8006 0 388914.1786 308195.4172 385798.9748 237313.8928 231315.1163 484369.8871 6702783.634 438414.721 487401.1838 0 0 951747.11 209736.5111 188226.841 243131.3833 248965.1597 4775961.882 9795960.908 401464.973 225953.8072 229539.7724 271728.0618 275667.8042 0 302348.2951 279017.0759 271819.8826 268737.8141 265920.617 256354.5451 266076.4694 253504.5063 0 247799.7647 275036.0385 251503.6881 253896.4692 241227.1469 422409.0467 245589.8478 310104.3806 299896.6321 3966137.713 253611.7763 273507.4413 295133.4177 262613.7092 266771.198 2362445.589 259239.9519 247324.823 274868.1376 261956.2919 415672.8033 266126.0235 275651.0918 269165.9224 275399.0463 255465.0982 955912.4414 1104964.911 289636.7592 285515.6831 281258.7143 230470.1483 266203.9103 225835.533 310161.8057 281360.0707 306696.1676 433246.7658 342901.4246 296615.3351 262003.2506 238280.5974 367195.4275 326388.59 574732.7928 0 341361.5581 295315.7208 246050.504 294100.9456 354639.2465 364917.5363 364461.0571 323377.1787 298050.842 444875.7235 1373259.808 377513.5091 1344456.571 505283.3873 602708.6608 346630.5893 385653.5542 348447.4966 243747.8367 356992.9674 300966.9032 213256.8283 803969.0618 539050.4598 0 7407225.547 C04599;C15476 1-Methyl-4-phenyl-1236-tetrahydropyridine;MPTP;Norselegiline M+H;M+H Multiple NA;NA 174.1277 12.8 3;3 174.1296_243.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 757284.2821 0 0 494231.7158 915787.6808 0 0 437423.1815 0 790301.1029 0 0 486266.893 1168743.919 736749.1088 0 808947.6058 0 653123.7389 921557.325 755360.0427 0 815838.3325 0 0 570304.5999 746160.4045 0 222016.3978 0 0 0 0 0 0 0 634586.4606 0 0 0 0 0 901474.7707 334837.0144 0 731052.8338 0 993282.1331 455473.0453 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 650751.8179 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 618924.7627 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 827599.4908 0 0 0 0 0 0 0 0 0 0 0 154515.7998 0 0 0 0 0 0 0 0 297420.5824 0 0 0 0 0 0 0 406894.0087 0 0 0 - - - - - 174.1296 243.3 4 174.135_75.8 944936.8127 0 0 0 692021.7236 637944.5309 0 94958.74465 160764.6317 311015.7575 284182.8355 0 0 286101.6378 0 285626.5765 0 242889.6166 172693.124 290153.8859 304686.5554 435061.8092 129729.7678 586413.9885 727557.2985 741100.8755 248653.7556 206432.9919 0 103181.0784 0 416921.9523 315197.9052 391439.6766 392369.3864 0 406071.3171 0 0 327161.3467 0 710197.1483 0 441361.32 581629.9728 719997.1433 0 267353.7271 0 301429.6426 335748.1472 0 318547.6625 331073.5172 0 267897.9025 539091.9395 0 0 0 0 0 0 1451036.665 416432.6414 389025.5004 0 0 739649.4464 0 502547.1585 397467.9221 372848.4424 403033.3379 291752.908 0 291683.8357 316571.074 307189.7085 360490.2693 306605.0243 326141.4023 0 0 303284.2309 0 352001.0656 360492.0122 322015.2233 315200.6344 323304.3905 309823.2642 407648.6189 339675.9152 269953.5619 275655.4713 450425.3226 0 436112.6455 165762.4598 671588.0405 476507.0633 0 558362.6925 0 199649.0628 305315.8979 1045724.885 306371.0877 0 0 387137.4645 154792.0792 215449.2108 410687.0253 437013.2438 421686.6024 230319.564 270735.692 375557.7015 682044.863 622937.0151 209819.1611 390455.3796 873188.8106 464090.7095 244825.3358 393745.2211 1056399.183 372602.1219 260027.3308 562554.6296 526578.2343 410797.8221 0 336625.3523 231856.4953 291465.1747 303950.7765 607480.1126 422223.368 443729.177 54252.21633 0 0 63296.16268 0 0 280888.9575 616808.9166 1097260.307 566298.6865 648741.6738 269670.5187 327156.023 245674.6161 470991.4532 268896.4573 345911.4211 263102.1174 759520.1044 281718.1844 0 0 0 454735.2922 0 268741.6451 712185.4883 548065.2892 200635.5826 207350.0744 165329.008 158582.0275 0 339055.1997 277854.6369 0 337961.4837 0 175059.9407 278612.999 207033.4724 0 498581.181 833361.6346 613647.2575 167800.3353 0 0 1171685.763 C17994 Istamycin C0 M+2H Unique NA 174.135 75.8 4 174.1369_29.8 0 0 0 0 1959373.797 1113458.404 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 757002.3566 669767.9564 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1314562.37 0 0 1217245.51 951146.934 0 0 0 0 0 0 734772.073 1360705 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 569083.8155 1091423.761 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1549912.304 2031146.921 0 0 0 0 0 0 1017077.376 1177941.427 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 862685.3366 907233.7342 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 953461.0762 1724392.883 0 0 0 0 0 0 349636.4407 489157.3049 0 0 150789.3334 0 0 0 0 0 0 0 0 0 4331126.935 4185543.094 6066298.482 0 0 964925.9847 369469.2781 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 548836.6032 455436.9896 0 0 0 0 C17994 Istamycin C0 M+2H Unique NA 174.1369 29.8 4 174.1399_33.4 0 0 0 0 1344010.143 1377608.559 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 819828.9681 1188000.503 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1603671.623 1424935.657 0 0 0 0 0 0 838182.3363 665997.2685 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397208.6256 883036.9263 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 718670.6766 5647716.805 0 0 0 0 0 0 1007045.827 1122216.362 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1151486.001 839970.4556 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1309854.138 2128876.624 0 0 0 0 0 0 393208.8822 356291.6655 0 0 0 0 0 0 0 0 0 0 0 0 5442921.264 4267434.357 8308696.528 0 0 624383.4542 442246.795 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 557381.336 543635.8769 0 0 0 0 C18784;C18828 Dimethirimol;Ethirimol M+H-2H2O;M+H-2H2O Multiple NA;NA 174.1399 33.4 4;4 174.1489_28.5 1512043.128 1033447.087 0 18018.69702 3835034.778 3765075.077 13595920.52 2626177.549 1679906.3 3398873.321 6616280.598 67398468.15 1958869.801 2333860.165 2514798.759 2347321.056 11633125.19 2953087.391 7012079.82 4144962.562 2640767.196 1855327.607 2106906.665 3234103.764 3597925.853 3984085.693 1688330.839 4501916.658 16046678.82 20963.46244 9246892.024 9183630.787 13931847.66 7135165.532 3952081.869 0 2196752.069 3020963.681 3088833.96 5121607.987 2450114.916 1756140.039 7892510.096 5956289.075 3431944.099 3433852.209 0 0 1002523.683 1356363.755 795546.5628 151850.6179 3768256.042 3967311.439 53705459.87 4315757.111 1650183.268 2292124.608 1531861.045 1923865.691 2191560.212 1992028.738 6281344.968 1308717.256 2585710.998 6885886.848 6105739.26 12500885.91 2790167.556 1959138.11 5457479.152 2383948.56 3578013.273 3910964.943 7821905.541 20019559.18 2233794.034 3357323.459 1844210.221 21845329.99 2587844.499 1395938.565 41082278.72 10523459.32 2306130.271 0 1821199.252 8869377.461 2736320.536 3102245.41 2087084.398 1139320.778 4083009.759 3771010.55 159963.8753 0 3215942.941 2327263.569 0 0 8640288.983 8382202.421 2709702.654 2639535.963 18318974.36 8802944.652 34213896.46 1159059.626 2098578.694 0 2682493.26 6965679.06 2297530.75 17024957.34 2840398.267 0 999655.7894 8299598.314 0 2862886.951 8551378.394 7959334.456 1716266.072 3984037.712 1656184.345 3008743.082 11129601.62 7998016.989 20943410.46 0 1941667.083 42273387.42 0 3035306.853 1647572.002 0 3356475.713 2783802.161 4244514.997 2839425.671 9773981.574 8318465.347 0 0 3910661.62 4439175.035 1599880.073 0 6445334.386 6147360.427 4114765.873 3765154.236 4674509.781 8858088.404 4240284.292 5202723.247 707927.763 524902.2372 3244985.303 1901946.417 2378917.371 553337.1275 10539281.99 1982809.56 15170712.84 3537921.37 565088.9979 6410897.541 5949816.141 4801913.916 2313785.235 2191234.903 3616318.576 537459.1391 2509931.498 499794.9392 2562709.376 1724405.756 532641.2385 2690997.334 1676701.914 3179107.169 2336777.186 56005865.09 36917064.38 6364996.045 6103019.838 0 450400.7958 4693371.76 3533007.81 C19356 1-tert-Butoxy-2-propanol;1-(11-Dimethylethoxy)-2-propanol;Propylene glycol mono-t-buthyl ether M+ACN+H Unique NA 174.1489 28.5 4 174.1853_25.8 20915252.95 77415907.9 26970702.27 27622605.78 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25423049.89 25076241.64 71857385.04 70849400.82 34919256.77 32452726.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 32938238.03 33632883.6 65607590.37 61855452.36 31591154.45 30174328.26 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28465495.47 27999194.4 64790474.41 70305408.72 31458379.15 30404394.57 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29840816.91 29460262.4 72067547.3 22651036.26 C00400;C00553;C09849;C11386;C12307 (-)-Menthol;L-Menthol;()-Neomenthol;beta-Citronellol;(R)-()-Citronellol;(-)-Citronellol;Decanal;1-Decanal M+NH4;M+NH4;M+NH4;M+NH4;M+NH4 Multiple InChIKey=NOOLISFMXDJSKH-KXUCPTDWSA-N;InChIKey=NOOLISFMXDJSKH-UTLUCORTSA-N;InChIKey=QMVPMAAFGQKVCJ-SNVBAGLBSA-N;InChIKey=QMVPMAAFGQKVCJ-JTQLQIEISA-N;InChIKey=KSMVZQYAVGTKIV-UHFFFAOYSA-N 174.1853 25.8 4;4;4;4;4 174.5625_151 617285.9382 889190.4847 2152252.764 1614461.282 829399.7227 1162765.889 671190.1009 563379.0076 1163865.033 1111577.909 1134678.067 1091296.189 833215.356 848025.1923 1941072.821 684018.465 1497590.712 798788.8528 561664.6328 1319489.484 1346803.538 1168458.432 1742078.486 980748.7699 1724183.421 2321610.358 932493.1715 1656644.835 2117258.852 2313342.487 1430285.241 1972764.844 2501118.884 2229887.54 1700936.259 1736412.392 1731889.42 1379783.994 1818364.397 1516594.147 1543908.201 1040572.439 1866550.184 2086969.36 2199767.502 1773824.482 1742129.23 2562356.309 1002001.543 957877.7681 2981389.515 3081625.735 848469.7333 1491243.706 1250794.366 755588.6162 1111936.709 1375383.082 1178554.83 1323056.965 1174620.362 1101946.328 1630221.288 1426581.287 1881071.522 1603428.777 1701349.211 1300985.508 912541.751 1724670.35 1438985.854 1124649.084 644424.754 1200675.488 1496540.093 1482728.404 1030478.31 1356610.796 1186085.823 1538071.1 1421690.493 1667758.48 1434680.541 1702465.745 1176858.35 1547191.562 1131107.208 1383439.593 1130942.695 1141584.055 1345684.076 1392388.47 2153750.902 2227337.291 2961588.948 4009245.65 1046999.078 1737422.414 2707034.556 2809252.727 973693.6151 1504896.089 1754713.965 1602863.212 1437204.932 1486368.049 1726858.532 1993008.996 817603.4697 1175703.596 1010557.758 1759439.577 1358242.599 1905829.379 1830314.649 906066.9231 1739757.358 1126052.075 1011935.56 1255805.903 1506533.937 1169136.179 1775026.629 782224.5713 2198089.987 1043311.074 1487868.59 348429.067 1098806.328 415741.8108 1147418.76 1421151.328 880947.7923 1528519.413 1675518.538 1218464.647 590723.4772 991007.7469 1597924.538 2098754.895 1855973.901 1795896.898 3122354.102 2927206.183 2112532.921 995955.5145 1039702.303 862998.3746 1799966.264 1630117.943 984267.1498 851611.6404 937292.1002 1224116.706 1396034.568 1395691.065 1558635.235 657186.3678 846415.3706 519464.6528 2131651.171 1671048.526 1224644.745 1069944.275 2043206.754 1506373.501 457965.3937 1872327.554 1314084.468 1535610.902 1705795.315 1066117.2 339691.4307 1383251.218 2373416.489 3617761.726 1688383.012 1356517.275 2769834.474 1698838.176 1315988.372 2095049.763 1238863.248 1536076.688 2218591.513 2518494.429 1879016.412 1065047.041 1682588.299 2244077.061 1670199.218 C18890;C19065 Pyriminobac;Profluralin M+2H;M+2H Multiple NA;NA 174.5625 151 4;4 174.8489_59.5 2364431.728 5676956.848 3076533.021 2160339.739 4972209.702 2645366.476 2090878.515 265210.0542 484048.1781 1343201.704 2390919.093 4431610.069 4573325.717 1174996.045 1884646.838 5567500.208 0 5374809.132 1799513.925 1648316.748 1525429.728 908690.4649 1462120.556 1157862.789 2027173.85 2111426.858 0 2077788.584 132244.7564 2952545.921 2350389.78 1962250.682 120978.9396 3841844.832 7744663.132 2688137.493 1408391.092 5007088.839 3151893.307 2112301.734 1127098.031 427734.8398 2142355.292 655843.8459 2478228.346 1442363.597 2801034.095 2453435.425 4512386.332 6535781.32 4421760.396 3968242.535 911514.5647 1752003.67 3594928.81 1976199.828 2716191.497 3911954.558 5721042.56 0 2383789.116 2538714.109 1969347.419 549111.7501 741025.1277 3886874.966 631913.6369 2229131.43 6864479.159 2034220.633 4077156.079 3813966.632 552723.6788 3057337.513 0 1534923.055 2990535.513 1224575.022 7188918.364 1752042.623 0 1210322.074 0 3953142.55 2712926.571 449208.3524 0 1211389.316 1515119.653 2004424.903 0 2247777.759 1599983.086 3038773.662 4275215.936 3696931.316 6331095.419 5703075.309 4007642.431 4076477.321 1080422.014 1084953.118 1077757.827 3500367.93 2237507.971 1717680.128 1431289.912 1719677.654 975307.6793 3994638.097 695386.3632 8959978.845 687976.917 3253659.834 0 2771421.322 1316382.255 4011216.733 670557.9138 4937624.326 1508441.526 1794784.11 3800707.94 1957424.856 1202444.63 2659531.88 4069354.423 1350993.063 1193613.402 4456944.821 693519.6364 1163108.788 453726.8979 1451818.803 611835.4066 910340.4455 3399586.23 511000.0267 961799.4272 1486990.802 2939711.77 2215368.848 4282652.721 3844069.456 5770478.966 5903975.607 4083086.997 4054068.427 0 967269.1468 2269901.562 0 1681131.254 0 889841.9789 2091954.231 1106374.078 0 2420742.945 298589.7077 3410690.814 650507.9273 3908485.802 393949.2774 3209699.912 1085084.345 686734.7269 1029774.575 745794.3056 1340941.219 2302808.402 1407002.198 0 2051556.729 1868293.12 2407693.182 2663127.268 677716.8614 771657.3797 7355417.613 6437764.216 1098166.312 1343871.973 4055439.259 2366312.332 1906412.562 872870.5367 4257529.065 4229097.749 6622884.302 2470778.975 - - - - - 174.8489 59.5 4 174.8707_118.7 0 0 0 0 0 0 261660.447 375549.424 0 742416.8489 236441.2592 0 0 0 233350.3914 0 269995.2528 292515.4745 281157.7026 515315.3968 319399.008 890556.7757 215695.2833 0 0 0 0 0 290933.3653 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634927.184 411880.6886 276004.703 144679.6623 0 0 0 0 0 0 185021.4763 195563.6367 225072.4975 256459.1781 422422.3906 411084.3973 269858.7558 321414.4359 263698.7242 228463.8008 211159.5323 464090.0055 487003.3206 285711.9632 2849944.452 152368.5293 1034734.6 258502.0152 277696.5674 314390.7926 348363.3638 222255.4589 246048.0427 225914.2717 219399.4836 296431.2958 199637.0532 246108.6109 389875.0259 313880.4954 253501.4317 284088.983 269579.6066 283782.8459 266227.3429 372151.4154 589082.4463 191186.0403 285277.0671 0 0 0 239459.0895 - - - - - 174.9829 139.4 4 174.9865_63.9 2089902.874 1668748.125 2160896.712 2207901.965 6694452.371 6427789.265 2927794.685 3242761.761 3624791.819 3756682.599 3993279.21 3105006.029 3221855.697 4117642.318 3065967.844 3955901.996 3869979.143 3387677.669 3079617.365 3418072.713 3783244.403 4792734.51 4353772.569 3871630.876 6436457.372 6230398.609 3598094.701 3377635.698 3990359.716 3512595.766 3427819.839 3692977.011 3791556.997 3826693.536 3936352.32 3815972.496 3920611.169 4117506.255 3361222.718 3896780.867 3978982.577 4865868.161 4447008.388 3989186.326 5736092.857 5900051.636 1744163.521 1870614.764 2123173.473 2202302.9 5886429.394 6544294.924 5412664.076 5250628.855 3636810.97 2892785.297 2989863.447 2739502.058 2706850.902 3559923.426 3170378.841 3443171.741 4541342.327 3241452.487 2848388.112 2779968.004 2345511.133 3600742.888 2499755.604 3205686.686 3485698.484 3688169.699 4817915.129 4719227.437 2979500.347 3928556.186 3425897.937 3049808.238 3221291.044 2924852.383 2637503.061 3431844.65 3451549.32 3156529.057 4331109.526 3111657.365 3265227.516 3358816.223 4009701.291 4911894.004 4107052.165 3879785.966 6203737.318 5967750.272 5553990.438 5739797.535 1989245.125 1452253.896 3443121.964 3491153.033 4430076.426 4559103.454 2951753.821 2450669.896 3339238.989 3425345.267 2881801.979 4159745.254 4533143.825 2627498.288 2870538.53 2884578.692 4565352.418 2931323.413 2999390.686 3465840.036 3031494.059 3892125.096 4176131.866 3262479.481 5103041.934 4460449.355 4240893.856 3458415.871 3313819.784 3884597.193 2686687.586 4337870.862 4079421.614 3117994.047 5099800.87 3355164.708 3940700.047 3693926.235 4585672.172 3732090.362 4062006.023 4437336.586 4735851.326 6449138.93 6478762.477 6383812.309 2479858.733 2892687.032 1467966.706 1269927.643 1273792.462 1721130.074 4074996.674 3914624.015 4282739.703 2982918.303 3217335.257 3444036.968 4411097.565 4140275.283 4040614.7 3968814.904 3198626.837 3181753.011 5311153.241 5310915.084 4074110.782 4116969.906 3295470.426 4254367.598 4409931.969 3672361.942 3726169.752 4548815.854 5039607.655 4017637.444 3139114.379 3808128.52 4883325.214 5269254.27 4697399.734 3572745.523 5526062.084 4893245.702 4839723.811 4167114.414 4026241.525 4465911.981 4048636.801 4530942.292 4596225.48 1760464.276 1590901.958 1307650.032 1940477.701 C01857 Thioacetate;Thioacetic acid 2M+Na Unique InChIKey=DUYAAUVXQSMXQP-UHFFFAOYSA-N 174.9865 63.9 4 174.9946_262.6 8187565.847 12424248.76 6828598.466 13032479.98 966842.8965 3490566.495 10276426.65 1099828.683 4403595.014 900699.8901 1417390.059 1023528.086 939394.328 1216618.563 907477.7625 1012313.266 1523675.372 6962931.793 1466325.727 4346008.036 1512965.103 1231699.217 873992.6241 1211488.245 1063212.415 1421487.017 929799.8943 1654524.772 1211263.526 1995170.54 1400725.89 1373159.334 1628651.762 1112372.22 1505958.824 1338465.018 0 1341355.71 1469057.873 1065245.175 1286079.189 1479531.39 2277059.547 1103105.357 885384.4253 1339027.399 0 0 1150144.008 28098889.29 811477.817 0 1335723.491 1005317.685 1524012.181 1490571.574 804156.6808 1954991.655 1636515.593 1191825.485 1831073.128 1479408.695 2029573.144 1443331.698 1937123.398 1254801.313 2580400.984 1525291.33 2014370.17 1452901.497 1056086.934 1863699.235 1805550.671 2549207.478 3138565.189 3305096.244 2295240.191 3747354.173 3208553.69 4179620.996 1968099.027 2102892.273 3990766.919 1747298.245 1863367.733 2125740.075 2224513.33 2129625.939 2708229.194 3635817.151 3393064.673 2146136.955 3420852.973 2498254.322 1529328.692 1872492.798 897108.5592 0 993562.9468 0 0 0 3306196.708 0 4062222.914 5324749.348 2688184.937 3855841.285 5797988.66 6552011.782 351718.3712 0 3523457.087 7212856.606 5744011.217 4623350.57 4759888.219 4284317.924 2997701.348 3059093.441 0 0 3312695.319 4690044.653 0 4627389.529 3074217.85 0 2671173.245 4880546.462 7849223.622 4809559.818 0 3066151.553 4812764.919 5182710.896 5270609.202 3966110.551 3814165.837 3966456.297 3784542.1 4879959.565 497672.5093 1156827.62 1223104.152 0 0 0 1149775.31 1646724.972 1435479.927 3241045.538 4702709.804 1344491.299 0 5968973.427 5752192.424 2728010.377 6155064.402 3591742.032 4463886.582 5788614.303 0 0 1075493.084 3874007.925 4754453.322 0 0 4561183.529 5985293.069 7087510.642 2213000.848 6154594.185 4343693.53 4423219.231 4263425.22 4968928.449 0 4484948.571 3023162.597 5528918.801 3111259.606 0 5649534.932 4404293.887 4009644.323 0 0 0 4225787.81 - - - - - 174.9946 262.6 4 174.9979_73 363185.8972 1644007.353 1279088.513 1418086.086 943552.7576 610496.3425 585034.7466 769187.5161 331740.9051 412486.4503 1079469.055 597585.3504 1081405.585 65157.26262 310769.159 1140042.512 554896.2734 0 398180.8477 310914.4433 1095006.158 1057759.003 1452156.298 311962.6295 714740.9569 900615.7466 608169.1195 538822.3022 1130740.454 1213071.203 1012458.82 665830.9483 1734922.355 1034374.468 715054.1055 5827589.485 1265300.765 4513876.432 1235940.558 1508378.95 1971953.861 1312664.342 0 1156460.531 352827.1851 986455.3045 1461655.634 1450221.848 2095580.115 1162834.735 718302.8353 717737.9668 0 0 626998.3082 0 368984.5345 1352362.939 797563.4669 317437.3534 620095.3027 585349.0443 124436.6115 0 0 266961.5308 567995.9725 0 4636155.377 538221.3392 413463.5219 1130495.038 155471.5994 0 1199500.633 966262.4724 1713540.705 2469440.356 1578980.691 892221.3296 4409307.209 1839300.903 1243615.163 446794.5109 692708.6198 2302330.94 1119847.66 411207.7987 1626637.064 1967454.29 2375073.407 3025399.08 674229.7248 710731.9022 716666.2822 667003.518 1014395.33 1106171.957 853582.4937 890701.9542 0 0 1548928.702 1080533.559 531073.219 1183424.352 4079843.254 1688195.998 1603408.394 1123131.509 3938532.95 758075.0673 1578212.317 895447.8967 998781.2656 484671.6081 889354.1685 1245851.867 0 1246053.73 0 0 0 825644.3789 1225975.074 0 774868.5584 0 0 303100.9041 0 821767.8446 842892.1256 365239.208 0 1267383.175 1517126.749 674647.6908 0 0 589165.6267 512696.3082 704541.9739 689913.3699 1216033.25 740858.7527 688244.9604 642034.2857 0 119810.8074 0 499236.6186 127994.099 537877.1659 0 593919.049 3475874.067 1092132.576 2727949.843 1390572.885 0 1247545.811 2329644.262 1038687.864 0 1075104.707 1272788.749 0 0 1137998.838 1692440.376 513729.8125 1386582.474 900803.8342 449723.7548 1923169.916 1649039.18 1228263.822 906711.5176 2206471.181 389938.7247 3273093.438 2832896.873 1172192.279 1692762.09 392897.7114 359733.2719 662471.7834 711593.3238 810796.1005 783291.4759 C07280 Rhodanine;2-Thioxo-4-thiazolidinone M+ACN+H Unique NA 174.9979 73 4 175.0017_43.3 1732589.566 61654969.22 0 0 4769746.748 4446674.517 10913620.43 10384010.57 0 10101697.54 21143218.98 24171644.5 13822646.65 17566001.1 12059732.73 20728372.23 26278417.39 21698264.29 24700843.91 8350754.122 33554033.53 37700843.42 5288340.376 5559364.893 12528949.15 14097447.4 12314014.6 39266623.98 20811277.84 8878751.283 6421297.976 12846440.87 28259144.19 11358104.04 12989025.86 3433380.381 21883041 15071054.51 20792554.04 7210393.294 16911061.78 22496107.67 34688791 12378707.45 14064351.18 13814819.71 984957.7372 908983.3734 112997600.2 92218665.98 1979403.846 1972959.425 15466109.97 13104421.53 12761889.39 25837991.17 12454937.77 21390188.63 19465509.11 18571640.08 17660446.9 17659681.32 10324960.14 12881683.94 12321803.66 12125893.06 13439476.22 13849845.3 31958388.35 15084174.39 7140575.74 14483317.06 11965478.78 12813142.28 17931336.51 7076530.241 5742469.706 20265870.71 13834373.87 13159800.88 10218816.83 8906270.597 21226644.83 18220211.84 14290593.29 51925960.68 19700158.76 13407962.73 10686665.64 11442186.23 9978578.9 19062449.79 14323219.06 13610074.71 2338886.199 2183171.15 103953804 83801230.63 3107141.366 3254731.814 10484364.05 10004723 7137683.261 5466946.384 22695872.88 13030588.02 10073285.37 14512324.49 15902603.78 3376028.407 85329699.74 9423016.04 15113095.15 29705246.36 18123125.38 14899100.98 13905301.06 17700770.33 8217840.031 10528252.22 10143675.05 9091533.292 12642300.03 22818259.62 21707496.87 21038145.94 11327998.41 7261233.399 28039132.51 30965314.96 14247573.66 18696720.26 31419235.49 11391285.12 22962177.89 7777707.533 11068082.87 16522007.28 20096897.1 9526674.191 11671722.81 12075874.44 3175033.22 3483294.422 86381033.4 93859812.32 4316573.605 4175527.481 11391455.71 11309631.06 15601337.44 16148560.96 28511972.99 12996135.9 10726302.58 6988690.094 11843270.07 12696421.27 26087850.46 27265207.01 16941979.74 13601509.98 4844808.695 8557610.484 6832246.469 17999691.38 32208185.86 10808674.94 11026103.67 23183816.96 33872080.72 7540477.067 4829423.789 19655202.07 9028625.678 19917300 17312133.86 6393660.218 19784070.41 22673373.43 11443643.08 26003272.28 6207537.436 10758392.14 11546803.58 14417228.98 14636580.31 4116506.166 4113834.674 98266031.34 8564337.211 - - - - - 175.0017 43.3 4 175.0028_154.2 0 0 1719095.533 832712.6756 869304.2306 1484093.818 0 0 0 0 0 0 0 0 0 0 591122.349 0 0 1078492.205 0 0 772719.0985 0 974823.1102 992300.9931 0 0 0 0 0 0 0 0 0 649802.003 0 0 0 0 1038457.816 0 0 0 0 1003381.678 1802403.712 1975280.031 0 0 1429431.088 1323584.43 1445596.513 0 0 1708836.133 0 0 0 1382968.896 0 0 0 0 794734.5894 545387.6533 806929.5068 0 0 0 369294.1011 661734.8579 616778.1079 780670.3519 1143272.925 0 1466513.726 1018906.217 788202.1543 1412103.928 972462.199 911979.3073 0 1147408.995 948779.7502 0 1321096.197 1644745.613 1304280.105 0 0 0 798394.5425 923029.4658 1651347.349 2260665.43 1458346.235 0 1499273.913 1986460.519 590983.1672 821374.4152 689370.84 1044540.987 742399.111 1059195.666 1317880.889 1360704.383 1105926.094 1180423.682 1140786.227 891855.8622 958886.8395 1599175.972 1626423.066 1627453.176 715890.9062 1514752.762 927171.6403 0 1023142.43 807999.5504 1122280.854 1558481.821 1826810.035 814073.0479 0 0 1178702.946 1677826.721 682477.0584 802872.1099 1674776.679 785789.9126 1006390.923 745249.3479 701716.4127 0 1156759.987 1188445.328 859715.6941 281728.8902 1466440.46 1869036.568 1605226.564 1833595.754 2020897.791 1868979.08 885423.2062 507659.8288 793541.8856 1156559.617 1215501.63 389548.1407 1039006.449 1168003.77 783090.3081 1113800.711 1408497.188 1086475.163 1486747.737 845210.5303 975188.2152 1227303.819 759776.614 845647.342 1690679.343 1035232.302 741799.1917 886722.022 1387289.958 1336269.244 0 652290.007 821633.3312 1761680.55 1070112.644 1764684.074 1170274.876 884277.2154 939409.0406 1082249.236 1203998.593 636791.0679 1201214.854 789675.57 795035.8684 2126851.618 2179956.345 1632951.068 717141.9766 - - - - - 175.0028 154.2 4 175.0125_278.7 1570100.551 53085838.18 63281764.45 30543003.23 15978132.3 2189282.285 1496413.248 639911.577 837136.7229 190395.4177 0 593389.0082 0 172578.8581 166958.285 0 0 161607.2364 350467.5341 183666.7535 0 0 266206.7332 120630.464 0 0 0 332094.2584 0 0 0 0 0 0 0 0 949454.6472 0 0 0 0 0 0 0 0 0 79361844.95 127014276.1 89483274.8 141990060.4 57079438.37 54684759.07 10462809.4 3436594.862 2553804.897 1856622.917 1852814.204 1673426.365 1536909.254 1310940.171 1463629.023 1652229.57 1679884.115 1562112.764 1302386.824 1561152.215 0 1321558.691 1943488.472 0 1391451.323 1863412.28 1185405.548 1485709.582 0 1455756.93 1531834.618 1788086.193 0 0 1867354.926 0 0 0 1382673.574 0 1244962.014 0 0 1160234.232 1316245.004 1214167.936 1468497.287 1255191.936 46076062.96 106024400 55563171.43 49813663.32 133006604.2 134688249.8 7939765.816 1783472.737 1083566.37 602224.0848 772991.2548 955234.3654 706477.9843 0 614295.2541 0 0 556551.5616 1760527.993 1556322.397 0 0 680173.1248 0 0 905268.2034 468694.8929 346005.0184 588638.0294 722791.4058 518489.9701 987455.8251 0 0 433772.1683 0 470743.0173 0 0 0 0 208061.8775 420341.2923 368638.7922 499130.463 0 512498.9409 888835.0836 22013140.32 45206558.21 54279248 92303398.07 106549249.8 107108669.1 11486577.18 1265201.684 621843.9611 311240.4835 197220.714 0 0 0 279321.3721 0 0 0 0 0 0 0 746035.1526 0 0 0 0 52232.66009 0 0 0 0 0 0 0 0 0 0 0 133264.6798 0 0 0 0 0 60593118.13 105316323 109143353.2 15208779.7 C16483;C16484 4-Fluorocyclohexadiene-ciscis-12-diol;1-Fluorocyclohexadiene-ciscis-12-diol M+2Na-H;M+2Na-H Multiple NA;NA 175.0125 278.7 4;4 175.0237_96.6 0 0 3766341.004 2252462.873 2213503.215 2174601.414 0 1253199.82 438884.0802 614836.6557 838688.0963 395895.5859 663572.2812 675313.6756 0 570868.0644 0 0 386943.8775 0 577870.3361 804207.3448 292921.7194 0 2312510.755 2558476.163 0 347769.9408 163759.1122 212103.8327 0 541783.6616 593776.0529 286357.3077 419112.9257 613628.0341 299674.2423 518437.5224 0 0 0 528261.6073 643382.7465 454185.3407 2220761.632 2369930.023 2361862.757 2226361.356 0 0 1280461.944 1294970.146 0 0 0 0 0 0 0 0 0 0 642954.188 0 0 0 0 1296964.976 0 0 0 0 0 0 0 473638.1225 0 0 0 0 1299003 0 555997.854 2586506.483 536793.2354 0 954281.976 0 0 542054.0727 0 507154.8951 912181.8498 842942.0964 978319.7525 1015328.233 0 0 1266087.416 1141989.871 0 0 741830.3764 1666527.923 0 620885.8535 0 0 723082.8898 0 336981.607 1463233.062 572156.4087 330427.5978 0 0 0 358028.8654 367866.0883 348165.2038 0 0 259028.516 0 702177.0386 718636.3705 3024414.99 0 887656.9802 610210.2013 603409.831 0 3942117.08 0 0 0 0 1929925.103 744453.2219 0 1091784.262 975924.7942 858902.0211 628279.8942 0 0 1634559.372 1540451.597 0 0 879956.6261 0 0 0 851416.9608 250359.8044 1152624.515 1132647.253 0 436315.036 1209087.796 1120582.364 1809103.52 995818.7065 2995106.142 724302.3713 256261.6768 0 0 927119.3764 787837.9564 2865110.151 0 704789.5063 1262102.078 1702680.408 804235.3326 783507.043 1104728.357 798197.539 1561239.981 790370.1171 292053.9309 597469.6924 352045.1833 837369.2585 1031299.789 1725729.11 1387369.146 0 0 C00417;C02341;C05422;C06747 cis-Aconitate;cis-Aconitic acid;trans-Aconitate;trans-Aconitic acid;Dehydroascorbate;Dehydroascorbic acid;L-Dehydroascorbate;L-Dehydroascorbic acid;Phenylmethanesulfonyl fluoride;Benzenemethanesulfonyl fluoride;PMSF M+H;M+H;M+H;M+H Multiple InChIKey=GTZCVFVGUGFEME-IWQZZHSRSA-N;InChIKey=GTZCVFVGUGFEME-HNQUOIGGSA-N;NA;NA 175.0237 96.6 3;3;3;3 175.0342_28.3 2970296.419 3928286.931 4128239.704 5131201.621 0 174299.3401 219852.8816 234724.844 2406003.711 129740.3486 119909.9255 103983.9458 101753.7622 120238.442 122701.9945 135226.446 89178.20101 119646.0194 95652.0981 0 91698.32778 69172.44464 474262.2509 66840.36304 41961.34366 88201.65189 70323.21681 131841.9543 105519.8088 119125.6003 105678.6025 85551.98288 75953.16074 58055.92115 59140.4757 42017.11433 0 57039.51287 65267.85536 64888.22912 580539.2756 114093.0615 317719.3047 0 88851.61315 74457.31763 3389152.096 2487597.637 3383990.658 3438524.341 2065546.127 3268371.304 1059260.269 1267037.103 327783.6154 350771.6226 412163.9256 138406.1685 194435.8208 42549.74042 684141.4897 37888.05507 589193.0437 0 0 0 3211309.611 0 0 0 0 0 0 0 0 0 0 4186751.857 4641379.58 0 77663.64741 0 2381867.736 0 1810963.5 0 3021831.32 0 0 0 0 0 0 0 2577387.381 3548989.539 97520.33396 1530598.939 3473655.125 1465381.236 894067.8546 794466.2985 305304.0761 286850.7268 396884.0331 639824.7569 1311083.156 269838.7345 848883.3724 356002.6429 281645.5429 341615.1627 475867.246 0 5621647.306 282996.2603 269985.5867 258006.3748 243363.3826 386954.4314 269774.453 274249.9483 244721.3619 247233.1799 1047799.773 232645.5934 247833.4987 272626.2365 265059.9867 286500.2719 271362.1242 264470.8297 234698.8345 248199.0154 240935.8837 234127.5633 262896.3376 242907.8988 1209438.579 1104288.109 263152.3875 276834.9234 2160862.177 2854399.883 932081.3238 3159819.34 5499050.114 2410006.845 1848862.736 546570.0854 127370.5512 1574538.25 308452.9656 108587.7479 71815.22215 81112.71188 109792.7749 95443.4577 69307.24666 35109.80645 0 0 55989.90528 16263.90281 0 0 28564.25212 614676.899 242299.7307 158384.0612 227822.1025 71061.39444 518260.6051 405204.1767 21667.53057 30590.00579 54386.43862 35323.79897 1084656.606 55813.05544 902413.2712 43401.06704 61754.61904 53917.93428 79438.33646 95980.76042 56065.0348 2494099.997 1612113.142 4389588.785 3842670.325 C19521 Semicarbazide hydrochloride M+ACN+Na Unique NA 175.0342 28.3 4 175.0479_44.5 0 0 0 0 0 0 0 0 0 0 0 750446.4242 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2354836.061 0 0 0 0 0 6643298.709 1526156.656 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5348657.311 5111096.459 0 0 0 5550700.191 0 0 0 0 0 0 0 2569408.968 0 2412467.001 0 690315.0482 0 935217.816 635217.2994 0 0 0 0 0 0 2293817.419 0 0 0 0 4403036.814 0 3162367.823 0 0 10415662.85 0 0 245124.4368 0 0 0 0 0 0 689109.9267 846369.5103 0 15285258.08 2262889.078 1277064.769 0 1488972.988 0 2316748.837 10151978.2 0 1012531.478 0 0 0 0 4586384.215 0 1980451.111 559783.9151 946437.3922 0 0 8299642.05 0 1983552.414 2297917.112 4994377.291 13636567.48 0 2178178.319 2023802.152 0 0 0 1028797.108 0 2969555.992 0 871341.2503 2035852.605 0 0 0 0 0 0 478837.5216 452938.4262 0 0 2446498.411 2983555.102 934449.3646 0 0 0 0 2032266.117 0 0 0 0 0 1370602.785 0 504264.5822 519148.9341 0 0 0 2582828.073 1339147.858 2440770.727 0 1873425.286 3973882.756 1448376.799 0 0 0 15353914.32 10885999.99 0 1194587.875 424248.8513 0 0 0 0 C19591;C19592 1234-Tetrahydro-alpha7-dihydroxy-beta-(hydroxymethyl)-9-methoxy-34-dioxocyclopentac1benzopyran-6-propanal;alpha-(12-Dihydroxyethyl)-1234-tetrahydro-7-hydroxy-9-methoxy-34-dioxocyclopentac1benzopyran-6-acetaldehyde M+2H;M+2H Multiple NA;NA 175.0479 44.5 4;4 175.0577_53.8 0 0 1565705.329 0 17116780.43 17288708.3 2480563.323 2026864.938 5011271.684 4442410.391 4581722.791 9664759.219 14293390.94 4299599.25 4002844.363 7342704.444 6405648.275 1944154.118 3150627.395 2647763.083 5094975.786 4394528.57 3672111.663 6125017.836 17176380.1 16438435.6 4763557.492 4813351.236 5038873.749 10171227.88 5606564.833 4913309.441 5673762.433 4287320.485 3123425.905 8981493.041 16758445.11 4423630.924 1922941.346 6663551 1903824.887 6412016.834 4889743.811 4055506.266 15197045.69 18736267.35 1447917.259 0 0 1544882.783 2731070.532 3414906.712 7172255.293 6772041.861 2968295.716 1429463.187 1726836.105 1791427.357 2161533.343 7495529.276 4971554.53 4010954.942 10412520.94 7459909.349 1664063.667 4835274.627 2507049.459 5460018.604 9435497.38 8082353.758 3312576.595 11172698.17 6942852.349 6894749.446 10758220.93 5005511.265 6140031.895 3956450.298 7713091.641 8824944.035 5786640.74 5756751.904 8100362.183 14593937.79 2481976.054 22261357.36 8599075.896 6922341.492 4422224.367 14809954.15 3874119.252 9177092.08 19446474.89 18676431.97 93788.87661 89972.704 1970578.818 0 3318656.353 2134900.636 4728823.473 4671152.528 8035339.503 4990870.139 9010301.224 1252569.278 4079639.414 2950774.726 3454438.275 27581142.3 7105387.059 1537324.737 8973111.313 3608999.661 3800287.98 5237026.594 4007717.644 4794198.98 2829879.497 2880340.293 4545097.918 4560141.101 4935857.812 6829798.214 14243422 5682070.693 3673622.103 4945109.505 13349964.83 15019198.82 9145233.728 8092766.146 18767473.69 7579131.324 15888363.51 3448582.549 6164514.153 5895815.644 4344326.589 6255271.422 11003571.67 13745096.88 1686729.474 5325177.522 2457284.724 0 3029785.844 7484540.513 5879118.088 5547968.167 4132577.414 2498468.746 3057204.752 3952153.35 6875374.412 5678469.705 5128207.693 4731904.038 3759540.317 8006902.728 8018216.633 8557755.211 7288779.47 4038745.377 4057983.779 9757024.022 3176007.739 5019882.297 4968810.277 9241760.471 7577683.614 3990831.849 2677809.699 5143389.035 6771590.777 34858911.11 8122575.492 3057985.164 7835935.082 7619535.215 7165933.08 10368477.68 6192427.17 4791733.058 12895268.99 11884916.34 11612208.36 3403701.182 2953322.652 8076073.502 2788630.379 NA;NA Propane-1-thiol;Propanethiol;Propyl mercaptan;Propane-2-thiol;Isopropyl mercaptan;2-Propanethiol 2M+Na;2M+Na Multiple NA;NA 175.0577 53.8 4;4 175.0649_119.1 6169933.166 12239356.8 6993660.531 9424965.235 46625030.86 46549686.34 15535478.85 29276736.14 34623258.84 46318431.83 43166334.17 39285737.36 28870760.13 19452836.18 1075764.943 411444.475 554641.8313 2587488.22 19471118.27 17836448.92 29920837.56 49741561.95 21515855.32 20840262.46 44670132.57 29647732.54 24551499.14 3443592.773 0 0 594573.313 7934608.692 27262202.45 22039255.61 19464482.17 34380393.1 30678834.35 32340198.19 20584912.42 25290752.11 18858496.34 4586316.925 1252274.25 0 4834211.648 27684959.31 9238901.826 8587398.268 10442649.59 7660426.071 6701061.705 7097467.827 16687457.09 16983856.1 11261423.1 0 0 4310128.357 15958228.74 23505126.65 10618056.98 20103653.54 29677190.55 17140100.93 32172429.02 20423356.38 24678019.35 22071468.22 33253362.6 30611552.87 24780411.81 36178462.35 15292348.19 14042865.45 29693433.97 48315054.29 7282317.021 0 0 0 0 0 0 18385105.15 21457354.88 41195927.96 35988651.26 29777460.45 27797198.29 56212869.35 27445783.09 35781846.86 46476124.29 20606486.27 0 990223.2134 3636447.108 2881540.414 3752941.662 4137657.735 9772203.137 10252904.08 48221535.37 20880985.83 42211158.77 29105213.83 32153993.36 29203756.19 20470301.83 1457188.875 1681871.861 0 0 0 0 0 4703934.939 24787087.44 32634250.25 30905197.12 8316734.528 7468629.858 34009639.21 29554946.9 47330671.43 50481900.22 26401699.27 5339921.275 0 1747771.649 1208380.895 8586318.696 28111999.16 19805304.41 40061816.32 26364767.97 25458067.52 29735307.02 33861910.47 34811438.11 25598957.7 5187625.642 0 0 0 0 2872029.044 4076648.579 7913054.484 8293165.281 36976648.55 12653765.09 14648653.41 13274810.59 33443488.81 26774626.74 3845993.54 0 718220.876 16422209.89 30173384.69 40911916.89 42297891.55 38971756.3 28778402.99 40291177.56 29066849.39 10047710.45 6617497.99 4582240.053 0 0 0 16700047.69 33420432.22 39851055.92 40021594.59 29047434.79 33855222.38 36481901.9 42943024.84 32049224.56 10635958.47 1330099.252 0 1375855.31 14162362.63 4903172.959 5364460.654 6436090.912 12354854.77 C01748;C06611;C06612;C11010;C11013;C11014;C12143;C14449 Pyocyanine;Pyocyanin;5-Methylphenazin-5-ium-1-olate;5-Methylphenazin-1(5H)-one;trans-3-Chloro-2-propene-1-ol;trans-3-Chloroallyl alcohol;cis-3-Chloro-2-propene-1-ol;cis-3-Chloroallyl alcohol;2-Fluoroaniline;o-Fluoroaniline;3-Fluoroaniline;m-Fluoroaniline;4-Fluoroaniline;p-Fluoroaniline;2-Aminoacridone;AMAC;Epichlorohydrin;1-Chloro-23-epoxypropane M+H-2H2O;M+2ACN+H;M+2ACN+H;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+H-2H2O;M+2ACN+H Multiple NA;NA;NA;NA;NA;NA;NA;InChIKey=BRLQWZUYTZBJKN-UHFFFAOYNA-N 175.0649 119.1 4;4;4;4;4;4;4;4 175.0713_60.4 0 0 0 0 3489603.512 2467194.676 2547175.472 2544936.211 11319117.19 0 3455393.318 11532042.38 4207881.977 1997497.99 2764592.029 5680080.563 3383254.269 3300098.124 6421039.728 3328476.441 3951319.114 3046554.695 2457535.117 4002311.374 4398647.229 4513196.345 7046389.884 4192187.732 1411467.827 4271667.927 4363267.076 4589743.726 6827232.575 4682115.879 4507731.854 6500865.505 8652013.004 6820150.093 3952850.785 6070816.472 2176216.421 6520117.419 4110197.664 0 1883926.927 7585551.021 0 0 0 0 3043328.84 0 4468446.212 3284416.71 4339229.765 4800763.071 4457129.369 1108023.281 3836963.598 5716113.465 4809592.45 2911331.775 4120580.07 5437097.133 5931517.2 2034410.628 3168315.362 4746753.669 8008124.835 6261191.556 5083450.46 7156718.609 2075402.572 1693442.295 5320640.433 2814989.741 4520546.683 3800301.049 5649874.372 8676647.76 4445994.089 5668298.715 2785762.146 15552716.63 5347405.26 4754398.541 4236855.893 4130214.136 0 5495356.125 3970224.29 2475235.642 2811739.435 4492394.291 0 0 0 0 0 3126130.157 1463432.323 2143170.021 5354525.279 4796418.392 6603747.693 3991191.59 4995847.843 4307384.333 0 20304542.28 6332093.921 3394571.319 4691953.377 3862219.59 2489311.56 4458527.426 3331127.079 4577778.35 1436511.204 4986366.231 3124189.42 2780537.62 5576062.071 2931822.705 4179890.476 5115737.338 4759798.853 5067671.74 6272705.552 3004401.085 4560096.482 4464987.683 7041026.986 3782817.675 7577733.07 3019421.716 3474996.685 3856809.655 3179533.641 4527911.372 1215778.948 1183310.644 0 0 0 0 2405946.369 0 2490295.503 2319113.219 2508061.304 3869831.743 2658245.815 3893459.369 2590149.979 1832980.928 6782034.274 0 4074914.799 6594790.812 5395828.872 5710768.837 0 2685507.116 0 5263467.799 4486130.58 3055070.546 4080138.262 3986621.542 0 0 4469668.571 5123263.889 4951824.428 10863318.94 7223153.435 1849976.069 6567467.29 3450058.791 7931485.307 7138526.165 0 9156808.207 4685358.362 1219566.937 1071177.87 0 0 0 0 C00439;C16674 N-Formimino-L-glutamate;N-Formimidoyl-L-glutamate;Formylisoglutamine;DL-Formylisoglutamine M+H;M+H Multiple InChIKey=NRXIKWMTVXPVEF-BYPYZUCNSA-N;NA 175.0713 60.4 3;3 175.0766_87.4 3699383.258 3023902.969 3087011.939 3372877.785 3592965.871 3531768.734 251557.8134 178013.7682 221603.6045 439263.1276 770331.4437 95350.68584 0 0 624353.4216 1280793.872 328791.9683 32252.55636 639287.164 636452.0092 871780.9858 2972095.448 0 105771.1625 2673593.037 1294064.391 415483.3843 744091.0491 4745482.525 616990.8361 1029718.548 3286276.562 123147.9222 1651629.082 0 0 4760958.871 965453.4014 103513.4455 323596.3285 1335750.922 2112139.595 1160535.466 0 2936838.929 2387812.904 4247448.814 3440200.534 2745782.018 2145297.793 3771561.913 2370161.776 833122.5927 796273.4331 894175.9319 1189083.077 0 1139081.179 1130338.726 5032776.943 928667.9522 903344.5137 2383408.131 0 0 643118.8939 509153.7752 0 806343.8697 557174.031 605458.3956 0 864542.4375 854773.308 1256309.906 0 837204.085 1002197.639 1621001.271 1702579.247 888651.9678 1132764.062 1198568.052 1009551.765 1253985.419 4804918.488 951486.2843 1080804.701 970991.0647 7636727.736 661310.777 505582.7277 1648622.538 1695646.29 2685258.36 2619192.328 2103946.799 1880927.158 2054169.208 1927844.218 543680.2948 389450.5891 1242409.945 365595.948 3378022.114 715868.1133 3015768.368 1174220.052 0 1821580.591 1048663.495 859068.7951 1864577.604 1255135.517 404855.408 5182185.938 612753.4939 0 2296345.631 703744.2852 674199.7255 454033.4453 2369211.784 2965625.065 0 664217.9269 953892.4601 477738.832 5137569.286 734569.5653 2171710.508 666420.0818 976413.0989 5957522.227 3872780.57 662255.2961 519351.1679 320288.7498 1010922.161 1065487.209 1359996.869 1093844.251 2095525.074 2650315.266 2125522.937 2464938.778 2532698.196 2381817.554 614898.564 531894.8005 0 561727.6418 506667.3661 569838.945 743182.7442 874559.8151 1261837.514 1037963.065 942634.0685 684938.6407 0 1432093.245 0 0 0 631878.8063 408176.4146 569684.6277 0 3400201.868 1644040.998 0 0 774972.2807 1157464.077 0 1480614.842 398523.6606 1190023.65 1165413.14 4621699.442 693020.4927 913289.4967 923361.6286 1543894.064 2260263.744 1367413.455 2082824.336 1993781.875 2021842.134 4976643.016 C07126;C12344;C14084 Menadiol;18-Dihydroxy-3-methylnaphthalene;12-Dihydroxy-8-methylnaphthalene M+H;M+H;M+H Multiple NA;NA;NA 175.0766 87.4 3;3;3 175.09_14.1 4758379.758 0 65269.66969 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213605.7142 206339.6753 0 0 0 264657.7532 0 0 0 0 0 211627.2339 0 0 0 0 0 189318.5759 0 0 0 169952.1287 0 160447.4715 194266.1253 0 0 205301.9378 0 0 0 2597734.951 0 0 0 0 0 0 0 0 0 189114.5 187185.2794 0 0 236290.5051 226993.4423 0 0 281620.8639 0 381736.5527 0 0 0 0 0 0 0 0 0 0 0 0 0 415523.448 0 0 0 0 0 331323.7298 0 0 0 0 0 0 0 0 323734.6869 0 0 0 0 0 0 344077.9668 0 0 0 478863.9549 0 0 460068.4694 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 69046.19393 0 0 0 0 4794699.559 C10145;C11720 Funebrine;Enalaprilate;Enalaprilat M+2H;M+2H Multiple NA;InChIKey=LZFZMUMEGBBDTC-NIPBAURFNA-N 175.09 14.1 4;4 175.1044_92.3 2352164.032 0 2179655.841 1912173.173 2208771.72 2595150.909 292123.1641 303268.0838 329382.1696 497759.1004 408417.0834 4888373.926 0 1445533.313 0 753325.8055 319894.738 0 0 0 655910.9436 0 0 236657.6771 0 0 448566.2294 523205.4491 0 743994.5422 539530.8959 0 0 0 0 0 749064.6266 0 164976.0973 455543.3565 0 0 709963.9005 0 1767758.933 0 0 1990233.699 1793729.915 1500347.228 2055576.81 0 0 250071.0077 0 0 0 0 0 0 0 522844.7788 0 0 0 0 165479.8746 0 0 721133.2191 2255033.769 0 422231.6638 445493.554 465758.0233 6550706.662 417770.7401 0 944641.8647 0 661443.6237 650583.5497 2082629.724 684336.3078 988536.796 0 0 0 577221.4852 0 349067.3128 491897.4377 946260.7893 1116192.041 2161031.474 1849571.412 1118465.852 1823294.681 2179919.043 2515077.668 90295.86306 54100.57187 0 0 0 0 0 864624.4594 0 0 0 0 0 0 0 0 0 616534.121 444020.979 262417.9355 0 0 0 0 0 0 380681.958 0 0 698270.9361 0 0 0 0 0 0 95848.61201 851549.3732 0 0 1331216.4 1808097.742 2209094.8 2971931.576 2052836.056 1550815.975 1481060.347 1293139.032 456601.1766 349030.0222 0 386903.536 336127.8436 318585.1206 636669.4185 0 0 4604506.946 0 0 2651269.086 1703774.989 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324126.1831 544598.1812 677296.2387 0 929680.124 1001155.419 1668689.231 1253313.59 1441687.269 3628353.863 - - - - - 175.1044 92.3 4 175.1078_65.9 5071881.979 6564207.429 3985173.834 3686300.594 1310780.449 1199292.257 156657.4675 524492.733 1983384.172 1714385.796 0 687005.4187 0 0 0 1060480.076 0 234840.454 240605.3383 0 1266220.285 0 0 484956.0916 1223175.968 1757357.748 2462083.734 0 0 0 587595.7229 0 1004794.013 607333.5941 0 1691167.514 601633.176 0 367058.9907 1191174.993 0 0 4815900.936 0 1412988.564 1233862.452 4179770.562 4007137.446 6007348.068 5417454.769 3213117.628 2939632.684 865278.5404 611755.7348 4178056.408 1769558.004 0 0 0 0 0 0 0 0 0 0 2322652.87 0 2224071.174 1916356.099 241369.7972 1237058.018 659059.9472 874516.178 361920.9674 0 876400.5438 0 0 0 1128313.517 1164312.762 0 742823.5327 0 6527647.594 731626.8003 0 0 0 1568593.602 935180.7578 1388835.946 1361311.961 2788721.682 2738610.744 4363767.306 4987410.479 3762316.328 3260061.379 0 79324.5259 0 0 0 0 0 3373583.114 0 2131656.699 111927.2345 0 0 0 0 0 0 0 1797528.515 0 46811.33899 389479.6927 0 0 2742556.527 0 0 0 0 0 0 0 0 0 0 0 2039367.692 0 707418.3637 0 339022.4172 345998.5192 3162244.228 3631096.628 5067205.728 4077087.26 2968897.157 2321032.36 0 0 0 0 779600.1099 0 0 0 0 0 0 1680797.678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1480386.64 0 0 0 0 0 2266565.841 0 1824950.372 1063509.632 0 401241.8448 378879.3512 3322143.168 3242530.206 4342549.83 5512568.888 C00437;C01047 N-Acetylornithine;N2-Acetyl-L-ornithine;N5-Ethyl-L-glutamine;L-Theanine M+H;M+H Multiple InChIKey=JRLGPAXAGHMNOL-LURJTMIESA-N;NA 175.1078 65.9 2;2 175.119_93.1 852570243.4 679307340.8 511256255.9 719509112.3 719736800.1 705532643.4 145920523.5 108688397.1 178083567.8 202715367.7 266179042.7 170599158.6 398489022.8 463517873.1 227669397.2 366785469.7 166804239.7 70636884.67 191823491.4 207221398 270260476.3 560968960.8 127054666.5 144446597 680065221.9 699488838 226129832 288201907.8 378178640.6 269558866.8 254553616.1 206128686.2 155111945.8 146590801.4 288330748.9 131443850.8 306272481.6 280379138.9 108510220.3 246653152.4 330771806.4 404818203.8 358462088.9 313719433.5 740741935.6 676167862 790935101.8 772895470.7 740591876.9 628240917.5 1007889664 780851302.7 233076406.3 242150021.7 232669915.3 231063300.2 216778453.5 169295622.2 271056877.2 236416241.1 195500079.8 363725551.1 690462685.6 273860126.2 313493152.8 147579120.5 113624368.9 227915654.5 251105855.1 175797495.6 172792801.6 196764289.6 218573378.3 217772580.1 278056558 330754384.3 236289441.3 196899093.4 334225865.7 409176672 314177177.6 383423842.9 665647598.5 374588300.2 386057010.6 380428467 263066388.3 165805570.8 257926845.5 397449931.3 195717699.4 174277547.3 583406909.1 596362825.8 984014248.4 985069084.5 532380949 575651100.1 827188964.1 797553176.5 173785872.4 150889638.2 341149944.8 141876085.8 237208113 198762659.9 262756510.7 294425168.7 418236486 491356741.7 331415177.6 247690455.1 709788150.1 416505081.4 170451706.4 164762646 209045502.2 200959525.1 215639573.2 316938316.2 147288000.9 141826827.7 141580106.5 252493920.5 41034511.69 248116836.3 339045224.8 218208712.6 542027415.5 392249155.7 443391545 214373037.8 338284293.1 163722159.1 727177648.9 170407417.7 185344551.8 243979384.5 403528664.8 263387448.2 556837823.2 585469468.7 878849152.5 927975752.3 784513745.4 608313908.5 680078151 646037982.4 178527850.4 177852906.8 272059948.7 185700161.7 182933655.9 195309700 261456556.8 311176908.5 438021557.9 252199955.9 187227677 221711825.4 564274557.1 464944971 422577911.1 266330632.2 306436130 233929955.9 177275306.4 169498546.7 172574521.8 466396126.6 292137871.1 191115017.6 121719849.7 341213789.7 366022745.9 387897809.1 236038524.2 159433996.7 293719697 292142879.8 399985370.4 272632341.7 325428875.5 360835015.3 444369970.8 509823049.4 421399905.3 625581654.7 631551730.9 518322275.9 1507486534 C00062;C00792;C02385 L-Arginine;(S)-2-Amino-5-guanidinovaleric acid;L-Arg;D-Arginine;D-2-Amino-5-guanidinovaleric acid;Amino acid(Arg-);Arginine;2-Amino-5-guanidinovaleric acid M+H;M+H;M+H Multiple InChIKey=ODKSFYDXXFIFQN-BYPYZUCNSA-N;InChIKey=ODKSFYDXXFIFQN-SCSAIBSYSA-N;NA 175.119 93.1 2;2;2 175.1336_92.3 2500258.869 0 1765204.819 1685065.057 1793027.476 0 340306.732 447146.1528 432947.4245 442757.1349 634494.4333 258367.8411 0 0 0 0 319451.3284 0 365007.6403 0 469783.9656 1128414.435 0 367492.5254 1663657.78 0 479348.7087 953576.2048 0 573392.5798 0 369957.3977 293496.4512 231026.5049 0 0 763676.6675 0 0 0 0 0 872717.6272 0 1891030.089 0 0 1557922.232 1575409.146 1773037.946 2567096.532 0 0 526818.0957 0 359977.4839 0 313809.7462 0 0 0 646771.7676 0 0 0 0 226512.2495 0 0 346625.9072 317095.8494 0 476686.5693 395012.4775 362442.0614 0 445418.6846 0 0 745023.3612 810925.9606 683833.9464 0 839133.9866 738507.5586 0 0 0 506091.4481 0 416716.2334 0 1064218.849 1117553.865 2205929.629 1835781.718 1381390.298 1577934.613 1818898.869 2228846.26 333603.6825 358632.7931 0 357109.5149 0 0 391095.1072 506504.2209 0 792395.0874 608886.5575 0 0 0 423469.3501 0 0 0 0 578845.1427 380864.9996 254586.0296 0 0 0 548407.2904 657732.9201 370492.0993 0 817753.2318 0 0 0 0 0 357210.9728 493471.8073 0 761769.5848 0 988611.2245 1348242.992 2095307.411 1530805.755 1617275.635 1327218.458 1639763.773 1237558.566 395460.474 304080.6268 0 397334.9667 323425.2385 392941.893 485978.0355 0 0 0 320015.7244 433285.661 0 0 0 0 0 0 0 0 0 0 0 0 0 0 731464.4811 0 0 349114.7644 521273.5009 0 0 482496.4255 659492.2698 1067478.515 0 960756.5704 1011364.371 1429953.007 1091942.093 0 3332233.317 - - - - - 175.1336 92.3 4 175.1442_89 7967639.635 10215307.63 5596879.14 5807921.846 11318484.76 12974923.28 0 919299.7818 10104434.76 7071957.608 8630374.37 19777273.1 17677288.07 6076832.108 4082097.867 16642704.93 10285663.71 1825641.943 2827396.034 1286852.621 11672278.53 4966998.396 6519903.803 6844360.152 13646496.44 12623509.69 8282844.792 4283424.297 7056302.61 10870638.43 6758816.89 6235477.552 10210781.8 17875016.41 4006435.744 61404961.97 9272308.674 6587040.192 876436.8981 6149184.193 10289655.71 18158519.49 7596471.671 4357615.731 11867197.2 15413466.23 4611956.901 4840277.382 11199616.04 8709651.762 7840009.352 8908262.257 4552322.609 4542848.902 4024505.153 4186068.727 4920887.621 4897495.319 4331255.08 9396376.372 4014440.711 6252396.496 12940285.47 5279547.41 5118774.635 3722652.812 4711341.33 17079833.55 61210180.28 6102022.863 5238315.418 5478753.935 4970223.509 4986546.649 10213692.53 7496483.29 7233666.024 6373047.271 7866049.376 9290441.799 6600948.728 4690733.654 12143061.13 15551383.9 5643960.254 33708600.28 12507867.3 8430586.617 6029612.732 11409031.9 5713272.993 8400327.105 13577938.93 12733305.59 7669890.699 7560518.362 7808929.921 6631793.402 5310468.116 5185421.131 4546111.67 4239044.725 7042498.478 8210924.355 13284966.61 4813633.216 6753412.576 4699089.372 5031435.105 62014779.51 10571301.3 5235710.509 9655267.247 6822718.953 8848943.476 8165647.606 4864249.31 5677082.211 13771142.59 8198187.569 4197781.222 4088307.982 7148048.956 5991221.235 8851840.035 25974558.89 5225217.12 10949724.59 18938097.96 22396495.87 12175263.77 9913373.622 12194175.93 4453872.847 22089914.12 5070121.451 5277082.105 4779515.208 4833338.323 6728493.284 8193139.179 8785672.681 4977559.434 4932086.276 7117482.294 5932131.768 2618994.94 2235667.368 1056231.802 1142957.346 6177202.534 2569577.71 3418194.625 2031147.504 10771051.1 13339535.98 3258999.201 9182319.91 4221560.352 12413804.57 13263794.22 25056822.57 2632362.312 0 0 12523399.15 2924227.914 974090.807 944647.2326 13350594.97 40568960.7 9907571.995 6418655.666 8298534.592 16833513.97 34864656.76 8552475.105 7776415.482 9278641.61 12244452.62 30171019.03 9310459.744 7979107.484 9694723.955 15926329.28 8493784.27 8628568.479 2195224.39 2007054.199 5810661.701 15474055.71 - - - - - 175.1442 89 4 175.1482_13.4 2442450.591 3819619.818 1610785.631 3442858.214 333544.2693 454420.7414 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 679194.9173 0 0 0 0 0 0 0 0 0 0 0 1406435.378 0 0 0 1493814.794 0 0 982498.3031 487020.558 0 3118919.914 4701254.299 4249018.301 3067968.611 8308662.786 323290.842 325092.9467 293165.019 454219.7615 367548.9909 370440.312 337590.1324 0 340778.2467 400716.7246 0 442476.4013 0 336347.9872 389273.0816 0 0 304235.843 346047.422 382926.6786 292679.0385 328033.6846 0 0 313013.6108 382901.824 382578.4218 0 0 325670.0121 0 0 366577.907 0 0 360094.6575 274975.8374 0 273293.6196 358180.8533 451396.8637 272954.2812 1876325.013 295503.106 4708274.01 6301444.367 3038591.58 1317812.568 196947.4667 116779.6032 0 256861.2531 0 324384.8675 246244.9735 283092.0343 262096.9952 0 0 0 0 0 177748.4461 0 298005.6711 279239.9226 319670.6669 0 164101.4897 128662.8416 251384.3711 221829.7025 0 0 290274.4378 0 0 222706.5494 0 0 0 184115.5407 0 250839.4396 287136.2783 304682.1264 0 228064.5322 240840.4892 181365.5439 208628.2701 190615.7356 7772410.844 5724761.057 248443.8254 559703.8803 161186.899 149351.7885 169382.6062 163902.9303 92990.72953 199616.0495 184014.1819 0 198082.4891 210187.7928 0 145863.5454 0 0 130378.6306 0 0 0 201801.1707 125197.5773 477078.3755 0 0 0 0 0 0 0 0 121035.8157 132276.4549 0 0 38963.64076 37304.8069 81562.18009 0 174724.0651 130981.885 1817292.714 0 6777825.406 5324483.544 - - - - - 175.1482 13.4 4 175.1612_92 3110167.722 2109089.534 2338308.295 2689897.133 2089589.006 1854552.849 399867.8871 314596.0765 444807.872 446857.3202 726208.9755 270464.8688 0 0 428194.6792 971173.9316 356260.1099 0 426502.8551 576808.2306 832851.7846 1530282.793 0 328174.833 1825019.367 0 571787.8794 710276.497 4388068.629 573076.8092 605511.1312 413277.0738 298518.9324 0 0 0 769519.12 686740.2735 259871.2936 567736.799 777059.1103 1158620.409 934605.8474 0 2055380.178 0 2190558.753 2308871.33 2101436.534 2042506.56 3658442.002 3619139.867 0 622331.8002 538181.9435 0 0 398796.9242 718252.2739 0 514118.4685 1085188.506 2251031.99 0 0 333197.7404 138111.8156 0 0 224846.8228 257870.9432 0 472784.7475 477248.3842 549732.716 0 402363.6182 0 0 1114453.019 849141.2198 1043409.533 2084486.642 1016020.871 1029080.697 0 0 237881.7662 506262.6084 0 407897.2046 226354.9981 1655670.436 1601255.812 2980363.826 2917762.258 2285696.309 2050562.441 2961561.131 2863760.593 417371.5307 403304.3939 0 81823.92413 0 0 566091.2965 703113.7801 0 0 676425.3427 0 2130535.297 0 287005.1069 0 0 0 329956.8708 800628.7178 357559.9985 210094.0225 0 0 0 333416.4525 996822.6698 293842.2391 0 935142.5245 0 0 0 0 1864320.068 302333.7153 387680.5824 545936.2834 1101241.133 0 1754202.212 1634274.616 2979378.115 3001431.645 2733264.949 1995566.739 2517944.088 2355089.82 431676.5957 444168.9366 0 397249.1131 403947.4574 371401.6608 625369.2286 655248.179 1101667.35 0 369076.4859 479576.7143 0 1296245.852 0 582447.8264 0 0 0 0 307181.5233 0 0 0 0 0 855597.579 0 0 248177.5534 0 0 1129271.203 612990.7165 884721.4898 1028409.28 1225596.974 1521888.528 1276478.077 2027119.121 1914248.629 1618021.012 5282459.727 - - - - - 175.1612 92 4 175.9132_171.6 0 0 1766205.654 0 0 0 0 0 0 0 861098.9431 0 1165352.571 0 0 0 0 1035705.923 0 0 0 0 779825.4203 1105504.718 0 1484551.451 0 1676685.458 0 0 1470834.951 0 0 1448258.921 1405718.112 0 0 0 1186910.414 1835713.972 0 0 1250493.744 0 1231576.623 1862220.548 0 0 969206.2831 513910.9159 526185.4139 595479.3479 801986.2178 826399.6138 1287378.216 960107.7271 807528.8891 752365.6808 1636301.308 790030.1721 1208997.077 1205297.397 0 1858236.262 818141.7093 861607.297 838927.9194 969290.0514 1155347.326 744954.7764 806736.837 682113.6193 752908.6966 947125.523 638791.9431 1407356.555 832233.4942 1390116.878 757637.3058 0 999119.2918 1083151.612 1380133.575 1403775.236 1122872.73 2405120.035 1604143.01 5072300.822 738509.8491 1178029.166 828310.0199 1559170.891 1135574.499 1311681.254 602703.2443 597749.6098 883401.8112 188860.8791 0 438156.1048 115305.7528 0 1656996.077 999919.5262 1401466.016 1109323.208 1074893.961 2239889 2309848.298 783604.3518 1163585.905 1364240.474 0 1403813.787 2029621.048 1375774.483 2146782.278 1466171.298 2096750.019 1717879.741 1387575.293 1664027.609 1201452.164 1433989.69 904967.2232 866643.0589 1436872.374 1673449.671 846245.4629 1262163.051 844700.0615 1268151.372 1627178.819 868984.9397 1082811.416 1334383.731 2807841.444 1245642.266 956362.0709 1627595.056 775134.7496 688337.9074 0 384893.4245 213736.7358 142669.3466 215250.1275 100990.5535 625339.9173 1685632.455 1247499.61 3733265.95 2164067.58 1874002.99 1148639.57 1060655.102 1803644.8 345520.1393 1147842.941 1251697.937 1686402.607 1679094.081 831322.4534 529165.6746 1177479.902 1050355.521 2287592.987 1494777.55 2650684.692 1079092.543 1286782.548 1323833.162 1204785.122 1191125.633 1135260.679 1169416.799 797483.4016 1261882.268 1910885.141 1512616.417 1125259.087 1383793.393 994750.9175 1235433.897 1403203.194 1225589.866 1000886.046 235201.2666 188105.9722 0 1012645.074 - - - - - 175.9132 171.6 4 175.9543_17.7 267409.0393 176239.4343 113491.0063 171288.379 167685.3923 194231.4304 291336.6002 276484.909 232521.6225 240243.3616 208040.9407 0 224223.6611 265369.2419 234412.4901 229490.1067 212222.7712 245055.4812 0 195859.8277 256333.5129 224782.6803 314801.1515 277137.4803 316935.3203 318119.5497 0 256005.3431 242129.9694 221191.6538 271154.4023 289358.5701 265470.4945 226775.6197 271880.2097 308574.9362 282077.3945 218046.9252 144478.5599 138575.4354 0 0 123260.2433 0 166404.6617 0 162506.4368 140378.3214 154338.3999 226847.4906 196583.3937 220871.6125 233799.8987 285609.1144 206122.7871 0 239758.8232 238190.3283 0 250739.1354 242672.0249 243529.7382 228863.9856 417886.5561 198268.1623 217068.4856 205786.8223 226233.2034 209647.7329 228161.257 227425.3274 107283.8715 272349.9495 286701.2118 208408.7039 209066.3641 196205.7512 200771.9335 207012.571 230532.6484 172771.5723 199587.1561 190656.8224 201029.0638 212897.182 204210.6983 197673.6544 170232.7636 162699.693 223121.644 227434.0868 228097.5395 249580.3536 169623.28 215888.9356 230843.7478 237751.7939 272538.5863 241867.9312 179469.526 312947.3081 333185.5183 229825.6216 263977.4849 250785.5381 258980.8177 221438.1147 189600.7424 198844.4215 209956.6492 146256.1293 202715.9846 171753.1067 150490.0983 159639.0612 206208.6829 0 219103.1277 217778.3432 204642.2945 334761.8442 343271.3952 255616.3744 254308.3593 227164.873 132179.1296 268706.4624 188046.4652 132595.2598 165583.2009 165894.9879 194017.9329 162644.8252 181282.4871 119367.2898 217983.9239 240227.012 209045.1999 165927.9057 215223.1799 323232.5547 269658.5931 260488.8237 245728.0041 282454.2846 259251.5266 247042.0974 258623.842 286277.0599 281335.7261 251433.4029 298125.5558 298507.5484 288249.908 278842.2449 278201.9833 271811.9443 253583.6465 229971.7693 337761.5228 283069.0246 249045.9495 258111.1063 223164.9314 231607.0834 271162.323 264756.4895 305115.2003 325746.5997 217955.0913 152803.4268 138942.889 0 154576.504 161875.8958 147551.4682 153954.9618 157326.7918 192624.5402 157553.1794 160291.7675 145802.0827 149517.589 158187.0062 148518.2954 188467.3733 169581.557 168258.6226 162579.0429 152598.6835 165538.7539 - - - - - 175.9543 17.7 4 175.9555_103.7 412908.2016 242382.0929 187324.043 0 424522.8409 0 0 0 0 0 264953.6283 0 0 0 0 568485.0657 1480992.599 1210443.042 0 0 0 0 0 989420.1388 0 0 0 0 0 0 0 0 0 207889.9911 991315.7101 0 0 0 0 0 447918.6144 0 935887.6061 0 0 0 827231.1315 0 0 0 0 0 546780.4042 0 631277.8076 0 319491.7313 674284.4198 0 0 824592.3787 0 0 3390682.546 671638.9114 331794.127 440053.8788 610159.5265 432067.4655 418184.9486 429288.5897 300104.5659 368671.0487 419098.3436 330760.1138 0 340918.9859 361321.2071 360171.897 432812.7931 742934.2711 0 0 424634.1445 506599.23 0 421444.6345 372858.9851 358044.8918 0 385083.7771 597282.5312 345071.1137 0 0 0 0 0 226440.8658 0 163421.7464 129830.1188 909972.6694 0 694033.463 0 0 0 0 0 378393.7086 0 0 0 0 1801799.363 0 645776.4912 585905.2021 0 175559.9109 267459.9908 0 960098.1873 367846.3405 693987.0394 269934.4165 0 0 0 0 915286.3146 873826.9576 745632.6634 0 54841.38392 452155.9133 0 586071.3772 0 0 895866.7813 195275.1302 0 0 435570.4609 0 0 130637.0763 539440.7009 660016.3181 384892.7704 68161.68971 1222244.047 863969.1664 774284.0154 594456.9599 1862244.039 640933.226 0 0 0 0 0 0 0 0 509209.0456 218743.0639 1214634.793 0 0 0 884714.983 0 0 0 0 0 0 0 0 0 308808.2527 0 0 0 0 0 0 0 - - - - - 175.9555 103.7 4 175.9601_105.6 0 0 0 0 0 0 0 0 0 0 916122.9075 629726.7403 0 623666.2411 0 0 0 408951.504 327624.1215 0 365037.3608 0 363775.8359 0 0 566147.3985 293436.3057 0 360570.6245 0 0 345689.5568 0 619934.0916 754659.5564 0 317317.3252 333904.744 497634.8608 0 0 0 0 0 27183.16589 0 0 0 0 0 0 0 327975.9869 673212.5841 0 0 189737.1612 411664.1151 551064.4461 261582.5379 454037.2626 611413.3764 0 1085630.392 443612.4814 682711.5245 693345.6378 0 446212.0936 0 524806.3272 892319.5296 0 556200.8266 469946.2785 394994.7768 841602.5297 387385.357 607961.1675 633285.0369 410724.3336 993811.9475 426471.5928 219538.4356 424952.7183 376173.921 597573.3403 308703.496 286990.0516 372342.6573 418661.2496 583696.3502 493422.4494 356138.231 0 0 95055.11651 54855.30242 300173.8399 0 454063.8209 414887.7503 0 0 370969.0614 575120.9252 895052.3374 0 0 500148.5301 533391.3489 419448.5959 757273.1918 950277.3812 1093625.809 0 482554.064 412556.482 0 276058.8561 302070.8025 294339.737 0 547861.1443 434209.9058 554913.6336 307714.0227 0 352712.3321 0 706507.7262 466996.3858 393891.5053 464601.1368 562108.9141 433020.3318 408476.5505 561272.5048 478110.7987 0 274270.9995 248148.2521 236450.8103 143118.7236 0 0 0 0 361925.8983 390181.2923 0 352321.7357 487466.1591 482694.9747 475551.1509 422449.5911 427287.6791 662182.8933 446413.5334 419320.93 373649.8215 0 0 0 0 592186.9437 462544.5337 373928.606 420036.9047 425838.8551 0 344594.9124 0 410360.4911 0 0 623971.2316 416212.3518 0 411407.4185 0 399795.3181 0 313093.4494 600561.1745 427589.9927 359837.5099 278555.778 0 0 333078.4734 - - - - - 175.9601 105.6 4 175.9687_168.4 548013.735 797060.7122 935791.0557 1720674.245 796081.9477 917490.7484 0 0 0 0 336194.0906 869345.781 1056061.194 0 0 0 0 753310.3606 0 0 0 0 1186269.661 0 0 733994.5666 1191234.759 0 0 0 0 1218343.54 0 1263616.851 0 0 0 0 1448228.93 0 0 0 0 0 989452.0919 0 1453358.127 910577.6061 485186.0811 2289472.431 942597.3429 2143915.048 1093964.454 707096.4057 0 891917.7989 0 290555.1155 0 828852.4584 905816.6285 0 0 1524039.101 1335285.835 1280573.593 1350600.12 0 1036266.898 0 977515.7879 1676231.65 980531.1382 344091.2217 1237479.185 1117669.179 1165589.09 860819.6853 1225674.312 0 0 0 826466.9026 1177782.652 1139911.203 1120765.06 1127824.311 718309.6382 630545.2795 0 1200928.047 1025625.335 891494.0393 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547256.7639 1296297.96 945597.3582 586085.0516 1544528.956 882368.8603 652861.0371 1355552.054 747417.5786 925986.1178 1265534.273 2118247.793 2021044.921 1670444.755 1472048.496 947959.4971 597050.9744 938324.4171 515471.0937 1194636.878 419920.5106 0 0 452360.9725 355381.9913 251184.4427 1244531.12 1088803.553 925583.2304 685310.759 2151207.562 787595.2872 958666.293 1906000.069 850982.475 1921061.909 2544012.564 1314678.166 2427757.762 1055191.011 1306027.149 1045216.479 1012494.307 1742403.663 946835.0603 1509580.226 966702.6089 1256205.991 2666733.767 317270.905 1403906.135 1071768.668 1156299.863 734319.7256 605353.3242 523072.6978 1058730.265 1351526.873 959958.6841 1139858.929 891924.7426 1089318.212 1311195.601 959180.5816 866975.4441 1020511.356 1218307.216 1784881.386 385094.7587 459753.316 573474.4678 699063.0517 327589.0179 277455.8552 1841904.288 2280444.16 857005.6428 812516.4528 1955278.511 1804139.146 2153485.079 2492837.565 787705.7785 578672.3147 832588.9631 622226.5251 550512.3073 426154.3476 1598866.816 956602.9352 753969.232 933743.2919 1144543.67 625395.9087 1278601.474 1606372.413 704330.4566 2731430.475 782638.7805 1660305.73 1016354.87 605580.6315 750887.3606 678602.9872 659182.4622 724020.7163 1667186.618 968770.5496 1595132.58 599439.9981 1848003.627 1768008.325 1805502.595 406220.6825 1493264.515 1678907.2 160862.4306 228247.0643 316987.1533 323306.7051 490741.6535 458778.611 557088.841 1804344.025 1287025.079 1399159.681 1225506.215 827953.4465 1391015.713 2163859.356 1381514.622 653972.1311 1828052.864 796105.539 1366914.517 1079974.69 574750.2317 731649.9144 721582.5379 2518438.578 1568531.103 2020150.803 1016499.754 889775.8671 1065411.33 484311.2383 1363331.04 1643955.996 2159208.227 1369465.861 816651.022 1062359.843 471794.5881 1102999.251 3173376.577 677705.467 692517.0609 1516707.672 586974.9614 819858.4723 904209.5976 518959.9488 464078.498 557816.3965 539796.1274 - - - - - 175.9805 235.1 4 175.9805_291.1 2114519.666 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882302.8036 2785461.907 1514613.241 2762983.033 2703116.259 2008922.601 255059.4362 285567.8982 753819.7833 450177.7304 501760.8677 177543.5184 2257463.887 3034962.18 1785904.491 2544769.441 993132.4776 2935079.704 1903338.746 2084973.225 2493712.306 1000154.658 1811006.473 2357760.189 1605718.952 2124511.729 1609162.479 1053088.695 2364154.471 2991592.395 2554152.115 2188390.292 3341541.827 2376432.638 3061187.403 1586139.538 2868819.534 1997364.142 2725103.508 2156117.783 1632045.152 1312011.222 2030355.98 2465760.547 2291998.665 2085868.439 3131174.939 2288083.297 1542448.827 2235214.253 2899439.678 2810544.322 2031229.162 1797285.975 168007.7248 137493.8829 115346.3281 192944.3413 640864.5161 491703.0333 1158565.174 3102795.616 2470220.816 2351410.216 978221.9055 2147279.503 2083532.625 2170493.503 2325221.877 1317497.791 2243926.207 3010138.161 2424950.417 3246793.799 1806479.531 2220092.856 2058684.364 2930737.651 2298268.818 2486564.953 2152939.737 2635063.473 1738800.787 1879342.233 1538533.08 1644634.548 2570046.524 3083711.262 2820482.82 2351902.943 2456050.337 1473510.009 2438416.618 1709125.107 2181624.991 1810681.479 1151424.847 2005322.233 2691893.435 614657.4321 635905.4989 326078.8223 540140.1942 - - - - - 175.9805 291.1 4 175.9899_183.2 1354628.474 2015417.288 1260826.282 1145734.882 0 0 0 0 1024316.713 0 968736.8889 1367495.938 1021149.693 0 0 0 0 906255.4136 0 1058460.135 1408753.644 0 366299.062 0 0 969757.393 2777949.677 1326684.178 674627.8156 0 1174232.894 1663633.255 869869.5 2048058.876 1441721.127 1194952.713 0 0 897023.3743 1152497.418 0 0 0 0 1364867.284 1058935.649 1927143.688 2771605.619 3038655.501 2128349.84 1771110.74 2117000.219 1563166.524 847157.1442 1358960.314 2684908.662 1269509.104 1976734.269 1385873.165 1706630.831 2672635.905 0 0 431260.2127 1249615.441 991966.422 970022.8848 430610.2623 2089883.764 0 1339678.055 964338.3881 1595853.418 1086238.098 754986.3417 827037.9357 1576039.418 579623.4623 1751290.414 701250.3831 1937531.661 866195.0786 1508249.664 1344451.87 1311035.166 2366520.706 1143504.506 1495477.584 1043259.927 830235.5022 1078558.878 904749.3173 1116824.118 1225455.193 1265167.798 1351166.839 2055275.484 898370.9089 1305265.84 981289.3753 852649.9248 859720.7542 0 2309040.41 1664779.469 1168972.644 1202905.181 2058367.517 821777.7664 3376205.622 2073761.479 821153.1536 1242123.42 957343.9263 1577732.738 951540.7922 1532302.512 1217685.445 837500.1265 1065370.595 858503.4309 1028978.785 988473.2618 860874.4129 1261171.591 1473369.512 1002605.686 2364255.396 1456109.827 2317824.447 1897575.62 1836054.339 3577275.809 2215997.452 2340873.834 1197093.652 779158.0183 1452836.486 1004285.592 1599862.276 894509.0557 1205013.809 1147349.624 1428792.532 1634736.77 704354.7874 1035890.123 1325935.242 1425916.769 1139663.871 1377011.206 2286697.134 1297052.815 1793282.017 1914505.287 1438365.553 819154.4888 1346972.577 1569215.863 1144582.398 962316.2517 1311489.451 0 1445534.637 0 1421606.238 1369987.114 1585538.333 590290.6977 1637787.127 2285638.093 1546363.135 1667550.158 1373517.377 806406.1911 1876107.928 1032094.165 1069092.984 1450766.131 1311660.976 1498727.936 1238357.657 763290.7903 3296547.138 1815750.216 2023668.04 1113385.887 1139154.903 1191194.43 1767526.827 1541725.624 - - - - - 175.9899 183.2 4 175.9899_236.9 1762519.582 1534410.72 1366104.556 855040.0286 0 0 0 0 2193496.001 0 1735196.702 1706936.103 1472226.719 0 1817001.003 1287409.873 0 886504.0371 0 0 1583281.534 0 1084698.705 0 0 968469.0088 2976221.986 1223249.304 0 0 1295857.284 1448927.93 1354006.183 2194278.35 1004000.335 1895225.299 0 726610.623 0 1808786.441 0 0 0 0 1594444.841 1211764.25 1000142.215 929056.7261 2400206.793 1699353.669 1128674.273 1487597.673 1534727.366 1635490.851 629703.1846 2118576.839 2227130.734 1641465.648 1780853.053 1842135.525 2320842.346 0 0 214154.9007 523689.1666 322066.3113 1500517.541 518326.4592 3880038.249 0 1878348.032 912903.5091 1645170.089 1866809.856 841286.2175 1168774.26 1387895.142 3199660.713 2307339.44 1810003.612 2169089.9 1393214.357 1181067.766 1292793.441 1220600.836 1466588.152 1114206.13 1090951.442 1335834.479 898848.4632 1434802.502 739730.795 943812.9223 1024754.793 1375699.37 1182604.286 1766995.487 1293405.388 682526.7105 798459.5545 1653171.947 1648180.785 0 1802208.147 1353262.361 920700.6483 1070296.933 899051.8338 780876.9952 1840144.53 2100231.842 695139.302 1156878.211 1417821.284 2786906.924 2630964.209 1458401.463 1318274.918 438337.9438 1185792.952 1836271.734 2133576.307 879380.3037 1194070.219 1085037.428 1651508.828 1252953.582 1211058.12 1043389.089 2380066.144 1339146.588 2740834.122 1862395.819 2642947.268 720857.8291 2265792.511 1598976.556 1273885.98 893655.1129 1398081.209 1074175.14 843788.5824 2195669.713 2622141.438 3183302.099 2314207.618 1369690.989 1209654.916 2878349.284 2474140.544 728683.0549 1970533.195 2957147.142 1676582.288 1033681.237 1138090.239 906833.0896 0 2071040.877 1697959.788 493337.5281 522383.6789 0 567317.6876 0 517873.7614 865753.306 2508913.806 2691261.998 898559.3245 1534234.823 1564492.363 2645742.94 1252458.67 917246.5615 729798.097 962198.4798 1684811.113 922544.1724 485772.0237 909479.0759 1153175.811 1138487.568 3167559.438 1580700.605 2165550.149 1674670.266 1751934.195 1613329.351 1154723.006 1854199.013 - - - - - 175.9899 236.9 4 176.005_43.3 0 2727102.085 0 0 0 0 0 0 0 0 736630.2809 959570.0761 0 0 0 0 1588888.969 553432.5446 1565521.762 0 1758596.541 1626092.712 0 0 485365.9752 0 0 2733271.164 432814.247 0 0 0 891184.946 0 0 0 0 0 674361.9317 0 0 0 1620274.776 0 80658.75014 0 0 0 5338816.491 4335424.918 0 0 729418.3831 596821.4014 770300.7339 1353714.736 679253.5561 928996.7746 6219440.714 825819.7913 882457.9149 3826932.85 0 532720.831 572239.4058 624649.7547 545980.3574 1071832.56 1237776.582 2678472.002 0 742057.0269 641386.7727 533819.9631 1633916.423 0 0 914803.261 532878.4145 0 1164405.565 0 830671.1979 645680.7084 1697102.769 4225182.454 774115.7326 589840.2975 1256163.501 459966.4001 372842.1407 642849.1888 1058402.218 756448.8517 0 0 4726857.875 4422718.782 0 0 682942.2325 546067.6149 0 0 890142.209 714835.9083 0 609213.7673 1389628.242 0 6608702.053 0 1144740.717 2563783.118 824920.4987 607815.7983 2440690.913 1579567.057 356033.9507 416816.7975 518835.0153 780013.3109 567516.9555 1062285.137 2608534.639 762757.2037 444231.8508 0 1251512.333 2639156.194 665240.352 952069.3082 1535930.811 411206.8948 1037774.012 682375.4974 653515.3033 1032935.536 1071430.059 934177.056 564356.7838 474941.6836 0 0 4770884.854 3702777.106 0 0 503721.5683 491847.8029 1028956.431 675219.7552 1293709.796 572885.1437 407660.618 0 3691704.888 0 1054673.723 1339062.346 896660.9758 724698.0203 0 0 0 580497.6245 679737.3061 509476.4048 540895.6208 976806.1038 4529180.597 0 0 788183.4103 0 0 784456.9671 267447.6508 0 1017225.957 0 1780618.266 0 0 2304055.689 587499.7568 491039.2485 0 0 4155347.327 0 - - - - - 176.005 43.3 4 176.0086_63.3 2858320.568 13465904.8 5898438.917 5719227.972 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4877052.985 5140280.607 10794180.14 11099789.43 4438799.322 4338087.142 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4429004.57 3988633.632 10296464.5 10453073.51 4149960.917 3632356.525 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4028570.103 3815994.739 11080278.59 10943913.51 5056646.866 4574588.453 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4700321.704 4293426.48 12199691.06 0 - - - - - 176.0086 63.3 4 176.0294_61.3 7921418.764 6432615.822 6873309.874 7355049.948 1533367.564 1659596.672 262123.5232 948985.539 2141211.321 1771141.234 1246597.746 608986.1802 457441.5754 1059905.275 849023.2604 568875.6708 1029741.629 884906.993 925925.1102 552163.0305 851818.0019 814799.1124 1013969.391 616406.413 1566498.555 1757989.983 545836.2421 430946.0454 437152.5866 0 313912.9739 567751.7331 1439885.403 557085.2563 348945.1949 428712.8413 1412798.705 776253.1116 252649.8818 653473.2001 2410912.359 1421814.228 0 963730.9287 1812921.397 2320733.834 7525661.508 7402251.88 6998872.445 7067262.935 7341785.079 7443534.12 461235.0124 894420.5481 676291.7952 942131.9764 331655.1845 236284.4848 311430.5525 450712.9516 1367570.919 0 0 226991.2526 1180210.575 818809.9406 2653963.129 574485.9299 1047195.506 0 2442955.9 2415869.513 420479.5052 375202.5986 1076008.747 573216.3094 1121067.691 294044.7074 1454638.959 630725.6927 1059027.573 0 3477941.134 677052.431 925833.9135 1434784.903 1870295.574 309771.6846 1130569.145 2190120.196 1164105.309 1002089.479 1544931.786 1860470.627 6986316.106 7087433.584 7006695.382 6721234.512 7665932.194 7267283.805 593653.3187 639154.8843 884625.3594 209385.5671 643989.9512 1578760.748 462166.7196 0 1096399.372 1251345.217 2793891.116 2943494.648 1777033.101 2151589.068 528890.4861 217970.4214 0 906866.9408 690659.3167 5297663.406 533571.8539 783788.4225 420312.0843 365481.0258 1050549.344 1035851.335 1132021.57 681524.5875 927762.9711 1556260.85 858228.4285 1268736.674 387752.9168 1366838.902 646305.2141 631716.711 250586.2972 673294.0623 652116.0549 503437.064 1779797.729 2109885.785 7077456.099 7031109.384 6851332.736 4962089.136 6551349.268 6296323.207 470019.6133 455557.4415 994936.5696 879376.5957 477825.4842 722528.0648 2592886.582 1218812.466 421167.7962 745327.2286 469489.0882 725517.7819 2261307.549 1141675.618 799226.7827 418985.6394 0 2234917.506 2793511.922 715630.0473 445717.6926 413504.9881 0 1874941.971 0 445669.4088 0 1134366.891 1078653.418 421783.8609 1621809.706 1077142.614 769469.6938 810701.0256 704497.3672 814310.6821 1523528.157 908035.9747 1609092.604 6125376.123 6044451.386 5523966.4 10709294.73 C00430 5-Aminolevulinate;5-Amino-4-oxopentanoate;5-Amino-4-oxovaleric acid M+2Na-H Unique InChIKey=ZGXJTSGNIOSYLO-UHFFFAOYSA-N 176.0294 61.3 1 176.0403_69.3 15631244.84 29271555.14 15364015.29 15306858.91 46752681.37 46273217.43 28355051.1 36653695.1 39222350.86 34322207.75 41505345.32 51417519.76 53654493.55 54793995.28 34056340.22 49881661.91 36530084.71 31427762.46 47861552.46 39585591.64 52265067.82 45429885.62 36737123.83 45250312.24 44993595.15 45081241.09 35345141.1 61882462.51 47065483.35 39310921.12 38608621.06 36703958.9 45058414.24 47752408.09 43050519.03 51471974.52 83749494.93 49502400.81 39054216.19 56197486.14 34700651.07 56515391.89 39483473.28 43256562.79 49887755.28 47548821.19 15675437.98 15124254.37 32260937.6 27291018.92 12104367.09 12773925.56 36066664.6 37225572.67 45873693.93 49867679.02 33462467.62 35140265.14 36238570.98 52872203.27 39444631.21 51809839.38 63159183.87 35473931.51 41257687.44 35514159.89 40707473.59 53536911.47 36891731.5 50288668.58 51679441.79 33202099.13 37172423.9 37806831.53 41861307.74 68418623.21 42171551.2 45636975.63 49432486.1 45379014.54 40857003.33 35540827.28 73791694.48 55951301.12 59506311.37 38484015.36 41455974.95 37409635.47 33026912.43 45111060.14 49414203.7 41167385.04 45802408.6 44619289.03 12084918.63 12351691.41 27148634.29 24650367.46 15033430.26 14231554.58 35428732.29 34333239 73609935.52 59799040.72 45648802.15 39659391.38 45866417.95 47734904.2 49048275.71 72355666.11 54155771.7 34642474.02 56464322.61 53052275.16 46071932.86 33337317.9 40737116.61 41838993.64 45323439.31 49274249.91 35034162.48 35420322.98 45018292.82 45899659.49 21775505.76 41286538.07 39157425.9 51841837.72 51133259.85 44353461.75 42950813.06 46118091.8 47471254.54 32320746.43 59425655.56 40919729.94 37883093.84 40339043.47 42901001.51 44382329.39 42790307.11 42315717.37 13783459 13439947.5 25001790.12 23863050.97 15546652.25 15409718.13 36943904.04 39178760.97 65482357.08 44677732.04 41214599.27 35719180.1 42232295.9 44274024.17 51349760.88 50258550.06 44583968.71 47803623.82 33994820.16 54982010.83 26946098.14 30490098.62 22058890.06 53432037.7 53635893.37 37429354.84 36991846.75 45452041.25 44899241.11 41813771.12 43396852.13 45037114.52 57828991.72 48313497.37 44434621.2 50122893.48 36427735.44 46380589.07 57299957.82 50041328.27 49226325.84 61635544.1 49739379.98 46291000.4 47056534.93 15749345.76 15841513.97 26034217.59 24643156.48 C18895 Sulfometuron M+2H Unique NA 176.0403 69.3 4 176.0605_74.6 442808.5021 0 0 0 2026015.571 2447432.093 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7540534.635 1861051.829 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4543348.946 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5469874.461 5409038.633 4403046.185 0 0 0 0 0 0 0 0 0 0 651772.8189 0 0 0 0 0 9740065.996 852211.3443 516592.9332 0 0 0 0 0 0 542867.4798 852822.3517 0 0 7473848.622 0 0 0 0 1045663.586 0 0 0 0 0 0 0 0 0 0 3122617.268 3549673.011 0 9532191.484 3860677.095 0 0 0 189436.1218 1101906.952 0 0 524899.2202 0 11957762.91 0 0 0 5908404.429 0 2476989.987 1278835.798 0 0 0 859170.7745 0 896169.4652 1052930.312 1764750.931 0 0 0 1364834.702 2683665.39 0 1726021.675 0 0 0 0 0 0 0 0 3457272.555 0 1737937.201 1511081.925 1029319.13 0 0 0 2608470.093 0 1866922.849 0 0 0 977107.0728 0 0 0 0 0 0 1982672.664 868219.6613 870137.0406 844258.1772 1111197.758 C07224;C11268 Milrinone;Biapenem M+H-2H2O;M+2H Multiple InChIKey=PZRHRDRVRGEVNW-UHFFFAOYSA-N;NA 176.0605 74.6 4;4 176.0667_59.9 12809724.66 12312056.17 5124646.423 6337560.241 0 0 0 0 1505607.614 0 0 0 636611.505 0 0 0 0 0 0 0 0 309102.9799 431945.8604 0 798216.4269 73049.33491 3203327.511 0 0 0 0 0 2272080.517 0 0 0 0 0 0 0 0 0 0 0 393715.8832 0 7254498.197 7975005.739 13550252.28 11953365.48 7518038.343 7239464.325 824141.4091 2161655.269 14178834.73 0 2901639.258 0 0 0 2288926.322 0 0 6058560.793 1164851.429 2991721.771 1054705.535 1907796.844 3414162.583 0 1252009.515 686280.8691 1278877.121 839982.2909 1088123.706 3037037.849 1245470.55 1290201.084 3119825.128 3411069.156 3492906.709 1167701.86 3252139.227 3352229.131 1231166.035 1092599.237 3480623.614 1104538.061 788855.1409 1062221.19 1290953.904 1884877.858 951499.3146 1102140.388 7190723.246 7418784.348 10372818.46 10846152.66 5864596.231 6343578.056 707180.5165 846584.0111 3438579.833 1010143.487 4201301.469 2329789.414 2750467.301 0 1395794.069 10488412.24 963707.7893 824816.2288 3452071.677 1264648.323 1563708.127 2336544.431 1413205.781 2104526.499 1878472.204 2007213.381 592938.848 2183083.913 621606.3314 1259568.997 9010236.888 2479516.582 1228479.913 0 5468315.245 3981360.619 2657487.929 1500970.403 1102315.934 2486522.936 1243260.522 918563.3361 20570477.68 964812.6807 1148481.279 689664.3006 651468.6585 951515.126 7163892.28 6647028.654 9532019.447 11258344.36 7517814.794 5821733.426 60986.09859 0 4068969.001 977356.3159 828548.6292 661686.5329 269674.1678 547352.9458 2497988.09 0 3721692.615 4688542.154 2547636.768 235035.3438 0 0 0 3125164.568 1087545.982 1786395.444 0 511468.8199 1431792.425 1029055.13 539037.9656 370876.1021 3602851.498 4887115.609 815100.8116 616062.0288 0 1676965.447 0 1959687.298 0 10353352.66 840612.2298 0 184686.5873 7692163.504 8606140.282 12410817.13 16505891.45 C03139 N-Amidino-L-aspartate;N-Amidino-L-aspartic acid;Guanidinosuccinic acid M+H Unique InChIKey=VVHOUVWJCQOYGG-REOHCLBHSA-N 176.0667 59.9 3 176.0682_120.6 0 405994.9232 0 329174.6297 2513205.375 2415787.776 0 1281272.463 793836.2999 2646346.063 1996447.051 1287588.434 2046532.894 0 0 0 0 0 1109529.9 0 1474849.833 2339461.022 1034840.433 398035.955 1448291.352 1963261.198 0 0 0 0 0 2219478.815 334131.3707 721819.844 432028.1195 0 0 1209077.525 998225.3873 1329703.547 0 0 0 0 0 1495590.106 395333.0255 201221.9217 0 139925.5464 0 0 0 651239.9028 0 0 0 0 0 0 0 0 0 0 610844.7047 0 575818.0535 1018021.666 0 0 724640.4539 1186704.694 704151.9003 560816.0338 941805.7452 1913267.653 0 0 0 0 0 0 0 0 0 0 0 865848.807 1041291.077 2962227.555 742832.406 1709146.759 2683634.059 0 0 0 0 0 0 0 522245.3498 573944.5704 2149622.108 0 1584982.111 1564575.135 1702848.018 0 0 0 0 0 0 0 0 0 0 908892.3827 655929.044 250064.6098 331758.7166 304267.2565 1377231.432 1459811.738 1691260.99 3018896.79 1052094.996 0 0 0 0 0 0 1451663.117 0 1003053.212 1558591.722 898313.9733 2130218.408 1335607.473 1326254.644 0 0 0 0 0 0 0 446296.423 438406.3657 1623299.895 0 569941.0628 604616.548 1597545.702 0 0 0 0 0 2753281.33 1319783.973 0 0 0 1398420.41 0 454733.7309 392352.4957 0 0 0 0 0 0 0 2292565.881 1181929.005 1755134.117 1177270.653 0 0 0 0 0 0 1026939.438 0 0 273836.1559 0 C19043 Allidochlor M_[+3] Unique NA 176.0682 120.6 2 176.0918_11.7 0 0 0 3160298.948 1189126.31 1310082.598 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4269069.11 4984957.476 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1411532.72 4604133.124 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178746.9091 6706875.16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2121985.611 0 0 0 0 0 0 0 0 0 0 0 0 0 4639141.435 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6397396.725 5658046.389 0 0 0 236506.1116 0 233911.2717 228875.1857 222305.3982 230753.0541 226656.7623 227691.4991 225785.4231 227535.8414 235381.7641 232300.3434 8350297.655 219646.3172 235579.9912 235600.2869 222580.4221 228783.253 220451.2654 211934.8105 224294.033 0 226087.6226 230521.5455 206152.0834 235695.7455 235758.1806 233482.654 234938.6126 233923.8275 595264.2044 238147.5695 239604.9041 0 232905.2585 232298.4514 228616.8455 237738.9035 235565.1994 220891.9229 226441.1634 227762.878 233337.6601 238888.9646 232927.2742 357650.7263 C10851;C10898 Calystegin B2;Calystegine B2;2-Benzimidazolylguanidine M+H;M+H Multiple InChIKey=FXFBVZOJVHCEDO-UHFFFAOYNA-N;NA 176.0918 11.7 3;3 176.103_81.3 202042219.8 161142484.4 145538807.2 140452623.5 22634130.18 31245691.64 4159878.068 4289203.938 9551551.931 6921176.103 12608415.32 8718276.881 21979351.26 4233828.214 6339929.448 12663872.22 6719484.201 2254927.706 5377525.708 4190249.976 9631411.889 14089677.13 6225654.852 5529359.647 26440618.68 23625821.92 8140224.284 6603000.055 11413557.33 3935438.716 5982409.768 3934025.951 9503186.297 8386646.821 6895295.247 7003190.262 13461038.05 9436895.892 5735583.65 6059204.123 8045034.928 9326290.425 7129838.658 9616568.864 27899079.77 30487012.69 137791014.7 135539244.6 141351203.1 169639406.1 171442380.8 171898854.5 13030930.99 16184513.22 9657764.732 13714159.23 12197092.71 6812934.837 7452220.213 11754528.9 9013072.979 12525825.35 22308193.84 10738472.91 10259556.8 5917697.138 4156642.872 10618342.22 12597613.76 8668521.45 8888420.599 3665265.997 12953066.46 12615851.99 8599739.354 13109218.81 6725612.561 9324486.874 6152747.312 11556388.83 8857355.684 5377488.381 14741491.25 14854157.89 8889251.191 42574262.31 7291230.113 6007124.585 6693271.656 9315774.118 5319503.989 11508043.74 27552174.4 32515612.2 151388465.3 153894207.4 148912319.7 159492738.8 170734847.4 162027462.7 10940655.92 9080614.894 12020466.51 2865948.485 30897817.4 5893465.704 5806713.527 3941228.219 6417339.898 9984945.201 20451687.05 3523675.606 11296036.56 18500192.45 4768608.411 6190244.847 7429891.134 7876474.658 10476054.12 9213408.884 8693865.406 7079801.091 5594355.266 5673910.347 17194775.65 15833146.33 5159845.873 12899006.54 25342656.46 43662704.64 6782130.481 7374335.736 14683171.19 1686603.411 23337657.96 4300387.135 2723797.147 10409155.23 12050547.68 3281764.625 36592697.3 29032731.88 152880815.3 150885703.1 159603495.3 106385160.2 117580799 118991356.2 9193700.218 8946133.475 7809663.83 4323950.654 5507713.731 4930948.575 9247495.632 7965022.481 10357149.42 14244512.15 10508637.92 11569925.35 10684372.85 16940128.67 13227511.17 14348043.2 10204581.18 11191832.65 10793056.38 10000399.18 9077542.052 12764427.19 11885040.74 11076541.42 7646586.356 10107848.47 19311877.62 12449781.75 10120774.68 11343839.87 10635027.03 13374881.92 18101071.55 14275908.21 10147369.54 13215909.58 13851633.19 20903588.63 22535796.43 116723735.2 114956993.8 112081452 275568778.7 C00327 L-Citrulline;2-Amino-5-ureidovaleric acid;Citrulline M+H Unique InChIKey=RHGKLRLOHDJJDR-BYPYZUCNSA-N 176.103 81.3 1 176.116_92 12671857.47 10090453.77 10817250.87 13029306.46 8788278.549 8503376.692 2006331.152 1666778.007 2253388.213 2646846.016 3407400.087 1941934.597 5107826.849 5743433.657 2874157.686 5004420.933 1901000.472 1130625.23 2467193.873 2766028.417 3597781.04 7299381.221 1506308.409 1950025.828 8305837.678 8239445.515 2919097.979 3929578.545 5140391.195 3391268.228 3301300.468 2712863.945 1683475.702 1685864.636 3750337.439 1274779.648 4036904.143 3655899.34 1491778.604 3120184.971 4450256.157 5409970.845 4524201.086 4045753.732 9925963.512 8284578.79 10744174.7 10975154.88 9746974.732 10336336 13823159.39 13730334.76 2972816.943 3214117.234 3022588.102 2928547.09 2756916.565 2440305.867 3504120.591 2985003.238 2697660.706 4944147.748 9171725.831 3668867.651 3917779.448 2423203.388 1358711.249 2389630.145 2917237.581 1899298.434 2028115.189 2087532.338 2970382.372 2902946.462 3755363.016 4032319.421 2956913.828 2569775.395 4559570.677 5657052.729 4274438.702 5176160.917 9041870.553 5005180.925 5067361.943 4824889.618 3218840.767 2005954.501 3403214.931 5218410.175 2459375.627 1724619.543 7484231.312 7760133.512 13580809.82 12882354.11 8444002.405 8391321.348 11906748.52 11369436.21 2182613.25 2014913.652 4492692.935 1262213.724 2945820.411 2363793.223 3209254.65 3595074.71 6035522.411 6761695.838 4449258.952 3416079.304 9394813.799 5573757.753 2037274.558 2128689.618 2605399.91 2384582.838 2636225.212 4146603.749 2047038.506 1911527.7 1517640.727 3326156.677 256354.4811 3175097.084 4627201.504 2789947.312 7454561.549 4823930.796 5846180.684 2797360.986 4382046.761 2089048.789 9977762.236 2260428.583 2380208.377 3259200.239 5382236.254 3467178.452 7772487.939 8102296.242 12664196.41 12761021.74 11554635.79 8561105.132 9845136.846 9489949.433 2375241.421 2326995.069 3455280.958 2394711.984 2335459.554 2309889.375 3215567.098 4025550.321 5652298.384 3058516.41 2400076.34 2818417.974 7914665.436 6258542.24 5296680.743 3129883.688 3522042.311 2737616.817 2028034.313 2209171.864 2240997.634 6047827.238 3749048.203 2268104.736 1468811.145 4680539.925 4931940.825 5082520.808 2945248.637 1947024.959 5478730.971 3652015.985 5305627.677 3467232.222 4462882.143 4622045.235 5850534.712 6769650.821 5865498.261 9116179.924 8903279.201 7479342.957 21401182.95 C00062;C00792;C02385 L-Arginine;(S)-2-Amino-5-guanidinovaleric acid;L-Arg;D-Arginine;D-2-Amino-5-guanidinovaleric acid;Amino acid(Arg-);Arginine;2-Amino-5-guanidinovaleric acid M_[+2];M_[+2];M_[+2] Multiple InChIKey=ODKSFYDXXFIFQN-BYPYZUCNSA-N;InChIKey=ODKSFYDXXFIFQN-SCSAIBSYSA-N;NA 176.116 92 2;2;2 176.1224_91.5 54767158.01 44824755.5 39934794.97 55850523.48 41787348.33 41114487.42 9976161.451 8259149.444 11399304.46 13009028.58 17242448.33 10193340.2 24835908.96 27600777.97 14644223.61 23915760.87 9625708.173 5940291.086 12337046.64 13445210.2 17435016.88 35863408.07 7852117.108 9771894.66 39907343.13 41024951.4 14611717.16 18739299.73 24515487.01 16874059.09 16103082.9 13188977.46 8772322.611 8823312.087 18542408.46 6821011.054 19644037.75 18202094.29 7732770.384 15195527.67 21623536.11 26715826.14 22444016.19 19470465.38 47398705.48 40621827.57 51638073.27 50008099.87 47234010.81 43076469.32 63524830.01 62870684.83 15006723.71 15695476.85 14982744.93 14894094.04 14367289.88 12072119.62 17327798 15259956.05 13652043.5 23294253.86 43373303.55 18474476.02 18784397.28 11981565.69 7252868.713 11839471.5 15000479.82 10261747.23 10985655.28 11235807.48 14139646.72 14114437.28 17838978.48 19328436.39 15073805.33 12733658.37 21344544.31 26065812.01 20051780.06 24447457.11 41870374.1 23499942.79 24508678.05 23556292.9 15961005.81 10119234.99 16552789.97 25146984.87 12655340.96 9523561.999 35553241.81 36409496.72 61805653.02 58390061.94 37909612.98 37970261.15 53766459.32 51689723.34 10609318.88 10178335.97 22266560.21 7045018.054 15562451.33 12085401.87 15583512.74 17673408.33 26961080.46 32032337.58 21754217.85 16212938.18 45068907.38 26669271.15 11280661.32 10555963.17 12874414.19 12996555.5 13229187.36 20766205.82 9781481.046 9446485.504 7814292.256 16396737.21 2294605.702 15931882.55 22353894.74 13859002.61 35791472.29 23995757.98 28554264.73 13722191.29 21648452.38 10807792.6 44270720.39 11107542.68 12120220.09 15815245.94 25307901.17 17025754.13 36506961.99 37366452.75 57275580.62 57144935.64 51805613.07 38482442.79 44445164.65 42734392.88 11760077.11 11705461.15 17381894.52 12201980.53 12069873.97 11992726.76 16125368.28 19679539.61 26985091.56 15868202.29 12065149 14353272.83 36331823.01 29876058.56 25381999.27 16482849.42 19099405.86 14699591.37 11040813.22 11110447.8 11300634.82 29018517.56 18344605.7 12104725.1 8043578.154 22169695.89 23899052.65 24870194.51 15079845.97 10134520.91 19438130.15 18190578.05 25380516.85 16862954.05 21283171.06 22557300.21 27437985.39 31242328.99 27914419.76 41285995.47 39855254.05 34560072.3 96713311.95 C00062;C00792;C02385 L-Arginine;(S)-2-Amino-5-guanidinovaleric acid;L-Arg;D-Arginine;D-2-Amino-5-guanidinovaleric acid;Amino acid(Arg-);Arginine;2-Amino-5-guanidinovaleric acid M_[+2];M_[+2];M_[+2] Multiple InChIKey=ODKSFYDXXFIFQN-BYPYZUCNSA-N;InChIKey=ODKSFYDXXFIFQN-SCSAIBSYSA-N;NA 176.1224 91.5 2;2;2 176.1281_241.7 727351.2522 1184166.63 915423.4345 1449278.758 1299332.62 1190061.462 827483.6151 951292.3866 910379.5622 1504683.69 1044127.729 1184069.854 1897798.109 967574.3922 1401556.433 1037014.249 1621325.588 1282206.025 560390.4635 1206550.368 1534727.282 1320267.451 1439577.207 934124.2296 1118512.255 1388262.344 1052332.44 1695134.313 1576739.225 1553831.866 1265804.187 998130.6839 994741.4056 848977.2581 1154025.352 1353857.468 685834.1097 1358730.845 986404.1207 930257.7463 1231915.955 1376437.791 857052.429 779122.3875 1040003.682 725398.7464 929381.3029 1222024.189 728456.4385 1389996.452 1325696.291 571206.5103 1115066.68 861253.5098 1317973.204 1077022.857 722440.01 1333383.216 1091333.74 1288856.91 876483.0296 1057846.623 1382028.163 1817997.949 1382109.368 1507339.663 1276299.241 1134477.966 1454177.025 800992.3703 1285999.491 1359971.989 1452396.214 1194133.871 1048869.292 1101791.485 638022.7731 1133080.343 1179070.568 534051.5065 801994.7506 1244365.18 907250.0791 1129622.448 559978.8988 1058424.261 1331544.038 1644847.847 1604343.751 783068.1603 1208766.086 1132922.69 1450321.668 1042472.139 1088202.253 1514504.779 1280830.571 1545415.342 602855.4537 1205563.835 1335834.922 1279434.855 1376753.971 1691081.421 1160776.282 1341817.066 713727.3372 1360626.757 752938.2025 1263553.049 1083881.013 769713.4454 1233527.297 1518414.838 1148521.574 563265.8071 1072058.436 810456.6078 1430035.094 939966.7979 1383850.785 1094494.892 1299575.617 1071021.789 758680.9403 899686.9425 1189811.735 1161175.403 1304476.099 1520910.26 1571566.255 1213371.198 1399853.961 1246999.374 843012.4593 1048018.495 735106.8067 1490013.91 575367.8026 978406.7633 1088739.817 857612.544 1583366.826 1461791.37 1608392.732 1160048.434 1293395.433 1515819.837 1399342.992 1116157.538 1153528.159 758995.9489 1600219.724 1683913.356 1283093.854 1579152.629 1060535.911 1360389.386 1584981.667 1578302.282 388910.3029 1465315.311 1060762.806 1185154.169 1253335.766 1051469.06 1628478.035 875967.5777 1245678.99 1154617.172 946008.9794 1098754.445 1474442.64 840567.9753 1110437.685 1017019.249 965530.0251 1093772.913 862332.8007 1005094.907 804794.9507 1187968.229 786561.3994 749049.1209 797096.3672 941342.8268 816366.5707 975653.8227 862177.7493 1295612.424 1146896.67 - - - - - 176.1281 241.7 4 176.1282_40.5 7124824.466 5644396.322 4727061.98 3946964.463 12843774.75 11990884.49 907158.7969 679364.191 6195670.331 2161497.825 1004790.432 3743475.966 3709394.446 831382.1682 1161690.482 1139054.871 649870.9093 959541.979 384759.7213 747867.8011 343832.0348 1200012 1542328.728 1259433.564 9387153.164 9792294.287 3859078.28 1425768.933 7228042.803 5815959.847 456791.3901 948541.1369 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3406666.56 3296129.643 1811821.911 2789763.477 1527770.69 1653409.989 1652375.101 1659879.065 1637905.081 3564680.048 4001521.514 1358881.428 1706820.245 3022931.056 1850896.742 4829689.502 3081858.303 2836598.241 1731547.373 1698080.838 2468988.042 1696066.473 1854561.828 1607111.403 2190036.646 2029971.8 1876137.851 1766092.561 1865979.604 1374635.85 8316078.992 8438995.058 5316325.411 2074621.239 - - - - - 176.9916 200.8 4 176.9924_86 219043.1596 120962.5149 0 0 449090.4816 480567.2481 223659.2776 185815.4518 236218.5315 1466163.721 314924.9878 1138377.831 439147.3084 157646.3803 242835.4519 230870.8139 837462.7287 218447.0131 155923.754 234782.1168 337978.0278 277753.8358 150117.9258 348788.0623 519756.0385 437660.5772 183151.5416 324130.0566 230603.1602 186213.393 163073.1121 368384.9447 384281.3565 661421.5761 178874.8216 455524.5021 238909.2262 0 166597.3789 258459.2357 244872.0308 241193.3705 215153.4757 267796.6964 356293.0803 277394.3495 110210.928 0 0 0 0 0 247398.1452 49700.06363 270694.7344 0 880879.6795 155197.2141 150301.8972 312192.8474 0 147667.8068 401527.7579 767811.6923 653245.5917 328925.8501 0 229653.8234 382260.1692 225839.3676 60622.97539 1132375.571 89315.73232 148319.2087 1099250.617 258125.3774 404408.5746 321260.6878 367920.449 593812.2862 271160.8141 343966.1695 275105.4764 724700.0556 201353.5352 0 575612.2421 625553.0567 355961.4346 391998.2766 185855.6439 699036.8171 689715.2221 671663.1398 0 0 0 0 0 0 264759.4887 319111.1758 287001.5595 215872.5247 252244.0639 316454.7052 346686.8074 249732.5021 266182.8025 1465477.919 1192108.876 137573.6539 525613.1069 150163.5378 286494.665 255041.434 263685.5597 243089.6072 110200.4938 321394.2056 140607.002 186158.1995 393646.4268 336106.7458 620629.1852 395883.0629 100883.9454 140312.6023 1171859.444 797258.7087 339862.9197 408164.2279 1028555.511 276691.2688 125633.2823 471568.4202 313891.022 225323.6722 475946.3273 151114.8956 601496.6399 490518.8272 0 0 0 0 0 0 127939.2379 227327.9918 205052.1621 150969.4833 209112.1627 228898.0192 411217.3261 369219.8454 247243.7644 413156.2848 284495.5488 492069.7245 562069.8728 483807.2672 1527741.562 417367.5197 0 746635.3722 232788.9785 193769.5339 136397.3217 584271.9664 333618.3455 382796.8204 118472.4241 669624.7757 171450.0645 785868.5011 458020.1941 191855.9062 206515.3474 542916.5417 134622.1373 276497.4379 363397.2007 184640.3011 414137.6774 665511.1032 350202.9512 0 0 0 0 - - - - - 176.9924 86 4 176.9998_43.5 0 2255784.173 0 0 0 381428.2485 617889.9868 602477.4827 0 4598518.125 927887.2266 1048307.346 2086761.657 979732.0494 3570988.094 775953.0969 1558076.236 1173095.235 1187821.291 405773.5159 1550390.422 1897799.708 1063718.062 318784.1987 687322.6404 757294.3358 501503.9941 1804536.558 1018520.823 5851661.106 397568.0756 565308.8995 1346361.364 543753.6198 0 0 1116014.555 733234.1729 1120417.836 494247.6247 885939.0555 885396.1818 1679334.041 605811.877 693354.7977 671869.5167 0 0 4627498.257 6582765.261 0 0 932043.0269 810308.42 618969.2685 1946945.771 693551.4363 1294169.677 987017.2183 729317.0363 1073327.251 1054449.363 613942.417 1113911.871 707888.4044 654186.2104 738767.6919 720498.0125 2070176.682 833373.8952 1146468.298 709176.679 809527.9122 846226.0722 883829.0019 3147900.183 1720636.216 1268993.734 743607.158 4454360.514 324338.6798 296862.1047 1357434.482 698999.905 736346.3708 3458496.444 1061201.986 688257.0048 568156.8591 466392.2954 409393.3888 1174699.576 769338.9051 774070.7835 0 0 7476524.139 6799573.308 0 0 644009.3788 565429.0423 152425.5965 0 1403298.829 845508.97 468402.247 781221.053 867430.2769 0 7011890.112 615688.4704 870734.0721 2368139.349 1103349.87 920769.0157 878183.3001 1009707.197 273141.9624 475380.2726 625165.9482 504083.8088 649731.5822 1719449.759 1325259.263 1395223.841 619839.6408 240568.758 1819214.835 1996824.039 906953.5361 1276704.268 1907984.832 505830.1979 1269618.661 265160.2113 566615.6545 1099302.694 1304805.353 473643.5658 729375.5307 683290.2234 0 0 7299251.442 7095352.995 0 0 646958.2797 669783.4637 873708.9063 1019652.005 1980090.78 622829.1379 471938.9518 232519.1782 311827.4035 0 1756845.28 1654503.146 907581.9871 577372.9681 0 0 0 1179911.496 2061581.06 641385.7817 639138.3566 1454907.026 2385532.917 579298.5133 135438.1746 1305037.91 297544.2697 763225.3513 1074137.632 233128.9151 870834.7329 1505531.624 555474.0488 1458144.557 680361.1559 471108.257 601090.3941 927527.4547 813444.3497 0 0 7570497.804 3346440.75 C08171;C19399 Sodium thiosalicylate;2-Mercapto-benzoic acid monosodium salt;26-Dichloro-para-phenylenediamine;26-Dichloro-14-benzenediamine M+H;M+H Multiple NA;NA 176.9998 43.5 3;3 177.0073_234.6 2473651.415 1789541.187 2654712.037 4662504.256 2198103.06 2620088.968 2937956.943 2606713.996 1515450.415 1450835.195 2846339.512 2185164.143 2803091.635 2258762.172 1326102.258 693116.4439 1962639.217 1823710.098 1576338.705 1276812.319 1225033.562 952948.7208 1219266.198 1249121.262 1074510.683 510248.3714 2646651.057 729185.9455 1568149.165 2131703.347 2171532.05 1336063.567 2230057.72 1584919.96 1743997.332 781885.3508 1443449.024 897885.1216 1541886.043 683525.3364 871090.5748 1864840.932 2195667.24 1153325.891 1732571.75 878922.5081 3055263.042 3267915.602 3996382.996 3711234.016 1221824.674 2246570.379 1851291.106 3338627.747 940830.7087 2577873.253 2789596.146 1933376.808 2321545.985 1182625.816 2597682.183 968182.8327 738151.4202 3362309.787 1735012.106 2347967.541 1259687.674 2588343.753 395377.7727 0 1954445.413 942026.5808 1380941.761 898504.5661 1305146.435 1338993.483 869035.3351 1875579.938 1924405.196 1896759.77 2034743.497 1492815.899 1467840.283 253362.4762 718016.4295 1827338.238 599556.3295 1392291.596 1897424.842 575054.5675 827778.4116 1717004.888 1380826.345 530641.4099 3841071.947 5410815.78 1370445.36 2882811.593 5996347.983 6198298.89 1700958.751 1020885.451 1043134.874 1168559.525 1581319.231 1277704.308 1003769.644 1266032.572 1163587.783 1385561.761 1649621.395 2157857.719 1525402.734 1334126.557 3206081.549 2194399.441 1844546.147 2648631.539 739211.1045 1279730.936 2099948.82 1473987.26 1325054.446 925404.0005 1141587.209 952921.1263 1506873.964 1200364.261 1196552.202 1345547.43 755367.3542 980491.0017 466546.8577 1453608.23 536610.2912 1073092.571 1727350.017 963800.8141 1238671.279 1154797.137 1249106.019 1814907.766 1264885.371 1881893.205 5114593.967 1817495.124 6542963.782 5555813.37 1631966.535 1296832.16 1244611.689 1704983.348 1009203.987 1130934.667 2111421.373 1138999.893 1122878.205 884732.6665 1095961.868 741409.1826 1571485.929 1017350.192 1210700.021 1056355.078 508944.0423 1445114.248 624280.5931 1609360.626 1769453.624 1479330.9 806302.2275 1829472.197 2043796.451 1406151.078 1415591.883 748687.7623 1103666.372 2048636.217 673437.9115 1533735.681 1388016.151 658410.6574 1843871.256 1773064.343 1210393.635 1355717.738 1907009.421 2086329.326 5944973.926 5123679.291 846091.6566 C05690 Se-Methylselenomethionine M+H-2H2O Unique NA 177.0073 234.6 4 177.0253_91.1 46220218.41 17372093.54 12081102.18 11933124.68 7003565.86 7710232.141 5729026.018 9344625.045 16154197.65 18802993.83 18708122.37 18695699.8 14591355.6 19468666.35 17461339.93 22005213.28 11772560.37 6671965.343 11417481.56 10636824 10643050.51 17530105.13 7774711.347 10419796.4 6699762.768 7314550.496 11210178.68 10717321.02 28517191.98 11630885.24 14054851.12 11270800.14 13717480.1 16630423.5 18410846.81 9396658.689 16015687.14 12398340.21 8154530.762 17489466.15 12367334.56 22251907.44 20073195.71 13461377.18 6912519.898 7568453.682 14760101.58 15151526.8 20055411.78 18059617.35 14489526.16 14250710.91 3243491.326 3737899.141 12700734.21 8449587.659 9583700.361 9374576.344 11373821.19 15218353.78 8861458.669 13305261.01 45165500.72 19580474.53 14329965.84 9273883.054 9071463.908 17748046.98 16471805.26 11451863.63 13180719.75 15543887.69 3607528.26 3360914.605 12060194.99 21200091.6 12761831.37 10046340.72 15613731.84 13607525.05 18041195.27 15133224.47 15548683.47 15052829.54 26273621.89 16805014.37 19141237.91 15925361.47 11141821.22 23503505.32 11364675.16 7998516.154 7007446.099 7481606.286 13888514.87 15061606.37 16987848.4 13994149.28 14315469.7 13162976.93 332692.3317 0 21286871.1 9618672.651 12210603.97 10398342.12 18878372.3 12179757.84 18669776.2 13910795.23 17286877.5 6828250.413 20232879.52 18762282.91 12173331.92 7759728.496 10871418.64 12293608.52 19400116.3 20106545.05 0 0 11610398.47 17019204.05 15367925.2 17248951.72 12716703.3 20478246.96 28637697.82 31400499.56 22932805.12 18263511.32 20937683.9 14189464.82 19665480.88 15076320.02 11685542.88 11450874.13 16590488.29 15169643.44 3813912 3636660.026 11807473.28 11879400.2 15001262.07 13055708.92 13765636.51 13739915.96 5026974.121 5058574.892 13704955.84 9445628.805 10806479.97 8131487.45 13649795.46 13947343.17 16422215.62 19588895.96 11804105.51 14679992.69 19920089.42 21496832.77 16706038.02 13541667.57 12842996.24 21789181.39 13112550.94 4949683.93 4961283.375 16031487.29 11763676.69 13604065.99 8753868.56 14493491.65 19734588.87 18358479.98 12987697.82 12157977.19 15962788.5 12573052.81 12079589.38 14062556.48 14502546.66 14804869.11 15692236.97 7520344.276 7407477.498 13557281.57 13589735.99 14090527.24 50388067.68 C00152;C01043;C01905;C02037;C02642;C03277;C03762;C08727;C14414;C16438;C19258;C19301;C19321;C19322;C19323 L-Asparagine;2-Aminosuccinamic acid;N-Carbamoylsarcosine;D-Asparagine;Glycylglycine;N-Glycylglycine;3-Ureidopropionate;3-Ureidopropanoate;beta-Ureidopropionic acid;N-Carbamoyl-beta-alanine;Imidazol-5-yl-pyruvate;3-(Imidazol-5-yl)pyruvate;Imidazole pyruvate;Imidazole pyruvic acid;3-Imidazole-2-oxopropanoate;Petunidin;Petunidin chloride;2-Nitrofuran;AI3-23606;Asparagine;Methylazoxymethanol acetate;N-Nitroso-N-methylurethane;2-Amino-4-nitrophenol;2-Amino-5-nitrophenol;4-Amino-2-nitrophenol M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+Na;M+Na;M+2H;M+ACN+Na;M+2Na-H;M+2Na-H;M+2Na-H;M+Na;M+Na;M+Na Multiple InChIKey=DCXYFEDJOCDNAF-REOHCLBHSA-N;InChIKey=SREKYKXYSQMOIB-UHFFFAOYSA-N;InChIKey=DCXYFEDJOCDNAF-UWTATZPHSA-N;InChIKey=YMAWOPBAYDPSLA-UHFFFAOYSA-N;InChIKey=JSJWCHRYRHKBBW-UHFFFAOYSA-N;NA;NA;InChIKey=QULMBDNPZCFSPR-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA 177.0253 91.1 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 177.0328_71.3 236593.7525 147351.671 276547.3439 270537.3651 0 0 0 0 0 0 0 0 0 0 0 5690986.553 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264860.2911 584897.7073 0 305059.7072 373064.0345 502130.5108 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279931.5696 167448.4561 273807.1031 411810.8189 396656.4871 424468.3388 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359137.7611 360809.8178 334205.6435 182239.2976 274069.783 226135.581 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200873.7244 290200.3759 182017.8067 419935.1329 - - - - - 177.0328 71.3 4 177.0377_111.3 0 0 0 0 2397684.578 2336896.538 0 389621.2746 547386.4336 4950054.758 4080077.021 3881645.767 3965791.046 2017432.118 0 3194269.777 661658.6059 2764241.297 1274407.645 0 3613545.514 5155433.48 0 0 4298200.977 5115510.035 0 3472364.423 2840137.305 1161738.505 210080.7984 685632.6462 5560438.085 1553222.749 1867859.937 6766922.241 8612393.695 1671786.545 0 365595.8116 370911.5579 7160923.487 8559819.202 4077521.587 6297244.751 5772883.359 0 0 0 0 0 0 0 0 1752211.928 9626701.834 1516249.452 0 2470653.207 1888948.563 0 0 1854280.815 1787592.633 1749750.147 13932946.43 2609755.032 1648602.41 1653039.338 1605626.753 8660978.021 1616183.152 0 6644339.764 1858949.446 2563528.441 1985410.955 1443087.445 1619569.482 1926289.118 1592111.316 1565133.837 3150316.404 3910847.315 1846615.33 4742510.133 1917976.676 1793152.672 1676900.572 2921772.979 1651304.96 2043585.301 2412947.368 2370856.32 0 0 0 0 0 1331676.808 0 299769.8755 5625171.096 642520.6377 3417958.239 948750.0158 1405966.888 1052372.138 1508410.881 3804703.116 1621904.71 1120364.366 7312368.093 2767283.338 901913.0371 1235002.893 920636.8088 1681615.055 2576306.315 1909149.37 706992.4079 305765.1475 2554736.894 1575169.881 3188711.83 5831140.014 1548892.896 2676208.942 16116294.94 6614892.121 5768311.309 2747222.022 6489277.74 1166210.181 12079186.29 1501084.255 1760853.371 1629452.041 2924411.281 1978042.993 2178920.201 2069942.638 0 0 0 0 0 0 0 0 2888761.065 3578748.734 0 0 1870887.852 3515930.703 457153.9262 2294351.528 1093525.593 5068153.844 3233707.007 6066445.438 5185150.093 2181822.38 1457753.763 3714070.132 864182.0804 0 0 3227408.562 5626787.503 2274096.437 0 5072590.006 8146710.374 14028357.89 3000896.756 1182570.424 5654243.74 3120620.018 10672984.19 2896557.086 882007.6725 2459851.488 1326518.041 1518130.264 1282651.128 0 0 0 0 C00072;C02670;C03217;C03289;C03387;C04053;C04349;C04471;C06033;C06430;C06440;C19806;C20364 Ascorbate;Ascorbic acid;L-Ascorbate;L-Ascorbic acid;Vitamin C;D-Glucuronolactone;Glucurone;D-Glucurono-36-lactone;D-Glucurone;2-Hydroxy-3-oxoadipate;L-xylo-Hexulonolactone;L-xylo-Hex-2-ulono-14-lactone;D-Glucurono-62-lactone;5-Dehydro-4-deoxy-D-glucuronate;4-Deoxy-L-threo-5-hexosulose uronate;(4S)-46-Dihydroxy-25-dioxohexanoate;3-Deoxy-D-glycero-25-hexodiulosonate;25-Diketo-3-deoxy-D-gluconate;(4S5S)-45-Dihydroxy-26-dioxohexanoate;Parapyruvate;4-Hydroxy-4-methyl-2-oxoglutarate;D-Galacturonolactone;D-gamma-Galacturonolactone;2-Dehydro-D-glucono-15-lactone;Propane-123-tricarboxylate;Tricarballylate;Erythorbic acid;Isoascorbic acid M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=CIWBSHSKHKDKBQ-JLAZNSOCSA-N;InChIKey=OGLCQHRZUSEXNB-WHDMSYDLSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=KQTIIICEAUMSDG-UHFFFAOYSA-N;NA 177.0377 111.3 3;3;3;3;3;3;3;3;3;3;3;3;3 177.044_66.4 6506764.223 5682913.578 10153430.64 9430379.74 2462129.015 3612909.836 10645691.98 11807938.43 4227730.793 4555197.529 7868604.422 2609132.049 2733107.277 4608034.371 10030262.23 3498953.308 7597054.331 16779867.23 7316938.123 12073527.69 3223577.319 4121552.043 13196191.2 2668362.361 2662950.355 3369835.015 6129260.757 3716114.773 4192932.211 6756490.326 8552644.215 3640561.31 2481782.805 2909096.304 10532868.55 9021844.56 4535340.053 2796656.481 5042934.034 4315284.742 5437175.188 3215107.763 7728754.53 5728654.988 2817915.617 2620908.481 6130339.349 1304037.95 2274904.077 3614987.281 11948352.42 11676630.95 4490360.403 7694149.206 11808761.89 10274519.98 9096178.394 8720759.505 3076250.258 9149511.43 7375652.512 12884485.65 3432092.036 6938834.74 1012812.673 7578748.464 7633321.565 6664035.87 5566796.054 4023762.784 10175082.09 7943366.113 10184656.59 4201892.622 5465915.817 1809445.822 3611981.447 9973731.465 4487961.435 3833166.307 4048464.962 9646853.564 1760937.982 4096992.009 4808311.878 6129176.103 9234633.883 6149039.454 6661660.136 4449614.201 1291719.28 4249377.865 4369808.262 890838.6234 2874571.568 4096435.636 3942355.571 4747861.394 5098747.9 8837105.766 12218531.96 13559075.12 3534736.666 9996836.542 3094420.562 5056330.604 9815456.768 3861546.392 6109183.907 2088435.158 1303865.199 8878101.171 3998505.622 1443210.481 15677812.71 4385928.757 5928498.22 4804816.373 9478962.861 4632541.126 12138855.68 15304901.72 9567593.475 9858080.111 7574595.626 2889802.498 10793109.6 4933637.279 1044429.931 1923192.395 6635253.128 4776487.884 2371805.869 6426602.684 2629046.488 2983123.478 3321986.409 5497595.203 3462431.74 6054526.091 2619909.947 3526579.271 8168976.219 4657133.874 5450312.827 7294522.37 6767009.835 9239286.229 8443673.17 9934641.639 2008557.447 6186401.454 10149792.75 10776666.34 5985997.242 3492503.401 12285516.78 6487581.515 6451579.613 9353884.615 3377608.992 5510396.775 5538609.121 13461745.23 0 1746292.817 5714506.016 10102208.37 6291978.062 5638015.466 3849921.956 3104456.184 9604316.505 1522083.003 5215450.252 1299526.566 10086383.73 5211925.425 1054112.561 5287162.766 6514572.369 6358496.907 6739071.263 2164435.98 2718927.061 8487515.911 4674066.265 4797789.942 8882632.034 937815.3532 2993779.007 C06686;C06755;C18675 Griseofulvin;Chloroacetic acid;Chloroethanoic acid;Fluoroacetamide M+2H;M+2ACN+H;2M+Na Multiple InChIKey=DDUHZTYCFQRHIY-RBHXEPJQSA-N;InChIKey=FOCAUTSVDIKZOP-UHFFFAOYSA-N;NA 177.044 66.4 4;4;4 177.0498_16.8 106909.6716 0 92352.47482 0 105070.9329 149588.7941 74153.38908 90833.86544 122986.1461 108390.8546 101512.4179 0 168584.5274 98549.71773 99292.23067 100198.8183 114437.5565 113753.8565 101848.5871 103798.1013 110020.2394 118149.787 119643.8354 102269.9682 135458.8263 128482.1453 68042.19347 110487.401 102240.8959 103574.2112 182609.0664 111738.1778 110070.3641 94745.92619 118040.5153 108389.1838 108963.9463 146632.6102 71178.32486 93573.67804 90419.16761 90878.64344 99426.56469 87783.28009 137899.729 85438.78379 96293.2737 77392.77722 83124.52934 91342.01515 108464.9577 110836.7679 126379.2497 154653.9529 95186.84953 105567.405 152726.5618 149966.0403 99470.1343 102684.0279 133146.7551 220053.4417 118860.9323 88062.46593 110511.474 86393.46958 92929.68803 101867.3114 115261.8092 127394.4253 119682.8713 119965.8869 0 155123.7389 116230.976 76370.04107 113303.8285 105117.7633 139607.8675 118315.5428 113822.6076 93360.42885 0 76000.97676 102595.9896 73022.10055 107133.69 105046.6363 114036.4858 96356.21636 125506.8255 92192.0568 123598.5839 87673.00858 76153.17848 113509.2511 93743.91751 60720.11408 126988.0809 119311.5672 135216.4003 137572.2637 84985.03867 119374.1965 0 145380.3823 55460.75694 0 0 0 0 200185.0182 0 0 103721.3837 126056.4911 110303.4714 61769.27993 117423.67 112423.3476 144703.986 144430.0873 0 107093.8456 97579.70511 94600.55511 0 91522.20031 0 0 96532.04237 0 102277.9038 100383.9941 0 150920.3187 80146.38333 47210.39198 79445.26932 0 143683.8802 0 81306.44477 0 130607.8868 126775.0657 101714.2141 103948.7505 111192.1309 136928.247 0 115346.4389 120648.5254 109578.4418 19442.11517 0 71400.31288 95446.06638 0 0 0 0 0 74910.05006 0 0 103289.1385 127085.9173 130787.5216 0 0 0 124463.6113 98226.85533 93569.21727 85872.15488 89113.71836 95797.15016 250331.2416 118406.6519 93512.35417 95476.39337 120320.5537 106291.877 0 137836.3446 143737.3891 125010.2307 134635.747 0 128997.4957 C01678;C08371;C13773 Cysteamine;2-Aminoethanethiol;beta-Aminoethanethiol;beta-Mercaptoethylamine;Mercaptamine;Thioethanolamine;Dimethyl disulfide;Methyl disulfide;11-Diethyl-2-hydroxy-2-nitrosohydrazine;D-NONOate 2M+Na;M+2ACN+H;M+2Na-H Multiple InChIKey=UFULAYFCSOUIOV-UHFFFAOYSA-N;InChIKey=WQOXQRCZOLPYPM-UHFFFAOYSA-N;NA 177.0498 16.8 4;4;4 177.0509_121.6 434693.4972 6101287.03 4833380.995 4405463.076 13845498.74 16540756.98 5695543.172 11097521.81 12240319.73 7004511.813 16752901.39 19997516.15 9498179.256 6773188.448 10786776.24 19768400.13 17966895.08 11742432.65 15490786.82 13127899.14 22749973.94 26570522.9 7512763.849 9592871.967 16094805.65 14318535.21 4571180.494 1689149.838 11187500.02 15434813.9 10239369.63 8827638.483 7036282.091 1801586.515 15734211.02 12589936.92 11964665.8 10667800.77 7386859.554 9833284.585 9720843.818 18788653.68 17339613.92 20181902.91 22114724.04 5432184.618 5866949.073 5248598.359 8307048.007 8052944.851 4975026.683 3356392.103 9221456.16 8813015.826 20098149.53 12670259.65 15173182.23 14541865.56 14013606.59 20820694.91 6418093.521 8541804.64 17788341.67 7224158.391 8858984.392 4057811.669 6328556.995 10985577.38 10180283.84 9031984.027 5082810.423 9934721.054 2388456.338 1731086.814 8575691.739 22309643.71 8925112.157 5480906.42 8783166.777 11727625.84 7569096.264 8537595.819 22090584.81 24209673.66 10625001.26 24546632.67 14090039.48 8896380.068 9060568.223 24030594.89 8754678.179 19464857.96 21446231.5 19610191.81 0 0 3443058.198 3375908.934 2548958.375 2643293.595 3727771.762 3569096.866 15907452.48 6280982.387 12690081.1 7833528.129 8835309.938 7538400.647 9854547.599 14523247.65 16881392.86 12341099.76 17624521.67 11885881.7 8705243.218 9858928.73 11767504.61 12846518.57 13393455.93 12115077.76 3592589.709 3089206.553 11839298.59 10064756.92 21102866.78 21375076.48 9643181.979 15343223.29 25959778.72 32371580.9 12777847.23 17480430.26 13471758.46 9752621.718 22639231.43 10505186.46 8466161.79 11538023.46 12197216.3 11721984.73 13109856.33 12744927.24 3116303.366 2855626.109 3426025.069 3210548.11 2459575.405 2609038.855 2637262.722 2552678.674 15819566.44 3456620.243 4714038.605 3890679.776 13886905.25 14018717.75 8765380.801 13831518.33 15088884.38 19090905.56 15616692.39 22896607.21 18878225.86 15140103.24 13816893.24 18200748.77 12905695.99 2893676.353 2423508.042 17430600.01 28791031.64 14588911.15 5745683.466 14682621.84 23887456.09 15165186.8 15096758.03 11810102.85 12107666.31 12209940.54 16709195.36 13608239.56 12986118.52 12372214.79 11769400.59 12243872.11 8179994.851 2540772.11 2699019.621 4214571.08 2630444.44 C00438;C04209 N-Carbamoyl-L-aspartate;3-(Carboxycarbonylamino)-L-alanine;N3-Oxalyl-L-23-diaminopropanoate;L-alpha-Amino-beta-oxalylaminopropionic acid;beta-ODAP M+H;M+H Multiple InChIKey=HLKXYZVTANABHZ-REOHCLBHSA-N;InChIKey=NEEQFPMRODQIKX-UHFFFAOYNA-N 177.0509 121.6 2;2 177.0611_100.6 14737160.35 3705315.222 2072353.16 2551870.831 2298320.368 2020054.973 926334.4472 1820694.694 661225.1535 1976311.206 1869977.974 663745.4825 1624579.115 1222782.994 2742200.774 1114906.536 1839292.327 577311.6511 372340.3157 1429880.784 380784.701 2312071.364 543385.581 648147.9821 2007678.843 1468665.155 925102.6665 31492.06405 1261758.276 831493.5571 781062.4815 901638.9556 1354601.799 880100.2909 925210.7584 0 465494.1173 635558.3905 618040.121 846066.1289 1041086.792 1251967.408 535424.8874 749384.5667 1295419.171 1684720.184 3863501.444 4047964.875 7956366.43 11622780.79 3980417.488 3985015.422 1186881.798 1336779.349 628088.2132 484135.6952 1003931.517 680801.2311 1082257.12 742188.4395 750309.625 1293827.009 3254028.824 1402573.8 1016247.461 811035.7698 322627.7594 807261.8952 1476821.784 585795.5748 1578505.727 466826.8143 1033100.044 994559.4869 1033047.377 532189.4854 1136265.024 668952.4819 1210058.073 808656.2129 1557328.08 1035928.18 1910176.266 1089642.782 1363757.648 924500.3579 542761.5099 1592433.467 751221.7657 1340472.861 621470.766 197351.6524 1874988.7 1279171.463 3674991.087 4030341.871 10048890.78 9484094.626 5430843.741 5043192.547 628257.537 709189.1833 152089.287 113515.158 828617.8849 548778.8575 1548192.158 856646.8885 1984257.086 225543.935 2684641.696 1276781.693 1636195.531 1178295.024 468915.2329 625827.5973 259221.765 624131.1284 1168587.122 1228613.156 561367.7071 560711.7335 186621.2803 882430.5905 1302772.901 1296067.487 1000504.573 818804.5364 3759650.346 2941791.828 1285666.769 499650.2865 1273549.255 308478.2277 839957.8861 135101.7298 772590.792 598767.5205 1049987.599 706515.3179 1192069.623 1215273.473 4635801.586 5030768.008 9933694.039 5710923.745 3582217.313 3660793.314 758339.7544 739021.8921 799314.4788 544209.0714 4414470.458 607934.1989 698422.5487 693157.7045 918549.1407 495858.0407 612968.3355 947669.0227 1685976.825 1411546.084 1248296.292 1304997.401 1296720.904 860255.2658 830599.0282 698118.7119 713013.5073 1329950.507 915694.6144 662224.99 829318.7025 790154.9993 1054717.384 2496648.727 727661.973 744676.6074 2387889.529 630120.1719 1068596.522 1079529.892 1002385.004 698220.3682 1621536.707 1239224.884 1284037.19 3758585.746 3807104.77 5579808.657 13234975.7 C00077 L-Ornithine;(S)-25-Diaminovaleric acid;(S)-25-Diaminopentanoic acid;(S)-25-Diaminopentanoate M+2Na-H Unique InChIKey=AHLPHDHHMVZTML-BYPYZUCNSA-N 177.0611 100.6 1 177.0911_11.7 123804.854 622407.2309 201737.9972 192204.3381 196548.38 181549.7886 192028.7806 205176.4683 526015.2817 191466.2717 202012.0038 197741.849 195600.9331 201010.8025 205691.6652 218695.2025 199696.1344 199724.7229 186205.1834 197045.2561 203599.0679 162835.0954 176486.907 192297.3514 176501.7046 201528.6166 203214.7339 202824.7626 206129.955 169704.7899 211336.081 196089.5548 172655.0421 190232.5372 690436.5744 183471.3582 198965.9198 171443.2523 202755.9086 152734.0956 226889.0276 231614.4843 197657.8955 200046.8468 180072.9512 195554.0239 188865.826 0 797349.895 992973.189 237484.585 213825.3352 204866.2935 226004.3177 226512.6931 264417.1256 160024.2742 234622.9509 228572.0095 255277.3817 104477.4581 229598.0537 255776.1197 296246.1789 250086.5826 231271.8721 184036.6677 222255.6941 192960.9458 213824.3026 195288.734 190905.0713 85679.26892 202853.0991 212529.7867 235964.9658 252294.5911 249953.7235 219415.7442 188212.0926 168930.6542 219672.8576 169234.578 186910.3485 169029.0939 193192.0725 191140.5004 189802.6159 131081.9812 214749.1536 221392.1098 189810.8766 189910.693 199831.0704 166674.4585 108401.6209 986280.3246 0 168807.3448 188518.6571 173497.7385 155512.6715 205195.4293 168702.3073 101743.3483 189415.0508 841047.0697 254923.2818 282285.8367 543449.8636 522407.1592 297665.3127 205741.5145 282493.712 268847.6304 354189.8091 345069.1408 248042.4978 163037.979 264812.209 233421.9317 225326.3419 155322.3941 279590.0564 201684.0957 212563.4555 234688.9815 262021.8399 259000.4982 288855.3576 273048.0322 310387.5039 316925.1286 226337.6719 243192.073 241587.3634 270776.8016 308353.8451 287856.676 171951.3219 196620.2963 245069.5504 271819.4779 195444.5357 176493.7832 196259.9209 162101.7571 195960.9609 185853.8642 165894.9774 188078.8674 222018.7638 175116.4382 246227.2479 177084.1505 263758.7382 177703.2358 329333.4967 283302.9172 269640.71 234076.376 244172.2286 179505.9249 461825.6879 0 181375.417 238840.5549 213710.7185 203462.0788 220943.3015 214843.0625 228459.632 312432.3357 179377.2795 140883.5345 234645.8551 219651.5562 187402.2389 240167.3552 121552.3314 196594.5973 190397.7916 241166.0933 226145.9992 882785.8338 196157.7321 183204.5627 146456.625 186979.5941 818457.5137 342369.343 C06359;C08453;C10389;C12299;C14083;C14102;C14111 Ethyl cinnamate;3-Phenylpropenoic acid ethyl;Lachnophyllum ester;2-Decene-46-diynoic acid methyl ester (E)-;Prenylbenzoquinone;Cinnamyl acetate;3-Phenyl-2-propenyl acetate;cis-12-Dihydroxy-12-dihydro-8-methylnaphthalene;cis-12-Dihydroxy-12-dihydro-7-methylnaphthalene;5678-Tetrahydro-2-naphthoic acid M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;InChIKey=WJSDHUCWMSHDCR-YVMONPNESA-N;NA;NA;NA 177.0911 11.7 3;3;3;3;3;3;3 177.0911_255.2 768401.2303 555796.6755 1006306.327 612495.4071 732321.0952 1313008.353 453557.0668 401185.7377 500922.7908 616644.3027 524273.7165 367201.7307 435248.8066 625139.1309 402377.3484 894185.4662 534531.7481 776463.8124 859417.5113 750927.3199 450749.629 138682.2669 512439.6358 666624.5042 384729.3784 0 337513.0072 627182.3863 619909.9289 733893.4383 204396.7704 563303.1067 539750.3262 486460.1498 547546.5685 305956.3234 0 511044.9348 366463.1198 439215.2422 372317.1577 0 414210.6879 461363.6861 428931.7625 0 779672.3657 0 0 433514.378 497251.9728 700137.452 860523.0623 296035.3295 673190.8897 877472.8871 815879.9212 996479.0989 375488.6718 311169.8162 665873.5817 838569.7819 385192.7441 897437.5364 560336.412 313735.9778 592959.9329 790527.5873 589473.7242 543650.4268 252241.3583 502446.6951 540122.8447 699122.7889 509945.7743 181070.4747 1006582.661 427269.0453 536956.4312 578974.0638 795242.7863 496839.2572 554901.2498 430643.3427 448859.8007 271295.9646 274395.74 672409.884 360503.0611 391879.2789 397725.1219 363450.3997 364597.6608 528077.7901 633195.1225 358750.4612 333787.1041 293822.2499 777114.2799 284197.6042 413281.4047 482462.0043 391439.1154 823071.6539 623617.6954 694831.4034 705815.3085 808652.8527 497578.6027 522569.6499 384524.7302 607883.815 613310.1168 512881.005 681030.7101 494807.2332 709599.5161 472834.0553 550891.543 415761.6813 371802.9387 537787.4082 766835.3977 323697.4643 646317.5732 520018.5614 655063.1598 607501.4717 396222.5355 803786.8531 524521.4174 285122.495 615862.444 556909.1144 0 195095.1025 546617.6388 659645.9115 351843.0501 397672.2194 566156.7846 471824.5204 597472.599 607427.563 504133.3539 469481.5714 136232.2762 10116.67721 556529.3024 457905.0509 703918.7373 496432.396 618528.9524 669306.8668 1037541.648 722481.3991 599820.7816 504217.5525 382041.8222 289563.6117 338956.1954 586666.7729 0 792456.2232 0 557190.9402 397372.4735 395054.1736 499759.4152 585392.7137 719394.4696 737547.9945 416635.7181 567515.6558 519787.4377 701653.9334 579246.2446 631724.4739 699015.7278 390494.1801 715367.2956 364184.0228 689909.6496 767596.8757 599453.1575 503734.3773 631948.3009 368998.6571 274824.6254 88009.11375 587099.0201 C06359;C08453;C10389;C12299;C14083;C14102;C14111 Ethyl cinnamate;3-Phenylpropenoic acid ethyl;Lachnophyllum ester;2-Decene-46-diynoic acid methyl ester (E)-;Prenylbenzoquinone;Cinnamyl acetate;3-Phenyl-2-propenyl acetate;cis-12-Dihydroxy-12-dihydro-8-methylnaphthalene;cis-12-Dihydroxy-12-dihydro-7-methylnaphthalene;5678-Tetrahydro-2-naphthoic acid M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;InChIKey=WJSDHUCWMSHDCR-YVMONPNESA-N;NA;NA;NA 177.0911 255.2 3;3;3;3;3;3;3 177.1023_23.3 135324016.2 52277740.05 62090799.77 61952383.62 120213537.2 113703272.2 0 0 0 326456.9443 0 4003310.535 1487648.112 887259.1348 0 0 17359139.44 2379395.9 738397.3804 2968028.352 2540126.939 0 3465139.011 0 103784149.5 107012637.3 1137614.045 6627210.584 0 0 26080260.61 2231991.814 611933.5061 5656518.258 0 0 3829724.914 0 0 0 0 3834939.513 939965.4069 1597902.282 93352859.67 97672685.95 61592524.71 55674010.05 50641048.9 65052378.49 65122384.54 67477762.83 148341269.1 140198408.3 2296742.037 2223053.764 2070724.39 9085148.421 1972261.236 1907419.551 1866348.079 1890121.515 1845645.555 1911869.509 2070673.924 1967276.553 1895049.29 1905519.022 4753061.69 1943003.11 1942909.336 1795888.201 108628362.7 114767569.1 3962768.014 3576707.208 4284865.816 1805141.737 22079873.87 1799536.787 1790677.673 1779012.505 1742243.531 1756435.58 1716451.454 1755606.648 2074760.599 1721070.706 1705511.78 1594104.985 1745347.728 1725265.471 117491299.6 117838296.1 54932581.94 56427469.75 50893933.32 48705436.26 64556168.35 61894465.2 117125869.3 116582248.6 0 0 7876483.65 0 4563876.136 0 0 6201768.049 0 12340480.9 0 4360933.298 0 0 0 10331400.89 5156076.296 0 112986126.3 109617894.3 13638980.57 0 0 7110963.17 7901649.599 1831177.114 0 6161021.362 0 7732211.862 2658471.533 0 0 0 85312385.52 0 0 0 126705809.8 131851377.5 57773002.58 60795124.32 45663069.69 49527382.77 61774036.37 67121258.46 101571999.2 106278106.4 943946.5166 0 0 0 0 11266754.12 0 0 0 0 0 0 0 0 0 0 7475044.181 102952193.3 101497267.3 996300.3814 0 0 12639259.22 0 0 499412.4243 0 0 0 0 1164984.251 0 1732119.125 0 0 117488550.1 116763912.1 68766825.89 71521002.93 52584411.63 104503211.3 C00780;C00780 N-Hydroxyl-tryptamine;Serotonin;3-(2-Aminoethyl)-1H-indol-5-ol;5-Hydroxytryptamine;Enteramine M+H;M+H Multiple InChIKey=QZAYGJVTTNCVMB-UHFFFAOYSA-N;InChIKey=QZAYGJVTTNCVMB-UHFFFAOYSA-N 177.1023 23.3 1;1 177.1063_82.1 12937765.5 10832196.11 9444420.568 9103313.49 1226680.945 1110525.314 163002.5798 152400.0949 508111.2956 409796.9257 647238.362 417546.1368 999706.8918 179621.7005 266928.511 675724.298 311952.4145 49202.12191 272736.5 141455.4753 524467.1294 714807.1857 286309.8386 226183.5959 1187640.478 1150479.446 326532.5603 398132.0712 546865.8816 97108.69412 375653.5491 151935.3082 457361.248 382186.384 396045.6033 195200.3538 883156.5614 336369.1616 219015.5987 318018.3878 287968.4077 906329.958 307695.5588 530773.5652 1239722.638 1141422.331 8887228.033 8719688.115 9037057.873 11081950.44 11013194.8 11034197.39 746785.3587 679868.5814 439116.802 803544.434 628711.1519 410622.0965 325336.7761 534653.4878 410478.2563 598180.2229 1142683.899 557502.1051 487927.3894 250865.2796 141443.9478 464876.1533 560667.0684 234401.5446 458266.1921 96531.62226 1435111.841 606318.9049 329468.0019 823443.6093 238084.5239 450576.7122 539181.3495 531767.1254 412856.1602 222492.4322 759456.2032 736145.0033 370699.9763 1695405.106 940037.8386 222537.3524 319687.3429 343221.7101 196176.8348 631714.1158 1418869.123 1392305.031 9825324.758 9786572.952 9636123.698 10275422.83 10952095.8 10400279.82 477360.202 404029.3528 548193.5872 122994.2687 1471839.015 212580.9144 247400.3324 225329.0198 284370.8506 419624.324 1029599.518 187423.4716 542285.1506 999878.0758 162611.8861 235938.6843 261688.0848 331032.2077 459594.3816 417951.246 411070.0542 424734.7065 534668.6956 260329.9748 593016.2801 766062.8854 128899.1607 725241.6038 1005187.465 1989671.865 312274.3898 336360.3334 698463.7464 0 1168490.822 213812.4295 0 491154.9939 591549.2986 126911.6209 1185128.935 1291421.548 9618232.802 9540947.128 10264594.91 6740736.298 7469677.546 7588723.791 421548.0858 406566.4988 325800.7297 611183.8459 214492.1933 170356.6498 446987.9423 287338.1801 577359.7716 692577.1043 466282.9343 526260.8092 451447.9747 675621.5804 636788.4853 847553.6364 0 455040.3464 454575.2193 404044.4381 438247.3576 563168.3819 523880.5344 378745.3301 354957.4528 439256.8043 780140.6449 485247.323 426594.2821 490297.6691 591918.2486 641141.6596 901328.5491 750351.4182 467108.0593 673081.8829 582953.7458 1024108.26 1027160.462 7525862.474 7377640.832 7319641.044 17425068.99 C00327 L-Citrulline;2-Amino-5-ureidovaleric acid;Citrulline M_[+2] Unique InChIKey=RHGKLRLOHDJJDR-BYPYZUCNSA-N 177.1063 82.1 1 177.1123_13 750072.1947 0 0 98450.32982 0 0 82911.34523 101017.5157 0 0 37315.73412 0 310834.5887 246422.4703 108984.3518 64819.30683 0 59395.32926 243617.6643 101559.1765 0 75834.72663 74445.34529 740391.546 0 0 503775.9881 0 0 501590.771 0 345787.2602 99064.16504 551924.9558 0 2308556.5 0 34340.13233 53824.47942 0 252214.7893 0 121855.4093 85843.8443 117584.9089 0 0 0 0 0 85429.84791 0 0 0 245452.4318 2662375.698 338063.523 41900.36491 228607.8292 224011.6689 322817.1385 0 1248455.772 179734.9818 345122.985 65735.60307 106655.0054 51040.21023 1105057.622 64897.51774 220223.9338 699656.6572 0 121391.466 37186.70529 0 92866.52435 175488.2772 0 256178.7073 1160002.786 281496.1853 390716.5003 34956.12064 309757.6091 0 0 78028.53532 533734.0134 108268.0535 66986.64697 0 0 130891.7945 200872.3001 215415.2101 110393.3071 34996.13397 60906.68825 47436.90447 48707.95956 33133.84364 67239.14646 165642.3438 0 360447.3077 0 55910.82879 1110028.225 87121.47254 60380.99668 199987.0041 78523.39552 478096.4088 213080.7506 52228.97455 434854.3628 1657800.625 0 1562132.366 80658.15067 85379.30832 0 1580954.138 58112.02241 103458.6242 899369.5224 86112.59213 111427.6609 0 316250.069 370422.6966 384048.3983 1810401.728 26371.88423 35409.97626 0 26667.83739 574210.7227 21624.55385 68243.5529 0 0 123809.5987 172324.6665 135875.0077 76717.37025 67109.14012 31888.17087 57545.45327 31050.82601 51252.41819 125735.711 40629.01532 0 161631.3903 118001.4069 147482.1613 137730.2877 2186597.486 911880.6449 15552.86751 48942.03697 0 153359.8043 211888.6562 837384.9214 50381.40689 91591.72264 32463.78072 43691.79837 77425.91939 1021001.701 2737059.365 41665.25116 306281.0747 170035.225 649673.2669 0 518726.6879 0 12261.67059 239949.5499 214071.2776 108981.2173 120808.4976 57507.12532 0 0 59229.81131 914529.7624 C11917;C18744 L-Cladinose;Metaldehyde M+H;M+H Multiple NA;NA 177.1123 13 3;3 177.1224_92 3354925.92 2327308.884 2973892.535 3229639.602 4555572.075 3959752.437 435287.8858 337030.2848 493570.7525 556222.4053 667334.0442 365175.5918 1183648.778 1427115.43 635124.2684 1176510.062 434614.6175 228765.4313 460436.2168 577816.7084 961734.1673 1976041.829 319003.2677 365240.8471 3856353.138 3927275.426 674687.3768 807781.3285 1058146.392 625187.2429 684997.9107 604522.4643 337228.5364 333980.8974 801798.7702 229576.8749 1115752.261 832908.1149 258664.654 696053.3902 1119760.797 1621635.065 1138081.359 937548.9207 4610816.119 4171969.084 2902086.506 2968271.263 2594906.922 2789137.107 4470081.92 4456792.789 1020618.591 1256727.824 474830.3792 542788.1441 582770.5603 419494.7152 787075.5863 843325.6593 460406.7718 1100335.519 2786819.309 829889.4666 995674.2904 386753.515 114243.3453 448129.2157 588706.6032 323488.596 339681.1463 285970.5147 1049860.247 1089515.45 909420.4668 1161271.611 649134.2808 584284.246 1162919.227 1480689.755 1099672.166 1367804.622 2920046.234 1728936.31 1427842.061 1198873.727 739614.5543 352864.7079 820673.4212 1586037.447 477193.3466 241805.767 4102214.804 4647546.599 4168345.326 4273516.019 2519634.35 2568573.958 3943914.877 3997004.855 903575.4459 1192646.451 1020716.72 97164.35272 555111.4542 324572.9389 705783.3067 971134.3892 1735872.085 1865541.206 1051979.741 891871.8245 2866985.973 1589881.681 464756.8707 305800.868 542569.2244 406117.4439 611177.5226 1023104.346 839060.132 803767.288 108731.6455 721267.2321 0 824760.014 1055224.737 698362.1539 1759286.832 1188837.381 1521489.133 572359.5216 1363800.11 333075.9653 2851804.722 334812.5914 402143.9034 551060.9944 1370807.9 604311.0646 4505352.885 4242551.397 3919278.176 4079880.127 3678888.982 2644053.681 3226997.907 2926621.595 764429.972 772954.3108 807439.3361 443403.8142 460529.385 499948.795 701703.494 1032843.118 1409667.351 605695.8507 447164.7757 649418.4799 2517778.127 1938716.61 1136254.14 613197.7494 594304.2343 655334.4551 379631.6679 746518.6482 705649.0794 1559370.519 1034634.09 436871.0909 203014.2567 1124009.289 1064355.338 1442896.853 580702.7377 293131.5559 1392686.355 903446.1784 1365029.211 734725.5449 1015256.188 1343888.771 1664367.465 3366754.612 2952900.667 3070037.537 2885181.734 2245803.462 7769931.422 C00062;C00792;C02385 L-Arginine;(S)-2-Amino-5-guanidinovaleric acid;L-Arg;D-Arginine;D-2-Amino-5-guanidinovaleric acid;Amino acid(Arg-);Arginine;2-Amino-5-guanidinovaleric acid M_[+3];M_[+3];M_[+3] Multiple InChIKey=ODKSFYDXXFIFQN-BYPYZUCNSA-N;InChIKey=ODKSFYDXXFIFQN-SCSAIBSYSA-N;NA 177.1224 92 2;2;2 177.1258_92.7 787861.6555 665234.0755 726082.3626 848502.708 510796.8131 660387.7897 35617.2061 246733.2614 118212.2526 151229.4524 238824.8395 0 289974.3547 430780.872 175791.7651 340643.1046 0 0 160286.9654 118999.5773 205692.8141 680241.0589 967830.3923 0 603233.7164 700127.4761 114852.9768 708893.5728 324090.5658 182520.2135 0 124050.8322 62881.43874 0 190304.0324 0 0 165806.2272 0 178519.3211 261594.4175 0 334547.4492 188604.1837 819663.8259 562154.9938 941915.4503 864360.6888 644562.3607 544160.5071 981097.7724 988109.1884 0 0 119053.9891 0 0 0 318828.9882 0 106076.2059 209960.2737 665078.4398 128380.5865 392100.1677 390535.2648 565384.741 24553.23472 151295.8717 0 0 0 0 0 0 231504.2025 182785.4413 0 396522.4871 337207.2504 0 296039.0884 688177.8612 333914.1637 208267.1876 574843.5909 209178.2037 0 154334.6268 309122.1649 97169.0015 0 517328.0052 590484.4811 876633.0654 760554.0475 568342.8729 686751.8336 774498.3164 652109.9201 207553.222 0 342526.4539 0 0 135868.0296 0 229617.1478 361648.9794 465708.2502 0 153270.8476 675809.8246 193052.2744 0 90021.40432 165396.2643 44653.80706 0 183913.7018 144280.4344 0 0 163146.4822 0 0 273825.3042 0 0 0 361557.4692 155699.6038 156602.567 31665.89083 1076284.115 0 0 199278.0827 376584.445 248594.6265 502993.6888 701320.0132 870919.5956 1112928.671 735741.8664 502556.785 635224.4533 0 146885.5398 171017.1636 265393.611 0 201340.7484 148326.3864 255016.2173 253672.0175 310333.6132 0 0 0 591573.0752 477711.8374 407478.7703 0 872348.999 128519.8981 0 0 0 414826.9813 189106.1481 0 0 325965.3564 327419.4863 0 167824.002 0 250806.9664 269452.1662 0 178934.2625 275156.0074 291113.7236 276056.2121 447178.6222 434680.9533 585844.1945 488953.4033 567931.098 1401898.691 C00062;C00792;C02385 L-Arginine;(S)-2-Amino-5-guanidinovaleric acid;L-Arg;D-Arginine;D-2-Amino-5-guanidinovaleric acid;Amino acid(Arg-);Arginine;2-Amino-5-guanidinovaleric acid M_[+3];M_[+3];M_[+3] Multiple InChIKey=ODKSFYDXXFIFQN-BYPYZUCNSA-N;InChIKey=ODKSFYDXXFIFQN-SCSAIBSYSA-N;NA 177.1258 92.7 2;2;2 177.1274_261.1 971960.0177 841852.5041 494622.1953 854110.054 647090.0506 875559.7902 1132759.718 1142014.124 1042117.142 732197.2576 681130.3958 790547.255 802185.0466 981124.8761 548064.8785 859368.4833 558511.4654 875791.1016 540417.4518 614596.1731 512183.5584 383418.7731 643629.1643 703701.0649 354821.0768 688098.2844 638703.062 680258.8302 770636.9105 1136120.32 583827.7369 621685.3294 577742.5158 622659.8627 702784.3595 324894.3161 696755.6243 660846.2443 546474.4909 700014.7232 680703.641 715164.641 422074.1214 699229.7774 520399.3815 846982.1018 599723.4386 0 291987.1038 375571.154 846524.4547 1012597.131 877882.5522 504863.9648 1547026.976 617715.7877 1075975.759 513753.0775 916877.715 805403.7805 1022197.458 676823.244 887506.2088 886256.2823 580961.0192 478562.1311 655886.6211 453058.4689 941721.7723 597096.9487 694899.8117 471499.1272 1109574.958 712344.6998 470745.495 467588.5114 485315.8349 859703.4736 840189.2784 417611.5987 639167.7932 721466.0528 627974.6587 623326.3177 681188.4428 287750.029 706695.6398 662733.9986 381595.9696 723631.1546 704691.7276 382361.9737 424575.6266 473357.4031 630901.1694 1022188.974 738651.4822 586102.3884 520938.6968 679501.1332 579435.1966 219840.7526 845485.5297 644439.1165 490421.8776 528216.6005 869140.4627 668366.8836 876751.8787 831617.7008 465719.2618 725235.1095 834879.4868 765409.3821 310658.7053 985659.8222 508387.0196 1157420.007 318506.2865 454466.2747 976771.9792 755187.0531 723794.1091 797618.6457 459488.6045 328125.3249 820994.6331 920950.1265 1162316.178 648072.8299 681661.9792 729334.6053 636759.6011 733884.6047 814525.1914 591009.9096 725414.9618 772781.5772 399458.5589 978137.4592 816583.8882 753823.7558 694446.9841 587368.7751 722276.7151 512818.2156 727792.8971 958359.7768 285852.7201 820362.1207 687346.3931 1176086.529 406502.37 349517.6178 404110.1917 697302.052 1180708.975 914368.4548 770377.0313 619690.296 630212.8471 721800.1544 718316.0017 0 1111406.513 695667.7794 695420.6095 547601.1269 339309.8702 597336.3821 693258.7953 889895.3563 1156224.399 587145.0305 723842.6877 486294.3858 885520.0803 988224.7041 674294.757 585301.7087 742776.3933 611466.4659 460336.6283 905667.9106 506576.6635 640951.8255 418863.7339 406749.9498 787193.6018 693663.3669 870362.3764 C02724 N-Methylpyridinium M+2ACN+H Unique NA 177.1274 261.1 4 177.1275_12.4 2232660.237 818907.7159 115117.7128 196198.2087 120811.5597 138827.4486 944251.0098 2215856.762 188463.6485 481070.3672 199805.7644 175262.4316 122520.5334 1880503.113 114425.8473 177143.1222 182499.7322 191900.7866 1982442.823 132045.9276 128788.1029 138594.7611 180853.7281 160702.6715 106420.3182 32130.03903 143483.7972 1800255.314 154120.0544 139824.9663 161095.9813 122491.7473 140029.2675 136412.8162 140156.0063 118423.7143 150760.4788 107117.7809 161167.8466 135309.9494 136950.1563 153588.3115 143956.5686 136647.1029 172130.346 0 88341.85946 77819.34731 64859.0139 959166.8131 355936.679 214417.4682 201181.652 155908.5375 438216.8659 330634.7979 560464.8911 307551.5719 376902.0676 308701.2932 336262.5569 421797.2831 474777.9371 978466.0405 401893.4838 398074.4327 440392.1226 373211.8761 221531.4524 304788.7688 341677.3304 315558.8935 113991.7812 255421.1908 222952.2462 327554.8534 420972.7152 312752.0245 203130.5699 230721.8786 299118.9469 278247.6992 258245.0853 313617.9876 209459.3785 243314.0645 184127.4525 296222.6106 232218.7864 358443.0981 266153.2585 281445.153 352047.5229 272425.6493 345987.7838 286376.5361 0 0 271916.257 298530.0276 205026.2759 360505.8291 161089.7315 195326.8839 283763.3077 314444.0163 236130.6053 350111.4483 250195.1716 589983.7729 448113.8192 247479.7 337477.1617 327501.028 320129.3109 406835.8754 0 497670.2791 322937.0296 811194.3955 265478.655 190634.8142 208704.5219 327048.7479 319000.8498 356346.6438 376558.6365 383890.947 315784.7356 274109.5914 281202.7756 308333.3097 345178.9089 268579.2363 355215.4959 309748.3641 3736631.351 312762.9674 279632.7817 285440.7741 335953.7392 283251.0221 0 384476.672 466333.9883 136210.5605 257078.1238 283726.5157 287222.3642 220126.672 233571.2334 277814.171 188759.2784 236033.2887 257844.5632 320147.0096 242155.6168 261897.8051 200187.6244 293498.6177 299856.2397 259834.9058 188515.1728 258271.6544 229138.1466 259087.9649 251061.3498 228117.2899 254013.4913 304945.7121 262016.8582 283360.9197 299887.7372 561740.0225 224494.3265 192432.4879 180596.9242 258295.6525 207486.047 271622.0983 264444.4161 237706.0313 301879.5797 289408.4412 269775.3694 293880.3375 174023.6942 243445.7023 252324.9999 692483.9296 4165389.444 C02724 N-Methylpyridinium M+2ACN+H Unique NA 177.1275 12.4 4 177.1315_42.1 0 0 0 0 848027.337 1475571.695 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 886498.1946 1627458.054 0 0 76826.8229 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337647.5289 1090232.048 0 0 0 0 0 0 553034.4203 0 0 0 0 0 0 0 0 0 1332738.4 0 0 1522297.28 0 0 2879910.084 0 0 0 0 1069270.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4882514.963 0 0 632226.6376 745096.6492 0 0 1209435.563 1551014.683 6737289.639 0 0 1041182.058 0 0 0 4125125.516 0 0 0 3434624.528 0 0 0 0 0 0 0 0 0 0 901223.1611 103418.1782 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1019768.67 0 0 2484804.82 2320810.431 3539328.551 0 582561.5161 874315.692 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5302322.769 0 0 423902.6236 423038.1012 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 755120.3444 584570.1908 0 0 701586.7555 953884.5713 - - - - - 177.1315 42.1 4 177.1638_13 2157745.909 2306995.494 1005625.913 313214.9754 326121.4372 269830.4035 226373.0724 188586.094 262770.7499 280894.1081 277974.8576 309069.4162 153666.8044 253919.6144 185224.8453 241849.8841 201801.6395 176906.5137 203903.0644 208532.4441 186331.4162 286433.8379 232193.8134 156421.917 268842.138 169682.1492 210360.7354 270573.4646 168696.1753 303985.4344 252848.8501 223514.8365 261934.5913 243400.7449 270942.1307 292697.4364 254421.195 285016.4646 245829.3001 219848.5145 219615.0547 251138.4346 222047.9067 169110.101 204689.953 86045.09122 154320.7784 137755.4424 1657571.816 2765560.353 18751.06896 215014.5965 93271.94925 268941.0985 329256.5344 226744.5393 503799.6713 295167.2644 255500.9974 318826.4672 199023.4949 253073.8152 309592.3028 836317.6004 372080.8132 313760.2743 249737.1946 328959.7158 305160.7322 286556.5053 272872.2192 249456.3386 332110.8248 273146.1724 209333.6267 289301.6459 299405.5578 229039.7063 221215.4302 177051.585 231623.9263 232888.4253 239838.6397 207407.3258 277488.4385 235435.9744 218885.7494 231442.2975 169824.8289 187922.1345 226539.6137 253935.7971 188482.1207 556748.1388 0 252541.2242 2816452.23 3072187.519 105208.9553 99768.81691 371314.6593 202485.4559 283130.5008 206836.9524 313573.4283 274438.0366 263242.3323 247828.0585 257432.1478 352044.1848 274722.755 222854.4431 267624.538 299846.4068 265162.0972 251757.0839 255199.1488 205740.1945 256409.9694 269460.072 206065.7123 223826.6092 256977.2126 256020.401 237913.806 273487.8056 262362.2938 298546.7488 267724.1236 114471.5142 275948.0528 267492.0497 269449.9818 193931.1832 318530.3352 273294.5569 342895.0306 259727.8814 265520.5177 255632.5875 279321.2414 383071.9036 360792.3643 852811.1059 3074313.036 2084694.46 165902.7735 201426.4774 121420.52 151258.8175 226188.0908 196354.4276 218760.2065 208177.7613 165643.5282 246349.8025 273647.4408 267574.2567 290991.2562 246222.7696 269312.5092 186625.7747 225624.8932 255008.6253 263729.7378 224066.9675 253260.0139 211198.7468 198953.6964 368354.0557 261774.2208 248634.4876 197137.6158 256779.8627 185375.8903 169824.1665 216947.3971 1335208.724 212577.5724 200571.3221 252765.5122 213573.936 237227.1459 212177.6639 233875.493 216456.1667 219816.2702 138733.8038 162259.4356 1837450.429 2215052.629 - - - - - 177.1638 13 4 177.1639_254.2 1021776.904 1593045.713 1421932.909 704666.5109 486678.8331 1095030.422 785389.5671 644916.7355 917897.521 431785.0022 1079400.326 800241.1234 987819.7778 605803.7445 480942.4596 828180.5043 579073.9736 837690.182 747371.7565 623032.7202 798859.6075 565416.3521 561386.4956 567333.963 1100555.44 514321.951 711033.8149 1132267.341 1032020.969 807626.5376 899941.2117 796435.4235 764584.012 759108.3709 910756.6413 1097637.223 912353.4312 1174973.632 794130.1104 599483.2051 517299.7341 823748.3152 899265.8678 552493.1181 529083.1131 550585.0431 917770.2899 527867.7554 762650.4646 1070169.632 619272.4887 1019875.925 855741.8542 530842.1262 860634.0562 493689.1088 773505.7401 1038950.315 790124.3286 1043848.061 829841.2479 798179.1382 751928.7732 910398.6992 1161361.04 1181113.479 1224941.996 1355687.481 561524.0631 1016835.968 443677.0839 514714.1438 799693.9192 641700.7403 1004444.007 522615.1193 916457.1301 666041.5242 801161.9263 468717.7437 866383.0865 651418.275 891666.2776 1015542.584 983712.7812 685360.1786 404346.8287 560882.7411 709204.4663 1013290.161 652499.9645 551891.0679 705774.0348 925072.5335 662159.6381 644217.5219 562102.6734 911986.1697 1067722.962 993575.0625 409699.9352 454324.1201 810387.567 614159.6958 861943.0729 808480.6326 452703.2073 809752.4143 1139935.141 771730.7177 1003983.3 960140.0471 885565.8829 764954.7711 241209.896 643126.4986 821571.5696 781008.524 640641.9848 609295.4814 640572.2324 709914.5982 347816.2776 688891.4487 765495.8135 720083.3159 529392.0869 794639.027 476874.0718 932862.0641 281973.7104 689818.8972 918559.1332 952020.352 738522.3053 921394.6233 1110715.901 1476377.498 767705.7464 1342916.446 820823.1153 786286.0859 930728.8957 1043977.624 785869.7859 745542.1764 981364.1981 823300.6932 496770.17 771961.007 1334094.199 205226.1527 830706.533 888252.7311 895409.483 1163504.763 988703.241 930326.8218 642257.3221 840952.7505 433580.7091 436218.5412 849561.3659 901555.8776 1141916.858 776317.4594 847000.2425 797136.5529 1089928.595 1005043.924 850390.9407 895963.2511 792831.3833 1307993.839 901989.1957 809309.1075 887564.9382 714453.1633 575977.1028 725414.7543 580823.112 819772.0918 850792.5841 95248.24641 674981.3515 589392.0802 640082.7589 750295.9628 540058.0255 525334.6902 816748.9922 - - - - - 177.1639 254.2 4 177.534_171 347999.0121 1121900.595 2243469.727 4411506.291 988325.6938 2499579.135 669429.2224 1183915.978 815522.2544 2227212.321 818808.5811 1477455.625 1585246.135 842527.3862 1524014.549 1335831.933 1875190.326 931231.1122 1392537.703 852347.2678 1324749.469 876062.1859 888848.7473 785312.9942 2147573.145 2702469.395 1064309.737 1480191.144 1492226.604 1158643.524 1388345.481 1377276.736 1330060.684 1139094.305 1484735.709 1081037.467 1349839.006 1693067.282 930690.0218 1084157.111 1046170.577 1443667.029 1354111.025 1659036.55 3281185.74 2385533.562 6147333.163 5305212.465 1283361.828 0 4016984.513 4098671.507 1485077.38 813683.969 820775.6274 0 1186170.24 1009035.748 1209796.096 1266213.614 0 0 2699634.116 1478986.502 1967772.431 0 864589.9361 1156951.174 485076.8805 1156662.871 1119738.568 2135420.605 627668.1186 704812.5865 673311.5961 1492162.687 480238.5657 737064.8427 921823.1396 1409432.268 2050779.585 1778029.287 1302318.375 2037411.047 2273289.893 2060876.76 1887091.661 1476268.607 837505.8076 1717113.248 1261156.634 1204025.958 2455271.32 2258683.309 4639858.223 3813080.734 453551.6191 0 4640724.758 4197621.897 287788.1864 745028.1779 2829978.919 940692.4299 1918339.537 1080941.704 689764.0456 455270.9854 775129.4851 1593729.888 2013434.524 1054317.439 1965830.463 1783749.425 1225115.66 832860.0424 1467042.523 2309672.204 1392001.688 1753562.9 605201.5656 853028.7974 1340977.152 1661942.507 2937924.686 2481019.445 770036.7288 1469129.385 1676333.578 3130243.151 907609.7162 1823779.857 1807405.263 680137.3477 1599670.661 1318042.73 1150205.345 1339155.739 2391806.95 2056122.876 2218123.316 2432214.496 3605902.724 4069883.51 0 0 4556555.621 4421003.383 698133.4058 0 2826332.666 654695.3857 0 0 1643180.578 666448.2707 1552895.608 2092965.269 891075.1669 1532968.334 2320145.992 1788320.383 2545505.506 1073550.143 613882.7698 1305732.492 2115699.38 730611.4444 0 1866823.761 1935245.035 730901.391 642836.8567 1648585.259 1939322.277 2545159.101 1874380.363 961556.4971 2322233.416 2094686.576 1313752.243 2099347.539 760457.5716 1585770.002 1524569.26 1985748.949 1717875.416 4412803.349 4378156.739 650114.4207 0 - - - - - 177.534 171 4 177.9577_286.2 792261.0688 11288283.07 16154642.41 17500444.06 2035910.11 1418592.569 684544.6329 207528.0707 529257.9438 461920.1802 361010.4324 824083.0879 438223.6516 304118.7202 260473.3355 504686.2251 618510.3175 424989.1509 521204.2447 608348.5266 583170.9389 407575.3998 481564.0269 463753.5561 477831.2935 211264.1239 610845.6609 387012.5828 487163.7495 483045.0859 514299.8291 499936.7938 377010.1437 419313.6947 357755.962 575406.2725 539348.9808 620917.6089 451392.5856 583757.0963 218853.8769 524495.2333 496820.7188 488925.1266 523954.7235 404211.3749 14368156.21 16433919.97 16655053.19 19608385.41 21070286.65 20664249.32 3073817.219 1197330.035 861071.38 136350.5817 486077.8284 697497.658 668342.5846 535826.4482 726145.3652 425768.9525 603394.8042 698752.042 544315.5899 562570.7524 626205.3495 592101.3392 596074.2976 466819.7378 506749.551 425653.1358 0 480980.1116 568067.5913 0 621847.5233 449337.2063 381683.3241 609582.5344 523289.29 304708.8699 895837.7727 640566.1754 609965.1749 538744.1382 634583.3517 564722.9386 251816.7175 496432.2872 706799.0757 537544.9899 389540.5966 658340.4759 7433492.49 12723841.84 8747917.646 14872871.59 21764889.63 20806169.61 540153.5012 1384349.671 851823.4692 613022.1718 600146.1724 776954.7699 1286121.122 1262561.725 782696.7778 832179.8216 682255.0057 619467.7531 722960.0618 1148292.916 625912.1214 491503.5247 791764.0798 742024.7776 931775.4861 477826.3007 808018.1412 654191.5257 514947.6815 474577.1261 621323.4279 0 380247.3444 653620.1756 703755.2378 797133.3758 1058258.875 1016517.867 649398.7353 315031.5507 918997.7444 554147.0299 691389.3291 618855.1591 0 0 515735.5624 291342.9627 4921613.372 13558270.2 12459842.94 14237634.25 19341267.24 20437502.85 1623409.686 1088009.77 658637.1041 0 0 678054.0764 683134.3104 648257.6503 308991.7353 813436.4847 493619.3302 0 0 306411.9419 926677.5497 483895.8918 1066089.531 572671.7743 919769.8443 355449.6806 304723.6323 552355.0767 768528.8644 433959.6051 605647.2612 20016.01623 578736.9732 450030.8047 0 686368.7064 589919.3748 548312.0817 396602.0484 249456.5731 671322.2659 839467.5331 474673.5305 725511.1147 650461.1651 7098203.744 7953223.021 16773605.12 1622869.05 C13748 9-Methyl-7-bromoeudistomin D;MBED M+2H Unique NA 177.9577 286.2 4 177.9619_70.1 4419476.504 2051785.682 1750731.246 1812041.272 0 203574.1692 375279.6446 0 0 538892.3152 900282.4939 0 0 86055.60022 0 0 0 43841.51774 0 148019.1515 0 0 0 0 0 196855.7347 0 0 0 0 514027.5673 0 129340.7949 0 0 0 947818.4134 0 0 0 0 0 0 0 0 92321.31897 1820071.1 1743415.492 2152138.865 2613798.717 1884018.319 2092289.264 1141662.669 231586.8342 0 0 0 151706.5592 0 0 976971.9202 0 358289.9599 539506.6348 221652.2922 0 538222.1731 229681.9993 0 0 0 3496692.993 190504.2029 654222.9513 4426441.407 0 0 0 153491.8195 0 0 0 0 153269.3852 874584.4217 0 645120.0736 0 0 0 0 0 1589717.156 862825.4041 1951116.336 1900513.602 2652114.42 2223680.6 2037252.309 1902195.933 849143.5093 89466.6491 0 0 0 0 0 0 1608097.874 0 697476.759 0 0 0 0 0 0 0 0 0 85066.66573 81844.80128 0 0 0 0 0 515919.4702 0 291331.378 0 0 0 0 0 159805.5574 0 0 0 0 149587.5901 656815.8793 1909602.99 1756026.691 2232049.845 1815970.555 1987366.022 1736444.788 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1771110.688 1705184.076 1893076.085 3767648.18 - - - - - 177.9619 70.1 4 177.987_233.4 0 0 0 0 0 0 897257.925 0 894830.1059 0 670675.6097 0 0 1459716.709 731417.4348 0 0 733435.2485 1314593.652 0 446562.5304 0 0 0 0 0 327306.4082 433300.5768 872930.209 0 389390.4475 606981.6802 106277.6825 504053.129 432637.4681 236950.9533 333144.3281 0 380980.845 532441.4541 0 1020752.596 0 426659.7388 0 701689.5251 0 0 0 592231.7051 626008.0081 339770.4712 307055.6547 558369.2814 578943.7622 543928.0567 506493.2967 373033.3886 543628.6374 738364.6949 634913.1463 1398636.393 0 0 649149.0834 633518.5265 629776.6193 0 916876.6976 380926.4427 310761.5113 1529023.998 521626.1567 635801.7241 516085.7307 525758.9445 419349.5869 702646.0049 556833.13 187069.6165 276942.8156 552653.2762 240297.8283 453859.5842 666810.1508 482141.5258 467947.3138 451417.8312 846185.6962 334358.8924 535113.7124 853638.8008 1248581.911 393926.6492 480476.8612 382341.4243 1290550.02 764776.4149 336099.2016 462252.7306 227545.3067 439347.0684 0 1116452.948 781764.5009 613361.4783 1556364.967 2097161.018 606807.8758 612056.6492 383465.1189 644298.9961 621158.0912 594491.866 974247.3245 929058.3351 588380.5363 587303.4818 315083.3634 307027.0293 1368075.852 448330.2667 550771.1724 150440.074 752735.0623 212056.6331 516420.7694 257524.0136 548391.3633 662492.7525 217650.1801 692457.3532 603578.372 545421.5807 547043.3857 495733.1092 343215.8099 503309.8304 691954.9214 368861.4057 495130.6889 629711.4636 479092.7009 680299.4166 512197.1892 762906.9853 560006.3186 545871.6468 942865.5532 720996.6529 526177.4856 913846.3169 636224.3521 521402.3117 421113.2009 475214.8457 491800.939 730059.6359 600917.0845 595747.5741 380018.5567 0 0 551780.1566 0 555893.8912 646791.6958 645781.236 442257.91 2016730.674 753516.9863 284852.3331 750860.3355 405847.372 0 190388.9433 472893.7076 613394.2363 625378.1408 317224.9537 266674.9509 307261.533 578611.5885 1330700.398 566479.9713 544023.2767 645618.7084 551438.5437 314464.1633 666715.705 489780.891 C02677;C07362 Dimethyl telluride;Pipobroman M+NH4;M+2H Multiple NA;InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N 177.987 233.4 4;4 177.9962_113.6 261627.2075 0 0 585242.3897 922830.6513 993721.9903 1251436.799 754737.0514 1813885.937 976648.5337 1563356.985 508888.7107 622042.2311 1472399.755 838413.8192 2355301.133 1781055.793 1160847.264 1035730.196 1632309.196 1495551.86 1549408.794 1112512.347 1648146.462 807947.1516 1158817.106 1653144.577 2010462.249 704200.9182 2463880.748 1157224.221 1254968.811 1271287.627 1022972.818 1391125.515 1784487.151 1737082.334 1292096.057 1218292.589 1897537.403 1528702.395 1809152.935 868461.0896 1387666.382 2256309.902 2362272.478 0 906353.564 0 361075.3114 286304.7196 0 850823.7932 683577.9848 2035923.061 788471.8664 878843.6584 1455017.608 629437.8738 933569.2291 856606.2882 568216.4896 2342890.146 1772888.757 2272271.126 1119802.098 1321987.057 1429479.937 1232671.304 1321061.762 1335416.578 1528902.8 738268.4664 685421.3654 1443045.969 2243173.592 1530826.453 895993.5867 1488356.599 1627539.763 1328527.093 1566226.089 2529589.267 2638369.87 1516344.74 2300708.215 1543386.916 1744761.462 1523270.756 2931969.682 1409087.87 1778582.568 2295722.195 2017528.43 126171.4281 189516.9058 111381.8441 155111.4885 98576.58491 83204.13689 567596.268 586253.2672 2209506.409 1054964.272 1952635.595 1345961.747 1092606.659 1105585.848 1609337.856 677212.1518 2022639.43 1276290.977 2291218.64 1552467.214 873113.9845 1376963.875 1313226.143 1577558.687 1700181.153 1713447.974 525598.6438 439596.9862 1752680.856 1476537.357 2372573.753 2692812.82 1534755.96 1632813.778 2209247.172 2359420.85 2543049.712 1821507.437 1787955.038 1408915.756 2708575.125 1497770.016 1318510.422 1695031.169 1870360.46 1639827.19 1634259.622 1360301.258 200060.2646 163240.686 110803.4538 262539.2166 386042.5475 314969.0172 447104.1297 448510.1434 1930470.487 729451.5368 759793.3717 632859.1295 1251302.264 2294339.722 1749633.164 1808242.008 1505352.159 1793607.778 2424450.418 2436979.642 2130676.701 2007598.642 1263005.346 2097247.351 1509799.131 503351.1019 408475.5148 2301767.61 1940628.206 1958452.376 777711.2977 2063558.889 1785742.898 2378675.824 2228704.34 1423020.244 1816635.066 1416289.101 2082815.402 1640786.057 1816127.116 1302823.887 1759045.333 1526247.148 1423636.719 285774.4048 219197.293 288064.9968 257507.7165 C06873 Carmustine;Bischloroethyl nitrosourea;BCNU M+H-2H2O Unique InChIKey=DLGOEMSEDOSKAD-UHFFFAOYSA-N 177.9962 113.6 4 178.0087_75 1597332.078 4843277.347 1494948.228 1806536.332 3784256.495 3776823.153 217629.3126 0 1568867.638 734416.4058 691322.8975 0 686757.1075 716223.8514 1247215.268 285124.1041 1349826.982 411028.2725 764105.829 518801.1108 697803.4333 1098499.307 347936.952 1910367.599 3782436.548 3780213.211 1212875.501 649332.6639 995125.0026 516536.9165 1741963.281 1253876.638 1369451.399 2428203.901 514838.5547 1639472.04 1083326.502 535153.2281 987210.2588 1551351.762 1110565.712 591164.7288 482167.648 1145125.69 4043470.523 3870162.57 1547273.917 1438860.443 4517970.024 3550744.117 1097445.71 1181406.078 828694.9321 802071.3305 1392452.72 492285.5756 648842.4734 590763.7295 698925.9569 5894889.666 367235.2156 1558963.699 898488.5965 1820621.533 1477347.618 841377.3189 1223732.82 1077234.604 2408587.334 6314167.417 2208874.851 3145044.555 1031586.336 981556.7818 1824187.369 1321569.254 478643.3233 1240664.747 693281.4986 2018191.33 1213183.347 1150830.451 451325.1583 2396370.402 1015694.987 2224355.398 382678.8446 1563914.68 554929.1101 1022323.199 576136.6377 842620.9456 2993843.649 3043573.879 991792.4524 1014100.64 3335602.121 3250360.386 1350818.37 1280201.06 858571.8149 829625.2706 712082.2781 2407641.668 1974376.836 1722179.136 3860568.873 1274697.47 0 5209860.639 920865.2751 0 387041.1351 838048.3631 1529976.794 368613.1345 860758.175 1131222.512 1675714.059 577886.2822 812360.1469 854405.9125 241313.7183 2043632.406 629641.1231 1723612.467 1695316.3 3478263.428 2127000.832 604702.1481 1870614.503 867197.1798 905680.4511 830676.4053 2537696.761 1082076.758 640392.6209 538238.6188 1558921.823 1330182.04 3111068.944 2980132.034 1172044.037 1210886.02 3358757.181 3808611.834 1589968.688 1417884.232 820380.8798 671587.8432 177377.4976 1132685.179 1008613.387 1314030.623 1067299.105 937029.003 1509681.039 0 1777159.184 919454.9656 1013445.708 697771.3111 3176298.785 2523517.969 0 843332.7215 205391.5643 621001.1098 761763.7976 1469370.906 0 0 211316.5324 667017.5856 1654463.941 3152045.029 418377.2343 834145.8892 2156035.56 2843467.203 1231292.256 716591.586 1483452.214 2973987.848 1228936.572 3419762.678 3305529.275 1470999.438 1371234.198 4524194.095 1966276.273 C18662 Omethoate M+H-2H2O Unique NA 178.0087 75 4 178.0229_121.6 0 0 0 0 1068457.385 1158550.746 481318.5895 1227250.294 2205955.074 2392791.334 1770770.39 1415265.407 1311429.594 1809012.552 1158528.859 1887371.455 1718737.977 1161226.462 1159347.377 724530.2705 732674.2559 2068665.737 429736.1529 1044133.255 1406474.3 1725032.169 2067882.624 1062589.673 1612250.428 1412801 1512965.39 1115809.468 1063893.895 1931843.756 1166395.713 2095998.396 1502142.792 1519400.883 948740.7673 840642.0913 1087110.787 2222131.033 2511149.494 2113778.24 1702960.172 1462435.15 274808.5953 0 0 490387.1394 402673.1516 803157.2157 1037221.868 872272.6999 1660090.903 1155713.653 981692.7169 1259825.043 1059470.147 1088306.179 1027627.916 1045834.655 1356234.836 1287447.159 2147596.722 0 1178281.212 0 3542889.794 1347486.862 1125866.358 2009476.109 741182.2687 711328.4526 1257577.793 1068596.089 1370353.135 882289.0151 1381299.45 1880291.326 1231040.677 1008380.318 2278110.793 2316125.438 910273.2996 2115832.241 2190995.236 1416478.949 1171436.88 1878497.037 962610.1517 1584424.283 1344213.803 1114369.265 0 0 502224.3292 0 0 0 531613.9865 462786.5151 1667206.019 1503865.234 1261996.165 1153248.681 1261971.441 1154408.711 1134928.702 2550330.545 1371788.77 1135557.742 2221831.249 1578539.208 1137056.031 1200278.614 1362874.047 1352274.206 1225879.049 1229330.199 556975.8972 514567.8202 1230947.61 1285240.298 2019896.52 2604245.079 1154448.043 1778131.964 1709373.043 2984395.602 1037117.073 1421868.662 3412090.753 664235.7674 1832643.229 1077191.044 1160900.267 1447286.2 1479008.184 1509761.464 1107087.436 1197386.548 0 0 0 0 0 0 481247.243 457478.4689 1472013.292 399979.327 709765.5975 735981.1572 1468353.957 1610363.835 1199623.422 1218026.298 1363175.984 1241755.845 2312612.023 2445019.416 1193903.199 1629688.402 3195864.458 1920146.598 1317148.86 516203.2361 457786.2307 1750157.829 1978463.461 1963401.633 800456.1256 1714174.262 2456105.217 1644821.031 1786204.861 1203099.056 1163411.825 1654140.631 1795251.143 1655933.303 1209769.673 2120483.863 1138264.661 914997.0723 1094669.652 0 0 0 445229.3922 - - - - - 178.0229 121.6 4 178.028_82.8 2196929.247 700163.3264 424278.7116 366692.0364 191120.4453 187534.2358 139601.1668 266300.3849 555346.1874 720762.7871 721217.9829 562898.3475 311040.3841 757781.3822 731147.6684 796537.9015 402587.2746 157727.1973 350593.4079 327214.8199 336633.6001 644994.0194 192401.0581 272235.2072 175436.817 129213.8174 329911.7933 286211.5868 1144998.919 320617.8305 419672.8072 407452.3339 1266964.242 487621.4451 691493.8034 169821.7953 646924.106 377711.9352 250076.5863 628186.3291 313893.9082 911542.0078 718476.9356 383520.1771 175332.4499 210025.3506 646844.7729 612689.2218 846817.8203 610196.5713 474895.2255 500636.6966 857184.4567 355425.1127 398801.4441 263304.5037 293313.9572 349133.7148 347513.0741 433216.5459 268947.4409 413342.2301 1415264.131 708780.6605 425842.2219 279050.8882 282634.6304 598193.0625 503528.0204 340925.8991 389100.7716 513500.617 421916.0189 134403.9388 371162.9783 625278.8203 446081.4885 294014.213 475690.2117 389154.6112 568902.9472 484991.8577 431983.346 461017.212 820946.9861 2909872.377 630941.8622 534848.0256 358991.4763 747093.3418 369610.4891 244469.497 246767.5627 248096.1746 436733.8404 543468.1574 607392.4813 600659.8391 482948.4503 431723.8572 0 0 750026.4347 272983.193 948059.1393 375390.7436 773620.6063 348421.0626 740865.372 462001.4651 622155.3296 103594.9507 873978.3525 666627.0936 461862.0759 186474.4489 317294.4483 378539.9721 738167.4988 839607.17 0 0 335858.5436 563639.6602 385913.113 641139.4024 457611.6132 823663.7108 1294202.731 1367649.327 921894.4153 732116.4425 783035.7071 546683.0653 576403.1168 633549.0317 398241.5066 434297.4267 560504.3103 500018.4874 0 19270.27106 363402.6767 428431.6191 631732.7494 466966.3603 467723.6866 465860.9882 165507.6409 284519.2106 437215.4647 295738.9675 340576.1231 251034.6889 450440.2364 443012.1938 482290.2983 610928.795 356023.4988 429687.2198 669114.8861 682013.3952 446180.9111 1381753.154 1864846.27 717785.8701 400210.0653 162624.8875 157764.2273 549769.5507 344976.3125 397237.8802 254129.3436 451689.8611 637073.1328 528403.4604 429948.1331 374463.6325 734532.6086 347035.7851 382903.6218 432490.2227 448814.4898 478030.973 544991.3032 237307.6954 238225.0066 469746.854 445477.8005 463203.6901 1896114.723 C06328;C07102 6-Chlorobenzene-124-triol;6-Chlorohydroxyquinol;5-Chloro-124-trihydroxybenzene M+NH4;M+NH4 Multiple NA;NA 178.028 82.8 4;4 178.0355_288.1 2115712.989 1767268.45 1495337.341 962772.3531 1587125.929 1758496.165 1163681.104 3179735.452 1413575.611 1615457.27 2043097.576 2348436.654 2277061.837 3002628.942 2277223.482 2234408.8 2976261.346 1331342.314 1720128.243 1031140.633 3414197.107 1928894.1 1542740.069 1448133.023 2575955.165 2073559.776 3304385.091 1763474.044 4269951.41 3781146.059 3094372.257 3348186.05 2316901.58 1784232.07 1394589.908 5121281.591 2294101.721 1274365.76 3237846.561 2457870.992 3617115.482 1929034.78 2314118.671 5912767.232 1814529.891 1444398.17 1955936.838 1540762.651 1614276.836 0 2842898.212 1537917.516 1511864.855 1327642.996 1503851.771 4000246.821 4796425.4 1815994.379 847954.544 1415713.928 2227428.333 3226176.542 2260392.077 1738713.333 1213950.945 2753373.151 1987138.372 1977650.376 2328408.67 1252521.684 1300368.705 2421578.008 1344750.89 1850109.125 1186359.671 3098490.994 2797501.887 3943801.754 5154449.606 2411563.004 2848408.559 2474821.153 2337300.382 3243645.687 1849221.036 2962260.453 356599.2683 3069817.994 2086442.389 2906029.467 2851709.495 1505219.05 3955547.992 3254988.432 2174916.138 941759.8728 2246593.567 1122712.455 2622717.429 2047074.638 2308794.457 1669246.513 1794195.246 1769676.689 2583973.179 2611502.303 1191628.512 993975.7953 2986122.793 4794080.068 4113419.993 1509825.943 3747824.723 2674893.647 4007731.043 3797977.418 992018.0748 1697674.374 917301.4774 1373786.53 1519338.719 3382553.695 1834609.116 1852558.297 2601620.621 2555633.283 3024688.728 4123140.747 2365338.553 2790270.279 2422015.619 2354528.131 1033594.235 4070069.883 2242753.269 2690718.384 1328154.458 2798560.758 1298675.797 2759590.801 2238535.407 2995512.487 1257640.72 2251762.124 1786095.697 2468707.041 2711637.599 2486165.483 2671895.151 3493748.991 1192890.519 2906936.365 2573003.31 2076610.717 2436193.583 3565065.364 2141239.01 861113.5517 1635918.064 2025941.047 2255680.366 3260682.541 0 1830524.997 2677221.51 2398207.34 2729071.577 3933711.676 2235273.268 3540534.25 4824362.077 1870778.315 1876087.406 1681564.658 2841095.655 1496494.805 1361410.703 1943471.878 2153827.279 2401016.766 1960175.888 2922725.486 3699845.103 2351581.458 3192884.336 3160177.503 1687812.023 2347794.545 677523.7822 1392590.322 2322235.215 C01268;C02927;C06499;C10901;C12600;C19127 5-Amino-6-(5-phosphoribosylamino)uracil;5-Amino-6-(ribosylamino)-24-(1H3H)-pyrimidinedione 5-phosphate;5-Amino-6-(5-phosphoribosylamino)uracil;2-Caffeoylisocitrate;(E)-Caffeoylisocitrate;WIN56291;5-(3-(26-Dichloro-4-(45-dihydro-2-oxazolyl)phenoxy)propyl)-3-methylisoxazole;2-Aminobenzimidazole;Phenolsulfonphthalein;Phenol red;Proxan M+2H;M+2H;M+2H;M+2Na-H;M+2H;M+ACN+H Multiple NA;NA;NA;NA;NA;NA 178.0355 288.1 4;4;4;4;4;4 178.0359_136 2341340.217 2213560.529 1710452.022 742943.6485 1853983.631 2233101.176 2670801.856 1131347.711 2225208.896 2230730.845 1479154.68 2118644.996 782943.7257 3046357.352 3117892.882 1985578.002 2346693.829 2358315.211 1972936.064 1965031.191 1896218.085 2000717.744 1332871.606 1839631.087 2278571.031 2205801.376 1860423.077 2239885.263 2648590.442 1503455.008 2159791.046 2259646.418 1908892.919 1897646.503 1207608.741 1117892.876 698871.1146 1697140.594 1934196.84 1366052.644 2135337.031 3008448.244 2944325.942 1153100.376 1831956.744 1829696.667 1831427.063 1303528.896 1231900.844 1934556.228 2121535.504 2456407.859 1553443.247 2436971.902 2274520.251 2686182.556 2842080.38 2534169.402 1705006.375 2389297.392 2251756.621 2502119.764 1495028.746 2289843.97 1491244.233 1071905.59 1348496.306 1426344.039 1549822.256 1084791.468 1620650.124 1419370.846 1994389.965 1951536.629 1080613.139 1823047.484 3028771.448 2988524.586 2582498.341 1765843.046 2298114.097 1929536.783 2142990.277 1072248.646 689183.6206 973847.8964 1331349.658 1688789.758 1753294.092 1559348.096 1650804.951 1547050.558 1678423.823 2456831.995 3991913.874 897643.5601 1217324.718 1859976.516 1886253.673 2002211.157 2134021.974 2321778.819 1835296.679 2023153.078 1848083.774 1975899.055 2105815.923 1586480.022 1626972.557 3286109.201 2409069.058 2527015.574 1256906.658 1063743.873 2239802.687 2058561.088 2048530.193 1608921.742 1737969.044 1819360.86 1972755.207 2140222.713 1170021.134 1834263.967 1485722.476 1406868.657 1819020.754 2419246.641 2904133.493 797871.5262 1316359.397 1738567.176 438714.2151 1417233.156 2004944.602 1192994.751 1679682.906 1343519.123 730726.3765 2075084.88 1981810.481 2398399.804 1721554.557 4352831.018 2180058.604 2642654.275 1655348.352 2845092.326 2094002.11 1520883.634 1338739.116 1431877.644 1935271.057 1944693.274 1685981.849 2037404.34 2112356.257 1945660.708 2395347.978 1150275.89 1414073.735 1690145.183 1508352.16 2298802.49 3760238.177 1125475.331 1696819.903 1702006.516 2363744.994 1608645.019 1248656.875 1995252.382 2113551.588 1112242.507 1217648.477 2718085.802 1637044.301 1563904.887 1124760.021 1686550.155 1869504.838 1580947.495 2416647.543 2418676.445 2120239.859 2021048.298 1579628.155 1410233.975 2108903.305 562622.0865 3116997.975 C01268;C02927;C06499;C10901;C12600;C19127 5-Amino-6-(5-phosphoribosylamino)uracil;5-Amino-6-(ribosylamino)-24-(1H3H)-pyrimidinedione 5-phosphate;5-Amino-6-(5-phosphoribosylamino)uracil;2-Caffeoylisocitrate;(E)-Caffeoylisocitrate;WIN56291;5-(3-(26-Dichloro-4-(45-dihydro-2-oxazolyl)phenoxy)propyl)-3-methylisoxazole;2-Aminobenzimidazole;Phenolsulfonphthalein;Phenol red;Proxan M+2H;M+2H;M+2H;M+2Na-H;M+2H;M+ACN+H Multiple NA;NA;NA;NA;NA;NA 178.0359 136 4;4;4;4;4;4 178.0407_133.2 0 0 0 0 1859003.036 1906849.517 413126.0237 488249.0889 1394254.279 2889384.823 831243.7874 526070.9836 847502.3274 1614719.906 450536.5164 2352971.286 492739.6623 0 403191.0458 458560.646 0 4421539.548 0 374325.805 1779557.065 1623191.281 416387.7678 609626.3941 1424544.691 927685.4769 3145176.852 490146.9939 743741.0292 448372.7734 481514.324 0 508580.6274 509456.9971 435898.892 1612713.874 0 766181.7492 3305159.229 548712.2271 1620640.032 1636766.35 0 0 0 0 0 0 0 583774.4292 1177813.494 670724.3211 0 0 765517.4031 792362.6956 0 787737.4024 0 1616338.236 1242176.176 0 0 837994.1204 877168.9453 2493261.667 1244281.491 5415658.074 881926.9842 0 733671.8198 919914.6416 0 871747.0562 689789.0854 943335.4359 0 732233.8833 871205.8528 1384560.111 766984.0544 806758.8509 859166.5116 0 1094696.071 922045.6298 689329.1598 823497.4628 681894.1841 813882.3428 0 0 0 0 0 0 0 0 924072.2498 0 1446841.791 526858.1008 909729.3691 1466349.658 274845.1082 1418922.747 2903257.504 0 1440910.888 1063469.443 0 3502092.416 450018.7965 404743.9849 395826.6523 455914.9578 0 0 1266279.434 433386.9876 1184329.66 1308339.591 267776.556 457019.4692 1143889.524 5032699.866 542699.1404 2915830.975 634426.232 0 1608693.997 481981.7471 380993.6496 434812.4567 1947363.965 1436814.602 383840.8464 206161.7639 0 0 0 0 0 0 0 0 621430.6059 0 0 892229.819 865185.3257 1261462.774 599998.8142 762966.3657 0 941546.4463 2777714.154 1582377.89 1847608.227 705829.2231 1470583.411 463319.3866 796069.4753 147566.6141 0 2188033.257 749325.6682 0 0 953308.7859 0 727486.2706 622274.3193 1788375.439 2205869.996 1149928.642 502088.2171 592886.2457 487424.5209 993285.1104 385139.3633 422268.5764 562082.2782 0 0 0 320346.5864 C01800;C07190 Deazaflavin;5-Deazaflavin;Thiamazole;Methimazole M+H-2H2O;M+ACN+Na Multiple NA;InChIKey=PMRYVIKBURPHAH-UHFFFAOYSA-N 178.0407 133.2 4;4 178.0451_67.6 1360381.395 767458.5543 523543.2117 437939.683 3240850.827 667856.9526 7962601.674 5044509.619 3578461.734 1055362.956 3938627.133 2506247.188 2826222.393 10342005.66 7700329.601 7305775.746 2462626.081 8356972.579 6847997.771 12523661.5 10591366.25 3126648.443 1501684.496 1065468.296 1552657.46 802316.3536 1179113.794 7937718.072 2691956.542 2369164.249 1192844.965 7658000.771 1509721.304 1435810.165 0 1869509.519 3289971.721 1158285.871 2345913.69 1711228.994 2647049.314 4137791.011 4087751.264 6102784.054 1784515.709 2061574.592 709827.0635 601680.3262 750026.4915 702681.332 492047.1072 1047281.177 0 1576995.595 7694760.018 0 835394.3 0 6706041.828 2299111.952 9140700.63 970543.876 9881967.559 3404805.957 17353179.91 1397708.854 2157608.621 3538864.846 1711460.849 1558534.233 0 2091355.314 1688460.11 0 1547895.805 14164657.11 6133212.499 2266002.142 1880219.869 7373651.035 9745392.533 7304718.437 4209691.158 1745887.78 0 1683373.538 1770818.228 7013492.251 5384199.26 976788.6419 2627886.263 2631972.641 755885.3639 697365.2884 3071154.731 952495.7494 948549.4061 0 0 518044.9111 0 4261089.935 13447079.24 4468388.777 2522714.698 0 7329165.163 2391180.547 0 4541867.935 7848901.718 0 3371155.108 0 8596593.529 5164409.352 1773855.882 3158713.818 2422895.888 9303363.102 2152611.59 2879860.361 5842905.392 1954493.62 2319778.712 317151.4812 5393056.189 6878308.887 2383441.842 974233.7653 1578484.962 1587377.162 1398085.233 0 1633644.098 2292882.181 11788165.8 0 0 2597507.084 0 106115.6028 0 1947077.957 1226761.08 1831175.228 1883752.07 1683568.705 5013837.081 1617639.355 11036633.27 6952338.199 11521202.6 2641743.006 1586008.118 1128024.259 0 6568768.705 6407724.884 1677164.2 1438256.184 1926897.593 6769068.211 0 0 1599481.109 0 0 5078278.517 704462.3956 1250485.631 9683049.806 17798294.31 2796718.656 811686.5825 2815082.744 753898.3605 13455984.97 8551428.502 2098236.325 1352628.364 2489038.788 1801555.95 6057966.471 2250424.994 413282.3337 1097301.746 1481661.936 1134224.811 1022683.994 699241.1962 C07952 Chlorpromazine hydrochloride;Chloropromazine monohydrochloride M+2H Unique NA 178.0451 67.6 4 178.0518_106.7 125830.8125 1545662.249 946148.358 1005689.505 2380333.781 2403426.211 0 0 1579331.728 2092088.642 885785.6082 2382373.66 1586191.144 2153073.259 1302509.858 1410608.639 0 1314953.346 1867909.48 1057026.097 1485764.151 1192591.075 0 1233748.411 2339216.168 2294781.374 0 899588.0833 1858393.772 1266635.592 1682128.277 1425176.768 1601840.337 1594627.746 1963392.731 2248163.193 1260387.971 774242.9226 1079071.033 1363700.085 1433508.606 2483146.555 1191490.57 1632208.859 979989.5988 1816108.796 943856.431 1075711.47 2046598.941 2414157.676 773910.6272 976184.0192 1060098.857 840437.7062 1554444.714 1015357.871 1269100.695 1630485.886 0 1399788.952 824709.7948 1117601.225 2095640.004 0 2431774.313 0 2889190.15 1504582.696 0 1232360.436 0 1276949.115 542388.6244 0 1055994.875 1268474.264 1280163.943 713193.9867 1106078.834 1433910.852 662519.384 2272090.458 2124953.533 2362633.868 1397691.047 1522068.387 1505323.427 1555907.311 1029862.05 2527204.328 1189566.157 1649055.764 1665375.705 1734630.45 1159001.431 1207130.638 2375443.799 2475415.083 856456.7473 824768.0631 167614.8023 79692.4555 2356531.522 799121.0041 2455649.896 846944.535 1145271.47 1224006.67 1460018.922 1342435.623 2078888.9 1209122.056 2244737.771 2134602.216 1077266.088 1108352.736 1021058.769 1447652.901 1621350.471 1749093.213 18222.45991 48004.73803 1729763.783 1252199.873 2539719.069 1544903.78 1332432.308 1682649.354 1522916.305 1451890.111 2220618.882 1793184.655 2503025.585 1434525.091 2464224.131 1254684.872 1357900.762 1217666.564 1720105.11 1809971.082 1085667.761 1351487.185 1968691.232 1665832.957 1118677.975 1600957.084 1358992.98 1465611.639 431503.3737 439044.0633 1401699.365 3254749.57 662208.3349 658981.6495 1364437.187 1439891.536 942914.7399 2091515.78 1260257.574 1415879.678 1589425.922 1768863.227 1527758.828 1310071.243 1331666.386 1644232.376 1268069.523 463508.3576 442626.76 1726566.141 1555106.484 1584238.256 712927.6375 1042854.444 1993031.079 1996617.075 1510152.889 1139079.501 1611911.981 1219226.194 2130485.188 1337536.893 1135392.513 618225.5882 1374808.459 1045863.919 997111.1791 2058198.655 2781492.566 2974971.383 501892.1099 C03145;C08265;C08295 N-Formylmethionine;N-Formyl-L-methionine;Alliin;S-(E)-Prop-1-enyl-L-cysteine S-oxide M+H;M+H;M+H Multiple InChIKey=PYUSHNKNPOHWEZ-RXMQYKEDSA-N;InChIKey=XUHLIQGRKRUKPH-UHFFFAOYNA-N;InChIKey=OKYHUOHBRKWCQJ-IHWYPQMZNA-N 178.0518 106.7 3;3;3 178.0587_94.3 63916812.43 44223804.38 33557656.91 43100464.67 17497481.44 17290561.47 4435092.566 7558601.519 16726167.88 25585162.94 23913522.72 113156751.7 64011954.58 15165838.17 15312883.03 29151165.73 25871892.6 10932762.94 10500732.87 9365329.306 15372710.88 19247136.71 19987080.13 27654958.03 18179796.38 18333554.76 26219320.55 14409964.29 43134843.68 13774312.83 38616667.24 11321955.71 30977778.57 47955054.22 13356012.86 53879261.05 34956807.25 31608641.17 10450382.67 19302900.15 21368105.51 38433327.17 26514645.69 16416295.98 19569705.33 18512300.2 46432799.03 45916299.8 77186402.18 82842946.02 47689973.89 46117191.88 14380720.44 15267461.67 25590788.47 13910159.03 20389222.81 12756689.75 14702318.41 42572959.84 15951567.56 15082483.3 13093845.32 20331036.55 18694222.59 15535824.41 13620858.09 26970628.9 34217816.45 37143580.05 19929972.11 23103040.72 14405118.95 14359712.81 21513505.86 26572175.08 21496019.69 18583095.77 16329594.02 21337614.56 24741698.83 17039854.22 21952958.78 37923315.91 18972214.79 119047633.7 24759358.18 21253880.29 15964359.91 30047488.84 16518560.9 28356944.98 25430349.83 24768489.03 50333887.35 52550701.98 81301679.2 67255507.09 47091976.85 46339810.98 9690627.776 9349541.419 20831957.92 13072229.32 76528713.28 13812099.26 18978582.58 13972092.18 16753766.22 32926191.87 30775782.48 8135702.407 27726167.2 22553082.26 24460656.54 14877671.76 19871637.03 17654153.14 25958871.88 19608635.24 8797991 8961722.769 29089676.02 21694567.73 27138663.47 44994773.52 14973299.53 18258503.94 86566093.03 81301358.47 24081334.04 35611978.62 32562056.48 13090902.41 77352733.99 14238119.01 28751601.77 18605122.33 16744018.94 12757832.66 19027587.92 18016737.16 42216894.84 45123334.6 68050829.62 57602955.48 48319087.31 47511835.9 9158156.083 8972352.314 11877073.1 8718722.748 12610343.45 8841647.201 19010496.52 23929740.98 20387957.91 60482561.75 27690649.67 37314784.71 17874983.21 31836444.56 15897037.83 14124628.5 19557707.42 35356413.17 20101493.4 8737950.87 9005108.827 19990155.07 16979318.2 26277205.44 11730852.78 33817379.72 47387430.99 40054417.21 25237970.14 20345190.78 30552386.23 25394624.59 45944308.19 26349323.6 20721884.72 15699506.13 33276641.89 19101897.4 19047763.13 49886427.41 50829151.28 65118187.17 119470743.5 C00135 L-Histidine;(S)-alpha-Amino-1H-imidazole-4-propionic acid M+Na Unique InChIKey=HNDVDQJCIGZPNO-YFKPBYRVSA-N 178.0587 94.3 1 178.0863_25.1 5369940.097 6352797.191 952254.1571 608476.5654 905197.0096 759789.049 93946.54818 77489.31478 11870864.67 41051.66539 40619.51078 0 2952669.238 120161.496 229602.1262 70730.02376 84699.84256 50904.79057 601205.985 68239.80296 69762.1658 56660.30428 53780.58309 59131.16232 1482963.313 1965704.15 1857499.931 1782072.113 92615.00686 59503.26428 70106.48639 1993326.406 2481893.192 1272415.06 52461.95028 27384.21452 62562.16126 1842736.519 80328.06547 469655.5952 2833655.822 100882.0685 80013.77121 880589.4525 1664019.54 644603.5686 814816.3622 1868982.054 5803823.329 8326293.37 2745907.099 2246080.284 2383460.043 1603604.637 230023.3493 234863.9791 233155.5565 176153.6647 259834.8782 149380.454 172828.3315 178993.5087 1506352.903 179810.5804 203013.6335 907937.9206 1807786.988 344082.991 1081650.332 156980.112 173736.9152 167662.0615 2808620.768 2398476.335 160628.1142 6857678.623 248657.3376 167332.8559 138717.5199 221184.1193 117295.9802 167424.9621 126730.6326 144687.7884 1622434.722 91641.71202 472665.7104 118687.0819 154200.2855 136524.2024 186299.0209 100410.8224 1901550.569 2214812.882 3587402.987 2623888.288 8519975.607 3670461.196 1692506.166 1480603.685 970630.5484 940821.5165 249547.1989 1463023.32 2766653.533 1579239.491 253484.7768 263248.4295 260974.3131 13852013.38 297378.4739 261770.131 257637.8317 259492.7373 224023.13 209261.9924 614816.6708 268867.7666 236726.1745 215264.4909 941153.3349 1017188.078 1887357.279 228596.4882 248902.1331 269203.4084 263875.4707 6503057.967 2162125.547 251995.5541 271153.3533 966016.225 211114.7131 768385.4841 4387943.702 247098.8437 254434.3508 469562.4336 243130.6785 232566.292 1250376.365 1495748.257 1501923.629 1790986.577 4428202.145 6536606.073 2567528.978 2442561.492 1108080.288 1066294.266 0 0 0 675498.5325 0 2562718.047 0 0 958416.5881 0 0 0 0 0 0 0 0 1144588.895 1350614.826 0 0 0 0 0 0 0 0 1152693.824 0 0 0 0 46110.68416 6189985.617 4414760.896 1979825.311 1508585.611 3184438.844 4514261.306 6292516.841 9419786.306 C03012;C07719;C07726;C11708;C14785;C16213 Naphthalene-12-diol;12-Naphthalenediol;beta-Naphthohydroquinone;12-Dihydroxynaphthalene;2-Formyl-1-indanone;1-Formyl-2-indanone;Sultopride;14-Dihydroxynaphthalene;14-Naphthohydroquinone;Naphthalene-14-diol;23-Dihydroxynaphthalene M+NH4;M+NH4;M+NH4;M+2H;M+NH4;M+NH4 Multiple NA;NA;NA;NA;NA;NA 178.0863 25.1 4;4;4;4;4;4 178.0896_34.9 1828120.606 0 0 0 916050.261 774420.4847 2762732.512 869182.2179 1304990.864 12125671.23 1703220.696 3584327.175 1293392.668 819053.5423 724887.5456 703169.8454 559864.1736 2524566.849 1890282.312 1386633.567 3660327.444 3252651.374 454394.7576 976871.0446 793083.6896 719033.707 6589201.644 2834661.343 1010985.149 0 760077.2286 758646.8654 457957.2666 1401035.687 0 0 0 652036.1364 1819849.694 4184609.379 1884902.932 702328.3475 960776.0803 2202105.954 628308.3693 680903.8202 206106.9552 551646.8573 755625.123 0 0 0 520310.3901 363788.1902 2501573.315 1776964.178 1180874.936 0 0 4056645.519 2784720.102 876515.3118 0 4237643.189 1019360.456 0 752024.3273 3074270.243 1198068.634 332415.3628 0 1176120.525 282598.7501 233838.1069 3232248.542 9487906.389 240700.6341 1274080.17 996229.5849 622732.6321 661772.0697 6629470.101 514046.7836 0 3835033.803 0 5198077.153 1581653.578 0 858988.1726 490167.2616 4040594.868 562898.3268 712013.8736 0 0 0 0 0 0 220323.9642 261682.5294 2958830.199 3620071.064 1639184.062 2597149.023 2092051.262 1324163.429 0 2715814.316 10403365.9 0 4307068.075 339713.1701 4909918.872 0 325452.1657 1057231.818 2499979.834 3467036.633 311042.0256 2250234.705 1493001.613 488178.6054 3155765.958 1270424.582 2261124.032 2442031.731 1395933.997 2534339.096 1664976.484 0 5262307.479 231209.664 1333659.749 1197561.697 4266921.943 0 719527.6389 1056584.891 209075.0987 246535.5782 0 0 0 0 0 0 194227.7079 1145072.526 0 868553.4814 2559358.941 1280657.873 3461133.599 989967.557 0 0 339843.0319 4977654.643 1093142.834 2416832.908 0 0 0 1693013.636 0 2710125.276 399008.4782 2293301.67 1135919.766 849951.9549 2988246.523 4134161.166 2184209.519 3788351.553 4731577.45 4600724.709 0 1581737.134 1536262.768 3849315.366 963331.9941 2625232.495 1307464.932 324617.4077 353303.4141 0 0 0 0 C17217 Dihomomethionine M+H Unique NA 178.0896 34.9 3 178.0975_88.7 0 0 0 0 126402.8973 126393.7887 128544.81 553585.9113 633471.0108 1408737.377 1018926.314 2141886.467 1643577.985 879261.7413 749629.6624 723643.4104 1259076.511 220900.6947 395861.4012 111882.4528 328056.1195 854127.7235 1139856.449 774848.927 136070.1147 91621.98113 260575.4762 586528.5334 729748.247 381951.4637 666581.5573 347104.6857 833034.4026 470622.3523 265635.6311 1651474.405 1227260.781 571783.6446 224481.7597 448270.649 431224.0974 1025280.118 794755.5662 491202.3242 85044.55047 0 0 0 0 0 0 0 0 0 805451.1574 433372.3938 603779.8098 757974.7183 565461.5427 1364064.52 458029.5257 486942.8486 330113.7527 376107.8864 352327.4227 104752.2852 0 1090866.912 177352.6319 839458.0234 196748.9176 672620.0192 0 0 716324.6098 350803.2914 625057.4189 183496.002 220265.8788 875516.8621 469076.5498 326474.0736 569302.8221 752146.7145 413256.7047 2119179.564 937390.5701 894470.631 142714.1966 1503121.007 469135.1059 685462.2057 0 0 0 0 0 0 0 0 0 0 270763.4943 385093.4805 978418.6585 202560.154 602231.3786 316745.4832 321699.7422 481219.9873 691018.2425 75286.28038 867775.4837 722775.79 597464.4941 265350.5077 824569.1613 395290.8269 690606.6012 1539353.779 0 0 277867.2201 364810.4356 492586.2399 550874.2663 374001.0083 601226.0611 1745256.975 1033820.341 1506170.535 1020791.019 497949.2276 178472.3392 923666.9614 349300.1003 504574.3232 525043.7717 233295.394 267419.8792 0 0 0 0 0 0 0 0 0 0 496971.2439 177313.6922 234229.0847 368735.4376 342921.7126 1009064.872 265079.0761 770183.7365 502688.1033 392205.3723 610577.8084 469383.8892 845974.832 907570.4836 1766898.341 856510.1436 370026.7645 0 0 544769.8625 770166.6531 441331.01 315548.5113 1008780.249 1229933.324 1170461.513 812876.8397 404272.3995 528201.1899 1051544.127 470704.1969 508970.5474 529075.9548 316821.2294 701576.543 0 0 0 0 0 0 C16452 N-Nitrosonornicotine;NNN M+H Unique InChIKey=XKABJYQDMJTNGQ-UHFFFAOYSA-N 178.0975 88.7 3 178.099_34.4 1898356.531 0 3162764.631 1596764.293 1358302.58 1169406.638 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 490141.6862 977952.4335 0 0 0 0 0 0 0 0 0 0 0 0 0 631191.2941 0 0 0 0 701869.1218 173674.2225 2470705.074 1350498.561 0 3023409.752 2504512.552 3168446.665 808448.8716 802645.6764 0 0 0 0 0 0 0 0 0 0 157124.2836 0 580041.3629 0 0 0 185527.707 0 668411.8089 528134.3165 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 923246.7197 1309867.459 0 0 1227955.263 1819435.777 1017291.801 3256283.754 510636.884 501330.4498 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 497912.7654 2984586.986 2019060.577 0 0 0 0 0 0 53787.79061 0 0 0 0 0 0 0 0 0 0 534424.2897 1135907.837 134853.699 0 0 1966961.805 0 0 498692.4473 754637.1675 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 460358.5537 452078.5691 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 447150.7554 533735.448 0 4700918.648 0 0 C16452 N-Nitrosonornicotine;NNN M+H Unique InChIKey=XKABJYQDMJTNGQ-UHFFFAOYSA-N 178.099 34.4 3 178.1072_24 14978063.38 5874925.258 6697731.836 7116142.795 12824438.49 12259181.62 182854.5761 192614.9844 208898.6116 182960.1644 211755.7759 183319.2578 171874.7855 180894.9126 194843.9679 192429.1582 1864463.352 172944.158 189701.3047 191188.3791 181433.5526 158577.6334 602312.8127 179938.5707 11101881.22 11297293.81 181582.3996 669490.2464 197449.0227 191712.367 2704352.214 175429.2049 160760.1023 135966.8466 166400.24 158864.1638 158499.9539 142726.8253 201431.1446 180643.2681 168080.1177 203195.9116 211422.7308 186616.6836 10122798.56 10042295.37 6959239.935 6932478.876 7876139.203 7428517.869 7074625.126 7591621.581 15521469.83 15435824.77 316313.7533 352739.7349 346657.5965 301723.0857 330319.6777 282244.7428 290486.2441 320390.4279 278810.1105 275793.4668 438917.3807 382271.1081 391337.9349 343590.9999 335340.316 316200.2573 337455.2355 319045.3714 11786656.34 12035147.63 360147.0955 333806.4667 370245.3038 484575.1073 2841522.555 360626.0561 397195.2851 375469.7942 327406.2456 348531.5665 416685.7489 306885.5022 323163.9183 316291.348 342499.932 306667.3254 398172.6732 341561.2942 13080171.32 12656260.71 6036296.594 6127120.599 5411540.25 4782877.36 7867052.008 7743910.669 12373315.9 11970963.16 377078.0703 193002.5599 103991.7404 113139.8932 81690.96369 101966.376 155002.2614 170261.881 91618.24236 1596836.769 125244.9148 145394.252 160648.4295 170717.2025 117267.7182 273100.1435 130446.192 151382.8182 11545902.85 12201810.26 430835.0326 125340.6048 109772.6002 117610.1164 119708.4955 170608.8142 122464.4604 136615.7077 119065.4219 111058.7474 117430.5274 119305.7808 85552.12635 132800.3493 9461887.694 90243.6612 134091.4851 110118.6264 13757705.07 14109173.82 6775195.569 7080255.99 5696729.846 6764035.551 7412824.551 6885530.943 10909880.58 10934876.55 116629.0844 121073.3198 228397.6344 217142.8296 105065.7662 183656.8073 154986.9708 132617.0136 224097.1589 119499.2627 114133.5946 132109.9746 133999.8472 103267.1698 109620.9021 90395.40809 113645.7236 11204318.25 11036993.1 82693.07075 174525.9983 198289.7422 1442985.539 217015.4993 168769.6684 110790.1495 154551.5836 148141.26 284966.9368 169974.0571 135226.1422 121364.9471 185320.7714 187458.9151 171657.6455 12686326.54 12582411.39 8168922.804 7821274.794 5196497.405 0 C00780 Serotonin;3-(2-Aminoethyl)-1H-indol-5-ol;5-Hydroxytryptamine;Enteramine M_[+2] Unique InChIKey=QZAYGJVTTNCVMB-UHFFFAOYSA-N 178.1072 24 1 178.1227_153.1 8071837.487 7347290.572 6129543.29 5506154.947 4434668.841 6204263.315 5439232.889 5749685.974 0 6887672.248 7857550.278 7736328.334 7779166.579 11040142.62 5611153.509 8636378.323 4154261.417 5941398.402 6158175.757 7025202.778 10393548.65 4748511.82 7850802.09 7808395.04 8880419.696 5337566.187 7037465.229 0 0 3012738.466 7040334.146 0 8071732.642 6353068.98 0 8938399.35 2470191.48 0 7567102.087 9847323.372 4441248.685 6690494.14 8959377.089 6303945.195 3676210.58 9690713.981 3149806.791 3936247.185 3268842.935 2340654.149 1032605.806 6284847.108 5677250.49 9260182.648 10549275.61 6639515.097 3630671.773 2815931.295 4063972.051 7091875.64 6148007.027 10085504.47 4677621.761 5748236.384 6026128.691 5675387.328 7474349.029 5214147.994 4280547.532 4184969.427 6878109.833 5091654.553 9906731.228 4327901.932 3680543.773 1034356.436 9234462.562 1044076.854 2598001.78 7977854.392 4959276.082 3238342.125 5819854.865 8493504.178 3218823.353 668748.7424 1796327.836 4510531.881 664932.8291 3311574.667 3362720.944 2300572.491 2350552.289 3010120.06 4888129.583 4845235.701 7681887.664 3426376.701 7218138.547 3271824.959 9637866.754 3990338.963 6473525.449 3178156.811 5332675.381 6447842.534 4494748.588 4038404.2 6327182.69 3793135.256 3030813.524 8099538.942 3324987.083 3910199.558 1415951.09 6294466.144 8263571.486 6599605.587 839351.2077 1155127.215 1469873.126 1275303.982 4617811.99 5911494.386 1455241.475 3504259.282 1024985.83 6114996.944 7659642.826 3069181.739 1032802.659 3433258.053 887432.3372 3952052.802 1360314.444 4856050.259 14103144 8757493.129 5496772.975 6263238.007 11784348.21 5755347.418 6571688.024 5575434.689 6171146.235 6339714.771 4988174.862 5854250.412 6494128.937 5830274.845 6793315.736 3276220.287 1972521.061 1816173.707 860585.9098 2614535.051 5875902.043 2244514.168 637486.9298 3173236.733 5643044.337 5892338.469 6070940.11 9858727.032 6457051.621 4477739.607 4628939.822 3439039.852 3576869.899 10115885.55 8383061.161 2595311.702 3813053.291 3837682.885 5657396.028 3114158.135 5159713.837 5191541.27 3025941.1 3585145.584 5187481.609 10213931.95 6006148.641 4149913.641 4322608.161 5692063.683 5945492.607 6199749.581 6075449.275 3144594.033 7431420.006 C07432;C09991 Phenmetrazine;Valerianine M+H;M+H Multiple NA;InChIKey=ZRJLCVQCZVXUFB-UHFFFAOYNA-N 178.1227 153.1 3;3 178.1591_11.6 504183.6679 329262.5051 259197.2679 189666.4137 254428.2903 259308.6187 253760.186 269914.837 275538.425 235121.635 282899.8886 250117.7861 234959.0076 309018.2919 244108.3665 302857.0533 242248.332 224776.0729 260742.3534 222333.8978 209092.4631 263409.7434 277782.7829 239478.8915 264087.6505 232736.2664 229367.5931 278836.7186 264325.182 248771.0205 249406.1972 250161.7734 228069.8421 228680.3858 246387.1601 238406.104 238871.8667 227278.0706 254687.6897 236898.2193 296445.9668 189158.4232 231082.0925 235598.7087 241478.6799 215086.2986 167853.4875 157530.0447 197032.4016 251385.234 166644.8878 255525.5323 238047.729 219109.6825 241043.8758 278620.4102 275290.5175 253183.4265 273343.5265 242382.222 258935.5688 275322.1827 269935.7318 429523.7034 350449.471 316010.3159 284683.6003 291137.7018 264587.3912 283612.3069 260106.2013 246527.5643 211568.0346 264632.5071 225071.712 264772.3385 278926.1337 222226.8857 184857.4363 286832.0718 248994.9298 211194.7773 214257.6172 235193.3752 233046.0245 233102.6296 231833.4986 230712.8859 194086.5885 217399.1999 256460.9174 238874.3876 214930.153 238147.7687 216184.4322 246856.5463 200740.2089 258213.9752 231020.7891 229950.1024 195656.9688 185998.7622 220837.1779 243268.4136 237578.1408 182558.3821 230830.0747 276874.4382 272994.0719 328422.1207 321039.0562 291377.8648 322058.7067 253708.8178 317532.5975 290232.504 276869.066 262399.4846 244447.6195 249217.0909 184172.2019 251894.6136 209704.8297 253167.8336 194262.8734 284060.3416 225927.9091 286727.1197 259003.6939 243222.2124 260943.0713 264216.9121 238069.7005 243828.7379 281927.0265 270372.9578 254242.8181 281979.6745 183541.5013 231540.8216 273167.0579 159531.3653 270501.8914 267205.4872 215517.5894 152649.7327 254468.0664 236570.5597 249829.8826 172876.1011 243440.6887 235851.5018 251881.8028 258879.0695 295857.9231 256886.0287 290053.8755 310700.7364 300803.7907 262767.7136 285360.7203 263867.4032 249678.7762 287661.7055 275672.7182 275817.0508 277558.9424 237327.1336 218458.1173 242888.8899 351707.8772 284108.6217 282424.5673 268648.3565 234691.6302 242679.9463 249091.0246 230482.0154 194532.2483 225473.621 246655.6068 194425.9528 260933.074 273314.9378 242038.5258 288699.1288 226676.7403 122303.9275 230171.4657 244564.6074 208632.0352 - - - - - 178.1591 11.6 4 178.3924_96.2 0 0 0 0 0 364343.304 0 0 196997.5074 344903.3567 365903.624 206075.3432 526244.0607 342526.4281 259702.7009 414582.0175 345216.6535 0 68710.36427 1141291.42 336838.0405 411355.7838 327189.088 311105.6243 2675794.874 1334342.029 144091.6169 176655.1902 706131.9144 182020.0968 530832.5594 157736.779 278843.0196 463657.8611 86939.20093 361138.5107 471272.3943 397051.0636 85118.3809 222426.275 191388.4491 463082.1882 226873.2674 1471709.286 0 869365.9916 0 0 0 0 457512.5962 456697.4196 1259471.934 116439.7906 105789.273 0 539832.6532 0 0 1313113.918 0 0 0 0 154484.459 0 0 147779.5739 0 800807.3965 1550244.36 0 183067.8928 229378.9003 132548.6235 230596.6331 408181.2551 120984.8062 126158.2355 486011.2609 692636.8374 0 455342.6628 231017.3819 149884.4789 0 153994.4241 165913.5747 169147.1857 332850.1951 191769.6894 340211.5566 1737671.097 0 483668.3057 360593.2925 0 0 212958.0512 0 0 364257.5406 168872.7094 0 2405525.336 166714.7247 91567.98423 154563.2828 1141390.874 188277.787 0 0 450316.0135 277714.8816 156549.8696 540047.5868 203174.1365 271211.9377 496698.1874 214311.9411 119465.8985 77607.71075 415486.1522 199930.2936 146571.6703 796251.1682 101249.9248 322466.4878 1075069.085 418391.2684 293456.5223 473301.118 482598.8122 72188.5908 1206121.766 188539.7154 482563.7189 371367.2429 624434.8042 1271511.802 0 362385.3885 0 0 0 0 0 0 333135.3786 166481.5364 0 0 157916.2092 0 244237.0822 241916.3616 273525.7484 676735.1426 268064.8217 391955.5537 1190468.097 426061.2239 0 0 0 427389.7838 302849.0652 138034.7341 203886.5165 290446.0452 685244.4514 331957.5486 246292.7261 601178.7517 590186.1534 432936.4706 342407.8658 350740.4568 436105.2634 264688.9919 444602.7333 390399.4552 365868.5983 0 463523.6662 618063.9648 701574.3894 0 0 0 0 - - - - - 178.3924 96.2 4 178.5697_105.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1183056.614 1176216.614 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1086611.597 0 0 0 0 0 0 0 0 1274293.122 0 1269388.595 0 0 0 0 0 0 0 883243.6455 1603799.751 0 0 0 0 2087156.329 0 0 0 694872.1838 0 1090774.534 876068.3719 2392114.906 758212.7601 1544623.46 1750167.771 947506.3054 654233.2111 1795557.617 0 960984.7918 1414309.047 0 721556.8822 589695.5066 760790.1622 704633.1694 795586.2306 0 0 0 0 0 0 0 0 837307.3715 0 0 0 644563.1745 1085824.315 788281.8751 1184978.272 1590924.285 1274256.117 1710188.581 2312553.578 1627961.369 945747.8958 856178.8899 1200135.274 234388.3918 0 0 1824795.701 1680558.024 621346.4784 0 1229280.749 2207721.996 2259780.782 1951298.163 601391.9994 1969368.99 1184866.031 2003492.527 961988.9702 305608.1897 611470.3671 1159535.089 1012614.181 661779.4135 0 0 0 0 C17303 AL-321;5-(4-(2-Methyl-2-phenylpropoxy)benzyl)thiazolidine-24-dione M+2H Unique NA 178.5697 105.5 4 178.9494_279 373208.5624 309814.2328 126954.3907 100472.4991 678323.8846 587823.1631 834365.4518 691516.5641 866325.4161 818572.3164 738611.999 618295.1644 961239.6875 603416.1268 723268.0655 795643.4732 719431.3418 863192.8469 1001988.849 893290.2664 677847.4403 1228998.7 687481.4454 533682.9268 467387.5876 857468.409 365720.4812 807946.9282 834559.7013 878746.7238 1015954.085 799121.6051 881993.5922 651411.7422 629470.1365 871611.0159 435422.2933 1126239.828 721887.8873 904176.5293 708574.3941 1148251.316 974191.3318 1180781 989945.0843 815189.8286 76613.86403 186123.4977 151025.3381 156969.5695 310003.1156 328834.4258 597452.3383 469893.002 419091.1885 654566.11 627279.8085 986488.2996 445650.9285 1029985.69 908823.8325 1217959.587 1425280.789 694335.8307 318131.8369 758428.833 896404.7331 960236.5038 823016.6302 1148988.705 797313.8878 588054.47 569170.6978 1017093.715 853758.5905 565399.9083 711922.7876 436629.9954 577425.9027 346647.0407 777843.3328 752675.2708 655698.353 992965.5488 811726.5398 1099442.743 1106366.278 884218.8376 697321.129 1089834.668 907607.5067 889981.3831 539957.3194 851932.8442 373753.3188 27202.16174 258960.1929 118512.5917 281813.7558 92334.62213 630403.6278 527528.8648 639719.3464 671165.5294 673464.0254 647998.64 582503.7779 731309.1162 1200343.542 464649.6138 1130482.042 385648.9438 1197600.48 674001.7424 768979.2296 867934.2751 575053.4225 1022338.729 997342.1229 1017441.773 713027.7498 665112.0946 925191.879 818667.4338 882589.4991 1101774.55 850586.431 902899.6623 870051.1781 708448.5808 461591.1176 548990.1255 842249.9693 996569.3439 950692.5741 727641.2748 1193183.063 1046570.628 712242.5284 669722.538 921056.9401 613017.7838 296719.8471 181648.4268 173926.3546 174113.1573 0 82158.56223 801440.9033 720173.5939 1070130.656 864517.3603 848279.5397 731014.4489 749867.9244 956313.7647 718760.8985 712164.8838 760608.5327 636094.0468 821312.1308 1087624.048 904098.4253 586363.1885 937428.2957 822451.8141 1000093.102 682305.9641 709787.0481 968398.46 825237.035 858240.9261 589401.159 530625.7088 912485.3709 962874.942 1211767.408 918724.1237 791489.1149 971369.5993 756227.1864 999975.7918 862335.3965 661753.9837 883466.461 792735.7991 471526.0568 49099.03785 83209.37438 0 800871.4171 C03076 4-Bromophenylacetate;4-Bromophenylacetic acid M+H-2H2O Unique NA 178.9494 279 4 178.9495_100.3 1248517.137 806644.8308 785405.2838 703884.094 1573731.332 1752606.608 1960768.712 2518356.842 3655890.534 2879792.702 2389221.712 2267779.948 2316839.47 2449542.431 2432699.729 2345493.407 3340316.11 1627514.656 2137382.746 1530882.743 1821902.55 2788491.512 1499035.664 2238001.944 1971543.431 2498054.388 1279622.504 1224353.285 2483386.861 1866482.623 1463788.438 1401796.829 2381716.803 2197498.932 2257902.256 2583066.492 2950345.274 1225271.829 1854821.016 1925620.166 2489269.354 3215234.545 3795213.742 1669073.227 2721714.518 3710816.227 662605.9831 819903.1319 642406.6617 197922.6687 181641.9368 374794.6781 1677868.829 2180725.685 3098110.935 2153800.787 1581019.69 3250115.379 2567476.331 1495046.75 3037299.511 2923259.759 3124580.893 2550913.054 2981932.052 2979730.676 2528453.804 2848765.259 3303655.582 1857006.741 2523865.622 2490585.248 2330188.526 1842510.899 1748647.876 2271417.163 2643320.66 2340023.511 1943638.627 1948136.865 1848564.602 2244494.872 1560566.283 2932703.027 2618104.395 2733135.499 2268603.769 1974762.271 2019620.807 1706995.429 1502681.337 2409349.421 2332194.369 1852601.381 1058170.56 292607.5831 1063719.787 838478.2691 372804.2766 524312.1229 2230195.867 2811477.413 2040117.597 2040687.31 2146273.022 2038827.754 2397725.486 3720379.482 2041398.591 2307205.961 1836573.153 1939705.51 1873558.801 2668338.306 2670488.863 2085012.379 1282718.459 1921838.928 1768097.944 2210213.629 2510396.485 2244788.687 1947603.83 1960529.292 2421435.192 1963252.512 1497055.504 1848898.425 2095602.459 2636200.382 2231507.83 1881847.416 2762585.79 3365103.043 1922800.412 2029534.399 1823524.802 2618181.91 2667650.619 2308501.211 3831382.14 2151204.803 1771501.968 1056299.954 0 857720.8283 933785.7185 770193.4827 1980468.786 2279755.719 3356174.153 2636661.508 1755116.385 2239977.586 3070777.525 1731769.204 4602367.657 1748302.624 1749437.218 1465513.578 2067087.961 2776892.928 2744842.511 1843365.557 1700024.54 1647653.903 1958103.735 2133497.648 2032894.377 3482139.274 2523272.365 1511608.829 2545754.346 1611959.234 3280795.142 1892202.674 1382277.526 1767560.557 2015591.614 2385066.769 1784444.768 1843656.023 1718771.369 1839061.042 4179469.08 1864249.769 1376640.091 721088.6247 714163.7184 734531.4546 1443538.157 C03076 4-Bromophenylacetate;4-Bromophenylacetic acid M+H-2H2O Unique NA 178.9495 100.3 4 178.9907_138.5 5537558.753 2684894.99 4440500.096 3451793.183 1678452.491 3232386.536 3600057.5 3900055.619 3119531.53 5470185.992 2553548.683 2819388.274 2216858.84 2336177.763 2428995.806 2101555.116 2445888.994 3064142.51 3552156.767 2700458.519 2143685.989 1808511.579 1951898.881 2819523.602 1227282.103 2577833.266 2389334.871 1570328.763 1726394.864 1994402.507 1273891.014 2240774.273 3272123.643 3021650.696 1702892.021 1513691.361 1728582.935 2782371.041 1411348.104 2628098.437 3086173.76 2204841.466 3022172.99 2242226.848 1269562.918 996025.8422 944481.6607 2103651.5 1367779.67 3617791.807 2366957.055 4065368.886 1471143.28 2014838.921 3921170.75 3185975.358 3514116.29 4655027.563 3133394.156 2474749.203 3169266.838 3935287.838 3592340.615 3871396.996 1528841.728 1922722.818 3546000.927 3518432.816 5522897.333 2224614.872 1981543.259 3359729.559 1925101.079 1932592.793 1819890.502 1390297.557 2379680.944 1595165.641 1576007.549 2629943.101 1867907.111 1891473.522 1359245.122 2029241.628 1801982.989 1532253.604 1878196.602 1921274.999 1046692.614 1374434.135 998468.9029 1326210.044 1370521.193 1248025.167 1479450.506 1814616.982 3136215.07 2637641.044 2595800.856 3025511.007 3087733.427 2297429.129 2912579.583 2872103.119 1486622.929 1203179.191 4012340.969 4060504.659 2618233.278 1218035.509 2168046.868 1933568.355 1441253.099 4118761.493 2190392.495 3176847.663 3593576.782 2303979.481 2368205.406 1871518.866 2421987.065 2151112.743 2327262.751 1434004.447 961103.5329 2078232.358 2155279.206 1935077.395 2663048.149 1637819.53 1706470.658 2224823.593 1285128.282 2220241.898 1629590.495 1787687.914 1662926.142 1025147.979 2031964.995 3235284.661 2103348.175 2758406.326 3287889.992 2985329.118 2330213.763 3483839.942 2396763.072 2066979.475 2373493.395 3475661.76 4019442.259 1842123.788 1938553.036 3425776.98 2647269.442 1463768.437 3119383.666 2761152.013 2584360.086 1878107.789 1477108.378 2571623.601 2160781.392 3478430.153 4218878.247 2681123.451 1848697.87 2029689.266 2246293.044 1561718.256 1334706.58 2067909.802 1821418.795 3201514.093 2092275.585 1712180.613 1215257.39 1428793.604 1554596.121 1616157.078 2639957.235 1479206.834 1468302.023 3231881.188 3744782.337 1788631.914 1116578.822 2500465.319 2533991.178 2373478.053 3077815.146 - - - - - 178.9907 138.5 4 178.9907_201.9 6573549.78 0 1636743.921 0 1878264.506 4087411.157 4617340.529 2456978.769 4354762.709 8014982.775 2508243.413 3622463.759 1209502.674 3846122.49 2774929.75 3041700.239 3966258.51 0 4044269.926 2985919.253 0 2772219.812 2243423.36 3144557.868 3074769.222 2895450.789 2482518.07 1439491.618 0 0 443228.0054 0 0 0 0 0 0 0 2147634.509 0 0 0 0 0 0 1612450.497 0 0 0 503240.6117 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2009805.82 0 0 0 0 0 0 0 0 0 0 0 0 1621454.085 0 249187.3878 0 0 0 0 5552472.146 0 0 0 0 1201223.139 0 0 0 908841.9442 0 0 2422610.892 0 1748734.177 0 0 1456802.935 0 1416227.998 0 1101044.471 0 0 0 842395.7042 0 2340300.763 0 0 2919047.392 0 967770.3683 1349493.504 0 0 1662312.177 2004463.908 0 3444846.815 4668111.458 863246.7829 2151882.485 1852877.95 1986327.026 0 983060.1638 1317416.987 0 0 0 0 0 0 0 0 4096323.618 0 4859361.814 0 2302787.566 4008074.313 334967.7993 2186034.943 0 4508428.149 109459.7773 0 2437391.647 1790767.225 917394.5545 3226679.559 1664192.731 3467330.465 0 0 0 1877381.296 105836.1837 0 1619286.631 1565958.793 0 2251492.19 3670744.116 1228763.755 96186.593 2339576.512 2948159.388 6827332.921 0 1218324.151 4059445.518 1598303.673 0 0 0 0 0 - - - - - 178.9907 201.9 4 178.9908_10.3 1062729.74 228869.1814 308533.7915 255814.585 335122.1089 362191.6447 344544.3792 517008.5297 421538.1448 364302.8344 433130.9621 316781.399 259222.2143 272139.7366 393632.4243 330116.7781 379334.844 453986.1147 397135.6848 383339.8153 343542.842 414034.8594 406280.7187 377083.7406 379648.8254 371444.0871 221818.378 331052.5983 357498.1755 310651.812 469166.7532 222169.5755 279991.1574 257441.9653 330687.7391 227739.0366 257413.4644 233344.3005 311406.027 294445.8462 341049.5984 232150.5586 291219.5866 374843.7078 240141.6576 277000.9139 204835.3493 230182.698 274243.1532 319275.2205 328654.1988 326228.5086 332857.1691 331297.7164 297992.6637 392337.3009 354901.6992 461776.3449 429464.9009 333093.8768 271700.9215 346329.2178 482933.5029 1158333.787 316171.2501 457027.8197 412125.7814 317471.1698 304224.2752 471266.3504 376052.376 446660.8686 357820.8122 364014.3814 234585.1569 338433.3258 366198.2915 247091.2128 218889.1832 244130.3942 278207.0012 307659.9182 348509.7464 307889.581 349907.1671 317109.9088 256315.4857 250649.7183 381923.5719 282932.4192 271532.69 300506.5556 290328.6889 207540.4589 285671.1835 244231.8404 250931.795 352193.9561 324753.8483 293644.863 513094.9515 447279.4779 351992.4288 245989.6427 536881.1766 380749.0621 476172.8619 444001.6595 355377.0087 407507.8155 165655.803 291964.2689 453457.8506 385732.6655 424337.1486 292131.9085 188947.2065 316982.4499 480962.1353 331479.2238 261403.486 226346.724 415982.1605 336682.3481 271379.9895 162880.6035 128644.3456 394225.6038 138423.8201 183424.3974 306295.5025 506727.0471 240973.0512 415690.0658 513310.8736 423730.7672 210110.5771 118002.9818 431112.9059 314051.9063 618689.2848 387072.5824 197056.8829 178093.5192 213678.6908 233684.6608 376630.9961 291038.5854 350573.4338 471858.7717 411283.801 402428.8749 273192.6426 162679.3052 121751.3969 289960.2744 197996.2469 271049.9074 447052.7584 268369.0582 301219.0077 164400.5756 205792.3035 255655.6813 89672.8599 332070.6448 408238.7701 342545.4675 264018.3198 483545.9131 603287.0374 388156.7033 408371.7364 223311.2118 406131.7935 373796.3505 283789.6692 596559.5711 329496.7241 507675.6386 505934.9267 470171.5239 566972.3282 337769.7926 119988.466 390011.2871 178685.2454 474895.1232 176000.9245 382337.4345 232415.4062 - - - - - 178.9908 10.3 4 179.0182_134.1 0 0 0 0 0 0 0 0 1066579.821 0 0 0 0 0 393362.2873 0 0 0 0 0 0 0 0 0 0 0 1572646.176 514253.7234 0 0 0 0 0 1215894.142 0 639182.3021 0 0 0 0 0 0 0 0 0 0 0 0 0 264865.3494 246902.8712 0 525853.0646 276441.2745 0 423758.8812 386870.763 742411.1397 0 647795.1067 394557.6479 336253.4653 0 0 0 0 391798.9261 0 7436331.966 600126.0104 374874.1953 0 357356.3753 306308.8075 246333.3744 656928.6384 480695.3404 529565.7439 392846.5125 439808.6837 388860.1404 0 0 0 404990.1359 699621.7521 344597.4456 595415.3628 246755.2866 0 444738.0105 361369.831 197318.8775 0 0 0 0 0 0 0 419766.0012 0 0 5755595.072 675792.981 0 0 355459.9675 433364.0106 3375841.128 565421.8544 443992.3192 701210.8812 461886.1547 815342.0498 845722.1229 207778.0065 0 591644.625 61268.52104 170465.7789 0 271151.5928 623827.4961 616708.4539 551848.9226 234818.3852 1088390.126 284930.9169 826999.1355 0 365100.2998 2907425.311 456906.0694 269803.9724 215640.0212 338986.5967 149396.4473 475954.0699 0 0 0 0 0 0 0 0 0 184565.4016 167580.3138 0 464483.2546 2652266.399 489312.3405 289107.3531 0 304109.004 0 475455.8396 154900.9898 0 1213444.11 0 0 0 0 791045.7659 368193.831 0 0 473064.245 0 414761.7737 0 0 0 1186536.996 534014.899 634599.2867 2759077.795 0 0 0 3438853.717 834691.0624 0 223379.8411 0 0 0 0 C00928;C11143 Mercaptoethanol;2-Mercaptoethanol;Thioglycol;Dimethyl sulfoxide;DMSO 2M+Na;2M+Na Multiple NA;InChIKey=IAZDPXIOMUYVGZ-UHFFFAOYSA-N 179.0182 134.1 4;4 179.0304_72.9 338730.6504 496355.6964 3470846.416 0 872899.4938 882303.7148 2391648.994 345474.7608 0 453634.0967 182034.2854 2285404.779 1153360.785 177886.6566 0 214719.9186 308889.7656 0 547124.8551 0 249177.6965 388062.4744 225328.1678 526790.2629 719571.6806 810901.3241 1337508.348 1496204.862 205141.4753 153587.1796 704510.5347 300176.5636 240252.2083 131569.8265 184459.7639 99745.26844 0 219763.0884 159004.7381 690292.4736 0 909796.7637 221193.6056 253459.7795 683934.1143 816436.672 0 1721735.163 0 0 1858130.722 229204.6583 216174.9542 682500.397 126780.9949 0 0 0 0 0 0 493486.8703 4752159.232 0 0 0 0 634954.3943 0 110231.8265 907638.2852 749778.1339 549494.7435 114740.1185 523799.9479 312720.4303 0 0 0 0 0 0 452884.0961 149260.5309 789394.0291 0 991430.5479 217131.088 0 439543.6919 1039319.728 328258.903 462925.2327 389443.2357 270590.3537 315940.4533 322758.1026 1972785.458 0 0 767978.7788 709492.0887 265829.9297 0 1436269.251 0 0 0 3033109.687 1563514.248 1401181.349 80302.39948 676842.9938 572741.359 0 0 0 247068.8817 0 0 104575.5416 50663.06459 558915.5213 956206.3416 0 205940.5038 1078221.689 393085.7339 325483.9628 1588618.778 291981.47 0 2630889.72 0 164593.8669 0 402916.0876 0 897390.8132 293888.6003 252797.1261 268769.3091 1295370.019 0 0 0 1114963.031 0 0 200119.846 354261.2354 0 0 1277706.377 295825.14 262545.4347 0 512163.516 0 249730.2919 332985.6831 735038.5736 1839396.765 5182235.772 169734.4051 252468.2822 350815.6746 420188.3491 0 330337.0392 259373.8038 897023.1302 1208776.179 336041.131 327378.465 330604.0963 279447.9263 0 707236.4852 279244.6879 345064.7824 174054.6107 1515514.707 299563.94 275526.5063 289290.0947 293898.794 0 940893.1567 0 354472.9829 C01444;C04112;C04171;C04558;C04559;C04634;C06210;C06321;C06760;C18311;C20710 Oxamate;Oxamic acid;Oxalic monoamide;3-Methyl-ciscis-hexadienedioate;3-Methyl-ciscis-muconate;(2S3S)-23-Dihydro-23-dihydroxybenzoate;(2S3S)-23-Dihydroxy-23-dihydroxybenzoate;3-Methylmuconolactone;4-Carboxymethyl-3-methylbut-2-en-14-olide;4-Methylmuconolactone;4-Carboxymethyl-4-methylbut-2-en-14-olide;16-Dihydroxycyclohexa-24-diene-1-carboxylate;12-Dihydroxycyclohexa-35-diene-1-carboxylate;2-Hydroxy-6-keto-24-heptadienoate;2-Hydroxy-6-oxo-hept-24-dienoate;(1R6S)-16-Dihydroxycyclohexa-24-diene-1-carboxylate;cis-12-Dihydroxycyclohexa-35-diene-1-carboxylate;cis-16-Dihydroxy-24-cyclohexadiene-1-carboxylic acid;2-Hydroxy-5-methyl-ciscis-muconic semialdehyde;(2E4Z)-2-Hydroxy-5-methyl-6-oxohexa-24-dienoate;4-Methyl-3-oxoadipate-enol-lactone;(4R5R)-45-Dihydroxycyclohexa-1(6)2-diene-1-carboxylate;(3R4R)-34-Dihydroxycyclohexa-15-diene-1-carboxylate;DCDC 2M+H;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 179.0304 72.9 4;4;4;4;4;4;4;4;4;4;4 179.0405_52.4 340596.9018 0 1080292.195 0 0 0 1766237.624 838598.4809 313863.8984 0 0 1047533.313 389232.8719 3523226.39 863318.9794 0 360062.5055 814724.4799 2031774.143 1027033.418 1856871.034 0 886717.1196 361159.8078 0 0 568272.1577 2477671.316 0 3282011.26 343511.6111 313731.6873 344649.0224 161934.4423 0 304787.0144 5256013.475 222454.8009 504373.8559 266925.9986 0 0 0 0 3147663.648 0 0 0 0 0 3703566.93 1751021.904 1668875.705 1965702.23 903647.2739 2038146.821 875553.4532 1150815.699 1035466.44 1204171.045 1492675.159 729337.5485 3535602.649 537664.1051 706532.2542 2411882.181 909573.362 390266.656 581961.0891 305965.9533 4579242.654 1695049.844 1322067.927 1273502.603 715577.0599 0 263046.4175 976478.862 994198.5302 382185.6267 1571016.977 563271.0852 594652.8528 0 471350.6891 0 2393258.644 388372.3368 2626839.746 677964.8537 2389687.774 441863.2407 1055265.399 40437.45591 0 0 0 0 2744458.159 70825.74553 1546610.958 1658906.318 1301731.513 590315.5782 1044067.897 425546.1159 765999.5554 0 2987260.057 0 1081893.63 2052194.144 0 375215.0675 1382545.687 107341.128 1569583.617 423692.8365 974817.84 2528488.782 1668866.899 1897221.952 285419.7205 371586.2972 0 2722199.7 1461768.607 2820501.299 0 0 0 334484.3159 0 472020.0322 0 481585.3015 239219.2016 340587.3097 0 107419.144 626439.9705 146003.8853 125462.2342 3242072.107 4264034.946 1742657.896 391630.5996 572857.0777 1345657.123 3107130.608 465792.8983 1502067.105 880940.799 2303403.356 771136.1063 472261.2621 1250056.947 433955.2756 1002790.05 672838.3692 0 0 1253011.941 990845.7132 3785925.461 524423.0951 670738.7688 1419992.634 1271286.802 8206214.657 326989.3528 638157.2043 1490958.229 631839.8748 1196795.203 0 467925.3444 940901.9498 264418.9312 709980.4376 446284.4974 488403.9578 438116.8582 842648.8492 1176885.635 1473533.427 564377.2636 1986649.203 328716.4208 0 4326933.864 C08270;C19278 L-Canaline;Canaline;N-Nitrosodiethanolamine M+2Na-H;M+2Na-H Multiple InChIKey=FQPGMQABJNQLLF-VKHMYHEASA-N;NA 179.0405 52.4 4;4 179.0452_51.8 0 0 0 0 0 0 241546.7448 0 1298110.592 0 0 39958.58516 4353483.211 631042.7157 0 0 2459062.159 0 0 0 4179748.852 0 0 395266.5125 0 0 987371.3098 5262499.449 0 0 55706.57474 101396.8775 280722.0213 142872.5407 0 5034080.657 0 0 60426.92765 3228879.84 0 0 0 0 0 0 0 0 0 0 0 0 558495.0476 2306645.835 1184838.994 446792.5498 1149606.433 2770491.02 1401941.082 1391663.483 1066932.501 2189017.497 0 0 0 1281442.542 597548.221 382323.1461 2778768.111 1808001.484 3407994.648 2399541.426 730667.6745 2077116.013 600582.9543 5978734.307 477878.145 491059.6266 2660833.551 1231915.88 4316026.419 0 404707.9336 479567.205 413889.9472 2421109.363 522934.1982 3609393.084 302860.2861 1299014.108 448185.4533 1385340.444 445224.6623 430955.3378 0 0 0 0 0 0 460301.7703 215769.1367 120956.1023 1262498.168 6237301.593 45492.26134 586524.2209 0 0 4646140.064 2292265.717 666053.3524 0 0 1166154.732 2386131.173 3058511.288 1183214.087 91646.41982 0 193339.2709 294889.8504 2584501.308 2390121.893 347619.6586 800064.6867 0 1139272.253 0 214512.4853 1835721.057 486561.6877 1311822.777 221919.6885 560144.599 0 2097052.05 38748.58385 5141626.935 0 3428690.908 1074499.393 0 0 0 0 0 0 1079531.726 368260.8583 0 1254446.459 391147.2126 1421589.913 262365.3648 310537.194 0 0 293724.0249 2445088.475 4298440.367 0 0 0 0 1467908.717 0 363676.8571 729475.3596 5884894.133 970359.4947 2486378.972 667174.1912 839333.4587 278652.2633 0 3225997.146 2199347.458 0 0 4910448.016 3528720.484 898218.1169 1490813.73 311993.7255 306004.0039 290842.2814 0 0 0 846783.8768 C04454;C13673;C14090;C14099 5-Amino-6-(5-phospho-D-ribitylamino)uracil;5-Amino-26-dioxy-4-(5-phospho-D-ribitylamino)pyrimidine;5-Amino-6-(5-phospho-D-ribitylamino)uracil;(S)-ACPA;(S)-2-Amino-3-(3-carboxy-5-methyl-4-isoxazolyl)porionic acid;1-Naphthaldehyde;1-Formylnaphthalene;2-Naphthaldehyde;2-Naphthalenecarboxaldehyde M+2H;M+H-2H2O;M+Na;M+Na Multiple InChIKey=RQRINYISXYAZKL-UHFFFAOYSA-N;NA;NA;NA 179.0452 51.8 4;4;4;4 179.0485_122.4 0 403545.0321 0 120037.4765 2008677.229 1570671.088 679007.0027 682811.4632 1181132.587 1013484.52 2197289.028 2118424.838 2058043.944 1674308.234 841193.2942 2485072.209 2310508.837 766778.1334 1889347.472 1118957.663 2001258.318 1780352.696 965979.8061 573501.5477 1870510.674 2064629.176 610038.4267 1861321.678 1720157.178 845877.1331 1337079.295 768348.4243 2148286.629 1510415.58 1269069.655 1960946.201 1792211.624 1765077.953 745098.9003 1109121.653 980419.5832 1867884.768 1821073.67 2151608.467 1972804.615 2195171.62 487982.2231 257449.7821 694382.5434 722498.0474 556893.1383 414941.7505 781912.3664 618118.2532 1853262.003 1234602.259 830276.1099 1202340.497 1392143.921 1590416.387 872462.7517 1299333.975 2294072.784 1788092.416 1290844.659 932138.22 1183775.603 1844021.618 2549423.751 1605714.949 889225.6257 1458822.001 610999.7435 469859.9456 1135251.175 2299140.228 1518544.373 836765.8038 1585879.109 1510220.28 955773.5848 1105901.394 1941419.076 2660325.618 1594497.335 1399847.672 2023948.882 1331854.465 1441767.112 1693070.72 1196340.723 1650609.009 845555.9106 1301864.974 514910.7557 670020.0692 548530.9168 289120.8434 382969.5655 444842.1266 476060.8602 470513.0541 1756017.949 835809.9095 529237.9945 1306365.195 1578059.476 963481.7299 1746239.341 1882336.792 1328521.113 1346796.964 1413791.986 1657771.884 974477.4177 909315.0103 582730.8902 1270115.265 1040809.274 1662265.82 512637.2105 529612.7113 1043205.796 1204787.982 2992257.752 2766431.464 1351321.877 1508284.222 2670088.961 3120513.464 2470764.972 1928660.107 2030356.231 979185.8584 2168962.119 1063673.99 1475279.505 1244331.423 1443432.58 1196587.181 1530445.136 1433046.431 316141.0842 622587.9271 485388.1427 474783.3648 477530.5392 579981.3038 403573.2678 561238.9967 1216759.856 800631.1386 629509.455 826059.3848 870995.4057 1112042.403 1676436.489 2208066.4 1369035.572 1952511.648 1287774.45 1719101.431 2067585.368 937095.0695 1569427.022 2064807.805 1753787.547 473356.4278 465043.3213 1697390.447 2735647.471 1761595.181 746007.4111 2489810.477 3099086.896 2360918.496 2383695.8 1281658.813 1190997.668 2035270.953 2047245.945 1141667.383 958430.5795 1528378.104 671837.416 1459552.538 1460992.306 462973.4861 363259.7663 449580.6732 653493.5437 C00438;C04209 N-Carbamoyl-L-aspartate;3-(Carboxycarbonylamino)-L-alanine;N3-Oxalyl-L-23-diaminopropanoate;L-alpha-Amino-beta-oxalylaminopropionic acid;beta-ODAP M_[+3];M_[+3] Multiple InChIKey=HLKXYZVTANABHZ-REOHCLBHSA-N;InChIKey=NEEQFPMRODQIKX-UHFFFAOYNA-N 179.0485 122.4 2;2 179.0542_112.5 537657.1592 1728711.384 1137153.86 740294.2994 4849161.843 4792923.207 0 2792821.033 3306268.366 4658841.598 4122809.154 2925760.269 4141951.813 4151918.739 0 5467144.351 3193990.899 0 2987788.406 0 3476649.648 5588378.764 2192131.095 632931.6651 4859267.733 5035568.961 1942394.547 3408964.16 4476932.179 3364013.699 3226458.731 2756244.892 4549899.013 2992800.83 3358719.697 3733259.662 3411728.343 2548210.562 2043580.481 2184761.888 2773356.396 5476897.356 5162940.648 3955201.545 5206470.323 4992410.424 1100518.824 997209.4971 773134.7291 929707.8571 336746.418 355530.0884 1495733.799 1706806.119 3949781.056 2131430.215 2217921.385 2672848.475 2621009.282 2891917.619 803068.6064 1657895.16 3926779.901 3748193.461 5090284.137 1932112.798 2394890.106 2974274.121 3064736.004 3008608.821 2121018.842 2875704.057 1277033.412 1206414.466 2739102.209 5390842.449 2718340.456 1829850.127 3126465.609 4483538.792 2767930.734 2553584.926 4897431.441 6185569.986 3175941.175 6661380.816 3935411.839 3086418.811 2614734.816 5730494.051 2524702.682 3844140.257 5461449.644 6166614.528 471138.5212 425038.8459 904028.037 786792.167 825138.6752 424249.0182 934357.6799 985202.1121 4138347.776 1689299.419 3691806.494 2378528.285 2815257.745 2770515.889 3286174.076 3106594.147 4518945.287 2449371.055 6023747.606 3939875.959 1878158.167 2507413.105 2290087.421 2716121.904 3341890.89 2658496.37 864443.6906 704032.177 2837936.308 2534431.047 4484824.091 5434665.973 2686808.799 3746753.876 8134459.182 6448467.209 5271986.603 3860523.111 4059936.844 2393741.691 5697531.291 2460555.828 2470478.261 2739179.998 3299189.794 3371646.437 3848600.36 3388151.909 597514.8283 685786.6666 763811.1542 828961.2268 857830.7723 648808.5258 724416.7904 812608.1718 3711815.305 693728.717 1280325.532 1110585.411 3363107.691 4982537.252 3368695.046 4333795.496 2595838.119 4171832.515 4536652.959 5264330.593 4694595.413 3574574.012 2077011.725 4449878.497 2614044.126 866670.6016 883837.2378 5359409.653 5525477.554 3426648.452 1381575.298 4377593.775 5191753.455 5891096.774 4231897.605 2580656.947 4081069.729 3504970.998 4776587.218 3719934.089 2968728.119 2441439.074 3320403.934 3326303.693 3063624.697 944000.4157 948583.935 822920.8125 1058921.158 C00198;C00204;C00273;C00691;C01040;C01115;C01216;C02669;C02692;C02779;C03107;C03269;C03383;C03926;C05394;C05410;C06892;C16737;C17577;C19679;C20251;C20680 D-Glucono-15-lactone;Gluconic lactone;Gluconic acid lactone;15-Gluconolactone;delta-Gluconolactone;D-Gluconolactone;Gluconolactone;2-Dehydro-3-deoxy-D-gluconate;2-Keto-3-deoxy-D-gluconate;5-Dehydro-D-fructose;24635-Pentahydroxycyclohexanone;scyllo-Inosose;2-Inosose;L-Gulono-14-lactone;L-Gulono-gamma-lactone;gamma-Gulonolactone;L-Gulonic acid gamma-lactone;L-Gulonolactone;L-Galactono-14-lactone;2-Dehydro-3-deoxy-D-galactonate;D-Galactono-15-lactone;Hexose-15-lactone;2-Dehydro-D-glucose;D-Glucono-14-lactone;D-galacto-Hexodialdose;D-Galactono-14-lactone;gamma-D-Galactonolactone;3-Dehydro-2-deoxy-D-gluconate;3-Keto-beta-D-galactose;Gulono-14-lactone;Gulonolactone;2-Deoxy-5-keto-D-gluconic acid;DKH;5-Dehydro-2-deoxy-D-gluconate;2-Deoxy-D-threo-hex-5-ulosonic acid;5-Deoxy-D-glucuronate;5-Deoxy-D-glucuronic acid;5-Deoxy-D-xylo-hexuronic acid;myo-Inosose-5;L-Sorbosone;1-Dehydro-L-sorbose;1-Keto-D-chiro-inositol;2D-23546-Pentahydroxycyclohexanone;2-Dehydro-3-deoxy-L-galactonate;2-Keto-3-deoxy-L-galactonate;L-threo-3-Deoxy-hexulosonate M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=PHOQVHQSTUBQQK-SQOUGZDYSA-N;NA;NA;NA;InChIKey=SXZYCXMUPBBULW-SKNVOMKLSA-N;NA;InChIKey=WPAMZTWLKIDIOP-NQXXGFSBSA-N;NA;NA;NA;InChIKey=QFXOXDSHNXAFEY-SREVYHEPNA-N;NA;InChIKey=WTXGYGWMPUGBAL-MGCNEYSASA-N;NA;InChIKey=APIQNBNBIICCON-FKMSRSAHSA-N;NA;NA;NA;NA;NA;NA;NA 179.0542 112.5 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 179.0638_12.5 192680.8831 64699.77982 0 0 0 0 949814.3724 3838143.095 0 3588751.67 0 0 1221392.284 7216868.679 0 0 0 0 1590887.536 0 0 0 53606937.36 0 0 0 0 1765526.408 0 0 0 0 27226975.44 0 0 0 0 0 0 0 0 0 0 1344918.711 0 0 0 0 0 712942.149 620711.5825 625252.02 671803.7072 693754.3907 726378.8477 822580.5451 58528031.99 536612.2412 439609.745 624199.9144 581666.2365 590199.5526 554543.9488 2870171.421 811466.0181 648804.3011 705863.0295 661594.368 652060.1742 593699.4832 558500.5813 487232.3858 675279.4737 712623.1827 6039316.567 630702.9614 800726.5181 969139.7781 712971.146 706528.026 738604.9241 591518.9134 615544.3279 608098.397 536393.3143 0 449520.899 461693.3311 473072.2136 533675.3345 606022.6994 503187.952 592214.3566 748009.5982 758302.062 560405.6802 634251.7036 1598251.44 1670298.501 1570563.267 1718365.856 1919380.45 1752667.795 1172897.518 1226345.534 1500300.002 1610688.614 1868219.353 1910498.061 2507467.79 2403049.864 2254799.954 1846519.246 1615461.869 2015720.068 2060779.669 1626089.634 1379018.343 930903.1846 1644438.034 2169947.982 1915496.349 1380776.525 1456156.998 1341084.778 1227728.662 1783195.405 2287753.526 2079364.993 2066883.91 2283212.622 1378930.525 1118267.623 1637960.567 1524440.707 1589037.905 14242856.49 1376272.212 1663102.943 1650771.881 1967572.214 2300684.674 2210993.584 1984003.262 1825292.989 1931273.008 1686871.752 1645106.189 2120665.062 1766577.295 1959406.923 1967513.441 1443820.513 1440533.654 1697216.541 2120498.314 1889185.173 2014712.744 2676606.09 1825498.661 1531606.92 1775738.013 1471212.079 1568206.502 1162260.909 1687293.432 1236317.062 1409364.605 1937968.582 2296093.575 1862736.375 18831094.3 1472465.895 1314226.856 1519358.158 1059240.309 1142622.324 1183514.064 1126980.079 1530457.321 1601734.073 799233.6851 1711680.327 1923628.254 2103902.079 1456551.082 1362221.419 1295241.635 1349280.813 1039180.846 1138631.596 C09782;C16281;C17759 Gentiopicrin;Gentiopicroside;Thiobenzamide;1-O-Feruloyl-beta-D-glucose;1-Feruloyl-D-glucose M+2H;M+ACN+H;M+2H Multiple NA;NA;NA 179.0638 12.5 4;4;4 179.0638_232.5 1326300.695 1760292.687 1067654.537 1400986.09 1646710.364 1920278.161 1454063.592 1676741.374 970305.5963 1345248.371 946604.0824 0 1854770.212 1756385.344 2284257.655 2185337.138 1279670.022 1777876.585 2082797.338 662733.1279 1127112.208 943947.6056 1482461.808 903085.6121 931113.1259 1640429.502 1563811.011 846487.7942 2173728.358 1881743.773 2013820.766 1266695.763 1820570.666 1079378.949 900786.2344 1209417.757 2206380.815 1127674.044 1947632.288 1472711.984 749781.6317 1399001.64 839139.376 1802835.087 1046588.414 1219036.985 894193.5058 1794791.516 883677.4491 1649631.012 1078863.474 1425683.688 1191895.877 1366862.093 2291613.53 1257710.899 2429090.612 2309888.317 2117663.49 1152600.135 1141975.208 937386.0039 1465233.868 1275709.493 2452532.672 1708863.429 1489074.453 1885453.385 1143059.802 835153.514 1663438.153 1528924.473 1615447.684 515928.347 1209481.757 1734160.965 1790398.136 1181791.492 2275293.221 2012316.259 1081543.746 1262522.526 1265956.34 1289482.266 1374675.588 1723618.959 866738.5452 1434128.392 1178528.88 1163693.897 1310052.988 1016864.395 910823.8433 1261817.224 1740639.841 793914.3305 1090899.95 867725.868 331990.5371 1680087.154 803514.1284 1103738.313 1422363.324 1667110.164 1371941.3 2361031.282 1704757.257 1104756.625 1987808.684 1804218.325 1758246.728 2243658.177 1593847.15 1311052.306 2122912.293 1085412.537 1612935.939 1952422.405 1517214.884 1237520.842 1708953.026 1268577.289 1874561.749 1783603.19 1330640.148 1659793.388 1127627.764 1120982.914 1047515.916 1819497.022 1271985.989 1097436.001 1919889.645 1783063.404 1331720.682 1633503.286 1817946.461 1262373.44 1158038.264 1174344.414 926022.4147 456395.9316 1258475.629 1234825.441 1118656.35 1074606.989 1086400.848 1337999.028 1258013.574 1218606.402 1659850.278 1139583.868 1578665.64 1612721.514 1085967.698 2062685.269 1315701.282 1507236.722 1629697.859 1766204.287 1603416.081 1468300.983 1357510.104 1447929.442 1001442.919 902205.9878 1819915.619 1700981.665 1770529.589 1846104.788 1570578.715 1304503.187 1954354.011 1251650.498 981293.4214 1126127.414 1563936.716 1364299.037 787042.4077 1084275.569 1700786.237 2033663.488 1004605.497 1278419.753 652092.4761 1917084.514 1332153.326 1193832.627 1685232.943 1183814.757 0 C09782;C16281;C17759 Gentiopicrin;Gentiopicroside;Thiobenzamide;1-O-Feruloyl-beta-D-glucose;1-Feruloyl-D-glucose M+2H;M+ACN+H;M+2H Multiple NA;NA;NA 179.0638 232.5 4;4;4 179.0638_278.9 1150059.405 584564.5531 898888.2746 902219.5361 358742.4418 1054998.005 395677.128 1065364.399 588978.217 1323022.537 1104326.376 0 1116020.894 785398.0161 1101314.264 2000494.99 1479686.512 538875.966 1564456.234 1277473.075 554810.8869 945994.1937 668726.2483 430647.9672 946215.1184 399875.9861 962793.1686 581574.6621 419802.2053 1475370.751 756897.7596 537540.7562 574405.558 769578.3883 902780.8653 506634.4812 1668620.312 689893.4784 1437962.977 1465589.196 676880.4964 850215.5933 1434664.564 1294753.833 549688.0739 819474.8509 402235.9517 1461840.56 184645.8631 469983.4424 730425.3028 691627.2275 534729.414 794150.9812 1963259.798 1217350.768 1187669.278 788327.1015 1753462.893 1162934.062 918447.1888 846159.6409 1109594.083 919459.4659 2498336.24 574412.1496 546249.8772 587663.7765 1208649.738 727205.3832 713174.2677 569822.7541 2087889.477 641730.6581 394123.9064 1602665.356 378619.1053 786188.0771 1061698.02 1154057.64 295028.171 385706.9686 804115.9943 646526.5491 368633.8916 271734.4158 432714.2036 876634.4068 344321.6067 856087.4591 1146597.828 462203.9473 1033831.062 564804.0147 359213.3341 1493807.896 1083358.568 1821055.201 608343.6217 1201693.939 1128423.358 661799.0071 1413995.984 429957.6174 1350223.507 0 538486.0207 324960.3136 919772.6736 1116126.068 505432.8603 1794276.657 783104.8515 854837.5573 1488677.398 566630.257 805928.1725 343312.7523 541975.7247 927841.5659 1068747.956 897013.0516 1209003.083 1444013.184 449749.4386 508706.6659 992368.2594 502394.2235 957507.0833 199705.3118 407901.3605 613066.2664 947988.2813 302328.8033 1135256.812 970036.6874 0 433544.0297 854169.5211 430590.6816 1787139.875 931369.8104 1400433.992 1228806.145 1206690.65 1692581.388 1244618.06 575490.6555 1204600.788 1338269.046 500432.1095 1074389.048 596232.8275 1445920.003 909274.1992 352256.8205 827200.1838 1165415.231 1259488.2 235115.6674 1229345.674 1264077.947 661542.8828 577516.8551 869160.2796 848833.6249 662971.8401 1074924.694 276953.9326 845102.1371 1098212.377 1485548.982 123851.9906 730465.9984 203281.8053 405724.1237 1367428.42 960916.4255 446205.2367 829525.1747 1212833.883 860739.6745 979629.6753 1655451.978 909208.5196 1302862.62 390301.6616 666477.7031 405039.7623 472223.2185 0 C09782;C16281;C17759 Gentiopicrin;Gentiopicroside;Thiobenzamide;1-O-Feruloyl-beta-D-glucose;1-Feruloyl-D-glucose M+2H;M+ACN+H;M+2H Multiple NA;NA;NA 179.0638 278.9 4;4;4 179.0666_118.7 0 0 479425.4934 443425.9009 1713673.658 1141613.256 849111.4081 1455553.194 1195964.96 2343469.173 1636740.285 1987712.439 1406041.252 1507016.691 698064.9623 2455231.8 1322468.548 1104522.886 1840494.538 1222817.693 689793.1513 2566864.086 856165.1919 1091167.517 1869088.091 1839405.425 1196882.583 1617444.506 1963630.414 2268083.249 835054.9782 1413291.618 1265275.018 499459.3192 1700340.053 1990208.907 1707346.862 1596291.599 438253.0309 1013222.808 1337423.811 2294886.509 1703002.303 1090304.599 2000166.952 1871223.504 533986.7423 402276.153 368310.7683 352130.388 478099.9152 263950.4318 795936.3704 685923.2482 2042282.592 849770.7693 736996.9517 1337679.601 1347844.311 1715643.587 671348.3102 1063608.534 1873280.803 1391785.705 1715172.932 1147392.532 1179918.146 1774745.301 1738148.879 1680686.345 1171201.781 1553682.607 501884.5397 600073.6255 1348695.52 2306276.814 1758821.915 898394.3766 1522330.554 2061330.998 819140.0904 1212439.843 2488804.499 2027416.922 1538130.82 1998801.5 2274994.156 1102324.306 924127.6614 2451239.902 846679.8874 1269999.753 1833674.646 1878281.171 279747.3399 165865.4386 218880.5271 422987.5655 411614.11 319781.3231 633553.4588 659767.2615 1744896.22 880554.9147 1587269.961 1202717.976 1411908.991 1374803.143 2018813.121 719096.1873 1722168.123 1043175.298 2761272.048 1733734.143 982038.0405 1213263.627 1187624.934 1257316.17 1816585.031 1691238.344 567003.0104 672520.3909 1672529.008 1436124.48 1205675.052 1770051.658 1483502.627 865331.2839 2103905.426 597201.6358 1918889.321 1407416.566 1754350.306 1357146.638 2248489.341 1393819.032 1440432.456 946372.3653 1685644.394 1882510.569 1336724.145 1911066.497 511134.705 453845.7783 606065.4868 436306.9833 437722.9852 368923.3068 448491.4457 478191.8159 1988898.693 703100.843 870533.523 629232.382 1708919.801 2033694.076 1439213.589 1397979.469 789146.9205 1489024.43 2011596.159 2454846.558 2088904.82 2302317.208 1681744.094 1732895.272 1554804.385 357500.1706 335920.7335 1957805.74 2191229.515 1835952.109 1020202.405 2185549.293 1724926.388 1996107.331 1738898.688 1521419.527 2220895.476 1517071.717 1662027.798 1746310.539 1071402.945 983919.9676 1718076.974 1247485.127 1019671.674 358190.8769 405668.3767 418943.8451 313882.6272 C01044;C07675 N-Formyl-L-aspartate;Pioglitazone M+NH4;M+2H Multiple InChIKey=MQUUQXIFCBBFDP-YEQUQEJONA-N;InChIKey=HYAFETHFCAUJAY-UHFFFAOYSA-N 179.0666 118.7 4;4 179.0904_91.5 2762576.448 1139041.179 1243792.594 2095436.997 1964058.74 1987156.89 992854.4597 864923.519 1004545.85 1189330.324 1767828.096 723926.9322 1953037.691 2670990.665 1326666.486 1992910.081 572273.478 242650.2672 1138817.123 1252804.076 1613013.416 3966646.634 412426.6722 783429.7207 2841804.513 2681264.376 1595680.133 1521892.165 2334907.431 1263609.827 1301426.672 1277923.105 729065.612 822453.6915 2213890.828 302316.171 2119895.901 1849283.214 751188.7196 1696529.552 2517549.146 2337164.407 2431092.92 1762633.585 2894472.514 3024327.632 3195100.609 3109686.205 2868871.803 2172859.712 2195549.233 2120649.752 750417.946 926300.3065 941978.4478 790026.8003 753423.3478 701000.7825 1303882.095 955589.3135 900371.6556 2035905.686 3900344.025 1510969.665 1398328.857 788360.8572 459647.4993 1008716.277 1308752.729 890913.2496 964607.3558 1038329.932 1095513.384 1028520.704 1904632.764 2531284.533 1375653.571 908797.8013 1975886.273 2343888.888 1690897.035 2102812.497 3490195.069 2443722.873 2770152.677 2015834.469 1733896.552 1057814.762 1769897.087 2902192.906 1231168.361 904831.773 3194012.603 3113300.229 3177200.261 3261735.396 2646817.781 2221399.093 2932780.115 2922708.775 705817.7766 605878.5466 2229476.863 514655.1878 1139005.206 1101750.934 1649408.156 2123470.608 3238108.198 1498966.459 1722322.548 1128714.119 3528869.168 2090462.857 526329.0474 708256.1244 1014803.161 1306473.942 1321609.578 2038329.247 569273.3849 515955.1702 652777.4376 1684709.372 245930.9454 1643578.492 2330627.12 1241656.696 2472863.779 1872836.026 2268138.569 1027742.214 2074571.981 1007121.727 3840649.603 1267490.324 1347915.726 1583880.588 2823869.157 1732389.926 2730280.112 2708995.102 2726937.678 2996489.382 2417438.818 1850290.207 2549233.226 2553358.088 1014112.16 1006108.673 1626815.379 1034673.02 1091457.211 1068999.529 1542650.609 1781925.114 2199249.201 1092833.386 942161.4056 1199396.055 3175294.832 2965188.01 2287890.894 1562559.114 1516213.746 1290358.326 1037731.849 986923.0727 991119.8583 2351426.546 1315941.494 931223.6962 640910.4412 1757876.859 1831224.633 2003740.652 1409874.637 920677.6746 2039331.327 1536189.822 1685438.442 1402848.308 2012142.927 1579014.582 2224121.146 2088534.871 2143333.366 2661350.761 2674500.475 2124116.614 6088127.954 C08235;C16287 Digitalose;beta-D-Digitalopyranose;D-Thevetose M+H;M+H Multiple NA;NA 179.0904 91.5 3;3 179.0939_36.3 0 0 0 0 0 0 1212282.207 3913442.32 19929334.48 499774.5914 342636.7614 2961008.661 3767281.133 0 0 6902650.545 0 0 2775474.606 3013735.815 0 0 0 540459.0003 0 0 1757720.019 0 0 0 2805463.071 1982643.535 6073873.588 5951016.29 6789370.716 7715655.125 8584083.056 1961684.449 0 4323037.397 7636264.681 3301066.45 2936962.578 689905.6099 0 0 0 0 0 0 0 0 0 0 1066245.279 0 0 0 2823800.704 2744877.862 0 8647797.843 8730011.91 3572155.085 1246146.967 5886117.743 7245718.737 3385890.894 0 670311.9164 1648964.21 5149726.807 0 0 726935.3741 5322813.315 0 1782809.51 0 8307414.295 5299437.626 12289750.82 2554864.976 13168543.98 10819714.3 2636138.541 5581377.955 1305634.536 7041778.855 2569077.425 1581607.523 0 0 0 0 0 0 788038.7747 0 2001647.955 777790.1876 806174.0968 2488239.281 6793978.986 2819849.205 6650999.704 3497068.956 2802544.799 4613747.259 29700467.27 2027992.15 2162551.532 3638478.73 0 0 2581473.839 2551000.197 2492270.929 1684209.144 3667620.766 769874.2126 942158.5282 4146550.693 4495247.277 1297578.466 1547587.528 1377896.621 8605834.93 5671314.056 792142.5894 2339949.254 2495407.208 0 6337834.674 6864404.536 2813545.043 2353993.453 3267636.328 1044874.09 2320548.521 803277.5866 772139.5103 784477.5814 789933.9054 847865.3549 680736.4313 0 663881.5464 802621.8051 760246.1471 1088957.132 2502370.386 3717730.616 6626557.614 2106414.25 2551149.47 15545924.99 17715795.33 3003999.877 2874712.167 4722977.858 3824744.01 0 3426074.908 12725052.93 2015641.366 748055.0091 694837.43 794534.5351 2624186.922 647913.5192 3158707.398 2327765.741 4526032.736 706745.1865 3149724.092 2903388.762 695525.0411 773505.9886 701425.9526 723237.9092 770458.2041 3167244.407 12367205.29 5197790.517 673923.4217 1025185.985 925324.4341 726364.6657 678883.5527 655918.1841 C08202 Bethanechol chloride M+H-H2O Unique NA 179.0939 36.3 4 179.1067_141.6 1063640.865 865695.0332 771025.0009 532177.1796 1199825.23 1185126.204 1155621.912 1177289.479 1007740.904 1561209.897 1181561.429 141109.9691 885573.2399 1397899.109 1254181.021 1527488.423 1313729.684 1009556.128 1099834.024 1028303.718 1264002.6 1267583.349 996377.4376 667285.6969 770179.6377 1189104.787 1212290.407 1267013.858 1366029.371 628828.009 1251220.474 1081143.991 914811.2961 363039.1157 1023695.17 1015810.65 879254.3145 1280978.325 995958.0522 1208339.209 715310.6451 1148595.305 1430145.634 1099796.751 579684.6153 603775.6925 536519.1112 408026.6895 716929.8681 1171177.632 1221561.438 678873.901 864479.0658 829795.2791 1147171.84 624363.6367 1296827.656 1295485.967 1137192.281 818209.417 1420252.391 1107735.629 1209702.651 1953030.512 1227558.814 969224.208 1092747.343 567743.437 1034110.288 836412.9698 977650.6521 1055423.394 767414.3941 719422.0913 1005360.715 957377.7205 1095797.723 565923.0484 304452.9594 847315.3551 1037735.108 1005512.968 709895.6352 1012803.166 1051601.443 961064.3729 1043950.226 968976.2149 736631.0125 984050.9334 935644.7548 992660.2142 613780.3845 521559.2228 1652008.194 854012.8291 653276.1003 550591.2312 1318483.591 931341.8416 900677.8139 492375.2929 1407414.515 1018411.206 946062.4851 1132827.912 865050.9418 1279588.282 1181262.418 1474579.082 1359156.761 1244499.544 1415002.547 1188220.248 1117910.822 951589.0654 1040295.479 1232382.671 1050044.909 963906.5697 753358.3849 964679.3063 889732.2309 1004059.822 765931.9089 798859.4958 1011644.899 1053550.902 1274766.741 1262114.934 1080985.881 949326.2447 1201758.769 852468.0632 1272753.54 808025.9878 904792.593 1185259.281 900863.6744 990275.6198 953764.2487 1092870.121 666269.8187 762422.9612 1581649.252 403291.4457 1102279.857 1192190.77 401980.6892 888199.2644 1462846.407 903677.9058 807537.2387 886632.4391 789582.3902 907980.0106 1248450.797 935629.8015 627526.9284 932114.6762 871703.8574 1119806.298 1697050.548 1442515.977 2070540.684 905525.5806 913803.5092 824226.0113 922724.9888 1074338.704 950268.5225 1093892.292 935056.4629 986371.9607 926097.0611 537050.1863 997778.6587 1008169.718 921134.8846 892478.0903 757381.1841 886891.1361 977505.6748 773007.7596 751158.9392 930675.8854 639273.4244 689915.7092 999404.4323 1006926.545 1395514.223 C10454;C10478;C14535;C14709;C17663;C17665;C17666;C17782 Methyleugenol;O-Methyleugenol;Eugenol methyl ether;Methylisoeugenol;trans-Methylisoeugenol;Isomethyleugenol;4-t-Butylbenzoic acid;p-tert-Butylbenzoic acid;11-Dimethylethyl benzoate;tert-Butyl benzoate;3-Phenylpropyl acetate;Hydrocinnamyl acetate;2-Phenylpropyl acetate;1-Phenylpropyl acetate;35-Dimethoxyallylbenzene M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=ZYEMGPIYFIJGTP-UHFFFAOYSA-N;InChIKey=NNWHUJCUHAELCL-PLNGDYQASA-N;NA;NA;InChIKey=JRJGKUTZNBZHNK-UHFFFAOYSA-N;NA;NA;NA 179.1067 141.6 3;3;3;3;3;3;3;3 179.1067_196.1 1117659.47 1361173.382 822549.8401 983822.2863 1545405.318 1413933.802 1216920.788 1725693.756 1546604.124 1945362.349 1732966.887 1393777.282 1930955.523 2101288.733 1663532.832 1232207.833 1523117.972 854305.683 1593823.357 1552622.761 1873325.628 1879421.969 1060012.307 1837884.007 1508052.816 1745809.697 1785283.96 1977790.551 1962246.65 1669634.785 988623.5545 1461747.042 1700392.774 1556546.833 1754895.931 1481290.128 696914.3554 1367910.353 1436404.617 1778556.918 1614114.996 2721134.951 740659.1228 2117208.636 1303053.518 919828.4017 0 792596.0916 0 1294739.453 1353295.316 650613.3494 1466892.547 1056711.51 1671635.164 1812446.22 0 0 0 1484561.259 0 1482316.679 1620907.334 1643825.596 2703518.615 1162411.033 1549202.941 1684178.724 1967871.545 1682910.242 0 0 0 0 0 0 1331338.836 0 0 395791.6199 1821657.748 1969163.412 1004624.524 0 1442105.447 2080110.257 0 2277256.617 1728923.022 1088665.041 1662388.957 1207016.138 2137534.126 1863355.398 0 1445533.721 0 0 0 1351672.325 0 0 1566149.763 0 0 0 2252098.148 1930352.34 0 701305.8879 2358211.291 2591153.464 992431.3516 1052073.501 1484097.839 1007803.079 2201872.231 1099044.202 1000265.761 472958.3144 1668702.604 2312279.248 1004594.373 2102982.017 0 1951241.191 0 1558162.302 1042892.151 1678273.051 1072743.749 1964752.462 1458604.941 1040927.335 947537.0948 2161887.543 2084014.814 1592205.158 1536008.05 0 937571.1552 1112792.099 1068009.179 2052277.324 1514791.293 1749819.064 1959319.714 2291419.739 1838197.218 0 1402539.542 1899298.392 2403297.622 2386592.234 1884689.054 261627.2682 1537066.449 1703394.699 1575669.612 541651.6115 1106267.307 991950.4507 1815243.143 1465154.99 1693359.054 1125510.807 1830639.215 1496099.899 2015612.32 1441476.24 1187926.07 1135122.69 2439134.482 1225674.39 1028569.59 1150646.544 1100466.41 1024556.351 1079602.498 1185297.255 1276982.432 2235074.461 1315072.244 822605.1105 1238912.034 903307.1877 1041658.607 1039815.095 1215150.219 2249549.493 1556465.1 C10454;C10478;C14535;C14709;C17663;C17665;C17666;C17782 Methyleugenol;O-Methyleugenol;Eugenol methyl ether;Methylisoeugenol;trans-Methylisoeugenol;Isomethyleugenol;4-t-Butylbenzoic acid;p-tert-Butylbenzoic acid;11-Dimethylethyl benzoate;tert-Butyl benzoate;3-Phenylpropyl acetate;Hydrocinnamyl acetate;2-Phenylpropyl acetate;1-Phenylpropyl acetate;35-Dimethoxyallylbenzene M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=ZYEMGPIYFIJGTP-UHFFFAOYSA-N;InChIKey=NNWHUJCUHAELCL-PLNGDYQASA-N;NA;NA;InChIKey=JRJGKUTZNBZHNK-UHFFFAOYSA-N;NA;NA;NA 179.1067 196.1 3;3;3;3;3;3;3;3 179.1069_15.3 1763787.818 1583550.869 758061.4985 771019.7073 1526655.065 364318.618 1421369.924 872683.7987 799348.7733 1289758.151 681421.7901 1006297.395 685871.4546 957390.1888 1022047.061 1461161.269 536081.4819 692266.2434 785821.373 659889.5396 715402.9343 674259.1183 1593477.871 925346.8372 440109.0605 515518.983 841667.3867 751598.2797 623939.0761 661395.4896 1247291.436 613418.4437 1553811.655 689963.0832 587180.8936 637901.9848 781693.8186 498137.0154 813048.715 506418.2742 1055946.089 525837.9912 1078970.848 611449.6132 866192.9634 1104656.803 613533.064 614646.7632 965295.5711 1132261.718 668673.6082 622630.1287 758383.6122 575070.5546 1740634.702 1221944.613 1927058.393 2474526.882 838040.1526 804549.6598 1673412.041 844705.2587 742624.5339 1079053.055 736204.5639 957382.4958 786947.158 688919.8306 665287.8462 1059105.61 664786.3266 765919.3841 697597.3598 692267.5244 1376140.117 773782.4847 723031.2387 622609.3642 1205492.521 687549.0872 807429.8646 590042.8903 462026.4786 625202.6157 684381.9289 690631.4573 589449.3726 696939.2415 653391.8242 575842.3007 674171.8665 673585.5587 938908.7515 953721.6046 697303.1965 621505.3866 923676.86 1520295.219 531456.5922 609666.6428 1242232.681 1092232.689 663833.8156 1493889.485 890022.0432 1393141.175 703151.169 685845.9528 576705.5118 818134.3929 707275.5969 922744.0701 563157.377 611125.2246 592065.4825 740919.2784 646915.2058 1034031.75 563900.5256 804760.0665 671973.6887 1022840.834 643409.9118 635963.3936 715125.6326 458776.4693 612013.057 1351397.549 751114.7889 763418.0794 696034.4171 610323.8267 515686.5276 586347.184 916380.3316 865713.2854 1801590.124 912598.3533 751331.3449 1584187.68 1298896.589 1106456.328 663577.8004 669545.0677 1235453.681 1773854.385 889399.6974 512192.2864 800393.397 1346319.194 807606.9158 586916.6375 636208.3559 795805.3142 731543.1373 807752.6634 824459.5632 916930.1727 926387.9412 815945.5271 698627.2539 775433.6198 577706.8378 674955.7935 720334.4187 734870.2723 629167.624 1297212.133 1362157.544 1046600.723 978928.3151 782666.2638 538851.5734 622916.963 1040356.657 718410.0223 544218.5157 787441.6422 715265.2368 753795.7017 787521.111 821041.4184 1169940.154 952722.7583 1057258.766 1549996.569 1255469.615 747393.3576 745220.3329 1893651.687 629226.9782 C10454;C10478;C14535;C14709;C17663;C17665;C17666;C17782 Methyleugenol;O-Methyleugenol;Eugenol methyl ether;Methylisoeugenol;trans-Methylisoeugenol;Isomethyleugenol;4-t-Butylbenzoic acid;p-tert-Butylbenzoic acid;11-Dimethylethyl benzoate;tert-Butyl benzoate;3-Phenylpropyl acetate;Hydrocinnamyl acetate;2-Phenylpropyl acetate;1-Phenylpropyl acetate;35-Dimethoxyallylbenzene M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=ZYEMGPIYFIJGTP-UHFFFAOYSA-N;InChIKey=NNWHUJCUHAELCL-PLNGDYQASA-N;NA;NA;InChIKey=JRJGKUTZNBZHNK-UHFFFAOYSA-N;NA;NA;NA 179.1069 15.3 3;3;3;3;3;3;3;3 179.118_15.2 5460741.059 123560.5712 1473490.09 1771486.011 256894.5179 112878.5773 101353.5233 115750.9046 129541.9057 79459.6229 0 107284.3048 121438.8787 87812.73384 95958.65423 0 111639.2638 114672.4414 124267.1638 121680.1542 0 116053.2011 0 101758.4576 101094.7585 93280.62386 83044.28744 105884.3963 115368.6936 111877.8584 46904.28163 85684.91373 112212.9633 107753.8346 108055.7481 128225.6138 0 100269.0602 85970.86988 0 0 0 110350.9292 126667.2805 104381.467 116634.8155 1485283.483 1668212.694 545384.6949 2215360.47 3741817.421 4072548.192 90973.7768 78537.63347 75031.89574 109837.357 0 0 107008.6672 105903.4749 0 111163.5878 0 203760.6272 168610.6171 128269.0273 148466.3694 166616.3757 0 97995.04273 124466.9399 114458.8306 127187.1815 87517.74448 136057.3381 132474.0298 139552.1557 137434.0274 132153.204 140826.0452 160163.7096 177266.8898 111817.6658 126842.2561 101869.8055 103002.8629 84906.70415 108541.6273 109630.6277 102597.312 117853.8608 164839.0307 142183.9066 124774.2097 2309942.336 3587174.096 107893.1976 1021649.244 1299087.624 1208225.87 147533.2129 140468.7926 144988.2822 142199.7421 161457.3502 134792.2851 138693.5967 2492488.7 141692.8157 6926742.981 171569.4317 144913.0125 151814.6874 142338.2028 157356.0399 159137.3388 156517.2655 150931.0309 151575.0194 126867.6031 164934.5066 152831.3373 140724.608 155146.3901 0 152237.9525 154279.3896 152492.115 153449.5154 158528.4422 147939.5677 133358.8545 0 162053.7865 143681.9964 148880.5665 148609.1123 142730.3174 145345.8134 139863.8376 148063.1524 144065.9737 1593238.681 1014796.393 605453.4043 1521162.966 2648976.294 2499761.873 27446.1058 22579.08212 20023.35723 25504.71763 23276.37416 15706.17543 40154.15979 76281.78585 62411.18899 66076.87943 33082.86137 53930.11749 51725.37539 0 18005.08935 17938.49141 0 0 20352.14071 47755.90491 39584.68905 0 55401.81497 27996.18135 31774.27041 46098.9016 0 0 15901.29569 37424.34557 60818.44685 7877.529994 0 18330.36767 32428.56589 0 15077.58442 15930.03796 12080.91111 2549118.652 2440743.018 1418307.249 4778703.881 C01056;C03043;C16569;C20361 (S)-6-Hydroxynicotine;(R)-6-Hydroxynicotine;Glycinexylidide;GX;Pseudooxynicotine;4-(Methylamino)-1-(pyridin-3-yl)butan-1-one M+H;M+H;M+H;M+H Multiple NA;NA;InChIKey=IXYVBZOSGGJWCW-UHFFFAOYSA-N;NA 179.118 15.2 3;3;3;3 179.126_258.2 862341.8985 1127369.791 1503998.345 1267292.899 1138126.124 1420416.245 1325639.415 1003919.6 1298713.391 1014046.129 1164402.283 1399158.46 1778260.517 781168.1835 1290845.606 1766336.003 1192731.307 907036.2967 1542304.258 940479.3977 1626719.739 1078147.379 869272.3767 1220883.394 1802657.457 1071258.998 1259806.615 1376322.052 1255379.567 1627867.2 990957.4712 1071922.677 896910.4251 1538335.34 1083826.471 715815.5469 926605.9439 787035.7231 1168865.836 1214696.842 1466427.477 1202266.84 802029.9983 1160189.994 1354655.469 1508504.981 1570737.867 288319.8547 1057561.166 1301800.552 1141367.3 1480341.876 620718.0543 652968.6479 837778.2234 1692906.254 1288241.356 1334630.411 1630989.124 1170817.119 1015734.661 1706582.552 946594.662 693382.6758 1536797.043 1003209.088 1553318.458 1416504.581 1590918.909 637732.5477 1611501.743 1083995.612 667858.7497 1544884.908 1071415.08 1515771.719 1564915.644 1062891.282 639001.6242 1530167.493 1236085.56 1188348.112 355743.3779 1519779.427 1425869.016 1159315.801 1163744.766 1550847.444 1233860.929 759324.6895 1343092.378 1032015.626 1653986.764 1544750.318 1310188.823 1319319.99 1064798.332 1228764.395 1030747.515 1881460.346 594001.0122 620041.9219 1835460.768 1378366.922 1368936.296 979490.153 1061838.576 973246.8935 976459.3728 1629857.499 1265396.704 772363.2052 987335.0562 1154135.475 1259925.379 1574608.502 1495994.348 1809402.788 1122684.627 1437477.722 1510195.437 1192626.466 1536044.964 1764320.405 1198798.654 1297327.159 1319530.558 637925.9049 1547200.992 1570144.318 926419.4112 1224956.757 1178629.563 1119755.776 1361981.505 1266710.453 860573.1062 1319777.091 737776.3653 1355574.601 713642.3933 707696.385 1504139.785 907041.1296 1309519.217 1359124.945 1162104.389 1569840.963 781594.7543 252499.596 1360211.572 1279033.165 1508953.236 969977.9507 1666250.453 1164307.153 1084714.796 799102.5627 1192704.019 953641.563 1318324.318 1100858.063 906323.4143 894695.8688 946282.4562 1487062.685 1167704.871 1758629.823 845466.3172 1386880.817 1205191.453 1307745.299 1387123.618 945721.026 1756887.634 1378408.188 989676.9433 987421.1367 722571.7374 817922.2427 1291673.004 1251600.406 1414339.351 615975.4442 901641.0935 1513886.575 1321949.522 1873711.446 1858617.451 1108743.114 1758168.128 C06383;C12859;C14503 N-(Aminomethyl)urea;Estradiol valerate;16-Dehydropregnenolone acetate;3beta-Acetyloxy-pregna-516-dien-20-one 2M+H;M+2H;M+2H Multiple NA;NA;NA 179.126 258.2 4;4;4 179.1266_17.5 633013.3318 654003.4637 626938.1704 610625.5573 651076.0385 673221.5176 771963.4723 1532274.98 6309999.361 615886.3628 971199.1126 781281.0898 624512.1752 638194.3856 614250.4005 622212.4731 1005519.939 661944.0197 638575.6033 614889.3496 1053382.417 656494.0086 661314.6595 723496.4255 661077.5093 625881.9866 635301.3402 1334371.497 643886.4582 622005.9606 584179.0997 624964.9591 646523.4095 643175.0076 625693.0149 660763.4139 630937.2151 638966.8778 674222.7405 555067.8597 646133.5383 909605.0769 1087929.869 674308.8068 681684.5524 704440.6815 661268.5859 699458.4223 657609.1291 452638.0381 342238.7013 500232.91 527536.4682 546559.4328 671546.2967 479692.6185 491986.3712 521129.6408 330215.116 543508.1302 2088351.913 832897.5437 548188.005 514980.8726 801703.4233 702443.0059 1109239.46 978343.7245 622221.4453 0 963769.8194 3660395.576 779222.013 871158.3961 994148.8968 716118.6233 1712809.364 680287.0073 3039867.937 682552.7811 598946.1817 2485400.394 674905.6053 757962.7886 762486.0118 555708.0432 515683.9133 777428.4646 647238.04 585408.2967 710635.8139 572205.6615 643068.2292 556292.2708 431556.6551 760833.6012 399947.8239 439474.7368 442293.8206 326758.3246 515701.7766 551427.2813 379647.5515 412353.3811 841985.399 1419427.843 662839.5127 493398.6633 684862.3385 3534541.368 1014226.084 441798.7587 429993.9297 384392.1762 1828491.49 333405.8646 772305.266 1416876.89 1740658.524 758073.0802 486891.267 506500.5816 339250.702 980992.0978 1502411.161 330723.5476 1377952.393 488703.3422 1143771.224 373049.6527 1072776.104 1537321.806 1218950.732 480123.1695 1065757.098 1200564.889 521661.0928 1889359.116 1563630.666 2166792.015 441869.6748 486920.3088 469119.6925 415452.7523 401404.9485 321910.1735 338511.9196 312397.4297 426326.3178 398562.2413 664327.5168 1099601.622 551058.4634 520252.626 1251032.902 1615889.993 345566.0121 370689.2155 3244710.951 1701704.172 1338219.69 1408848.082 437361.2847 343585.7409 376952.2737 810396.4892 2967890.76 338846.0567 538735.6681 443438.6685 736113.6879 407368.7319 2399346.172 361021.1037 1401327.885 1558293.336 1504599.677 1195194.78 1439564.151 1137146.98 920353.3262 880419.7126 684630.4748 634832.1417 416535.0624 448838.5709 415853.7448 371418.8698 297096.1716 367066.263 353639.012 C06383;C12859;C14503 N-(Aminomethyl)urea;Estradiol valerate;16-Dehydropregnenolone acetate;3beta-Acetyloxy-pregna-516-dien-20-one 2M+H;M+2H;M+2H Multiple NA;NA;NA 179.1266 17.5 4;4;4 179.1431_14.9 1647437.306 4326773.654 470240.8516 1282431.005 909200.7118 800730.1865 275672.054 254807.0284 268588.9207 327269.7994 163705.1059 310079.1622 391354.8812 358983.6781 220560.9243 330358.8847 281697.31 308873.85 203979.5973 158649.0054 154805.6541 302556.5949 295199.4677 236462.7465 780736.2004 1179011.883 278238.7244 202286.0541 271928.5148 252922.4724 276187.9454 285150.6767 236091.4195 275048.6527 273000.7442 268726.9615 246510.2326 269715.688 238507.7846 274304.6941 263820.9053 292186.3178 260731.298 262172.5059 762969.1323 954532.8693 503869.5562 417140.837 4352456.796 4042618.698 421087.6954 485355.392 1109736.121 1147087.843 308914.5189 302328.1508 293345.318 172365.7911 210538.6098 332664.1174 379000.9827 374048.0993 413806.4165 1775256.281 308427.5482 314275.4625 0 338880.2811 266610.269 269249.1528 313680.0786 327293.5766 1146451.582 742490.5155 289174.4314 322599.1076 297033.8547 254030.6063 305078.8246 222873.8985 312718.2225 276817.46 278021.3797 318950.3816 238053.1674 265192.722 262981.8038 215319.8094 240954.3756 259067.5543 234603.4951 223884.0962 1264288.548 1127293.016 294198.2277 445371.1844 3955829.138 3877399.496 465719.0735 0 1191973.012 1213991.12 254695.0286 280298.7211 273294.1624 273761.0173 242633.5985 325672.5896 312391.9567 337943.1498 340351.1838 330936.8556 360357.3905 351642.0429 297749.3746 250304.5969 276121.7584 268845.5908 310412.5962 258621.2087 1343033.974 1291272.958 323011.6036 303296.0965 292518.5173 263408.2067 249123.5755 282168.31 272725.3457 274588.4264 250367.5095 248520.2654 250581.8462 253237.1918 293172.8084 163050.0277 289396.3169 292107.633 294330.4002 264172.2693 1337091.119 1032183.687 345060.5173 475167.2443 4518847.685 3795431.12 263126.836 356513.313 858922.7857 925836.9032 222163.7573 196523.1218 234136.6614 262504.4247 265758.2219 302684.6309 289449.0751 307832.9404 269682.7471 292333.0984 270364.8857 295568.71 250800.0257 243770.0407 253570.6563 298694.1383 247121.541 1168660.036 884461.7957 283450.321 254203.5867 269731.2421 294773.5354 270062.5054 240604.6754 239969.6055 395067.8686 232741.0052 229921.1665 240641.7598 236518.6193 240172.8564 250514.4047 279243.7406 196885.051 999388.0539 769236.0098 232675.751 548188.1795 3803083.694 3322225.235 C07523;C14465 Propofol;26-Diisopropylphenol;4-n-Hexylphenol M+H;M+H Multiple NA;NA 179.1431 14.9 2;2 179.1431_246.6 1808174.603 1037819.433 834331.5689 1178451.298 902692.0548 1226376.249 782837.0764 818396.7026 1269006.529 1144372.635 494351.1877 1136950.512 866627.3248 871838.9201 864017.6662 674973.5868 730387.493 915659.4031 1020023.378 503634.7664 685145.6901 562805.1324 952129.654 1028025.426 772506.5457 923079.1301 707933.14 644834.041 953012.5871 697692.6067 886186.5837 796911.02 759818.5089 913591.3265 938458.8349 522863.0585 627706.8422 551878.968 1096417.064 978411.0269 743844.5017 695042.7422 787213.9325 587328.8933 484231.8047 738169.8723 821797.6993 948764.3367 604945.22 995834.6114 799019.4652 1346313.981 1464793.383 1103473.575 791888.9565 1021188.012 774126.985 670239.066 471294.9068 1261722.889 1004895.668 674076.6683 1119341.167 1161075.015 1622850.724 1136949.189 738590.6765 622275.5292 995995.9799 743335.5901 864791.0346 649462.7187 836919.4201 497656.7058 635594.3029 804160.6899 380393.7506 734387.3674 969477.4494 997758.977 940447.5059 417835.2583 1272943.873 882860.5956 473598.5811 1034728.126 684840.1318 631847.2772 948260.2756 970120.7594 404365.0084 937817.6942 554477.8887 723059.4233 1076891.363 730623.9575 647406.0434 1170562.09 734898.9631 860152.8267 1112860.029 1332954.868 761110.9256 875974.3594 776621.2225 1158340.972 851916.8151 1314291.699 594771.2837 749837.5251 872498.5141 1130152.927 418550.094 929941.9686 392108.6802 509849.7201 1147969.095 1055621.415 1406942.285 917307.3846 621500.4581 585846.1612 869352.8363 651399.5427 524341.4959 872132.7552 727355.0916 978061.222 552426.5527 1079631.251 614633.9598 485486.6195 1216354.268 603116.3414 1022177.574 913903.8582 582046.2067 793114.449 335548.1965 660186.843 1127961.782 571841.6854 573506.5319 1164522.903 648343.9794 682684.9897 1007979.542 564140.3157 938605.7829 639384.9373 1427091.527 1114088.725 986099.2384 1000721.146 1648403.667 866232.0559 379650.6261 1324685.368 541534.9544 510546.6982 852357.6952 852659.3542 954577.5786 602404.5687 557506.7501 858959.4815 561427.8288 638420.3128 903320.4742 1148405.498 1145490.113 393541.121 494709.8424 272943.5031 850337.0195 955418.9971 1050890.42 926072.0204 854508.9105 762775.7126 721953.958 659552.0917 1058340.959 697831.9899 805135.5862 471528.542 974265.1098 897555.2172 931783.9859 647036.419 938359.371 - - - - - 179.1431 246.6 4 179.5384_86.2 0 0 0 0 1718287.819 1994989.216 1377054.838 1837766.602 2067922.085 1501779.375 1573099.983 3311478.138 2382773.329 2062539.933 772107.5266 1097812.04 2599815.562 1463143.172 1152936.488 1065693.199 676772.0587 1059450.447 1881494.687 1417081.573 1430919.253 723935.5067 1249503.394 2012902.715 1629354.422 2054358.109 616913.6312 748741.7469 1645219.005 3475607.109 910385.2603 1910567.84 3347445.393 1552250.867 1045465.249 975014.7733 892355.6749 3356416.554 1199036.442 839199.8026 978837.9963 1179431.247 0 0 0 0 1218577.339 0 650817.7018 703641.9607 3029083.365 1082376.689 1779341.019 899540.4456 1313321.897 1882531.476 1048518.203 3383399.817 2768441.012 2621702.496 1098835.448 530629.5948 1624764.322 554106.067 2212922.938 2221829.279 1026635.182 2024283.579 601924.6672 1079888.921 2644870.194 1460872.932 707733.4298 325526.8734 955731.5162 855930.883 834906.6145 928506.2392 1326403.803 1779485.783 315654.6719 1964643.691 614460.5703 1357726.616 472564.7493 567467.8786 982348.4493 712749.1299 558697.9346 663467.4079 0 0 0 0 0 0 519287.4009 445557.4974 3262568.454 1759957.46 1943717.269 1167972.679 980750.2555 972008.5772 859869.9019 2289572.776 1629422.335 1195256.859 1620581.342 930117.5013 477577.6453 1277699.663 811887.282 616454.8081 1145460.818 1151382.077 260643.5554 354205.7587 2341797.385 1352794.013 853713.6624 1529205.802 945695.046 1662470.254 3411028.336 1027580.041 1104480.239 1250235.894 1106564.342 731747.1173 1849021.705 300970.0395 527760.1277 409937.5548 902165.1623 1357846.319 0 689297.5831 0 0 0 0 0 0 1569699.962 359107.4327 1450044.222 2367443.37 0 1290729.933 1294311.787 675529.6934 0 1274614.72 901704.4877 1299794.598 1033550.698 837543.3089 990456.7194 0 0 667633.5803 816093.1304 857392.2016 1535968.899 792697.6399 1523376.402 924505.1825 945995.1657 3112680.981 1466141.807 1407320.712 0 1904742.003 804672.3121 1050932.268 2452919.96 1315331.222 503140.1327 1912016.31 326893.2132 0 2357129.406 0 0 0 0 C01621 Tolrestat M+2H Unique NA 179.5384 86.2 4 179.933_55.2 6177871.665 1773544.463 1302316.196 1306456.67 1706165.401 1669128.163 1486467.02 2395660.423 1383516.686 1903135.392 1756257.981 1702465.655 1558381.334 1518432.177 1319523.129 1775873.109 1465854.324 1413938.799 1630421.148 1604294.9 1434685.146 1790914.199 1358405.299 1924496.882 1442569.342 1799574.115 1749426.444 1412333.006 1710917.559 1864213.2 1802422.297 1781563.791 1644487.397 1575119.623 1740725.518 1544986.059 1534157.334 1691868.905 1289204.034 1653419.558 1626689.038 1571753.141 2048092.769 1985983.672 1980609.455 1660263.446 1030607.672 1064712.485 996488.0355 1104694.847 2242609.07 965985.4585 1328522.314 1361877.922 1622760.952 1367927.815 1520794.196 1413606.192 1904906.266 1475988.36 2029007.04 1800752.769 1701896.463 4792067.739 3031841.812 1801619.117 1841576.958 1938901.737 1658097.014 1548778.284 1901101.552 1789285.037 1249792.911 1313979.141 1561958.784 1744879.386 1825876.051 1512929.738 1620786.421 1648036.39 1873498.527 1764811.852 1747258.14 1862267.782 1748434.994 1803642.929 1578882.865 2083902.314 1778086.069 1693852.65 1797507.667 1684373.721 1651721.533 1660881.069 977358.1267 1110005.772 932058.9284 714957.6429 635748.468 636413.8348 1144563.034 992190.3656 2308269.486 2069416.832 2204259.831 1912935.371 1701949.378 2579944.87 2399131.127 1482098.746 1874174.395 1875514.896 2642850.116 1855237.689 1742287.701 2344157.786 2289048.32 1944564.102 1915607.216 1565240.911 761098.6965 738010.4673 1726168.731 1720445.356 1766265.934 1662404.613 1487802.588 1760715.31 2365508.737 2557901.083 2318116.305 1713313.722 1828666.356 1636152.534 2587398.81 1700447.114 1898391.917 2247619.163 2336562.837 2086128.527 1651749.587 1172151.951 430665.3171 306134.2833 183904.5642 717422.0164 638159.7247 564084.6462 991329.6675 998869.2498 2376470.779 1257210.412 1622174.325 1242448.25 1932656.739 2054675.658 1752892.948 1901780.152 2225590.638 1748146.993 2174602.84 2613959.441 1520827.282 1872661.932 2101821.232 2054842.342 1578763.69 870581.1859 864645.4089 2411352.031 1907426.202 2327565.626 1848326.641 1885196.587 2204999.377 3084583.579 2291629.112 1311008.808 3114570.375 1397776.74 2044235.164 1608253.464 1958209.129 1836476.301 2237327.026 1659328.543 2292101.889 583604.2789 702916.8515 484799.3218 1601433.958 - - - - - 179.933 55.2 4 179.959_70.3 1045218.601 302026.4332 300533.6136 241077.0583 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260882.5985 250660.2352 363246.8102 706230.8717 443348.9015 497676.7583 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 485330.7108 448819.4113 731367.3412 1098573.639 965564.625 783468.5549 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 794902.1274 709775.7398 1048636.216 467291.0103 541589.2252 544393.7936 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 543733.5872 548144.642 576672.986 1276564.169 - - - - - 179.959 70.3 4 179.9855_144.5 21941721.88 15264291.37 7747036.885 14215241.53 4094549.814 7250091.353 11271362.26 10745994.57 7406342.998 25469511.47 7068589.686 367980.7398 0 21539447.07 1791650.397 3871519.39 1581481.645 5538425.542 15510492.95 0 4349054.172 2800603.637 6866148.213 8431552.333 6371525.651 7451464.423 5482550.75 0 2469574.655 3574599.106 3383745.032 0 14993293.72 3574263.03 8001172.204 0 6163776.996 19756576.01 619095.1314 1779194.362 24697883.67 14413993.45 7523542.993 3694871.291 0 0 3660879.78 18754282 0 1510553.125 1891235.759 12110699.26 13867854.76 3892031.953 8011171.463 4009693.793 9552752.77 8723503.093 15873919.54 2658864.043 22830265.73 25001374.12 21382877.48 13928152.85 3228642.623 3921591.667 1304126.104 10523458.2 4821006.075 7572554.919 5798243.233 6084695.082 712011.8964 580801.2302 8258881.52 9368892.058 3591233.867 616608.3738 1085105.717 2014752.246 669290.6838 2782719.071 923743.6681 8637889.839 5038951.921 0 9764611.729 772069.3277 488653.4409 1791960.52 1392264.079 603947.0501 1202183.994 3087106.133 660056.0787 630915.6446 11627928.32 1581961.767 1394425.228 5094660.687 8409597.533 1569889.359 14107341.7 5641070.458 11351729.31 8277372.81 22921935.15 33003555.78 1559843.663 2026925.569 1184805.428 1800497.585 2951077.661 4373062.929 1118953.844 1139117.951 3418821.576 3899671.056 8168156.732 3278587.823 1058792.636 1143536.681 13773137.87 11037712.96 5897675.783 9620100.979 3712932.217 11673152.2 4818033.656 1916896.209 1098550.384 3738782.804 2736534.455 4692231.651 8340903.575 1373487.659 1176125.733 20553332.56 3377213.493 6400621.942 1332986.315 10826085.28 874103.6654 844655.4214 1151736.587 3500320.019 1197181.511 1587782.816 1157505.604 15175572.24 28917382.45 12490714.53 1698735.211 6918953.156 12553076.34 3866747.968 1526818.254 4054305.697 2321507.299 2140638.083 12340482.1 10432535.03 13957866.18 9386151.696 15520496.89 4057038.813 2876636.753 1763227.559 7389362.281 4058091.554 1067472.716 466195.9894 742925.5394 11062339.31 7701865.374 2272461.545 13259102.19 2166504.342 7718340.488 6941819.461 2732475.225 1523191.917 3668125.818 1081708.304 6218580.621 2420418.951 5548901.667 1050769.181 2031624.133 13003559.82 2496236.296 - - - - - 179.9855 144.5 4 179.9855_283.7 12610364.79 11966791.71 9510770.487 0 15666925.82 0 11660808.66 9640260.005 16729678.84 4805259.346 4978461.389 13247017.12 8896205.04 0 0 3625703.686 9778903.607 13445766.87 0 11586092.73 4475494.019 9156718.153 6126326.814 17081869.04 12386129.57 0 5039478.157 0 0 2076509.322 0 19001930.27 8022909.084 0 0 0 0 3037807.926 717411.178 1454174.414 0 20070625.3 4337189.766 0 0 0 207380.3845 0 5256796.692 2743249.344 2434824.345 10393711.75 12697407.76 5153719.604 8593246.796 4665270.993 6304269.24 2196246.491 5228378.55 2129264.445 2113517.691 8294939.602 8911134.112 20294866.21 1437593.652 7680630.629 10288902.64 7335453.166 2728120.626 30957986.89 2123468.001 8136354.928 1633838.648 1752025.121 2030347.382 1461575.496 4755637.925 1604845.891 1171683.308 2249338.15 3610373.967 5465485.462 3935937.996 1477224.012 16839143.41 11568126.93 4012506.569 1413583.954 1504150.751 4727998.676 1525147.803 1010069.804 2319673.853 6381249.022 1223080.825 1169367.742 0 916614.1815 3574258.042 1416903.997 1516600.642 2269200.31 0 4273088.25 8087786.493 14768439.04 15747654.39 24846585.21 8216292.742 1485281.935 1878961.92 3042305.16 9051931.819 1313898.541 1152575.161 1370757.038 2387553.156 1240210.429 6260452.537 3341599.073 1622662.138 1786965.166 5817478.764 10335334.1 5332806.308 3152448.574 873292.0892 15670049.14 4413163.135 2559616.07 1238161.071 4172271.136 22117780.94 3498976.518 9572998.785 1372684.01 1353135.915 1452148.241 0 15389953.76 4942617.511 7239052.759 2559658.065 797013.8825 1047690.727 2369890.593 1951702.487 2786300.35 6078387.185 2640277.035 30451525.42 2406709.371 3072442.1 13073906.38 7569454.231 2773245.353 12189870.81 5606440.083 5020864.867 8300602.929 7722990.284 6983154.757 2246417.296 3451662.262 2765828.352 2106415.581 2715764.414 2666891.945 2270563.369 0 3000346.83 1632327.51 1977029.536 2361870.973 1673044.623 4528280.522 16905724.8 2795570.454 2920462.102 4194621.048 18052580.96 1632831.769 19748893.23 1799468.721 7174675.809 4361438.982 5008880.682 2434565.583 2340180.622 2363688.338 1394221.514 - - - - - 179.9855 283.7 4 179.9856_10.1 1266304.303 801882.1867 887562.9665 631218.0128 888584.9156 1065143.276 417558.3588 426522.1771 473323.0928 576842.3725 482928.6573 335192.8576 396637.5468 313198.2421 233036.5551 228416.5882 249741.0701 214331.1017 335473.7043 272597.5293 356214.1612 435571.5363 316425.5194 251106.6969 580210.4518 335537.103 327731.6829 292437.914 240489.9705 231629.6719 240595.5719 247695.0901 278002.5045 355637.3277 307815.0306 358540.2308 358688.4135 373085.9729 289708.1744 415260.8658 501957.7279 252009.0401 247056.9397 238299.2145 236999.0681 306824.497 205061.0772 188420.1502 211240.652 460540.9247 222758.9801 79730.80436 285734.8919 625391.4866 432092.539 245079.9085 454341.7242 467159.6034 518143.4152 572556.2604 555087.5167 684371.0079 626063.5303 741283.1528 288706.3792 213580.9715 322113.8324 312326.0065 466307.4696 857496.9314 231974.3244 425943.1195 208937.4278 52933.97702 291514.6141 580713.7581 423245.4278 337064.6085 205673.111 317744.8163 312897.39 179609.8215 393463.2037 472217.5009 326128.5249 435047.9207 479714.6681 445346.7341 557310.8246 619263.2973 612953.5537 528367.5571 374851.6929 324617.5246 237559.315 195010.8229 361784.1766 0 111037.4661 205557.2909 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0 507155.6797 1348313.43 288979.3256 508261.6386 1161138.534 2372299.481 1952780.922 0 0 1100216.999 1110479.596 1629634.772 535182.8356 1413193.344 964775.9027 0 1638561.691 2577011.726 876429.095 1555905.167 3981848.966 4237977.192 902491.4257 671326.9043 1500572.186 2489073.631 1359118.333 0 750726.9433 0 677294.5539 4569982.573 1131735.25 1975749.234 1719714.688 2190544.473 1153615.562 0 1060333.297 1605296.194 1868472.862 405433.5311 1051207.311 1115401.834 0 1144510.988 498563.2327 1470522.49 1086008.965 1230476.62 4686950.755 2007016.763 1563565.471 1029957.061 0 0 1734080.3 823186.1368 0 440781.7379 1578075.082 2462690.282 0 0 2090718.563 2023122.672 2259993.612 2517623.688 5955995.121 6526271.812 571042.2483 701690.324 1938825.73 1477406.19 728835.0738 1026301.64 1456248.437 580403.518 918883.9832 0 480398.0881 769047.0086 1120698.47 520820.4196 0 0 1712483.972 1082808.032 239083.6869 483426.8507 582413.976 1840451.172 320381.6342 434352.1004 827240.141 1078221.303 192328.0558 888742.9614 1023549.048 0 0 1067165.765 1642121.109 1248761.162 0 503457.3367 1134507.789 1187252.794 0 3491472.296 5002101.32 3776682.359 492065.4014 C03444 p-Chloromercuribenzoate;p-Chloromercuribenzoic acid;PCMB M+2H Unique NA 179.9907 126.9 4 179.9909_280.9 901653.2337 1812706.112 1242873.761 1093302.516 1391511.741 972401.703 992041.2017 1244622.972 918052.3081 921909.7168 989248.694 1282310.019 1031203.384 1234327.421 979006.6519 1142518.077 1298233.543 1040813.871 1222043.753 811754.6327 1046795.555 1228070.154 469276.2715 1324634.498 1486670.034 1066044.917 1315219.205 771966.9245 898038.2475 881800.0764 1019580.161 1128942.661 1032570.497 1075773.475 685296.0616 649876.8594 933627.8992 620988.1209 691429.6053 911046.9221 855163.3562 830033.8014 817739.3315 938414.0504 535624.4561 761836.6732 1168342.996 920460.2054 1218402.389 1480454.716 1352498.524 1247607.266 1324149.545 944878.6464 1246473.191 1057928.31 1202291.216 969927.9408 1064315.378 1170544.887 982184.324 1350623.925 1326502.542 1485045.534 814514.5764 906253.6728 1103447.634 1470343.001 922509.1044 1151266.881 693925.3565 1005997.365 731301.4398 892507.9365 809970.3344 856609.2914 1147485.91 884932.2743 693490.6459 663344.3338 1162040.771 1163735.203 898567.1665 711967.2897 581892.9666 994819.4541 814844.5809 510859.1279 911229.3758 852848.9005 738702.7124 830593.0909 993957.6151 829120.3464 977932.5368 913443.0058 1109246.904 1286807.947 1502773.604 1348933.793 1302332.656 770506.3636 660739.6754 1125362.56 732039.6585 781231.0529 513729.5786 1042434.41 769961.4584 1103424.646 1092624.014 627677.0049 1293600.08 1559296.165 658332.6194 894138.7751 856018.899 804813.0777 1464881.946 1012346.209 979853.6926 867682.6885 531555.2594 940420.4854 1184913.025 1226219.344 998753.1341 887969.0547 870243.5864 1002801.952 569226.5282 469607.5248 921579.3706 776685.0874 1160465.493 1150449.337 965719.0398 653638.6839 790162.8789 1187383.105 840582.6587 684951.1597 915108.23 905109.6895 953150.598 1522158.849 1361549.764 1439290.71 1013742.543 946706.3876 586316.2178 764306.7355 867626.3489 1081439.044 909937.8121 1166713.952 1203765.652 1005566.637 1131777.533 554802.3871 757237.818 1157703.309 0 1363336.335 1365522.71 661911.7733 1038455.108 595489.1243 706087.594 789439.5958 791657.3365 834020.6571 858208.7926 838197.6878 1047183.88 828778.0404 757773.5385 598019.264 802461.242 611603.3957 1218398.642 710093.997 692099.8945 983728.8134 808206.541 812662.5143 873914.4779 1311187.02 1362506.616 1630656.257 851688.5599 C03444 p-Chloromercuribenzoate;p-Chloromercuribenzoic acid;PCMB M+2H Unique NA 179.9909 280.9 4 180.0036_69.8 2407943.823 18846455.49 10054307.19 10476060.22 864448.0297 740331.7748 319184.197 288203.397 0 0 0 0 1445769.826 0 403168.7468 485901.4039 0 0 0 947587.4166 0 0 861116.8662 0 693463.5107 804488.1177 398789.0555 485512.5877 321736.6972 0 0 322736.2525 328932.0516 397677.8945 356841.7581 0 0 426318.5804 384064.5602 463363.727 423618.3894 0 0 0 707677.6606 669816.7347 9082353.894 9319925.598 18054241.97 18767226.07 9145114.34 9300776.964 573873.9937 630282.8446 1597664.043 456159.8355 0 0 0 0 0 0 0 672457.8198 0 407268.5807 0 557952.4465 574737.6718 401523.4991 0 1475634.427 560360.5013 530093.8441 0 0 0 0 0 401245.5112 391154.0841 0 0 455424.9858 407148.1584 1228504.818 458737.7718 0 0 429544.5542 0 0 734355.464 774848.8279 8109933.436 8019411.062 17018465.28 16917224.2 9570928.812 9393630.848 264800.0873 205374.3628 51413.50248 0 699371.0268 0 466897.9857 0 0 0 371280.8474 0 0 0 0 0 45113.1832 0 0 0 216637.1907 266207.1394 0 154868.374 262826.4959 0 108956.8888 0 0 744371.9031 0 0 396531.491 0 161177.0278 0 0 0 0 0 423570.014 315223.1576 8539224.121 7807337.778 16005751.94 12435162.37 7235280.133 6996988.018 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6901866.074 6661900.043 12899730.78 1140864.977 - - - - - 180.0036 69.8 4 180.0058_189.5 384233.4279 0 0 367759.0745 17873915.03 18259145.1 1594040.407 3670554.959 6096747.178 8987889.927 9138879.433 5697135.507 5461843.9 7813786.606 2083510.095 5109800.584 2420207.781 1641701.018 4641243.377 4097883.343 8143110.572 13275074.5 7770432.001 5550975.024 18827997.2 19215080.38 3723950.306 4249680.611 4074643.254 2345486.961 2689838.1 5109658.668 6501101.082 4822242.581 7492706.764 7105598.071 6345195.078 6794018.415 4141538.865 7083235.904 4713170.521 7043730.577 5351933.555 4438977.015 12954619.95 17008370.58 344462.0368 395944.5904 259836.2396 1906853.455 13199960.5 12878326.56 4641013.777 4675548.607 5244932.291 1845801.819 2449557.712 2887064.35 4170666.045 4946918.996 2128410.257 4370854.085 16639096.33 3420900.271 5838921.99 2171965.707 2479324.175 7599956.439 3197696.591 4274825.236 3912102.029 6805051.042 4893705.535 4545170.977 6986990.431 10631638.06 4111075.238 1557426.551 1908853.826 2433611.934 1361002.213 2019237.39 5241493.83 6972254.66 7343512.004 5781563.771 6484779.395 5106892.198 7632559.804 15962664.19 6258734.678 10632362.27 19259739.89 20256910.18 5425632.042 6715100.483 1563123.096 0 693486.7669 0 2429119.327 2383838.519 8890413.464 1192311.991 5231160.295 5480928.491 4623038.859 5034775.308 9670387.226 5233031.398 4524949.453 1383141.504 8856007.975 4592292.572 180617.022 955400.5341 2488405.563 9618605.217 9714107.531 8261369.837 2040582.631 1885405.83 9004966.33 5499956.016 8267647.726 14102030.67 6568119.856 8293110.582 11376672.81 4763349.117 8788330.693 3952840.598 7847992.022 3450530.217 17889624.71 6437854.863 5583152.639 8891983.07 14018003.99 13602129.06 19424311.81 13071604.86 0 0 0 0 0 0 1345614.889 1276523.599 9449931.337 525045.9233 1952597.366 1925929.18 9873624.741 8856653.522 4941013.217 5169751.535 1721993.259 4931485.23 13843205.1 15550876.19 13398749.11 10450693.91 8992901.882 10681574.72 6301188.907 1274740.523 1128673.79 8937592.016 6079289.531 3882272.857 1135571.941 8631938.951 14569708.7 15605179.22 13744012.17 6261021.352 14239288.35 12550326.91 14422398.31 8791217.642 6541954.137 6750685.886 6542856.534 6524331.944 9456044.91 0 0 954414.0486 1745995.609 C00155;C05330;C06055 L-Homocysteine;L-2-Amino-4-mercaptobutyric acid;Homocysteine;Homocysteine;2-Amino-4-mercaptobutyric acid;O-Phospho-4-hydroxy-L-threonine;4-(Phosphonooxy)-threonine;4-(Phosphonooxy)-L-threonine M+2Na-H;M+2Na-H;M+H-2H2O Multiple NA;NA;InChIKey=FKHAKIJOKDGEII-GBXIJSLDSA-N 180.0058 189.5 4;4;4 180.0066_111.3 1185930.534 0 0 313429.5658 293214.7652 339570.0654 173231.1275 649583.9199 718966.7749 634433.6792 430827.7829 365554.2105 726998.065 715280.6136 558229.3101 0 633279.7352 334836.867 622805.8594 457813.8989 314761.2707 129636.6302 256457.3047 159544.4103 625099.2261 0 233057.203 576721.0813 361585.3842 531704.6215 1003087.869 312147.3084 579182.8202 993627.4806 383246.4329 403554.4954 615548.205 644193.2564 250233.9187 158480.7238 368080.419 189326.005 0 507197.6449 409046.3074 413221.1862 312574.0599 782116.8551 162913.9818 0 0 68920.84164 472043.6921 437674.6582 608169.3212 582302.1476 306700.6845 583375.7581 319420.6661 262805.0438 620927.4632 1103391.391 271509.8057 773160.9738 592067.4896 648071.1492 621677.6411 541190.8208 289654.15 327133.2573 251984.2407 388850.7402 437892.4518 385422.8185 263387.6882 397171.5712 208872.75 338876.8909 134761.9757 622473.4252 442598.7473 305824.3912 363540.6155 1570960.659 219553.0111 428128.0405 899434.7019 189813.4865 188686.3583 256590.4814 288877.9114 500144.6459 458755.958 824758.5021 91177.6682 0 179520.8793 399925.4791 171307.5696 75310.9004 525124.37 373985.1209 345281.0654 278676.1992 635271.8085 277609.1174 520965.9448 491209.5755 245910.5698 757063.0437 230936.3924 632800.0389 82995.9848 120079.3977 689366.0243 718547.1241 596551.8829 204817.0997 844544.8668 734579.1104 411297.9547 350212.2406 232138.1045 597560.9227 612366.1254 511371.1376 586861.5982 535026.2165 90651.01782 478929.3763 393695.7405 401295.8224 114159.1025 312685.0975 638949.0681 356927.9531 519090.7382 406796.7719 463151.1955 333301.38 263891.2597 237601.2751 472658.4243 197325.0311 185529.6037 125498.699 325890.479 139092.2146 347421.4488 427493.4767 235383.04 292538.4601 451120.6393 357546.9489 530234.1836 152288.8203 209116.4068 770226.6087 638970.3606 202879.729 373982.684 567643.4222 140891.1917 127574.3556 185947.763 281196.4661 707918.8257 329623.599 562643.0277 902260.9946 352566.3439 249063.9281 278534.5924 1160546.007 143671.8023 311463.9376 914663.7802 492302.2036 759434.2399 399042.9048 391951.1715 666704.4034 187756.0747 911637.4811 202958.5136 499364.4394 263133.8852 363269.4732 118559.6808 313917.0881 520596.6999 C00155;C05330;C06055 L-Homocysteine;L-2-Amino-4-mercaptobutyric acid;Homocysteine;Homocysteine;2-Amino-4-mercaptobutyric acid;O-Phospho-4-hydroxy-L-threonine;4-(Phosphonooxy)-threonine;4-(Phosphonooxy)-L-threonine M+2Na-H;M+2Na-H;M+H-2H2O Multiple NA;NA;InChIKey=FKHAKIJOKDGEII-GBXIJSLDSA-N 180.0066 111.3 4;4;4 180.0146_71.2 0 0 506208.2838 813073.1844 1119529.643 1135619.208 294814.9537 138576.8497 195648.3182 296635.4931 351721.7366 518083.9153 338316.7648 353771.0363 107110.1752 322112.683 238074.765 29084.37233 318763.6213 140021.6659 340842.1258 523003.4887 409054.1391 1459407.19 1152675.62 1034781.723 147396.2545 205660.0577 232807.007 0 171774.7679 194067.4455 254344.8301 447534.9479 275950.2724 217314.018 247826.9338 259162.4293 140729.2142 229375.0572 294245.9159 452106.3367 332112.9709 394312.5964 1105339.143 1032219.007 0 793019.713 0 0 508704.0319 432311.5217 243482.858 223032.5667 297295.6609 170284.8552 155638.1234 0 188853.4084 1058914.982 0 0 362038.6862 0 683186.9345 0 0 327670.7023 0 376243.9303 0 312004.1205 228985.2697 257983.5136 269135.3425 209286.4467 235522.2776 0 174311.1537 0 1707222.075 433317.1858 266226.6615 837292.7755 230755.0543 0 458348.7503 0 724050.7105 367493.9247 538510.2961 250913.7683 834357.8315 760659.1053 382639.8463 321068.516 87631.00327 0 2846122.645 208588.5589 219802.6619 217646.9405 458917.7614 0 1624995.258 231941.3662 1351685.044 245861.0004 459826.9107 0 1421385.861 184930.4944 393129.1563 309553.3272 0 0 265804.4189 397337.1648 292318.2781 293433.6652 216206.1138 329135.1988 302207.9179 359620.8706 586892.7471 324289.8713 440639.5399 295509.6034 397488.8474 301990.3275 438815.2496 227811.2487 274207.8219 178856.2544 402850.0848 366292.3804 442141.2287 290736.1753 361896.109 362506.6234 624379.4678 594996.2539 0 403909.0246 457961.9405 0 0 0 260002.449 54151.82417 427736.4185 0 0 0 408719.1426 478421.3277 272824.5816 391831.9704 133246.1428 195132.2142 500894.7473 672962.0835 773724.6114 1819870.641 641610.2504 438920.3803 305293.0678 173109.2171 128036.7 591467.7288 472406.2158 268282.7455 129416.864 419326.0866 647672.8356 585627.8321 604359.8098 341317.231 385904.9248 519033.1949 620811.696 300979.6537 282373.8126 450909.7818 497401.4507 533402.6799 518670.8388 0 0 0 770523.0343 C13678 4-(N-Maleimido)phenyltrimethylammonium iodide;MPTA M+2H Unique NA 180.0146 71.2 4 180.042_51.6 12065199.01 12995819.32 4398364.637 3316013.811 0 0 0 1036031.519 9600079.436 3453994.912 7886461.54 7608879.219 0 770581.7997 3561263.625 8833674.632 11577745.15 5475317.482 5182609.872 1420040.025 23723750.75 115310.5926 574431.986 3774186.207 0 0 30018842.41 7910752.453 3282097.444 1106163.735 2217924.259 2602672.449 12843904.2 33734450.88 1804204.775 13204549.69 2495174.645 0 0 1269032.703 0 3877398.853 6802035.379 172703.6922 749636.6064 515768.5018 0 719681.0442 4726583.352 6612562.498 2308857.612 2090249.205 545085.4437 358374.7679 1294558.154 3717372.488 6584740.353 11370271.92 1385129.167 0 3912486.919 0 8256564.514 0 0 9085066.017 18123573.95 3965634.417 40219553.63 0 0 0 0 0 4412783.001 18478978.96 1758391.584 822622.3515 3337846.33 5028269.807 2055075.836 0 3890780.792 6415355.538 5691221.371 11764178.7 4369575.846 10541600.93 3082488.396 208707.087 589695.9724 6730886.411 1043995.959 1047356.669 0 0 3124089.057 2280770.23 1613142.898 1470671.787 1285108.161 1265635.261 2446292.67 28955740.2 4401136.965 2285092.987 5266374.898 1786084.628 1134755.19 16391103.87 0 2135542.442 1798044.163 3757171.397 4433897.151 6894265.844 1582752.498 3220801.598 4901468.186 2071356.574 0 1673852.676 3472324.648 1571809.849 4542391.98 34760357.81 0 20644809.11 12650858.1 11654388.02 2122109.62 20000462.35 15481445.9 1944649.999 2489063.611 0 1558883.025 2319188.375 1215692.557 1997390.712 1734912.905 1469216.548 1330157.724 0 2559084.176 6396863.894 3975972.94 3502510.962 0 0 3915734.734 0 10318172.44 0 2850752.398 2316520.059 0 588505.6056 5378035.76 13563895.9 0 6243579.955 0 0 0 9424326.769 2211572.94 0 0 2214960.686 17986428.83 834570.2809 6469857.871 2555790.453 10681695.31 8491985.713 2549107.398 8811813.012 4546129.508 5100185.321 36636953.87 7347458.951 645980.4417 26946367.06 505673.4301 0 0 0 227874.6093 3245872.486 5257491.966 C06454;C10969;C14788;C20507 Fosfomycin;Phosphonomycin;(1R2S)-Epoxypropylphosphonate;SC-1271;1-(4-Chlorophenyl)-14-dihydro-4-oxo-5-propoxycinnoline-3-carboxylic acid;1-Nitrosonaphthalene;Versiconal M+ACN+H;M+2H;M+Na;M+2H Multiple InChIKey=YMDXZJFXQJVXBF-STHAYSLISA-N;NA;NA;NA 180.042 51.6 4;4;4;4 180.0445_271 1175714.245 0 0 0 540920.357 475923.3371 2247269.072 0 535605.972 588096.499 464936.6298 520392.4765 0 749629.5683 827568.8612 828748.3169 999139.4666 883070.6953 745192.9986 704278.3275 602119.0709 705230.2787 768592.3706 585784.3859 549474.3645 730559.5006 771879.6023 946185.3587 976291.712 1181792.461 1043993.534 991424.7006 755113.8866 866506.6524 556525.2668 820333.1983 588548.0329 714442.8214 482007.8086 631990.2745 826973.4573 821072.2405 1004711.705 837147.2182 974631.2997 816701.0031 0 0 625503.0366 0 0 897587.978 385717.0625 197500.9339 702524.0232 805765.4294 605034.5386 1011359.791 956909.3309 439960.811 456845.8311 640405.9428 612854.6877 908879.914 1497353.554 1061746.905 851996.4198 673478.6565 689473.7413 722988.0827 702492.4784 449444.6716 944807.9916 891968.9158 814390.5283 624485.4523 950507.957 710924.9683 1128816.411 649809.2712 1486058.278 1582396.191 1154126.499 395075.1149 882818.3172 683925.5622 747262.7576 719985.757 861554.1324 681736.7221 826881.539 817220.6563 561340.4948 942620.636 1197473.92 1600661.761 509420.6725 1242631.999 694367.3294 794078.1613 512592.0169 713510.5467 772290.6779 750130.6704 714194.2481 978882.745 490246.0646 964726.4021 555179.9319 1072888.731 522347.0318 1066252.258 1104480.307 737167.6319 1190405.84 1093995.263 718097.1849 922920.7668 788914.8615 579492.372 1038234.038 1000964.694 613719.3292 991210.5251 969349.8485 959476.582 409127.1734 1066040.082 0 1075995.427 1406857.423 0 525033.6062 1031870.03 712147.7977 283020.6429 677849.7627 701871.5451 696627.8596 542563.6095 661447.2744 1122892.438 784577.8421 1279951.689 1195612.294 1466668.597 310479.14 383074.8699 891364.0214 686904.782 967239.8737 352291.9669 595050.5713 585315.444 679274.0225 987315.2581 1148638.623 866013.2685 639662.8242 1036435.145 399073.9313 1133396.082 412619.6939 686843.9671 707016.3966 659892.1867 619155.6972 713051.3043 520423.7965 968761.1087 1222031.416 1425709.551 1219839.061 1172308.556 999515.7608 750298.0541 905600.7447 352062.2936 562292.9095 735457.4949 1006001.389 1192750.555 911540.7639 0 946662.0117 1395842.537 829948.3116 746383.0414 558891.1573 497758.3877 877658.6736 C10736;C10969 Robustine;Furo(23-b)quinolin-8-ol 4-methoxy-;SC-1271;1-(4-Chlorophenyl)-14-dihydro-4-oxo-5-propoxycinnoline-3-carboxylic acid M+H-2H2O;M+2H Multiple NA;NA 180.0445 271 4;4 180.0478_112.2 0 0 0 0 3221075.824 3664669.712 0 33553.11014 0 1697560.841 1509381.764 1791760.259 1058572.893 1308636.832 0 1804053.613 1220678.313 0 910404.6289 525168.324 1688064.752 4148850.183 492676.9994 1138809.882 4938714.383 5506339.51 843448.8127 1105848.684 1691906.425 0 543619.4803 844844.0117 2309657.901 1166301.263 1611340.62 1920062.252 1547403.203 1818669.551 784321.6589 590631.8349 764839.4179 3232052.818 3417012.416 2439973.167 6989819.782 5940445.825 0 827403.6124 0 0 0 0 1116255.856 836150.7126 0 0 0 1226688.856 0 0 0 0 1480277.595 0 1493356.628 0 832024.0348 1417181.378 2126554.511 0 1002478.472 1737277.354 753440.7061 522112.5005 1292411.759 2640439.117 1296362.667 0 0 2081789.338 1141501.075 1557573.759 2151328.178 4241624.799 0 3047631.182 1405798.506 1178468.465 1010459.164 5493511.578 1055955.974 2237970.733 5863913.722 5930311.146 552751.1626 0 0 0 0 0 244598.3992 179314.9071 1925569.616 480785.8991 1885133.036 904291.9746 852005.8313 1110199.223 1478691.914 1187151.231 1664239.225 595163.5673 4753233.492 1811257.678 635958.7828 1058696.465 738086.7392 1532130.841 1858847.74 1163312.187 151811.8668 223875.2139 1812731.042 1123094.708 3523859.121 4642480.997 1406339.507 2690678.059 6327514.438 4337099.615 5218980.086 1984631.771 3477683.227 1348887.558 6125510.277 1398095.514 1451311.11 2119033.42 2860876.328 3399055.667 4227734.38 3810598.785 0 0 0 0 0 0 0 28922.42977 1993210.172 0 179634.0996 0 1640489.699 2981846.054 1390698.985 2273263.734 787754.8045 1492696.726 4172880.881 5225303.811 4023045.452 2600427.24 1246414.91 2995035.613 769795.3008 0 0 4014493.776 3959513.536 1835210.822 175046.2313 2499388.488 4682776.866 6214378.586 3404831.044 1126869.022 5195929.568 2286763.497 3043615.653 2086312.035 1054363.395 744944.4412 1904752.655 2330608.434 2015767.378 0 0 0 0 C12478 Coumeroic acid M+2H Unique NA 180.0478 112.2 4 180.0622_111 0 0 957626.5505 0 8902486.907 9450141.168 0 215578.0755 1199334.418 0 4433568.042 1051037.548 1781026.385 0 930688.0814 5830332.698 3746578.962 1022919.699 1828428.338 1288581.842 4456386.733 0 2943783.937 2081290.831 9094510.054 0 2175807.348 4636951.058 6572157.465 2713256.736 4236179.218 0 0 3617630.823 0 0 0 6537798.755 2424840.529 3385160.557 3613980.476 0 0 7500671.422 1722575.861 1901117.818 1395869.364 1462240.336 1621324.431 1427393.392 2317115.308 2097185.17 2399169.29 2482907.993 2532278.529 1520014.904 2671056.126 1620639.878 2402062.872 3137759.526 0 1344539.479 3706810.728 1430432.037 2702471.469 1762272.629 1603858.641 2082395.753 1114558.021 0 1295954.463 3123380.642 2273785.876 2097071.169 2331722.835 5107704.528 2583839.105 1454808.765 2849777.062 2529760.895 2399704.712 3333290.2 5036900.801 6389581.049 3351501.575 4309182.311 2692691.701 3272603.761 3473509.144 10430574.77 3823083.011 4976660.761 14480000.09 14908804.17 3293651.077 2840190.072 1474178.726 0 99876.46 126369.7679 798583.8598 956407.9431 2592339.896 534459.4279 3187225.65 1628285.773 1526930.166 2153003.884 2638576.647 2161311.951 3406429.185 1297953.924 8434838.695 4008871.34 1210572.895 2665141.71 1561180.015 2838932.97 3423993.959 2256798.798 743300.3905 630966.6686 4078888.439 2924581.334 5541690.049 7952753.42 2570238.046 5966511.214 8807212.459 7266866.543 9371498.708 4382016.116 6685629.305 2912349.622 10533741.39 3146629.732 3290145.438 5021199.485 6805167.338 8285409.91 10300392.33 10115787.57 335262.7878 248450.8716 26121.96239 0 14441.84713 0 448147.4542 455929.6249 4807854.97 272850.073 585689.2597 384339.7641 4468800.31 6166500.461 3409675.962 4879697.336 1931077.57 3411601.65 8050964.562 8833348.633 7694980.089 5719053.141 3493883.596 6765243.859 2452575.995 530990.5216 464173.8159 8327127.654 7658837.739 4888601.976 718535.0642 5639859.401 8717045.965 8737213.994 8125581.539 3135276.558 8065651.585 6778384.29 7434686.788 5552506.77 4129121.629 3527419.219 6138073.309 6512490.858 5953138.887 143773.5134 0 61156.02611 25541.31082 - - - - - 180.0622 111 4 180.0644_14 7438866.489 10280224.09 4293035.975 4476031.294 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7472247.515 0 6200448.293 0 0 0 944797.0507 0 0 0 0 0 2378154.931 0 0 0 0 0 0 0 0 0 0 0 0 0 4300618.018 4099258.357 8874028.329 12699239.34 5884502.907 5485009.034 200770.5004 175819.1337 182615.6069 151758.8654 3613129.314 115824.9063 97242.57687 0 209947.0144 142465.3733 107459.5491 361376.4945 198368.8047 207589.4384 216778.0954 92620.52171 2347214.828 0 172340.5504 179059.9152 135407.8242 203117.5525 125283.7464 167948.8087 143125.5513 0 184200.6816 0 219121.0997 162166.4837 137680.6011 140522.0782 141015.0866 164335.0327 133771.1415 187424.0581 103315.7283 96588.87523 0 0 125614.8473 155679.0515 4334677.904 4129288.49 10682927.98 9823130.147 5480333.29 5134922.048 223957.2599 194369.3394 254337.2874 187817.4021 196338.4462 210763.8899 0 211616.9122 202958.3916 12421024.71 245206.2563 0 259220.522 206740.3533 0 216324.4939 240224.1387 258222.513 219972.7341 246883.7208 223814.568 195898.2708 245004.318 200179.0284 275899.2047 168999.1751 177163.0721 285038.1632 283507.7715 206551.3491 219129.0994 231633.0004 258410.2655 168815.1776 223005.146 245275.9333 219545.91 208773.5045 212566.94 235802.3581 252132.2383 242287.3303 4675113.192 3942914.225 9053691.509 9447622.629 5794357.804 5479683.315 90275.34341 0 164250.7869 78444.6808 0 0 138343.8569 185111.7506 173345.0011 141452.1823 539807.6169 113322.8503 128290.3144 204653.5323 138215.609 129927.1632 115344.0212 137442.7463 159774.3428 94413.44919 0 138241.7648 205558.4397 198311.1648 128822.0793 175215.5649 181570.1666 183491.7765 141644.1324 166882.4011 171036.1161 178332.7495 506837.3466 154928.7639 124084.2878 145030.047 157960.3093 174747.713 129468.5924 5243392.37 4963177.767 10248912.46 10157672.9 C01586;C06332;C06339;C19569 Hippurate;Hippuric acid;N-Benzoylglycine;Benzoylaminoacetic acid;N-Acetylanthranilate;2-(Acetylamino)-benzoic acid;N-Acetylanthranilic acid;256-Trihydroxy-56-dihydroquinoline;3-Succinoylpyridine;4-Oxo-4-(pyridin-3-yl)butanoate M+H;M+H;M+H;M+H Multiple InChIKey=QIAFMBKCNZACKA-UHFFFAOYSA-N;InChIKey=UYQKZKVNYKOXHG-UHFFFAOYSA-N;NA;InChIKey=JGSUNMCABQUBOY-UHFFFAOYSA-N 180.0644 14 3;3;3;3 180.069_90.3 0 0 0 0 904243.4066 838007.8224 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 654901.635 403774.6922 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 515049.8308 1604175.147 0 0 0 0 0 0 414499.0151 192981.6687 0 0 0 0 0 0 0 0 0 0 0 0 0 177454.4799 4981565.992 0 0 0 196551.2315 191901.4986 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380544.8796 373162.4013 0 0 0 0 0 0 332198.2601 315504.7963 0 0 0 0 0 0 0 423183.762 0 0 0 0 0 0 0 0 0 0 331282.2144 306941.1756 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393484.6346 420044.9361 0 0 0 0 0 0 247275.0484 281185.3061 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221027.2677 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 497569.4561 421016.3102 0 0 0 0 C02824 Cyclohexylsulfamate;Cyclohexylsulfamic acid;Cylamic acid;Cyclohexylamide sulfate M+H Unique InChIKey=HCAJEUSONLESMK-UHFFFAOYSA-N 180.069 90.3 3 180.0743_91.6 846297.6655 366390.0107 219214.2831 435099.8458 633647.01 570859.9068 224423.9339 116985.8925 268607.7909 0 487104.5492 90262.02867 0 567678.5837 202666.1567 580011.1758 0 0 313910.7318 265990.2252 412786.3675 1141448.011 223704.108 187156.9254 781526.8256 830454.0017 384210.6663 428813.2665 585631.1387 0 385251.6223 257446.7426 264274.0344 242323.0921 658028.723 616020.0816 489010.5328 482059.3979 261857.5029 410435.7856 769277.42 602762.3202 729823.767 497715.7046 867383.2054 965146.1275 875289.2993 840234.0411 787470.1667 624911.0073 596519.5984 615120.0053 225673.8407 227454.4012 250462.516 245063.0392 180107.0282 160999.4089 340055.5472 0 231546.315 483875.915 1220050.976 465698.108 383669.8002 211348.4434 96511.77168 228888.1893 290249.3269 0 239457.3484 335198.8847 270007.0685 293152.5051 496136.8609 712599.1023 367318.3276 239048.1571 543045.9137 618971.9527 431434.2248 586287.502 1055905.124 844780.865 832916.1644 513326.1355 521006.4497 318011.4596 524217.0993 878173.1937 317540.7739 228125.2901 1012899.803 947876.2871 903316.0391 890220.5278 717700.3549 520374.3129 846906.5718 853450.8142 213976.2898 160200.2062 584078.6546 114762.5007 228693.2977 282667.6916 408100.4904 552819.9286 903596.5864 276066.5464 447128.1421 316290.0055 1038752.539 586060.4844 194959.7261 355266.9119 311174.4896 359945.0409 329458.1117 847072.1843 164611.4443 153466.9957 156293.874 512838.3063 0 443620.5539 676084.9019 314052.9626 693117.5126 461811.1782 713107.3683 270961.859 579887.3839 327063.3122 1078547.953 307471.3512 384914.7377 482447.3474 840582.7214 504565.1116 882919.2264 881695.3924 790857.7749 859757.254 618945.1857 494111.2919 707144.5626 725568.2295 276314.9388 285149.4372 478714.3245 286008.0063 281663.3832 305096.6489 374370.058 506140.6524 622007.0421 531109.3765 251306.1215 324794.595 1000682.174 867700.762 565037.6899 395725.9187 0 314242.5003 281369.213 273987.6954 266297.574 723259.0853 323184.2195 238771.1274 176275.5457 513336.3663 549402.2247 559133.6671 389416.7246 239972.5514 877472.1831 405333.9883 480067.6447 395642.8683 512668.5267 411402.279 639746.3739 638781.844 636728.8386 784929.4327 759830.5773 578372.7169 1846617.751 - - - - - 180.0743 91.6 4 180.0867_56.4 10370206.21 1911419.465 2134669.25 799818.0948 15200077.49 13301846.88 12076311.2 12808941.92 19714528.91 18324003.59 18100469.99 15593325.81 12907028.86 18013422.76 12224376.8 12864978.62 11085376.05 10436362.53 14733333.95 19804872.09 22040433.59 11497277.33 12313064.75 14198758.74 13257202.96 14650371.98 14973078.35 24959389.07 11546409.29 11558449.01 14574944.23 12860209.13 12220770.98 13167008.64 11982882.17 21530172.5 25500077.96 11806327.22 13782866.91 15249764.94 13620835.27 10518403.51 14512280.98 15049046.49 13557806.22 11962418.31 2338251.277 5604414.004 1466311.143 0 3489931.924 3359726.695 13862933.99 13172044.09 13852582.03 14598592.68 13076575.46 15342153.23 11314788.71 26936859.17 14741955.88 12103761.32 13300803.63 10956775.39 12629224.51 12338766.32 16640834.13 19357793.91 21578263.37 16389353.05 10302078.76 9697024.084 14144804.19 14006199.92 13874083.14 20251821.96 7488496.12 17369371.37 16888715.35 10600288.99 11212167.33 14376690.11 18553563.94 13270759.63 13659217.04 17878602.99 16443776.11 11775557.76 14567817.44 19384381.55 13188166.1 17695005.2 15911924.56 15201148.81 3876289.58 3874925.146 1530711.855 763886.1375 3948688.837 5265770.22 12081076.03 11453253.88 20352176.56 10495213.74 12425720.21 10068527.49 13946248.54 8974747.33 18904329.57 17888016.74 3330112.499 20755743.14 10349000.69 19440749.94 12181005.37 11225121.63 12317484.17 18611439.88 17237780.92 19501481.69 13662218.88 12501588.13 18483550.24 12507555.31 11056517.43 21604699.19 12407995.51 9480330.443 15363059.26 19880030.5 13936725.23 14165108.82 14478208.43 16151874.98 18912898.2 15963297.96 19074504.37 15826647.96 21660288.64 10748327.99 14346388.47 13326972.17 4838101.81 2034523.879 2577944.256 1533970.817 2845764.379 4084287.879 12733243.33 11458994.04 13689033.93 14716286.95 15514855.63 15425193.59 18157359.9 13871615.05 13067768.97 11416528.85 18978720.95 19063293.1 16441858.57 18095780.95 10233582.72 7841283.484 12945860.01 15692076.08 12040548.84 12349281.49 11599446.87 10585129.35 15268785.75 19167159.17 13454166.78 21862933.59 17128043.5 13987399.98 15780476.92 16818285.8 6497752.015 22144192.24 21062472.61 17587282.11 11813042.07 16137495.83 17267746.61 13385445.4 14400579.8 4455152.937 1710189.662 3464731.56 5798448.96 C00329;C01214;C02262;C03570;C06763;C08349;C12212;C16675;C17578 D-Glucosamine;Chitosamine;2-Amino-2-deoxy-D-glucose;1-Amino-1-deoxy-scyllo-inositol;scyllo-Inosamine;D-Galactosamine;D-Chondrosamine;2-Amino-2-deoxy-D-galactose;D-Mannosamine;2-Amino-2-deoxy-D-mannose;Nojirimycin;5-Amino-5-deoxy-D-glucopyranose;beta-D-Glucosamine;Kanosamine;D-Kanosamine;3-Amino-3-deoxy-D-glucose;7-Aminomethyl-7-carbaguanine;7-Aminomethyl-7-deazaguanine;neo-Inosamine-2;2L-2-Amino-2-deoxy-neo-inositol M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=MSWZFWKMSRAUBD-IVMDWMLBSA-N;NA;NA;NA;NA;InChIKey=MSWZFWKMSRAUBD-QZABAPFNSA-N;NA;InChIKey=MEYMBLGOKYDGLZ-UHFFFAOYSA-N;NA 180.0867 56.4 3;3;3;3;3;3;3;3;3 180.1017_37.9 2501638.925 1105200.154 1580290.995 1346172.338 1036096.313 139859.922 5123746.571 12879909.7 21053227.06 3448669.944 5620665.819 1247865.173 7997376.241 4458397.203 12202422.95 4651693.274 3026747.742 4889087.919 3276985.27 12234797.03 0 1135172.241 2805118.025 8395254.688 0 323746.8679 17200737.04 0 3896856.606 6301892.637 19956975.92 9075288.1 13498692.41 23964747.44 7583839.139 6137611.904 13929966.28 10141974.38 3453208.995 19885047.67 14056631.36 4334299.041 11306063.62 8447028.986 61765.79466 0 1589490.552 0 835122.4349 361894.7236 831832.6132 1697010.862 164172.0492 756118.9017 8949108.231 161786.3494 449720.1205 2083179.089 3656434.092 9063918.962 3757141.458 17506548.82 4501167.115 6569682.274 4334211.965 9300588.735 27808092.33 10325344.54 349301.8074 8452492.941 12330905.68 15940504.41 0 0 6730702.845 12486417.61 3914996.38 9063239.71 1744456.932 3292462.942 9066698.008 17583258.48 6488464.191 3102804.31 20317687.52 5388031.316 11048159.85 11482118.05 12510645.47 11604082.73 11009076.54 829780.0214 0 700036.0778 2472445.759 0 656540.5509 1215103.319 881263.1847 828169.1153 776636.3605 906200.1935 4347096.996 8818286.472 9925507.334 10069776.27 18435499.56 6985706.74 25797200.15 18954461.56 745149.6127 8905218.776 9228577.056 2467665.045 2868289.509 3295438.996 16233916.46 4443814.429 5448432.466 9926790.014 904129.3286 787716.9509 9788521.221 22778675.16 983771.7108 4723768.617 1243289.066 12586974.7 11230530.31 720940.2895 7444865.874 5842240.487 2855539.105 17061708.02 18107758.7 8712299.711 3311922.979 6442663.515 1369513.839 5720769.245 718672.5915 873871.5799 2260974.202 908347.8887 1336049.104 2049666.016 3048065.173 3066852.739 1256154.166 1204803.987 8305100.743 14142366.38 6513593.103 15076511.73 5358840.692 12765291.95 11857001.44 19515321.94 4812934.664 6523878.009 13048055.69 6388958.923 5354017.771 10705390.82 32411993.42 2620141.687 1248450.059 2053982.963 1175712.183 12860611.64 1111625.672 3024290.737 9115236.854 3855221.207 4929557.286 4211048.855 5749617.318 1495991.566 1796980.383 1178957.7 1952091.94 1535957.898 16174662.03 7267362.424 11018793.28 1670525.294 1167194.652 2050206.564 2140306.285 2775901.232 5707369.086 C09642;C09642;C09642;C09642;C09642;C09642;C09642 Phenacetin;Acetophenetidin;XMC;35-Xylyl methylcarbamate;Cosban;Xylylcarb;34-Dimethylphenyl methylcarbamate;Meobal;MPMC;(-)-Salsolinol;67-Isoquinolinediol 1234-tetrahydro-1-methyl- (S)-;Salsolinol;Fusaric acid;Propham;L-Homophenylalanine M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=IBRKLUSXDYATLG-UHFFFAOYSA-N;InChIKey=IBRKLUSXDYATLG-UHFFFAOYSA-N;InChIKey=IBRKLUSXDYATLG-UHFFFAOYSA-N;InChIKey=IBRKLUSXDYATLG-UHFFFAOYSA-N;InChIKey=IBRKLUSXDYATLG-UHFFFAOYSA-N;InChIKey=IBRKLUSXDYATLG-UHFFFAOYSA-N;InChIKey=IBRKLUSXDYATLG-UHFFFAOYSA-N 180.1017 37.9 1;1;1;1;1;1;1 180.1132_88.3 0 0 0 0 190735.5083 177476.7393 266050.6053 994142.8082 981434.8487 2244725.806 1707559.001 3090437.89 2506589.989 1395509.525 1334240.723 1142386.817 1878500.947 459512.7868 613631.6589 326495.3788 631762.0309 1322291 1802534.496 952140.9692 175101.4831 158349.2275 559958.5623 883752.0817 1174782.278 600015.5196 1072969.315 647250.7035 1411665.289 782758.994 496304.9962 2581983.117 1981169.413 910097.3823 474506.8239 796027.3802 826703.529 1672054.09 1206528.571 770978.6674 111676.4374 138656.6989 0 0 0 0 0 0 0 0 1206003.127 837489.9917 1071614.896 1123214.493 972870.1662 2038130.219 0 810642.2773 453766.6632 1023212.624 592381.8771 320740.333 357344.3493 1575342.383 343300.0039 1236650.995 523545.6975 1173868.243 0 785180.4097 1306810.165 723205.8182 1099328.839 493710.1812 619260.7207 1415964.011 830409.3021 505144.4651 935317.6081 1113714.109 758039.9614 2916799.017 1295193.596 1435848.968 563702.9292 1983444.045 884771.6136 1205986.366 107290.288 83082.86628 0 0 0 0 0 0 0 0 418843.225 813504.1306 1723003.789 411816.6482 1023931.955 407543.9452 567637.0289 769839.1899 1368715.233 152052.4959 1433295.834 1173637.186 996027.6133 246241.224 1440985.149 691058.1597 1041168.32 2409112.821 0 0 680624.8751 643245.8291 894728.9816 949782.3424 672282.2955 1095421.572 2395330.964 1602566.703 2480132.621 1681745.204 770011.8722 381156.279 1495414.528 699314.6135 856111.4459 914634.3862 405923.9181 386316.9395 545379.0969 64597.30147 0 0 0 0 0 0 0 0 771046.8124 0 178694.4776 0 472620.8262 2237856.115 114469.4604 1771395.155 781381.2511 491510.0717 1116458.071 681180.2358 469450.8568 462752.8375 0 1677143.245 612734.7476 699668.9761 0 928189.8946 1579657.839 591589.3087 353438.6823 1989793.977 2588824.767 2720362.78 1641666.669 668612.4646 1014959.261 2259147.512 999802.0549 1006539.861 1179887.354 302220.6292 1311588.909 0 0 0 0 0 0 C11777 Iproniazid M+H Unique NA 180.1132 88.3 3 180.1382_109.4 660640.6956 562278.5113 411657.4511 931467.1637 590788.3277 763898.9937 616750.6845 269287.8757 457744.3685 1287239.354 544469.823 627981.6079 533919.914 590395.211 812304.4272 855886.7129 615891.4852 529287.3762 974163.2845 307826.7942 839235.6963 447330.874 378319.1994 778335.1268 501871.5187 598671.2823 972018.1945 622440.4339 1063039.381 991116.2104 601060.6492 566977.6701 441473.2502 647352.9814 512717.5209 629632.0636 1132696.116 833938.2705 504710.0486 989117.0521 681597.2256 716510.5876 804930.9117 677091.5848 405758.3214 440917.2823 701468.2564 915953.9913 625999.6336 703502.9521 657525.8663 566738.2717 950203.0169 614011.0413 680799.7851 307803.6626 920535.3576 271367.7002 747395.859 314952.0272 583371.6742 859772.6097 1200159.776 906150.2116 616487.1586 938873.7576 831896.1655 696459.2804 568653.5346 959872.1471 339446.6292 857254.2633 838123.629 342845.6269 626780.9266 892092.3405 766879.2817 553063.9811 626312.4482 98319.2579 585309.3713 687523 825942.7508 550988.1599 612846.6635 964145.6378 768433.8382 679873.8255 321413.0701 714307.2077 830745.864 666510.974 491504.5999 849441.8912 537636.3056 936701.1615 635640.227 392836.4268 755648.3436 332280.3839 701346.9346 509468.4133 336226.7795 677829.3647 602063.3745 298336.2531 649147.3659 858125.1704 1064586.303 1189810.066 811542.7221 843485.5656 1213328.45 826547.0856 577814.6589 549734.349 634777.6662 697435.5494 696186.5767 720525.2607 544350.9021 697618.3358 825370.5761 590799.8227 436320.4621 826118.8198 524295.2826 717796.8985 692733.5824 1837510.703 559809.9926 542487.6205 1113748.116 603027.5831 488175.2198 623777.0989 598037.188 563495.4392 603505.7181 564725.6854 413858.0868 604945.2121 536160.1163 888075.6825 534488.1701 791808.1824 550901.4331 695503.287 491949.0893 569540.3808 556589.5509 625664.7742 367935.9169 678270.7251 808653.8334 533142.5607 862006.3459 391298.0283 796493.8631 669192.1025 750799.9574 879412.073 883108.3272 791678.6958 1516303.45 686272.5642 759051.4764 279860.5464 549954.1363 1064213.635 855914.899 568234.0529 492513.812 666198.1118 463241.4731 1153630.028 1222204.343 682107.3081 339672.5203 683061.42 410907.506 546623.1086 577765.2591 456699.3012 477634.0032 469751.7379 592409.0181 802836.2291 644007.2657 693376.6707 794629.9374 C07220;C09988;C17903 Mexiletine;Tecomine;Tecomanine;()-N-Methylpseudoephedrine M+H;M+H;M+H Multiple InChIKey=VLPIATFUUWWMKC-UHFFFAOYSA-N;NA;NA 180.1382 109.4 3;3;3 180.1383_248.2 918174.4558 1587347.599 946121.4177 864801.7746 1222075.006 1599125.692 810622.8942 659327.46 1966798.441 1136403.906 996928.3187 1181597.684 1367927.117 993121.0545 1460845.312 1257963.221 1447847.307 1013255.853 777778.1941 1163871.393 937622.0534 1137720.895 915856.4157 1022609.433 1348746.049 1174644.608 1157046.014 1788120.767 1124467.844 960007.3893 1138045.532 613691.4376 1287037.54 1377288.701 1124862.766 1147221.658 1354987.917 1521971.353 1470145.656 1540912.336 1493932.185 1570139.057 1007846.28 1283176.691 889634.9357 599689.5988 942336.4222 902869.8937 983808.5321 655403.0705 1041820.643 1222773.021 1243953.157 1503156.854 1332917.418 1589699.796 2081506.518 1055109.645 1565578.594 455772.3674 1769336.382 796915.871 1518870.132 1161019.197 1073762.016 1103509.088 1546994.23 1054047.812 1019049.73 793035.5181 1077986.019 1358526.564 955519.5054 439469.3658 1236206.907 1606274.169 1406073.782 1243422.57 1603972.109 1165617.404 474971.4244 919178.3627 1177855.743 1017427.413 998857.8334 1008776.7 1335895.936 722090.8661 979885.467 1439336.86 1054903.323 756885.2556 1032041.076 1680725.627 658510.0468 1391134.867 1074196.999 739820.117 843249.4394 1369591.285 655201.4781 849509.3877 798918.938 1073322.474 1360024.741 1421578.822 776180.8347 1147822.899 1397352.673 1160699.465 790234.568 1285366.385 1740158.978 998257.9196 777681.6523 1263572.756 1361487.555 1255159.393 1425933.311 1293643.31 763404.5718 733757.6612 1126005.284 1497946.702 891265.635 1593391.912 1447524.464 1132966.113 1483916.332 1646807.375 1554417.068 857747.998 1206539.195 601858.2834 1149557.343 1649196.597 821025.6263 1113528.064 1292006.677 1307493.632 1239279.011 1016276.142 1252008.86 694176.0107 829313.4539 505482.0599 1312155.633 1069162.426 1010652.784 675203.1296 1208795.404 1058399.77 673958.9142 612727.9668 798897.6835 1200273.246 1428426.566 1523166.235 1146313.587 1396744.072 960518.5711 1227951.349 1058519.884 1216396.219 1222723.403 1359773.049 1086638.872 706520.7288 1144906.535 1103832.018 1744491.603 830581.9288 1542192.96 1479164.152 1238416.346 1320315.346 893532.2957 1608025.369 1324126.085 1053664.187 1325787.023 1808465.918 736495.7099 1435854.389 1047852.829 1219227.833 1023961.301 955844.6214 773961.8974 833444.7099 1672960.947 C07220;C09988;C17903 Mexiletine;Tecomine;Tecomanine;()-N-Methylpseudoephedrine M+H;M+H;M+H Multiple InChIKey=VLPIATFUUWWMKC-UHFFFAOYSA-N;NA;NA 180.1383 248.2 3;3;3 180.1595_10.3 4335694.94 995790.7354 1856253.197 1040588.214 334228.1579 346333.0254 317170.1619 306463.7744 0 0 282949.661 307394.1727 0 934456.823 548962.1077 509584.6124 460272.8927 364388.7616 0 0 254469.294 243740.0912 248990.5548 267761.6612 286265.2397 287364.0541 280664.4508 614156.2221 499195.3086 524020.9339 463822.0216 379328.8597 337941.1645 326045.0694 275780.1361 279949.326 0 332983.988 320715.8562 323082.8825 429550.4929 482083.3408 472494.5352 472636.0882 440937.7822 323020.9378 297545.8123 724534.6942 292890.9999 264181.209 1202531.916 957716.5708 210525.137 458924.8126 489013.2458 417400.8974 461796.6153 276853.1847 264436.9346 0 178662.6855 201753.7068 226749.3208 2046478.991 881225.4116 402076.1335 365542.8309 354287.9839 271684.4403 258524.7921 284788.6048 262129.5637 1611859.759 1410072.229 279524.7456 355009.6891 870829.519 732144.4732 584310.8751 598022.0229 663725.9833 576287.432 481013.9986 317773.4539 258388.7945 175622.5544 199238.7936 257322.5063 233786.1553 193927.1682 249662.4188 216852.3642 251492.9636 526284.5233 2980345.113 1319031.409 267337.5221 437325.9086 1367195.261 2229244.516 294143.1551 335677.0313 317355.2434 317499.6333 312184.2296 269134.6628 314447.0775 360055.1285 404441.7135 662367.6533 487631.2697 528730.3628 516022.0349 512492.9521 550514.6851 542711.1772 420536.3477 284786.0441 298808.8042 234365.3325 307692.8164 698438.5093 240135.4837 262737.7465 227491.4859 279311.3276 325391.469 560062.9715 454120.7128 480415.0012 512277.5772 360405.6168 320591.5131 307592.3888 259615.819 346446.582 330751.6417 346705.9191 310510.8394 350961.7913 442371.0854 633858.3109 3716598.438 1797745.378 611792.4686 524004.3749 1824057.26 2612319.401 256111.819 253331.378 260908.7482 257529.9932 245725.5332 246919.0359 235065.6134 371529.4632 394093.8513 429524.2467 441230.7818 294563.995 227257.3212 246702.0038 0 231932.7124 0 247531.4135 246160.9863 472283.7275 763260.5068 472739.3212 500769.4445 550319.4242 460036.1749 351453.4777 281492.4151 271120.7138 307255.1611 266162.6601 280184.3195 274851.2343 250118.6092 238003.7065 395136.2997 404344.7091 456609.8465 499309.9474 295586.3028 2243373.598 2672998.09 234188.4567 1929862.641 - - - - - 180.1595 10.3 4 180.1747_26.4 0 0 0 0 7103512.74 7131146.405 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6883837.474 6904357.127 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6234515.786 0 0 6888822.726 6844834.421 0 0 0 0 0 0 8657121.308 8648634.661 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8178553.529 8016707.464 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8040662.157 7438985.558 0 0 0 0 0 0 8443159.024 7965495.792 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7870283.235 7875747.47 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8221186.557 7603301.611 0 0 0 0 0 0 7780939.684 8043196.616 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7886950.204 7486664.273 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7864476.289 7751841.961 0 0 0 0 C07236;C13736 Rimantadine;Memantine M+H;M+H Multiple InChIKey=UBCHPRBFMUDMNC-UHFFFAOYSA-N;InChIKey=BUGYDGFZZOZRHP-UHFFFAOYSA-N 180.1747 26.4 3;3 180.4826_191.9 0 0 0 0 1597401.065 1947788.595 946488.7716 1244216.859 0 832787.1769 834635.4151 505399.2103 492216.7008 657540.2881 0 962559.0944 1181716.988 226941.6273 597480.5733 1078244.452 788446.9313 974845.1093 1472790.898 676962.3724 1241691.232 814629.6765 802843.2621 775128.6607 1081407.093 0 0 630735.6394 617750.2784 509068.7707 567897.9007 926228.5107 235097.4389 699406.1422 567598.9905 400048.2147 0 1055978.47 0 0 882023.3177 643467.8947 0 0 0 1265873.394 661170.7044 865307.3841 685018.0258 735035.7763 534670.2016 0 541080.6656 0 461130.3074 637537.7772 0 1489941.873 867743.9853 0 632520.3171 0 0 943082.5585 0 0 0 0 558393.5091 971837.1939 0 0 0 0 0 0 0 2086010.298 539403.9282 1928626.202 0 0 0 0 0 351122.212 765499.0293 461440.6608 465686.1427 802842.3412 505394.6442 509525.995 1838857.55 0 0 557089.3292 574080.9959 466116.3206 0 0 0 0 0 0 0 0 0 0 0 1293206.596 0 0 0 0 0 0 844193.164 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1505344.579 690428.6292 0 0 0 759826.3554 0 0 0 0 0 0 0 0 1204992.996 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 421043.6729 0 0 0 0 0 0 0 1238313.633 0 0 - - - - - 180.4826 191.9 4 180.5385_87.1 0 0 0 0 1008491.842 440678.4644 432640.0174 485254.6429 763622.6751 467959.6967 421629.5235 1408357.775 1039957.256 629933.1175 293011.9343 302418.4278 973039.5686 471016.3112 285417.5542 449103.556 478403.2745 0 588952.2805 520681.8588 454828.4003 471322.0422 326136.684 1600262.909 710625.2332 878701.4424 326238.3043 307800.4775 1108410.734 1813189.533 423941.3861 1616824.588 2914287.645 802443.7319 905361.1202 769659.6887 460324.5989 1967002.701 854162.2191 713048.8087 472360.6926 664963.9445 0 0 0 0 0 0 181813.8392 223253.2428 966924.7022 560509.2292 631200.9773 259383.7517 749268.3735 2392985.82 743604.3188 1630768.447 1215272.818 1284497.964 1132527.121 418136.359 951403.3181 926607.4846 2011692.988 1722899.319 943379.3898 1167846.731 323049.0039 274896.1823 2260609.06 949462.772 741503.2046 759094.3653 728071.8918 802070.2087 460841.8033 521612.0544 1734153.711 1421386.747 227305.349 1340352.384 474445.0254 34218.77503 582575.405 174134.9235 528657.0544 340769.0966 320139.9754 337463.1247 0 0 0 0 226023.9874 0 442726.4836 394272.4786 2183559.213 1315803.416 1807193.828 617390.2283 577236.1774 374627.9648 427427.8612 2255843.199 613002.211 230425.2772 1415570.793 855041.4096 506094.2074 558166.4224 395884.8037 362654.9794 663415.9355 710805.252 253080.9264 282480.7572 1088316.115 942198.7191 876238.2335 1229675.017 410451.1281 1066312.551 1548438.731 605000.0234 697616.9635 916765.6466 845722.9322 223667.2459 1526991.46 313716.2381 392437.4056 242647.5556 485054.3458 364106.3028 408584.8935 510540.5084 920176.6895 0 0 1176080.553 0 0 481615.6093 507192.494 739784.1498 688703.9734 469188.8714 618011.2661 635006.3909 620374.6742 0 726994.5575 673220.8267 800747.762 579874.2562 0 0 0 0 683129.8157 611334.7468 535251.3533 505699.1697 0 700038.3154 601780.4351 552101.5919 619861.0565 674919.5982 729657.4482 539756.1129 572602.6047 0 627950.9188 1155216.047 579075.7212 598599.8383 1068105.716 0 563589.7637 492146.3057 0 0 0 411367.7819 - - - - - 180.5385 87.1 4 180.6035_44.3 0 0 0 0 0 0 1074942.469 1904564.618 3133112.238 2677758.526 2389208.245 0 1917217.016 1382035.697 2435376.236 0 0 1338727.531 1536749.603 2123989.911 0 0 1101568.321 1724912.803 0 0 1700029.433 0 1519957.313 6311253.474 3380533.043 1470727.911 1844499.999 3584884.449 5328870.11 2935078.071 2384720.954 2029365.038 1017610.677 2437943.987 1815912.274 1881663.953 2046604.624 1775114.742 0 0 0 0 0 0 0 0 0 0 1844782.279 0 0 3320438.015 5194472.006 1790675.795 2064806.907 3457371.779 2464499.288 911477.9057 419464.9284 1629967.609 5899992.563 1924661.436 0 1425138.781 2643718.357 2643103.51 0 0 1722714.7 1413771.158 5170442.661 1304612.648 0 0 944724.5345 1760339.945 2083508.304 0 3832310.639 0 2441289.919 2098054.077 2381384.611 2223856.739 2229972.729 0 0 0 0 0 0 0 0 0 0 0 1789235.901 1671592.757 2818693.519 2302588.716 4807705.467 1192872.705 6746680.844 2819632.084 0 887715.4585 1142551.379 2677359.228 0 1780294.752 4829276.881 1423271.464 775699.3902 2314562.776 0 0 1701280.993 6437495.842 0 0 0 1780747.389 1816204.479 0 1754684.086 1009318.583 0 4644884.781 4497339.775 2128856.35 654549.8617 1670922.183 0 540994.1071 0 0 0 0 0 0 0 0 0 0 1237094.824 2407963.971 869250.044 3117702.179 2130903.887 2395314.952 2998841.703 2727171.906 1501180.123 1873089.337 2120890.555 0 0 4313382.494 8139294.366 0 0 0 0 2368225.018 0 2978226.7 1098193.443 0 0 0 1426239.456 0 0 0 0 0 802557.5145 1132593.021 1801088.406 0 0 0 0 0 0 - - - - - 180.6035 44.3 4 180.8832_60.7 6029764.492 6795390.208 5066413.667 5030689.549 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3276102.442 3451889.39 6549145.324 7954988.832 4011359.741 3710124.267 302877.6159 166591.8399 0 0 365034.3101 0 0 0 0 0 0 0 0 860541.1038 0 0 0 0 0 0 335774.7323 204925.7672 0 0 0 0 0 142175.4968 0 0 0 0 0 0 0 0 162712.8848 0 0 0 0 0 5992027.496 5885259.005 7732140.417 7606746.907 5476998.35 5028871.746 512232.2075 150053.442 0 0 0 0 0 0 0 0 0 0 0 0 130401.7047 580431.2161 0 0 0 0 148324.6933 126144.8215 0 144768.557 138417.1393 0 128072.3892 123426.088 0 0 331744.1621 0 0 0 0 0 121588.9393 0 0 0 0 396929.0345 4546714.052 4527174.654 8247116.876 8406718.445 5560774.193 5481912.377 652376.5058 431705.3646 233773.7575 0 0 324998.288 223637.6986 447512.1077 229745.6718 0 0 0 0 1117472.129 0 0 0 0 0 234234.1676 362715.7265 568508.4841 0 0 0 477071.3406 0 0 0 0 946068.3865 0 0 0 416712.3813 0 0 0 0 4371344.92 4145372.361 8642622.995 0 - - - - - 180.8832 60.7 4 180.9506_286.6 802747.4464 0 0 0 492242.3015 404442.535 801774.5989 977741.181 918078.128 120935.0242 785903.9082 515980.8406 910259.0893 635396.7566 930136.6398 713765.09 818242.9994 694026.9958 913780.3621 1108124.781 793621.1438 803714.4367 451310.7467 1236739.517 701263.9437 914882.0673 968377.5237 803562.9871 797192.3421 1363990.649 586911.409 746799.2316 716994.6202 619677.5155 720551.5939 861572.3667 658741.7498 614069.9756 756478.3392 581746.2247 390250.62 904884.1626 845754.1117 844476.9704 650212.3204 971698.2584 0 0 0 0 65188.86132 0 671370.2785 653637.9224 885426.8821 817289.8918 811493.9544 900654.19 856239.3192 653479.8601 1236804.509 946926.5325 1063046.451 784346.8323 907354.1161 1205747.979 641935.883 619590.0233 778567.4994 567096.0928 796731.5732 799861.207 932865.3732 938300.1621 671921.4211 583151.0725 766130.0711 870019.4789 883947.802 686165.8688 481532.6529 1133171.194 857141.0727 769357.4161 486800.1193 534547.3908 696485.5815 384814.165 754094.9832 781296.07 923851.0317 427706.5285 776524.1848 674940.8902 0 251732.0852 301355.0294 0 0 0 430706.3447 590670.8951 587726.4126 755037.7263 779065.7822 781265.3819 1118169.646 1147962.263 1074832.795 689284.6773 450924.0977 1009422.916 770064.4086 954782.6403 422581.1905 469716.7905 690212.8922 763941.6566 1145368.269 732302.6236 931366.9751 632147.8506 1064029.683 817616.3573 973180.5529 874742.3997 736013.5574 588001.4107 485895.0755 747954.0215 963182.0222 629218.389 408728.8348 916530.1724 971090.3362 873441.3583 871055.3453 708440.5679 408352.1567 661042.6798 648742.0992 1058278.987 0 103639.6177 0 272363.9448 0 0 617956.2477 409879.6125 1108391.822 842761.6754 520148.6636 1141940.21 882939.8183 682044.4072 818538.9382 1059085.681 526381.5497 741535.6908 611876.7865 1088048.152 267091.5298 872768.3743 897916.3575 758389.3366 810088.0448 808095.0868 602441.9386 1041362.758 894057.2519 702695.7104 448576.3441 818945.9838 968880.0655 955962.6292 786658.2638 975870.2914 921929.5054 740034.3186 1053573.344 846656.7889 1008924.744 514908.3425 500103.6235 685737.9548 682316.4232 134273.3253 34806.63879 257257.0727 240859.0049 - - - - - 180.9506 286.6 4 180.9664_49.2 362849.2012 2032267.695 2930314.004 0 1439221.739 312000.1943 328187.2166 2613156.836 1040808.115 791747.1518 1153078.11 364518.7932 5516071.294 927193.9004 2090438.635 1802659.388 2580475.982 2629916.85 2155312.811 684340.2331 1118117.897 1638214.204 450443.2424 434851.2772 351818.7561 0 1269041.031 2401552.594 1426310.157 1266170.818 1515501.816 742623.9505 2782127.466 1419874.505 933813.078 256213.3349 0 535751.7953 622082.3473 847317.5632 842593.1816 2231794.976 1105845.502 1358563.667 589886.2245 1386420.321 0 1489219.488 0 0 208517.9796 773571.8426 271578.1208 557691.0836 557901.7199 1272664.334 1572541.101 1410271.836 3423963.142 585609.0495 569343.6832 1008111.511 448826.9588 749255.3659 589158.3917 671290.8928 1728281.201 686347.5682 596152.0373 328209.2929 1439964.286 727032.2151 432083.7034 444902.9038 1083092.064 3025670.256 2451356.591 2845499.328 3631557.384 1148247.021 2741351.147 1083401.22 3470824.218 2677005.584 1527542.042 3564360.876 2142820.83 1270527.428 893811.8159 1112248.146 2736065.312 1305539.609 621877.2256 692450.2466 1176463.341 642857.4175 4023946.123 0 363954.0489 14389.28403 369178.394 173687.2299 703768.7925 1500852.356 1629998.168 496799.3938 1248833.429 694967.5124 799363.1634 0 1451968.855 1649472.088 2066821.338 2705922.446 3578902.857 1397420.074 2536229.098 1459481.115 1038584.883 1675991.909 264420.5217 194596.8006 1370770.689 1864477.575 4397161.039 2404857.366 1039075.623 1459858.312 1057449.296 4721855.135 2406341.777 4096886.229 2308982.971 3572358.494 651653.8599 902010.7485 778029.3758 1822348.804 1733040.017 586709.6771 441012.0949 341164.0622 216676.4505 0 0 0 2840216.436 2133385.593 332651.1705 294719.1603 3222647.125 287068.623 967463.2861 752402.1313 1601722.891 948327.6357 4114094.35 955983.2496 1239593.23 1193631.906 1844627.873 1023313.675 2715858.963 802493.8873 0 1014052.424 1576937.474 401291.6578 406020.5732 3170171.591 3825182.919 653963.0185 982775.6421 1040007.166 3418526.939 1259713.753 1680278.109 932362.928 3488874.174 662013.4844 1005701.871 775974.7887 1501337.723 467268.3051 2932538.447 474604.653 511302.7511 1681137.758 616208.4096 2953680.086 1157614.505 - - - - - 180.9664 49.2 4 180.9898_279.1 5968031.739 6051027.336 3085551.125 0 4516181.862 2958577.239 3712105.789 3930957.427 3013016.309 638780.269 726148.0371 7795580.292 3243989.354 1178326.905 0 4984091.181 9184682.414 3163952.623 2976250.554 0 2139935.771 4155764.888 1810351.742 5193253.1 5427270.714 0 2889821.021 0 2930816.374 2977602.756 5049855.468 5471639.428 6185466.237 6440209.407 0 0 2755224.602 1288556.321 5232282.443 581657.8249 0 0 2567186.599 6528919.458 7428223.102 259518.3098 0 5005087.997 0 1170232.712 948354.6056 3193940.938 4674998.145 1256349.54 1386888.671 1058423.715 963285.7177 3043345.386 2164721.111 927825.3463 972859.5356 7386397.006 4824189.726 10388814.04 1139906.163 2370536.557 1436225.935 3514901.142 1403129.044 12120967.05 1277065.381 3944235.971 922017.5612 1020658.746 1273401.152 945711.9623 5016565.646 1075601.96 766786.5647 3095461.505 7036445.054 9975787.332 3941134.678 911465.0786 1434404.817 7246148.201 1600487.322 702212.0678 967323.8186 2476437.739 952406.8952 1700822.991 1237018.871 1692689.325 921303.8702 719419.7551 5551638.841 637801.5029 1428098.726 1085074.866 913968.5017 1032584.503 8647953.645 1155407.71 1461108.158 4324270.836 6924951.387 9189681.626 4417499.974 1283063.607 7557667.647 831937.7998 4763372.266 4193634.591 929201.5842 1069785.986 1858766.111 1157516.996 5499200.034 1340967.713 892048.6654 992366.8504 1348613.703 2867157.801 2384514.631 6283504.184 2143610.322 6725992.389 2152382.94 1125594.239 953739.429 912936.9354 5607144.921 1288157.719 4497889.125 1083870.741 2971647.716 922632.2808 1118110.475 3758268.499 2555185.292 1620174.302 1817939.507 942714.2414 814026.4337 1665581.825 1183608.378 952029.9362 2637872.216 1194047.385 11255906.22 1472354.433 1464343.904 6033252.703 7852297.412 1325685.801 6409925.008 3544588.085 4586899.458 2581614.33 1376017.464 2047820.942 1102268.911 1169541.666 522771.1448 2339818.263 1458504.621 1366677.748 1193516.337 8448698.85 3286549.803 1100200.29 1275674.559 1226404.543 1459117.23 2007932.32 2471062.763 1109411.39 6433291.551 1344640.84 1780560.582 1200328.536 4178018.779 1242493.269 4837466.998 2174312.902 861183.1485 832057.9871 788629.0468 7071482.628 1023728.088 C03356;C03393;C03804;C20360 3-Phospho-D-erythronate;4-Phospho-D-erythronate;4-Phosphoerythronate;S-Methyl-1-thio-D-glycerate;Sodium methallylsulfonate;Sodium methallyl sulfonate M+H-2H2O;M+H-2H2O;M+2Na-H;M+Na Multiple NA;NA;NA;NA 180.9898 279.1 4;4;4;4 181.0084_63.2 411724.6751 178859.9443 0 74865.21222 15222397.84 21124809.46 18915216.77 20828581.96 16649385.12 17684333.63 14148810.12 25164965.46 30960020.82 13159863.62 22535880.61 13538482.49 15992713.13 21253880.84 13208100.04 13955565.37 22044283.03 19319931.32 33244332.95 38772398.51 26171297.56 24747288.82 30950800.89 28366985.32 23676681.66 32273050.31 30186010.71 33957291.91 27052945.53 28822273.76 18412359.52 37975318.59 28105349.78 34555212.28 25583790.02 39939030.08 39784241.29 36580040.38 19218706.7 26407332.83 32346050.9 34511431.93 818903.2283 507318.9575 243766.698 3190208.825 2669178.68 2647867.089 11996979.65 14896736.46 17010989.7 11494069.67 11826688.14 14969147.25 18321693.99 34236773.08 12876120.76 20347383.55 12190765.93 28213232.85 23950198.52 24388258.47 12597723.85 15749896.99 30245364.8 50548253.96 24094350.93 61326409.32 24807640.84 24484991.46 29987372.39 18193783.66 28681612.27 26989425.42 24458004.26 29725153.66 30770402.38 35003819.31 24529128.37 35641607.62 18360786.13 39719667.77 29305656.82 25432761.07 24186952.76 30202979.27 27504429.74 27309758.67 28621467.39 28375513.85 3793953.566 3264356.856 3494117.539 0 0 0 12307564.05 14725259.01 19819068.48 13572585.62 18784231.31 11167891.81 25234334.79 23022311.2 22766047.42 47239609.18 28571947.12 10918035.34 22253565.65 17643001.64 33643641.33 14466507.74 25706859.94 26006578.69 20823527.06 28785031.08 26300004.8 25891356.92 24525625.26 24457415.63 26628565.94 16686986.79 36358800.26 17174243.28 30094123.44 25876734.3 28891993.98 20646513.4 37476843.12 28907004.93 40814793.52 33220113.55 28145982.49 25883331.12 33304853.96 36155833.06 33349342.12 33766827.09 0 0 0 879929.7246 698673.0917 534806.2212 15980188.02 19221523.18 18378498.83 16131916.12 14181911.36 29233254.5 24262083.8 22319514.27 37117314.8 7297297.515 22009544.26 25935093.75 39588767.49 28780147.25 13094529.16 17011351.23 17052515.15 26896317.99 26980703.83 29472381.59 28961053.34 27967077.8 27192172.22 16503469.65 17914348.9 24858475.56 22485023.49 31347616.81 29894326.29 29246278.56 13588783.26 28836288.43 26283359.44 33325559.76 32573313.99 27199572.12 44647642.87 37348251.19 39456251.74 2208638.738 1332927.001 1148099.44 1142212.471 C14764 2-Thiophenesulfonamide M+NH4 Unique NA 181.0084 63.2 4 181.0144_245.2 4411943.623 1886882.117 2370601.516 1730784.554 3840551.732 1630286.589 1580831.061 739934.3295 2475160.595 2581664.486 1650826.21 1691180.117 2701795.404 2620504.209 1454771.704 1598804.698 2403542.651 3704038.215 3397205.613 2769863.842 2537353.946 3248561.47 3540611.084 2723953.373 4567997.361 1719093.766 4502320.559 1438862.287 2363134.122 2706632.982 4109846.817 1581937.165 3369694.01 2493528.657 1835742.821 1987135.869 1754802.226 1101317.271 3392966.023 2909624.853 2728247.585 2224954.303 2557985.346 1048354.475 4520440.915 2709247.237 1768378.758 4572913.38 2008945.144 1405813.631 1277892.057 1707516.455 1563598.232 1903160.774 1711850.842 1545157.323 2467283.8 1862739.174 2561216.415 3438423.869 1604940.553 2686086.994 2581883.982 1261722.568 3449786.195 3002708.589 3264598.837 4562217.587 3472376.562 4172795.226 2491087.148 3543014.382 2428047.9 3554056.514 1233970.21 1270431.855 3570839.927 2140120.622 2326582.223 2915202.733 2437143.381 4823056.094 1477212.403 3765835.688 4337514.322 0 2732355.081 2498844.511 3586093.595 4429513.354 3772698.63 2507383.245 3440404.5 3937931.344 1625517.616 1002906.839 895070.2743 650246.0082 957825.3487 1452178.405 2198381.854 3285313.997 4631469.397 4075850.176 3150514.057 4196415.84 6389535.278 628996.9157 2339212.332 1971038.306 3319907.369 2053836.407 3456396.175 2839950.349 2680124.229 1979603.089 1247040.165 3428331.55 4400209.547 3723481.046 3235546.373 3346881.294 2939325.413 3392869.781 3445752.789 5087071.085 3118803.046 3188259.39 2688456.934 2902022.792 2660586.863 2845510.741 2317436.494 2261079.582 4121767.4 3327415.192 3111156.166 3194352.046 0 1704064.271 3172491.701 2642536.872 846262.7651 679149.2326 613850.7275 379445.2762 684682.8309 505909.852 3413914.659 0 4970660.326 0 3630231.912 4696293.541 3235303.391 3324427.198 2821297.669 0 4319106.348 3637848.731 1268054.566 2698011.259 1238570.447 2436908.871 3049908.467 3294908.706 3534836.534 3895516.91 3661677.654 5013522.898 3407099.364 2886303.894 3297398.624 3632117.758 3420604.96 3410352.527 3760216.63 2391372.015 0 3321671.081 3286405.993 2658552.819 3644454.661 3041849.873 0 3320440.281 3476390.147 820522.343 185253.3179 2665646.226 3208363.68 C03223;C03233;C04052;C04186;C18345 34-Dihydroxyphthalate;34-Dihydroxyphthalic acid;45-Dihydroxyphthalate;45-Dihydroxyphthalic acid;5-Carboxy-2-oxohept-3-enedioate;5-Oxopent-3-ene-125-tricarboxylate;5-Carboxymethyl-2-hydroxymuconate;4-Carboxy-2-hydroxy-6-methoxy-6-oxohexa-24-dienoate M+H-H2O;M+H-H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple NA;NA;NA;NA;NA 181.0144 245.2 4;4;4;4;4 181.0146_15.8 434168.689 251912.901 275022.1219 251715.3125 229612.6335 239203.0856 223604.9208 234227.2535 239117.3651 237182.7236 209256.1726 245138.8254 205263.4306 194527.6126 205221.6486 216473.9461 236098.0089 211348.777 177868.7241 225615.309 183295.5322 251761.9467 235857.0211 208199.4923 222802.4368 259474.3651 221481.5864 215449.3436 165240.3162 245432.3777 235238.917 182124.2884 227315.1625 179772.6356 167591.4298 237310.7652 205947.8467 182461.5096 223834.587 188640.1242 250765.9176 201943.244 239876.4497 149866.9655 223373.3676 233316.9449 201757.2467 184304.2306 217442.2103 213192.0741 194861.6136 218709.9035 215722.7472 199920.944 198311.589 192904.9283 233167.3137 215246.968 173223.1627 224867.9613 223064.7811 231163.9721 226377.3796 440409.7768 217424.8388 272638.2697 178515.1986 224312.4056 220523.4518 255829.8996 209698.0343 219497.0129 240684.4527 234396.794 213599.8848 190112.1734 198187.1722 181028.5917 230427.2631 219164.9466 222499.4333 184102.1486 247055.632 194662.6043 161897.1978 244601.2793 230002.4602 253021.5925 225269.7241 225150.7793 200775.7338 210172.9496 275306.0318 203794.8583 216432.3841 228913.5248 219052.9139 265326.1467 217265.4875 256618.8946 232695.5062 254251.4213 223160.8293 226401.9335 241489.9308 231039.704 223263.7215 186958.4957 169220.5479 209837.7189 231159.7448 194501.0653 185330.7983 277845.65 171187.8848 172752.2273 199424.1711 171185.503 213109.786 292581.6227 198458.1277 211872.6979 236915.0389 208832.1382 228278.7633 189631.3111 212764.9066 206134.0761 268500.0852 355906.5298 256557.9214 243341.0377 216900.1249 228997.1033 247652.9829 180755.43 240915.9258 164255.9994 192369.3867 259259.7943 298803.2661 172858.9303 210155.4462 166097.5792 224133.0653 262832.1875 208391.0127 170683.1794 198956.5226 232054.8898 193710.9902 188522.3177 181217.1012 204245.7606 216532.1536 269696.528 205328.6435 198620.4554 165060.8445 242884.1433 244882.2999 157081.7966 230577.807 257494.1518 232633.2478 253412.9732 228761.2624 238370.151 251831.9302 208803.4587 135010.8436 215234.9855 216617.019 231287.7063 256435.8799 282847.2754 227695.3526 198069.6788 216702.7331 280041.6242 280268.6393 298412.4444 175278.6426 177274.2532 231159.9839 199952.8427 301087.8271 175933.8037 231927.1674 199797.9633 204491.0217 C03223;C03233;C04052;C04186;C18345 34-Dihydroxyphthalate;34-Dihydroxyphthalic acid;45-Dihydroxyphthalate;45-Dihydroxyphthalic acid;5-Carboxy-2-oxohept-3-enedioate;5-Oxopent-3-ene-125-tricarboxylate;5-Carboxymethyl-2-hydroxymuconate;4-Carboxy-2-hydroxy-6-methoxy-6-oxohexa-24-dienoate M+H-H2O;M+H-H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple NA;NA;NA;NA;NA 181.0146 15.8 4;4;4;4;4 181.0264_31.1 3217413.02 4066789.317 0 0 4098220.359 3502481.814 4193687.396 4351540.232 0 1656595.718 2313356.278 4800944.238 1072512.542 2053228.684 1914996.048 3041934.458 2352702.283 2252442 4274092.003 3335877.717 2416402.798 2542148.834 2211517.27 2055366.897 3867664.004 3878334.803 2261869.553 2079787.01 0 0 3655241.126 5142643.95 4704555.034 2033496.479 0 0 2843078.755 12764635.65 11823378.59 5248362.57 25792425.78 16046264.51 5833966.87 8693367.668 4234176.91 4040717.409 0 0 2339803.667 1770467.67 0 0 307932.9028 220176.392 3638239.706 2716385.168 0 0 0 2093866.091 4020109.455 242357.9801 920006.6749 5595117.114 5980958.41 10988542.28 3816629.239 3900258.563 4643135.319 6186650.14 7922622.34 1918964.473 428119.0797 549679.8419 18332883.45 7052392.784 0 21218700.56 9676007.955 5764483.089 4997502.642 8958686.653 12278843.13 8014026.69 4819401.232 0 4828461.233 12257958.53 1036837.423 11558930.87 5525817.177 3264834.42 794918.1248 439535.5124 0 0 1305604.868 1121930.888 0 0 1179006.856 1141053.488 6298542.086 1567627.77 18297640.67 11541417.99 11703717.23 11979420.83 6440516.971 3048377.667 7826073.627 10513284.56 6973001.021 9755287.488 1635692.997 1195507.18 12563713.2 5827884.616 1994661.566 7194146.548 1205548.095 1194845.337 3048985.097 4488774.905 2143921.61 1675126.85 23542886.55 1344127.591 1861056.553 1679901.892 8588602.995 2716707.682 2469130.186 7337606.582 5070909.177 7849734.96 5437501.156 3995239.431 10112479.74 1614170.661 1217340.894 1058686.01 0 0 1205881.459 2735936.736 0 0 2454009.729 2562535.179 2527835.924 3182019.217 1256068.879 6933526.008 2186564.358 5035322.208 0 0 2189048.74 2986920.858 2372432.815 6102250.302 2463407.756 2081447.582 0 3866101.521 2558793.412 2537399.708 2396069.368 8652987.323 2446725.892 2667137.714 2715998.931 0 5032716.271 5865919.099 6601622.08 3278210.768 3544047.703 10653303.36 6389950.389 6010127.296 4971609.163 31448868.59 8384033.959 2482853.42 2382538.467 0 0 3181852.276 3303017.487 C02617;C11434;C14783;C18653 14-Naphthoquinone;14-Naphthalenedione;2-C-Methyl-D-erythritol 4-phosphate;12-Naphthoquinone;12-Naphthalenedione;DNOC;46-Dinitro-o-cresol;24-Dinitro-6-methylphenol M+Na;M+H-2H2O;M+Na;M+H-H2O Multiple NA;NA;NA;NA 181.0264 31.1 4;4;4;4 181.0285_287.2 2442080.11 1519016.263 1346155.852 727373.6429 1064464.607 831692.4079 777700.9019 833080.8651 479988.4195 887903.4976 957550.6233 947917.1235 845960.4051 979093.4125 1105172 1209093.149 1078410.393 727781.2761 845740.5893 1008646.125 846507.7188 925224.8921 817040.9851 991162.9728 970131.0468 858132.9172 814203.9692 1216209.061 1257623.761 1372944.171 1111378.32 1021621.939 761701.3679 745640.0628 1099701.646 805549.9022 695000.6096 757761.3772 929834.9037 601970.9194 893422.267 855027.1138 1038949.828 1195662.678 1015849.129 871849.1488 730341.9918 864569.9047 934511.4166 886456.1152 757504.4987 897416.2573 936107.7657 851970.7366 1095430.509 974717.1112 1025846.861 597705.1549 961462.5146 799134.9962 933258.1565 827311.319 761446.93 2399146.699 1400344.799 829896.6745 1079796.242 1065161.808 1073762.265 1035096.294 947614.7352 940207.8609 891970.1895 806924.6497 874778.9908 1037762.98 1038074.699 1261111.717 1261779.291 1236173.612 1293130.544 811692.0409 963750.8624 829435.341 938413.6009 818500.736 959404.8337 881512.4624 872220.0051 727422.6074 938164.8915 748107.6723 908247.326 940894.8649 1067286.663 939017.6092 884802.5869 956816.7589 1074892.05 797537.9757 789172.298 844525.9734 366971.7612 870531.4075 749108.2956 1123599.31 522854.8651 1001580.929 1029671.629 983411.993 1210206.453 1356013.733 1168107.322 1090928.317 1394965.138 1259580.542 984964.8896 689231.3019 930987.262 735533.3268 860293.3204 923238.732 748194.4248 624952.9152 1129630.857 1064516.768 942264.108 990841.4659 1046998.709 1425237.277 1178916.977 1035167.616 1159202.438 641917.8659 845044.2133 888404.9873 942129.1924 861231.3483 919991.1863 898078.7992 893156.6594 896012.2206 1257752.345 1579969.953 1237019.558 665190.3913 998459.8181 901554.8961 848322.3048 829486.5404 678443.5899 828215.8138 900065.7076 790598.5668 965857.8481 880901.1383 1110427.478 1359883.227 1346185.096 1038735.091 769525.2379 800574.3941 1590851.147 1538967.591 838368.9466 589323.6485 1023941.091 510995.0954 933679.4537 1109170.1 1220482.82 1466609.584 625060.6116 1102979.312 987902.0193 1051003.209 1009200.039 871586.9253 742981.9112 965483.66 1104635.795 1055725.276 1035737.137 1137643.988 1032190.581 1081663.05 1069051.888 999715.862 605909.3902 762239.9163 1088259.616 C01557;C01864;C11434;C16550;C16555;C17843;C18081;C18082;C19125 Bergapten;5-Methoxypsoralen;O-Methylbergaptol;5-Methoxyfuranocoumarin;Xanthotoxin;Methoxsalen;O-Methylxanthotoxol;8-Methoxypsoralen;8-Methoxyfuranocoumarin;2-C-Methyl-D-erythritol 4-phosphate;Dechloroethylcyclophosphamide;3-Dechloroethylifosfamide;2-Dechloroethylifosfamide;Norvisnagin;Sphondin;Isobergapten;Naphthalic anhydride;18-Naphthalic anhydride M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-H2O;M+H-H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-H2O Multiple InChIKey=BGEBZHIAGXMEMV-UHFFFAOYSA-N;InChIKey=QXKHYNVANLEOEG-UHFFFAOYSA-N;NA;InChIKey=DZKGMGPLDJOVCX-UHFFFAOYSA-N;InChIKey=ROGLJLJCDSTWBN-UHFFFAOYSA-N;NA;NA;NA;NA 181.0285 287.2 4;4;4;4;4;4;4;4;4 181.0455_46.4 3159955.019 4165019.529 0 0 0 0 0 0 400647.6622 307052.8195 990130.2545 1794073.673 0 0 0 208689.6124 1633349.646 648030.8456 600311.8872 0 1487366.039 0 0 0 0 0 1938508.597 240013.2047 39830.50477 0 0 0 660582.4342 2251558.319 0 1645496.407 0 0 0 0 0 0 1175773.504 0 0 0 0 0 0 0 0 0 0 0 821049.5902 0 695229.484 950237.6671 0 0 1847948.274 0 326338.8451 0 1524239.336 0 570002.9772 0 1203397.049 0 0 0 0 0 0 527665.9902 0 0 3394036.548 154906.9378 0 0 660829.0917 0 393658.0444 369715.0332 0 684120.0064 139357.9687 139805.9103 0 165634.2831 118216.0914 117590.4648 0 0 0 0 0 0 0 0 0 4825657.371 72771.96768 0 239322.8005 0 0 2245834.625 0 0 0 164554.9248 216876.0821 394786.6678 0 0 299524.8718 148791.6444 0 0 0 0 0 5637515.26 0 3440374.68 1025654.291 1444772.03 0 3272169.692 1407761.831 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180539.5971 0 760771.9723 0 599370.9029 0 0 0 213599.8074 1567551.754 0 764602.938 0 0 0 1363336.731 188094.6375 0 0 151668.059 763335.1142 99166.9952 271772.4119 107802.0284 410871.1166 179502.1082 140169.5507 375624.829 128809.4959 181231.724 1795222.779 192616.0468 140213.5977 1309547.784 97835.06478 0 92792.6666 0 0 0 5524789.964 C02954;C05650;C20384 6-Aminopenicillanate;6-Aminopenicillanic acid;Tetrahydropteridine;5678-Tetrahydropteridine;Bisnorbiotin M+H-2H2O;M+2Na-H;M+H-2H2O Multiple InChIKey=NGHVIOIJCVXTGV-ALEPSDHESA-N;InChIKey=IDAICLIJTRXNER-UHFFFAOYSA-N;NA 181.0455 46.4 4;4;4 181.0464_111.2 0 0 47890.71921 0 669073.0482 1606037.65 0 0 1521776.88 2801913.181 2950624.64 848552.6863 2135090.313 0 0 3069390.751 1028866.052 0 2040835.954 791620.6576 0 1008720.351 1299934.647 1042660.461 1491102.081 1998350.999 253531.7306 1073773.673 2091264.359 2575712.328 1539892.258 1131527.045 0 1285777.619 2152998.869 2691707.024 1440413.6 1775854.366 817516.7538 977134.792 1952804.584 1049062.283 3940644.906 2122783.042 3902034.83 3103415.571 0 85389.90127 269743.1079 0 0 0 1935139.39 0 3546922.33 0 670296.1934 761365.9315 0 0 0 0 1469819.049 0 702021.9177 1118135.546 595736.6162 0 632984.0439 1724566.033 2173036.104 1213415.569 613604.4941 572639.8852 876267.2499 1709184.18 597547.3863 0 3783819.7 1214266.405 0 0 1622834.972 1673282.133 975301.7812 1717934.767 2530275.433 855938.019 894560.6259 1605155.973 1943023.922 1770408.171 905527.4559 1011823.491 0 0 0 0 0 0 0 0 2361841.252 288997.8519 2443363.501 1010704.53 1126198.606 2391600.435 1079149.424 1311736.532 1368116.02 5350660.581 2405180.143 2292641.435 909196.7239 1343409.338 2159677.748 1813704.557 1181430.811 1584217.898 0 0 1524074.654 1061523.037 1560503.114 1207738.12 1140204.369 1724177.504 3537674.257 2993302.433 1918959.412 1022195.738 2657830.222 773391.2847 2511064.332 1118563.048 885597.2255 1025936.66 1704017.07 745863.1776 1396230.021 1035726.993 0 0 0 4984668.247 0 5517269.286 1544586.055 1562630.445 1195678.221 640951.1499 584654.1921 665155.0644 1008356.486 970440.5225 1045685.942 1409902.715 844214.9118 1239530.667 1392008.267 1772832.116 1514188.275 1138378.59 1545602.329 1604076.904 1142086.001 0 820155.046 1178443.61 1677177.007 1465481.696 604294.2235 1123344.262 1650267.449 2032318.941 1802687.022 1267146.529 1455988.991 1194933.158 1296703.137 1389926.759 914244.9994 808713.4346 936685.0828 982358.5938 973164.4135 0 0 4100796.228 3797111.738 C05650;C19487 Tetrahydropteridine;5678-Tetrahydropteridine;Nitrovin;Difurazone M+2Na-H;M+2H Multiple InChIKey=IDAICLIJTRXNER-UHFFFAOYSA-N;NA 181.0464 111.2 4;4 181.0529_43.9 1811178.928 1104439.715 789234.071 2520940.288 775313.4533 514839.0408 1612875.464 0 13994734.82 0 0 1496827.303 2502397.309 2294504.181 2416717.595 5498418.316 2799978.639 2885251.797 3336387.943 749500.7032 793711.4864 876880.9089 288851.6604 544949.6651 397130.8199 348593.3754 2470985.959 3959586.529 2645598.338 0 334279.5854 1437505.527 1039474.896 2358314.988 4830661.858 1906489.971 3254630.101 276967.6088 203913.0894 709313.8112 0 1401381.667 2099800.376 235763.57 320086.247 649208.9739 520087.9019 1230493.438 5388699.924 2031109.82 1070395.306 2276685.808 833119.0272 833871.7299 2258886.387 3306004.73 1015065.54 1334187.026 4687789.133 1616563.489 855986.3476 1073385.321 631807.3409 776104.8547 1010588.468 831499.8601 703937.5453 1471492.885 3669675.125 1025154.448 942988.3429 2025689.218 822661.5155 775733.3963 1067722.518 4787290.642 804588.9032 2053427.904 2614630.977 1165714.544 2267344.302 579378.2941 4818184.889 6023736.551 1511588.372 1990560.102 2715325.964 673875.92 505903.337 343560.53 583540.1775 702161.3952 885976.2092 857717.2377 3934263.177 894715.8788 11573920.08 807754.6796 1768185 1123864.935 991381.6944 724947.4962 954921.8536 4330483.784 2273683.532 657787.1427 1285249.262 637798.0903 1150430.827 16988332.98 1780840.628 950780.9464 1244508.447 2087629.773 1268823.926 1338032.249 444237.1535 1195067.714 1063362.979 539134.5415 685239.2088 699660.7389 1494381.273 3197059.898 3611494.899 1902930.258 331622.5626 3495061.119 2208945.733 1785598.376 1294981.707 1737862.941 3285923.95 2611403.034 4061918.77 493301.6894 1754938.481 2809210.774 627920.5817 856095.1894 860443.2145 850302.6581 956541.0803 866198.0294 3102609.304 865711.6433 1707167.09 2149164.651 643954.3797 721127.8359 673579.9002 0 1001143.676 2695701.136 915583.2383 440848.4828 9772834.687 0 2892285.844 5105697.802 1009212.12 2028267.226 0 0 0 1174633.644 0 669562.0848 641220.8113 717426.5388 0 1092301.997 1118038.43 689600.6806 821633.2951 0 1224574.398 487318.1355 591431.2487 832834.1104 840435.0963 2908147.608 846065.7929 6861118.68 1846067.196 842109.5647 993501.8 2603286.332 4329713.716 5192224.959 2041123.327 C03089;C14623 5-Methylthio-D-ribose;S-Methyl-5-thio-D-ribose;6-(Ethylthio)purine;6-Ethylmercaptopurine M+H;M+H Multiple InChIKey=OLVVOVIFTBSBBH-KVTDHHQDSA-N;NA 181.0529 43.9 3;3 181.0587_84.4 232515.3724 221584.7203 256492.7594 0 0 0 0 0 0 0 868937.0459 0 0 0 0 0 0 0 0 0 0 0 0 0 69454.14432 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384345.7792 284858.6247 292096.39 182624.6544 169269.6665 160302.2228 218100.6322 0 0 0 0 120491.4027 47361.33177 0 0 0 0 0 0 0 0 0 0 0 0 0 0 81109.18807 0 0 0 0 0 198485.4325 0 0 55540.90191 250339.9819 0 0 0 0 0 0 0 0 51231.78157 56721.03473 368108.3458 170300.2207 171254.1684 182304.917 162927.1022 164803.2724 59140.30999 0 0 141875.7558 0 0 0 0 0 0 0 0 0 0 0 453674.1978 0 0 51807.00462 0 6135.547056 0 0 0 0 0 0 0 0 11234.49042 0 0 0 0 0 0 0 0 34890.01903 0 0 147444.5995 175490.6943 696752.235 184920.3463 275753.0713 149234.1584 185466.9808 0 54978.20412 0 0 56330.8873 25018.4915 0 0 0 0 0 0 0 0 0 0 0 0 0 0 105462.6718 0 0 25908.65307 0 0 0 0 0 0 0 0 0 0 0 0 0 189061.7537 25585.65806 151366.3181 171723.913 159859.3202 802826.2673 - - - - - 181.0587 84.4 4 181.0588_16.3 0 0 0 9085297.331 0 0 0 0 0 0 0 0 0 3752237.649 0 0 0 0 0 0 0 0 2881233.255 0 0 0 0 0 0 0 0 0 1127454.821 0 0 0 0 0 0 0 0 0 0 0 1202480.567 0 0 0 0 41709.56399 275945.8584 390689.8669 0 0 0 0 5790676.329 0 0 0 0 0 12031.01987 0 0 2985340.643 0 275829.4436 120868.6343 0 0 0 0 244121.1797 394039.3568 0 516273.1217 178045.2064 127819.1427 263360.3896 0 0 345718.7567 373205.3241 0 0 122989.4351 0 153205.4176 0 125863.0116 0 251733.986 75095.89037 179854.7634 37771.3648 55284.25731 255915.4508 79997.46082 57330.08146 43302.6793 98093.2616 0 102705.9313 54694.27017 0 134603.5064 129564.6093 128602.329 9354123.376 0 32967.87842 28246.50387 0 81356.08407 267965.2473 0 199057.6094 59246.42384 132981.1526 139523.2392 34641.03584 596472.2801 152780.7424 24993.20448 118928.7222 142328.2714 3863364.252 0 3147008.944 90241.11403 0 138290.1308 84733.40406 0 157687.0272 1782737.528 126143.5832 66591.28233 1167229.272 41563.40247 53578.08478 140786.2321 292828.7626 11992.33428 237804.8496 242793.7527 252738.8011 258797.1882 253409.7309 248186.6696 454872.7893 238573.4464 251807.0215 237123.6071 285132.0937 638750.3282 0 0 556054.891 260227.0088 460408.7692 238944.399 243049.345 12292981.23 0 0 241988.4549 263830.9818 731323.7814 248227.5159 251150.6508 0 255822.5911 0 0 245785.8409 0 267189.8773 0 267234.1611 235473.5808 0 857942.9801 0 241420.9551 241943.8678 274283.575 240843.8503 331142.9566 377292.3327 - - - - - 181.0588 16.3 4 181.072_36.3 94519968.94 179857801.7 83713968.09 80293951.58 94343941.49 91338737.01 50457104.22 201494817.7 44208062.08 6909343.597 65206012.8 10122522.47 50021491.51 13658724.26 0 131656226.7 63441387.31 0 0 78576984 0 258768976.2 34101536.09 24347634.12 90154959.13 89375848.84 4740028.463 3216645.1 3562072.267 7661376.909 3078962.744 0 130842590 97011092.91 0 0 141447103.9 0 6794606.095 22989233.36 2284007.152 49524726.14 27442773.39 2149771.537 80001536.01 91954704.33 82333842.13 78450905.91 188554417.5 192220848 97340770.65 94412129.58 99447016.58 95532518.98 7971367.251 146758612.6 43780518.42 8939847.189 1479244.344 101632638.2 2654141.166 1801789.604 1154064.653 740769.0519 106739723.1 4510910.107 1114425.314 2325518.265 8303687.106 27383203.26 13881436.53 95283400.73 85001899.91 90851708.24 8302805.284 127779843.9 18639148.3 27221548.49 20566008.7 20144688.83 12073722.02 289841399.2 19043604.77 29763291.15 32406667.29 12771567.35 2202146.631 6392318.3 3116211.971 48859828.2 59611553.44 169785425.7 102796170.6 100681741.4 75809150.21 78299504.15 166593768.3 120460168.6 70953310.63 71488481.97 73969265.31 71589445.94 54214860.45 13463197.14 119233539.4 8106069.871 43670309.39 8630744.947 9848455.166 25628984.13 8975818.768 9834734.19 38607562.12 159628652.9 61869463.36 25964025.23 28334910.28 25128195.46 20942935.69 45024148.19 73129097.75 75157980.56 118156463 259695580.7 21139096.93 35498663.13 11030641.87 46669288.39 50787911.03 10239482.4 10605932.86 33299238.76 45597182.78 9711903.556 11778568.9 8316318.649 341144561.3 43598334 8446718.167 25559756.19 81883745.59 81775533.35 63843773.64 62124423.59 114813011.2 132694440.7 79644285.47 79650341.45 70048767.57 69751281.4 11973006.68 2895287.193 1536984.804 7914145.319 8049363.233 22990026.36 1750479.005 76082693.88 320984136 4033332.977 3935620.231 2784511.009 2307745.493 3265936.767 12219197.84 168280297.3 67016473.39 69829935.43 68455105.51 60012411.44 1793793.66 6980539.022 39194316.03 59388682.51 1673852.6 94769500.79 20178178.21 100815909.9 23422209.45 192145807.4 28635593.6 37605372.02 61106927.7 23730859.77 6664306.809 75088040.16 81536425.88 80013166.63 80243781.72 152719362.4 120662953.5 C07480;C07480;C07480;C07480;C07480;C07480;C07480;C07480;C07480;C07480;C07480;C07480;C07480;C07480;C07480;C07480;C07480;C07480;C07480;C07480;C07480;C07480;C07480;C07480;C07480;C07480;C07480;C07480;C07480;C07480;C07480;C07480;C07480;C07480;C07480;C07480;C07480;C07480;C07480;C07480;C07480;C07480;C07480;C07480 alpha-D-Glucose;L-Rhamnonate;6-Deoxy-L-mannonic acid;beta-D-Mannose;D-Gulose;D-gulo-Hexose;alpha-D-Galactose;D-Hamamelose;Hamamelose;17-Dimethylxanthine;Paraxanthine;D-Hexose;Hexose;Galactose;2-Deoxy-D-gluconate;D-Tagatose;lyxo-Hexulose;D-Idose;D-ido-Hexose;D-Aldose;D-Aldose1;D-Aldose2;D-Galactose;D-Galactopyranose;D-Altrose;D-altro-Hexose;L-Gulose;beta-D-Glucose;1L-chiro-Inositol;(-)-Inositol;D-Fructose;D-arabino-Hex-2-ulopyranose;D-Talose;D-talo-Hexose;Sorbose;xylo-Hexulose;L-Fuconate;L-Sorbose;L-xylo-Hexulose;Theobromine;37-Dimethylxanthine;beta-D-Fructose;beta-Fruit sugar;beta-D-arabino-Hexulose;beta-Levulose;Fructose;L-Galactose;scyllo-Inositol;Scyllitol;beta-D-Galactose;D-Mannose;Mannose;Seminose;Carubinose;1D-chiro-Inositol;124356-Cyclohexane-123456-hexol;()-Inositol;D-Allose;alpha-D-Mannose;muco-Inositol;D-Psicose;D-ribo-Hex-2-ulose;D-ribo-2-Hexulose;D-ribo-2-Ketohexulose;D-erythro-Hexulose;D-Pseudofructose;D-Allulose;D-Altrulose;D-Glucose;Grape sugar;Dextrose;Glucose;D-Glucopyranose;D-Fuconate;D-Fructose;Theophylline;13-Dimethylxanthine;D-Fructose;Levulose;Fruit sugar;D-arabino-Hexulose;beta-D-Hamamelopyranose;beta-D-Hamamelose;L-Fructose;L-arabino-Hexulose;myo-Inositol;D-myo-Inositol;1D-myo-Inositol;L-myo-Inositol;1L-myo-Inositol;meso-Inositol;Inositol;Dambose;Cyclohexitol;Meat sugar;Bios I;D-Sorbose;D-xylo-Hexulose;alpha-L-Sorbopyranose M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N;InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N;InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N;InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N;InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N;InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N;InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N;InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N;InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N;InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N;InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N;InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N;InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N;InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N;InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N;InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N;InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N;InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N;InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N;InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N;InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N;InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N;InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N;InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N;InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N;InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N;InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N;InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N;InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N;InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N;InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N;InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N;InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N;InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N;InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N;InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N;InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N;InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N;InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N;InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N;InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N;InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N;InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N;InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N 181.072 36.3 1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1 181.0846_95.9 358578.8849 555213.7452 750240.4524 146213.4503 256420.1764 272536.7075 255828.9437 522806.9393 406984.4483 745743.7728 0 847281.7658 734579.88 900429.331 426350.2369 587679.2013 560546.0337 751803.5141 627183.0071 142796.5981 695259.5928 509298.1387 430625.7166 521888.4002 0 398961.4991 161048.1889 461352.4755 895748.9751 0 883360.994 277457.6557 0 365942.6491 875654.6302 0 532809.6511 216248.5141 525253.5392 0 614500.5133 1127504.636 0 1013962.411 457117.1996 425980.0463 0 0 0 76584.10124 469249.144 145159.1006 295024.0697 284396.9379 556675.4722 457026.022 132885.8243 1087525.484 286345.8731 471093.1093 410611.0479 376515.7756 801901.7865 805203.5844 560132.2079 627085.1145 603468.5617 649156.3908 596723.2659 923973.2206 310863.5264 793077.0423 305549.0283 554864.3217 806630.2803 826248.2811 573353.9424 523596.3384 214118.9275 820801.4053 501216.6781 325078.6529 409681.4209 903706.3828 625374.2727 62605.01719 695975.9559 274686.0089 563626.6061 917104.8695 741731.0924 517126.0526 836710.7798 562324.2706 286499.6923 209095.101 315468.0327 410443.0508 308273.4597 240777.7853 201249.6807 381336.3079 734474.4663 347445.2384 0 710959.8001 732213.0004 638964.4252 0 336207.1015 1183906.349 387577.6932 0 402557.7531 459461.5908 197685.7534 658942.2397 760082.2964 561703.7173 474877.1973 349449.1536 314387.1559 596636.689 1132540.771 0 842021.5363 338063.2719 579650.2068 1480121.449 0 950656.1355 669040.3678 309146.7255 324795.8157 1242247.356 363826.5348 670311.5754 493194.3861 646346.1536 782595.3393 366200.4808 370108.0318 295954.4788 168444.8034 313591.2723 180525.5931 127407.1643 459555.363 446397.4479 183220.6677 653421.4712 915667.8315 0 710897.7586 1034244.479 560874.6257 604591.4076 759974.8391 938195.3319 148721.6916 472498.6386 0 68115.68159 0 0 391365.2697 501234.0974 383946.8653 0 1087337.954 1292834.547 469112.738 681274.9974 622279.9666 222941.1139 596096.3316 455902.703 724930.183 627845.4283 190083.1261 65176.11713 556527.8229 827940.1849 391039.9149 1191953.25 286847.4222 611862.6126 369450.8893 199692.4631 89107.69704 253119.6632 C00590;C15475;C20343 Coniferyl alcohol;Coniferol;4-(3-Hydroxy-1-propenyl)-2-methoxyphenol;trans-Coniferyl alcohol;U 0521;Isopropylparaben;Isopropyl 4-hydroxybenzoate M+H;M+H;M+H Multiple InChIKey=JMFRWRFFLBVWSI-NSCUHMNNSA-N;NA;NA 181.0846 95.9 3;3;3 181.0858_256.7 605390.0198 960576.9957 876868.3018 996030.9071 976862.2938 833940.7665 745159.1056 806489.887 563830.2272 485967.4486 419447.4579 831034.3923 583659.6529 1214611.663 936007.5362 1095415.89 1160302.171 691074.5175 908155.1783 769944.6243 332283.0816 558260.7032 735113.936 892772.3377 707530.3886 440908.3827 638635.3269 860166.9952 587971.6749 935947.8356 780904.5705 492775.2061 638107.8142 725474.351 674403.5349 862592.2904 820121.5116 544748.1638 418723.7862 732889.5379 969604.4132 341738.1951 498954.3705 446332.9196 825390.3217 624430.7034 433269.2398 830417.8025 399554.857 496247.5228 317546.4739 795926.7279 880405.4893 776644.9855 1079489.294 645908.0555 631104.4771 788710.7458 768432.9496 851599.7142 811665.7246 1388113.126 476500.5534 755849.1278 908353.8568 829634.7611 590529.7366 662151.2845 920321.3947 791332.6118 712091.1996 812427.7465 376584.2 462636.2937 352788.4795 368909.3736 877174.786 1128684.917 1099831.981 454271.4279 1139171.317 672215.0087 642238.0106 657049.0355 556602.2099 652270.5306 663885.2477 606867.9966 546524.6565 548011.8226 655007.6395 815507.3929 862930.0472 991923.4399 933515.4722 520744.275 372486.515 782060.4722 664793.6056 802094.1776 827094.6024 578562.7175 479773.9461 750119.1438 680678.3484 720281.383 780987.2917 573864.7947 559814.8227 1359721.434 911459.6275 541076.289 875402.1004 1000273.838 540098.0566 1157506.147 515531.2501 569918.7669 505536.2956 503726.5991 592389.3609 643053.844 777580.863 607123.6944 602592.265 394047.8875 830658.8321 1538708.549 970730.9512 1274170.561 1090695.145 528267.9969 374318.417 649981.3745 730983.7674 691221.2602 512867.6897 996776.139 490774.5476 214401.8199 381771.1707 776015.8917 483954.0008 883888.5843 490790.5951 725556.6529 660284.026 654698.3456 750754.034 679387.8771 717744.81 690593.4712 1368690.615 555039.1854 997318.9809 891126.5756 1407198.44 1139396.873 691386.8199 385148.2208 245279.5404 548227.753 656202.9496 670639.7697 669845.7562 472055.97 755247.9043 471800.3834 1039699.824 1075625.527 650825.328 330716.9189 1046885.496 569837.948 628681.6915 618610.4499 607684.3725 458414.4928 444899.9781 616988.8544 514888.1609 592330.2326 549788.1939 862119.6581 552683.0693 779391.3646 970593.3981 541509.0496 696377.9042 756659.4469 831950.1375 C00590;C15475;C20343 Coniferyl alcohol;Coniferol;4-(3-Hydroxy-1-propenyl)-2-methoxyphenol;trans-Coniferyl alcohol;U 0521;Isopropylparaben;Isopropyl 4-hydroxybenzoate M+H;M+H;M+H Multiple InChIKey=JMFRWRFFLBVWSI-NSCUHMNNSA-N;NA;NA 181.0858 256.7 3;3;3 181.0901_52.2 0 0 0 0 2374348.521 1870777.683 589716.3173 0 597414.6063 1452349.228 1136777.971 3521499.854 0 412530.4132 1633549.14 0 0 0 2218875.074 608779.3914 1059515.325 0 971320.1844 1835295.68 2587111.134 0 1288348.373 1971294.495 0 13376421.59 872566.1368 1969713.397 1865801.225 3467295.524 2013629.629 2004774.13 3007634.59 0 1096130.752 2389008.504 1000364.324 0 3120642.408 2521506.122 2434980.239 2546420.49 0 0 0 0 0 0 140880.9377 200689.8875 1355914.858 2397230.479 3750529.108 0 4727076.848 1755284.71 2783343.776 2756724.471 0 0 606410.8603 4587840.739 0 1978883.565 3886840.194 2674380.829 3790828.034 0 1011409.83 233397.5332 1913487.918 1536979.88 0 1657328.039 1241001.936 0 0 3371549.292 3135562.506 5560849.64 0 2407414.821 1495053.885 3018384.783 2611140.088 3759633.007 3419426.117 859778.387 1042217.663 0 0 0 0 0 0 4463247.585 314659.2602 428695.9271 736899.4165 0 0 0 1946034.707 0 2127777.541 5708068.08 0 1296119.535 0 1541179.504 2311219.283 3551481.812 2733761.892 1988969.833 927878.0645 2813234.629 393654.0966 537588.447 1177976.75 715574.226 2085852.152 1628831.911 1309253.25 0 0 1617160.799 9145811.564 1833613.905 4188731.196 437320.5251 2301860.33 1146469.511 185979.0542 1745256.045 394738.5318 2287808.264 260140.3382 258107.8363 0 2003696.008 0 0 0 0 664651.5772 462561.8074 491540.9082 1032347.887 2106645.685 1760047.276 898526.8212 1714856.754 1123212.793 3703865.764 2603740.667 1857713.212 3064241.294 4342141.667 3802253.635 0 0 0 0 416255.1404 533557.0259 8158316.512 866585.3955 6841238.226 1000885.616 808598.565 4356302.363 1342170.939 2482179.498 226953.0157 0 966292.6386 1401787.538 1052878.485 3019514.484 1269694.37 2170227.18 355645.7634 334084.9056 0 0 0 0 - - - - - 181.0901 52.2 4 181.0972_34.6 688662.1578 838979.5046 837659.633 0 3387532.307 1695827.949 0 0 0 0 0 1152247.079 0 0 0 0 0 0 0 0 2234411.019 0 0 0 2735765.016 0 3287149.488 1503863.301 0 0 0 0 0 1810495.436 0 0 0 0 0 0 0 0 3007547.66 0 0 2604849.66 1907474.429 1713442.638 1096688.233 1205611.934 1685236.922 2041221.015 944666.1559 758705.8235 0 0 0 307547.4877 348985.5608 285977.5595 906504.9582 1321293.317 313057.8476 0 401389.3981 273743.6552 7419226.274 922803.284 902182.0749 287257.245 272948.1043 0 432066.2906 1158208.768 774119.3144 956828.787 885828.1776 1298791.141 286976.9241 308142.3036 0 0 306119.56 2911655.922 0 314222.5415 319904.3883 0 965882.1809 0 954516.0244 0 1081286.323 558424.3431 763011.1578 2417251.205 734795.27 699962.8082 1123317.353 667967.1123 637989.8906 808813.7573 1626134.052 2483725.636 1694809.132 0 1498918.672 0 426925.1531 1879375.588 0 945645.2894 0 0 187678.3891 1290529.372 198118.9955 216925.9459 2968897.598 522701.7098 284025.5763 532336.0373 390232.8945 1305838.071 6253625.684 221771.4455 536427.1334 0 3550589.665 1717254.941 457516.4241 0 923813.783 173877.6135 4364718.544 1067029.788 0 186485.5051 538621.429 0 422533.9112 375903.7714 1163991.782 658689.35 798840.2828 1225686.001 1060350.146 3142069.633 627330.3566 52347.45288 0 0 1679437.229 0 0 0 4842194.662 0 0 0 0 0 0 0 0 0 0 750626.3978 55757.42614 0 0 0 2773543.984 0 0 0 0 0 0 0 0 0 0 1755122.044 0 569341.534 338887.1002 1722607.849 3094926.219 1557552.888 1762432.867 C05636;C05638;C12033;C19415 3-Hydroxykynurenamine;5-Hydroxykynurenamine;4-Aminophenylalanine;p-Aminophenylalanine;Dulcin;p-Ethoxyphenylurea M+H;M+H;M+H;M+H Multiple NA;InChIKey=JANBBPTXDKFOQR-UHFFFAOYSA-N;NA;InChIKey=GGLIEWRLXDLBBF-UHFFFAOYSA-N 181.0972 34.6 3;3;3;3 181.1223_283.1 2770749.047 1128690.595 1855733.105 948732.9004 2074575.926 1763620.029 1859510.919 1240359.483 1808381.622 2255110.535 1122225.651 976516.1215 1414331.909 1967388.652 276444.2302 1339700.003 1296586.145 1320570.949 1581859.253 1432359.459 979485.7801 898886.9865 902245.7513 392745.9275 1196541.825 1120679.602 923183.816 974853.5633 770849.253 1172660.931 1251027.367 1190433.228 1265985.944 1591637.159 1522458.077 1691764.193 582918.809 1049803.572 771835.5816 712081.3189 1628565.636 634740.0484 1513194.236 1362630.143 510483.6861 392563.0105 929808.8495 498179.3324 1498759.507 1380166.927 1175966.825 1177711.904 1515761.398 1113923.463 1960992.859 2393897.953 1018910.243 976991.8878 938121.6446 1112909.895 1264552.582 731244.0743 1180557.955 1625820.228 3184460.837 1819018.032 2059336.248 704676.7912 2020315.199 1309466.904 1364151.006 1100603.38 509530.5119 1876598.552 1310322.852 688485.1772 415680.0361 1457828.603 793323.8777 1054364.693 1392299.231 1042477.411 464569.5257 1298903.394 927974.1097 1023590.849 1059206.178 1460321.194 1288096.344 1266454.689 525111.6442 784443.8219 893602.2613 899832.4032 1018112.662 360417.5985 865300.8607 1236356.802 1879316.318 1137901.708 0 1772291.375 450570.0859 696415.0199 1513092.677 352286.7238 1058085.335 1074206.931 890953.3666 1321952.468 1400492.956 1599948.954 1286607.293 902193.8185 1841919.669 825774.4655 1079486.673 1172295.092 1220821.927 650030.9264 667090.9032 1180120.643 1511197.29 864357.9669 954209.6862 1608399.223 919707.3397 826195.4143 1226946.174 1597061.543 366604.5727 1405637.1 835309.1433 1820579.797 1047807.478 788346.897 1023997.046 1527676.133 684895.5496 714089.6565 678876.7261 1702201.528 1606894.61 943692.2977 2962475.088 1737443.631 1957252.727 2424372.344 1130879.333 373426.2544 1647739.639 1338192.275 914909.8208 1539943.193 854908.7216 1575557.392 1139986.964 1053225.904 737159.0905 586791.8143 961191.5405 1290106.315 387943.8738 832288.0004 640516.9735 832405.7597 1172204.017 1780353.439 1160019.083 592688.6115 1751254.273 911370.9434 1816760.83 842612.5474 343162.5338 1347300.327 1520423.116 918841.9301 903781.3563 1192410.673 758979.469 1419881.274 989932.3809 1807901.756 1349205.504 755423.9791 667983.0695 779471.2702 1805925.292 2547393.387 916081.7361 C03929 3-tert-Butyl-5-methylcatechol M+H Unique NA 181.1223 283.1 3 181.1335_30.7 1930809.418 2740848.049 466215.4595 0 1066069.925 0 0 0 2103339.253 0 1366277.077 2084699.216 0 534983.8659 2866416.504 1209161.566 1248151.522 716233.7699 0 780682.591 3886085.779 0 529736.1019 1998617.125 0 0 0 0 0 0 2073836.555 4008619.208 1565648.034 2385293.926 0 7319011.341 0 4810094.998 2820036.595 0 0 2256800.775 0 3054625.665 0 0 0 0 0 5293197.252 0 0 3159587.557 0 0 0 1744580.556 4948089.275 543905.8546 1847414.442 1369311.574 0 9041211.994 1133952.531 0 426691.8104 1777886.503 1239286.781 1314803.591 1265919.115 2990067.72 1333488.092 653813.954 0 1699228.484 1426892.679 1240443.943 1950830.343 2825833.798 0 1543981.003 2479703.935 2240542.235 6865608.085 1977447.746 4774058.449 0 2921862.976 1214675.075 1805944.161 2720278.865 2039387.393 707095.644 1051941.73 0 0 7419253.743 0 0 0 195802.2328 0 1880515.704 3687993.885 5432058.591 0 2108539.201 1340101.2 0 3740249.42 3872840.256 2208011.242 0 2366223.073 3149302.988 2924650.049 4716507.739 0 3793800.909 0 0 823460.8097 0 0 1434865.935 0 0 6419801.643 2274606.554 3642875.292 4036056.15 1999357.136 0 2276812.949 1942567.778 2563763.167 2788331.83 2010926.593 0 2146852.574 0 1075488.384 0 0 0 0 0 0 0 2353337.305 0 7413249.057 1282873.861 0 831932.2317 2248292.16 0 0 2525452.412 2124859.172 0 1581300.2 0 0 0 2425503.173 0 743442.9309 2578255.946 1789857.194 2049926.197 2638696.904 1303513.683 0 1961036.415 0 4130851.798 0 0 2218097.321 2268669.933 1399534.34 1849109.38 3820884.411 1446136.647 0 3472387.525 0 1018580.887 0 4265692.47 C11120 Rilmenidine;Oxaminozoline M+H Unique NA 181.1335 30.7 3 181.1587_13.5 776151.3597 435608.7023 170615.7465 151555.082 1008951.786 1011608.475 149162.783 136142.3729 138662.7962 153588.5943 144854.4351 150422.6069 158118.3006 164019.77 166497.7436 153163.3225 128590.4072 147829.0113 131229.4568 101926.217 143407.2706 138797.317 128469.4548 158751.3624 914353.4378 737431.0836 115076.302 95237.39402 142166.7331 161548.7744 146099.8184 135807.234 118081.1164 141131.8534 123687.7643 143835.8375 120826.1932 1358146.224 151182.1454 140204.7455 180219.0573 2299644.003 575584.1674 148710.7621 769837.6055 903896.4821 147072.6711 133463.0058 263507.3869 900834.6037 342645.4263 256967.1402 0 460907.3796 636888.4368 321056.1714 401076.2639 328502.6181 311888.3638 352788.969 296003.6811 545146.1442 432089.3008 1751276.078 289146.7782 342582.9935 330042.9239 331466.3913 364253.411 248843.7438 197636.3786 333262.6715 338502.1195 448320.9314 165135.6578 370964.0428 367639.0514 0 243014.306 191360.1006 355916.8512 254468.9371 204681.4718 302192.5532 279451.8595 271631.2621 272345.2255 0 272545.0104 247619.1694 230354.7223 258375.4453 277643.9846 329737.8952 250617.7266 319722.7856 543175.944 202197.0981 204523.5354 242301.2687 179977.1659 810680.5763 566270.6128 255983.8525 409105.3688 276437.3909 208340.326 371532.0117 284925.6359 446175.7483 499833.7722 237980.1734 395327.2325 321685.4698 401325.8047 404489.6533 399198.4349 532115.911 361881.2115 377153.6824 335088.0317 0 319863.3372 276939.0414 305165.5083 317542.2083 305603.4572 417058.7853 384760.7212 366256.7187 268067.2594 236653.0556 189090.4834 558861.9781 220524.5939 215713.7921 764570.5344 319734.6067 248015.8376 303555.7145 200723.3338 360883.219 249309.7774 247715.909 1473510.189 234583.8359 198692.3389 249074.8172 171147.7104 235256.1252 165152.5345 252884.5818 186537.968 266486.8442 258112.0736 300763.7914 272626.0552 258601.8682 216746.8678 263695.8825 188663.0505 257791.5768 230281.6374 291147.0013 213576.5886 291973.129 316493.3986 227886.9605 361680.4348 296686.3176 359173.0184 244494.352 287965.7875 261514.2417 295147.5558 280598.131 296921.6 289808.0787 211996.7278 251218.3754 275740.9073 198190.1015 296929.8952 306374.3711 225261.5259 211318.7827 178595.6796 235846.5934 256664.5591 256593.6728 3158367.045 C08375 (3Z6Z9Z)-369-Dodecatrien-1-ol;(ZZZ)-369-Dodecatrien-1-ol M+H Unique NA 181.1587 13.5 3 181.5363_86.9 0 0 0 0 142492.7891 139221.9695 157480.9234 181298.4313 180145.3669 283010.6354 0 866454.4186 1268125.516 380165.4248 412957.7593 0 443149.9932 0 77004.86166 1089599.805 337224.0795 0 373493.3206 285825.6795 144640.18 0 0 502632.4478 329565.8242 816406.9945 387004.1017 187672.8166 326479.6311 1058634.32 218509.1997 840392.7782 1903875.844 407588.6009 585614.9344 137899.6073 946354.1184 1553862.714 592569.4287 346975.9047 342782.6335 419569.5704 0 0 0 0 0 0 0 0 525930.8149 320031.8863 167725.2 0 425411.0264 1914376.032 369332.0545 1070876.7 765111.6564 809818.1805 729025.1428 116958.3422 761595.5136 410048.0745 1429832.98 1355148.771 457784.9692 730473.4936 0 0 1735650.187 527516.0948 296207.0443 401386.4962 388711.5922 443593.2499 205840.3829 105188.5557 1183308.502 985747.5754 0 1049846.678 83852.07342 0 121457.8476 0 288953.4717 0 0 0 0 0 0 0 0 0 119628.8141 142135.48 508336.9023 325065.556 374463.8684 214388.5999 1026044.233 0 471664.8442 493662.2767 1465957.573 1165801.127 325704.579 219177.837 172669.2524 270143.5499 768780.777 0 402139.9786 589027.4929 98261.62478 203805.4013 305297.0694 300901.4003 718578.5324 737023.9283 215943.4032 282854.7257 430710.4921 0 1152697.719 221563.2939 664452.8238 0 387057.6609 295180.35 585836.9586 0 1335064.547 1066817.453 211028.1938 110835.9489 0 0 0 0 0 0 500187.2899 246351.1907 264159.2056 260497.2655 737715.8977 286141.8322 593501.8946 415972.6064 0 322187.1808 484120.7891 572866.5132 0 0 0 0 0 477578.8203 703120.503 302236.0591 266801.7314 0 526242.517 0 250140.95 1176904.759 362446.8122 506361.8441 0 0 0 248470.4078 316817.5559 361888.0176 0 258062.0753 0 395746.316 0 0 0 0 0 - - - - - 181.5363 86.9 4 181.57_114.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2473940.072 1990314.373 3163076.578 867751.43 0 1563772.08 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2592146.862 2176175.149 3103822.289 2089496.409 1921836.351 1843373.308 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4086058.891 3915359.804 5138036.781 4217128.434 4088470.571 4084639.276 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3967257.093 3843072.067 4175988.323 0 C18486 Pyriminobac-methyl M+2H Unique InChIKey=USSIUIGPBLPCDF-KEBDBYFISA-N 181.57 114.7 4 181.9301_54.9 5249951.889 1557361.007 908441.4524 728318.3863 1197182.563 1164590.549 2715273.451 1698024.166 850100.0604 1360544.725 1058652.108 943603.9589 980307.4812 1036007.998 1985200.688 1138238.707 1240277.799 3022773.466 2663354.754 2323272.828 802163.7247 2045948.907 831912.3016 1789849.314 1203935.284 1347136.944 1791665.126 3565603.036 1458169.898 2051279.151 1182297.751 967820.0667 1157365.017 1486449.02 1293884.002 2901118.414 1075279.655 1316035.095 3264068.733 879830.6207 1449077.702 1317823.966 1488467.899 1676134.4 1241653.802 1048985.399 1017240.337 571541.9124 414125.9304 573776.109 1393079.672 639773.322 1001988.742 727483.965 1148349.434 762720.8783 1207334.459 2323757.46 1964389.337 1045184.953 2462978.698 1101143.566 5589110.225 3163331.164 1809756.054 1147661.57 1413723.441 1309408.225 1477906.566 1116374.296 2151010.641 1120555.527 943970.3092 915270.4584 2630558.211 1507635.227 3546338.673 1155091.065 2137493.757 1332375.145 1270503.229 1292690.213 1458917.881 1454923.306 1504539.369 1369023.294 1285787.065 1118273.856 1335828.604 1415004.269 2518084.158 1222843.603 1220149.967 1200690.556 3115208.039 885660.2644 1816781.754 591730.1225 599551.8204 1959428.769 898594.3173 583139.2379 1030005.949 2898371.953 1291524.75 1124586.552 2283167.203 3472172.258 2399008.333 1726872.88 971213.3855 1309439.078 1331766.167 3996327.556 3508586.236 1625347.111 2080700.625 3237961.583 952814.9157 3194688.388 678751.5881 707242.6883 1310181.429 1522916.523 1404663.752 1078051.656 1212674.942 1228607.372 1701991.989 1550426.647 1248783.204 1184111.674 3217336.062 1751289.937 1630431.867 1210720.606 1298271.182 1026875.892 2359075.171 1115726.941 843241.1539 866516.58 417208.1268 1318633.417 1778241.938 732409.2613 679055.2984 746189.8325 836866.2706 885668.7121 1317296.806 3238860.14 1414115.443 2997619.44 2251328.42 1151305.436 2550855.873 1039839.441 1154290.637 2081788.39 1648448.807 1493474.295 1102757.932 1404818.194 1394233.593 1822630.317 3313959.106 838751.8312 915468.7549 1699555.426 1382085.593 1251717.876 951772.7804 1360381.835 2233596.81 1638320.495 1379314.735 4295893.249 3287129.649 1958597.884 2334992.625 1234850.129 2236595.975 1325217.72 1461828.962 1160685.825 1165445.518 723846.6204 1627700.82 421899.7001 1146503.524 C13827 Chloroform M+ACN+Na Unique InChIKey=HEDRZPFGACZZDS-UHFFFAOYSA-N 181.9301 54.9 4 181.9778_292.1 4382078.004 2791856.171 4492415.523 2314949.566 6121728.407 6752622.273 4726037.824 7215743.036 7968286.66 4044047.901 5534302.198 8512895.852 5109956.059 5797922.741 2414581.367 5406452.404 6653138.972 4145846.356 5029666.165 6732382.225 4609022.354 8320820.65 5240019.433 10404710.55 7203132.208 5682046.827 5635236.098 2241812.966 6812157.223 4578892.814 7492136.014 7814884.507 7924880.323 2785457.666 2587339.939 2421430.054 5290200.616 7593628.342 5003777.018 3996456.872 4207980.472 7997525.666 4832246.588 4572609.693 6882274.667 3511615.738 2591535.395 7518772.695 3513119.465 5276501.648 3445793.484 9350672.84 8545844.19 3294172.088 9386490.148 6389730.185 4900378.484 1515942.677 4708655.586 4405965.535 4959987.992 5958340.218 10950755.48 8858032.586 4238322.29 6652379.422 4493769.544 4971115.487 3428526.242 4794119.986 5293464.719 4929308.156 3487741.454 3763537.633 3733834.997 3354553.47 4480819.203 3280272.894 3392064.251 5182117.808 5563040.84 8444675.194 3928767.862 4213129.524 11575718.81 7233281.212 5144353.733 3694856.782 3080174.211 5572114.364 3363828.685 2610300.988 5925133.619 3319149.355 3063760.247 3077542.787 8958892.687 4120268.576 5098127.42 4092353.131 4054943.225 3615371.282 9034803.65 4882327.158 3018588.07 7680981.017 13680550.9 10838724.61 7517947.405 3302350.63 7610739.887 6402584.738 6755698.68 7712593.423 3201952.106 3323964.843 3713798.45 2850538.545 4278253.406 4748344.68 3172296.915 3242032.019 3567579.46 2915163.143 6727819.926 4164435.671 3313149.137 5480475.376 5906501.219 2933870.199 2960809.52 4253511.7 4930778.456 6042416.643 12244910.87 3476869.934 4815228.236 7451687.589 3750027.377 3166700.449 4028480.117 3541434.337 3316670.672 2969371.811 3286069.169 5224950.322 3652458.068 3824961.97 3494313.271 4001349.027 11335810.16 3989317.658 3417122.866 9182830.763 11068018.29 4377369.865 4405844.066 8081454.37 6465111.915 3648060.79 3450978.894 5127694.963 2344633.789 7650610.282 4077826.129 3054641.715 4274772.969 3070783.225 3550472.33 6389022.957 4708935.586 3595013.703 3203273.548 3388614.05 4997374.621 9210442.986 6584488.717 3802831.447 6525516.739 4197988.301 4722227.291 3762513.708 4781465.41 3003438.885 5935918.965 3900429.554 3478935.001 3725419.164 3812287.665 13968311.83 2734073.444 C07294 Methylarsonate;Methylarsonic acid;MAA M+ACN+H Unique InChIKey=QYPPRTNMGCREIM-UHFFFAOYSA-N 181.9778 292.1 4 181.9882_146.4 9431481.988 8073923.384 4751259.259 2921879.524 8956690.347 8602345.589 8988270.555 9294875.525 6031308.991 6162933.559 5482252.007 6209226.723 5696368.053 9807647.691 7327871.665 7172185.355 7403862.814 8702526.459 8770952.928 7752231.241 6491040.239 3025542.577 7220514.553 7908223.987 9338254.585 7133941.29 5323817.49 7454887.369 6740985.359 7813924.888 6157537.868 7299459.621 8130472.319 6902964.154 6247902.358 5183644.235 5204072.353 8254834.851 5554915.967 6386327.529 7283814.085 11071930.31 7158070.102 6925156.234 8404613.085 6673538.395 1750552.002 1872754.788 1492526.735 3496597.49 1731014.856 2411872.19 5482636.972 7184946.439 10563613.84 7989062.239 6656082.482 6285728.488 8923057.12 7125387.344 7479865.639 8077750.44 9805712.225 6481822.072 10846455.96 9088348.787 8863738.788 7874499.397 8591996.09 12586579.72 6894573.193 8565998.633 8958840.59 6631429.397 5980305.163 6755563.932 7111259.955 6025774.445 6054358.705 7713992.359 6321764.55 10405956.64 6699300.706 7009790.825 4544516.775 7121413.722 6479029.647 4894455.727 6107510.113 5862965.205 6096925.618 6130317.122 6773247.088 4093173.755 3061605.778 3068365.91 3562941.419 4455688.985 2721082.652 3036537.287 5086119.037 8013947.716 4322447.406 7353195.808 6753700.994 6900337.013 10152212.06 6955697.047 7779402.954 4961431.047 5476625.944 7479666.508 11246705.32 8841153.277 5824583.252 6811049.367 7169025.979 6683576.824 6315654.127 5380283.308 7520321.594 8441286.484 6477296.304 8395706.365 9205688.123 6193470.524 6367410.157 7206696.144 8855193.106 8607028.544 6693438.727 8325797.032 9243711.234 7333741.644 7493147.322 6342844.183 6930817.586 5665956.688 5118406.873 8353668.868 6847024.51 7030458.192 3519112.009 2023245.901 1168163.243 4548441.079 1815310.981 1547562.994 7705634.103 8126669.897 10339397.72 9210859.231 6535031.003 7760200.726 8649675.308 8991218.678 7671002.112 6772008.775 8841549.41 6754596.199 7340031.054 8505547.12 5959058.624 3979822.149 3376525.918 8442040.271 6684753.212 8393384.833 8380927.656 7828690.16 5246199.425 5525647.21 6284452.353 5826063.629 8409570.721 5987036.359 7049666.607 6506981.25 6936424.529 8681769.983 9004445.158 5080573.676 7068023.522 6238755.37 8327614.43 7443023.229 6751622.483 3581221.579 2695419.429 1741992.537 4313475.99 - - - - - 181.9882 146.4 4 181.9883_14.6 2973640.019 1577254.876 1062363.012 1070417.411 1189869.28 1321406.355 1299735.08 1279114.849 1259459.077 1267781.649 1255183.347 1177091.596 1071313.124 1131135.464 1221147.269 1147964.199 1154112.528 1195318.717 1124574.254 1152166.573 1138864.568 916764.1108 1161023.685 1123042.784 1117747.076 1113815.681 1132258.061 1055182.279 1078137.095 1113488.983 1067238.223 1044941.011 1110522.248 1068139.146 1108981.158 906732.6904 965394.9537 1116150.066 758363.2728 1022847.634 1041019.236 1088429.874 1046504.149 1088821.31 1214743.796 1136017.088 892218.4978 885593.1505 836431.9752 1195321.693 852357.0278 760841.8166 1248266.844 1355926.6 1299088.062 1393017.37 1342423.716 1027577.11 1340466.467 1412176.957 1357691.635 1412190.704 1334303.82 1475106.215 2028259.027 1082878.423 1482155.798 1203803.68 1252172.506 1316609.285 892459.4031 1121748.465 1287022.491 1193178.612 1106262.802 1030190.54 1239375.39 1060900.672 995413.7089 1218612.788 1223619.202 1391558.209 1012813.171 966097.9299 797019.383 1035250.961 1077782.652 762038.7998 1212440.321 769022.3476 1162806.758 922889.6825 784839.4157 849828.0448 1007316.769 954842.4579 1024192.858 1363349.201 1096802.64 1106596.425 1189233.909 1346948.814 842960.6269 1297657.131 783163.9022 1261348.57 1090019.841 921423.5209 1422081.196 853993.7221 838807.3207 1001142.429 1616141.033 1211305.218 1052277.452 1317640.202 1332821.215 967915.4406 1203392.491 718365.2132 1593266.058 1528703.916 1085702.191 1197686.275 1121075.88 1167859.846 957062.3149 1189873.231 1105414.231 1295295.436 806719.9591 1139410.13 1207013.432 1219795.572 905304.4038 1015833.106 946042.1517 658544.7799 1152950.943 1380043.789 1009331.576 972795.0905 1326557.309 1055866.064 1183444.444 1297485.725 1211950.234 1103603.808 1089604.423 1322941.052 984890.4114 1163501.22 1034656.98 1329347.236 889344.7503 1002590.67 1223554.697 1260327.306 1222452.383 837534.2602 697878.0612 1217342.869 544927.9575 1063307.856 1347969.957 853746.9758 1036797.789 1167951.087 1367305.122 960245.5752 1019926.586 1127961.463 1436610.493 1096949.894 1579812.661 1072562.651 708576.887 968562.823 1306104.659 1540750.721 1260172.402 941500.4386 1311497.294 1026335.09 1119406.927 1031195.714 1012283.49 1120917.677 1237996.169 962489.0739 1306202.126 - - - - - 181.9883 14.6 4 181.9883_293.2 10182550.41 3673982.466 4020173.07 2436115.608 5068462.998 4145134.78 5435199.614 5022835.277 5004999.215 3680561.106 3868951.707 4983869.504 3767273.007 4715727.292 5011159.15 4883147.767 4925799.925 5584147.584 5241199.507 5489981.766 3797233.653 4387175.299 4290742.579 5420315.582 4444006.075 3942198.519 4226713.22 3302799.952 2725052.133 4465802.521 4969287.329 3427325.105 4422762.492 3751135.025 3043047.792 3005482.03 4368895.648 4641506.207 5017570.904 3882583.411 3168974.849 5337011.202 2731501.754 4993310.105 4674460.267 3739311.757 1181736.422 2061419.545 1463712.118 3194190.794 1067250.743 2011212.355 5215052.675 3507046.143 4643631.788 3582676.411 4897376.661 4544938.862 4081878.978 3757674.72 3640090.008 6113327.992 5403019.739 5980003.097 4214273.764 5373105.01 5681614.379 5215865.095 4779478.821 5666531.122 4332432.305 5741504.108 4111743.065 4055549.524 4102233.334 3411983.427 5414948.54 4124674.373 4122409.727 5088935.061 4492325.602 7232899.902 5441363.231 4193872.333 5327929.776 4635343.896 4480505.575 3930944.765 3322974.271 4545361.833 4132558.195 2213879.291 4751234.581 3494467.906 2208634.585 1623952.856 2818394.863 2156674.356 3320973.322 3354203 4353964.272 4202575.182 5280696.781 4808575.749 4306717.856 3344310.417 7404326.247 6939544.118 4112889.608 3960090.591 5593792.165 6174269.566 5499059.041 4231610.053 3164188.66 3914628.009 4615629.975 4717836.664 5532132.021 3630950.145 3698845.313 2668538.159 3628018.711 4792574.059 4548071.986 5105548.423 4709994.09 5430566.463 3860837.371 3344559.104 3702939.387 4404165.556 5916397.483 4668802.567 2179524.22 3659745.422 2621227.735 5574745.366 3042700.475 5482189.918 5074612.545 2229340.755 3225212.569 2178608.868 2629530.258 2962053.254 1531850.778 2241153.744 4902193.248 4784389.124 2521029.083 4918138.345 4556628.235 4359674.864 5063561.212 3770270.762 5733938.631 4878369.952 5822592.929 5172354.955 4590187.483 4185133.012 2587030.006 1704034.122 3082562.846 5122247.997 2600953.407 4607719.663 3897280.864 6617380.895 5475811.327 4375879.267 4209994.344 3822468.807 2992256.13 5094078.178 2419859.915 4983105.29 5225035.089 4708903.034 5361113.196 3497493.27 5439005.68 4581600.756 4846146.192 5091248.129 4661157.02 2620867.227 1513136.909 4567431.035 5546328.398 - - - - - 181.9883 293.2 4 182.0015_69.7 961739.0245 1027620.883 502460.7249 577262.0509 126253.1184 0 0 0 426269.0028 0 0 0 0 0 0 0 0 0 0 0 0 0 423278.3056 0 111123.2701 270101.7036 0 0 0 0 0 0 75293.92912 0 0 0 0 0 0 0 0 0 0 0 0 0 420687.0318 601167.3605 999020.5124 1496136.259 562053.0555 656086.3725 0 52726.47168 0 0 0 0 0 0 0 0 0 123473.2072 363694.2377 0 0 63746.60575 0 0 0 0 0 153253.3921 0 128567.3782 0 0 12127.2801 0 0 56747.11706 0 0 0 0 0 37940.11528 0 760323.8932 110625.161 0 0 221894.317 411009.9437 452085.2003 1082178.343 1044959.452 485908.9873 409840.4539 155595.0926 121815.6473 48585.31011 465848.3735 39182.59289 0 138266.693 0 0 0 0 0 0 0 0 0 52764.17778 0 0 0 348653.0206 40566.18705 0 0 0 171382.3381 0 0 0 0 1523916.365 0 0 0 43400.14397 0 44880.71159 0 39472.45348 238797.4466 47322.53536 0 385380.8833 338719.1573 857120.6039 1047445.604 534033.5174 527463.4729 0 202483.875 21553.38101 0 117251.6689 0 409174.0694 422372.9402 0 0 0 0 308647.5691 90106.43059 42815.71339 0 0 0 122903.5017 0 395160.3618 21686.0341 0 53943.0337 0 24006.44986 43129.89178 1253509.243 299121.7703 29978.31671 42335.54971 69520.20109 25912.91587 63381.89852 41379.95192 170732.0383 22697.93627 24210.4969 28486.02565 600340.2478 489566.577 1341584.144 391947.6344 C16281 Thiobenzamide M+2Na-H Unique NA 182.0015 69.7 4 182.0016_192.6 0 0 0 0 1153920.579 1162715.471 0 0 227653.5716 491645.3358 436627.6997 655729.4536 475041.1306 450723.169 0 0 0 0 0 758678.4695 428441.9095 841669.0231 334097.8223 415496.9148 1349927.404 1186298.071 339991.6326 0 541608.5882 0 0 591896.2273 541147.7085 409776.8543 538001.4682 290568.4881 645045.3915 248875.4285 514409.0932 492383.3414 1237704.563 482304.4714 0 292846.3242 1109233.41 1176041.197 386994.1236 0 130688.4032 380137.5402 561448.5823 1163656.376 329849.827 421895.3066 0 0 1491551.575 0 0 0 0 197828.3941 768216.4411 558422.4296 613972.3711 193681.8686 126987.6356 517149.3515 0 484374.2378 0 515508.6287 142143.0229 376044.0827 0 574955.6051 0 0 0 0 0 0 0 0 553205.0615 0 0 1134021.476 0 450558.4243 336722.7769 0 793360.5099 588840.1895 439896.1322 441952.6255 289268.0487 172052.621 263176.4244 455562.4271 369251.3716 179782.4879 708669.9757 2032264.286 859631.7577 0 632605.607 874333.9942 418932.0977 0 0 0 754540.3178 0 0 0 2110607.073 566142.49 536534.3656 477542.241 370590.9997 247617.0198 451576.1378 0 720268.9515 931071.4059 161393.2436 374196.924 669255.8706 0 426484.443 0 768993.9163 0 1107882.38 163719.881 373928.3519 677859.8765 902556.4266 870692.5117 1141732.705 1033908.941 0 0 0 0 0 0 0 123904.7162 1113339.477 0 284146.3344 137304.6884 834513.6139 819916.3231 0 788762.1829 0 193518.1739 1311207.174 1536575.713 1345932.822 907619.3456 561218.5342 992776.646 360377.1359 0 0 881881.5387 530587.7949 819548.8349 0 744697.1082 1368281.445 1805940.032 1478632.988 283535.7473 1400661.871 1159302.199 1423613.697 770253.1589 527998.9057 559596.0765 466527.5557 543100.0019 828270.2902 0 0 205788.418 327411.6821 C16281 Thiobenzamide M+2Na-H Unique NA 182.0016 192.6 4 182.0117_69.5 0 394369.3903 1076091.771 1136995.71 414337.0488 429925.5986 156697.7135 261365.2535 162867.5618 486347.2191 318893.0099 585031.417 448338.9456 110499.4354 840890.6701 40895.05436 788097.3657 426096.1923 77251.13573 588345.898 667732.0366 505493.6896 385990.6359 808681.7566 1156911.203 716851.1695 460257.6711 584344.5695 847466.3446 847862.0742 652973.7897 474717.0873 642614.424 645429.6855 191388.982 737245.9692 703982.5246 609706.6033 656872.4697 599305.1685 614805.3733 882343.2778 92742.22557 905410.3041 514609.7743 1015954.05 339678.4909 818935.3888 275924.7942 627749.0169 907136.8107 446464.9803 271618.6013 435069.2852 586413.6801 80457.78072 248908.8153 358180.7499 574502.1665 638245.7235 667360.9285 373129.4141 0 1044310.467 426435.0329 361720.9579 403450.5466 701830.4379 473938.3644 1953662.689 506564.8969 1832161.556 570374.9462 446549.2709 755271.7278 671527.1039 465836.05 629513.7478 860932.9323 627206.6686 697312.3239 631251.9489 419547.7131 871689.2273 356934.86 927081.9636 506048.7425 518811.2225 473035.0102 647008.5946 473516.5752 622724.1514 792973.1629 750528.2789 0 0 60019.47699 1182540.458 0 0 267090.271 229102.4178 711353.6562 616832.8623 553285.657 394671.8474 449942.3128 486192.9926 424958.3243 1523340.901 618238.9476 413530.2449 520386.9552 196982.2578 754848.0995 415383.0913 310464.6545 802695.1735 392618.8243 796138.0598 738574.9134 543390.4183 346812.7675 743085.007 456395.5286 689357.3103 831496.1409 286218.5722 1139782.535 593452.1343 466639.4025 331806.6743 745581.3279 568888.817 913202.3952 841664.7466 405976.8655 851094.9843 671314.1652 777185.6923 898496.9134 1122892.426 0 0 0 757076.7247 0 0 349413.8808 511161.0947 330950.964 300956.696 429052.6955 609067.6566 441929.403 771750.3387 571049.3219 120256.8787 587819.8073 450042.562 680370.5818 666352.6608 0 234415.3965 0 355944.852 1029679.315 585983.4824 568926.4918 586694.9381 794441.9303 291854.5495 516125.261 866785.7601 397495.1478 1974805.291 840929.1519 568252.2113 369942.583 518025.3605 392947.5998 518918.5259 580778.639 468599.0577 900471.9064 657276.4728 647822.4442 126155.8721 0 0 0 C11473 Thiocyclam;Evisect M+H Unique NA 182.0117 69.5 3 182.0125_164.2 539364.7239 1415033.995 1525985.949 2194724.314 935050.8491 1235839.213 0 1231448.192 912313.0206 1088054.391 1352933.186 1105648.417 1125164.32 1393605.476 1281989.246 716835.0847 1021230.303 529676.4589 920262.3138 1241887.434 626362.8566 1651207.79 1367372.628 779548.9413 1105256.755 1570930.09 1299696.911 1234338.702 1462978.196 1658502.309 1321790.908 1190441.239 1534627.777 1577345.082 1318956.315 1951727.75 1261141.066 1663082.006 1065915.901 1199239.635 1007825.754 1489919.812 1166876.915 1576769.313 1488963.564 1441741.84 3399628.284 2845515.95 1677995.243 235612.533 2374290.784 2318667.098 1225209.396 953776.9318 1533446.891 971713.5581 1601560.074 1251614.397 1443949.707 1532306.329 1829812.677 1250284.625 1475014.414 1219025.815 1476762.568 989874.4637 1178035.734 1437306.557 1411272.433 1274074.531 498669.5966 1411556.452 1111358.754 1047845.741 669849.67 1615461.306 930302.2405 1032524.618 1366235.744 1460467.665 1327902.352 983153.8358 1802144.372 1402282.303 1466831.486 1542794.44 1736479.911 836093.1545 1109387.136 1361730.586 1448752.544 1460437.082 1532177.063 1416459.602 2442347.693 1998591.332 757064.5075 435471.6353 1391219.09 2181614.789 733667.0231 829518.0014 1737806.712 712805.7979 1084895.441 1367446.037 1414220.454 1047622.248 1116881.449 1129944.17 1415469.346 1112108.998 1589306.6 1855368.327 1173119.765 1015923.956 1498425.764 1508200.759 1027035.41 1735185.883 1014469.785 1141308.889 1146319.225 1528343.819 2476583.562 1370681.059 1120736.201 1515865.966 1411171.433 2518133.752 1517065.231 735352.5156 1911119.39 1762686.952 1589612.979 1525267.934 1047433.991 1431672.96 1381205.39 1428965.591 1085750.594 1318554.861 2537650.93 1848398.316 1455759.979 1020008.459 2706930.224 2117724.766 0 907779.3944 1599144.168 1374123.887 1206585.059 1312405.441 980148.4931 1343032.953 1696378.819 978285.2413 1647475.06 1439756.732 1605225.28 1165133.925 1609337.521 996764.3062 1534877.67 1341820.251 1385766.054 555403.6134 676682.2113 1402576.267 1683116.4 650954.1057 1309081.13 1177332.503 1581856.375 1645720.488 1478914.103 743626.1054 1877310.75 1649908.117 1429978.582 1680512.669 934439.7 1364546.26 1131144.599 1340160.584 1415294.52 2905650.298 2796413.381 781225.0271 720262.1751 C11473 Thiocyclam;Evisect M+H Unique NA 182.0125 164.2 3 182.0168_228.4 0 0 0 0 356080.5176 341969.6186 180313.4372 550774.6838 334354.1863 179403.089 328666.7665 1671651.721 782646.6959 575738.2174 154566.2619 190305.5371 277887.8566 0 158076.1006 159157.4526 686283.8454 199948.9431 254504.3104 397763.3002 292045.7273 251961.4868 109527.5941 700070.1215 209029.3574 340640.3698 295618.4179 223880.4367 205146.9211 254797.1731 0 900968.8976 1113146.898 248361.0479 172256.8721 151442.3934 96992.16919 459886.6267 0 110379.6038 71007.12654 100293.3934 0 0 0 0 0 0 119927.0735 191330.4089 237983.868 654834.0364 267967.8745 174883.9159 0 371626.8294 0 277919.0582 289370.9841 982303.1384 396903.9476 0 1538453.615 366313.4096 322232.9658 305913.7089 0 234331.2943 72153.39469 0 429479.4364 188770.4391 188632.5294 0 0 259514.0443 0 326933.9243 247256.0075 331327.3814 0 0 220414.4445 143171.4639 0 224879.0589 0 306745.9109 337129.2455 0 0 0 0 0 0 0 0 0 244323.5965 145226.9756 272842.0226 0 1471436.076 0 282882.166 520660.1972 0 0 278460.2576 0 0 0 278600.2362 199853.0725 273943.7491 0 0 0 806109.413 204522.33 334845.1991 917524.641 208770.412 258835.366 367718.21 0 257883.7847 279245.5757 0 0 278464.1012 0 213571.589 0 0 218401.4065 0 0 0 0 0 0 0 0 0 0 0 0 173485.5075 0 227501.6727 216416.2181 0 1035331.485 0 203758.7504 280492.9025 337243.8482 0 0 0 235109.4508 0 167067.5168 0 0 272614.0144 0 0 234004.0627 164482.7121 1527651.176 206205.7232 161654.728 500391.6602 307218.3385 264862.6361 304348.1548 0 246238.9266 366114.484 91515.25871 183485.3077 0 0 0 0 - - - - - 182.0168 228.4 4 182.0225_189.3 336197.4909 0 212634.7531 340112.8553 8043178.993 7908466.239 515138.224 1629237.505 2387921.883 3378794.857 3832796.913 2286083.752 2013635.319 3296117.158 1060355.987 3277267.738 1968229.13 827892.2115 1764254.564 1448042.905 2822081.293 4268381.295 3198627.02 1728003.112 5918927.69 5994938.219 993354.2205 2018581.331 2259326.644 1747438.901 1707553.62 1734390.864 1855085.829 1311909.591 1966071.637 1928105.735 1546238.204 1696747.27 863120.9599 1837442.331 1152603.752 2327761.855 2280475.295 2261952.596 4964373.949 4729117.772 32735.38938 264595.3212 85890.58311 3090945.149 7623091.947 7394524.239 2192423.572 2309538.93 2403814.487 549590.5169 1741074.511 1175822.638 1761518.061 1854084.031 787146.128 1604408.893 5302628.38 1093569.972 2585591.677 865752.5652 871180.6613 2229354.896 356099.5916 790901.5628 924881.8087 1535512.376 1175086.479 1141663.108 1557328.468 2612756.513 1103182.471 462364.6496 732212.2866 870768.9777 824372.8582 888821.7773 2465825.516 1608179.256 1331201.792 1063944.462 1044677.039 985125.8978 1362647.667 3176777.263 901814.9535 1668369.134 5649786.123 5471395.11 4036672.856 3917770.131 1864594.535 1759317.235 525358.1122 570305.2724 922492.1813 873835.7239 2312762.044 179486.702 1065532.644 1819783.81 1208579.242 1390218.237 2598807.387 2462805.14 2127489.828 1387683.203 4136134.993 2800362.228 573620.6945 1173447.057 679689.6611 2860178.479 2242960.262 2288054.665 591288.6304 635486.0782 2690771.699 1394798.722 2940726.549 3316782.779 1608470.437 2993851.832 4252009.118 3040729.103 4221023.051 1184820.353 1591759.581 844514.7296 4969939.111 1565603.085 1300687.116 2333725.77 3775276.697 3658527.703 5831439.641 4436239.59 0 0 1920518.898 1880784.442 0 0 0 161889.1096 2319616.62 0 200031.1733 417476.822 2788152.052 2938244.869 1884873.469 2381680.743 915232.5304 1431729.196 3694571.728 3447733.632 2383902.932 2839802.919 1690052.102 2955391.756 1718043.168 307616.127 52585.96378 2727070.897 3214399.836 2831068.317 860835.9586 2169611.89 3840044.995 5192772.212 3882448.756 1874234.992 2978228.246 3898204.273 3747496.85 2530256.066 2098173.535 3365052.205 2853627.534 3782049.879 3119715.588 0 0 2076030.728 0 C01102;C05702;C12147;C12215 O-Phospho-L-homoserine;O-Phosphorylhomoserine;L-Threonine O-3-phosphate;L-Threonine phosphate;O-Phospho-L-threonine;Iminoerythrose 4-phosphate;Imino-D-erythrose 4-phosphate M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O Multiple InChIKey=FXDNYOANAXWZHG-VKHMYHEASA-N;NA;InChIKey=USRGIUJOYOXOQJ-GBXIJSLDSA-N;InChIKey=PXPUXFCEGUOIKX-PWECYVOMNA-N 182.0225 189.3 4;4;4;4 182.0331_113.5 0 0 27192590.93 26732462.97 93141765.77 103151008.8 0 91857653.76 145359556.8 221650030.2 140282169.5 166446896.8 178373463.8 153949178 103550070.7 235065382.5 176853906 72820804.54 145283172.5 91499642.63 153821889.1 255360501.1 50639133.37 92241052.79 197797603.1 172562247.4 106764099 136448226.9 200310503 166970870.2 163149937.4 119928387.5 194671688.1 137028257.3 181624033.9 161397205.8 164094606.6 156461382.2 91342378.37 107562418.7 111662067.8 188618916.8 282771105.2 194246460.6 198430913.5 243251470.2 43016201.79 39720168.83 49616200.87 28122351.62 23770485.65 23210923.08 57603103.57 58254041.49 133391145.8 80704628.74 93910094.09 101887254 108943106.4 107404263.5 64762572.8 93508022.2 161755732.9 230781518.3 144382126.9 97452026.83 100827541.8 141489548.7 137712958.8 127890355.3 98013225.04 164141123.1 59433842.44 62801156.34 125089657.3 212710931 137729281.2 88214864.23 153605484.3 175764275.2 112085235.1 134344107.8 209182204.8 271589345.9 163077944.2 301074736.8 202230542.3 177871135.8 123797787.6 263522958.1 120451680 192625190.8 211514232 201697502.6 29700069.57 29509672.75 35680635.3 13192693.65 17481099.7 18611869.55 37575719.22 36355543.88 198766217.3 84468334.86 177300923 109993858.5 123009611.7 160771261.9 166629192.4 137456712.2 159118132.6 89243702.95 232666958.5 176176471.9 106471034.7 133745879.5 128573684.6 143281373.5 168035161.8 127012243.6 35592026.2 31338301.33 141604308.7 125558480.8 216495791.9 213335751.2 122315445.3 184859236.2 309039343.9 255756462.4 264518776.5 150637850.9 247885086.3 120595697.1 239522712.7 118248810.6 129678404.5 134266701 168053300.4 151288478.5 128461119.9 134628265.1 19518841.85 19811911.14 19025204.61 30625239.06 29190909.77 32192270.05 39282629.59 42848078 181053614 60536449.89 75085761.75 74973061.19 158901897 196282725.1 131085416.2 186317995.9 115947940.8 174187350.2 225132801.6 257886289.4 192216324.3 169228587.9 147398583.9 176466958.2 148270208.1 42698392.44 39674688.05 237615867 252511717.7 140755245.3 61169166.93 183332602.1 216805854.3 249652089.4 181160793.3 112801671.7 187742938.3 164558447.1 178948031.6 164449521.1 122298536.6 102946722.5 192488906.8 139512001.8 135807191.8 40812424.94 41132117.7 34733875.7 35641075.29 C13833 NS 1619 M+2H Unique NA 182.0331 113.5 4 182.0403_46.5 2234313.236 3205147.811 0 0 0 0 0 0 651546.9189 0 1873039.572 6535178.415 0 0 0 0 1320708.831 2069570.131 0 0 1185086.965 0 0 0 0 0 1484444.943 888870.2239 414145.984 8638855.837 0 0 525014.0977 1661562.266 0 0 0 0 0 0 0 0 2581941.723 0 0 0 0 0 0 0 0 0 0 0 0 0 1954646.842 0 0 0 0 0 3823541.867 0 0 0 325279.4709 0 1292055.734 0 0 0 0 0 0 470739.0975 0 0 0 0 0 0 0 0 0 0 0 2410218.158 0 0 0 5122637.521 0 0 0 0 0 0 0 0 0 0 0 2982030.755 0 0 2346123.854 0 0 1290710.223 0 0 0 0 2036402.141 621756.4317 0 0 3787818.583 0 0 0 0 0 0 3188688.879 0 1804937.751 5056080.037 533895.1708 1381919.11 1724565.428 1142252.382 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 703285.93 0 0 0 0 0 0 2481744.788 0 2613531.533 0 0 0 773773.6228 0 0 0 0 1134662.23 0 557539.0139 3051338.351 1104643.104 0 0 1815670.504 0 0 2909990.13 0 0 1987202.626 0 0 0 0 0 0 0 C04078;C07840 Methylmethionine sulfonium salt;Methylmethionine sulfonium chloride;Vitamin U;Fosphenytoin M+H-H2O;M+2H Multiple NA;InChIKey=XWLUWCNOOVRFPX-UHFFFAOYSA-N 182.0403 46.5 4;4 182.0561_285.8 0 0 0 0 292372.5764 284484.8116 566739.6523 1253942.275 1717238.156 3043790.947 1923454.795 4315531.187 2695206.496 1392424.272 1999438.195 723964.4187 2197684.282 1051214.779 1040011.839 550415.8689 982149.4969 2054832.579 667024.1498 597013.9404 508036.6228 300195.5116 1208328.542 1224480.224 1014342.556 1673365.729 1218397.662 1137106.158 1870693.474 729047.2511 938235.5601 1286791.794 2772016.591 1412327.446 1149575.841 438454.8022 905973.9396 2838577.303 2392277.521 728813.3512 575929.1409 498512.9583 0 0 0 0 0 0 0 0 962429.1553 1401395.754 1465129.671 568505.1738 1329527.24 2586630.566 424716.4986 1394350.156 1288884.955 1958895.53 1632124.968 931819.2952 193185.2749 1288352.394 1264838.318 2090229.673 1190698.257 738485.8363 0 0 2198134.034 1055194.738 851187.1488 1362361.385 1155994.544 1850401.599 658876.4224 1787878.005 956744.9264 1497140.855 1657905.719 3672125.823 2230572.047 1037387.305 1021022.124 3099958.436 616335.3337 1789712.004 202959.9462 248860.8498 0 0 0 0 0 0 0 0 790977.9981 821715.5474 2531355.75 1221054.556 1390842.57 530208.9537 579078.67 1213381.427 2310624.804 359140.9835 1912919.414 2256992.641 1703807.234 1013463.616 2734593.267 1586074.781 2041886.398 2070494.13 0 0 1531672.496 775304.9342 1376603.156 1160711.091 551676.9403 1322036.435 3339998.671 2502210.09 2290402.482 2084904.59 942905.2881 527068.9699 1948904.454 1091742.586 1508664.265 1243082.782 857835.6901 836272.2644 150822.4764 413533.7661 0 0 0 0 0 0 0 0 1494892.415 650911.5744 649081.3662 422128.7449 1027368.381 2450607.086 639075.7239 2529596.83 1579617.062 1084318.485 1387076.514 967892.6656 932559.0597 981077.3492 953121.6755 1903463.703 852008.7237 0 68531.57857 1318749.625 1530665.044 1269765.086 770934.6607 2499081.89 3570976.967 1870803.562 2035707.967 1083617.032 1196611.589 2600592.269 2451180.728 1790343.602 2506721.874 841496.3709 1766237.038 266104.6317 297397.4102 0 0 0 0 C04650;C05042 L-2-Amino-4-(hydroxymethylphosphinyl)butanoate;Glufosinate;Phosphinothricin;2-Amino-4-(hydroxymethylphosphinyl)butanoic acid M+H;M+H Multiple NA;NA 182.0561 285.8 3;3 182.0565_86.1 12063189.34 101332873.5 96775314.18 98535790.47 2665557.683 2148262.583 3220386.392 9553417.345 11468760.09 24195706.11 16845832.56 29196087.88 25354416.05 13723783.34 12262760.79 13807453.73 18773001.32 5222269.326 6783508.257 3467740.05 6538120.286 14824634.2 17553172.19 12564834.1 2073764.287 1178075.289 6281257.109 9327079.635 12938535.24 7947641.571 12435445.32 7468804.492 14657153.14 8658612.171 5008529.723 27599963.69 19277904.38 9872449.004 4452464.375 7950996.442 9313422.636 16796599.84 13700157.18 8092381.183 1254254.701 1247289.157 67674797.81 69735024.9 106213199.2 126970884 96408524.18 99888805 5486079.512 4445571.412 15264009.43 11374098.5 12108768.92 13356067.13 12276243.28 17369267.02 7600410.907 11619222.48 9823404.704 10458538.51 10039454.39 8736000.86 5013909.5 16598464.3 8024393.077 13434914.23 9474948.234 12499024.14 4129602.129 4064433.317 13342862.99 8614632.366 12365897.49 9919952.299 9633973.694 15254638.25 11766518.2 8663949.061 12314429.84 13825615.86 10610699.35 27337261.52 9528167.565 14394410.76 8428386.891 17462440.53 11020975.51 12473863.58 5385785.595 5293343.392 42277761.45 36382093.5 102066524.8 145124644.8 44604798.36 35143089.78 0 0 9056272.242 12886702.67 24126084.98 7130124.914 15951641.8 8221796.595 9591355.638 19034534.94 26795354.98 2631116.43 21131683.71 18532249.8 17616448.94 5017659.677 19268070.04 12263816.09 17741575.14 30290479.69 0 0 8336920.658 10707221.55 11259380.49 13076484.76 11454210.28 16499072.6 37052646.86 27961042.89 30577128.67 22228483.78 12787900.57 6407912.228 21718941.46 9304326.054 12436119.67 15881042.86 7870263.794 4503919.222 1065461.728 657189.7283 34040205.98 22600581.4 123504411.5 122038192.4 52737763.42 34730450.34 0 0 12107284.78 1924929.382 3908658.048 2298431.041 10077349.26 29623873.56 4623912.748 25417942.71 12213163.25 10530504.13 16920425.11 12638351.58 11528797.42 13820051.79 16113131.91 22265845.94 10515175.26 0 0 13555688.31 21358695.64 14139882.47 8332828.445 26169585.79 33378535.39 35625289.46 25006456.52 11642415.73 16416146.64 28346141.33 18695835.82 14647902.85 16601677.54 8749020.732 20663892.03 0 0 31385377.45 26573737.93 127784764.8 10203696.98 C04650;C05042 L-2-Amino-4-(hydroxymethylphosphinyl)butanoate;Glufosinate;Phosphinothricin;2-Amino-4-(hydroxymethylphosphinyl)butanoic acid M+H;M+H Multiple NA;NA 182.0565 86.1 3;3 182.0685_40.8 1297060.997 1994454.071 960151.161 0 1419354.258 1127678.357 1327448.651 4618002.263 11617465.66 0 991891.1935 1440129.099 1128620.046 448228.0407 0 1532251.16 2861228.486 795490.867 0 970544.6877 1182206.142 2368614.794 844610.4373 0 1361315.928 1474514.513 1925710.527 1674656.909 0 0 882392.8431 601376.6825 4301204.525 5274429.534 0 3130719.613 4493584.745 0 1148151.774 501724.0994 0 0 0 1341719.498 1184746.935 1282566.94 896560.2709 909180.3044 1923111.528 2316692.49 1988377.441 1274517.616 2226085.561 2506002.605 0 3376824.432 664366.0459 4268549.377 0 4302718.252 0 0 927342.8081 3675221.197 3345711.788 0 1207461.754 0 4993462.136 3535817.489 462624.6324 1863490.059 3246718.891 2764978.778 523540.3479 8203919.703 627076.063 0 404745.0129 802793.7956 0 3548009.693 0 1293223.569 772090.5501 0 0 903636.8176 0 588968.6804 1562610.893 2541843.472 1892513.762 1382566.507 2345200.53 897166.4122 2090309.397 1547058.55 938403.2441 1315791.367 1943048.897 1684352.998 701732.9916 4145756.03 2811273.006 683413.7891 1000943.615 0 0 12958749.17 3169442.169 0 0 1831125.975 1561025.607 906485.2457 0 707725.0369 0 0 2230037.365 1270942.903 1329394.538 2616410.086 1900708.711 3529776.241 2963172.82 3641919.728 1706565.717 1776515.658 1269773.4 1332875.892 1554009.793 1132180.542 1722844.022 2167588.721 5698336.349 726580.8652 0 528473.599 889881.2244 1200394.935 650732.8678 758808.7398 1508334.591 3193611.778 812776.1506 1585987.187 1276646.344 1463266.093 1153444.61 0 1386839.167 0 3612890.861 0 0 6743987.785 4066928.343 307604.3656 0 0 0 0 0 5831246.518 0 1073951.525 2288571.751 0 5990654.741 1928822.963 564705.2769 538676.4672 0 0 0 1487054.546 0 2315353.899 1093835.878 0 1154117.97 2581135.256 809290.2508 1412842.345 911734.2311 952355.9099 911750.034 1866128.801 1460206.102 C02009;C03212;C04446;C09768;C09773 Benzimidazole;24-Dihydroxypteridine;Lumazine;Pteridine-24-dione;24(3H8H)-Pteridinedione;3-(34-Dihydroxypyridin-1-yl)-L-alanine;Antirrhinoside;Catalpol M+ACN+Na;M+NH4;M+H-H2O;M+2H;M+2H Multiple NA;NA;NA;NA;NA 182.0685 40.8 4;4;4;4;4 182.0754_31.7 7357934.626 13895442.32 5863926.743 5817649.015 6666758.364 6696370.218 3685435.649 14948342.76 2689278.686 568595.8242 5058895.708 861235.9775 3630082.745 971924.0848 0 9860533.325 4708549.627 0 1558441.506 6181340.697 0 19069547.08 2604958.662 1681692.623 6592062.245 6324256.795 0 538921.1173 0 0 0 0 10444225.05 6886406.488 0 0 10798413.43 0 552584.5842 1331128.43 365246.6555 3622867.966 1825632.975 1127048.423 5711659.455 6478129.768 6258405.14 5707345.528 14248001.01 14502867.01 6595513.819 6676810.791 7213161.626 6447235.291 137549.1149 11006146.41 2882991.452 610577.1948 142799.4274 7489034.875 168997.5625 156634.3888 109770.7773 123295.509 7592130.609 819016.5118 0 41972.21254 0 1629221.275 1222954.02 6364489.15 6054996.819 6260913.349 63746.01462 9051927.682 859714.1357 1506523.152 1050431.552 1630842.425 2145437.201 21538174.21 909274.075 1510005.682 1965173.028 1354165.23 0 320446.0496 0 3080304.225 4114128.31 11954060.82 7340947.828 6998431.917 5248260.936 5881849.211 12023271.51 8668446.14 4784056.692 5146664.683 5038183.064 4925735.998 3701271.415 1439967.904 8775302.838 615271.563 2865951.775 680827.4228 933942.982 0 0 1413041.289 2260989.202 11594776.65 3440657.847 1621703.824 1707600.807 1844607.707 3329798.562 2900416.741 5177537.853 5173487.238 8122647.645 19421852.9 0 2139685.599 1129689.079 2786392.782 2902676.261 642558.382 1273800.164 2040193.393 2340589.178 630794.5974 1578752.29 672801.1156 25087975.6 2738472.194 683146.6568 2266065.358 6000851.971 5773397.67 4380613.086 4678737.825 8139818.974 9127149.671 6069953.951 7970985.62 4553081.235 4638423.683 746994.2414 131270.7358 117372.8181 400134.9322 595750.1963 1313361.703 114788.486 7013647.78 22061128.3 89407.19134 0 127656.0354 0 0 0 11539341.81 4313448.903 4492086.071 4590884.875 3475131.516 366537.7473 100071.2685 2185719.571 3093701.367 182492.5768 5758297.821 950066.4509 6405640.676 1350680.077 12942785.22 1790139.678 1781428.462 3793265.387 1816198.404 228039.3279 4827151.557 5370513.069 5438778.911 5590341.033 11079471.17 11600006.06 C09138;C09583;C11764;C11870;C19317 Nagilactone C;Vernolide;Sarin;Gibberellin A8-catabolite;Allyl isothiocyanate;Mustard oil M+2H;M+2H;M+ACN+H;M+2H;M+2ACN+H Multiple NA;NA;NA;NA;InChIKey=ZOJBYZNEUISWFT-UHFFFAOYSA-N 182.0754 31.7 4;4;4;4;4 182.0805_56.2 117278892.2 123755938.8 96558242.21 89855547.28 20797804.06 6396314.783 12329799.59 4483336.705 126182862 44405666.61 19785504.02 74348474.1 189419723.6 15632172.46 35165923.78 68616449.2 37639096.81 25685814.83 15080828.38 22267482.35 8688272.388 12936976.01 13312844.35 8909953.152 14678939.42 12147804.81 55176564.87 4324540.561 82432916.99 31214000.34 13672787.58 16958127.44 39767516.29 10475315.91 13615940.55 37991611.97 56058256.33 31926193.15 55545303.04 34498995.47 49558319.39 19651259.7 6873035.094 0 8321306.713 9541037.127 75235543.95 78876055.63 91414716.25 110674667.2 96163142.82 98705047.54 4778548.844 6226512.756 88958468.08 13684735.95 6440251.129 6121991.878 7153705.602 45334841.02 10754916.09 42410641.8 17025728.84 11931375.99 9168669.908 46109967.69 43579501.89 33949268.45 114399364.7 84580898.09 15544971.75 39113866.76 5009081.687 1778313.928 32961051.41 71063316.34 93873357.51 32349283.97 0 60696357.23 32258940.84 10455852.35 11556260.4 24776710.55 15240841.78 96409503.82 177346545.6 7457905.406 82366115.66 7614221.622 6965416.187 3117664.88 10408928.46 12445927.81 89577314.17 89178603.84 95358906.23 63734770.66 56895632.91 56092528.63 20652043.16 20547279.01 27267352.05 29160759.44 79469983.9 23001023.99 26308877.45 22904769.45 27236796.11 248588547.4 71512176.74 19646418.59 23559724.77 23807170 21053826.96 25127631.85 30225381.64 21972920.73 29385243.91 56788332.05 21708019.27 22313340.78 18719969.31 33625776.5 190379382.4 25299972.96 28897369.05 43992512.79 29971238.61 116687845.8 37184982.51 41543563.44 56880525.32 21752991.6 30986152.65 19732374.86 39329522.99 22518941.34 19441757.74 22554952.31 22329026.26 21169369.13 58216779.63 57478000.61 62972097.49 123192742 106327410.1 106300781.1 4849526.471 7428484.39 53487185.84 5376185.435 8530033.969 19827484.78 5304307.394 19437510.11 17433658.93 9222354.835 47122635.53 76352877.47 108835701.5 72451542.38 21164485.04 22609393.14 16072941.39 21188864.83 19793974.2 8734927.277 12792600.69 4811341.135 60185454.67 37973543.54 35363833.44 23296276.74 35829373.05 46822414.91 15216523.41 46454901.66 17000274.05 1914422.608 12235013.76 9642075.956 31086178.51 85560683.15 36049903.82 4937529.565 14571527.02 115431706.6 114192379.4 132116723.6 124893372.1 C00082;C01536;C03290;C04368;C06420;C19579;C19712 L-Tyrosine;(S)-3-(p-Hydroxyphenyl)alanine;(S)-2-Amino-3-(p-hydroxyphenyl)propionic acid;Tyrosine;Tyrosine;3-(p-Hydroxyphenyl)alanine;2-Amino-3-(p-hydroxyphenyl)propionic acid;L-threo-3-Phenylserine;3-Amino-3-(4-hydroxyphenyl)propanoate;beta-Tyrosine;D-Tyrosine;(R)-3-(p-Hydroxyphenyl)alanine;(R)-2-Amino-3-(p-hydroxyphenyl)propionic acid;gamma-Hydroxy-3-pyridinebutanoate;N-Hydroxy-L-phenylalanine;2-(Hydroxyamino)-3-phenylpropanoate M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=OUYCCCASQSFEME-QMMMGPOBSA-N;NA;NA;InChIKey=JYPHNHPXFNEZBR-UHFFFAOYSA-N;NA;InChIKey=STZOZPPVGWNSMC-UHFFFAOYSA-N;NA 182.0805 56.2 3;3;3;3;3;3;3 182.0925_88.9 0 636406.1247 0 0 1639122.133 1643960.763 2201354.187 8707453.249 5428913.2 20064709.83 46024746.16 22319621.27 3419336.192 10851563.71 5979507.35 6925342.121 6274898.366 2832719.789 13890892.51 5727588.563 9029940.305 6084422.132 14968334.82 33633655.89 1560278.59 1477155.788 8746573.392 15500622.27 38527754.97 1053474.547 14190639.41 8764910.699 5756713.331 22569381.1 16760470.51 0 46151471.9 9726776.026 6518003.621 10376739.41 6707152.119 13647625.23 19551394.03 7776426.387 1356764.127 1480563.016 417215.6365 375529.6936 651425.1625 0 0 0 0 0 9387967.094 7159976.221 14283936.02 14823081 4133274.956 24374888.7 16149596.33 31550527.02 21326579.89 15127076.13 33011557.92 17583584.3 4879319.132 41260397.91 0 24619607.8 32429487.69 16209762.22 0 0 13616924.25 17100749.83 38421896.58 6698201.249 3770110.962 8068150.08 2767807.501 9384407.65 10074975.56 15585916.43 18676540.33 3862196.968 4777066.301 12124615.06 12311840.28 4951000.446 3515726.8 11036700.63 0 0 0 0 0 0 0 0 0 0 14522943.7 930385.5843 10745188.97 7197364.242 0 16073716.52 26218902.95 3338051.505 6933521.737 1915760.731 11480781.23 28436300.16 27302255.25 21954085.09 6803966.888 35254816.59 26871823.64 9291300.8 0 0 12037585.92 20522395.58 5460463.232 3414803.406 11301126.98 6003299.451 36230492.96 17382999.4 13332927.36 12044425.4 8194870.984 7675710.248 27735466.45 7792961.724 10189245 15964519.79 4554449.168 36095432.54 0 0 0 0 0 1836357.332 1731962.388 1704137.451 2069438.503 2123641.644 8191203.134 13959795.58 6494392.365 10396902.94 20746693.93 12241923.68 0 2901626.901 4349202.439 8126387.719 18976381.53 15137226.51 2006725.15 15383001.4 66931338.35 15237943.52 20871632.92 2026218.619 2030470.533 10983180.38 9422954.667 7432755.303 16266654.52 23480627.96 27408384.82 6630425.508 16794765.81 19449909.21 5673620.223 9877110.168 10310547.07 5780569.927 8692302.225 2098069.61 3453947.395 2319973.821 2326138.293 1819777.387 1746298.369 0 0 C08201 Acetylcholine chloride M+H Unique NA 182.0925 88.9 2 182.1176_255.5 851373.7966 831193.7285 663074.4285 679460.583 1018138.51 640991.9051 654840.3246 810788.0838 983746.5623 720807.8983 703788.156 550184.6999 649131.2669 580014.6461 533258.0079 703637.3017 1153068.185 708932.4267 543508.7652 560595.6165 147938.0636 873176.6053 417362.1912 867480.8003 712859.4305 383242.909 657763.7952 608449.6841 659054.9384 749412.9645 829794.5906 566932.3406 556378.4649 654688.6244 254804.1964 510535.6932 535679.8529 582666.0152 855372.703 673581.4971 324570.7593 281303.2246 834868.6506 447891.1425 676160.9636 369390.5419 692630.2994 890125.855 490488.1512 722005.9107 1039807.307 755511.4058 657217.0736 528928.53 670671.8266 561002.3885 990332.0645 828983.396 758956.2911 838438.2735 446252.2222 545737.0271 598804.0461 832308.9521 1101886.653 919704.8687 772711.4028 831416.6457 269519.8028 760265.4666 319926.189 424683.0872 427110.0729 644334.85 740658.2155 737250.9141 442540.8038 734208.8038 448027.1258 824194.5701 670819.6569 919720.5287 811555.0763 874382.9691 416020.9185 443245.1903 501777.8602 463005.9094 611190.1611 558419.7424 663749.7964 477132.7892 585659.6742 437011.5734 610338.5707 507838.5907 659991.398 478508.5822 603390.8716 265905.4925 1098085.068 388186.5939 836010.0722 502184.0049 506318.6302 686646.5334 481637.2277 585137.6321 557792.0676 574870.0595 524745.5496 961921.6057 554010.4177 723203.1509 771206.1985 993710.6489 534535.8032 844125.6982 862385.7566 481985.7908 568822.5483 381984.2549 520563.9947 726052.6249 713297.3781 642565.5236 517142.139 514318.3359 1132727.196 879547.5801 411357.4223 779147.7435 736374.9487 390931.3786 442830.7932 611979.4044 475523.5336 536637.21 481313.5332 651463.311 795796.5495 895114.1956 795888.8044 823948.3418 397107.2445 398121.7529 595157.5776 608968.1329 528457.3914 585348.4464 439411.2189 388220.3632 519495.7416 494228.7463 555439.9363 695994.5318 732298.9919 844289.6869 769593.1335 666770.7166 729797.7206 486363.1421 853282.979 785042.2292 752425.8195 681734.5025 414059.9709 642144.1931 521058.7979 880287.2542 825507.8501 1067170.075 724147.4628 475547.5551 434255.8018 468252.6571 380440.9178 442744.7223 384671.463 433133.0699 607125.6327 782614.9172 1118254.567 800159.6521 636017.0125 612022.5736 822842.2673 410523.2702 945577.64 750055.6924 682705.1223 C11256 Calpeptin;N-Cbz-leu-nleu-al M+2H Unique NA 182.1176 255.5 4 182.1177_15.5 4324374.379 963711.0848 1152174.943 927846.0462 1043002.574 516932.8159 335497.6056 427699.803 261157.8514 293804.0304 319110.3184 1495667.544 1285017.563 481975.8274 404275.5145 380412.5156 385898.5612 402345.8694 291324.9145 267379.6187 280018.3762 337309.3744 259501.0855 350223.1767 803683.8897 554695.0139 305458.3193 536478.3229 355507.8115 416020.7631 386184.1251 320424.2839 297666.105 281507.1452 296842.2081 389749.8073 384333.0643 343190.8162 281325.5352 350201.829 318840.2238 557376.4687 473611.8664 397514.7955 599994.8009 567423.1842 322054.1332 549686.0426 1266745.801 924650.5589 1725047.595 2886081.879 977971.3172 1132879.961 384647.1532 469150.8467 455240.3518 417077.4263 289370.9503 327345.6272 297853.8678 292449.7576 432937.2374 395061.021 310428.7675 291180.9931 304923.6459 251875.8225 355303.3397 236766.4547 243300.0561 243361.7853 1075932.485 729092.9869 243513.8126 282964.8886 705566.002 316763.4071 1220150.755 306992.8492 307230.073 337984.9852 2290877.781 237930.6367 190766.9827 209739.2715 246726.2814 185294.5113 257567.152 218297.6925 206931.8687 231706.1914 1362059.536 871417.0378 1232743.51 266020.7353 1726972.424 1197339.404 785451.1429 888574.182 1306100.092 972677.1248 290434.0322 252821.4904 395795.1109 238572.0771 243823.5434 227425.0765 298264.3628 1766359.122 475352.8593 328763.2132 377283.8759 400674.2185 375438.0656 313159.1401 256174.0141 288980.4512 235526.2526 227581.0179 1154590.301 642339.7239 189155.0755 207684.4532 189507.1315 2553138.661 212805.4644 352798.9198 304685.6054 420583.7422 264975.8465 197559.9269 328672.9313 2463664.165 185264.3165 223061.7417 264753.8136 201571.2057 191994.4181 236872.7049 1266962.262 1023215.09 1460473.415 332861.318 1244165.879 673884.3588 1367796.074 1120860.626 798621.671 741996.5547 917797.5485 238140.7632 245009.0407 261951.6743 254170.9107 219502.077 223541.7213 299838.3511 266724.1505 245427.1716 1851758.296 216870.7446 2601084.607 821448.5285 850552.2511 248464.3802 217044.5165 627675.5051 459292.5355 423595.2861 256426.5136 289945.1197 281058.2455 233876.1224 229037.7158 201737.3971 231228.3687 217421.4715 205297.6369 231342.0924 211811.5081 857126.9057 270857.911 307013.9769 304729.4529 835093.4184 692426.2327 1083347.718 905815.8685 825318.8126 3448204.277 C11256 Calpeptin;N-Cbz-leu-nleu-al M+2H Unique NA 182.1177 15.5 4 182.1904_10.9 196853.1887 182508.3047 0 0 172827.7983 176973.8608 172703.8809 168298.4884 161980.0768 228284.8895 147547.37 137909.3956 784594.5544 0 173844.1975 192987.3775 170351.1732 173386.2316 151068.4423 157152.8131 163350.6408 156473.9109 190639.2679 0 0 151571.699 150975.7916 181549.2662 166564.5634 192083.7456 183336.1837 184690.3097 196556.4995 178447.9959 183128.5817 179309.7856 0 170199.4375 153102.3901 195216.1677 168277.5672 0 0 197184.1334 504231.8529 454916.838 101918.7274 172975.6257 167091.9598 169516.814 200737.6153 159004.5705 166788.886 175659.2086 221722.6112 294426.5997 428004.6955 310299.7685 348340.3896 357926.1097 284214.3371 268148.2692 282388.6303 445903.3052 278205.6049 258856.4545 225059.6143 170318.7884 388967.6819 146744.0836 132234.1193 98419.05251 182096.268 125455.3095 97140.14642 0 348432.2825 339839.1576 271926.5102 212584.9638 281838.7918 260297.8819 115360.761 207185.3069 182855.7134 154019.5707 217917.7896 201624.6475 141657.3181 180092.8509 161929.9542 190474.4698 68035.16008 151294.6805 164176.3938 140720.1625 61614.80848 118768.3331 100517.3502 111192.0507 131350.2002 120820.3642 87526.11163 69489.19187 380685.2323 155063.9963 203421.5667 285636.0329 197206.6223 353142.8752 287821.2875 298677.7154 0 321103.2525 328495.2206 269360.7685 217804.539 162881.5039 188620.8157 207592.2406 218628.4556 110242.6711 165309.2772 232977.7986 166363.4249 185980.9195 195216.0293 272065.3364 351169.0968 338994.661 310511.3316 251973.152 254825.1713 236448.0787 163565.7298 174590.9506 176624.2269 178220.3229 342985.5478 132309.9273 254708.7623 359553.1279 335310.3178 239256.1212 254579.419 187505.5741 179618.6664 176171.8794 192212.4971 138008.0646 175536.8706 161216.3526 174541.6549 178696.5039 180963.9721 198814.5648 218573.5953 211908.1208 200406.3217 190385.1117 0 195257.6688 742460.175 711448.9728 193337.5849 184007.9675 198284.7242 174236.7378 187636.152 195290.8426 202473.3352 205827.659 189563.5295 190878.4846 190681.559 168783.756 192130.8565 173755.8345 180872.4499 166466.0563 185117.0565 167245.7596 204537.8783 220422.9789 196639.4422 138608.4879 195124.0323 182274.2218 188742.4177 0 164728.7815 C14686 Dicyclohexylamine;N-Cyclohexylcyclohexanamine M+H Unique NA 182.1904 10.9 3 182.9459_47.7 0 0 0 0 1659090.193 1405721.871 1846077.511 1821387.894 1935974.702 3173077.197 2630349.005 1159383.131 2933491.522 3432092.961 4030793.181 2091894.482 0 1581628.296 2531164.313 1795603.22 2091223.887 4690592.421 1589749.411 3627894.886 2466381.201 2486892.257 2348790.144 4181096.781 3279101.256 1906514.303 5810321.373 3509800.993 3788082.171 8675254.874 3455853.961 4389855.328 3021251.878 3129746.969 2400892.709 4870625.45 5313728.638 6407941.507 4998551.071 7055787.156 3734460.089 3298291.817 0 0 0 0 0 0 1178729.611 1863090.971 5959882.632 4369892.643 1921887.21 2312351.482 2142222.517 3300574.676 1670299.34 6882031.34 4094617.29 6896872.236 5800851.644 4630593.514 2052289.907 3232248.315 2998605.449 5925325.664 3186808.736 9704514.767 527851.7859 377373.261 2428408.677 7025111.538 3034673.877 1120122.488 3076055.021 2597826.396 2301874.326 4173613.812 4565626.979 4206558.685 2178320.6 3825077.61 1948212.577 2475975.676 2554240.532 3316171.059 1219927.961 2588845.63 4034843.878 4312757.115 0 0 0 0 0 0 2379727.083 2187244.263 2474956.909 3240897.693 2162770.664 4164789.173 1596955.715 6291527.666 3989629.73 1020437.592 3654329.498 2148278.777 8587819.937 4637032.892 4400439.512 2181780.409 5747084.202 3442519.336 3248149.25 3929837.844 666566.0478 575910.5078 2787560.314 3527766.565 4592801.498 4377419.475 3030663.995 2910906.209 3514856.46 3763361.065 9031993.38 3582737.473 3323592.917 2876725.954 8532366.872 4201156.566 3416258.626 2889234.262 7171652.477 4732343.669 3098324.019 3231817.367 0 0 0 0 0 0 3084209.974 2768792.605 3042104.902 1796259.324 2233037.731 4335739.679 8110922.294 5832979.107 5952400.958 1942425.434 795277.0535 2322436.508 5784674.919 8056749.657 1772601.205 2379772.76 2693276.769 2339150.878 1742317.85 1347749.589 1268886.068 6129228.943 3151602.7 1973718.513 1774983.221 3075062.961 4747173.718 4185144.254 5875496.626 1946923.87 6571342.707 3435052.238 3664069.618 4289899.794 4242187.818 3951167.378 4846104.863 4918565.196 4700531.725 0 0 0 0 - - - - - 182.9459 47.7 4 182.9474_141.3 0 0 0 0 0 544330.202 250322.067 353766.4641 332351.0574 886079.0805 707468.9339 575321.1187 1394414.434 869469.6013 637357.0034 1075577.071 571629.9576 423374.7833 0 371385.4024 770354.7326 0 766411.5795 630670.6415 610103.844 630203.5617 623393.4403 307169.1903 1000890.144 1147826.088 0 301796.0944 594099.3693 361108.5271 1235314.284 946459.8698 677929.9535 884244.683 801837.3318 335078.0508 942826.8608 0 0 0 915218.6387 747748.5146 0 0 0 0 0 0 0 382219.7309 215126.0397 295041.6617 541534.8773 374825.5406 418656.7578 527258.494 686316.0372 606858.0396 244578.3671 629597.3543 564094.1372 800999.8814 709290.6711 623083.2931 1097335.827 0 716595.3688 749925.6485 1349255.109 947738.112 956049.1556 735832.1723 856302.371 1063239.512 852041.3122 702137.6828 714611.7356 623054.4131 609979.5835 525762.7914 1315728.017 487436.4372 983023.5014 942724.745 1245449.961 638243.9059 1304956.819 1281290.133 0 1240284.171 0 0 0 0 0 0 207488.8466 522103.7566 0 296485.2718 541945.4121 743428.1478 728749.8001 0 803340.9758 707108.8178 459684.1538 504652.0543 0 559776.9132 598689.8194 719330.9963 1719927.338 754193.2302 888315.7197 696472.5651 926546.3948 1051851.171 1253759.337 829604.3871 472284.7587 416880.1113 578020.4633 0 891336.6124 833730.1957 0 599543.7662 758545.6487 778055.0232 752964.974 983204.0008 836490.5128 659976.7161 0 611605.5509 469502.3124 435740.7058 0 0 230739.4277 0 0 0 0 419661.8026 0 488140.4183 774117.4088 735189.6803 0 491696.1883 522011.4375 453882.2167 1595793.28 814051.5057 0 729226.7672 1101862.298 1006399.563 848158.0018 1100401.092 1470740.48 797628.9744 1088793.124 0 455131.4249 578102.859 498635.3232 321550.6122 0 755342.8875 360156.7307 592194.7945 0 394922.701 365746.6319 976871.0425 508698.8679 602414.0734 622010.7494 627481.8702 0 0 0 0 551708.0564 - - - - - 182.9474 141.3 4 182.9475_285.6 0 0 0 0 0 901077.106 773752.8545 1042756.661 689360.1242 636015.157 506221.4194 567353.5577 961313.309 546896.6254 0 341825.2695 865148.2976 835698.8007 0 745178.1818 656602.4891 472128.7635 811677.4361 679082.8708 411897.4521 840021.9461 694843.0939 483644.8792 758762.4149 784291.9373 0 0 467133.4092 475273.033 1081806.826 528028.9485 339307.8973 743602.314 429905.4945 360594.7283 772370.8485 0 0 0 420254.7522 519740.517 0 0 0 0 129434.5071 0 0 797303.2409 304125.5179 0 0 884838.089 855280.9436 752005.8283 889425.75 0 0 0 0 928300.5791 637854.8521 566537.5283 878274.0303 0 702808.2744 565927.4831 520870.1173 542027.9269 704139.3468 961671.3496 870126.7968 717697.9176 804066.9251 790101.3028 1037900.238 598448.1614 721534.2354 852355.3501 665187.575 726086.9708 966387.5439 390993.4115 808065.8153 825178.9945 590292.2409 469047.6491 488724.0468 588641.697 0 0 0 0 0 0 487348.2169 357709.9235 0 718272.5392 788120.1321 0 829308.0134 0 403923.0699 886650.834 609395.5585 317884.8261 651684.5443 0 593200.8028 800236.1827 0 599730.4662 849452.379 774489.4213 731941.8349 667881.5576 660575.0664 798918.5514 984391.3675 713687.9212 890543.3877 360888.8629 864197.9455 716325.4414 0 584812.9099 967608.6035 753176.2223 0 391252.8753 780646.9872 597914.7211 0 0 670085.8193 0 0 0 347521.0626 0 183477.6321 0 0 713514.1294 0 843825.1616 845937.5577 503423.0816 0 0 646587.1381 892242.0174 944221.2373 768802.9398 0 0 935511.2313 623626.8908 347821.146 819822.4433 868020.4507 767476.9073 695803.3001 0 839468.3937 905624.7094 484641.739 1042661.994 0 757723.2537 0 773716.0453 0 472313.6761 742799.2106 522311.8875 0 579308.9306 0 549772.6444 666046.989 283184.8063 53708.81815 0 264031.6568 - - - - - 182.9475 285.6 4 182.9619_201.2 1719897.718 2189268.598 1006869.02 0 1849313.203 2373429.94 4390429.178 3010899.891 3913844.15 2933006.188 1980610.24 1967250.963 2522637.562 3051618.601 2971879.777 2452106.26 2571798.727 3741167.579 3808134.421 3398015.498 2288130.225 1868424.705 2285710.573 3592060.211 1976764.964 1546278.31 1912559.754 550468.2359 1605208.099 2029721.678 2123849.174 2208621.959 2782551.777 4042540.307 3349619.532 982817.695 0 0 0 2184614.511 2806401.664 858758.4727 813209.1013 0 549976.2745 990824.5654 0 0 102154.0992 1323531.937 1305221.025 0 0 3262945.09 0 305309.4206 0 1892752.146 0 0 0 0 0 631914.7961 0 0 4683908.662 1997764.047 3933656.286 1496943.148 0 1832475.972 1705047.648 1272402.754 2130901.205 0 0 2220155.678 1667756.249 0 743929.5422 0 0 0 1341730.682 0 1340762.91 1058363.037 455198.6231 1581245.053 1685866.083 3892961.609 2518898.429 1725949.831 0 0 2022420.197 1669721.081 0 1293299.234 0 1556032.695 3719503.63 339177.2424 616176.4227 0 0 0 2217158.919 573879.885 440968.3201 458012.8437 929490.3723 1797676.489 0 0 0 0 1421052.422 577466.081 1090139.75 0 1965556.86 0 954754.1066 3361332.557 1520640.66 1280200.513 0 4921594.046 1721020.967 0 2040896.742 0 2458754.715 0 1906041.67 1778492.563 0 1822361.096 403489.902 1725582.358 1153330.619 0 0 2029759.24 2466927.664 0 3403372.881 1245408.516 1292585.818 3507712.993 1667795.329 2718317.314 0 3928739.23 1383756.846 290854.3776 1925769.283 1184238.345 0 2051216.448 1481970.073 1081517.672 1183099.923 1811789.289 1674492.855 2726457.176 0 884535.8312 0 1075647.265 2651211.902 870695.2774 1607216.537 1852341.528 1759542.003 1287385.689 1237877.195 2128569.567 0 872899.421 1857059.21 1060390.596 2278769.311 1594903.414 2560295.208 0 1093856.776 3380635.901 2536006.007 - - - - - 182.9619 201.2 4 182.962_12.2 709692.1617 308012.5865 213521.7624 202733.8133 307446.635 267020.4872 328661.0367 246291.7602 312190.2419 326902.7237 376545.1511 292584.136 196625.5005 387535.5483 177513.5987 201080.3618 306357.6299 299763.8933 248089.9608 399899.9333 389020.1676 444242.8369 283780.7802 206692.7144 318431.0114 234191.2852 298565.511 165447.2414 292775.0443 309543.1141 314005.2505 248063.6199 228588.4655 175376.9812 291399.5513 275602.0783 268473.7483 153185.7111 184090.5273 274644.5265 465735.9497 175557.604 175240.7615 327286.798 203604.3149 234488.5603 149283.2546 171103.4953 127091.4827 241814.9808 260367.096 300042.8063 326862.3841 236883.3963 346712.1513 274791.5626 212567.3744 306282.9411 274975.8191 289282.1791 235853.6384 349521.872 311423.1131 823514.1077 317903.5163 314771.917 339233.4178 260408.6614 241064.7758 347907.9174 335932.0086 234091.9238 192493.0526 224263.7305 259912.4109 303001.8077 300365.4452 165831.1193 262857.9796 265680.3727 246947.8028 251967.3337 322448.3397 299703.1864 209180.8068 313267.1982 246066.5653 197776.4225 240523.1581 244597.8361 201478.5325 341019.4634 187070.54 200494.1418 158394.7115 163408.92 201281.8571 319601.4903 153716.8857 266285.1727 475169.5274 169183.3056 342692.5247 244143.168 209980.794 241416.8152 224767.312 457413.8345 493182.8816 228795.4611 328128.5937 185142.1148 265055.5484 227364.1596 133704.9706 371657.1564 257950.978 251183.6604 253883.033 326548.2264 273002.5768 352994.2531 174476.1533 391756.7573 328615.5869 470854.7133 152854.1926 158604.3553 323035.3997 152913.5492 235274.0901 140092.5413 263506.2084 271238.7439 502575.376 273554.9971 96122.17723 180014.5211 432662.8411 332275.4559 174575.3056 143488.0039 124574.1844 167805.2901 103003.8235 113592.255 166180.1454 243625.38 189936.7222 218316.948 262248.3517 299786.5092 100000.7553 219951.0771 112697.8814 446396.3983 142529.2479 291203.0761 316079.5703 152234.7263 467437.9378 330796.6615 201499.7457 225549.955 443945.2047 374655.0117 146065.6053 285032.5366 173007.4572 270062.9498 339665.9254 458893.5138 410225.6891 491263.3125 467191.1162 181092.9916 359798.1968 463147.6397 121137.3353 267113.1483 309418.934 336397.6672 223900.9316 358780.4124 221517.8267 279944.324 200391.1763 84178.64113 133545.7936 162328.1684 175309.7067 - - - - - 182.962 12.2 4 182.9621_135.4 4760338.616 3388276.982 2649504.162 1935876.995 4014711.978 3126493.677 5023383.418 3248675.752 3327404.451 3278842.35 3036090.008 2507536.919 1821076.223 2657575.586 2560416.65 1622125.683 1678327.849 3455051.486 2674137.946 2703791.599 1874478.863 3055242.543 3031171.383 3211918.136 1322626.994 2215904.745 1939266.476 1588557.755 1820532.312 1262773.085 1797103.479 2146051.759 2536796.64 2376115.626 1539221.793 1339299.483 1515573.511 2042078.587 2886920.521 2944264.631 3592146.955 767667.5626 1308491.5 2036104.989 504747.9682 1395024.784 1593693.945 2076561.739 970574.9212 2842881.602 2439133.486 5166423.308 3254894.412 2212798.991 2497101.959 2968226.393 1767395.225 2975276.307 2310819.605 1775276.216 2892916.304 3557232.258 3132902.834 2630348.267 1644514.344 2514160.406 4891186.161 3329342.845 3089485.333 2823605.135 1928806.839 2422102.268 2201279.105 1856727.647 2008503.122 1505529.247 2409541.022 1697767.794 1505515.842 1399429.088 1743969.236 1472415.595 1797879.924 2543235.122 1840909.952 1535417.238 1870583.262 1588925.583 1542645.809 783290.0595 1848964.364 2032803.753 1410508.721 1406564.037 2074876.618 1439082.446 2615920.029 2483637.922 1740261.905 2189023.964 2358197.391 2046654.042 1922404.422 1943257.899 1404176.388 1935066.73 1777983.138 2685477.827 1404571.269 2395287.999 2259405.408 1280589.43 2892535.455 1185600.353 1711400.77 1443759.552 1742279.837 1046112.993 1280566.796 2000493.706 1720210.725 2608504.587 1588900.257 1965229.858 3469741.439 3819690.97 1282090.256 1626394.452 8632109.19 3629148.004 2613089.594 1587925.242 1697133.517 1571751.836 3085763.195 1768823.919 1520901.331 1328967.227 1126464.312 3412678.001 1242573.254 1625571.957 1800113.885 2177151.765 2214772.364 1855344.086 1946525.451 2144431.522 2470094.65 2106484.276 1401170.594 1698315.907 1716526.429 1927245.328 1761579.511 1858628.466 1467099.631 1395168.298 1719886.735 2286006.281 2747397.573 3408447.165 3785576.788 1415488.633 2352648.036 2316002.016 1538434.407 2519071.706 1687195.827 2534774.943 2142134.869 1385734.67 1435334.172 2160214.184 4176976.866 7993740.798 1667382.828 1242152.264 4353692.085 1678673.302 2648754.537 1124803.617 1408614.071 1863593.35 1790685.836 1157982.615 1307730.364 1268203.732 1862942.562 1807393.946 1896586.909 - - - - - 182.9621 135.4 4 182.9852_281.2 135234985.4 115177433.1 42503787.9 12925413.12 116069918.2 0 87064576.5 33215619.79 57110666.32 0 65436978.79 0 52440187.05 14238324.29 0 61667258.09 97555118.26 31060488.85 48258217.61 0 33883333.98 100993631.9 31087091.99 94801214.19 0 62551633.35 110422395.5 0 72818730.09 44738868.63 68838220.61 98392019.67 86805461.74 97322531.56 0 0 0 117543132.5 58790573.96 30430030.2 7997791.064 118903213.6 82600200.76 80529439.18 0 15387443.09 0 0 30709190.44 12319205.69 14981018.03 57411216.96 80504467.7 16161209.86 22575133.81 21513492.5 69196869.82 59220831.87 21570491.39 17878581.57 13111190.67 110727561.8 125568236.8 139576622 23494409.38 31083800.79 17654065.39 30124126.15 22469167.07 151897597.1 19828965.04 19190745.01 16388432.08 16713857.62 8407555.595 18617177.13 90360595 17988815.64 13434629.5 40309308.72 21597803.79 109401423.9 71518746.57 16855538.5 94562087.28 129968548.6 41838924.7 17516768.05 17284994.18 43525344.33 12519119.43 13061527.3 20907971.72 51816650.81 11131556.43 12089788.85 131427698 15686601.07 26130794.48 12253005.32 16964918.54 15916330.77 156631628.5 17745354.5 19682627.26 85824182.16 129415084 162797201.1 64629422.42 20880569.41 23878077.3 19635202.27 82530586.68 12872356.2 16385819.65 21127369.54 12434832.59 18661040.61 53549236.78 24375524.59 19554141.63 13507455.96 11267573.59 57731441.11 39262145.51 106782913.1 14690861.01 112814496.1 53979448.47 21726746.55 16053552.44 12599590.44 96490325.5 25304697.88 107273167.2 17516425.35 48290013.29 70184560.64 20802084.65 69553475.62 40970788.2 28854167.73 41693221.59 15688301.28 13710990.58 26478111.88 18783071.77 10624809.14 30451291.25 18455384.88 73032746.89 35621816.4 24182710.59 109218921.2 155806290.5 23648325.74 112007050 48075106 79967664.7 60465035.9 34377464.03 13096742.35 14300858.86 63296768.64 21543021.9 42741337.82 22432050.03 17871303.65 20417562.82 20233074.78 53545312.51 23724550.18 23543948.29 19871782.35 28983268.06 39928691.39 47697805.37 22640934.12 134466842.9 23982048.56 32541978.33 21519962.37 110333690.8 21626581.39 58070913.9 37506609.36 18557443.88 0 15166994.04 96196332.97 19002407.46 - - - - - 182.9852 281.2 4 182.9853_11 46562626.16 20980537.15 15741992.03 21091163.51 14527019.32 13278500.13 15897940.7 15923659.81 12865608.31 16382477.26 17150190.76 14378815.65 11910019.61 14913353.29 14650057.87 14156926.37 13615794.4 13644539.85 13244364.16 12131298.91 11526723.57 14930070.63 13666261.17 12202009.61 14070496.17 12332652.28 13755837.13 10536650.92 11412963.03 12954255.54 13326336.76 12548913.55 11945998.99 11207210.73 9002090.949 10584314.61 11656600.77 12698577.53 12976301.3 11301493.37 13325853.22 12576183.89 11189012.59 11788456.18 11740011.27 11439293.64 9640002.998 9225067.29 11189473.91 13540695.44 11028836.9 14277693.3 14006889.54 16031816.37 13796209.46 13712685.73 15891975.45 13862538.77 15232446.66 15057253.12 14148189.96 16222913.83 22979879.24 15183395.15 21629152.88 16259579.5 14521268.6 12347924.09 11975787.98 16967259.44 14506999.31 12929820.29 14809834.3 12077678.52 8903668.324 12521434.73 8729255.396 15643053.35 9410299.19 18744949 18905117.41 14089215.48 15130946.92 7259220.036 12940741.8 15165274.61 14346573.37 16202262.49 14453326.56 11317710.97 15152949.6 16098330.45 14993249.88 19010607.46 15816703.04 12207233.36 15290373.03 13696175.18 9227896.109 12497333.5 12173247.81 13436168.26 12643700.62 9833934.146 0 14052214.74 16789045.26 16591584.23 17457189.48 11461219.1 25727717.02 14815348.2 16992895.02 19975253.63 15712464.43 14719988.82 15035472.6 16837431.4 7954150.997 10990818.62 13577235.37 11501358.8 9054564.335 14991121.61 10106031.85 14656749.24 13972372.5 10283040.77 17135973.01 15502325.17 19941077.65 9238969.018 16199803.25 16762687.51 23034909.46 16998269.7 13094989.15 15357172.17 16860207.1 16223395.17 16374911.7 17418520.14 15537975.01 13939284.59 13166478.37 4894711.98 15221129.68 11446221.27 10464464.4 10733088.17 12576577.65 16637575.03 11555320.7 7468630.892 12640672.21 20377872.61 17099187.63 15657279.85 20861929.23 14215022.85 9007995.432 0 11493130.87 11904457.15 14713011.8 14022642.91 12547912.82 13115116.79 13654220.04 13768280.13 13197108.11 19019424.5 15851897.42 16672152.28 14364922.44 20109629.54 16432902.99 19702481.32 2389928.19 15760375.77 19508742.59 19191913.98 11204682.01 16568076.76 16126272.91 17513597.08 16120434.63 19450057.78 16218153.47 13917336 13654381.64 - - - - - 182.9853 11 4 182.9917_142.4 0 0 0 0 0 0 529560.649 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 785213.7953 0 586175.0742 0 596700.2039 0 0 0 0 0 0 0 55098.04517 446866.3208 0 0 0 0 0 371118.6047 0 0 0 0 0 0 0 360811.5532 411982.2784 379533.326 329175.9693 0 1857273.809 0 301691.8901 192851.5242 0 1359424.023 0 0 342442.5666 467565.7245 328043.2296 0 0 431236.4438 0 186135.4107 224455.4601 0 197135.4041 183807.2779 175391.9745 319696.8448 0 242864.7697 0 219973.66 333731.8288 0 0 0 143330.0268 256809.308 187315.2207 162162.9691 133406.7064 391799.8802 386133.4506 861330.5311 614460.5862 0 1222612.056 0 0 208232.5719 260090.7859 0 199369.0572 289765.6857 703090.1816 0 0 0 153388.1117 197033.9883 231117.7212 0 266887.2693 190794.0996 193514.8732 204462.7326 408739.0936 489021.1517 0 178643.2774 179931.5249 0 310170.8464 879135.8715 197194.9391 441757.7299 0 0 143385.1167 223007.982 419416.6712 1221995.185 166471.7752 0 250554.9329 179647.296 163848.3095 243976.3101 241264.3536 379311.0705 154328.1669 395400.538 2271657.517 0 531981.132 0 0 302539.7088 100797.4208 0 627767.5555 242450.919 112524.5306 130823.0056 248099.7796 671482.9844 0 424789.64 128886.0542 167563.1392 387259.9697 0 0 2314581.448 0 0 138218.1224 126469.608 883778.8605 846196.3274 194898.7209 147077.6685 197259.7099 328045.1998 224712.6924 566830.2042 709369.884 274098.8729 298720.939 335919.1628 84367.79177 0 144537.9838 117536.6053 109839.23 0 0 0 0 1158900.555 C20209 Meconic acid;Poppy acid M+H-H2O Unique InChIKey=ZEGRKMXCOCRTCS-UHFFFAOYSA-N 182.9917 142.4 4 183.0055_49.1 1280340.067 2749241.913 928633.1556 1109969.83 0 0 0 793652.2517 1191782.137 0 2580068.536 2190479.139 1128426.338 1846640.021 623411.1126 980523.1862 531330.751 0 0 3910599.747 550009.6265 0 1196635.456 0 0 0 0 1072419.284 0 0 0 0 1093509.132 845910.715 7020077.739 0 1924242.889 451309.138 875365.7919 4247908.311 0 10393947.07 0 0 0 0 920849.722 1038100.936 1792676.36 1735760.238 0 0 0 0 2392745.187 2056083.166 0 2528069.835 0 1754118.368 0 0 4401415.642 0 0 0 6051703.838 5851355.771 0 0 0 0 2046959.833 0 0 2654811.012 0 0 1696978.062 2343875.009 0 0 0 4335361.299 0 4963011.75 0 6123314.894 0 8961772.081 0 5522396.271 0 0 4569493.107 0 382455.867 562510.493 779832.281 459268.4945 0 2817305.821 1664890.731 1644708.726 1047519.389 1597520.497 106986.8066 0 514263.7131 7157136.552 1354616.035 0 5916627.718 0 1130787.543 2146786.567 1142049.09 5292518.489 0 154086.5438 0 2498636.345 7881408.294 6496119.551 2246969.225 918311.0097 0 575736.8572 5234108.762 1279181.249 0 320893.3666 2518893.892 1586152.711 0 0 0 0 1053502.333 0 0 4496123.827 528680.0472 555099.2013 524724.9921 743681.4162 1408862.829 1230293.361 0 4282890.717 1054282.269 0 386267.3989 9334167.735 550905.6101 0 0 0 0 479030.5603 616196.807 0 0 0 0 761369.2951 1736438.385 3528648.428 0 328304.9271 2255448.864 0 2251680.922 177568.5397 10008303.18 0 970292.5781 0 2074354.134 407277.203 2297889.02 1767049.453 0 2369726.147 3518152.016 3345839.529 0 1220129.482 1062904.331 775254.7046 6503768.911 C17941 2-Oxo-4-phosphonobutanoate;2-Oxo-4-phosphonobutanoic acid M+H Unique NA 183.0055 49.1 3 183.0099_107.2 1305629.186 1367019.182 554119.8952 0 653294.7482 666563.1578 901710.0191 1149480.277 983337.8685 682023.4189 610296.4216 523711.1029 543796.981 561200.4077 747293.5155 279754.8455 604423.8521 883164.7491 957302.7561 652045.0867 536657.9542 573441.2937 412520.4818 1190671.159 561524.1332 579261.3086 1491944.432 1356810.859 383145.9855 1056773.974 755624.7731 1004367.833 1067669.299 1025302.17 714643.8386 735923.5729 864992.7792 1260437.653 1028601.731 1403574.695 1047653.043 1110106.592 1505848.644 422676.2507 1270674.692 1116722.511 0 932272.6826 0 126052.2247 57057.45987 302827.1177 1116642.687 959114.2851 1140787.15 1471420.119 740418.1646 1170340.731 1284355.701 1063622.019 1424048.735 1322727.644 1400307.313 1546413.235 1690756.89 1304901.218 1322821.218 983465.0593 975019.3995 1776674.911 1027853.556 820183.5809 824374.3144 995287.3861 735298.3926 634322.5377 765752.9084 644563.3593 617664.356 725501.8105 583017.1905 618278.4987 697706.3441 275211.934 716194.4986 1464174.321 605522.0235 556586.0599 904510.5158 703407.0447 900515.8736 758336.8878 231877.3478 551104.1257 252485.7797 147815.0085 356194.1384 321179.3998 471097.6677 535089.2886 1473477.705 1137976.506 901141.1929 900580.5044 790308.7384 815489.7253 812894.1136 669900.7824 539406.2181 572045.5601 571796.8243 867290.8133 1407350.344 1038498.716 591377.5372 759662.5882 596220.0347 677657.8684 548929.2456 655519.1433 1116830.245 1272594.63 661923.8834 767493.6338 938164.8131 1108471.152 671429.9704 516992.7268 1505920.785 530786.4073 1732349.274 599606.0643 594732.165 846427.5823 2174296.997 761794.1961 692560.9436 626094.7734 859839.8955 603045.8076 590557.3702 511256.5158 577682.1941 452843.2702 227130.8268 524208.0349 418207.4658 456394.3949 812809.6196 830258.8616 1069229.059 1098060.185 784811.3906 922732.1484 1179997.699 520487.0121 636684.0544 1199198.239 634237.8336 859145.9541 703754.1895 2010825.46 981088.9336 895446.7203 562161.7685 619977.5401 584655.0291 1172108.307 863871.2723 1648098.022 474010.7603 1130092.696 824278.563 604524.4517 806510.6205 1424532.33 717937.5284 612266.5423 1865384.925 586872.7183 999519.9286 513583.6479 664555.5806 549166.5606 590440.6095 556752.0216 604037.0731 551398.2416 149129.0083 150201.319 683711.0363 - - - - - 183.0099 107.2 4 183.01_281 1093637.666 467791.6706 383768.8957 0 591200.6122 1203683.659 529732.079 597213.8482 708095.1394 802379.537 727271.9394 1312372.634 793496.684 1040385.258 1450527.825 1545239.085 515467.6744 1370206.037 1459063.267 665379.8665 834989.6734 544152.3656 777268.0462 1065447.507 486615.6216 791595.8912 1234926.506 809106.9296 850362.471 1018238.847 1335965.183 705806.7565 675539.9846 1313912.12 685259.3435 573030.0966 860794.4762 676288.5804 1201942.978 884757.3951 278104.8154 1078028.024 1042963.956 890614.1449 1335514.756 586190.0354 403677.8271 208792.3399 0 88244.52433 276126.1986 660121.2524 645365.9263 718179.0054 1116753.791 723371.7214 870992.1766 854163.948 1166794.736 806291.9436 1068869.742 1177743.718 1016037.351 1818161.888 904623.2771 1357236.793 646997.9409 964236.3409 315835.2776 1786524.134 851000.0775 539158.5141 1089966.755 865810.8711 509926.1508 303935.1054 457641.78 667810.3262 602086.0033 870455.2504 1276123.229 1449824.222 757270.3341 895762.0941 1040888.41 784553.0913 1168243.232 845753.7957 532023.1651 1041607.587 880847.9724 983272.179 1041412.341 1266617.355 406817.9497 134408.7613 447629.4071 249288.1134 163401.6878 195070.1486 1100358.668 646553.8813 1035437.456 1019081.794 1002651.11 1607077.397 932193.1993 1561085.213 1084624.053 943673.9055 691870.5212 749832.4638 418754.0657 830356.2959 499217.3855 614356.734 512954.3868 561842.6683 972310.7352 946489.3202 1194378.514 911823.5539 1147442.55 1082905.999 745329.0743 1015565.356 799919.3136 960710.4199 771968.644 640315.0979 245423.4649 792473.8228 1460975.211 897857.2428 1166453.323 832585.6967 933491.9137 965828.1332 937965.2241 1162438.632 1212977.732 833450.5626 402810.3116 321460.1856 340325.8703 202560.3187 0 0 927199.178 1039654.69 1806242.282 779322.7785 583062.8131 1251261.993 1289549.612 1245750.85 1212356.185 1350177.094 1020816.005 1101371.47 783092.0279 754898.844 960732.9827 1086346.65 1226540.496 663893.911 492902.5489 1070468.843 1002328.951 1280865.857 552655.1148 496052.0973 948920.0968 551916.6913 832742.5971 1281673.472 695052.1319 612395.2035 626792.7607 466210.7883 1066684.47 285089.8284 882276.7123 564007.8566 1508223.926 825428.3098 1036146.328 0 0 373784.5885 731866.3065 - - - - - 183.01 281 4 183.0192_123.7 0 0 0 443107 2149383.405 1264845.537 0 653141.6764 1319721.718 2610542.517 1874578.027 1371023.279 1765763.727 1359418.319 0 2312063.242 0 0 0 762744.7393 1335124.406 2130965.167 0 0 2672471.163 1990958.077 0 1435753.861 1755893.095 1735349.44 0 0 1943236.343 795907.521 1531988.082 1239526.125 976638.5481 1506914.748 0 0 0 1626189.376 537286.2434 1856592.835 3727213.579 3162581.271 352042.0742 0 0 249022.1514 0 0 0 0 0 0 0 0 0 375485.5384 0 0 2173102.736 0 1860866.616 0 0 0 0 0 0 0 0 0 0 1264302.695 0 0 0 0 0 0 1174702.047 1892293.184 0 0 0 0 0 1765744.116 0 1100621.902 1826912.479 1536641.837 0 0 285012.0217 99912.40796 0 0 0 0 1206932.443 405817.5685 1405927.153 2508947.633 0 0 2288315.373 1126469.33 1348890.905 0 2523021.184 1481909.63 0 0 428492.1352 1036496.701 1423680.506 1385146.491 0 0 377260.8215 1362753.225 1558956.125 1860584.02 0 1223909.742 2759119.824 2117932.61 2186341.176 1218369.531 1836030.587 0 1746225.098 1419735.126 3543908.695 0 1402293.494 2927892.716 914522.8519 1120514.176 1988126.108 328548.3914 237970.7794 0 409894.0275 0 0 0 1888935.57 0 0 0 1102545.143 1579894.483 641397.1968 703174.4604 2122173.514 1439613.596 2015747.024 1374057.738 3039042.569 1961959.943 1618703.659 1362671.023 1087699.427 0 821194.3556 887002.5598 1880243.072 0 0 1743124.832 2089169.282 1931925.677 2134581.975 2275286.46 1649307.392 1863832.186 1820605.391 1951208.79 1398933.995 1035056.226 1453663.541 1286765.524 800086.4742 497637.6954 434127.3054 326723.9016 0 C03601;C04646 Chloramphenicol 3-acetate;6-Thioinosine-5-monophosphate;9-(5-Phospho-1-ribofuranosyl)-6-mercaptopurine M+2H;M+2H Multiple NA;InChIKey=ZKRFOXLVOKTUTA-YPLCUDRINA-N 183.0192 123.7 4;4 183.0302_113.6 280830.8179 0 0 0 2099744.279 1142856.693 0 1434128.933 1417749.652 507326.5864 1866506.898 1330963.071 0 1483204.412 900562.5842 0 283232.7998 711862.1638 0 1009169.821 0 1407716.697 0 0 829562.1588 1539012.593 0 1135113.698 706828.7848 1553991.668 0 1358634.012 1172732.956 1292427.593 1045668.206 1719273.126 1208516.892 1529109.741 1182263.189 1241464.384 0 2489235.213 1213622.725 1650934.101 1741990.348 1327022.788 358713.0466 0 0 0 0 0 1027343.079 797712.9372 1040691.418 973022.9645 590430.6294 1127377.798 947599.8898 1259094.577 0 835615.2669 1513365.091 2346605.353 1443255.302 0 960404.3928 1450673.065 1620529.986 923518.3645 0 1039641.407 325158.0389 494435.3071 860096.3074 1619480.238 1412311.701 472052.9726 576008.0501 757832.2564 768843.5497 1482475.215 1344392.003 1780176.487 990232.9329 1702968.126 850416.8194 1057563.761 973895.9988 2510277.03 783843.938 1352084.712 1904622.983 1815154.745 0 0 0 440682.4304 0 0 284398.7533 304017.8439 1125484.621 651962.0015 1576544.946 533889.938 783779.2618 1076467.191 1621913.328 1048342.662 1406827.601 1016171.952 2651113.854 1092441.765 495048.8886 1305751.98 769921.2701 1107225.279 1597739.976 1364662.796 203061.3956 253132.7525 1403956.367 1208526.826 1818344.595 1758823.478 821598.1076 1194747.388 2026078.513 1964634.512 1943337.43 1245845.816 2377073.671 795872.148 1619941.767 878999.2851 1229618.46 1283910.058 1318398.098 1144975.978 963015.3532 1012841.818 0 0 0 431191.8533 0 0 316822.5534 464235.9775 1610277.947 769605.8982 621091.0469 763750.6333 1078689.52 1518909.337 962963.6615 1778043.667 989851.2994 1428480.185 1685534.568 2276887.394 1929723.549 1336631.059 810668.4256 634578.5046 1199004.14 381986.5443 306035.4639 1841369.767 1730604.009 0 0 1548563.7 1637057.061 1253176.25 2083463.111 1568961.433 1625351.761 1027952.934 1593629.872 1581399.928 1308110.975 758856.2366 1729081.395 1408582.581 1091136.84 410521.3381 265434.4931 385456.8818 0 C01853;C06680;C12325;C14097 Stipitatate;Stipitatic acid;36-Dihydroxy-5-oxo-136-cycloheptatriene-1-carboxylic acid;4-Hydroxyphthalate;35-Dihydroxyphenylglyoxylate;2-(35-Dihydroxyphenyl)-2-oxoacetate;2-Hydroxyisophthalic acid;2-Hydroxy-13-benzenedicarboxylic acid M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA 183.0302 113.6 3;3;3;3 183.0339_112.9 0 2202849.081 1477625.901 1576491.886 18667850.55 21378748.17 5021999.708 14092434.97 16863276.49 27036540.48 24038371.55 19321202.04 21402697.74 17238685.72 11465963.27 29088577.28 21528712.4 7750158.444 17403303.4 9793159.523 18323048.81 31431568.23 7511678.244 10124398.76 24250520.6 21572890.96 12302466 15733044.88 24182548.91 19712500.11 19867269.69 13968387.12 24341181.43 16489474.54 23009823.19 19101957.31 19695609.16 19042801.09 11029487.28 12731699.83 13921386.13 25633859.8 35605579.3 23868434.94 25590121.74 30978587.59 3876772.942 3621426.839 5201554.228 4383417.804 3609457.949 3403077.677 7306699.146 8009892.674 15292450.28 10122295.89 11916905.83 12630102.6 13481440.8 14728468.86 7785179.364 11669925.99 18390013.96 26893897.53 17988226.17 11845001.86 13863703.4 16893467.95 17805343.83 17143773.89 13119416.08 14757811.6 7981245.08 8128492.289 17306007.25 27338988.81 18326576.96 12536510.39 18950873.9 22115562.33 15242825.31 16571153.19 27029712.4 33652408.15 20690863.49 38283562.66 26586865 22064058.83 16221135.41 32763253.76 16222718.32 23428745.17 27397720.03 26321282.38 4295513.821 4248517.948 4853642.128 2545707.84 2714268.427 2753474.943 5271462.155 4985257.376 26156449.35 11221576.56 23937918.36 13809038.29 16047398.79 20027741.44 23225198.12 17651015.62 21798034.66 11549137.79 30327218.31 22404858.59 13825086.64 17792002.37 15456383 17338697.22 24587434.54 17367628.23 5281883.141 4442345.342 17994583.03 15600403.89 27342998.14 29847428.98 15694815.38 23011718.45 34774681.69 32951090.26 33685355.26 19801477.08 30202884.12 15222974.66 26978414.47 14872374.61 17134791.15 16406168.05 21981038.79 19132211.26 15231866.26 16382114.39 2802098.292 2958235.524 2740055.155 3949481.83 3778640.546 4153303.615 5594790.645 5882678.829 22788148.86 8239200.683 9997808.421 9302877.999 20178612.83 24649936.48 17985225.59 22560483.35 14904307.18 22644788.05 27913394.11 31875875.86 25337405.87 21474175.54 17477635.65 22365872.89 18255814.85 5509319.672 5649519.748 29583688.86 30734577.75 17910641.68 8310706.323 22794113.76 27629027.93 31376007.86 22268649.68 15259664.25 23665738.25 20723884.16 21716614.32 21410599.62 15878041.84 13981976.55 24687215.52 18049129.04 17268588.24 5090770.252 5018716.4 4380638.377 4464133.378 - - - - - 183.0339 112.9 4 183.0603_94.5 1661489.807 9663109.056 8293926.971 8031161.251 1175625.156 682471.7922 467655.6564 1005010.578 1176747.329 2026833.596 1256574.146 2840691.012 2671058.767 2043386.056 1718827.082 1267429.347 2113794.772 597145.6119 743067.0785 653188.5052 761350.3714 1617468.867 1738936.124 1481834.258 808965.561 1302618.27 741740.5595 1873479.43 1714371.793 752217.8249 1342500.923 1211463.746 2154755.596 831672.4653 1365819.137 2785933.515 1965523.215 1044491.22 626456.429 905235.523 914111.0824 1675973.699 1400756.256 1140582.524 1916476.108 1569194.449 5785211.392 6038438.984 9087243.155 10673755.85 7449140.68 7875854.064 0 0 1055364.686 880657.3851 1014755.208 1165272.723 903869.6909 1605912.731 0 958318.8299 747524.1308 2078887.813 1677052.325 682695.4361 626654.9488 1313389.829 848760.1643 1099085.088 727125.0236 1467279.537 0 530215.9354 1259219.808 1243953.8 1938216.873 1301710.574 1262471.239 2650629.785 1077503.435 1292821.353 2254267.084 2705312.092 798869.9412 2575371.028 1491719.579 1245441.666 839796.5116 1876846.764 1139770.136 1379764.682 1877945.385 1852116.972 3724457.445 3667681.948 8615280.974 8601922.552 3187876.304 3074131.774 0 0 1988957.256 656949.7827 2292878.507 0 403673.2793 0 996474.2886 2512532.238 2271081.368 1518484.05 4821594.554 2118361.795 1653821.992 1475068.892 1434313.07 534205.5335 954905.2146 1920952.881 0 0 0 84628.19307 2848369.544 3211583.413 1343820.399 1801052.056 8032096.797 6077776.048 5863584.853 2660981.352 3004310.419 0 3737771.828 1612212.693 877083.3725 809112.8338 1396113.656 1539900.473 1644529.104 1998907.702 1650141.654 2087878.454 7568835.671 7890930.069 4567630.82 3174245.58 0 0 1596732.74 0 0 0 0 3977680.035 1484613.983 3215841.356 1525285.295 2021043.818 2427664.535 3109825.653 2070763.31 1335704.007 0 1632569.862 582917.2417 0 0 3184595.758 4926974.107 3350365.431 0 3583158.092 4533686.494 5442965.386 3420001.513 554061.9043 3910311.715 2858706.332 2134017.973 1293188.666 1318449.744 1655055.213 3081189.649 1284721.484 763517.0827 2998209.962 1744910.518 8691337.264 0 C17939 10-Hydroxycamptothecin M+2H Unique NA 183.0603 94.5 4 183.0789_52.1 96911079.14 70825729.8 82717262.95 65902737.77 209318507.4 188996970.6 55223483.81 53877426.45 95766110.18 101526174.9 89276776.51 92826068.43 107457753.8 103609459.9 66393261.03 83918632 81396977.11 75470764.22 80866840.43 65464552.45 91465665.57 113277587.3 112250661.6 74349066.67 153669645 192147783.6 68576002.97 85813289.86 97642425.99 82219700.12 81268961.08 78512849.75 74534382.62 94326605.05 75535113.18 89550258.89 95860833.28 91363378.59 74295181.78 91158011.84 78022932.58 104996282.8 76770595.33 93814186.8 112471196.1 174406417.9 65603369.12 79274202.26 66133156.26 96915691.89 205695911.3 206778357.4 156307125 137409219.7 74120626.79 76632649.66 71039960.61 72603856.79 81119992.51 81237296.12 79525395.87 78156152.31 80689376.93 84274396.44 72769833.82 78702229.94 70054051.47 83297296.24 74500221.17 73107109.99 77859315.31 77842021.07 87554704.37 133480614.9 68986806.3 79983126.59 85690065.85 80538043.91 77685871.65 70751923.18 68588354.81 81658850.25 79423825.83 73914724.24 79227654.8 82264151.61 77006318.4 74305418.15 92990718.09 82922371.45 89214219.01 91079777.46 110587912.7 130632530.4 196346189.3 196338501.4 85394662.45 71954475.92 132399155.7 130204026.5 175253826.1 167964710.6 49679055.75 56427531.49 58990215.62 62963496.81 54321981.97 79595124.61 69882690.67 100611084.4 53431723.41 72773998.82 71824407.47 68743381.07 80379826.84 87243741.45 69750566.89 68572219.79 70644254.98 69010303.17 171294424.7 175333150.3 90300573.52 74365638.1 97886711.52 64215181.86 78554192.89 92680423.61 67742262.99 55855284.19 81989142.35 84043355.58 89575540.65 99148272.72 81559762.14 80153354.78 94835133.52 109072108.4 113463300.6 134971307.9 188257585.4 175267582.1 122244443.5 128333128.4 71596821.51 62793285.88 51115765.81 50256293.23 174275243.6 148587166.8 72138724.66 86275687.02 87826576.5 77080589.18 89016221.01 90490183.56 89139855.15 100425498.3 82479961.12 60415785.96 96613995.47 91360349.45 76036778.05 92884743.13 90054867.04 96603112.26 94361786.29 84628510.07 176754002.2 104699764.5 108954427.2 83892079.36 109178701.8 97578477.21 112206040.7 141429445.5 126664213.9 94522324.95 166105648.6 100083376.9 96011872.6 153171869.4 84885300.87 80504967.11 76489818.14 128593851.1 153194333.1 54094813.51 51164892.66 72841114.09 63586154.37 C01464;C03113;C06354;C06711;C08399;C14460;C16918 Xanthan;Xanthene;Diisopropyl phosphate;Benzophenone;Diphenyl ketone;Fluoren-9-ol;9-Fluorenol;9-Hydroxyfluorene;Diphenylene carbinol;Carlina oxide;2-Hydroxyfluorene;Fluoren-2-ol;Atractylodin M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=KCOUXTVJDWNYJS-UHFFFAOYNA-N;NA;InChIKey=RWCCWEUUXYIKHB-UHFFFAOYSA-N;InChIKey=AFMVESZOYKHDBJ-UHFFFAOYSA-N;NA;InChIKey=ZDOIAPGLORMKTR-UHFFFAOYSA-N;NA 183.0789 52.1 2;2;2;2;2;2;2 183.0815_76.5 0 1503930.381 1055999.414 0 0 0 0 1402773.329 8471526.015 1820686.633 0 0 0 0 1393651.407 6402523.748 0 0 1384289.157 0 0 0 0 0 0 0 2034953.859 0 0 0 0 815477.6577 0 0 0 0 0 0 1545745.217 0 2536178.155 0 0 0 0 0 0 0 0 0 0 0 0 0 3945565.546 0 0 0 0 0 1548670.145 472545.5911 0 0 0 485935.6657 907819.1246 0 5643087.711 4340012.087 0 1437755.303 0 0 337660.8256 6454798.159 6664438.695 0 0 1527271.873 429105.1268 847547.7917 970122.4859 971243.3009 0 235807.9841 10467485.91 0 3859108.86 0 0 0 0 0 0 0 0 1086986.98 0 0 716497.2343 0 1216694.669 1115668.222 777694.3209 692757.7361 620163.4138 1250685.652 689952.007 16020870.33 945374.8769 801115.7944 1325642.488 1099922.685 1001546.689 905880.2681 1379019.828 993850.7645 965050.7493 2988707.97 0 0 599681.6964 0 6443188.365 0 723491.0428 2617147.167 0 0 1583281.642 1315739.748 0 1302947.432 0 902518.3376 0 0 0 0 1143340.791 0 0 0 597463.3083 0 0 0 0 0 3678614.884 400851.7467 330965.4652 0 0 0 2544921.206 410025.4672 1730593.23 4424837.462 0 0 0 0 0 0 0 0 0 0 0 0 0 2155885.346 0 1574611.052 0 4001672.962 3217695.736 0 0 1448045.362 1384181.156 0 0 0 0 0 0 0 0 C02999;C07721;C08458;C08741;C08744;C08979;C09006;C14244;C14298;C14747;C19800 N-Acetylmuramoyl-Ala;N-Acetyl-D-muramoyl-L-alanine;()-(3S4R)-cis-34-Dihydroxy-34-dihydrofluorene;Safynol;(2R3E11E)-311-Tridecadiene-579-triyne-12-diol;Dehydrotremetone;Dihydroeuparin;6-Hydroxytremetone;Toxol;Eupatoriochromene;1-(7-Hydroxy-22-dimethyl-2H-1-benzopyran-6-yl)-ethanone;4-(Benzyloxyl)phenol;Monobenzone;4-(Phenylmethoxy)phenol;Bis(4-hydroxyphenyl)methane;44-Dihydroxydiphenylmethane;Bisphenol F;22-Bisphenol F;Bis(2-hydroxyphenyl)methane;(3-Phenoxyphenyl)methanol;3-Phenoxybenzenemethanol M+2H;M+H-H2O;M+H-H2O;M+H-H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O Multiple InChIKey=ICMUIFDBEVJCQA-DBRPSDITNA-N;NA;InChIKey=GVCJUCQUVWZELI-JSQGHLFONA-N;NA;NA;NA;NA;InChIKey=VYQNWZOUAUKGHI-UHFFFAOYSA-N;NA;NA;NA 183.0815 76.5 4;4;4;4;4;4;4;4;4;4;4 183.0857_56.8 14356086.11 11840403.52 16159173.23 13940363.6 0 1350187.298 231531.7297 407321.9808 3961062.235 666448.9629 6290543.655 8143006.112 32325039.91 3246123.022 6624500.86 4663402.019 4713680.236 777548.798 433169.3981 5180453.921 1769896.841 2181023.325 3697683.7 2976375.025 252935.7915 6136918.722 27097097.49 3707641.274 1004790.835 3460749.042 945928.7077 1756828.324 7407053.246 1698630.064 1569670.262 6581002.077 11723030.55 5374678.696 3075735.139 1342349.76 1870887.915 0 701241.5676 0 3252513.322 3118148.6 7790508.275 9890743.937 8325009.321 14225167.89 19981822.02 15540117.5 0 589044.9617 3406826.547 1216594.262 0 2512054.198 5744851.658 25894019.54 1402069.235 1173733.338 7552381.835 2307123.474 0 1700523.243 256991.2981 4532404.812 5789049.785 5679133.922 139247.0397 0 0 265755.5183 7356234.465 3875419.664 1035850.594 3821059.234 3671228.206 7320127.826 0 2749257.813 2220384.047 7812849.728 1470093.482 20021395.39 3140851.555 5326603.885 2564943.054 4745161.323 1672376.328 6619337.232 0 0 17999502.75 13724603.68 10510799.71 5728850.806 4850789.298 5890305.357 2971988.87 3074672.345 4994420.418 3281341.752 8569109.957 3419155.682 4656850.967 3678114.778 3755999.152 51392089.53 8823611.526 4389650.74 3348241.638 4438270.288 3128833.528 3417704.864 4342688.342 4023241.714 3563939.752 4020216.127 3595019.626 3290008.708 3177971.388 5058241.703 9759471.559 3987259.61 3247596.325 3344743.887 4433201.58 9778148.927 3088510.795 4873432.767 5592890.063 4235451.039 4537050.973 4229966.423 4036800.984 3855264.206 3298495.266 3358640.308 3382780.362 3008994.25 6381094.329 4964936.863 5418322.091 13790149.42 9762982.219 13296161.62 1844306.276 2615322.404 0 2370026.062 1373097.277 4643312.764 6928678.191 2408328.999 3776230.891 5668101.293 4863767.456 4908943.15 8745461.534 2283561.568 6576121.319 0 0 4257669.667 0 2005823.643 701847.7217 4443394.787 2969229.605 16930097.51 6207257.458 6889610.963 0 3056535.551 3884681.078 3499547.833 0 6966794.084 1163720.651 6263126.876 2069368.201 0 3414409.739 2198493.31 1608089.611 10393201.32 10536034.34 14545426.04 16150528.65 C00392;C00794;C01489;C01507;C01697;C01722 Mannitol;D-Mannitol;D-Sorbitol;D-Glucitol;L-Gulitol;Sorbitol;D-Iditol;L-Iditol;Galactitol;Dulcitol;Dulcose;L-Glucitol;L-Sorbitol;D-Gulitol M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=FBPFZTCFMRRESA-KVTDHHQDSA-N;InChIKey=FBPFZTCFMRRESA-JGWLITMVSA-N;NA;InChIKey=FBPFZTCFMRRESA-UNTFVMJOSA-N;InChIKey=FBPFZTCFMRRESA-GUCUJZIJSA-N;NA 183.0857 56.8 2;2;2;2;2;2 183.0902_76.8 0 0 0 0 921230.6063 0 0 3821745.93 0 772894.9114 1270618.985 756453.9243 0 0 0 0 0 0 0 0 0 0 592944.127 1003061.282 0 0 0 1008671.844 2043494.107 0 0 0 0 794875.5646 0 0 1170957.397 0 0 2820569.573 0 0 0 0 2339123.374 0 0 0 0 0 0 0 0 474714.6254 0 0 691077.7001 0 0 0 2193226.397 456609.7999 0 0 2001002.462 317421.1152 0 512541.9135 0 459488.6879 386420.9932 0 0 0 0 0 559956.5068 0 0 6102027.003 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 519636.7538 2931615.461 1307093.063 0 3400241.529 0 508593.0928 1204417.263 0 0 2914293.047 501590.383 0 0 0 0 0 0 0 0 1916719.267 0 0 0 0 0 0 0 0 0 4948334.241 0 574167.5992 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3820591.641 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C09209;C19334 Harman;Azobenzene M+H;M+H Multiple InChIKey=PSFDQSOCUJVVGF-UHFFFAOYSA-N;NA 183.0902 76.8 3;3 183.0957_87.9 0 0 0 0 0 0 104931.2033 629393.3195 0 1651843.199 4206822.6 1742981.361 0 835627.2576 388223.6682 385391.2202 435547.664 0 1058958.318 457787.003 733998.4794 453717.723 1229893.819 3288884.639 2215457.394 0 566625.6009 1196917.758 3375489.676 0 1145920.826 629675.6713 343252.2535 1991830.456 1348362.32 0 4087806.994 699916.3877 527517.6477 791034.5883 411398.0512 1079150.541 1689769.74 510422.1014 0 0 0 0 0 0 0 0 0 0 580561.8109 440848.7613 1074632.277 1134813.706 85902.46564 2146699.689 1171581.815 2737091.922 1638702.027 1198749.411 2764528.105 1274126.391 242084.9121 3661075.233 0 2016410.535 2781746.527 1222086.318 0 0 982572.6772 1408141.91 3474331.93 2429601.868 72803.45211 479153.3553 43460.38981 555721.8205 775364.5674 1197287.966 1606344.791 0 230150.3875 947453.6125 966143.5456 159395.2158 149800.6506 768878.6614 0 0 0 0 0 0 0 0 0 0 923466.0925 90172.61964 610191.2929 463232.1728 0 1144659.422 1977759.817 0 352430.7231 0 750141.6819 1948890.671 1944661.224 1574576.016 2844756.515 2488319.68 1926731.81 557611.3243 0 0 716411.2708 1481097.561 0 0 1356184.988 365628.251 2536407.274 1072765.954 891007.2541 880377.4776 385431.2895 492291.4194 1843970.841 2374159.913 669640.4926 1141905.935 0 2554516.867 0 0 0 0 0 0 0 0 0 0 539812.4362 924836.4648 423725.0411 696365.3128 1248344.297 738967.3814 0 0 1173556.078 2349484.37 1248968.59 934118.1251 0 877362.8032 5024563.868 962612.6717 1350964.258 0 0 628130.2169 611688.2897 0 1135737.75 1605509.504 1695759.435 452855.7651 1084449.431 1332916.619 0 596464.8625 756308.2908 2238034.496 502714.5276 0 0 0 0 0 0 0 0 C08201 Acetylcholine chloride M_[+2] Unique NA 183.0957 87.9 2 183.0994_12.3 90262.67028 103885.8348 0 0 969057.494 75307.55531 98709.55774 99368.20112 0 115719.2164 131417.0872 1833421.633 0 101920.2915 148171.5573 326701.2844 0 1709296.684 100874.2827 121598.6371 113216.616 0 107930.565 95911.85086 0 794583.1893 118029.8653 93663.42078 129806.3233 89719.80883 83955.45731 12021.88588 128659.8073 118551.7495 136604.4639 2607980.745 84134.06901 47834.14294 19764.00049 72940.18654 66818.10246 99373.49634 79426.82586 124657.5406 1005868.001 0 0 0 0 0 0 0 0 0 107135.4376 118569.4292 0 95623.78018 228569.6649 0 214792.7551 0 88443.03468 0 186081.4647 217882.267 258658.8968 203550.8402 177142.7999 3781485.371 152948.6524 256707.2305 130056.4507 143634.6029 0 153247.6239 391412.2872 217618.7879 264350.6303 161227.993 288113.0229 222712.5783 191295.0943 232006.585 265924.8241 0 1170814.003 194057.2407 139977.6296 780457.3703 196178.4355 220315.7952 0 176693.5075 0 0 96089.35739 71863.30431 0 0 172175.3962 53465.24955 183436.1571 95145.33364 86817.68046 192891.9287 116384.1072 313166.3671 250169.2219 0 605510.9514 175577.7429 270745.7122 309021.0183 267721.1879 275322.3717 268574.5705 160558.6944 153765.6712 0 266751.5896 153850.7664 251008.0168 172693.7471 117279.308 0 266697.1287 111896.4328 169357.0453 1922707.321 171974.0854 169426.0939 767531.1187 239304.2749 1713530.347 133187.2359 203931.9286 1153855.258 132661.1049 267355.0357 155681.5274 205214.1907 0 0 0 183164.2771 0 0 156079.0283 179476.724 2156565.167 208637.0693 184998.9319 220170.7889 207175.7074 243745.3075 0 264972.1665 186492.727 197046.5918 210212.8828 190513.1875 248984.5052 199613.9546 181020.4162 210891.7955 231931.8522 168419.9897 191554.7899 208786.2929 163347.3236 0 154659.6111 174786.2387 198145.264 320759.9546 224375.245 181749.3819 1988722.478 490211.6694 208230.5637 188844.7525 0 235201.2051 0 191319.182 182045.0224 149904.2596 154901.924 171826.0919 170678.4582 C06936 Dacarbazine M+H Unique NA 183.0994 12.3 3 183.1016_282 1680331.259 1614994.151 1629176.294 1745331.946 1252784.509 1175109.988 1661591.291 2209800.932 1540501.356 2685135.642 1414044.819 2166414.691 1459571.091 1747141.918 3107810.181 724461.5854 854742.8969 1523652.05 1956720.579 792745.1731 1255541.363 562435.3265 1742956.204 1152701.662 991057.7563 1438038.112 1600091.371 1897497.089 2086921.82 1635851.339 884370.3144 986541.8283 1495554.667 1204653.3 2397974.014 857411.301 1564256.609 618509.9875 851006.5724 1981901.898 2911761.148 1910845.317 1282320.683 1234071.23 1008655.63 942341.5348 1972993.872 1474100.052 1641415.945 2052537.179 1266851.12 2032405.436 1294703.783 722276.9517 2536306.161 1606988.563 1096515.497 2561841.976 1635343.273 1864266.31 1430890.988 1186852.553 1203672.88 787951.4553 1643408.736 693700.5912 1273285.326 1376378.381 2744508.399 1104518.402 1588979.644 1687368.825 648104.1642 1576389.089 1844573.104 2900442.476 1648002.42 1776598.583 1343762.303 1924530.389 1430122.199 745380.3311 984497.688 831483.8047 1114012.842 1593583.173 1234816.318 1534450.525 1591724.868 1744179.545 1458750.955 1753106.839 1177326.517 1617356.583 563520.4869 2230375.247 1843378.162 1335396.719 1718836.259 1141191.695 1388460.693 1641729.857 1970311.483 1025865.399 757818.1339 512783.1502 743376.5892 1055461.904 1048402.503 2432225.427 1989841.842 1305472.92 1330674.201 1568318.265 717549.9732 1841883.368 2265730.664 2681693.663 1380569.408 2196039.071 2539540.019 2585841.822 1901344.193 923959.4395 1181186.84 1790053.326 1175820.136 1515766.682 1526684.052 1351881.329 958964.2515 930161.7666 2148548.35 1250947.5 1535838.359 1092005.678 1511310.029 1315318.379 1662335.702 1785220.627 1122176.491 2158945.69 1483209.259 0 1342782.113 1328199.383 1131071.959 3155068.128 977130.7388 0 1003769.402 394666.4424 1228339.056 303775.7747 1813671.412 2622074.991 1373651.485 1340287.32 594659.26 1292426.573 1767525.676 1667279.973 1310305.595 986593.4491 933600.3844 2053436.613 1683607.855 0 1641148.101 1726317.826 1492326.072 2291056.513 1552032.743 1864011.357 1605730.106 1467980.379 1065861.337 1554180.506 734867.0602 1576952.703 1480597.463 1583770.908 811523.2586 2828909.6 1083701.801 2159268.1 1231976.225 1534919.959 1715922.75 1742712.365 1323739.78 C02952;C06070;C07159;C10448;C17822;C17823;C17825;C19351;C20271 5-Oxo-12-campholide;()-5-Oxo-12-campholide;Iridotrial;(1S2R3S)-2-Formyl-alpha-(hydroxymethylene)-3-methylcyclopentaneacetaldehyde;2-Oxo-delta3-455-trimethylcyclopentenylacetate;2-Oxo-delta3-455-trimethylcyclopentenylacetic acid;Dihydroconiferyl alcohol;4-Hydroxy-3-methoxy-benzenepropanol;345-Trimethoxytoluene;245-Trimethoxytoluene;(-)-Asarinol B;Bis(23-epoxycyclopentyl)ether;(1R)-223-Trimethyl-5-oxocyclopent-3-enylacetate M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA 183.1016 282 3;3;3;3;3;3;3;3;3 183.1017_206.8 1298507.435 1758874.14 760233.412 1074788.199 1529433.089 1788823.726 1434166.967 1526111.555 1919347.569 1183989.799 1193039.191 1443585.882 1866825.865 1607814.514 1060357.234 1642717.119 0 1338161.795 0 1174397.509 1487077.716 711820.1665 817783.4335 1956762.474 0 0 1988159.479 0 0 1525987.916 1843083.356 1394163.998 2332551.136 0 0 2250199.535 0 1722285.436 1814749.45 0 0 2877680.181 1750650.252 1711916.448 1700378.927 689448.3823 0 0 837837.6735 0 441366.7364 1704607.745 1684823.439 1262119.61 1058781.833 993261.3911 1417492.663 0 1323887.852 1204902.143 816948.6844 1734419.622 1242604.304 1581235.021 1656471.756 2502671.092 1526296.08 1909174.707 0 1610817.881 2177276.481 1282167.4 1657529.37 1129518.653 1208549.256 0 1714061.778 2038875.498 2130899.25 1446735.445 1528035.996 1108854.126 1121706.036 1578229.921 1210429.187 2101229.379 1137329.126 2256422.588 884627.7071 1234677.408 298549.6326 1123079.678 2332844.083 1408500.187 1965712.63 1543831.884 952131.7883 1141416.568 1628700.792 1798978.795 1570728.931 649977.5357 1883310.457 961695.6772 1635036.606 1483013.207 1264077.155 1703445.669 1364789.974 1125337.257 861532.5093 1492759.638 1017918.535 1276622.486 1436905.788 1559298.034 1962988.919 1969775.261 2124846.756 1065044.816 2206705.913 1635899.064 1026231.241 1958252.344 2271152.236 1506844.148 1652761.012 1119713.674 1833477.761 2462570.204 2254751.316 1376896.202 1608179.339 1176922.817 1410366.578 1335092.43 1272966.378 1162134.414 787839.8448 1448657.521 962901.5137 634294.8684 1181734.119 2221782.111 2397981.219 2367804.38 2465936.998 1805400.822 1030150.258 1531605.748 1087774.157 932768.3063 451488.7041 1759301.022 1758636.609 1361945.213 841969.5159 2097797.494 2382303.743 1056747.176 860466.3764 1587329.15 993274.5681 946868.1782 1002568.233 1377376.504 1767534.351 2763980.525 2747629.952 1550696.656 1302792.744 1761723.581 1312522.541 1008385.488 1004885.731 988205.0606 1028038.017 1841002.974 1330347.045 1321070.079 886665.7496 840249.3075 1245427.93 905324.4168 958663.522 1375409.532 1432948.475 1313673.994 2499132.317 2139129.836 1857270.86 C02952;C06070;C07159;C10448;C17822;C17823;C17825;C19351;C20271 5-Oxo-12-campholide;()-5-Oxo-12-campholide;Iridotrial;(1S2R3S)-2-Formyl-alpha-(hydroxymethylene)-3-methylcyclopentaneacetaldehyde;2-Oxo-delta3-455-trimethylcyclopentenylacetate;2-Oxo-delta3-455-trimethylcyclopentenylacetic acid;Dihydroconiferyl alcohol;4-Hydroxy-3-methoxy-benzenepropanol;345-Trimethoxytoluene;245-Trimethoxytoluene;(-)-Asarinol B;Bis(23-epoxycyclopentyl)ether;(1R)-223-Trimethyl-5-oxocyclopent-3-enylacetate M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA 183.1017 206.8 3;3;3;3;3;3;3;3;3 183.1106_85.3 1680510.517 1948805.154 241793.4 329764.4363 4431422.202 3204564.528 0 1407335.316 756476.5422 2749048.469 2835885.238 2349958.557 732635.0709 2333891.616 158667.4987 5077466.496 1478240.079 1507274.202 2743307.278 988938.7398 1843162.768 300768.5073 246560.3876 1203723.557 4738211.564 6005546.041 1771519.5 768055.4147 2967207.694 3750316.891 1964245.661 2500849.508 1139800.291 2859915.168 2284179.355 2508262.449 2938231.867 358596.7836 923453.2808 1909929.743 4252408.512 4685553.827 3191953.156 1935064.289 5250222.369 5341810.798 525615.2343 319656.543 1793541.47 2456121.108 1172573.901 1285825.632 1213388.578 1108123.054 1109569.728 2045954.115 667580.4866 884080.2649 1829451.592 1359283.543 1506929.336 2061477.386 4992621.779 926729.0116 1624243.919 0 1671108.739 6458207.468 6880024.69 1059515.64 1183880.185 617378.2095 1040618.779 1055597.317 2789558.593 1237161.503 1160396.778 766589.1355 1735292.022 1173803.78 840464.6298 620152.1824 3384589.725 7372672.668 1547415.161 3182138.186 2614183.592 2323652.355 1329132.082 3392666.948 953753.8649 1164596.385 3858500.464 3512332.433 1566573.64 1440650.365 2636663.978 2190820.596 964033.4469 886530.5624 303516.1122 322241.7563 1701424.732 1264916.073 2335467.419 812190.5475 1438851.956 692379.3976 788155.0935 5149251.834 1913089.17 649049.8501 4194907.712 3509725.989 1523914.361 1772897.342 467136.4054 1206853.944 3946914.432 2432975.761 403622.0866 265912.274 3553489.635 731576.7139 324722.7007 6303754.915 939909.6745 2079811.313 4316873.296 5451677.624 5354414.967 2542412.977 1862870.786 786207.8064 4176571.739 2448843.636 231506.0976 894714.7351 3332151.922 2390649.297 3332537.312 3323718.317 703466.302 795493.0153 2340148.294 1810989.644 1186452.361 1110761.296 739903.9246 749568.3018 1663902.247 790710.1005 932283.0624 681127.6924 1475102.004 1753802.905 931730.1132 1314327.413 832599.8793 1515538.391 3350627.675 7383503.885 2088378.756 0 0 1429057.36 751870.7367 677200.4352 696251.1947 2827076.676 6903455.904 1162890.554 902564.2482 1100064.863 1582461.611 6145085.211 1690047.089 1889869.541 3898651.637 3456463.523 5342502.613 2869245.029 1604271.76 1783144.399 3755171.37 2259486.94 2307125.711 1159984.06 1170708.872 1932255.946 3332326.923 C15172;C15380 6alpha-Fluoro-11beta17-dihydroxypregn-4-ene-320-dione;6alpha-Fluoro-11beta17-dihydroxyprogesterone;9-Fluoro-11beta16alpha-dihydroxypregn-4-ene-320-dione M+2H;M+2H Multiple NA;NA 183.1106 85.3 4;4 183.1125_33.7 0 0 0 3148825.086 0 0 0 0 37444736.24 0 0 2849423.83 0 0 0 0 0 510257.5488 523867.3027 0 3261847.885 0 0 4981529.469 0 0 39714259.82 1382523.896 1981145.357 0 2651067.588 4066133.773 1474281.367 1366591.284 0 23045915.4 0 0 0 5356367.655 1015740.598 0 3952468.128 0 0 0 1352429.487 2372990.251 0 2248390.144 2171567.535 2292821.966 1808983.745 2117135.464 2647679.411 2480574.33 1956485.069 0 1287015.296 2155033.609 1702229.882 2177365.656 2151267.812 2288708.797 1876540.438 2089154.439 2804731.017 0 11652476.81 1941343.64 1852118.424 0 2397354.022 2294105.757 1525877.505 3013460.922 2354613.357 2146676.935 1915150.631 0 2196717.676 2346175.059 0 2026884.682 2226399.263 67748912.99 1961703.735 2341796.518 0 0 1932743.411 2648367.102 0 2101499.777 2034587.142 2587967.549 2214827.659 0 0 0 0 0 0 8236630.763 0 2464354.752 3671140.914 0 0 54470972.39 2954570.876 0 0 0 4965908.448 3644671.952 3293761.085 6734068.879 8341818.112 3607333.516 0 0 0 0 2697330.153 3814585.826 0 5151233.83 5182151.969 0 0 749918.8802 2485061.714 5657559.017 0 3352256.044 0 5418225.978 0 0 0 0 0 4121611.508 0 0 0 4542201.738 0 0 0 0 3502698.606 0 3785669.988 0 0 0 5489953.288 2880421.914 566003.6129 9213828.311 0 0 0 8095424.235 3761877.293 0 600189.3336 0 0 839179.9634 1393975.956 10289421.58 2762573.689 0 5157257.695 3268721.132 2091657.823 0 3509923.51 0 5284681.651 39669132.56 6135955.479 1464989.931 0 2581807.34 4516956.249 0 0 - - - - - 183.1125 33.7 4 183.138_11.3 814986.7932 372225.0472 517715.9498 168344.8076 348912.0411 366338.6062 253663.7557 205242.7813 155419.8845 245561.0391 265220.2068 240649.4329 200249.5406 486782.0694 234965.087 286576.3755 207873.4015 255463.8949 251555.3968 408789.3151 339775.9518 395514.7576 275222.6168 289982.9212 0 476334.453 387452.659 262259.0666 323576.4917 178615.2175 1092577.363 182927.3083 473574.8105 173619.1893 231365.0079 155088.1698 201747.6323 111846.2041 170914.5007 279200.0063 227717.7401 238611.1601 548729.8718 172407.4156 349378.1538 212140.0956 126910.7462 153277.8762 278118.0512 340171.2417 287310.4772 285622.4565 346815.3239 327970.3808 321871.2639 131404.5563 289162.2503 120676.5906 345130.514 797687.0309 208503.8739 234770.2119 122572.1477 1011520.114 474233.3046 278377.3653 313599.5829 284277.7027 317982.0735 239655.3433 560846.8942 269019.8401 323766.2372 227823.1441 204071.1776 252428.0237 464172.3158 548914.2836 225441.8761 244894.2498 183509.0245 247009.8946 241221.6444 211467.7616 434711.4941 407610.9242 167680.218 229352.6666 119093.3597 154159.9981 199703.2817 139650.2588 461446.0295 192187.0214 467384.8968 298960.5348 287791.5179 170899.33 274330.545 195026.4692 225929.053 275212.8209 244337.0854 228212.4724 586206.9371 236855.8402 250445.7451 225831.1117 296262.3516 262666.6844 232114.4367 245418.9645 319058.3341 339522.8317 248795.8268 194029.5597 279769.403 248523.723 1444888.662 332286.6407 208629.0441 247381.8122 289489.7225 169502.611 224622.4319 256412.5206 239808.5584 224168.9256 243403.4255 346209.184 274726.3323 223006.5015 285426.668 214498.2806 217352.052 302745.5813 242943.8859 243910.2264 213901.3818 267009.6861 294443.4997 311546.8216 260092.0556 224737.0655 241334.1899 235942.2937 359265.1906 548252.7007 265857.0252 305887.4012 426276.8332 325973.7754 327323.7709 420287.0225 423079.3862 258293.4909 271601.4977 481908.8525 567255.6039 460730.5327 696547.5488 559650.1206 676007.7863 0 0 29098.06307 373094.8059 450864.8874 239791.0098 352978.7707 263984.15 238391.8619 186973.388 172491.2325 358533.8371 103509.2575 153461.6345 160394.6624 328744.1052 466363.9887 234174.0792 327885.6335 0 183208.1462 219343.1961 388170.1797 247818.9493 259480.7751 288516.2722 170060.7321 522801.9375 C12294;C14113 Geranyl formate;Decahydro-2-naphthoic acid;Decahydro-2-naphthalenecarboxylic acid M+H;M+H Multiple InChIKey=FQMZVFJYMPNUCT-XFFZJAGNSA-N;NA 183.138 11.3 3;3 183.138_251 1032164.888 1365949.553 660165.4479 848595.731 511839.6625 663237.2747 1137879.678 969420.1009 544510.4541 923133.9141 422331.1803 750688.5687 684755.6601 913089.0456 864853.7565 501670.2901 463047.9365 962965.3241 753966.9901 921073.9896 303154.0933 787196.9549 1235717.611 484456.7311 769419.5709 612791.5618 552257.746 1242264.603 738540.5414 791559.7919 549160.4711 568525.6224 623968.1847 517885.6286 848440.5799 810212.3976 447399.7067 1124885.845 687659.7487 380927.7371 430221.1729 720501.8359 365192.3545 579364.5797 711293.0593 452247.1513 871093.7298 740188.0979 655880.0496 969478.3378 314214.4565 779048.3057 286977.0207 1011053.375 710508.229 768677.9967 700666.2504 770149.9296 941332.708 310207.4074 752199.4304 982042.4138 614088.0854 1478788.538 894222.1598 1001462.672 1412239.717 855254.9194 503791.5813 927673.1462 1015291.821 845912.0748 1136298.43 528020.8572 629363.3878 846764.3609 784146.1816 567048.0434 495608.5167 694808.3366 657488.8286 482430.3848 795580.9164 535162.1697 542247.2637 328405.7652 642221.6018 670506.691 799426.143 764365.9385 609222.5382 500880.9498 808644.437 749170.7709 683877.7054 697495.3362 578170.9358 1212716.707 928423.565 644709.0305 676586.6292 850549.7531 590843.6121 661159.8931 501413.5876 669933.7877 815809.4532 1036736.421 728199.8033 956003.3205 807147.4125 976182.5196 653423.7752 750374.9307 421226.4857 434433.5857 1285248.453 407570.8326 844776.1968 774391.2868 708959.7976 921801.4359 1231134.491 799854.9184 853367.3335 487766.6554 409934.5516 535295.4564 690483.4317 434337.6568 630798.9572 289997.2332 655616.4905 472173.8447 682584.6516 982609.7576 1117253.397 784294.716 544635.8245 410835.4494 648615.9539 304442.3093 732200.7598 661703.6168 556089.2831 806855.2455 482122.3377 383180.0417 607209.0003 750318.9358 505298.9655 845786.9457 779516.7172 783265.2541 535863.1434 840074.9315 1093343.847 584670.9664 805151.0038 832174.6515 436920.8474 808803.2658 865828.2368 0 0 1092160.505 852453.3176 666459.9963 707443.4992 489258.6016 888224.2874 1185006.571 454580.6605 335588.0201 1096866.712 133869.2156 394300.6718 510072.9622 846308.5081 705058.2674 917465.3484 754238.3826 943078.8784 836314.9123 951404.8877 779608.1342 747814.9061 541628.5945 969381.7895 743025.894 554471.573 C12294;C14113 Geranyl formate;Decahydro-2-naphthoic acid;Decahydro-2-naphthalenecarboxylic acid M+H;M+H Multiple InChIKey=FQMZVFJYMPNUCT-XFFZJAGNSA-N;NA 183.138 251 3;3 183.1493_11.4 2906066.107 40761.38901 0 0 0 0 1184318.033 0 0 0 414537.607 0 2066695.84 0 2466780.925 0 0 0 0 0 0 0 256513.2643 0 0 0 0 149239.4578 240182.0101 171951.5049 173148.4055 166546.9523 299248.6106 295620.4309 156542.6644 242375.6109 207083.4395 216051.924 322538.696 248625.5182 282397.8294 224979.1065 223091.0649 1567301.37 267577.6396 293243.0741 158153.6378 179945.2789 237746.62 437300.1134 745364.5973 714664.0334 695520.2995 739236.9415 737599.7363 750952.4499 713771.282 937389.1949 911846.4207 1245269.79 405147.7162 290389.121 1042294.899 570088.7278 1992042.989 505039.4796 1416356.253 637466.2479 369007.5973 170855.3439 0 0 336155.2356 266775.6982 0 85422.59405 381181.3452 419594.866 31726.2667 74529.3957 142758.8854 248678.9451 356649.2189 294046.1392 1005911.572 1533210.293 319198.1494 197090.6678 0 405739.4236 143033.2359 221864.5192 0 157736.9404 0 0 68943.76755 190036.3263 260548.6775 220749.0019 172806.8172 363098.5577 527434.9046 254585.6918 1090471.449 856441.2176 234294.0347 514210.6595 323726.4464 526069.2654 424385.512 248290.0035 472416.6008 329059.3133 320473.6588 296526.8546 567098.0162 469597.3349 369880.9269 391444.7365 362171.4812 328073.1201 0 409989.4752 245324.55 979675.0325 284028.9646 503193.8923 304216.5948 418394.1138 326127.7717 532227.9316 335843.0572 219506.6369 263569.1231 338750.3106 5170264.022 219082.7388 239779.9632 193988.8894 309386.7765 0 110708.7282 342583.2657 50068.84851 257937.6343 269435.3306 0 268674.5666 256617.3247 342478.7511 265525.4497 323756.5228 0 348497.2946 0 319723.0694 0 379954.9269 344267.9094 457012.9676 322322.0572 421527.6641 0 0 303498.2285 325391.711 342478.0903 249825.1312 329081.7055 325840.7353 1036390.007 298294.801 293655.7101 0 311210.9381 252122.1264 271548.4538 0 329343.3885 270784.8813 0 396758.9727 297477.0417 0 0 0 0 279897.694 173055.7018 4686109.407 C00854;C02373;C02893;C08492;C19263 Cyclohexanol;Hexalin;Hexahydrophenol;Cyclohexan-1-ol;4-Methylpentanal;Isocaproaldehyde;Isohexanal;Unsaturated alcohol;3-Hexenol;Leaf alcohol;3-Hexen-1-ol;(3Z)-3-Hexen-1-ol;cis-3-Hexen-1-ol;(3Z)-Hex-3-en-1-ol;Methyl isobutyl ketone M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple InChIKey=ZSIAUFGUXNUGDI-UHFFFAOYSA-N;InChIKey=JGEGJYXHCFUMJF-UHFFFAOYSA-N;NA;InChIKey=UFLHIIWVXFIJGU-ARJAWSKDSA-N;InChIKey=NTIZESTWPVYFNL-UHFFFAOYSA-N 183.1493 11.4 4;4;4;4;4 183.1744_11.1 238030.6322 143276.9758 0 159411.208 83274.83922 0 108880.1782 110067.1737 0 155964.3869 742335.4663 140381.5489 2014239.44 0 102739.5412 59444.1638 0 104113.1686 102254.46 115568.3229 133236.257 0 0 0 160876.4107 0 0 131303.8672 119189.7118 46752.62333 155519.6279 128106.8333 0 115865.1528 138467.215 0 116579.9411 129146.2235 101564.367 134513.2083 119695.2779 74324.03491 155761.3183 130378.9661 0 134687.1282 134285.9302 114586.3392 111424.6075 311386.1105 244913.2384 229900.5728 0 297521.3399 471220.1067 441276.8037 497778.2449 403600.3399 365033.5697 404038.4906 323846.3979 280986.6506 0 1165840.113 475987.7471 380432.3682 314406.6499 0 313498.8375 234694.7224 229328.8761 254214.4388 129137.9021 168658.0003 219584.5232 273760.6643 0 0 0 181625.4621 386718.031 0 249863.4417 0 0 0 0 246968.9457 287301.3234 0 168185.8378 0 0 0 0 0 134809.3535 226005.9102 326960.3393 163363.392 208852.5767 185753.1275 0 335092.6803 0 329014.8312 339047.9752 0 0 357407.2181 314713.5255 236840.4323 272351.362 0 365735.5125 0 0 0 321800.7817 0 0 231370.7523 0 0 0 0 227836.4554 711902.8569 275848.8834 0 431686.1854 386173.9473 0 311550.2776 0 0 0 0 0 358200.3628 287128.5545 0 331094.572 366849.2085 333321.964 0 0 114770.0354 0 97569.29467 356951.8989 0 300604.9682 366868.2456 0 407270.2037 0 324311.3078 331483.105 0 0 0 0 0 0 0 0 202425.1605 371866.297 382425.3843 379882.5709 531904.0283 0 0 0 0 0 0 0 0 0 350388.4378 325836.5788 488932.1501 0 318852.4432 0 329950.5361 0 270940.3759 93659.67998 C16286 Geosmin;(-)-Geosmin;trans-110-Dimethyl-trans-9-decalol M+H Unique InChIKey=JLPUXFOGCDVKGO-UHFFFAOYNA-N 183.1744 11.1 3 183.6123_29.8 0 0 0 0 0 0 13740806.07 22028375.91 34058293.25 6626594.21 2099960.66 0 7836266.33 3647883.624 12450228.54 2162487.66 7679348.166 9598128.887 6741292.22 15485695.94 0 4713196.529 4960477.963 20558977.08 0 0 2915570.701 1689125.594 5369027.688 6009847.705 16324107.25 14965163.19 9723407.876 33943629.39 8747946.738 11718863.8 28712263.17 8359014.293 3259096.653 7881141.507 2138940.511 10592302.4 6489499.804 22364180.56 0 0 0 0 0 0 0 0 0 0 5336281.613 0 0 5485247.04 2173510.774 22227559.38 0 13096479.46 2162438.501 0 8703062.949 875197.5977 13979025.95 3712127.704 0 14334176.79 8085986.007 6747836.526 0 0 8606055.588 17233577.45 5852312.955 18342562 3061629.603 18003966.53 21459375.37 44230739.87 3062630.551 8705187.369 18183763.25 0 12732226.53 13422791.51 5629251.572 13957140.54 8774436.344 4766656.319 0 0 0 0 0 0 0 0 0 0 15536275.39 20139475.72 21376018 2365600.688 11288416.34 3077487.619 4431847.892 22928771.18 0 15697834.12 7340329.085 5960405.696 7271585.723 5196413.857 9191075.888 7131743.754 5475821.582 8506432.906 0 0 21739797.86 33776181.5 0 2926433.945 2316832.956 9505008.9 30263565.29 0 2995626.811 6489561.968 6412805.661 5078320.888 29429645.56 11652258.21 2821290.4 11049560.66 4062648.566 8546601.789 0 0 0 0 0 0 0 0 0 0 12766363.1 17599110.78 26230933.99 13232786.76 5924757.119 18288470.5 7387693.522 7041786.859 12907608.28 9281191.826 4094625.685 9982730.632 0 13696574.92 19322087.95 6831342.286 13652912.41 0 0 13720687.94 0 0 5629802.956 22028582.21 0 7955727.591 2321867.136 0 0 0 0 0 2077659.192 3380035.874 6739047.434 0 0 0 0 0 0 - - - - - 183.6123 29.8 4 183.9449_248.6 2104657.589 921368.1215 1253873.052 1027059.384 910706.2699 1051214.145 1806289.676 1318567.576 698012.6788 1175714.18 1356560.717 1565437.701 2241181.012 1339081.008 1155145.582 1150880.606 925012.5803 1281604.587 672209.9885 1917049.925 989006.7735 1009113.31 1463515.314 808898.909 728240.3642 943444.5825 1091762.515 1963451.731 1282860.878 665810.7648 1489548.448 1605545.528 880842.4435 675373.2144 845352.496 613373.5946 821222.7746 802109.6127 1078496.529 1102872.344 1452602.673 1160203.222 412386.4826 1388309.568 915162.5647 1136207.698 1229592.701 716272.9238 372594.7826 1600771.512 684435.3907 801862.0938 1054189.933 1729179.809 1624917.652 2163628.342 2069710.444 2382668.81 1845189.757 1764829.24 2391898.033 1285664.572 862987.3908 500353.4062 1605370.376 2264615.11 1335113.241 1305897.748 709603.768 725831.8995 1543366.849 852481.5743 2707798.095 2444538.186 971025.9583 679304.2518 694719.5463 862587.1028 1493057.742 971000.9553 861194.8699 1062547.658 944633.397 730671.8981 798524.1969 533035.6577 375377.2478 900705.818 933809.9947 902672.6384 860178.4029 656763.11 484927.774 889987.2358 1384274.615 1079594.397 1540445.829 2091162.924 1308386.16 1982226.671 1943772.668 3119076.709 782203.5794 979465.1813 974356.5092 1050119.311 1184098.661 633160.7618 959960.8476 557378.6436 812069.1468 1295830.709 1036393.031 1117576.332 1403697.054 1060632.713 1279772.63 454201.1284 659688.0906 1049345.461 1948155.585 2088123.897 1090660.698 945342.847 879343.2505 1184052.932 363096.9361 613572.4597 614067.2034 848874.1351 1029597.106 910418.279 673452.2148 1292985.637 751570.0751 829101.3389 613648.1495 921355.0711 696137.8884 679561.0181 657422.5193 716148.3981 1384991.8 1500086.134 2531810.431 1717031.205 2584971.05 1978150.267 1581061.172 1903035.525 660340.2989 1181027.004 665327.2956 1227740.041 1016831.061 959644.9211 620082.492 653090.5089 1388486.883 825323.0147 1306355.515 417162.5414 498302.2469 725760.9256 370068.6152 1124099.843 1491589.043 2484124.307 1691530.729 1348852.349 870676.4094 901770.3539 2031691.843 995190.2826 1031783.036 1058143.637 884683.8462 1005835.082 910745.3087 1043258.865 493547.1846 979799.4357 466912.8526 788874.9126 839401.3431 1351142.187 897294.3503 1068783.109 1200153.795 1430451.415 1572551.315 - - - - - 183.9449 248.6 4 183.9619_281.6 874359.5534 1086819.133 846576.9306 670917.9422 830815.7472 932955.2851 962823.3274 1320497.381 942153.8876 559712.8163 414528.1048 668550.9258 284773.9864 632239.5806 754136.0013 391731.8072 778238.4047 493576.9275 523233.1998 272096.6323 260649.3757 794982.8878 677341.7851 895575.0165 303309.0135 929044.2937 510382.3087 804733.6948 526305.8109 741074.256 971019.6281 732076.8923 738736.0861 778383.782 433009.3308 827018.7682 474506.4085 610136.515 1084708.53 227459.635 309041.9139 991975.4726 479236.0913 957713.1454 850213.4223 898210.8091 840908.3625 703255.7951 858562.4264 694324.8732 657226.2898 1153927.959 438800.2647 983027.132 1008611.049 933727.6565 885760.4148 1048472.133 445411.8792 1128141.154 1012117.589 453134.1674 1132033 1019884.405 715090.844 734555.4629 338083.7441 361040.8985 728772.2752 783639.4828 650213.5688 903287.3696 724423.8424 461274.0803 495646.7911 440338.2587 803206.4432 598679.1004 712823.8919 771140.9028 906147.5429 789670.4444 724983.8474 421950.1996 518812.5784 613695.6383 945987.4398 848902.7827 455972.0768 436687.3633 657832.7973 821570.8021 524950.9087 723846.96 645568.1662 467340.0535 554224.5034 0 735422.7781 1116961.801 738089.6104 0 871799.0321 767054.1084 725695.3979 1063336.707 964440.5668 1140459.578 592864.6243 680656.2497 1168508.362 589088.671 805079.7538 742847.8057 483159.0693 706494.8706 790073.8324 703248.2921 705378.6216 756791.6511 697850.4752 552759.9712 800048.3175 592378.0177 759139.623 696281.359 649087.646 898272.9977 0 0 356689.3465 584102.3789 857389.9642 760371.5836 655791.3173 790195.9592 982718.2523 672261.8105 800871.3669 951990.2805 551688.8664 501551.7537 494456.9913 321473.094 651772.536 903670.3451 582808.5853 392414.5153 653911.7696 632090.4322 944742.5473 712437.3117 611470.4051 1245044.671 738931.2667 639850.1036 878314.941 878884.8085 913793.2644 748964.4875 528757.6133 0 0 0 0 616315.3151 492744.0584 475687.4055 612141.2206 762622.3617 436755.2408 522035.5448 878933.3582 700365.5935 0 0 983748.1287 517019.5265 572501.236 0 745367.6613 751403.8165 711781.8901 1104057.967 495037.4421 0 420871.1828 562882.7604 795820.623 1058293.905 530867.7513 C18448 Methyl iodide M+ACN+H Unique NA 183.9619 281.6 4 183.984_274.2 441119.9335 0 0 0 573846.1208 0 0 0 0 0 0 0 0 0 0 394606.822 0 0 0 610114.0215 0 482140.15 213762.5555 0 0 0 0 0 0 0 0 0 0 0 0 0 0 541901.9832 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 649992.5193 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345349.3126 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 821977.6706 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297849.3193 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 183.984 274.2 4 183.9856_102.2 1629690.607 1145818.934 903913.2327 319172.0058 1866439.212 460888.3893 343525.124 1298014.449 542006.2524 529781.5569 787675.2209 790356.8279 328272.2623 621396.7254 278127.2242 769543.9508 651138.9374 1174391.839 1150709.18 588398.7201 0 102648.7487 681390.6938 922455.5891 682922.7777 576216.5825 1282301.617 631076.4593 299072.2608 787067.5633 658035.3855 650292.6106 2060309.481 1330320.717 825955.9253 1055221.704 495210.7501 632466.3769 1047451.094 1205601.953 870050.7272 985462.4258 1708280.072 694351.7558 506003.3152 309888.4053 456881.7368 1961503.065 280214.516 0 610538.8338 0 1759464.411 616941.2268 852933.1893 582201.2534 1118745.35 1850066.422 244187.3622 0 0 987345.4033 1041126.796 2611144.063 1191232.492 794635.9323 986534.3551 1413564.356 284405.9451 710833.0778 0 2262072.667 0 0 2197664.192 1221982.237 786169.2626 0 555795.1573 932641.8412 678343.4288 1166009.309 463849.5453 916895.7952 478890.3621 1153620.883 323007.5037 397806.0636 986624.9582 1306121.914 493373.2663 929710.264 734502.6356 1062307.648 306108.7457 0 1072189.618 0 832010.9923 559680.2337 98491.82511 142972.9043 1127604.539 1023102.535 561384.8006 615355.8654 890108.9292 1313994.133 648570.815 410876.7083 754550.602 0 1108831.674 1582626.498 647265.4562 1058042.959 0 407913.7628 206245.0503 1155123.824 81006.36305 48167.5004 2025753.877 1052071.809 363329.3765 850075.9579 653158.3875 1108083.927 523194.6309 458782.4174 1103217.179 915745.3203 1288858.536 1194452.094 843576.9584 6064.943842 0 999248.4371 1035548.579 1204707.044 552162.9215 407964.4324 619467.4874 0 0 827692.9177 0 111386.0557 117998.6481 790130.7432 1530993.821 609271.1627 76516.43947 1033432.48 1658736.691 332228.4901 1425864.382 1786737.655 1628983.185 901223.1374 1544674.307 734773.1381 1436912.621 0 1137840.674 282728.9177 275447.5416 537473.3093 716053.7022 1635834.15 731996.527 453814.4522 126153.483 1198225.167 285434.6871 396203.8901 0 150425.375 987768.6974 441920.5166 550756.8905 118894.5081 402250.3234 612593.6376 1177422.603 698147.6054 0 0 0 760620.2045 276882.1814 C05689;C05698 Se-Methyl-L-selenocysteine;Selenohomocysteine M+H;M+H Multiple InChIKey=XDSSPSLGNGIIHP-VKHMYHEASA-N;InChIKey=RCWCGLALNCIQNM-UHFFFAOYSA-N 183.9856 102.2 3;3 183.9885_125.9 3249736.363 5583367.29 1179169.077 0 4637329.851 1971240.53 0 445191.7423 2503671.704 1763046.777 1755088.761 1449566.618 2286232.096 3876677.478 2003439.973 4883997.698 4428726.168 2583062.669 5570197.038 2198727.195 680436.7501 756582.2059 1405293.49 2305597.785 949954.638 2591716.704 691385.6101 1362093.141 1214117.136 1940744.203 3348138.624 515410.3936 3277054.94 4701165.941 1123344.031 2317307.04 1955399.457 1613420.467 3358216.886 3040097.106 5486971.582 4171579.839 3202693.559 5286934.427 2621895.846 1636922.011 0 0 0 400230.5549 858239.0336 1590013.674 3010637.446 1580642.701 1400410.821 2672417.1 4834080.195 4435178.311 3354523.915 472390.488 2740580.223 1347147.161 5580014.35 4593055.376 1766817.162 2770189.391 3972152.357 817064.2583 735569.1231 5081453.511 605777.7228 3485730.483 305557.7337 313133.0038 2508750.248 2429672.889 985166.3712 527047.5135 443924.9693 973840.5997 4924362.385 1965538.376 557599.6723 2820288.173 2185449.123 2000020.913 756369.4332 571903.9736 493905.1955 712726.1201 1022368.524 1048326.668 2616254.287 1299339.084 466373.1289 259530.5407 3568809.761 448216.4276 1247050.091 820010.7303 530787.4586 172926.8978 4508122.575 2519090.048 1405402.983 1916955.042 8647176.179 3736028.732 1060276.029 581772.3265 825629.9134 1346529.691 3966364.218 3781759.096 500586.9587 3505872.398 2553031.839 1379165.827 1631706.13 404913.0038 331944.2127 315582.3715 3797575.948 1301180.24 2071369.52 2269628.932 378685.1248 2368594.852 2212650.346 4009049.601 870674.1128 1526826.502 2103886.223 3167108.189 1169524.265 79647.9951 387217.6792 1352192.647 2879378.708 1392911.722 941107.2562 3862917.794 1964330.228 116815.6559 11428.72401 946357.0754 815648.0585 887928.0874 263133.1918 1882501.979 4897299.039 2677030.872 458579.8692 2245100.437 3067639.168 738122.1515 1765540.527 6113481.572 1919640.366 1475591.939 2935516.207 4467066.272 1708582.895 1081782.576 3758465.503 3273175.716 56585.92121 2995201.589 1638670.12 207863.213 2199391.602 56309.54127 358662.5144 4795151.285 2019953.598 2148315.388 3441596.575 731856.8721 1964253.027 933026.7504 1550442.836 291645.387 1776511.609 291561.6052 4178597.051 2418323.898 605678.0828 1221972.293 837777.8132 1242468.468 483533.5059 C05689;C05698 Se-Methyl-L-selenocysteine;Selenohomocysteine M+H;M+H Multiple InChIKey=XDSSPSLGNGIIHP-VKHMYHEASA-N;InChIKey=RCWCGLALNCIQNM-UHFFFAOYSA-N 183.9885 125.9 3;3 183.9885_265.7 10325210.42 5363353.545 2799964.293 0 0 3489154.784 3434589.834 3105896.888 4952484.165 545096.1084 1236607.312 4449309.768 1945951.396 2985343.977 5812065.928 4485630.99 0 2464281.843 2483572.953 0 0 4320906.533 1266329.035 4765952.755 3505349.266 0 3149106.724 372454.7072 0 2743449.454 5996295.422 6449950.365 3958623.412 4042897.425 2706779.785 0 553397.4299 1540441.816 4824813.37 865544.7636 0 8669425.664 2975529.57 3122972.394 0 590458.3804 0 819797.3471 0 712884.6337 610715.0066 2580052.22 3585925.925 839224.114 1360503.394 1680156.255 3369724.356 1700574.308 1625505.7 746263.9003 801287.5609 1196926.48 2954957.281 11240699.14 1993273.35 2888732.226 3650935.177 973580.5853 1393362.025 12010877.59 1007123.188 5028960.932 692105.9892 973124.4944 908631.5967 738724.0759 4515783.604 1001417.936 907871.8843 2123660.349 5573512.702 5560171.138 1019324.69 800089.2109 4480917.514 6078247.244 1439759.147 589739.7655 768558.3473 2020938.143 729863.0697 1601505.44 856954.6883 2222783.881 614784.5886 799508.9711 5148033.584 450762.4471 1317219.778 1217737.628 654370.904 605425.9268 8308722.003 2085114.243 1283691.296 5957522.215 6173448.239 9549889.064 4575365.07 987500.3289 6913135.141 2570845.687 6045190.325 1236056.338 942090.4399 883226.1967 861505.9801 871594.2435 2968007.444 819830.9736 594738.2806 580048.5895 975483.0307 1978621.971 1906534.35 5786027.512 1609887.205 5494488.402 1437033.208 1189228.641 639620.0044 941839.061 4460191.179 1465175.328 769893.1843 670882.996 2880547.982 897063.5862 1280973.093 4164867.142 1912522.404 2628868.407 1602297.718 698560.0847 934791.9821 1873515.021 899100.9504 731102.9826 1852257.783 2195821.648 5519954.366 1690455.414 1076316.9 4061202.418 3577843.75 1024765.441 5822438.334 9871384.961 3898962.875 1606644.61 675667.7233 1046930.543 1081142.562 3206732.72 3852868.179 2576581.608 812679.08 981120.9244 906230.2699 8278577.242 3229203.316 1270288.594 977361.6198 930925.0374 1042606.217 1925330.794 2591724.169 1185911.333 5866757.524 1116985.48 2339436.088 1052175.183 4359060.875 1020175.364 3532843.901 1256388.121 1024046.237 726042.6932 1047128.779 4715713.594 1213708.928 C05689;C05698 Se-Methyl-L-selenocysteine;Selenohomocysteine M+H;M+H Multiple InChIKey=XDSSPSLGNGIIHP-VKHMYHEASA-N;InChIKey=RCWCGLALNCIQNM-UHFFFAOYSA-N 183.9885 265.7 3;3 183.9886_12.5 2475045.786 1700283.444 1406779.078 1032436.826 1148708.209 972675.7469 1013002.921 1040254.136 789922.4684 994060.0827 861464.4159 940028.0543 874415.8576 836880.617 774382.2445 960029.7331 838389.193 840352.4083 787353.3008 875264.8913 902833.4429 947463.2287 7651624.757 780334.0618 766481.2223 729823.912 828051.9275 802118.7465 719621.6723 903267.592 877553.4995 679905.8792 6361706.313 821155.4551 764193.8401 730738.6198 778134.9454 695051.0082 768417.6426 772266.1401 829129.1565 805587.5605 817533.2265 738769.5889 767605.7366 734977.3084 633885.2053 640190.6115 580409.7423 915132.0167 755366.5996 836737.7117 562561.7369 1016793.306 602999.0153 806154.9527 8439387.061 1034122.666 1019223.481 1072796.752 838457.1398 1212593.07 1225739.162 1135063.95 1371601.872 950487.5983 987505.3778 911348.9383 944385.0174 1321173.732 869202.3313 903409.1027 1040837.104 775217.872 687448.7706 958198.5135 981811.8239 1177652.407 765376.8185 808908.7308 1160108.854 785755.7862 1572520.785 1027711.211 1155254.395 1163801.038 1173758.235 903062.3556 923543.1591 1165369.816 914258.416 1129900.616 1017547.817 1478567.466 955516.2731 610322.7857 966135.8244 668745.0625 0 666238.3182 697293.7471 587668.6598 480276.6518 348631.9451 751238.4112 950436.0208 695915.6976 827693.0693 1511468.168 1538634.636 2567123.536 1613700.826 1231783.856 1545245.662 1564753.675 1054412.772 1498231.531 1680784.886 825506.527 1999722.772 1094617.922 726857.9096 899790.6182 1540122.429 773115.6415 1285575.018 1149053.655 1350535.048 1324918.886 1678380.246 1360027.197 948184.8825 1177796.822 1107337.096 2511181.951 1732699.289 1196249.072 1231236.526 2395441.074 1305353.917 1645882.171 1350440.585 1007274.311 1054548.91 881232.7925 0 657201.353 0 408094.7452 825678.0067 498922.4976 1478140.871 901252.4783 927194.4739 774512.6133 1294067.705 1163220.004 1291825.078 1396948.209 1339408.422 941290.8875 2208922.689 1768008.588 1134121.921 1482259.646 1275724.659 1205192.679 1003182.601 699093.3479 1458970.514 1845473.566 1375256.264 1364356.278 1404403.575 1742296.325 1264925.864 1957794.982 1333693.826 2386717.867 1204384.512 1137347.748 1270928.993 1610814.124 1712076.929 823068.2182 1462346.761 1453198.485 898337.0635 559096.0032 0 893747.8833 C05689;C05698 Se-Methyl-L-selenocysteine;Selenohomocysteine M+H;M+H Multiple InChIKey=XDSSPSLGNGIIHP-VKHMYHEASA-N;InChIKey=RCWCGLALNCIQNM-UHFFFAOYSA-N 183.9886 12.5 3;3 184.0016_20 139870.8201 0 0 0 221899.1332 329149.619 227108.0582 0 0 250956.8432 0 252847.7654 0 191439.6627 0 0 0 0 102239.8521 172080.0671 264018.2132 268324.7751 0 182252.2589 342215.4784 297871.108 336492.79 0 109565.9635 0 0 201189.4946 269279.3945 0 111983.758 0 131598.3497 170788.745 176155.8754 193191.0553 187210.8567 112953.1026 95377.58224 28105.46581 0 314318.8988 0 0 279260.8779 286594.4829 262484.3737 0 252343.7351 235096.3075 123372.8336 0 0 159938.1796 139624.3548 0 165005.1032 253945.745 217268.1481 507232.9799 188770.7714 0 182045.7124 241455.6541 232127.2968 266212.3593 270076.6862 221924.5102 243301.0025 207039.4771 172585.6269 173739.4021 123730.6013 0 0 0 107902.1994 0 0 0 189413.5231 172016.6839 236536.3481 225275.5071 158416.6418 234457.9125 195299.2632 217100.5406 287606.6631 204451.812 0 0 0 0 0 274160.9406 249728.9394 264833.6506 238493.3511 262622.2413 291968.5926 282328.3128 351911.8088 197943.9394 172493.4563 0 0 0 0 0 0 0 0 153498.6596 134559.0398 172164.564 312490.9917 206358.523 0 188269.9271 0 210334.8674 182596.5948 38007.57797 0 0 0 0 0 0 176045.4934 168763.8414 0 183830.4831 198391.1366 280938.5319 287046.5322 0 0 0 0 0 0 0 213311.7488 239683.5005 270396.4471 0 0 243700.1132 227370.6261 0 0 0 0 0 133326.7895 165451.6318 197966.6322 0 342445.6289 237231.916 139773.006 0 219553.5445 108165.0772 68617.89052 0 0 147314.2294 249070.0065 236588.9795 234529.3848 233075.7256 129562.9551 306348.8679 224862.9908 226441.2074 180499.6422 319508.7332 84434.67701 65486.18548 306107.4462 0 0 215993.032 272314.6324 - - - - - 184.0016 20 4 184.0027_254.2 6027959.881 14005371.17 11664709.38 19220600.12 7792441.284 6110696.164 4749810.574 4747224.944 671172.8138 965599.9178 345489.6942 671467.0681 1051154.536 398828.2739 254099.8952 871259.9978 4286634.921 671886.2695 409266.538 1226739.136 688158.0509 1205211.995 640682.7466 782001.3244 1911472.924 1642992.135 810972.8028 944090.8907 1214351.992 861447.2089 1891320.387 641412.8374 782825.8648 1658039.028 607600.3954 1775706.548 1031048.577 1102971.755 693529.8551 598034.5434 500382.7841 549400.8902 432763.9996 502403.7491 1322018.193 299227.6344 7740195.438 1356926.973 452301.0424 0 2667286.039 21891050.81 4292017.134 1633405.684 2327526.662 653603.4879 1163063.757 2016037.617 1338063.309 3201305.462 4471728.92 766406.4632 1365843.531 4295874.492 575144.1186 4751238.843 529308.3574 384438.485 1457676.944 7310287.135 3786469.552 4992711.741 1649294.832 1433955.589 846910.6356 802355.9928 430244.1906 1017304.172 3005423.441 2773368.181 101590.6861 3130048.499 1744301.839 5878972.823 10614997.6 5949883.464 1787023.092 4601241.765 517772.4851 0 1625057.068 0 1430344.481 8267682.908 3500566.674 4967857.497 1787907.682 5428977.191 4707391.177 6274920.958 4886795.403 1942880.195 1119641.052 0 1208788.745 6809378.194 0 13516401.99 0 0 0 0 3854075.525 3570860.459 4565417.472 6730764.884 0 0 0 0 3218363.105 7763607.481 0 0 3594300.207 0 0 0 0 2427644.529 4808469.233 6525425.224 8057853.367 0 0 0 0 0 0 0 0 0 4016021.071 6656224.738 8810356.258 2790428.272 5274794.055 3239648.275 0 304569.8951 5129447.036 0 5699393.128 9127609.422 4781652.794 7390294.089 5755049.089 450928.5908 0 7161559.275 470348.3133 0 2886179.347 2221118.197 0 5378870.259 6126643.761 10586556.43 7140981.704 2795185.011 1676686.061 2448280.077 3701737.023 3434294.431 0 5777069.787 9375366.726 7636636.535 13076473.04 0 0 0 0 2248376.924 0 0 0 0 0 0 0 C00957 Mercaptopyruvate;3-Mercaptopyruvic acid;3-Mercaptopyruvate M+ACN+Na Unique InChIKey=OJOLFAIGOXZBCI-UHFFFAOYSA-N 184.0027 254.2 4 184.0303_112.6 0 8248398.998 5825542.962 6261246.53 68207774.94 75128182.19 0 54769467.02 65156959.55 104353195.4 92600138.34 74842933.13 80626229.32 67728258.26 45211771.28 103894330.3 80183483.12 29258716.53 65575542.72 37962644.93 69340558.4 110616065.4 29665499.47 39845678.55 83206549.59 74418502.93 46915143.2 60106514.01 92175044.98 74226311.09 74325439.19 54063224.94 89661252.22 61201009.11 85007725.15 72434598.88 74261628.58 70878709.06 40545067.69 46584305.47 50585337.89 92246411.43 133913196.6 89108357.27 89289692.38 105007009.2 13187380.65 11874778.72 16905862.59 15551835.45 13212556.82 12789735.66 27947220.9 29780796.18 60410685.41 37003885.74 45274134.03 48918891.19 51050743.13 56028082.66 29838079 43579608.87 73830725.58 97383777.81 64502841.02 44443350.37 50512886.26 58245528.02 66166246.11 60869568.18 45997762.85 72995280.85 28132804.73 28632698.53 59107027.37 96430276.56 66988111.02 40144318.61 70565274.2 82804610.93 56730213.27 58039186.61 98402507.44 120553459.2 74545365.54 144749504.6 95164430.99 75507627.04 57465254.81 121466387.3 60459298.34 85931605.19 104590341.8 97282739.65 15426938.41 15269119.08 18107811.58 10203990.58 11393915.19 11416845.23 19571582.99 17865668.97 91990581.07 38178155.5 86291772.11 49858988.59 59641522.36 76177506.91 80274145.93 70781649.88 76529404.61 44407135.15 121291797.7 81809754.86 51493681.03 65238940.51 55116844.13 61768069.62 79307599.92 60117338.67 18319497.34 16598155.81 68279803.67 57471130.74 98498665.02 108476779.2 58616374.97 84958123.47 124957097.3 122479031.5 117922851.4 73641078.63 109834331 55192580.35 100919512.9 52777171.7 63058522.33 60685663.35 77468748.44 72190067.19 56472464.77 60889245.12 11562629.76 11877577.39 11371160.2 15247865.59 14804765.57 15927213.88 18332091.82 21187470.39 84027259.01 29781023.05 36586918.84 35209966.26 73123546.34 89962358.15 66545995.78 89347376.9 56199861.38 80913833.38 100694345.9 115061118.1 93161736.19 82933715.95 67615183.99 82662984.48 66600505.93 20534847.38 21088329.33 103388011.2 116003795.8 66149145.24 30944290.11 82326934.6 98448408.71 115255164.9 80963992.97 56311959.53 83071298.38 77208283.69 79634892.72 77472380.02 61427336.1 51322018.21 88377169.82 64482915.56 61347162.39 19494315.31 19411209.47 17079408.77 17299999.7 C14688 Bis(2-chloroethyl)ether;22-Dichlorethyl ether;15-Dichloro-3-oxapentane M+ACN+H Unique NA 184.0303 112.6 2 184.0456_114.7 0 0 0 0 2452867.283 2029806.27 726316.873 1258939.425 1194962.197 2444746.644 1434563.916 2181098.011 1656874.35 2050964.498 1101296.307 2004732.391 1967590.721 540976.8996 1703332.5 1211367.1 988287.2445 1434646.749 940535.106 1154482.379 902723.3271 1667886.3 1031015.536 962757.1952 2088600.547 2128976.239 1833400.096 1375812.806 1930699.302 1234959.011 1842121.572 1681990.813 1887835.384 1585534.821 860794.4992 1368029.628 1067920.226 167706.6435 1396192.862 2115107.977 1973798.596 1764994.463 487265.3872 400267.0433 0 0 0 0 1082373.952 922026.782 1264953.767 962197.3629 1088721.845 1259892.888 1286653.347 1387896.552 961704.3513 972016.8056 1669003.297 0 1074457.199 2626407.421 1100592.263 1142781.423 1295847.395 922899.4184 1324707.718 1767773.492 836005.3839 832585.2262 1283111.556 1713446.792 1224146.306 1036783.925 1316425.771 1641950.389 1198968.256 1293845.603 1640109.399 1119177.829 1333180.509 1983706.398 1606035.641 1433337.557 1288639.824 2083069.444 1170388.307 1203018.667 1403003.5 1487772.048 748112.0732 0 0 0 190656.4581 190349.5254 295077.9717 276693.6103 1068319.708 860514.8009 1768962.178 1463186.085 1302443.405 1024807.946 1236907.146 2363905.631 1397028.06 1103080.53 3354831.005 1926638.691 1282086.694 1542176.425 1439625.74 1724839.711 1883835.205 1513687.38 398891.9401 344279.2472 1501214.535 1175756.826 2229405.896 470343.6652 1692209.247 1899825.333 2991795.566 1957894.476 1960262.242 1432298.857 2654616.74 1257296.643 2472436.567 1362346.638 1326228.913 1482358.912 2048832.281 1673008.373 1227776.589 1413645.485 103891.2789 200637.4993 218496.6779 0 393137.8638 255294.0451 364836.1084 342873.1029 1604553.766 717763.1996 659538.4224 722056.2907 1732791.523 1887012.019 1527123.159 2460730.247 1532788.151 1617541.596 1492868.894 1167731.062 2527586.438 2184995.805 2353140.626 1300337.034 1815359.68 429888.1393 369647.5956 1574455.324 786414.8979 1723968.169 858058.9771 2393127.534 926396.0192 1868620.755 2549236.361 1303111.122 2796260.781 1381785.802 2094559.275 1848550.407 1358748.245 1786974.934 1316117.831 2252749.946 1158448.703 360836.0409 317715.7466 0 202830.0337 C10512;C12258;C12367 Pachyrrhizone;Arnottin II;Tetracenomycin F1 M+2H;M+2H;M+2H Multiple NA;NA;NA 184.0456 114.7 4;4;4 184.0561_64 5539679.368 13108810.6 10877596.75 9681559.277 0 0 0 0 0 0 0 0 0 0 0 0 0 1235151.234 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1442702.54 0 18921229.7 0 0 0 0 0 0 0 0 0 0 6978572.728 6493156.064 12359993.24 8096716.131 6730191.26 6550587.18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10009370.22 0 0 1563174.622 0 0 0 16609418.69 0 0 0 0 0 0 0 0 0 6573869.482 13302170.62 0 9025125.349 0 0 0 0 0 3164968.843 3050388.851 6483770.703 7235162.096 3099648.025 3002190.374 0 0 20518425.1 10260660.16 0 0 0 0 0 1701199.33 11178932.58 0 0 0 0 0 0 0 0 0 0 0 0 0 15945153.38 0 0 0 1173412.869 0 0 0 0 0 6177329.309 0 0 0 0 0 0 7408728.777 2288365.958 1488419.902 6401238.736 7062477.005 4128342.955 3091194.47 0 0 0 0 0 0 0 0 0 0 0 13494433.23 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3015696.855 0 7469715.44 10633366.54 C18419 Oxamyl M+H-2H2O Unique NA 184.0561 64 4 184.0605_30 0 0 0 0 2207800.113 0 0 1549196.699 884735.7157 0 742754.3349 10199272.77 40424878.78 1483833.449 1429441.251 2105633.115 6465902.401 1642461.203 764428.1354 1289629.58 758087.2353 344386.6376 5353962.586 3699485.868 0 0 2354892.389 654276.9948 2125103.992 0 540221.8871 110850.7469 2189375.053 3745078.234 0 2936401.458 8263336.869 3180633.951 624229.971 896302.4665 646137.1339 3231858.503 1324021.198 394948.6301 241756.6888 0 0 0 0 194093.8696 0 0 206982.0214 223844.0471 385705.3055 1323041.434 1747376.242 647067.5666 709250.6603 17268289.46 0 2036496.95 231666.2094 0 1901314.678 243073.793 297007.7333 4156149.352 4123348.69 5434963.31 228964.1055 539899.8977 229948.4666 231736.5757 4898600.765 879096.863 2179947.549 2110852.837 232152.6379 2524699.042 3199231.454 1229723.461 3599709.598 4734936.442 245557.5122 39160362.98 409745.6515 236284.5005 1513748.27 1640259.958 1919441.955 2744050.135 245728.1552 250566.7484 252206.0721 0 215130.3228 0 0 0 0 0 837654.0353 1103158.785 36255415.95 0 400981.1378 0 0 5958562.026 0 386015.0668 1076787.026 1250304.508 1836946.393 2250311.922 825527.0978 1346896.586 1418158.43 2288097.497 0 0 2653604.343 5567789.195 12462685.37 2810873.103 938397.3134 922314.6314 16435384.95 12798432.3 799394.1425 3550029.733 12087920.13 0 6993435.958 906730.0701 663862.3352 1058574.461 0 570383.6084 0 0 0 0 0 0 0 0 0 0 0 456125.2632 0 0 3631735.94 2076395.024 0 5648110.813 13309150.25 21758802.46 0 784181.4986 0 5531161.854 0 5503221.134 0 0 0 1578184.042 5913044.331 1050745.562 2051716.874 9176751.799 3520789.813 6986367.267 4638859.527 7227531.124 4433523.77 3191237.185 13768173.9 3169264.774 937975.5528 0 0 0 0 0 0 0 0 C00847;C04447;C04773;C11466;C12026 4-Pyridoxate;4-Pyridoxic acid;3-Carboxy-4-methoxy-N-methyl-2-pyridone;3-Hydroxy-4-hydroxymethyl-2-methylpyridine-5-carboxylate;5-Pyridoxate;5-Pyridoxic acid;5-Methoxy-3-hydroxyanthranilate;5-Methoxy-3-hydroxyanthranilic acid;35-Dihydroxy-phenylglycine;L-35-Dihydroxyphenylglycine;(S)-35-Dihydroxyphenylglycine M+H;M+H;M+H;M+H;M+H Multiple InChIKey=HXACOUQIXZGNBF-UHFFFAOYSA-N;NA;NA;NA;NA 184.0605 30 2;2;2;2;2 184.0733_37.4 9540879.473 27106815.99 36504488.92 42606316.89 668383.6975 609253.8941 547369.83 1345633.061 2600291.696 930671.035 608604.7205 2556858.658 3291708.858 702959.211 1840546.003 2219541.205 1519053.803 1059935.939 1397627.398 1547332.963 1873919.428 0 315119.2339 3739935.159 473234.8342 566093.3032 2568613.256 951385.8611 636619.7417 5703089.723 1654322.847 1079923.381 1029029.145 1180102.672 4308262.875 67614.92019 3146079.393 1246060.831 540724.2518 1859906.618 1442186.319 1566425.715 1262592.412 2512422.639 1514093.899 1757233.767 42653761.86 39952378.3 42325791.96 33205902.89 47061418.29 44056899.61 1638571.439 1508525.589 2130098.453 1042483.271 1342084.48 625353.9907 502477.9974 1982474.752 1715695.729 1573743.196 3249353.368 541512.6564 375208.4595 2107315.268 3269440.887 1595493.864 2173350.007 2176716.71 2796495.357 2109092.454 1225774.26 1310281.121 1837423.997 3524869.057 2333753.289 1974080.033 1040823.962 2674630.844 2517404.257 1944629.225 1589507.797 2059585.685 1974354.191 3039899.133 1469754.737 1479523.586 1921706.79 2385039.917 1751969.103 2547234.412 1063238.82 1139297.199 38148512.06 38283162.17 32322889.25 33936294.71 41805249.95 41110760.49 1180580.737 869660.4809 1757981.447 1759234.959 2722135.959 1100392.793 3672015.323 1220914.913 1384215.205 3602935.458 1513372.85 2027739.665 1391872.186 0 0 749953.6158 2128259.955 0 3682710.161 1120120.245 951220.3161 914650.6157 5220365.589 3075410.901 2173029.09 1624532.039 3115656.835 494600.1509 2706217.497 5364169.669 1228198.047 3329112.385 3494702.247 3334854.629 1725605.615 1519636.472 687278.0081 2226068.963 0 1336599.273 670368.988 704464.7549 39171184.43 39564342.49 35807013.09 30158772 34093017.53 35638628.18 769010.6351 713182.7485 1458763.11 2030426.184 5036244.205 705861.3772 2180497.458 2240256.659 1531394.599 1078422.591 1785024.15 4325085.711 1623084.637 34025.56996 1145811.634 1255549.228 0 1269930.89 0 688784.8896 655523.8247 1773026.933 1768561.133 251834.6309 896510.7474 2021070.327 2638409.69 0 804711.5206 1448451.808 0 1111803.781 682565.4735 0 988024.0699 771296.8277 2186870.155 1100804.365 1080345.285 36892700.14 37262671.37 36133609.89 37144045.23 C16403 4-Amino-2-hydroxylamino-6-nitrotoluene M+H Unique NA 184.0733 37.4 3 184.0734_263.1 420864.6514 0 177947.6221 357967.5833 205781.3763 290932.9237 268696.7675 227435.624 286100.767 0 0 0 0 790420.0879 568931.9927 0 607470.0458 445078.29 802945.2169 319798.8106 0 0 0 168183.3372 646010.2131 68999.23565 0 0 0 0 0 0 170359.4537 0 0 0 0 0 583647.9371 193975.3776 0 0 385375.7792 460291.2729 0 226471.5484 146979.817 274003.814 263592.8857 334836.0992 493402.3495 320881.0378 209755.1501 307742.5417 271143.5466 427793.974 452822.3148 527107.0942 797772.899 1906932.101 570505.2088 0 248094.7307 309256.4294 0 0 0 133988.6741 1778915.416 508443.0666 445315.6715 667107.7037 167574.8559 167091.5362 0 0 0 0 0 512538.5885 0 419451.0426 0 0 0 0 0 0 350409.3293 0 1088974.348 0 340614.6254 164225.623 464866.3141 263994.6323 0 191337.5874 131922.2916 0 167017.9511 0 0 474573.6082 377897.4167 371775.6141 291906.2796 379419.0326 1497203.954 0 1674896.734 398570.3273 1182361.685 0 331228.9034 0 585381.6313 0 443627.1679 730932.1549 175708.991 165512.7505 949929.9455 0 416142.3242 0 0 0 0 0 0 0 0 145742.2306 0 1100540.515 1199918.863 0 0 1033311.947 132725.734 14573.87337 233096.3015 424752.4271 429695.285 335386.2775 285927.4494 229248.3584 0 0 0 597822.6792 288331.5673 264970.305 1776046.365 0 0 0 75599.1784 0 0 0 0 0 0 0 0 94337.38882 448590.0942 0 0 599832.1563 0 0 0 0 0 0 0 0 0 0 1218868.926 0 0 286361.3634 375970.7333 354177.6704 537170.9981 302136.6314 318869.183 C16403 4-Amino-2-hydroxylamino-6-nitrotoluene M+H Unique NA 184.0734 263.1 3 184.0816_53.5 10813439.65 6000468.064 8962436.201 7327197.927 20550795.79 23016592.26 8198964.204 8804865.143 9419627.082 11007869.89 10949598.05 6378689.427 8515728.996 11735018.55 8825216.221 10144464.9 10836353.36 9488489.061 8825083.718 9744274.448 8907559.322 12818490.98 10699336.99 11638303.72 22303264.33 19563743.26 7991528.848 11122907.06 10331620.29 6849488.882 9964405.233 8195508.243 10240489.24 8774527.373 9175619.704 10977756.32 11595243.7 10286191.15 6961223.58 9179142.499 6159767.102 12587853.59 11566878.33 10735766.41 17906344.33 22559132.49 6563947.028 5248911.632 4626302.868 8589864.275 21398531.79 21985014.92 20127456.35 14462058.64 8714790.249 8279801.825 7572170.45 7557683.513 7578191.5 8308183.725 7978951.665 8769272.949 10860268.38 8498760.776 7903588.872 7267078.447 6847888.503 8409458.938 8043991.875 7954119.145 8128232.636 7556300.78 21146073.73 20235926.43 7500137.717 8465360.24 9512353.496 7495894.506 7305604.132 7135809.972 7659248.416 8525575.396 8069007.298 7690727.364 8404973.132 8816779.555 7848701.483 8029999.436 8315382.152 10125114.59 9493308.195 9604590.563 22212388.56 17059504.06 20761763.98 20820985.49 7955131.963 7160013.499 12192283.61 11365315.99 21364406.07 24093542.91 6936954.838 6823945.327 7299878.446 7754549.122 7913762.674 9076194.905 8403922.114 8334276.406 7653492.696 7970611.157 9679532.619 8307290.073 8318975.163 8012131.957 7221640.213 7553937.833 9202889.848 8167794.968 25884914.16 20032403.75 8927229.187 7719352.51 8088122.417 8965567.001 7684883.502 9008248.9 9405647.718 8649855.439 9225197.836 8609204.566 9220603.056 8587023.885 10424762.71 9325375.848 8662342.559 9905211.832 9885104.285 13278175.03 23690391.15 21437313.76 12305249.71 12300247.87 7372112.39 7163725.152 6843955.497 5200022.903 17114601.36 21262155.83 9921217.259 8101828.014 8030609.976 7327110.29 9513066.974 9935011.941 10037240.84 9421019.075 7719472.87 8223048.67 11063206.75 10927327.11 8221681.937 7952388.597 7459992.827 9893826.303 9057781.882 14116903.64 21488798.96 9955286.956 12371274.47 11239108.76 10640910.01 9039622.585 10613357.92 13647312.11 10565381.33 8579452.199 9013996.733 10393962.75 10127087.21 9638929.086 8905071.237 8793476.34 9217360.747 24852245.63 26555121.68 5882142.927 6400923.241 7530553.124 7714807.341 C01464;C03113;C06354;C06711;C08399;C14460;C16918 Xanthan;Xanthene;Diisopropyl phosphate;Benzophenone;Diphenyl ketone;Fluoren-9-ol;9-Fluorenol;9-Hydroxyfluorene;Diphenylene carbinol;Carlina oxide;2-Hydroxyfluorene;Fluoren-2-ol;Atractylodin M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2] Multiple InChIKey=KCOUXTVJDWNYJS-UHFFFAOYNA-N;NA;InChIKey=RWCCWEUUXYIKHB-UHFFFAOYSA-N;InChIKey=AFMVESZOYKHDBJ-UHFFFAOYSA-N;NA;InChIKey=ZDOIAPGLORMKTR-UHFFFAOYSA-N;NA 184.0816 53.5 2;2;2;2;2;2;2 184.0945_65.5 318949699.1 236146521 182123688.3 189857447.6 89621696.9 72913428.37 11317210.35 11030235.16 80234588.55 34431700.63 36194722.48 39053968.97 21228461.46 39699660.34 14487957.4 34513605.85 16296947.86 5754637.92 38682869.72 25062361.58 31879574.76 32701707.05 15587406.05 41244835.64 67329391.92 92150765.88 44873179.2 59377686.13 25048410.48 26674137.95 18140797.72 42317009.17 35655254.77 75597926.82 66117474.74 43519724.13 77419096.97 42274486.5 29345934.99 66905540.48 28676203.47 32891061 27955003.9 50522685.14 93324803.01 64299965.74 161460675.1 193397603.5 210713187.3 263457532.4 180381600.1 186000667.3 26759632.45 26640403.93 41639000.28 22700921.02 43411070.27 19554496.43 29053389.14 40002425.28 29408528.84 27074949.52 141797363.3 40484167.85 37178578.39 10652977.98 31061616.43 47752315.05 51937250.3 31231153.78 26394041.35 22478240.79 25417014.24 21184913.68 49102375.63 256717868.3 50504898.88 17638510.83 34893400.7 57003136.85 48961770.74 32976264.45 34385696.8 63164373.47 43365635.09 60032257.77 4397635.069 22910045.27 27053886.25 47741876.62 28163739.93 39741792.74 103465256.3 93446075.25 177608408.9 172212005.4 224024097.3 254251526.7 195602904.8 182753489.7 13918713.43 14950292.38 144187024.4 76906176.8 20789216.4 33982690.11 37053836.81 29774276 50756697.56 137872571.5 80705591.36 0 101362387.2 20993760.6 7874738.767 9101581.235 9928395.297 43986631.89 43049799.96 53267991.56 9323842.502 12839791.54 28521478.68 23025728.28 19035093.83 90822997.66 19862015.41 83507452.13 113096350.4 40288508.51 49370516.88 28957018.75 34952615.23 14849030.06 54524835.92 28368738.39 2855488.215 15762700.78 76209137.04 24513021.34 123183288.6 105976155 186541280.4 138414332 247578084.4 131871438.6 178010129.7 154686220.3 16577307.17 16970785.88 53815570.58 12172571.77 28999839.97 11970928.13 47105553.6 25470951.77 35465992.79 29369059.88 16433053.47 44004942.33 74931231.59 59449980.57 33654903.2 29421025.41 13162617.49 103615956.4 32864333.29 21656592.32 20043839.28 29154529.06 24315322.99 42874300.21 19544920.96 49132236.01 59176870.37 65255032.43 32994461.52 42056439.01 41363884.05 47835111.06 66882451.47 37536848.14 51469854.64 221976029 34016079.99 77918819.05 66483697.86 165534963.4 138199472.2 196160295.2 341605817.5 C00318;C15025 L-Carnitine;L-gamma-Trimethyl-beta-hydroxybutyrobetaine;Vitamin BT;3-Carboxy-2-hydroxy-NNN-trimethyl-1-propanaminium hydroxide inner salt;Levocarnitine;(R)-Carnitine;(S)-Carnitine;D-Carnitine M+Na;M+Na Multiple NA;InChIKey=PHIQHXFUZVPYII-ZCFIWIBFSA-N 184.0945 65.5 2;2 184.1141_30.3 0 0 0 0 0 0 3447737.422 5315690.737 5889587.285 0 949526.513 0 2105304.855 1560383.197 2545950.586 3080911.207 1843750.858 1964602.52 2876259.852 3905791.95 0 10253484.72 1682111.135 4179667.127 1555450.357 0 1142581.947 0 2319457.97 8862996.24 3471406.509 2967039.223 2671725.929 6793431.997 0 2897649.939 6887128.021 1660333.288 0 0 965002.7342 2879134.231 2061462.627 4809309.261 0 0 0 0 0 0 0 0 0 0 3474473.55 0 0 5667104.307 0 4713619.065 0 2397807.136 0 0 2046184.895 0 3776106.933 0 0 2938786.924 1382070.169 1339290.854 0 0 4483492.206 4644879.041 791564.1476 3798500.148 0 5217983.047 5809146.451 11194650.34 8182431.003 4680026.932 4348246.97 0 2969093.009 2389147.016 1470404.834 2254888.289 1070764.151 9063176.152 0 0 0 0 0 0 0 0 0 0 2664193.106 4475900.504 4352302.47 0 2936219.383 0 2780825.694 7398086.116 0 1879509.539 2786310.945 6843936.393 0 2724792.089 1513400.135 0 0 159183.1383 0 0 4270474.748 8346170.519 0 0 0 0 7430377.527 0 0 7515177.044 11665395.39 5215370.62 6163058.51 1822087.681 0 1265879.192 0 2250584.027 0 0 0 0 0 0 0 1353248.255 0 0 3078134.015 2766477.35 3062649.745 1822870.108 5451621.457 1909271.7 8788624.291 5366585.248 4487788.39 1868718.434 0 3469677.489 0 1868848.66 0 6205927.874 0 0 0 2634925.21 0 0 2248077.166 0 0 0 0 0 0 0 0 0 0 0 1938978.207 0 0 0 0 0 0 C17974 Fortimicin KK1 M+2H Unique NA 184.1141 30.3 4 184.1332_13.2 995657.2512 0 0 42391.67414 767153.5349 214688.6567 2653283.154 7410.03799 2423995.24 0 0 0 39347.46318 515085.2493 86935.67555 569817.8079 64352.31024 0 0 0 0 197273.3789 982762.5466 2750852.084 39155.1953 63214.01153 990133.6048 2037904.218 162607.9369 76436.75617 1851155.799 2346471.193 0 5075848.889 0 16010.15266 9224698.019 0 0 243014.9085 0 44005.08408 43403.67746 2130013.834 41633.35507 0 0 0 2032701.504 679624.5363 556061.7386 423426.2238 518933.1623 738215.73 439820.1365 488156.4226 554046.6474 434392.7956 0 428928.6032 7185908.108 2136623.074 801355.6998 500356.4567 494472.7429 447125.3094 2760952.06 492459.788 439471.3809 991366.5708 412813.2143 434588.5367 423564.8181 389457.8104 422959.9703 2336234.335 500372.2121 1122406.516 538650.934 449587.9613 1521946.817 4325462.897 466185.8933 409711.8004 401774.8084 413240.7469 397522.982 384089.2186 379064.175 398250.6687 405347.5497 393587.3321 458178.6696 520219.7657 431266.2799 447387.5437 352888.1508 911139.2066 476750.4909 422020.9735 421592.0073 474970.3975 985357.9134 2152296.199 408530.6263 405723.7459 425222.2354 406755.7642 510380.4519 393120.1032 442634.8914 461263.8234 439401.9511 429023.0619 444927.0705 434134.037 420355.0967 394514.5339 0 383055.9635 500738.594 520329.7937 1556426.417 4504184.699 372822.9693 416979.8943 6876239.261 1200927.809 4249480.794 477852.5504 445481.2971 407602.0714 389595.3729 449716.6116 398491.19 402741.9078 415256.9091 389896.1724 469022.5604 408833.4602 425784.8903 478341.6765 450065.3646 475720.2164 872345.6669 2143036.991 348775.7639 353355.2348 477366.7598 361625.4085 335452.0661 406920.634 300884.6572 352143.6931 342868.6833 482480.2741 438485.2715 487816.7955 407737.0226 333451.5226 321734.5195 353050.7192 320416.0387 312527.3246 387344.2597 339011.0512 344632.5262 539256.4542 501330.245 336095.6568 367147.7692 423297.3123 366710.8839 321546.724 0 1439390.817 241114.8346 286346.1574 250614.1557 326668.7152 319103.4266 11876576.27 354830.8638 3879002.069 347925.4677 701933.6332 360251.828 253608.4503 291654.6399 1200527.361 1826917.215 C12452;C12453 Acetyltropine;3-Acetyltropine;Acetylpseudotropine M+H;M+H Multiple NA;NA 184.1332 13.2 3;3 184.1698_12.7 83323.21927 3023962.715 0 82308.78369 0 286664.2812 1084657.582 52349.53005 0 0 759768.1752 99324.71768 73306.08908 1553726.041 97134.81025 73435.17372 923719.6017 2262.368692 216768.9609 0 1658433.779 49328.87993 48444.57467 0 47422.23832 73335.83316 42540.95695 112310.7944 97284.92487 56694.72096 1378684.026 56080.55231 0 0 0 4562182.49 0 0 0 0 0 1098292.683 39586.30149 247291.2606 89953.24304 0 59243.41629 34568.96422 2954739.541 2891834.115 0 30526.83821 0 0 3255816.787 1806338.007 950683.6618 52473.61719 3005620.105 0 0 577007.6769 1126785.841 1476149.842 67359.39121 221687.0589 889338.1137 101468.3215 148578.4487 884877.9347 98602.54412 35617.42566 87774.92681 111655.3625 82374.21907 615854.643 65985.55441 282028.7245 0 76068.57016 100673.4672 0 0 48532.78216 47309.7037 65797.25312 0 44469.15044 0 1608266.562 41619.79804 81982.75575 0 91674.30818 86832.83376 0 3284265.729 4035138.493 259465.1512 310238.7229 305893.0212 323124.24 313962.914 0 358669.4487 309829.4355 170371.2285 295746.3735 346388.3886 244800.6412 284490.4269 254469.5162 352369.8867 244157.7459 275597.0867 188262.9377 271908.627 158069.0543 0 188543.9168 281719.0743 356122.7712 219324.1207 1569033.179 285575.9049 283216.0053 0 269259.6276 0 784189.5465 239063.8494 278480.5061 287431.7745 183763.2118 181989.9035 306760.8623 308240.4689 330122.7309 0 748343.5981 0 364523.9919 318281.5464 343410.4974 5392952.363 3365117.534 233339.8386 203295.2028 229306.8069 271719.0918 258247.8751 225176.2725 225015.3426 233319.5959 189152.6014 230689.7245 211367.3392 267910.0799 4485756.842 209096.7767 204275.2896 174112.9084 138901.3092 250673.0358 183602.7124 1087831.103 172117.3101 158348.3561 240669.5719 601725.9464 191648.8706 248504.3619 173890.9129 205708.4767 0 186421.5162 202469.9731 2481652.138 222087.734 237095.882 214632.327 185389.473 234288.5491 239035.4754 482754.8836 0 0 203877.1821 152407.6133 3395014.06 211085.2901 C09989 Tecostanine M+H Unique NA 184.1698 12.7 3 184.4854_289.3 2397663.106 1590438.908 2198886.501 1221101.443 1571784.994 1496038.451 2360023.209 2373615.122 1715160.393 1939363.967 1535893.774 1843295.805 1474133.372 1602216.984 1820565.463 1513684.435 2191790.92 1878733.089 1682077.852 1659183.111 1517536.759 2065285.588 1855792.818 2089012.137 1888092.081 1895900.055 1665662.538 1591595.423 1614909.475 1473095.18 2030540.523 1778830.326 2074759.904 2015704.035 1859775.46 1387282.977 1363747.546 2014676.476 1990094.401 1991114.326 1837397.089 1516299.271 1531114.221 1800824.555 1345891.905 1356506.65 1012632.142 1345864.096 1168842.621 1428858.853 1392759.923 1402976.551 1811919.134 1616563.783 1884523.664 1809990.881 2182028.223 2022887.276 1697427.568 1520281.003 1783112.153 2440605.904 2391325.503 2053292.153 1748654.297 1927437.25 1959219.45 2333215.504 1538698.647 2694045.482 2026008.094 1864666.441 1546976.98 1651833.641 1452678.684 1552689.107 1790833.198 1529580.865 1492754.28 1764710.91 1814936.527 1754424.663 1801948.182 1634657.429 1749551.314 1780780.577 2110942.264 1642835.351 1547045.261 1331306.525 1173306.598 1510359.922 1811940.89 1559938.883 1312554.508 1161050.259 1842031.811 1663104.798 1811657.644 1409048.236 1670647.731 1473245.488 1905878.711 1683336.148 1937028.815 2246384.12 1681590.44 2671122.303 2145963.527 1247691.759 1912225.772 1832972.314 1838124.262 1497428.731 1730767.229 1924113.011 1684976.908 1676633.558 1622861.881 1915364.699 1888933.825 1411028.556 2071455.535 1568883.351 1603058.688 1428084.474 1793910.82 1684729.368 1583166.518 1674096.939 1424781.28 1752517.279 1618527.081 1744751.522 2003296.124 1449589.266 1388862.516 1842465.146 1745913.173 1778185.761 1059146.578 1878498.364 1387157.115 1211294.647 1318182.457 1916025.377 1290572.916 1360799.874 1632137.695 1719170.493 2041794.629 2072488.768 1824338.223 2331636.164 1909832.03 1893333.833 1418234.363 2417830.928 1887860.136 1644628.753 1499377.563 1194621.605 1864903.008 2197191.397 2485833.516 1193516.429 1051936.697 1648070.064 1612654.589 1404350.737 2011832.212 1540980.154 1447246.983 1521999.789 1709428.356 1424521.95 1731772.925 1620708.198 2213435.302 1701107.604 1503292.019 1349004.322 1958362.026 1675688.168 1946252.211 1951090.373 1665328.799 1040000.953 1391735.843 1730172.406 1250448.955 - - - - - 184.4854 289.3 4 184.889_17.6 0 0 0 0 0 0 441674.5356 472157.6199 495861.7549 537946.4473 560995.0255 670119.789 619857.0347 605940.8212 649196.4298 689886.6729 668118.8219 771024.3713 796902.7642 761283.9846 846030.7045 883178.7152 884357.4537 981324.1832 944448.1427 989310.3015 919387.7666 927414.8008 951364.1302 919007.4896 893863.4767 970829.8611 1006292.498 1004618.558 1094026.68 1113730.084 1084424.384 1094886.214 1119609.937 1337467.453 1109388.788 1120065.427 1114389.852 1132021.288 1194905.99 1190259.932 1153678.125 1113234.58 1002160.295 615282.6136 753011.6061 894135.9358 1205606.703 1007226.214 829406.9749 838045.7368 1117456.545 925670.703 1041429.434 1243687.961 1143588.686 1181895.998 1127336.052 804727.7519 628534.7963 610111.7072 841349.8593 956491.0501 946924.8449 773449.3488 861987.5943 833260.6513 1047819.557 1022163.884 973365.7566 950332.0796 1006385.453 858804.7136 946539.5906 836733.0393 860587.0815 863298.0256 779219.6656 974073.9448 971624.1804 996952.9535 1015830.983 1047004.291 1013026.558 1032697.757 1142288.453 1086115.538 1006088.58 1018463.176 907252.1463 954986.8585 871132.2859 1464764.213 819458.8662 817023.6259 976338.9604 1055719.77 961744.8029 1027341.967 1079026.47 1073063.989 1049491.851 1004976.646 1025148.707 1021969.623 910112.77 933291.0724 963059.0302 1023423.359 982314.4043 952469.2843 950377.2617 951258.1458 894508.0958 1026770.966 1233304.036 1029614.24 1003237.1 1052728.344 792360.722 772765.834 960687.3716 812862.4206 825562.0908 635268.8947 691868.9412 802017.1134 815435.3184 753672.192 776664.6877 859852.9904 906600.9621 920842.6425 700303.7 899093.3848 1080524.652 1126229.39 890496.8939 929405.182 702796.9664 825160.863 841060.0503 877195.1758 959877.0233 1001152.076 877142.7025 916981.3268 947747.652 953448.2623 914877.7056 871745.5443 933009.1295 898626.389 890523.8412 889413.4168 911576.3534 1086188.3 937761.2011 852168.9833 882388.693 929403.6554 939102.508 915699.6385 988885.8279 1057758.712 924321.7836 896666.1204 955702.3814 939347.9044 965974.1978 900774.2217 967282.9043 938345.3294 1798442.819 944889.0852 938102.6125 873388.9635 928665.6798 932571.9264 907432.5255 963455.4793 983892.8257 914026.0751 890961.4909 866442.6147 896715.021 - - - - - 184.889 17.6 4 184.9439_46.6 0 0 0 0 0 130536.0985 0 0 0 254331.9722 1455057.807 0 156432.3455 0 430854.3053 0 0 0 0 0 0 477062.9195 0 250592.992 0 0 0 0 0 0 0 0 237596.167 699756.4409 0 0 0 0 181804.3915 0 439599.7046 2016388.505 677578.0622 1506917.955 498341.6398 0 0 0 0 0 0 0 0 235021.0345 305413.0283 538278.3345 0 177494.2451 937199.07 390106.6039 0 1011145.48 519089.7022 885200.5273 832889.6696 643669.1594 987618.6568 240580.2411 0 806242.4125 261564.277 1483709.001 0 0 0 733720.9737 551971.581 690289.9098 0 3301420.734 2237782.379 3113310.436 487227.0567 389805.9668 244397.0017 47750.99921 0 921224.2947 0 252306.4464 0 0 929795.8471 465071.1606 0 0 0 0 0 0 126818.0163 188229.158 1211665.579 398138.2699 0 401679.1609 0 740883.9647 444784.2382 0 2817924.649 247054.6188 765824.2676 415527.4528 404791.6728 128973.6272 459257.4374 782275.9016 506642.5475 509916.2652 0 0 3565008.114 0 3067013.533 1116756.136 310448.7045 409396.1838 948133.5567 909871.9809 1115366.158 393580.1666 0 1984550.614 913028.8338 401210.1986 1069508.558 765074.2285 1461663.266 558915.312 219007.8163 322791.6574 0 0 0 0 0 0 285970.0115 351192.617 308122.1685 3307635.899 904837.8433 396301.0459 856355.6131 596394.3203 1857719.691 0 0 1588562.394 988010.9527 814884.1258 0 0 0 1167362.041 0 731653.1437 109325.0405 775717.3761 0 0 0 383033.7146 583882.2739 2957873.257 441243.9948 1409482.923 587640.7256 372688.0537 335524.2442 1432804.065 425801.6875 377900.6717 382891.7455 484285.733 457236.9976 0 0 0 0 C06550 Arsonoacetate M+H Unique NA 184.9439 46.6 3 184.9464_135.9 0 0 0 0 0 0 0 0 0 0 378487.2174 0 372212.5936 0 208312.4501 0 560896.287 385098.0708 0 0 0 0 243040.2162 675416.5682 0 277339.6304 0 334545.5619 557429.8958 0 0 0 0 356971.5135 502768.1352 0 236433.0211 0 0 0 311784.3783 0 310080.2827 0 271823.9345 360411.299 0 0 0 0 0 0 0 235324.0141 210939.6571 637272.2269 0 495022.605 203487.132 118837.7295 410718.5389 1226774.176 856657.2279 0 637791.4141 752457.8824 410603.2296 441533.8993 391866.3646 677118.3707 321581.5371 309619.5336 285210.6364 343170.3841 234717.6058 1035553.31 166879.1083 336878.6387 546072.668 820254.0998 263735.3247 568603.5028 244495.2383 339224.4427 542911.4207 539200.8284 457658.8622 210697.2121 204239.3031 545189.2218 342817.9517 339388.8322 734101.8335 726924.8679 0 0 0 0 0 0 320561.8261 144529.1494 0 511743.892 235753.5223 445603.9299 540528.7623 208907.0581 356652.2599 287432.2018 433030.9825 273067.0111 0 612077.4849 406947.363 366984.5351 326133.317 341901.5971 403353.6723 981511.9141 181844.8473 140926.9908 243268.2054 360132.1867 572168.0413 348614.0415 306917.1408 964256.2341 935907.6433 537513.0957 626201.5253 825374.6841 1250915.385 378263.0027 696757.6662 253198.0726 317406.6238 265933.014 330692.345 518141.5525 178624.4792 648968.6847 0 0 0 0 0 0 609999.1815 333215.3098 357398.057 248975.2285 262786.1237 259857.7217 430419.4502 645102.5158 325181.4026 321913.4801 284363.0587 262682.4233 804547.1404 631085.1269 0 1134499.98 0 355110.2996 229817.2636 250440.6388 289277.7915 861288.4811 511679.7329 376052.6366 0 214281.556 108610.5668 562308.1932 708635.7779 512083.0457 986129.3774 482009.9356 485308.3938 271441.0239 801563.4114 272564.7974 301417.6896 319591.2567 292754.6264 0 0 0 246786.183 - - - - - 184.9464 135.9 4 184.961_285.6 0 0 0 0 453172.9371 290211.4574 1407572.274 1624987.624 1531502.122 1688916.517 1648733.593 1829128.686 1672831.439 1168328.647 801364.3735 427884.8574 474931.7979 1100855.862 1620270.712 2205267.744 1934790.798 2020678.053 1862320.896 2235037.963 1388129.543 1271747.996 1981292.567 716360.3405 469636.6997 370549.6525 589876.4862 1359169.743 1296846.169 1591766.35 1703590.697 1885628.075 1783648.406 1838215.712 2144476.122 2098362.914 1762664.128 570338.0958 454446.6953 332297.6824 396704.3054 1079264.051 0 0 0 722966.2263 424351.2381 417398.7786 1639726.619 1977177.825 1286969.251 914753.3285 859144.9399 1288212.202 1749655.027 1931247.249 2331120.362 2193228.662 1503077.599 2008113.717 1815642.925 1722819.931 1612462.873 1587129.529 2182321.605 1317421.131 1156679.838 1950376.591 1433470.499 1431983.259 1534134.427 1630215.697 1217079.162 874883.7817 699031.4372 466643.5302 369146.2372 660943.139 647713.0412 811652.1436 1373658.923 1653750.055 1761260.287 1729031.727 1918963.406 1817298.131 1886980.212 1669140.87 878637.6261 1069244.396 405110.3669 383211.3288 600885.1225 616612.6646 327130.1693 580548.3683 1636999.464 1718543.442 1535555.507 1935137.966 1877384.549 1802081.608 2138509.121 2145530.492 1754919.214 663445.0904 638967.474 779645.9666 513722.273 608277.1749 305643.6315 662274.3825 1047315.244 1737054.105 1795219.674 1531867.921 1441395.088 2332744.727 1994188.243 1843650.163 1242664.44 1504305.126 2043222.783 905501.7931 472732.7029 573829.8445 494730.8347 1021385.851 1351935.169 1670008.168 1371964.178 1681299.397 1792810.867 1716765.806 1614312.633 1785580.338 1189328.401 681220.2088 277870.4456 174424.0808 338965.0442 168981.431 0 350832.2572 1376027.009 1710252.77 1267687.601 2274762.478 2293995.04 2269084.986 1971801.886 1220789.071 956390.1128 1123814.453 444433.2032 1289332.362 1372918.09 1440993.804 1843073.878 1172137.904 2481625.027 1754734.457 1742999.115 2223028.196 1912481.617 497295.1382 468593.8965 744793.7393 645320.2198 992339.3045 1443774.49 1267756.241 1404557.941 1707392.09 1868398.351 1563433.788 1717703.543 1378403.597 1018954 368938.1976 403347.3806 578578.5949 1106261.76 343689.0733 441031.6625 826917.9045 1246031.486 - - - - - 184.961 285.6 4 184.9771_280.3 0 0 112467.6085 0 636968.4367 672967.2639 468560.2262 603398.4792 736638.3506 849500.2114 720393.0659 696567.1742 721139.5195 172239.5903 826691.1132 632561.9208 651300.6414 772474.2839 827992.7863 900070.0395 921072.518 1109418.112 552929.9362 717939.0597 1279746.796 1195373.389 570330.7576 824447.8094 1125668.818 917880.1905 641428.922 647061.2088 836501.2236 208791.4191 1138788.56 391367.4617 682963.1869 644471.9094 547759.4698 787327.7 780984.4463 989646.1955 755875.8569 646422.694 1329829.667 1183342.154 748288.2264 0 0 0 714001.5804 337459.6912 713518.9012 481714.8271 713796.9984 342986.7675 1014167.568 603966.2595 1024857.506 843732.2304 312945.3416 888080.9576 1300338.379 59405.7891 1044176.438 0 813418.7986 1094283.078 783280.9629 528170.9175 637211.474 640458.3215 433602.7563 535792.5444 813002.9131 941041.8752 1109314.399 522556.4633 744577.9863 1159801.008 666238.1813 660893.0024 1060974.851 258296.937 920305.5723 925318.0427 701851.4226 765213.0485 733022.6708 734604.716 597797.7113 733902.7517 1376054.745 982884.1571 708550.5398 859529.1579 0 0 520110.088 702723.522 475804.0088 507763.2019 1028166.673 740778.7248 468090.6395 1080161.56 925113.1794 750273.4793 975120.1911 958706.8008 709907.3465 512076.9936 986108.6616 488272.457 748927.9693 685779.338 942086.505 432530.7917 107484.1745 522434.3399 657639.778 461307.7204 796352.6176 895627.2767 948946.4412 1333958.801 962424.022 1015943.431 1386565.245 489488.9113 927506.5386 932427.7248 713580.0226 761922.2155 1091684.987 573802.2651 437484.0336 754041.0738 752788.817 448507.4741 916743.7075 917808.6253 585670.8124 834446.1208 0 0 611493.2492 488383.4249 350292.1713 411114.4153 803093.9808 865571.1642 552588.258 637717.6213 667842.9471 960489.2667 1136533.845 1344803.3 569234.3678 913058.569 990219.7309 963017.0763 1281816.102 823602.7757 632349.9398 550260.8363 630430.2517 521269.3024 348659.1493 1286963.913 719259.1371 876289.8284 699263.8361 1173263.622 1091714.104 885513.933 543679.6948 604052.1097 713814.9185 797119.9171 674236.5728 518723.4022 977172.2534 191026.5985 1089955.492 595973.9734 873920.6592 690391.454 674047.3176 0 0 C07516;C07518 Enflurane;Isoflurane M+H;M+H Multiple InChIKey=JPGQOUSTVILISH-UHFFFAOYSA-N;InChIKey=PIWKPBJCKXDKJR-UHFFFAOYSA-N 184.9771 280.3 3;3 184.9855_290 28261597.73 12070143.01 16493956.99 5508834.331 11164720.51 17416565 30070973.51 25970818.15 22369468.08 15725152.21 22712423.71 28407762.45 17454168.75 18603912.49 27328564.21 21729174.91 17224511.42 23208976.3 29138236.16 31901211.65 17628690.98 12841931.33 22741938.62 26275784.22 20128577.91 20105719.33 23241426.96 20785758.81 28486073.36 27080073.69 21516199.58 31771688.97 18921682.32 11274779.05 11146452.92 14270997.74 13551303.75 29234028.74 11763018.19 16934601.53 20617263.05 29539405.73 27543816.55 30422476.94 17923759.9 14723210.07 7959382.606 11504814.63 10022394.71 6501515.953 3523520.896 5049799.724 26408191.09 11845187.69 11848079.45 18257963.38 19871567.76 17915458.05 18619825.04 22159212.76 20531302.14 19727067.57 28749460.37 40042875.88 21563425.08 21081056.17 17722160.17 30991143.96 19076424.53 37794505.71 19142945.61 32323801.73 21402181 20934598.9 16580915.77 13219635.66 27911991.54 21679173.78 17813566.63 15897289.39 31462263.19 33621006.6 32703943.14 22523614.95 24245595.45 28403591.43 21277968.6 22291192.22 21052643.34 18773986.79 17416795.52 17466975.88 23620097.73 23888945.14 7014788.223 5944520.916 15911000.57 5444685.009 4649438.333 3361793.183 14684804.84 19158603.73 31583557.06 27210065 14886502.27 24017617.08 37445776.28 34399921.99 20253619.58 19575235.19 29883725.71 30431715.95 29996164.98 27352278.24 21838179.63 21377067.67 20468881.69 21249635.64 24022938.35 22559157.89 22056131.98 21341921.91 14224397.68 24167123.06 18547506.11 27675977.07 22264711.11 29020900.76 21882412.76 16723803.31 20452695.41 18850148.04 21211530.02 21156170.74 32058753.73 19879534.09 24316167.47 18566488.21 19233136.11 25241526.99 22337168.69 18393544.31 12180217.85 5379083.115 4265556.91 1938733.204 0 0 21024459.07 24292933.79 29979672.05 24324955.82 21260364.62 30140140.34 30201744.31 21008565.5 29523070.21 31212443.68 23731137.55 23378816.98 19944679.78 16747336.18 12324830.55 21915965.51 20706075.04 22379593.44 22004164.18 22530335.17 17079495.97 30050687.25 25646219.83 24868732.89 23109292.82 16321255.38 21592244.98 19032883.65 25247301.23 23621479.12 25977190.51 20853272.8 24218700.34 19593962.71 27752063.47 21003921.53 21008284.77 24189523.7 21029418.38 7773162.776 0 0 18598943.66 C03232 3-Phosphonooxypyruvate;3-Phosphonooxypyruvic acid;3-Phosphohydroxypyruvate;3-Phosphohydroxypyruvic acid M+H Unique InChIKey=LFLUCDOSQPJJBE-UHFFFAOYSA-N 184.9855 290 3 184.9857_15.6 5884067.785 3937834.949 2415684.271 3531043.186 4436552.14 4423883.954 3275786.362 1970854.589 1821346.932 3321798.049 3445958.373 3525980.106 3152656.718 4097376.54 4239013.856 4229776.582 4207368.295 2349633.311 4167310.72 3794222.78 2693302.674 5112527.175 4174988.033 3348484.67 2698550.919 4984765.311 2924022.172 3106991.769 4714004.681 3052054.515 3339539.323 3577283.648 3599759.853 3887662.176 2870996.621 4842840.358 2482578.124 3250475.728 2618352.838 3278221.864 3646424.264 4615356.837 3762563.397 4646203.353 4570589.592 3234946.9 4344328.35 2447771.892 3738935.691 6092326.02 5034499.376 4355038.378 4230426.029 4540442.833 3569642.715 2741010.259 2271045.009 2410727.12 3656392.003 4495039.906 4379891.98 3671176.857 1309100.773 4264734.851 3234851.685 2233222.211 4253263.043 3895269.183 3969848.01 4826502.168 2803345.768 3361458.381 3830016.352 4048254.863 3328423.395 3310371.125 2868294.136 4455667.185 3585403.46 2603428.329 4552776.262 5281211.681 3828143.944 2094098.027 4344314.307 2006412.726 2904782.896 4024890.982 3962550.488 3363596.523 4271522.762 3670917.258 2992952.116 3713800.122 4852977.782 5235058.718 2921696.306 5774206.642 4471372.239 5028421.92 4446867.145 4194781.814 838648.8181 2987165.516 3136940.092 2006797.378 1708360.146 3824929.962 3315178.895 4074210.941 3193908.912 4345970.425 4252336.555 2865147.318 4541128.134 4414983.099 4028468.266 3722469.814 3430535.564 3960957.849 4846375.042 4451791.301 2958599.336 4161436.293 2425335.247 3239284.554 3555502.929 3117799.844 2321984.148 3113228.989 3882405.637 2813785.12 2894736.365 4666458.372 2264653.705 3952500.268 4525903.74 2986919.995 3209156.609 2602086.774 4236301.525 3088103.85 4545541.689 5707966.693 5085651.657 4711521.762 4732161.233 4379504.945 3675448.888 3023573.858 2103507.416 4947588.204 3691404.812 2785460.766 3896706.803 3536661.947 3989162.454 1344514.702 3363866.537 3764383.337 2231908.635 2845567.008 3970914.727 2292952.356 2975137.62 2703171.523 5119547.357 4540435.168 3764726.296 1931919.837 4278799.698 4251160.957 4846047.981 3646315.734 4923873.632 3240639.173 4197798.152 4423612.126 4274017.918 4862281.519 3574825.216 3867074.586 2918647.182 3823922.821 2591263.943 3989299.98 3467692.156 5205469.489 4801845.557 3155224.86 3340455.631 C03232 3-Phosphonooxypyruvate;3-Phosphonooxypyruvic acid;3-Phosphohydroxypyruvate;3-Phosphohydroxypyruvic acid M+H Unique InChIKey=LFLUCDOSQPJJBE-UHFFFAOYSA-N 184.9857 15.6 3 184.9952_190.2 0 252673.0876 241114.4317 208738.1775 5766916.64 5734733.586 210022.3446 973833.5891 1649259.574 2497123.942 2556694.052 1485437.961 1339636.518 2232148.956 607670.8451 2064324.535 1218517.316 401307.7629 1075460.216 978380.0192 2041600.361 3135584.171 2227557.151 1236006.981 4529170.102 4497550.877 587427.0897 1256216.173 1503312.61 807891.0178 1018326.212 1206822.622 1299337.6 854122.6285 1391132.948 1317926.916 1128855.157 1239186.114 584076.2023 1283240.756 722763.0581 1579664.63 1551652.949 1424627.642 3385451.183 3591774.738 102878.4966 86541.30333 0 984165.9614 3571173.231 6050920.666 1488305.923 1571167.138 1757490.938 920245.9955 1158648.003 605044.7904 1022283.282 1400629.621 685420.3245 1259455.541 4062262.958 1207093.01 1389740.244 665896.5194 636523.2647 1468976.848 602153.2839 552168.0228 517806.2239 1255489.742 702756.2721 683653.02 1007751.294 1803465.4 413551.2156 502416.7658 595574.984 743842.8281 496123.1982 522168.8477 1393782.953 1096802.166 934847.5304 535366.3574 676504.4371 458385.5206 1071264.616 2410995.945 634401.6811 1219370.457 4019832.924 3944029.472 3070457.422 2856659.402 355674.8582 264962.3327 613577.0584 697508.4007 609378.1337 639037.7999 1751798.788 120063.16 1091346.5 1406601.96 786887.5847 945186.925 1785375.677 1547480.539 1407017.863 527098.3121 3183450.757 1541602.286 415546.9196 407907.1254 646825.0945 2042921.01 1585718.198 1446977.166 141199.8433 329485.285 2044925.564 896895.0594 2483715.009 2277997.924 1099953.51 2118368.662 3148633.414 2063378.828 3010131.768 769661.475 1456611.843 584825.3659 3923807.143 1037852.224 912988.3178 1653926.242 3036153.494 2670566.553 3782218.87 2918116.921 348515.2519 0 142895.4932 272895.2383 229856.4894 170603.9651 328689.4514 0 1825790.869 0 107860.1843 249321.4914 2020019.19 2154010.395 1266505.513 1376831.665 463198.3669 868086.2234 2653101.933 2814563.838 1867921.27 1845923.248 1079075.211 1996728.773 1100051.93 161546.8419 0 1907265.443 1930744.119 1616048.153 496189.7522 1757082.113 2634012.507 4259958.138 2641881.718 1185494.996 3568443.208 2985056.51 2750656.619 1835310.167 1449604.925 1988711.778 1896769.083 2291521.094 2167941.534 0 0 96824.46288 358810.8337 C02086;C17206 Thioglycolate;Mercaptoacetic acid;Mercaptoethanoic acid;Thioglycolic acid;Uracil 5-carbaldehyde;5-Formyluracil 2M+H;M+2Na-H Multiple NA;NA 184.9952 190.2 4;4 185.0009_61.5 518720.9464 3747529.93 3033677.413 3308326.903 1237942.307 1160476.226 872915.0341 644894.8159 2500648.725 1442827.161 1320923.751 889986.1863 453318.1309 1161238.476 570518.76 2386398.15 1417569.84 758778.5729 1049728.691 980047.486 3403812.897 663969.3299 1135935.648 1183094.46 1014994.445 1210380.999 473209.3656 2225714.814 512590.8869 605205.4299 1310231.226 1233624.616 948829.7243 7228472.905 1918498.888 3642767.657 0 662961.4435 3348906.787 2141419.17 2456225.186 1027096.667 2359871.448 906011.3568 1492299.268 1014717.263 3130632.401 2677661.994 3595010.008 4730751.225 5820283.173 5995415.395 796422.341 528476.9917 2086851.15 82147.30857 567173.0216 1499493.628 175736.4567 0 3922127.651 0 2137969.604 0 1836600.791 0 0 2416613.991 0 0 0 0 313903.3371 280650.6094 4207220.091 1534100.693 0 0 0 1923424.338 3054894.694 775351.5465 0 0 0 0 0 1568401.769 3289904.456 739320.3906 1678551.582 1573624.249 2163371.681 1011154.566 4365027.997 3680742.631 4329453.086 4168002.81 2773458.448 3434460.406 495716.9972 544363.9495 3407416.329 3097121.273 0 0 0 4285567.846 0 0 268423.7768 0 405654.2485 0 2480535.584 1088557.992 0 0 1394382.537 435451.9674 592516.3666 459502.5739 0 1059527.459 0 588402.0958 1178938.906 427060.4042 0 5161587.828 2438994.622 5325585.349 0 0 0 4035154.883 2580245.709 2707503.199 2001999.194 2100465.979 1726934.305 381606.7055 3063288.059 2867554.504 4246049.227 2505905.433 1487648.274 1450407.041 730575.421 741721.0313 2680898.661 0 2616228.46 606206.5247 1169414.89 4399080.679 0 935197.5412 2596212.66 0 834097.3109 774137.8501 0 0 0 960760.7769 2743355.035 737918.8246 757015.4792 2462359.225 878523.8778 1005678.872 2935608.58 908121.18 7358461.699 872211.3414 2580728.187 1179415.716 0 0 697156.1535 0 800086.7462 3355634.846 6757180.528 717265.1362 867626.8368 1570002.018 1358676.212 2699136.666 4685228.019 C06206 Benzoyl phosphate M+H-H2O Unique NA 185.0009 61.5 4 185.005_110.3 0 0 0 0 0 0 197671.224 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262801.0862 673894.8903 0 0 0 0 0 0 0 0 0 0 0 0 180973.1885 0 0 0 801339.0631 0 0 0 0 0 0 0 0 0 0 0 464832.6746 448423.517 1716832.325 0 0 0 557255.046 345506.8899 365782.7031 298634.8861 450385.6831 0 1988442.489 318553.0459 523152.1932 649261.7976 682870.1962 238038.7331 258317.1547 203024.0672 405418.1687 312572.6418 355061.5086 0 0 476716.3873 0 0 0 3824248.293 0 0 504867.5294 0 0 194769.0576 227037.8502 0 238972.5735 0 1448713.195 644109.7349 0 0 184027.285 0 0 0 219169.8196 216970.0986 0 482536.5171 0 348478.6529 257157.6791 0 0 0 0 0 0 0 0 0 0 0 0 0 226291.8091 215735.9224 0 0 0 0 0 0 0 0 0 0 0 0 0 0 648456.792 183890.4957 136094.7566 0 0 0 0 0 0 0 0 0 161171.4501 167856.3694 0 544439.9088 149925.5777 121631.623 236353.8444 0 0 0 0 0 0 0 0 0 0 0 2380974.873 200765.6622 168063.3275 0 0 0 0 0 0 0 0 798093.4059 0 331328.7921 0 452774.3222 0 0 0 0 0 0 0 0 0 C01127;C05946;C07600;C20485 4-Hydroxy-2-oxoglutarate;4-Hydroxy-2-oxoglutaric acid;(4R)-4-Hydroxy-2-oxoglutarate;(R)-2-Hydroxy-4-oxopentanedioate;D-4-Hydroxy-2-oxoglutarate;Allicin;2-Propene-1-sulfinothioic acid S-2-propenyl ester;(4S)-4-Hydroxy-2-oxoglutarate;(S)-2-Hydroxy-4-oxopentanedioate;L-4-Hydroxy-2-oxoglutarate M+Na;M+Na;M+Na;M+Na Multiple InChIKey=WXSKVKPSMAHCSG-UHFFFAOYSA-N;InChIKey=WXSKVKPSMAHCSG-RUOZJJLTNA-N;InChIKey=JDLKFOPOAOFWQN-UHFFFAOYNA-N;NA 185.005 110.3 4;4;4;4 185.0233_284 20276846.74 0 0 4619247.586 9038206.519 10011093.91 14089447.81 7695259.584 9628196.604 12952836.56 6260119.176 12510388.54 10685057.83 13530419.65 11099338.28 9811800.699 11326821.61 14024687.94 10207022.54 11589073.21 11210793.74 12996400.17 10803138.59 14051625.68 14463919.79 14134085.02 14860048.3 14866106.56 14558928.74 15417154.34 11354068.04 14246504.73 11034511.29 14945424.09 14995767.77 11640515.95 12166876.18 14374809.11 14050389.21 10769857.91 13805800.91 12272217.83 10399879.95 13706793.23 13917366.02 10731603.85 10133011.96 13299771.94 13019438.12 6821587.642 10008199.78 12566229.19 14619565.95 14181962.25 12361907.47 11073408.95 10480789.71 13277302.21 12886494.9 13440457.54 14917525.24 13661719.06 13129385.72 18866704.59 19262807.94 16901930.92 15472559.48 15251313.67 14587268.98 13582656.54 15630993.88 9433745.298 7907590.29 13279916.12 14047568.47 13831654.28 14178538.34 14991629.56 15250415.58 14020630.99 14108475.74 5197499.163 10965211.76 6606969.874 13365327.88 5812935.859 10207921.59 10582767.27 10797015.78 12922301.8 14291620.77 10370401.86 9968241.127 12218931.97 13595645.39 14484969.31 13825292.29 17307116.25 11803770.37 11500650.64 12572693.94 8401645.908 3405301.929 15428581.04 10973021.97 10869943.59 13750630.14 10259447.47 13932496.65 9491115.229 12407552.63 13334503.56 12411697.18 13576632.02 14949533.6 14921254.42 14551974.08 13961439.91 13314630.48 14009663.04 15673560.03 15255897.57 14115883.67 14244386.2 10995982.56 9163439.035 13597514.53 12392568.42 9096074.013 13925742.68 12866246.28 13756126.84 13182205.38 14727218.22 9239918.099 14116664.36 10286343.01 9960238.319 13031796.31 9968091.71 12916439.14 12719874.52 9593753.763 13512546.12 14526546.92 14587772.3 6702689.188 12831975.46 15027784.53 15272748.63 12493953.2 16747437.55 15079687.74 14169150.63 12994068.1 12953533.18 13440089.97 8455693.751 13901257.96 12616569.17 12382441.48 11966243.58 9490993.864 9912738.596 8635256.702 12356870.04 10341117.23 15435073.09 14752056.04 12648577.45 13969348.19 15208017.53 16311042.96 9391189.908 6343790.238 13096051.71 14014910.98 15366346.31 14731525.39 1944364.239 13442527.3 14182683.32 13233995.64 12495259.38 8707001.442 13670319.02 13562241.87 13770313.69 14463580.6 9595867.862 15369945.31 C01275;C03494;C09964;C15606;C16149;C16214;C17211 (3E)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate;trans-2-Carboxybenzalpyruvate;D-Erythritol 4-phosphate;L-Erythritol 1-phosphate;Purpurogallin;12-Dihydroxy-5-(methylthio)pent-1-en-3-one;(3Z)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate;cis-2-Carboxybenzalpyruvate;3-6-(Carboxymethylene)cyclohexa-24-dien-1-ylidene-2-oxopropanate;2-Oxo-5-methylthiopentanoic acid;5-(Methylthio)-2-oxo-pentanoic acid M+H-2H2O;M+H-H2O;M+H-2H2O;M+Na;M+H-2H2O;M+H-2H2O;M+Na Multiple NA;NA;NA;InChIKey=CILXJJLQPTUUSS-XQRVVYSFSA-N;NA;NA;NA 185.0233 284 4;4;4;4;4;4;4 185.0236_17.7 3998918.869 736027.1451 586985.1151 572190.725 586034.1259 510086.8138 508988.1252 504523.3493 491803.658 494855.8611 496005.3388 503923.4026 502380.4958 522951.4034 515846.3393 484439.7933 493613.7679 512077.2998 509391.8242 534636.8262 498151.1798 499778.6729 521138.4927 486924.7265 526819.2203 548839.859 506923.8829 501930.4891 541519.1277 535627.9613 572933.3294 517598.191 535106.8124 547627.4551 520525.4752 526943.0188 520643.8587 510794.1272 495841.9546 502031.5072 479102.2658 472613.9535 503162.6859 484198.1715 552199.9712 528345.1351 531997.6583 551294.7295 544601.9537 782020.741 537614.715 539636.2043 511633.2661 496611.9242 416838.1963 442969.8461 484228.6424 454724.9393 501672.7011 502110.4415 467089.1348 468769.1451 515141.4132 3905135.862 773103.6993 531136.157 547392.3003 600276.3199 647534.0269 534838.4865 456953.8885 528778.5826 557583.1458 556076.9869 559131.2117 535046.7762 563747.6095 558666.0866 531289.6773 567590.5968 541133.6499 628490.0374 532029.0644 560483.0204 512275.1471 553489.1321 539159.0465 577819.2 495393.7196 563869.5959 572883.7289 596979.782 570805.8104 561081.3348 527114.3393 666707.0565 661228.8702 1221030.88 720596.0074 694138.2926 617974.5687 412232.0531 414090.1386 352671.9677 523530.4843 537322.9905 429906.0911 464461.1468 446708.8736 380993.1022 482135.1847 687893.703 662097.4311 699870.7975 794085.5106 843835.9716 1020089.159 669874.719 584473.9099 652118.8897 847566.3671 645429.782 660635.8557 470131.4191 820345.8594 787700.4533 578168.8658 613447.5968 541193.8538 845836.3028 605803.6643 407671.2979 748524.1879 630213.0399 659172.5023 482844.6355 417272.8879 596787.0601 347471.1065 459964.4021 573618.7789 435738.168 532854.695 630575.7666 530512.9739 1598057.691 564708.5081 707215.363 512480.9136 575953.0902 340871.5291 313267.2431 550835.0202 590800.5916 444177.4442 518343.6061 464434.7528 666995.4313 592461.6878 639693.5858 544741.2321 468527.7807 770844.1883 347439.9161 261231.9698 379908.0655 660304.5172 756719.4421 571073.7171 580364.0684 794571.0321 764122.2546 836174.4351 534261.2815 682878.9852 636666.079 756576.7522 454277.4054 1044289.162 427439.302 717920.2052 462373.5046 448062.6412 477421.082 613316.1226 775994.9824 449098.6937 520294.735 538743.6046 847040.5789 741374.0771 C01275;C09964;C15606;C16149;C16214;C17211 (3E)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate;trans-2-Carboxybenzalpyruvate;Purpurogallin;12-Dihydroxy-5-(methylthio)pent-1-en-3-one;(3Z)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate;cis-2-Carboxybenzalpyruvate;3-6-(Carboxymethylene)cyclohexa-24-dien-1-ylidene-2-oxopropanate;2-Oxo-5-methylthiopentanoic acid;5-(Methylthio)-2-oxo-pentanoic acid M+H-2H2O;M+H-2H2O;M+Na;M+H-2H2O;M+H-2H2O;M+Na Multiple NA;NA;InChIKey=CILXJJLQPTUUSS-XQRVVYSFSA-N;NA;NA;NA 185.0236 17.7 4;4;4;4;4;4 185.032_91.5 11319473.53 36166914.5 23952422.2 22169850.87 9339524.543 9109434.245 4934360.494 7569979.818 9262320.05 9903530.873 11559796.13 14635230.3 20821811.19 6923894.024 7952496.628 13685782.37 11830318.43 4660674.531 7921349.666 7080256.162 9282877.888 11578364.9 13719109.5 9969116.292 7813923.058 8762413.518 11394453.38 9344785.663 11612464.32 9696377.251 9950807.147 7661752.222 9924961.831 10607618.8 9896931.41 10036318.46 8919756.185 15770570.9 8867813.501 11334890.51 13078607.38 13671336.7 8645802.355 10554764.78 7920487.42 7836763.856 20225833.87 20898201.54 31206740.55 21219226.73 15260486.57 15200654.46 3160254.54 3909459.372 10887949.99 6045958.889 8359561.508 6933156.786 7173560.575 10131020.82 7349490.573 9255019.093 12920944.81 19931273.61 14472949.11 8961679.379 7472288.662 10362164.05 16038894.28 11038096.8 7808097.127 9181037.56 4162616.495 4338039.543 15401705.67 14345654.58 13234094.19 9810780.206 9236330.403 16920630.72 12772438.95 10626624.42 11893829.87 26832676.76 13923324.92 30739602.6 20016947.1 11793580.54 11415801.9 7256215.642 9931773.016 18076399.05 6613774.593 4675690.995 14703262.8 14182026.37 18901608.09 12618485.59 10309513.86 9822011.15 3196389.744 3533374.22 8707432.352 7933324.62 17274337.79 9905568.862 13670225.79 10047992.58 7412348.641 12240874.62 25097619.74 8497372.023 10164645.82 15515921.79 9616775.295 11180501.89 11694537.53 14168058.71 18429347.83 14291841.15 2448836.844 3366855.202 14418639.69 13947816.59 16563817.13 11848636.03 14349740.01 10537240.11 25231323.94 27191012.63 9216873.145 16088957.56 24944263.33 4696864.419 25030834.09 9431071.823 12576467.68 13993694.56 15747411.69 12453761.87 8558975.231 8757212.968 9966295.556 7730285.827 12239755.41 11662845.64 9835815.94 9268416.51 2987094.583 2222815.087 10056971.23 4954085.828 7509205.521 5766617.602 13979307.21 16652802.1 10820506.77 18974329.98 12134771.43 19782844.96 14672985.82 23784788.46 12677924.27 13969362.95 8565680.781 15974326.84 10348786.75 2525227.011 2488538.877 15697855.2 21878538.57 15463923.87 5766065.242 15923331.65 23179260.8 23433225.01 15496830.51 9980945.641 17741188.8 13274772.4 15175656.63 16816515.15 12347388.31 11305331.7 20268123.35 10716770.16 6066857.282 9306300.589 8964167.419 13143018.03 5134013.356 C11821 5-Hydroxyisourate M+H Unique InChIKey=LTQYPAVLAYVKTK-UHFFFAOYNA-N 185.032 91.5 3 185.0435_45.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1474129.404 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1175447.656 0 0 0 0 0 0 0 0 2163672.752 0 0 0 0 0 0 2399615.651 826674.8877 4986958.897 0 0 1262083.115 0 3470608.33 557809.5092 456952.4574 0 0 3151233.512 0 0 0 3135910.709 1755229.105 0 0 0 0 0 0 0 0 0 0 2742375.888 0 0 1758850.288 1102288.251 0 3553487.484 3135488.863 815633.844 2877920.052 0 2275405.563 2657454.814 1746272.727 2708553.401 1728073.145 2030332.587 0 0 886061.316 4118637.762 2496350.313 0 0 2174436.488 0 1269186.257 3532070.873 1378159.654 6043702.316 0 2540195.573 0 0 886921.7475 0 1119423.789 0 0 8303590.782 1750710.626 8548783.637 0 5599578.536 2824742.097 795698.5403 0 1340077.649 6351770.682 1699777.042 553818.2997 2119692.787 880318.7847 0 4911197.62 3504745.488 3680339.216 0 2978610.952 2144554.225 0 2600302.26 887822.2387 4216099.124 0 0 0 1341327.037 2989419.854 1152954.04 2314541.496 3602977.67 1905962.294 3220180.386 1424611.237 2601741.906 0 0 653818.266 2104596.911 2224113.369 1422416.72 1843051.709 0 0 0 4138718.707 0 C05580;C05616;C20125 34-Dihydroxymandelate;34-Dihydroxymandelic acid;Dihydroxymandelic acid;3-O-Methylgallate;3-O-Methylgallic acid;Dibenzothiophene M+H;M+H;M+H Multiple InChIKey=RGHMISIYKIHAJW-UHFFFAOYSA-N;NA;NA 185.0435 45.9 3;3;3 185.0811_18.4 229316.2268 289848.0333 228076.3852 572069.5463 971632.9706 259444.1582 575980.3809 2139838.001 6281943.356 2482046.78 3359100.227 1524974.843 2589301.237 1269806.15 2865911.351 2245467.274 1185508.9 3171805.238 3449439.392 544302.6476 2655896.728 139530.3104 1101221.447 971113.4672 1970075.23 789567.5761 5396864.956 1402218.558 2009930.584 169122.6826 2711533.12 1181623.918 5366064.582 2959350.663 176904.8924 124543.0865 1255241.822 928334.8525 194615.0871 727823.1415 1338476.389 1850264.521 1433134.045 1325147.549 1412713.67 1051336.602 114316.5709 169857.7159 137418.008 306786.3812 1205846.384 1789589.982 3028167.499 3316187.65 1273004.579 672654.1565 2544888.663 271997.5393 274052.6783 2010027.961 239266.7629 283911.3459 198994.0143 357520.6577 256475.7165 1369560.626 2933378.879 299578.0307 5854779.926 1287092.414 337628.4637 325033.5129 2705192.061 2497784.717 1922339.959 2977868.906 1987214.016 1363681.641 1832793.992 1700361.907 1821574.134 293095.088 262232.1541 2013556.961 1926111.86 7280318.02 1491564.107 3076520.697 496573.2317 837698.495 307414.4826 2166046.588 2727735.67 2897859.326 477345.3547 608441.856 292292.4937 76315.21175 56413.45894 52697.66586 2236421.457 2079685.232 1092372.564 3629493.247 5340781.63 907812.7722 1510432.118 576639.7017 0 2743108.218 2743434.434 602733.6899 1408913.494 1278089.926 1998517.925 1465312.763 1158846.283 758871.3995 899104.6352 1060893.748 1975280.965 2119006.492 1037046.224 7626.505479 3488895.842 6091872.151 518223.1933 2098567.823 1629680.581 3654521.837 3371833.902 3600468.433 5087953.779 1640219.204 2588319.05 996108.3414 1999806.223 1396598.002 68773.53136 211973.4374 1943520.814 1658688.828 19757.95541 84286.42528 34642.66463 192193.5886 159398.4153 118654.5919 3566388.827 3215993.603 166036.7914 189703.5501 3202153.899 838855.2206 3055736.222 2196810.208 133226.8581 94994.56582 643123.5959 4771609.891 2137717.888 3968898.256 97048.53678 80631.27014 68999.86977 1996950.443 162425.5107 3515222.37 3516363.81 2068105.57 1970475.659 101826.6346 837794.0541 3824879.985 2317973.261 1275294.53 2448272.497 942407.2594 171120.4472 150963.4619 2689738.38 1791955.751 2067186.825 2410874.274 2557704.714 3003843.158 3039481.056 162376.3107 145281.6376 166496.1642 169635.6427 C00588;C04535;C05594;C06582;C10765;C11456;C11588;C19245 Choline phosphate;Phosphorylcholine;Phosphocholine;O-Phosphocholine;7-Methyl-2-hydroxy-6-oxoocta-24-dienoate;3-Methoxy-4-hydroxyphenylethyleneglycol;2-Hydroxy-6-oxo-7-methylocta-24-dienoate;Antiarol;345-Trimethoxyphenol;cis-3-(1-Carboxy-ethyl)-35-cyclo-hexadiene-12-diol;cis-3-(Carboxy-ethyl)-35-cyclo-hexadiene-12-diol;cis-3-(2-Carboxy-ethyl)-35-cyclo-hexadiene-12-diol;3-(cis-56-Dihydroxycyclohexa-13-dien-1-yl)propanoate;Glu-P-2;2-Aminodipyrido12-a:32-dimidazole M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=YHHSONZFOIEMCP-UHFFFAOYSA-O;NA;InChIKey=FBWPWWWZWKPJFL-UHFFFAOYSA-N;NA;NA;NA;NA;InChIKey=BUXVIXBGMQXWGT-UHFFFAOYSA-N 185.0811 18.4 3;3;3;3;3;3;3;3 185.0978_64.6 22095745.95 16844445.35 12240632.81 12353267.62 6789003.808 6896736.542 1437091.486 723920.5991 7390666.66 2952595.172 2588935.582 3772425.929 1148252.609 2917617.059 513349.792 2227290.889 765368.784 0 2877722.028 1237661.59 3079911.493 3635829.761 836553.1869 3561505.91 6306867.519 6831288.174 3071212.348 4973788.427 3392357.814 2277012.585 642377.3033 5152229.725 3128137.908 5586960.198 4378672.564 3110750.253 6429028.508 3905321.239 2249783.177 4915094.794 3692530.51 4078641.086 3326967.441 5028851.44 6539447.851 4815013.568 12156575.53 12072392.12 13127028.08 15317103.69 12895816.53 13677349.94 2455144.162 2060958.025 4540777.758 1796678.357 2255559.734 1279530.174 2353126.123 2979716.475 2519222.57 3568982.142 8350543.358 3669615.019 8320510.388 0 2876010.513 4910568.647 3854610.127 1903132.496 1456660.323 1376228.097 2347183.05 2043077.914 3517659.759 17406829.86 3054850.733 2427975.762 3002815.859 6839192.873 2894568.714 1791089.173 1978737.977 4134852.968 2622396.992 4581522.113 0 1966982.832 1848263.683 3118931.968 2051008.137 3024477.069 7165256.561 6812357.156 12224303.96 12314225.21 15352416.72 15453398.14 14453651.57 12187514.01 1176494.23 920623.69 9289009.117 5871022.902 2484146.754 1961112.76 5988354.18 1489324.469 3579408.223 9105311.707 4909571.241 0 6085430.325 4315268.133 3192712.164 900915.1235 1623411.717 2207472.958 1522352.71 3385687.677 590995.3966 1097758.159 2064940.963 7349682.855 0 5633360.991 2623479.367 6292480.937 7657093.161 2091358.464 2707695.639 1866677.482 2069349.855 868522.2913 3290129.134 1183077.433 10001573.49 836764.8672 5563698.322 1492200.172 8511194.078 6810329.832 13220825 10905887.25 16745381.59 10334555.96 12024595.07 11512210.72 1463213.072 1656894.023 3521102.13 2236695.184 2442439.119 4560785.518 3442696.773 1539823.507 2347782.529 1804028.498 1267737.199 2881201.476 5012505.776 4370421.835 3090249.814 3727823.862 8475441.942 6975778.038 2506789.396 1943815.435 1644303.245 3121226.642 1828560.485 2503375.784 2215939.144 3417417.077 6087874.856 5101841.931 2055816.249 2589502.683 6016979.954 3205522.417 4284332.037 2808265.558 3276576.944 16521998.16 2425628.076 5645650.417 5550042.958 10929375.34 9571004.41 13021329.3 22235775.93 - - - - - 185.0978 64.6 4 185.1039_64.2 0 0 0 0 467794.2423 0 0 0 2525153.328 0 0 0 0 0 0 0 0 0 0 0 0 0 857306.4837 3126521.121 0 543782.7508 0 0 0 0 0 0 0 741008.7941 0 0 0 0 0 0 0 0 0 0 1010041.321 1674692.12 0 0 960197.4729 0 1251612.097 705536.8778 585103.2781 751334.4364 0 0 0 1221335.916 0 2319852.429 0 0 0 0 3348552.075 0 0 0 0 0 0 430822.4504 693512.3093 665097.0497 0 0 1094917.208 0 0 1951710.631 1819292.896 0 0 0 4263855.486 0 0 0 501389.3208 0 0 0 1345854.926 720892.8768 2364968.423 1721226.478 0 0 4135558.427 0 516779.6911 737208.664 495755.7822 186179.1277 0 0 2617016.295 0 0 1910693.614 0 0 0 0 0 1189997.293 1416682.21 0 0 0 486805.3085 553760.1681 0 2947647.272 0 0 1274364.368 0 3287613.204 0 3201532.755 3860312.901 0 1338273.971 0 460005.9249 0 1338704.864 546483.3374 243943.8944 595671.2114 1178187.562 2949984.219 4577778.317 0 0 0 0 638221.1125 550787.3095 0 2830061.878 0 557525.9309 0 1233301.278 0 1834030.633 0 0 0 0 0 0 0 549954.9993 0 558395.0235 644533.4503 0 0 989177.7807 1076284.63 0 0 0 0 489309.1841 0 446103.8584 0 5251915.247 0 2618005.071 0 1716493.994 741361.1292 1870245.192 0 0 0 C00487;C01298;C16933 Carnitine;gamma-Trimethyl-hydroxybutyrobetaine;3-Hydroxy-4-trimethylammoniobutanoate;1D-1-Guanidino-3-amino-13-dideoxy-scyllo-inositol;Amidinostreptamine;36-Dihydropyridine M+Na;M+H-2H2O;2M+Na Multiple NA;NA;NA 185.1039 64.2 4;4;4 185.1154_278.2 13542088.79 10538075.01 2606990.452 1640638.994 6749768.903 3580541.644 4896967.215 2966339.512 7305752.896 4462381.28 5986808.776 5792463.191 5395399.405 14486183.87 8208284.091 4863917.136 10763931.84 7597339.207 5377574.627 5602834.236 2974499.172 5732601.956 2958209.978 3961761.051 5397837.911 3249728.356 8138231.403 13449885.9 13384465.81 7290220.124 9649779.951 9744841.203 5374601.96 10030367.87 8683142.879 5387642.323 6805646.301 5929627.652 7791475.085 8029124.524 10195817.05 9923410.933 12142247.78 13305418.48 8723692.19 7550312.32 4185100.218 3381939.898 2947117.082 3408436.083 5832639.29 3581372.079 3667640.643 5536228.604 10837010.17 0 5138876.134 8792696.489 7767332.315 6332733.353 7717305.803 5355854.591 6144152.631 11920851.92 7855708.03 7257801.161 8670653.643 8524811.204 8763009.269 4407978.454 9597324.864 7752644.065 6454936.288 6909128.471 3817501.664 9737358.031 16440014.73 14653718.8 15004857.82 11991997.9 10761499.93 8024592.683 5351039.79 7084156.758 6591469.132 8164704.374 8697730.144 0 7479823.575 6720349.158 7238340.157 3773301.817 5621680.178 8959176.782 0 0 4833014.004 815951.556 2496084.017 0 9677516.499 6285328.361 4049103.388 10912707.21 5482381.404 5524438.859 6228744.259 10314693.41 9395573.245 6842322.899 11374837.56 0 6430437.684 10622606.47 10642919.07 12980476.13 11001014.34 7462950.298 4365418.423 5955394.311 8484007.46 0 7352221.979 5245765.361 8416933.227 5971265.499 7670111.221 4858597.273 0 0 10869733.8 10551170.93 6621784.925 9678033.157 7785446.604 7028847.516 9333585.119 12348320.95 6455835.491 8363934.085 7545263.324 0 0 9235694.046 7986958.466 7034422.536 859662.9928 10812952 4476244.475 0 8755051.764 0 9617577.821 6364421.907 8094155.569 12113884.06 13850830.61 6817021.94 11146650.88 7956153.423 7801977.017 8627867.861 3392003.132 3650087.925 2344603.46 3701894.544 9782627.743 8504554.842 8672671.668 4177828.074 9279491.999 3170704.558 7805868.311 9771889.519 6995982.477 3704209.126 9099469.904 4168878.801 4940403.15 0 6836679.634 6918668.849 7977971.623 10763919.3 0 8117313.315 5124493.195 0 6700930.837 1524361.252 0 C03843;C04718;C06066;C11405;C11419;C19079;C19084;C20324 5-exo-Hydroxy-12-campholide;166-Trimethyl-27-dioxabicyclo322nonan-3-one;45-Dihydro-55-dimethyl-4-(3-oxobutyl)furan-2(3H)-one;(3R)-3-Isopropenyl-6-oxoheptanoate;(3R)-3-Isopropenyl-6-oxoheptanoic acid;(3S)-3-Isopropenyl-6-oxoheptanoate;(3S)-3-Isopropenyl-6-oxoheptanoic acid;(4R)-7-Hydroxy-4-isopropenyl-7-methyl-2-oxo-oxepanone;(4R)-7-Hydroxy-4-isopropenyl-7-methyloxepan-2-one;(4S)-7-Hydroxy-4-isopropenyl-7-methyl-2-oxo-oxepanone;(4S)-7-Hydroxy-4-isopropenyl-7-methyloxepan-2-one;(1S)-4-Hydroxy-223-trimethylcyclopent-3-enylacetate M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;NA;NA;NA 185.1154 278.2 3;3;3;3;3;3;3;3 185.1285_37.6 8024871.221 0 0 414601.243 81060024.84 74453151.66 195155702.4 521513215.9 1750916139 671261007.9 811028516.2 473034042.9 1124268628 334678272.6 765357019.4 692660202.6 332519537.7 798406129.8 693839451.4 226191225.5 699228978.3 208811261.2 117451025.4 348179461.7 63232612.57 65964797.6 1475829332 368266995.8 551485564 0 719087311.1 405304594.4 1467500939 907217761.3 209810506.3 358688139.4 400288391.8 200790946.8 81849440.95 253982074.1 399061332 590345369 448184192.9 317672390.3 55664037.25 59673956.85 0 0 0 79203435.01 73303962.58 72457370.93 128999601.3 124661765.5 373380762 314633897 657498886 282985097.9 193670479.8 647941453.4 181110685.8 201164305.9 199261153.3 231300281 246393884.1 358776112.7 791834658.9 149331386.9 1562742260 426590555.3 277283768.3 247547037.9 117029516.7 116810897.7 525321513.8 1083695247 615446866.2 460484198.8 490889029.9 588557529 644335656.9 236481552.8 272452347.2 712374477.6 537932341 2373133473 442316780.2 1052326906 274326407.1 378184147.6 336975690 452643930 124789536.7 124535087.9 71183131.56 71241813.03 75954623.59 0 0 0 18997414.25 18297249 305868096.6 978559150.1 1146430912 304779742.2 408428240.6 329783877.8 117655139.8 861490297.9 831500344.4 274668052.8 449374393.2 301657335.1 523130177.5 370080636.9 368825538.3 376334955.5 328769162.9 355145985.9 17099281.53 17282413.37 304045368.9 185666632 981044196.9 1477223973 202447406.9 659442350.5 496780314 1290734941 1017942716 1133053252 1489898626 438847498.5 849909665 252130667.6 616921541.1 468169879.9 131750369.3 227605621.6 26013302.8 28320403.04 0 0 0 0 0 0 14540899.89 19483286.9 301394265.3 337039710 866763698.7 456285750.3 775311209.7 612777256.4 139736753.6 0 518789476.8 1513417494 562829405.6 1152896453 34181843.13 58546728.9 0 665690887.9 416551385.8 15438037.71 17408752.93 629498407.2 693654488.8 203485083.2 516366107.7 1169562412 745627231.1 761196357.6 897320458.3 484335358.2 834062997.1 279177435.7 897253675.6 638440020.1 559866334.5 648287515.7 850834181.6 35481998.88 41621042.82 0 0 0 0 - - - - - 185.1285 37.6 4 185.1444_36 0 0 0 0 0 0 0 1069337.016 5484784.192 1990351.345 0 0 4490678.332 0 1912276.464 1634447.807 1884309.277 0 7678809.102 0 0 0 0 0 0 0 6192130.924 0 1025616.285 0 1641711.882 0 3592676.962 2305659.374 0 0 0 0 0 0 0 1022525.309 1740816.492 0 0 0 0 0 0 0 0 0 0 0 0 1617160.816 1669847.609 0 0 6715140.791 0 0 0 0 1124499.109 0 5251410.76 0 3582278.68 0 0 0 0 0 1108508.426 2389634.709 1478446.255 1245883.935 1124176.125 3635807.866 1709711.902 0 3207052.887 2700488.524 1120133.332 7079342.726 3839493.953 2535657.244 817670.8817 0 1453828.407 2280519.257 0 0 0 0 0 0 0 0 0 0 3762150.91 2953374.34 3515685 0 609243.0433 0 0 1396072.072 2600613.01 0 792682.8589 0 0 283664.9766 6052120.497 0 0 0 0 0 0 0 0 4747908.087 0 0 0 5481912.981 2816781.37 4305735.027 4019259.886 3207172.817 2624601.337 0 0 1043139.611 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3673877.927 3596643.795 1451518.386 974868.0969 0 0 0 2434653.579 0 2240289.92 0 0 0 0 0 0 0 0 0 0 2118993.312 8506906.691 0 0 1385211.38 929823.2545 0 0 1537840.556 529873.4415 699867.5687 4456480.323 1331722.772 0 0 0 0 0 0 C07531 Prilocaine M+H-2H2O Unique InChIKey=MVFGUOIZUNYYSO-UHFFFAOYSA-N 185.1444 36 4 185.1536_110.3 1057883.049 425935.9715 522735.6078 562893.0005 431806.9871 842433.8284 722670.7943 547117.0256 978446.1811 558907.5842 0 556406.6785 299277.7515 559967.4127 467226.9222 862606.7645 546697.1694 460584.2936 1053172.536 377703.9885 474389.143 597405.7944 377357.3257 256263.4064 470355.7355 369553.792 280427.2551 701756.8094 565601.9576 792291.5803 280077.3749 470685.2394 431428.6875 563990.096 497714.4858 1183509.324 300659.0408 813384.661 327734.1335 505154.1977 378546.3819 744113.487 589447.1606 552332.2505 356755.6858 559709.4934 564541.861 661014.6744 739757.2781 493052.5236 594949.4418 491344.3605 418968.2436 723595.4966 401875.5632 631717.592 795059.6954 684963.111 665366.0225 523088.5016 884439.7525 582078.3103 565556.0535 1371750.681 564429.7087 746895.8495 630672.7362 680926.9843 599543.2162 530125.5673 635551.3771 808050.6435 553379.651 648141.0951 618757.0297 377830.7592 537344.9475 605088.272 655091.147 527526.8943 605198.7657 307675.2198 327890.7275 484965.4227 310658.2036 413182.864 569372.574 308073.6876 460288.733 744250.562 466999.4971 528547.2343 521570.9401 619453.4851 360342.7187 335591.7911 856528.7059 970322.1901 662692.3114 288672.1956 618532.2797 534261.346 848660.8834 416394.5741 102747.6964 392548.2254 678474.632 557352.4676 1052033.91 655058.7414 594760.3841 737812.3747 295514.1679 881287.9771 845610.8785 272584.789 592119.0148 468425.6552 685598.1563 600385.8631 439399.6896 624123.5275 704168.6127 708842.4628 0 290656.1109 491824.8581 496307.441 831683.4641 391194.8071 616593.507 440300.8274 0 489315.707 624752.3129 632165.3053 670019.5118 646559.5484 382462.4137 819639.6246 214756.6447 1297636.538 350570.8642 776524.9299 649565.9085 446425.2903 639815.4742 964154.3646 593516.6667 419196.1185 463895.961 575585.5629 532511.5069 923667.8811 552598.2907 582639.9217 707759.4548 962624.1722 532551.0511 441549.9942 745087.5524 797416.3495 70959.74944 639269.419 0 356721.6301 441824.3972 563076.498 584560.0552 530632.9808 692771.1344 1136114.978 320222.2434 209111.3637 715324.7947 322988.2811 510241.8778 617734.2823 493110.6003 361824.22 342897.9753 422292.609 649404.4506 654496.7245 497388.9494 477496.1046 552143.3594 574479.698 344935.0224 724855.6582 739189.6064 C08571;C12295;C13823;C13910;C19420 gamma-Undecalactone;2(3H)-Furanone 5-heptyldihydro-;Citronellyl formate;11-Undecanolactone;Undecylenic acid;Undecenoic acid;2-Ethylhexyl acrylate M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=DZNVIZQPWLDQHI-UHFFFAOYNA-N;NA;InChIKey=FRPZMMHWLSIFAZ-UHFFFAOYSA-N;NA 185.1536 110.3 3;3;3;3;3 185.1536_257.5 1654402.816 531265.5153 638786.0283 928836.6635 1234382.376 1024813.303 273860.355 780811.6311 1343150.409 1170606.112 0 943770.9175 1304304.9 1407599.267 1181129.563 1057874.354 314334.1642 907760.2368 1390786.682 615369.563 1143799.135 1079069.272 997928.2978 1022032.909 955400.5953 907535.3801 635688.5153 1050721.908 924280.2181 911708.8047 1159051.694 911187.1266 583591.223 971988.06 926533.2664 935446.0795 558817.4457 736692.5337 950680.1864 910774.3182 583052.4105 901603.6974 909340.033 1028973.547 936222.6655 845421.4207 714955.2444 805433.3071 597068.3898 814138.5365 561685.7413 1574003.973 980914.9815 660037.4333 1558042.774 402870.1478 725614.1763 1192199.683 1241798.565 933441.7703 1034169.684 976046.2111 1113791.467 826998.3973 1484152.496 1002006.301 1014246.265 1123983.826 1042478.591 833239.6432 860545.0553 461850.1836 931985.6751 968071.783 555258.7423 1268030.497 1021284.213 552668.3799 1067150.134 618318.2516 1471268.259 1227727.606 923681.7047 715609.731 855481.892 544044.4327 768896.5237 649519.544 771975.9538 1242984.053 650713.0546 884131.0836 668514.506 866886.8918 726400.6961 631808.1922 1267953.974 1134581.434 809816.9367 1050995.139 837239.6391 748434.6016 606826.0578 579343.9463 1328024.035 724576.4454 1268894.617 682671.8094 1198818.878 1648744.084 556231.1044 525589.8945 1168157.994 1020502.452 958820.3708 785313.7674 746236.2718 770608.0853 950766.5794 603408.4912 795936.8096 914785.1083 897496.6732 622231.9187 0 1056411.398 583906.8741 810788.6999 1125232.987 1131109.088 1064050.868 608854.4544 720989.9101 1199506.712 766342.9745 850155.7184 949491.2126 991543.5998 1242789.716 649307.8108 519705.307 1039040.407 878992.6661 1350331.768 688271.3104 997642.3192 1237602.393 608741.6721 645289.3946 856694.0688 524908.206 1141519.611 664901.0538 836907.272 567632.8697 848161.0933 753180.2483 1030169.614 1167711.942 717437.6429 711828.5508 941305.2209 1266590.83 604851.8357 683915.3227 921297.3334 1109694.742 1234948.367 746779.6374 1051516.706 861967.6564 1399566.92 780142.5285 1292411.316 903466.5913 836115.2843 1363192.225 729110.2002 477303.6041 1170669.353 991083.686 1258025.734 746438.7404 1045240.825 876809.5711 833555.04 564665.6121 934363.9577 621771.7215 1279873.152 934671.5622 C08571;C12295;C13823;C13910;C19420 gamma-Undecalactone;2(3H)-Furanone 5-heptyldihydro-;Citronellyl formate;11-Undecanolactone;Undecylenic acid;Undecenoic acid;2-Ethylhexyl acrylate M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=DZNVIZQPWLDQHI-UHFFFAOYNA-N;NA;InChIKey=FRPZMMHWLSIFAZ-UHFFFAOYSA-N;NA 185.1536 257.5 3;3;3;3;3 185.1537_11.6 980517.5373 311452.4498 334851.3703 222621.1672 285207.766 276423.9486 193443.7457 302987.3387 308587.4921 735349.4195 0 214988.9112 249825.1689 327442.1487 296895.3298 225376.3571 248677.1065 217451.0873 957874.3947 281678.8036 303932.5607 229202.0323 232298.1221 187581.1693 260044.1644 188288.6613 232074.8877 274325.3656 229559.7272 280612.917 309701.9645 348539.046 1243628.28 208084.841 256018.9479 311817.3425 971281.8527 236691.8303 223870.3999 298978.3174 231061.0858 280939.421 331367.9944 854730.92 249744.1927 218293.2397 215513.4569 181778.1755 217451.2872 288400.4056 293931.6243 266076.5055 316341.8606 235550.472 517983.444 168876.5233 465430.6719 316750.9249 312487.0191 625970.1384 371228.4627 329072.8084 501388.4114 1238665.145 391132.9832 346865.1408 0 299554.8824 284345.9486 1187050.271 191211.4367 223805.6052 238514.2218 238195.2303 373022.8392 379211.1174 509487.0988 531168.2959 392789.6938 310744.759 461873.5821 232634.3152 218224.2369 400829.7749 216849.938 195976.8397 282597.9852 352534.6154 199282.9842 236048.4291 291752.3733 342062.1747 187202.9994 199127.2251 273888.2579 190992.7446 206586.3562 294696.4699 275645.9665 409997.032 222702.3133 251646.783 236407.0591 163438.1477 199361.2892 289366.227 240581.4625 428274.9556 468949.9353 360522.594 1700304.405 386626.4331 267295.7052 457704.7422 437520.7016 399567.0838 496069.4975 505280.8205 342570.7199 384869.402 263345.779 212069.2205 317158.2512 177571.7275 0 286758.3157 280433.6824 350461.603 269206.9129 306870.1163 307702.5729 216136.7184 199921.9974 292878.8348 438739.5692 334605.9 297358.1975 341394.5175 218881.8372 227757.1716 307740.3898 310087.9463 330103.7501 302359.2395 233480.1284 311518.8972 209746.5429 379114.3906 270941.1051 273908.0036 273632.6272 333482.3714 592200.4538 238809.4489 833961.507 562449.7354 432699.6344 312690.819 425655.5293 624799.2441 290302.3345 546734.415 214670.6263 231967.7896 296980.5283 365844.7654 389193.9239 325949.1273 192726.6422 538442.9426 598971.6973 596083.3879 468304.9321 370616.0714 249057.4774 100600.009 360323.4042 245304.6871 375074.9069 257668.3363 388904.7158 368116.9356 370298.5712 360991.0979 320221.5482 342914.3299 307124.1904 308957.5187 147081.42 511947.7021 288261.5308 C08571;C12295;C13823;C13910;C19420 gamma-Undecalactone;2(3H)-Furanone 5-heptyldihydro-;Citronellyl formate;11-Undecanolactone;Undecylenic acid;Undecenoic acid;2-Ethylhexyl acrylate M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=DZNVIZQPWLDQHI-UHFFFAOYNA-N;NA;InChIKey=FRPZMMHWLSIFAZ-UHFFFAOYSA-N;NA 185.1537 11.6 3;3;3;3;3 185.1649_18 0 0 0 0 88970.4864 695308.7698 10970395.25 0 0 0 0 102475.3818 1494009.735 81982.74257 13085481.17 0 0 1561515.261 0 0 0 1553124.373 0 1240082.518 513692.8151 0 1336889.38 0 4120051.45 0 0 0 349947.9547 1734563.62 0 0 108048.6701 0 41050.14895 0 891974.349 4503050.218 0 102483.4185 0 0 0 0 0 347370.6549 425790.7277 332216.5503 2346679.088 1422983.053 931744.4558 493836.6335 415033.8019 743396.9831 819546.9578 512952.2496 0 382357.5315 768611.1116 1253878.094 1667860.188 852331.1116 815003.4545 3578662.897 2363863.136 0 243824.083 298871.0721 899821.3025 376383.4364 502223.4313 576888.6658 477064.6913 788594.7551 434400.7326 0 0 205291.1079 1324509.068 0 532728.3932 11455655 300232.2217 376212.311 202353.8686 9899695.264 208670.2144 364027.2734 152396.8266 970977.2263 137433.688 172053.9264 194622.6381 425763.7957 395612.2861 436055.5099 1082278.731 1737331.485 449912.578 532917.9198 506672.0128 1699736.029 2980490.256 526049.8565 553897.633 411717.6557 618466.6603 392849.5802 612543.3513 0 535124.0934 522215.811 462239.3337 631542.4467 606156.4333 625198.8661 722594.0231 1248385.765 0 526396.7569 0 1126854.323 441836.5112 19009485 697247.1142 451991.5615 454376.93 393039.4583 0 4245681.333 599790.0754 392768.1463 2070718.281 499060.7642 379717.7576 388997.1919 1248505.094 355922.5275 310161.105 290368.2305 271550.9504 216446.8193 245380.0741 235048.2664 1422027.473 1388160.194 223981.4075 241144.2006 0 288045.3244 448800.5373 245400.83 247043.4784 281346.8411 2340548.242 0 698166.0967 482535.9442 6719735.684 248320.4881 16036248.74 343626.5923 253623.7161 1990494.521 1992087.9 230932.106 0 380859.2574 190856.3069 348494.5762 197246.5971 217810.4167 0 288328.3589 699838.5161 1466581.298 846660.4645 166434.2029 194667.8383 295997.5457 2440724.846 867101.6358 1208627.004 153360.315 142008.7444 0 0 - - - - - 185.1649 18 4 185.1745_35.9 0 0 0 0 666079.3538 0 511495.2637 1700075.37 6008547.564 2266840.687 0 1071072.497 3482980.51 921540.3785 2469592.722 1919148.949 834857.0007 2524491.809 2222399.061 600090.6898 2276543.327 0 425096.958 0 0 0 4594803.943 1014127.088 1603986.544 0 2236943.518 806906.1711 4874985.256 2537218.415 0 0 784366.4767 490894.3345 0 1330057.948 991609.153 1691345.005 1257802.244 731319.9447 0 0 0 0 0 0 0 0 0 0 1222295.72 784058.8966 2232074.628 2183758.532 0 1732041.759 0 0 0 0 454366.014 658089.333 2640024.446 0 5370826.129 840322.6764 1419056.611 2153176.279 0 0 1469413.305 3009712.469 1416814.664 899551.3252 974308.8476 2443783.771 1572422.075 0 3013537.526 1588664.771 1247363.325 6784588.079 946700.3692 3067569.813 1080909.38 724038.7901 0 825979.0533 0 0 0 0 0 0 0 0 0 0 490715.3873 3583041.509 4012169.741 626056.4382 977618.1468 294112.6054 0 2487612.702 2776551.513 504137.7747 1267021.278 600585.0293 1132996.292 902345.8655 769395.913 1745510.461 1114928.12 1905803.889 0 0 3162962.705 0 3014339.375 5840838.234 2347421.802 1924518.263 1081871.961 3997593.208 3072232.571 3888422.634 4926052.884 1046487.918 2496824.419 801214.3796 1757101.448 1188622.232 0 1442282.73 0 0 0 0 0 0 0 0 0 0 842393.1689 1208386.528 1815768.841 1412454.795 1525390.659 1275547.882 0 0 1429150.68 3101793.903 1376599.334 2381867.023 0 0 0 1165430.672 5164516.457 0 0 1280496.967 1399612.034 0 958295.4913 2087943.494 1350013.337 2893313.516 2009150.755 972695.2192 0 6207803.413 1613246.69 1288188.089 1317082.574 1365023.028 1712063.31 0 0 0 0 0 0 C01672;C02723;C15853 Cadaverine;15-Pentanediamine;15-Diaminopentane;Pentamethylenediamine;N-Methylputrescine;Dehydrospermidine M+2ACN+H;M+2ACN+H;M+ACN+H Multiple VHRGRCVQAFMJIZ-UHFFFAOYSA-N;InChIKey=RMIVMBYMDISYFZ-UHFFFAOYSA-N;InChIKey=YAVLYBVKPXLZEQ-UXBLZVDNSA-N 185.1745 35.9 4;4;4 185.5897_122.7 0 613174.9302 0 0 0 0 0 830386.8569 1328236.517 754884.181 581220.6442 4827676.069 6359530.964 730230.6872 1214366.768 1219948.073 979063.3189 708513.0156 725616.1492 1580643.253 573321.877 717237.0871 2023216.523 982522.3692 1549195.671 0 1078239.44 1116439.413 599340.8911 1019894.876 890239.948 698089.534 765906.2552 495981.7254 0 4087618.45 1215949.733 1525560.217 892112.0173 693344.3434 1062083.615 2244318.684 1210299.858 644597.9574 1423820.773 970620.3204 0 0 394422.0442 546788.6019 0 0 0 0 973572.1095 1219283.873 0 0 1050197.304 1872970.212 0 910804.4236 1293324.077 0 923617.8242 0 0 863742.503 841827.1954 1253870.664 594361.341 1362452.317 0 0 605994.0672 0 1036437.438 721310.6597 0 607529.5993 573499.1035 0 845441.0463 802605.0494 0 7420703.979 600652.0739 674106.154 600858.3274 771927.0429 812013.7953 699582.0771 799707.6018 1312891.277 0 0 454577.4881 192486.9635 0 0 0 0 890661.4494 524367.7479 2818335.781 0 942894.1325 1223368.356 0 1527103.019 898736.9996 0 1157129.137 1029205.262 611313.9694 0 279889.3115 610877.2811 965204.7839 978351.3481 0 0 448463.4069 318062.1722 808640.4555 610818.2963 399101.2038 628174.5628 6041342.65 1234456.821 1046034.353 646742.3629 1440922.258 0 1332671.813 336885.6846 545566.7376 432292.8682 1965176.82 2343101.914 488281.4732 453641.6658 0 0 204070.4315 0 0 0 0 0 490809.2014 0 1051680.731 2716279.488 702556.1174 1504433.164 728682.7602 2120572.247 772849.0545 879425.2905 622194.5116 459522.1277 1046141.731 905921.8165 797149.259 1123128.432 886167.8126 0 0 649800.1268 976264.0714 859853.426 205685.3073 1271666.235 2756351.567 2796344.907 861655.2055 710844.3029 2018529.322 3127902.031 6053247.629 518675.9766 768479.9494 179312.636 886484.455 513316.5934 1995414.145 0 0 22565.66871 0 - - - - - 185.5897 122.7 4 185.8891_16.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 81654.72284 0 0 84878.03459 79873.11925 0 0 0 57477.18716 59289.36335 0 0 45861.6797 81069.43915 79569.62122 91950.03595 69870.02649 57001.09321 68995.61527 85420.90577 61344.67789 76590.41403 81430.56005 96216.24907 82027.49531 0 0 82160.36206 53568.59483 82830.80835 81798.7586 75238.74413 56491.98513 61855.23367 94706.45809 93853.27981 69602.68443 77116.89452 51828.45858 77968.78595 75836.16196 71432.25641 62601.2821 78872.47291 0 53054.17852 79785.16777 91241.94945 71171.67028 77676.67212 75745.43938 75743.50911 93800.19745 82657.08426 78898.20981 49720.92807 65929.06346 72516.42338 62581.65772 63038.04361 77996.28274 92633.48541 90795.16538 103007.2552 83486.17797 82770.28382 81035.65684 91582.82062 85135.30967 79442.49193 80453.67095 72288.70076 74297.32463 58759.15973 78941.70938 61964.03071 55767.85526 79376.91122 83248.23329 75236.05585 83347.11939 65666.42236 93259.42068 98130.24773 81627.25666 51930.18192 73194.12659 42130.15756 70221.01991 52256.02535 0 80291.09259 64925.11998 71827.06062 58393.48718 60216.18458 0 51280.55519 64219.18311 65387.10347 67861.31606 71579.6737 79136.56306 95123.4923 65740.24358 84956.25029 64857.65082 68574.20549 55001.41826 69256.46979 79400.13453 84267.5789 71782.27176 73518.0324 89285.84641 80537.78112 69487.23565 64360.5438 0 0 70280.99902 70701.58842 58709.85484 66170.42138 77000.23427 73957.5556 0 68087.75235 69235.43223 73529.03666 93905.04756 78758.65074 74806.50211 66647.81219 66997.03571 86355.15229 66818.70192 48192.69247 105761.008 73061.03183 136378.4273 65758.08518 76983.40422 83009.20908 76700.20628 75937.99925 72496.57788 99491.00556 87505.74507 57993.28313 46764.08023 62901.18435 54282.58098 - - - - - 185.8891 16.6 4 185.8982_45.8 2208896.969 1180917.786 2633462.429 5268892.06 0 0 1149703.003 488001.8952 0 849164.2503 1630190.236 0 1009091.928 545491.747 2815579.543 674611.4863 567471.3157 851476.4055 2138761.595 307943.7542 2741790.991 387702.6239 851958.878 252636.6305 0 0 2963432.69 171382.0447 488247.1706 0 0 1111880.565 935600.3877 271651.5804 0 0 786109.2066 386205.7045 768661.132 226368.9524 0 327417.6287 216769.6925 215778.2778 0 0 1086317.774 2036657.564 4352586.26 3218832.469 4622787.166 6285393.925 0 0 440027.395 941070.1443 403677.0701 539874.8059 0 568907.9582 1399244.023 974433.5096 0 870926.9168 882876.393 0 2002336.362 510117.4701 0 757293.3666 523293.9194 0 0 0 1471943.184 830477.8973 0 1889434.44 552211.8336 2377868.891 545107.2708 0 1771171.266 1308809.808 380014.8471 1024961.694 385802.956 421057.179 297430.6692 1566604.88 0 1315601.114 0 0 1819193.99 0 1380117.774 2055742.224 3066214.454 3602344.879 0 0 1770726.368 0 327636.5148 0 1720324.261 0 0 0 2104153.018 0 215323.2132 752374.8992 3456578.274 138036.2113 2342884.613 240332.2414 248214.9297 2356815.288 0 0 3162135.94 304331.3357 1010958.441 1837140.609 31644.64204 0 612732.8599 1495119.743 0 863231.1097 1702117.291 2480946.757 1588150.504 455750.6084 49724.43849 146971.0131 581798.1898 0 2285923.297 0 2355927.143 86549.7951 0 5469409.316 4054529.791 3133755.63 0 0 922817.245 0 0 0 3239382.127 148148.4633 0 0 332286.5219 938504.427 0 0 0 0 0 1025108.28 1622837.645 0 0 272560.733 824726.7042 1479611.977 100246.1099 706593.2174 218715.6363 665445.9391 704959.4872 2595290.213 0 1138534.38 258172.5167 454730.1552 184638.7888 0 114159.7342 0 0 191913.5068 3932582.851 1778183.404 2411564.412 - - - - - 185.8982 45.8 4 185.9598_60.9 5551282.977 47076459.02 10813611.52 10765772.74 986012.9515 977049.3809 1006033.969 211504.4385 0 3951617.922 454921.7572 2010186.658 156778.0646 1759861.236 0 1550169.988 487208.2155 672062.4727 4127174.857 0 772178.0345 388087.3613 322448.3021 204317.5783 767488.6366 1014448.464 1492040.483 691080.1987 0 0 0 1100422.069 736662.8868 1969625.81 0 1170704.116 627952.8597 230764.9854 1713593.586 0 0 2284557.029 82136.58923 0 770186.0006 704174.4899 11694817.37 12002140.25 48945546.66 45918351.9 13018267.82 13148972.24 1069947.439 1177116.983 0 796570.5039 512417.0728 1020888.857 3335481.195 1489107.476 0 1140542.806 826164.0958 1735759.844 0 606951.1396 780324.3394 1322119.833 0 0 524547.6247 558612.0326 913187.9556 1033951.697 0 402561.798 485036.315 1090077.302 0 361577.7739 397736.1645 0 1105414.138 340574.6626 0 0 3264680.154 421701.6834 507461.5904 0 531741.6023 2950112.362 1173836.224 1139640.23 12053649.32 13501910.49 47081726.85 43612839.22 12845250.14 11774938.86 780446.468 817659.3784 1133939.14 422812.1888 0 893608.6598 1825159.929 465918.2049 0 0 1486166.364 289654.9765 449628.5235 4398012.63 0 449379.4311 876455.5412 523621.8227 467846.5301 6087731.314 919134.5672 805818.5662 0 408233.858 1551577.394 0 390820.5841 1130001.302 0 3240312.02 335588.4415 399160.8982 0 267732.8798 0 1665086.817 2315501.056 0 1534818.613 266173.554 965064.9989 902632.3721 11287060.64 10657115.88 47672797.11 38940993.94 10898323.58 10385621.48 232013.8012 222797.802 30824.14404 0 319145.6166 0 0 0 0 0 74506.81261 0 0 0 0 0 0 886921.2235 0 212996.7012 158940.3171 0 0 0 71646.00948 0 0 0 886511.9118 79067.78353 0 316408.5476 4974236.975 637750.4766 0 338830.5239 0 406721.772 295215.155 10851807.36 10841620.29 44416174.14 5096771.493 - - - - - 185.9598 60.9 4 185.9646_276 0 786556.7667 0 0 1623834.276 612544.0448 0 1318967.856 2504915.782 0 1416204.232 13703837.29 0 1558942.757 12384007.26 7401936.137 0 9561344.418 5783613.867 0 0 12678539.43 0 4283657.575 4505905.842 0 0 0 5753160.963 5006230.033 0 10067043.54 5257615.92 718197.0866 2674194.991 0 368517.6469 0 2524298.338 0 0 12637095.3 0 3765351.012 0 0 0 5756008.894 0 0 0 764421.8241 6192236.786 0 5019349.39 656331.0262 2655295.929 728695.9109 1388475.193 368714.0512 0 1051799.934 4644120.016 18086193.37 368847.5922 515269.0318 398588.3036 516789.2867 981727.2769 3711126.871 0 2920438.634 0 0 368468.6979 368123.3021 1388692.028 0 368536.6001 5746665.258 0 10623015.66 935863.716 368426.5985 16558382.38 4069211.996 1041309.799 370996.4705 369379.9455 1858907.981 0 921160.9278 1363702.81 692420.7443 0 0 0 0 0 0 0 0 2668490.776 437572.3297 205787.1236 2759958.424 20882540.23 3847276.441 10078765.03 0 9785154.239 7826690.613 4391597.86 6354401.365 0 0 542935.3645 0 2861918.587 276851.8697 0 0 0 0 0 3691202.982 0 5762674.081 668328.8029 0 119631.7694 0 0 770958.8696 12729133.97 0 0 3632941.655 0 0 0 352131.012 0 0 0 3207430.858 0 0 0 0 6715179.625 0 171793.4382 5152030.588 9414601.081 175340.0668 5776376.772 3673170.078 10415898.12 695831.6339 361065.9213 1227135.531 290524.3456 9644048.093 2517077.667 0 174776.6268 0 0 1051130.783 0 0 0 277822.5094 412731.7975 3201726.681 0 180087.3481 943517.1328 0 1048897.925 0 3561193.687 173634.9923 2196611.895 0 0 0 0 10213889.68 0 C14764 2-Thiophenesulfonamide M+Na Unique NA 185.9646 276 4 185.9834_109.9 553609.4775 0 0 0 962890.2891 1257709.99 0 0 289541.4026 0 1626025.425 0 125238.7978 835805.5357 2055239.646 1107470.668 0 1600877.356 1247232.857 258342.7031 244300.1404 0 0 426651.0363 0 703648.7722 0 80577.29645 0 1027743.005 1860168.68 581418.8677 819733.6112 846356.3846 0 1902780.498 1210158.85 0 0 1380490.169 1010435.453 2326589.596 2358946.223 1669795.569 954743.7539 598395.2987 0 0 0 0 0 5064962.415 375797.523 500815.8074 424783.7581 389844.383 538299.9714 770014.88 511336.1622 407442.6426 637763.1743 367129.3082 388456.7423 591370.9311 496513.184 611129.7279 636114.8751 576253.3209 453489.5865 628231.2719 649357.501 458328.4635 610651.7563 435502.0963 514323.7778 450311.0165 507703.0506 389298.4644 430309.7194 484050.1908 502078.0977 413927.7688 479876.1395 372967.474 432153.659 857931.7877 314800.7861 385803.004 483052.6593 412205.0793 317031.9062 336849.5708 383845.429 370621.547 188345.658 6248058.338 112578.9533 0 8973654.772 0 275056.1167 313017.9844 774223.3493 310436.9529 392598.8427 305848.6731 322949.8502 862892.2748 887222.1836 735992.6006 443510.3976 334409.0627 1704084.751 770287.7018 199341.9839 445352.0061 723919.0459 330259.5582 260762.875 484582.8336 300109.7071 319569.5499 306124.9286 454579.6191 327588.6161 346362.642 429921.1251 636251.3338 1078346.288 271146.2795 360543.85 255794.8148 797939.9087 353964.7724 1193815.68 404493.7106 282030.2907 313198.3729 573599.7729 689261.7494 394770.5963 186899.7104 132827.101 147587.4811 0 0 5639334.124 0 365426.2481 382158.9094 657886.1402 431559.0189 460510.1943 778011.1965 288344.2074 330268.28 837948.3673 395695.9152 574725.5423 341019.2803 593935.2925 987819.9153 1028454.437 325504.0572 0 436716.9024 416162.7575 442042.0358 406264.9553 402957.0536 444394.4067 1144468.76 323635.5277 361883.9407 321165.4743 831425.6226 1232580.018 288755.1368 595603.9536 354438.6035 329645.3302 231491.7254 375973.8624 322593.334 361713.493 355693.777 481340.957 129353.7043 126227.6029 0 282849.2659 C16552 Nornitrogen mustard M+2Na-H Multiple InChIKey=TXFLGZOGNOOEFZ-UHFFFAOYSA-N 185.9834 109.9 4 185.9834_15 260672.0656 118641.3096 0 0 81464.80463 78785.86092 96983.54037 87540.95216 88705.7029 111535.8712 113557.4013 84654.82457 100324.8266 91170.74922 112762.1483 122125.1942 66300.27004 106907.1215 91166.24522 94766.89376 120492.8775 71138.07321 786133.5651 75550.63104 95852.95202 95613.81525 76820.4184 109141.2742 112113.0627 88839.63309 177933.462 116495.7072 137489.0944 66571.18974 81708.78532 76039.6122 95858.73074 102361.4833 97885.86952 96948.52816 95531.3836 76116.77502 69371.14651 71548.78679 74426.84118 132200.0417 0 70930.80435 0 0 21479.17704 0 201422.8279 117300.3599 213051.2604 170047.2547 218194.4999 128773.9516 157580.9249 0 261450.5337 175158.6475 316674.8809 228191.6134 270474.127 130549.6788 169264.2655 124394.4834 78020.21995 176202.9992 142548.1917 159674.0208 81138.9987 145182.6812 102068.8594 104567.726 140493.5315 276534.8805 170309.7153 98810.61411 128793.7185 252547.7381 231958.8566 123982.1237 81288.34867 178336.1779 67644.78977 0 68853.86562 129847.9536 79764.10046 110799.2436 57452.75257 144689.6067 9080.384233 0 0 0 0 0 51396.60856 117617.0274 132049.9715 142582.8565 154515.8995 145890.3815 166804.4629 115188.8229 0 230273.1537 85181.71426 147221.213 56225.76095 262924.1493 125335.3758 180570.2136 163309.6971 110088.29 84252.62089 80622.75738 151112.9765 113016.5932 157809.7962 174380.6031 136566.2659 226792.6088 79336.95852 26322.93826 0 45735.53837 0 160015.8004 185143.9839 91395.02617 46752.32678 147814.9321 119775.0364 181980.4446 217574.5568 115547.8986 113988.349 191362.6286 51363.42665 54816.71502 0 0 46147.23594 0 179155.0102 124230.8001 175075.8459 292076.2188 114349.6765 97581.13875 78337.613 75470.99513 123721.4929 137009.6083 135978.7555 131131.3941 69942.0471 0 97688.4604 100619.0947 0 118152.0639 48783.6771 147463.114 88729.92652 151184.0687 195757.8584 145649.9428 201994.7528 77888.5566 65427.94769 42176.33473 143058.219 242293.0925 379508.5346 109329.0942 89023.64894 100234.9961 175325.7924 117193.7004 48499.36886 149045.6376 105747.9401 150777.8468 68601.46784 0 58060.41027 C16552 Nornitrogen mustard M+2Na-H Multiple InChIKey=TXFLGZOGNOOEFZ-UHFFFAOYSA-N 185.9834 15 4 185.989_106.6 1030737.996 1002177.002 397632.2744 0 544255.8827 582735.0584 756564.8152 1129000.46 842978.7784 760793.684 750771.4233 537159.6851 469964.0072 526692.2002 499031.0892 767035.3434 618824.692 696756.5718 667439.6408 570851.8641 925069.2284 599583.5825 416523.4127 662679.1202 529083.5683 618584.5813 526720.5022 634343.0214 558679.8676 345365.4528 563092.8516 700032.3017 1269900.975 1421044.08 1306973.875 1178225.272 1145592.136 971377.1066 364072.4758 1081529.156 571468.7263 527264.0226 650059.7692 1090418.423 577657.7379 1117698.218 0 0 0 299633.1504 0 244033.0244 564955.9957 839581.3036 1282429.115 933645.4957 1498461.36 1416900.869 900157.1942 625989.4075 937132.4641 1030157.797 582051.1361 722967.3436 1428478.239 756570.29 667593.8617 678746.5166 783754.1808 605125.0958 1111472.772 898377.9055 861047.7656 882445.4406 945629.2379 510637.9523 676035.2532 898899.9807 1054219.114 466244.2761 472483.0747 916001.8235 502606.4604 796202.8521 601326.2933 701862.8067 487118.1122 409333.8472 749173.0489 476463.898 617314.846 837140.2494 446406.1244 502862.5595 319168.6397 0 266883.5148 92081.33627 464641.0265 498847.1639 1011919.385 1183585.421 1773971.864 633494.5066 515243.6765 559091.6052 706139.5049 696506.5318 762378.2908 803183.9495 575740.7585 769114.0529 1131589.941 602568.2889 591059.2493 754222.3617 948272.451 541469.3665 431504.0926 488693.0367 608459.27 555996.8671 835644.5295 560179.327 705132.9104 667379.2216 605802.7951 1242550.346 484612.4267 1630234.306 955321.6992 731683.9911 524987.7586 841014.7974 589896.1321 477876.2237 580044.0273 554599.1866 841170.4381 621901.6943 787946.1451 633576.9565 299563.0476 238152.4027 0 357735.2575 422806.557 402811.1317 528317.639 746520.7043 971359.2315 692212.5709 566823.8257 538078.1041 779644.3027 841589.1628 671355.4719 1841230.026 564644.6529 521758.0044 534097.1716 1822809.74 1302030.819 662590.5271 1276337.433 833059.4549 538870.5567 786612.9451 833849.6097 768575.8169 744830.6749 702311.0994 580710.8462 768032.6752 658895.9576 501609.7756 467347.0446 565261.8985 953338.7623 533152.49 929582.7058 475948.8458 570079.2289 578160.0048 534885.3158 705460.5167 489503.5475 285404.9316 588852.8009 274713.8589 449153.379 - - - - - 185.989 106.6 4 185.989_14.7 371209.3802 348867.6708 301177.2948 283756.4806 296329.5755 309922.869 389720.3719 338771.8965 337842.6349 320704.9328 315743.5423 324361.2364 268044.9962 278752.1082 291890.7171 284372.7913 287089.5318 280900.1377 317262.1178 301431.2788 324967.9562 313623.5754 246456.003 311428.6565 293799.6819 308267.1776 339019.1313 328426.0457 321804.346 305315.2799 338496.9544 304788.4852 332364.7511 260811.2484 340404.1432 236136.7938 314399.0257 367448.6412 265325.7692 360078.1328 334548.3028 311716.7418 337961.2791 307475.7422 301007.1433 357413.61 0 310366.1865 0 336471.6471 314328.9002 334509.2608 305781.7646 335907.9059 333102.4273 326760.4961 367262.6252 279595.198 347393.7394 342135.8291 300713.7626 359032.6334 324830.2336 306352.7494 338883.1368 296238.1612 239127.7122 321324.9601 268353.1274 289856.2328 312047.4804 330557.4034 322011.2126 357384.8714 328869.6441 290282.9755 307440.2345 309668.1146 311616.3286 282526.6523 293973.7482 337961.3096 303777.4913 304612.7102 337619.2857 333864.8952 279145.7797 315394.6545 326432.6444 335853.7364 324948.9657 312143.8518 237708.5961 295111.6236 321720.8387 306127.5678 324141.7765 286715.4936 345243.3988 304198.9642 313248.7112 344027.0962 268204.3126 332853.9281 300181.5814 282615.3713 321847.9137 315970.7368 307656.265 326507.783 338202.8457 318654.575 333731.9036 309564.9657 365987.2036 345139.2209 336795.941 306950.4678 290541.6044 340107.8617 340197.6356 237261.1187 321519.3009 341743.2209 308533.2356 326649.8134 381320.4549 254614.6181 336643.8614 302253.416 288680.1355 299848.2789 341357.997 296296.1796 296776.537 306868.0634 297780.129 304345.0143 311429.4494 309500.9851 326389.536 361996.2839 224711.1938 305132.881 0 303714.6728 310489.654 329734.84 330292.9355 300418.7629 304864.9788 315647.9799 320312.797 340892.7753 327819.761 297786.2745 316443.2246 306965.2064 337839.3139 298014.8121 285203.7881 321066.64 306568.0809 302090.0684 280619.7872 303850.8018 287798.1869 328463.6409 252610.349 309395.9856 321671.1054 346286.9255 279675.8274 361461.161 325939.1283 306712.4902 344194.647 261496.4879 349138.0151 326602.881 346452.8637 309443.6804 323186.7404 300775.8115 238026.9992 330521.1419 311442.5565 337728.6885 308242.6986 205256.0295 329476.1619 - - - - - 185.989 14.7 4 185.989_288.9 1409985.328 855605.3739 695279.2802 376264.3783 919891.1825 565843.3994 613420.8292 631253.2413 623607.0548 963324.8707 496149.0432 743852.2385 948872.5324 916451.6101 941103.9751 458510.337 594007.41 933578.6261 532371.7436 1213327.35 942247.6368 830612.5786 802581.9799 1227805.758 697658.6117 496234.9175 591834.7901 786245.6208 568148.8177 532829.9443 894066.94 1381466.165 568804.2226 608812.7529 649145.4587 569516.3659 490024.0587 723046.4288 913081.3504 543644.5858 607329.581 1257823.426 770521.4229 919520.6963 735956.0965 532680.2777 0 228111.4268 0 222120.6563 233242.6431 251312.6245 1189682.469 481017.5756 790253.3046 793731.122 497577.5486 896606.9784 519375.6403 578947.7801 854651.6036 879242.3399 730439.1234 1300720.5 685794.3994 884035.1879 897079.7538 1259051.48 924034.6724 1850295.723 707579.0444 1229609.83 641863.5754 796256.0541 614768.6884 625359.2231 637813.3545 832905.1597 646297.6399 907580.1342 842624.712 1538595.878 858022.1527 612100.4261 883592.9734 905512.3914 691421.2513 574256.0883 688292.4381 698088.3923 617927.4512 541231.1863 874268.2664 822791.6788 360116.3565 111491.8341 276559.8065 213759.968 106673.1266 59267.89323 809962.0038 781102.0596 1110667.686 557285.928 608085.8947 908094.7288 1384563.382 1239322.934 804653.2033 409071.8269 833657.0106 977438.1727 966698.4511 1114472.991 549907.2388 569352.3061 606944.4119 557838.5505 1002780.901 727872.003 792790.4801 911097.0095 653262.1565 702940.9335 748641.5527 930630.4965 383109.0744 843057.7549 1009011.222 565332.4751 558532.4996 579380.3223 1080424.555 747918.2513 1021480.199 590284.2 769182.4435 1145603.58 790729.2885 985707.5807 844744.2503 904234.343 604328.4235 305190.3776 0 159048.6395 167404.0197 81607.26709 554328.764 952223.9629 1646169.409 680375.7283 763686.742 1219055.339 1214326.649 580265.4614 1114000.823 955755.7315 1207275.213 818132.0994 897761.9658 684625.2714 786951.2608 1066854.605 295835.7503 633139.8833 626904.1694 932358.4736 728974.8911 889270.443 671204.6264 642626.0042 770332.3968 670132.5026 619590.6591 911953.708 808929.9873 782648.395 1131142.702 640236.6998 568141.5756 641725.9497 748422.4979 561784.846 1040187.275 832236.8615 900124.798 265421.0925 108143.7487 288617.1617 579178.967 - - - - - 185.989 288.9 4 185.997_279.8 1946812.799 813532.2762 708562.046 256134.0791 1475153.256 1377948.255 2254053.618 2134729.26 1581637.12 1116818.094 1516239.576 2149576.649 1948466.22 1066504.595 663514.2263 598157.1829 748004.7677 1068789.25 1082275.639 1091819.569 1681818.611 1843974.743 1654879.081 1267595.983 1738284.569 1110452.854 1860950.225 675602.7405 802546.647 673108.9328 852182.8189 1599663.804 1947565.233 1586004.532 1012080.288 1853258.441 1311732.842 1319332.744 2294669.043 1658927.627 465715.4748 1139921.857 860244.8507 568745.0022 1150190.868 1417581.995 382684.9185 1262535.224 860331.2923 432354.6443 754583.4828 251329.3573 1425030.569 1271207.158 1178268.398 486829.6198 543205.6583 1514396.397 1328000.405 1770466.081 1586765.399 2051654.978 1978045.83 1395279.539 855013.4174 2035394.678 1936709.185 2720235.431 1849637.661 1569728.066 1669560.206 969430.2748 1725489.67 1270006.842 1860947.501 1722960.77 1376796.157 904402.2391 734496.7533 721390.8273 745019.4344 841961.8363 886603.4011 1286833.883 1233354.333 1861584.115 1760113.523 1830945.337 1833024.288 1602109.26 922581.1546 1279797.722 1742185.743 1439456.977 396729.6271 152793.7349 316586.5873 191076.5531 200698.487 351853.06 882333.5081 1419265.907 1481350.22 1713434.475 1895429.99 2026374.736 2189580.548 2514434.522 1505268.02 933406.5434 1294547.504 904664.5154 870943.7056 1009341.726 724484.6756 629688.0796 1013647.283 1742078.27 2085698.699 1562302.496 1240369.647 1439752.752 994734.7887 2246159.877 1671412.967 1675390.753 1815170.586 1546613.684 777768.2834 465137.1288 378572.4681 1081231.341 1912268.784 1667684.365 1034402.959 1759936.068 1585902.347 1694002.982 2091362.82 2288389.967 1622053.772 1184638.725 360505.1056 345072.6828 0 0 0 0 1668894.985 2199726.075 1965121.07 1731639.97 2037125.472 1758327.17 1918080.191 1567342.813 1402268.626 1000895.937 922527.0709 1561641.155 1720661.078 2233176.186 1140384.672 1154383.055 1083224.065 1452068.076 1646807.696 2140692.803 2013556.324 637002.1493 749026.6541 447580.6391 432906.4612 1238618.612 1639002.25 1914220.254 1546199.879 1819847.014 1309246.211 1342305.516 2031808.126 1636782.328 1883796.128 879778.9581 693813.2069 833584.6369 1123144.079 445421.8403 168986.3364 766624.4362 1746485.293 C20170 Benzoyl isothiocyanate M+Na Unique NA 185.997 279.8 4 185.9971_19.3 115733.7475 64682.7136 44377.67772 74086.08409 181020.8258 141693.7251 187863.1886 97578.80963 96391.83709 103990.9734 140289.1858 65160.01472 59610.49195 46011.44718 0 0 0 0 85200.38174 60887.63133 53288.04639 105312.0748 126567.227 74537.81551 138723.1536 110373.5302 81376.58964 0 192155.31 0 0 778145.1697 76337.11515 56236.41261 67972.68207 48403.3359 59379.91603 147282.7239 56859.7302 84612.27857 93653.63589 0 52998.48072 0 171342.9174 80458.32328 44897.59502 66249.19436 70866.99304 116195.3897 78022.33814 26959.12607 158413.0853 223417.1109 179039.2916 169867.7568 0 118581.3734 23856.23803 128963.8815 44819.55397 71151.08131 374622.4045 303663.3345 47793.37907 183948.0524 212591.9573 96869.55971 75595.01389 267000.0504 84250.2969 43346.75767 94456.35173 104638.8795 99991.26943 82984.53907 121258.421 703667.0102 0 0 561319.3327 91141.71982 40450.90809 0 30286.52984 41375.18692 119169.2148 103080.0412 65317.03337 39151.54012 44666.96394 119382.3031 122756.0888 119819.2349 0 0 76757.92471 79378.12678 69875.43526 80914.87526 114823.3571 149148.9148 90837.96274 118824.7961 122700.9049 102887.515 82610.5691 124044.678 81050.58057 48101.37343 131779.258 25448.33962 31356.70801 48980.96793 0 26849.1753 33630.91316 52421.32572 82483.99382 200759.6767 192137.6172 146781.3345 121233.0466 84819.61911 104067.7777 90470.68691 84793.88905 76988.13637 728405.9819 0 0 88865.04827 101314.2465 49001.71797 80617.73459 123467.8267 80953.05535 92084.21056 79393.06681 118061.6094 127471.7557 61906.58721 54583.06562 0 764024.6826 52255.97797 65484.57098 71775.04758 90362.86506 101238.2366 87560.05936 94468.55997 90065.88447 100327.5509 84150.54124 70392.7716 71518.37738 776029.9569 201496.7437 80257.70984 97559.70832 75695.64379 85076.85742 71951.50835 81742.61277 100508.3307 92763.38958 98462.57866 90002.12825 56563.01913 46635.25017 654817.1454 71369.47576 89148.20623 85940.03437 79306.71383 87544.01747 70834.54051 143819.782 83661.88066 102479.0149 80854.13899 84238.36029 69476.94435 56824.21397 83620.54195 85173.52007 80024.8968 76870.40356 77772.03991 77352.07152 C20170 Benzoyl isothiocyanate M+Na Unique NA 185.9971 19.3 4 186.0084_108.1 293658.2863 447355.0733 532873.7102 563196.3987 1154546.907 993175.8037 480356.1483 469123.6864 559655.248 374398.1974 596277.5576 970504.3845 430937.6461 280232.8299 441711.4881 973706.8083 472232.0582 285569.3493 805137.468 382955.7647 485529.4735 1740940.364 346638.193 363085.6516 1295099.695 1496930.151 340371.3969 996603.5797 824659.0766 533552.7936 530832.7354 301443.6496 897216.2315 434904.3587 379695.6061 979222.3524 469557.8621 600501.2836 450116.803 282586.225 376113.7151 1520748.585 1624002.774 1051775.782 973477.964 1304136.602 468810.8006 448984.2214 496173.8776 712692.5348 934157.6945 1002015.212 139635.8284 1261321.996 236430.2829 946339.8515 591425.1601 801863.2448 647191.8717 566732.6593 1060485.912 1041252.476 896951.4665 555454.5383 371548.8304 919790.558 598440.2366 564251.2967 633736.2147 588059.385 1086703.635 873898.546 1127540.895 1105563.885 351052.3833 576494.3544 691242.6545 979757.3834 834160.2049 771933.966 365484.4805 634174.0226 122631.0178 315426.5268 627698.2551 1196728.753 914403.5585 662112.5273 295882.4979 603009.8143 934429.7173 509486.0623 1019537.678 282893.7458 877145.9032 1002030.776 444464.4842 1008613.128 546427.7246 477026.639 777335.9726 459223.1303 756590.1167 432354.8759 979230.5554 375076.698 344544.0754 553982.4217 422893.6868 587643.2623 591755.0974 369162.0375 2109577.813 528019.6296 466438.4815 523414.5687 461203.3226 386261.7478 333185.7082 409774.2037 765034.4831 662236.1775 372288.2308 312439.8523 839915.3158 1308843.901 329471.9364 488532.0021 2031675.263 1775763.948 1648418.547 587984.6329 700003.1839 273213.8208 1056300.533 333171.535 601659.2988 343268.0864 571018.9602 684988.9523 544807.9354 390718.5979 639216.9474 529580.2965 375105.0443 300763.6026 270189.4434 317471.924 547465.29 613161.7151 331186.4244 622057.0319 447270.2426 733000.6981 285129.9436 713650.457 488538.1399 861557.7169 345682.8905 637085.0085 1364321.064 619182.6179 1515027.236 1387133.774 134982.8892 1062415.794 262201.8187 499044.6187 474204.9852 1047628.959 897673.4882 897877.0454 329022.7975 398144.771 1455472.119 1244358.018 1298448.024 298658.5151 1338905.351 334360.5198 823585.3176 493325.0603 1027546.977 286518.5895 489238.2836 459349.9658 656818.7487 685982.6423 759055.6878 258283.0099 800362.1678 C02703 L-Serine O-sulfate M+H Multiple NA 186.0084 108.1 3 186.0084_254.7 321681.3139 1107707.853 672126.7261 428831.035 559636.4073 857849.4617 494899.2353 756247.2004 571626.3287 679418.292 738201.0677 698097.94 482095.4408 455979.7467 500036.8496 597418.4776 369350.0998 834387.0973 578163.1712 996712.4362 549213.1431 564627.9252 521284.1734 508661.3832 775033.8348 597055.4992 611456.657 421149.0169 770812.555 622879.0006 1183212.198 527107.0183 694473.9745 990971.0431 861131.7815 635133.9641 645454.4437 753366.3224 508372.0995 934739.7823 650261.0786 887163.1146 612722.0713 478795.667 948614.0882 759447.0986 338501.4654 1060740.136 705532.0468 1010546.649 604141.1851 636453.2128 1003554.064 455361.1347 473700.699 793807.9166 622874.325 1145323.879 967847.7552 949953.655 858566.4584 715400.5964 810469.0486 465105.5726 689283.0604 613240.7237 715745.1074 596465.2254 854976.6253 386456.8122 657869.0205 729337.7616 844346.5542 494640.3331 788252.3234 469998.2645 890159.1076 111205.2122 830952.6292 659612.7546 681576.3912 529882.4695 471455.0237 736681.9177 445825.6626 723957.2478 618364.9722 780681.9055 872214.1779 619389.6807 598520.9961 881817.0697 450425.379 584898.3384 787860.1597 388247.493 597495.2286 581682.7609 982297.8682 689417.6302 626767.3762 405615.93 1130402.225 567204.5952 653772.8971 485903.3856 753292.4759 720903.6935 395349.0633 619174.0089 865478.043 779650.08 946198.085 1038928.496 621199.5915 665318.5892 673978.9815 591574.805 519026.0887 825099.5697 920232.9536 701678.6302 666622.1247 975294.0122 567036.7594 488614.1105 565574.6944 493549.0611 622829.4923 629164.2514 713929.6821 353706.5264 740914.3438 335810.6715 762994.2205 880465.4925 842153.9991 842213.0465 538903.5615 724109.5822 725662.1437 578441.2512 485125.1794 330073.4464 439503.682 548137.9417 448380.2533 746650.3548 777803.7019 834281.4557 695123.2267 686783.9901 576129.8986 866666.006 790692.107 629021.3697 716761.8354 872659.6731 1030398.032 506437.004 679728.6013 442492.215 517188.3799 495459.4263 355831.8117 313097.0029 582897.2708 770950.4003 905589.3493 667467.8552 673054.9705 902253.0433 439063.1867 510908.734 358984.3712 1158815.414 834558.6037 645709.3528 445195.4278 617004.4867 423615.5772 727998.8997 778282.5975 310033.0901 584632.1634 792149.8516 469138.8489 919615.5559 890427.3789 830109.2901 861380.4931 C02703 L-Serine O-sulfate M+H Multiple NA 186.0084 254.7 3 186.0185_258.9 4302979.283 6751451.165 1674929.049 5934634.676 1897948.631 2448161.733 4593307.469 2094231.148 3031357.841 2191391.162 2410033.122 2222081.003 2712315.723 2116096.255 2609492.764 2402810.25 2522297.358 2197138.933 2016483.009 1893432.509 3133584.865 2467553.001 2814630.926 2063411.913 2497238.353 2010494.181 3605761.804 3751158.808 1985970.967 3185838.609 2893784.917 2717345.591 3107045.486 4077014.049 3053800.912 4708335.964 3418426.227 2400478.745 2691798.959 1972550.557 2354923.105 2518422.699 2613807.606 3144588.945 2699772.322 2712056.214 2492215.673 2502809.524 2413610.652 4230015.158 2666544.985 2880102.158 3493026.136 3381186.671 2850969.28 2941125.799 3842898.522 2222988.562 3029187.84 2965392.542 3686758.789 2730958.938 1647817.332 1935799.565 1993910.411 2296672.022 1643274.048 1273755.411 9050726.948 4448044.552 4046657.035 2801354.622 3701952.243 2652401.474 1695279.481 5071326.832 1935777.435 2100059.522 2668442.261 3837539.626 4280336.254 1946233.601 3130974.397 3096873.095 2847779.614 3043479.375 1490334.555 4075140.767 3663361.999 2822851.922 3165913.687 1292902.754 1831312.168 1642080.505 3946887.748 2572673.581 3033819.889 2484316.544 1571631.375 1144006.43 0 1458735.532 1032608.786 4705926.377 3816323.341 2030990.9 2120805.174 2025354.363 1383637.603 5929601.904 4326752.205 2813152.468 2527811.591 0 4069961.343 4406142.495 3411146.993 2502904.83 2094971.84 2567644.437 3242929.222 2859032.327 2809723.457 0 4100459.993 4135811.561 3520837.448 3696735.693 4377062.876 5485442.365 4498174.613 5050347.811 6012240.731 5210176.342 4248439.507 4734057.474 3973747.175 3966088.838 3315750.399 0 3581586.923 3226556.717 3290370.69 3832339.4 3746909.038 3978273.677 3446290.748 3078280.802 2593767.54 4319029.813 1196408.171 3512219.968 4509046.667 3524976.21 3292647.196 2540035.84 1539579.694 1214978.194 4315659.13 2457918.654 2730906.879 2761439.999 604856.9155 443134.7354 1582908.75 2108288.497 1478370.777 3990082.114 3890622.072 2196531.78 3058573.861 4641373.58 5207310.118 3954752.296 2132169.378 1159189.857 4021067.23 1850881.582 1712297.13 2581651.656 3635831.264 2669933.135 2554990.272 2918718.428 4056831.443 4254838.548 4995654.013 3535896.009 2476343.006 3656073.71 4470140.577 C01111;C05823;C06809;C12876;C19296 78-Dihydroxykynurenate;3-Mercaptolactate;L-3-Mercaptolactate;(R)-3-Mercaptolactate;Acetylcysteine;N-Acetyl-L-cysteine;Tiopronin;13-Propane sultone M+H-2H2O;M+ACN+Na;M+Na;M+Na;M+ACN+Na Multiple NA;InChIKey=OLQOVQTWRIJPRE-UHFFFAOYSA-N;InChIKey=PWKSKIMOESPYIA-BYPYZUCNSA-N;NA;NA 186.0185 258.9 4;4;4;4;4 186.0274_135.8 1700719.409 1818376.995 1624789.526 2986131.559 1963831.66 3281507.13 1680375.79 4075434.348 5957752.577 8420738.159 4632988.429 4696091.637 7409888.86 4496291.235 5407115.938 7651828.757 6655590.571 2981253.524 4604041.418 2490610.367 6546036.391 7138862.971 3613079.333 2095667.29 7779953.443 3293800.533 3245053.127 4694094.782 7060128.432 7212191.693 5370518.494 5265198.578 7013689.813 6255796.912 6488021.919 3980071.939 7337837.726 6766342.04 3396305.498 4761161.501 4305367.039 9952264.075 11076085.78 9076133.645 7737236.064 8879133.782 2684388.291 2405354.395 3523289.86 1486464.628 2249436.674 774820.5913 986799.4064 2411133.561 4237743.047 3041098.351 2950719.864 3184155.751 3354682.129 3802215.222 1683907.774 2998298.176 4611866.034 8395153.017 5113568.24 4581805.6 3516135.247 4452209.297 5205043.912 5019672.518 3446633.581 5961279.53 2209478.056 2013642.698 4775751.863 7493771.91 5814763.238 4379901.804 7582677.835 8304931.916 5050460.188 4734409.326 9486040.541 12218409.47 6705327.166 13903149.2 9183968.615 6548933.04 4793988.385 11088213.68 4688719.655 8274152.387 8993706.922 8408827.129 1210331.229 2905356.273 2288233.887 541903.3411 520011.6296 763695.0341 1481838.348 1061748.835 9751323.96 3501411.481 7776908.577 3929781.218 4783562.068 6966306.423 4931341.298 4840754.622 8149417.625 3615345.313 7604647.998 7858819.979 4640132.482 6209881.386 5674997.365 5081393.892 7456792.043 5545799.808 2437044.109 916228.6202 5560630.707 4914331.331 8908324.825 9640601.186 4982323.757 7863266.847 13326793.5 11939029.71 10768962.17 6611780.177 11338509.8 4698557.626 8702399.535 4495335.012 5582263.542 5241525.077 7576389.226 6251075.463 4600686.11 6056879.831 519490.0706 1088526.391 619087.9139 557327.3892 1818304.448 1247099.355 1384377.92 1342594.67 7410166.874 1662960.507 2695918.838 2678972.744 6758088.517 8136593.843 6039393.055 8803593.567 4473839.181 7561030.985 9507087.241 11156976 8746530.552 7296457.424 5345736.292 7637237.871 5516438.277 1337983.478 1323550.372 9815013.207 11694587.92 5576972.508 2004888.729 7090291.697 8592357.179 10519246.77 4306547.528 3534007.138 8135201.038 6748795.953 6445814.685 6851026.458 4866722.35 5099296.787 9263177.219 6275187.079 5387869.242 806321.8689 1334514.362 742246.2422 1136026.457 - - - - - 186.0274 135.8 4 186.0358_79.3 2121764.598 3321860.429 1230939.32 1192860.668 0 0 0 1480613.969 0 0 3398825.685 1913047.483 1798233.557 1089462.379 0 0 0 1104517.648 0 0 0 1641861.62 2327412.369 0 0 1508480.956 0 0 0 1200215.954 1948038.676 0 0 202880.5026 1510096.314 234025.1344 0 3327448.591 0 0 3148481.126 102916.8388 0 0 0 0 1069550.057 1309188.958 2256359.663 1031504.321 780977.0756 690618.5684 304961.4731 258621.3812 0 304270.9001 412742.0795 630343.205 328111.7525 917258.7792 0 2347311.537 0 0 279682.5109 2129250.568 511291.3255 0 931733.3193 2312387.014 0 0 259426.7802 239481.0256 596113.7479 599979.7349 224425.8867 577802.5112 0 289875.6061 881712.3275 656083.0884 0 1315661.017 3654999.353 1165943.418 245649.8213 0 492022.6668 1308808.297 223367.6549 1153881.661 510261.6655 0 640724.8016 754821.914 1153637.094 806035.0969 702494.0568 1075689.812 336655.4377 0 0 0 1367923.356 358975.1737 0 0 0 0 1751849.571 631831.3069 0 1800385.669 0 224566.9883 172480.8976 280937.6379 0 0 171187.9054 153986.8374 602527.0125 161321.5592 1503282.313 276091.8292 877731.9229 176848.0557 6320700.859 1567272.192 0 1405917.491 4120831.807 681902.1934 0 522088.6341 786801.8813 2449368.587 378423.0054 122754.7032 144091.8992 220979.7555 564567.8241 508803.9595 696468.2117 620399.0598 348622.6532 304399.3075 71800.39512 124460.3451 1024003.272 0 1121235.341 0 0 0 0 0 204601.3911 335794.0914 119804.5573 0 1775138.267 0 0 0 164053.1047 0 0 0 1449181.483 0 694650.5602 0 3230257.578 3446952.534 994327.1535 4151295.523 463223.414 919594.6834 0 0 4526438.136 0 3080309.305 768379.3504 1233975.677 307189.7199 355419.0098 487525.384 2712250.055 C03066;C03079;C05947 3-Hydroxy-L-glutamate;3-Hydroxy-L-glutamic acid;4-Hydroxy-L-glutamate;4-Hydroxy-L-glutamic acid;L-erythro-4-Hydroxyglutamate M+Na;M+Na;M+Na Multiple NA;InChIKey=HBDWQSHEVMSFGY-SCQFTWEKSA-L;NA 186.0358 79.3 4;4;4 186.043_111.8 0 0 0 0 2213393.124 1635048.864 0 1018458.887 1210765.312 3068959.065 2047483.671 1959530.42 1799950.28 1468632.766 0 1922183.905 1193176.463 0 1431839.808 1014869.587 2088893.857 3383976.111 765708.5508 733205.7527 2142854.586 2705062.005 1019542.358 1777116.714 2176996.85 2105418.376 767195.461 864345.2633 1745152.649 1253322.768 1574868.408 3699244.603 3366697.253 1154080.708 0 484159.1811 0 2690649.634 4293151.506 2525330.517 3771854.382 3619749.701 250676.566 0 0 0 0 0 0 0 1576714.745 0 1363088.076 0 0 1129880.964 0 3070639.223 0 0 1404285.684 0 1066243.767 1479059.424 1448590.343 1289479.185 1239430.67 1339972.382 2493520.872 1331842.988 1348797.39 2914157.135 920664.7812 1230072.179 1001491.166 1965120.356 0 0 3204815.261 3627886.171 1985726.392 4339664.933 1886491.141 1616373.795 1654005.543 4442419.961 1048358.966 1214763.973 2351727.396 2256002.504 1688959.111 0 0 0 0 0 670371.5793 408534.0568 2926573.806 883022.5159 1598037.276 913555.2684 1313275.786 1447398.876 1709469.916 1742515.512 1376349.953 1061247.478 3386663.017 1863501.677 1002788.972 1127210.248 866639.6566 1813629.22 1719034.671 1439078.305 473514.2352 295206.4905 1825794.639 1257786.506 2511035.365 3962059.662 1339348.941 1492650.201 5976353.194 3480784.771 3653195.095 1681599.735 2938185.23 973439.3602 5575843.435 1447537.374 1285202.032 1828593.981 2562240.691 1344578.775 1709646.423 1635849.412 384004.6863 865943.5643 551204.9001 0 289289.6623 0 0 207830.7405 1787362.502 1780931.442 607553.178 765994.3458 1595404.009 2061437.765 1479262.331 2153028.239 1257849.893 2556368.157 2664681.698 4192644.33 2953240.738 1925650.886 1369542.611 2296313.924 938583.439 241982.8168 218718.0972 2285917.983 3091953.013 1763962.328 361750.6697 3082806.193 4118029.084 5227751.194 2906724.614 1244575.565 3518550.721 2386466.971 4611171.251 2101418.351 1337318.426 1438022.298 1725839.529 1316858.32 1130997.616 784349.1236 205876.6274 0 314300.0815 C01100;C02273;C04354 L-Histidinol phosphate;Digalacturonate;Digalacturonic acid;12-beta-D-Glucuronosyl-D-glucuronate;(1-2)-beta-D-Glucuronosyl-D-glucuronate M+H-2H2O;M+2H;M+2H Multiple NA;InChIKey=IGSYEZFZPOZFNC-UHFFFAOYNA-N;NA 186.043 111.8 4;4;4 186.0658_96.1 0 0 0 636343.0356 472073.2716 629314.6446 204265.6863 186777.548 0 0 247562.1282 0 0 0 0 0 0 0 148145.9902 0 155555.5711 1332849.899 384866.4282 235351.755 0 844000.71 0 0 0 0 309268.295 0 0 346823.5899 0 0 0 0 119695.8917 2018050.069 0 714968.8996 0 455138.4734 1152198.029 1045014.851 289706.1557 0 741165.7279 615297.9327 1248763.852 1432261.604 347774.2466 441487.8841 218863.2772 316453.5499 0 266042.2027 0 0 0 0 0 0 546381.2846 0 242202.4199 281035.7034 0 0 252958.7829 186998.9133 298743.2074 328563.0301 220951.8913 227914.6855 221436.9936 724667.81 0 1176147.309 0 0 0 204525.4937 248695.9483 2532533.686 222469.4981 173469.6835 294026.6445 482800.6125 241978.7679 348716.6628 481833.0971 472589.4108 1453369.456 1153905.511 679976.5465 702347.1398 779183.4386 774015.0053 286517.7319 285650.6494 679106.2211 1410015.098 2987920.919 274718.8962 746602.4098 315140.4185 278687.9948 792572.4236 360207.3458 275545.3435 918881.7256 397664.7427 410456.6 295510.501 0 371849.3179 381338.6725 421733.6027 259706.1483 273250.3536 357363.6319 0 366604.5444 373344.4526 512630.2629 373388.225 1222057.036 2085608.922 399556.6677 291748.9107 0 207470.7014 0 306630.6401 301354.3444 357441.3168 396748.3602 411192.0665 510862.6336 498666.7087 520639.8704 648860.2198 678320.7077 806684.7875 380602.0826 463250.8432 174057.5723 194016.2885 373042.9857 0 242980.9991 205874.169 449822.4504 440359.4915 285637.3144 0 437274.635 288354.6081 512906.7695 539021.477 3372175.786 1411564.394 0 1181619.36 321759.4641 172525.2982 172131.5723 549561.3273 617898.3734 1372924.741 271262.6624 387659.1424 578394.7921 561502.6366 529457.8912 377135.3925 726658.7312 427542.9107 1006440.272 388708.956 353258.9944 458223.8864 544173.5771 408256.5654 422109.7869 394307.8398 472570.7289 857959.1612 1214584.385 C19117 Cyometrinil M+H Unique NA 186.0658 96.1 3 186.0761_44.7 4969241.123 250918.7737 271610.4849 266872.3714 1777364.559 1978466.308 1397373.261 1131785.451 4033917.854 1450573.97 1153768.722 5065531.312 3081547.633 2010522.653 1718768.684 1349688.128 1797145.762 1331235.896 1834404.518 1192237.526 1440302.194 858691.5818 2090719.758 2180773.149 2918875.79 4723082.7 2195199.322 2208828.707 1151686.816 1621815 2380848.934 952949.4168 2920997.833 1673757.102 1150609.814 2767150.615 4219977.009 3357492.695 1512511.351 1833894.881 1253227.729 1817071.159 984466.3942 991759.878 4337642.472 5486068.117 619916.5787 794050.4244 692781.0535 450888.1163 0 0 1591132.683 2357994.381 3611396.796 988567.5471 989865.1767 1881748.622 1342186.904 5360145.787 1376619.543 1604715.558 1408718.78 1227393.343 1212376.075 1511611.236 1383931.883 2235030.901 2851685.334 3079832.032 1385899.646 1910544.657 4226569.372 1768275.216 4131223.361 1368739.64 2371442.104 1928880.01 2140725.89 5655618.386 2232512.068 1713823.443 2659764.063 3584895.546 2133609.441 4702189.646 2181060.209 2298259.574 2034605.047 2043336.494 1615174.228 2561089.909 2030927.76 2150491.498 0 0 0 0 0 1656309.16 1736700.089 1769598.342 2590711.873 4991263.136 5657586.897 1331859.016 2629458.343 1147510.874 1535613.578 6059414.37 1388422.893 1150691.468 2030600.601 1242240.596 2433666.399 1052797.423 1359117.153 1328417.226 2001888.332 1959878.627 1932464.629 1903410.664 1868764.111 2929767.573 3377653.286 1062593.121 1307545.969 1581191.817 2901658.194 3541771.599 1996951.731 3053175.737 3961832.252 3134936.446 3224925.25 1924537.979 1567949.19 2111403.877 1651756.646 1529898.528 1845692.815 3288719.541 0 0 0 362407.6191 249654.4263 1137700.838 1844593.728 1901178.734 1598122.042 1941265.111 1417707.782 2211825.73 2645982.755 1936740.17 1825839.779 1403266.076 2475804.486 3068312.302 1569135.319 1500451.869 1847278.737 751504.3334 462391.7401 1996236.109 1007474.179 1948221.253 2191209.327 1241436.678 1698726.385 1959991.177 2180509.331 2603972.437 2313769.182 3448480.317 2207670.42 2317936.289 981182.1161 2965486.597 3318017.365 3287251.838 2193340.247 1279169.071 2593659.231 1860052.098 1965317.224 2295271.008 530233.6905 237045.1465 9696029.729 C00544;C01161;C01839;C03198;C03235;C05343;C05577;C06207;C06672;C07087;C10331;C11527;C14109;C16215 Homogentisate;Homogentisic acid;25-Dihydroxyphenylacetic acid;25-Dihydroxyphenylacetate;34-Dihydroxyphenylacetate;34-Dihydroxyphenylacetic acid;Homoprotocatechuate;Orsellinate;o-Orsellinic acid;24-Dihydroxy-6-methylbenzoic acid;24-Dihydroxy-6-methylbenzoate;46-Dihydroxy-o-toluic acid;(S)-4-Hydroxymandelate;(S)-2-Hydroxy-2-(4-hydroxyphenyl)acetate;L-4-Hydroxymandelate;L-p-Hydroxymandelate;4-Hydroxypheoxyacetate;(R)-4-Hydroxymandelate;34-Dihydroxymandelaldehyde;34-Dihydroxyphenylglycolaldehyde;26-Dihydroxyphenylacetate;Vanillate;Vanillic acid;4-Hydroxy-3-methoxybenzoate;4-Hydroxy-3-methoxybenzoic acid;2-Hydroxy-6-oxoocta-247-trienoate;26-Dimethoxybenzoquinone;26-Dimetoxy-p-benzoquinone;4-Hydroxymandelate;4-Hydroxymandelic acid;4-Hydroxymethylsalicylate;2-Hydroxy-4-hydroxymethylbenzoic acid;12-Dihydrophthalic acid;Cyclohexa-35-diene-12-dicarboxylate M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4 Multiple InChIKey=IGMNYECMUMZDDF-UHFFFAOYSA-N;InChIKey=CFFZDZCDUFSOFZ-UHFFFAOYSA-N;InChIKey=MTZQAGJQAFMTAQ-UHFFFAOYSA-N;NA;NA;NA;InChIKey=YUGMCLJIWGEKCK-UHFFFAOYSA-N;NA;InChIKey=WKOLLVMJNQIZCI-UHFFFAOYSA-N;NA;InChIKey=OLBNOBQOQZRLMP-UHFFFAOYSA-N;InChIKey=YHXHKYRQLYQUIH-UHFFFAOYSA-N;NA;NA 186.0761 44.7 4;4;4;4;4;4;4;4;4;4;4;4;4;4 186.0762_247.4 0 0 0 351398.3638 616044.1544 606295.0791 423214.2118 202608.7267 397114.0578 855425.0398 721665.5628 341354.6641 819990.7014 741268.4432 547692.4448 508331.8911 740785.9382 678985.8811 1200285.2 588700.4783 809930.314 1244991.863 1114649.051 1006260.935 1297953.476 1521298.911 1279735.963 681605.8516 633407.1413 1249570.05 889392.8736 1314699.018 1423629.484 1184341.819 1315799.831 1341134.077 1107096.711 1247409.279 1852978.082 1743456.353 1531811.88 887818.4745 975955.4784 1188648.687 879952.5209 1456064.638 1795899.208 614405.8817 940600.2629 1695736.671 1629053.78 2234047.704 1582325.171 1715228.327 1480642.734 1209095.834 974691.5449 1669648.065 1488564.435 2176139.993 1415139.034 1300852.725 2225676.637 826799.9074 560253.6837 681384.54 669066.0257 560226.8773 485365.1759 506103.4698 508047.9371 696116.4881 593016.7753 613011.1217 610031.8727 518209.263 645752.8836 580577.7767 453644.6485 763378.4528 538110.7961 736594.3242 537072.5555 453734.2911 648129.1344 655101.949 849042.8143 521983.7662 1022506.819 671452.6532 829574.2177 623201.8481 895714.9287 478398.7025 856708.8462 671230.9966 744689.2573 919091.8218 435641.0952 701980.9507 655772.9693 994233.0809 906781.7278 728745.8537 987295.5087 514064.0529 987671.8744 1581475.741 1145641.629 860880.4471 751110.2573 818932.978 495714.1438 817963.5844 936891.8603 0 844335.2531 1557509.702 1044000.982 1686749.04 1176574.158 739912.83 1551049.269 799653.7654 1134407.617 1301346.18 1337373.447 470463.9046 701809.6364 1168529.396 1217252.543 987378.7561 1202375.144 1200528.367 1097189.036 1506329.225 1420190.551 1272485.196 1480176.409 1136520.347 1160568.319 688465.5225 857689.0062 525217.8849 752424.9084 837160.3637 750860.9864 1153551.347 1466477.57 528254.636 1167932.17 895468.8658 604463.1629 1004283.72 1025240.68 875568.9352 533379.5774 804524.9615 344027.7825 880670.0706 1046487.605 1861193.285 553949.9809 1306140.897 1027377.958 1034440.949 1594634.279 434871.194 715035.5695 529262.6869 1078509.123 490962.9989 348901.1991 1326282.401 328402.9944 1130877.813 1760861.98 1524666.261 1265378.646 977974.8811 1231756.267 774677.4072 639107.447 908063.8426 586644.7032 833381.8317 1528584.898 1887334.701 253825.1839 1494741.24 0 C00544;C01161;C01839;C03198;C03235;C05343;C05577;C06207;C06672;C07087;C10331;C11527;C14109;C16215 Homogentisate;Homogentisic acid;25-Dihydroxyphenylacetic acid;25-Dihydroxyphenylacetate;34-Dihydroxyphenylacetate;34-Dihydroxyphenylacetic acid;Homoprotocatechuate;Orsellinate;o-Orsellinic acid;24-Dihydroxy-6-methylbenzoic acid;24-Dihydroxy-6-methylbenzoate;46-Dihydroxy-o-toluic acid;(S)-4-Hydroxymandelate;(S)-2-Hydroxy-2-(4-hydroxyphenyl)acetate;L-4-Hydroxymandelate;L-p-Hydroxymandelate;4-Hydroxypheoxyacetate;(R)-4-Hydroxymandelate;34-Dihydroxymandelaldehyde;34-Dihydroxyphenylglycolaldehyde;26-Dihydroxyphenylacetate;Vanillate;Vanillic acid;4-Hydroxy-3-methoxybenzoate;4-Hydroxy-3-methoxybenzoic acid;2-Hydroxy-6-oxoocta-247-trienoate;26-Dimethoxybenzoquinone;26-Dimetoxy-p-benzoquinone;4-Hydroxymandelate;4-Hydroxymandelic acid;4-Hydroxymethylsalicylate;2-Hydroxy-4-hydroxymethylbenzoic acid;12-Dihydrophthalic acid;Cyclohexa-35-diene-12-dicarboxylate M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4 Multiple InChIKey=IGMNYECMUMZDDF-UHFFFAOYSA-N;InChIKey=CFFZDZCDUFSOFZ-UHFFFAOYSA-N;InChIKey=MTZQAGJQAFMTAQ-UHFFFAOYSA-N;NA;NA;NA;InChIKey=YUGMCLJIWGEKCK-UHFFFAOYSA-N;NA;InChIKey=WKOLLVMJNQIZCI-UHFFFAOYSA-N;NA;InChIKey=OLBNOBQOQZRLMP-UHFFFAOYSA-N;InChIKey=YHXHKYRQLYQUIH-UHFFFAOYSA-N;NA;NA 186.0762 247.4 4;4;4;4;4;4;4;4;4;4;4;4;4;4 186.0858_18.5 88372.19387 63981.67181 86143.03559 0 599133.1708 1539493.613 22489.14923 52455.32665 0 0 0 98077.90542 0 74275.89461 387061.4418 63042.91638 0 36906.22501 73130.39782 57131.42324 10875.61722 102777.7632 67751.66126 114752.7652 1471444.275 1213996.279 70296.73156 2252135.186 0 61078.96703 51905.54432 64902.18536 172552.1292 0 46586.58501 0 112616.5002 67472.13946 0 32429.38593 0 0 0 66717.11254 2053699.78 1069002.578 48863.92058 62546.08228 0 90023.7149 382290.7127 372354.9815 281238.8528 368306.2531 322738.4296 377244.3301 182066.522 476990.2344 217436.4474 411337.5774 209120.2963 141552.1787 245231.9192 667419.3148 473593.153 279732.3905 302147.0061 49895.7463 146148.7518 125841.6753 176131.6105 58174.19147 393220.9929 197805.8593 250611.8883 168589.5398 1643867.29 130709.7311 286692.4593 248813.5378 205024.1028 49929.01623 287199.0494 139312.0035 0 272624.6032 0 264931.2651 185020.8916 48621.72988 170054.7474 259030.5108 2660718.709 66490.78616 0 10368.4108 0 123983.8654 0 19518.19174 570115.1302 10354.46786 102527.3602 0 146721.8906 32299.91264 134903.256 225457.12 192271.9047 145361.3462 657042.433 223983.6836 244945.0207 0 251077.3972 275624.4208 73660.07285 211370.133 207447.7166 0 609834.8515 422017.4402 0 256251.3587 0 0 310487.8356 0 162438.806 0 0 165698.2733 0 260929.7628 0 228529.7315 143002.2907 0 161885.2454 0 3106988.538 0 180422.1275 162506.5412 170164.1288 0 76074.83753 50467.93009 1201915.507 179843.9473 0 93411.33306 228703.516 111345.5211 37129.93243 120100.9821 186289.1954 0 65552.92383 205922.2501 0 871273.4574 147603.3701 1212667.145 0 137559.6786 136393.3078 1109806.009 977950.4725 0 112865.1824 0 163221.8837 0 0 0 161486.152 0 83264.55588 141034.2142 82632.72904 132495.8477 152368.1841 0 77561.72986 0 0 47182.84015 51042.41122 77579.82106 71445.1955 C02193;C11822;C19469;C19485;C20249 Pyruvate oxime;2-Aminomalonate semialdehyde;2-Ammoniomalonate semialdehyde;5-Nitro-ortho-anisidine;2-Methoxy-5-nitroaniline;N-Nitrosoproline;1-Nitroso-L-proline;(Z)-3-Peroxyaminoacrylate M+2ACN+H;M+2ACN+H;M+NH4;M+ACN+H;M+2ACN+H Multiple NA;NA;NA;InChIKey=WLKPHJWEIIAIFW-UHFFFAOYSA-N;NA 186.0858 18.5 4;4;4;4;4 186.1069_60.2 3859818.173 1576901.058 1736968.798 1328403.009 12983205.71 12270123.76 6854853.961 6053973.906 4891846.393 6942738.832 6796353.649 5007475.427 6014697.633 8013604.389 7158479.66 6098781.794 7177070.134 7974005.889 6756627.892 8526886.036 8697942.15 8871432.827 12834609.86 8978444.083 12409068.13 12644273.22 7037613.335 7463836.264 8001112.744 6286882.238 7588105.194 8239220.257 8086390.199 8541951.071 7767095.843 7334871.739 9480605.677 9964934.896 8982952.876 8737466.813 9052881.518 9579521.794 8183713.897 8375744.351 12610550.68 13086154.26 1652750.574 3152309.01 1848830.468 1367690.732 8859946.625 7964777.521 14139727 13263703.8 7194557.439 6234382.488 6408172.054 6137934.441 5993869.89 6030117.88 6908661.915 7613181.251 8331691.565 7931176.372 7280711.759 7654017.522 5884256.268 7512302.427 4848214.348 5996775.49 7643686.294 8055946.888 13624787.52 12933777.27 6549150.624 6027801.425 6887677.697 6951376.625 6917685.098 4900971.527 5949242.615 6992666.662 7984407.192 6064904.444 8577168.582 4720594.485 6278962.887 6527570.886 8703890.289 10040427.36 8950638.6 9397782.512 16077338 15126395.48 8153503.473 9313606.384 293781.3303 603251.8846 3816402.796 3888161.644 12535738.03 12583747.19 5923016.624 5766221.12 5707022.622 8596788.862 6643154.753 7463811.804 6771756.924 3046418.108 5666144.964 7655112.591 7802215.835 7107227.231 7247867.809 7695914.893 7502745.454 8157320.002 7373876.58 7253373.75 12979988.77 13064124.96 9144238.4 9148014.944 5665121.217 8579456.001 8159214.352 8624358.153 6256946.101 4379975.659 8923924.38 8209209.195 7687349.865 9798062.155 7858187.861 9029484.945 8421779.824 10343899.33 8761508.336 13567152.28 14592242.76 13240205.32 3858779.612 3844440.552 1462212.294 1530598.402 1777896.452 2001357.245 10559444.72 10870607.24 8120256.654 8936682.89 12471288.32 8435581.355 8867513.804 9335080.617 8200356.818 7371554.203 7034810.861 6201121.259 9350481.054 8675937.357 5020381.665 4801953.97 4005717.655 8884242.192 9559767.831 10519675.5 10823025.63 9449702.622 9694287.245 9810782.82 9275963.347 8591133.71 10189271.63 7472000.466 11669184.8 9424123.527 5177949.387 10891974.4 10129459.47 9504864.8 9027857.08 7291993.043 8443507.644 10434384.91 10809810.26 1996465.944 2127287.113 1458333.927 3298223.108 - - - - - 186.1069 60.2 4 186.1125_30.7 53615968.47 25065827.95 32794982.3 33792171.77 7371115.714 7438489.782 0 0 6830254.291 4626527.857 0 0 3840671.689 0 0 0 0 0 0 0 0 0 104298.187 0 6339648.686 5905851.938 2177541.106 2796191.611 0 0 2148077.376 0 0 0 0 0 0 0 0 583501.1971 0 0 0 0 6523377.788 7188935.871 26158258.93 32669410.44 21895369.46 40806453.52 28478177.02 36092376.19 8842607.799 9172093.346 279752.1467 238539.244 0 245234.7629 418692.8569 996395.1083 333161.0203 146708.6564 129742.8965 126674.2559 58564.2481 153255.566 201836.064 3470318.615 2657834.994 126704.978 771461.9678 5985244.97 3781963.893 8755225.966 788543.2335 857915.9446 279129.1305 1609589.993 343844.7003 176269.0605 1732221.063 3213052.458 267119.3978 0 0 4289962.159 5399649.037 81532.96924 0 21022.99701 1298989.028 0 10499584.16 8474104.671 32174189.2 41632021.44 28702052.75 23140325.25 43608990.61 41365194.67 5367695.871 5200065.198 281099.2814 1195393.288 938903.6664 116477.5441 333555.7242 120147.0539 0 10202943.38 192636.1388 199908.2931 189772.6019 157031.3036 1757206.134 175688.721 85904.87809 127094.7547 82305.82366 709657.3616 5846711.169 5649471.766 112735.784 97156.63519 88960.93305 6782750.285 212440.8109 517672.9379 1263426.187 2201545.754 862674.6164 849049.3682 1923587.908 850238.1332 4406896.876 88077.77355 1087328.761 110876.123 304860.6696 83880.52216 6865309.991 8064865.411 40843614.05 36473709.47 26508941.93 17114293.2 21770853.27 21445153.67 3904733.464 4550509.77 1689381.799 1023940.237 1489084.187 1348817.002 1504838.069 1086979.076 1023673.632 1041369.215 1574751.822 1113720.874 964521.9826 989261.4751 980783.1429 978045.1236 3374032.059 1297071.728 895662.704 3769534.98 4308917.803 989755.6414 891135.954 1864112.714 1026057.052 3469346.426 2364556.338 1767835.946 1008466.655 892499.282 980084.7251 917889.9901 2717384.094 3336147.626 1003793.053 1737181.317 1142779.66 9244725.684 5361675.616 21650466.95 31315901.73 21052180.15 68521014.52 C10356;C10858;C12449;C20673 Otonecine;(1R4beta7abeta)-2357a-Tetrahydro-17a-dihydroxy-7-(hydroxymethyl)-4-methyl-1H-pyrrolizin-4-ium;Ecgonine;Pseudoecgonine;N-Isovaleryl-L-homoserine lactone M+H;M+H;M+H;M+H Multiple NA;InChIKey=PHMBVCPLDPDESM-RLXKETGRSA-N;InChIKey=PHMBVCPLDPDESM-GHNGIAPOSA-N;NA 186.1125 30.7 3;3;3;3 186.1183_86.9 1537923.356 1006889.971 811091.5273 1215918.369 388158.7008 563847.8806 492762.7551 939628.6382 0 0 0 0 0 1122416.24 424079.1501 812248.0142 318337.6558 518964.4395 665178.1784 356749.1902 0 837702.6493 250677.4996 623132.5939 768958.1231 560670.5222 0 558499.0195 818439.305 1581823.333 658597.8055 506119.6412 0 0 755409.6038 0 475663.062 822321.693 500810.7642 508544.8615 0 0 932093.7347 534751.6348 282308.0135 477081.1179 1411401.882 850029.1077 0 635104.2643 735985.295 704900.7297 258781.009 594246.5044 950987.7582 880422.3706 970448.1566 563510.4622 860591.9514 603425.364 722790.7114 1527495.275 622909.8659 895792.346 935124.2046 371318.996 765431.0419 716083.434 449195.5505 511675.8546 0 634474.317 357679.2584 422411.3906 455416.1985 858571.1691 1283294.18 1068772.483 1055471.714 847413.654 1062235.45 1143990.491 468929.7729 690479.6924 743145.1095 566873.8726 0 631829.6676 513876.0014 1302367.62 770067.1586 756001.3759 755903.8763 770295.5986 307029.6292 1315789.992 539814.8029 611343.8331 710623.5546 675824.2541 602960.5092 582214.8017 415770.6504 629224.4866 661117.2391 678114.0697 801120.0807 805090.6231 567818.5553 899316.1527 1320332.109 706996.9759 1347318.083 482885.9426 982677.2334 445971.5382 743288.9698 812829.9159 543204.9486 543931.531 245109.613 372339.2801 344288.4385 574569.4165 383331.9237 0 822087.8904 930216.9794 1549883.665 1255790.32 1098331.157 1071277.919 0 555264.2072 0 646352.7877 551244.0904 503101.8367 907838.154 897061.7162 491926.8378 301650.9146 1067920.396 347620.6279 625153.7033 751071.1184 462518.3054 473019.2291 522481.0475 362693.2158 664588.5638 541553.4367 532331.5089 640139.689 809751.8262 734497.4079 986128.4278 635960.297 600358.1868 701454.0821 561148.1508 514101.1275 0 2453419.571 0 666440.0828 1167610.973 518630.0571 527243.0021 910335.7005 1083312.963 1120765.007 664097.6788 493317.2457 907764.2344 424178.5468 843034.2537 768548.6597 719307.449 852259.0877 370353.9812 749663.0604 1114801.467 855583.526 1037997.776 589382.4943 333886.6135 648792.2641 712233.7376 397070.4913 417531.5197 C06495 Compound III(S);5-(7-(4-(4-Ethyl-45-dihydrooxazol-2-yl)phenoxy)heptyl)-3-methylisoxazole M+2H Unique NA 186.1183 86.9 4 186.122_118.8 1025736.938 709292.3091 667546.158 663325.1843 413978.5932 243208.7334 614772.9182 670167.7611 836744.7748 537707.2678 242951.6777 290200.4346 712156.904 284980.1473 1050323.126 659036.7563 748706.7285 929730.4264 835512.887 681877.7271 298276.9827 459845.1876 620091.3919 820850.297 312014.485 580911.1094 847216.8629 490739.7876 751889.8432 161091.5617 774933.1769 872284.0867 519316.4592 686504.9893 438776.5205 719189.603 446736.9118 786295.7141 560141.6895 951045.471 504469.9975 933999.3213 643229.2659 830420.4765 697254.187 759718.9719 726935.9114 780694.9219 833981.7521 741641.4089 908987.3243 1171372.315 952924.2528 708089.7438 998906.3453 1186852.141 1102621.293 1126275.118 1150992.441 979106.4433 1329718.275 636964.2795 1135970 724415.6598 858974.3299 544740.6334 626257.2064 621609.6378 677131.3908 863116.9398 442619.4719 646342.8728 405114.6782 507904.6259 369992.4454 366002.7845 369671.6099 445386.191 430927.161 386292.058 494616.2558 637379.2873 468643.5177 419621.6062 277128.752 800562.4595 606818.7314 356351.0913 534173.8447 635788.7486 482719.6883 516325.5837 520780.2613 523246.603 631426.295 238692.7885 653444.1185 470373.6643 339641.0178 550935.4169 580450.0968 475488.9734 613418.3111 536036.3123 849649.8931 492974.7761 752879.8449 915813.3889 779409.7481 1005505.357 532681.0789 1057815.72 695312.4082 907893.2509 517253.5047 355740.8573 453397.2396 928744.0358 451170.0308 814508.0888 419316.4364 548448.6447 472812.0984 435836.2894 658354.0659 1203383.697 1187276.952 505528.4671 300245.0538 231864.9105 594897.098 339643.0488 875361.2982 829545.3023 152469.3655 364832.0774 611499.4101 641566.9317 1358224.061 574115.3675 807818.3384 784336.9855 604428.2354 317528.5677 328671.517 1134247.274 718858.2331 535366.653 552641.5615 664538.2003 300186.0735 754045.5781 618196.0436 656282.8774 926407.1796 908284.9456 435197.2738 643502.7762 1013967.293 587174.6803 685696.0776 455899.5906 261195.8254 793739.2905 507670.7962 718694.2485 285280.5938 572170.296 440191.7419 491376.3706 345424.4377 545147.0762 693419.1996 827294.9236 584477.7103 792945.4848 371139.2054 556414.4936 324815.4595 516336.2949 676047.0991 421704.7169 503987.3492 732048.5101 835995.9594 702394.6849 603240.4693 494616.2455 840200.9034 845320.3939 716112.0249 C19047 Isocarbamid M+H Unique NA 186.122 118.8 3 186.1255_35.9 0 0 0 0 722448.0443 867030.6886 1545410.702 3069745.058 9710900.805 3909349.654 4602231.047 2805287.71 5991170.954 2327892.635 4448189.185 3962544.856 2198047.711 4619812.142 3961024.051 1669698.822 4307385.004 1306679.447 1190835.391 2164347.026 771213.5599 843530.9995 7809193.194 2388010.239 3153161.547 0 4361025.701 2477655.092 8209368.033 4942303.908 0 14342959.44 2428660.942 1497163.039 866946.5563 1470961.909 2505576.761 3416052.063 2747097.657 2088158.428 1963993.616 995440.2241 0 0 0 0 0 0 0 792644.4555 2099024.669 1812506.04 5095366.908 3087503.83 3400738.014 4261951.881 571006.9173 495222.6065 901808.4428 2036904.249 941598.6926 1786731.109 6128442.436 0 12902345.95 2405659.984 980002.4229 580234.4578 0 0 3404406.896 8820963.768 3937885.914 2760548.819 2801156.224 3866294.854 4749359.729 1195891.301 975440.258 5000050.202 3698181.827 19219407.73 2681617.011 8954363.91 1299178.254 1992465.257 1625879.93 2740711.91 355330.4317 1109635.164 0 0 0 0 0 0 0 0 1345124.719 7720541.175 10035834.4 1295463.538 2300043.73 961696.4819 0 6421787.335 6804039.161 1062554.455 2407848.213 1443550.566 3223605.484 1801071.037 2012407.773 2073932.303 1329027.731 1725316.765 0 0 1064812.707 0 8211680.597 12585633.81 450038.9884 4068557.603 2384967.14 9641722.617 8555721.532 9138495.506 12334042.94 2506189.243 6897446.388 696453.052 4374543.71 2915359.853 0 576184.716 0 0 0 0 0 0 0 0 0 0 719112.8021 4326990.663 5257746.827 1190098.584 4972395.241 3993869.542 0 0 1696168.279 11754374.33 2221890.103 9531755.911 0 0 0 3550059.082 952340.4883 0 0 3179163.399 4274999.988 0 2073768.778 8649804.148 4453561.416 4234865.458 5934036.381 2039355.744 3979955.165 0 6084943.516 2928160.614 3172430.827 3270725.574 5618277.205 0 0 0 0 0 0 C19047 Isocarbamid M+H Unique NA 186.1255 35.9 3 186.1318_35.9 1348930.882 157049.9242 71897.26404 0 7819332.192 7065120.957 18279154.15 49021645.74 170506774.8 68677655.5 77428041.96 44795869.93 102771636.6 32838775.03 73129317.35 65026940.59 32156197.9 78488457.23 67374752.93 21802546.83 67211869.06 19938399.37 11601824.55 33008616.82 7667488.977 6568534.151 140508058.9 35200904.57 52582169.88 0 71208752.6 39472352.41 140678657.3 85918162.34 17183790.81 27480519.02 37199560.73 19065005.99 7994354.545 23914590.43 37540938.77 55475202.92 41393019.03 31160788.37 5533628.226 5939883.268 0 0 0 7640257.205 7756540.602 7272206.171 12230484.26 11647973.51 34913121.77 29635418.45 62774897.69 26424263.45 16753809.69 60953572.73 16859065.44 19150431.62 18740264.02 21713295.01 24396970.81 33829264.56 79392710.12 14022987.86 151206873.5 39944856.37 25466830.2 23793318.21 10841730.95 11201339.13 50133736.75 101966351.3 57834619.32 42378690.12 46468443.67 56816757.04 61960709.17 22364111.32 25116746.11 69031604.23 50960196.79 224762957 42667085.25 105416021.8 26697592.71 35789596.11 32297580.85 42528889.25 11708385.51 11542801.66 7978548.041 8373685.284 7912529.011 0 0 0 1300965.007 946364.1034 28257448.97 94602666.55 109140025.8 28414610.26 38708817.34 29920537.47 9817919.748 83334461.35 81122706.35 26930877.68 43024131.2 27695962.41 51668195.27 36193695.52 36244340.73 36614498.89 30400632.76 33674251.09 1023026.021 1097271.552 27872358 16648468.5 94846502.95 136131246.7 18955555.27 63263475.25 46152240.81 125145314.3 95645036.87 107649575.9 144985610.6 43965300.65 84349996.04 24302214.65 59124711.97 46623890.21 11892120.74 22267650.95 1992886.669 2210385.246 0 0 2749131.421 0 0 0 470211.5914 1389173.679 25889083.52 30013463.19 85736991.5 42343618.58 73756902.62 58337361.88 8185122.301 0 46664487.95 141592094.9 51447804.96 112640598.4 385412.7048 1211507.111 14185919.15 63316841.39 38925914.16 396931.4211 748315.5499 57516185.35 66146514.27 18489743.96 50993029.29 112027509.8 69858824.46 71950125.02 87424603.64 47694596.45 79826054.02 24707633.87 85123373.49 59447105.43 53765060.5 62260862.9 83895594.19 2443212.21 2594472.116 0 0 883222.0404 1293824.397 - - - - - 186.1318 35.9 4 186.1489_15.9 0 585573.1145 0 0 0 0 0 0 1893594.62 47937957.74 1504227.773 0 0 2794556.463 0 0 0 0 0 0 2098024.61 0 842813.8383 600289.236 0 0 0 2756858.786 0 0 0 0 0 1708313.594 1851173.345 3351079.049 0 0 0 0 0 0 1419990.426 0 0 0 0 0 0 2917200.207 0 0 0 0 2802483.335 0 0 0 0 0 0 0 3536651.587 4773168.554 3413131.676 0 0 0 0 0 0 0 0 0 6559050.77 13331480 0 3280061.173 0 0 0 4728182.949 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1888455.182 842629.5994 835371.5905 846500.5674 836792.1265 2798570.842 2446085.068 852953.2273 838137.6141 851319.8052 2810825.544 1047122.346 899451.1878 888513.5691 865121.5187 3232458.62 826059.6199 847896.8846 1479005.945 878333.6095 837313.8767 1345185.835 778629.6849 841101.5739 822353.8479 802826.636 830436.3418 34807660.4 4678368.098 827732.8085 2329896.527 849809.2711 808195.4307 840151.9587 829575.2297 844854.2885 801387.5622 821899.073 796970.1767 834968.5422 816785.9209 1272355.186 874209.8393 865074.2771 881094.2512 860880.8405 855835.5608 1305909.555 2580210.815 0 0 0 0 1286615.435 0 0 0 0 0 0 13755484.14 0 0 0 0 20340084.96 16982772.99 30500936.33 4358930.007 0 0 0 0 0 0 0 3387733.36 0 0 0 0 0 0 4542217.947 5081421.238 0 7766199.622 3204225.807 0 0 0 0 3538005.443 0 - - - - - 186.1489 15.9 4 186.1853_126.2 1151075.019 2405844.612 1235629.067 2957336.299 1335590.608 857757.1007 3156774.128 2718452.305 961841.7234 1630552.486 1134920.462 1282340.711 1644724.006 1174475.738 1619961.76 1881516.637 1461110.01 1847231.665 1050478.395 829458.1742 781214.8123 0 921035.2055 1312870.913 1392838.162 897243.204 1007986.282 1403093.204 1615045.019 0 1578632.271 1484293.815 1647532.677 1251045.173 1018737.019 708299.7815 918985.3455 1372808.37 872299.6735 935853.0332 590927.613 1784155.988 1706059.533 1109857.772 1232179.048 1365299.09 622521.5073 582540.4933 1262323.057 2035232.266 1363550.373 1047625.553 1672692.175 945752.1139 1666348.108 1151193.603 1450257.124 1130125.652 1364096.532 1342602.159 1405219.618 1414576.594 1357441.682 4717798.48 1585071.386 1672231.783 1618740.982 1563553.884 1463471.662 1460211.333 1474683.217 815187.1464 816395.3451 739575.3462 1269625.99 1112802.034 1826487.083 894583.7525 1306619.518 1411007.649 1174091.559 1229776.632 752401.2854 1180436.108 862672.1278 1069358.194 672159.7834 1178012.483 941828.5397 1180713.404 739653.4034 1171250.666 895180.0221 402589.3212 1071972.384 1477742.863 1090254.371 1760584.313 1250266.83 1274399.358 1753722.645 2069193.375 1865672.887 0 1653762.764 1809880.072 1951901.629 2051573.508 2028614.267 2009266.747 1449010.113 237315.6856 1236239.533 1590399.628 1305992.611 1526972.649 1456754.229 1535077.83 0 1723488.886 1787055.61 1684488.466 1458773.785 1471003.202 992556.3335 1452813.008 1563836.468 1470379.672 1359273.571 1270530.847 1686100.493 1308567.598 1551583.287 1327936.044 1201669.439 1213230.636 1388905.79 1254784.763 1293552.158 1540246.958 1513340.821 0 0 2160211.026 917185.8103 0 0 901142.4006 1895583.18 1572460.563 1689464.869 1521780.882 1570933.59 1770185.9 1547658.005 1597061.112 1341850.004 1930945.893 1960015.219 1313486.557 1184579.466 1501695.196 1507615.673 1742135.068 1437851.134 1405280.063 1567504.045 0 1197004.556 1830208.305 1723073.252 1752059.624 1455334.514 1461502.317 1843630.766 1189147.327 1721934.936 1391901.383 1326802.637 1150347.389 1602444.69 1264861.531 1413023.229 1486450.813 1417340.691 1285500.629 1365410.552 638022.9858 759497.989 832004.6273 3149297.523 C14696;C20243 1-Nonanol;n-Nonyl alcohol;1-Hydroxynonane;2-Methylisoborneol;1277-Tetramethyl-exo-bicycloheptan-2-ol M+ACN+H;M+NH4 Multiple InChIKey=ZWRUINPWMLAQRD-UHFFFAOYSA-N;NA 186.1853 126.2 4;4 186.1853_16.4 11141295.48 1729166.174 1787851.837 1334108.359 3576113.032 3631179.292 0 0 701320.8986 12180398.18 6570584.377 11174699.56 2642747.031 8869098.19 0 0 2732208.614 4297159.625 1626301.985 0 0 2082343.104 2044558.264 2369510.301 2578656.217 0 0 2692546.131 0 0 2894545.737 7906657.054 2051851.904 2515549.719 0 0 0 0 0 0 2079130.745 2228347.271 3820502.403 8491766.199 2022542.064 1087345.121 0 705638.3913 0 0 0 0 0 1228923.915 2314994.292 5186817.746 6215168.546 1983944.048 3017506.687 4324952.573 4007910.859 3763704.633 5606947.83 3240197.973 3228833.743 2026866.405 5234954.436 3771293.903 13527546.89 3803686.169 3756129.219 0 0 1649140.183 5908369.825 0 0 0 0 1083717.951 0 0 0 0 0 1554321.142 0 7255562.525 0 17440758.64 0 0 0 0 0 0 0 1482856.866 893564.84 863616.3343 1996868.708 1612888.886 1553161.699 1116126.372 920621.2198 2741584.725 2523142.397 1428015.648 520008.8018 2056205.17 1266464.563 529289.142 1221671.089 5369391.962 1701790.153 492089.8917 308397.1261 3678680.1 1071488.038 1081267.637 1117672.032 2394933.756 503129.1297 453936.8146 1958281.492 4292435.807 1068779.782 3803570.776 1258157.842 1235483.065 934341.2604 1849874.018 1710970.896 1574938.194 1834144.812 427308.8269 24217291.09 585628.1363 408799.86 5887475.125 382418.6288 2509882.67 332127.8804 815355.5008 202470.6234 848190.7991 982918.7625 838193.6606 1028121.309 1157936.685 850425.5814 3454746.101 2065120.995 2754859.861 2275673.08 3154615.024 1045665.942 1202709.322 1035232.525 1160869.439 1848058.256 1183412.454 10956223.96 1408581.477 25018410.51 1959923.066 1453021.8 1190284.831 1012750.203 2041857.716 873395.1348 836888.1955 1192655.986 1027740.665 851325.4887 1318008.916 1000406.075 1151781.387 1085472.792 862874.2368 867763.5958 1462418.188 894004.2111 6008043.337 3763975.908 1132950.583 823662.5178 971253.3112 976557.7815 1177270.643 830116.5991 C14696;C20243 1-Nonanol;n-Nonyl alcohol;1-Hydroxynonane;2-Methylisoborneol;1277-Tetramethyl-exo-bicycloheptan-2-ol M+ACN+H;M+NH4 Multiple InChIKey=ZWRUINPWMLAQRD-UHFFFAOYSA-N;NA 186.1853 16.4 4;4 186.1853_284.7 4416869.406 3155096.853 2390321.235 3511995.303 2608832.571 2663815.69 3489476.3 2773828.155 3074243.951 2401036.49 2557693.724 2196140.115 879155.2119 3897852.202 2470931.324 2877700.461 2289168.014 2034966.642 1966507.245 2488978.646 3350592.599 1732375.77 2216383.245 2774881.381 1716979.62 593035.8755 1289472.193 2613057.386 1514750.143 2027340.529 2006894.856 1358478.218 1007971.559 1965858.392 2074397.533 1489669.326 2259759.68 1139213.659 1071499.384 1684501.444 3361696.022 2105357.11 248928.6309 1968695.666 2375225.564 1095306.085 1188360.195 1210878.721 1036353.832 3648102.492 4202106.106 3111056.447 1216248.46 594391.5653 3667461.602 2203490.016 3734626.955 657507.126 1957475.82 1807413.692 2222325.694 1739774.02 2667919.135 2929517.784 3969329.411 545688.1676 2710864.971 2528502.729 1731758.053 2407074.688 768862.7189 2481150.722 2279261.406 34130.50906 0 2712108.462 4124166.868 4318423.617 2165245.752 3309888.246 1441868.734 1368635.448 0 319436.5628 1593583.13 2337306.237 1472305.163 1945215.075 2319037.077 1975287.822 1626586.143 1955483.969 1505975.291 0 2257387.014 1513362.848 1068723.158 2846046.177 0 1529654.995 1827080.094 0 1684844.401 2597709.511 2971153.807 1830263.508 1674451.279 315755.8824 2086656.588 2483936.212 1265114.373 2272550.594 2143556.175 1624524.242 2217825.934 2254876.211 2599447.248 3806003.448 3368703.44 0 3126919.234 0 2016019.359 1391117.985 2845731.166 2708505.953 0 689059.0982 4817243.654 3341733.075 2603019.026 783124.3911 1793130.428 3479489.307 2129865.785 2495268.968 1425189.605 1966229.126 2223298.58 1359257.744 3149668.898 3960083.564 1663893.901 1853939.756 3545865.334 1595266.426 2462788.196 1889177.034 3285305.153 1665825.122 2086066.724 2556696.771 1629450.633 3388047.896 1848766.37 1845979.161 1988878.923 1590168.31 1151693.537 1419887.141 1217753.478 2850940.037 1939773.086 2612807.04 547614.3006 2677708.097 2986492.306 3477377.152 3778779.561 2449083.881 1010318.96 2523009.45 1950938.524 3048371.101 2975704.236 2192270.184 1204146.549 1362221.807 3006944.974 2565345.907 1287761.505 1686796.146 3543267.554 2226107.123 3157662.336 2202778.935 2802079.656 1229066.1 2418002.5 1075860.104 2485575.896 C14696;C20243 1-Nonanol;n-Nonyl alcohol;1-Hydroxynonane;2-Methylisoborneol;1277-Tetramethyl-exo-bicycloheptan-2-ol M+ACN+H;M+NH4 Multiple InChIKey=ZWRUINPWMLAQRD-UHFFFAOYSA-N;NA 186.1853 284.7 4;4 186.8279_51.2 27610378.11 91515876.53 66025785.74 65521927.85 21872740.63 20997994.01 14753655.26 22834325.32 19204678.96 27160480.34 27807609.24 22594726.28 21042941.29 19896650.18 19135274.66 28036510.95 22190708.57 16744827.27 24704954.56 15639228.58 21783405.35 28389696.6 12849964.64 20413012.91 19391278.23 20139840.9 16727704.42 21561726.21 23027775 21824280.13 19833301.09 21701626.09 17663557.92 20593234.11 24713855.54 16565267.15 11191799.46 23708300.6 19144981.71 22856705.53 23235515.02 24188306.36 27106989.12 24433469.71 19422097.4 19657349.07 57625047.33 59757193.28 85674458.37 85394896.25 61173510.94 65074822.72 13917082.11 14137946.6 21880824.8 20275355.14 23781820.75 23575868.57 22748620.78 18667047.15 19497675.43 21836207.49 31462720.84 16017599.13 22580166.49 17176598.27 18491895.67 22243281.36 23187435.25 21635874.39 19801229.67 23222331.61 12558376.14 12683894.05 21078881.66 26465528.19 24323481.72 14802399.86 16885915.21 21024852.57 20358694.59 23602781.44 15596167.18 25718667.45 20890749.39 26229677.99 22325021.57 23147624.65 20744511.21 23628960.52 20266106.38 22407925.37 20740635.79 20406397.35 59523523.92 62778150.3 88231343.97 87562927.17 65391953.39 63452656.81 9232275.627 8834566.355 22670625.5 16339765.66 20822920.35 19680649.47 18890472.77 23595042.57 16725203.27 14385272.68 28473060.33 14946876.7 29168562.92 22262454.57 18951205.73 23138066.38 19715308.34 26349861.47 25598448.28 23239352.57 7747851.34 7862009.074 15795686.79 17627465.32 30107894.14 28292500.98 21320547.74 24576482.4 28467079.22 28480652.06 25873511.72 20691285.37 27168255.01 14656240.96 22276099.05 22621307.11 22376604.1 21428771.4 28019390.82 23949493.97 18570831.71 18530371.27 54946496.09 51833340.81 81020958.94 90228410.39 61828581.07 61499272.02 11197931.24 11356825.01 23672754.84 11957682.92 19154339.76 16723940.22 21602674.65 22207504.93 22847311.45 20764684.84 18205778.6 20940159.22 27166133.83 31968899.7 21273082.57 20353098.82 21280039.93 20720665.35 19027620.91 11116167.44 11018078.18 26464090.52 26985111.14 20670084.45 11951229.79 23059931.21 28440989.74 18502902.37 26565764.78 18074297.62 13271434.55 22103139.42 22462234.11 21018456.31 24522957.65 24533806.27 27907701.08 19540433.06 18934286.63 54289104.62 54741098.32 79121793.78 28086915.91 - - - - - 186.8279 51.2 4 186.9714_227.2 1189803.876 0 2008045.076 0 0 0 424376.5362 0 0 0 725466.2915 807920.8749 0 0 455048.92 0 0 374942.9604 0 0 366350.6951 0 0 0 0 0 0 446278.1577 0 0 0 0 522810.4306 0 0 1165527.112 0 899038.5006 591386.7905 271454.4588 582600.5744 0 0 696093.5881 329010.374 247080.8567 825757.8519 0 945496.7017 782608.4387 499563.7995 434826.8361 1118726.56 547481.2344 264765.7874 786725.0821 468178.8998 513303.4248 326822.0981 769196.1619 726395.0331 542257.5875 781048.3095 686536.3539 744594.0141 711443.5217 938810.2303 1083472.474 667741.8771 630719.126 1087877.954 798749.3028 0 1205574.708 947790.3963 691417.9031 883302.3243 1206862.388 1101652.404 556362.2535 732994.4452 431659.2576 409613.0094 574250.069 490328.8015 708944.3651 538575.2237 1216793.463 594600.9877 393903.1474 747048.7184 239775.246 390320.3402 281600.065 194655.2277 428957.9152 676025.352 455840.9279 709013.825 811912.2907 1220876.699 963612.0246 0 1067413.604 613436.2314 742588.322 0 1207153.657 367162.8508 859505.0231 0 852526.1067 0 0 574364.1389 1075005.313 1000060.508 0 611216.9292 762777.8349 787681.1731 875683.6197 795837.4499 842531.4526 484970.4879 481832.9712 692362.2384 0 704270.7727 880410.5972 376965.0939 649156.9633 573713.3514 513406.8812 1387798.82 834167.6642 906561.4404 440371.5727 395878.6055 670116.6072 382198.6724 554451.308 455181.3723 1002851.442 456850.7201 637849.9025 759420.1614 707389.2362 1135119.055 1103280.814 848478.4659 1439046.33 956812.8627 897552.9452 542091.0801 387699.6746 682383.3265 215302.3055 84762.62835 570086.7959 516113.6562 278185.8728 0 284983.4201 1495958.625 435837.2206 903450.7842 1037452.192 1238098.733 184114.9951 323583.0005 344122.3051 703166.3233 156194.5431 469658.3594 362173.4272 251981.4369 644432.846 315039.3316 403283.3625 713324.9106 940011.9344 533073.2489 275987.3544 494225.2977 578332.4606 641458.4996 840160.792 759648.394 386956.8 1171777.845 - - - - - 186.9714 227.2 4 186.981_290.1 9217302.862 2380512.435 3594216.398 1545819.771 10429232.11 6691501.38 8546632.275 9117819.85 10320728.83 6926515.392 7914802.6 10404805.46 4879145.951 9473383.996 9559536.876 8457330.799 10210557.42 6578122.471 11943707.64 11147040.19 5654603.496 5324632.036 7602969.017 9417165.919 11142889.1 8191082.715 7957332.629 7015530.76 6250670.449 10137888.66 11346673.8 10826632.33 8759105.986 7824638.03 4858077.145 4803785.252 6261751.263 10274402.25 7640359.752 7500071.777 5395388.351 11536603.85 9651613.044 12888248.29 8008348.3 7724402.161 1702918.584 4414453.009 983531.0121 952371.3822 902442.5759 1044887.742 4882287.568 3511434.209 6100126.79 7984566.227 7878849.011 6936492.067 9095427.31 8197001.695 6354556.569 8978723.944 11225011.78 15999854.96 8426332.435 10366403.96 11060533.47 4841367.113 4803998.345 14848781.56 7566123.216 9052717.742 6939556.99 8915084.539 8456399.434 6567770.728 10841198.53 8892001.811 8960475.51 7676076.306 12732154.57 13964774.36 11733959.69 5575362.963 7019182.546 7053116.139 7612968.327 7203498.713 9217562.096 9286226.423 8772250.675 8644976.396 9129998.485 9451432.289 4018784.931 1486430.31 4796756.127 1523301.238 248999.9864 0 6077543.101 5123714.266 14206648.42 8044757.486 7453110.893 10635371.3 13297568.82 11996059.92 9763370.087 7445817.41 11381679.19 11998629.72 8841161.631 10543148.38 8810726.448 8632776.077 8942960.363 8751386.975 5772552.642 7157377.842 8781217.733 6426354.138 8883383.997 10601764.8 7674976.091 10257884.49 8792599.905 10838000.08 8612865.737 8082824.571 7833579.79 7403083.412 5493916.32 7534469.823 12372297.48 8143566.483 9527605.313 9726142.863 7540598.125 10083410.02 8485752.871 6980074.107 4457199.118 2509922.365 273215.1666 364616.9058 0 0 8444123.02 8727119.072 13099359.61 7918481.735 8681579.006 11260191.36 11546334.87 8330110.266 10970586.7 15522081.67 9405194.643 8819464.595 7558217.264 7409362.775 4992477.646 6639536.193 5562826.764 8386458.698 8387175.971 9081045.099 6769727.212 12665454.56 9318549.122 8876692.887 9569244.072 6057831.825 8278799.169 7726073.537 9383808.245 8529290.885 12936805.5 7762409.762 9081463.884 6842370.101 13020908.33 8097198.105 7998916.09 8494219.639 7645583.754 2669357.599 0 0 7426848.308 C02595 Thien-2-ylacetate;2-Thiopheneacetic acid;2-Thienylacetic acid M+2Na-H Unique InChIKey=YTPLMLYBLZKORZ-UHFFFAOYSA-N 186.981 290.1 4 186.9811_112.1 4400241.996 6321905.266 2674968.808 2011204.645 5684994.436 5417158.431 6012275.385 4863816.475 5175753.195 6117650.17 7772922.75 7358719.739 6017795.303 3776348.434 6197005.821 7934556.727 7260248.329 7051324.902 5872256.284 5672840.68 8640737.559 7010047.742 9315232.77 6024230.653 5710302.34 8336085.789 5871980.536 8778478.638 5294793.627 9695047.587 6847123.962 5880045.529 3797573.288 6307925.863 9894514.614 7174158.726 6953470.571 8163964.713 5289847.562 5520699.868 7740124.948 5883338.351 7183045.744 6123227.97 6365383.687 9543006.641 2094887.793 1950732.231 1130030.493 2161598.898 1379609.518 1635401.968 5146056.482 4704071.234 6846422.688 4789351.315 6560396.889 6619720.672 8162512.569 8830905.851 6735425.899 5664187.916 10524582.78 9710641.742 10854610.37 8416203.751 8324610.75 6762732.629 6139995.616 4487405.498 6626548.298 8228935.322 5705430.046 5452239.735 7119622.675 7744875.046 6715680.65 6396501.799 7557642.147 6715352.081 4639046.077 4913586.121 6939248.529 6328931.728 5677932.149 5792368.377 5628393.109 6043418.118 5621165.227 7349797.144 5419058.071 7243660.655 6774520.856 5143989.172 4065065.827 2014767.999 4226732.31 3527345.217 1936475.765 1790468.513 6877531.926 6732488.766 7390747.848 7105680.343 6245950.59 7481893.557 7491188.6 8522852.365 7922004.632 7214115.703 6986637.249 6265555.151 6606838.648 8484637.065 6705980.781 5755436.669 7843656.288 6751762.885 7062032.948 7133186.916 4801763.344 4812875.818 7147429.511 7492432.296 8982524.2 5744380.933 7618324.345 4700599.523 5473228.758 6778858.222 6202730.319 6902497.092 7004624.097 6546713.636 7285671.83 7240928.711 5830137.442 5696111.89 4744759.829 5462996.858 6822544.198 9422066.08 2990027.001 2263714.115 0 2469250.297 1894646.077 2712644.952 5268016.226 4785940.014 5736842.701 5912429.711 6135972.34 7273503.172 8276964.97 7257062.603 7491338.244 7048610.449 6464310.015 7839623.438 7192907.737 5692767.543 4982323.645 6511106.529 5662890.952 6107315.538 6627793.22 6417070.368 5118177.437 7268688.464 6516584.994 7840953.304 6856272.395 8042406.609 5775011.316 5875326.119 9250788.207 7344397.217 9571410.118 6176751.293 7664365.249 8433431.45 6070365.301 4664183.649 3603696.611 7643376.228 6246499.875 2933773.877 2602001.225 2196851.202 2974564.59 C02595 Thien-2-ylacetate;2-Thiopheneacetic acid;2-Thienylacetic acid M+2Na-H Multiple InChIKey=YTPLMLYBLZKORZ-UHFFFAOYSA-N 186.9811 112.1 4 186.9811_15.6 1608762.488 1208484.169 1287160.037 2124855.618 1175716.911 922952.5274 1281868.086 1430049.244 1426917.445 962592.4726 1287925.197 1223369.08 1027689.17 1313394.493 1628229.43 945119.721 1714698.974 1444698.962 1607890.466 1531850.202 1185564.119 1715748.777 1737712.861 1620671.188 734746.9145 1204358.29 1729088.895 1256886.06 1080248.54 1043605.792 1865225.062 1470463.997 1497670.823 1528881.711 1350789.375 1382387.426 1155145.649 903353.1533 1465687.781 1352230.924 1116317.66 1587078.705 1540020.186 1472224.926 1207227.638 1359515.619 1924241.973 1694928.091 1706716.179 2166014.921 1915149.459 1795988.436 1612662.627 1214866.041 1411987.314 1324932.335 887881.8501 1024098.895 1332720.548 1701533.328 1246021.402 825306.6714 920112.9549 1504762.872 1326402.972 929640.9203 1648055.745 644865.1607 1519173.969 1757507.482 1198676.491 1530462.112 1651888.217 1586673.847 1476983.454 1355591.033 1203537.047 1963252.622 1369737.673 1054272.04 1099103.537 1543952.985 1336901.328 1326378.963 1031507.982 1109086.598 1308144.711 1590525.669 1545801.315 1369952.679 1603773.945 1560809.769 1178016.62 1473295.753 1906976.027 1909277.661 1354336.118 2103842.258 1539171.423 1780184.531 1244632.701 1851793.44 617297.4564 1202247.821 1260557.327 846586.133 678874.453 843132.8285 1376558.306 1518598.227 1483398.677 1345878.872 1072500.274 1209873.044 1886181.067 1594808.849 2089578.24 1422657.437 1581437.14 1433073.095 2256461.03 1493624.481 1229673.094 1603865.24 1160029.365 1252611.777 1448394.634 1004413.34 1138641.417 1465083.115 1513494.01 1207360.521 1164704.192 1197126.638 914620.9586 1584928.012 1636657.294 1559033.681 1292722.865 1046327.223 1588567.13 1042974.096 1692222.01 1989146.013 1772257.968 1821375.969 1707227.34 1695917.787 1056232.525 974343.1591 1600673.5 1847538.05 1587315.315 640801.3311 949069.1528 1443793.549 748192.1992 555651.4953 1374128.85 1558888.06 1114176.034 1295485.969 1676526.054 1560351.868 1319824.817 1006381.919 1570270.336 1860194.4 1811143.294 783603.7789 1514854.927 1795071.702 1682142.603 1260139.189 1427275.356 1411767.377 1353679.351 1773472.135 1361795.564 1191771.405 1388256.467 1405359.252 1187551.534 1645869.055 1038753.066 1549255.826 1255379.48 2124650.991 1657465.775 1594183.094 1652547.564 C02595 Thien-2-ylacetate;2-Thiopheneacetic acid;2-Thienylacetic acid M+2Na-H Multiple InChIKey=YTPLMLYBLZKORZ-UHFFFAOYSA-N 186.9811 15.6 4 186.9926_289.9 0 0 0 0 0 0 0 0 0 0 0 0 0 576365.4915 569740.544 444638.2099 441248.2494 663229.631 604711.5042 451529.264 321896.5889 0 465953.1194 0 0 0 0 790820.0682 905158.7447 836777.7518 667075.0508 707452.0919 552218.0195 254400.9299 394052.9104 379231.161 521889.4662 530065.3473 0 448260.5639 428814.9297 549272.858 529967.1397 484800.1804 411226.0451 335747.7222 0 0 0 0 0 0 609968.326 0 622999.3187 784468.66 890833.798 669127.4792 418108.2239 742047.0499 0 0 0 707322.6587 620631.2125 0 285854.9119 672374.5462 0 405345.425 261643.0945 0 505448.8893 79731.79604 244328.3814 315873.3863 469544.3291 468497.9657 505713.0048 633122.322 674209.7605 890596.4824 374201.3525 586906.7704 0 0 0 0 0 0 0 0 0 203944.9273 96759.67189 0 0 0 0 0 0 143833.3084 72743.77766 0 0 0 0 491591.8745 458532.7666 457011.7949 366803.4601 0 0 388380.2486 520688.969 586069.2891 0 1154666.775 0 643429.0898 0 0 0 0 0 0 0 0 0 521762.0075 0 551374.3219 0 598551.2287 0 0 492147.5955 0 0 0 282597.3642 327885.0777 470131.91 0 0 0 0 0 0 575495.5602 341851.6619 0 0 0 782555.7909 634384.4059 0 0 336496.6442 445740.0955 0 0 0 0 0 478596.3751 0 350689.7232 0 0 452879.4379 271354.2605 668723.6869 835439.2873 136012.8467 402938.1017 535240.623 0 430584.4621 622897.7873 0 403692.659 797818.3748 452418.9377 0 445086.8119 244415.4536 172505.2158 0 0 0 C19265 Methylthiouracil M+2Na-H Unique NA 186.9926 289.9 4 187.0118_122.7 0 611591.6184 534239.8474 568235.2462 1468537.909 1672723.269 595082.982 1111642.35 1422110.585 1363957.297 858228.9156 1532159.564 1378659.643 1164222.139 1039321.712 1342180.119 1213433.019 965610.7702 1465150.577 772598.2012 1022782.248 1839575.516 837619.004 927473.4434 1115977.349 1544229.666 976463.0049 978855.2618 1421906.829 1180582.779 1101193.205 1093172.426 1458675.099 1092144.436 1038537.148 1249490.539 1410390.27 1082745.88 774882.8693 721886.4801 1168626.899 1176801.201 1323278.12 1086507.808 568760.4177 878563.2227 847472.9706 601019.901 860253.9455 571665.2278 606874.7038 654934.2582 889273.3169 511710.1643 1415286.679 715957.2082 1090396.909 1123883.078 1026504.656 1178160.856 0 1003681.497 1287487.249 1258850.171 1081178.111 885010.1649 766951.3519 1433909.873 1182473.438 869645.6569 1013575.302 1137004.791 383039.6375 576850.7726 973804.6917 1306694.749 1212666.646 729553.4082 963925.1097 1376721.055 1086003.186 1486444.757 1517934.351 1461925.804 1069458.407 2024494.925 793766.9604 1190239.165 1026901.966 1461249.165 968687.2305 1138181.798 1387573.393 1243050.115 406973.8179 312817.0088 237349.6119 222802.1048 441842.9183 382433.2656 639262.2645 510636.6325 1939871.258 865795.8179 1016429.698 845318.5271 1123741.789 1156881.51 1331028.968 669220.6076 933165.4226 1128990.728 1723701.137 1612078.079 1011034.089 1046038.322 1208853.621 1319213.827 1516355.605 1033612.848 525934.7699 498477.2924 809033.6998 977152.7424 1454097.339 1524713.772 907640.2708 1274156.059 941273.6207 1196894.571 1353071.911 1219724.875 1430884.591 831095.963 1137812.952 1113976.861 955330.5907 1353824.182 1108694.802 927936.5909 1225569.165 1212874.404 439093.2673 343408.6441 379992.7236 462641.8974 660872.8748 582580.4794 487925.2201 670541.8081 1344919.109 846467.2647 837135.6524 1002365.866 819528.1302 1220674.087 1081970.454 1176737.687 1327845.212 854706.0832 818652.9854 1241678.963 1103531.699 2083216.276 1928743.59 977226.36 1036964.005 692553.3977 515087.6022 1499238.531 1316212.189 953027.4331 781437.4601 1054621.916 1269096.785 1721591.454 997435.5223 1078429.984 1061982.09 1275629.753 1215441.764 1286809.283 1322463.474 900644.3636 1388241.403 991987.6494 833749.4962 643520.4429 647300.2567 629726.6766 538702.8659 - - - - - 187.0118 122.7 4 187.0138_280.3 0 0 0 0 117976.5048 191762.1553 0 0 0 0 67161.16742 273505.0107 159721.3484 239428.9839 0 0 0 0 0 0 0 119342.3287 0 0 92786.44314 0 0 66557.92851 0 108421.7127 0 0 204157.0075 92472.30363 0 233364.8679 162974.0012 922688.8112 0 860249.743 0 205346.5548 0 0 88180.91328 58732.61099 0 0 504006.5803 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210530.4565 0 686587.8909 0 162141.7087 0 0 819837.023 0 0 0 0 120972.3876 0 0 109927.8629 188405.7564 0 566782.9251 315715.468 0 0 0 0 217630.6302 0 0 0 0 0 0 0 0 0 0 127264.6281 0 146700.3062 0 0 0 0 276813.7205 1268613.528 0 190898.9399 0 0 0 0 239814.0077 0 0 0 0 0 0 194294.2271 185520.703 0 0 253032.182 107094.0606 91882.65526 46509.49495 134963.9799 0 66577.91998 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 101622.9778 539957.8249 208642.1149 502951.0502 0 62944.83637 151443.1636 209359.4449 637797.3618 0 0 158641.6956 0 0 0 111862.0515 437809.2018 0 0 198458.9137 89956.45361 458469.3852 0 66918.08721 380815.7168 134337.7885 229618.9088 139429.6896 463277.4182 46446.24799 71978.14695 0 0 0 0 0 0 - - - - - 187.0138 280.3 4 187.0305_78.3 575727.5285 2346115.562 1370240.205 1157256.914 3337920.607 2132302.015 3822363.292 325463.2959 3636020.988 736417.2699 1034006.76 1292009.679 2145479.184 1210044.755 4720999.26 3505884.908 4517229.231 6716777.668 499588.2852 1372072.132 702604.189 4685925.153 1703991.499 1034638.789 4643325.431 3867780.333 822356.4763 1021002.76 0 0 2350548.863 3381334.785 752311.3666 689233.4207 1304796.459 5879367.289 0 3165611.265 2248933.419 8471513.722 1434330.674 3183860.947 1003744.055 3835252.218 6388663.723 4502034.516 1111208.164 1200235.854 2130226.214 1093477.792 756161.2536 804124.3353 1679361.522 0 0 0 813028.8294 0 2037543.586 2335170.043 5562713.101 2654801.467 6412859.453 3943221.011 793881.1521 1046671.685 0 2657720.694 4425538.71 4208678.951 1938342.304 3100930.813 1518637.238 930814.7853 1232889.885 4294913.464 1228621.154 0 2251681.726 5710291.196 5724330.062 1730527.298 0 2971722.087 2230223.704 1966658.609 6197261.372 0 2364021.823 3929279.31 1514658.53 1178132.096 1710778.604 1919269.672 681215.6408 634428.7047 1039017.563 1133682.407 817361.4464 834445.1368 1191422.629 2783428.192 2234869.718 2376455.538 4410144.253 4500085.412 6427397.099 3824648.013 5980393.138 4972384.029 1554760.838 3022856.163 4946921.014 3696265.16 2170176.888 1117237.124 2249327.089 828830.9235 1655934.567 4405814.762 0 1080798.408 583756.9137 1073731.678 1878695.601 525359.4528 1742144.719 2148119.462 4566014.566 4369313.713 672157.9873 3831601.186 2408682.087 3801181.761 4705770.664 1167144.339 2043397.397 3493744.259 547947.754 4449131.134 1571547.359 4349572.065 760923.2729 671712.7974 1116349.004 811037.4419 589743.3309 479171.0635 0 0 2675771.049 0 1573388.754 1178648.149 1870133.881 973059.3852 1668979.724 7677156.12 3463199.271 8028339.155 3667281.767 2726087.301 3625199.734 0 2327085.498 3738304.449 58821.72231 0 939481.4032 3986403.122 4575639.391 0 1869957.181 3702848.611 3468183.577 4402307.039 2628427.507 3781818.589 2523085.704 4018491.456 2408170.866 3171453.501 3086809.348 2714920.197 245497.5597 2478241.057 143518.086 584335.3819 532931.9587 839752.0014 692968.9595 C03311;C06585;C14195;C14755;C15202 Thien-2-ylacetonitrile;cis-23-Dihydro-23-dihydroxy-4-chlorobiphenyl;4-Chloro-4-biphenylol;4-Chloro-4-hydroxybiphenyl;2-Chloro-4-biphenylol;2-Chloro-4-hydroxybiphenyl;2-Chloro-4-biphenylol M+ACN+Na;M+H-2H2O;M+H-H2O;M+H-H2O;M+H-H2O Multiple NA;NA;NA;NA;NA 187.0305 78.3 4;4;4;4;4 187.0583_110.8 0 0 394745.6167 352889.0031 1932512.525 2086738.973 0 708349.4592 2189397.526 2757249.435 2016680.137 1671354.976 2311464.179 1438177.809 1630709.091 3167835.927 1450169.4 582426.1761 2155844.497 1115122.706 2070480.619 2224574.887 1340921.545 1837966.083 1997916.448 1483646.94 1831223.777 1523704.525 2271820.775 2501361.419 1451779.27 1316988.688 1583165.004 1882810.472 2170960.093 3736098.836 3328225.347 2138222.411 1527891.17 1394474.733 1610875.241 371244.5842 3077994.146 2396756.907 2615818.357 2561291.033 194254.2136 0 431022.0619 237163.3437 685294.6711 865434.3429 864697.4775 453543.7862 2240538.575 520920.479 1232256.256 1527034.661 1982018.138 2354840.318 860087.6347 1269984.194 2780311.019 1187057.545 2023573.101 1380778.436 1515012.63 2413219.836 2416625.755 2043837.436 1113416.69 2116193.211 507034.5167 849046.7468 3015598.428 2602929.621 1937943.268 1047175.662 1908956.134 1986565.635 1622714.832 1811136.85 1190298.463 4423949.209 1509625.074 3827937.972 1971149.508 1564641.67 1806449.343 2658928.166 1699700.336 2324834.686 951039.183 2989929.606 468459.5327 475575.0403 659196.4145 553235.8321 692904.0056 480166.2426 562991.1715 608390.5791 1877186.265 1128869.103 1577079.926 1161245.604 1785201.678 1477504.159 1710968.084 4829381.475 2021626.651 1047998.301 3222980.387 2155562.757 1583893.044 1212408.26 1474994.063 1610485.117 1920498.29 1864203.66 674632.0487 565410.6652 1710245.325 873075.5317 3786309.687 1950341.162 1923569.355 1304496.688 3979974.78 2248575.446 2623978.485 1586466.679 4427931.741 1477548.872 2827473.636 1714096.805 1467432.594 1637514.611 1315502.81 1930265.69 1839646.609 1073011.894 708729.1117 757072.212 635094.1403 436104.2362 380193.1426 638084.5489 558417.6494 476010.907 1756488.72 741416.4399 1122614.855 1241581.879 1791924.045 2253279.287 430728.0986 2255435.707 1727440.888 3166796.418 1301068.575 2296631.538 1702378.161 2075238.084 1965665.477 3482332.767 1830515.752 717208.5733 385887.6327 2187836.716 1879834.266 1955857.536 1243889.768 3426819.446 2880272.044 3735611.746 2952546.126 1261586.151 1210971.775 2368595.98 2597881.898 2838147.293 1386360.598 1489253.162 3116629.411 1893755.322 1845870.4 583551.7544 481046.2397 358131.6427 479040.2833 C01956;C09956 Pyrazinamide;Pyrazinoic acid amide;Ohioensin-A M+ACN+Na;M+2H Multiple InChIKey=XENWQEOTDAQROM-UHFFFAOYSA-N;NA 187.0583 110.8 4;4 187.0828_262.4 486054.0738 1023099.862 369076.9307 0 381233.3679 181204.4135 385627.3621 451538.3952 271038.6307 304979.2253 280152.598 684676.3339 595341.0269 307189.9449 615626.4934 413358.5344 454361.5855 636725.2269 655171.8811 578630.6866 611745.2719 420379.6834 516692.1715 384160.4569 681059.7602 504993.0569 554361.22 483658.8008 500965.3689 326697.9909 442569.2141 552041.0006 509661.9208 673941.1535 438938.3578 519006.5098 487588.4711 877842.6479 542632.4201 379458.6871 548352.4539 188600.8304 440341.4114 757561.1875 557382.4061 326071.7977 488749.2809 488253.1713 261845.5491 759582.593 590177.964 578136.5884 680902.3564 462629.183 486142.3416 356445.1643 487509.8504 860579.1139 263535.1904 409828.7467 647331.1444 550202.571 643583.4405 631943.4556 472314.3426 431810.3649 310261.2464 792273.178 407328.6556 654923.8592 600415.34 557335.8584 518952.8225 641574.4015 530263.7016 285889.7024 410862.632 408481.0467 293809.0902 285621.4135 590651.9874 346536.5464 691610.9756 695314.544 563292.0804 522317.902 540608.8103 469090.3581 98492.68867 817995.2021 472826.9412 173026.6107 445492.4035 220908.8807 561228.8276 305763.9322 449639.0656 524063.0632 443183.6351 628846.8557 367547.5015 707275.1231 760181.0678 466886.8178 316995.0853 707661.9539 426544.3662 629946.3278 370060.422 721494.2961 799010.2199 687556.3709 559300.9024 271947.7956 567892.9086 561991.7059 301150.9274 490611.4501 389923.4037 203914.7721 595717.355 533815.1918 254094.4107 704556.2134 267842.4342 462124.6578 518660.3766 711765.0963 323033.4909 422010.0147 596539.0929 644929.7318 481416.269 510092.0388 710552.0898 868086.1332 726274.9471 554240.2984 273332.0283 482959.5239 473124.1861 101407.5857 212085.5544 216873.6017 557788.7123 512887.9254 311353.9232 811320.1132 377218.9715 502869.0905 409353.0204 181324.9416 477535.9099 351873.5785 536392.4791 526967.023 617302.8413 560674.316 333482.068 430463.226 321439.5671 538023.1933 465319.2027 320404.746 343874.2789 569453.2335 371686.0373 432744.7891 484166.1638 351568.6278 251809.1494 379497.6611 593915.0236 446217.5772 733620.1747 465347.9378 381291.4467 782424.5045 546188.0786 799379.9809 520602.9275 513168.0921 298873.9311 425404.4202 854618.0888 542002.6388 865969.5117 827443.3506 557554.4078 701893.8043 583639.01 C01010;C11224;C13482 Urea-1-carboxylate;Allophanate;Allophanic acid;Fenuron;Phosphodimethylethanolamine M+2ACN+H;M+Na;M+NH4 Multiple NA;NA;NA 187.0828 262.4 4;4;4 187.095_99.3 731927.9663 739138.61 492272.405 559877.6056 722960.4974 544600.429 366585.5281 185101.4499 664769.7906 885037.4397 792286.6578 323194.2723 0 130593.1036 538833.0043 523721.9557 589652.6779 400826.8325 498527.5976 475566.3555 485501.3263 632460.3338 445179.5649 844660.8763 199129.08 317047.5363 0 791523.4446 867897.2768 327492.081 440222.1218 130606.5889 566904.0452 568412.3956 715046.3203 1141760.859 648525.1121 666318.597 500870.0311 854722.9536 818506.4762 879947.7255 599102.1762 681111.1619 666802.9218 486741.6913 484366.8356 335995.8835 653816.9631 433991.1313 158740.5258 574483.6061 186238.2998 442655.2951 661566.2133 588376.4086 305707.9786 257602.623 295294.9025 494112.9937 641933.498 484883.2612 929773.4878 1312409.397 961123.7415 506226.2561 950244.6368 384194.2903 238654.8548 248672.2069 577660.8838 544381.7799 569989.6846 423791.0571 673884.4726 542127.8583 760717.1855 779094.8604 844310.6692 558725.2971 419603.0647 551733.8244 1172492.584 736538.3424 688732.6511 347339.7484 605973.0767 442474.3131 299120.931 421201.6227 329489.0095 500738.674 566987.4721 723988.2869 404971.7165 271824.3254 721774.3901 205933.0507 314680.3538 421548.6305 270176.7961 233931.4047 526079.074 424817.3609 349702.9779 505085.2447 627799.594 714942.4022 853656.1187 933071.0093 897440.2326 490940.1326 787868.6566 536084.1533 425495.1602 635804.6626 254230.2025 600832.2991 735714.0081 518253.5073 107822.6737 289014.448 687200.0179 976002.489 697506.84 459929.018 612160.6667 602112.148 975850.9893 917280.2233 946386.8224 807347.4894 924333.5727 419467.844 40926.60766 488576.092 501793.1791 1014214.145 598128.9998 550865.4203 463574.3434 412960.5396 733423.9223 793168.2719 601485.3272 554430.1221 493486.1793 539268.8305 438539.5106 228382.1315 510834.8127 475967.8352 287385.4546 400558.2003 731983.8074 396620.985 981575.3767 830297.2466 221384.4203 599030.1469 656074.3106 730454.2726 0 0 0 370479.487 881263.2027 391735.3868 612896.1471 1132452.405 1160773.045 883049.7992 624144.4679 468889.9036 633210.2599 680832.0966 719740.7542 802485.7388 485996.0933 452509.619 482180.4564 481123.3303 801616.1501 891840.8812 942591.1336 282142.6084 484334.6405 387407.7657 392111.5312 571802.2869 389060.6617 C14112;C19409 cis-2-Carboxycyclohexyl-acetic acid;Dinitrosopentamethylenetetramine M+H;M+H Multiple NA;NA 187.095 99.3 3;3 187.0963_254.6 1236036.312 706768.7138 992448.767 866631.5014 743901.1049 515937.1162 886821.6623 926444.8493 677372.5036 1025778.073 716767.8828 372601.5712 666875.0593 437482.7009 352401.5436 830032.5 616978.1731 861872.2034 900277.4165 468351.9719 668119.4416 957535.834 402674.2402 493210.888 629418.8039 693575.5916 1108786.614 668079.1037 870984.5179 1120187.454 820851.4079 1075675.83 522665.1384 1276540.405 658089.9467 965638.2486 665529.6871 948555.8513 452022.9366 656665.4946 139125.2128 1039879.234 584744.9569 883899.3372 724932.9808 868655.3639 993267.4243 664332.8977 914624.3783 1173468.962 620529.2904 1103677.864 602670.1823 659689.9019 824313.8311 505640.4174 1068513.022 952481.0217 966952.4508 585103.8804 669230.3562 344638.1165 1329036.898 1133654.121 803450.6496 635885.3491 1093657.681 776449.777 678689.4754 961786.9353 955386.9015 758800.6612 669975.0895 345601.4194 493058.3278 641201.9999 1114738.84 699192.4164 1231025.493 1066059.069 1259969.534 748057.9269 323613.448 615613.1038 691551.9491 752720.0524 457412.278 632833.0662 564044.6076 464227.86 410953.1022 501570.4112 509033.4202 723154.3157 981639.4916 376239.5958 557186.7314 443396.6901 257976.5649 735550.1471 671372.2283 934995.8817 681202.1293 914071.9456 513587.1446 1111857.261 410906.3749 595232.0353 818961.5492 947281.5027 963782.7245 1016835.405 804925.7986 613154.1891 595053.0049 922196.182 551463.1939 777100.8055 874616.216 804155.0707 511161.848 913891.745 725905.9072 516835.435 891014.4661 608851.6085 693523.6344 957426.9497 527922.4494 564425.9322 684247.2065 1082446.737 548705.5794 1112005.088 840039.943 1000951.623 663602.5422 710201.1563 660653.4159 681295.3499 526162.5687 782354.7046 814862.1817 941769.7842 456690.5761 1395167.152 578776.5872 756615.9051 554993.3321 681759.5716 788709.7071 665000.0982 1037011.606 959557.1772 796190.3866 715254.3633 933176.646 408381.9209 938112.4533 630241.0585 557102.5956 543352.2616 944820.173 608413.5394 700247.9695 485462.5612 764346.7322 560548.1625 635830.279 981103.0245 832011.8368 471176.7232 1078675.29 825320.084 701757.0427 1129529.336 996787.3958 772575.3978 723905.5367 797733.0312 740400.5333 463994.5011 742989.6214 369693.805 509716.2245 502379.2467 533652.1882 783106.5668 581456.1541 621682.8205 740878.7203 C14112 cis-2-Carboxycyclohexyl-acetic acid M+H Unique NA 187.0963 254.6 3 187.1078_21.6 0 209444.9197 43457.73038 145275.1582 5215249.765 2454004.943 26772.89852 0 34311.93084 31040.04777 42325.35884 34898.01451 42037.04797 58473.73583 41570.07342 62922.33169 24072.34962 228444.2163 32099.04289 38809.59891 37058.39796 49010.12643 23834.22414 19147.13175 2426035.079 3775516.205 36012.76087 90071.97603 43978.41535 29269.92294 23902.12748 22687.56693 49401.77652 24516.68973 39957.83312 536559.7576 46670.89377 302390.1094 39141.41615 45658.74452 59717.88813 37718.5074 0 36560.4402 1962964.598 3107842.227 31843.75605 24732.27353 34093.47135 0 0 0 2927859.074 2859507.329 0 0 12433.51704 0 4633.642614 20627.58937 0 14311.68316 29926.50075 0 0 0 0 0 0 0 0 0 2793345.371 3236306.873 0 0 0 0 8516.853541 0 0 0 0 0 0 0 0 0 0 795434.4038 0 0 3253555.141 3470641.851 0 0 0 0 0 0 2699123.898 3050314.686 0 0 0 0 0 861324.928 0 0 27886.63523 0 71759.09641 35347.70266 40913.63724 49107.10021 72454.15946 0 0 43424.75614 3053101.047 2635465.218 0 0 12252.8074 0 0 45343.98541 32021.37797 0 73803.55921 0 25640.57699 21815.6939 43666.05977 0 0 58890.58778 47566.626 0 3088588.631 3517187.994 0 55642.66132 17629.70383 0 81711.75522 36871.39671 2712768.273 2607884.587 0 0 0 0 0 64754.06711 112406.245 73060.40057 59336.33919 0 57286.18335 169352.3021 0 0 0 99268.58192 0 2575108.951 2406034.795 830939.3834 85916.05533 74091.67648 80232.5027 0 44222.20741 61678.48902 64930.36537 46046.48112 222263.4706 25379.64307 0 57795.79548 69926.28595 65998.48485 26418.4943 2567172.775 3023118.62 20620.27894 29612.86711 0 60384.48739 C03326;C03955;C04210 (Ac)2-L-Lys-D-Ala-D-Ala;(Ac)2-L-lysyl-D-alanyl-D-alanine;N6-Acetyl-N6-hydroxy-L-lysine;N6-Acetyl-N6-hydroxylysine;N5-(L-1-Carboxyethyl)-L-ornithine M+2H;M+H-H2O;M+H-H2O Multiple NA;NA;NA 187.1078 21.6 4;4;4 187.1159_52.4 5100102.393 1596571.626 2648080.292 2602454.133 1484105.41 1579834.823 0 0 1243090.904 0 0 0 3690679.964 0 0 0 0 0 0 0 0 0 0 0 1863646.958 543415.534 0 2975829.138 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1557790.737 4605387.346 1122916.095 1040306.411 1375193.549 2146649.627 2925387.452 2676009.014 0 423478.5158 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4680456.89 0 0 0 564715.0979 724923.6269 0 0 0 0 0 0 0 0 2709660.684 0 0 0 0 0 0 0 0 0 2544076.477 1713454.922 2673794.087 2863435.104 1946883.52 1958157.333 2854697.664 2962789.078 155568.1668 609708.3638 0 0 0 1688817.812 0 0 0 6730452.758 0 0 0 0 0 0 0 0 0 0 601308.639 242363.8859 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1401430.29 503458.2693 2605605.388 2594785.851 1593169.916 1333095.256 1778047.813 1632069.333 752900.9631 866628.198 0 0 1712872.295 0 0 0 433944.0746 0 0 0 0 0 0 0 0 0 0 1412844.866 703686.606 1265590.909 0 0 0 4004440.829 0 0 0 0 0 0 0 1168249.106 0 0 0 1254716.205 989863.0424 1758507.382 1799671.512 1319773.204 7449090.795 - - - - - 187.1159 52.4 4 187.1264_288.4 2767197.458 2339867.849 3254725.487 2302876.177 4639319.127 1080986.08 5019503.175 1757180.23 3651418.938 1817944.061 5057592.531 3860989.874 1927190.805 4579802.72 6068735.631 5742537.63 7620659.643 4991840.925 2991590.638 4006765.318 1357224.389 7515207.149 7691153.442 3809043.817 4829385.3 1685386.48 4108231.332 3896392.152 4603141.883 2179892.772 4143823.639 4766187.67 3212052.89 5080868.168 2284923.958 3372364.848 3232139.839 1844947.948 6592564.519 3388294.126 4060256.767 6839117.776 7003421.988 7503739.421 3069957.844 5396673.163 4014741.439 1678514.918 3961444.693 2016466.285 6055913.752 3795253.151 5809705.912 4007366.454 6393982.343 7945767.445 6569634.08 4324824.001 5347118.686 4592037.389 4022391.059 2947422.511 2709155.253 4644286.107 2797978.003 2616688.992 4262973.116 495273.2287 3057610.494 4608034.502 2136275.238 4439250.908 2926457.006 4395961.242 3694577.153 3079390.774 5397160.545 5026864.089 7241158.724 6976083.601 4505658.618 4292853.104 7894007.244 2004491.169 3650056.271 2497804.497 4368024.529 2482973.836 3523399.023 2338574.67 4932253.993 3498169.176 3700670.91 4496150.115 3587101.956 4102478.646 1206601.064 4016554.963 5861349.917 3027741.651 1015377.972 3941078.348 1760996.828 6051965.967 4897302.403 1921144.768 1174414.686 4414449.585 2462487.969 6379176.887 3199502.312 7154346.027 5367409.13 5450511.1 5915646.992 6098505.029 5825795.755 3592166.86 6542607.757 3821331.564 3819538.239 1611312.564 3812473.494 4655903.819 3106089.898 3234085.743 2513048.297 6218384.275 2718135.572 4218694.577 3157202.41 5355496.214 4596347.472 3316240.495 3236428.509 4003765.764 3333767.741 3343924.17 5349794.882 5826740.229 4487639.279 6785803.193 4828313.463 5598073.236 5228158.758 4897112.134 2628915.921 1836460.995 2536009.651 3043348.647 2531721.317 6917000.41 4969436.092 4545511.717 3270426.146 7687196.205 6914486.766 5097022.91 5918672.724 5331650.847 3325937.202 3090018.997 3903019.974 2219477.038 4554730.174 3653533.018 2774038.753 5207749.652 5825257.037 7674068.926 5899540.51 4697843.499 5376831.67 3935598.073 4282528.885 2079659.615 6999878.154 2400782.621 3664422.309 2453972.957 1367136.118 4861953.148 2582679.649 4255671.263 3992332.859 3001130.686 2263723.517 5287473.722 3481589.177 1630887.83 2819532.549 - - - - - 187.1264 288.4 4 187.1336_28.4 140353.9113 38726.26044 25751.33587 0 329162.5178 235883.2243 1600976.138 4622364.126 12640538.98 4434658.085 6047735.114 2938248.768 7661522.217 2268947.126 4479622.842 4963174.726 2628652.838 5635228.573 5071753.029 2036728.296 4884066.626 0 905502.7306 1972341.832 0 0 10485874.44 2497763.153 3450297.623 968767.8321 5398770.336 3005788.626 8381811.767 6038203.953 0 0 2647050.253 1059100.779 610491.8079 1164749.007 2565358.84 3628936.535 2607831.743 2186541.71 17199.99985 0 0 0 0 600850.3311 611297.083 606306.4388 657092.7241 622800.7257 2703607.448 2209640.599 4853819.628 1088259.126 617041.2894 4570698.533 991212.688 959823.8872 1709506.915 685100.8069 1608635.871 2445933.276 5879459.992 616911.518 10602505.2 2966126.945 1564684.633 859912.3264 864603.4494 862066.7211 3309330.903 7639522.082 4187984.436 3201026.404 3439331.965 3710460.791 4533307.57 643444.84 1783690.117 4800122.213 3673301.766 16208978.2 3151788.174 7618408.062 1890441.484 2378288.773 1956828.887 1798933.332 594949.0665 625096.3141 577437.55 594720.3009 580716.1008 0 0 0 0 0 1944630.886 7068095.216 7886271.824 1778822.855 2815623.569 2491438.22 0 5478623.337 5862213.101 1955509.242 3109742.88 2089975.228 3765509.309 2422677.896 2624435.018 2579653.151 2315058.781 2277478.518 0 0 1462590.407 0 6951693.434 10975522.64 719234.9176 4151719.786 3164254.729 6678434.259 7222013.288 7875568.056 10229189.38 2944985.214 5829283.691 1717118.225 4279020.724 3294012.822 0 1321055.018 0 0 0 0 0 0 0 0 0 0 2791845.494 0 5667678.72 2574837.635 5460112.004 4007839.376 234232.3928 2086420.679 3485125.451 10092802.13 4262366.248 8984796.452 0 0 0 4042510.757 1991448.938 0 0 4583270.109 4203838.347 277691.647 3442739.344 8009316.569 4444609.484 3493659.081 6186303.336 2666925.548 3793627.026 2084870.61 6179145.164 4379628.804 4205112.456 4967466.456 6109668.619 1524638.831 0 0 0 0 0 C02217;C11404;C11406;C11417;C11420;C13945;C17620;C20714 10-Oxodecanoate;(3R)-6-Hydroxy-3-isopropenyl-heptanoate;(5R)-6-Hydroxy-5-isopropenyl-2-methylhexanoate;(3S)-6-Hydroxy-3-isopropenyl-heptanoate;6-Hydroxy-3-isopropenylheptanoate;(5S)-6-Hydroxy-5-isopropenyl-2-methylhexanoate;2-Oxodecanoic acid;2-Oxodecanoate;Epomediol;26-Dihydroxycineol;3-Oxodecanoate M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;NA;InChIKey=JSNQSLSBBZFGBM-UHFFFAOYNA-N;NA 187.1336 28.4 3;3;3;3;3;3;3;3 187.1441_33.7 2006857.849 2645852.244 778671.5738 3526997.8 195047.2155 399107.7961 2610257.673 0 3893365.713 417663.298 428669.1331 820128.9471 1623886.06 4035335.16 2344907.179 1259998.502 2134552.567 1412948.814 1676338.765 0 1878355.767 1535263.681 284530.2672 1382286.616 301429.0279 555514.8705 11258092.6 1605259.017 3482002.016 2563273.8 2662942.045 1301512.355 768503.4236 0 0 3380786.224 0 0 0 669406.3183 1980716.216 3940537.655 0 1310932.198 479107.3915 1258025.474 1311859.457 0 263765.3146 1065093.26 1526396.989 2331439.94 1250381.102 1371123.536 1956137.836 1544845.425 2315105.278 0 0 5283878.823 1226944.254 564838.3548 0 2857345.902 1947922.6 0 1360064.386 1774816.54 4820020.924 2186573.137 880847.1072 2378571.332 701157.89 844455.7177 2159675.555 3760569.948 1288867.102 2592037.97 2066504.017 1989901.381 4374453.539 2413280.426 0 2740058.915 1023215.906 0 0 2001594.2 939118.2622 0 2468876.161 2952266.804 1203101.369 769662.2442 394886.7664 5932468.204 0 724760.6815 1509749.641 643296.2426 831389.2055 757325.1735 953872.0536 2701613.794 2200002.064 1012778.098 1434108.069 0 0 10874604.48 1604887.91 0 1556466.25 576660.1106 1085492.119 1683569.612 1095036.758 4121335.772 0 1318019.52 842166.2968 856485.7428 1758824.621 391875.4548 975255.5889 1638589.34 573030.7733 2932580.956 2344486.57 2426514.501 1620281.723 1535843.043 0 1457720.212 8298369.372 3683356.07 1082473.794 3320083.053 2357287.255 352770.5475 892019.7357 1112637.847 737160.3447 738561.075 754962.1817 558015.3074 1097297.989 4134060.922 770654.0155 715367.6511 778211.8259 3580371.169 1109258.998 1086162.45 565776.7699 1529352.31 1435552.211 3574737.272 222667.8003 1894489.253 1347450.859 4378441.89 0 0 0 1382097.279 0 1113803.556 581879.1851 712424.9975 0 4373751.981 2153015.979 5100140.983 547671.3761 2194884.942 629753.7298 832881.1643 5667272.097 195366.1148 1860262.596 2549565.186 1276997.122 3169933.684 784680.6165 653607.8641 659128.035 1086885.056 1240767.806 548907.9838 1112964.988 - - - - - 187.1441 33.7 4 187.1887_10.5 354747.499 205689.2445 191806.8713 185838.3681 196531.2512 181920.8077 190267.3661 189219.1065 186716.5812 547152.1845 191279.8569 141844.9236 181638.6949 224391.7661 197112.2075 145062.1058 148818.1292 108599.1695 149366.2011 126272.1812 60453.93599 143940.866 140994.5468 126077.4714 121851.5485 128856.1961 132831.4482 183892.4243 132411.4521 122365.0053 127511.4006 103098.5466 1972630.708 102053.46 98156.95713 127785.7251 98073.88096 127485.4393 102021.7295 114715.6521 89189.63516 155746.3352 103039.1241 112581.9216 130144.742 125747.186 103043.7394 130269.9332 125405.0737 132550.9951 164157.3782 186833.5743 113004.5865 122116.8984 144569.5777 129300.8948 138667.6296 107612.0361 115008.5114 92677.80068 58705.45052 107447.5719 82697.91232 287801.3681 227544.5429 200375.3826 212559.5332 183167.8983 173626.7652 161157.8376 190882.8162 176499.9222 162286.1837 170879.9917 182269.4158 197007.7291 256372.6946 217564.1026 162818.4848 153775.1596 0 124024.7939 96212.95385 94089.544 134404.805 94957.67232 100987.1077 182632.5617 111446.0395 1362251.172 70504.93142 132037.7342 152473.7949 174664.8767 141944.7726 57989.09288 1791966.963 225789.3462 185030.166 187582.2458 227250.0969 194504.9341 167955.2599 146634.6499 195355.9802 205252.0373 205625.6931 240953.6327 219641.4908 131368.746 224793.2835 134458.5514 210759.4911 127507.8124 287510.829 253349.9023 183032.7481 154126.8194 72072.32112 215142.8019 232742.7315 205327.1919 205495.4958 249257.6832 132444.1972 225555.9436 169549.3835 165862.5756 197403.1483 288872.6086 64284.29671 159330.4793 102395.0723 76929.31739 107104.9349 190315.3316 1657768.606 149731.8649 122465.0467 0 401381.1138 239474.8871 226998.1703 141816.2894 153525.5828 130096.5292 135674.9005 118315.5307 132063.8002 139781.5899 119396.5536 117053.7087 123785.2007 127860.6108 129023.9361 108140.6488 129635.1034 160658.5548 126313.0597 141624.8527 92461.26805 129827.2163 844739.8936 106881.267 3267531.541 130406.6605 123807.1628 104887.1534 127824.6728 110772.9941 121815.0458 129666.8264 108861.4047 116245.1044 133428.7775 98495.96286 119322.903 134325.6738 150468.4769 129846.5163 107019.4729 111511.0535 124967.6043 99491.35585 93543.84389 113984.1181 103407.0415 119086.2004 104910.4466 130569.2688 122589.0432 - - - - - 187.1887 10.5 4 187.9463_18.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116292.0115 0 0 0 0 0 0 0 0 0 146299.9444 89734.25854 168860.2368 0 107789.8923 0 172023.6726 136029.5694 79076.93306 163706.0358 88975.77392 144140.1132 143911.9512 0 0 119024.3033 0 0 0 0 0 0 0 0 0 0 57413.8725 0 0 0 0 39953.62262 0 0 0 64816.21543 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40045.05606 0 0 0 44015.74354 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 187.9463 18.4 4 187.9586_288.1 0 87617.29191 0 0 0 0 911130.7438 397991.2686 0 482799.1238 653402.2116 851844.7666 353492.4533 429258.7117 701557.1509 0 333043.2011 904797.6726 679737.1735 1166658.209 0 498776.108 1829127.42 0 504824.9731 0 1454089.337 626960.397 0 0 681126.9927 810633.9049 817155.4676 501119.523 743098.1177 889948.945 813945.2362 0 979973.7321 0 670718.9546 1547207.222 0 0 383506.6724 872116.4206 0 0 124578.4037 418815.7182 0 616316.7125 659686.989 892752.8584 611215.3862 444835.4715 376632.878 706070.9625 0 0 602946.6887 1169568.208 977870.302 0 849972.6286 378153.8876 905278.6344 1095850.993 1288451.015 1493902.344 1195546.352 445231.6333 1103688.913 1518008.072 1380652.866 617423.5529 823934.6931 510778.7538 381399.9318 0 0 125812.6312 0 0 168888.6711 727633.1088 570824.8898 872695.1129 435991.5876 825136.8152 1058448.494 706805.4178 610600.6886 154556.565 0 0 454816.7908 545332.8745 297023.635 396504.5295 410018.0111 414087.6584 0 728542.8963 919034.7649 1297774.161 527720.0741 1794434.019 748234.9268 547413.9212 0 398011.1185 0 0 588115.6419 267459.2482 621906.7133 1165282.133 1916356.711 1297407 511051.9196 1218148.793 860262.0502 0 0 0 456811.0826 0 788782.0324 497749.3685 400935.2818 411001.2098 0 0 0 983154.4172 942278.3003 0 697332.444 876147.4405 668605.9258 0 285466.8621 0 487751.4631 236725.6488 523669.4815 0 346185.3333 836716.1683 558819.799 687685.5252 446653.8683 1070364.801 0 565357.2067 1026772.394 0 0 421450.2201 0 695684.3694 0 0 0 1028787.433 0 768029.1081 234208.3267 0 0 0 0 726734.6719 737745.4013 852589.8753 967924.1439 0 698045.0117 999200.3832 766623.0772 938630.4718 689911.5137 0 0 438875.7383 0 500079.8622 0 331206.2907 884298.0058 - - - - - 187.9586 288.1 4 187.9832_106.5 0 0 0 0 314054.7352 388254.8212 82824.75138 0 0 740415.838 246660.2321 0 0 0 0 0 0 0 0 0 497099.8401 0 0 218892.43 0 0 0 0 0 0 454292.2118 0 0 405300.2857 0 0 502177.4429 0 0 0 0 0 0 1008655.445 0 0 0 0 3851257.421 0 0 0 218929.6129 0 0 0 341961.9775 631540.995 0 0 0 892388.7448 1205859.497 833586.575 401102.9761 0 365997.2994 0 0 0 0 880137.4088 353159.9311 0 1271314.949 274016.3496 0 136199.4271 395373.9407 180078.9863 226390.9181 486315.3441 0 0 254284.0304 0 0 315660.6227 253238.3346 0 244951.7875 0 0 0 182549.1774 0 163281.1336 0 0 0 336008.1908 313551.5654 0 473512.0198 0 255487.5493 0 0 0 0 0 322701.6276 0 0 292636.3957 0 276356.4517 0 0 0 293925.1125 339325.2713 0 0 0 0 351775.4178 0 0 0 0 392554.9865 0 0 0 283740.3314 335574.1597 0 0 0 0 0 2736393.229 0 0 0 0 0 78856.37929 136647.4125 0 246690.1599 60035.46573 0 0 0 0 0 292470.6885 0 0 0 0 0 0 0 753045.6345 200762.8562 178504.0352 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179716.1492 0 0 0 0 2599148.046 0 0 C20669 2-Amino-5-chlorophenol M+2Na-H Unique NA 187.9832 106.5 4 187.9836_14 0 0 0 0 75044.1619 0 87029.54111 203512.6526 0 52736.3168 0 92905.8412 0 0 0 0 0 0 0 71637.71354 0 0 0 139242.2789 136906.2679 182062.8015 0 0 0 0 83145.99672 0 0 99698.54643 0 79996.55716 151763.021 0 0 0 0 0 0 54624.07676 96500.07041 0 0 53717.9116 0 140832.9206 0 0 99603.18446 0 49511.66841 0 146587.0799 0 0 0 113812.7951 0 182597.2238 129709.6776 103162.1611 70277.64892 92005.77788 0 0 0 109596.9567 93947.00513 87652.15519 91189.15843 139149.6111 51233.16128 165316.735 105697.7519 63840.69206 80857.31946 0 0 219327.2679 120650.497 143877.5027 0 78199.97422 80507.90576 112204.5915 157551.826 71824.07471 171031.4501 65708.61449 62133.78812 92969.90754 94112.70648 59977.32922 0 0 67440.59854 59273.53084 81618.65227 107498.1931 79991.49703 0 79132.49633 0 0 0 174899.4655 0 155569.9311 91640.99996 135463.8304 0 149250.0682 109755.2149 45783.88894 0 0 133750.8761 103701.6658 65375.36303 0 0 0 0 0 0 0 81363.27369 132732.0535 0 0 0 0 156872.5637 41940.59266 0 129640.4248 42849.55873 54334.52921 93720.87179 95665.48382 0 62576.05784 58827.14841 0 45288.457 125885.4217 79335.35846 72798.1318 100560.4867 96405.96368 75041.15621 95440.44363 0 106258.4484 0 0 0 102658.904 121638.1191 143089.9287 0 0 0 32501.68855 105420.7128 138287.8174 71503.29498 134966.6119 100114.6006 181357.4544 146227.4441 117747.8311 222262.5729 0 127680.6909 118881.578 103056.3611 0 161523.5111 66058.35323 139366.5082 75288.05882 137663.5089 83058.94891 107185.7351 0 64792.064 C20669 2-Amino-5-chlorophenol M+2Na-H Unique NA 187.9836 14 4 187.9907_70.2 6488982.468 3113223.455 2221868.895 2156112.797 0 0 301596.5291 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 153584.4514 0 5148613.244 2577763.425 2887367.41 3270492.707 3266460.184 3290556.33 0 0 0 0 0 0 0 0 0 0 248420.8868 0 0 0 0 0 0 0 0 0 0 597312.8213 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3356090.722 5033562.668 3339760.5 3794563.227 2236595.202 4018213.741 0 712412.0728 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1052202.641 0 0 0 0 0 0 0 0 1454420.2 0 0 0 0 0 0 0 787635.7862 0 0 331117.1609 348066.9038 2243865.066 2137080.087 6707622.801 3072466.632 2724000.357 3639240.184 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1117166.448 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298667.645 0 2849436.461 4400858.388 2070609.722 7022624.99 - - - - - 187.9907 70.2 4 188.0004_107.4 1026580.495 1434520.179 1023406.857 0 0 0 2503058.689 3109135.178 1390589.606 1770153.556 1140921.555 844112.8291 1315014.988 1159682.259 2470452.071 2362501.33 3486470.222 4089762.697 2537045.606 2803120.227 0 278759.9333 1536571.589 770803.4702 249946.2912 1146945.111 2824932.797 1528164.906 0 1394145.284 1426029.973 2082948.674 1479860.043 1375516.053 1611491.073 679777.0501 1153050.07 1175303.448 2103550.556 3042914.986 1355459.243 623915.8965 1251157.404 0 0 432807.0375 0 1001698.997 0 0 0 0 859942.0846 571592.7006 3121931.033 1018846.083 4035686.248 2635214.258 2636924.854 1050647.802 744395.7434 2942945.939 1769691.444 897971.0005 789395.4826 2601965.344 3295997.51 2057405.932 1036802.804 1201396.07 1225017.897 2690272.19 212206.1564 182868.0381 1555121.959 1218700.727 1041752.26 391998.1442 924798.1472 774875.8482 564865.4078 1836797.462 580330.2332 834847.1522 764827.193 970263.0107 1025789.087 594442.6057 583442.7189 698223.4967 1146058.045 873874.8295 303714.5069 501037.8326 0 0 889317.0822 0 0 917838.7859 0 356900.9787 1112458.051 2688811.499 1624501.502 1431425.263 2578488.572 2278557.506 1655854.897 903685.7418 1906708.331 701893.4316 1019919.331 831747.0808 0 3331345.687 2354751.278 2061623.672 1126031.955 1429313.205 0 0 3162688.662 1767121.494 1056958.672 1587375.914 1122862.352 0 1751947.291 778468.2429 1256915.86 1678873.26 612407.7451 0 795119.7748 0 0 1444664.283 1427087.947 3096151.937 0 1272993.98 0 0 0 0 0 0 0 690690.8229 2446749.178 3433660.104 231908.9723 3731922.695 2055140.815 1138562.57 1165618.012 2388603.728 3429020.602 2300925.036 1929778.339 1199245.286 1211586.142 0 3020186.934 735069.2669 0 0 1396102.886 1726450.143 1598043.514 0 1812659.146 1438507.94 773112.6866 1408727.626 459965.6028 0 843131.7498 0 1068928.627 992483.5692 966330.7535 755268.9932 1880908.353 0 1068333.956 0 0 2175415.308 0 C00593;C19029;C19398 Sulfoacetaldehyde;2-Sulfoacetaldehyde;Fenazaflor;Tarzol;trans-14-Dichlorobutene;trans-14-Dichloro-2-butene M+ACN+Na;M+2H;M+ACN+Na Multiple NA;NA;NA 188.0004 107.4 4;4;4 188.0054_103 0 0 0 353307.8199 399780.7011 504565.7656 244484.489 535918.5476 0 339450.8562 0 103412.2753 128802.5806 0 0 0 0 0 0 500164.8794 0 0 366234.0985 189865.7593 0 0 0 0 0 0 166314.749 0 0 514429.3489 0 0 40015.32011 0 412742.7413 0 0 0 0 423087.5611 210535.0899 1207058.105 2460900.069 0 0 323314.4716 0 145388.2833 735032.5523 374920.704 837218.5868 590999.2019 268133.529 0 0 0 391997.3842 0 480724.5133 0 468641.8928 0 368487.3643 315656.8186 260285.1108 253365.2489 0 0 752074.7097 890906.5078 439849.1742 475118.6529 0 447563.4162 340370.1535 171623.1123 0 0 0 376035.0427 0 0 597542.1604 625429.8124 0 0 831085.631 620390.5528 705280.3137 801509.2095 3057762.872 0 0 0 1620162.281 269015.118 332033.8799 288149.6891 60983.67632 85959.42278 0 236693.2835 417982.8506 318076.3992 0 923298.0184 0 146058.8966 0 1014719.734 282942.7084 455879.0136 175869.0777 307155.8185 0 0 315858.4507 449901.3824 379548.2286 0 0 0 226876.2621 0 0 1769228.565 0 78929.56564 174099.7006 333275.4113 0 261868.732 77271.30257 0 203281.102 0 518360.8326 0 2438136.93 0 0 0 420939.6191 0 323695.2254 333119.3954 282878.8125 473155.5799 312483.9076 475040.6443 203717.5129 299137.0896 0 145277.4068 0 0 0 116235.5041 293068.4586 114710.7722 0 212122.7758 0 382875.4647 335417.3216 399898.8724 674297.7322 0 301417.2756 203758.2922 117157.6466 800708.9009 113847.6099 151598.0862 341617.6213 221637.72 238613.2063 333942.1239 183265.3016 260204.8194 339145.7495 348987.389 253928.4904 2256785.204 0 360311.4836 0 - - - - - 188.0054 103 4 188.0143_42.6 0 0 0 0 0 0 0 0 0 0 0 422144.867 905275.1144 0 0 0 0 0 0 0 0 0 0 0 0 0 1418891.858 0 0 0 0 0 1126299.439 1236592.396 0 0 4430443.328 0 610626.174 0 0 0 0 565373.9761 0 0 0 0 0 0 0 0 0 0 0 0 3587823.817 0 0 0 0 0 0 2631135.911 302721.6406 0 2602879.008 0 5513116.568 0 2383683.262 535934.3867 0 53232.14488 1141306.448 4080063.925 674272.6692 1592714.415 0 1278930.578 1907615.561 734686.517 0 0 1457534.35 0 0 688467.8899 0 0 586361.0079 1548692.323 379429.7556 3374962.53 0 0 0 0 0 0 135910.0885 164746.8162 1473396.357 4595255.322 3269289.489 775141.6538 1060600.511 1509299.63 0 1629538.29 3508069.678 0 0 0 691746.4778 962966.867 742964.2004 1651150.793 1707700.439 0 214858.7807 498671.8835 766713.0831 0 984646.6382 5209459.447 493997.367 6442484.05 1819603.408 4049941.763 2229562.73 1977677.603 6957918.688 815249.9555 2819625.628 703810.6121 1224732.693 1112829.415 652835.425 1513106.45 379963.4185 424314.7026 0 0 0 0 3462952.235 0 455671.8272 905375.0096 621237.827 0 2710814.741 814411.2823 1013409.725 1178209.016 0 1484684.015 0 0 0 1306144.732 0 0 0 1957022.761 0 696255.6345 588790.4828 1343158.9 828377.9435 967839.2872 2189559.25 1959077.629 2414615.484 7593770.598 1762184.354 1314972.507 5952980.815 832258.3527 1933944.012 1370280.835 1338386.184 5202042.436 782664.5675 720269.8061 554274.5243 1582474.544 0 0 0 - - - - - 188.0143 42.6 4 188.023_44.7 2932115.031 3418929.462 3708704.048 3099588.642 0 0 101247.6766 246575.8611 11455587.9 0 513992.0913 0 785580.9921 0 434316.6853 0 225260.3667 1235601.673 466556.7018 79046.61466 0 471651.7575 287713.0749 328949.2874 349445.793 28739.24138 0 0 0 0 0 0 0 0 55093.64466 0 1210868.986 0 237303.5326 4644287.359 593239.9009 0 836034.102 0 0 0 5001734.275 2701895.5 3469102.962 5222418.125 9933522.713 4796104.607 184497.9423 156971.5354 115303.3674 1797632.883 241386.3037 1494730.266 0 0 112957.9689 0 0 1299043.555 144394.2244 2429767.991 1451578.509 0 2555641.327 0 310577.2611 147232.4502 120718.9355 247944.9928 125494.8494 122095.7027 304077.0898 253087.5482 150643.9389 186944.63 0 0 0 0 124225.968 1170613.518 451039.4349 425962.6949 199218.0734 0 291109.0918 126802.4591 149520.3947 553965.0191 3319580.297 3329050.838 4640171.144 4766828.967 4704900.073 4525728.936 0 0 0 0 6195420.084 1619587.764 0 0 0 0 0 606131.3664 0 0 0 2619080.564 0 0 2869425.509 0 0 0 2343981.059 380456.7374 1367730.864 1906808.11 0 11438093.57 0 1090178.879 0 627050.2052 1291116.241 39064.66753 174655.1782 0 0 359241.9309 0 1097500.003 0 0 3535488.709 3561068.916 4849803.684 5424471.201 5021887.075 4923557.364 0 0 0 0 580966.1651 2110834.905 0 0 0 0 531429.4381 1051432.587 98445.82922 151167.2948 0 0 0 0 0 0 0 2461470.39 2323938.263 0 0 6923648.023 0 0 0 1295626.124 0 787100.9046 0 0 469145.6786 0 63496.10409 0 0 4448419.795 5267726.702 5868357.564 5198296.332 C02543;C02914;C11499;C11537;C16069;C17205 Glycerone sulfate;Dihydroxyacetone sulfate;(S)-2-O-Sulfolactate;(S)-3-Sulfolactate;(2S)-3-Sulfolactate;(2R)-3-Sulfolactate;(R)-3-Sulfolactate;3-Sulfolactate;(R)-2-O-Sulfolactate M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4 Multiple NA;NA;InChIKey=CQQGIWJSICOUON-RUOZJJLTNA-N;NA;NA;NA 188.023 44.7 4;4;4;4;4;4 188.0231_288.7 338438.9074 854829.4347 412368.1223 685413.6814 786999.208 737039.3608 778562.1171 669263.3764 0 795719.8567 532077.4824 566364.5225 712475.5485 857020.7643 762440.5286 0 863226.2948 596208.1408 858700.608 1230488.487 0 716129.753 625989.1934 694635.6889 399044.0999 191138.5759 390877.3876 758571.0199 0 0 934985.2665 0 0 847958.8476 187598.6823 667496.2735 741871.3565 0 596169.5748 0 836463.6615 0 699946.7085 829262.0721 961786.0496 454635.0095 685914.2079 806889.5895 718070.8194 1227730.774 1183687.686 968850.0173 544850.3289 867186.7609 923570.6312 690036.0288 531640.326 651114.0884 0 0 645463.0461 0 873555.1228 82808.28165 572001.7159 0 780187.7587 0 793328.7495 0 749647.9295 747860.8288 357484.3151 448896.396 585708.1255 671904.1443 864653.4776 629159.3366 731879.9778 665118.379 0 0 0 723030.138 553454.4632 822531.9997 851998.9024 579672.4282 732988.243 279593.4395 802589.8871 469560.8237 254586.9804 756334.7095 356301.3021 360993.7598 854295.7311 848514.4427 630154.4737 426092.7726 900751.1054 505351.0108 1029897.679 793683.8116 928724.8744 796236.3337 795532.1034 628490.1893 0 700857.2612 0 770344.5279 0 457839.2292 638918.0492 643926.4447 445392.826 209712.9376 0 945818.6256 575590.7427 517925.3259 543498.781 523550.2355 872611.1937 1067740.854 982567.5823 0 355605.4346 867797.3459 820559.253 796966.6465 1084977.881 559365.9352 627556.0392 662310.3914 573101.1048 701741.3899 593906.4459 709648.8844 724294.0867 642184.6271 552874.2258 762338.2411 760627.8655 910075.2383 880701.7702 629132.9294 823460.0889 795496.9369 652911.72 765628.6582 425767.5353 992758.0198 455138.5329 772430.3629 0 808815.5302 1030629.031 345911.5623 627352.2112 857263.2059 302083.7659 556885.64 0 1004377.599 0 746551.2742 492481.2045 770327.2414 576885.2352 509100.0646 613180.7578 537790.9622 527154.2989 864082.2043 782424.6901 702008.4376 594285.1337 563988.0427 264738.8002 785405.2005 301799.8322 948191.1838 516392.6976 399833.3892 876247.7689 555256.506 782933.618 615600.8122 996441.9235 C02543;C02914;C11499;C11537;C16069;C17205 Glycerone sulfate;Dihydroxyacetone sulfate;(S)-2-O-Sulfolactate;(S)-3-Sulfolactate;(2S)-3-Sulfolactate;(2R)-3-Sulfolactate;(R)-3-Sulfolactate;3-Sulfolactate;(R)-2-O-Sulfolactate M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4 Multiple NA;NA;InChIKey=CQQGIWJSICOUON-RUOZJJLTNA-N;NA;NA;NA 188.0231 288.7 4;4;4;4;4;4 188.0351_81.5 3487456.3 2921722.7 1898073.211 1851729.209 1459852.126 1463195.52 577559.3589 813673.7362 9774154.764 2658365.75 636758.515 2642938.816 7925170.589 1428867.909 629636.2492 0 579502.3157 0 345388.7613 659222.595 0 618714.7702 845742.4967 1147685.842 1413663.749 1454774.922 1969357.488 556118.3035 940732.2083 0 1088330.961 1662455.732 7136609.391 1517600.68 1012907.681 2015544.284 13192755.53 4927568.049 1526568.735 2481878.304 3281808.8 2759289.104 414278.8044 766316.4851 1058695.142 1408782.658 2031607.548 2216739.651 3061604.924 2816986.602 1763465.136 1957298.791 0 0 1451988.157 0 0 0 0 10415485.54 160300.4206 1208259.289 6602039.807 3164603.758 2427588.341 3141112.122 0 1424421.666 5429993.109 6280891.961 1141199.451 4384088.376 0 0 321582.8834 1015830.662 0 2098239.292 1677253.364 455126.3072 1896717.694 4262577.801 5814988.401 6219901.681 384807.515 9906537.718 2369040.563 40967.77652 575902.8713 2322018.949 263541.2451 489257.2664 958853.8877 875928.7321 2239334.264 2128119.287 3625007.166 2939816.068 2141154.208 2057231.737 27972.83487 0 988106.6481 191028.0056 13454539.87 1927494.341 2028730.717 1598364.185 3035360.74 5277173.406 9054732.419 0 2693369.986 664048.0419 599338.8597 0 1343216.855 934113.9145 3031473.38 1875805.989 26374.57316 0 0 1471917.399 2334480.116 312970.1445 2402154.906 0 2091516.158 6656461.562 1472995.801 519068.2965 2579429.902 1446176.144 7719379.387 3587486.732 1011831.509 281405.1324 847842.6463 1031565.134 1044177.862 1280258.286 1959951.018 2013068.803 3098831.288 3041518.181 2615060.979 2385896.757 0 0 449337.6817 0 0 891737.5754 3152782.727 414033.8029 4026264.033 857661.9119 0 0 7254586.8 2716103.148 602649.5595 0 0 837856.8187 0 0 0 1539224.683 0 846769.6571 581437.2098 0 6622598.799 2826856.608 576317.3422 647028.603 4010319.734 601823.4633 6952611.041 2614797.399 3770278.366 5439655.439 3052557.654 1241193.614 1346585.485 2838913.755 2603518.133 3856067.971 10584498.82 C01249;C03147;C05645;C05652;C08735;C19239;C19686 78-Dihydro-78-dihydroxykynurenate;N-Malonylanthranilate;4-(2-Amino-3-hydroxyphenyl)-24-dioxobutanoate;4-(2-Amino-5-hydroxyphenyl)-24-dioxobutanoate;2-Chloro-4-hydroxy-6-amino-135-triazine;Ethyl methanesulfonate;3-(1-Carboxyvinyloxy)anthranilate;2-Amino-3-(1-carboxyethenyl)oxybenzoate M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+ACN+H;M+ACN+Na;M+H-2H2O Multiple NA;InChIKey=ZDSSCYCDBASEJQ-UHFFFAOYSA-N;InChIKey=YCJNYHCCOXVYAF-UHFFFAOYSA-N;NA;NA;NA;NA 188.0351 81.5 4;4;4;4;4;4;4 188.0442_45.4 0 0 0 0 684650.9578 691049.0781 277649.8813 210568.2297 0 0 0 0 0 0 0 0 0 0 0 0 0 473872.8354 745192.9199 372612.186 0 574177.7346 0 0 0 0 283711.2194 0 0 1373992.503 0 0 4060095.875 0 320114.482 0 378258.7626 0 378945.6585 658909.2893 525931.2307 480530.7107 0 0 0 0 0 921492.2814 853408.0402 900628.1408 0 0 1067070.651 0 0 0 0 0 4061856.323 467317.412 499204.1774 0 0 0 0 0 437423.4949 475318.641 699922.723 666779.2638 0 297407.5564 1009113.556 347565.7108 559136.617 0 0 609728.3885 723430.3363 0 0 0 0 1889600.416 605994.5082 0 514724.4851 574572.5882 916694.2491 1049146.753 850751.0418 0 0 0 0 0 592990.4542 655156.0844 0 1303894.685 0 414471.2359 0 335040.4314 0 0 0 0 0 0 0 0 316475.414 0 0 0 506228.6015 597176.9329 0 0 0 0 412036.2201 0 0 0 420362.4519 577797.6058 0 0 0 0 0 5337509.16 511209.7953 1588329.367 648579.8083 667025.9388 0 0 0 0 0 0 987517.8923 588220.4185 425257.3142 267209.3242 1694646.437 854230.8134 467119.8081 315208.1605 0 0 0 0 568830.2268 3626667.62 0 0 0 613519.2793 0 554766.3555 629613.6263 0 0 753603.7798 588616.9111 0 709122.2664 517576.5888 575822.2808 383713.0985 1760103.855 0 0 0 587587.734 0 717838.6502 684603.2261 627394.197 0 0 0 0 C18514;C19915 Chlorophacinone;Pyrazinoic acid;2-Pyrazinecarboxylic acid M+2H;M+ACN+Na Multiple NA;InChIKey=NIPZZXUFJPQHNH-UHFFFAOYSA-N 188.0442 45.4 4;4 188.0544_45.1 1814827.279 2508251.514 3530509.253 2064718.312 0 0 0 553951.9973 0 0 0 0 0 0 961181.697 0 0 1349146.629 0 0 0 676219.1591 0 1460240.868 0 0 0 0 0 0 363262.1741 0 0 1332460.333 0 0 6702749.769 776024.631 748634.2674 0 517044.1829 0 0 0 0 0 5074179.305 2777978.56 3126555.948 5650361.519 5595210.252 4286446.071 0 0 303436.2354 641601.4975 343966.8446 0 0 2498957.38 0 0 479032.4812 0 395069.5672 0 610645.3699 0 1236103.526 564614.5128 446259.6362 1149149.429 0 2518010.433 360653.8411 935010.9873 905561.5833 620022.6801 3306750.72 0 906288.1846 0 0 0 374317.1143 0 1211348.557 5248438.383 0 0 637800.2208 0 2789129.49 0 3962682.03 0 3544521.474 2287892.149 3112719.159 2805808.636 0 0 198216.0121 811295.9067 0 0 0 0 0 0 0 632315.1065 0 0 0 0 330467.1519 274431.2371 0 0 0 0 0 0 0 0 0 0 5091379.409 3814185.171 0 0 0 415138.618 937754.3484 0 0 0 0 0 0 0 4323373.551 2362165.84 3103756.119 2303721.115 2843428.139 3383720.298 0 1970139.553 352033.9274 0 462829.8807 0 0 0 0 0 1197868.901 864175.6551 0 0 0 0 0 322663.7344 0 0 470165.9689 0 4139268.174 0 474361.3353 0 5081099.693 0 0 0 0 0 0 0 0 0 0 0 0 3135849.429 4652720.324 2840995.405 4107251.734 C01215;C20258 2-(Acetamidomethylene)succinate;(2S4S)-4-Hydroxy-2345-tetrahydrodipicolinate;(2S4S)-4-Hydroxy-2345-tetrahydropyridine-26-dicarboxylate;HTPA M+H;M+H Multiple NA;NA 188.0544 45.1 3;3 188.0589_109 0 0 0 0 0 558000.1469 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2928071.498 0 0 611506.0892 883457.2346 0 0 0 0 0 0 0 1134786.58 0 0 1380213.166 0 0 0 0 0 0 1036959.257 1766429.082 1830878.334 0 0 0 0 0 0 0 0 0 0 540874.4558 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 938045.3076 0 0 1503266.344 0 0 0 0 0 0 755164.1291 0 0 0 0 0 700336.5192 0 0 1525584.57 1943519.618 0 326295.4735 0 0 0 0 0 665292.7688 592038.4348 0 0 743493.1136 0 0 0 0 0 0 0 1123492.604 0 687550.8261 0 0 0 0 392163.4005 478286.7459 0 0 0 0 466637.589 0 2868158.377 2312092.373 1605778.764 1570874.343 0 1169824.206 1199227.847 0 0 1411599.075 1347946.513 1252601.276 1520230.536 1204747.63 0 0 0 0 0 0 198056.4905 235399.1385 1149261.096 0 640376.4938 482483.8366 782158.2593 1050546.034 0 1648107.689 349588.3273 0 1726754.698 1857086.077 1709863.452 1017117.869 852095.4173 904316.5884 0 294998.0191 82675.90453 1911928.663 1376359.495 722991.476 417842.2409 1245403.302 1729491.441 2510476.668 1393943.842 0 1764032.095 1329073.489 1588159.603 962188.5974 380950.279 1137293.255 1760538.329 1515128.719 1172927.051 0 0 0 0 C10030;C10183;C19350 Chrysosplenetin;Chrysosplenetin B;Quercetagetin 3673-tetramethyl ether;Scullcapflavone II;Bis(2-chloro-1-methylethyl)ether;DCIP M+2H;M+2H;M+NH4 Multiple NA;NA;NA 188.0589 109 4;4;4 188.0667_26.5 0 0 0 0 0 0 0 0 2598301042 0 0 0 0 0 0 0 0 0 0 0 326040169.1 0 0 0 0 0 0 0 526663374.9 0 0 0 182184834.5 0 0 0 0 0 0 1022731934 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278415002.5 0 0 0 0 0 0 0 1230223436 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3100649.563 1230709511 80756592.63 0 0 0 0 86323838.54 0 0 0 0 0 0 1968634.364 1794171.969 0 0 6654138.289 0 0 0 0 0 0 0 222000863.9 0 0 0 199924144.2 0 0 0 1169218738 545966.7237 51531.27427 0 0 0 0 0 0 2711676858 1828886.099 433895.6298 2974006.51 301554.3871 0 9311537.622 0 0 0 0 0 0 0 0 1855835.897 1699182.368 0 0 44303885.87 43650084.18 0 0 40228912.91 0 41981958.67 0 40192631.67 40156459.07 0 40150510.61 0 177235614.1 0 40268383.32 40134614.9 40203527.38 0 137790996.8 48150103.22 0 0 0 86707925.58 40136242.29 0 2983196230 42115616.87 62812160.6 40496392.54 128744792.4 107953164.7 40240569.96 40199351.7 40295595.7 40219274.55 0 40167114.13 40251246.01 40215967.81 43298992.29 43206753.12 0 0 C01957;C09800;C11117;C11673;C15607;C16963;C20231 Secologanate;Swertiamarin;5-N-Methyloxaluric acid;Geniposidic acid;3-Oxo-3-ureidopropanoate;Malonuric acid;Gardoside;(Z)-3-Ureidoacrylate peracid;Ureidoperacrylic acid M+2H;M+2H;M+ACN+H;M+2H;M+ACN+H;M+2H;M+ACN+H Multiple NA;NA;NA;InChIKey=ZJDOESGVOWAULF-UHFFFAOYNA-N;NA;NA;NA 188.0667 26.5 4;4;4;4;4;4;4 188.0668_106.7 0 0 0 0 0 0 0 0 23375337.87 2483652.67 473057.0085 1036005.021 453029.8262 0 0 0 0 0 0 0 1854286.625 0 0 0 0 0 0 0 2746739.38 0 0 0 1234048.826 217744.0699 0 0 0 0 0 8757705.498 668038.985 978491.6842 335307.383 0 655366.8983 0 0 0 0 0 0 0 83612.17509 0 0 0 0 1553565.72 0 0 0 0 0 0 0 8012054.225 1295024.728 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4589893.229 1348933.884 0 0 0 0 859749.2722 453319.1206 1655555.639 470252.0448 0 0 0 0 157652.4059 0 0 327840.8792 0 0 0 0 0 0 324788.1129 1587195.293 0 1174089.603 0 1238145.562 0 0 0 9738575.784 1461783.216 983675.7169 250558.1674 0 0 0 0 0 25846440.13 2720884.642 1665718.154 2431598.153 498296.5039 1779801.276 636468.8992 2620197.258 0 0 0 0 364952.3109 734747.9858 1397346.202 0 509421.6514 0 0 523942.3245 0 0 0 244630.4009 0 0 0 481709.0066 960426.006 673881.6878 1794511.179 0 1413102.471 0 1378413.497 1426763.725 1285547.575 0 2588428.973 0 0 0 0 2609296.919 571533.1233 0 26808565.42 1538730.169 2911002.949 1756483.638 1850245.687 2340166.02 1042770.329 1965948.814 1417463.931 408903.6982 0 902012.465 1075490.628 1096238.818 0 189473.9349 0 0 C01957;C09800;C11117;C11673;C15607;C16963;C20231 Secologanate;Swertiamarin;5-N-Methyloxaluric acid;Geniposidic acid;3-Oxo-3-ureidopropanoate;Malonuric acid;Gardoside;(Z)-3-Ureidoacrylate peracid;Ureidoperacrylic acid M+2H;M+2H;M+ACN+H;M+2H;M+ACN+H;M+2H;M+ACN+H Multiple NA;NA;NA;InChIKey=ZJDOESGVOWAULF-UHFFFAOYNA-N;NA;NA;NA 188.0668 106.7 4;4;4;4;4;4;4 188.0707_44.9 905688981 1481908297 1222904769 1226475125 69040897.38 66368022.85 89550178.46 98907105.9 44324931.5 43251807.97 212471449.4 71548034.75 472426938.7 102141249.5 206643609.5 213475623.3 91108424.54 87478111.85 56519140.39 100228407.7 86901889.04 103827229 109092000.7 45240609.93 59416555.53 63347872.64 98998911.2 119686506.5 112188777.7 138831812.3 43003158.93 97930598.32 78283863.7 25810334.07 128946202.1 30914770.99 259867215.7 157559277.9 84712556.15 102424104.7 92758882.37 129051390.8 70830198.75 58506220.68 56153774.84 58559629.48 1169134230 1169499063 1520738714 1582064467 1410119191 1365884252 74665062.65 74133032.67 57783251 162300728.7 97592478.02 100802267.3 192933691.7 269878020.9 61069231.1 131950958 20918607.37 84354437.06 69620067.4 83571259.3 114971175.3 133649639.4 131846109.3 110500576 122838036.2 37149474.87 64816441.18 64430426.94 108075347.4 33333345.96 41349382.32 110825218.7 144654459.8 177887866.3 139359356.7 140062179.2 206507003.7 174621223 104275708.2 580583668.5 177045872.6 72999706.39 115755383.9 162982076.2 105544126.5 114498520.1 76158259.45 74861544.56 1153698341 1137426725 1327416405 1409263193 1311638372 1302277733 23387524.04 20896200.77 89233766.99 0 315226008.1 64751139.61 95690856.99 35053598.2 136542920.9 47448581.17 290170385.8 70475124.81 62049589.09 121490866.8 46668265.35 103499094 127636296.9 46810236.07 50801578.09 80144163.66 19628804.25 19530326.9 53511086.38 268679391.3 235283485.6 237471197.2 77745069.4 0 234537844.4 319403772.3 68859557.25 160298416.6 512240710.1 164795208.3 273699197.6 114118172.8 100800737.3 139546969.2 96786661.35 70184117.23 33134901.62 33425134.66 1192959643 1177373902 1432566838 1282137933 1145931592 1171111325 64183103.95 65286653.55 77628923.62 96621107.42 32978689.83 123983594.3 110777831.3 72861648.33 123800503.9 34963801.2 188095417 51518689.46 153423675.8 130643016.6 93409981.48 71341418.84 78634924.66 36233703.91 111096650.3 65073776.39 64022783.93 89371956.77 152418107.1 94409748.35 56350692.41 91718144.44 113761990.3 262563800.6 68350257.89 84470977.89 81836720.71 152565996.8 100808889.6 113164590.4 111200243.5 85851909.85 125421009.9 72963660.38 73261172.1 1111024586 1117988121 1316023638 1415207498 C06559 Deethylatrazine M+H Unique InChIKey=DFWFIQKMSFGDCQ-UHFFFAOYSA-N 188.0707 44.9 2 188.0918_10.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 634204.7467 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1157519.929 0 2395651.83 1220204.105 1220123.622 0 1244875.118 1189048.481 0 0 0 17115851.4 0 1129684.579 18790341.74 1232032.343 39702976.82 1274955.842 0 1251476.985 0 1177509.741 1202095.066 1241328.832 1255436.614 34059238.51 1176444.207 1201124.065 1174587.372 1207029.511 0 0 0 0 1172576.683 0 0 1161773.391 1176217.675 1184584.619 159068045.9 1179378.37 1176959.715 1200797.97 1190872.533 1189911.593 0 1916830.592 0 0 648194.9894 666187.7621 650573.3934 0 602989.6429 0 588189.6604 0 38245957.78 0 608425.7974 0 0 0 0 0 623810.4143 609865.6064 43872884.45 0 0 619558.0464 622350.0959 0 0 0 0 66649303.32 7340354.69 579208.5985 3107225.775 610210.5798 592988.1786 0 0 0 0 0 0 47843845.31 0 641106.3269 647713.1327 1555432.49 1632979.845 634452.0497 2600423.316 977069.5544 0 979490.7161 1011058.414 1010423.479 987344.9649 970674.3804 1012046.72 990844.9018 1007947.044 68316754.55 1018762.196 0 0 0 0 0 0 0 0 0 1034152.281 988555.5457 0 0 0 991968.3209 970740.9919 988013.6779 962001.4247 0 0 1044962.473 0 0 0 119392224.5 0 0 1019266.27 1044868.697 1011744.37 0 983575.7475 2968875.476 C03682;C05548;C11842;C12988 6-Acetamido-3-oxohexanoate;6-Acetamido-2-oxohexanoate;2-Oxo-6-acetamidocaproate;N-(3-(S)-Hydroxybutyryl)homoserine lactone;N2-Acetyl-L-aminoadipate semialdehyde M+H;M+H;M+H;M+H Multiple NA;InChIKey=NGCXIFFZXAZRAF-UHFFFAOYSA-N;NA;NA 188.0918 10.7 3;3;3;3 188.0994_49.2 0 0 0 0 0 0 0 1440217.553 0 0 0 0 0 0 0 0 0 1087030.895 0 1417000.579 0 0 0 483426.8551 0 0 4859583.601 0 0 0 477204.1902 1287366.345 1814858.492 3777708.992 1611442.694 6381345.352 1995051.942 0 609681.1376 0 2498520.333 0 0 2018984.338 0 0 0 0 0 0 0 0 0 0 607576.4375 0 0 0 0 0 0 3194968.414 4044686.018 2519318.994 278251.8704 4432629.141 2992049.39 5112915.328 0 1824234.323 776551.5677 2984815.516 0 0 2100231.041 1632143.511 0 277022.5494 0 0 0 0 0 0 3649369.121 579567.8649 4886962.052 540320.709 1469469.951 0 1320606.97 0 0 0 0 0 0 0 0 0 0 0 0 2266293.893 0 1968748.139 2923082.349 0 1637781.208 10183043.1 0 0 0 0 0 0 1130475.969 0 0 2892286.988 0 0 1699726.382 2659699.802 0 0 0 0 1694441.404 0 1228343.028 1139663.231 0 1951222.311 1980318.29 0 0 0 0 2104091.924 0 0 0 0 0 0 0 0 0 0 0 916339.8403 2999596.845 1618991.625 0 696277.2858 0 4992396.379 0 0 5302337.043 0 0 0 1318242.497 0 0 0 0 0 0 0 703004.7566 0 0 0 315604.7134 0 0 0 0 0 0 3394928.926 2215372.846 0 0 0 0 0 0 - - - - - 188.0994 49.2 4 188.1161_61.3 563231.2574 2427280.003 1874920.545 1829573.761 437783.9989 452615.5314 0 0 9646543.528 0 0 231454.7556 0 0 0 0 0 0 0 0 1439604.275 0 0 0 614007.7965 517823.977 0 0 0 0 0 0 359778.6035 0 0 627334.6723 0 0 0 0 0 0 0 0 454639.2558 636996.0805 1406863.45 1492306.717 2514505.008 14580774.08 10088717.86 12586709.12 0 0 5394805.235 0 569610.6008 0 0 0 0 0 3402720.579 0 0 0 0 0 0 0 0 0 0 0 0 0 1239052.637 0 0 0 0 0 0 0 0 2840799.003 0 0 0 0 0 0 634654.0437 0 6528492.002 0 12513055.33 9176916.707 8616860.286 7615546.936 0 0 0 0 0 0 0 0 0 6758711.605 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 957343.5337 0 2131865.587 0 183760.9448 0 0 0 0 0 0 0 6823895.925 6608754.637 8469893.759 9501792.389 8202295.785 7627147.717 0 0 0 0 0 0 609282.5371 823899.4146 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15906640.47 4557975.845 0 0 0 0 0 0 0 0 0 0 0 0 6818251.705 5198537.988 10088492.81 11197655.38 C06553;C17932 N-Isopropylammelide;Immepip M+NH4;M+Na Multiple NA;NA 188.1161 61.3 4;4 188.1282_24.3 15556361.08 23858616.81 8189486.84 9247751.151 1078637.33 838538.7842 1341812.219 6207463.905 16277141.51 0 417234.7699 0 3006498.342 0 0 6403507.79 0 3503620.313 0 0 531611.1542 0 21763512.96 0 662800.6421 1027714.519 14781799.03 2661391.719 0 0 2859483.094 381277.3528 2656455.216 614049.515 0 6499440.487 0 0 0 0 0 118086.4042 0 0 1427173.854 0 7958726.837 8242262.072 14589477.97 21240551.25 14564508.54 13260202.43 1146852.511 6341081.895 0 0 19284289.42 0 0 0 0 0 0 0 2690727.949 0 0 0 8153679.266 2047839.975 0 0 716571.5607 2576599.533 0 2333895.462 0 0 2465914.702 0 0 0 4110290.435 0 0 1945440.336 730860.6457 3630083.478 0 0 0 0 2092555.098 0 10933746.32 10791616.4 27023934.97 11895860.62 6592624.993 5781391.39 3006683.838 1919324.897 1124560.356 2603980.505 2046596.301 1120107.345 1093461.774 1105896.164 1776646.895 8053863.759 1170984.875 1125579.554 1193161.246 1122170.383 1169648.628 1119983.563 1120708.778 1115145.165 2512620.292 2823286.335 2286678.357 1781005.064 1109440.865 2386533.13 1110117.942 2833229.892 27173707.89 0 2343543.999 1783351.483 1337905.724 1113827.686 1329916.035 3165575.027 4921476.104 1101974.672 1088800.454 1601057.848 1091532.261 1432229.549 1847338.331 1980906.873 6391316.02 5684709.685 9751628.133 13730903.99 5941104.603 5938633.842 1850197.713 1714088.061 5119416.1 1000684.577 958439.8703 990082.8407 1562626.998 999379.8231 24517931.01 943160.6458 1000770.467 955032.1432 3668620.455 978385.3268 1138843.122 960102.6238 939617.1088 1312190.867 1142156.394 1831523.73 1587291.053 1104980.211 960119.0189 1477222.887 1065203.084 972200.471 920442.4651 1124627.13 1087673.137 924887.2414 923067.3889 934345.7274 1164530.523 19300722.11 1527386.167 3128047.414 1579996.716 1512385.903 1671182.903 6057039.022 5592148.062 8285048.49 10465123.43 C01092;C12029 8-Amino-7-oxononanoate;8-Amino-7-oxononanoic acid;7-Keto-8-aminopelargonic acid;KAPA;(E)-2-Butenyl-4-methyl-threonine;2-Butenyl-4-methylthreonine M+H;M+H Multiple InChIKey=GUAHPAJOXVYFON-UHFFFAOYSA-N;NA 188.1282 24.3 3;3 188.1758_10.9 272451.5966 155483.4185 145503.9161 138476.3141 345619.3656 530530.6982 328572.7442 446927.1319 752800.0008 734394.6175 935649.4414 570326.069 796570.4313 949880.6226 701115.0744 709958.9011 577446.5262 565498.7657 728941.2715 682272.4734 635093.069 545112.2765 330754.1604 349291.1373 441417.917 475479.0402 1311182.216 979246.8148 547731.105 403868.3967 380952.4301 337451.4159 730589.3056 564750.4734 786673.2722 538315.1578 435820.9083 370557.1232 265647.2753 487866.549 531015.8034 432161.9845 520301.8299 362434.3357 370142.6813 398545.8656 223028.8724 126228.5748 135404.5 233341.1848 130058.2343 119124.7951 224856.1832 208538.5256 622952.9284 457555.1317 349043.9487 469548.4635 741041.0142 671803.1127 399438.6639 423084.9536 881437.7882 557852.9359 480467.4762 183655.6194 677053.4356 612748.4753 449561.5308 314574.6723 255156.6689 325624.4246 274356.9098 158323.2393 469146.7773 705001.5098 700782.2266 501164.4603 575952.9352 829860.5557 890738.7854 473217.7386 576487.1644 616589.0645 622417.7976 585893.2041 1204287.117 812860.798 577745.4205 912401.8903 763419.5804 421710.8351 286632.9096 306226.7219 142830.5939 41487.99975 62325.64168 40223.47305 28322.0185 144203.5093 319029.6469 195082.552 585270.5065 547859.4457 474258.6184 608101.312 725094.4273 488620.1828 624651.7317 702641.3015 617298.0086 653088.6805 836909.696 725141.1506 658163.3465 341275.7627 262641.1523 248153.6947 334793.5583 596838.4088 325341.1817 187031.8734 270612.6609 597388.0561 360068.8992 686992.2515 540182.5533 312304.0921 635397.4343 1188848.816 1033101.994 640596.0468 790531.6614 645431.256 599711.8898 653417.0412 409660.4563 519240.7954 445669.1701 431779.381 397812.8633 300346.1803 90184.92266 0 8763.464004 108092.8937 153457.3206 69338.03059 271654.7135 184297.4948 658954.5019 607308.0924 321253.9261 417708.3945 621646.6415 487495.0779 454904.0899 420808.1595 273148.5135 472341.6613 860303.2974 1054742.432 910188.4937 674382.0171 339928.2837 721893.1781 654386.9353 236578.268 142032.0902 560151.254 638438.707 518541.0117 524958.9294 458965.057 689070.4319 826695.3963 723557.8255 382654.2334 667620.1763 461527.0243 539991.2673 438199.6764 601408.6593 455538.4535 608804.8637 605977.7115 454697.5874 165444.1189 243513.9273 30201.73219 223090.2415 - - - - - 188.1758 10.9 4 188.1758_69 5689802.15 7580214.846 5404005.534 5481808.152 31289250.28 32888751.4 12440250.64 37369918.81 44413687.32 41470469.66 61154570.53 22907668.12 57404829.82 44250582.47 30907758.64 48290385.17 26664434.37 22097217.34 40524695.55 30963693.55 37498058.34 29786142.78 13388993.67 23125200.72 31255663.7 26509032.31 113413366.5 19760015.97 35745050.68 16125127.11 27277266.72 12526817.28 54755469.36 19603674.75 62203730.55 14517014.4 20428141.67 9991090.606 15465583.14 26123486.72 21187386.3 25096937.18 27490315.72 16440857.83 23270190.58 23663344.28 3967563.624 7601466.975 6388547.691 8903605.774 8896468.218 7778176.48 16137460.77 13771062.96 34610367.66 14683939.78 22285355.68 22571275.27 32123704.34 18794168.68 17716277.08 21841839.74 45621467.69 23701664.37 11488880.04 16620279.62 37836383.74 30016921.28 29458259.97 17113278.67 13190612.63 24043173.05 8932693.476 13899000.31 45075839.45 48431478.91 36032982.04 15187328.69 31722148.45 39418950.84 53660264.1 16882963.66 29417292.92 32853357.49 38319709.43 28984742.5 105991400.5 22160177.71 39677539.57 86229170.67 20841617.45 24512358.49 24553094.4 19018491.1 9195292.385 7235967.637 7771348.438 5191360.452 4367269.672 5049298.148 7990632.832 10402481.76 54476123.73 18921012.64 24454320.33 24009230.71 29781172.81 16394252.8 31981418.02 30338122.63 19236581.05 32876690.74 52774780.41 27060588.43 23664661.79 13156188.43 15042418.31 16678890.98 29124499.94 33554057.41 9964774.069 8114423.298 26759203.34 37661399.06 24546305.28 51533987.55 14765973.37 21458754.09 81319386.15 90478301.1 40084702.22 36877223.43 48503614.13 43100710.61 54458632.49 31278210.32 13059139.45 31023108.82 19916255.8 32983655.38 19463100.48 20636921.48 4631780.506 4361239.062 3660601.771 6856960.569 7140304.866 6885805.568 9337464.552 9243798.03 48208974.55 15962562.15 18235483.41 15948153.66 34009314.12 19201013.7 19168688.16 17034850.22 13496131.85 33256263.93 55564330.61 51355189.67 45526087.08 25946963.22 17132083.64 58128487.06 21887638.5 10751359.56 10725283.09 54126336.5 29948365.02 36103269.68 19083830.95 31096503.29 45196089.42 89873971.64 29398765.96 18306351.02 41604568.6 23921105.22 31970049.77 35097158.24 34601336.87 19946384.34 65652244.1 16893919.06 20281350.97 7612897.076 7514773.634 5802747.115 13265014.34 C00612;C01029 N1-Acetylspermidine;N8-Acetylspermidine M+H;M+H Multiple InChIKey=MQTAVJHICJWXBR-UHFFFAOYSA-N;InChIKey=FONIWJIDLJEJTL-UHFFFAOYSA-N 188.1758 69 2;2 188.5684_104 0 0 0 0 2147040.485 1797505.037 1752968.739 0 3176884.048 1699809.208 1641997.991 1732177.152 1993302.277 1439568.502 1514640.181 1963086.12 4914684.983 1300945.221 0 0 1599008.086 3517323.383 1400336.633 1533894.606 4121613.162 3874542.853 1612777.029 1280797.146 2168180.777 0 3235222.939 3757713.202 2470294.697 1442912.618 2681826.256 3502988.65 2439415.077 1447634.879 1361659.833 0 1636039.925 3693074.39 6249664.975 3028200.428 7873301.426 7426523.376 0 0 0 0 1782427.132 0 0 0 1799829.381 0 1805758.397 3785851.276 0 1351016.755 0 0 0 0 2001871.406 0 1277160.276 1063858.056 2667040.909 1532219.922 1371039.519 0 1298342.652 1627878.439 2173196.992 2846785.545 1318166.137 1279349.494 2875709.899 1234369.446 1022540.466 2494438.99 3349399.623 4157285.884 2227578.249 8756751.997 2039495.223 4496854.879 1834932.797 6029943.824 2551129.033 2160144.237 7670236.165 8558655.69 1673003.202 1526849.836 0 0 609034.7224 0 328312.0537 0 3606823.462 227861.6037 3701982.907 237887.8401 294051.4596 1120158.54 1916318.018 2269702.02 2780179.487 0 9924980.387 3504732.54 119685.0753 1238272.458 559503.9958 1669207.514 3779144.972 1959075.22 0 0 2367392.835 1050005.887 5787846.73 8460896.322 1662864.89 5126646.134 9737323.105 6603066.639 9904524.378 3319790.21 6727482.653 1130248.684 11093877.69 1652019.63 2108092.065 3398371.753 5930019.389 6988117.691 8883501.207 8917712.442 0 178838.675 0 0 0 0 0 0 4427731.941 0 0 0 3948541.125 5704358.035 2632063.248 4745388.345 1285398.853 3192992.308 8045713.095 9011372.518 7242423.226 5500887.53 3914303.725 6189682.753 2185486.171 0 0 7743259.849 7356546.173 4200026.408 0 5701709.944 8700971.776 8210977.394 7765711.149 3025949.438 8344554.41 6478030.107 7710916.828 5447155.024 3400708.353 2987317.603 5916451.97 5877451.874 5351318.837 0 0 0 0 - - - - - 188.5684 104 4 188.8252_51.3 18832724.12 66758302.5 46114824.79 45716880.21 14118469.07 13847322.64 9920942.999 15474877.96 13051806.33 18251642.63 18831519.46 14826373.33 13840333.33 13003865.04 12586334.7 18242955.92 14532400.31 11309254.04 16197484.67 10021084.38 14222598.11 18723356.48 8423324.391 13438459.52 12901496.72 13114960.12 10807999.48 13978742.45 15389856 14297712.19 12952964.32 14582729.54 11758126.4 13518830.87 16472847.14 11003938.47 6946163.915 15649815.48 12703555.64 14900953.82 15616533.88 16269986.49 18189704.87 16561177.05 12740763.21 13094643.51 43368039.19 40551253.9 57195009.43 71831953.42 46782376.5 45983154.95 9484883.351 9381787.156 14605656.58 13195016.93 16070081.45 15512940.85 15038400.09 12348866.39 13089992 14470094.9 20896697.18 15440018.17 14936394.11 11476992.19 12373916.74 15138252.23 15654623.88 14405029.33 12807231.27 15408413.92 8391065.193 8390507.636 14091417.91 17263839.57 15953973.35 10096043.71 11562888.92 13817660.19 13600391.37 15705478.65 10259449.58 16975722.66 13480349.08 17254010.82 14856306.47 15044302.72 13872348.21 15567406.11 13276345.19 14574544.44 13664136.23 13526311.01 37381569.56 41461780.22 48840981.65 60916400.72 45355804.4 48783973.76 7181455.372 6513331.318 14857217.88 11299305.61 13698159.46 12997426.5 12610881.43 15424097.98 11369277.38 10150626.99 18763925.34 10424810.41 19027540.37 14742312.46 12856283.78 15056439.44 13236041.93 17264677.1 16291845.95 15320192.38 6156828.196 6177677.764 10470024.22 12042375.42 19987175.66 17872996.61 13602615.61 16268648.28 17675628.07 18998039.07 17278114.99 14038335.15 17151522.13 10028553.51 14794402.78 14796614.53 14987437.8 14401706.13 18307414.39 15391866.67 12198424.39 12586386.73 30646949.62 34459236.59 64212932.12 59832149.02 40423763.06 46068193.76 7016861.181 7002397.555 15619329.64 7323888.966 12364669.31 10705239.25 14397663.5 14917085.65 14937360.47 13825968.45 12006635.08 14014956.79 18113501.03 21475326.05 14073199.06 13719978.52 14150258.3 13649940.02 12892012.66 7061228.549 6889247.451 17478998.71 17760944.09 13337319.18 7592157.719 15651378.91 19340640.64 11528104.51 18019951.07 11345658.97 8610609.518 14201391.2 15203715.59 13694310.45 16192590.67 16511043.72 19032413.64 12993913.24 12331376.88 41651520.82 40314910.14 57294635.65 18491187.36 - - - - - 188.8252 51.3 4 188.9279_17.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100874.4586 0 0 0 0 0 0 0 228176.8469 170364.1101 178830.5677 669568.1469 194026.7318 0 140995.0983 174791.7636 143676.7422 144355.3223 133763.8089 122603.726 0 0 142366.4182 123053.5713 146593.6564 0 129956.4627 158915.9302 89501.43442 0 0 0 1446075.628 83433.42525 0 0 0 125420.4325 0 143812.8939 96265.4511 106824.8327 0 0 0 156990.2173 170613.3927 138982.0011 0 0 0 0 191465.113 0 0 0 0 0 0 0 0 0 0 0 0 160820.922 199315.9607 0 125819.6479 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122720.13 112552.8133 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 121658.8661 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 109632.7047 0 0 0 - - - - - 188.9279 17.6 4 188.9785_105.9 338868.3327 0 0 0 1063072.392 933341.585 768323.2707 1424190.179 0 1365479.019 804437.8052 637569.7499 0 417653.3924 744114.7016 748447.071 1696608.029 704206.2477 643926.8022 628081.3904 1094768.479 776692.9303 720057.5425 630373.2856 867171.3929 683915.4508 782932.3224 392622.7506 695660.4076 654447.1649 1356527.871 582066.3764 602958.1687 835039.3438 1057455.05 1196023.525 0 1239287.305 559916.8593 0 599887.8589 670019.4814 1108471.858 513288.1549 760933.5961 1124264.942 0 0 0 214600.4473 0 0 308872.9063 609646.782 904865.6349 1005582.875 822976.6271 682427.3901 748905.2957 849357.6404 691466.341 1286861.244 1073350.797 1542553.463 1076743.01 1011488.323 1044562.931 1155453.453 1411870.908 780552.4036 583774.7067 1428602.244 803005.0517 935761.1756 559623.1246 730923.1732 817412.2383 586035.5931 745467.8437 612404.9433 1263834.45 1766501.38 442980.5433 690588.7764 862163.4394 1970954.498 969508.713 718320.5959 641696.4457 588844.2947 755554.8888 692273.9266 343114.5377 691846.2774 269095.1604 143220.8325 496810.6328 317209.4146 752340.3905 397736.8046 558305.9628 699618.5272 1238119.374 806212.8374 757229.6332 683731.0254 1414640.243 714690.8785 508442.2927 518731.1236 848651.7739 659490.1679 691925.8899 1033608.288 616008.3996 760939.3246 565115.7356 684454.6607 564447.4524 692391.4003 272438.3135 744310.844 705135.6462 613391.1722 882082.356 818944.1678 655257.9535 691159.2647 3350911.718 572733.6477 1095748.111 693413.1983 734511.3248 631360.6475 1303141.376 667735.7718 749537.1804 569316.2149 725125.1006 774005.7191 713644.3566 1101239.03 0 442759.9418 250278.3224 411899.3048 418432.3585 321058.5572 576220.3645 977892.2196 933260.8166 724371.4468 425611.1157 1082299.202 625267.3572 1399825.251 636356.652 0 1076831.652 868276.5212 577962.9636 623818.8333 0 538663.6922 0 622883.6713 946370.6276 642291.3991 845317.4246 0 0 804025.3363 640354.9043 821060.1501 1976654.473 500062.1374 1318768.542 574267.5579 1081264.015 570186.3614 1118807.299 0 415037.6451 634370.2984 604988.7916 549705.898 568788.9274 376722.6251 643780.7026 631345.8333 430988.4896 - - - - - 188.9785 105.9 4 188.9785_14.4 433112.1938 0 0 0 409555.7002 339668.1532 347084.2532 324868.5726 0 335767.4934 283154.7188 355443.8308 0 325898.4139 355240.3478 331945.1201 186891.2741 323546.71 272131.6889 353108.5918 302888.6838 329490.5874 285811.9578 297552.4593 246171.9216 343469.4015 359501.3744 206051.6035 0 365632.4251 283209.8611 314613.9628 155781.9896 250397.8436 334373.5574 352799.9501 406361.0175 193841.6932 348165.6643 388699.4722 354323.8978 135728.1991 167476.0473 355044.3207 191354.2304 230515.2273 278211.9465 304477.0936 312764.7531 0 303842.2916 0 257715.2803 357614.5045 328410.4632 359012.371 344001.8857 343786.5643 392588.298 346182.8761 325499.3179 337239.0712 373606.4248 283480.2082 394157.5603 233278.0242 340061.5041 245215.8731 320628.7479 257661.0193 288824.4854 320801.005 271234.4497 384936.6367 315824.9275 319027.6179 301831.6204 330741.102 318954.8393 321421.5612 0 253879.7603 293445.2826 320419.8861 345364.8701 0 287726.9922 349461.1444 306945.9343 346049.5922 305891.5054 287883.5308 314589.4133 284205.8414 306114.363 307978.6157 269470.1061 340324.0952 355865.2401 321674.5059 319481.1067 342587.847 148490.4892 330750.1416 385046.6248 246802.7434 300980.0737 348460.5164 287062.2721 174917.6554 338251.3884 381241.1203 311144.5578 264639.8144 435008.1888 369134.1662 300369.5303 180054.9326 243640.2644 336933.4707 375431.8759 206911.7575 302848.0345 412388.0666 239817.2102 262695.6511 255141.6014 141928.4569 206716.2482 0 420054.4956 325002.475 348178.0285 347354.888 0 261347.7143 355878.1714 273981.6199 193137.4321 263317.5863 161045.5753 313222.9606 0 314272.5533 328029.9448 313965.0533 332851.4734 292351.8715 160916.9919 325431.2029 335306.6891 298012.5863 236962.1284 274020.1588 332528.1295 0 148227.1585 0 214903.7994 382251.978 341488.5212 0 343039.316 370130.1938 0 309375.7682 261972.6181 403012.3797 205034.9056 0 0 201211.1292 380826.5967 0 250872.1924 321937.5197 271541.0847 329386.9853 223680.5444 0 0 360600.3402 316733.5673 352908.2098 152247.6096 362223.6519 270842.5992 310689.8627 339632.2764 300671.854 327544.5532 - - - - - 188.9785 14.4 4 188.9785_288 1158060.794 0 0 0 898467.7797 773307.4933 850991.1419 1142459.76 0 560267.4626 880488.7129 849925.8984 0 625760.2921 1068391.734 710017.2329 673170.8094 1189579.51 1292999.724 1146611.527 702595.7564 1082505.465 775192.7385 851231.2349 772822.7004 518675.5432 1024807.936 657507.5837 892882.2291 836530.5493 1501270.547 891905.5978 796031.5139 602510.5598 753571.0864 0 0 1017422.772 1373686.974 0 597575.6451 1062168.419 988230.6013 1016621.739 756424.8334 588379.2145 0 282531.0284 90201.05505 0 72151.66334 319511.3378 972755.4835 615209.4819 618454.8338 605764.81 715542.5019 452184.6384 785792.1568 874849.1493 490302.1688 959925.8747 1003766.391 1842825.602 745778.3637 1100781.824 1011607.231 1456876.49 707313.6156 1553146.19 905080.1256 1150834.223 889763.1115 674687.3602 657044.5106 786294.6629 1147017.969 632679.2461 514175.0472 925660.891 1415444.165 1481996.91 1303330.517 772516.5737 1341211.451 0 834110.9099 774139.2497 723380.2012 704520.5192 986889.8634 962226.5849 1052620.453 887875.573 337649.1908 345692.778 155645.1456 155937.8721 0 43991.70591 776726.9334 883131.0735 1391195.805 773374.5989 0 1253230.014 1388444.972 1475579.472 1049522.495 619614.1748 622467.5004 1166649.928 1287475.586 1375359.396 704758.835 653497.7487 760068.6381 922359.6544 1541677.533 836321.9469 745791.2119 788222.0175 732688.8199 738597.2697 743838.7222 693150.6376 916292.952 1140826.437 934930.8205 0 840019.6403 762353.2104 886561.2953 711006.4481 0 762166.9893 901597.0593 965804.4093 604032.3156 984247.2059 898172.148 1180281.953 0 422239.7682 215812.5714 193428.2908 170348.6665 0 902156.4702 884586.1489 1395336.729 815835.6615 897826.6411 1522551.057 1272263.977 0 929241.0214 0 1064015.005 937802.2183 0 0 0 786429.7307 0 912104.3849 926798.6807 889651.2399 1083745.7 0 0 670860.6947 1227864.237 0 805995.7036 0 1227739.56 888866.4377 940888.5839 0 0 0 1181712.832 779444.95 1037164.738 1053690.79 808074.7482 392404.7484 191027.4402 375473.7044 614285.994 - - - - - 188.9785 288 4 189.053_111.3 0 0 0 0 2448441.226 2852277.647 0 0 0 1680246.38 0 1263460.377 0 0 0 2167307.484 0 0 0 0 970890.419 1679194.612 0 0 3615905.316 4300519.377 0 0 0 394183.7235 0 0 1613906.81 0 1378492.587 0 0 1512061.05 444646.2045 0 0 2814445.724 2695291.531 1535522.449 5012947.02 4870943.07 0 0 0 0 0 0 799184.4844 501264.3137 3051922.156 1325461.358 2114843.142 0 0 0 0 0 0 1033606.68 1143221.721 0 1633655.325 0 1215917.019 1681389.258 0 0 525753.6631 731694.2976 1076154.755 2102409.429 945564.9178 0 1039754.826 0 3164461.898 0 1428368.607 4772234.144 1094159.042 0 0 0 2050557.479 4892055.93 1136024.653 1953282.213 4998231.767 5082249.12 1127248.891 1002941.634 956302.7625 0 0 0 69976.667 0 1166120.665 0 0 762736.7133 1658156.345 1633419.378 1538937.265 1021487.38 1202614.018 534850.3949 4666140.66 2423067.533 792945.022 1313930.809 836169.9045 1423243.709 1519999.329 1276494.358 85577.21233 0 2390071.662 1643883.778 2483606.923 3937841.843 1045751.583 1979236.987 5588139.293 3718119.92 4640107.071 1959406.077 3363324.877 1202847.86 4945949.303 942230.2064 1321003.939 1817793.314 2807644.272 3791883.008 4267008.712 3205015.886 0 278464.2097 643196.127 326863.9476 389429.1375 0 339033.5202 262011.1524 1972510.509 412888.4543 353496.4113 0 2033053.497 2657822.71 1580970.055 2289322.953 1424746.005 1953136.109 3827568.661 4980957.805 3898567.01 2445358.729 1449399.244 2892208.646 1030415.965 271233.508 231772.899 3210051.798 3213539.169 1534697.01 705662.4736 2197434.396 5652742.517 5362357.382 3092672.113 1761985.11 3448262.183 2524426.412 3232265.125 2265384.769 1431941.743 1020385.455 1776817.02 1975056.766 1843735.906 0 161150.7105 385094.7888 0 C03203;C10387;C10398;C16212 1-Hydroxy-2-naphthoate;1-Hydroxy-2-naphthoic acid;1-Naphthol-2-carboxylic acid;Plumbagin;Ramentaceone;7-Methyljuglone;3-Hydroxy-2-naphthoate M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA 189.053 111.3 3;3;3;3 189.0622_117.4 0 0 0 0 1775592.052 587235.9 0 0 1679964.054 1737602.2 0 1788398.041 0 0 0 0 0 0 0 0 2002441.437 2589996.422 1464424.176 0 2248025.285 1580277.374 2310291.801 1632781.987 0 0 0 0 2317887.356 1719002.534 1804571.631 2682260.796 0 1035028.293 1018613.245 0 520009.8365 0 0 1083550.83 1002987.835 2287521.343 261561.6606 414949.3436 531144.1785 360460.4704 0 0 1063851.042 844960.4747 0 0 0 0 0 0 0 0 860424.7845 0 1078595.566 0 1003221.799 809032.6696 3634664.766 1346001.251 0 0 601208.8346 600553.1412 862444.7585 2693095.233 740512.9472 0 0 1437863.61 0 0 0 2474583.5 0 0 0 0 923897.669 0 1170179.161 0 1465378.907 1216757.934 0 0 0 0 0 314626.1991 306170.7331 321160.8209 1762503.808 781423.6671 2023721.768 446771.0863 1264616.258 0 0 2056567.404 1439622.379 792620.3685 1947710.315 0 0 0 884001.824 637793.1543 0 0 308893.9477 202838.6553 0 1276493.172 2517933.805 3070707.068 1301962.377 0 3192866.195 2910500.043 1918927.786 1506919.575 3081811.45 1419549.529 2591446.418 1106631.556 1108037.477 1267876.404 1654018.065 1275445.6 1264467.512 751727.0981 0 0 0 0 0 0 395318.0035 356803.0527 1736010.699 496079.9131 1074342.213 525132.8383 2148229.496 1890224.771 0 0 0 2084817.358 0 0 0 1201433.419 0 1493521.31 2074306.234 477743.4863 433891.4697 0 0 0 0 0 0 2620714.846 1870746.532 0 2159659.769 0 0 0 0 2013832.407 0 0 989693.7127 456946.1804 471530.2085 0 0 - - - - - 189.0622 117.4 4 189.0702_110.4 0 0 0 0 23749895.46 26162099.12 0 6506596.246 8796684.573 15051632.82 12594798.27 8549913.488 0 11002509.75 0 18747602.85 9834495.32 0 6880361.355 0 12304325.32 37627937.61 7368070.789 0 42330269.43 42994313.8 0 9886944.167 14374498.06 9991527.805 9774939.707 9304802.225 20778679.07 10764133.02 15657331.18 19986232.29 18567669.61 16351361.45 6698874.78 11402745.1 8554039.04 33868070.26 43747442.8 22747448.16 72542334.7 73639622.22 4852622.798 5012757.711 4914588.727 0 0 8074988.966 9381337.611 7570822.4 0 0 0 10143365.09 0 0 0 0 11647391.17 9576346.313 11941920.01 9543860.1 11549862.3 13715628.05 11813666.12 11463016.87 0 15462683.8 11232232.64 10926333.82 12197915.59 23513273.46 13361277.79 0 12045269.49 13451833.31 0 13449177.89 23854903.61 38216551.47 15959489.54 38660023.58 17727943.65 12988556.34 14816692.62 60280414.32 14027227.61 22854415.65 78978647.8 80217991.59 13060549.34 12908467.51 8080234.42 0 0 0 0 0 25879949.25 0 14834723.18 2179385.955 3391448.296 7056008.585 14480891.97 8388277.479 19310332.74 1280993.69 66538290.26 23361981.45 1297243.832 7050176.266 2344532.259 11692349.11 21546781.65 10755435.17 0 0 17884468.53 8581319.321 41194983.52 57775900.54 11633317.59 36236423.81 64579235.91 47885780.62 69872249.02 22755485.38 47049634.99 9815845.63 71578638.5 12996746.1 13642410.71 24957044.37 41081706.21 46697148.16 59179844.68 58705050.32 0 0 0 0 0 0 0 0 31385108.35 0 0 0 27763153.63 39416743.13 19258431.45 33871553.41 7609414.507 21407462.68 53178597.4 60024094.17 49483440.09 38474658.39 26758333.34 41334594.79 15866020.53 0 0 51805194.54 48003744.28 28814776.77 0 38621258.31 60391012.11 57600872.59 52317156.46 18857341.73 54297202.66 44400775.66 53735518.04 35809519.16 23354419.76 18753660.42 40724568.52 38737829.4 36259319.77 0 0 0 0 C03173;C14412 S-Methylthioglycolate;(Methylthio)acetic acid;4-Toluenesulfonamide M+2ACN+H;M+NH4 Multiple InChIKey=HZYCAKGEXXKCDM-UHFFFAOYSA-N;NA 189.0702 110.4 4;4 189.0728_44.3 104361305 170023721.6 141403167.4 144207491.1 6655154.932 6379176.814 8992504.832 9696295.768 210206648.2 3873970.622 22093944.98 7110146.327 53434551.01 10236058.92 21059537.2 22409931.73 8731125.755 8459305.442 4861380.544 10111029.02 36449166.23 11007369.34 11316109.87 3645979.492 5616579.152 5690350.995 10804655.82 12412807.44 55278599.55 13119958.17 3358469.864 9590072.168 25500446.81 1481602.246 12709639.45 1764311.635 28242999.07 16444966.27 8483011.643 92014047.7 9407202.794 13254658.89 6779990.241 5641964.38 5096685.236 5263963.461 136295446.8 135090815 179190842.3 204468318 186108042.5 184127726.3 10365420.52 10029541.6 8081878.737 20807581.55 13102232.2 19973065.62 24737993.13 34539326.09 8075900.628 16730332.25 3530201.231 11075393.15 9432851.761 44222178.7 14950706.5 17413905.65 18314443.6 15097094 16514599.6 5537850.689 9150118.21 9022945.579 14995917.13 5245728.031 6015173.302 15089670.57 18143610.11 23321332.93 17919277.56 17645259.29 26900856.98 22600921.81 13571204.92 105225402.6 25030812.24 9262989.233 14728813.61 21348202.96 13907564.98 16542374.01 10429503.63 10309152.61 152008765.2 150394205.6 173699345.4 167495462.6 155600848.4 154393223 2607876.645 2451246.816 9564635.209 0 35052754 7117138.918 10463587.99 3001647.047 15089836.41 4289936.001 48714717.73 7017086 6323231.765 13555783.19 17831245.57 11284171.15 13899952.59 4691765.224 94182363.41 8704593.532 1929420.667 2101264.863 5254941.148 30001432.97 26908757.6 25447859.95 8878920.673 201017326.2 25052539.25 36716460.94 7340636.704 17823712.45 58796092.38 18410784.32 31068964.61 12150611.1 10795435.04 15206157.23 9381806.122 7339771.739 3755438.023 3380357.175 138512246.3 140675786.2 168251971.1 161584756.4 146269741.7 148107770.9 8270614.733 8661193.514 10311899.92 12006107.99 4753969.645 15144622.76 13900873.82 8766612.585 15174489.09 7020703.857 23478420.17 13383947.12 19012934.14 16146632.23 11557839.87 7852823.224 7390778.7 8417327.983 13845162.66 8378943.028 8224884.762 11097067.23 21304019.95 12365346.9 6893231.18 99321514.71 14623964.67 32060985.46 8445069.385 14214062.75 12228096.01 20189216.1 12478500.29 15714483.95 13234668.52 13648371.51 15869909.72 9259014.995 9456152.664 144609574.9 143758338.8 170056888.9 181557313.6 C06559 Deethylatrazine M_[+2] Unique InChIKey=DFWFIQKMSFGDCQ-UHFFFAOYSA-N 189.0728 44.3 2 189.0784_29.1 0 0 0 0 0 0 24261342.67 41199422.18 65834667.39 12784377.39 5216286.71 0 16228961.59 7220116.171 24021497.3 3621331.303 14612849.23 17485035.23 12979634.38 33659236.13 0 7332220.573 8314491.456 42748563.64 0 0 6610293.943 0 13416135.51 19177876.19 36807659.84 33270437.4 22032460.04 73692395.4 18243815.3 24211120.61 63537663.36 20541617.2 8640333.452 23484548.95 7800719.705 23719125.65 20324761.8 54482305.98 0 0 0 0 0 0 0 0 0 0 12115886.29 0 0 11382026.03 325070.6553 39560196.8 0 26290571.95 5463685.974 0 14706451.02 3113889.672 30064858.53 9065311.346 0 28780753.92 19582930.35 20359316.51 0 0 20813030.78 40727350.7 14512419.21 43168628.04 9171194.613 43693324.12 53158652.44 92487502.8 9136153.821 22125648.25 41032388.11 0 31381476.75 31768330.31 17614042.48 35295620.48 20649617.95 12484438.24 0 0 0 0 0 0 0 0 0 0 31627377.19 44489861.61 45078857.25 10829865.34 27806389.14 10266422.35 16069081.06 56507139.47 0 32798487.1 19129406.68 16941627.33 5032636.906 17121753.41 24248778.69 5178649.835 13975690.87 21463359.67 0 0 54241651.54 71847377.89 0 8804206.751 5727674.33 27282702.69 68648232.53 0 10538718.82 17110712.11 16002031.87 17466479.43 63576819.67 28514377.29 8760446.378 27959779.74 5861415.334 23773283.67 0 0 0 0 0 0 0 0 0 0 36098300.11 42646639.28 64978493.75 38101169.42 13170725.87 45736628.4 11015748.62 27967219.73 33923992.67 22579102.25 12011284.14 28510119.39 0 42252379.78 14947281.44 902134.0737 4297000.852 0 0 40815553.09 0 0 14526233.61 0 0 13853202.65 2208290.084 0 0 0 0 0 5119295.339 12441897.77 20897133.2 0 0 0 0 0 0 - - - - - 189.0784 29.1 4 189.087_41.3 0 0 0 0 2657935.796 4383225.38 0 0 0 487758.2352 1364288.836 18820989.15 52113879.09 686841.5926 2588385.507 2068122.51 4398332.286 0 0 0 358947.8022 0 8618407.682 5038291.942 1934929.651 1848275.913 4978852.621 1004458.71 2310483.698 2917403.666 5049508.688 0 4701401.045 1870579.535 0 4847002.647 15709057.62 5829522.736 379044.4489 2452429.821 1724582.935 8039142.394 0 0 1634930.341 1109688.111 0 0 0 53217818.18 1995746.955 2600996.038 2211742.335 2345659.699 2045010.684 2035612.906 2266955.459 5176589.859 0 7073412.334 2474448.349 3604274.483 2931403.77 2217792.576 2270074.475 2373361.624 2592397.791 3981417.912 4007275.706 4766750.808 9414627.026 2936189.408 1734718.333 1726686.984 3399572.807 2629986.359 2294227.266 2814720.694 3077550.269 2814666.745 17018859.93 0 3560029.612 5705374.88 0 15125258.79 7937015.533 0 2080534.333 2828300.201 2334528.72 2314619.341 2313282.872 3096108.296 0 2133811.387 1956881.642 0 1539356.617 0 0 0 2169781.373 45691333.05 19936767.96 1117054.235 3153242.288 0 0 9418715.412 634503.5754 0 4256911.261 0 3027254.176 1135322.124 1060519.582 1069351.382 2031781.708 1818917.817 0 0 2705172.712 7920508.354 10287190.98 1799961.3 1553993.855 0 7382040.16 13805228.78 6482385.265 2923003.023 16266795.8 652384.9807 12335684.82 0 2255248.234 512976.3983 0 1084470.905 1906688.294 1868025.766 0 0 0 0 0 0 0 0 3688671.983 0 40633290.07 3787113.535 3277246.521 2173400.121 0 0 4998215.154 8589117.942 1635205.544 0 0 0 0 7791599.161 0 0 0 0 2888161.993 0 988517.8012 5710720.727 5983288.057 9628466.193 3575110.214 2688714.595 7258559.132 1912175.673 10540670.33 9485401.705 4609611.913 0 7695675.599 3248393.12 1413496.841 0 0 456353.7014 0 C00258;C03972;C05239;C12108;C13779;C14147;C17356 D-Glycerate;Glycerate;(R)-Glycerate;Glyceric acid;2345-Tetrahydrodipicolinate;delta1-Piperidine-26-dicarboxylate;L-2345-Tetrahydrodipicolinate;(S)-2345-Tetrahydropyridine-26-dicarboxylate;5-Aminoimidazole;Aminoimidazole;4-Aminoimidazole;5-Amino-5-deoxy-3-dehydroshikimate;AminoDHS;5-Deoxy-5-amino-3-dehydroshikimic acid;XE991;Cyromazine;Cyclopropylmelamine;2-Cyclopropylamino-46-diamino-s-triazine;2-Formyloxymethylclavam M+2ACN+H;M+NH4;2M+Na;M+NH4;M+2H;M+Na;M+NH4 Multiple InChIKey=RBNPOMFGQQGHHO-UWTATZPHSA-N;InChIKey=CXMBCXQHOXUCEO-UHFFFAOYSA-N;InChIKey=QRZMXADUXZADTF-UHFFFAOYSA-N;NA;NA;InChIKey=LVQDKIWDGQRHTE-UHFFFAOYSA-N;NA 189.087 41.3 4;4;4;4;4;4;4 189.091_33.9 0 0 0 0 0 0 0 0 0 1344602.877 0 3155888.534 0 1272437.628 0 1932601.66 0 0 0 0 0 0 0 0 0 0 0 0 0 9656166.816 5652384.25 413868.6446 2435286.6 0 0 0 0 4068229.038 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2641316.423 0 0 0 1895314.335 0 0 0 0 0 0 0 0 0 0 0 1853117.533 0 0 0 4260148.36 1599211.713 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1757879.656 1148064.002 0 0 0 0 0 0 0 0 5252958.936 0 0 0 0 0 2483779.847 0 0 0 1165607.537 1192387.637 0 0 0 0 2130303.941 0 0 0 4726008.387 0 0 0 0 1825888.599 0 0 0 0 0 0 0 0 0 815780.7525 2890389.214 0 80061.3122 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3753969.034 0 0 0 0 6032970.522 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C06589;C16924 cis-23-Dihydro-23-dihydroxybiphenyl;cis-3-Phenylcyclohexa-35-diene-12-diol;(1S2R)-3-Phenylcyclohexa-35-diene-12-diol;Butylidenephthalide M+H;M+H Multiple NA;InChIKey=WMBOCUXXNSOQHM-DHZHZOJOSA-N 189.091 33.9 3;3 189.1122_19.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31755.72962 0 41587.51732 0 0 0 0 36299.90379 0 0 0 0 0 0 21007.16519 0 0 0 0 1579190.88 0 826936.1228 773119.8459 875564.7415 1187637.79 1699450.869 0 0 0 0 2431209.005 0 1174825.561 306241.884 0 279595.1174 0 0 358735.3284 0 1548318.159 320349.3827 336862.6293 350620.9014 0 0 1626050.345 0 1194296.898 0 0 2284180.567 2399780.34 0 0 0 327829.7208 1354824.741 360599.6969 878262.3989 1328874.861 1053733.536 0 331488.1427 345644.5018 344819.9827 0 0 0 0 0 3245056.54 0 0 1428466.141 0 0 0 0 0 0 0 0 0 0 0 0 2963974.564 0 0 0 0 0 11649098.15 0 0 0 0 0 0 0 0 0 0 0 3555558.513 0 0 0 0 2930565.763 0 0 0 178280.5658 331832.8394 183450.3136 223531.1244 189873.9446 729156.2025 229208.6736 226058.7712 1585121.511 1960679.989 0 6674420.139 0 2345951.589 1655246.529 1047153.204 0 0 10476973.42 0 0 858994.0366 200198.956 178401.268 0 0 1195513.009 200899.597 0 0 0 1399596.351 0 1411790.685 0 0 5667564.538 0 562774.8432 1303187.64 1122591.534 182149.2855 0 201479.8197 0 1203728.571 C08261;C17878 Azelaic acid;Nonanedioic acid;17-Heptanedicarboxylic acid;Eucommiol M+H;M+H Multiple InChIKey=BDJRBEYXGGNYIS-UHFFFAOYSA-N;NA 189.1122 19.6 3;3 189.1235_65 1823588.483 8004541.84 3049664.113 2569264.87 0 1557502.655 0 396385.8325 1154153.582 1538796.062 2173452.702 1895978.469 1652736.274 904006.9026 1495496.432 842801.7773 669558.7043 0 1018103.525 0 976278.8951 1977216.042 0 1759635.446 2111839.683 0 0 546605.1342 1196515.397 0 0 0 1446106.328 1282800.547 1419451.064 1132678.739 1254991.818 1066106.437 221817.3891 2913392.273 1534795.578 1719264.672 60548.81426 2073669.79 0 1954577.565 2336710.058 1267328.368 8450909.038 4901021.063 2155997.777 867191.5826 0 0 0 0 0 0 1071528.16 592085.7614 0 0 1249716.893 7638635.425 0 0 0 0 0 2219360.972 0 0 1086593.972 932873.5906 1557965.976 1839193.739 1703424.957 668320.5111 0 1606930.007 0 0 1649558.51 1438082.687 0 1832560.484 0 1784143.291 865337.6254 2143445.379 0 688681.9667 1110884.983 0 1945628.862 2093336.755 3710951.683 5104877.437 2515310.747 1291111.595 0 0 1967428.286 0 864411.0512 0 598863.7923 0 0 2872912.744 1216342.562 0 1002772.891 0 0 0 0 1570571.299 0 0 232306.2018 153292.5815 0 4014367.709 559279.115 2016045.543 479050.1808 1629660.354 1580227.403 0 0 3528075.255 5914911.173 0 4518353.322 681513.7556 2022237.885 0 46079.91784 0 0 0 0 2276060.812 5491948.248 4754777.117 2100551.137 2486024.556 0 0 0 0 0 2384385.656 0 396536.6673 0 0 0 1052781.396 0 2804549.275 1840697.48 0 0 0 0 0 697529.6004 0 0 0 483701.845 0 1744669.255 6124971.764 0 0 2698107.43 0 0 1242580.599 0 1493986.597 1392283.873 714379.886 0 2883902.199 2148980.905 3139553.39 1265298.984 C02155;C02727;C03846;C12989 Glycyl-leucine;Glycyl-L-leucine;N6-Acetyl-L-lysine;6-Acetamido-3-aminohexanoate;N2-Acetyl-L-lysine;N(alpha)-Acetyllysine M+H;M+H;M+H;M+H Multiple InChIKey=DKEXFJVMVGETOO-LURJTMIESA-N;InChIKey=DTERQYGMUDWYAZ-ZETCQYMHSA-N;NA;NA 189.1235 65 3;3;3;3 189.1347_84.5 9465313.99 14819561.85 10547136.02 10893412.7 8365614.084 8635359.574 1006085.147 1694352.617 3120981.06 5140738.094 6619533.35 5828300.73 7440976.327 4744014.699 3638443.561 3594741.677 4244244.827 1884129.921 3032922.954 2404218.809 6336759.843 4927345.901 603605.3353 1301414.387 8228430.692 8265397.577 3784086.831 7797063.284 9575961.361 1520466.255 2191434.443 1864662.181 6221686.79 3944021.078 3281722.465 3753816.143 3356099.547 4781200.583 1612328.662 1030473.441 1281053.91 3135081.477 6052901.179 2556891.291 8833354.104 8708076.627 11930187.76 12501768.92 15413094.15 11384388.87 11801321.77 11829825.78 3663386.945 3856905.665 4310154.163 2518713.711 3323821.302 2990455.045 4313617.92 7049359.637 2409019.863 3112650.958 7411550.927 2868594.672 3655822.445 1691932.744 3385354.043 2134448.693 3003549.875 2643830.913 2450136.659 2815424.772 3566497.622 2991006.964 3252500.52 9692158.843 2946418.31 3990833.32 3215040.906 3811308.366 3141908.074 5367187.362 6674761.812 4132531.727 5355973.782 20640746.85 4404106.669 3813640.267 2280559.752 5127280.765 3391759.005 4011439.315 8269073.959 8395350.361 11428429.32 12905160.75 10252660.59 10302642.82 10672406.37 10297421.29 2080491.806 1795199.133 3348626.003 3545081.467 13885591.56 1583592.998 1446879.673 3973735.963 10759413.04 3038971.23 6965434.38 1635918.206 7588655.957 6016196.642 2433363.586 1487490.142 5018722.82 2176190.2 3886333.284 2538073.625 1801510.799 1834694.993 4636192.658 4418540.049 3502142.111 5912136.235 1416027.036 10948528.11 11268803.48 11925527.39 4300121.436 2598420.455 4643149.062 1139544.888 10987976.36 3772176.436 3958756.156 2641811.885 4675843.362 1562447.024 8413045.502 7499120.171 9891689.912 9830918.151 12089154.62 10790538.7 10164134.19 10070280.73 2519927.007 2547761.016 5402796.716 1360869.555 1707918.144 1463743.648 2145301.663 3255828.646 3674461.14 3682982.227 2425949.55 8372902.194 6697564.824 7426682.729 2470995.691 4563480.823 3449953.734 2715459.153 5764871.138 2396152.645 2374968.398 4503570.969 3810104.809 4391064.109 2229150.732 8620243.906 5431305.927 1947261.827 9252500.045 1620325.356 5328978.053 4017885.372 10546635.71 4277045.082 4699795.419 3790118.112 4688345.843 6219328.544 6272525.213 9959185.203 9546685.469 10377213.04 21108388.42 C01924;C03884 Homoarginine;L-Homoarginine;N(omega)-Methyl-L-arginine;N(G)-Monomethyl-L-arginine M+H;M+H Multiple InChIKey=QUOGESRFPZDMMT-YFKPBYRVSA-N;InChIKey=NTNWOCRCBQPEKQ-YFKPBYRVSA-N 189.1347 84.5 3;3 189.1486_24.5 0 0 0 0 0 0 733551.8438 0 0 0 0 0 185801.7032 2365710.078 0 0 0 0 57885.98156 0 0 0 0 69580.46026 0 0 0 663903.7766 0 0 0 0 0 0 91063.40596 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 445381.5312 0 744126.5755 0 0 566586.0582 2904277.053 0 2336571.145 0 1181016.424 812219.5505 0 0 0 10333322.63 455077.3882 0 610535.5591 2291298.452 0 0 0 466340.5371 440448.2876 0 0 0 0 0 693366.17 4915058.923 1285144.066 0 0 0 386077.7258 0 703108.6763 0 0 0 0 0 0 0 0 0 0 0 257466.2818 295815.9095 0 0 187046.8915 700508.5603 724832.1106 0 0 0 0 0 545641.1928 1322848.826 0 6124745.177 0 0 714459.5637 0 0 0 730068.8865 0 228490.8635 64881.87375 0 0 0 0 300365.518 539550.372 0 1735109.519 0 1505359.31 348701.6576 0 0 0 0 0 0 0 0 0 0 0 763323.4678 0 7176296.871 0 0 0 0 0 0 0 0 3386766.319 0 0 1192754.65 0 0 0 0 0 0 590393.3378 0 0 0 1554624.842 0 595461.5 0 0 0 133245.9635 0 0 0 0 0 0 0 0 0 C02774;C02774 10-Hydroxydecanoic acid;10-Hydroxydecanoate;6-Hydroxy-37-dimethyloctanoate M+H;M+H Multiple NA;NA 189.1486 24.5 1;1 189.1598_104.7 15573778.62 17447921.74 13828251.9 18795819.27 75117648.11 69980807.93 0 4429749.397 50116456.72 22812049.07 51552895.37 84226682.57 98050653.56 35105478.82 18819217.32 45944729.32 39545796.01 0 6625072.781 8437207.998 14679004.37 40481470.39 59624751.37 32896763.82 55963497.34 56603566.25 27632193.58 16223060.88 25191229.77 27955478.74 31211459.5 25336334.87 26851658.67 35669722.95 13171972.68 80932800.58 56475269.47 30403149.17 4437701.386 40455787.47 11832144.27 46953903.73 14288265.15 22226805.5 37580278.9 37346943.74 11542400.31 13518066.66 22741139.55 29391501.07 35152048.67 34883044.19 15721658.13 17246611.01 22185947.48 14267204.34 19564398.88 20224219.83 22060784.14 46599577.09 17454662.03 26445993.18 49190682.6 19844375.18 16286386.47 16435838.61 13422846.97 27606615.51 33860251.25 30072921.69 19829168 23435155.04 14773914.18 15177831.62 50065319.78 25690531.23 24666511.36 21795660.1 22076164.78 33774315.89 28359547.96 22416362.9 24534945 36993335.24 19501086.83 59294132.31 173549490.4 25754749.12 21192955.8 30428136.07 20205978.42 28709139.7 38043030.84 34990426.49 28362137.1 30354046.01 20615062.5 24324129.28 27421357.35 27251479.29 15173635.95 15217569.92 19727132.68 24948472.9 44208212.08 18738591.75 30365788.64 20596426.66 21068831.26 165508326.8 36302520.01 20438105.24 35500765.02 20706194.11 26177126.74 20209785.63 24291524.89 28980421.58 28284483.18 29287722.3 14142204.63 14277800.82 16925660.69 23328292.12 38469465.28 27577179.56 19875565.35 30311531.42 78115588.38 49880458.64 34282353.13 20430208.33 32824073.42 14401882.01 55565645.8 18414139.68 20705988.28 18118207.39 16409282.88 18689921.63 23405393.51 22066983.03 20624474.31 21444055.41 22798502.38 24430947.94 28362875.16 26307863.41 9331855.662 8205223.408 16430044.01 10434312.85 18717748.18 17035270.69 44056940.46 32827057.3 22613385.12 26306651.55 19522534.55 47311706.7 48355762.53 51079391.35 13870955.26 9445208.119 6774011.608 43616895.34 13270545.26 6377889.756 6588449.236 41001033.6 42931022.88 32057213.26 19070192.29 36412899.97 66383539.79 125564208.7 31779216.1 11499938.79 52985393.98 25541678.91 44372981.43 28045767.32 25836967.03 39024695.27 57835169.72 16163610.17 15915950.66 18886017.54 20289382.44 23581692.55 64691807.12 C03793;C03793;C03793 Propamocarb;78-Diaminononanoate;78-Diaminopelargonic acid;DAPA;N6N6N6-Trimethyl-L-lysine M+H;M+H;M+H Multiple InChIKey=MXNRLFUSFKVQSK-QMMMGPOBSA-N;InChIKey=MXNRLFUSFKVQSK-QMMMGPOBSA-N;InChIKey=MXNRLFUSFKVQSK-QMMMGPOBSA-N 189.1598 104.7 1;1;1 189.1638_17.3 3836914.278 5080425.781 4507113.663 4406583.164 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2662782.779 5366206.482 5943090.629 7583342.535 3650202.795 555438.5583 522791.8163 534435.101 549043.1444 577858.2114 609996.3857 640655.0109 0 631370.1656 673159.8068 641041.6617 720651.6771 0 586270.0443 0 615008.0424 0 0 581666.5916 0 661063.2523 569418.0763 0 0 599016.8951 630522.843 581388.3597 0 0 0 0 1521245.123 0 0 0 563392.7673 578699.8737 0 602106.8362 0 0 0 8476642.923 2629468.952 6346498.955 4257244.894 4055359.456 4825736.094 191217.591 235863.5412 0 0 0 0 0 0 0 0 0 0 0 0 406891.8342 235724.8692 0 235396.2216 0 0 211303.3583 230298.3747 0 0 0 0 245938.8493 0 0 0 0 0 0 284482.0462 0 242356.7433 214292.6797 0 267052.0424 0 0 388470.8081 6179792.497 5349057.812 4873353.926 4224506.117 5511454.064 4948927.191 20254.67886 0 17620.8588 36734.09091 209002.4137 0 0 0 0 0 0 0 42525.96523 0 0 1549485.182 0 0 0 25004.17509 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4558265.276 4643310.992 4174858.625 4063914.303 - - - - - 189.1638 17.3 4 189.1792_67.9 0 0 0 0 2181974.374 2839004.99 0 3307992.497 4222011.722 4466399.602 6133792.59 1581976.168 5507389.233 5192752.463 3255787.713 4795200.485 2420424.598 2403506.002 4886209.659 4508766.534 2979134.158 2204413.217 0 1271997.279 2697518.913 2053403.855 11343522.2 2338405.076 3391311.472 905459.2724 1829164.706 563943.7972 4596429.349 719769.2414 5909679.373 0 2749940.141 654547.6307 269718.3778 3162907.935 2536166.138 2217715.489 2859582.15 1116771.32 1765047.092 2511696.392 477232.4188 0 0 1896173.289 2004393.809 0 1029064.305 1066084.472 3341766.924 949761.0066 1155994.833 1607806.747 2360483.902 1489769.68 1035577.339 1331626.004 2909651.481 1599376.818 1431172.888 1108248.199 2445532.68 2451485.433 1949377.762 1090382.898 1333816.61 1649985.782 1253350.499 1268086.189 3140965.678 3366148.015 2139449.173 1729160.491 2637551.603 4075982.983 4167981.998 1203263.086 2226580.175 2436293.253 2704822.643 0 9271451.517 1480559.95 3976968.212 6755762.862 1953709.375 2173278.495 1599234.451 1655221.498 0 0 0 1852083.559 3688583.785 0 359549.3402 360131.656 4557049.049 1057812.928 1951431.362 1912831.282 2951308.82 1111284.223 1873916.369 2035317.573 1026472.653 1964223.166 3765355.015 2514969.953 927079.5144 1494556.293 1039976.737 827483.3709 1806569.235 2672754.854 454097.0681 641730.6897 1710454.897 2254661.209 1578750.789 4635825.39 1282471.958 1572802.706 6493914.872 9918585.864 4994623.575 2293893.474 5505938.114 3476708.751 5611113.105 1665349.605 877456.2381 2297936.941 942304.855 2833275.028 1508409.968 879936.1174 7165874.008 0 1101184.873 0 0 0 696957.5041 837353.7409 3854207.488 875191.3342 953365.3226 899248.7419 2145191.889 1404555.387 2025490.514 0 928000.4985 2656192.326 5099227.892 4913632.174 3466023.965 1290335.406 8624799.603 4280941.312 1448308.214 787862.677 679666.4882 4602709.336 1982851.194 1969392.356 818188.5254 1848599.107 3374710.519 8534956.018 1718105.252 1132996.248 4845634.717 1963049.97 1859358.94 2646707.656 2336145.104 1410625.985 6169130.79 1886153.505 1190364.85 0 1637043.462 0 1197559.967 C00612;C01029 N1-Acetylspermidine;N8-Acetylspermidine M_[+2];M_[+2] Multiple InChIKey=MQTAVJHICJWXBR-UHFFFAOYSA-N;InChIKey=FONIWJIDLJEJTL-UHFFFAOYSA-N 189.1792 67.9 2;2 189.488_190.4 0 441484.0078 209623.863 280352.3719 4529507.294 4582589.695 755815.567 1575189.068 2042054.252 2631538.031 2786253.643 2075267.651 1845995.822 1954277.596 728576.6504 1238703.632 1087900.772 615230.4329 1327547.315 1631621.379 2247071.842 2463724.231 3250518.551 1730877.173 2921141.824 3188936.374 1107983.521 1216126.341 1059546.231 717077.3901 895652.396 1256427.758 1316292.554 1129291.047 1666351.7 1461877.589 1316642.788 1474829.42 890114.7097 1686466.151 958277.6822 893153.6792 812382.8462 789033.7118 1491691.914 2125754.523 35313.45639 0 0 1487180.827 5476462.502 5125128.232 1975794.491 2217402.981 1882853.412 919758.6399 1386507.944 1032670.982 1403752.785 1751383.742 1236989.092 1616599.794 3504666.087 1938543.06 1139582.932 593128.8274 720677.795 1282012.635 631151.9893 853199.9907 825956.1569 1131318.977 1018443.772 830777.6656 1070335.452 1201675.594 552052.7075 523665.3166 689989.7029 583454.5603 436933.8664 464844.36 1049922.617 779138.7008 741563.9039 535075.526 903643.7684 727834.4247 940440.4936 1304560.865 790922.5477 916924.4297 1824419.68 1582408.567 1706705.304 1710116.501 572694.7066 517126.1006 1385473.662 1704839.913 1759781.344 1565637.872 2111777.29 615261.8333 1413658.276 1778112.51 1467513.101 1334673.118 2153095.724 1026997.817 0 895444.4956 0 1126968.995 365375.3362 926457.3 838794.3664 2095391.875 1536866.792 1734160.462 835997.6919 843355.9193 2275772.583 1625434.089 2815730.817 1123770.838 1291562.401 1613832.206 742684.5441 1234843.075 1221931.921 657313.349 0 876228.1491 2290721.98 1193365.008 1554707.41 1662443.095 2008324.313 2366750.145 2010720.191 1542466.307 758726.713 780608.1902 999209.2037 1363695.958 556992.8333 1053822.912 1094626.974 1248257.366 1760006.471 753838.9737 1093427.1 904217.1707 1393910.687 2206380.966 649247.5977 1327340.98 1014732.102 1016211.349 1798493.762 1477274.447 0 1904544.685 0 1398609.297 1393359.103 949804.0128 903737.2212 1531397.704 0 634606.1542 955163.4485 1045773.61 853702.4892 3031679.148 0 1770030.49 0 2622611.769 1231134.392 1747074.698 1072557.656 1271852.493 1005203.553 1513907.008 1630845.144 0 1399468.908 933011.751 609586.6988 - - - - - 189.488 190.4 4 189.5674_106.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 445908.5273 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1530889.023 0 0 0 0 0 0 0 0 0 0 0 959012.9288 0 0 599106.9081 578359.2884 0 0 0 0 0 0 0 0 402728.4209 0 305432.5985 0 0 0 0 0 509439.2408 0 990856.7685 530789.2461 0 0 0 100389.6743 647166.4765 424383.0132 0 0 495549.2892 911403.6676 1108964.239 1396670.067 321584.5313 866145.6652 1659250.531 0 1823846.604 637394.698 0 522718.5481 1734793.499 145481.0482 383536.499 707023.3365 990452.9395 1261440.298 1279068.118 1730516.539 0 0 0 0 0 0 0 0 769856.7819 0 0 0 490422.5559 646010.4662 0 686721.0043 0 500321.0419 1672902.865 1907618.853 1280841.979 883780.2301 716626.7524 844580.1987 138913.919 0 0 1303893.493 1319317.424 638119.6399 0 1142758.423 1718217.687 1718623.409 1326544.999 397394.0067 0 1011212.142 1396273.267 805169.4965 532524.7412 333113.8488 1020016.892 1050623.606 757239.0027 0 0 0 0 - - - - - 189.5674 106.9 4 189.5706_108 2053085.915 0 0 0 2213004.646 1912880.28 0 0 1439977.437 0 0 0 0 3052689.922 0 2029618.394 0 0 0 0 1823252.561 2050986.919 0 0 2926117.602 2458228.985 0 2507185.604 0 0 2335185.97 2448085.413 1735660.383 0 2253136.141 1790255.699 0 0 0 0 2114418.685 2116937.357 2762025.392 2086071.917 3884021.724 3935084.632 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9275525.534 0 0 0 0 0 0 3804286.271 0 0 0 1678664.66 781201.2373 911601.8734 2375959.558 1121014.375 0 3115846.562 11078639.85 1380283.769 0 0 1220207.266 2397072.511 1510982.156 2251721.344 1625614.986 2054718.906 2243079.373 3811613.688 2751238.282 1265960.326 4602312.784 4943662.249 1668992.881 0 0 0 0 0 0 0 3270721.595 0 1842451.773 0 226264.6777 618688.7157 1598297.215 1018942.623 2569540.778 0 8948527.205 3040534.095 0 488775.8707 0 932351.4205 2519419.93 918964.594 0 0 1894691.32 723010.7495 5303093.327 8404533.774 1174316.886 4868965.459 8608538.838 6185519.976 10074170.93 3309180.849 7108156.338 960974.0019 10305918.46 1396946.729 1596552.451 3296349.026 5422950.997 6647334.161 8436933.963 8488408.956 0 0 0 0 0 0 0 0 4276119.668 0 0 0 3759921.936 5583472.675 2491275.112 4625318.853 714136.8155 2649332.062 7852270.881 8413477.583 6894675.698 5305039.791 3558450.718 5975058.885 1949663.846 0 0 7464719.431 6260234.876 4060336.602 0 5336742.358 8955671.618 8661843.08 7739870.019 2223404.734 8222767.367 6315866.03 7612893.686 5031023.346 3148004.669 2652270.301 6002441.536 5533766.519 5397426.432 0 0 0 0 C12198 6-(2-Hydroxyethyl)-56-dihydrosanguinarine M+2H Unique NA 189.5706 108 4 189.8884_85.4 2317651.933 2050206.172 1906125.254 0 2515264.77 1221119.898 1996781.169 5107128.072 3305496.578 3784916.987 3144180.945 1547430.438 1393052.899 3222596.54 1995472.956 3329142.317 3520714.429 4033024.111 3551969.186 1971766.101 909588.9222 2181691.486 645567.4597 2655694.044 1450252.979 767777.7057 2203710.368 1988918.828 3789712.266 1948808.856 1546764.318 2691712.096 1630474.932 1846331.573 2055319.195 280635.056 1974492.296 2164238.135 1908820.666 1517534.948 2892689.616 1434036.364 2378382.627 1181851.586 680283.7558 1326546.967 0 0 0 0 1587058.067 1074749.488 818914.7851 1419564.058 2914228.504 1306069.365 1335635.201 2693098.279 2173535.19 1290451.703 1722225.518 3619719.468 3247183.693 6853389.925 2198761.229 1619712.311 2692068.69 1230461.354 1887568.605 1937227.52 1265171.03 2197444.446 792196.9408 692021.8862 2687712.695 1945817.911 1510192.139 767235.8537 1399158.888 1211229.37 1488649.561 1554697.785 1504618.236 1422668.299 1011089.82 1470622.19 1458149.865 2195184.135 1549839.446 2185770.362 1993040.765 1613014.779 1492980.414 1711720.269 721902.353 0 0 0 149440.3496 119950.6148 862552.8139 563874.6355 3312475.018 2024645.414 3369746.149 2556556.085 1905575.11 3792502.242 3213742.599 1320545.754 1576119.475 561087.7651 1972265.484 1330462.973 2837410.382 2933658.149 1337219.218 1929231.172 2094811.168 946488.7521 116498.368 300471.6093 2728589.861 1894384.845 1234885.558 2520803.355 821170.6248 2699311.305 3636074.841 1861843.333 1789960.783 1222799.336 1269669.7 2049025.306 2997084.572 525037.0451 838658.9576 496427.0997 2826514.376 3536322.593 772972.4931 737404.8239 816853.5129 0 0 0 58412.66629 0 1367499.718 557909.3454 2191703.479 2073746.153 1680958.569 3419245.272 1866451.842 1837062.994 1573973.071 1646699.376 1189461.653 2232107.179 2817723.609 3324689.642 2646224.913 0 1913044.839 1121556.187 1678418.493 1331755.377 1234276.008 1157707.765 2189273.611 2151860.836 371236.2037 2108108.48 2614723.264 2060168.831 1566652.821 1676212.576 2458279.965 1621520.216 1379623.126 2825836.822 1439311.36 2198150.32 2492390.643 561880.0549 241412.423 0 0 0 2782018.754 - - - - - 189.8884 85.4 4 189.9877_43.5 0 0 0 0 598625.3077 281791.323 0 0 0 0 0 4567329.481 0 0 0 0 0 0 0 0 0 0 735710.5075 0 2029847.084 1433609.832 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1166246.336 0 2475205.946 1877910.385 0 0 0 0 0 0 850582.7354 1076757.684 2209126.775 0 0 0 0 0 0 0 1222983.524 3409086.795 960365.8465 0 0 0 0 1670757.572 0 0 1242839.466 1310696.331 0 792335.154 0 935874.6492 0 0 670670.5642 0 0 0 0 6479544.875 0 0 568954.3531 997038.0942 0 0 2696842.468 2798340.413 0 0 0 0 0 0 2015690.655 1910532.764 1436406.23 0 0 1657602.667 1363201.002 0 0 0 0 1395510.247 871792.1916 0 0 0 0 735307.0587 1614398.73 955713.3534 2074345.06 2305042.619 696522.0198 0 2014729.008 1136749.666 1510947.002 0 1857867.48 1207704.733 217896.5677 598516.5851 2957228.569 2364174.805 1081184.232 0 0 1299944.729 1107284.885 664762.388 5414976.425 4774046.194 0 0 0 0 0 0 2264874.579 2325328.424 420283.3941 0 0 0 0 550427.4543 0 0 1513352.481 1145741.087 1544789.738 637692.6095 0 0 0 542866.8418 993064.0921 2700171.968 2371100.588 289113.9332 2206964.826 2979707.6 228110.062 905540.5463 1036876.627 0 2559160.373 773282.7793 0 480473.2751 1035656.737 792375.018 673985.5403 1843848.791 467857.9213 5150049.309 5131619.967 0 0 0 0 C06560;C14453;C14839;C14840;C14841 Deisopropyldeethylatrazine;4-Bromophenol;Bromobenzene-34-oxide;Bromobenzene-34-epoxide;Bromobenzene-23-oxide;Bromobenzene-23-epoxide;2-Bromophenol;o-Bromophenol M+2Na-H;M+NH4;M+NH4;M+NH4;M+NH4 Multiple NA;NA;NA;NA;InChIKey=VADKRMSMGWJZCF-UHFFFAOYSA-N 189.9877 43.5 4;4;4;4;4 190.0009_108.5 0 0 0 0 12049.40258 0 275465.7571 104521.2474 0 0 0 0 0 242266.2337 0 0 0 337970.5428 0 0 0 0 284038.7673 0 0 0 0 0 0 0 0 0 0 0 0 1397415.79 0 0 174585.6467 0 0 0 0 0 19274.32432 0 0 0 0 0 0 0 198197.0494 212155.5806 455249.4092 239576.3669 264995.3021 0 141454.2659 490701.4312 173238.3209 0 206216.0473 383843.9363 182724.087 0 195586.8495 327197.6062 121318.0468 152643.3444 171458.039 270327.1306 278314.8898 118411.8847 121200.0162 47718.13808 0 185978.2221 109723.0267 188867.3157 172803.717 124187.3344 0 322084.6094 224196.7984 0 111599.9231 0 131341.7942 40910.52412 188572.9637 0 92619.05161 0 0 0 1276103.987 0 0 0 140398.1167 229818.8175 0 428195.2167 0 222719.159 0 312874.2615 0 0 0 292653.9108 0 0 0 0 0 727403.8235 0 0 132504.4029 189793.9236 36746.50451 683050.5108 386763.8241 0 0 0 0 0 0 0 0 86353.75017 0 40775.77172 0 0 0 0 0 0 0 0 0 0 0 0 279274.679 324293.033 0 305847.1862 0 196599.12 0 0 0 0 0 0 0 0 0 0 0 0 104174.9129 193606.3018 271228.282 0 0 0 253155.6596 0 0 0 0 399148.6044 0 0 0 0 305905.7115 260803.7499 0 0 418719.8098 0 0 0 0 - - - - - 190.0009 108.5 4 190.0087_70.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402571.2326 0 0 0 0 427479.4791 0 0 0 1193595.725 0 0 1544093.717 0 0 0 0 0 816965.5853 0 0 671508.031 0 812568.2189 0 0 0 0 0 0 0 0 0 0 0 0 0 138956.181 0 0 0 0 346939.0154 0 0 563768.586 312522.8887 0 0 287876.2073 394904.9653 2733026.666 730754.1923 116461.8329 540770.7636 189872.8756 379685.665 921657.3847 574223.7304 0 543226.8703 420646.566 394866.8709 886309.3198 369809.3983 0 2434362.283 0 1582822.935 463267.5187 299472.809 547800.5541 429555.942 479211.0052 0 1075148.738 0 0 0 0 0 0 0 0 0 0 0 403018.3311 0 854600.7513 0 0 0 0 0 0 0 0 0 0 311656.4495 0 0 124743.5347 0 182376.7193 248831.2444 758694.5427 322539.4399 665603.1118 754417.1741 0 655605.6635 0 431960.2376 1057057.423 487873.8128 2056215.446 233486.8191 207778.9426 709604.7355 0 339333.3213 0 0 0 0 0 0 0 0 0 0 0 0 0 414368.8782 0 699355.6472 0 0 0 556177.0324 0 0 0 0 0 453947.9711 0 0 411416.7948 0 0 596781.1892 0 0 0 0 0 0 0 0 1022277.315 0 592818.7576 0 0 0 0 0 0 0 0 - - - - - 190.0087 70.5 4 190.0117_122.8 0 0 0 0 1272835.291 1046506.222 646848.6525 990906.3957 0 0 853012.6995 335228.374 0 819342.7895 492528.4461 1633386.863 2061728.484 861176.5836 1073271.783 458877.3635 593837.6527 0 781319.1601 0 399211.5106 0 1460564.399 852162.2187 0 902470.7512 1554657.318 627086.318 1876054.13 1522740.924 1019744.453 1251505.412 1859474.021 965959.6364 736736.0334 0 1246797.495 0 2478732.53 666339.6838 1437480.326 2282636.501 0 703060.2991 956582.1342 863447.0728 0 0 929948.3064 283325.8143 784203.5194 700036.2893 1040818.666 834393.3363 798091.0175 752182.9791 2170745.56 477787.655 1751890.509 1890243.461 1417003.82 0 1119927.815 1308574.653 1403807.726 1118860.162 789610.0415 1379132.042 446824.6561 598187.8949 786448.5827 2193857.262 813721.5629 619895.7217 1293392.404 911784.2964 0 959071.1413 965799.1688 1620492.26 1236625.607 1778160.51 1284582.79 975529.3918 1192496.218 924316.7934 853231.4762 1612602.201 1472594.26 1139949.053 0 0 548349.4682 444443.9951 697791.1031 0 442993.4521 433838.64 1710285.445 835007.1205 932613.4104 329916.9189 1378485.765 942351.4142 1145738.803 0 1736264.53 1253965.004 1608128.488 1190946.127 909137.6507 1105228.024 976929.9664 933517.4682 1052427.5 1236189.841 414083.2193 439759.4754 1524175.466 780429.3336 2814061.627 2354341.714 805005.1833 1031806.944 1262376.983 2800625.119 1746998.359 1816062.114 2293391.063 889191.1027 1107139.614 1282229.391 1277837.891 989266.5432 940772.7146 1196373.006 1199774.061 607207.9537 0 0 300957.6386 465235.1999 323438.3528 0 442927.1822 365792.0839 1676441.806 969178.1779 759125.7217 655632.6475 1153100.799 1444684.931 1139454.6 1008009.871 1774300.978 971385.3757 1381990.667 1828429.86 1901847.475 1907654.779 1902296.777 530326.4117 2009337.054 297086.4387 383831.7381 500171.049 2494786.117 1067413.176 316656.5832 1955764.013 0 1025724.764 1931183.956 1177375.934 0 1434107.428 1486941.124 1075115.224 1253410.005 1464821.57 1360625.889 1096206.675 677593.6781 346776.6778 203875.6808 544367.5404 384380.7822 - - - - - 190.0117 122.8 4 190.0461_132.3 0 874360.1533 0 0 1236078.273 631718.6208 844670.3304 1130916.112 0 1725371.813 1179338.341 840483.9728 430208.8305 1310999.225 895804.6357 850271.6196 687835.3752 843401.1492 1581680.188 910313.9332 921159.9538 0 1179407.964 580150.3742 909594.6544 1233605.995 1120339.678 1084513.387 1262464.686 1732134.54 856059.6336 1114217.477 0 0 725664.0507 783050.4429 0 1527724.466 789000.5286 0 1061994.78 1033375.087 1587327.816 1597558.535 1449525.785 2113553.273 0 2204220.061 2954255.119 413739.6626 0 426228.0467 481756.6848 705265.0125 1765573.698 496737.8042 584940.4219 713942.1343 850162.6146 613740.8069 955297.1879 0 2068641.777 1720703.904 1341376.885 0 744762.4265 1585443.118 1820834.475 1122509.234 730295.69 1236082.831 415730.3691 151353.0334 557080.6388 1519426.349 1284816.674 514664.2707 1289653.894 1447276.294 1215148.404 1462457.326 800535.3403 2383887.981 1477593.996 2054083.507 1997773.187 1434777.802 526212.0531 1500268.396 995028.2081 0 1356202.454 1211896.168 0 0 224235.0728 0 0 0 0 250474.3287 1922222.301 780543.2567 996037.6545 808917.0731 1284342.061 1372498.701 1516132.093 0 1120211.995 956967.6949 2454282.451 1922967.368 0 839252.5711 950956.1745 1740889.392 1167757.12 1245623.957 289840.1269 270631.8388 1282037.715 0 2019141.849 1878474.065 1380209.981 1211625.268 2152943.638 1855957.066 1244714.56 1251980.331 1411940.647 1270877.901 2219043.886 714321.7847 309205.3058 1104643.705 1609071.823 1330145.414 1406910.952 1065054.714 0 0 0 0 992568.9904 0 258063.9547 336260.5587 1812938.989 0 0 639907.7108 1475225.394 1021697.992 110349.7887 1361982.245 0 1558437.981 1555482.468 879934.9585 1239608.856 2118394.943 1814936.291 1498141.233 0 229110.4193 419277.2929 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C08296 Quisqualic acid M+H Unique NA 190.0461 132.3 3 190.0499_18.4 1528672.551 38526167.58 86969436.42 89027854.11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1094041.595 0 0 2890463.346 0 0 0 1132193.119 0 0 856950.0822 0 0 0 1285033.618 0 0 1156286.673 0 0 0 0 0 83388728.15 79923296.76 34395043.05 26490390.26 92880402.1 95083487.23 958741.1285 911727.6019 1895586.902 2597251.163 3148427.789 1814281.714 874028.5485 880498.3519 852835.4588 1780406.501 1618032.902 934675.9844 654549.1577 2064788.309 1501435.843 862487.8992 2276183.535 2766800.89 725084.8098 1112469.176 725466.8598 687888.3658 3143139.201 721695.4516 2355168.37 752117.5208 760455.4954 2141626.451 742662.1166 1033907.801 834272.3026 1923370.689 683478.7605 716603.2324 692299.9749 3017330.528 1307322.37 725124.8849 713261.2965 1406205.199 739257.7302 741093.8413 88972276.8 85320857.39 26147879.41 31263814.8 91364477.69 84665339.49 799462.4545 700323.3036 685045.4261 1953305.064 2169927.883 741754.6014 762404.0115 606438.1295 609564.0928 1393818.766 661856.0115 625378.4321 597308.453 617298.0224 826748.1221 907639.9305 610761.4871 588871.0088 602020.5089 563680.2352 546653.9437 614358.0373 534112.9674 568716.2062 589538.8563 572507.4695 544735.9292 1635054.407 2376146.474 610593.5243 1123792.527 1424121.576 559701.9018 517067.7505 2656840.806 555439.3238 1848050.832 1224199.678 518538.4709 538810.1013 596159.828 582892.7722 87965432.36 90545593.21 28904508.42 34019738.18 83467736.49 85631945.91 263227.618 153807.3424 157639.0493 126515.5009 3190376.77 193211.1057 1063235.528 331349.2638 91866.15602 143073.085 874147.2637 824519.3309 628927.9782 1379322.895 80484.5066 98877.5537 0 2051306.191 0 66885.71742 77776.13148 572834.6625 80951.9094 638868.6468 31138.65181 44582.70718 0 68760.48641 11775.22812 53238.90741 819011.519 74611.02486 814741.5774 55678.72156 50971.61256 2030747.226 324706.3815 52254.30243 60113.71249 84601924.24 87381774.99 33276575.56 1563909.651 C01717;C02172;C14800;C14802;C16715;C18621 4-Hydroxy-2-quinolinecarboxylic acid;Kynurenic acid;Kynurenate;N-Acetylisatin;1-Acetylisatin;1-Nitronaphthalene-56-oxide;1-Nitronaphthalene-78-oxide;2-Oxo-12-dihydroquinoline-4-carboxylate;3-Hydroxyquinaldic acid M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=HCZHHEIFKROPDY-UHFFFAOYSA-N;NA;NA;NA;NA;NA 190.0499 18.4 3;3;3;3;3;3 190.0514_111.2 0 0 0 0 579630.957 597205.3775 0 0 0 0 0 0 0 0 482095.6325 0 0 0 0 0 0 0 455707.63 563319.1565 0 0 0 0 0 0 559734.378 0 0 0 0 0 0 0 0 0 0 821310.9023 0 0 2287767.318 2271413.717 0 0 0 0 0 0 394036.3472 0 0 0 341619.5527 0 0 0 386355.8046 0 0 0 0 0 0 0 0 0 0 0 198393.6073 0 0 0 0 0 0 0 0 0 0 0 0 2525062.721 0 0 0 0 0 0 857967.4419 733728.5062 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 997168.574 471260.4133 0 0 0 0 0 1148622.152 0 0 0 0 0 0 1011264.296 609600.0268 0 0 2962260.892 2838800.653 1242487.201 1294511.748 214642.3131 0 1551943.113 0 0 0 0 620777.8942 809053.642 733244.663 1558375.61 0 0 0 0 0 131405.2694 0 828734.0273 381007.3787 440139.2412 0 442977.4762 1173289.672 0 0 0 1436573.791 1633920.185 1738677.524 1454485.253 553925.2795 29718.66078 0 0 0 0 1488297.985 927991.0566 0 0 876856.6857 0 2412868.676 1129069.542 1512742.575 1684218.108 684165.748 1773252.127 0 0 0 0 610215.6879 907506.4042 0 0 0 0 C01717;C02172;C14800;C14802;C16715;C18621 4-Hydroxy-2-quinolinecarboxylic acid;Kynurenic acid;Kynurenate;N-Acetylisatin;1-Acetylisatin;1-Nitronaphthalene-56-oxide;1-Nitronaphthalene-78-oxide;2-Oxo-12-dihydroquinoline-4-carboxylate;3-Hydroxyquinaldic acid M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=HCZHHEIFKROPDY-UHFFFAOYSA-N;NA;NA;NA;NA;NA 190.0514 111.2 3;3;3;3;3;3 190.0699_107.2 0 0 0 0 2606396.426 3117313.495 0 2242317.9 1795178.207 2184117.078 2050088.803 2124439.238 2137367.101 2643624.602 2192351.179 2123731.17 1826516.246 1790951.069 1808414.234 1877361.588 2100464.185 3289616.62 1814570.002 1793650.733 3776538.621 4787936.894 2457648.017 2188507.264 3492025.545 0 3341859.333 0 4124789.458 1820500.59 2620127.016 3607141.993 3318312.957 2300693.029 1782237.834 1964030.649 2249759.699 3392483.248 4440306.554 2212242.958 16175996.39 9968651.609 0 0 0 0 0 0 0 0 0 1661069.351 1746500.329 1536649.691 0 1927382.33 0 0 2122289.303 1959708.005 2003019.347 1645118.382 1554084.979 2101740.729 12679368.2 2278009.39 1888285.988 2378462.983 2134967.153 0 2129709.514 2653897.19 2112084.304 1541461.51 1989800.439 2462342.01 1576339.815 2607450.202 1913733.89 2907338.808 0 2992797.667 2664623.923 1516272.544 2112449.794 4063377.338 2473260.873 1890280.17 5293571.603 5485472.397 0 0 0 0 0 0 0 0 3635787.376 0 1685831.656 218226.9765 66551.70323 681246.8451 1748969.08 721285.0018 2174580.515 0 8914604.201 2872929.391 0 650739.9945 0 1267335.517 2803432.834 1104660.97 0 0 2272442.318 781418.4035 5340218.26 8138774.52 1161320.283 5135047.25 7927031.179 6460964.101 10029599.21 3343319.877 6431852.663 955526.1859 10393704.87 1549229.106 1675684.14 3608826.138 6040640.654 6793955.985 8377832.249 8454306.899 0 0 0 0 0 0 0 0 4352028.151 0 0 0 3914556.354 5418903.016 2400844.484 4558689.498 704678.6369 2826471.622 7640195.202 8915908.295 7358600.529 5597572.134 3702293.256 5698622.104 1893922.459 0 0 7529981.947 6683685.935 4114612.051 0 5680841.556 8543320.023 7711780.36 7399501.067 2369533.751 7191044.333 6302104.52 7664898.377 5061467.312 3186592.089 2608632.411 5765996.52 5608036.166 5258971.307 0 0 0 0 C00624;C03871;C12109 N-Acetyl-L-glutamate;N-Acetyl-L-glutamic acid;L-2-Amino-6-oxoheptanedioate;L-2-Amino-6-oxopimelate;AminoDHQ;5-Deoxy-5-amino-3-dehydroquinic acid M+H;M+H;M+H Multiple InChIKey=RFMMMVDNIPUKGG-UHFFFAOYSA-N;NA;NA 190.0699 107.2 2;2;2 190.0708_36.1 0 0 0 0 1829254.698 2105642.786 628534.8934 2037752.818 26198108.51 2566906.311 3473468.565 6264227.637 6157137.711 585307.1543 2929438.521 3444864.875 3559051.369 1939300.084 550655.6753 1114346.399 5974778.513 10125764.33 1103140.345 1063121.26 1849445.769 1653177.325 1307599.373 1510649.567 6667189.766 5708880.868 938197.015 0 6671073.987 821068.6781 0 0 2380908.007 2057076.522 0 10786729.53 828300.4978 3144957.505 2569961.249 1643539.13 675441.6675 1192538.359 0 4628413.349 4302635.946 24463182.5 0 0 0 0 7573566.717 1822245.743 3957516.492 6765964.972 4311914.931 2857087.557 0 4541673.498 2938941.3 5247732.357 2979059.057 6427785.018 7422533.998 2748069.747 0 4571207.213 257340.8583 3367280.543 298897.2688 1073943.238 3878068.927 0 2832299.283 2353993.616 2351999.847 2662440.477 1811220.273 0 3166994.239 3282762.525 0 7049837.958 1547504.147 538174.3718 2644911.704 3663991.484 3889638.928 3397888.981 2227419.721 382283.5501 0 0 0 3887376.512 0 0 0 812496.319 0 0 5735587.941 2183493.804 5069762.574 0 2298654.005 0 2444598.594 0 0 1765613.98 4483140.332 2317821.334 1998789.357 0 7449558.484 2557102.522 1525443.501 1737125.306 1456731.75 0 3439932.475 2129236.517 1838217.698 24520218.21 2729726.504 4120221.517 1677755.027 2190584.419 0 0 2890720.464 1515935.906 661762.1155 0 751483.5643 0 0 0 0 0 0 0 0 0 0 0 1918129.275 3281721.533 0 6957134.215 2054879.582 1297361.401 0 0 2188854.866 0 3545722.847 4219742.816 0 0 0 5280255.613 2584349.177 1788669.733 1873839.054 1871542.393 3556497.627 991489.5733 2043772.925 23725930.31 2093518.74 3374791.702 4683916.62 1658903.157 1321340.747 1483313.066 3716220.396 2295822.653 1538474.161 1497171.543 2107061.981 0 0 0 0 1448137.297 0 NA;NA;NA;NA;NA;NA Ethiofencarb;Dihydrolipoamide;Dihydrothioctamide;Methiocarb;N2-Citryl-N6-acetyl-N6-hydroxy-L-lysine;N2-Citryl-N6-acetyl-N6-hydroxylysine;5-Amino-4-imidazolecarboxyamide;N-Cyclopropylammeline;2-Hydroxy-4-amino-6-(cyclopropylamino)-135-triazine M+H-2H2O;M+H-H2O;M+H-2H2O;M+2H;M+ACN+Na;M+Na Multiple NA;NA;NA;NA;NA;NA 190.0708 36.1 4;4;4;4;4;4 190.0766_45.3 6933836.981 12293517.33 9782993.235 10643262.38 375261.1371 194055.4586 263276.0307 344174.0408 0 0 786835.7903 0 2898149.483 2980706.575 1141783.215 763375.4376 0 273815.9648 0 991170.5133 0 0 520108.5427 0 0 0 363269.4461 0 0 1983938.175 0 0 0 0 405085.4154 0 903899.5057 688856.11 325516.5092 329478.1774 272550.0019 1090842.781 0 0 0 96219.72025 9910697.039 9052165.362 12912615.08 14058472.23 12548500.91 13604691.36 588978.889 568520.9546 1404481.577 1516735.846 676362.3935 0 909117.4 1671274.983 0 1020852.836 0 1018777.139 1917291.597 1523958.409 822493.9818 998767.5872 1012534.634 936299.2452 808679.6016 0 545838.7175 542520.2428 638383.9473 0 0 700725.7 901529.7465 1751788.724 964746.2497 785983.0544 1587260.773 3718805.077 658083.9969 4883029.777 1229904.269 0 888831.1869 979521.608 780701.161 0 635435.517 550469.318 10751787.92 10632971.55 12447607.39 13082699.12 12545477.09 13188933.38 331906.6228 421825.5401 534982.6207 0 1677553.801 471975.4835 544698.1135 0 930632.186 0 1528924.957 541491.2609 427820.8792 576852.2669 0 2070848.37 840499.1993 2673251.041 4857970.425 987281.4623 247743.6125 241427.8674 0 1980526.677 1691881.558 1366247.576 893042.0662 0 0 4675683.59 492401.8918 1270646.512 3884483.582 1592679.475 2276425.024 584145.518 914898.5511 1041708.605 829029.2682 424594.4812 1906437.726 280388.7294 9366508.459 8327905.663 12810429.84 9788262.431 8866245.992 9205013.701 0 0 4396428.572 0 0 67333.85885 0 0 0 0 274757.7207 0 225954.4884 0 0 0 1363054.745 0 0 696737.7186 0 0 131578.843 0 0 0 287141.0282 302569.6269 0 0 0 0 0 0 0 0 0 0 0 8437057.224 8839427.492 10259297.82 11785896.64 C06559 Deethylatrazine M_[+3] Unique InChIKey=DFWFIQKMSFGDCQ-UHFFFAOYSA-N 190.0766 45.3 2 190.084_40.9 5572096.685 3828678.991 990303.7593 0 10298617.22 10078685.32 2847130.37 5791624.172 6833592.804 3315766.82 2299006.586 23271168.7 6633479.069 1830656.272 2461931.353 1159127.391 4237192.055 2670588.458 2729293.963 4018445.504 3049185.146 0 3459733.785 4109652.403 9685086.345 9324721.63 4300668.713 3444554.077 3063142.61 1055444.661 5874702.841 4973827.252 4318371.07 8923679.446 0 1303823.99 6035969.59 2043259.787 900732.9737 0 2194201.679 3067643.537 4685091.175 5963199.408 8869861.302 10421095.2 914694.7027 704620.2934 0 8037918.666 0 0 3217244.819 3728695.633 822389.6877 1086550.119 1966611.811 1175249.27 0 10090397.36 0 5899246.124 4535727.034 482509.5233 3770604.541 0 5658230.943 2987264.961 1212683.904 4805523.416 1898501.148 1457030.461 4491903.786 4320057.047 5374530.534 11507353.59 4288135.44 5258370.635 0 6097872.654 10301077.23 13724141.66 1221326.605 8868805.299 6339553.183 10610472.09 4165700.095 5596814.496 2800488.366 3301297.262 2281658.477 1819873.929 10095712.83 10079463.98 0 0 0 3334920.505 0 0 3505907.508 3258101.535 6157936.204 10942913.06 13457914.58 1122303.872 2896340.565 1160568.668 736923.6761 15089991.47 5154044.482 3911230.588 2049701.018 2724631.111 2116207.47 4212276.606 3027694.838 3215772.911 3076929.196 4460679.171 3585969.083 3202294.096 10392855.66 11484648.56 3288234.711 4551553.726 951510.4473 4598354.477 15283994.83 4677104.277 1525669.694 5073507.549 5632649.594 843144.9471 12328968.47 3208802.101 660945.4189 7893820.747 1231479.198 4645403.313 6712227.554 6748863.119 0 0 2264365.749 0 0 0 4710210.078 4046188.074 5474894.267 1240157.696 13054958.28 3234927.921 3297412.362 9662710.099 0 0 5537878.307 6615114.155 1159289.872 2127578.181 0 0 0 2431678.928 2663469.448 4347851.971 4261621.582 11286024.69 4398557.438 2774174.043 6689836.837 0 8947636.551 2323523.072 0 4361477.122 0 1074690.013 7108190.443 4504449.158 0 0 3831472.089 10394046.01 11277256.97 0 0 5906582.241 7241065.425 C03140 N-Amidino-L-glutamate M+H Unique NA 190.084 40.9 3 190.0896_16.8 2463551.185 0 0 0 36791.09154 27468.51653 0 156170.4975 0 0 0 0 2179736.922 303874.0499 599974.1263 585079.8121 0 0 0 0 0 0 0 0 0 0 0 0 0 32738.71688 0 0 0 2272162.67 8820.422593 0 0 0 0 0 355616.7647 1045013.56 0 0 3660315.212 0 0 72169.54301 62745.5088 0 0 0 47136.67671 2182706.878 63730.57249 2218619.62 0 2717773.805 0 0 49881.4262 0 53348.86898 0 32637.43647 0 0 0 2543459.525 38314.20871 0 30182.25929 0 0 1691111.272 0 0 2270774.81 0 967138.976 0 2278495.913 0 0 0 1891160.088 2492818.196 0 14865.45165 0 0 0 0 31197.82485 0 0 0 0 172540.7273 173883.6483 215344.1129 221949.1348 189244.7352 185688.5754 690740.6856 633527.343 254131.4285 0 0 0 450360.7882 0 0 0 0 0 0 235822.1773 0 0 218439.9393 175994.9198 0 0 184645.2096 1543746.419 0 661789.6105 5376994.254 222732.2939 0 188045.2452 126015.7496 203906.4369 196131.119 226920.7773 193868.8006 187772.9801 287995.1235 208660.3942 237312.5488 240538.9017 0 180534.7882 152670.6583 193593.3183 166361.9408 123874.9415 123211.0154 152164.5501 125236.241 128857.6394 0 173655.4658 0 206550.1909 216653.4633 0 170731.069 138213.5535 181662.7161 2075833.404 164820.9557 0 170128.4627 125619.211 0 130039.4391 178361.2955 2430697.932 118577.4687 196929.6726 0 0 0 0 0 150449.8257 0 0 220637.0201 0 508080.8047 101394.919 0 0 0 0 166957.6719 667046.9838 0 C08757;C09362;C09433;C09517 Chaparrinone;Cnicin;Eupahyssopin;Niveusin C M+2H;M+2H;M+2H;M+2H Multiple NA;NA;NA;InChIKey=WGVJNQGTZSPMCY-URXZPSQPNA-N 190.0896 16.8 4;4;4;4 190.1074_10.5 0 0 0 0 0 0 0 0 12698807.93 0 3246714.305 0 0 0 0 2405619.598 999345.4413 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5393439.929 0 0 0 0 4778883.658 0 2773908.3 0 0 0 0 0 0 0 312195.59 8338361.143 431859.4718 298938.9823 227670.5395 355994.6909 334172.3236 364206.0378 360038.1452 322334.9416 4149348.722 264559.3816 432790.3956 221317.8899 547530.3045 775203.4056 3573908.618 702766.1886 527563.4843 415603.7456 427943.6059 454491.475 361359.7106 464380.3751 496464.1695 405932.2186 383339.5945 657631.3459 446779.4561 366828.6913 476184.6785 472093.9691 506412.1383 316377.659 547564.9582 5797375.347 340550.1759 359149.7509 341224.3474 401176.7886 2282800.718 468786.1179 412743.2418 424974.4156 379721.4353 437805.7282 502999.5384 302405.9254 868532.1704 397194.066 392298.0523 397104.2113 392226.8904 379038.3394 380448.0671 393403.0516 381222.057 381886.1114 381695.4826 385869.883 0 383119.4612 384838.0815 395662.6505 379498.2545 614919.2579 867348.9764 401381.6993 373636.6968 376289.3982 391042.1233 384419.8086 385819.9123 377167.5862 729971.691 1453434.415 390639.6744 373013.9144 386866.8901 382006.8738 23989123.39 381247.2274 378054.4727 1497483.917 378127.9481 374299.8259 375363.2754 378198.6473 379602.2675 382879.2319 376095.253 380723.2758 391319.6455 1872947.4 1491075.273 402447.5548 203970.4723 74875.72857 162051.5956 178393.7525 188822.869 156262.4349 163931.9115 3194882.711 137740.2178 104183.2163 121579.4561 96217.31346 105043.7373 192194.1647 58545.18542 160951.6108 1113818.812 75753.39364 175891.8263 31244.65839 0 5191555.27 192257.2106 90629.45718 0 3848073.467 0 26657.24075 2060547.334 0 51271.68129 0 3102272.731 5003658.626 2644297.473 7261091.175 114067.0412 73139.20158 2219396.417 5082515.754 94852.9784 1276094.494 131522.4557 0 166747.961 85680.9083 C02256;C06326;C10124;C10132;C11843 Castanospermine;(2S)-2-1-(R)-Carboxyethylaminopentanoate;Alexine;Australine;2 -(Butylamido)-4-hydroxybutanoic acid M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA 190.1074 10.5 3;3;3;3;3 190.1186_75.3 2203093.888 1775238.489 1358284.464 1067374.824 559459.0744 516898.7412 1486519.663 0 3395357.765 1438364.641 279512.1655 1538412.061 985947.1843 514562.3598 189884.6518 1141644.412 350496.4201 257431.8483 226398.359 505833.9562 776795.136 698759.9975 671929.0729 418088.2782 525882.8007 601244.0921 17150279.9 364523.6825 340156.6542 1723546.546 1393171.365 0 412453.2059 1172875.122 560005.6562 7029397.94 877897.7363 1039837.454 5730831.736 1203409.613 625781.0012 0 489291.4577 2214944.215 487285.0288 468068.2658 1136622.706 1074687.207 1537263.592 1721162.136 1100619.68 1089483.389 0 0 2759482.956 0 235855.6999 0 0 1212262.484 2412643.982 214429.5706 7899246.832 3183409.777 857471.5398 124461.6379 2050056.336 1803443.977 14376427.52 3201819.32 2358786.036 473064.1387 0 0 660438.3917 2273866.953 0 579981.3548 0 0 1789789.104 0 85412.17972 0 0 6333310.953 0 241756.4539 0 0 0 0 147255.0721 203225.7718 1016526.017 874920.3854 1438400.583 2234709.152 1493272.425 1284474.268 0 0 6173590.491 2782301.647 1083614.531 0 5191170.133 2884336.234 844558.0873 12085911.16 1869325.725 0 0 1836185.131 1023995.023 0 0 0 1339371.15 0 0 0 1024476.82 1801785.594 312838.6181 1849215.683 0 2252927.601 2753515.023 1499376.881 484697.74 1588249.556 2863875.755 0 7018981.365 0 0 2734018.138 0 0 150893.8344 251683.8853 2022412.565 1439518.805 2416737.706 1046335.35 1046122.075 649019.0806 0 0 0 0 156393.148 0 1355122.101 0 0 3182572.44 48111.51176 559135.1357 0 0 0 1111720.198 1054666.409 215502.2318 4112970.028 0 0 0 0 2217665.588 901673.8155 282932.4546 198230.8129 0 3346033.797 1461824.209 0 0 11643517.36 3726700.539 772240.6144 10764139.68 120257.8098 272494.9763 232773.2691 879778.2698 1215834.779 1071352.181 1707399.298 C02427 L-Homocitrulline M+H Unique InChIKey=XIGSAGMEBXLVJJ-YFKPBYRVSA-N 190.1186 75.3 2 190.138_86.7 825399.5902 1307558.181 1662737.495 979127.7973 757299.5069 678559.3351 0 0 0 292896.536 396819.9276 374599.1523 1176387.236 233085.5345 173521.1592 226640.0446 192367.7952 8523.600417 57907.19791 62604.81632 402786.8162 303711.949 0 2269702.368 796977.0209 501911.0087 0 659610.63 836855.2545 0 0 0 458884.2623 155558.9588 73165.545 0 1444969.991 80325.27414 0 0 0 0 324587.2685 46710.85738 688579.1954 729053.7271 1442786.006 1069191.774 1370352.139 678482.4421 608564.7076 624949.9972 426008.9577 217990.0746 213469.9429 0 0 533214.9607 229123.9243 406805.538 0 203009.5283 383367.2194 0 1274041.743 0 183069.9148 0 0 0 1303627.035 0 212036.2629 242491.9095 2226576.08 535850.6394 604760.8521 223090.067 287601.9074 0 763003.7949 280596.6051 355008.5411 162658.1077 278681.9001 1042237.301 0 216154.2878 0 337203.1003 2951077.513 376834.1107 382586.6811 366740.6656 616896.9624 675899.1876 585013.2729 496411.8675 539341.0874 442788.8421 170002.1003 138532.4258 1086559.69 159144.7387 715072.879 0 0 202047.7613 457041.5852 0 0 594776.8593 1115586.29 237251.9661 0 0 235219.1978 0 0 0 148555.0143 143417.8668 0 824214.1624 0 0 0 427671.2342 2321368.36 2118768.059 0 0 0 0 399724.0335 558979.4982 212608.4563 0 247777.6133 0 458038.1444 453446.5378 804317.1418 450572.6241 547946.5439 410502.3587 377395.7812 381156.1848 234165.1282 158201.4304 215504.4514 0 0 0 1780509.151 1089522.725 0 0 0 827279.4035 914805.2973 505403.7922 0 0 0 0 275248.6893 250292.3765 186348.4305 1212023.089 0 0 0 284085.1816 0 0 0 0 0 280938.3186 0 0 179228.5151 0 0 407824.5116 357115.8324 393521.544 0 370573.9349 692553.2178 - - - - - 190.138 86.7 4 190.1438_237.4 925577.7507 1830714.982 2154331.372 1489558.456 1693765.151 1898042.612 1407618.842 1912062.023 1283062.149 840625.6624 2313152.886 819699.3867 1350559.416 854784.9501 785358.8402 1777893.852 2269056.026 1085520.428 1789647.46 1506288.432 1683365.338 1766681.895 808099.5444 1483579.638 961786.2955 2109156.172 2282421.356 1652304.618 1784027.262 2619826.344 2158237.668 1865213.924 1493859.581 1335483.159 1727462.199 2461712.48 2046087.671 1235372.144 655862.8149 932037.2086 1867103.416 2071852.092 1923074.581 1728862.288 1549778.83 786287.7138 1541616.052 1660332.646 1710480.247 1080949.529 788505.5833 1799008.759 971185.967 1815649.937 1503658.71 1409666.44 1588146.623 727083.7296 1600584.917 1445221.43 1769889.717 1672781.082 1721572.824 1831185.48 1342852.233 1402871.337 1640679.478 987448.2042 2416107.913 944508.9093 783375.1348 1280937.086 1705422.927 2096199.854 1637614.757 2167988.909 1631879.68 1378638.276 1477252.612 2223277.296 1444453.154 1079793.929 1584647.965 1720245.191 1771998.368 2584250.405 1438166.1 1622785.45 1604664.058 1056077.3 1225649.37 1269876.391 2102783.354 1526282.784 2331769.564 1933104.644 2163562.35 1104620.662 1306722.853 1666233.595 1315162.671 1972989.592 1911366.392 1954001.114 1603128.292 913603.8804 742001.9868 2473776.818 1034627.919 1435704.97 2362461.019 873385.4865 2118288.838 2374450.127 1500815.453 1364221.855 1783862.563 1678284.072 1570955.103 1431279.328 1417942.304 1782105.089 1468268.638 1729880.099 1554890.767 1895435.926 461278.0362 2398455.37 1999648.694 2131765.137 1241666.745 1470055.684 2020575.894 1505235.371 1828064.607 2404392.688 1583274.91 1755415.143 2187374.386 1974790.311 1461824.779 102796.5951 1463842.678 1534204.914 1574615.686 2464509.425 1643858.415 2481127.084 2176389.601 1094025.396 1808770.139 2777205.879 2169130.7 1653929.959 1959739.093 2270755.308 2154452.893 2801716.104 2763534.025 2034100.527 2288520.558 2076740.519 1737725.738 1875351.328 1390776.005 2036335.311 2086794.401 1992020.379 1361767.247 1014468.539 1031633.325 1002870.757 810688.0891 827187.4206 695157.0935 694376.1374 0 787439.8979 1060949.026 739023.0912 887982.788 805062.8032 693881.2846 1106187.967 1055522.953 859650.2582 918835.1463 889792.1266 917898.5995 1064536.091 798773.1218 - - - - - 190.1438 237.4 4 190.1567_104.9 0 0 0 0 1028634.211 938446.4505 0 2168194.529 648606.8578 358710.4364 564432.1196 1250770.742 2004482.279 394868.1318 0 279722.2684 393683.929 0 0 0 341337.077 364502.0974 786623.8558 278482.8605 705741.9375 808636.6058 0 0 0 136485.6854 304865.4704 196999.0988 0 122835.4207 0 1290062.678 901757.8122 286406.4114 0 358834.3772 561817.9973 414630.4634 0 109755.0671 358332.1193 161721.9783 0 0 0 0 0 0 0 0 0 0 0 0 0 164697.1479 0 1143440.433 168646.0108 0 0 0 0 0 0 0 0 5884668.121 0 0 202526.4473 0 158520.4527 211775.5798 0 202024.4962 47628.84662 0 562482.9952 128330.8216 0 260314.4623 1097550.037 289548.5043 0 147966.2862 0 101991.487 133767.493 157460.0883 0 0 0 0 0 0 0 0 0 0 139746.0802 0 0 0 0 1708449.608 0 0 0 0 0 0 0 59962.74158 0 0 0 0 0 0 941307.9688 0 0 0 465652.6732 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 466034.4527 280789.809 0 0 274446.6858 298672.0027 0 0 0 0 0 512332.0052 0 0 0 475848.523 0 0 0 0 332860.3201 353696.5099 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C18172 Carboxyspermidine;2-Amino-4-(4-aminobutyl)amino-butanoic acid M+H Unique NA 190.1567 104.9 3 190.1631_104.8 1261892.288 1117862.553 949623.5387 1535132.789 6946527.874 6221810.227 0 303645.9283 4606597.327 1959035.911 4701734.79 7858478.305 9114154.061 3154078.46 1606127 4204679.598 3689825.779 0 464143.9911 655077.6399 1299421.401 3734780.552 5582774.148 2935434.965 4984633.035 5097129.975 2411959.458 1371980.774 2202733.97 2593129.675 2717098.565 2285442.527 2481627.136 3179770.699 1094313.771 7768919.282 5201319.633 2782964.121 302752.3411 3549855.186 956803.2563 4310697.2 1252930.935 2036750.748 3411106.545 3425124.986 847701.8592 1010663.103 1763225.31 2466044.817 2893273.914 2925198.575 1280261.222 1461233.469 1948797.519 1150013.369 1641797.154 1671607.917 1874959.855 4272770.306 1440972.44 2344236.799 4501339.887 1590516.163 1378147.638 1349545.707 1144449.592 2539514.592 3099185.688 2686623.797 1736218.667 1980893.3 1267919.341 1301222.488 4709101.733 2246642.79 2198605.015 1933391.237 1969917.446 3035903.956 2563436.927 1893392.064 2136628.851 3307231.513 1693183.674 5691368.133 16292354.81 2333836.23 1860202.508 2775979.503 1844101.853 2551436.919 3427605.715 3122914.551 2443541.275 2668098.882 1766568.439 2074663.014 2417199.046 2384697.2 1314557.187 1315077.994 1666652.585 2307642.097 4028900.214 1669668.385 2825463.773 1833627.622 1885923.103 15695441.01 3258614.009 1804589.126 2646220.497 1798808.457 2448006.688 1809256.606 2131955.216 2799070.996 2805384.262 2703385.128 1198042.383 1206450.247 1499677.969 2102969.348 3195128.954 2485762.922 1769077.796 2498214.728 7535469.466 4092907.34 2702915.265 1805533.905 2707763.365 1256739.124 4753544.813 1550593.752 1891841.027 1553170.844 1428473.425 1578455.063 2102942.823 1958265.255 1754818.951 1788022.224 1967653.265 2224337.368 2426834.443 2385309.554 763148.7016 752019.2639 1398930.002 806698.6755 1818135.272 1454430.816 4031577.437 2662896.05 1825851.909 2127470.118 1638012.893 3731487.634 4264111.134 4599669.047 872227.5658 783513.9456 0 3323106.264 1039518.015 550616.4446 568453.5305 3813900.755 4099273.523 2111096.777 1817409.794 2513628.852 5635793.199 12102830.73 2227051.691 995484.8634 5212338.094 1906656.331 3594240.912 2851557.18 2000235.128 3404968.703 4880092.082 1346474.631 1567711.909 1654131.144 1841675.99 2056290.176 6391050.929 C03793 N6N6N6-Trimethyl-L-lysine M_[+2] Unique InChIKey=MXNRLFUSFKVQSK-QMMMGPOBSA-N 190.1631 104.8 1 190.8234_51.4 4578162.295 20647273.96 12108323.45 12854082.91 3146210.569 2990208.85 2580857.986 3536678.44 2976137.385 4441004.203 4723480.778 3460175.881 3124793.531 2871517.689 2656126.271 4345631.886 3809503.112 2314630.246 3578028.13 2252111.935 3127122.259 5941127.736 1436900.583 3140503.454 2765164.851 3088227.881 2405429.27 3294649.521 3914075.637 3095303.659 2918693.271 3377002.747 2450933.137 3069030.635 3764396.303 2112183.26 1016961.845 3496242.323 2732781.545 3248406.515 3514656.652 3817832.167 4483635.338 3704488.393 2916037.395 2758409.774 11695184.93 11221144.83 18069212.58 18365501.97 10088591.52 9894529.84 2247024.429 2306268.008 3373770.469 3117687.838 3617509.599 3593290.209 3395248.552 2794726.573 3094740.699 3313584.517 4749924.801 3524845.824 3353080.236 2783476.549 2871108.531 3416073.409 3383709.69 3287713.565 3004464.102 3494008.059 2067296.085 2131542.853 3278856.627 3977667.082 3541551.414 2314973.843 2549886.194 3373698.959 2977612.846 3481489.205 3399960.106 3653006.685 3247986.527 4218721.491 3437710.367 3499429.735 3151297.069 3405069.627 3039236.764 3394625.174 3205502.326 3116393.513 12355084.99 14640513.9 20836873.42 19006254.56 13563180.2 9795697.139 1742899.776 1663609.847 3237499.065 2628783.614 3099077.949 3104861.142 4293049.209 3428838.307 2635935.447 2278137.101 4622683.324 2471718.667 4194107.655 3212510.208 2933194.983 3414115.502 2958963.11 3769810.283 3801666.301 3351308.263 1585899.559 1558110.48 2453552.268 2546677.727 4360578.56 4030961.612 3204020.133 3608650.86 3917853.721 3936787.946 3811146.288 3176088.718 3872004.1 2247971.945 3329553.073 3254121.586 3416039.18 3216185.545 3874640.887 3514188.231 2807253.634 2988811.766 11881331.14 12869209.24 18657677.28 17427841.81 10595823.22 11526314.32 5694644.847 1706068.836 3337956.321 1551375.915 2966830.145 2464441.762 3155024.025 3128473.966 3289571.177 2775763.999 2397816.236 3483384.233 3826518.444 4499242.986 2904625.34 2957536.437 6927319.516 3028953.47 2776045.717 1693267.184 1609451.283 3714580.936 5310397.036 3114763.165 1694434.63 3423072.279 4039693.805 2158348.782 3670652.8 2601228.799 2592142.255 3404446.926 3234851.678 3054854.655 3554700.982 3463017.444 3996884.292 2755830.673 2754263.413 11298879.9 11623419.76 18542606.49 3980648.92 - - - - - 190.8234 51.4 4 190.848_249.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1179012.563 0 0 0 0 0 0 0 0 0 0 0 0 1375375.392 1520919.341 0 0 0 0 0 2154579.854 0 1673551.721 0 0 1619900.563 1964436.032 0 2100693.55 2633979.907 0 1091700.797 0 0 0 0 0 0 478429.1844 677774.3848 1152028.804 1440458.557 1313083.893 1167890.267 1440274.539 1448052.891 1415278.532 1633460.438 748039.1633 592882.2271 1527455.977 2234982.975 2349208.219 1599176.823 1500779.181 999184.7482 2397856.354 1857948.552 2258356.682 2524571.221 2852473.521 1830715.598 2487577.445 3956678.352 4063783.33 1602464.863 2355614.645 1609975.739 1114028.744 1685228.842 2538770.536 1270306.548 2133933.831 3788112.044 2856573.565 1447925.31 3393011.704 1074413.566 1200055.451 1224251.424 556123.4333 518140.4752 725851.312 1111306.956 540692.6569 708115.6914 2332593.505 2177410.584 582981.7882 2427277.848 2049223.409 1744877.142 1192049.225 2710857.917 2765618.964 209705.7961 1350257.006 1633309.37 1002087.868 1547467.804 3995217.12 4251163.208 2920548.6 1681618.769 2164484.074 1698082.945 2756895.726 2836194.863 2083302.801 1899891.322 1736629.635 1039645.849 2057366.969 1718495.723 813506.9284 1685115.895 1351936.79 2042366.714 1714236.665 2592460.823 428909.7149 2189710.641 3251396.518 1450069.057 2040309.602 1559640.352 717972.2986 756372.0772 851992.6365 1355634.881 1352763.516 981057.5583 657875.8291 726599.4904 3348217.757 3381150.928 1214906.373 5193180.438 4343115.145 2772052.745 1856983.361 1653185.189 723802.0314 298256.4284 2020309.222 1360639.312 1550059.204 1263447.118 592602.3015 537840.724 745237.7619 1279722.577 2928025.1 2824221.652 3289912.524 1489484.963 1859167.3 1128379.509 2153603.877 1125735.852 1577464.781 717669.6497 798153.9911 1560794.393 659158.6433 1770809.454 941030.8801 2134945.888 734104.8271 1517795.327 1466708.39 1240430.264 1764907.494 1054966.984 1274435.264 0 3065839.183 - - - - - 190.848 249.7 4 190.8483_199.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 554677.3107 0 0 0 0 0 0 0 0 0 0 0 0 1121467.421 1462298.09 0 0 0 0 0 477379.6554 0 0 0 0 963076.5307 1257766.523 0 1695354.281 0 0 1151249.372 0 0 0 0 0 0 0 471435.0284 923260.4091 0 1074405.572 1051089.321 1375604.357 1201069.755 785402.1788 1057903.236 0 763241.8291 1425506.672 2148997.561 2612263.192 1342894.838 900492.5769 884668.5018 2092430.593 1374921.441 0 0 2519074.582 1483663.206 2176631.03 2193191.788 3655850.945 1439692.712 2068723.53 1062044.709 972259.6061 1487185.48 2255863.754 1396097.46 1844747.561 2175896.113 2522922.346 934218.2047 3026352.758 850828.9209 142574.5269 142013.5887 274499.6519 284389.8192 0 454336.5633 652674.0846 1001830.674 1627866.543 2343266.422 472666.949 2571390.049 2243316.148 1986795.457 1346436.735 2469851.123 1591571.775 708194.6338 270905.5392 1834084.686 333318.4689 371311.9738 4002886.069 2712215.355 1955026.543 430579.8673 497439.5657 473419.3598 1224839.742 1876700.527 329453.763 1446033.027 1301170.295 441124.0582 1217446.914 411733.3756 484932.4951 446666.623 484026.502 1174446.405 495084.7428 1665950.52 374433.9172 515354.4408 533464.1804 756894.9274 464292.6812 421980.2085 380056.1993 326045.8496 1133187.339 1593002.257 1590380.761 1069146.629 543108.8708 775004.6291 2165874.467 965717.8764 708607.7045 5938169.878 3902470.108 1773336.178 572751.0702 616178.7337 1017817.462 382345.2085 812494.9307 896932.2008 829170.9269 1096070.875 331040.137 651417.696 774598.0921 676023.5251 904185.3946 1705096.567 1082689.18 829224.6542 743289.2048 761996.7465 628953.1465 601620.5724 1040552.927 1103584.565 472722.7711 893619.0135 705729.2205 1605022.03 709839.5264 681081.0607 622751.7065 665526.1755 1152228.342 801516.6398 648185.9138 1154582.577 1408277.968 0 878313.8791 - - - - - 190.8483 199.2 4 190.9119_50.8 3668240.599 26748209.98 12039640.13 11689242.25 0 0 986992.0643 601020.2894 0 526079.4608 0 0 0 515735.862 1021987.793 1293319.13 1002585.771 574607.7748 1157906.688 468449.8749 0 0 0 490351.0319 0 0 395558.7618 0 603281.6715 0 680579.7967 0 0 0 0 0 0 0 819513.3054 563749.7881 808644.1105 0 850648.7452 508313.6406 1236691.043 0 6662895.926 6998814.375 19823484.8 31566288.58 12049389.71 13044879.35 955143.1235 1361205.21 1545228.165 1435301.477 1409616.672 1202022.087 999492.1433 0 1129572.33 1333934.039 1563758.172 9812420.807 1742190.049 1861955.698 2016959.249 1445244.575 1418700.318 1168573.071 2029833.951 1552437.167 1042830.054 1044857.841 2079316.85 1423298.108 1856529.828 1493306.13 1526358.833 967633.392 1954861.154 1776037.977 1877093.562 0 1205176.257 0 1888817.377 1866890.772 1984753.004 2097024.53 1724041.691 0 981397.2458 1585221.453 6212052.977 5742042.282 20026258.37 27565802.32 9682916.385 8949494.743 628593.5461 759097.4513 980102.1141 700014.9806 0 2423972.87 1256496.906 1308784.489 0 0 0 1587920.717 1005326.715 905076.8074 2366605.257 803594.1718 1253296.432 2111208.292 1624054.306 3553437.637 776971.0324 1188969.79 909852.4805 718826.3919 0 0 1592370.333 1598399.6 0 0 1245250.733 925282.3058 0 977651.6813 0 1937734.458 1074483.836 1749282.047 1542738.498 2958850.481 803701.5591 396374.4256 9903017.437 9696031.542 24246812.46 24107085.5 10209869.17 9838358.886 630398.2968 541702.492 1651536.448 865730.8994 1571747.495 1222042.516 843939.8092 1803710.514 1841388.052 0 2200488.106 0 0 1556934.225 0 0 3611454.465 995879.2833 1046298.123 790251.9252 522835.6682 817178.6342 0 2158641.495 1561487.428 1174467.207 1057991.126 0 2015329.089 1958688.503 0 1443086.886 1085666.039 1002968.052 2138180.263 1387530.397 1310335.657 602476.606 0 8418671.013 9502109.899 23335273.17 1790368.263 C01485 Chloric acid;Chlorate 2M+Na Unique InChIKey=XTEGARKTQYYJKE-UHFFFAOYSA-M 190.9119 50.8 4 190.9666_80.8 1035205.919 1291907.609 818946.4712 0 470872.1719 1600108.077 1259534.777 1903306.811 1181210.428 832149.4204 0 2170561.843 0 1042885.863 0 2118256.902 2006441.665 2118182.761 2508238.402 0 0 1439615.06 1041124.798 1065147.676 0 0 1504600.764 0 0 1287598.309 1339738.495 1399133.231 868829.2628 1600494.339 1754760.474 0 0 778281.8086 921022.765 1593923.528 2259983.232 0 1792150.371 1135281.794 790729.6236 310361.5351 0 0 0 0 0 0 798916.8208 0 1222363.932 1059611.398 1336896.453 977777.0736 1404559.92 0 1582198.225 1088736.085 1065371.205 4555598.033 1033210.466 1134574.005 1330375.937 1001246.689 826551.7853 993245.8862 470141.0012 2011636.345 0 0 1450797.17 935136.8669 678205.6582 0 1036316.907 764871.5885 672405.569 1020162.863 1430123.606 706138.9275 894779.2116 800534.3878 959142.7739 526616.3404 0 0 843076.6437 0 616306.556 593557.1548 418748.929 0 661914.2281 0 655919.1272 0 0 0 1052350.504 1419310.88 0 696559.6344 1280872.715 1544892.7 1676176.308 0 0 0 1493852.276 1070418.254 1857920.651 2274547.348 1654112.955 0 814044.8204 2248480.976 0 0 2042004.064 878018.6459 0 861204.7416 0 659607.1534 0 0 0 824643.664 228125.5032 1175345.645 0 0 0 0 0 2955370.066 0 591956.586 0 0 0 0 21431.15401 0 0 0 1115440.838 0 0 1762847.887 1945714.467 0 661097.1704 626819.1469 654284.6551 1540360.649 2362321.975 0 0 0 0 0 0 1003250.596 0 802637.2165 936637.2326 0 23345.15222 0 0 28975.45629 1166662.466 0 0 1076995.067 1369886.231 0 720016.7003 0 0 780697.6457 0 0 283062.3816 383271.8252 1929976.063 C06670 24-Dichlorobenzoate;24-Dichlorobenzoic acid M+H Unique NA 190.9666 80.8 3 190.9793_16.4 2441596.123 244689.8833 216350.0171 220000.4855 259895.4145 331235.8276 313142.1188 277199.193 297121.9584 271772.4477 293681.4324 317586.6339 276423.8177 241272.5863 250994.3289 263487.0754 291378.5353 249876.6946 244514.9314 217480.8831 220297.1687 212238.2049 226680.7102 209853.2714 236766.4705 249964.6116 266612.6878 253998.7981 251872.6172 273972.1379 231379.7142 173921.9601 275173.2787 117665.9349 228446.99 154077.7026 205600.9095 219305.6762 230746.3587 205461.095 197869.7969 227310.2432 204033.3987 248774.0561 239936.7766 258718.9728 135388.7161 0 169266.3266 524167.4231 416844.255 293517.0295 421858.0735 676450.0727 681841.5627 577934.0182 769967.9681 481917.0433 500146.5986 760266.418 452581.1842 467765.4182 322370.206 1728351.608 606306.3545 223660.7101 242961.5627 251942.7737 140323.3627 175151.1171 157224.62 193473.7086 212898.9164 260949.7768 155513.1236 0 0 173201.0428 245416.427 189129.5659 112652.0214 0 112200.658 212808.6438 132269.7496 92886.90926 0 94612.68349 104020.8474 186223.7987 106635.0707 137632.684 114308.2488 67511.07341 0 0 0 0 271834.1273 0 593193.2779 589445.5775 323580.6184 409225.9148 449456.7582 561357.612 359420.8505 459614.9006 381179.7646 196330.5457 340636.7995 514170.487 262809.4795 398564.4949 306266.0782 585513.4415 516301.5762 316247.9987 290879.5241 277861.5108 305186.3462 393531.7193 325753.523 397188.322 236803.3208 102811.2703 529560.0279 215105.6363 222716.0293 857596.94 179053.3407 168342.6384 160957.7495 150520.3404 469296.6467 198951.4719 175482.6088 151732.9854 172143.3547 178429.0973 175285.4793 250553.1028 0 0 0 210143.9467 172108.1025 201390.9833 219046.9468 264608.9111 227702.7671 239075.7128 233834.9251 227121.7608 222994.2083 224653.6676 200437.0463 1014477.051 225693.2222 234919.3466 216481.2988 247274.837 207210.3075 233085.9765 214008.8836 226999.0971 222517.7544 233987.6373 233081.4486 208187.707 241630.0411 229161.56 222990.5037 209332.843 1865150.293 211354.9424 229350.2893 222812.2708 212278.8309 211747.0136 219158.0851 210974.8083 220766.5031 229053.9206 228491.4373 219420.2891 231221.5288 166355.8729 163442.4033 166747.5325 194338.8473 - - - - - 190.9793 16.4 4 190.9794_158.8 3451172.14 1534883.519 0 0 868510.6238 854860.1848 3145957.546 3234969.918 1582922.597 2806109.524 2641989.138 5361321.056 7036373.254 2277024.077 5240309.456 2840845.061 3443738.495 5641289.793 2952191.841 5274036.755 4093248.248 3369061.231 4764542.307 4729417.607 3684871.119 3908288.907 4447914.198 4800082.204 6876694.257 6327727.039 4210151.159 5151683.88 2694343.828 3688986.91 5161324.694 2719363.152 2120797.84 3191755.982 3629599.571 3479509.658 3236372.053 3267079.37 3096819.617 2492307.998 4037352.214 3373025.887 0 0 0 163722.0099 1097078.726 608747.7405 1518697.318 2990641.503 2995930.722 4908102.634 5446681.709 4201186.834 3205926.809 4341765.313 4743498.212 4448001.302 3427448.512 3195167.731 3226193.589 3580555.185 4175998.156 5075013.724 2109675.022 3961021.413 4264742.417 3603527.515 7001254.296 2932364.396 6591489.358 2495464.045 3539812.112 4478305.948 4275113.692 2810923.202 4789534.535 5679782.751 6055002.064 2954072.927 2034626.056 3080302.051 3726551.48 3792296.886 4606971.008 3003482.625 2441160.652 2160340.125 3372342.318 3170265.791 1339129.437 767980.682 549406.6116 1493495.342 879475.8001 858769.7149 1242589.58 3378568.215 2377267.616 2987385.721 3735067.082 5296971.776 2575849.884 2111660.901 4255571.537 3932998.858 4917042.107 4070191.142 3551065.756 5135885.05 7341262.234 3993436.952 4044978.701 3160174.328 2706998.754 3107381.725 5032316.342 5417533.201 5004144.934 3811432.374 3087315.802 2654550.691 2909354.244 3280605.107 3333329.957 7604893.773 4602585.546 2518378.96 4555992.829 2254995.951 6971094.817 3486598.313 4059096.611 2038075.927 4078990.871 3027248.072 2217957.668 3018405.807 987024.9405 611304.7886 883047.2816 1044988.75 647289.7851 714732.6265 2596269.903 4712360.673 2944977.435 2139647.17 3152297.54 3816630.169 2397977.133 3336015.229 5238599.712 4866979.027 5220332.229 4389451.693 1970793.065 3552425.197 1132736.514 2542250.324 5609770.274 3465721.749 3372074.477 4451690.506 4513759.655 2971680.256 4213135.264 7411934.424 3706073.829 4093286.121 1423577.026 2898300.245 3142718.063 5583985.252 3623376.15 3875847.56 3045658.116 4138907.295 3010986.536 3042457.156 5353041.888 5786080.121 2442878.694 477791.3932 626540.9544 1776787.987 2262974.075 - - - - - 190.9794 158.8 4 190.9794_280.7 8833433.732 1046614.494 1357006.133 0 4527855.541 6284947.676 6456384.153 6322054.988 5253640.998 4435575.157 6726074.303 6848871.026 4099696.213 5458071.586 3698049.107 7320076.442 7789345.71 7011077.163 6043698.318 5840542.345 3775608.75 4662851.112 7415193.381 6656384.85 5466836.632 6051649.711 6160979.195 4098953.748 6872834.151 6009804.749 6690252.705 6524598.961 6075770.505 2255840.622 1581542.03 4795430.083 6073449.725 4332636.074 4950568.045 5480337.435 5570330.602 4673501.149 3086235.507 2408822.917 6049392.269 4458946.448 199456.0726 105579.78 0 1038206.376 1142144.192 911003.9124 4638866.844 2462823.506 3795794.108 6105538.329 5376332.194 3085146.38 7180122.073 4724512.168 4730632.095 4515548.292 4761712.767 4131068.242 6838607.995 7476614.999 6835476.862 3770518.599 4790128.143 6814413.291 6613713.806 6601076.051 6857467.901 5307206.919 3208628.945 6284419.847 5204883.032 7057446.633 7330737.994 7059456.523 4407958.513 7540036.69 7899453.122 3396948.18 6158124.47 6682616.515 2446330.307 5303248.603 6458938.03 5366571.95 4429693.665 4155677.993 4214806.872 6268875.143 878981.8624 716813.521 802118.8493 880156.8195 728977.7863 799395.4417 3703677.262 1565267.741 6145834.973 4916909.948 7548696.716 7334731.138 7021454.615 2515541.181 4659973.827 3758858.106 3980730.577 6583729.435 7930493.299 3089746.322 7134551.71 3932927.856 4950967.999 4707551.961 3886457.712 1781359.237 5138873.6 5717739.769 7150930.142 7556466.092 5010990.363 6950902.805 5947553.14 7152077.369 8514699.864 5610863.855 5284592.657 4779328.351 4054765.546 6150706.762 7723854.65 6090573.412 3640154.549 6154334.912 4483499.012 2393502.82 4866461.506 5042605.233 1314325.224 1263011.692 728722.9301 640402.1471 600466.7475 775900.569 4418576.281 3693404.2 6074853.472 8044833.094 5182517.858 6532091.433 7411968.83 5778127.029 5214811.709 6192254.516 9237728.219 5345864.008 4911338.709 4797315.395 5293665.84 5363959.266 4904554.842 5983894.287 5640733.695 6429764.047 7885687.166 5707282.448 4370627.94 6028310.151 5703936.939 3385235.362 6107152.41 6011877.684 6101115.358 5537131.233 5832043.104 3835551.456 7922590.791 5884920.041 3777264.512 5227765.117 6453772.77 3821431.932 4516810.708 1512617.434 1105387.648 1501307.527 1582861.468 - - - - - 190.9794 280.7 4 190.9922_77.5 652990.3335 0 326657.2163 609356.31 2052308.819 1766622.622 836172.9991 1192550.912 1207828.12 1981211.792 2876331.625 0 2357123.078 0 1119739.86 2021379.671 2137305.667 959387.6157 1859393.092 1373916.54 1519583.348 2743914.039 1521965.722 1413762.425 2506874.623 1556498.235 1320032.19 1598397.631 3416621.195 1480085.892 1582622.206 1341402.684 1595595.173 2008278.813 1917960.819 1231449.081 0 3105434.284 1189902.13 0 2064356.488 2456575.625 2258337.196 2042033.743 1506244.848 1560109.892 307284.2572 409632.4278 414764.0054 334760.1922 0 885020.7234 1543171.018 705198.5142 0 1086417.086 1650665.108 1688829.352 1935107.505 3391576.569 1969222.106 1842803.659 0 1674694.337 1904232.5 1574046.617 1431030.064 2499985.993 1250140.456 2679466.551 1387532.092 1521796.928 593305.116 518914.923 1807183.539 2144392.405 1627556.644 1287811.074 1511456.579 1612474.743 1964535.17 1808693.807 1800299.175 3245410.953 1755129.164 4623891.956 1834126.742 1593285.91 1120743.029 2208477.869 989073.6703 1729431.456 1230738.501 1741377.652 0 213630.9477 473838.7096 703438.1802 721639.8786 565778.67 791761.2452 769177.774 2143795.016 1268003.491 4286009.131 1664770.279 2313725.612 1933246.616 0 1214227.821 2178186.686 1350071.244 2238318.36 1756603.963 1494811.561 1504580.819 1505436.551 1630032.385 1706334.074 1626926.651 717807.5283 759029.9378 1966624.258 1921678.052 0 0 1405749.784 1987140.365 4803280.264 2792561.665 1846818.711 1612105.247 1802065.12 1358729.561 3109385.214 1707284.754 1488357.888 1978150.337 1721455.59 1584044.484 1361189.716 1336902.34 578843.4043 656584.8706 614560.2498 471702.6499 606288.7364 728749.0555 676158.7479 669723.0146 1790466.597 1047950.141 1259529.042 1265108.779 1727536.169 1864473.682 1713656.268 2719854.204 2342684.614 2425399.709 2475574.83 3116080.717 0 1762537.867 784768.2975 1861338.447 2258427.553 665524.0128 635307.6165 2280322.897 1985585.147 2205804.266 896810.2627 1698838.288 0 3092656.963 2139961.03 1366290.1 1970016.337 1706964.395 2701712.64 2058034.875 1984976.861 2000019.284 2951693.774 1360027.325 1019670.365 542078.711 540205.8514 450916.8766 1149217.393 C00026;C03716;C05406;C06030;C06316 2-Oxoglutarate;Oxoglutaric acid;2-Ketoglutaric acid;alpha-Ketoglutaric acid;Oxaloacetate 4-methyl ester;5-Hydroxy-24-dioxopentanoate;Methyloxaloacetate;Dehydro-D-arabinono-14-lactone;(5R)-34-Dihydroxy-5-(hydroxymethyl)furan-2(5H)-one M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=KPGXRSRHYNQIFN-UHFFFAOYSA-N;NA;NA;NA;NA 190.9922 77.5 4;4;4;4;4 191.0012_287.4 0 0 535917.5153 775550.3213 0 0 523737.6275 232780.0359 0 514726.0796 0 0 0 0 391671.2386 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 654622.214 0 0 0 0 509916.4699 451008.6747 0 465576.0749 281853.4433 831962.9037 0 0 0 0 447181.4101 0 0 0 598920.9593 0 0 0 836846.0236 0 886243.2379 0 0 0 508318.5379 0 0 0 210449.3083 453001.8354 0 162910.0021 0 953802.8183 816444.797 0 637981.2053 369021.9048 0 0 0 239421.1996 209598.4763 0 372673.4639 0 0 0 0 0 0 0 576865.3053 107698.8647 0 0 0 777533.0839 299021.6514 0 0 0 0 0 0 0 0 858693.4423 345893.2664 661443.222 667895.3829 0 455038.8683 0 231980.9772 0 0 352911.0786 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154764.0276 0 0 0 486391.9456 0 566277.7886 547980.6129 0 410232.1222 397907.7926 325316.2373 356985.5533 0 0 0 0 0 0 710069.5039 0 0 963126.5212 0 551010.3891 0 0 0 0 0 0 0 0 0 0 0 966967.3528 0 0 0 0 0 0 549024.3389 0 225488.8882 0 0 0 0 0 528569.7477 607685.7973 181514.1285 0 C06336;C06674 3-Sulfocatechol;23-Dihydroxybenzenesulfonate;4-Sulfocatechol M+H;M+H Multiple NA;NA 191.0012 287.4 3;3 191.0235_73.2 881013.1478 0 0 0 0 1573094.195 924779.3687 0 1198913.866 700831.8911 0 0 0 0 970178.7165 1602289.47 1023841.568 0 0 0 524716.646 0 0 1733899.37 1572054.214 1431803.999 0 0 0 0 1849219.684 0 542041.9285 0 1201274.585 0 0 0 973922.4525 0 1630657.967 0 0 2352691.373 1072257.719 0 0 0 0 233580.6224 0 0 543751.9558 694993.1299 0 904675.5508 1118670.349 1095703.07 0 0 0 1584645.17 2307091.659 1313917.513 0 0 1644810.426 2024957.723 1163270.927 0 1463677.918 1294188.236 441185.7031 615272.6599 1297956.359 2746213.3 1551129.526 1518575.438 1333448.18 2194013.738 1649275.79 1758844.945 1248896.369 0 1626505.632 2017037.895 1324381.326 1414342.454 1484424.789 0 1068519.123 0 1683381.063 1256139.785 0 0 756750.484 0 0 0 461465.5352 722361.9086 0 0 0 0 1298480.411 0 0 1168174.537 2602679.585 1215696.334 1293646.394 1463942.649 1063922.529 1227474.691 0 1609697.887 0 1785395.774 626297.1718 693555.679 2060582.957 0 1284604.06 0 1375597.841 1471947.499 0 2548872.125 1589873.085 1384991.054 2019883.095 1162970.627 0 0 1077640.227 0 0 1234493.752 966133.2567 1329574.632 414685.6051 403134.3834 0 473889.8035 0 0 623794.8776 1010412.421 1248757.224 870702.2306 1125565.72 1139821.026 1302634.091 1364336.617 1079750.404 0 1384874.191 0 2047290.248 0 0 0 0 1121291.893 0 593592.4945 669036.1494 0 0 0 953715.172 1399688.504 0 2200259.76 0 804947.4459 1911005.278 1081548.448 0 1663267.508 2309364.676 2035921.924 0 1221241.308 0 0 0 0 2182217.877 - - - - - 191.0235 73.2 4 191.031_46.5 0 0 0 0 5387979.876 5491404.453 1440734.463 1573092.606 1675797.351 2003893.39 2073893.688 4407495.005 5014385.725 1537758.163 2227952.603 2587493.831 2780198.36 1305695.678 1605037.062 1415375.789 1881799.309 1448872.291 4686488.075 2915355.819 5574479.218 5212123.091 2402631.943 1619113.96 2221457.925 4390742.858 2578956.829 2646536.307 2652520.63 1911623.824 1193081.694 2983215.199 3859586.526 1849821.288 1311803.169 3214579.428 944682.7195 2608402.248 1947546.24 1601840.668 5061641.463 5575189.161 0 0 0 2403858.746 0 563716.7779 2745571.07 2830557.6 1641017.099 1317871.371 1623110.605 1876825.692 2933904.365 2580567.659 2136068.82 2550255.621 3110428.282 1943032.146 1258352.935 2164799.648 1486412.146 2103115.447 2899632.337 2608216.689 1728663.541 3584597.015 2960636.312 2913853.316 4011109.634 1920387.442 2651071.585 1523149.647 2304189.136 3245344.127 3498008.222 2656458.905 2461454.931 4918610.281 1498089.627 5726609.595 3187659.547 3132442.298 2244521.156 3840445.512 1954506.829 7327590.602 4777242.346 4463860.053 0 817462.0523 0 0 0 0 2601920.769 2885720.485 2779664.042 1980098.802 3795805.977 537463.706 1968005.656 818278.9803 0 5720028.43 3690501.88 775315.9123 3698332.634 1704786.655 1890117.831 2125952.402 1975075.625 2670155.869 1485697.797 1628492.911 2262620.568 2532870.021 1737984.588 2526126.541 6722620.87 3007935.65 1600564.078 1706307.458 4533619.48 5463623.885 2972054.445 3206056.687 5993835.887 2573557.639 4483054.315 1477060.603 2234666.03 4097253.376 2936981.213 2674247.535 4609130.571 4086292.776 0 0 0 185242.1853 826432.4531 0 2479485.255 2527066.324 2115111.97 1333739.856 1610090.791 1985704.286 3097842.08 3382075.797 2798986.454 2167882.416 2264216.828 4274884.588 2992774.661 3911821.96 2110212.038 793119.3654 1768493.057 4337563.939 1507682.724 2474621.912 2163036.099 4264392.083 3301779.37 1624949.618 1317102.331 2522905.403 3104000.141 9330417.254 3915255.825 1576949.052 1618761.489 2802320.334 2730426.895 4115483.208 2819930.528 1399672.666 4603635.377 4034600.281 4162904.158 0 180398.9472 0 857868.1272 C00544;C01161;C01839;C03198;C03235;C05343;C05577;C06207;C06672;C07087;C10331;C11527;C14109;C16215 Homogentisate;Homogentisic acid;25-Dihydroxyphenylacetic acid;25-Dihydroxyphenylacetate;34-Dihydroxyphenylacetate;34-Dihydroxyphenylacetic acid;Homoprotocatechuate;Orsellinate;o-Orsellinic acid;24-Dihydroxy-6-methylbenzoic acid;24-Dihydroxy-6-methylbenzoate;46-Dihydroxy-o-toluic acid;(S)-4-Hydroxymandelate;(S)-2-Hydroxy-2-(4-hydroxyphenyl)acetate;L-4-Hydroxymandelate;L-p-Hydroxymandelate;4-Hydroxypheoxyacetate;(R)-4-Hydroxymandelate;34-Dihydroxymandelaldehyde;34-Dihydroxyphenylglycolaldehyde;26-Dihydroxyphenylacetate;Vanillate;Vanillic acid;4-Hydroxy-3-methoxybenzoate;4-Hydroxy-3-methoxybenzoic acid;2-Hydroxy-6-oxoocta-247-trienoate;26-Dimethoxybenzoquinone;26-Dimetoxy-p-benzoquinone;4-Hydroxymandelate;4-Hydroxymandelic acid;4-Hydroxymethylsalicylate;2-Hydroxy-4-hydroxymethylbenzoic acid;12-Dihydrophthalic acid;Cyclohexa-35-diene-12-dicarboxylate M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na Multiple InChIKey=IGMNYECMUMZDDF-UHFFFAOYSA-N;InChIKey=CFFZDZCDUFSOFZ-UHFFFAOYSA-N;InChIKey=MTZQAGJQAFMTAQ-UHFFFAOYSA-N;NA;NA;NA;InChIKey=YUGMCLJIWGEKCK-UHFFFAOYSA-N;NA;InChIKey=WKOLLVMJNQIZCI-UHFFFAOYSA-N;NA;InChIKey=OLBNOBQOQZRLMP-UHFFFAOYSA-N;InChIKey=YHXHKYRQLYQUIH-UHFFFAOYSA-N;NA;NA 191.031 46.5 4;4;4;4;4;4;4;4;4;4;4;4;4;4 191.0403_77.5 246197740.7 79183491.3 89239465.82 102747932.2 576584479.8 600936312.2 291229194.6 404216249.4 487660187.6 640945194.4 650758794.2 674396196.4 545373410.3 542875913.5 427661765.7 762177396.2 509474640.2 310992967.7 506077933.6 473151422.7 535997319.7 811809856.4 387781131.8 527163144.1 585431168.8 604844309.9 503203815.6 528926553.7 751147982.8 582304930.7 586671438 516601293.2 568876621.1 676016850.3 631051893.1 502642250.8 604690525.4 722603637.1 461110972.7 559638579.4 694655206.1 822844594.9 749827655.7 751145952.8 595910635.3 598364809.1 123745136.1 131734256.8 122027142.9 148457738.4 157522754.8 161857307.5 253017631.6 259034697.9 538950898 381058212.1 499141343.2 460319691.8 471734735.1 678112569.4 487341785.8 586585136.9 857338362.3 550915915.3 551043968.7 423908289.3 385503675.8 636931624.7 578307464.9 681745202.4 541273632.1 511792009.2 241313318.2 248580049 633784537.9 754127788.5 590701070.7 499712713.5 508815337.3 639261024.5 653342100.3 575661864.7 677883533.3 924299300.8 593489474.4 838393661.8 616926176.3 585141269.9 532290720.7 780247091.7 451692508 600139856.5 516036289.5 500348265.4 153408228.8 154851297.3 134771599 155237246.8 190727271.4 182907056.3 239147162.2 230762872.1 611184345.1 427896039.3 691833122.7 483857489.8 594653826.6 542654003.1 574181513.2 456100011.5 727975854.4 444276389.9 686298345.5 567915865.5 473001128.1 507778123 484998993.8 584693685 577214222.3 584152347.8 225052317.9 226523945.7 624887315.9 602002390 770287170.4 635002784.6 590174982.8 582521602.6 979046942.3 794705801.9 655660656.4 577073294.9 706231993 458839244.4 935508688.4 500561470.8 506253777.8 588214075.3 657032235.5 513939519.1 427341472.1 419290502.4 176399383.2 173620548.4 160743535.5 200722287.4 242386086 239975821.1 260624805.8 265187231 516784326.3 372687970.3 394311485.3 370996389.2 554757407.8 584043596.9 570085955.1 610087184.8 496636752 620698996.4 672606123 832923842.4 555737032.5 561438883 518467121.4 570955583.1 491524191 262790587.1 259722993.1 649497615.7 625489403.5 645363735.7 347015281.9 553615168 746178970.2 1015331586 622361404.7 499197830.2 787387216.9 561228486.9 667793213.1 603494708.5 624694512.3 605883758.9 736336715.5 445508695.9 431118267.7 239596729.4 237898879.3 212447330.5 451640388.9 - - - - - 191.0403 77.5 4 191.055_36.8 0 0 0 0 2455742.958 2360654.683 698419.2816 3415672.443 3362293.498 776901.9673 1373166.338 0 4525455.814 0 401124.3165 0 0 0 0 0 1098977.513 0 0 280001.9186 2161095.129 2392206.516 0 1464925.28 0 0 0 2301382.162 1788390.213 0 0 0 0 0 143759.8205 919725.2821 0 0 0 0 1774424.583 2350566.717 0 0 0 0 0 0 1380585.722 2084518.5 0 0 567791.8775 2805842.445 0 1075678.375 0 1732201.781 0 2564462.702 0 0 0 0 6096030.983 1487470.821 0 1740068.25 1172121.769 1080423.539 1707350.372 1240559.003 795902.6479 585973.3777 1389485.867 4594598.942 0 0 0 1562052.698 0 2504610.902 1744080.492 1458627.976 0 1309655.156 818793.3641 962603.204 1107718.372 1121040.016 0 0 0 0 0 0 760830.4445 550845.3976 2208590.519 0 0 0 0 0 0 5470997.045 1688993.896 0 1431404.411 1875911.83 1895595.561 0 1813241.748 1025109.712 0 0 658274.7139 847399.7198 0 0 1513842.396 0 0 2560732.687 0 6475356.743 830824.408 0 2895523.929 0 0 0 1434383.59 0 0 0 1084002.906 871621.0478 0 0 0 0 0 0 819238.599 1235900.269 4561515.486 0 0 0 1790255.913 469106.841 0 0 4239540.573 1226808.98 0 0 0 0 0 1901544.336 0 1216181.295 648713.4764 819874.9089 0 0 0 2406991.576 0 1635771.91 776276.9435 0 0 897972.7428 0 760903.3816 0 0 0 963475.1316 1092432.545 0 0 0 0 C00944;C04049;C05601;C06201 3-Dehydroquinate;3-Dehydroquinic acid;5-Dehydroquinate;5-Dehydroquinic acid;4-Hydroxy-4-methyl-2-oxoadipate;4-Hydroxy-2-oxo-heptanedioate;4-Hydroxy-2-ketopimelate;4-Hydroxy-2-oxoheptanedioic acid;4-Hydroxy-2-oxoheptanedioate;24-Dihydroxyhept-2-enedioate;24-Dihydroxyhept-2-17-dioate;24-Dihydroxyhept-2-enedioic acid M+H;M+H;M+H;M+H Multiple InChIKey=WVMWZWGZRAXUBK-SYTVJDICSA-N;NA;NA;NA 191.055 36.8 3;3;3;3 191.057_77.8 1141029.988 0 0 0 0 0 0 0 0 1576050.338 960935.7693 0 453415.7291 0 0 0 0 0 0 1051644.686 1353179.2 0 0 0 1114563.502 0 0 0 0 0 0 0 0 0 1015402.269 0 0 0 1009151.537 0 0 0 0 0 1475178.428 0 0 0 0 0 0 0 458247.5133 588386.0107 0 0 803088.8467 854165.9571 0 914893.4274 0 0 0 743543.3751 1272840.873 0 870535.3453 0 0 907283.9559 1575254.575 1377998.368 658185.1473 523938.158 1595043.745 1667145.034 1444232.366 1112241.14 0 0 1604474.492 1393016.63 0 0 1672582.985 0 0 0 0 0 1024712.654 0 1255415.701 1042187.681 0 0 0 0 0 0 526156.0348 543750.0146 1411234.93 1164378.404 0 0 1322858.469 0 0 0 803228.6101 700727.4066 1235912.859 0 0 1503628.923 0 0 0 1165192.962 0 594599.7868 1329130.328 0 0 0 0 1429872.786 0 1733450.752 1585910.132 1438645.172 0 1528377.001 0 0 1500210.008 0 0 1301937.301 1186992.546 0 0 371562.4398 0 0 0 0 472063.4413 550995.6013 930353.3005 1168477.664 0 0 1204475.443 1351093.033 0 0 1248833.76 0 0 0 0 0 0 0 0 0 697867.4595 0 0 0 861905.236 0 0 0 0 1647490.472 0 919400.6905 855039.4818 1463636.12 0 0 0 1093744.251 898939.6735 0 0 0 1846593.767 C02147;C20608 Dihydrolipoate;Dihydrolipoic acid;Dihydrothioctic acid;(S)-2-Chloropropanoate;(S)-2-Chloropropanoic acid M+H-H2O;M+2ACN+H Multiple InChIKey=IZFHEQBZOYJLPK-UHFFFAOYSA-N;NA 191.057 77.8 4;4 191.0622_67.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 675693.5807 0 0 0 0 0 0 0 0 0 1836074.123 1652302.415 0 0 0 0 0 0 0 0 1637254.241 0 0 0 739613.5574 0 0 0 1375044.008 2099076.498 2104258.89 2283858.182 0 0 0 0 970916.4184 2335704.833 290977.9344 926840.6123 0 1078165.881 392576.0525 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 856006.5073 0 0 0 1362189.04 0 0 0 0 0 0 0 0 0 0 5176505.718 0 0 2305721.836 0 1817019.238 1684822.26 1962608.654 1767851.156 0 0 0 0 646619.594 371912.9328 0 0 0 0 0 0 0 0 0 0 0 2666615.655 0 0 0 0 0 0 450794.0411 0 0 0 0 0 0 0 0 0 2137437.912 0 0 1921148.727 0 0 1273302.876 0 0 2337684.467 1564810.889 2270872.025 0 2021412.732 0 0 1584323.318 0 1008900.407 832636.3005 1714901.957 0 0 0 1412610.733 1666777.593 0 0 0 0 0 0 0 0 7716204.509 1850631.371 1719628.464 1098631.406 871942.5144 1289009.83 0 0 803351.7365 1764948.206 0 2555207.936 1872333.566 0 1586621.048 1440120.471 0 1457721.928 1043404.407 0 0 1120216.389 1416605.661 0 0 0 2570071.511 - - - - - 191.0622 67.8 4 191.0663_93.9 2783020.536 2804220.774 3445499.831 2093888.126 4970663.81 4321462.551 266563.1593 401001.4904 6402665.981 1714570.501 1444006.163 3860933.489 4004370.293 1807760.475 1677191.221 1281441.069 1503009.274 344862.8545 1088517.613 0 1112592.645 1273702.078 467865.3155 520164.4338 3998340.729 3686161.469 1442021.499 1272005.2 1115637.405 1677208.371 0 722663.4676 1698241.153 794788.7299 836391.3819 2496311.457 1593191.438 1026716.118 608382.848 1529912.529 1033900.73 1324706.577 1170382.844 593460.9184 3671393.472 3602654.994 2602361.172 2175870.06 3464358.74 3863601.555 2522601.68 3284037.839 1264302.179 848990.5705 0 471502.1157 820633.8891 1004329.157 1746710.268 2209970.859 0 2009238.732 2463917.226 1363278.885 0 0 1186549.158 0 2720109.852 1050339.754 1375677.574 2180187.317 731892.0328 0 2389402.987 1514486.028 2490874.956 1576706.237 1259912.576 1400372.909 1429124.681 475489.6514 1673648.183 477158.974 2147161.94 2462043.817 1735290.147 661835.4267 759602.8764 2418949.301 2346791.215 1834808.903 4843849.809 5770771.316 1351262.204 3517998.558 2582019.625 1263413.66 1012332.123 1606597.95 570229.3103 592234.9278 1240001.341 656518.0154 3028540.994 0 845359.4754 0 0 6733539.296 1827557.398 890029.9699 2601021.316 2893987.426 694346.4652 1356159.968 1174461.644 1284666.701 2067983.876 1016687.222 771924.6699 362574.0394 1540618.545 2009885.688 4381731.092 2505075.048 1694400.264 1743669.871 2658302.301 5942431.201 5293750.643 2513672.904 4177826.323 2488629.8 4186112.517 793807.6766 616052.2255 801768.0163 1730825.032 1379507.66 1623403.481 1621947.251 1076687.085 972396.9415 1117525.238 478439.6691 638017.4175 1204933.264 8370.756707 207660.2831 432745.4249 451841.4675 370239.5318 0 1802745.652 2237598.033 2882140.61 3701090.474 2198979.982 2920635.775 4458294.052 3449053.591 3031370.696 0 1822497.835 2359042.275 1317998.264 0 143781.939 2604377.356 2098783.739 3047094.508 585190.3123 3394791 4411166.55 3251496.74 2369466.344 1622196.56 2735480.965 3217645.815 3460877.49 2272028.374 1316704.448 2461643.411 1848661.157 1302288.46 1338159.062 1759640.632 1258950.081 1006470.678 5116257.422 C05829;C08266 N-Carbamyl-L-glutamate;Carglumic acid;L-alpha-Amino-gamma-oxalylaminobutyric acid M+H;M+H Multiple InChIKey=LCQLHJZYVOQKHU-VKHMYHEASA-N;NA 191.0663 93.9 3;3 191.0767_96.8 35162451.41 3855876.286 4157827.795 7293300.712 8149581.128 7781631.77 9616341.026 5295563.134 3462916.44 6904235.711 11877078.76 7774118.831 15068245.43 7566017.441 10960347.96 8922962.797 8725317.781 4707298 3428785.201 10767181.58 11829787.12 9069467.799 5281483.687 6952284.993 9036993.747 8316730.84 8427444.097 4602919.312 11921551.86 5953828.011 5023324.806 7680157.515 15376904.52 6116834.757 7764937.088 4160932.219 8702649.511 10775279.14 6245081.662 10555429.73 14111986.12 7941710.432 7647805.449 6780650.421 8431319.026 10057449.74 10837792.92 10339385.55 15390850.77 21276970.18 9394703.07 7895195.257 5908630.004 6781275.55 15045689.22 1304686.28 4116527.388 3191880.997 10358380.61 8311179.881 13317205.5 10295873.41 17984897.87 10134155.83 10823855.34 8376936.191 2159888.534 8273439.632 8140433.756 11131022.27 4774000.378 8985596.179 4949888.968 4842440.43 7910157.685 4885887.492 5100698.578 3461400.356 7615812.168 11225485.14 6858243.64 10142776.55 17589019.17 7053305.125 10389209.65 6514857.529 9151404.26 2016494.744 6237297.242 14996758.82 4512824.201 2848711.666 9343443.189 8782194.6 11046837.63 11680199.17 19450785.28 13925645.64 12150811.17 12284377.56 4661567.143 4616855.618 7356740.068 3332179.996 7581574.09 7966997.455 8611962.269 9143075.792 14319822.48 6296139.646 26862165.51 5288311.528 12144966.93 5344389.242 3485531.342 4809861.018 5677057.069 6086135.57 7167786.792 7969152.523 4439505.741 4588267.826 4552048.343 8578180.704 20453968.5 6022782.29 9519615.285 5277523.148 14466780.34 19849665.58 9884752.262 5459009.601 6633254.532 5770365.512 10346192.3 7028558.732 6333000.899 5937534.316 11493892.73 7274317.186 8015346.918 7870668.315 11452132.04 12761697.59 14973460.34 13088041.41 13048801.65 12906412.86 5325729.585 5380437.984 7047301.793 6077233.896 4058819.736 5912295.457 6148994.969 6990338.281 9174570.763 7786274.27 5204322.456 9773629.72 15642394.56 10430907.22 10977515.36 7244727.734 10574372.36 6769058.293 5117239.595 5237649.114 5273499.663 7233092.564 7678563.677 6921605.827 4637878.847 6991164.358 8300688.614 9648727.252 7176117.698 5437530.578 9391495.522 4963209.467 7314384.742 6349483.836 8810352.584 8020259.354 9115445.432 9207618.525 9395466.96 13442621.12 14580145.67 13964940.33 33205348.29 C00047 L-Lysine;Lysine acid;26-Diaminohexanoic acid M+2Na-H Unique InChIKey=KDXKERNSBIXSRK-YFKPBYRVSA-N 191.0767 96.8 1 191.0884_78.3 469983.4041 0 0 36444.64791 1645360.47 1734133.79 740081.3667 1019236.224 1305695.373 1918566.819 0 0 2526921.838 0 975440.4436 0 0 612593.6177 0 1371485.723 1653433.844 2313182.631 0 2045559.323 1500011.518 1793257.414 0 1382133.568 0 1398553.981 0 1238915.229 1581677.913 1989002.33 1747510.443 1464240.858 0 0 1296371.432 0 2165594.888 0 2187522.392 2021804.484 1695659.754 1766683.008 76989.5482 4534136.886 0 95376.96652 0 503467.2564 545546.2338 567690.8092 0 1092801.775 1644621.534 1437960.844 1408835.89 3031743.39 0 2069510 0 2034700.569 1765351.417 0 1117425.344 2711046.169 0 0 1369372.993 1194629.695 270495.8267 341596.9427 1841811.785 2124997.459 2031557.56 1296956.697 1237592.956 3536087.078 3724105.698 1360558.003 0 0 1585548.746 4819875.198 1529453.677 1673724.354 1663688.431 0 1027768.194 1752911.828 1301317.068 1195610.011 0 0 150995.8006 0 0 767022.933 911795.4142 900441.7467 1685118.099 1521453.939 0 1393617.356 1890445.965 1566535.168 0 1278220.696 1957968.709 1296176.855 1625791.144 1420722.595 1320701.913 1384487.998 1251861.011 1542727.382 1398126.01 1790747.562 876654.4414 837367.6222 1675825.976 1323315.905 1852192.194 3136510.974 0 1610417.226 5971905.102 2123387.306 1650771.661 1545819.699 1674436.297 1282548.596 3974278.281 0 1406704.438 1461731.342 1474143.74 1436463.114 1279549.907 1361187.687 776734.9719 712362.8458 751583.4536 0 169626.971 206562.1041 355011.4153 399493.2489 1504616.782 886678.3146 1032840.191 579004.171 1895681.897 2072800.451 1882038.931 0 1653967.751 2395558.68 2325367.927 0 0 0 1420905.804 1985008.858 1481326.806 342076.9542 283373.5149 2026115.293 2046126.858 2611545.002 599228.616 1932854.02 0 4240404.343 2080971.819 1339593.223 0 1964902.771 2938615.357 2051194.065 2017422.546 2308001.064 0 1253086.035 1083206.505 0 470309.2178 0 1144648.894 C02345;C09757;C10276;C10325;C13632;C15050;C19520 (2S)-Flavan-4-ol;7-Hydroxyflavan;Pinosylvin methyl ether;5-Methoxy-3-stilbenol;Deoxylapachol;44-Dihydroxy-alpha-methylstilbene;22-Dimethyl-3-4-(acetyloxy)phenyl-4-ethyl-2H-1-benzopyran-7-ol acetate;4-Ethyl-3-(p-hydroxyphenyl)-22-dimethyl-2H-1-benzopyran-7-ol diacetate;Scarlet Red;1-2-2-Methyl-4-2-(2-methylphenyl)diazenylphenyldiazenyl-2-naphthalenol M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+2H;M+2H Multiple NA;NA;NA;NA;NA;NA;NA 191.0884 78.3 4;4;4;4;4;4;4 191.1027_79.8 1066475.252 0 282649.7726 691320.6568 25972481.37 26795136.93 1294686.362 2925935.458 8544715.56 4948628.573 4202540.286 21068374.45 24167954.96 3333909.976 4110611.421 3584093.359 8456882.308 1907081.607 2685141.061 4289048.376 2703425.382 3745027.294 13808040.76 5175562.502 28717056.75 26706642.5 14208612.16 3005438.118 4607787.053 13684115.16 11124636.79 6153646.282 5100504.812 5223515.85 2076779.722 13654664.8 25142279.81 18101953.22 4606884.92 15147617.98 7717818.222 11444275.02 2421632.859 4516494.726 26385277.43 27562000.78 478584.8209 891071.1757 558241.6285 699164.6616 1178960.84 1031577.283 14207386.21 14730122.37 3159547.139 1824903.678 3110611.568 3091177.391 5922782.059 16388098.51 4599692.337 10266181.19 13878360.74 7399940.807 5591906.536 4824356.793 3132026.77 12872219.29 17194461.71 11418082.86 4678813.993 2761299.512 16116247.81 15409220.67 19049948.92 3026724.303 4710328.83 4169959.699 4955251.341 13817994.19 7602268.062 4792450.334 9988254.293 33950611.58 2166344.374 42990464.37 5253713.37 4711184.694 4772953.479 5831081.787 5496243.784 5752165.452 27376203.41 24805518.14 0 343252.5056 392305.2178 0 0 784400.9261 11783722.26 11374744.01 4278382.081 4003254.299 36155696.89 3219421.753 8597841.325 2408603.733 3469885.422 27410168.7 4818250.124 1929208.68 9204292.114 2779063.768 7977667.676 3979168.73 3112243.577 6675140.526 3732621.82 4770347.582 11311172.28 11916530.34 5028655.916 7877473.363 16312826.45 8322526.209 6644241.889 5936980.849 22749344.11 10719376.7 8872476.86 8899546.113 25403345.14 2321781.701 37550792.31 3663563.457 3889121.027 6040361.641 2979148.201 3819317.283 23623651.89 22804087.77 0 787260.7391 822017.8855 0 0 0 10341242.05 11460265.12 1670554.407 961315.1822 1407066.121 3072260.666 15159025.45 8553461.423 7286853.199 14331275.58 9457710.226 18214557.34 2703167.382 7158106.769 7111863.15 0 6991282.005 12105319.65 0 13977213.59 14133114.05 9597443.055 4246931.069 8193409.464 5275598.011 7789199.791 19511085.07 24447865.44 5568815.048 6122943.665 11815478.61 7807191.038 39270885.42 12365673.86 3956163.071 6533434.899 12750184.42 25194533.74 31102592.56 0 0 0 0 C00666;C00680 LL-26-Diaminoheptanedioate;LL-26-Diaminopimelate;LL-26-Diaminopimelic acid;meso-26-Diaminoheptanedioate;meso-26-Diaminopimelate;meso-26-Diaminopimelic acid;meso-Diaminoheptanedioate M+H;M+H Multiple InChIKey=GMKMEZVLHJARHF-WHFBIAKZSA-N;NA 191.1027 79.8 2;2 191.1066_12.8 959234.9048 2786256.112 164458.9863 130490.5424 84565.60092 0 172387.976 0 219346.7255 0 0 0 0 0 139876.2458 0 0 0 0 104717.0403 0 0 0 0 0 0 0 0 0 0 0 89907.00072 225154.8158 0 0 0 0 0 122802.9484 0 0 0 0 136671.6144 123708.0662 0 0 103845.514 2176028.088 3136880.842 362956.6554 98026.17842 263296.7679 246452.0772 0 268637.349 336689.9078 212539.701 0 0 0 239274.8215 0 323400.7932 321367.4815 0 243380.354 0 0 0 202748.6356 295106.1727 203412.3905 157349.094 223332.779 0 381922.517 194679.6095 348257.1923 192100.7343 292069.384 152981.4484 0 0 180862.7125 0 0 175705.3804 151399.9837 0 193769.2214 0 191927.5263 0 143571.106 259329.9274 3036553.225 3093448.217 83855.93889 205682.2286 167617.918 259158.1228 0 131031.5093 0 186110.8304 0 0 0 290397.9916 250256.9631 239642.4906 0 255540.7406 216953.5464 184052.6327 0 203708.1944 0 199903.7594 220315.3517 222395.3619 0 0 0 0 0 292390.1343 0 161857.5572 0 315130.9347 0 207187.9108 0 0 211765.2502 0 0 167354.9329 126271.6442 308582.8535 184924.7225 235606.3489 2560047.414 2249978.307 180263.2935 138423.2356 201206.9841 215161.4413 0 211915.9678 0 0 279983.7452 227756.7455 0 0 181682.6445 0 0 0 0 0 0 148327.0274 0 176751.9745 225113.6002 0 0 0 204782.6767 259001.9524 0 0 0 0 0 230809.4462 0 117996.6217 0 0 0 362826.3082 0 0 188087.9919 1936376.909 1603788.256 C06360;C09017;C12459;C16987;C17854 Propyl cinnamate;3-Phenylpropenoic acid propyl ester;Precocene I;Precocene 1;3-Dimethylallyl-4-hydroxybenzaldehyde;Ligustilide;Butylphthalide M+H;M+H;M+H;M+H;M+H Multiple InChIKey=OLLPXZHNCXACMM-HJWRWDBZSA-N;NA;NA;NA;InChIKey=HJXMNVQARNZTEE-UHFFFAOYNA-N 191.1066 12.8 3;3;3;3;3 191.1292_11.4 217627.2507 0 0 0 133904.237 385011.7706 121195.4767 0 192186.8844 201477.1834 0 0 0 0 154453.3742 0 0 0 0 185646.2726 0 349530.9067 0 624657.2953 0 165589.4899 0 0 0 367999.3262 0 177492.1088 0 0 0 0 0 0 227794.2785 0 0 0 207860.8041 201083.827 186505.3302 179541.1939 219030.6026 0 1000018.294 451340.1652 530710.9104 426979.3613 366088.6346 0 645248.1206 500013.9325 471774.8792 483872.6884 531586.9353 456485.7397 0 371904.8804 0 0 0 0 204622.4858 0 408392.8297 0 799884.3443 0 142131.8063 121992.7113 158899.9431 0 0 113695.5233 0 171995.6354 209240.4594 171242.8226 0 0 289602.3177 0 0 135725.6767 146167.1174 0 208034.5148 0 59149.54584 0 0 0 200359.2548 219404.813 0 0 223844.5381 219618.9357 0 142315.8614 0 274410.1701 0 0 0 91540.88856 160236.815 247873.0361 0 296924.1353 0 278944.2049 0 0 0 179047.2015 228984.0141 215238.7186 350980.286 0 0 0 0 0 0 140482.8011 0 0 0 221355.0297 0 0 184017.1858 0 0 204991.3803 150548.693 0 136508.2482 156172.2031 0 188906.1136 203441.3818 0 214250.9542 197398.9729 0 190051.8335 0 0 0 153049.7141 293111.8659 0 161531.5164 0 0 0 0 0 0 0 0 173666.705 174415.4245 0 216178.3892 393170.702 191327.0787 0 0 208491.2897 0 0 0 161379.877 0 0 0 0 0 0 0 0 0 1390148.149 189555.3197 C18475 Mepiquat chloride M+ACN+H Unique NA 191.1292 11.4 4 191.139_94.8 1025710.924 678940.5546 654749.605 515092.1021 8532014.027 8290950.9 0 286084.8895 1033672.547 2057844.319 1238358.851 3232233.929 1508475.287 0 179301.7455 2804226.935 0 356239.2395 843045.1852 325939.2836 2141991.346 1128406.088 2177850.32 896095.089 8103437.177 8075215.513 1560624.827 1669543.295 1676032.478 2323111.135 1087554.679 1319815.307 1291702.565 941043.3603 866993.6305 7140094.849 2488427.586 1136407.095 638044.502 964478.0469 2260350.772 3411702.818 2169268.704 2576950.911 8361471.402 7937351.257 516015.8392 371413.9354 857068.8327 999038.9358 753615.1846 1025546.748 1970276.029 1880732.877 0 599413.2045 782404.0669 954511.6082 1027317.156 2033352.289 0 1278687.83 0 896670.6979 1028996.628 0 928214.6535 5744966.053 6580799.888 1511438.244 453721.1187 711227.9764 1873088.011 1792872.324 2436718.895 2225062.767 1240175.344 892721.8068 1094307.922 1669854.25 1230360.519 1514394.797 4037766.889 6719785.168 743412.1776 10684640.61 1374217.689 1457100.639 694321.8575 2257798.267 1416155.617 1991532.862 9113539.513 8748487.039 1102356.317 962249.1159 935974.3268 844031.4024 0 597329.8775 1299150.973 1246746.484 681258.8255 970430.9083 2605818.27 0 720778.9379 932556.8159 1448798.136 14837927.21 2197557.451 683834.7217 2750094.823 1451190.806 919440.252 1098595.635 0 1517965.253 2362434.019 1529722.97 1205254.198 1188605.31 2378452.444 0 2243464.106 5796977.292 0 2483362.734 6289794.697 3708568.136 3075343.954 1729087.058 2450593.734 497854.5981 6718331.26 1011927.525 1293092.279 1193360.897 0 1732837.069 6052199.48 5753948.017 621009.1413 664808.6048 936608.4998 663807.0739 442344.2582 333415.875 795409.9333 760683.0538 833501.0737 111423.3913 513652.9886 395131.645 1729450.408 2050945.3 949927.5462 2447350.06 1313407.129 2039448.633 2335242.158 3668116.235 4677101.336 0 0 1957994.606 782839.9514 697498.0406 677224.4491 2303860.838 12263949.04 2654797.452 442364.6591 3456435.277 4048834.208 8772077.434 1588407.595 1340407.354 2791810.33 3482345.942 8340106.712 2898748.869 1602454.943 2326991.879 2871677.619 5228253.786 5128969.365 291165.5939 377970.8921 503492.5807 2891776.292 C20243 2-Methylisoborneol;1277-Tetramethyl-exo-bicycloheptan-2-ol M+Na Unique NA 191.139 94.8 4 191.1431_13.8 187911.4549 1532224.244 0 0 1625569.054 1621445.021 687234.9282 0 0 0 859329.3037 0 0 0 0 0 0 0 0 0 0 0 446712.2593 0 1606145.965 1579413.971 0 0 0 0 0 0 244712.9546 0 0 0 566224.1849 1984842.77 0 0 0 5148462.283 1441580.179 0 1322537.088 1445922.218 0 0 859300.3978 185805.5779 0 0 628933.6421 534619.3561 3919364.965 3369447.694 2606216.971 992914.4643 0 154012.0284 0 345527.8768 0 1962988.484 349638.1969 0 321322.6583 0 215652.8685 0 296442.3148 678417.8877 226681.0484 272396.5699 204990.1744 225664.3275 289092.2632 205421.4353 0 231587.8051 842794.0816 149396.6056 0 0 182678.1604 0 100754.0944 209003.6935 592624.8836 0 166747.5674 0 265288.5208 0 0 258713.4979 777066.191 1662272.556 0 170187.0225 247708.3728 185852.1926 2046898.671 1464315.892 692496.9369 1609106.455 144716.3964 0 0 154115.3214 43988.82998 1172762.044 0 623499.4514 222309.7828 68952.84226 744608.1833 235034.1723 687461.7986 171660.8079 222101.9413 213899.8765 172128.4514 638468.1752 0 0 0 398437.1808 0 313485.4955 133363.643 130506.4123 0 104917.104 0 0 2346502.837 1705814.768 2401571.692 1675416.172 110938.604 0 242602.6746 194784.9502 0 1803627.786 457168.9065 281276.2598 704957.4373 588777.254 0 363533.3062 0 0 452531.9429 449514.0253 0 0 295458.5435 0 0 0 0 0 0 346980.3241 0 447026.2554 449224.0072 0 338876.7796 0 327599.9981 344600.6458 0 249873.4866 231954.5591 0 0 345662.2717 0 247135.942 284451.1596 0 1325572.872 0 0 338709.8196 241956.1922 3350752.578 2224124.418 - - - - - 191.1431 13.8 4 191.164_106.5 0 0 0 1345071.595 830540.8493 613241.835 764684.8262 608410.2719 330291.6715 174861.889 0 0 872443.6644 0 362849.5798 0 0 0 0 0 621256.1262 0 0 533713.8106 611298.1945 415433.5046 236170.7777 0 0 551723.8154 0 0 0 0 66923.98582 515683.8504 0 0 396456.3356 0 189636.7501 0 0 188469.5015 613359.9701 0 0 1054110.599 365908.5853 703031.0044 1383815.652 1445617.344 556516.4751 535471.6667 0 648782.7465 339154.5164 672075.5855 328371.0547 336100.9735 707964.2889 909063.4509 0 611598.3298 864857.6088 0 230972.3547 84738.35056 255907.4942 397937.4515 566853.7775 358338.4125 433199.6808 382026.0291 383632.5859 318453.7422 0 433987.9595 388155.4548 162971.3455 122767.2149 532206.2141 0 0 467774.1608 0 1146220.461 0 217697.0386 0 300562.6871 268181.6644 370378.0139 1013126.457 651067.7974 367021.2869 421850.0626 665157.9421 318164.4064 317106.0478 0 210123.1049 723541.1147 254664.2307 0 443238.0642 416447.1611 777710.6305 0 1227801.116 233681.4709 601748.9029 0 0 653389.316 441041.9702 718090.5683 395677.944 159951.0306 701919.8655 324009.4319 467716.8815 0 781952.0825 0 0 594879.9956 0 0 885862.0441 748942.5213 583644.5576 651955.1867 816299.0241 0 0 317223.6432 436656.9984 0 422640.9639 98795.27938 0 695432.876 536038.7356 638119.5542 404524.5176 378795.3477 484291.9699 463586.0351 354995.6822 262181.1556 373574.2791 464690.8148 341777.699 352063.3065 185076.9289 358959.398 0 566895.1007 217788.7546 238997.2832 0 0 0 1725435.003 325764.1829 343386.4235 376097.6701 332389.7733 247507.2139 473982.2364 176739.6441 390113.7429 183990.871 0 825066.7249 775179.9555 707708.3891 539271.8434 622481.5029 298608.7779 429321.2643 286035.2495 323049.7136 0 496474.8494 434319.9873 373623.3032 401198.0189 307075.2818 419567.3947 - - - - - 191.164 106.5 4 191.1642_12.2 463518.2916 0 401758.5161 442804.2056 508407.4394 487874.3602 385061.185 410288.6933 418125.0416 390672.7645 0 440734.8347 386966.3464 892826.5173 354257.1604 421572.7998 564121.017 508009.6282 0 336748.6029 420294.5537 408071.543 419991.0092 408361.5028 454803.2524 372199.2349 404679.0414 254393.6993 477408.4561 421431.0784 0 418759.667 365353.8349 432239.9042 405416.011 371177.0785 0 4657527.295 359795.8599 0 339895.754 0 818193.3181 344620.6569 451228.3671 370450.2975 401371.6277 452575.271 359205.6601 300405.1499 349661.882 365414.575 968653.1513 1474606.483 522388.7789 337373.4119 462188.0161 353209.3139 318789.9757 446594.375 317021.8525 280732.9033 524001.6696 315529.2738 463614.846 725177.0445 375723.7619 437249.3213 321082.4521 320626.5759 260726.1839 332043.1247 2771964.242 2562638.749 370749.2273 314495.5724 316283.6112 294987.8342 345353.2922 290770.3651 392522.1603 488747.786 459272.6998 402302.629 343569.6185 396347.5921 283585.4719 358381.9133 280166.5365 0 312872.8603 334270.9436 1230886.478 874090.0689 478442.9641 263797.0055 367946.3114 431669.9705 431060.1714 422863.4197 1160888.701 1484616.232 514611.7042 331867.3668 363048.716 331205.8007 392551.5825 428589.3886 0 307714.646 395770.7949 325924.3855 467677.9447 480363.5192 378337.2696 248744.5944 580363.5398 384060.8988 1774080.956 318249.9843 1717116.66 1819490.949 342148.8416 280629.3329 402566.6175 423588.1592 202275.2766 375914.4518 481712.0964 361820.9288 297396.6125 397751.9836 429280.2017 230385.1105 494002.5445 524568.5378 371086.9493 296901.4616 319422.2023 368758.3067 1066950.404 921102.2709 334854.0659 243518.1635 605758.0864 526529.1429 339769.5715 0 1538320.02 1812498.075 623866.477 328979.3559 372207.6041 513630.6101 383189.9074 324132.2401 352456.653 462943.8605 317854.5359 406001.8686 342925.851 614360.4604 1042303.155 0 289164.5367 365956.2345 215259.9634 0 910211.1182 687350.681 423903.9758 445782.6077 386501.0963 449876.8637 528841.9406 365428.7679 407710.9068 355148.9788 646536.6961 426801.5565 385923.2842 638681.2394 396467.9684 540708.0021 393197.4432 1595827.044 1889455.139 390056.2675 319821.8855 352160.7761 437529.0338 - - - - - 191.1642 12.2 4 191.5731_106.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1208592.641 886712.7193 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 484079.9144 0 0 783204.662 636819.1552 0 0 0 0 0 0 0 0 1229661.337 0 531439.6229 0 0 2881672.975 0 0 579896.2308 0 1468913.159 686000.887 4206291.42 0 0 1705589.98 676505.9502 0 0 0 726044.0754 0 933338.081 1324532.75 741552.0652 883789.9688 1463261.86 1330241.197 1649072.829 707990.2129 1145777.651 0 1505198.987 719455.933 598873.3431 656962.6261 936453.7719 1021462.391 1264562.567 1252008.256 0 0 0 0 0 0 0 0 838765.7165 0 0 0 732480.9012 1514495.245 685271.9977 1116375.516 0 578524.814 1997784.879 2584615.605 2333822.099 1348568.926 639111.9135 1359086 123117.4078 855331.2856 0 2183969.296 1854112.677 918305.9065 0 1313002.131 2505814.562 2258557.412 1992888.963 461614.3518 2168528.494 1345548.155 1826008.491 976842.968 437887.823 269522.1028 1388738.011 1300487.432 1186607.368 0 0 0 0 - - - - - 191.5731 106.4 4 191.6098_33.8 0 0 0 0 0 0 1566210.136 2982347.157 4296983.531 1762125.073 1056176.79 0 1879169.382 1725889.945 2061485.711 0 0 882445.0404 2591048.623 2074208.446 0 0 445641.497 2350700.252 0 0 3747517.438 0 3907577.703 0 4814024.03 2824037.953 1742597.217 2879502.593 0 0 3475371.465 2320429.27 1598753.255 1519682.477 2139925.929 1742719.189 1793467.973 3115767.549 0 0 0 0 0 0 0 0 0 0 1472943.251 0 0 0 6065995.616 3792328.795 0 2361871.996 1787973.174 1225901.813 2439742.954 1318792.455 1992654.878 3662505.163 0 1103941.709 3240809.928 2268577.935 0 0 2078271.407 1966656.17 0 1823340.928 0 99558.59063 4289673.04 6301229.19 1537018.092 2275366.541 2003956.526 0 1776523.249 4742652.29 2631667.226 4602116.423 2172486.564 0 0 0 0 0 0 0 0 0 0 0 0 4155683.109 4298341.342 1583910.27 4681384.06 1105048.803 1932454.403 3878056.258 0 1770162.593 2081549.746 0 0 970415.2295 1541145.579 2815992.314 0 2034806.726 0 0 3589171.198 3507502.286 0 0 0 3717635.277 6515543.435 0 4515349.829 4426253.762 0 1103590.573 4167952.567 3243274.19 0 4856538.438 0 2731287.938 0 0 0 0 0 0 0 0 0 0 1395509.408 1352708.355 1630104.123 2082801.109 0 2144005.035 0 0 2660468.807 3282656.041 0 0 0 0 0 0 0 0 0 2795572.861 0 0 0 0 0 0 1508508.774 0 0 0 0 0 0 2086551.803 1509714.447 0 0 0 0 0 0 C20607 Tryprostatin A M+2H Unique NA 191.6098 33.8 4 191.8853_87.5 1104606.726 662737.2427 592313.6222 652625.5141 1411915.579 1277453.689 1211256.342 3303852.96 2003892.518 2373725.057 1825450.801 1307805.61 945933.5891 2312020.752 1533355.062 1809750.008 2144075.685 2096522.445 2326662.843 1327784.726 854989.2849 2052898.085 0 1436046.495 932805.7471 0 898324.1168 1067580.93 1559032.025 1101959.134 1193159.829 1454471.195 1173591.743 1422589.461 1083168.59 941087.9256 1093644.488 1490147.757 1899704.226 961358.5775 1939756.847 709750.2535 1614069.484 855515.4563 439101.8559 855508.762 0 0 0 0 1226773.156 0 742966.8323 732363.5075 1828783.344 1373096.51 1364229.329 1627670.03 1386030.067 794832.9693 1327505.982 2249766.382 1935795.994 4201234.869 1462858.797 632898.4494 925325.4722 800227.8608 1180037.596 1248943.587 875930.1549 1372739.462 420394.6938 372653.0776 1276910.587 1370956.951 875407.7247 460771.4575 772294.8293 996742.2022 879556.4206 1070455.195 562672.3743 844901.2223 754075.2308 979075.7797 1146819.515 1443355.81 1029628.899 1394149.182 1189739.128 1181846.142 999595.8563 841816.231 651706.9286 0 632408.9965 0 236780.3544 0 0 559562.5849 2585086.425 1411522.009 1905344.05 868136.0473 1001160.076 2116121.588 2204620.731 1507850.333 1306054.544 0 1456997.419 631110.4278 96961.05326 2439661.425 689954.1084 1694790.266 1282269.24 561668.145 147478.9523 162568.6759 2373958.084 1062452.472 2535361.658 1179994.282 1177529.284 1141819.381 2003836.401 877914.3816 1079965.995 894468.006 778489.0225 1426779.487 1497220.646 0 0 0 1693367.564 1664489.198 0 751346.6637 0 0 0 872947.084 0 0 0 465138.9547 1516774.43 1085593.804 560075.3663 1819836.25 869260.6954 1484117.201 854923.7013 836887.6345 244533.32 1151692.67 1758770.731 1850569.062 0 0 2397282.343 921216.8334 828239.1079 0 711239.329 817000.3625 0 0 647274.2783 680290.8884 2148536.341 846674.1662 0 0 1997190.796 883508.9011 0 429404.1727 0 0 1449854.883 0 0 0 0 0 1133814.82 - - - - - 191.8853 87.5 4 191.9267_238.2 1368320.683 0 0 0 0 0 2129127.052 899277.3799 0 0 0 937812.0404 808239.2135 0 1059095.57 0 959043.1205 0 1004159.599 572463.9413 847864.3235 0 608963.2943 0 0 0 776867.7461 861576.4857 0 0 0 0 710644.4848 730941.6014 770813.3252 0 0 0 0 557246.675 613037.871 0 0 849686.6913 0 506483.8275 0 0 512921.5398 374656.5643 0 0 527463.8942 447388.0296 695007.4165 631958.8723 863224.8382 679030.2234 597215.0752 1000509.435 991685.1189 762642.112 808347.4861 233696.5216 1491326.312 1309202.088 1496049.776 1080795.812 907073.0936 155594.7991 1397413.112 896694.6863 1458853.517 1477555.523 1347096.267 979363.0833 1392782.814 1857987.295 1531300.62 1015635.002 1116513.939 1086527.69 999503.7798 317651.6898 823111.9199 204793.0233 937943.2678 1093049.841 943140.0187 595673.8063 1456412.093 786612.6085 746207.2128 787503.3503 164870.0045 494244.8106 726547.9193 1110245.748 627046.7088 902668.904 1647541.185 1348122.988 555733.617 631392.0852 1277860.749 773417.4601 347480.488 1442665.358 1016082.816 539882.9754 652585.019 318366.9156 0 972297.9331 1555007.628 1614525.913 1113096.219 716847.7835 342646.8608 888987.3922 1641170.513 1441843.179 1099303.086 1340396.001 1153109.004 0 1118575.042 471682.9275 282496.678 441348.447 867416.7055 685725.2096 263719.9023 822335.064 653613.7731 658011.5892 1390409.969 728409.9832 845812.3075 671929.0796 644400.1218 596036.6929 374713.3489 1170996.74 922897.8842 714722.8953 746782.1578 712686.3241 1486619.016 1649469.099 0 1714510.155 1462830.922 1036912.983 975446.6178 563996.794 604374.6379 404468.689 776741.6323 892273.3538 244096.1445 720277.2931 0 0 970102.7876 472634.326 1036080.939 1770025.004 1976579.868 730409.6376 925397.075 531142.9836 1108090.093 870253.1602 496747.4901 474950.1045 717639.8528 598977.0425 0 854700.5985 437408.0279 796252.3687 350498.3128 451738.399 524561.3136 722361.2768 808432.1304 765872.9985 719255.9086 755476.9409 1306137.965 - - - - - 191.9267 238.2 4 191.9775_67.3 3908596.263 4885554.84 2201332.288 2024841.964 2581427.383 0 0 0 0 0 0 0 1966859.515 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1365725.29 0 1265001.549 1231215.285 2887186.073 2210421.767 1373575.746 1365387.84 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1074326.157 0 0 0 0 1212652.74 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1354140.354 1322891.042 2033356.988 2232719.558 1346331.923 1335017.608 0 0 0 0 0 0 0 0 0 0 3235034.183 0 0 1327681.554 0 0 0 0 0 0 0 0 0 0 685228.5392 0 0 0 0 807256.9502 0 0 0 0 0 0 0 0 0 0 0 0 867942.7875 1295788.051 1840190.237 1599446.898 1652395.189 1136526.852 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1571154.687 1113976.557 1889788.71 2243058.181 - - - - - 191.9775 67.3 4 192.0034_71.2 0 658554.4112 1047861.011 402939.0888 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384507.076 411150.7139 677461.4718 1162815.655 575101.4212 391931.1804 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299999.7696 296656.1643 943096.6166 1068389.815 347450.2528 358724.4898 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 467207.0991 547680.0859 967231.4181 704138.2862 405966.3203 494641.5209 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389748.7396 450544.9054 786185.0833 0 C01705;C05672;C11638;C12021;C16391 Glyphosate;Roundup (TN);2-Amino-3-phosphonopropanoate;Phosphonoalanine;3-Amino-2-oxopropyl phosphate;1-Amino-3-(phosphohydroxy)propan-2-one;Alanylphosphate;D-Alanyl-phosphate;Trinitrotoluene;246-Trinitrotoluene M+Na;M+Na;M+Na;M+Na;M+H-2H2O Multiple NA;InChIKey=LBTABPSJONFLPO-UHFFFAOYSA-N;NA;NA;NA 192.0034 71.2 4;4;4;4;4 192.0167_127 0 1979284.903 1011754.122 632027.3199 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3735631.719 2018132.653 2765082.755 1020707.542 984540.1711 1120682.088 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1810708.737 2034299.471 1494377.258 976040.273 1127495.812 1057516.107 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 523950.6146 0 537327.2792 799793.965 995804.4978 968170.197 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 953777.1046 882709.1783 949748.4138 0 C14494;C14619 4-Chloroacetanilide;o-Chloroacetanilide;2-Chloroacetanilide;N-(2-Chlorophenyl)acetamide M+Na;M+Na Multiple NA;NA 192.0167 127 4;4 192.0244_69.7 33868120.63 88214538.92 61099838.99 62528916.05 9697074.33 8668497.956 0 393559.5396 598010.1622 324514.6361 708509.6843 1702430.683 1596609.653 250777.4254 370157.7244 1329030.039 1535724.644 208606.3815 2296624.915 0 259909.6753 1243296.994 1406982.683 790272.1954 8240615.563 8800071.747 139205.2709 1887912.414 354431.5762 190518.8153 217776.6253 36275.23327 2349658.437 1074583.849 1443522.379 763939.1645 820849.6284 2285227.179 0 174293.2863 164693.0759 629855.7682 3064744.258 723596.3978 8361206.766 7632829.529 62333928.93 63421324.15 94572907.73 97039220.19 62469579.01 63457683.8 3926367.954 3834477.937 1825030.662 1983464.326 1969168.607 1418206.53 1765260.443 1967806.469 1537945.857 2075958.19 6650549.528 2728330.437 1719990.218 1362461.668 1410514.085 2059743.626 1808091.03 1521293.109 1431662.698 1334035.897 3685212.892 3691582.707 2043872.065 1554824.879 1740061.781 1483268.616 1283373.687 1644055.718 1686021.612 1183939.831 2202584.082 2629769.803 1570080.919 1693259.712 2008342.432 2001365.625 2323156.226 1938094.881 1368955.396 2588659.174 10295519.59 9724528.597 56356163.7 57666200.51 89159677.09 88127979.56 67797236.75 65121030.49 2501962.738 2439206.091 5064133.243 411195.6304 2139499.642 74497.28441 246794.2083 0 952132.6036 800305.6241 1302967.928 424336.8232 4294218.051 3397532.793 613732.0805 1193770.976 1729379.437 2100342.826 623844.5055 1044123.361 2260241.544 2463695.773 1140979.408 1649740.659 7930765.7 4779822.469 174920.4399 987166.6357 7973498.292 4602385.789 3645690.48 2219273.245 2473076.768 86204.02586 3719776.356 1401357.62 1191766.404 1051109.27 2125669.392 987547.5189 9098532.902 9283473.126 59765485.66 58591509.25 88914285.25 73714129.86 60897070.96 59711534.03 0 0 3313867.624 0 2932301.158 0 981546.3498 964925.0635 0 0 0 0 3811539.71 945344.5764 2880938.807 1318053.94 0 2831498.61 0 48816.48663 254389.292 2992589.749 4115066.602 1512530.747 0 2200467.744 7784079.189 4195971.52 3079649.418 0 5392747.746 1740840.601 1692840.612 1864629.812 2724953.315 0 1239910.058 6375837.683 7464726.683 57830059.57 58463891.27 81004402.65 68996577.83 - - - - - 192.0244 69.7 4 192.0327_92.8 0 0 0 798526.7566 733160.2813 760342.4987 0 0 0 0 0 2378795.345 1178514.136 0 0 0 0 0 0 0 0 0 0 0 800778.5734 764164.6823 435020.807 481988.7609 0 0 0 2168803.874 0 0 604677.2529 1265440.392 2742269.085 0 0 0 0 0 73879.40716 0 693246.5044 471588.9102 0 2016344.727 1998799.44 420100.4732 488626.3399 413682.6061 415483.7488 854440.3037 0 0 0 0 0 555029.5795 0 773552.7369 0 0 0 0 763635.5633 336194.7895 423015.8188 408983.7476 0 443100.0944 0 0 373401.0168 615840.8559 0 0 0 540596.3786 0 0 625788.4151 726670.5529 0 897765.0028 529272.8659 0 0 603129.9822 0 399779.6473 654726.6841 561828.0427 0 0 0 0 0 0 0 0 0 1913508.511 244879.6135 0 0 0 0 956633.5989 0 0 0 1534516.528 0 0 0 0 0 0 0 0 0 664936.8576 290488.4684 0 0 0 1645830.059 0 0 0 275521.665 0 0 0 0 0 0 0 291701.4699 170090.7611 0 0 0 174750.5012 418981.7464 457435.8973 255733.7844 0 205157.5489 0 0 0 0 0 0 0 0 366737.2403 0 343260.1685 426999.5099 0 0 177059.8109 0 0 0 0 0 0 0 249236.9106 890246.2085 504568.9791 169504.8305 0 0 237362.5079 1394766.06 298592.1358 0 0 162497.4113 0 255044.4713 0 0 0 0 C00850;C02180;C12849;C14872;C19073 Aryl sulfate;Phenol sulfate;Phenylsulfate;Phenol sulfate;p-Phenolsulfonic acid;p-Hydroxybenzenesulfonic acid;Phenolsulfonic acid;4-Sulfophenol;Thiodiacetic acid;Isoxapyrifop M+NH4;M+NH4;M+NH4;M+ACN+H;M+2H Multiple InChIKey=CTYRPMDGLDAWRQ-UHFFFAOYSA-N;NA;NA;InChIKey=UVZICZIVKIMRNE-UHFFFAOYSA-N;NA 192.0327 92.8 4;4;4;4;4 192.0384_62.2 6930047.949 2946980.258 3328542.411 1143391.964 4608242.579 4911359.44 2770873.048 4528548.975 3575666.75 5015213.049 5255141.02 5150988.52 6408751.534 4328929.778 3091469.162 6291774.673 3829608.909 2889415.773 4258014.911 4713397.963 4455776.887 7388505.677 4413726.072 3998956.427 4911956.506 4931448.703 4473543.908 3999620.95 7357460.755 4166169.003 4657952.99 3984255.829 4409894.3 5695929.683 4858805.071 4315331.097 4860687.766 6366170.392 4341486.823 5738865.692 8088253.432 7572147.616 7640736.653 7210286.489 5188912.618 4736788.671 3708935.549 1300531.562 1333446.263 2350878.652 2648082.539 3513689.482 2186659.439 2426537.668 3990733.073 3138668.108 4068083.699 4109151.86 4050585.915 4283701.871 4236868.441 4719565.513 5986115.181 7501048.118 5107808.655 4643638.204 4092917.1 5531935.234 5434034.043 5415334.625 4618490.658 4035709.294 2399494.26 2454144.188 5807333.87 6736969.628 5332065.636 4533490.269 4638201.101 5678817.336 8694357.955 6568091.665 6954199.832 5798531.357 5473337.079 7233497.054 6927368.255 5584816.247 4652583.579 6923784.951 4573075.619 4636764.521 4238218.622 4136551.476 3502682.267 2811342.643 3407348.429 3053738.988 2954470.432 2861380.001 2116543.109 2148193.266 4327942.056 3473041.712 5649354.365 4687396.629 6038383.375 4428805.299 5344300.182 2145828.798 4725028.14 3791402.357 6802718.314 5121643.444 5895654.5 5096337.741 5112930.999 5845267.104 5496308.423 7005591.781 1906843.195 1948186.452 4482817.592 5814071.061 8209281.594 5087312.511 5505659.897 5478445.762 7800029.301 7938775.307 5679853.374 6172688.231 6527583.4 5729346.322 6526583.516 5288433.617 4585917.753 5739001.607 7642209.557 4439815.233 3681496.259 3814546.454 2873637.867 3455592.144 3322624.631 2883146.584 4554378.591 4059230.243 2631986.705 2540831.556 4796361.098 3655851.228 3894699.093 3997355.628 4864641.223 5774890.68 4351165.903 3708616.584 5353252.22 5472286.771 6678635.235 6860022.359 2954341.519 3155042.81 2571505.913 5153899.151 4174285.614 2644549.537 2602059.539 5897717.905 6028583.881 6510299.718 3860853.845 4870379.638 6150190.925 9354638.6 6592347.069 5390431.479 6231130.351 4774464.206 6216252.566 5689599.355 6247516.552 5202145.98 7436769.041 3904063.848 3909788.816 3301478.804 3311448.387 3304816.907 6433523.055 C00813;C11116;C13482 Barbiturate;Barbituric acid;Malonylurea;1-Methylparabanic acid;Imidazolidinetrione methyl-;Phosphodimethylethanolamine M+ACN+Na;M+ACN+Na;M+Na Multiple InChIKey=HNYOPLTXPVRDBG-UHFFFAOYSA-N;NA;NA 192.0384 62.2 4;4;4 192.0437_77.1 13232612.45 4281547.54 4802007.583 5486623.842 31290958.12 31689371.09 15842283.82 21706272.89 26011779.37 34387228.86 34798614.47 35449731.93 32395963.56 28663463.58 23052445.19 40310924.37 26657935.9 16476541.17 26864490.51 24612521.17 29265884.62 43587970.18 20011928.14 28180692.17 31200974.53 32536655.77 26541747.56 27598323.11 40346168.21 31154137.38 31166585.93 27960640.52 30858010.65 36001752.79 33852903.18 26543330.38 32260642.78 38705899.3 24676434.72 28985542.94 37280955.97 43858067.18 40512822.33 39789473.74 31752004.49 32005116.6 6671196.695 6916991.401 6611557.452 7728124.074 8490447.027 8788350.483 13890622.2 13749056.01 28790563.54 20006263.13 26534169.89 24818900.84 24927717.71 35809378.28 25540205.02 30820929.46 45391657.77 30051076.79 30149574.63 22365801.12 20623165.25 33907164.89 31349857.15 36002437 28907610.97 27474059.79 13115519.82 13682415.5 33876820.53 39557929.99 31351461.97 26796909.97 27384995.19 33986454.5 34529575.71 30824771.27 35108587.21 47927095.82 31433873.93 50351410.5 32776229.45 31505196.1 28492281.11 41494656.39 23969238.1 31526693.87 27934003.65 26457259.18 8370717.854 8666364.876 7256319.244 7922839.262 9779317.656 9613186.607 12666425.13 12174695.34 32853854.45 22881389.12 36974771.65 26089445.75 31569244.33 29369954.57 30620497.07 24645722.23 37647191.57 23867867.38 37067327.29 30516145.7 25691895.63 27150765.89 26299084.56 31230390.99 31307502.27 31165907.62 11955524.3 11979004 33430168.45 31995401.61 39892807.81 33572106.93 31509503.63 31224330.72 52834212.63 41736416.41 35382879.28 30894889.65 38329111.27 24937307.1 49928739.49 27051673.1 27382698.56 31338744.95 34991121.98 27756717.86 23170570.2 22782747.65 9309253.076 9164007.836 8242266.304 10557847.72 12993754.56 12901742.85 14007893.51 14432551.09 27744709.68 20161626.19 21212577.78 19995370.05 29974999.02 31989059.38 30550573.47 32630629.17 26749387.87 32322432.81 36364547.31 44626176.8 29691961.16 30174521.37 26915466.99 30652039.27 26069870.8 14030979.25 13945072.88 34896737.62 33555647.48 33755391.48 18695390.83 29427830 39968099.41 54373715.43 33605735.94 26882208.87 42640635.98 29768349.94 34904061.45 31262243.08 33487706.68 32758919.17 38792024.75 23851108.61 23231819.13 12856843.17 12512340.66 11177123.73 24042143.45 C02734;C10924;C16472;C16473 Phenolic phosphate;Phenylphosphate;9-Hydroxy-2-nitrofluorene;9-OHNF;3-Fluorocatechol;4-Fluorocatechol M+NH4;M+H-2H2O;M+ACN+Na;M+ACN+Na Multiple NA;NA;NA;NA 192.0437 77.1 4;4;4;4 192.0554_90.8 0 0 0 0 377164.4023 346297.3674 0 0 780201.5148 459191.5485 361509.7777 3975696.113 1648378.455 853303.2099 257868.5101 0 790733.8909 229398.4683 304555.3003 414366.7762 1210230.49 0 645789.9716 520976.7968 415798.5748 285185.4362 224784.0066 4092561.426 0 0 0 0 1424821.955 2126114.591 0 2562097.066 8197301.314 550980.9942 528909.4649 198505.8442 0 1778193.529 589334.4846 346381.7319 434881.7593 0 0 0 0 0 0 0 637777.228 1219067.845 667303.0051 0 666706.4159 0 0 1026864.68 0 666673.0385 0 0 0 0 940577.1214 0 776230.9923 682003.2781 692608.7679 764566.0968 0 0 888808.686 821510.2719 680942.5583 660480.469 688195.0591 655771.8823 0 597024.1418 1154702.968 751823.3985 0 1120291.335 824067.9838 0 668981.6021 555091.675 0 884755.2961 678953.7086 656844.1659 0 0 0 0 0 0 0 0 1652781.643 300482.0519 660535.356 0 0 0 0 9349892.229 248633.5273 0 427785.5923 587197.4492 131617.0108 0 0 802037.8933 536426.8095 143710.7603 217261.7399 0 464418.7407 250644.759 0 243924.8377 123450.8303 847853.1622 3835300.141 145366.5778 1136760.134 1189444.915 1834229.623 140663.5994 9428224.827 90348.54011 413632.2853 499049.0046 730796.667 0 266159.5355 350781.0758 0 0 0 0 0 0 0 0 1273125.976 588106.3357 0 0 532180.9301 983653.2728 0 479345.9313 964206.7932 3515806.272 117787.3817 0 627614.5171 23579.34194 0 2916109.288 922728.5237 0 0 488590.4148 2064406.747 1123244.417 473899.2017 3135769.874 4686103.717 6013106.024 459460.9338 1229664.647 0 1561791.002 11807929.26 2727158.462 399731.5533 6531394.055 0 701730.0145 647514.2069 0 0 0 0 C17927 Thiazolylethylamine;2-(2-Aminoethyl)thiazole M+ACN+Na Unique NA 192.0554 90.8 4 192.0619_114.7 0 8921706.911 4880766.265 4247850.577 52987815.72 50947598.31 10011462.19 26683646.24 32196583.73 53159076.78 44357554.35 38256897.24 41625301.22 36692078.2 20015322.86 55859240.51 37093884.87 14893561.97 28657090.8 19408688.12 34488303.42 61166682.24 17829786.93 16949250.55 49878550.13 48271657.54 21059383.46 31055896.55 38712346.04 37579668.3 33847900.19 26973656.35 45798117.33 26747342.36 34512013.08 38955697.89 33033372.79 31630385.71 16345147.34 21051884.78 20643176.24 48298363.69 56858456.33 43449482.4 57719990.25 52258017.81 4723330.188 4286983.575 5588902.869 8019815.786 6915577.377 6972239.892 15038089.66 15187699.1 37139173.45 19680260.5 22550005.1 28493186.35 28866906.37 28868022.27 13941065.29 18657940.02 40735414.93 30870531.53 42015249.92 22819372.14 25824265.32 33526028.91 33126952.38 31794678.04 23026796.07 39335067.65 14109011.74 12690392.47 26372368.74 55952224.17 30982582.18 18532452.06 29692201.28 45010132.19 17656416.8 32418902.92 56467830.82 70756829.43 32380995.48 55319116.87 46175015.29 30341106.68 25840022.43 70426992.57 24531460.8 35873288.91 54360774.59 50864253.61 7470201.903 6896117.347 7882190.583 6010595.38 6465707.512 6142658.974 10691311.36 10511176.97 46696218.56 18055674.81 40851982.47 24758863.81 26548346.05 29451094.73 33509557.13 32109823.39 39986172.94 23385302.89 62185936.78 38230160.9 22227022.15 28170459.09 25454364.94 28941729.86 34210330.21 29338520.21 9303057.925 8681244.412 30667677.37 26770600.5 51045129.15 53428619.04 26187984.3 39640890.62 72681754.55 67849631.68 62139756.27 36905702.54 47904070.75 26489023.39 50779781.9 25216193.45 24207484.53 29634444.78 34548201.62 32089981.37 33372862.66 33433300.77 6413781.702 5881006.894 6270301.263 8212089.548 8353982.08 8265745.018 9823595.092 10925280.79 39803706.82 13402751.13 16519980.92 14880344.85 32641715.66 45183557.18 29195610.63 41783428.69 27238700.07 40595232.04 48221152.48 57822522.16 48200014.11 41960780.89 32689355.13 43875529.34 25918862.59 10020023.93 9728830.648 51552178.56 55067354.24 38068370.92 14649294.72 43681255.11 54141639.92 63363415.24 45121481.44 27086524.43 40255300.58 35800717.04 43174124.74 35384386.13 28862138.19 22914349.96 35460278.34 33620966.67 30199324.13 9278031.4 8717497.96 8649616.843 7410409.312 - - - - - 192.0619 114.7 4 192.0655_43.8 7340426.942 11619393.97 8092436.212 8483208.375 2475329.663 417629.2201 621318.4026 563499.1936 6752961.279 682057.6377 2923801.542 2972015.614 6824016.146 1527006.631 3026967.546 4669018.549 4038645.726 1676683.941 1548061.768 1637240.982 1165664.833 1042338.807 883529.7534 2291593.005 703176.8278 390530.8392 6572105.356 2231257.73 1963293.793 351820.1737 4570228.278 966079.2962 3445032.938 6082400.016 902114.8451 5564544.009 3681145.175 5885551.23 1269569.321 1298854.626 1234756.419 3144326.492 1424128.323 2261235.768 2182085.297 770772.8764 7480477.048 7510981.498 11370878.48 12173427.11 9252153.226 10231599.25 987607.7445 1228083.717 577497.8045 1726937.584 4503515.406 2183553.8 2225950.381 3294939.56 1140877.638 1793587.191 2865482.845 2574913.81 2338691.216 1599707.44 2669353.682 3498213.333 6617368.417 2473638.422 2598312.347 850065.0622 787156.2185 895413.4735 2950699.44 3617345.288 2076888.894 1713158.695 1114104.219 2662679.383 1658189.873 1776682.297 2098325.008 3668367.539 3188392.042 9202270.546 2432910.415 5961332.005 1377157.401 2969557.611 1280423.143 2070020.983 859939.3038 757442.0232 7415236.715 7125957.795 11875870.1 10460744.67 7010643.708 6659832.713 439266.3134 354910.0234 3908272.883 3206153.272 13015567.22 1493824.417 1595350.753 901165.0578 2053620.389 6103680.569 3862419.315 1821367.906 2116296.099 2380730.884 4133565.507 3454644.468 1536932.817 1783886.633 2916299.295 827243.3501 341287.5851 345090.465 1488318.284 1398821.356 3761962.18 5101516.901 929226.3758 3492006.542 8826289.038 7103925.923 1420089.048 4209788.259 3253556.068 1707689.014 8918470.457 1226566.554 3002886.617 1235912.907 273751.2832 522255.0459 877817.4868 960921.828 5794603.954 5784111.567 7978246.122 8676647.536 7419616.302 7330207.739 534167.3779 1390031.6 713448.463 971477.7658 5916950.881 1201532.243 2895801.89 1449528.302 849610.1818 5030212.553 2735859.06 6661229.538 1196200.594 1893435.613 3228341.221 997451.7001 172563.8239 6160017.978 1047179.432 449809.2096 983249.8404 3527857.914 3708304.986 4018121.23 3477801.683 1732646.806 4448702.187 2020620.452 1074744.557 1816964.373 2007378.252 766609.1941 6320209.582 2854085.473 2343446.731 2948214.456 2077486.577 533026.859 1974852.055 6997671.177 6876059.749 8795355.624 13710194.55 C06559 Deethylatrazine M_[+5] Unique InChIKey=DFWFIQKMSFGDCQ-UHFFFAOYSA-N 192.0655 43.8 2 192.0738_96 17505682.42 7184347.494 6600629.091 3788259.223 83534063.76 82750930.03 63115030.77 68741222.18 66764352.08 82329250.01 86589038.78 47650054.97 35458726.38 86422131.51 74769069.62 76523622.27 67678285.52 68078406.89 73079649.02 78358814.62 84595264.07 101374472.7 81072148.95 81611978.25 85952884.92 79851154.28 67195615.15 77535547.21 92168152.3 78378711.78 73705591.55 89405357.99 61588857.05 74493227.28 82599134.02 57155128.75 61440138.91 77911180.98 70839598.66 79213671.3 77864021.26 85238539.38 111453978.5 102873685.6 84695208.7 84389055.01 10660582.9 14252632.04 15199004.5 15542256.81 19070446.31 22502347.01 95861748.95 101825543.3 70893598.47 59264009.05 63513991.41 53700165.65 62906443.96 57887656.67 49909308.78 63044687.95 101364422.3 64360225.8 61620499.95 40691693.24 41588931.74 71604031.03 59852641.14 51645229.93 58518896.13 76074477.78 83333872.74 81794697.06 66904602.26 100972530.2 70105129.33 49051567.93 60879762.05 62740069.22 50228418.96 67617985.74 82608518.54 74093684.91 85058408.29 53468017.34 66517497.76 69443151.04 80799181.42 118454115.7 76060526.41 95724177.44 140176024.3 134460805.2 41035105.27 44590336.57 11816291.7 12028798.84 19200105.96 22382309.14 54741091.49 56376950.23 75048967.19 40307160.08 36923836.22 65867579.99 53377541.96 80094766.74 95318435.88 85286830.59 61716565.32 56105281.18 106976792.1 86878685.9 54144214.11 67074637 58839514.61 85644366.62 82107565.83 73790779.74 50903096.41 52887867.03 72657847.46 60632150.66 64173511.59 93819559.88 65679600.22 100033577.3 108063491.8 62173055.96 116322004.7 64319173.58 88964594.35 61735483.83 108792924.1 77101857.09 83529046.85 85585916.25 119163058 107919630.1 94682857.15 93079002.71 16229614.75 21738920.61 15287365.47 26284990.18 27350123.98 25613858.32 47013877.98 47338944.37 89477600.16 41632649.25 51819623.75 48824813.29 84010417.25 85371307.42 74617363.95 64573825.61 55346342.41 62869214.99 106095034.5 122836572.4 86293379.02 75669836.06 67944706.29 74669584.34 77385528.6 48017997.68 46178011.31 104507791.9 96936687.41 75495842.54 49662199.05 77520564.61 99171630.8 126958126 93651698.62 64193778.79 100564140 86321181.36 76685057.3 81751734.36 82960292.22 94334127.09 106333996.1 78095673.16 79031385.03 26826891.3 28514888.28 26364590.35 48951330.53 C00448;C06111;C16826;C19760 transtrans-Farnesyl diphosphate;Farnesyl diphosphate;Farnesyl pyrophosphate;2-trans6-trans-Farnesyl diphosphate;(2E6E)-Farnesyl diphosphate;Nerolidyl diphosphate;NPP;2-cis6-trans-Farnesyl diphosphate;(2Z6E)-Farnesyl diphosphate;(2Z6Z)-Farnesyl diphosphate M+2H;M+2H;M+2H;M+2H Multiple InChIKey=VWFJDQUYCIWHTN-YFVJMOTDSA-N;NA;NA;NA 192.0738 96 4;4;4;4 192.0954_115.4 83868.7415 0 234498.8836 391854.8697 1693308.166 1151806.193 393861.1739 445488.9785 1119943.393 963227.6172 652643.5223 1238368.302 1019326.25 684860.4375 281194.0044 1185457.092 368481.218 658534.4448 811164.6603 554299.049 202137.3629 776969.4793 662667.7741 715686.0762 1107180.723 1097479.172 734599.803 913777.4627 417386.7004 526508.3088 1191788.191 420699.3869 1226063.853 438551.5482 1199455.399 1082650.227 1157294.713 1015602.074 1133548.773 940348.7915 877787.5637 1584062.721 1751070.412 1206447.089 1010051.767 1085204.578 792795.0864 1775234.071 1922760.257 1381977.102 937714.3193 1756462.611 1523849.836 617600.0333 1418412.977 803191.0997 1356564.025 968169.4106 1473330.955 1481225.382 1771612.602 1847866.939 1235340.154 1463712.074 0 0 0 0 503620.1197 254957.2706 344979.604 662645.8327 558036.4756 240629.0714 455148.8087 688138.8601 607110.544 0 470823.0801 1023387.294 0 0 1615894.317 815211.615 651709.9861 1003034.284 1233447.142 678026.4626 544192.2139 1690555.363 511846.6897 715018.3031 1062338.096 912142.0787 622829.9485 440688.1576 977364.4084 375944.5551 652999.062 1016870.037 1173926.352 745616.7466 933859.2769 662973.1739 1319831.497 236200.2643 912593.6399 981237.0804 790496.9899 1195500.152 1606679.783 732098.7622 0 1698629.495 955189.0859 706981.7763 733033.2025 1097980.688 726860.3374 300243.9114 710225.0356 353195.0695 636720.9957 907163.0423 641605.6167 895419.5679 795538.4376 1036693.348 2617625.254 976644.8367 1746818.885 603675.5088 466195.4256 691036.5808 793435.1749 798316.3642 587157.2265 605023.4638 1093148.228 535706.0458 1077617.92 1440430.572 767566.9992 598623.423 845506.7992 1087629.067 1609135.193 978593.7844 549590.2675 354159.5709 1296415.955 467772.8821 489915.805 862912.8744 289167.5241 1280843.802 1012090.237 1269428.493 1331611.131 1518587.445 1035674.842 706856.2928 725389.8241 869117.4744 1376176.114 1133786.8 1027261.046 427789.9867 283991.5375 1761706.619 469708.8039 245779.5167 494536.674 1071522.991 802248.5801 1604956.704 974204.2519 361621.4153 994804.4801 861991.1357 532886.6851 789196.7784 1324472.165 653721.4852 567642.6368 588386.2665 519394.7577 1050231.91 1446009.092 1627428.369 1024759.183 - - - - - 192.0954 115.4 4 192.1019_17.6 2078864.989 4208198.652 2172844.758 1672522.74 350208.3735 225738.8476 328932.9537 327163.0182 190840.9282 205594.3434 124740.9785 0 155028.3939 291115.6537 188440.0023 160946.7082 426621.8291 162689.9613 140161.5783 149344.5391 122794.6424 0 139664.4942 97684.60939 130451.3921 150419.0016 142142.0086 173329.833 0 0 147230.9436 158191.8694 955613.7629 0 134493.5354 127779.4418 131714.3611 154256.5795 126422.8371 114326.7958 0 164733.5153 0 0 142549.1629 0 2007891.17 1889534.888 3393815.371 4489174.575 2555503.103 1563096.651 185373.5081 264518.0222 0 333964.515 311573.5479 280998.1909 260734.8417 287493.332 254431.4871 275815.9117 0 272399.9104 275327.2378 206957.8039 279994.7924 258457.8817 209875.0255 219794.9265 230547.9984 244170.9068 236837.4294 230132.5358 302247.8708 259544.5973 306870.9597 303313.701 342020.4483 169597.1557 284608.8983 259596.2494 183463.0536 279585.8424 268794.8173 262685.9442 193389.9163 172346.8448 195611.4064 231164.2306 216957.2042 239888.0482 260700.7064 303383.3191 2539164.865 1516962.779 3979623.769 3051825.586 1324950.429 1818560.743 189275.0061 193368.1296 169576.828 1494641.188 223477.4277 228976.0131 206325.6982 0 0 247233.8535 266556.0907 313747.8795 218016.2826 256415.6004 224992.6459 244413.356 187118.3462 0 209030.6268 509882.3834 354898.9689 220267.3124 209012.3341 228031.2883 176105.789 322653.526 222037.7738 237756.175 249929.8922 219746.9103 328604.9843 171705.2795 363265.9205 234377.6641 219189.7518 189934.0568 3948860.045 273569.8942 200899.429 372381.3349 189364.2472 251670.6065 1316122.057 1312220.409 3485958.586 2571571.926 1921699.079 1536595.855 151512.885 144387.8137 1375290.893 136412.2851 164896.6718 136287.7812 253753.9603 162078.8611 162435.5169 147700.3838 244994.8232 140798.2704 96745.72366 114873.6839 0 311358.0868 137326.7184 154285.2996 134712.9025 141316.5897 291566.7543 831310.3418 153535.02 219859.4 161441.9757 157509.3762 135479.4635 164202.7062 2682036.388 0 142585.3803 161198.3311 130984.1063 151012.5708 270446.2948 127710.4197 164133.5586 174616.9791 144904.6007 1446567.272 1649927.738 3522956.457 3254604.952 C17902 Ephedroxane M+H Unique NA 192.1019 17.6 3 192.1053_33.1 1840265.792 1384950.618 943481.5736 1534119.322 1145651.411 936529.0291 0 1778678.22 6597028.97 6920736.338 2979060.333 0 2177250.401 1529077.412 1383986.005 999976.9067 2133016.304 4212101.451 1347828.95 755221.8717 5794390.671 2010074.214 1028195.691 1718269.326 1083122.863 1183688.824 14021049.86 4192958.183 0 0 1408907.39 1750125.992 1087516.341 1378916.873 2028467.861 4448924.588 729057.2728 1480325.41 2942500.116 2172802.344 2066959.695 1091020.368 1447373.462 2884217.513 1187498.409 1037161.652 1866105.046 763282.8448 882173.1346 1163366.943 1818179.539 382465.3202 785840.0968 1054385.931 933517.9627 1400262.497 401396.9634 0 5650631.341 5031389.675 5383022.586 3864855.94 1307579.878 7539973.434 5285062.909 0 3058876.414 2052879.272 2988071.299 2870575.12 571478.1913 1235837.307 659882.6752 519833.6159 1754439.098 10308814.12 1421187.461 2990102.706 759273.802 2523367.41 1916498.964 9193615.739 2826983.016 1516119.07 5054509.705 0 0 1473331.309 824538.6472 1849428.214 2125581.549 2930658.689 662078.1183 444110.814 2486636.538 1059855.684 2356133.622 1892504.345 2328279.699 1993164.009 678543.7968 609366.6434 2356256.218 7752855.866 3332654.987 738791.0876 4170946.857 2807700.954 713364.7491 4363581.851 4666924.718 0 2210231.011 1071504.415 1344511.303 0 585555.9731 2888175.257 2990546.733 1078319.409 641166.243 499103.4784 1231388.854 784572.527 1840776.971 1974652.254 3639398.931 3274203.44 2985467.98 8883460.277 2960966.446 774891.0452 5887359.526 1695601.72 7723777.284 2251626.126 6150552.46 892122.0335 1030950.33 550517.6775 624989.9883 489732.979 1012683.948 2183243.654 916200.4682 674045.8988 544773.3852 231016.2682 432172.8498 364252.1754 0 4256455.829 2563681.273 2807813.648 3507619.924 1621094.682 0 0 2134462.397 1142373.399 2380244.345 4976842 0 0 0 1838785.287 11375479.42 294475.2406 242071.3525 4016695.804 0 3036551.973 405905.8556 5607547.863 5756716.387 1307474.539 5532818.282 0 0 1224422.961 4726176.138 588188.5736 3587231.947 5179794.947 3665009.31 391400.4146 339090.7879 2634801.432 2327883.415 390758.7504 868125.027 C17221 Trihomomethionine;2-Amino-7-(methylsulfanyl)heptanoic acid M+H Unique NA 192.1053 33.1 3 192.1229_103.1 363841.7912 147172.6266 499784.5147 267013.5612 434789.8513 229545.9324 421693.4937 363656.3006 334422.9958 446478.6633 347248.998 0 311281.7814 792751.0191 481680.8831 519763.419 0 716734.9459 883617.002 212176.5038 336523.2819 107889.1306 399237.7455 694788.0236 667788.2428 461846.2492 468927.1373 541445.9263 528498.4461 653116.5494 682549.1656 305579.5848 0 0 674191.6663 355899.6451 0 304632.2496 364758.09 659114.3185 259345.4077 523871.2458 794293.1363 635106.2693 614954.483 437643.2531 312242.21 442412.1778 186266.5101 306961.1208 150944.2136 173045.7817 627923.6644 536717.6412 0 672855.4528 531011.9119 666884.1555 453887.9659 183656.5526 311446.233 221347.9604 846380.9288 680283.3908 494843.8688 479628.8119 385712.6669 571164.3055 488533.9722 294939.1876 444234.5677 673589.7484 502306.3307 482173.9496 180315.7067 395693.7096 354424.4365 262998.6557 473536.3492 603751.3296 368556.9716 314906.5845 278007.2334 1065439.373 459933.2903 609791.3427 433181.294 292465.4213 457615.2133 334246.2449 177779.2 490022.481 642083.0883 644319.1712 642429.3226 532877.1954 442819.754 334552.4584 824059.8164 594687.8277 426789.0157 538107.3721 235502.6279 400507.8884 477710.6395 402005.7657 751744.8212 427242.5167 737188.9289 691656.7672 546474.3827 483994.2764 1013202.626 606596.3665 363697.759 537900.0692 500650.921 324106.6257 270772.6746 251688.8066 471463.4151 565213.9871 271915.9439 778421.9343 550992.8415 279679.252 312478.6286 322611.231 186467.0055 370470.4818 588604.8732 405570.8794 283364.3613 257293.8472 508850.7652 202511.672 316899.8495 265428.7281 433107.8238 551841.0869 480279.7888 596825.4062 125340.368 775465.4885 671655.5527 233878.9774 465287.8832 310400.6587 362843.6183 612430.2274 237022.6958 400115.2941 446428.8757 366184.5563 361731.0732 570464.9136 524755.258 567567.9557 666182.4799 534230.2921 510479.9552 594508.7208 398030.0977 0 0 351883.3035 362812.0065 455056.0542 425971.3514 720399.4723 735650.9651 924690.2096 661123.6553 370277.0991 343746.1072 629302.8842 414133.4565 367211.2306 437979.1005 412218.3503 425662.7829 357676.7475 438393.8279 600537.6017 278640.2803 555173.7882 398147.8161 475741.9381 432505.0767 357040.0302 767268.3829 C07412;C08278;C14570;C16658;C19402 Pyrvinium;Suberic acid;Cork acid;18-Octanedioic acid;Octanedioic acid;16-Hexanedicarboxylic acid;Dimethyl adipate;Dimethyl hexanedioate;2-Propylglutaric acid;2-PGA;Dimethoxane M+2H;M+NH4;M+NH4;M+NH4;M+NH4 Multiple NA;InChIKey=TYFQFVWCELRYAO-UHFFFAOYSA-N;InChIKey=UDSFAEKRVUSQDD-UHFFFAOYSA-N;InChIKey=IFNXFIJXYVEYLF-UHFFFAOYNA-N;NA 192.1229 103.1 4;4;4;4;4 192.123_15.4 446992.8494 233024.7614 181137.5087 162944.6622 6612842.102 6391007.972 512889.8558 822221.1356 140871.1081 7276474.419 2752135.991 2000718.799 155206.5297 1388290.781 342671.6359 330637.4472 328454.3516 225086.2843 482271.0418 215627.8322 158633.9466 154242.1734 189615.508 1529392.053 6377464.156 6186080.687 158866.7718 272241.724 308689.2163 692951.9828 283868.3249 785126.9066 14174294.21 1205796.924 165794.0403 394037.7626 168248.909 145076.0463 149550.3144 536216.3544 1674349.026 251240.603 313807.7779 1256621.229 6276303.616 6442467.228 150934.6183 114887.8153 120891.2563 432798.6877 425443.6387 403186.941 9250374.627 8798373.063 500462.3154 1117735.717 675019.6171 576390.2248 479621.7944 431860.2783 3280354.471 448842.6652 406044.9826 440767.0802 533139.9873 512600.271 1575899.577 473449.6677 459676.7106 461906.186 480766.6601 600998.4959 8493111.258 7885044.194 485920.4589 3201336.216 567058.4589 488080.1641 571553.5634 553603.9077 377190.5598 626584.8185 1099415.645 528188.8393 504601.4333 5106849.834 494129.2415 468621.569 489576.7352 494992.4893 483783.5876 513129.5732 7963099.302 8070424.283 537642.0688 505614.0528 489962.057 452025.9532 439254.5344 443328.0379 9806148.937 9057993.693 426762.7736 407213.0273 434731.3844 433182.1151 2121854.972 478838.0366 831949.3436 606334.7134 592681.549 706493.9882 554750.7713 574175.8596 587442.6205 586769.2477 529674.0304 1791419.733 1451631.85 749631.5245 9201388.476 9002173.936 435655.5357 430738.671 1645921.848 446018.2392 477200.6658 547234.7313 560737.648 586074.672 568089.5488 702543.3149 499768.5263 450533.3467 444408.2859 503847.1478 463305.1311 472690.6763 557421.9631 458151.014 9200611.282 8842476.731 557760.8429 645621.3759 589844.7557 528752.9628 325414.7213 327894.5817 9050740.937 9245698.741 423531.438 411416.5345 441130.4347 491325.7924 412627.1126 488770.5683 536675.6647 607501.6206 558332.3983 497951.0497 1125433.479 1937803.148 798513.5437 415211.6888 361190.2381 357784.9915 417385.7315 8914309.345 7962515.355 1696219.049 635101.3723 643456.8201 595069.7931 492933.4178 454774.8234 433906.2348 418687.1426 290616.552 808357.2251 459058.6514 446547.8905 421538.6647 1574290.595 563249.6776 1381673.03 9041178.084 9200039.878 425633.2903 406410.4055 403007.9355 409929.0942 C15344 N-Butyl-1H-pyrazolo34-dpyrimidin-4-amine;NSC4928 M+H Unique NA 192.123 15.4 2 192.1383_157 2932507.106 1332416.529 1271304.012 1294117.901 0 1496660.371 835025.7371 1091562.646 1415737.702 1309684.898 1891748.69 1829619.889 1140694.465 853650.9892 2173913.865 867129.4567 1359536.533 1182097.664 1128687.231 1734758.495 1200569.738 1354044.796 1236468.173 1275563.328 258597.4524 1291932.64 1312178.444 1512706.682 735248.411 696202.4664 1420450.522 1217622.683 775375.5276 1278558.141 1054576.525 1809024.067 1828787.662 1911953.968 1042680.014 728450.9213 1187637.887 1304336.69 1547990.958 1130958.85 1203428.499 1509600.906 1058767.092 0 0 695095.6832 2621907.881 1775292.778 574313.2505 1209150.602 1935515.279 2289926.609 1577880.435 818686.8877 1435999.503 1635166.171 1186512.556 1441294.263 1314947.056 2929539.983 1047549.328 801362.4253 1160143.676 1313619.817 1530650.669 1198942.497 1251268.601 1351773.997 1411764.82 1822014.607 1125411.432 1597417.785 1756752.785 230538.0379 1179554.504 1086195.399 246213.4037 1054046.966 1473782.143 1361501.63 1142490.567 1337847.402 1174958.388 765451.6825 821539.1704 974313.5816 1066093.949 1131075.572 1289199.672 1635623.191 0 1607824.62 1115909.069 1756137.599 1875903.648 1611927.92 0 2120486.691 1493017.836 1220327.971 1504611.152 1100964.244 1626401.189 1570260.531 1893819.349 2171650.422 1645888.008 1850314.433 1496846.856 1632992.562 0 1504701.932 1265127.022 996357.99 1426298.177 1116547.509 1029511.887 0 1475487.694 1315594.169 972088.1838 1188076.461 1410765.46 1588308.018 1298580.598 1282131.825 921618.974 1214508.231 1305339.604 1576381.239 1255261.885 1849069.298 1604272.973 1433156.217 1197966.615 1350616.284 1262431.982 1064832.133 2099704.448 3334086.609 1469475.046 1324627.326 1690970.95 1504473.598 0 1147977.72 1145824.291 1271976.902 0 1951665.74 1687459.418 1469301.878 1358833.567 2605007.526 1421390.775 801833.3264 737955.2145 1369235.209 1161315.159 2209281.939 1891515.631 1241136.76 1357336.99 1214299.169 1867922.224 1596295.414 1702318.153 1578989.023 1620056.814 1505031.095 1233221.893 1120307.605 1304564.171 1433021.645 987935.415 896417.6662 1382200.424 1868280.049 1498081.467 0 2359768.566 0 1068580.661 1226782.484 1166871.885 1047292.117 2237539.79 C07904;C10935;C10938 Phendimetrazine;NN-Diethyl-m-toluamide;Diethyltoluamide;DEET;NN-Diethylphenylacetamide;DEPA M+H;M+H;M+H Multiple InChIKey=MFOCDFTXLCYLKU-UHFFFAOYSA-N;NA;InChIKey=UXDAWVUDZLBBAM-UHFFFAOYSA-N 192.1383 157 3;3;3 192.1383_287.5 2051692.112 1462361.114 2895133.038 2462766.98 1919779.912 2195084.662 1755714.284 874115.857 2262813.803 4676357.185 4424088.744 1150093.698 984349.7906 2158758.764 1601744.523 2280005.045 1166409.23 1080595.593 1396252.679 2261806.638 2270768.085 2228100.209 1332950.024 1207445.034 1218262.176 1782111.599 2408742.55 6160290.309 1249541.871 1187724.76 2676177.525 2671259.317 1202531.768 3939035.913 4443338.547 4776076.67 3605215.508 1696751.631 1262667.388 1635025.452 1590252.314 1788796.3 2414143.585 2403305.193 1438871.877 3201306.685 1333385.161 2519946.832 777879.444 0 1911182.389 5493192.409 1677536.163 2604353.587 1724677.675 2978902.201 3706587.537 2032138.817 2696183.453 983919.0527 1585209.277 1457271.358 1360577.553 2187485.661 2811805.967 1289150.845 1767407.336 1583863.873 2625742.48 774162.5782 2096874.069 1162731.67 1236080.23 1459473.45 2618990.335 998023.4312 5414543.58 3191306.467 1798380.58 1881954.89 1267912.931 2600924.277 629240.1632 1896323.324 2359573.603 2644657.774 1232759.524 3648832.286 4183023.964 1351054.105 3005277.052 3242628.143 3314603.191 1711888.035 2807859.194 1684002.107 3236928.597 2575588.363 3571737.199 2101084.166 1998697.816 3625160.868 593778.9094 2350718.511 4340521.681 0 1180795.053 2105865.482 1513932.457 2893562.861 2872381.627 1616776.927 1558597.542 2958922.121 3308561.619 2843744.044 3262364.572 1819995.85 0 2440953.789 2231837.191 3262188.715 3334262.163 2350767.039 1560221.217 1514789.483 2809679.37 936486.5131 4943860.499 2536715.439 2044002.888 2690456.13 1055727.117 3637519.852 1632948.231 0 1916509.902 979479.3952 1666798.981 1044425.057 2940995.361 2376917.243 2204191.086 2824858.75 3570059.654 1575418.611 798366.3861 1573410.812 3274743.486 1798336.177 3134812.794 4188387.676 1844048.533 3032904.7 1037855.762 3430300.767 3859961.634 1789508.859 3170869.113 2291827.294 1619511.619 1639275.284 1838351.818 2759104.119 2278627.153 2507518.017 2212466.881 2310525.121 2212646.008 2187787.178 1952349.604 2906592.798 3248409.09 1398366.791 2789903.991 2309905.04 1312638.452 670644.9759 2822944.664 1777991.207 2744643.227 2444840.939 896994.7775 1852386.168 2817474.775 2499859.485 2494560.144 3005579.958 732126.3304 1603678.621 2020269.918 C07904;C10935;C10938 Phendimetrazine;NN-Diethyl-m-toluamide;Diethyltoluamide;DEET;NN-Diethylphenylacetamide;DEPA M+H;M+H;M+H Multiple InChIKey=MFOCDFTXLCYLKU-UHFFFAOYSA-N;NA;InChIKey=UXDAWVUDZLBBAM-UHFFFAOYSA-N 192.1383 287.5 3;3;3 192.1384_11.6 7826910.719 2340220.166 12950879.9 12065610.56 1880357.124 738804.9047 2565889.497 2056123.892 2117003.627 2122853.936 2112951.324 1799972.404 2088691.187 2383040.249 2322270.062 2262785.101 2283963.876 2077974.306 2069577.575 2211408.179 2088911.685 1983862.504 1223638.422 1924182.168 1475985.414 1379782.232 2122190.412 2350341.248 2350340.624 2321769.766 2204654.028 2186567.849 2204811.014 2161766.531 2234952.983 2236087.465 2383312.4 2282777.273 2152973.433 2147578.789 2251933.393 2434656.864 2274441.714 2137227.689 828797.3027 1356115.709 12583797.55 11652345.26 1825789.918 2266399.143 12920384.93 12913112.56 1669186.169 1644575.157 2274566.636 1213189.195 2578615.644 2407896.904 2285412.79 2316140.494 2283496.683 2423717.864 2286789.063 2509988.622 2235843.605 2097969.832 2305228.232 2199477.527 2177707.444 2377441.767 2117630.43 2183926.66 1287713.371 1321120.797 2211059.367 2318430.984 2628346.743 1574323.687 2643387.473 2363376.413 2332726.483 2275617.667 2171031.12 2207869.155 2121746.524 2148054.103 2113182.022 2195808.996 2118828.173 2395211.358 2212099.791 2229175.059 1828737.401 1521210.412 11629114.63 13623096.54 2186328.864 2043446.587 12624393.02 11923030.38 1296077.827 960742.0354 1924422.708 2091887.203 1982939.377 2607828.115 2415147.855 2132300.264 2194465.889 2663079.224 2209582.939 2216145.636 2195995.018 2097470.232 2227271.571 2204226.53 2240811.569 2110584.481 1952858.709 2055753.919 1274435.602 842391.3299 1972123.279 2039304.268 1994231.748 2030458.28 2395177.047 2250702.61 2168239.992 2120416.081 1744542.029 2401586.311 1876327.224 2062115.259 2117138.261 8533087.796 2136974.212 2298168.387 2279271.981 2112044.509 1439833.767 1311763.657 13278879.83 10940948.52 2259986.234 2316131.667 12367814.06 12178955.2 1096262.778 944990.0758 1970870.364 2140429.378 2060318.667 2148756.208 2141267.616 2233827.216 2380072.031 2253499.275 2257176.907 2265186.774 2092157.528 2267861.668 2595711.933 1977567.321 1984527.23 1457207.409 2086633.364 2120981.384 800087.7997 2275570.622 2174922.145 2099443.967 1968701.314 2097631.693 2043398.66 2020639.686 2540795.902 2053169.877 1960765.518 1993631.807 2215052.652 1984916.103 2226252.516 2254177.643 2131412.452 1050236.209 1496783.308 12094419.35 10921236.58 2002322.203 9446924.696 C07904;C10935;C10938 Phendimetrazine;NN-Diethyl-m-toluamide;Diethyltoluamide;DEET;NN-Diethylphenylacetamide;DEPA M+H;M+H;M+H Multiple InChIKey=MFOCDFTXLCYLKU-UHFFFAOYSA-N;NA;InChIKey=UXDAWVUDZLBBAM-UHFFFAOYSA-N 192.1384 11.6 3;3;3 192.1595_32.6 19466344.4 14307182.1 3943761.147 4072300.415 71006691.31 67554083.22 296548631.9 64043652.8 59242808.27 51250497.02 143844180.6 1389403190 48351496.75 44064323.94 63539375.49 49909438.34 247764626.5 53846652.4 163308907.2 104295313.7 43080437.38 49940074.52 43979324.67 80697990.1 65487446.98 68077602.24 48371362.18 99518861.44 383983545 38860383.44 215508314.5 202160188.9 318002868.7 185134354.7 67827543.23 31666799.26 56680564.15 64598045.22 66123437.1 124522198.7 44794423.77 35897075.85 172418219.4 115762046.1 61170923.21 63284690.27 4682871.085 5050383.852 15142508.88 19230184.22 11373131.37 11060583.7 74644102.51 74632109.59 1098433852 67516568.63 26731287.19 41828494.77 14546841.39 40954390.41 49504605.88 40132943.44 146283221.4 44891204.03 54622072.21 157732358.3 138855013.4 289070015.8 52991980.65 39140688.77 126426542.2 56653787.74 69105519 71471612.98 172057081.2 472838243 37760432.27 81967823.51 44846523.35 491950895.7 62364472.84 39736970.6 816260545.6 203104182.6 62276509.06 26580765.6 37830745.71 199376976 59351612.12 63410787.33 50159827.76 44796348.92 73615290.69 74029042.11 11263593.3 11259325.74 19652783.52 40772592.47 0 0 123813107.9 124623734.7 53653062.88 54418496.16 418208492.5 142688545.7 772610708.1 17346925.34 16261815.69 63620000.77 37085669.22 134793648.7 48191627.41 316651709.1 37013260.62 8877615.157 24609297.96 173706464.2 65247926.81 71489053.22 123864229.4 127524560.1 66019680.63 114489346.6 18666845.98 29105292.36 211814119.3 159315927.4 500038904 0 48521488.76 957559504.5 29125085.48 94034912.33 27689169.14 0 32518712.3 59497883.61 94178092.63 68208958.03 136072198.9 136819322.9 0 0 41775501.08 86528426.65 29165054.94 26565839.34 120952295.1 120848767.2 110530579.2 81476578.67 84932670.58 171607676.9 106234148.7 115905127.4 21572413.25 21328343.54 84353965.79 52922942.49 63373924.8 50798709.4 35257974.33 121129908.3 28703669.37 96750371.94 58606685.99 123350427.4 115965328.4 112015664.5 61617665.93 55203596.16 84971728.56 89480704.07 64110181.69 65909974.58 56457188.56 70687132.83 50067891.67 55492892.67 60120851.4 60687643.06 54457820.28 1194322905 814743989.7 121286004.3 122226030.1 26919971.81 25142782.18 88488401.61 48731889.81 - - - - - 192.1595 32.6 4 192.5566_88 0 0 0 0 0 0 0 0 0 0 0 0 0 986585.618 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1391807.466 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 601032.5972 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1089128.406 0 0 0 972619.3835 0 0 0 0 1257734.627 0 0 0 646575.3329 0 0 0 0 0 1615589.785 0 0 0 1160770.843 0 907991.5691 0 1013937.656 0 2349142.205 0 0 0 0 0 0 0 0 0 451835.5788 0 554103.5817 678174.8866 0 0 468964.6101 539080.5405 0 2408132.331 606945.4119 910678.0681 0 0 0 0 0 758043.1236 533240.4259 957765.0818 881852.3083 632911.5079 925015.6117 1178759.253 513103.8601 712689.7772 808132.3796 1556953.993 4050254.577 664182.8935 0 747873.3547 2245964.863 867007.3347 574956.7756 1442331.47 0 549451.4136 542683.6049 0 0 0 0 C10602 Lilaline M+2H Unique NA 192.5566 88 4 192.8206_51.4 2841012.368 2324406.782 1521777.793 1499892.484 389423.7044 368642.7307 997516.7916 1008663.841 4519873.501 665041.446 956784.1229 486721.8485 1082176.575 1146793.611 2146772.296 585592.2393 4484292.921 2550995.59 928107.7703 1253540.411 1068953.009 2245635.099 580428.4534 1462899 3143889.764 2170118.881 2690442.468 1887086.635 508125.0184 1324697.779 1941866.141 565614.9357 2184369.008 1420251.687 2762790.165 8712496.76 3431311.055 995221.8108 695196.4631 1066818.952 584214.745 1590067.304 985033.6642 632660.3702 2734589.628 1055043.699 1668758.683 1450935.634 1921503.127 1726586.204 1081732.386 967794.4565 1887711.685 1827349.012 1147777.056 1843194.73 1421327.306 3867975.455 2174720.869 1336622.885 96790.41604 554641.0873 2246901.18 3824145.848 988303.5821 488939.8993 1642063.087 1780763.512 1622681.181 2168162.187 680768.4422 502601.9398 250253.5181 1790990.344 2565667.207 4198672.722 1251480.695 1938356.629 1467443.482 3842801.009 176800.6388 5901601.813 1288691.568 1502265.276 2206363.728 2951379.069 1917418.342 3254787.444 693786.7396 234402.8278 1060715.686 6122341.036 2132483.981 1070428.824 776075.6903 905109.6426 1438914.535 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440635.8162 593896.4923 877039.9247 1050392.736 1015847.712 1138946.065 2798520.213 - - - - - 192.8206 51.4 4 192.8453_245.5 0 0 0 0 1510014.603 1124439.765 906482.8321 665221.7944 0 1245305.195 1304604.046 1406491.376 1971668.482 843748.6362 1358820.469 1498675.187 1578717.257 1531129.283 1929584.543 1970505.494 1801426.044 2071063.2 1470461.463 1558625.157 486567.6604 1219037.498 1665896.558 1648096.102 1967485.199 0 1668074.025 1925922.386 1232059.869 1109870.215 1644636.071 965034.131 1478155.694 1628449.139 1735833.561 1914604.186 2281730.921 1054572.194 2581791.671 1247743.033 1149737.342 2298405.42 0 0 0 599658.4777 271104.0736 0 765240.7933 941186.6128 636642.7332 1176156.795 1333694.648 869679.6644 1143563.975 1287070.86 1728541.997 1452777.267 916560.5439 1223698.985 1404483.462 1778485.547 1758610.595 866332.8731 1622497.612 927700.8499 2265055.742 1727587.658 2001368.456 2394467.463 2631666.996 1722479.931 1905487.308 3602651.752 3682315.276 1563972.074 2461568.847 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811134.0711 2154075.881 2623525.954 3109577.652 1229519.037 1745888.18 1372511.823 2132812.53 1278986.314 1456628.997 707963.8795 843967.8222 1743694.215 1372112.782 1718073.725 604804.5065 2072348.241 820567.6509 1102272.647 1751909.726 1451565.871 1657121.487 940733.0995 1037068.96 712067.7516 2617624.245 - - - - - 192.8453 245.5 4 192.8454_171.7 0 0 0 0 0 0 298061.2138 194987.7686 0 0 194156.9745 0 0 428456.9083 230600.5974 551196.225 439282.5928 194500.6281 0 214099.6071 195729.7132 0 214907.4229 363345.1872 396911.5834 0 0 609153.3469 0 0 321356.8096 197594.5319 407364.168 318749.1952 534608.9384 420648.363 0 0 538110.8351 194072.21 195106.7453 303890.2191 194519.5214 386701.7181 489474.4026 0 0 0 0 139975.4368 71182.54344 0 326489.1427 368005.4364 289766.3536 368677.9915 395205.8055 165271.9228 328116.6436 444672.9706 432939.4927 552270.1568 369574.7317 1123250.345 309225.3912 636857.0188 245166.2949 579967.7136 252846.0413 590358.7098 342770.911 263522.0567 332851.9427 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404822.2706 756190.7803 907325.5296 766846.0654 615286.7594 530486.5367 435695.8407 391635.2911 400543.2909 413682.5375 381212.8359 310445.2587 350392.3022 647083.0309 442112.4539 401433.5075 506773.681 461046.4615 444559.0246 973060.2143 522487.3163 473561.7345 0 222438.9835 0 986932.9548 - - - - - 192.8454 171.7 4 192.9218_244.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1222737.442 0 1454806.249 0 0 1787073.916 1080591.422 0 708863.8553 0 0 0 2608211.165 1797129.092 1745791.532 0 0 0 1754899.789 1669606.648 2159900.324 1408216.958 0 799747.5336 0 1279856.409 1215579.51 1529634.527 1590274.188 0 0 0 788995.4728 0 0 485050.3758 590386.8349 459825.5399 1324255.878 1395406.44 966005.7127 2016580.029 1559696.258 1473171.353 1661228.728 1767606.938 1512459.504 1473367.191 738018.0633 609343.5938 947271.7825 1235731.373 1683634.624 729336.9503 5726848.52 1260835.066 2260228.246 1412160.229 2002752.096 2192081.164 1655887.535 2481644.646 1759408.516 3620411.002 3303967.056 2036324.115 2516506.352 1779485.695 1510177.864 1378393.627 1620110.871 1908219.167 1851348.681 2793984.359 1921924.491 1014073.942 1955463.871 1671245.767 942709.3388 928001.3896 905556.5771 817162.0033 1179079.322 981464.4502 576212.608 503670.32 1475547.26 1529094.777 450748.3667 2471265.334 2031794.906 1286533.067 1042916.156 914643.9057 928736.6678 1243178.933 2063534.079 2171541.102 771465.6013 1422012.043 3863547.642 3821672.634 2616448.02 1352226.219 1262679.192 1133356.721 2571635.263 2546817.709 1243433.142 1470833.565 1220517.174 1527500.995 1650555.233 1999839.012 1183041.614 2735996.933 1949445.673 3373586.058 3518292.835 3632264.681 1355027.786 2730392.044 2819160.337 1583421.321 1535077.465 1333444.656 993645.6692 977016.3856 1668773.613 2161349.622 2414604.933 1808033.94 1062658.238 1066541.943 3354201.595 3344791.956 974037.1711 2771325.642 4107503.866 2413121.048 1604480.418 1450129.671 937543.6787 623995.9204 2483898.896 1760459.615 712805.6754 952094.2833 0 721977.1343 0 1196100.365 1247431.289 3281399.642 3571621.553 767315.6081 1568860.625 1368355.633 3383516.237 1226887.671 929712.7178 441382.795 989079.8822 1989335.531 41751.83287 1275648.676 1025348.693 1660015.338 903960.6447 3286183.761 1266000.576 2017518.891 1492432.27 1421709.818 1429766.304 1106774.038 2560876.724 - - - - - 192.9218 244.4 4 192.9354_78.8 1779744.332 0 1600636.499 151658.4857 397516.1973 0 201612.7262 270751.5213 1033423.83 572414.7776 644693.3673 2422227.316 4845717.169 261580.0063 522840.803 1184346.105 996174.831 119511.0416 433691.8512 673389.8333 640078.5225 885181.0937 1530838.852 960823.5251 662069.1205 766817.4964 1747099.897 738419.551 949488.018 787259.323 974224.2279 1044108.76 946803.2134 927888.9696 498082.276 1979202.969 1935839.878 2006438.176 1196661.301 1041054.472 1047236.017 1260721.736 297854.582 770283.1435 852133.1982 517242.7585 107448.8544 210192.0897 27232.45078 474261.1021 492287.3386 465577.5623 464334.7577 468209.3928 633810.7794 521128.698 807769.0672 685851.3635 503042.7351 2495497.658 947231.173 1043421.646 1107285.894 831705.4335 891943.0812 790833.0699 536108.5778 1148023.641 1060856.189 1556208.192 710078.9347 1026775.926 418359.3446 414357.2106 904026.0752 600722.9647 1208605.412 760244.7903 551459.5041 887907.061 780784.797 0 1047805.503 1912326.473 675584.919 7105298.364 870439.0963 618919.0965 794522.8007 899469.2283 559272.8332 677244.5706 563382.1962 549282.7394 1376136.767 433125.3853 414957.8789 0 501051.7116 71284.31926 108023.672 201887.8991 752164.417 759696.6293 4479099.268 587854.6577 1296915.163 191206.2924 917585.7801 1299781.506 2493143.149 748044.4967 671973.0944 1120996.49 841544.6087 456679.1528 327302.5022 717693.5062 893434.3762 1025725.963 272727.7774 66779.23407 1188337.19 1090305.121 3113102.707 674029.2477 1049886.549 403351.7352 2555307.86 4146572.565 640863.4187 966210.3796 1659602.513 258867.6649 2991340.004 674224.9652 444555.6412 703085.4573 342653.561 1058873.878 323497.8796 328756.2756 70753.59792 61018.3323 317191.4769 0 0 0 0 0 2665744.208 367070.7451 348378.2777 296412.8363 954295.993 627196.9169 1143444.278 3393321.04 1041191.132 2184489.108 1375642.069 1308182.512 0 0 0 1161105.173 648500.3122 260751.4864 0 522308.0093 1181353.117 3065161.737 459267.9735 978692.1941 2478333.835 2304321.482 1004132.862 1107447.189 1080265.266 924598.1802 3811258.153 1589003.642 648654.0929 726301.8574 1467619.611 198455.9973 245282.6817 1323926.163 45465.26764 0 632440.7414 - - - - - 192.9354 78.8 4 192.9627_70.2 126760.6773 1053375.694 0 892616.5188 0 0 0 963040.0123 351546.4582 305730.5759 829825.0821 1609187.845 656032.7302 754229.8938 843686.3146 1602779.12 2604909.525 1599080.663 1335041.34 1068872.159 1091745.719 1543185.928 462731.445 635787.7763 1009300.513 0 944671.6847 1046729.299 540097.6578 0 641294.4974 652949.5303 1062156.204 761661.6531 286978.943 0 1736487.479 992823.4413 587559.4118 177437.1679 254135.7221 401922.1034 1688647.739 1551586.191 0 1019962.304 0 0 2039596.007 2587856.636 24837.03832 0 0 874257.7629 1347302.751 2216681.72 1760925.726 1139578.418 557539.727 822060.9389 1339460.51 619988.9646 1309987.708 1458350.726 734996.8483 744385.2712 869091.2879 1603266.665 376671.0563 324613.6907 469076.0189 632626.6795 355019.1764 774298.9513 718427.65 584817.0215 1041089.397 752030.3159 654483.4537 1027727.742 470249.1276 0 1396841.575 349940.344 1333991.135 0 543061.2204 1025445.184 269431.3908 995935.6668 850804.7673 1380797.64 169979.4854 845282.6881 0 0 1212155.415 888350.4998 196475.8297 495558.0697 512600.9903 629602.4432 798468.457 536293.2207 893442.705 317376.547 918263.4004 497671.5202 879884.9369 445378.7348 1533598.646 1565428.11 622130.1676 1502851.71 425766.7439 805236.4797 1037918.047 622817.2638 905036.7281 798411.1759 434220.2694 297162.9663 524245.9299 571083.5916 4041170.441 2211417.036 591954.1061 575892.1586 1158541.767 2644521.789 1206601.425 1574113.251 858124.3519 558453.5281 255251.2009 850181.6519 1117206.687 631800.9852 838419.1062 446377.5564 674228.8337 503531.2089 380143.3304 183771.3284 1037525.104 1657704.459 455167.5482 89167.31418 366673.2836 866191.5772 1791999.601 300373.4578 418538.5886 448402.7819 586563.2048 208585.5057 0 537410.7677 2022278.015 1101441.137 788063.7896 530263.5412 0 0 0 1018399.867 1219199.904 304314.6439 501270.787 838674.5662 2366805.956 1045687.905 1288471.345 1868089.907 1363223.46 564856.4868 959954.5257 745263.2547 1156209.492 1250539.001 647719.5269 855872.698 1115529.682 277699.6856 775683.1057 691744.396 748029.3819 111585.6934 990970.0837 726374.6651 324247.0313 C11353 2-Hydroxy-3-chloropenta-24-dienoate M+2Na-H Unique NA 192.9627 70.2 4 192.9763_15.2 776570.6831 148172.1605 131245.9237 141239.964 138999.4116 140727.1503 172734.9606 190625.7308 140237.0823 166893.2452 162448.9849 168018.6909 139750.21 221181.5714 168145.0145 192875.8702 158636.7186 181785.1454 189224.5161 149142.1454 133532.5316 118796.8441 146402.5019 158846.1301 151435.3326 149408.3273 155505.5096 171303.4809 166763.7259 104786.3895 132092.5927 129558.6011 128782.6132 137383.898 137875.8458 155383.3215 184222.3265 145126.1071 132161.7699 124446.8182 162340.5195 133203.5638 122418.685 107056.455 126776.0979 147602.2003 146993.328 0 0 243934.5783 153583.2416 255990.9185 228272.5856 312509.5699 279958.7548 150224.7897 175975.1742 212573.899 270144.6013 215774.4708 239658.2976 287642.2516 179012.0722 541369.5273 125308.2245 174671.0944 190649.8129 158160.3153 203875.045 95494.48024 62651.08015 160350.3581 139333.4789 189450.9866 120552.9927 94187.02081 123738.5973 140495.6114 65175.71285 87961.62132 140801.2325 171080.892 149241.7811 89606.08469 57836.94502 124777.6123 108643.4278 104125.2575 153768.6421 125180.2789 153586.1385 102774.5862 180377.4692 99067.30142 90915.47537 27509.00417 120246.8888 173254.4975 57748.05374 28548.56625 189293.3956 172576.8092 205938.6463 177807.5339 178938.9497 242177.9625 242187.0868 201062.1112 178174.9952 376608.2488 177236.849 223770.8882 165347.8582 231947.9392 181516.1558 173033.8548 238125.1048 154158.1222 288158.736 146080.6093 144152.8891 165791.632 166155.7754 135643.2151 185363.3015 236952.2147 156375.3323 118173.4576 103297.4957 161309.1018 130679.5843 194308.4544 109031.717 132080.5824 73327.41781 146172.682 168939.5229 138917.6023 278078.0198 261451.8472 194378.131 89398.66575 194421.2642 0 31555.85964 72905.99964 63025.0076 71299.04901 93244.10006 217664.182 220301.9669 144013.2139 176038.547 145945.0633 165177.2449 198561.1178 132956.8323 193313.6171 175047.711 288742.6256 198566.7316 210477.1128 151152.5658 91392.24735 110960.5553 161197.0598 169440.927 175288.4028 155890.6141 128464.3878 184145.5778 167359.6102 214650.2724 81438.2759 94307.91541 518346.3975 103821.9052 218683.7886 87395.92255 189849.9017 151974.9877 126069.3998 138340.4677 109696.0465 242522.7959 139883.5614 102962.2919 219378.4966 160874.9679 39563.52847 62970.27304 C02543;C02914;C11499;C11537;C16069;C17205 Glycerone sulfate;Dihydroxyacetone sulfate;(S)-2-O-Sulfolactate;(S)-3-Sulfolactate;(2S)-3-Sulfolactate;(2R)-3-Sulfolactate;(R)-3-Sulfolactate;3-Sulfolactate;(R)-2-O-Sulfolactate M+Na;M+Na;M+Na;M+Na;M+Na;M+Na Multiple NA;NA;InChIKey=CQQGIWJSICOUON-RUOZJJLTNA-N;NA;NA;NA 192.9763 15.2 4;4;4;4;4;4 192.9764_280.5 5541842.599 1291956.634 811491.2255 0 2901900.149 3219706.741 2647275.298 3170568.811 2230904.363 3479400.998 3402850.269 3432561.658 4682024.294 3630694.05 3518654.483 3960245.565 4035163.252 3710564.134 3117298.149 3223155.972 3071633.091 3164620.489 4183684.589 3256019.132 3002840.888 3228733.516 3610660.917 3383130.457 3689444.4 3497178.335 3557149.053 3025070.564 3675477.797 3042648.297 3622680.857 2834800.84 3343871.885 3311756.268 2932228.905 2779091.834 3011675.84 3014680.675 2963465.007 3004267.743 3553572.339 3223869.101 0 0 0 388680.9709 272008.942 169031.0313 2990786.162 3620701.769 3675934.689 3741563.747 4091489.041 3337903.261 3847431.779 3756212.964 3909928.838 3616693.406 2418605.598 3246761.406 4487647.057 3913359.106 3864816.486 3566755.909 3447601.972 3631888.089 3669817.874 3333225.655 3794856.679 3765518.169 3347347.138 3668152.392 3284157.429 3897055.402 4180038.688 4067995.322 4035915.293 3215216.914 3940107.891 3782584.746 3107031.535 2622308.622 3358724.619 3192928.683 2965779.11 3201937.747 2427852.639 3136908.773 3453280.427 3192153.751 119357.9333 0 92404.15488 423210.8106 406502.6535 481573.0474 2976204.447 3801041.932 3833939.421 3686597.19 3930328.188 3502628.411 3313085.782 2820337.897 3532384.397 3642475.516 3249182.122 3820128.862 2695000.285 4127268.663 3362990.316 3022464.161 3930210.818 3834957.687 3519134.959 3819593.471 3888760.462 3842395.714 2714717.771 3909986.842 3231054.949 3634901.086 3460908.068 2650032.347 3104722.333 4849392.081 3861515.775 1437473.203 3815553.892 3374957.493 2705576.995 3763130.657 2853829.286 2718469.035 2255047.835 3352394.573 3776345.201 3469844.768 473000.7943 388346.226 724629.4318 942617.5009 855227.1689 1094399.88 3055707.483 3806349.944 3827773.179 3686535.158 4053258.805 2829786.447 3811070.403 2927202.266 2401872.809 4202461.238 3175501.823 2909819.393 4006456.106 3784463.144 2302266.198 2855886.566 2547886.93 3659328.917 3547156.762 3959002.137 3179731.566 3697244.429 2939815.407 3680117.304 4401966.072 3659686.563 1559988.365 2271099.371 3453317.405 3597052.579 3317247.319 3869840.669 2918876.185 3180198.483 3481864.734 3791738.074 3547920.322 4111309.086 3852891.866 833299.8111 948195.0367 1040427.166 1183940.781 C02543;C02914;C11499;C11537;C16069;C17205 Glycerone sulfate;Dihydroxyacetone sulfate;(S)-2-O-Sulfolactate;(S)-3-Sulfolactate;(2S)-3-Sulfolactate;(2R)-3-Sulfolactate;(R)-3-Sulfolactate;3-Sulfolactate;(R)-2-O-Sulfolactate M+Na;M+Na;M+Na;M+Na;M+Na;M+Na Multiple NA;NA;InChIKey=CQQGIWJSICOUON-RUOZJJLTNA-N;NA;NA;NA 192.9764 280.5 4;4;4;4;4;4 192.9985_85.6 1458821.708 4946066.454 2170925.557 2088995.76 0 0 247422.3045 0 289949.3279 328261.0538 369712.0097 215957.3731 0 0 314798.2939 536553.7698 226881.4671 0 212225.9768 174536.8313 201659.5885 0 199030.9287 156477.9172 0 0 0 139289.0948 434330.0796 0 201728.3606 0 164861.7564 280017.3224 338978.8315 0 0 582812.8705 313304.3735 400281.0882 1392368.581 317828.5781 374382.7237 154878.2285 0 0 2382137.796 2463021.031 5220347.235 5282778.026 2589630.275 2497580.971 0 0 0 0 225121.5314 263783.8515 267335.7913 0 0 276746.7722 1173620.678 650788.8028 291082.5722 203913.036 191709.4669 419234.5708 348317.4911 238476.2799 226391.6621 381788.2408 735482.8883 0 256460.643 471445.8738 326829.2033 441373.3362 215849.6563 0 426693.7236 224708.3635 0 272491.202 519093.1633 0 453819.7476 400054.1746 260367.0655 467811.1423 266241.5188 188835.6677 0 172958.8364 2327605.947 2646691.707 4936483.648 4933449.564 2938254.384 2756760.401 0 0 363690.8738 149312.9192 106627.1832 1261601.792 327425.0305 371426.9716 1084832.812 147886.4426 1159707.981 81834.4858 844438.4891 330810.3212 205319.7027 0 264021.7255 191174.1838 433782.4842 341755.4037 0 0 1067184.252 259055.6636 381636.9111 357318.2099 191296.4227 497579.0052 348085.7542 697108.1399 416677.1599 339868.3942 371031.6186 216059.6289 2756859.56 1419333.987 247383.1316 138766.6091 263254.5269 272784.2453 0 0 2328793.488 2438817.468 4858503.445 4306426.499 2717828.397 2791746.565 909672.5748 0 146261.2195 57917.33251 274403.4926 0 255887.1715 237925.9905 288663.4007 379756.5724 188044.2519 285833.8523 259307.8263 899347.4154 0 0 0 513131.2242 295540.2702 0 0 314956.5605 136864.8835 115226.8135 97183.33684 257326.6344 338029.623 245306.9971 237338.9481 197026.8744 0 136021.2005 129528.5807 250861.2432 928825.5189 577296.2387 318149.429 0 0 2738411.66 2771373.41 4805882.743 2484137.972 - - - - - 192.9985 85.6 4 193.0065_289 2807224.243 1108143.6 1991690.086 897835.2596 1426280.504 1685355.781 1418441.435 1903927.91 3647269.538 804708.0464 1456972.595 2712048.224 1791732.684 2433367.465 3004071.615 2316948.418 2233255.92 2009123.219 1408781.473 2782973.396 1638697.962 2286008.098 2018832.953 3235079.548 2989412.547 1137728.884 1827686.838 932971.4664 2628023.57 1917700.72 2366985.7 3326217.632 2498837.832 1141050.703 775247.4481 777388.4349 2061138.711 2600118.368 1840374.553 1103815.917 1361850.158 4234289.348 1792150.419 615584.2001 2179997.635 970698.3918 452120.7067 1943268.13 1334210.072 1427990.627 1383249.655 3048406.53 3214248.045 1757473.641 2500513.099 2074648.27 2787604.563 1823097.614 2028333.839 1467233.912 1370902.909 4088693.939 3228960.365 3963024.776 1084389.546 1735310.606 1820155.622 1982263.367 1436697.822 1004438.879 1738143.574 1580945.655 1187060.488 894547.0483 968247.9578 1476632.945 1258071.104 921543.8627 872765.9368 1238616.869 2503316.791 2564274.225 1642803.554 990413.3489 3490087.724 2773538.654 1870232.762 1283741.448 661415.8995 1585151.867 798567.3482 1366704.1 1968008.347 1379393.736 850383.1687 844474.2821 2892069.707 1701703.633 1484206.967 1335795.88 1017819.963 776934.6238 3134910.689 1754526.168 1046170.324 2065919.902 5055661.886 3901557.861 2224054.986 1039229.125 2753541.14 2268296.805 1827361.202 2952902.583 752827.5786 1092022.45 918736.3563 854238.5046 1300728.153 1676536.183 1149560.762 1156581.1 1242243.562 1810897.763 2227485.166 3531113.33 2021183.544 2510770.713 2284396.473 1081614.728 1055140.624 1466301.691 1709280.667 1599057.04 3817476.495 1189104.467 1409380.194 1381702.011 1315243.668 1100125.95 1153332.975 2437219.006 1117681.041 785589.3842 1089574.893 1967974.732 946562.5077 1078946.127 1038587.742 671031.9612 3561649.799 1881421.495 1398880.116 2885585.447 4718249.399 1208464.728 2003137.719 2329531.921 2554306.482 1493361.345 1455089.536 2146415.212 1906729.255 1016209.046 3078044.712 1350670.469 703789.6948 1134980.428 1134753.949 1876249.612 1313976.585 1102007.972 946433.7985 1331215.576 1566646.394 1089907.449 2516870.045 1633243.514 1504052.255 1154789.271 2551464.36 1616851.034 2490741.455 1284967.507 1980927.335 1467732.122 1708324.923 1002138.282 1002933.433 4311372.333 1518714.586 C03753 2-Chloro-14-naphthoquinone M+H Unique NA 193.0065 289 3 193.0278_71.2 1829401.436 4699804.126 3145481.353 3369828.549 496129.9388 518815.7342 0 0 0 0 0 0 0 0 0 0 663377.5076 0 0 101669.5535 167037.2281 0 0 0 0 467338.0816 612057.4962 0 0 0 0 0 354712.5335 0 83399.74308 0 0 768882.4743 0 0 0 0 0 0 465430.1487 426002.2423 3314328.45 3420234.963 5253041.963 4564643.681 2799220.185 2776186.021 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120514.2623 311174.5101 2394475.873 2511820.324 4386114.903 4114673.679 3094031.634 3101405.263 0 0 0 0 0 4510184.214 0 0 0 0 0 0 0 399023.6869 26548.19456 0 876147.6169 0 0 0 0 0 0 0 3518590.264 0 0 493062.7652 0 1767062.538 154849.4746 0 0 0 501737.7013 0 572169.6673 0 0 0 214293.3657 165891.2711 2634312.852 2606429.097 4150857.65 4265932.701 3241462.697 3107506.362 0 0 1516331.924 0 102066.7928 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 593337.4503 0 0 0 341311.927 0 1528170.999 759300.1413 0 968352.6857 1114953.161 500106.9446 0 0 69239.99822 54237.7294 0 3089268.459 3058421.582 4475356.717 3833129.638 C01107;C06609;C06610;C10061;C18627;C18911 (R)-5-Phosphomevalonate;(R)-5-Phosphomevaloonic acid;(R)-Mevalonic acid 5-phosphate;trans-13-Dichloropropene;trans-3-Chloroallyl chloride;cis-13-Dichloropropene;Euxanthone;17-Dihydroxyxanthone;13-Dichloropropene;D-D 92;(R)-4-Phosphopantoate M+H-2H2O;M+2ACN+H;M+2ACN+H;M+H-2H2O;M+2ACN+H;M+H-2H2O Multiple InChIKey=OKZYCXHTTZZYSK-ZCFIWIBFSA-N;InChIKey=UOORRWUZONOOLO-OWOJBTEDSA-N;NA;InChIKey=KDXFPEKLLFWHMN-UHFFFAOYSA-N;NA;NA 193.0278 71.2 4;4;4;4;4;4 193.0346_97 162380.3015 471272.297 2166267.043 1162918.433 1687322.628 1683094.957 0 0 0 0 372422.4011 0 0 0 0 0 0 0 0 580558.0209 415105.1479 812139.1012 0 0 0 1283945.744 0 0 0 0 0 0 232927.5968 0 255458.243 0 0 248346.0885 0 0 0 602176.4145 1026999.346 0 1517039.513 1083285.188 1300086.495 1145547.209 3191960.575 2266429.07 1204819.371 1045791.681 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 841445.9567 0 0 0 861473.5851 237047.1658 806355.5017 745035.6142 3603136.88 1537583.932 916451.7577 983607.9406 0 0 570668.2862 0 0 0 0 0 0 0 0 0 0 0 0 0 0 554245.7626 1830886.198 528457.6439 0 0 0 0 900438.5449 0 0 0 0 0 0 0 0 0 0 0 584110.4633 0 681145.5671 0 997925.492 710389.1916 734666.5114 803568.8309 1590692.363 3987003.262 1433682.737 1382556.405 0 0 555296.1003 0 332176.6766 0 0 0 0 0 0 0 734278.6883 0 0 0 0 440016.7421 339458.6174 0 0 583986.8601 1005058.608 0 0 497068.4622 872994.019 435638.0086 568044.9337 389947.8661 1098172.067 601603.8811 0 576444.7129 343456.1243 606382.0071 0 0 860441.6837 1387816.821 1462158.065 4467312.003 0 C00158;C00311;C00451;C00679;C02780;C03600;C03921;C04575;C04617 Citrate;Citric acid;2-Hydroxy-123-propanetricarboxylic acid;2-Hydroxytricarballylic acid;Isocitrate;Isocitric acid;1-Hydroxytricarballylic acid;1-Hydroxypropane-123-tricarboxylic acid;(1R2S)-1-Hydroxypropane-123-tricarboxylate;D-threo-Isocitric acid;5-Dehydro-4-deoxy-D-glucarate;(2R3S)-23-Dihydroxy-5-oxohexanedioate;25-Didehydro-D-gluconate;25-Diketogluconic acid;Carboxymethyloxysuccinate;(Carboxymethoxy) succinic acid;2-Dehydro-3-deoxy-D-glucarate;(4R5S)-456-Trihydroxy-23-dioxohexanoate;23-Diketo-L-gulonate;(1S2S)-1-Hydroxypropane-123-tricarboxylate;D-erythro-Isocitric acid M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=KRKNYBCHXYNGOX-UHFFFAOYSA-N;InChIKey=ODBLHEXUDAPZAU-UHFFFAOYSA-N;InChIKey=ODBLHEXUDAPZAU-ZAFYKAAXSA-N;NA;NA;NA;NA;InChIKey=GJQWCDSAOUMKSE-STHAYSLISA-N;InChIKey=ODBLHEXUDAPZAU-VVJJHMBFSA-N 193.0346 97 3;3;3;3;3;3;3;3;3 193.0449_86.1 1001879.526 201823.568 1796168.871 1304319.313 3855167.174 3266977.186 1362254.67 1944164.68 2694367.875 5002536.145 3687518.614 3864407.439 5469180.416 3795492.352 2080868.999 4132912.961 3219126.565 1710260.751 3049321.262 3223504.644 2674667.161 5566242.212 2333328.28 2943655.832 3308725.611 3412174.823 3001833.243 3754102.691 4476502.913 2805932.455 2992031.489 2710024.973 2992756.692 3641901.159 3692433.88 2836430.639 3002640.623 4489480.149 2030519.177 2602037.166 3673846.232 4591349.134 4129804.308 4512792.17 3463869.532 3260800.488 1966868.848 1927137.753 656479.4436 678324.2504 834290.3486 1138145.039 1482520.755 1713791.208 3240786.75 2315897.242 2879109.94 2467262.707 2852255.601 3786938.732 2518751.767 3268203.399 4650909.987 3059378.954 2998425.501 2358682.099 2250686.98 3426693.02 2827077.887 3532798.609 2945786.069 3459849.944 1563797.605 1639647.099 3413286.454 4514809.712 3590467.489 2860888.119 2757317.644 3696925.916 3607417.461 3890807.962 3673915.453 5067993.992 3080888.352 7588399.203 3181544.263 3464016.182 3357459.459 4738161.049 2639819.071 3175299.627 5237048.158 4060875.142 812270.5802 1007603.04 591585.2753 727121.648 788214.5793 923546.2654 1399276.632 1332865.743 4101061.158 2436753.189 4629339.724 2812928.554 3242215.047 3714074.396 3524746.181 2462339.436 4291736.585 2523992.17 4233327.652 3418621.568 2518956.025 2885028.519 2860408.637 3614186.847 3171467.853 3032838.504 892354.3406 1280185.847 3762136.87 3251928.73 4552820.752 3914975.703 2927847.397 3421351.782 6053736.325 4912758.69 4457072.829 3221550.97 4282425.64 2410511.928 5344928.292 3642793.113 3002955.914 3314228.14 4464975.751 3209112.285 2459704.086 3005380.339 1254808.093 1108172.618 703670.7163 1070483.276 1633987.359 1729016.294 1481481.725 1582223.418 3709892.907 1814513.557 2047553.975 1893036.342 2899910.609 3077305.156 2621441.849 5007964.803 2785112.216 3831940.625 4210156.613 4717635.888 5088326.013 3003887.759 2104661.021 3056035.702 3151503.777 1544228.667 1493427.12 3752907.807 4017945.804 3377336.223 1774876.743 2342139.82 3938117.977 5873590.441 4133208.374 2588057.364 4534423.65 4535155.644 3808240.007 3861972.905 3697783.502 4180659.404 4503076.764 2983264.497 4169019.24 1787137.779 1422501.653 1173906.227 2117860.82 - - - - - 193.0449 86.1 4 193.0456_31.8 1033114.797 336746.4841 0 0 1538400.421 1498604.393 0 323016.7001 0 0 416983.011 117060.0333 1307658.377 0 0 0 0 0 0 0 0 0 498485.7285 0 1297242.299 1329038.322 0 0 90579.00204 0 0 68347.83614 58018.16458 0 35249.84916 0 0 0 0 0 0 52193.7246 0 0 1145528.378 1137213.201 0 0 0 0 0 0 2278649.348 2321404.794 0 0 69757.60538 0 0 0 0 0 0 0 52198.48461 0 134274.8046 0 0 0 0 0 1766820.69 1690239.876 0 52920.57772 0 0 0 0 128567.013 0 0 881795.3541 0 61589.5257 0 0 0 0 0 0 1801273.661 1891706.405 0 0 0 0 0 0 1560437.028 1891203.897 55520.27129 0 0 0 0 0 27824.21465 0 0 0 0 0 355458.958 0 846941.014 2947863.625 0 0 1567729.89 1552637.505 0 44594.99363 1139232.006 0 6840.037051 184928.4332 19894.94754 920653.8305 0 3729483.47 0 0 0 40363.75782 93304.53182 72934.46312 96211.99346 0 1620068.022 1548159.946 0 0 40172.64509 401302.2569 52915.38554 53593.96133 830312.0694 864890.9122 64694.39118 57780.17037 58922.73812 886318.5626 274546.9959 63405.11928 55256.90319 64850.49236 193909.0196 68024.91813 51214.85558 66031.53264 64443.21422 67982.46568 4342699.097 155934.4234 142871.2313 744261.6275 712056.805 57818.864 57625.17472 120663.9595 58940.9794 68057.86299 1255281.382 656420.8863 78235.8366 98646.3971 72480.87707 445097.9234 58057.4379 757474.5087 97898.39387 827823.2949 79095.71971 719228.6148 752445.6628 412084.0723 65825.12973 817914.8501 82570.40808 C05576;C06720;C06729;C06731;C07123;C16804;C19495 34-Dihydroxyphenylethyleneglycol;16-Dihydroxy-5-methylcyclohexa-24-dienecarboxylate;12-Dihydroxy-3-methylcyclohexa-35-dienecarboxylate;cis-12-Dihydroxy-4-methylcyclohexa-35-diene-1-carboxylate;4-Methylcyclohexa-35-diene-12-cis-diol-1-carboxylic acid;12-Dihydroxy-6-methylcyclohexa-35-dienecarboxylate;2-Hydroxy-6-oxo-octa-24-dienoate;Penicillic acid;Penicillic acid;3-Methoxy-5-methyl-4-oxo-25-hexadienoic acid M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na Multiple InChIKey=MTVWFVDWRVYDOR-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA 193.0456 31.8 4;4;4;4;4;4;4 193.0627_113.9 0 884464.6838 553947.836 474708.9116 4243509.459 4238954.881 908163.3087 2020638.278 2534698.084 4505876.031 3787839.882 3025907.303 2991279.018 2913525.751 1462412.175 4600433.014 2878446.765 1223041.63 2251940.983 1473480.64 2582714.426 5113534.732 1297268.915 1394343.745 5554701.385 4430385.951 1704957.265 2454992.144 3034510.179 2975227.671 2542275.406 2109927.026 3742095.021 1988188.571 2810598.709 3163709.271 2457810.275 2519566.389 1215772.61 1841712.941 1775639.49 3957268.404 4987311.655 3617376.404 5077213.689 4602931.229 433729.8781 573101.5608 636991.7352 441929.3291 534655.7715 620803.6757 1463798.457 1206395.894 2725439.024 1426551.923 1956736.971 2143121.897 2508301.035 2476784.832 897199.0552 1494930.007 2911180.398 2641798.756 3595350.826 1724002.693 2348542.174 2771537.489 2923639.676 1779723.626 2028147.889 3011987.001 968254.9104 1185874.331 2291103.868 4252647.383 2588408.544 1541812.571 2627971.004 3710956.057 2353363.887 2808144.785 4677937.049 5838649.576 2885501.168 5432191.838 3596513.412 2863349.766 2320115.517 5645279.884 2335218.045 3447057.558 4727586.765 4643371.984 502332.662 402733.6446 621710.4439 486833.3512 535547.5585 651395.9661 1019936.821 844110.3461 3771541.733 1392010.908 3130407.678 1977885.912 2647841.77 2432325.409 2456728.738 3895763.286 3467866.166 1909128.719 5180381.011 3200646.868 1899303.569 2394445.892 1947305.069 2482547.896 2767215.989 2463319.035 819471.5609 765110.2729 2525561.067 2314718.579 4274215.249 4552770.76 2305512.757 3227280.768 6462164.914 6187432.046 5393335.646 3087298.036 3909645.455 2049819.52 4514981.839 2233820.943 2045750.753 2340067.752 2893278.521 2685605.646 2760302.887 2650860.493 531390.6689 487763.7351 519905.7308 596474.961 620622.1002 601611.1414 722013.7731 896566.5768 3233970.178 1156273.061 1266765.274 1077822.374 2751159.915 3991143.665 2451500.833 3355929.354 2261956.62 3299722.72 4281161.86 4878697.907 4350254.669 3093273.745 2598612.437 3632521.99 2396483.668 634739.136 857205.0234 4402156.499 4502629.518 3274223.431 1157060.478 3604045.34 4675591.765 5923379.096 3770003.617 2358330.193 4904387.473 2992785.324 3608230.138 2691538.573 2291330.104 1979538.894 3048160.581 2962879.836 2682946.934 572362.476 803514.0176 623529.03 698269.3269 C19181 Methyl methanesulfonate;MMS M+2ACN+H Unique NA 193.0627 113.9 2 193.0668_99.3 999775.962 1541192.626 1505147.645 1521268.882 1687146.386 1773085.987 962111.6789 897165.6396 1399935.344 421242.9315 587688.4134 683812.5951 1750254.02 1355140.616 1685323.966 0 1514744.344 1314231.46 1528664.822 1860093.368 387215.9651 349950.5518 1930685.806 1808498.105 1597298.645 3809093.462 2331581.49 1672972.323 1134317.813 1768643.721 1495379.488 1672617.494 1403744.119 1510295.025 1938005.89 2945446.081 2818412.7 1059024.353 1375348.035 1905197.945 1395570.187 2488573.835 600418.0816 1360733.257 1670561.864 1733291.316 1119116.249 1020854.47 1065084.04 348712.6384 874697.4432 946200.986 657723.1308 1305602.352 1631156.067 890067.6015 1608566.625 1111649.808 1012123.276 1844868.425 218823.6266 195977.4996 1451055.696 1632522.475 2036991.531 1124170.977 1649639.092 1429345.292 1420099.077 1828345.671 1139763.799 1709876.68 1197406.042 1086799.431 1441627.478 1767483.241 1560384.963 898955.8945 1477968.409 2541756.068 1586050.76 1413838.493 1737365.277 3855371.034 1706612.79 3492268.472 1973013.745 1935221.212 1677134.88 1782053.469 1135001.008 2164637.862 3134272.238 2148175.131 639680.1782 676803.3368 182466.0993 323444.5716 573948.6775 505662.4183 688778.1565 861671.4823 2115711.368 878462.9344 2385851.714 1138164.263 0 1169738.181 1620736.353 1871065.53 1676100.571 1194613.209 3020108.232 2013121.226 1042817.926 230787.0901 1431063.766 1570756.791 1731624.691 0 715915.6335 635886.4716 1082367.117 1524308.123 2692088.324 2919244.98 1523359.482 1438478.53 4491721.97 4090163.123 2840205.285 1292374.384 2423444.794 1367390.861 2336966.378 1411747.614 1238316.177 1373948.276 1623645.499 0 2050063.498 2219629.635 530902.6137 537392.8363 358592.7615 258102.5024 409778.1662 466705.8717 630998.2697 493642.4323 1952447.45 286584.2939 1373888.402 0 1349414.446 2334794.303 1231209.27 2312197.211 1445923.368 2229640.292 2485358.386 2792021.681 2004473.345 1505283.572 1232791.627 2744050.262 816168.6002 833414.7877 510104.3051 2719204.272 2740468.434 2034645.438 663726.7166 1925289.385 3053115.793 3896746.372 1843258.618 1194615.718 3342896.2 1598810.602 2543528.079 1671982.887 1292929.282 1133439.485 2102621.404 2207585.732 2088870.783 601591.773 460935.824 268852.9795 420209.177 - - - - - 193.0668 99.3 4 193.0772_95.4 1103391.887 301859.2538 127782.0543 216412.3297 4837287.927 5366868.291 3688532.838 4514956.627 5534849.001 4937727.474 5193197.864 3164199.102 2300704.251 5240260.253 4364695.544 4799099.697 3821235.913 4064536.931 4304295.766 4697516.105 5973117.121 6144333.118 5027289.874 4830661.544 5567725.593 5361564.28 4858462.571 4796190.553 5331295.748 4509767.383 4422910.378 5284386.987 3641595.385 5236862.984 4965106.474 4885474.75 3955091.024 4644872.227 4391310.395 5083252.572 4539376.001 5290942.185 6713395.755 6145362.758 5508584.264 5790854.732 226515.7021 510148.1279 412286.1337 0 1948185.209 1999935.226 5972165.38 5995359.945 4389444.532 3551018.128 3764083.714 3299825.63 3874507.83 3492056.729 2942701.89 3859951.697 6168877.682 3688109.41 3955604.066 2419645.784 2481958.083 4437234.04 4176975.773 3114621.975 3649789.113 4893453.297 5186539.83 5094104.436 4088198.584 6907384.459 4402529.715 2962291.042 3689699.282 3811884.892 3032172.042 4044811.926 5320988.18 4469293.766 5205668.303 5506216.841 4016265.922 4387812.427 5132794.833 7564935.594 4769273.262 5848697.202 8845302.974 8257450.013 3089010.093 2883204.791 845281.6264 324364.7622 1415393.21 1350191.761 3423887.087 3411696.114 4564359.479 2899722.289 3150685.389 4104265.385 3323557.783 5060079.889 5944728.544 5309006.845 4356915.669 3486970.349 6578110.719 5404909.432 3331848.213 4134547.553 3671089.301 5330115.062 5124432.823 4577934.621 3299579.857 3320958.637 4383118.986 3798760.325 4071004.117 5962309.974 4107651.422 6064113.513 6752183.869 4222581.598 7315852.189 4009046.86 5504339.537 3835785.396 7647570.411 4791986.782 5174505.404 5333932.832 7437087.336 6743612.667 5761703.873 5847979.629 1004333.935 1389913.701 726413.0804 1505628.466 1485772.556 1648888.802 3036325.963 3032309.174 5653489.444 2505872.569 3207580.551 3051309.416 5319176.498 5190903.597 4652711.456 4125944.161 3337823.996 3817537.504 6860648.713 7699325.725 5343678.703 4647155.354 4161890.666 4701433.456 4821908.314 2889750.996 2963797.355 6643100.386 6037706.294 4754088.108 3016990.11 4838849.187 6268238.467 7995120.943 6192833.726 3985736.903 8966318.612 5422456.666 4955733.801 5093910.048 5201502.541 5984629.081 6703087.162 4777497.936 5014105.33 1604876.142 1599910.641 1602454.209 3494369.338 C01748;C02419;C08504;C12143 Pyocyanine;Pyocyanin;5-Methylphenazin-5-ium-1-olate;5-Methylphenazin-1(5H)-one;Hypotaurocyamine;Macrozamin;2-Aminoacridone;AMAC M+H-H2O;M+ACN+H;M+2H;M+H-H2O Multiple NA;NA;NA;NA 193.0772 95.4 4;4;4;4 193.0824_76.4 671937.6853 4295306.507 3879175.399 3904780.716 0 0 760414.9787 550191.3616 613379.9125 987945.128 0 0 0 1046317.488 755650.8411 0 383098.9297 337318.1324 41912.89321 0 408052.9686 0 504693.9019 363083.0416 0 0 1850652.886 915416.3237 760037.8361 0 832492.4754 410498.3523 456208.4182 648252.2794 38615.43643 0 0 703663.3975 598087.5086 1255009.05 447675.1895 0 606856.2797 425135.2203 0 0 3174638.165 3112089.63 3280117.227 3036415.57 2850479.079 3402229.08 0 517807.4853 1102308.495 1305503.25 780688.8628 790598.2365 357555.5407 0 721694.4777 0 613963.2543 0 357816.602 598496.8078 1030170.918 850181.0368 3177008.472 2451049.195 1074306.995 0 194686.1341 0 0 710761.6779 826892.6117 0 1233102.694 0 912030.9345 0 0 0 0 0 247083.0361 0 960505.6158 0 242949.3365 649119.9719 0 1095469.4 2327983.289 1995885.317 2018966.098 1627396.499 1957282.266 1844978.314 380169.7138 471887.2585 540301.7765 0 0 326071.2321 0 0 0 2539963.395 0 0 0 0 455486.3012 0 765966.7999 0 0 0 0 0 0 782599.9776 0 0 446044.3613 449399.2176 0 0 841000.5468 0 0 0 1320421.662 0 534984.7531 674327.7166 767832.7885 0 0 0 1468580.984 1530265.963 1329569.794 1039641.71 1204127.881 1203238.468 0 0 0 0 1939067.999 0 0 0 0 0 0 2217187.768 0 0 0 0 0 1917238.084 0 0 0 0 0 0 0 0 3011771.68 0 0 678598.5367 0 0 2301524.845 299419.5612 0 2166093.013 0 0 0 1110588.904 1099458.81 1065731.536 0 C01042;C01045;C05520;C11272;C15996 N-Acetyl-L-aspartate;N-Acetyl-L-aspartic acid;N-Formyl-L-glutamate;2-Amino-3-oxoadipate;2-Amino-3-oxohexanedioic acid;Fluorobenzene;7-Cyano-7-carbaguanine;7-Cyano-7-deazaguanine M+NH4;M+NH4;M+NH4;2M+H;M+NH4 Multiple InChIKey=OTCCIMWXFLJLIA-BYPYZUCNSA-N;InChIKey=ADZLWSMFHHHOBV-BYPYZUCNSA-N;NA;NA;NA 193.0824 76.4 4;4;4;4;4 193.0954_19 13060793.74 9762094.051 13153097.3 12468288.66 431347113.4 407665191.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393289513.3 406543858.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 367293667.2 392328051.3 13485068.63 12266377.04 9641122.204 12314430.25 18118613.83 17568903.32 412677040.6 416905893.7 3313465.558 3434041.696 3403306.651 2831439 2851160.308 2809937.467 2786285.687 2840375.228 2776919.979 0 2646865.387 2622290.603 2652024.053 2670458.66 4457304.593 2684202.664 0 2891462.834 402012129.9 390364378.6 3346991.592 2967732.917 2855076.549 2809319.813 2761911.253 3773459.584 2723991.584 3244669.319 2738305.33 2613340.776 2997915.14 0 2702772.313 2669734.742 2632813.188 3846711.602 2647613.182 2624405.904 409673325.5 415507694.2 14378047.97 14770693.91 11601924.85 9989171.553 14442746.47 14594160.61 388473452.6 387808817.1 2666063.792 1916112.054 1791346.24 1698795.273 1636288.081 1619609.955 1639646.924 8629174.397 1613479.007 1582273.085 1621482.603 1614326.169 2209613.523 1539523.786 1531021.828 1448878.936 1471486.155 1536199.457 409221209 398730738 1967979.683 1752738.974 1661959.379 1702623.542 1621230.372 1609532.204 0 1573262.829 1588602.751 1630832.771 0 1572317.005 1494619.451 1534121.816 3540315.928 2197393.461 1524635.336 0 443517809 412901872.3 15055369.99 13132343.9 9916283.478 10688786.02 17963699.11 17322862.64 395843110.5 395589297.2 1554455.72 1484272.404 942406.8094 758303.3723 737433.5333 731334.583 732277.159 745847.9331 705423.1424 3367670.305 653355.1194 664958.7611 662940.041 582115.0537 0 612217.2982 655195.082 414490221.5 384157430.3 1881899.084 872469.4341 825433.8149 895808.2863 755527.6321 716474.5154 702493.8387 691767.5884 633533.4312 668640.286 660869.3332 1655698.054 607984.7043 626805.4305 654787.9788 673251.3899 413318803.2 429805293.4 16625861.12 15659704.79 10571911.4 24934664.45 C09907;C16151 Acanthicifoline;26-Dihydroxy-N-methylmyosmine M+H;M+H Multiple NA;NA 193.0954 19 3;3 193.1224_115 1206896.847 1197828.383 1265124.114 1233445.278 155834.0484 347875.584 1147179.277 627891.2887 560330.1433 395128.5904 595304.9156 570284.3926 952071.4709 344987.7186 965962.0936 971739.5108 861360.8614 884972.357 178538.3435 854693.4434 218656.5044 473230.1244 278166.8353 606732.9442 524205.3509 353880.3072 722024.9782 885251.2621 611604.6785 923908.4592 975111.6662 867652.5837 493647.1949 309729.6568 676438.6577 827466.2984 628949.2396 592681.4536 688918.2296 740010.8188 1015226.117 1239359.956 373188.5022 925684.0766 715435.2962 474828.5173 706507.465 1264078.978 813032.0298 772839.8577 521605.2468 647212.4658 815594.8603 713018.2944 783403.8454 928403.706 879760.2598 832142.4256 749487.1248 700023.2348 1018775.626 549066.8467 653206.1299 2687712.149 1096110.535 957186.1768 613750.5539 584602.4481 777255.904 653123.6041 701002.3115 746455.907 632593.4822 658815.1322 608530.1106 526269.7874 718434.2781 537254.6566 694647.3678 561533.2829 640471.0264 654124.9169 550121.3428 332121.4686 595220.3068 586245.3988 508265.4128 508443.7602 584337.4486 558593.0727 536319.8229 655584.0186 496700.1123 732101.2351 812200.9875 747370.3385 690470.4171 696273.6421 1316869.706 683884.6262 829871.5285 703752.4323 884480.4678 785629.2347 1092136.448 541613.5861 653632.1616 613716.4215 513816.3797 1286393.824 446596.751 737307.3368 792593.208 684805.3116 1086449.639 805829.1152 815136.4931 1106434.528 536603.7089 593254.4841 332305.0788 696183.5782 1211543.75 737216.6918 720133.8939 337853.0151 332043.603 641449.7115 1155040.563 1072614.661 657339.308 0 1035503.685 241311.4853 763729.7613 202398.0693 502066.2364 731224.8276 371214.4275 409284.1481 582325.3749 509587.4438 1509920.807 1048288.692 1293337.461 960425.6567 971282.6678 1242669.319 495061.2858 583911.4477 768808.5191 376952.7191 624342.4566 402159.7712 868043.8389 864518.7669 611413.2422 730379.0453 499899.6458 502721.9858 960847.9104 669686.0051 94003.69166 21556.02211 1389121.115 927124.2388 691273.6145 642226.3482 413472.3948 449562.7939 539595.0027 1175004.265 373861.752 875618.508 757871.1832 1170034.225 616428.0532 732402.966 264847.0019 793111.8078 418320.8502 554651.726 867168.6062 456281.1045 933198.1955 585024.1432 510515.6826 619575.2038 999427.0604 497942.4429 805470.4091 C09909;C17853;C17875 Thymyl acetate;Senkyunolide;Sedanonic acid lactone M+H;M+H;M+H Multiple NA;NA;NA 193.1224 115 3;3;3 193.1224_12.2 754133.417 2747322.771 303472.9687 171468.8336 648893.4662 375694.8379 540646.4043 499386.6021 202633.685 328740.3049 404479.041 311387.8197 388192.124 457440.8656 434105.2352 470408.3342 418298.7852 408267.1068 398863.9035 360711.3751 341301.3104 243043.8944 376552.0323 396780.389 418062.3525 422737.4603 400169.5934 413519.3788 427133.6557 360124.2618 331686.8267 356244.3057 444212.0355 354870.4248 410504.8895 355940.0174 310303.6946 382765.0148 364219.0754 352475.2439 371963.5606 407248.2662 356332.6187 302709.006 308865.647 295472.7113 286436.3979 351856.1591 2888288.321 3055054.357 0 64453.85118 474945.4463 498097.643 546659.7579 533576.8827 430991.6423 447518.8644 445024.0846 450652.1693 370564.6042 396936.0867 439106.2864 737440.0981 999328.6622 689318.7743 580401.6053 496185.6228 505424.0176 654606.0312 429967.4251 372322.2142 552786.843 397446.1958 367683.9099 409178.7039 452227.1532 450339.3498 0 433442.2097 367737.2314 411926.9831 385238.0154 370439.2986 280700.097 342469.504 368827.6562 292823.1852 281119.1152 312233.1011 303934.9422 323627.0177 390558.3906 472763.2637 261161.7652 369492.8419 2367968.127 2466689.935 343521.317 323198.8448 562506.8455 557696.507 441367.8505 405008.823 492703.1098 359010.4898 394899.4658 508806.1655 449382.1209 465307.5534 487807.209 395461.7947 452299.0397 425555.057 424729.326 486139.7175 421292.9677 437035.1451 399416.726 488497.34 371660.7246 411616.8377 402885.5764 413666.4357 422246.934 433181.1558 417798.9901 304689.4285 386406.0462 445189.7811 442627.6753 409099.3544 396980.6894 331741.869 388344.738 415921.3834 349111.2478 438019.0041 360536.7493 382727.0806 305172.9101 563568.2521 245406.6159 222914.3251 2275402.573 1546968.252 360824.3382 302255.3845 511982.9837 302276.6876 379588.0891 434810.2703 435133.296 392860.8376 448790.3712 466893.7237 481566.83 336058.3085 315842.0288 455982.1497 399307.4397 385178.6513 413937.5049 401528.1872 394065.554 350897.0579 341051.0775 398884.8542 435167.2072 393133.4313 402563.7824 427058.0878 287520.1077 372635.8627 456981.2252 372397.6149 342854.4566 387538.5215 344265.6834 384095.2326 376390.0041 394175.1132 393235.1649 445304.4759 417906.4171 507693.2196 697947.9764 212905.0797 283899.4372 3009104.383 836704.2604 C09909;C17853;C17875 Thymyl acetate;Senkyunolide;Sedanonic acid lactone M+H;M+H;M+H Multiple NA;NA;NA 193.1224 12.2 3;3;3 193.1313_80.6 7461764.001 4821528.182 4876579.375 5927425.565 7529655.763 7325551.048 6619203.437 6356237.008 5941224.566 5827511.687 7018323.486 6249247.833 6021266.932 10242658.33 6623679.836 8645833.297 7076830.965 5234080.661 4507899.135 4917490.551 5151142.146 5997725.889 5302469.996 4899002.787 5444938.453 5390713.514 5131477.418 8622734.313 7827454.101 5303189.921 5909557.565 5195187.976 3813976.763 3852089.014 3550666.673 3149892.353 4425865.299 5699617.963 4666647.704 5580830.951 5376837.558 7956308.9 5970338.785 6865764.626 5491775.278 4576253.517 3088139.485 2508616.431 3382640.443 4704568.758 4516808.528 4825803.796 5823384.6 5959371.564 9043813.824 7847205.89 7692769.601 5597224.09 2899569.19 5509221.974 5605675.765 4176204.325 6384959.284 6945132.024 4845891.113 5242448.744 2654674.965 5917954.018 6126012.606 6102332.911 6245584.649 6590213.983 4705367.916 4406374.631 6245525.97 6907300.522 8450647.209 5075675.008 1097274.158 7720979.861 4215132.044 6928222.004 5175326.768 4862632.099 5430747.08 3732868.752 5180664.826 5584320.198 4559253.944 5776506.638 5293278.155 5406769.659 6013633.657 8576552.174 5093888.953 4274673.85 4160932.63 4551660.849 3375942.12 4301893.99 3694932.635 4375359.787 4277854.962 4244721.355 5317254.585 7061033.004 6500155.534 6873904.997 7611662.842 7134116.538 8472351.547 6270859.571 7435048.102 4995661.343 3692012.051 5334045.942 5553431.623 3836450.233 5537265.186 4103176.602 4938342.835 3994211.905 4115158.69 6255800.581 6269377.868 5779068.588 5112851.649 6856227.961 7090834.52 7222238.173 6188824.894 5632970.801 4843357.88 5859352.794 4828102.537 6262268.758 3622231.712 6220227.526 4158105.794 4526962.783 6778700.015 5397462.548 5868474.179 5622745.101 5196003.87 4939189.437 4923347.692 4967100.958 4505761.952 3926608.35 6039739.554 6100209.616 2343753.829 5740112.02 6783034.716 6415970.077 5099259.366 6116874.772 5454235.383 3553610.029 5700569.851 6393094.382 5503935.524 4570908.435 3635345.716 6400235.757 6227271.323 2210249.77 6922834.312 6065861.02 7695832.181 6400058.975 5757159.198 5500524.279 5953888.135 5536321.241 5940759.931 6353799.858 3428428.277 5820351.659 6453955.512 6446260.799 9130290.015 8008268.657 5359274.998 5948399.234 4208511.358 4468640.823 3627118.397 3308391.284 6415298.759 C07753 Ibutilide M+2H Unique InChIKey=ALOBUEHUHMBRLE-UHFFFAOYSA-N 193.1313 80.6 4 193.1435_20.1 5202234.134 5057643.403 2855523.853 2717766.365 8594910.417 8418484.263 5774188.711 5571373.47 4720441.847 4925555.894 4650088.632 5179301.786 2897299.532 4503378.755 3262632.138 4278779.237 4389909.335 4930984.637 4642853.417 4901798.812 4760737.59 4306452.339 5550704.476 3561202.079 7902329.041 8573315.13 5052968.222 2875465.941 6405741.376 0 11374195.24 16381698.15 3932004.211 13186581.1 0 1091749.852 4536653.864 5046403.137 4554754.028 4665002.348 4395778.967 7506473.016 3626258.498 5702966.779 7483918.916 8098903.332 2671589.262 2535233.875 3231371.416 3025116.178 2296337.458 2314177.024 6348707.761 6304025.744 3649746.186 5284469.493 3857241.022 2908954.56 2538315.759 2492545.509 3114798.72 3911056.108 2271615.86 2608079.591 2871803.596 5605935.577 22011677.93 5553983.505 3039806.061 6365387.051 2139628.729 4282865.297 6544209.915 6233592.668 5909624.027 5442446.563 4276433.852 5801645.645 4288975.707 4376781.963 7330397.671 3275759.899 3747001.49 5888028.73 4266558.863 2401066.94 6834932.465 5782161.722 3846140.665 6413254.773 2718044.22 2262278.036 5010456.566 6688134.115 3585954.365 2758147.064 3575340.616 2427458.613 2105332.733 1786765.579 4562004.262 4369692.077 2945770.21 7104461.855 6865906.648 4740685.8 3912376.687 2009289.822 2781891.337 7753416.526 3317728.142 4875972.411 4293287.095 2928467.655 4047661.442 13310232.68 2391567.686 4979779.701 1872685.234 11339451.48 4064744.438 4886527.984 1830399.239 13429585.43 6136769.33 2071715.333 2059922.803 3362645.763 3212281.883 3133010.254 2954941.628 5633505.315 7832493.334 3186112.201 6737454.226 3091831.335 3077960.099 2015865.486 3398977.665 13184294.99 4992518.504 4636197.565 3567411.014 3236643.752 4100160.992 2410032.762 2259885.595 2204437.888 2921292.68 2507264.532 8075546.671 2442623.737 3204052.673 2173963.452 3111213.67 2408649.922 2702665.426 2704401.225 6793888.921 10737455.52 2876169.41 5278767.129 2747714.77 7201153.858 2981314.343 7899055.712 8690591.631 3287258.418 2823455.495 11604671.29 5218844.516 14369958.59 5915872.795 8015620.918 9976483.183 10959405.07 9197772.121 5272802.36 8031195.511 4432959.062 2129938.434 2139219.701 3004342.36 2718476.049 3461611.579 2361044.11 3211818.71 2195043.075 2145054.738 2171270.73 2969385.047 C13650 Debrisoquin;Debrisoquine M+NH4 Unique InChIKey=JWPGJSVJDAJRLW-UHFFFAOYSA-N 193.1435 20.1 4 193.1588_110.7 748244.1993 464198.4698 544984.0511 358054.8513 648005.0111 630176.6674 663549.9553 450126.1446 797995.1403 567132.5707 729234.8556 0 724050.0749 323529.3267 548539.2967 551973.7939 239928.0843 341382.7314 665039.9461 469050.053 506936.3157 876273.7664 219131.72 509699.8614 575466.6372 502151.0873 539169.6126 348049.2441 863765.1911 775271.3566 535034.2616 526780.3618 854323.4566 399528.5403 482835.3158 547363.9924 322675.8285 629662.0624 358799.562 288637.2848 904515.2435 614629.4449 660608.1348 808200.0964 582580.973 897876.3548 700635.9744 1105290.365 878460.9089 481070.5038 934054.3787 740874.1154 493791.4132 572633.4967 913383.2157 708723.0898 804021.0939 755118.095 731424.5334 578989.8145 916658.8597 592260.3818 954950.7287 1527338.772 677323.527 453516.0277 707318.3687 352909.2211 162900.2821 632749.4432 504902.559 730950.4176 670891.6671 330223.6054 519444.0301 485238.6224 669931.9243 526244.9665 532614.2344 397382.2226 543703.7968 274682.2652 449961.238 474172.442 596466.2713 356155.0081 586644.735 464895.1677 582483.8109 465457.0561 341517.8506 666386.4874 602466.8225 580359.2827 480208.9655 520840.4775 630212.6716 837637.3529 844599.0208 1064140.994 599188.8706 461618.5521 667788.2807 498748.0136 854773.4069 348046.1816 636818.8997 690371.5628 610709.1424 441134.3422 742395.3507 491704.4038 624269.4712 621047.837 522079.3873 534060.3171 399226.3497 612097.4851 469427.6609 535631.6493 402385.1476 577555.3508 877084.5399 525779.936 363942.7046 566021.0682 613793.6406 705960.4852 428171.8074 809366.3241 698146.2815 540947.2608 508841.3069 643825.9965 562718.7658 242179.3249 657464.4461 832307.7306 517989.5083 409699.6329 521888.331 487308.41 556852.0629 897913.5004 657219.894 770227.0434 510415.8143 650685.1981 649634.673 604236.3384 682822.5469 719741.8415 461435.4271 530328.1676 485598.1241 394005.7524 923379.5085 723983.5263 612081.414 580466.6992 395829.714 811736.2393 694793.9567 223849.1291 749359.1051 471916.557 604294.1683 615343.0828 612738.2629 566944.3964 472756.1731 495974.418 612076.1568 532388.3968 475378.9296 750487.5614 446834.7665 991363.3607 499241.9625 350059.6598 275663.1819 612411.6939 582731.3433 598287.589 385919.7703 500950.8827 589387.9679 671635.088 548163.2828 924941.2254 508409.3948 C12286;C12287;C14698 alpha-Ionone;beta-Ionone;trans-beta-Ionone;4-n-Heptylphenol;p-Heptylphenol;p-Hydroxyheptylbenzene M+H;M+H;M+H Multiple InChIKey=UZFLPKAIBPNNCA-BQYQJAHWSA-N;InChIKey=PSQYTAPXSHCGMF-BQYQJAHWSA-N;NA 193.1588 110.7 3;3;3 193.1588_13.4 870874.7472 468170.1351 285972.4528 298821.6927 1120289.291 987075.7933 364457.5879 214710.288 280364.7605 252581.4522 404725.7933 3343778.935 280787.6785 291670.5674 308867.4654 281148.4195 262954.9817 261903.4683 251606.9019 255880.8196 254580.2187 282505.1315 278709.2951 278725.2185 687196.1882 878790.575 296212.3395 297847.3319 324886.0314 300452.5147 190188.0551 268991.8478 322752.8639 269712.0027 227765.7738 273643.9463 171937.9376 1591796.66 276395.8518 246628.3736 268613.8565 1778555.45 606403.8656 251954.1838 951533.8061 837838.0423 189641.5411 191706.0863 188908.1166 482784.5623 341293.6028 358480.2415 590808.4239 631666.2359 2621211.429 452658.3237 404513.3734 345356.0253 405145.4454 405934.8312 417359.3652 347624.2906 435557.0591 1277029.762 528594.0747 397072.3883 462101.4841 407494.9679 286092.0678 399743.2556 352159.0878 374427.0049 274898.9541 523633.7069 360794.0108 386012.3196 424134.692 447606.9479 354833.422 343711.8146 301382.7071 325888.1201 1419317.258 283215.3492 345035.3305 331323.0295 305075.4639 332220.1081 299944.7811 310453.6016 234026.4075 291106.607 346011.716 392645.0672 346802.1853 294712.2562 428555.9459 872402.331 0 147874.5421 778069.1609 880860.6433 343548.3642 344841.5591 383713.3058 646113.6513 384532.1347 509402.8042 265847.1989 599703.1328 635172.58 427753.4535 410398.9526 217822.3761 358218.6828 512951.0626 299765.104 259416.2543 371598.7257 616285.5117 336333.6209 761504.2971 380405.8795 308643.7776 264505.8376 407171.8036 539369.6047 357716.5846 276754.6998 317922.3783 200095.6803 728396.4633 399884.0809 523201.7488 409847.2283 444027.8593 999256.5806 683966.6056 427968.0129 304878.0407 412694.8845 915553.5896 500223.4555 516664.2544 765386.8011 467751.7737 496335.6217 450402.6379 724158.7155 822756.2169 480804.7252 389294.3086 486742.7814 460182.0546 359525.8769 462314.6574 408541.2427 463941.7439 407673.1347 431268.3537 429208.2692 502437.0202 382286.0787 395273.2004 386271.0678 308405.3666 424360.8045 434219.0762 636834.6498 370731.0185 438080.1504 295755.4904 330732.5705 371931.4436 222717.5401 264255.771 264065.6743 313999.1366 364338.1384 259220.3219 296056.1248 307131.0149 294688.1329 1368521.595 302476.4632 237151.5086 365366.7725 268369.6034 212480.4833 572077.1688 2408943.811 C12286;C12287;C14698 alpha-Ionone;beta-Ionone;trans-beta-Ionone;4-n-Heptylphenol;p-Heptylphenol;p-Hydroxyheptylbenzene M+H;M+H;M+H Multiple InChIKey=UZFLPKAIBPNNCA-BQYQJAHWSA-N;InChIKey=PSQYTAPXSHCGMF-BQYQJAHWSA-N;NA 193.1588 13.4 3;3;3 193.1628_32.1 1289648.082 977477.563 0 0 5710275.997 5404397.402 26735124.89 5331758.206 3936100.032 3558604.511 13006001.04 132470817.9 3152300.988 3048869.215 5122817.021 3769869.189 22095475.57 4271421.051 13970176.25 8718797.557 2809568.154 3241330.559 3362795.486 6265656.044 5492720.834 5595143.05 3408053.348 7996346.689 34759279 11390142.81 18316698.48 18095266.27 29171130.08 15442930.88 2468968.846 4899898.42 3957568.176 4777532.59 5291357.445 9954895.067 3596057.192 1951759.132 15174179.24 9908304.321 5113384.892 5095304.246 1777404.099 0 562027.5801 1371433.628 1437421.706 1910712.413 6365790.409 6252449.065 104281905.2 5580563.429 1621641.547 2905718.728 0 2842963.726 3919772.245 2855221.497 12409163.26 3502541.7 4166824.087 13624109.26 11805289.87 26084628.3 3723171.492 2697571.071 10447862.45 3975923.825 5895424.207 6021104.935 14811428.34 44210469.24 2329704.408 6544988.904 2839387.761 46412807.35 4387222.594 2182594.425 76740275.3 17782050.57 4652264.421 3433006.641 2787550.121 18166092.71 4642845.792 5004425.103 3559975.437 2578163.853 6131348.744 6011144.72 1884029.662 2890447.918 957582.3699 4322443.928 0 0 13234183.84 13151289.08 3541118.736 3307837.001 38188856.83 13985118.92 72943929.8 436154.3176 0 2311885.435 1478759.24 11443234.11 4108025.433 27566953.24 1725512.796 0 1411862.261 14175628.97 2869029.996 6113247.841 13017065.9 12163600.37 2961501.45 7398650.617 842541.016 2320407.019 20025545.55 10697992.55 46924369.84 6375663.434 2624561.625 93245124.57 0 6714537.739 722420.7756 0 1556244.639 5195847.245 7455826.589 5308415.759 13672391.88 13823079.46 0 0 3693146.313 7809633.592 2590174.625 2097588.346 10898145.83 10690823.42 8109049.863 5936188.262 6290954.1 14607305.4 8484769.891 9923656.355 4292634.266 0 6605455.755 3707719.608 4845235.233 3692319.676 3553858.538 7273883.521 8062455.72 7099820.305 4660316.349 10825348.98 10469687.27 8961734.475 4115662.395 3762080.525 7037471.317 7014517.095 4634308.956 4582823.058 3845386.021 4976339.718 4649729.302 4293502.061 4359791.732 3980838.526 4442255.182 113996251 74261121.42 10606965.84 10982685.4 2796495.861 3033410.045 7876962.018 4086773.488 - - - - - 193.1628 32.1 4 193.4898_290.7 0 0 343565.8346 0 0 656586.0893 566653.6011 693047.4063 810096.4297 693325.8402 123494.2052 506698.4249 597717.0537 462380.802 687345.9966 595519.6612 434786.321 679030.5094 829153.5594 744451.9856 564619.0193 525347.976 464907.9551 720125.5843 728119.8653 665000.3668 640564.9651 579963.5133 398420.4828 749033.037 775775.6594 716173.1477 709197.3994 745355.447 962882.1244 471951.5873 545211.9845 560898.381 723150.5518 639393.8319 672867.4347 563913.1383 386822.0145 735162.6696 767924.8725 591337.9099 447741.6371 1016248.159 218279.6939 916538.8415 562942.1978 561122.484 789010.0511 588847.2271 388280.5063 544989.7438 540364.2048 422661.3329 607470.0491 503482.9057 605471.347 484269.3219 1042817.396 927069.987 868376.2551 637241.7608 593074.5675 828160.2106 678162.362 768486.4007 682766.114 486527.7916 474649.7092 546950.5701 691326.7129 550165.99 670373.0215 429819.1868 469636.3624 599404.1818 386064.2698 245180.7441 638546.632 630686.2324 769445.0269 812025.1241 168468.1917 518700.5937 427979.0268 773186.3505 514214.1561 444515.6637 581335.0837 619126.0721 722334.2479 530529.9068 495826.1304 517576.0251 744963.9329 364172.3175 301779.6799 491252.2928 613251.9577 584429.8584 674791.7912 1010599.413 457156.7648 833935.9006 572256.9122 447734.3348 737519.9516 242359.2795 847967.8135 1155421.12 407158.1857 596492.0455 451075.9716 285536.6432 547438.7726 747330.0382 601606.8412 344223.5186 744373.218 490493.2079 577947.0059 884261.8882 589812.829 678826.9906 401300.1278 572254.8837 695332.1164 791080.2655 533228.7526 665464.0947 529249.947 563120.3055 552812.0061 836743.8249 690064.3677 572548.6183 730592.0343 499072.7737 565213.3674 416436.3855 0 320147.2112 618766.1551 372174.8808 299519.8656 479550.7652 642044.7244 641422.92 575101.1962 693977.3591 621354.7905 579659.6766 830445.9587 747214.2405 670380.7069 705554.2328 495206.6899 623649.4561 914082.2841 510785.6647 0 621953.0135 872098.5196 425560.3427 604661.9933 797036.2509 616681.7718 949895.8767 634500.8027 392944.2467 605543.5477 749486.9205 642375.9278 697259.6068 621759.3977 389088.9531 568493.0839 266192.604 722528.2338 803097.9129 594150.0061 499492.8317 404077.8609 490285.4459 529665.6815 0 333058.1186 - - - - - 193.4898 290.7 4 193.5599_94.1 0 0 0 0 1275458.968 1160610.388 0 20390.3838 620918.4418 552417.6528 797832.1547 522153.4085 1247362.511 63239.51162 158428.4609 272068.9202 0 56964.29086 177249.7075 0 422037.7766 64937.47443 141409.3864 566098.4995 994494.3998 880057.9469 600930.8761 282416.8378 0 439481.9306 774057.7316 165769.0297 890476.5148 131196.2931 114515.7513 2606567.614 1253896.489 71044.01753 129882.1971 366015.6012 0 141090.8711 302989.0349 250478.7695 1113060.953 641218.0465 0 0 0 0 0 0 318091.2155 260518.0479 494449.0767 1283372.834 265352.6718 477679.2932 443963.5452 316992.3756 0 0 499032.4984 316018.9671 347810.1329 278628.708 416870.3697 266426.052 417336.1121 356971.5449 285240.4177 549299.7556 266566.5894 243043.5403 415430.0306 400808.7048 387126.6715 302217.2733 239462.2117 439481.9622 464966.7646 272364.9472 365476.0972 517879.1131 0 1032354.454 389985.2847 315034.3563 244667.8681 518646.2982 591803.8465 321350.3943 520217.6698 577910.3282 0 0 0 0 0 0 157712.8163 135690.705 318681.0788 0 650309.0673 0 341217.9236 0 0 921616.161 0 0 1032651.452 288794.9753 239649.9657 0 929058.9931 271738.4716 257780.5709 0 90786.94597 129636.0112 483084.9361 362529.2277 457815.6521 231796.8133 0 936345.7633 775214.2654 469712.3873 0 488574.3636 369567.4784 606862.6305 719670.078 0 262595.3771 732383.9465 0 379389.6576 546957.7946 650317.3566 0 0 0 0 0 0 147681.4699 163683.2818 187774.3028 0 0 728204.6575 1521368.917 0 0 0 369461.2773 346075.3886 375137.7276 875595.7698 0 0 0 520877.4169 0 254732.7119 192993.8339 1481297.248 0 0 0 492375.233 0 539303.5105 611059.6882 265946.2791 0 1126015.095 461706.5045 358563.6497 859561.5056 259468.633 714328.0018 289967.6923 322181.0803 0 0 0 0 - - - - - 193.5599 94.1 4 193.8597_95.7 0 0 0 0 375379.0114 421129.3474 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 973423.0457 0 0 381988.1525 394780.6082 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192865.4071 192663.8446 410463.9611 411846.6938 0 0 0 0 0 0 266137.3311 0 0 0 0 0 3287196.326 0 0 0 0 0 0 0 0 0 0 0 0 0 204741.1521 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228875.0989 258059.9841 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 460293.3836 0 0 0 0 0 0 0 206602.1641 521728.9603 700753.0057 663235.0224 0 0 0 0 0 0 0 0 532703.0949 0 0 0 0 0 0 0 0 0 1154501.769 165252.8179 0 0 0 0 0 0 0 131574.0398 161216.4443 0 0 0 0 164690.8963 450379.4984 0 0 1405829.734 0 0 0 166402.8068 120242.8524 109846.2644 60784.1549 0 0 0 0 - - - - - 193.8597 95.7 4 193.9238_237.5 0 0 0 0 0 0 0 0 0 152998.1391 555162.727 0 0 0 685498.949 390365.349 0 887089.5695 0 576259.8214 877454.8105 0 0 0 0 0 488793.497 277638.9962 540350.9253 0 801865.1885 730528.2802 489534.2689 691762.0694 387615.2608 0 769004.7975 0 480710.4333 401416.4676 559632.6804 0 725965.1548 0 0 0 0 0 0 479951.4036 274764.5906 1718483.361 1173577.652 616905.47 880897.9086 679111.1271 317169.057 718883.2771 686779.5644 512077.652 795202.2723 812269.8864 365459.3894 487636.5173 895782.5675 828006.0931 384494.5176 428644.8973 688453.5139 519035.765 406398.2861 545575.7216 684930.1372 689608.8425 874043.1591 599348.6817 656956.1609 1148776.999 954468.7541 723718.2297 442526.5688 285249.8363 434176.0519 454287.4836 426130.3674 735474.3369 603321.2694 569567.9457 647752.8943 562089.7094 439039.8501 740394.3241 240077.2386 341108.2472 510673.2291 485418.2564 393294.9967 539675.8418 674967.179 637104.3648 948307.5038 891720.8398 724989.2073 516425.267 0 618836.8289 89979.67797 0 751081.2878 478228.4885 559989.8196 1455852.529 534302.0335 614722.7214 133797.4608 269925.4774 613088.4811 663431.9891 254720.0093 517911.7723 1060214.888 659076.9279 627963.9384 281992.7213 813018.6635 526579.6549 501720.0171 441907.5283 649519.0981 625576.4577 578392.3978 440111.1957 847256.5603 949333.3256 652082.1962 634225.8213 424396.7701 529464.2326 711800.4259 689052.9823 565959.3537 429202.527 731967.709 501116.1763 567906.1263 551995.5552 397441.7519 494492.7336 1064909.094 716509.385 478944.6081 1011647.954 1348357.737 606809.5729 345515.537 476362.2595 690274.9979 811845.7905 805825.015 458264.4479 476056.2004 712671.5489 0 0 0 611666.1947 940890.0305 848375.2964 1276737.485 482948.3774 619419.6922 644691.5456 750171.4517 493101.3542 719723.6105 441227.1573 453825.1794 387945.0481 489992.9791 292796.5524 454150.9973 511480.6273 555036.7908 382719.2601 437821.3928 496823.4605 622186.7247 806030.2641 670766.6529 529393.5535 466741.7611 - - - - - 193.9238 237.5 4 193.9738_15.7 915205.9371 264871.7216 235112.1664 291356.2137 249463.8221 234862.072 204400.8372 211972.5703 195885.1515 184379.134 203349.249 197784.6025 191590.1576 204129.1412 194828.3491 214646.3269 205984.4579 206592.2822 190501.1391 199959.1014 187426.8218 199601.1853 218954.9149 184714.7037 228900.403 240563.5907 205251.6795 187384.1772 197012.3453 179731.4382 196696.515 200750.7256 219239.6463 179633.1136 209036.8012 187589.7649 182281.5442 222619.7379 189797.5973 187329.987 179883.9529 174551.1512 187286.7838 189646.0137 210404.5921 237172.1396 219375.7736 254925.4886 241325.0471 517463.7102 270794.0965 403331.5282 291390.0083 234602.0635 199905.7731 210597.2984 248641.7558 181970.5459 195795.1582 212945.9237 164862.3204 213380.5458 228224.9286 708484.4402 260140.6489 258668.7049 216747.7516 241618.1911 136696.071 163862.1839 210782.9276 142106.6849 232763.3234 380390.2636 190035.8947 138024.0334 164809.9635 222348.7544 235629.866 186806.4234 225058.5236 202150.5769 137293.4161 193079.1419 120551.6892 216003.1526 189975.2083 181902.1249 207418.9941 167473.0279 225789.1409 203203.0704 253622.2098 244664.4131 360652.8867 368012.0117 371379.515 654318.5159 478901.2749 359202.5328 441287.3255 375470.1556 271248.9083 209603.6457 170868.8733 270897.2933 205130.0092 201345.1196 135301.0494 131350.41 170324.5541 108213.0195 212493.808 179611.7752 112428.3759 202826.4083 224740.7902 121356.3382 187205.6926 155437.2413 419086.9044 406038.9321 294007.327 251413.6409 304965.7249 262130.2532 130620.6279 133415.8461 161759.069 246070.22 200275.7918 153440.1971 167206.2846 143145.2009 225145.5095 239052.4039 190804.7171 132094.675 174505.7145 235319.0094 171526.6427 172424.1862 276445.0853 386227.803 349154.5521 416266.5884 287739.5514 220048.1678 291326.2044 366090.3403 289727.8361 268758.0694 260369.4393 232288.9413 200225.3632 102489.431 211182.8123 180542.8996 150044.0513 129761.1597 244209.2454 358791.8849 233400.8182 193467.293 135099.905 119215.3293 142379.5518 242643.7922 333651.3139 351967.9846 176904.523 143484.9181 271682.0814 255151.8647 245109.164 197467.0115 140984.0993 114404.6713 410598.6928 183205.7616 230417.4868 223213.7978 112719.8559 137717.1923 180682.5172 244047.9256 357150.4739 290522.4989 465032.9157 313426.2949 285118.647 C18586 Calcium formate;Formic acid calcium salt M+ACN+Na Multiple NA 193.9738 15.7 4 193.9738_162 2260119.237 2457982.331 361399.6411 1295521.516 986816.5021 1175899.151 1088849.136 1249786.445 2098884.184 0 779250.3955 0 2521303.201 1120829.766 0 1479956.918 1238944.234 2023185.84 1240698.094 1751823.159 1243210.492 1201947.986 1252091.387 2016544.832 1160015.922 1381239.954 1325078.072 1433118.043 1615574.596 1553705.909 1763434.722 1515725.644 1620640.685 1568133.349 1610952.584 1629234.487 1820282.875 1617373.52 1562741.166 1542534.163 1817816.033 1521365.92 1612597.802 1661128.759 1625594.034 1503410.767 2329346.175 1989068.066 2167828.452 1420983.548 1171333.159 1180702.26 1017688.679 1104997.141 1391936.852 1690595.835 1937901.879 1600922.173 1381935.661 1886313.094 1056172.255 1038316.097 1312041.416 2240554.745 2560287.534 1566729.816 1668045.466 2027646.387 891491.8098 2150699.061 1391889.621 2122120.375 1066822.097 1944492.36 2457483.82 1717521.764 1239321.014 1507564.539 2511401.003 1371823.448 1953832.325 2608827.198 2139610.958 1526680.89 1775196.83 1948473.208 922495.8075 2372450.391 1297879.349 1429826.06 1744160.323 1729349.605 1601921.065 1063855.476 1731460.252 1498706.079 1967584.959 1953486.875 1683872.994 2020560.833 1230280.15 1982679.705 2162436.156 1640653.65 1614374.855 1968382.516 2397364.015 1829285.891 1857463.694 1460917.664 2372597.857 2265561.884 1393403.366 1581388.961 1876182.768 992393.1991 1541230.542 1617010.624 1435500.734 1755450.7 1560596.262 1335406.553 1957008.605 723250.6863 1973634.248 1626650.902 1491079.638 1161364.62 1619298.147 1667134.79 1641205.56 1244010.904 1491559.919 1840352.489 1640945.449 1574238.552 1525355.523 1300686.366 1924586.175 1461228.939 1283638.868 1168462.875 1382890.99 1457152.658 1753575.789 2599020.086 2528970.048 1854134.631 1480883.147 1553223.963 1036904.543 2186230.345 1373713.871 1698215.894 1788617.678 1537865.213 2210220.353 1258609.692 1801271.921 370853.6245 1690037.104 1752762.911 2683317.454 1541149.477 1851531.647 1904234.057 1250393.881 2579593.124 899069.2921 1656642.576 1597969.334 1885771.955 1608160.283 1399965.078 1421374.812 1726694.904 1757716.213 1465395.011 1799540.478 1294690.027 1186664.667 1858076.893 1971058.227 1200268.884 1071192.559 1649280.941 1602397.841 1515642.906 1277144.694 2111069.374 1283085.375 C18586 Calcium formate;Formic acid calcium salt M+ACN+Na Multiple NA 193.9738 162 4 193.9982_51.3 6491953.591 23716787.89 13459867.2 10666015.11 758863.1556 637537.692 277173.6767 660891.9241 677028.7404 694799.7985 1268315.328 1297480.126 2636056.189 447717.3254 1348095.453 2150591.45 925736.61 418284.1452 632035.6368 571183.3761 400740.9102 697540.7942 353601.6101 414405.329 444180.8909 464876.5406 196319.8067 425382.256 853704.6252 318249.5622 273149.6664 477314.9005 384221.5842 360930.1328 430563.5037 290926.1181 557399.005 839337.5364 183336.268 155769.4675 449838.0642 797379.484 529740.2986 502147.1776 347954.3608 318442.6508 9711963.734 9574385.385 20039092.96 22290999.4 12696491.51 11991013.26 422209.2644 151383.3743 1704255.606 409994.7915 936954.3442 705015.6224 575122.7351 622568.8938 1060409.692 302395.4357 462049.304 320105.6509 183116.0625 0 119061.8223 655032.4858 518422.3125 518689.0587 1465395.927 107251.3207 477265.1533 0 301984.2421 2868820.944 147145.7689 212888.5992 211805.4844 508023.5436 753918.2925 145225.0998 674275.288 776390.4573 277592.3713 1251328.72 1687980.716 346313.7072 114514.6179 619616.3888 842389.9225 377905.7998 1549340.816 2450237.393 8160286.29 8409976.636 18666700.3 16632223.2 11237415.13 10404784.67 0 0 61088.72572 0 350688.8548 0 663882.0338 0 0 0 1508665.844 0 1594485.229 183361.5073 45392.07757 231099.527 0 341118.3515 443603.7187 0 0 0 0 0 890538.2759 673818.2605 0 0 1474218.924 1677305.46 0 0 0 0 0 1897216.662 0 0 3177952.489 0 0 0 8275442.448 7881033.107 19951583.79 14051946.12 9706021.776 9306672.406 0 0 0 0 0 2595101.997 0 0 0 0 0 0 0 0 0 0 0 1320093.968 0 0 0 1324940.869 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7651370.408 7587320.258 17103096.47 6288206.612 - - - - - 193.9982 51.3 4 194.0005_236.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1188296.085 929034.7435 0 0 0 0 0 1004778.418 0 284327.8213 571455.7582 0 0 595011.2845 0 0 0 0 0 0 0 0 0 0 0 0 889268.5429 945137.0019 685390.9083 738443.645 1012717.202 393994.1282 758730.0505 446659.8251 436178.0889 615995.9333 548390.638 0 766071.6786 481863.9338 305324.6426 0 1539981.342 629964.7323 407461.6956 191886.2993 976700.1077 1035806.024 547341.3528 576639.8215 890912.3669 1156222.872 850359.43 954835.0585 358542.2669 450875.4927 0 622163.3051 415712.4796 560353.8369 385846.2516 599732.5176 707023.3632 270515.658 780717.5445 958832.7846 448753.8481 606611.9886 0 411450.4952 0 0 0 0 619156.0873 806855.2991 0 831669.7842 720690.0384 541695.1618 424181.0181 0 438023.9385 453672.5642 836699.1351 412476.0722 384147.2934 377986.7864 1261986.795 1071370.215 609198.8928 486981.3453 444670.7321 594400.9611 994562.5892 1106936.391 757944.2555 551072.1142 744775.3573 300623.1533 779038.0958 549556.5301 533182.2504 1027361.551 609418.0641 822579.0893 1078666.093 1207459.836 483450.0167 756560.7362 969698.931 554663.8554 171472.906 603528.3602 154202.6229 521751.2688 862223.1174 1271066.953 1193038.43 0 756821.6414 509694.7299 1243810.097 1127471.327 146026.2804 709100.7262 1174959.684 585133.9771 141009.9385 649194.8411 250156.0561 411073.0001 823200.4013 531429.6488 389170.8699 323995.9039 0 0 0 180795.6799 585905.0074 1207292.025 1356363.547 323952.0189 478407.6198 349379.0422 1241910.23 496866.5407 439796.2021 409577.8676 549522.4343 787492.7601 312490.03 678116.3264 636643.7359 573528.8015 775290.8127 1115104.41 482516.4715 815028.8252 739831.7463 915221.7656 812965.9107 468352.1928 740645.06 C14413 Triphenyltin chloride M+2H Unique NA 194.0005 236.7 4 194.0098_124.8 447452.8726 906422.0176 0 0 2431435.941 882616.4561 751916.4893 1127775.041 712164.7851 768172.6909 1044928.091 970269.9799 674461.2189 667007.6086 1181625.002 942995.4209 2051313.485 1158938.463 1649664.625 788788.2811 883546.3671 1221840.866 689592.2972 657024.1949 1613920.078 1111002.694 709924.0869 900631.6906 2211849.643 768120.1745 1468435.429 623926.1547 1725813.882 931077.3892 1394292.933 871937.8637 1699101.089 667074.9781 1472156.134 1132312.667 888391.6647 732228.6882 725175.5815 1395032.406 884149.5096 1045561.47 0 1260721.276 1052380.905 740480.2397 622485.7051 603030.5207 766957.5762 978947.588 981449.0711 1235526.671 1223257.585 805860.7888 1161829.098 1160820.047 1149445.726 1057335.415 971012.6711 3802532.79 1249281.467 1284542.295 1336954.166 1107840.435 1390474.845 1115143.204 1124093.461 1006900.875 1050383.092 1089073.565 1280875.188 772894.5596 1380546.548 1201626.642 1522712.978 925877.7622 1321199.486 1035386.555 1310913.587 1180477.128 1456093.506 1210622.439 1529760.937 1616679.396 1224795.992 683679.9837 1259591.221 1381916.888 926963.1478 1076058.263 665854.9378 654330.5499 747039.8289 326496.1633 377000.6137 418569.2299 868118.8383 940185.7398 1311542.159 1258214.443 913374.2023 1296525.632 538186.5837 2431884.98 1878485.452 1209510.798 1119766.713 1111465.983 1056251.921 1800920.506 1529041.315 1387534.678 1658614.543 1195236.705 1799736.244 1505222.108 947895.7516 931832.9581 1358727.043 950878.3979 1033302.652 764550.559 1894719.731 1545971.626 672021.9448 921050.7238 1399776.359 1803604.969 2234388.357 1172875.33 195925.0891 1578892.505 2013013.213 1299337.196 1189039.603 1033067.817 487869.3557 1210104.341 366092.892 449044.9194 290511.9391 433751.1785 268529.3132 230462.4359 1050808.335 932380.4658 1619971.212 1836585.697 1898648.393 1668608.034 1733244.072 1006282.664 1821084.13 928548.2019 1401723.644 1411775.59 1133881.882 938330.9735 0 0 1221536.478 697332.6339 2380307.448 1044060.942 1302692.043 1241901.682 1574263.857 1161059.691 1563576.438 802313.8174 695877.1506 615297.3965 414052.898 1242996.416 1385273.029 855923.8872 707615.1354 1303041.23 1190502.356 1743320.067 2411666.707 1145935.06 1210269.549 626704.4635 649317.4105 486584.2505 574306.1402 C05527;C18777 3-Sulfinylpyruvate;3-Sulfinopyruvate;Chlorimuron M+ACN+H;M+2H Multiple InChIKey=JXYLQEMXCAAMOL-UHFFFAOYSA-M;NA 194.0098 124.8 4;4 194.0225_53.2 3855221.384 4018605.808 3188877.394 2625137.575 128074.2989 79352.44643 1576206.058 0 79619.10813 0 0 4449422.035 3925774.877 853065.0844 1336938.499 142743.4684 1228752.883 0 0 969872.8704 522104.2749 0 610655.8816 567739.514 252947.4174 207446.0806 1779427.748 3199454.376 1275358.098 0 1514523.434 2940474.589 119656.0845 785787.4641 148362.7963 0 2603486.213 239490.2277 486402.6331 1631967.583 660431.3172 173105.6709 0 0 961609.4603 217761.2998 3397434.604 2072218.703 4292541.348 1344271.675 2015385.621 2714817.149 1191420.06 2569910.052 467105.3901 3181353.626 0 0 0 2623349.296 1522779.534 3486203.906 1643269.121 349910.6397 1524045.679 711422.6444 4040893.309 819650.5291 1555137.135 539887.1793 83527.53079 0 731442.2714 128869.3728 2956890.005 0 1483009.104 2048034.348 0 277529.1068 4536695.147 2015666.532 106666.4674 2175549.447 2973092.981 1544290.886 113356.2474 0 5220610.145 887792.1709 0 0 242732.1722 1080882.913 1429121.934 1741101.918 1649194.822 1290887.166 1590720.487 2950552.649 1328411.463 1064390.905 898994.3458 3404384.754 2981084.313 1674982.473 2008849.281 0 1226700.428 2649462.623 1191717.905 0 0 3268450.357 1913589.288 0 717327.6913 578097.6973 183006.7193 995054.5457 206016.8389 3589622.64 582030.3238 976237.0031 2070678.779 1038399.531 4505032.304 911045.1681 5516534.871 4594532.009 696254.3528 2766537.431 1869888.581 353379.7114 770681.9369 1139336.054 1206241.76 78865.36402 594392.1522 151461.6156 1092378.125 869131.0781 1460599.437 1562301.796 1725567.029 1729349.22 1679856.003 2121834.557 1666056.927 827104.348 3135529.235 2166472.839 1432773.444 776764.3085 478948.2106 538433.7938 7596609.974 1089554.996 545890.3465 1002427.724 3530059.507 1533850.014 0 0 2299403.273 1472150.995 401242.6626 585878.4202 441802.7067 344746.3807 2508278.477 1996864.515 463092.8995 417805.5419 1174713.773 914409.759 347536.6057 1093803.397 964684.9907 1963752.881 1870328.783 672890.0359 1043538.468 470696.0176 971411.3756 678020.1548 975624.8796 4023502.1 2214354.503 1779960.455 3764628.843 C03090;C03572;C03585;C04522;C07089;C07336;C16266 5-Phosphoribosylamine;5-Phospho-beta-D-ribosylamine;5-Phospho-D-ribosylamine;5-Phosphoribosyl-1-amine;2-Chloro-ciscis-muconate;3-Chloro-ciscis-muconate;(2E4Z)-3-Chlorohexa-24-dienedioate;2-Chloro-25-dihydro-5-oxofuran-2-acetate;5-Chloro-25-dihydro-2-oxofuran-5-acetate;2-Chloro-5-oxo-25-dihydrofuran-2-acetate;(2R)-2-Chloro-25-dihydro-5-oxofuran-2-acetate;()-4-Chloromuconolactone;5-Chloro-2-hydroxymuconic semialdehyde;Quazepam;3-Chloro-2-hydroxymuconic semialdehyde M+H-2H2O;M+NH4;M+NH4;M+NH4;M+NH4;M+2H;M+NH4 Multiple InChIKey=SKCBPEVYGOQGJN-TXICZTDVSA-N;NA;NA;NA;NA;InChIKey=IKMPWMZBZSAONZ-UHFFFAOYSA-N;NA 194.0225 53.2 4;4;4;4;4;4;4 194.0282_54.4 283388.3232 589341.3906 427335.4202 421611.1231 1619412.937 1615122.872 991993.9989 3453450.501 520069.0944 546437.1307 727677.2689 966338.7179 1609702.022 692218.1441 5461750.42 732247.925 1881625.986 4623219.379 928184.957 406685.3655 619810.6268 1144501.377 597316.1299 1366377.289 1657859.619 1498032.214 4553555.518 2986545.86 793103.9946 6761902.992 551975.5702 675111.4155 724380.2493 757978.3911 775983.4319 1978619.952 1120243.638 746906.6248 1472591.662 656569.8534 756979.9322 1104375.961 923091.9144 935679.7143 1520486.111 1439684.622 418158.0191 446311.5525 796693.9355 385311.1125 2531736.209 2847467.895 1459881.406 2365326.949 2308519.98 632884.8441 247022.1776 1925461.493 1390901.537 2063537.02 575043.4757 1750997.221 680234.4038 0 746997.9667 5532309.08 862418.3311 428510.757 1860695.901 766315.8899 1097662.109 391524.5913 1110737.914 2842638.953 1899266.77 0 471901.6376 1991655.967 0 1057776.607 2288365.052 2322729.036 357465.1689 545466.8611 441548.9925 2171035.715 880618.093 597527.7264 416619.0141 714562.9732 3375375.546 1401178.706 1128175.195 1080054.84 2397241.509 2986635.715 346756.2566 435081.2899 2535141.892 3589440.914 386690.6567 516420.5849 340372.9928 2345578.351 0 0 371673.8088 543672.1169 403589.129 520866.3105 524167.1095 270015.4063 663017.5529 624507.9034 812098.4695 3625253.071 982630.0614 3171813.809 5559461.192 2843792.73 1819987.102 250013.7665 1032742.799 555533.9337 2006570.062 951563.81 1657136.42 1012266.923 1141248.759 911923.182 1080039.191 702636.5711 1792625.164 484693.8593 1181981.664 3361518.403 686800.5153 928856.23 1369329.611 1526622.645 1239224.851 1266875.182 2633792.602 3304714.484 452387.2052 473967.6352 358747.999 352335.0469 360089.329 698536.1954 802595.301 1375293.014 2129619.746 2000155.929 763484.3135 924301.2235 599527.3979 699307.108 3681209.139 853693.0033 1418721.689 1416309.969 1125473.997 852891.0231 11144106.12 827967.4998 0 277824.2175 791537.3661 1157035.893 980382.041 1681088.446 966736.4553 542411.5924 1367742.117 2258032.68 0 3890486.248 1632556.358 0 0 0 0 770556.1898 0 886830.3217 884768.2932 1806454.939 349047.2891 516650.6861 3271049.343 - - - - - 194.0282 54.4 4 194.0319_190.8 153895.8049 257056.7316 186813.8511 229554.193 3285036.86 3233035.689 125582.8744 679813.3009 925975.3703 1545677.181 1490441.644 881583.4062 880318.8367 1473031.101 511966.268 1541635.101 840331.9988 397791.0486 722207.2158 613458.6759 1317961.427 1901553.76 1404135.703 744868.0859 2678028.572 2721206.934 529699.0475 934641.5858 987411.3224 823481.1678 854652.3982 830072.3298 789769.1648 652462.0009 909424.0621 846362.8944 695282.3017 826121.4736 480966.0352 855055.886 549442.618 1032259.218 1168571.42 1123715.953 2393828.04 2168624.99 156833.3251 145734.4569 82565.72329 1087622.072 3063853.486 2950820.654 589932.6176 814754.1448 985550.8244 435190.4366 786210.6999 845740.8566 732253.1821 752533.7235 0 619509.4287 2396449.752 579227.911 973836.9026 0 0 821425.65 325398.5828 678687.2017 349942.1252 1296271.64 173027.9476 464439.3808 580476.4397 1202095.177 440409.594 379993.9041 681019.5939 549850.8938 487194.2924 0 1169355.329 745312.2363 558510.8237 761013.9852 673771.3943 164597.0855 712998.3224 1451010.527 292858.1627 744779.4526 2384552.869 2064880.483 1506904.509 1489987.896 218012.3056 418557.9698 461491.0498 372881.4536 173316.4428 255318.5928 1383136.78 663212.3993 0 968862.5963 0 455528.1524 1107673.682 1041699.897 816052.5446 515883.7484 2442904.18 1326252.883 383580.5264 472653.0159 438953.7271 1421945.404 976277.6436 784002.9287 403985.5853 287904.4208 970882.6933 462007.5643 1362084.436 1563680.487 570562.0619 1272809.499 1847000.733 1501006.047 2069722.446 779115.7384 1139308.007 406464.7456 2168326.379 623526.6854 620714.3077 1004560.096 1533522.387 1592331.722 1975554.848 1997998.06 323205.2329 504694.4245 245468.7049 229587.2448 326281.5681 192097.0564 138944.7969 0 1127380.253 2048525.309 165122.9838 240030.1424 1267502.469 1292305.644 964479.3243 1118392.205 528180.8969 656622.9524 1448074.212 1612547.883 0 784860.6589 400061.4977 1244255.491 908754.0869 0 197911.0761 1341641.457 1619437.011 1340519.606 595317.0008 1234619.648 1756270.614 2279122.026 1555785.182 972232.1777 1508199.158 1819509.608 1626731.527 0 0 0 1507945.583 1589041.126 1377373.582 0 121504.8063 255014.2215 351104.5982 C01119;C04371;C06484 Oxidized dithiothreitol;3-Mercapto-2-mercaptomethylpropanoate;45-cis-Dihydroxy-12-dithiacyclohexane;Oxidized dithioerythritol M+ACN+H;M+ACN+H;M+ACN+H Multiple InChIKey=YPGMOWHXEQDBBV-IMJSIDKUSA-N;InChIKey=KRHAHEQEKNJCSD-UHFFFAOYSA-N;NA 194.0319 190.8 2;2;2 194.0327_96.5 633793.711 4877517.39 1542000.152 2604882.438 538067.4198 0 0 0 482634.8607 1028813.566 610363.0206 850414.9812 1270683.079 0 394815.5683 1001672.054 874394.5312 0 643051.7489 0 716291.0185 91857.0664 545790.5349 645538.5403 0 1632235.404 760825.9391 420771.9553 965220.8628 0 772726.3892 0 557538.5046 524814.1858 430453.5887 1986976.705 465118.6306 1394876.799 0 481482.3601 366206.3015 384921.9627 0 298776.9889 1410031.502 0 3077029.464 3211870.991 9042789.378 7725549.922 2242040.352 2415081.766 221174.6647 395572.1394 619601.1345 389853.1805 353808.2463 0 245303.1169 0 0 206081.4128 212895.7349 0 320175.1523 0 0 432532.1441 0 342742.047 939980.0361 0 313984.8965 293272.8828 507384.8514 0 479187.9071 0 0 307091.4065 375518.828 0 372179.2381 497718.3172 443256.313 681825.9303 753511.2998 349270.9314 399130.0598 645719.1461 326243.5635 559578.8166 769411.694 313404.1252 2447641.453 2712886.041 6210861.418 6889809.859 3136985.683 3416041.907 219940.9658 243777.4852 530601.5989 356328.0193 0 0 0 428252.0153 237964.0782 1723705.065 0 160471.6023 0 0 0 464246.0828 312950.5442 239850.1932 235133.1435 253446.9967 252140.6012 128764.9929 578177.3716 981361.6055 383371.8506 582342.19 92422.38874 131768.9624 1028897.908 643244.4653 454027.1593 255003.6055 820481.4869 64830.90745 995437.6908 199922.1379 427947.5303 693200.4363 680282.733 271435.925 462088.6097 373676.2605 2627114.013 2917971.142 7286453.657 5708694.197 2828188.34 2853543.974 70845.23424 75644.02822 431892.704 1179947.608 175670.3307 0 246170.7024 202866.4841 191913.4737 876230.5542 169746.7394 207857.0122 0 1174358.191 0 0 0 782525.7153 0 110291.8841 68470.16411 336758.3418 0 472518.8867 0 0 0 492196.4387 0 437455.5535 0 0 0 0 0 0 0 166482.1382 246109.7252 2950833.184 2938646.706 6399539.039 930408.4005 C02305;C07649 Phosphocreatine;N-Phosphocreatine;Creatine phosphate;5-FU;Fluorouracil;5-Fluorouracil M+H-H2O;M+ACN+Na Multiple InChIKey=DRBBFCLWYRJSJZ-UHFFFAOYSA-N;InChIKey=GHASVSINZRGABV-UHFFFAOYSA-N 194.0327 96.5 4;4 194.04_73.6 0 0 0 0 528129.9762 633783.0355 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 554570.57 562887.2014 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2447589.91 0 491636.0136 507132.6989 0 0 0 0 0 0 383350.911 311800.0416 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340157.7815 307531.5171 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 746483.094 694683.4759 0 0 687303.6573 98600.36496 0 0 199637.3679 202491.8941 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166681.7123 171370.3356 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 466325.9377 383372.6962 1184273.093 1999234.01 756090.7278 569433.2278 0 919389.2835 297562.5226 260559.6353 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255740.9128 256251.2198 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 444475.9561 480511.3809 0 812341.0647 0 569780.0218 C07065 Lamivudine;3TC;23-Dideoxy-3-thiacytidine M+H-2H2O Unique InChIKey=JTEGQNOMFQHVDC-NKWVEPMBSA-N 194.04 73.6 4 194.0489_91.6 1450394.997 1335842.711 989724.5078 1068451.788 1953438.869 3108381.718 1464624.635 3493868.205 3023629.113 2210476.744 3419169.839 3591044.044 7324402.5 2736835.875 4863791.606 4648379.024 4222376.509 3789157.403 5110025.826 1798977.467 2836406.452 9414843.252 5168371.825 4565176.471 4229390.883 6188402.603 2068396.116 2016601.944 2966087.198 2091931.901 3880879.268 2258975.232 3925676.05 1993053.686 4027335.919 15363915.34 6336767.03 33685668.69 13321468.07 11786999.04 27720892.02 32567255.42 2948018.124 2361001.583 3509975.632 6218628.475 1204244.901 1294850.337 1135003.693 0 1204696.461 1275481.467 1040624.489 1223039.746 1326552.001 1138936.761 505104.3689 2221884.076 1575415.443 5734647.645 132652.5093 0 0 4958961.633 2372615.127 9725370.412 1751883.621 524601.3633 15632599.95 6350527.17 2083715.425 22557254.64 1777905.32 1466972.931 4907767.707 8650517.765 300523.7789 15588452.83 9261235.289 1509273.423 6365643.771 30728530.87 7912711.749 17795181.53 2593741.344 17955516.67 10556911.07 5027216.73 893020.2528 23968463.7 15191373.6 11759973.92 3076495.069 2379962.312 2445709.479 1858259.713 0 350501.4265 498640.2624 472545.1969 770317.7788 644788.8261 2305497.688 1827272.392 10139954.75 16237899.92 3849364.714 24609131.13 19859721.13 4382789.498 23503229.25 2348305.558 24050474.7 5278299.19 1305809.409 1555036.805 11327719.03 4152142.282 1869021.472 7593394.814 837918.3393 692995.5766 713191.0416 2797171.502 2728065.003 2491538.038 7709650.85 1370580.228 2742509.287 5621421.997 10406740.09 1672595.846 2219056.661 9837057.438 6075676.739 31061824.68 9297007.026 4215851.791 7177984.098 3421720.252 1827709.458 1727138.002 669880.8776 759455.4175 576325.163 0 0 0 128267.5719 508515.2705 969288.6888 0 1337518.944 2639478.417 1597567.785 5666341.45 977184.5235 405058.0897 2488183.664 5380009.402 1503514.84 19120239.8 8689861.953 4539170.731 737432.28 5483031.662 2563597.685 105069.814 519691.438 21207384.25 5903568.482 852145.7938 1259769.528 3632697.76 5787172.416 23427136.6 16240522.27 2141646.913 13531256.96 9217649.989 10053295.88 16119968.66 21717051.21 20035999.99 20596216.78 1936315.128 3136605.018 0 0 70644.74869 6060291.449 C01756;C02380;C03156;C05353 Thiopurine;6-Mercaptopurine;Mercaptopurine;O-Feruloylgalactarate;O-Feruloylgalactaric acid;2-(E)-O-Feruloylgalactaric acid;TES;N-Tris(hydroxymethyl)methyl-2-aminoethanesulfonic acid M+ACN+H;M+ACN+H;M+2H;M+H-2H2O Multiple NA;NA;NA;NA 194.0489 91.6 4;4;4;4 194.0595_114.1 0 961797.1171 427308.7449 413952.7995 5408471.646 5478138.294 901633.8675 2466181.395 3251546.616 5474327.461 4572793.747 3762267.073 4245406.361 3605127.555 1919260.451 5808783.457 3610122.006 1393078.671 2747316.685 1741661.121 3369215.759 6778544.53 1749303.509 1404579.527 5499780.109 5352261.866 1836217.942 3000304.293 3751178.25 3477983.541 3283093.635 2496906.233 4990543.346 2615351.268 3385479.618 3930200.721 3332530.575 3092477.46 1406055.955 1899369.843 2030090.28 5101887.477 6083252.481 4584364.306 6792360.144 5959701.576 433956.4408 372574.0477 636138.3314 581202.6365 173235.3944 365217.7917 1333651.148 1512728.249 3485101.167 1804594.004 2308058.878 2419523.958 2956400.829 3009637.649 1203566.674 1363247.15 3362227.084 3141162.642 4887148.036 2122382.498 2357025.718 3223978.672 3052471.19 3052037.595 2238267.488 3524017.361 1419726.037 1148116.301 2878722.569 5280190.737 3024877.641 1871407.203 3351749.439 4549490.339 2771363.747 3239564.7 6476371.174 7942870.158 3429852.898 6594251.42 4260355.092 3468139.99 2816203.339 7204533.572 2788709.343 4114002.713 5926085.245 5995994.78 515445.5379 395385.3232 464870.8584 533660.7755 518770.7684 542198.8163 1033410.439 1066528.495 4730464.533 1677009.068 4065404.195 2400350.516 2432446.377 2800117.834 2999001.711 2827455.05 3906159.609 2369795.313 6744655.996 3571892.398 2074456.778 2865231.445 2476404.529 2892698.119 3328329.723 2926691.044 897307.7119 812908.4359 3200747.483 2601288.186 5524462.515 5982896.5 2613778.652 3923979.846 8116903.588 8264263.314 7125780.871 3741065.222 5124249.456 2726352.71 5755511.528 2585928.929 2585623.931 2761996.946 3647774.008 3443779.469 3645325.567 3435138.613 537690.6254 479736.456 519634.039 649569.2066 589366.8098 610351.6812 865732.6884 883490.4682 3916622.503 1011130.305 1361959.048 1056371.183 3104780.286 4975992.419 2932106.542 4298759.498 2741939.61 4390872.517 5074521.207 6541465.681 5455164.368 4202332.542 2878192.421 4448113.738 2456538.868 911662.3658 854824.4894 5553981.26 5909016.977 3681705.793 1399485.703 4560229.757 5657927.389 7447802.241 4572700.339 2686530.993 4485274.469 3614445.189 4522253.396 3468787.617 2807099.376 2321671.936 3807800.799 3910971.698 3236756.249 809431.2808 646096.3989 699505.8423 552982.9656 C16421 AI-2;Autoinducer 2 M+H Unique NA 194.0595 114.1 2 194.0787_89.1 705580.8073 529729.0639 714122.6987 307987.8934 620532.3512 864746.3325 1251179.506 796100.4328 1015153.113 131324.8661 876742.9573 1312470.459 879032.6507 762401.3473 1040676.658 1221880.466 979959.0528 1201405.609 1260515.158 1111244.121 738761.58 717964.729 946389.2032 863756.8016 405415.3426 466887.0065 674606.3544 977023.5905 870324.2859 1518774.783 991473.644 771132.1641 434646.7536 1179981.471 424925.3106 1168378.167 898004.3183 672694.101 913176.3953 720899.6437 956863.3358 1117204.579 723159.9031 881684.1773 649255.8541 812520.2387 331518.9601 781446.1208 737543.1482 591088.4818 522006.337 550417.085 714796.1901 893025.0118 1337097.416 711050.2424 1041593.093 429598.9573 1112350.159 909465.2159 868606.6147 803614.1423 1128988.726 918230.6592 1091692.587 1034044.169 616685.5848 1006052.461 954764.0328 997152.1931 746146.7291 635083.3766 792589.5385 673153.748 768266.2933 974584.7641 639749.8494 530922.4117 787253.2832 988549.4689 518737.0786 845498.3385 983643.4117 947829.1014 634478.9916 2591662.304 713682.5718 645023.8066 581706.5657 687248.318 728959.5671 656751.3567 867076.7456 440649.9061 754461.5182 630552.3482 677786.1272 768648.9579 493640.2687 674366.0893 527796.5585 717287.3105 1140951.284 613409.2373 1365285.356 666182.9657 964543.706 932631.6201 1101201.747 1204166.726 792382.8525 498602.5898 1267315.17 973064.2823 907335.0033 528668.3454 852073.7434 1124492.556 1024840.039 716909.3718 695278.699 390476.3537 994863.8869 1177275.327 693186.1639 622532.7892 1093621.599 783493.9966 1417040.972 1006730.218 1040210.369 980252.3111 898936.5018 485134.4894 1333286.133 771792.4874 452381.0325 867970.5986 939662.6369 749912.7327 694926.8605 501222.0608 523532.3656 469612.9013 410857.5064 386433.5849 797210.1352 490983.1119 521005.393 725504.9829 643398.1097 537870.0944 540266.7406 743364.8329 1171889.487 1171616.421 1006594.852 1884014.841 856849.5675 722228.5912 840128.3073 1362441.555 0 439283.1291 693066.754 1247220.898 948530.4288 471325.1677 220720.4107 892778.5372 1264891.389 1175536.469 589386.6107 842681.3979 1286264.532 1030947.753 983469.9388 740420.8346 802054.6276 1083077.043 1075283.676 918898.2428 763776.5545 1056232.005 1108243.048 758676.4686 531368.1045 371778.4061 0 554111.0501 924895.3441 C19521 Semicarbazide hydrochloride M+2ACN+H Unique NA 194.0787 89.1 4 194.0788_262.5 1242614.109 876957.6381 819679.2866 1069386.748 457123.5433 681806.5866 606895.0251 860934.5804 793552.3544 1318231.099 1179261.901 1073567.428 801253.6601 747924.6061 403766.6632 882837.9652 1253008.277 463191.1323 1157879.942 1133022.23 848772.8296 639222.1589 691528.1658 1071085.893 921577.3805 564832.5244 624777.9177 1039331.576 743995.6141 879145.3695 926698.6322 1144539.218 1346089.014 989435.4073 926523.9045 859301.3651 666234.7625 942622.1678 739908.6903 632204.9736 524451.6212 528455.5682 738023.7869 1193367.968 663454.1602 665722.6123 687309.8828 789148.0629 672871.4074 337144.6654 1021251.668 1318285.022 1366449.635 876551.8712 1138259.16 940524.9695 1348848.168 1139860.605 1201435.049 406285.9438 1004980.609 1053570.819 902124.693 720020.392 911220.8674 798620.2126 323698.9668 1041200.022 916963.6594 651895.2229 674637.5076 819652.7123 845669.6198 901828.1429 429857.2375 853879.8415 991744.1961 1010442.011 607602.0306 1069685.468 970812.6417 823964.8906 896505.7717 980518.5555 1002013.629 699718.9141 758305.6722 877571.678 570281.8323 601422.1785 389003.9521 617111.9699 958730.2599 513402.6407 646081.0666 610996.4566 551232.3726 723566.9892 464728.1366 796622.2888 952676.3834 807129.9917 1225659.939 773538.2579 411637.6355 918840.6349 885698.2301 652985.6479 917175.3061 904120.3183 1243025.309 493207.3764 1198526.65 683449.5946 1022537.494 1112020.806 880506.2989 580155.624 1123305.771 867493.6776 1025610.694 505332.3384 796953.888 310157.2763 900033.582 1003533.275 696342.4491 731026.3421 889099.3626 1004251.061 1306623.513 1124253.314 1232342.437 526317.5989 941562.1065 818241.8244 738182.6117 1207800.836 666964.9584 681754.1205 496290.7603 1063386.118 423306.7504 575024.7983 244527.9253 723240.584 429379.8966 618339.098 946090.8044 742672.6061 512543.8463 812645.5325 958903.6807 992674.5593 1003802.319 1100861.59 1031154.942 1060776.053 887842.7942 607984.1763 711035.4999 1099119.357 0 405384.5084 328524.7792 464093.779 744285.6388 1145344.66 1177827.082 1444247.306 896040.7032 686021.8725 525756.928 821447.2947 1149126.917 1029950.781 446059.7186 546402.9591 641710.5439 858969.3114 799534.8655 419480.3268 1404406.776 1121792.019 750657.0196 510989.1112 814763.9427 666537.0674 719052.2135 1118728.636 812927.1731 C19521 Semicarbazide hydrochloride M+2ACN+H Unique NA 194.0788 262.5 4 194.079_11.8 884818.6328 467424.7149 374145.5633 363155.3242 5218952.46 4666279.355 438496.4236 413204.2158 511279.8862 453420.9039 447910.2865 345984.9629 453280.5238 498113.7562 470730.4454 477763.8465 385551.1433 495000.3984 354483.3559 307300.2573 339099.1409 417277.0373 446768.4487 416834.5002 3501094.046 3552374.562 435730.0165 406983.0994 431148.0673 402953.0718 352903.5803 310814.5581 398155.5532 325389.2881 391115.953 402649.1149 404114.9068 349410.8763 246063.3547 338061.4883 338274.0581 393369.4329 394099.9292 408879.4301 4159555.925 5445929.622 277242.1264 232233.9189 217838.7634 533144.5848 448371.4467 480589.0676 3550349.373 3462453.28 766448.0966 600711.9521 626130.0239 643244.6679 392604.4264 595857.5875 553933.53 471709.0766 689233.8976 420669.4737 371773.3566 327229.5469 481982.3333 394807.2304 394335.549 471219.0551 487749.3987 419757.6326 4978580.226 2595629.975 383593.4764 404451.1965 491833.1973 425647.6332 458389.6631 488285.8432 471521.0917 289254.8903 390831.4657 338085.6713 407980.4972 430501.9978 429173.4951 391578.8201 367073.4491 384575.2386 422583.423 418230.2558 5235662.673 5496759.285 264355.4961 124444.915 240491.1649 323906.26 324030.7912 314216.0769 2850970.989 4708540.675 439368.3011 485203.1411 384473.7601 451662.1296 466251.3831 488672.9803 536767.3362 519295.2204 493359.5881 416055.8801 465944.774 476936.6647 354975.7535 434728.191 444197.1644 443641.493 469327.1421 452755.0576 3832622.425 4181161.948 318591.4718 494566.2285 424975.6272 467690.052 282319.0611 455109.8708 479596.706 447028.0044 479953.9562 410096.7984 452993.5313 418984.3194 416133.6833 390590.2897 368801.2465 387727.2235 393256.7762 388545.7686 3979981.252 4554102.676 276039.0987 299360.2668 286953.1862 282569.2508 289411.8235 219203.182 3228726.061 2945212.159 351625.2632 384502.4909 324447.9046 399886.1823 443193.5256 372289.4603 411627.7392 468926.0653 429663.4703 421338.8573 473371.5662 490365.0923 461754.7018 421663.926 336499.0212 405041.3753 413482.6161 2759854.745 2895213.611 368893.6088 447311.4764 388936.205 255705.1742 329501.9789 370293.7617 461290.052 436041.3932 361399.658 480456.6997 365892.3063 425539.3159 371398.6231 397056.0993 394673.9162 462040.0674 5729438.216 6189321.134 291482.5857 210627.323 314342.2375 866681.1526 C19521 Semicarbazide hydrochloride M+2ACN+H Unique NA 194.079 11.8 4 194.0846_74 0 0 0 7708631.168 29630803.65 28317600.21 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26850130.55 28980257.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26176972.03 26283080.88 0 0 0 0 10177524.97 0 9659869.098 10590531.69 0 0 0 0 0 0 0 0 0 14855367.43 0 0 0 0 5698750.99 0 0 0 8416090.381 8560457.643 0 10427584.45 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36728121.28 36261591.55 0 0 1438226.075 0 0 0 5809996.028 5530559.818 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4921905.099 5065525.237 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31921171.51 27311147.23 0 0 0 0 0 0 7007306.962 6957475.675 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6419394.186 6123452.659 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1974177.052 0 30716454.93 29349066.18 0 0 0 0 C17216;C20291 2-Oxo-6-methylthiohexanoic acid;6-(Methylthio)-2-oxo-hexanoic acid;N-Hydroxy-MeIQx M+NH4;M+H-2H2O Multiple NA;NA 194.0846 74 4;4 194.0901_73.8 0 0 0 0 0 0 0 0 570860.232 733820.0057 304105.052 0 0 1665489.868 65131.41572 2062747.537 605448.269 0 91286.62917 1001661.593 338012.6753 322128.9506 0 2975076.419 82560.87766 0 239719.1312 313322.2695 2269097.654 162866.8657 165638.1553 1106919.956 95019.81933 282686.1511 204979.6667 551094.2452 2575866.01 474955.2027 720793.8843 214027.2856 1862733.815 271727.8549 402803.4119 298067.4733 0 0 0 0 0 0 0 0 0 0 0 0 694873.2263 1991870.279 1902046.473 1908648.231 0 0 1656925.201 0 69198.80863 0 945817.0671 0 259019.8407 3142042.297 0 152497.1592 0 0 117476.357 313685.865 1278991.575 1562638.273 757523.7101 48440.30398 764178.153 396273.8802 117363.7207 204309.8519 0 186302.2161 136428.6842 187315.216 1725140.644 1490239.481 0 692332.188 0 0 0 0 0 0 0 0 0 0 1699045.288 590165.4026 1083937.921 343944.856 353833.4713 359645.6749 448476.9278 615041.1632 0 416433.989 503608.4278 420732.1133 0 0 558606.8141 1039629.561 5025129.799 0 0 0 379474.0257 0 0 619101.7793 0 542133.0163 681313.151 0 564961.3809 359896.8248 577270.4553 417586.78 813041.4996 1353527.903 363183.0261 935052.1125 0 3944425.23 0 0 0 0 0 0 0 0 0 0 588416.3175 0 1976985.736 0 234821.1825 845196.928 0 0 0 756595.8021 992129.0957 434887.2575 0 0 0 1079816.382 0 0 0 364362.1518 0 0 981594.6648 253812.9007 194903.7385 324122.7449 1446944.367 0 110741.6846 308520.9311 350359.3706 3171989.679 1503070 316165.1321 311748.367 0 0 0 0 0 0 C10140;C11093;C19780;C19783 Cucurbitine;Cyhexatin;(R)-Piperazine-2-carboxylate;(R)-Piperazine-2-carboxylic acid;(R)-2-Piperazinecarboxylate;(S)-Piperazine-2-carboxylate;(S)-Piperazine-2-carboxylic acid;(S)-2-Piperazinecarboxylate M+ACN+Na;M+2H;M+ACN+Na;M+ACN+Na Multiple NA;NA;NA;NA 194.0901 73.8 4;4;4;4 194.0981_31.5 0 0 0 0 37560503.6 36522197.65 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 35241251.01 35407918.75 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 32623779.01 34185497 0 0 0 0 0 0 37542536.87 37893828.16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 35515382.27 35870007.65 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38030805.65 36866672.8 0 0 0 0 0 0 33028809.93 32698784.82 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34557375.81 35208289.08 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 37186870.53 34312541.81 0 0 0 0 0 0 33966826.24 32832433.53 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34527848.16 32548314.52 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33477124.7 34029410.12 0 0 0 0 C14417 2-Anthramine;2-Aminoanthracene M+H Unique NA 194.0981 31.5 3 194.1026_37.3 2104048.961 572127.0631 601481.1927 772503.5306 2070237.895 2278392.078 940529.1606 1525340.611 11460550.32 811696.5285 1266807.833 1919693.062 6239667.484 975417.7269 1118208.014 1050891.772 2898016.43 1367351.812 2253978.205 10367.50495 2419938.87 263051.0135 1142015.683 15132.82191 2181922.014 2682368.131 2544860.648 1315951.438 603586.924 755404.2882 1063191.237 1067587.171 7204178.955 6556764.815 249751.3258 8790327.834 750631.1994 1834034.667 413014.7182 3720484.298 1586064.859 1180783.722 2568137.778 3309986.05 1718991.349 2705687.199 1132057.157 890560.2731 817763.9969 1059098.663 0 2276190.95 3472747.411 1282240.803 0 1395417.362 3561775.553 3256298.284 0 1685367.738 2146925.497 997425.746 1687989.128 0 0 0 0 3653327.889 4596663.908 6149233.817 3428071.187 3807690.939 1127732.12 1083036.329 2802458.421 5618393.99 6516821.222 0 1479410.266 0 2341546.066 6572395.204 0 2286131.189 1509805.496 1988199.879 3564582.993 2026022.06 0 4608038.342 2250943.871 3100293.497 3132594.463 2552052.156 0 7063263.645 0 0 1004392.878 706428.8367 1293872.143 923550.5577 1152155.97 5312787.76 8117369.318 797904.6907 1863650.343 699971.8039 1654264.144 2773017.416 4223775.686 754887.6934 3823248.493 1151064.617 1919009.587 2114909.192 323926.5903 1506089.992 3528947.096 636181.7231 1853954.976 1629695.339 809708.0038 2902442.917 1402864.765 3348609.619 3610945.238 4803669.187 4699883.498 7834123.871 1383936.548 1275444.178 11682065.93 1345429.987 2792811.996 975268.5682 1368166.938 2057792.853 223567.7915 2330876.157 1107014.939 685611.9856 0 800043.1555 0 0 1492007.214 1447243.394 167877.6259 3769195.503 3176244.115 1115771.582 3244195.708 3136653.925 3263200.421 5755776.796 4217370.315 0 2182562.383 3276295.912 4607696.585 2957433.058 0 0 0 9498987.048 5212489.839 801395.7716 0 3099818.967 1351161.143 3218518.453 1550109.119 3265435.192 5526664.789 1130566.577 1421790.154 1037940.144 0 1136113.118 3627213.468 0 1688964.897 4245389.503 1580738.413 612477.6112 1225975.704 1191540.837 1070389.026 0 1810967.267 C02123;C02504;C03328;C04411;C05994 3-Propylmalate;alpha-Isopropylmalate;(2S)-2-Isopropylmalate;(2S)-2-Hydroxy-2-isopropylsuccinic acid;2-Isopropylmalic acid;3-Carboxy-3-hydroxy-4-methylpentanoate;3-Carboxy-3-hydroxyisocaproate;(R)-2-(n-Propyl)-malate;(2R3S)-3-Isopropylmalate;3-Isopropylmalate;3-Carboxy-2-hydroxy-4-methylpentanoate;2-D-threo-Hydroxy-3-carboxy-isocaproate;2-Propylmalate;2-Propylmalic acid;Malic acid 2-propyl- M+NH4;M+NH4;M+NH4;M+NH4;M+NH4 Multiple NA;InChIKey=BITYXLXUCSKTJS-ZETCQYMHSA-N;NA;InChIKey=RNQHMTFBUSSBJQ-CRCLSJGQSA-N;NA 194.1026 37.3 4;4;4;4;4 194.1153_32 0 0 0 0 8324050.169 9029557.357 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8591089.154 9162338.388 11155470.75 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9602217.644 9492116.022 0 0 0 0 0 0 13098004.51 12905292.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13936429.25 14506195.66 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14618514.4 14498768.06 0 0 0 0 0 0 10807301.07 11744105.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13405286.64 12302462.56 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11894661.97 11396270.36 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201535201.6 175569132.3 180584641.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C19719 D-Alanyl-D-serine M+NH4 Unique NA 194.1153 32 4 194.1176_143 224900.6253 1500951.097 4416947.737 2699706.737 4891526.497 4603245.285 5855539.148 2342740.765 1987711.413 2838384.856 4225008.093 2637115.342 6047271.268 6026243.793 6231478.869 4351725.252 6950243.509 5386477.207 7029255.998 2005164.953 317160.0688 2568538.702 6251872.334 2730520.526 1175649.981 704782.6886 6362567.652 6828686.673 3850128.052 6100319.822 9182398.112 5143737.732 2661205.568 6167730.296 602166.1037 3554924.468 1879892.836 3844356.322 2327126.074 4109376.859 5211998.183 3433508.977 3023241.719 3293874.939 919491.4308 651406.236 2361883.366 1128281.106 2541705.727 5078063.839 7265053.173 8755707.426 1943084.017 4399327.131 6875679.208 7534901.313 9996583.985 3015506.956 7705036.407 923632.1802 1993617.247 6986374.303 4462035.447 4503007.78 2534529.475 4220495.452 3949967.616 400567.6912 1153460.956 3851973.898 2004998.082 5063106.218 3045917.277 639823.8818 338033.3667 2261542.848 7500428.757 624827.7437 2788332.879 722775.3075 2872145.961 1489537.086 5155287.493 3848349.962 5794050.659 2866801.036 3751002.071 383087.5261 3721724.023 2751025.988 4101359.115 1688953.88 2197637.51 3359329.359 4331049.096 4518062.358 4888653.214 245601.8232 5625216.229 1806844.825 3856511.231 3869881.376 3632084.695 5055386.397 1052320.513 6195664.257 322034.1865 4228647.848 2826048.359 6601076.298 7200605.401 6776696.241 4613264.004 3374092.084 10619929.57 8590913.515 5436774.852 2756132.683 2843622.078 353828.4803 6763095.092 3783863.478 5227913.306 2675423.981 1400583.379 2427536.509 3182922.935 935125.4932 1529131.82 7077339.099 3273158.755 855795.845 3695505.616 6049828.034 1694466.247 5910929.307 2556156.69 3519379.391 3285551.386 2623882.851 2934528.772 9056275.884 7952419.569 3293114.868 3537717.042 2334972.013 2402091.408 4736614.432 2109104.383 855462.1004 3337001.289 4590839.775 5792678.79 3728812.392 3352354.947 652917.4054 7988356.332 1413892.612 5618672.026 3005239.57 3081567.89 2359919.199 0 0 0 3988059.866 2348207.566 2592143.744 4200576.375 843089.0244 3783465.44 3896541.762 11940355.55 5566150.832 905841.7792 3483639.538 1244861.537 4049664.756 1636334.486 3731570.759 3486395.304 2335838.206 2784815.098 6515537.03 2699660.599 5963157.98 6072207.674 6032530.37 1404259.695 5404540.183 5701334.965 C07577;C07875;C09460;C09640;C18418;C18957 34-Methylenedioxymethamphetamine;N-Methyl-34-methylenedioxyamphetamine;MDMA;Butamben;Heliamine;(-)-Salsoline;Isoprocarb;235-Trimethacarb M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=NGBBVGZWCFBOGO-UHFFFAOYSA-N;NA;NA;InChIKey=YTPRLBGPGZHUPD-ZETCQYMHSA-N;InChIKey=QBSJMKIUCUGGNG-UHFFFAOYSA-N;NA 194.1176 143 3;3;3;3;3;3 194.1176_193.2 9185296.773 6171340.109 4444846.483 5989557.122 6435305.969 6177518.128 6307879.939 6210861.099 5418567.425 8000332.079 5999816.405 5320398.257 8687030.122 12787748.8 8922216.775 2994525.158 14163445.54 11556358.32 6888528.518 8085707.124 7679941.983 9399951.536 8990365.964 9308664.15 8398852.857 260599.5858 8755447.412 10017329.07 13929811.17 5875753.945 15720569.76 10229129.61 6127348.222 9554668.089 7017524.39 5851805.592 0 3794565.683 9073463.77 4389893.366 5005506.036 0 0 0 809549.9343 0 0 0 0 4482586.892 6742741.554 8731444.895 6344344.466 6141965.08 11842527.56 8173757.415 1577579.087 0 9987919.091 9594801.196 7281846.602 1380185.566 5472161.557 10410226.69 0 0 10156333.77 4640576.449 6565224.341 4525175.699 4875251.747 7165637.375 4026367.122 8865349.265 0 10696900.58 6856484.64 9221717.756 0 8607038.513 0 8154686.278 7332392.299 5902914.579 6893810.957 7137344.874 5896795.42 5676669.044 3005447.161 7868807.471 4221006.395 6847123.746 4179624.126 7242343.471 1395557.58 6575690.171 0 6658868.811 119192.2712 0 5786346.095 5175016.903 0 6401141.183 7711223.239 7198170.524 7988814.12 5376551.789 10420274.9 13723226.98 5265460.33 0 9486384.092 12712878.28 6035776.587 11153447.24 7036304.513 0 8181368.664 505632.0347 2701759.323 5494426.174 7453471.585 6917290.136 0 10096798.8 5897048.129 12382739.98 9493151.66 15895262.39 12033268.36 739623.147 9941192.93 10956610.54 6233834.172 9019887.795 7874006.626 10726645.21 8586094.061 9232713.112 10861866.26 8968287.558 0 13862374.82 6773858.776 5859369.207 8668107.827 0 4915561.96 4710801.622 4887036.087 6147356.775 6248446.572 4410364.719 10509586.53 3458542.555 11716880.1 7241360.402 13789976.65 9868997.905 7691604.54 7157359.251 0 0 0 8444600.266 7649112.373 4994476.954 0 6702448.683 8780689.389 10352602.33 0 9493813.313 6938121.592 8880927.677 4669344.765 4475171.198 8591926.945 4054386.7 7034351.668 6959138.904 9750773.962 11466437.15 13720195.35 13182400.74 10002484.99 11126989.75 0 0 7835761.711 C07577;C07875;C09460;C09640;C18418;C18957 34-Methylenedioxymethamphetamine;N-Methyl-34-methylenedioxyamphetamine;MDMA;Butamben;Heliamine;(-)-Salsoline;Isoprocarb;235-Trimethacarb M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=NGBBVGZWCFBOGO-UHFFFAOYSA-N;NA;NA;InChIKey=YTPRLBGPGZHUPD-ZETCQYMHSA-N;InChIKey=QBSJMKIUCUGGNG-UHFFFAOYSA-N;NA 194.1176 193.2 3;3;3;3;3;3 194.1387_48.4 0 0 0 0 11728957.71 10590548.31 0 0 0 0 0 0 0 0 0 894077.1346 0 0 0 0 0 0 0 0 11152812.37 12396517.78 0 3544306.9 0 0 0 0 0 0 0 0 0 0 770716.6567 0 0 0 0 3771395.005 12566649.55 12225659.92 0 0 0 0 0 0 7113905.787 7407038.719 0 0 0 0 0 0 0 0 2862880.198 0 2500108.153 0 0 0 0 0 0 0 7295103.476 7295149.176 2933071.444 0 0 0 3361464.462 0 0 0 0 0 0 0 0 4220507.733 0 0 0 0 9569751.876 9565762.238 21199271.54 0 0 0 0 0 9156565.735 9024542.803 0 0 0 0 0 0 0 0 0 0 2253148.748 0 0 0 0 0 0 0 8073761.74 8302021.366 0 0 0 238783.65 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13624590.24 13398902.83 0 0 0 0 0 0 7894548.536 7899854.267 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8377207.982 8006973.991 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12617235.01 12521006.53 0 0 0 0 C00179;C01149 Agmatine;(4-Aminobutyl) guanidine;4-Trimethylammoniobutanal M+ACN+Na;M+ACN+Na Multiple InChIKey=QYPPJABKJHAVHS-UHFFFAOYSA-N;InChIKey=OITBLCDWXSXNCN-UHFFFAOYSA-N 194.1387 48.4 4;4 194.154_10.8 1427608.359 509816.6366 275174.7764 301318.671 2300706.573 6188947.998 322788.8736 344078.8856 458339.705 494576.772 0 412286.6335 610758.998 2217302.131 414412.0058 589632.2837 491037.4045 513307.8282 360080.1804 218247.0811 9613286.391 528338.7219 360536.2877 344703.2959 251684.3126 3762945.243 542115.7897 472047.95 515468.8633 579738.0715 2307338.586 0 169412.3183 465972.7762 495810.5766 546751.942 696615.4076 437941.8863 202556.7402 432436.0645 639765.2943 409589.4064 479172.9841 376932.3749 269507.5339 3337039.891 404452.0992 362524.6402 387974.0503 948176.8251 1109842.664 996523.8496 1142732.779 946800.8863 801972.8743 1149541.784 2034421.762 1438457.071 1152743.679 1153067.254 1344703.071 809756.5859 1221078.654 1622145.896 1685922.949 914501.1712 1082684.301 1122847.377 939893.3152 1160413.891 873163.2705 876172.0165 1074665.624 919716.1982 1065679.21 1115565.454 1558229.457 792261.6536 1027895.652 945326.3817 901590.0465 1112392.432 1204859.103 764975.8514 1098697.759 1194808.378 1190935.439 954451.1857 971910.2759 988005.3747 980685.6193 986288.9359 1074125.006 989813.4101 978592.8383 931277.2701 856797.3646 949866.7929 1100524.739 862762.3819 802753.1885 744728.6878 912207.9447 923601.711 1028610.86 1047461.102 0 1232099.97 962826.2805 0 1224413.623 1277632.531 1354777.047 1026747.608 1268511.446 1320424.863 1166921.728 1163906.522 1049377.268 0 1139958.361 868402.448 1015876.906 1056991.617 1150291.253 1265016.548 996359.6051 1271314.13 980332.8653 1085431.36 1104939.986 1058224.243 1011182.344 1076691.079 1172849.783 905644.9271 918578.3916 1102965.703 1190150.785 0 971941.2935 0 1031844.66 996050.798 1024714.339 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21990080.7 23069604.45 31370176.72 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C10592 Elaeokanine C M+H-H2O Unique NA 194.154 10.8 4 194.1638_35.1 0 0 0 0 754291.6297 0 1202407.704 2538454.874 0 1240232.955 439560.8174 7287434.671 0 0 0 0 1031140.978 0 1486199.894 973691.3323 0 0 0 0 0 0 0 1042673.598 1091696.475 0 772373.6061 834553.9404 1465964.762 2455499.062 12913107.55 0 4339466.972 0 1937312.686 1483690.347 0 0 1757529.43 1230393.285 0 0 0 0 0 1528633.313 0 0 0 561394.9122 5455693.213 1094665.774 2814451.941 3042341.504 7647952.703 0 0 0 6350681.061 0 0 640706.0258 4026013.387 561319.5737 0 0 3542537.205 0 1434940.518 0 1824529.152 2076104.387 0 0 0 915207.6083 0 0 3581582.551 1338053.81 0 0 0 1674853.136 0 0 0 0 0 0 0 0 1298386.061 3095681.232 0 0 521438.5188 452811.4162 0 0 3955577.253 2255744.633 1289542.13 0 0 0 0 0 0 3266061.415 0 0 0 0 0 0 0 0 0 0 0 0 3683590.393 0 2729283.939 0 0 5173022.155 0 0 0 0 0 0 0 0 1020671.734 0 0 0 428646.4032 0 0 0 784057.1195 805320.027 0 0 0 2622507.007 0 0 0 0 0 0 0 0 0 0 0 0 0 1510705.546 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4836178.362 2862595.412 0 455700.0465 0 0 0 0 - - - - - 194.1638 35.1 4 194.6391_79.4 556491.0595 1974913.141 1055562.863 5239630.892 577027.9947 553430.6803 414016.6906 493520.0429 620448.9816 647422.4315 701813.9058 972732.3488 539368.1811 580647.0931 547664.1714 902245.8719 687680.328 418365.4398 615691.2926 599713.6743 576835.9111 739815.2014 379495.9569 712242.8242 557593.2533 569085.682 743870.1084 532821.1421 845488.6065 785696.6873 744971.3495 566095.4286 562231.4618 756506.2729 671379.9026 928848.1127 650463.5642 957551.2676 456149.498 721775.3525 848164.2468 834810.6273 619309.0571 776539.5604 544734.5158 560846.4782 1366413.728 1425750.782 771542.7197 1378643.291 0 5702521.046 157518.2263 0 559190.6574 116467.3769 381458.1383 406158.5107 294684.9287 1055804.354 596748.7425 973236.1465 1861747.146 1342992.069 940021.0506 558440.6147 160236.753 1021467.218 1127254.236 1273952.605 776728.7434 297997.3652 0 0 813074.0578 927402.6409 570862.4406 428697.5958 356574.0356 842195.6748 648531.1753 490560.9956 1157344.407 1686074.598 856947.0183 3241753.103 914529.4285 460646.2387 493666.263 1174072.929 348205.6158 837112.4722 251924.9347 302089.332 450938.781 0 0 0 2299599.802 0 0 0 1007223.397 152851.6184 1308725.968 190280.6443 1091798.357 267254.0165 511232.806 945911.8356 1616630.499 387152.9351 920137.973 946027.3816 747034.2493 404727.762 406104.8498 1005783.213 715557.6185 1048916.19 0 0 1063639.041 883936.9687 2290927.146 848335.3841 1282767.942 432980.146 2815720.641 2684387.792 821210.0668 611466.8161 1667486.525 194197.3786 2669349.457 200456.5818 304761.9133 791354.2352 656183.5231 199309.0086 0 661201.2967 0 0 2345954.66 430474.7243 0 0 0 0 281093.1591 180626.078 185452.187 243745.5147 606561.8606 593058.3687 779494.6773 1708985.035 733701.9681 792695.2543 700388.3479 1426556.773 4019339.367 7002163.839 0 773757.3204 533515.3296 0 0 781983.5856 1007786.804 1794272.829 217820.012 647655.1343 1455008.235 1338013.521 854816.3238 689711.7272 1436644.087 647720.2234 1332267.652 929466.5509 616086.4036 600964.1951 898967.7854 112376.6163 216169.7521 837285.0662 0 1787941.409 489277.2494 - - - - - 194.6391 79.4 4 194.8424_236.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269906.6616 0 668836.1978 0 0 0 0 0 0 0 0 0 0 0 0 619649.2375 709055.513 0 184474.4975 0 0 596935.243 0 0 600672.3533 482427.1399 0 591101.135 700323.9886 0 722265.7365 357492.8786 477804.266 551605.1934 384786.9917 491680.5108 465211.6741 913379.2154 903041.3849 587524.937 801062.0722 648868.9957 378777.3882 613567.878 491459.4428 560996.939 677376.0001 727900.8169 655407.4059 381326.7964 714883.3237 613576.1639 303956.6312 303347.1198 380360.991 252483.575 501919.0762 323140.9344 364505.5123 675330.5175 597809.75 695392.6337 340783.5615 669658.5344 395417.0324 511994.6646 0 0 705884.5382 0 0 0 0 268007.9538 839537.3059 1078963.012 566414.2954 323759.9161 667126.903 510799.3959 631664.2733 601910.2746 795723.7375 623272.289 411048.9769 372085.0145 630303.5398 225905.2888 500831.1888 501753.9809 234283.5302 441797.7807 0 458830.588 112627.7928 610583.7142 688090.922 446042.3312 335902.4384 652832.0542 306411.2045 405309.3785 494032.102 492104.6099 392860.8469 360539.7287 135840.133 252303.9483 662229.3465 541018.0641 788536.4934 1183045.905 948888.8375 588027.5247 388488.8239 495925.2997 270200.435 0 664313.941 599655.4136 447310.0781 322308.9955 0 0 0 366022.1337 760863.5959 662789.9155 749939.313 539354.2369 558167.5229 0 827068.2855 301080.9379 469219.605 110486.4788 390478.0603 582435.458 0 617338.5368 301629.9277 507149.9604 0 238194.8778 466621.78 0 494672.0228 316339.924 280411.2356 0 708758.2708 - - - - - 194.8424 236.9 4 194.8601_166 0 2048473.633 1597571.791 1760878.568 589890.646 688790.4612 1099026.353 844816.894 1158461.327 1152333.634 1266141.713 1256607.444 1146101.323 1022950.552 1116150.172 1735485.317 1886705.052 1860006.338 1515192.518 1136964.017 1119334.369 1093692.584 957958.3687 1259636.839 1072191.158 1043989.829 1389225.04 1261927.804 1044509.199 3118197.889 1444390.079 1171594.545 1383216.435 1224451.094 1109295.068 1297354.116 1397622.589 1435746.387 1356042.694 1144727.487 1717890.055 1886088.764 1327168.786 1549374.837 1314277.728 1313812.791 1778678.419 2165825.167 2680387.311 1201841.357 1309774.304 1225195.933 1335468.475 1908415.757 1408878.086 1876237.064 1211773.369 1706421.238 1757794.104 2207141.155 2241391.303 1742968.59 1689993.265 1515944.029 1251524.964 1236679.264 1732553.452 1024701.931 1562967.751 1360396.239 2051215.544 1306526.323 2006350.751 2119027.485 1944377.706 1424795.008 1790165.913 1196245.707 1395212.949 523614.622 1214323.575 867465.5533 848558.363 1139013.421 1529083.985 1676228.543 1553173.679 1792618.216 1720916.369 1197981.395 2006091.356 1537670.914 1215630.64 1047418.618 214921.8866 839497.7284 1719953.481 2098764.2 1371169.575 1459523.83 1644854.857 1841944.528 748045.2315 1977650.25 1818814.77 1653856.025 1668937.612 2336108.234 1669322.825 312233.9474 888106.0216 875018.8182 712694.2272 489232.7187 955140.788 1314286.983 1168229.146 1382928.604 1656572.2 1579086.507 1912685.135 1927307.4 1738426.856 2074066.958 2728366.528 1522343.256 1563806.138 1229631.621 1231614.811 788271.8039 495970.0848 1311815.522 2015882.825 1794702.68 1511128.079 1450587.122 1866327.193 1532358.405 1624508.05 1664492.224 1032866.178 331769.0283 1091347.133 1425629.34 1225763.28 600438.7826 776217.3472 1357091.138 2060862.219 2173288.344 1491138.175 2671245.904 2312821.426 2288215.933 1658755.927 1468232.505 1389296.772 1116498.904 1330926.682 1276153.681 1378518.959 1435138.579 823940.1974 542194.518 1331957.813 1129507.932 1921128.529 1933464.513 2191338.282 848903.7773 804431.0079 0 640627.1747 1123079.388 1220635.623 1627850.88 1506140.222 1560041.945 2226128.074 1311864.211 1319221.406 1741636.943 1169826.106 967239.3209 975481.6428 1039673.706 1014045.786 1579485.452 2369497.232 2191138.663 1756670.644 - - - - - 194.8601 166 4 194.9191_239 0 0 0 0 0 0 0 0 0 828740.212 0 0 0 0 922120.6534 0 367504.4003 1606694.468 634291.9178 0 810867.0542 0 1245762.307 0 0 0 1298846.74 1210974.821 0 872083.6558 844441.3875 0 706815.4082 0 896650.3674 730470.1586 860489.6361 989370.7037 0 580214.367 697443.1994 1773941.058 951300.9467 743232.1893 628424.2353 0 0 0 0 850253.5662 325967.9458 0 855627.9304 823153.7382 435899.3342 1348413.515 0 623676.2688 1125492.737 799839.6065 1352817.003 1036058.814 373413.0979 0 913536.802 792032.4152 412012.5193 700261.0098 2600850.54 0 1319523.052 1106845.163 1232823.368 1223764.189 728573.4581 1362477.367 1310716.484 1878846.919 1663892.035 1342698.575 1433436.772 423842.6408 1024295.126 774010.4257 687708.1141 858648.2038 1226289.285 1509094.517 1239325.67 482060.1011 921545.3449 936291.5783 403767.1525 373087.0806 446886.3217 12256.4801 880660.7268 459317.1216 514521.8051 337562.5138 862553.0157 665902.9638 386189.2198 1871871.529 945349.1001 698249.5043 465493.5396 699709.9629 694439.7152 1171719.587 1207778.04 1381661.912 567823.3683 573334.0194 1974848.496 2049215.082 1138244.067 561405.8076 603551.2296 630642.603 1397889.591 1407924.145 372143.2099 1001680.102 792990.064 934570.2712 1262693.234 1194109.343 979898.0085 1444953.083 1168896.547 1565129.396 1549236.153 1703451.884 738431.4833 1403213.656 1349284.619 1106984.813 557281.0988 688605.8648 559953.3329 505163.8111 951255.3968 1242604.315 1373796.016 1052217.624 235015.826 404217.5774 1881071.332 1890973.379 608164.4964 1836133.393 2426556.695 1284445.817 960396.4202 788575.247 319408.606 461076.0784 1426877.711 1048046.124 469681.9202 453296.8111 389376.1236 568119.7846 0 488691.9693 900721.2929 1866538.899 2071991.136 770291.5726 730227.6923 1047472.227 1605814.801 702466.5846 671234.213 444865.52 542029.2517 934451.9754 393868.5525 652955.7664 524805.37 1003980.938 936444.6412 912032.5248 1110943.032 828266.2104 1161920.831 566991.4496 895586.7151 774026.5503 1483519.839 C07099;C12831 236-Trichlorohydroquinone;346-Trichlorocatechol M+H-H2O;M+H-H2O Multiple NA;NA 194.9191 239 4;4 194.9456_48.5 0 0 0 0 2622351.671 289796.2213 0 369083.4546 1564783.446 551712.3929 951077.8672 464802.2104 775005.6222 2800149.467 588365.003 301778.3792 550197.3726 1725837.952 1591685.128 0 421757.605 708214.7873 273898.5822 2105817.413 802081.0683 925321.5162 1433780.534 685980.5561 475849.5686 0 3964334.721 4235632.635 763906.3866 631172.3828 185534.3228 1387274.249 431574.513 989530.5712 0 1120483.117 474080.7019 1354274.207 399892.0556 832780.3742 1452984.725 1346666.872 0 0 0 0 0 0 383432.8988 311362.6434 2241168.029 0 0 0 319245.3961 2659028.662 0 1501865.527 1786321.667 0 1327091.795 977564.7983 0 2908034.252 993752.4277 686801.1036 0 1129179.278 1103942.116 136281.5471 236595.5463 385081.5576 341930.9925 0 0 1114690.195 0 0 302436.6417 3325117.154 0 4049714.577 0 0 662272.5984 548013.3432 0 0 697171.829 636712.722 0 0 0 0 0 0 261090.1622 182500.8401 2244511.271 568800.6213 4191489.487 0 1439266.782 149854.3641 0 1676403.783 2736626.109 0 888275.325 1692456.43 0 2645429.97 1922222.957 458684.96 133811.2087 1005776.761 351157.0606 1424778.221 0 648553.6614 908250.6775 2890877.638 0 978159.7629 2804142.677 768955.0953 493169.7929 246027.877 888998.5812 0 786857.5266 126844.0084 0 0 92805.83563 1389327.626 773448.4262 706298.3289 0 0 0 0 0 0 583263.514 533310.0387 675522.7424 0 902757.4301 0 776586.1924 701779.5704 1629536.052 0 0 667498.8536 1044368.933 1201709.769 2453119.685 5258971.507 0 727212.9176 906249.6498 0 734452.6864 750286.2165 1047937.12 0 735151.8877 810394.1192 795406.447 3963770.45 865145.4948 918552.9764 700704.7765 646590.1755 727404.5582 2334349.332 717715.5766 716732.5865 921528.455 790197.0358 793261.9084 0 0 0 0 - - - - - 194.9456 48.5 4 194.9587_66.9 0 2565866.998 0 0 0 0 283065.8517 0 0 959164.1878 1202840.077 164391.7908 0 0 686643.831 511935.9839 754101.9119 491829.6179 472432.8354 308477.7348 457478.4138 0 390367.763 0 0 0 0 521612.9036 0 0 0 0 258563.5442 0 0 0 0 298735.787 0 0 498118.5319 718368.9626 618157.9787 108551.4531 0 1860628.909 0 0 0 0 0 0 152092.3395 261049.1111 0 307339.6929 0 0 1618691.432 0 0 0 1314343.155 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 475650.5475 0 0 0 0 0 0 0 1673033.547 0 0 100156.2414 0 0 686870.1451 0 0 0 0 0 0 1210929.325 334903.7618 0 391401.8741 0 371889.6097 0 0 0 397193.2096 844908.8074 0 0 0 734212.7936 575221.0151 0 0 0 611887.1264 1556201.126 415345.0705 0 90402.99545 0 0 283737.1033 0 245599.1458 330724.8988 0 0 0 0 0 415288.6523 0 0 0 0 518552.1727 0 686988.6706 0 0 0 0 0 405247.365 0 0 381736.6339 0 0 0 0 0 0 0 240699.9241 503360.7787 0 394004.1933 372960.2095 514177.8601 0 264830.7245 393927.807 0 738067.4607 0 934911.8974 1726588.309 0 0 0 286121.3338 0 0 0 0 C12105 Thiotropocin M+H-H2O Unique NA 194.9587 66.9 4 194.9751_15 444382.6058 230235.2463 44936.12208 102980.7267 99572.34685 246454.5482 148745.5745 143441.4267 110817.2903 143736.1942 100163.9665 106735.99 115717.8526 122758.5022 136228.5862 154666.7746 115680.3292 113779.7665 87732.86519 96592.56816 144880.2425 219819.571 82154.37927 100138.9509 125554.833 93379.72717 74305.30782 133054.1025 122514.1829 104018.8754 94351.58447 90173.97394 121091.2104 72981.56397 96941.53623 106793.9429 192566.7078 175463.9371 84121.85872 103235.8861 97306.76445 83496.46792 92362.4248 111947.58 102721.398 42957.3856 77421.42171 19160.01494 0 125430.3634 140450.9141 145615.564 68227.61236 180139.5389 221669.0008 143289.263 59560.42354 205695.3129 168731.3394 118840.1997 71653.67129 112221.2028 109108.0166 335398.4522 146030.6827 124752.0634 198864.8712 163746.2334 122064.6296 75967.22549 85424.16241 236014.1144 92783.01144 88110.36929 106658.2025 108737.0681 111705.4739 79343.79735 183881.7425 108222.1573 55369.15555 84405.79226 87970.08778 136322.2206 105704.0428 109094.5201 76886.62151 107649.5797 102835.4291 84635.23229 89483.32857 106627.9376 102157.3336 142075.3985 57586.66677 0 36187.80617 97439.56224 68356.74253 145683.4382 107264.4083 183788.4353 108047.0861 111118.8372 94903.76709 143878.699 112686.4702 109740.7371 149514.5866 101262.6131 109044.8548 117843.8438 370854.0003 120869.7932 113381.8464 109245.0159 116304.2991 123697.0998 111121.6207 200663.2018 102932.9837 86927.4375 84518.41946 106007.7714 110717.2498 106741.3578 109969.2396 114692.3826 105894.9119 90551.84563 93524.90792 114733.6295 124061.236 73061.66611 109508.439 103166.8002 121290.3591 106717.0652 108102.2506 98179.22187 131483.6433 114218.4235 81952.51158 97118.44418 69601.4862 76504.16245 71941.26303 79567.27499 99858.56924 120641.1847 87496.71007 101863.6083 96957.53154 85439.00519 101112.6955 368178.7331 123180.3572 106531.8394 113482.0298 121854.8772 185908.0771 79935.93579 132278.2941 87667.2794 165441.4566 106815.2155 162674.6318 135149.0914 106694.9336 117376.9227 124111.3531 134678.8366 108379.5605 139094.6114 85566.7623 130200.882 133883.0729 101477.279 123857.198 124563.5997 67749.40286 112569.7218 127039.913 97913.67116 131936.8157 114719.1671 103750.0643 65048.49531 45153.72378 47835.94346 88769.52423 - - - - - 194.9751 15 4 194.9752_283.6 3526046.639 1108189.236 586476.8016 0 1566477.962 2156024.714 2119568.582 1636023.427 1230279.965 2256960.077 1817947.969 1649530.222 1595911.308 2282778.709 2306238.657 1686079.775 2547943.748 1778652.103 1535787.748 2059214.118 1879721.602 2201774.75 1743065.767 1965247.44 2098596.155 2205270.944 2274570.725 2289464.341 1807717.34 2084723.483 2122565.878 1781460.046 2416519.515 1730265.628 2001387.054 2026919.844 2089332.09 2240118.832 1336848.783 1747731.821 1987638.758 1702025.847 1926189.45 2509768.661 1800345.13 1888217.101 282991.3839 0 0 451337.6672 507630.0466 308156.428 1637822.129 2387221.136 2791842.387 2856536.942 2356237.423 2731737.183 2256951.295 2457628.566 2283615.962 2046843.243 2049419.745 2055575.563 2783373.838 2376522.048 2175372.603 2487240.459 2009945.818 2181261.898 2339141.787 1914188.109 1436025.463 2234171.672 1340581.047 1946395.075 2156002.753 1919719.748 2239470.491 1658586.495 1365185.75 2230934.537 1836674.319 2507673.305 2125244.639 1456634.042 1858885.819 2028540.516 1910527.976 2143515.039 2012697.022 2071013.599 2339335.059 2115869.225 210444.6765 121941.2039 399971.3181 188594.5056 261670.6723 149571.9475 1466515.31 2205673.453 1681465.316 2327002.515 2451288.487 2729367.298 2074495.667 1720811.809 2122904.341 2076219.075 2226837.712 2487722.474 1981752.259 2584667.578 2027311.395 2443140.968 1513886.299 2006405.92 1673733.817 1889679.288 1683317.935 2242285.423 2355493.171 1621338.554 2175852.114 1566214.955 2224816.21 2163123.64 2398600.59 2091783.257 2587078.53 2461258.779 1809420.128 2318926.334 2357067.715 2401245.213 1938911.268 1751466.645 1796987.564 1592626.238 2362950.963 2274378.677 455076.4326 125955.6074 268415.8063 438849.924 162710.5803 204133.0162 1725951.338 2318369.939 1794990.478 2636262.173 2229145.015 1895160.814 1952131.072 2033951.273 2509098.618 2621766.342 2641206.639 1959612.888 2561161.086 1771681.282 767695.0549 1633545.744 2290021.595 2138661.146 2023614.002 2162739.406 1907564.267 2711489.754 2390848.724 2415935.936 1735584.663 2006255.23 2115250.906 2456317.609 2378888.745 2433269.633 1830381.654 1976401.317 1767104.695 1503341.111 2267168.973 2066964.899 2012439.18 1955365.632 2105753.805 271771.7479 167265.0872 305940.0931 751721.7217 - - - - - 194.9752 283.6 4 194.9821_49.2 0 0 0 0 0 0 242140.5178 631478.1646 667121.1215 237034.6978 469964.4751 596151.7814 1082000.091 0 606048.3757 1163493.673 715390.6622 998603.7067 1120231.558 610519.2149 1532800.701 0 633756.5173 1422033.527 0 0 1140753.232 1105598.887 792030.8269 5532871.665 757304.2836 1123494.467 772945.6511 2019879.553 2104814.804 1726830.113 0 1957757.47 663777.5412 1230283.69 632590.7561 933002.3683 1113803.217 810308.6787 0 0 0 0 0 0 0 0 0 0 0 0 590710.8481 0 626003.3497 3048792.844 845245.3663 0 2209407.292 0 1873500.626 668630.1907 709198.9849 903165.2665 1456050.987 1178531.117 541455.9401 0 0 0 4658284.031 951680.9228 1680009.021 1525375.001 0 793789.0079 753542.5941 1377428.707 336468.8807 668849.187 906230.4742 917704.9931 1195057.003 290826.486 0 885934.2194 1153052.319 437425.0821 0 0 0 0 0 0 0 0 0 0 541608.8085 1238449.889 1233312.757 0 773431.0424 3051088.588 0 0 3937272.82 633673.5851 352481.4227 870283.5385 1207514.393 1610642.3 649478.9438 518471.1011 535414.7941 494011.8755 0 0 649943.7193 2000042.706 710289.3973 797733.3481 551038.631 1086180.064 822927.3047 716050.8846 551000.066 1696844.854 1318660.896 613106.771 1748895.719 557594.6916 492353.2454 1539630.722 3209475.796 373727.7797 0 0 0 0 0 0 0 0 0 0 566383.1685 827684.3656 791426.855 578766.5377 927076.62 504710.3409 2702500.855 905150.7445 652693.0524 837990.63 0 738539.1839 0 5339550.545 0 759703.1564 0 0 0 1353668.105 492680.2667 1195823.657 589550.5513 505313.5562 618940.6479 0 886355.4506 663850.7662 1993534.084 0 2186987.295 2979939.961 923014.4864 1236457.472 1250413.889 0 0 0 0 0 0 - - - - - 194.9821 49.2 4 195.009_280.1 948819.8583 608324.1346 798103.8232 0 569364.1774 459356.6288 937903.3811 1188960.59 1550120.484 1006306.229 1017236.157 1411595.241 1184964.126 964517.1244 377047.7213 785822.0526 633684.4739 968315.2446 1458139.21 1425191.19 1236786.822 1337469.289 1012225.475 1664021.778 1765097.997 659667.9689 1535982.575 576517.7521 483933.8656 595764.4141 583703.1204 1392167.844 1185940.681 600125.0375 1133433.688 1014432.689 653031.1636 1795956.439 1510642.045 1449914.922 952173.6008 459267.1174 743293.3788 794143.6776 732610.2182 942244.4392 0 85751.4715 0 85865.71899 376408.9807 606658.7083 1005493.959 1290082.923 1424335.418 501567.745 613121.062 1033218.23 1047387.682 1328539.087 1234580.205 1608418.014 1835903.183 732034.1743 1590090.921 1922095.631 1454009.682 1512395.629 1372566.29 1227767.001 877259.4497 1224371.363 399597.5117 1335448.71 1128650.813 1037547.104 1030546.866 735879.3392 450915.3396 495628.4421 563066.1986 0 449437.447 750023.961 668533.1651 1071769.846 1225768.315 1028352.762 1234799.486 1138582.973 1216143.471 943048.0806 1035851.543 628786.1427 375240.3395 604323.0383 659910.889 341707.8764 318758.8681 572422.5251 853494.4517 925298.4084 1062120.47 1426251.356 890887.1503 1081556.16 1181893.199 1365325.314 1305756.701 477714.7074 994855.3204 1311353.459 1131622.776 0 523837.1704 719781.5326 711378.1185 1093810.852 808741.0263 1333245.806 995126.2041 883181.1543 1387466.401 1392760.673 891369.1513 1618516.86 1026665.665 1259962.738 651642.2452 281616.1995 714212.2929 626043.3066 1008657.489 1325992.143 1502721.392 1104271.262 1286710.568 1255101.021 1037359.981 1633138.129 936406.7896 644395.0316 344360.8166 0 294772.7623 162149.3928 0 0 654927.7445 1154738.282 1789189.665 1246035.204 1216921.337 1132773.323 1448036.175 696030.9191 697176.9676 0 675395.4294 658403.474 1133671.634 1186734.473 1270776.617 1527617.993 0 828812.679 886260.6753 1408655.514 1258861.948 720633.1128 306211.6577 812141.5114 766507.3428 501151.3292 799827.9747 1063261.909 1410574.947 1077770.936 1579868.276 1041584.124 1739829.648 829447.3729 594056.954 0 1134223.22 587914.8752 478544.2655 492921.2188 0 313355.5364 814897.5859 C01346;C06677 dUDP;2-Deoxyuridine 5-diphosphate;Toluene-4-sulfonate;Tosylate M+2H;M+Na Multiple InChIKey=QHWZTVCCBMIIKE-SHYZEUOFSA-N;InChIKey=JOXIMZWYDAKGHI-UHFFFAOYSA-N 195.009 280.1 4;4 195.021_129.8 1293754.41 188514.4976 512128.115 572722.7737 0 0 0 0 0 0 0 0 1556238.961 0 0 0 0 0 0 0 0 0 1439297.562 0 0 0 1588807.034 0 0 0 0 0 976273.6904 0 0 0 0 0 0 0 2258595.318 0 0 0 0 0 255402.6678 335825.6885 0 231718.0568 3956443.905 3935229.751 577831.3124 898447.2848 1355493.942 0 322045.8836 0 0 407090.3998 0 794934.4124 0 0 0 0 0 0 0 0 1389640.133 0 453007.4125 0 0 0 2000440.418 0 0 69615.62246 1318896.207 0 0 0 0 0 0 0 49837.34287 0 0 0 0 86130.70874 2103779.456 2234466.8 0 356303.1158 674564.6685 639131.7698 365999.1089 810202.3531 0 0 0 816099.8978 0 0 1009892.648 1652858.709 280583.5506 765372.2468 0 0 0 0 2160323.257 0 0 0 442217.4779 1154447.145 0 0 0 1225500.834 1719925.036 1619643.106 0 0 1351863.455 2103051.983 0 0 0 0 0 0 1367788.36 0 0 1064287.691 330151.2708 324639.5904 0 576497.0263 1009608.274 1016026.845 1408203.993 190944.4404 0 0 249457.3824 3279259.325 0 0 0 0 0 0 0 1051903.992 1335479.766 0 0 0 0 335503.2863 467582.1293 0 1433513.797 0 288535.826 1645932.092 0 0 0 0 0 0 0 0 0 0 223782.0188 656637.1798 0 897393.1869 1178038.866 479497.2737 169556.2573 C07458;C07504 Sulfanilamide;Sulfamine;Prontosil album;Zonisamide M+Na;M+H-H2O Multiple InChIKey=FDDDEECHVMSUSB-UHFFFAOYSA-N;InChIKey=UBQNRHZMVUUOMG-UHFFFAOYSA-N 195.021 129.8 4;4 195.0256_191.6 824056.3175 516531.8946 584320.6614 246139.5883 487912.8482 525623.669 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 900583.0491 743443.0864 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 644822.2702 496120.4753 640871.8368 550601.8654 889672.167 0 844207.1412 904857.8137 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 535313.0506 564595.6531 0 391282.7978 0 226371.7882 366442.8167 71296.73061 0 0 0 0 0 2382471.613 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2250010.567 0 440729.4447 224346.8143 144206.1933 0 0 0 442436.3408 454680.3838 0 0 1203874.758 0 0 0 0 0 0 0 0 0 407077.7436 2051672.122 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 542934.504 475741.6765 464316.9209 462809.9293 0 4428915.163 - - - - - 195.0256 191.6 4 195.0316_155.2 495398.9835 894517.7205 725681.4543 1272992.842 1445113.202 0 252551.0061 786674.7318 0 1403517.618 1349741.938 829680.0135 1375019.136 1044988.634 823378.6773 0 0 646028.4714 1162325.005 1371855.584 1593646.663 0 1151939.396 1226574.626 0 954894.1697 1215817.483 1418762.283 979532.8602 0 637237.3987 954198.55 1232630.544 0 1383977.084 1286868.815 0 0 1142273.069 1077876.148 945838.2289 0 1066173.012 1145106.094 0 0 2006092.309 1606784.522 2149625.113 1128026.68 1390037.993 521351.286 1098274.066 597290.2601 1128339.567 1430739.859 1063859.722 1511776.882 1336360.644 1550353.485 1068060.374 1144386.151 1801852.941 1739180.987 671663.3638 974267.1039 1355589.202 1538395.962 1611674.32 785858.1596 1267758.368 1122248.317 853731.6811 758185.2393 876755.0714 1131015.971 781065.4623 1179740.591 1140933.988 720917.2364 1173161.352 1009302.019 1075408.554 1104300.012 1427577.619 1003298.858 1515182.758 964364.1576 1037055.493 1127183.105 1177929.65 1110220.107 1260099.453 445217.4751 1573497.078 1446744.461 1384283.67 1724133.694 999638.1248 1023122.033 746575.4703 927534.4175 1185349.049 1075092.116 1756932.381 686104.5324 1285342.599 926799.5114 1361088.139 1111111.468 968573.1617 1277811.368 1036855.202 1409739.467 1061972.602 1220388.266 1377524.656 1250727.665 1252371.084 1291636.789 1156985.489 855123.591 1394827.647 1208574.106 1500721.075 1054631.521 1256265.152 1359020.437 936532.7353 2171421.362 1085401.432 846396.5812 1002676.619 1450038.634 442288.9272 682355.2657 953026.0832 909037.2049 1222187.774 1298103.028 925188.0118 924939.6696 1212008.079 1149631.368 1022723.829 838231.8797 1418529.409 1372990.083 324968.5623 494495.8962 1612094.365 1124889.07 948307.3772 1281936.81 952758.017 1206085.786 1534978.223 1738648.025 994965.6127 1165730.414 1338979.998 1405699.824 1255464.404 1185113.235 996101.1887 1251454.283 1093070.972 479172.4379 1022049.366 1211078.457 1243040.49 1326700.777 1106703.566 1265159.223 1375020.711 1266263.74 1432568.621 1524188.925 1190857.78 794262.7776 1059109.371 1017838.493 0 348457.3349 973200.2794 788587.7383 1115444.055 1608165.681 2021887.313 1161225.23 685861.2889 - - - - - 195.0316 155.2 4 195.0336_65.5 0 0 0 0 817561.2802 759044.3391 866515.1276 0 1062413.922 974723.5408 0 3076026.309 0 1254363.436 900272.2508 1472298.545 1415684.374 1090928.113 820527.7498 0 788274.5646 1816734.064 400523.5607 1049757.773 1199471.622 787534.2781 893984.3999 1094760.863 1399831.655 3880509.66 989074.688 1401314.89 1277015.671 1376037.197 1692373.771 2719778.739 0 1251308.239 1457134.502 786594.9453 1316731.021 1901774.29 1367254.613 816746.4622 1818763.715 753983.0036 0 0 0 0 527410.475 1326205.431 1361828.62 838074.4515 0 1122529.422 897966.2535 1934586.947 0 904662.9328 3140795.622 1312456.155 2816890.041 957836.1382 0 0 1296152.087 1206267.929 0 0 1469134.149 1673030.522 422751.6939 165462.4665 2302552.199 1050390.392 1410683.17 1268599.219 1980309.71 0 1264703.662 0 0 1458348.946 1601619.765 1216039.221 1524383.302 1069982.288 1410919.019 1208913.01 1179464.774 1284233.38 239918.7716 889318.4607 1110772.712 528968.9836 0 0 0 0 566586.1558 305965.9771 1314487.765 0 0 3220737.287 0 0 2058942.291 0 1013857.237 0 1188096.347 0 0 1321111.21 0 0 1587351.187 0 503701.8279 709521.5902 0 1155841.327 0 947371.1783 1543344.321 1479703.087 2278803.208 0 1028799.346 0 0 997680.3783 0 0 0 1644514.24 1472675.125 1580269.011 667887.7864 756996.217 0 1017510.749 0 0 0 0 433653.2346 303270.6705 1219444.685 660296.2702 1123405.054 939062.016 1479878.775 1111398.561 2208548.432 0 0 1392816.761 1514455.006 1491915.376 1611004.988 3470684.388 0 983607.9386 1201656.157 622151.0024 513759.6023 1256838.592 1057768.383 952020.8353 1289548.139 1066595.165 1561166.912 1590818.216 958893.1296 0 1621306.607 1377796.668 1572117.555 928903.0754 1072215.686 1559697.413 1449633.62 1282129.158 353859.5136 0 0 0 0 - - - - - 195.0336 65.5 4 195.038_31.1 862400.8016 1113166.774 0 219138.427 342557.9574 1545899.388 0 717082.196 0 0 1466926.887 0 2117010.227 0 0 0 0 0 0 1006329.481 0 0 891914.1968 0 0 192464.5919 0 0 0 0 0 0 718885.1981 1369483.538 0 0 594246.7912 0 0 0 0 0 0 0 179071.751 144659.3031 2818322.205 1945356.522 1016339.506 509113.3159 0 0 2341116.909 705797.6034 0 775704.3832 0 0 0 0 0 0 0 0 429910.9333 0 0 0 0 0 0 809658.7509 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2237336.17 0 0 0 267555.5764 344650.3901 0 3152847.108 0 594535.2837 0 0 3178485.909 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1163993.079 0 0 1098179.077 0 0 0 0 0 0 0 0 0 0 0 0 1409774.5 0 0 0 728218.3417 1641433.966 0 0 401252.7501 675968.6244 1191693.185 0 331527.7331 732989.219 0 0 0 0 0 0 0 1128682.215 1038669.256 0 0 0 0 0 0 2920499.695 0 914977.1177 349067.0229 0 0 0 0 0 0 0 0 1344933.575 0 830760.9944 0 0 0 0 0 305191.8086 320699.6765 2075001.088 0 687492.5834 594269.3322 C02362;C05565;C05840;C13739 2-Oxosuccinamate;2-Oxosuccinamic acid;gamma-Aminooxaloacetate;Oxaloacetamide;Hydantoin-5-propionate;Hydantoin-propionate;Iminoaspartate;Iminoaspartic acid;Iminosuccinate;(R)-AMAA;(R)-2-Amino-2-(3-hydroxy-5-methyl-4-isoxazolyl)acetic acid M+ACN+Na;M+Na;M+ACN+Na;M+Na Multiple NA;InChIKey=VWFWNXQAMGDPGG-UHFFFAOYSA-N;InChIKey=NMUOATVLLQEYHI-UHFFFAOYSA-N;NA 195.038 31.1 4;4;4;4 195.0476_133.6 0 0 0 0 0 1183108.501 0 0 2804080.333 1567284.494 1039559.689 1041042.937 1104971.276 0 1680143.161 1344379.963 443029.6712 0 905797.7852 0 1440933.696 0 460360.9823 547564.6764 761684.071 1624394 413720.0041 1279071.54 1260846.754 481984.1319 0 1106893.761 901440.2849 0 1445466.339 1392285.491 817473.1023 1386840.162 0 460179.2608 485787.5198 1804198.03 1774053.313 2381402.933 1308586.483 1720430.597 0 0 0 0 0 0 0 1942189.401 1583424.242 0 1706347.637 0 1869964.773 649521.0244 0 0 538885.6456 0 3103657.223 0 1471718.662 989916.2405 1245932.115 1057281.594 2374187.741 1177973.06 617542.3573 1070864.644 770927.4562 596255.8344 930338.6356 366174.2696 1939137.631 722859.224 4871461.967 669546.7468 1531581.441 1086402.863 1065402.53 1160267.025 1095575.142 916768.9306 1289568.98 1750146.671 747792.9586 1212566.162 1367224.246 1266540.661 0 0 0 0 0 0 763896.4871 366840.8668 1120336.778 777375.3161 801287.5018 2468754.481 0 600428.1572 2261847.137 1918192.828 973723.5218 1287796.899 1413714.458 1201730.055 1721459.452 667427.5891 1623087.802 1398502.367 658065.1864 1386705.076 1188874.407 0 326298.4489 1266339.643 3052588.05 816316.3608 1204239.573 1023789.052 4124015.522 2123260.978 1287389.589 1356818.947 2781606.691 1035959.107 2324745.412 0 1135042.691 1173566.5 1201545.678 1385939.508 471839.797 539107.0152 0 0 0 0 0 0 1275144.439 676872.7597 1554923.928 0 1151163.96 1102839.836 1146332.676 1300841.505 1599014.222 1576587.737 1104731.484 1380204.436 1027687.67 744176.7849 1043507.556 1013976.049 0 2086609.881 1516960.615 783826.4092 978854.5942 1232742.211 915425.3743 1112312.613 2588095.67 2623278.801 1800970.423 3104691.57 900238.0433 1457009.568 1296372.254 455022.7996 3556693.677 1754009.94 1599705.695 545738.6209 1583442.293 430403.5584 957473.3413 0 0 0 0 C19137 Bisthiosemi M+H Unique NA 195.0476 133.6 3 195.0634_117.7 0 0 11717577.07 9905899.164 1760643.102 2055457.022 12299849.58 0 0 1829224.221 1290790.41 1230097.051 0 1384018.316 0 1425345.25 0 0 0 0 0 2063460.47 0 0 3076749.949 3585057.445 0 1790811.485 1550560.161 4603571.415 0 0 1584253.058 1351414.258 0 2578338.634 3620753.833 1599598.039 0 0 0 2686688.856 2735654.101 2075248.399 4026710.571 3760229.815 11231891.84 10308810.57 17455954.35 8979568.987 5092324.918 4414852.733 4618100.241 8388743.399 8906086.182 9781436.732 11470736.21 11154436.92 0 0 6180762.01 0 5782241.227 0 0 3974231.712 0 3011134.219 0 0 4530792.062 0 3088125.358 2506024.27 0 8250034.703 0 0 0 0 0 0 307448.694 5368804.921 0 0 0 0 0 0 6622288.051 10751806.08 1948083.333 9487710.817 1031987.636 1131141.987 3837869.591 4664448.187 3831698.926 3580010.466 4857878.63 4124740.77 10142433.69 5494810.581 2507944.759 5481249.414 0 0 7956783.604 2276395.023 0 713271.9931 2497566.314 1547115.708 8720770.604 936724.0957 0 6332053.848 1597002.48 2609963.645 4880073.825 4167548.185 3530686.297 5362432.124 0 2692785.553 5853273.491 1823136.205 3566057.224 0 2853819.175 1551890.841 10985165.48 0 5316397.957 1639662.779 6269369.092 6838392.994 8381462.563 4093559.66 7923309.801 7580111.766 3339961.938 3197512.72 4483963.194 3756292.639 3158496.862 2919491.816 2900686.541 3137784.98 2151206.191 3883993.404 4548296.211 3481237.891 5633701.511 5367997.212 0 2925091.508 8252696.754 2400636.386 13285275 9626332.001 7256490.401 1062368.885 915443.375 7344748 7637094.3 3083172.794 1893231.852 7285156.185 10909765.06 4553240.251 4097311.44 2981599.047 4393781.408 9978860.217 2731598.867 0 0 3200885.042 5222124.176 2781569.588 5120109.014 6093370.811 1535682.792 7725714.4 6472828.271 2957695.138 2808495.597 4225556.025 2306595.945 C00779;C01494;C02379;C09974;C10470;C10477;C11233;C12204;C16982 Scytalone;34-Dihydro-368-trihydoroxy-1(2H)-napthalenone;Ferulate;Ferulic acid;4-Hydroxy-3-methoxycinnamic acid;3-Methoxy-4-hydroxy-trans-cinnamate;4-Hydroxy-3-methoxycinnamate;6-Hydroxymellein;248-Trihydroxy-1-tetralone;Isoferulic acid;Methyl caffeate;Dimethyl phthalate;5-Hydroxyconiferaldehyde;Kakuol;Kakoul M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=KSEBMYQBYZTDHS-HWKANZROSA-N;NA;NA;InChIKey=QURCVMIEKCOAJU-HWKANZROSA-N;NA;NA;NA;NA 195.0634 117.7 3;3;3;3;3;3;3;3;3 195.0877_32.6 189082687.9 375304452 149726341.6 149113484.5 125308329.6 121718462 26964170.1 288592718.5 116882619.7 0 152088172 13624891.52 313963242.2 0 0 111301405.9 72330766.9 0 0 416432293.3 10267742.47 283062145.9 276984778.6 29416120.28 125287304.8 119994182.1 4268100.598 0 189756104.3 0 0 0 295175858.3 432304061.7 0 0 408061973 12009966.53 84205780.7 146786821.4 0 54407026.13 30742964.27 0 101299789.2 122272351.3 149362071 150707703.3 383090835.1 309648373 175864744.6 169156147.4 153980600.6 154400539.4 17865173.94 390499584.9 38419935.42 27889695.19 13515850.93 147455666.2 14922207.99 16314817.67 11785556.49 24195573.77 322728408 17419463.63 12840659.87 13345153.49 22913591.06 109775440.1 49734860.32 533545541.8 137961302.7 140946884.8 19902951.41 52297975.75 77371556.63 83633749.78 20511083.72 79154866.95 41006239.31 663759599.2 30503525.09 88730390.71 42419402 29991339.72 11562620.26 30237994.62 29513672.1 214784406.4 45276634.33 259220556 151060707.1 147541022 145868963 150754928.9 267535892.4 260698026.7 152050836.5 154201081.4 134595382.1 133078192 97134963.3 19409923.81 423381526.4 12424365.86 220138294.7 13325265.42 13382232.62 31594639.02 13206769.53 12445651.25 24831075.98 163590791.8 155679215.7 36188892.3 91828784.94 93935395.71 56138584.34 68413600.87 138168407.1 137614776.7 190344588.9 599276796.3 16857713.22 36855620.35 29251335.57 100351933 96845717.99 18632661.93 12334901.68 33380656.85 65282329.09 12922839.49 15483745.72 12239866.87 662956230.9 199479809.7 12927680.29 34918269.41 138926319.6 138386890.4 137098915.1 135727446.7 253220412.2 223483386.6 137570015.1 134366087.5 99061158.01 99747854.8 14646687.62 7177707.716 6207832.803 17259157.5 17142910.5 16481162.89 6313171.57 722249612.2 393965058.5 19333750.84 6597754.331 8464239.572 7815442.474 7300035.576 83453348.65 286854941 128965316.9 100134070.5 96254365.62 220190699.2 8642262.315 18271516.04 42480207.84 49686999.65 6117131.124 314290796.8 35668404.44 362656466.4 98396819.16 304032051.5 98639796.97 142359835.4 163374852.2 27063182.97 80575531.98 93659049.7 99812568.24 132566486.4 132940849.8 252794351.3 219934216.2 C07481;C07481;C07481;C07481;C07481;C07481;C07481;C07481;C07481;C07481 5-O-Methyl-myo-inositol;1D-5-O-Methyl-myo-inositol;Sequoyitol;Caffeine;137-Trimethylxanthine;L-Bornesitol;()-Bornesitol;3-O-Methyl-myo-inositol;1D-3-O-Methyl-myo-inositol;O-Methyl-scyllo-inositol;1-O-Methyl-scyllo-inositol;D-Pinitol;1D-3-O-Methyl-chiro-inositol;5D-5-O-Methyl-chiro-inositol;D-Bornesitol;(-)-Bornesitol;1-O-Methyl-myo-inositol;1D-1-O-Methyl-myo-inositol;(-)-Quebrachitol;Methyl beta-D-galactoside;Methyl beta-D-galactopyranoside;4-O-Methyl-myo-inositol;1D-4-O-Methyl-myo-inositol;6-O-Methyl-myo-inositol;1D-6-O-Methyl-myo-inositol M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N;InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N;InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N;InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N;InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N;InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N;InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N;InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N;InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N;InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N 195.0877 32.6 1;1;1;1;1;1;1;1;1;1 195.101_253.6 3006373.052 3261304.347 1945426.542 3394423.1 0 2737751.132 2736692.061 2897403.576 966372.9676 3052194.856 3028632.878 2681401.316 2622277.557 3293253.002 3274634.002 1530856.76 2205543.25 3113769.167 1511035.89 2581742.092 3395999.682 3069627.017 2318286.259 2150853.548 1912198.068 2700581.418 3690994.027 2534175.353 2799400.17 2890833.339 3063988.085 2654452.543 2736336.46 2261121.31 3742893.681 2168093.522 3632222.863 3043197.902 2472744.915 3659067.275 4461967.118 2472869.461 2892978.538 3089334.507 1890740.705 2817128.236 2135502.38 1484448.945 2817603.659 1972243.149 2913575.909 1896470.118 1932400.97 2792353.8 2599619.927 2639585.711 718409.9443 2508661.763 1995316.163 2707596.424 2673776.964 2068210.082 3162714.032 1605470.067 4426991.031 3787990.506 3465713.863 2031913.959 2045117.501 2364028.113 3626741.625 2738219.443 1972487.098 3548398.656 2079719.356 2370025.394 3870161.637 1470017.093 3341142.682 2106336.47 1935887.018 2444373.545 2553369.212 2542503.4 1077509.743 3083235.464 1810422.881 3994909.909 3191495.697 3795864.689 2064882.535 2566731.58 1003792.66 1476949.727 1700261.938 2703044.57 1881557.633 2574600.31 3830040.954 2949272.33 1612452.132 941455.2946 2959950.565 3918126.329 3342659.143 3731589.158 1680777.724 1157991.965 2346590.856 2071283.968 597292.5648 2408416.524 3174697.521 1805264.524 2989643.859 2215328.944 3299459.509 2033034.755 2784935.672 2875485.205 2199915.422 2051253.615 1952972.41 1544760.397 4171497.664 4700556.994 2977276.878 1486448.166 1747302.548 1722046.09 3501609.499 2118250.45 2029839.402 2400572.334 1437014.227 3267144.006 2472896.077 1789840.443 4453793.151 3617517.283 1176387.685 1732489.722 2601840.335 2179329.413 1802667.392 2723679.641 1910688.43 3109149.432 943663.4049 1367235.339 2730162.627 2156372.19 1996749.516 1348000.489 1567542.045 3120694.281 2677848.529 1783552.631 1226162.788 1514855.68 1118537.613 2401839.841 1725444.126 1565731.525 1474560.901 2702709.067 2912390.254 1288284.584 299936.7017 3757528.761 2237357.425 3989795.916 3999886.668 4483822.977 4376234.914 3367910.218 3847117.677 1706264.374 3831709.985 2444778.459 3896831.9 1893121.074 3761954.714 2323057.948 3039655.376 902263.2436 1748138.434 2687207.451 2676723.164 3416520.486 4196498.68 C17497;C20342 Zingerone;Zingiberone;Vanillylacetone;0-Paradol;Isobutylparaben;Isobutyl parahydroxybenzoate M+H;M+H Multiple InChIKey=OJYLAHXKWMRDGS-UHFFFAOYSA-N;NA 195.101 253.6 3;3 195.1129_29.5 3487539.694 4358956.662 4679039.846 3604254.436 2820704.527 2949939.293 645098.8154 915205.2283 6096005.145 852305.6093 3960821.164 5057949.722 2298115.449 989625.4892 1857958.442 1632030.779 1840849.569 2243887.379 1541780.98 628815.3145 1451129.404 0 321096.9938 0 3300025.574 2602161.05 973967.3437 2671025.195 1782900.433 0 3860622.926 0 4391401.49 4818453.436 0 3383694.392 0 0 727370.6639 0 862134.3184 1256994.161 1021201.138 748250.5183 2502959.052 2813136.383 2478223.392 1870874.657 3493997.802 3340129.074 4268815.004 2770119.764 3824507.97 3404565.7 2082854.41 1235993.633 3172214.275 55767.65304 0 2008341.505 776832.7153 906104.4985 0 1482340.723 867210.9518 997869.0703 6055235.962 55497.57002 4925989.29 1740501.444 1029317.828 39915.9621 3484965.869 3267133.453 2202500.734 6114551.923 1960849.633 927702.0466 1482938.179 776374.1653 923261.136 17209.89141 248992.959 1898781.463 1150071.084 4290572.601 2225234.995 2726491.353 0 23694.61207 560867.9193 1357805.168 3841392.706 3244980.28 1961400.257 2560967.744 4292976.522 2611137.81 1455660.319 1883283.043 2651657.306 2446698.419 1138969.984 4373230.397 3509420.663 0 2151144.472 1504115.407 963578.9672 4701594.508 4138777.867 707247.3309 0 1848390.05 1051120.879 512206.7036 1381931.801 531012.0927 0 0 2151022.847 2628917.881 1567057.745 2676492.082 3901116.133 4735345.477 780719.1846 1789526.401 4557923.499 3175123.751 0 2995262.564 7843048.698 3029519.708 3145854.13 954611.3507 3058703.923 1395644.585 408245.8483 400537.186 2445395.421 2267916.208 1867269.219 1849909.022 3024107.391 2113594.776 2211850.749 1958302.889 2129712.916 1995151.808 1137042.874 1617077.528 3001973.417 895375.873 2142582.048 12979192.24 714876.5126 735919.085 1060116.213 2916639.702 1342988.425 1380601.747 1483991.639 1388729.022 0 1462218.765 1643735.165 2083426.68 2087006.272 974954.17 1958310.081 918755.9677 1520896.93 1495880.153 2703875.064 686182.7074 1293161.571 1768414.001 1928909.869 1375303.116 1895793.191 1524080.285 1330336.898 1690762.838 1720688.969 2287799.344 2157439.327 2739392.597 1832785.412 2645388.521 3065018.314 C01297;C17964 6-Hydroxypseudooxynicotine;1-(6-Hydroxypyridin-3-yl)-4-(methylamino)butan-1-one;Pilocarpidine M+H;M+H Multiple NA;NA 195.1129 29.5 3;3 195.1228_233.5 3935334.882 3925038.209 4586039.513 4621145.828 2410591.705 3594029.678 5074635.83 1442216.743 3850079.753 4376461.444 5409609.689 1742661.71 3298265.4 5781553.556 8037824.092 7564041.143 9272352.688 7747011.014 2263066.863 2333678.363 3999956.817 4241823.056 1151773.415 4036137.131 3629114.153 4655352.866 4906592.743 8943259.576 5637363.36 11046047.12 11345131.11 3970412.46 3824968.18 2635337.183 5394307.408 5382947.465 5294195.997 4295334.869 1928204.504 6769381.194 4297111.585 4230161.183 7286167.013 9653055.604 5395301.709 5636856.822 3897787.834 5189529.19 5085595.753 3432906.995 3797081.673 4730991.249 2161466.173 4218722.002 9080434.028 11207742.27 7438159.278 7727360.297 7794643.416 6096659.25 4481885.853 4455373.254 1408391.552 3282583.978 5979830.874 3352823.705 3858905.38 2897188.283 6390791.166 1574193.239 5569138.682 6232974.573 5065755.702 5043429.04 1664402.135 3382943.859 5728895.963 8842379.003 9760165.038 6825937.663 9557970.727 8675083.462 8504058.827 5270243.878 5824820.752 2165805.105 5028769.326 4859353.649 4078991.084 4621233.566 2740650.705 1630452.796 5666343.203 5690469.353 5293250.8 5588707.13 7259868.773 3716697.637 3598670.079 2766048.885 5095952.42 4115939.023 3884991.322 4124033.218 4906699.699 3585917.497 4071162.954 4559856.472 4175615.375 5652421.044 5728711.454 8350891.558 5391432.022 5728158.146 12643930.33 9758022.866 5990071.438 3928952.244 3592002.176 3881407.071 4551222.929 3883030.526 5202053.368 3131282.91 2521022.6 2157901.232 4943938.869 6330832.836 8437125.272 10591577.16 7749783.625 7858123.733 3150818.502 2754537.399 3103881.34 3276088.64 2885201.294 3408196.776 3656460.853 4141588.355 4415816.313 6087006.05 8390002.915 11265842.85 8329042.444 5321077.823 3309002.517 6871461.404 2900779.314 7509221.436 2011676.684 3981338.274 2294937.221 4811223.221 3591269.115 6350568.545 8476312.743 7208901.744 12196472.08 5555709.13 3595723.473 4727214.97 3540344.853 4910257.733 4021746.9 3108449.471 1021055.19 5960386.189 5505884.391 7113012.225 10501250.35 696483.7692 554146.3571 5502397.162 2801911.616 2184372.612 5151639.753 5886021.105 2809465.623 5243483.677 4182839.585 5864358.65 5592540.499 9197386.293 9169728.426 6514056.879 3308225.371 4799554.112 7505498.879 3753877.698 5370247.548 C00436;C02131;C05135;C16399;C17146 N-Carbamoylputrescine;Acetylagmatine;4-(beta-Acetylaminoethyl)imidazole;N-Acetylhistamine;24-Diamino-6-hydroxylaminotoluene;4-Guanidino-1-butanol M+ACN+Na;M+Na;M+ACN+H;M+ACN+H;M+ACN+Na Multiple InChIKey=YANFYYGANIYHGI-UHFFFAOYSA-N;NA;InChIKey=XJWPISBUKWZALE-UHFFFAOYSA-N;NA;NA 195.1228 233.5 4;4;4;4;4 195.1228_26.2 7127292.659 7974255.913 2595693.896 1988322.927 10547210.18 8602322.937 10198698.27 5675383.778 15709790.57 9272013.055 11670561.52 5618992.755 5795120.224 8077601.201 6032308.121 14019567.13 8015347.351 8942209.948 8672253.38 8628061.675 6650176.722 9151957.42 6045411.399 14659389.53 9837169.823 11143758.48 28310636.78 17569705.57 12192991.93 1361579.437 15678055.48 15203096.38 6387326.595 37084915.05 25603137.69 20099770.23 10835969.12 15180476.91 12033586.01 11350623.52 8506081.653 14562566.89 16225805.54 9226016.841 14120397.9 13691466.2 222509.9143 2562350.686 4360260.37 4240844.566 0 0 3344883.272 2297783.609 2608585.314 6835295.452 7665696.035 10328701.47 13886041.96 6979713.253 5762515.608 7894476.75 8175836.618 11694379.72 13081003.7 10842473.63 11436070.12 11466041.88 12237305.72 13041470.89 16458246.84 9907579.303 7125679.345 6021393.614 22174505.65 16084870.67 14872182.76 17392278.19 9255475.713 18168792.76 12231061.94 17205559.99 19256241.64 22236928.28 17995299.57 31339116.66 10518638.74 18054239.93 7407762.998 20945007.21 10162633.9 20831189.31 13285718.32 12451026.15 1716113.116 182435.0954 3101026.58 1344716.408 0 0 4770935.707 4525101.975 11155388.6 8192244.032 25872682.18 11895474.74 16379584.47 7889604.308 10252048.93 9164649.558 12151315.63 6969050.331 11699581.92 11975861.95 13634409.63 15135974.68 11841986.58 18140135.13 16806570.17 15088499.65 4240301.34 4579191.489 14967128.31 16347960.41 8989984.329 11821751.53 21335953.24 15077013.88 16796553.94 6311918.58 21702517.28 32778159.91 16439287.23 14078047.58 11671844.53 8128651.197 18153003.52 21906533.83 12919127.44 17422789.22 6149617.532 5633647.299 0 0 0 7002097.569 6012989.008 5139290.893 7580159.613 7665331.385 8791427.858 7584754.852 7508323.411 9577260.872 10130416.14 9540851.663 5671263.006 7257792.253 10781511.11 46816947.7 11843408.98 14358428.88 7290988.568 6515373.95 8398596.723 12653564.75 10940699.1 8483002.083 8294120.207 14126729.25 11866037.22 9165065.275 11143034.47 38478836.28 17710770.88 13598300.31 13536382.41 10907178.33 9145266.62 11493563.97 8319065.141 10692944.49 9630547.53 14712243.71 8665618.353 8771821.722 9198421.123 5564879.19 6245718.925 9550842.831 5161627.87 C00436;C02131;C05135;C16399;C17146 N-Carbamoylputrescine;Acetylagmatine;4-(beta-Acetylaminoethyl)imidazole;N-Acetylhistamine;24-Diamino-6-hydroxylaminotoluene;4-Guanidino-1-butanol M+ACN+Na;M+Na;M+ACN+H;M+ACN+H;M+ACN+Na Multiple InChIKey=YANFYYGANIYHGI-UHFFFAOYSA-N;NA;InChIKey=XJWPISBUKWZALE-UHFFFAOYSA-N;NA;NA 195.1228 26.2 4;4;4;4;4 195.138_114.9 1632367.805 1268253.81 887094.7405 1624962.609 950100.2984 377722.6813 1113384.45 448524.6477 811679.0044 662211.0586 738746.4969 916665.5671 866485.7571 1329087.071 1072425.22 771951.0742 861220.0497 856886.392 1429057.964 715915.2588 554985.5886 695781.2479 512742.8643 576673.7611 807483.29 332425.817 573694.185 903651.1723 939702.8503 1293462.893 818314.9489 570942.526 520175.4005 564384.8737 695266.0108 561112.5097 832029.9965 677969.9045 800020.1825 981786.2562 827919.285 707515.8764 940062.0001 905968.8689 377782.8296 515692.6148 949300.2271 640350.8919 735894.9223 1292210.785 1215385.412 1428274.375 695434.1579 761684.7838 1171076.632 1318885.302 811364.8551 1106798.846 1071483.213 916182.322 1077318.237 752087.712 643643.594 2305745.394 1194577.23 1125378.91 1119066.895 965634.4759 801534.7886 849826.1997 841950.3557 654055.3012 678941.4563 759826.7492 688121.6197 717276.995 796516.3745 575990.2041 517363.2463 709295.0904 755697.1565 271647.125 686233.1208 532432.8745 686527.044 632802.0029 465692.2826 604057.8944 626897.5881 621746.0341 501532.8591 492000.1007 771288.3433 618736.8473 866634.2623 579370.885 498289.5492 864460.675 578122.3011 638511.8021 1055821.371 1058055.755 815353.1227 887132.0414 1037794.76 903779.4692 672234.8271 811745.8104 705032.142 1280696.977 1172984.816 845303.3675 944792.1763 895889.3265 576163.9808 874829.992 851443.3042 893982.1819 218860.3806 948904.9899 905962.3935 732069.357 1098159.242 837190.3266 703476.9719 391713.9834 705883.3631 1132634.548 1513015.508 719587.6243 611671.3289 600453.6339 451192.5585 609370.7007 430045.6569 822759.9402 886273.4283 840494.5655 596718.3826 999928.2161 681267.3233 333302.7042 943288.7504 1105444.944 1022276.607 1109129.483 1302108.558 835183.6892 976681.3182 784654.858 509360.4749 807425.5221 900026.29 889544.2345 701049.4082 854038.131 1220856.941 1111329.733 918108.0129 669872.9595 968367.6323 595679.8024 905283.0049 1106556.79 372072.3167 950082.9884 796832.1383 485000.8539 730333.0247 635170.9492 871860.7629 683196.4141 769441.8603 665552.9195 718242.0237 692356.1944 902650.5992 833812.3283 1223702.388 740422.6483 828636.5793 958430.5789 947840.2314 536032.6861 805552.1722 498278.2592 656145.6871 655241.9045 725702.5308 921347.1573 854017.8895 - - - - - 195.138 114.9 4 195.1381_14.3 1482557.823 4518825.683 815352.7022 645622.146 634116.8074 753616.5948 836209.3663 759099.3308 579969.7336 601739.3539 577754.1448 440095.2085 483227.0497 696581.8256 651278.021 694869.5214 635288.7905 512962.4288 577176.5602 1028883.344 591960.6341 611479.9014 1118171.96 443909.4932 640486.1425 735982.9978 522985.1793 558420.2862 576238.6102 3965501.965 507915.267 398724.7501 505970.9747 834129.653 443420.0687 4243550.981 453075.6371 504959.4065 498603.25 368719.2105 496029.5678 430392.379 636347.6197 493401.3537 475395.3487 560948.9795 436312.7341 773391.2535 4053322.536 5402666.091 945721.5426 838981.0408 1005058.998 1206807.789 762485.7673 1605101.22 968664.1069 663814.3507 771586.5361 681736.183 575473.9722 743496.6263 610673.7372 783933.0403 2173358.631 998360.0347 1065969.253 772451.6483 812209.2597 783688.4788 553825.2249 1149407.569 829802.282 706913.0187 654824.3086 475799.5164 489982.6389 560715.3118 526434.8188 582146.6979 482177.6129 480684.0065 603782.6875 517788.5108 511531.4916 415290.7658 409202.2437 0 424210.0391 551671.3506 497039.7786 503439.2983 633644.2239 1005606.373 607698.3193 958306.3498 5081750.86 5264605.172 366937.7052 657957.156 1084141.115 1224429.348 521796.336 551715.5369 514825.6456 707355.6029 719563.5169 520932.6323 649525.2075 701639.2173 693928.8086 701842.9078 715835.0948 596913.8573 546795.735 605966.1996 649847.7563 598574.1448 540377.8522 614998.033 836502.3841 957479.1712 592092.4048 516975.8158 600989.066 501198.8897 595546.2875 634546.7296 445257.6423 667798.6243 548830.7757 606952.0244 494728.3364 441640.6207 526786.9868 548348.3508 2663521.048 434431.2814 593539.6796 578639.0422 1289012.294 1439342.889 656217.6297 519339.4648 5230177.745 4821904.318 1128571.456 617157.2282 907186.9943 1035670.775 619015.101 475320.3342 537475.1289 621878.4413 458155.1166 655402.427 471631.2726 1583632.803 1552394.746 550690.3748 443774.6698 556074.2404 485591.0759 494965.6804 502818.5561 694839.5107 478279.2922 888637.9154 701103.9479 587055.0936 355246.4574 537702.3135 485187.11 553010.7701 535887.8022 510612.8754 564265.1134 1278966.128 553803.507 882350.5003 505597.3972 877842.3885 480645.6432 571276.3316 550743.7428 639615.8822 606845.7192 587504.6447 725725.1169 4803588.354 2901112.173 C14305;C16937;C17002 4-Hexyloxyphenol;Cnidilide;Neocnidilide M+H;M+H;M+H Multiple NA;NA;InChIKey=UPJFTVFLSIQQAV-UHFFFAOYNA-N 195.1381 14.3 2;2;2 195.1421_48 0 0 0 0 852377.1213 608321.4187 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 568192.6432 664577.7571 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7937125.372 582227.0999 662588.688 0 0 0 0 0 0 256373.0637 456679.5564 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 663579.5639 727403.5051 0 0 0 0 0 0 3657793.098 0 0 0 0 0 0 4240537.276 0 0 0 0 675807.8146 696045.1801 0 0 0 0 0 0 654941.3529 622470.3968 0 0 0 0 0 620386.2455 0 0 0 0 0 0 0 0 0 0 0 0 463446.6369 802538.0036 0 0 0 0 0 0 0 0 5037456.013 0 0 0 0 0 0 0 0 0 852842.2413 801078.3695 0 0 0 0 0 0 743003.7796 793751.4664 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 763088.6517 774967.7322 0 0 4782885.415 1278326.233 0 0 0 0 0 0 0 0 0 0 0 0 911276.2833 886035.5279 0 0 0 0 - - - - - 195.1421 48 4 195.1745_11.4 867151.8734 375253.784 308080.6894 0 334902.5537 209696.885 259862.148 290342.0567 224344.1194 231741.0003 348207.1709 375998.54 273639.3987 172250.4967 303823.682 307833.9063 300399.5673 218326.9466 252766.0339 0 171538.792 283752.362 108654.6544 198174.4674 0 54931.60262 320071.3337 209885.6446 196967.7277 223186.9567 303552.2941 215292.8373 0 0 314810.3013 0 323519.686 107103.4467 285032.9163 155565.466 284928.9883 260869.8454 139147.7837 304385.9213 244538.0964 196024.6639 94169.37137 128204.8655 109484.242 222038.1034 229301.0267 217129.5807 181293.3048 146873.2346 250766.6114 203182.7608 290852.8248 166609.6618 243815.6494 248312.5151 271692.7834 291896.6575 209718.4345 1025344.627 356983.3577 290879.8944 94766.76916 251857.3208 238719.6198 247096.0307 225373.9445 198949.9894 389291.994 113509.5416 141296.8835 143479.2927 214145.9754 227184.9712 139883.979 230108.4951 207284.8055 199056.9476 154074.4259 126298.9682 140758.7913 198172.2317 162118.078 0 127449.7591 152700.4753 141962.4011 150385.0285 151591.9395 264462.5417 133645.4114 144994.2037 172935.3805 296977.3666 168423.2039 289474.043 0 156089.6125 96160.7052 211530.1351 206168.6584 184877.5046 223265.0192 405240.2332 300598.6956 369066.4542 276601.0113 264877.1026 270965.6987 299204.8214 286815.8042 515076.4215 0 208990.4305 279439.2464 301878.4258 0 103226.6595 242117.4419 160569.2168 258637.5949 270417.4781 130040.0795 315819.3627 369300.2299 273108.643 231330.8313 366235.9018 303850.7029 253304.6542 370448.2554 219279.856 173008.7207 301145.2699 231213.9434 277169.5363 271490.871 238576.782 312500.4056 168335.4008 0 140090.4318 182143.303 184559.8196 179911.7609 159480.9219 169895.5515 186253.2381 169605.0036 199307.733 165605.2398 196709.9556 178645.057 149520.7708 145988.041 212625.5425 179901.681 195126.5315 169678.569 162769.4359 1569416.067 181370.5129 182866.7549 193890.2441 175569.4583 195769.5212 217502.7857 197031.4504 200620.9458 195396.7428 200050.8141 201229.2749 200637.5687 148861.8655 166972.3887 184258.8382 184215.8661 174749.0982 207347.9339 207186.1254 152179.2043 178744.0873 132841.4125 189385.7793 152012.6212 187962.749 127746.4794 C03527 Oxidized Latia luciferin M+H Multiple InChIKey=QJJDNZGPQDGNDX-UHFFFAOYSA-N 195.1745 11.4 3 195.1745_250.8 797910.2475 1310771.593 674703.1769 1082811.271 685394.9576 529413.0041 826563.9423 696877.0835 986023.6454 419200.2123 765113.3863 505646.5508 680315.9858 601928.6798 771888.1442 480153.3685 629171.4367 582570.5762 884238.5981 525635.658 462906.9004 687023.6526 535176.7681 811441.2553 736383.9248 590213.7593 904413.6518 582051.4875 1063632.174 737858.1945 1029917.437 786269.937 479881.823 417239.2428 801287.0711 0 986294.0342 773078.1442 713262.9344 714936.164 660973.4983 939554.6537 521927.1381 530010.4621 394886.3301 452666.5388 408267.8289 710275.0658 584489.6138 994775.1376 672610.8581 945055.3716 657209.31 808364.7938 884275.8752 690882.908 538919.9861 698239.1378 776583.0378 959009.7638 591172.7126 1053956.215 811360.648 760605.4985 884054.5826 981834.4198 968030.9407 770961.0841 458350.9045 518142.2872 464253.6758 371713.4323 357287.0424 518073.6585 988979.161 943732.8679 1042375.116 894061.072 929691.2892 651905.9896 478621.5912 189606.215 411583.9248 435702.0222 392126.6286 829385.8446 686272.1776 399841.0584 400584.0695 676525.1469 730821.3289 700328.4625 586279.7641 885001.0288 641764.6938 397510.4827 317454.0157 504416.7363 907643.8637 576358.626 1119924.517 640503.1681 632444.4136 1070194.797 639703.0942 914165.8826 542437.7862 460614.3767 674524.8604 386912.4593 358375.5907 505631.6883 609963.7536 798712.7226 635842.3666 1093613.149 904363.2908 1037966.525 752548.5934 636007.9805 389090.4008 829367.4934 467894.3071 697522.6001 887299.6573 307910.5584 691497.423 638624.4111 478289.8711 542109.594 769393.9943 552225.1995 489009.9169 343854.182 1000079.046 738520.9908 558011.2314 612992.0266 361919.9316 857339.3858 667564.3523 720837.0639 1002091.711 640045.1157 809299.8725 1099106.266 758917.3422 535481.9788 864066.2884 672522.0525 574289.496 876253.4792 722451.8568 824630.7994 668733.4159 447844.3644 773306.217 756838.9828 697589.4729 433054.4955 585370.5487 812675.5041 523537.6541 730004.1624 0 650402.6945 448475.3624 598871.9407 881321.1353 505973.7391 867693.7708 893429.2623 963704.2153 745773.4402 678074.6844 408265.5011 474495.3327 949203.7431 911257.9846 977710.2544 565716.9255 717653.5476 994615.1774 267588.1093 254612.9274 445932.077 644393.8374 488086.7591 295216.9733 428402.587 800285.9248 C03527 Oxidized Latia luciferin M+H Multiple InChIKey=QJJDNZGPQDGNDX-UHFFFAOYSA-N 195.1745 250.8 3 195.1856_11.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3431767.134 0 0 0 0 0 23377542.71 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1018689.736 987620.7933 1141398.267 1129400.195 993613.884 1023981.255 924855.0599 1911448.582 1452304.114 0 1010178.121 1011747.74 1228015.074 1841963.61 1009516.978 1080399.544 1535524.836 0 0 0 1307012.095 0 0 1103996.942 973339.6388 1206737.224 1014953.567 896131.0326 0 952401.8729 0 0 1026273.85 1455949.91 1692698.395 1721446.204 0 1284571.3 1540124.295 1422005.711 0 972145.7771 0 0 0 0 0 491371.5875 0 407687.4894 509444.8836 1453431.033 0 933440.9832 558447.1252 1107971.585 789218.9007 719736.2886 1051820.219 863434.709 986834.9023 625969.167 0 0 0 1436279.205 747939.4088 610134.0833 0 702703.3596 591466.9241 0 0 571893.4754 2349939.125 587705.7913 870077.2478 0 0 1862321.887 0 0 0 0 0 0 0 8000477.341 500502.7857 455693.6348 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3590773.857 18405818.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 195.1856 11.2 4 195.9934_118.2 1800858.593 761884.5749 1688857.144 3294966.485 1921472.207 832812.6173 2050121.147 1568012.556 2167307.736 1931225.208 852707.3031 755075.481 1516445.652 1413694.342 963223.2394 2471572.07 3164180.263 1711724.52 2135801.314 1466271.965 750783.5514 1765791.461 1001422.197 1596566.982 1038192.494 654967.1705 680443.5294 1926859.301 1758760.195 1309771.036 1212074.988 2706358.193 3467250.003 1619039.965 2033744.116 1281596.016 1342392.84 715538.7296 1142093.678 1407921.182 780282.0927 1891394.685 2393705.293 1315526.118 1084711.272 1126680.268 300206.5955 841567.9822 1895685.663 1419067.879 1025607.128 2324018.182 2788788.553 2009623.869 1016883.954 2049870.622 2077552.41 1996921.187 1591336.925 1059115.939 1353196.93 2243588.867 2225367.858 1711539.444 2624535.421 1387715.28 1826192.417 1513846.068 4799781.705 1899335.547 1108768.326 2047207.307 977766.6592 655549.5877 913568.7438 1183489.37 917539.791 1143100.232 1323902.798 1071681.488 1378619.802 2376877.751 1581537.396 1938113.8 1236164.246 1375764.208 1128292.106 987728.7066 836221.1476 1203150.577 857214.8865 1175563.324 910952.9879 1125985.047 1112933.986 1019593.078 807023.5927 1415821.356 1247007.28 1082155.207 837318.5438 450354.2761 1833011.871 1187096.201 1337934.548 1276036.321 1267245.407 1748353.366 1472606.338 1496184.884 2039601.541 705538.7552 2954718.087 4200551.06 1163373.348 2648963.409 858706.31 1191323.3 1352189.585 1037658.691 606851.5603 436690.0926 2605366.401 1007511.011 1062895.154 1088667.153 605003.3734 1776587.12 2475776.324 2930100.003 1541571.822 1644030.216 1366660.546 1320733.262 1679953.882 909225.2004 0 852905.2051 1305732.376 3208353.147 906624.484 2533369.954 2847110.638 979555.7138 1612122.536 1594730.097 508124.7658 1205702.335 1351031.606 1197290.437 2003916.192 1220493.351 745636.2203 2478748.854 1831340.473 1414301.601 1143764.076 1828407.228 1840335.961 1503567.668 1018894.109 1525812 1779377.081 2044743.043 2824248.978 1551607.424 981468.4764 531350.313 2803047.645 736744.1152 1436258.421 1533480.034 873854.1849 1373910.303 1693510.397 969889.0421 1122825.786 826870.2739 1795754.924 1090411.445 1314246.455 556392.6978 1282044.384 1364312.261 4037084.763 2621480.109 1917019.967 753082.196 871395.6426 1790577.855 1863759.708 C02933;C06600;C07094;C07097 35-Dichlorocatechol;25-Dichlorohydroquinone;25-Dichloro-14-benzenediol;36-Dichlorocatechol;26-Dichlorohydroquinone M+NH4;M+NH4;M+NH4;M+NH4 Multiple NA;NA;NA;NA 195.9934 118.2 4;4;4;4 195.9935_292.8 9816977.368 7621262.785 7917067.311 6463499.225 10313274.98 5947388.253 6317042.654 11487444.49 9323310.632 5646858.612 5311922.102 9174690.734 10101543.24 12429209.23 12040483.34 12666447.39 16185155.03 10273309.61 9926103.067 9376608.672 8262846.508 9473159.664 9605927.244 11654425.26 15002635.76 8869378.214 6941519.329 6801080.884 15764814.21 12933154.15 8802382.803 13969461.72 10474201.38 8266358.8 5352825.522 5199835.929 9598178.456 8764711.688 7154633.788 5658981.626 5648318.801 13818356.38 14079002.87 11715495.19 9987347.88 5452300.743 5528882.979 6001465.317 6299082.507 6898722.708 6609729.582 6634686.742 10286664.74 7077355.538 8098726.693 13778781.61 16128315.63 10660668.91 9568883.672 8738976.813 7521776.996 11414797.84 12412438.02 13705514.5 7693765.253 7497270.744 7243310.889 11941793.29 9974746.217 17948311.65 9057830.774 10639257.35 6370972.651 6046562.713 8466914.32 5924123.06 7364118.717 8247249.531 9561236.051 8910278.192 12165790.72 7258796.833 14256273.37 7661935.035 11950800.77 12618491.43 8129952.729 6880504.223 6711269.181 9023726.765 8901425.058 6251782.034 7615184.202 5540445.569 6809248.208 6832086.277 7650737.177 3250918.916 9483477.894 7569421.519 5068469.363 7159085.067 9947077.972 10857368.43 6367817.552 12548845.81 13533619.34 16421457.87 10455449.84 10179125.31 15215564.65 14265025.82 16099369.67 15682839.07 6546832.529 10429660.19 8003404.998 8899556.428 4064940.94 9266130.128 5755741.023 6641682.199 4653695.278 7990614.331 8600416.122 9369048.991 8231640.761 13339029.2 11387619.44 11868573.92 7070052.132 7855023.457 8230044.211 9526453.733 13425663.08 7130345.835 7322906.754 9307143.143 5183136.211 7399485.443 5043809.509 10994399.89 7154320.816 9677457.127 10720211.75 11028879.58 6344140.893 6832361.455 7396405.757 10079428.24 10516786.4 10432114.82 5540250.317 11556213.29 11866467.65 9437493.867 11442234.77 19986358.02 13570044.67 9927210.656 10518259.73 12146394.77 6110865.746 9290184.907 5643084.763 7162831.987 7691238.029 6332175.034 7461221.156 11124543.67 13340113.2 11018172.69 5461760.175 6445365.714 9058197.574 9451475.999 9850368.316 7819029.013 9348734.873 8161937.942 9898658.76 6041728.792 10341672.11 10165187.99 12215117.72 10387016.47 7781906.968 6112451.051 6699295.64 14497923.88 7938186.503 C02933;C06600;C07094;C07097 35-Dichlorocatechol;25-Dichlorohydroquinone;25-Dichloro-14-benzenediol;36-Dichlorocatechol;26-Dichlorohydroquinone M+NH4;M+NH4;M+NH4;M+NH4 Multiple NA;NA;NA;NA 195.9935 292.8 4;4;4;4 195.9936_11.3 1058978.698 486914.1307 438877.4538 417242.6747 349409.3949 405798.3902 514908.136 700635.7986 500269.1193 623385.0705 527923.9307 621210.7682 534702.9859 502629.2332 530988.9454 390041.8746 561097.4338 516078.0039 750047.4375 669202.5261 500487.7985 514185.9249 371447.5691 399732.1241 418074.8828 462351.2854 532046.4061 507953.5677 320958.0916 523105.1001 483243.2564 348447.2502 523226.0529 460819.8737 312774.0554 256647.3436 307131.3432 398522.8149 312443.6263 505811.4757 431161.2333 322649.6782 296407.9551 336380.0149 314249.5922 363213.1359 298542.378 261257.7936 302183.2333 431181.7279 406196.4573 361489.0308 420232.4734 435615.1428 685278.6007 578140.5247 350433.6721 587052.5791 426833.1964 300292.3206 427136.8978 431369.5845 719031.9024 1027220.333 620934.9452 478626.642 509214.2127 303655.3009 451432.3174 455601.6894 507021.5092 374162.391 364238.3463 212655.4951 423125.4645 289422.0354 412117.7657 293962.2502 350296.9543 687463.9987 556385.6912 525153.4941 864174.7524 470206.1456 494366.2388 509094.5412 536639.1835 273437.8772 355619.9047 321277.2901 291189.9744 325611.2105 317610.2604 465845.0903 385758.3591 252195.8225 311297.932 355296.7183 336643.0401 373803.6718 539174.4558 362173.1452 451612.5116 310256.5861 515174.8698 426670.3963 647695.6749 893880.7013 682568.1643 394123.1395 485004.6629 602380.0929 487248.6242 566257.4432 356460.6982 361438.976 585092.2093 569105.2123 543392.9285 463984.2982 344569.4488 329851.1572 532307.847 395518.9336 178013.4125 318674.4409 358175.5778 369247.5686 382152.2551 296913.9071 344615.2662 296378.28 433323.1907 369630.4711 705307.2266 465049.0071 449575.274 533025.1073 690069.1258 569298.2999 339119.6337 254784.2702 228656.9027 244534.2652 327795.3745 363660.6922 397848.6879 322892.864 384083.6104 214234.0528 674371.2362 641380.4987 340681.5881 430742.7629 515070.8911 430707.7156 332161.7226 516887.1284 851624.236 382154.3176 424820.9136 410972.7404 525765.9453 615983.1367 408604.7921 397074.8227 279943.0639 221132.1366 353549.0046 592303.6535 510316.9056 522524.6429 371507.8773 461934.2214 421421.8988 361308.5716 533530.0346 551380.374 596776.1308 476114.2127 468427.5664 475011.3559 550764.7866 316063.744 400227.9417 409427.2711 304049.8969 526902.7188 282019.3289 338669.1995 548902.1965 C02933;C06600;C07094;C07097 35-Dichlorocatechol;25-Dichlorohydroquinone;25-Dichloro-14-benzenediol;36-Dichlorocatechol;26-Dichlorohydroquinone M+NH4;M+NH4;M+NH4;M+NH4 Multiple NA;NA;NA;NA 195.9936 11.3 4;4;4;4 196.0016_83.2 1142043.084 780618.359 756525.367 743227.3528 765339.1113 890433.778 66348.68936 0 0 1240645.931 192915.6859 0 0 76382.33515 0 1315038.298 0 0 228257.4194 0 0 283868.2859 0 188947.9075 920058.4403 1009990.957 0 0 0 0 0 0 419205.2691 0 0 1138007.772 194985.1933 96811.57553 554583.4805 0 177904.0426 116526.2769 690696.9716 498280.3331 1037155.834 979717.2654 921563.9045 917368.4854 946184.0113 1244199.241 1277742.083 1288264.155 189769.52 264160.1229 106329.0381 0 489860.0688 0 1921646.95 2498606.626 0 0 302992.3988 0 0 119275.3719 0 0 599517.5494 199402.2978 0 1247914.101 325832.3204 270347.0715 1026930.778 177007.7707 0 122657.6801 138856.2909 0 67742.62596 233887.4931 220631.7744 496245.0536 0 418140.3385 394958.8979 89368.17489 29354.25003 316547.0399 64801.22847 1533060.766 1456866.166 1362462.701 1168556.9 1328632.893 1249601.518 702797.1809 815801.1367 728526.8752 304334.6727 311539.2594 0 0 665506.9409 501478.0676 228517.0744 1241630.301 612768.7032 0 425593.2861 203026.8128 466097.6661 248310.9683 550125.0837 0 543276.6865 0 395939.7363 696379.5553 298030.9923 293027.47 0 0 0 948827.1726 339068.9906 1415614.13 0 511875.4851 255919.5422 173917.8319 0 283762.6965 2525671.859 416725.6926 235013.7216 0 1750215.286 0 751743.8579 734048.6258 698670.296 737774.187 766988.5301 630346.7039 818952.0943 845476.8891 141442.4043 167805.2586 0 0 0 0 0 0 180556.6634 0 0 268737.8324 1290656.555 688994.1535 0 0 0 1747415.316 156899.7993 138831.2901 143464.9001 178273.8307 0 0 0 132500.1213 0 465052.9979 171217.2742 0 0 0 569531.7162 148199.899 123217.4112 816759.561 132503.2897 660122.982 637365.0636 822175.414 816791.5971 654986.3003 3082241.423 C03082;C07335 4-Phospho-L-aspartate;L-4-Aspartyl phosphate;2-Amino-3-oxo-4-phosphonooxybutyrate;L-2-Amino-3-oxo-4-phosphonooxybutyrate;(2S)-2-Amino-3-oxo-4-phosphonooxybutanoate M+H-H2O;M+H-H2O Multiple InChIKey=IXZNKTPIYKDIGG-UHFFFAOYSA-N;NA 196.0016 83.2 4;4 196.0069_127.2 978102.6063 0 0 660928.0627 2236589.845 1696803.803 454903.6305 321852.3985 1620832.527 479717.0835 697952.9388 1153928.262 1696913.73 1583836.232 731701.624 776287.6449 418186.9164 793865.7035 1299511.171 970494.5593 666153.9919 592959.8383 593018.6492 744356.7856 1962117.541 1267359.359 335944.6723 1102605.549 1112420.197 411134.0007 1033656.043 814705.6623 1306160.288 665265.4154 368427.7315 973218.9165 974325.1485 858196.4438 1360866.188 446663.1368 953969.6013 387118.2512 1062301.368 965458.8039 718854.8231 1103291.86 1201374.583 933839.038 819999.1965 604174.9807 471355.2006 640315.9724 695148.7886 877972.4766 824716.5432 1065431.624 763645.8753 656021.4983 786878.9144 844821.0903 936953.9401 943482.0837 337083.016 3249866.393 1067566.887 1155428.974 1082659.706 1139882.175 1210272.419 888965.3054 903414.2381 1157401.258 920866.2397 989920.9987 1158621.949 999806.9863 1337051.103 1154876.97 1243459.944 1528557.803 910516.8244 861979.2569 1018219.148 1264459.223 1214623.255 1508804.252 1341152.746 1154419.447 745724.3047 1152489.207 996061.2991 1248400.576 943619.7893 665281.5513 441762.1935 508231.0159 552100.2922 273451.2709 370772.3464 347328.2943 821796.8755 760508.484 923721.0226 1296376.454 1264182.997 1402813.463 1517070.712 1609100.961 2084046.872 1334594.578 1363466.144 1232202.907 716018.4012 1908521.039 1516670.061 1545158.038 856459.934 1424838.47 1411762.703 1089717.133 702537.8653 681301.6088 1612232.823 1393388.854 463129.5098 184693.1007 1272103.645 1312408.173 284252.565 431737.158 338531.2347 1782968.105 1804671.885 1396832.921 0 988354.6423 1609813.23 1349508.278 1634912.05 924331.7062 413930.4566 482285.8337 231445.1053 414803.5341 384899.2577 221455.0023 335692.7655 467800.1619 954751.2083 1023832.793 1092466.432 1578218.489 1704740.739 1640439.132 1735167.028 780224.02 1291677.544 985854.8289 1379388.311 1322874.981 741365.1132 708453.2145 1855513.916 480619.967 0 466458.6443 2033993.748 790329.8616 1092611.795 1097901.576 1467673.314 719678.6627 1124045.318 1251488.46 436320.7617 590598.1219 562835.2796 1131858.853 928672.4153 729002.0168 762971.1499 929505.9346 1032936.556 1187749.75 1880405.575 1181529.283 1373972.239 693684.4072 534854.9079 520612.656 629337.439 - - - - - 196.0069 127.2 4 196.0168_107.8 5415406.084 1255605.728 627800.3816 397308.5186 872433.8163 276095.6705 1201589.35 1369125.644 1325102.462 841366.6137 507192.0047 0 178888.9499 1227822.529 0 1727907.687 1766318.888 2522391.502 1471740.418 711861.3805 0 274197.8054 781609.7227 1186275.279 226242.2877 426083.3131 580001.9828 1276377.498 1190081.484 1586534.523 1316813.241 893506.5126 634113.0689 866105.8536 1213180.141 429138.6206 703141.5011 714997.2114 720591.298 1707498.491 1329586.679 956208.7279 1147818.906 561287.1607 457967.7521 334533.6358 671447.4597 659971.9989 604473.9023 0 357715.7719 395740.8738 1357135.558 1110037.651 1026577.623 963708.5631 2885350.829 2490669.296 1530306.524 214267.7286 1113851.108 1799791.922 1550028.768 1199820.214 1021632.571 1010140.143 1697868.249 732706.2583 660510.4925 995314.5858 531670.5478 1462139.458 208715.1595 197827.2951 1204586.942 799609.1866 420122.7788 124172.4547 467424.3759 1193304.22 949221.931 1089142.093 266857.9174 745220.8138 1047081.83 543261.3673 326883.775 236182.2763 279229.7774 928697.6022 422105.7469 894471.1893 780449.6021 417856.2659 508142.4157 0 2362819.359 419128.2617 738523.4247 1285683.949 214490.2513 154842.4711 1477192.697 875105.8366 622546.8835 650743.4798 683071.3797 1570731.72 785887.244 944730.8689 85746.67394 470568.8904 2168207.086 913801.8679 194187.6249 2029737.892 2099934.152 676446.8047 131001.8871 701607.1108 159272.8519 276822.6735 838935.1319 896613.1059 325321.8961 839819.8617 711945.3071 911865.0789 2900941.616 429012.8737 1104365.622 1325119.82 728424.0413 491356.8359 340972.6386 661803.2438 277504.172 424817.7797 1416686.152 1283749.724 582963.5579 470343.8613 1164115.659 65590.86146 45638.92151 630358.2299 0 0 0 581275.9061 2623248.347 231092.5783 188935.118 1344124.223 989658.1477 472140.987 675882.4775 1803615.541 729581.5458 361325.9637 962427.8068 996756.0822 1050161.638 1445039.789 1817012.602 800876.1641 142422.5441 1050468.814 820614.3532 1183952.594 1039787.5 524880.574 213319.4028 1892704.083 656631.6199 535484.9672 0 450715.1028 733953.3593 690255.213 707645.0515 0 940157.822 576018.4954 1084635.152 927924.9421 653296.714 79846.75609 157972.1117 1032797.862 154708.5597 - - - - - 196.0168 107.8 4 196.0177_263.6 8565354.197 3160392.413 3592835.654 0 2820307.696 1074395.716 1224126.08 1981961.622 746676.3078 2217988.794 1018920.283 254074.3804 0 2429169.439 0 3437219.699 4916326.378 2403607.595 229081.3956 0 0 0 2059033.351 4930537.18 3627926.555 0 0 0 4355675.525 2783705.577 5381534.293 6648017.876 2957312.579 3607419.075 0 0 465017.6759 1399120.722 3047732.958 0 0 5422493.688 2255273.168 5723270.903 4735230.293 0 0 1516896.519 0 487153.4768 466709.128 2119641.963 3719468.32 822765.9474 1941738.623 1654573.641 2934430.311 1969021.308 1392968.432 587301.8601 639316.4559 4909202.422 1840318.402 12690680.27 631146.1922 2383616.096 2121294.216 3752296.368 521130.6576 5987440.334 757861.8511 3341339.503 519420.9949 647506.2766 488021.241 611398.6414 2570565.822 633309.4518 737937.3408 1112491.323 981012.2661 5704703.441 2612947.162 511190.6407 1101176.952 4273097.802 998002.5915 496276.5146 432657.1888 1114291.2 505244.0426 2564004.439 546612.5181 1361653.215 429033.7763 445674.9141 4725800.089 440049.3501 890450.3216 546865.6847 541894.5848 503610.4165 4888021.246 2131306.423 1128157.229 3179906.287 3399356.747 4832370.164 2362575.904 354596.2046 5577476.275 6647928.103 4971828.133 1425411.401 593755.0279 655265.574 999166.4544 663329.0066 3500755.658 561398.8691 395295.4301 491462.3008 1205398.556 1659708.953 1899460.538 3598576.576 1925614.116 5587765.876 1067745.746 1673670.017 379568.1535 1112441.636 2353217.508 1004286.719 2463658.96 432088.7357 1924204.652 3644191.208 630005.4228 1902133.42 768393.5386 2283863.576 1255369.717 430657.8503 673407.1289 1316738.161 912767.9261 561886.4587 1256658.355 2287886.372 5594876.192 976969.9374 571951.0885 3465935.409 2253346.551 474670.1742 4816636.129 2860904.952 2487648.031 1824582.551 891013.7192 1567478.249 1346084.009 2283055.327 3249234.687 1283290.751 604590.0703 905860.0177 578277.3635 7720571.543 1062673.975 770283.3527 728760.5825 558068.8789 420084.7815 1210123.773 3610411.484 640118.5289 4281105.429 469757.115 992818.2634 349329.142 4550312.17 555336.736 4935803.757 1812486.249 1200908.579 397437.6208 396036.1213 4864616.844 608838.6446 - - - - - 196.0177 263.6 4 196.0291_191.6 2200808.265 2044914.473 2687753.155 2977042.433 1094357.011 1039695.625 0 418098.3667 561703.8681 491049.8616 410193.7621 200332.3205 1029169.554 593935.0283 0 0 2727140.307 0 651267.3286 488372.1974 502082.7364 724002.3976 356436.2295 347731.9498 1319352.12 1145811.186 327497.9698 573862.4505 343573.0526 3690580.021 1638410.292 920599.2108 161655.9259 284259.7591 347504.2259 351473.8422 470932.0912 120517.4126 327859.2175 293003.3623 559669.0252 298332.2795 431288.6034 595333.0657 675678.8405 1207672.288 3329037.093 3372601.337 3174367.024 1184318.583 4356069.615 3754685.044 535007.5 218899.3808 702310.7989 1015664.18 0 0 1765004.767 1121343.949 0 0 585480.9132 0 536510.322 171890.0276 229117.9826 1012192.289 2385774.142 1765223.045 355268.2355 883956.4874 488411.2108 558070.0742 444856.1294 308843.5669 1062272.215 330552.5898 359319.264 573687.709 0 2100526.239 0 534395.7347 763067.7426 570206.0301 1068479.594 410453.0574 735254.7699 493619.8624 498957.7189 357203.6979 699628.1672 588836.65 2867373.43 3579561.264 886977.7924 2130430.62 5004181.588 4447053.979 650542.6207 457989.3585 585622.2959 2429974.482 339108.801 609119.1159 1759113.017 603002.1078 719617.0061 169886.0636 540805.2821 863450.2968 632559.1964 1062343.602 846781.5403 708494.844 745772.1352 477191.1745 572394.7336 509014.224 490065.0198 973975.0478 555261.7992 419846.1853 875516.2069 872815.645 386398.8148 400931.387 557987.7128 929687.4021 325860.716 369264.6731 614163.5048 1986155.786 1127586.558 327617.2281 258397.9757 726636.4148 881010.8906 770889.0509 1307775.725 900130.3135 2432113.081 1919878.541 940423.2523 1103443.929 1984090.805 2161731.573 448995.1242 539484.2162 690684.298 1660387.363 499973.805 1178624.622 746730.1909 700776.1287 636693.3959 471242.8836 0 428663.787 991525.3194 1049697.519 849523.1676 727042.238 536380.0829 846609.7238 600284.3158 400273.1923 631169.0055 646385.2131 540167.3917 716835.5172 308015.4939 665178.985 1018430.61 1166555.841 915394.6826 502127.8535 752114.0512 941798.3797 1029582.511 710353.7564 452783.1335 611551.668 552451.3808 555150.7368 746126.878 2082883.647 2138738.71 1808453.888 7260846.636 - - - - - 196.0291 191.6 4 196.0379_72.5 616640.1913 264134.5137 435503.7215 422162.4781 3737917.368 3230703.016 504116.5333 784629.7172 956623.349 1388153.416 1280880.456 901234.9958 901895.3062 1411806.472 642856.7696 1353666.757 932971.1127 634329.5376 913494.0068 834745.4304 1263479.636 1738725.327 1346742.111 921753.0134 3155686.013 3242127.206 733037.3286 1017306.489 1166614.563 955325.9006 984741.4981 1006287.918 1189734.552 916780.589 1256974.349 1078393.403 1247719.545 1134101.248 808461.3856 1256607.282 1277702.558 1742119.569 1683190.147 1433955.58 2986533.357 3403922.938 441782.6171 451666.5614 372882.5087 498365.2189 2306054.87 2334503.512 1727761.886 1377472.923 997199.6728 426017.1446 754743.9972 522040.4042 818335.7142 643543.8851 365520.5872 947101.3963 2238452.972 1418271.512 1017650.686 452463.5377 268680.6283 1137579.307 489160.4442 702695.1905 815299.0933 1412592.696 1159344.883 1173175.915 1018894.206 1477508.068 907392.8757 473340.8033 664969.5953 938231.3717 653708.5798 858763.1802 1486179.744 1295997.368 1242092.943 840232.5751 1096693.194 853322.4968 1093978.251 2199639.013 1117346.535 1657089.836 4097265.042 4064317.45 1847987.747 1891192.104 442202.2258 79276.49554 578191.9106 482749.4225 847823.6588 959710.6809 1122161.733 208413.7755 747889.0172 993974.576 830905.8834 969982.4474 1365573.477 1006490.599 1269675.343 800551.0841 2445547.497 1566748.422 571517.3859 752236.1647 693097.9705 1603622.425 1570455.48 1206425.408 924641.0619 773941.5663 1362396.692 787826.3493 1244711.856 1746404.834 1272977.112 1757831.188 2144562.895 1338928.77 2452055.78 897740.3185 1323821.446 689543.1991 2381575.566 1070083.33 644465.1299 1508917.102 2211316.637 2282607.429 3766964.455 3437439.754 377572.7217 443009.8811 211329.9743 362044.2659 35392.16192 143799.2608 342676.993 345457.3807 1613937.608 54211.15505 378290.8115 402192.5613 1662558.247 1776626.03 1184958.624 1369374.766 538402.3193 926868.2993 2473866.132 2573577.919 2009819.173 2360016.036 1467793.832 1657191.197 1150896.235 354506.8402 390075.9841 2354443.889 1877144.805 1499010.04 455773.3056 1618682.461 2414950.422 2091844.47 2553780.958 925782.7053 1604914.141 1993858.139 2194104.946 1597911.592 1214564.515 1563953.985 1829757.591 1963355.101 1933734.59 345355.8474 32841.84862 54367.31326 869281.4574 C19102 Eglinazine M+H-2H2O Unique NA 196.0379 72.5 4 196.0446_86.4 0 0 0 0 0 0 0 0 0 2284610.031 1764716.581 0 0 0 0 0 0 0 703950.372 0 0 0 0 0 0 2066683.534 0 0 1065445.711 0 0 1731851.698 0 1150088.2 0 236406.6587 1023070.423 1006247.885 176540.1468 129540.4404 967124.3366 951163.4162 0 1467757.75 0 1004338.202 0 0 0 0 0 0 0 0 0 0 0 0 0 534993.5946 0 0 0 948866.584 2134116.871 319250.2294 0 277490.8357 489387.7774 788291.7771 0 876819.6193 0 693031.7516 943064.1667 254411.5407 0 604907.0906 288350.3505 1177429.226 211854.0744 1616611.064 225022.2723 478863.2421 664162.097 301416.0575 395000.0551 196040.7067 1743468.246 861942.6115 499723.1567 426949.3354 794175.7727 30825.92526 2248331.686 588021.3364 0 0 0 0 160844.9271 0 0 1344201.951 601928.6081 670808.5935 110763.0239 946718.7251 742211.6505 834425.0492 813914.9303 47013.4838 963555.8624 112618.3412 0 288868.8142 402822.2127 62075.7742 1362503.05 239554.2953 0 0 2524614.059 0 0 1249733.882 190154.6411 1606836.135 2755119.233 0 353120.5029 2061205.26 724084.1547 337785.1463 690618.97 1242151.006 0 114599.6121 107875.0867 1623728.585 986228.852 1028899.149 287951.4851 203309.3002 0 0 334512.1964 300522.9454 0 0 673548.0042 3212983.546 780425.0213 0 899449.6842 2110193.418 0 1508290.124 0 1074840.587 1445907.034 458905.2528 0 0 0 0 0 941471.152 0 509490.1014 330714.5928 587356.4014 1176186.806 187770.9645 1326894.595 467778.8915 387203.3646 0 1917214.587 299768.5472 618942.172 459114.2257 478816.4774 554658.8246 610497.3936 688522.024 170122.4981 359448.0861 352211.7419 262117.9034 225698.3956 - - - - - 196.0446 86.4 4 196.0626_121.6 0 837715.8781 0 263363.1248 2449786.297 2036236.22 913751.1724 0 1848603.438 2084734.418 2701018.363 0 0 1253854.429 1404531.777 2686413.401 2492295.609 995063.2464 2419000.058 0 2150282.248 3854065.784 963348.3656 1378651.47 2108941.62 1229780.798 1303599.159 1668949.57 2169939.434 959237.2285 871614.6449 828041.736 2647450.657 0 1672965.575 741325.5328 0 1474210.932 626373.6775 738196.2733 355502.8155 677297.4632 1152140.706 2026101.351 1627397.938 833199.8773 519845.2838 454093.9161 1277855.881 1365811.153 425426.8525 396631.6521 1437289.193 702978.916 1136657.486 1387307.194 1051188 843136.1984 1180433.566 0 675460.9777 1099149.754 1902250.34 1203317.21 0 0 0 998580.337 1311370.533 0 2263662.517 0 0 0 1940178.381 2357240.929 0 565107.5662 1414489.393 0 0 0 0 2183554.338 1195123.35 2449574.02 1720514.71 1394243.392 620168.8501 0 2152163.961 1474756.999 1968393.569 323309.7669 0 0 0 591466.0559 561013.2228 0 0 419330.6769 1819215.403 828965.8985 1562130.23 901584.7762 0 1122669.152 1286734.471 910525.9725 1458419.602 1000556.905 1761781.359 1748316.602 934567.2909 787757.1067 1507822.781 1327636.448 728622.0914 983009.9863 658532.474 0 800263.4867 1021136.857 4913169.967 2727748.617 1021861.469 1079916.73 1453699.365 4075217.22 1989135.502 1266876.884 1216227.338 1012069.788 1168778.842 1072514.107 0 1012228.253 1219640.238 905464.6423 851639.8935 808840.2695 472330.6485 0 0 0 409905.607 443832.0145 528307.4295 696909.1606 1560558.511 838665.8381 741936.3995 646583.6001 1274860.868 275099.2971 1805897.99 1675842.942 2224255.785 916853.7191 1645476.672 1295417.993 0 0 0 2057633.269 1691537.97 547184.849 182163.1234 1831771.02 3540261.845 1533367.52 408442.039 2535185.356 1699273.069 2196009.792 1690367.59 0 1590487.766 2307457.098 1799017.363 1281620.189 0 1005394.447 631879.9573 1013218.846 1080460.787 0 0 491352.1396 0 C05539;C05932;C14706;C15503;C19543 N-Acetyl-L-2-amino-6-oxopimelate;L-2-Acetamido-6-oxoheptanedioate;L-2-Acetamido-6-oxopimelate;N-Succinyl-L-glutamate 5-semialdehyde;(2S)-2-(3-Carboxypropanoylamino)-5-oxopentanoic acid;Diethyl sulfate;DES;NN-Dihydroxy-L-tyrosine;Tris(1-aziridinyl)phosphine oxide;TEPA;APO M+H-2H2O;M+H-2H2O;M+ACN+H;M+H-H2O;M+Na Multiple NA;InChIKey=XTOKIEIBKARFSZ-LURJTMIESA-N;NA;NA;NA 196.0626 121.6 4;4;4;4;4 196.0844_31.5 2483936.938 6103254.581 2355762.895 1390274.636 1441039.098 1713819.525 486084.9688 3165094.996 0 0 1380348.233 0 3277871.908 0 0 1134119.244 651687.1304 0 0 5024132.959 4749968.99 2994466.34 3409807.928 0 1491499.994 1352349.811 0 0 1877779.194 0 0 0 3734239.802 4873043.463 0 0 4507361.461 0 845830.8137 0 0 412116.3087 0 2401271.706 964851.8969 1510565.127 1491830.242 1532711.287 5731637.903 3947650.092 1556083.478 1332300.904 1616863.979 1531826.486 0 5225816.446 0 0 0 1119858.262 0 0 0 0 3867335.035 0 0 0 0 1041224.52 0 6755295.132 1479171.51 1387778.959 0 0 2118719.949 3633777.485 0 0 0 8373139.214 0 0 0 0 0 0 0 2062875.987 0 2414493.707 1776218.07 1574616.621 1240153.98 1749090.739 3394878.105 3422131.063 1566210.981 1675149.257 1568233.967 1680479.153 782582.0319 0 4746100.62 0 1743884.161 0 0 0 0 0 0 1354628.287 1244942.998 0 752068.0181 2592849.553 0 0 1564269.374 1372087.959 1502616.215 6313906.341 0 1599600.047 0 0 0 0 0 0 0 0 0 0 8711230.124 1648156.88 0 0 1605114.893 1368685.984 1379879.542 1214536.995 3031043.813 4782462.291 1518199.343 1545101.325 1091662.651 1213107.856 0 0 0 0 0 0 0 8738010.16 5824876.406 0 0 0 0 0 0 4034039.554 0 1084006.954 1030441.529 2491720.892 0 0 0 0 0 3608857.04 660816.677 5126159.251 1881603.417 3991745.1 0 1450583.899 1721272.823 0 642085.8311 1011214.675 1201522.965 1259904.735 1891327.737 3643083.713 2824140.18 C07481 Caffeine;137-Trimethylxanthine M_[+2] Unique InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N 196.0844 31.5 1 196.0968_23.3 1558914.22 1339511.252 0 375135.0174 1412297.723 1310562.558 1549579.001 1082480.685 0 223804.7434 0 386249.6522 0 276750.357 336550.6988 0 4167126.274 2264313.836 294971.9126 0 240775.3111 0 0 0 1386051.275 1759805.585 1115191.295 325047.0325 0 286774.3739 264430.7735 264003.1203 3560573.117 0 262572.0679 295646.6429 0 272420.3684 0 0 283276.9278 280203.6821 0 259484.1151 1337330.527 1396331.833 6451782.497 12334419.94 0 0 0 0 1529964.952 1653713.474 77828.92492 0 116953.5069 57825.6447 0 0 117045.0939 15216.52145 25451.06279 47365.36366 0 665874.5671 4969894.094 273065.3135 55357.43636 0 29335.84317 0 1583335.544 1175123.944 0 0 4190501.08 2244820.219 3303528.478 0 1739766.493 0 10792562.37 0 0 85654.16409 5476888.899 2091435.848 0 0 2518377.185 704181.3218 1301837.14 1637206.839 0 0 0 1595757.535 0 0 1354300.241 1354850.747 0 0 4337755.62 0 0 0 0 0 0 0 0 14660641.2 0 1171193.154 0 0 0 4717499.679 1410489.168 1149100.51 0 2605003.673 7132872.368 0 0 0 2323489.238 3571217.985 2866322.759 2618406.335 4802853.091 0 0 0 0 0 0 0 1841581.601 1259787.401 0 0 0 351454.2728 0 0 1051904.231 1071720.639 2314147.815 99503.3631 87875.10619 59646.43712 45855.50746 64052.08915 78106.97197 3590774.043 0 58247.76556 2698561.03 59988.51792 0 0 5915758.694 0 3558320.723 1118662.59 846596.3027 889972.0853 1939197.382 75624.007 60655.87117 0 6504719.106 1129087.339 69963.64371 0 243505.0596 61724.75693 885753.5038 16394864.74 0 93672.11504 0 886023.371 904521.569 0 0 1385364.995 2005134.311 C03404;C07921;C10588;C11820;C16586;C18622 L-Tyrosine methyl ester;Metyrosine;Metirosine;Damascenine;alpha-Methyl-m-tyrosine;2-Phenyl-13-propanediol monocarbamate;L-Homotyrosine M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=MWZPENIJLUWBSY-VIFPVBQESA-N;InChIKey=NHTGHBARYWONDQ-JTQLQIEISA-N;NA;NA;InChIKey=JQVQIZWJBLGVRW-UHFFFAOYNA-N;NA 196.0968 23.3 3;3;3;3;3;3 196.1077_84.5 0 0 0 0 0 0 0 0 559368.8356 608126.9531 0 792825.3591 0 476086.7807 498760.1485 0 634055.2968 0 454168.3671 0 583995.9036 0 0 602566.1574 0 0 0 464378.0485 0 0 508104.9241 787436.6375 540719.5542 0 0 628696.3995 0 442491.1085 0 0 444664.8491 559716.0074 0 453635.7897 0 0 0 0 0 0 0 0 0 0 804676.6065 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148711.2292 0 0 0 0 0 4578544.675 0 0 0 0 0 4710630.815 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156075.5367 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126285.2513 0 0 0 0 0 2491711.876 0 0 0 0 0 0 0 0 280940.7112 0 0 0 0 0 0 0 0 132928.8376 0 0 0 764392.9129 0 0 0 0 0 0 0 C19581 alpha-3-(Nitrosoamino)propyl-3-pyridinemethanol M+H Unique NA 196.1077 84.5 3 196.1262_23.7 682303.1492 1586186.105 0 373881.1168 1085014.566 1036871.474 659601.3778 0 2518935.415 370001.9068 0 0 0 405006.1109 477197.0407 5195488.344 434385.7347 633013.7834 376727.3154 0 333005.6874 0 0 0 700497.7714 0 1114271.922 1209051.783 0 417475.4123 1373822.043 1504229.967 0 0 388600.6162 281824.4837 0 1243375.286 833090.1868 0 997501.1011 683863.7817 1613539.805 474589.8896 1184363.343 1449797.351 0 0 0 0 0 0 402271.29 0 182930.6569 962528.3289 1159096.496 170683.4127 158328.7665 0 193052.4368 146380.4691 138966.9973 1475831.384 1050010.819 1213197.328 877256.3008 1310444.333 743159.4772 3814745.484 1345737.165 0 971000.0863 1043497.095 1212531.709 474074.804 1298937.957 1340410.849 668093.0299 1529404.441 1859892.595 0 1387700.549 1260299.93 2072088.433 4192538.388 872529.5883 1243904.37 689382.5617 1294661.717 397658.6493 1650331.698 749201.6927 1456037.955 0 0 0 0 0 0 850591.4798 454387.4284 798972.1978 0 2624447.786 1006118.921 2589613.548 0 1408577.882 54096.13103 1184303.088 807865.2885 1915510.081 1239028.769 1067647.362 1890226.66 1760899.936 1829909.921 0 2613787.486 556962.5232 0 4940287.986 0 0 0 1772192.311 1158484.067 1331554.583 0 2010791.992 2807759.77 0 1485778.247 0 476296.4601 2159492.744 2734766.29 0 1714200.586 1119749.411 172789.7372 25140.46687 74164.44724 1646209.349 365222.9394 0 0 559488.9588 606662.1469 130087.963 197333.3156 191440.9188 494202.0694 824602.4626 547385.0354 284935.6152 557373.7651 0 5689912.135 1235384.885 705632.7373 0 0 0 0 0 896646.1003 455124.8411 1594668.027 1444826.411 367907.3647 1315863.954 3950222.835 2377498.116 0 1129444.126 0 0 640232.3018 0 1317328.216 0 1666531.591 478957.2018 561635.1651 550338.5701 0 0 0 0 C07539;C13963;C15404 Aminopyrine;4-Dimethylaminoantipyrine;Mevastatin;Compactin;ML-236B;3beta17-Dihydroxy-5alpha-pregnane-1120-dione 3-acetate M+H-2H2O;M+2H;M+2H Multiple InChIKey=RMMXTBMQSGEXHJ-UHFFFAOYSA-N;NA;NA 196.1262 23.7 4;4;4 196.1333_11.2 7574261.171 6446111.992 0 3081406.865 3147276.817 4952862.532 3175066.995 0 0 3160600.782 0 3403316.142 0 3312958.382 3196289.381 0 2934628.324 3333946.594 3231819.782 0 3210385.079 0 2941475.565 0 3095560.847 0 3062465.332 3262281.103 0 3198368.844 3221300.698 3235043.054 0 0 3058660.269 3262912.852 0 3140602.345 3205011.572 0 3142342.516 0 3190352.296 3275128.395 3105792.158 3725166.096 0 0 0 0 0 0 3440417.762 3658362.887 3361201.978 0 3714303.1 3573221.065 3250475.294 0 3082752.306 3012191.396 3017838.946 3019269.369 0 3321388.836 3308419.184 3347348.032 3027797.656 3120908.074 3347821.826 0 0 3106872.386 3166796.446 3292396.999 3904778.134 3236702.724 3194855.163 3182277.928 3628374.636 0 0 8373600.789 6042849.289 3271097.981 3112279.422 3190115.417 2907452.235 0 2935803.908 12411698.81 3478084.365 5041202.283 0 0 0 3104472.238 2356365.98 0 5330987.519 2950163.154 2992835.982 2380691.103 14871171.74 2372778.979 9404661.32 2401607.615 2396317.749 2621443.172 2502957.301 2419720.466 2452552.944 0 0 2436118.079 2540525.715 6910602.887 2173132.699 0 2491449.494 2281688.329 12773134.11 0 0 2286114.907 2242231.371 0 4943844.159 3021905.139 2459559.668 2526451.53 2572828.559 2290624.089 2227683.43 2342400.312 0 8817964.811 2265031.568 2376005.377 0 2613139.087 2736223.222 2689270.398 4892025.014 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 59813934.37 62398875.94 89628744.41 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 196.1333 11.2 4 196.1545_10.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149124.9074 0 0 0 0 0 0 587203.5733 0 0 0 0 0 0 0 0 0 0 0 0 103528.0889 0 0 121208.8719 0 0 0 0 0 0 0 0 0 0 104660.3937 0 0 0 1131341.535 0 91408.75182 100478.06 74361.51699 622708.0621 0 220076.0603 149082.9655 0 1881240.562 0 0 0 0 0 75241.80365 0 0 227072.3838 187425.4071 202035.3297 0 0 0 0 0 0 0 0 76872.01495 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 518635.3957 0 115038.1092 117710.4031 0 158466.4184 187198.1709 177248.4334 0 0 896826.1056 0 1090770.204 91208.62405 178218.2175 285265.9526 0 0 0 0 67555.43121 807720.7893 163116.7892 831234.0788 0 1084195.457 108692.6476 105629.0838 110009.3635 111337.7381 428972.9393 0 0 796490.3716 93190.58716 0 223018.5327 0 0 0 0 0 0 0 0 654121.2931 135683.6664 134947.3561 111566.9063 146062.6886 695544.9102 194686.056 0 0 0 113577.4511 82018.96655 0 0 0 0 0 0 115946.8834 0 229780.0522 267516.2109 1917648.548 0 0 0 122787.5424 0 0 798603.0989 0 80616.20882 0 0 0 0 0 0 0 0 0 - - - - - 196.1545 10.4 4 196.6554_47.8 0 0 0 0 0 0 0 1845817.755 0 4180389.121 1958655.624 4348019.241 245948.6606 3517201.822 2675123.926 659917.9197 422492.6396 1112704.247 2055421.976 275027.2354 1202154.843 203450.921 803083.3747 92206.41543 0 0 1582149.444 2084018.178 1780324.357 0 165404.3947 380582.5304 810490.7247 1567463.562 0 0 3050508.938 2157577.797 1140660.12 837627.1217 0 4768907.343 1182983.731 2448334.268 0 0 0 0 0 0 0 0 2177097.428 0 1992885.34 438481.4227 2237770.712 494682.4831 0 1017581.791 3354496.505 1522259.435 0 0 1655900.485 0 381151.0182 1104919.9 1425920.31 1600011.238 4352764.181 0 553538.2179 1860056.198 2256300.271 2778889.47 937574.1965 2560330.7 1916279.068 5016638.631 2623347.696 812060.7442 4509871.838 883601.1544 824631.2583 1017703.791 1338233.413 516864.8612 2563668.297 2893794.618 1375895.372 860202.1924 0 0 0 0 0 0 0 0 717915.1895 163840.5835 478150.5621 0 1429025.726 2682936.386 0 176805.0083 4783856.382 0 1277270.226 925643.9104 1060161.697 1039886.415 3060714.627 765002.0833 1929885.835 709674.2401 852741.1721 3317550.762 0 0 788699.4449 1108592.547 1052506.32 1154034.993 3411765.275 4192541.388 785689.3942 1028871.332 834077.6837 2216440.533 1109679.306 3741656.045 1673333.314 2448764.788 933709.4814 618742.0173 4136997.807 2105166.803 1417346.92 0 0 0 0 0 0 0 0 885776.5347 1441320.407 447021.7815 1809764.23 724407.8829 2751940.653 1481431.596 0 0 433166.9725 939801.0255 0 2876491.517 0 0 0 2851887.468 786288.579 525397.0937 0 1113504.399 2208659.567 1700382.629 1187367.044 3234106.172 2197861.281 816324.8313 3604838.845 2589583.072 5452124.491 874513.2126 1424418.884 1230572.54 1492885.292 0 1889166.618 151271.4732 0 0 0 0 0 - - - - - 196.6554 47.8 4 196.8461_153.1 0 1121209.297 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 405223.4069 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 620537.7763 0 0 567835.7073 601448.9539 0 0 404205.6728 0 452057.5241 0 0 0 0 0 579691.9219 811152.9087 0 616030.132 594732.0413 725913.6723 0 0 0 0 0 961235.7819 0 0 0 0 0 0 0 0 0 0 0 0 0 0 475696.2617 0 0 701058.7872 0 485646.7509 591886.0461 1436020.033 1431191.356 903113.2553 1055159.083 1056112.606 994130.4382 0 374399.2267 0 0 993200.4246 0 0 0 0 0 0 0 0 0 0 983529.4107 574748.058 0 0 0 338535.1159 423864.6701 0 782427.5411 1727677.645 0 404464.7164 0 0 0 0 0 918299.4362 323761.7216 0 0 0 0 558285.4054 689758.1195 430564.9062 0 596271.1511 696474.5298 1133925.693 1046213.981 1098984.373 0 462013.2798 522282.0985 0 0 440098.7883 0 0 259488.6491 0 0 0 0 0 449545.1198 0 0 0 0 0 399511.527 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1268604.396 1084585.235 1056192.439 0 - - - - - 196.8461 153.1 4 196.857_52.1 1784306.287 20304580.37 9306815.271 8698405.868 1807151.809 1416062.598 1013665.81 1949844.992 1427600.282 1936917.795 2000393.198 2249167.733 1248935.99 1148626.742 1407483.275 2184426.028 1997834.88 1553724.898 2028568.363 1123991.011 1303276.969 1831116.407 1243184.246 1942119.529 827592.8261 2028699.927 1374740.049 2752995.586 1807619.722 2286220.198 1635652.398 1501580.957 1035608.005 1214884.435 1530203.936 1503858.266 884802.7595 1895444.887 1850575.595 1450788.418 1694359.393 1546519.425 1980865.096 0 1366239.299 1253754.779 7383823.08 7280694.998 14476419.89 22208646.89 9417319.092 9587798.392 1176980.559 1103130.001 2044114.185 1417076.248 1952880.19 1933899.873 1542085.066 2529695.259 2288005.938 2151871.647 2482126.64 2036078.18 2342180.768 2229620.035 2258305.052 2694432.648 2415787.373 1568078.664 1681786.624 1480826.224 1031478.988 1267345.562 1826674.343 1677715.573 1629819.458 1670872.626 1853752.737 1230176.15 927329.2115 1706219.43 1057678.285 2173858.61 1586038.422 2036051.114 1744648.843 1662594.833 1348947.032 1595181.958 1228443.4 1601492.972 0 1418937.651 7604451.421 7182037.145 13711390.03 16622597.41 9264640.347 9243892.396 963431.2423 717641.808 2046331.41 1348742.267 1062196.891 0 1819021.528 1403848.133 944407.3002 484984.421 1658862.916 1694508.816 2042170.363 1800001.219 1250230.752 1599015.492 1249131.071 3183376.052 6928099.672 1960752.098 1564077.919 1386327.623 925701.1861 1064452.679 1682436.053 1394190.607 1537582.774 1591526.976 1422048.33 2191324.687 0 1474731.693 1005499.533 944854.4396 0 1708733.49 1390071.881 1843563.323 1631351.448 1549472.364 2555703.519 1297931.888 8391668.267 8603901.302 13884134.22 14495948.45 7754872.026 7627584.227 700705.6785 1213679.189 2610987.49 805471.9338 1844495.459 1289627.207 1775403.662 1666912.279 2926997.23 1678593.664 1766216.2 1644101.289 0 2209187.671 1369729.943 0 0 1119260.823 1437444.052 1096335.392 1199975.552 1278236.325 1274651.695 0 901245.4522 1948131.218 1820250.968 0 1936896.151 1020511.675 0 1544977.128 0 1604182.671 1105512.114 1531793.05 2296093.457 1451928.526 1467326.763 6339826.148 7767893.95 17079611.02 1637587.862 - - - - - 196.857 52.1 4 196.8571_161 0 0 580806.4053 426023.4367 0 494768.6307 814535.4482 0 0 677862.6145 0 0 1221808.066 1410472.686 675689.4313 0 0 543276.9491 0 922784.3204 0 671211.7065 744530.9456 0 709366.3514 0 921130.9369 563556.9696 418140.8384 0 785956.495 0 605368.0749 835270.8258 919729.0029 0 0 875292.9297 1564135.262 757497.9077 978688.5518 506962.2826 839780.0161 0 0 970816.5336 2014602.506 1170412.337 1489887.034 1036899.04 1433782.137 1254814.097 1340092.312 1318694.918 568350.4337 1000537.229 775784.4887 884886.0705 1339343.623 995473.4031 1178489.145 1011408.726 851697.9525 763541.7413 710931.793 1111832.554 1176094.826 856316.0533 904928.5247 1122268.984 1474773.354 0 1338709.272 892894.5899 873874.0738 908041.8184 882546.9821 1017793.255 935964.2422 519646.7178 663868.7011 585052.5326 706241.6655 0 1009661.03 1292112.738 591575.6243 993709.5586 1072453.055 487184.8411 453503.8414 716641.2746 0 420297.4744 732066.9199 1169629.872 958037.6529 858839.3995 1604385.366 668094.1865 442561.3524 986634.4739 1049466.928 1194300.849 1098842.272 0 0 1486232.398 1371906.279 716443.4204 792034.7107 0 0 894529.1413 1183801.517 0 0 668721.9647 0 0 1156767.319 795575.5629 0 940629.7602 1320716.951 1156046.311 35643.80986 953395.4741 931148.1323 0 0 1087738.852 1081765.598 459427.8751 0 730304.2117 1432295.06 0 632122.6514 864611.2904 799856.5284 912388.7227 1136195.454 629862.0006 1038752.669 954314.461 1183395.614 745885.6445 1026011.798 1075192.745 0 1188558.983 1129980.287 1251033.278 885626.272 1124463.704 718521.1183 1270761.943 0 713839.9044 0 694592.065 0 0 0 810983.9723 1010050.171 1348464.285 1011239.512 485941.0661 784713.2675 0 417695.1532 748965.8153 926495.3152 0 782235.0783 827339.2615 0 0 0 1452136.34 899193.6458 764418.8918 653613.6396 858418.6028 0 881267.6973 1253405.884 1597170.417 0 - - - - - 196.8571 161 4 196.8626_54 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1791618.183 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1384091.818 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2425931.481 1007975.771 0 0 0 0 0 0 0 0 0 0 0 0 954169.1476 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2220363.115 0 1054462.092 1326983.825 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1690029.746 1631635.002 0 0 0 0 0 0 0 0 0 0 - - - - - 196.8626 54 4 196.8651_57.3 253877512.7 174792216.8 168221205.6 163738577 359829526.3 351378275.1 275821270 323551400.1 341322203.5 361861804.5 335508275.5 360210310.3 332398644.8 373463016.8 310198550.6 402327999.1 315615705 269579460.8 384458067.6 293722912.9 326918370.9 378437294.5 230025863.6 309604027 336186596.8 358247123.4 285760063.8 332833989 352628242.4 375597408.2 351856125.9 344544156.9 338670451.8 372907931 378694564.6 344020709.3 353621935.5 351801986.5 290450262.3 330428471.1 358471806.3 380303365.4 394827522.2 392389170.4 337285657.1 348208763.6 155852607.4 154524210.1 147480213.6 148336159.6 172013748.8 177576210.1 264469406.1 254979402.5 378769477.7 334188235.1 329850439.8 336519863.4 339835046.7 342946699.5 341016815.7 343288961.3 399640604.4 369062353.3 364928305.7 317760798.1 323265112.9 346493009.6 327776450.5 336045591.7 329616691.1 364426708.8 226063358 220796039.7 341163933.9 377001434.1 352838669.3 312580832.8 353420257.1 356320893.9 369000248.3 341926781.5 352896404.9 372881077.7 360210129.3 351363051.6 342259599.7 360831123.5 345292593.3 383345126.6 340851157.9 320017698.9 325703782.6 319007235 148911765.3 151163193.9 129454525.3 148096503.5 170995603.2 175915273.2 230423756.2 236654771.9 358380275.9 340134783.9 335290592.5 360006252 335866130.7 401880644 373039520.4 309525486.3 332021256 304082069.8 391190202.5 334449566.7 316407077.8 345507044 338254849 327145705.1 344219395.3 351895069.3 231473839.6 225507292.2 332432276.1 327283999 346959815.2 344726536.6 342143637.4 353386006.5 406891157.2 366149553.4 383601720.9 349162463.9 364161278.3 325195557.8 392438545.1 339797837.6 342217139.1 357472520 375108476.8 366090667.7 307620938.6 292035778.5 158138555.4 158296111.2 149558910.9 170224476.9 196535970.4 197098413.2 245638250.9 240765264.4 367699639.5 299478041 299611078.6 305757154.3 350681461.7 353469465.8 350182662.2 317655481.9 308975410.8 336805890.2 392467688.3 411844190 359754317.3 344792669.2 324175297.9 324431822 340920858 241308257.1 247951691.7 378489890.5 359133756.5 340639429.5 258408322.4 337910110.8 387484310.1 444594361.8 364988374.4 301741575.5 326585622.9 329247413 350881071 350902950.9 345317754.4 358810817.8 384457634.5 296687629.4 312944153.4 189227754.5 192800705.2 174816005.2 319843651.4 - - - - - 196.8651 57.3 4 196.9614_48.8 0 900068.4165 2138856.666 2885928.212 0 0 0 0 464118.3876 0 0 0 0 0 3975022.435 0 314775.6302 1292024.278 0 1374410.769 0 0 0 0 0 0 503565.3515 1433380.96 0 0 1118998.616 1561977.912 0 929398.418 407397.317 0 0 0 437057.2587 528947.754 1716665.646 0 0 698903.1536 0 0 0 363662.7061 0 71815.59761 0 0 4857789.254 3292681.279 0 0 185919.8705 2388818.282 2800087.211 1066314.209 1358482.22 0 0 766428.644 206714.4436 255572.2081 537478.9307 2288103.495 1648666.019 1592437.52 495478.0248 0 883928.876 926741.0663 775614.8864 1422673.447 1241883.624 908901.7517 852661.0173 1024732.827 774524.5465 630099.4623 492806.5275 0 714856.0887 0 1092424.718 1167837.457 456187.2039 669198.2856 1083657.294 2817887.232 734718.4377 784768.6585 2027723.572 0 0 0 0 0 116023.5129 208371.9441 0 549413.2332 0 2484400.63 1391008.79 40730.0739 0 0 0 296807.7443 2357518.903 3655152.195 875912.5487 2107185.928 460255.6329 334863.4934 756700.4124 769192.3823 1231541.513 1190943.039 1547485.751 2291080.727 0 514492.6161 975161.6407 1921956.07 0 4054729.563 632260.5808 2091250.911 1522137.055 1030602.291 1013693.829 684837.4522 714162.4758 906130.4679 262400.6993 643351.2243 1048001.473 923578.2085 393431.8489 0 0 1698257.843 0 0 859033.7801 356578.1164 788976.0806 0 696993.5219 1275833.073 698170.1135 998559.6342 182329.4262 0 1428862.252 3869527.108 0 352107.996 0 0 0 684541.7064 0 864490.6387 1031876.056 161105.0976 3066127.708 703524.1943 613780.9782 757897.9308 1798746.514 0 814261.9164 677518.2001 0 0 907890.3474 1062302.566 1071513.312 1344780.558 943815.4695 1005619.898 1013382.833 421110.4387 0 7339117.609 0 C03076;C04706;C04729 4-Bromophenylacetate;4-Bromophenylacetic acid;cis-2-Chloro-4-carboxymethylenebut-2-en-14-olide;cis-2-Chlorodienelactone;cis-4-Carboxymethylene-2-chlorobut-2-en-4-olide;trans-2-Chloro-4-carboxymethylenebut-2-en-14-olide;trans-2-Chlorodienelactone M+H-H2O;M+Na;M+Na Multiple NA;NA;NA 196.9614 48.8 4;4;4 196.9826_46.2 0 0 0 0 3194167.019 3796943.314 2749795.881 7316064.073 4229764.042 5843842.965 5993619.514 8357371.989 7999216.626 4566109.715 4672815.709 6994707.554 5150641.507 2684391.609 3985824.101 1471159.276 5259765.713 5842452.098 3261708.55 5168349.174 4163135.131 5295436.385 2053660.085 6281271.758 3817052.571 2322929.394 2035999.016 2318959.537 6054078.904 4205812.46 422611.4385 4538978.269 4166357.234 4545107.458 0 2373155.12 2720905.686 6720548.137 4285051.554 3917667.526 5295208.843 4483711.195 0 0 1927379.49 5164987.984 0 0 4161342.547 3770774.932 7290241.647 3832337.154 3327811.558 3814029.35 3617002.52 9749458.456 2645373.341 3389031.708 3970806.727 8933212.403 3238911.143 2726216.831 2000867.106 2423096.345 4671866.35 7412886.688 1911131.397 8533050.42 1918834.944 1829917.781 4396286.286 4332322.017 2846500.438 2245087.424 2974048.802 3191659.874 3651973.919 3344029.662 4856751.06 5636038.175 2793395.83 6812484.401 3513168.973 2420209.032 2891316.165 4798074.475 2403197.085 4277628.466 3885043.166 3419671.3 0 0 2355866.264 1594473.057 0 0 2582154.021 2294080.298 6337521.379 2846789.383 6020641.263 2902441.481 4270240.878 3273428.021 3993404.497 8189083.988 10719501.29 2703322.1 6112060.841 5681209.67 2897475.392 3103489.523 3646741.242 4269925.535 1985668.056 3643073.779 1455113.084 1408641.242 3080782.171 4099684.438 10636444.03 4938385.652 2269112.274 2198342.637 7651581.326 9369992.8 4595632.33 3955071.461 5918697.379 2066338.829 5958709.743 2553954.135 2595344.86 2574319.122 4346838.654 1972563.161 2535533.167 2705469.705 0 0 2341599.146 1871889.947 0 0 2519350.421 2133314.936 6275410.428 2135418.718 2368487.961 2701179.549 4608800.669 4485460.221 4367022.728 2097411.37 5359532.173 5502863.143 10754210.95 10232166.82 3663805.226 3104697.75 1735207.195 5314840.095 4471949.849 1592404.648 1831260.118 5450165.829 7124595.509 2400203.594 1649788.043 5115071.019 5883496.975 9267141.589 6050740.903 2325461.148 4567082.069 5009546.854 2739512.941 5414010.345 3229837.771 2762065.212 4627882.231 2893317.688 2720775.955 0 0 1802131.921 887564.6315 C07280;C14181 Rhodanine;2-Thioxo-4-thiazolidinone;2-Benzothiazolesulfonamide M+ACN+Na;M+H-H2O Multiple NA;NA 196.9826 46.2 4;4 196.9936_291.2 469945.7152 350504.8918 257669.554 191316.5577 366132.1058 410943.3224 428684.5955 542677.4928 486333.3699 470034.4374 366106.4103 494623.7977 420116.1232 650055.5014 757545.5036 1167087.061 1473877.735 942450.6477 564937.049 514340.7137 499511.514 521006.9933 669475.4649 563503.1929 764188.7543 320127.8674 538651.0599 676246.2234 1130639.238 1405390.802 961690.7429 619779.1985 614704.8264 485768.0694 368510.3919 307873.6697 476580.9664 490395.1947 693243.782 340549.5909 417831.8922 1097378.623 1113820.82 1126767.947 747748.9814 301042.7936 183816.8718 486550.8118 241159.7246 558475.3847 361047.2023 471896.0671 400559.3458 417200.3938 838563.7194 1086108.47 1363804.798 632121.5296 759631.3135 412701.1381 790500.0731 571320.3225 655428.6954 1556193.558 632026.367 503491.307 656076.2383 649603.727 401100.0586 821142.4114 405278.8244 508694.6197 402629.2222 273539.9588 373380.4135 449072.553 524690.6772 649657.6889 642812.5489 889143.8862 1284190.941 1170337.528 831502.0025 558994.0388 478123.7445 321023.5147 457849.0187 506129.6064 194054.0789 282103.8583 399629.5968 319756.8684 462651.2632 416350.1293 482124.5819 416746.8222 596940.5579 550710.9238 370838.6098 363047.9855 460569.8171 273888.5245 1086888.936 896000.4701 333301.5428 918526.767 597129.7082 719744.5676 579673.0641 620017.7307 997826.2455 886764.2109 694365.8779 1337026.461 853275.0062 648946.4875 506408.4036 426326.7356 301918.4606 553656.2835 471481.1704 238379.8258 208596.1964 236948.1359 254733.5446 386665.7981 591014.1779 765222.2737 841925.4408 677576.0599 608674.9266 352455.6776 369520.8043 531772.3032 192815.4915 636361.3078 496414.0418 981970.3221 310650.1632 527701.6217 616568.237 707326.7283 518522.8329 590124.2314 652417.11 907832.9196 226293.7722 0 387942.3529 395603.0317 509477.1699 303878.3945 481594.2304 556314.8409 705245.2598 394313.8428 539928.56 933011.1346 558219.0681 388110.2137 235326.4422 606696.5403 0 0 0 0 674517.9373 727101.907 230833.2332 972815.7997 388996.4464 566821.9332 605897.3966 752805.3638 707635.2454 531408.4972 844889.187 502627.1414 1047261.606 0 690526.3058 601903.4832 270792.2219 878994.7077 1036649.375 600599.8547 341439.0498 576126.4745 0 460806.1163 377836.863 C19115 Chlorfenprop-methyl M+H-2H2O Unique NA 196.9936 291.2 4 197.0008_283.8 3767451.85 1584148.688 1533764.091 0 2233102.857 358597.6225 945046.4086 744984.8887 1506365.666 694751.2549 1358443.423 1624509.988 1348082.033 847458.7026 2093496.668 1694752.473 1666051.471 1002062.619 793263.0834 1163338.25 821200.6232 1647949.31 1421140.392 2164015.656 1236388.485 1308809.184 1402980.048 742054.7441 1311706.306 1360269.652 1160589.733 2153875.731 1815751.72 674550.2928 427389.9746 410920.6224 1394076.392 1114536.666 1314175.7 968889.8706 651727.1397 2891255.793 1565382.658 2164204.883 1718525.172 809253.3386 693164.0495 777236.9222 146139.9923 699160.1287 746446.6435 596683.0173 1497342.443 477692.1456 640611.3104 847489.8564 1122266.379 1271997.52 1162931.81 856235.0654 560069.5278 1645994.579 805671.0184 4938091.082 1136157.554 794161.756 1027759.019 1723291.664 780952.7737 3827414.602 587372.9815 687311.6908 844818.0197 817269.703 844984.289 771414.6415 2717015.47 903458.7053 886179.2676 1415405.884 2953593.704 3523923.083 1857333.056 823834.1986 1940299.367 2174595.939 1106134.409 633035.2264 804884.3827 1116347.399 590930.3073 469304.2759 1228041.981 1207390.698 583193.8921 455790.6994 1728916.878 581766.4863 857851.3446 647143.2195 533516.5936 592847.9986 1404761.796 691490.044 1080289.45 1467604.941 3352542.69 3330333.347 929435.1823 788528.9705 3282860.321 3153903.424 2177418.765 1997924.287 806508.628 968956.6429 538638.6043 769670.6119 1826609.564 601898.9617 548574.3992 615752.8104 910406.1922 689375.3712 948643.9997 1980172.138 543990.5078 2366213.512 1797209.174 701028.0392 828103.5619 840191.8342 2143250.57 721464.9948 2552819.68 727889.7312 1263432.241 929420.8779 699064.9253 1295653.329 1277799.006 794178.5426 1041799.952 774289.9238 582997.0086 714738.8901 555236.1219 486030.9804 833583.5233 1174186.797 3091985.086 737622.6375 284319.1591 2323128.068 2675772.15 558545.0681 3164398.027 4546552.576 2161175.138 1264999.31 697630.6266 1045129.706 1195995.98 1208150.457 252210.821 941077.0741 1014487.997 551296.6937 641232.6001 677310.2288 2167672.136 820991.7065 1121576.479 710658.8197 1254170.338 1105689.684 1404154.226 906660.6617 2337559.794 463273.4257 1299063.635 574124.0879 2296384.847 677215.8251 1449626.95 1476707.327 826310.103 561370.4362 432034.4686 1525771.727 679526.7893 - - - - - 197.0008 283.8 4 197.0009_10.6 5374639.752 2880982.334 2341515.286 1654873.897 1699824.635 1860135.887 1568565.602 1435347.535 1557412.333 1378245.221 1348154.442 1522137.719 1396986.237 1546234.074 1488374.397 1339956.034 1316790.453 1474255.775 1419521.699 1311122.249 1004022.396 1505597.825 1332472.448 1232084.067 1429539.495 1118715.972 853659.3077 1185714.751 1396088.466 1443223.348 1506527.836 1181008.417 1410379.354 1277942.497 1314436.905 1256015.405 1298153.217 1169590.739 1284246.352 1109040.42 1472117.989 1553624.373 1099214.731 1359652.625 1172678.949 1296737.883 1178772.002 811182.1131 1074656.518 901630.8768 1034654.644 731996.558 932369.0242 1137123.297 1411220.671 1233015.568 1412087.177 1543892.449 1589974.266 1161855.59 1616142.675 1708396.295 2045741.541 1824517.845 2535525.667 2163645.075 1932401.93 1566041.753 1507574.507 1643156.47 1815946.143 1728745.557 1414272.265 1257836.011 1416366.448 1138389.234 1579025.258 1588643.44 1613427.154 1444510.281 1739379.305 2161568.033 2425397.116 1683810.919 1556673.024 1839466.675 2020984.15 0 1530595.826 1647627.651 1613649.367 947614.7487 1244386.35 1760215.23 1500786.318 1460761.165 1865388.997 1220099.164 861535.1936 1022004.984 1052390.628 1139413.614 689623.9707 1192125.793 1243620.592 1235653.988 1867226.223 1577881.957 2129096.274 1307538.436 2432160.623 1921690.912 1528328.54 2022947.914 1761777.455 1672224.634 1937357.838 1767319.579 1760507.719 1993602.342 1404935.159 1137516.559 1185181.273 1286893.749 963248.9537 1534992.965 1341028.879 1391676.973 2153981.551 1575438.206 1718515.219 1891580.222 2115452.959 1190199.186 2303164.73 1712498.991 1618830.852 1090833.457 2463144.999 1693889.478 1292868.219 1680070.463 1838042.539 1713329.635 1031750.438 1172631.315 1079099.496 1024735.319 1142259.923 1056441.683 933703.0363 1172162.238 1288780 1354190.372 1503707.364 1948901.94 1764754.227 1457664.64 2146990.096 1549875.938 1567348.912 1688107.078 1968905.16 1927130.497 1723422.447 1568007.968 1516776.793 1340440.51 1302549.432 1303964.491 2425741.159 1737622.418 1956517.067 1910151.89 1951359.025 2139275.914 1540576.287 1913678.098 1760481.349 1852098.924 1360241.106 1753218.782 1800847.878 1860287.603 2112466.86 1876711.927 1826461.057 1455018.78 1180625.498 0 1525515.839 - - - - - 197.0009 10.6 4 197.0323_188.8 5794199.382 2749997.493 5507123.89 5423798.703 87627584.8 87791346.98 11425124.51 20183041.03 31938386.04 43650487.76 46235134.84 30007779.46 28834297.76 39287453.45 12740877.11 27160696.19 14102162.52 11415784.01 24643744.36 22598557.7 41135803.5 66987722.43 41072532.18 29264438.5 90633190.68 91657194.47 20481367.39 20677931.97 20946720.35 14287640.9 15807311.19 25344882.17 33935988.17 25610437.16 37159567.9 36500724.98 32689760.32 33658721.82 21885234.45 35382555.34 25350142.58 34984349.02 26423764.26 22963642.01 62274759.66 88163134.79 6003359.373 5733369.815 3610256.556 12027393.66 60948828.12 58856470.22 24478165.52 23966683.31 28077274.35 8434654.826 14382968.82 12579931.41 21603053.7 26249891.06 11757637.47 27768308.5 80302878.45 22226693.31 32876911.2 11963376.98 11790028.95 39408588.49 16920076.56 22899566.2 20855092.25 33944444.47 21914005.74 21040452.82 32052697.13 50148382.04 20538304.23 6551060.693 9830439.664 12278700.56 5599838.392 8987126.512 25200022.39 33084478.88 36273998.16 27193131.79 29949443.77 23377434.98 34198537.91 69865487.99 29208636.98 46706628.83 115244987.6 95282002.04 37869055.79 46557143.07 9809823.687 145938.103 5883733.259 5826232.014 13047213.8 12348132.49 46081915.98 9015724.017 27645162.45 28912942.67 24795250.27 27782528.99 47217291.4 25241594.02 23328821.89 8962520.508 45558601.42 22559820.89 3243219.397 6289714.139 13814345.63 49000682.69 47405609.39 41089166.38 11091379.09 9672529.58 43609147.19 27271201.83 41898458.87 66941295.84 32194272.44 41733940.28 55737943.64 23438238.48 43209532.41 20722850.38 40815034.21 16881255.04 88594369.17 30857192.8 28852881.71 45183008.48 70990211.18 67056602.66 88579388.79 66990232.6 0 0 0 3467325.012 2247229.996 2730997.051 7942805.876 7969617.609 46348207.25 5340438.115 10753447.71 11809295.16 47599311.12 44217714.81 25322972.64 25279268.12 9786199.921 24343216.94 67609587.69 77572258.49 65165425.78 52120337.77 45999611.79 51075812.14 30948978.91 7766510.264 7123491.852 43453573.46 30823648.87 19883006.79 7631211.388 42907955.59 73423431.79 76349078.07 65524783.13 30551263.67 69801538.5 60348465.69 68332841.15 42903346.68 32467408.57 33712731.96 32137562.88 31596341.68 45972189.93 1688776.48 1838318.107 7525693.249 10016983.7 C03178;C03314 Tetrahydroxypteridine;Xanthine-8-carboxylate M+H;M+H Multiple NA;NA 197.0323 188.8 3;3 197.0412_70.8 14234487.42 8776743.747 11081950.85 11566833.13 67686130.44 67015327.12 12696615.31 17383302.89 21934864.52 29228049.4 29646343.5 20707753.46 19349634.36 30021945.59 16028580.68 29077509.29 20849245.76 15179891.34 21076851.24 18492323.6 28066463.58 40061403.94 28382086.69 22049068.15 64514643.41 65776138.65 16641480.3 23022753.34 26058452.05 21776652.7 21455990.46 22645102.6 22843351.18 20258147.86 25600308.26 23956619.23 22412207.02 25179790.08 18077846.1 24098037.25 21816377.13 33789755.27 31741325.96 30372971.05 63545659.62 64241699.63 11532458.32 11683210.27 9280455.163 13978209.08 45685885.08 46845593.2 27408696.79 27200069.59 22670527.42 11653186.2 16304159.15 13185620.68 18307308.36 17165954.25 10541466.33 19791267.48 45880348.83 19210652.51 22983618.05 10932839.32 9251577.878 27266064.03 13644414.73 15997039.44 16871842.23 26230832.07 24522865.44 24350251.76 21013233.08 32191969.44 19932746.25 11978394.35 16458268.39 20616039.02 13950924.54 20524650.26 33489257.21 27508635.91 27927322.81 18083695.11 24214690.44 18548718.61 26617966.89 47574395.85 24898314.02 34758916.11 82516581.95 79993206.76 40527344.82 40878028.95 12265155.83 3907418.661 11854795.29 11005287.73 18270303.56 17190279.34 26406721.19 6579224.543 16309359.91 22109567.97 16524394.72 21621637.22 33726137.9 22115485.02 25724925.3 17053496.29 53943649.88 33902507.71 12395403.15 16190115.74 15609213.46 32402637.31 31664836.52 27140926.87 16615062.46 15573730.47 28348770.54 17805941.84 21896727.48 38078792.8 23056298.41 36389785.22 43552136.49 27397773.02 50697147.27 18984543.17 27101733.24 15105142.8 47259580.49 23705057.24 21503424.89 31086563.44 44161970.25 45611929.42 71413805.38 69467084.32 9198074.484 8706278.865 3736203.216 4031639.61 4032355.126 4083501.797 9386030.638 9467776.967 32961097.78 4959200.665 10685719.28 10008152.22 34783925.31 35734026.08 27299084.17 31697497.59 14260720.61 20459462.2 49076699.68 52026408.91 42973250.48 37661596.24 31497985.78 36729183.84 26523981.82 8827641.81 8755541.055 45968797.71 42289175.23 32969409.04 12667120.34 34740120.01 50150555.1 47291714.17 47657467.23 21992713.48 35362609.06 40122608.1 43311404.18 29544785.74 26320745.82 34006422.03 36240968.17 39286282.06 38988484.79 3679658.055 3521020.551 4764430.151 19082471.88 C00379;C00474;C00532;C01569;C01904 Xylitol;Ribitol;Adonitol;L-Arabitol;L-Arabinol;L-Arabinitol;L-Lyxitol;D-Apiitol;3-(Hydroxymethyl)erythritol;D-Arabitol;D-Arabinitol;D-Arabinol;D-Lyxitol M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=HEBKCHPVOIAQTA-NGQZWQHPSA-N;InChIKey=HEBKCHPVOIAQTA-ZXFHETKHSA-N;InChIKey=HEBKCHPVOIAQTA-IMJSIDKUSA-N;NA;InChIKey=HEBKCHPVOIAQTA-UHFFFAOYSA-N 197.0412 70.8 2;2;2;2;2 197.0591_114.6 380328.9172 958695.8853 433329.2444 412151.6934 2824222.74 2911887.197 494398.5281 0 1921472.065 2689321.41 2703781.781 2424283.752 2035202.009 2085934.91 50653.3001 3462394.248 3231829.733 787365.8504 2479901.809 1054765.823 2781628.784 3506613.527 142406.5703 466000.8247 2931587.622 2883360.759 1255360.014 2108329.217 2270146.894 1570744.247 1362868.014 1776017.98 2734816.433 1879920.438 2188649.864 2250776.224 2332554.899 2143247.432 1487590.708 1748182.48 1637013.573 2624266.422 3148160.529 2525153.869 3027201.246 2949835.578 557081.7725 518284.8299 1156752.246 1593306.922 1342325.66 1658983.901 1955531.348 1040023.048 2623005.223 2081819.943 2671315.168 2336787.164 1935958.599 2636048.02 1416068.368 2220442.218 2235197.381 1548248.985 1583645.264 669509.397 1831357.964 515944.3323 2461189.01 1218847.046 1086476.595 1801978.423 1065566.18 874148.5853 485890.44 2259132.996 796703.5661 949587.1054 1091101.034 1958207.784 1226873.043 514052.6163 1967344.639 1829485.011 1925682.741 1828737.816 2939796.459 1361886.819 2049457.694 3805710.125 2249620.336 2734794.71 3148047.456 2791252.609 783171.8371 1125346.17 970707.7719 559920.7365 337469.7776 568045.6866 906900.2747 801168.841 1590510.748 1200041.311 2078190.461 1596704.851 912265.1511 361100.733 1516258.811 837909.4768 2427649.314 1762364.484 1718674.808 2517382.828 859490.1205 1623122.317 1606389.537 1945185.564 2088894.781 1990308.82 684547.0294 865409.1533 1673764.38 1824559.17 4847587.375 4253342.317 2064078.547 2428515.685 3038085.376 4379086.293 2980273.412 2481226.466 2851839.971 1814243.026 2493790.021 1889241.201 1718385.348 2056767.765 2552712.975 2075743.606 2423805.356 2213972.163 471939.7084 455161.4189 552463.0497 515101.3496 234183.8809 0 587531.4795 684794.4074 2438473.352 900278.3235 659166.6167 997605.7969 2413787.686 2406262.717 1182976.007 1147172.269 2088392.32 2418401.691 2032569.239 3118909.736 2624522.092 2342304.892 1592711.76 2473886.008 1920680.931 659353.0371 598810.1129 2823069.416 3715110.168 2590326.982 1040951.141 2990261.635 3781012.778 3031238.036 3083411.688 1904163.283 2606503.661 2868893.95 2833881.798 2464120.386 2001447.058 1586957.184 1855297.09 2043845.066 1898106.425 353276.8355 166921.805 579574.3362 682122.7829 C07723;C16211 4-Hydroxy-9-fluorenone;67-Benzocoumarin M+H;M+H Multiple NA;NA 197.0591 114.6 2;2 197.0897_69.6 2135686.3 2679573.833 1435430.401 1479920.708 285616.4999 314400.3817 0 0 679473.9689 777173.267 0 0 0 0 0 883816.6124 0 0 0 0 132655.2095 0 0 0 286864.3649 363122.884 927169.8313 0 0 0 81020.32434 0 163331.6356 0 0 424537.5966 0 0 0 0 0 83524.42917 1908863.434 291595.4404 213348.8264 153238.5096 1485891.654 1320364.539 3803232.059 1656357.796 922249.5016 933546.4575 0 175545.0736 1568102.069 351704.6667 0 0 0 0 0 0 0 0 0 0 777977.4792 0 439046.5112 753572.5198 0 0 173996.3295 294836.5818 0 0 2793565.654 0 0 0 607020.1697 0 0 401305.8739 0 478468.0394 503722.3999 0 0 0 0 327311.8473 260871.2819 263118.3739 981185.7629 928623.9907 1508228.043 1589977.587 978926.5426 926179.5322 0 0 0 0 0 3268145.184 0 1146746.278 0 628386.4184 0 0 0 0 0 0 0 0 657567.2668 0 209012.8027 592076.9326 0 0 644509.8937 0 0 0 0 0 0 0 0 0 0 0 509978.5784 0 584789.059 0 247420.7087 544228.8498 898384.3609 822433.0892 1539092.756 1410537.246 742281.3272 757006.4786 0 650011.3411 0 0 0 0 0 2135318.996 0 0 0 443521.2244 0 0 0 0 0 0 0 0 575400.2894 0 0 0 0 3158302.072 0 0 2642330.712 0 0 0 489005.6221 0 0 381543.8148 0 311121.6831 343502.2975 709153.9022 638015.7396 1031273.185 1508120.418 C00437;C01047 N-Acetylornithine;N2-Acetyl-L-ornithine;N5-Ethyl-L-glutamine;L-Theanine M+Na;M+Na Multiple InChIKey=JRLGPAXAGHMNOL-LURJTMIESA-N;NA 197.0897 69.6 2;2 197.0944_30.6 12154865.66 13632612.55 10939645.27 11031780.21 26747082.08 27030736.2 12099955.05 16158500.32 14502164.99 15886842.84 17559391.01 12012690.73 14258866.62 17039925.43 17471453.38 19134491.52 20106279.24 19689294.03 15013571.18 17664081.2 18971085.64 20000467.58 21733757.07 16717953.3 25724260.08 25757607.72 15761331.4 16537245.53 18313840.14 7539727.379 18314194.97 20027098.18 20764043.07 20267579.69 21021753.44 12316659.17 23485260.09 19022201.5 18673143.84 17479083.14 20729962.27 24012193.7 21362715.37 19061460 21765123.98 26572590.84 9990641.019 10053346.33 13441967.6 15428434.93 33219787.23 32224407.09 23109263.38 23001886.68 13796521.96 15783579.66 13630469.13 15222896.59 14463551.82 16645832.92 16772476.37 17114442.52 17158212.72 20455946.32 14386410.96 14008952.82 15288415.52 15571853.69 15485458.04 17131989.1 15111175.74 18161075.95 20686416.67 21115912.44 15320663.5 18966796.7 16190089.94 15577950.59 15884851.26 12459000.6 15806825.06 17537929.32 15470952.73 15604820.91 16765976.03 9401496.572 14988225.12 17449401.58 20530417.84 21164458.95 19750304 18857700.58 23311247.54 22814621.85 26325388.42 28503186.94 13833390.66 10083964.96 14583389.72 14995895.65 20357152.86 19689883.07 12636534.88 14507575.67 19638302.24 17773177.14 16244497.72 19923169.8 15674689.95 18054411.26 12013757.98 13527495.9 15882636.14 14605356.54 13447765.49 16289370.93 16943939.35 14846186.49 9371866.79 16249967.01 20799694.85 20884996.96 19648996.16 22146730.59 19162105.44 18030345.78 17315514.7 14553587.88 20852145.67 17080288.92 18373843.44 20109703.02 21422546.34 20996636.38 25494641.54 18904338.51 23006912.7 25056798.56 26981809.87 35269650.37 21301990.87 20973522.83 12238680.97 12169761.21 9371662.334 13235647.23 11046147.84 11877761.99 18116505.48 18872444.89 18126889.76 19447638.98 16235138.85 18738479.51 19915059.23 18394730.85 11705966.08 12243398.8 18358759.05 16033423.88 21618942.76 21584167.35 14706919.91 14850490.21 12609676.64 20905512.87 18842798.09 18260556.35 17570739.42 23291153.45 22487168.93 18111828.49 19062870.35 12904025.76 20230536.04 29363782.99 20757299.76 16528609.68 37781720.8 20108269.96 19034095.8 17599939.84 19990792.68 19738817.16 19804576.92 17332966.59 18742360.65 10596710.47 11043142.58 15194224.8 15017403.64 C14763;C16014 trans-4-Hydroxystilbene;(E)-4-Stilbenol;cis-Stilbene oxide M+H;M+H Multiple NA;InChIKey=ARCJQKUWGAZPFX-OKILXGFUSA-N 197.0944 30.6 3;3 197.101_91.7 55502690.64 19104772.25 15041122.26 19924925.64 23004506.11 23059809.23 13201912.62 11021007.08 12310456.39 16915945.47 19727924.57 10226346.56 22588949.97 28037148.72 15991598.52 22419134.95 8729811.11 6010511.751 16106308.74 16000595.34 19049471.87 43170975.8 6345515.098 11813507.2 28798613.32 27186498.62 17682371.76 19176005.89 27630513.69 17808175.15 17217951.57 14894499.95 11158346.88 12287425.01 27359486.59 6576221.101 23287956.46 22662145.68 11018513.04 19228688.93 31530845.29 27766581.99 27861359.11 22036953.53 34138957.1 34797068.06 36218690.3 35423487.88 34375243.09 30187481.2 24979539.42 26092071.57 10602614.05 11483604.44 12126822.78 10863717.72 9388367.709 8841466.091 15487214.18 12785814.44 11584781.96 24192095.06 50419903.99 26283199.9 22309373.07 12067249.63 6477720.577 13330740.61 16739587.74 11071289.71 11859324.41 13312212.21 11853554.69 11552019.04 22279312.06 29070502.47 17197100.59 10675695.27 22304482.03 28028414.03 20846426.55 25753754.3 43340441.08 29949575.47 32851471.91 25655790.97 20620830.64 12797953.01 20068310.06 34512377.62 14424269.65 10659773.15 36059899.92 35586906.49 36014163.18 36823278.4 32628735.98 25479073.91 37474285.44 35495748.56 8267840.061 7695105.222 26843719.65 7618537.715 15324437.62 14772985.09 20033119.67 25048915.68 37930548.16 18873218.05 20096009.53 13521476.14 42016020.39 26943092.71 7936684.394 10024744.97 13477334.15 15850352.27 15527431.77 24735466.95 7689215.482 7079443.701 9426520.166 21596681.47 3278504.845 20358359.87 26834276.72 14984176.24 31634577.2 22216402 28530192.16 13677965.12 24047406.53 12986428.71 47091408.19 14767129.96 15965457.33 19664759.79 33471128.48 19900147.5 31517672.91 30704721.96 33780527.07 36511498.42 29770865.84 23247942.62 30943748.59 30539213.88 12355287.49 12491820.64 19871170.86 13354192.8 13560226.46 13880583.85 18398237.75 20125352.58 26589173.42 14356625.96 12489504.59 14766491.24 39066755.44 35974288.89 28057892.5 19546181.37 20461779.11 15184217.05 13131367.44 12250697.7 12203415.19 28762257.4 16675727.91 12228112.15 8649638.031 21233859.15 23911317.57 25896823.52 17211096.96 11805594.34 25280543.6 18221795.26 21042869.39 16959776.34 23374183.79 18773330.07 26539209.87 26397622.61 25147697.49 32282274.32 31758270.93 25304925.39 71664026.19 C17232 2-Oxo-10-methylthiodecanoic acid;10-Methylthio-2-decanoic acid M+H-2H2O Unique NA 197.101 91.7 4 197.1172_261.3 1107642.826 1638475.792 1106472.706 1414547.203 1048662.619 958999.1565 1079129.358 682689.4232 743480.3611 648666.5294 753272.4574 900462.0131 1055203.42 704280.2706 921938.5042 1095299.663 855031.1306 1266960.652 744478.9463 831889.4276 758991.085 754496.2323 861804.7085 723097.3005 1085384.267 315756.9351 572604.6906 737195.1008 927062.3164 1251443.966 469290.8261 780387.6351 658908.1922 814094.8297 934138.3153 537089.7452 366516.7666 1088959.663 893792.494 862075.424 698318.8392 807873.2512 727263.9885 1284016.541 914750.5879 714843.3234 800753.8946 536277.5988 396486.5158 914193.5879 982733.1021 185160.6702 728937.0619 549919.8053 571437.7485 1020712.664 635196.0039 924783.7767 967410.1572 655379.9604 1332106.467 735212.4641 714697.1269 1270556.223 1786673.71 1226731.598 1068948.43 465993.8695 698336.7452 821370.8259 675758.2531 641952.8523 642321.9936 956605.7754 877361.4888 879331.219 1249619.661 886828.9542 651014.8807 953526.6681 955153.6242 662891.3674 1070719.918 578592.0586 1063255.06 1170328.5 815183.64 603590.1515 1153182.309 880635.5834 817851.2881 784834.3003 794642.261 1002273.503 906182.831 923632.4074 616705.0845 1169800.994 1030662.649 913113.0355 900830.0172 902216.6442 626366.2863 573645.4627 1038186.718 892538.193 1033490.363 1077573.855 801118.7712 837745.7395 961439.1605 1218406.495 549890.6789 1267659.514 860724.9882 724269.0115 681777.6119 1199538.325 755940.0525 511365.0113 904386.2327 618286.2932 1201579.188 1064585.677 846985.6756 802518.8366 726037.9245 449333.1696 960008.682 814366.5226 744176.5331 691264.7432 895996.4499 1125266.963 1062308.051 1177150.011 935656.952 687822.7538 955395.7868 704494.1053 591760.7309 672992.1047 499499.6432 779280.7225 825133.8349 997729.1815 889742.2107 1149645.454 618680.6769 1238907.073 1211601.423 1154808.021 630812.2376 609143.5643 918140.5572 1075813.703 1040347.154 864027.6463 697486.9231 1008906.279 749879.4488 793401.5758 515654.0954 0 0 815823.9462 1173113.033 862206.6427 762666.9093 487992.5194 875814.5658 626141.9488 612577.2822 1145764.126 872244.496 598564.77 839574.5725 750979.1976 592823.1781 1058963.895 1079401.169 741391.7759 864791.6873 965007.5382 763060.4492 601741.535 951062.9669 611119.2568 952231.8321 815421.0027 1153955.116 C09115;C17004;C17013 Isodomedin;Kalihinol A;Nigakilactone B;Simalikalactone A;Quassin M+2H;M+2H;M+2H Multiple NA;NA;NA 197.1172 261.3 4;4;4 197.1262_87.6 262996.9468 208842.9405 0 0 0 510385.6055 0 0 283855.3209 151390.675 289305.8951 977190.3004 374670.4702 0 0 580929.4971 281115.6227 0 141072.3728 0 358609.3701 190646.3383 0 203062.5137 569586.9439 610578.3365 0 0 110780.1073 288795.9046 221993.2782 126631.7137 370319.1378 1079906.297 104246.5704 2869372.198 296703.8274 287754.04 0 174362.1339 399742.2043 1008768.084 452569.8616 0 641076.8933 591759.9247 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309394.9077 0 0 0 0 420240.3895 1747827.823 0 0 0 0 0 192474.0217 0 0 0 0 166612.3431 0 0 263673.9467 472767.2172 0 346634.6645 200366.1681 235545.1828 0 319549.9125 0 0 309774.9327 0 0 0 0 138070.1042 0 0 0 0 169382.5973 136012.2466 291316.8638 76981.3425 129376.1632 0 0 1625149.808 354098.4365 0 279363.44 0 114062.5708 167222.604 0 0 381251.7181 254757.5909 0 0 220510.3873 0 343915.7949 1268261.492 224935.5706 245123.808 825381.9851 973247.7707 423406.3854 258500.3658 327271.5383 0 1070650.293 142286.3442 1835190.313 0 0 0 146205.8429 236278.5965 0 0 0 0 0 0 0 0 202328.9345 0 0 0 251834.0291 304662.6347 0 0 0 321266.7474 325703.1761 730885.1484 0 0 0 298311.5748 0 0 0 329359.2541 851924.5792 0 0 284208.3764 487762.7391 1071655.074 213494.3566 199362.3542 0 289963.1919 636207.4531 179408.6868 286486.7793 0 442009.3761 248695.8245 252896.5397 0 0 0 0 - - - - - 197.1262 87.6 4 197.1285_28.2 8644574.078 8833055.796 6696999.736 6705238.967 7619390.925 6876614.682 723640.1489 1767687.242 0 1632818.198 4961674.587 4432376.046 2289565.657 1459960.503 2316692.774 2925193.35 4976365.911 1817836.899 1918400.197 2699825.925 1920810.789 3482331.819 1404480.97 2554827.138 6759443.267 6672741.968 5578281.235 2578645.422 934882.1775 0 2984155.758 1803419.194 2477515.906 3020983.354 1250514.811 2214171.947 2343692.864 1566124.667 4039862.466 2660096.858 1838205.891 2324570.781 2515581.65 3103481.083 6103817.15 6942753.382 6051188.277 6469282.75 9796019.102 6773978.971 6156627.604 6607917.751 7130036.278 7960332.377 5879687.682 1616006.361 1905519.041 3397145.794 0 3543277.771 5890625.379 2533780.699 1615383.445 2620340.488 1838253.727 1729223.405 5495860.241 2480036.221 6614307.271 7036888.095 1720295.928 1485369.7 6729437.134 6671300.023 3082250.578 2258244.005 3456350.602 2440367.351 1552312.631 0 1570243.135 6719241.975 2030667.595 3160060.654 1458920.763 0 1876354.937 3506642.377 1501307.947 2530771.11 1541563.069 0 8599514.696 8350687.105 5295375.313 5727983.531 6293368.065 8031058.27 6270661.969 5906374.176 6708551.237 6562528.138 2797335.581 3875881.172 2829786.633 2421719.615 4806485.124 375648.2419 408569.8319 3951229.496 3260939.791 854647.3808 2287219.12 2657274.658 3311940.256 3736246.254 2066534.46 2497421.554 317229.8302 649131.3821 7379107.128 7271449.502 971660.0639 931163.0497 2463392.692 3351252.112 1302543.6 1978914.612 2548000.562 5519902.66 2190553.865 2729277.857 7111969.341 2927455.88 1849017.549 2047917.961 4149650.842 1677560.733 1514840.432 897082.2634 7633290.039 7232540.531 5437656.389 5592153.351 10369388.47 5658075.368 5504326.467 5486439.424 5154517.863 5322642.162 1062557.947 2264518.902 2595176.435 651618.8104 3016693.825 1679509.665 204848.835 4817599.629 1747317.29 2049201.58 0 1976723.248 6895866.688 7783160.797 10092303.67 2081148.172 791728.663 5666948.86 5041866.954 931734.023 1780495.029 1880425.033 2587079.761 266692.478 1438331.298 3023888.795 2456232.599 2169435.394 2277002.051 1102000.815 3567562.6 7956516.996 3492572.336 5004213.265 2000237.399 5311371.506 5728543.839 5487700.923 5345954.915 6452382.143 9494347.466 C13311 Fasoracetam;NS 105 M+H Unique NA 197.1285 28.2 3 197.1536_103.7 1601117.963 548572.0895 625663.5439 650555.7175 699653.7067 415670.1966 677131.4942 695825.7908 757201.6111 451147.708 919728.8014 644469.4881 449346.9665 750412.2898 820213.7085 840787.1876 554600.2726 888521.351 587426.7431 738399.8504 385419.7252 543765.2312 844805.9763 588287.7627 771876.596 677428.7852 460309.3436 535774.7182 535153.2048 1226953.566 726162.8087 637909.7372 434808.9916 429866.9535 305472.7605 1020850.364 702087.2049 563211.776 854081.3512 834785.1514 704838.1272 726984.3463 701299.6582 565970.8039 676672.8764 749419.4895 574922.4794 999313.6306 963938.8767 227680.2904 373646.077 398624.7181 728011.1704 463603.0197 826086.3239 952637.9383 927481.5209 994146.1882 831080.5468 570572.0046 953071.9848 998115.6886 756732.7905 2254720.797 1275906.163 1130056.863 904464.8703 556745.2402 759421.6566 688076.7423 755466.8515 744449.3822 454022.4559 819771.3237 695684.9214 394911.4879 722656.3772 756735.2995 518393.2358 583984.0771 511371.0732 654759.8207 472600.076 500303.7836 661268.3676 775837.2879 556369.9745 527918.9615 510088.6468 413803.4423 597372.1356 369398.0843 591670.0334 733870.6189 691182.0923 589655.7136 821816.8261 521030.7829 1100562.72 676617.3072 634313.6909 446678.9094 610301.092 728035.8744 949870.8464 649968.0079 548301.2159 600934.1953 709465.8873 737927.4504 751289.7256 969208.312 475256.4673 843842.1903 389862.6316 254578.9494 362837.0766 660880.6713 464105.1622 647870.9539 653989.163 626340.3955 682760.8772 686552.9529 724214.6961 810851.6308 984828.9531 736662.3165 631084.1279 1940342.637 949947.7605 497384.0459 574644.1058 647372.467 807009.6649 422185.7009 379016.9043 725416.6356 675169.6581 577876.1633 524932.2014 426858.3397 773602.7296 778648.7139 961055.8274 454339.3382 888858.8849 894796.1148 609258.3781 643388.9252 642731.2081 1019273.7 668394.5092 754780.0083 571807.6838 694104.6088 842103.2894 332388.1409 1047282.001 962283.4029 755407.0707 785164.8693 607679.5668 0 0 493603.5613 1040908.711 582379.4068 476036.7467 628690.236 752951.6056 603001.1776 579505.8397 351561.3379 985224.7783 544901.3227 592976.1615 506730.3321 1147289.1 476192.3786 1670629.839 488871.1181 765304.2074 510371.9008 679433.8535 561550.8523 364232.8219 795672.3806 531852.3679 514079.858 405843.8579 C08486;C09837;C09861;C09863;C11338;C12300;C12301;C12302;C12306 Ethyl(EZ)-decadienoate;(2E4Z)-24-Decadienoic acid ethyl ester;Ethyl trans-2cis-4-decadienoate;(1S2R4S)-(-)-Bornyl acetate;Geranyl acetate;Linalyl acetate;Bornyl acetate;(1R2S4R)-()-Bornyl acetate;alpha-Terpinyl acetate;p-Menth-1-en-8-yl acetate;beta-Terpinyl acetate;Cyclohexanol 1-methyl-4-(1-methylethenyl)- 1-acetate;gamma-Terpinyl acetate;Cyclohexanol 1-methyl-4-(1-methylethylidene)- 1-acetate;p-Menth-4-en-1-yl acetate;Allyl cyclohexylpropionate;2-Propenyl 3-cyclohexylpropanoate M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=OPCRGEVPIBLWAY-QNRZBPGKSA-N;NA;InChIKey=HIGQPQRQIQDZMP-FLIBITNWSA-N;InChIKey=UWKAYLJWKGQEPM-UHFFFAOYNA-N;InChIKey=JUWUWIGZUVEFQB-BEYHTBJANA-N;InChIKey=IGODOXYLBBXFDW-UHFFFAOYNA-N;NA;NA;InChIKey=TWXUTZNBHUWMKJ-UHFFFAOYSA-N 197.1536 103.7 3;3;3;3;3;3;3;3;3 197.1537_12.1 3988996.482 1761071.335 1271758.084 998120.7383 790785.34 1439724.713 600383.0689 633584.3493 511306.6322 762839.0883 639160.8784 314160.9473 458741.3114 432585.8633 621052.193 697052.9295 466436.5052 670936.2234 282274.5806 282316.2137 473179.919 418787.9436 863743.9654 180542.8229 617593.7504 965746.9168 150055.7926 474360.6813 460102.4841 264731.9904 194133.7333 392715.7619 409717.1211 376661.5568 191434.5174 204408.4477 382332.917 172541.7411 465720.6463 275595.9295 751055.1723 716810.1719 297397.8222 300386.1572 503417.7286 549498.1082 124483.2086 175764.2625 243469.0157 0 688208.5975 601375.4581 631320.9823 811723.5117 651333.1937 689642.6167 1188068.389 489097.5768 352965.4772 548038.6784 265648.2654 399466.2801 522792.6608 4921980.733 2070368.003 1366132.812 532768.9214 583849.8507 796696.155 726861.6028 112947.0565 83699.61578 559388.5401 646260.9876 0 606740.2915 578326.3289 394918.9105 456983.5535 514765.0649 247146.5058 362562.4871 271551.0379 470362.88 395317.0875 111383.466 214031.5807 0 332468.4655 323447.975 394122.5567 139290.7902 253239.9955 572722.7351 431929.7091 116312.998 400315.7727 595606.5925 565407.6385 314578.5213 611778.2536 724319.8682 456508.217 269761.4058 291323.6206 597043.3551 775758.6634 584762.6267 430924.8629 1092703.106 760040.4805 979297.6375 738821.2928 619267.3786 377240.2283 613404.4892 643159.8427 502824.0555 359568.0483 658341.0356 964683.0679 704782.5908 373894.3674 627849.3412 307149.5606 515111.9676 564033.7343 1178112.357 784583.0797 619018.6391 514537.2626 555226.3795 444962.0336 450845.5764 483218.5318 458965.0811 427697.5349 510983.0711 550732.9045 579960.2477 806884.3292 922884.9499 362502.6359 642509.7077 646317.1286 306845.7609 273235.9978 257769.9112 245837.8709 284920.8426 304127.1103 264209.4593 240039.169 243240.2413 299223.4319 290386.7368 302235.8245 309987.9851 302532.8912 291808.8999 287072.1242 313120.1519 262389.1569 5189488.436 7078863.684 273407.8875 284595.1831 260293.2326 309698.3991 293958.0204 306621.5063 279670.06 288130.3931 301186.1999 275833.6274 291825.6068 296812.6534 224322.0635 237539.4533 274629.5681 215377.4802 278924.8166 277583.445 305073.1688 320754.2007 296288.0074 307584.1886 273675.0314 303015.4791 259759.7759 979456.9502 C08486;C09837;C09861;C09863;C11338;C12300;C12301;C12302;C12306 Ethyl(EZ)-decadienoate;(2E4Z)-24-Decadienoic acid ethyl ester;Ethyl trans-2cis-4-decadienoate;(1S2R4S)-(-)-Bornyl acetate;Geranyl acetate;Linalyl acetate;Bornyl acetate;(1R2S4R)-()-Bornyl acetate;alpha-Terpinyl acetate;p-Menth-1-en-8-yl acetate;beta-Terpinyl acetate;Cyclohexanol 1-methyl-4-(1-methylethenyl)- 1-acetate;gamma-Terpinyl acetate;Cyclohexanol 1-methyl-4-(1-methylethylidene)- 1-acetate;p-Menth-4-en-1-yl acetate;Allyl cyclohexylpropionate;2-Propenyl 3-cyclohexylpropanoate M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=OPCRGEVPIBLWAY-QNRZBPGKSA-N;NA;InChIKey=HIGQPQRQIQDZMP-FLIBITNWSA-N;InChIKey=UWKAYLJWKGQEPM-UHFFFAOYNA-N;InChIKey=JUWUWIGZUVEFQB-BEYHTBJANA-N;InChIKey=IGODOXYLBBXFDW-UHFFFAOYNA-N;NA;NA;InChIKey=TWXUTZNBHUWMKJ-UHFFFAOYSA-N 197.1537 12.1 3;3;3;3;3;3;3;3;3 197.1649_28.4 2681694.463 0 0 0 0 0 1412968.456 4269001.331 0 0 1963751.43 4259569.992 2228891.788 1458581.123 0 0 3549219.395 0 0 0 1892980.668 0 0 914025.5193 0 0 1804136.12 0 2643703.703 10120065.82 4831833.257 0 0 4331455.419 0 50683944.54 2855419.811 0 0 1727089.497 0 0 1238217.21 0 0 0 0 0 0 0 0 0 0 0 4530397.449 1921941.506 0 0 0 0 16950974.79 2402285.044 0 5453030.109 12870479.45 0 785195.0772 0 5381814.244 4549705.741 7240219.404 17101533 0 0 0 0 10212699.25 0 7398897.741 0 3100232.555 0 2389278.319 0 0 22506401.49 10543990.22 2056158.183 1008543.224 6512432.529 3513877.182 0 0 0 0 0 0 0 0 0 0 0 9145078.676 0 3526864.418 1698540.613 5081447.488 0 0 0 7938992.068 0 5288330.714 0 0 0 0 14474563.43 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3854027.123 4324437.387 0 0 1891846.042 9229859.507 7843432.222 0 0 0 0 0 0 0 0 0 0 0 0 0 1502284.897 0 0 11743099.92 40272645.06 6010856.419 0 0 0 0 0 0 851613.7958 5788715.897 0 0 1897299.436 3402982.814 5460831.738 0 0 0 1672823.101 3599027.695 17640865.4 0 2433084.914 0 4100872.09 0 2041348.805 0 0 0 0 0 0 3139041.214 C08380;C14390 2-Heptanone;Heptan-2-one;Methyl n-amyl ketone;Heptanal;n-Heptaldehyde M+2ACN+H;M+2ACN+H Multiple InChIKey=CATSNJVOTSVZJV-UHFFFAOYSA-N;InChIKey=FXHGMKSSBGDXIY-UHFFFAOYSA-N 197.1649 28.4 4;4 197.2894_60.1 1705148.844 0 0 0 2343991.258 533857.6962 501908.5731 410656.4092 0 1420214.524 1222246.605 1057233.406 450918.1366 1401264.223 3154928.021 526906.1941 1713010.843 2679132.935 1221061.956 873858.7006 1648926.857 805170.2219 654639.9065 3993969.463 1457987.708 3094106.371 0 1611985.416 1004043.437 1410767.42 563944.9624 927281.9585 364161.9932 1231708.197 2226117.735 842550.3802 1667200.693 1094044.085 469395.915 439701.6745 588092.6375 2322451.743 1560947.802 1190569.777 1008279.05 3763020.45 0 0 0 0 0 0 1508758.711 2117530.273 613247.8461 1266772.663 437606.5407 1352285.416 0 593101.8606 1228983.266 3081097.338 0 567557.8499 1437408.512 1666569.595 3289542.052 528511.0347 896021.2914 889892.8503 4215786.329 0 1760369.08 1208675.716 4147940.132 1556539.705 0 955752.8981 768266.7479 399463.2031 1381314.115 552428.2035 341586.8371 970525.8441 0 3249481.698 4409375.934 1092020.732 572850.4133 500235.2844 115923.4727 413494.0835 2043274.352 2183840.066 0 0 0 0 0 0 1377046.653 1442080.794 1655327.358 0 1656957.254 4444338.802 448313.2298 0 2159287.579 0 0 865318.3466 2012086.417 1382430.397 1284700.657 468874.3864 1822015.957 3418315.746 862153.8612 1145151.171 1241085.422 1217555.156 1100100.566 2747004.041 4831532.335 676691.2552 2080096.135 1079901.231 1486392.441 632429.9848 669122.6311 2349361.954 826137.2038 1437397.887 1096934.379 702800.5578 565498.9221 722074.068 1499514.316 725157.8841 1156717.524 425543.3665 0 0 0 0 0 0 529668.8196 2408871.688 736272.1723 4218963.437 738513.8041 643243.3366 1436907.514 1875773.634 0 0 3939119.76 997978.4442 624169.495 1442391.284 0 0 0 621690.4389 2423564.522 906143.4412 565598.198 666772.9605 1916629.809 5686645.697 412839.3829 1055220.1 1068025.042 991349.733 961276.0783 2979565.885 860650.9389 930110.5268 1036017.8 2320937.412 1236563.475 668504.9126 914690.0816 557216.7641 462241.8789 0 0 0 2397749.168 - - - - - 197.2894 60.1 4 197.551_108.9 0 0 0 0 1533135.422 1214463.46 0 0 0 2232611.807 1347550.548 2101723.445 1531126.698 2129760.096 0 1793801.087 0 0 1288099.135 0 1584616.561 2021058.918 0 0 1459070.605 940710.1199 0 1316104.316 1377433.018 0 3331842.379 887830.6488 2110659.542 2346301.98 1057070.402 1448179.299 684519.3192 743192.8903 474409.1909 0 0 1573915.425 2183569.376 2362397.02 1242175.646 655883.5509 0 0 0 0 0 0 0 0 0 0 0 0 0 1242835.534 0 0 0 0 0 0 0 0 1651670.575 521528.8014 0 0 0 0 2841073.278 1176880.062 464266.4409 0 1503901.09 0 0 0 1537263.857 1093932.793 0 1172311.701 0 0 4361658.081 1045163.574 0 0 1382889.286 1279878.597 0 0 0 0 0 0 0 0 1079501.615 0 1529285.698 0 2164212.487 1722890.873 1455436.903 872014.8527 0 4305497.204 779362.8497 2080150.779 3157630.163 8332773.516 2193877.154 906241.7207 1422396.245 923485.0729 0 0 1153695.185 1129884.371 1326984.787 1162774.818 773008.3621 894905.5691 3069970.494 1705206.301 1151559.588 1169079.514 1706753.604 514247.1986 2835163.661 763278.5105 1749753.406 922049.9051 1236225.699 0 730044.1259 425077.2556 0 0 0 0 0 0 0 0 1463533.076 0 0 0 1217392.97 1228180.44 0 0 1482870.983 1436652.445 1537525.261 1815644.157 1281664.094 0 0 1239400.343 0 0 0 1435214.095 1822800.866 1089975.526 0 1010802.528 1966215.341 2237412.612 1834730.66 1155274.428 1385731.645 1229711.025 2044520.778 1070040.179 0 849460.6448 1062617.841 722991.0204 1834077.968 1282191.16 0 0 0 C11161 Ethidium bromide;Homidium bromide M+2H Unique NA 197.551 108.9 4 197.574_105.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1710625.827 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1563369.091 812371.5572 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1435233.226 0 0 1404764.642 1272767.993 0 1294570.407 0 0 0 0 0 261474.0314 1066820.048 0 0 1004810.863 0 1467405.044 4487938.698 0 0 0 1298767.678 1132272.737 0 0 0 0 638151.8395 1467595.853 0 0 1975919.299 0 988541.8255 1864088.983 1684405.27 995532.3388 2106608.959 2266155.95 1444231.103 675229.903 1468413.259 0 1537172.089 745205.4101 710610.0356 905360.8601 927887.8895 1047008.596 1282775.059 1102024.366 0 0 0 0 0 0 0 0 1389645.348 0 0 0 639376.6228 2159225.073 1459751.697 1051098.675 3738404.348 461663.5553 2602644.239 2873347.495 2387938.225 1364393.397 1237572.025 1824139.238 0 0 0 4042575.08 2336211.529 679564.2496 0 1984215.321 3532341.396 2615716.819 3235940.186 0 3005894.645 2612775.85 2918740.228 1449894.271 340959.7685 0 1727157.102 1318919.573 970089.9445 0 0 0 0 C11797 Tifluadom M+2H Unique NA 197.574 105.3 4 197.8721_94 340607.0617 0 270172.4106 264799.3508 883426.7843 187353.7703 0 0 0 532502.6069 0 0 0 149289.3236 127847.0281 1813715.778 0 0 0 0 0 162755.3762 0 0 0 0 0 0 245095.776 0 0 0 0 0 0 0 0 0 0 0 0 1228591.198 91794.46776 58081.39982 0 0 261182.1949 305623.5569 387035.4185 0 202746.6759 312100.1616 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173794.6623 0 0 0 0 0 0 0 0 0 0 0 225936.0262 253446.8205 668283.1365 412910.9561 828794.8597 80239.7471 0 0 0 0 0 0 0 0 0 0 0 0 802875.7168 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 32410.73862 0 86440.60053 74152.4509 1543519.348 426731.2853 237894.5068 214464.0027 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203747.0624 212375.3688 418782.5637 964943.6102 - - - - - 197.8721 94 4 197.9167_281.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 511209.8403 320899.3737 0 0 0 0 0 588419.2671 379783.6509 0 501677.0288 303559.5773 0 0 0 0 571764.878 0 0 498543.8192 207648.3611 0 0 0 0 0 495115.644 208960.8373 415400.2187 491436.8974 363899.1775 214085.9389 519976.3723 220418.1412 620778.1662 348344.7574 345236.6559 344617.7429 539882.1721 429539.3037 772891.272 651133.8575 595219.6149 909906.8103 0 710281.9771 520383.7796 392169.3274 769656.455 0 369874.9219 407162.176 464184.5211 445850.2566 643265.465 605018.8205 394139.4336 749628.2638 247523.9751 467237.3491 338581.0848 153967.5246 0 546605.9891 769462.4336 369429.5376 759427.0935 486371.7636 766142.6383 588407.0594 310592.1906 367949.1849 562227.903 410900.8468 229930.827 272636.2021 632843.7742 490698.5147 489115.9118 425086.0806 248165.7668 567763.8683 729582.1431 534765.0541 527076.1817 491510.6602 616546.3078 728267.1832 874811.1028 1023319.962 643418.5232 390261.7865 928427.5019 397018.366 0 208169.4877 567412.0933 375487.2375 439233.5059 174752.4721 440601.6785 702462.9709 541332.5322 482273.6207 627120.985 441078.0925 298729.0448 715501.5014 78080.95868 418167.1847 462488.1532 314120.8964 208893.3942 384185.1863 521785.6289 0 594643.2263 694648.9237 0 348465.9195 724384.9803 674777.7445 266232.3582 438913.5157 398410.4663 479191.2148 190696.1842 322274.5202 396310.0107 515488.2752 503190.0119 556042.1223 655319.1268 572224.5088 635659.8504 425486.7031 255963.4713 437310.6665 916391.4472 767364.9181 513823.6941 238015.2997 0 0 0 1647173.652 359236.3766 380093.7889 619985.2971 572303.9616 315561.2134 496507.3684 646433.8589 587237.157 507084.4065 310495.8721 640774.4343 297533.438 680689.6382 290016.0871 450945.7304 427898.9862 265920.1433 544190.3655 396582.2045 335087.565 571287.0868 403764.6754 357382.3777 167204.7462 414508.0206 718107.9705 - - - - - 197.9167 281.3 4 197.9745_28.2 0 576778.133 420358.1207 467053.4824 429512.8495 481841.1861 1959187.949 1815951.217 1530751.941 819876.9049 781100.9933 734497.5092 447265.4834 1667602.694 466230.5083 441260.7477 861340.8061 2383660.472 474473.655 2061326.001 466424.0723 446341.4767 2616439.862 919020.2728 489780.9082 519460.9449 2403618.821 489128.9374 694066.8214 386611.6045 1609552.121 481266.3794 504524.7984 982948.3921 1677894.285 518185.1225 1738184.577 494831.2293 2478027.844 498573.6853 1110035.933 457401.7649 480144.8851 478092.1908 527840.7636 514361.5788 507649.7786 499374.0987 1571565.179 0 0 0 1817344.077 1657457.759 2072704.768 1575186.421 1480195.846 1477989.584 2601600.231 1953364.184 1644656.052 913832.1899 0 1547991.689 1933100.695 1626245.877 1658587.313 2158758.949 0 1219388.498 0 1262525.596 1466038.615 1455193.233 0 0 2907399.331 1334782.64 2940540.743 1077037.502 0 2579198.212 0 915895.2479 1382415.326 0 0 1921413.656 1076528.846 1064231.627 2337061.992 1856133.853 0 0 0 0 0 387940.4889 364049.8507 355626.0814 1904556.725 2187726.032 357896.1045 887577.2638 2885981.245 1873895.753 1795396.932 1480929.861 345385.8894 326287.8591 713837.1479 2033721.075 319108.0395 674481.9981 915692.4147 800960.1041 2301857.246 804939.127 1322631.358 2103260.697 2056192.991 1015184.488 916054.0828 570598.0477 339663.5184 653763.8696 912758.6598 1494373.207 296903.1655 295884.8373 303122.5776 733053.0403 326845.8517 866558.0819 373613.8512 2084784.641 1645259.534 1594084.167 316874.722 319501.0253 777675.9504 665257.1036 365289.086 345574.132 347696.6592 479006.9386 460316.2552 469213.4448 2778130.171 1159719.825 1409612.831 2403585.026 523059.5219 1121417.311 498267.8183 900353.5173 491910.4859 270414.9048 976549.2338 1940109.389 479973.8273 457926.6364 458663.2383 420093.3712 424069.3657 1974992.697 1525607.136 2373615.815 3132909.699 797372.7765 202251.2255 0 1999149.93 841316.92 233749.6348 0 1387332.593 1525566.126 337761.9338 256909.2209 727582.5002 213969.0328 0 984165.4536 652957.1892 1471608.06 1209462.54 256173.0133 245961.9276 238376.2681 244603.0784 - - - - - 197.9745 28.2 4 197.9849_280 0 0 349386.6856 0 776635.3652 985481.03 0 953373.2009 1130499.958 916127.7428 1335556.74 1010621.548 838162.3366 1357028.608 954590.0141 876718.0698 481435.6396 534763.4125 1646668.499 1001571.063 1288580.032 1491620.207 615277.6142 885083.3288 2037279.524 1167697.54 922890.8846 1038684.227 1255406.255 577501.6546 554677.4227 918374.5661 1712803.562 1110765.877 815726.1826 893445.9348 1268590.288 634170.1767 495634.3662 759121.8175 0 1691484.85 893132.6265 1240201.758 1647169.937 1744881.122 0 0 0 0 614264.6617 0 0 0 517581.7332 965743.6212 569889.8012 0 901403.1882 0 0 1030444.543 2113202.985 1360354.622 522142.8884 0 0 584550.9781 0 0 0 0 426069.4211 0 1049385.633 1394231.596 465128.4484 734598.9322 1014411.466 302173.9692 0 0 1467748.463 884037.8336 1179348.736 1057734.679 837820.2926 371349.8558 0 1205274.12 871114.1521 1435443.753 1449896.398 1620148.889 378950.1472 551592.4857 0 0 1262978.631 378352.1681 0 0 2098796.965 157179.7362 962346.8486 687762.5309 777942.2598 1091171.056 1672765.482 683412.254 1085864.22 0 1371966.47 1124395.244 0 631558.1508 573901.8506 1380830.668 863290.058 1375578.872 0 0 682498.7148 859237.7568 1001942.614 1373640.87 293155.9938 0 1646055.638 700028.0386 1161218.549 447715.3505 1182889.377 1267970.621 0 730216.7969 147350.333 958767.344 855115.4429 866892.7596 1162702.734 1281451.861 820759.453 416410.8176 0 0 0 0 0 0 1475121.345 0 0 0 722300.6243 732306.9633 1388670.037 1276745.093 471260.342 907398.6894 573260.4156 795537.0638 1774468.12 1791194.177 722897.5011 1089915.495 950281.7934 623103.8453 292361.7326 1182457.984 1191742.921 393256.2756 0 1044287.771 1318417.559 1390467.843 1383477.969 880483.0938 1643318.806 589085.6697 853226.0037 729275.3022 919112.9233 1275642.518 950413.2836 1089571.045 971754.1601 625863.2395 0 0 0 - - - - - 197.9849 280 4 197.9925_276.8 0 0 0 0 0 0 1344847.707 1461116.151 1425591.133 1549552.619 1363780.552 1614803.395 1404182.172 1626650.11 2230709.475 1705258.088 2022574.508 2631146.777 1845811.919 2369230.299 1880010.36 1941394.161 1613774.86 2334388.336 1246434.931 1176277.301 2228237.657 2062804.248 2049821.401 1776863.986 2300719.631 2545258.614 1768344.541 2216053.54 2088925.322 2099431.022 1817396.236 2094212.72 2032750.197 2366702.275 2288703.098 1489643.728 1253302.945 1440202.035 1563688.786 1190375.998 0 0 0 940922.0185 798655.6359 852624.454 1762672.817 1628651.361 2157159.758 2333227.415 2543045.366 2028139.998 2505227.327 2455854.292 1010554.021 1908520.256 2089965.502 2401641.564 2770851.3 2619044.648 1233739.814 1662547.571 1790532.325 2089630.394 2116677.622 1502942.351 1401829.227 2055517.123 1518823.842 1264470.511 1943155.789 1920282.117 1803734.086 1790736.018 1905305.802 2295858.906 1611947.846 1909532.604 1893343.873 1449094.638 1820920.664 2160788.396 1608284.316 1877290.863 1447738.119 1215576.348 1207023.843 1653256.99 990902.9605 747324.2924 1022240.205 769052.2448 217416.1498 134666.2146 1651829.317 1986231.17 1359218.043 2135687.958 1960829.663 2109402.669 2243633.399 1913947.374 1729096.466 1980169.741 1893437.058 2166037.447 1969873.233 1542100.867 1550144.08 2361638.71 2207740.595 2021198.345 1966606.13 1946847.576 2393765.727 1740977.205 1911360.793 2086638.061 1750516.47 1450570.155 2349760.462 2322353.757 1581642.884 1625418.486 1647596.729 1802331.299 1821619.565 2153479.175 1647090.074 1983950.973 1889538.255 1597715.858 1426994.002 1823741.339 1360284.41 1259878.515 435904.824 355854.0603 481960.6224 705914.6277 87934.22757 678646.7097 1307977.461 1938883.758 1489550.123 2353001.5 2399901.443 2573048.683 2172603.134 1888683.574 1808472.117 1464432.197 2349936.875 1987395.723 1879750.174 1694138.542 0 0 2274948.952 1663906.784 1669251.369 2044301.226 2668524.36 1722365.405 1585476.495 2274301.82 2376069.137 1881034.171 1672741.831 1597470.737 0 1810685.067 1923264.764 1460854.73 1818868.387 1437301.272 1877544.25 1559447.451 1867089.075 1702870.371 1494928.752 656972.5017 344953.6138 500054.3703 1036771.689 C11036 Bromobenzene M+ACN+H Unique NA 197.9925 276.8 2 198.0106_270.3 1823969.156 0 0 0 2884851.855 2244416.512 1010512.02 1201153.163 1411846.105 1196759.229 1357902.476 1261074.478 0 1599601.241 1154870.208 1402832.359 1402986.212 2058461.605 1460634.935 1296894.982 1449485.643 1676412.852 1572021.414 1772457.976 1643578.191 1357066.384 1196315.074 1522217.23 1651977.723 1689022.053 1660003.524 1450894.135 1391169.488 1566211.186 1549405.32 1241919.993 1992385.341 2019285.131 1419109.04 1693657.871 1997604.363 1905190.906 2682019.457 2037598.523 1756688.672 1569405.901 0 0 0 0 1071697.158 0 1844388.758 2602690.184 2905254.197 663299.0474 993541.1455 913887.8006 1990630.409 1568984.222 4506882.286 940202.4283 2236669.43 5092799.378 2518693.34 983398.666 1605196.522 2248804.907 1471981.587 1069902.83 821727.8601 1847803.705 1307079.882 1250943.152 1774401.389 2024890.807 2694806.256 1746054.181 3143680.749 2804798.042 2694605.066 2463819.725 2545113.353 1641214.691 1695223.539 1296892.777 2438269.521 2546382.518 1933176.612 2017435.156 2637474.989 2961875.751 1491267.148 1772797.914 2456046.404 379000.7755 1005204.152 363396.9021 646705.2958 685440.4876 1730545.821 539872.0448 1308450.551 1620459.874 2148711.171 1777491.641 1228791.755 885743.3446 1744917.789 1256732.556 1432952.768 1923228.742 2937693.706 2904186.922 3853052.87 3784345.465 2305674.801 3130245.535 2009109.243 1375532.256 2332287.58 1761520.917 2842941.934 2825979.727 2379080.286 2080108.173 3146084.389 1115557.52 2304439.01 4007586.888 3647006.822 2390708.124 1552663.897 1594760.078 2005328.809 1643282.893 2908639.397 2266026.367 1656040.56 2053704.987 1249532.841 1768327.873 949570.7993 1027664.519 1581314.565 1275489.098 507284.7586 711578.9721 2066322.771 915923.6595 2126471.266 2236234.757 2272867.558 1287292.938 2451178.041 3135577.619 1419226.779 2658556.357 1836764.199 1375437.048 3062149.745 2424098.033 1439136.648 498366.8995 1503885.825 2607396.479 1687116.815 1220606.409 1198700.694 1360442.969 2994197.121 3508488.948 2480715.707 1603318.185 1946902.471 1451169.272 2593459.995 856132.7279 2515777.21 3315691.014 4627590.407 1401294.83 2191157.232 113395.8222 2794621.99 3509559.752 2534762.981 267230.8971 591470.198 1093747.327 1750023.926 - - - - - 198.0106 270.3 4 198.0358_191.4 0 0 0 0 1849790.746 1780072.029 0 0 323176.591 757103.2538 683237.4813 385923.9237 0 533037.1308 0 0 0 0 663620.4426 542080.7673 700379.1719 1593618.066 598166.6615 535383.9541 1980185.762 1969729.684 623874.9281 704148.6383 0 0 515397.31 0 497290.9633 465513.2038 0 432368.2476 400153.9033 408421.2906 0 655462.2847 0 0 0 0 1276615.168 1928240.048 0 0 0 0 1067174.481 0 0 0 0 0 0 0 0 0 0 0 666995.5476 0 0 0 0 880367.9177 0 0 0 0 0 0 504592.3471 375087.8097 2094409.398 0 0 0 0 0 461472.3074 434971.8838 0 798182.8111 0 0 0 729217.1406 0 0 1598835.023 1306731.853 484724.6335 0 0 0 0 0 308613.5162 0 499031.4393 0 0 0 582865.0557 1032623.327 622962.2614 526971.7125 400571.1135 0 771269.9482 0 0 0 0 982457.359 841116.6937 742981.2091 0 0 734545.8401 494104.6824 511466.6196 1421684.544 497032.1899 0 879948.0035 0 847925.8885 0 0 0 2298353.927 0 0 0 1564012.857 1379615.651 2409152.966 1426496.13 0 0 0 0 0 0 0 0 882686.237 0 0 0 1039739.15 944189.4599 598133.7056 257256.8955 0 307831.1292 1765986.084 1992982.801 1508599.222 969600.9127 678675.0613 1171907.982 534956.2171 105616.3968 0 801514.8499 458951.9505 285307.6486 0 807200.3341 1969907.175 2000716.967 1618868.787 410214.5107 2006116.994 1507014.103 1800388.762 874460.7336 420152.3781 573447.9994 490956.3053 575033.1185 1047861.056 0 0 113381.1534 0 C01042;C01045;C05520 N-Acetyl-L-aspartate;N-Acetyl-L-aspartic acid;N-Formyl-L-glutamate;2-Amino-3-oxoadipate;2-Amino-3-oxohexanedioic acid M+Na;M+Na;M+Na Multiple InChIKey=OTCCIMWXFLJLIA-BYPYZUCNSA-N;InChIKey=ADZLWSMFHHHOBV-BYPYZUCNSA-N;NA 198.0358 191.4 4;4;4 198.0468_31.2 1895718.049 1135801.342 963406.0925 781005.6967 3563024.352 3462554.842 1470681.607 1667420.781 470503.9847 1299116 2046344.874 966337.6259 837726.8132 1161570.819 1881364.948 1509582.936 1853631.147 1885497.268 1342535.117 1435778.496 2194508.109 1449830.338 2542762.933 1546237.726 2662036.123 2674531.932 1341568.38 1671486.68 2780757.792 0 1494712.625 1993885.774 1749586.19 1341194.088 0 9675735.935 1821606.684 1473768.649 1690826.458 0 1742242.64 3067867.364 2426611.885 2122823.187 2485349.896 2728739.091 650845.9326 494032.1169 872293.5652 1631592.826 5078351.519 8104418.362 3538039.639 3518709.597 793031.7475 1396185.639 1528117.5 1410307.278 2960891.849 2660246.498 1594304.319 1726030.107 1686044.687 2342156.744 859754.6271 1133448.812 1363389.442 1379935.025 665468.2834 1501052.747 943169.8995 1281328.238 2460179.774 2504985.245 1059102.115 1556945.325 1123704.1 1115487.653 1250848.234 0 1262615.967 0 1029386.244 478758.1671 1259550.457 0 591621.2809 1273846.293 1936739.017 1865566.03 1836171.615 4011266.284 2627140.069 2563253.729 2836180.638 3021548.808 1235585.335 1114396.465 1756796.397 2380001.816 2419256.131 2789504.299 1129316.647 1105188.027 1776214.191 1799276.746 1411537.994 1640095.666 1360014.743 1547792.442 931448.0439 1354678.788 1386388.319 1394261.511 3736192.248 1510913.084 1671077.904 1380810.723 0 1337336.564 2315122.242 2683752.063 1575979.515 1600313.945 1804146.001 2824494.351 1600519.162 1264950.704 1814934.881 8247444.659 1590713.727 1784001.801 1595462.161 1883421.014 2622177.293 1844051.208 2007062.425 2483265.973 2460450.39 2944746.265 2376448.263 2246695.039 1572066.757 1247368.319 1008487.281 1337902.822 1072906.207 1114586.004 2057177.498 2189680.338 1800909.23 1817933.39 1602938.611 1640606.153 1911339.648 1764770.443 8686107.068 0 1669322.283 1435132.264 1973581.241 2070798.057 1273828.794 0 0 1633279.327 3105912.452 1935073.887 1909157.885 1892628.093 2200518.251 1641183.726 2007739.314 0 3073444.201 2269033.505 2045124.545 1275038.654 3145249.258 1678357.87 1429484.091 1569272.316 1784892.26 1690435.105 1830992.887 1715852.529 1971854.997 873736.4117 966585.4928 1398432.739 1241588.626 C00603;C02766;C06436 (-)-Ureidoglycolate;(S)-Ureidoglycolate;Ureidoglycolic acid;Ureidoglycolate;5-Butyrylphosphouridine M+ACN+Na;M+ACN+Na;M+2H Multiple InChIKey=NWZYYCVIOKVTII-SFOWXEAESA-N;NA;NA 198.0468 31.2 4;4;4 198.0527_100.8 0 874192.1995 318278.5415 651827.802 0 0 0 0 0 1632548.133 0 0 0 0 0 2484099.197 3010971.262 0 0 0 0 0 0 0 0 0 0 0 1607903.838 3359319.036 0 0 0 0 0 1801135.521 0 1643362.862 1062295.656 0 1473331.557 0 0 0 0 0 694721.1645 484623.5845 1110257.918 638166.8581 449888.3126 0 0 0 1370788.319 0 0 0 0 0 0 96484.34354 0 451407.1034 0 0 0 356273.9552 1450226.703 1072333.194 1095974.224 1931368.973 0 0 736630.0958 1404135.695 6338313.103 0 1490396.796 1413701.709 1923737.123 1627723.906 1835783.148 1284499.684 1469640.876 899400.6533 1710299.941 1226446.052 1200783.225 0 1023206.677 0 0 0 303892.5478 228654.671 751232.396 581084.5289 525271.6651 411185.0564 332722.5135 0 830884.6659 509861.2712 780961.2268 991427.9233 1232216.064 783177.1161 788248.6544 362173.3816 222085.8454 851219.2287 994171.5073 402289.9389 953035.1326 661498.9802 297892.2631 195865.3348 614465.4245 821365.3015 345827.4196 0 4690562.756 589086.3368 3060317.57 204439.1016 617852.5124 1626008.891 1371896.796 806658.0546 988966.775 757742.1297 1023245.527 1210157.868 411955.068 710984.3232 753263.2783 326994.9009 682784.0886 559093.1977 230656.6701 183134.0675 366453.2442 389985.802 689963.4632 627102.7208 626787.1026 487627.9337 443330.5633 367910.0517 1034572.589 653545.1609 444456.503 549517.5764 208198.3503 668820.3485 0 0 1358341.635 814362.9037 566931.0698 325423.4299 0 0 0 2690165.916 0 143807.0275 313659.6865 738324.3192 273512.4968 469974.2827 853329.3567 382379.2036 788125.7226 1264369.905 0 651282.8731 0 759187.5719 376321.8439 713598.0341 382480.2259 538953.7027 869937.4267 645441.6399 308814.2885 478251.8376 491695.4598 835317.3826 572906.6933 C13734;C16394;C16395;C17942 2-Amino-5-phosphopentanoic acid;4-Amino-26-dinitrotoluene;2-Amino-46-dinitrotoluene;FR 900098;(3-(Acetylhydroxyamino)propyl)phosphonic acid M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA 198.0527 100.8 3;3;3;3 198.0584_110.2 0 0 0 0 1170771.625 1163406.002 0 0 407432.3252 0 0 1310414.313 0 0 0 0 0 0 0 0 0 919130.0971 0 0 1148936.843 1168801.852 0 902686.8466 0 0 0 0 1144952.896 0 0 0 1244160.695 858399.8984 0 0 0 0 1209076.786 0 1549850.456 1391646.805 0 0 0 0 693734.9663 0 0 0 0 365592.9412 590606.5836 0 0 0 0 0 0 0 1394109.867 0 0 1217394.7 0 0 0 0 0 0 0 1223035.694 0 0 0 0 0 0 0 1651284.182 0 1769297.522 0 0 0 1345530.833 0 789985.9563 1392394.582 1022022.495 444626.0701 0 0 0 0 0 0 0 0 0 0 0 0 660349.9952 768758.1978 1298891.426 1494146.527 0 2226151.445 0 0 1012546.749 0 1399269.103 0 0 0 604497.6321 737708.1583 727174.5731 1529134.081 1785634.895 1339234.319 0 2647547.12 3151044.679 1963534.871 0 1424395.162 0 1410009.153 0 637719.4379 1027016.985 885558.0227 913469.4105 1228118.967 1080629.336 0 0 0 0 0 0 0 0 1826748.279 0 0 0 1684477.616 729888.7667 0 2429625.824 0 1901674.406 2092669.039 2891975.333 1186375.545 1036863.014 2099190.974 1802223.912 784337.2901 0 0 2062560.938 2149609.457 2143429.006 0 2064095.563 2433673.174 2589771.301 1910359.954 971101.8037 2539448.457 1257711.689 1897626.47 485922.4409 1444260.575 0 603330.7731 143797.6282 1181524.652 0 0 0 0 C10633 Justicidin A M+2H Unique NA 198.0584 110.2 4 198.0756_108.8 0 0 0 0 4124405.047 3791538.797 0 0 0 1297264.674 1075693.183 0 1003751.763 1534702.317 0 1473694.49 0 0 0 0 783181.4828 3868104.472 0 0 6142207.865 7331173.967 1455102.803 1855778.883 1750755.471 1935763.311 1545296.776 737514.1334 1516105.336 0 0 1565539.915 1180364.381 1808140.255 0 601546.306 0 4897205.11 4365507.775 0 9834127.013 9815910.897 0 0 0 0 1043709.876 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2385936.65 0 0 0 0 1122929.715 0 2613013.211 1990282.852 2219410.146 0 2397182.668 0 0 0 1650828.647 2474532.787 937845.8966 2087822.199 0 1666791.63 1694574.724 4342959.155 1778887.263 2081719.24 7039633.169 6796175.085 2028804.736 1879579.647 0 0 0 0 0 0 2934404.933 0 1397438.192 425563.0919 492864.8579 1362594.914 1603914.908 1277937.868 2148693.507 62666.20931 9368930.803 2585428.016 192512.7477 551602.7085 449153.7885 1342398.115 2423226.646 1292728.504 0 0 2523401.985 1054240.877 6101411.557 8566502.513 1562863.673 4797134.078 8064776.431 6973492.079 10363889.07 2736339.736 8654140.66 1217274.246 10331728.05 1633773.971 1672898.52 3577651.854 5949666.465 7326900.832 8919909.435 8813136.225 0 0 0 0 0 0 0 0 3969174.498 0 0 0 3162343.252 5796612.023 2363810.161 4319774.439 374724.7507 2774351.082 8232629.279 9238766.521 6698991.65 5649124.046 3350760.014 6390579.295 1648184.047 0 0 8384658.868 7992186.647 3519005.074 0 5949865.771 9617705.255 7023737.082 8573615.337 2176201.193 7491621.506 6673390.004 8434841.438 5210417.984 2511922.353 1679069.346 5565169.871 5136573.49 4491520.753 0 0 0 0 C00355;C03004;C19715 34-Dihydroxy-L-phenylalanine;L-Dopa;3-Hydroxy-L-tyrosine;L-beta-(34-Dihydroxyphenyl)alanine;Levodopa;Dihydroxy-L-phenylalanine;N-Hydroxy-L-tyrosine;NN-Dihydroxy-L-phenylalanine M+H;M+H;M+H Multiple InChIKey=WTDRDQBEARUVNC-LURJTMIESA-N;NA;NA 198.0756 108.8 3;3;3 198.0806_35.8 1224150.125 0 0 0 2956398.334 3203129.866 0 0 0 2601308.243 1745792.656 0 0 1858534.945 0 1508615.69 3907980.244 1821447.166 2827567.102 2475993.44 0 0 1927823.408 0 2607539.747 2337190.173 8340894.522 5577445.871 0 0 2773499.263 0 4356973.595 12389360.32 0 0 4015032.863 2917168.863 0 0 1785141.811 0 1063456.704 0 1907514.587 2357051.604 0 0 6832434.147 6842568.488 3049079.457 3761412.495 2134699.159 2061751.47 5854455.39 6652192.611 1640001.881 0 0 0 3281464.148 3689301.361 526674.3811 3254334.281 4289798.048 704085.3622 4545985.276 1658000.979 0 4933366.977 0 0 1867339.108 1918962.378 3682224.904 4341605.589 7001625.092 7692472.549 6124001.376 0 2891684.71 0 472443.7843 6511505.456 0 0 2738695.191 7004281.25 1695841.485 2446307.211 4592377.212 0 2385599.792 2265038.993 2344323.844 4637939.426 0 1867785.183 3019630.589 3292067.219 1921115.679 1850912.69 0 0 2787612.757 1077819.825 3574500.227 3281139.958 5107690.174 4182534.167 2159551.934 0 6511813.593 0 0 5664426.198 6569171.658 6327527.1 0 6181124.945 2224624.01 2613371.443 2913522.092 1191112.259 3124143.259 0 6673114.356 0 2186927.959 0 2501914.893 13172519.08 4368171.977 1051227.451 0 3024206.862 3323270.819 0 2550328.155 3023541.096 2274051.913 2021804.897 1612917.642 3140319.484 777104.4781 1021430.512 2520492.468 3859314.555 1603764.415 1524868.25 2265647.872 3445835.226 4433101.727 5423352.099 2365084.588 3196868.555 0 0 0 2675588.11 3165231.836 0 3297388.984 0 0 2167663.129 0 1594573.29 1468412.153 2576752.613 3422831.072 0 1413528.3 0 0 7332295.445 0 0 0 0 6124371.914 0 6771975.397 0 1576363.221 1557460.83 1505668.525 3048453.023 0 2149559.452 7153243.129 C07079 Lomustine;1-(2-Chloroethyl)-3-cyclohexyl-1-nitrosourea M+H-2H2O Unique InChIKey=GQYIWUVLTXOXAJ-UHFFFAOYSA-N 198.0806 35.8 4 198.0859_76.9 91197831.59 60286284.81 57348129.24 55226734.03 21064769.02 23355301.81 0 528580.337 16775196.96 10967939.71 8087599.43 8080283.403 14338421.19 0 3014815.421 9620655.252 6009235.645 0 2873368.66 0 4140152.066 15735110.79 2740311.682 3394570.165 18746158 19218598.47 4977892.245 5161623.251 7801503.203 7582115.657 4697318.277 533759.5674 18204479.23 4859445.287 1160141.6 6404860.393 16391470.6 5936958.827 4598763.041 3616348.496 2308106.497 7218035.937 5449844.654 3539018.461 20221061.99 21473779.57 61562280.33 62072047.66 62641563.8 68202945.54 68636508.31 68194533.21 7943869.903 7537124.955 3278142.92 5811208.384 7189643.126 1265017.168 2478768.789 5190450.197 2734679.565 4822788.142 26052908.62 4082465.622 6607942.912 8186521.28 3481257.998 7550750.847 15783178.35 6405075.202 5172480.478 26956968.55 8436968.692 7316957.91 9877550.789 7882705.637 6619625.722 4988261.988 1707547.177 7153795.463 3441379.516 4988061.42 12347415 19759572.18 3515980.654 18848076.03 6044688.92 2509816.18 6657424.369 6815075.438 1637977.877 10796856.05 23237009.41 20515096.58 66890573.79 70616344.56 65020294.73 33619691.09 38728454.17 36596629.68 9154619.77 8340317.501 10256746.1 5902198.92 20005676.9 6826301.329 11516987.83 8084948.856 9329736.347 150418285.6 11519929.27 6029699.503 8771839.124 10624054.53 6651324.066 6913342.49 7100147.517 7413954.924 10515932.88 11418126.96 8805807.677 7452557.894 8407929.539 9178046.33 12674484.79 14414515.34 6695032.278 10877783.88 17183910.65 24258329.17 11302515.61 7372557.344 11575786.02 6137066.875 16334837.5 6480383.968 8218057.984 8091439.189 9036068.593 7566052.683 14732665.38 14910774.4 34264967.16 34486207.54 34420606.83 36715508.22 46035294.79 45901604.61 5721234.035 5743214.944 6336584.149 2135917.223 3175553.455 2495934.725 6872018.844 4602935.449 8069247.628 12508118.02 7501799.172 8757771.903 9687949.997 17111166.93 12919884.26 7896016.61 5917810.888 14131163.21 10735573.6 5481342.914 4829429.864 7391907.481 8630161.876 8715995.566 5374383.609 10388231.96 17184170.51 8099984.007 9366353.663 5837985.445 11440521.11 9067392.736 16471176.22 7738323.312 5868368.521 11278888.67 10784202.71 14068528.4 14311388.04 45979693.06 45519298.75 40739046.67 131734108 C00327 L-Citrulline;2-Amino-5-ureidovaleric acid;Citrulline M+Na Unique InChIKey=RHGKLRLOHDJJDR-BYPYZUCNSA-N 198.0859 76.9 1 198.0976_40.2 409427168.6 447423754.6 382893937.9 370495413.5 948822604.6 928294227.2 466104942.4 576047703.7 578755839.5 639562663.4 663906445.8 491622170.6 552161630.1 667021202 664444495.6 691706166.9 736541704.5 692035689.5 591447143.9 660587264.1 775247542.8 717747802 727357711.4 635427664.8 936191290.4 920203007.5 629342573.6 681273216.2 648192585.8 385825777.2 677540012.1 735877522.6 717679895.5 728324508.4 894323345 527511087.4 872943172.4 753603047.4 676639950.6 709090394.4 815625892.4 901335354.7 840405389.5 724578052.9 774775835.8 946989377.8 372726770.4 382957019.5 453430914.1 552486913.3 1237479543 1190627170 815130892.2 849339170.7 519331482.1 576231593.7 510956505.4 582387170.9 580297312 654590644.6 620436179.5 629193774.7 628468366.1 742323141.4 512799143.9 543501011.1 590686346.8 622121229.1 604647441.6 651371063.2 549935521.3 607416532.8 743564940.2 754842581.3 583534314.5 718317804.6 586572140.6 599664568.6 617263324.3 505283848.1 584359805.7 599801623.3 609143536.7 588010623.8 642121870.4 500836872.1 582759158.3 644347242.7 755575637.5 744142775.4 738277691.4 712198931.2 824690412.1 847762316.3 1000353882 1093920156 493444261.6 322359680.5 515761990.1 514196161.8 706749737 677405275.3 483486170.2 552304050.1 680258721.2 654221566.3 640095307 699253601.9 608300565.5 703388747.3 470879556.6 544850858.2 575539119.3 583488107.7 536979803 648309770.1 650755461.4 592001770.5 521998002.2 640716538.2 718562985.8 723551002.6 807875530.3 755404063.4 728038470.9 717793917.6 643087781.2 630488237.7 789273742.5 704018791.4 709877807.6 760607831.6 807202870 778847881 924290868.1 710440007.1 820903833.3 915662307.1 1054747710 1267623308 767740136.9 751039753.7 440980386 415679224.9 301399037.2 448310336.5 407288856.2 396028304.9 629315034.2 663085648.2 673539396.2 698257186.5 639226734.2 729121942.5 776787738.7 660192875.5 544578386.1 403018510.1 655505363.8 643338797.8 770060914.6 846764947.3 591777522.8 581211777.1 523704499.2 752142651.4 714906812 661667671.3 659606367.7 807693791.9 863089264.7 720095228.3 704865950.2 637089953 765987219.6 1035683058 801554340.6 641908549.2 1348007545 755554389.9 755511519.8 681685931.8 709062182.7 761879046.8 743199532 636179265.2 685570849.2 399783329 382969619.9 529957738.8 506290434.9 - - - - - 198.0976 40.2 4 198.1043_91.1 3038264.164 1225667.483 831144.4858 1627530.507 1483851.481 1351977.646 0 522012.8406 663442.5638 819443.8661 1066445.857 0 1111796.39 1666867.676 744826.9306 1230181.707 415940.4633 201350.1646 811658.222 809215.3941 1051548.002 2398278.888 0 527019.7042 1639228.241 1638703.007 924368.1652 986481.5223 1457852.933 800752.5824 939391.6421 684593.1421 515500.7264 543120.3001 1625495.609 235683.5259 1259786.439 1224936.162 570859.5538 1046844.667 1778758.194 1307876.368 1527622.748 0 1844307.298 2021548.302 2044845.649 1846990.165 1773567.482 1246264.712 1409955.276 1351117.49 482086.6753 456591.2319 524195.3021 519650.3471 487396.5418 412933.5332 745129.3447 489105.1407 683535.3273 1223570.013 2957904.534 1445530.033 1131640.124 556209.2153 0 682544.4794 862736.1008 552667.8607 601836.579 612923.8245 692664.6979 677239.9065 1265919.013 1535403.156 886250.5705 556123.0756 1262645.221 1591559.06 1085321.958 1380130.708 2676358.419 1798054.347 1843873.961 1309770.406 1059826.273 643046.7536 1103806.876 1975247.198 767665.4785 543299.5605 2137414.676 2033917.997 2083555.672 2027356.939 1767978.578 1320510.822 2060094.301 2083623.885 465201.0838 416403.3113 1591797.504 310496.8559 735450.7347 718622.53 1106221.3 1399980.541 2155431.394 927626.2598 1101692.398 699770.9152 2609238.193 1423742.946 308398.3566 540329.8461 680921.2999 814205.5508 865393.2932 1357121.481 377704.8164 0 393390.021 1187270.558 74472.78184 1108608.16 1533251.018 826735.0088 1759873.389 1224371.741 1673298.63 802001.1091 1269047.604 703393.8589 2479419.154 799441.6331 813816.3309 1194565.098 2312870.824 1010903.313 1819248.077 1870040.824 1901911.087 2028569.715 1501380.754 1272509.451 1757201.151 1820456.435 665314.2903 639798.7741 1116403.918 656206.2866 738404.7344 704044.2683 956513.4628 1155018.81 1479147.623 735176.9231 636304.9731 724773.849 2299240.228 1949895.592 1452894.147 957736.4282 990109.8985 833590.7602 666204.9154 678172.9248 646240.3046 1582256.032 829824.628 572887.7461 0 1194396.088 1186969.28 1385197.481 0 618618.5963 1930405.065 1005258.98 1091015.936 929112.4144 1290642.784 1006946.987 1484372.295 1465200.604 1510481.561 1903360.431 1899282.392 1497844.409 4301661.356 C14416;C19187;C19253 Trp-P-2;3-Amino-1-methyl-5H-pyrido43-bindole;para-Aminoazobenzene;4-Aminoazobenzene;Aniline yellow;2-Amino-3-methyl-9H-pyrido23-bindole;MeA-alpha-C M+H;M+H;M+H Multiple InChIKey=LKKMLIBUAXYLOY-UHFFFAOYSA-N;NA;NA 198.1043 91.1 3;3;3 198.1126_248.5 689527.2845 598966.4135 873644.7943 1047799.465 901209.5859 706546.2528 793663.854 457791.0863 752929.4947 469989.8559 0 669299.2189 662122.2924 946809.6205 950757.238 678927.7737 487787.6102 769787.4003 812906.4363 406959.3532 617452.3165 907407.0295 611046.1229 749988.046 900112.7799 885791.1395 854404.7385 1278200.737 781522.5617 1035063.504 480217.659 1028533.513 1117820.725 608563.2294 772626.8426 999756.9607 431053.3996 337914.8923 888151.499 760387.3336 594559.925 710805.5742 624869.1002 796605.6185 1073048.742 1052491.445 409665.8398 821444.6592 699977.4174 998935.3859 1088446.502 959562.9455 763752.0055 821128.8911 781506.4309 585406.0775 1068879.972 1197144.59 833900.1731 907561.5575 1218298.939 1093613.386 1468716.707 1378438.71 917245.1884 631300.4549 872554.184 553863.6133 478786.5043 1086334.489 601930.1007 771528.3547 594145.4127 787397.6394 650915.8673 525260.1398 488918.8481 530262.5487 1129405.181 795251.338 700772.0307 260160.0709 570637.225 388148.0706 607226.6675 459647.1215 777836.3587 803967.9572 629314.6737 704725.1904 582233.3132 454483.1127 540086.0699 529053.4248 819572.4136 406683.3227 450699.8918 335369.7003 1059832.654 892904.1785 664219.403 395313.6323 1054103.109 1068863.272 938248.5991 652212.1008 1169666.812 1122816.804 1150423.47 483623.7402 898421.8811 710801.4764 971336.6621 622364.2995 622591.9346 505667.6847 810332.1474 840429.0041 842340.8492 489826.8898 799774.8849 635735.5975 792581.6857 521375.9646 912973.8325 987948.4032 722061.2494 408124.5557 1188291.146 844230.548 512363.1361 455831.9166 1134820.476 840877.3765 603231.3262 590136.3127 771936.5903 777945.1427 111798.5477 666943.5826 715888.2333 327163.2159 679464.0624 598141.3018 604208.3059 1221779.481 977604.5607 920413.5104 625478.1767 286559.2081 501033.1499 919068.9591 835752.7966 523840.1015 959467.5239 381002.3331 580891.4946 814666.5505 817254.8117 867236.1058 875852.0386 754098.9156 665776.7004 950062.8677 434905.2351 621742.645 781921.5239 1019725.432 614834.6124 423058.7777 1039674.412 651512.4516 529957.4098 625228.0741 1255702.991 738001.115 1456698.606 549013.2234 617450.0849 798860.4694 472288.1634 709854.774 650184.7072 629385.3787 525727.0752 779020.7344 714040.4903 594182.1442 827775.9258 719099.7648 841789.6719 C05588;C08511;C20371 L-Metanephrine;Tenuazonic acid;Pyrrole-24-diol 3-acetyl-5-sec-butyl-;Ecgonone methyl ester M+H;M+H;M+H Multiple InChIKey=JWJCTZKFYGDABJ-UHFFFAOYSA-N;InChIKey=CEIZFXOZIQNICU-UHFFFAOYSA-N;NA 198.1126 248.5 3;3;3 198.1128_25.1 1888255.01 369362.2323 406739.7154 1062810.28 2457913.198 2710550.743 1388416.735 3276468.14 307112.5108 369517.3868 569655.2164 298131.3387 273174.5838 830296.9228 1338533.473 1759746.459 754152.6825 1070589.004 340025.9194 363814.3888 761136.9512 382247.5346 856010.2341 431743.6217 1757394.586 1811731.424 270839.4363 771964.1424 341715.1826 381825.4857 224050.0136 1163443.32 1255785.555 722379.4465 944107.7817 316616.084 303171.0153 350438.7127 334693.3707 483440.6973 306144.574 449949.9073 678906.8085 3138053.539 2048201.579 1683036.402 1261596.379 601995.8698 895230.8895 1143829.697 2979777.534 602255.3522 1063640.69 1214906.836 486710.6865 1373243.436 599229.1599 858257.0963 644116.9036 1685262.964 812535.7019 465024.4619 557978.0227 541722.839 584772.6819 525655.5911 1797406.32 510538.8255 481208.2903 1051164.07 423226.6026 502622.1588 862005.7607 417876.7158 1059422.438 413206.2116 3575435.784 489266.16 684194.6988 894764.6152 595450.5967 542722.8179 2417880.88 461830.0571 468807.7989 385075.651 585848.036 424045.6807 577065.3073 2172418.235 1586997.707 435432.5001 1487337.002 1303045.172 1307389.804 2528025.032 506837.145 458497.9343 1246577.734 2119435.071 1604303.871 2036939.318 480647.3497 1255667.564 1785724.621 427527.7119 410250.5551 499106.636 2729187.687 1764704.709 582636.0648 1002064.651 470729.6365 416680.3971 432231.0949 1061014.426 1577434.578 462982.1718 596035.7581 467198.1719 298327.6321 710483.9612 485576.5549 390442.6201 1633221.666 1930111.334 1622639.054 479925.3082 252202.195 384865.4038 396996.1734 761037.082 617599.6071 1261480.028 713460.8854 513223.8545 491103.1086 1649967.846 408551.5876 363341.0246 2622001.922 1101747.231 417416.7735 578442.4505 1082499.335 484210.8568 541909.69 759553.089 1284827.066 814080.5073 1768807.645 438390.5579 452542.5436 1079329.298 1025699.426 484225.4409 480177.7304 486403.0541 652408.3517 432004.8092 476790.0543 503035.1688 2301630.764 2919542.474 432636.5087 756793.7789 1737455.182 1460119.929 462283.0501 387524.9966 2107469.419 1487992.212 1271116.769 950770.9474 1881765.601 396731.3086 502025.9497 442559.1079 405917.6195 265877.4219 404434.2091 1172306.632 390658.4928 1056890.631 538829.1132 1107901.617 539561.6512 1219542.005 1059209.919 2634891.841 496796.9278 C05588;C08511;C20371 L-Metanephrine;Tenuazonic acid;Pyrrole-24-diol 3-acetyl-5-sec-butyl-;Ecgonone methyl ester M+H;M+H;M+H Multiple InChIKey=JWJCTZKFYGDABJ-UHFFFAOYSA-N;InChIKey=CEIZFXOZIQNICU-UHFFFAOYSA-N;NA 198.1128 25.1 3;3;3 198.1278_13.3 0 0 0 0 1277876.079 1844769.476 0 0 65198.79609 0 0 0 922899.6914 475421.0441 0 0 195686.1112 261304.3694 0 79104.76733 0 0 0 88627.70529 0 933739.8266 92836.51844 188119.3146 199506.901 207090.4074 218298.0211 0 673483.0327 0 0 0 0 0 157818.161 0 0 0 0 0 0 1095193.126 0 0 101768.1763 174843.9622 200147.3519 2462658.432 1284797.847 0 0 252807.5667 256521.8871 238614.2737 250622.2159 0 208042.7933 217778.354 179811.5539 247587.2515 209906.4961 362557.7327 0 120565.4649 0 1017274.571 0 0 700117.8285 663720.6224 128980.6556 172135.3627 225828.9899 217014.2496 251905.6131 234851.8734 303188.2489 0 229786.7526 210281.7015 0 0 1582398.263 171504.2386 1179291.336 759647.9842 167778.5068 0 1416351.159 1001315.257 208897.2757 191369.4322 173549.458 113138.1585 1229513.229 164179.2719 143498.5494 352686.1413 0 0 443780.464 952891.9291 173973.904 197448.0263 234512.1783 277866.2617 299207.2785 320882.6267 278657.0608 291705.3463 289491.3478 247898.3814 963716.0546 204830.6115 435043.4186 0 777924.2822 745253.0603 185307.4962 177169.5773 169104.7809 447985.507 178484.388 0 283042.6189 265346.1719 250365.0212 198609.4191 0 1549388.791 0 0 0 0 1852890.089 190157.4918 216935.8754 1022831.329 270084.1925 289269.39 309084.9954 354739.0256 300408.542 251508.3455 288102.5908 562577.2857 1009628.349 479571.9404 257860.493 259589.1651 256247.6057 259785.7599 359819.5655 353810.1704 415386.3138 321007.5541 2294580.458 0 0 0 0 396778.6524 242342.9411 348450.569 264813.1014 249931.9056 373725.7027 423040.9939 754037.4314 262531.4604 0 292279.1259 0 263828.6548 231693.1355 0 277704.4192 241321.8631 322275.112 388642.0573 358390.2035 391044.6373 340890.1366 266918.2121 258742.0403 254145.8084 0 C07196;C14217;C14329;C14330;C14703 Methylphenidate;16-Dimethylnaphthalene;12-Dimethylnaphthalene;26-Dimethylnaphthalene;18-Dimethylnaphthalene M+H-2H2O;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H Multiple InChIKey=DUGOZIWVEXMGBE-UHFFFAOYSA-N;NA;NA;InChIKey=YGYNBBAUIYTWBF-UHFFFAOYSA-N;NA 198.1278 13.3 4;4;4;4;4 198.1489_24.5 2326390.575 2680452.59 1321242.353 1072336.939 3715690.885 3915350.656 1980892.623 2449557.617 429248.9361 2804198.616 2437946.823 1879666.783 1633485.649 2892766.697 2871961.206 3162482.452 2785578.942 3306559.425 2335089.896 2535440.796 2835747.708 2157631.285 3337793.199 2579920.447 3265621.31 3666804.218 2310497.75 2845111.334 517987.6584 518628.2795 2695375.78 3391794.848 2880733.007 2098867.923 433119.4861 431451.5884 3305549.555 2598380.893 2376598.149 407247.2392 2615570.227 3110412.084 2826779.868 3253828.46 2794523.953 3148215.292 645538.8888 1374900.721 2248935.916 2652727.109 5119522.188 5541635.021 3311212.388 3418696.121 2477343.606 2094648.841 1829194.186 2682930.325 388044.7148 2567692.738 2398411.247 2854778.852 2792938.686 2951313.746 1598030.833 1904821.081 2462608.896 2350549.187 2435932.816 2689877.682 1122144.414 1992374.733 2854978.071 3003410.365 2212574.635 2360746.056 1892026.883 2658352.28 1464824.703 484079.6018 2409477.337 443923.6404 1940599.217 717658.5284 2265267.841 399729.488 2354031.775 2252538.506 2559844.085 2558504.793 2383534.696 1621265.309 2956758.586 2732913.585 3526993.837 3716881.113 2169196.96 1774071.864 2883368.685 1886692.047 2869647.305 2552119.492 1338562.603 4072651.985 3081147.85 2063484.679 2637727.958 2588708.513 2039060.659 1146731.599 1288316.208 1873306.244 2052903.179 2169641.404 1200973.449 2440949.374 2044724.231 2242367.791 0 2537493.72 2354922.162 2517175.808 3254639.684 3389967.676 2888153.539 2519871.266 3056258.073 1582225.853 4222322.245 37712.85812 2566619.785 2346741.406 2564455.897 3342362.497 2898215.764 2289254.808 2805795.969 3023240.336 3508076.773 4443316.922 2976262.192 2361235.19 1599830.769 2110915.199 1830841.746 1630765.984 2492437.551 1968551.643 2680213.741 2641230.673 2435226.834 3082175.601 2665335.165 2523782.232 2714379.489 3167538.047 2229523.66 397461.9205 2511152.16 1959183.638 2929723.968 2930589.479 2042649.468 1288864.676 452745.85 3064133.193 916369.8262 2656156.611 2767020.926 3089628.045 2300608.862 2965637.928 2467600.164 412473.4626 2685381.194 2224200.085 2547629.912 1902136.761 3470603.989 2933125.667 2559420.435 3834680.545 2975204.506 2486630.875 2378734.978 2722482.381 2404583.473 1790077.15 1028912.888 2611049.011 1712902.85 - - - - - 198.1489 24.5 4 198.1853_11.3 131570.4923 111881.5068 45912.63693 61156.30765 2088858.982 2138876.339 204710.2951 82209.47789 104690.7132 70911.85798 753912.4081 64754.58463 74807.78465 139236.3904 129026.2838 97794.38824 79682.63663 90039.84858 55101.17405 54193.60902 58160.72401 75614.67153 477654.0309 58339.3826 2110909.304 1954165.188 68630.9947 120517.0448 114285.3161 117975.4157 78743.86222 0 73166.49851 61973.59765 869247.021 4103398.696 90785.77831 4180504.926 65027.12926 1064527.229 90765.65987 6510427.272 1751476.753 356603.4606 1974935.325 1973225.086 0 49132.36059 137162.214 579585.6861 484857.9048 417955.5578 687785.4018 1167913.126 9393972.334 689190.7824 608617.0299 708481.1159 560807.4911 525304.8446 411355.1663 492437.1652 475992.9465 501640.0895 629375.6667 557961.7007 416326.7044 418959.7255 464007.1544 424602.0061 442998.1244 453725.4634 270933.8636 659328.1461 459269.7923 542868.6973 686177.3064 1849624.916 428422.1246 596816.1136 569115.2272 606165.6412 458208.5402 481886.9177 401763.6784 445294.4768 403456.4274 420033.3027 247225.6464 440223.6895 501344.9368 351153.1086 365570.8287 539205.8854 545154.0221 497069.44 480541.865 2095633.12 521298.98 440288.8528 534489.1521 665036.2951 1260125.564 645188.3329 904152.401 739953.8271 756825.4969 700161.6994 813157.7362 1195301.657 1145476.89 909661.7631 991345.314 902202.5644 693750.4305 655502.7108 696993.8591 1072255.802 461585.8786 415042.3343 1120616.903 858409.4064 531755.945 579101.7569 563078.7385 695402.2084 746057.5887 947549.5791 462216.3544 678247.9412 635671.0689 605614.3808 548455.823 445863.4958 350402.2449 331235.4371 649910.0297 656128.0329 571954.3603 562927.5617 1266246.505 1371962.006 681766.2366 824820.6795 930417.6448 736784.3401 372127.4583 440454.5202 1214578.009 682345.4099 1100858.587 711391.7878 700333.7046 775453.9314 622512.238 673195.4939 1151981.44 3453648.144 919978.1213 833763.1158 630080.5022 532187.334 610026.7739 550256.5086 736812.049 449364.0432 961198.4258 934776.1522 1096372.746 662902.7744 824722.5374 801927.8782 470684.1414 515780.6913 911943.2998 698600.7773 1281601.257 596457.6685 818682.0051 402412.4973 662811.41 546360.7922 712474.6801 950564.2133 777323.1563 1107135.768 724537.7713 383314.3503 420806.6893 888220.7681 592002.5326 C00400;C00553;C09849;C11386;C12307 (-)-Menthol;L-Menthol;()-Neomenthol;beta-Citronellol;(R)-()-Citronellol;(-)-Citronellol;Decanal;1-Decanal M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H Multiple InChIKey=NOOLISFMXDJSKH-KXUCPTDWSA-N;InChIKey=NOOLISFMXDJSKH-UTLUCORTSA-N;InChIKey=QMVPMAAFGQKVCJ-SNVBAGLBSA-N;InChIKey=QMVPMAAFGQKVCJ-JTQLQIEISA-N;InChIKey=KSMVZQYAVGTKIV-UHFFFAOYSA-N 198.1853 11.3 4;4;4;4;4 198.1853_246 709343.3522 624076.279 565259.7514 468843.2274 777380.2333 765143.5454 725245.0595 1091468.002 493142.3031 957179.5617 884613.2392 760423.1408 462290.9029 1073473.957 772970.826 1044256.288 989658.4995 816200.7724 537380.5944 712487.8309 756440.9308 914635.7557 794973.3292 1099945.59 682916.1055 377595.2448 820683.026 391652.203 1051850.579 1142941.957 1111369.615 0 669821.6315 714196.9149 743292.928 769185.4776 1063053.263 923967.738 402155.3282 681491.6231 807193.5014 1253426.351 1036547.567 0 802605.3701 549209.1076 711016.603 348798.1371 585516.895 989757.0437 836083.0531 839315.3135 709789.3232 1016122.846 919558.5977 965611.1657 940877.5743 414563.0939 492679.5086 870264.4638 885202.179 1106155.313 1046144.552 1000810.3 466316.9716 1062188.801 892361.1811 903863.3851 454697.5514 417527.6182 816959.5125 492284.1081 932077.8723 533621.9087 708639.6905 878291.9756 755629.3349 745376.6749 1161459.143 876561.8127 534119.5061 700516.512 757297.1349 214940.8544 238483.9997 863688.2775 731165.7652 763785.4907 944068.205 863106.4412 680336.0668 642134.5333 709847.7681 685692.0948 783789.6219 281549.6777 917044.4904 358818.6216 559252.1252 704347.1094 524218.7138 794174.0488 799906.2136 200994.9835 765642.3984 755963.3069 696418.4582 823084.2582 630027.5601 1226527.717 1023257.656 1220153.021 1091612.352 701788.2328 787463.1487 1014991.922 606217.705 382180.3217 903982.0186 874914.5156 782281.4235 1028793.336 904495.1999 1094746.273 1023585.6 419965.7558 527840.1569 896575.3361 590287.2919 722172.0754 890150.0249 470361.7417 555833.8456 415664.6989 856357.9147 942781.6887 554276.024 507565.2774 735381.9246 961709.9945 1132891.109 830243.1374 777683.5299 494642.9503 800306.0381 840171.9172 732005.1798 908141.668 836566.9108 653980.8233 941056.0604 355836.72 1021770.821 393741.1843 783879.8898 1308334.603 993603.5595 827346.0522 476130.5844 516415.9474 949059.9567 679824.3488 540700.287 521282.6683 686133.298 797835.0927 797948.6658 662132.3271 476514.5518 612360.7881 1041557.74 851818.4268 928574.6755 367814.5473 495885.5378 1047972.365 0 864964.7033 838694.3384 579562.6014 353122.2473 905036.8347 950185.1579 767361.7703 815515.2683 786296.8912 786138.5658 655603.189 693037.9419 882638.1097 1115226.831 C00400;C00553;C09849;C11386;C12307 (-)-Menthol;L-Menthol;()-Neomenthol;beta-Citronellol;(R)-()-Citronellol;(-)-Citronellol;Decanal;1-Decanal M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H Multiple InChIKey=NOOLISFMXDJSKH-KXUCPTDWSA-N;InChIKey=NOOLISFMXDJSKH-UTLUCORTSA-N;InChIKey=QMVPMAAFGQKVCJ-SNVBAGLBSA-N;InChIKey=QMVPMAAFGQKVCJ-JTQLQIEISA-N;InChIKey=KSMVZQYAVGTKIV-UHFFFAOYSA-N 198.1853 246 4;4;4;4;4 198.4933_191.7 936412.0431 0 330541.6802 387957.2617 1605999.119 2213234.93 422651.6943 875987.6051 843147.7803 1227010.43 1307213.922 987140.6238 870710.3497 1061151.942 450395.4417 677541.4299 542271.373 412382.2816 639799.3021 843054.9869 1132734.468 1256023.473 1561788.328 946319.3097 1576913.017 1731442.736 519872.2716 650032.6051 599100.8027 437475.9597 579323.219 748118.3441 671742.2643 572138.6609 977463.4512 831765.8969 670591.7945 734293.182 550749.7896 939984.3778 453815.5701 569732.3316 458197.4325 673926.8973 1068833.848 1229650.003 454955.5429 367795.8031 0 903047.7842 2321613.282 2091607.413 998168.0605 1119148.96 1087750.582 292995.8263 691068.1904 679156.0776 562112.906 790824.5689 1037505.588 621538.8547 1751683.055 0 517433.2225 556763.2968 575095.1666 979096.4833 654123.9266 522301.9655 538749.8964 657131.5432 443760.17 474800.778 530175.1628 818027.2811 686763.2061 438083.9602 436667.7875 662959.9859 0 935178.8678 591286.0634 522728.3983 600293.5541 604685.4963 369168.7511 299690.4608 524666.7706 864159.7275 370981.0907 573038.8929 814988.4953 920617.8119 1130936.847 1006171.356 624015.2371 548537.7928 585333.4817 643588.8283 603689.1186 723084.5871 830534.7052 703547.1361 479143.1446 775621.3836 926610.4486 748327.6913 771871.9376 723715.3569 889776.6555 538688.4624 1024301.807 816205.2089 1955278.228 516002.7313 657143.9314 825254.6458 629880.7224 781490.5915 335304.1724 375777.2026 769957.9381 649572.9347 951624.928 813933.0306 637099.9887 927261.1498 0 552222.1686 611438.6185 513586.3435 0 734952.5568 839069.4432 554019.5109 765878.4517 698818.7072 653097.8595 995411.2586 984167.0241 1126875.183 706082.5261 763593.6697 471411.2312 625800.8302 851619.8235 896501.0945 605970.4411 429185.5933 910272.2521 536635.9989 426337.9635 465823.802 575067.8256 696037.1839 0 0 766209.6359 356672.8366 708523.5063 0 0 0 2535936.286 585889.0621 630837.6363 533454.5257 596158.7525 0 0 797690.0385 499990.0151 773162.7609 0 848384.6536 874035.9189 873519.8467 1386300.237 1007016.347 775277.3447 701119.1827 708384.0405 969712.8813 0 803978.8784 636210.2295 0 885003.9104 638965.53 689169.342 - - - - - 198.4933 191.7 4 198.576_105.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1751318.637 1973964.557 0 0 0 0 0 0 0 1558167.41 0 0 0 0 0 5488321.209 0 0 3222055.006 0 1583734.144 2631515.211 0 1629649.155 0 0 1441561.583 0 0 1943256.788 0 0 1314398.809 1751467.297 0 1137851.171 2254018.752 1386978.921 2485225.726 1627413.524 1590576.703 0 1971297.176 2201385.311 0 1178094.383 1228576.497 1574928.219 1631739.255 1429049.273 0 0 0 0 0 0 0 0 1787260.369 0 0 0 1434253.547 1938611.363 1498688.934 1899743.594 1557224.043 1115321.421 3425617.581 2824799.076 2707249.018 2297629.487 1456102.599 3430978.705 498262.1323 0 0 3584452.096 3084489.641 1554915.338 0 2725111.066 3667588.3 2088688.615 3088198.322 1332348.846 3415958.812 2584330.232 3236351.653 2135953.196 1320215.976 544258.2949 2183043.637 1935146.023 1533738.518 0 0 0 0 C12474 Novobiocic acid M+2H Unique NA 198.576 105.2 4 198.8543_53.6 0 9534547.602 2240134.104 2187643.849 1866423.689 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2164771.489 4041045.535 9791656.503 2632097.551 2815646.245 0 0 0 860789.0314 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2891145.364 2720432.403 7104482.204 6775224.428 3898715.247 2344559.381 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2118093.219 2318818.046 4964066.157 5475645.178 2544522.594 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2182925.667 2797436.253 4625026.97 0 - - - - - 198.8543 53.6 4 198.8596_53.7 0 0 0 0 0 1171384.059 0 0 1230176.337 0 0 1481463.107 0 1498724.204 0 1442934.538 0 0 1652657.068 929997.4524 0 0 1091648.703 0 2008042.672 1128586.705 0 0 1218919.226 1786555.571 0 931587.4678 2803151.921 0 1751669.726 1597051.294 825102.1642 0 0 0 0 2458376.842 0 0 0 0 0 0 0 0 0 0 0 0 1624537.942 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 690814.9602 0 0 0 0 0 0 0 1487525.919 1848944.877 0 0 0 0 1531182.545 0 0 1224151.745 2976012.034 0 0 0 0 0 0 0 1058431.41 0 520688.3381 0 0 0 0 0 734772.6026 0 0 0 0 0 0 0 0 0 0 0 0 1226963.045 0 0 1707851.62 0 0 1699815.14 0 0 0 1560395.786 1625242.749 0 0 0 1424187.252 0 0 0 0 0 0 0 0 3076299.524 0 0 0 0 0 0 1967316.3 0 0 1337262.594 0 0 0 0 2050557.842 1175796.513 2228359.505 0 0 0 0 0 1073102.736 1188148.288 0 1443884.666 1748777.923 0 1420458.566 0 0 0 0 958066.6297 0 0 0 0 0 0 0 0 0 - - - - - 198.8596 53.7 4 198.8622_58.2 252479720.2 168819700.2 162727899.1 156046338.6 329381540.1 322464774 251893154 324018232.7 323711285.5 328391588.9 343570969.7 351126468.3 312102055.7 372971322.1 307789052.3 373002697.3 305387060.3 260392638.1 355138876 289694593 306010074.5 392271026.7 241484789.4 338626387.7 334686007.4 338075859.2 290279147.9 321179977.6 351447609.1 370088490.2 334631213 350164804.8 331714813.1 373495184.1 350925418.5 309193703 347136701.5 353802031.2 283691782.1 333834577 324678003.1 392962114 363684309.8 401344543.1 330210481.7 341109674.7 156868955.3 150582938.4 141855112.8 161794919.9 172275853.1 174715274.2 236795293.3 244676919.4 367169758.6 323548941.4 298288087.1 301742760.6 344782838.2 326354195.9 317515357.4 356914835 442637591 339628676.4 356186658.7 290791874.6 298219073 299288769.9 343873917.9 335663550.1 322713165.7 369327164.1 230373126.4 230360910.4 338823795.1 377417041.6 348438710.5 288627241.1 330977755.1 335715605.3 330878807.5 348588378.4 356925367.7 358118960.1 343451723.7 347484815.8 340863596.7 330205221.1 331602084.9 376904377.5 315749054.5 327966031.7 312409452.8 317833737.7 150604829.5 152331347 135969921.7 148659238.8 174664017 174746092.2 229993089.4 220130979.3 351158074 327044489.4 321023029.6 328951431.2 330172240.6 375354516.5 379333335 285061710 345455126 288265111.8 391170519.6 339221011.1 301658841.9 344352472 311686946.7 320770522.6 341225016.7 330104205.6 230310951 229718460.5 331232303.5 333258882.4 328684543 334230403.8 330396547.2 352322617 411828868.1 343361487.2 372778251.7 322391195.2 366243074.6 320470236.6 398156178.7 322971165.6 330003140.4 334851582.9 373541605.6 350404387.1 289115062.4 285409596.4 156551524.3 154077402.3 148148524.1 166205418.1 198835454.5 186511847.5 243220053.6 233314434.2 366345255.1 301445724 290818703.8 290962170.7 328693384.2 338287167 330004005 329561960 286755377.7 327149645.5 384337862.3 407929738.2 356283218.3 328524036.4 338657841.9 319510969.8 332125497.3 241251682 241860011.2 368730819.5 356599992.3 341350514.1 257060826.8 318061348.1 360662999.6 439425773.2 332149431.7 291036306.4 325440929.8 321351690.3 339129314.2 330430747.4 336722185.7 345950453.8 357418599.2 293647177.2 306224689.9 184194026.5 184924744.4 170559451.5 311854127.9 - - - - - 198.8622 58.2 4 198.9402_154.2 0 659290.9561 893790.9494 598113.9072 738491.0229 778718.7018 209300.4583 2176267.784 1663438.639 2599450.964 1224790.562 2436227.12 2506744.806 1036185.468 1418344.086 758274.8226 1176329.561 529863.9763 1399113.772 1963475.739 772100.9212 1411432.746 1495622.17 584425.2967 1504622.963 1429874.841 1906777.768 1074141.517 1002392.367 849930.2117 1070462.856 1439344.187 1562999.063 1264498.614 1317907.588 1416031.642 1350682.64 1302437.562 1070869.392 1498081.45 1028968.372 1365040.336 1020139.497 597221.6029 1234217.728 1152415.078 1069559.266 629705.6041 743486.3078 1137894.503 1113258.916 0 1214237.346 600863.8161 1552767.178 945345.3309 593034.6908 1389235.356 1575806.006 1373983.802 1509297.109 760486.0797 1320929.991 0 391722.2211 1988858.33 1413537.034 1466247.837 1370339.915 1456270.593 1374378.215 2095862.366 1055826.527 267293.4909 1430432.205 2036566.181 1571463.821 1184311.526 804868.7134 1455265.226 1007531.15 618684.2884 961228.7656 1614730.543 1436557.21 1481735.494 1606789.053 1333067.182 1443683.943 2132190.236 947980.6663 1025666.425 1577877.244 1318207.311 0 0 949661.5854 1055157.342 995749.079 1099893.912 654611.9065 916780.2566 1619626.813 913918.2235 1722204.369 1550809.013 1558020.756 960012.2882 1175636.82 722285.9126 1079538.147 696158.2441 691414.8526 1118500.46 1048168.711 628724.2111 978857.2412 1230516.178 961755.2307 1297714.158 623846.3249 495304.2186 1484654.445 1551906.145 2911354.621 1609100.538 1704347.149 1520996.266 1347511.339 1581682.818 1293567.955 1360476.164 1707241.336 1198432.312 2003175.324 1235793.627 1058357.769 1303451.164 1413047.153 1575479.589 1325013.461 937740.6594 0 365851.822 2380032.035 1124453.229 871327.7841 1293488.021 818062.4271 815914.2144 1207950.448 1166793.354 456348.4348 1121090.438 1368649.032 1662408.48 1428699.655 1307714.654 1371935.512 1471666.466 1451190.448 1642066.966 1406480 1019307.62 1367549.134 1573422.853 1536183.188 996763.1105 675998.1697 1203511.206 1731499.587 381553.8432 447660.9418 947045.992 1412374.688 2313678.859 1601247.728 1838699.192 1404664.741 1586555.556 1922496.539 1606438.993 1359371.516 788860.3345 1083048.018 599093.5208 1067544.991 1337388.467 939050.1987 0 1475425.945 - - - - - 198.9402 154.2 4 198.9565_16.4 0 235935.4802 237088.7825 364063.816 436921.0158 299565.3046 368930.0429 346074.8864 239160.5614 365522.559 327039.8939 336190.6697 351807.4065 363038.0999 343220.1162 0 333723.2061 334489.9199 352159.7645 330684.597 0 382686.8465 0 556165.9562 497387.9962 495172.5931 385420.2542 380910.4546 484222.9243 355472.4564 356458.1971 393736.3341 392817.8574 403163.5865 442335.6478 317461.5967 410883.1473 377808.8903 288524.9132 307859.2425 276062.6424 0 266196.6181 0 292885.3436 315193.0526 336284.0254 302474.652 367651.3089 184676.5632 194634.5552 267891.1249 351006.6422 502826.7183 264488.4895 317337.3085 363892.7779 326429.2379 365443.5136 386576.2463 383541.5723 408137.4035 376384.4635 329393.0836 295199.1601 336849.6289 387346.1436 407475.7639 367644.372 332284.3736 363618.1025 382769.9474 479111.9214 536011.1952 385873.1463 325953.5945 308958.8442 277883.6672 338261.5873 315493.4705 283836.6957 329932.6452 267870.9706 346849.6571 371959.1372 335577.0237 364633.3074 443937.9191 370814.3683 427491.9439 452737.8979 423628.0611 475837.6982 409264.3213 452774.1758 376766.2451 383060.7463 414988.9815 368017.5093 367392.9295 470442.4521 509414.1835 390696.4112 408952.5714 372708.5132 404852.8706 422638.0362 363203.6374 369243.1192 333686.6106 238630.6855 292980.9025 336348.754 293887.5671 326513.1581 340834.4656 368576.0475 399741.5553 382444.7906 369506.2618 535041.4092 550519.2132 443097.1201 406594.0148 360971.0206 270790.9134 357008.0106 330100.9083 293387.3913 250382.7687 266056.9058 294802.9348 344232.7941 321378.2931 282302.6358 366026.0213 366928.5903 385716.1553 326917.0872 371959.0174 459741.1477 440320.8117 353182.2034 363518.999 343165.8889 378434.6657 377996.3063 386759.2963 451529.0036 476870.1543 416575.5763 435200.8141 453330.5881 462897.517 429648.821 426234.32 422144.9247 408718.977 399018.8047 415275.3339 415735.8073 400497.638 427871.0299 315530.6454 370807.0434 430757.876 431965.7438 481231.075 491436.5083 368475.2847 178990.6361 217772.8504 241354.9649 263668.4683 230045.2353 211681.3056 251599.8674 277259.8505 350947.3452 281913.7106 293464.034 264958.0737 299616.462 295238.746 297412.908 335678.3844 369617.9305 332490.6211 333862.8037 333330.95 357004.0395 - - - - - 198.9565 16.4 4 198.965_118.4 0 0 0 0 0 980576.6381 1106232.386 1340953.448 938462.5619 1558553.866 1452874.839 1121350.773 1441655.82 1158006.998 905369.9754 0 1298382.157 1130346.437 1224697.084 1184132.794 1155220.229 1468071.756 0 0 1161203.284 0 1388166.983 1094227.802 3379780.598 1200197.496 1294282.247 1224616.972 1526130.895 1271768.315 2362225.66 1747075.436 1231471.239 1256479.164 1976468.564 1051166.619 1227017.151 1270555.313 1650519.618 1744219.887 0 1310957.008 852941.5594 1470997.139 0 309527.0615 227581.1672 0 805919.3479 1173605.386 906349.5075 1091891.86 724757.5884 532444.2002 808013.9498 1067768.469 1046381.243 1142968.589 1161822.775 833494.5248 1222979.753 1330042.531 1683673.489 1653691.233 1803115.977 1080980.413 1194274.052 1673439.942 1187908.58 1290306.343 1546985.573 2200295.485 1797997.992 1739394.815 1801889.598 1721160.739 1732001.247 1411381.465 1934483.127 2114260.047 1544211.341 2947365.566 2221878.225 2228158.224 1263450.937 2176948.961 1747746.923 2011070.882 1923841.248 1837646.63 0 392087.8753 502435.9907 299624.7232 362391.4817 305179.1928 876677.8637 718635.4511 2793954.106 1387881.892 1433321.991 1465124.235 1347097.656 2286044.776 2498097.989 1742192.618 2170710.667 1350793.159 1795494.146 2199742.959 1600759.145 1816933.134 1804144.368 1785620.245 2220117.891 1788171.591 526839.4919 734273.1078 1936380.882 1705834.422 2138843.031 1597450.465 1678027.12 1925699.837 1171382.831 1143225.99 1749026.11 1777991.552 2429854.242 1614847.032 1380322.815 1707308.021 2482742.731 1529832.684 2242028.757 1950977.931 1092944.481 1169789.515 328583.4654 418727.0098 335974.4723 315867.9072 307533.3526 291289.8587 1047821.202 1179231.455 2258101.521 1459979.978 1490465.048 1658831.914 2088543.643 1511823.78 1884705.888 1964762.737 1530991.432 1923165.125 2228003.67 2138820.779 951259.7968 2030316.653 2122723.307 1239676.803 2213709.17 1068426.843 1117167.554 1779456.36 2013303.019 1281883.411 1015419.604 1156570.231 1057474.407 1443104.213 1551589.068 1439431.56 2815571.455 1787937.531 1468339.882 1524789.104 1132345.602 2205918.531 2907332.201 1595086.307 1452658.687 479337.0128 556345.9188 408222.3793 767674.5594 - - - - - 198.965 118.4 4 198.9744_85.4 0 0 0 0 951790.2626 544463.3197 182001.5559 218238.5996 765560.3597 631932.9971 365630.9127 1116834.151 1965697.404 606134.1599 693875.5421 0 350283.6732 234823.1742 725210.9179 0 0 1314877.657 756956.0604 185403.2899 771778.9056 766935.0871 855945.0055 251878.8466 298399.296 0 514493.5655 338696.6466 620530.7673 1971959.069 0 981991.4146 1632781.433 557456.6767 234749.7911 157760.9039 0 1237733.835 369649.5733 0 515435.8952 516357.6027 0 0 0 0 0 0 337331.0128 305214.5952 794406.6264 278445.2222 408523.0776 580005.0462 641700.9623 422310.2561 235565.0835 440595.5869 511893.2089 283681.609 462833.1003 379203.4801 314174.5315 362485.5394 607247.6522 398340.8077 396582.2616 1381305.96 386317.941 334379.8487 1392224.469 514572.0533 755935.0496 264203.882 473952.9658 984475.9611 570012.6016 757750.3659 432764.4021 1057188.847 296097.6538 2470345.812 1069507.539 967419.6166 689897.9862 769495.5908 447791.2114 1107480.603 1067317.008 969612.8096 0 0 0 0 0 0 120439.8932 150507.5952 628285.9453 500995.663 347137.3879 0 606571.4173 645068.2184 384836.9772 2162288.132 1895505.859 0 1649431.751 534434.1451 534502.9073 611757.2328 625220.2975 488765.3039 224587.0412 279125.8474 60736.40156 69878.55019 0 691103.7913 1488503.863 1276025.101 72220.4043 332360.6788 1445985.19 1085673.44 1112067.378 798407.912 2025949.891 553559.3468 603777.2369 909113.6125 613450.5018 374784.0877 0 338029.2622 1005741.686 949199.823 0 0 0 0 0 0 412757.5024 402968.0715 470701.6317 373039.1379 354265.7311 478441.0763 646972.531 579443.3435 704809.7799 462875.768 482988.0692 643152.7585 914432.9166 1198843.723 833461.8273 474312.3374 4354171.295 928731.7878 390017.242 392777.1167 387274.2178 531504.8132 542972.0745 0 417943.8522 721736.1288 494278.1594 999710.9992 769645.5319 405505.5193 0 740324.4207 435572.1457 500420.4152 716928.7954 0 778553.6805 611592.6944 601297.9886 0 0 0 0 C11020;C20685;C20687 24-DP;Dichlorprop;2-(24-Dichlorophenoxy)propionic acid;(R)-(24-Dichlorophenoxy)propanoate;(R)-Dichlorprop;(S)-(24-Dichlorophenoxy)propanoate;(S)-Dichlorprop M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple NA;NA;NA 198.9744 85.4 4;4;4 199.0011_107.9 307867.6708 563928.6331 0 0 0 953604.0634 0 0 0 0 670706.8652 565285.2485 825140.103 832441.5583 482690.3746 0 609522.9044 0 591122.0528 0 0 813539.4094 312497.7755 0 52721.11423 0 0 601495.5676 793688.1864 706267.7246 568884.0371 0 0 259212.4743 0 774626.1082 973457.1843 763394.8714 0 0 554984.6129 889922.0932 777633.8923 691742.5012 705078.124 691476.2898 0 0 0 266926.2244 0 0 399429.2826 289958.3784 845266.4079 297804.2987 353026.7587 391296.0792 583598.3843 290155.814 528283.7877 706191.0323 882167.9859 1655700.188 368526.3142 374034.4822 379884.2997 280915.2542 277911.9435 574195.2977 286389.0856 393697.9265 284208.7095 425090.7642 290484.3012 865296.682 507093.5078 488347.996 430949.7381 350396.0005 351311.0717 315808.1392 387500.7368 990916.6763 383533.4252 1477869.056 1068950.105 222228.2281 186062.5986 1569101.773 316927.5134 533805.9764 294110.5356 735988.9334 354107.2181 0 357886.5367 159593.6288 209004.4222 32230.21414 166458.2396 225581.3865 357045.5048 176290.6304 1008088.335 268345.9227 559348.7943 620989.6765 82830.90138 886285.5066 677537.9275 296037.5814 874788.9792 852415.5458 219552.4641 631846.3859 230093.8373 527379.2339 777239.7881 872053.4619 217652.0636 194788.573 927640.0805 313425.4645 219461.0071 982955.9483 774935.2619 0 1204287.059 1049066.411 487799.3071 549300.7173 531530.239 791818.2261 106159.2985 326402.0712 197227.4267 531106.1071 985765.3933 891254.2898 613308.8119 907405.2168 194635.0015 159643.9301 48918.83223 435986.7763 253102.2148 0 251085.685 266488.3614 506183.4351 322297.6183 215863.7058 410008.5339 747048.2755 453301.6793 543215.3003 908499.0767 282404.4229 814398.1842 244239.8018 1463525.214 231562.4689 623646.2965 373930.8192 539692.822 263309.0745 189029.1672 266372.5623 501344.829 1933648.493 425449.623 288688.6947 887451.9674 874643.1337 637714.9004 213333.7908 513713.458 373909.7903 803908.9767 571224.3722 333318.9968 757827.8218 0 872042.2813 455037.5436 356660.4975 149383.2714 299813.6755 546228.459 291529.8372 C04309 Phosphoenol-4-deoxy-3-tetrulosonate M+H Unique NA 199.0011 107.9 3 199.014_151.5 0 0 622969.8262 0 0 0 0 0 0 0 897925.0946 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1045099.199 0 0 0 1317828.896 1583773.158 1312165.793 1276056.119 951272.405 0 1145378.234 790190.3874 740406.3154 1175590.172 907609.9408 897463.0058 1017613.791 861524.7922 1174075.851 685092.7706 0 870092.3167 1660291.794 1413698.694 1627513.938 0 1049429.14 0 0 1281184.883 695464.9243 1023722.151 702103.4021 0 819455.5627 1401832.378 907688.2778 1312495.074 989158.2895 1177145.391 0 1193864.179 0 0 0 1200896.069 1220344.169 0 1346292.079 1044942.048 1004286.339 303601.5755 1022679.579 1384589.616 1757412.678 982804.5114 566186.4149 624571.7414 580536.6529 479883.5303 1182025.109 1211579.249 965148.4329 1033749.254 0 1430387.28 0 1240383.485 0 0 1257952.648 0 1155060.932 1345338.108 1268793.904 1023341.399 952323.2678 1081928.519 636547.2857 597581.6242 1027650.142 799552.5412 1422768.148 0 0 0 1092410.489 1730466.499 1243132.794 1004985.613 1853106.341 1365462.702 1017453.007 0 866136.2711 1179543.287 1352775.996 1239470.362 1049116.376 968899.6337 1361489.158 1446715.699 1275627.591 1558745.289 1556644.487 930250.6675 686001.9862 759866.4548 1329849.67 1305665.075 851036.1013 1520989.262 686775.1866 0 771185.1454 876915.6207 1227347.668 1202058.501 952519.0988 0 0 923188.5646 0 1157539.045 1195508.991 658698.3985 428606.7836 710117.6067 805817.9504 0 1483028.263 1017510.552 1208891.068 1467260.701 1215437.161 0 0 1266914.12 1026197.791 1001448.872 1028918.064 1050283.479 1221587.301 1016462.592 803820.9363 1598136.701 1029231.378 1516455.311 1027562.97 C12285 Sucralose M+2H Unique InChIKey=BAQAVOSOZGMPRM-UHFFFAOYNA-N 199.014 151.5 4 199.0281_190.5 158392.2091 0 687280.9277 0 7054911.854 6858220.39 560649.1314 613361.6847 1909018.594 2187190.594 3421562.498 2458566.358 2124876.14 2667208.846 512975.2301 1473157.589 677875.2915 0 1491364.864 0 2810932.509 5274636.064 2978052.755 1987108.099 7073228.634 7452632.274 1044602.401 1272059.591 797375.3605 784964.7079 518980.1191 1681506.08 2323045.364 1663305.664 2757979.34 2761340.422 2572559.688 2326598.483 1231011.266 2405448.815 1556593.918 2547800.337 1739006.153 1281140.367 4774177.208 7103946.579 408721.3128 408738.2302 0 1333791.25 4429556.782 4186230.197 1130279.543 1333517.657 1327830.009 0 1579658.151 0 1422041.545 1379719.962 1678921.079 1337181.252 5078548.896 1232049.849 1794495.409 750244.0544 0 1552679.974 0 964602.692 1140211.247 1928289.234 878440.646 1154576.91 1857592.602 3289341.752 887242.0134 0 0 0 0 0 985199.8277 2006209.536 2294722.702 0 1747994.638 1287821.533 2008017.133 5353704.393 1581947.058 3152317.576 9168969.778 7694224.809 2307024.987 3071455.979 520482.5198 0 296515.6566 353843.0289 688531.4336 621977.7508 3247166.924 704697.7346 1818823.108 1793643.203 1332300.111 1635843.247 3352905.978 1618445.158 1453783.428 436561.8872 3290923.247 1578181.058 168755.2294 0 631494.4233 3853091.185 3646353.406 3005011.165 436960.8537 322967.3016 3212581.765 1642276.229 2907410.689 5431674.853 2209882.266 2833043.115 4070279.184 1435575.027 3686167.332 1155523.644 3402018.806 927025.5924 7205835.368 2061532.018 2020557.769 3184009.802 5483797.654 5459611.508 7753268.557 5547667.739 0 47145.01936 219519.6317 40062.89775 201307.3528 0 238872.9747 222270.3871 3626550.561 158198.9843 402821.0076 486824.0052 3684116.642 3461137.594 1640858.061 1547476.37 413632.112 1729849.836 5455799.265 5874400.929 5189975.854 4154384.339 3111650.163 4076699.768 2163481.352 244943.4275 182633.4882 3553351.796 2109613.49 1189838.506 533405.3702 3293923.158 5990098.971 6221089.807 5263547.8 2200409.482 3807394.046 4998452.123 5745141.329 3356296.006 2271998.56 2042637.565 2305650.514 2361415.737 3707775.161 38743.17436 0 211915.9867 455099.6443 C07761;C14407;C14456;C19364;C19468 Cephalothin;Cefalotin;2-Chloronitrobenzene;1-Chloro-2-nitrobenzene;4-Chloronitrobenzene;1-Chloro-4-nitrobenzene;1-Chloro-3-nitrobenzene;Nithiazide M+2H;M+ACN+H;M+ACN+H;M+ACN+H;M+H-H2O Multiple InChIKey=XIURVHNZVLADCM-IUODEOHRSA-N;NA;NA;NA;NA 199.0281 190.5 4;4;4;4;4 199.0454_71.3 0 0 0 0 0 546112.5868 0 0 0 0 650833.5162 0 0 544144.467 0 0 0 0 0 0 0 461559.6065 0 0 958427.3574 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207568.5226 0 1767490.983 457899.8508 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 503910.2097 344119.4035 0 0 0 0 0 0 0 101055.8751 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 648801.929 0 0 0 0 0 514721.8837 319965.3324 0 0 0 0 0 0 0 126157.4403 1265100.131 0 0 0 0 0 0 0 0 0 295999.1606 0 0 0 0 0 0 0 0 278122.4253 259750.4191 0 0 0 454372.2918 314778.3267 470809.628 0 0 563241.7207 0 629072.0072 0 0 275394.7558 281166.3136 292076.2371 0 0 0 0 C08042;C11283 Nitrofurazone;5-Nitro-2-furaldehyde semicarbazone;24-Dinitrophenylhydrazine M+H;M+H Multiple InChIKey=IAIWVQXQOWNYOU-FPYGCLRLSA-N;NA 199.0454 71.3 3;3 199.0634_51.8 0 0 0 0 0 694412.3588 1177800.013 0 5201440.276 611351.0679 0 1834401.147 786350.6289 569930.7925 0 0 0 0 0 862629.956 2581738.829 0 1082245.485 1009111.453 137548.0972 0 1890091.668 0 0 0 0 1198612.709 4153502.396 1904499.751 0 4080763.73 6497946.175 3054205.389 483556.1316 3357525.027 376610.3035 3301489.788 0 742955.7876 0 1157454.373 0 0 0 0 0 0 323476.8824 461597.7231 0 0 0 1123428.387 0 7038981.214 0 261398.5766 1635117.428 1252442.747 717499.8978 2009656.263 580445.1635 112702.5525 7185561.591 1412524.596 877342.1949 5154061.798 1170137.626 693787.0391 1359789.054 1945026.8 0 2020905.855 2571872.126 1673727.659 1426149.877 2845243.973 4255618.491 3926125.978 499649.2889 4391198.201 2952539.929 1278010.774 753898.7914 2226648.494 614239.0605 1091230.707 531074.9081 601349.0027 0 0 0 0 0 0 741959.5309 851179.7919 561417.3476 2190199.274 4877427.791 1044526.358 729651.2365 1549686.974 3920108.556 10847155.6 1112696.627 0 2365995.258 624246.1421 665873.8965 1561983.643 2343832.538 2673693.258 1062938.677 777923.0362 1299179.788 568486.6758 995485.5159 639495.7879 1084056.382 4950474.094 692129.1153 1484710.327 912627.8135 2005831.205 1943220.562 2904191.464 3104258.617 3347379.437 3651702.952 1742547.415 919192.7505 391975.5465 0 516760.679 662144.028 696881.0518 0 0 0 0 0 0 1209570.953 877704.8786 727419.089 0 762160.0482 1050867.634 2668649.75 737830.8714 655843.6024 0 2131790.122 2690457.641 3506485.281 871500.5369 1253009.732 0 0 1238643.432 1442141.296 605548.5314 716303.7123 1207680.43 2741606.162 0 643238.4951 1411657.876 898634.8213 2505236.675 4637108.714 6014162.281 0 647784.4908 2289557.67 1384074.686 2059871.667 6056226.094 2102595.816 789640.3915 819220.0412 0 0 0 1526150.184 C19087 Monuron M+H Unique NA 199.0634 51.8 3 199.0743_105 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1478031.169 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1571956.039 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1250458.005 943648.4393 0 0 0 0 0 0 0 0 2189081.108 0 0 0 0 0 0 0 0 0 4044682.382 0 0 0 0 0 1355458.468 0 0 0 0 0 1265669.077 1505397.528 0 859737.2899 1117681.447 4114256.029 1185516.326 0 1792875.075 0 1235545.972 0 0 1338554.517 1033838.836 838316.4597 1295696.316 995986.3002 0 0 0 0 0 0 0 0 1895948.41 0 0 0 1307219.799 1954934.383 0 1340842.467 0 825472.485 3018101.261 2270211.318 4090338.066 1568221.288 747044.3396 1960572.517 0 4238575.567 0 2861632.783 2202548.471 2948712.472 0 1975106.762 3726809.012 2383899.855 3210675.632 179517.4699 2372728.402 2423836.709 2615438.928 1949360.012 971161.253 0 1866652.824 1421344.188 1125760.98 0 0 0 0 C07717;C07724;C08447;C14230;C16926;C17856 34-Dihydroxyfluorene;12-Dihydroxyfluorene;Dehydrosafynol;(2R11E)-11-Tridecene-3579-tetrayne-12-diol;4-Hydroxybenzophenone;(4-Hydroxyphenyl)phenylmethanone;Capillarin;Atractylodinol M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;NA 199.0743 105 3;3;3;3;3;3 199.0823_65.6 859158.4595 579573.1697 274648.9872 249741.0836 706102.5882 1115095.873 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 478861.1353 0 0 546905.9041 371107.1293 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1065918.227 502151.1833 373338.5288 377429.2834 380942.0342 433210.0914 455299.6444 450438.0926 1579777.117 1188805.297 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 667170.9829 1258994.592 0 588237.8089 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1272208.52 1751331.587 347166.3257 433410.982 533254.528 345816.929 408068.3553 358436.4316 580348.1305 477332.2003 0 0 0 0 0 0 0 3319286.187 0 0 0 0 0 0 0 0 0 0 911738.892 630702.1304 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 752282.3259 394440.6254 368430.7643 369491.8936 395575.6111 371266.1288 424282.5584 407296.4175 338231.1062 527250.1812 0 0 0 0 0 2697950.301 0 0 0 0 0 0 0 0 0 1347875.896 0 370803.0039 346956.5954 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 451523.0146 577929.946 417079.2897 414400.3578 437668.4105 1102504.448 C16366;C18498 5-Acetylamino-6-amino-3-methyluracil;AAMU;Cymoxanil M+H;M+H Multiple InChIKey=POQOTWQIYYNXAT-UHFFFAOYSA-N;NA 199.0823 65.6 3;3 199.0883_81 6169518.191 3905404.237 3899902.829 3785832.027 0 578213.0688 0 0 1764380.513 0 216861.1379 0 257154.4364 0 0 729205.0892 0 0 0 0 2819485.925 296263.1673 0 0 1611506.686 661965.6917 0 0 119064.7193 0 0 0 640395.9541 84652.30855 0 0 206989.2059 0 0 0 0 0 38874.15694 35273.52161 584411.7163 784563.1296 4046606.297 4100547.035 4185187.842 3941596.998 4041500.592 3990021.82 0 0 0 777182.8571 0 0 0 0 0 0 156329.5299 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 758198.7689 0 0 0 0 0 0 0 0 387267.0486 368981.6777 3980996.618 4129359.66 3931161.377 2049837.76 2380634.887 2220341.189 776485.6102 445207.0063 529201.87 402116.7595 921195.3673 468709.362 0 0 486574.114 12596938.85 639005.468 0 1069768.834 0 0 0 0 478001.3265 501314.2052 476493.8647 479467.7793 450714.3682 1233435.272 0 587794.6723 624045.3962 0 583262.4142 1047185.005 958069.5806 0 0 596901.7165 0 1073979.602 0 0 493339.8459 550794.6474 0 686950.4761 660751.7762 2091941.891 2121018.312 2081506.103 2482171.695 3103336.155 3079664.247 0 0 0 0 0 0 0 0 0 0 450989.6657 0 87657.77278 334161.247 1692523.334 1572672.594 0 77215.33291 0 0 0 197089.176 0 0 0 0 257360.0871 0 49566.35597 0 0 287173.3076 0 259306.0621 0 145388.0941 105929.1039 323857.2264 317355.7811 3047285.103 3024758.244 2649726.992 9393250.616 C02997;C12245;C19430 N-Acetyl-L-histidine;Methyl5-(but-3-en-1-yl)amino-134-oxadiazole-2-carboxylate;HC Red No 3;2-(4-Amino-2-nitrophenyl)amino-ethanol M_[+2];M_[+2];M_[+2] Multiple InChIKey=KBOJOGQFRVVWBH-UHFFFAOYSA-N;NA;NA 199.0883 81 2;2;2 199.0948_30.5 5812956.129 5768601.586 5225232.543 6068009.731 13088233.31 12356198.94 6228136.763 8032976.157 5750156.57 8801485.692 9002948.91 6179799.415 6955969.468 9496125.472 9180033.943 9533859.438 10316420.12 9567144.825 7973502.817 7981946.667 9852707.521 9558871.701 10692680.71 8612716.819 12314010.85 12421711.76 8114167.402 9189253.161 8833572.532 4326582.329 9370370.519 10725936.66 10305140.07 9233658.264 8120378.998 5503175.584 11336548.3 9751101.503 9312646.343 7735246.185 11245232.96 12392418.18 10879310.14 9575914.545 10257240.1 12861167.73 4674447.47 4654854.121 5831181.244 7229698.759 16876026.73 16146534.64 11430375.15 11029882.34 6579995.752 8048004.949 6445929.685 7299093.629 6929729.233 8314212.747 8298549.833 8761233.579 8250848.48 9944863.529 6662321.644 7037824.56 8082866.334 8408288.29 7377926.249 8821965.051 7362748.699 8591433.718 9989400.288 10042179.93 7422832.414 8989007.079 7717735.32 7463994.193 7839890.899 6252463.461 7531517.389 8140521.412 8092646.511 7581817.295 8393870.305 6290515.382 7925803.453 7878068.895 9869722.374 10397611.45 9156662.623 9208861.959 11173192.89 11218493.88 13287548.28 14539334.13 6351463.205 4016832.746 7015652.825 7165849.468 10187643.39 9748727.576 6028564.61 6787729.383 9566896.396 9457748.539 8608399.028 9332470.96 8797886.43 8570691.45 6761229.13 6481426.353 8447113.749 6915616.92 5919112.066 7322969.091 8031052.691 6962938.686 5170605.783 7994869.745 9940016.02 9954020.099 10061939.25 10268850.8 9301415.13 8853057.984 9030326.816 7746084.563 10603833.89 7977094.709 8708328.193 9718484.246 9589607.37 11082666.17 12332595.02 9445806.379 10517672.62 12347359.43 13753917.22 18463687.95 10319883.78 10040858.45 6278930.982 5744527.273 3860334.049 6173098.889 5604086.339 5440150.433 9237244.469 9256311.879 9624822.565 9351451.837 8310524.632 9016947.694 10139785.14 9503322.501 5809108.693 4647362.991 8176115.217 8370561.099 11537582.2 11153927.83 8118198.835 6469500.407 5159189.41 9611709.059 9201556.384 8855137.368 8876351.952 11981846.24 11312380.96 9304351.417 9399295.856 5355913.204 10335318.15 13663167.27 10825301.42 7863947.732 18671874.53 8936732.343 10183355.22 8695414.148 9468098.479 9531147.429 9993826.761 8406091.355 9093965.643 5228855.77 5173000.973 7278635.661 6966350.786 C06579;C09853;C16644;C17454;C20789 cis-23-Dihydroxy-23-dihydro-p-cumate;cis-56-Dihydroxy-4-isopropylcyclohexa-13-dienecarboxylate;12-Dihydroxymint lactone;1-(34-Dimethoxyphenyl)ethane-12-diol;Paeonilactone A;7-Deoxyloganetate M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA 199.0948 30.5 3;3;3;3;3 199.101_38.1 22302849.42 22400133.9 18299584 19220481.33 48967461.77 50697953.59 25329628.07 29006009.79 27282484.67 30525714.06 32320133.23 22802827.45 27169878.67 34322888.13 35002431.73 35849300.9 37862042.23 37491925.31 29294099.76 34419831.27 40897643.56 36011150.5 39713928.16 34026819.61 48917074.64 47853314.83 30843790.17 35632515.82 35149301.87 16812478.8 35124521.73 40325317.89 38073482.65 35230529.2 43345350.52 26445366.9 42773943.29 37673278.08 37374704.76 35637577.63 39193261.88 47514519.2 40918194.98 37026218.42 40469421.73 49504297 17869447.35 18774828.96 23036798.12 28089011.22 65441141.75 61822952.62 42898822.49 42144179.92 26680801.38 29268986.4 27959700.2 29394677.7 27884980.49 34425079.65 32334685.57 32368464.64 31903030.21 38284096.86 26959501.76 29092044.65 29743813.19 31153582.36 31156937.38 32816828.65 28868942.27 30637635.94 39647948.85 39985220.26 29767337.57 36801924.22 29959454.93 31131437.05 30731246.79 24116856.69 30124231.76 29953935.1 31197459.37 28898156.11 33106317.41 22905788.79 29293216.87 32538161.64 37572721.03 38302723.57 37221293.07 36567565.52 42662675.67 42878316.4 51483276.69 58864245.23 25182934.1 15602242.61 28673337.14 27985990.42 39254468.64 36196807.17 24996474.11 26621761.74 34115327.35 34588798.2 30852651.86 35017305.86 29998843.51 34562783.28 23143280.15 29203502.87 29102512.81 29590690.77 25498655.06 32260592.11 33297884.45 28214631.48 24363833.95 32652273.14 37410184.04 39653896.5 40557266.36 38744586.02 35391046.91 36049812.67 33229964.18 31408690.82 40339681.14 33838692.74 38701668.06 37808019.2 40971656.04 40604845.44 47485400.51 37817531.4 41884606.8 48530807.83 51668149.92 68896687.76 39809076.61 39188472.32 22752665.1 21724308.4 15440409.52 22768208.66 20776596.83 20099045.99 34902928.74 36229366.67 36742734.4 35478447.01 35199561.41 36746226.4 40759903.6 34253136.74 26019121.46 20048086.66 32270804.94 32533104.05 40431129.72 42825869.69 29397663.93 28264410.62 24828107.06 36506229.17 37579175.95 35208823 35464015.18 41783882.32 44030764.1 37148824.7 39155561.19 30247159.12 38608703.92 53825969.66 40416177.1 31374337.68 70327870.52 38967420.74 35817694.12 34902462.15 36111799.41 40030272.11 38326282.73 32360680.14 35482225.71 19072444.84 19040198.38 26951151.23 24745112.56 C11799 SKF 91581 M+H Unique NA 199.101 38.1 3 199.1056_31 1805816.733 3158249.503 1781806.809 1403487.055 7237789.323 7129593.738 1995797.881 2747996.352 25791793.34 3369527.74 3099718.831 2045549.039 3084707.336 3148705.439 3351071.687 3257340.99 4845072.215 4474209.939 0 2928408.378 5475353.008 3910260.138 3779069.369 4339072.487 7173260.93 6184982.747 50378787.64 3751865.659 3192720.718 0 3302373.145 3992885.231 4796268.781 4420431.874 5020397.337 2073863.64 4893958.009 2901742.145 4793315.471 3327812.717 5886554.272 4163768.538 4162340.055 3901143.803 4661827.894 7092640.064 1171318.868 2226180.951 2416129.465 3125935.207 8329347.385 9378715.511 7480936.332 6698522.39 2272735.816 2428511.824 2008476.166 2592365.114 2631430.987 2558194.504 6878929.271 5716014.56 6807937.746 5250317.642 1599612.808 4758311.115 9038030.068 3778567.32 54189980.75 3997772.273 3219064.773 3017109.402 6906700.85 5406343.468 2599806.672 7004096.275 3244952.026 2495056.689 2781954.988 1694331.196 2402312.542 3022047.435 3003888.497 2085081.788 3022596.646 0 2919174.488 3440105.936 4606597.32 3715917.961 4016095.003 4133002.951 8340071.57 6150214.988 6469597.87 6894719.8 3058039.674 2049616.17 3721091.305 2885010.623 4957068.874 4285231.169 2524528.581 8969419.223 3356135.888 4153310.426 3629699.902 3660929.008 3457947.989 70068903.95 4755376.734 3017683.578 3233970.352 3282102.892 2320176.674 5118951.208 3578911.366 4468233.918 2271116.907 3282176.102 4703927.733 4831463.392 3856438.482 3790750.843 4906538.929 6642680.213 3496793.333 3380855.238 5150785.478 3045662.834 4429994.838 5408053.423 3866578.908 4099064.662 5980243.604 3743607.116 5506900.032 4702738.771 5406093.081 6538472.592 6143474.204 6382124.713 3031808.473 2646720.51 2069410.943 3202330.834 2831187.704 3476983.187 5324085.35 4619871.516 4243567.297 4315201.475 4440183.551 4589136.209 5008820.195 4391010.562 2964325.453 2281829.697 3898205.663 3698485.393 4447615.683 4676147.052 0 3071526.441 3043720.574 4193888.86 4117863.483 4728741.026 4924239.524 4728862.817 4750736.934 4502497.952 4185513.034 2711932.16 5142739.42 4993195.054 6221739.066 3546001.802 4819721.818 4043852.177 6001878.346 3856727.187 4287505.299 56537637.14 7802156.068 5813834.897 5270031.935 3020076.486 2990487.516 3387540.886 4222204.295 C15726;C18044 Zwittermicin A;3beta-Hydroxypregn-5-en-20-one sulfate;Pregnenolone sulfate M+2H;M+2H Multiple NA;NA 199.1056 31 4;4 199.1329_255.8 1174150.48 692172.7683 505259.5667 472136.7077 0 343682.8891 310691.5368 530832.9581 476518.7539 0 374443.2875 583867.6903 605461.9688 354581.8943 448209.6092 209051.2333 0 0 430404.5612 0 0 652484.6708 407625.9459 0 567754.2378 0 501710.5688 643277.261 624837.7192 794888.6827 0 442068.1432 339534.4744 391857.6984 0 426682.5077 902704.4937 189829.6408 308034.9981 0 556018.819 541943.7201 385975.7511 530007.676 505343.9588 678113.2018 712394.5105 310483.9219 0 409055.567 409897.9856 519383.6669 334387.5845 562879.4927 587904.6304 560697.1454 559595.4526 588242.1312 436655.2226 280890.2967 472243.0397 709085.5004 540730.6679 1075430.641 998602.2388 808950.7785 440677.5271 723859.6803 608009.7825 664095.9594 758435.8839 516888.7091 385220.127 458918.5724 403654.0722 671798.623 0 676684.2363 487546.5833 584574.3655 406397.9332 0 417704.6552 561428.1502 336580.1546 430844.6674 0 602828.4485 316711.6087 467258.3096 184794.1235 0 479658.4275 470370.4879 439214.6285 361281.5701 496216.4134 435862.9986 459116.0003 801956.1987 543773.6919 323903.3843 507232.7074 259919.9763 279787.8322 476483.0268 631250.2226 384605.785 0 565064.8453 0 221442.7477 299722.6035 0 654940.2186 0 437797.9516 210306.3862 630898.8629 342012.9353 590288.7321 325556.6901 757862.5931 693866.9208 0 616776.4813 605775.4568 0 814555.4476 560750.4143 550642.0974 350524.534 512600.1419 478934.1538 415520.9254 465947.6131 559421.573 564745.5447 360047.1795 487689.1008 452374.1101 610788.0889 714808.6509 774829.8484 912131.6886 626601.4458 246422.2539 665594.0167 667991.3518 384267.2309 443096.1133 441213.1335 492181.3934 443654.8637 562814.4384 474628.2902 583984.8449 571236.0534 579137.4835 534532.5205 460377.9131 533027.3474 455806.7878 347748.4533 711394.0597 431766.1711 619598.4558 565448.5474 576752.7045 534141.9334 649262.0028 563116.2353 458478.3411 278685.3804 416573.8556 254021.887 635958.2726 665895.3652 0 408715.9237 462178.8293 125241.5813 896997.8452 0 394970.4847 665813.75 602711.2791 275722.5683 120511.0372 653599.7175 591314.7442 C05575 Hercynine;NalphaNalphaNalpha-Trimethyl-L-histidine M+H Unique InChIKey=GPPYTCRVKHULJH-UHFFFAOYSA-N 199.1329 255.8 3 199.133_13.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4428087.172 4422113.999 3432825.845 0 6038337.645 0 0 3224382.047 0 314022.4231 0 0 0 0 4058058.076 0 0 0 4534897.707 0 0 0 0 2052981.837 0 0 0 0 600082.5708 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2049587.72 0 0 0 0 0 0 0 0 0 0 0 6808836.407 10620147.16 0 0 0 0 0 0 0 10128700.45 0 12201391.58 0 0 0 0 13764451.27 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12542311.61 0 5342041.821 0 0 0 0 0 0 0 0 0 0 0 10179268.15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 685061.3311 662972.9638 659133.8054 677444.5757 666367.7828 653857.4006 661596.2631 660065.1508 632900.7074 1402461.6 1432856.496 687439.3704 687910.0208 665160.122 647836.9761 640556.4721 657412.9295 1378544.269 645784.928 659593.7892 641362.1549 607942.7236 631305.5956 680593.1488 679172.5627 697149.5196 673406.9171 673459.7421 645656.3194 609344.0083 584351.0788 630457.1448 626043.8193 684752.6096 610561.2182 636390.6113 592223.6291 662977.84 29927507.82 1628067.218 671913.1887 659675.668 643652.4234 644491.9345 651398.3969 656607.9577 C05575 Hercynine;NalphaNalphaNalpha-Trimethyl-L-histidine M+H Unique InChIKey=GPPYTCRVKHULJH-UHFFFAOYSA-N 199.133 13.1 3 199.1441_30.6 3828728.723 865270.7266 488814.2884 1033654.817 498377.4319 716779.5663 1956540.757 651111.2246 2870599.538 611807.7428 1439422.382 2514171.274 5992127.168 974408.9256 1220373.132 4336207.892 1619723.971 627718.2446 466897.8376 438541.6667 924698.7219 139039944.7 2083903.356 2281196.915 668169.2647 581878.8 4195856.609 1875697.704 25007.35811 3598959.284 1814760.193 693804.9314 590463.2179 7317753.687 40182.65136 3729397.185 507424.6295 983922.9776 1348212.87 1834183.94 614041.5038 802198.026 2548881.691 1133932.288 728721.0288 755832.7395 348222.9812 1013066.844 733538.7885 0 0 0 0 0 23435535.78 19378673.23 0 0 0 52712045.13 1675657.649 1102379.784 0 48826690.31 0 0 668113.3875 0 25033690.04 0 0 85219993.7 0 0 8942604.069 3579065.441 0 0 0 30137540.24 2506839.148 0 0 5095095.33 0 0 0 1076814.177 0 0 1840009.739 0 0 0 0 0 0 610672.1551 912115.7435 801149.3133 722856.3477 772449.812 547145.214 2422259.3 2781137.387 238836.3338 826674.9281 0 0 8277925.645 2266205.006 0 1123889.626 0 132611216.1 0 433082.5453 4884166.254 1999769.968 1085416.764 784311.6003 851569.6782 0 2679266.057 4229216.205 1835537.425 982156.2412 2487549.758 2065928.874 5719816.269 14231254.19 1887680.567 2985318.104 2715323.36 2912678.718 1822614.38 2597227.837 1675553.941 0 1507017.077 546589.7788 1011770.174 1275487.733 1038509.92 529743.1917 0 0 0 0 0 0 0 0 165061.7946 13893141.33 887938.7039 12729173.31 83823173.51 462784.1408 6525628.176 0 4201548.623 0 0 0 6851637.083 62851750.95 0 0 0 544867.1547 2376306.705 0 0 917142.081 0 987207.7669 2291371.947 7824787.15 1568625.644 0 98978.57434 2800570.162 8067415.722 3544442.302 0 0 0 0 0 2999236.838 C06185 Slaframine;(-)-Slaframine M+H Unique NA 199.1441 30.6 3 199.1554_35.8 0 0 0 0 0 0 2963862.331 1931816.617 5187762.395 0 4199505.608 1613386.154 1523034.457 2922043.396 3137266.395 1463367.178 3252404.203 0 4814907.916 1885091.181 584466.6053 0 0 4620774.923 0 0 0 634190.7968 1285079.955 3329249.708 2272912.69 1013689.806 0 0 0 4766485.057 1830371.739 1117512.195 1630938.586 1793787.07 797185.17 2946506.12 3008161.628 317792.572 0 0 0 0 0 0 0 0 0 0 2666479.285 1363986.452 0 0 0 0 1835922.483 2413818.889 2924230.242 952112.8751 1086047.08 3065904.889 3544222.06 2151833.882 3960910.295 917860.4845 1837989.734 2528713.769 0 0 1658445.639 1689489.268 1776703.908 6076576.023 2404650.422 860831.4467 1316889.92 1706853.468 555283.5886 1324448.953 601307.3329 0 850083.8648 1892130.381 1985249.646 2551749.643 4430240.913 8816375.65 0 0 0 0 0 0 0 0 0 0 1229587.567 2510159.649 2465238.93 2003397.544 1047814.674 2513591.212 1826002.939 2783096.202 2023822.697 2968505.208 1273062.157 1406032.087 0 963547.7423 0 1874532.89 2066199.354 869493.0848 0 0 1848126.233 6316512.309 1077640.294 0 2083998.541 2784670.437 3668394.186 0 1335429.246 6442639.694 2791331.954 2242000.403 1768399.717 1392610.768 1808546.908 1181398.253 4645863.038 1652399.015 0 0 0 0 0 0 0 0 0 0 1335024.561 2960118.781 0 0 1018027 1469880.186 0 6677748.141 1677610.017 1545197.574 1208563.46 2633496.025 0 0 0 1490008.826 2984623.39 0 0 1124699.926 2117832.589 2475205.458 1749056.537 0 4896754.03 5161575.889 1232754.084 2159728.039 0 1528929.362 3483607.634 1052068.434 946124.2561 0 1099956.083 0 0 0 0 0 0 - - - - - 199.1554 35.8 4 199.1693_115.3 3061249.111 1812864.411 1429998.168 1485455.001 938228.4076 939722.9624 1739930.739 1000807.197 1088469.64 1065039.311 362463.8381 512849.9734 974505.1597 1095512.559 1613949.04 777761.2496 1236333.729 721635.8304 1174114.769 1004894.286 500911.3304 988897.9047 947682.4429 992965.8114 471908.1398 591698.3102 1204296.826 1296148.967 1063501.308 763625.031 934037.7842 894578.4879 744259.8351 896605.277 737136.7229 974482.2804 779417.1156 773691.7252 764545.2904 1041220.725 1152407.557 1127868.387 597360.3779 966240.1586 636604.0535 712184.1062 369132.136 849427.7736 1211260.938 603102.4925 878546.0333 1095952.347 503829.827 841366.7942 1349229.886 1462295.876 1338136.663 821310.3725 1159855.631 1027887.774 1282748.577 1107895.506 1191541.38 3319345.187 1949139.745 1706098.871 1487921.798 1122982.45 1214571.427 1065334.201 756168.1742 931207.2407 1267108.541 1238630.208 949721.5695 885138.7974 1181912.225 811010.9421 987516.0911 853978.2123 659312.5867 968076.3913 840422.7086 666790.4131 628416.3111 444816.2677 807183.9258 723229.6907 746255.1308 688981.1767 748776.4355 759901.0411 571716.755 776878.7474 722638.3055 781874.7139 557775.1521 1339738.669 2195600.239 1684910.639 1168773.426 1312321.48 464999.0177 923930.8341 1133357.156 1012060.115 1103646.096 1082462.223 634078.6378 1455965.222 1546514.855 1088469.728 1101516.451 906573.8323 1315199.414 918577.9165 1013183.874 1063633.144 881627.9845 1013810.318 1202958.661 1040489.151 796881.236 849927.6665 1412853.16 0 718261.8516 950797.0705 1614300.599 823566.691 1135794.063 782190.9255 608758.6454 566317.3953 1024143.333 824255.3821 796123.0136 858216.461 823465.3739 1067011.704 815424.2434 1651240.267 1088845.198 598013.7401 1418725.576 1526378.393 1483787.616 990242.7297 768388.8857 967429.887 1091045.588 746858.8823 825314.5973 909515.3268 638799.3323 1237083.856 1233820.431 1422297.988 1130129.018 972920.3877 1153376.749 1680211.587 1594380.107 963204.5733 0 785957.0758 639118.999 954268.6687 802337.428 1499286.317 996568.0227 506935.5235 1145102.002 746892.903 1240825.818 1620036.251 872587.4008 873263.3226 1056900.303 987917.1222 1085412.265 649318.8069 1007015.604 1206628.219 595150.7022 792153.3467 800446.0665 672476.0295 478511.5027 909387.5885 1713777.556 C09870;C12298;C16825;C16947 (-)-Menthyl acetate;l-Menthyl acetate;Menthyl acetate;Citronellyl acetate;37-Dimethyl-6-octen-1-yl acetate;Neomenthyl acetate;Decanoyl acetaldehyde M+H;M+H;M+H;M+H Multiple InChIKey=XHXUANMFYXWVNG-ADEWGFFLSA-N;InChIKey=JOZKFWLRHCDGJA-UHFFFAOYNA-N;NA;InChIKey=XLYLQUQHYUOPIW-UHFFFAOYSA-N 199.1693 115.3 3;3;3;3 199.1693_283.5 5705009.784 3187064.504 3716272.187 2491928.154 3041643.404 2274684.607 1805869.196 1630980.086 255644.7761 918646.5103 1821455.682 1436533.563 1760952.078 2286164.83 671039.4461 2207786.049 1216377.253 1590585.45 781812.2773 1478223.073 1801355.907 1574431.323 1069993.744 934069.5734 1786559.47 1621219.637 1236349.354 2208026.077 1436954.633 869589.1683 1893329.965 1942086.761 607210.4355 1448911.082 1540148.203 1788053.004 1372543.172 1036111.266 1169773.046 2108186.257 2412978.668 871499.1767 1116458.275 2019237.315 842815.3435 1031711.096 1146260.28 1484034.555 1313450.625 1569689.903 1857782.928 1860195.463 1184043.342 2099816.373 1023944.524 1313079.42 1123924.191 1105954.343 2027493.597 1796718.463 1166633.968 1949059.989 1236530.336 3872368.395 3816035.773 2711602.228 3364942.229 965728.4867 1433806.333 2287401.998 1531905.36 1431267.83 1891307.592 1847207.451 2816644.195 2637929.319 1853222.141 2781881.772 2420573.374 893342.171 1025498.868 1398644.086 1197394.829 1289933.234 1081641.706 1484566.679 1863050.828 896221.3976 1405263.089 764899.0303 2070514.131 971570.7336 1149645.227 1311381.073 867917.7425 614089.3735 850592.162 0 1021339.816 1478440.068 0 1999538.013 848264.1699 2192183.937 2133725.278 722551.9226 1293789.296 421091.1629 2186629.794 862881.5702 2458862.527 1096129.532 2445514.608 1681614.898 1813594.052 1284715.618 1598605.987 1342481.312 865822.5046 2220972.739 0 1211334.758 1492870.42 2493460.254 1243588.386 1442596.045 1039641.656 934932.7707 1042506.52 3934120.587 1935138.608 636854.5154 1450640.696 1563532.042 1175766.879 1647061.458 1060597.865 2408832.514 1490690.965 1753610.869 2083498.317 2397859.174 568837.6236 2615926.506 1825558.906 2170996.659 1630633.715 1168619.328 1853106.172 424188.737 962214.2144 1962475.757 792352.377 463980.606 1902709.021 1872415.174 2372578.684 1789000.487 927605.2791 1107210.399 1354094.056 2399784.855 1171560.79 780620.3746 0 2050046.002 954607.5288 800583.5893 1392984.509 2901968.158 3097103.491 1864060.499 909927.6491 1165121.867 3148802.429 1636943.349 1267574.769 1376536.511 1169308.499 675240.9914 2309810.279 2159298.505 2165880.59 2574384.883 1498039.837 2853507.547 2447937.503 1685777.4 2016771.018 1738740.374 0 C09870;C12298;C16825;C16947 (-)-Menthyl acetate;l-Menthyl acetate;Menthyl acetate;Citronellyl acetate;37-Dimethyl-6-octen-1-yl acetate;Neomenthyl acetate;Decanoyl acetaldehyde M+H;M+H;M+H;M+H Multiple InChIKey=XHXUANMFYXWVNG-ADEWGFFLSA-N;InChIKey=JOZKFWLRHCDGJA-UHFFFAOYNA-N;NA;InChIKey=XLYLQUQHYUOPIW-UHFFFAOYSA-N 199.1693 283.5 3;3;3;3 199.1694_11.8 755189.2506 1738646.715 1455956.318 1063665.312 1121801.455 1017439.527 991512.2978 979469.4448 669489.4067 776194.0524 0 648499.5894 815529.7011 439698.8382 1141389.033 918733.8751 901024.0988 924221.7725 635789.9236 501552.3348 474199.2065 521674.2307 709283.2674 466622.935 818842.4715 716030.6563 400162.081 685309.5513 599334.0704 856650.8782 627733.3575 665832.3858 559050.0569 0 607867.7764 548205.18 622823.943 497790.0277 510065.93 525487.8008 549898.8294 753126.5078 479551.0599 608581.1202 700105.8169 686883.7186 296195.6661 314714.6086 300288.4222 601032.8486 574487.923 510650.2502 637583.5404 593602.8475 560623.402 676359.7231 896791.2988 500144.3813 545010.2088 539190.8624 443236.2695 578871.0769 609989.479 2311372.656 1175123.093 1027393.021 1134186.885 824000.3702 669970.0842 806312.8643 682567.1384 696551.1171 875844.689 765376.6563 711762.0685 623659.2906 791871.6392 752625.387 637852.1516 722006.7502 675681.7836 582646.1437 402208.9497 644504.8338 472058.3159 534231.6792 347644.774 491542.7496 500539.1992 445860.2902 602128.2153 482663.0581 371870.3974 637298.3942 532616.3002 510045.5377 499057.4509 693087.5022 595586.4169 427496.7016 695264.318 719539.6684 525773.8447 579267.7573 510051.9136 703427.0666 577588.2152 683421.4329 687559.0613 770479.7695 706677.9937 719359.7175 712290.0387 653125.3407 3289894.212 551475.7492 653513.0588 549659.7676 605060.4142 488289.6604 614772.1705 629348.5072 434749.1284 484460.031 511082.2026 479629.0165 497845.7079 714097.9396 616557.3832 600508.1838 605911.0631 596857.8837 537314.3252 509541.2756 567662.6312 333411.2654 327676.1451 640784.2494 601526.6626 585162.6268 738280.362 709174.3079 719861.9639 579670.8598 838589.4899 628825.611 581959.3309 546319.0345 697847.0278 648525.1215 466735.1919 589932.1872 575015.2203 537342.0657 571757.1663 590641.0087 693664.6114 598037.1392 636251.9172 497881.7694 608715.957 583071.2138 553390.622 546600.4692 494473.4527 490551.8407 582347.6124 593792.8318 677569.8678 694044.8871 665302.206 688314.5795 610080.3306 633420.6341 626406.3188 549008.6764 626596.6106 554846.4466 528317.9859 590884.8778 565270.0024 588489.9109 738684.0143 644922.818 688470.6926 644330.3885 622010.2091 530126.6816 535781.8578 556865.7565 3331168.175 C09870;C12298;C16825;C16947 (-)-Menthyl acetate;l-Menthyl acetate;Menthyl acetate;Citronellyl acetate;37-Dimethyl-6-octen-1-yl acetate;Neomenthyl acetate;Decanoyl acetaldehyde M+H;M+H;M+H;M+H Multiple InChIKey=XHXUANMFYXWVNG-ADEWGFFLSA-N;InChIKey=JOZKFWLRHCDGJA-UHFFFAOYNA-N;NA;InChIKey=XLYLQUQHYUOPIW-UHFFFAOYSA-N 199.1694 11.8 3;3;3;3 199.1806_13.1 2775679.987 1176831.244 2555256.893 946463.5446 4324864.157 3016847.43 2949778.573 2047019.916 1450072.449 3623449.381 3374472.32 3157386.573 2311896.547 1547958.873 3679388.132 1530554.588 2454412.701 1074599.256 1082380.596 2119125.517 3000153.358 1187043.404 980143.7134 2566001.712 2783819.152 2814703.335 4585086.612 2421616.763 6391226.314 1236548.912 1148228.062 1020669.33 1098148.02 3203217.574 1930862.65 4393972.291 2137085.573 1006199.702 1616052.263 1344539.55 3680422.453 3964141.74 1333372.736 1415648.624 4680620.252 5535177.859 895842.9589 2104317.097 2541123.61 682929.2835 1924854.942 1746998.757 2027222.559 619907.5628 1113161.705 1188199.449 1344751.953 3316319.906 1011953.966 2130807.988 4421973.99 4570377.452 4134284.007 4049156.181 3440180.717 2187946.498 970567.805 3491968.809 2743305.304 2988392.547 2040502 7918559.053 2229017.729 2121743.122 3883148.693 2997474.669 5306103.563 3235376.457 5246387.682 1178142.955 1295065.756 1117985.802 3065608.607 1171923.244 988014.0573 3463944.056 1479642.705 3119313.088 2980449.042 1710279.844 1638820.344 1084325.592 2973847.841 3087874.026 1155658.749 842418.7708 1567047.456 1056667.061 2500124.764 1014954.654 2769630.248 1000271.053 2384777.151 1473977.422 6294305.666 5033447.685 3580304.093 2049464.326 1793736.614 4410562.038 2220602.298 1672377.267 4500276.802 1741960.449 1728267.28 1749832.649 1616075.625 2530723.19 1508905.274 1533314.624 1435195.634 1366635.423 1453167.384 1529784.052 4254033.638 1792724.625 1700892.738 2184375.293 5401708.72 3636560.993 1692126.506 1569155.625 1687420.839 3725829.148 4594941.689 1563725.133 1487713.3 5329306.775 1747797.689 1648003.304 1747458.868 2158505.718 1345371.048 1115750.045 1120226.306 2603257.218 3357271.674 3488939.405 943790.7719 2470631.992 2306107.433 2338822.688 1278226.324 3658961.813 3156194.339 1542399.49 1974916.306 1954331.417 1631770.732 1471526.838 1496216.056 2940968.191 6801072.658 5349255.331 5318930.463 1638672.152 1359509.537 1432740.744 3326719.788 1787078.457 1836516.37 1808728.487 1526720.193 1605262.859 1628191.643 5642287.385 1741615.867 2702042.572 2878099.796 1501633.904 1682809.496 1462715.453 1981155.104 2625693.433 5288024.228 1717531.052 1617709.459 1146489.063 998512.9189 1173124.685 1111862.587 C19109 Cycluron M+H Multiple NA 199.1806 13.1 3 199.1806_160.8 7529131.333 3411482.917 2926555.327 2083793.737 0 6091142.978 3566960.173 5773124.359 4174938.74 2355064.933 5881494.081 5430510.885 5541472.996 9805189.915 4612945.529 180084.3329 6374377.723 2632403.077 3056646.31 3045817.215 4778559.613 5754588.466 5127419.884 4002704.113 5266144.178 5684697.788 5373178.389 0 7294730.868 3454729.341 3397383.211 3719393.077 0 5364089.809 1827632.9 5138968.238 4324606.841 3753848.237 4031277.545 6309729.525 3538120.411 6926232.06 0 0 3794728.254 5391096.653 2554964.932 2649859.187 3232121.802 6098493.987 5977233.033 4371281.757 6132921.999 4588467.154 0 5441199.504 166115.4348 5443245.581 6329156.834 627843.0085 5738896.813 5114724.376 5983117.835 6986099.115 4056394.212 3813798.177 3766411.221 2517510.388 4189673.35 4712492.758 3918360.622 4911252.201 3955026.823 5548359.521 5156887.469 5556396.546 9051904.787 5495814.873 6444349.22 7287220.655 6389156.353 6233715.773 3744137.228 2825519.005 2765775.634 4118452.228 3234585.113 3711927.418 5035826.97 3036432.08 1548859.706 3101526.223 2241600.583 2604331.493 0 0 0 9068344.782 2053010.672 514154.8024 5435609.963 758871.2766 3362490.959 2829490.182 4913742.7 5519324.546 5767859.228 3061762.635 2251557.129 3887424.517 2894834.503 3652743.917 4782875.582 2622872.524 541473.0729 2113172.7 3824102.431 4301819.016 4324836.87 4435958.78 3310700.244 2071096.749 2192426.854 736497.8154 2607853.829 3347221.384 4621325.595 6074403.015 3217755.64 6241016.915 6091382.764 2354181.743 2344698.671 4668736.973 2851019.054 2182059.371 1369255.297 5249337.377 4572785.806 3842906.391 4565497.29 2939211.443 6474574.896 4434107.418 3338303.061 3633508.511 4217251.24 0 4779567.347 1707430.009 4565658.645 2508865.955 1935148.725 4180531.068 1913247.357 3390358.338 3982738.877 2004189.835 3663359.187 4002856.416 2822046.031 3699300.53 5685269.662 7771692.723 5757221.645 3050229.839 2955626.619 1740140.878 5758616.575 892921.5066 4815725.203 625354.8853 2202526.759 2254069.529 6181310.386 5592260.303 2879035.441 5944061.946 7896459.324 3159102.994 2031956.046 3040764.587 2701047.396 2333201.299 4984847.203 5141649.963 3174917.489 627913.0615 5120175.762 3090033.786 3605724.027 C19109 Cycluron M+H Multiple NA 199.1806 160.8 3 199.1806_288.1 6761242.592 4520068.556 8792700.961 5151590.251 6407406.276 7252918.888 6125237.245 7079042.971 9590759.443 7205506.702 6798406.543 8199045.672 4851130.872 7433962.967 10386978.69 10388620.67 8946683.841 8648047.497 5137557.633 6102215.289 7658412.907 1819080.588 5215230.819 7957510.651 5109877.074 4537873.877 10293615.78 14048495.08 7771396.746 7186997.069 3263639.278 8466625.909 6152391.627 8226008.379 8650894.745 7463672.836 5585767.273 5153948.223 6726175.648 4864010.122 5799383.336 5632579.876 7257498.112 8163056.858 5371690.075 10238638.81 2279726.528 4375707.118 5924254.467 7261365.345 7012205.495 3588877.739 1519248.183 7869955.465 11489079.91 10094180.43 7086357.45 13168905.44 7182430.016 4154783.228 8153468.838 6448122.868 7285066.016 6309031.99 2998898.737 8464205.298 4440966.417 1975174.131 2582573.052 4843901.678 6017248.345 10612994.22 7603178.256 7008183.833 7059421.053 9949260.69 7206160.376 12668370.91 11434055.99 13279842.68 7204372.12 7179202.486 2874263.988 5943237.185 3369218.096 4352877.799 6263534.746 9150205.866 8005563.816 6498089.841 7140916.185 2653191.663 5572992.322 9208357.869 10927241.25 7136163.411 5448024.255 11038853.59 4454359.937 5102189.744 7169557.161 9488669.108 6444402.543 7308084.514 7684316.385 6390359.005 5644691.468 6874869.086 6988702.161 12952800.18 5093631.587 6092933.653 9339028.282 11166018.49 8072766.6 11578136.55 6930810.485 7985380.021 0 7435968.646 4149143.398 9195376.817 3854074.74 4332620.17 6733051.085 6489424.41 14854655.54 4875447.252 5459145.17 5611966.195 10462871.42 9790326.363 0 4081638.116 3943708.875 3434283.991 7843834.961 10650525.99 8351246.667 4819301.428 10805861.52 11533929.39 3902911.049 9010146.143 11465470.12 6483099.601 7910832.083 5067181.456 8260782.941 6995648.155 1217154.094 9205222.333 10418742.04 5834038.628 6824411.593 3287546.419 8360021.407 7829313.612 11295439.94 2577509.988 6953289.298 11726998.7 6417236.221 5794035.241 6250646.828 7001988.531 5794085.807 7293112.988 4115925.462 8499004.015 16140761.02 13925073.63 4349131.065 2697040.148 10397273.74 3460127.132 3243780.769 8779872.248 4636930.618 6160375.529 5732166.954 6817990.463 8081392.419 4446646.513 6607729.005 9077129.534 4492951.785 4412299.729 5872591.826 5139108.986 7628927.623 C19109 Cycluron M+H Multiple NA 199.1806 288.1 3 199.5383_276.5 0 0 0 0 186436.9058 175760.5723 0 0 238798.1234 127374.0421 167802.7514 737292.9469 270447.4305 205765.1812 0 274014.0147 611204.2157 0 248377.6075 0 348034.6485 241889.9948 0 148918.4754 133687.1648 130405.8306 0 120205.9374 317482.9586 201823.8946 56605.75673 226647.7425 524358.2758 170701.3209 118813.0884 426172.4028 255842.0957 152849.5883 0 211531.2229 25297.17547 265494.9079 271945.0887 472887.1686 598168.1395 179257.2836 0 0 0 0 0 0 0 0 0 0 0 0 0 198501.0717 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237593.524 0 0 664595.1336 135925.7644 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 554321.0681 0 336254.7033 0 0 0 0 177968.9795 153273.6395 0 294028.4153 0 0 0 0 0 0 215225.0489 0 0 0 0 151267.0692 0 0 0 203946.5363 0 249427.5893 0 297397.552 0 124678.5653 0 0 0 0 0 245960.2475 0 0 0 0 0 0 0 0 0 0 0 0 0 0 536481.1873 0 0 0 231786.4118 119452.5142 143994.6215 0 0 0 91251.75446 0 0 0 66381.14009 0 0 0 92026.32427 108905.6716 278669.8818 264309.1484 0 0 156906.2819 118895.3864 256014.977 639879.7659 282465.0214 0 0 0 0 0 0 0 C18703 Bensulide M+2H Unique NA 199.5383 276.5 4 199.9172_72.1 0 1655067.872 1351363.456 595400.9142 2245356.79 2473442.2 1763305.648 2787417.318 2422980.301 2103755.076 2343185.657 1881089.662 1302825.223 2566849.951 1209260.805 2874385.985 1806763.911 1641457.509 2392289.19 1349860.645 927438.6956 2259793.649 225222.3331 2288333.326 1676699.461 996377.6293 1814418.166 1108554.17 1545050.623 1253908.544 1786064.344 2466804.039 1486280.108 1235185.532 1073030.94 891570.5723 855366.6617 1722514.972 1095885.683 1233421.027 2865250.125 1337924.479 2358700.479 1713354.664 540834.7258 712342.2175 404114.0275 0 714006.56 0 1082480.165 300940.9709 739467.7238 966989.763 2663712.379 794539.7793 2679215.944 2200634.739 1994494.11 1107851.179 0 3061871.076 3463064.975 2032457.748 2503482.055 1875143.371 2744912.283 990980.1316 1370332.585 1420956.251 840056.7385 1364995.591 0 0 1128238.317 2316154.106 1093772.601 0 846662.2742 686106.7245 1049316.246 1176795.843 828982.6103 1635432.604 948646.7742 1138531.474 1015505.988 1152888.614 942130.8143 1663977.386 1955111.922 1065616.159 1474100.91 1768071.116 0 0 547969.2312 428320.9923 379591.5374 0 582998.0943 539129.7879 3053492.255 2229323.067 1389621.541 1970808.107 1629276.63 1943708.689 2608469.565 1105020.17 1199971.782 77360.4354 1613591.273 722325.5847 1213113.083 1924052.946 1312349.883 2138538.459 1769795.365 1200577.449 0 260713.3124 2878004.496 973307.9661 809280.8577 1991610.642 1242192.351 2159685.074 2199992.471 1499698.151 1876197.583 1470114.09 592762.7067 1394105.27 2353671.526 287218.8173 0 708245.2231 2380938.068 2024123.018 544582.7116 732503.0934 0 164250.7392 0 0 0 542035.0988 0 0 1972699.404 1974685.317 897286.6303 1629111.2 2211210.123 1765651.349 1149306.842 1488593.2 1804909.574 1326863.544 2594041.024 1953408.075 1188548.612 0 0 0 1356251.997 0 1176064.637 757160.2965 1415923.478 1167288.983 0 1291839.261 1173548.004 1689464.506 520648.7004 1586804.464 1169940.035 1003230.417 2883598.211 3502967.36 1331194.591 2021777.341 2177741.846 420218.8409 602361.985 0 563500.7576 820613.7963 1549359.494 - - - - - 199.9172 72.1 4 199.9699_52.1 1190106.431 3204268.48 913115.8706 2663272.815 940764.9656 883478.5805 1773175.388 1546848.631 2637567.661 1158999.889 1100435.013 1167462.762 1241019.226 1286559.282 1942940.603 1077548.176 1424308.407 2913848.751 2014926.262 1570048.278 1160333.35 957018.0412 1472336.967 1313854.34 1402262.174 883260.3355 1579958.974 1224360.638 1374293.281 957761.0523 1309083.93 1262331.065 1296335.351 1108508.911 1154226.917 1418781.476 1184329.579 1118033.893 1478132.22 1274952.937 1342244.35 908664.7918 2368772.116 969776.4028 1014567.392 1217769.502 716299.2302 1172647.069 861259.2891 821564.9123 3210037.682 2666850.685 1668598.254 1374471.883 1448835.174 1632095.729 1423537.245 1576481.573 1673873.359 1477503.072 1809120.515 1509729.833 828307.5486 1475257.25 1724032.061 1825371.744 1634050.788 2351065.755 1514324.018 1205676.154 1596878.137 1373835.938 1445840.745 1488828.65 1286526.174 817687.6265 1255001.021 1393391.922 1312854.927 1154220.376 1301288.733 2288375.248 1054730.511 1130598.212 2342035.695 862592.361 1937361.482 1280256.224 1351828.373 1048293.254 1475520.129 1212975.579 773495.2944 777402.2636 543495.9286 823410.2322 874374.8841 2061503.544 1915876.724 895481.3206 1618293.228 1696774.168 1244076.103 1616175.689 1335133.576 1364165.002 1602833.996 3014993.086 985560.5126 2111654.491 1167726.358 1602981.317 2380300.499 1386375.363 2457148.902 1157989.901 1505106.504 1537285.477 1406322.519 1522615.408 1532494.22 1573145.003 1312451.869 1360685.154 961555.396 984225.5156 1542884.933 817842.9267 139070.8158 712438.1676 2190775.203 1312724.579 2490024.755 1436035.1 697927.8343 1404482.243 1234892.516 1381625.074 1533061.573 957674.1384 980336.3954 985833.6366 1319754.626 1320386.121 554303.9234 1095417.833 1388324.968 981948.945 1541033.18 1498836.24 1343093.193 1870528.935 1751980.056 1763812.093 1327573.493 2389652.861 1262836.508 1082342.786 1635541.339 1430748.84 1064450.534 669829.7216 3070161.642 874930.3136 691650.3585 1370233.755 1474217.945 1594605.533 1386779.38 1080024.602 1049557.658 1527122.499 1749276.165 3532593.279 1640388.881 165149.9269 1385130.57 1703055.497 1409043.64 1351304.15 1499077.357 1412070.99 1672060.225 1380560.39 758272.1494 1490983.411 1235762.922 979665.0372 2061489.549 676796.0934 892209.5317 - - - - - 199.9699 52.1 4 199.9706_152.4 0 2097994.425 3339674.839 3672750.585 1378997.326 636778.8713 448549.3663 1183456.076 724455.7935 1184944.187 1223281.427 1266490.294 1048260.04 1061528.976 866677.5859 478397.3529 687267.3636 908751.771 1111568.01 888219.5457 917572.7094 582748.1401 804820.6395 828073.2318 834537.1664 936968.4867 710036.5019 1203501.535 795538.7642 703557.3353 834243.1204 938258.5804 908146.6809 848715.614 702242.7377 845881.9996 963022.2424 1033534.34 896652.3964 637949.5364 859996.4282 829896.4495 875720.8248 766295.7573 931566.6057 844348.4128 3231722.872 2802881.068 3206669.799 3235563.768 3160482.905 2844952.235 1034466.219 1292252.671 1179549.686 1018407.532 1018258.687 530076.2101 1170898.152 1555288.028 868320.4774 521922.8294 821705.0307 856104.4389 1329523.98 1643235.437 899492.1613 1333547.798 1400356.004 1286620.128 1001694.329 1150077.438 1095634.866 1059952.737 1360130.856 654811.5579 522312.7323 879642.6961 1044701.921 609330.2375 604170.2887 694158.6735 745217.9106 558065.0234 825998.7236 921620.4033 642917.0139 804633.9996 912057.7592 895596.6405 542354.6431 673143.509 731071.6523 340977.3165 2918206.368 2484808.255 2622786.268 2700028.41 3083667.539 3407487.452 760869.236 1094109.907 966893.7335 965464.9321 870745.0639 536197.4757 1211394.934 1197637.781 828342.8469 652543.6172 496334.8211 767188.6232 806548.5073 663704.0749 858868.063 678807.1866 638311.3078 665611.8414 1036135.135 598173.4625 566304.1924 779283.2057 859536.5192 601867.5878 2876734.15 608572.6229 780034.0287 749488.34 751971.2455 2544489.022 792609.4808 1158030.32 1277160.744 1105674.104 1327971.988 843970.6301 694198.82 712730.8646 839317.6224 1012729.168 909687.4009 681795.7192 2672029.901 2364147.718 2420177.587 2512601.029 3112164.263 3010699.161 716242.2025 841947.7589 1049266.713 889157.143 782578.5297 660662.7623 1016651.696 1105641.888 915977.4478 999861.6393 712823.8069 951863.2791 806097.6023 847570.4808 741037.3059 838824.1496 822280.8122 940912.9972 1024111.857 943261.5247 723344.8648 848057.911 688904.0501 844204.6585 743803.4162 890620.9359 736822.7993 1501274.898 853104.579 649526.9715 2759444.642 976151.425 729171.8718 1023306.358 876071.6313 650205.5435 645332.7431 712960.8732 790298.1781 2909448.483 2516162.123 2988033.655 838340.4746 - - - - - 199.9706 152.4 4 199.9906_80.7 589455.1717 1254410.561 0 948318.1346 1445867.009 1131036.141 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1161542.816 1302277.059 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1441983.745 0 0 1741061.879 1071551.944 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1212706.441 0 0 0 1174097.369 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1405106.334 1310407.068 0 0 1013574.765 1163211.295 0 435340.4961 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1265072.864 0 0 0 1149789.449 0 - - - - - 199.9906 80.7 4 200.0072_237 2169377.697 3225550.049 452330.0969 2988907.301 1170488.962 1014308.269 1951739.825 1156215.065 2008667.491 1531557.942 2531440.673 2058604.309 1880803.698 1992688.029 2235317.744 1795439.853 1750871.059 1550208.866 1380064.136 2154318.709 2643979.599 2468989.498 1157901.971 2354464.468 0 552948.7303 2263723.381 804163.7965 0 0 0 0 0 2730368.981 0 1695610.863 0 2124901.75 0 1611233.352 1938713.254 0 195821.0843 0 1014296.053 587930.9576 0 2393415.573 2931254.74 1017862.138 2406766.585 3057429.46 835952.5158 2074609.25 2560400.234 2286836.647 722211.9748 793965.8167 2172796.384 2646444.305 3778669.909 994854.5191 981063.4305 4214520.545 943792.6675 0 667334.2465 0 0 0 0 1063185.814 489261.3354 0 1138735.293 867355.9273 0 0 518178.5709 965595.2967 1429130.943 0 0 871205.4373 1455719.007 0 886891.2938 1417748.942 730587.5275 733796.6678 613991.1432 778913.0377 871834.3478 576338.0634 580894.9117 1146319.722 517941.7993 0 2631417.125 2778543.54 1191338.128 509486.2743 1210228.101 0 1139624.348 1039470.393 0 0 1625102.99 1216454.229 215525.878 0 938642.8683 1348681.732 1742548.461 1446262.911 1552112.178 1084090.442 1369202.039 641979.8786 1751670.754 995666.2041 1152939.125 947722.6583 1096497.887 902651.7153 731657.4729 992089.0791 1455436.945 3467751.991 1110021.48 905725.7421 566742.9109 1321035.356 1271430.524 0 1054947.707 535553.1346 1595079.256 1058576.112 1334615.773 673356.2955 2625970.36 890978.8215 0 855912.5839 1832713.142 3443728.687 802643.7101 2222088.884 1231097.467 824194.5297 2043810.398 682631.9209 1052697.75 1290362.609 1289855.305 1315328.722 921630.6316 1106726.959 836477.0887 858722.6549 701706.8317 1581516.424 3462142.112 963791.954 1029605.432 1066022.584 904988.4216 1002668.54 1500020.014 958377.5938 4930837.509 909573.7486 965705.5377 1090030.04 1034889.858 894581.5227 889443.1961 1177070.744 910447.2331 1018483.271 1234798.43 1339347.368 958506.9068 1130837.617 962067.3662 342859.2164 1912075.266 1012282.464 1999482.772 C08001 Melarsoprol M+2H Unique NA 200.0072 237 4 200.0361_53.7 3874576.28 4356258.472 3606938.26 3984336.263 7862739.299 7938109.865 5291084.197 3495460.558 4092181.087 3448041.243 1944094.099 5294232.927 3959464.398 5011115.269 2852777.195 1905925.046 7000837.299 2562085.135 2154457.861 3560825.138 5328040.61 6082219.579 6132884.705 4451852.953 8872537.302 8484796.93 4761076.803 5491704.471 4879733.014 5772153.26 5055815.788 4638926.653 4956082.72 4213886.677 6058267.595 3539489.069 5062861.913 4069174.454 4427268.55 4845915.749 5044675.835 6044492.815 5786898.354 6388309.324 8782918.65 8915419.49 2516807.169 3829330.59 4448687.328 2630206.364 7667621.41 7348097.37 6987013.864 7066401.695 4157387.593 3202634.874 4151505.571 2032580.482 3497610.152 4226095.069 3859915.015 4432353.159 6027330.361 5203524.578 2540413.514 3207584.924 3899842.124 5561279.152 2479645.464 3376942.607 4923391.824 2859590.372 6296918.824 6692655.486 4093632.174 4929163.47 3877729.655 3986688.544 5006828.637 3661056.112 3225210.119 4611628.601 5681569.011 3906266.392 4644754.961 3462805.278 3276845.483 4421240.131 6947934.039 5998542.369 6043871.065 6068760.186 10907751.41 10056457.26 8209532.441 8697305.189 2663723.654 1476604.883 3543579.081 2988709.066 5903513.072 6013705.083 2192841.305 3751111.46 3280668.59 3773968.303 3654685.232 4602155.947 3765470.166 7864040.031 1323727.874 3901514.838 4096251.746 4487246.771 5653262.825 4856944.443 4396007.053 2946860.817 4595771.526 2774476.873 6180409.456 5857897.582 6058401.855 5597938.388 4402081.49 5670788.36 4639532.937 5693218.715 5546798.526 4268376.885 5742557.341 6560339.511 5708193.228 6413605.177 8198643.359 3877876.17 5954942.113 7684243.101 7259875.496 9842138.711 9426540.53 9321850.006 3606822.879 4222023.675 2116410.498 1142773.656 1049027.298 3234615.097 4801545.907 5241543.375 5554443.659 4393392.056 4619277.837 4092284.771 5539650.245 6317990.611 4777038.428 5814293.304 4540302.487 3520957.676 7116929.513 5869271.981 4641162.315 4838337.584 4268095.821 5550773.139 5541018.462 5135092.341 4698044.873 5907596.426 6525392.501 6581823.422 5440881.955 4149071.4 7051865.308 10407910.33 6143989.964 5066401.029 12323193.77 6363512.202 6612898.554 5754073.178 4961339.219 5595513.992 5107031.278 6803892.338 7158606.231 1514902.914 1397324.084 1324615.996 2799967.611 C03804;C11468;C20360 S-Methyl-1-thio-D-glycerate;34-Dihydro-7-methoxy-2-methylene-3-oxo-2H-14-benzoxazine-5-carboxylic acid;Benzoxazolinate;Sodium methallylsulfonate;Sodium methallyl sulfonate M+ACN+Na;M+H-2H2O;M+ACN+H Multiple NA;NA;NA 200.0361 53.7 4;4;4 200.0407_94.9 24113842.71 7458887.339 8100389.926 11493221.88 5076753.453 5860681.035 6740411.763 6918795.992 9740791.59 12981033.48 12537646.1 56973779.56 28390086.59 8446297.095 12973418.47 14202003.77 16958564.06 11550344.55 8156517.144 8927863.57 8985121.593 8873042.866 13231714.39 17478369.47 6656872.452 6937679.383 18730493.94 9547428.202 23901809.57 10457093.93 23969499.17 8181571.596 15933069.85 28297228.41 8787232.552 24031865.3 17496770.27 16563862.5 8919929.15 12020740.42 13438169.01 17860547.28 14350907.4 9903680.667 6850974.864 6769325.911 16312962.39 16389541.52 26944280.72 40533740.49 16122791.66 14009030.63 8426067.424 9422831.989 16385159.35 9267935.05 13161613.62 7635433.704 8736453.856 27517675.81 11413064.66 8889709.035 5438202.192 10447232.64 9362743.339 8875911.619 7430663.51 14292232.77 20214109.96 21701569.78 11325666.73 12440245.66 7807118.738 7637690.669 11390823.44 14463637.1 12101118.12 10664992.11 8663444.286 11439413.3 14388323.24 9012349.985 10687867.54 20381251.54 9949608.342 54045114.66 13292594.83 11777049.95 7888445.911 14313517.41 8287322.344 15110981.07 9449342.425 9369890.798 17224331.97 20120034.58 35956490.43 26634491.58 19666221.25 19423400.61 5726753.848 5627770.303 11482217.49 8044054.059 37147706.56 7961534.611 10902919.18 8360465.441 9307185.998 14246108.44 16092095.18 4724987.963 13497715.85 12384966.37 14403764.9 8814472.07 11772328.5 9453872.169 13794792.55 10300000.17 5519831.762 5633446.94 15648857.79 12173513.31 14668340.3 24007243.5 8552729.307 10011920.29 40556106.64 39639331.37 12147771.28 19726701.23 17288976.39 7802408.058 35000682.74 8080746.663 16987443.4 10069805.43 8993643.107 6597483.897 8141995.304 8049429.865 19202219.71 21043325.96 30521271.79 26409925.23 22018942.74 21742387.95 6431623.073 6223663.158 6539319.674 5838537.89 8048809.955 5830027.767 10145814.62 12145526.44 11574245.73 28279373.47 16399225.39 20019093.34 9021789.221 16478084 7732060.563 6973128.993 9430992.627 16585696.08 11723934.95 6184795.562 6126630.971 10614707.34 9207047.659 12849754.66 7623204.15 16662944.52 20323821.1 18077170.71 12566138.58 10930168.29 16301318.72 11961479.95 18578973.11 13238237.52 11597065.04 7598316.92 17986195.46 9623435.115 9524775.18 23060268.89 23953409.26 28064297.98 55696039.58 C07316 Sulfasalazine;Salicylazosulfapyridine;Salazosulfapyridine M+2H Unique InChIKey=NCEXYHBECQHGNR-QZQOTICOSA-N 200.0407 94.9 4 200.044_97.2 448345.99 1063850.992 1072906.878 1076117.034 896574.1464 848414.6463 819592.2394 1151975.791 1448200.272 910878.9353 935521.4853 12212626.62 2058856.957 1152085.316 1176880.183 1509182.487 1666039.569 816992.6711 760529.822 1018718.415 1521680.962 779955.1383 1297514.855 1192679.677 1042482.88 928257.5865 929212.0183 2878669.552 1671787.085 1443830.208 963545.3591 814247.3838 1941511.05 2459933.771 971062.9939 2480351.41 3768163.395 1686649.49 1215952.317 990491.8919 692084.4523 1890333.676 1507158.066 1440693.571 903579.4079 898998.3993 0 0 0 0 0 0 2075012.476 0 1246135.76 277503.1659 0 0 701878.6994 5562911.356 1834132.956 2116275.854 699667.5433 6910236.516 0 0 1586376.92 397300.6951 4493169.119 2970106.047 1994460.052 1576839.316 0 0 6568550.288 1368801.647 887048.8295 2372246.534 2135142.623 2095029.156 265966.733 212098.677 6179235.15 4614350.273 0 6395678.012 811106.5446 0 2528502.862 0 2804870.154 228390.301 240059.7299 250898.5169 0 0 0 0 0 0 721256.8255 1082877.715 6127397.801 3461303.231 4679893.521 0 0 0 0 3001200.457 904531.1899 0 3042099.301 1270571.817 1006713.94 43806.72652 0 0 1465479.841 2645355.749 935524.6746 0 3543383.951 2423307.537 0 1078208.067 1697502.664 2085800.428 10630848.83 1650444.116 771098.2691 2125078.614 3072962.561 0 6598780.444 1258466.563 598283.6601 2886688.135 0 0 136316.7155 236095.2013 0 0 0 0 0 0 0 0 3167274.06 1075185.594 0 722689.3366 2863958.403 752964.1155 2112180.349 2169875.24 1963488.853 3498648.172 0 0 1651957.137 1588593.767 0 2228275.202 0 0 0 0 1427090.15 3256914.995 2084406.85 1751929.682 4255389.634 4809930.19 1069688.702 1280191.119 0 4582595.287 8233186.308 2796650.93 0 5713001.452 0 3036451.718 0 0 0 0 0 - - - - - 200.044 97.2 4 200.0685_63.9 12025812.92 47461163.82 33007668.35 34484577.42 1818028.692 1936304.873 10786263.56 461861.7185 2241093.544 1578131.376 1285545.509 0 3958978.61 3781524.608 2274462.288 0 0 0 2296898.601 2025256.018 2090078.012 5736703.337 0 6651006.776 1621345.929 2678040.795 3222671.159 2335055.166 3116951.877 11094099.2 0 3685868.493 4256459.571 2252363.847 1883463.359 7929734.267 6064714.648 5926895.507 2491392.891 2763604.774 7249865.901 6845606.351 1314860.943 2801279.942 1635042.258 845106.6342 31940195.01 33927133.07 45834504.29 56640620.68 29259661.61 28389560.83 784702.1546 1610286.956 8060077.033 6953766.335 3305332.021 4901313.837 12875308.76 2685870.201 8575488.554 0 1838235.868 2229963.033 0 0 6458987.346 1690364.557 8546698.765 2510128.476 7795207.494 1889331.654 840000.2911 1291412.881 681793.705 3078088.064 10021195.99 1779740.298 10355498.55 4888454.671 10454021 8483488.56 2867182.143 1801466.672 5362646.558 6042397.59 12247459.8 6542084.209 0 2672237.774 8803530.258 8394078.344 1819854.492 1341483.13 19479729.74 15918871.72 55404088.68 63667944.71 21144331.57 18948253.6 2524529.894 1704716.934 3714992.85 5982992.644 6129631.025 2866844.549 10995963.82 9664243.806 6544209.315 5634193.737 3485706.627 0 4622410.57 5838973.781 3549623.203 2716029.028 3937836.028 3917875.394 6058623.526 1587780.975 5005769.144 1926665.691 2340089.456 8909284.989 2073788 4116032.065 8523632.863 3513267.295 2964071.7 8895324.326 2587562.085 11194658.66 6792810.406 4170354.251 5270828.729 3412674.659 5091294.845 5796263.937 2277554.929 3476474.303 1811316.763 2586101.495 15185362.25 13229654.71 60301148.33 54617843.41 23465261.37 22519969.03 5779913.52 1408406.286 2838904.521 1754708.843 1949058.421 4432661.384 1878516.184 1417544.284 7153832.063 8977905.77 1335022.271 4594111.936 1527588.918 2196696.111 0 0 0 2990515.67 1949766.565 1651011.866 3335576.468 3253454.461 4858921.581 0 7334324.274 6092989.027 1890170.565 5795239.6 3802284.515 11967066.74 2255113.788 6680004.616 2546691.073 7237364.607 6806937.388 4648217.808 2633823.827 1804733.15 2243955.551 18770381.37 16954688.71 58921234.73 11628449.74 C03584;C08289;C15178;C16402;C16414 3-(Uracil-1-yl)-L-alanine;Willardiine;Isowillardiine;5-Nitro-2-furancarboxaldehyde (2-hydroxyethyl)hydrazone;24-Dihydroxylamino-6-nitrotoluene;2-Amino-5-hydroxyl-4-hydroxylamino-6-nitrotoluene;4-Amino-6-hydroxylamino-3-methyl-2-nitrophenol M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=AZSWUZQIIMMKOZ-UHFFFAOYNA-N;NA;NA;NA 200.0685 63.9 3;3;3;3;3 200.076_126.6 351845.7443 0 0 0 0 0 652216.1118 0 1987522.481 1202648.648 1297449.849 0 1793725.507 1021346.431 0 1462785.303 0 0 794621.4011 888626.1066 1039066.891 769940.9331 0 1045093.452 1273078.915 0 686657.4126 0 1089996.823 969859.4862 664812.4316 326607.0505 984512.0067 881994.0534 881105.2066 1199265.116 964164.758 568961.1934 600276.6232 777206.1109 764453.4491 996914.6562 941562.0636 1039684.745 677870.627 796072.1097 0 0 0 0 0 0 0 0 1806898.131 0 1076591.685 1296517 929963.5725 1346542.547 812356.4452 1216414.849 1427161.326 1536493.717 661039.6267 0 989652.2133 952462.2867 1120469.083 756431.7184 576264.4557 611619.8164 0 0 347202.3549 1022959.415 666818.6598 397571.6541 985333.6243 938883.0942 634251.0251 535722.4496 662369.9123 911356.2609 992212.6627 1160011.54 870575.2973 464480.4151 307819.7598 1099894.378 418001.8509 698361.0467 2300682.397 0 0 0 0 0 0 0 0 0 865675.1138 586468.0164 1215216.333 801450.6763 1012484.026 552134.4332 887991.129 769102.3383 664010.4428 0 840555.0844 1031569.286 0 1124325.128 759736.7975 1063093.953 1267988.594 1366475.034 0 0 629326.603 887431.8166 882550.1883 938062.5313 1016236.832 550289.4083 1485153.592 892140.4739 624267.1007 1015899.518 1982658.04 1697412.251 810530.6776 511174.2141 450514.7066 429460.8704 1258152.776 531999.7755 618386.0839 569283.0844 0 0 0 0 0 0 0 0 818940.6165 262870.2441 234484.1985 323007.4033 1385362.636 993771.232 809808.7259 992402.1721 614254.5209 877806.7305 1058681.536 1370318.081 1425050.584 1123465.035 832463.1901 1470872.713 209007.2872 0 0 1523497.664 1016499.955 1075704.007 231559.4889 1669653.224 2172214.311 1807958.794 1345670.283 259011.1692 1722322.698 1199495.214 1190950.153 1447178.003 556418.1123 890745.3062 1215245.224 372774.6654 404920.0405 0 0 0 120591.5368 C00019;C10556;C16355;C16359 S-Adenosyl-L-methionine;S-Adenosylmethionine;AdoMet;SAM;Deoxypodophyllotoxin;(-)-Deoxypodophyllotoxin;(5R5aR8aR)-5-(345-Trimethoxyphenyl)-588a9-tetrahydrofuro34:67naphtho23-d13dioxol-6(5a)-one;7-Methyluric acid;1-Methyluric acid M+2H;M+2H;M+NH4;M+NH4 Multiple InChIKey=MEFKEPWMEQBLKI-AIRLBKTGSA-O;NA;InChIKey=YHNNPKUFPWLTOP-UHFFFAOYSA-N;InChIKey=QFDRTQONISXGJA-UHFFFAOYSA-N 200.076 126.6 4;4;4;4 200.0897_82.1 1424576.827 510237.707 432412.7333 552280.9233 1145449.925 454900.9652 225848.9907 209804.4588 0 0 562257.829 150842.6394 0 854339.7466 0 1444399.055 149186.3687 244003.3573 224522.858 471945.9997 565780.3021 472240.2904 877545.1378 237448.4665 569103.5761 412781.3321 0 841263.8803 397205.1754 0 397980.5058 532553.7864 307804.7671 0 528551.5616 0 0 722626.9459 85038.72193 294409.4955 627887.2327 751419.1381 771204.6609 1364397.275 245813.535 314544.0458 511994.0065 0 425900.5586 306243.5896 440215.5867 243648.8202 445458.3187 348691.2889 760343.7824 591372.9221 519721.5979 481530.0402 377363.1902 1951328.192 545017.6817 174837.2765 165526.2316 0 415828.0601 510289.5819 589933.8176 0 382666.3097 933456.8716 200990.9412 283442.9991 424709.3343 348637.5675 347304.3372 498538.1373 530504.2938 621294.1386 739116.7958 1813616.876 740621.7775 478621.6376 827821.7037 0 345284.1012 0 243689.2093 157883.2929 582739.2757 351945.9392 517087.8799 370409.6101 279480.1682 375717.4351 253712.3561 602816.7434 269175.0824 364167.7234 376189.5777 231759.5749 371961.531 210293.1589 429595.7238 412922.8378 146680.6572 476068.4626 273383.468 105156.2723 422726.0499 1502522.698 424001.6188 589538.786 614246.8848 721221.216 709533.9618 401999.1813 355684.874 409915.0443 308974.0371 418791.1165 236444.5777 389279.8676 336266.6437 138507.7564 151065.031 435094.5294 668974.2954 388908.5908 245550.6311 654850.1423 690489.7139 573207.4145 292083.195 394156.9724 73820.20526 613056.0932 389627.6954 362379.5819 396430.0285 1668524.938 460032.0082 456832.4134 508677.6936 259731.9037 370200.4462 345588.5562 296360.4674 333574.89 342171.9602 282882.031 348036.5853 200450.4508 195046.5465 263708.3439 163113.5021 415168.7457 628140.3493 530326.7413 598405.2919 334505.4792 611865.7097 669554.4821 112755.2339 0 0 358386.1683 640495.5365 316132.6478 261462.9543 477249.0567 1660682.22 718756.7905 456139.0676 83906.13513 211633.8773 444218.2663 917783.9699 378991.0833 309157.2479 120744.247 65617.43652 146355.1335 328393.3069 400406.8335 827769.3486 551768.2719 233199.8745 281988.0333 285485.8513 437588.5455 1870530.237 C05650 Tetrahydropteridine;5678-Tetrahydropteridine M+ACN+Na Unique InChIKey=IDAICLIJTRXNER-UHFFFAOYSA-N 200.0897 82.1 4 200.0973_87.5 639769.0184 747223.0205 560349.9266 522245.1718 226370.093 251492.6699 0 197668.1242 10599804.42 0 164776.0359 833324.7895 407596.4231 1589044.642 131242.0312 142005.0308 296932.5208 158845.3905 177165.9451 568605.0923 560225.4897 0 1619552.379 1125617.93 202452.4222 308256.9188 3962111.812 244346.9343 378809.1625 9318756.37 3076092.799 337354.7944 279072.1602 1651718.85 611983.3001 2040123.773 666253.3999 2865313.809 201279.0232 1737555.196 761474.7099 676826.4025 272041.314 279338.8562 197130.9131 233465.8628 395521.5845 0 600410.3465 372792.5093 478525.5383 192826.265 101125.1056 138369.6198 0 4209028.154 200219.1761 845151.8026 1035449.763 392986.9509 1197795.794 900639.7486 313621.3769 841179.7389 825289.7439 0 0 1570409.302 410022.014 322268.9903 685818.1016 0 114685.8094 123552.6911 5598750.784 996316.017 0 145756.2226 0 1152934.097 1413783.391 515578.4102 3748133.028 2531403.779 320110.6761 420727.0084 2984703.692 246812.8318 2958454.137 9933996.833 157008.0828 3726773.941 146454.4879 123128.9463 217817.637 187356.7376 245969.2577 367637.8078 400092.9138 401640.1138 233479.0283 205037.7183 979417.5644 908889.8001 905257.1201 2794249.187 667646.2515 0 0 12278254.16 0 372810.5828 3816521.506 1679002.057 397994.3604 302840.1401 0 767541.5426 481777.9112 397159.6568 214963.5007 244998.62 540963.7106 1597617.178 560933.788 1143226.368 454216.7773 1031488.063 2263899.072 556559.0544 494788.9991 533519.8711 589935.2617 0 945644.6101 339928.32 5288761.729 441192.0476 5038383.903 289568.4383 294312.3512 0 0 434599.6797 330576.9114 109169.8832 81813.46437 160606.072 0 0 9800802.349 0 606022.3411 0 408680.1507 35788.04172 0 1351335.287 489642.6992 4629781.84 0 0 0 2209626.364 0 639885.4523 0 0 45143.58568 0 3377252.438 949640.2474 461154.5305 402635.5143 310775.7865 0 438194.3373 191467.2983 884357.1649 2241857.063 983855.6827 0 2154334.783 2702972.275 1180472.705 0 163798.9005 0 430604.0658 0 0 - - - - - 200.0973 87.5 4 200.1021_31.1 1664760.213 1574023.175 898416.866 833980.0473 3109855.65 3529419.716 1148070.815 1462424.661 4712698.162 1692688.018 1821664.114 963133.0351 1117486.621 1727019.485 2080894.628 2108354.438 2144221.579 2048031.031 1406193.571 1555828.938 1868141.446 2001996.38 2794662.85 2585216.067 3253380.265 3135865.671 1656770.853 1584506.8 4714888.968 5288577.293 1812527.217 2048683.451 1926260.788 1510816.462 4182731.636 4803987.874 1991656.197 1722012.273 1819133.989 3037206.473 2507521.407 2628234.216 2259325.986 2163131.821 3022295.431 3237981.039 1014948.762 994964.2112 1559350.802 2043412.074 5004671.014 5726062.2 3555464.797 3640578.72 1217109.278 1797563.841 1332104.587 1303677.213 4292522.538 1444604.364 1867874.733 1845302.926 1543194.353 2523101.182 1195575.398 1275794.604 1590103.553 1639239.821 1515684.392 1909395.4 1369698.246 1893095.245 3130451.051 3203777.743 1518835.731 2098088.416 1305884.686 1427105.596 1419002.059 3721551.713 1502555.172 2164688.833 1547505.44 1290663.282 1714638.122 4076957.732 1439417.995 1634481.622 2517741.717 2410354.498 2058709.901 2186396.136 3490485.937 3188173.567 4247559.533 4569786.838 1295347.67 1237356.76 2640728.934 1755265.055 3022735.829 3038840.272 1604307.413 4035270.744 1746552.4 2009520.366 1405443.579 1878094.864 1629903.77 1727108.913 1791745.339 1236300.365 1391787.544 1585525.849 1300300.198 1622879.262 1963246.446 1347882.692 4162257.596 1658322.148 3104187.046 2892202.453 4379341.644 2158935.879 1668366.845 1905254.21 1839271.587 5461412.038 2170679.897 2433956.661 1950541.018 1788061.365 1865975.371 2312633.593 2506511.956 2313061.217 2396218.833 2432898.775 3223984.375 4220368.285 3106821.702 2903378.789 1442748.939 1270747.2 1029519.152 1562954.528 1124227.647 1152256.376 2560785.467 2444018.657 1820041.227 1956481.019 1640072.747 1982139.309 2022707.544 2034013.355 3153461.051 6124761.902 1721854.976 1508584.008 2204076.958 1793427.974 1565542.76 5355866.013 0 1908024.478 3066003.409 2481874.01 2464874.09 2216910.085 2672546.861 1804573.124 2167324.071 2846917.143 2229069.407 2972976.31 1957076.226 2524328.971 2627346.471 1893547.694 1808435.216 1871687.092 1969909.699 2371916.587 2405533.819 2280726.699 2378552.501 929427.4753 1049476.751 1975755.813 1961486.434 C06114 gamma-Glutamyl-beta-aminopropiononitrile;gamma-Glutamyl-3-aminopropiononitrile M+H Unique InChIKey=VQPVVWAFTIFKDD-MDOHGIEYNA-N 200.1021 31.1 3 200.1282_109.5 607112.4118 488845.3166 694215.1413 501891.2587 312394.6865 1037523.797 345688.2342 698878.5264 674697.953 749203.9628 730001.1987 328699.6063 847692.7376 737772.4623 434773.9055 1080078.597 692395.3678 320994.1743 667001.2986 642104.1012 264362.3842 539582.5139 347697.3519 463699.8401 401212.7994 138492.6798 603335.8724 864717.7297 733812.2214 725972.6183 535522.1149 436680.3573 660282.7137 405857.3755 744359.384 657572.6462 371670.399 490177.3093 361646.4408 987847.8991 426097.771 448784.2805 726548.4881 671067.1836 516816.5362 1229026.039 1276976.835 845739.7335 878103.4882 500013.4019 1205330.061 963306.9766 658506.5858 359727.918 499307.494 789320.0848 729263.9398 1056199.012 1049367.646 765619.8818 769656.7134 572121.8484 1080855.817 871847.2086 657965.9801 486932.3893 782987.1551 379907.4372 520803.5271 350764.9122 557896.1603 610091.1736 637565.0741 583405.4104 353719.689 644775.9609 450157.499 0 513235.8912 320315.5721 348107.848 583889.5097 593766.7379 459720.5687 614528.1883 631102.6857 575893.0157 521134.5532 317374.711 746592.4178 292075.4622 594805.3586 612615.8273 694141.4391 649614.4238 586234.5238 1018715.262 581608.7258 853147.5591 1089570.734 532412.8346 467167.8071 492137.9448 318576.9173 828033.11 519677.4453 709951.9059 636185.1516 575070.2175 739722.6241 560822.8466 428225.7671 396712.8654 505898.603 559849.4213 724780.7785 714772.218 662273.4129 393110.4955 544363.2159 492442.8172 615100.9772 439828.7177 696871.7942 445917.2683 646861.878 700660.26 597737.949 475877.1776 1117213.535 380764.3216 928097.0483 506983.0669 430236.4551 310113.2246 449715.7934 569399.1255 543325.9531 953810.7962 601288.4751 678652.1827 630871.1628 1004403.762 1137744.838 106396.5195 749444.0354 746669.5504 810714.8375 418623.6442 374454.8254 444936.2586 539660.8598 471246.9814 535938.9368 645564.4712 502324.349 662176.5216 818347.3063 597813.1698 512037.614 1054683.874 433000.8654 157794.2128 694332.6605 1458672.358 530157.566 892995.1962 573605.4025 474990.7932 310860.8278 486049.2795 338044.1338 435219.7508 1000327.531 759303.2264 552903.3714 390111.0607 818375.6808 430035.8658 860288.0517 147139.7253 395707.5919 572497.7162 655936.2947 498644.8526 527594.9439 564373.9634 1043281.111 644379.4983 542611.8072 884363.8101 C10411;C12448 Tussilagine;Ecgonine methyl ester;Methyl ecgonine M+H;M+H Multiple NA;InChIKey=QIQNNBXHAYSQRY-ABIFROTESA-N 200.1282 109.5 3;3 200.1282_15.7 49429368.67 6889243.028 23649003.12 26497195.87 1270293.576 652976.1103 167492.5707 196562.9904 140630.3282 770807.5306 180587.5417 1166390.924 198932.0344 156471.6949 444574.2917 241202.989 181705.2591 181832.8812 157708.2111 105668.4951 183030.3229 869571.8968 254148.2798 146521.5841 679576.9639 353380.2784 448042.6187 554507.9534 248721.0325 266394.9578 230142.7236 208437.8313 211238.2694 122316.5594 211816.5077 254748.8913 237576.9463 216287.062 216169.8388 199249.6716 215364.4016 229382.6632 273435.2851 1157732.16 1360454.323 1392802.897 22038036.51 16935625.93 8653899.085 6091354.873 40642777.22 33891191.9 658065.1318 356952.2932 622255.1164 906862.3864 912408.3874 575098.8862 651245.0222 520026.0315 605485.6942 708402.3208 563872.4205 597300.1419 881424.8642 798310.962 869306.8776 769840.1375 649614.711 640900.4366 625007.313 624614.0695 2142017.681 518538.3028 576141.6156 592825.7927 645577.75 607619.8643 440810.5671 610127.4889 575165.357 389711.7544 455455.9674 573878.563 476069.027 517415.4025 444395.425 517174.8898 494243.4699 474174.8621 412172.297 549424.4031 1255362.327 2215072.67 25844710.24 30296152.32 6643688.868 3601388.278 35851415.68 33362557.15 744937.413 1190763.609 518332.7332 492112.4152 518798.1689 474795.3243 403512.903 529713.1386 497931.7769 549954.5757 591510.8596 345447.4156 551496.7658 519406.1428 486645.0247 582287.0503 573881.42 504037.2439 464856.2518 494991.4786 694575.1572 1125849.604 436965.6138 440875.3768 430203.5453 2087929.188 480461.3418 434808.2458 570237.6937 464785.7546 500118.2185 457471.0294 437254.8066 413976.8451 386481.9175 452259.8988 507155.0716 468781.1949 428231.1681 427161.8752 1235538.577 2414482.91 33131022.3 31173788.12 7608553.732 3111520.106 28652972.84 20884244.44 1053614.195 686929.8648 756529.4374 695044.1946 769403.2786 650698.2877 735723.5407 782120.7854 769470.4444 783891.4162 770036.2588 734306.3412 737635.4515 736360.4583 739932.0604 708334.2324 698497.6775 694811.6618 741879.6385 1022736.199 933185.5893 724537.8786 736192.7753 750400.9008 688077.9376 730674.7531 716679.0106 702408.5829 710105.0948 692713.0763 667047.1511 724890.6151 723586.4395 1139871.825 744039.5997 757432.2391 750188.7493 911131.1025 726571.8459 19610090.15 19421510.21 3058022.504 50991493.81 C10411;C12448 Tussilagine;Ecgonine methyl ester;Methyl ecgonine M+H;M+H Multiple NA;InChIKey=QIQNNBXHAYSQRY-ABIFROTESA-N 200.1282 15.7 3;3 200.1282_237.8 949720.7404 615618.2935 1233045.656 781804.9361 611268.3419 716629.8865 279412.4213 717796.0798 631198.36 912053.7641 765788.6479 847859.3484 719158.8403 1082282.456 791439.0834 692506.856 1040314.591 650323.2392 1072159.407 1128404.334 1005419.368 1237963.923 811217.3517 774708.3916 777091.414 579336.0932 815552.5214 1281473.503 1052437.278 607872.2912 922940.7515 955908.9875 919219.5002 893528.6505 1370681.948 1370558.032 1041427.633 861309.571 502042.7597 965818.1715 1193326.205 727645.1929 984992.4284 540690.6845 1004681.848 872155.358 1244542.788 1202905.471 1281886.451 791395.4975 1144839.02 1216293.281 1210195.699 922241.9868 1124084.07 697971.4168 808308.3723 1250965.478 853422.6752 1170902.885 879199.4262 683254.1837 815469.8219 1147026.025 811827.2963 1347716.081 1102696.816 1459296.202 877396.3313 1211682.493 831158.2959 848890.2178 772623.5347 632388.0856 1286800.723 631064.5056 937008.6606 671700.5571 855458.0816 868674.8205 875491.079 605739.5708 840920.741 990213.957 724766.7644 674636.3195 674919.8587 825610.8157 1120851.068 756113.631 564067.946 634400.2608 1080012.191 1106524.595 789563.2147 970879.9791 519463.8349 929654.5267 938486.008 902044.2329 1027028.996 787138.5536 629204.1986 1126221.874 505758.1454 526483.0709 787520.1949 845032.8385 1063249.221 784708.8566 957954.1303 527209.183 774820.7773 1133972.836 768491.1258 796666.337 981605.2177 851964.2099 775897.6166 1159407.001 1162236.005 1213028.155 1265612.952 790027.177 916325.4193 1180764.561 1097742.307 1063085.45 526294.2744 893161.2282 637471.4985 1010963.627 929453.5854 1166775.954 474553.7253 543452.6755 1211597.644 1089986.193 877092.1792 1287147.163 942580.6474 647636.7002 977070.0531 1122334.432 1079381.202 601414.527 1005694.65 1205920.864 1117569.24 606654.9523 592855.1842 1082739.198 1137879.602 1214042.618 786731.6778 749090.7489 1291229.541 862695.8914 1303505.967 1162630.508 983423.1694 978985.9882 913448.0667 688942.1678 687502.3448 947136.4888 736086.7512 848211.7122 914238.4186 1229237.927 689917.122 592366.7729 1004037.714 723595.8282 833141.5889 861418.9967 720198.623 702503.3356 897237.6319 926419.9272 681764.7264 1197112.645 666449.4632 1047005.577 1018561.878 752278.3147 986394.743 916529.5049 914442.4527 845572.3479 1188523.781 C10411;C12448 Tussilagine;Ecgonine methyl ester;Methyl ecgonine M+H;M+H Multiple NA;InChIKey=QIQNNBXHAYSQRY-ABIFROTESA-N 200.1282 237.8 3;3 200.1646_12.7 35336.23265 86998.57014 31898.95606 57418.30969 868291.9616 1131557.264 58220.20031 25190.1513 12652.31589 50636.12013 0 78105.79435 57456.26735 42324.09647 0 439417.6891 43899.90152 43569.24816 0 46405.80971 0 0 1501084.601 0 1158161.644 1100015.858 0 2537549.316 53313.82186 0 32155.66228 0 16553.65997 523093.7945 2998236.884 0 0 3861675.422 0 44681.1263 29745.06998 1109738.36 40162.75944 49450.85719 1139255.076 1212020.464 0 0 31711.97946 201554.7658 225260.7418 158313.3617 1226020.035 1168888.166 4164046.411 228889.2441 259786.6155 67668.71928 124913.354 53987.64063 114670.1006 141959.7288 92246.8378 718159.902 249767.3564 249375.7509 232667.4177 183104.7105 194927.2004 175631.9127 121897.8886 1933740.475 1144784.434 765360.1615 147943.7591 108772.4388 199305.0841 220712.684 198879.1361 160210.1371 147197.9658 156733.3562 139217.2085 93907.82972 92776.58172 143832.4133 108446.4425 101055.6564 82800.89131 158813.3764 38105.06212 125647.8707 1901097.794 1869825.732 147752.5695 133011.4905 120380.6733 280771.0304 276229.1551 273456.3841 1040919.57 1022560.41 231800.6348 266459.6751 232877.1434 245744.795 206021.1488 230710.5429 248714.896 319070.676 284865.4053 267766.6509 259290.1156 261206.6951 3517112.728 227811.3433 226523.1751 271268.7371 218988.2117 222677.7764 1229633.384 514238.1685 216217.2319 209543.2366 229254.7486 249131.6476 223499.0396 244851.8839 246589.493 276546.7938 510343.2134 223268.2739 235269.2853 208863.4779 243078.6001 241004.3955 227474.3 211490.8635 227374.5901 226663.4854 1156267.201 1300869.238 302041.7782 287502.344 530472.9695 205250.2473 199049.9441 150737.6791 1216926.545 1234122.237 157494.9558 176584.081 158499.7193 147083.8365 129683.9441 135048.7871 200911.2444 124573.4017 122279.5141 107457.5243 88383.60186 94271.55766 3578947.338 752641.1388 3364369.511 160305.7369 879543.3265 454166.2478 1129125.138 137874.4254 173704.8875 140020.7773 160158.2011 102491.7534 102561.5479 75511.36471 86934.50341 133472.8839 181634.158 122347.2354 126478.2371 103862.765 118534.4549 157494.6103 149217.4042 843750.1803 1197829.473 115362.7813 154636.6661 148423.406 102997.2449 - - - - - 200.1646 12.7 4 200.201_10.6 762124.7183 891579.1511 460253.4538 403394.4525 1037633.607 386304.9709 393744.7421 441973.1796 548215.2044 521402.2582 360807.5286 370754.9372 458955.3827 1251061.708 863852.9958 934745.3795 751882.2936 642176.5109 264899.1154 237256.1011 257039.6167 266467.3945 292747.3001 310172.0274 388765.0034 369718.3577 311750.3639 743467.6281 822070.6614 852155.605 608090.0754 227277.8499 244761.5804 305972.0701 0 0 494449.8499 191043.1603 401523.7819 245997.9663 649876.4327 634908.3855 609256.7302 535081.6212 533520.7176 421245.6123 145443.0486 0 0 459143.8354 174240.9112 452566.6339 398346.6728 407934.1617 825211.9643 915391.6595 1346607.645 548257.3446 615998.0183 647449.4839 542756.5612 375461.5313 649878.5873 1129975.418 865794.5666 448682.5242 416040.0408 345393.4472 289831.0331 511683.6837 312199.453 419023.7246 316057.9824 208676.0606 337621.135 402881.5448 908665.0691 936549.6205 703269.7473 681049.693 1100308.433 599940.7651 628861.8294 193626.6704 0 0 274446.0296 0 0 275559.2834 337801.2202 220224.0221 0 587843.3391 646058.9399 299001.0518 334610.8477 529795.9144 386214.611 258235.5834 340950.2353 250477.0342 312773.1845 208878.9896 396041.4894 493545.5284 437352.5233 437909.8797 478006.2099 1345374.973 1027946.618 702861.5562 890018.501 825944.7357 624400.2188 554421.4383 337724.6046 472777.0589 421437.3132 318856.887 319768.8405 282860.1815 275908.04 493671.4428 228192.9626 354298.0877 280059.5119 596726.8256 628853.5149 918723.2812 486392.4794 401542.8378 461927.126 485002.7918 353653.7022 276538.5379 374737.8836 412275.1888 0 0 544458.4613 969781.5712 639922.8722 672174.55 827037.2283 133250.1583 138433.9519 132445.9057 121134.7818 134988.7951 124789.1142 115971.2901 125975.6073 123299.591 120903.1411 131982.7906 162288.1223 174707.0281 178446.0624 144424.6607 115969.626 126336.714 5955549.647 88620.04342 12395982.45 134323.8265 120917.785 125085.8207 104242.8135 170389.8903 161482.5384 161749.4577 143257.471 141057.0503 126390.9632 116096.2629 103523.0964 107038.3112 88870.32192 127903.1179 126556.5397 107849.7194 151097.8111 150811.2555 150406.0506 161697.7047 137774.4747 120876.6821 123272.3 54882.20197 137507.5554 C13831 Dodecanamide M+H Unique NA 200.201 10.6 3 200.2374_18.1 0 0 627532.3224 0 9488.206 0 2909303.535 0 0 1089128.79 68680.69044 0 0 0 0 0 0 0 274902.8789 2486480.597 0 0 59857.38947 427330.305 112939.4803 205535.4817 0 0 59146.53966 0 0 3643369.577 56191.72859 0 388849.1114 69424.04336 189552.6748 44955.43098 100070.6443 0 0 58515.65327 54264.55282 170280.2461 361146.4871 170044.2869 0 44002.77335 34142.53676 0 0 0 606105.4324 0 5239022.471 759592.1016 0 225876.7587 0 1860890.224 0 0 1115886.515 840607.6439 0 0 724832.9409 676581.6567 855253.0271 0 34092.25238 134542.0968 130924.3237 106112.8468 40503.44562 134737.8509 75934.33076 176016.1179 41344.09495 0 0 0 0 133161.4843 106630.9491 88226.09463 129654.6053 1761587.279 1134322.372 0 0 1648036.819 92362.5663 113234.1205 0 39333.29355 0 0 0 9743.160738 187518.0254 395783.6431 0 0 97517.68151 0 0 2052590.548 0 1342942.693 117391.8442 0 165066.5939 0 0 808638.8692 0 220612.0278 0 0 1156983.016 1232388.914 0 0 166337.7505 822841.2455 293416.5657 2426448.523 0 172607.0892 517728.2327 0 1158656.162 0 0 2670541.767 712239.7564 1047651.266 130638.6092 670546.1977 471077.116 565056.7327 5345.837505 19045.13615 0 154621.4657 218608.4167 161013.0405 303692.82 286249.0109 137891.6259 459720.2885 180477.6635 146552.257 233784.3805 248342.2813 0 0 0 862028.398 186816.1992 729526.0709 0 252229.3934 0 413415.9436 0 403112.3114 259001.445 260987.3839 0 0 0 5346364.144 0 0 217316.5877 183346.3764 0 0 139033.783 0 0 894397.7488 622365.7772 338665.2038 188285.0674 0 0 0 0 - - - - - 200.2374 18.1 4 200.4945_190.5 564534.8862 1687024.727 1477595.636 1490022.521 785479.4964 0 0 0 0 0 0 0 0 0 497729.3963 0 0 0 0 503026.6196 0 0 0 957344.7162 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1090178.596 1038912.125 1152447.164 700210.6604 1610885.455 1468054.628 0 1240787.335 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 672737.8193 670914.831 385939.2512 604614.2826 997355.1483 995341.0544 1257033.131 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1274060.499 0 85342.54885 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 594679.4772 516577.5553 625796.8063 973707.166 930016.0607 949240.8678 0 0 0 0 1349603.632 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 624219.7005 672952.7545 694517.3461 1481240.871 - - - - - 200.4945 190.5 4 200.5457_86.7 0 0 0 0 0 0 1109513.457 0 121468.5467 0 0 413137.191 279120.8601 0 1135832.518 0 42537.06678 0 0 0 107783.732 0 72934.5834 844110.2718 0 0 0 273953.124 0 220115.8522 0 0 173048.4213 277830.0232 0 0 548664.7227 101651.7865 83319.89612 0 0 258159.0228 0 0 0 0 0 0 0 0 0 0 0 0 280333.1438 572339.7646 312858.75 0 0 369980.298 0 269888.1243 0 0 0 0 0 0 271570.9577 223979.0723 656686.0213 172547.5805 0 361537.7779 363858.5536 0 336709.3139 223547.6621 178221.7923 217957.9533 0 140639.6247 375636.9977 311014.6937 799983.4279 690732.1262 170698.3818 0 217804.2357 0 164836.8178 0 0 0 0 0 0 0 0 0 394943.1619 316644.2816 325842.7059 211478.7008 329485.1623 0 0 0 0 227461.2456 0 0 837670.2337 115523.2562 1027404.695 0 0 0 1157794.863 145083.7349 0 395106.5252 204173.5947 196172.6295 0 96707.80195 0 134605.0593 415127.5158 0 0 123200.7257 333584.7937 0 0 0 74362.97337 0 0 0 0 0 0 0 0 0 0 0 0 1147149.338 170214.7274 86379.80112 0 498323.7605 0 0 0 0 85843.26126 242823.3966 0 0 0 0 0 228386.8668 105919.4025 1893093.634 1010360.45 0 173429.7961 0 19362.99087 0 0 317108.2053 0 135503.7474 0 0 506923.6207 0 0 311606.4301 0 0 29746.38213 0 0 0 0 - - - - - 200.5457 86.7 4 200.5611_110.1 0 0 0 0 931822.0639 946704.233 0 0 1797376.918 1165366.25 1140747.458 0 0 0 0 1507811.746 0 4921408.434 829370.2468 0 1015176.087 1013137.797 589026.5273 0 1143329.082 1380039.342 0 0 1277050.757 0 0 912265.1623 1339287.826 1172418.321 1548166.682 1522760.297 0 969632.4924 0 874534.5351 1531912.614 1096056.125 1463268.309 1612177.368 1891019.036 1626576.732 0 0 0 0 0 0 0 1542547.619 0 0 0 0 0 0 0 0 0 0 0 0 0 569875.9255 0 0 3567444.255 3245635.798 0 582272.7031 0 1265169.545 0 0 0 0 0 969733.1658 1125130.251 1286349.174 0 0 1330546.411 0 0 1361664.512 0 876017.2976 1369301.153 1154070.761 0 0 1184273.879 0 0 0 563086.8713 963927.2123 0 0 1281786.496 1431589.643 1309347.33 0 0 0 1320932.287 969971.8213 2394950.027 1737164.44 596647.7376 1035673.186 920498.7902 741516.9984 2222027.413 2886704.567 0 616080.3794 1241596.521 598686.3091 1381850.239 1672861.699 651557.3942 979099.4028 1732721.55 1876884.107 1966629.09 1157893.537 1354177.637 526668.9606 2319938.86 917483.444 591213.7215 577340.563 1103500.754 1190274.533 1302622.327 1017890.319 0 0 0 0 0 0 1391587.076 358332.0264 1263550.386 0 1102741.262 1504257.829 611574.7269 1040364.671 0 0 0 920400.2024 1326106.243 1764231.685 1617557.163 1533501.464 0 928331.975 878243.6717 2696906.356 601266.6319 1096958.098 1200779.04 1496394.676 0 871601.6145 1934962.555 2581847.36 1412249.114 880013.8783 2262130.751 1116951.666 1112790.313 0 918212.9282 931166.4757 952214.4047 1119649.997 920130.0025 0 0 0 0 C01739;C17354 Nocardicin E;Nocardicin F M+2H;M+2H Multiple NA;NA 200.5611 110.1 4;4 200.5783_106.4 0 943030.1983 0 0 1279931.927 1346240.308 0 0 725140.0347 0 0 0 0 0 0 0 0 0 0 0 0 1040967.148 0 0 1565274.29 944256.8672 0 0 0 0 0 0 1425049.059 0 0 0 0 0 0 0 0 1054238.605 1493550.164 1486301.334 1271611.002 1408863.258 0 0 886455.4979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2358746.049 0 0 0 0 0 2579428.587 1203752.025 1293312.184 0 0 0 1060944.222 0 815068.9917 0 1132614.48 1328745.98 1278514.073 0 0 0 0 0 0 2057937.219 0 1033920.192 0 305839.6732 1418944.609 701639.0629 0 465262.9625 0 811552.9688 800414.5504 4389629.544 1337797.735 0 287940.3898 0 388674.1866 628322.4809 212801.5698 165808.0353 1677757.18 436934.1869 122510.2243 3102441.537 3987619.761 658341.2519 1634204.898 4376673.306 3443400.018 4825749.078 1025875.484 3764796.021 515191.7522 4772996.364 450212.6378 556399.0112 994456.5318 1831424.824 2373317.216 3531773.993 3481684.392 0 0 0 0 0 0 0 0 1552210.792 0 0 0 1188436.049 2620578.928 1140649.991 1982706.986 0 1264644.421 3658865.691 4037023.185 2979139.758 2055277.567 1177208.72 2860564.837 143431.3831 0 0 4061883.019 3968554.336 1364876.583 0 2823068.379 4154262.851 3830826.67 3893523.924 583802.8097 3285722.235 2957896.108 4336429.857 2504798.129 926181.0576 264751.4895 2866241.419 2438111.315 2038229.707 0 0 0 0 C11234 Difloxacin M+2H Unique NA 200.5783 106.4 4 200.8569_54.1 397200.6433 0 0 0 0 0 0 312471.4718 330505.5086 0 0 276442.0648 0 197932.0721 0 0 0 0 0 0 254882.7721 0 0 0 0 0 0 0 0 525814.4099 0 0 217716.2142 0 267045.6299 0 257863.6192 0 0 461835.0214 389077.132 281471.9513 0 0 0 0 489870.9777 0 831914.536 0 525531.634 496839.6731 0 0 0 0 76156.46436 0 0 0 0 0 0 231715.5884 0 0 0 445763.7163 295978.9718 0 0 0 0 0 0 0 0 0 0 0 0 0 216924.0103 0 0 587402.276 0 0 0 0 0 301103.2031 0 0 470179.8261 754958.3029 668554.0455 0 0 664771.2184 0 0 0 0 352439.8758 0 0 328930.7628 0 269863.4777 0 0 258581.208 0 0 0 0 0 0 565474.9369 0 0 0 0 0 0 0 0 303631.2716 0 0 0 379883.0343 0 236321.523 0 0 289049.5473 622729.4308 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 432633.0463 0 0 0 0 298067.7705 0 543389.8239 656191.6882 386373.0109 304387.3412 240756.8753 0 0 0 0 491273.5072 0 0 535696.4335 0 0 0 0 0 0 324297.4334 0 0 0 0 0 570737.1844 695431.8695 758739.9133 206378.3136 - - - - - 200.8569 54.1 4 200.8592_57.3 87381289.96 56991823.82 52405660.57 52045592.46 109186472.1 109246177 85051774.93 95710179.57 100718579.4 113465886.6 122917546.1 111070684.9 98470501.57 107994420.8 85659047.27 110803755.5 99639980.77 87093563.52 116467547.7 95355368.37 97739605.18 121743584.4 72482558.59 103679389.2 109042453.1 107218739.4 88327146.7 93685528.88 128984812.9 114257186.1 100838951.1 103205408 99077387.6 120836787.7 114235204.9 99411011.13 108077514 114509424.6 95055436.85 98343018.74 109369861.9 126167474.7 113724694.5 125352823.9 108946346.9 113656544.7 48766364.07 47814168.83 46832563.36 50829839.84 55370050.2 57540728.89 76605772.04 86265359.33 114118545.6 94653981.12 105258935.4 104480433.8 109433213 107659859.9 99961821.73 118399353.3 131562884.2 116775134.2 103461983.1 90626896.06 87542383.91 101568526.8 105263501.8 109261717.5 96924655.97 117038246.8 72733918.54 77380835.79 100809841.8 131401409.8 106755725.9 94852301.1 102610717.9 104036623.7 105459062.5 112905415.3 108819683.5 119519709.8 99812043.27 109588264.1 107185853.7 106758759.6 113240932.2 118221898 105505922.3 111887828.5 102450807.6 100848188 48333416.33 47222777.29 41701309.18 48599328.63 54765270.61 54010736.88 75041240.14 73761218.26 112158076.3 99630581.92 100964683 105888876.3 100485791.5 124544917.4 124655071.7 94946602.5 101286724.7 87926378.09 130547353.3 104681659.6 94203206.75 109372024.7 100514877.1 102652454.1 105451180.4 103449645.9 73890113.88 70142344.9 109353647.1 106354076.8 101962091.3 108367336.3 99757136.68 117671273.7 136924879.7 109012047.2 123648117 106734159.9 119217099.8 103021705 125530419.1 102596051.7 99387540.03 99873322.47 120971941.6 109330547.6 89382031.4 94329424.77 52424028.45 52265867.82 49126720.35 54187221.93 61909157.5 61469969.48 76917308.82 79421270.28 113995025 92590510.71 86016136.22 90550798.18 104481023.7 108165868.7 109100000 102446758.2 90707488.76 103009022 119834380.3 127461157 108034497.6 109076454 104339344.4 101568040.3 101862640.1 75107199.72 72174892.58 120860677.8 115191632.8 105840018.9 83618952.8 100667228.2 115395443.9 143596753.8 109407071.6 98216639.11 110535718.4 102998980.9 104092274 104663527.7 106518432.4 111557683.1 120315635.6 96597352.75 91688365.32 61122384.9 61406779.99 56583130.64 98335851.08 C19496 Pentachloroethane;11122-Pentachloro-ethane M+H Unique NA 200.8592 57.3 3 200.8771_241.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 555482.8307 0 1049556.621 379840.3046 826168.3811 1068032.815 818889.1862 659823.5675 0 0 0 210459.6878 904035.0678 512588.5107 0 0 0 911459.9899 496786.2178 768137.1262 1050754.546 679615.0474 220714.9922 819684.3741 1193338.175 1101989.922 694388.2094 1202816.683 0 0 248039.0922 367066.178 0 0 650349.8912 792951.4438 573670.8429 734199.6571 0 0 543250.4668 0 0 0 1025957.038 0 0 1294991.16 817139.7572 0 0 0 0 0 0 0 0 684393.0806 958141.7783 0 0 910731.9614 698569.9764 641062.4727 444139.8904 595862.2503 0 994514.6787 908344.7295 207428.5747 1038125.563 0 607443.6878 579690.6201 358749.0394 0 0 0 266711.1618 0 0 0 0 413730.1865 0 0 0 307478.9275 0 646569.5982 412065.4816 1026326.87 904151.8955 0 330747.3156 947101.8847 940888.3761 0 897157.2535 696907.9087 494767.5461 628093.9265 0 0 0 569868.9523 533231.4098 0 0 0 0 0 0 0 847642.2868 1367763.528 0 0 0 800058.5058 673396.864 0 0 568591.3177 0 0 0 0 0 0 404290.406 0 424041.4746 670278.4215 0 0 0 0 - - - - - 200.8771 241.4 4 200.9522_15.1 100958.7222 0 0 57031.15793 55865.30824 41977.99209 73890.35824 57585.73442 94119.82161 101668.3698 0 100716.9163 94124.70278 67369.29721 107919.4644 0 0 86068.51246 89376.25895 67640.76559 55487.20498 60818.01045 91140.80343 89424.132 86735.91917 86272.01988 94805.06338 90431.15579 52120.32119 91081.10291 92117.41375 107408.0675 0 77066.87624 50573.36443 73284.34168 75809.03518 102546.6057 108905.6493 86442.11002 93519.0617 101402.909 102332.2095 79616.35108 102843.6064 118017.2997 96253.27022 91220.77959 76790.1512 69173.87892 64139.5299 66187.90429 111648.9103 104933.8439 79511.49176 102477.5954 116447.9589 72012.19052 74852.60301 98086.12076 62240.91943 123322.6936 67242.85462 96202.96689 117794.0335 90262.38102 82260.66531 66967.33701 81867.19735 85931.23217 63530.56995 63729.85502 106169.1712 121302.8313 66828.07756 99150.37506 96556.06762 47954.52096 70145.99389 72980.70395 70753.75333 53521.59739 80947.90493 104060.7712 61980.70835 68065.50579 93426.93188 110721.2143 62814.16413 82569.49714 96633.50067 92209.61224 83260.99232 93684.14167 90839.82751 86323.19949 95095.34408 91400.12658 96035.92257 87277.61436 111989.4321 113639.8397 101085.151 99220.27534 73952.16946 93742.66441 91783.28987 106229.0629 62020.21343 66374.174 79481.09031 86955.72766 37936.29624 63554.71229 97162.71059 79891.56968 99966.66858 94574.69723 100349.8319 117108.981 126105.5666 128640.7935 100299.9985 96645.18174 71747.3194 95616.39937 110887.9299 88870.43673 47208.62651 58908.02678 61137.9781 59694.65586 86372.12345 71309.8931 86270.61101 85489.14984 97590.90849 77666.23256 77138.55247 109370.7804 106955.8919 96844.51525 85603.58204 75625.83264 64474.23038 35827.36197 54715.86364 58984.25948 105345.1588 100025.4954 41055.31241 70613.39993 103508.716 118200.5701 62365.47286 79867.98588 69960.17908 72659.16036 39155.54404 64749.38582 84706.31223 80518.08724 86345.44736 73433.41735 58523.66704 86946.72873 45848.09424 103189.5924 105222.5629 106897.4162 80591.70716 65490.88819 97210.46915 120266.2952 93730.99189 74942.0019 85013.58183 90947.16053 145404.8477 105789.6859 87604.94077 71305.61438 103965.4091 100594.4901 89872.18486 112626.0445 114269.7029 117550.1568 103986.9336 90054.67493 81167.25275 - - - - - 200.9522 15.1 4 200.9622_117.7 0 0 0 998503.9157 0 4094081.633 713114.9239 1392571.382 677415.597 835295.7558 731013.0215 2145455.919 1230856.964 788215.5597 772185.2723 1141428.442 786160.0833 600946.6671 883300.8784 816321.2331 702849.1765 907343.401 0 600858.6511 640741.7715 613882.4851 617440.05 628903.371 965953.9417 1172453.817 942651.9673 763601.1863 792955.0172 688954.5409 956640.9419 1475425.263 814161.8069 792568.5563 777025.6446 936965.5794 812280.5921 701394.131 1136462.621 988999.4558 870423.2319 1002155.314 1569455.149 0 0 538266.3075 469709.8319 0 406226.4185 775670.163 574282.1909 596230.9661 667073.3369 673069.544 523871.0171 890545.5916 914779.468 944521.7773 601660.5295 3144239.984 644910.1846 702003.8369 1025936.645 888959.7304 843833.3492 1059337.921 1167843.174 677570.1399 943993.2451 866877.8296 1090263.275 1016769.774 1392764.459 1188717.946 1384246.807 1216101.843 1033172.534 1336044.776 1139773.536 1028774.363 1533650.712 1534108.05 1500085.345 1532246.145 1347042.057 1585204.437 1095224.914 1553565.552 797542.7152 1210316.572 553512.7545 556673.8905 494862.6185 106925.0794 154243.4135 148829.8787 541024.8334 468031.2892 1134188.459 1164413.474 1596501.964 1433411.352 1040599.864 1971479.678 2114626.439 1571586.972 887509.5263 907185.7708 741245.1114 1646633.574 1256399.019 1520608.156 1731257.98 1492524.32 2144032.758 1362280.042 565678.6984 619503.0259 1283355.406 1442109.876 883141.6352 794692.9748 1156764.967 1440928.647 484370.2214 444307.5693 456551.4011 1556290.281 1677407.411 1377576.732 676048.4569 1363567.212 1562533.366 1268395.654 2083436.612 1323281.662 1156402.11 1018713.594 196232.6093 229456.3789 213392.6674 185106.7042 179254.865 0 638098.7394 823842.1387 2163537.107 1074195.774 1269623.954 1372170.548 1934975.417 983547.4623 1774416.986 2174204.791 1192685.037 1856492.12 1220874.554 1429772.307 952435.0466 1498207.979 165941.4503 1434953.011 1932487.859 713522.2006 726112.3049 1559161.937 1287718.247 1330563.998 648050.4359 955745.8713 273501.605 698028.6027 352015.2913 643138.6622 1290292.58 1436990.399 738952.6663 1693525.584 1535004.724 1251906.053 2396730.84 1064480.971 1402749.68 451410.6978 358554.5591 230910.3211 516983.8834 C03920 2-(Methylthio)ethanesulfonate;Methylcoenzyme M;Methyl-CoM M+2Na-H Unique NA 200.9622 117.7 4 200.9724_202.2 0 1488914.275 3109852.649 3469525.49 0 1706338.039 4267033.749 3320034.787 2289699.378 0 1426956.387 1372563.833 1237807.7 3119575.583 1896992.205 3554977.194 3871639.175 4529705.194 2925594.188 2741517.537 1319945.529 729038.1287 2724104.672 2418806.324 858365.2812 0 2169973.902 0 0 3366055.087 0 0 0 0 0 0 0 700222.7793 0 0 0 0 0 0 0 0 2927201.954 3518091.446 4828551.381 0 0 0 844859.5518 0 865422.6715 0 0 0 0 0 0 0 0 0 0 0 0 0 3551727.761 0 0 0 0 0 0 625812.414 0 0 0 1305052.247 0 0 0 0 0 2473852.035 0 0 0 0 0 0 0 0 0 0 667722.1919 0 0 0 0 0 0 0 0 0 2326139.076 0 0 0 947121.2917 0 0 0 0 0 0 0 927304.5039 0 0 0 828833.8134 0 0 0 0 979904.2291 3199757.034 0 0 0 0 866061.0647 0 0 0 0 0 0 0 0 1073808.342 0 0 0 0 0 0 0 0 0 0 0 0 0 1498637.149 1963617.986 0 0 1634466.546 1596239.512 1399130.165 2560626.091 2507080.849 0 0 0 310228.9577 2410239.564 1180095.435 1175051.331 0 4313441.163 1765972.594 1521213.911 1594366.911 0 1396522.281 1836316.396 1616937.446 0 0 1271815.233 3620993.852 2599291.33 1592024.677 0 0 0 0 - - - - - 200.9724 202.2 4 200.9726_127.6 2485057.04 917303.2273 2066005.863 2833961.521 3813058.259 4049366.095 4277615.838 2912721.816 2560635.807 2718004.111 3056856.908 2079146.185 1851683.516 2891266.189 3675012.003 2858026.425 3575385.34 1766717.422 2621689.806 2930694.482 2005756.731 3013078.773 2486695.819 2622630.214 2008175.258 2000299.019 2255762.487 2743161.185 3185209.17 2378929.949 2764742.933 2236971.086 2057688.988 2182819.426 2190739.493 2948963.347 1215591.995 1543202.161 2354737.878 1545852.519 2282116.396 2848857.061 1750479.826 2600436.966 2299026.198 2017582.864 3540750.796 1686553.057 5000802.715 2821979.427 3279022.535 2837500.742 2797859.909 2555799.988 3448707.991 3862664.62 4094817.94 3381419.849 2744582.653 2770244.053 2770373.931 2914250.348 2472271.579 5866287.449 2424135.779 3231056.945 2873069.483 2790271.867 1976457.93 2109523.783 2233469.702 2221159.808 2295446.547 2389508.375 2140923.115 767231.0193 2112450.287 2880439.952 2618650.085 2019517.397 2978328.178 2207166.314 2261236.897 1623287.785 1758980.054 1767279.279 1653767.612 1501193.826 1856398.722 1266635.362 1731356.058 2010056.303 831688.1221 2096396.51 1688258.848 2009821.709 1511239.185 2379864.755 1215833.446 1432715.358 2441200.354 2238718.462 2752216.318 1855687.684 2617055.837 1738282.53 1667438.938 1685028.939 1634011.703 2198636.754 3297555.131 2010458.088 2757551.667 2712369.629 1904530.902 2069671.162 2169369.387 1599169.71 1380812.64 1131956.194 2095978.534 2171079.951 2689840.753 1562755.763 3252640.248 3945426.33 1731947.094 1677981.478 7535755.713 4281158.741 2123558.568 1770554.419 3673412.614 1442480.44 4629160.13 1569376.551 1506188.681 1225612.466 2360497.208 3407656.898 1362905.925 2113887.572 2373260.616 2140087.307 2598018.942 2198667.164 1905132.471 2117891.114 1907381.658 1872861.203 2966866.705 1880624.559 1758671.9 1953187.268 1500230.135 2119145.966 1560605.127 3172695.353 2201919.195 1820095.994 3139387.195 4529847.482 3761919.56 2327465.815 2057363.29 2871286.289 1192676.701 1482574.506 2147573.117 2366920.934 1800687.421 1785280.237 2784836.947 1490865.557 3458487.413 7526730.624 2360482.371 2126975.561 4329389.053 1519302.7 2584559.474 2573391.995 2051056.095 1698883.073 3022298.151 1453041.264 1387750.109 1384565.428 2345253.553 1371617.251 2383527.092 - - - - - 200.9726 127.6 4 200.9885_290.3 0 0 1195850.793 0 0 688015.7089 485027.025 526274.8714 490063.0922 631172.4388 461632.2076 721078.5646 647485.2414 525001.3196 792604.5583 518459.141 541607.9449 779041.6281 561023.063 679698.1015 728524.7944 792714.1111 862011.8097 776296.8009 383876.1167 354279.1911 746667.3217 632808.524 425922.5457 490724.2533 763943.5166 613032.3139 565450.1029 674156.0731 700144.8422 609114.1181 589193.2791 580911.4686 729885.556 773312.4469 666946.487 473726.9856 487913.358 467608.6035 378157.5064 520668.6969 0 0 0 498081.5809 410280.6704 0 486600.6568 763229.5385 738191.4176 703942.2023 833563.5456 872026.0161 803464.7331 934712.3828 948379.9285 718470.0406 724238.5362 746291.524 926375.1514 926856.5438 903237.9593 776601.392 754173.0753 649388.4395 590469.29 555976.5216 735132.0044 768969.4648 710321.3664 672634.552 592322.3652 514413.2123 588794.4157 507845.6695 467077.4792 548575.2913 759769.0839 577582.7571 535662.689 434078.8844 460318.7008 692786.611 862824.5638 594588.6237 774425.841 634093.1588 488979.0498 511598.0665 151151.0112 244503.8264 243886.3727 272696.5342 179289.0255 808729.2031 484945.3603 732498.5535 633094.878 729742.3331 644977.7368 833078.9563 691926.6639 906925.0909 817253.4753 466350.9293 405153.9774 780057.4846 760540.4097 301789.349 656331.552 900751.7276 839039.4802 544174.8199 687204.4788 641636.4624 690909.3115 792862.9873 757730.7249 664825.273 542061.1915 444784.3833 839388.2721 550563.0595 481009.3574 576446.479 533227.8438 593382.4933 605224.108 691423.0795 764125.3292 749600.053 602915.9708 641044.789 496458.0413 395042.5745 465790.8254 352838.2366 512057.9532 542098.8712 649136.2536 551901.5991 562661.0404 0 469446.7929 565361.1379 659059.2262 568667.563 691318.5125 682432.293 588412.3626 508378.1972 889213.352 528890.7843 820399.48 494708.8863 448110.7425 425389.9807 0 1205272.209 0 568573.0937 489455.9628 697699.3202 754251.2223 671770.913 921959.3527 807940.3099 734896.1534 608279.649 399904.4657 390465.7984 707128.2891 519241.0877 570385.7905 476438.5978 587855.9636 413051.8607 855890.8372 681095.7142 384606.1882 423776.4597 602105.3806 622543.7931 249057.1276 0 495883.8256 C00295;C03030;C03894;C19331 Orotate;Orotic acid;Uracil-6-carboxylic acid;Uracil 5-carboxylate;Uracil 5-carboxylic acid;5-Carboxyuracil;Propane-12-diol 1-phosphate;Arsenobetaine M+2Na-H;M+2Na-H;M+2Na-H;M+Na Multiple InChIKey=PXQPEWDEAKTCGB-UHFFFAOYSA-N;NA;NA;InChIKey=SPTHHTGLGVZZRH-UHFFFAOYSA-N 200.9885 290.3 4;4;4;4 200.9913_280.6 1093428.28 0 2013744.498 0 85460.19885 194463.9425 1477209.408 1208226.209 1225206.353 1436192.451 1476811.348 1451278.466 1489698.769 1470999.765 1757932.726 1212312.166 1817672.046 2352118.246 1807863.752 2000079.321 1740043.052 1724383.546 2338121.862 2201188.499 1240908.709 1135148.73 1971870.366 1506896.711 1626288.361 1690581.129 1895435.392 2074982.303 1603761.47 1883970.419 1696344.061 1729003.365 1515384.689 1551863.824 2153253.412 2021605.181 2158022.403 1504675.242 1231439.032 1192380.802 996208.7948 1216419.387 0 0 0 749485.1463 607700.1322 546764.1481 1209140.057 1910133.827 1802613.341 2054593.601 1959441.949 1569589.315 1598388.339 2106279.287 1737586.353 2101083.94 1752535.547 2795436.944 1704797.604 1847354.188 1565644.418 2045096.628 2060829.725 1570384.129 1857619.41 1292873.046 1274816.464 1794959.787 1882319.366 1672958.789 1697583.32 1373486.312 1710266.19 1463277.771 1520339.066 1754742.336 1550810.497 1190065.468 1695171.601 1569041.412 1638070.221 1879436.357 1411500.057 1644817.484 1214988.143 1547730.148 1307618.97 1312465.889 838078.5735 600907.0926 830528.4326 1109102.714 262885.0747 268508.5325 1500374.001 1189641.454 1223376.842 1884224.45 1721030.75 1930654.483 1834957.458 1618207.167 1573530.753 1666194.78 1680888.202 1943364.31 1460333.714 1597149.454 1792054.758 2358799.988 1460557.438 1618850.205 1860101.143 1695870.543 1252571.22 1123570.179 2021067.877 1292316.781 1687981.269 1442307.658 1495782.084 1938108.813 1611174.83 1725819.151 1622370.838 1288167.846 1431049.132 1929334.915 1545910.925 1632056.6 1936485.588 1641242.668 1460998.633 1675788.552 1258030.792 1202558.482 627250.1283 344237.8829 576551.0372 448477.5932 558871.5812 499165.2165 1202444.797 1799537.415 1084917.776 2220352.669 2030719.962 2087722.073 1601567.033 1921092.898 1617500.74 1320963.659 1841323.231 1784462.811 1723093.02 1547299.198 1346492.354 1654141.418 2887858.049 1379954.192 1430916.243 2096665.492 1440981.606 1609744.58 1438443.801 1660883.088 1937634.456 1603250.476 1376363.445 1447529.437 1393930.028 1664766.172 1709896.224 1479681.814 1603829.356 1063129.419 1437988.702 1582970.159 1447177.579 1407647.764 1372469.827 399983.2907 603294.229 355653.3481 1263484.326 C03894 Propane-12-diol 1-phosphate M+2Na-H Unique NA 200.9913 280.6 4 200.9959_189 3008333.999 0 1228775.497 1348720.776 14512976.89 15860812.43 3735494.026 5605725.52 6285879.226 9588441.028 10382785.92 6983101.351 6639631.713 7496138.359 3743537.616 6284564.058 5308235.021 4092994.984 5514263.839 6027143.968 8847614.797 9438261.27 10218469.88 6382037.748 11062632.59 11579705.12 4322641.54 5692051.847 5350341.867 4406112.299 4601895.993 5827333.903 5326247.515 5785836.83 6656422.42 5719161.074 5246974.387 5034188.947 3639932.764 6681343.373 4259835.463 4447985.133 4606577.52 4053310.423 7296687.808 9031512.864 1063450.393 1155410.352 229387.2284 5708575.734 18921628.87 13999681.13 8054741.467 8489956.517 7305096.116 4128684.582 6146712.44 3908798.819 5967591.662 6787409.281 4087706.819 5984362.036 11422076.53 8215528.258 6612163.839 2570811.167 3228412.744 6157895.514 2565818.541 2483018.267 4101493.655 4319059.218 3933875.117 3610347.548 4029057.137 5351032.274 3186321.506 1519062.583 2311808.379 3331812.951 2305578.511 2650553.728 5135669.078 4080349.065 5121215.089 3207846.721 4295778.383 2610435.55 4231297.26 5758834.296 3373614.27 5019757.425 7623108.018 6562076.516 7495165.998 7775178.589 2748695.126 1883183.003 6515380.581 6659775.138 4527815.567 5265151.494 8414581.847 2267162.17 6175565.786 8192101.391 6761083.576 7824963.306 7836030.368 3853062.396 4716578.858 3682956.848 8165035.526 5765831.595 1371425.678 3278991.033 3550210.82 7107982.102 6809691.935 6278025.867 3090739.208 2746123.644 6507412.793 6280235.441 11343339.37 5777782.712 4410447.358 6862378.465 4845306.556 5169478.202 4776036.37 3139656.93 6247812.179 3032942.545 9906268.657 3763804.432 3485482.848 8194224.027 7702253.506 6162721.582 6885467.774 9269956.646 1792747.428 901562.1835 591574.9382 5205214.54 2651805.04 1960567.023 4822027.843 4731601.845 7878582.212 1971291.51 3505982.917 5048970.361 9808312.961 6202898.868 6528295.921 8556657.989 4866137.689 3551409.336 6030367.333 6795153.163 4296326.777 6656683.882 4314086.555 5110749.268 5498949.874 4278832.174 3063208.5 5567647.767 4991063.249 5341714.777 4830635.579 6176208.027 5748174.11 8847942.776 8456747.315 5689187.687 9726805.814 8185867.082 7519018.23 7080899.504 8759364.865 4499619.83 6019667.27 6707532.441 7201755.551 662477.2667 1148456.676 5177065.233 1932050.192 C11582;C18588 2-Chlorophenylhydrazine hydrochloride;o-Chlorophenylhydrazine hydrochloride;Sodium fluoroacetate;Sodium monofluoroacetate M+Na;2M+H Multiple NA;NA 200.9959 189 4;4 200.9961_11.3 6202784.142 975914.3673 612991.7005 436256.6179 312553.9726 550610.0724 439195.2149 425488.2368 433839.5595 432842.0352 377818.8466 354588.2012 349644.5853 345579.8842 429358.3494 408035.2566 337025.55 328439.0708 265716.0532 317104.4576 292493.6428 354195.4142 329550.3916 337505.1455 318611.1439 284864.6357 319181.3298 285374.8291 294066.1661 362864.5763 334914.2982 252421.8023 307264.6698 303710.5058 245138.1384 247530.9591 240849.7979 254628.8013 296368.5685 256580.8754 248424.829 279303.734 264880.113 296790.0625 277799.4542 241640.7008 180190.7601 176800.4149 212318.5044 224215.7182 0 269486.0249 0 454561.1465 590418.7634 712968.6847 601562.5489 1373467.05 587629.2928 345190.2846 338236.8726 641193.1204 1377035.388 2561721.631 1803508.973 649825.8536 299829.2276 365180.0224 237338.389 493495.672 353690.8572 399755.0088 0 0 324977.6358 60195.54926 562460.6199 438717.7286 148532.6043 447457.9525 791817.4866 975474.965 1073224.501 412313.7942 284223.6988 446005.0665 555956.5541 0 0 202409.2121 240813.3329 243685.6242 332249.1144 557938.9638 258723.7432 130090.9081 0 0 132036.6191 0 85146.07716 86654.58897 363646.2614 333972.0231 433585.5436 285519.4444 754692.4888 723682.8027 811220.2 584558.0482 782971.5098 671355.9089 688840.7295 1186719.21 512781.0757 610005.5988 443378.8273 503772.8248 423536.2322 489758.2059 484987.3477 363722.9805 180596.2478 324449.9326 738586.8281 618931.7781 323231.3476 574245.5724 642072.4028 836303.7808 472960.289 401768.5227 427369.5115 476168.2183 803896.2012 551367.22 256492.8581 513910.4524 724659.6333 571282.0738 772004.2453 895249.036 528178.4228 298968.4829 283724.574 431946.7883 134217.5935 0 192799.5264 153099.2208 0 392679.9325 68144.60122 414129.9231 331411.0729 579352.0534 507839.7666 683532.4425 755070.9056 284595.4157 424452.6492 621937.9181 450387.2669 611670.6242 647681.6022 310725.5862 306235.5699 349555.9126 270447.8608 142742.6194 788307.189 877742.5862 487357.5316 623671.7173 703166.2553 869743.3974 391572.0564 350718.4511 2992803.58 666697.9608 555882.6333 671126.3857 821449.5455 574150.6558 879151.4905 630245.0642 699789.5043 288024.5194 216063.385 234258.2677 150076.6207 C11582;C18588 2-Chlorophenylhydrazine hydrochloride;o-Chlorophenylhydrazine hydrochloride;Sodium fluoroacetate;Sodium monofluoroacetate M+Na;2M+H Multiple NA;NA 200.9961 11.3 4;4 201.0083_290.4 0 0 0 0 0 0 0 0 0 0 0 0 0 748394.5508 843742.5547 796025.0638 851108.7407 674340.2895 347689.5812 585929.7396 0 810657.5266 0 0 0 0 763424.8031 937883.7971 987692.4535 1142960.878 979372.435 513976.0344 235364.8663 364914.9107 401987.5316 704935.5929 1195304.98 0 0 0 315225.0985 666467.6301 637614.3489 685797.0564 388254.2515 483850.8737 0 0 0 0 0 0 0 787614.754 686015.5732 854046.3415 807189.5724 730461.9463 590683.12 367204.1945 581462.9219 706083.1814 846027.8214 832169.6163 600953.2621 643123.7508 0 0 387166.4563 0 680586.5882 860701.7697 279423.2424 585992.0626 0 365023.8509 568503.5554 787452.0831 814987.4685 1033695.384 1862486.649 1442346.369 591355.6775 399892.2505 404547.8572 561814.3107 405549.9051 432947.6361 581598.062 545024.6348 0 795121.3761 0 561863.2126 399985.78 304151.4858 235408.8147 612593.5857 0 0 576194.8213 0 0 0 93000.75138 0 0 0 1207690.643 612167.4263 768145.1426 749514.5046 811626.9858 591568.107 1093601.283 918826.931 490893.0592 539938.0292 468799.0272 351039.0186 480582.7213 488704.9883 0 0 0 0 0 747946.743 631984.8064 595459.3592 259033.2555 277566.3331 518671.3191 493295.666 0 990492.3223 1149903.825 807592.7906 0 0 780634.8147 364341.694 285812.8561 355029.2873 482279.5927 369023.9954 0 0 686704.838 0 0 0 282665.2453 0 0 546471.8339 974162.3496 497361.7743 587152.7962 521898.5937 267479.3276 0 0 0 0 0 0 0 0 807570.2056 705339.1861 805150.5335 451980.4822 367853.1449 855345.5214 0 0 0 0 0 0 0 850166.0791 359021.8802 601919.6187 519744.1263 518201.1172 0 689211.7148 0 0 C13711 Thio-THIP;4567-Tetrahydroisothiazolo54-cpyridin-3-ol M+2Na-H Unique NA 201.0083 290.4 4 201.0177_123.2 0 613409.5141 459892.1172 360333.616 2165851.997 1652002.114 772126.4872 1373336.653 1625746.166 1493923.894 1935683.841 1514614.876 1685689.941 1749201.007 1134203.514 1955843.641 1701767.796 865214.8157 1091919.055 1107498.293 1520877.066 2077366.928 763414.3905 1167539.521 2037236.562 1552233.903 1141343.526 1504468.116 1662169.599 1541758.762 1656528.398 1318514.739 1578763.955 1196378.851 1441473.183 1683293.818 1149587.845 1458638.323 858210.4992 1234933.185 1211543.11 2052038.145 2074781.326 1847630.281 1826313.869 1328440.933 143826.9609 224773.6929 274089.2375 553815.351 291533.8735 360450.7679 815161.3138 1066631.053 1975697.328 1326411.362 1526945.962 1470344.415 1322141.925 1597323.326 900480.7374 1083245.891 959792.3681 624408.901 1525972.154 1274722.479 888890.5345 1061506.081 1037954.377 1466590.239 798987.089 1344036.846 677179.1998 748466.3879 1355774.889 1719522.871 1554856.776 1014835.047 1503751.014 1894062.281 1391984.639 1399529.347 2546084.991 2408334.09 1473556.188 1862017.752 1456595.743 1467144.761 1148981.55 2198443.858 896318.9088 1283330.184 2022428.952 1706011.227 265482.9404 328597.7049 264998.9448 544968.5261 505010.1448 428325.5412 745044.8977 800835.0495 1731669.789 1050729.001 1213900.912 1296759.401 1302381.464 1412763.036 1286731.91 1772001.357 2443416.744 1421641.129 2118991.37 1455888.328 1221900.546 1771006.326 1693637.415 1254289.373 846208.2122 734884.5239 769570.9531 654857.556 1399316.395 1444631.869 1225265.985 1041919.339 1171941.33 1616023.029 1572647.487 1726765.056 2052859.026 1330585.274 1327704.419 1211159.306 1126944.138 915111.206 1238362.516 1025025.301 546491.508 2038552.624 1547795.987 1705479.514 508272.9385 451150.3765 307514.8456 645402.9239 674432.391 741583.94 719595.3488 671530.379 1602264.675 1214775.47 1225164.026 1088060.067 1106184.873 1950329.848 1528563.986 2301085.383 1051131.439 1272003.494 1714972.103 1740519.023 2212439.65 1773739.432 2717179.586 1416203.411 1710189.609 778064.564 681229.5687 1627379.948 868853.8401 1393210.649 938880.3605 1145996.151 1641685.034 935375.7796 1576410.295 1132612.11 1517623.939 1046850.028 1211924.201 701043.9043 951959.6113 778580.837 1117687.763 1369639.689 1196160.264 755472.4024 697914.218 674439.0677 1264513.946 C00279;C03109;C03394;C03604 D-Erythrose 4-phosphate;D-Threose 4-phosphate;Erythrulose 1-phosphate;L-Erythrulose 1-phosphate;D-Erythrulose 4-phosphate M+H;M+H;M+H;M+H Multiple InChIKey=NGHMDNPXVRFFGS-IUYQGCFVSA-N;NA;NA;NA 201.0177 123.2 3;3;3;3 201.0272_46.3 0 0 0 0 1542839.245 1354445.344 0 0 511365.3535 602586.5022 254689.3456 0 0 557350.3024 1528357.782 0 0 4178636.405 485953.5379 0 3855492.234 0 0 0 1031960.695 1036520.974 391650.2408 2366281.952 0 0 0 0 6446150.203 1513907.098 0 0 0 0 0 0 0 0 841267.6328 366156.1146 828726.0001 637531.4665 0 0 0 0 0 0 752995.745 692713.1178 2676462.501 1147646.943 0 0 0 920106.1744 0 0 0 1559950.219 0 0 0 0 0 0 0 0 769825.2772 763617.3875 0 641819.5138 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 586869.4379 581109.2159 0 0 0 0 0 0 902724.4303 85089.47271 0 900023.7641 0 0 0 0 0 0 0 0 0 0 0 1676298.855 2036045.04 0 0 0 812238.1287 900402.1702 0 0 0 659863.5473 0 1399258.657 0 2248086.76 0 4218721.5 1736471.114 0 3387958.299 0 0 0 2964185.8 261652.9734 906441.5001 102362.8031 0 0 0 0 0 0 638720.855 671285.5895 361817.1227 0 1942125.971 0 918049.3118 1665616.525 0 0 0 0 448604.7485 1782048.727 0 0 0 0 0 516542.4589 539316.5134 0 0 0 0 0 0 0 2253758.333 0 0 0 0 0 0 0 0 705635.3859 636827.6218 0 0 0 0 C14090;C14099 1-Naphthaldehyde;1-Formylnaphthalene;2-Naphthaldehyde;2-Naphthalenecarboxaldehyde M+2Na-H;M+2Na-H Multiple NA;NA 201.0272 46.3 4;4 201.0388_115.6 0 0 0 457914.6319 2326047.542 1272723.239 0 0 2967911.257 2728843.172 1375681.57 693724.1234 2577984.454 2267343.829 1073395.625 3104233.236 1291360.589 0 1977333.688 228343.1109 2385764.697 1926196.87 603845.8357 1301459.241 1208431.494 1481314.205 2515327.378 2124147.708 1479744.345 1643339.92 1386807.264 580309.6822 2771724.372 2459424.564 2086087.575 3787401.911 1779495.679 999466.7837 969794.2388 1525126.072 1032017.462 2056982.194 3263072.555 2462336.613 2677415.888 1722722.474 0 333559.6906 179255.1701 221654.5374 209290.0502 0 636077.7251 742254.3372 960578.2504 1048315.677 1246618.526 1352618.559 1101603.356 1830054.653 989701.7986 1155788.078 2447232.115 935607.9856 2303359.732 1917183.222 1163116.385 1700269.324 5388677.481 1355281.397 0 1402582.144 306224.8008 424395.1882 1027292.774 3454503.32 1569387.316 899055.2655 1701378.054 1828841.652 1673906.597 1802083.325 1845561.677 1782622.913 1790071.734 3695688.763 2145740.356 1653516.655 962948.1868 635550.0828 1251527.119 2026572.845 1438283.143 1754138.614 0 0 307129.4427 308250.887 0 0 489517.2039 386329.9383 1400358.571 1668296.319 1616732.74 967732.8333 1173289.247 944560.7904 1619843.255 3527373.222 2347536.517 1214373.768 1846533.097 1301260.7 1381728.869 1482513.779 1149264.263 1432688.043 1214146.699 1085162.975 498830.8625 569216.1515 1421794.917 881735.0971 2624973.013 3689838.461 798266.1309 2628139.104 4564914.502 4339105.985 2490249.587 2014421.525 4609775.481 1391603.522 3253485.399 1178483.935 1285439.311 1324164.172 1576889.229 1381090.117 1240732.891 1148231.956 0 0 0 0 0 0 418031.2095 358185.9771 1399349.432 741059.6711 1149903.427 457068.1468 2395519.118 1162459.951 1269709.172 2363465.047 1372793.533 2527030.118 2471032.622 3060529.595 1960988.373 2072215.378 2243834.069 2190411.712 964250.901 442901.3906 443566.406 1766994.232 2504848.716 1316379.632 1048809.394 2517540.623 1576763.725 1528360.779 2578933.319 1329078.514 3498659.669 1395994.817 2268950.81 993625.6281 1251512.119 3706093.398 3131952.906 1853478.644 1558128.525 0 176443.1347 0 141424.597 C01036;C01061;C04642;C04783;C05592;C06318;C18314 4-Maleylacetoacetate;4-Maleylacetoacetic acid;4-Fumarylacetoacetate;4-Fumarylacetoacetic acid;Fumarylacetoacetate;2-Hydroxy-5-carboxymethylmuconate semialdehyde;5-Carboxymethyl-2-hydroxymuconate semialdehyde;5-Carboxymethyl-2-hydroxymuconic semialdehyde;cis-45-Dihydroxycyclohexa-1(6)2-diene-12-dicarboxylate;Phthalate-45-cis-dihydrodiol;3-Carboxymethylmuconate;(3S4R)-34-Dihydroxycyclohexa-15-diene-14-dicarboxylate;(1R6S)-Dihydroxycyclohexa-24-diene-14-dicarboxylate;Terephthalate-12-cis-dihydrodiol;cis-45-Dihydroxycyclohexa-1(6)2-diene-14-dicarboxylate;Phthalate 34-cis-dihydrodiol M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=GACSIVHAIFQKTC-UPHRSURJSA-N;InChIKey=GACSIVHAIFQKTC-OWOJBTEDSA-N;NA;NA;NA;NA;NA 201.0388 115.6 3;3;3;3;3;3;3 201.0441_94.5 1111400.935 498180.7968 0 593550.8505 794372.9303 488980.1177 330931.6066 188310.6124 488282.2295 432867.951 364196.0297 2394618.606 1456810.658 683099.9582 530995.5007 1141197.691 743154.635 265005.7358 207795.0931 470900.0672 271008.412 752679.9717 692661.3059 714438.489 535367.0725 1826648.423 839682.3457 230106.8585 1149711.649 669053.9808 1132453.431 330201.8947 598610.2609 1302589.925 268317.0758 1208040.867 719713.4073 476106.0342 245253.8244 576943.065 627288.1627 541041.7411 553102.087 291492.5477 2720133.769 1184817.938 514221.0595 424534.0491 850648.9612 1730224.081 564193.8098 572193.5668 343154.1618 498200.6722 715158.0701 340190.8977 749283.5517 435752.4686 319132.925 1611700.276 390198.8834 288262.5985 519954.3678 563101.4361 439222.6347 377094.2017 417239.1435 653361.2355 1116524.694 1302240.882 586619.1504 733853.4575 374254.2838 315827.5021 596615.2561 780222.7324 613868.9299 538133.1376 381797.4067 509447.5584 722000.8235 578384.1064 539091.6046 1112957.794 458170.2057 3680100.858 677389.231 694718.0953 371039.2584 797110.592 375837.9298 771693.2628 565482.1855 500624.5082 623837.5785 1017539.423 2072888.507 1409376.131 1093687.039 1030773.228 217306.651 198737.8493 553532.4546 278231.5193 2351970.481 305095.744 469908.3382 380511.7048 398633.4967 985669.809 739175.8961 166483.1379 604871.7241 540385.5308 692915.0854 400412.1187 581887.1306 532288.8138 684868.9081 410691.1479 229685.4336 180891.6717 767656.7645 571141.3152 591047.3795 1395817.983 334120.6209 539590.0793 2310070.213 2258260.391 537898.7246 1133524.909 888905.9887 284835.9015 2125775.021 297268.049 931100.0771 474304.3536 374766.8121 223596.8078 714882.9198 502012.0582 994261.8782 1072249.401 1837683.138 1602145.61 1259873.405 1281585.48 162673.9444 165530.9325 167728.0757 138479.1376 280406.7576 150299.4505 423337.4453 543337.2285 483452.0524 1550772.656 1094142.969 1065713.11 521967.2675 829210.057 246614.2736 195980.5963 597712.1823 1031163.615 514915.8675 200387.6289 184928.3784 379298.1532 291727.1991 486303.1293 158095.3003 967405.8216 1197666.579 897578.2675 547137.8023 449051.0776 1231735.23 555189.6839 988335.7629 605364.4993 482945.5309 896473.2305 939965.7305 539402.9124 551652.1613 1406948.628 1441413.149 1699764.976 2908192.272 C09212;C14426;C16281 11-Hydroxycanthin-6-one;Acephate;OS-Dimethylacetylphosphoroamidothioate;Thiobenzamide M+H-2H2O;M+NH4;M+ACN+Na Multiple NA;NA;NA 201.0441 94.5 4;4;4 201.045_34.3 5800861.495 0 741608.3129 1416536.757 0 0 0 0 12207542.7 947924.08 0 0 0 0 0 311284.377 0 0 0 319402.758 0 0 0 0 0 0 4680685.515 0 0 0 712888.6484 591641.1937 0 0 0 0 654949.2245 0 0 1133452.489 786983.9324 0 0 0 0 0 876579.1696 1783747.876 0 0 2479555.274 2491468.375 0 0 0 0 783246.6179 0 0 0 5840585.721 0 1225339.736 0 617884.8391 0 999807.7965 4878776.047 0 404011.8932 1231708.456 0 0 0 0 4831743.802 0 0 0 0 0 2058241.431 0 0 0 9870174.88 696808.5096 839713.6922 0 0 0 0 0 0 1738067.413 3839344.511 0 0 439072.0061 587474.5118 300096.4104 0 222833.3059 205348.7438 730489.6622 699763.4168 0 0 0 13341653.37 0 0 0 0 0 0 694876.2335 1085570.628 3011614.828 187592.0466 867075.6789 516468.7364 0 0 0 841560.1009 0 4908330.896 278079.3726 0 0 0 207378.8797 185100.6574 2825704.455 0 0 0 0 0 0 0 936398.3312 599459.4019 187412.695 180521.2093 1321577.523 1365806.882 214678.5699 0 0 450641.6574 0 0 221104.7753 743282.4228 0 0 284778.1593 763654.2821 242721.9921 0 0 202115.3926 0 444055.2993 0 440400.8491 183486.5081 0 187805.9941 1160849.733 0 195163.7441 0 0 173185.4107 172956.7757 191496.6177 0 819322.3487 0 181893.947 9830462.378 225616.5682 0 291934.9455 1354908.458 1094721.808 199077.7468 8977464.236 C09212;C12382;C14426;C16281;C20505 11-Hydroxycanthin-6-one;4-Demethylpremithramycinone;Acephate;OS-Dimethylacetylphosphoroamidothioate;Thiobenzamide;Versiconal hemiacetal acetate M+H-2H2O;M+2H;M+NH4;M+ACN+Na;M+2H Multiple NA;NA;NA;NA;NA 201.045 34.3 4;4;4;4;4 201.0624_108.5 0 0 0 0 819215.3054 944825.5585 0 0 1427117.891 0 0 3199421.685 0 920954.19 0 0 0 0 0 0 0 1157015.646 549765.8194 0 657339.5425 1032018.267 1540778.729 1104525.748 775488.1812 525893.1432 1372533.606 0 1052914.95 2943185.831 1152178.472 1363085.49 906767.631 933827.8205 2252509.574 944467.9032 990685.6467 1093534.549 1661221.397 1242210.193 1059490.382 898060.1076 0 0 0 0 0 0 0 727491.0296 7444198.905 0 0 0 0 1265077.428 0 0 0 0 0 0 0 0 971832.524 0 0 0 677486.8706 0 0 1300742.523 1154748.151 0 0 1283500.254 0 1168494.768 1626104.6 1907763.078 1039918.728 0 0 1278002.245 0 1195753.167 958387.1652 1003026.924 1128010.804 1348150.729 0 722042.3586 0 0 0 0 0 0 3471154.356 0 0 1217251.073 472193.693 0 0 0 1633904.668 0 3535097.076 1350775.027 1841043.724 932101.289 2533766.286 808510.4071 398213.6253 976668.7642 0 0 1083902.383 803372.0168 2672990.516 1108778.979 1820170.116 2118232.853 4059435.884 3434609.7 2154740.612 1432021.513 791774.1419 0 2298805.645 527870.9521 1190818.362 0 0 149620.5287 1797882.368 1414688.069 0 0 0 0 0 0 0 0 1593127.205 0 361692.0933 0 1026727.591 1271114.75 0 512417.6494 0 1534303.456 2139894.822 3220959.985 1193269.215 1754767.493 3003369.907 1507585.282 0 0 0 1825560.518 1842463.395 617713.6127 0 777998.1069 2030970.551 1062866.879 2212207.065 701218.3391 2742452.662 1511655.467 1734775.681 1663996.683 846332.0476 0 1205686.681 1725937.424 1472376.041 0 0 0 0 C03725;C05146;C07428;C14713 S-Acetylphosphopantetheine;Hydantoin;Glycolylurea;Phenacemide;24-Dinitroaniline;1-Amino-24-dinitrobenzene M+2H;2M+H;M+Na;M+NH4 Multiple NA;NA;InChIKey=XPFRXWCVYUEORT-UHFFFAOYSA-N;NA 201.0624 108.5 4;4;4;4 201.0733_19 167833.1248 4782410.85 3018681.946 3097490.751 91524.24866 125451.5115 0 88048.3567 112357.6804 743649.5956 1856224.68 86400.96136 93218.09361 97128.73301 95723.63239 658452.4044 242094.304 106605.4967 504239.9693 91818.86443 103190.9287 656943.0532 229187.3151 836648.4941 89357.03524 98254.61408 446808.9442 2513711.565 145491.6466 136954.835 1091097.616 848684.4224 102229.3174 100593.143 0 121969.3567 0 73613.2279 90878.65131 67754.31452 112341.7623 1544312.436 108962.1619 125191.0806 131761.0905 90626.83181 3463260.532 2208300.178 4096553.955 5129877.781 2294266.451 2459483.112 183555.327 140477.9852 978421.8366 372598.1507 248666.7044 175287.4954 161293.7056 120897.8561 109950.8239 643642.7033 99384.92299 281288.8531 1118238.449 1822870.656 153978.3494 116636.3089 148156.6677 459362.7852 1536976.443 1582129.028 261518.6873 845142.9809 1078023.998 190570.8201 1262270.775 200355.4198 1184300.716 233518.0625 297719.4497 120365.1186 1191346.177 206412.2675 162463.7184 165059.7117 933203.6729 154593.2363 151061.3385 671028.7937 134589.6673 158113.6755 170701.9339 145324.098 597754.2988 144822.0344 5164930.214 5037251.758 147482.7618 140928.7997 181571.1106 169533.5084 864688.8984 143858.6889 186745.8986 165789.7284 872854.7984 2374363.276 2397789.089 222900.9548 823596.1212 255194.0887 814107.1843 1521223.893 159219.9227 152206.8879 406853.1673 1673232.704 71433.17274 1318352.486 688627.9638 689462.3925 75097.53919 0 618716.1005 72305.1566 1029999.669 86408.68377 1162901.51 128521.3183 175052.9432 1908949.227 61457.97472 0 82874.58679 96841.5853 120670.334 97287.55282 124618.7113 976703.8118 233558.796 360747.1675 158237.6206 141507.9707 5578200.187 4591003.642 61414.75949 41171.77062 0 45478.87528 1965007.82 0 17257.86887 47511.23451 1191878.408 933435.0486 110493.0684 95260.73749 0 826667.6758 2399573.435 1596393.51 0 0 0 1321573.634 0 84718.37773 57532.55033 1600784.097 1379265 1208492.705 1434426.569 0 1508418.647 0 1860923.392 1470701.591 0 0 0 0 1419229.358 129213.6111 2216829.604 48414.56925 38042.62829 0 0 4721361.735 93870.1355 - - - - - 201.0733 19 4 201.0874_22.5 405931.6529 213502.2307 0 0 1104014.339 0 0 0 0 0 0 3067823.404 8390742.299 283364.6095 178137.5717 17930.33425 1529661.181 0 0 0 0 0 1043884.572 1005737.692 0 0 0 0 0 0 0 0 0 930925.3552 0 0 5635157.166 0 0 0 0 1307152.887 0 0 0 0 0 0 0 0 81422.93546 959944.1339 0 0 0 175216.5562 993905.8098 0 0 3936261.993 116480.2939 0 0 698239.4671 367309.6453 0 285465.0447 2298906.103 95544.11685 2130494.905 0 0 0 0 756198.403 67157.72571 0 228016.7161 0 0 68600.5699 92856.22743 940220.569 0 0 9485601.635 77894.77387 0 0 70663.05614 0 0 0 67144.06968 1728044.863 68872.83686 0 0 0 0 0 0 0 0 8019162.125 0 0 0 0 3571457.902 0 0 0 0 0 0 0 0 0 0 0 0 0 1517741.183 2668129.898 0 0 0 2956666.002 2210207.319 0 2032157.596 2019724.163 0 1623808.45 0 0 0 0 0 0 0 1631157.967 887624.7279 0 0 0 758827.6473 0 0 0 0 0 0 0 0 0 0 2553247.634 4617899.603 0 0 0 0 0 0 0 0 0 0 2320423.048 0 0 2055913.572 0 0 0 1382570.896 0 0 3646509.524 0 0 0 0 0 0 0 1545636.484 0 0 C06659;C17360 Dihydroclavaminic acid;Dihydroclavaminate;Alanylclavam M+H;M+H Multiple NA;NA 201.0874 22.5 3;3 201.11_95 620693.4438 674562.9423 742355.9173 448975.2765 495474.5086 670722.5159 240905.0165 493057.1927 700813.0866 0 1001826.102 242285.7295 786874.6266 1009308.772 0 1097141.312 826807.1733 951404.9355 1148127.122 718086.4602 403839.3382 679282.2134 399693.2553 758714.7863 481528.6829 380323.1765 0 526273.5123 1169462.276 1444404.433 1172632.23 0 995948.6232 799752.9551 0 1289194.512 0 741595.0626 591461.505 914690.985 1208653.359 1401740.862 1109828.687 500878.3846 645752.3493 738287.7275 851661.9792 921648.122 837493.813 151922.2911 624023.5718 506679.3561 347921.8707 667472.6266 494357.0983 1150689.982 496983.8965 747076.3911 782758.7205 746764.3389 1065228.703 992331.2488 657982.3339 1636903.437 1319633.012 910613.9343 686506.4894 865641.0189 1216940.36 950447.7498 899732.8085 1038739.671 626737.4005 922102.9498 650670.1194 732649.8489 753387.9206 1047963.246 979988.1433 792547.3326 1068745.992 792149.5735 691728.9798 599130.0431 424363.7485 0 689304.7012 624609.6212 780582.1313 762526.7823 706678.0357 606972.5479 579977.8785 649210.787 912896.9125 436434.5115 569190.0705 251989.5763 649144.9069 675238.2296 604133.157 472726.5581 908345.1671 438321.4184 1119066.696 756896.1392 656389.2888 1063042.242 1064750.069 783373.3824 1125715.73 852359.4724 1464862.058 699965.9199 694038.2857 816755.9562 666769.9813 992452.9047 940809.5792 1029665.081 793495.5091 600448.2888 672542.5807 645562.3476 814425.896 840123.2516 881279.3856 1122993.544 1145384.889 916686.6641 918610.9803 1036259.644 1109130.681 464194.7595 0 575438.8125 771455.0875 274647.6926 1035101.423 751716.4428 82332.34791 420599.9711 937076.1753 854776.4778 626702.9314 255547.3427 997476.2075 558719.5618 501086.1895 489025.9088 672103.5641 938428.3398 673082.0047 901180.6106 859872.7918 831045.375 1150133.757 940509.1114 1140829.303 725036.9095 887566.9864 1171291.031 328054.0531 143759.2814 0 532225.8998 825830.927 560984.7055 488961.5249 790163.2055 1006506.867 813242.2429 350257.0789 1092825.231 1355286.971 0 933266.8948 849264.4012 759294.688 1121695.895 1170159.76 515048.7226 1002747.886 1099995.584 905260.8609 540587.0311 450680.4011 663198.096 668528.9553 551374.591 936539.7446 C16400 246-Triaminotoluene M+ACN+Na Unique NA 201.11 95 4 201.1109_251 1217044.152 595687.9719 344120.9782 515926.7172 889665.7516 737661.4367 291287.469 359674.679 547336.2078 786292.7629 97319.50545 433292.6985 389912.1156 427691.4084 155861.2676 862337.7055 347785.9158 526647.3159 338619.1961 486235.1154 334764.9667 297970.3807 822372.8043 398607.5504 432525.8069 398215.6772 0 397141.1864 537789.9319 1195124.863 470128.1248 0 507533.8578 319784.6518 546889.8808 0 0 779426.5557 617931.7153 746413.27 593289.7343 1014047.062 156303.705 612592.6464 364273.1109 315233.2188 750566.3473 457907.7766 364120.1215 439134.4619 438052.5639 761779.2589 584574.3808 466984.912 263252.6223 575653.3854 722033.3461 535352.383 568028.0502 358347.1265 421784.2293 753610.8687 968423.2864 932471.2373 963333.6121 625260.9372 573485.3773 666408.5639 431741.6926 189722.6684 344830.9226 675883.8966 121024.5506 657567.4472 481829.1185 469327.7206 620900.5512 557832.455 470671.0673 888356.5143 757596.9829 876414.1171 233941.7904 226801.143 386726.1902 0 739065.4176 678097.3348 487275.0129 556370.5688 328702.0374 644182.4191 688781.2282 468463.0446 512689.6881 176275.6628 232438.0845 565139.5899 368248.6989 560632.988 387430.9376 468351.9149 214565.3522 448655.8153 444863.423 735464.8738 571829.7444 842618.018 538700.6687 934584.1557 265869.0511 545941.3375 1317087.689 648782.1789 935269.8965 724031.8268 437464.7527 472691.263 123666.6145 336966.8887 521271.7487 534612.5573 399065.7569 541217.6614 599414.1766 438363.2973 412493.0393 566757.6821 629724.1351 395901.1003 443809.0119 282936.774 1103873.177 809323.4678 0 649143.0203 239575.6764 727381.8861 476114.9851 461974.5607 646238.4968 390716.2305 1064900.181 252899.0479 535616.7922 626348.1261 626369.5654 481982.0337 595641.1521 778851.3631 333212.1519 489878.258 460927.8579 537380.6066 474072.3643 301383.4271 760958.2207 715418.8452 571721.0066 730347.5422 326362.8222 372545.3785 405170.9933 352195.4311 0 581228.0898 483343.2512 547346.2741 704135.2023 802387.0537 428217.2124 581023.8709 368990.8057 553411.4319 184842.3503 0 271666.2974 321910.7034 271601.2525 328749.8585 403768.7139 577491.8276 1311657.188 664685.6944 536962.7208 889888.7025 510641.7307 479112.7935 500943.5101 469857.1686 575967.4529 C16400;C17648 246-Triaminotoluene;Cinncassiol B M+ACN+Na;M+2H Multiple NA;NA 201.1109 251 4;4 201.1115_11.5 487313.9091 267780.696 179177.1993 0 1678499.813 515497.0301 359166.3183 414578.5544 173226.9594 249719.4369 292666.1522 159684.7747 349636.7546 324599.3468 191943.8038 140092.4066 184296.5612 151633.8419 140514.1117 245442.8586 278975.9321 292582.5004 164691.3477 152038.3153 934602.6445 737388.784 0 149609.2815 207234.9994 315502.9237 189835.1217 863653.7404 176004.8555 241111.2957 435832.6787 0 4382496.158 260499.234 125219.3131 122666.8382 109151.1275 157299.2899 0 230851.2674 785355.0743 1432097.469 95831.54422 114361.1905 0 304676.3775 298738.4928 306770.359 317033.8304 297002.7998 329927.3163 322953.2875 290731.5855 321578.6821 330145.1818 333103.6274 315331.7269 256315.3668 368488.8112 427581.9141 277683.681 358777.9344 402127.572 278298.7895 304486.5033 311237.3016 318944.4689 647787.2589 276631.6752 257903.8723 245130.5156 262189.5713 269307.7553 305431.909 412709.211 380853.4951 341252.5905 295744.7082 292879.8001 263379.0844 309498.5763 3788002.002 229481.7541 335940.8941 273961.5398 233183.8349 237807.0622 206148.4516 572538.2857 244418.3706 210216.5185 288726.2432 247441.6627 226504.7137 222140.9833 61474.47687 123847.9978 273495.5794 560561.3105 402803.6843 0 1071234.469 333599.7747 489881.5057 0 442717.6322 316419.5338 158108.4468 0 346327.7316 198517.9129 377283.2685 253074.6551 2088740.724 0 251627.7311 136145.4852 141766.4597 326517.9372 0 1027372.501 279636.9437 81885.01529 244947.3918 242040.9713 653646.0256 936226.1283 365698.5838 0 366721.3246 506245.0846 199658.7253 283905.5608 1010736.428 572743.1862 423898.6008 820602.8525 606665.8192 278873.5778 329272.3951 440415.5089 183387.9676 113992.3219 117126.1323 58893.54531 0 220854.7503 252918.499 311900.0565 231047.7476 168012.0129 174032.1743 459038.541 287330.07 2919214.102 389324.9505 502741.505 412569.1526 292261.5112 186393.4845 471355.2273 0 308503.0669 116974.7662 433267.2605 211426.4433 180447.3581 159882.8681 1370595.536 362769.2032 256931.0947 0 241046.0227 191658.5902 203941.8087 215679.9063 252912.1603 0 413127.4576 333298.2009 107555.3333 869530.1819 1068358.283 249083.8914 149030.655 397030.9294 253459.0559 C02009;C16400;C17648;C19186 Benzimidazole;246-Triaminotoluene;Cinncassiol B;2-Amino-9H-pyrido23-bindole;2-Amino-alpha-carboline;A-alpha-C M+2ACN+H;M+ACN+Na;M+2H;M+NH4 Multiple NA;NA;NA;InChIKey=FJTNLJLPLJDTRM-UHFFFAOYSA-N 201.1115 11.5 4;4;4;4 201.1485_11.4 1587605.672 149329.7743 127650.6257 148324.4686 109581.6932 0 0 0 0 0 0 98974.60753 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100119.5102 115482.1298 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 105812.2639 79101.18973 94938.95798 103892.5721 204647.3495 208909.4537 0 244410.635 239608.8412 0 0 407652.5759 0 0 0 0 0 0 0 252852.3028 0 0 0 0 0 0 0 241799.3458 198390.4142 0 0 0 410331.9757 0 0 0 0 0 0 0 0 134807.484 0 1556720.271 0 0 0 0 373330.0535 335170.252 139423.994 0 148241.4259 116530.9382 77866.97545 169799.5795 66170.47303 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155836.4698 79197.9614 1772069.903 521033.3499 2403642.855 26063.60387 0 69257.66817 0 0 0 0 0 0 0 180502.8446 0 0 0 0 0 0 0 0 0 82511.25494 0 0 0 115509.1974 0 0 0 0 0 0 0 0 0 0 0 0 0 36643.33769 0 44833.61263 0 0 0 - - - - - 201.1485 11.4 4 201.1598_44.3 1197286.191 0 0 1870341.102 4792983.249 4923684.772 17845018.86 11806324.59 18839427.42 9411333.352 10630745.54 6898504.987 11593343.16 10536247.6 10908009.36 6362951.851 15103735.6 7639065.201 5095662.679 6026484.618 8225946.224 4381000.574 3188049.293 7867885.243 6787755.326 4071476.021 23988645.16 8908641.895 6431535.335 22328243.18 6279464.602 20278725.38 24660120.13 7059948.161 10213532.01 24458719.83 24822601.34 13212740.89 5767353.106 3991936.707 7732506.946 12250765.65 12837012.67 8076470.388 4376421.898 5688846.011 1719675.545 0 0 0 3124108.925 0 2678390.824 3192776.284 10504859.49 3239334.732 3008489.14 9273691.796 12405224.26 18503530 4581355.067 8722018.21 10366232.13 8046259.416 3356189.641 10085706.59 8737924.712 6442018.197 13536415.1 10758723.3 5139731.414 24893155.11 3171041.653 3189955.001 17477177.72 8297259.783 12242594.92 11052033.44 20950091.65 14563375.29 15747006.28 14256987.01 22860365.78 15418133.64 8459064.131 16269355.63 0 20009576.72 13750783.31 23474294.72 7154150.299 16443296.89 3507626.83 4673059.943 1210194.435 3789156.814 2075686.343 1062597.859 2556341.999 3036568.492 4244377.633 4183957.493 8900395.349 15464231.76 14446218.85 4055930.04 13514305.52 7530832.619 6606438.025 35465778.48 6531741.74 4926978.941 20907974.38 9444733.299 7700739.947 9802614.568 9137731.582 8997794.026 7203600.336 6826710.836 4395722.907 4111747.558 9140107.414 14739866.14 15540324.68 9449300.238 5560585.196 7295308.574 18057020.32 12875495.74 7925113.94 9769691.743 16726888.69 22364102.14 31086106.54 8415474.347 9286936.271 7451040.801 2928906.753 7347586.343 5763407.138 5469100.838 2569420.125 3267731.478 0 0 3309933.829 3271505.975 5577180.935 6385268.787 10092761.89 11745551.67 11949541.41 16629393.9 8684577.431 10970779.48 11248954.56 5636934.282 11545860.95 14549527.42 10956561.91 11519515.53 5289766.528 8601983.76 6369701.953 15642892.53 7518005.431 5474252.592 6046432.894 12634424.31 8394893.651 5601332.58 6078937.671 10782449.71 7250084.347 49727389.28 9587675.397 5662316.188 8554294.451 7613635.275 11870064.49 9854027.898 10015603.5 8004320.084 12841543.45 6877662.312 7121755.701 4244029.501 4599898.481 3555051.669 4022502.79 C19355 2-Butoxyethanol M+2ACN+H Unique InChIKey=POAOYUHQDCAZBD-UHFFFAOYSA-N 201.1598 44.3 4 201.2326_10.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 119892.5982 220965.2232 260105.658 360986.2632 0 0 0 0 0 0 241004.694 0 219762.2072 0 0 53977.34527 0 239584.2097 0 0 0 263195.7126 197257.3248 218479.7613 0 0 0 204914.2133 0 0 0 177990.5605 206392.5349 230045.6807 254133.7631 0 372988.6615 302106.3405 67544.43559 87141.25813 0 0 173818.5626 0 144668.559 96271.84128 58562.68711 0 103428.377 85770.11504 104597.3413 0 77512.27482 185696.2731 0 54155.31164 0 0 0 0 0 131678.3489 0 0 190987.0545 174107.4256 0 419379.5541 316668.9879 337955.91 322960.2892 211048.864 186450.5527 286450.4475 0 0 248112.0696 0 182700.8019 0 164393.1153 214599.7286 0 0 0 176948.6584 159983.1161 0 0 111950.046 0 372855.7198 98863.46292 210774.2115 0 81280.00955 81635.46445 0 90241.53173 0 0 80049.56969 0 85769.43222 89856.95741 0 0 0 0 0 79083.43187 0 651081.8117 0 0 0 104308.6864 0 0 0 0 0 0 0 0 77823.7901 0 73101.74203 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 201.2326 10.7 4 201.4976_191.6 0 0 342776.5312 915477.053 1367921.019 1361074.07 520097.3318 289728.0079 548368.2094 624078.3554 830768.5197 495485.7238 612907.3726 792191.0368 509313.9238 389890.3166 349496.0773 476076.3253 378003.3632 433067.7963 701689.5799 849305.5685 1046175.742 367777.4004 845394.2527 1272429.231 681338.2276 369150.4697 581572.999 397017.5214 233273.9477 583912.8587 492654.9566 432602.0321 644501.7648 438300.9749 509137.3075 625298.7252 475420.1465 602855.2666 494738.1707 562506.1012 450809.4584 416496.524 763564.7802 726290.4561 164153.4919 1487412.237 0 567805.4423 1079877.135 808153.7224 527480.3201 500253.6719 745979.1367 932283.4084 670150.0471 831811.3281 611094.2452 521209.3071 433279.4618 552483.2671 888300.1953 0 340659.3169 559123.6428 361734.1013 650049.7781 459295.3865 1072700.797 1117076.784 281109.3591 365183.9946 314255.0075 277644.8335 464146.6422 0 0 828177.6941 0 1236440.082 1410490.167 491130.8112 396114.3031 461009.2543 0 0 875784.7166 392177.3612 505699.4196 477579.7792 673913.073 335707.3069 439035.6247 314720.7347 467469.652 0 506791.9513 443158.942 334231.8779 523980.9771 393482.3664 577513.6558 0 476039.062 1121266.163 0 0 617555.8338 0 0 574093.967 0 545557.4435 1872013.952 368522.8203 0 0 0 580247.1784 0 365748.3477 462588.9325 423216.5696 0 0 497407.1608 0 0 0 0 0 0 0 0 0 464373.5143 944357.8628 485488.5333 355394.2136 501850.6002 0 0 0 0 513349.0784 0 0 296500.3536 655863.6694 352441.245 467017.2106 251091.9069 0 637003.3079 447477.7146 0 0 0 0 0 0 0 0 0 518692.7333 0 0 949510.3062 0 0 0 0 0 0 526129.6802 0 491543.9376 0 0 0 737767.44 0 489404.3122 0 0 559961.2896 0 0 0 303704.7326 - - - - - 201.4976 191.6 4 201.9142_73 575638.4655 0 0 0 748481.2531 1039307.089 1178409.599 1385156.41 1049298.672 1127394.161 494135.9524 1024117.824 694335.1101 1098654.947 566938.2398 693524.1351 1326535.485 1488776.985 1407198.801 843321.2798 1165187.452 1403797.979 0 1361282.425 1494054.679 436126.9016 1285339.2 2400226.568 2603926.098 1903167.486 645835.7093 1088669.566 1084074.765 1471567.57 1187803.883 0 590651.5803 634546.5664 396168.9429 642433.3362 737477.4246 962294.5552 880976.2559 1045668.358 0 279442.5177 0 0 0 0 0 0 910344.5698 0 662817.7788 0 834110.0183 826372.762 841784.8062 0 0 643339.8556 1715387.02 605971.0691 2452090.156 0 905760.6104 0 0 629589.1091 0 357057.7509 0 0 1022870.554 874424.5526 1033393.766 0 0 0 0 1864149.664 0 0 0 2950806.741 2003115.404 1925419.635 357471.9436 772188.6553 732672.8566 0 0 529777.7106 0 0 0 0 0 0 0 0 746879.4079 271990.69 956511.859 317341.4811 0 0 424169.576 0 0 0 0 0 0 266757.5697 910568.7967 0 2059192.995 0 0 0 0 1138414.453 1250968.176 1492320.425 0 0 1841395.386 1941553.151 0 0 0 1404719.665 2110707.153 0 0 0 2089317.794 1099460.965 0 0 0 0 0 0 0 0 0 0 1432256.307 0 0 0 620101.9593 1036061.02 0 0 0 1171400.005 2822791.069 774171.907 0 0 0 0 0 0 0 0 0 0 0 900933.0289 0 1485170.995 0 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1129375.951 289571.8099 182247.646 899397.5479 543087.3694 475952.1106 563591.4362 2611672.57 1002006.796 1400929.624 691394.1386 883139.4581 404554.1943 0 526605.9063 2579003.8 399013.668 358925.716 582525.7984 1554190.057 555180.2738 235757.428 368317.835 0 0 0 0 0 0 222399.6896 271575.1123 1497433.97 365206.0208 278464.1776 324990.8189 747224.7485 263327.8285 0 0 566195.5458 261342.8382 1523412.132 615102.899 0 0 0 0 315035.8691 302622.9778 269230.7813 244046.9346 471814.6811 1351263.686 279847.2882 950065.2291 1112006.452 2277768.77 1907966.35 1642965.993 769868.6373 1824756.959 718118.7907 235613.917 321490.9172 1008165.768 234081.4534 472983.9745 400596.292 0 0 0 1097892.596 - - - - - 201.9177 79.7 4 201.9338_61.1 0 55114974.51 7673619.87 7174893.813 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5743804.659 6105922.291 54964251.22 60205992.87 8501817.475 8518349.175 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6550226.365 6257292.472 55425622.45 59428919.16 7072306.189 7046690.563 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6400682.764 6018738.616 58202446.55 58796712.97 9892615.268 8707353.947 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6267897.459 0 0 0 0 0 0 0 0 0 0 8176193.546 7636679.204 61938061.49 8012100.637 - - - - - 201.9338 61.1 4 201.9558_260.9 913892.3759 0 0 0 434047.4152 717936.4196 920436.582 365305.0993 161605.8969 389976.1472 629492.8746 551974.8635 509026.4692 623630.6308 276158.3872 276660.4753 524392.1922 523244.9453 754557.8949 529965.8573 584929.3897 133190.2712 186088.9055 237808.3641 221080.7882 530314.3941 419576.4326 469037.7135 792712.6886 437578.971 304731.0982 291090.6327 417181.2775 613243.7447 644860.1818 799019.0123 450328.1083 370847.8103 590152.3243 613352.9367 493414.8206 385352.306 748540.6374 412132.8551 577842.3922 577332.0173 0 0 0 0 0 0 764874.4157 405236.3141 424362.8499 685774.0453 215726.4901 635930.8957 283674.0769 560778.5142 563257.2014 408427.1237 501134.0994 1382994.831 1180759.534 723757.5237 400458.7932 599427.1887 449473.9065 542806.817 628560.0825 583678.2333 477158.6248 382734.0673 411418.2623 475472.265 293621.3563 724525.1726 511116.9007 298921.2374 322808.094 376253.3604 622639.5013 452129.4557 408824.4091 637208.0048 456414.5297 571333.7805 453404.8822 550766.9214 643796.7733 335276.6869 430985.2708 567075.6285 338838.2339 113480.3641 0 0 214659.8075 0 828007.4794 542231.2874 690984.8179 656383.5168 453657.0491 460998.8624 666916.2132 769212.145 514930.776 453328.8601 517466.6958 397412.9594 633486.2071 409898.5216 662074.9546 434963.0101 175162.3138 506282.3368 583804.2462 628271.4921 1086249.75 430908.0375 452018.462 311950.1504 450765.1197 602961.805 570932.9677 355863.1059 795635.1283 603355.5374 147020.5823 559173.0992 515948.8219 283710.3395 786997.5344 510807.1949 196138.1148 591662.8628 240106.9473 613563.3457 607651.9364 412880.0428 349436.7795 358894.6099 0 0 0 0 310186.9334 539330.0643 476856.497 218293.7227 372256.5349 532048.4494 525455.5168 332565.5773 593758.7155 626542.2117 594666.6682 379450.6533 847146.671 242802.2716 692465.5406 1055754.583 1305413.528 559533.9966 334519.7837 345772.6112 551270.5156 464956.9715 469257.0017 281566.0484 459922.3941 355546.1126 355095.9289 583579.6607 769656.515 401073.5814 586116.7068 761083.621 330645.5934 274045.935 527876.4888 476390.0842 431756.9849 475638.9549 439033.3077 209201.4945 0 0 376762.2524 - - - - - 201.9558 260.9 4 201.9726_280.3 698353.5247 0 0 426060.3459 187611.865 382444.0288 1174337.837 937708.9046 565879.7125 964375.9012 596720.5809 1134605.14 741530.9048 934326.379 725117.4543 1222642.538 1216422.666 989427.8945 1031321.87 635183.838 558956.6657 617061.4632 810653.76 842446.4344 541093.8744 909028.7672 806280.8194 924716.315 1033135.942 1116995.087 1423918.833 642031.8574 468878.4712 760392.8733 861241.3165 668480.0701 767990.0703 773569.1977 837289.8147 742579.9176 858892.7435 549739.8104 855687.9284 985140.1126 622042.289 460376.2919 0 0 32819.76353 878489.2846 968674.6834 843021.3214 570447.3447 695373.5619 1108695.791 1305296.745 1544342.262 1164670.895 1037196.543 906906.2593 570976.5154 605798.3155 315594.3316 726510.4403 760770.2712 833257.53 814620.915 1305413.061 649555.831 773284.3979 1004009.931 561725.3264 579411.4628 857958.4752 832022.0093 536132.737 601428.6841 902527.4984 807045.4896 743316.0907 714003.4143 872081.7542 792004.1924 833319.2384 1071871.934 575630.8508 708732.6711 855316.6791 762634.0341 406277.2861 787387.7273 631055.1436 889719.8764 567104.9469 476494.3518 601659.1185 0 836661.2696 436048.7813 555564.4483 720849.9616 897233.6099 908216.0437 612109.8452 611642.4423 517058.1184 1229537.475 1077553.02 502125.7477 516761.9689 1338843.455 866765.4592 1071437.705 1117765.753 1203244.917 968257.0007 814983.7399 871334.1302 544850.5796 482016.6992 795709.1203 1057791.076 528443.5913 793647.5674 522766.5626 836531.3929 587596.4829 303263.4718 1094276.846 840435.3558 979228.7072 556918.0009 723126.4431 208320.5502 338283.4364 851148.4583 201394.9431 983955.2224 348525.688 686263.3023 660997.1151 823615.7504 943440.976 875549.9503 0 1176136.759 0 658714.5939 975004.6642 910377.4762 896226.0896 906755.4727 479338.1918 844593.5285 763890.6248 632280.2317 654029.4005 689962.7612 410939.1398 581114.0278 773279.651 572913.4482 0 1052290.598 1113561.207 778093.0833 713120.3212 552472.7636 370224.7793 676178.5703 876514.5773 729746.6441 745394.027 904808.4036 857095.7032 1022118.668 680479.047 601345.5787 745145.7505 831603.375 941901.5062 694750.4712 949070.5828 490462.1711 975407.6475 1191931.952 442846.7682 606921.7342 533251.4669 661873.5953 552791.4969 - - - - - 201.9726 280.3 4 201.9834_290.6 0 0 0 0 0 452423.3182 900600.2469 560871.0862 0 0 544592.7739 708749.6089 400747.5197 542811.6679 0 414327.6668 0 515864.874 685242.7849 748578.0746 445871.1329 417962.135 443789.6256 495132.5862 480000.8096 447588.8182 478839.5081 448118.454 984891.7335 0 420772.2547 358593.3042 506061.5286 352042.8133 361138.6059 409849.3639 354614.9842 453521.32 621982.0509 288987.5915 438521.5892 0 0 0 375172.1387 301483.8976 0 0 0 0 0 0 614736.2897 268364.5428 367768.2486 632884.6744 682215.6341 370876.6681 455050.7319 414293.4062 354585.7009 673520.0086 690742.0457 1028553.932 312793.416 517763.3608 354167.3884 622182.8807 700248.7172 592425.6373 333332.0449 427818.7105 492594.1745 437938.0936 226593.1144 512257.6136 481582.6801 598952.1771 453080.3741 506597.6063 0 763018.0131 0 366355.5095 624679.1788 636078.8813 363850.7507 397309.8427 334164.3411 564480.163 363721.2824 622771.9811 324431.3952 336931.5782 372688.4371 0 0 0 0 0 305581.4847 351369.8336 0 464147.3713 496702.0774 506607.7202 569885.7875 763049.958 598404.9197 0 274139.9182 0 0 530133.4744 745912.8454 0 399284.8421 472789.0672 570151.5707 581116.0153 316093.5071 389711.5267 188245.8629 418611.0243 845862.8964 0 442506.3156 393240.3407 355483.7644 688950.3785 0 678512.7754 415217.0707 473610.4358 838392.2218 420077.3602 440540.3071 469253.5595 383584.3371 667531.0057 446686.0031 401470.171 0 0 0 0 0 0 443496.5571 546902.5574 529557.4399 651809.5429 627499.8222 597298.5446 322873.021 401518.5651 0 0 0 561114.5234 409908.9643 0 0 435715.0708 0 0 717983.072 494856.8063 328987.3459 963443.9411 0 0 0 361292.7223 506575.1292 612799.5261 542983.9183 389802.6419 904133.8297 408610.7501 421790.0638 306177.4105 0 379741.2819 0 307184.6664 430484.0195 0 0 0 357905.6071 C05824 S-Sulfo-L-cysteine M+H Unique InChIKey=NOKPBJYHPHHWAN-REOHCLBHSA-N 201.9834 290.6 3 201.991_23.7 4225381.266 1257386.619 1631266.133 925830.0077 3200372.861 3561126.134 4254598.506 3501310.799 1950770.73 3863412 3584253.343 914134.2398 1376243.516 2969268.376 4174425.218 2093799.338 2255251.01 2484921.592 2497409.654 2003978.585 2045153.176 2968795.286 2024358.489 1851500.985 1779497.814 1611393.16 3469836.493 1152840.174 2366208.748 1069067.15 2254120.762 1742782.478 1415109.822 2349101.144 1612321.961 1139581.083 1424271.85 2082763.472 3120952.31 2157897.405 1814618.273 2696621.85 2856223.692 3383298.329 2115703.922 2491192.261 740165.9241 678546.0338 658691.0102 601321.2861 610591.4702 409997.5815 2030841.463 2897373.799 2402128.272 3738813.353 4308588.98 2879459.411 786371.4518 2432012.298 1259727.365 2884554.715 1435040.724 2588985.4 3403669.455 2347204.125 2555962.315 1673231.885 2723588.528 3535188.475 2521055.795 1326126.593 2645090.987 2108985.946 1726883.465 2787824.987 2355632.19 3097944.334 1776797.939 1072297.376 3260748.622 3610320.285 3653160.771 1675081.892 3373300.489 1266555.906 2842190.01 3167331.964 2205610.352 1295009.382 1850327.478 1664845.034 1947774.771 2951087.198 515515.3008 407309.1182 544368.0848 101660.3678 129234.7006 89776.21081 1787503.099 1754529.399 1539478.076 1404851.422 1022904.324 2763715.554 2870171.075 3181733.769 2218027.206 1270833.633 1896700.932 3952890.929 1689061.372 3066621.004 3269206.65 3256835.078 2693859.586 2260924.143 2118114.789 3535394.715 2412934.056 1811042.585 2754949.325 2447932.217 953905.7556 2454634.977 2955069.745 1691020.281 1135337.112 1366416.825 3416541.08 3261295.005 1275280.289 2436933.611 2451576.166 3406327.888 2718868.154 3379136.409 3814027.142 4670285.258 2891669.612 2986658.414 835960.9971 781807.2692 765952.611 635945.6472 557180.7835 450132.9033 1643463.124 2198929.058 1881520.372 2782433.568 1999165.159 2315937.377 2341199.893 2907523.108 1294998.297 888419.8712 2127835.778 1358126.916 1951280.758 3813130.154 703761.4078 655381.8354 657641.7598 2784325.363 2427443.052 2993417.844 2609945.573 1814968.324 3701037.904 3205608.811 3378926.144 2362495.592 2964406.117 1379652.8 3362610.244 3677639.511 3332509.226 2946735.102 2551683.129 3286248.699 3380811.65 2885374.172 3547562.624 3629918.629 3063638.6 1057991.767 914574.6176 933106.4168 876042.6972 C03360 4-Nitrophenyl phosphate M+H-H2O Unique NA 201.991 23.7 4 201.9934_192.5 0 382272.3182 714256.3779 145840.0153 2394466.54 2411034.234 369217.258 611149.5215 608032.0032 1019123.543 1165433.074 979792.4507 561607.833 1100828.202 411576.3579 892128.9737 648991.9268 189456.3394 504033.6522 718296.132 1029870.302 1426563.663 1508818.951 928092.5497 2242032.958 1906843.225 157920.851 352149.5683 460028.9945 0 543995.8434 426961.4195 527627.5158 662524.3796 705208.0702 366399.4663 340050.6496 521757.7567 362908.5329 713320.1279 343009.037 431425.4472 544182.5509 549707.6017 1016988.839 1406035.329 501302.6591 2273931.689 0 805909.4433 1743376.404 1472992.077 759288.6079 681225.2263 506170.9447 0 637410.8068 0 311691.0181 1037798.424 0 519789.1063 1041852.748 0 516064.8158 0 0 826632.2257 0 0 0 0 0 0 339656.0701 420537.2035 0 0 0 0 0 0 355186.7402 0 0 0 0 0 327774.8744 588307.1111 0 0 624697.8885 326212.4796 432556.3719 616225.8484 0 0 744481.1823 262264.7231 290314.9777 384188.8171 1556581.462 0 300152.71 0 545487.4546 0 857790.6457 0 0 411295.6418 0 564859.9177 0 0 0 584586.8784 304667.8587 249874.0967 0 0 601432.0532 1326075.581 581927.2936 0 0 577372.5983 0 1476460.475 1097202.778 0 0 1041923.36 526550.2893 0 256530.4558 0 0 587446.7571 0 0 0 0 0 0 0 755373.8685 0 430890.5767 1413801.202 0 0 0 455743.9771 0 0 1770267.106 0 0 1075288.104 0 0 0 0 460521.5789 657151.7563 371163.7766 482883.9042 0 1453201.427 0 0 0 0 546838.5282 1190448.796 403590.2433 0 518001.9102 493968.354 0 449882.6343 0 0 0 475414.3287 0 0 0 0 - - - - - 201.9934 192.5 4 202.0038_190.7 0 0 0 0 2125579.517 2026710.458 713460.7602 393839.5262 509022.3064 788877.8284 858453.8443 423048.6888 428382.5585 750995.1942 0 720524.2524 419430.1365 234977.2756 494460.9656 126469.4728 743167.0267 1136450.022 770380.296 469227.659 1511318.39 1582813.572 377697.1415 352359.4723 453935.1301 262495.5046 666413.0774 409838.5344 343116.0705 301801.5011 536158.1978 327887.2646 403172.3352 302123.0418 214639.906 405934.5293 182980.3365 516877.7836 600552.8239 581484.0609 1253000.895 1201475.375 0 0 0 0 522296.8715 526671.6482 567642.6431 560399.565 539356.6374 0 1079343.926 0 888685.6457 685017.2841 1357641.408 1373218.398 598435.2459 419408.2234 536285.8272 0 1516511.213 409805.4856 0 569906.0335 0 0 355702.6421 324264.4305 510645.0201 385739.9642 826192.3382 1223165.813 448416.9842 0 0 699882.1431 534919.588 363193.9936 0 2287435.421 1171017.448 533838.0705 333214.2043 274022.1648 363506.8279 390226.2106 450994.5165 448652.9992 262004.6862 342669.1876 0 0 299553.3909 0 529916.9057 483588.9192 458732.7388 0 907530.4366 570268.8721 406699.9943 0 498674.7157 495535.1789 432150.3085 0 553696.7089 335762.7294 1694746.381 1222797.49 942872.1086 458126.6315 941707.3751 486200.7959 0 0 662507.8365 1095484.812 362722.1188 503623.904 664460.7572 420979.6433 448935.5177 547886.2536 362482.2357 1619051.917 713220.6048 1351444.594 668426.8791 430779.1352 509041.2979 669772.041 407134.7565 575283.2954 432540.8927 438513.8161 0 0 310362.3736 0 0 807749.4622 419015.0906 393080.5697 629605.1488 1163102.112 477213.9003 1616440.852 353320.5147 444271.9109 0 455813.5718 0 923979.165 450801.6777 648612.554 1306083.108 1082586.128 1961656.836 365406.9851 717780.4008 0 810209.9349 511263.1687 607078.4098 513036.8164 433329.2166 529639.8193 602809.7053 526023.65 581799.073 440187.6057 359229.5342 392810.2252 533667.1711 546475.3448 596468.8999 417328.7124 518284.1765 354949.3508 293113.6213 0 247127.6978 0 0 - - - - - 202.0038 190.7 4 202.0063_67 10963402.97 13549743.65 9358520.612 9228570.049 1568954.028 1607481.983 572174.1628 864708.9845 0 3497865.857 856406.7453 2799421.576 888693.3245 2395778.171 1021350.835 1083063.363 1386852.593 1954352.83 775740.965 1412677.769 2292212.369 5459850.597 924496.4163 0 1574817.495 1335708.078 4261567.172 960623.6699 7045207.66 0 0 0 493033.175 655350.518 1345897.902 15215438.69 1718099.285 819080.2606 0 573885.1104 4144972.191 2709997.267 1708033.751 2287828.066 1569877.245 1467444.611 8862174.467 9062219.018 12831923.83 12521151.29 7421561.733 7295169.893 3048592.081 1677893.398 0 5584199.319 0 0 0 276883.621 2576468.979 227402.0117 494275.0655 5264929.813 4335089.468 0 6951322.926 190780.2623 4815911.535 0 0 0 1392129.368 7496895.882 0 11497200.69 0 0 0 0 5684907.327 0 0 0 389244.1394 384114.0933 6208995.345 0 2904642.75 2327203.026 0 0 553964.5183 706564.4353 6961868.715 7315368.141 12025370.79 12731005.74 8183685.268 8205929.281 350415.4768 1794074.26 1057173.394 0 3897553.612 0 0 930917.9578 883334.3983 3739970.749 2033195.402 1161412.678 3276233.552 1003956.809 11175275.32 1432787.023 2276424.753 0 0 781206.2742 725367.1113 317373.6514 4187598.399 4631432.418 3225280.518 642825.9533 0 10700712.19 1224214.842 4140940.615 4525960.943 466492.4613 2635330.699 0 6427873.748 8329869.462 1854946.137 0 842596.8252 0 694760.4585 943598.3441 7928616.04 7700172.067 12096556.1 12335658.08 9206778.185 8623423.996 287206.7733 1291452.516 884824.7944 0 0 0 0 0 0 5431902.96 2268689.738 157071.5682 5742061.254 557279.7939 2012343.877 0 945324.0118 2006554.214 3758374.635 3147017.262 259280.3646 1734686.188 831576.4681 0 0 770694.1309 2431773.061 2425744.876 5535976.108 948197.3155 0 480651.6305 736418.7155 3468492.737 234932.5355 1350358.862 0 826564.0944 868805.5833 9142532.928 8563823.425 12190042.81 10673699.74 - - - - - 202.0063 67 4 202.013_210.4 891260.7229 1724830.81 861377.3721 1362500.761 2635320.945 3276137.197 1530818.354 406407.5534 1486580.171 2373519.959 1804340.394 1419611.362 1312413.113 1442443.119 586933.2924 1312853.393 308237.9115 506270.1703 607566.8089 1201572.725 1697865.475 2688678.005 1019383.837 1095397.055 2258067.789 2601882.169 1143664.128 1097124.794 1290516.432 936762.8602 1063031.029 935886.9416 1294108.597 628330.2959 1474016.285 900026.0318 933652.653 1190310.519 972856.7491 1742904.617 1189265.027 1207694.377 1178277.972 1018107.044 1827519.595 2132673.069 575487.6866 828424.7015 820424.2042 2690771.794 2363683.528 1292513.834 1131320.873 970893.5465 1084586.258 409959.1878 430763.934 593874.6159 1429097.035 1786738.497 1415161.66 1487216.27 1984796.829 804947.8353 2049560.196 1426297.426 779297.2461 1012048.017 967045.3905 1718582.45 875579.7081 623828.3826 1423645.859 1244095.367 1562547.307 1562164.035 840200.65 774087.6585 778722.3387 587748.6277 1198210.852 1394064.919 542012.6077 1252491.922 735919.8906 1075943.574 1463092.864 1075809.61 1390437.008 1578654.251 974991.0107 759578.2847 1607900.055 1625005.141 1182769.184 1302145.577 1103395.176 2221916.296 1924963.203 1122357.17 1475131.035 2418902.454 1056752.305 526849.943 947474.8969 332865.1549 909442.0929 1209990.405 1432487.873 946162.0048 1476553.886 1600884.511 1540982.977 1652063.46 731472.6685 1670542.98 370595.901 1479477.092 1511652.224 1636421.363 1547504.382 1791051.843 1311294.411 1820608.478 1040104.011 1119836.708 867962.1189 1311817.051 803992.739 1328289.807 1495838.564 541595.1397 861551.3366 760522.2297 1041685.178 1081028.225 1172735.267 684549.3587 1219719.85 1712410.794 2576494.56 1062058.854 769530.9752 983646.9976 1164511.475 600294.4098 1377882.32 1842729.223 2156400.093 1407544.266 947727.8788 1691961.616 842824.8581 373052.84 1342011.133 1473914.16 514556.0656 1637663.846 1764033.951 1433667.11 1625577.376 1727146.824 1032376.502 914692.5414 1642556.17 1096003.065 760201.0886 2481860.557 2032768.635 858460.9715 1316562.264 1523503.764 589380.2234 1128962.28 1521382.878 1541210.99 1786669.806 1319531.621 1725544.741 1675108.423 1553683.342 1155047.648 464051.8232 1106657.264 300390.5565 1038944.689 1091855.568 948718.6403 648968.2028 750010.6499 253322.9448 C03727 S-Carboxymethyl-L-cysteine;L-Carbocisteine M+Na Unique NA 202.013 210.4 4 202.0136_277.1 2032305.145 2166333.368 846325.1787 1096775.3 352089.1958 534576.335 645653.6652 708299.9533 367983.9872 483217.3411 392508.1827 567890.7833 688311.627 474735.5342 730303.5741 344634.6282 520883.1622 334836.0997 440981.4933 442937.9546 444411.1839 481652.492 0 519584.719 537131.8669 600643.403 715093.3042 633491.5268 645918.9287 583938.4269 427457.1661 391545.3744 492414.7426 553480.3024 621569.9762 552356.9879 543741.7495 343178.9917 770674.1235 446755.1447 399293.0799 443802.5172 441938.5897 325898.2498 295558.1344 357659.2729 616270.4177 477262.5063 354672.1451 1637958.947 730574.8643 843828.5074 591870.5548 742488.1828 756852.8599 452196.7134 395948.5526 595163.098 428405.0803 850645.1293 782963.1289 1006696.365 366400.985 332857.8816 519956.9253 802463.1525 601810.1704 502882.1898 519169.5225 332881.9467 819409.3585 647023.3889 646474.2671 481539.3629 567669.4503 449279.0023 403525.0483 545838.3936 669574.9401 484869.827 537883.4195 552400.8735 705992.7291 666221.8695 778225.9504 589541.3448 572632.6949 619009.4246 749441.5383 239894.035 636011.0532 688794.2042 627778.9658 391093.9656 960213.895 306300.5851 153018.8411 1087964.59 773546.6626 401173.4827 813992.2195 781752.5849 597507.9055 717410.4874 443343.4829 606603.0537 633281.2629 740194.8385 829818.8144 335846.8083 484401.2937 958391.886 638544.9254 361850.6302 895644.7075 461619.3323 762980.1455 725592.0343 370551.2307 524599.7504 293032.0537 1850302.375 723704.6101 702724.5199 639731.1972 227121.3245 552802.6199 457339.2907 635410.0519 449343.6663 405148.3533 494844.4996 336595.2779 751161.3997 410679.9068 686047.4131 404703.6208 487993.3264 580683.829 477360.1353 387840.1135 643724.9468 670944.6732 1042002.535 586167.3486 782134.9799 630402.5871 922290.6977 842158.6368 599490.7712 704238.5224 508672.446 879800.8705 684208.0684 404536.7129 630652.9176 835869.1928 1190742.166 429437.4772 619246.3961 592059.6951 368391.1175 484089.2719 733835.4347 0 801603.3037 1032863.757 2063634.599 589668.1919 97880.4353 616366.7038 418079.5074 754350.9598 501349.1634 351105.8366 460343.5025 616022.8333 440066.7268 989674.1623 377282.3068 359744.4682 311983.8909 537078.2836 355208.2289 235707.0098 348543.7344 402802.2161 177220.5251 135642.0437 598557.154 406170.9885 C03727 S-Carboxymethyl-L-cysteine;L-Carbocisteine M+Na Unique NA 202.0136 277.1 4 202.0434_238.4 724666.214 1091394.758 866096.8968 1082431.996 1264673.41 1623031.914 902502.9381 1014396.95 1198583.311 1848817.422 1616007.752 1504378.896 960928.552 1310207.583 1743786.786 1403914.089 661460.39 1205199.161 1306306.759 1350915.708 1378525.062 833470.0318 1337295.793 1722975.929 1653862.277 1206640.946 1135790.735 1610464.161 673527.45 1048017.797 1240740.625 1555340.301 1337418.498 1454060.634 1354742.485 1708884.235 1570548.33 803216.1708 463565.2594 1050711.315 1375114.354 562613.6685 1370923.34 900481.1246 1599319.857 1261418.551 1555680.914 398527.3212 1137572.78 1238126.733 1432764.601 1182240.687 1044657.518 1076550.843 1316313.833 1139664.641 1605716.71 1578958.762 1681609.672 1379877.763 933199.798 887838.5052 1641297.734 910027.5732 1478309.513 1104869.079 948356.3062 1294281.169 1196557.93 1021804.983 532812.1674 1446519.415 890157.6671 1289933.757 755555.2496 1108010.927 1526604.323 1348094.546 840631.3297 998798.234 955971.3153 900482.8487 1347467.366 1197634.617 1569621.742 1043353.419 1456839.591 1128001.265 600475.1392 1968704.336 1232496.494 1491547.879 1462087.579 1207435.844 1288043.769 1671906.667 1193231.212 867706.0056 1025466.046 1166102.71 1079711.227 1789358.783 1735319.005 882062.7169 764685.4936 1097957.736 579737.2894 1507904.603 1360558.179 1574580.011 1174466.48 1378066.012 1278441.85 1382845.395 1339006.045 1345987.38 1609923.247 1138001.607 890869.6317 1422458.097 869539.6692 1280192.873 743701.963 1930467.337 1239971.146 1575363.3 1716302.98 1482091.087 929360.6969 1183668.033 982139.0073 1136383.228 1141760.557 1281320.498 1047116.989 1816071.464 832593.6243 1237429.348 1229263.796 1210726.548 782260.0988 1012552.551 1145708.443 1328915.805 1097574.176 1334361.429 1492168.032 1674517.512 1928333.544 1986978.144 934191.8095 1312623.452 1624283.301 994990.452 1864788.992 1656598.448 940091.0759 1016665.322 1456261.311 1463381.352 1581273.785 1639256.357 1002964.584 1147057.122 831903.2992 1196931.117 1438158.808 1509829.966 1658171.403 999553.7064 855306.7344 1045343.82 931964.0774 1600712.496 1075592.529 1184449.39 856776.2105 889170.5347 1099203.314 963389.8565 1215661.548 913245.4057 1158896.419 689471.9083 1059159.796 929970.5444 768861.246 1010716.864 1112924.826 592522.5468 1045433.188 C07131 Thiabendazole M+H Unique InChIKey=WJCNZQLZVWNLKY-UHFFFAOYSA-N 202.0434 238.4 3 202.0693_64.4 213607.621 0 0 0 459348.9607 390525.2241 0 961470.6764 271620.4421 0 512275.2943 2602762.277 12167985.56 0 0 839935.5098 1597745.935 315729.1781 0 82920.0528 0 467997.5183 1633931.631 1047333.382 382308.6576 469720.6779 236575.1107 182697.3266 475369.1033 0 358712.4003 99957.49294 2466584.84 1163839.718 222206.6023 616085.2856 2325204.51 802572.2121 639723.6937 400510.1587 1314832.396 890019.8313 252613.4895 661502.4435 531897.037 650158.6371 0 0 0 0 0 0 222009.8722 212967.5745 2313258.116 235743.7012 136297.4816 0 1277730.961 5007452.496 0 197548.0502 2238953.584 630288.1669 168288.1384 441965.363 271856.2826 2203345.305 723483.3279 2035190.166 317013.0118 0 272510.4331 270239.7763 1583126.712 269801.7027 0 213867.7713 273744.735 245085.3245 536329.152 1521715.381 1318645.703 1446660.499 214390.9437 11500868.19 307507.8509 360888.8196 1083550.958 390912.0302 307455.6816 365860.0669 649659.9734 570768.988 0 0 0 0 32166.45763 0 194443.1497 231534.9761 471281.788 162347.6582 11141646.93 116339.0733 134620.9843 0 305278.8205 0 800776.4823 814106.1562 285922.5589 318347.8093 619068.0158 994089.3397 162022.5823 286539.1495 215408.4005 781841.2974 134490.6417 166185.3493 418519.9751 2469247.985 3796945.088 1146519.119 872845.7758 84499.7791 4246989.487 4266250.918 274046.9461 1114811.143 3804256.37 193490.5562 2782348.004 195812.1369 221608.2579 240268.7087 98909.07192 210638.7991 718981.838 540713.0105 150369.2153 0 0 0 0 0 0 0 109967.6104 0 0 2852457.84 704656.3811 3593653.062 0 1534031.086 2429225.897 3460735.59 183156.1771 587842.622 0 0 0 1014862.582 3012450.811 0 37327.81532 389632.9268 1059359.177 1706827.514 0 2289054.028 635444.1708 532834.811 3090551.796 1257611.315 44764.58329 332412.7867 3242881.527 165481.4187 214067.1091 775405.8152 0 783040.8705 571654.0236 0 0 0 795192.7642 C00322;C00846;C04287;C06891;C12311;C16159;C20781 2-Oxoadipate;2-Oxoadipic acid;3-Oxoadipate;3-Oxoadipic acid;3-Keto-adipate;3D-354-Trihydroxycyclohexane-12-dione;D-23-Diketo-4-deoxy-epi-inositol;(3R4S5R)-345-Trihydroxy-12-cyclohexanedione;354-Trihydroxycyclohexa-12-dione;D-23-Diketo 4-deoxy-epi-inositol;DKDI;Saphenamycin;2-Formylglutarate;24-Diketo-3-deoxy-L-fuconate;24-Diketo-3-deoxy-L-rhamnonate;24-Didehydro-3-deoxy-L-rhamnonate M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+2H;M+ACN+H;M+ACN+H Multiple InChIKey=FGSBNBBHOZHUBO-UHFFFAOYSA-N;InChIKey=RTGHRDFWYQHVFW-UHFFFAOYSA-N;NA;NA;NA;NA;NA 202.0693 64.4 4;4;4;4;4;4;4 202.0823_74.6 0 893273.6397 509710.1613 442009.1758 4129518.071 1889836.934 1003667.308 671777.5358 1682922.268 3381235.09 2936921.869 1969868.38 786690.7772 0 1033887.537 1230567.174 2041654.222 1037256.249 4587719.925 0 484111.7472 1982693.336 727616.5063 0 1526933.391 640771.5957 776649.0892 565977.5237 1311133.771 3398940.551 812013.0327 3198837.092 1493338.428 0 1210898.789 0 4087397.882 4052161.628 661466.3148 210141.9211 0 1690175.569 2824935.997 0 1169040.152 965056.0184 552040.1042 678074.0692 0 0 630367.9168 621956.5059 1060469.008 749679.5533 6027124.778 1710044.488 843622.4136 1085923.363 1185074.611 425790.3892 2520941.458 0 3197339.007 2295327.683 0 862910.6944 1010208.755 873827.2658 0 573643.1673 0 1457546.666 1316517.241 1230123.83 1077966.754 1005553.541 2027363.947 1165110.523 2544528.522 1367682.246 1034371.49 893483.0055 1689020.372 439038.7583 1032104.538 1659015.351 2496693.144 210656.25 1060902.195 936156.3141 2214584.007 5008700.023 2181645.049 2122489.469 580321.6104 608837.8282 829151.6815 0 606386.2246 608462.6129 588340.5518 441516.303 3664206.161 1189486.311 1695421.137 1847846.894 0 0 648104.1412 2360786.193 1124086.343 1396477.331 2366009.31 1924734.83 766863.6394 2612310.595 1298584.964 1151810.568 1158194.468 0 1007637.515 1141474.938 1041145.906 1182155.478 7252766.436 6860300.704 0 1430822.19 1699489.054 3107485.36 1046944.783 1508934.656 1514363.994 746844.0084 968964.1686 697273.301 2271564.423 835026.2225 0 749056.0621 1650965.94 1613760.395 626651.3064 586718.8331 733696.1821 0 250671.8521 223115.5849 653113.4865 0 511530.0195 1120026.809 580223.9909 1422799.482 0 323801.7766 0 1845413.58 5291695.071 1773953.479 0 2800039.323 1599037.859 2905067.014 1305447.414 1092690.203 539982.9027 798452.7564 781772.1029 1047813.869 3765452.815 1378198.723 58985.91782 4632375.526 828724.4323 4798654.076 3497093.026 336861.6188 2858848.951 3916016.021 2565768.518 2095642.953 687097.8319 0 3333928.269 1079820.867 1621412.924 273298.1286 249720.9198 0 0 C00872;C03071;C05669 Aminomalonate;Aminomalonic acid;2-Aminomalonic acid;3-aci-Nitropropanoate;3-aci-Nitropropionic acid;beta-Nitropropanoate;beta-Nitropropanoic acid;beta-Nitropropionic acid;3-Nitropropanoate;3-Nitropropionic acid M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple InChIKey=JINBYESILADKFW-UHFFFAOYSA-N;NA;InChIKey=WBLZUCOIBUDNBV-UHFFFAOYSA-N 202.0823 74.6 4;4;4 202.1186_51.4 10593455.6 7697486.688 4572166.723 4447674.728 760452.0273 857805.3391 0 0 3249496.295 0 4621310.433 1426342.465 0 0 0 1695423.9 0 0 0 0 1557384.793 0 0 0 131899.278 239820.2356 0 0 0 0 0 0 4058125.324 0 0 0 0 0 0 0 0 0 850850.4725 0 0 204313.9457 4567560.557 5127766.431 6540033.879 6257224.784 4665160.532 4069402.464 1399539.63 390079.7698 0 0 2235760.302 0 0 0 0 0 0 0 0 0 0 0 13071175.14 0 0 0 311483.0568 154747.8317 0 1245978.916 0 0 0 0 0 0 0 0 253499.2084 0 0 0 0 1283215.241 0 2026897.871 381452.0791 395005.8772 5236650.666 5146114.008 5900538.529 5491523.707 4573065.591 4693398.149 0 621132.2639 2303957.505 3487028.124 0 0 1835812.974 0 0 899688.8797 0 0 0 0 0 2131993.99 0 0 0 0 0 0 0 0 1276106.45 10854666.13 0 10464626.28 4598927.779 705532.9362 0 3433439.44 0 0 0 0 0 0 0 0 198861.0684 287416.4087 5076348.494 4733963.671 4962057.323 3505232.255 3417992.644 2933214.099 1048865.283 1030811.33 1225265.836 0 1647401.978 0 0 0 0 2424283.606 1654509.507 1118699.215 0 0 3021545.471 0 1548486.329 1534755.315 1539678.658 1040445.247 1031194.089 0 1141401.908 1031343.691 1786566.071 1744330.027 943820.8339 989599.4496 3388619.924 2346829.287 1461375.155 1327095.064 1876289.737 972635.484 1047324.938 20652600 0 1222190.908 1222848.713 3444037.333 3144263.11 3422910.889 6196081.431 - - - - - 202.1186 51.4 4 202.1438_17 3654376.128 1508808.211 1791227.939 1697793.696 0 0 0 4442848.659 0 0 0 0 3585330.247 0 0 0 0 0 0 0 0 0 0 0 0 0 4541874.836 0 0 0 0 0 0 0 7049992.138 0 0 0 0 0 1565332.565 0 1437323.103 0 0 0 2377234.029 2033795.302 1162525.238 2573382.845 0 0 0 0 47963.20117 96575.41251 1313828.62 0 6696691.718 0 0 0 0 5225378.429 461164.8717 2438863.558 110260.202 13432.90406 0 0 0 0 32029.7387 179219.3182 0 745481.8355 0 1999820.432 3688061.359 64170.48414 42704.2033 69576.59675 3512732.895 0 1624.607124 4269472.443 0 0 0 1551469.958 0 0 0 1235189.127 37500.1963 0 0 825942.3149 571552.2587 1990084.599 430061.9785 420774.8314 1694703.115 260602.5779 264929.6299 677438.4931 1361642.191 178313.1456 0 370682.8087 343234.2513 343064.8453 318313.7512 0 354013.8164 251289.3683 314341.2856 1657492.113 192238.0366 0 295669.6 268311.5753 210771.8655 193815.5005 191795.6608 393231.2832 379279.301 7632819.341 232161.247 1850635.42 268325.2924 3064364.252 170755.379 237060.3011 0 256562.2128 1777034.041 197792.767 0 147111.5958 696590.2764 591161.5065 1867178.215 340983.9647 3611149.584 1157467.675 422209.0101 326074.6394 332400.4656 441761.2377 4308833.894 330145.3564 328950.4945 330112.4413 646334.9675 317277.6456 333956.5501 333750.4085 347925.1247 322062.579 2830325.358 292223.3143 294295.2803 294820.0236 320474.6343 290384.9192 1816939.858 360272.6286 364450.9527 1889808.075 309917.7353 324519.8209 308293.2887 611203.7497 735973.0284 290070.5374 301696.5455 767723.4813 320541.3086 288296.9176 595516.5193 4187005.457 322419.7926 6663371.775 367377.974 454575.9889 514871.6772 424335.6237 622721.5176 1148482.474 2160009.957 C03864;C03865;C16649;C16650;C16651;C17527;C20793 Ethyl (R)-3-hydroxyhexanoate;Ethyl (S)-3-hydroxyhexanoate;4-Hydroxyvalproic acid;2-n-Propyl-4-hydroxypentanoic acid;4-OH-VPA;5-Hydroxyvalproic acid;2-n-Propyl-5-hydroxypentanoic acid;5-OH-VPA;3-Hydroxyvalproic acid;2-n-Propyl-3-hydroxypentanoic acid;3-OH-VPA;Rengyol;3-Hydroxyoctanoate;3-Hydroxyoctanoic acid M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H Multiple NA;NA;InChIKey=OASKNPCLIHUTTL-UHFFFAOYSA-N;InChIKey=ZIWBCJXKYKOLJK-UHFFFAOYSA-N;InChIKey=LLPFTSMZBSRZDV-UHFFFAOYSA-N;NA;NA 202.1438 17 4;4;4;4;4;4;4 202.1631_49.5 0 0 0 0 1247336.34 3979090.864 805048.493 1362696.753 840892.3467 1634051.522 0 0 0 0 406259.4499 0 0 0 0 0 0 0 0 505957.1906 691335.0644 1347121.145 1209136.908 0 0 598883.4921 0 1149382.924 2885986.686 1986676.097 1051153.749 1498326.202 3130138.372 613418.4007 0 0 0 1536267.039 626569.3227 0 0 2434812.462 0 0 0 0 0 0 0 2483292.459 571434.5956 1758120.097 0 175233.3021 698269.5481 0 0 0 0 0 0 826939.8085 293537.5228 0 0 673031.7191 2081208.521 1757551.841 0 0 1243562.421 0 723396.4307 608901.9226 1524358.452 1067313.805 666334.6394 717256.2909 6815664.725 2101085.043 217701.774 778961.8252 0 1102465.608 599825.2903 4740337.233 1035879.535 813187.4189 4014265.156 0 0 0 0 0 0 0 412658.285 926760.6794 773814.7952 747013.7541 904926.6317 275135.1754 488319.134 1040127.133 0 1960556.341 7155017.763 712190.5882 1408091.235 670311.5023 0 569792.9522 629258.7184 866212.6324 5380730.873 0 509763.2021 647401.9504 477973.9636 1184656.541 2242878.828 2635911.579 0 918687.4024 0 0 942429.1586 0 832436.3343 1415425.65 948221.361 921310.5835 477628.3595 3092948.418 0 4662952.458 1525783.315 1548204.518 0 0 0 0 0 0 677508.5434 597904.9658 457424.5423 697280.3885 670937.5753 978601.7049 361249.915 367692.7645 4106554.377 0 0 604734.3427 0 1713244.593 1618299.347 0 0 756488.8996 906613.4333 507545.3134 414628.8713 572914.0683 4668450.633 0 239851.5742 1164425.903 0 7444540.713 2102714.669 0 0 2767004.117 691448.0416 2775751.707 799800.1475 0 0 729951.5818 595007.2501 0 0 0 2834023.525 - - - - - 202.1631 49.5 4 202.1802_37.1 0 2430464.454 0 0 0 0 40384903.43 111888073 72816049.79 249552558.3 178478887.1 181051400.7 43654246.56 136908266.1 146625216.5 116228494.2 71526950.58 64675584.81 146985949.3 193471254.9 78514949.12 193091444.2 141634486.2 163641963 0 0 392150734.4 195528164.4 377813195.2 11170342.75 97821616.84 56592860.03 50527513.77 137774944.8 7147485.978 14482552.3 295664480.8 191049712.6 256244013.2 375247153.6 212434039.1 365858372.4 92804663.76 190559031.8 0 0 0 0 4688914.866 21338141.92 7805631.854 7621008.751 9541138.077 8099389.435 68739045.45 57388388.66 73356624.98 141764247.3 81048211.6 101151819.1 237175761.9 216764213.1 96136290.42 257608858.6 204929071.4 174299634.8 71106246.05 269999280.1 320454180.7 205965471.5 99180104.61 155069021.6 9132477.763 8390320.205 257445249.3 86305123.02 458740050.9 169749803.2 292193094.1 83676485.3 95128837.5 63887098.88 134184097 56884593.68 47309988.76 60803103.06 97608698.89 83265858.42 54644190.99 83800636.5 575360070.6 47199928.83 9427949.721 9241237.525 7771346.355 7639532.937 20691834.33 14370448.14 0 0 0 0 102625085.8 66148958.87 16907835.67 71238515.24 35262972.03 62984325.55 184623688.6 79572910.55 37231872.57 40526532.02 74120263.37 93379581.33 83086738.15 82971436.74 62579074.7 188552020.1 108325366.3 350231526.2 0 0 151467264.8 221606707.9 174386458.8 134326718.7 154383473.1 156741926.8 290487959.9 78122755.11 181036863.6 137029802.3 257322729.3 213788660.4 130798379.8 76415970.74 167300295.1 293412722.5 648697896.4 157213899.6 0 0 0 0 12757462.88 46582723.11 23239083.46 23414117.94 24880065.98 25967063.54 306631271.7 137349749.4 404670500.6 180826405.2 87483131.88 123493108 53308951.52 37908793.45 359994106.4 151591061.7 254685946.5 197851403.1 53599633.05 39312697.94 57792446.66 198901125.9 78956341.14 25484233.46 26308625.24 142836744.8 85914830.76 57136466.32 65710651.69 44423120.87 50813114.31 47496260.6 35767737.67 79480674.88 70022356.36 57346797.2 81839835.66 169426845.5 25235822.07 368964808.1 508216150.1 26596097.71 26403673.22 23893199.47 23177155.02 52299263.91 23552733.46 C19325 11-Aminoundecanoic acid M+H Unique NA 202.1802 37.1 2 202.1914_69 4216930.889 1535760.818 1204066.972 1208032.929 1202451.501 1384425.132 575075.6579 604181.271 607195.5724 0 0 0 540202.1488 0 904593.4372 0 571538.3146 0 520564.3639 0 0 632751.1434 0 849788.3324 746885.4101 1072599.712 1076101.564 0 0 711002.2859 596855.9716 0 0 785889.8535 873948.8719 0 0 0 0 0 0 0 849079.9086 0 700648.9009 557170.89 717492.6069 652516.4599 705120.8599 793594.9301 662633.4098 587864.938 624113.6082 615917.9224 0 487981.6355 0 0 0 0 0 0 0 0 2052250.886 1023373.812 945957.6477 865596.0734 0 0 891754.8792 0 463288.8666 456792.0185 1083448.769 1430057.556 0 0 616986.021 560994.3933 855709.0027 0 560397.78 899593.6169 755633.3012 1323812.143 0 542991.852 1442905.334 3144149.896 1698113.436 1097487.617 711574.5276 733331.1041 1401164.566 432587.0133 1133590.37 491969.9533 598363.4396 660936.6699 473812.2804 652058.0623 2617840.818 0 1112709.263 748516.7216 0 0 0 609255.8403 906052.0352 991621.7207 1671860.087 0 1798779.724 442683.5475 0 0 532369.4291 0 476978.2462 452305.0579 0 0 1014608.385 809181.6583 0 0 0 646313.5993 536849.6109 0 0 0 0 1443100.09 0 507841.884 0 847941.3626 1254577.036 637458.0009 221710.4458 985884.601 1341291.306 720919.0634 837896.2158 402135.282 399841.3596 555721.56 1574409.555 788708.245 528292.3515 941617.1045 539713.3503 918491.0351 1758167.265 601462.2005 0 934130.2049 0 667448.2445 350115.6813 0 0 0 504608.0724 762221.504 391158.9909 932162.4156 367682.0589 2904243.941 746439.8755 1115520.227 2072211.654 1899458.346 1280235.822 732129.7561 1040833.848 1318147.155 1189768.661 1472466.651 740716.5886 0 0 635772.3309 1450452.774 721623.3249 609996.1923 619413.2587 795017.0073 - - - - - 202.1914 69 4 202.1916_11 192869.1148 53432.85547 14756.8134 10165.16113 6527.776589 5910.584775 11788.89648 634903.4281 2852825.68 0 0 0 26772.00534 0 13063.56434 0 22075.80145 0 25942.80607 0 0 22327.34365 0 11082.98569 11573.79745 15071.03036 7655.828596 0 0 6453.766034 63725.2878 0 0 14090.90578 18249.3621 0 0 0 0 0 0 0 11211.9889 0 131822.9611 8694.131096 9740.02202 3836.415566 7090.069434 42279.92414 0 0 489865.6956 44776.48627 0 0 0 0 0 0 0 0 0 0 126031.399 203221.1817 113100.0579 109105.8163 0 0 95835.49947 0 153723.0032 40980.73229 0 0 0 0 33946.02084 0 229186.33 0 0 1087650.548 202889.2949 80146.59784 0 244393.1903 0 0 0 28248.52323 186775.0626 22665.73601 0 0 139161.2278 43014.37278 817911.3735 44353.06847 40013.57095 98742.9509 62082.49162 0 60666.08662 39206.6165 0 0 0 42229.42141 69408.64614 52567.20467 37092.74859 0 38002.20948 54470.47162 0 0 58038.11485 0 48554.26089 74845.50392 0 0 57640.83691 48814.63074 0 0 0 2010887.615 85842.15737 0 0 0 0 48953.11048 0 70774.75838 0 82195.4078 61423.62144 43060.12523 79197.57464 41053.65333 31730.63145 19055.10776 65252.2857 952092.444 42948.46175 100677.0374 33587.32777 17754.8488 52339.18028 136421.7404 19399.89552 113066.752 103505.4658 60388.00235 0 9074.524565 0 81083.3037 169658.6968 104010.2293 2995885.122 0 90516.75546 148471.7807 159735.0912 81917.51478 106289.3349 67208.15275 0 195392.5016 36453.74133 103550.0253 104302.4223 101888.9079 44865.97847 38023.54835 20398.83042 64333.33864 124795.38 0 0 85693.37913 50031.22064 22746.23612 43632.92391 19407.20035 19063.87355 - - - - - 202.1916 11 4 202.6362_190.9 1777601.569 0 0 1709760.6 1277208.996 1425784.58 695560.5653 245257.3834 474760.8706 851858.2896 1090423.112 701411.7614 593316.4446 552190.2237 915676.4223 475988.6263 429062.3657 147918.4786 383462.8556 403797.6975 856609.2064 722440.6725 808287.8946 437804.5946 859466.5036 1047918.707 206395.0444 949099.3059 565979.2474 104195.9967 333971.8576 234103.1953 449431.4963 446267.8133 554042.9181 531041.5788 318751.8348 227991.1012 228022.0716 422033.4644 366845.8459 443781.0549 491668.7809 305996.1721 519495.4213 412702.7976 0 1136604.7 2037690.413 362455.2433 1560756.566 1358010.297 1030211.472 358558.6148 405159.3111 276486.6364 460432.016 1347440.57 494235.8078 394753.9206 0 1002827.214 863744.4425 0 524373.3957 0 956677.3659 284924.2982 0 1391616.414 619880.9963 612694.8838 252366.7608 267842.671 287359.9361 511057.3982 375852.4287 273506.804 210379.2647 389218.6294 306306.7285 295421.4663 422153.0827 361269.1935 426259.5448 0 158281.7139 261567.6675 354733.7611 425605.727 274676.1847 350003.4855 491193.4175 486448.8261 1240540.773 1245703.462 787571.14 426457.158 299071.9303 616372.5368 398002.879 446017.6135 977329.3583 0 315604.1406 747028.8497 641879.7083 0 485051.4686 506722.6464 416601.5201 2195313.357 0 467652.8999 0 370069.4077 351495.2033 338473.8636 369400.0704 1102065.492 348801.8177 325793.1108 440261.8094 479948.3924 524521.3665 494832.0781 0 441624.9207 0 626135.7734 633009.3668 283139.1835 0 984835.6339 1448512.242 298766.2803 310346.0439 317754.7636 547604.1472 844571.1049 366039.6385 891318.9478 380000.2649 335114.9589 397276.2681 314242.245 0 857149.2774 331061.2066 270858.5399 0 0 258915.076 0 868032.5801 1259459.814 0 0 0 305874.6392 550375.3533 0 0 0 0 0 542415.5665 292801.8949 363310.6951 0 733791.5025 0 0 0 0 407835.7889 0 401538.3903 0 0 0 0 1309939.907 587460.1461 354117.6973 157837.1698 390809.9748 0 0 1080011.197 0 - - - - - 202.6362 190.9 4 202.8561_55.6 9050352.392 5366231.352 5396083.385 5686476.005 11388828.77 10303386.09 8142800.027 9185592.18 9562845.353 11244230.38 11588301.49 10290501.1 9884581.706 10497557.54 9262470.666 11466196.14 10315397.5 7974439.289 9812618.784 8849435.727 9717275.877 12883277.44 7323152.44 9245666.583 10221179.29 10946456.4 8572423.993 9247211.713 10968719.36 10115916.1 10014316.86 9509456.05 9737514.51 10892501.41 10380921.1 9440393.712 10005921.33 10232147.81 8768189.669 9422910.066 9753707.153 11564980.61 12962983.38 11479433.44 10641593.92 10695668.8 4845198.266 5178622.107 4592527.591 4802225.937 5661165.536 5691118.543 8467868.234 7985370.973 10968528.96 8970553.393 10202693.88 9458571.258 9315844.797 10102674.11 9814380.144 10188268.08 12662036.32 10607652 11197005 9144594.477 9734339.083 9332397.436 10030234.62 9992683.714 10050398.66 11034304.61 6712290.96 7082422.149 9595890.888 12004113.24 10287125.88 8706293.251 10478060.56 10005295.37 10319132.69 11239019.88 10662460.21 10563137.4 10035377.93 10584355.5 10181878.38 10487510.03 10241783.3 11935130.27 10330524.76 10219828.96 9646534.601 9581260.662 4838196.116 4734741.113 4445401.527 4966685.946 5608754.819 5484470.129 7056467.261 7064327.62 10870744.43 9288675.25 10183109.11 10090585.64 10131292.35 11506550.88 11095165.8 8623723.144 10215014.29 8161256.085 11784717.87 9961638.048 9079617.875 10263951.78 10308468.75 10246859.27 9618357.387 10199524.49 6926740.614 6952009.122 9841747.12 9790725.977 9851978.74 10197091.75 9714927.458 10714632.6 12628131.23 10424729.37 11994387.1 9584569.854 11070656.6 9950025.395 12141199.89 9666113.228 10343071.66 10296464.02 12153756.27 10082797.58 8856913.562 8804133.003 5164848.258 5288567.284 4967964.421 5093688.006 5980303.765 6016713.628 7311371.248 7601495.612 11353828.05 8182908.453 8217105.96 8332792.906 10052109.47 10257084.16 9849956.484 9837587.594 9085573.446 9880387.464 11170971.49 12233530 10723961.4 9762910.141 9762499.015 9859618.582 9705970.155 7413846.624 7173571.599 11315796.99 10234261.25 9861664.955 7717295.554 10050516.04 11189419.49 13906253.04 10749020.61 8336547.942 14659497.21 10003705.46 10084412.86 10601006.97 10797264.07 10353974.55 11243165.27 9475649.614 9276250.02 5787068.827 6206115.009 5321285.477 9325079.525 - - - - - 202.8561 55.6 4 202.9174_50.9 0 0 0 0 7990731.032 7554140.344 5119316.344 3533387.746 6462013.603 3758535.06 3445027.823 5346784.909 4453538.387 4310330.685 4305737.712 2603327.941 3548528.273 3163190.341 4352210.876 2335113.131 5255049.144 5303061.235 2932852.434 3651190.031 7145332.966 7512042.612 3250508.26 6674015.467 2833487.301 7999414.856 3548135.606 6081129.089 6509022.272 1853053.521 3250669.568 7137404.65 9226879.267 3728793.067 5647339.061 6444800.834 4749417.476 3331487.411 1953147.209 2273580.435 7398870.788 7599055.975 0 0 0 4137901.68 0 0 7496643.51 7659826.865 2297185.624 3897639.156 1450346.564 3911320.462 4292756.118 5448778.336 5771639 5089028.817 8345049.586 5215517.347 3048581.107 4752822.546 5487102.883 1933701.193 5435634.993 3032772.02 2365256.455 9666148.163 6369888.73 6594073.819 8010326.301 2299373.366 3325970.008 3912095.314 5053644.062 5572244.733 2226244.252 4497816.515 5681005.837 7340163.573 1590511.966 5046223.22 6436019.265 4057256.926 2963409.065 4994289.151 3514571.034 8182836.169 8070681.974 7420922.127 0 0 0 0 0 0 4532461.011 6598568.75 3902497.758 5972757.453 6169464.166 4002058.125 4994052.846 3187296.734 2291185.672 4422183.324 10877341.97 2302607.375 5781485.727 3730502.097 5649030.93 3733620.04 4569896.529 7573103.046 3193057.221 2754990.384 6306606.586 6990968.967 2363427.778 4412866.203 5508047.674 4452608.363 4264842.183 3591895.234 6716559.31 4989411.416 4584217.595 4110386.179 5334190.485 6225196.19 3513917.879 5023867.878 3935799.981 4085808.509 2397410.063 4794040.965 7364343.363 7220452.637 0 0 0 0 790977.7417 0 6713883.684 4594737.28 5262174.495 6215053.019 4101227.826 6835847.958 3017090.49 3727676.091 4516994.393 1786925.08 3004658.927 5952101.372 5858273.486 3834575.323 4336355.741 3176993.258 3483557.857 8313092.609 4486286.815 7091458.175 6608215.793 4440184.256 3511316.887 4338552.986 2394453.361 4788982.173 2668073.552 9516410.44 4961966.736 2980201.089 2521964.901 5976208.575 6001818.384 3977985.191 3367323.499 3861467.511 6869100.603 8252194.262 8148546.993 0 0 0 0 C06594;C14408 124-Trichlorobenzene;Trichlorobenzene A;123-Trichlorobenzene M+Na;M+Na Multiple NA;NA 202.9174 50.9 4;4 202.9506_28.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1885858.001 0 0 0 0 0 0 0 0 0 0 0 0 2840770.57 0 0 0 0 0 0 0 3220788.773 0 1080763.01 0 0 0 34165.14108 0 0 0 0 0 0 0 185859.4098 134252.7282 0 795756.1379 3092163.12 223537.9931 244086.2639 173567.0252 246805.2986 259708.776 3551572.648 219291.2263 261392.6763 0 2009595.491 2125371.959 252627.3269 0 208114.7981 270365.4467 366767.4245 256175.3889 238589.2757 239345.5852 334671.251 0 285537.1957 222942.4513 231919.8215 731213.5625 4880873.067 267786.1531 294592.3213 613593.9592 293148.9156 276992.8473 311463.7407 199647.7672 389201.76 224439.3003 238642.0618 203065.5065 291315.199 3592005.968 222944.2036 228101.4768 0 806112.519 157390.2536 144685.742 0 163476.8041 179174.4935 0 3348677.808 1253730.449 0 226761.163 197107.0941 0 4712778.208 328011.7891 317806.4762 236510.4951 0 200593.8732 236317.6674 211069.7121 235418.5608 0 200556.4419 248715.356 216839.7983 247824.7566 196541.6552 1887541.579 201389.3821 219054.6705 303046.6479 249561.9075 219755.2779 253979.9311 282700.2978 281359.9561 2829347.743 180565.4998 417569.6821 392617.7741 235621.219 181397.3057 185982.0685 227506.5745 214388.2395 540692.455 188891.8768 1668626.907 22067.1024 15739.13045 0 3739779.547 1963871.167 43039.99471 1540020.408 344453.1045 0 67274.21459 102404.2102 64326.49589 0 71994.04527 1837747.504 90845.38545 0 100546.4444 95366.9498 0 125873.6885 1884583.403 90272.42647 414684.9425 60099.25979 1229821.301 0 56053.56876 0 79122.76067 5077041.928 98093.19716 93778.08915 237843.3192 3067923.032 429141.8341 84757.48297 1821015.498 359058.4398 93174.7589 100791.1208 95390.83731 77221.65615 33091.70002 384054.6713 370376.342 - - - - - 202.9506 28.8 4 202.9508_264 0 0 0 0 0 779358.8515 531807.8774 0 0 0 1068222.301 1130152.889 0 599449.7804 737109.0859 393427.2022 450349.7253 0 0 0 569118.2801 0 1087346.588 1129471.658 1376697.872 1143067.835 925333.7262 813805.9212 0 0 495137.6855 1040090.016 557205.1737 0 566384.172 1719055.042 1882023.942 2216392.695 1900780.309 1714136.567 2410855.491 1276752.372 0 0 774580.6738 1690403.844 0 0 0 864094.883 585195.202 267656.9582 647311.3881 564209.8469 973193.6854 1195520.026 816506.3729 811779.4355 0 1598367.647 1789581.423 1059637.034 0 553827.1855 840997.7546 922393.7773 0 539503.6207 2084632.547 1092060.132 1103421.669 2089458.23 1834391.086 592317.808 0 1272126.322 198251.0848 1700631.138 643655.0956 0 962552.7096 1038818.581 1047507.173 1722704.49 1342328.783 1095886.905 982844.337 1840706.192 1426537.105 1769879.053 1435459.324 802094.7952 996437.6808 1441535.078 580584.1841 0 705443.9166 353074.0667 401980.3872 0 366357.2413 1019534.491 384429.272 1833474.816 1348359.867 0 681824.9762 0 0 1392662.457 2260799.478 1803377.393 840956.7262 1034853.531 825634.3956 551526.4589 702721.173 870917.3394 0 829766.9119 1417167.311 764890.9261 1258743.507 1082049.905 687360.7435 1353368.657 1068141.735 936838.7931 320118.1888 1706685.032 1504552.288 1685152.411 1385853.841 1714984.527 673902.4872 2480991.611 1339703.281 1361988.009 750891.8388 896532.9485 1001446.182 1503840.185 974643.9658 567053.8308 385932.7924 1164807.392 591419.6936 437817.1028 714614.7697 896457.9592 978651.6186 1177260.518 382748.916 385272.1493 393890.37 1086433.519 1178104.933 0 260799.316 829807.4167 968692.7131 0 1266633.645 871793.2008 0 1008359.983 888596.9128 1247382.294 1008759.614 991398.1349 1595958.694 0 1498044.168 0 1360443.575 2419780.664 2137553.245 1935752.812 1408777.283 675852.5948 1726072.742 1269579.392 1288859.346 1572603.157 1698740.711 1456601.441 0 734032.4287 839479.0617 283863.5068 790596.9848 - - - - - 202.9508 264 4 202.9892_285.7 560756.3951 482393.5629 984451.8286 488429.3269 587427.4038 464661.6011 271886.0339 425020.6599 0 0 553725.1277 0 0 521896.9208 282051.5565 582592.6312 610699.6359 335103.2455 305931.3812 551421.8566 442767.9445 0 318637.7602 0 476386.5093 294358.8954 669536.2774 0 247124.095 0 515172.4337 0 342124.674 0 0 0 0 238361.9872 0 0 300638.2125 220994.5487 219719.8462 705038.2663 224091.7064 383877.2697 797497.3436 372353.6558 715403.3089 636523.5633 736825.9992 394098.6095 383354.1728 407117.8476 414173.8456 430539.1595 300717.7861 429448.5347 413046.1962 0 304145.6817 549060.7277 0 635429.8912 0 866362.1463 0 515435.5682 0 0 377452.3355 118376.3845 720884.1061 635066.6543 753056.4706 591131.1444 344463.45 0 0 535297.1893 340109.6356 278246.1619 0 0 155766.6222 368549.528 204177.2286 0 425041.6975 0 712392.9873 264717.1123 262288.7276 150546.6159 737347.6951 637952.4371 861540.2684 852783.7318 680061.6392 528937.502 591875.207 328117.4912 0 0 0 0 212977.1829 744987.9092 0 0 382636.6278 500723.6408 0 831480.8227 277399.0652 0 376165.1139 0 0 487390.5579 0 662184.2363 629773.3472 0 520815.769 61353.31005 684732.2798 140213.8486 0 557043.6507 245586.1412 477457.574 521694.6453 0 180167.1137 108895.8293 266366.7702 0 339410.8368 226495.2735 0 0 632909.7117 660668.7473 738798.201 554164.5743 533662.2997 224966.3327 603131.0512 670986.0857 285465.6056 312700.9442 423344.0069 467655.0936 186442.7976 561461.6748 0 0 792884.1037 0 0 0 0 0 0 168891.1824 0 719796.8437 681038.4859 543923.3917 178828.7488 0 731194.8968 0 662394.8832 382855.4986 554543.5614 341014.5826 420017.9156 582366.0454 769608.3976 688896.2454 705810.5864 483496.2898 370055.7979 495850.8763 229434.1846 472992.7315 421650.6529 535864.4064 691928.4973 C07647;C16559;C18819 Phosphoramide mustard;Phosphamide mustard;Isophosphamide mustard;Cloxyfonac-sodium M+H-H2O;M+H-H2O;M+H-2H2O Multiple InChIKey=RJXQSIKBGKVNRT-UHFFFAOYNA-N;InChIKey=BKCJZNIZRWYHBN-UHFFFAOYNA-N;NA 202.9892 285.7 4;4;4 202.9902_67.4 2315246.691 3376233.468 2313175.188 2880563.97 1048303.87 2192403.046 208811.7296 2710950.631 578948.8581 0 4520244.8 0 0 1381489.564 0 4342466.174 6487893.198 4204310.571 0 3849701.073 4911085.076 0 2015564.455 1635902.857 1080651.776 1032591.135 827272.6905 0 4164180.402 0 0 2351845.208 4179107.022 2954791.352 0 1205019.792 0 1718494.061 0 517740.238 651912.6198 1350955.652 0 3827505.666 1550157.619 841184.7089 0 907393.0041 1476646.572 3566867.176 1264393.354 2814418.705 2110104.065 2407786.469 0 6672938.501 2532777.654 1277223.687 3447390.416 0 1850584.561 1538337.245 0 2468295.451 0 647539.9788 0 0 0 0 702959.1689 2188659.034 2206628.953 831050.7856 2378861.324 1821883.341 4321691.76 0 0 0 0 3399518.391 0 0 0 0 3255222.29 0 799651.7712 0 1151268.982 2844845.035 2407263.468 3050519.546 1486498.414 1698125.73 2092716.718 1489935.726 1392761.543 1939294.478 1279386.943 1041958.103 2331626.724 0 0 0 0 1078874.378 0 2061076.708 2670323.855 3979300.899 0 3936350.099 1738667.064 1912761.373 2897527.644 0 0 1544359.028 0 1652509.324 1393560.145 0 8512471.332 3377112.838 1738477.697 1877964.466 2681750.818 6468919.542 1708937.011 1311097.478 1785522.737 0 1810005.784 1680475.373 1456861.558 0 1691542.163 930882.3573 0 0 1838942.978 1360538.059 2108402.194 2013802.619 1048304.019 1336659.377 1045675.807 1798130.565 1720345.72 1283280.193 0 0 2829248.612 1230389.013 0 0 5408234.549 0 0 0 2047760.747 1840139.031 2208898.173 2036897.78 3476220.474 1272196.92 1849041.915 1508934.508 6070756.236 0 2528330.517 8709332.152 2696729.096 1145434.194 2821747.579 2375204.45 1270144.799 2099693.436 1644047.38 1859483.331 2476162.928 1654880.126 2073496.312 1659058.204 1664130.554 1019749.815 1329288.844 1455126.046 1706649.002 C07647;C16559;C18819 Phosphoramide mustard;Phosphamide mustard;Isophosphamide mustard;Cloxyfonac-sodium M+H-H2O;M+H-H2O;M+H-2H2O Multiple InChIKey=RJXQSIKBGKVNRT-UHFFFAOYNA-N;InChIKey=BKCJZNIZRWYHBN-UHFFFAOYNA-N;NA 202.9902 67.4 4;4;4 202.9994_69.6 2336970.407 0 1426338.272 1769428.092 3368073.57 4095965.33 1966631.232 2496438.515 2738075.582 4256283.828 4218990.645 6791667.916 3008505.687 3112483.5 3090889.662 2467548.016 1246338.186 2024388.375 4312969.009 4351627.072 4414701.573 4302296.253 2160844.574 0 4680031.484 5158708.523 1302619.126 5014539.924 2550788.292 2559355.81 3176943.513 2682574.005 0 0 2393884.788 3003280.524 0 2485277.703 2425519.338 1987722.723 1590236.061 3049269.524 5775760.245 3539883.623 7402830.947 7897837.333 1800472.183 846792.276 1547369.994 0 231456.406 0 2022947.432 1919532.238 3867166.83 2037187.624 3868646.663 2220915.508 0 0 3179983.044 3184597.168 4529647.592 2493983.483 4918777.583 2950220.903 4948790.545 4041772.85 5204031.386 4083808.339 4846533.948 3210974.912 3607641.445 1964188.278 2342399.21 6227788.137 1924350.487 3710697.26 3327708.904 1524707.004 5521290.233 5072813.147 1886842.704 0 2857841.284 6144491.941 3733376.017 1925410.448 3719754.459 4588411.812 2666010.672 1563428.811 2221718.301 1897786.795 0 0 0 0 996152.3625 1316257.626 1239271.614 1110479.169 3110729.311 1999375.39 4981067.442 1707558.753 4000048.666 2387036.356 2893631.93 0 0 4677908.861 2371875.539 5900479.495 1574065.174 2184944.308 1855059.681 5848341.586 4471715.641 4936105.642 1615513.836 2742563.455 3994566.137 5177863.835 2193925.535 3677036.296 2473528.013 1322950.751 3106210.028 8254784.14 3953556.303 3309520.626 4411318.051 3069910.954 3995797.661 5027327.52 4157604.141 5302942.667 4291428.149 2349225.553 2737025.471 0 996123.2747 999108.4372 0 0 523558.1354 1080220.473 1609563.239 1995616.39 3081568.893 3459197.199 2114251.702 4688054.643 4380683.394 2589994.538 1730154.392 5591999.101 4162400.806 2810758.977 3176695.917 5627778.737 2949679.967 1734868.354 1837160.315 3042396.722 1822292.08 1710107.019 3112643.716 2076438.009 0 4601281.797 2152520.051 7293218.053 4275525.365 3743718.587 2188949.653 6218405.292 8801784.354 4894931.054 5588137.275 3447283.765 2785184.843 4999166.507 2952654.437 2249094.973 2382658.897 447813.1969 560357.3162 0 2360018.525 C02236 4-Sulfobenzoate;4-Sulfobenzoic acid M+H Unique NA 202.9994 69.6 3 203.0066_125.9 0 34461589.48 35093606.95 36230787.35 9003264.725 0 0 0 2326571.909 1172407.389 3204504.716 6104525.732 4039145.988 2627470.151 0 8187798.402 580710.6971 0 0 0 0 4316631.137 0 0 0 0 0 0 2963457.924 0 0 0 0 1288699.517 0 4251414.933 0 0 0 0 0 2502819.72 2151253.737 310176.2783 0 436673.7085 33271852.97 35901198.6 43045015.09 23186994.34 40968691.6 40118423.7 4931771.704 1838662.774 4209651.198 2011607.073 1140678.41 1779599.49 0 0 1305084.798 1043386.537 0 1672833.046 1295850.641 1114162.589 0 0 0 0 873409.6562 0 0 0 0 0 0 0 0 0 0 0 0 2732541.462 1475094.124 971653.0817 0 1492308.238 0 4954058.993 1439445.205 2709762.706 1072624.043 0 16612747.23 22598595.44 10234552.96 8306885.238 25325341.06 24428825.32 969434.9626 0 0 0 0 0 0 1079674.933 0 6702661.244 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1644982.848 0 0 0 2369145.193 0 0 1282326.862 2980441.439 0 2975804.657 1439282.251 624015.4318 403525.9239 0 0 0 0 11840508.56 14279365.54 13639461.98 14499562.31 31123163.97 33879559.63 0 0 3430793.833 0 0 0 0 0 0 2264054.483 0 735799.92 863963.4882 0 2068209.473 747405.2923 1316181.343 867922.5241 0 0 0 7642801.767 0 0 0 0 0 2366410.722 0 0 0 1434842.554 1337764.61 853603.5704 0 6049347.027 0 0 0 22141191.99 28091921.21 22907834.29 0 C00015;C02617;C14783 UDP;Uridine 5-diphosphate;14-Naphthoquinone;14-Naphthalenedione;12-Naphthoquinone;12-Naphthalenedione M+2H;M+2Na-H;M+2Na-H Multiple InChIKey=XCCTYIAWTASOJW-XVFCMESISA-N;NA;NA 203.0066 125.9 4;4;4 203.0077_33.2 3583575.27 1602211.72 721580.6507 1219269.971 3526847.389 3940808.834 2784431.093 3726800.996 3054434.045 2412686.745 2997593.153 3654650.429 5052599.555 1798148.629 11438108.5 4275866.709 2864127.845 5361830.525 4943719.534 2799430.289 2339838.876 3698015.669 2214201.979 0 4757069.358 4138170.403 9641883.904 0 5492955.665 0 8310719.729 6730939.922 3373738.616 5905164.84 0 12983679.66 0 12051424.23 15168209.81 8540581.559 27325675.72 14538902.43 6783583.179 9575376.369 4867289.28 11190811.13 4848417.055 562898.5758 1340845.689 75612.26661 0 0 434765.0267 1462191.955 3801922.354 2524954.16 2125212.939 696232.7431 0 0 5470523.718 0 883464.2559 7837347.336 3488003.936 13019056.91 4032520.141 5786778.291 7248155.701 7065618.089 8955576.101 3148871.348 2655415.914 1347398.745 20478303.26 13057897.16 2518697.798 19353647.09 11020923.3 1510840.263 8424543.411 14186207.2 15039059.02 13013430.18 9190815.302 12593491.79 5569626.051 16495766.73 2116360.415 15440614.89 8565438.576 8157479.867 3622340.297 2731308.197 0 2732612.14 76060.62525 532336.7481 669959.0254 0 1630874.843 2301546.963 8137206.233 2353742.712 17878181.88 14479586.93 16312056.18 14938795.47 6465483.56 2985073.261 6646123.547 11178637.47 12830663.43 12818338.82 4988106.452 824773.8451 13346920.84 7340460.483 12247575.91 8701297.216 1454898.805 1864745.797 3836533.858 3947346.121 4348723.793 817327.4357 28263266.59 4557091.974 2283412.65 0 13550259.72 2856210.674 4188236.702 11222190.22 5409633.714 11140000.74 11775735.3 9361838.927 12301599.81 1676588.061 1851003.98 2353675.475 2501813.461 1557326.422 1356187.784 1468826.542 1425384.831 7519289.102 3892446.743 3154283.376 5070613.464 4718473.838 1423327.726 9354630.237 4165732.858 7314702.194 0 4917074.719 1668902.224 5945669.701 3733115.744 9059366.942 2444491.676 5933156.979 1966456.847 5520750.993 5112143.892 3130988.86 3279299.698 13229797.2 3807602.076 5021706.662 3074359.185 7214319.628 11126956.68 8301902.901 7979053.684 2458802.021 3768164.073 18282441.83 4722821.679 5965962.916 5780744.167 35001476.08 13132898.79 3592157.996 3249108.701 1577529.677 1336933.867 1668378.525 7057887.124 C00015;C02617;C14783 UDP;Uridine 5-diphosphate;14-Naphthoquinone;14-Naphthalenedione;12-Naphthoquinone;12-Naphthalenedione M+2H;M+2Na-H;M+2Na-H Multiple InChIKey=XCCTYIAWTASOJW-XVFCMESISA-N;NA;NA 203.0077 33.2 4;4;4 203.0337_56.2 2177777.16 1532139.622 1706556.766 870324.4213 1952293.971 2078084.429 1881524.516 1715477.945 5962529.424 0 5324228.216 0 0 1496922.407 0 0 1701365.183 0 1759326.126 2326790.581 5105020.715 0 3545169.543 1700429.036 2073468.222 1421466.514 4404085.324 0 2204134.302 2321405.414 0 2551353.429 4199172.601 2238448.938 6082811.524 4729373.028 0 1751489.378 3449213.741 0 1663525.778 0 0 1896483.314 1895685.186 4083494.487 610689.2208 1661569.891 0 824241.0267 2796522.465 6871150.176 1705078.292 1707464.219 0 2304680.452 3080478.221 1683887.885 0 5664189.518 2843229.423 2279781.312 2338595.637 2063218.51 1689736.813 2085305.117 3865122.096 2644891.525 7863938.233 2245127.8 1469805.155 1827285.604 1691681.805 2338410.112 3491150.317 7418620.04 0 2951593.153 0 1721601.548 3541148.577 5590766.511 0 3740509.499 0 0 0 0 3159059.466 0 2213160.875 0 2095341.924 1617633.343 1841385.853 1879072.241 891841.3758 0 2173262.084 0 681501.9712 306788.1986 0 5124741.819 4860425.657 3542439.738 3896379.404 0 0 2998768.642 0 2333561.2 2920261.278 2248037.125 0 0 2325027.614 0 0 1558086.592 0 1710222.722 4189803.167 859737.3422 622016.8062 5150904.651 0 4051666.917 2901793.232 0 4522606.746 5969066.292 3002793.765 0 6417553.483 3599198.86 3314414.437 0 4565481.991 2227138.631 2702560.836 0 0 1655382.521 0 0 2394631.055 1700726.846 1351912.533 874171.3942 1495157.998 591380.4577 1274660.595 1176228.977 4975872.958 3074652.459 0 0 3998909.173 3357159.728 3994405.976 0 449552.9129 0 0 3871008.268 0 1548202.59 658337.9122 2142970.291 0 0 1178941.248 0 5420910.498 4276328.585 2685427.931 0 2816619.297 4285422.855 3811711.717 1455093.862 3914930.409 9013955.954 3811117.038 2812633.756 1818045.843 2181074.011 385820.3772 0 4225765.198 C00758;C00841;C18084;C18085 Bergaptol;5-Hydroxypsoralen;5-Hydroxyfuranocoumarin;Xanthotoxol;8-Hydroxypsoralen;8-Hydroxyfuranocoumarin;Isobergaptol;6-Hydroxyangelicin;Heratomol M+H;M+H;M+H;M+H Multiple InChIKey=GIJHDGJRTUSBJR-UHFFFAOYSA-N;InChIKey=JWVYQQGERKEAHW-UHFFFAOYSA-N;NA;NA 203.0337 56.2 3;3;3;3 203.0481_60.9 0 0 0 0 0 0 0 0 0 1539187.771 2475231.158 0 1120332.444 1457047.363 0 0 0 0 0 0 5226610.294 2151842.87 404933.2944 0 1432789.236 427755.1122 4444877.452 7030692.586 0 0 1478946.305 1589384.532 0 0 0 4376426.245 0 675135.4308 406964.6582 642238.6827 0 3053273.848 0 0 0 0 0 0 0 0 0 0 1614467.339 0 0 0 0 659309.7513 0 0 0 0 0 1606944.56 0 2447897.854 0 1840847.15 9772819.763 0 2293344.201 1010174.15 0 1124972.307 1351708.538 0 0 0 0 0 0 0 0 0 0 0 0 0 1704335.21 5692452.748 0 1114267.385 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 739362.4688 0 2005984.074 0 1443825.043 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195414.9608 965210.6512 1422203.115 0 881576.2471 0 1618801.111 2480453.052 0 0 0 0 0 0 0 0 0 0 5145559.008 0 2600318.656 0 0 0 0 0 0 0 0 0 0 0 0 1276979.712 0 0 0 0 0 0 0 0 0 C07928 Chlorphenesin M+H Unique InChIKey=MXOAEAUPQDYUQM-UHFFFAOYSA-N 203.0481 60.9 3 203.0527_66.6 679382072.7 115636730.1 512237178.2 505208574.8 891921130.8 912308039.8 667923783 696262679.2 808599851.5 1258986150 1350503986 1370378446 907516620.4 995063804.5 745085708.1 869503515.4 597631214.5 486412923.6 978702585.7 1044991535 1380227798 883331639.1 673092209.1 834186058.1 980351624.3 898584600.3 632810432.2 1580767234 1005330466 901201425.3 731249114.9 850118908.9 713401857.4 729716171.9 790352904.2 1537090564 1785942856 907714458.9 930007696.9 713146232.1 745004757.2 932047287.6 1108126842 1044554598 781542694.6 907914734.5 476743823.4 458974414.7 118801217.7 92252363.47 449572076 455820355.6 551607679.1 540071321.9 1049893500 868719788.9 874066140.9 800314614.5 779840467.1 1963273787 833132855.6 837999354.8 1016255475 756195320.7 812078026.7 711562762.1 885921618.5 1148589222 1359812855 1187028370 802979667.3 808939037.2 569830652.9 506796565.9 1079537795 1143928064 691395881.1 1113670916 935434011.9 803246540.1 909836544.5 811738987.1 1397572793 984993975.1 818479668.5 1322694275 1066121271 630687777.9 941535104.4 1047765338 899156059.4 936431004.6 863631750.8 855213986.3 406882319.3 428244380.4 105245681.5 104148643 476833682.7 483192183.3 499139057.4 524366559.5 1417384442 775452811.7 786694467.7 775502495.3 976409213.3 707232468.7 974439069 975376369.2 228839880.8 1226990894 1131255099 1298285871 876186105.2 740609226.6 684150390.8 1044806479 1227724378 1156553564 497912380.4 482048689.6 1132756146 799387172.9 883380902.2 1069994879 905081550.2 757923365.4 1312268828 1243377690 968788702.8 893250977.9 1186887822 778088224.6 1410439501 893521493 1083106329 866004060 1326581384 652409630.8 772039413.9 800811271.2 451177971.3 453365434 119909010.2 142327480.2 483420252.9 477191059.7 564868167.6 533905401.3 1064565954 799244401.1 676454056.9 755088717.1 1026167818 843166163.1 653863361.7 815871433.6 930735453.1 1175976004 853197593.8 1333529130 927912996.6 716881167.3 844700769.8 919846747.6 874147598.2 490796231.4 507479443.8 779893769.3 946724975.3 1111243688 686060849 1411828193 1388638058 1437103005 919328692.1 954473051.2 723578715.8 1215479490 1518253328 1158291028 847756515.3 1438045533 916377634.1 696829931.2 703842819.9 479304163.2 507311365.6 157801306.5 946202558.1 - - - - - 203.0527 66.6 4 203.0711_62 0 0 0 595099.3614 3325542.462 0 0 0 0 0 2882721.553 0 0 4048712.245 0 0 2646811.487 0 0 0 1943902.252 0 957557.1727 0 3875891.706 0 2232534.858 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2306250.119 0 644957.6644 0 0 553453.2974 0 2081021.878 0 0 0 2265220.037 1803864.858 0 0 2794720.902 2038129.992 0 0 0 3224142.328 0 0 0 0 1406571.87 0 0 0 0 5097891.78 0 0 0 1748868.099 0 0 0 0 0 0 0 0 1698771.966 0 1084774.602 0 0 0 0 0 0 0 0 0 1752346.817 0 0 0 0 0 0 3123611.164 0 0 0 3667393.618 0 3016931.203 0 0 3245202.413 0 0 3455099.499 0 251889.3863 0 0 0 0 0 0 0 0 1618212.6 0 0 0 4211233.492 0 2880414.016 0 3881937.115 0 0 0 0 0 0 0 0 0 2743161.755 1402170.008 0 0 0 0 2918281.636 2368791.908 0 0 3390675.231 0 0 0 1182519.547 676162.1421 2987929.313 827969.7407 0 1364330.966 0 1101681.285 0 0 0 0 2929130.626 1688801.261 0 0 0 0 2400991.542 1703930.985 0 2967688.814 0 1853398.487 2175924.367 4132674.891 1147408.578 0 5377254.623 C03569;C18750 223-Trihydroxybiphenyl;2-Napthyloxyacetic acid M+H;M+H Multiple NA;InChIKey=RZCJYMOBWVJQGV-UHFFFAOYSA-N 203.0711 62 3;3 203.1059_52.2 2614733.55 0 1180004.948 1426720.205 3482111.871 2777827.746 2644656.023 3282396.122 2462702.967 2770053.917 4624831.283 6985426.687 3640923.778 3723053.585 2023584.164 3681111.12 3893674.019 2911912.442 3238122.108 4134694.123 5733865.961 2217365.878 4112947.564 4046991.387 4514300.101 2271923.181 1695480.444 5859270.138 4248978.429 4607329.888 2377444.153 2612798.232 0 1830327.901 3878033.551 4832302.013 5597848.803 2606639.31 1914267.945 3534487.978 2510504.504 1648513.633 3843797.092 3748692.199 3153139.299 2957621.309 669439.8548 807301.2341 0 583691.3789 1737307.054 950496.3431 4095289.428 3989769.705 2147533.666 2211898.167 4760359.786 1790956.218 2008679.293 5155384.575 2298505.546 3456177.622 2219273.555 2549147.753 3202539.747 2479503.393 4364948.969 4680411.52 3263468.902 2298475.701 3243953.268 4839591.777 2294783.832 2006265.242 5888438.645 3894362.029 3031115.675 3220209.269 4550222.789 2879504.974 2674703.084 2294837.837 5710902.791 3674967.825 3437170.77 0 4265992.43 1776746.202 4016054.062 2815953.387 1440894.878 2807581.575 2551928.823 2977047.085 736339.8956 1112437.241 785009.9582 900191.8889 1144938.518 1452731.996 1622978.181 1629175.828 5841056.845 1182945.433 6039394.12 2143213.472 2248485.681 3557299.602 3787159.986 4132005.781 550576.4107 4277818.017 4315798.031 4734792.352 2627125.451 0 2865389.848 3001258.099 3229581.342 4114286.736 2117716.849 2171581.281 3172937.911 3725831.036 2233972.748 3380627.031 2947182.547 2963842.065 3767945.961 6494580.08 4156891.701 2355067.551 2686781.338 1750885.738 5655259.909 2307023.362 3376682.788 2946237.231 3884528.292 2052709.678 2718447.606 3441980.995 758176.4899 1053287.729 500012.3239 256717.5609 1556520.071 309895.7161 1513498.854 2299849.32 4510396.147 1018962.782 2111101.017 3070788.271 4081953.906 2553477.451 3911169.202 1767822.988 3367024.313 3279364.892 2942402.931 5824652.956 3490438.617 2229780.431 2626516.154 3378992.463 2215201.423 1139432.131 1429582.772 3004768.169 3351869.796 4295535.478 3126618.572 4375576.983 4617883.674 4141092.753 3485288.525 3918107.755 1712786.856 3972115.469 5944124.222 3729216.417 2558162.838 4475550.449 4522773.81 2745103.09 3097985.088 772841.9729 1412304.433 756066.0452 2426844.338 C08992 Tremetone M+H Unique NA 203.1059 52.2 3 203.1068_255.3 485828.9853 603230.6846 788718.0653 576375.6319 948265.4368 781668.2047 534028.1671 651097.3917 433910.0575 286473.9987 0 831753.557 517842.898 769619.9522 754717.8909 1098995.25 706108.6837 728630.0257 457113.6571 983627.3087 447118.8858 531845.2113 566051.2034 1019029.164 935488.9062 698200.6679 670831.4734 825461.2237 522984.0475 0 733509.8108 703674.5605 451840.7521 733061.1443 0 886686.7617 762200.72 1000460.488 550002.1175 389182.1378 759187.6506 664749.5196 995059.0473 315871.8528 549896.7936 255711.2269 365346.1921 513848.9073 683668.1124 696825.97 736173.8561 517126.2548 828699.0983 766668.1354 966993.7964 886895.8106 415914.5499 685189.5031 1058291.877 667941.3067 892565.4116 473609.8298 955477.7452 794066.6537 644655.4328 552981.0082 631850.0353 517987.6761 652229.3985 587643.6466 647569.1325 537940.9116 464860.4634 224026.253 552105.7481 881775.4489 1018355.931 805228.8266 542649.5237 690991.3816 565520.7723 732182.5261 535730.8348 355144.1774 665311.5723 0 927447.6737 471045.8747 660283.5892 751935.0089 538913.9421 353976.3251 597040.9212 748215.2432 780408.4617 751946.5113 454746.6257 871580.4961 549339.6414 737337.8847 467830.4297 485172.2324 691794.5384 489317.2747 628484.4423 292058.0736 781830.6564 942642.9305 745269.9789 0 795066.4114 899487.3919 484537.2844 440040.3278 582919.4112 0 733992.3289 654117.6612 608021.5412 433281.4987 315167.8594 848679.3796 664695.8793 1037139.092 371531.7616 664541.232 601274.8861 604751.3118 974405.5468 796976.3912 612530.4708 419538.2418 889988.4712 400092.2467 820796.0709 201974.7816 546109.7383 525338.1132 631689.6171 552685.1971 844359.5268 1467180.722 661847.1732 1075694.777 686875.3084 730546.9645 627765.2097 872336.5914 455685.2062 681281.798 439285.8741 802783.5348 712927.621 735359.1096 225012.5351 403140.0273 642058.1788 699157.7746 614049.0263 646300.8393 493322.2996 748677.0189 940303.8522 393807.0503 0 733956.9362 263874.7505 526416.2928 493343.4728 678453.3576 834638.1689 1002292.072 904418.2892 753227.9677 550433.5771 204583.004 762986.4154 462990.1243 202387.9327 668955.7412 1016333.336 1132087.659 651951.1491 950569.5429 603912.9299 719659.9515 619246.6687 642228.6592 629082.3254 540062.7509 685298.855 C08992 Tremetone M+H Unique NA 203.1068 255.3 3 203.114_60.1 1972839.366 0 0 0 4332056.206 3927603.77 1922216.804 1607757.75 1691988.204 2335128.744 2041088.216 0 1914688.174 2340594.891 1799828.971 0 2178079.975 2462846.724 0 2100151.265 3230621.412 2333502.5 4911667.193 2578776.067 3881278.481 4134685.958 1833455.688 1880083.521 1707308.63 2383553.591 2278341.976 2544800.129 2253871.862 2325957.158 0 0 2350166.796 2689094.811 2295000.509 3272588.344 2240005.183 2654973.651 2285549.622 2025019.019 4935792.695 4001776.905 0 532263.1439 0 0 2546038.393 2642738.832 4785473.212 4783979.547 1923780.502 1890977.883 1780294.867 1446999.797 2080467.504 1415020.421 2003519.507 1915976.561 1826122.736 1963484.639 2305525.499 2376506.169 1833093.822 2498806.467 2409745.092 1947323.965 2311099.044 2513458.651 4859305.009 5060580.535 1815114.78 2047666.025 1845521.475 2706802.832 2178509.275 1463779.41 1765408.076 2538054.587 2219435.976 2311394.258 2510689.637 1535087.39 1897209.305 1824372.307 2596617.705 3095048.072 3048336.517 2658277.635 5348989.749 4639432.968 3011111.883 3298522.062 0 0 1323719.846 1383566.316 4907768.993 4583878.454 1686709.03 1512553.985 3221227.267 2220296.792 1930519.721 2121463.188 2012497.434 0 1776197.616 2407428.911 3136388.7 1905831.857 2053124.428 1764369.069 1993163.637 2035572.924 2305195.643 1909412.375 4626798.754 4671826.508 2822976.4 2662118.124 1693454.322 2273195.876 2479462.198 2936401.325 1576675.336 0 3165841.529 2530418.126 2283145.299 2678952.618 2275618.496 2524231.011 2259080.895 3139483.507 2924346.633 4008089.432 4607818.229 4547731.246 1410744.269 1409912.469 0 0 320938.0419 1037981.82 4398724.705 4149872.352 1939649.431 2514142.189 2459899.993 2995377.725 2785775.99 3105741.292 2277954.256 2329149.122 2160488.968 2115327.983 2635879.815 2323114.914 1253866.099 1363530.734 1428346.436 3100365.498 3543708.905 4071670.099 4303180.516 2940291.518 3271248.901 2979670.551 3436152.992 2524942.464 2863156.778 1977137.525 3638246.848 2745031.443 1090023.639 3535649.952 3392066.055 2586401.726 2681859.325 2378927.01 2405033.04 3929557.912 4091491.135 1034412.988 709386.2317 0 1234109.434 C18509 Dinotefuran M+H Unique NA 203.114 60.1 3 203.139_52.1 9281353.16 22644117.8 17034097.12 15847192.08 7128841.576 8170716.363 6026152.526 10769481.49 116388123.4 11667215.39 17768069.92 17654945.06 44635020.19 9323844.54 12820406.45 11488107.06 12767862.28 8933472.53 11351073.69 11144100.69 13867504.34 6262092.794 17258698.11 15049847.89 6680352.463 6658908.608 42483760.22 10280464.42 10057410.71 13164588.79 17050484.06 12471840.7 16832185.78 20750395.19 13035674.12 43943255.79 20439697.49 15718942.71 7868714.68 48213487.75 11417506.07 14364343.13 8917397.631 6815580.41 9602718.228 7041601.32 17095241.66 14939517.68 20471655.73 24003561.74 18560334.36 14024594.96 4669733.179 1886435.232 9274908.238 0 14358273.39 7370387.956 9997586.781 20305751.55 3799527.754 7099709.084 24170793.64 8380962.506 10063697.28 12386773.05 16203988.55 11901376.47 65380186.09 21521731.74 14692089.64 32904054.74 0 0 22684248.75 26802875.4 24935707.73 13205593.76 20255013.53 22841634.05 16400719.89 12636333.28 12369701.22 38600527.62 18524757.2 99504034.4 22549198.2 22013728.47 13021762.87 17282732.76 15561061.36 8096069.609 5486915.964 4731379.956 13437312.94 14407308.03 23374417.25 15524096.71 12375368.11 10819364.06 6409757.794 6956013.202 9787819.236 20047951.09 33739573.23 10186063.87 38887123.71 13475867.56 10080755.57 123793777.5 25350043.78 13897155.52 15795320.78 10756729.09 17408573.25 10239317.85 11614523.28 10728337.91 13827893.89 11887958.5 5941272.2 6184782.173 14797730.56 10712351.11 17844955.36 23505280.73 10812908.24 17401632.04 28701720.43 38096554.62 18898219.24 22790499.94 30235162.78 15701489.05 37819801.29 12250250.93 13953396.97 14237710.81 4759487.115 12936439.05 8425715.638 8762990.011 9911680.228 10053297.24 17085684.03 23363249.65 12973046.27 10285201.81 0 0 13000411.05 2690226.87 25612390.92 7247639.418 33374395.96 14595545.42 18871011.25 10045049.89 13614546.97 33354875.18 30919068.71 21293078.98 2457020.949 1699270.016 0 39075263.71 12825777.47 0 0 15507508.89 13044688.61 26098930.8 13860831.9 14121357.2 30976300.67 43736194.58 22929968.54 17866806.68 35897864.05 8724105.504 67505998.62 25613679.47 17077016.51 58460598.73 44457640.74 0 0 12168170.87 8098905.186 19246389.41 3691224.238 C01633 1-Decanol;n-Decanol;Decyl alcohol M+2Na-H Unique InChIKey=MWKFXSUHUHTGQN-UHFFFAOYSA-N 203.139 52.1 4 203.1432_10 0 642025.6063 388025.5872 342943.5702 0 401005.9711 0 399150.5387 0 0 0 0 0 0 421492.1568 0 0 0 0 292442.2698 0 0 0 0 0 164466.8882 0 0 0 0 310779.8945 0 0 0 0 0 0 0 0 0 0 202710.2858 258875.8926 0 121098.2351 0 0 105251.7544 207248.3848 79509.97091 135618.1756 151015.3406 1955892.861 123096.7257 151477.7652 106554.9605 164267.8849 132448.4347 110452.3383 83320.78014 0 97478.96474 0 0 141034.8571 143366.1892 140217.5782 115435.5367 115113.9781 0 118456.8561 97732.13934 138219.8424 138581.996 0 97379.8463 0 120348.3022 87687.36973 158191.8225 80970.36705 115271.1077 84158.67666 104943.9658 80097.51015 0 95096.66471 137472.2281 101391.8378 0 106073.4549 189127.7869 136996.3572 114155.321 148583.2252 170691.2461 160372.6842 0 141318.5319 308556.425 344986.0303 308625.8251 0 0 0 0 0 0 0 0 0 0 0 0 0 242909.3808 0 395212.6462 0 0 281492.4302 301685.8159 0 0 0 0 0 0 197177.4415 0 0 0 0 0 0 529614.0896 0 0 0 0 148213.6352 358312.2088 342898.5844 311351.4797 125301.3989 109489.4902 77800.88552 121244.9523 48457.29788 97094.86272 0 90116.58214 92965.56118 47035.79628 0 0 494913.3768 664682.349 0 0 48314.37584 0 0 0 0 19600.61625 78923.09741 31540.45779 72828.74234 0 22655.01458 42576.2054 109795.5027 0 28808.25652 78719.91904 57665.93413 34944.69143 94001.24797 0 0 1323687.651 43220.47504 0 0 63330.15363 56313.77711 44546.61228 43593.4667 8311.64266 0 C12288 alpha-Amylcinnamaldehyde;alpha-Pentylcinnamaldehyde M+H Unique InChIKey=HMKKIXGYKWDQSV-SDNWHVSQSA-N 203.1432 10 3 203.1503_79.7 43073776.37 42235842.72 31705788.53 39069272.22 42541988.63 33710413.99 6567844.953 27995666.46 160735723.7 67770110.05 63606347.26 104120527.2 71502071.07 59751458.75 44245017.59 62178467.48 39505466.18 10494571.89 30832991.91 30719963.52 68975024.52 55937280.64 17026084.75 31373218.92 27560881.1 20741999.9 103409865.8 37629275.09 34403892.69 35356329.39 38474109.16 19243146.13 52114175.96 47557111.3 28692445.48 112327179.6 59885737.83 48865223.64 17982830.67 50409538.97 26608718.05 59971873.61 35454942.31 38543437.28 21162535.77 30493426.96 30334777.09 30643104.06 46912218.87 66290580.71 43957089.89 51431702.09 6332122.027 6953328.378 44503466.66 21405860.75 34287811.9 17299489.47 23808527.97 66665974.75 14903291.85 35396928.57 80005861.47 25531314.8 37540217.07 16200854.07 26351179.88 32558712.12 112135326.2 39189456.78 29665033.51 45770575.91 5767629.738 7993392.896 53625108.34 84116124.06 30912785.54 21814976.31 42589206.44 44586462.83 31991945.92 25788503.66 78805247.73 105098051.9 44236461.96 136624477.3 46879367.83 41353707.8 27649858.99 55005050.97 28020611.61 37560535.82 33128404.93 34261180.84 43134024.39 50859236.78 49143457.63 39277377.13 34726445.34 33613191.2 12675783.28 12640126.38 35017628.21 42203227.85 60270132.84 32557568.4 39482468.5 33534138.16 48403601.21 155566159.4 43619251.98 21468128.31 69761354.07 48023128.05 28502656.22 25346767.26 25557481.19 38804492.4 40302964.36 31545600.89 12088733.15 11985091.62 44093837.58 32076761.15 19242076.41 77154187.16 25602736.08 52695208.35 92418504.96 56086255.41 63530068.46 40392250.96 58157279.45 29933848.01 144174226.1 27511648.28 36205917.75 35413857.45 23997789.16 29582951.57 28622646.34 27109294.99 31987377.37 29506642.15 44460705.37 44424492.98 37699191.08 36068617.58 8914764.596 9485547.455 42003536.84 20367719.77 29596477.14 17414450.49 32168370.61 51655592.12 36425392.66 52071978.56 26154533.91 48697585.06 49282822.06 77434598.62 10925670.22 11942904.68 11237276.58 56338856.07 27953709.52 9568374.37 8981039.941 74921517.93 36579009.21 47084438.94 23256488.33 72699969.13 79646342.81 90577490.67 40735524.69 22208556.08 36879166.78 36607202.85 132361308.6 41978835.86 42338032.12 76236870.57 69031463.31 27912284.79 27300900.25 33453789.03 31785057.09 45543758.28 112323774.3 C01404;C03626 Arg-OEt;NGNG-Dimethyl-L-arginine;NN-Dimethylarginine;NomegaNomega-Dimethyl-L-arginine;ADMA M+H;M+H Multiple NA;InChIKey=YDGMGEXADBMOMJ-LURJTMIESA-N 203.1503 79.7 2;2 203.1643_25.4 0 0 0 0 0 0 0 483840.9278 0 0 0 1115828.56 0 483088.1846 0 0 0 0 606210.9419 517888.0202 0 511139.2404 0 1745621.647 0 0 0 2550654.574 0 0 1087791.744 0 0 0 0 0 0 178137.6015 0 1682971.698 0 0 0 0 0 0 0 0 0 0 0 0 0 0 862641.9692 162564.4382 0 670306.357 2286468.287 1231890.317 0 361523.1766 1379132.202 0 0 533040.6063 1429354.06 0 695414.8805 0 2872690.069 531582.9857 0 0 0 0 0 0 383416.3496 0 0 0 0 0 0 0 0 0 905301.888 0 0 456897.969 0 0 0 0 0 0 0 0 0 0 840823.5421 690783.9498 0 490500.5252 1006508.609 1263525.341 1414412.309 0 0 0 0 0 921818.5308 435303.1379 4754562.628 801748.6452 580263.2025 661393.2967 0 0 755824.8313 0 822393.0249 0 735510.4997 670388.3659 948687.4235 0 0 0 0 1064547.097 0 561366.7968 0 0 1033780.404 891141.3832 0 0 0 0 0 0 0 0 0 0 873469.5888 0 0 0 751490.17 0 0 0 888308.9861 0 783247.0655 0 0 697023.4852 1845785.711 0 971704.8806 0 0 0 0 1199576.915 1152990.792 0 506696.421 757249.4714 0 3009652.243 0 1242063.637 0 1923712.266 0 0 0 0 0 0 0 0 0 C02290;C06850;C07345 L-Carnitinamide;Bethanechol;Betaine aldehyde hydrate M+ACN+H;M+ACN+H;M+2ACN+H Multiple NA;InChIKey=NZUPCNDJBJXXRF-UHFFFAOYSA-O;NA 203.1643 25.4 4;4;4 203.1755_41.4 0 0 0 0 2055726.961 0 1824414.154 1172207.574 2575610.902 0 885637.4542 0 0 1773219.703 1977730.593 0 946935.907 730162.7581 0 0 0 0 3402703.438 2273459.99 1451186.22 1325492.438 0 0 0 7278998.896 912850.057 6189457.86 2526998.865 0 0 0 3932421.52 2361388.803 1565959.261 0 0 977389.7894 580036.868 0 2116278.981 0 0 0 0 0 0 0 0 1270824.842 0 633051.0853 0 1964830.051 2025302.332 2100209.5 0 2249848.639 2431358.32 0 0 2876175.473 0 0 693347.587 3709078.343 0 3724087.715 0 0 4071509.251 0 0 1631946.425 6689985.517 2765526.244 2100122.192 2587323.49 4626365.933 2324592.251 0 5932339.337 0 2649668.233 0 4552380.735 0 2813060.094 2383931.859 2005561.751 0 0 0 0 0 0 1104788.908 1028206.205 2117077.006 1689160.772 1942190.712 710654.3612 1819111.039 1895124.391 0 13166095.29 859227.8626 617613.0283 2998453.911 0 1214815.333 871826.4882 1270920.283 861025.1236 999185.1907 0 1321362.392 931615.5983 0 1749859.235 3214695.434 0 1929281.57 1333628.414 1980643.862 620326.0753 0 1766005.312 3544988.296 1481303.178 0 1646180.48 802688.2329 625429.6445 0 1507881.346 1706082.817 1539441.064 0 0 0 0 0 0 691865.9249 963286.1789 879352.2979 876090.3658 1309966.404 2179651.756 1756584.22 1240712.211 1522710.29 0 1844043.381 2282228.781 1465200.995 0 0 2377038.05 0 3755766.479 1306305.588 589427.0858 450464.8499 0 1594539.902 0 1467071.137 2334608.651 0 10411164.41 1763741.619 0 0 823712.9239 0 2865157.037 3582438.397 0 4878139.098 1245636.565 1634376.885 0 0 0 0 - - - - - 203.1755 41.4 4 203.1836_31.8 0 0 0 0 0 0 1854203.309 9983019.044 9879704.667 29746664.32 21022439.65 19427654.73 804440.4407 12968370.44 14844969.81 12296467.93 5902476.139 5041102.547 14136278.5 18241616.56 6482252.375 19962949.48 14043454.41 16249016 0 0 43790843.71 22045560.24 43568312.97 0 9210621.047 3906634.137 4555706.626 13070728.67 2517206.327 0 32482367.62 19318132.42 25862265.21 42361188.19 21188813.76 39918073.87 7432875.17 18934788.87 0 0 0 0 0 2889588.333 1656220.285 2013719.422 0 1656123.716 8283561.75 7235764.337 8565811.651 15822369.67 10589169.44 11763448 27140985.28 23798099.78 12226619.84 28930925.37 23171816.65 19581062.91 9278575.328 31242696.83 37418706.98 23157687.51 11815892.01 18177363.98 1670931.37 1694239.385 29707827.15 11103166.71 53059960.95 20537110 33543383.91 10102781.62 11662964.29 8036743.526 15700688.96 7272304.856 6114754.856 5980936.216 12193706.03 10322356.72 7165800.78 9665075.266 67642470.23 6360674.039 0 1757209.313 1686621.528 1684031.201 3099051.575 1707775.615 423102.1846 453573.8158 402224.4553 398496.9742 12815844.37 8033963.598 2585880.02 8585921.285 4876540.854 8109560.477 21400348.98 8046389.042 4853910.166 5491489.611 8800688.217 10852600.78 9470418.587 10412563.6 8429916.148 21197982.05 12315704.61 40128623.2 469333.9242 403195.5787 17538349.72 25989988.33 20921802.91 16377001.56 18122647.81 18861203.97 32432052.31 8220393.092 20609312.3 15871602.36 29133289.44 24998039.02 14672744.34 9192930.562 19343543.78 33004094.69 75538251.57 18522839.89 429661.9666 390780.008 430275.7774 414487.3802 2008849.313 5195352.446 2567770.106 2563856.056 2664710.47 0 30766431 18281799.99 44492154.6 19436850.2 9952527.707 13679151.69 5125921.269 0 36315717.79 17428612.79 28097200.88 20901771.18 0 0 0 21718256.88 8959175.919 2518915.137 2530688.279 15546952.41 10182348.77 6421085.114 8452514.759 7592990.799 6195447.053 0 4983384.405 8958019.197 7328148.678 6325248.941 10095272.59 18605715.84 0 41618228.76 56096530.47 2564486.685 2570135.555 2553544.313 0 5262489.089 0 C19325 11-Aminoundecanoic acid M_[+2] Unique NA 203.1836 31.8 2 203.5248_125.2 0 3843886.3 1887476.471 885342.0094 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3875513.294 2167274.725 3083998.599 975519.7779 968540.752 1065659.892 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2018423.745 2031744.615 1394549.561 1353101.967 1462213.579 1345199.767 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 922094.6984 915011.0663 988297.709 660334.4606 1058045.388 1373289.303 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1049539.668 790188.6139 1127438.326 1874993.048 - - - - - 203.5248 125.2 4 203.5634_121.3 0 0 0 0 4706817.888 4665414.037 0 0 2875176.079 1369668.209 1819216.605 3481375.658 3055805.788 151232.2224 212596.1353 2030864.959 1300808.779 0 1438900.117 5720.923168 1490012.704 1429506.566 218296.4222 205474.1274 5639373.802 5312354.4 471782.3747 1738112.376 929813.0833 4951993.996 1098275.464 1135690.602 2106829.017 845758.7796 546462.127 12602309.48 2870986.767 797792.0064 555299.9797 836015.1376 0 1208212.072 701801.6087 774282.7231 5498393.217 5616023.879 0 0 0 0 0 0 0 994942.8004 392048.1894 0 2240975.438 1549808.389 0 1595436.568 485623.5947 1078474.9 1647092.279 0 1529471.965 1720377.686 1630259.295 1577808.83 3046485.407 1524806.238 0 3633294.811 451042.389 0 4493233.287 2976812.319 1047151.191 0 336039.5687 3931548.73 1427386.388 363600.6295 1550252.744 6971137.788 2469115.782 5830697.483 2954650.944 4090844.454 1404656.859 2964962.853 2417427.464 3360723.945 5767179.043 5151550.678 0 0 0 0 0 0 862085.4747 882189.3939 2300771.76 1329411.956 1706923.199 1113986.465 1037870.604 1275171.715 1480795.793 17075333.36 1515502.922 1068802.101 2844578.877 1244628.304 857763.9014 1015543.4 952695.0912 1468260.677 1649246.125 1313200.006 887093.5415 873473.4254 1699880.8 1237109.899 2240888.497 2758892.058 971378.7636 2739353.173 4071796.026 1465441.941 3083705.195 1999087.31 3212372.187 882213.3718 3613292.748 925324.0907 918889.5755 1239232.831 1112601.297 986119.6247 1918158.551 1579638.933 0 0 0 0 0 0 0 0 3534204.408 0 0 0 4115404.533 4863399.977 1083469.747 2412455.38 2018546.315 1923495.521 3372927.536 4872683.091 201066.688 2528103.932 2142938.108 6456082.802 890148.378 0 0 54001.08411 179545.1584 1431667.934 1049584.195 4478786.999 5997615.34 2300826.838 5874272.334 0 3315917.051 0 4095753.249 336045.1362 1638539.513 5216229.106 2634700.534 2502777.93 1349884.293 0 0 0 0 - - - - - 203.5634 121.3 4 203.9646_69.8 0 1131360.847 436854.245 498466.6858 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 473616.7953 570093.4958 0 2429845.131 652734.4528 1350422.007 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 779639.5821 691879.4323 831760.4463 1030149.65 0 228853.253 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118663.4667 176943.0751 4338100.829 725541.6373 274367.3701 353534.0607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 875397.9115 749197.9836 0 C14846 4-Bromo-35-cyclohexadiene-12-dione;4-Bromo-12-benzoquinone M+NH4 Unique NA 203.9646 69.8 4 204.0087_100.8 0 2838047.725 5005915.03 3131115.377 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5819878.799 5815466.154 6952813.016 1407720.558 2178989.349 1875187.286 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 656572.4585 4575757.688 0 0 0 0 0 0 1782272.691 0 0 0 0 0 0 0 0 0 0 1629392.295 0 0 0 0 0 0 0 0 0 4825033.424 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 910059.8831 1042370.129 1063768.698 782984.9253 2457412.136 2502670.97 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8628028.877 0 0 0 1415059.557 900019.1077 1895867.069 0 - - - - - 204.0087 100.8 4 204.02_146.2 0 1622432.793 1751149.012 480712.1525 1329541.592 1354628.773 500873.93 0 1290535.012 1413119.732 1460872.204 1406243.596 1328942.1 995941.8293 0 0 0 491177.159 990756.8458 2243049.899 1313976.459 1310054.627 2187089.608 1212337.43 1255545.303 1333163.112 1605690.981 371441.0365 0 0 0 726075.8732 899289.6241 1187110.762 1170031.139 1182885.386 1450304.076 1570155.604 1580664.251 1632962.453 1195420.894 0 0 0 1570687.049 741240.3216 0 910312.26 975864.2619 699177.0766 434024.0993 443316.1946 1926197.399 1622242.698 492275.8557 274567.0892 0 467778.582 961295.8451 1190481.313 993798.7805 1829706.311 1597454.154 1382051.193 1531706.948 1839460.049 2251830.046 897193.7107 1147756.381 1522812.136 1772879.481 1443095.059 1636133.173 1694140.725 2539059.606 1231877.557 543094.1162 327051.0218 0 0 0 0 0 0 882965.8008 824096.015 1428572.119 1071247.043 1210870.27 1365359.286 1348017.169 1409669.441 1067856.753 793414.6875 0 0 338379.306 689539.0584 609643.205 129808.3014 1683582.948 2035314.798 1355476.372 1416968.914 1286664.03 1383694.019 1329080.766 2497392.704 1127509.365 0 117896.4905 0 0 0 0 0 371590.2461 864765.2143 1050122.773 1191486.261 1721204.418 1771371.104 1280021.631 1240970.818 1085972.56 1253373.5 1081833.06 303610.2032 0 0 0 450197.835 746161.2478 932989.4202 951463.9989 1446709.899 1431335.082 1127370.466 0 1797166.574 1199349.656 296332.9449 0 0 0 0 0 266232.1397 1379364.526 1394996.866 1259921.848 1398403.933 979295.9548 2299404.273 1352741.492 831655.5102 0 0 0 593528.4059 846550.4199 1670324.023 969293.66 1139208.475 875071.3878 1421047.203 1926715.33 2456894.809 1645707.27 0 0 0 0 535748.4871 718691.9721 1053340.797 1128170.793 1191868.58 1070956.385 1118928.225 831470.5077 0 579834.3538 0 0 0 638183.0999 0 0 445173.9329 946773.8478 C06648;C18891;C19168 4-Chlorobenzaldehyde;Quinmerac;Benzoyl chloride M+ACN+Na;M+H-H2O;M+ACN+Na Multiple NA;NA;NA 204.02 146.2 4;4;4 204.0283_45.3 0 0 0 0 0 0 481757.0122 0 0 0 0 394804.5191 0 0 0 0 0 0 0 0 0 1096569.79 0 337049.1125 0 0 564503.2499 1120130.134 268323.0935 0 1168776.384 0 1432614.013 1969936.808 0 0 0 0 0 0 290445.9283 0 0 823335.3123 0 0 0 0 0 751296.8914 950602.5174 3100743.811 342462.9488 312519.4102 268202.2678 1228896.314 1671599.307 0 0 315322.6679 0 0 0 401003.5593 551372.5007 0 546655.3109 0 2370381.174 765686.7367 743333.9597 300258.995 237386.2391 575307.4456 0 2344291.248 548662.533 626312.3573 0 456941.7531 487651.4192 0 0 0 1649109.863 871328.5347 0 1063479.149 246103.8102 552679.354 1705088.66 596091.3252 1286852.029 0 0 0 0 340817.726 0 0 445832.1414 310165.7101 748879.1832 1391065.663 567249.2709 531385.5951 1072741.927 0 0 1968166.022 0 459975.5442 0 0 678492.0295 741713.7459 495438.6281 0 1022975.6 0 298305.6806 583147.3451 1120985.609 0 0 829957.3786 0 1277814.525 3837351.99 2774434.775 702514.7137 812531.2383 1115607.366 660867.7086 2093209.764 529164.2276 810827.8638 506542.0282 0 0 0 659082.3648 2669568.962 0 0 0 0 0 499230.0117 294197.6485 364110.0644 909877.8438 1019158.439 1971493.672 523962.6294 758870.6017 0 0 845579.7627 0 0 0 0 0 0 546016.0714 0 96258.18156 258058.3193 0 0 0 947874.9474 1284050.089 1221028.815 0 1674253.462 0 0 0 980703.7918 0 1364750.347 1031827.768 1990733.241 409078.0009 593791.2726 0 0 0 0 C00197;C00597;C00631;C01111;C04431;C06050;C12838;C15770;C20449 3-Phospho-D-glycerate;D-Glycerate 3-phosphate;3-Phospho-(R)-glycerate;3-Phosphoglycerate;Glycerate 3-phosphate;3-Phosphoglycerate;2-Phospho-D-glycerate;D-Glycerate 2-phosphate;2-Phospho-(R)-glycerate;78-Dihydroxykynurenate;cis-4-Carboxymethylenebut-2-en-4-olide;4-Carboxymethylenebut-2-en-4-olide;2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate;5-Formyl-3-hydroxy-2-methylpyridine-4-carboxylate;trans-4-Carboxymethylenebut-2-en-4-olide;DIBOA;24-Dihydroxy-14-benzoxazin-3-one;24-Dihydroxy-2H-14-benzoxazin-3(4H)-one;5-Formyl-2-furoate;5-Formyl-2-furancarboxylate;5-Formylfuran-2-carboxylate M+NH4;M+NH4;M+NH4;M+H-H2O;M+ACN+Na;M+Na;M+ACN+Na;M+Na;M+ACN+Na Multiple InChIKey=OSJPPGNTCRNQQC-RUOZJJLTNA-N;InChIKey=OSJPPGNTCRNQQC-UHFFFAOYSA-N;InChIKey=GXIURPTVHJPJLF-UWTATZPHSA-N;NA;NA;InChIKey=JTWNWNJMNSJYDL-UHFFFAOYSA-N;NA;InChIKey=COVOPZQGJGUPEY-UHFFFAOYNA-N;NA 204.0283 45.3 4;4;4;4;4;4;4;4;4 204.042_47.9 1354845.792 2703022.254 0 0 0 0 2670309.902 0 0 0 1099078.069 1799428.014 1817624.2 1834217.995 0 1563316.604 1989477.94 0 0 0 0 0 0 3931565.198 0 1357282.942 755499.3692 5046323.558 1338209.303 0 0 0 0 0 1032786.727 2598040.985 3541689.782 0 0 0 0 0 0 0 0 0 0 0 1980567.753 3237826.802 3172662.751 0 0 0 702002.6883 0 0 671960.4297 0 1047824.318 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2801928.789 0 1388047.683 2181194.426 0 0 4318101.676 0 2242310.008 0 0 0 0 0 417653.7934 0 0 0 0 1255325.695 828263.7951 0 0 0 0 1785827.225 0 0 0 0 0 0 0 5415324.83 0 0 0 0 1188239.953 2286458.329 0 0 0 0 0 0 1367009.518 2252276.188 3024986.888 0 0 4500971.797 3167232.382 0 0 1535714.149 0 0 0 1114735.304 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3421281.978 0 0 0 0 0 0 0 0 0 0 1541206.709 0 0 0 0 0 3900023.418 0 0 0 0 0 2178172.898 0 0 0 0 0 0 0 804363.4838 2226074.928 C02359;C02364;C02371;C07088 2-Fluorobenzoate;2-Fluorobenzoic acid;3-Fluorobenzoate;3-Fluorobenzoic acid;4-Fluorobenzoate;4-Fluorobenzoic acid;4-Chlorophenoxyacetate;4-CPA M+ACN+Na;M+ACN+Na;M+ACN+Na;M+NH4 Multiple NA;NA;NA;NA 204.042 47.9 4;4;4;4 204.0492_112.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 997311.0186 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2985598.873 0 0 0 0 0 0 0 0 874977.1414 0 898969.2645 835621.9683 705534.651 656746.2537 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1328173.901 0 0 0 2656750.917 1663817.668 0 0 0 0 1305938.034 0 0 0 0 0 0 0 1866211.048 1755993.884 2230357.28 1841366.587 2296787.662 2103282.599 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1209092.907 0 1230494.695 0 0 0 0 0 0 1951900.689 2398131.927 2347633.994 0 C01127;C01163;C01278;C02167;C02514;C03666;C04480;C04484;C04553;C05375;C05946;C07600;C20485 4-Hydroxy-2-oxoglutarate;4-Hydroxy-2-oxoglutaric acid;3-Carboxy-ciscis-muconate;beta-Carboxy-ciscis-muconate;ciscis-Butadiene-124-tricarboxylate;2-Carboxy-25-dihydro-5-oxofuran-2-acetate;5-Carboxy-25-dihydro-2-oxofuran-5-acetate;4-Carboxymuconolactone;gamma-Carboxymuconolactone;Maleylpyruvate;Maleylpyruvic acid;3-Maleylpyruvate;3-Fumarylpyruvate;2-Carboxy-ciscis-muconate;3-Carboxy-2-hydroxymuconate semialdehyde;4-Carboxy-2-hydroxymuconate semialdehyde;4-Carboxy-2-hydroxy-ciscis-muconate 6-semialdehyde;3-Carboxy-25-dihydro-5-oxofuran-2-acetate;4-Carboxy-25-dihydro-2-oxofuran-5-acetate;2-Hydroxy-2-hydropyrone-46-dicarboxylate;(4R)-4-Hydroxy-2-oxoglutarate;(R)-2-Hydroxy-4-oxopentanedioate;D-4-Hydroxy-2-oxoglutarate;Allicin;2-Propene-1-sulfinothioic acid S-2-propenyl ester;(4S)-4-Hydroxy-2-oxoglutarate;(S)-2-Hydroxy-4-oxopentanedioate;L-4-Hydroxy-2-oxoglutarate M+ACN+H;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+ACN+H;M+ACN+H;M+ACN+H Multiple InChIKey=WXSKVKPSMAHCSG-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=WXSKVKPSMAHCSG-RUOZJJLTNA-N;InChIKey=JDLKFOPOAOFWQN-UHFFFAOYNA-N;NA 204.0492 112.2 4;4;4;4;4;4;4;4;4;4;4;4;4 204.0561_69.3 42523119.81 9588842.8 27066744.39 27614152.05 63294043.25 63753981.87 45431742.86 57130344.01 65574931.02 86881528.83 82888596.65 78736586.48 56875033.33 84330928.54 49803609.37 65615192.93 45727376.15 40355313.99 56060319.91 80049411.82 102318743.1 65815421.97 49314040.24 58600716.72 62100151.6 58618526.13 43569996.85 114112526.3 66231990.84 50685425.79 54492974.67 59155054.71 42772847.31 49506733.54 64272390.73 93635080.02 110455946.4 56548560.59 53639019.12 57512735.23 51273501.05 61212212.71 83200619.3 74149827.29 57335282.52 61574991.54 29395428.99 27493379.34 8776867.85 8232137.18 25139629.02 27130977.47 38960994.86 42369665.36 65058135.56 56096818.76 58970520.47 53024487.99 57264589.03 134884020.2 57800420.19 62834195.7 67058098.79 53408231.32 54127625.51 46147675.62 63508651.26 83542616.18 93749718.14 77176924.54 50501946.19 52906764.33 39997569.12 40909859.94 67689472.71 89765964.76 45679722.87 74563750.87 69111094.56 57221696.84 64173768.15 63684141.37 87420618.37 67153358.77 47775869.13 85290006.81 69794012.8 43035032.37 67111346.83 73945696.05 59438753.67 60716011.31 62314181.69 58009274.01 26679138.28 28202201.02 7519849.683 7392177.436 27495750.47 28987902.74 35946288.93 36529923.63 90853440.32 50805850.22 51122032.55 49577296.51 67206197.44 48825178.48 76964078.69 55614927.67 20615733.53 80241261.92 69700104.34 94208859.35 59024152.82 55743572.74 51165461.39 70322204.59 80685626.49 76859092.76 37046376.6 38320796.86 84772788.38 50736179.68 61757517.92 79375901.87 61318561.82 52588601.91 79620143.59 79621116.69 77632000.64 60909826.22 78876198.93 55092453.76 104785221.3 62353720.93 77188529.76 58850607.67 83648018.1 48533296.06 57880544.4 55757181.06 25107582.75 26129012.22 8779617.666 8300034.21 28206366.77 28006007.85 38403488.01 38897920.26 68134701.43 52746692.64 47302736.17 52144048.39 75934429.25 59355558.88 44534415.68 51079072.8 67729454.89 74846301.86 60088831.25 98907743.86 63900886.65 48175852.1 60938258.85 63019810.43 61144183.32 34362964.58 38139484.35 57986267.39 71614209.98 81357698.3 46660786.25 93679763.99 96504013.34 80115702.9 73056033.34 61680726.82 47910245.45 90515719.85 95053346.72 69438895.95 54524383.74 87793160.86 70672712.41 49623151.19 53420367.09 30053673.09 29837786.66 10899028.48 66506861.11 C11764;C18379 Sarin;Calcium propionate M+ACN+Na;M+NH4 Multiple NA;NA 204.0561 69.3 4;4 204.0644_45.3 0 1806073.775 3181921.282 2376401.73 0 0 814697.1675 2333134.517 0 0 0 0 9717036.563 6916624.327 0 0 3237533.961 1624159.12 0 0 0 2082539.461 0 0 0 553517.0373 1349688.294 8994638.932 0 0 0 0 1599823.234 0 0 0 0 0 0 0 0 0 2099310.035 0 0 0 0 1894789.808 1953504.059 1732492.615 1480023.168 2697861.979 0 0 0 3555752.831 0 0 4303342.772 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 986143.2335 4713679.802 0 1005990.667 0 0 0 0 0 7653126.187 0 0 0 0 0 0 0 0 0 0 2202075.882 1930775.495 1396975 1909959.658 0 1693017.561 0 0 978651.9034 0 0 0 0 360040.1971 0 0 0 0 11008620.74 0 5837929.566 0 4658130.837 0 0 0 0 0 3336806.347 4093872.789 0 0 0 4081055.729 0 0 1062222.336 2915320.703 0 0 0 0 0 0 0 0 1490515.382 0 1640559.904 1944282.286 2442307.507 3182922.818 0 0 4198769.177 0 0 0 0 0 0 0 10891943.64 0 0 0 0 0 0 0 0 0 3484040.726 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4398241.533 1405887.405 1405418.808 C00331;C10127 Indolepyruvate;Indolepyruvic acid;(Indol-3-yl)pyruvate;Indole-3-pyruvate;3-(Indol-3-yl)pyruvate;Anibine M+H;M+H Multiple InChIKey=RSTKLPZEZYGQPY-UHFFFAOYSA-N;NA 204.0644 45.3 3;3 204.0699_49.4 0 2183676.133 2068036.993 2593782.727 0 0 0 1846184.906 1799353.911 0 0 181600.6357 0 0 0 0 0 0 0 0 0 0 0 0 0 502401.0201 150136.053 839230.0322 0 0 0 0 1557156.512 0 0 0 1582071.423 0 0 0 0 0 0 0 378690.2191 0 0 1297151.084 1622600.298 1294399.863 834098.844 626132.508 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3086940.791 0 0 0 1850917.825 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 910250.3429 1615236.924 893498.1997 1079918.543 0 0 0 0 1601652.054 0 0 0 0 993815.5162 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1806920.261 0 0 658640.8476 0 0 0 0 0 0 0 0 0 0 0 0 0 0 901766.138 822292.8206 1630358.091 773825.6306 0 2099688.227 0 0 733539.9301 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2694675.346 792918.4404 3002684.509 C10245;C10835;C15606;C17211 Astringin;Trichocarpin;12-Dihydroxy-5-(methylthio)pent-1-en-3-one;2-Oxo-5-methylthiopentanoic acid;5-(Methylthio)-2-oxo-pentanoic acid M+2H;M+2H;M+ACN+H;M+ACN+H Multiple NA;NA;InChIKey=CILXJJLQPTUUSS-XQRVVYSFSA-N;NA 204.0699 49.4 4;4;4;4 204.0867_46.5 0 0 0 0 10956306.72 8977987.071 2630782.648 4261853.908 10025834.21 5082419.768 8715882.8 12809312.68 12516619.21 5809241.421 8816991.093 5671186.466 6205020.544 3082991.651 2909403.973 3454525.984 3935939.108 6800313.603 7009414.679 4428141.246 5911811.087 4917260.772 12474967.2 8570346.307 4831128.353 3124970.426 5949776.42 4694184.423 9667464.531 5671184.96 3644226.411 9502548.721 10094111.43 4706989.193 2984645.988 8192298.661 5150910.556 5607903.466 5718492.614 3992504.51 8048943.813 7275958.03 0 54377.07036 87291.46785 1657185.3 0 0 4198340.045 4282933.302 4282095.9 3062242.638 3716577.419 4747137.514 4339688.625 12984445.13 6091789.506 5030107.28 12983357.06 3066898.874 5984150.464 4085989.149 3799493.913 6163768.858 7323753.369 7648495.31 4616241.574 6699215.681 4504435.89 4667377.923 11707610.16 5343366.867 4299994.679 5706942.634 6531728.256 14471831.84 5657356.928 4955132.003 7114758.933 12950358.02 3164344.957 13487734.24 5815459.812 4954638.492 5919806.039 7696232.309 4773387.204 7653925.105 6866626.339 6993587.9 0 0 7563476.303 2683737.633 2844055.574 2605133.839 5708752.061 4516612.693 6361041.707 5246291.448 10657835.92 3082934.215 5851120.126 3227763.221 5581264.247 15191480.04 11625696.24 3536358.327 5187511.412 4848763.697 5114677.018 3164411.107 3836888.049 5458179.607 4629829.889 5217060.073 4238048.333 4430663.486 5582501.505 6922346.292 15126779.54 10023403.97 3919569.366 4309577.907 10612845.37 4835531.125 5075230.606 6574283.621 9636826.221 8227109.641 11047884.24 4069898.632 4606560.969 4394626.085 5742744.623 4354953.626 4689690.591 10266139.29 1702426.121 6028338.688 2622495.552 5466626.222 6244801.315 0 4753440.463 4575254.943 4125772.581 5021963.504 3554284.037 6128137.33 7963598.547 5271380.508 4001057.232 4480466.961 7435057.367 7095956.307 12937187.2 12805300.99 5399054.797 2504409.78 0 7919730.418 1603235.161 4744844.637 5452543.045 5724103.902 6344981.339 5884844.161 5761946.791 7147496.211 6154240.313 8549849.477 4606987.144 6435052.653 4553380.583 12055121.63 11342610.15 10990147.3 5026647.306 4087558.865 10029164.23 8940190.274 7437316.284 0 6977927.058 0 7248416.244 C12986;C15383 N2-Acetyl-L-aminoadipate;(5-Phenyl-124-triazol-3-yl)urea;3-Phenyl-5-ureido-124-triazole M+H;M+H Multiple NA;NA 204.0867 46.5 3;3 204.1173_60.6 18562465.69 0 0 0 98459231.22 97422431.84 35275639.72 28049606.87 25230077.4 32829096.7 34902531.3 16461006.75 24290325.01 51229593.04 31539313.51 28572735.06 40482036.12 47878724.82 34755437.84 46660100.51 55666461.05 46638649.83 101713951.4 50701877.09 93127954.49 97151188.28 38090948.85 47673126.56 37620063.98 35081851.8 50898683.36 51026545.24 45087691.43 43965851.78 40164734.76 49379083.69 63773018.93 52893382.87 52259208.94 55270788.95 52308016.63 62235376.6 45852807.72 49291592.67 100502661.7 97529728.21 0 0 0 0 39112176.58 45061085.93 117241707.2 115658600.9 25616462.76 14972278.54 12522884.41 16303604.36 21489012.48 22740946.23 28655120.74 37197301.2 34343099.61 31666116.42 35941028.17 43265749.99 23145557.37 42533356.68 21305671.34 26495105.86 38958522.93 40943095.16 114433907.3 120638892.6 25738081.84 32028415.27 31261775.74 34716395.4 36032194.27 15034350.35 17756481.54 39605771.32 45802729.58 20487163.58 52383503.52 11317368.65 24602595.53 31475949.62 54350573.75 57941885.97 63182006.6 52771216.15 137206115.1 131956776.7 57951030.87 66340213.45 0 20134126.42 29949260.57 30247355.28 54102688.92 55361428.58 32482942.21 34575594.45 33470792.32 38824550.36 37083249.01 39868427.53 37031216.77 27621710.91 33230864.81 37676741.63 37118434.65 37249524.97 36723210.8 37639343.73 37145319.49 38151878.61 37803784.06 37795883.08 55268773.4 55817058.32 41560791.11 40394846.21 32055917.28 37011809 39019095.53 40204583.82 33046958.25 316190905.8 39015803.59 38862921.84 37875026.05 43131500.81 38235654.37 41604586.75 40108221.05 44910249.71 40237712.07 50357156.64 55475094.24 53541708.71 30288919.41 29980597.07 19683358.24 0 0 0 83746505.04 88790203.41 41454721.09 54430357.4 45293124.39 50868671.58 58342242.01 54889590.9 52497886.33 46803070.01 36667734.41 30108304.66 54158871.8 49847439.9 13986939.75 22671578.56 10538902.15 62248458.1 57216625.76 90102573.35 88956237.7 58299163.55 61766425.94 72138827.17 70740753.81 52074393.05 65794257.1 30705239.35 78332095.84 62088189.04 24224174.04 75877731.95 64388291.62 59735656.43 51288899.43 45790669.72 46875830.4 75137815.86 82401682.29 0 0 0 0 C18722 Diphenamid M+H-2H2O Unique NA 204.1173 60.6 4 204.1231_50.4 1125169606 497676713.3 481494061 473790673.1 167998411.1 162719108.2 22391813.73 53242578.96 563245410.5 59825495.77 107587841.9 108235476.6 234626682.6 130064923 67306408.81 133972833.6 119844510.7 20286639.19 104138085.4 93488117.3 123855253.4 179576116.6 64859198.18 62003487.42 159855158.5 170165051.9 87665059.17 291210477.2 110873195.7 57516243.01 76014830.66 95175932.82 457728239 273589846.7 191742940.6 115835676.8 288271952.7 100081217 51930619.64 160510956.2 81167554.31 181353261.9 95181771.34 0 152612335.3 150246616.8 461339066 457231766.2 463408572.1 624480681.6 515085425.8 551667944.1 64802457.83 69385413.23 87809728.51 93092220.68 130863164.9 83819595.86 123855029.6 145114533.9 104453737.3 103630979 304120149.1 91059043.99 76794231.94 40705227.25 114664843 143520359.3 142400441.2 77569494.31 96318801.99 84870661.61 57170611.81 56033329.96 115925581.4 1050511278 209495755 91745750.16 227382431 165433802.3 181880489.2 90860482.84 195464227.1 147704509.5 173916992 376189454.8 17124248.73 52455481.17 77584799.6 164562046.3 137940371.3 157429686.2 118956007.1 116544264.9 501801993.1 498777023.5 563194530.4 547830468.8 523122384.8 588442106.5 2774145.237 7609040.358 452068859.2 391276475.4 184745474.7 72043798.04 145018660.9 43478064.28 155232868.9 606487316.6 302339280.9 16264265.26 195328426.2 74985202.5 56066114.33 28160230.27 68645080.26 49013207.01 61060651.89 141827977.8 2765072.48 6622375.281 65073479.65 145553311.8 362202162.6 162807206.7 9564881.537 391075337.3 484724856.2 349362493.8 120647913.9 152222865 160872302.6 186106727.5 153207392 36120829.72 0 28674046.04 145780296.4 18396949.16 64176414.63 66846393.29 542104949.7 538502947.3 610620306.7 391476605 478443552.5 448332257.8 60321621.51 62360101.14 226341075.3 90996420.28 118259357.1 68124967.29 145127234.8 83326071 123138290.8 145353566.8 63197897.55 127451634.1 261528992.6 125350145.6 183579961.4 102113343.3 59845935.39 230940741.4 107632646.3 62113263.23 60650125.68 137004036.3 149113409.6 98732321.12 120203480.5 109608358.9 223482784.1 346102420.9 72975599.65 104114666.7 232305847.2 112366755.6 156539672.3 134277027.3 119498151.9 476719574 105326080.5 96957809.68 95557060.01 415300645.1 440392074.1 418766100.5 1233953921 C02571;C02571 Triacanthine;N6-(delta2-Isopentenyl)-adenine;N6-(3-Methylbut-2-enyl)adenine;6-(gammagamma-Dimethylallylamino)purine;N6-Dimethylallyladenine M+H;M+H Multiple InChIKey=RDHQFKQIGNGIED-UHFFFAOYSA-N;InChIKey=RDHQFKQIGNGIED-UHFFFAOYSA-N 204.1231 50.4 1;1 204.1326_237.5 0 428573.7274 694017.6152 972928.9642 711008.155 676376.0357 607193.0642 644778.1886 0 0 0 0 0 634381.7204 1207648.777 1111588.372 689129.2495 1087346.099 846917.7252 486776.3116 1274331.431 0 965983.6382 1097546.021 916408.9097 1049742.012 1119253.363 1264703.087 1138329.758 700330.5629 1108821.679 779641.5203 882308.3373 0 1045953.16 0 901370.4354 1253732.632 482216.6261 900416.4501 1015857.701 811574.0674 862064.1041 1173194.843 1248174.265 907704.9038 0 890707.2907 1037271.427 1094657.938 972741.2681 826604.1833 390082.8305 979089.4062 1015155.15 969954.237 886851.608 548411.761 234117.543 1701075.563 836970.187 1208093.739 1988727.921 1287555.708 1080834.514 1280554.462 851002.1765 902084.0409 0 1067413.92 667827.1349 466128.1986 377424.0959 1003991.234 884232.0252 0 1046617.853 853284.1811 291049.0741 926134.3256 910023.236 560797.8707 0 987253.2562 1038372.215 0 645355.989 730177.1978 979986.2379 558593.9292 1050450.84 659334.6453 582399.5963 839140.6091 0 0 783279.1681 843905.4724 1454122.729 741480.0166 815776.7077 695796.8626 0 0 913705.1682 782473.1968 0 987722.9158 0 0 0 1112900.549 717281.7194 958351.4232 484353.6664 1281148.706 974007.9329 0 0 768845.5085 449629.0722 612604.7748 0 0 0 0 689964.7491 0 0 0 214501.3754 924933.366 0 1372400.024 0 860443.5678 1201377.942 825487.2222 0 173997.8419 0 564676.1142 890430.5529 1221401.391 0 500380.2048 749032.5738 1438390.67 445504.52 621723.8449 1510314.175 1184486.938 923931.795 611314.2489 0 0 0 0 898104.5739 0 0 0 0 0 0 0 0 627157.1422 786761.7448 850733.5152 0 591073.2075 590628.7774 0 0 0 0 0 0 1095278.254 0 0 0 0 0 0 1079577.941 0 616820.0726 873620.1211 0 C08155 Nandrolone phenpropionate;Nandrolone phenylpropionate M+2H Unique InChIKey=UBWXUGDQUBIEIZ-QNTYDACNSA-N 204.1326 237.5 4 204.1341_94.8 0 0 0 0 1119751.738 776860.0559 0 92623.28874 33961596.75 0 0 0 0 169005.1895 0 1180051.584 363574.8808 0 0 0 0 0 0 174639.5571 1035424.89 0 22017124.01 0 0 0 229782.5239 0 4157611.073 5037896.194 0 11242432.8 0 453796.9686 0 2850046.474 0 4102157.933 351169.1011 439841.4854 1281424.394 576105.138 0 0 0 1594203.675 0 0 0 0 0 0 0 0 0 1255900.27 0 1489464.982 0 0 0 950096.0998 0 0 36465122.08 0 0 0 0 0 1238129.17 21089522.23 0 0 0 566851.3862 0 0 0 2077909.224 0 1972093.262 1081435.405 341860.8142 0 930783.5582 0 505411.7417 594151.5831 447707.4826 0 0 0 847167.3336 869895.3109 749204.4368 0 724746.8279 0 3753837.233 1371280.395 827025.6957 2564331.342 807424.933 0 57284861.9 0 852292.2133 1779554.714 817727.7711 1637866.72 763470.079 0 0 0 879359.8255 725749.3845 778928.4373 0 0 1486753.148 6048408.752 0 4904724.616 4198807.157 0 1206467.794 865171.6801 1087451.87 745728.1093 1904798.103 756395.522 797430.9509 897109.0547 0 0 0 826834.7819 727037.7931 1084678.388 0 0 0 0 316732.1302 138184.6378 101896.8788 0 0 757846.8419 1785603.498 551019.9895 0 0 0 0 0 0 0 0 0 6839384.483 0 0 0 933264.8949 0 706152.0698 0 707635.2498 1292138.286 0 963292.6379 0 0 374489.0397 1103915.665 0 651796.171 50270787.24 1260799.085 0 0 0 1645426.722 0 0 C08155 Nandrolone phenpropionate;Nandrolone phenylpropionate M+2H Unique InChIKey=UBWXUGDQUBIEIZ-QNTYDACNSA-N 204.1341 94.8 4 204.1383_18.4 0 0 0 0 0 0 2176485.179 3359959.306 3280403.169 0 0 0 6678964.275 2848368.748 2061513.697 1707621.883 4869414.882 1967760.315 1533446.088 4817339.431 0 0 0 1362332.204 0 0 901574.1151 7315050.202 746535.1196 0 0 0 0 0 3392700.629 0 0 0 758367.8008 0 2433466.198 0 1793202.663 0 0 0 0 0 0 723573.4072 687942.0549 749622.8727 718970.8229 741721.0188 11622844.25 3593337.647 761608.9164 2843392.159 7363776.991 1820237.505 603421.747 688178.1823 770674.037 0 0 757636.548 763282.9782 737663.4274 745007.8035 0 4487919.578 1126066.392 754355.1914 707590.5682 752553.2951 0 786980.3977 2204808.692 1092794.685 734732.1907 0 0 0 0 973697.9988 0 705622.5685 690393.4372 0 721379.5937 0 694268.912 0 0 0 0 0 45930.83837 0 0 35667.47968 43529.94431 0 2432316.082 3211777.458 1389244.008 3159900.919 1229853.591 5253881.5 0 0 0 0 3320190.854 0 1013735.238 1028944.853 0 0 0 79572.38499 42018.75487 6657279.17 2740440.905 3391746.11 0 2030387.937 2380491.879 3960626.616 5611496.822 0 1077399 37266.44023 3766368.719 151600.4332 97133.82921 0 2394717.476 6664545.227 0 0 0 31281.3777 0 0 0 0 0 521420.1289 344570.9581 2925842.532 371415.6853 329473.8139 0 905557.6504 2712873.069 0 0 3809895.245 0 0 0 0 0 4632234.565 0 0 368819.0963 536362.9452 0 0 381569.1635 0 0 0 0 0 7906695.79 0 0 671999.0047 0 0 0 0 0 0 0 0 0 0 C09375;C10142 (-)-Carnegine;Carnegine;Dioscorine M+H-H2O;M+H-H2O Multiple NA;InChIKey=YBQKKTNDAXVYGX-UHFFFAOYNA-N 204.1383 18.4 4;4 204.1423_53 0 5235844.507 2317611.504 3535800.934 0 0 1359063.878 483887.2961 12493344.8 0 0 0 2302835.238 0 0 0 0 1086450.913 0 0 2807228.854 0 2063276.756 0 0 3522424.218 3981825.688 0 0 0 5238545.603 0 2999851.21 0 0 3133912.794 1928723.505 3003281.263 0 8617136.893 0 0 0 0 0 0 0 1494216.234 3466213.252 5344242.506 3858270.126 0 0 0 4594069.993 0 2167409.153 0 1016103.131 0 0 2173708.444 3174027.99 0 0 9308725.007 2339017.043 1237400.832 4700815.459 0 2703687.555 4409027.21 0 816202.6501 2855743.382 0 4571960.472 1397061.337 2471496.045 3783042.679 0 0 0 8077704.255 1280126.376 6693143.363 3746827.499 3027179.936 0 0 0 2628595.099 0 0 0 0 3623678.117 2606313.175 0 0 0 2536361.565 0 1250580.61 5560445.492 0 2868248.282 0 0 11662362.77 0 0 0 0 4640931.107 0 0 0 0 2014486.413 0 0 0 0 1222303.344 3826224.059 0 3387938.358 0 4414924.087 0 3187691.197 6195785.123 2727339.201 8515294.753 0 0 0 0 0 0 0 1047727.226 0 0 0 0 0 0 0 3383396.453 2529981.713 2068068.316 0 2958383.694 0 0 0 3035987.586 0 0 0 0 0 0 0 0 0 0 0 0 0 3188739.345 0 0 0 0 0 0 0 6418135.236 0 0 0 0 0 0 0 0 4627560.856 11990512.63 C17253;C18755;C19097 9-Methylthiononanaldoxime;Pebulate;Vernolate M+H;M+H;M+H Multiple NA;NA;NA 204.1423 53 3;3;3 204.1472_76.8 0 1531528.914 452719.7998 453495.4389 1728398.634 480215.1933 0 593530.3598 4616010.305 0 0 0 0 869422.3269 0 727558.8848 3054346.579 0 0 0 1256829.251 0 0 2169961.679 0 914905.391 2203103.159 1131376.827 0 0 0 0 0 0 0 2345559.548 843613.8952 0 0 871446.3605 0 840708.9876 0 1111788.733 0 0 0 286249.8461 840919.9914 485191.2995 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401253.8319 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 946053.8131 0 0 0 0 0 0 0 0 0 0 0 2414224.825 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C00487 Carnitine;gamma-Trimethyl-hydroxybutyrobetaine;3-Hydroxy-4-trimethylammoniobutanoate M+ACN+H Unique NA 204.1472 76.8 4 204.1535_78 3596515.359 3437121.476 2544197.663 3103937.873 2547534.502 2902617.367 261928.6422 1844240.62 14672819.87 5661209.467 4856820.235 8449637.204 5536344.986 5312403.934 3418758.807 4554654.297 2515945.142 286242.5765 2300722.308 2154549.24 4611619.631 4575657.153 562527.2803 2072088.171 1553694.754 1741103.216 8979697.015 3163069.09 2041378.722 2026487.568 3204584.455 1166379.656 3760775.419 4676841.533 2038494.719 11277986.34 5307187.737 3377886.315 1099721.74 3615690.602 1849330.955 5009714.66 1982985.736 2755057.998 1271724.522 1278372.665 2272879.464 1968987.373 4170727.784 5668330.408 3919904.489 3131592.961 0 0 3490168.147 1241822.468 3941554.312 974467.8746 2210910.603 5213695.887 518428.8191 2503602.658 8178928.221 2309564.507 3491956.872 402102.1599 1911804.112 1934515.416 9829069.733 2353758.148 2534082.981 3749018.397 704346.0827 530636.2279 4388036.358 7590846.698 2595558.575 1780012.874 3603228.454 3679201.539 2382900.049 2183807.922 6033332.517 9297885.842 3680840.775 10110310.27 3980799.023 3499268.242 2265538.353 3992310.041 1962387.212 3272787.679 1573920.109 1606658.193 2181002.157 0 4500416.802 2664817.116 2140782.578 1866821.545 970957.6364 821049.8421 0 2478292.052 6395452.199 2632603.129 2514075.298 2471827.28 8618048.479 12869836.19 0 1703487.962 4499446.753 2709553.97 2487522.882 1700970.117 1530834.708 2724822.044 2508510.909 2081560.364 903425.1003 778835.0039 2930714.227 0 0 5619508.398 1375321.186 2694778.151 6277555.506 3704722.912 4314227.843 3751365.873 3552357.286 2016495.631 10041176.41 1979702.129 2584481.953 2049859.846 0 1749382.477 0 1330652.687 1969613.161 1280539.462 2993318.771 3212405.245 2763126.413 2448083.953 310209.5002 0 3273999.275 2024398.116 2262983.637 1005647.972 1355483.851 3603172.833 0 0 962347.4383 0 0 0 0 0 0 1826854.969 0 0 936827.6236 5159805.031 0 996805.04 2128529.761 4948896.001 5450810.933 0 3986579.725 0 0 1713091.719 10233698.42 0 2514058.652 0 5093803.813 0 1723814.921 0 2527306.986 3414603.426 10192470.16 C01404;C03626 Arg-OEt;NGNG-Dimethyl-L-arginine;NN-Dimethylarginine;NomegaNomega-Dimethyl-L-arginine;ADMA M_[+2];M_[+2] Multiple NA;InChIKey=YDGMGEXADBMOMJ-LURJTMIESA-N 204.1535 78 2;2 204.1762_49.7 4499687.925 1574638.797 1411480.185 1248364.72 508600.0798 1578112.319 0 0 1854425.512 0 0 0 856096.8854 0 0 0 0 0 0 0 1297091.645 0 0 0 0 1432149.151 0 962681.8636 0 0 0 0 1367720.205 856398.4945 0 0 861996.3246 0 0 431773.195 0 1634800.777 0 0 469246.8327 0 1288017.139 1322842.38 1213969.531 894634.1831 1388283.292 1609050.866 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2086212.409 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 513607.0713 1217773.308 1092380.254 887348.5037 0 0 0 0 0 0 0 0 0 1390704.922 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1598659.607 0 0 548075.2683 995090.4989 0 0 0 0 0 0 0 0 0 0 0 0 0 853667.8116 912459.8108 942021.7581 780719.8372 1001694.72 0 0 0 579469.0851 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 962593.1536 777921.2806 3532212.943 C15125 N-(Cyclohexylmethyl)-N-methylbenzenamine;N-Methyl-N-phenylcyclohexanemethylamine M+H Unique NA 204.1762 49.7 3 204.1862_36.6 0 0 0 0 0 0 0 622926.1748 0 1099837.676 0 0 0 0 0 0 0 0 0 0 0 0 840972.0064 0 0 0 1230223.587 384770.3373 1419453.261 0 0 0 0 0 0 0 0 1045250.235 1570274.374 1787504.177 1554050.644 2655988.483 0 698674.7927 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1351431.063 1144461.333 0 2030135.543 1304836.895 821072.7434 0 1102433.741 1455941.306 894234.3605 0 0 0 0 1723346.087 0 3789389.438 1680300.863 1248806.322 0 0 0 0 0 0 0 0 0 0 0 5797245.594 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2165057.162 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3125087.191 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1279905.941 0 0 0 0 0 0 C19840 44-Diapophytofluene M+2H Unique NA 204.1862 36.6 4 204.8889_287.7 385498.9732 169128.2753 812248.8578 0 431150.181 653151.5726 520666.009 572694.6817 450865.3249 561117.9767 411821.9454 377728.1927 634336.8814 635590.8336 667305.5454 628802.7557 462204.9849 641461.595 718382.5381 596686.4992 743264.6267 456178.951 406768.5914 636588.6499 475961.5494 556670.4398 693738.4491 703813.0207 606439.0714 866469.7991 652630.3918 566361.9212 526720.361 588191.6974 761172.8196 707849.1493 422217.8799 648562.445 657403.1099 733197.6915 639670.553 575549.0853 446692.0602 527651.3592 626504.5329 653192.2998 403120.3257 328590.8326 338132.6097 489283.4522 781672.2247 246311.02 622441.3187 508371.5239 741653.9608 634111.4865 635377.0177 751449.3896 923941.5204 533031.7548 618169.9451 767588.9483 569964.7717 764189.5424 607985.0713 742152.7929 761218.1305 665886.5001 688426.5297 484928.0612 771909.7439 474759.0025 645290.4002 503564.7459 683427.6651 651584.4492 581843.5001 657390.5389 572813.4524 548767.3715 193532.3402 579022.8252 390523.2569 553928.0107 573115.9147 355129.2393 708277.6762 609661.4636 629346.5524 348481.3292 695278.0582 482946.2414 441786.66 190466.2029 430776.4399 385933.9354 632519.1116 521826.3395 521639.9916 685332.1462 626607.3221 823819.1736 693377.6574 817434.1847 541643.6549 736352.2665 437807.6985 899549.8187 547106.2052 192822.365 336668.6375 721310.2399 288937.6734 659933.0312 245244.5787 260673.5844 515702.7691 407725.6382 586957.4114 538258.8335 849964.0123 421609.3849 526303.0066 774288.1754 800675.1667 320948.9823 600328.6185 599503.1739 539990.7725 633462.9971 557095.5804 280035.1613 309454.5407 623655.6516 553727.0354 779317.2427 601552.0039 710415.699 420611.8758 765404.9292 489980.4518 268471.2961 615879.1988 623871.5626 561309.8326 544695.5631 444144.1211 477826.3863 503089.4216 440019.8566 544276.4725 670826.1401 924605.072 635339.2197 753442.9297 457802.3393 294521.6653 408853.5602 692611.3653 390291.6974 442720.7812 394783.3788 722531.0811 398248.0033 485292.6841 659407.7043 603222.4858 856807.1963 566371.0264 517857.0181 282830.2504 780257.2415 648298.5973 357069.8616 517659.5894 411221.9921 466586.848 574477.0075 367201.0907 523822.6439 451520.2574 696561.3651 520540.4806 388257.5402 571842.0113 467161.672 586539.0467 653622.7579 693089.9696 693834.0691 942912.487 - - - - - 204.8889 287.7 4 204.9156_51 0 0 0 0 1350272.848 1196890.244 747084.645 679038.9815 883177.7805 1380262.782 190053.6854 1122021.658 541764.9121 304535.55 722271.922 229610.4493 357320.401 290277.9887 374698.9372 111195.8307 785808.6063 0 301116.1767 353049.2362 1277364.197 1293972.775 725110.3228 915725.8012 332022.1026 992173.1854 1052208.663 885235.3724 1175416.417 0 242918.3353 850390.5889 1589192.682 489770.3645 290970.1824 171581.9263 2018053.885 345874.5655 1155814.814 0 1014107.721 1172489.401 0 0 0 0 0 0 1198710.065 1352346.902 59906.60798 793713.548 94994.59496 469072.9154 443137.4955 564394.8492 1235871.62 1438918.55 1601586.252 804492.6701 0 603287.5226 650670.8134 17766.92404 596414.1658 132274.3648 856820.1072 1531547.955 939601.0113 910043.6018 1076103.252 840623.395 209098.592 191209.1008 757791.0802 699738.7504 115861.2628 571829.3675 798787.8188 934706.2424 161963.6414 708556.4213 945600.6757 336147.6435 123315.5321 2818083.853 278118.8405 1215964.329 1337037.533 1205046.078 0 0 0 0 0 0 806182.7486 891325.7025 560403.2492 624970.108 1315573.961 1370685.43 2667986.486 401209.6634 0 1191925.108 1177294.292 968354.892 575784.5929 1745970.166 621920.6524 433846.7369 589636.3776 732360.995 390536.9312 500784.5088 820119.804 757115.1148 0 529242.4706 591256.5216 1241858.01 413784.1987 509597.9523 0 535781.9875 516392.6775 482350.0861 605170.3873 641527.8497 0 1056825.337 489579.2573 442138.1689 1819798.925 461252.9457 883520.6519 882259.4663 0 0 0 0 0 0 751545.3997 724641.0649 1159533.68 531500.3632 449146.2392 701433.5951 373082.204 383863.9304 546526.2843 0 389189.7457 570081.7386 1505828.441 0 288871.3897 0 0 899805.0755 456008.5758 725224.3229 771685.9115 404173.6536 0 266466.8052 0 382024.6248 1506652.043 2629935.911 397322.6171 1543686.322 0 642759.8058 1058611.204 537798.8547 303910.0595 383039.3142 668375.0621 957154.4373 837883.5268 0 0 0 0 C15648 Octachlorocamphene M+2H Unique NA 204.9156 51 4 204.957_111.9 530157.976 0 0 0 1477665.154 553636.6339 770213.8683 1004944.455 756684.4175 630579.7319 869604.2251 518790.0567 0 0 0 861574.3545 388871.5469 514681.6891 994300.8009 500679.1134 790832.5723 781814.3742 790854.2737 510535.5511 688958.9723 562721.7587 713911.0101 1350305.428 625896.8555 0 591572.2729 1577242.706 615003.7177 472832.0017 739267.2583 1796151.108 1512626.699 806417.5321 1159506.875 1238231.149 742764.0092 923830.7011 640077.35 1560280.118 1567888.218 1976669.465 0 0 0 0 0 0 477374.2197 815193.8054 866940.7335 1164043.473 928100.233 616212.425 938423.146 1418446.47 412364.6277 588253.7834 2054426.079 533322.9737 1379363.102 831649.3757 630514.7852 1045402.865 1270474.766 1095493.407 900564.1343 751772.5674 648463.8341 598326.5492 1334701.752 1666126.268 1048312.071 0 690987.0161 971232.0063 1075393.23 591539.4827 436161.7075 576432.7637 1666322.036 536267.1213 1081438.417 1486500.176 1139741.471 1877935.043 1316836.934 661434.4668 964499.0882 255061.112 0 0 0 0 199127.8977 0 519906.7987 492656.0802 1572358.984 945098.3203 981980.9096 608698.1937 363359.6903 850507.5011 665615.0998 0 1450899.861 1079711.488 504760.559 1131984.513 277560.5786 1134554.8 1030086.636 1190844.456 610720.0758 705744.3835 491797.0836 612346.6151 765349.6842 1081815.407 368108.2722 1006849.357 1177944.504 1649747.526 2206136.658 2475834.148 1787242.849 1537245.142 1236300.892 1121505.137 554239.3714 1410854.529 866776.7249 1510346.194 833090.3947 873373.2189 1450711.526 1090009.233 226155.8069 0 0 206427.0868 275831.8229 250686.4439 370008.2473 452486.6226 1050359.009 569003.1926 578735.3226 380995.0925 271020.5205 1825962.578 0 1164268.541 591073.0722 763294.8001 1589477.127 1718540.849 1432986.441 1351855.281 1205174.188 749795.1194 873603.6223 258566.7196 368013.3863 1242967.732 1914267.349 1913137.198 820109.3964 801050.6065 1135383.418 1350731.372 1676007.648 633564.847 2594408.566 1281285.209 1156510.701 1381707.403 1396117.334 1069921.728 1011963.928 1002067.794 1059838.323 0 54719.32907 167770.1099 0 C18300;C19165 24-Dichlorotoluene;Benzal chloride M+2Na-H;M+2Na-H Multiple NA;NA 204.957 111.9 4;4 204.957_15.8 174766.0803 78495.14139 106341.4081 62192.34583 194819.6339 227882.3581 176988.2046 125607.3733 155273.471 202047.1533 190674.8793 163402.3056 168931.6129 148834.147 125745.2822 80069.71101 133419.5132 91406.77415 110778.9788 106723.0607 78139.59341 122860.5274 121018.4368 97791.4607 136978.8378 112054.0544 117892.9738 98848.39131 102076.0466 110724.5437 108221.5426 101717.0584 118618.6397 105647.9176 112245.4877 135864.6391 105730.9867 102289.7396 119980.9328 103525.1525 96499.18444 126865.0459 126568.1825 94346.67229 147923.1186 158577.821 121964.0689 42954.71116 72444.04667 186090.4299 124002.2909 117603.8267 101537.6631 126390.2104 162430.4479 153195.5972 166868.2633 169776.6054 174648.943 156770.5041 194323.4811 143053.7722 188904.5047 160849.0997 127885.1005 96702.14003 111989.6221 124688.3785 142431.2732 101846.6815 87518.60646 136930.3009 111668.3323 86702.55267 101727.8712 98949.49527 94576.38405 102046.9298 80437.95929 77086.72814 103955.1458 64966.68386 111284.5695 135211.1773 112630.5283 129318.0753 130303.1409 148369.5566 89459.73236 124274.4947 119739.623 98038.05857 141570.5958 89424.0335 86770.04584 81764.95312 73925.70501 70528.50118 88173.70461 86731.48667 99625.83558 106602.939 100506.4221 166883.8512 156830.4882 114224.3898 150868.5054 93867.26306 141111.246 0 164025.8072 129004.4685 134486.8921 83755.96672 100270.8266 96447.87085 147871.4213 104526.3512 112745.8026 91856.33298 128650.4315 95939.02314 124434.1728 122574.5131 91074.55494 127909.5286 149780.6463 93613.64384 176523.3128 128472.4474 163891.2731 114567.4838 135187.8854 93298.87277 0 158722.3331 89210.06743 178480.1718 115861.3281 131263.2244 117073.422 109855.5734 69659.50131 73839.39071 0 94501.85066 90588.68291 79299.78683 95068.90211 87882.26216 97844.33477 128770.6455 100799.6685 97781.51897 125517.4709 131713.1596 173981.7812 148201.6653 94067.26791 148270.4636 125349.9621 137937.4786 141618.8262 123554.3704 115235.7642 153790.9893 110237.4215 72976.5436 83944.95091 195952.7813 138084.0488 79514.94162 115923.7467 132974.6034 153422.2136 156625.8192 132434.473 109603.281 226644.4942 88256.16571 143898.9969 111288.6246 106501.3772 148304.649 93578.84304 95282.9886 122065.166 0 47816.03936 101347.0633 0 C18300;C19165 24-Dichlorotoluene;Benzal chloride M+2Na-H;M+2Na-H Multiple NA;NA 204.957 15.8 4;4 204.9667_289.3 0 0 0 0 0 400033.6262 1686608.935 2070901.793 1959805.829 2273356.663 2294446.004 2286340.708 0 1335612.103 1160704.96 522226.9151 458773.5839 1673322.167 2207328.635 2699191.613 2925475.586 2809639.465 3300219.299 3085052.896 1960136.893 1955892.552 1929311.231 1108135.305 504717.9192 672725.9833 724398.6838 1432980.607 1885512.113 2455851.794 2794873.033 2755212.677 2580838.101 2742239.532 2899157.745 3015065.186 2744139.021 963487.9332 607692.0805 672172.394 718565.5182 1648433.849 0 0 0 817877.7762 399027.6173 408758.0841 1998988.944 2690609.448 1496375.469 1207822.745 1068900.948 1688274.207 2298332.235 2697150.628 3023453.941 2697674.662 2332812.499 2402876.883 2660096.196 3169452.321 2994082.619 2777494.763 3205431.979 2574614.3 3069874.104 2678284.058 3044777.022 3192248.092 3132419.834 2356398.024 1617536.669 948334.3773 941734.7664 761339.1441 413018.4435 314986.6845 705486.8863 1630849.317 1658054.171 1878575.724 2183048.314 2703676.207 3031339.843 1658585.344 2739420.288 2430441.846 1830456.282 1369184.17 278594.3026 184471.9161 422377.3004 900529.4308 397009.0125 613095.3855 2361456.886 2953244.439 1775493.771 2789136.162 2838183.841 2799600.412 2281690.384 2566521.593 1999689.591 0 648522.1277 770553.1391 698654.9933 548435.0097 404659.7314 796937.7815 922725.1085 2401440.326 2450973.186 2563609.375 3324727.01 3370865.096 2779343.212 2673719.088 954830.0601 2082682.386 2893686.731 931769.835 638916.7963 723412.4179 548399.7374 1372733.647 1618579.924 2380040.527 1658447.04 2599546.627 2868720.299 2353157.381 2239245.01 2333558.723 1585700.482 844716.5941 0 0 0 558738.6928 704400.4059 705142.1541 1957397.807 2868950.484 1399073.68 3675859.922 3629701.77 2729135.651 2286954.08 2254008.718 1169298.815 1020119.351 945945.0317 1889279.864 2271968.596 2165716.015 1765675.904 1993768.634 2442849.993 2121891.681 2628803.73 3587233.606 3317918.335 1080714.201 928739.2389 854903.4691 879658.0172 1535140.785 1911549.581 1914537.794 2232074.589 2647060.209 2034458.676 2197926.539 2351893.314 2250724.891 1184768.187 834293.4324 655525.7189 688403.4701 1667280.03 579611.2777 0 859677.4548 2055262.909 C14352 6-Bromo-2-naphthol M+H-H2O Unique NA 204.9667 289.3 4 205.0043_121.4 0 5959417.933 6078814.967 6836281.293 351009.331 0 0 0 0 2017433.369 271500.4517 181248.436 0 0 0 872795.0822 0 0 0 0 0 452413.238 0 670040.0974 0 0 0 0 227888.1354 0 0 0 0 0 0 0 0 0 0 0 0 364450.3395 0 0 0 0 5520667.039 6324375.951 7858962.27 1372958.853 1755800.492 1739414.269 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1194802.22 1223614.757 1050039.668 763343.9347 1925227.62 2032356.899 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 936918.0151 1042708.909 904395.5171 628344.1737 2139547.271 2496427.231 0 0 0 0 0 0 0 724822.0482 0 0 0 0 0 959653.9252 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1279280.643 1787347.526 1169741.798 0 - - - - - 205.0043 121.4 4 205.0171_235.9 16583760.68 25176953.47 51316533.11 41220546.4 49397526.42 79261195.86 14366520.97 29165031.29 45741095.26 0 31052863.58 0 50188570.92 20954244.72 0 13015267.72 0 22014408.74 41404747.9 63010703.52 39138126.22 0 0 69583024.4 82619942.18 0 61870174.37 0 0 830091.1339 0 48213134.94 35305564.77 0 0 0 49415816.12 93043709.19 61053896.9 0 0 37342423.95 0 13226153.14 0 14678230.71 2984014 82590896.89 17210465.32 9129929.335 10606115.19 6773391.94 47863911.3 13672434.33 16817218.38 22062909.33 14344209.81 14890067.32 8795247.649 8859317.623 7862831.189 18014925.14 128142791.5 158612247.5 5767698.593 31691693.85 13565631.04 47599005.48 22673420.76 57350941.4 14215500.38 9167825.061 8977939.409 9564951.131 10071384.8 10860099.58 10749667 5611510.365 5193070.029 6783000.897 12794173.86 14623302.55 4375835.745 5010010.583 32342389.05 48493112.67 12472319.04 11716925.61 8639560.344 30842548.18 13211751.65 7313243.81 22040552.02 15891442.34 5785494.271 6241639.728 100931859.1 4345867.815 21484462.3 4986162.498 4592019.723 5288628.537 96246333.21 35829997.68 20653042.79 7215086.367 57125245.67 70665749.74 21916817.43 3808589.06 18023010.95 16094514.01 9382404.062 1828525.469 624335.9947 1491630.536 8615475.054 11033447.83 56221631.22 11517308.38 3294849.166 6904979.363 5128743.134 30609682 53663488.78 91431194.35 1814670.752 29257079.35 18701073.1 3657783.025 825118.3218 16473017.44 95578773.37 11671607.79 34076077.75 6940442.459 8324890.124 43706458.59 29398543.2 47753297.37 15187201.94 17258124.31 5423681.107 1156095.89 1316491.478 11267577.5 9634126.145 9454659.134 10604878.57 24264886.75 89206693.09 14433913.76 10562540.88 20429471.22 39026299.2 12760165.11 9276531.798 16868454.31 10311227.96 13681942.75 12452073.33 35697298.9 21263137.45 16110008.97 11238206.62 10980284.47 12468029.29 13227760.78 9547465.583 11035725.84 7165235.088 6218631.925 6947775.665 28637065.97 24526064 60215089.57 41535804.62 11494446.86 91020724.66 13055191 11414622 31603746.85 33219376.24 6651256.78 10167916.91 10123383.81 12880778.47 11029394.9 8123030.142 85749310.47 11635973.29 C19093 Thiazafluron M+H-2H2O Unique NA 205.0171 235.9 4 205.0228_112.7 0 0 0 0 0 0 0 0 1618387.452 1923038.722 1976592.131 1525939.094 2985818.529 0 0 2339235.484 993432.2606 4474469.475 1131615.103 0 1024402.443 1969954.786 740775.1109 651629.2277 1772505.843 1956333.804 242030.0153 635584.7645 1315572.923 0 1845763.234 449033.6686 196686.9244 1273945.064 862503.9443 1990311.136 0 240257.6456 543202.5926 487446.3233 721324.285 1216823.178 2099716.463 206555.392 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 664824.8303 0 354538.8827 1421440.16 922043.7136 0 0 596976.8963 0 830531.1607 518963.4809 0 1236330.732 0 0 977975.9111 1185460.486 564189.8571 0 0 0 962378.5919 0 627362.105 2007281.268 0 5306719.345 0 0 0 0 0 528222.6962 0 0 0 0 0 0 0 0 0 0 681441.9891 0 2725982.091 148233.5559 359255.3067 0 0 0 2675649.175 0 135772.565 296237.6005 0 0 0 404830.0582 628224.8788 535612.1672 0 0 509254.6042 986881.6141 3052868.208 0 775406.7048 0 2860168.102 2747964.276 0 784248.6827 1212243.191 0 3582728.689 0 252049.4307 946337.8259 272873.1774 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169170.8267 992304.2802 0 2894487.407 0 2592273.548 0 1834900.236 1536556.051 1951495.98 683902.0489 444542.6065 0 0 0 669597.8169 0 1980145.281 0 211970.2013 2247279.713 1434578.981 1265129.696 894365.1295 1750280.34 0 2419143.664 1867072.507 340889.6037 717277.9777 2183587.739 0 0 0 0 0 0 C03012;C07719;C07726;C11006;C11008;C14281;C14306;C14785;C16213;C19410;C19788 Naphthalene-12-diol;12-Naphthalenediol;beta-Naphthohydroquinone;12-Dihydroxynaphthalene;2-Formyl-1-indanone;1-Formyl-2-indanone;24-Dinitrotoluene;24-DNT;26-Dinitrotoluene;26-DNT;5-Nitrofurfural;5-Nitro-2-furfural;5-Nitro-2-furaldehyde;Nitrofurylacrylamide;Z-Furan;14-Dihydroxynaphthalene;14-Naphthohydroquinone;Naphthalene-14-diol;23-Dihydroxynaphthalene;35-Dinitrotoluene;5-Nitroanthranilate;2-Amino-5-nitrobenzoate M+2Na-H;M+2Na-H;M+2Na-H;M+Na;M+Na;M+ACN+Na;M+Na;M+2Na-H;M+2Na-H;M+Na;M+Na Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 205.0228 112.7 4;4;4;4;4;4;4;4;4;4;4 205.0245_42.3 0 0 0 0 0 0 0 785338.2099 0 0 0 0 0 0 0 0 715770.8783 557603.5427 0 0 0 0 0 0 1198267.497 0 658923.1219 0 0 0 0 0 0 0 453536.2584 0 0 0 2267243.427 0 0 0 0 798732.1049 0 0 0 0 0 0 0 0 734302.0114 654064.5489 1626556.618 603960.2115 770921.1274 1352003.38 241122.6968 0 2392380.423 547749.1708 0 2081616.521 622003.6235 582291.8787 627563.3791 473799.7016 859609.3131 2347513.124 1333582.292 524845.2228 764339.2889 748655.4316 2395167.042 561128.5786 2161096.288 1426838.341 4027108.329 0 731954.4744 0 1020963.868 0 951611.7204 0 1060448.451 573650.6326 671104.6371 0 808631.2077 1160888.978 621757.9953 600069.7309 0 0 0 0 0 0 854455.8433 809197.3573 3662286.426 810197.4361 0 415155.6364 699973.1726 633560.5597 1030899.262 0 0 1174285.566 2259267.004 680315.0654 749791.8542 1125894.866 787660.8233 1834287.189 721458.0631 738933.6212 885227.5316 904658.9815 1907112.602 1742600.452 0 452829.918 1099929.704 552462.5679 0 0 1024841.407 592406.4956 2095843.875 1595165.468 0 745874.3323 1083687.03 614495.5321 767913.3648 576639.269 685463.0122 457806.13 0 0 0 0 0 0 1120574.802 957058.031 2388934.291 633165.9272 1204659.206 1366938.807 1088186.473 729011.1092 0 0 745860.3005 0 0 0 0 0 0 517228.9144 742334.9455 1103083.582 1235186.905 1091251.777 961082.4321 0 1401922.175 783408.9983 0 0 1040115.561 1404737.724 187725.4427 1441951.249 712473.8798 697368.7969 1090891.071 1055303.973 1233336.952 990884.5408 749592.7016 0 0 0 0 C02807;C03012;C07719;C07726;C14785;C16213 Acenaphthenequinone;Acenaphthoquinone;12-Diketoacenaphthene;Naphthalene-12-diol;12-Naphthalenediol;beta-Naphthohydroquinone;12-Dihydroxynaphthalene;2-Formyl-1-indanone;1-Formyl-2-indanone;14-Dihydroxynaphthalene;14-Naphthohydroquinone;Naphthalene-14-diol;23-Dihydroxynaphthalene M+Na;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple NA;NA;NA;NA;NA;NA 205.0245 42.3 4;4;4;4;4;4 205.0454_104.9 762245.1701 272458.5332 481655.9285 0 2906004.117 2342371.016 310960.596 623603.6608 940737.8627 1002541.125 869385.0677 266633.4424 0 1380324.605 0 1573000.678 1140777.552 797698.1274 1152382.472 751702.0387 548499.5536 829535.0786 1137294.463 801245.4653 1619954.897 1787128.567 574267.6719 1105301.426 942738.0769 948588.9631 925004.8509 520154.7669 757344.8902 595307.5986 1907247.943 733683.392 1085880.396 994706.0272 870715.3194 1006609.147 1466831.808 1831411.296 1413452.399 664941.1816 1579356.485 2149557.726 288321.9549 0 0 0 0 0 1358899.878 498147.9389 984407.4554 517224.0832 1231785.783 1453343.499 1288632.974 0 0 1584598.687 2585358.242 1576023.478 633208.5187 725179.1426 595585.0242 1208361.4 442420.0113 751577.7325 1116489.405 2290926.864 0 0 905312.3962 572774.5316 0 0 0 0 634817.8016 0 0 572640.5114 460599.9121 505103.7157 611663.0203 0 100155.4054 0 468902.9168 705308.7662 492038.1807 1083463.192 0 0 506421.7975 0 1094656.438 0 0 156817.5916 656402.817 585183.5157 717589.7475 532874.1884 1771806.521 1670864.751 794883.7163 0 0 152020.7136 680397.7045 1480883.846 0 1412771.919 708966.39 938388.8384 0 439028.3334 0 0 1729972.116 1002252.402 0 664414.0165 0 1030481.218 910738.39 663159.8471 0 902383.7127 0 346322.8114 0 0 0 536125.2525 1553462.952 2549833.747 0 1512388.331 1922031.275 763090.2114 1326448.128 801584.7004 697235.6768 672526.949 0 0 0 0 0 674300.7448 1125395.659 0 0 0 0 0 555925.0391 1077015.42 2422909.127 1318198.021 1008841.765 0 0 0 0 534115.6012 0 0 0 0 3552633.724 637142.1156 0 0 403925.7555 0 0 0 497324.7665 0 357178.2338 0 0 673246.0376 666591.7458 836416.1095 0 C03672;C03964;C04044;C05582;C05583;C10447;C10680;C10965;C12622;C16880;C19930 3-(4-Hydroxyphenyl)lactate;4-Hydroxyphenyllactate;p-Hydroxyphenyllactate;2-Hydroxy-3-(4-hydroxyphenyl)propanoate;(R)-3-(4-Hydroxyphenyl)lactate;3-(23-Dihydroxyphenyl)propanoate;23-Dihydroxyphenylpropanoate;Homovanillate;Homovanillic acid;3-Methoxy-4-hydroxyphenylacetate;3-Methoxy-4-hydroxyphenylglycolaldehyde;34-Dihydroxyphenylpropanoate;Dihydrocaffeic acid;34-Dihydroxyphenylpropionic acid;3-(34-Dihydroxyphenyl)propanoate;26-Dihydroxy-4-methoxyacetophenone;4-O-Methylphloracetophenone;Bentazone;cis-3-(3-Carboxyethenyl)-35-cyclohexadiene-12-diol;(2E)-3-(cis-56-Dihydroxycyclohexa-13-dien-1-yl)prop-2-enoate;S 1319;tert-Butylbicyclophosphorothionate;tert-Butylbicyclophosphorothioic acid;TBPS M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+H-2H2O;M+Na;M+H-2H2O;M+H-H2O Multiple InChIKey=JVGVDSSUAVXRDY-UHFFFAOYSA-N;NA;NA;InChIKey=QRMZSPFSDQBLIX-UHFFFAOYSA-N;InChIKey=VISAJVAPYPFKCL-UHFFFAOYSA-N;InChIKey=DZAUWHJDUNRCTF-UHFFFAOYSA-N;InChIKey=GKSGTWUNURZTKD-UHFFFAOYSA-N;NA;NA;NA;NA 205.0454 104.9 4;4;4;4;4;4;4;4;4;4;4 205.0456_44.8 6012144.997 7717790.215 4518460.439 4291062.917 3540234.22 2491691.363 0 0 952261.8076 0 0 0 845179.5541 1055784.267 0 0 0 0 0 586302.0149 1713034.954 1767234.463 0 0 0 0 0 1591292.442 0 0 0 1106125.612 712963.327 860162.2657 0 0 2271721.739 1570434.465 0 3190989.824 0 1005616.859 907182.933 297046.381 775460.8032 1670424.463 3433285.573 3026255.688 4298996.38 5223745.52 4546682.23 4371662.305 283368.5109 0 1109956.361 1382108.893 0 4281896.467 0 0 0 4022996.221 1438669.483 458755.6109 0 0 0 0 0 284176.609 0 347991.2526 367813.1927 0 1003014.647 91001.93614 0 0 0 0 467053.1308 0 0 0 1282981.147 1516344.971 200052.0281 0 0 0 0 0 607162.1723 713412.6883 5454032.555 3343082.882 4635571.452 2509543.095 2311079.257 2330060.211 763970.4796 946315.8875 799508.7379 950811.8257 904800.7662 626888.5584 626607.0974 516280.0559 953521.2028 15449847.89 0 619788.6954 775785.7177 781467.6647 0 1016314.035 0 1193428.403 0 680507.8174 770008.6012 725629.425 821172.2684 1035725.549 0 1045717.143 0 1358094.272 788347.3252 931818.9481 0 840673.8105 1552282.375 629356.8394 1386867.73 0 0 665391.2918 683562.7582 802903.3353 950630.6755 959273.8159 2053289.38 1975347.752 2626040.62 6530309.495 3975230.437 3397681.881 114754.2443 0 0 0 0 0 523461.5324 0 0 0 0 0 2030570.187 0 0 0 0 397202.8429 0 229603.431 88975.13521 1036154.53 0 0 0 936552.189 0 0 0 0 0 0 0 0 0 2624809.667 580539.6241 403614.8586 695747.7747 3541009.986 3194390.611 4302593.209 3929080.06 C03672;C03964;C04044;C05582;C05583;C10447;C10680;C10965;C12622;C16880;C19930 3-(4-Hydroxyphenyl)lactate;4-Hydroxyphenyllactate;p-Hydroxyphenyllactate;2-Hydroxy-3-(4-hydroxyphenyl)propanoate;(R)-3-(4-Hydroxyphenyl)lactate;3-(23-Dihydroxyphenyl)propanoate;23-Dihydroxyphenylpropanoate;Homovanillate;Homovanillic acid;3-Methoxy-4-hydroxyphenylacetate;3-Methoxy-4-hydroxyphenylglycolaldehyde;34-Dihydroxyphenylpropanoate;Dihydrocaffeic acid;34-Dihydroxyphenylpropionic acid;3-(34-Dihydroxyphenyl)propanoate;26-Dihydroxy-4-methoxyacetophenone;4-O-Methylphloracetophenone;Bentazone;cis-3-(3-Carboxyethenyl)-35-cyclohexadiene-12-diol;(2E)-3-(cis-56-Dihydroxycyclohexa-13-dien-1-yl)prop-2-enoate;S 1319;tert-Butylbicyclophosphorothionate;tert-Butylbicyclophosphorothioic acid;TBPS M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+H-2H2O;M+Na;M+H-2H2O;M+H-H2O Multiple InChIKey=JVGVDSSUAVXRDY-UHFFFAOYSA-N;NA;NA;InChIKey=QRMZSPFSDQBLIX-UHFFFAOYSA-N;InChIKey=VISAJVAPYPFKCL-UHFFFAOYSA-N;InChIKey=DZAUWHJDUNRCTF-UHFFFAOYSA-N;InChIKey=GKSGTWUNURZTKD-UHFFFAOYSA-N;NA;NA;NA;NA 205.0456 44.8 4;4;4;4;4;4;4;4;4;4;4 205.067_50.5 0 0 0 0 128760765.3 132264857.8 0 11506868.21 27295164.9 84840312.8 242139489.7 245812848.8 315244270.2 237319764.2 72157539.97 151024741.5 94642844.55 0 733333.4416 138733066.7 161957760.8 69319258.85 74996015.56 86366530.11 125004534 133475092 2191156637 381996386.4 54277719.73 113234500.3 69421169.65 28461955.26 84048648.79 116293696 37919355.93 291777419.2 375814383.9 173985069 99690264.79 148030298.1 3622104.047 80457651.36 35767588.18 30371103.52 114901650.5 134144972.4 0 0 0 0 0 0 50636029.37 66316673.36 167070707.4 21228153.63 0 202112766.9 11479373.87 973533655.3 64894999.26 51902223.56 64580186.95 154849331.5 0 25845380.99 0 334447651.2 407295992.9 321872419.2 16486252.32 29504838.84 52094371.15 43923366.51 249557000.3 92420378.3 78606646.33 134347659 199965809.3 328975184.8 30960311.78 266361027.2 224058264 269164080.6 0 472229517.9 186538095.2 232492094.1 209792958.9 456139382.9 169970039.9 388452558.4 212188995.3 193003346 0 0 0 41467226.16 42157446.37 42046006.14 72343798.7 71334106.44 122270462 70453009.94 99040320.48 60517476.87 90277953.85 64785365.38 90218623.22 2939877844 67219595.95 101756993.7 89155494.6 99136599.13 80192378.49 85277164.33 95466746.11 98845579.09 82888164.63 92142748.79 73288035.67 74554217.04 76375167.97 86737805.05 108662039.5 95847105.61 67235480.33 63040574.37 112842729.6 116161265.9 90080181.22 101332141.2 123844960.2 91170320.77 119878459.4 83400777.4 112390444.2 84613784.58 90996769.61 76873434.51 87484456.94 86471431.88 41990832.31 41957532.46 41406685.51 0 0 0 23670757.4 31615191.11 55891182.94 0 68279801.42 84065777.82 333275821.5 185480873.8 74526959.16 302535040.1 190539204.4 153296948.1 234402655.2 244557562.3 89318060.24 0 0 337351943.6 0 25562233.69 30199029.8 291634097.5 287865535.4 1060168474 0 418756354.8 137894083.3 288999139.1 348369530.4 209212683.4 51747725.04 390702458 171735396.6 207556003.2 209592876.7 263181313.2 200469047.2 142701597.6 135660196.5 0 0 0 0 C02636;C10258;C10314;C14221;C14241;C14290;C15204;C15570;C17857;C19896 3-Dehydrocarnitine;3-Carboxy-NNN-trimethyl-2-oxo-1-propanaminium;Flavidin;910-Dihydro-5H-phenanthro45-bcdpyran-27-diol;Chrysophanic acid 9-anthrone;Chrysophanol anthrone;Chrysarobin;6-Hydroxyflavanone;4-Hydroxyflavanone;23-Dihydro-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one;7-Hydroxyflavanone;3-Hydroxyflavanone;Dihydroflavonol;Acetylatractylodinol;4-Hydroxyflavanone M+2Na-H;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple InChIKey=YNOWULSFLVIUDH-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA 205.067 50.5 4;4;4;4;4;4;4;4;4;4 205.0793_29.1 2189976.944 11917983.83 52297270.33 49078794.63 0 0 22395577.38 31025853.28 0 26170506.6 0 4580230.832 37524222.3 176054569.7 6530156.644 2160342.328 0 1794914.864 35455458.02 10612327.3 855560.9895 8458966.409 0 1345096.789 0 0 14577164.71 47031731.21 0 0 0 0 3067113.836 0 0 0 3853437.724 0 0 0 0 0 3897469.084 14823885.19 0 0 45981039.97 46074636.25 4899953.222 2987817.036 81741675.5 77557593.71 0 0 1787506.1 1046855.427 0 3867611.992 0 0 0 0 0 34680239.48 0 0 0 2358900.7 0 0 0 0 0 0 94900543.24 4475271.789 11727213.13 2815232.321 2730779.931 0 0 0 6647533.716 0 0 0 2762525.26 0 0 0 0 0 0 0 75474932.67 79018782.2 0 2609742.831 91723824.93 86929143.88 0 0 0 0 0 0 6351232.812 0 9700586.634 0 16020976.37 0 0 0 0 0 0 0 0 2420735.782 0 0 6436272.38 0 2260721.464 4966110.853 0 6975639.858 10114818.36 0 4118405.524 0 0 0 0 3854969.442 69554181.52 6647090.696 3235094.868 10297651.89 0 0 83404290.95 86532079.62 12375254.06 0 79710869.99 77206193.66 0 0 21579306.03 0 0 0 0 0 2978604.986 0 6042185.076 0 0 0 0 0 0 0 0 0 0 1199598.865 2561227.661 45109965.53 0 0 0 0 0 0 0 0 0 0 0 0 3883626.135 0 0 76081702.39 81104447.02 0 0 C07070 Levamisole M+H Unique InChIKey=HLFSDGLLUJUHTE-SNVBAGLBSA-N 205.0793 29.1 2 205.082_95.1 3760326.018 4482964.406 3480116.647 2618759.221 662280.066 785621.0295 0 264282.1943 321166.9329 0 1240169.895 970293.4654 0 0 0 766050.479 110769.4007 93625.60947 0 0 313100.9851 0 251623.0385 0 384951.2221 775066.7321 0 0 482014.6198 0 0 285043.6203 134707.3283 355239.8708 187551.0652 1367930.087 0 863049.9176 628292.9333 0 0 331834.8037 194803.3118 0 350638.8983 443752.7584 2321724.67 2417501.78 3414792.34 4420364.816 0 0 174399.6649 131614.6755 188344.7724 197153.5506 219143.8154 0 0 194251.7909 0 0 1584299.715 0 500297.7011 0 257724.9766 863321.6011 140441.8816 291151.1283 759352.7743 1202588.179 115069.7225 194987.8963 0 1007082.023 634625.3213 0 0 0 0 0 0 2448351.875 122734.4577 0 1072045.343 0 0 0 1334254.865 422342.9799 422589.1057 430338.912 2821542.158 0 3737130.278 3067189.426 0 0 0 0 335239.0642 1526762.14 1687436.766 1665844.347 0 0 0 0 1134363.812 0 0 0 0 0 0 0 0 0 0 0 0 1203411.005 0 3026364.487 0 0 1756769.496 957109.9125 0 2324324.556 0 0 0 1067151.679 0 0 1668190.187 0 0 927358.1291 0 0 2211342.131 1352036.883 0 752823.8903 0 0 0 488840.1703 0 0 1055331.853 473427.9065 0 180940.3295 0 629226.2534 0 969590.8744 862284.3688 1423914.431 0 1270133.392 130563.8779 73726.69834 0 992269.704 977692.7811 0 0 300754.7217 268818.2145 1433670.879 0 143988.205 0 793610.0626 775162.1802 620785.2623 690371.7755 633251.2098 0 279572.5996 186534.6261 1251892.691 0 1537963.331 6231532.737 C00715;C03066;C03079;C03864;C03865;C05947;C16649;C16650;C16651;C17527;C20793 Pterin;2-Amino-4-oxopteridine;2-Amino-4-hydroxypteridine;3-Hydroxy-L-glutamate;3-Hydroxy-L-glutamic acid;4-Hydroxy-L-glutamate;4-Hydroxy-L-glutamic acid;Ethyl (R)-3-hydroxyhexanoate;Ethyl (S)-3-hydroxyhexanoate;L-erythro-4-Hydroxyglutamate;4-Hydroxyvalproic acid;2-n-Propyl-4-hydroxypentanoic acid;4-OH-VPA;5-Hydroxyvalproic acid;2-n-Propyl-5-hydroxypentanoic acid;5-OH-VPA;3-Hydroxyvalproic acid;2-n-Propyl-3-hydroxypentanoic acid;3-OH-VPA;Rengyol;3-Hydroxyoctanoate;3-Hydroxyoctanoic acid M+ACN+H;M+ACN+H;M+ACN+H;M+2Na-H;M+2Na-H;M+ACN+H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=HNXQXTQTPAJEJL-UHFFFAOYSA-N;NA;InChIKey=HBDWQSHEVMSFGY-SCQFTWEKSA-L;NA;NA;NA;InChIKey=OASKNPCLIHUTTL-UHFFFAOYSA-N;InChIKey=ZIWBCJXKYKOLJK-UHFFFAOYSA-N;InChIKey=LLPFTSMZBSRZDV-UHFFFAOYSA-N;NA;NA 205.082 95.1 4;4;4;4;4;4;4;4;4;4;4 205.0859_284.9 1087440.017 2743771.574 1117488.635 1319254.606 1982247.118 1443210.688 1395901.548 779659.9847 988455.0822 2374445.366 694081.6973 1230349.591 1103570.073 1485016.962 812134.8084 1409148.383 1310954.459 904623.8008 1529234.494 2095876.953 1681438.727 1210480.919 1722019.394 726579.5156 1917363.867 995418.0997 1239042.369 1507285.971 1648578.458 1154993.789 1744105.309 1841639.866 850028.2825 533271.9223 1258531.632 674368.8128 1430284.339 605710.7298 1315077.37 1581408.118 3069515.76 705247.5318 2246544.579 1830509.673 1246808.756 1713501.087 2679989.759 1870183.208 1839671.826 2320192.773 2305002.336 2992122.034 991906.8089 1003797.191 1035593.96 1016316.387 2731290.042 2020339.002 1757718.134 2329218.734 1359625.297 1011415.741 1351436.996 1255899.518 1404317.508 723825.9856 1370089.669 1712565.815 1466465.784 555763.641 1313915.3 945040.6662 855003.2816 2476496.406 953783.7091 1612722.569 1659425.716 808886.6918 2244658.926 1081498.769 1430573.395 995172.9275 1681967.286 1650390.781 1062522.062 749787.8597 2669719.513 1123588.593 1219133.902 749579.6687 592167.6967 258209.4339 1825635.063 1672591.838 851137.227 1904781.578 1002440.033 2130516.989 745255.7201 1385555.778 738934.2 1005578.206 1776981.015 1437347.814 0 1590379.064 980700.5784 938474.1036 1327241.651 4464544.181 1780745.587 1939658.091 832866.0474 1378194.84 884993.0374 1237202.726 860036.7912 114871.5362 1448732.949 1144426.762 1596061.393 1531631.801 1585237.561 868065.8074 1177411.659 996004.2336 1260709.823 2553047.579 1328397.168 1327642.425 1405905.313 1669369.087 1204284.016 1833085.397 1549886.048 1001175.539 261292.387 1068018.187 1734671.533 1264886.871 2803474.668 2537821.08 1493707.434 0 965276.6177 1770066.311 2094225.825 2236625.618 1303498.103 2263579.601 1093107.489 1196328.085 591836.0317 1132036.678 1496419.151 1091151.354 2118155.724 1141879.466 1051962.676 1430322.349 1091612.862 2766303.695 2154212.536 1414540.915 726240.0342 594733.9517 904136.8304 1533038.673 2317325.025 1028850.139 1358459.895 1967986.929 1685176.181 1911189.362 2132098.868 501187.2148 989140.7407 1611917.206 1178372.437 1079114.808 2124816.915 1186386.222 2237320.298 1302676.29 1976627.282 1817782.916 1834520.648 903392.0325 889715.1507 2337067.105 540320.7444 C09921 3-Butylidene-7-hydroxyphthalide M+H Unique InChIKey=WNZQDUSMALZDQF-UHFFFAOYSA-N 205.0859 284.9 3 205.0925_90.1 7851340.709 1179952.927 280946.8645 408543.7642 1636551.553 1690303.87 176225.7672 731662.3578 561961.2368 1585645.318 1089357.141 1997138.046 449011.0334 812911.9314 476577.7569 3349419.358 1243125.023 813073.9348 925008.2846 405815.3399 1842689.852 618220.7612 502528.8041 701824.7671 1725976.659 1801510.998 1157772.047 945859.0445 868805.9228 1980655.995 571770.9013 1117150.977 554072.5429 1546918.56 486625.5562 1779109.671 561541.6172 935292.9369 92272.12108 599876.1836 2048126.308 2133243.969 1487921.383 482341.9505 1900248.224 1815870.087 462218.1552 0 1233904.928 1302909.451 466551.829 757310.7738 542548.9015 209185.5137 384230.763 1427019.187 328450.5106 784590.4348 290188.453 530525.6734 709185.8956 554243.6375 1990077.586 1955257.939 927301.0385 953125.6144 713310.7589 3991344.744 5445018.622 446210.7848 410417.6159 639258.1312 191367.9336 839142.48 987279.4412 854271.8301 1023093.401 710116.2768 1523779.354 828494.5528 905433.4414 381004.5752 1940165.492 5676112.323 1294303.165 1341881.509 1552828.039 1990780.31 662138.2325 1703135.023 973620.5093 716680.4022 1728737.139 1634443.263 834766.5697 906850.3237 1909730.591 1062777.903 1021486.469 1057039.901 669925.5551 1060487.799 962472.04 1033370.903 1125385.556 381366.9505 859095.7157 505115.9016 0 3672987.39 876492.2405 527644.3254 1514537.923 1142712.517 1194229.869 1588051.981 0 505856.9999 3109059.113 1674923.716 618919.9473 687187.0843 2095648.523 392376.6681 408060.2641 5792863.242 722692.9934 1531714.047 1100166.863 1451005.963 3717992.581 1761767.9 658342.1062 456481.6705 2621501.153 754784.7535 477361.5639 546439.7077 1386518.014 1656625.269 1779718.871 2658751.673 1741169.363 749890.8186 1145162.067 1093232.725 1027612.659 783163.8935 608083.2084 685046.8142 1019916.607 834308.1625 637797.3636 555257.758 818784.6799 1063571.533 712928.0986 710850.725 526103.054 868996.7018 1325241.673 3508557.702 1782034.783 803734.5197 904741.6679 662765.44 698538.173 680189.668 726950.6273 1171026.766 3796282.941 746120.0548 876660.8734 627533.647 849052.1158 2335058.882 786651.4644 1321621.181 882629.723 1482967.033 4786285.657 867990.4097 734536.3832 1018727.259 1506777.128 1226462.817 1478094.461 961117.9359 661051.3497 1250277.025 4768720.795 C02728 N6-Methyl-L-lysine M+2Na-H Unique InChIKey=PQNASZJZHFPQLE-LURJTMIESA-N 205.0925 90.1 2 205.0972_45.2 1336309151 1536055571 1131313932 1085842330 64500288.16 60554873.12 80691573.05 79148819 34563559.64 42341253.44 175078674.8 63290589.25 394862408.9 89076326.12 167484545.1 178907125.5 74295466.52 79129077.71 51289937.73 86479936.15 75036454.13 89347594.56 93057447.83 41741709.23 57425572.67 56193238.12 90249400.25 93176713.9 102346860.5 124449289.5 40385485.2 87779282.82 70482366.51 17618658.98 111121260.6 29535503.91 222926134 138270461.2 77343870.18 92070713.18 82835540.05 111768441.5 62703648.67 54259026.78 53113161.18 53249631.48 1004368793 978259307.1 1290253547 1530484318 1321342303 1286573792 61233935.71 60563347.05 43159339.53 137750547.9 82538393.23 87850689.31 173790264.3 239441256.4 46410859.58 112711063.3 7474980.78 92048785.19 69015025.52 79848474.83 104238718.4 120220364.5 124458469.6 96410487.06 109460050 25674920.3 52406263.15 53708330.85 91055856.22 19491322.3 29681439.07 95022424.71 127403939.6 161929304.4 116193362 120701555.5 194912812.8 164050168.2 90250478.93 551958283 166907112 55464162.24 100673387.1 145177233.7 93533944.37 101347631.2 66739737.47 62729155.1 1096535678 1100167407 1277495076 1404785838 1252278646 1232584346 15425879.22 16050447.02 72658414.37 0 291212331.3 54330354.84 87063105.43 23594943.62 123228208.3 28367999.65 267827953.6 55619386.62 51719409.49 110912044.6 39321284.67 98741276.18 120840353.7 33414724 40844635.78 70762068.06 11663820.86 14200866.98 39290005.33 234268623.1 211746976.7 216656197.4 70285779.93 0 214963351.4 345709145.2 64699127.13 147367731.3 478142369.9 156303254.3 262128358 108558480.3 94458666.36 131352775.4 79941433.62 61102386.84 22707195.86 23826017.07 1104350217 1115505014 1364411812 1247212507 1080676001 1081404305 52875565.24 54323826.16 62056255.74 82947527.8 22919354.7 107707715.9 94399287.55 62577103.04 114121583.9 25137814.78 168404849.3 39273434.43 140767558.2 118288250.5 79905075.23 58289034.58 67630541.51 16913040.57 97385523.33 53797386.06 52698156.14 77167799.85 140042426.1 85800905.5 46943133 82618666.14 103871836.5 247707805.9 55001268.85 71982671.62 69149421.73 139240486.6 91760695.88 105013626.2 95556927.44 64426798.4 115773897.5 62894573.37 64108537.62 1069310242 1074005880 1258614217 1350045687 C00806;C00806;C00806;C00806;C00806;C00806;C00806 D-Tryptophan;Vasicinol;Pyrrolo(21-b)quinazoline-37-diol 1239-tetrahydro- (R)-;Idazoxan;Ethotoin;Tryptophan;alpha-Amino-beta-(3-indolyl)-propionic acid;Nirvanol;L-Tryptophan;Tryptophan;(S)-alpha-Amino-beta-(3-indolyl)-propionic acid M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=CBUUWFVFZSZOAK-UFBFGSQYSA-N;InChIKey=CBUUWFVFZSZOAK-UFBFGSQYSA-N;InChIKey=CBUUWFVFZSZOAK-UFBFGSQYSA-N;InChIKey=CBUUWFVFZSZOAK-UFBFGSQYSA-N;InChIKey=CBUUWFVFZSZOAK-UFBFGSQYSA-N;InChIKey=CBUUWFVFZSZOAK-UFBFGSQYSA-N;InChIKey=CBUUWFVFZSZOAK-UFBFGSQYSA-N 205.0972 45.2 1;1;1;1;1;1;1 205.1217_25.7 12527621.75 10389276.54 6044273.333 9835792.697 0 0 0 0 1740346.938 0 0 0 0 0 0 0 8629167.717 0 0 0 0 203725.7517 0 0 0 0 2126815.077 467107.8275 0 0 0 0 2005297.462 690984.344 181762.3334 0 574666.3907 0 0 0 0 0 0 0 0 0 9658350.572 5126858.824 6024699.108 17936766.8 21823330.43 26539694.29 260033.1674 1449225.641 329373.5804 0 183791.2344 455657.8796 0 248320.0002 513409.9963 257855.4733 1643085.694 9835540.499 390350.3858 262802.2831 436304.9445 127777.0191 174808.0749 414626.8031 163648.5937 158327.8573 0 143940.2567 274530.5446 8745749.398 596358.5957 0 257299.7291 0 0 0 139996.531 0 118096.0919 1406589.082 77500.00526 176984.3968 159758.3841 0 224193.8397 253135.0779 465873.9679 273161.081 12096505.61 13249422.4 25839055.88 3456357.346 4092266.305 3789675.331 222698.2953 194050.9316 606783.8875 857864.7247 144322.2499 134557.1247 145740.2735 19294408.75 159746.8841 13766254.78 248680.9254 142994.3778 173360.7837 127759.2928 534070.6901 136789.5936 146990.5794 4664611.799 16008963.2 526232.1352 153118.8247 151598.8349 15911009.91 135836.4537 430331.6455 9659550.899 142433.949 572774.6944 836132.5696 46166752.92 20659926.67 190693.4956 114033.2819 250476.5064 0 122596.7727 117970.7951 122142.2911 182123.7122 160856.9544 421451.7255 125382.7357 4895993.64 1831811.137 2790148.246 6216321.257 4405088.697 5066550.241 467656.9109 442750.941 1010625.236 423254.2089 421274.426 401283.3064 408440.1246 428553.4058 46335052.84 400729.9113 406578.9947 481696.4015 1236989.357 375545.8084 626752.1068 399723.4339 24101118.54 656123.1939 396981.1776 486738.3573 415518.7978 472375.2821 392835.3392 653227.9965 1019547.816 418736.6229 563921.5068 1321124.871 13267242.65 17741795.59 649234.9397 400954.4589 5382444.122 547967.4605 430034.6547 1597878.886 423291.5272 421924.1469 614793.9878 4439438.746 6102592.022 5053637.475 12649417.67 C10702;C16694 4-Hydroxy-3-prenylacetophenone;Plastoquinone-1 M+H;M+H Multiple InChIKey=QJAPFSSVKIZTMR-UHFFFAOYSA-N;NA 205.1217 25.7 3;3 205.1223_254 586804.8763 869646.297 955670.855 767767.9429 688021.0944 974320.8338 516228.668 561786.7315 0 767771.5779 396702.2073 526014.4683 0 0 244122.072 595630.7471 598065.9426 370327.7741 875203.9896 503681.917 314707.7873 595713.5141 576544.5639 483401.2046 443227.8898 473330.1937 461739.1779 534042.8678 618650.3205 0 397765.8752 842969.3168 0 537406.6755 333891.5574 423652.9338 479556.7331 539508.2863 356601.5933 361277.0902 656122.5228 376206.049 734870.5748 841746.1267 712135.3733 450335.5063 642760.6846 628471.073 611611.2104 711371.7383 975382.5836 984184.2098 749797.2301 393679.4933 470560.4302 402914.4447 483705.2925 568877.9829 0 722107.0198 739241.3359 397812.7231 831557.9009 745156.4573 762830.5994 635231.3149 601609.0096 424122.4166 460104.3805 482003.2764 533687.7861 488373.0232 604622.9825 377417.1526 548920.397 0 674941.8055 535621.4414 312789.4666 0 474304.5992 0 692697.82 765153.9811 364158.9668 370277.4383 485170.3442 397717.538 641726.8658 808693.1757 537500.8478 488145.0449 759087.0959 607533.7827 743081.6885 286710.7467 465418.1052 646053.7357 864223.7869 561039.2953 369443.7882 704825.9597 628992.4156 341379.6057 663764.6054 907442.8681 472672.3962 761232.237 790043.6418 385624.5085 331384.0259 517568.2218 501924.1009 498225.2385 564529.4229 453060.4266 583294.4374 640471.4541 977464.1104 326933.3065 456716.5464 343010.6894 564967.8345 846220.4139 924354.8467 679460.5667 785350.5428 763507.8922 151166.2798 820759.7513 264906.6398 530412.9624 638238.7131 300846.9546 0 559238.958 747595.9866 548159.5367 490421.3737 707392.0583 714544.142 427636.4986 737766.5706 566474.6386 576475.7114 816828.6247 709170.9922 736518.7248 747694.0137 752867.6272 458142.2756 568897.3182 813749.5696 762398.0557 609111.5048 570654.3945 0 490955.6335 478168.8571 956173.0756 750750.9593 281706.7035 900383.4006 468932.9433 0 667589.5649 621962.5238 716716.1581 373051.7266 568760.4899 549823.5293 438524.9277 477762.5436 385872.2929 548932.8935 0 379257.6015 717820.171 609379.5299 605840.9734 434611.1362 556495.5801 469005.1119 0 467768.6508 424070.3471 602902.5011 648619.4402 512125.6495 604174.4208 650219.2473 C10702;C16694 4-Hydroxy-3-prenylacetophenone;Plastoquinone-1 M+H;M+H Multiple InChIKey=QJAPFSSVKIZTMR-UHFFFAOYSA-N;NA 205.1223 254 3;3 205.1267_52.6 113603919.6 49414720.93 45503987.99 45883098.87 15356477.27 15027712.89 1767336.465 4478502.234 54106772.63 5691026.603 9970251.076 9425472.353 22721205.47 13584929.87 6172265.733 11976552.21 12648049.61 1686896.878 9627775.519 8637834.163 12414081.38 16037892.88 5612442.893 5318348.623 15257596.5 15686531.9 7336339.962 27311022.49 9801579.644 7932290.94 7584861.125 8953631.402 44074877.11 26761997.19 17569982.97 9767619.646 27028877.59 9290393.38 4816952.321 14814615.34 7075895.61 17089079.86 8222248.217 0 14247835.69 13289290.77 47129285.03 43232916.65 48327033.42 69100006.15 47836331.24 53519758.26 5982441.426 6702691.967 8515128.946 9212593.73 12346639.27 7945035.408 14088291.73 14259763.23 10502132.79 9547579.84 32481302.2 8569257.483 7645772.567 3967937.046 10754268.93 12757803.11 13215826.39 7263594.122 9341426.391 8079837.497 5454244.067 5446224.816 11440778.05 102826067.7 19471272.05 9348440.423 21023591.61 16598942.25 17929511.05 9416234.6 17430448.18 13734979.12 15973447.71 35728187.85 2261006.385 6013395.059 7382033.263 15532097.29 12678448.44 15333384.05 10999599.69 11055981.06 47920827.34 43666447.35 62939021.58 56461143.58 54030279.12 53500370.15 0 238925.4074 44404526.05 38244666.73 16426895.02 7360884.536 14092389.15 7302512.878 22486761.38 55893067.7 29465348.07 1605145.094 18406386.26 7789871.875 8239793.321 2615145.793 5542748.711 3781184.71 5497968.035 11931573.75 0 595927.2973 5826594.021 14346764.28 31842845.7 14753210.05 3332126.985 36735187.66 46235757.53 33197789.89 10404555.96 13087270.81 14254014.29 16659279.94 13072068.9 3624071.055 0 2900786.475 12921173.85 967098.7936 6240816.27 5609326.227 60768146.13 54858396.38 64959852.66 39212035.56 39270831.39 43937934.75 5190333.208 5238776.754 22453215.73 7754506.214 10507388.25 5812250.765 12915486.16 7673312.788 11462908.03 13151443.91 5724407.659 11806346.97 24710454.99 11435223.92 16900070.25 8632085.638 4151940.918 22870149.92 10656011.02 5595274.164 5257418.116 12533188.65 14038748.75 8577844.046 11143513.22 9877083.956 22231812.94 34555280.45 7583979.403 9269327.312 23401530.89 10829461.04 50808657.99 13135350 11379485.23 46351906.97 9995218.462 8782699.064 8573488.225 41400936.8 39705131.82 35820327.64 120664165 C04083;C08435 N6-(delta2-Isopentenyl)-adenine;N6-(3-Methylbut-2-enyl)adenine;6-(gammagamma-Dimethylallylamino)purine;N6-Dimethylallyladenine;Triacanthine M_[+2];M_[+2] Multiple NA;NA 205.1267 52.6 2;2 205.1516_46.3 4015971.429 4074189.812 2971562.049 2965911.743 0 0 0 3999092.378 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5346435.26 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2491564.873 2337523.618 3162518.519 3632359.594 2878703.549 2736691.233 0 0 0 0 0 0 8700174.249 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11812502.25 0 6450914.425 0 0 0 0 0 0 0 0 0 0 0 0 1711003.149 2085924.62 3190909.836 3817178.584 3389341.456 3392947.069 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 744022.3325 0 0 0 0 0 0 0 1333028.155 1533173.127 8254534.821 0 0 0 0 0 0 0 0 3132873.363 3430004.351 6414077.297 4442030.561 3832751.821 4222727.698 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2259182.008 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3347937.787 3327553.492 7482966.802 4055815.831 C00695;C01558;C04661;C17644;C17647;C17649;C17650;C17654;C17657;C17667;C17668;C17726;C17727;C17737 Cholic acid;Cholate;3alpha7alpha12alpha-Trihydroxy-5beta-cholanate;3alpha7alpha12alpha-Trihydroxy-5beta-cholanic acid;Bile salt;Bile acid;3alpha7alpha12beta-Trihydroxy-5beta-cholanate;3alpha7alpha12beta-Trihydroxy-5beta-cholanic acid;Ursocholate;Ursocholic acid;3alpha7beta12alpha-Trihydroxy-5beta-cholan-24-oic acid;3alpha7beta12alpha-Trihydroxy-5beta-cholanic acid;7beta-Hydroxyisocholic acid;7-Epicholic acid;alpha-Muricholate;alpha-Muricholic acid;5beta-Cholanic acid-3alpha6beta7alpha-triol;3alpha6beta7alpha-Trihydroxy-5beta-cholan-24-oic acid;Hyocholate;Hyocholic acid;Iocholic acid;gamma-Muricholate;alpha-Hyocholic acid;3alpha6alpha7alpha-Trihydroxy-5beta-cholan-24-oic acid;6alpha-Hydroxychenodeoxycholic acid;Vulpecholate;Vulpecholic acid;1alpha3alpha7alpha-Trihydroxy-5beta-cholan-24-oic acid;beta-Phocaecholate;beta-Phocaecholic acid;(23R)-Hydroxychenodeoxycholate;Bitocholate;Bitocholic acid;Avicholate;Avicholic acid;Haemulcholate;Hemulcholic acid;3alpha7alpha22-Trihydroxy-5beta-cholan-24-oic acid;beta-Muricholate;beta-Muricholic acid;3alpha6beta7beta-Trihydroxy-5beta-cholan-24-oic acid;5beta-Cholanic acid-3alpha6beta7beta-triol;omega-Muricholate;omega-Muricholic acid;Allocholic acid;Allocholate;3alpha7alpha12alpha-Trihydroxy-5alpha-cholanoic acid M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H Multiple InChIKey=BHQCQFFYRZLCQQ-OELDTZBJSA-N;NA;NA;InChIKey=BHQCQFFYRZLCQQ-UTLSPDKDSA-N;NA;NA;NA;NA;NA;NA;NA;InChIKey=DKPMWHFRUGMUKF-CRKPLTDNSA-N;InChIKey=DKPMWHFRUGMUKF-NTPBNISXSA-N;NA 205.1516 46.3 4;4;4;4;4;4;4;4;4;4;4;4;4;4 205.1542_97.1 3390917.007 2482156.921 2049566.393 2542304.61 34397507.55 30289300.81 0 850335.2698 10157779.74 5482953.851 7224551.289 11273463.7 16482614.92 8223985.837 3309226.633 4693100.822 8446415.97 1160827.002 1273797.714 373284.271 4166631.156 6770921.191 8114911.306 4143734.7 20934158.09 22746617.57 6734968.428 3599013.112 3053507.076 9962611.098 7483693.732 6900489.614 6041130.92 2771887.424 1360613.925 13033727.29 8254450.554 4028608.301 3248777.248 5397765.022 4682411.369 7508543.201 2125280.467 3094950.588 13721285.35 12502405.97 1453068.548 1655317.004 2745491.258 7308060.82 6761644.955 6925996.86 1744864.35 3023875.987 5284046.84 678004.8212 1159166.614 3612068.269 20206306.73 15421890.2 1737538.338 5052570.314 15149524.09 2515945.184 695055.9477 1417208.971 0 6824539.693 11654576.77 6451879.81 1043102.975 7760559.193 848091.6519 1044557.042 20815462.6 3255895.528 3676207.026 6183768.163 3036851.242 25056054.33 5129926.55 16781261.65 3931690.486 8583300.993 1099776.894 19153272.05 0 4104099.775 2508284.396 3079937.476 1273234.615 5405437.238 12259048.68 10340639.32 3722139.212 3687891.263 5356045.948 6680917.261 6307415.272 6439649.219 4137738.212 4054796.033 3786135.771 5715108.628 9671096.592 6933070.888 5436361.267 4201121.212 3868712.755 52528569.42 9325200.647 3537434.581 7887612.695 3879109.533 5932606.474 5385159.382 4971493.327 4956980.517 4284939.077 4247834.062 3465987.801 3367861.842 2846700.107 3715514.366 7538334.143 3464903.059 6644289.775 4687059.422 11577657.67 8512768.662 5543297.444 3850004.107 6746235.534 8840875.019 8090993.286 2694356.153 4680186.211 3130782.263 2641501.783 2870488.521 5371432.044 5607235.609 5468938.429 5516995.171 6419002.262 9466036.278 7887257.67 8659273.257 2578397.967 2149703.501 3164168.807 367747.2623 3647091.237 4267254.049 7085538.519 2674947.906 13473908.13 2497908.732 6084579.78 10286457.14 8701936.216 10066336.14 3016556.117 0 0 9736195.578 738796.9345 919337.8104 939530.2631 9962532.174 7385534.682 2988812.089 2535379.047 6521023.523 8754675.432 31528376.14 5741010.535 922316.8038 12974022.36 5760993.305 5122545.155 7584420.805 3685922.493 9246646.173 19451685.89 6303228.006 5323198.605 6504617.343 8759260.495 8449138.651 13486047.76 - - - - - 205.1542 97.1 4 205.1588_10.5 355879.4799 2144991.087 107475.3997 0 0 0 109687.9809 32458.76771 0 47477.70049 0 0 0 0 0 0 0 0 0 0 37068.94103 76430.67132 0 76994.51453 0 77808.81486 0 0 95509.77859 0 0 0 0 0 107142.5057 27564.47027 0 0 48684.67734 95285.12232 0 0 43156.37095 0 0 0 0 208087.7443 2361931.856 2616565.239 126964.775 160786.5258 157942.1067 115787.5894 174319.1102 188349.7778 208426.9861 0 0 0 82288.95451 74950.13488 98900.11075 339974.9442 203817.9136 77904.41714 126986.9696 60715.6472 177845.8275 0 102078.7431 98090.19389 56344.61153 160634.678 118455.3767 0 122049.0476 163753.385 0 0 163589.1452 0 0 0 110995.7817 0 63855.06917 116053.1844 87549.06767 165936.7759 119830.8852 149657.9833 0 141087.9199 0 0 2479956.549 1959300.202 158500.242 208759.6353 121675.0736 184689.1688 154337.4432 210076.0722 0 140241.2273 0 0 0 0 218044.3766 82869.47987 0 0 0 92233.22511 123659.7153 149533.7358 0 119245.4797 147472.9751 160715.9038 140120.0583 134441.7593 0 0 0 0 0 0 0 159833.323 0 112043.4694 0 0 58647.88498 0 98253.5048 92912.74798 164115.7374 173221.1663 0 0 2254465.23 2402196.482 91089.04536 107590.5301 89332.89481 148642.541 91426.30485 113636.534 139307.9842 193710.8868 143596.7461 93406.64018 160187.9484 0 196601.4954 94840.15673 0 148105.5453 134881.0441 68703.09199 0 87982.98369 165106.0431 112780.8336 176901.6119 160396.198 100951.2114 0 0 124106.6403 0 95210.15986 0 81924.53716 0 127564.8052 0 120847.5567 51180.87889 0 126227.1184 0 96256.21001 0 0 1513549.378 1658182.401 - - - - - 205.1588 10.5 4 205.1951_22.8 0 3763635.599 1640740.35 4021523.422 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2565271.059 2354383.911 3039518.404 2406307.622 2878387.403 4036015.268 350058.3009 255587.1886 255145.5377 306924.065 0 635938.8662 0 0 624324.3548 0 291206.1327 420402.6357 0 507156.789 979635.0309 357404.3604 302236.3137 0 762352.3635 262225.0606 275316.4472 271114.7136 302443.0224 0 341116.7186 0 0 0 0 0 0 0 351328.6354 0 0 668808.9199 0 0 0 0 0 303062.1404 3626006.934 2662391.54 2557094.098 2645957.585 2374831.567 2505181.733 0 52660.73627 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 74746.22127 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331823.4043 2824725.544 3768591.694 2937323.296 3808386.547 2982769.375 3400199.411 74064.99955 99827.48104 147030.2625 101009.6949 0 0 0 107066.9187 0 0 0 122030.53 0 49125.45932 96652.15047 0 0 103979.0551 0 100478.1219 341541.4087 0 0 0 0 0 0 0 0 0 0 563205.1017 0 91203.24485 0 0 0 0 51782.76012 3830701.704 2102127.059 3778260.69 0 C01841;C01860;C02004;C06394;C09625;C09629;C09630;C09635;C09637;C09639;C09647;C09648;C09665;C09666;C09672;C09684;C09691;C09699;C09718;C09723;C09740;C09749;C09750;C12142;C16028;C16141;C16142;C16269;C16775;C16776;C16814;C16815;C16829;C17065;C17088;C17094;C17120;C17277;C17505;C19619;C19708;C19734;C19735;C19736;C19737;C19738;C19740;C19741;C19742;C19747;C19748;C19749;C19751;C19752;C19753;C19754;C19908;C19973;C20159;C20161;C20162;C20163;C20173;C20174;C20175;C20177;C20178;C20179;C20180;C20182;C20272;C20273;C20274;C20275;C20476;C20477;C20478;C20480;C20486;C20724 Pentalenene;Trichodiene;Aristolochene;()-Aristolochene;delta-Cadinene;()-delta-Cadinene;beta-Cadinene;beta-Caryophyllene;Caryophyllene;(-)-beta-Caryophyllene;alpha-Cedrene;alpha-Chamigrene;beta-Chamigrene;(-)-beta-Chamigrene;alpha-Copaene;Copaene;(-)-alpha-Copaene;alpha-Cubebene;beta-Cubebene;alpha-Farnesene;(3E6E)-alpha-Farnesene;beta-Farnesene;(E)-beta-Farnesene;Germacrene B;(EE)-Germacrene B;(EE)-15-Dimethyl-8-(1-methylethylidene)-15-cyclodecadiene;Humulene;alpha-Humulene;Isocaryophyllene;Longifolene;beta-Santalene;(-)-beta-Santalene;beta-Selinene;Thujopsene;(-)-Thujopsene;alpha-Ylangene;Zingiberene;alpha-Zingiberene;Vetispiradiene;(-)-Vetispiradiene;(-)-Premnaspirodiene;Amorpha-411-diene;()-Germacrene A;()-(R)-Germacrene A;(-)-Germacrene D;()-epi-Isozizaene;beta-Bisabolene;beta-Sesquiphellandrene;(-)-beta-Sesquiphellandrene;gamma-Bisabolene;(Z)-gamma-Bisabolene;alpha-Cadinene;gamma-Humulene;Sesquicarene;alpha-Bergamotene;beta-Elemene;beta-Gurjunene;()-Valencene;Cyperene;(-)-Cyperene;()-Germacrene D;5-Epiaristolochene;()-5-Epiaristolochene;5-epi-Aristolochene;()-5-epi-Aristolochene;(-)-alpha-Gurjunene;(-)-endo-alpha-Bergamotene;()-alpha-Santalene;()-endo-beta-Bergamotene;(-)-gamma-Cadinene;()-alpha-Barbatene;()-Cubenene;()-delta-Selinene;Germacrene C;(E)-gamma-Bisabolene;(E)-alpha-Bisabolene;(S)-beta-Bisabolene;(S)-beta-Macrocarpene;cis-Muurola-35-diene;cis-Muurola-4(14)5-diene;()-beta-Chamigrene;()-beta-Caryophyllene;7-epi-alpha-Selinene;(-)-7-epi-alpha-Selinene;(2S4aR8aR)-4a8-Dimethyl-2-(prop-1-en-2-yl)-12344a568a-octahydronaphthalene;alpha-Guaiene;Viridiflorene;5-epi-alpha-Selinene;5beta-Eudesma-311-diene;(2R4aR8aS)-12344a568a-Octahydro-4a8-dimethyl-2-(prop-1-en-2-yl)naphthalene;8a-epi-alpha-Selinene;(2R4aR8aS)-12344a568a-Octahydro-4a8-dimethyl-2-(1-methylethenyl)naphthalene;()-gamma-Cadinene;delta-Guaiene;alpha-Bulnesene;Bicyclogermacrene;7-epi-Sesquithujene;()-7-epi-Sesquithujene;Sesquithujene;()-Sesquithujene;gamma-Curcumene;(-)-alpha-Cuprenene;(-)-delta-Cadinene;(1R8aS)-47-Dimethyl-1-(propan-2-yl)-123568a-hexahydronaphthalene;alpha-Muurolene;()-alpha-Muurolene;gamma-Muurolene;()-gamma-Muurolene;beta-Copaene;()-Sativene;Delta6-Protoilludene;(4aS7aS7bR)-3667b-Tetramethyl-244a5677a7b-octahydro-1H-cyclobuta12-eindene;(-)-alpha-Isocomene;(1R3aS5aS8aR)-13a45a-Tetramethyl-1233a5a678-octahydrocyclopentacpentalene;(E)-2-epi-beta-Caryophyllene;2-epi-(E)-beta-Caryophyllene;Valerena-47(11)-diene;(4S7R7aR)-37-Dimethyl-4-(2-methylprop-1-en-1-yl)-245677a-hexahydro-1H-indene;7-Epizingiberene;(5R)-2-Methyl-5-(2R)-6-methylhept-5-en-2-ylcyclohexa-13-diene;()-Thujopsene M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;InChIKey=FUCYIEXQVQJBKY-ZFWWWQNUSA-N;InChIKey=USDOQCCMRDNVAH-UHFFFAOYNA-N;InChIKey=NPNUFJAVOOONJE-WDZFZDKYNA-N;InChIKey=IRAQOCYXUMOFCW-OSFYFWSMSA-N;NA;NA;NA;InChIKey=XUEHVOLRMXNRKQ-UHFFFAOYNA-N;NA;InChIKey=CXENHBSYCFFKJS-VDQVFBMKSA-N;NA;NA;InChIKey=FAMPSKZZVDUYOS-KXWHQPPKSA-N;NA;NA;InChIKey=PGBNIHXXFQBCPU-UHFFFAOYNA-N;InChIKey=YOVSPTNQHMDJAG-UHFFFAOYNA-N;NA;NA;InChIKey=KKOXKGNSUHTUBV-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA;InChIKey=PHWISBHSBNDZDX-UHFFFAOYNA-N;NA;InChIKey=QMAYBMKBYCGXDH-KKUMJFAQSA-N;NA;NA;NA;NA;NA;InChIKey=QEBNYNLSCGVZOH-UHFFFAOYNA-N;InChIKey=RTBLDXVIGWSICW-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=XBGUIVFBMBVUEG-PFONDFGASA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=WRHGORWNJGOVQY-KKUMJFAQSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 205.1951 22.8 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 205.576_25.1 0 4601257.517 7667804.715 7952151.328 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7869440.078 7513041.163 5131296.519 3563754.341 8481535.029 8028349.413 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7469774.397 7388163.967 4223016.381 4015896.436 7776656.298 8036824.193 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7580572.696 7526096.456 4814792.915 4126852.278 7121489.604 7212196.475 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8008584.74 7173572.563 4461930.257 0 C11366 SN-38 carboxylate form M+2H Unique NA 205.576 25.1 4 205.6326_254 1234468.146 2452884.947 363017.1414 1896539.397 1273067.554 850413.5312 1720281.216 900283.1975 563860.3595 524740.8745 547879.0082 459912.5017 651852.4562 576584.4475 558082.5603 564006.7815 829110.9632 513054.824 850647.4984 1110466.829 860192.8252 579738.7729 1228618.579 871528.502 415999.5733 1021221.775 475369.1583 1032023.33 605136.7305 806251.8201 487233.7627 624695.1262 781298.5158 681023.5212 493023.876 581900.4691 857109.6904 588326.6809 709703.5627 160407.047 804436.8419 823101.8905 703960.974 429605.8488 636779.075 535568.596 2079061.88 813340.1055 921316.5876 2152221.977 534971.5089 898674.1007 751721.6528 1529093.932 1354192.525 781191.6892 942727.2005 821350.567 802586.7092 511731.106 1148430.543 1910875.056 923126.0621 760335.1396 811727.4482 389370.3361 1022854.248 876981.8002 614243.4285 690166.2253 544813.8912 656425.6496 735177.7107 552799.6724 388216.9081 1015673.113 736669.9774 1388315.537 562242.2812 428889.0155 828634.195 504702.4355 1538402.433 755143.6934 1063449.613 1103743.108 1098776.025 478956.0546 878078.1178 817536.9115 1387330.381 665277.2667 639189.2426 439451.9078 1088836.504 411681.6737 438141.1709 926441.0498 723695.6766 928429.5954 536644.1759 696081.9142 911533.8481 960568.0629 1428186.629 529334.3686 690872.3921 405395.3744 810810.03 332411.7373 553585.4579 989946.8916 910164.2141 589306.1833 1109378.855 672650.748 1669986.942 752878.5866 998022.1002 538699.8252 419267.2622 837514.8971 343292.1192 168714.4133 577870.9977 822554.6714 802186.0092 1217959.196 845129.367 1501136.115 1287461.83 832590.5656 798641.7967 1159898.937 1110270.376 1065721.922 1249305.6 1500291.328 932021.4396 645492.6316 1543117.853 161888.7111 792443.3941 1072545.527 462794.7815 464907.2569 985232.2384 616552.9066 1252005.682 827052.113 528354.6441 1478457.574 954775.0751 1143741.401 838854.9073 633448.6823 1270568.279 794575.2162 880832.8333 1174578.336 699529.8557 675921.2827 949711.9383 738402.4509 368768.0917 986251.4316 693831.775 965543.7539 319490.9219 279432.0038 702760.534 795724.2334 1425913.913 1293158.405 521284.4577 232668.4957 1306640.704 935529.783 599487.0166 678090.9853 809687.7769 1167751.011 1004930.422 935469.3477 418473.9047 1265699.878 919163.0028 223143.5907 885480.3841 569195.4908 532367.251 - - - - - 205.6326 254 4 205.958_27.8 0 3189345.251 6143896.266 6054378.74 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7889614.457 6228149.055 3456915.425 2188890.302 6996507.79 6951523.148 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7036902.495 6690238.811 2184610.487 1751885.71 8563442.557 6303629.111 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5954355.363 6111943.712 2546738.351 4001431.708 7336575.055 6906438.675 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6557623.118 7678125.295 4016149.889 0 C11041 Chlorthiamid;26-Dichlorothiobenzamide M+H Unique NA 205.958 27.8 3 205.9617_48.3 0 1646818.363 0 0 6450587.222 5423003.583 1898342.373 905501.7898 833585.3618 1075345.16 917913.4951 20358677.46 2359305.386 707500.5409 813781.2369 1181890.552 1285006.443 1502218.534 2344765.108 1169435.626 1357198.037 1487036.919 2340974.537 989381.3364 8606184.241 10211243.45 2167685.29 2515341.09 1293143.823 1230889.325 1148992.312 1409098.261 1138678.307 2141334.376 1424507.793 511425.4498 2101119.822 1170279.108 1154573.472 1816908.174 2171714.248 2505602.382 4853857.877 2453521.219 14943499.63 11820780.47 665152.1805 2248763.25 1738012.477 1316855.213 0 0 6071654.343 6259367.98 1080765.929 1746192.399 1251975.77 997295.6978 1247336.96 1881529.646 1047477.551 1263249.487 2980307.994 1493728.912 2689011.966 1564387.406 890772.2594 1889257.996 1697928.346 2229494.842 1585192.979 829249.1927 8159689.855 7774950.312 2125349.981 3788416.231 1726219.732 1298605.058 1143675.374 1714905.068 2371304.554 1702457.362 1748463.881 3232836.278 2186549.514 5052328.834 2150838.912 1335247.112 1738077.069 2775610.435 1117343.636 1340606.784 19790988.18 19453155.56 0 0 2168299.808 1157125.692 0 335215.0277 6880273.052 7070295.497 1369959.607 392045.8906 2337798.391 853667.3348 1223892.003 927833.7727 352322.6485 2219593.279 808316.9426 546113.6507 1781114.711 992771.8128 1237522.164 1035142.391 733781.9967 2294188.87 1893154.716 2839832.648 7317359.993 7498926.374 2360129.337 1445163.432 2348043.486 5112786.412 3065909.308 2557239.052 5721983.739 3125982.542 2635592.498 2038089.327 6119219.37 715162.1729 5678959.978 1214821.639 1236186.902 3269177.353 3012764.596 3957925.33 20364197.21 18635118.53 0 324505.463 1514594.203 761404.456 605449.6354 1033599.391 6775993.864 7211237.683 2000123.204 592249.3168 933590.3174 604219.5535 1583903.142 1614578.043 1239207.73 1479367.189 1976402.024 1222882.472 3361050.442 3471375.034 501067.3202 907352.1811 718326.1471 1675972.163 2403436.105 8289454.542 8037809.723 2121373.103 1408175.091 7889438.602 607371.741 1701468.048 2554144.94 1459751.864 2123954.404 1839264.141 6533905.242 1892364.811 3451928.118 3210259.207 2582854.73 1932382.031 3046379.6 18937060.97 18732148.76 943896.1518 0 1505876.817 1115908.022 - - - - - 205.9617 48.3 4 206.0204_109.2 4038901.178 1628663.158 986531.5406 3001256.233 1518781.996 818744.4964 2867565.105 2514516.764 1991747.954 1427504.475 504757.5078 887415.9525 742290.9246 739744.3193 0 0 506743.3865 558302.6611 1516278.162 925844.6215 0 386272.0369 1171238.702 1516694.302 508150.6502 1119985.278 1497690.122 278352.6781 0 90012.69741 0 0 1026138.825 1529465.526 1116389.58 395008.1546 898552.744 1001668.334 1833952.577 2270903.182 1851549.627 902345.8866 0 0 0 100834.4921 0 1376017.158 471063.3403 256628.7659 438656.1884 0 1535729.058 1779642.869 490369.4963 311427.9783 593870.4257 469819.3363 1164390.324 0 2100761.122 1946024.677 1781478.558 2611223.18 513486.2407 1703641.141 1481478.454 1950376.242 943292.7968 1773762.194 389959.1343 1582969.421 136675.1189 130267.5466 1576236.327 537626.1799 202432.0756 0 0 187569.6669 873975.932 610737.4046 0 1377354.602 1001885.349 756835.561 1034235.036 261107.3928 0 426328.4529 356530.5904 447778.2435 197731.091 888567.1692 0 0 2056499.71 0 835146.6557 551088.7098 1880898.975 128697.9379 1463530.236 683372.4793 975207.4416 849379.2897 3384473.023 1139292.435 1320849.688 0 0 0 0 2252066.325 0 0 707034.9999 672794.7079 0 1213730.532 442843.8067 0 2115234.694 732548.1369 0 1176459.728 0 1045044.426 1632635.767 0 0 246160.6217 638298.3332 1085086.667 2450004.195 332324.6738 0 0 1132984.304 1736442.601 0 769439.0046 0 0 0 349708.6782 0 0 241293.3921 1073269.688 2502165.051 896543.4115 296233.6248 1253286.02 703154.48 1156740.507 308828.5193 610829.7718 0 162682.5654 991421.3904 783903.2285 615820.7113 2059034.769 2876310.167 592884.2414 738361.1357 206498.6071 1566051.153 488094.7677 1503658.578 0 0 1789777.337 1201244.841 1011198.548 0 0 590112.4521 349043.9152 801708.8088 302107.0274 724631.9088 0 1535366.072 0 997641.3946 156700.9266 0 824693.7702 240925.7162 C05637;C05639;C06330;C06342;C11503;C16716;C18013;C18014;C18304;C18309;C19837 48-Dihydroxyquinoline;Quinoline-48-diol;46-Dihydroxyquinoline;Quinoline-46-diol;Quinoline-34-diol;34-Dihydroxyquinoline;Quinolin-28-diol;3-Hydroxy-1H-quinolin-4-one;4-Hydroxy-2-quinolone;4-Hydroxy-2(1H)-quinolone;24-Dihydroxyquinoline;33-Biflaviolin;38-Biflaviolin;2-Chloro-5-methyl-cis-dienelactone;3-Chloro-2-methyldienelactone;Indole-3-carboxylate;Indole-3-carboxylic acid M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2H;M+2H;M+NH4;M+NH4;M+2Na-H Multiple NA;InChIKey=XFALURCRIGINGT-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=KMAKOBLIOCQGJP-UHFFFAOYSA-N 206.0204 109.2 4;4;4;4;4;4;4;4;4;4;4 206.0237_210 1240975.022 945327.569 2147889.099 1931372.391 1080691.325 649656.9351 2032204.987 1757463.306 803311.2833 1002671.911 801589.7587 1444742.117 1276784.632 829763.5528 628353.3443 930526.6079 995482.7021 1857363.391 771027.9508 166287.3584 745052.7542 557972.9465 768224.4575 811170.7341 765669.987 30428.75738 480107.7359 490907.9957 542574.4852 763202.2771 1018901.883 573908.3079 422311.4885 267587.7552 212989.2872 179364.2561 125894.2278 643931.177 718552.7995 226094.3324 67970.59908 503453.1811 306680.3598 614484.0111 531252.6684 306911.2799 972427.1211 659720.7233 957385.0848 1959687.927 1555923.738 1207961.67 2669388.458 1610601.626 638766.5556 2281649.831 760790.2062 626751.9235 1032592.103 1171617.513 751371.7848 711043.2331 1478478.729 666014.8976 564076.9661 529465.2454 913754.0132 444047.6076 306199.1517 234390.3228 773881.9375 597491.8324 1077995.067 1300473.499 989845.2283 257791.4827 290393.5492 149461.133 444670.1256 318263.3618 1115664.214 365859.2786 415396.0689 414863.28 724655.1842 397128.3256 1138237.91 506929.2563 605713.7483 519530.0957 639968.2981 449926.0907 236378.3303 247910.4499 407673.4242 605141.5066 892887.2662 3157533.133 567966.5845 1122318.948 911665.5085 644191.1734 868579.1079 498436.3225 607384.4617 709171.5739 947395.6489 905535.8082 804647.3881 582567.5429 757083.0216 1067585.497 645023.5482 795009.6896 1695305.228 593763.3877 444688.954 467484.7452 450125.1118 585564.2164 1553557.924 946635.7892 527905.3677 534783.7715 1363882.439 602080.9385 498312.365 620946.0361 928768.5497 801565.8037 389987.7322 526534.3974 575745.5398 669563.4219 480035.4459 856849.626 404084.1834 620422.9353 289386.8936 585882.7872 440124.2177 652224.8614 1055174.249 560250.8476 769303.9952 1398646.592 1918308.673 1284706.678 1801458.932 678525.0016 494606.3681 766995.0659 248437.8626 1459870.961 722844.9632 732968.7694 795108.5771 716007.7429 602012.797 572281.1278 445704.9768 562829.8785 427505.1969 927202.7633 773212.1158 653085.314 805007.492 1267335.556 984134.621 260839.9484 235130.9206 291269.3093 646868.2641 0 0 506837.0075 115373.2049 202869.6228 495424.4428 272956.2902 340695.8877 258700.3075 0 237567.947 1511444.059 911129.6601 276359.0257 528303.5298 340632.1244 0 486722.2133 C02595;C08117;C17239;C18728 Thien-2-ylacetate;2-Thiopheneacetic acid;2-Thienylacetic acid;Ceftibuten;p-Hydroxyphenylacetothiohydroximate;Fentin acetate M+ACN+Na;M+2H;M+Na;M+2H Multiple InChIKey=YTPLMLYBLZKORZ-UHFFFAOYSA-N;InChIKey=UNJFKXSSGBWRBZ-BJCIPQKHSA-N;NA;InChIKey=WDQNIWFZKXZFAY-UHFFFAOYSA-M 206.0237 210 4;4;4;4 206.0456_104.4 0 0 0 0 907443.23 945771.3235 295066.42 500101.3792 618068.5685 817289.6924 757502.8296 540526.3187 545519.3583 898493.812 455370.4332 854620.1006 648403.1863 645357.7781 672447.0355 733911.0061 794687.2519 950916.8064 1058059.593 746620.0791 1299180.276 1258007.187 554467.6231 683237.0746 746603.2434 655497.4537 540524.2431 581485.156 663227.094 565394.4231 646259.754 420109.196 552497.6211 519250.666 507129.4571 639469.2202 587695.8975 622281.633 698079.4324 501995.0442 947935.2815 1163040.959 0 0 0 0 0 0 1201964.715 932520.4653 1075584.46 344066.7416 562896.6007 580346.544 688573.1245 437850.7701 643569.2852 516434.7716 1156046.761 654476.1888 443991.8749 522297.0485 741952.8262 549964.8642 778404.4109 477329.9576 586324.5781 729422.5653 764799.2614 790204.2989 361696.7517 799245.3062 316162.3585 270409.3128 318429.271 367280.2007 272875.1255 617805.0329 758211.6644 845470.5679 537369.375 1053629.631 348401.2068 230253.4966 741714.8808 1179153.19 650205.1145 744936.7904 2381912.167 2451885.576 1565571.5 604487.439 300909.9652 0 0 0 356482.228 227578.3134 648749.5037 0 578422.384 296835.1382 290970.3696 492320.1401 695134.1041 330257.8697 638389.8162 200754.3127 1243138.977 1017727.292 395398.2164 532496.177 308062.0418 695646.8649 844071.403 562971.3332 741804.9337 770964.0749 993357.8271 678570.6501 344420.0892 763995.4314 806160.6817 1178746.451 617158.7462 540439.1726 1091812.703 798525.7689 710628.8622 980431.1372 1324189.834 1044641.372 1186877.068 1341657.282 1505741.28 1784424.125 2362353.549 2359272.72 810704.1051 559886.773 0 0 0 0 795440.9955 839218.4378 659202.6489 500465.0115 664278.9615 713334.0745 939164.3263 595974.8099 850317.7001 656134.2685 477390.17 471401.9567 770769.6925 803621.5545 573033.2657 592190.2388 635520.3443 777455.7399 667327.8556 850833.38 837785.2091 618274.437 290679.2965 831643.9298 751375.4954 644698.9388 766465.4877 324126.7604 908516.1064 783338.3319 552636.9381 963819.8143 744198.3377 675769.9259 948454.1902 1198361.838 821164.2743 965275.071 995789.9935 198460.9821 0 0 698595.6821 C02470;C05663;C08480 Xanthurenic acid;Xanthurenate;6-Hydroxykynurenate;6-Hydroxykynurenic acid;46-Dihydroxyquinaldic acid;6-Hydroxykynurenic acid M+H;M+H;M+H Multiple InChIKey=FBZONXHGGPHHIY-UHFFFAOYSA-N;NA;NA 206.0456 104.4 3;3;3 206.0483_273.6 0 0 0 0 257251.3041 407353.5882 856905.3629 532270.5911 2903984.462 1332726.87 2343433.606 1204358.364 2636124.7 0 1293434.074 611543.0157 408475.0138 515424.7401 749593.7874 0 564361.5105 655695.6514 519159.5339 1053396.112 750499.0689 494523.9387 411572.2375 592981.8366 423629.3456 811214.9226 2535130.346 1031158.509 748323.5845 508969.3838 404800.4551 2103266.616 1650219.671 798794.2097 0 479990.2805 526872.9144 894216.8745 1096671.444 738428.7947 326488.939 439825.6673 0 0 0 0 0 0 0 0 1156097.139 379659.1826 304121.8661 924280.1877 0 1536428.555 0 0 1131479.504 0 0 0 0 0 488739.0096 807323.4548 193329.1174 577485.5218 0 0 1059299.779 894259.7071 831525.5306 636448.2754 1196851.891 1018542.147 662924.2635 1070955.595 1886808.031 2228272.711 0 2145955.703 1677280.374 393826.7852 735853.3196 2668887.57 506634.2617 1399355.071 352970.0872 654496.1584 0 0 0 0 0 0 91658.54282 0 492065.8099 467237.6164 1504329.802 0 303552.5063 0 591770.1382 3220944.366 765338.6465 636229.2 1528006.055 518010.6432 767772.3694 744679.1874 801172.9644 648074.833 1175817.785 1004080.453 0 0 592778.4412 497864.0594 1695790.921 291310.45 588140.2474 1070700.27 256589.5259 1813022.274 836829.967 687319.9335 903717.9886 497397.0345 2799086.213 350922.054 743720.3866 612794.7774 0 1031488.035 343984.0367 0 0 0 0 0 0 0 0 0 360864.348 0 305667.2538 367941.8962 847859.3501 674132.6545 875233.3226 1583309.732 757408.4719 1227945.503 957339.4804 1891477.338 1530603.643 597626.5802 0 715271.1802 703896.1799 0 0 1165675.785 947314.3903 1125327.211 1052002.118 1193369.875 1474023.15 3393874.201 1378493.24 748044.301 707104.2481 784171.759 0 667569.5103 1330035.355 437358.3564 760632.7922 743824.4157 334862.4477 0 0 0 0 C06678 4-Sulfobenzyl alcohol;4-(Hydroxymethyl)benzenesulfonate M+NH4 Unique NA 206.0483 273.6 4 206.0559_120.7 1632389.689 802501.5216 869498.592 964174.7548 9448773.885 8133088.171 2616197.083 3174350.165 4510804.833 6345889.013 6696949.09 4049182.548 3467249.328 5687818.264 2681836.859 5844854.577 4621374.749 2984232.392 4573010.821 4119408.304 6372796.626 9442589.313 4052550.65 4751306.055 13896972.04 12672142.62 3110622.667 5510890.38 7561925.838 4450885.133 5003103.319 6057944.813 4236931.255 5185735.193 6509314.999 4347650.306 6145981.291 6163683.43 4698433.227 6199666.15 5869894.82 7258441.788 10302026.96 7931299.34 13534759.02 14786225.59 1170900.787 943589.2865 1596374.126 1899899.57 5487778.709 4759160.394 7836711.584 8541264.411 4600845.736 3888577.901 4383493.561 2769134.257 4418800.559 3130080.199 3896346.561 5034195.284 7092496.235 5238667.497 4726665.639 3609459.94 3426682.31 5971701.519 3514457.616 4160847.201 4779584.615 5782833.339 5510772.578 6743080.584 5713820.474 6612637.368 5716784.34 5069951.551 5258508.089 4858890.533 4008432.75 4730704.39 6505369.035 5711971.615 7350607.279 5377837.625 4108884.612 6024952.665 5330948.084 10505242.77 2797075.678 6002907.251 19189942.74 18241626.07 5248710.024 4975390.564 1619295.244 134834.4707 680387.4204 799373.9824 5487329.247 5726688.483 5567642.125 2938968.993 4354857.91 5382764.026 4320337.172 6680352.507 0 5673918.038 5843687.514 4019137.313 9820596.509 8062788.763 4672283.753 5863671.401 5282666.323 7859262.836 8916447.876 6831121.08 5322778.868 5570459.783 7122352.869 5335775.21 5410316.856 8247543.651 6070189.79 8864785.551 7773801.706 5311644.152 10438873.76 4004696.334 8086380.391 4935539.562 10420032.26 6947321.172 8107325.316 8773727.608 12926566.96 11999984.1 12801479.2 0 810671.1815 865327.5086 73388.31169 809968.2553 624258.9713 713524.7244 2461006.466 1523868.835 5892989.976 2935623.974 4286358.453 3658122.461 9192485.561 8356598.968 7131253.009 7451366.375 3643225.242 5256912.024 11582191.29 11914043.91 7757385.345 7335788.304 6311885.399 7660468.107 7630923.42 3425776.594 3479765.309 10525279.94 9710035.562 6692385.254 3874729.969 5233369.032 9998616.16 9053550.26 6655283.079 6050360.17 9858898.87 9801649.017 8210506.97 8491696.25 6894008.862 7145291.107 8484851.804 9086788.87 9103942.026 891740.5085 915098.2343 924039.8888 2677171.641 C10949;C12422;C12423;C20316 Nicosulfuron;Methyl aklanonate;Aklanonic acid methyl ester;AAME;Methyl 45-dihydroxy-910-dioxo-3-(3-oxopentanoyl)-910-dihydroanthracen-2-ylacetate;Aklaviketone;Methyl (1R2R)-2-ethyl-257-trihydroxy-4611-trioxo-1234611-hexahydrotetracene-1-carboxylate;4-Nitrosobiphenyl M+2H;M+2H;M+2H;M+Na Multiple NA;NA;NA;NA 206.0559 120.7 4;4;4;4 206.0578_44.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2372682.518 0 0 0 0 0 0 328888.127 740145.2518 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 982903.1496 0 0 0 498035.2481 4461949.996 0 0 284945.0682 365077.4451 1143386.999 0 0 0 0 0 0 793135.4521 0 3034557.717 0 0 0 0 0 335613.9386 2299410.607 1141886.415 0 0 1936099.443 396997.8869 0 0 568443.7345 0 0 0 0 0 0 0 0 0 0 0 3749963.586 1246085.038 749344.9422 0 1508193.459 0 0 1156904.591 0 112788.6066 1140013.099 1171130.139 4256213.938 0 1453575.975 748002.637 0 0 0 0 571610.8421 431130.2813 969730.0919 207461.8242 2517418.746 0 0 336480.1571 4599055.232 1350238.683 0 347907.9373 476125.6982 0 860382.9288 0 2926542.974 0 0 0 0 0 0 0 0 0 0 0 0 2004726.759 417729.7306 2178520.196 520821.0895 0 0 0 0 0 1339330.007 0 0 0 882975.7235 0 0 0 712662.7427 1276927.86 496538.9409 4224822.116 458833.4682 3768135.372 0 815623.8696 0 0 532328.2705 4685285.588 672217.8108 1013010.067 470062.3451 0 0 0 0 0 0 0 C10949;C11217;C12422;C12423;C17246;C19095;C20316;C20385 Nicosulfuron;p-Fluorophenylalanine;Methyl aklanonate;Aklanonic acid methyl ester;AAME;Methyl 45-dihydroxy-910-dioxo-3-(3-oxopentanoyl)-910-dihydroanthracen-2-ylacetate;Aklaviketone;Methyl (1R2R)-2-ethyl-257-trihydroxy-4611-trioxo-1234611-hexahydrotetracene-1-carboxylate;6-Methylthiohexanaldoxime;Ethiolate;4-Nitrosobiphenyl;Tetranorbiotin M+2H;M+Na;M+2H;M+2H;M+2Na-H;M+2Na-H;M+Na;M+NH4 Multiple NA;NA;NA;NA;NA;NA;NA;NA 206.0578 44.4 4;4;4;4;4;4;4;4 206.0668_284.5 1311737.305 1471953.952 1547285.463 1441992.153 2646430.289 1650187.564 1648336.159 1542727.295 3207894.945 1176807.893 1828382.466 1907186.93 2382157.449 4208109.315 2166060.928 2034002.996 4300057.823 2807739.359 2027284.543 1971661.223 2462201.701 1524439.361 2789794.208 1393254.673 3222754.509 1962666.089 2179482.349 5477675.275 1222164.522 3221309.959 2705991.616 2448457.252 1459020.811 1400546.834 3768429.76 1571714.404 3815510.987 3106779.911 1758592.891 2859316.284 2599504.169 1902377.014 3580000.471 2257517.953 4250478.868 1988215.751 2450455.221 2348219.733 1565400.137 1112362.366 3070796.744 3435686.406 1590369.107 1782956.772 2432220.367 3379972.922 2902810.696 976286.373 3273072.989 5854561.97 6006000.387 3275412.756 3138415.637 2015319.027 2243449.153 2035286.357 1117996.913 867646.9369 1070637.37 1278109.952 975492.1502 2312907.773 1720024.081 2463992.883 3119668.663 3433737.441 1700091.181 3723736.187 3182064.722 2015011.865 2227481.778 1288397.174 2168221.511 1855490.077 2005769.247 1567143.048 3298179.153 2242367.957 1653468.538 1205628.202 1777937.631 2546574.746 3667106.986 2385375.644 2417784.475 2197608.475 2252898.349 3424228.603 1824289.395 1391752.671 268211.2383 1892807.882 1569772.797 3858066.321 2555703.836 421880.0005 840757.784 1259596.843 2865819.469 2233762.717 2567174.472 2189256.382 2684671.225 2737406.882 2665078.503 2769514.311 2541173.595 3343522.519 2556202.041 2838152.322 2101380.127 1071103.981 3123514.081 2119328.921 1927792.464 1211569.188 3237031.15 2312311.587 4301040.78 1275887.931 2704958.381 0 2669383.25 2498239.325 2739376.99 2468141.473 2000038.182 2019430.579 2465459.058 2848676.07 4258142.628 4486695.212 4287694.241 2379340.671 2508667.378 1947542.835 599932.8745 2080909.225 3158634.875 1646391.325 3517824.674 0 2109591.113 3089503.089 1076530.874 4589118.471 3279211.817 2674738.288 4274830.974 2420137.074 2554327.267 1671356.043 1563935.199 0 0 1842137.409 2600264.545 2637657.088 1539829.48 2357273.154 2456976.934 3603303.345 3447501.661 2410809.92 4762827.238 2908621.045 2872164.079 3167399.677 2104046.686 2451952.121 2883133.038 2940837.165 2041311.751 3724960.901 3898733.097 2552191.954 2039421.258 1807739.757 1659335.091 1524677.303 1675780.601 C00248 Lipoamide;Thioctic acid amide M+H Unique InChIKey=FCCDDURTIIUXBY-UHFFFAOYSA-N 206.0668 284.5 3 206.0669_127.5 1720906.698 595998.3988 1644588.199 2494085.85 914336.5936 581009.3372 1759413.2 969378.5274 1480562.94 1746162.307 849794.5396 769348.3028 1716144.906 2217866.436 1876353.589 2569077.577 1424910.67 1977371.943 1614007.901 1421666.173 1314511.05 1437216.091 837724.5307 1599397.079 1622706.653 914062.4144 1802027.544 2848512.922 2396874.38 2138962.744 1770862.16 1947605.256 1875304.567 1880575.95 1771479.383 1211827.983 1177258.441 2045651.251 1946710.539 1924826.188 298010.4266 2246285.18 2668709.476 1850640.675 2185103.416 1980905.667 954134.1603 1459799.281 1994669.721 2072941.085 2183663.904 2247818.221 1861613.494 1698841.775 2762300.482 2629204.107 2679206.478 2139343.068 2146211.819 1807120.186 1928634.776 851601.1671 1983021.6 1050942.334 445330.3836 914883.6639 1581130.875 1177515.779 1089352.103 1651705.356 1101086.007 976528.3293 1787226.871 1252378.37 1680279.685 1719438.563 1924598.172 2921701.547 814139.2784 2021140.988 951552.1593 1946704.334 821169.9533 1639512.047 1269280.994 1506713.152 1590054.944 1598085.896 1075192.719 1607704.987 1632493.542 1368192.833 1414046.369 1914812.425 1784384.583 1583995.812 1686744.809 1632478.046 1531122.489 1233143.602 1707658.042 2035315.145 1629829.594 1860422.125 1396852.522 1613866.425 1786238.273 1641186.234 1866656.951 2638745.277 2169026.693 1937795.423 2295358.954 1908343.72 1889654.54 1187700.893 1691693.81 1182730.371 1430114.137 1182280.746 1715806.537 1768022.942 1418176.13 1485429.894 1356263.892 1299770.951 1544787.175 2115939.087 1849030.212 1733900.962 1713144.911 1641700.881 1372745.745 1357585.355 1647929.332 858994.0984 1478138.152 1449067.227 1671476.841 1826418.077 1909088.279 2808564.506 3082344.822 2912380.676 1681915.957 1831997.335 1386081.483 3214085.427 1511243.475 1504320.887 1253295.246 1148672.939 1353501.406 603186.5508 1595608.058 2167714.891 2149618.044 2309826.447 1882478.994 1347887.742 1557890.325 1346104.025 2577104.856 1696302.785 1664271.232 1775367.666 1666996.434 1624820.017 1425934.977 984457.5537 1328173.275 1548207.696 1424190.556 1578961.519 1718815.779 1291055.921 1221116.637 1856539.951 973481.3954 1743741.228 1280459.76 792630.4095 1631928.552 2232753.106 2090552.425 1752477.106 1805818.059 1220325.045 2007012.654 1317043.578 1739082.417 C00248 Lipoamide;Thioctic acid amide M+H Unique InChIKey=FCCDDURTIIUXBY-UHFFFAOYSA-N 206.0669 127.5 3 206.0717_57.7 0 0 0 0 6573360.315 6265185.952 0 0 0 2471772.441 7650829.159 12858161.51 18896851.01 11974871.05 1616841.561 6964390.539 4900092.671 0 0 5290052.141 7026736.736 0 3108589.714 4207352.873 6769221.923 7592446.469 139056061.1 19029157.75 0 4786525.849 2905614.011 661636.2093 2944017.274 4219239.108 0 19186176.66 22213651.87 5804359.648 0 5794249.153 0 2038741.218 0 47895.84281 6877644.839 7201249.207 0 9747980.782 0 0 0 0 3534406.837 3937587.599 8315552.257 0 0 5294387.735 149785.379 59233277.47 751222.1134 1039058.152 3001616.836 5272943.084 0 0 0 17319937.07 20170668.2 16358501.58 0 0 3201074.315 3227249.112 12255019.06 3721540.282 0 4664275.623 8776428.87 16020915.9 0 8606333.344 8955431.813 14724971.67 0 29441149.9 8812739.693 11602286.08 7686260.422 22559216.42 4020880.077 22014062.63 13763760.21 12654174.32 0 0 0 0 0 0 4385669.021 4390312.243 7252596.424 4113115.393 5693596.452 3148756.773 4910326.235 3217941.382 4832853.522 188264053.6 4853013.48 5739135.476 5075555.248 5235264.108 4349432.024 4425480.177 5378928.466 5386622.019 4696853.606 5090869.404 4475621.496 4379075.012 4454164.039 5044233.234 6113336.026 5570117.739 3803867.039 3642553.642 6540619.659 6938475.041 4811925.545 6154826.037 7234345.984 5309381.68 7044553.873 4627505.461 6028926.135 5135085.071 5195828.657 4082193.057 5235967.912 5222823.218 0 0 0 0 0 0 476574.7071 562932.4658 0 0 1074934.491 2438713.753 18772067.63 6216687.791 3688487.741 17665226.77 10767483.32 7079668.073 10113219.77 10295590.77 4674875.852 0 0 16371445.11 0 1026321.277 527408.5243 9235059.646 12742630.19 68860640.83 0 21479600.71 5374097.337 14416813.82 13044590.83 10077487.2 0 21498264.35 6510020.379 11540434.84 6607381.128 11937122.67 8870124.739 7522588.463 7727494.159 0 0 0 0 C06584;C07559;C14353;C17930;C18924 4-Chlorobiphenyl;1-Chloro-4-phenyl benzene;4-Monochloro-biphenyl;Chlorphentermine;2-Chlorobiphenyl;2-Monochlorobiphenyl;PCB 1;Dimaprit;Benquinox M+NH4;M+Na;M+NH4;M+2Na-H;M+H-2H2O Multiple NA;NA;NA;NA;NA 206.0717 57.7 4;4;4;4;4 206.0828_27.7 0 0 3910606.444 5147586.535 0 0 2285107.348 3824158.195 0 2763618.044 0 0 4199790.819 20226292.94 0 0 0 0 3428972.749 3582227.977 0 0 0 0 0 0 2757436.941 4151863.153 0 0 0 0 1542007.4 0 0 0 0 0 0 0 0 0 0 2043777.476 0 0 3616170.048 4498763.882 0 0 4942321.167 5650806.673 0 0 0 0 0 0 0 0 0 0 0 1926586.805 0 0 0 0 0 0 0 0 0 0 8104545.216 0 2867968.044 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4897223.757 4571127.019 0 0 5065408.112 6019485.638 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4436806.725 0 0 0 0 0 5271206.258 7695914.375 0 1297618.179 6817230.078 4892193.467 0 0 3833372.146 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4484543.733 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5960399.338 5912045.465 3256674.119 0 C07070 Levamisole M_[+2] Unique InChIKey=HLFSDGLLUJUHTE-SNVBAGLBSA-N 206.0828 27.7 2 206.0893_13.5 0 1032972.241 2993110.372 3751264.381 0 0 0 0 0 0 5708283.353 0 2777491.141 0 0 0 0 0 1633005.969 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3236800.628 0 1690207.955 206314.4592 3339297.622 6602706.485 229184.5532 255117.5399 250146.5346 259159.2696 213462.8607 271134.5356 209040.541 230102.2646 188825.4909 2086237.925 2049292.402 171632.2387 238649.5358 186547.3199 219270.2142 238090.7314 174896.2679 208415.8613 186455.6314 209543.3824 240888.0577 268242.2167 191735.5693 192741.6651 242980.3735 206406.9737 261075.6426 207330.8803 1854141.204 238736.2682 260268.2053 200190.3259 191744.2425 224794.2419 225294.3987 280420.2712 1943810.939 3189623.525 225614.4826 222237.7013 243229.4194 280670.9691 2370683.842 2346392.163 889054.1288 772160.7331 219567.4106 5917119.14 232060.2307 197763.5351 3768037.114 208673.0887 235141.9603 748577.6382 1976191.614 773149.9659 227875.2368 188902.0185 221698.6041 271913.5903 206347.1773 136013.8809 229064.1275 191479.8693 197852.8665 214969.9277 197395.0942 175861.683 241402.5728 235327.6216 171581.1827 227143.0893 151807.6426 2465889.822 1163709.597 227199.2817 223204.6832 199920.2518 188618.3808 174000.1306 192936.7543 196099.1705 215746.5351 199943.3051 159073.1311 3871860.859 219360.3428 192013.3881 208062.1767 233338.0411 209695.6664 4144310.71 249586.8993 694264.9813 1737433.965 4657148.14 212572.4047 232858.8287 200543.4423 1139016.613 226611.8147 219935.0269 217056.0126 205774.4489 238036.8978 229058.5063 169909.8991 190285.3364 179460.9956 191870.3236 1856551.906 219441.336 192465.5761 208454.0654 205546.2296 229385.7383 234484.9894 175816.3486 2779000.315 166345.2465 171267.4512 193269.8335 1948179.221 196532.7425 195758.679 213567.2371 228428.5504 3328815.577 189694.0052 170741.6056 166970.4969 215094.9734 185454.694 213423.7177 188325.4735 2133879.956 187814.921 2203527.632 2699810.561 C04259 NN-Dimethylhistidine;NalphaNalpha-Dimethyl-L-histidine M+Na Unique NA 206.0893 13.5 4 206.0931_91.4 0 0 0 0 193053.728 220157.0657 111273.5234 380462.5889 323395.8227 653711.0446 449155.3095 807611.1905 477220.9865 378392.0886 310913.1667 444067.7116 374109.8234 254261.0805 2836550.685 25973.92394 256332.4094 334945.138 333044.4866 335088.0597 176375.8026 239900.9721 0 166476.5079 346093.0297 4066067.862 260521.4648 246142.3001 311475.3253 331154.6062 179099.6 624825.5356 580789.0848 311803.8381 225367.0791 150123.3668 248435.2611 535887.6471 340655.1701 230550.9938 158512.6628 0 0 0 35974.71377 229596.106 111620.1121 0 0 110508.7118 0 195333.3454 267112.7046 173199.3815 249355.093 688987.4245 0 132166.4835 0 597939.3768 0 201951.7341 0 728607.1344 513276.7511 691891.5989 274711.6903 0 389562.0846 108197.8542 424208.2783 0 0 133171.8732 250098.8763 397965.5531 729723.6642 477127.1748 0 564796.1382 232217.3008 657939.6029 621724.625 440573.2199 146957.5112 489214.9352 0 425466.7254 0 193974.0174 0 0 0 0 0 27923.12283 0 105281.3493 0 976391.1561 304004.5505 31247.34559 0 0 0 0 0 0 0 0 0 0 0 4800797.596 0 310447.4661 0 0 0 465665.781 0 334776.3836 190170.0992 0 367992.6677 439465.1866 390962.4359 0 151700.2632 0 0 0 317363.9941 0 0 0 54080.1899 307321.2784 0 0 0 0 0 0 0 0 0 0 574347.4478 0 0 187293.9909 3916221.221 0 181735.9636 757103.6449 0 0 0 0 0 341464.7515 700199.8321 0 0 0 225934.7179 0 529792.3332 188797.643 291746.1933 249965.1779 215397.7277 228923.4565 748181.449 0 1075483.235 0 138486.0752 0 0 90257.72793 0 79738.04334 0 0 2420713.01 C03592;C10071;C10080;C14082;C14098 5-Methyl-2-deoxycytidine;1-Isomangostin;Mangostin;1-Methylnaphthalene;alpha-Methylnaphthalene;2-Methylnaphthalene;beta-Methylnaphthalene M+H-2H2O;M+2H;M+2H;M+ACN+Na;M+ACN+Na Multiple InChIKey=LUCHPKXVUGJYGU-SPDVFEMOSA-N;InChIKey=JUHXHWKPHWGZKL-UHFFFAOYSA-N;InChIKey=GNRIZKKCNOBBMO-UHFFFAOYSA-N;InChIKey=QPUYECUOLPXSFR-UHFFFAOYSA-N;NA 206.0931 91.4 4;4;4;4;4 206.0943_45.4 9073035.532 10127124.08 7536304.845 6841223.493 268678.8178 169623.6956 449949.4453 920994.4175 0 0 1905324.675 0 2285820.195 451138.3714 946601.4686 1068513.922 0 336394.3448 1293884.68 514167.8148 523617.9621 955096.3909 413131.6666 0 1094540.369 131234.6142 0 370626.4839 433766.389 2152630.857 186034.6016 490656.6699 268460.7604 0 608818.6799 0 3832059.663 732931.5301 272958.283 403374.7344 368460.957 580310.7256 0 441848.1249 249351.0065 472850.7223 6213683.556 6414313.282 8489072.674 10683312.46 8986777.853 9172599.474 708127.9394 433548.4561 4674840.84 885124.7135 630018.8955 375170.6424 901823.6328 1279896.443 2985659.633 661347.4254 0 528757.4791 692624.7481 788318.9026 587462.9811 633739.0653 873045.9127 615500.4887 622901.8496 0 329116.9659 684440.3745 683079.9427 0 0 566820.338 733442.6725 822750.058 685113.7119 599929.6579 1179958.2 1141475.938 713477.1882 3071803.059 980017.8947 1559177.442 543680.7673 1590629.404 501427.5108 894912.5624 443141.7938 414556.6741 7656666.402 7636408.577 9022041.318 9367256.529 8556960.644 8325020.37 164596.3587 322241.5468 2670585.965 0 1568379.482 277797.9897 930153.5415 27207.62304 1240997.627 0 1507268.669 278836.1795 189732.4877 645950.7994 2633084.87 544204.0473 476389.4682 4000971.646 243323.9121 330231.4153 96702.291 73660.28256 548026.4107 1326114.909 1289373.218 2454957.206 2510863.245 0 1037992.574 2858217.237 918048.6994 823469.7428 2889502.556 676838.9057 1346847.371 566572.8221 365874.0901 666317.3838 350699.3765 341119.2758 81072.30371 322788.9811 7575394.77 7527369.389 9457395.646 7899595.491 6885263.902 6726355.635 0 0 0 3223995.715 0 0 91315.99283 0 4934341.399 0 351551.5473 0 386293.2824 146433.9784 2892882.187 0 0 0 0 0 0 2653810.955 731562.2512 3561197.984 1823971.924 26775.15827 577156.0876 2144647.12 0 0 1413940.679 302590.1463 101283.9428 2212595.333 148804.8876 0 216279.6432 269411.8906 954402.0273 6541966.379 6245667.677 7666200.33 8209184.674 C00806 Tryptophan;alpha-Amino-beta-(3-indolyl)-propionic acid M_[+2] Unique InChIKey=CBUUWFVFZSZOAK-UFBFGSQYSA-N 206.0943 45.4 1 206.1006_45.3 163213094 185249223.4 136090561.5 130521767.9 7264136.752 6889428.792 9360250.729 9187797.298 3496769.374 4436432.622 20231994.63 6789228.55 46675343.9 10280116.33 20160872.39 21605404.04 8002334.026 9225961.737 5654957.94 10108860.55 8642837.048 10541254.16 10959658.56 4698280.456 6172946.457 6419180.78 11262938.2 10369292.84 11879582.46 14514731.15 4670338.591 9983949.005 8232158.871 1496377.025 13366010.84 2128911.479 25871458.83 15973113.66 8918652.356 10444045.59 9957228.265 12994383.73 7118387.509 6185023.57 6150412.328 6055686.524 120740795.1 119538971 155530417.8 187015639.3 160222989.7 156404787.8 7164794.628 7044417.107 4988751.812 16351041.24 9960995.649 10093529.39 19681769.67 28178005.21 5532410.656 13301493.69 2627811.94 10235361.01 8321289.444 9054431.867 12505190.93 14095929.8 13709019.91 11349907.28 12930487.3 3033481.09 6224340.294 6070384.863 10395632.99 2307480.091 3542102.291 10814081.06 14440354.97 18998631.57 13665179.68 14219557.1 22875898.54 18407412.46 10456467.47 64137142.7 19000224.98 6515195.406 12171881.67 17159158.48 10818704.78 11212391.89 7161163.708 7294185.375 131972892.1 132363702.1 153639597.6 169974823.8 148601995.4 149669117.4 1941694.59 1663823.666 7811726.057 0 32486263.15 6121441.579 9044238.725 2532547.395 13879888.3 2920382.895 31065111.23 6437757.943 5771698.472 12304015.43 4149374.147 11395209.12 13713962.18 3494780.551 5155212.658 7901709.542 1037727.736 853638.7189 4273957.577 27692615.74 24381078.75 24427954.31 7588028.809 0 22591747.89 40078900.08 7138385.222 16825616.29 55839655.63 17691367.18 29079667.4 11369483.78 10303149.34 14580439.54 8585390.122 7027458.367 2717118.004 2431051.416 134292838.4 133541306.8 164856893.4 153031490.3 131969168.8 133205828.7 6357630.453 6460238.828 7258530.326 9736154.08 2723701.379 12845612.04 11004921.51 6744664.011 12701725.36 2725815.339 20239730.62 4490211.752 16430631.03 13734490.03 9118595.317 5961090.843 5998658.989 1888838.133 11264035.98 6423151.572 6369887.888 8864677.32 16171224.56 9885651.521 5460849.378 9804761.854 11643714.33 28412793.32 6381065.39 8277539.198 8268477.538 16167551.66 10345868.84 11592248.15 11074491.44 7240857.042 13191871.14 7405864.513 7506693.82 129154804.1 127341078.4 151811365.8 160759516.5 C00806 Tryptophan;alpha-Amino-beta-(3-indolyl)-propionic acid M_[+2] Unique InChIKey=CBUUWFVFZSZOAK-UFBFGSQYSA-N 206.1006 45.3 1 206.1177_11.2 1452070.093 0 0 0 0 8331.861987 0 0 0 0 0 0 0 0 0 0 3962341.766 0 0 0 0 0 649254.4204 0 0 3131709.109 0 0 0 0 20119.10471 0 1837705.567 0 0 0 0 0 0 0 0 0 0 0 12396.3939 0 0 0 0 981154.577 222963.2841 200846.2284 249898.2654 230796.8212 209309.5561 240022.1791 4470757.066 208355.2278 298586.0928 175655.4309 114374.271 162449.3888 157188.4608 185246.3759 238591.7885 166485.4484 237383.4501 212380.8184 187151.1756 152981.5918 215713.2537 177043.1191 224596.9929 218217.5392 212751.089 187761.1303 205838.8204 187909.3487 260970.5682 181398.7575 231500.9965 211941.6731 207740.0386 170236.6421 202731.1922 0 166649.6457 151260.2744 6447556.803 170003.57 217033.4447 216738.6608 191814.2708 224450.9784 187436.0415 201682.0922 225888.2564 633321.5876 233414.4975 224789.7418 430237.6405 240661.9485 2935885.457 224610.8061 226074.5223 224383.2466 207808.9118 186989.8558 206758.6372 196859.1036 219553.6502 195148.6563 211068.3754 218146.0598 197738.9171 203620.0385 201057.146 202244.6788 2411332.157 191852.2386 250561.4821 226442.1184 204713.9357 224450.0697 209599.658 6343012.099 194121.4432 220740.9051 247648.2201 231440.3701 223449.6691 208162.6155 210115.3484 226493.2429 215054.1401 233516.1908 232410.346 197802.128 207660.8176 210756.3494 201365.56 224366.5756 204705.6002 234618.7013 226920.8547 246814.3294 209668.1605 194178.1304 203376.8073 171265.6628 189274.6614 158283.9215 218115.8556 179791.9998 81676.98717 112197.8174 230633.5126 2767002.271 194628.137 124777.6112 196085.4396 227233.4634 0 0 173984.6342 166892.784 186073.6442 226443.1607 364020.8806 246694.9102 194861.15 172470.5346 91108.19167 72150.63567 151181.8769 133614.6323 164218.9589 165556.8423 319227.9991 108430.7726 76928.86018 105145.2881 213554.6246 233917.0553 142873.9896 229386.8926 58398.00938 119612.4878 182784.2762 3233190.574 7652576.885 C10846 Bellendine M+H Unique NA 206.1177 11.2 3 206.1217_57.5 0 0 0 0 0 1828308.944 0 0 0 0 0 0 0 5664027.014 0 0 0 2260123.54 0 0 0 1812117.537 31548.26073 0 315136.5529 3175812.772 0 0 0 0 0 0 0 2242391.311 3138597.275 0 0 6943441.22 0 0 0 0 0 2310783.29 1860665.174 2592007.44 0 0 0 0 0 0 857908.3697 779958.8005 0 2710434.575 3315149.202 4361449.655 0 3660652.26 0 1224597.549 0 0 0 3480811.751 4207218.281 0 0 0 3847363.86 0 869780.69 780481.0736 403313.6095 0 0 3497407.237 0 2339125.034 1697907.233 8684140.991 0 0 1155366.225 0 0 1865123.803 647013.4613 6152371.788 451976.044 2999466.287 690323.1126 979798.6531 776751.6721 510802.7799 0 0 0 0 878126.2608 868084.4674 0 0 0 0 0 0 0 0 0 3400731.755 0 6675022.473 1338533.016 2570034.72 0 4300780.991 0 0 891397.7815 850692.7532 1589914.214 2774783.115 0 665422.1683 0 3840004.238 0 4184687.278 0 4367216.429 2574969.82 4447262.35 0 4062082.762 802491.5598 1054550.682 2501590.696 1717928.474 829815.8715 829107.3985 1633358.4 0 0 0 0 0 736866.6996 636888.0887 1380687.603 1689717.513 3854800.905 4142100.756 5260838.49 3584782.773 4236651.044 5367643.249 5602168.798 0 5837175.778 0 0 0 0 1671126.535 0 630963.8366 775527.8861 4599176.529 0 3756332.268 489202.0768 1895634.972 4398749.231 299198.3811 2838309.712 1232013.225 963418.5974 2849774.609 0 3376225.656 979114.7037 1400908.738 2824537.232 837798.7389 785135.8862 0 0 0 0 C17225 Tetrahomomethionine M+H Unique NA 206.1217 57.5 3 206.1273_49.8 7697518.174 3167400.226 2607616.091 2746669.233 1202516.221 1072749.343 476916.5288 272322.4116 3762707.596 330339.0647 875274.5176 563619.795 1441171.085 779240.4698 323102.2781 789697.0656 781887.3982 1096408.349 611726.2175 1557043.352 882897.3602 1180061.238 376524.4511 416986.1375 1119770.576 1009553.166 556797.2828 1861259.381 741102.9038 4975162.84 483465.6151 545312.9071 3723742.698 1695977.296 1127867.779 701346.919 1891456.161 629690.8365 387098.5422 985170.3359 600549.5676 1186278.272 655817.3656 0 1062652.288 945285.1792 2823980.659 2694797.123 2646429.924 3213185.28 2545729.883 2735729.018 1548594.52 1933687.465 4039704.795 504281.8824 644756.8619 3582960.655 515526.0561 546484.5133 531665.6607 523615.0554 1393821.229 681988.0824 1104172.817 0 639551.8546 1089559.675 2373807.428 376423.3572 2974948.793 421069.6621 2267667.957 593541.7562 585805.5772 6048106.516 1052454.953 425784.0351 1331687.692 705107.3031 925252.5599 783264.4546 946595.5552 739106.9653 715001.2222 2266163.723 0 798355.7022 340182.0945 686039.2504 658929.0796 680871.8288 657479.0007 558991.2418 2356660.286 2224617.83 3938348.402 3334810.279 2977371.834 3451988.885 744252.7031 0 3155189.629 2630576.58 994216.9574 218034.4785 546991.1303 928405.0321 606890.2905 3941661.024 1775872.559 0 1022146.529 2828970.606 0 1742513.615 136375.6811 0 103810.9216 481445.4449 0 0 1704489.605 562909.4978 2167906.709 736756.1044 0 2280278.592 3112652.614 2010540.828 673959.7854 777989.6648 1090902.566 765252.3031 791189.078 0 0 0 691980.3271 2373096.253 177401.6918 161005.8 3113206.436 3239162.953 3609049.577 2232975.877 3728543.454 2529357.023 189771.7943 420784.0515 1695421.891 2159895.973 561553.955 1055329.463 565926.4174 727220.3793 3124245.765 3030946.805 0 1453912.101 1570085.874 626258.164 851100.8851 373957.0379 0 1427466.526 449935.4477 1030288.841 679947.391 542818.7359 742585.4263 1330118.221 479192.2441 465948.0473 1331634.667 2541627.915 1765428.72 405355.7644 2430160.591 424884.779 790244.1136 621234.5259 471863.6348 3243189.588 513623.5327 411775.2968 441227.413 2590701.6 2557951.116 2259539.697 8566868.249 C04083;C08435 N6-(delta2-Isopentenyl)-adenine;N6-(3-Methylbut-2-enyl)adenine;6-(gammagamma-Dimethylallylamino)purine;N6-Dimethylallyladenine;Triacanthine M_[+3];M_[+3] Multiple NA;NA 206.1273 49.8 2;2 206.1388_12.6 105007.2438 61693.63804 0 0 721493.7538 462060.5294 419850.6556 0 72504.28219 492951.0253 0 0 0 985250.4947 36194.77309 5515158.07 1040535.918 44505.80707 883309.3877 12393.81483 0 80636.8167 0 67992.38391 0 0 0 0 33664.8983 93525.21935 66220.3598 93811.18908 168152.8198 0 98878.55629 81397.13796 0 76691.91673 42207.961 23516.36981 0 74136.71849 0 33604.98671 694836.1865 18743.20761 0 0 0 114391.127 111837.6163 0 123148.5501 159952.678 444392.2026 593594.7283 125226.4573 153477.3444 151298.1305 141611.3532 195407.0964 125122.9094 5912812.462 758405.8765 135124.9252 705436.1636 130377.1839 185746.2061 118487.8833 109085.3026 825537.4539 112014.2306 123869.7997 134922.9842 133957.4331 152729.9836 149096.5036 118866.5505 131986.4358 125502.5852 125284.0587 144623.9937 142422.591 123031.1061 95072.59633 125885.1748 146385.2056 134751.0767 145008.2643 115098.0323 133826.5413 115473.2256 145525.4437 116231.0084 138850.8587 119976.6654 949383.5047 0 0 1282664.239 50400.42195 27295.81762 2393134.226 1462519.148 23448.56976 0 0 0 109012.2659 3146322.621 49328.35888 17366.34295 51534.85424 829527.7829 0 68364.72204 0 1582370.937 0 44325.31604 0 52309.80409 24707.24939 0 0 62824.66547 0 0 91251.0341 29842.15157 26764.4515 15533.57182 3761866.073 47159.67793 0 369527.5207 0 24562.62155 0 0 0 14869.60972 16704.09968 16377.76624 20704.07848 87460.65792 69260.06218 57661.4518 84244.99703 59479.4679 87064.98791 79144.85106 63181.07084 54970.80593 42348.21415 1810946.659 88628.13145 105818.2192 35304.29998 49907.48737 59545.93687 127642.4965 0 0 0 0 96914.52129 91864.67617 67816.38314 0 131843.5149 108337.0787 92247.77097 69616.88377 583070.3508 78186.88952 113624.2809 62519.97408 113725.7809 88758.15014 81530.09897 48794.13216 115266.4687 3558498.469 1509424.557 71780.71815 57865.34985 16811.33061 63185.11287 30873.11029 2139404.862 C05944;C07673 Pantothenol;(R)-24-Dihydroxy-N-(3-hydroxypropyl)-33-dimethylbutanamide;Dexpanthenol;24-Dihydroxy-N-(3-hydroxypropyl)-33-dimethylbutanamide;()-Panthenol;Bepanthen;Bepanthene;Bepantol;D-()-24-Dihydroxy-N-(3-hydroxypropyl)-33-dimethylbutyramide;Cozyme;D()-Panthenol;D()-Pantothenyl alcohol;D-P-A Injection;D-Panthenol;d-Pantothenol;d-Pantothenyl alcohol;Ilopan;Motilyn;Panadon;Panthenol;Panthoderm;Pantol;Pantothenyl alcohol;N-Pantoyl-propanolamine;Provitamin B;Synapan;Thenalton;Zentinic;Phenformin;DBI M+H;M+H Multiple InChIKey=SNPLKNRPJHDVJA-UHFFFAOYSA-N;InChIKey=ICFJFFQQTFMIBG-UHFFFAOYSA-N 206.1388 12.6 3;3 206.1483_105.4 331348.2946 444297.838 1158215.876 532291.9581 705562.5911 831499.1062 576828.1889 511566.5133 629992.9648 594707.0606 609687.8247 311067.2385 549955.1097 546019.3184 479653.6635 568548.7323 307560.0388 245156.8488 504320.8558 805319.2835 449540.8983 1084938.891 698851.4429 444754.6571 447927.7884 345372.9499 296965.4108 854940.6042 750318.9445 903138.3795 660147.6829 220105.8664 688287.8911 639859.8935 477700.2701 852883.3648 686246.4486 684297.9756 307759.9618 846384.3111 637412.1307 558145.9994 556606.9543 495439.2992 505849.0243 809903.012 577115.1251 1226669.588 1342094.085 312378.407 829284.1554 464188.6981 993709.7632 801117.1691 531912.6737 576963.9431 780067.8344 778771.4389 908477.0008 915489.7223 866537.0808 1019908.124 1106080.181 705808.062 688904.1468 628489.7437 818354.8299 475889.4298 952307.0181 750018.8744 560678.1006 531521.0471 408824.4835 830699.6975 555540.5831 449989.274 766340.9347 770233.8447 632474.383 334115.8806 606509.5767 559261.2046 675361.7211 403105.4496 473098.9637 580396.5142 695476.1616 390365.2321 438621.6111 402810.9681 560111.8161 336644.3597 317758.9564 501463.625 326186.2046 494301.2933 540329.7674 488338.5204 453047.9507 591228.644 643209.6794 298486.1351 574007.4842 110661.1029 669865.2268 601269.986 652107.1157 600657.5565 718105.9835 600393.9693 554279.5086 674717.3428 1273508.82 613767.6948 564305.5986 468740.383 741484.6807 589750.7568 514112.5759 686510.3273 463758.0377 582870.8966 740355.6359 898725.3868 758182.5769 644819.3602 724934.6124 554784.3915 913427.6074 1303764.64 522854.7539 406454.8094 782845.1862 513111.805 335852.1606 471953.4873 524208.278 490839.47 608453.7145 570095.1308 483888.8246 641301.2143 708823.7256 932955.3506 747989.1052 707659.4383 926182.5897 758612.2886 777035.2337 564514.5104 870391.416 612365.2065 436805.1265 541082.3875 817478.4158 625242.6101 531305.863 641066.1889 661437.8088 621760.4963 716869.4233 855551.0998 0 0 0 567763.2933 673504.2917 739686.9806 537088.9856 832562.4757 659288.1039 773528.0442 633498.4458 601891.2392 594159.0169 0 454333.4238 608006.7203 255736.0558 650007.5671 710956.6725 748075.4197 433793.9246 754834.3672 512927.544 633940.8821 511385.1796 932810.6339 657032.9964 680196.0875 772270.0121 C14486 Norethindrone enanthate;Norethisterone enanthate;17alpha-Ethynyl-17beta-heptanoyloxy-4-estren-3-one M+2H Multiple NA 206.1483 105.4 4 206.1483_235.5 417886.3725 851649.6458 645378.8553 554345.4634 701701.2204 1030817.057 412646.7358 984360.5556 1126142.225 324129.9329 349447.6832 654836.8739 607141.6204 1001606.723 969473.7459 632278.5701 659599.746 1127355.319 623712.9187 640273.1781 610199.1194 906724.6062 568527.2702 687140.2097 1383684.301 1161340.16 554771.21 1334736.571 768264.7749 1301069.474 1049198.747 735648.4691 999997.7176 822872.2197 1034930.121 1054394.228 858934.4772 756354.9095 707390.1734 961943.3717 1126745.788 684488.4678 1181514.044 1319149.532 1314913.249 947101.613 1367865.444 1028229.46 870632.2153 893808.9169 869399.4958 699379.4292 1186787.908 913797.3442 1028039.083 993147.4188 859398.6318 1081996.602 908270.3945 1313765.121 912850.9991 1239457.786 1461958.122 788790.0805 1005325.669 717780.5211 645509.3569 1041068.874 1065529.235 324083.696 459008.0565 1336006.494 779528.973 1062570.775 470487.0188 1162938.54 658641.5932 598728.383 743179.303 1274921.107 588664.9763 780255.1457 803955.9399 1322057.526 865635.6233 736426.6892 825820.9265 758782.9602 957742.6789 736180.481 390224.5589 781974.9241 818980.5834 1076461.162 808120.2546 571191.2687 793372.3831 231560.8314 1297862.668 862852.6605 270508.2072 648975.1652 759057.4447 1122532.708 1390724.799 725935.1551 886440.9209 1325763.491 1019207.575 297197.9314 505512.0121 421752.8078 879823.8731 1019938.943 1142601.911 633105.829 719329.2997 947634.2362 814806.2168 1153891.224 621527.0567 1089105.135 1253070.909 1037457.427 1116043.794 963109.5214 925611.7596 921997.7593 957908.1243 1237076.14 1156550.779 1208080.387 849440.2578 885961.9617 772548.1945 784681.5714 628293.4657 630132.4994 715574.815 1082945.819 861136.7436 875898.8002 748396.4526 465239.6829 803584.4449 919509.2612 1254546.305 942022.1741 312810.6675 666116.5244 963854.689 1116702.508 205339.1955 1072869.314 1187032.512 972003.5506 948550.0371 1870845.305 943011.3746 822322.0336 1026088.302 657951.3195 709171.6907 793053.3115 634964.8807 802873.4919 402034.8311 301710.5477 591217.7041 562484.0105 619994.4065 1146654.208 547011.6246 852780.3768 912984.8389 730438.2109 1042493.977 532242.4312 948484.2338 1293827.457 1099799.652 1337150.998 699322.2644 397452.2524 916070.2842 708191.9521 868696.6127 800945.8412 1032934.43 1216964.429 887943.4436 C14486 Norethindrone enanthate;Norethisterone enanthate;17alpha-Ethynyl-17beta-heptanoyloxy-4-estren-3-one M+2H Multiple NA 206.1483 235.5 4 206.158_106.3 0 0 0 0 3993676.2 3487878.237 0 0 982035.1825 345722.1759 626864.3543 1203155.226 1788211.477 300640.4725 237161.0678 315579.4051 340351.5875 0 0 0 282630.883 574325.0555 770389.2671 211344.757 2308117.168 2602593.101 611328.1344 219397.1408 103740.0585 546746.8718 396145.7278 292846.7467 474656.5321 102061.406 0 1304144.279 848814.6019 245344.6549 0 418549.2533 49289.93985 640140.1288 48179.58508 156439.0505 1446735.274 1280635.897 0 0 0 0 0 0 575707.4205 203088.4857 411681.764 0 0 309909.3118 602686.5214 2014105.167 158262.8075 286334.9282 1600301.241 197337.4311 188723.9264 1089128.097 0 711400.3425 1391378.999 701568.6255 103870.4433 1016549.73 0 0 3117421.887 285993.1779 358737.1892 109576.7448 206430.4325 996357.3965 516294.5804 250955.6261 389413.3551 911553.3161 75691.7288 2402706.744 0 462928.0485 210646.5164 318052.0379 0 647372.1284 1645663.375 1326789.338 0 0 0 0 0 0 255941.5941 258699.7578 214879.7601 371528.5686 712648.0928 0 458699.9559 454306.1895 0 4401014.52 465466.1792 259044.1169 415465.4097 0 443877.7056 302286.48 291297.847 306082.658 297568.3085 281850.8069 254083.2072 466261.8667 0 0 318669.2487 0 0 0 724768.1325 363642.0469 212099.5854 0 653452.0727 0 557382.8919 593511.7927 239098.8572 0 0 0 286566.0985 299215.6366 0 0 0 0 0 0 269750.9145 316931.1998 345980.3817 1027500.52 312098.284 400288.5281 352412.2233 2080379.039 1256702.847 1254575.288 612081.1244 1042308.407 712110.0023 354513.4485 0 0 0 370778.088 0 259836.3143 281543.8847 312449.7255 315478.0894 0 752310.0629 268730.6276 364702.8706 976346.9424 331198.1277 0 465669.1127 0 1019736.03 1029853.315 3823320.287 358715.0583 454999.3825 282314.983 249437.0638 0 0 0 436991.8228 - - - - - 206.158 106.3 4 206.5202_36.2 0 0 0 0 0 0 0 482777.1534 6463510.777 1350535.855 535263.26 0 3105438.002 211697.4375 462075.4933 1030751.101 0 1692152.264 2132325.381 0 1557654.386 0 0 0 0 0 1550023.741 1341000.46 2518411.765 0 2352848.995 2472658.144 1029782.015 2229216.736 0 0 0 0 2687362.253 3469938.632 1141108.032 617811.1448 1157795.275 1397033.379 0 0 0 0 0 0 0 0 0 0 0 0 1050062.971 3441343.113 0 0 0 0 0 0 0 1336729.703 1648284.372 0 3108594.9 4505052.435 1262262.634 0 0 0 1414689.23 430737.6621 1380352.984 1658595.801 1323863.517 0 3152911.724 0 2803485.609 3273051.728 3060055.564 1662831.118 1636279.231 763651.9927 2586847.655 0 0 3206428.717 0 0 0 0 0 0 0 0 0 0 955730.3673 2802666.982 2069365.729 737536.9231 4938483.974 2358057.847 0 3510000.012 3205619.561 1383441.035 2100527.736 571348.0044 0 2935295.854 535829.6519 3466205.575 2918099.543 414808.5542 0 0 884213.8113 0 1466925.732 1114766.154 528054.4332 1123138.451 4073712.576 1271938.633 796348.2819 849905.4197 3234821.873 3355429.288 873420.0293 2542232.061 565491.1477 1647104.487 0 1021800.276 0 0 0 0 0 0 0 0 0 0 402510.6985 3571482.672 4343769.667 1543470.64 1600683.395 532262.7938 0 0 2039870.987 1186247.296 693447.4394 1137135.011 0 0 0 2608025.729 0 0 0 796548.5189 734452.6745 0 3397691.841 1658955.564 0 0 963646.1467 2957613.531 0 0 716616.39 1106200.116 1234510.362 643863.3108 767679.1438 0 0 0 0 0 0 C10837 Turgorin M+2H Unique NA 206.5202 36.2 4 206.8203_85.1 921713.6309 699701.0702 0 0 2357940.758 1583814.035 1348288.93 3494839.595 3117834.362 2210752.133 2369768.708 0 0 3385219.374 1021078.303 2528742.203 2435921.428 0 2831018.957 1289294.222 529970.5678 0 0 1571420.163 704736.7201 0 1136223.854 0 1700227.797 0 0 1898854.245 0 0 0 0 0 1431532.27 1316405.159 0 2437047.228 0 2141521.71 1145385.371 0 0 0 0 0 0 0 0 704877.155 1277990.269 2150632.943 729144.2446 1825867.212 1918962.13 1741359.786 0 1266039.168 2947905.108 1100350.208 3701776.659 0 0 887505.8372 0 0 0 0 1019244.398 0 0 0 1052382.941 0 0 1328175.183 814113.9571 1043701.229 1078130.678 0 1050819.201 0 0 963293.1109 2498651.16 0 2641889.373 1544238.365 0 1218987.37 1388930.841 0 0 0 0 0 0 0 0 2916950.011 0 0 1603301.598 0 2765170.486 0 0 0 0 0 0 0 0 0 0 1608959.87 0 0 0 0 1050506.077 0 0 0 0 1573221.179 0 988982.9581 0 0 0 2157622.627 0 0 0 0 1588288.937 0 0 0 0 0 0 0 0 0 0 2385718.832 0 0 1658134.979 0 0 0 0 0 0 0 0 0 0 0 0 622479.7959 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2085972.707 0 0 0 0 0 0 C14692 Chlorodibromomethane;Dibromochloromethane M+H Unique InChIKey=GATVIKZLVQHOMN-UHFFFAOYSA-N 206.8203 85.1 3 206.8856_50.3 9790978.563 63382798.81 27196405.26 21293920.81 9933770.442 9475682.738 14604456.28 14851907.73 11955045.28 14350568.75 14433167.64 11806691.2 10533981.81 11985008.07 14960306.83 13628830.7 12719943.61 15536802.79 15640967.64 13679054.04 12933669.91 15702326.78 12571514.93 13813516.07 10408989.44 10551271.09 14582703.96 13317519.29 14164441.92 14658729.56 15873070.67 15999718.95 12173520.74 13672697.24 15740165.94 10819495.06 8525008.062 15649614.03 19095490 18693967.21 18081162.19 14939977.83 15907892.05 18441735.58 9405681.298 11324594.06 23834772.1 15626826.92 49734214.85 46892896.76 26207972.92 21470654.06 9667467.238 9979192.984 11844902.91 12288617.95 15484152.99 18124001.27 14965387.05 6930295.505 15227550.96 12956864.23 15721965.11 13868173.77 20114288.32 17154065.44 16769866.62 15438039.74 16917483.73 11576512.21 16292235.55 14509348.36 13395135.98 13426715.25 15585438.87 15061058.22 18251927.57 12347105.71 11006734.08 13498100.76 12992028.66 19423348 8500629.924 8698195.133 16917561.22 7631427.772 16057318.65 18741570.76 17944451.9 15012875.9 17434298.01 13148331.42 11893595.16 11046925.81 35984850.43 36654966.19 42311087.77 35967373.74 38456747.38 40487184.45 14156294.72 14892096.83 12347826.47 13063217.39 8862121.789 17937687.13 15174082.61 16836166.91 9656767.309 4255612.738 13746544.08 16692941.32 17177731.27 14356573.49 16740394.13 13263500.26 15433685.55 20817261.57 19182815.06 18568761.68 16005557.66 16041951.21 8741763.384 9028000.177 10050168.34 11916178.56 18663611.57 15758029.37 7454838.876 7863193.364 14663840.04 12302243.91 9957363.609 11538802.64 7651636.673 18504506.36 15049595.25 18835916.75 14458780.25 20082128.3 14210947.97 14338891.33 40875899.17 40415211.16 31672351.83 33444897.57 40793078.27 38773435.86 14267114.02 14713337.21 15108699.09 14390397.3 22187018.29 19359799.85 14855684.9 16864317.91 0 11644659.11 15724426.65 14256326.76 13229509.61 15375516.89 7806600.077 9078495.058 7327370.113 13178303.23 14969359.18 16108053.72 15073405.33 14280516.86 12822093.87 15721570.15 13826629.54 15972063.69 16556431.72 2041682.928 20146000.42 17002219.52 5645317.427 12678488.49 16086241.57 10545594.99 19943479.39 17259642.22 17687301.62 14829261.22 14247154.79 39700661.83 38134727.45 28040769.35 9933151.402 - - - - - 206.8856 50.3 4 206.8859_156 0 883896.5192 2159156.412 2431462.411 799882.7274 645604.2494 0 1315290.97 1383373.622 740141.9858 1044048.795 1272464.59 995340.7977 1001356.254 1244276.709 864914.9918 950458.749 817669.1203 1444289.836 1568850.353 772583.3215 1019790.347 947766.5344 749869.0973 878818.9799 1362822.23 1548809.026 934209.1054 1073904.16 1160441.601 1215894.508 1214978.322 1553924.395 998246.8809 1095582.846 1046409.858 1131829.203 1156843.32 992762.1864 1050620.079 1205752.537 1172254.046 1206047.124 929805.4821 978065.7347 939545.4717 2597097.656 2502891.761 2721417.169 2836500.662 2077742.262 2030551.999 1619353.646 1606883.51 853517.8018 962242.1915 827483.1846 1460376.627 1267562.548 1344409.292 2057495.897 1310542.888 1057280.028 1329017.25 1386994.462 1333263.56 1719820.561 955896.3978 1109871.59 1217044.255 1251839.503 1215752.326 1442489.15 1613370.938 1305573.535 1196239.568 1003128.525 873642.0942 928395.3502 935207.1307 921551.8779 868992.7899 911680.4694 508414.0648 1174086.609 952265.9262 988785.4426 1183291.316 1353150.359 1119536.806 1504546.387 931638.0863 918176.8969 769775.1574 1436517.397 1654916.931 2366549.235 2523300.306 2335110.659 2405077.106 1413012.539 1642979.812 907658.0598 1151686.274 1172070.154 1474281.096 1048570.922 1202559.847 814760.5295 506502.4325 1124955.805 1164702.54 949552.1582 1153286.086 1178455.122 969639.7269 697646.2646 1070609.502 904171.05 857606.0363 1289184.865 1504370.501 1418586.221 1491662.149 2509771.743 478263.6325 1323451.632 436363.2866 885195.9865 1201503.57 987313.967 691554.4843 1793968.588 1659546.456 1164377.223 1196944.663 1343146.499 1083271.891 1323496.257 1209821.699 976585.6328 971350.6555 1590626.915 1624499.195 1455599.22 2064615.406 2275772.526 2384366.455 1372413.861 1344686.699 907898.2672 1485831.544 1317277.827 1169365.572 1159037.931 1200310.803 1088868.187 875515.7104 1165582.121 1092551.126 1058308.253 640454.2482 456304.7889 1081901.427 705796.8887 927717.2027 1139939.753 1397830.495 1559189.623 1089566.747 1219364.588 1180924.07 1009897.751 848059.095 840110.2457 1947897.987 871885.9593 1364831.881 1884749.237 1272509.64 1144464.901 1516218.093 502640.5497 699888.8583 846453.8295 921795.7706 982411.4005 2318403.989 2369545.913 2334366.601 1044664.544 - - - - - 206.8859 156 4 206.8939_60 85831582.57 59258265.84 51846500.77 49234471.76 180811442.7 188740730.1 169953278.3 186406943.3 150837863.5 170141373.4 209303902.9 161290486.9 112700784 194253957.8 114632488.3 207508808.6 183885021.4 177079695.2 207044195.3 191579495.7 181857355.7 229345303.9 145938882.4 196538965.8 193800568.5 193725122.5 148338878.2 150067262.8 208210109.5 168056324.3 198336631.8 158806798.4 188249152.4 204914150.4 209106647.6 185437981.8 158671208.9 197663453.3 185576628.6 190885811.9 205021895.6 209968494.6 221985673.5 213710713.2 192241118.8 202854430.3 68778540.87 65236975.64 66286872.38 75917176.88 86935185.14 85656603.03 141238190.4 146139266 214451744.2 200174651.1 196552071.5 169540366.4 173546705.8 171505880.3 170305059.9 216905741.4 206424214.4 262132920.8 210857256.2 189221285.1 156618492.4 194511252.7 167352372.6 164164346.3 160907569.8 170766837.3 150183565.2 124876242.4 165612009 178198269.9 206848163.1 187390746.6 203402388.1 203501273.6 203558501.4 211094401 138361152.4 206248686.2 144872251 173066543.8 137227975.6 203655063.6 201550142.9 210075877.6 197466280.9 175817497.4 133654038.6 128847738.8 75410927.39 78646468.78 67042741.33 76386576.04 84327296.12 82604627.8 109220628.2 153181273.1 154467091.5 148927457.6 122894842.9 214106300.4 209813962.9 201327357.2 203115059.3 103424261.9 179775774.6 194957624.2 235577798.5 183129979.8 139443151 119585263.4 208589058.5 151053103.9 179597598.3 218644009.9 132309420.3 112468174.9 209781220.7 179775485.7 202445575.7 178423369.1 211215370.2 185697836.9 204742897.6 178296204.2 219883574.7 204818255.3 164418124.4 171790611.7 194322219.9 209792081.4 210232631.8 205866579.6 225384585.1 213884454 106493913.8 156705529.8 79398707.62 79229563.58 78188477.8 93744403.93 98736965.02 97356406.53 125211218.5 103181283.3 183556989 124188372.3 153365073.4 128970598.6 146291842.8 173317888.2 174083912.7 151441354.3 184016440 165905570.4 189733989.4 262215528.6 227699680.4 200970202 153122884.9 166774548 145175212.1 129848801 106028166.5 245585570.5 154688897.8 174993136 117949236.3 174790232.2 189409115 205366285.6 175512049.4 159221650.6 169313358.1 173001636.6 207867420.8 201555895.2 237156532.6 232765325.5 243251299.2 208895516.5 141157911.2 102200402.7 103036231.8 99135011.34 142714674.5 - - - - - 206.8939 60 4 206.9457_49.7 0 0 0 0 0 0 0 0 0 0 0 2177485.187 0 0 0 1549076.394 0 0 0 844319.797 1001281.231 1947925.06 548849.78 974175.5829 0 0 0 0 1380457.562 0 3616205.435 0 2551430.433 0 0 3580706.769 0 3423590.037 783502.2266 628996.2945 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1880523.285 0 703682.6161 0 0 0 0 1704351.425 0 4700914.422 0 0 743417.183 0 0 0 0 766113.8461 1316426.03 715458.9044 0 1228019.177 2834137.935 0 0 0 0 765793.284 0 0 0 540120.2534 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1133886.797 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274947.8199 1977138.083 2376422.286 0 2018049.701 1238000.98 0 0 0 1175453.046 0 0 0 5568936.145 159773.8953 941181.3072 1371010.682 1588998.572 1623116.191 1974077.288 0 0 1966597.01 0 2655616.937 1006617.417 906508.4243 398874.7693 0 0 0 0 0 0 C19120 Dixanthogen;EXD M+H-2H2O Unique NA 206.9457 49.7 4 206.9821_49.2 0 805724.5073 648292.53 719957.945 0 0 0 1932881.003 0 0 0 0 0 0 0 0 2992353.837 0 0 0 1324710.928 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1524841.999 1378718.424 1779912.577 1763740.124 1862921.53 1420477.685 0 0 0 0 311037.1932 0 0 0 0 0 0 0 0 0 160993.5854 0 0 0 0 0 0 0 0 0 1854956.34 947334.7236 1873191.868 0 0 0 2257379.564 0 0 0 0 0 3592282.859 0 2200139.949 0 0 0 2032551.105 2399858.311 2511761.335 1387317.932 1532518.292 1530187.957 684833.3287 1221652.254 0 2003844.967 0 0 2350509.198 0 3119383.417 0 1594172.169 2025930.062 2910956.938 0 0 1094901.719 0 0 0 1322890.84 1169853.471 0 1355699.749 0 1418764.247 0 0 406781.2611 0 7575580.008 0 1825084.642 1867524.303 0 0 0 0 1528332.48 0 0 1114458.558 591659.1793 1795185.134 1625874.68 1508564.757 1652393.661 2856096.333 2552237.705 1475121.593 970508.9599 894602.0179 0 569407.8991 0 0 0 0 0 1313521.294 0 0 0 0 0 0 0 0 1028886.457 737181.7346 0 1206561.352 4855452.639 1460475.344 0 0 4076742.466 2252276.799 0 661123.8306 0 282958.7707 0 0 0 713642.2787 1500330.464 0 2467850.198 2679070.437 2004752.088 1288205.631 - - - - - 206.9821 49.2 4 207.0175_224.7 31872811.69 24005867.31 24855717.46 30123258.76 19426723.42 15106733.14 18804143.43 9131961.951 12022201.39 4328475.105 13827626.45 8033480.761 4336409.439 6382070.309 10682331.16 2647274.861 4035664.725 4261133.778 15799316.88 33133994.62 15144371.62 33086900.02 18112314.45 19925499.29 12755893.44 7924524.139 2222949.285 8218653.475 3374311.655 3616177.939 4470265.417 11921265.4 8390178.337 19629598.27 14317504.99 17966251.5 6410442.101 8245280.713 23302957.46 19662653.26 21549738.25 13660676.91 6652342.054 16360522.07 3250761.683 9622689.731 19549923.14 45831444.69 20281148.89 12990574.58 19492123.54 17987100.76 3889597.227 25706877.9 8912350.329 10071810.52 9976964.792 20909533.54 28612399.51 32463644.11 17259043.03 28862520.76 2578130.142 36587624.67 6081311.026 7137091.851 31867106.99 24080385.44 19801934.31 5306703.454 16144659.79 22147905.62 32044929.16 11114438.23 17380888.13 26941243.29 0 0 15895681.98 5674994.104 0 16690479.73 15960420.02 14395768.81 32872648.33 10552606 573414.5434 32607527.52 22179089.17 23470545.11 33437451.19 24809318.56 12968214.46 0 8499984.403 5401747.948 38914953.92 5306612.663 9109496.713 9250560.617 9762983.237 10409731.11 22677078.22 13654308.7 21634702.23 18813061.94 11286706.3 25516391.58 17970246.05 11112778.5 23304746.89 20736072.28 5183570.005 2252543.48 3604238.42 12434677.89 3491375.814 14446290.91 30201515.55 17316340.2 21312895.67 30363945.89 11334688.95 40431385.67 27365246.85 2313148.415 23082045.58 1091416.046 13367967.41 5952875.235 1486977.583 9705753.277 20200589.7 18624328.13 31544296.22 1413591.234 4562972.421 26046260.96 29852956.88 12274948.93 13627224.91 12920907.46 10599315.8 4694219.257 3252839.409 6611880.934 3191748.169 8804606.404 0 858982.7033 35722467.4 0 35163991.34 8964746.188 0 32330747.48 22537718.34 14934443.14 14321976.92 21605703.7 0 0 0 4542788.542 26193393.34 13025487.89 19885976.95 35833023.69 0 26881754.53 0 0 10365909.17 28685393.91 0 22515055.03 0 37072803.04 23993799.56 36178583.09 0 23989438.74 25295535.8 0 11627140.63 0 30420180.93 9324306.124 10726756.15 3954695.783 31743005.96 C01344;C18554 dIDP;2-Deoxyinosine-5-diphosphate;2-Deoxyinosine 5-diphosphate;Pyraflufen-ethyl M+2H;M+2H Multiple InChIKey=BKUSIKGSPSFQAC-RRKCRQDMSA-N;NA 207.0175 224.7 4;4 207.0673_61.9 0 14239160.84 4322543.161 2586839.137 6700517.491 6714981.361 513033.1509 211489.8357 798239.0069 1019749.082 1966338.744 810497.3595 1499641.569 14184056.75 1947463.018 3164140.503 1809521.55 896036.67 402200.8823 1076191.402 1997910.082 2527791.671 4012639.682 1513670.646 5784729.816 5819152.124 10261284.66 1834222.952 1318332.482 21065438.45 8203804.628 1702292.843 3989410.432 2669130.148 2330988.585 15377347.9 3180213.405 7666979.816 7572724.587 11161412.86 11864086.94 10567366.19 12824356.33 11089959.81 10103054.63 14291829.69 11188022.53 10448586.7 5976262.303 0 2830436.761 3521663.458 9185409.74 10315255.7 14287490.95 11300642.41 10510258.45 14942690.63 18482146.64 16778960.87 14729140.84 13943379.15 14421917.32 5141187.358 1653546.475 528317.7133 678122.3426 3036778.056 2297530.311 1328725.84 0 1766558.46 4071565.881 3311728.785 5871897.99 2679853.462 1399464.299 4047760.893 6193529.798 2567530.784 1301819.939 1323369.585 1797128.023 3061172.361 3385462.37 4318515.401 2569830.083 2140986.707 4821099.607 5412950.224 2239223.765 17618528.57 17781233.91 10811364.67 4942276.034 2631931.921 0 2862119.821 4962221.387 4620153.234 5763637.24 6561953.827 7280473.871 3934464.978 4523835.804 4919205.322 4097816.181 4341152.737 4415673.185 48647437.69 4337920.467 4230131.056 4097518.849 5222701.948 4097115.863 4186449.082 4149318.776 4314328.023 4404575.296 4342439.999 4786624.656 4961485.116 4404874.392 4666556.632 4847618.49 5059625.799 3921047.768 4668814.413 4654271.18 5027679.169 5337050.745 5162113.968 6007972.549 5260005.845 5691710.506 4422975.24 4871036.24 5213077.263 4656700.787 4680502.334 5501672.446 5818001.985 3418995.232 3477722.903 2513743.512 0 0 0 3835782.458 3383801.603 4392256.034 1385016.092 2847653.292 2302713.656 11442043.13 7526112.714 5067542.725 5560458.643 2966983.469 5358228.947 10277121.69 0 5774434.173 4947595.772 9778244.741 10313849.77 5843826.067 3332307.839 4438765.726 7113724.196 8396096.258 13835894.11 4540612.54 4178235.803 9708303.121 13069373.47 11104459.53 5543565.408 11441777.94 14699262.03 11453218.18 6520103.04 7811378.177 6852771.34 12040793.63 7101478.062 10957872.12 0 0 0 164311.3864 C00482;C01727;C20319;C20653;C20654 Sinapate;Sinapic acid;35-Dimethoxy-4-hydroxycinnamic acid;Lumichrome;78-Dimethylalloxazine;Hydronitroxide radical;2-Benzylmalic acid;2-Benzylmalate;3-Benzylmalic acid;3-Benzylmalate M+H-H2O;M+H-2H2O;M+Na;M+H-H2O;M+H-H2O Multiple InChIKey=PCMORTLOPMLEFB-ONEGZZNKSA-N;NA;NA;NA;NA 207.0673 61.9 4;4;4;4;4 207.1495_49.2 0 0 2441833.158 4786437.935 2104416.048 1639035.65 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1971632.495 2081576.916 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1921890.02 2065841.835 18592737.37 1805624.445 0 0 4101368.598 2471766.585 2962793.445 2892389.888 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2545668.116 2683183.601 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2502534.425 2591493.926 3284084.413 0 0 0 0 0 2396497.845 2196946.36 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1899793.592 1488563.07 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2054799.803 6517686.047 7398956.567 0 0 0 0 0 0 0 0 8007056.003 10474902.58 5408007.556 11928690.06 8485334.573 0 0 0 0 0 0 0 0 0 0 0 3502268.029 0 11987566.31 0 0 0 0 0 0 0 0 0 0 9812906.512 0 0 0 0 0 0 0 0 0 0 C07485;C11005;C16561 Oxotremorine;Isoproturon;Monoethylglycinexylidide M+H;M+H;M+H Multiple NA;NA;InChIKey=WRMRXPASUROZGT-UHFFFAOYSA-N 207.1495 49.2 3;3;3 207.1592_13.2 7942903.401 408133.6382 0 40704.94301 1182116.653 4271713.183 144620.8197 0 101254.5139 0 0 30211.79208 0 2968043.15 1679533.709 1423964.363 818208.5884 686478.8159 0 0 90242.37644 0 318642.8366 0 93647.2945 86052.67746 123240.9817 2706016.833 2057739.68 1116980.983 0 395974.6895 0 333161.2835 134416.3765 0 848314.961 143465.416 145059.0368 0 682531.998 1782527.898 2275438.479 1607448.432 977893.1735 4218062.81 60016.2818 49109.5456 71464.9178 437610.8298 434359.8018 433610.2779 661246.246 671197.1665 667780.6687 671157.5265 586965.0105 514910.6173 479780.5492 0 449985.2473 460227.2857 451650.8559 458450.5759 416970.193 421647.353 476306.0459 472589.2475 23686893.66 437147.2415 447861.0508 420428.6948 2110276.844 1851072.682 439387.176 451108.4421 601509.8106 644101.9326 605254.5206 580247.6617 577903.6267 554698.0254 488575.181 382544.281 435040.592 0 443498.8291 439397.5406 378565.1856 418883.4609 407287.4791 409789.6197 461427.5786 631703.3311 1047445.792 1187776.774 441755.5769 210677.2865 73115.44952 54516.91563 226747.2988 1168422.756 91110.42523 103454.5598 0 1780924.124 99203.20548 0 207274.125 814209.0308 761217.755 721870.9244 594866.1609 580696.8688 2934502.66 452152.5124 211407.4124 0 0 59412.75802 4083770.021 1504013.074 0 0 76419.11989 0 42853.79114 1170239.413 849575.2739 0 376298.7546 204224.5347 0 0 181801.8914 0 191172.3133 155409.6801 0 0 607172.5141 1467997.306 16809300.49 756129.8571 600571.1554 484151.1864 65310.045 0 0 0 0 0 0 0 0 1826799.379 893914.4303 735030.0235 9317771.558 0 187662.0914 0 0 0 0 0 0 256668.1484 3854119.983 6833989.196 941473.1198 760057.4756 341199.2769 196994.3864 0 0 0 0 0 0 0 0 985906.9111 982148.4559 758625.6367 877675.8763 135986.2559 0 332427.4361 0 4156227.267 C15853;C17932 Dehydrospermidine;Immepip M+ACN+Na;M+ACN+H Multiple InChIKey=YAVLYBVKPXLZEQ-UXBLZVDNSA-N;NA 207.1592 13.2 4;4 207.1742_17.2 3561729.987 8991302.966 494038.7263 539750.3234 463220.6408 431293.4612 314916.6023 370330.9321 396376.7748 308849.1886 342869.596 446281.9212 350547.3108 361146.0496 276080.025 268090.727 268399.8546 326499.7475 302710.5637 265106.9499 327981.2682 0 324169.1491 315116.8668 511672.9148 423857.2097 374855.709 471081.4312 298046.6384 434602.7364 0 405751.5538 0 335349.0369 342154.7554 0 251292.7928 434871.2108 290505.0706 263884.0814 327215.1337 416330.1025 0 262317.4347 246733.3652 372904.9037 246113.4729 292728.7158 8845677.396 8350809.13 655054.6705 668460.9722 493408.522 554766.5889 410452.946 515553.4345 551528.1483 555498.8801 492778.3546 421591.7102 388550.0332 453735.084 580287.3978 2935439.547 603460.3252 420549.1753 482197.1579 365543.6016 266080.2551 434358.6486 474735.3378 422374.8213 762239.7447 332554.1966 457435.7441 503595.7431 371023.4438 440828.7537 325847.8997 365876.5933 475111.4054 209416.0153 356336.9634 462555.4907 324922.4927 0 241654.2531 1085345.702 533233.9357 218905.3092 467883.357 359363.8962 398707.2464 198547.8068 411915.5924 437352.1854 9227583.879 2879202.707 452492.8712 412196.5615 299273.32 668532.0022 342806.8928 963279.4378 226215.3944 332075.9829 338860.2858 0 292203.6119 364841.7675 325181.366 261267.3058 331541.4095 286389.5259 315368.2418 222697.2158 407522.0113 374014.8147 291944.3423 336892.5942 288743.797 292087.2051 258185.5724 316547.061 286588.187 0 240231.9902 285150.8999 317123.8037 0 432329.003 318573.437 0 348264.2225 349032.2508 290157.6745 333337.5374 367133.6665 328582.4965 402734.261 342169.3812 296537.9208 478603.5869 7716491.219 10857550.38 6543436.112 8352059.718 5923983.636 584896.3956 3133370.372 2652583.567 170655.4528 460907.3826 123172.7842 148341.7952 164512.4317 164799.8792 140984.7604 146783.8006 153214.1654 157419.5659 0 165196.2366 135285.0694 0 220072.7283 169359.5489 171088.8064 708751.5574 335325.873 233969.9731 180417.5481 173177.0096 252510.4406 170981.6631 221841.7879 179971.1004 167779.5229 248013.3318 177439.8789 165496.5704 160729.2651 157941.8765 170359.8994 114763.2302 158171.3357 129446.331 114589.8887 181329.6691 1460666.824 3103120.004 C09690;C11350;C14132;C14205 alpha-Irone;()-cis-alpha-Irone;()-trans-alpha-Irone;4-Octylphenol;4-n-Octylphenol;p-Octylphenol;4-tert-Octylphenol;4-t-Octylphenol;4-(1133-Tetramethylbutyl)phenol M+H;M+H;M+H;M+H Multiple InChIKey=JZQOJFLIJNRDHK-CMDGGOBGNA-N;NA;NA;InChIKey=ISAVYTVYFVQUDY-UHFFFAOYSA-N 207.1742 17.2 3;3;3;3 207.5272_279.8 0 146012.1333 0 0 421412.2024 433018.0481 95016.47062 88524.81771 401428.0025 263466.937 339973.872 1409223.963 742557.2635 392245.9461 150177.1855 316432.704 305435.0802 119012.5644 454959.5317 103427.0832 314310.2685 369518.4059 245001.9135 356696.6677 416023.1241 362801.2201 110360.1519 468585.7993 480342.1841 495168.9043 203535.5672 307360.657 992016.7758 472002.1539 249947.3702 972824.1467 825921.9978 404834.7072 135984.88 281724.0733 150226.2624 417484.6765 197527.5142 229584.8926 396427.6789 358846.9502 383832.3007 0 28528.37971 0 0 0 0 0 165070.5718 350924.8853 239895.5897 409151.0533 271098.3384 599515.6382 0 545774.0668 361489.352 514445.7745 192908.3063 0 128731.4509 323706.9846 224658.9186 225421.8842 241679.4819 251909.3676 276813.5052 0 700857.8575 254941.014 262431.1778 249111.8268 164379.3742 526740.7621 394391.0841 1011650.933 430690.7832 587875.863 729947.1873 535551.4589 296359.497 341327.974 204391.6068 302157.1466 144130.2572 416070.7113 229269.0588 422732.004 0 0 0 0 0 0 0 119705.6771 388344.9996 133218.2639 459213.4359 367638.7929 180202.3926 255894.1974 432816.1435 1245843.04 333573.3191 127737.9929 675822.5823 193698.9173 198107.9573 217322.9462 182610.974 247868.2699 268372.2405 327346.3442 771415.6648 0 169031.2185 390908.726 757323.7482 393142.4498 227588.0732 326292.0879 1153211.22 476397.6673 471904.3015 276927.1214 783460.3969 150138.9312 548545.594 224996.9683 302420.557 215242.9074 179979.7138 283393.5673 218778.7544 232134.736 0 0 0 0 0 0 0 556237.4986 182574.6317 0 30044.02771 208345.8492 328277.6232 380812.1457 359586.0169 403375.8547 95254.41995 492707.4265 512116.2768 662428.3627 462041.8422 116457.3208 0 410661.1419 90256.81821 0 0 293286.1523 448415.8671 196987.2568 127221.6244 581424.0624 479366.0356 1348745.365 369819.693 189906.3746 637752.8117 569615.7099 669576.3475 437945.4389 284341.8802 434205.2384 336689.2033 119294.044 145180.5404 0 0 524275.4559 0 - - - - - 207.5272 279.8 4 207.9221_55.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1157632.916 3672913.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1894906.723 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 709663.4854 0 0 0 0 0 1014835.293 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1377727.344 1282410.639 2253870.576 2397767.453 3808040.504 7363368.802 7060081.947 2754489.365 878888.703 3470344.114 0 5166467.657 0 0 0 0 0 0 1809307.856 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3815479.408 3050544.305 0 0 0 661230.8062 1071493.511 0 0 0 1077723.541 915509.6835 1748881.856 0 0 2929472.038 0 0 10985064.53 2848316.368 1888761.068 0 0 0 0 0 0 0 1534922.193 714683.1212 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 207.9221 55.8 4 207.9278_59 0 0 0 0 3471894.104 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2267608.845 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3090625.973 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2154073.011 0 0 2661442.112 7623604.393 7878662.423 7340527.546 0 6045094.769 3866931.856 1690010.38 3966854.995 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5866346.426 2018268.994 2109134.982 5364579.054 850258.058 4075847.156 5779933.467 4314143.379 4290629.264 515388.949 2217560.95 5332799.115 1950654.252 1887647.793 0 1006485.645 0 0 12424515.73 3076688.17 2981287.309 0 0 0 0 0 0 0 0 1363746.887 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 207.9278 59 4 207.9595_44.9 0 0 0 0 730286.6218 866472.5593 0 0 0 0 0 2852472.426 0 0 0 0 960998.2396 0 0 0 0 0 0 0 1040832.981 1269025.245 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 538047.0889 0 2030042.706 622463.5999 0 0 0 0 0 0 446004.3598 645650.9201 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 816952.4073 682609.8402 0 794795.5259 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2437767.166 2443206.795 0 0 0 0 0 0 770231.8103 911023.7509 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 905505.6098 829420.2437 0 0 0 0 0 0 0 3290633.838 0 0 0 0 0 0 0 0 0 0 2383803.945 2811050.046 0 2755000.348 0 0 0 0 868033.2321 488393.02 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 949303.9445 921155.1779 0 0 804037.4599 0 0 0 0 0 0 0 0 0 0 0 0 0 2848180.244 2949815.266 0 0 0 0 - - - - - 207.9595 44.9 4 207.9723_78.6 3088330.324 2953330.009 1533766.481 1704585.265 3111384.266 2441030.322 997881.6877 1406028.762 886254.5973 2096116.578 1927107.256 415645.0237 731632.3632 1298397.546 2162494.87 1899955.992 897768.2602 851579.5918 1312184.243 1299677.478 1014387.48 3002898.518 895447.0127 815902.0277 1657573.584 2044920.254 562872.1631 1057778.604 1903745.589 1002000.723 1096152.266 928157.1764 759115.6342 844667.6817 1138472.422 529098.9699 1873711.093 1986046.792 810472.2419 1651579.946 2179717.676 1517284.037 2560584.372 1554611.48 3149771.937 2675954.947 1897483.917 1904376.682 3355391.221 4330672.227 2056854.538 2415800.926 951725.5227 1086093.246 1102783.714 1698854.287 1299829.661 619462.7716 1393474.388 0 1339490.737 1274301.593 2179603.579 2299299.105 1324517.161 1476972.705 1061289.394 1488489.225 1872412.572 1312838.317 760417.6873 1745705.313 1177043.161 1127672.701 947307.0067 591359.648 814030.1493 1093940.439 1778100.952 884460.2153 1721342.461 1699697.125 2603751.597 2607848.302 1301644.175 750041.4113 2004528.185 1114518.18 1781299.765 2317203.034 1320800.159 860498.6345 2501318.081 1629778.438 2392941.562 2401555.54 4000315.369 3191707.226 2141823.429 2179379.9 1015871.786 1006767.346 753828.8106 0 960587.7165 2275946.944 1301669.059 2297621.937 3156959.439 695201.9719 1627783.117 532915.8397 2411904.891 2174722.273 1038435.376 1364105.034 1751651.793 1342529.2 1130493.733 1117196.22 880763.1356 891406.1443 1167973.215 1605684.081 0 1781170.381 1080306.651 437611.2517 405093.3209 1644987.917 1879838.699 1260550.139 2072405.65 1356730.627 906626.5658 1624752.334 1858168.14 1370154.305 2402514.665 1462002.656 3978236.616 1859058.551 1943344.859 2009655.673 3356934.253 2758132.087 2300061.684 2209943.702 994655.9635 940253.4383 1615986.737 1015421.276 538190.2216 815069.9749 1250763.236 779675.8347 1771424.322 0 303022.0313 1120050.083 2264030.155 2929894.24 1619823.658 0 0 0 1188882.318 998158.281 932303.7335 1647218.445 961814.1761 0 594062.0979 1424622.165 1017699.863 2555320.387 1500453.615 462695.2978 3739681.302 1693858.671 412664.9878 1730216.062 1079033.25 1522866.069 2379959.067 1903107.194 1855623.293 2246611.571 2070085.609 3164603.357 3588801.94 C10987 N-(35-Dichlorophenyl)succinimide;NDPS M+H-2H2O Unique NA 207.9723 78.6 4 207.9983_52 1276334.336 11429452.78 5151495.875 5166805.709 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1072696.724 0 1350389.165 0 4859364.59 4889641.498 11313883.89 13419955.89 5482091.487 5537409.384 0 0 0 0 0 0 0 4245675.913 0 0 0 1635665.006 2241842.986 1967594.532 0 0 0 2634484.705 0 1721034.841 0 3699643.304 2693576.465 1709311.372 1596896.135 0 3220309.46 9557960.417 2752009.694 0 1438513.008 0 0 0 0 1595582.214 1342564.154 1932452.196 2189070.114 2743541.04 0 0 4836214.464 4976136.266 11762623.48 15624422.87 7661778.783 7505005.214 1314599.831 1941303.113 1875942.202 0 0 0 1503689.988 1401993.262 0 0 2269104.131 1477245.462 2395280.727 0 1485607.157 1596870.149 1841756.224 2168085.215 1680912.738 2076667.207 0 2575390.219 5396941.555 5521487.434 3580602.149 2183553.854 1970816.761 0 2790874.213 4035999.318 2456836.375 2547917.134 2608982.7 6651465.32 3528595.447 1784609.781 1757970.648 1810997.759 0 2301254.386 1909760.11 1899927.152 6322440.882 6420270.194 14956057.32 15114065.44 7911388.997 7809889.109 1415544.118 1523642.535 1905167.316 0 0 0 2574800.866 2325523.401 0 0 0 2290053.047 2479379.489 3087281.274 0 0 0 3732261.634 0 1571506.82 1522461.927 2278839.233 2729989.931 1911416.382 1740132.311 2701840.136 2508994.969 4542636.786 3073807.985 2050215.535 3342927.241 2357435.218 2521712.806 2459015.222 2691056.393 0 3357125.016 1936811.752 2033993.719 7502001.954 7464962.207 16507501.92 2338410.809 C01005;C02532;C14842;C14844;C18397 O-Phospho-L-serine;L-O-Phosphoserine;3-Phosphoserine;Dexfosfoserine;O-Phospho-D-serine;D-O-Phosphoserine;Bromobenzene-23-dihydrodiol;3-Bromo-35-cyclohexadiene-12-diol;Bromobenzene-34-dihydrodiol;4-Bromo-35-cyclohexadiene-12-diol;Cyanophos M+Na;M+Na;M+NH4;M+NH4;M+H-2H2O Multiple InChIKey=BZQFBWGGLXLEPQ-REOHCLBHSA-N;NA;NA;NA;NA 207.9983 52 4;4;4;4;4 208.0145_65 25342198.31 42346175.4 31458218.4 31278070.26 5142298.126 4948422.21 6161672.631 7418226.654 6239426.557 5655066.059 6829010.135 5149668.98 9039192.406 5666939.627 7563510.128 8548102.492 6893004.476 7498403.432 5893476.56 9996465.893 8250933.196 8990811.001 7214331.38 6049628.271 6494209.042 6613041.001 9675912.223 5496046.64 9928218.988 7944047.99 6905391.67 7199370.039 7134639.429 11069993.32 11916306.44 4966672.904 8380486.395 14252105.26 12125861.05 13267174.2 15677889.75 13569107.97 8471468.658 10482450.5 8476518.524 7713080.98 49985184.21 47557240.49 70091899.34 49182506.12 34454280.01 34926012.58 4890679.343 5463763.338 4705941.148 4373048.362 5613546.27 8763989.331 9168722.824 4550242.828 7260849.447 7606921.207 8045934.724 7307172.26 9261106.957 11815833.69 7081916.258 10340055.86 11226102.8 8382784.933 6575006.134 5139026.335 7550394.434 6984223.082 7735332.079 8246283.365 7537682.495 8048128.682 8783424.739 11058283.66 15723649.8 13085159.46 12004714.68 9278423.391 8666458.304 13818432.47 13998266.23 9964062.306 8442939.502 11276615.6 8689713.726 7314932.949 9359286.199 9432757.911 50345232.33 48957358.22 69193366.04 53056843.47 42115830.68 41998934.89 5714187.095 5630409.241 2652495.612 3736979.254 8220148.491 9993862.098 12911309.31 6717905.577 6671908.388 209895.4252 7936623.249 5134279.998 14684616.07 8613789.234 20848966.58 9644812.808 8903928.442 7143738.001 8063719.188 10275353.1 7793205.878 6736141.461 5409379.004 10934008.09 15183633.81 7133361.783 10349243.96 6595773.885 9790725.036 13211927.55 9452693.365 12339151.2 13360702.81 14612827.05 5773904.586 9891753.408 6612035.263 11233642.53 16914736.76 9151630.547 8871622.001 8275582.435 47328257.02 46723571.76 62575106.07 50780341.85 42490215.45 40953678.85 6920021.822 7770873.344 5186660.488 5652617.034 6895324.607 10795894.22 7733391.498 9472134.198 9487286.65 4900997.369 6024753.927 4689040.288 13293994.51 7939089.002 7037617.842 3820289.586 2362054.696 5938937.941 5624960.979 7776010.687 7740964.775 9609555.297 9332864.159 9420958.671 6377028.466 6530981.415 6468167.091 10608778.09 9647159.69 10855812.99 12449160.42 8053592.64 10695186.17 12033466.33 10925779.05 6187658.477 12408469.28 9636230.435 9253395.706 46365152.79 43668382.04 59131307.34 33526545.56 C18346;C18584 4-Methoxy potassium salicylate;4MSK;Quinoclamin M+H;M+H Multiple NA;NA 208.0145 65 3;3 208.0209_246.3 1117852.874 1206618.236 836878.2464 863602.6519 780154.9128 667213.8084 491679.0427 1319600.438 1177369.644 1048684.179 987010.0799 1089299.014 958885.0273 952780.2008 1086418.849 796542.0297 892625.2065 473165.7225 1539638.61 1039450.183 1561668.506 1274637.554 1158587.376 1129845.555 1017316.334 1209853.474 1405473.85 438250.4782 954925.442 701492.34 560601.1505 1788362.395 922226.1512 1739683.339 1200981.501 1077628.165 961190.731 491380.782 1066013.824 813127.0805 723436.7166 1251060.902 381432.5595 746834.6232 1033882.045 835936.3226 896275.199 949254.5592 269521.467 565799.6329 656413.2881 1035606.135 1162387.667 875096.3169 758014.5676 858549.7541 297372.1468 1059119.29 1050465.248 1380554.816 783858.8274 1355800.717 1087882.209 766384.3885 885538.3295 1525316.225 2049884.228 1019057.979 1405289.093 1371373.391 1711511.203 1568316.724 676809.9261 1135747.731 1250339.275 733137.2952 1160393.521 610916.7441 600561.272 595755.7128 687850.6426 691374.5542 431389.8023 1216508.167 891358.3052 1761248.935 1538733.352 1573837.967 1334417.979 678078.4777 1406940.617 929688.0994 620508.7493 861556.9008 677589.3208 295127.4052 756068.9125 681748.383 432391.7476 468144.1354 813822.8613 1284412.238 2189391.266 1225324.463 1271909.557 888595.2266 1750546.526 1619728.702 1067133.978 392993.5866 462648.0385 765883.5597 1247125.295 330445.1993 530672.6267 391050.522 708149.0306 1723849.365 1442361.084 1183178.094 1645046.304 1529666.135 968260.0711 1780129.243 1072791.81 1418860.432 968002.3864 887178.6025 229820.7692 368099.2553 399654.2386 1032896.25 1013146.627 1181426.608 1063259.081 1701036.407 1096493.347 1110611.452 762772.731 974106.2726 1443681.919 702057.3387 473598.1941 302237.5498 232180.3652 433771.7879 369415.1266 386682.5605 1272296.755 1781940.474 342900.1336 1446060.956 1662386.258 0 441601.105 1075089.671 503889.3095 0 392932.0636 778457.5343 1324305.697 1237684.094 901751.8406 1052097.095 1024858.394 1210798.084 1474552.587 1057021.671 1059858.903 1025963.217 0 631368.4023 398161.4573 962461.7272 1232594.579 1236294.276 1668521.127 1789135.472 1669951.337 1060872.468 868110.8543 1074854.794 1182408.184 298519.1053 511997.8243 317161.2092 1038217.247 547362.431 406163.7535 1289814.214 1336851.454 C00715;C03066;C03079;C04409;C05947 Pterin;2-Amino-4-oxopteridine;2-Amino-4-hydroxypteridine;3-Hydroxy-L-glutamate;3-Hydroxy-L-glutamic acid;4-Hydroxy-L-glutamate;4-Hydroxy-L-glutamic acid;2-Amino-3-carboxymuconate semialdehyde;2-Amino-3-(3-oxoprop-1-enyl)-but-2-enedioate;2-Amino-3-(3-oxoprop-1-en-1-yl)but-2-enedioate;L-erythro-4-Hydroxyglutamate M+2Na-H;M+2Na-H;M+2Na-H;M+Na;M+2Na-H Multiple InChIKey=HNXQXTQTPAJEJL-UHFFFAOYSA-N;NA;InChIKey=HBDWQSHEVMSFGY-SCQFTWEKSA-L;InChIKey=KACPVQQHDVBVFC-OIFXTYEKSA-N;NA 208.0209 246.3 4;4;4;4;4 208.0303_86.3 0 0 0 0 581446.1075 640334.2824 255852.0938 499888.2847 1188167.848 525564.333 593935.6131 4706030.227 2478933.784 1040692.665 203381.809 427078.2651 1084722.92 284839.4814 158956.149 264987.5072 472537.0799 185758.1802 755630.6118 570687.5024 427010.947 0 0 2516907.776 827377.8329 1301948.34 0 82777.15629 1358192.687 3472665.801 0 2287382.995 5879901.798 605641.395 554944.5274 440245.2028 160665.9093 3363925.186 610466.7999 319520.5587 231181.9188 544368.5077 0 0 0 0 0 0 0 0 1197371.154 108471.7009 267981.9726 0 103298.0633 1671453.657 0 1137165.64 1136233.579 0 1388410.013 0 0 0 1536250.546 1265753.222 0 959462.3732 0 0 2506064.355 491473.0124 0 0 351784.2141 377521.8784 2605343.126 0 1348499.303 2123268.027 0 2881941.768 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2410575.028 621274.8336 1724704.311 0 0 0 0 3003677.532 2378919.209 0 820848.4706 1111207.016 0 0 0 0 0 199943.3924 0 0 1154420.808 302758.8766 0 0 0 862002.1356 4108446.015 2391109.594 161526.9509 297298.9577 0 0 2123577.533 0 0 0 177220.8056 0 0 0 0 0 0 0 0 0 0 0 1014871.923 0 0 364963.0892 0 0 0 795360.7109 0 1032936.939 185456.0266 0 0 0 0 390444.0903 3059060.5 0 0 0 0 400403.3682 0 0 587140.5142 1481988.924 0 0 0 0 3192590.22 0 0 2119319.427 0 0 0 0 0 0 0 C18782 Dichlormid M+H Unique NA 208.0303 86.3 3 208.0394_285.1 4867704.048 0 0 0 4978564.164 1506004.389 2269595.248 2561830.517 1903359.581 1997453.222 2392177.064 2291648.668 2521527.653 1570173.951 1225503.37 2247321.622 2464244.669 2839410.666 2251575.423 2625674.334 1888753.522 2278132.231 2486060.198 2629120.903 1810659.628 2729998.434 1855789.058 2612932.897 1905281.536 1939268.875 2421912.599 1787928.19 1693410.68 1755831.429 1142320.489 2801603.377 1766644.351 1017682.939 2321881.093 1876002.672 2514997.342 1817255.545 164692.3673 495041.8448 1747148.403 230831.8046 1566088.727 550634.633 1577400.82 3517107.131 3005279.719 3153150.079 2596555.005 1357608.031 1270564.048 2064663.175 3193262.275 2270879.662 3117132.03 1406667.747 3456397.513 1976344.186 1852824.168 2987658.188 2092177.972 2893645.747 1650402.05 579348.6962 667033.1013 2109706.972 3476251.473 1572177.444 2364965.077 1643693.381 1645090.4 1531222.249 723250.132 2365441.161 2361608.845 734955.4944 1803140.96 2456134.441 1677804.467 2524292.103 2982103.388 2294729.4 1278121.846 2275920.432 2377940.775 1355524.179 2311566.312 692486.5214 2810356.436 1403150.972 3176538.035 1256360.339 328131.0295 2210550.673 2046272.916 1794407.631 3673607.034 3251391.323 2176058.472 3102550.819 2193838.229 1192264.765 2116975.413 1271137.325 1175197.843 1078907.372 2120371.655 956376.2082 1192607.221 1211292.565 1272155.771 1154208.39 1240606.049 3035621.149 2209557.824 2875602.171 1996587.019 2991950.522 2025148.11 2860532.582 1025158.163 1120092.386 1885368.906 1299025.528 1858750.464 1009900.088 3015604.766 1045620.94 1277567.963 2067208.072 2193636.169 3094442.421 3122704.494 3006323.565 2232783.902 1168373.168 2077676.425 1350669.199 1772395.855 675480.1687 1961623.99 661308.3332 1764372.567 1618182.205 3898417.207 2144377.705 1300743.874 2377054.384 3116658.933 1175717.539 2056975.632 2118937.703 1958230.652 2647252.373 1213718.139 1240541.507 1302140.65 1296005.046 1575454.889 2011002.727 2755821.5 1027664.521 2225173.536 3220467.603 2077341.13 1262327.572 1447140.573 1755529.927 1311540.443 2326037.254 2145633.895 1063418.342 2351030.842 1390306.645 3226034.374 2158386.555 2026070.513 3051842.318 1359152.364 2065890.079 2946543.437 4236222.334 3090544.551 612679.4346 551354.1101 685002.9066 2025827.408 C10714 Maculine;13-Dioxolo(45-g)furo(23-b)quinoline 9-methoxy- M+H-2H2O Unique NA 208.0394 285.1 4 208.0395_155.7 6277438.847 20121289.39 0 0 7674857.674 4454470.404 4533513.317 0 0 14586495.34 0 0 0 11562728.45 0 13581183.34 21429417.73 9157688.383 18534708.6 18423826.39 19417312.52 18542632.22 14579765.95 17885603.09 20531163.12 20320004.76 18115864.86 19318977.73 19057316.9 19545839.35 19653422.95 18714466.94 18675854.72 18592266.51 18323725.08 18252104.53 19320814.66 18129202.32 14495422.66 16380407.73 16026686.18 17268463.36 17644282.35 18403994.18 20105893.85 19599548.55 39652623.1 36205558.82 43252351.41 32062270.84 19651030.42 27647894.86 15198128.19 15626734.94 15247087.47 15590635.23 16530991.66 15778809.81 16032196.72 16265321.12 15084954.35 15419336.71 15079754.6 30001046.47 34420486.45 27231433.84 23317002.54 21109536.85 17493002.07 19789014.33 19319746.82 19392597.89 16643437.6 15977344.94 16325628.45 17809267.8 15868997.69 15470062.76 18192851.17 17375619.22 18522185.21 19835382.12 19753969.18 19754289.33 16613809.59 21639999.14 16385863.3 16279020.01 16782321.39 0 15618517.01 15626536.46 16131526.21 15619655.93 22987651.19 30942355.24 31139930.46 26962665.82 26253900.01 29438775.35 16819717.52 17522766.83 19323376.45 12962702.16 14354055.97 19447996.57 12981172.07 20958129.28 18855539.99 11728820.36 13030040.36 13020293.64 19560338.47 13436119.41 6515344.984 14899984.74 13391573.03 18299564.55 12221796 17827425.41 16111145.83 16248553.37 20488898.22 13645107.37 21881072.51 19245028.86 11973871.32 13397197.46 21000398.4 30939636.85 21102461.71 21543971.58 26583479.25 21893094.77 24732915.96 12540864.05 10578434.73 19770280.2 19026497.93 19763545.32 11442033.52 15698026.45 27347608.77 26681627.44 24769669.91 26767574.23 31708099.78 31501847.01 15243556.26 13375769.3 20104422.24 18187660.25 12504336.11 6653173.37 18668284.78 19835424.27 19266956.61 20301595.42 20503760.35 19333373.99 13520024.84 19713425.78 6068775.008 17584564.35 15764087.31 19315098.9 12915676.98 6634307.709 6738291.155 12673273.57 20699402.2 18824651.46 17802002.88 17987801.44 12858920.1 29193828.87 13012254.88 18690944.25 22781431.6 21134223.82 19350895.04 20903337.77 18848375.46 9783026.551 13248609.87 19501195.42 14775003.52 32332944.8 28672520.89 21782880.46 17259832.54 C10714 Maculine;13-Dioxolo(45-g)furo(23-b)quinoline 9-methoxy- M+H-2H2O Unique NA 208.0395 155.7 4 208.0478_96.8 0 1246841.332 0 550981.2942 1154418.42 1557930.294 1760317.732 2287273.403 1454746.619 1955855.718 2505320.45 969989.5186 180339.8693 1961881.427 2201439.896 1889028.905 1817056.495 1817274.529 2059915.251 1977614.955 2779313.894 2511550.366 3152935.468 2644841.577 2042554.447 1521585.663 1385824.554 1936698.528 2051797.483 1608531.674 1660082.83 2704151.278 1040320.294 1664370.118 3525229.695 308438.1553 947990.4448 1978893.377 2186163.175 2182674.104 1973068.685 1952561.813 2451167.247 2139319.953 1160877.537 1377981.721 2432688.621 3058359.872 4503032.901 3909018.008 4733012.231 4529431.692 2166561.108 2155552.084 1443954.03 1480496.182 1565195.873 1462261.815 1501059.536 1234277.388 1317031.966 1417839.383 2117613.66 1354036.11 1366938.988 1205910.752 1201798.708 1623896.192 1279083.022 1266340.408 1389511.248 1559533.111 1917148.882 1852615.24 1413171.561 1794326.999 1580277.322 1205949.252 1271489.249 1340258.491 1159252.896 1354145.117 1243825.898 1463418.138 1546995.976 953208.287 1464398.753 1521625.576 1702963.339 1854886.926 1590344.679 1745451.178 2207012.063 2083983.357 4878225.739 5231512.572 3567596.362 4621293.798 4463776.27 4285457.521 1543021.175 1555734.347 1329239.971 703715.9732 486102.9553 1354727.382 870112.7603 1698829.187 1349441.964 611711.2208 1444306.216 1178033.037 1979053.306 1550528.698 1143041.567 1581564.501 1214202.351 2027346.106 1950212.509 1511635.377 1363708.166 1428461.029 1132114.247 1018122.414 2144581.022 1999864.45 1462565.107 2391806.008 1850674.089 1188594.713 2418985.379 1320228.272 1989432.542 1024982.236 1609621.721 1811496.612 1803738.329 1850769.698 2621754.15 2394766.652 1998549.965 1968778.648 3807623.334 4084856.657 4587953.831 4518839.915 2614021.177 2594006.283 968076.1062 895817.487 2297284.883 129850.4025 1418433.078 723709.0353 2002829.135 2141195.034 1453216.501 761370.7137 975884.3497 1135480.063 2420745.5 3599056.777 1310618.529 1231749.01 891644.7881 1571846.587 1957446.667 770451.3228 797314.6129 2552407.045 2630420.889 1238236.874 751252.2349 1825995.611 2325867.239 2701428.148 2486277.901 1535385.253 4218410.521 2065249.213 1431632.156 1818914.005 1872699.316 2191366.45 2731498.074 1693799.056 1939660.556 2797226.817 2900108.378 4800023.278 430014.6484 - - - - - 208.0478 96.8 4 208.0534_111.1 4759695.535 0 2399513.971 2006656.819 2548932.748 3038230.172 842851.9361 1282603.299 1283064.781 2306363.473 2320463.007 1223772.263 1179079.485 1503525.687 1621430.582 2091903.59 1310050.6 1096388.485 1817780.546 1291448.044 2488155.915 3513095.854 2213155.035 1810804.587 4078820.344 3802800.999 1483210.549 1784371.238 2868827.886 1882337.169 2351473.478 1964598.714 1832977.447 2257628.864 3083769.633 1667866.513 2552835.406 2348161.867 1850403.441 1886458.777 2287308.169 2716077.117 4228329.961 2228625.914 5261530.586 6253874.999 0 0 0 939978.5731 2786982.827 1249380.026 2839421.256 2857632.44 1561488.896 1260599.307 1627720.767 772186.0067 1157747.089 1087475.668 1162113.221 2057714.785 2742012.637 2092170.046 2374235.052 1415702.55 1229697.954 2212074.335 887224.9838 1717427.631 1962577.435 2399396.259 3060037.635 3523381.95 2282892.738 3106849.291 2347854.661 1778296.279 2045887.605 2089254.073 1385609.615 2185408.82 3093045.697 2918550.582 2887332.377 2195040.243 2931697.628 2437649.094 2565106.653 4377317.219 2401015.209 3087644.401 6587221.054 6144534.328 1517482.8 1709116.708 0 1258162.113 153941.3051 181214.4357 1931944.525 2021918.852 3007800.606 1358274.709 2497871.329 2197136.111 1427352.706 2640418.119 3680352.589 2216676.909 2595259.893 1707891.863 4657316.967 3295796.337 1763747.125 2171019.035 2190448.461 2790236.116 3500292.563 2686517.284 2138697.175 2146363.142 2476139.71 2067122.085 2964317.725 3277966.164 2560802.516 3242083.457 3226665.896 2387664.707 3682716.189 2145764.71 3460678.518 2111678.064 3401004.576 2358868.987 2775871.057 2749050.66 4325446.457 4032787.221 4455164.508 4723561.848 215230.1389 142887.6509 0 168499.7455 908404.951 332100.354 1365555.781 1391985.558 3372400.944 861685.8668 1358573.149 1209668.358 3442729.719 3027130.09 2642810.39 2790942.397 1517930.054 2123132.309 4081132.658 4285350.95 2950666.446 3006633.223 1437699.593 2965851.79 2795562.437 1236662.066 1342926.72 3563798.496 3568868.991 2472285.754 0 2894945.007 3268787.024 2569909.882 3185837.743 2143709.614 3451528.393 3644754.627 2700739.865 3193915.487 2538659.256 3012854.85 5133337.426 3473348.329 3736334.667 718263.5314 596769.8672 1957297.666 3086025.689 C19058 Benzthiazuron M+H Unique NA 208.0534 111.1 3 208.0629_17.9 0 0 0 41235.44083 30224.24758 28663.86041 39319.37503 60027.80745 0 581780.4117 0 0 192371.8856 57491.87511 23198.57597 0 33299.32507 0 0 0 0 0 0 0 0 0 34900.16996 74476.74232 0 0 0 0 1203873.779 0 0 40562.50385 1679473.735 0 28016.53695 0 0 35674.97888 80653.18998 62576.15846 72599.48489 0 30585.4564 349313.285 27191.9563 0 110862.461 48409.87714 0 65083.89399 0 22223.60053 108705.5727 1099455.755 0 195747.1766 115825.6472 0 108020.4 0 0 0 0 0 0 74246.16809 47937.55683 646765.9645 103525.3411 75056.63521 0 116309.0665 0 130733.9507 557173.5843 108943.8293 617204.8791 0 1585781.164 0 0 0 0 111871.722 0 0 108863.9172 121853.3423 0 0 113328.639 0 0 241151.4769 0 194508.0453 139274.2538 105016.1552 0 0 0 0 0 0 258421.2191 241192.5642 0 380271.2312 209467.5603 0 360744.7997 0 0 305180.4422 0 0 0 118371.3976 212276.438 303497.7302 0 0 0 0 0 0 167005.696 0 0 262483.8822 0 220163.3334 0 0 0 0 0 0 605928.3246 288045.1675 280890.9958 161817.2749 873914.6348 149757.2364 109644.0118 78959.11291 0 0 0 76969.24973 0 0 0 0 0 0 533752.0557 0 0 0 0 0 0 140165.3189 139217.8678 0 0 107222.508 54905.07697 0 0 0 0 0 194976.1219 166924.2307 1325782.781 0 0 59952.03474 0 0 80390.8648 0 131628.5469 0 103600.6117 C14876 S-(2-Hydroxyethyl)-N-acetyl-L-cysteine M+H Unique NA 208.0629 17.9 3 208.0695_61 64511730.51 29851179.04 41896541.03 42417495.22 166851349.5 169679068.9 68975387.71 72339376.16 85146062.28 90070682.58 89352401.36 74296094.67 79450859.51 98837057.3 75973325.13 90555156.4 83006803.12 81529781.78 78750529.42 81713369.96 96794916.38 115463065 108505116.8 91785722.89 158725408 160766649.1 76741093.48 84590016.48 93849812.03 85667993.88 86361434.18 88927822.48 92665399.71 95316855.94 95520627.91 91587136.51 103343837.2 104221865.2 81857841.48 94256510.62 95398381.98 121449981.8 105282700.2 99053581.8 152226587.3 157896780.3 40503756.97 41159735.64 29329240.45 7161396.556 100555099.5 101944673.1 131382953.5 131498125.9 83425911.84 66612087.63 68538753.9 66225710.32 79008175.82 69350950.53 73995997.09 82507805.7 109435959.2 76897455.89 72198761.47 72810080.98 62164951.68 88044181.23 71841444.55 72709709.76 84880410.06 99453136.16 122056930.7 124216863.4 81868554.33 98898724.73 93456662.52 81636781.63 86220644.09 76178651.72 71283684.05 88406758.18 97183442.53 90661780.61 96706490.08 80551900.85 79378482.62 88088317.37 103111151.9 130688717.1 109609810.8 109011036 188804226.6 196716620.1 94171872.08 104864036.2 9712018.651 3334013.128 46790896.18 47224215.4 115471068.7 107816312.9 73384010.54 72060832.4 87875431.56 93528048.35 78028730.62 100593252.2 95196122.62 49060763.3 91782744.79 64478191.4 113798121.8 85891143.62 73115185.55 90367091.1 79178863.25 85776921.02 94574540.67 78755316.1 106311127.4 108632055.9 99873939.6 98598886.86 86457057.78 106371647.4 88628112.32 111271248.2 109829198.4 88225257.49 114631040.5 92436403.85 111967527.6 104195800.9 123249980.7 95129512.81 98385437.96 118874530.2 124792803.3 162706901.5 163032065.6 154996843.5 44986107.37 43210654.72 3125838.127 16580002.01 24762348.33 25780779.18 92601173.85 94567588.08 103074617.2 78541295.25 74198954.27 80576766.02 103246543.2 107276115.5 96586294.8 103955831.8 74297608.94 77363649.99 124071829.2 133891849.8 102686359 96213023.51 83115956.74 112526495.5 95520247.27 88654362.53 94567377.67 126148378.9 128183909.5 101629026.6 80779885.78 95059567.6 126773237.8 140639804.5 124565085.4 93390141.66 91439436.82 114823077.7 110882149.1 110375082.5 107651215.3 102494179.6 114492452.3 118954936 115329475.4 26319437.65 28267625.88 19082971.97 71037470.45 C07250;C19485 Nafcillin;N-Nitrosoproline;1-Nitroso-L-proline M+2H;M+ACN+Na Multiple InChIKey=GPXLMGHLHQJAGZ-JTDSTZFVSA-N;InChIKey=WLKPHJWEIIAIFW-UHFFFAOYSA-N 208.0695 61 4;4 208.114_40.8 0 0 0 0 3739481.538 798922.7492 2351419.886 4110686.699 16873999.07 7059842.899 6886597.831 5019593.099 13868480.09 2069010.69 6418273.305 6781453.244 4325617.359 13223861.19 5399020.372 1421363.805 6086014.69 10598601.46 1698439.557 3858234.635 899563.2109 2494238.875 17585082.2 8425375.219 3707274.031 0 10460447.24 2785782.665 23141612.77 11488546.01 12854997.38 5203750.99 4866523.924 1534719.487 778133.0851 1849648.584 7395344.157 6138748.867 5281219.383 4101195.464 2341066.102 838535.4874 0 0 0 0 0 0 0 1867729.881 3509493.766 2934885.034 6264014.639 4783398.819 3971318.479 7210665.099 3242636.642 1695808.391 1727398.607 4404151.091 1934249.752 3785918.572 11061232.43 5013918.798 19424434.77 4765838.899 3159893.041 1956886.425 2403525.053 3507751.115 7389134.427 13786082.87 8886814.468 5920893.563 5394076.096 10318113.39 6735399.324 0 3979777.659 10585826.42 7271544.035 27823717.81 9821176.246 17391110.16 5132625.992 4552992.389 5995086.375 6380260.243 3370147.959 0 0 4929269.636 0 0 0 0 0 0 2991003.687 11298120.22 10274173.42 3291212.955 9372636.835 4653377.417 0 10388121.08 7589715.388 3354947.588 4531171.3 3243198.154 8727793.692 6154403.506 4047285.958 6557707.583 10062899.12 5081212.583 0 0 4014465.718 3793082.33 8904895.022 12733223.89 2445818.943 9832514.461 7515548.12 14037907.29 15389382.81 16707415.68 23655685.81 9313634.068 9141962.327 5424423.165 9885407.95 9488086.896 1165301.476 3012362.901 0 0 0 0 0 0 0 0 929576.1002 461802.5978 2434140.852 2220414.667 10150807.37 5461390.284 7361914.402 6601486.509 2606051.67 0 3884558.751 17581129.73 3900051.454 10054634.98 0 0 0 7126359.291 4746601.395 0 1788464.421 9136164.737 5593624.071 589816.6358 6006877.457 12855727.67 8473613.444 10086911.74 10280045.99 6782061.769 30779325.89 2181625.196 11417741.12 5942157.298 6962522.39 5663196.46 11153686.4 0 1799466.734 0 0 0 0 C01091;C10705;C15043;C17019 Deacetylvindoline;17-O-Deacetylvindoline;Desacetylvindoline;Lemobiline;2-2-(4-Pyridinyl)-1-butenylphenol;Navenone A M+2H;M+H-2H2O;M+H-H2O;M+H-H2O Multiple NA;NA;NA;NA 208.114 40.8 4;4;4;4 208.1332_12.5 3248407.648 1813531.846 1167999.254 2198304.736 93355.63276 79291.75447 83955.91389 56830.33085 53630.51552 1629150.889 61813.5391 706312.439 2292446.011 997410.4049 56663.40914 1967353.263 557744.7137 85821.32036 75428.75497 24251.00688 3769344.596 75544.53882 46254.11942 1322207.904 90603.19335 72973.17249 38330.00139 2203621.144 407318.9793 47139.86587 30841.35928 61096.6441 2901952.137 45525.32441 63950.87681 81218.5907 25755.55368 896516.3582 87539.74566 549521.809 58051.85047 91801.87782 67202.95569 1711458.412 98041.01921 85481.84854 1144082.974 517320.7123 1221444.435 1328079.187 1296267.611 1561407.013 487232.1958 413514.0351 1066548.41 399684.9203 399194.6293 1109084.894 489681.9888 342119.5629 325724.1071 376001.3719 380039.4169 411058.8405 465843.874 294206.7056 378106.7147 404877.8499 391743.8681 382212.2786 391056.6297 398761.2619 519385.3135 461861.2984 389309.4486 1872833.21 407609.768 2434700.051 353494.9374 399329.2516 327672.3906 404032.7212 243122.3305 226425.4288 3489725.681 426202.3923 364007.5243 365708.1693 315631.5914 3994522.649 418668.7386 331173.8162 408191.6769 442109.6345 1000143.895 304105.1824 876539.4562 831479.9023 993424.6528 879931.5426 517805.8955 483711.0099 740472.5272 452045.5771 4639920.96 363406.768 467005.4232 1930371.353 467577.4697 459464.1321 469356.4212 453277.9919 379294.3547 445448.632 466078.886 437241.1967 393237.6571 420411.1893 463371.7126 470151.7993 518204.4269 473206.0029 438536.6642 453949.19 405922.7942 1719864.5 1297157.998 426570.3756 2527083.955 473812.4637 426566.0438 406679.4261 458714.8402 466583.3073 464320.1499 471476.8679 458593.4278 453203.147 454436.5245 449009.4229 495022.2246 500758.0917 1142526.875 919597.6846 826582.9726 1800507.29 2393877.968 2559525.093 368720.9816 288101.3424 298892.1072 293586.7407 295872.6165 358026.9765 278223.6377 213945.841 362403.4494 355218.598 2141315.076 293253.0662 254632.4373 239393.6559 305064.793 281415.2435 275263.9621 232309.6692 246504.0316 375884.7218 285690.5585 2041206.263 4225441.267 311389.3623 264178.2266 235641.1368 296568.1139 299699.0249 311818.0373 287261.585 477494.7766 315420.4322 333423.0239 268604.5455 309077.6838 0 276545.589 345188.4234 376869.3256 2264022.862 56861.95418 1666360.742 4436590.691 C14168;C14425;C18956 3-(Dimethylamino)propyl benzoate;Fenobucarb;2-sec-Butylphenyl N-methylcarbamate;BPMC;Promecarb M+H;M+H;M+H Multiple NA;NA;NA 208.1332 12.5 3;3;3 208.1333_251.8 814478.4597 584608.104 946551.3913 1054006.727 530340.6406 665313.3263 873098.2526 712663.9157 488223.8933 949785.7203 780252.7895 780881.3077 1223355.864 564144.6005 746845.1452 889604.155 378024.0283 1000446.188 506193.7986 584828.4028 837045.4357 662192.0036 898197.7123 374563.0518 846452.2573 201418.3637 601411.4415 789186.9528 741114.5199 666208.4885 278349.6203 762067.0295 386840.1063 508818.6554 613732.778 909390.7317 711274.8271 0 751291.7524 655421.149 875260.609 665195.0824 807602.5347 1126006.497 662037.4135 381296.7667 842432.9155 984912.9014 797641.1568 915516.1958 677570.4016 592227.7962 383498.7459 558983.7576 481536.2327 886563.7547 684103.1634 702052.2611 649995.4264 1321846.993 588860.4857 864571.2877 756210.8441 860628.6935 831176.0864 897265.7002 613734.317 763804.8358 200321.4405 907810.6096 506573.2826 644679.0758 905364.8039 877414.5497 764585.3792 657065.7585 849629.0596 983531.3561 533032.0035 715295.8413 557144.1482 308910.9466 0 562664.2129 1107644.557 555368.0642 355009.6849 840489.4374 922920.075 618975.2409 934248.619 612380.0356 656329.111 879307.0196 711693.2858 774338.9258 707745.1273 912122.4954 625792.6022 458592.6567 1027348.57 689638.6478 317365.1321 935066.5745 408356.7674 513362.6366 598808.4643 625898.3254 271947.89 811242.8762 812154.9626 569750.002 1058514.328 496316.8355 211473.1593 959898.6186 970285.6516 914711.1004 738642.5934 598377.3288 773882.4568 945850.6966 559146.5052 705698.1772 465353.7433 594167.3962 1092123.905 617372.0202 522727.5596 546203.1216 950732.5986 689014.3435 565146.0265 584311.8461 1246834.538 588523.929 456000.1095 817747.8977 808882.9199 1146083.579 591553.3459 644254.3771 654618.1152 708464.1821 827423.5392 536275.7233 746139.5921 957662.7213 879525.0146 444335.3038 1061995.697 1042250.284 645500.9403 837081.449 540734.1803 795398.0794 759606.5875 702465.5396 225319.0177 539887.7284 693535.383 500541.4966 495817.472 519206.3863 459246.9938 352739.5494 1207747.549 712668.7741 896481.9686 318980.6156 774018.6383 832183.1234 595740.3084 733334.3682 728758.5175 579469.4636 998753.0377 745911.9628 682264.1518 739272.058 482889.8437 964654.4495 781500.1632 474331.5533 0 678904.4717 851311.5037 988877.6468 695439.4523 756458.4308 473096.4136 C14168;C14425;C18956 3-(Dimethylamino)propyl benzoate;Fenobucarb;2-sec-Butylphenyl N-methylcarbamate;BPMC;Promecarb M+H;M+H;M+H Multiple NA;NA;NA 208.1333 251.8 3;3;3 208.1403_160.8 0 1477237.103 1203557.827 1872859.321 857258.3339 1692990.266 0 1804634.945 2364559.788 1224471.175 1215824.334 1601196.732 763948.6028 878906.5937 1564348.646 1937144.287 1367403.414 1248545.326 2296105.859 2154549.237 801453.2169 1235916.474 508948.9698 1957516.979 1745769.196 1477933.31 1702801.549 1306686.022 2415110.248 2375557.666 1368397.578 1672481.984 2099276.012 1616554.179 1593443.398 2295498.747 2676993.565 1692567.308 990723.3773 1559999.057 1621334.88 1763537.807 2021858.176 0 2101148.224 1460262.314 1916489.339 2660295.555 2394762.994 0 2335893.552 1871802.429 1754629.331 1675975.964 1984101.502 1772581.765 1856010.914 2392601.415 2069196.261 1994217.965 2078222.785 1859566.197 2176140.434 1558228.918 1378954.922 0 2087991.518 1893357.545 1949989.571 1846221.497 2579271.227 1500156.853 1201317.882 1271582.013 1990415.781 0 1717625.905 0 1832433.411 1796413.925 1713731.941 1482858.727 0 0 2041164.851 0 1648766.91 1251421.907 1986823.011 0 1410470.303 789362.2214 1369355.529 1412112.86 2373093.679 2505777.136 2427722.062 225191.698 2259429.267 2445689.303 992464.7781 1182329.285 2165709.616 1918967.583 0 1230998.164 2434536.468 1595316.787 2250269.404 1579985.19 0 2133403.86 1609520.826 1488022.505 1970176.071 2033046.528 1840566.27 1937226.321 1941327.045 2007518.616 1550431.559 1422904.51 1726905.542 2135576.392 3267776.1 1589975.048 1500093.221 1698040.606 2414996.183 2327992.25 1903295.806 2033861.748 2524894.661 435594.3014 2392715.515 808996.6446 1052584.245 1400966.863 1330526.26 1420785.392 1367938.887 1160232.723 2251809.306 1689430.41 1198128.724 1768482.725 2890493.125 1670420.721 894712.0533 1525595.327 2504927.774 1514549.163 1013635.245 925089.1025 2168000.754 694693.0876 0 2416869.188 1898946.89 1418692.235 1807776.926 1626137.651 1876106.075 1912501.407 1748149.283 2086799.117 2120272.057 1803209.939 1537775.788 1535625.603 0 1512721.271 1577985.504 1500630.596 1701448.236 2044191.42 1724649.376 1803910.592 2014545.607 2274806.61 2033451.866 1231031.736 1534408.969 0 0 1306719.897 1332391.554 2232807.818 301248.4296 2109215.699 1423081.608 C05933;C08284;C18473;C20330 N(omega)-Hydroxyarginine;N(omega)-Hydroxy-L-arginine;gamma-Hydroxy-L-arginine;beta-Hydroxyarginine;(3S)-Hydroxy-(2S)-arginine;(2S3S)-3-Hydroxyarginine;(3S)-3-Hydroxy-L-arginine;L-Hydroxyarginine;delta-Hydroxyarginine M+NH4;M+NH4;M+NH4;M+NH4 Multiple InChIKey=FQWRAVYMZULPNK-UHFFFAOYSA-N;InChIKey=OPCBKDJCJYBGTQ-UHFFFAOYNA-N;NA;NA 208.1403 160.8 4;4;4;4 208.1543_33.2 0 0 0 0 3372137.721 2892722.298 0 0 0 0 0 20810573.08 0 0 0 0 0 0 761123.906 0 0 3607184.833 0 0 3416770.669 3089631.926 0 0 15437817.64 0 14834503.37 9427859.614 23403064.98 4609707.751 0 16241993.23 0 48122270.22 19312039.91 21419952.43 26191217.59 13731006.08 0 0 2446392.193 2506141.892 0 0 0 0 0 0 1759928.263 882228.8914 613022.7036 0 0 0 0 442351.6505 0 0 3025512.996 1727329.809 82547.63182 26120698.98 4831963.501 1951312.039 9619864.665 1716060.782 1867967.852 13983559.41 284344.6548 1148094.923 2216067.381 45502334.85 0 19313970.43 2364014.32 2622268.354 2414687.073 13255088.58 60092196.86 34320338.22 138552.4839 7251505.369 4784856.381 11118424.54 0 10667306.85 4141204.461 2664330.987 531642.92 2183672.028 0 0 0 0 0 0 0 0 0 0 44206409.86 34619334.22 38419311.03 15703451.57 13530607.26 0 28469850.72 0 21131147.28 10226272.91 0 0 7685573.206 7009786.01 0 6815264.482 0 0 0 0 0 0 17391962.39 0 2678301.03 0 1561969.221 17684623.96 0 3347056.566 0 12736755.27 1398270.097 0 0 0 535607.755 0 0 0 0 3250314.25 0 0 3997500.984 4369837.226 0 0 0 0 0 3855410.807 0 0 0 3981576.346 0 3782459.452 0 3116840.073 0 0 0 3888445.651 3842860.282 6922585.296 0 0 3620698.824 0 3864320.14 5072068.487 4004944.444 4147559.304 0 4073823.689 3656199.556 4442811.874 5876495.325 66549999.3 42706139.89 4115220.088 4148937.335 0 0 3695322.925 3672244.804 C14186;C18768;C19106 Prometon;24-Bis(isopropylamino)-6-methoxy-135-triazine;Terbumeton;Secbumeton M+H-H2O;M+H-H2O;M+H-H2O Multiple NA;NA;NA 208.1543 33.2 4;4;4 208.1696_24.6 0 0 0 0 2047762.967 1845603.573 0 0 0 0 885723.8429 0 1363050.692 0 0 0 0 0 0 0 0 0 0 0 1846722.858 1733767.514 0 0 0 0 0 0 0 0 2715001.865 0 1749753.574 3696728.324 0 0 0 7417055.477 1848948.863 0 1590622.898 1818056.503 0 0 0 1139987.647 0 0 0 1675723.558 2651688.991 0 576886.6636 0 2152220.282 0 0 0 0 0 0 0 0 4296313.635 0 0 0 0 0 1072026.331 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1007444.234 3607657.073 0 0 0 515210.5029 0 0 0 2556302.568 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 869548.8175 363871.3347 366280.1885 0 0 0 0 0 0 0 0 0 0 436214.4734 0 0 0 368925.8402 0 0 0 1438451.549 0 0 1222738.616 291125.6972 0 0 988184.811 222971.6686 0 0 0 0 0 0 0 0 0 0 0 0 3004786.246 3308722.858 0 0 0 241187.8891 0 0 0 0 0 0 0 0 0 0 0 1185254.496 0 0 0 0 0 0 0 0 0 0 0 C09872 Luciduline;()-Luciduline M+H Unique NA 208.1696 24.6 3 208.1808_11.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17793.01594 0 35795.66412 0 0 54476.12372 0 0 0 0 0 31756.08488 0 0 103655.5988 0 0 0 0 0 0 0 39978.60807 61511.27582 72094.6083 155500.9014 131679.4486 147082.0961 1816981.442 124416.971 713478.887 165875.1327 218874.3444 106332.703 239202.4536 137909.3574 104424.7535 120994.3975 0 0 212510.7191 0 131069.5449 0 0 0 0 0 106187.073 78919.57519 0 0 142729.0194 0 0 0 0 0 0 0 0 4537064.598 0 0 103388.0949 0 52029.22197 0 167635.4962 0 124413.9482 70151.36444 100916.1178 144688.4238 154183.3488 64947.50487 0 0 701022.0136 146082.5641 0 0 0 0 0 284380.8313 0 80362.58564 159076.4254 137715.2525 114996.9913 130753.9378 0 4002944.122 146027.4802 0 223476.1204 218622.8129 150304.0128 120331.9738 106622.7634 254405.5811 0 511042.4934 0 172438.0888 0 0 0 20572.64348 165401.1881 82277.42886 0 0 0 0 0 52264.63268 0 0 0 168785.9299 0 0 176433.3308 1766060.347 0 0 0 266731.605 238847.5028 0 0 0 0 0 0 0 130507.1141 0 192729.5657 0 232602.3124 148417.6757 286421.6991 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136989.5755 0 0 C04416;C15796 5alpha-Ergosta-722-diene-3beta5-diol;22alpha-Hydroxy-campest-4-en-3-one;(22S24R)-22-Hydroxy-ergost-4 en-3-one M+2H;M+2H Multiple NA;NA 208.1808 11.6 4;4 208.8182_91.8 901698.022 0 0 0 624574.5436 1542911.166 1400132.997 2147432.826 1468071.035 3067979.27 0 1583607.79 0 2690351.037 2047322.916 1470272.323 2372238.953 2542561.946 2762772.418 1381897.129 0 2980724.759 0 1728379.539 1121758.388 0 319828.5213 698359.9767 1985980.664 1744593.331 1227352.393 2168043.403 885046.1058 2162662.63 0 0 1148031.662 1371740.726 1165995.208 741434.8148 2593716.555 1001940.665 1795139.9 1212084.645 389505.3409 843469.8807 0 0 0 0 0 0 444288.2864 1329161.841 2432564.96 921612.4339 1831516.693 1664431.351 1872034.637 0 2030335.885 2377959.599 2130821.972 3549646.08 1486098.321 1084015.825 649259.3619 0 812184.8762 1755149.592 0 1676243.76 341489.1789 236924.3188 0 2006760.469 1091856.844 422253.5038 1207813.012 743183.4103 1227397.365 710164.9599 0 2599354.038 905664.7501 0 937157.654 1580689.888 0 0 1339210.124 1400693.903 0 0 0 0 0 0 0 0 798787.3104 0 2142140.84 576162.3919 1472509.831 1398148.34 1833167.093 2148916.135 2290267.984 0 0 0 0 0 0 2209719.822 1479156.658 0 1183113.41 549722.7905 117631.5267 164629.4949 1879338.943 1071432.284 0 2032346.439 1735637.005 1583495.911 0 0 559849.2563 694725.2339 0 1716109.583 3980482.275 0 0 794242.456 1350299.602 570993.2387 755315.678 247898.7168 0 0 0 0 0 0 649125.2532 761736.5919 1960683.256 0 458880.1975 0 1147130.071 3941700.851 0 0 0 583411.4324 0 0 0 0 0 493947.736 541112.2161 1030972.48 528291.0612 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 548903.6083 772728.0452 0 0 0 0 0 - - - - - 208.8182 91.8 4 208.8838_50 2703293.067 12700944.29 4892155.878 4807503.105 2321637.072 2358344.669 3160445.932 3109027.925 2701504.552 2996087.316 2897798.797 3065934.291 4455802.541 2566020.612 2860924.532 2667231.41 2601989.474 3248483.406 3209931.953 2810291.398 2622242.728 3375828.563 2612739.23 2904235.12 2148412.604 2260912.823 2920153.556 2407227.65 2895924.226 2845885.449 3182163.954 3415497.319 2450882.462 2832749.191 2601418.445 2149364.794 0 3164979.43 3874311.948 3776317.367 3728849.387 3218909.135 3328920.725 3637303.313 2893897.5 2389799.473 5841082.602 5593851.693 14354154.74 15285711.84 6585253.578 6586153.065 1939931.031 2077706.556 2307336.859 2600820.239 3432900.304 3925251.919 3047728.376 1237456.777 3362978.527 2587914.669 3535035.238 3028569.454 4172661.174 3741234.752 3728690.347 3301076.516 3742296.828 2345632.854 3517889.504 3097923.133 2969949.638 2775260.73 3176615.711 3134744.475 3526793.119 2709184.105 2383311.054 2827486.67 2765021.702 4144244.755 1930076.732 1821779.273 3357075.631 2785983.026 3207456.61 4192100.289 3795004.322 3143766.336 3780336.622 2741413.115 2220510.554 2135707.935 7975016.415 7953011.867 10055848.29 12848069.66 8103508.606 7960439.219 3005808.98 3222626.739 2322690.539 2928137.727 1626116.469 3703140.246 3341331.238 3619680.373 1949473.639 0 2510929.523 3476311.871 3471210.047 2936068.489 3455292.397 2709038.325 3071619.452 4521120.258 3844544.388 4114860.243 3384030.703 3456485.937 1750148.587 1938912.482 2486655.796 2626382.363 3813463.364 3768351.19 1158378.607 1698742.673 2868815.648 2662839.994 2086381.324 2271904.59 1612025.302 4082519.173 3388079.135 2765841.609 3169256.139 4114642.882 2953188.763 3151801.389 8339359.092 8197382.999 9629905.952 7825695.348 9172849.682 8674972.356 2906870.223 3047011.523 2875311.669 2687203.224 4769160.46 4022387.88 2822803.048 3880362.475 3104357.601 2719161.131 2713478.936 2440034.998 2252020.638 2931953.933 3251771.44 1854460.387 1028959.4 2510487.032 2802222.858 3251271.745 2955922.363 2842624.106 2033181.822 2835640.683 2621998.499 3276558.967 3084266.001 0 2111481.197 3284997.06 2304807.675 2862060.751 3495741.816 2416887.079 4188078.061 3578495.851 3797585.02 2776122.797 3141729.987 9064664.269 9629092.974 10167195.9 1626698.925 - - - - - 208.8838 50 4 208.891_58.9 81918113.22 48861630.8 45743105.03 45392292.3 110895098.4 90901340.1 72820711.87 83915035.34 106669939.7 94351758.48 138503772.2 88889976.33 63915126.91 114256101.7 83446208.29 144354734.3 109711476 95986027.78 140685701.4 127688355.3 92220304.58 148419919.7 69865575.22 92024981.53 96347476.1 72599044.91 81675754.84 83623953.04 123849143 74667648.63 112298205 137845971.8 107402024.8 78030896.5 121663425.6 85134720.32 69403777.81 113983298.2 81216420.45 87480635.29 117476937.4 142657931.4 130667987.3 120056527.2 111091877.3 97866302.46 65400537.48 55145739.99 55235498.76 52855215.32 62595040.35 61269004.72 61572160.41 59543660.32 92125751.94 104531490.1 106072267.2 63779993.52 94811918.8 108827580.2 111658867.2 76735506.32 113183343.4 168056306.4 114012845.3 101595629.9 101701023.8 106411811.3 110870162.5 129428470.2 104143346.5 135489673.6 54916706.41 56836746.22 107386288.8 137709598.3 91481010.85 120223489.1 132962388.3 110308567.7 112047391.2 113752480.3 110269166.4 95337785.93 120008462.4 72552970.65 90018460.46 130000008 132853760.4 136052954 85250998.67 85999230.49 86195562.76 62226180.78 52515615.44 59416799.46 46515653.96 44499285.06 50151934.66 54702026.79 72649394.94 72427017.27 82273742.15 73963695.25 100772486 98181536.27 117965539.9 135815086 156927167.1 97629698.04 138775706.5 107798599.9 138843016.4 97821169.56 89423278.22 76238343.01 115998207.5 117177938 98332543.11 98158104.18 62518663.71 64315953.21 98714999.31 100864018 112519958.5 117730491.2 74193437.9 123078507.9 101876500.9 97113478.89 108813643.9 93693583.61 127443956 70397573.09 130345874.2 115168616.8 137252990 92719351.33 127651099.1 96113010.35 66388903.53 87053855.57 51165711.59 58688479.34 52012926.4 65912671.02 55583098.94 55324256.55 58092332.22 71156018.36 114641313.9 84236331.24 73669946.53 97280686.59 86080001.35 110177914.5 113081073.6 116964600.1 74165661.88 83248727.29 146891791.4 120880236.4 111061518.1 90427353.41 95831298.94 82576457.36 106548245.8 78410210.34 65206210.17 98167464.55 136150866.7 110833924 107441807.6 77516671.51 114510186.5 119390964 105383486.6 80205104.24 157346475.1 133082578.3 102169405.7 78943302.59 135237130.5 132191514.6 141429276.1 81620325.89 101910977.9 59665618.15 60218414.91 53489464.68 85552293.42 C06899 Chloral hydrate M+2Na-H Unique NA 208.891 58.9 4 208.9437_290.5 0 0 0 0 0 422260.9054 1380186.729 1201747.86 1030873.477 1584192.786 1368754.682 1449636.05 1396465.578 1463039.377 1172595.901 1541134.532 2010752.958 2333776.7 771472.6002 2091394.745 1985836.532 1780555.92 2535544.925 2132448.556 1385542.83 1454831.697 2182483.971 1554500.015 2232769.701 2129927.244 2467521.805 2340119.748 1738061.046 2081187.025 1867722.402 2102204.514 1560613.115 2083603.752 2485284.102 1888526.869 2550621.603 1866017.538 1826343.004 1950527.712 1330906.799 1437766.813 0 0 0 480433.6952 252131.0489 0 1615886.44 2262849.639 1513276.858 2747910.402 1943631.192 2833715.247 2522259.201 2522334.33 2893184.407 2478182.137 1505890.374 1364239.28 1839861.773 1792588.989 1849542.978 1821814.667 1994695.241 1574665.917 1359522.887 1746255.042 2055774.189 1299358.099 1208141.508 1656884.867 1761392.687 2186250.274 2130273.784 1877086.482 2138287.621 2080174.893 1650121.075 1878886.422 1571300.747 1397678.618 1210641.325 1794157.921 1974645.43 1361167.771 955542.899 1594867.905 1371698.699 1249553.144 605331.5997 323840.1825 426549.571 521990.7431 0 0 1418566.852 1944699.306 1162585.833 1916873.397 1401710.967 1509204.192 1570226.705 1459792.52 1490376.826 0 1894840.22 2371044.11 1565862.199 2037359.371 2526188.915 2919647.299 2500660.684 1886885.068 1297845.345 1576595.705 2518774.06 2250269.878 0 1903375.581 1299464.757 1335952.171 2122963.794 0 1532814.652 0 2023577.241 1906125.109 1289290.027 1962369.702 1433828.702 1536489.065 1970578.372 1725796.75 1293235.451 1581646.114 1405819.983 1664924.525 557711.6891 0 323940.4964 0 0 0 1383011.851 1627797.38 583676.5694 2419908.303 1843546.199 2014859.955 1699495.444 1592772.117 0 0 0 1761722.756 1239575.494 1362203.687 0 0 0 1474489.511 0 2116424.288 2449957.124 1530513.109 1518373.566 0 2867237.663 708974.163 1322814.551 1588865.386 0 1961605.719 0 0 0 1517535.778 1851134.747 1335478.283 1621046.315 1793139.04 1426571.945 0 0 0 926809.3753 - - - - - 208.9437 290.5 4 208.9821_193.3 0 0 0 0 1797958.35 1952844.322 0 571695.1935 1043077.796 0 0 0 0 1045072.603 0 1327271.074 1234435.79 0 274622.912 0 0 0 0 971056.2268 1915842.718 0 0 0 0 717080.4648 1038013.562 0 0 0 0 0 0 1001450.509 0 0 0 0 0 966376.1538 0 0 0 0 0 0 0 0 0 0 0 0 2104477.323 0 0 0 0 0 1715057.545 1219896.597 0 0 0 541723.9848 0 405765.6549 0 0 0 0 0 0 0 0 0 0 0 0 0 0 711923.8958 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 934896.1595 0 0 0 0 457014.0343 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 842064.1337 0 0 0 0 0 0 0 0 1054582.862 0 0 0 608031.6789 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C00197;C00597;C00631 3-Phospho-D-glycerate;D-Glycerate 3-phosphate;3-Phospho-(R)-glycerate;3-Phosphoglycerate;Glycerate 3-phosphate;3-Phosphoglycerate;2-Phospho-D-glycerate;D-Glycerate 2-phosphate;2-Phospho-(R)-glycerate M+Na;M+Na;M+Na Multiple InChIKey=OSJPPGNTCRNQQC-RUOZJJLTNA-N;InChIKey=OSJPPGNTCRNQQC-UHFFFAOYSA-N;InChIKey=GXIURPTVHJPJLF-UWTATZPHSA-N 208.9821 193.3 4;4;4 209.0022_77.1 0 680983.4872 0 335600.4769 0 0 194629.9374 218090.3592 248277.261 0 186586.1481 868391.3685 0 361182.9416 214733.7377 0 328808.5216 269088.5271 190724.3385 167184.7316 180607.3174 0 487860.6863 964770.8795 707022.8618 0 0 321396.7949 0 0 0 0 0 1231581.929 0 0 750842.6037 1899454.942 787283.2384 973272.406 1334479.084 808993.6692 0 610982.1921 1063177.411 0 255284.789 256661.5463 853307.5498 442829.1573 0 0 0 76346.81369 203683.9141 0 90282.43272 0 0 0 0 250136.6362 0 462673.1047 0 0 0 0 970584.0545 461196.3519 0 1688073.796 785786.2105 839169.7465 252766.0728 0 0 618587.3248 425618.5986 0 1198549.801 1339672.562 220631.2217 259973.5308 0 1010221.89 411870.0437 0 0 483056.2886 250925.072 400854.9964 1174167.572 2039064.507 0 0 332184.2372 364856.0698 0 306371.065 0 246267.8794 173293.4867 0 0 0 341792.7125 0 0 558895.2429 1166383.987 0 0 0 0 0 0 0 0 0 661680.3443 612212.9199 0 0 0 0 0 0 0 0 0 0 0 0 0 441898.4971 0 0 0 0 1337462.074 1245895.476 0 0 328595.7406 358453.074 0 0 120389.9737 0 0 0 0 0 458233.244 0 0 0 0 0 0 1166798.666 0 0 0 0 0 594493.3392 608289.5282 1296769.127 0 0 0 0 468593.4073 871532.236 0 0 0 0 0 624053.8618 626080.2481 533391.3647 1040198.886 1034439.346 1048552.787 0 177399.4009 367877.3446 0 C02928 2-Dehydro-D-xylonate M+2Na-H Unique NA 209.0022 77.1 4 209.0129_223.8 11138919.65 6436621.447 2399962.005 4642467.522 13696837.96 5386972.715 6107063.806 2615303.239 3657149.66 6096103.502 1514668.802 7947739.085 3881029.689 3355831.217 6881997.131 4822051.612 4882493.542 5613896.078 11458334.91 7254491.585 7808598.15 13934664.14 7621558.982 8710228.388 12650275.73 2478255.96 3802487.037 1652309.243 2218956.085 2497150.985 3056758.386 6892556.781 3997322.652 6410275.09 8555731.041 2298338.806 6185678.771 6783540.394 5296006.886 10518612.01 5113291.514 4698096.73 6276616.261 4969920.92 4261658.866 4114016.92 3896312.159 10138952.22 6971094.548 6528501.112 5973898.219 4137766.448 9298146.583 10519750.72 2585079.904 2752219.889 2766435.39 5611487.777 6060646.337 7811173.462 13160336.28 0 8188431.006 9955138.532 9962816.285 5708264.446 9323916.886 5795687.543 6089662.784 2803949.975 0 15189475.51 9243980.674 11867617.16 11830369.09 11339709.58 7782580.915 6020034.485 3588814.809 2442104.329 1986330.804 0 5905814.562 4818598.852 4039052.641 7174508.608 6180042.6 8534698.18 12486975.14 10986480.93 12847767.72 353772.249 9346426.991 5118171.21 0 1566763.378 4988982.551 2815283.679 5180188.411 7344980.059 7541410.794 7332602.255 8546543.066 2019018.028 8465101.952 5133350.234 8745822.365 11613182.99 12684853.54 5470842.716 4558035.718 7200652.935 4251313.74 3729507.839 2882847.426 4415575.53 1078569.577 8399020.009 6009385.27 9196363.132 12244940.76 8265376.4 8829110.094 11615061.13 5541404.471 7403681.785 1590431.667 982543.3938 9158960.912 2031004.94 0 4725839.692 3254215.944 453061.5863 12240288.15 8608270.001 13916222.86 6063601.264 3586644.278 6381817.18 11826121.89 2593833.808 3027172.149 1445333.001 776245.4884 2320088.348 2688447.145 3351077.85 8075596.037 4544199.789 2312738.159 8031143.284 2121608.474 1952000.393 8870020.613 11058553.32 5299042.123 7015910.033 6491910.234 7915125.77 0 2738087.822 6361125.66 15427590.41 9088056.77 1030235.71 9199029.171 13296331.27 7662235.586 8720173.492 2756253.464 3501510.476 4678237.557 7485184.514 7605401.622 4611754.513 7230889.425 8936051.852 11545718.13 0 4471705.297 4307232.21 12764704.42 330507.7709 2253942.482 0 0 2469741.446 3573903.918 6324145.286 8689131.528 C19844 (1S3R)-3-(22-Dichloroethenyl)-22-dimethylcyclopropanecarboxylate M+H Unique NA 209.0129 223.8 3 209.0175_58.9 3581346.881 2650076.341 3073419.639 2896729.962 9354919.406 10128678.66 2690149.319 2860493.264 3318509.196 3319958.883 3634560.758 2910867.829 4566883.812 4370221.675 4496048.634 4460389.02 6566499.374 3353763.018 4499101.787 5041724.921 5926911.401 5853655.29 4719360.053 3562489.187 7712850.57 8218811.24 3017178.194 4176185.009 4286104.816 3144678.121 5671324.339 4378172.789 3039965.75 4025759.07 5091644.167 3821318.206 4956886.776 5069110.54 4705719.918 3953439.181 4333920.401 5681770.128 5167439.966 4350812.071 6974429.967 6715005.531 3548794.326 3946859.223 3863905.014 4286848.682 9409876.349 9735324.67 5374935.808 5944687.844 4258418.402 4046088.689 3293135.867 3492063.729 3198602.347 3465226.426 3706926.751 4369003.162 5927878.659 5397228.5 3457110.6 5704138.452 2890846.401 5195775.594 2299900.316 2697161.257 2896423.707 3158019.082 3706621.632 4080479.74 2972369.082 5657022.455 3049302.768 2752988.942 2979911.149 4728637.145 7533820.377 3528668.954 3354249.576 3821646.962 3518367.883 3687598.991 3942548.606 3733214.373 3670738.054 4610091.274 5399014.647 3726209.947 6926490.26 5738512.611 6956699.498 8214700.206 5366719.174 3925612.031 8600980.568 5990456.936 5425565.573 4628685.162 2318013.181 2697814.633 3342364.352 4383517.349 3712566.51 3421967.229 3235565.638 1183735.582 6051441.954 2283223.938 5189588.887 4442028.872 5729941.278 6002605.738 4880763.342 4474006.342 3314138.913 2672507.601 4638726.125 4043223.009 4718605.316 3743437.645 4311795.359 3233867.407 3408098.221 3776505.24 3505042.222 3212127.597 5571793.225 4657339.301 8359635.396 4918946.525 3987169.49 4837603.988 3202685.014 7916188.1 5846889.751 5355418.969 6521179.051 6538339.328 7344279.015 7138219.154 4877906.178 3612078.607 4534576.803 4343527.873 4168599.231 4878010.229 3702708.713 3477391.173 2389103.661 2852256.864 5236676.867 4501069.836 5851639.002 5689522.668 3244525.205 3835380.546 8700530.58 3448997.225 2677100.332 2658196.773 2567927.147 4128633.752 3562565.107 4309293.541 3959716.883 5897773.329 4756530.237 6027810.867 4371379.028 4081704.259 4896236.521 4894567.84 4873463.731 4586087.071 8363660.194 5844885.175 5577415.542 5151357.16 5168122.698 3316457.983 8082214.509 6131023.696 4895249.626 4362630.694 4111678.369 3650375.029 8954736.268 - - - - - 209.0175 58.9 4 209.0252_123.3 0 0 915329.7412 0 0 0 0 1214251.875 2171887.449 2733325.624 1713314.969 1633308.875 1093763.53 0 0 3106249.171 0 0 0 0 0 2212117.135 474566.686 1252259.216 2683834.866 2615635.561 0 0 0 0 0 0 0 900049.8646 0 0 0 0 0 644160.716 557175.9233 2758888.167 0 0 3343922.264 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 768458.1066 0 0 0 1033683.293 0 1145236.83 0 0 0 0 1679544.421 0 1529305.513 990063.2723 1414895.943 0 0 0 0 1347294.612 0 0 0 1290405.422 0 1280315.604 0 0 0 0 819122.6254 0 0 3272948.996 0 0 832066.6229 0 0 1261514.561 893340.1284 0 0 0 0 1982631.431 2164279.991 0 1247785.497 5523531.848 2973389.953 2815341.12 1207835.15 0 0 3135164.006 621572.0931 0 0 0 923727.9346 1289437.796 1260074.751 0 1144970.019 0 0 0 0 0 0 1157277.203 0 0 0 1186266.472 1693445.835 0 0 0 1182727.043 964275.7166 3573820.803 1900783.178 1013853.647 0 1140901.473 903484.4596 0 0 2409048.397 3026673.896 0 0 1750081.745 2653640.074 3550763.414 1601208.537 936081.8548 4333138.785 850241.4917 2721318.745 928570.2716 0 554217.5611 1014951.121 1190512.574 1350811.261 0 0 0 0 C16201;C16202 1-Naphthalenesulfonic acid;Naphthalene-1-sulfonate;2-Naphthalenesulfonic acid;Naphthalene-2-sulfonate M+H;M+H Multiple NA;NA 209.0252 123.3 3;3 209.0427_170.4 615742.335 2410334.03 1906804.244 1662709.877 0 0 422406.4283 882547.3324 799399.6812 1222864.17 1115077.298 0 1003222.401 0 0 824111.5646 0 706157.7171 0 0 1001303.014 0 1140756.202 610054.414 1126627.168 1466017.071 538756.4872 875070.696 0 0 0 0 0 0 0 0 0 0 0 714679.3653 488051.4333 0 0 381195.2505 1544660.356 0 929852.0106 1377318.347 1744622.624 2296630.157 1764353.335 0 540569.1939 586710.396 0 370441.9175 496706.2068 946708.1341 0 0 1677596.164 0 0 0 896101.3693 0 342587.526 932305.3736 1287260.647 809832.7303 1235268.588 1260545.843 1233900.391 734589.1997 225774.3999 0 0 0 995703.4925 0 0 0 1076658.025 0 1841357.348 0 901833.1192 414928.2968 839418.2118 0 1622071.228 373561.5679 1150889.144 437353.3171 0 893273.5318 1269317.327 1944343.002 1318385.735 770783.0978 0 661987.3894 839109.2107 1143324.448 0 0 358794.2177 0 0 1881760.312 0 431800.7878 902147.7616 0 0 1310856.999 0 0 676142.5134 474189.8992 867310.819 0 0 0 1111094.008 514239.2079 597199.738 0 0 0 457355.4199 638756.3704 0 0 1193833.425 0 630789.2403 0 0 1695340.204 0 740515.4165 1326422.949 1302161.343 1802921.064 1375833.817 0 0 0 0 0 711835.8955 1034199.863 0 1091433.77 1227571.358 1160488.376 0 0 238996.3176 0 0 0 0 0 0 0 623798.253 576832.9753 0 0 0 0 817396.8543 0 0 0 293303.4651 727463.5775 0 0 0 0 1595986.583 0 537572.291 891900.7093 1435676.105 0 1664454.588 0 C09265;C20772 Fraxetin;3-(1-Carboxyvinyl)oxybenzoate;3-(1-Carboxyethenyl)oxybenzoic acid M+H;M+H Multiple NA;NA 209.0427 170.4 3;3 209.0549_57.6 0 0 827815.6324 968341.0506 0 9762141.904 1858761.19 2842412.203 9826274.358 3217603.641 0 6465420.244 5019082.941 0 0 3590048.186 0 4563399.095 0 6449961.094 4928398.798 0 5202581.483 7955589.685 6697874.131 6612726.27 9475547.277 3272921.277 0 2186033.229 0 4630804.844 8608931.084 6182175.407 3906727.172 8461824.513 7636045.38 3985897.769 0 7317063.174 4408943.018 7647718.575 0 3193455.748 6930658.364 6826934.591 0 0 0 0 5770852.025 4001047.6 8079815.678 7012013.389 4090783.467 2784877.666 4787802.277 2019022.739 4248927.4 5047416.327 5325337.829 3492495.722 4647463.604 3028575.292 2435519.68 0 5324549.76 4313085.038 10570646.67 6773995.574 4057428.343 7894240.876 7354051.097 7257904.045 5469346.453 9019672.52 4814983.03 4635668.734 4578527.398 4025776.922 8156632.139 4227012.362 6891981.343 7949992.952 3011765.258 6386236.771 1132927.738 5805878.144 4518013.544 7781850.311 6002429.217 9481471.008 7994672.373 7097332.886 0 1976828.767 0 0 1211268.177 2233300.41 4498701.663 6421955.956 3834191.474 8253508.947 6072016.829 4439357.265 4737357.449 0 3570714.787 11698393.78 6428139.539 2958434.582 0 0 0 0 0 0 4518641.251 1883638.279 6159430.163 4876652.938 4279153.703 4882595.017 6265467.543 8464732.812 4077570.4 8601650.606 6219300.005 5742246.139 5579653.616 5802145.61 0 6790158.958 8868512.361 4598819.495 5748530.798 5190016.48 3275566.202 6493755.941 8027127.891 5383462.873 1757426.905 2812435.929 0 0 0 0 5233816.184 5577347.379 5833577.819 4810843.018 6773304.226 3692249.536 5478389.781 6453154.884 4637407.143 0 5731884.528 5381867.398 4032863.087 5201524.204 3780263.508 4011700.583 0 5611579.255 4630733.324 5173596.991 5788637.004 6934376.315 5963511.184 7404618.001 6012664.829 6709435.009 6182781.685 2993923.2 7952839.105 2893154.92 4474316.476 7901535.634 5108175.688 5617467.62 4363782.583 12343728.99 8774021.576 6726634.122 8357307.798 2744435.594 1306149.257 0 2246176.313 C13672;C17938 AMPA;alpha-Amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid;56-Indolequinone-2-carboxylic acid M+Na;M+NH4 Multiple NA;NA 209.0549 57.6 4;4 209.0686_46.1 0 0 0 0 12646771.47 13804407.35 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18742413.29 21405722.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13551515.86 17712500.98 0 0 0 0 0 0 19207018.07 17961897.32 0 0 0 0 0 0 0 0 0 0 0 0 1861869.33 3107506.981 1913471.807 4804589.533 1260974.036 0 20432718.15 21551026.77 0 0 0 0 0 0 0 0 0 0 0 0 0 2436722.924 0 0 0 902817.5568 20355480.14 18787032.86 0 0 0 0 0 0 20560027.7 20448379.64 0 947601.9194 0 0 0 0 0 0 0 0 4111154.143 3017980.451 0 0 0 0 1833066.467 0 20732832.33 21328386.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20383714.1 19505498.18 1243217.352 1009615.428 0 0 0 0 20700358.54 22375963.04 2170491.275 1422425.768 1296378.773 0 3767875.827 1858319.842 2067176.904 0 0 0 0 4460261.938 1443621.356 6460943.586 0 0 1579018.025 23606623.95 20885843.78 1894483.924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18897798.62 19693413.97 0 0 0 0 C01959;C10659;C11262;C17962;C19116 Taurocyamine;Deoxyvasicinone;23-Trimethylene-4-quinazolone;5-Azacytidine;Azacitidine;Demethylphosphinothricin;(2S)-2-Amino-4-(hydroxyphosphinyl)butanoic acid;Credazine M+ACN+H;M+Na;M+H-2H2O;M+ACN+H;M+Na Multiple InChIKey=JKLRIMRKZBSSED-UHFFFAOYSA-N;NA;InChIKey=NMUSYJAQQFHJEW-KVTDHHQDSA-N;NA;NA 209.0686 46.1 4;4;4;4;4 209.0728_63.2 891300477.3 385012199.2 601835750.5 595184008.3 2278016815 2286406246 954766986 1006730239 1178837778 1211934779 1255652210 1009527607 1094153490 1373674189 1044567814 1253018410 1172940418 1074861431 1123818353 1117884531 1333506214 1636570991 1438697574 1266943891 2200284715 2220870534 1093803676 1185212946 1307284499 1204232291 1210826889 1237484547 1304161757 1268208789 1313829624 1290727442 1454899143 1438737591 1127671316 1330434990 1349827676 1692100974 1479770635 1375618817 2079605230 2160064357 597909008.3 583167171.6 436371630.5 161533381.5 1499578428 1486163214 1855653745 1828331364 1120557439 914341332.1 956708294.3 943688097.1 1073063219 965334305.2 979996404.3 1166787164 1551622004 1105017613 1059630961 1000953137 881350452.1 1218384459 985188669.2 1029014566 1232963973 1401039863 1714118452 1736134081 1145650395 1407906288 1262723133 1048535204 1120704808 969179376.3 957535365.9 1206908600 1324600211 1221547056 1385804200 1090450834 1013005257 1217940372 1444080146 1836367736 1542347945 1489034533 2648030937 2455992600 1308014649 1474260474 93098363.77 21041242.97 696000511.5 672277520.1 1562839069 1494714451 951870641.2 959759858.3 1188097747 1250158195 1041991439 1383899385 1313006486 776494857.3 1259913933 913610418.6 1639781577 1163098267 1032202000 1249832618 1083458321 1233017468 1243242920 1140496841 1491342122 1433374439 1399899831 1381182755 1199730542 1403821498 1212727628 1573814453 1587482378 1275540309 1598819601 1332792689 1574652001 1434269540 1765452439 1301597313 1340765038 1683503771 1727273373 2293595848 2094009766 2053575527 629783900.4 647378860.4 57295598.9 233137942.4 398307357.2 397602885.7 1255386003 1267932263 1444483626 1063511606 1055416784 1112561593 1436456437 1491446850 1372164420 1478650728 1039552686 1098525911 1784715791 1805035368 1404705019 1303487862 1110393567 1566241665 1345485043 1229932392 1282600838 1775281320 1737216351 1451207011 1109701408 1299545987 1682330248 1984910941 1741271668 1271563754 1252529833 1594690127 1505766855 1535066585 1429973972 1381312295 1572264259 1570734487 1599603780 407191785.3 420768311.2 253079149.2 1010713484 C11048 Brassicanal A M+NH4 Unique InChIKey=ITVZJCAUYSGPDZ-UHFFFAOYSA-N 209.0728 63.2 4 209.0801_18.4 284105.4831 4420800.463 4861526.928 4523626.064 0 0 259201.1894 264302.2659 256150.8638 0 275229.8838 0 231187.4883 0 0 0 0 229282.6672 0 0 0 0 0 207162.9573 1563915.921 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173742.2469 1370236.92 0 4024626.577 4178517.714 2816818.352 3511923.637 6566278.352 4894994.902 1865703.053 1020499.31 0 347339.0751 318935.3142 0 0 0 310329.5848 0 0 0 256182.0261 0 324447.8659 0 0 296178.9427 0 339848.0686 2429128.875 3036554.367 0 0 0 0 317143.8986 0 0 0 305644.7441 0 311016.1015 0 0 297303.1041 0 0 297414.6342 321143.3783 1837977.911 1952776.831 2662876.633 3937815.934 2925924.631 2674917.273 4001246.534 5197248.792 2788292.843 2309102.909 135348.7298 161272.2137 0 0 0 0 0 166361.6161 0 143991.494 0 0 0 0 0 0 168888.0237 0 2233870.573 1382705.803 0 0 0 149275.1229 0 0 158523.3551 0 0 0 0 0 0 0 180431.8496 0 0 0 2533950.672 2034524.388 4782266.907 4709544.253 1631941.219 2746567.682 4291431.793 2849141.589 1510453.886 1644467.691 54550.22717 66372.99651 0 0 0 76085.47813 60918.00644 0 0 65312.0371 0 0 0 0 0 0 0 1720241.331 1882654.764 0 56101.71596 0 0 0 0 0 0 86308.21144 126938.2033 0 0 0 0 66236.9631 0 1437130.364 3194328.627 5046091.851 4475033.735 2485765.856 0 C02381;C05610;C09816 6-Methoxymellein;Sinapoyl aldehyde;Sinapaldehyde;Benzylsuccinate;(R)-2-Benzylsuccinate M+H;M+H;M+H Multiple InChIKey=AIFNAMVERSBWPS-UHFFFAOYNA-N;NA;NA 209.0801 18.4 3;3;3 209.0816_106.9 0 1511772.401 1251238.564 1803757.365 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2480979.798 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1537411.032 5446296.044 0 1747576.357 1296582.716 893876.4569 1002529.164 1229578.845 529916.387 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 691683.479 0 0 0 0 0 0 0 0 0 0 0 1768967.78 0 0 0 0 0 0 2361304.616 5664678.487 5754492.933 1491260.183 1231988.59 1421711.817 0 0 0 0 0 1688301.771 0 767311.7563 0 0 0 1087982.438 0 784495.922 0 6057239.671 0 0 0 0 0 1363954.386 558552.357 0 0 0 0 4725333.975 6430559.172 453112.0542 2734133.672 5330710.631 5095462.375 7719594.782 1982405.759 4243515.002 1852987.401 6558014.474 762991.92 688436.9088 1721803.368 2794487.502 3552843.721 4784765.326 4883523.024 0 0 0 0 0 0 0 0 2324790.707 0 0 0 1713298.442 3763464.571 955544.0502 3108172.287 0 1626109.32 5317658.461 6282872.881 4888610.625 3847221.667 1935648.764 3999343.521 495992.3395 0 0 6024716.013 6147615.77 2107310.138 0 4109401.342 6604530.974 5098385.459 5413825.052 966464.1571 5025277.477 4252550.033 5991076.458 3488839.284 1175254.995 720717.0235 4427131.823 3990808.54 3195818.009 0 0 0 0 C02381;C05610;C09816 6-Methoxymellein;Sinapoyl aldehyde;Sinapaldehyde;Benzylsuccinate;(R)-2-Benzylsuccinate M+H;M+H;M+H Multiple InChIKey=AIFNAMVERSBWPS-UHFFFAOYNA-N;NA;NA 209.0816 106.9 3;3;3 209.092_50.7 43746446.81 51863417.72 34553790.73 34195335.96 12343724.33 12712534.86 4465291.682 8808123.798 26063989 7989319.508 14434719.03 13512188.02 23154490.47 11170261.91 15401953.69 16935108.46 15077384.19 7416418.973 12037907.3 9030097.687 11042561.08 7671455.259 9033377.502 10622342.86 11116169.02 5710096.41 23771577.11 10891238.63 8508965.704 11166333.88 15109647.3 8319056.923 13108499.9 22924015.61 7392851.559 22878656.82 16438398.48 22646797.78 7715359.377 8342683.895 8544991.774 16847693.54 9325248.022 9502218.281 6374151.848 8133395.833 27174590.15 29106353.11 40482181 50342864.83 38667514.94 37964227.98 9606297.67 10863687.54 6716980.63 6381667.179 20204413.5 11739442.09 8120167.861 14103495.45 5250705.545 9291979.994 14791585.53 9340034.732 12469972.44 7280507.065 10820061.63 15652558.28 28846856.92 10901685.21 13323329.51 5518674.184 9201523.088 8994385.329 12023752.31 14290075.21 9854437.933 9518711.028 7711812.035 15659810.34 9435406.88 9638487.923 11695554.32 16550383.98 13732530.49 36507053.35 14217322.26 24709368.42 7873653.851 13722940.38 11346807.25 11515369.32 14853204 10543632.99 32480391.27 32056215.14 40678299.59 34210912.2 27294408.78 28056366.18 4807046.122 5666675.528 16270937.59 16413056.55 56887962.61 7692510.562 9740166.08 5937827.471 8064869.757 24086591.32 18607189.5 7984476.318 7128263.881 8959601.921 16361507.59 14849062.39 9431845.671 11543165.36 13507269 7242965.067 6692135.42 7358887.149 9850628.188 11024146.74 15955257.02 21544700.92 6679547.454 14938286.27 34082477.59 31538428.1 9305136.938 16172035.9 14765457.79 9848796.113 37028440.44 8634762.071 14421022.82 10979794.25 6116864.794 8655910.222 7352948.192 9046367.526 25019948.31 25964466.21 31630576.78 37184634.65 30614310.92 30580771.28 4863820.769 2828981.786 10268745.24 7872486.097 25925027.17 7124316.189 12517849.37 12564986.27 7413530.514 20483199.8 10880415.96 26891683.89 4958121.081 16055611.33 7257302.683 11345621.5 8785450.549 25600253.16 3947801.926 5025288.978 5641746.973 19643654.08 6482031.204 20504226.47 16394882.71 12360609.34 21720093.31 18573759.34 11532211.21 11840211.05 23966394.79 6839492.521 25264668.24 15805509.78 10023249.39 14092292.24 10722926.58 5489872.005 6533972.334 28693971.79 29194068.89 36912966.44 46933727.26 C01718;C01718;C01718;C01718;C01718;C01718;C01718 Nirvanol;Tryptophan;alpha-Amino-beta-(3-indolyl)-propionic acid;Vasicinol;Pyrrolo(21-b)quinazoline-37-diol 1239-tetrahydro- (R)-;L-Tryptophan;Tryptophan;(S)-alpha-Amino-beta-(3-indolyl)-propionic acid;D-Tryptophan;Ethotoin;Idazoxan M_[+5];M_[+5];M_[+5];M_[+5];M_[+5];M_[+5];M_[+5] Multiple NA;NA;NA;NA;NA;NA;NA 209.092 50.7 1;1;1;1;1;1;1 209.1023_43.2 0 0 31004879.7 30149630.02 0 0 0 8526289.094 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220632.9842 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 952385.4205 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14288877.94 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1016447.691 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C00178;C02835;C10897 Thymine;5-Methyluracil;Imidazole-4-acetate;Imidazoleacetic acid;4-Imidazoleacetate;Carbendazim;Mecarzole M+2ACN+H;M+2ACN+H;M+NH4 Multiple InChIKey=RWQNBRDOKXIBIV-UHFFFAOYSA-N;PRJKNHOMHKJCEJ-UHFFFAOYSA-N;InChIKey=TWFZGCMQGLPBSX-UHFFFAOYSA-N 209.1023 43.2 4;4;4 209.1165_19.9 15231706.13 17284800.39 0 0 0 0 0 0 0 9238308.433 0 10325785.54 20218094.61 0 0 15807119.34 12037575.01 0 10595763.85 7763586.736 0 0 0 0 0 0 0 10068307.1 0 0 14017296.63 4955700.985 10993831.77 20055498.14 0 19992042.79 0 19761797.19 0 8226236.052 9670121.53 13462654.31 10599050.8 0 0 0 0 15590472.73 2200212.292 7188651.212 1504753.751 23930696.41 1607711.837 1525918.989 1494250.299 5611748.549 1486309.751 1366385.161 1555528.888 7181209.925 3382529.26 1456336.432 9760839.189 4030856.648 1553076.686 1521324.639 1543222.451 1501348.895 1554979.789 1547817.242 5191835.405 1606016.907 3459501.06 3548743.133 1385848.633 10058084.67 7524749.323 1602533.104 1532433.202 13056613.78 0 0 8136313.527 13810862.63 6533742.572 45625798.6 13164574.63 1419864.337 1438381.109 7741171.153 1532920.556 6063975.63 7373910.228 6069043.662 35499303.74 13236064.26 5730344.716 3900558.249 894874.0386 11709111.09 620954.8391 3488379.483 793024.1472 872854.5996 815095.5973 2503725.679 4001170.691 912786.0533 1709011.172 10292259.22 22853794.51 4307470.99 8815653.2 6926648.72 13933272.9 12625378.14 0 15423637.32 827215.8588 733807.1684 793869.6404 785240.7831 7616539.13 7969497.173 12505663.88 9285936.738 3393830.084 845124.9609 28186425.79 0 761567.1816 11197410.03 21056980.82 5123400.219 15846015.26 0 841790.6303 8379036.685 4227170.773 776110.7465 0 877342.1213 779395.1463 765549.7792 4730556.701 3427760.821 32496011.32 0 0 0 0 0 0 0 0 4465187.84 0 21737142.27 0 0 0 13752125.82 0 10142876.39 0 0 0 0 0 0 0 0 9717376.181 0 24447913.99 21456971.49 3594830.759 0 0 0 28406300.01 0 0 0 0 0 7110673.703 0 0 4121226.668 8435959.629 C04561;C04562;C10390;C10430;C10451;C15765;C16975;C17821;C17846 Benzyl (2R3S)-2-methyl-3-hydroxybutanoate;Benzyl (2S3S)-2-methyl-3-hydroxybutanoate;Primin;beta-Asarone;cis-Asarone;(Z)-1-(245-Trimethoxyphenyl)-1-propene;Elemicin;Coronafacic acid;Isoelemicin;245-Trimethoxy-1-allylbenzene;gamma-Asarone;alpha-Asaron M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;InChIKey=BPLQKQKXWHCZSS-UHFFFAOYSA-N;NA;InChIKey=RRXOQHQFJOQLQR-AATRIKPKSA-N;InChIKey=AUNAUZZQBAIQFJ-UHFFFAOYSA-N;InChIKey=RKFAZBXYICVSKP-AATRIKPKSA-N 209.1165 19.9 3;3;3;3;3;3;3;3;3 209.128_55.8 5480320.745 0 1126638.727 1593956.786 13338989.65 16017280.58 2077732.217 2014565.097 4846975.607 3046031.963 3502120.828 5777143.855 2821206.678 3257095.597 2845619.829 2530136.186 3707581.105 3106295.871 2109694.458 2503296.535 4018219.489 6883126.077 4855870.807 3140367.663 13358242.43 8971071.478 5423881.043 2731271.773 0 2185983.804 2146822.223 3210560.723 3029468.45 3095815.376 3822526.941 3785203.11 9246784.151 4392735.916 2510909.383 3520217.672 3604804.622 5656636.308 5569024.342 3080116.469 8029110.898 10403508.56 0 0 0 0 5927696.746 4402779.51 10622760.57 16285930.27 2902639.695 2955565.389 2721982.209 2187409.496 4230050.957 2011620.521 2285977.158 3808237.836 5835887.61 3939680.574 2594109.594 2707445.755 2619417.531 4098417.801 1763344.123 2155938.202 2573444.324 3642630.49 7196380.309 7977975.315 2667315.293 3523319.619 5447292.319 2362523.593 2364534.943 901106.9151 0 3630576.561 2160314.283 2762673.74 5125587.919 0 1879862.485 3067119.587 5861007.786 6013862.854 3852219.621 3900013.316 14119444.2 12486434.4 3652548.19 2788525.92 0 0 313145.4073 2897088.024 10441215.35 7055541.754 2237179.155 2599862.757 3356589.648 3083752.261 2470611.533 4971209.906 3748251.611 0 3956611.446 1756819.602 4099440.308 4169034.124 2540153.42 2730692.876 2705886.78 12407016.58 3720204.266 2447941.953 7302632.136 6524213.666 4161058.661 3728662.547 4074273.179 3763682.01 4101406.818 4615126.571 4437082.276 2609421.443 5513526.28 4178454.951 6257840.85 4087323.488 7380624.269 3866783.777 3437947.907 5172805.032 4710448.846 8237682.751 14044400.08 10382028.4 0 0 0 2040141.072 1527433.328 0 3896327.54 3996360.081 3438478.903 2518955.423 2691235.443 2792663.777 3594773.3 3651968.6 3249570.423 2177746.119 2489575.795 2750144.575 4689956.361 4093202.494 14770739.55 18729312.67 23154802.32 3633374.761 3738083.366 5196153.851 4221490.197 4208890.693 4111349.191 3624210.473 2832474.481 4720459.262 3819225.198 4240446.303 3783486.186 2840915.031 4230421.72 3546136.424 2877828.998 5177078.679 3820889.336 3547285.537 3666208.588 4154380.038 5011261.008 1310768.113 2090426.383 1474524.793 4104457.887 C07474;C11071;C18619 Pilocarpine;Aminocarb;Matacil;4-Dimethylamino-L-phenylalanine M+H;M+H;M+H Multiple InChIKey=QCHFTSOMWOSFHM-WPRPVWTQSA-N;NA;NA 209.128 55.8 3;3;3 209.1384_31 0 692627.9097 2328966.687 1939857.285 0 0 2010648.485 2294650.96 3030716.548 1548473.676 8830334.971 2181194.443 1905156.918 1760723.775 1731420.939 2165513.528 4176339.894 2929026.441 0 1577721.261 2569392.694 4087062.82 0 3053662.941 0 0 2609980.787 3218828.467 3623230.33 3994749.326 2528334.47 4871958.979 0 2208991.081 0 3962021.191 0 1041322.463 4680383.044 3044233.195 3050701.131 2748360.591 0 1899805.595 0 3020904.142 2141608.787 2058495.414 3221883.68 0 2094767.702 2320929.766 0 0 2103520.714 3413550.86 25996.75582 0 0 3691542.53 2357043.54 1765654.548 2939277.687 2306518.177 1873581.694 2436127.85 3469900.288 6145766.916 5351645.149 2824561.437 1555474.834 2682847.858 0 0 2601292.206 3924504.67 4170279.752 2021048.023 7255200.083 4227683.821 1975362.257 4367810.183 2054592.169 4002823.714 2693549.691 0 0 6323321.809 1201538.088 3489822.339 1199046.632 7741815.793 0 0 2385769.803 2622439.87 0 0 1553428.106 1513701.815 0 0 2875774.596 1385335.019 7058839.325 4804693.643 2709866.845 2401218.31 4602815.011 1800907.116 1712270.053 1011927.101 3770678.138 3794306.551 4088829.268 2529830.616 1560414.42 7342834.063 4093497.556 3597508.989 0 0 2544615.977 6276527.979 2454707.083 886320.6877 3424492.56 4260935.636 4675784.816 0 5628444.059 3955715.947 3879272.388 4915018.51 3101311.058 2105245.535 666251.789 5273804.428 4726299.774 4472063.217 0 0 1590385.095 1616487.385 0 987288.7398 2394185.997 2909262.039 0 2165185.269 3108385.709 2068029.491 1981103.947 1831345.378 4395357.118 1530796.918 121050.3067 2423864.119 7594690.15 3735693.675 5193779.586 4549944.363 0 0 0 2634749.28 6797246.802 0 0 2479244.319 2933941.996 3615923.26 5258772.632 3310429.841 4522692.626 5141001.116 2214652.933 2946632.079 1874459.468 3583436.107 1688560.616 1940590.248 2880933.972 2328965.739 1524174.638 0 2553282.182 2109306.81 2007331.055 3219005.899 0 C01930;C02581;C10916;C19477 L-Lysinamide;Propanoylagmatine;Propionylagmatine;2-Dimethylamino-56-dimethylpyrimidin-4-ol;2-(Dimethylamino)-56-dimethyl-1H-pyrimidin-4-one;N-Nitrosoanabasine;3-(1-Nitroso-2-piperidinyl)-pyridine M+ACN+Na;M+Na;M+ACN+H;M+NH4 Multiple NA;NA;NA;InChIKey=BXYPVKMROLGXJI-UHFFFAOYSA-N 209.1384 31 4;4;4;4 209.1536_20.1 1102302.86 2068131.863 1304528.029 1703859.358 4459929.734 4375489.465 562888.3198 478643.9588 771113.8988 476555.0746 2114639.872 2836563.975 1819349.524 546750.4232 577168.5917 562356.7545 561679.9155 485353.9816 497739.9881 573004.4484 470679.869 0 697039.7987 388547.5918 4236885.689 4163098.086 740518.7874 520464.9128 0 406018.2684 1005999.496 537521.2189 629351.9398 374777.711 706812.5364 1101588.828 1741499.598 6448303.02 771179.9993 432411.3991 520629.1512 11875110.32 3515892.884 1212305.769 4190536.211 4224338.574 840662.973 1155892.453 1936605.621 3677207.332 3127340.361 823113.8224 2222950.771 2547837.43 6637583.953 2198949.898 1687909.772 953663.8079 654994.688 851814.4068 653847.7302 895636.645 1664123.525 2741416.822 2153010.316 1476700.565 1439175.94 1366968.588 1985190.289 1554007.96 1085026.254 1018819.31 2231811.344 2582741.633 990604.6795 918884.0423 0 8301566.362 710453.1828 495059.5204 1736754.803 2012169.676 660954.3785 3879421.253 502932.2026 0 672290.3863 911497.6946 1192385.162 2090923.516 567453.7194 338994.0988 3202652.947 1798297.045 1905614.475 1329432.546 4613965.183 4381550.249 4697683.897 2189905.622 2589308.244 1411063.243 698947.1211 477977.3559 2232546.871 3161731.185 644742.4795 2374401.831 943234.8542 672936.7518 3429992.651 749535.4785 919892.452 654887.3589 486487.7752 0 1002441.604 4094440.651 566123.2959 723784.9718 2092420.475 1139472.101 2265398.199 4726138.692 891094.255 5929671.929 680523.6185 936332.1493 699638.5473 1957426.285 628918.2638 847663.8425 456671.9203 3633147.792 906757.336 0 1870032.857 546979.9704 782754.3124 1057873.907 1682314.285 1666729.13 2751827.734 2687815.671 5513063.559 4154433.736 2332564.945 1846694.569 1024272.88 1288686.861 895827.1436 667470.7194 538648.9962 1472503.64 677903.5636 874167.1273 447396.4133 831802.8572 837478.7605 796136.9099 604673.3363 791232.074 879356.2965 3005203.055 497142.5864 5308793.526 316299.3295 1138738.724 1035937.835 877945.7395 535257.8271 229810.2838 2602760.022 1604670.358 1514589.132 4518914.979 4123146.66 1123410.417 572235.7347 580723.3782 815135.5111 3610723.93 5000297.818 343999.0846 1289460.359 1198569.528 1541619.888 1418840.681 1640594.254 5371432.251 4962594.323 C14236 4-Heptyloxyphenol;p-n-Heptyloxyphenol M+H Unique NA 209.1536 20.1 3 209.1537_109.8 1147854.188 636924.5069 726331.8228 739326.3892 694369.9232 770764.9138 1125616.713 928148.3162 932023.27 649137.4358 619136.3531 1023246.542 637166.2792 664031.1711 744641.8293 625030.474 489179.7793 1089197.627 965320.8794 902004.6823 748370.6542 0 911394.4813 738005.9012 744648.9328 465476.7017 888679.0425 559291.2257 0 832745.4011 924229.7267 603478.739 710807.6527 918330.7856 856331.0175 965168.4081 894375.7878 1037699.861 801229.7529 1009528.688 753798.2279 907813.0539 966896.0783 1051176.45 846466.5531 366807.1959 566967.5614 981319.4611 1409031.503 545210.4738 600509.2673 1068472.215 827782.8896 918584.2264 1205486.491 1209006.929 1003807.276 1113742.033 989174.5971 1064521.33 865869.8997 1145526.791 805840.8421 958267.8928 896242.4785 1066738.631 927499.1888 906490.967 833238.1916 836523.7428 819771.9008 1014137.636 1001048.343 934092.4569 836474.7634 647901.2872 1036819.379 1081361.3 799082.4025 906267.1634 730265.3 615613.1498 784089.7068 580859.2403 513738.8978 1280973.191 431623.3571 598873.2845 729478.0547 225894.5846 658503.7143 705263.2924 503181.5174 546547.9327 1242856.686 746587.9467 816799.7104 1116911.475 1029716.946 1033806.369 998613.5714 702339.4113 616239.9172 630442.5081 970639.831 502296.4521 572942.4285 707801.3143 1053850.691 1203086.809 773051.9578 673063.3419 1187591.158 974512.269 770110.6577 882651.0961 608094.357 829077.3847 785818.2369 749338.2783 813021.366 624469.322 822087.1095 440873.375 964006.0005 769077.1368 981427.5475 725352.4201 620344.929 1281626.601 835399.0102 900196.0926 1018373.918 471624.9398 788093.4154 689596.3053 526024.4568 1130982.611 794385.9691 875710.5378 581358.4822 711613.7129 745849.25 811557.2466 953468.5536 753073.1087 948960.0825 919030.9666 906442.4215 930883.1046 774795.0149 979043.3657 602500.9953 790241.9673 772441.5725 630547.5868 791637.8892 1128205.785 959713.5393 710021.4091 1036953.083 418390.606 921171.5204 1176608.583 976471.4877 654356.6812 897158.336 548991.9319 819781.2656 992105.5066 731739.6811 915952.9761 832434.4615 653309.6442 973343.3832 504094.8152 698079.7546 496459.5166 852812.09 809670.4914 971039.6722 801116.3097 875691.59 741613.0836 636105.2609 522376.4569 771825.6684 849404.3422 843102.2273 800240.6547 835132.5807 C14236 4-Heptyloxyphenol;p-n-Heptyloxyphenol M+H Unique NA 209.1537 109.8 3 209.1901_13.5 125345.9728 128471.7525 0 0 0 0 86846.97345 0 124295.5429 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76717.89044 0 1370607.882 0 0 0 1134620.627 0 0 0 71425.50797 0 0 0 247868.746 0 0 0 0 221955.0838 216195.4566 238405.9334 0 0 0 169648.8414 0 0 554926.9194 244184.8873 287765.4727 267645.0196 262989.0696 224490.7179 181733.9154 237483.5981 227096.5312 180787.7301 238027.2126 0 1697739.078 251246.2561 213427.2169 221850.6375 0 0 0 1720536.894 0 150824.3729 0 0 139788.4227 0 0 193784.7224 166723.658 0 215424.0339 0 0 0 0 0 100847.4775 0 53761.88805 92497.34981 88962.8762 1937335.098 0 1915284.595 0 0 102188.2752 0 0 0 0 0 0 0 0 94271.7446 0 0 94201.14534 0 0 0 132333.5717 0 0 0 0 0 0 0 0 0 0 0 459132.849 0 0 0 0 121874.8794 99284.2922 116763.4928 335977.7884 0 0 0 0 0 121806.8236 61670.7155 0 0 0 1517215.785 0 0 0 0 0 0 0 0 0 0 212561.4637 0 0 0 0 0 0 0 0 0 159755.8566 233637.2294 0 0 0 0 261556.8668 0 0 0 275259.5658 343541.8255 239632.0883 0 C02483;C13790;C14152;C15789;C15795;C15797;C15883 gamma-Tocopherol;2S-Hydroxytetradecanoic acid;2S-Hydroxytetradecanoate;beta-Tocopherol;6-Oxocampestanol;22alpha-Hydroxy-campesterol;(22S)-22-Hydroxy-campesterol;22alpha-Hydroxy-5alpha-campestan-3-one;(22S24R)-22-Hydroxy-5alpha-ergostan-3-one;23-Dimethyl-5-phytylquinol;23-Dimethyl-5-phytyl-14-hydroquinone;23-Dimethyl-6-phytylbenzene-14-diol M+2H;M+H-2H2O;M+2H;M+2H;M+2H;M+2H;M+2H Multiple NA;NA;InChIKey=WGVKWNUPNGFDFJ-DQCZWYHMSA-N;NA;NA;NA;NA 209.1901 13.5 4;4;4;4;4;4;4 209.5835_109.6 0 0 0 0 18281697.14 19755790.65 0 4384155.275 4960915.896 11676664.39 9519962.401 5460384.596 7494726.181 8388080.142 3945491.971 13762781.56 5625445.443 3325712.765 4252220.257 3744446.176 9181086.229 29134413.58 4831536.123 5658981.756 32057860.74 32652754.86 4277865.871 7412810.645 11812463.34 6930501.698 7087985.794 6844939.651 14713114.77 7444196.322 12491039.17 12464525.58 11557383.04 11653844.32 4850658.478 6683919.011 6544154.573 26587811.97 31023368.18 17655241.06 52853929.93 52347182.48 3223314.987 3416428.11 3575530.639 5257910.773 4512580.572 4535826.084 5115234.799 4684911.996 6546675.379 5879758.246 5325039.176 7174981.778 6090497.549 5949161.521 0 7350943.89 9140068.669 6529751.486 11592127.31 5011919.571 6012764.114 11672406.78 9764363.51 9095882.186 7959872.819 11975136.63 8640283.941 8411605.781 9804462.536 18833411.48 10202582.47 6986071.453 10353561.7 12790835.39 9170626.617 11345348.15 20283097.96 26016944.11 12928618.01 23603476.2 14352006.49 11441494.46 12179760.62 39422139.19 11724678.48 18593728.1 56417164.49 57495017.99 8356139.463 8122711.463 5223375.766 0 0 0 0 0 14838219.69 0 9043407.721 2648054.439 2845664.506 4504309.875 8184784.285 6324418.604 10943542.13 1739636.16 43608872.31 13584443.64 1333847.144 4934149.333 2361169.81 7456752.294 11949887.3 6452657.205 0 0 9709576.798 5621909.531 28555611.18 40287196.05 6433422.268 20357400.4 44030658.6 37807820.22 50361105.7 13778649.84 35206143.18 5767738.451 45570398.47 7879532.103 7871038.562 14110648.1 23205911.38 27212069 33299452.19 33949441.84 0 0 0 0 0 0 0 0 18800132.03 0 0 0 15214845.78 26022190.75 10683595.19 21364574.09 3662639.597 14918945.46 34870391.55 40238688.77 31604859.28 25147049.73 15868401.83 28174723.96 8288670.902 0 0 36995950.37 37137082.22 17536596.03 0 27664544.48 41802816.83 35825583.88 35519845.19 9753209.339 34831704.51 28626051.49 36183667.19 23447905.4 12052437.44 9134409.833 27411688.73 24650899.95 21535287.78 0 0 0 0 C06447 2-N6-N-Bis(23-dihydroxybenzoyl)-L-lysine amide M+2H Unique NA 209.5835 109.6 4 209.946_71.4 3738692.292 2633308.188 1471872.899 1049007.084 3546107.812 4018767.264 2180958.662 3329661.249 3282646.318 3112598.264 3281672.939 2247365.516 1990763.172 3620495.126 1528431.572 3010614.721 2519031.316 3782627.456 4341885.917 2140095.465 1143806.757 5464330.671 594757.9866 2465786.136 2347048.204 1794636.414 1492921.699 0 2282929.465 1665318.185 1749101.83 4559077.333 2126904.412 3381134.12 1231298.289 1362498.54 1693068.065 2851029.711 1597556.556 4054692.331 5562202.572 1894064.837 2428332.885 5465922.031 928312.7743 1173466.737 3512514.019 0 719580.1871 871095.8846 1841979.836 0 1246877.417 1385064.36 3668761.031 1063109.857 3538809.379 3218218.414 2608411.464 1846917.18 1367257.424 7227390.985 4108070.981 2645490.817 3206343.21 3953623.516 5936146.827 1113136.957 3659698.782 2608956.076 1342741.84 1599980.776 688251.9719 601911.3128 3561265.444 5476346.42 1447843.048 704809.3585 1371033.876 1061231.053 1680575.359 1782073.105 1566441.866 1875436.884 1269159.874 2042381.702 1326397.294 2449172.462 2022844.857 1891642.728 4571273.129 2975817.15 1717537.325 2700226.975 1117531.542 853401.8555 956351.335 1037818.847 1034109.087 983680.1762 1002084.233 912138.9556 5951937.679 4775770.446 3861309.765 2588143.358 2135246.598 2661120.31 3049747.235 3643418.107 1951516.619 839871.765 5244395.803 1572471.67 2942121.608 2606399.281 1602308.059 2530276.458 1136568.867 1577147.128 676700.3829 570156.5499 3726046.767 2340894.768 1886300.309 2815861.243 1139442.593 2985356.028 6684334.418 2464307.793 3322755.7 1774245.737 1097293.359 1839071.546 2928575.821 849355.3614 713231.0755 1510926.296 2916958.416 3017661.318 848959.9602 1514840.729 1110317.85 991994.1542 602468.4368 1297141.874 0 2155454.85 408653.9004 1129291.708 3104741.085 1810470.493 1534593.24 3662163.936 2795115.144 4589840.673 1610156.996 2514657.678 2139740.787 3786804.865 3833265.197 4470476.599 5391348.955 1753394.949 6193873.222 782761.7879 2258769.55 1392413.26 2340552.519 2284833.889 1427305.671 1648458.693 718181.0815 2063778.444 1357344.619 3267924.993 1318165.909 2023136.668 2965056.123 1069808.373 1354356.983 2747227.82 1756917.189 1793830.926 3653985.196 1075613.327 0 0 1234278.526 824200.7393 2060353.19 - - - - - 209.946 71.4 4 209.9695_79.4 873893.795 1175622.952 225964.9552 415111.261 689242.8273 68415.57164 680873.4478 281931.604 0 80256.28695 823656.5475 0 0 605426.4081 209380.6319 815009.2195 0 1830546.179 1556822.294 330551.2761 404569.4754 929867.3747 573832.6847 0 833473.25 615223.5617 0 684335.8978 0 1662913.518 414209.1722 0 587316.5665 239269.6988 421635.055 0 0 0 755157.1555 1044726.241 792502.317 0 543126.4774 534159.9706 679546.6166 837273.539 283979.2532 598334.0992 1123707.706 1016720.464 539036.2865 492692.3686 223290.9787 159844.789 0 273057.167 863616.9946 0 302257.9517 0 597391.4454 1590197.442 624262.1199 596779.7852 450894.6625 460618.1682 2519550.439 520002.934 2346809.271 374277.2214 346729.3066 411429.0844 199414.7907 246712.6463 0 0 0 419878.5712 482720.1632 404022.0684 407936.4415 520427.1866 757571.7608 695544.1184 503043.9295 504036.7108 0 987293.1763 603822.3273 846156.3025 508924.6956 1223632.125 266999.5869 410894.3546 491758.6094 517498.2801 1058509.595 1082730.694 671571.1885 370568.5151 0 0 1145456.248 0 0 503339.0073 931906.0404 865140.6345 628348.2741 0 0 0 1263458.965 1713633.827 0 0 0 567597.2938 0 0 0 0 0 561858.615 0 797113.4046 575402.8646 0 0 0 985953.631 0 0 557950.992 0 373342.109 309730.86 547806.4108 1179367.062 599123.1401 272908.9812 1011446.91 1250069.52 418804.8619 1540909.068 716510.1851 601604.7194 577697.4751 350822.2007 376592.0687 502003.3755 1246118.389 303272.993 370188.7041 0 432276.9565 609397.013 0 0 0 674479.6752 785922.991 0 0 0 0 0 355323.1444 360725.8251 451230.8006 0 0 0 473229.1732 0 0 0 421786.2998 570176.9134 555366.8315 1034813.113 0 0 478770.2009 605418.7909 471525.7378 750991.1538 502988.2795 513343.2687 709052.743 659033.832 - - - - - 209.9695 79.4 4 209.9875_211.8 454073.8187 0 0 0 0 0 408873.6178 712876.9533 860716.9024 640906.8107 527715.0936 0 527082.7265 517662.0676 721396.6655 346507.3594 566667.7897 456533.2461 0 566746.2197 658959.0344 574560.1947 774645.1994 437172.7455 0 447364.9215 633957.9629 529758.1361 584775.1408 671157.7676 847963.5663 296456.4806 519605.3748 511378.6101 546309.4034 0 431773.0573 419650.0909 1459484.542 452357.1463 348091.6727 359170.5475 787440.3471 648474.044 0 0 356048.7925 0 505083.7011 187568.472 399627.014 607983.7069 659435.7307 602808.5586 503214.3226 695409.7347 653584.563 644943.2708 355141.2137 631521.1395 776504.8069 299616.1762 441597.3005 1553412.888 660680.1404 917734.7985 823748.0736 597252.7322 734449.3257 394747.0651 767053.5977 796166.7354 668863.0854 902906.6717 721450.6117 449977.8971 439896.8156 869129.2695 530820.2252 415186.6787 535766.6259 716987.2647 472103.7966 264176.9106 683352.9895 0 468545.5005 1085009.927 863263.0507 437052.1666 728709.7629 424113.2309 259540.0504 429958.0091 269454.1505 385720.4092 299504.5712 867836.6968 334197.9673 647128.9329 863241.8117 1028519.37 754625.1064 658851.3516 681249.6545 637607.9364 1154014.525 651702.2354 902764.7826 509258.1554 0 0 0 650476.4336 954638.269 731449.6108 970440.2338 537835.6802 394771.8721 635002.1715 805174.1278 702778.0477 388394.4429 714578.8683 286104.9543 300817.66 347989.6699 344823.8592 262796.2193 645355.6385 286575.8067 405491.3619 475938.6317 346356.0015 156757.53 937405.6881 412264.7652 546530.8131 302238.1455 678557.5592 266268.3703 451410.7018 554260.0158 759944.1087 787840.6814 673128.361 441461.225 492283.5957 747999.6046 1011273.735 245728.6015 1672086.947 904813.1621 902880.9413 704062.821 301085.8448 664763.115 484231.6942 391051.039 823181.2486 567442.1068 654993.0764 0 609100.9392 0 525314.7298 429501.5604 662552.0387 849296.9332 616351.1835 581780.6658 585799.887 458561.4213 395023.5739 465013.7939 347037.7068 499658.7572 715285.1798 244296.47 539489.2561 269327.8566 272930.8975 402626.4886 309502.6139 372217.9846 593330.2487 538553.4287 759651.8131 752838.9892 665307.7877 702915.0129 - - - - - 209.9875 211.8 4 209.9965_71.2 2255137.932 1443845.872 528921.9888 588410.8252 0 0 0 0 0 0 0 1142915.731 5168781.772 0 0 0 0 0 0 103040.6176 0 0 231157.5745 0 131593.4658 0 0 0 99018.95439 0 0 0 0 0 0 0 393220.7055 909850.4887 0 1740322.799 0 0 0 0 1032528.83 0 465282.6338 503287.2216 1431264.698 928448.9316 432727.1902 1847302.063 0 0 0 0 0 0 0 321379.5903 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2252464.424 2334189.191 0 0 0 0 0 0 0 0 0 0 0 0 0 376382.8936 1823087.997 795699.4012 480881.6624 235393.7496 158622.2212 0 0 52853.60918 0 1621335.68 0 2799917.149 0 0 7104456.368 0 0 0 5877425.986 0 0 0 0 0 0 0 0 0 330847.079 2878656.617 0 0 0 0 824190.3594 0 0 422564.5235 0 0 0 0 0 0 0 0 0 1327681.89 126332.0314 456511.4088 527734.9854 189852.6546 1096529.607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 653610.3981 0 1808312.011 0 0 0 3142955.638 0 0 170770.2113 157433.2264 553741.0484 1995109.009 - - - - - 209.9965 71.2 4 210.0014_190.2 0 381942.7914 218896.9626 244061.6155 4954334.303 5275341.4 1038151.01 1744346.204 2191610.919 3042528.3 3633410.373 2423482.728 2085324.386 2563715.233 1311890.364 2187266.084 1745224.056 1137066.984 1922973.298 2190625.739 2860134.263 3226273.552 3751615.757 2390454.366 3770893.595 4111531.126 1630057.462 1978458.841 1934816.179 1461629.727 1763957.786 2008665.869 1582117.75 1548033.278 2369766.142 2254077.466 1751794.973 1816980.191 1398753.653 2553319.697 1555288.856 1683008.378 1569911.819 1786698.126 2984672.389 3305375.234 251792.6108 99213.62159 0 1654836.549 6043892.108 5990797.291 2459889.553 2666431.343 2772834.506 1382632.166 2008059.354 1426098.168 1755000.835 2179084.861 1178588.362 2164157.828 5010171.61 1453208.972 2416593.591 1002017.621 994599.3326 1841433.59 969287.2183 1203970.058 1249769.224 1121127.288 1234697.809 1265997.436 1615971.207 1803539.349 1032992.388 585762.8498 906829.7372 1038292.345 723458.6815 989764.2682 1822603.889 1269921.414 1159317.686 1103714.446 1042057.155 992335.3152 1622072.225 2302489.464 1364972.744 1429518.113 2770830.551 2755576.484 2652913.342 2853666.797 835576.6834 662357.4506 1282817.291 1599708.827 1608054.488 1957079.616 2127474.035 402672.5342 1735016.668 2752062.585 1852423.904 1926896.037 2970832.011 1486604.298 1645595.672 1477908.156 2987866.357 1913403.781 907361.9572 1260667.421 887713.9214 2943808.971 2532252.903 2223464.676 1156742.499 1176693.787 3107940.725 1899928.925 3596463.304 1829319.534 2029402.882 1965832.929 1467181.216 2114128.433 2512726.666 780156.1811 1732296.094 1187798.55 2774429.952 1937826.803 1484040.322 2080968.256 2844902.63 3240319.196 3249610.657 2260011.588 174491.0913 631032.9459 180346.7255 974423.592 528675.0169 677953.2573 1122259.32 1309151.728 2337114.667 903028.3298 1426959.325 1421703.076 2970111.996 2589183.676 2009248.273 2089830.645 1518087.895 1373397.961 2220568.923 2110038.529 607281.7376 1079936.406 1481856.573 2922673.163 2455262.588 1127284.634 1131116.602 1759863.188 2093526.151 2397678.101 1831247.4 1907942.004 2483213.413 3497057.296 2699941.69 2716098.274 2807255.574 3711682.853 2780891.458 2927701.792 2347262.531 2020353.024 1474805.885 2626714.42 2579120.894 0 0 1295051.456 894422.9764 - - - - - 210.0014 190.2 4 210.015_78 2694985.341 6171577.729 4015774.259 3897026.415 1630696.13 1399000.69 1397812.916 1026981.215 1401831.138 2631719.964 772071.6521 1371336.428 2231943.934 1534215.399 660040.7864 0 0 463788.1404 679063.409 1242331.631 677331.3603 1050650.601 1080326.71 1807625.562 1419331.469 1496464.179 1387435.58 598242.7988 1289177.931 0 1003176.124 808734.6873 5715959.909 1642752.984 1242646.45 1291824.522 7988356.376 3307982.112 2003319.707 3479052.2 4430213.97 2598292.664 550561.3 1463495.063 1988125.247 1448731.792 6686255.199 6238134.655 9608959.349 7240856.559 5279797.666 4998701.169 727044.8502 797355.9149 912432.7909 0 418810.42 2046425.323 971890.4183 2699758.364 539220.0486 1591341.163 3197100.824 2146219.941 2246396.075 2926937.095 331930.2359 2451061.297 3549563.914 2951600.016 1388630.759 2652099.084 1023534.629 729924.1893 1524834.968 1410629.928 0 2057552.281 2056006.433 1469373.373 2994592.281 3620805.758 3906707.748 1478083.253 1765400.688 2131985.945 3042010.944 1772659.191 1798297.502 2158680.794 880051.5293 481752.7664 1842714.095 1554815.3 7286976.047 7340626.146 10266113.08 8276028.225 6600505.185 6506307.478 922973.3211 932492.1904 884330.9026 523416.5953 2848660.327 2332900.684 2568567.262 1628929.399 2274345.855 971101.0444 3513369.079 403623.4361 3425688.873 1519620.007 2021400.186 1203659.414 1882771.341 1176922.769 1341767.179 2336473.147 541893.0417 1319153.322 0 1949200.875 2455072.937 113174.8818 2282927.742 784823.85 1207046.109 2834941.736 1780358.297 1821199.691 2233831.798 2727390.328 1521546.146 3100410.3 1460197.485 1978343.533 2815258.296 1291444.634 1785761.855 1654336.756 6967194.753 7285640.451 9744400.252 7380085.022 6128958.355 6083390.401 1132894.973 841051.035 750320.9663 564154.0015 1120443.955 2414566.293 1645776.178 1426633.008 1420187.021 0 895246.1623 0 3682302.091 1448756.356 978319.1592 0 0 761882.8365 973027.6977 1357415.384 1534434.607 1956264.342 1343581.991 1130020.053 1590487.375 0 1494726.665 1205897.037 1198598.091 1452368.971 2406119.791 995536.2453 2383473.462 1962586.486 2502651.971 2192502.096 2278474.675 1832612.215 1875666.859 6891236.541 6621661.507 8606712.008 6719627.261 C00971;C02803;C03287;C03734;C03757;C05653;C05765;C06052;C06329;C08735;C15769;C16391;C18851;C18854 4-Pyridoxolactone;4-Pyridoxic acid lactone;4-Nitroacetophenone;p-Nitroacetophenone;L-Glutamyl 5-phosphate;L-Glutamate 5-phosphate;alpha-D-Glutamyl phosphate;34-Dihydroxymandelonitrile;Formylanthranilate;N-Formylanthranilate;2-(Formylamino)-benzoic acid;L-Glutamyl 1-phosphate;alpha-L-Glutamyl phosphate;5-Pyridoxolactone;2-Chloromaleylacetate;2-Chloro-4-hydroxy-6-amino-135-triazine;HBOA;2-Hydroxy-14-benzoxazin-3-one;Trinitrotoluene;246-Trinitrotoluene;Flucarbazone-sodium;Flupropanate M+2Na-H;M+2Na-H;M+H-H2O;M+H-H2O;M+2Na-H;M+2Na-H;M+H-H2O;M+2Na-H;M+NH4;M+ACN+Na;M+2Na-H;M+H-H2O;M+2H;M+ACN+Na Multiple InChIKey=HHPDVQLBYQFYFA-UHFFFAOYSA-N;NA;InChIKey=PJRXVIJAERNUIP-VKHMYHEASA-N;NA;NA;InChIKey=LLLPDUXGHXIXIW-UHFFFAOYSA-N;NA;InChIKey=PPAXBSPBIWBREI-UHFFFAOYSA-N;NA;NA;InChIKey=VMQBFYRBJKDACN-UHFFFAOYSA-N;NA;NA;NA 210.015 78 4;4;4;4;4;4;4;4;4;4;4;4;4;4 210.051_51.6 6099125.621 5051817.017 5619501.745 3737867.114 1235693.207 1286967.966 2212371.626 1256021.156 0 5334058.924 637646.7626 2976070.851 3874703.772 5259446.949 3828739.57 5495937.346 6614663.023 1499623.612 1475770.259 2991297.555 6895898.96 2150705.731 7780344.591 2639734.314 1636643.839 1915994.664 5494828.412 1368428.575 3921552.19 6360563.086 2345589.875 8486067.353 7943301.885 6578722.817 3008198.745 10739546.2 10729754.82 6064235.727 848453.1832 1346308.143 964900.2629 4013716.586 4425142.341 2006776.556 1696660.237 467319.812 5003111.294 2723614.962 6977820.278 6349488.909 4378180.839 4165341.768 1563184.311 1354666.182 2766039.172 3596965.798 3248294.456 7635542.958 0 11186776.97 3276092.752 1319405.837 664097.3499 4571828.321 1394195.043 1580185.971 1805583.662 6048803.711 4285587.022 3362492.131 2180677.593 2394534.783 2320029.052 2080316.565 4173108.98 1872002.845 1067434.599 1772592.994 2642340.307 9386134.087 4639151.55 831736.5255 1977764.583 15457897.1 3324138.666 12455219.38 3320656.365 3840948.169 1864509.205 4504762.268 1806529.375 7977308.785 2273652.224 1945053.292 4266274.529 3606831.748 5864498.263 4511662.593 3773309.389 3302366.755 843705.9581 752298.1471 4882213.868 1077706.253 9765364.455 690736.5499 1176830.624 1603288.804 998681.1248 1398746.351 14677469.89 1079596.393 3166712.529 4459811.553 4672737.64 6917952.491 3885835.615 3971392.92 7598103.843 1225905.68 1480082.154 225454.7004 7229143.176 6189878.87 8382394.244 10090049.66 927043.4106 1751711.675 11142468.43 8045731.163 457277.0841 3916094.004 6884404.352 3474878.14 6952341.7 2017406.95 5165716.98 3979511.169 1438566.524 1662439.694 1365542.801 2077855.717 3513976.545 3342918.896 4593367.356 6907061.105 4757120.908 4356180.354 1449377.779 1217140.994 1491472.468 3198776.088 2223753.659 2976120.922 2029331.335 626367.9818 0 2014106.867 7232487.153 13236943.42 1562427.858 879343.0095 0 0 0 3225316.649 4102977.567 1365021.067 1190677.486 6866984.784 5986861.063 2213228.467 3103492.656 3476577.225 3735317.385 13403085.7 769551.2811 3362102.31 1384825.747 7063017.511 4025652.071 10415769.36 1334561.404 1216657.587 873000.0769 1636075.24 2502204.464 4837549.579 4570832.127 6713269.142 5851546.004 C17949 N-Acetyldemethylphosphinothricin;N-Adpt M+H Unique NA 210.051 51.6 3 210.0724_108.6 0 0 0 0 1326397.418 2274252.568 0 0 0 0 1421850.413 142086.039 2201129.94 1460741.433 0 1516423.925 0 1058500.367 558963.0982 0 1703445.712 228900.0491 1542334.758 886564.5189 2247972.686 1385944.816 0 1533268.091 1148505.198 1822916.422 1994755.044 0 2550084.461 1290641.741 0 1332170.472 1471889.361 1351661.626 938206.7629 1445375.321 1320698.953 1346683.077 2630797.373 807399.2394 2644195.223 2613894.946 0 0 0 0 444689.9041 381076.8833 795450.956 400515.6565 1270646.365 556107.568 977681.685 748890.2103 0 940451.3437 598616.4492 0 1742997.014 974691.1647 1385881.831 678672.0866 566180.5534 1371158.282 1427622.924 894220.0077 1043722.537 850646.8075 855534.0951 798623.8728 1333651.606 937182.61 0 970713.1982 0 1605558.646 1016445.097 1208580.505 1428307.733 1790944.287 0 7203164.42 1554410.588 1312707.788 861676.083 1433698.529 0 1352066.297 1627801.315 1478488.855 0 420411.7518 511017.2671 0 0 0 416866.8373 451147.8916 965779.3273 508821.9325 3331643.883 0 446935.7835 0 1074186.409 900845.7323 2370417.201 940759.9758 2534366.553 344602.1882 921401.1648 1251201.68 578911.7032 1143846.437 628589.19 1560865.061 401345.2426 388078.9453 886071.543 516770.919 3381673.072 1603021.818 760067.7314 1107650.193 3865356.751 4136699.104 1252381.059 671019.7579 2558605.202 1093868.679 3603230.614 1147848.653 903965.8674 760154.5422 785556.5153 0 1128483.896 1213816.545 0 0 0 0 0 0 182520.4765 287993.7266 1637650.176 0 0 0 709013.96 851605.5715 698757.4576 2823943.466 684087.8047 2595148.216 2316091.546 2258316.711 1981096.362 936070.4021 1401769.114 1025703.461 739804.203 249067.8116 129407.6204 2521462.576 2593001.045 2306385.006 674861.1744 1261403.132 3218485.17 2642818.983 302601.3592 1055594.224 2920204.657 814867.9246 3475087.154 1473627.772 659358.9186 667740.6166 2243533.479 429223.1346 1051370.496 0 0 0 70435.72036 C10305;C16978;C16989;C17778;C17809 Barbaloin;Aloin;Aloin A;Isoliquiritin;Liquiritin;Liquiritigenin-4-beta-glucoside;Isobarbaloin;Aloin B;Polygonimitin B M+2H;M+2H;M+2H;M+2H;M+2H Multiple NA;InChIKey=YNWXJFQOCHMPCK-FPYGCLRLNA-N;InChIKey=DEMKZLAVQYISIA-UHFFFAOYNA-N;NA;NA 210.0724 108.6 4;4;4;4;4 210.0755_55.5 768225.6005 761222.4595 482933.4789 0 6510479.922 5268247.145 781316.9518 697133.3941 2022915.551 1513090.026 1370841.306 962933.3093 936567.6207 1678695.357 878680.4783 1532406.435 1079298.639 1482735.5 1264540.998 1359767.769 1976185.335 2216642.454 2503028.31 2669502.564 4382515.284 4130299.215 919126.9503 1052273.416 1076004.889 682107.8793 1256408.832 2248317.355 1185956.555 1529366.381 1398224.92 1047832.081 2006264.597 1616103.903 1193440.426 1551361.054 1918857.869 1896605.97 1473569.463 1821481.795 3931085.864 3087745.618 814527.3676 1899726.929 971141.1526 3343191.426 2020550.852 1862955.616 4118711.87 3100875.758 1050011.728 1082970.797 1756948.508 963747.5027 1213476.916 1805905.286 1003449.767 1152461.04 1222342.871 1166956.875 1598902.255 1045621.765 1018470.863 916632.3348 1036985.443 1607685.212 1006591.901 1619707.947 4424155.736 3700026.28 1343133.191 1177996.767 1482670.587 1072967.62 1262656.592 1119409.714 1007791.582 1203526.77 1173862.026 1315085.306 1292038.504 1159427.135 1069724.812 904713.6418 1677935.062 2008088.043 2166084.969 1506831.21 6522534.602 6066941.737 1452812.911 1486394.548 0 0 569146.9851 617154.3983 3324326.865 3910231.654 2747402.008 914819.1678 1381757.014 1495899.632 1110577.15 2007084.842 849889.2982 1973646.683 1800320.621 832992.2173 1639249.048 916271.354 1056034.805 1045006.176 1078787.65 1054572.917 995107.1705 908043.5429 4690793.951 2925204.603 1554146.422 1396060.199 1234920.895 1125089.309 1144955.694 2236560.113 1442801.077 956018.8636 2259227.502 1402695.139 938719.6933 1883768.99 2354596.747 1227249.478 1696771.891 1251271.47 1623404.676 3145696.956 6081549.471 5140128.68 823048.9494 372250.0922 0 0 0 0 2783543.217 3509349.982 2360957.823 277429.493 1108664.858 655887.0758 1396132.525 866083.4486 932954.4735 1394679.605 604971.8655 412000.3609 912616.917 2941593.947 1193992.368 1801918.358 0 2781208.405 1047541.3 4540044.284 2901297.465 2122473.827 2318686.679 1017022.408 519455.2767 985218.8234 1937469.686 2974735.772 1861820.724 1282127.15 1508256.828 1008367.917 2473411.711 1297406.973 1558629.208 4003529.811 1926149.614 5664040.094 1861680.456 0 0 0 1025644.201 C03710;C05596;C16591 N-Benzyloxycarbonylglycine;N-CBZ-glycine;p-Hydroxyphenylacetylglycine;4-Hydroxyphenylacetylglycine;3-Carbamoyl-2-phenylpropionic acid M+H;M+H;M+H Multiple NA;InChIKey=CPPDWYIPKSSNNM-UHFFFAOYSA-N;InChIKey=AYRIVCKWIAUVOO-UHFFFAOYNA-N 210.0755 55.5 3;3;3 210.0792_60 1258607.065 0 1280481.511 941099.4633 4518682.769 4584256.371 1203458.876 1272997.486 2030315.457 2070649.397 2040468.409 1238194.935 1875787.165 2285637.514 1593707.72 2260560.842 1781890.336 1685537.576 1611247.929 1757431.837 2169547.017 2939350.886 2755047.864 2071865.47 4431247.426 4659388.808 1924860.665 1572994.477 2060293.451 1643351.821 1850365.592 2062591.529 2828342.001 2305715.285 2032498.388 2089943.032 2730674.509 2835571.945 1733909.652 2161691.062 2534749.193 3025424.195 3165485.842 2303387.475 4374517.991 5133124.745 691989.8117 553632.3965 533464.3453 3530765.991 2059364.015 2503227.942 3569732.931 3502670.091 1598082.13 1146498.182 1823996.786 1503362.335 2198847.541 1156022.864 1639937.303 2054881.157 2394470.602 1670897.238 1451964.09 1807514.31 1166267.185 2001351.099 1141955.314 1656529.636 2199298.586 2402501.32 3111649.976 3569335.122 1690796.907 2139537.147 1776773.121 1652314.404 1711068.737 1397425.473 1434433.371 1727391.025 3144165.337 4074282.164 1925560.163 1765918.052 2271571.182 2481503.285 2293534.428 3179378.253 2415343.501 2669589.259 5077731.445 4859008.817 1983128.327 2129863.407 1215981.03 613671.506 637961.9518 783279.3087 2686984.215 2678140.593 1442755.012 1521536.582 2233611.012 2367710.886 1806269.139 3289141.541 2172164.048 2321395.795 2861595.853 1566846.445 2315284.44 2070826.377 1437318.551 2404096.755 1406350.684 1969760.587 2116595.399 2072468.429 2459063.19 2442625.367 2115308.677 2189444.817 2503581.254 2396622.151 2199249.443 2496671.561 2425718.386 2508795.057 2241765.126 2241976.247 2821377.504 2053132.211 2673890.87 2278623.614 2251413.623 3234638.88 2620173.856 3618217.957 5623374.363 4643497.046 800208.9784 740642.8753 0 1637764.342 537649.6351 1128004.713 2000373.177 2065995.815 4097242.802 1305160.702 1945082.043 1576918.754 3273521.526 3308704.18 1850990.643 2034631.718 1468329.047 1534973.009 3670825.47 2666789.686 1748781.4 1853659.839 1267016.325 2368310.624 3187287.451 2097919.476 2384767.409 3295514.093 2446010.146 1622090.889 1468258.508 1939410.222 2916794.053 3075880.654 2667996.544 1762244.749 2887867.236 2571358.946 2495583.521 2310874.885 2662362.661 4928561.477 2998465.36 3262628.976 4492664.141 1069330.7 1398345.18 1510063.917 1113889.032 C14450;C15348;C17867;C19897 4-Chloroaniline;1-Amino-4-chlorobenzene;6-(Allylthio)purine;Cyclomorusin;Debromohymenialdisine;(Z)-Debromohymenialdisine;DBH M+2ACN+H;M+NH4;M+2H;M+H-2H2O Multiple NA;NA;InChIKey=GDQXJMLXEYSICD-UHFFFAOYNA-N;NA 210.0792 60 4;4;4;4 210.0833_106.3 0 0 0 0 0 910612.1297 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1046149.442 0 0 1579537.394 1524688.122 0 0 0 0 0 0 1684996.196 0 0 0 1961636.267 0 0 0 0 1421086.177 1208769.189 1192806.062 2646873.507 2553028.705 0 0 0 0 0 0 0 0 963424.9317 0 0 0 0 0 0 0 0 0 0 0 0 4931207.783 0 0 0 0 0 0 0 1180957.858 0 0 3040541.76 2306953.171 0 0 1238980.285 907770.6552 0 0 0 0 0 1466406.816 0 1293715.756 2450670.498 2664927.484 0 0 4901719.727 0 0 0 0 0 1659469.652 0 903985.9175 0 0 0 759734.477 446310.6898 1294790.707 0 5207698.754 1365129.223 0 292161.1501 133405.3705 655968.1846 1591047.212 686134.1645 0 0 987630.2147 457739.0984 3478678.355 5697527.067 619691.1747 2642825.731 4814706.108 4887806.666 7624791.864 1591178.637 4370759.006 420978.4972 6084998.606 778268.3189 655437.3824 1731269.15 2952815.891 4028794.82 4721398.914 4612928.133 0 0 0 0 0 0 0 0 2464030.998 0 0 0 1627485.661 4000719.294 988987.9659 2688401.27 80502.06757 1833003.194 5797118.462 6686439.627 4177401.543 3807989.469 1686105.621 4386921.607 856781.1883 0 0 5940933.038 5579624.205 2004362.06 0 4387303.945 6267762.101 4974935.226 5307596.781 859873.2947 4891757.945 4561053.754 5516210.215 3332641.629 1496565.575 624013.6465 4464284.995 3945766.846 3061297.656 0 0 0 0 C20234 5-Guanidino-3-methyl-2-oxopentanoate;5-Carbamimidamido-3-methyl-2-oxopentanoate M+Na Unique NA 210.0833 106.3 4 210.0965_47.2 5385086.689 6214307.664 3683995.939 3253486.029 2503084.508 3861723.962 1370050.428 1116543.394 5028181.448 2115490.994 4213252.541 4757091.379 4055539.302 1536209.679 2045192.711 5826468.58 3919552.682 2960356.047 2063708.473 3210927.527 1580145.521 2547728.979 2315421.358 3344997.49 3455510.622 1846464.869 3501214.458 1643296.944 1193061.592 2546103.866 3201041.13 1734644.599 4300875.35 4396782.019 1605583.495 5500201.507 5626616.677 4539805.378 2204267.046 3338649.834 3173704.943 5997406.674 2549632.697 3744002.854 3001560.335 2587593.368 2393820.975 2605859.155 3685369.424 4160299.219 4116936.754 5606628.017 1858680.011 1411136.125 1422275.903 2886010.221 4411464.082 2614854.005 2977416.283 5452018.931 986685.873 3225792.693 4662463.753 3043114.447 2715758.732 1406881.826 3404321.368 5570568.507 4487124.093 3290004.137 2956713.421 1356871.052 1538014.352 1916789.465 4594381.656 5042922.087 1849039.189 2977124.77 1040454.653 1776995.387 1372809.287 1831693.052 1871579.667 5171003.077 3341750.317 4967703.665 3026896.215 4053859.333 1538799.64 3906652.173 3502918.819 4978732.236 2132170.855 2589187.134 5216818.935 4094601.415 3269712.273 2462790.133 2634972.397 3414285.484 2581909.84 1407349.913 4532273.108 3630126.208 5837826.021 2253344.716 4527465.243 1792583.779 1684498.091 1917652.946 4301229.994 3618394.527 2556101.291 3595582.14 3848147.176 3599817.485 1022337.63 3735349.68 4328470.608 1409074.361 2055911.116 1449195.904 3245230.266 1740225.008 3265238.225 5360003.918 1595106.934 4120384.16 6907719.687 4042859.776 3552635.119 2765177.02 4827370.7 1989037.667 7297030.078 1978955.042 3340130.012 2807476.128 3190084.67 2863570.055 2861505.004 1854325.981 2217172.258 2595502.209 2573235.17 3187002.918 2605234.28 2679016.507 1456053.193 2346446.089 2390814.7 2043684.28 4644961.909 1792048.05 4095986.423 1513177.328 2709743.492 4799292.103 4896704.077 5071965.37 2034207.264 3144760.813 3163211.456 3063542.481 1370706.383 6439010.119 2683376.861 1406538.103 1350931.497 4219095.717 2025053.679 5099786.037 3310367.238 3461854.959 4548911.01 3991661.377 1267222.888 3764589.406 3613552.454 1759342.946 4225737.977 3894443.04 2839390.86 4650917.667 4054793.188 2473424.626 1843943.62 2441434.437 3026170.781 3325902.443 4492216.947 C00296;C01295;C05516;C12113;C16621;C17932 Quinate;Quinic acid;Kinic acid;Chinic acid;L-Quinic acid;L-Quinate;(-)-Quinic acid;2D-5-O-Methyl-23546-pentahydroxycyclohexanone;5D-5-O-Methyl-23546-pentahydroxycyclohexanone;D-5-O-Methyl-23546-pentahydroxycyclohexanone;5-Amino-4-imidazole carboxylate;4-Amino-5-imidazolecarboxylic acid;Valiolone;1-Methyl-4-nitroimidazole;Immepip M+NH4;M+NH4;M+2ACN+H;M+NH4;M+2ACN+H;M+2Na-H Multiple NA;NA;NA;NA;InChIKey=HSCOLDQJZRZQMV-UHFFFAOYSA-N;NA 210.0965 47.2 4;4;4;4;4;4 210.0971_279.3 2311953.666 0 0 0 1631220.1 777813.9906 1515940.516 1317710.414 629403.7479 1308534.13 1310929.049 1081127.761 1028040.182 1197557.461 1448039.696 0 1319254.452 1622284.812 1378379.783 1884021.763 1276720.002 1455731.089 1188813.622 1442732.585 1190372.965 1156823.87 0 1523009.054 1041437.148 1417359.73 1596365.369 972073.7465 1836131.432 1320186.27 1464101.631 1032693.308 1415522.294 0 1339349.51 1709072.335 1730780.695 1317074.848 1436804.176 1115406.201 1279112.067 1489084.066 0 0 0 0 0 0 1597805.267 1302276.046 1430853.657 1510662.598 1182618.571 1402266.457 1240630.605 1565457.563 1556871.632 1324964.401 1919813.794 1841336.004 1407995.368 1302700.882 1256365.106 1323219.742 1314275.179 1270491.958 1465876.056 1377442.949 1646807.95 1632460.184 1417256.434 1412000.861 1313361.782 1507880.278 1606606.448 1435382.052 983009.4808 2016472.076 1297306.884 1063601.536 1578789.618 0 1680550.886 1415869.699 1583622.125 1070390.766 1576900.515 1522579.242 1057576.303 1607928.75 1421145.451 0 0 1002203.984 922146.5359 1138130.828 1560124.632 1524810.464 1008432.805 1594312.17 1378153.178 1335154.94 1203610.898 1216344.217 1621505.029 1393855.422 1179352.455 1311421.579 1823783.679 1360356.49 1614034.679 1581494.539 1379701.364 1652977.359 1299210.988 1723391.585 1596392.104 1714416.969 1410906.251 1693715.668 1269504.876 1568493.777 1359712.197 1457278.107 1113748.272 1267529.057 1540352.714 1248947.492 1506733.001 1665928.319 750733.7642 1306797.805 1848388.385 1863710.25 1330036.672 1624809.237 1484878.011 1355424.098 1388040.706 1428623.922 1384881.983 1526713.31 1485057.711 1370765.796 1601665.668 1696947.083 1068700.036 1755822.055 1639133.001 1107617.153 1229836.99 1566607.271 1427809.092 927625.9934 1508900.458 1241861.393 1517465.726 1437393.965 926981.6446 400625.7476 1102867.477 1475188.632 1768173.793 1406340.999 1548657.661 1806565.626 1275691.915 1672009.901 1520609.69 1497086.537 1292794.066 1331910.239 1258863.28 1742935.08 1177250.685 1694353.468 1414798.998 1467938.603 1245423.005 1502568.294 1468547.564 1062216 1506861.618 0 1256282.936 0 0 C00296;C01295;C05516;C12113;C16621;C17932 Quinate;Quinic acid;Kinic acid;Chinic acid;L-Quinic acid;L-Quinate;(-)-Quinic acid;2D-5-O-Methyl-23546-pentahydroxycyclohexanone;5D-5-O-Methyl-23546-pentahydroxycyclohexanone;D-5-O-Methyl-23546-pentahydroxycyclohexanone;5-Amino-4-imidazole carboxylate;4-Amino-5-imidazolecarboxylic acid;Valiolone;1-Methyl-4-nitroimidazole;Immepip M+NH4;M+NH4;M+2ACN+H;M+NH4;M+2ACN+H;M+2Na-H Multiple NA;NA;NA;NA;InChIKey=HSCOLDQJZRZQMV-UHFFFAOYSA-N;NA 210.0971 279.3 4;4;4;4;4;4 210.1068_102.2 114153.6821 0 0 0 175317.04 686073.6651 0 404536.5572 0 0 492483.7265 0 0 580874.1803 615476.1142 0 811787.5562 361173.4203 685111.6118 463037.4981 542327.0014 807163.3584 480524.1268 612732.6566 970570.3843 935498.4686 697372.2004 839570.1468 365727.419 1120244.402 922525.4537 619770.1865 713182.4524 557819.0535 298619.7674 932201.5491 674174.5071 817494.2842 192966.2922 858075.8825 433393.6821 614848.1166 486167.4316 832149.3676 739836.9783 1191057.429 1075642.481 1153433.138 1370044.865 772878.9587 1505020.126 1332358.498 1125905.904 1142561.622 872300.9058 1180607.539 1082269.781 961428.8416 686117.187 851767.7789 1063348.541 527301.6419 738176.0261 653250.4332 0 0 0 357013.3092 315055.6738 0 0 0 465404.6408 365817.4686 394619.1186 403928.7754 0 450163.8316 464412.7517 564071.2345 558199.0142 462790.3699 531593.1903 393209.3228 456001.6075 0 0 367586.2388 433792.5487 272526.0742 380350.5544 422838.4441 675607.8986 677365.905 876049.956 835939.2633 564660.2864 653451.8072 891821.3424 947794.8737 688947.2296 644734.057 449539.1721 546250.5498 674991.5837 406308.1679 640506.0035 847805.4086 574850.1643 885142.3965 881864.8123 217358.0018 637855.3566 610216.2745 649682.1325 681361.5894 403409.9663 777647.7969 438842.4936 829508.4983 617516.1199 611890.791 651304.8235 405268.6393 456441.521 736052.0626 552661.8145 934043.5108 745931.1061 454253.2782 833824.1016 431537.1135 381507.4114 528341.0727 431631.2045 440211.592 420342.8098 411218.0032 281736.8209 605389.4606 1141246.812 752268.4063 1065943.383 787538.9162 1440798.088 988898.2723 507085.7043 661580.3548 432461.5613 892671.9264 407030.2984 722013.3137 391542.3371 573295.9122 702270.2143 281616.9939 678235.6976 708968.5499 901282.9781 521151.927 725988.2964 521257.5396 748642.594 607555.4985 0 600585.4725 737721.3683 711637.8873 744161.3159 619253.9037 837701.3943 871601.4141 607878.3827 717051.1357 236858.229 370412.569 479850.5627 640675.3157 871914.2208 969759.0188 989526.3043 501319.3391 836442.1056 473305.4056 404848.3106 654004.0643 756295.4737 800925.2461 822743.1083 982074.1691 707454.9042 C17820;C17852 Gomisin H;Biondinin E M+2H;M+2H Multiple NA;NA 210.1068 102.2 4;4 210.1068_21.9 612055.3648 0 0 0 585404.6235 297127.43 0 0 0 0 0 0 0 802859.665 805353.098 0 194582.1154 91142.98265 0 0 640332.5197 0 1470944.925 477937.5052 1503665.231 749160.6433 0 126949.7347 73922.54556 215263.6077 380932.2292 182336.9362 0 86394.15295 135461.1417 0 174218.769 161293.3021 204537.9336 159782.5388 451915.7471 230106.6921 278009.7253 237094.1514 1278930.667 1752874.964 0 82033.26065 80377.18207 247705.639 875538.0487 2154920.365 404233.7024 296527.5756 300411.4492 425817.692 483182.8841 157686.061 388355.588 262487.6943 319411.4961 340104.0218 319995.072 183153.3814 0 0 0 117806.0784 150265.6374 0 0 0 172954.1883 156860.8057 107964.1583 92527.79604 0 99001.40101 96156.96563 169160.7636 163786.2931 468707.0886 146492.8351 203368.1563 138160.3254 0 0 138017.778 132378.835 180478.8089 139620.5316 143675.7153 2022866.856 90621.13432 244653.3522 185064.2037 122811.5176 157898.4695 221227.7345 122335.7568 284643.0774 250661.5132 138786.1098 113404.4053 137014.1858 142417.8672 115623.66 238531.8465 708998.8767 119966.7815 2594537.215 275561.8526 279757.3901 158088.6346 176816.0854 256498.0262 147626.8047 213658.063 248711.9389 175393.0519 271098.0083 292673.6628 109536.0862 300560.1744 206603.9436 200512.5543 158552.2957 126547.1669 178718.042 251199.9583 237392.0766 310230.2091 441870.8826 187955.245 643566.5013 194084.7895 203037.8131 371220.1071 182979.8168 187427.4834 2301296.77 613187.3912 238522.6893 173344.5796 224024.3525 192540.6949 125683.7897 82846.46818 124435.5521 121418.1219 43393.00058 83747.11696 152088.9797 89963.90507 67427.56659 192255.1755 82052.40759 313677.0992 367416.3804 62075.89786 135309.6875 687238.3021 102436.0071 66953.91266 0 550707.3958 213883.5881 226794.0288 210066.9605 163345.3771 177396.183 381360.598 249859.4556 228978.8726 172983.6889 966499.352 111372.7203 243762.0976 2458183.478 149358.7811 264024.9828 390958.2435 458473.5127 2162882.833 230869.6357 206768.0775 188229.6522 253214.2011 159687.1336 122215.607 1012153.769 C17820;C17852 Gomisin H;Biondinin E M+2H;M+2H Multiple NA;NA 210.1068 21.9 4;4 210.112_12.6 847889.6557 897808.4482 0 0 19780227.67 17909559.58 2611772.034 0 0 0 0 0 0 0 0 9667654.704 0 458327.4465 0 0 0 0 0 0 13590337.82 13906396.57 5122580.967 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12209896.37 12414563.64 0 0 0 992541.2265 73958.71494 187175.7864 15794497.39 15208409.53 143852.0893 99441.80424 1478345.416 0 0 0 0 173919.1627 45823.1096 0 241931.5423 69441.19265 0 61933.51577 135496.7108 196974.2013 406457.7605 0 13757655.37 13588355.19 1116214.748 0 80802.08718 96863.58749 13378.14538 47924.18068 76731.30114 99099.4632 204363.689 102109.0547 117423.4866 0 73185.93961 77229.76473 96693.67097 0 153711.3231 49997.97735 19009557.49 18719336.94 184505.4009 218686.8367 399414.0623 1775637.811 252679.5411 222520.3405 14838728.02 13194579.83 228011.2582 188774.6332 232755.5451 261839.999 429381.9617 232528.5425 282779.1451 289384.3174 209844.356 248659.7875 293613.6633 288138.1469 149578.1855 245587.5521 205124.8452 141067.9326 302043.5613 94270.58162 14298802.72 14239255.73 303811.369 195756.8038 162830.7164 247851.5512 132537.591 203764.169 284097.3002 280565.3678 169647.4899 251888.715 296740.8079 343553.8951 347681.1233 222762.0748 154378.0512 260187.3667 238774.1267 249445.2566 20184867.68 20212755.51 177877.8399 664905.504 1093490.384 1775070.155 773182.7046 771560.233 5460531.17 5294849.203 811819.6658 774690.6397 779346.9178 791977.1874 779782.515 903729.9113 759888.5336 744869.3975 796343.9214 751188.8883 842812.6645 817869.855 791482.4002 742223.2725 0 770205.7819 879558.4932 5021141.176 5453003.281 741685.6943 762500.067 751863.0391 820060.1404 789930.9054 753732.0074 774427.4877 771249.9341 766360.7396 702874.2379 780886.6258 795194.9697 37905408.19 964645.1081 927082.7909 762685.0677 7678991.956 7753901.354 850745.4024 918787.2261 1303223.812 1433431.765 C01458;C12231;C14262;C14334 Tyr-OEt;Anhalamine;N-Demethylanhalidine;p-Lactophenetide;4-Ethoxylactanilide;Lactylphenetidin;Propoxur;Aprocarb;2-Isopropoxyphenyl N-methylcarbamate M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA 210.112 12.6 3;3;3;3 210.1572_48 0 0 0 0 0 762924.1732 0 396300.5985 352979.6457 449042.5141 535603.0761 659814.0864 693025.359 388446.6723 764814.4215 467912.5553 194541.9491 479068.2882 385343.3585 387390.767 840446.2197 245715.3863 0 278600.3232 344000.2456 0 1745648.287 23941.99716 322138.9934 0 763558.1009 0 445319.691 10958.61575 5577599.884 0 168548.9929 772326.1518 127607.5517 730673.6446 460991.4976 1581236.099 666670.0212 43188.71833 603698.9933 627616.4251 89276.79659 48561.72378 83181.67113 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 886014.5129 0 0 0 1495845.998 0 0 986863.8297 0 1182585.691 0 1078583.113 945738.1126 116122.5281 0 0 0 817660.9607 0 1966674.467 4393589.959 0 3804868.621 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148096.5019 687302.1725 0 0 0 2517178.176 0 0 520548.9362 0 0 0 1562166.962 945573.2524 0 353305.0375 0 0 0 34290.24486 1655360.991 0 60285.7222 1993102.243 2285306.399 954324.8678 0 5616324.384 0 0 0 0 1521449.327 0 0 0 0 0 0 0 0 25463.74623 0 0 0 0 0 682715.1792 0 375334.1282 0 0 0 0 0 1921530.195 257405.2589 274629.3223 0 0 0 0 0 0 0 0 0 0 0 474826.2048 795024.7269 0 0 1021451.517 0 323447.8217 0 0 0 841788.3363 2042382.935 232815.642 0 0 0 0 - - - - - 210.1572 48 4 210.1701_17.9 3292458.073 1504990.09 852657.2413 839589.7325 2001907.253 1717592.088 981532.853 1075171.041 0 879340.7664 1180167.246 679414.5883 1393199.362 659097.616 1001674.628 597894.6433 928963.5016 1028114.929 1002345.583 888411.4273 720696.5737 1547752.663 1279565.716 459119.165 1622608.649 1371130.412 556760.6451 1492996.204 0 0 2232668.952 3427431.951 705177.7285 2035467.648 0 0 847812.9279 1123997.032 725857.5081 0 826289.0244 1285973.562 1164598.037 1294918.911 1766580.149 2070589.786 448483.6587 361843.3565 525955.4376 691557.2445 732518.3551 724530.6596 929335.4485 0 857493.5752 983695.4962 954184.3584 845886.1565 0 629159.8218 0 708234.2626 0 839637.6248 846255.3133 762374.9563 6277702.56 1810480.454 696967.7216 588875.1163 703660.6936 578417.9686 629292.8099 756165.786 655651.9759 668592.3332 924156.5542 975841.5531 907849.457 895938.6114 901967.407 902996.9186 847089.9285 738603.7089 722616.089 770546.8481 0 1464735.754 652097.9826 2069393.072 599849.6949 668886.5885 0 930689.7875 911493.6377 0 712067.2253 631525.1825 661620.6941 939649.6218 0 647217.3719 643524.6592 649535.2413 688883.6414 573485.8858 2190481.978 697182.2725 710727.7701 1036365.776 908633.1589 883582.3537 899437.5878 796378.9532 895935.0295 3843629.864 797644.9708 566840.1648 711594.5022 3127298.595 736183.6699 594902.0702 0 2324029.213 550417.1785 700572.5197 698213.2113 911414.6023 816008.2288 782574.3655 900902.2799 685247.0843 664093.0882 0 558945.4665 682813.8054 622338.9062 684129.0076 0 2252218.248 629325.0461 923712.2844 848479.3145 1008057.947 1063401.002 364975.4952 358444.9037 445329.716 303426.6617 293195.5323 1462625.196 282466.4796 263204.5646 289625.8413 242151.536 324504.3711 351245.9745 370604.0006 1821033.355 2830739.063 0 655326.8207 521626.3775 1814311.064 0 1523648.683 1179985.74 0 291717.4326 2799719.472 1551245.884 4065737.511 1704448.52 319887.3826 2543630.442 2732634.718 2089997.092 274917.8418 1854874.12 598228.7402 273665.2637 0 0 571102.5618 379614.4148 347039.8087 326015.2478 0 0 306412.2429 0 C06733;C07166;C20560 8-apo-beta-Carotenol;Trientine;Triethylenetetramine;N1-(3-Aminopropyl)agmatine;N1-Aminopropylagmatine M+2H;M+ACN+Na;M+Na Multiple NA;NA;NA 210.1701 17.9 4;4;4 210.1965_10.3 0 0 0 0 0 0 0 0 0 0 0 0 0 404167.7059 254993.2428 0 0 0 817524.2658 146441.8863 256998.5523 795575.6979 66326.30324 77003.51051 182695.7754 181028.6686 146997.4214 219830.3624 211225.3361 223618.6336 314121.2016 234401.9994 188951.7726 294283.433 292480.577 366674.8548 565802.1707 725268.6611 840543.1123 428156.5236 580544.3301 445205.4158 235400.0567 365458.462 395055.4592 1592454.092 309886.8974 261649.1316 306713.8441 607856.2587 402128.6751 341303.82 394855.3055 466566.629 541611.2884 611811.7051 789507.415 581492.6876 1222804.175 624757.3969 360412.2365 459624.3979 483401.4462 1349186.737 2267451.633 704904.5775 717276.7319 493615.8296 310259.4737 281342.0732 358455.297 291940.8388 309751.7904 297937.7607 182671.2227 259868.5155 238520.5943 240669.9584 215204.0573 193153.2258 268407.5906 163560.938 237034.4412 210194.479 259078.734 2096487.515 570578.8968 160946.8592 137149.2607 218808.2821 191329.8626 211434.0297 255300.7665 218104.4378 55849.86783 119704.4763 176917.6338 194391.1052 232678.3766 157224.5247 152447.5567 271536.5661 523443.5055 599456.2671 433674.9349 300215.8641 337823.3593 665465.0413 448863.3905 610842.2572 566141.4906 404796.4551 680462.4077 637950.2907 381611.4925 433704.1726 714770.2213 722340.1714 461316.034 516938.6425 570040.0227 518798.8903 374931.7255 486739.768 309806.3471 1831722.907 359676.963 1961483.41 577684.6333 280741.4771 261161.1034 227376.9577 244813.0603 339733.2067 345715.4461 245729.8706 127962.5613 211862.7107 193430.4383 210930.7595 299288.0897 216319.3694 85390.92473 296871.8038 0 311410.9479 307361.0884 0 296554.1435 280376.6636 296174.2769 319644.75 320555.3267 340831.3561 411620.4143 318307.4202 326096.2236 342204.6465 352715.5267 320678.5897 339539.5339 360448.0025 379028.2633 805049.131 4001936.944 348416.1708 1139638.304 0 299360.6586 318646.5527 417451.7538 353229.2641 297747.419 348581.4409 300876.0941 298726.0979 307847.5637 688331.3263 319301.2683 264749.0939 263026.0631 0 324627.887 0 0 276646.9486 244093.41 0 0 0 0 C15788;C15798;C16251 6alpha-Hydroxycampestanol;6-Deoxocathasterone;3-epi-6-Deoxocathasterone M+2H;M+2H;M+2H Multiple NA;NA;NA 210.1965 10.3 4;4;4 210.4989_192.7 0 0 0 0 642294.0044 644453.5579 514744.4747 801350.715 481946.5573 0 810272.1145 523635.4791 949687.903 542214.8315 713529.1748 1224728.374 698069.8295 1053406.959 474975.5572 390947.5303 499318.6843 733741.4337 358477.9397 267391.6397 545085.2079 0 728987.6173 262068.1418 788055.7382 422785.596 961272.3304 1108000.085 726537.0537 788731.9529 592384.7254 955558.0604 388518.785 719710.8063 606315.2898 163897.8384 532783.3368 289157.3566 668442.4773 788649.4951 608410.141 1004534.723 0 0 0 0 523707.2274 617814.5265 455061.5023 561167.6649 717438.8502 0 1109366.523 0 502446.466 393201.6643 0 1829773.027 334424.2044 0 428989.9699 0 0 493539.1579 571506.8989 463570.063 0 1064390.27 0 413015.8694 0 500165.1736 0 0 0 0 443509.5338 564553.9583 743052.0493 426342.1173 510670.3972 413784.7681 578260.4659 505195.4019 539780.8153 412490.7678 0 401492.7628 404051.2364 582997.4194 553087.6446 613697.7728 0 0 0 0 293945.1456 367555.6567 0 616892.3527 291488.2656 777004.0246 1162677.484 0 0 568209.6215 298322.2618 381752.505 0 521164.567 629932.4352 622397.0296 0 680478.4525 477441.594 0 291298.189 561344.96 425900.4124 468146.337 628480.4544 288176.4059 1064290.33 864018.7085 0 309790.3791 0 0 630900.0979 219277.8963 414658.6347 570289.2689 0 0 607965.0801 505677.8263 0 506351.0041 985667.4913 0 0 0 0 0 515096.1947 306074.2932 0 706873.5029 414150.8745 612465.4398 0 0 0 412355.4721 290432.2785 0 0 0 0 0 0 0 0 276309.5534 457677.0628 0 0 0 512712.6803 953756.8626 0 0 0 0 0 0 0 828588.6077 709009.2926 1062053.852 0 0 784544.4737 0 0 543426.8087 0 - - - - - 210.4989 192.7 4 210.5824_106.7 0 0 0 0 1305820.75 1444478.658 0 0 0 1705070.221 0 0 0 0 0 918731.8717 0 0 0 0 0 618071.5371 0 0 1318835.077 1959477.336 0 0 0 0 3862912.128 0 1631201.624 0 4982286.362 0 4872377.269 1186423.627 0 0 0 1111902.393 1415432.892 1084285.487 2807557.971 2680290.765 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 815782.0925 7575355.289 0 0 0 1941374.828 1450889.433 826670.7369 0 1990664.727 0 0 0 0 2773083.493 1828867.055 2722681.236 1528610.302 2117577.797 1459294.229 0 1217275.092 3025955.453 2258021.538 1539887.411 2420400.744 4168640.173 3547073.272 1282333.87 0 0 0 0 0 263540.3306 231841.9682 1879839.434 0 1075090.152 1055230.391 545236.6288 512492.3373 905742.1031 451907.1302 1540823.29 862241.5893 6771116.208 1748876.048 285271.9182 581661.008 277892.1841 710869.9181 1753518.942 814576.0286 176380.6133 247603.3589 1267733.57 684009.5888 3876629.569 5736135.849 942606.1015 3027739.236 6038591.149 5520817.596 7846819.346 1909312.586 4901705.385 1018561.532 7227740.473 940242.2041 1030889.981 1852214.994 3259711.009 4139263.555 5143941.309 5238180.717 0 0 0 0 0 0 0 0 2589604.72 0 0 0 2099808.096 3718625.047 1358175.48 3148075.026 246364.3537 2172478.848 5286820.666 6413873.043 5033536.328 3773753.64 2142151.848 3929276.143 1061326.244 0 0 5424042.78 5549396.023 2750502.507 0 4027791.056 6597306.245 5092219.689 5203294.932 1246046.019 5082211.779 4639283.982 5449305.496 3529566.506 1566082.694 1056611.723 4315977.995 3794766.319 3129790.769 0 0 0 0 - - - - - 210.5824 106.7 4 210.818_103.5 0 0 0 0 0 0 431249.1091 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312266.8611 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195670.7746 0 316348.273 235562.6508 314413.331 186687.8061 0 487265.2877 0 0 0 163701.7695 283221.3485 0 0 0 0 194645.7928 193533.2011 147758.5637 242098.455 0 0 259506.1254 232214.4844 172257.08 0 125340.4684 288121.2309 0 0 244509.787 0 0 123891.9493 0 0 126841.6609 434551.733 0 0 0 0 0 0 0 0 188360.7258 177751.5784 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190869.8524 187513.2973 0 0 0 0 0 0 0 501503.7231 0 0 0 263636.5397 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164916.3798 177196.4247 0 435535.936 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183444.4472 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 210.818 103.5 4 210.888_55.1 14402179.93 9890951.919 10364977.41 11967369.68 21731875.72 19779908.46 14755994.02 16328358.66 20835343.91 18265703.61 19910732.75 19885559.07 16773028.5 19197984.13 19234681.86 19834839.31 15148772.66 15876296.84 21582420.07 18215620.53 17505773.22 21308255.1 16267091.16 18966049.77 19419710.03 19901471.13 17389358.28 21181394.36 18101872.47 20870521.1 18737573.68 16869946.79 15398372.25 18786107.45 19118851.19 21701384.3 21204610.3 20224354.43 16738522.95 17543450.2 15955161.85 17763242.01 19768413.16 18788471.08 19483898.49 22258033.76 11318050.52 11633897.51 10856858.87 11123812.99 12668831.53 12229142.94 15839125.32 15196125.65 16461384.2 19067735.54 16386975.97 16245132.19 18582388.42 20714844.35 20214983.24 20260747.56 21573989.94 23794455.44 19756281.94 19058793.98 16231223.67 20374182.81 19834803.58 20830383.16 19897993.89 17019804.74 13663471.79 13898149.79 16718765.52 20601686.41 18476849.61 19364181.68 18475436.97 20307228.52 16861154.09 21133716.22 18010296.65 18492206.99 20956739.32 19469896.47 18936620.8 18970760.27 18685795.71 19139273.06 19683261.89 19240708.3 17459093.4 17365624.48 10772693.06 10882476.47 9918156.109 10116771.59 10638971.96 10657335.38 13426323.91 14292676.69 19818078.39 20131507.82 17673605.65 18440103.98 17593496.56 19537921.91 24516130.78 24803545.92 16771576.79 17847128.63 19976595.53 19395611.69 15675883.58 20732406.1 17724246.57 19697273.36 17885546.97 18424838.48 13439952.9 14162903.38 20395742.15 20955537.68 18330849.32 17490893.5 19799318 17492324.06 20050386.43 19364063.62 19291645.44 20304914.47 19932224.18 17021869.71 20161103.44 19163720.96 20033173.56 17562762.78 23140595.74 20039604.59 17421347.25 16321624.88 13486488.37 10886037.61 9923970.792 11324127.83 10891393.34 10449344.66 13357524.52 13259220.86 20709485.35 16431782.32 15539564.12 17664289.78 18538855.2 18333191.18 20521509.43 18313929.26 17382088.28 19539411.41 20054578.51 22360357.71 20483836.86 19448675.9 21371218.77 20646280.02 18267148.01 12495837.07 13808491.99 20055983.84 19643604.09 21443452.6 14003497.63 19617887.55 20741160.88 24856437.05 19944827.01 17495044.5 25919759.02 18578707.62 20146537.62 19409914.26 19299491.51 19841689.44 18927279.07 16476107.2 15539694.56 15035772.17 12290940.09 10377070.4 14850801.23 C07165 Triclofos M+H-H2O Unique NA 210.888 55.1 4 210.9058_254.5 1915078.075 0 0 0 0 0 1510213.123 0 0 0 0 0 0 0 987642.1115 1705736.224 0 0 0 0 0 0 1198927.314 0 0 679598.1609 0 1470020.101 850736.5135 0 0 489058.4633 0 0 629153.5225 0 1136809.6 0 0 0 1193743.143 0 0 0 0 0 0 0 0 991759.801 997113.9284 0 1075743.096 1444865.175 920291.5518 1605750.405 1199334.854 1366273.677 1660153.347 977853.2927 1519231.466 0 0 0 1761174.347 1397149.21 1499703.092 1349801 776400.8381 683019.0819 1354544.475 532948.9426 1363580.376 1727802.949 856964.2521 1087972.38 0 1345750.171 952040.93 1271882.176 1232370.645 1165750.433 556209.4245 597957.0383 563848.8305 0 0 770420.1466 1295238.94 713823.9866 1304685.949 849177.9064 528992.61 494233.1588 1042210.307 1161436.412 816723.5421 1445842.16 1434682.647 1255514.842 1994515.008 2190425.719 0 999402.4706 1096509.143 713278.6999 0 0 0 762951.657 791299.742 1093091.595 193935.3622 490372.2762 1385362.785 1033476.112 1407606.761 727332.0686 839099.7761 424873.038 1645377.382 1370071.601 819654.9351 1244001.904 661973.1756 0 830096.5217 0 0 519892.5498 669010.9355 843974.8308 961005.898 793861.3318 0 847444.78 1236690.066 289755.4535 683280.0293 0 668992.7518 552051.2808 1057012.124 1479400.376 1717513.843 1704064.291 1532536.481 844544.1596 1600523.925 1031935.979 0 908193.5245 1079481.876 853354.6334 617023.7456 1001639.291 776565.703 0 1341417.44 1020631.194 913916.8051 651715.6648 0 0 0 0 274617.8186 1970076.769 1897002.34 466004.6396 543628.9641 1057749.08 1947934.925 534174.7314 803048.1708 357673.9007 876055.9508 1113663.163 857258.5661 911297.6767 643874.3905 1154173.842 934215.5589 0 0 886085.5981 944516.0394 1148676.792 1131561.219 472147.9914 1143584.721 C18460 Echlomezole;Etridiazole M+H-2H2O Unique NA 210.9058 254.5 4 210.9777_21 32271844.18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 817159.8219 1251889.268 934197.244 0 964853.6488 1592979.093 916331.1529 0 0 0 0 0 0 0 0 0 0 0 1439753.557 0 0 0 0 945278.8202 1026939.122 0 0 4060209.079 883445.5215 0 869805.8826 890345.0283 3674254.976 0 0 888944.2804 0 0 859455.2776 0 0 4288730.695 0 0 0 851019.8573 0 0 1080866.433 0 0 0 1664358.636 1096230.791 0 0 1112517.541 0 0 0 0 0 0 0 0 0 0 1153058.595 0 1067104.774 0 1112932.794 0 0 0 0 1141364.366 1098029.631 1107591.64 0 1221623.038 1164494.838 1172167.298 0 0 1178602.835 1108628.3 3101122.558 0 0 3105273.909 1077507.302 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 467875.5996 0 0 0 0 0 772962.7658 0 0 0 0 0 0 0 33586810.29 C18304;C18309 2-Chloro-5-methyl-cis-dienelactone;3-Chloro-2-methyldienelactone M+Na;M+Na Multiple NA;NA 210.9777 21 4;4 211.0105_107.8 1909038.616 980597.141 857592.6344 100870.8693 513166.5183 668075.5356 1802905.417 1353111.899 972367.7001 822530.2605 686636.8477 617525.3531 541298.9024 472806.6702 233796.0718 497738.074 1006449.94 488498.1917 534945.3703 1395322.036 653704.0865 946623.9441 986361.4053 640562.1014 385841.8598 381110.8451 563524.5482 498111.756 607845.7071 0 943736.3442 594311.1371 672482.8591 1344915.577 844097.5885 469235.7571 996733.2692 812525.8298 1037189.975 900588.2532 1128469.001 1277648.279 741501.8705 306036.9973 1139592.29 0 267737.5558 916728.1306 0 169373.5114 243275.3371 18561.62321 1497626.215 1268991.913 941967.3957 649978.4067 529368.7619 934675.841 1000093.25 952568.9438 1698200.45 1375664.798 1000235.578 1421408.102 1598113.697 1287887.358 1302771.36 942982.002 1079757.293 995445.8209 1064158.887 1357703.813 1205905.3 1438675.41 811547.4713 542361.734 515433.0384 367737.5151 237608.4653 235655.5985 193877.4464 252498.6856 317448.3462 333621.5927 596168.3431 360953.7818 642340.359 710344.2023 717099.2627 540407.8309 1110333.666 628932.4934 446273.297 232942.0361 130126.8661 0 440565.6613 359557.5489 367677.8921 0 1402853.334 1128598.548 1042925.507 874475.9672 695724.1105 797734.0168 779969.7078 687749.3903 595918.191 819524.6316 883322.7319 365865.7327 0 735650.2036 338818.4674 424752.6138 483019.7505 629587.5762 518827.4228 638346.6285 864069.682 1044939.168 829433.0893 699553.9946 1261485.603 1601034.682 601769.1865 1184099.525 243548.7034 921255.4836 581286.8078 400528.4021 986214.1651 680202.7339 1631578.93 643172.506 652266.4911 772982.1758 562250.8377 565740.0318 553214.4245 458190.0182 359482.7055 273508.2588 575512.349 507113.953 0 148494.1177 720353.4898 830438.0474 513789.3536 796627.2769 742676.6382 883515.7138 666744.0205 518579.6573 1009601.932 195117.7699 265886.9724 406923.1379 1621403.948 1145454.293 1174490.731 1649722.197 382081.8263 1150538.193 559838.7266 1172094.39 889638.753 1346999.773 512110.3516 224197.0238 425799.592 972413.1084 863524.6825 1046497.499 1173403.678 664732.0045 762319.704 434283.6321 1270234.281 449548.244 423499.417 342234.8381 544567.6583 677925.1338 493530.212 417544.2441 202445.9458 564950.8306 607818.2213 C18719 Dimethipin;23-dihydro-56-dimethyl-14-dithiine 1144-tetraoxide M+H Unique NA 211.0105 107.8 3 211.0106_270 543541.5713 476038.3849 818822.6457 0 1374364.308 800752.3785 1082555.311 602650.3951 885024.9658 621054.8669 639562.4014 1020391.459 454395.6788 1075485.034 633762.1316 561689.5849 516306.9677 616452.4008 583964.2987 571627.6401 863444.7265 683210.0308 497823.1017 786592.0504 1122298.844 328580.7562 954537.724 493972.9329 625626.4742 0 473495.2242 814773.3923 658354.8561 883975.1649 521345.3529 536430.848 634633.0708 592503.2186 1047433.419 1055950.169 592629.3505 629925.4448 598838.5753 462382.135 497888.4146 798856.2056 84654.99357 1905820.021 958112.7095 240833.7967 291774.897 141361.4572 297411.0047 616863.7939 635993.027 729468.3855 632233.6571 631201.4677 945264.4077 1194151.072 727011.6962 1393912.137 867794.534 1287417.831 619889.3008 1071036.946 968146.7887 1454714.706 719625.5822 547439.2339 770883.0196 824423.9141 420604.3791 712904.8897 987947.0104 392864.617 837888.877 426589.2437 373813.3221 454338.1751 598781.9776 774771.4132 714294.3502 703373.184 865428.5542 1007036.619 726707.8029 444670.2413 439931.0774 1000021.203 440271.32 655232.2904 497043.0459 1022445.124 268960.3024 0 249241.6211 102716.9067 87223.56135 0 894687.525 914174.7982 1011013.872 1094835.855 398264.01 1130907.463 1172324.919 860502.6489 406567.5081 506100.387 601299.0916 1058928.381 0 345453.6452 440322.1394 427917.5568 664228.7883 562486.7368 680790.7853 802580.8204 1057327.508 976579.3955 1031194.587 974593.2767 551799.5723 516405.5432 831234.995 767518.9442 536464.3719 500759.7184 500872.7021 419647.7272 778364.0917 781868.2074 788100.1205 775301.8753 982220.1672 1306101.594 533137.5015 871523.5849 701569.7642 558306.3371 359036.6259 68308.65293 435197.0788 245405.0669 0 0 907049.8952 934586.6823 1320421.858 372869.9135 343927.5315 787415.5037 1175167.855 243200.3351 865238.5667 1003302.217 862215.8898 1075219.734 624965.4291 385295.8239 377654.704 965005.0852 0 712452.5318 320849.5272 981053.6521 468210.8769 784566.6976 627769.9316 516065.8874 493770.3017 308924.3313 555263.3026 524993.066 891941.5263 538826.2431 1083675.873 804563.9288 1298837.637 826599.9622 926138.0663 463314.0735 499492.1555 782236.1603 384971.07 442988.3269 222188.3004 596239.5497 856645.755 C18719 Dimethipin;23-dihydro-56-dimethyl-14-dithiine 1144-tetraoxide M+H Unique NA 211.0106 270 3 211.0189_67.9 132870.9912 289538.2978 171280.6809 0 8972987.13 7978009.022 5607162.05 9108928.348 14861556.43 2797458.48 11549006.54 19445739.95 16321380.91 15397528.76 7492564.212 9251507.81 15872513.36 4573880.93 4868230.114 3402551.956 10792178.01 1992986.847 14149425.5 10142692.18 12960985.95 12571772.18 10163883.89 23841621.34 10838738.83 15780622.65 9672215.428 14022850.8 10924366.12 6253707.462 5953807.173 33244236.97 29517087.47 6867470.175 8241747.363 13197775.15 4837620.726 12126748.41 6915025.999 5919196.169 15698179.67 16846820.3 1220040.937 0 353910.1195 0 0 0 3753126.672 4953796.048 6556508.831 2542350.919 2925132.413 7193876.134 9628547.183 19451783.15 5943827.917 13304428.73 9816645.054 4208507.299 3343558.363 5326808.895 7616554.893 6934195.785 15823309.05 11619174.1 5540938.018 11072044.14 6588133.856 6453960.336 22056562.71 5766950.502 10197134.74 9179528.884 12554111.25 25364568.38 9025680.813 8258270.264 14835435.2 22901011.82 3324496.057 34511506.21 14444273.65 11422106.45 7599764.044 18742482.65 6322628.951 17548101.56 13254379.19 12472246.17 0 0 0 522451.6109 0 0 5114617.062 5917600.297 12174338.58 7418715.448 14586523.01 3189918.493 9431816.051 4663132.292 4198094.772 38165851.4 11270143.23 4090808.7 16875820.37 5739762.555 8943906.981 7017087.88 9858428.212 12107710.38 8700809.909 9939248.84 6907076.427 6860853.565 5312253.795 10480147.97 19665522.29 8303360.109 10569069.46 6922749.707 11363350.36 11475940.38 11516969.03 10142908.6 28566097.12 9310015.089 24806276.14 9638584.326 15861163.78 9876808.146 2696550.047 11846767.81 13056390.44 12126465.58 525118.5665 461726.9667 624547.9618 1022473.739 5475282.369 4330868.326 5286753.966 6243151.719 4171208.66 6039972.596 7707374.113 10421625.3 9733304.812 11885495.62 9129757.623 5422450.076 9554087.624 38266939.86 7006529.549 8503039.357 20875984.63 8061418.662 5688261.321 16399566.35 5948173.95 6839137.142 7056841.388 9553319.455 10580421.99 5677828.644 3569580.678 18038196.36 9050339.628 27971286.88 15255624.31 5501804.868 5794075.003 14087620.26 19095483.98 16352451.97 9064971.711 8815195.187 15538547.57 13718273.5 13770244.04 809283.5005 2937508.726 2229322.798 1001454.63 - - - - - 211.0189 67.9 4 211.039_239.2 2695035.407 7177669.451 2225762.079 2215112.595 2096002.715 3908667.751 2878869.885 2155258.039 2660591.866 2052270.402 3720924.131 2496651.79 3262243.365 2228146.422 1421278.61 2975421.152 7688336.248 5501035.191 2580730.998 3323091.446 4166717.248 3893423.349 2121240.737 3187007.717 2107042.038 2338618.844 2379959.844 3434133.09 0 2332778.511 3510736.807 3353107.447 3119926.075 4589652.426 1845153.778 1997842.621 3504761.139 3151549.257 1157896.529 3383123.836 2948943.911 2261050.837 503271.1855 2495077.136 972517.988 1995449.276 1131090.436 1463566.184 717983.0491 5443490.6 9358323.483 4604612.267 3612407.464 2479140.766 4813120.274 5267748.647 2977956.066 2086685.478 2529886.941 2252272.809 3216394.413 714079.6167 3108412.002 1932363.93 3175280.942 1841109.318 1376773.018 1745489.923 1559537.164 1593809.069 1512410.044 1657984.845 1134931.533 1820600.874 2323297.58 1696637.785 1440242.071 2417389.301 1899660.561 1614035.195 1642289.735 1952751.646 2213720.167 2105212.589 2303996.881 2992172.257 1712610.569 2042035.605 2016889.811 1186914.242 2010144.828 1313166.056 2061091.597 2782025.134 1574331.921 959543.871 2129804.659 4213593.834 3145620.494 789480.5803 3214969.24 2917720.419 2043744.82 2359499.887 2468513.776 0 1831190.244 1994222.413 0 1779758.264 2572331.239 3069750.827 0 2603874.559 3518803.502 3617041.083 3420682.496 3145036.881 1311269.669 2983548.427 3250486.406 1579617.925 2590263.036 2878005.42 6839760.623 3227044.014 0 3406426.506 3257132.334 6550783.56 3828011.253 5169001.018 4546336.726 4726702.782 3501213.734 2734822.686 3190870.283 1808632.435 0 5546340.435 0 0 3481357.7 2615696.384 4516073.175 5098445.331 3119549.378 1779771.102 4622740.893 1578420.569 2229803.538 2860353.176 1319737.589 2959414.589 1578866.988 1234659.7 643772.9738 1394295.398 2756427.399 2869404.248 341727.9038 2530015.077 1303313.854 818181.2978 3297078.141 4306144.159 2294421.933 2294152.154 4126111.594 2738643.851 3922360.352 465466.3492 2006079.367 3160573.066 3430149.319 2551644.896 2475884.646 3566218.573 3543360.619 2961166.223 3472180.823 1835386.601 2633883.687 3803750.269 109219.2281 795170.7901 2661293.834 3583649.482 2392045.169 4806391.382 5335183.107 C01107;C02162;C06355;C09285;C10061;C14399;C18911 (R)-5-Phosphomevalonate;(R)-5-Phosphomevaloonic acid;(R)-Mevalonic acid 5-phosphate;Isopimpinellin;58-Dimethoxypsoralen;2346-Tetrahydroxybenzophenone;Pimpinellin;Euxanthone;17-Dihydroxyxanthone;13-Dichloro-2-propanol;(R)-4-Phosphopantoate M+H-H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-H2O;M+2ACN+H;M+H-H2O Multiple InChIKey=OKZYCXHTTZZYSK-ZCFIWIBFSA-N;InChIKey=DFMAXQKDIGCMTL-UHFFFAOYSA-N;NA;NA;InChIKey=KDXFPEKLLFWHMN-UHFFFAOYSA-N;NA;NA 211.039 239.2 4;4;4;4;4;4;4 211.0391_286.2 1345243.168 4559356.28 2556615.944 1840268.95 1649330.472 909703.8147 2076486.84 1979957.817 1262897.047 1587448.904 1711579.075 1301166.031 1425654.12 1710230.633 2114907.874 2084844.239 3159905.87 3491648.436 2355946.921 2532807.784 1984982.196 1955654.69 2183988.68 1736788.614 1882605.906 1386800.762 1469079.535 2035132.762 2081085.365 1971827.463 1736115.422 1798007.578 1855203.274 2343700.069 1570109.442 2026851.535 2034530.448 1910759.371 1402453.863 1654052.518 1697750.562 1492478.309 1995947.661 1496174.833 2101563.741 2017665.956 2242972.201 2135938.86 3069070.594 3139747.479 3856793.867 3372982.643 3582191.204 3307475.756 2451404.025 2602910.82 2200161.954 2339240.447 1913324.471 2171414.943 1604201.087 2365678.299 2328685.724 1343521.116 1489829.143 1800608.316 1366186.206 1761634.239 1292030.261 1440790.372 1544526.246 1565393.919 1779505.676 1140058.392 1566957.341 1607214.176 1479481.839 1771526.193 1565846.028 1587655.837 1743062.115 1545033.451 1703329.986 1628486.64 1772097.892 1643752.048 1717965.682 1444708.003 1770012.681 1785649.175 1838129.809 1346179.324 1625688.101 1792772.73 1755364.669 1493966.833 2028134.913 3271899.088 1681625.566 1513498.267 1747189.77 2096315.703 1665222.762 1812347.123 1874742.225 1038684.525 1539638.745 1621639.748 1425393.768 1535010.041 1171572.701 1845198.661 1997298.544 2325705.43 2392803.012 1987547.851 1382864.59 1712795.813 1284244.157 2044734.17 1798646.897 2053056 1934795.671 1607204.296 1786820.358 2695833.578 2338584.72 1982996.54 1809989.916 1999133.173 2685772.955 2525359.921 2246100.692 2938042.562 1830429.049 2599072.365 1962352.716 1857403.12 1901590.805 1744692.245 1377895.216 1964175.048 2374332.679 2235457.457 1942877.007 3004413.314 2415739.98 1547241.529 2728105.323 2369722.599 1351511.429 1795128.589 1554053.792 1761979.48 1364060.335 1302881.294 1407129.926 1615582.419 2269881.661 782053.0128 1828926.876 1668967.594 1692299.195 1490804.844 970119.083 1302818.988 1944029.836 2686539.287 2322288.966 2082763.988 1442500.417 2123790.161 2254345.418 2146039.425 2157932.811 1936837.766 2129345.855 2408598.651 2859467.575 2850570.481 2850055.989 2586274.518 2176290.366 1780248.986 2014462.645 1889386.225 1219147.055 1058490.84 1604991.866 2834776.805 2402985.501 C01107;C02162;C06355;C09285;C10061;C14399;C18911 (R)-5-Phosphomevalonate;(R)-5-Phosphomevaloonic acid;(R)-Mevalonic acid 5-phosphate;Isopimpinellin;58-Dimethoxypsoralen;2346-Tetrahydroxybenzophenone;Pimpinellin;Euxanthone;17-Dihydroxyxanthone;13-Dichloro-2-propanol;(R)-4-Phosphopantoate M+H-H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-H2O;M+2ACN+H;M+H-H2O Multiple InChIKey=OKZYCXHTTZZYSK-ZCFIWIBFSA-N;InChIKey=DFMAXQKDIGCMTL-UHFFFAOYSA-N;NA;NA;InChIKey=KDXFPEKLLFWHMN-UHFFFAOYSA-N;NA;NA 211.0391 286.2 4;4;4;4;4;4;4 211.0402_75.8 4521647.77 752776.3024 322218.2452 0 2587764.444 1332530.649 203848.6482 1624790.099 267489.4453 827755.5582 0 582330.137 819092.1869 1183254.098 116420.5552 0 243355.5879 0 362202.6369 0 344742.346 517318.7745 162925.9626 0 378818.583 343022.2957 0 0 583258.3316 0 270668.9604 160768.9898 1691043.13 423087.5531 0 0 500754.5203 0 186692.5287 205782.7746 0 554035.4163 0 216126.0652 480703.1246 519112.7083 287699.3716 0 0 193834.5201 609510.2373 690879.9876 210422.5553 1210364.112 341467.7533 371405.5085 380419.7966 217830.5942 58600.18571 1432684.531 107240.1571 219502.6864 295690.652 1118016.991 1376618.709 46717.22382 935127.5289 444399.9882 597517.4037 609220.6482 104457.3394 156798.3282 211560.8989 750944.8217 3879108.522 414035.7544 109066.5501 272816.911 874078.8522 1292627.446 187370.6979 238853.5263 1727046.406 820500.6552 113119.3974 2759200.604 155651.5792 859095.0648 1045705.958 823342.5115 977727.3549 2229950.701 178805.1029 1392749.245 551365.8577 148626.5905 24755.87878 66510.45096 208940.2975 2620941.822 177677.3724 870220.2816 576319.5601 1804886.842 1402689.137 348874.6827 101538.2163 139368.0073 128362.4185 220713.3446 762596.8315 129579.5975 416357.9363 834107.6697 2217186.155 1096339.914 119901.8721 1611745.044 1375199.257 116415.6633 122595.6576 87615.20373 270509.0946 522331.0718 1360523.277 179177.7218 142717.8683 392419.7332 581437.927 461132.7357 175033.1679 2312304.54 1656020.192 774236.4987 1552742.937 218286.3189 84353.33158 911959.2912 1087270.429 248178.4338 591450.1497 287753.8606 0 427118.937 0 601583.226 0 0 0 56175.95455 95470.284 1580665.088 0 131063.9856 375562.0355 1569860.182 5066432.004 1032474.917 96702.338 431536.071 97087.77354 2132057.088 1436195.979 0 596596.2671 1277240.058 763304.3548 46300.9722 75874.56221 1223628.791 617382.9916 145055.9486 71795.88464 0 209970.9208 1237383.549 1049996.948 0 988856.9765 398008.3314 640423.243 3397290.491 755072.1111 266470.035 1121261.644 0 0 0 0 0 1497041.72 C02162;C06355;C09285;C10061;C14399 Isopimpinellin;58-Dimethoxypsoralen;2346-Tetrahydroxybenzophenone;Pimpinellin;Euxanthone;17-Dihydroxyxanthone;13-Dichloro-2-propanol M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-H2O;M+2ACN+H Multiple InChIKey=DFMAXQKDIGCMTL-UHFFFAOYSA-N;NA;NA;InChIKey=KDXFPEKLLFWHMN-UHFFFAOYSA-N;NA 211.0402 75.8 4;4;4;4;4 211.0577_18.6 528261.8599 0 0 0 551292.4556 402709.7932 0 0 3143196.246 0 0 0 1594083.466 0 0 0 0 0 0 0 0 0 0 0 253956.6763 0 5916831.064 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351456.5065 0 0 0 0 0 0 0 0 0 216449.0153 0 0 0 0 0 0 0 0 0 0 215308.551 0 0 2409094.26 0 0 0 0 179775.6264 0 0 0 0 0 0 217769.3426 0 0 191047.0378 214763.6329 0 0 0 0 0 0 0 0 0 0 0 0 52716.3693 0 0 0 0 0 0 0 0 0 0 0 1909608.068 0 0 0 0 0 0 0 0 0 0 0 0 41215.37264 0 0 968655.0026 0 72532.19014 0 0 53455.08603 113232.2198 0 0 3477761.674 0 0 0 0 0 196719.8721 0 0 0 68984.20718 246200.9823 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1090427.19 0 0 0 0 0 2760824.134 0 0 0 0 0 0 18881.41616 0 0 0 0 543555.958 0 125320.9472 105259.9796 0 0 686233.0979 3391380.345 C13973;C16589 Methicillin sodium;Meticillin sodium;Sodium methicillin monohydrate;2-Oxosuberate;2-Oxooctanedionic acid;alpha-Ketosuberate M+2H;M+Na Multiple NA;NA 211.0577 18.6 4;4 211.0686_42 0 0 0 0 2485572.576 1000938.991 2609994.087 538430.4533 0 631407.438 579831.9645 6621377.349 12478243.75 589967.0653 1033856.047 1399319.764 2011931.814 4460402.929 2038897.219 308971.2656 2214363.095 452683.0183 3647286.81 1762741.305 840596.4241 1282502.494 1794551.13 743314.8714 1409816.926 0 1923863.371 2615979.742 1418066.268 1625158.024 4831092.557 1508259.144 2664899.35 1562424.742 937908.0946 996803.4711 1162969.123 1863822.873 553350.7103 424738.6256 1824197.984 768502.0348 0 0 0 0 0 0 1303152.848 1142481.156 968665.9612 733951.7237 751098.3935 1095892.885 3187639.578 4640096.168 2102295.18 1399835.354 1240703.09 1074783.442 805459.5443 1678700.558 1970573.53 1924912.539 2547384.175 2342375.883 803368.2625 1053853.397 1487920.17 1351340.544 1293275.32 1084191.389 1355065.111 1038879.094 1590556.636 4746175.928 1296491.695 960585.077 1720302.84 2538717.578 2214815.411 14974414.25 1162780.639 2689805.49 696489.2351 1220263.119 899432.9776 1179561.683 1586889.096 1594278.233 0 0 0 0 0 0 911481.1445 1153497.424 772537.9209 669777.0256 9202019.099 0 923183.4079 0 0 2404326.939 923997.3508 4270693.795 567942.6224 337907.9399 1199576.947 510345.5639 456577.2176 566924.786 1038659.306 1240512.237 1095568.02 1096536.106 926642.2572 901255.8857 5362237.632 965809.3824 646623.8995 629520.9052 5710836.791 8532787.629 1032825.097 1351330.799 4688028.714 1438314.212 5248370.862 186173.6617 607107.3009 923536.3476 6490275.958 0 1579791.424 1420526.951 0 0 0 0 377020.7856 387643.5067 1498131.725 1659287.945 956797.6172 1711440.474 2684603.176 1804724.912 1803601.384 1069814.551 0 10087298.94 1771520.055 3211525.128 1041355.714 1589791.146 0 0 0 2451106.501 814535.3612 1583681.16 1616382.7 1166987.69 1828010.73 1337781.279 826101.2009 1926388.374 2263550.609 3399145.203 1534216.985 1491348.321 1877313.95 1471013.407 3757783.006 1516444.055 1122217.492 2879039.91 1971651.415 1717034.005 1865086.996 0 397355.3668 0 1461347.107 C11674;C14147 Secogalioside;Cyromazine;Cyclopropylmelamine;2-Cyclopropylamino-46-diamino-s-triazine M+2H;M+2Na-H Multiple NA;InChIKey=LVQDKIWDGQRHTE-UHFFFAOYSA-N 211.0686 42 4;4 211.0771_59.7 9652787.905 4657288.792 6963028.833 6541563.427 25638934.67 26028273.97 10485265.52 11311136.02 13100522.21 13181812.31 13746292.14 10721986.66 12163788.71 15571994.59 11306594.8 14340112.43 12921943.1 12032649.84 12235827.83 12741310.62 14653090.82 18270983.66 16040116.36 14260684.97 25468891.14 25474431.8 11992969.99 12684831.34 14514205.78 13811055.27 13407769.21 13730869.5 14521114.06 14384416.21 14211339.9 14105085.63 16151030.72 15967146.77 12339779.42 14867333.96 14676141.47 19147138.63 16751206.65 15494034.09 23096957.89 24258487.07 6586477.233 6742971.608 4690156.092 2652200.479 15849407.78 16554299.18 20757751.37 20496723.97 12283603.81 9998565.123 10557346.2 10220695.12 11332004.93 11315397.8 10846596.66 12286691.04 16711181.53 11501308.42 11383218.69 10951673.4 9781971.939 13926512.36 10112469.32 11673670.34 13373984.09 15818450.06 19017428.23 18969334.28 12410421.43 15669020.29 14104459.24 13085939.54 13032637.27 10794236.47 10752191.43 14163548.47 15324242.16 13800651.92 15062799.9 13150882.75 11485916.64 13295058.9 15862855.95 19318861.48 16705469.14 17331177.17 30768336.49 30092304.39 14258383.68 14895767.59 2105528.084 1146128.109 7020828.425 7403796.175 17603864.06 17047992.07 11328119.52 11078407.68 13889926.43 13305632.43 11898071.99 15210843.99 14511608.79 7273126.523 13939360.3 9893018.776 17841575.11 12516846.34 11193263.55 13574909.89 12161951.92 13617384.99 14081509.56 12591234.23 16388004.04 16663986.53 15637275.35 15785701.56 13098856.64 15887551.71 13637898.96 17973210.9 17005279.2 13278913.16 17814058.09 14350723.13 17384073.42 16130206.64 19825130.86 15003662.48 14723523.8 19375633.05 18940111.2 25204991.78 25314960.81 24151369.65 6244980.503 6404972.581 1438889.156 2608388.285 4201002.218 4064651.48 14210261.87 14019607.48 16243006.46 12177913.66 11923850.74 12460402.47 15913819.14 16018326.5 15170197.25 15867872.14 11334324.9 11939155.6 19241167.95 19523228.31 17229661.12 16164565.38 15171749.04 16967726.96 15225910.96 13552315.02 14280884.4 19308909.8 19241662.53 15267541.68 12210310.19 13943652.03 19761587.7 21425757.99 19645281.33 13937559.08 14265854.81 17676407.44 17166643.72 16742396.62 16105704.55 16025862.9 17714438.36 18334517.62 18195071.15 4288516.104 4224904.634 2165010.02 11098019.41 C03164;C11165;C16204;C16206;C20226 Phenanthrene-34-diol;34-Dihydroxyphenanthrene;Thiolactomycin;12-Anthracenediol;910-Dihydroxyanthracene;910-Anthracenediol;Benzil;12-Diphenylethane-12-dione M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA 211.0771 59.7 3;3;3;3;3 211.0942_90.6 516685.6979 728246.2225 468494.4318 835010.7086 704405.6502 452040.1309 1465733.435 1373872.234 1383754.311 827686.8811 1358857.07 623097.148 511255.1899 1403017.613 585316.6186 775935.1727 1313130.551 1086617.144 1298262.391 1284270.072 1020060.37 875019.7057 897949.6374 985687.5878 491589.5797 585726.7322 1139718.552 1455935.917 686768.1669 1444099.052 848805.9388 1241571.107 852209.4582 907877.2467 1202981.409 1525088.993 383530.0326 635336.1584 998688.6093 856992.9235 1143540.315 835994.5257 480369.186 768181.3928 475791.2653 621049.5075 880702.4286 0 1138686.601 719039.2311 481005.011 304365.9436 1092032.092 803460.8525 833289.4546 1068711.022 799877.4293 1252154.919 872979.4647 889766.712 1280999.942 1459079.66 1173174.667 954136.534 910590.4085 1108817.654 736930.7295 664685.5336 735813.6695 841195.165 1116389.325 1013684.864 1313433.107 576892.8451 605650.9033 1144507.619 776918.0381 1105420.969 995786.6237 890685.2359 598758.4343 1070570.654 1064825.581 1040033.861 799959.0009 1704569.935 742260.1909 747080.335 1340329.511 1105279.399 1262969.57 550835.0788 1100431.278 1065712.083 467403.4408 264216.5029 732581.1394 659807.9335 569777.2788 168121.83 975769.6021 1105570.439 1135113.811 623425.3183 413327.8417 1308606.052 1104883.556 753770.0256 1156023.591 618561.4811 575539.7 599234.3506 795376.8274 1098889.708 802031.4923 1009848.165 927156.5921 1089198.315 1102513.28 468769.1746 1071356.613 1042350.418 1196183.007 1266649.821 894794.5329 1094550.015 948833.9198 714867.7821 1768687.782 751714.6599 607250.8053 913164.9585 544246.7128 1075267.972 1146341.357 1199730.846 1206948.051 1268425.149 1176215.49 1333916.816 1027468.655 549614.9688 626060.1316 377125.2251 894309.4878 681194.5839 647880.8739 890073.9306 906679.4983 572249.6358 969851.7524 1030521.824 915756.7214 997197.8566 940302.2147 799682.188 984908.4416 1676215.045 917463.9496 862269.7661 1134572.996 1069648.957 794322.9786 1673104.947 33538.82001 722546.9478 1146185.097 1039523.398 964469.4637 488285.8031 688275.1257 1003451.39 852240.2007 804352.544 474066.7008 1445742.434 1520857.593 986359.8741 972241.4233 766534.2003 1684626.173 1156981.088 775781.3128 1180879.719 470344.5201 765407.4809 884429.4352 696909.0335 409776.7026 1070415.062 824215.8211 C02726 Phosphoagmatine;Agmatine phosphate M+H Unique NA 211.0942 90.6 3 211.0948_252.5 1127796.565 820065.4384 256316.0111 456183.5028 690562.3972 760473.135 712149.7103 736775.89 1133629.966 821773.4145 1041404.294 590194.0954 482749.8924 935238.8889 656798.7802 311195.08 844155.565 447877.8722 988317.5586 635713.5759 577507.9529 348005.9657 600165.6918 834993.9298 953757.7599 397588.6952 1127825.132 664389.5614 694498.2706 379484.8873 535978.7914 630813.1429 742046.687 802462.7309 983134.1433 487595.5438 560696.722 630779.1985 608511.6525 573370.0933 877379.768 363466.1411 605990.3543 596997.433 351526.44 917847.0738 468384.6769 538284.156 521663.6524 568136.632 385060.2291 361881.6469 643511.9425 641111.2996 849205.0271 303878.3636 542587.4149 390777.5102 527245.8064 985653.8181 611138.898 631566.4935 851137.9197 961147.0052 722132.6221 1020365.239 337416.4701 304009.2737 891717.4119 777385.6689 326996.5547 770269.6382 903104.3364 1052720.654 717171.1685 165164.341 497076.4771 443380.4723 488099.198 429422.2343 568087.1187 674974.2431 968893.2046 817137.3144 823938.2607 791759.5182 767568.1648 893315.715 834968.0895 893134.1663 1086023.572 815594.1511 727521.3152 679862.9273 666998.8573 253914.6083 607085.5625 394658.4492 555727.9086 511895.1373 850478.0407 776876.0675 812034.8355 493622.8669 740279.2098 835182.5348 919822.7331 773842.9378 606950.1187 549937.2469 292184.7566 651092.4312 740993.8949 546461.9156 627092.0924 338898.3783 675295.1862 475442.7737 763586.0394 1098724.441 776025.6078 614840.9268 395262.8953 830663.3585 1021061.998 985683.9976 1154904.915 813971.4919 455488.2686 477906.3352 759614.3212 869166.6657 658832.2057 680267.7749 927353.5517 618015.4364 821984.684 772781.9653 703294.3359 903167.6128 525968.6719 416541.5141 466048.1685 298250.0816 599778.3553 305892.3277 717719.2511 399644.4491 299101.7553 856208.791 640680.5419 524692.4182 701242.5075 501922.7136 985313.3454 759788.477 932817.5998 506444.3321 734440.0093 801934.3569 522356.073 616288.0115 0 0 0 800580.139 714036.0339 952215.4936 495348.6884 886126.4665 467978.7949 654140.6374 298882.0143 688903.4745 1175463.104 733783.6608 785303.6668 833703.5421 520060.2904 527883.4538 820063.9489 712114.2582 633451.7651 826675.9816 495891.3337 564149.3451 699677.4916 564620.1275 567026.4194 880772.515 838238.5751 C02325;C02726;C07350;C10709 Sinapyl alcohol;Sinapoyl alcohol;Phosphoagmatine;Agmatine phosphate;Phlorisovalerophenone;3-Methyl-1-(246-trihydroxyphenyl)butan-1-one;Multifidol M+H;M+H;M+H;M+H Multiple InChIKey=LZFOPEXOUVTGJS-ONEGZZNKSA-N;NA;InChIKey=VSDWHZGJGWMIRN-UHFFFAOYSA-N;NA 211.0948 252.5 3;3;3;3 211.1071_51.3 0 320752.938 3126997.106 0 676744.1121 555041.5045 0 0 4117093.949 0 0 0 0 0 0 0 0 7539811.118 0 0 1519481.448 0 0 0 518492.5758 991508.0851 1730872.957 38835.34733 0 0 0 0 1194222.608 0 0 0 0 0 0 0 0 0 0 0 1359602.616 127101.1612 0 0 0 0 0 0 1250178.936 993258.0763 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7762118.734 0 0 0 530838.46 1100671.507 0 1615395.34 0 0 0 0 0 0 0 0 7047882.026 0 0 0 0 0 0 0 666729.0082 507779.9765 0 0 0 0 0 0 566230.308 1017207.544 1218818.499 3274270.072 0 0 0 2757608.099 0 6792337.964 0 0 0 0 0 0 0 0 0 0 488443.1903 828620.7812 0 0 897942.8418 2953953.829 0 1198802.039 4223000.822 7225294.662 0 0 0 0 2221518.472 0 0 0 0 0 1744812.356 749073.5729 1642004.698 0 0 0 0 1000353.453 1351771.921 1805522.903 334810.1555 0 0 0 0 0 0 0 7333362.047 0 2570312.595 0 0 0 0 0 0 3454786.973 1222442.016 0 0 2633433.445 5869698.756 0 304355.2252 0 0 0 0 0 0 330859.5468 0 1881703.944 360039.9661 747562.6952 1955445.302 0 0 0 0 C07826;C15986 Aprobarbital;26-Dihydroxypseudooxynicotine;1-(26-Dihydroxypyridin-3-yl)-4-(methylamino)butan-1-one M+H;M+H Multiple InChIKey=UORJNBVJVRLXMQ-UHFFFAOYSA-N;NA 211.1071 51.3 3;3 211.1165_78.5 4359405.621 1064418.38 467397.6554 639547.4665 2668684.716 2593134.515 169686.2395 247420.0416 264918.3743 543758.0771 655475.7155 567227.6242 514645.7629 542368.9132 323933.4667 936610.5773 304600.2737 235262.549 363495.5402 259165.6596 585435.5708 694649.7508 0 197371.5952 2007487.368 2176135.172 0 631300.3125 948489.6573 0 202074.8674 258019.798 1745238.715 379570.8872 398144.3242 468349.2831 227292.8412 383625.4248 0 0 359197.5929 0 591021.646 326531.8409 2127970.977 1416028.453 764293.9119 619439.915 1017534.474 938524.8455 828438.1724 782189.9476 1842644.486 3590541.259 172740.7694 0 0 0 223958.1385 333750.7794 662511.9946 0 816322.2711 0 291584.5328 0 104078.6721 0 0 0 0 0 1154272.5 1041109.135 806362.9439 1512734.263 0 174665.413 0 144715.9512 43509.81132 494688.8021 445744.6061 0 500508.6121 0 237888.1679 265360.9153 0 1085024.366 83602.6239 213818.5899 2672240.141 3001618.064 859111.8153 1015249.509 1034215.6 936024.4421 927596.7734 896412.8845 1207450.994 1109235.866 275984.7574 248462.8139 795691.5311 112148.1413 874362.7574 587343.1789 1837612.386 0 252870.8915 95998.89724 1045644.193 515882.7603 0 0 485494.2407 0 256230.3801 50584.93092 941136.9896 883356.9237 371196.4196 378337.4295 838049.5477 700631.9089 64668.10845 1334075.417 1458572.903 3966434.125 463908.3496 173456.2384 167061.0901 0 358952.0603 566038.6429 472648.2142 0 989389.9375 700362.9983 3329444.46 3939731.899 758824.8094 740056.7982 952023.8104 656798.2046 776755.1462 745823.4274 680287.2131 646886.1274 646472.8983 0 0 0 0 153679.913 352326.3466 0 885587.6357 615436.5171 1063356.41 932189.7435 0 0 0 572100.0031 495452.0546 1063956.864 619393.2585 308917.6948 126143.4695 570974.152 0 1183795.8 257870.3512 0 1206721.466 0 556564.5078 244747.9302 570135.6013 5199772.018 565845.6913 99710.77708 643377.016 1925587.454 1943568.965 731885.8068 801428.3834 883809.4163 1853294.881 - - - - - 211.1165 78.5 4 211.1328_250.7 616235.167 1182699.408 708111.1514 833848.3222 855986.0428 880326.4118 618024.7677 874834.1043 1057354.291 555839.6876 348591.4394 351560.2026 606635.2842 727767.8594 1339685.341 1029781.79 670077.5016 1042598.265 753651.3636 728539.427 650109.1675 970277.5667 792353.5236 786127.818 968126.9923 846725.3227 853289.1004 897869.6243 774054.2839 0 526425.5116 329858.4314 1079838.263 856688.6329 713269.4764 0 618483.6187 326672.3751 585564.6717 491015.1918 744546.0476 821272.5876 462977.8415 884689.9949 673599.9941 589869.9101 1149610.061 1052381.361 728534.7922 575448.2178 1130847.43 905418.7204 674401.9586 516975.3752 767067.3098 751910.2524 1230931.284 573282.7379 1274645.588 842004.7676 286982.5849 509818.9702 959877.3994 600000.7428 1297423.989 859973.5954 671219.9957 697881.0229 897513.4651 821815.7613 1019108.534 934109.4577 454695.7679 719241.1661 532602.2548 638944.8698 852101.8755 746599.9264 881579.8824 988600.3698 892556.4011 823781.0052 650320.5583 688606.3481 783524.1109 613489.4917 906840.2338 787486.5062 632078.5629 454896.3296 716220.3687 704725.5154 694176.4926 705369.8523 654355.8851 618698.5601 1178762.134 832266.4782 884710.0328 1041409.311 1089231.828 471928.1924 1346441.736 520198.046 625530.3308 1030661.707 1265644.892 737860.084 577725.4624 627931.6136 788136.8294 563985.8893 440402.1266 596319.8263 714556.4397 532951.4616 707231.933 940116.7423 544129.4743 485024.494 845625.347 929107.6514 858889.1296 660514.7913 483071.2682 585968.0537 697280.6743 870640.1798 851022.2003 505716.5136 833231.0253 933264.0641 646106.0141 992870.0469 510430.8364 715536.4743 561677.5315 771941.9474 345429.5382 586132.2932 1012715.657 510814.062 720319.9506 1104699.518 1071511.247 693005.2899 827438.4815 1070004.381 1065684.015 585327.7788 1055879.512 1052092.58 693680.5276 543981.3641 713007.7048 761614.5911 830356.5839 0 728846.6729 809739.1648 456843.2575 706259.3292 428317.9121 0 0 712811.2236 1316502.128 730261.1602 507498.9721 752622.6839 674811.6584 373247.5924 447133.8824 611793.1826 464659.8333 435248.9887 834264.6495 875779.5402 823605.7633 646955.3272 341753.2462 924873.1843 893749.1297 973951.27 621689.2592 335072.4387 701349.9647 863170.0662 1242735.416 1295688.005 612283.9412 C08491;C16317 (-)-Jasmonic acid;Jasmonic acid;(1R2R)-3-Oxo-2-(Z)pent-2-enylcyclopent-2-enylacetic acid;Jasmonate;()-7-Isojasmonic acid M+H;M+H Multiple InChIKey=ZNJFBWYDHIGLCU-AVDNRZGUNA-N;NA 211.1328 250.7 3;3 211.1329_13.1 2004856.008 2376325.569 3222221.396 3249077.875 439117.6964 254766.8263 374174.4003 270292.0931 313995.2022 315780.4906 209326.3694 333140.2347 313602.1891 230665.1842 279170.0947 351523.2113 332502.0254 299599.5361 312981.7078 262132.7012 286241.0849 269231.6568 248764.0128 252797.5159 363275.652 330029.0889 308247.5726 272257.4084 227684.3769 0 270851.8996 259272.7442 282002.5857 308351.0694 299567.326 0 279787.8295 291022.9111 248480.8636 250885.8841 244263.3384 212121.9062 273403.7383 263116.7322 508608.359 296430.462 3154689.806 4307057.465 3128783.15 1827441.668 3692667.455 2758812.518 404657.0701 416492.2438 463511.0979 460340.4879 458773.417 399882.5669 400489.7803 395779.3621 396083.4999 408655.8271 411072.1117 451074.7298 561637.1404 406611.837 355291.1502 468218.3296 425184.4242 426756.452 413243.0324 365358.8549 546156.9158 390286.4705 350218.1742 386301.5218 427255.3229 389014.3319 388371.7124 410833.652 412942.7893 402598.5635 353749.2176 359278.2233 383512.2348 418302.9082 324789.2093 340636.5943 371054.623 323398.1063 312773.8188 360489.4636 297345.6412 285708.3871 5622433.124 2157988.117 1305566.342 3431004.234 5713360.539 3979930.718 374240.4115 1187282.67 320953.9819 246128.5316 311820.7178 388672.8441 362543.3904 388863.7314 401835.8995 354374.9009 376799.3603 379075.5842 275245.3488 341718.875 399128.8568 341349.6017 319029.7217 327469.6367 376419.9896 353717.854 505431.4925 562269.2929 394022.4991 360321.4997 346699.2567 349274.5535 354102.0329 363069.4126 329769.9018 315474.0235 280185.822 381300.3598 380474.303 309090.1147 317052.5708 370464.0148 385446.9915 390382.6565 368214.2363 279685.2835 897163.1771 632994.7515 0 1243809.858 3457344.289 1361596.622 4151329.675 3833598.441 337510.4258 217358.6316 282516.2139 290938.9869 322624.1889 300609.6186 305370.3322 250500.9425 0 309358.094 273382.7182 246132.8913 259380.4267 260197.0481 162737.4308 417847.0132 0 266521.4971 245972.7695 282310.6029 205979.791 235176.1901 235350.1406 238470.3331 235722.06 257536.1141 240570.8406 240828.1273 233089.8752 215047.7823 248036.8856 241727.3571 880843.1523 238297.8382 290601.6393 257370.1697 267802.4719 440782.1022 374510.5814 3325302.558 2826937.504 2902472.438 2119864.542 C08491;C16317 (-)-Jasmonic acid;Jasmonic acid;(1R2R)-3-Oxo-2-(Z)pent-2-enylcyclopent-2-enylacetic acid;Jasmonate;()-7-Isojasmonic acid M+H;M+H Multiple InChIKey=ZNJFBWYDHIGLCU-AVDNRZGUNA-N;NA 211.1329 13.1 3;3 211.142_106.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377597.3658 0 279412.16 0 0 0 1314703.599 0 319916.4794 239438.6883 0 0 0 0 0 0 0 0 0 0 0 0 0 271593.5003 0 0 275109.9711 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143868.2672 0 0 0 488475.2405 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266731.4345 0 0 0 0 188337.0582 254534.2613 0 0 0 0 329531.9776 2131738.262 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275424.4775 0 0 257957.0194 0 0 334809.5139 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278247.6477 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138702.3547 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C08638;C14667 Tingenone;Testosterone phenylpropionate;17beta-Hydroxyandrost-4-en-3-one 3-phenylpropionate M+2H;M+2H Multiple NA;NA 211.142 106.2 4;4 211.1442_26.2 27656566.88 26862787.79 11699686.72 12912438.34 16170978.67 15581786.41 0 0 0 1529531.14 0 13052160.29 6105562.902 0 0 1968385.222 5724012.276 0 0 0 1991273.247 5315354.617 0 5727439.983 14611588.91 15641782.19 4335667.662 0 5698342.852 0 0 0 0 3131260.241 11579921.67 27915341.25 5306085.024 0 0 3919204.079 0 0 2337822.311 454507.1098 12634562.83 15202615.85 13529172.61 15019666.12 28121457.61 26479158.47 19971213.87 16777464.15 23590260.42 22429321.04 3371620.857 0 0 936779.2177 3548868.626 4906073.066 0 0 0 0 4827115.855 0 1470196.073 0 1190776.638 17622358.07 2177905.251 0 20434434.95 18867805.91 0 2961507.893 0 1029925.841 0 4286604.293 0 6208948.788 2370097.81 5347580.921 0 0 0 2728398.851 0 6988485.733 1441790.004 9097368.682 22051557.92 21041703.91 9712813.988 12304926.38 23203894.56 20167131.52 13731351.95 15530967.66 18460360.26 18445359.19 2233246.409 0 3197299.894 0 6773876.961 0 0 4733091.38 5513961.377 0 0 0 0 5868009.719 4152373.153 5793114.301 10840130.84 0 19267131.65 17660615.44 8669803.299 10227723.07 4436137.892 0 0 9656403.356 4966756.433 7391680.29 2218802.813 6063084.281 9731145.309 0 0 552326.5812 0 0 0 12877433.83 18820814.18 18076523.92 9645952.003 9930862.379 18912760.68 4643608.652 4114193.176 4104146.866 3960616.493 4095888.836 1534998.932 2199932.192 1994116.113 1795938.119 2215869.072 1839961.604 2192586.825 0 2398356.302 2026922.074 2074684.846 1789461.943 45201486.3 51486203.2 70816743.61 2428874.474 1057896.602 3965943.446 3929332.228 1027968.434 1953088.659 2426348.18 2094640.454 2804383.588 1525178.948 2568738.126 2226498.621 2579408.103 1800531.12 2136886.145 2461896.951 2255572.907 1903330.394 2201550.474 1813862.881 3770095.192 4070686.115 4197267.059 3726807.352 5300562.645 7725236.504 - - - - - 211.1442 26.2 4 211.1693_11.6 723882.8845 397793.3837 309101.5935 271200.041 780238.2046 1031996.5 266253.3413 282967.0803 251044.8596 274291.411 219785.0753 280338.3643 261473.6105 287301.3797 258439.7096 267450.5855 271021.6509 241838.5523 272513.3112 241803.3818 241262.7728 266746.2709 306400.1799 244800.8433 630161.5448 585637.0783 277868.2777 306327.1197 163867.2098 231306.7376 302964.72 266504.429 271597.4303 304869.3607 155956.2249 0 279981.7653 654907.1895 268187.895 293392.3866 292892.2054 1573113.157 310489.3742 254026.0048 813167.1329 453973.3956 212788.1585 251818.4272 282311.1703 277952.3281 382380.8596 323556.4232 487585.5804 0 0 478348.0024 519671.1558 414161.6452 351035.1103 363075.3002 369155.2291 419482.5747 378188.1814 1401356.057 718963.3719 496546.798 545430.8547 448005.8777 343738.6667 382097.2266 279977.4284 349872.1487 374756.4859 131382.8016 360042.6083 321060.5846 466740.2042 453187.3048 399472.2301 332783.4228 341727.4505 372693.039 236675.4552 227164.1614 284402.5007 340559.8608 335880.2461 257137.3648 274098.4889 319385.2323 195603.5386 458344.2693 0 268689.9571 239772.9397 305345.0658 258840.4854 1257970.095 308038.828 227933.7512 473935.4246 436175.1244 417991.7521 324133.2465 364212.4602 240939.3512 274286.2652 402236.7541 336429.6508 476759.3296 363942.0276 368624.9266 536407.1927 346061.2823 293494.3378 434598.5208 351838.7894 356074.6468 312150.5072 380498.2051 415994.7822 352537.8669 324382.5228 455627.8741 346702.4099 336449.8873 208044.9979 491851.1238 471565.92 353969.1359 442093.3669 125782.8993 388039.963 328190.6552 260198.015 352811.9788 372469.8526 321212.7585 223855.1863 354904.6119 474079.8393 680121.878 275474.6968 511469.4445 581356.9525 445305.5928 320444.737 414050.0442 283614.4394 478614.3796 237026.3032 378140.0083 477695.0193 199758.8588 384860.3524 261774.2226 0 0 409746.1758 434418.3831 429871.1546 396597.5198 0 0 0 304392.8852 304684.0159 448608.9808 461631.4501 428744.4875 367343.8333 257836.2957 317604.6345 225943.5041 331134.5546 260759.3208 203980.7059 228231.9903 283812.7328 353323.5876 288320.3027 282462.535 339523.2674 358361.1417 260338.398 751448.5407 227053.0459 248546.2492 216644.4443 532001.2759 927911.2014 - - - - - 211.1693 11.6 4 211.2057_10.3 1611037.354 783399.788 811508.02 381344.3533 114276.2541 344778.2988 447988.3136 672421.1114 255783.912 446604.201 288227.2284 513738.4886 206562.6541 416902.7274 464630.4821 0 326414.1939 0 269460.9522 448879.5252 612128.2396 0 0 389878.7491 139927.7023 1462554.438 243999.9723 471825.1651 375402.5142 0 0 573560.3375 357569.2753 0 336981.9676 0 452437.9365 171975.9257 512142.0296 392683.6524 366916.3789 347280.1258 629299.3437 0 0 0 313808.5379 114287.8367 338077.8039 0 532946.6057 0 0 0 655358.5874 854267.1833 662809.1295 559135.6285 616491.6571 623458.8999 752250.4324 524082.8964 729904.6056 3059467.194 526524.5245 352786.1565 884391.2291 723859.4979 532298.018 663110.7082 407565.2331 732848.865 286131.4493 0 560736.3159 0 769790.3309 383303.6079 486249.2601 101977.0146 0 0 0 349638.9114 266890.3373 786033.054 0 225949.0864 380268.4883 373790.3443 0 488914.1725 307891.5173 109855.7599 333005.6824 135071.4179 0 224155.8607 346368.5967 0 512219.1166 520101.5637 583921.4499 709215.202 504060.9331 595963.4496 890808.0148 0 1095058.23 459273.1924 0 665945.368 288396.132 0 0 757434.7318 0 0 539764.7389 0 0 0 751731.0549 757117.4088 420237.0434 559859.1478 0 757074.0142 0 0 567279.6233 0 654787.5332 679603.8163 0 512866.4193 0 0 0 839664.7742 617050.5098 270677.5771 730233.5541 0 0 154909.178 177075.2864 184470.6301 112236.5321 128091.5412 156249.0151 141408.2782 177085.3287 141861.9634 144960.4987 145899.7776 0 0 135356.8209 127429.5593 114142.4633 128165.0768 0 0 0 99232.72611 123435.4777 143376.8928 143334.456 126962.1065 100052.9552 123605.3869 169909.1339 145581.3395 128548.3039 142792.6578 171991.6153 112260.0181 143844.9936 123928.3602 142477.1352 137636.5849 159695.1435 153497.587 136523.8333 106583.5273 144651.1311 129839.3872 131663.5224 122867.4399 159076.8942 - - - - - 211.2057 10.3 4 211.2057_251.9 733744.8678 877270.2526 1035867.863 1096810.732 542603.8521 1054835.872 986370.9042 969491.2149 997894.7656 546678.6022 939938.2559 760123.7433 1154003.791 757769.1643 396818.1882 714678.4709 786821.1366 432059.2145 662944.0055 442913.342 598306.5057 906635.7795 661978.234 607177.4149 453557.8491 684757.8005 915519.2426 505505.1462 856987.2989 0 728583.1868 460143.0796 699316.923 358888.5918 552899.1868 0 1137392.112 614585.9452 482933.5943 871623.6422 667216.9898 551487.0233 710831.1501 749650.9029 227547.022 798511.1177 687685.04 347654.0531 785498.3099 718053.2009 1056844.997 1139033.062 911694.6725 375438.3185 504975.1807 506130.399 918372.9211 740909.6531 627717.1287 325465.6893 406185.1407 632834.1169 947804.2528 1099867.444 1391632.989 996121.4026 1272552.568 886615.5688 1012378.527 467282.1793 896011.7258 1082598.359 733467.6451 551868.1808 590196.8382 970704.5976 878841.0066 497001.0288 540367.4676 313919.7968 580996.2676 921483.7182 654001.2053 541581.5906 470429.0055 737570.9578 542807.1514 713269.9107 683371.4877 678353.4365 440987.8087 887840.8437 617913.4999 543338.1515 390640.8774 369925.8682 952277.1495 628809.834 816062.1183 992831.1747 572380.9851 1064244.536 1074400.526 490580.2028 619327.3984 934953.6031 586919.2266 818472.6469 1204601.007 315653.4672 461122.1497 793159.1933 311541.633 616634.0101 424244.2141 743846.2149 746482.3677 759721.1965 1114197.889 564961.9322 615159.9876 644157.668 953704.4631 346634.4834 641142.4335 794109.8009 524324.2853 474921.3061 1080248.505 731844.5862 648145.9066 954795.2563 1024950.68 694998.1716 924048.9888 679001.6682 632784.8006 417402.0788 598131.5855 649256.8152 622472.4498 875120.0692 403160.3838 487292.0626 555892.1731 674279.5933 1103017.362 1082255.878 724107.8979 765202.909 736739.8504 850272.2522 869101.1205 412084.3514 588724.9296 835866.156 0 0 764070.0818 693070.4944 781466.9244 324219.4629 0 0 0 621775.8355 1230602.187 860244.8462 371165.9705 688859.0182 746225.8858 702264.3471 692656.9815 596580.8494 771298.7165 585681.7718 924822.603 647270.4328 760868.4519 567929.6052 516363.4735 814560.7498 726132.1302 295451.0155 838844.5219 590627.8318 348959.2547 548721.8897 353844.237 880541.6441 763626.8554 - - - - - 211.2057 251.9 4 211.4785_151.6 285959.8415 1006088.353 1882287.14 2751913.609 0 597032.4717 285823.9849 775012.7672 0 1671112.446 457638.8872 778285.6952 1129857.247 0 1284537.01 1625446.026 1779858.485 440926.2689 0 815746.7221 1201802.289 537477.1634 862969.738 1221929.5 1240698.146 1244965.527 283812.9202 948878.4261 1066256.145 0 1233012.192 993031.4921 1170109.949 1008767.836 1008993.403 0 849568.449 762675.0965 947705.3051 500893.0193 994895.6208 0 964022.6162 687481.76 1342027.148 1078395.463 2065362.864 1946149.199 2096626.658 1492812.104 1150212.473 1654566.108 1355239.715 747959.9122 912397.7061 930838.2101 781983.7964 1417520.149 1179826.907 1614263.843 1468059.32 485582.965 701698.7506 885945.8071 1788524.718 1843777.792 1369834.263 1641707.452 1440947.667 1440826.142 1724029.966 888557.6415 1077987.112 932803.0822 919148.1164 1385627.434 540472.1026 588630.6578 976731.2779 1323357.874 965755.625 958398.2279 1095919.449 1309147.09 786698.3382 925844.7997 773331.8351 1057337.726 820554.0059 1108915.619 872977.4592 1120607.632 829434.9464 430224.0362 1227007.504 565045.7963 1077041.134 1240814.985 988654.7302 1309510.807 836083.1256 784871.5096 3198585.129 768056.1004 1047284.077 982968.3049 1122202.17 1122485.334 1196012.58 0 907111.4728 1089468.222 766217.1847 1122177.379 857200.3561 1333968.349 714290.1287 758193.8271 691949.8926 944739.6465 554101.7333 692995.1401 1103460.068 1087693.946 1293440.587 1112017.802 1105088.538 1061173.455 2069584.747 1022306.85 880978.8174 1114330.862 1308626.423 1023999.96 554876.6708 1253684.824 852706.8204 1085774.599 1135082.292 1074873.689 702132.0572 1055782.497 1419079.257 1038876.189 1209614.385 1423489.747 1790461.613 1762616.808 406225.8127 782304.2422 1166605.672 850226.8045 904060.0927 1501242.474 726658.8118 1053681.685 0 0 2493051.831 0 399899.3325 0 0 0 416303.2491 0 751888.7295 557966.2818 693117.956 0 545514.3215 964090.8861 739976.5384 826133.794 641289.0163 1716030.832 1230273.522 712684.9034 1858107.381 1267100.521 987586.968 1073296.37 903247.2983 763883.8332 0 970832.7667 1048260.124 1920780.07 1540337.843 1612663.147 573661.4635 - - - - - 211.4785 151.6 4 211.5523_147.2 386797.0401 0 0 0 0 1219258.751 0 0 680727.4273 0 559609.4683 0 0 0 0 0 0 0 0 0 483784.6002 0 0 0 849004.7278 774416.8433 0 0 0 0 0 0 0 0 0 1058424.783 0 0 0 0 0 0 0 0 0 925163.8641 0 0 0 0 0 0 523009.8376 555352.6535 0 1036845.811 645747.4793 0 0 0 1214114.764 334133.3427 0 0 0 0 0 1459123.031 326096.6268 958079.4269 1469453.661 1078215.004 471532.2083 618442.0676 571422.9425 784226.204 769039.3503 315441.6612 930779.0436 1159206.948 900303.5101 931405.3996 583057.1982 615294.2596 0 837515.8029 1027125.037 725397.1418 769399.5128 894683.5917 803320.0041 861229.9604 656677.4381 659180.9763 0 0 0 0 0 0 475559.5215 811985.1961 442320.5199 646380.2698 310197.7371 0 932140.3458 687158.0946 1149131.054 3421965.402 658513.1968 0 824280.2177 965969.7843 502424.5773 1097802.503 614299.3919 586645.5464 1159982.865 760878.4583 463895.1049 553514.2525 812670.8992 513662.429 2294441.395 551889.7513 411686.7633 998112.1586 1186409.625 1733580.388 523709.0982 356171.1221 1825161.734 904210.2997 1253080.294 478330.4158 724827.6833 767255.9587 745241.6564 730835.1386 846543.705 901274.4669 0 0 0 0 0 0 442500.136 0 393476.803 1582193.203 798627.0087 658601.9833 472987.185 542192.7699 688977.874 583691.913 715513.8588 848537.9623 903275.2497 1356973.277 954018.6563 501417.8033 1278137.256 1459230.377 1249750.69 545808.7121 491376.0811 720094.8208 626727.9242 812321.3142 700320.5614 768647.5831 928923.2022 3396873.126 851061.2584 999857.9181 855798.2538 882118.9207 292009.7513 1043540.295 711905.3272 517908.7724 1317556.502 927907.5436 1062300.131 0 0 0 0 - - - - - 211.5523 147.2 4 211.9463_24.1 322940.4881 318133.8685 0 0 288576.878 233585.7332 133335.3804 154881.7622 169361.0758 127570.7011 150242.6971 0 0 111086.7748 116133.7571 424017.6973 134015.3485 132959.1512 119936.1097 123790.8164 129257.9037 0 115074.8044 107042.3638 138980.7262 124518.8994 524021.1165 125357.4136 119013.3413 113943.1493 109073.5776 121411.1401 123068.2443 125707.9956 136145.1238 136861.549 127296.6367 124747.1804 116235.8159 120932.5342 130993.0092 124346.5758 123976.0695 121274.6378 145268.5231 153385.5358 146626.7635 162377.5198 386027.8735 576992.5153 158591.2233 270308.5738 168678.7346 103468.3508 103147.3879 109510.2454 85608.71381 185490.5112 89393.84963 178686.0979 90825.38124 128359.8582 135009.1704 287011.6313 625842.6968 416928.8766 449307.9102 124573.6092 120342.0937 147697.7798 105528.8213 162165.9707 372667.1658 338044.7314 120581.0534 77973.50748 211694.4414 84283.67509 94040.94707 91235.76848 164813.8218 116840.0732 98645.7442 172353.6669 92138.17514 123064.898 103431.6164 138582.4336 99224.59058 106221.9527 152363.43 128187.6885 131395.8332 100156.6817 85530.42113 132662.2452 444988.8257 865712.4399 117195.9565 98617.19151 268543.5295 106488.2379 83181.51165 125169.489 142355.8009 85706.01919 94170.02155 109701.913 0 0 284717.5285 103700.1944 82837.97366 121716.8537 168288.4751 258421.9694 219447.4006 223157.2973 86794.67384 95876.73087 181031.2772 332167.6032 97536.90308 112320.0176 77428.16526 201030.2084 103277.1772 72066.2012 183934.8792 252987.0623 236422.4654 234064.7594 170186.5617 352998.4505 168507.0427 101143.0063 207722.1403 223799.9277 212747.6254 102224.6019 255564.1202 0 84639.32586 171925.1673 349069.4635 361688.0156 142134.3342 140866.9392 165191.6911 109168.9669 153569.3741 160708.1706 115108.7966 318360.8507 206531.4914 128410.0601 96445.25054 139933.1726 225049.0137 80689.73928 124883.5522 136909.2354 131990.2628 0 135600.7507 168542.7084 202198.9059 104229.695 212224.7832 141138.3601 93214.06438 156150.9834 253487.9702 172078.3837 137178.6919 123738.6076 143198.0817 100268.0623 662803.2005 157118.1457 0 210535.3597 108186.7439 0 171701.2101 184345.3664 301245.9429 137401.6566 121647.1275 252901.5831 129076.0073 - - - - - 211.9463 24.1 4 211.9844_225.6 1052593.07 0 0 0 0 0 171186.8042 0 0 0 0 0 0 0 0 0 0 662631.8908 0 0 0 0 0 0 0 0 0 0 0 704272.2395 0 0 0 0 391555.4053 0 0 0 703695.5657 0 527130.1119 0 0 0 0 0 0 0 0 783735.317 611543.5809 390984.9868 489560.141 548782.3691 619320.8179 634542.9074 605397.833 697959.071 561064.6086 780432.2282 492712.8854 680209.7371 605279.605 855565.1568 479933.0508 916729.8009 1140523.604 328142.993 556642.0711 734439.1849 708551.619 324234.0387 345902.9857 305722.0436 404309.5394 436518.0212 889085.7862 599814.4741 682392.2552 923558.6902 376423.1785 284743.3905 546541.2278 357342.6234 453193.3464 0 629910.8415 310485.9413 628526.8877 586128.6462 856964.8183 522378.4151 474269.3306 559885.1344 270104.4465 334096.7433 582663.9933 463585.1718 320948.7611 622622.5234 580859.176 548431.2347 445822.9848 576227.6402 693665.3493 379452.3036 524220.6843 652007.7543 683318.5264 595329.0767 243031.6009 672430.6738 511126.8349 331150.9146 661756.8642 449054.7806 836352.0981 553880.0256 571361.334 691894.2067 37737.69026 558756.9071 499205.146 264677.019 818200.742 418683.9366 573747.533 948493.2998 637614.8414 856185.7647 565337.2496 611932.6395 623035.3811 566135.8923 0 647376.2186 734239.6158 442125.878 709075.6011 518634.8381 348757.2225 0 261005.7159 579448.0148 346613.1966 834179.7486 650259.9804 874867.2564 707652.3207 295221.192 349315.7874 560728.5482 868730.9407 1161355.2 357192.4568 696968.9 537396.6273 583829.1143 576541.1069 346581.0721 407531.901 492660.3001 208502.2563 0 0 479878.7765 611596.9927 425379.5864 776101.9617 798090.1687 778793.367 513764.6301 596801.7764 470092.7118 590079.0083 729649.3665 469766.5612 346791.8767 390986.1663 325073.2522 0 460966.6822 476480.0486 0 320821.3621 497588.3561 277118.95 705792.6436 467704.0343 675665.2557 445443.1513 - - - - - 211.9844 225.6 4 212.0208_61.6 795974.7206 144113.1767 95570.88605 64575.88402 0 0 0 1659170.139 0 0 0 0 927731.2216 0 0 0 0 0 0 2359598.651 0 0 1394665.959 3140550.762 0 0 0 742193.4551 0 0 0 525495.0186 814100.747 0 0 1152330.48 732582.8259 0 0 692760.8955 0 411376.185 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3138369.464 0 0 513179.0185 0 525606.5584 0 0 0 0 0 0 460680.2677 425783.0464 0 0 0 0 581025.9573 0 0 0 459642.0401 738102.5437 0 0 406771.4232 750170.2349 0 939102.6798 383663.061 683059.8719 0 582587.9572 0 536406.07 372192.4621 320645.1161 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1810743.27 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201955.919 641536.8792 0 925217.1367 0 826500.7763 0 0 0 265672.5893 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1319474.842 0 0 0 0 0 641693.2532 0 0 0 0 0 0 0 551979.01 0 1527624.896 0 0 0 0 0 770318.2329 0 0 0 821101.0189 609166.2882 0 0 0 0 C02543;C02914;C11499;C11537;C11727;C16069;C17205 Glycerone sulfate;Dihydroxyacetone sulfate;(S)-2-O-Sulfolactate;(S)-3-Sulfolactate;(2S)-3-Sulfolactate;(2R)-3-Sulfolactate;(R)-3-Sulfolactate;Chloramphenicol succinate;3-Sulfolactate;(R)-2-O-Sulfolactate M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+2H;M+ACN+H;M+ACN+H Multiple NA;NA;InChIKey=CQQGIWJSICOUON-RUOZJJLTNA-N;NA;NA;NA;NA 212.0208 61.6 4;4;4;4;4;4;4 212.0325_164.1 0 2007834.852 1424199.204 956327.2084 0 1108275.546 334943.8599 1458486.919 642953.6915 1248244.94 575106.9726 747021.2987 443412.2789 1306747.215 1149540.322 0 1219779.256 699165.2842 1233546.558 1288898.898 1516831.848 0 1815554.906 1527913.363 1538466.446 1304779.463 0 1201470.505 1071741.126 1486468.73 929427.7887 1209250.308 1450723.592 1073199.245 1218885.308 1282706.942 1012781.666 969666.3352 1489652.78 1098955.702 1644256.967 1345138.688 1017019.33 1149034.401 816145.931 844823.2666 2941180.825 2145483.046 2663027.147 2492564.38 2287219.757 2628633.601 1243685.751 1945421.954 1318185.475 323334.5955 1114005.889 1417991.845 1607346.525 687343.8438 642720.8009 1834759.854 1002248.128 1706541.869 1580407.553 1112419.414 801822.0158 1251922.342 1199722.576 1169506.989 1306398.753 1621746.405 1065172.448 427724.558 1283674.166 1071025.14 1108629.258 1383035.972 1103964.329 1447785.196 1136550.258 1164893.892 1207296.508 1302774.462 1420886.095 0 1471977.442 839293.7613 1331740.884 1017981.301 1268409.081 1149256.011 795973.3103 737096.3157 1174901.961 2072772.142 1996425.982 1152334.809 1613354.873 2020338.569 713951.0778 535363.2758 1231827.314 463959.4 1359725.148 1674904.734 0 907419.4291 0 0 0 1311653.888 1085163.697 1820618.355 1299027.795 1558144.164 1251527.593 1211634.293 1425687.656 1315815.678 1057773.305 1176620.684 1406942.675 1634704.286 2156343.999 1149364.899 978844.1077 1707934.732 1485852.293 2374117.601 1318150.081 1179494.738 1725399.727 2331205.851 1326035.17 1542407.436 1396984.238 1438529.936 1336467.584 1026383.467 1142940.496 1423714.242 342572.852 778294.2286 674705.9286 1305663.674 869366.5714 961017.897 790189.3082 697388.4054 1912092.829 1740930.263 1056902.822 1431199.911 1163088.379 1268932.652 1696889.572 2050492.122 934467.8004 1556421.512 1325124.174 1215399.621 1225695.741 0 0 1531389.571 1499302.419 767546.7854 801955.8722 1267316.066 1412377.277 1549570.47 1521752.809 1339014.523 1691478.887 2186691.122 1638308.201 1325918.928 1484630.642 1160161.46 1036560.743 1046615.728 1196536.583 0 927418.1778 1322895.942 938442.8573 970639.1854 1397276.101 1712789.8 532526.2705 C03090;C12836 5-Phosphoribosylamine;5-Phospho-beta-D-ribosylamine;5-Phospho-D-ribosylamine;5-Phosphoribosyl-1-amine;2-Chloro-3-oxoadipate M+H-H2O;M+NH4 Multiple InChIKey=SKCBPEVYGOQGJN-TXICZTDVSA-N;NA 212.0325 164.1 4;4 212.0528_36.8 0 0 0 0 1857032.743 2860044.121 0 1968312.422 0 2380818.194 3831214.67 5300955.413 4741094.769 449084.3948 2093738.438 3108258.443 2337189.101 602724.8919 842902.3028 1990172.903 2034820.964 7528090.075 1024727.125 0 0 0 0 3856649.604 1860557.055 0 2294473.082 1320617.134 2472227.642 3596756.946 0 0 923195.6693 935587.0386 669720.3017 8344798.745 843629.5362 1265650.354 1569524.502 828598.1765 0 1192974.88 0 0 0 0 0 0 0 0 0 1689771.151 0 0 0 2489387.31 0 0 0 0 0 0 0 1425999.207 3082206.474 2660250.903 0 1500095.916 0 0 2909312.501 2653920.378 480887.9451 3879484.633 979380.9149 2286763.674 0 3110307.51 3709067.382 3162986.592 0 0 866660.595 2016821.32 693284.2491 1345290.251 5310688.369 2067959.602 0 0 0 0 0 0 0 0 0 0 1616219.06 0 7652083.453 1611947.051 0 0 0 1763460.419 3338341.819 820333.3717 2122774.51 1682818.449 0 0 975624.759 1170423.354 2401690.453 2203654.2 0 0 0 0 1610045.533 0 0 0 2559723.434 2587136.927 1755553.291 1004149.851 4212029.038 0 3344642.871 650702.1304 2284674.228 0 0 0 0 0 0 0 0 0 0 0 0 0 4423173.21 0 0 2939427.063 889324.669 1444339.17 0 0 0 0 1346998.937 2740552.816 0 0 0 1598020.209 2769356.001 0 409322.0497 2106269.532 2367672.99 6353820.743 831189.5816 4963686.447 2829266.594 4014163.265 2974429.439 2267577.916 1982628.881 2402706.925 0 1892802.939 1935821.757 0 1244169.397 0 0 0 0 0 0 C14148 N-Cyclopropylammeline;2-Hydroxy-4-amino-6-(cyclopropylamino)-135-triazine M+2Na-H Unique NA 212.0528 36.8 4 212.0918_26.7 2838270.549 0 0 0 0 0 0 0 0 0 0 0 835386.3885 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221161.362 0 0 1295787.811 0 0 0 0 0 0 0 0 0 1434816.313 0 0 190974.0457 139753.6628 2908454.641 1830842.994 151687.2677 0 183782.2032 0 0 351213.0639 0 0 0 3724148.219 0 0 145596.2174 167683.2683 0 3069591.489 2339457.683 0 0 935354.6947 2372641.301 0 0 0 0 0 0 0 148393.6102 0 0 139318.4321 1632447.538 0 0 191854.9217 0 0 0 0 0 178305.3683 0 873239.4962 588429.3019 1733145.558 210991.711 529210.1092 248106.5152 0 0 325993.4756 0 6272352.009 1045020.155 5211524.759 0 0 0 0 0 0 0 0 2201300.957 0 0 0 0 0 0 1224168.826 798345.5919 0 0 0 757511.4007 0 0 1416401.222 0 295405.0814 0 0 0 226411.6698 0 0 0 0 535416.7574 228297.418 0 0 0 0 0 0 0 0 0 3501438.399 0 0 0 0 0 0 0 0 0 0 0 0 0 1669759.977 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 982107.6056 2059639.229 0 2675931.513 C07194;C09946 Methyldopa anhydrous;Methyldopa;Enicoflavine;3-(Aminomethylene)-alpha-ethenyltetrahydro-4-hydroxy-2-oxo-2H-pyran-4-acetaldehyde M+H;M+H Multiple InChIKey=CJCSPKMFHVPWAR-JTQLQIEISA-N;NA 212.0918 26.7 3;3 212.1013_74.9 637459.9853 988149.7377 294267.5735 273450.4792 2859701.775 2092855.528 0 0 9857346.51 691530.9766 0 1016192.968 348168.9084 0 0 256309.029 0 0 13309.08788 0 256545.5646 1518400.452 586114.8079 0 2287610.088 2467184.573 10675429.5 0 0 615344.1584 499281.1858 0 760823.1035 446574.8226 0 3592892.359 607434.9706 260107.3668 3118791.788 1809706.015 462230.4264 0 0 1094871.278 2214300.791 1960876.566 294064.2316 359422.5415 1032350.411 1061052.41 271840.7888 265421.3879 537893.2587 1820244.005 1385427.03 0 2170482.461 0 0 276840.595 1261037.964 0 1311653.822 1812437.349 357014.8031 0 818066.9609 809976.4973 10338200.78 1795009.119 0 113411 1027724.272 919118.0222 0 756924.0211 0 107903.7975 0 0 0 0 0 0 0 4900853.342 0 0 0 0 0 4424175.605 3620710.048 2166449.495 238447.9718 137184.4732 873053.6769 879931.4129 541470.2515 572056.0233 933425.4226 534961.0705 844578.2112 852768.4539 664772.4292 0 1443954.64 0 0 15666761.84 1657527.41 0 0 0 0 0 1024178.379 754499.802 855335.3147 0 987802.081 721132.2694 0 0 589055.0093 970866.9348 0 719517.2032 989013.049 588399.0338 0 500339.2915 1031123.495 0 2485050.177 0 0 0 0 0 1776697.738 2286657.371 586246.0544 500406.1161 900238.4657 687102.2933 83167.16241 63268.28488 530797.3418 665771.7423 632691.7735 0 0 0 994032.6764 0 0 1489142.872 0 0 0 0 0 0 0 0 2654725.964 924125.6319 625384.0927 0 0 1075413.883 356600.3659 177628.6202 0 0 191188.8366 659064.343 2623144.318 0 7496420.453 1741742.802 3620140.924 9962259.597 0 2015510.553 2332451.399 96282.46939 127104.5661 1054722.132 1601960.307 C07207 Zalcitabine;23-Dideoxycytidine M+H Unique InChIKey=WREGKURFCTUGRC-POYBYMJQSA-N 212.1013 74.9 3 212.1282_10.6 429072.1037 98165.1431 63747.13217 35763.0002 1288797.939 2318416.17 398713.3787 48335.49097 95791.9655 42509.69809 44247.0464 0 2546844.775 41593.32258 35370.91491 55762.74701 48109.01571 1261362.443 1096429.573 55649.79247 39125.73311 0 1191265.804 38196.75992 1356228.965 993544.8365 1766247.13 45580.41947 84532.74812 0 4216178.887 46545.77025 0 49218.46137 199679.2797 50941.93808 23979.63415 42048.82094 32887.04753 57501.79388 371092.4564 35714.8742 153417.1791 54964.98791 638082.4377 921405.5315 38296.69213 60943.3685 53841.95374 160337.1472 138432.0856 116082.4472 1289428.602 138549.5985 137149.3049 186397.4814 147944.0562 157538.2036 122799.9939 2462039.274 112310.1188 126015.1633 107294.0438 156894.348 2519744.681 161379.1497 176043.6089 146508.0157 2444077.879 570516.74 1557152.979 115428.3194 176058.4008 1035440.908 133203.5834 130746.4955 150673.5603 155011.6763 141634.9284 141159.1244 4023991.954 171538.263 131069.8614 164113.1736 117068.5694 102880.5305 712811.3005 139949.892 135732.1651 121651.1616 149779.0653 124692.5268 1021164.734 1103189.148 143649.9048 147538.1025 128496.0824 180651.1852 216338.6153 170299.0568 1165746.685 1991113.831 184779.9054 4770323.163 242172.1193 165418.6163 179251.0951 172707.9186 0 178157.523 1861911.272 188845.6142 2200743.106 184799.3388 182782.0901 164181.9436 181578.1009 171161.4888 183617.4331 157856.6571 320006.2388 1019005.751 173721.9902 190469.1888 586684.1092 181359.622 180200.683 182001.5141 193031.7513 170057.9057 174304.9931 191172.0311 170660.3419 191556.283 2416625.823 181648.7679 199278.4207 153763.5649 177211.4684 196993.8151 167978.8233 992617.805 205706.1744 173494.9725 195378.485 461869.3733 111995.0502 29364.97069 1076951.337 1793627.243 66230.4367 58690.5098 1861820.009 1238275.226 43168.6561 60727.11248 69593.0391 0 32922.84711 63590.18611 41623.0744 0 1921630.173 807393.7853 0 2276814.571 52869.56146 1020929.166 53731.6841 45639.3586 49276.84362 39896.39832 40625.23226 477689.2022 50967.46287 53913.1836 57115.75853 71000.47051 82863.16458 64749.27111 48360.83831 2175174.445 34999.96307 0 3260451.938 61014.75678 1984864.518 49921.0048 49060.90782 384856.4603 43138.27114 C06546;C07056;C07144;C07513;C11703 Mescaline;Isoproterenol;Isoprenaline;Metaproterenol;Orciprenaline;Methoxamine;L-Isoprenaline;Levisoprenaline M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=JWZZKOKVBUJMES-UHFFFAOYSA-N;InChIKey=LMOINURANNBYCM-UHFFFAOYSA-N;InChIKey=WJAJPNHVVFWKKL-UHFFFAOYSA-N;NA 212.1282 10.6 3;3;3;3;3 212.1493_24.5 1476426.071 2174956.602 214219.2878 222741.6295 2383728.094 1253510.618 631074.9781 212743.8464 240480.2774 657132.9278 1354038.605 0 0 317340.6367 347511.1458 1917071.853 387006.0179 226672.2268 162342.4473 215523.9729 133274.3837 481590.0838 1286339.056 165714.8849 1882302.129 2770368.451 5373822.455 2250420.761 366068.6237 468268.9556 3201844.085 2429975.311 1013673.747 4096045.896 218319.0406 191699.1959 128247.2106 2006515.62 2020656.912 218770.4776 1328528.143 2308593.708 3239190.096 850937.0941 2455582.358 1706894.289 193955.3139 190364.0948 2329001.223 751209.7074 0 0 825450.3472 926861.571 0 1466750.565 1482796.213 0 0 0 0 1195300.617 0 2138218.334 1796185.471 1743284.895 1622213.875 1423264.76 1745089.308 1687105.87 1860596.086 0 1906387.952 1779708.608 2218764.286 1981836.855 2014290.453 2112527.865 1502157.3 2307372.08 2606676.678 2436941.729 2424364.547 2252460.35 1824009.717 8983279.967 1403065.566 1603587.525 1271627.657 1991215.143 1106656.846 2411196.029 1829171.12 2197929.671 0 0 0 971989.7657 0 0 1219646.962 959485.4895 1329568.438 0 3260442.989 1261641.262 2971985.207 2046989.149 2103902.147 0 1848792.827 1824481.472 2304905.25 1526393.816 0 1842657.116 1968172.673 1906287.14 0 1781090.052 765339.8334 1099954.373 2070518.511 2050921.207 0 1796937.436 2763600.055 0 0 0 2501809.155 3693157.474 2214924.087 1951436.139 3576624.491 1267357.892 2367121.795 2050666.541 2105278.544 2171629.189 1280736.867 1263428.288 0 0 1439447.379 1031690.269 491147.6534 484883.7957 1021388.468 1013655.514 484786.2371 495269.5563 487758.9186 491645.8924 807929.7105 831965.4068 563915.579 600773.4404 696882.3262 4347053.049 1017635.711 1484878.065 4988235.017 6043877.342 7169520.079 1301333.555 500046.7776 1085234.21 1156631.19 1353222.546 1318098.864 645375.0949 982419.0031 3358144.795 1468790.346 471857.6443 1119016.707 692939.1823 487168.4423 1154027.654 660308.6661 1194339.881 833470.7666 1294435.664 1051117.845 1219947.947 1077943.325 485040.4809 482048.6817 1120269.991 1332655.996 C19098 Atraton M+H Unique NA 212.1493 24.5 3 212.201_12.4 164505.0967 244106.1613 121434.1262 123001.0378 619010.8012 600752.8542 115685.0299 121607.7107 143434.9107 0 105682.5032 0 0 156470.2681 166634.3826 159064.4861 140323 108839.0955 128453.1554 110047.0863 142372.2264 0 126042.8048 123548.2327 526475.8612 602565.3301 0 156358.3809 128401.0066 2763443.571 0 120392.1301 120242.6614 129369.5538 1474187.292 154541.0083 137527.7767 2772886.172 123562.188 137826.714 155740.4301 824088.1828 160511.4309 177451.9481 524547.3359 537226.3433 103804.168 92375.50701 200562.1794 339553.9965 223868.5125 217475.6211 243976.3112 260763.1495 4830559.869 251940.5262 251359.5696 233767.1066 249918.5129 300227.2592 273796.2702 197014.2406 191770.7433 289231.716 225577.5468 246525.821 271809.4459 256543.5163 252939.0137 235328.2795 261571.4811 287961.1906 283439.7442 284805.686 281666.084 221759.5418 283572.0413 997588.7159 272636.0488 355300.0528 296854.8685 283673.548 234736.8339 250124.2332 202005.663 0 214143.1564 282532.2744 310395.1844 245036.7178 236770.3512 177057.0101 352968.1057 377204.1816 237865.2701 226662.3149 270481.0617 214769.7285 48093.18805 29682.56948 2050305.899 1661703.177 59660.89233 161606.5316 204395.3102 108642.3083 0 105337.0117 309984.7235 256666.4605 282077.8384 100332.6582 48751.24608 96760.58138 129585.3943 45733.84991 124401.7978 72838.72678 34066.10302 73847.48973 2529771.762 2092112.037 72044.49964 23035.84986 84687.10615 73280.58162 125500.5991 240388.4169 239166.7855 105670.2092 188337.3603 235057.8133 136957.7007 153692.0498 0 42028.93871 179237.9294 182757.206 76564.20229 177318.2229 1816505.216 1984247.766 133519.014 130576.6498 324152.424 210307.1751 282612.3399 270448.7369 244974.8603 278076.2302 263806.8709 281421.9115 297833.2528 255285.57 319466.4824 298075.3556 295355.1962 3849884.013 495412.8041 255616.6231 265066.1641 249606.0178 0 0 0 264977.5724 253912.2194 258274.3738 285549.1364 267676.9289 343174.6225 343021.4701 262432.8031 245012.1621 266365.6284 252965.3285 257105.1069 251439.1843 244720.9214 232869.0034 251095.219 261371.4962 291144.401 281707.2341 348004.8423 275720.4804 240105.5455 240889.9586 242629.512 244910.2996 573821.47 C01875;C13795 2-Undecanone;Undecan-2-one;Methyl nonyl ketone;2-Hendecanone;2S-Amino-tridecanoic acid;2S-Amino-tridecanoate;(S)-2-Aminotridecanoic acid M+ACN+H;M+H-H2O Multiple InChIKey=KYWIYKKSMDLRDC-UHFFFAOYSA-N;NA 212.201 12.4 4;4 212.53_126.9 0 1382284.364 1018324.379 795521.6747 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1417089.846 1119361.392 1277773.988 354115.4413 364228.1967 713434.8881 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 750502.0833 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 838667.7936 903180.8863 564092.0757 772426.4796 825640.4219 795275.954 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183393.8065 0 342511.0296 502079.8412 618846.4902 523831.457 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 490168.7798 504713.2247 399579.9633 0 - - - - - 212.53 126.9 4 212.5686_106.3 0 0 0 0 1123808.854 1367519.535 0 0 0 1625079.54 362346.2405 635894.4191 375261.7515 1682641.764 0 0 0 0 0 0 1379642.583 0 0 0 0 780544.8038 0 202266.6484 1528832.331 3155493.525 0 662956.3839 1579894.724 1376484.381 0 2275615.256 710104.2753 692432.7699 0 772864.4509 0 1407222.657 1797863.227 0 1046843.112 1891895.261 0 0 0 0 0 0 0 0 2336988.505 0 0 0 0 2651978.521 0 0 0 0 0 0 0 0 813040.0923 1329522.073 0 984685.086 0 0 575940.4523 805288.7002 680365.7055 0 1498708.034 0 0 455218.0717 3084481.77 708113.0684 0 965390.2978 1924275.968 0 1399903.426 1139234.288 0 0 819500.0729 970311.6673 0 0 0 0 0 0 0 0 1397052.24 0 733366.3844 0 436765.8388 0 0 2012765.526 1527677.029 832340.1972 1874923.531 2669004.041 2092428.329 0 0 936288.9284 1727915.203 0 0 53729.52834 1008596.587 0 737900.6605 1868590.31 0 1102946.267 2615161.582 0 1198597.705 1095963.878 1074590.294 0 265761.1415 0 1196031.103 800300.8001 2363759.559 1377720.161 937026.3335 0 0 0 0 0 0 0 653396.3939 0 393473.6194 2524252.132 562349.3552 500072.7067 2008949.606 1240609.249 1048244.279 1825126.176 1533244.994 613670.5678 675114.8113 892868.9169 0 0 0 986827.0263 591879.5888 0 1626078.691 1489070.416 641626.1555 1162356.526 675404.2755 1200958.136 2103336.826 1713757.971 1286358.668 404705.611 2266702.964 957713.1908 1112607.026 645332.4702 1974562.242 718953.7666 1525610.963 400038.5883 425344.7965 0 0 0 0 C10990 Flumiclorac pentyl;S-23031 M+2H Unique InChIKey=IRECWLYBCAZIJM-UHFFFAOYSA-N 212.5686 106.3 4 212.8391_59 22310037.85 46388421.01 42694994.99 43287664.15 27576062.25 26359277.27 26895236.66 28716551.86 24540281.49 26523176.88 27937683.14 28369855.91 26574661.87 24353408.17 28081533.01 27394301.84 28099574.9 28004484.75 28525795.31 24661225.38 25780253.26 30786621.85 27420604.84 26748614.39 29159884.9 27661406.6 24749231.24 26214407.34 26485318.69 28081490.34 24524930.13 27172178.5 23484701.37 26296452.41 28537541.02 24007101.43 19601028.57 26125734.68 27936005.46 29217674.76 29324851.45 29062002.03 29646369.39 27528004.8 27842451.1 26351658.15 46842574.97 45610193.29 49812951.48 40918017.95 46789924.46 45387387.81 28344494.43 27530754.88 30393653.09 31244790.01 31037212.89 32462401.75 30447400.62 22108115.84 34232728.05 32458784.95 36824035.63 23312478.5 25881966.88 28250040.97 25081229.18 29466934.06 26398972.23 27586652.97 28499689.01 28644437.72 23405505.48 24296389.2 26411027.62 28659468.99 32918791.63 20403873.15 23010684.77 27510502.26 24402322.21 28654375.1 17216035.88 26827824.37 25086683.75 22370833.52 26464118.42 24522682.18 28319406.91 23727955.46 26746892.55 25873013.02 26314321.46 24950200.97 43284727.5 44692803.69 37654213.48 33215966.54 47297216.34 48054728.77 24073952.61 25211902.07 25953234.96 26914709.77 24528113.38 28982420.87 24388292.17 29027687.41 21279088.51 16340519.18 33138141.98 26551768.45 31200814.79 25741297.56 27562278.78 31395303.53 26280179.48 28626851.59 27476118.47 30129199.28 24312598.09 24902139.59 22838508.25 27260784.78 34247725.04 27749101.21 30038562.59 30001272.31 33071807.2 28465058.29 27539496.92 28358915.21 28063145.26 22165215.5 26514683.7 28332796.5 24641943 25921505.29 27913564.41 25492192.46 25927468.72 24721436.18 45749281.42 46615322.46 37218456.69 35011099.59 42912521.98 45877646.37 24677521.74 25188600.64 26268528.49 24326570.67 30617180.5 27271035.76 26077749.37 25997654.81 27642406.65 26056033.15 28820667.33 25765101.38 27140405.62 30462678.17 23416950.58 24997251.63 26008748.52 26675604.26 26668917.45 24695028.1 24412127.72 28090601.29 27542648.42 27702660.05 26419555.88 24731827.63 29539658.52 32943505.27 28113831.84 27249807.92 29397681.05 23810963.94 26004857.96 24550722.21 28735671.08 27167577.6 26294580.22 25387833.17 25696834.12 46960614.33 48344816.92 36081827.31 30141079.62 - - - - - 212.8391 59 4 212.9456_16.2 297743.7218 491194.9209 500545.4784 289254.1286 318015.5581 314640.8899 202302.6956 267559.2269 206860.216 196151.0854 195499.0619 242992.1915 198281.2731 177311.2493 104990.5956 113914.2221 323866.816 353746.6056 237478.7442 0 0 330752.9263 237395.122 185617.6757 0 185875.7588 149110.0879 77391.16995 208468.8537 226810.9663 0 142886.5398 199137.3117 186052.5108 158638.1993 103146.5559 264961.2134 0 225048.6014 187645.5696 168394.8396 0 0 222104.8734 233818.7297 0 105987.1881 0 726228.8835 350173.355 309008.4383 223991.4922 308383.3264 360157.5631 253101.7349 328369.1069 0 299698.1789 200487.7212 226353.6769 194365.9663 0 288827.3104 0 0 0 0 0 0 0 130794.9143 0 0 0 0 0 0 0 0 142546.3656 0 0 133760.2885 0 0 487037.6845 0 95907.81339 93111.08908 0 0 0 149246.132 147090.1473 422431.7251 0 137775.5468 143088.3374 104217.6133 95646.58633 93439.91425 95792.67855 194425.8811 75886.19739 75011.90904 74782.57822 0 127961.8466 169424.8583 0 290819.0028 230571.2491 287715.3925 236053.6712 187301.6202 295060.7736 147462.6104 129410.8776 144785.6686 111687.8523 173947.4885 112976.6349 121181.5819 0 78813.13811 497518.2657 316489.8981 383934.9589 300342.1774 0 435580.2589 380324.2726 352372.5266 286655.9407 468874.8467 259133.9777 220504.4756 270135.0619 329322.7976 428147.3923 336956.9657 177450.3044 359121.6476 157336.0099 228517.4642 222153.9309 140239.0159 0 161244.4525 92659.97689 0 154477.2672 127141.0272 65818.18864 0 73562.59475 0 166763.8258 268068.3615 220584.1583 615133.7916 0 239390.1609 104606.1919 100258.8651 129905.3526 196541.0562 191047.2817 149150.8297 0 277285.2991 395055.8678 320828.32 352150.5831 386040.4561 239466.0983 0 336601.6395 340124.6511 312313.3732 348814.4943 364418.4151 389224.6703 394665.8728 367684.408 266032.1412 203789.2925 176765.9075 60150.72034 234384.1378 173284.6443 - - - - - 212.9456 16.2 4 212.9565_48.9 0 319533.0382 0 0 35200024.75 33930419.08 13712415.1 32311740.23 35120109.73 36396732.84 41176397.2 44114137.11 50987816.39 26458593.57 35418563.92 35406405.71 24409008.6 20957314.96 27836517.48 15341773.04 45680905.35 0 25256381.12 44688295.28 56593976.07 60943094.57 29504832.89 57150373.15 30275506.74 43578271.71 29521665.81 40593544.79 45646286.75 47769692.88 26373972.76 55455650.33 39660574.58 51399376.63 10958316.09 0 38482321.31 81852242.56 31196290.5 53271341.44 0 72842059.17 2639288.593 0 3775126.76 9163243.524 3719739.935 4076116.538 31772536.08 27415861.1 42552763.09 18890585.47 23431985.93 23305407.7 25029607.52 68616997.84 12011572.43 23750072.52 36051318.67 25418524.74 28699422.89 15746369.93 8229709.034 13900294.8 58212764.36 78232731.61 8774346.034 65991749 5118747.91 4820501.521 23465900.34 41729884.9 32232795.52 12646924.19 17421662.88 25228060.18 21711733.08 28203957.3 32917030.85 63346146.58 12620616.76 91019714.25 21732806.28 13065247.5 11171411.07 48331505.96 16580526.32 42785679.4 47745837.63 46841888.13 2607362.978 3775780.763 15846733.54 10811203.91 4729686.096 4895532.55 23751445.36 19920395.9 41986318.98 29660673.21 50773298.87 13779701.68 34727999.67 25430745.28 28591129.49 111124383.6 70659925.55 18214769.69 63334717.17 29847078.04 22885853.75 17859495.66 27506955.92 27069000.01 16720341.85 24850597.06 4815542.015 4533773.688 15280622.78 21115667.29 65080521.51 44796519.44 14711704.9 20712903.98 61021957.15 66907058.62 44842658.1 25450440.97 39680411.85 10405853.13 66438959.36 18472375.27 16685353.5 12996734.92 26088614.28 17021354.89 31945674.56 29714145.13 2894505.41 3482049.001 12755920.42 10614107.86 1863440.764 1887561.133 21632669 18206010.03 39496324.67 6605425.212 12219114.06 19839679.3 48877354.44 40687858.27 42825781.46 17645898.96 26559909.62 41254171.97 91190216.92 84119385.5 32979100.34 26511709.3 14072923.59 44173567.04 23950407.51 2925312.428 2188892.882 56096546.54 53642291.96 13023059.2 4329610.775 46602108.87 49890337.96 52267804.59 56836709.06 15644609 41128103.64 42114353.16 25190033.96 42596043.13 31711036.59 38633660.32 56552218.45 33412936.37 30388317.51 376306.4533 1659761.083 11298294.76 1224550.377 - - - - - 212.9565 48.9 4 212.965_49.1 0 0 0 0 0 0 0 19318998.63 0 25379579.92 0 31880455.03 40102657.84 12646390.62 20359182.91 22254276.71 0 9863596.273 0 0 32592179.01 0 0 0 0 0 17965326.8 0 21216953.14 30104525.55 17267006.04 0 34678355.53 0 13781196.58 0 27036020.8 38458690.45 0 37270685.29 25405772.02 64288542.19 0 38886448.89 0 59785468.88 0 0 0 0 0 0 27138642.56 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41723597.43 39489083.42 0 2457527.055 0 0 0 9709611.98 0 0 50275111.38 0 0 0 24492241.21 14760657.92 34048530.56 0 81364522.62 6928161.573 0 0 6704758.214 6680966.164 20894713.59 0 6680929.945 19063753.75 6700225.759 6681094.519 6696896.791 6696449.773 40724787.2 7468805.441 6748150.443 6686450.478 49159070.12 31099468.94 22303230.97 6680645.912 0 6700565.074 30189527.42 6803176.11 6768134.418 6737047.741 6701429.881 6700072.623 6691855.206 16655546 7185105.126 0 0 0 6054611.693 0 0 6184446.255 0 9995680.34 11319765.49 0 0 0 0 0 6397515.312 0 0 48843557.36 0 24562820.34 0 0 0 6190676 6256903.321 0 6456999.387 6126225.285 6084958.572 0 32226663.93 61279015.52 0 6335136.291 26738882.59 0 24726650.55 35756758.13 22233611.28 6049149.417 6086093.428 6047791.768 6048277.461 6538811.52 0 13045116.46 0 - - - - - 212.965 49.1 4 212.9796_22.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2296116.192 2073203.175 2048153.493 0 2184080.57 0 2168950.52 0 2095806.283 2109242.365 0 2144116.901 0 0 0 0 0 0 0 2129895.28 0 2068788.738 0 2055280.367 2032702.159 0 2050360.711 2044751.099 2083635.255 2081230.447 2011916.714 2058395.212 2098274.544 2058758.263 0 2051702.874 0 2190100.622 2580293.18 2020106.234 0 1991626.046 0 0 0 2440652.064 2113994.15 2112661.626 373264.8752 350629.4518 0 356378.6495 503410.8481 0 361010.6924 373881.8444 370564.9007 0 352383.0397 0 89924965.25 366278.8012 381047.9902 0 361719.7173 362482.3598 381784.4359 374234.031 351445.8342 368439.295 349113.96 372618.2818 378590.6412 359102.0053 358725.7031 379256.821 12210354.47 640711.9494 671703.3878 0 397569.2982 385979.8263 398806.6642 392299.1084 404262.4343 392784.3596 415070.412 381105.525 385171.4008 368024.3098 379411.7978 545640.4287 592325.8978 391040.4424 385565.3307 395220.4085 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30204475 0 0 0 64895822.47 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 212.9796 22.1 4 212.986_142 198675.9345 209795.3577 331762.5056 0 176375.2726 27969.22483 273313.7465 0 0 0 0 0 0 0 0 0 0 0 444111.3836 471931.0194 0 0 0 0 0 0 0 0 0 0 0 425258.7807 0 0 0 312156.2069 0 0 482969.3452 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240199.2535 0 310414.6487 227030.7276 275596.2548 277162.4977 0 315648.3533 0 344143.8996 0 0 350939.0491 411114.506 363037.4739 370870.7879 0 343921.393 0 441002.9681 332429.0139 342441.5138 329008.1989 370558.1691 320655.6527 398523.6878 421966.2039 333342.1309 299603.284 359587.1213 0 428714.423 0 402789.0985 394668.8049 359805.1299 319374.1403 420680.4932 451997.8558 0 315216.0846 0 0 0 0 0 0 227555.5673 302006.3754 312996.9643 409151.1435 313811.4936 336426.6263 245085.726 514145.6877 599181.7648 0 0 298957.7246 0 445855.7989 322485.1745 440255.2157 301262.4091 393596.4683 530487.3894 303278.7301 472010.7447 374583.9329 395613.3449 273922.0621 367998.525 445149.8921 310269.4581 446644.77 0 594277.9208 536182.4269 439895.1782 473358.1072 386486.839 567200.6568 468834.3028 546472.9429 470783.3946 585898.1593 346642.1344 201952.0679 365222.9582 0 0 0 0 0 0 296247.3639 431491.8795 0 410560.3279 408644.6919 367580.6048 0 314831.6774 372846.1003 317975.4925 305460.4407 335794.2962 0 0 315161.7337 287020.2942 350399.191 0 379877.288 627013.3276 502788.4046 353429.0077 388874.4352 316066.6605 279705.5226 319503.8162 391030.3922 0 0 294656.7776 301742.2685 439881.4202 365595.2603 308887.583 332795.675 349648.9581 415179.062 363371.392 368926.762 73160.75895 0 1220985.26 238684.9551 C14404 24-DB;4-(24-Dichlorophenoxy)butyric acid M+H-2H2O Unique NA 212.986 142 4 212.9995_57.6 11450984.73 10305351.15 9101981.579 9144355.843 1735768.934 1796714.411 0 2826306.937 8019274.753 1706625.08 2255164.375 2754412.38 6855331.308 0 2234829.806 2255516.336 2780124.864 1232774.018 1731765.306 0 0 16494727.68 1712832.658 3524267.903 2416806.37 15855177.21 3808737.308 4186280.111 0 0 3230248.182 0 5753958.717 6386973.144 2430012.5 7955168.538 1738168.012 0 5173946.269 1391673.659 1076749.085 0 1711475.447 2800446.109 2488377.786 0 10400235.28 10087075.05 11441180.76 19329519.14 17620710.22 17468227.9 2694300.674 2277623.091 1884023.891 3197477.594 4795710.601 4263031.856 815807.7757 3474379.763 0 0 3651225.502 604157.7301 0 2460826.873 5108683.179 1825561.214 6115836.148 0 3969374.925 0 1399653.195 2454576.393 907684.744 8104384.637 4057154.131 2562768.4 903922.0076 1686385.291 3509006.231 1867919.104 0 0 2247975.551 4470185.147 2339493.399 4871214.876 1236637.047 0 1501762.81 1038557.578 2676623.443 3684869.263 13927637.59 15572338.87 15157198.73 12905115.78 14983593.98 13492531.45 383139.3516 954402.5176 2393570.177 4298921.096 10355133.22 1905182.577 664554.5982 2644175.757 2456070.127 17377226.8 3570532.453 1910245.379 0 642502.5843 4167743.055 0 566662.1959 1907571.003 2595574.322 612733.9918 425981.4057 548982.6388 600714.3433 1448725.676 4934862.038 5081157.202 624196.6482 6156527.888 14741057.61 14213997.67 4211872.56 3604998.211 7229504.727 4795514.777 3498279.582 1107492.715 1803740.603 1188802.198 1408042.475 1640565.458 2011894.701 1536707.411 14831907.24 13931679.31 13731545.9 10971050 11623337.16 11328396.01 1449450.47 1914710.546 2149453.515 2171317.149 5287895.232 1262846.679 7052397.33 2139824.652 2875765.203 2636658.223 2214213.883 3155550.728 0 3623470.984 1197908.281 1952808.266 2816368.366 9098097.685 1114465.6 1367232.005 1446926.794 3632201.472 936096.648 2932797.892 5275883.308 2438582.151 3324858.212 4173634.785 2218421.242 4498756.433 2399025.65 1551279.433 9883277.874 930119.6725 3087726.837 4584035.954 3185019.927 2200578.303 3686987.605 11662464 11357958.54 11451756.39 30998021.74 C00366 Urate;Uric acid M+2Na-H Unique InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-N 212.9995 57.6 1 213.011_132.5 144766.1549 388114.439 0 0 429539.9756 0 417268.3881 0 0 0 0 0 427410.2188 41976.09266 0 322482.4246 0 0 528859.9075 308345.8263 0 0 360541.6834 289489.5734 549549.0966 0 0 0 0 0 0 478682.4994 0 0 452229.7559 665766.3005 1010992.86 0 694428.0338 831542.1318 273225.1255 0 0 0 0 938444.1641 0 0 0 0 0 0 173842.3677 275506.5452 0 345837.2194 0 0 572321.1048 438899.8679 853074.8323 421643.7538 0 0 196935.374 593014.9723 472416.8912 320695.7451 412298.1881 0 407434.8854 1273356.972 473657.5479 494304.433 469489.1559 276966.0362 464503.4846 172778.7436 641532.2404 461209.1794 383099.7933 350922.7506 946646.7842 0 533599.9331 0 644486.2359 134654.409 342604.9024 272116.4888 238553.7336 0 514656.5617 555751.5052 0 0 0 0 0 0 73441.7983 246374.2278 1080392.166 697247.6801 613254.7599 613326.6987 0 625178.4046 0 0 0 282548.4818 0 685434.8327 677015.678 213620.3909 478413.2197 156738.2986 409456.0933 529164.0434 505256.3715 288363.9707 697105.1025 412824.2174 429525.1495 536189.636 292565.8919 1273202.104 0 492732.5142 307024.586 736128.5964 733890.981 650825.8984 876598.2668 252545.6551 355797.5251 480494.3899 559945.9185 773809.81 219170.9485 330459.7439 0 0 0 0 0 0 213104.986 323687.8282 0 133831.804 346781.0051 281828.5726 0 945963.664 0 664818.282 422689.6133 1312197.589 0 0 0 985821.5207 0 0 311402.2047 297802.3293 325129.9472 0 0 305969.1482 251144.5349 532644.7945 0 0 0 823822.5586 528063.8151 445063.0279 413342.525 1048501.995 583107.8411 384880.5959 452836.2384 421304.9419 325906.0451 0 0 0 166858.0343 - - - - - 213.011 132.5 4 213.015_71.2 0 1606056.997 1195609.331 1524861.654 1165722.337 1339577.072 0 0 0 308491.2061 321623.2645 0 0 139450.1795 0 288906.4828 0 0 185300.8584 42781.75368 0 445784.5184 378205.2155 0 1149822.276 0 0 0 0 0 0 191309.9957 0 0 0 284842.4679 318064.0105 0 64950.41148 204864.6189 77578.81228 437015.2859 198891.339 328614.8926 2842042.693 1233478.352 1164262.3 2968022.925 1751094.942 1670880.508 2643380.525 2669195.54 80216.73279 73397.18001 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 590694.4522 0 36935.71188 73272.21438 55593.52627 233170.0253 0 0 0 0 0 0 495122.011 0 0 0 182277.2588 0 63265.52315 133131.7796 0 0 375296.6255 421793.1081 2263300.318 2266331.077 1346957.244 2007328.485 1789057.925 1562316.737 500422.5699 66137.72772 0 0 0 0 0 0 0 0 0 1048039.63 0 0 0 42578.83105 0 0 274914.0624 0 70884.83994 106930.0081 0 0 263055.0489 261129.6051 1158800.288 342548.088 0 194894.3383 248404.8036 0 162208.441 0 137299.7487 0 0 307260.8566 304829.2394 614917.663 667134.2433 625298.5179 1528833.865 1378084.187 2091230.856 1029674.566 691059.3789 790713.0022 0 331619.739 0 0 0 0 0 485060.9969 0 468596.5986 0 375103.0085 592083.2059 2692929.291 0 515294.3493 0 0 0 379691.8153 322880.4473 1415237.25 552699.3863 510354.692 493664.6779 511699.8202 631009.5203 482244.6611 578448.8975 538222.2161 0 555122.1614 515044.6036 441379.3786 414057.555 566840.1839 472033.076 505435.7865 537499.5218 628646.8289 645442.2913 1088819.428 383644.3133 C17947 2-Phosphinomethylmalate;2-Phosphinomethylmalic acid M+H Unique NA 213.015 71.2 3 213.0224_75.3 0 0 0 0 341936.5326 0 0 0 0 0 0 0 0 2240867.185 0 0 0 0 0 0 0 354816.1881 0 0 0 0 0 0 3585404.489 0 0 0 0 0 0 0 0 0 1161562.787 0 135284.3473 1842076.433 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2883402.658 0 0 1416268.178 2256138.747 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1962487.574 0 0 0 0 0 0 2770312.679 0 5539681.06 0 0 0 0 0 997013.3978 0 0 0 0 0 0 3892937.593 0 0 0 0 1000447.903 0 373613.182 240867.7214 2151263.89 0 0 0 0 0 0 0 784225.0206 0 410458.6751 0 0 0 1314892.23 0 436205.3773 0 1419183.286 0 561340.031 1453320.422 0 0 0 0 0 0 506045.0082 986414.0688 0 1307052.54 0 0 0 0 617607.7592 1130599.133 0 606208.6883 1076982.826 584368.9429 1266331.86 0 0 553363.5432 467696.0641 0 0 0 0 973255.604 - - - - - 213.0224 75.3 4 213.0442_63.6 1713798.301 1675770.649 1130971.262 672730.8305 3967105.709 4120410.011 2028741.135 1957521.744 2366199.503 2519989.877 2198385.927 1384873.198 2112197.027 2692158.154 2148931.853 2897533.648 2677931.826 2407398.269 2328217.26 1956782.913 2356808.831 3133545.545 1859819.313 2875551.772 4139578.933 3893314.224 2375566.126 4313460.233 2789595.291 2767629.148 2697747.352 2471732.567 2653508.201 2571046.456 3544814.329 2562325.286 2721608.284 2741842.217 2268631.638 2798532.892 2794272.335 3589468.817 2861889.16 2917503.823 4161059.514 4194142.655 1390215.906 0 0 1272346.67 3436586.492 4185306.091 4007324.767 3806337.721 2363996.742 2367341.679 2188601.679 2502272.001 2677873.75 0 1562410.807 2891360.991 3129155.541 3143774.375 1781402.259 1544702.197 1549356.56 2939134.426 543399.4505 2147633.837 1922339.688 2658018.242 3291095.361 3355011.374 2491108.873 3007194.274 1734921.336 1881498.292 2306042.043 2475033.54 2146650.118 2715621.451 2956967.212 2374672.239 2554877.607 1539068.446 2103277.329 2688027.786 2712707.214 3604624.591 2862061.441 3058569.457 4932893.246 4516538.567 2932282.421 3192090.104 1208100 466776.24 1812098.924 1914144.658 2988938.245 3088555.561 2433808.347 2140051.968 2317596.051 2713706.459 1818736.759 2426243.256 3134528.709 0 2905096.161 1000430.21 3593139.263 2214471.679 2568572.114 2937031.203 2559525.624 1531156.957 3041508.912 1870384.516 3187930.192 2968156.377 2770744.641 2892510.6 2467911.337 2889733.571 2587860.331 3210946.41 2713015.561 2521049.979 3362632.425 2846546.147 2083917.724 3041118.01 3511359.596 2890517.352 2116281.217 3323422.01 3660847.228 4541870.52 4032625.63 4000682.683 1388950.626 1612966.268 748844.6712 654470.9517 1260570.499 0 2363749.019 2358633.958 2988902.281 1142423.284 2249855.068 2154798.955 3379025.948 2986376.029 2094526.831 3192718.14 1025671.148 1754727.532 3312974.553 3569817.083 3222667.725 2347985.414 3671503.325 2938721.489 3053382.545 2370764.409 2392495.985 3264385.402 3390822.415 2140741.852 2011131.129 2021009.833 3573006.86 3531728.456 3561865.031 2520293.549 4042420.471 3202616.329 3496630.309 2996665.975 2746475.452 3072699.311 3306209.053 3452325.189 3385756.238 1135777.773 917070.1901 830798.0144 2281148.796 C00647;C10742 Pyridoxamine phosphate;Pyridoxamine 5-phosphate;Pyridoxamine 5-phosphate;Tryptanthrine M+H-2H2O;M+H-2H2O Multiple InChIKey=ZMJGSOSNSPKHNH-UHFFFAOYSA-N;NA 213.0442 63.6 4;4 213.0482_81.5 291067.5208 0 118109.1919 0 1634211.868 2200936.061 0 0 2886196.008 0 524227.121 2182560.321 689595.3666 960259.5694 217361.3462 0 0 0 1180155.568 0 0 1402956.93 0 0 1209126.521 1624227.376 0 0 1067818.355 0 1117250.417 763720.7357 809233.3176 0 591819.8072 1316176.517 96179.92833 0 413385.7631 838015.5572 2292647.691 989878.4668 0 929738.6571 1728738.182 1521035.832 494299.1839 0 0 482488.1903 0 0 0 574413.6109 1153372.676 0 0 0 0 0 0 4514527.076 892959.7591 0 0 0 0 358965.4754 0 0 0 704045.9313 0 389177.464 710402.7526 687682.6193 0 0 0 675682.1034 0 0 920019.7699 917374.9566 0 444612.813 1280409.585 0 0 882139.9107 0 0 425922.4931 429975.327 404622.5017 0 0 150377.6705 174186.6216 197968.8483 0 0 0 0 1065757.23 0 1280640.021 0 1857265.069 0 0 0 1054351.921 0 0 0 0 478524.0467 0 2611208.559 303952.2106 0 0 2407217.513 515369.3241 769358.1937 0 123039.0274 1461142.187 1292792.785 1135439.125 0 0 0 1667644.705 709243.4251 0 0 697161.0977 0 110517.094 105233.9502 135601.5653 163535.396 11894.33487 0 207278.7672 0 0 0 0 0 0 0 0 902251.7194 0 0 0 0 1128099.423 0 3906618.363 0 0 0 0 0 0 1264830.669 1283287.651 0 0 876973.9071 0 1971596.618 884207.8889 0 0 776013.047 0 1405220.268 1149091.742 276215.3427 1543626.356 0 0 0 30193.73367 0 360089.9377 C03961;C11474;C11511;C19150;C19599;C19813;C19838 erythro-3-Hydroxy-Ls-aspartate;erythro-3-Hydroxy-Ls-aspartic acid;erythro-3-Hydroxy-L-aspartate;erythro-3-Hydroxy-L-aspartic acid;Nereistoxin;NTX;threo-3-Hydroxy-L-aspartate;L-threo-3-Hydroxyaspartate;Diethyldithiocarbamic acid;Sodium diethyldithiocarbamate;Ditiocarb sodium;threo-3-Hydroxy-D-aspartate;D-erythro-3-Hydroxyaspartate M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+H;M+ACN+Na;M+ACN+Na Multiple NA;NA;NA;NA;NA;NA;NA 213.0482 81.5 4;4;4;4;4;4;4 213.0742_99.1 756119.4812 3476871.492 1987947.763 1900439.298 0 534305.7912 0 0 0 0 0 0 0 94420.54552 0 0 0 0 0 708493.2268 0 185727.5865 0 0 0 140123.6934 0 0 0 0 0 328458.0104 0 0 0 0 504933.13 0 0 0 0 85691.79313 0 0 0 177887.6649 2463391.184 2408107.84 4677022.424 5067938.756 3359324.146 3223806.784 0 0 0 0 1062017.451 1142161.955 720118.6818 0 0 571677.2198 857291.5139 634853.9112 437149.7069 578631.8039 525232.5585 414378.1866 540172.2126 639955.0551 419202.4771 561940.1935 465360.0714 452949.4755 529224.5502 601734.9398 507070.1914 452382.2954 487919.9313 510120.3599 428014.8477 450850.6918 432456.6719 507304.452 562766.8422 653978.5286 555188.36 345228.2847 457248.7441 529716.9755 421385.5772 454602.7729 763157.4374 624452.1325 3699878.634 3935551.742 5512487.561 3959374.047 3270286.208 3128678.411 283729.0853 303574.9306 321378.893 0 0 337831.2597 214752.418 280177.0039 321329.7851 285490.7234 0 0 507347.7968 0 946018.0575 0 188428.8394 299448.998 308004.187 327381.6851 344515.3157 287974.9246 0 0 3320371.945 0 0 0 1249036.462 0 0 0 0 321153.4824 398632.5869 0 0 0 337047.7889 0 0 575768.8333 2804864.626 3044943.687 4227478.284 3839131.826 3235238.722 3302576.409 150315.6801 186290.1557 0 614684.8815 158960.4411 316666.1194 157863.8541 156045.1003 294548.9801 1293501.718 1325955.754 105815.4874 373398.1969 868557.9481 1109216.812 0 1174167.858 0 0 241133.996 152652.596 444622.6762 1596293.103 0 426285.1398 0 1193026.191 0 0 487428.2633 548466.8323 0 579565.7766 0 0 0 213180.9062 250421.2318 597546.1814 3541681.775 3569225.209 4437822.564 1537581.406 C10674;C11155 Danielone;n-Propyl gallate;Propyl gallate M+H;M+H Multiple InChIKey=ZTBAPEIDNUHRNC-UHFFFAOYSA-N;InChIKey=ZTHYODDOHIVTJV-UHFFFAOYSA-N 213.0742 99.1 2;2 213.0846_76.7 732127.2103 391626.6896 2650332.147 618335.1855 11381124.88 11530702.96 690165.2264 1209223.374 2789042.194 2032582.397 1869458.987 6938695.771 6081964.242 1520070.508 1499638.986 1214441.16 3333681.259 824998.9228 1109665.047 1996024.82 1028767.913 1803460.234 4003568.189 1801302.808 11535943.1 11795004.84 4194167.78 1249655.067 1654385.018 4770255.704 4030045.78 2165095.514 1895054.879 2144258.79 1048122.622 4047058.006 7764654.301 6288763.642 1601329.038 5735336.857 2729173.546 4688373.391 1295594.646 1911820.809 11531682.11 11730341.04 907471.9412 0 66581.84199 0 0 0 5637105.523 5861145.431 801724.6145 367692.5378 909405.2219 811382.9038 2124943.495 5418340.541 1534679.012 3621489.474 4681784.771 2498312.28 1752809.037 1523588.79 993670.5884 5321136.738 5916950.077 3658961.352 1908123.656 1093792.107 5536867.408 5632554.992 7398421.427 1043370.555 1908192.022 1444854.955 1939407.504 6636398.51 2772976.965 1792969.183 4292803.795 14016764.4 499244.9374 12165934.43 1937245.089 1182954.047 1858092.163 2513496.014 1930718.977 1986385.487 12861165.96 12282698.77 1825880.696 0 0 145081.4063 0 1847166.128 4409093.345 4484234.173 1616534.53 1144139.825 11973647.17 764296.6832 3590297.174 866744.062 1306765.871 8740560.857 1621962.838 755116.8091 4108064.273 837328.0865 2681851.229 1567125.409 1137189.903 2767678.717 1344636.654 1602692.859 4420854.108 4401400.486 2042076.67 2999353.43 6079643.732 3489624.632 2502898.437 2123073.925 9693699.755 3588190.411 3965839.341 3594740.349 9017781.722 736703.0708 16286359.13 1402671.677 1395786.392 2209355.008 1065102.95 1612676.504 10186568.19 9950220.658 1533493.247 1499762.419 1239972.44 1067843.728 0 1201468.333 4223732.855 4487758.481 704948.4509 229790.8419 362524.7915 1258633.037 5794221.607 3461395.582 2982198.413 4355323.242 3299047.485 6243586.57 1173564.8 4495334.772 2949632.509 204699.6676 1693317.878 4781557.069 0 4405432.904 4373111.445 4013199.786 1470288.758 2373723.871 1473238.523 3238644.761 7692282.636 11933721.14 2640545.924 2336040.561 6442630.74 3151864.914 13273176.33 4491709.921 1938448.081 2319392.934 5309786.053 12025982.82 12482294.29 0 0 0 0 C00666;C00680 LL-26-Diaminoheptanedioate;LL-26-Diaminopimelate;LL-26-Diaminopimelic acid;meso-26-Diaminoheptanedioate;meso-26-Diaminopimelate;meso-26-Diaminopimelic acid;meso-Diaminoheptanedioate M+Na;M+Na Multiple InChIKey=GMKMEZVLHJARHF-WHFBIAKZSA-N;NA 213.0846 76.7 2;2 213.0983_93.9 676777.3325 7861511.117 2058090.804 2447564.732 0 0 0 0 0 168203.2211 0 0 0 0 0 0 7794875.519 0 0 0 1467039.624 0 0 12913894.77 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 442946.7599 0 1983999.582 1855992.805 8163779.966 2667790.202 1487020.197 1511798.113 0 0 0 854088.3061 0 0 0 928022.9388 1501928.997 0 0 0 793103.4129 0 0 0 0 0 2284444.743 0 823879.4857 2120973.076 0 0 0 0 0 0 0 0 0 0 0 14411754.98 0 0 0 2870546.398 0 8670768.564 0 987548.572 1245468.086 1511647.855 2412411.479 2380648.256 874509.3637 578076.1424 0 0 10105566.26 0 0 0 5049248.868 0 0 347126.9522 0 0 0 0 0 0 0 0 0 0 2890499.412 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3566777.754 0 0 0 0 808782.7673 611643.1198 2126316.739 3703333.848 898018.8986 1055833.061 3887303.18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8344922.171 0 0 0 0 0 0 0 0 0 0 0 0 0 8059634.443 0 0 0 0 0 781597.7268 1429630.189 4119922.563 766613.6179 C08255;C08260 Perseitol;D-glycero-D-galacto-Heptitol;Volemitol;D-glycero-D-manno-Heptitol M+H;M+H Multiple InChIKey=OXQKEKGBFMQTML-UHFFFAOYNA-N;NA 213.0983 93.9 3;3 213.1097_93.2 1252648.104 1076039.379 914090.5187 730408.9014 779636.2505 637688.7182 1188496.798 461830.5528 361935.5428 797206.7033 819307.2497 1252280.609 1233294.227 939146.5978 1447077.274 737269.1098 906168.6568 938446.2708 1060542 511495.9 524693.1279 800665.4493 912243.3474 811726.7385 712157.2161 868948.8022 1223892.395 1518910.145 1512576.357 1436640.227 1143756.066 1030492.859 533191.0557 577492.0272 1381318.8 1375615.423 1011310.244 783965.1175 595343.0221 1085606.892 1090747.715 1435837.378 1272550.729 813356.8201 663763.5616 510317.6233 865190.7135 993982.1445 826948.2757 439196.1303 855188.0749 821485.4084 982831.5671 421658.7897 1363602.217 1112451.15 726352.5535 802728.2908 733685.4643 682301.8436 841109.0814 546714.2398 1772935.822 1999485.116 890714.9699 1120643.867 1191570.167 595057.2298 797641.4496 886267.8273 631779.1537 1289709.156 1176127.033 1069483.728 1040160.71 703950.7288 1189510.083 1370603.28 1159440.874 1427980.044 1326275.467 1434711.878 1026863.154 407623.6676 1267650.053 707323.9577 1171112.936 933878.8761 793378.0422 847146.4712 622358.4108 724941.167 643109.9932 721187.3436 375453.5029 780803.8027 666653.9761 469581.4963 1557227.782 366269.2055 1371999.324 1402412.616 546607.7731 1099396.258 1166354.064 1307308.047 1315760.31 845372.2786 440949.6788 1120586.997 349845.1255 976728.4485 1214378.83 1278943.805 835333.7519 1006236.703 1055461.916 1155718.577 739350.2497 1150514.851 1083106.734 1213995.317 928657.2307 875982.3182 586270.8755 995035.736 815797.9935 244608.5502 1274038.752 1502885.604 1161588.365 815096.6134 1264811.016 801602.6284 1008442.192 949103.977 886475.763 1212993.729 642106.4132 1190259.724 737280.2763 1537238.641 898642.6156 958163.1821 257955.5026 1031553.739 375625.9829 840216.799 1144528.593 993825.4673 689320.3608 1347551.216 847084.7812 884632.0732 908747.3975 790634.1976 1011405.479 1739591.339 847214.8893 631934.6636 756360.5739 1137540.677 1238948.858 1522185.911 333024.8229 779937.2752 871560.8318 1342617.281 1507848.12 1671405.435 938729.9197 1292354.541 1069413.352 1077357.964 1783891.921 766955.1363 530376.9512 843907.3066 490496.0375 379180.2161 1244592.529 781867.9317 956237.1697 1378343.676 926229.0575 805303.734 793177.4722 466642.471 440598.9567 643138.761 1056750.626 C02264;C03752 D-Glucose oxime;2-Amino-2-deoxy-D-gluconate;D-Glucosaminate;D-Glucosaminic acid;Glucosaminate M+NH4;M+NH4 Multiple NA;NA 213.1097 93.2 4;4 213.1103_249.9 763308.4386 535854.4043 156839.3094 449523.0637 593859.8124 873460.8349 437058.1194 642655.9288 354842.0043 336721.428 723562.3734 727924.5839 692413.012 718156.3262 364646.3348 687950.3826 656344.0989 362891.4412 505496.045 737425.7078 770919.8021 255651.1933 614754.7455 324810.2501 474147.7957 852864.8837 573929.4208 714887.3494 564044.1701 780330.9065 563591.4726 461547.0097 345001.2759 704382.3613 557282.9551 640848.7134 598519.7049 762459.915 695682.3138 672484.8953 251988.3404 738597.5868 664696.0925 500214.1402 623984.1859 479595.7653 675443.1909 368534.7241 445749.0675 676919.5955 539469.9514 549584.0366 392108.6239 516061.1802 647628.4027 266013.0111 631729.1539 261450.52 731301.4852 533455.3489 455394.6937 581562.4052 451410.1182 987326.3299 709576.8929 385402.7008 644875.512 568748.0012 572125.3711 536065.5444 506866.3525 750459.0661 446096.5998 260800.8814 539202.5856 796757.273 654369.9996 858607.7541 666267.7748 640495.8961 601886.7071 486273.5583 526159.4938 647841.6945 467678.1214 698017.8311 563868.5766 821042.1176 638204.8872 693111.3695 582697.9585 305103.6086 837578.6131 452892.2706 512620.3485 432821.4405 411741.2296 384936.0667 589379.5703 411302.886 621756.0868 329715.9962 424547.3492 344561.3844 987155.1432 461477.8129 968937.8164 981934.067 749783.3346 978502.4589 598473.624 675070.7336 848995.1629 618280.188 428071.5372 671642.8164 669414.132 503074.1809 511287.6489 549160.2131 286710.6296 433541.7487 345656.0418 720870.7216 775835.1977 637868.0665 507341.7763 507636.1251 807728.8223 401926.1715 440089.086 521424.9951 512278.9613 468776.2469 408156.0919 802533.8899 669476.8772 431378.2701 387969.6734 563494.7202 403566.466 788635.5234 748676.0666 604858.2543 432834.9427 306143.1669 473082.43 722950.4751 521194.8314 402447.2989 398129.2434 487301.8275 400843.2384 462106.7842 463924.9659 520982.727 418857.9935 524456.7347 561830.8052 381630.8162 663367.2936 771289.0988 268453.4609 872324.4023 601063.0581 668349.2257 462484.6056 471927.7888 645160.2663 1042099.679 967420.7829 797282.4748 420270.4541 787803.6608 582258.71 394360.4409 874128.298 703268.8014 602879.5591 518431.4238 673216.8701 566523.3207 793360.0562 533986.642 458912.1089 859202.5021 910156.6318 383662.4468 391500.5611 413190.6718 453247.1402 C20790 7-Deoxyloganetin M+H Unique NA 213.1103 249.9 3 213.1209_91.1 0 0 0 0 647795.542 654114.1536 0 0 0 0 0 0 0 0 0 0 0 0 0 0 423420.2158 0 0 0 695923.8517 804724.949 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 61490.71689 931493.735 692759.6018 0 0 0 0 0 0 0 0 6486592.68 0 0 0 0 0 0 0 0 0 0 0 800096.8669 434554.2067 328892.8855 0 0 0 310628.2283 295891.3357 620335.2219 329739.3697 0 0 0 0 560805.4465 0 0 428033.8264 0 961820.3043 0 0 0 0 0 0 490171.4639 495753.6202 0 0 0 0 0 0 194295.8485 143251.1577 0 0 99068.73791 0 0 0 802079.17 460662.3923 299586.5863 0 109408.8039 0 4522446.214 0 0 1012578.436 206680.2276 0 214257.2029 157264.9142 232088.1463 0 0 225196.2502 0 555415.8724 346774.2816 1340130.323 356124.5008 0 0 0 0 238576.7715 397676.2167 5576043.116 454375.2174 0 579866.5319 510815.7396 0 0 0 0 0 0 86359.41666 47078.87735 0 0 0 0 0 323638.898 0 0 543777.6144 0 356304.0501 139834.2938 0 0 0 1407305.426 0 124935.5052 254915.3372 117756.7811 348720.8121 80012.83547 0 192446.8292 478448.9879 508518.3536 0 0 264506.9775 384375.8254 0 815724.8714 3271175.862 231660.8194 189286.0282 470689.4041 481202.6652 0 0 0 526221.8963 C16986;C20243 Licoricidin;2-Methylisoborneol;1277-Tetramethyl-exo-bicycloheptan-2-ol M+2H;M+2Na-H Multiple InChIKey=GBRZTUJCDFSIHM-UHFFFAOYNA-N;NA 213.1209 91.1 4;4 213.147_246 1064736.222 729655.7083 815457.4868 1027430.031 2048489.211 2060880.884 1762377.358 2018353.915 2106387.743 1673708.464 1911580.619 1491195.293 2417063.608 2062546.678 1688240.44 1980095.841 1420018.433 1857831.759 1506878.177 1827157.445 2731817.706 2543489.547 1344171.757 513909.562 0 2260958.244 1617837.461 1532810.042 1622172.062 1547890.831 1482871.34 2403431.907 1389725.923 1895887.94 2493928.587 2092702.044 1057010.063 1622328.32 1879432.608 2340404.105 2544361.389 2347494.004 1493687.534 2413863.19 2446447.959 728881.1093 1680311.909 1677538.453 2466319.698 1508381.994 1327414.348 1396447.197 1607527.671 1020668.245 924162.9597 898983.0206 1565320.407 1160475.07 1776936.981 1929575.609 2193888.896 1438914.968 1759855.384 1575850.33 1685994.695 1750772.598 1838414.394 1509531.462 1129459.299 2369026.782 1220849.009 1815275.644 2283332.9 1880610.252 1316351.453 0 1446109.262 2486283.389 1116557.218 1955935.004 1681201.442 2565558.61 1962401.314 2519225.182 1497302.358 1575859.161 2609905.489 2248558.544 2712679.497 3086744.917 2140978.038 1257145.931 511177.1509 1421010.088 1669739.508 2029497.655 1717093.255 1510446.11 786170.7144 1175449.91 2447929.359 1990190.758 1969834.235 943816.0367 2674169.925 2057176.618 1211132.944 2207478.06 2490736.668 630041.4054 1898342.22 638926.896 1939012.217 1246201.661 1183040.157 1064898.444 1136515.242 2057347.068 1880357.158 1160032.647 1602172.483 1583573.105 1802717.901 1399007.783 1766499.376 1339475.17 2555262.351 1241046.576 2129473.47 1335469.311 1802642.857 592834.2135 2695613.428 1703947.244 1510919.356 2316699.669 371618.715 1478806.457 2025850.377 2421080.041 1184710.622 2307142.56 2015513.301 1505248.849 1863788.051 1090891.676 743473.2603 304454.5312 1897010.157 2175377.897 2391291.579 1660414.08 1780370.456 1197369.921 2436714.165 2090936.982 1235550.108 1399398.319 1696828.532 1689365.451 1212641.828 1241135.291 1417096.322 1167819.036 1229341.856 2057022.094 1296383.123 1280164.836 2625669.061 1779488.29 1739092.032 1170093.152 2360924.423 884469.2724 1017120.598 1769357.679 2408026.939 2318789.631 1271433.186 2871694.165 1680485.183 299721.6507 1373745.958 1244879.17 1038618.422 2658688.884 961545.2492 1939450.314 1760258.973 1451908.238 2093935.393 C08482;C08509;C16309;C16311 Cucurbic acid;Putaminoxin;Traumatin;(10E)-12-Oxododecenoic acid;12-Oxo-9(Z)-dodecenoic acid M+H;M+H;M+H;M+H Multiple NA;NA;InChIKey=INMKWUNQKOWGEZ-VQHVLOKHSA-N;NA 213.147 246 3;3;3;3 213.1483_10.6 728597.4059 713529.6079 270140.8646 207697.785 241944.4054 236459.2186 212767.7893 175403.3183 182285.2042 183659.5608 186620.1395 180167.133 189878.748 200380.7056 215630.158 195940.9547 207855.9312 180173.7386 166859.7315 165420.0959 96623.09397 136778.4376 171923.3246 163747.5151 177704.7926 145283.8478 155783.0854 195884.4184 206207.6358 192487.9662 152059.2667 0 0 148197.8958 180737.7416 163173.0209 125957.5648 148145.828 146062.6305 137369.3488 133660.6841 183482.9578 201059.724 184915.8907 168974.8886 131387.1866 149518.6303 128318.101 344682.9065 389878.325 233526.5688 225695.9274 259384.304 228787.2535 211160.4884 288257.967 292753.1358 224865.0085 234651.3869 248080.9857 224688.8229 122918.4379 177019.4661 681162.594 471922.5922 367980.0211 286600.7454 245837.2481 221374.1232 222522.5352 253664.5556 216693.2799 0 131287.125 97939.83551 151579.4986 209612.0043 231770.355 213841.4842 276552.7814 266172.4499 122418.8607 201914.7202 123011.7881 100641.6043 68321.4229 8295.994078 199567.3742 138035.5202 157088.1833 129422.1736 34902.32561 152263.7244 245540.2715 186420.134 163435.9935 128629.2103 243118.7263 180704.3901 238813.5638 341414.0024 0 248127.9286 218816.4077 151063.5081 235142.8463 366358.8585 156179.5302 0 184765.9711 251160.9641 224687.4517 279330.6458 240440.9476 175401.4334 292754.3367 179503.0718 231222.8826 194429.928 0 212140.1688 384511.7542 0 337115.7185 90570.71487 0 213378.3077 165821.6376 252456.5591 157220.2142 102960.6003 0 275529.6405 0 204597.2328 0 322602.7891 0 247283.8901 0 109869.9006 331122.8837 248562.491 278370.0767 335181.2277 353801.5234 256198.4944 214386.1188 337490.6361 189536.8131 303846.5423 234083.9318 198977.8585 186811.9457 0 233429.774 303211.7406 251075.8385 199130.3374 183694.8206 137732.7301 98445.73533 178741.6294 100260.8652 0 197724.8462 0 159129.5363 345235.0585 293430.9755 225280.0581 161114.131 258572.5816 100066.909 232887.4077 79304.50946 208136.8577 0 19683.71488 211937.3723 114908.3115 99826.3401 331324.7248 277114.9529 396329.6805 358273.1818 197326.6631 131033.9331 0 143335.7338 138677.6247 C08482;C08509;C16309;C16311 Cucurbic acid;Putaminoxin;Traumatin;(10E)-12-Oxododecenoic acid;12-Oxo-9(Z)-dodecenoic acid M+H;M+H;M+H;M+H Multiple NA;NA;InChIKey=INMKWUNQKOWGEZ-VQHVLOKHSA-N;NA 213.1483 10.6 3;3;3;3 213.1598_18.3 1036798.168 0 0 0 0 0 0 0 7051700.012 0 499789.4227 0 0 0 0 0 1092073.611 1566817.612 0 0 423178.3278 3192884.984 0 0 0 0 0 1984874.216 0 133242308 0 0 0 0 0 202815865.2 0 1092107.327 0 0 0 0 0 0 0 0 0 0 0 3650549.365 2761921.673 2744576.943 0 10338935.62 10825570.75 10439174.53 0 1861547.594 9981143.254 7947350.885 5076740.833 10619698.31 2029110.947 10668057.6 6243300.823 791300.8071 11991926.01 1300710.107 8395660.55 10243809.86 0 10500207.62 13326156.84 12890173.97 3080997.544 10426830.33 4824329.16 10250232.24 28018777.47 15229789.01 8576940.817 2131402.267 11001020.31 6934086.612 5988080.253 548683.4191 0 9031754.755 13528664.54 1172203.104 3964352.414 2187129.786 6819534.01 9907583.749 15281172.16 7778063.705 6201679.205 4060696.09 4295717.422 4181965.397 3886447.402 0 1861795.271 3324943.394 9221313.379 14340937.08 2246559.341 5303019.309 10718633.32 6721854.643 11485457.2 11006701.64 4193780.782 10449005.82 17902876.61 4116835.377 15128807.87 11320569.69 1320825.102 12221921.16 0 15008338.72 1220048.886 4886874.732 14062383.67 2879300.176 2341312.1 5949518.521 5671772.689 4184515.92 8774001.3 2081740.364 2485034.159 8102182.083 4037598.762 16484335.78 7059364.58 7238260.517 3618303.539 2320431.894 14149098.67 0 20374052.69 10830222.87 6732193.8 0 0 0 0 2737018.743 620281.856 0 0 0 10109062.51 0 152670938.2 171302305 0 0 0 0 719953.3582 0 0 0 0 3506351.788 0 0 0 0 0 0 1677046.041 0 929826.813 0 0 0 1369590.757 0 1120889.982 758097.4782 1888029.291 0 0 687042.7919 0 0 2643871.57 C16836 14-Bipiperidine-1-carboxylic acid;14-Bipiperidine-1-carboxylic acid M+H Multiple NA 213.1598 18.3 3 213.1598_220 4364993.639 2067657.19 2148160.631 4358832.299 1744822.722 2299159.774 2381578.718 3785676.037 2225815.085 0 2702894.449 472651.8191 3924485.229 5097625.636 4205717.7 4709213.887 4289773.343 738965.1983 1223248.237 2555120.011 4915762.152 3476679.215 3634005.565 1265103.278 1241140.717 2026410.335 3962917.967 524587.1666 3993554.395 0 7037223.205 5833094.055 881531.8859 3593669.575 3106205.969 0 3055975.961 4615107.311 3242692.524 3497098.526 0 6127315.036 0 6407630.045 1008367.886 2947671.729 3119176.102 2914193.224 3094641.325 2777269.909 765116.0383 2036309.152 5375351.623 4773989.879 3111843.243 2815469.38 3767623.609 7101474.535 4842510.518 3580014.62 4967062.842 3252857.189 1512640.268 3008768.352 5186785.356 6280375.594 4823038.105 1528382.486 4801692.066 2148585.478 3556629.453 2576689.989 3511077.85 2272050.168 3291293.939 3082822.667 4893405.675 4546677.655 4298910.676 2459665.385 730181.8423 2615493.041 4464004.427 3279703.09 2146341.399 4156597.621 2474827.305 1351756.464 3416099.263 1509350.375 2375124.465 4444109.061 4008581.234 3712812.14 3528515.882 4138481.561 4477873.169 5965816.849 5967494.592 3095558.527 0 2988620.167 5017453.966 2998889.352 6388915.641 4555309.899 5123034.714 3536572.673 2718741.528 3342945.433 6529747.636 2545872.181 3155615.314 4673909.489 5878300.435 5321717.185 4484100.295 3145496.452 3021727.082 2976537.696 0 1118553.536 2270976.604 2488546.408 3040602.658 5770341.892 3621093.369 440779.4236 1919039.548 4263888.494 2341360.689 5100783.161 2387400.116 2314142.083 2048684.462 6473389.98 2666700.923 4243450.732 1741399.996 5921269.067 2813516.293 5011469.249 6323163.698 3332159.605 7708527.009 6948369.228 3892591.312 6157090.554 387887.3799 6136538.484 2918942.525 3701118.314 0 2410189.436 2415855.743 0 3941770.798 4985050.678 6443332.918 6326484.585 2646090.397 1234832.946 3422540.533 5021637.289 2184201.439 3684199.088 5901748.572 3603866.151 3476498.674 3105682.65 4742043.414 5649045.808 519382.6085 2358529.272 1531955.83 1383437.52 2603655.201 2661012.193 3904726.16 2369427.808 1296753.673 9323484.164 1770065.959 3396809.644 4714643.197 0 0 2954942.879 6588439.024 4943175.458 2427767.406 C16836 14-Bipiperidine-1-carboxylic acid;14-Bipiperidine-1-carboxylic acid M+H Multiple NA 213.1598 220 3 213.185_11.6 713055.0601 407375.6265 302717.2102 279748.8102 288413.8241 277146.0471 238065.6686 234394.0229 279377.643 265002.9543 239635.8565 254004.2024 257547.8971 300656.4343 270766.4341 286567.8307 257119.8629 228718.687 267156.2486 276972.8211 263286.2242 291533.2028 203940.6011 256943.7936 225710.4178 232652.5775 259831.7671 284487.8075 212098.1855 301406.205 246069.4932 276867.1796 192515.1273 240531.7319 212761.7808 261691.1023 289782.1338 234644.8942 223018.4171 255580.7332 253247.4326 287977.6972 213265.0545 289523.826 328337.3665 278901.053 218836.4986 229866.7461 210211.2917 210774.9759 211031.2132 270891.6287 222243.4602 273865.7313 293021.6604 268935.0249 284423.6175 231528.906 246781.9934 252617.4672 255108.5737 286798.4292 282918.2635 578163.3035 611858.6779 336913.7266 354266.5998 331501.3198 294896.6311 259733.4799 205025.9944 222284.2768 225703.1505 253244.941 280957.7724 282866.4329 324802.5432 283526.9487 227137.5614 244833.1642 265191.5623 244115.3109 237009.9883 239296.0401 239960.1192 235395.4662 238628.7216 221142.7086 210227.8395 232760.2059 212712.7911 262772.0467 243112.0655 254315.2422 246980.8932 265814.9868 197639.167 237217.7889 253616.0965 178971.8231 190091.0144 219837.6618 170019.0747 214365.9102 231894.0446 211267.3599 281746.5265 315482.0277 274003.8228 416405.5097 330932.9754 302204.302 358268.5722 247069.3145 338300.5765 291439.8763 227402.1353 289831.0028 252098.174 285705.4399 241855.1634 218457.5783 286285.606 352219.479 245355.932 285780.5734 300602.7724 301501.5497 299298.3873 330711.5293 281713.1966 314110.4178 226981.5573 303436.9432 263928.0265 246390.2886 261658.2043 205900.6822 289966.582 215952.752 336271.4074 382349.7026 149043.8385 305463.8526 207440.6362 328604.0422 232506.2922 245244.2174 175156.0194 251559.4442 249727.312 196392.2309 327065.0804 216833.0074 251916.2202 348057.8361 300079.5121 378199.5556 397472.0372 262601.2214 314542.8292 253757.1256 256026.4547 250989.9187 237139.2619 258351.3472 269441.3768 251642.7894 240750.8874 289654.0507 295373.4325 199803.5354 254033.4808 234375.7105 249480.9318 227880.6334 302781.6513 219005.1004 296092.1021 229976.6922 287165.3922 253712.5286 384400.7312 374231.8853 292366.4253 342441.5392 265041.6274 256480.1011 181026.0074 259184.7992 118824.1665 C18206 cis-11-Methyl-2-dodecenoic acid M+H Multiple NA 213.185 11.6 3 213.185_254.9 1613058.355 1823754.321 818876.7416 700596.9499 912416.6935 1066112.488 707332.9178 840512.5233 902698.8656 795580.6821 672150.1515 518408.3231 830352.4942 813975.979 565226.146 1297983.901 798812.7973 778484.3692 462542.2516 724417.2341 690782.312 531003.668 705537.0503 635325.2419 653812.0479 716435.8487 792403.8073 733118.9754 878969.5325 672912.077 894411.9846 410173.6161 882166.2158 594498.2009 799498.2791 832486.2202 514631.8957 839055.3513 501494.7495 575986.0067 938179.0367 390804.9183 853227.2766 1039828.71 480189.8515 640556.1908 537735.1721 733782.1379 536894.0131 689032.0641 720201.7322 846428.8509 882216.2901 483327.0159 1005897.03 899903.6746 895231.6274 1031703.421 620846.1359 952337.2023 315970.7191 711543.1241 897556.0204 1194494.212 987732.0735 969793.9854 834242.013 671253.0709 911807.6453 573104.4703 590692.2052 682784.863 922845.4968 484044.9529 812516.3762 667205.6289 605148.8729 1240540.11 975973.4133 777085.6081 975579.4094 890856.8062 676416.4742 837112.0382 482374.7442 601720.5799 620533.4025 488712.9797 604042.6755 778584.3735 585336.1076 901374.584 650838.3871 655650.0013 708146.7075 654178.8046 533579.1637 502157.9489 275908.6863 505935.93 767619.0481 890591.5229 897227.997 1102579.954 365007.1442 833196.816 1035157.225 991318.8787 1027214.402 728201.1708 954993.7479 849248.7475 1214035.528 587514.3331 954367.5042 625539.9401 774432.4948 1170998.261 753169.2747 483412.1005 722523.5123 660785.2812 1178371.694 434386.4041 684863.8197 632487.6124 552674.2336 704698.0071 953912.6759 829192.7031 474194.5617 846788.6568 848439.1191 421516.5604 875264.5808 434852.7741 582241.0613 398111.7148 389987.6447 591910.4361 890993.3448 879268.6936 892878.4882 805036.3651 392440.8959 826529.2341 976024.4089 483367.825 982414.7774 984950.8983 790361.4573 431402.8121 1221120.032 670856.4728 605239.3089 693366.9193 904482.1485 781611.0635 599296.9481 647324.8449 768075.4463 594217.3691 720641.0087 869738.6738 439332.29 769387.5306 843477.5652 1215803.933 449819.9008 968940.88 836356.055 862572.2765 475357.2049 632695.1048 493431.598 679177.418 718907.2447 1026565.983 460867.737 1006116.458 963419.7674 730221.8139 1150705.56 823543.8106 505599.4535 525467.1723 450492.7756 310811.9051 580066.7124 826529.2341 662653.7878 C18206 cis-11-Methyl-2-dodecenoic acid M+H Multiple NA 213.185 254.9 3 213.7158_113.8 0 515092.3229 340015.5182 326456.9047 3061411.246 3140460.687 569029.1111 1501403.467 1843946.008 2943631.776 2768005.772 2332832.934 2604469.002 2127741.331 1128347.455 3176812.962 2043939.95 824656.316 1644806.619 1173707.958 2121342.619 3796417.103 1094084.605 1130994.866 2968262.506 2946802.848 1232119.342 1823028.683 2151317.326 1939492.549 1829391.972 1576940.508 2666652.281 1593040.812 2168945.226 2486532.186 2029235.983 1894088.658 1051031.285 873512.7432 1320445.02 2660636.36 3160491.056 2421976.369 3218742.073 3161604.83 498420.5775 298403.8435 578138.1181 435622.1506 234842.7473 0 911224.7515 1029864.39 2227611.519 1137730.768 1345316.829 1549507.087 1512073.535 2053213.141 795178.232 746726.7127 2125834.399 1505969.226 2556052.964 1366411.281 1508085.751 1962617.869 1830510.402 1775588.349 1513494.956 2174020.028 975765.6467 919317.3777 1853842.896 3152101.244 1990945.405 1324843.344 1950741.475 2676956.285 1746069.606 1827767.337 3181013.514 3705674.665 2055732.122 3536358.843 2627857.044 2251139.11 1941656.641 4011374.481 1793886.781 2435195.908 2940859.064 2818418.378 760001.953 159519.1162 318590.1122 66397.49785 735009.1175 0 492444.7832 527473.6475 2631017.081 1014845.581 2221805.662 1539768.587 1572401.44 1737240.396 1893282.484 1758603.135 2236874.777 1296453.969 3495868.196 2155360.053 1195052.248 1724459.715 1434667.858 1923196.249 2159695.906 1796836.22 459628.4969 379157.1357 1888588.729 1730105.806 3151105.309 3063953.459 1649825.809 2275576.445 4183778.93 3917625.142 3359070.744 2221850.486 2972937.097 1644563.825 3151277.709 1722751.924 1572672.108 1761411.181 2133189.104 2111581.558 1905653.543 1942702.587 0 0 0 562896.4928 0 0 668782.6682 680360.5387 2423964.208 642495.5522 962978.6732 806963.2093 1951063.316 2854813.752 1475455.983 2297943.61 1670710.195 2447800.383 2878727.596 3327653.768 2626765.869 2106080.47 995071.5179 2609556.801 1535228.898 697875.1866 637104.2613 3025808.656 3225145.471 2144675.971 957994.623 2673158.319 3212892.865 3554866.178 2837005.519 1811485.621 3291537.248 2354067.853 2788189.717 2269218.448 1795148.613 1502356.958 2122397.387 2000554.754 1871789.33 426587.2195 441150.4221 387057.5843 774963.0284 - - - - - 213.7158 113.8 4 213.8674_293 0 0 228004.4574 333817.8248 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 587867.5477 842277.0552 293182.5482 646581.1069 402347.1816 569441.7567 0 234217.3529 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350302.5587 364103.5423 455668.3207 119807.5098 457424.2357 573279.8579 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316537.5591 565993.4683 245342.8938 293334.526 477525.5541 568331.2295 158461.7716 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 470261.7716 529605.7045 264552.5716 0 - - - - - 213.8674 293 4 213.9596_48.9 0 0 0 0 1159895.309 1138918.853 214969.4236 821585.5186 1049154.972 1162744.43 1341635.761 1378488.41 1839113.179 989628.9535 1110108.373 1005008.772 444258.3684 392199.8262 656292.0707 316901.6885 1456231.02 1498074.921 925932.6213 1600099.969 2194237.579 2324769.004 868353.996 1705814.128 1130867.159 1098656.502 927712.4397 1272957.701 1968480.048 1517947.149 442195.9664 1354770.433 1102489.198 1470306.226 477465.1234 1965987.597 1263689.24 3406905.66 1028559.527 1775948.852 3236351.782 2934717.187 0 0 0 0 0 0 883897.5449 977984.2112 1315659.84 1085481.257 948272.8702 727719.4295 711676.0201 2259257.707 635548.1795 1494456.956 1087392.155 836343.6257 879888.8491 1660385.088 283210.5583 679814.3027 2085106.389 3138638.395 276179.8341 3950714.974 183553.8627 187525.7947 781604.5331 1458096.496 1120452.086 323474.5579 630236.9348 732032.916 691137.975 859897.9484 1093786.187 2230347.777 864132.1565 3242376.903 932365.4253 455495.7523 695136.4016 1878769.667 733757.7355 1236219.146 1702112.658 1793436.08 0 0 271227.1908 0 0 0 886996.4819 727446.5399 1415541.578 1086556.598 1864973.131 629781.7215 1109796.333 733268.2847 985545.0739 4619375.364 2151804.793 631950.2594 2403009.715 936567.5345 855631.2264 646477.1604 1049186.229 956428.0821 573221.0908 742320.0998 299202.5237 0 504587.3377 655401.4144 2654295.839 1633885.06 814209.9078 677812.002 2142424.036 2396880.288 1823125.723 830070.5895 2131437.249 482422.1281 2746299.25 610042.2388 687975.8424 819787.1606 1111597.542 1135046.925 1271024.943 1200214.089 0 0 0 0 0 0 751930.7656 591627.5632 1379624.52 77969.28121 286226.1726 467997.6968 1800038.891 1394866.708 2088957.316 269856.5581 850937.9553 1299307.004 3341339.777 3207531.997 739841.1036 531490.971 822138.9275 1570745.147 877635.7051 1034730.619 56684.69927 1966392.105 1723834.043 1025645.09 126070.7544 1677692.157 1703707.662 1530296.763 2080678.962 490429.5108 1440655.13 1527128.391 734067.7689 1265871.209 875745.5908 1316173.295 2436591.471 1246517.877 1174333.977 0 0 1474300.871 0 C07098;C07101 246-Trichlorophenol;245-Trichlorophenol M+NH4;M+NH4 Multiple NA;NA 213.9596 48.9 4;4 213.9603_116.3 0 3762310.796 5313667.256 0 4066309.752 3238618.908 2018195.296 3948293.602 2304456.204 8559450.215 4606236.593 2431956.961 2388139.426 3389089.824 1350868.149 4549478.35 3266059.444 3189278.517 930532.1418 1095612.251 2623767.089 5256565.921 975156.9683 1226253.606 4145400.074 4859751.141 1654693.648 1727140.444 2269310.043 2909499.14 1787900.054 1648407.645 3532385.952 2932030.849 2001016.382 2519525.819 2570681.129 1881945.915 2249921.76 2611347.881 2229278.399 3085009.234 3836009.133 3263082.682 3240966.362 3976051.905 0 3397040.07 0 0 0 0 2083717.172 2258158.318 4925519.193 2150820.552 3214437.679 3221149.232 3987258.81 1777715.766 1191452.723 3069047.275 2793054.211 2880824.588 4042646.209 2279641.667 2355859.333 2394707.059 2509894.715 2431035.106 1575671.288 3631205.53 406981.6777 288488.3659 1628650.639 4099524.305 1543495.626 522972.7755 869400.6956 2660155.133 2207923.43 2010615.313 2757370.134 5924399.221 2272479.032 6364949.117 3192938.383 2050361.407 1619476.36 6024473.352 1412487.447 2766264.194 4114865.649 3655792.535 0 0 749630.4572 0 348477.9816 0 584040.4212 431960.2869 4122209.385 1442288.707 2577390.788 1467547.337 1829906.891 1752594.722 2431611.929 1506322.681 2521644.164 800962.897 4899498.98 2562670.393 834829.4362 1838109.982 997914.0734 2202448.325 2475148.785 2069168.435 332117.0944 432364.7874 2903015.872 1812614.1 5764479.965 6002709.51 1814123.771 2942329.072 10663247.5 7542485.313 5691441.817 3053350.984 4858756.249 1635870.841 5603096.32 1539407.144 1643120.174 1909093.635 3040116.819 4246238.347 2419558.322 1940199.625 3487044.842 0 0 951624.7225 0 0 491289.9271 723748.9888 3480869.367 895156.6552 603398.5695 1657471.604 2219049.988 4331061.013 1680878.99 2767426.334 1178857.764 2805390.956 5291191.811 7297710.32 5370227.159 3144468.347 1984141.303 3673578.582 1555185.804 772353.6787 1149074.492 4875021.818 4600117.765 1713169.086 829258.5188 3308820.181 4701723.033 9317555.826 3147412.53 1585172.355 9010223.665 2524293.471 3688276.911 2525213.364 1700809.5 972650.8313 2558888.871 1901053.853 1580476.094 0 512264.996 511910.943 0 C07098;C07101 246-Trichlorophenol;245-Trichlorophenol M+NH4;M+NH4 Multiple NA;NA 213.9603 116.3 4;4 213.9829_109.3 17793100.06 8152897.264 9205401.686 0 6416552.15 8903998.149 0 23445210.61 14528478.82 8584969.347 6690010.71 0 2263814.636 0 10261689.53 15819604.6 15567163.61 15481839.93 20672267.75 5763700.103 0 4806285.035 3386275.178 14131859.38 2825511.743 4249565.865 6891703.195 7161787.038 0 6614721.46 6986507.112 1563127.631 6960468.379 11762126.06 10941606.39 3664350.37 10794923.1 0 0 9331178.3 20097953.72 10195050.59 9395936.034 3275432.67 0 5214041.144 1767912.676 0 0 2080472.846 2917148.511 0 5527858.853 3971449.075 3321137.225 7155295.88 10087803.33 6987490.375 6899435.712 3524343.782 7670968.858 10873496.06 11064274.97 39991195.5 3188313.446 7238538.9 10050584.75 5915869.134 5240325.572 4132934.598 4988125.004 8005019.776 2200617.295 2074213.684 7449229.203 6938806.879 4681182.153 2234682.517 4046791.455 4611431.683 3088962.833 5678915.831 3776996.63 3961669.868 5418979.833 5100885.894 7854034.897 2841895.039 2192834.092 4569218.78 4732286.732 4936697.526 2604456.06 2812238.942 3337301.104 0 4266103.393 0 6451290.069 2321945.211 0 1252172.816 9982662.064 10432728.36 6770641.048 5663019.879 17135093.82 10105350.1 11767038.85 6593482.139 2160866.021 454010.7396 10634127.19 15042307.21 1229451.614 12713782.81 10503489.32 812428.8278 6166323.542 4852084.306 362197.0147 141872.3391 13813149.55 6730184.273 3833125.837 5475617.07 5424701.186 8570944.935 9410955.71 5260960.757 7818813.782 5535293.62 4218680.306 9347859.687 6233689.228 658034.3563 0 4373259.335 7866309.225 12348525.77 1610329.555 13197299.47 5427056.873 216913.287 0 6160543.678 620674.8323 849434.1909 1252751.574 7847583.471 19567712.32 11555354.1 1236726.547 18703364.22 7570142.94 4403167.394 5582662.954 10197541.67 5187873.416 6840504.86 7747790.675 6856940.784 5959268.922 4697982.611 6787373.683 7232345.197 4524970.962 1221122.293 1481807.903 2289678.401 5573306.477 2940901.779 1600051.62 10385364.64 5379237.249 7132027.576 7670865.384 2749893.4 678334.2426 7272850.181 1534556.283 1550627.64 4261785.025 5581154.555 7758275.032 2949064.297 7714338.556 0 1895038.488 3403451.53 4263919.265 - - - - - 213.9829 109.3 4 214.0038_290.9 0 0 0 0 0 0 518114.906 0 0 511143.9021 0 0 0 396578.435 675357.1362 727066.2799 863407.9502 558554.7622 121843.7597 505475.5179 157144.6343 0 215169.6562 0 0 0 270711.9484 645504.7307 760940.8201 1039333.114 907854.4767 580297.225 0 334438.2915 0 409182.2752 280554.9015 0 247369.6291 476158.3393 563188.843 899406.5277 841902.6742 816585.1368 368244.9493 0 0 0 0 0 0 0 0 250518.6454 393706.9149 610870.3094 775683.274 589062.372 436943.2992 422175.6792 371049.8846 473324.6985 0 1872376.81 551497.2127 494586.8569 474597.8733 429540.6772 318522.0185 375720.3598 474935.3273 400590.4661 356027.0259 408803.3957 377741.368 410633.9619 707028.3336 648793.8249 697360.7286 699302.0763 773362.4357 858047.8358 663089.8685 339928.1696 420206.462 410890.8264 286263.6895 492079.0602 419285.1405 316347.7276 313180.3512 322432.1189 0 417606.3473 0 0 0 0 0 0 0 210590.0801 464865.4789 322537.7766 0 559513.0385 0 0 1176289.137 325322.239 611219.0173 545848.7232 597486.2481 568700.5275 860620.6723 1045706.165 360609.3527 0 0 244672.9231 313319.7998 219812.3712 639962.1699 0 0 0 202022.4151 834450.868 0 757878.8725 369143.0783 379359.3889 0 675512.1695 0 416648.6348 521146.6506 538459.1553 99637.55341 0 0 427602.6941 0 0 0 0 0 0 0 98429.88161 0 620036.8995 0 663749.4604 0 411076.1371 415326.3898 237136.1318 859405.5558 302714.3953 0 0 0 0 0 0 0 251571.7441 622690.2381 0 429151.2745 356682.2682 321730.607 0 0 0 0 0 0 0 554327.2968 0 0 855260.9456 635723.3755 449465.4607 0 0 0 0 0 C07752 Alendronic acid;Alendronate;(4-Amino-1-hydroxybutylidene)bisphosphonic acid M+H-2H2O Unique InChIKey=OGSPWJRAVKPPFI-UHFFFAOYSA-N 214.0038 290.9 4 214.0062_71.1 20454193.91 44685472.52 34879993.52 37427314.95 7054547.282 7163651.331 0 528406.1835 338666.9941 170989.7664 488155.6264 1505306.575 948327.7825 47064.77801 370865.908 813906.1243 1723662.581 87063.1977 1776351.995 0 0 793215.541 964519.3827 430491.9131 6818165.428 7190290.059 0 1361860.146 237168.2323 66052.3868 0 0 1187885.347 849359.2499 875634.6704 399374.7847 367025.3302 1874699.459 0 17253.92945 0 91599.87571 1860778.172 527011.829 7424131.153 6851374.567 38320920.49 38982181.25 56057301.26 54601316.06 36052443.63 36619487.23 2857041.416 2856313.368 1231591.84 1414466.503 1381762.778 936746.0694 867463.4014 1271527.65 1077512.115 1228568.045 5037088.894 1198991.437 1251738.705 966056.3074 898374.9082 1325508.239 0 987514.0941 1000019.511 775958.2787 2611729.476 2674640.638 1412628.074 1011977.802 1120068.896 1029161.47 750769.357 973638.0296 1149237.448 793881.3289 1542946.418 1874412.548 1042964.729 1042787.731 1368837.971 1365921.421 1057116.754 844045.9895 1006359.628 1628515.554 6866923.669 7010441.473 33692491.66 33686894.42 50849078.96 48792867.19 40023128.62 38674103.1 2058520.268 1986271.629 1304629.767 695884.0747 1890024.985 379151.0952 400230.7378 0 714421.7018 733959.0407 1165037.071 710165.5432 1100354.737 2701674.123 725120.9445 1018023.955 674737.9786 1790754.146 858749.3792 1074417.722 2013060.234 2094875.498 832903.6534 1112953.611 4957128.531 3032640.465 491701.2298 1053416.615 5184039.38 2587414.768 939976.6296 1146473.489 1308936.493 268336.36 1387322.575 274120.2786 410891.4956 800628.2685 1037410.935 657788.0763 6651400.972 7001412.405 35740005.96 34910643.94 50543739.7 40385989.06 37057645.54 35855839.3 853642.2435 850098.9276 2016811.89 0 3024144.328 0 423386.2386 322876.8491 321546.3168 753048.0634 436070.1217 480698.5861 720271.3181 879883.3169 73839.77142 1507191.905 0 1192684.697 0 978116.2404 1047923.928 546741.143 1690586.766 1762614.393 347100.1214 956381.2316 3549274.19 725028.8923 1518056.19 143391.2987 2531324.147 360659.816 1536550.553 1010702.654 1357081.818 0 0 4834816.315 4771736.777 33288508.73 33141942.68 44226656.56 43804885.7 - - - - - 214.0062 71.1 4 214.0228_111.5 301685.1468 0 0 384229.2702 0 0 0 0 0 294656.1906 0 1169476.09 675572.9674 0 0 450153.4327 533190.133 0 0 0 0 0 680124.2548 0 0 0 301639.7114 0 524171.5775 0 360785.7136 0 240410.1741 415189.6721 0 0 532126.369 273809.4804 3522470.236 0 1118604.55 348589.0278 1370795.059 0 0 0 0 0 0 964005.4404 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3112622.814 0 1077013.531 0 0 0 0 0 320243.4897 0 544686.2938 0 0 518212.9451 0 0 0 0 0 0 0 2685448.244 608435.4789 1136344.68 0 447762.3409 0 0 0 0 0 0 976141.385 771522.1952 504534.9547 373427.5435 449809.8074 448054.5785 5653764.782 0 823703.0201 0 0 0 1566045.924 1014124.721 421980.8275 0 0 0 730107.8166 507472.2371 921568.9858 0 647026.8713 0 552022.135 488901.9024 786036.666 805666.3039 0 1177039.676 1380192.624 667253.4866 0 2126254.876 0 925008.2641 0 0 1272877.937 0 1134328.428 1591610.312 0 0 0 0 633535.0939 698255.9556 894942.9146 601303.538 0 0 0 0 0 1815724.35 333166.7043 0 3066034.391 2857742.467 0 0 0 0 0 0 0 0 0 0 0 562976.5256 0 0 0 0 548642.9108 0 0 661064.0157 0 0 2017641.358 0 2271285.403 1108230.026 0 0 1725093.814 0 1015342.68 913766.1662 856565.967 957386.7508 1441023.667 C13482;C17388;C17477 Phosphodimethylethanolamine;L-Galacturonic acid calcium salt;D-Galacturonic acid calcium salt M+2Na-H;M+2H;M+2H Multiple NA;NA;NA 214.0228 111.5 4;4;4 214.0564_84.9 4732181.42 10681265.48 6294796.453 7010236.485 1603447.319 1633715.654 0 41250.07149 5825391.188 736333.6167 828411.3662 1197783.959 1128819.868 971978.9892 384313.5977 1186037.095 548516.8504 180556.4416 812063.8148 61019.05523 1931981.312 510613.9037 0 680893.5055 1448688.994 1682085.815 5640876.866 1214119.293 617271.1194 198558.668 1232809.418 237576.8604 823167.1355 2103386.518 1263037.648 3260131.29 868770.2968 360332.7623 602946.3616 1203184.893 665313.7976 1246933.915 1209193.78 815485.7783 1614977.722 1562047.776 6960806.057 6570380.049 10740608.02 10404084.43 6654499.56 6450817.638 798297.9406 863117.6609 803861.2396 750882.5679 1081532.007 410844.55 538875.9646 898579.3926 545212.8765 599117.2635 756082.2953 606472.626 462224.4079 438887.4579 1155283.795 410453.1374 9053944.9 1748849.877 551977.0259 1023406.833 862761.0497 861956.9344 1034159.215 5176807.035 830583.3349 539564.0073 732615.5569 1629622.993 1065453.795 620457.8456 965713.1963 1580216.575 1292722.417 4169449.305 911959.0692 1158660.342 449865.4337 871707.0375 648210.0601 972781.1408 1600273.602 2107105.365 6038567.689 6582263.472 9467947.198 7356199.127 5774997.246 5496346.225 550819.3444 575190.8302 1359552.735 3795409.14 1778773.516 475120.8659 1221971.809 541158.4981 650288.1821 13636496.27 778396.6695 279360.7624 999600.0758 859677.5559 677826.0408 649716.0413 671550.608 945362.642 701267.0155 820348.3922 518265.2898 181863.2907 675427.1337 507496.7235 1370209.969 5699862.674 257857.8859 4647429.577 2006492.806 453757.319 1880523.341 1354137.654 2950348.267 683702.9184 5733902.253 444084.9443 1209371.206 781274.8309 582033.7925 540841.3009 1104727.409 1025598.721 4815066.836 5051723.643 7405053.76 7812145.311 6900113.112 6822493.034 624647.9712 591908.6264 1246192.534 301855.92 1296056.839 391840.8934 1316103.883 405521.4508 477224.8726 828543.8923 640258.7312 1273286.65 678220.8587 840783.1406 440750.3663 468152.3566 0 1554804.261 0 514423.4565 504372.9525 695876.5945 605155.8648 0 501497.1802 1518921.34 1711215.91 1188225.647 838103.0867 653772.9683 2254294.495 309189.3206 1843665.743 437038.5622 911973.1035 8249232.498 1634981.566 1144532.11 1157784.584 6861957.683 6792664.497 8647552.937 7160204.387 C01152 N(pi)-Methyl-L-histidine;N-pros-Methyl-L-histidine;3-Methylhistidine;1-Methylhistidine M+2Na-H Unique InChIKey=BRMWTNUJHUMWMS-LURJTMIESA-N 214.0564 84.9 1 214.0657_110.2 0 0 0 0 1821132.238 1740847.647 612700.0791 1168392.549 1002597.747 1530270.509 1000856.533 1050848.963 243998.8257 2084275.802 0 1478372.318 1487308.388 603040.5201 1319180.094 1185824.781 1486455.666 2088048.965 976934.9718 1047086.608 1013545.673 541308.1764 965513.4973 1367302.991 1612713.846 0 1331861.623 1546680.45 2132837.694 1075398.116 1602391.685 0 1710353.951 1903429.751 1278245.203 1048805.598 1443792.804 1149257.157 1747773.231 931227.1545 962049.9444 1075741.671 0 0 0 432887.3907 0 0 566332.6732 293534.1702 0 1065691.013 1412438.839 1420642.652 1668502.586 1167563.969 0 0 1865120.636 0 1403625.065 0 0 1354242.03 0 652017.7934 0 1581871.003 0 294761.4765 1194848.675 2251939.644 0 0 929431.8996 0 788736.0821 0 0 1269441.184 1720209.609 0 1442330.932 0 0 2399078.962 809042.0099 1656040.117 458451.5395 1207760.38 0 0 0 0 0 0 447175.4996 583251.1092 1437294.286 0 1434867.695 2585141.341 0 1494915.848 1184374.664 0 1481308.287 1009897.882 2085309.019 879015.2994 0 1000142.947 992517.7988 1858426.568 1434132.41 1237275.754 357647.7854 0 1052422.929 1235380.152 0 1328758.998 0 1479302.692 2188120.44 0 2300141.758 0 930307.2797 1302854.238 2132038.196 1294276.208 913761.5663 1156674.732 891293.2194 589802.0232 1024407.363 726552.2422 362543.2613 0 0 0 0 0 355556.2472 513431.9825 1518016.102 556034.8917 600447.2011 734623.2722 1526208.59 736088.2433 0 1515214.418 1320193.824 1302590.881 1929164.223 2485777.813 2249238.769 1289910.975 1108699.686 733200.9446 0 446981.3045 407505.3181 2330520.394 1190450.39 1312592.113 776959.9871 1018574.11 1851015.918 2452385.262 1287663.658 1463340.465 2015032.986 1251923.741 797282.1154 793422.871 985674.092 683358.7948 873403.5383 1031540.056 1002799.592 0 368380.1572 0 0 C07458;C10661 Sulfanilamide;Sulfamine;Prontosil album;Dubamine M+ACN+H;M+H-2H2O Multiple InChIKey=FDDDEECHVMSUSB-UHFFFAOYSA-N;NA 214.0657 110.2 4;4 214.0893_22.9 99370.01666 1513358.186 381689.6164 1588740.583 3848780.666 3519101.047 112457.911 100721.7433 110826.2974 1361950.636 145446.4018 0 129807.7198 230822.3231 210917.3895 212775.9775 213673.177 257460.4456 161057.0372 107662.8234 282362.8643 114411.0475 113330.2445 38160.65436 3233679.704 3863176.627 5000144.688 887446.592 199350.9466 403373.7692 196343.3187 118544.295 144269.0262 96946.45033 77257.50385 104324.8537 391403.3987 107033.0778 68284.063 163810.5116 163086.2174 174036.2151 145409.2474 172732.1965 3353063.911 4622172.72 415743.7305 656296.8568 921611.0127 1474825.916 464547.3843 1587035.886 3343299.622 3627795.097 320233.2047 245552.5584 158268.6305 214063.3674 203339.1382 282903.8381 418704.4382 189214.5043 745914.1137 1641723.204 262513.0112 136981.298 162690.2522 217958.9125 118214.9442 173673.7333 159393.7738 176971.8229 3410207.868 3739030.094 345185.8331 1276875.122 228794.4799 541450.2815 280345.4783 107362.7808 238738.8589 846158.0562 235141.0748 326048.2448 157224.8557 0 145035.6682 232617.6794 112199.1411 190421.0163 159237.9649 166616.5724 4602563.697 4927627.173 1233165.485 169528.765 412581.9697 973865.5404 1061656.318 1423074.411 4198568.252 4469271.167 115315.7056 2214784.897 186661.4275 0 480931.5319 135918.1868 69267.32319 299567.969 1050964.863 194812.3616 159657.7393 169596.7887 161317.6385 204211.6751 120987.7316 113861.3744 89671.72209 10093.87537 3651622.261 3051450.474 53442.23447 9625.157307 70778.46868 0 226998.0523 154279.19 181136.2358 0 1022852.144 0 0 133186.8773 1819186.854 8935.899914 1737277.509 9986.196895 51612.85206 42480.91137 3640027.535 4046526.632 418519.0925 112770.9619 834909.2537 989959.3618 1141395.711 1323543.588 4871696.266 2874640.646 162689.6882 141752.7215 126060.4273 204180.0615 251850.95 202410.1218 37001.09435 290652.7424 343561.3496 191390.0877 138825.5135 146191.4785 123265.7086 81303.38797 107079.5075 214385.0302 121937.8878 3566877.754 2613660.913 316194.2607 210945.4328 217330.5379 146707.1619 199516.5851 488655.7806 1148303.453 202779.0422 109385.8092 310508.9333 108917.7048 400952.9988 250866.0642 662138.7855 182066.4289 0 3521590.209 5150216.555 436690.3361 1174409.698 1326750.048 174997.1009 C09116;C09261 Archangelicin;Disenecionyl cis-khellactone M+2H;M+2H Multiple InChIKey=RVGGCRQPGKFZDS-PVRNWPCDNA-N;NA 214.0893 22.9 4;4 214.1072_11.7 193409.3666 141456.1135 118990.1284 0 0 58474.34533 0 0 0 144900.3804 0 228248.587 0 85495.36389 63633.7478 0 0 68686.27239 0 0 95396.19998 0 139695.1731 93070.96989 1227054.194 244126.7382 0 0 0 0 0 200572.9414 0 0 0 0 102485.9781 215955.7221 138655.6585 82967.19306 0 94259.98632 86450.90304 0 0 0 0 159587.6067 0 95402.28495 158497.3405 76210.99223 1100777.683 455759.5143 105861.3148 101834.3315 139410.0719 120755.8529 42860.24302 72542.16786 106877.0311 0 0 112773.8145 97152.58905 74112.56953 92023.47712 0 0 86319.26997 90204.86606 90278.93385 659809.0245 673023.7052 0 0 0 71835.06739 77050.42714 0 64110.29102 0 0 0 99138.92249 0 104880.3281 0 0 64411.66462 49038.97779 0 921010.8848 826964.2179 83586.66243 72688.82208 62184.52857 0 0 0 865393.9168 773916.2507 73856.33892 93633.13829 106238.2732 64570.09628 0 62141.96042 83523.55563 0 0 0 0 0 0 0 94303.42887 84103.62305 0 84492.6297 895394.4763 956438.5404 63047.34756 68515.81705 0 93809.5683 113079.4541 78186.76317 63527.15111 0 66756.2505 0 0 74435.68916 83636.72902 90218.4288 119665.8874 82063.05945 80313.39019 62998.29141 737704.4944 755026.4782 91625.85254 62695.34819 158081.154 154726.6854 70146.49549 56739.32003 943118.0763 775835.6723 47683.45834 77965.68824 52439.54141 67385.43422 0 152987.0683 0 0 0 0 69832.39311 73898.60393 19231.86184 0 51149.41566 0 63583.71228 757545.2355 876537.4553 0 0 89616.12645 61937.55724 100630.3239 0 0 66564.19101 107736.7593 107567.6541 70707.61721 68886.59205 35881.03509 0 0 0 676512.935 729632.9238 100746.147 70066.13559 0 51265.06404 C07429;C11839;C12819;C17904;C19255 Phenazopyridine;3-(Phenylazo)-26-pyridinediamine;N-(3-Oxohexanoyl)homoserine lactone;Kainic acid;alpha- Kainic acid;Kainate;alpha-Allokainic acid;MeIQx;8-Methyl-IQX;2-Amino-38-dimethylimidazo45-fquinoxaline M+H;M+H;M+H;M+H;M+H Multiple InChIKey=QPFYXYFORQJZEC-FOCLMDBBSA-N;NA;NA;NA;InChIKey=DVCCCQNKIYNAKB-UHFFFAOYSA-N 214.1072 11.7 3;3;3;3;3 214.1184_91.9 0 0 1646991.603 1783710.009 3874654.275 4039242.058 0 0 349021.3944 0 24257.80341 720627.8806 0 0 0 0 19664.446 0 0 323451.1649 0 0 0 0 4318589.915 4276421.591 0 56894.56875 93466.59401 0 0 0 73199.62636 0 57390.58289 0 0 0 227703.5503 444594.0601 28964.76851 0 0 0 4289889.558 4419082.287 1583282.39 1501755.723 0 0 1469881.638 2590820.953 779859.5327 941514.1801 230497.6026 0 151372.6045 0 0 0 0 411360.2271 143013.0075 0 0 0 0 0 51838.63742 313997.8299 0 0 1222883.454 1308827.224 0 0 133005.2689 0 0 0 55859.04017 45303.41159 0 56113.91555 0 1998452.681 1466714.765 0 26618.59967 0 0 0 5310726.915 5098662.704 2132638.653 2277673.005 0 0 2449108.53 2692732.778 607131.8934 438767.1852 0 0 0 0 0 0 0 430884.954 0 0 0 0 0 0 0 0 527210.8564 0 737851.2333 727569.6183 0 0 1705306.626 0 0 344641.0017 0 0 0 0 0 0 0 0 0 0 0 0 4743807.492 4412414.578 2075026.153 1918567.04 0 0 1487072.946 1700432.883 737455.292 711028.279 0 0 878599.7099 0 512719.7416 940156.4127 0 0 1005043.31 541142.1436 215072.8301 675867.9881 0 0 0 429429.9629 0 649102.7003 712853.699 0 0 0 0 7133846.523 712789.1707 571928.1453 1114356.3 418926.8127 0 0 0 0 0 2371007.653 0 2788474.697 2861813.475 1550748.44 1394896.551 0 0 - - - - - 214.1184 91.9 4 214.1433_18.2 7074364.224 129348.4451 6485968.728 10896384.55 1524221.055 2338654.634 1615194.386 80494.26547 83787.7643 102429.3212 67262.08895 17850258.05 1335063.236 78946.93966 103718.5139 127126.88 269522.8336 2332213.826 81252.46249 84090.45393 2566374.08 109724.804 465101.5759 72111.01477 2943231.505 1946996.349 11001456.15 1720570.882 7684221.593 230671.7729 5967081.375 1012390.569 3007339.843 1814238.225 13396207.97 140487.939 140077.3563 79969.89804 380966.011 95943.95653 2535540.612 896890.9083 629346.0499 1525594.942 2312688.135 2439710.991 5762413.475 6228168.855 225439.1456 0 6081561.175 7162977.577 3286174.517 2524794.844 15586928.08 0 522077.0281 0 0 1526182.191 0 0 970008.0217 1333858.04 1499469.148 2173087.511 2898216.118 4773200.044 4941872.018 0 0 0 3594928.954 3316545.138 5374045.008 11848275.39 0 0 0 10648301.19 856599.9516 0 15114299.22 2236376.706 0 83130.14842 0 7716341.196 1544649.606 0 0 0 2878752.494 3375154.177 5152468.893 4338196.277 0 753159.6442 4992056.471 4512626.469 3940889.692 3910077.434 428045.5467 20999204.82 495648.8643 2754618.06 10922326.11 429454.6361 421775.3523 451308.2057 389529.2724 450401.0488 1203356.748 1079242.094 1238913.11 409565.3575 433295.3878 446133.8288 398514.2786 433304.266 4679013.171 4186051.915 4516402.219 432898.0905 1398081.242 428084.5471 3231925.55 1144608.118 533601.3759 7190222.696 428580.1382 13350863.24 437532.1685 405056.525 4030249.237 432307.3764 562876.4459 424911.2422 785065.5007 411587.3565 3801906.672 3537534.984 4640452.506 4002998.386 458102.5281 971785.8504 6921262.358 6403586.027 3325877.038 3677640.405 684248.0672 722261.9742 3191383.578 2513285.667 1902826.513 934665.8199 770399.8806 773025.099 699953.1687 661792.5327 679010.5329 684248.0672 692626.9219 674861.3135 732701.0358 2594556.717 681560.4365 4386308.053 3593960.78 682919.7049 690244.1513 705625.1888 684345.2864 679776.2841 658958.7731 640817.7906 649684.2415 672087.8658 664138.9961 673807.8055 837901.8109 676206.4792 685613.3368 20584235.23 16160473.93 2838553.201 3228667.741 6239161.056 5410430.698 718548.4409 5912111.47 C11844 N-Heptanoylhomoserine lactone M+H Unique NA 214.1433 18.2 3 214.1803_11 0 36839.52645 36381.97174 0 719747.9804 811798.461 470709.7204 38312.92354 28900.16692 24545.74598 34136.45742 0 61883.42601 82991.34169 56946.09151 41014.37111 783922.7893 23335.93688 15098.12805 0 5943.182991 15078.87326 13054.48504 0 631843.969 951294.983 0 19439.98271 0 0 0 6660.981435 0 0 5275158.368 0 25013.13076 1818098.575 47784.25526 14972.97189 62130.09005 1319739.313 509712.6361 41802.29754 827241.0083 1054369.34 0 0 23563.44747 213523.3084 0 0 217808.716 220149.648 4254371.519 239079.0791 256795.299 221302.9138 4648142.99 181896.7137 168543.8984 227861.8151 160462.012 218720.8382 260402.9161 211658.1921 236409.4697 214831.7167 208041.3789 208198.7353 191732.5111 177743.7988 211773.6549 218317.9105 213014.9654 190007.7214 183926.3389 215918.7361 242368.2368 0 182867.4188 215966.0793 0 186683.8227 202110.8815 0 205541.3875 202304.5116 213664.6566 156275.5481 171683.5335 163675.0459 184160.6705 227398.2608 208419.1024 176966.2129 209551.5917 373923.993 489021.7857 268852.4353 442108.7181 373724.7849 268151.3598 385396.8375 548441.3567 509805.2553 0 422687.216 378941.8129 526184.7736 620862.459 444837.7829 525839.3656 457879.4977 457710.2136 314736.9738 361534.6204 292394.8936 0 275620.3791 461152.3234 378834.0866 0 534334.3491 223068.7834 481162.045 256661.4159 472980.8356 398200.8706 0 426594.4296 0 246045.2514 338404.2578 0 333320.6052 360946.401 262746.2385 291286.8523 421425.28 319499.1576 338168.286 402204.6959 307250.8551 489479.1947 250099.0211 222787.1902 0 253819.6599 227677.781 191702.5571 243807.4688 202281.0943 229685.0097 204568.8348 205570.5862 0 0 248967.3934 228295.226 204098.2991 159840.7947 3707395.913 163843.5421 4560957.829 217772.0459 195581.2831 141878.4661 209226.2868 180734.3906 189187.533 199583.4981 195581.8154 179689.5245 201881.3519 172921.5814 183026.3893 190345.2425 220473.9003 204675.2908 159418.1642 118046.1511 226819.7452 255840.1957 0 252333.5335 162340.3827 175580.5873 0 221258.2153 173739.43 - - - - - 214.1803 11 4 214.2531_15.5 0 198630.4297 207117.4597 213154.1932 340856.5372 289378.9898 1323386.024 230438.6264 244203.068 220608.6591 259383.1101 261448.9489 212638.4441 205737.7466 251864.6863 265375.2507 211202.2349 201717.2847 258878.5537 238068.4435 221215.9034 237281.7619 246790.8739 232370.5091 318597.071 454883.8031 235473.8864 198224.1197 223362.9332 217198.9947 186231.6661 205306.3864 227065.9154 203475.0598 0 0 297128.1949 244085.8119 210207.6902 222533.7906 210206.9796 292477.0374 251742.9887 192693.897 691608.8884 296415.0648 198273.5094 177803.0865 168718.9388 154278.9599 145405.0814 154251.2179 615340.8585 1111012.901 215232.1323 246518.5772 376965.3033 232786.4371 231091.95 589145.5893 173590.3567 207467.0436 233611.8728 890399.9379 205159.8589 327453.405 280562.0128 279041.3953 260408.5648 246005.8695 169358.4412 148945.0788 646947.4489 532682.1697 220783.2021 291484.6452 187115.6928 302354.1672 232595.0619 163642.403 198991.9378 211989.1374 188642.8378 219362.5745 188344.6484 218425.2807 172512.7211 196538.7738 183764.6969 206649.0256 183551.3654 350729.9788 527862.7766 335809.8285 136721.3913 150927.0739 186327.0486 161219.5739 161381.532 132743.8332 818314.7806 775138.4799 177404.6384 172715.2438 255132.4633 252598.9268 272707.2768 207346.067 233985.8338 194857.8153 201521.6211 198627.8789 273955.2283 219912.2737 188223.5785 269521.2034 268967.4543 196195.8182 315620.8155 170862.4692 859036.8439 686290.6474 252007.5443 211987.7478 156941.4589 223049.9612 307558.5244 233510.7117 196908.1654 211145.0277 295529.9382 277099.6361 274634.6462 159946.0854 191375.3786 260932.0442 351605.7703 194834.2944 201492.724 171046.6042 733900.301 517399.1898 149658.7175 141215.3879 201442.9941 216342.6721 191814.1851 191507.992 419168.1581 369997.76 176968.6323 1185682.402 273147.6064 204820.4982 370376.7943 274060.7226 231208.7766 0 182913.253 851741.4905 207341.5834 213166.7967 216986.0158 196219.2555 170483.9462 197956.2575 200716.9382 307571.5678 410821.0792 196586.323 221549.7759 167766.9702 170913.7092 189237.9487 195047.8132 160752.3645 199757.2557 189593.5697 207416.2456 188739.2467 180574.0106 159282.7937 195495.006 886073.0996 362501.3619 258779.6836 463093.7312 180187.6922 183838.336 214891.8319 208509.9039 - - - - - 214.2531 15.5 4 214.8362_59.1 22961554.69 46793066.08 41859735.36 41410526.88 28344747.72 28796895.3 25807931.43 28254095.7 23104327.45 26702694.77 28912954.86 26009774.67 25343881.81 25845488.6 26902156.54 26697021.19 27410410.53 27258541.16 27518844.53 24098009.7 24695460.89 32148963.68 27305145.47 26797712.46 28390447.36 27849030.87 24597155.08 24665059.09 27168351.59 27838524.42 23645499.85 27032698.22 23889701.15 26884717.09 28255785.85 23184365.84 20171826.25 25090105.97 26061311.03 29106449.51 27239227.18 30479223.66 27197848.23 25287796.15 25542692.52 27405980.9 45408986 45406150.59 48100258.72 40435433.33 46303583.84 45233255.67 28827156.05 27890176.85 29404935.03 30096769.73 29464047.59 32062543.29 30530881.41 20238351.22 32700871.79 31703191.76 36721463.11 23357153.52 25820933.58 27977647.11 24162860.85 29888797.59 26290065.78 27458980.25 27767698.15 27920694.9 22914892.82 23361569.58 24809574.27 28444267.11 31072737.41 21494725.66 21851547.98 26633272.84 25843028.21 28280135.52 18286090.41 24781321.77 25194184.88 22658542.3 27219004.75 26295630.96 27891922.68 24853115.35 25611375.86 26534419.29 23519799.81 24891269.86 43331883.2 44062410.93 33220889.65 34483435.52 46158008.1 46352729.31 23888270.73 23225479.27 26528298.52 27193760.98 23967882.41 27237826.67 23868420.05 32000685.62 18513600.42 15321857.47 31953412.59 26157140.96 29325836.16 25078685.32 25093923.66 30430348.62 26794122.79 27630240.33 28634664.84 28735896.62 23627772 24213963.35 23144667 26907651.69 32734286.48 26325568.84 30724450.34 29035402.85 32642984.77 28311605.39 27867762.48 26214119.9 28207501.89 22166807.69 28619078.95 27026205.46 23585928.16 25646147.6 30676765.18 27579118.75 25481880.86 24080583.35 44526585.3 45924109.94 35942141.37 33570990.15 42467609.65 44528618.95 24703235.99 24775803.85 27560151.28 23834967.39 30672742.54 26760489.63 26173738.61 26227809.09 28355816.2 27671268.44 29732901.17 24974462.94 25768600.08 25009304.13 24292581.33 25106901.99 25599787.03 25460157.75 25935472.19 24106996.56 24751171.6 25527685.25 28972855.56 25154417.07 26078254.12 24662599.76 26889408.41 33788265.47 28698610.56 27329740.37 27940432.57 24740768.79 26458979.38 24402348.84 28491928.89 25977918.11 23198952.21 25419982.57 25224001.69 46671687.19 47948164.94 35217427.74 29136231.83 - - - - - 214.8362 59.1 4 214.9177_150.4 6221111.114 0 0 0 10826947.81 10916030.9 0 0 0 18035890.17 0 0 14143692.31 0 0 0 17566295.12 0 17932692.69 20579029.55 18488016.41 12541537.01 22217300.72 18347604.05 14607921.69 14906266.66 15756872.44 17973106.76 15002508.47 15260751.25 15709325.01 18139014.79 16914541.07 18276151.76 16643105.68 18099582.44 18183361.3 17502456.34 16421071.52 16478872.47 15471058.85 14116009.2 13256925.03 13908184.04 16909830.1 16114541.19 48277871.06 35109283.35 50888265.32 47599165.55 40631761.84 42789856.4 23701398.44 24483238.24 17225215.63 17039926.8 14484279.19 18234789.18 18455582.02 17504471.24 20068815.02 14726465.06 11713323.32 12479597.12 17168766.56 21183760.86 20338848.53 17304470.98 16719247.98 17781714.44 21404873.31 18429762.29 20736722.48 16057566.41 14908103.38 16589390.83 13621278.44 11112439.55 9989587.944 11333487.82 10648132.45 12011361.26 12047547.13 13522439.58 11812126 14246289.14 11919230.29 13853202.41 17337116.18 16075089.26 12719141.7 11409503.59 13897902.67 11811114.63 32642483.14 32401936.66 37714989.12 40030126.76 40971788.37 41008802.94 17829244.86 19067706.86 14754334.56 16191997.31 18097476.89 19235602.97 15831612.69 16810197.76 10047108.96 9808463.518 13207507.43 15360182.55 9398587.494 10368456.18 8808610.508 10629207.85 12534717.96 14249809.31 11199821.26 13789119.3 14971436.88 17603863.52 17571984.84 18717745.73 44756239.84 13792282.47 15048630.56 15237218.74 15970887.6 25060319.52 9530277.256 18563383.43 20769466.68 22576259.58 22497688.2 14870718.26 12603129.64 17144501.56 14141584.81 17044770.2 13959887.46 11117786.92 34807018.9 27583957.19 30528093 36486927.75 43548284.78 39915173.7 18127245.94 17662639.57 15658280.31 17700793.12 16209689.25 13943487.93 15093757.37 16032283.08 15171454.07 12528551.77 15045196.65 14761280.41 13739127.6 13024358.43 11754005.92 12803537.72 11164560.25 15132743.95 13421369.29 19654833.33 17230124.57 11259098.33 11959251.72 11672561.6 14009119.37 12340816.76 12767968.2 23774296.4 15015006.29 15294146.73 32235628.65 16738945.35 15677342.65 17243229.62 15686718.67 12120408.58 9748236.164 12835931.45 14816293.6 35415455.86 33757024.77 40087639.79 15763101.44 - - - - - 214.9177 150.4 4 214.9178_294.4 2074832.22 0 2046670.651 1853418.035 2866636.443 2755794.645 5210909.198 2583259.469 2552631.245 2625977.446 2392063.438 2224778.055 2681746.809 2572761.267 2590294.358 1582135.799 2092675.425 3073836.59 2220307.425 3028667.878 2429728.213 1719453.611 3312468.767 2513456.047 2314603.237 2280917.894 2854420.982 2242534.872 1800365.219 2037588.315 1765585.893 2227175.35 2012425.579 2406832.912 2308358.032 2257541.085 2342249.933 2202134.446 1964555.55 2128991.756 2142716.255 1636481.404 1172847.13 1354029.513 1690320.028 1863305.7 2391197.61 2510242.764 2555364.404 3935395.092 3373363.122 3338288.266 2834473.689 4164357.865 2477633.061 2940512.583 2301819.242 2814127.657 3064055.219 2745346.273 3813840.521 2824559.197 2275661.411 1304401.204 2216532.89 3067209.503 2207810.125 2592990.256 2353088.379 2441281.774 3033448.033 2056709.934 3700446.537 2668876.873 2131743.309 2180766.348 2291171.202 2370115.3 1605927.886 1786591.683 1795044.968 1577877.812 1714180.501 1804230.493 2026263.651 1762759.095 2075090.794 2229625.213 2642664.428 1834012.561 1804979.083 2067107.136 1867181.765 1471430.448 2590626.096 2556443.728 1994369.897 4350030.325 3458112.57 3421823.004 3922448.071 3194254.079 2122901.376 2910884.463 2344763.747 2704234.311 2595871.221 2510959.091 1779871.349 1714447.099 1593875.96 2440130.904 1302734.188 1753708.872 2157815.674 1664571.726 2400758.297 2349537.542 2080131.901 2465180.464 3045674.457 3916536.451 2573639.861 3036009.803 2260534.477 1696926.853 2566442.637 1704081.321 1213458.394 1633470.653 1276699.981 2207087.474 1405230.076 2828636.941 1936559.783 1929646.496 1881978.276 2320430.256 2035968.893 2256256.326 2437862.314 1971282.298 1698413.787 2530589.77 2382870.261 2719348.084 2680550.618 1987098.452 3342890.453 3616722.043 2057182.896 3465000.095 3030398.184 2452023.394 2284064.376 2235919.96 1891257.127 1757264.776 2110182.04 2134924.617 1793433.268 1759755.534 964292.6498 1143900.087 1822455.563 1911508.197 2373254.869 3487544.776 3310966.678 1943549.473 1875269.347 1993845.713 2582479.969 2086973.418 1924220.92 1834549.704 2198314.657 2412954.852 3963171.692 2516297.379 2287553.723 2661024.918 2354817.76 1882385.543 1442407.467 2082547.626 2439853.181 2704300.32 1979823.324 2821084.155 2865790.296 - - - - - 214.9178 294.4 4 214.9428_218.8 914937.1603 0 0 0 0 0 0 909980.4637 0 1065794.927 920661.0635 1061382.085 0 767174.5833 1591777.424 0 0 977785.6126 0 1203241.345 1213438.383 1139278.332 1179858.753 0 0 0 1154063.475 1174948.679 0 599220.7785 0 1174805.148 0 1257912.444 1070708.173 621675.3025 0 830443.8642 0 835056.3796 455676.9835 0 0 0 0 730998.2165 883436.775 0 665666.0457 397400.395 469348.1903 605086.492 340911.7871 754804.6048 991853.2831 1168663.25 1095720.414 1004559.022 1227164.273 1138062.384 1313872.467 1171611.778 1217731.297 1664617.33 1411593.916 1487662.601 1159613.976 892470.5625 735258.7005 776677.4729 1005615.95 1308440.642 1309863.513 1186120.591 1245283.001 1145107.584 1243569.529 1819984.68 1971019.11 644465.404 1512897.297 1016207.295 923711.0207 918935.471 1257655.625 1154163.854 573936.174 1479876.097 1305671.587 441822.5867 1633025.459 1196962.983 631837.1586 787890.1129 159109.3957 430735.0668 973145.2795 896108.9994 817500.9025 941262.876 1687708.392 1577538.226 759520.0569 997614.6992 1037135.465 587383.3684 809401.4355 1528218.011 1250773.291 172094.8572 725875.2023 1620313.392 870013.3804 1026100.535 1384122.984 1836805.94 1829200.895 613368.7109 981396.9702 1211136.688 1527769.233 1768351.712 1267910.054 1681806.398 767856.9539 564181.9779 1070883.116 876786.2701 639632.5254 922310.6755 1041109.251 1055717.52 1024768.396 1399793.742 0 958671.9738 974275.9906 399592.4154 1141523.502 1097693.518 392421.9553 506243.3251 954569.6912 1518398.999 1252631.689 751637.9303 298896.9362 510503.4039 1503944.25 1062879.175 702636.1319 2087925.538 2310064.646 1582586.75 937436.8701 1132399.553 1135956.9 476746.4333 933162.7027 772276.7514 1204295.35 970288.4003 433074.5438 569787.946 0 586502.5866 1556385.796 1600318.648 1999324.515 522618.9954 699976.9583 915820.5962 1353161.837 708125.9216 555190.7343 713938.7761 856536.5496 860833.51 1087574.64 932025.3691 932565.1318 951893.5254 671495.0614 900039.6394 868745.9555 770758.5449 1070219.485 822656.0348 1304907.25 1011403.189 1662439.917 C12832 346-Trichloro-cis-12-dihydroxycyclohexa-35-diene M+H Unique NA 214.9428 218.8 3 214.9462_18 0 0 0 0 0 0 69436.23329 0 0 0 0 187812.0785 0 0 0 0 0 0 0 0 0 137162.4394 0 0 0 0 0 0 0 194572.643 0 0 0 0 0 0 0 0 0 144925.0323 0 0 0 158968.2169 0 0 106272.4379 0 0 97652.9036 95805.52122 100817.7791 83313.96289 87249.34676 88671.4471 88698.25787 94509.2658 82999.91542 94774.51165 92644.10999 86520.93737 86039.62384 0 0 0 0 0 0 0 0 81002.06137 0 0 77016.14372 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233686.7465 0 70022.6002 67184.87627 0 0 93379.35516 101242.4792 0 0 0 0 0 68287.68425 98244.57945 0 0 0 0 107822.9898 158292.994 55635.02016 0 123447.4325 0 244695.5998 0 0 174829.6663 0 87207.40557 0 0 151441.2258 0 141235.9088 157910.5542 87189.32173 200154.4179 166999.3611 161927.847 0 118102.6514 0 0 107265.0696 68566.97921 0 0 126011.9898 0 171524.3412 0 127831.0907 97000.22828 93054.14609 65272.41022 0 64783.40337 0 0 0 0 0 76221.55345 67430.9556 0 0 30488.71097 187981.8459 53611.98429 0 40802.30995 60698.46737 0 0 107476.2807 0 122358.3343 140100.3369 165190.0654 147114.9234 78419.61454 212501.3408 0 110700.6525 156257.3208 471454.341 125494.3445 113369.609 100405.1649 114403.6033 103709.6657 56569.07621 96013.43332 59918.0322 110173.7764 110254.4543 0 93448.75431 - - - - - 214.9462 18 4 214.9543_49.2 0 0 0 0 4153795.815 4274645.305 652121.9337 3481074.598 3783422.359 4101610.078 4776911.731 5372808.018 7157647.787 2271638.283 3968847.872 3806210.273 2110833.039 1824030.976 3026646.613 686821.6359 5388825.349 5533242.562 2816045.707 5435030.515 7582828.976 8861434.259 3274968.861 7544400.741 5379634.262 4827369.756 3212058.396 4923901.587 6473044.097 6064576.37 2330961.408 6736897.943 4400093.864 6383401.963 401313.5017 6231360.701 4426714.954 11484076.35 3405564.377 6400275.728 10605235.67 10242769.39 0 0 0 2227014.752 0 0 4623894.847 3964903.361 5933286.173 2814329.588 3572052.145 5496917.174 3819122.175 8754183.19 1870604.378 3266749.712 4838915.295 3688518.535 4074691.583 2352222.081 1372405.303 2938600.373 7927975.754 10474823.17 1713596.948 13325958.85 1451595.684 1474731.275 3446080.929 5787251.15 4304385.864 1934624.737 2538010.498 3235321.852 3144677.13 4020735.203 4410499.985 8104534.17 2126047.066 13208894.5 3240551.843 2253197.177 2190708.551 6866149.46 2272259.497 5997163.18 6802512.826 6191448.994 0 0 2786395.252 2331278.782 1023392.968 1869750.978 3629710.14 3623115.965 6433361.728 4972782.11 7094345.616 2196364.168 4750590.997 3717714.973 4064579.021 15460645.32 9559519.833 2865612.511 8863468.4 4359959.116 3549028.65 2775936.287 4320452.399 3949456.932 2566806.301 3853609.033 1276627.176 1367506.179 2460412 3110257.541 9410577.145 6757203.802 2429132.794 3278527.475 8348459.696 8909725.125 6361999.415 3915494.667 8528680.478 1741554.984 9578312.912 2769442.39 2703663.14 2411189.716 4066189.023 2665382.259 4695592.038 4421286.137 0 0 0 0 0 0 3156281.43 2587213.171 5714304.756 945400.4258 1870105.902 2680274.007 6884314.97 5939974.011 6193617.167 2201937.118 3891058.08 5730335.72 12321142.93 11787209.16 4160553.79 3404659.388 1937522.959 6375315.275 3384778.388 531602.477 572455.883 7458197.985 7457422.478 1450395.899 414462.6238 6711278.709 7076247.871 7508337.833 8243424.49 2048582.497 5692160.251 5579131.174 3809427.869 5931942.98 4615114.14 5618785.147 8079993.188 4723308.656 4264320.813 0 0 1320004.665 0 - - - - - 214.9543 49.2 4 214.9651_23.1 0 0 0 0 39531.9837 0 694974.6904 59381.96817 38157.99004 71214.90611 78973.59487 101267.3712 0 69342.75925 77413.59876 0 0 1392593.737 0 40817.08005 92265.7618 168592.6816 76446.71433 308007.5159 0 0 66225.29253 76261.21698 0 86474.68349 0 73386.32371 0 75446.36714 1001457.481 62186.0214 0 80889.68528 0 52908.12323 0 0 0 0 0 0 45493.15387 0 0 65808.63614 68815.799 0 97369.63737 3899254.887 99811.36325 58269.47653 0 0 0 130890.7229 83933.95141 1006603.459 0 0 0 0 420607.2195 0 98067.68971 1113956.817 728838.3764 0 90159.34445 86785.18191 0 64178.63292 0 64548.79011 48218.1543 55986.35474 0 0 0 65548.50599 0 0 103320.57 0 0 89256.78269 66265.50339 84201.36812 81897.3582 60768.52335 65633.75873 82756.44349 724132.2309 93240.7414 119245.922 105512.0736 133205.1173 2386940.424 174630.7036 2005260.992 0 121072.948 0 118836.0816 0 0 114929.8201 0 0 0 112328.6305 0 0 0 131297.8767 77944.01528 452094.1011 152013.0017 948336.3123 0 0 0 0 120062.8045 0 0 0 102781.7945 0 0 0 119428.1769 119261.9649 1082039.026 103056.0163 0 132525.9053 147503.0791 118388.9322 124258.0249 649541.2571 689828.4624 0 0 1413160.13 64720.8083 0 1206044.574 1120196.1 1346876.057 76907.60127 11706.49636 16834.85138 880436.7302 0 8538.346776 15808.28311 0 0 13362.91321 0 0 0 219680.864 258670.2698 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C11145;C18302 Methanesulfonic acid;Methanesulfonate;46-Dichloro-3-methylcatechol 2M+Na;M+Na Multiple NA;NA 214.9651 23.1 4;4 214.9837_134.4 349517.9188 77860.94165 0 0 148399.0498 0 163086.3483 126894.6284 1460074.216 0 0 0 0 608497.4315 201811.369 0 63371.11907 93722.40935 0 102254.6137 104917.7992 75677.01446 147474.4201 634385.0523 0 0 1033970.383 0 0 0 0 179144.1959 0 179209.9604 0 0 0 212348.9319 221916.0127 58585.66054 159932.0304 0 0 0 0 118970.0143 0 0 0 0 0 0 81428.91473 85879.66131 0 151867.6118 318679.4162 355378.9032 529572.7244 217533.3094 422405.1361 174704.6584 705047.6103 516935.7193 0 0 443039.2598 107946.2411 1461754.596 555369.8492 218589.0753 959988.25 85964.29741 77749.42956 556249.3892 0 130507.525 113264.4085 405065.8603 282301.5861 0 258155.4614 148441.6376 143162.2122 236253.7829 0 126363.5346 199383.4343 387372.9407 45039.16406 340455.1339 316820.6007 334909.6809 69027.14243 0 0 0 0 192020.3611 0 265423.6612 182897.8826 0 381484.0195 567014.7463 409356.8153 632313.1892 281123.6448 115088.0495 0 177834.6184 122136.4115 82923.25628 410695.5487 56330.76798 101420.5484 212996.8401 785724.4372 181992.9725 297925.438 56644.74924 98732.96075 50288.29621 125202.3868 0 127849.4904 721157.0071 289698.8988 636427.609 296630.6391 128267.6721 429874.8587 652058.1256 59541.65774 490370.8834 72123.45075 352091.6924 813399.4134 371410.8564 367610.8779 171036.7514 392303.377 0 0 0 0 0 0 280394.2757 0 626969.0452 406601.1253 205042.0744 334522.5088 185227.1458 127322.0201 153416.7621 0 508758.9803 619902.1709 586584.3652 395914.9374 0 0 0 874255.4531 132342.3134 131424.6313 280240.8655 275572.1372 441816.2706 0 643806.9266 0 0 0 0 439458.4225 425631.4942 99158.74164 416494.6938 652672.7579 250465.3903 121890.9654 448563.5403 389507.2823 351098.0366 0 0 0 0 C03077;C09245;C20396 4-Chlorophenylacetate;4-Chlorophenylacetic acid;Thienodolin;Methylphosphonate M+2Na-H;M+H-2H2O;2M+Na Multiple NA;NA;NA 214.9837 134.4 4;4;4 215.0097_71.5 684894.5524 2884249.713 2200470.777 2347954.676 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2401389.846 2693101.113 3936890.693 1758457.662 1243721.636 1271562.357 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 800648.0498 0 447495.2783 0 0 0 0 0 0 5084488.993 0 0 0 0 0 413059.4327 0 0 424184.5644 401238.0004 0 606740.4644 930214.5919 1149357.531 1205354.486 1665512.398 4385077.942 3149343.334 3069099.164 0 0 0 0 1285373.75 0 0 0 0 0 0 0 0 546202.9387 0 0 0 0 0 0 0 0 0 0 61297.523 0 0 0 1205746.806 0 0 0 0 0 0 0 0 0 0 1214539.207 638045.5608 349025.9831 3010046.122 3035058.827 4564833.166 2049930.367 1908945.719 1778883.995 284705.6366 253833.336 5615091.064 0 316098.0471 387809.1568 253370.7932 0 0 0 255015.3898 0 0 312554.9724 0 0 0 258505.0645 252813.3342 353080.0179 276024.5866 0 0 0 0 0 368832.2468 0 0 0 328952.7857 259845.0033 0 0 0 264006.1907 0 677817.0055 884875.0505 1636469.585 1640580.15 2108147.173 2085622.867 C14021;C16152 Ticarcillin disodium;Aerugipen;Blue pigment;Nicotine blue;(E)-2255-Tetrahydroxy-6H6H-33-bipyridinylidene-66-dione M+2H;M+H-2H2O Multiple NA;NA 215.0097 71.5 4;4 215.0163_97.5 0 1281143.608 128777364.5 10469752.83 47376620.31 44696760.21 10803464.85 18652974 25652972.54 14617676.16 13109740.34 17566907.69 24473139.79 42774028.61 16113815.91 24136410.15 16818200.81 13409080.6 43954593.63 18104737.78 33571407.66 11909926.41 6416799.279 11368219.73 54524866.38 20481070.17 10915541.25 17322376.5 19678132.16 15381233.43 14339895.11 15472639.68 16113135 20944544.15 12125099.73 21269342.45 23146475.61 13215284.51 10579130.06 5278293.631 12511430.6 24074203.04 1869104.939 24678341.11 41877631.83 35903051.44 22588385.04 23652690.85 3774150.014 3591274.644 8745399.035 41978610.14 14385359.41 8861448.418 19694728.64 7215911.102 13065605.03 8633992.983 16335397.03 13067853.14 5872927.026 9367768.796 33028316.78 11735492.9 22583709 5004565.024 9455194.908 26309690.09 8091112.889 14752104.88 9994048.347 15470337.53 10466075.89 4867458.914 10338899.21 42320764.21 9578924.571 10085989.97 18658561.32 24927297.69 9958885.282 9394243.613 62044681.41 32743412.38 19217849.59 18319796.88 26776247.89 15191598.85 9942401.454 39375120.08 14831855.41 29027641.92 40174215.57 54909518.11 84942537.63 90510572.79 4371567.25 0 71926102.45 71092580.01 4853584.61 0 36469517.06 17288194.91 15143217.63 14480486.52 16249222.95 13880926.19 38667492.19 18943038.68 28884138.96 8666245.179 38389728.85 38184002.09 10046967.18 6707946.283 13047539.96 22813047.83 27209705.49 20800103.63 3262324.207 0 14975014.69 15690618 18213407.77 29123534.21 0 21206702.68 52942637.79 23966119.83 35174637.78 13952139.81 27838728.35 8647566.752 24288857.75 14205775.55 7367090.749 13208317.85 58186201.36 16064249.8 60426016.99 24823982.53 57051882.48 57483840.05 0 0 64565807.11 64546489.99 5347431.746 0 24666568.31 0 3085019.639 0 21494548.4 7939905.366 23403134.93 26729868.13 10515324.59 16455678.83 37918439.3 28071040.73 61342608.12 44827872.71 15292386.99 26677892.45 18561561.84 0 0 43930540.88 33039329.68 14959556.49 0 25875993.51 12215448.55 40144232.84 14579765.2 18538309.17 45659872.46 31324851.45 11760520.03 27624738.48 27986646.99 28988723.37 13109775.88 20106392.26 35965764.06 47147463.24 62101577.29 0 2445520.959 C05515;C18384;C18428 5-Ureido-4-imidazole carboxylate;4-Ureido-5-imidazolecarboxylic acid;Magnesium dipropionate;Diuron M+2Na-H;M+2Na-H;M+H-H2O Multiple NA;NA;NA 215.0163 97.5 4;4;4 215.0277_82.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2185346.181 519521.9412 0 209594.6037 186007.186 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2639083.955 0 210899.3619 1379819.872 0 2643367.572 859612.5028 0 940991.9679 0 0 0 0 0 520521.7368 265134.7303 0 1819215.473 1040643.009 1400486.404 1570497.778 0 0 493172.858 344698.5975 0 687189.7076 404098.455 338299.2411 0 0 0 2115928.34 0 0 0 0 0 0 0 0 0 516212.8595 0 1001035.306 636532.1145 0 316057.0493 0 776522.1448 1339933.265 0 0 348590.7612 0 0 165431.2755 0 0 0 0 0 0 1110469.508 0 0 0 202509.7883 0 6409296.392 370077.3169 0 1222913.07 224721.2651 2028537.197 2721499.484 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 530089.7628 0 0 0 0 0 0 0 555518.8429 0 0 0 0 0 0 0 0 0 0 0 1274256.34 595758.6826 565996.8006 684473.7062 0 0 0 0 0 0 C05335;C05576;C06720;C06729;C06731;C07123;C16804;C19495 L-Selenomethionine;34-Dihydroxyphenylethyleneglycol;16-Dihydroxy-5-methylcyclohexa-24-dienecarboxylate;12-Dihydroxy-3-methylcyclohexa-35-dienecarboxylate;cis-12-Dihydroxy-4-methylcyclohexa-35-diene-1-carboxylate;4-Methylcyclohexa-35-diene-12-cis-diol-1-carboxylic acid;12-Dihydroxy-6-methylcyclohexa-35-dienecarboxylate;2-Hydroxy-6-oxo-octa-24-dienoate;Penicillic acid;Penicillic acid;3-Methoxy-5-methyl-4-oxo-25-hexadienoic acid M+NH4;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=RJFAYQIBOAGBLC-UHFFFAOYSA-N;InChIKey=MTVWFVDWRVYDOR-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA 215.0277 82.2 4;4;4;4;4;4;4;4 215.0514_108 0 0 0 0 0 0 29347.48804 0 0 0 0 1172511.085 1214221.952 638423.2129 193104.5507 607382.1573 399947.2346 0 0 723968.0689 1305127.366 2229072.937 273102.3078 0 0 0 1161665.268 0 1362865.714 0 0 0 1251777.124 0 0 1610721.184 347966.6499 1039415.373 333417.2169 1137136.629 993910.6789 1233563.999 0 1033005.06 1641299.458 0 0 0 0 0 0 0 0 0 338074.1751 0 505729.2682 704279.1705 0 1285600.636 0 0 1302061.487 689268.2509 0 770867.2411 345402.6383 1071874.19 1439806.225 1284737.918 718786.1702 626817.4175 307701.2257 339528.2709 1121927.248 1305964.384 494995.421 905350.2743 712631.171 1416255.256 1229099.134 892930.3938 1481624.212 940406.5077 527925.1315 5713880.881 969076.1245 1213153.736 1061041.353 561025.912 759119.6275 1384894.008 963678.1264 938511.2818 467347.5796 797647.3983 0 0 0 0 0 0 983300.2813 510196.1574 2507096.944 525328.6291 360636.4114 1082176.928 907502.5766 1281826.779 1525530.151 1120811.811 2183448.322 1397212.26 1159257.005 630835.537 433267.8323 1195641.927 208108.2742 1138390.429 0 0 689726.571 607224.7797 2695144.949 1479156.602 1498808.821 1068546.254 1218136.077 3632694.108 1701049.05 1163795.55 649781.9725 961214.9046 3045469.444 918304.991 1046459.51 900440.6425 1072293.57 1265180.547 973447.6837 943299.2885 0 0 0 0 0 0 129903.4356 0 1352769.638 263114.0988 517794.3733 354586.0642 1046881.726 1354432.005 1336181.567 1039978.376 757004.915 1058871.335 1845209.043 1793440.74 1727666.426 1350521.981 801481.2285 1375729.008 642100.5902 0 57600.93536 1746516.461 3154476.425 1381381.589 420049.2669 1463795.216 1587890.809 2360644.753 1619813.853 1024787.147 1529322.638 1021084.42 2278249.427 795082.3119 804107.5427 500163.4964 1720593.711 1028792.667 872868.1955 0 0 0 171723.821 C00296;C00669;C01295;C06553;C12113 Quinate;Quinic acid;Kinic acid;Chinic acid;L-Quinic acid;L-Quinate;(-)-Quinic acid;gamma-L-Glutamyl-L-cysteine;L-gamma-Glutamylcysteine;5-L-Glutamyl-L-cysteine;gamma-Glutamylcysteine;2D-5-O-Methyl-23546-pentahydroxycyclohexanone;5D-5-O-Methyl-23546-pentahydroxycyclohexanone;D-5-O-Methyl-23546-pentahydroxycyclohexanone;N-Isopropylammelide;Valiolone M+Na;M+H-2H2O;M+Na;M+2Na-H;M+Na Multiple NA;InChIKey=RITKHVBHSGLULN-WHFBIAKZSA-N;NA;NA;NA 215.0514 108 4;4;4;4;4 215.0615_80.7 0 537591.9088 0 32352.03642 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 410530.3693 0 1055655.54 1080920.848 131642.6272 323110.9639 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401036.2539 0 0 0 0 0 0 192372.5687 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 113140.9006 156378.2369 1014392.899 1270237.751 272437.5134 547721.1873 0 0 0 224868.302 0 0 0 0 0 1474340.019 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 505230.7854 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251502.1645 0 323845.3126 306002.3153 359803.6705 486194.1976 0 0 0 0 0 0 0 578014.4543 0 0 0 0 0 0 0 0 0 910862.8849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352711.7831 0 0 0 452204.9708 448355.4561 324348.4821 0 C06819 Amifostine M+H Unique InChIKey=JKOQGQFVAUAYPM-UHFFFAOYSA-N 215.0615 80.7 3 215.1004_10.6 0 0 32501.63815 0 30630.34864 0 72816.08229 88444.13852 0 0 0 0 0 0 1656267.787 0 0 31258.93789 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28085.86908 0 35622.7213 69302.24017 0 0 0 0 0 0 0 0 0 38465.60828 34896.08806 0 43657.45334 0 0 0 49829.8105 0 0 698796.5175 22408.50868 0 0 35270.17475 0 0 0 0 0 44060.30842 0 0 0 40459.62022 0 29459.05864 0 0 762732.0799 74002.28736 67335.25074 30685.59801 0 0 0 0 84126.80521 0 61486.62339 75340.9697 0 118497.6502 55429.73052 26065.85448 49332.98195 15848.73076 0 0 22655.84841 38195.0896 66879.8439 0 0 37605.60318 33006.75495 0 46245.28832 38450.21212 594359.0043 87763.98617 0 33746.02503 21994.57279 0 0 46906.74049 65653.10478 0 57278.82296 88756.63892 0 119908.4738 395909.5931 26066.72667 0 40242.39636 0 32880.06361 63103.77765 12024.39131 0 0 59098.52818 65732.18801 32271.75538 48737.83369 55190.55109 252514.4497 1356387.332 35450.90138 0 0 34771.89274 26598.166 0 0 513156.4978 0 0 0 0 33912.07478 66406.99757 70698.16723 146696.8742 46371.61845 0 110811.765 0 89398.30535 0 0 0 92201.36447 161830.5074 0 0 0 0 0 0 0 0 0 417828.3591 716157.9951 0 0 139449.3249 144559.8573 52088.66856 95748.47886 188563.2858 0 62791.79086 429730.0868 0 16647.28691 0 0 106300.5354 131540.2429 0 C05026;C08951 N3-Metyladenine;Pseudorhodomyrtoxin;psi-Rhodomyrtoxin M+ACN+Na;M+2H Multiple NA;NA 215.1004 10.6 4;4 215.1138_91.2 0 0 0 0 422823.2884 444563.5002 0 0 967332.839 217108.3276 573416.1574 665475.2644 561380.8349 303465.5716 179558.9613 405771.0613 292470.3711 1127911.404 0 0 0 126882.7745 259098.1138 199926.632 372357.6889 463953.1587 306026.9485 0 53541.05206 930426.4413 269472.2153 113872.5017 310838.2782 68774.15918 1982021.708 755038.6036 272973.1137 346208.5496 0 406585.4882 0 368160.4599 187738.2217 314889.4178 507504.4401 509239.1431 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298969.4772 0 0 0 0 0 0 0 0 0 0 0 232727.7065 0 0 768026.1906 0 0 0 0 0 121053.8168 0 0 919820.7773 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179201.6777 0 0 0 0 318427.9753 175744.4239 0 70516.27841 589161.4425 0 0 0 0 0 0 0 0 0 0 704967.0398 8648.269181 0 0 234183.4584 3640467.924 0 0 2664788.426 0 2110482.778 3631006.963 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210414.3051 288845.0466 0 220653.3917 489960.8516 184927.2201 1224063.73 180595.8634 0 0 0 206116.6803 0 652369.8625 882127.0488 0 188389.5704 0 280017.2292 1937731.284 530881.4604 271803.6057 2151337.278 0 269128.3023 595680.5991 628764.561 506071.657 659072.6621 597115.9365 195570.8158 149919.72 162786.156 0 0 0 501353.4776 C00152;C01043;C01905;C02037;C02642;C03771;C07142;C16438;C19258;C19301 L-Asparagine;2-Aminosuccinamic acid;N-Carbamoylsarcosine;D-Asparagine;Glycylglycine;N-Glycylglycine;3-Ureidopropionate;3-Ureidopropanoate;beta-Ureidopropionic acid;N-Carbamoyl-beta-alanine;5-Guanidino-2-oxopentanoate;5-Guanidino-2-oxo-pentanoate;2-Oxo-5-guanidinopentanoate;2-Oxo-5-guanidino-pentanoate;2-Oxoarginine;Tocainide;Asparagine;Methylazoxymethanol acetate;N-Nitroso-N-methylurethane M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+ACN+H;M+Na;M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple InChIKey=DCXYFEDJOCDNAF-REOHCLBHSA-N;InChIKey=SREKYKXYSQMOIB-UHFFFAOYSA-N;InChIKey=DCXYFEDJOCDNAF-UWTATZPHSA-N;InChIKey=YMAWOPBAYDPSLA-UHFFFAOYSA-N;InChIKey=JSJWCHRYRHKBBW-UHFFFAOYSA-N;InChIKey=ARBHXJXXVVHMET-UHFFFAOYSA-N;InChIKey=BUJAGSGYPOAWEI-UHFFFAOYSA-N;NA;NA;NA 215.1138 91.2 4;4;4;4;4;4;4;4;4;4 215.1254_278.8 5701208.706 3292753.582 4035967.337 3607802.289 4874988.323 5129047.583 4447967.113 2485543.95 4237761.146 7112690.972 3440205.184 2724944.235 5863260.225 9741580.735 6801921.03 11466541.49 6049052.632 4979553.298 2409207.927 5932205.594 2720902.998 2725543.249 5619770.354 4056461.347 4029229.238 2694476.607 7058565.202 12697006.59 6835315.911 11653056.54 7442718.28 6817878.301 2906804.759 8188156.436 4931165.539 5548934.488 3466168.199 4222606.995 4033633.907 5250848.656 7709095.622 8821747.343 9407765.619 6008706.136 3228835.584 2725880.722 6049314.173 5741911.496 4595640.344 4396119.773 3282158.401 4034845.541 5837059.016 5327715.642 4854290.161 8178563.129 9583560.773 5869600.452 6310020.645 5260069.379 3692705.277 4402802.986 5198344.211 3095637.34 3301191.885 2590634.924 4157032.756 4647491.957 6725251.679 2931898.08 5767382.562 2687022.649 7410071.068 4703035.975 3016352.33 8086104.167 10853102.43 10690723.94 6450004.405 10825371.11 8460020.211 7811816.086 10116724.75 6767958.577 7539459.481 7305528.259 5421272.138 3917923.449 8380002.45 6051801.784 7480358.915 5625338.005 3602504.009 4984860.671 1643926.727 3615412.776 3754873.775 2102067.266 3784239.479 4392042.364 7702754.487 4278104.011 6057152.688 7436421.194 2654786.022 7731849.721 1609447.671 5469742.184 8567351.4 5651590.435 5103828.457 9193846.814 4349276.84 8104048.19 7471922.931 10397090.89 7169652.654 3495631.984 6127841.775 4331663.047 6884288.423 8359562.598 7985720.276 3076152.315 6644227.785 3968854.157 6762316.38 6896711.073 6341576.159 5980277.198 6309917.633 2313871.336 5415482.308 6766575.471 2637242.794 8357118.214 3221086.639 3970812.846 3297008.306 6354154.352 3748171.424 4593377.67 6849786.299 11154550.82 7156272.879 4602726.734 6910825.013 4413578.903 10115528.84 5928390.679 5590933.531 9717855.39 4128621.666 8725301.253 8229453.259 8642074.94 9365310.836 8906531.61 12004384.53 5897095.839 5256902.026 3439823.133 5003155.023 3890129.816 2146638.334 913100.3047 2955871.676 0 10251410 5381578.875 8455899.138 7404067.423 6162795.417 4419159.628 3823586.528 3154416.493 4977713.406 5356879.305 4999434.905 2508989.171 4996077.753 3357920.123 7484114.586 6573344.058 9158729.145 6157571.797 5985681.655 6711916.865 5471313.653 3942274.819 4336295.914 C01223;C04130 Methyl 2-diazoacetamidohexonate;Methyl 2-diazoacetamidohexanoate M+H;M+H Multiple NA;NA 215.1254 278.8 3;3 215.1256_21.7 1712949.297 2765764.714 1710934.512 2888939.49 4438463.613 4241450.687 3140063.084 2632119.457 3424840.496 3366601.951 1883558.558 2759610.532 1915009.425 2380075.001 1397888.159 1161109.986 2476295.695 1759374.597 2628196.387 2222609.971 2770030.579 2995955.283 2833070.046 2177053.306 4988837.02 5163900.312 2792701.132 603109.326 2793207.004 453722.6351 4831234.513 7320001.89 2679070.342 6339362.617 74943.86495 884215.8359 2079099.949 2344044.147 2934716.578 3007251.902 2520995.756 2950164.882 1606276.043 3042562.605 4495555.496 4838396.343 2408220.546 2144740.459 2094623.52 2051437.488 884216.8579 1755591.392 928337.1545 1937919.918 2541729.784 2661388.442 2956517.793 2342913.796 1472344.129 2179964.972 2346710.189 2616744.687 2142872.293 3414909.104 2287753.291 2083312.037 7855181.41 2289462.902 2313173.617 8068848.687 2015013.378 2213159.035 1290259.415 1322691.496 2341875.104 2630728.833 3956438.024 1880970.49 2254919.951 3416354.929 4080489.97 3539024.499 3076718.121 2454272.91 2268534.563 1493350.605 2801785.677 4417359.089 2406425.544 2349874.438 2639174.076 2255079.162 1652819.695 2224316.154 2972909.495 2411520.889 2059551.384 1177563.364 1445342.306 1452151.565 2299535.65 2104379.789 2243825.924 2270037.363 2895186.104 2977159.024 1775235.323 1786856.69 2005781.973 5360279.916 2448383.379 1881925.245 3120449.138 2451630.268 3091534.621 3125647.51 2128305.238 3100941.924 1843251.794 6836607.63 2525998.191 2583692.507 1524469.822 4872875.852 3025988.708 1898862.196 2253167.39 2479113.9 3234262.276 2971580.859 2623824.243 2707833.129 2147196.715 1947210.098 4172909.373 2784527.761 1826326.261 1934678.445 1966712.745 6032943.146 2707142.042 3308249.645 2922061.61 2469074.116 2010100.503 1616699.884 1726730.726 1542032.07 1712876.083 1681787.722 3530396.797 1916003.325 1987508.73 1644881.579 1825014.455 1443860.135 2069806.789 1953978.197 2718771.057 5601513.687 2081384.726 2591058.823 1776194.99 3834958.552 1558829.242 3933882.876 3658439.468 1844198.151 1956883.379 5791817.172 2321222.223 7063576.073 1851808.856 4681146.207 4668918.525 6094455.908 3862286.699 2549489.698 6267877.633 2809119.826 1662598.091 1637737.84 2600882.175 2026419.513 2124888.495 2019883.968 1824970.183 1644018.384 1560791.093 1499291.325 1409844.828 C01223;C04130 Methyl 2-diazoacetamidohexonate;Methyl 2-diazoacetamidohexanoate M+H;M+H Multiple NA;NA 215.1256 21.7 3;3 215.1391_65.6 761276.357 222585.0652 1254593.723 1369565.746 891529.4307 910520.9751 784204.3731 5252422.994 6523063.568 119947.8865 3743004.145 2952160.877 1867833.266 2865904.491 3189655.877 3585392.768 2988962.556 6406754.117 2190574.775 4567728.351 3622712.557 299304.1133 1888281.375 4462930.035 830988.9069 784092.5548 1795889.327 3235150.11 1098200.931 6023559.021 2497235.234 3416572.926 2261549.232 2041292.982 5003723.042 1691800.852 1608173.659 2274421.506 1521526.202 2990090.691 1943262.013 3814980.576 2681127.419 441154.3818 672135.2347 558691.1999 1122061.254 905962.4775 1934604 620029.3944 2042347.432 934103.319 3260656.761 1570201.295 3911322.052 1751017.548 912605.7471 1690264.238 5421143.775 2671985.097 1324652.74 2263580.445 2308633.1 1475127.882 2334739.565 2165470.666 2679522.696 1727569.783 2500741.739 2391038.124 1028919.03 1293103.44 817205.9351 864509.2063 1621756.642 2922036.594 2666221.332 2770788.688 5684923.519 3549093.484 825508.4363 2360265.005 6354799.194 1002115.677 3527658.799 1948409.409 2164344.503 1892190.143 3106795.611 7757318.986 4958215.083 2538411.962 2602468.226 1826723.357 2417786.45 1923108.86 1456952.405 1261971.739 1885371.847 2125231.269 1680107.339 3116262.043 3239509.165 1503299.233 1598105.594 1149640.62 3124520.989 1577917.523 2559471.171 8347066.879 1598684.621 4101276.642 2895255.038 1140853.043 2219411.336 2128305.392 3961148.432 2052479.696 1646480.017 813266.2568 637346.8486 1942307.935 2760403.407 5267504.257 2083178.869 2292128.501 3233617.067 1888631.564 1978049.782 1155766.622 2745801.237 2096567.725 2325803.438 2215636.543 2082077.468 7039964.507 5722922.414 3902551.379 1336049.581 1439062.06 2376793.906 966633.5255 1798637.447 764721.88 2228875.255 1505402.773 2516347.779 2113268.043 1195547.552 1275783.893 3537016.021 694408.4779 2011212.964 1364007.676 2898193.492 1592754.071 6332018.613 3413571.29 2077418.333 1444917.926 4004012.183 3059905.712 1707484.961 2982262.234 0 2471891.408 3957357.164 1286437.609 1094036.079 2180581.912 2497153.104 4919815.188 1681143.395 1552962.211 2499782.672 1927664.703 2553402.891 5994099.98 1437773.605 3856856.188 1751022.598 1535178.121 3349787.004 2846649.325 1358467.744 2281355.975 1554955.676 2584968.357 2527499.219 410517.4928 2174362.197 C01909 Dethiobiotin;Desthiobiotin M+H Unique InChIKey=AUTOLBMXDDTRRT-JGVFFNPUSA-N 215.1391 65.6 3 215.1755_31.5 998503.7551 1034442.634 1349410.929 1250551.26 1040206.12 1676034.212 2143850.304 1097887.186 0 0 0 0 2084679.36 0 2723831.948 0 992137.5973 3422649.64 4921205.737 0 0 0 0 0 1302651.363 0 16545095.71 0 0 0 0 0 907874.5661 0 3791689.372 0 0 0 0 1978524.023 1210578.802 0 0 0 1052162.343 1342199.471 0 1354955.789 2534349.991 2475320.549 669328.9464 4135835.033 2727840.598 441415.0977 0 0 0 2080438.784 6482719.011 1272200.933 0 0 0 1995189.311 2448503.333 0 0 0 3591467.785 7128057.058 0 3637181.805 0 1476838.064 0 3866606.341 6425797.44 771349.0966 0 0 0 3457162.955 2862825.841 0 5465242.426 0 1122215.262 3419302.415 0 0 0 0 1375835.268 1351279.674 0 0 1781948.744 2920945.369 1168656.922 0 81680.53783 21359.70676 0 5066256.099 2991069.758 0 1358657.615 0 0 9987384.766 0 0 0 0 1522851.257 0 0 0 0 0 136254.313 1787961.968 9313243.911 0 4361459.257 0 0 3773984.765 0 0 0 0 0 1058122.339 9698028.943 0 1117022.511 0 0 0 2190244.087 4223026.156 731903.8227 969832.8962 1794941.893 1054856.36 2415829.319 2695135.179 0 0 4609076.06 0 1084343.809 2446575.653 1387379.869 2270673.832 0 0 0 0 1026312.05 769558.8319 2573986.911 7322111.364 6771151.827 0 0 0 0 0 0 0 0 0 0 10041206.45 0 0 0 0 4462154.58 2159920.142 0 0 2771527.396 454654.9377 0 2656169.866 4193198.646 0 246110.9357 C08374;C19356 Dodecane;n-Dodecane;1-tert-Butoxy-2-propanol;1-(11-Dimethylethoxy)-2-propanol;Propylene glycol mono-t-buthyl ether M+2Na-H;M+2ACN+H Multiple InChIKey=SNRUBQQJIBEYMU-UHFFFAOYSA-N;NA 215.1755 31.5 4;4 215.3651_59.9 2559096.244 0 0 0 1949335.632 2014210.279 1588495.946 2373353.393 1700426.593 764803.8338 1333530.589 732187.826 1625891.851 873135.906 412226.3452 6925320.186 2232053.888 598494.1042 1119272.181 850680.3832 1430020.835 1443604.925 1252412.762 899921.4574 2462830.003 2356655.144 1158969.435 1020873.617 695687.9428 1359383.341 1994238.133 567496.2848 628486.3138 734028.9054 3796895.642 930212.7124 1361523.838 945352.5819 738692.8991 1234084.065 1263472.612 1310398.963 1494219.008 1033689.848 1616196.465 2135538.381 0 0 0 0 1221691.838 2643712.115 743059.7262 734392.5256 1542780.46 1930805.101 483870.4698 1264526.906 1613383.617 681703.113 991324.523 1560019.902 1894022.496 3429010.844 1526893.981 656333.1256 937158.7301 785232.978 4896941.497 658287.5 720527.2117 1258436.401 783825.4218 629220.4634 1874568.194 3941881.679 524043.7548 1179947.213 803020.8347 444725.4821 1240458.479 1713291.936 2164637.438 1227110.363 1908857.737 5234832.802 3429834.991 1166891.527 1326324.052 1262687.528 3450844.081 1066698.909 1030092.865 1086625.978 1595175.846 0 0 0 0 0 721384.4559 713725.2404 1900041.61 778863.8792 1641347.652 1920284.99 1701330.395 890716.007 1171352.223 0 0 1636630.945 3440208.532 1102655.493 676474.52 2990809.827 742734.1142 3271012.116 5005924.819 832768.5959 611333.6658 762443.6 1374405.202 1746879.73 477328.8237 2996755.211 899658.4506 4175554.146 968760.0322 1266028.091 724208.9976 2706038.427 2385127.015 2412712.819 912749.6475 843194.7546 580610.129 903284.9406 1157990.203 1276836.394 955277.2763 1082540.602 0 0 0 0 0 0 463523.6072 454752.4884 4546818.926 975434.2149 4378127.468 1197842.47 633578.4329 1086391.667 1501638.149 1637239.324 979691.4476 2405777.357 957169.689 1358227.058 0 0 0 786979.0532 3303597.789 1015523.156 616428.659 1348969.24 3609478.293 857364.7454 2596138.295 511291.088 1337942.564 1418169.227 3100170.805 1260883.882 618986.0474 1047003.95 2876779.174 1758068.788 2196000 825581.8428 1207445.634 743723.7956 880041.7155 0 0 0 0 - - - - - 215.3651 59.9 4 215.8972_118.7 0 0 0 0 0 0 348454.5312 0 0 0 0 0 0 0 845046.8729 0 333343.2474 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148449.903 0 0 0 182876.4099 88908.69393 449884.6613 1086129.921 0 749632.3649 0 728493.5241 299232.5231 0 636863.7374 1025143.689 410783.8309 929957.8858 1551114.573 0 783706.5706 887099.4316 1575602.195 97696.2684 468421.7947 711358.176 304672.8522 200181.6403 629772.1722 242783.2242 1080380.529 435488.6663 587794.8548 0 0 619195.4601 0 1091303.658 900121.5286 322689.3371 0 575706.5991 290496.118 0 0 0 0 431778.3741 0 416118.2245 0 275923.139 451480.5518 0 912457.6662 0 607407.301 0 172072.6122 186777.4882 0 0 0 0 1136442.348 686574.5797 1153765.4 172447.4606 0 1024626.237 0 397732.031 669569.1851 0 318953.7878 0 0 716929.1005 0 0 0 0 0 0 1262439.301 0 1066420.617 802036.3191 1084068.863 0 0 0 0 0 0 0 751385.0553 635829.0532 0 737324.9302 680657.3575 0 0 943041.023 875288.9922 746495.6186 0 0 0 0 0 631091.4046 0 0 0 0 0 919466.5693 779733.9173 516407.7197 0 0 0 0 0 0 0 0 0 0 1170283.772 0 0 1480144.083 0 148680.193 0 255240.4244 247966.365 0 0 428178.1263 - - - - - 215.8972 118.7 4 215.9272_277.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 544310.0446 0 0 0 0 238000.8413 0 0 479806.9434 0 0 0 0 0 0 0 0 0 0 366121.2399 0 440835.9665 0 0 0 0 0 0 0 0 246793.8933 0 114411.1814 0 390872.419 202442.2829 106923.5352 332898.9412 313403.7595 679074.7282 513262.4575 824446.5703 358103.653 341114.6827 294778.0594 474435.5354 0 496939.1634 457684.4484 767933.0744 639740.1123 350568.807 695149.2209 589574.6927 0 211716.9194 543743.9436 611818.2702 287857.6074 227704.894 410207.7057 584852.0971 427386.9165 317015.0199 438480.0864 422300.7134 482363.1039 384979.5033 492069.0073 269980.6276 189082.4391 481094.9444 801972.3882 153826.7442 375087.9914 384296.2919 228955.1874 456758.06 588629.2803 118738.9572 389837.7486 166325.7085 191247.541 261153.7984 215579.3747 237642.9371 405717.5416 493246.6098 0 365622.1535 316147.581 624011.817 0 0 383680.3648 0 0 527945.0131 607642.4615 260151.1414 0 731369.6629 812265.5333 444714.603 383597.8031 532590.7711 430974.2859 402103.5501 511410.5342 448983.9815 394186.3043 327796.9581 350342.2726 356390.5588 0 0 421283.75 0 0 483784.8636 0 419195.023 605903.0472 271076.5286 177417.2933 262792.4363 252413.1482 514044.5092 285029.2933 267333.162 416685.8268 191383.3276 449403.9507 241589.0386 515252.7684 513633.6725 492563.9809 575113.7459 190814.7006 716000.8898 501565.1756 393672.6394 0 0 616941.0042 0 0 0 0 0 0 0 596889.1114 517519.9047 559544.0212 413469.7056 0 0 411267.0717 554774.5239 524499.2401 0 554823.1102 319797.2007 0 205421.0767 97906.84329 265905.634 617856.7718 314543.1809 0 131341.4081 513833.3789 376386.8138 263338.6031 458107.2613 110288.4704 - - - - - 215.9272 277.5 4 215.9577_113.4 0 0 0 0 2473341.934 1887793.45 1050627.731 1126462.017 1700566.481 3202191.8 2302111.614 1811128.173 1836492.199 1870106.51 704902.4134 2127498.713 1240787.313 767362.4171 989380.9064 404533.6851 1337969.893 3426823.663 566508.7041 1066118.125 2473325.614 1847576.845 1121135.019 1213054.216 1082470.817 2178971.158 907735.3491 561676.9694 2166558.926 1477235.893 1787482.083 1858384.716 1747933.934 891250.098 310483.3894 791381.3706 1308449.917 1763902.938 2001659.453 1305578.92 2375153.839 2666837.135 0 558062.2444 0 0 0 0 242405.0689 795666.517 799411.6155 1612567.232 1287535.101 1268577.572 2208434.718 0 0 859098.1989 2466008.521 1894223.32 1214110.331 922573.1104 1249823.26 1858120.216 2589448.238 1906363.853 1123059.657 1589716.811 456492.7222 302448.5747 964544.7425 1666809.826 1050871.923 0 1079053.272 907708.3653 1047037.409 1823542.714 1960396.579 3084548.337 1143520.989 3340635.333 1478405.804 1307366.831 781431.7435 2985895.881 1098344.076 1105721.949 2170314.965 1520590.628 0 0 0 0 0 0 1556165.855 475464.3442 1888698.171 589347.7214 1592766.065 960954.6237 1001098.136 1122262.803 1199294.044 891520.2125 1662364.355 1158435.523 2497141.17 1212764.989 0 805310.9979 855627.44 989609.1337 1318100.937 1153477.478 578885.5477 535768.8554 1313499.068 976383.0763 2416314.968 2595077.634 1250871.312 1679199.451 3797449.125 3021413.737 2622174.106 1383607.584 2193557.521 930635.3026 2336752.78 1102957.052 987724.4019 1086908.677 1424061.854 1441975.305 1251327.886 1093614.668 0 0 0 0 0 0 0 0 1555930.424 0 558100.3447 384140.6948 1066275.223 2498038.602 1308421.931 1465315.212 672124.4184 1547949.389 2313359.157 3310606.644 2495531.459 1585393.959 861347.0583 1884004.407 1032782.946 424273.863 175600.7883 2277326.045 2320467.512 0 377363.0697 1606721.744 2594298.737 4098912.785 1747182.469 871907.4561 4074182.061 1483570.789 2077709.505 1479066.574 847002.2258 727534.1745 1225082.479 905993.9595 1081797.932 0 0 53215.54346 0 - - - - - 215.9577 113.4 4 215.98_99.6 2960090.214 2241492.977 1503047.995 1108893.676 3438158.969 1811818.056 2304375.149 3297853.947 2351593.501 2408100.232 1920189.757 1828929.98 0 1754731.813 2671212.144 3328100.532 3272666.761 3160871.002 3608557.333 1545448.683 769834.2692 1400900.652 633175.8835 2066665.447 1333320.198 1286739.497 0 2272072.079 1562929.952 2213925.421 1299443.974 1590583.976 1322739.923 2593491.714 2646855.915 1128837.871 1297486.368 1400427.438 1692497.95 1823258.83 1940561.976 1684507.268 3604668.02 787899.5019 270346.7746 1552636.465 987622.7082 0 99007.10817 321553.5544 1101266.08 0 1515358.093 814067.1455 2572002.621 2215010.589 3185588.637 3782698.674 2194519.612 0 2145825.276 4120922.456 2821658.009 3819825.485 2292423.845 1646043.029 3288034.823 2052371.672 1324218.146 1925912.425 0 3368394.62 229088.6292 0 2889968.463 1314343.356 951883.8249 0 1124322.703 879967.4607 1237399.472 1567615.452 726025.7064 1216553.243 919507.7098 893662.9023 1346509.079 725388.3813 516474.7128 1131345.576 1366651.402 0 715510.4421 861037.8555 665179.1543 0 1219598.157 0 1145031.476 838956.5996 487088.0748 589681.0199 2833631.112 2428239.32 1612821.089 1414431.042 2633778.134 3886669.031 1989031.677 1074968.372 1144425.579 268152.6479 1263708.399 950930.5056 0 3993561.622 2810462.473 1756203.109 959843.1998 976008.056 305703.1451 400029.5031 3506101.815 984351.1558 1027842.989 1612623.259 965921.478 1470163.068 2046463.295 1375269.183 775651.656 1611207.429 862965.0403 1175428.382 1120186.221 0 0 1426659.745 2379975.209 6015032.348 840851.4949 1145807.632 1147317.896 0 133538.7984 1271341.246 0 0 373866.4199 1235919.697 3867972.564 2315871.292 670420.8506 3878735.297 1931832.327 0 486222.5273 2351223.485 1787419.536 1517743.553 1961129.588 2463018.576 2225719.646 1893198.446 1954162.912 818689.1805 547193.1638 2718437.875 0 1237837.47 1714564.134 0 632543.7124 2293623.638 1376677.611 1854191.376 2085283.829 0 1082758.453 0 438978.1637 0 867869.3354 994695.6243 1394085.663 0 0 0 1392362.629 1113815.277 757085.7035 - - - - - 215.98 99.6 4 215.9833_265.7 1011251.319 556998.6232 1024686.672 850300.2889 1351138.804 1389084.062 799265.9194 653939.0596 681825.9099 880730.5312 609155.0552 1197675.515 893418.8526 960727.7491 1132117.975 621628.5104 967341.326 940193.9307 726561.7285 1244789.712 779295.1779 1086546.33 1001930.851 896818.2245 837922.7507 714397.9959 1015053.451 917712.6787 822304.1871 915982.5357 1026598.042 1229753.317 908577.6813 524602.6124 442447.6404 736091.9102 813284.3507 635421.4685 1354952.453 1042915.451 802742.2673 1061750.038 1268552.585 1002511.202 622408.5748 839076.4825 234754.717 142808.6328 442571.8931 180864.7153 426452.7668 708098.2787 839331.805 856436.4585 855816.0808 968057.5275 849233.5533 763386.1183 647315.9024 865096.7856 891853.2391 392365.2721 1559697.219 986012.5379 789428.6713 1225920.006 1221467.531 1284167.62 1097618.63 1172940.943 601675.2033 815182.336 565756.5292 888056.7535 972259.7215 936896.1923 568760.5687 1113026.231 602278.94 756798.5984 1078846.878 1194571.293 1053384.764 632458.1213 1068992.556 1049016.492 956840.8047 1416591.979 858608.4463 921969.8501 836540.6043 1179490.855 1234557.368 1146926.347 508607.2235 210226.489 558723.0296 152355.9757 172792.5137 120895.988 859583.0001 1211930.269 1201520.509 1080081.671 580564.4062 1019771.555 815093.1472 1003211.826 1170713.075 466782.027 438669.2449 583110.3175 1548701.409 1295434.464 766553.7196 1110631.9 616362.9716 1262984.871 1146390.895 1345115.065 1042648.72 1283606.187 1101148.151 931044.4619 328633.3052 802451.2102 962870.473 931500.2246 878101.0954 917146.1746 1020754.095 729246.1912 1299393.946 905889.1907 1213286.252 1397818.184 1161014.517 676348.0476 1003885.224 1189052.045 643369.2044 942542.3994 344564.5059 280151.4662 274121.6205 243198.1187 173539.6241 235228.2293 872104.2505 1199908.337 1386060.932 832709.1328 910364.0755 1122992.433 1322245.866 1247505.29 703362.9598 1148834.33 879206.5582 1058174.159 774365.4979 981178.2245 809231.6618 708359.1684 934786.6794 1057648.298 897748.3742 774920.7503 1082075.86 1184303.551 923099.4677 318067.4157 1004283.521 1092334.572 730802.6236 587928.1949 1005538.504 1111396.229 1155800.834 1002629.095 877780.1829 977199.0341 958787.5324 931398.8611 1248332.857 1280775.103 1226109.307 158923.8812 378035.022 423629.9853 1035192.803 - - - - - 215.9833 265.7 4 216.0152_90.3 1539123.491 3517724.819 1703174.298 3189500.884 1982506.737 2499897.295 0 0 196155.4625 0 0 2592594.975 1981299.942 0 538385.3695 0 537787.7058 0 0 0 3788132.328 1163945.631 1312291.915 553416.0037 3406327.327 2816307.367 237001.6594 0 1366118.971 164926.5239 539500.1989 0 0 1614607.198 0 587192.7703 0 855624.7055 0 371904.3331 0 2013950.412 1230554.1 0 2903052.695 3220008.264 7117846.145 4118413.683 12106802.48 12861622.48 2705655.41 2936566.252 556578.6135 859299.0032 666511.7698 595737.4894 911926.0967 0 595252.6888 1222254.681 651877.7373 1037015.632 0 1920395.733 613469.6267 560650.8752 629668.1857 944285.8257 934904.951 943228.2504 649310.6194 883053.287 968916.0809 762160.4338 669123.346 983899.0253 724288.1802 611120.7163 0 901178.4804 627898.0197 602562.0859 0 1302390.671 1122344.14 2185701.021 1353195.756 745090.3021 990417.2832 2460313.348 589454.4053 724421.7125 2466115.873 3153200.142 3289697.728 3519718.146 11159084.05 9724354.663 4355929.51 4056425.796 578290.3069 506707.6497 1773345.103 375278.4902 1505345.675 356838.5162 717328.9536 350410.0037 1202456.481 0 541534.2323 331950.0927 1560168.051 1065463.43 520818.3609 559802.836 403261.5479 672955.6223 1191576.445 719320.0157 449676.0771 252932.9837 883819.1022 1079576.78 728229.2199 1087816.628 394403.9454 852565.7886 1897092.064 1627484.188 1638322.591 1592526.989 923926.4999 227885.6505 9441275.526 721781.9431 1208359.888 1272470.271 1957369.265 1641685.202 2085195.396 2924514.439 4683354.712 4345645.532 10549041.7 9506984.126 4333163.066 4369533.613 0 0 4137633.085 0 0 0 1358228.692 1353720.663 1031349.209 1147164.387 433641.3439 1209085.474 2583534.363 2758954.072 0 1282185.341 0 1704748.714 0 0 0 1243304.225 1585466.015 1403597.475 0 0 1303457.002 3227982.553 1441755.33 0 4757290.816 848286.3292 826898.1596 711975.2059 1394471.466 0 840671.9068 2190004.854 2478675.541 4745007.304 4909771.091 10222801.37 1706196.582 C20367 4-Nitro-6-oxohepta-24-dienedioate M+H Unique NA 216.0152 90.3 3 216.0197_96 3238350.01 0 6138277.305 3680294.576 2566673.824 2130145.795 170456.6244 145928.1919 886086.2673 1494802.748 2038156.111 977884.1702 469671.6797 1292109.684 457326.2111 1431127.684 321111.946 0 1633824.99 192656.5319 1208261.989 927670.0434 127173.9755 149762.1119 3277832.47 3470518.137 0 927335.9119 667522.4889 1050148.111 192417.8665 500007.2113 1467299.166 159733.5498 1022839.386 985448.2704 449726.6824 214720.241 379904.2355 285407.3989 457550.3444 723397.7576 1755179.846 1239930.652 3070590.551 3642825.178 3946388.61 2956571.95 0 276884.8251 3839517.601 3690434.031 513525.8714 402058.1416 442533.1126 381732.2294 385977.2684 239182.2267 462051.5053 329450.8998 530302.2013 295769.771 2136755.291 1170501.978 733789.6204 181115.3421 696766.3505 1235844.88 184889.0501 0 911779.2759 281421.2831 313472.357 425954.4915 686485.7702 2344072.589 1167872.534 347609.245 904136.2034 1439504.982 1133225.941 0 3003368.367 761225.264 1949430.777 880253.2009 1370803.532 663110.5262 634290.6428 1867184.465 751819.4965 1619124.692 3845985.544 4000868.572 4546348.585 4969026.119 0 87168.95569 4019014.969 3794735.907 0 0 4222555.975 779617.8297 826450.809 319015.1256 921462.109 0 1004291.345 1044914.806 1190966.34 144934.6463 2455592.265 1514092.75 308044.4188 0 101543.2612 1443633.555 771507.2857 1250386.835 0 0 995559.8744 740983.3839 0 2440583.035 196892.0215 510137.0961 3329670.729 2032562.132 1826812.386 974421.6162 1064917.199 271874.4326 1336392.697 174430.1693 321192.369 512089.8659 2437927.848 0 3490399.782 3492611.521 3216710.545 3249697.156 52969.98707 0 3332046.241 3535406.02 0 0 3569297.974 0 0 0 362336.6377 540794.0767 361640.6221 2166764.687 624916.9367 658056.0988 2604361.003 1338377.645 3464319.812 936317.7888 1529621.88 957827.2284 1277983.945 0 0 2199196.961 1867314.485 496202.3671 0 1780271.662 2023817.534 2979853.881 1609663.878 241484.6085 1458797.811 2006009.842 0 1924151.399 796034.7027 1742865.604 827308.0919 2618443.994 2521611.853 4283224.774 3537786.204 0 0 C18937 Fenaminosulf;para-Dimethylaminoazobenzenediazo sodium sulfonate M+H-2H2O Unique NA 216.0197 96 4 216.031_80.6 0 0 983116.3394 191274.1415 1001446.524 1254397.451 867771.4178 552270.8184 0 517494.5305 1013054.763 4611410.801 1018537.688 545479.4343 459434.4637 781637.0682 2685441.287 407392.1714 0 492808.8179 766096.1508 3861147.67 1522182.452 517947.8354 1546215.804 2706060.787 4849223.371 686025.6895 782785.8205 293761.8321 1124116.256 819666.6113 2190599.648 508400.3003 1356335.87 5613346.132 1936916.241 13537968.03 7218883.886 5388798.874 13983988.4 13659615.06 781995.2966 570036.9538 1948547.269 2680945.271 311848.9844 1222646.697 4389114.399 0 155759.7461 128192.8569 127354.4822 193638.7831 15608.07711 0 0 169508.113 0 1195534.53 271074.3044 372224.7989 2093218.772 2625189.823 1280610.709 4731446.265 934941.0237 292557.9165 7050907.453 2498129.643 940236.5358 12293848.74 335862.6545 585912.6047 876806.6179 4849199.16 229522.4047 8240249.39 4691873.725 305782.3865 3512610.084 15927194.48 3282457.396 5999285.828 1397968.5 1905194.934 5609044.768 3071135.329 479865.1926 12275428.58 7566435.96 6296369.573 1267018.359 895382.4452 424807.1541 474700.5674 75468.44569 317394.0505 370646.373 373842.3006 390571.8521 399670.8025 1136408.829 1063436.559 2153063.506 8446764.717 2376744.845 13235392.46 10667928.06 970203.6634 7643429.082 1296266.843 11843164.44 2460008.255 568550.2625 351543.5502 5684821.693 1949009.003 1154393.791 3755904.264 412025.1974 458536.234 505793.7454 693808.5641 1214732.73 509884.2788 3531344.191 691436.88 0 613195.6413 4704795.065 1109802.903 942240.2226 4788327.493 1794903.236 15034102.42 7849155.879 1683554.176 2273753.022 780322.1289 1119274.297 1244522.283 449374.0635 466629.7448 392188.3323 2287707.933 2689343.158 0 0 0 0 0 0 87359.96752 145911.0893 1746863.674 165885.5411 0 1561183.175 1226450.985 330231.0076 8053884.166 3534564.465 1235662.825 9953115.155 301306.1457 853899.5904 9442.345492 0 9404426.232 2238450.004 934921.6131 279374.1558 1752222.882 1752090.078 9271247.243 5762708.459 335234.4599 4590352.487 3145088.93 2488589.638 6165266.495 11726186.85 9843673.76 8769691.826 338383.495 419964.6573 0 0 0 2027768.075 C00850;C01756;C02180;C02380;C07770;C12849;C13690;C13691 Aryl sulfate;Phenol sulfate;Thiopurine;Phenylsulfate;Phenol sulfate;6-Mercaptopurine;Mercaptopurine;Sulbactam;p-Phenolsulfonic acid;p-Hydroxybenzenesulfonic acid;Phenolsulfonic acid;4-Sulfophenol;Dopamine 3-O-sulfate;Dopamine 3-sulfate;Dopamine 4-O-sulfate M+ACN+H;M+ACN+Na;M+ACN+H;M+ACN+Na;M+H-H2O;M+ACN+H;M+H-H2O;M+H-H2O Multiple InChIKey=CTYRPMDGLDAWRQ-UHFFFAOYSA-N;NA;NA;NA;NA;NA;InChIKey=NZKRYJGNYPYXJZ-UHFFFAOYSA-N;InChIKey=DEKNNWJXAQTLFA-UHFFFAOYSA-N 216.031 80.6 4;4;4;4;4;4;4;4 216.057_83.1 0 610426.9671 158285.9022 179306.2748 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209500.6585 245596.8142 656603.8085 429195.2341 0 314683.6375 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 117212.1204 225613.045 318433.4334 379525.4642 199252.8969 200021.769 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159290.3966 269684.2283 396937.3587 282512.0771 229126.9687 234742.4227 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234108.3456 200261.3925 263294.9364 1102336.128 - - - - - 216.057 83.1 4 216.0631_96.4 572296.1104 11456786.46 6469117.844 6672724.792 256887.168 201446.8106 374538.5028 1413518.277 728765.4755 1758378.136 1919149.013 2428491.138 2287254.565 881520.8019 1011575.52 1296963.514 976091.802 765593.2509 1007292.112 641603.5666 1657486.89 2905116.916 790678.4114 658686.423 490268.2425 393810.75 567950.2236 2331299.581 1236831.763 1267513.48 1133035.384 628212.4511 1177851.997 2225786.263 513544.6223 1454736.756 874477.9706 1561525.692 455713.972 444253.2824 1182219.519 1467565.787 2036502.085 2293306.353 274764.3602 958293.4252 7477233.984 7214473.081 11759453.36 10757506.56 7236127.444 7303594.126 4147123.709 0 1649228.187 1708363.302 1361085.246 826613.0986 876552.6475 1297939.402 611427.3504 1035969.074 1513878.667 1337992.186 1288500.903 690625.1915 1129036.735 827654.967 742705.0913 815234.51 830225.4161 1018460.953 0 277672.2473 679712.1905 696686.7024 1406316.107 811616.7002 820480.1864 789845.1998 505700.3121 614419.2364 1849729.971 1058724.561 886832.3311 2066715.329 901897.1735 1579120.5 911466.2234 1660529.882 848637.25 2389892.257 569772.6832 311892.5117 7006905.836 7135457.439 10326598.5 10523092.14 7803485.47 7505384.793 255311.689 124701.5719 259412.3376 303235.9947 1799444.546 703002.281 628155.2526 1026272.52 3104530.398 548209.7302 2538158.637 760088.9187 1185726.497 2985055.006 1116541.304 892918.6187 1031125.921 1637774.48 1204931.819 943772.1587 0 0 1097977.139 662549.8178 672165.7582 2381250.644 1285071.179 1202667.737 2294588.362 1904271.669 1112614.224 1449814.693 762641.4273 556162.6726 1175443.773 741294.5708 2493239.516 1304431.198 570353.838 282931.4824 0 562276.9513 6755541.336 6811467.742 10505869 9515768.381 6787230.886 6747259.186 0 0 2339342.792 0 693260.3832 998297.0148 533193.7685 2958154.303 1125046.905 1124580.123 1131403.875 906333.1779 810717.8656 1542949.541 852816.0673 1315446.52 1790744.925 335168.824 1672378.712 0 0 1962229.069 1121877.387 783616.4671 345136.8003 3440723.927 1384467.225 763364.5744 1209307.692 1757079.608 280154.3324 2689983.318 3271134.503 1278755.169 1036017.125 868104.4366 807352.8975 748928.8292 258625.3431 7076449.362 7145521.575 10810967.91 1036362.957 C01233 sn-Glycero-3-phosphoethanolamine;Glycerophosphoethanolamine M+H Unique InChIKey=FRMZOWIQVCBEAC-UHFFFAOYSA-N 216.0631 96.4 2 216.069_33.9 0 0 0 0 4974806.709 4922291.104 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4612601.972 4839869.96 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4457105.014 4539171.074 0 0 0 0 0 0 5083267.919 4955730.541 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4306501.893 4811547.073 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4565496.074 4707800.181 0 0 0 0 0 0 4311363.277 4429188.57 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4282296.188 4330697.71 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4561413.727 4398546.533 0 0 0 0 0 0 4433697.978 3607329.632 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3909384.81 4269699.169 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4291052.194 4437934.314 0 0 0 0 C10509 Ononin;Formononetin 7-O-glucoside M+2H Unique InChIKey=MGJLSBDCWOSMHL-UHFFFAOYNA-N 216.069 33.9 4 216.0844_13.1 18458.69869 0 0 0 23378.62285 33772.66143 33024.1447 35492.30832 1216699.916 51286.31264 72140.16956 85887.9715 0 373601.9357 36123.32533 572351.3723 0 59581.42461 27368.59196 13179.07811 100186.7835 64425.35892 40256.2357 56237.87134 54010.90016 57021.2028 1573697.54 0 18077.07567 56188.3273 57313.78045 23506.66741 473330.7433 77850.2877 48581.64317 74952.96555 31781.52658 75447.90383 0 516054.1099 0 1790140.392 705230.6669 98078.81847 67387.95868 45091.46632 0 566879.099 0 111691.1542 76620.01687 52943.70035 86967.98929 1900402.677 106372.2491 61210.94242 96990.65692 97384.98888 704363.3236 57712.67637 79558.43831 77104.3511 111329.2383 73576.52921 273809.2618 113946.55 134927.3749 82280.24414 75013.32387 166771.0157 91730.4821 132691.8101 91541.70616 1930614.455 120004.1601 237748.0995 54937.098 90751.51677 116139.7832 124577.4956 144620.5427 85404.77197 69240.97513 86912.30993 94621.61422 123844.1297 99328.42765 124818.5186 150079.7903 186174.8941 145547.6423 109385.0368 147535.3195 133879.7638 110315.9501 131056.8961 86929.09001 108880.7099 107873.3459 92851.33939 71298.93211 130791.4413 92096.37976 168279.6942 136181.515 109221.0051 113874.7115 111552.929 153447.5545 86902.93358 58832.52034 612893.4503 2596739.749 196123.0562 115105.7464 137573.1197 205351.5926 137719.6044 121369.0944 119242.2491 168585.6219 82533.74556 199658.4082 131468.6514 120116.6502 206130.7785 82154.01213 128480.3634 81743.29156 96533.1761 193646.9013 103906.9908 158167.7424 61439.94809 146928.9851 200181.8093 98843.69062 163589.9301 124711.1993 122369.1342 302047.2729 145666.9631 117944.7327 75953.2019 131745.2821 28985.54418 23345.6662 28847.19944 2773025.837 878695.3816 17520.3728 34747.99704 49039.55872 14542.25727 50723.35045 489048.7225 44534.87224 58103.64833 27626.70728 850103.4176 32471.87953 37811.65216 65538.42393 60087.30648 16660.6761 28102.67055 66410.78432 22742.34931 972858.2148 51086.53527 71216.77084 64458.90484 32156.48219 62377.99917 51902.98431 50353.95326 24705.2199 24562.09641 19078.0056 43741.36119 31534.76712 955400.016 62336.66301 24526.97262 45456.45372 69780.75717 46148.89426 86727.98838 65398.5261 20853.54929 1186881.358 - - - - - 216.0844 13.1 4 216.0848_115.5 265659.0922 0 0 422688.8471 4810999.835 5016673.31 579226.2539 577987.5255 988186.2895 3461932.697 2090162.42 1681764.163 1566808.248 2805666.795 1290017.081 3692406.073 1346441.967 1180141.57 1747534.283 1327042.416 2600912.572 4214349.347 2009382.131 1429351.855 5004248.965 5628343.115 1398830.724 1969174.711 2506930.596 1571213.345 2148670.462 2225554.187 2823745.989 1591596.654 2517567.804 3005703.247 2170261.772 2513095.387 1737039.455 1810859.784 2001116.358 3668022.053 3253203.332 3085676.169 6211121.768 5119866.584 534906.4717 495822.2579 496382.0431 434256.3271 1835310.067 1704876.686 2223787.733 2198041.9 1451328.148 959599.9638 1387700.649 1703133.269 1850691.854 1687160.887 1058602.838 1636951.509 2728508.5 2294951.384 2772108.368 1459057.985 1362052.303 2395369.882 1701850.207 1152760.767 1545932.247 1992782.918 2610158.34 2654385.94 1864493.217 3345193.261 2220267.887 1422080.007 1732184.373 2017525.513 1887999.946 2503668.573 3461801.552 3398298.877 2316123.327 1694676.665 2586961.609 1548105.329 2624323.861 4550447.346 2224468.594 2598904.016 7723251.702 8067745.226 2286433.141 1735546.383 710356.8406 109645.9394 272561.0901 333020.8977 1757300.086 1960873.207 1697039.872 0 1801668.707 1891604.737 2121963.441 1313478.363 2303732.664 1875553.959 2897480.423 2147187.783 5093644.312 3037960.649 1684881.787 1666939.153 1799810.728 2794139.357 2568643.152 2588529.072 1486911.581 1436374.733 2362183.063 1984475.491 2738413.476 3582555.657 2263990.213 3225532.788 3780052.797 2483294.925 4031317.839 2431620.106 2925615 1703036.669 5194040.858 2279868.744 1687652.428 2441011.223 3220213.55 3356064.34 6626717.684 6682879.896 275413.7726 223772.4233 0 0 122315.676 262559.6065 794956.6571 760377.3605 3337692.852 647427.1987 838508.4934 806373.9089 2845371.519 3644857.554 2666988.719 3126036.043 1708359.101 2250612.356 4745711.856 4419006.879 3492449.124 3251983.669 2488436.923 3934707.519 1842414.767 961197.7807 724537.727 3825940.826 3378213.189 3426656.192 1375534.678 3202810.667 4341133.947 3872160.73 4538517.971 2221426.688 1923579.837 3929173.814 4471742.763 2732262.464 2632711.179 2940898.751 3175113.221 3763155.698 3723093.918 0 0 69586.93529 419197.8477 C11711 Succinylproline;Succinyl-L-proline M+H Unique NA 216.0848 115.5 2 216.1231_228.6 265863.5683 704855.9266 493663.785 470953.8489 757729.7848 385209.5119 917328.1184 848344.6552 549390.0794 762721.1158 1120023.494 1006081.438 1444191.888 1298786.255 1239633.232 1102214.363 1459070.454 552541.7706 1233969.875 1364935.734 954246.3236 994323.7158 1353109.396 1030179.249 716967.6811 1208136.789 313983.6545 1021547.847 847881.9344 1050920.963 890244.1009 875754.7396 1375857.964 382992.7763 1249879.4 1020486.328 1338916.118 1293973.959 842026.5695 988613.0773 1051685.822 1081434.881 847543.7589 1599784.299 767642.9665 1058610.202 1208389.916 1514037.944 1317769.054 1421190.701 1504844.416 972983.6659 1030378.383 1397178.023 1311483.182 902590.1078 1188626.581 878954.2037 651635.6865 1188180.24 950423.7154 1413005.736 2066520.276 967470.6092 721489.9524 809956.667 1083063.281 945822.3401 1256949.491 1148124.424 830580.4271 472738.2983 794096.5082 564569.9623 877476.3385 1065881.638 828801.4937 1126017.245 1001366.51 1023161.514 764259.1826 455731.7418 997489.745 911378.9625 816052.8607 909594.1831 1104355.238 868260.4346 910138.1521 1010589.429 826143.9087 1054520.257 937967.674 885054.1973 657132.959 812237.6244 1015996.674 668296.3978 1238914.486 912647.7393 1051472.567 715615.9602 1498036.191 943157.5062 1094295.042 1210682.506 1130351.457 1055848.273 1203585.153 1084238.088 1485946.213 1165341.285 792505.0916 1365744.277 1132090.242 793300.6746 1317599.488 1222431.577 1004052.855 1365100.119 341081.4411 559362.0163 672281.9241 914780.1101 818551.0209 992793.7134 812546.4924 952089.5879 995960.4222 1448346.704 1576002.123 943276.8837 1352926.017 1282343.664 383800.5628 922884.5611 1407021.856 843353.9019 654859.6178 708270.2374 885317.0996 1583014.55 895241.8574 622160.5955 1229935.535 700254.9878 1402065.608 1203244.077 876913.8469 690944.9966 1679757.208 574630.8459 1005543.531 1241375.292 638979.7761 1401724.726 1102552.631 956982.5806 1442589.191 773254.0451 735774.0172 1195710.802 354879.6027 1102343.143 664430.198 843188.4741 1382283.322 457801.0345 909404.1955 690564.0357 1127913.804 1203716.766 1397217.239 917495.6901 875700.7218 1044696.151 1044453.608 893963.7082 774375.8552 1108531.486 992833.4013 1320962.66 858214.9453 906811.0167 1090702.762 1319083.473 1144069.935 659810.3235 960186.867 521276.8947 1342261.145 C12027 2-Amino-910-epoxy-8-oxodecanoic acid M+H Unique NA 216.1231 228.6 3 216.129_15.6 248240.3481 0 0 0 727442.3684 650154.6664 265583.1989 24190.6592 0 54435.29308 772147.182 0 0 108563.6909 82580.08147 54609.40087 218749.7417 36949.33096 81994.44617 36588.14523 668310.7897 46888.86342 753449.0603 13997.10962 555552.2523 588081.1716 0 87426.08168 38188.96965 60575.23075 222995.3778 0 302660.4645 15635.30566 40438.08179 89667.06001 58666.20036 4602.213589 11541.79405 44098.08259 0 181408.6765 68679.15707 0 441287.4188 356224.7707 36021.08582 173395.1015 233376.1152 105348.6287 148052.0726 152473.8369 141795.7248 148599.0201 100302.0719 111286.3352 158093.7736 233452.2796 186160.9248 239025.7417 153007.7135 179069.4873 201024.0714 176841.3224 100791.7977 555398.4336 95161.40421 132177.2328 99174.48283 0 113413.1275 103038.2619 273992.0421 109989.1139 145833.2026 165736.5157 216714.4653 221989.9093 194858.6395 148417.1884 219821.8708 85438.92535 188635.6954 182213.4915 152417.4865 961755.7577 148963.8454 90175.84532 116576.3025 143949.5304 1172144.948 180363.8039 105439.835 127672.6857 132040.1328 87076.57281 102953.4458 78474.59821 47440.3642 207846.7036 82423.40279 105311.1796 112662.7273 144713.4157 94516.32428 170016.3445 253208.0307 301546.9529 275115.2371 595730.5538 0 200433.529 303841.9713 335769.4059 311887.7972 232318.8389 263669.0084 444267.1412 196367.7113 145141.684 229853.7613 227238.9069 284196.2395 224410.3085 388035.2903 240610.3924 456642.4545 286210.4263 230128.3522 0 265077.8471 244764.36 391679.8606 0 411132.1307 263951.4002 0 0 227238.1268 242035.6128 307034.0907 406298.7065 522750.2173 146396.0652 0 106899.06 96842.78429 95775.04434 111703.8898 118622.6656 92064.24252 82671.31912 107762.0892 107613.0307 101475.9031 151228.4456 115009.1853 138063.475 101764.7914 291994.4923 129356.9758 137062.5736 129434.5813 1513758.722 118679.2967 1200739.626 125779.991 167846.6517 92083.53903 628549.3112 166472.6846 232588.6634 130450.0249 120226.5128 1021789.432 128521.7727 296613.3485 110118.2204 110218.8979 80452.5007 112985.2896 146730.1227 141764.7684 113061.6366 136467.7379 144878.2175 106328.275 101237.6332 108771.3803 115581.3686 130356.6186 - - - - - 216.129 15.6 4 216.1595_21.8 505394.8026 473792.5831 247984.1136 242615.5664 2349435.153 2160620.531 241101.14 5868017.871 10514302.17 1990273.701 2326562.437 255731.1549 4215581.463 1275279.814 1773880.025 1882990.834 728113.9121 2262664.847 236033.2573 289775.8689 6421803.884 242449.2651 253432.8797 264627.8328 2100301.473 2046328.061 27196852.77 22714327.12 1736559.19 255785.05 643025.5815 1918291.103 1516495.91 243330.0502 6178730.156 840278.2749 263809.6758 1794535.559 2281159.338 3465268.094 3510609.064 3669356.229 1079453.095 1566893.035 1961896.951 2296453.31 230642.2537 231296.2304 219513.4219 1412122.114 0 0 3950826.033 3787375.141 1016387.436 0 2540375.845 4160718.973 21960384.46 1355173.526 4414805.196 0 2376271.439 4211277.064 0 0 0 5914011.821 7142066.261 0 3182808.559 2168575.178 3214063.19 4388851.874 0 8430558.567 6015358.159 6143270.863 6686236.134 0 3256541.221 0 9703602.333 3056075.488 8995935.449 15773557.6 2846667.493 0 7665745.668 4890145.009 2088850.743 0 3545608.898 3380474.425 0 0 0 278725.9982 204904.678 179301.5299 3204727.038 3005558.241 178573.856 31288739.65 2419270.656 854375.1097 2020837.216 2004918.22 246779.3825 9718587.297 285078.4867 2522568.41 3331530.991 1109793.931 1234640.381 228327.8111 208047.2823 1684062.867 219350.284 220663.9309 2827606.627 3036522.722 13517671.92 2004027.797 3005320.318 5364290.447 1841734.328 8310884.36 263314.796 2198200.602 223739.2555 220966.8778 3624156.654 8307753.783 3895770.355 1997832.42 1833399.906 212673.0485 215647.6413 225977.5295 3034550.936 3048307.206 193490.2324 204278.4875 194408.2818 412531.1934 397216.6247 396654.5887 2522891.826 2633469.063 8565224.381 2023638.714 2264459.583 413336.2309 5447854.906 1488068.587 3231762.164 435855.0791 4446387.957 425949.4987 9452430.142 2300508.353 4573318.982 379847.6442 395814.7281 437660.1027 2926329.356 2296159.569 2407256.872 4241901.134 2408631.549 6960153.274 395885.1347 382009.1106 6382716.636 3526418.661 375060.9101 383818.088 2102797.896 388799.7707 382139.5833 858686.8057 382257.5865 32882547.69 3710721.762 2513423.587 2493301.603 396844.3671 390245.9185 407748.1088 395380.8838 C18830 Ethyl 3-(N-butylacetamido)propionate;Ethyl butylacetylaminopropionate M+H Unique NA 216.1595 21.8 3 216.1707_33.6 0 0 0 0 2354409.201 2553892.202 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2949723.982 2970228.97 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2936452.627 0 4392147.483 4666532.975 0 0 0 0 0 0 2975639.257 2812844.621 0 0 0 0 0 0 0 0 0 0 0 1863688.929 0 0 0 0 0 0 3743429.662 3675188.101 0 869159.2268 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4370885.204 4335731.382 0 0 0 0 0 0 3351616.886 3213707.013 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3461255.127 3308880.474 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4066940.014 4149640.893 0 0 0 0 0 0 2925501.39 2795695.502 0 3672318.111 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2966294.014 2925492.222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3941979.899 4326501.947 0 0 0 0 - - - - - 216.1707 33.6 4 216.196_10.2 113159.8443 87343.2958 92617.64442 0 0 30032.25129 73449.6496 0 0 0 0 0 0 751475.9254 57223.39859 0 36796.96269 85188.07765 102151.6349 0 0 0 95225.09023 98150.29634 0 31143.42798 0 85211.70295 122269.7607 769101.7787 98813.37981 121223.1598 0 117001.3184 0 0 92739.90536 28793.89172 0 76271.88877 100502.5889 0 96920.59938 79759.18019 0 0 75649.9527 0 61816.94477 28598.49933 0 180924.6296 61515.1114 153824.2884 2644524.062 241861.1363 122831.9274 145299.8124 2662154.515 83497.36116 311971.1045 303418.2471 135141.8359 0 230461.321 92482.87536 234330.6359 271501.9176 0 162324.7981 0 201550.254 205648.5113 135622.4256 224628.652 277150.4237 266632.3202 0 239914.1803 0 169454.807 160870.415 0 248513.7091 0 207039.8248 114741.3696 0 45184.52114 454760.4929 205097.9144 315118.9041 0 0 250178.7443 174646.0591 134104.973 137179.9884 82883.79124 150476.3957 87105.83825 94708.19504 124522.8314 0 129218.9603 69846.76983 148569.702 151769.4091 0 0 0 144748.7126 98788.33999 144081.3582 0 155848.1719 174096.869 175133.4912 142234.3278 156776.9854 2590920.003 89681.95957 168909.6115 145373.6806 0 161186.5458 166766.5679 0 157819.8273 0 0 140459.6307 114815.4405 181709.1313 0 0 148503.3581 111076.4594 0 0 0 0 122563.6155 101629.3759 109224.3611 68339.14131 56525.27202 80460.26113 65428.81204 77886.58159 59333.56875 70932.99677 82815.46421 63491.731 0 0 97496.90902 0 81694.83564 0 0 0 2290977.359 59779.74494 3995858.661 0 0 50908.1021 66085.58646 1134691.107 0 0 64774.15128 0 66174.93699 0 63857.97209 69351.78064 117636.5182 53415.10501 0 0 102054.0742 0 75633.12282 0 0 77177.54191 75708.3502 71764.53314 57408.78542 C02477;C04814 alpha-Tocopherol;Vitamin E;4beta-Hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol M+2H;M+2H Multiple InChIKey=GVJHHUAWPYXKBD-IEOSBIPESA-N;NA 216.196 10.2 4;4 216.5323_280.4 0 0 0 0 165412.8692 400574.5295 0 0 82026.16023 0 114109.9945 684675.0543 390356.9664 133773.7265 0 0 184342.3432 0 216124.624 0 0 151443.868 0 457854.4154 61585.62828 121975.7693 0 141527.6234 402903.2839 248842.1201 0 157299.1295 393851.0383 141596.7245 0 456037.3382 399056.4203 147271.712 0 99808.41471 0 180514.2826 139957.5709 349163.7723 276969.5631 158265.84 0 0 0 0 0 0 0 0 0 0 0 0 128565.6123 117673.6837 0 0 0 0 0 0 0 0 0 98963.45186 692386.9958 0 0 0 162232.2571 0 176579.1118 345615.257 0 131815.8263 0 0 342711.5166 170657.1754 0 298951.1898 228147.4409 123945.5274 688330.3599 102963.187 178699.4848 190553.168 293832.5688 0 0 0 0 0 0 0 0 0 291990.2757 0 155160.4531 0 0 0 0 294211.2489 308063.1224 0 260625.8614 989841.4349 0 0 251576.2809 121570.8361 219117.8219 148004.7003 0 0 0 225157.1139 193102.5644 155056.0922 106472.1301 0 296304.811 142386.3411 164998.5029 107250.2374 396100.8956 0 155313.3466 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224156.9123 56278.92797 98849.71663 304951.9065 0 201487.0239 170508.9101 314302.0887 341191.1924 0 0 237446.9835 0 0 0 328826.4293 202097.3804 0 0 254499.7636 114457.6291 711357.8998 179861.6144 0 233091.8882 151180.5343 400869.3024 156290.3783 49148.85446 214782.4546 469738.7001 0 0 0 0 0 0 C17092 Clionamide M+2H Unique NA 216.5323 280.4 4 216.553_100.5 530901.6382 0 0 0 1174136.865 530542.523 241960.7977 214381.731 404900.2212 433561.0224 487037.1747 0 0 483991.7951 0 2063276.68 380043.8209 382952.6283 396330.5087 188910.6267 957595.5601 5362210.151 433585.0322 833296.5195 873869.0507 1726423.778 761310.3149 644079.467 585782.7546 0 515228.6218 392638.1538 569245.8996 1090013.031 673694.4664 0 558399.123 504424.1852 551436.2639 0 1135604.397 1205744.683 595561.2215 766455.3953 1772552.139 890322.7748 0 0 0 0 0 0 491643.228 0 0 0 416661.0682 518735.3826 504626.1035 0 0 451665.4711 1218297.405 512733.4156 0 499799.1767 0 394583.1431 0 663650.8061 0 474317.205 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2535132.931 528388.2013 1248857.076 0 0 0 0 0 1239499.896 0 0 368408.94 0 0 1163721.319 727788.0348 0 0 0 0 0 0 0 1141529.433 0 0 0 0 0 0 520153.8122 543430.594 0 0 0 449111.4105 1803728.664 0 0 935542.0303 0 0 0 0 0 0 0 523207.0113 0 485710.9584 0 0 0 0 0 0 0 0 1866936.644 0 0 121336.9264 254324.4295 0 0 0 0 0 1793365.196 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1542285.888 118607.1201 0 0 0 0 0 0 - - - - - 216.553 100.5 4 216.8331_58.7 6526148.796 15185414.58 13399751.22 13491486.74 8611204.615 5525022.158 10153405.34 10189202.25 7167661.083 11805054.09 11683265.98 5750948.507 7803479.347 5373325.178 10606484.27 8520456.482 7155251.494 7866813.294 7747431.15 7164976.66 9693506.728 5499207.764 10028390.13 10742033.44 8280551.112 8886450.075 9252147.903 7791859.098 11767055.91 8251494.442 8016484.267 10604580.41 9698051.606 10726609.51 11911537.34 8855286.994 7461964.577 8429919.678 11141155.88 5424349.864 8558996.155 12631972.59 12096079.97 11697984.06 7792582.265 11068312.12 14791066.37 14416406.87 16183557.23 14337343.74 14485960.85 13952463.75 9333209.6 9688132.021 15987474.61 9946863.704 13607691.42 10713402.67 10698500.97 7946186.108 11062044.6 11590365.82 13956385.17 9511402.973 9206982.708 9142540.315 9552320.731 9397734.903 8766788.291 10258432.43 10276885.26 12530809.69 7514288.165 7337416.614 9369184.667 0 11310861.11 6914182.198 9745013.125 10290001.57 10001687.58 11281252.03 7377101.938 11614091.69 9075782.898 9461938.064 9527201.36 9649382.897 9689897.329 11241200.52 9610258.084 9645375.112 9647541.587 9799724.73 13008100.19 14058104.16 12594774.48 11794750.52 14773401.14 14266842.28 7795509.549 7406172.504 10075196.42 9152169.589 9757136.102 10619255.08 9713796.661 14599632.8 9526012.93 6410089.122 11602941.24 8704166.514 13123791.92 9370001.537 9239477.585 10934414.48 9645100.08 10848090.86 10839430.53 9967040.45 7246620.355 7342276.852 9774336.785 0 12008570.95 9783835.024 10966042.68 13550225.59 14724856.62 7925074.834 11767673.15 10740404.28 11678527.49 7644298.305 10334351.54 9232410.876 9555055.346 8956188.305 12193073.94 0 9676367.763 8839674.285 13510844.3 14464160.48 11832727.5 11579186.46 14330447.16 15356005.05 7637841.093 7575243.259 0 7015139.798 9779587.455 7892206.569 9673318.804 11016209.27 10023613.85 9671733.415 9638414.399 8863471.045 10557311.39 12236960.79 8629839.535 8475022.45 8356321.379 9223480.29 9109795.924 7375214.28 8156550.477 11342444.48 11840416.21 9090427.223 8784539.274 8782038.922 10484948.07 15115988.9 11387392.56 8403647.946 18444716.03 9495862.743 9280726.206 8180696.885 10633190.35 10771396.13 9205659.025 8821977.675 8703282.143 16904424.12 17063681.04 12341380.64 8982431.014 - - - - - 216.8331 58.7 4 216.8492_63 0 0 0 0 0 7399785.384 5467452.382 717692.5573 7311426.326 5065714.04 4398786.201 0 6887662.149 7184581.213 5746809.69 5533351.854 0 5839172.857 4520515.637 7120565.647 0 7782871.119 0 8292175.778 0 0 4328939.915 0 4699490.556 0 6869906.177 4233396.282 7289179.084 7617679.786 7922641.864 0 0 9219185.689 8006981.761 7737577.269 8639013 8509000.206 0 3778272.359 0 0 0 0 0 0 0 0 0 0 9524530.925 5282049.511 10066203.52 5826430.624 5235556.622 0 0 3678140.732 4897959.07 5271602.993 3033266.179 1146377.484 6071731.311 0 542402.843 0 0 0 0 0 4725919.757 4790822.497 0 0 0 0 0 0 0 0 0 0 0 745808.9886 0 0 4827262.071 4333969.288 0 5983041.715 0 0 0 0 0 0 0 0 4711783.463 2883583.121 3906979.063 148409.5715 0 0 6450682.03 0 6269218.018 0 0 0 0 0 0 0 0 4757861.037 0 0 0 0 0 7280195.875 0 9310933.966 0 0 0 0 0 3097098.887 0 0 0 0 0 8848610.395 0 0 0 0 0 0 0 0 0 0 8270771.565 0 0 1576512.045 0 0 0 0 0 4304307.36 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C20123 Dibromoacetic acid;22-Dibromoacetic acid;DBAA M+H Unique NA 216.8492 63 3 216.8646_69.3 0 0 0 0 0 0 0 0 0 0 642537.5021 0 0 0 0 0 634552.4248 0 0 0 588346.8173 0 0 0 0 0 0 0 0 0 0 223804.1851 0 0 0 1143781.015 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 492452.2538 725853.9142 0 635106.8951 559418.5041 0 0 0 0 0 0 0 393438.7034 0 0 0 0 0 0 0 0 0 0 0 0 0 726917.9046 0 0 0 0 0 0 0 0 0 0 0 0 733025.9151 800734.6826 0 442257.723 0 514446.9224 0 832476.3207 0 0 409652.1452 0 0 4353292.05 0 0 0 0 0 482956.2064 0 0 0 0 0 0 0 0 0 3846787.607 0 0 0 0 0 552609.3965 0 0 0 0 0 0 0 0 0 0 0 0 745892.7859 0 0 364983.9404 0 551361.1456 0 0 0 0 0 0 0 0 2113954.898 0 0 0 0 363606.3865 985645.9781 0 0 0 0 0 0 0 0 450627.1297 0 0 0 0 0 0 0 0 0 0 0 0 0 C19212 Bromochloroacetic acid M+2Na-H Unique NA 216.8646 69.3 4 216.9227_63.9 212578135.9 63465699.04 100374986.5 91153285.55 373164499.4 360737866.4 332836493.1 362096944.7 342130748.3 456209572 415209778.6 416844114.4 323138759 391060554.7 331893830.6 442062367.3 347965184.8 325672427.5 413742533 334191353.1 327401702 531707355.1 265655386.1 359641808.8 345845382.9 354051599.5 320778327.1 318093645.4 433029101.3 396132439.4 385893259.3 380912935.7 360054892 414774747.4 410453983.1 344464013.1 308119445.2 405062770.5 393316887.4 365686815.4 420771647.2 443551872 472643449.2 464440473 351592990.2 349777477.4 96188857.07 95830807.24 50669148.44 125859679.6 139942202.5 142417882.4 193228318.1 212024123.1 389175155 332867055.4 345210611.7 406433449.5 410187994.7 328239696.1 379426535.8 412330138.5 457956683 443710734.5 404092275.5 292352763.8 308366944.2 384709635.1 310082402.2 429138874 329049026.4 337694371.9 166914245.3 172257731.7 380182663.6 364441995.1 477238804.9 338813571.1 434372458.5 402252853.2 449703611.4 528150684.9 352794730.7 370652170.7 348162837.5 325127596.9 397450232.9 417017561.3 377941211.5 374241283.5 311559452.6 420319806.5 428410608.4 425768790.4 190328366.4 155913777 120191776.7 116308188.5 186115521.1 115013687.1 172369341.9 191514256.6 376657772.5 385868111 375092348.7 456984991.1 345630442.8 389998692.7 371135588.7 374991982 366544379.9 228346026.3 421780348.8 406096691.3 351346047.7 490125478.3 446077245.9 403828948.4 392191040.8 364320625.7 171809059 241502943.9 492609471.7 493625918.9 336047792.1 358050499.5 388340070.7 341529106.5 386804330.5 324956855.1 368653450.2 367032337.8 331694382.3 299194399 357655861.5 444329164.2 447554311.5 441615560.8 365498645.5 383691381.4 378325095 368771106.9 138542388.3 127870087.4 141808614.2 163770624.9 147740406.8 150334881.2 199062430.9 191474344.9 395189771.3 261215904.9 231775115.5 244118427.3 326130437.8 404953617.6 369494127.5 398074416.6 300044776.4 436405430.4 399867705.5 436045619.3 364115161.8 422902202.8 336077026.7 398208321.9 397826373 190867815.8 190562063 393969700.6 410841749.2 359587243.4 223009821.4 398535130.7 369625516.4 438126135.5 371084015.5 266608103.7 367669483.4 388315170.1 447400785.3 378535186.2 455440551.3 507727926.9 385876101.2 452560036 452746430.1 221779158.2 217597206.7 219838227.4 299319068.1 C19205 3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone M+H Unique NA 216.9227 63.9 3 216.9399_220.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 534558.3391 672508.2314 811149.3922 0 692879.0974 0 510864.6675 0 734176.9693 167685.4112 352639.975 0 885101.5299 1016043.828 1141026.286 0 0 0 0 118348.106 0 0 552945.8227 1070721.754 0 0 1022245.714 0 0 0 0 399578.3843 0 0 0 0 836378.4616 730735.2689 0 771683.1895 0 1003762.789 0 0 0 0 0 0 0 0 1120043.014 0 0 0 965775.0616 0 0 945531.5336 0 0 0 0 0 0 0 0 0 0 0 318020.9255 0 622621.0097 0 0 132231.8855 0 0 0 0 0 265614.3698 747473.9235 0 0 980057.9998 1080635.088 0 1209134.455 1146437.856 400961.2681 0 0 232197.7204 0 926839.5824 0 0 0 531020.1002 0 0 0 515047.6742 857509.3813 792787.8957 509842.4062 0 0 653998.5454 445212.2588 0 0 0 452394.5616 0 0 0 0 0 0 0 503971.2426 0 0 0 0 0 - - - - - 216.9399 220.1 4 216.9506_153.6 0 0 0 0 601220.9955 0 589621.1153 1668943.455 0 1635216.123 468670.4387 0 0 0 0 0 786409.1722 0 0 1497258.32 1872528.261 0 1942964.449 0 1525260.143 0 2013522.433 811528.8317 0 0 0 1131870.76 1437039.87 1166111.157 1288934.842 1345865.733 0 0 1303670.451 0 0 0 0 0 0 0 507735.6907 0 0 0 0 0 1469314.645 0 0 0 0 1417266.363 0 0 0 0 1615453.348 0 825849.4471 1816104.51 0 0 794934.4161 0 1654854.36 0 1301290.442 514543.3528 1228061.709 0 955124.1358 950188.3733 488230.7156 1494798.623 0 0 0 2445525.041 970458.4636 0 943007.9278 996336.134 1563393.848 0 960467.5608 0 1175136.085 1765022.257 0 0 0 0 0 0 863315.7026 1198323.374 0 846064.2457 1675644.478 1189198.728 0 793661.2825 0 0 889431.8755 0 0 0 0 0 0 0 1060359.763 554217.2455 0 0 0 0 2971966.915 0 0 0 0 1341068.585 0 0 1992750.868 1661071.776 0 767512.4644 0 1806973.718 1397615.643 0 1421117.735 0 0 0 0 0 0 0 541405.3748 0 0 1383948.942 0 1244799.306 0 0 1509188.593 0 0 0 0 0 688509.8994 0 0 0 1849324.386 1152792.904 916216.7545 951976.408 0 0 0 1323922.944 0 0 0 1183380.327 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 216.9506 153.6 4 216.9811_71.6 3224717.189 0 0 0 659430.437 0 402991.3764 0 0 693948.0666 366774.6736 0 844968.4534 0 0 0 598311.4042 0 0 412336.9398 382594.5652 0 0 0 0 0 0 603410.9376 0 0 0 581527.4925 0 0 0 0 0 0 361770.6718 0 0 0 0 0 0 0 2217581.664 0 0 0 0 0 209175.7141 322406.0777 0 0 0 1240803.767 0 0 0 1288165.431 1005667.02 0 821626.8525 651240.6159 0 0 311806.7552 0 0 0 0 573413.6735 0 0 458878.5436 820109.702 585421.8391 0 0 0 0 0 0 0 0 976759.0845 453606.1707 0 0 0 0 0 0 0 0 0 0 0 654824.3798 858768.335 0 899637.634 0 817184.0832 0 314398.761 0 620579.2263 705080.7918 0 0 0 0 0 0 0 617198.7997 295543.5071 0 563747.6322 0 0 0 0 0 0 0 0 0 0 0 0 0 291009.4068 0 330799.7771 901707.0973 0 465960.728 0 0 3137955.809 0 0 0 0 659833.7487 441468.9987 0 441990.4601 278195.1004 551751.2532 0 0 646723.8864 0 328137.1465 0 0 0 2449213.946 0 0 0 654750.2509 579175.2497 321428.132 0 949960.9184 0 0 504798.8416 0 0 0 661058.8992 0 0 0 0 0 0 0 0 0 0 2679672.026 0 983625.5828 C11020;C13034;C17382;C18301;C20685;C20687 24-DP;Dichlorprop;2-(24-Dichlorophenoxy)propionic acid;Bronopol;Ferrous lactate;46-Dichloro-3-methyl-cis-12-dihydroxycyclohexa-35-diene;(R)-(24-Dichlorophenoxy)propanoate;(R)-Dichlorprop;(S)-(24-Dichlorophenoxy)propanoate;(S)-Dichlorprop M+H-H2O;M+NH4;M+H-H2O;M+Na;M+H-H2O;M+H-H2O Multiple NA;NA;NA;NA;NA;NA 216.9811 71.6 4;4;4;4;4;4 217.0062_16.6 1161565.149 0 0 0 0 0 0 0 0 0 0 0 223375.6275 0 0 0 41712.12341 61558.13495 0 0 183608.5502 0 0 0 0 0 0 0 204762.187 0 90725.10116 0 0 133176.013 0 89162.55045 109119.8493 0 0 0 0 0 0 0 0 0 0 0 0 0 0 91989.30698 0 0 0 0 0 0 0 0 0 0 92810.22281 0 0 0 0 0 0 0 0 0 0 84097.8752 84878.24221 0 0 0 184718.4591 0 0 0 0 0 0 0 0 110399.2593 107952.7766 91865.2886 105964.0775 0 0 0 85147.28755 0 319488.8252 0 0 1446908.503 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145298.8555 0 0 0 0 0 208997.4911 0 0 80592.55563 71084.61433 0 71529.40278 0 0 0 0 0 0 15512.49901 25735.68702 13489.1037 44569.33151 53704.81255 1049669.633 0 0 0 102992.6652 0 0 0 0 135935.4042 128036.4021 0 0 0 0 114730.9166 0 0 0 141133.2393 99085.8422 0 0 173861.9952 0 0 0 0 0 0 0 0 107499.9451 0 0 0 0 0 0 0 78591.0753 59644.77204 60799.45132 72001.65812 C18981 Salithion;Dioxabenzofos M+H Unique NA 217.0062 16.6 3 217.0175_73.7 2128405.981 1227638.098 803673.7155 784674.8452 0 0 0 0 0 3562455.175 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 755223.0969 798728.5217 1142261.906 1691825.666 997443.7001 1059729.212 0 0 0 0 0 0 0 0 0 0 5370695.201 0 0 0 404937.1052 0 0 0 450762.5282 0 0 0 268758.8761 320344.2167 0 701507.548 485425.0663 382851.0265 0 0 0 0 0 0 0 531510.8732 0 0 1055524.126 0 270932.0476 0 892796.0728 884728.7681 2219639.491 3542045.184 1434568.148 1371106.406 124576.4307 127646.8356 0 121391.5046 1246488.307 1769439.859 0 0 0 0 148284.1145 0 0 183436.4335 636148.6043 0 112755.2169 0 0 1012669.131 0 0 125453.9103 0 630235.2891 177499.9046 1026480.794 108031.2194 0 0 109087.4449 344272.621 664107.241 293316.899 1021461.466 1033627.533 0 0 0 0 0 0 1231341.079 1161576.032 3498036.562 2302130.096 1298550.66 1142011.24 265865.2933 73436.37231 0 0 54174.56437 110007.4248 0 56810.96055 47755.621 0 72633.69328 783959.1441 0 0 0 0 0 0 0 0 38899.60304 0 54198.624 0 855673.8493 0 0 2419578.839 53676.77892 699196.2379 0 0 0 0 0 0 523693.8888 307982.2979 0 1156366.957 1144518.834 2353335.626 3068427.653 C05565;C13739 Hydantoin-5-propionate;Hydantoin-propionate;(R)-AMAA;(R)-2-Amino-2-(3-hydroxy-5-methyl-4-isoxazolyl)acetic acid M+2Na-H;M+2Na-H Multiple InChIKey=VWFWNXQAMGDPGG-UHFFFAOYSA-N;NA 217.0175 73.7 4;4 217.0673_101.3 30472.19301 478817.289 172670.7049 178979.8455 0 0 0 0 270442.1556 0 668301.3904 0 0 0 0 0 0 0 0 0 0 883295.299 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247627.9787 0 0 0 1096680.884 0 510716.1873 271696.6415 391024.6793 410732.9907 251490.7252 344670.9055 0 220974.8122 298045.8269 0 189566.2143 0 0 0 25917.10149 80219.65307 631429.9216 0 0 209796.1513 129586.8079 207476.0639 127028.501 0 349288.5345 0 25866.05446 73350.85014 78464.91151 353258.7171 361490.0503 69012.91629 73671.59563 271878.9079 66383.99438 0 186335.5756 196891.4627 0 0 333933.5887 0 146734.5679 41751.88939 0 139635.8406 226328.5819 187513.6984 222077.2153 273591.323 454628.7549 591074.6613 348885.3779 278241.2555 0 174133.1097 0 0 0 0 0 0 105734.1645 0 152172.9849 0 0 89458.72314 0 0 357916.8968 0 0 0 85678.26862 395911.1143 0 0 0 162511.1351 0 0 0 0 0 0 168660.328 0 929502.567 0 42416.53118 0 0 0 84135.77388 0 246984.879 261997.5706 520468.0692 357277.2147 275686.0816 250205.5149 0 121716.6507 155962.276 0 0 0 0 355014.9086 0 0 84971.74199 171698.5306 62875.67907 0 0 0 0 0 136415.0965 65278.86272 0 0 146307.3471 0 0 251770.3226 147307.0949 818851.3969 191199.8992 0 53029.58388 131596.3292 173853.7148 0 0 0 0 55630.47821 858884.3651 273245.3536 278000.3988 405424.9319 56610.59273 C03074;C15111;C15616;C18250;C18263;C18264;C18265;C18266;C18472;C20602 4-O-Methylisoflavone;1-2-(4-Hydroxyphenyl)-1-benzofuran-3-ylethanone;2-(4-Hydroxyphenyl)-3-benzofuranyl methyl ketone;7-Methoxyisoflavone;45-Dihydroxypyrene;16-Dihydroxypyrene;16-Pyrenediol;18-Dihydroxypyrene;18-Pyrenediol;1-Hydroxypyrene-67-oxide;1-Hydroxypyrene-78-oxide;L-Capreomycidine;(2S3R)-Capreomycidine;(S)-2-Amino-2-(R)-2-iminohexahydropyrimidin-4-ylacetic acid;L-Enduracididine M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+2Na-H;M+2Na-H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 217.0673 101.3 4;4;4;4;4;4;4;4;4;4 217.0813_23.7 476914.6745 2544570.56 1301823.618 369329.636 66160.97674 54223.33444 68701.81292 79976.82281 52892.41399 47529.66869 29658.32293 112122.5173 56950.41269 52113.11725 57044.05982 51951.8653 68333.53767 52533.47715 56219.12326 34985.95055 52456.79698 76292.6235 48806.00549 39771.16135 153218.8788 179064.1729 73831.09802 43671.19626 0 59188.474 41650.94345 29084.99728 1142465.656 0 48455.61789 41767.21321 58413.38612 48715.77805 37886.51274 33857.18691 38347.51444 79263.68409 48163.62823 47531.24701 65460.72765 28991.48167 524152.2889 389814.6838 1639038.272 257397.1829 2679460.984 112145.722 121960.5939 138029.2841 112317.6315 196635.3992 155270.7474 124938.9032 202922.7253 109860.8784 95374.33915 112690.5879 141817.6081 743168.0288 146641.2746 227603.406 136170.3296 139176.8049 124899.568 93604.73877 121162.7198 275893.489 108205.3988 130078.7085 115138.5999 148898.9234 183824.7356 109747.2433 115992.3204 121749.8347 164201.7904 92397.48669 121989.7311 103806.1645 79387.71876 730884.2632 97607.70693 76047.62231 95530.9517 95659.88389 82201.4028 74750.04486 101107.5725 85929.02425 1212864.843 229483.7278 306734.7489 317596.1051 1189299.239 113903.3363 116306.0736 242498.9613 125111.4267 148909.7244 111337.0953 107829.4309 138635.1802 116246.0371 226720.4328 108720.611 943863.22 113247.4056 123665.0154 117393.1174 119878.4581 0 138823.1668 135499.2312 99942.29562 124451.451 128729.3709 119924.8693 136339.1035 0 104814.4065 83118.23784 119295.7635 136994.8213 105318.117 0 132684.1155 113921.6453 1626724.315 0 86614.83164 0 0 0 0 0 0 176993.1804 118984.2975 100331.6813 588508.4628 187862.2227 59433.21316 218376.8107 46450.2051 44705.50782 35990.973 50701.06388 47931.84062 46819.24236 31207.92668 47899.78809 0 70056.31745 73318.3123 662644.2522 47272.16486 0 46508.53494 41583.7067 0 1835631.785 403283.8256 51498.76767 59434.36821 65816.28723 63290.77871 96721.28089 58832.30037 57013.96889 43178.1036 0 846884.8054 48765.20645 932314.0437 23995.0963 37412.54611 54898.50178 0 56108.70143 54095.02276 93061.22824 56058.45692 667509.8843 2066219.722 192827.7663 266744.6591 C17359;C19303 8-Hydroxyalanylclavam;44-Thiodianiline;44-Thiobisbenzenamine M+H;M+H Multiple NA;NA 217.0813 23.7 3;3 217.0972_29.2 0 0 0 0 0 0 16434946.11 28491329.83 43300346.95 8349080.388 2543190.406 0 10467336.15 4960951.762 16449419.15 2720960.253 10192477.13 11928145.9 9580769.57 23193471.02 0 4646886.665 6526906.068 29667784.6 0 0 4775021.903 1845096.389 8087011.945 7694262.864 25449715.94 22738241.91 15283476.69 50660964.71 11656589.24 16336569.77 43894034.87 13100481.8 5634225.616 13346143.42 4195804.682 16472521.19 12801863.37 35551685.71 0 0 0 0 0 0 0 0 0 0 7298116.715 0 0 6559394.553 3794672.508 26115258.32 0 16871080.26 2867670.963 0 8591799.566 605957.8195 19482369.13 4974452.186 0 19171541.13 11326945.54 11406352.18 0 0 13671041.12 27575767.51 9644188.544 29342129.45 4645157.6 28987241.74 33533141.53 63667516.36 4877558.335 13130932 27177963.07 11276398.9 19703209.89 21493758.28 8890123.597 23921997.19 14147352.34 6008390.175 0 0 0 0 0 0 0 0 2461628.64 0 22582149.7 29423758.78 30540520.97 5563304.68 18666869.77 5478860.603 8793289.266 37057291.55 0 22537556.71 11897630.02 10317698.18 4987444.634 9801701.69 14673600.4 2991277.074 6962713.592 13161639.98 0 0 35473187.97 49210757.97 0 5179379.63 3289590.18 15576295.16 46178924.94 0 5592363.224 10551451.95 10044208.15 10315979.49 43410528.46 18973541.97 5283361.243 18038293.24 4006722.992 14870731.41 0 0 0 0 0 0 0 0 0 0 25029541.96 32733148.74 44920752.15 27032691 11531140.73 32541502.19 8992565.049 13347638.04 24685658.77 16391708.2 7464890.291 21081509.21 0 28618951.24 9251225.704 2028340.663 8021591.37 0 0 26911043.74 0 0 11565667.37 5155691.868 4899793.621 10201468.21 1326262.086 0 0 0 0 0 3165110.087 7480005.605 14936333.59 0 0 0 0 0 0 C00954;C01386;C02298;C03068;C03230;C05634;C06331;C06344;C06525;C10660;C10697;C11504;C19269;C19473;C20196 Indole-3-acetate;Indole-3-acetic acid;(Indol-3-yl)acetate;Indoleacetate;Indoleacetic acid;IAA;NH2Mec;7-Amino-4-methylcoumarin;N-Acetylindoxyl;Acetylindoxyl;3-Hydroxyhexobarbital;(Indol-3-yl)glycolaldehyde;3-Indoleglycolaldehyde;5-Hydroxyindoleacetaldehyde;2-Methylquinoline-34-diol;3-Methyl-quinolin-28-diol;Gentianine;Dictamnine;Isodictamnine;3-Hydroxy-2-methyl-1H-quinolin-4-one;5-Nitroacenaphthene;4-Nitrobiphenyl;4-Nitro-11-biphenyl;Salvinorin A M+ACN+H;M+ACN+H;M+ACN+H;M+H-2H2O;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+NH4;M+NH4;M+ACN+H;M+NH4;M+NH4;M+2H Multiple InChIKey=SEOVTRFCIGRIMH-UHFFFAOYSA-N;NA;NA;NA;NA;InChIKey=OBFAPCIUSYHFIE-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA 217.0972 29.2 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 217.1047_277.1 6513516.957 3132958.193 2698825.316 6416579.407 9363311.758 7366446.343 6495669.12 5444440.829 7486434.258 8794473.658 7062625.839 8948113.438 6315298.039 9741533.08 9690684.001 10701517.3 8470297.832 5979126.302 5602533.222 8524302.568 8297350.835 9729866.005 7968089.089 7098882.647 4752579.598 2968410.448 3208708.524 6808780.073 15426018.31 12254540.46 7950098.288 8123187.177 8489242.808 6281851.811 6405738.251 11274750.09 4786648.254 3035501.493 5627263.927 5588537.941 9913511.652 11686675.99 7412946.089 14077432.84 12044045.83 5501901.864 6386312.74 4579105.177 6171477.051 7785483.769 7442123.536 4900844.124 4139415.197 8194803.931 10827209.73 11703720.51 7457053.481 12172513.42 8759706.882 6629665.199 6605219.12 3862129.774 8074349.443 9741178.019 9354001.274 9210050.563 7961265.776 8297285.995 10108760.18 11374655.07 6914070.374 8351406.83 4562641.163 8327772.693 5818179.178 7291638.419 4352171.953 9085563.717 10688132.98 7044098.006 10225900.97 12357404.44 5632212.767 4302743.682 5618431.922 8485961.758 5860894.53 10368420.56 6477502.932 1163067.845 6562791.115 9358966.213 3836630.186 3919388.103 5805914.533 10465273.3 5496818.257 11127825.73 9060656.144 4284960.506 5562469.3 13504916.28 7171144.831 4340321.221 6878250.835 9009505.972 5604840.27 5681682.149 5780242.738 14894295.49 10853129.75 10706490.6 9551870.538 6586243.514 9989579.024 8654790.835 5640702.014 5907171.926 5782201.247 8112099.911 3770080.016 4906328.559 7403818.082 8390084.945 10406697.69 3436607.06 2416421.89 6251019.096 12092794.97 11610881.7 5136449.97 5892107.769 4724591.975 8868863.632 5212968.003 6973447.008 5707600.996 3220493.582 6105505.242 7210192.652 6438232.902 7183492.625 11151692.95 7624962.395 12971436.59 9314192.594 8937426.411 8722450.124 10848301.09 6917763.914 6675926.009 10321287.94 6029180.753 9750225.64 7931583.636 8133314.627 14520257.84 11271935.56 0 10466481.33 6041791.279 9209096.969 5634702.166 6778694.725 5749916.895 9326487.585 6394073.675 8412055.131 5963112.041 8734719.655 11679332.37 11146436.99 5669848.432 9252067.419 5177641.857 10442963.95 6808530.208 8889899.633 5793005.943 6635407.811 6669672.319 7560687.059 11569543.98 13301412.29 7604359.738 6238348.799 10268793.11 6807947.229 0 7065607.591 7119244.653 C02008;C02131;C04446;C05135;C16399 Aspulvinone H;Acetylagmatine;3-(34-Dihydroxypyridin-1-yl)-L-alanine;4-(beta-Acetylaminoethyl)imidazole;N-Acetylhistamine;24-Diamino-6-hydroxylaminotoluene M+2H;M+2Na-H;M+NH4;M+ACN+Na;M+ACN+Na Multiple InChIKey=VBTAKMZSMFMLGT-UHFFFAOYSA-N;NA;NA;InChIKey=XJWPISBUKWZALE-UHFFFAOYSA-N;NA 217.1047 277.1 4;4;4;4;4 217.119_52.2 0 0 0 0 5343413.214 5295001.229 0 12466864.92 37770643 0 3453079.45 3219312.56 31300611.69 3459819.582 5500525.981 20155295.04 3508566.847 3295704.347 7813128.3 14153658.74 5146726.646 10574963.54 3474747.176 4727933.732 5335504.724 7793522.156 7177623.575 15374883.09 4427666.425 9369309.183 4169438.884 12347049.39 4068674.745 2674838.005 5443963.645 4017282.359 1581523.871 2546648.811 0 5721332.162 2472877.192 3285096.989 14372572.89 8714116.414 3793028.051 3294336.357 0 0 0 8395784.823 0 5012519.116 1605275.011 0 28131939.13 0 22526374.41 0 3189165.204 4976379.747 14399121.35 6457909.51 10435326.68 0 0 34201973.21 1042652.212 6338813.309 495193.9934 8327124 3862893.346 4446775.282 1371954.373 0 2682059.169 2910081.036 7952199.997 1106188.949 7346806.601 2944567.693 13234485.3 5866091.062 9106678.123 19879199.31 1084242.718 104765925.1 7766950.67 4024857.192 3132406.237 6498253.931 7455543.994 1295504.55 4043235.972 4686922.213 0 0 0 1162283.767 283273.7156 1114339.291 564481.6537 668755.8916 967067.4594 1073254.706 4578013.052 928839.2041 1804292.374 1470154.567 1141033.637 1314160.228 2515870.539 610505.055 1413336.752 846120.8341 2070676.75 1252226.312 1268489.835 1171921.233 1174082.996 1211306.349 511386.4692 564316.1649 2529933.616 4077002.187 5763506.503 3194180.603 2132316.637 1407404.483 4687662.726 457420741.2 2481063.426 2996547.795 4735544.667 3830548.107 4761778.108 878288.8 1266585.153 2166101.328 1653006.833 1017382.641 1004816.595 853140.4032 0 0 1178923.716 0 0 0 1046964.445 1206230.519 10565289.23 0 4012146.909 0 1946066.491 52435508.14 9212911.605 33094729.7 0 0 11449322.38 10503294.5 9931419.626 19902902.07 8575576.559 2536121.167 4398819.578 1025580.638 738621.4901 6546931.768 4460991.189 5989647.908 22400510.42 0 6938246.749 9050770.462 23182745.5 10715965.78 12011859.87 0 2759388.159 2654616.504 5461835.44 30115471.35 3500131.802 2461522.991 3427058.825 0 0 0 0 C15700 gamma-Glutamyl-gamma-aminobutyraldehyde M+H Unique NA 217.119 52.2 3 217.1548_43.9 3387442.514 3611051.242 0 3629588.744 3307242.319 0 0 1182389.163 4782680.98 0 4458113.249 2875074.447 9952586.958 1551926.125 4502733.546 1562442.839 544021.2607 0 4515700.914 2330849.016 1996838.281 2875643.618 5265885.78 1833834.338 0 0 421050.9315 663927.9164 0 3627442.037 4404530.284 263437.1751 0 1226785.664 3286885.832 4241917.273 2328636.395 3400260.115 0 6801089.136 3134791.528 3374856.966 0 0 0 0 0 0 919587.4808 958817.4526 240175.194 732301.343 1319904.42 687539.3235 1649484.77 1535435.489 1077475.489 2988457.892 1197429.064 1607407.212 523558.9662 3099324.946 2521950.544 1404164.327 303081.5228 1767630.252 368445.8266 1016506.553 8676906.754 3054271.367 264118.1608 4045186.015 930470.2441 1424205.465 1858877.451 266014.144 1380081.496 1127232.475 1589036.416 1832345.096 1558543.919 2010087.071 3123534.12 1633112.214 325979.1002 14410293.84 1529346.117 2275065.821 1744464.355 3851870.104 583647.7297 1648354.447 1401765.087 2053573.834 242088.9242 224708.5858 873037.2091 440768.4384 450891.3021 443965.699 1216891.397 680115.784 1688128.837 1713969.061 5963943.684 714833.0687 1078417.311 1340133.011 1163270.827 15036699.36 2123562.739 627802.2304 1315073.256 1435038.825 1343740.911 816170.8121 1012456.879 1552036.684 1017045.325 1410228.174 829901.292 817932.9612 478269.2272 2854302.848 5105787.555 730614.7605 1417943.882 653813.3423 6537253.71 3585231.415 1004539.394 2136582.181 2355474.371 2105519.273 9615932.526 984723.8599 1040900.652 1434923.767 502377.6262 1204831.813 845332.7078 1066022.754 403464.0423 424682.9474 1006599.391 1814105.669 509720.3749 97173.5324 839131.7158 824054.5049 1277429.973 329353.2285 372632.1636 1258258.617 6795282.492 600104.7087 2496748.088 3825932.9 948635.9281 8107635.152 5007119.788 950008.2215 2012025.216 783410.768 370861.7806 1888242.975 394184.7635 713141.5363 511652.0527 1047949.821 1712788.459 2101621.951 1263723.769 1440123.318 1451136.413 11737869.94 1468510.789 750516.907 1923749.727 1016105.664 1490937.212 1593842.92 3245078.277 5168566.959 3831104.631 1147929.914 1008905.306 112179.1043 278328.7072 405076.4579 166257.0751 - - - - - 217.1548 43.9 4 217.1587_281.9 484183.5806 0 0 1859307.615 1303703.398 443425.0884 1174392.773 1643765.054 962888.9568 1974808.89 1798378.518 1753274.677 987064.2067 2683197.779 2158964.776 2524359.036 2501918.515 1057383.905 1250416.591 1849259.591 1626806.72 646072.3332 1436696.459 801769.7504 2266443.467 986433.6586 2095938.428 2848159.659 1433949.443 1323972.544 1095543.337 1877700.144 1037878.526 1720939.868 920398.9135 1954592.627 1237949.25 547236.0815 1881316.115 2319580.295 2310049.829 1322160.08 1445580.195 1457265.563 1116631.155 1745765.895 859469.5277 1392048.046 1617816.063 1463155.675 1604462.697 2127522.462 2187318.484 1269671.08 1486892.854 2165578.868 1851195.479 1656904.724 1311308.253 2060314.371 655346.7175 1552235.528 1898212.921 1086968.462 351645.1547 1053602.473 1366633.036 2085442.453 2120558.669 1430432.183 1913863.217 969910.2489 1365349.963 1219283.411 2523298.142 1356971.589 1157025.552 2311243.54 1973184.406 1848459.109 1339122.79 1164040.22 1851473.531 1226670.522 723783.1669 921019.0715 1085383.339 2963282.102 625782.5937 587349.5847 726193.1692 1014366.664 1602508.009 2158086.167 292559.4629 1592549.312 1063921.136 1392780.182 1874600.531 787234.6142 2278093.469 670759.6158 1046621.142 1248857.069 999182.0236 1989251.27 1418195.331 706038.6924 1331309.212 2333112.742 1225589.219 919354.1156 1754396.797 2172761.849 2166230.663 1759846.349 1829204.541 1508560.466 425781.8773 1690357.852 1039566.38 924424.5505 551960.1916 1376534.972 1157990.317 767132.1791 1104539.596 547982.4618 2161491.433 1928439.08 1494319.547 1166138.148 869700.1863 941461.9305 637837.9946 1067780.894 694352.3191 1821981.181 1254595.904 1831855.635 2268224.46 3433144.675 1320261.293 806887.699 3041871.487 863410.2628 1333535.873 959941.2077 782743.934 1469659.311 730042.9643 2017454.636 1584187.006 1252764.188 867501.5155 2085138.479 901106.5335 1294633.457 1310636.167 1119398.873 2242704.486 1636517.739 692436.7726 639353.6616 565708.3351 1049095.596 2025749.442 1055888.028 1459089.514 1629571.34 1974119.103 2345810.8 1090829.548 1957714.013 2243446.546 2819790.561 2255711.574 1022537.374 966709.0365 996149.3894 1058168.574 2483924.507 964995.1548 2193156.281 2335276.32 557256.3864 2071648.853 1446596.709 1237790.838 1482981.081 322400.8224 C16919;C16959 Atractylone;Atractylol;Atractyloxide;Furanodiene M+H;M+H Multiple NA;InChIKey=VMDXHYHOJPKFEK-IAVOFVOCSA-N 217.1587 281.9 3;3 217.1589_10.5 568556.9945 519165.4763 342208.103 436416.5544 487602.3133 556373.906 505559.4577 394273.2818 473286.8319 361281.4219 571678.6946 339607.9677 368635.8707 458650.8189 416510.9102 576762.6704 450942.5198 308128.5818 520000.5247 348327.3594 316522.9566 515989.4732 580326.1629 404568.4208 405623.2441 419565.9731 352189.278 319825.6667 376039.016 437416.4339 293345.6785 463571.8857 377944.5858 776773.8186 451461.842 465144.5896 409793.0397 549839.9287 551015.3719 413857.2729 392272.882 702892.6203 501352.0185 563706.2492 467400.0051 630431.629 445281.2345 372965.6919 207073.4706 252737.2558 273279.4693 221702.3209 479263.8568 433501.9837 431379.99 557972.1466 431030.0254 495507.4564 479393.9832 396018.4619 470531.6174 469432.8705 510724.2562 1010323.199 516761.5903 434598.0659 478251.7129 420579.9393 413359.0319 419317.3131 412234.0822 450920.2743 659317.1084 226841.2052 530956.0315 432731.4398 637478.9599 433194.6544 490861.9868 417506.2017 442760.9465 462710.2631 419894.6659 451166.7595 372303.4726 476685.3102 263448.0389 502406.3785 468255.5149 449737.5892 424914.0825 447409.525 464029.7363 705627.9107 372007.2462 236486.5503 39741.58443 128092.6106 294544.5912 388049.542 462315.5687 491996.2499 330959.9258 492823.4236 512134.2601 449421.9229 207447.4355 388831.5445 408494.3544 685937.2088 468127.1049 579234.3396 294303.5581 507299.1429 544041.697 409033.1556 280754.3889 503646.0637 214780.6966 460383.6901 359561.0171 222237.9072 413262.9797 445174.0303 321365.3982 497159.8515 358463.9008 475797.1619 446667.207 689597.5154 427893.0035 421089.5094 440867.2346 508043.563 603289.5896 491164.7399 496790.5324 480411.1213 538475.5304 527055.1859 634569.69 579861.6761 381854.2319 334798.9293 138836.1109 208379.2878 438856.9621 406381.1225 340515.1093 459482.0409 422012.9456 412921.6298 436482.1736 397098.1523 412759.357 445245.7093 463701.1317 477117.7435 427158.5005 439149.7 421505.6412 469566.6707 312001.4736 407412.9829 323006.3676 436863.191 397290.8849 441863.3204 518662.7953 514235.6073 486382.3838 411046.5981 414922.5441 338484.2742 477039.3027 436184.0446 475081.7869 381349.0724 341841.0553 451261.9301 377589.0354 467962.8124 480185.5605 489001.1206 284501.0989 404665.3984 420403.9657 339536.3513 385786.7731 975732.2244 391722.3966 C16919;C16959 Atractylone;Atractylol;Atractyloxide;Furanodiene M+H;M+H Multiple NA;InChIKey=VMDXHYHOJPKFEK-IAVOFVOCSA-N 217.1589 10.5 3;3 217.1801_24.6 166450.4475 0 0 0 0 0 0 472924.9231 617825.4347 7000855.971 521408.3558 0 867575.0477 462435.6147 683082.7785 255324.248 5885944.543 487459.7315 0 418012.3429 0 0 0 194448.1612 0 0 403467.4164 569197.1474 0 0 506077.9314 99465.58653 914824.4806 0 160574.9067 0 0 843422.5362 0 422468.247 366648.3383 839756.1566 226970.8508 160499.9499 0 0 0 0 0 0 0 0 750275.6152 0 464595.2811 0 0 435999.0923 3107120.96 193340.1277 481378.7001 867591.2409 219634.3294 0 1395896.61 909887.2962 4587660.279 0 715963.8196 195120.0791 763589.9073 1388684.838 0 0 473214.3768 271709.7747 124433.6433 130950.31 209050.308 0 294908.9653 161076.4444 4543517.307 287152.0917 221095.2259 463259.2387 402042.0668 0 333576.3662 163143.9024 0 0 0 0 830400.2129 0 0 0 0 0 0 0 1003330.416 483801.2529 0 0 553682.3536 500620.5889 1097324.995 0 0 0 95990.85691 2483774.926 2326820.425 0 2225888.103 2053475.674 8919870.732 0 0 0 0 0 0 0 0 1172769.232 0 0 505233.0687 1051768.831 767976.7 547476.8199 0 0 1638392.092 0 0 0 0 0 0 0 0 0 0 0 0 0 910551.4274 0 0 752710.2845 1154554.223 0 0 0 0 1477484.749 1293987.095 0 0 0 326010.7056 660280.768 1655883.116 0 0 0 1887894.325 416396.6202 366448.0437 68395.14856 1430110.62 2612051.516 2313986.347 3019690.774 1211549.544 667213.4675 742028.9358 2298833.213 2157992.424 0 0 1799224.709 0 0 0 0 290719.7053 C08317 12-Hydroxydodecanoic acid;omega-Hydroxydodecanoic acid M+H Unique InChIKey=ZDHCZVWCTKTBRY-UHFFFAOYSA-N 217.1801 24.6 1 217.5722_103 891409.1316 95052.24581 357724.1966 262106.0477 968621.0131 1323827.615 260977.4357 362587.1198 748469.319 742654.2933 756872.9172 563275.5869 716994.3607 881140.1254 471300.5234 1005137.152 645805.1219 634433.019 518557.5252 669971.1903 985650.8562 1101976.536 1312562.466 850385.5354 1861455.177 1725374.767 710807.4417 801039.081 1003295.861 731003.9695 887530.1176 864011.3671 875391.8587 726958.9317 1018124.753 951649.5405 1038084.304 916195.6045 692950.9752 837748.1566 865369.9658 1072405.783 811438.11 951452.4092 1456373.991 1442796.044 448221.8233 370760.0323 378675.3459 602649.4451 1475697.797 1609879.353 1091772.835 1097053.583 710685.1322 525421.6893 655387.2772 594309.9197 590806.4086 654796.1106 537269.4824 692630.7698 978857.3055 835242.2256 777962.6036 584142.5346 506082.3891 778744.7102 467400.3912 567012.2946 589306.4084 660480.4828 1048114.166 1001119.483 593420.4519 717977.5453 646365.8718 532039.3572 543028.26 597918.7537 486681.9337 642096.9018 759031.3442 664166.4402 704267.9174 445430.7395 583639.3635 520639.016 761783.3265 928754.5814 738067.0155 811647.2057 1942878.375 1992845.878 1629013.784 1790862.615 481636.9727 570364.5801 842698.8395 756726.8528 1194567.616 1131733.955 739492.8274 432019.5317 545799.3655 731944.0088 613188.3954 639516.455 771610.5729 532594.0371 610880.3167 668752.1183 1126543.331 808738.9002 553795.5078 588972.1304 514210.1486 1022751.714 876432.3329 822320.5558 1204972.067 1160604.428 996507.1799 598645.2723 226006.1081 559091.9312 767960.0593 831844.2805 753797.9038 354299.3671 825284.771 600620.6425 570948.7922 790349.4433 901622.5942 954616.9902 698864.3318 1021987.923 1013693.41 1280958.156 2483369.24 1795226.3 756066.54 794137.3095 485842.683 505616.0555 377745.6718 407871.0022 746645.6894 827054.2154 787964.7586 457144.3711 604254.1475 563922.326 927279.8454 753948.0526 740956.817 810111.134 576897.7304 480317.7022 1050576.552 1325047.517 487480.1794 765532.3824 696643.8229 1242882.499 792704.534 781978.7256 753030.8777 1216306.485 762425.822 786728.6227 715532.3327 727557.8615 1169292.834 546961.0775 1135743.54 707493.4265 785784.1972 1273338.21 1150215.906 1282082.515 864839.2803 1309384.95 1033008.785 2096912.27 1577281.789 429276.1632 401003.8688 584043.8573 909055.9891 C20776 N-Acetylaspartylglutamylglutamate;N-Acetyl-L-aspartyl-L-glutamyl-L-glutamate;NAAG2 M+2H Unique NA 217.5722 103 4 217.8943_119.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151386.457 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325718.5641 0 0 0 0 0 297155.4598 0 0 0 2192377.831 320882.3564 403471.1946 448513.4432 0 1275987.079 181357.3393 514443.7182 187457.968 510610.713 537528.5651 166882.4778 0 279771.1181 240389.2467 557417.2475 258836.4042 0 0 0 194350.9338 330703.5158 0 431272.0579 437720.7207 624573.1659 166472.7081 373214.4145 554245.3913 0 0 0 0 0 0 0 0 879255.0481 0 0 351940.4875 0 0 0 346870.0972 218521.7749 0 0 659196.3732 0 0 370577.728 310400.2966 612763.6053 0 0 0 1072545.896 232436.4158 435859.6055 0 0 0 380775.1677 0 0 0 0 0 0 0 0 0 781741.6544 0 0 470643.4954 0 0 0 0 0 0 0 0 607121.7045 617260.3997 470612.1009 952091.9505 783686.3397 724398.4232 0 148119.8019 0 0 654492.6852 0 644908.3445 300915.0283 0 0 0 0 0 453216.3423 440996.9369 0 0 0 443696.5941 549086.9871 0 0 0 187074.5553 0 0 0 0 0 218968.8764 270368.5902 241540.0805 329108.8969 0 0 0 233688.9731 - - - - - 217.8943 119.4 4 217.9261_65.3 7247914.764 6570467.165 7219614.915 7052982.576 10050442.76 10513286.25 11006130.66 10322680.04 10501114.01 11496944.78 11170492.59 12292800.82 9969853.388 10947887.08 10608095.85 12866192.27 10194399.46 11378372.68 13113906.55 11130317.18 11536749.59 12788697.93 9864339.447 12133048.59 11326451.55 11593897.46 11948235.92 11437826.34 12136400.8 10021602.64 11000668.85 11345604.05 10135509.45 12806489.64 10926357.7 11129235.37 13199163.11 12995974.24 11568650.62 11641523.26 13147189.22 11488631.54 14425835.23 11903646.38 10242835.35 11857419.6 8675355.278 6750599.048 7470564.823 6604718.198 6792400.219 6538914.277 11181053.9 11068482.02 13197353.87 10381632.72 11176541.78 11917191.19 12503226.09 11317142.2 12933127.77 12731660.16 12418499.74 12257223.84 11137752.35 10970368.85 10281420.49 9886858.214 11348788.51 10817009.26 11740040.11 12263618.89 9695782.19 9969600.494 11133606.99 13938171.74 12280917.46 12047122.05 11549476.39 11714129.92 11215499.68 12137190.47 11375090.22 11254358.97 13184593.61 10717530.2 11475386.13 11075759.4 12527707.45 10911489.38 11512872.97 10883117.73 11177745.4 10416489.29 5515301.531 6565745.383 6935350.39 6340315.532 6877698.967 6962092.869 10456133.13 10557610.69 11234204.21 11919467.9 11611111.52 13017537.26 11618249.6 12369666.96 11584144.37 12682050.83 11412471.62 11713792.06 13161176.05 11325503.21 11139718.53 10736890.49 11051488.39 11842314.22 12320475.79 11607636.44 9467848.011 10280795.38 11528461 13124408.52 12494089.85 12557897.98 12269995.53 11914686.37 12799048.59 10284126.6 11048120.79 11232257.22 10905216.33 11073830.9 11669006.91 11126607.96 11111700.94 10910498.21 12966846.71 11027316.38 10663753.62 9031663.424 6613121.367 7491992.085 5901103.812 6386497.888 7302169.644 7361541.745 10161100.78 10226474.51 11596212.87 13580865.17 11179349.4 10845737.34 11788778.37 10848298.45 11260497.13 11710207.37 11350998.84 11141156.9 12690567.68 12864851.1 11759722.84 11037288.09 10255625.37 11522655.1 10515897.32 9717831.714 10182231.58 11735850.04 9809925.98 10929676.52 11017285.27 11137560.21 12513827.26 12343299.61 12973231.13 12503575.33 9703104.349 12761622.57 12233521.57 11390173.56 12121411.14 11775868.7 11582147.58 10920466.35 10616771.33 9363400.864 7396278.768 7237737.461 9050019.693 - - - - - 217.9261 65.3 4 217.9793_105.1 283573.2656 2140702.851 827846.8867 1128220.762 777092.6718 1082876.763 663916.0347 391136.318 312265.445 376361.1239 625812.4294 0 545572.853 730067.8414 362392.4031 691307.2527 0 497253.4924 397656.131 407629.6442 305799.9399 965219.2903 385783.2685 358579.8416 345967.2476 0 241166.3264 842957.3609 628098.9372 0 548462.465 349244.8756 635346.9056 268035.9023 431797.5422 1562616.525 484779.9553 396023.7482 605108.2357 349683.0551 401185.4336 617367.828 870386.3087 407754.2667 615615.9677 1062555.297 0 0 1002395.23 1144613.605 0 0 435209.8183 594187.8916 449467.3086 601281.5007 809064.4264 547499.2413 583200.7329 538866.7927 512085.0909 691841.3675 993652.6528 2182751.667 657212.1206 394216.7795 763451.5939 741374.846 661137.5308 618965.3504 568629.996 588875.7989 421482.644 524812.3769 649473.8545 514305.6589 626183.4244 605396.8838 682863.5139 372328.2179 502953.5916 667453.6806 764006.922 544172.3347 596114.7163 471519.0444 636786.4688 658263.8197 405337.3361 353961.1509 728945.6209 500644.7369 453966.6571 520008.8634 194716.7285 0 773419.212 1244755.779 0 0 553251.4599 752204.6193 422946.2599 588657.8082 502456.1335 473914.3047 763753.7222 673801.0647 702061.9382 0 521188.0183 657455.2267 992779.6862 728494.7602 575767.0289 714840.3354 620029.9156 247666.113 0 533691.4479 605275.62 477048.5677 414112.2901 501753.7453 0 689087.5632 451710.5499 605576.15 2238284.452 813071.0398 1693542.402 491834.1829 636152.6014 581959.0982 365940.4409 0 586163.2941 869262.5492 0 497638.4419 204243.5588 319340.0987 222432.6474 229921.2561 461273.3914 115989.4642 0 0 377717.0674 492678.6883 616206.3351 608417.644 608802.3369 605471.9056 0 964136.2058 447954.4869 826662.7479 447199.1504 431435.7993 1020009.292 712875.3554 0 0 0 0 505989.6914 492027.9823 532963.3006 719234.8966 445568.8732 440924.2748 473049.1827 905808.5533 1502126.001 935468.1731 0 342091.2876 0 514352.3717 0 346326.4219 457831.7222 438300.0074 569030.8949 329659.6618 498288.8086 0 0 1349774.3 341851.5247 C06229 Fe(III)dicitrate;Iron(III)dicitrate M+2H Unique NA 217.9793 105.1 4 217.9874_195.6 0 0 0 0 1274007.709 1595700.92 0 0 894918.8336 441240.0016 0 0 459832.53 1006153.463 0 375209.2054 0 0 0 0 0 895367.3604 0 663488.6485 1351445.766 0 0 0 575422.135 0 632913.8841 646143.3088 570940.8392 0 0 0 0 988050.9704 0 272585.8792 0 1250200.048 0 736535.4738 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1406001.649 0 0 0 0 0 0 0 0 610924.2862 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1081267.264 0 713852.6675 0 0 0 0 0 0 790853.0814 162280.0801 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1137854.16 0 0 0 0 0 0 489051.6446 0 0 0 0 0 0 0 0 882522.9687 0 0 0 0 0 505601.0542 0 0 0 841437.7055 0 0 0 0 0 0 0 0 0 0 0 0 360461.1839 0 0 0 0 1091030.51 0 429269.8033 0 839121.5393 0 0 0 0 0 0 0 0 C06333;C06334;C06335;C13964 2-Aminobenzenesulfonate;2-Aminobenzenesulfonic acid;o-Aminobenzenesulfonic acid;Orthanilic acid;Metanilic acid;3-Aminobenzenesulfonate;3-Aminobenzenesulfonic acid;m-Aminobenzenesulfonic acid;4-Aminobenzenesulfonate;4-Aminobenzenesulfonic acid;p-Aminobenzenesulfonic acid;Sulfanilic acid;Fosfomycin calcium;Calcium phosphomycin M+2Na-H;M+2Na-H;M+2Na-H;M+ACN+H Multiple NA;NA;NA;NA 217.9874 195.6 4;4;4;4 218.0011_77.5 0 672723.4543 326781.3519 0 410745.0677 299734.1926 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201335.5592 0 0 0 0 0 0 0 0 0 0 0 102883.1554 0 0 2780045.751 0 0 0 1031991.794 427524.597 337778.1153 0 0 815646.8457 579573.091 479505.6814 0 0 308677.1676 0 0 0 0 0 0 0 0 0 0 0 548635.616 0 0 0 0 0 506576.8494 531472.5397 333866.5948 0 0 0 0 464480.1812 0 0 0 0 0 0 329158.3825 0 0 0 0 0 0 523247.2058 548473.2477 714973.1494 477928.9075 491394.9469 1065246.195 334702.9711 0 53661.91299 27962.1531 0 0 0 402590.516 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76030.51125 381871.2895 0 0 0 3043369.467 0 0 0 0 0 0 0 0 0 0 0 0 628681.8838 1997094.431 365048.9355 403254.9666 295505.5847 446329.9231 859747.1033 864087.1344 582586.138 279820.2187 191546.4659 0 571670.2025 0 0 0 0 0 530235.2229 0 0 0 0 328451.9219 0 0 0 0 0 290876.824 247634.6847 0 0 0 0 0 0 295553.0783 0 0 469142.0459 653933.3707 0 0 0 0 356864.3748 530289.0921 484170.1336 372003.6567 0 565998.0792 1315702.636 C18672 Methylmercury;Methylmercury ion;CH3Hg M+H Unique NA 218.0011 77.5 3 218.0196_71.1 0 0 0 461903.3666 2465437.101 2398884.837 0 575261.4431 801331.3013 1093789.992 1057143.305 780757.3789 636682.1429 1135328.049 513225.4014 1104141.645 712940.5897 437440.7389 735376.0144 590166.4609 1056609.679 1572693.781 1021565.316 771978.5419 2269523.124 2518556.462 539272.4004 790772.2649 998046.7493 569867.709 752346.823 804656.6653 800191.8251 671108.8939 923878.6492 808457.8772 770862.7961 886351.6643 576180.7416 894756.5913 793943.6902 1174509.152 1243368.639 1139507.092 2282456.654 2303178.738 0 0 0 316605.3496 1263720.529 1271186.897 1000672.881 939307.5003 1376476.482 0 553187.8176 388700.0182 588410.9037 579816.3323 322275.3005 1352864.261 1633969.108 987148.5056 718979.0539 963069.8057 372977.1066 992073.9831 432313.2364 776597.4592 913059.7407 924774.9891 885967.7216 829095.1419 728846.7751 1198527.316 659017.1663 1354636.341 1108600.169 773281.5371 607465.1515 729877.0852 1187248.259 1050579.375 1075298.976 510967.8167 863843.9068 652020.7924 847606.6514 1535008.494 872825.7235 1276224.33 2890087.013 2831682.219 1329164.424 1210427.804 254311.3373 0 285753.9048 219425.7777 671118.5682 614670.5753 1063263.988 252463.2227 508994.9012 764110.4513 561703.4818 706676.1666 1333598.477 670610.9833 1033957.348 559491.5446 2023478.528 1203483.479 423674.8249 578512.6495 616147.2364 996108.953 1140518.518 971012.9345 571324.2702 578338.8267 1015416.06 525502.7945 856948.504 1419135.971 850648.1205 1387730.128 1714805.276 1282150.251 2077755.679 798541.2556 1018393.262 748929.5537 1614923.233 845230.7348 829438.9582 1031853.147 1611974.354 1754697.338 2478090.209 2441405.817 250458.1513 141759.4594 0 0 0 0 196339.9843 259820.6903 1127832.493 0 270766.2732 192574.2948 1250336.428 1323597.622 963806.9182 1069418.772 355367.2731 621083.6393 1819026.24 1931566.755 1463821.227 1248678.054 859352.5705 1226611.146 883405.3731 182844.5327 191081.2796 1762980.654 1682651.803 1203775.762 259054.6114 1268555.367 1917804.095 1661809.502 1944462.285 700247.7951 1070144.111 1490332.032 1690614.551 995297.6365 931121.1486 1316301.099 1256571.703 1388935.61 1372580.743 0 0 0 636115.6424 C03572;C03585;C04522;C07089;C16266 2-Chloro-ciscis-muconate;3-Chloro-ciscis-muconate;(2E4Z)-3-Chlorohexa-24-dienedioate;2-Chloro-25-dihydro-5-oxofuran-2-acetate;5-Chloro-25-dihydro-2-oxofuran-5-acetate;2-Chloro-5-oxo-25-dihydrofuran-2-acetate;(2R)-2-Chloro-25-dihydro-5-oxofuran-2-acetate;()-4-Chloromuconolactone;5-Chloro-2-hydroxymuconic semialdehyde;3-Chloro-2-hydroxymuconic semialdehyde M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H Multiple NA;NA;NA;NA;NA 218.0196 71.1 4;4;4;4;4 218.082_43.6 0 0 0 0 1500065.606 1575546.228 942121.7521 428042.4936 0 560047.2119 796700.2039 0 0 919603.905 0 1475906.052 1121088.465 544462.9521 808596.4996 860937.5053 1418298.798 1056695.746 1169945.555 915254.8611 1321796.142 1552957.866 660556.2649 709019.4424 1068037.343 0 818327.2903 751766.0274 789920.21 760872.009 5475134.287 0 985039.9645 813940.7598 935127.1732 1042800.811 1048953.666 1746216.668 990413.7074 974262.6921 1477677.644 1324479.366 0 0 0 3881611.404 1849382.418 2744847.319 1908386.004 1734000.39 706946.7878 949279.8115 765177.8738 523458.1061 614192.8898 761324.4125 716577.7306 902110.3731 1054692.533 649584.4247 788052.4358 586331.6417 679716.4141 469759.6935 0 514553.3579 853420.7826 1188188.992 1517670.776 1600076.572 683535.0904 592166.4959 810948.2302 528926.362 1024462.513 294312.4583 723736.6757 767344.0341 698569.4623 5533225.027 896617.4967 0 550953.8853 798919.3774 1221049.124 1207707.474 1158652.414 816322.7471 1947199.349 1940296.097 1267231.028 1806968.142 0 0 2061792.386 1006255.776 1384610.506 1345236.484 767949.4289 419270.8613 1272335.994 813277.1379 815496.7884 635376.9794 690983.2695 0 0 784457.4719 706990.0343 714564.0306 695013.7692 593790.961 609964.2669 732517.7738 778017.1959 586839.2697 1241558.178 1281863.589 847459.218 761566.6665 0 641566.5128 738191.7542 683836.4872 730733.4057 0 982789.0076 814214.7328 5273984.804 895718.4628 749792.94 1012233.047 1068013.74 1301239.034 1690402.587 1921171.35 1532414.943 1527642.146 1426677.321 1970459.011 5275842.409 0 0 0 1151271.451 1056037.599 765617.4343 468985.464 483967.1372 686813.7959 946314.5646 1840236.576 2563145.861 0 559889.4185 341071.3866 1386045.76 997841.5446 0 0 0 1047458.941 778502.0884 1216068.964 1131917.109 996363.7562 1267495.622 1078181.466 872652.8372 1009393.076 1250649.023 3475671.841 1215327.397 747280.7822 1548083.572 1646673.661 961415.115 773487.2313 672178.6908 575949.7922 1149271.295 1389116.441 1361067.709 0 5558087.297 0 0 C03914;C05644 (S)-beta-Methylindolepyruvate;3-Methylindolepyruvate M+H;M+H Multiple NA;NA 218.082 43.6 3;3 218.1007_30.3 0 0 0 0 0 0 2496008.983 2951160.451 6450918.764 0 0 0 0 0 2344934.13 0 0 0 0 1831520.918 0 0 802453.5559 2682591.612 0 0 0 0 0 0 3068115.457 1850582.855 1414143.237 3692114.294 9510865.305 0 3254563.401 0 893543.9328 0 0 2344759.087 0 2825122.772 0 0 0 0 0 0 0 0 0 0 1374625.44 0 0 0 0 3385434.483 0 1725574.289 0 0 756203.1093 0 1842329.952 2360486.486 0 1971344.328 1805976.925 1527995.111 0 0 1914918.821 3403185.197 0 2540297.507 0 2170248.314 4101452.422 6730372.721 0 7602072.928 2818863.9 0 2202943.585 2463890.76 2526391.506 2194428.054 684318.016 0 0 0 0 0 0 0 0 0 0 0 1974272.049 3966851.202 2781424.899 0 1827223.291 0 0 3417736.617 0 2109331.405 0 0 0 1588864.653 2635097.84 0 0 0 0 0 3894298.815 6115916.889 0 0 0 0 4879592.826 0 0 2962529.56 0 4327891.932 4613662.567 1650707.62 0 3747163.68 0 4212326.775 0 0 0 0 0 0 0 0 0 0 4291182.773 3884528.098 2875631.928 2454450.42 2364545.59 1846240.563 0 0 2946692.387 0 0 0 0 4200906.237 0 0 0 0 0 1755618.542 0 0 0 0 0 0 0 0 0 2029810.461 0 0 0 0 1966439.362 0 0 0 0 0 0 C02123;C02504;C03328;C04411;C05994;C11084 3-Propylmalate;alpha-Isopropylmalate;(2S)-2-Isopropylmalate;(2S)-2-Hydroxy-2-isopropylsuccinic acid;2-Isopropylmalic acid;3-Carboxy-3-hydroxy-4-methylpentanoate;3-Carboxy-3-hydroxyisocaproate;(R)-2-(n-Propyl)-malate;(2R3S)-3-Isopropylmalate;3-Isopropylmalate;3-Carboxy-2-hydroxy-4-methylpentanoate;2-D-threo-Hydroxy-3-carboxy-isocaproate;2-Propylmalate;2-Propylmalic acid;Malic acid 2-propyl-;Fenothiocarb M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+H-2H2O Multiple NA;InChIKey=BITYXLXUCSKTJS-ZETCQYMHSA-N;NA;InChIKey=RNQHMTFBUSSBJQ-CRCLSJGQSA-N;NA;NA 218.1007 30.3 4;4;4;4;4;4 218.1081_92.7 0 0 0 0 0 0 0 0 0 0 0 0 0 655586.6223 0 823821.9631 0 524796.9004 0 580705.05 0 0 534453.2187 563063.1683 0 487999.3319 734090.0043 475120.2519 1194492.949 0 0 776776.7917 767097.7671 514492.9921 1048439.064 0 0 0 800389.8191 0 0 0 0 609831.875 427411.2278 0 0 0 0 915515.2134 0 0 180342.8491 465290.5071 914048.9179 968601.2615 441807.4187 443961.7936 570210.4701 463327.0616 672419.3409 506719.0339 0 932484.5188 848986.2012 966708.0388 282539.3174 1179526.498 820933.7347 501427.6878 751221.9842 779658.0562 543775.5753 456237.3461 1027826.396 1112126.337 596842.7575 609604.8043 903213.633 769776.8941 1271220.978 593583.8571 173904.5294 911929.1303 829475.771 0 1007871.92 182318.5225 719082.9656 683358.0385 826267.7036 840181.2658 810704.2532 857086.2876 0 827894.3588 0 0 0 698842.5059 159824.3444 494096.4215 898632.3017 504039.2812 1138588.018 625389.001 663665.0997 932105.3056 0 1254039.129 693053.0439 879065.2773 971056.5257 1636857.28 747125.2679 1112043.551 690524.2129 568598.8019 961637.537 0 307275.1436 217731.2712 930668.2637 0 0 398543.4987 793336.3512 1294782.522 0 1091686.591 1191031.951 860060.1795 771250.2122 737020.9557 0 538361.3284 495026.5961 842176.3435 0 883364.0957 440427.7482 557405.9393 460894.0168 455927.5261 851533.7956 0 0 584025.647 664158.3224 393358.2027 554676.9887 945053.1456 569838.9651 1062069.614 811259.6857 1076718.44 1248015.835 1079766.429 616361.1559 0 0 0 53963.04534 523942.2407 0 1106140.087 707943.3682 412769.297 270916.9047 979905.1174 0 998660.1762 422747.5626 678698.7826 0 0 0 0 323291.2069 0 569606.9484 0 944801.0356 1262952.149 1021828.877 498390.8601 806039.5666 0 810440.8435 0 0 C10568 Anantine M+H-2H2O Unique NA 218.1081 92.7 4 218.1082_242.4 0 0 0 0 0 0 0 0 0 0 0 0 0 675218.7267 0 682415.3714 0 0 0 512801.8775 0 0 555402.0009 511688.4158 0 393563.6035 559434.3561 316875.1584 605819.2407 0 0 382869.4841 585160.9839 105864.9899 748221.9653 0 0 0 259231.2782 0 0 0 0 1065429.382 589655.299 0 0 0 0 132637.2953 0 0 366733.0649 323449.4384 489474.1195 350145.4921 665795.4325 617779.7027 430498.0625 392836.5145 795722.9267 580790.4024 0 461757.6676 597607.106 550616.7632 538154.4355 363270.8024 708146.144 312281.3611 434494.4884 368801.6563 414032.0038 427260.6546 479213.835 680350.4049 382804.6481 265707.4092 585495.9578 465821.6211 463462.6074 885288.8356 834888.7914 331381.7113 701627.8539 0 528557.49 483886.6065 156686.4073 462246.7531 768222.4208 239678.0798 302355.5078 505844.321 0 418947.4473 0 0 0 458680.2356 250590.7923 519893.7994 623619.2211 638047.015 461912.8827 279966.393 715257.2614 595046.1183 0 686740.6201 355438.8968 500292.956 673774.9867 553634.4649 696350.9486 368862.7718 226986.6631 513132.9227 346546.4624 0 462585.8199 547675.732 513483.7279 0 0 190931.7806 244803.3911 792870.5266 0 403351.4206 414670.9952 232318.1236 345210.4999 464450.6452 0 302368.3682 319690.9246 417795.321 0 589489.1654 317459.0105 541580.3586 405969.716 0 1054636.885 0 0 250694.5425 460653.7645 393835.6625 352175.3386 575721.3551 561678.9582 614493.4822 477231.1754 384491.9143 326488.6528 485058.0397 480228.2038 0 0 0 601252.2454 658425.7526 0 286058.4033 320176.4194 511997.3288 583005.1011 679735.2588 0 1040020.22 471380.2633 344978.2419 282713.391 0 0 0 696898.0729 0 311780.2688 0 591510.2567 522456.6009 631697.1947 308336.3029 424271.7736 0 500469.8432 0 180330.2284 C10568 Anantine M+H-2H2O Unique NA 218.1082 242.4 4 218.1387_42.8 62533038.75 113443579.4 69026660.67 85636130.45 6800362.515 8438113.694 8237165.393 14960321.43 125302390.3 22850507.2 59896554.18 43345825.41 127125344.9 11587630.49 96560546.95 31116067.54 46801456.57 6890405.509 18694824.73 16292721.78 39106884.91 25385939.17 22820218.76 34726300.94 4772770.591 4009875.17 50074184.26 59335357.58 28104050.43 0 73188334.49 7354522.57 44847522.09 35531861.92 11353943.27 109472207.1 50981506.6 45378018.03 7874046.407 62555790.39 31473315.91 44971367.28 3391248.163 0 2217456.07 2609672.297 64720827.47 66219309.33 98378112.58 147864195.7 78948980.15 76578096.88 10650637.35 11514441.31 41034490.22 31452578.51 35013577.98 43826458.38 17705405.52 40659133.47 25375415.53 26960482.41 34700837.1 24111028.11 15027161.61 34410558.07 24664524.1 27296966.14 24000100.49 31283905.3 13855984.39 47947683.91 8425528.392 8626363.682 25744154.61 44669367.03 64554254.18 24500805.07 47563477 53207945.37 25349360.75 16049201.32 34803293.36 27520778.12 19047822.87 186123450.1 9155273.666 21682620.01 27428377.27 29955702.06 21109705.65 41814790.33 11614821.48 11334555.91 71161029.77 70014314.72 127962169.5 98037836.93 66700830.6 68902746.14 10185261.13 10738619.06 36510119.74 30823651.09 72764650.11 32345704.38 31636466.95 16988628.35 68820319.59 195761660.6 83132137.61 12570954.33 23398516.24 25608807.88 18082450.45 22804984.38 20870679.71 17730009.53 36417317.06 23469231.93 10082812.19 10047505.34 15449135.84 19157577.24 93105422.62 22357002.55 14325344.57 23775486.35 56484687.35 109473419.8 17942656.9 38333425.45 32476585.06 20821643.1 44469585.67 20790029.72 10972034.68 17149423.53 26007100.59 16365822.34 12144547.34 12778781.61 69974478.37 67008787.73 104390178.5 124640285.3 103147551.2 92824610.92 7328846.181 7736177.174 52036826.65 19893440.74 16325235.24 17810240.46 31262530.65 13220346.02 13873498.86 12713676.63 14199379.6 55253534.44 93559524.25 26073801.55 14368501.7 12662926.55 6300238.308 35064273.44 33137886.62 7592788.75 7644575.91 30051029.67 79255604.62 17980902.6 31323113.2 14843840.05 52168892.01 48596029.45 14614136.65 21320812.24 22078774.16 23520144.67 33742316.16 62550534.23 28853668.92 47262268.57 18768852.81 11015230.98 11688634.76 83042933.06 84082317.43 116607604.3 142588726 C03017 O-Propanoylcarnitine;O-Propionylcarnitine M+H Unique InChIKey=UFAHZIUFPNSHSL-UHFFFAOYSA-N 218.1387 42.8 2 218.15_92.4 0 0 979079.0354 942271.488 667494.3506 644233.508 0 322084.7995 2104583.131 1398316.951 850289.2785 1361685.864 2114601.711 365618.4168 0 605958.6105 733898.182 0 391443.182 430689.1641 607226.6564 1024175.964 978451.2968 802009.1673 640817.3053 635551.8023 3521521.631 0 382473.3929 1810793.982 1405015.09 1244003.779 889378.8497 629141.1478 24264866.6 2011150.429 1600139.351 626293.6305 244834.6464 1422064.483 740124.4951 1759078.017 678863.6713 1342087.811 644376.4525 664228.4739 1101458.337 1003110.96 0 0 0 0 0 0 0 0 3418020.613 6281887.933 19990185.69 125223.6069 0 135399.0175 1123557.324 919646.9404 80782.12596 165358.7406 92935.63749 818815.2691 1853712.748 380653.5274 525280.0668 2287697.52 0 0 2971445.474 208820.5302 719914.0767 0 0 627224.6608 510528.2677 1253971.046 684682.6293 2216046.003 0 2505242.927 702007.1158 1283201.025 1314217.515 598541.3716 124532.1249 634645.9802 427927.0013 422686.658 0 420864.0855 0 0 0 0 0 0 0 0 1269938.141 0 1180968.87 0 0 16904492.95 1205967.865 0 4215526.704 0 398005.2898 0 95945.28339 302204.4304 0 651816.8075 0 756886.7305 0 0 3289752.696 768506.5203 0 344441.7307 7850772.823 5630925.944 2493574.911 886430.9043 4137232.895 0 3186921.964 0 143529.1671 0 0 0 429925.4547 0 0 0 0 0 504696.6706 0 0 0 0 0 0 0 2025528.756 1407893.48 0 106056.433 393846.298 0 3369439.737 4614193.966 163402.9175 0 0 6535695.483 0 0 0 2437747.486 1409377.3 1938087.831 0 1499811.884 1222594.71 17146909.65 1797124.63 306836.2597 3610661.538 1154038.571 1797238.423 1078431.427 653948.0285 0 2784474.857 0 0 0 0 0 0 C05341;C15699 beta-Alanyl-L-lysine;gamma-L-Glutamylputrescine M+H;M+H Multiple InChIKey=PLDCWKCPEXNWJH-JLDDOWRYNA-N;InChIKey=WKGTVHGVLRCTCF-ZETCQYMHSA-N 218.15 92.4 3;3 218.1571_115.7 0 2134892.664 991780.7835 1089319.258 6551501.273 6286677.923 4140207.433 7612221.041 7935642.023 10036346.83 10980520.09 10791858.26 13383290.1 10272594.74 7692464.585 14583218.81 10755901.89 6965861.069 10958845.42 9292098.912 11795969.26 16150934.34 8108680.985 8092882.994 9527848.367 9025124.902 8958097.668 11266920.61 11177431.16 11117804.46 13266496.84 11612461.65 17580387.93 12464376.37 14247346.06 13546988.01 13910294.48 12894735.94 9103472.896 9928651.532 8366068.51 13283585.8 13166571.16 11635398.79 8888483.265 8330356.27 2088790.971 1680957.91 3050239.034 2761033.542 2369945.666 0 4287537.883 4667853.951 11733433.3 7581494.864 8264870.437 10899252.91 10277446.15 10352782.89 5037191.444 6254883.79 10771325.19 7148184.275 8604191.901 6277308.91 8614787.909 9733012.83 8638843.184 8795030.915 7906684.323 9702299.091 3378682.503 3499498.766 8639802.598 14718929.89 9140213.745 7863135.61 9627128.667 11943348.23 9550242.685 9758485.001 14298873.3 17528717.35 10293617.35 16788509.59 13111161.03 12042438.58 10892128.47 18732249.72 10193365.31 14593617.72 9370608.99 8327730.294 2172738.36 1810428.413 2883999.872 2509242.578 1666493.552 1781348.983 2775900.785 2794067.265 12906703.98 6952306.212 12531641.07 9734593.714 10085705.17 9381943.305 9187122.557 6485632.809 12760672.59 8880740.336 12345287.52 11297279.8 8114081.09 9308044.637 9643031.276 10662142.62 12522642 11146514.26 2991068.521 2646220.221 12313184.01 10154863.72 14378917.55 14317427.23 10132213.95 10607385.03 9562242.8 12246940.32 13308162.64 13674053.17 13121334.54 10047551.59 13651575.38 11242927.17 9254229.175 12410447.91 11929164.45 12532664.38 7561593.108 6527505.186 1613607.622 0 2314640.212 3000391.94 3048758.74 3155755.286 3259196.694 3311435.058 11942661.11 6364958.394 6486214.473 6683912.51 10829720.74 13483195.03 8931598.194 11898126.19 11654924.99 15144803.11 12105589.88 10612633.63 12383571.24 12865322.42 8454681.896 14594964.88 11449456.08 3532917.714 3674385.363 12221076.19 11018592.92 9915834.013 6867680.785 12778395.92 14013279.31 13124289.08 11652631.69 11835138.83 10991542.19 11993299.44 13497857.03 12453383.7 10479151.08 8893779.508 10809216.27 6010522.789 5926011.445 3073481.399 2433302.347 3024663.314 2890361.253 C14323 Butylate;Sutan;S-Ethyl NN-diisobutylthiocarbamate M+H Unique NA 218.1571 115.7 3 218.5414_182.7 0 0 0 0 584912.1684 992719.2863 0 0 416850.4529 118532.6137 309340.7814 934612.4654 652555.8665 279737.386 804396.9403 311942.0554 287141.7767 0 343471.9837 0 342867.6559 359823.9367 164752.4877 0 953982.2515 1282791.582 0 586263.7652 603495.1442 195364.7172 262585.7242 375347.0005 1009715.743 154897.1648 171164.1144 512536.6128 548476.5697 0 426512.2978 0 1108926.162 348077.8162 115211.1365 1094164.111 1044642.848 927714.5006 0 0 0 0 0 0 0 0 1436264.509 0 0 0 390014.9653 628064.6965 0 0 0 0 0 0 0 0 0 199091.5824 0 198301.1659 0 0 320808.9392 314049.9833 0 0 0 488587.4949 0 0 500332.2144 362927.4652 0 380411.3429 182180.6178 1313115.486 1416281.502 181391.7439 0 223279.8088 0 163569.4248 0 0 0 0 0 0 0 0 315811.2032 0 275526.3946 0 0 0 0 675500.1662 0 0 354743.9958 0 1176790.732 0 0 239837.5134 0 0 0 0 0 1355927.369 502549.21 0 0 0 306508.1033 310470.7154 0 0 408266.4614 0 298503.1046 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 732806.3652 0 0 0 359065.7429 0 0 0 0 0 0 0 0 0 0 0 C06923;C08401 Cloxacillin;Glucoberteroin;5-Methylthiopentyl glucosinolate M+2H;M+2H Multiple InChIKey=LQOLIRLGBULYKD-JKIFEVAISA-N;NA 218.5414 182.7 4;4 218.5888_106.2 0 0 0 0 864755.5358 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 574688.0037 597626.7212 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 722339.7748 917890.6701 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420679.5955 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1113929.168 785108.286 706132.8536 683400.6121 0 0 0 0 0 0 594322.6091 0 0 0 0 0 0 0 369097.2737 0 1322158.677 438657.3438 0 0 0 0 0 0 0 0 0 0 740208.8402 1125200.449 0 596687.4395 1891390.557 753158.0676 1339964.929 0 1077273.799 0 1166688.019 0 0 532901.4824 782720.8803 1015718.359 1114114.416 1209354.355 0 0 0 0 0 0 0 0 1039826.255 0 0 0 320410.2083 1148142.325 0 1223863.298 0 486450.0118 2554603.394 2257447.305 906562.1302 776647.2842 0 1577822.121 0 0 0 2790432.127 2670045.989 1825583.833 0 1501921.611 2925792.943 2235823.478 2722230.156 0 2127488.271 1765566.126 2743702.281 1339932.186 0 0 1427448.354 1245186.504 867711.0563 0 0 0 0 - - - - - 218.5888 106.2 4 218.6587_117.8 0 329602.908 299651.5328 179872.3071 876199.9275 1105406.213 876800.8811 1723008.557 1724810.213 2665201.749 2606055.916 2322590.009 2556704.203 1882247.989 1385116.461 3055982.579 2392021.959 1098437.514 1505003.439 1798451.489 2232609.691 3290327.222 1680240.094 1739348.082 1664801.398 1935293.167 1815228.049 2296713.331 2278549.733 2474153.724 1449159.957 1389536.953 1068083.936 1915462.303 2429796.458 2491616.089 2600124.723 2374500.777 1654524.441 1862569.352 1750921.681 2628698.823 2574801.028 1534183.313 2342551.647 1793720.035 467139.3106 415247.5867 850737.8657 345984.6331 486260.9882 0 550408.7784 754972.1773 2238375.113 1400253.579 1628458.576 1918470.578 1815215.761 2055034.611 1125850.679 1430584.871 3013871.251 1648483.451 1724676.669 808200.1718 1566521.158 1682786.783 1875290.939 1560939.414 1566883.66 1554742.08 568199.5189 384806.5209 1709584.242 2675895.258 1704116.884 1379193.144 1804105.321 2395715.548 1675679.881 2034461.011 2944032.303 3476397.9 2032392.102 3423602.033 2485923.637 2108360.967 1935816.48 3626953.042 1816166.222 2404597.38 1624540.689 1825180.123 542365.2307 305046.313 449774.9121 328121.1051 203408.3909 258317.0619 479936.9558 368117.8514 2768087.074 1259711.763 1993396.017 1697215.06 2270030.733 1979886.729 2033349.583 1726598.112 2408438.41 1506622.664 2150633.503 1558966.071 1701290.552 1690705.284 1957695.701 2081544.811 2315367.072 2182006.082 431408.1604 293993.6284 2113972.427 1751373.835 2935603.248 2940467.499 1607118.479 2432652.791 2575146.395 3017352.376 2584196.966 2411588.046 2805076.679 1971867.445 2637383.826 1725724.792 1793700.154 2256958.285 2211627.704 2166974.332 1572814.683 1257774.411 323056.4267 149280.562 326386.3403 653255.4058 394023.5478 449610.4264 608798.1638 620052.5729 2199471.446 1037498.87 1232260.84 1226422.856 2443811.74 2464414.351 1545397.311 2758850.812 2096224.711 2725727.314 1832021.425 2021818.458 2826552.525 2636231.881 1463764.71 2517148.411 2179008.032 654322.4633 626165.7051 2451914.741 2001960.154 1058630.503 1306474.164 2732557.347 2379030.641 2448109.54 2535410.276 2250901.525 2501250.012 2467252.025 2396610.945 2136048.06 2131396.858 1645731.726 2191608.974 994499.9523 1456665.298 460191.5688 584555.1517 558698.3911 475102.6061 - - - - - 218.6587 117.8 4 218.8063_296.7 0 0 0 0 492242.3976 534436.6864 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1770683.877 2431736.182 453523.5578 0 1005152.186 1410909.325 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1364278.626 1851219.11 197215.9748 0 1304241.235 1779568.016 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1726710.064 2219244.707 319603.7981 489838.6478 2162301.863 2572008.692 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2217022.855 2520508.159 937694.5414 0 - - - - - 218.8063 296.7 4 218.8306_57.9 0 1400318.098 1337900.252 1509187.434 0 947111.7133 0 0 0 0 0 0 0 2148449.974 0 0 0 0 0 0 0 654834.0121 1058185.979 0 2254843.209 1742031.67 0 0 0 0 0 0 0 2093562.261 0 0 0 0 0 0 0 0 1944898.431 0 0 3949336.509 1295589.174 1202783.453 1479563.211 1117601.562 1798146.495 1531327.92 874899.6102 975156.744 0 1641010.095 1576501.778 0 0 0 1516642.142 0 0 0 805583.6828 0 878377.9735 0 2429573.58 2049248.93 2121059.511 2354163.206 747801.7342 891074.6807 0 2580423.122 0 0 0 0 1326161.4 0 0 0 0 0 0 0 1993525.026 3085217.735 1048300.59 2399544.654 2483017.34 0 1332703.393 1228065.883 1063714.72 968673.2973 1228211.904 1230568.196 636214.3387 939761.1017 0 0 0 1550090.902 0 0 0 0 774108.905 0 0 2403539.407 0 2022339.074 2530031.623 0 0 0 383811.2707 806287.3043 0 0 0 0 1213987.989 1649621.121 2965174.314 1973187.072 0 0 2487771.413 0 0 2553195.028 0 0 2795925.326 0 1292229.271 1069945.341 1324910.129 1105581.314 955292.8587 966918.1384 1156367.911 1179530.388 979179.5342 700436.1313 0 3241874.801 1413019.749 912273.3981 0 0 0 0 0 0 2475530.46 0 0 0 0 0 0 792494.0344 974279.6736 0 0 0 0 0 3418732.161 2920238.262 2772387.282 0 0 0 0 0 0 0 1041490.003 904182.408 981685.5764 1183972.363 1090892.121 1145996.631 0 - - - - - 218.8306 57.9 4 218.8463_71.6 140033.8364 0 0 0 644755.046 248016.6898 188983.9983 456464.4059 1265164.7 2064087.016 0 333657.5199 0 445712.901 0 0 550111.7863 769520.4281 2838058.066 0 0 0 0 361040.8079 766781.4607 0 0 0 0 0 0 443841.4196 347116.0603 232047.8949 0 0 0 0 0 0 0 0 493987.3019 0 0 725974.8905 0 0 0 0 0 0 0 0 114733.8281 0 1218528.104 0 0 0 0 3040488.645 0 0 679614.9872 0 499334.675 0 565505.9336 0 0 0 0 0 0 560771.5031 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295249.7787 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 451414.7836 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 601348.3802 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201585.4481 0 0 0 0 0 0 - - - - - 218.8463 71.6 4 218.9019_51.8 2935255.552 2234994.127 1642465.652 2243169.246 936547.8807 960833.333 1652451.526 1636500.824 5925102.146 3687809.391 2905952.507 3651983.727 1138419.469 1773832.916 3002855.328 1647421.089 3736592.678 4194426.639 1994876.953 1675513.6 1222336.457 2914041.847 994573.4741 1928035.882 567199.1934 3511911.764 2746163.837 1489077.583 4811751.569 3880899.447 6100087.401 1825927.626 1354566.554 2069146.364 1600393.283 550320.7514 1086339.897 4762815.073 4111018.82 1936592.647 2849903.263 0 1339410.336 3486753.388 1627026.64 686642.7656 696957.5347 7271879.85 309296.7091 3818895.499 1971743.811 4491406.046 1350523.564 1284692.622 3079225.215 3868896.419 2289216.836 1801273.32 1961435.019 2555603.271 2549102.519 3733182.199 4161906.746 1618437.039 2103815.846 1807492.313 1812692.368 2116686.616 2039149.404 1868502.521 1913003.676 2034132.765 1285624.924 1232865.731 1800869.803 2009259.526 2142338.01 1384112.993 1570661.703 3303168.858 2162514.224 1928414.961 2020922.479 1863065.975 2129049.479 1698699.354 1824800.984 2471879.066 1873513.696 1818147.255 1963342.551 1675787.501 1687476.991 1149990.315 2062773.849 3505783.105 11098797.1 4270904.775 1924053.362 1860404.952 1442206.697 1536434.537 1633630.106 1945707.716 1959357.485 2060156.726 1854646.958 1868390.51 1442792.632 1287111.282 4183007.731 1364914.41 1877779.62 2073612.362 2665125.255 1957587.051 2405438.351 2217456.133 2567762.323 1212015.579 1384153.632 1422118.878 1700100.099 2777854.847 2739626.267 1447527.26 1518540.609 1888595.852 2007787.234 1654744.659 1998572.895 2171379.05 1407010.164 3135253.886 1545211.108 1952159.404 1962831.173 1992784.931 2549357.217 1760268.929 1741832.169 1850053.089 6161674.179 2494118.663 10977852.66 1672664.439 1839872.974 1634734.303 1520811.223 4515497.948 1451137.073 2131057.129 1711727.89 1654269.253 1744064.849 2393628.15 1781574.889 1690967.372 1303745.453 1740939.178 2076597.688 1453306.245 6990398.729 2224895.962 1369770.423 1762206.713 1858186.075 1903702.237 1213129.752 2806510.382 3035902.02 2853389.004 2378651.264 1952819.964 1842744.951 2167293.49 2349290.934 2566072.879 0 2046096.354 1637238.263 2339526.063 2129059.69 1575807.067 1938273.59 1686352.022 1654411.104 2093838.727 3199102.534 8779683.361 3768230.884 - - - - - 218.9019 51.8 4 218.9169_55.2 0 0 0 0 0 0 0 0 2300025.495 0 0 0 0 0 0 0 0 945303.8986 0 0 0 0 0 0 0 0 3242724.371 0 3168875.243 0 0 0 0 0 1964167.569 522461.4284 0 0 0 0 1769160.714 2990710.743 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1886104.794 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2557997.354 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2354997.609 0 0 0 0 0 0 0 0 0 2774468.279 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3821565.345 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1905309.486 0 0 0 0 0 0 0 0 0 0 0 - - - - - 218.9169 55.2 4 218.9198_64.5 84747699.62 68515593.71 51862585.76 52655628.37 126116452.4 118309935.1 110481252.9 117320196.7 111819446.5 140255837.9 137018526.7 126933591.4 102908192.2 122846758.8 109481125.9 140197666.8 112914844 109899256.9 124450751.2 115727754.1 116420951.7 167576169 74060529.42 119329975.7 118626720.4 116978544.8 109605526.6 118529769.3 137990936.4 129458628.4 122714239.9 122165950.4 117500383.4 129576577.5 133307835.2 115977863.1 120002100.7 124169932.7 104690156.5 118644965.2 133456545.2 140530649.5 148278444.6 140987125.4 118719999.5 115387924.3 56800227.99 48177130.32 65078369.5 94609365.78 70051262.44 76137417.74 94987379.45 111899261.5 142785264.9 105452664.3 107318921.9 125296380.7 122806442.5 135373323.8 111511373.3 135891760 150866774.4 142772766.5 124433433.9 104821339.9 103950794.2 112270513.9 114566548.5 113463008.5 112482941.8 111834846.1 93067568.54 85263303.91 113639007.6 118343180.6 116783659 111939491 127099033.4 115314223 114465609.8 147381898 122415803.8 132715045.3 135155725.9 101078052.2 106605286.7 115442992.3 126174673.8 123760499.6 123831259.3 125178928.5 133916597 123161915.2 59999755.3 69322457.41 70381049.57 68358240.79 81871658.36 62155367.1 99143304.4 76247529.5 124562899.6 137175696.8 102228393.1 119450780 123572885.9 163033006.6 120198330.6 117158994.3 116108786.3 120452265.2 137032987.7 106044929.2 119380641.8 161227596 133855417.8 125381590.1 108226595.1 128292841 104439111.8 94480322.02 132858201.7 134918883.8 107264065.6 114917397.4 132000081.7 135764090.4 124474156.4 100520204.9 118024509.7 112285945.6 111235789.2 103275395.4 117058211.6 108975781.6 111735836.9 117276955 115285736 134504223.3 114286629.1 137768613.4 65469568.75 58717366.42 67441128.04 87453346.49 75812274.02 67451669.27 87821054.5 98944891.44 123877004.1 100253045.8 103399397.6 119098850.2 130708324.9 133437573.7 134700983.9 120267062.8 120588381.6 110947700.2 132897479.7 132416066.9 115046866.5 125989940.3 135864858.5 108380684.4 111112185.1 91685437.34 91661797.88 117779516.1 122554457.6 125564252.3 105064005.9 107916884.7 117388899.3 123539475.3 112758979.5 125026216.7 133069207.8 132625280.2 121196813.7 120897822.5 141665270.2 130554831.7 120328722.9 126985111.3 113655675.3 70741807.73 74269072.5 78997053.31 89593832.84 - - - - - 218.9198 64.5 4 218.9269_67.6 2319568.578 2929335.972 2276062.845 2446056.165 3626054.13 3422356.48 4473558.954 4180083.493 3448606.486 4906644.358 3765618.724 4246180.183 4806031.627 3374736.257 4486695.78 0 4139136.941 2986794.829 4863628.298 3305063.63 5109144.207 4031602.614 3684839.075 4907221.026 3491519.847 4218390.927 4335572.784 4453599.173 3796185.794 0 0 4988241.364 4508318.332 4529057.531 0 3657747.713 0 3553860.26 3493042.863 4017000.298 4150876.39 3570834.888 4364915.937 2848512.562 4514489.095 3930204.465 3616869.099 2281632.06 2381989.103 3627850.056 3884480.861 3365864.03 2165117.88 3350830.659 4818121.557 3660911.024 3741424.8 4863435.633 5320949.47 3107008.618 4376631.167 5314926.019 5014387.055 4963960.227 2972204.042 3198846.944 3766956.814 3160377.535 4323677.729 3760696.307 4138272.952 2968325.998 2813499.78 3257114.289 3303654.416 4803285.552 4387330.785 3547501.353 2890126.131 5111757.763 4165773.575 3469275.147 4150992.414 4540290.145 4246398.482 5287036.077 3210899.98 3781408.189 3130571.302 4759731.895 3312842.939 3788966.549 3816999.014 4294878.351 3081320.37 3006563.403 0 2750336.112 2661496.064 1914610.122 2922711.297 3161539.76 3573630.826 3902830.952 5106618.487 4601038.313 4093599.696 5257936.002 4641906.809 0 3522701.103 4676792.923 5516955.493 3032384.374 3527364.183 4463944.982 3986227.925 4518330.802 4325793.642 4547647.67 3926785.143 3655637.388 5102008.612 3588989.87 3870527.2 4705085.731 3712269.621 4163822.557 4994748.318 4060442.645 3870668.403 3790166.43 3403968.227 3396649.989 4519372.597 4135005.642 3538985.399 4007279.008 4668687.427 3810088.226 3816622.416 3286451.792 3024020.118 2232959.906 2384968.066 2917999.641 2807083.839 2552034.671 3554263.399 2312441.093 4243427.072 3747000.042 3743042.975 3326502.348 4338693.914 4478912.696 5086332.143 2820254.286 4659322.252 5768981.862 4380847.4 4851026.413 3508061.581 5849018.859 0 3918648.443 5622150.829 3095536.91 3684487.408 3430301.377 4802883.563 4821600.672 3340038.001 4149370.702 4759693.053 4151568.975 2272428.015 3632270.883 0 4737620.964 3238126.387 4544422.282 3493026.426 3916494.704 3174653.932 2783956.414 3478935.564 3019661.777 3020160.439 2458361.819 4527573.838 - - - - - 218.9269 67.6 4 218.9361_67 0 0 0 0 5927023.808 0 4778026.057 0 0 0 0 0 0 0 2609149.927 0 0 4536383.772 4830470.247 7223040.232 3232614.377 6155870.227 0 8303916.774 0 2689031.754 5134370.542 0 7266632.157 0 0 0 7431851.93 8533655.437 0 0 0 7678702.049 0 0 6767503.874 0 6099702.646 0 2152674.825 0 0 0 0 0 0 0 0 0 8365184.497 0 7041854.024 0 0 1909209.89 0 0 0 10587858.03 0 3972998.214 4665742.64 5853507.319 0 0 0 0 4781552.049 0 0 4199188.653 7589951.41 4854257.778 0 6838543.089 0 9061733.977 8607890.093 10581276.83 6162308.012 0 5701745.842 4740068.983 0 6680701.891 0 3414196.644 5058003.2 9124115.022 0 0 0 1347029.327 1343814.085 0 2011237.308 2378541.551 0 0 20646250.81 2429474.452 0 0 4321475.792 0 3000604.152 3807806.713 3807329.932 0 0 3207127.954 2527121.751 4703331.487 0 3760556.535 2672772.026 1961859.606 5165272.874 4048063.786 0 4349458.096 3274107.474 4425329.137 4791691.655 1833498.774 4095127.855 3071261.133 2511171.428 3591970.601 3769978.104 2788106.916 4010269.468 2727707.633 3897286.259 2386876.999 0 2214192.157 0 1375591.661 0 0 2306329.575 0 0 0 0 0 4359486.809 5551829.853 0 7608092.462 0 0 6853584.724 0 3662920.034 8400736.748 0 0 0 0 0 3673748.455 4570625.923 0 0 0 6379188.207 6452324.219 0 8831855.067 0 0 0 0 9011186.543 8204623.56 0 8775223.299 0 0 5443903.895 0 0 0 0 - - - - - 218.9361 67 4 218.9363_11.2 356491.4661 274769.4646 0 0 251944.3494 243063.1917 0 293255.0371 292858.5355 286378.8398 274206.7189 320561.0979 295396.1456 287246.3661 306990.2341 0 252137.8231 302353.2356 313225.3409 277447.5222 320938.0132 321733.0865 0 0 285196.023 308989.9396 0 307035.1391 337812.2607 0 0 253052.1653 326766.5865 325322.4608 0 344596.2594 0 355580.7864 0 377360.5068 0 335273.6951 300793.3443 397447.054 406227.7328 356309.2983 314971.5402 262509.4446 232985.5227 335976.851 283294.1456 352526.7621 348290.7848 361582.4289 367467.4006 309867.6182 388685.782 0 374651.385 406011.7267 369992.8835 0 376907.25 0 296899.5771 0 352442.8708 315075.4778 306097.1076 248613.2701 298872.4812 251363.2813 357225.5989 373629.9654 0 385967.0576 316718.9511 282443.2694 287973.0448 0 0 0 251925.0621 0 286294.9107 283336.7814 261974.5425 293764.1564 290257.896 0 314140.0967 284098.3985 292881.3799 278718.9221 275174.3201 203549.8027 244463.6381 345589.1081 280340.9052 257368.9986 344084.3271 328984.8481 0 0 0 296495.6273 387068.6988 318995.9352 0 0 298532.5776 0 322766.0154 271747.4367 304283.1013 343029.471 307185.4555 308059.3741 0 307609.6427 382950.2897 398148.0748 0 0 0 0 264546.3164 0 299289.2254 268097.1429 233112.5323 229074.2388 310617.6566 0 245891.173 298681.972 0 0 0 309952.1548 293858.1967 303250.306 256561.6495 235416.9218 200013.9294 211380.1232 231787.2198 204076.7103 249998.5749 291157.3951 273547.4641 293090.986 262804.6416 336109.4529 0 356539.4689 269389.3569 278987.8843 289867.2192 0 256915.5373 319294.3385 241390.2642 253344.1322 0 0 302173.4096 305306.6701 300380.6807 364564.0888 341247.0699 358657.9204 0 363977.7212 315324.7724 322077.4514 303947.0669 325834.7207 383341.5688 354441.9293 348217.9012 304187.4693 330667.3597 326579.6836 288730.4524 331651.0519 338446.5584 332722.4065 300623.9271 257051.3805 379167.0667 - - - - - 218.9363 11.2 4 218.9747_253.7 765185.0177 764672.2414 559780.7976 816186.118 2221606.02 2268327.549 623523.6065 251713.8003 569927.9785 770729.7592 525370.6071 0 508431.0094 240169.8166 0 0 0 0 0 0 997941.333 1928033.22 0 275912.6224 2228533.448 2644005.378 482883.8871 178409.3408 0 0 0 644880.6822 325656.5156 1440287.813 0 1343303.099 0 451107.3161 0 0 834482.703 542424.3428 1340723.05 525272.516 1941884.698 1747443.757 841341.9617 485497.2368 1060746.666 1043447.597 1301684.206 1064058.016 711424.6371 0 0 0 831456.7814 0 532614.8085 0 0 0 2084301.492 0 0 0 97316.98961 0 0 306751.817 405987.5976 500934.3908 0 467293.7502 0 1828197.663 2033371.394 0 657078.3734 717992.5558 618632.5644 0 0 1280958.129 186070.3557 0 535556.8165 0 227834.1518 584107.2016 273532.8976 1217867.284 521795.0912 1318995.605 687790.394 673398.3181 781516.65 604346.2026 689704.4438 272471.0636 344162.5012 133363.3417 417762.4484 0 658551.0968 438539.8575 1012475.915 358287.0206 0 1829492.548 1253434.088 0 873095.0705 369245.8293 187246.9768 592837.3815 0 0 0 0 126959.0878 195641.5725 0 0 1052963.358 1448634.075 509573.708 607707.3895 2675228.703 1203701.498 567656.1059 840682.4295 1617576.83 417589.1568 2533966.348 1702630.974 879435.7006 0 275600.7764 0 414308.9649 697321.7389 197300.1905 336741.3103 525173.7173 558911.6721 491310.4336 471183.3249 0 387349.1824 910993.7849 489166.3404 367202.4077 0 464335.5798 410855.0475 409444.0511 0 0 377599.4583 493459.1541 1024128.331 0 891310.2361 0 1303447.616 423553.5195 0 0 858490.4395 1121043.359 841982.8721 0 753992.4214 593210.5525 2609975.931 718506.3076 715345.5302 1903427.984 952441.1851 497042.338 0 0 2444643.441 409775.3989 959198.0368 635021.1958 748236.3889 580981.2558 265713.9534 2035306.736 - - - - - 218.9747 253.7 4 218.9843_285.1 1737046.157 24613913.99 20400968.14 10463840.06 2143045.043 686945.4456 553561.3999 272757.9038 396002.0553 508798.6947 232181.1262 342345.2301 596648.4045 492998.4168 695647.08 387145.6093 436497.2588 0 375365.6835 0 484336.8835 485642.2817 0 526330.0762 471691.5114 363910.9991 0 625792.2368 556364.7874 0 517205.3746 467831.8806 440161.4492 513795.0878 422743.7228 370463.9502 0 690198.5992 0 453111.3791 593710.4671 324183.5217 570279.7833 630396.2717 598891.5365 398852.6144 14606426.32 16201526.24 16781948.06 16501996.55 22265054.24 22538672.43 2634418.876 743072.4384 573578.6031 706156.0752 1051572.229 0 1196498.718 902832.1366 650561.4797 1103819.277 610584.6713 890524.5572 968700.6932 466608.7374 722934.1084 836396.6622 0 0 757091.0165 906860.6678 48217.97494 508542.8918 314020.4348 564812.552 704228.5548 827058.2291 532417.6424 550280.3327 621291.9034 0 0 577345.3048 615537.8021 0 582649.287 825133.6686 0 0 529302.0993 572381.9285 499622.4752 533711.9908 12488877.79 16790954.75 13572948.84 13108642.17 21689548.51 22970275.36 3028948.842 992063.0661 1420693.75 621930.4224 248141.4145 1085998.257 549679.5097 959402.3947 0 0 912402.6215 694685.3627 0 782915.9008 404189.9091 0 0 0 353204.4232 0 615162.8228 377422.9008 0 0 673998.8648 634709.0392 452370.7944 0 632512.8412 0 847915.1958 675503.6471 702685.4507 569381.2068 640577.2846 731094.6051 0 0 565913.3122 940158.7572 643618.4861 872451.6652 12680394.91 16881417.24 16000564.99 16729634 20761880.21 21260426.72 2168005.934 879694.8153 1176202.587 695712.1003 659581.168 675527.6182 886475.1627 566790.2215 506960.3927 730364.3175 736168.5786 602056.0866 542369.5962 781260.5748 900314.1395 502944.8187 0 670895.0384 393554.739 380821.3356 345046.3359 956784.6449 866239.6831 0 563227.538 528561.4696 639038.2349 275846.4147 0 0 253099.0502 383793.4565 565443.0923 0 0 778410.596 566666.4006 0 0 15494356.62 18376517.16 11792414.98 2474266.383 - - - - - 218.9843 285.1 4 219.0087_44.6 2054802.003 0 0 0 0 0 0 0 951762.299 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1264467.863 0 0 914140.1373 0 0 0 0 0 666879.13 1020740.908 0 0 0 0 0 0 0 613900.3543 0 0 0 0 0 0 8246968.365 6194578.462 0 0 0 0 0 0 0 0 0 676567.1071 0 0 0 0 948745.5695 0 0 0 3171381.534 0 0 0 0 0 0 4161100.712 0 0 0 0 0 0 0 0 645461.5531 0 0 2275243.483 0 0 0 0 57736.63895 138721.2563 4503458.907 0 0 2406821.181 0 0 45428.67344 25997.09669 0 2337143.263 2254306.111 0 679813.0514 0 0 5749358.411 0 0 0 0 0 0 0 498527.1389 900541.8303 2704427.224 0 0 0 0 1920240.981 4178715.59 0 3224266.48 3034666.788 0 759761.591 2051176.054 0 0 3657158.137 175604.6874 0 0 0 0 246620.1339 0 953518.3793 759358.7362 2744020.41 4232654.867 1025364.672 2479994.933 528832.9462 556641.5059 0 0 734891.2457 0 1031927.834 0 0 0 0 0 0 0 0 0 0 0 0 550909.582 608856.2047 0 0 657681.2126 795123.364 1157073.991 728562.4889 0 612278.2651 840421.2019 0 0 1381096.925 980717.3132 1016026.474 6232746.062 0 798424.1302 810641.7478 2986721.918 4042653.046 463839.8032 5334749.622 C03175 Shikimate 3-phosphate;Shikimate 5-phosphate M+H-2H2O Unique NA 219.0087 44.6 4 219.0227_69.7 7597298.262 3763447.959 0 0 47886078.24 48006261.22 9446580.114 12960632 16957499.8 22673688.06 22701873.05 15795323.69 13947433.28 23667669.22 11879394.31 22860612.12 15771872.07 11085637.01 16118799.33 13880031.39 20526441.67 31602046.72 20378311.91 16160517.45 46075930.46 46953215.97 12097397.16 16783104.25 20652733.29 16527368.34 16547214.05 17278830.59 17407765.01 15566959.54 19949402.44 18496186.21 17040624.59 19183543.8 13641357.68 18221055.71 16604993.57 26449062.48 25627256.65 24011530.24 46362962.3 46251154.79 0 0 0 7354613.597 26174480.32 24887015.21 21659955.06 21691138.8 19552827.23 10513588.37 14731717.18 11555668.92 14819690.14 13234439.68 9183172.671 15588320.18 36444834.26 14682361.06 17597626.65 8882597.599 7361590.861 20626002.96 10397119.76 13357498.06 13842309.75 21270133.41 18674763.5 18849461.36 17156667.72 26684660.37 18126342.21 11061222.78 14694683.6 18160449.98 11814848.73 18573748.28 28191697.72 23159710.86 23346485.8 15810053.95 20287312.65 15684418.62 22036465.83 39059034.47 19983093.83 28165013.55 62309094.86 60685465.28 22339459.17 23354752.14 6260092.428 1574910.181 6832729.344 5040044.352 14202172.89 13337791.46 21386833.2 9076803.687 13647236.79 17973470.25 14473444.16 17063829.47 27243411.84 16425268.63 21574618.09 14209059.29 41394252.78 24692223.67 11195292.31 13447102.64 12095855.17 24694550.3 23616458.1 21929657.31 12761594.64 12604480.76 22174734.1 15302308.37 16968791 31204891.52 18578399.49 27771687.61 33463217.5 22407910.75 38291184.74 15826778.3 21757297.37 12963236.1 34695023.07 19025470.65 17725997.64 24427989.05 34184789.65 33765766.16 49433630.22 49796818.32 5714434.24 5246925.463 1936208.332 3088572.564 3576918.891 3340579.954 8293621.117 8121786.892 26236510.71 5395898.919 8976644.652 8938613.592 25592844.89 28121104.92 22505839.61 25112244.43 12456122.13 16423559.28 36570016.56 38291655.04 31219353.23 28638407.36 24384450.72 28052203.49 20362959.91 7800974.222 8098091.75 35549231.58 32221342.63 26248088.18 11087930.48 26604247.81 36944396.28 34226856.29 35467841.74 17417920.06 26687163.69 30677917.12 32693920.21 22626321.57 21243119.26 26341842.63 28373608.25 29175956.54 28763147 3624862.526 3004720.312 4187946.391 12488814.05 C15237;C15241 8-Hydroxy-2-chlorodibenzofuran;8-Chloro-2-dibenzofuranol;8-Hydroxy-3-chlorodibenzofuran;7-Chloro-2-dibenzofuranol M+H;M+H Multiple NA;NA 219.0227 69.7 3;3 219.0266_59.6 72124081.36 119335965.3 230069383.2 227316264.7 105285937.9 87076763.47 78239825.72 81691009.27 80244248.96 106809323.8 124687700.1 110695670.2 88986310.57 110192205.3 80568371.16 91950063.51 74310529.15 67937937.82 87056719.96 107460900.1 116892388.9 91065314.66 79181953.05 85443710.77 77866631.91 92033329.93 70739775.08 140402789.4 92626564.32 99950348.79 67668626.96 91760956.53 60662815.36 68594892.83 90480713.75 114225762 102573587.9 86112349.8 86398678.65 87935488.01 72270207.58 83353973.62 101208176.8 98982410.64 89971699.55 84834933.35 225197398.3 227748625.2 124723573.7 125970533 218109294.4 223676874.6 77448513.13 62734234.78 99065704.81 101622621.3 99257723.02 98595088.37 86229259.48 160762788.3 105897074.7 68225077.63 91415354.4 49271347.9 81761286.01 73941395.04 67156733.67 132706737.5 127909878.2 116987899.9 73323202.24 55983575.83 64188184.73 66635484.31 89633535.83 122174065.5 68323428.91 82719081.17 92196145.52 82275170.77 67269372.3 106540753.7 87150038.78 100228437.6 75697934.9 139681748.6 101882431 64948261.17 89911903.64 111369280 86120948.13 104639304.1 89005241.2 72297903.98 189141852.4 191040564.3 128917277.5 112044321.1 216564988.8 222208532.4 63202907.03 69594130.83 122482860.4 65165896.09 80990414.46 62991448.55 93732691.69 72708227.06 93127700.34 60430465.2 17431159.51 115745855.1 96482887.57 113324511.7 79452664.94 84566606.68 81824201.15 120546386.3 103476162.1 110696980 60487259.25 64965908.65 101849917.1 80444840.24 118859614.2 104452908.3 89805547.8 63857468.08 103483299.8 123401520.8 105419509.2 94948666.26 99765095.41 85907088.21 103385544.5 106545343.5 105933173.4 99911006.62 139055520.8 68850214.35 82426039.59 78567599.53 207327087.3 196284302.8 122250749.9 111109927.5 226971180.4 223742724.4 61170838.34 62741341.3 92570020.1 73409585.12 82218066.82 83632120.79 94570766.51 85929386.09 81018381.2 84048733.94 105702872.8 99100298.98 92372326.41 110298297.6 83168559.48 72148730.55 84106616.54 88412255.49 77622440.24 70511941.94 60852035.71 77744497.22 98636824.88 112183960.2 79776244.35 117472710.8 109742682.8 104453602 98752041.64 92616836.82 60645687.64 111679572.8 101669037.2 104613835.7 82303923.85 109268026 86822286.42 78542897.35 76781368.07 222717065.6 221934868.9 118658761.1 97925486.44 C04045;C07456;C08275 3-(34-Dihydroxyphenyl)pyruvate;34-Dihydroxyphenylpyruvate;Isosorbide dinitrate;L-Djenkolic acid;Djenkolic acid M+Na;M+H-H2O;M+H-2H2O Multiple NA;InChIKey=MOYKHGMNXAOIAT-JGWLITMVSA-N;NA 219.0266 59.6 4;4;4 219.054_171.3 300652.5342 0 0 2000468.876 552858.769 1701896.311 1368526.386 1511462.74 2242002.828 0 603659.4317 0 1231251.249 1410743.79 1534910.643 1684466.722 410923.1227 0 1394378.702 0 1481242.354 1735084.517 0 624154.1975 0 0 2226610.932 2347844.884 2729439.914 0 2815281.758 2086849.943 2856624.19 1876983.146 2661808.235 1484372.805 2622228.209 2613842.623 1629020.85 2053974.411 690120.9498 780492.2614 0 1807789.204 1161609.641 561949.2918 2234032.456 1639766.057 2301403.408 1478027.873 2942859.035 2410958.603 2164039.259 1402493.809 594500.8705 2372447.646 1372023.046 0 608457.518 697744.0772 2279817.989 2081494.501 2440758.125 1172080.04 2186872.571 2281013.314 1973593.517 2085619.256 1407402.01 1786639.619 1674308.644 893358.771 2049319.819 1421255.588 1570229.365 1463976.298 1072551.894 800963.0557 828897.7987 1633337.529 2577047.832 0 1928235.903 1598399.44 1504921.2 0 1807402.411 1300976.764 801017.4699 0 99642.21344 0 1711455.672 1721743.531 2811251.332 1035808.802 3093164.57 2015491.339 1786085.389 3031182.909 1991153.798 1525869.676 1823708.698 1144852.658 1823751.363 1608580.017 2192495.549 555045.3598 2257752.866 1657040.315 1656237.583 975176.2666 0 1341443.575 1789879.688 1806960.588 2036803.18 0 1477559.019 0 1719946.461 1289177.532 0 1966949.249 1462780.797 1669296.705 1723168.212 0 0 0 1495999.798 1841282.018 0 2581583.802 1450123.145 1687248.601 1684918.868 2126344.966 2462177.133 2331720.149 1242725.626 1618417.597 3449455.689 3168528.571 2549875.778 3536741.528 2720949.453 3645748.44 1599728.545 1624693.66 632990.7492 2314815.109 842649.088 1762865.747 1236064.932 1860986.39 0 0 1405366.398 1368681.164 744866.9555 0 0 0 0 1718430.286 1458313.472 2192742.084 1168172.955 1484774.408 1381140.792 0 1368988.869 0 1690357.835 1307041.667 1274309.173 794164.9703 1359792.531 411869.5874 1008547.588 0 0 934018.761 0 1868256.155 1603721.718 2610417.665 2054421.57 1959579.27 1413718.908 C09212 11-Hydroxycanthin-6-one M+H-H2O Unique NA 219.054 171.3 4 219.0541_275.3 686921.9236 324514.0193 0 0 241176.4784 304730.0311 570163.6014 326807.8571 459597.4541 0 527839.5901 0 394384.5295 477954.7518 487555.8941 330970.1372 466941.9561 0 688758.5767 0 568527.181 476017.3228 0 652286.9516 0 0 472965.1599 809783.5164 767648.2619 0 762050.5854 791840.666 479849.1795 842486.5995 798696.0621 580616.3261 520335.2187 627519.3073 628657.6523 516196.022 585676.3555 408916.4338 0 480952.3057 406081.7832 475200.0359 328549.0106 736292.5941 522731.9428 474828.9803 723644.1817 657263.3831 617785.6892 903816.0944 665543.4348 314721.4924 509452.8051 0 435474.8957 583564.9188 459963.206 563034.7521 703139.6198 896848.7284 787174.022 573549.9234 238724.3381 606318.2855 783147.0103 505187.8456 438724.4937 630092.7527 441797.9486 733866.664 445725.6315 406613.4677 492858.2676 477555.005 467022.6168 702352.494 634970.9022 0 526358.7936 0 868139.8254 0 380691.7319 710534.3205 383434.5321 0 520608.3162 0 610734.0041 806131.7029 198013.2009 315876.3557 769228.6124 350295.6848 538805.3497 494926.4745 908961.8866 641925.4564 274923.1757 157210.7056 625643.1087 686849.3218 859404.4931 823156.2608 882801.0599 247580.9315 168350.2442 733701.3834 0 223061.5181 586268.1199 464348.1892 590777.8992 0 463421.5907 0 560084.4363 475201.3019 0 773793.8655 866954.7796 395342.4062 264699.6999 0 0 0 524304.9497 448555.4798 563289.5849 567618.6516 649247.5307 828929.0639 737335.278 546248.1372 540669.2608 703562.3797 517278.0511 607570.7778 595271.25 489688.6664 497650.7347 352283.2539 453048.7249 465378.8976 867278.2235 705222.6718 488855.7167 905562.4327 712137.7795 526112.1618 654667.5328 624303.8961 0 0 683840.654 456953.0966 228659.0201 0 0 0 0 530278.4668 676289.1846 344809.9984 768354.6067 779394.7492 239623.7776 0 513356.9715 0 549813.6379 453639.8224 238157.5165 403943.8715 966277.7244 480999.7123 411469.3806 0 0 562606.6039 0 413321.5524 568877.0293 376908.3197 369584.8355 779988.5092 500984.1973 C09212 11-Hydroxycanthin-6-one M+H-H2O Unique NA 219.0541 275.3 4 219.0716_69.3 1493561.75 1814345.393 963762.9631 1195914.976 307065.4114 322546.3029 0 0 641977.6485 0 0 0 0 0 0 792254.7349 0 0 0 0 190373.4206 0 0 0 0 0 901918.6862 0 0 0 0 0 294061.2076 0 0 501630.6213 0 0 0 106487.7793 0 0 2335105.624 731281.8409 1016008.083 363708.0864 986126.0659 973752.1902 2152608.888 1254291.599 1726495.343 726371.6836 84286.07352 152206.7822 1279913.141 574811.5149 0 0 0 0 0 0 0 0 0 0 623669.8251 0 457678.7281 778505.7303 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 660672.6276 1640053.266 0 540993.2993 801704.3691 1282456.298 1042819.011 633444.9145 747703.1212 0 0 0 0 0 0 0 880072.9551 0 0 0 0 0 0 0 0 0 0 535772.2123 0 0 0 0 0 506228.7797 0 0 0 0 0 0 0 0 0 0 0 584549.4212 0 0 0 439861.9193 0 604586.9103 611636.8295 1080485.956 783192.6654 927783.9448 1133425.982 0 0 0 0 0 0 0 0 0 0 0 368348.4704 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1459268.96 394824.3834 0 0 0 0 531216.1526 0 0 402803.9753 0 0 2101448.665 526074.1311 523468.9861 1120255.121 1376484.602 C00437;C01047 N-Acetylornithine;N2-Acetyl-L-ornithine;N5-Ethyl-L-glutamine;L-Theanine M+2Na-H;M+2Na-H Multiple InChIKey=JRLGPAXAGHMNOL-LURJTMIESA-N;NA 219.0716 69.3 2;2 219.0826_91.8 17570499.59 4465297.723 3643544.421 6129499.304 8285525.173 8287351.515 7713189.847 5233741.554 5244605.002 9354518.614 8594401.778 4211772.655 8225184.642 12119783.47 9614189.674 10117583.17 3708267.143 3172085.39 7433177.676 9623437.361 8751910.9 19138345.61 2598096.302 6619749.786 12787100.45 10821373.94 7765018.531 8551575.763 12490369.37 7871965.612 7684744.988 7102397.635 5994502.399 5324038.999 12242001.53 2181180.532 9854373.026 9816437.443 5022005.436 8782699.445 13622542.61 12649396.49 14071105.07 10979417.03 14490597.28 15357284.76 11705656.3 10869061.1 9807545.604 5973114.485 7948260.131 7982656.149 5924528.306 6118351.366 5563222.129 6124758.767 5288653.797 3800000.276 7907977.907 5955820.284 6108383.939 12011934.44 20372883.79 10509744.67 9146975.882 5220136.462 3094053.638 5558376.46 7049229.908 4713302.516 5405548.277 5801386.436 5393544.171 5147182.738 9767467.081 12793702.52 7982572.444 5073192.637 10357408.09 12599639.44 9681682.831 11742326.93 18868011.29 12787367.73 15083091.51 8709207.286 9224160.665 6158868.059 9275599.305 14872495.45 6679226.685 4610646.292 14530631.14 15252543.79 14063871.31 14168130.89 10061223.86 7474284.925 11893128.13 11224147.54 4001312.486 3502494.599 12120733.06 3759048.311 5434498.832 6967094.921 8901168.685 12220756.9 17110529.88 6673408.298 8587219.96 6510602.153 19525058.52 12008147.92 3682809.458 5084572.691 6284621.433 7068265.897 7302485.471 10991834.15 3836342.818 3529147.848 4298992.795 9317970.244 1308193.017 9419414.845 12200608.43 7278880.121 14071291.22 9027405.461 13782740.41 6245046.776 10823354.97 6196719.433 18096443.61 6930340.908 7664898.142 8995160.636 15874974.94 9465313.393 12546473.21 13308768.17 11195783.6 12816103.73 9391454.875 8246693.98 11986161.73 11343411.02 5684050.517 5693536.539 9288499.571 6129444.854 6151208.453 6352856.788 8070716.206 9080151.144 11799563.62 5908102.623 5411111.321 6408178.901 17442649.58 15247963.04 12640562.44 8568974.575 8269354.045 6550391.146 5937893.461 5554076.246 5638460.369 13302647.91 7848156.635 5134818.254 3768215.484 9089171.831 9335764.742 11092605.57 7270168.835 5116904.688 10083610.54 7847870.639 8518009.232 7357459.721 10238997.95 8108669.293 12144373.54 11024812.14 11021206.48 12078483.31 11882938.32 9250660.792 28284790.3 C14519;C18254;C18267;C18268 1-Hydroxypyrene;Pyrene-45-oxide;Pyrene-45-epoxide;Pyrene-12-oxide;2-Hydroxypyrene;2-Pyrenol M+H;M+H;M+H;M+H Multiple InChIKey=CDYIVSAQQUIYKS-UHFFFAOYSA-N;NA;NA;NA 219.0826 91.8 3;3;3;3 219.0975_44.4 334098.5344 102247.3385 307930.7285 359380.8773 1703525.33 1729448.334 2029080.969 20379529.68 12786815.07 1838602.85 11634537.77 112389267.4 491375768.3 10037746.2 19940485.95 29174539.24 79369644.72 22698934.36 14140124.99 17316658.75 11942390.41 6339480.212 62690648.93 44858932.27 1847744.18 1653661.193 29497412.23 13956671.36 29206110.88 11725208.29 10022046.08 7889372.746 28813294.92 45737960.27 4584486.738 19428522.31 102198094.5 40699979.71 8192769.576 17715136.1 8822975.659 40613160.09 20025628.5 10362819.17 1741500.24 1685956.18 236677.2696 287397.484 113987.9633 2235277.682 2030851.922 2804814.846 2392103.54 2580085.55 7110485.936 13301615.54 22915382.01 12798099.2 10652327.88 191587569.3 3598225.147 18183188.02 4054460.313 4609786.717 16441897.18 7954882.729 5513628.381 54247241.59 51591682.19 59968353.82 7724871.42 3453428.3 2359362.973 2646993.054 57426018.25 14141652.98 20567640.76 25025764.23 11036238.65 35079885.54 39767041.9 13036495.8 47003534.57 63316669.9 7923616.379 462545550 12652752.3 6507723.517 9155875.283 15419592.25 15463108.95 27944008.44 3009005.138 3745658.102 2289524.367 2612231.985 0 0 0 0 0 0 5970055.006 8500785.334 411065563.9 0 6847641.139 0 0 78943989.92 174812.9997 5483568.888 14982373.19 14347237.46 20796952.68 30056122.45 11420483.78 10988771.69 16312720.12 26987215.22 0 0 26099101.77 59563977.77 144760046.3 30206248.52 9125673.342 10406901.32 177508270.6 145264081.6 14471635.89 39784115.07 144876982.5 0 85527133.7 3200349.313 3271344.249 3431860.238 0 4842057.811 0 0 0 0 0 0 0 0 0 0 0 3023681.457 1534174.941 12054781.77 53865517.54 27660105.95 0 103552368.4 164404770.5 247395054.1 0 20741431.68 0 5965937.502 0 73724769.71 0 0 0 26819723.86 88182928.98 21477404.24 14579179.14 110224860.9 40520657.52 109570846.1 51631784.71 79605369.1 52224014.47 32133565.66 168475201.2 35096020.36 14724931.64 8629693.933 0 0 0 0 0 0 0 C03738 gamma-L-Glutamyl-D-alanine;L-gamma-Glutamyl-D-alanine M+H Unique NA 219.0975 44.4 2 219.107_75.7 0 0 0 0 4439858.393 3670090.774 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3149178.351 3050842.684 0 854144.1096 0 0 0 321024.0612 0 0 0 0 0 0 0 1734372.906 0 0 0 0 2431148.145 2139999.395 0 0 0 0 0 0 1448492.351 1037939.843 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1557101.135 0 0 0 508368.2938 519483.0223 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2289353.08 2111102.051 0 0 0 0 0 0 0 241828.3206 593322.4248 0 0 0 0 0 0 2205506.89 0 0 0 0 0 0 0 0 0 0 230721.2315 1043049.573 0 0 0 656409.2965 0 11916842.79 0 0 0 0 0 0 0 0 0 0 0 0 764494.3873 825719.2431 0 0 0 0 0 0 603301.1191 0 0 0 0 0 0 0 0 0 0 736277.5746 0 0 0 0 0 0 0 0 0 0 18424833.4 0 0 0 720188.6693 878634.2553 0 0 0 0 0 0 0 0 1748940.404 786109.4487 838272.7564 0 0 0 0 C17228 2-Oxo-9-methylthiononanoic acid;9-Methylthio-2-nonanoic acid M+H Unique NA 219.107 75.7 3 219.1228_19.2 0 0 0 0 1096022.704 1961636.685 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14564728.83 0 0 0 0 0 0 0 0 0 5760589.504 0 0 0 0 0 0 0 0 0 0 0 0 0 138218.3243 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1110091.986 0 0 0 0 0 0 0 0 0 0 0 0 0 207445.1945 440871.5807 0 0 0 0 0 3236432.669 0 0 0 0 0 0 0 8939214.18 19206701.55 0 0 0 0 0 0 0 0 0 2755926.889 1177844.439 150862.2162 258329.0081 307133.2864 159618.9538 31042.0355 0 1791662.929 638419.7773 0 0 0 0 0 0 0 49836986.46 0 0 0 0 0 0 0 0 0 47413.50252 0 0 0 10796322.47 132832.1133 0 0 0 0 0 0 0 0 0 0 0 155278.8464 163316.6671 439828.4396 32632.12384 0 0 0 C15676;C17486 HC-toxin;Coryneine M+2H;M+Na Multiple NA;NA 219.1228 19.2 4;4 219.1338_33 14378062.71 15780813.72 20964769.72 11067954.96 29007525.6 30398014.41 0 0 9670904.197 0 0 10371100.74 9772949.865 0 0 0 0 0 0 0 0 0 0 0 28678273.21 28216137.06 0 9139732.448 9047127.127 0 9163268.619 0 0 0 0 0 0 0 0 9233495.646 0 9310142.762 0 0 27335091.57 28010440.22 16702623.61 26410073.56 13925441.67 6327534.702 11162265.16 16539332.75 34802834.17 36346325.18 0 0 0 0 0 0 257757.2435 0 0 0 0 0 0 0 0 0 0 277200.7262 31967984.58 32264493.88 67884156.68 0 0 0 0 110918.3799 0 0 97910.43012 0 0 0 94059.82305 0 0 0 0 0 32915384.69 33970521.12 25080319.13 15584431.13 5749118.37 5310363.455 6235095.184 6762339.455 8766011.355 8660452.936 0 0 0 0 0 0 0 4920269.208 4789686.592 0 4760558.119 0 0 0 0 0 0 0 8493339.337 8547202.237 0 0 0 0 0 0 0 526256827.6 4796617.084 0 0 0 0 0 0 0 5172666.024 0 8693785.321 8450605.774 5523380.157 7148733.941 5464434.735 9298821.172 24958470.55 0 30667269.57 29674805.82 0 0 0 0 0 0 0 0 0 0 8060926.047 0 0 0 0 0 0 28177534.26 27680108.08 0 0 0 0 0 6809492.345 0 0 0 0 0 0 0 0 0 6868868.065 28729661.62 30596705.12 11998306.48 16040871.49 10267718.39 6901120.533 C04020 D-Lysopine;N2-(D-1-Carboxyethyl)-L-lysine;Lysopine M+H Unique NA 219.1338 33 3 219.1339_140.1 0 0 0 0 1189854.173 669584.2906 0 0 658609.4019 327750.9807 0 646257.9157 455270.828 0 0 0 0 0 0 0 0 0 0 6696088.266 906103.5919 960191.6873 0 353105.337 151091.7968 0 283683.4529 297240.0479 0 0 0 0 0 0 0 87342.518 0 531042.6785 0 0 1269842.928 1052577.633 0 0 0 0 0 0 235235.1457 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353776.0554 52146.45796 329681.4671 529436.8754 0 0 1735732.036 0 906091.8676 309564.1287 0 447766.4865 484116.6637 0 0 37826.7865 1834919.617 0 0 0 0 743848.8947 933193.2358 0 1316754.704 0 0 0 0 0 0 0 0 0 0 0 0 0 2053930.944 337657.0082 0 387547.0419 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 689271.915 0 0 0 0 0 0 0 0 0 0 0 527071.3441 411293.4829 0 0 0 0 0 0 220300.9709 217740.3155 239849.6373 0 0 0 0 0 0 0 0 0 574573.5594 0 0 0 0 0 0 276872.8267 216180.8613 418089.3108 0 0 0 0 465918.4717 544529.4469 0 0 0 0 0 0 0 464812.8325 617703.2969 440309.1292 365542.8394 0 0 0 573105.6568 C04020 D-Lysopine;N2-(D-1-Carboxyethyl)-L-lysine;Lysopine M+H Unique NA 219.1339 140.1 3 219.141_37.3 8012640.951 19970941.94 7394063.451 8956797.835 4885268.111 5201281.025 0 965154.576 13054407.31 2409669.956 5849549.035 4273570.618 12754838.94 672158.6678 10905305.1 2210174.886 4777454.838 205612.9981 1384036.026 998321.9447 2894753.352 3083234.779 3431077.213 3606184.024 5102688.578 4320448.583 4801261.687 5067698.854 2566221.372 0 8140619.124 0 4607578.223 2712107.825 0 12055282.98 4518040.683 4040062.845 181849.3542 6709025.325 3355304.932 5868718.415 0 0 4190990.661 5365767.873 6603113.363 8619849.503 16960831.51 20573822.54 8740052.785 10450269.61 3340399.73 4162324.753 4492111.208 3808151.085 3632389.118 4452516.635 1700776.956 4648325.64 3008660.04 2934729.485 3568725.798 2561089.649 1930457.479 3863545.177 2733040.141 2982373.707 2659456.084 3514552.234 1853849.548 5995922.819 3498433.859 3276842.695 2907172.011 4751687.871 6279570.176 2920952.889 5395825.668 5617018.164 2574251.893 1614294.227 3654334.885 2842019.14 2302106.315 19483693.83 796464.8849 2378396.17 3258261.85 2857739.043 2371505.147 4424505.989 6330560.632 5928910.15 7008834.298 7105624.752 20715557.25 17004695.19 8114074.738 7338532.846 2777267.364 2613311.709 4003757.864 3004255.99 7922978.402 3584910.294 2724747.15 1934651.358 7491823.221 15076441.73 9812523.362 1387385.675 2515858.382 2707714.432 1987887.538 2287608.218 2270212.921 1842768.135 7042836.285 2529811.219 2578133.682 2510605.067 1519768.669 1810023.476 11126622.56 2318702.205 1399364.411 2119561.715 5496649.195 13686340.12 2082002.07 4390729.093 4605871.418 2048345.345 4289798.579 1987411.588 996704.0506 7086413.896 2759568.725 1592119.079 3841438.413 3632914.097 7462749.124 7222817.607 16225195.57 16073601.3 14414274.07 9632468.954 2365407.375 2395230.267 4840080.476 3176989.434 1692742.216 5010131.864 3052231.182 1393103.788 917923.1757 0 1179720.263 5392122.743 9541446.823 2385409.015 0 4665331.277 501268.0115 3844262.075 3239791.449 2125019.06 2367175.653 3051096.781 7848064.515 1725355.444 2872151.756 1043151.446 4977677.379 4206291.137 1140546.868 1740645.206 1953235.929 2283884.443 3351229.157 6124157.484 6390213.601 4476619.62 1860395.467 4836564.013 4807771.399 8681310.542 7761045.124 17682911.11 14483894.55 C03017 O-Propanoylcarnitine;O-Propionylcarnitine M_[+2] Unique InChIKey=UFAHZIUFPNSHSL-UHFFFAOYSA-N 219.141 37.3 2 219.1453_84.8 0 0 0 0 3506542.667 3829267.899 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4117158.317 3572971.701 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3620038.022 4562314.453 0 0 0 0 0 0 1668446.158 1914148.888 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1899074.208 1914942.907 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4521098.501 4195592.047 0 0 0 0 0 0 1799214.164 1679573.461 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1673106.194 1584087.971 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3870091.636 3474834.067 0 0 0 0 0 0 1544528.907 1620189.847 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1338619.279 1453188.303 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4140055.466 4032191.886 0 0 0 0 C20131 Aclatonium M+H Unique NA 219.1453 84.8 3 219.1558_120.4 0 1272820.961 538994.9738 411096.6286 756336.995 1302264.788 1018879.47 1168950.29 1652149.183 516420.9801 2194062.806 1218273.311 2504264.37 1499135.854 939163.3434 718453.0478 2133805.24 975741.6464 1939503.514 1250718.913 565999.0239 348956.7954 1218216.611 785904.7409 2002446.771 1662282.485 1238145.45 895145.5116 1044046.921 0 842473.8431 917244.7373 1585805.325 1605666.816 480192.3711 388983.9334 2028847.644 994365.7396 828516.0998 1044018.956 1090531.597 2431335.206 814030.3518 2182797.681 1662989.698 2077292.454 744357.6014 523621.2648 478044.1773 274167.0478 502236.2751 541826.6136 717133.0936 777911.1288 1487274.713 1125262.105 943447.3799 1384549.472 1861444.291 0 993994.5043 1469286.633 2349123.468 1403442.669 1231289.161 994599.8372 921692.0853 1406084.384 1533528.167 861553.4492 1441322.877 1215838.237 417545.2352 558666.3961 878294.1772 1319666.18 1090120.307 595650.3968 441324.0709 2052399.804 916474.6929 1560819.244 2633689.115 1984698.962 1135214.196 0 2053049.685 686575.5785 1177394.625 1263273.27 1132305.978 1583100.732 1102459.663 955737.4704 473055.8268 467547.2981 1452055.873 294727.8535 324859.1739 423092.5514 654853.2897 426325.2238 1384568.573 1120444.002 570398.0874 1121667.519 855991.2864 1829484.248 1927316.501 1283613.736 1573681.149 1217986.103 2696136.271 525039.9503 905133.2441 985478.6019 1162471.925 822895.0042 991751.8666 1470897.927 432508.1914 538899.4106 1674623.086 1298535.734 1355866.81 2402087.657 1013724.815 0 0 0 1996967.922 457172.2064 2225456.406 983368.017 0 963879.7414 1543666.455 1179817.455 2191178.133 705037.6404 1076374.764 1243190.84 939369.1079 657639.4243 416381.5841 401244.4749 481461.3995 1073584.287 363420.4771 406939.4273 1362591.876 497482.092 628403.8086 672854.2752 1689112.185 1506141.991 1589976.48 1008238.38 564893.9743 1735732 2432212.84 2011456.218 2139799.063 1994764.013 2020700.592 929914.0938 1489631.061 414240.7163 398030.8095 2180367.329 0 1345207.319 768004.9026 1403592.821 1922671.228 2035368.005 813144.0826 855182.0673 1404600.916 1755471.811 964978.2759 1712160.93 1231807.439 878872.8842 1202343.271 1452148.774 1103041.508 593678.029 1079784.031 429597.8356 814037.5577 C14972;C15082 3-Deoxyestrone;Adopron;Estra-135(10)-trien-17-one;4-(1-Ethyl-2-phenylbutyl)phenol M+H-2H2O;M+H-2H2O Multiple NA;NA 219.1558 120.4 4;4 219.1744_24.8 375609.8553 1132908.344 728565.2719 612654.035 233852.2199 406565.4932 863726.3187 944924.5057 1072851.653 838382.4842 590639.9293 1270945.378 1331316.607 968916.6096 1101699.486 805101.6643 1545005.897 1119472.312 927338.0588 1195172.906 567849.213 1156514.419 11369031.78 789267.8948 289137.1678 492174.3866 1027376.39 854104.9495 1105582.249 42862913.6 926022.5577 913259.0979 5789872.37 952428.4801 987698.632 138970292.4 1193786.883 947926.5217 1022981.765 854181.4772 753271.505 933669.5129 1709649.085 1066198.976 508713.2763 467351.7153 533067.1914 482215.327 1192222.038 2344239.841 0 0 0 0 6487677.736 4381111.286 64871019.88 2835976.716 10796165.3 4627455.004 2072156.792 1044361.063 996871.4625 3201451.034 10395495.49 2495723.407 6961154.311 3779233.849 3785631.365 6335258.261 7190358.622 7839656.061 0 819369.2585 13360689.82 3499642.466 4069003.015 7094978.317 2510670.479 9888399.449 3918374.771 2637269.12 7758204.5 3509627.937 3777204.52 11831049.94 8063644.19 6395843.262 4383587.507 6692843.287 5749589.816 7012763.01 2593010.329 3418505.927 0 0 2360179.599 3608738.378 0 0 0 0 0 6137684.197 2799845.369 4815080.138 6835038.539 8284245.259 8501298.437 5845238.2 0 2714992.697 4006103.484 8212451.826 5866707.696 8717288.529 4414819.875 7501195.511 4121467.286 8114018.265 0 0 8166930.666 11686867.62 6694336.936 9344515.119 7545543.857 10927248.06 8609952.741 15520930.53 6273480.491 7985418.943 7513755.584 11367799.49 7988520.962 6672292.726 15508583.62 9621856.65 15986929.49 5227689.117 5418409.762 2746527.34 0 0 4717475.821 0 0 264990.0535 113598.761 297166.5654 1378765.364 999351.4451 541603.6762 119503.7766 455725.1378 1122173.193 97291124.51 101300415.8 2336355.18 1350229.243 794378.0681 1915428.415 1044304.488 661017.7801 1826274.361 1559806.551 1890094.347 443198.5875 464205.6878 1716490.963 887710.2504 841055.7357 911770.7386 1140277.311 518240.9063 1731974.808 677334.2568 1436978.188 1218828.415 1546977.795 0 2013199.847 1751951.346 1340244.629 607768.1911 616959.6896 562270.9696 122732.2905 0 300889.6445 748431.8907 C09729;C09730;C09737;C09744;C09745;C09938;C16779;C16966;C17090;C17494;C17501;C17914;C17954;C19677;C19939;C20262;C20308 alpha-Sinensal;beta-Sinensal;26-Dimethyl-10-methylene-2611-dodecatrienal;Solavetivone;alpha-Vetivone;beta-Vetivone;()-8-Hydroxycalamenene;Dendrolasin;Germacrone;alpha-Cyperone;Turmerone;Cyperotundone;Cyperenone;Nootkatone;Albaflavenone;Germacra-1(10)411(13)-trien-12-al;Pentalen-13-al;Zerumbone;Artemisinic aldehyde M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=PFSTYGCNVAVZBK-JQGMZEBDSA-N;NA;NA;NA;NA;NA;InChIKey=LZBXPXAOYQVZEC-RIYZIHGNSA-N;NA;NA;NA;InChIKey=NUWMTBMCSQWPDG-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA 219.1744 24.8 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 219.1744_285.5 3171270.861 3237273.599 1065016.23 3767898.304 2141606.5 2038816.633 2234639.652 1671987.865 1278549.822 1906154.215 1992640.468 2341240.38 1884201.603 2643517.056 2359633.131 1316683.67 3057960.694 1745581.934 1169665.398 1613583.785 1579953.016 2751020.707 1306305.83 641266.0473 2195969.884 1468578.4 1119569.017 2828202.179 1013732.415 1491899.709 1887663.506 1348150.41 1036446.71 1220453.183 1391511.574 3194098.582 3041410.42 709576.0872 1370516.562 1833783.399 1885433.268 3049283.685 2314573.849 1282695.26 3054167.199 2001679.459 2271117.169 2314606.411 1607214.622 2054119.309 3206738.676 2256488.425 2795920.682 1807025.696 1708752.367 2305519.1 3736338.824 3006214.966 4916358.087 2587467.969 1456624.942 1275919.902 2362169.524 1740079.98 1556813.756 4310754.466 1548326.216 1447979.464 1430962.197 1903917.324 1491850.813 1760470.786 2569617.428 0 1593821.229 370354.0525 1634156.568 1947395.745 0 1886403.58 1829828.289 1393815.961 1084770.697 1493340.944 1632791.952 1372754.003 2461885.742 1784663.97 2042575.152 399967.3529 1894844.052 1331222.097 0 472000.9208 574589.1446 2290976.378 1437105.239 842176.6966 1053647.024 1307696.889 2450650.332 2042625.516 2536893.602 1864894.505 3261715.741 1001152.945 558522.2784 1108607.395 1467577.527 1767299.462 1180601.803 3506240.51 2527852.59 1248965.486 2406911.301 0 567125.909 1164194.42 0 698635.9619 1379678.952 1595674.518 659640.86 1363704.22 2233118.374 2254794.709 2293331.856 777316.1844 2508982.207 2355493.601 3166557.982 2297780.562 1002063.918 1811196.699 1266533.598 3275722.049 1767548.807 1440904.626 1746605.899 2265061.667 2618067.684 2153868.691 1673060.287 3212480.632 2098527.102 2605177.009 500575.9997 681431.9227 2375321.445 3205547.572 1476026.067 3021529.879 936981.8062 1347159.384 1302492.814 2088962.337 1318157.766 3835998.627 3104265.82 2358015.983 2590082.212 2083023.189 1603790.134 507552.3365 456088.6679 1681122.105 1609706.628 430273.2857 2767679.588 2048000.507 1186728.285 1958319.764 1577788.083 3138893.417 2734385.856 1410920.718 2524042.07 740206.8446 2982954.691 1629057.472 1379684.33 2939299.938 2121777.072 1751042.057 1487950.031 3611204.867 3005263.963 708696.4344 556753.8699 483149.475 2583623.836 C09729;C09730;C09737;C09744;C09745;C09938;C16779;C16966;C17090;C17494;C17501;C17914;C17954;C19677;C19939;C20262;C20308 alpha-Sinensal;beta-Sinensal;26-Dimethyl-10-methylene-2611-dodecatrienal;Solavetivone;alpha-Vetivone;beta-Vetivone;()-8-Hydroxycalamenene;Dendrolasin;Germacrone;alpha-Cyperone;Turmerone;Cyperotundone;Cyperenone;Nootkatone;Albaflavenone;Germacra-1(10)411(13)-trien-12-al;Pentalen-13-al;Zerumbone;Artemisinic aldehyde M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=PFSTYGCNVAVZBK-JQGMZEBDSA-N;NA;NA;NA;NA;NA;InChIKey=LZBXPXAOYQVZEC-RIYZIHGNSA-N;NA;NA;NA;InChIKey=NUWMTBMCSQWPDG-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA 219.1744 285.5 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 219.2107_10.5 0 22331.02743 209706.9673 118225.5164 201689.3214 155324.2203 87050.31634 198909.3808 63210.38206 32811.56563 99678.40774 211405.6537 0 209374.1094 128117.0371 185449.7856 0 71655.10306 223067.0043 51049.95818 0 0 137894.6853 165966.7009 94535.98777 106184.947 0 0 127781.6154 0 189306.921 205902.3884 100131.9747 36798.8105 175451.87 0 0 70235.00894 140703.2542 211285.3719 217535.5379 0 177959.8412 175488.8305 59769.63949 113173.6816 152125.7504 70161.94256 0 0 118366.3034 82931.99928 141813.5666 79517.49851 207606.104 197807.167 56346.59438 168147.6583 159820.1699 0 207447.0053 196451.5558 220855.6875 41574.04724 98222.82648 0 276734.8735 105111.0275 132039.6755 43335.23177 89374.21191 84437.88605 92534.26876 111490.3407 97796.47638 182926.7515 241235.1085 243915.5926 202949.2679 181328.6502 219601.6832 200665.8188 185830.6568 0 192370.4917 0 194178.3527 180774.2243 179289.6835 154350.1949 178091.4633 136606.2893 26477.04142 0 135939.1567 54146.53679 80324.37603 0 180580.0348 109707.7648 0 119986.986 154534.6258 193592.8887 0 209331.6239 172333.5977 231987.7677 0 0 198134.8401 0 0 265474.4453 274390.4028 0 216755.4521 115500.9087 0 0 205816.3997 76923.5507 74142.76412 203665.085 0 0 140532.8325 236706.3846 0 0 92568.62416 0 0 135857.8167 0 171777.4404 112907.4457 162687.0781 109344.4216 201463.0637 195874.361 171250.3505 157406.4904 85198.40933 102901.1357 168756.1837 144366.2599 75799.66212 94779.326 101969.8892 99698.53436 107238.0687 115154.6812 118943.9108 0 118970.569 0 0 92746.73576 128130.8439 106728.7621 128534.7734 0 0 115679.7316 0 123044.056 115553.7814 83426.41512 82506.32129 0 188391.6776 130111.2769 91508.8686 116654.2043 63371.15131 69715.80002 73546.17595 0 134448.8345 98592.60591 0 91776.41636 294657.396 98371.80658 61692.84453 105361.5641 125788.7869 79559.81883 177817.8426 552525.7176 C20700 (EE)-4812-Trimethyltrideca-13711-tetraene;TMTT M+H Unique NA 219.2107 10.5 3 219.6482_25.1 3695853.91 0 0 0 1428931.986 1571592.781 4444731.474 3976513.764 624635.3571 3577254.808 2235467.52 2725534.848 1063746.602 1380688.924 2846124.676 4109479.7 4127484.489 3676630.468 3220080.692 5789887.004 3409063.37 2293115.958 2796098.822 3875310.83 1854670.877 1058091.797 1011743.084 2970933.544 4956053.215 734131.4518 4441236.848 3848013.987 3286927.632 3023150.997 2373773.713 115397.5408 4595425.778 4018540.706 2212701.087 3705346.131 1132646.401 1991643.683 3156792.629 3485636.236 902679.6249 2249826.587 963968.1366 0 725923.5473 2199291.058 988434.9684 734985.7672 1779867.14 1832238.905 2361271.447 2398413.975 1946104.397 2317695.493 2890241.331 1552540.211 2540119.686 2783151.854 3290639.185 9814725.059 2165951.789 3538527.633 2772269.54 3008097.577 2438664.578 1784504 2961506.222 2009073.78 1840824.827 1667555.448 2795987.497 2908008.536 3381145.27 3161631.891 2315842.464 2945644.697 3045377.807 2316123.587 2758777.07 2665350.88 3352571.511 3137088.433 2318342.314 1736640.445 3277654.643 2663732.994 3103227.419 3686492.14 1731106.374 1577943.715 1192536.024 738226.0659 1537625.689 1566743.145 0 0 1038488.355 947701.5618 2941310.684 3214806.585 938361.7877 3459951.249 3097704.642 3942323.868 4125322.736 6193861.048 2244103.294 2983991.517 3011530.716 4230759.947 2974761.79 4227037.438 3896389.556 4427510.665 2734437.439 3339563.656 1545282.033 2411985.822 4095138.866 3382401.128 2609358.216 1898627.056 3388639.625 2403436.343 3699227.493 0 3237441.604 2187939.516 3792372.748 4197323.041 2472130.807 4383245.248 1936883.389 3970123.54 2485269.413 5611504.081 1400082.891 1658725.587 0 0 0 1463783.299 0 0 1177588.571 1639718.925 2912640.89 4871518.257 2921334.393 4093614.099 3192372.241 3426373.963 1064992.855 0 2385317.154 2768107.793 2669849.914 2384048.931 1669478.768 706124.9057 5052072.115 2060916.458 4648202.865 1852542.34 1154065.542 3625832.179 3057144.627 4394862.505 4202341.605 3466372.927 2965455.3 4498036.388 4654033.446 5443638.862 3212458.492 3021507.752 4155465.141 4173906.077 3110143.091 3836471.701 3303171.017 1334352.96 2226700.389 0 0 2090560.829 1428013.422 - - - - - 219.6482 25.1 4 219.6482_263 3034638.225 13241497.11 15890464.81 0 2009136.981 2118408.783 2845933.971 3689930.921 2946436.588 2670542.861 3486772.236 3111808.567 3848081.933 3188550.973 3148855.482 3453373.202 3035864.085 2470274.157 3544251.847 4469145.435 3839402.03 3371997.736 3353926.031 3932901.723 3535018.143 2744928.26 4037691.682 4013695.136 4092676.108 3214211.639 4050077.236 4204494.345 4305828.751 3770929.157 4458670.659 4081990.351 4629219.54 4284377.191 3346986.673 3808311.648 3872358.096 3223997.514 3284797.216 3210124.412 2885355.096 2520411.826 2687868.257 2792226.838 4537963.122 6915868.725 10596116.13 4768937.465 4751116.589 4679749.33 5455150.758 7504797.715 6782285.331 6745993.855 6532695.774 6213618.758 6549887.23 5748138.993 5052568.153 3790603.082 2501794.603 3376800.051 3854672.791 4069621.408 2611519.257 2599877.525 2815501.245 2040425.525 1918292.668 1377078.62 2756924.579 4360371.986 3167490.835 4607490.393 4014297.168 2760841.534 4021665.358 4011955.878 2968311.558 4515896.25 2616832.103 3224357.746 3793195.21 4600895.866 4729408.367 3770545.396 5319489.602 5691842.282 1502529.467 1248966.273 2940067.182 4173190.605 7630155.08 0 4067915.235 1380430.314 3534443.064 2960659.024 3864464.667 6236983.164 5173259.226 5507749.802 4152414.408 5286972.636 5062941.32 3995989.479 4320516.633 0 3233730.185 0 4694087.383 6995164.177 5656661.202 5000584.918 4591361.369 4808527.437 4349196.949 3839084.62 4977058.975 6156710.75 6505738.33 0 0 4364209.759 5569328.943 6371382.681 3821833.386 5150713.765 6399691.801 6782482.455 5636114.95 6316099.621 6342753.358 6049204.184 5764703.94 6829191.641 3538107.779 2864066.366 0 4047592.45 6271033.821 6658420.72 5682226.061 4687708.669 5272157.11 6367455.055 2610980.315 4445903.648 4352446.734 7240649.005 5965484.551 6224846.34 5747649.916 3721074.385 6635215.561 4220619.738 5453334.491 5335741.397 2841397.551 3335837.209 3852188.102 5497125.275 4653655.474 5690807.519 2586114.644 0 4170196.487 4724694.931 4983860.716 4474348.242 4672632.537 6411293.735 4801414.096 5377746.773 5396209.508 5572439.618 2994380.502 5908789.157 6008082.73 6111065.754 2254104.836 3123621.86 0 4750464.727 2306026.858 5773420.818 0 - - - - - 219.6482 263 4 219.9088_148 0 0 0 0 0 0 449136.4659 637573.8652 0 730882.5541 664329.9329 406213.6336 0 0 407517.9703 0 0 0 659038.1623 421765.5619 675318.9635 1216659.743 0 1289822.876 1296290.543 528950.2037 675948.2045 0 1502562.279 0 0 0 246662.5025 590553.6439 782330.0298 1084569.545 1089041.454 774226.7211 830620.497 564324.0644 988639.9388 0 301766.5863 0 0 307938.478 0 0 0 0 0 0 259750.763 335700.2068 876304.1888 341558.7278 388583.7068 837978.5742 579437.8336 1217667.311 415226.5758 883812.5004 617598.9053 0 0 550451.1201 188149.6136 600072.3089 521333.9616 622216.4158 414423.4874 1010274.242 359881.2758 420101.2094 742160.87 514915.9947 375509.2849 650550.7068 444674.8026 883256.8211 321529.2947 0 0 618349.6572 570228.9809 1325875.494 1527864.022 1172972.3 596205.352 1103039.972 1145460.327 1699383.959 259240.4817 656763.0942 0 0 0 0 0 0 397338.7659 318483.0262 992134.5675 808007.4615 1113139.922 210135.7545 533243.5162 720970.2523 1767787.954 852032.5036 1242966.82 0 0 288814.5643 571367.486 298813.8874 440102.299 285895.7462 938500.8912 857714.1046 706224.787 253015.3368 891035.2605 1409875.049 468711.7367 472660.4163 843204.6461 752202.2218 708554.49 1391453.59 312730.4728 721312.3871 495979.0923 329729.8784 1193264.988 624970.1958 1157250.648 1240889.96 571913.1578 793164.2863 208854.7035 639983.2358 0 0 0 0 0 0 218056.3223 737629.0115 754626.8242 139598.2612 706655.3634 249959.7121 817003.297 1559549.671 263147.3158 1219908.541 1077822.383 418536.5383 933537.1176 1492755.834 933241.4251 1146604.682 1201460.427 924285.885 1437877.842 84723.0846 184331.4667 1046677.515 266031.5849 636360.2457 445188.711 361872.563 955877.108 959859.3819 670232.2434 884122.959 1452566.155 1000342.501 1068546.368 1020849.62 369403.4284 981337.4991 586551.2672 154019.8882 826871.2596 0 0 0 0 - - - - - 219.9088 148 4 219.9232_66 588976.7626 0 852323.9519 986918.395 2674568.391 2201039.239 2387415.125 2410039.052 2062452.479 2632370.901 2663562.69 2091382.802 2048040.379 2446178.264 1939530.07 2940012.481 2170040.265 2217674.242 2814547.007 2582893.075 2183085.023 3016073.369 1733506.484 2340849.254 2382585.482 2326285.891 2315621.278 2027142.819 2967395.202 1847810.81 2501428.583 2241882.241 2207708.546 3190912.938 2651833.857 2111554.54 2207886.713 2300883.933 1829040.194 2335417.849 2451421.637 2590727.044 2825495.312 2998013.03 2251505.354 2467663.536 1289299.264 0 0 2224486.932 3031578.033 915044.7791 2514245.681 2728952.732 2651206.219 2180381.706 2261665.681 2449032.707 2353566.377 2132906.97 2692125.417 2307804.388 2776940.714 3276081.9 2443725.069 1812747.14 2287410.705 2548136.548 2066788.14 2271810.331 1738160.288 2106085.249 2297018.993 1744301.184 2161318.635 2794684.009 2309875.071 1978931.651 2100794.586 2504814.736 2639836.424 2601195.23 2454557.418 2565953.164 2251600.854 2170897.306 2081238.135 2459490.867 2048190.639 2408794.707 2353366.279 2183399.782 1772519.975 1892820.417 2741715.624 2030616.379 0 1289245.307 2338899.922 3215964.504 2209385.421 2937208.49 2274641.812 1814613.22 1990075.268 2488542.782 2311505.467 2792317.247 2016981.535 1331538.096 2623493.849 1837303.391 3018480.023 2280601.772 1818978.746 2221894.451 2418333.71 2251880.839 2593169.094 2884225.25 2607545.989 1782678.384 2431698.633 2708047.74 2511910.861 2273638.446 2665786.246 2219212.547 2533626.221 2028041.649 3002423.026 1803379.816 2298148.759 2141026.221 2421930.965 2576685.714 2006276.218 2519730.08 2416419.294 2056665.961 1819274.866 1854206.502 2103762.001 1789386.468 3073260.327 2198304.467 1102682.403 1907564.62 2512315.454 2443393.635 2814002.541 2095069.933 1814106.68 1839975.032 2042844.215 2168250.753 1631058.469 1694848.854 2443449.322 2208010.767 2560518.916 2840905.214 1846980.658 1763126.163 4124401.404 2218683.223 2285359.603 1921103.595 3037408.717 2529514.566 2496172.268 1792062.178 1641221.525 2510538.943 2705947.265 2728140.266 2391394.318 1985585.354 2615109.055 2464229.148 1902777.656 1932916.269 2602455.901 2246148.854 2602274.842 2129722.248 2172822.273 2380413.756 1721026.986 0 2578626.672 - - - - - 219.9232 66 4 219.9759_107.5 0 0 0 0 0 0 288469.3038 0 0 0 560740.6578 0 0 0 336554.4948 0 412285.8838 181170.3359 527573.3832 0 535617.4788 0 256317.3878 0 0 0 0 0 0 0 0 422808.0671 574559.6409 0 0 0 0 0 150138.6185 0 359650.9581 0 610688.6161 485973.4078 0 0 0 0 0 0 0 0 461901.2931 131249.4238 551165.8697 302944.5972 425159.604 464003.58 308970.9942 274580.3904 265573.8887 447797.6385 0 1185325.109 506164.5503 477631.3034 525258.4577 233580.7966 238994.1258 332868.4961 274635.8641 380618.264 437296.6799 444346.8406 323464.6313 360810.579 334298.4321 256364.3008 400202.1495 456939.6104 302422.2396 394676.2063 304040.7386 584738.1768 276220.5551 284084.4888 292241.2667 213634.3083 245448.5988 373405.2535 263342.0838 316675.6494 211809.628 377956.4784 288979.746 0 0 0 0 0 272719.1272 157376.9613 0 270835.1998 0 244575.1387 289149.4582 346707.6346 448632.8661 0 842232.3619 292302.3753 0 282314.576 315461.537 381984.4981 251243.0804 285300.9558 369133.9114 0 299284.4393 256369.847 356859.5517 243487.6061 0 531394.0154 240840.7526 438703.3347 0 0 0 392819.5002 685611.943 172964.1219 0 374237.6934 344568.0543 264285.4067 369446.0175 264738.0413 0 213774.619 135269.0408 0 0 0 0 0 240293.4475 263038.6892 0 272923.6246 224118.8276 193250.3235 293713.2636 0 241790.2213 0 0 318205.6102 0 0 480599.6219 467307.8854 0 0 334238.2911 320294.598 202218.0021 689178.0405 0 0 0 0 0 0 0 219505.6796 962687.6274 0 0 0 0 233541.7265 374522.2095 236941.4439 291816.2007 0 0 0 0 C20670 2-Amino-5-chloromuconate 6-semialdehyde M+2Na-H Unique NA 219.9759 107.5 4 219.9805_21.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31749.32757 84518.54478 78126.14308 63990.59363 19825.96871 48097.54826 0 42937.41242 32946.86648 0 541898.3837 32481.47734 54613.23664 0 0 0 29296.21127 37480.35518 0 128306.2201 160419.8737 0 0 0 0 0 0 15963.58727 0 29093.97787 14524.52184 2503853.936 1026044.768 26642.30352 116631.2685 659569.5044 106317.0921 0 97737.72578 0 0 116422.0584 92868.55681 0 0 0 0 1625198.438 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50048.75665 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 71356.67773 0 0 0 1733513.147 82327.16927 54091.10207 51992.92027 0 0 0 0 0 0 0 0 0 0 0 0 62743.94411 0 0 0 0 0 71733.26768 56645.14319 0 0 125600.7424 134178.3882 141551.7226 0 0 0 506659.3478 126624.2315 0 0 0 0 0 0 0 0 99629.92742 93668.93764 0 0 115278.6594 1512339.605 79554.38633 835641.9325 73915.78939 0 59859.69602 0 0 0 0 0 0 0 0 0 60717.70531 0 69920.41783 29493.17115 33728.68525 67991.77303 0 91821.66791 61348.07949 0 0 0 0 0 0 0 0 0 140325.7088 0 0 0 47980.39474 0 0 0 0 0 0 0 1819808.361 - - - - - 219.9805 21.8 4 220.0088_53.8 4497566.054 1922241.377 1974907.821 2361147.228 0 0 0 48794.69554 0 0 0 0 2137785.165 0 0 2323748.358 0 0 6504282.652 1651658.663 4141312.921 0 969770.4047 0 0 3486982.288 0 0 845300.2876 0 0 0 1267845.819 4061752.284 0 0 1797455.393 0 0 0 0 0 1573614.106 4679823.227 2877869.634 0 2426914.663 2747156.686 3149933.254 3750316.337 2949209.311 2820644.422 877888.0335 806913.0625 0 1599077.64 1232250.207 867940.124 2094082.94 397012.8323 2271212.285 3788122.828 0 1458715.399 0 0 1875613.3 0 3844630.146 567528.6852 0 0 1642621.801 1605868.912 0 0 0 3674823.896 1563668.526 849877.2586 3141406.175 0 1211573.142 2783882.246 6165822.547 1583446.078 1303760.603 0 1773113.651 4574855.829 0 1482402.405 1477344.204 1620080.13 3257306.229 3101557.299 4298488.662 4388180.621 3229381.647 3631095.162 1653427.179 901967.9889 0 0 957703.4406 0 2047862.775 2545325.864 128508.9173 0 2465998.799 3635114.068 4188110.21 3652656.581 1860989.529 855101.7863 2018893.182 2005115.075 711234.147 0 2717519.23 689421.4336 1190503.241 1949706.867 1417110.259 1244226.134 5516796.814 1534832.26 2269121.671 3809756.453 0 959073.9368 857108.7347 1234013.642 0 2302864.455 2945676.497 1013929.658 1000144.337 2370792.494 3258817.157 1196243.735 3525927.86 3519922.445 4947832.056 3269043.296 2776996.836 2924925.855 869696.7039 1293011.402 0 0 384881.6994 1511990.166 3547112.481 0 7568938.147 0 2027497.247 644350.4506 2460703.856 0 1824338.865 5337954.916 0 1897682.492 1132346.505 2105421.305 579548.4495 2570720.419 1136392.271 889463.1629 1221995.935 791146.8235 2427226.04 1687611.627 3023856.342 950939.8198 1551727.7 0 1709493.996 2843557.605 757804.171 0 1589935.778 1859413.492 3762931.15 3340046.939 3126747.424 3434524.373 6021394.273 C03166;C03920 Phosphoguanidinoacetate;Guanidinoacetate phosphate;2-(Methylthio)ethanesulfonate;Methylcoenzyme M;Methyl-CoM M+Na;M+ACN+Na Multiple InChIKey=UUZLOPBEONRDRY-UHFFFAOYSA-N;NA 220.0088 53.8 4;4 220.0299_57.9 4621891.279 7258698.579 14661481.7 14871660.42 10140731.4 10711095.92 6585082.465 7381687.029 8236224.843 8006366.219 14077004.25 12658414.22 4335130.285 10488552.14 8096950.943 10225309.3 6887428.446 6047875.934 8500712.983 11190285.74 14041039.68 8343082.159 6937894.371 8502854.003 9780534.839 10099982.21 5924279.664 13255254.37 8888596.623 8516642.298 7410942.736 9402196.033 5725973.397 5774226.129 9880421.898 12590613.33 9055547.367 8711498.736 7584558.776 8487670.817 6061235.92 8335353.701 10022187.18 9894073.459 8583941.133 9604643.67 14806339.11 14780044.82 7534591.233 6958331.052 13200006.6 15306046.53 9183734.099 8658385.877 9705399.38 9450579.553 8372694.261 11725666.82 6790991.584 16812026.84 8100732.638 7125185.623 7794796.236 4747161.293 8593230.061 6767628.037 9532672.604 12849233.2 12400550.86 10728742.72 5838459.007 4752879.312 7743706.381 8188344.845 8231311.029 11419787.8 2704128.212 7947694.353 9415742.733 8799152.803 7183196.761 9268905.174 9966956.52 9435053.644 7793350.743 4129640.114 10174824.54 6914713.082 8470512.962 11226106.63 8162248.878 10515321.37 10793635.72 10081538.12 11437201.17 13343431.48 7206914.235 6760895.414 14007921.16 13990336.86 7309549.133 7129083.279 12895588.27 4697834.813 7090559.019 5172840.344 7431290.316 5516997.556 10059810.44 7896834.398 877183.7228 11253196.96 7330554.383 11995053.85 7716858.397 8806082.311 7669886.374 11790141.18 10087580.09 10621669.18 6793832.758 7426953.039 9551985.16 8198886.042 9295128.25 11404539.68 7469732.107 4898287.267 11435421.4 4770871.734 9019317.515 9584637.297 10653338.56 8498190.234 12888217.95 9672013.195 10867038.03 9209111.568 15082082.2 7045446.755 9623315.042 9169520.17 13808742.4 12113158.37 7073089.261 7233899.929 15220982.98 16303299.67 7080474.189 7440027.317 8508413.979 5676501.021 6959601.471 8258826.591 10081109.48 8021374.028 7660761.947 7418422.593 11696089.94 8997547.239 8125477.98 10529654.28 8245193.361 3031089.579 3240030.782 7214305.543 5970403.705 7424787.129 7109471.572 7339703.322 10215530.82 10987512.21 6969933.223 11170619.77 10735151.67 12070761.92 8823741.014 8798743.643 6479605.896 11739838.21 12131411.44 10367040.67 7524856.962 11924851.82 8655387.622 9271958.513 9232451.955 15400462.09 15393545.94 8043253.901 7472931.575 C19331 Arsenobetaine M+ACN+H Unique InChIKey=SPTHHTGLGVZZRH-UHFFFAOYSA-N 220.0299 57.9 4 220.0669_81.6 31254972.78 19207759.45 16610502.21 15260747.78 8398030.279 8359062.069 819684.5851 1078973.745 4637688.134 3400937.36 4343064.596 914343.0926 0 1180652.74 1385430.745 3644893.452 1182828.206 377676.7806 1390090.844 588575.615 2360322.882 4970924.483 336024.3055 1119906.231 8393671.729 10760739.88 987063.7264 1273812.43 3024228.731 1986025.073 1007094.062 1173178.614 3401697.276 1884139.091 1860998.827 684217.8366 2246571.653 1209070.387 1019188.097 1128810.616 1927052.402 1874785.271 2615617.558 2843599.92 10049098.29 8939024.67 20110862.26 20543935.74 20878870.27 23104271.67 22495260.87 23207174.29 2553492.002 2671820.101 2422108.987 3453752.842 3013449.604 1539849.801 1816289.67 2082636.658 1977968.933 2761146.256 5221781.737 2245934.967 2291977.807 1059168.829 1006507.894 2435611.911 4280760.931 1828834.425 2207815.921 4355116.352 2510313.308 2455119.701 2267585.43 4210739.021 2002292.944 2373420.567 1735212.568 3238768.858 2536853.537 1572857.407 3546750.076 2843569.973 2504424.975 0 1560435.402 1722636.219 1911190.811 2593293.799 1405332.281 3143294.37 6801829.387 9882025.356 22587211.37 24159815.35 22746252.3 15901505.17 19274093.51 18077310.57 1959513.618 1949992.465 3256581.299 1446796.177 2831417.819 2236919.595 3539083.157 2024212.65 2588281.601 39517436.03 3328385.437 1527002.053 3478955.407 4721794.835 1718916.052 2285607.249 2340728.657 2342926.989 2773609.891 2794919.633 1907062.383 1837866.002 1778517.346 1881412.82 3648100.301 4119625.668 1689062.276 3969095.079 3890726.039 8082536.995 2517943.886 2255595.945 3173245.298 1264001.71 3267048.734 1918195.968 1629796.472 2774834.82 3896656.743 1725094.194 5019125.126 4828415.993 17044853.44 17072811.68 16681090.19 13132959.26 17335896.15 17419152.29 2214645.023 2232178.601 2664066.721 1415201.227 1762333.983 1587338.854 2480421.495 2733669.655 2785245.966 3148779.377 2655143.981 2331645.898 3269095.251 4109989.215 3577382.173 3306528.409 2008878.883 1956036.418 2919340.542 2119671.708 2129940.664 3495425.269 3048292.603 2241710.306 1938665.437 2529882.191 3541993.841 3168547.581 2732935.805 2676359.174 3771427.421 3518393.48 2699933.569 3068240.715 3083049.712 3426365.767 3280763.901 4627925.747 4571305.839 17050280.38 16826685.14 14758282.77 41453525 C00327 L-Citrulline;2-Amino-5-ureidovaleric acid;Citrulline M+2Na-H Unique InChIKey=RHGKLRLOHDJJDR-BYPYZUCNSA-N 220.0669 81.6 1 220.0796_33.5 0 0 0 0 2025648.374 1681697.697 406055.4441 0 0 1096686.193 897774.0237 0 0 1077315.483 0 831828.7849 0 1652790.6 0 1152716.331 771276.3541 1595705.606 804363.421 0 1294251.18 2144791.812 1147432.529 620266.8488 777946.9609 0 574391.2494 138370.1791 691602.6847 1215061.32 0 0 0 1365723.231 1818728.619 2265243.66 466843.4021 1242013.965 0 336052.6751 1099723.389 3587209.438 0 0 0 0 0 0 1736789.277 1694283.353 3879812.549 691672.1955 1096777.61 0 0 882699.1853 793922.785 803146.0794 408164.8581 1189233.474 556785.5195 1077009.673 915764.9407 1389377.966 640280.3036 715924.5269 448933.8204 1009039.035 1437246.211 1737333.958 507606.9583 0 574777.2005 1195678.657 852769.7248 0 1127787.666 1986160.39 1017169.341 0 2001356.73 0 0 1021983.657 1248534.113 961120.6134 1444198.896 2929335.494 1290973.237 1343888.844 0 0 0 0 0 0 1135508.309 1059405.163 0 2423348.717 0 699877.4341 894130.8141 2355311.538 0 0 624476.6629 800455.5422 1925386.344 577601.2551 804484.07 0 0 0 1875310.554 534333.3148 1129107.14 1097085.093 0 0 603184.4625 382717.6011 582908.3559 0 0 0 935482.2113 783506.1964 0 1445863.938 0 636334.6025 1102014.678 2436823.455 1402845.717 1461732.583 2595660.585 1047230.264 0 0 0 0 0 0 1048175.714 713735.6926 536920.1229 0 0 873235.6794 755117.4763 1020902.058 0 0 0 0 538729.8882 289805.9548 0 0 0 989531.0255 2488749.235 944958.3068 901518.6397 2652241.241 1280322.381 0 342202.3395 0 0 2850460.574 1496821.404 1005388.292 3959686.977 1106167.69 404235.4284 0 1453264.068 0 864825.0708 1397906.475 1521302.485 0 0 0 0 C01118;C03776 O-Succinyl-L-homoserine;O4-Succinyl-L-homoserine;O-Succinylhomoserine;N-Acetyl-D-mannosaminolactone M+H;M+H Multiple NA;NA 220.0796 33.5 3;3 220.0861_91.2 1491315.9 0 0 0 386658.356 394059.1071 109671.6057 0 0 117096.0068 227928.6313 0 0 899342.3888 318726.7757 374284.3542 0 0 563172.0129 248099.9435 373895.819 1666737.435 0 0 807316.1354 642522.3052 74749.04761 421051.7461 746910.7354 174035.8416 179347.7936 175723.4359 0 0 832823.4718 0 964111.2081 293871.5026 0 450338.8544 764208.5763 0 1032727.371 594256.9412 1093849.871 1205595.131 0 88490.52437 0 384346.3378 387660.0695 5113394.601 363449.2755 350097.5421 392167.9056 344166.0644 331775.8729 327997.0162 379188.2722 0 333760.3115 424564.2371 700353.6531 599646.1583 415732.9133 357629.1631 0 347096.9189 545507.1256 0 348891.9042 370393.4399 377406.4276 371647.3865 449995.417 529549.558 858255.4464 341167.7101 486981.1705 504772.0111 490101.0056 523144.447 656426.004 535289.6916 586587.1133 0 444290.4514 377729.7462 432747.0331 593482.4963 380372.8282 336242.8687 644009.4365 626238.0707 481564.9227 460611.516 438261.1273 253213.3945 660131.7331 536426.6473 46521.87267 0 665754.932 0 0 165398.0634 537488.7031 707398.9131 1279358.689 0 295412.0048 157946.5822 1561856.58 681499.4006 0 0 0 183506.7252 230549.6934 2710011.332 0 0 0 389228.9685 0 549277.1155 780871.201 0 0 0 1078379.074 0 0 195191.7805 1307818.529 199300.8378 347479.5957 498851.8455 1449128.105 533626.2381 1028966.622 1037385.754 629632.0133 764561.9303 443563.0923 417676.7066 834062.3601 590104.764 0 0 459151.4662 0 0 0 226722.4768 358296.8932 774976.2396 0 0 0 1719240.054 1247481.375 816320.4002 167509.7805 0 0 0 0 0 1034748.687 50049.02517 0 0 445791.9985 359383.7736 712713.0366 59020.43012 0 0 161520.7975 218369.4052 0 482922.3315 1987541.665 842602.3552 818873.5787 837988.6844 0 740387.3249 342847.5329 3365805.279 C02938 3-Indoleacetonitrile;Indol-3-ylacetonitrile;Indole-3-acetonitrile;(Indol-3-yl)acetonitrile M+ACN+Na Unique InChIKey=DMCPFOBLJMLSNX-UHFFFAOYSA-N 220.0861 91.2 4 220.0929_81.1 0 2963007.143 2837051.827 2801120.524 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2360833.097 2226230.451 2490679.572 1615910.515 1513965.723 1517421.908 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1305595.403 1270964.714 1446004.782 1893253.288 1690530.37 1586331.242 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1333350.206 1165419.221 1587250.832 1655665.475 1939612.31 1772610.762 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1502662.633 1543682.436 1474952.858 0 C04673 1D-1-Guanidino-1-deoxy-3-dehydro-scyllo-inositol;Amidino-3-keto-scyllo-inosamine M+H Unique NA 220.0929 81.1 3 220.1008_42.7 0 0 0 0 93476.08438 0 0 1471146.589 3095420.933 0 784890.6707 9737659.361 42394475.79 1028727.071 1020948.389 2519688.707 7003194.477 1646296.897 1312866.331 1210762.831 946797.9364 0 5739819.704 3616812.841 0 2048411.501 2000988.129 884987.0267 2274089.808 0 967613.584 2309914.877 2292492.547 3855987.738 0 2360868.723 8927109.533 3165370.418 1155119.297 1173344.371 0 3161348.371 1505935.108 653706.8589 956893.6772 2316957.91 0 0 0 0 0 0 979188.567 860795.1509 0 770787.0934 1580288.181 660531.6829 0 16549285.75 0 1210302.708 0 0 965382.8477 0 0 4502011.164 3110142.43 4777746.455 0 1697240.676 0 3010279.686 4919780.963 2530696.844 1780827.21 1685821.226 0 2095994.386 2903513.984 968852.844 3720198.768 4746828.684 0 39321244.27 1534842.339 573718.6581 857009.3745 3070827.618 980917.3929 2235743.969 2021334.512 2609931.745 0 0 0 0 0 0 870100.5938 0 401471.3503 2061270.992 31527040.62 0 243035.1117 0 0 4731629.002 5972149.534 0 548028.3376 706600.39 1227538.62 2075972.746 0 320571.9561 1084121.747 1766617.794 0 0 1459474.183 4396546.069 14234229.38 1914841.619 497075.707 260483.2633 14293963.21 11477147.31 371521.022 5247241.976 22277645.99 0 6573028.085 0 0 478372.971 0 0 391737.6719 0 0 0 0 0 0 0 0 0 0 0 0 0 2152200.515 358270.4483 0 4681626.945 12024880.72 17092794.6 0 0 6463290.383 0 0 4876998.364 0 0 0 0 3622009.557 0 0 6530496.457 1184236.69 4884270.11 1870511.116 4037598.394 0 528562.7322 11706199.53 122195.0708 0 0 0 3744694.794 3045946.192 0 0 0 0 C03738 gamma-L-Glutamyl-D-alanine;L-gamma-Glutamyl-D-alanine M_[+2] Unique NA 220.1008 42.7 2 220.1179_33.7 1629807.155 1664691.42 1392480.792 884494.05 11073779.8 10742767.46 1431446.053 2604297.637 2850956.897 3603929.72 3315576.93 6392619.869 4587501.594 1098924.194 5490848.002 6984432.394 3105279.554 2773129.922 1968878.8 1933366.02 2390696.599 5435178.927 1178327.916 2069577.333 10252850.26 10695325.4 3369250.655 1983671.549 4326786.555 0 3321171.368 1345233.31 3633324.811 2590487.964 3290632.117 0 2659867.337 2709032.631 2381369.959 7094433.52 4416534.835 4968522.322 8808219.897 2791611.443 9601053.336 10747623.58 0 1270259.009 1329779.166 2859733.296 0 0 4590242.993 4584063.597 5110021.993 1885792.28 351403.3661 2707562.611 9670809.664 6154630.05 2091242.945 4154337.355 5389176.337 4132226.322 2537092.679 2283643.3 4700176.214 4902964.812 5031554.284 7900717.191 3103569.581 3938700.843 3861443.292 4047490.669 2244186.669 2864505.76 4269888.464 2411390.158 2436048.005 3057249.766 4136250.343 5843540.748 3334846.787 3547983.571 3167251.156 9250215.476 4577256.635 1923097.05 1198081.025 1915150.206 5705865.254 3027706.311 11508814.35 11632634.87 0 2767050.448 3024367.484 1913439.766 1232704.363 2469718.795 3313880.379 3099866.704 3854254.814 4058774.919 3552917.288 2991937.489 2608387.732 2586277.407 3687020.481 7715085.263 4543150.429 3226761.297 2525013.22 2001971.78 0 2679870.701 3622203.383 2716180.085 4017682.437 3591459.466 3116359.91 3169616.61 2699318.504 3421336.607 22549308.14 2830180.266 2966094.392 4417175.067 4699153.671 5859017.02 3553817.38 3102123.619 0 3906021.892 5615277.504 2939098.192 2774471.321 2686769.657 3138806.359 2891280.061 5996170.247 6078562.339 0 1540180.106 0 0 0 0 4033399.97 3889443.369 3508392.163 1835109.78 1967657.425 4357332.669 5337187.564 7389314.434 0 0 4109433.107 4520380.408 3940822.767 7693775.423 0 0 0 3232298.28 4095376.536 3706302.047 3859067.65 3581684.59 4247558.993 1689668.504 3368679.942 4100753.692 5940708.554 3444279.63 4516790.672 2371666.556 2848085.574 1907819.061 1904044.625 3800244.391 3088883.864 4839402.17 1891095.509 11171464.6 11267122.87 0 0 0 5397672.007 C00864;C00864;C00864 Pantothenate;Pantothenic acid;(R)-Pantothenate;cis-Zeatin;(Z)-2-Methyl-4-(1H-purin-6-ylamino)but-2-en-1-ol;Zeatin;N6-(4-Hydroxyisopentenyl)adenine;(E)-2-Methyl-4-(1H-purin-6-ylamino)but-2-en-1-ol;trans-Zeatin M+H;M+H;M+H Multiple InChIKey=GHOKWGTUZJEAQD-UHFFFAOYSA-N;InChIKey=GHOKWGTUZJEAQD-UHFFFAOYSA-N;InChIKey=GHOKWGTUZJEAQD-UHFFFAOYSA-N 220.1179 33.7 1;1;1 220.1274_26.2 1307529.013 1130367.176 0 0 0 0 1117923.511 2599663.243 3045436.23 3566652.121 0 6234206.186 0 0 5543516.567 0 0 0 1781730.459 2075012.581 2632935.305 0 0 1997874.643 0 0 2592024.845 0 4574577.167 0 0 1648650.743 0 0 0 0 0 0 0 5478185.277 4331733.113 4160691.755 8469038.826 0 0 0 0 684998.0129 0 0 17801.89827 47750.94084 0 0 0 0 0 0 31169.79148 4458583.625 0 0 4326972.097 0 3487298.65 3234941.645 0 5073341.321 0 6997678.181 0 4532708.001 0 0 0 0 0 0 0 0 0 4895155.987 0 3632778.779 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2731375.098 0 4898219.702 0 2164168.42 0 0 0 0 0 0 0 0 2669503.126 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2423282.127 0 0 0 0 0 0 0 0 0 0 0 0 2512475.493 0 0 0 0 0 52423.57648 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3027869.797 0 0 0 0 3001760.771 0 0 2766735.938 0 0 0 0 0 0 0 0 0 0 C01854;C06658;C08271;C14880;C17574 Streptamine;Proclavaminic acid;Proclavaminate;Coprine;N(5)-(1-Hydroxycyclopropyl)-L-glutamine;16alpha17-Dihydroxypregn-4-ene-320-dione cyclic acetal with 2-furyl methyl ketone;2-epi-Streptamine M+ACN+H;M+NH4;M+NH4;M+2H;M+ACN+H Multiple NA;NA;InChIKey=OEEZRBUCLFMTLD-UHFFFAOYSA-N;NA;NA 220.1274 26.2 4;4;4;4;4 220.1333_19.2 0 0 0 0 3349881.566 3204340.675 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2841835.865 2249789.517 0 0 0 56339.63884 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3109003.886 2720767.828 0 0 0 0 0 0 2481516.988 2480151.985 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3169518.226 2584093.861 0 3341836.336 0 0 0 0 0 0 0 0 0 0 0 826849.2185 0 0 0 0 3318047.245 3473058.333 0 32576.98325 0 355422.1264 351871.002 379187.8512 2256993.017 2108358.32 0 372031.435 0 0 0 0 0 0 320367.7304 0 0 0 0 0 0 0 0 0 2214678.132 1823608.735 1507310.236 336752.2583 0 0 0 0 0 7223557.945 316885.0714 0 0 919202.9269 0 0 0 0 0 1156642.268 2123976.118 2319504.08 362138.3297 343569.6472 368115.987 85554.92657 290987.5063 52410.86462 1891228.617 3083497.99 0 132275.0023 1139934.137 2944959.577 0 0 0 0 0 0 0 0 0 0 0 0 0 2461880.491 2494853.995 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3178274.466 3072006.115 95260.48969 77466.41619 52764.53404 1178400.772 C10857 Darlingine M+H Unique NA 220.1333 19.2 3 220.15_281 421188.1868 1220597.587 338086.3195 0 363750.4581 403769.0929 1039972.2 703238.2094 655910.9384 644374.5004 662940.0419 625049.5964 723087.3671 791736.0185 959708.9144 822722.8385 743564.9537 1100774.193 982671.3802 1004320.614 775692.7657 841338.5192 875566.9829 1068973.715 842429.3721 903563.6346 836967.0543 962621.9254 1294893.266 876965.1659 1129825.067 810850.2339 964026.3433 1081309.523 1238735.776 1023141.528 1335217.672 1038841.86 1121081.618 1103736.304 783900.5307 973057.3788 618644.7651 951389.7 689378.2211 734859.4334 511786.7775 785058.1493 666258.8429 390069.1787 791503.0862 502135.5173 1090208.997 720032.3747 1032812.34 1195879.399 1011847.858 883823.4942 693878.8628 1094651.509 1008076.173 976018.3041 771290.1138 1114557.972 620445.9932 740640.0245 605628.3315 649296.9525 867568.1088 929552.0068 732693.2429 895419.69 526876.2587 586279.5737 782165.9922 966301.9205 974949.8887 930874.1137 711155.2524 710787.1918 1160534.77 1483305.188 783087.5993 883803.1157 981829.0866 858067.1551 805687.351 981317.1289 1068084.605 1068285.478 1015632.02 1045175.017 603414.1456 542800.1816 608587.7882 626424.7944 897909.6095 545553.8908 369293.3707 759412.2345 619662.918 332974.5775 976913.7263 953078.6079 746155.0854 617375.8413 447414.6518 1207795.019 1083605.26 859764.5757 753399.9863 1129796.007 1023376.224 702406.6468 873701.2936 1258318.448 822999.6358 895024.3455 925177.9587 855230.2842 599088.81 771943.4371 900246.2548 1003892.952 643036.1749 1132660.698 1002478.238 1001223.738 929734.0976 1097142.592 1023161.966 840732.4334 1312513.389 709814.8281 1096739.757 995402.3669 1055837.228 1013554.864 706779.1909 1097182.454 733766.0826 669759.3648 521483.8172 795481.1243 991548.0275 649220.9011 693020.9734 732001.8064 837817.2268 724688.074 1056100.162 1131341.46 995449.5907 856946.2088 1041401.941 985624.0165 719674.9356 938957.6414 840761.7695 1036007.469 996283.0161 833143.5817 1294504.026 1007563.173 733964.608 850180.8363 1123122.526 511253.6327 887864.2471 1120450.802 923982.5192 875062.494 835984.0312 914310.3633 639361.9898 612409.3552 464034.8157 1049876.006 907779.0301 774767.0706 904357.5641 666533.6963 678781.6467 880191.2914 776011.0855 592696.6353 805784.0994 579364.2114 694012.5795 1029757.119 728208.1904 - - - - - 220.15 281 4 220.1697_11.6 0 0 0 0 0 0 0 0 0 0 0 0 0 592193.163 482574.4663 768109.1593 0 554609.5817 0 0 0 438825.3445 0 370987.6454 0 0 0 0 0 0 0 523209.2805 0 0 6313954.971 0 0 0 586579.5252 0 0 0 0 0 0 0 0 0 0 0 0 0 428619.1845 0 0 0 0 0 11251628 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280253.0666 0 0 441140.0771 403129.0969 508351.9604 0 878934.9754 0 294681.0389 412694.6377 0 0 0 0 0 0 0 0 0 0 0 312866.2359 0 0 980426.3718 1156488.55 0 892922.9375 0 0 0 0 0 0 1075555.693 0 1023916.319 0 0 1040292.55 0 1558704.712 0 0 0 0 0 0 0 0 0 846808.71 0 0 0 0 1088581.056 0 0 0 0 0 0 0 0 0 0 0 1115943.92 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9399941.389 9293017.503 13019673.18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5910.596201 0 C09949;C10171 Fabianine;(-)-Sedamine M+H;M+H Multiple NA;NA 220.1697 11.6 3;3 220.1778_12.9 106935.5547 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1139367.603 0 0 0 0 0 0 4957421.016 0 0 451945.102 0 0 20706019.31 0 0 0 0 0 0 0 0 0 0 0 0 0 0 539286.7845 601460.7432 0 486155.5894 0 0 7890245.567 518812.291 3906294.606 0 0 121092.0299 657816.0181 913739.5838 784536.3715 0 0 0 413595.9414 0 0 0 0 445119.9832 0 630591.1901 1018315.217 366607.425 0 204847.3545 0 0 614362.3521 0 0 0 0 0 0 0 0 0 0 0 389512.5415 233977.1402 564219.8446 708428.185 520629.5789 0 651149.319 1083449.665 0 0 0 0 0 600245.553 0 1196669.629 811885.2863 0 961955.9798 0 739523.5355 0 0 1755900.77 0 0 414494.3534 1134541.029 816630.2237 585473.1753 0 0 248910.5932 0 0 1289082.379 742708.1744 824907.1799 0 0 0 811308.9074 0 0 0 0 961774.8507 1887846.903 633923.9348 0 0 0 0 0 0 0 0 0 0 0 0 0 12846395.99 14749414.92 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 220.1778 12.9 4 220.5572_86.5 0 0 0 0 192683.9678 130813.6378 109445.2369 182773.1514 452186.5783 237673.2456 215579.186 1240600.923 929615.6603 364479.276 257864.9448 415715.6736 419076.9797 177420.0979 97598.41776 202656.5924 577789.6973 110693.5265 437329.9378 362756.4722 214269.0883 233780.1157 201229.1375 1365898.913 462700.6107 401705.7655 0 63526.09891 912563.6576 1180833.243 0 1016837.495 1974892.861 379517.4289 305527.2286 318893.8236 0 861529.7012 242427.3862 266439.845 225408.6347 238392.2541 0 0 0 0 0 0 1365990.883 130835.1063 400209.4393 250598.5803 221268.0347 0 286019.936 1100182.708 580474.7555 403817.4472 297800.4016 327805.6624 287316.6276 0 203798.2537 269205.1356 808873.1564 640656.4226 323942.8074 443374.1978 125594.5803 117410.8943 1155730.174 447240.115 329547.7409 556288.4452 429501.1964 529969.4498 226322.4441 234034.544 1369229.04 891255.7768 154305.361 911844.2866 330811.7686 0 435419.8401 0 381402.4769 199191.6129 231304.0401 223541.9235 0 0 0 0 0 0 95473.14487 88704.29763 858700.7454 663149.7429 879138.5665 152761.5342 114807.6534 0 245531.9668 1489594.18 426228.0583 0 704086.9554 297454.7115 249239.104 0 0 0 364887.3485 351256.5908 90603.42477 83385.89238 501548.0708 514215.2878 0 0 229944.9347 468678.6986 1065336.182 0 251881.6755 651874.936 721629.5541 0 1164850.515 178087.1219 270207.704 0 205313.7829 0 210655.0116 185849.2335 0 0 0 0 0 0 148748.2399 167675.9974 457677.7882 351378.2888 0 225153.4424 279924.1748 397348.3325 0 0 448964.9728 713566.8275 253058.7036 0 0 0 0 505810.7448 308853.4676 155592.4781 160257.778 257559.4747 506188.8138 467165.0375 317590.8555 503180.6876 448831.4267 752722.0132 248385.2575 380187.9243 0 406271.6165 1331195.424 578176.1773 236049.4696 942050.3351 0 265620.0509 302386.8978 0 0 0 0 - - - - - 220.5572 86.5 4 220.5682_106.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1071797.9 1379780.509 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1670572.643 0 0 1108298.85 413252.7889 0 0 0 0 0 0 0 0 984448.4002 0 125149.3932 0 0 0 0 0 399013.5581 0 3215338.437 244960.8722 0 0 0 0 350928.9313 188292.3186 0 0 367665.38 2957698.222 2108094.729 2854210.906 1913964.671 767446.6245 4853466.121 3054201.303 4213702.817 380229.529 2020908.721 0 3877900.056 237443.4805 400276.7859 281284.6028 792976.6588 810582.2908 1697731.645 1540713.407 0 0 0 0 0 0 0 0 876189.2027 0 0 0 353682.3472 1940124.991 370021.9386 983944.5766 0 703021.588 3205646.57 4699820.635 3950813.861 1859451.474 597823.5223 1857716.37 0 0 0 3063736.539 3250673.983 690210.6813 0 1952489.195 3956531.663 5072163.196 2701229.841 139625.686 4441223.06 1541733.135 2624311.067 1260941.179 315924.8256 0 1442841.165 1301312.862 842498.5755 0 0 0 0 - - - - - 220.5682 106.2 4 220.6646_115.1 0 393777.2413 427646.9581 563148.814 1683978.398 1975276.898 1160801.904 2737735.962 2162591.987 4286658.458 2433409.565 1204267.286 4034592.214 2429769.693 2342885.894 4231201.397 3240385.311 1458047.298 2262324.966 1893381.886 2480078.529 4554224.993 2372483.18 1674767.113 2204714.387 3148854.588 2934805.413 3342080.73 2160131.211 2909097.908 1375952.31 3354473.35 5319007.396 3637546.605 3898637.011 2499989.43 4218666.149 3735174.514 2968411.378 3205507.553 1678166.716 3978583.92 2458151.299 3341799.428 2839871.874 2941824.371 800573.0098 834106.5483 1110272.08 495804.5652 345111.8242 287635.5908 1039508.26 702328.1927 3713015.234 1946418.576 2320213.615 2778277.517 2798431.587 2999533.231 1404625.495 1666629.559 3215828.321 2210376.988 2126275.92 1659616.539 1954880.278 2736257.14 2695982.728 2637502.022 2437923.382 2775188.061 607633.8457 627390.0146 2640195.863 4767377.334 2633175.411 1999329.8 2559316.599 3387043.878 2541021.118 2661178.324 3984368.847 4899489.889 3468434.24 5357317.679 4323571.582 3904165.33 3363183.489 5578392.165 2798990.136 4346776.233 2217546.939 2399082.789 271558.8704 229723.1518 594965.0173 544689.7833 373917.7517 362285.5625 637886.7066 607109.9687 2574468.98 2194566.443 3886402.564 3123588.009 3221971.051 3130155.405 2647641.493 2595774.713 3370066.429 2373218.758 3968907.658 2904101.047 2224798.035 2584204.666 3094713.363 2973055.749 3363741.521 3453619.894 676290.5544 609408.2615 3288863.208 3213722.843 5261864.708 4442233.988 2126777.656 2080881.176 4252735.638 4602954.359 4114408.004 3767347.38 4142863.104 2178388.303 3733377.199 3093363.65 2900694.05 3618439.051 2539940.008 3645642.42 1990322.851 1881641.879 458888.8254 387152.8275 599076.7942 536431.9128 539828.829 494333.8831 628086.3375 655107.9399 3909487.572 1895415.907 1949217.328 1821253.885 3269130.817 3674271.649 3073554.041 2472697.63 3135691.413 2836377.728 3703294.686 3234627.343 3538064.789 3750761.59 2802401.85 4111120.888 3097094.028 645300.3893 649398.0313 3737364.218 3023133.119 3107233.286 1781039.755 3919495.863 4383634.234 4699248.938 4082400.828 3727044.369 2663530.142 3639323.039 2628921.819 4005647.462 3469724.985 2637951.408 2961569.61 1394152.497 1510881.566 470545.3957 465444.7977 714464.05 502901.5445 - - - - - 220.6646 115.1 4 220.8993_51.7 2604395.676 3809681.759 3310463.092 9561828.145 1252644.616 1077102.253 1698648.082 2009111.175 1761504.428 1887611.205 1716679.938 1515780.199 1295361.459 1564069.55 1804632.938 1398570.138 1826282.314 1769303.795 2300930.058 1557485.028 1361529.577 1389700.009 1416083.55 1866494.852 1007631.797 1316341.019 1668209.196 1698161.372 1685986.332 1282128.95 1711637.45 1837771.672 1407713.425 1664011.483 1672008.536 5228684.563 854105.0226 1720468.128 1815110.711 2022073.527 1737121.329 3296578.778 1329004.055 1511385.229 1271682.052 931747.0609 7343187.389 7098015.05 8566735.174 3523189.582 1737297.696 2281175.759 1699605.877 1511098.464 1963178.27 1845258.314 1841441.822 1926250.342 1829960.333 1594329.402 1718308.02 1769591.292 2002562.388 1816582.159 2212421.403 1772495.679 1875540.655 1777965.341 6348732.31 1935254.89 2018128.93 1951166.177 1471455.862 1439836.044 1833226.954 1990750.976 2045875.047 1524505.243 1654394.903 8301910.137 1839929.75 1908631.934 1533112.581 1760501.076 1956117.39 1779164.387 1823404.564 1895137.709 1831033.397 1744583.86 1912347.641 2050808.77 1584999.081 1661001.954 1806973.938 8986641.787 9778219.787 8365629.414 11132707.24 3106220.032 1477712.901 1459710.38 1965152.533 1772224.811 1693625.603 1859135.076 1821676.398 1951171.674 1612652.583 1428629.442 2087603.319 1710354.407 1839523.889 1713458.754 1605528.289 1796141.981 1832594.957 2003018.525 1966066.417 1997224.584 1395168.687 1371396.251 3557859.707 1703059.35 1768145.94 1882141.794 2055823.31 1657579.656 4734191.989 1618143.041 1702198.382 1738759.193 1675674.567 1628723.219 1489827.662 1857162.573 1883653.207 4056263.377 2598485.587 1844180.552 1691498.068 1609229.593 1770680.218 6420074.184 2835028.336 8514991.426 3223212.948 3152143.54 1106944.459 1077956.514 1852672.644 6760483.205 1595148.367 2434736.976 8730949.042 1772181.51 2253361.929 1328092.888 1423143.907 1619184.148 1743938.682 3413375.974 1239116.064 3163380.138 1143096.053 1581043.81 5766969.532 1040462.802 1039732.08 1898094.44 1760400.565 1708264.387 1152452.624 1695463.31 1722661.763 3936650.735 2004125.604 1514708.372 588863.5425 1588594.979 1535278.055 2772342.516 1722016.274 3202511.818 1509026.244 1351373.325 1457373.805 1738540.66 2471263.211 1902561.351 1272760.324 - - - - - 220.8993 51.7 4 220.9097_69.5 2160082.496 0 0 0 2194711.326 1954680.446 1613376.263 866524.2061 1845431.064 1081203.484 1262236.326 1343041.698 1891747.237 2229317.765 419672.2643 1835652.843 1855605.788 1658812.666 1094188.246 2520822.15 1167476.238 1648374.54 1233244.364 1992067.069 1752329.446 1588093.855 1301128.104 469082.7126 1795941.626 2983549.436 1889718.387 2209820.409 1865087.332 1322921.443 2074981.523 2194637.934 959112.0811 1660476.111 2213382.713 1610931.319 993527.2661 2380495.358 1304275.868 1202630.94 1513370.368 2422250.351 4666329.33 3098785.697 0 4933401.139 3080457.563 0 1426297.381 1456812.041 1901521.279 2206592.688 1262659.508 2397457.215 2149199.996 285213.7445 1794368.963 2614965.611 2373374.596 3389277.447 1695233.32 2461627.478 847549.7055 2127769.533 1998967.11 1052798.695 1826567.963 1431336.119 1634124.042 2104977.892 766640.0458 2222039.203 2346269.543 0 939478.7201 1595966.795 981647.6349 1499325.058 1828284.19 2830894.375 1925481.82 1097784.677 1344806.603 1974487.323 1376807.137 1881744.695 1961792.91 2235516.293 2357451.669 1873723.739 3460413.753 0 0 5305072.452 2703653.965 2277777.039 1165538.392 922639.3942 2326866.65 2485642.033 2089974.033 1514611.403 1761689.964 3109593.635 1607353.893 3595754.68 2227213.372 251205.9694 2350224.367 270728.7414 1293639.787 1395539.082 1183372.794 923844.2707 931201.6902 1345242.022 1571223.027 2158202.793 1527874.047 1344536.927 1185316.627 1105874.071 1437147.399 1978420.724 1144296.817 1653389.093 1681354.145 2085655.165 2700841.301 724416.4129 1363594.637 1715043.968 335651.4849 2377243.006 308734.0026 2673097.85 2393363.32 1717542.447 3821241.047 2271438.043 3597705.157 0 2422247.213 839369.8044 1326853.455 680745.2563 1356209.037 1467713.939 1259164.403 938981.1629 1077336.842 1594231.293 1914416.642 3627636.239 1511333.236 1201211.158 1976835.627 2077905.371 4942151.433 3276001.104 4009499.034 1505589.531 1245127.766 1634518.129 1917964.64 1731086.024 1557205.443 1917078.665 1490668.656 460327.1177 1992775.499 1826967.722 1641551.338 1956684.019 1105997.54 629446.7573 849680.5037 1350337.027 1157498.796 488340.8308 1973714.858 1977780.916 1429854.478 3692514.986 1842621.7 3240942.518 4408879.83 - - - - - 220.9097 69.5 4 220.9241_70.9 814149.4171 0 0 0 555012.0803 1138672.629 726988.6418 996009.1683 2638203.375 1333994.966 821705.5588 1792320.503 1051327.737 1013909.086 936715.0294 2489330.531 883209.0992 473837.7481 747985.3098 549042.1078 906547.5212 772710.196 650714.2869 1061010.928 765200.2306 1262551.177 1533014.932 2077401.838 960359.6265 8006888.077 1478857.534 838559.0106 817078.5212 612650.6386 1021494.639 2586162.879 2283076.186 844176.0436 743326.8019 1217385.208 980169.8294 641045.5079 664787.7516 1303579.517 859068.0339 1081618.48 0 728452.7527 0 0 0 0 548379.903 822534.4632 710766.4917 514579.9087 728876.1903 955568.8873 1288966.793 1172287.419 2735294.336 1463487.406 1672471.819 1179521.429 1445731.674 1176051.04 3039423.587 704652.7424 1355017.585 489887.1944 629248.4118 1033999.963 988259.0594 376715.2194 538746.8928 1869553.283 1209765.627 1341071.499 434758.59 974277.8615 965741.3879 1272336.541 685667.1431 1049730.59 1483732.291 973357.8335 1479386.95 537985.8176 629838.6721 604487.8461 959740.0918 574395.0091 547496.885 864609.015 6625576.646 0 0 0 0 0 338796.1205 293219.6985 3680040.121 371989.6135 1948914.991 626707.6774 1168478.809 2388496.103 1703780.89 0 1972750.879 631886.2531 2076199.445 727845.0174 1490282.23 313101.9598 104587.4465 1477853.077 358325.7412 1081474.02 323108.8533 690702.9021 540889.4764 592744.8082 772812.4194 883982.3861 1244035.643 636019.7734 1009982.322 504350.4243 1312140.085 327573.5699 1016116.363 1151996.671 1807866.116 275871.4461 1516749.341 1133931.7 3239377.498 2015283.869 1580312.819 1220920.525 4481889.692 5971257.255 0 0 10440341.99 2607958.07 697313.5159 298768.4378 719451.0259 470464.8874 610711.3891 904187.4845 720575.1388 779454.1402 756089.4175 2424153.878 991097.4131 3566675.714 989635.0428 1300362.015 926456.8026 944657.7955 0 894923.4762 1969654.789 391914.2847 671652.1379 967747.1693 817376.9113 996003.7677 403395.3143 1055563.028 1246151.465 923834.3717 741638.9624 638828.1911 707541.8698 1086210.894 1452343.177 1013205.216 507315.4699 964149.6585 1031833.587 566228.9212 644124.9771 2189426.349 6223579.577 0 6129208.389 C13964 Fosfomycin calcium;Calcium phosphomycin M+2Na-H Unique NA 220.9241 70.9 4 220.9347_18 2053452.025 1175156.365 1171154.477 1430159.414 1395962.074 1285116.719 1258527.256 1210009.616 1238450.744 1273422.895 1229993.143 1198328.641 1240033.686 1243846.117 1231007.933 1154635.827 1175348.217 1221982.18 1226458.145 1184042.965 1280027.524 1235747.613 1279310.42 1245157.505 1349949.615 1402507.253 1287114.287 1261908.947 1251467.932 1259344.75 1225176.374 1283664.654 1330922.517 1248053.141 1326219.858 1347584.457 1328389.462 1298231.03 1259295.318 1229839.835 1202111.674 1184093.922 1159298.2 1196805.367 1334511.739 1316458.709 1383240.394 1446367.964 1416116.982 1815779.525 1550854.923 1674722.977 1536936.7 1221157.094 1202880.321 1205431.416 1452566.306 1342275.641 1410636.6 1593991.956 1421737.366 1550961.468 1419138.979 1492776.077 1074406.925 958176.3905 1212125.253 1156085.433 1244710.55 1203934.353 1137813.009 1167612.923 1351321.617 1421522.646 1211853.998 1134790.074 1080778.41 1077349.952 1214442.601 1046996.115 1034328.705 1102416.235 1078016.944 1199948.71 1172415.59 1334887.089 1259118.553 1313865.158 1264596.91 1282504.582 1281551.658 1274383.263 1241683.266 1241335.909 1293716.242 1491132.787 1506892.169 1843929.761 1455878.245 1438764.877 1406008.049 1410175.921 1193953.943 1203773.536 1333072.115 1313901.481 1374131.348 1312544.316 1258840.842 1226036.129 1243373.771 1126397.569 1130563.016 1144715.959 1258177.717 1253547.961 1391068.933 1348087.605 1328218.084 1368123.818 1236686.144 1759333.969 1426886.807 1531455.165 1357821.731 1084887.362 1240393.343 1035451.168 1152810.455 1241089.201 1091213.12 1182652.319 1229791.214 1216934.215 1256059.837 1199706.285 1256675.683 1158974.978 1170376.616 1299887.346 1395673.837 1086139.663 1429820.562 1491786.435 1208794.257 1342476.378 1206988.477 1274699.169 1338292.599 1318695.529 1162112.38 1152699.987 1370801.904 1295821.024 1262507.71 1209709.894 1318844.938 1198240.918 1205448.683 1268237.764 1371051.942 1225205.054 1268370.116 1130741.718 1130180.583 1242218.517 1263401.773 1319297.598 1300683.621 1759092.01 1305964.767 1248292.415 1363858.163 1329933.912 1333015.547 1277857.554 1312186.709 1224024.113 1942432.921 1323537.66 1281491.455 1316674.08 1265754.786 1224072.892 1256176.611 1439440.429 1431210.342 1355720.518 1426429.953 1430914.936 1266589.495 C02535 Dimethyl selenide 2M+H Unique InChIKey=RVIXKDRPFPUUOO-UHFFFAOYSA-N 220.9347 18 4 221.0118_245.3 2031179.822 881629.2073 2023820.323 0 1235993.705 1170623.92 1554255.358 1319582.838 2577597.547 0 775514.1265 0 1249561.216 1065686.103 0 0 107768.382 1465370.998 1174913.981 0 495057.5166 0 0 2646089.517 1510033.402 0 0 0 0 0 0 0 1416730.989 0 780454.8782 0 0 522824.7527 1029686.068 0 673757.0512 0 0 0 0 0 0 1628685.348 0 0 0 0 721593.0043 489577.6421 913559.5371 0 0 460526.1883 645196.1472 0 0 2305788.386 2226568.267 2319843.085 0 664208.7924 151570.0167 2119317.789 0 2387186.302 0 1962494.425 0 0 0 0 0 0 0 0 0 0 0 0 571139.2939 1266493.439 0 0 0 0 0 0 0 0 0 0 1328557.505 0 0 0 0 0 1315935.663 0 378697.1279 678104.6591 1355478.967 1871561.549 0 0 0 0 424685.7036 0 0 0 0 0 1194374.273 0 0 0 0 0 1128226.719 0 0 725350.1508 0 0 0 0 0 0 2855921.836 0 0 1021068.795 0 360712.5973 0 1210586.273 0 0 0 0 0 0 0 1367581.727 2225914.677 0 0 1192744.714 0 0 0 481311.9358 0 0 0 0 0 0 0 0 0 319429.7428 0 0 0 0 0 0 0 0 0 0 1116058.885 0 0 0 1546883.926 0 672941.0562 0 0 0 0 2506021.534 0 - - - - - 221.0118 245.3 4 221.018_115.4 244537.8212 2432096.75 1898065.58 2963398.604 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1742708.876 3674125.504 4303509.659 3538486.53 3343639.355 2962415.002 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108302.0011 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1362641.433 1717911.95 1340164.139 1984279.51 1912440.668 1931802.117 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 496398.9567 453673.018 695423.6678 1321982.047 1661786.173 1866404.741 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1308687.053 1479546.3 1418880.873 0 C01173;C03081;C09268;C15189;C18653;C19317 138-Naphthalenertriol;138-Trihydroxynaphthalene;4-Methylumbelliferone;Hymecromone;Herniarin;7-Methoxycoumarin;3-(4-Chlorophenyl)-2H-1-benzopyran-2-one;3-(p-Chlorophenyl)coumarin;DNOC;46-Dinitro-o-cresol;24-Dinitro-6-methylphenol;Allyl isothiocyanate;Mustard oil M+2Na-H;M+2Na-H;M+2Na-H;M+H-2H2O;M+Na;2M+Na Multiple NA;InChIKey=HSHNITRMYYLLCV-UHFFFAOYSA-N;InChIKey=LIIALPBMIOVAHH-UHFFFAOYSA-N;NA;NA;InChIKey=ZOJBYZNEUISWFT-UHFFFAOYSA-N 221.018 115.4 4;4;4;4;4;4 221.0246_57.3 5287129.747 8282487.006 16405546.21 16644359.48 11643978.88 10920104.28 7223992.119 8326327.146 9189943.226 12466796.04 13337739.18 14805217.57 10639274.31 10270771.86 8074090.69 11815050.1 7976884.255 5860380.033 10000495.84 12247687.23 12903502.18 8507415.171 9551491.847 9716201.99 10301822.14 10509450.5 5507064.286 15904133.59 8314066.374 8526634.883 7747335.964 10868302.66 6529603.663 6196510.169 11196970.57 12987192.72 9788174.274 8892492.468 8525134.699 8764782.293 6519201.259 7863915.812 10052073.63 9566499.866 10573645.36 10718084.35 16567495.67 16057315.45 8469372.355 7710280.518 14567221.62 15145685.69 10068797.69 10337429.13 9582946.481 10077720.73 9487964.21 11974190.12 9850394.978 17790402.88 8669104.875 8110418.513 7410436.642 8083027.389 8974399.356 7680836.8 9127702.618 15161891.73 12882702.75 11895769.55 6756560.751 4982533.483 8165021.606 8177636.202 8478237.972 11945690.03 5290605.74 7779936.555 10697141.4 10239531.21 7640599.013 10020956.81 10289966.32 11123835.13 7153998.253 15038710.16 10115964.55 7437527.638 9252003.463 11824705.31 7582985.858 11894861.04 9958106.891 11515109.36 12557905.44 13489545.71 8274724.858 7707045.074 15168119.77 14887220.62 8079634.406 7638713.365 14848250.99 7879258.26 7654250.824 6973601.37 9351610.172 7356048.736 9473546.077 5510041.238 1141337.21 13761602.57 7985276.964 11539580.8 7923489.808 8433833.135 7924562.96 12333939.64 11638174.94 10809191.73 7883000.494 8277601.044 11200718.77 8557938.213 11862276.23 10128671.52 8743730.611 5699555.176 11905689.84 14430831.1 9731109.277 10453083.77 12427051.48 7954097.854 13299750.36 9125944.179 11734045.54 9910039.824 15545180.33 7398819.404 10353548.26 9872060.942 14591016.71 13663739.23 8002357.713 7797746.878 17526468.21 17445756.36 8183301.586 7772125.977 8992082.588 8267865.869 8135757.147 8930922.035 10923443.34 9341682.928 7121704.704 8864606.223 10922038.88 10400414.17 10201875.22 12184913.47 8027996.656 4691730.233 5256137.194 8124779.477 7308839.795 7885466.934 8085376.249 7728784.754 10848132.95 10370124.53 7898322.134 12287518.38 12121529.19 9541040.491 9794034.388 10440160.32 7114522.42 13749862.98 12394275.68 11171873.07 8052344.888 12561257.23 9532254.422 10008422.03 9873145.078 16665030.45 17144637.75 8703213.661 8643814.256 C07308;C10297;C10395;C11105;C16842 Cacodylate;Dimethylarsinate;Anthragallol;Purpurin;5-Methyl-3-isoxazolyl sulfate;SQ 26180 M+2ACN+H;M+H-2H2O;M+H-2H2O;M+ACN+H;M+H-H2O Multiple InChIKey=OGGXGZAMXPVRFZ-UHFFFAOYSA-M;NA;NA;NA;NA 221.0246 57.3 4;4;4;4;4 221.031_55.7 644270.7748 845509.968 2259161.015 2170076.216 3139226.329 985214.342 769769.0844 0 0 426920.5851 431748.0276 0 0 0 0 1056154.47 0 1048803.715 0 770408.9627 550727.5848 0 525084.885 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486669.4532 0 2080250.102 2259791.379 1048197.196 1034661.757 1627826.337 1833652.219 0 1822819.909 0 0 423758.2521 1286982.687 0 3094357.068 0 0 0 0 0 0 0 0 0 960086.8525 0 0 1267399.18 1481442.906 1048568.596 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111249.6411 404872.6681 1327160.776 2246463.97 919822.4808 921416.0674 2438772.251 2247977.326 632167.7835 1260184.963 0 0 0 0 0 0 143246.3462 0 0 0 0 0 0 0 0 0 2199828.486 0 865863.1347 1572895.724 0 167684.0369 0 0 0 0 0 443976.9344 0 0 0 0 0 1824055.178 0 0 1897824.279 0 484353.2792 261920.5068 1766335.777 2097254.024 862434.8899 647353.9068 2345686.171 1899662.211 793662.1551 1050185.89 485057.9498 0 0 0 0 0 0 0 1021122.198 0 0 0 0 0 0 0 949632.3309 1373420.71 782709.3297 0 0 0 0 587889.8273 0 0 0 1040653.855 0 0 0 0 0 755324.5026 439758.6086 522587.031 833172.1307 3479015.781 4021609.796 906834.2441 969522.0807 C01267;C04115 3-(Imidazol-4-yl)-2-oxopropyl phosphate;Imidazole-acetol phosphate;4-Carboxy-4-hydroxy-2-oxoadipate;4-Hydroxy-4-carboxymethyl-2-oxoglutarate;2-Hydroxy-4-oxobutane-124-tricarboxylate M+H;M+H Multiple InChIKey=YCFFMSOLUMRAMD-UHFFFAOYSA-N;NA 221.031 55.7 3;3 221.0422_58 0 0 1006619.41 1044342.702 2147818.258 2461996.816 689923.7969 1517221.602 1325950.114 1479228.663 3559648.732 5522039.508 11198868.86 3817315.272 3555245.723 3325337.604 3848073.384 1011731.685 1038951.862 3349779.998 3057720.883 584315.3126 3796453.307 2828495.275 2102339.206 2306725.293 56692291.99 5520023.976 918683.5548 5297939.291 2165905.062 1484948.955 2351870.172 3292976.299 1522131.904 4841928.014 2994355.949 3036794.391 1350514.216 3818981.942 438867.2794 1817788.761 281068.7342 938270.7298 2283210.401 2328724.602 0 0 0 0 0 0 5440285.151 3554989.399 5495432.829 2089409.995 1257455.596 7273078.339 2598438.352 23337937.75 4524559.788 2426517.894 1822888.895 5664733.653 0 2843590.722 0 11693552.5 12745054.54 9970376.275 1921106.862 1121901.074 5684398.426 5671462.689 5945415.906 0 2173380.019 2040711.872 3677615.349 9200066.883 666660.4159 5293650.931 756594.2874 5961566.866 0 13311642.39 6013731.824 5939143.116 3750379.071 5187379.779 3180246.355 11781710.76 3411457.335 4070679.906 0 0 0 1668161.938 1697092.774 1599602.419 2970519.119 2987546.369 3920099.621 2252551.439 3463841.798 1693940.225 2819618.241 1732971.842 2372331.818 64143476.22 3337470.302 3663174.993 2743984.62 2572585.822 2897836.547 2661067.778 3363532.793 3316179.257 2593184.401 3162565.467 3017901.675 3058994.547 1964600.987 3172514.987 4683758.231 2842791.167 2155917.87 1984653.466 3086826.47 4376538.086 2442669.294 3905887.212 3925504.225 2715252.02 2704064.296 2680136.151 3168030.104 2578264.836 2482369.618 2143343.764 2915839.56 2917562.744 2047898.521 1626036.988 2309189.961 0 0 0 4193001.363 4213128.154 0 0 5956736.36 3763598.28 7543942.5 3551008.378 1830686.148 14548626.4 10193839.22 4867800.438 1312907.497 1764965.191 0 0 0 8226801.514 0 4548043.027 4483205.271 2625499.923 8032869.952 30988508.54 2867495.536 9520449.478 2032898.745 0 6003736.314 7924721.109 0 8545319.844 2201245.884 3293061.96 5194032.284 3606525.833 1631659.928 4680934.475 5035226.542 0 0 0 0 C01207;C05584;C10833 3-(34-Dihydroxyphenyl)lactate;34-Dihydroxyphenyllactic acid;3-Methoxy-4-hydroxymandelate;Vanillylmandelic acid;Syringic acid;Syringate;4-Hydroxy-35-dimethoxybenzoate;Gallic acid 35-dimethyl ether M+Na;M+Na;M+Na Multiple InChIKey=PAFLSMZLRSPALU-UHFFFAOYSA-N;InChIKey=CGQCWMIAEPEHNQ-QMMMGPOBSA-N;InChIKey=JMSVCTWVEWCHDZ-UHFFFAOYSA-N 221.0422 58 4;4;4 221.0631_65.6 3017541.866 0 2075715.006 1178796.267 2326560.391 2775495.278 1635589.859 1539893.074 1616211.84 4527003.653 5899291.082 4844455.381 1503338.517 3306480.594 2467490.538 4655355.037 1995076.497 1240059.046 6108070.255 5615445.498 4783372.782 1618625.694 1738680.392 2991942.287 2492649.083 1307720.257 0 5702525.446 1387505.455 2074576.919 4013667.34 4096796.304 1235728.106 716266.1763 3135271.783 3684929.158 4861951.689 2261225.235 1663676.077 2506079.376 3686564.267 1222663.772 2957994.107 2506529.826 1971704.994 3782196.92 3188086.327 2974498.151 324494.97 45967.48833 3050862.701 1941564.814 977270.2633 1314418.99 2027745.202 5351404.211 3143228.097 3504100.872 1638520.24 5128644.406 3728116.5 2078043.049 2099045.178 5176644.007 2837497.412 2460644.965 1865966.894 4994287.244 5782255.352 2071345.469 2447988.058 610202.4866 1156006.336 1348806.702 2819272.583 2485780.981 2189444.396 4482242.779 3809304.828 2463366.052 3820854.979 4266518.243 3326794.672 3241341.295 1352300.186 2655555.995 4625508.951 1854636.595 6089810.227 3006294.751 3703553.849 5374777.662 2215872.876 1724864.268 0 1495294.874 1791516.952 1151546.576 1520645.243 676003.0703 1215461.394 1382651.373 1954152.717 2572852.642 1695418.699 1347714.149 4081895.475 3031783.474 3390840.109 0 0 4217157.733 2457362.036 6074689.077 2771912.003 3379892.949 2980409.975 5040591.509 5575834.182 3069088.808 1521552.789 1610563.364 3410101.201 3223214.136 2980119.312 3913671.605 3664043.075 1951451.138 1758283.056 3511761.146 2416447.232 3658096.909 5707506.301 2594276.448 3635388.248 2420403.288 2750697.047 2878044.086 5455709.19 2351907.592 1858954.677 2186785.394 1211314.957 1493117.685 975629.4542 1103764.65 0 2123669.385 1212920.533 1218497.139 2091163.335 1326961.164 2039943.42 4833726.732 5197145.866 2146023.378 1342540.496 3111150.362 2585383.828 3081781.454 1977947.634 4589796.781 3188190.38 2249925.2 1802776.689 2244327.318 2325123.477 1160739.605 1060609.579 1900224.79 4533804.316 3037966.84 3001678.356 4017386.185 6871430.322 5447256.971 2116335.136 3750798.963 3801794.681 3867949.038 8348756.251 3149419.881 3501259.489 4489313.099 2024600.126 1576533.957 1502957.841 3312736.322 0 0 5301981.003 C00308;C04271;C08650;C09105;C09762;C09827;C10262;C15609;C16404;C16760;C18256;C18452 Canavanine;L-Canavanine;2-Amino-4-(guanidinooxy)butyric acid;39-Dihydroxypterocarpan;(6aR11aR)-39-Dihydroxypterocarpan;Isoliquiritigenin;Hallactone B;Liquiritigenin;74-Dihydroxyflavanone;Pinocembrin;57-Dihydroxyflavanone;Hydrangenol;35-Dihydroxyflavanone;Pinocembrin chalcone;Aloe emodin anthrone;cis-34-Phenanthrenedihydrodiol-4-carboxylate;Benfuresate M+2Na-H;M+H-2H2O;M+H-2H2O;M+2H;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple InChIKey=FSBIGDSBMBYOPN-VKHMYHEASA-N;NA;InChIKey=DXDRHHKMWQZJHT-FPYGCLRLSA-N;NA;InChIKey=FURUXTVZLHCCNA-UHFFFAOYNA-N;InChIKey=URFCJEUYXNAHFI-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA 221.0631 65.6 4;4;4;4;4;4;4;4;4;4;4;4 221.0729_75.1 2018153.296 2830756.79 1293661.687 1321642.732 1584153.722 564159.8274 1382437.624 1477777.431 3294089.441 3151242.991 7393980.455 8713332.1 1112613.798 616585.4562 517330.7886 1296477.981 1616125.964 1114604.261 0 0 366663.7228 3201667.251 275013.4723 3473607.427 2322035.433 2000190.423 20080864.16 521156.2898 1789840.372 1368081.089 1548223.953 0 0 5211632.078 1334785.19 905075.1701 0 2895535.997 339105.7574 3333612.209 0 2658778.214 500159.4423 3680482.213 426990.0089 487954.0903 1348163.539 3206887.876 1993318.454 2356481.565 2035862.236 710719.4489 0 0 0 2174089.277 0 1668501.192 3077757.398 8875585.392 3525342.184 0 5644491.669 3096450.472 1869242.304 0 5070181.258 0 8408285.31 0 135771.9929 2840664.695 0 0 0 0 0 0 0 0 0 1802007.419 10186593.42 7169701.81 3771568.072 5231299.792 6372005.548 1509760.518 0 4540900.935 4181956.589 0 0 0 643338.3177 734204.9559 1663263.4 1089110.092 485197.0228 305513.8497 0 0 9747530.194 0 1876863.356 3098462.839 0 1352365.748 0 0 0 0 8420805.063 0 0 1988218.405 0 4516999.179 0 4508336.869 0 0 0 0 3816924.917 0 0 0 0 2483291.657 0 0 6815320.104 1405768.004 0 0 0 0 5085656.093 1123808.962 0 0 1236365.577 2312978.13 583433.516 1223486.011 1159929.024 1303152.075 0 0 0 0 1640713.154 0 4611593.634 979065.9845 0 0 0 0 1384354.736 0 0 0 0 2806941.501 0 0 0 0 6414057.153 0 0 0 409221.7823 0 0 0 0 4530894.866 6248200.163 0 1731357.444 1667142.351 0 0 0 4294903.698 4171201.802 889428.0964 5720472.847 C09098 Canthin-6-one;6H-Indolo(321-de)(15)naphthyridin-6-one M+H Unique NA 221.0729 75.1 3 221.117_11 244329.9049 1303201.927 128659.6831 134580.7168 85548.38189 113155.8948 131908.855 125805.4934 115974.488 112247.5838 120070.2086 99507.93067 1184797.896 126209.5365 112440.267 100546.9778 147533.394 108091.0256 157584.3579 173940.9822 513210.0161 108707.7228 51512.23894 102971.421 115407.8107 80125.69881 0 169399.9821 133802.2174 101820.5917 91932.81687 120842.6983 98131.96529 105676.7527 99212.98849 76152.57798 47992.349 130892.7376 128824.9987 139328.2689 56642.19883 124045.8258 120883.195 124039.1688 64655.01053 61201.13586 2076114.466 97853.29578 346344.7659 123093.4994 128536 272855.6992 0 544408.4489 259582.7537 202723.9852 265627.1816 232903.8997 170627.3365 2525733.361 159708.6454 308997.389 141172.8791 330093.5922 378121.9979 262135.105 291789.4563 200646.8869 0 268400.539 220938.1246 171602.9977 0 410374.5187 98303.07989 0 304641.9511 234669.2536 265581.8125 180731.629 0 125569.0376 2237937.559 0 0 157499.4824 185948.1823 179493.1861 121968.704 70469.78327 170968.2789 157693.0874 194353.6025 251131.5152 159088.7501 115301.6857 0 1532292.883 184871.7384 144091.0149 914782.1809 0 181104.5371 1934168.57 118857.7845 215880.7659 300483.1023 97219.83799 0 0 290186.979 0 0 0 0 99345.54267 93384.81598 82294.56004 283142.6989 208211.9048 247650.0158 424720.3084 116889.408 71432.21309 102519.3132 0 173088.2922 265352.7865 0 0 168784.0458 18768.6782 55273.54538 181312.3365 49952.77763 249762.7083 169857.3473 285823.5867 53509.81378 256697.7656 411890.3736 227496.2377 212853.6773 246911.8746 181217.3087 90967.20313 149264.0913 145652.5133 91737.6731 204848.0824 177988.7768 183194.2646 157996.8868 225286.0022 132395.6143 170991.9464 126658.6227 153424.0272 200580.401 46632.37456 102602.8045 47525.33722 91363.57381 202635.3889 177304.6838 2934562.098 226510.3272 281364.1776 136648.2474 138153.0716 135032.9691 116130.2709 172612.943 142562.2064 0 321918.5869 49517.12249 49643.52771 172055.5561 119484.223 212984.9676 139366.5618 252168.783 0 1062051.906 227664.8283 173179.9607 189743.8613 0 101313.1702 92794.05966 C09018;C09928;C12263 Precocene II;Precocene 2;Flossonol;12-Dimethoxy-4-2-(2-propenyloxy)ethenyl-benzene M+H;M+H;M+H Multiple NA;NA;NA 221.117 11 3;3;3 221.1285_43.6 902862.2501 0 0 0 13812782.36 13803320.15 0 0 0 0 0 0 0 0 854966.1751 0 0 0 0 0 0 0 938426.8227 0 13005968 17076436.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13679647.97 17188717.9 0 1336841.776 9922643.537 0 0 0 13944925.4 15230346.17 0 0 0 0 0 0 0 0 0 0 0 0 0 927068.993 0 0 0 0 12033130.72 12806950.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14741519.88 16791054.39 0 0 0 0 0 7705946.143 13580779.18 14878634.57 0 0 0 0 0 1636620.387 0 0 0 0 0 0 0 0 0 0 0 0 12864432.07 13625389.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18656458.78 16206306.78 0 5187476.584 1435446.485 1850463.001 0 10624022.68 12271158.96 12682841.94 0 0 0 0 0 1618271.741 0 0 0 0 0 0 3155478.555 0 0 0 0 14175530.04 12064520.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3767607.333 14731796.48 20357515.89 1794044.089 0 0 4583839.904 C12958 Phenylacetylglycine dimethylamide;Ralgin M+H Unique NA 221.1285 43.6 2 221.1536_124.8 2306787.705 2285842.639 3754015.003 1505524.183 666709.6311 1439483.619 2727532.106 1677574.153 1535570.585 1315707.046 1706089.687 828390.9638 1206439.645 1038676.357 2018177.272 1436909.807 1114655.506 1647669.075 1415146.363 1412113.773 827082.1462 407573.1756 1077687.593 1002062.802 465603.7842 1160585.527 1676365.143 1077264.461 1382544.391 1357970.617 999747.105 1269376.747 1330020.168 979402.3505 976323.6307 1384664.457 1068135.657 1674792.758 683528.6296 836588.3725 996607.1588 1421475.32 1284531.941 1063320.793 745043.0583 1403975.493 870243.1439 696220.5122 1627131.625 2584963.126 2026754.617 1971399.94 1570793.699 2209717.863 1271713.054 1015542.367 1431981.541 1032724.105 1324352.905 1688087.421 1209625.154 1479557.298 1577547.85 2400017.177 2467988.379 2587894.819 1960485.286 1480876.737 713794.1528 985528.4165 1464974.946 1342347.099 1491577.055 1546333.95 1410327.752 1309278.423 584197.1417 632144.5288 920343.9354 844162.7775 847727.5248 1078597.653 1180702.129 1176314.462 1216146.404 1174074.217 1115116.652 766759.0542 877786.3679 820388.2319 515445.5505 1158749.955 813864.957 812025.033 1203673.67 933568.0306 1623247.567 1415620.105 0 1241351.398 1952656.872 1743643.128 1864537.139 1775395.532 1852543.8 1731942.73 1738979.522 1489179.429 1682439.492 1763965.592 1537622.668 1410190.094 1750148.454 1644510.873 1201146.371 1120583.166 1695819.01 1685515.543 1764456.327 1592115.039 1578689.902 1329305.598 1542881.933 1408969.123 1159458.062 1707152.171 1226870.498 1150269.012 1199836.443 1406483.843 1279475.529 1145918.225 1526678.575 1363866.202 1201026.457 1324971.755 964437.0906 839767.0964 1577009.805 1340559.577 1236122.112 1495626.754 1726012.534 0 1119269.653 1053582.184 1716044.544 1281840.928 1591360.406 1438869.209 1764081.105 1371067.584 1632158.931 1375024.921 1340613.226 1447749.594 1283407.207 1815502.462 1173739.648 1008606.914 1594687.547 1454606.469 1017310.332 1624395.601 1431704.843 1205276.628 1374992.09 1657277.851 913572.3732 1413772.71 1251737.301 1168803.787 1128753.968 1362909.48 1332332.607 701789.9879 1478657.981 1139877.272 1268775.79 1426639.26 1409826.584 1132167.592 1351866.252 1100609.792 1028174.191 951778.8514 896328.8902 2157081.414 797086.3759 1507877.573 2951871.531 C09519;C09673 Oblongolide;Glutinosone M+H;M+H Multiple NA;NA 221.1536 124.8 3;3 221.1536_289.6 3582192.904 6162112.703 4004768.269 5264321.658 5328641.749 3293903.333 3151805.492 4646598.66 4294277.798 4808734.169 4294710.189 2039756.694 1902315.52 1580455.279 3612317.152 2666450.302 2602318.012 1870202.051 1418293.369 4020044.035 814959.0643 2851235.506 2236202.994 1294471.999 2782014.406 1474698.421 3942644.128 2915721.729 712747.2611 2690090.684 1905879.504 1612751.817 1847215.859 2712012.463 2810661.029 3582990.186 2578160.679 961000.9757 2150421.285 614156.2308 754065.7179 3584487.737 0 912665.1385 1667552.342 3932741.487 1492695.06 2393106.477 2491797.385 3756041.369 2696287.307 3595476.684 1419634.086 2724490.983 2430010.732 2668515.704 3591626.395 599399.4208 2057469.4 4670076.523 3226152.527 1705365.493 260581.3727 3721165.11 7033888.005 3823566.509 0 2226202.923 3863728.664 2805994.907 1849764.561 0 4731967.294 3420934.723 0 2851797.294 2201548.141 677700.5784 2466170.644 685728.8546 1051232.209 2667020.287 2089577.311 962421.9173 740485.149 1521146.712 3051426.948 0 1881601.903 2676668.291 0 2681808.264 2236386.704 2937540.691 1870260.12 1675628.37 2583733.456 1977275.872 1439697.995 0 0 0 2289693.998 3667313.342 4598847.972 2492123.686 1617971.273 2324412.065 3319669.695 3124396.364 3293663.873 2276776.157 3211075.443 0 1654717.788 2854748.744 1665466.691 4352340.257 1262477.255 4116650.778 0 0 1822804.354 750729.5868 1148169.413 0 1751802.754 1858245.857 3054743.565 2199043.321 3631053.983 1285538.932 1812689.484 1250132.096 1212189.13 1317221.853 0 1887356.613 2622114.024 4352623.519 3785178.379 4590994.636 0 1147756.836 0 3010644.525 2015135.629 1488139.681 4147551.999 3571126.39 3430081.762 1313113.338 3774249.378 1906249.326 3051654.501 2518589.083 0 869146.224 1239660.236 2042528.14 4054638.917 3551985.343 1878387.391 1360236.446 1332427.482 2259484.687 1583567.21 3172832.006 2665474.454 1497586.643 2726233.422 2676034.466 264235.4434 3524101.91 2340938.584 862209.2759 2162177.695 4226937.601 2828799.365 2939140.257 1385476.661 4158854.267 3603127.576 4910745.942 2158348.732 4691544.235 4589220.76 0 2503751.962 1483193.678 3761781.09 C09519;C09673 Oblongolide;Glutinosone M+H;M+H Multiple NA;NA 221.1536 289.6 3;3 221.1538_14.4 1700746.152 6310108.958 3209544.883 2331223.859 1749337.798 1504280.201 718853.502 863449.8801 1056808.013 1128546.692 909956.2112 1002458.546 1218721.121 1044997.269 910739.0826 917150.714 975194.5055 927127.9787 659344.9238 819911.5819 808115.2599 685849.3907 1510525.051 623791.026 1076153.848 1057905.586 1077686.679 627746.0611 790546.3248 504417.0104 772700.7776 638077.2265 1213160.22 1050409.695 1018273.14 785153.1288 945550.7873 1014617.274 849133.7256 960794.7756 788471.7342 773936.6567 1034150.599 778079.1815 1136274.079 517697.7186 1692175.615 822836.7177 6080551.253 5839234.154 1126526.024 1647227.581 1137610.464 1109951.834 894076.6666 1294937.198 1303273.185 935701.2713 775576.477 705665.0381 781064.3194 615341.4967 1098162.393 3158296.512 1318477.442 1616268.137 1161014.764 1502385.272 912033.1921 1031421.072 1236620.585 1259815.007 1458597.012 1477039.596 1217486.355 942668.7561 920673.98 776920.1756 868700.9407 686688.6945 870239.7307 634500.5298 641550.0581 721848.5684 669602.6872 662755.8824 808828.8427 859929.4558 877229.6344 943223.0258 797973.8381 901713.3773 1302658.337 1023337.416 659083.9649 1296323.349 6213949.087 5526537.498 1621887.893 1918567.358 823994.5593 1460454.446 919780.2212 816737.9486 1002526.971 1533128.972 1085546.839 691468.1772 868765.6287 956273.2979 1044693.931 822366.2135 830121.9624 778013.7092 744028.4689 925815.4984 754569.3202 774879.062 787366.1081 632081.0965 1462441.52 1025967.805 717528.2282 554497.5393 644470.3885 694784.7063 1049135.52 994764.7048 972835.2077 846325.4406 1277121.125 912897.1495 817037.7278 1240459.793 803746.1361 990276.9042 2128809.118 1261972.206 1437376.191 1213777.67 1372775.559 1497793.54 1575609.337 1239216.835 6577685.865 2889769.513 1023302.021 1086350.869 1171943.472 1126211.014 991959.856 938080.29 1017660.364 943649.0864 838286.748 954912.2798 847725.2351 873395.2427 875829.9496 785504.1239 900849.7137 917899.8634 955495.8046 883793.8452 819835.0798 863208.446 893050.3912 960276.6836 988997.9647 956453.5902 857462.3683 841607.4383 984335.9087 1100629.117 931558.7915 939910.7152 896699.5921 808617.8482 866237.6916 1011223.799 922594.1139 8426477.28 1163997.157 993130.2945 932324.681 1040794.421 1059673.725 984225.5579 1017857.343 3305562.171 2471507.201 C09519;C09673 Oblongolide;Glutinosone M+H;M+H Multiple NA;NA 221.1538 14.4 3;3 221.1625_75.7 727139.7493 669493.9654 586749.0297 1305036.844 805035.4986 1199358.001 490920.6157 620200.0839 1187732.242 999493.8788 1568080.498 1030347.26 1436272.247 1037435.857 382202.8274 844161.651 1343870.366 974179.6765 978849.6542 1166970.097 598564.0826 1261677.331 965272.3046 1028710.642 712969.6921 1452595.292 1025056.956 838441.2464 1650345.217 2068998.213 1540726.264 823729.0634 599748.5669 528483.3853 1333605.973 1400333.062 632871.9252 1802170.849 766931.8445 1030523.831 1649612.245 851947.5332 1099411.355 1538403.533 1252974.769 1312359.731 696139.898 1055543.231 2987515.394 530689.6734 1133598.693 1387440.638 257111.2711 537667.6831 1192389.548 780535.085 385060.7753 1276525.399 1381541.791 1184792.949 1297052.752 1182040.126 1703288.875 1468706.074 963562.6852 1195448.603 1047988.436 1532811.077 910472.4441 743587.5649 1226314.761 293868.9272 632325.2624 456396.9398 1128130.204 1564219.47 916635.2639 685865.2564 764254.5595 1368708.623 731087.5773 1395338.569 1493660.318 1052412.062 1235707.921 3021084.167 1088662.189 1248309.578 1196535.931 816058.8298 1278986.28 1288200.601 1059667.722 877891.9985 1302414.264 1042975.212 995280.577 543186.365 721767.3345 433116.5478 507486.6571 391113.6169 1643181.741 0 1633460.882 1625651.437 1249452.973 1656718.469 1917893.819 1539800.534 1290715.104 0 1269185.336 1325626.373 1351713.88 1443024.437 1582806.007 1481486.087 1393946.438 1837461.086 168251.6496 548540.5719 753184.4263 1714198.981 1715981.932 1052692.429 1273050.985 1810999.433 1917799.613 1014249.781 1860496.273 1239974.587 1496166.665 1098931.944 2153903.916 1202891.231 1263872.345 1427485.301 1390465.641 1171008.463 365719.2718 809553.2031 1160954.138 1242055.143 1288577.275 964900.0906 899915.9667 889169.0288 611344.7933 542622.4012 1024762.239 936340.8116 857075.8203 833112.6882 1105974.834 1066791.171 1306054.093 0 1198243.576 1110964.922 1095365.186 1062163.833 1448241.647 4927033.9 2606121.915 1168764.65 961016.9187 569646.9296 582017.525 1055555.49 1445986.307 1365328.522 992246.3542 1171001.201 1432790.252 1172616.753 981105.9661 787174.7967 838728.8094 1094992.612 1718491.351 786308.5677 936134.2625 1284078.351 1035281.507 577555.4754 623927.5866 981647.5127 819655.0699 790887.7682 962935.5411 - - - - - 221.1625 75.7 4 221.1698_39 0 0 0 0 0 0 1833360.422 0 0 1120594.238 0 3013403.526 0 3792807.573 0 5587241.171 4388523.707 3300697.08 6764641.584 5192150.243 0 0 0 4257950.449 0 0 3164918.054 575897.3009 2961548.536 0 8284040.821 13416254.5 2869949.394 4799280.849 4805425.934 0 7349783.967 0 0 0 172093.8633 0 2682738.437 3773663.147 0 0 0 0 0 0 0 0 2281578.618 0 6734665.902 3971502.042 4576962.633 6622670.306 0 3174302.181 6357420.133 6594395.483 7026383.692 2900223.031 0 0 13837551.06 3321271.159 12892339.31 3548351.33 5379244.708 0 0 4225904.723 4415772.884 3455908.369 1436992.662 0 0 5614079.7 3413527.236 4211200.554 3590529.675 0 0 0 1649762.881 3734158.32 0 4363973.152 3543283.032 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1311546.693 312474.3364 0 7727591.65 8053738.103 0 0 0 7226905.751 0 0 0 3192954.973 0 0 1658864.381 0 0 0 0 2349519.071 0 4033226.74 7157524.529 0 0 2869444.956 0 0 0 3086083.685 8491395.433 0 0 3957736.468 0 0 0 0 0 0 0 0 3304391.793 0 0 5246677.544 2576806.481 5637312.169 3022990.542 2999571.845 0 6290931.619 1438370.725 0 1826648.935 3413840.829 4734649.639 0 3903028.919 7476685.805 2560982.417 2627767.839 1923038.315 4807672.346 3331557.675 2887699.656 2708737.996 0 2780940.408 0 2254748.893 3244506.83 0 2157073.526 4280619.443 5559510.839 0 4126294.047 2351608.379 0 0 0 0 0 0 C02453;C08965;C14239 Phenolic steroid;Pfaffic acid;3-Deoxyestradiol;3-Deoxy-17beta-estradiol M+H-2H2O;M+2H;M+H-2H2O Multiple NA;NA;NA 221.1698 39 4;4;4 221.1901_11.1 505402.6861 106479.4662 213973.5459 178732.9462 196059.3447 211657.5078 197076.196 189658.7901 191004.2406 251680.3822 234106.5046 214519.2043 218779.4278 183650.5266 248920.4025 168355.2958 186010.2934 202773.6053 198884.2837 190172.7611 189519.0483 216236.9827 188264.5409 172221.1687 145587.523 220066.7318 200785.2158 206676.2356 228900.5681 191273.2673 156634.413 140304.9028 193518.9592 170483.4271 188797.8412 178107.4354 134687.0291 150280.756 210210.9742 201907.5864 200759.5489 189571.6495 206036.7822 171128.9011 168120.65 100621.4013 140717.7907 165829.4866 166038.3071 176061.9174 204832.1977 227402.6534 213617.0599 228863.0834 209376.1468 202206.0976 247073.8945 234526.547 235499.9548 259439.8023 236104.7536 266573.2454 244520.3702 426927.0604 324250.0449 239160.8976 215992.9643 219773.2753 194076.9647 171306.6071 167881.5358 204291.0619 189277.4085 218291.8365 189163.4517 192710.1193 263430.838 243249.656 114980.7372 174034.5681 219731.8944 148087.4251 142136.8412 152815.042 194912.2237 182238.1867 198786.756 165127.4729 128957.9564 144676.9963 199860.7514 182795.8749 113112.8637 260266.1485 150716.0718 148655.2993 131806.8772 158478.429 175039.5623 177957.3951 164256.2859 183960.0159 183080.1578 199813.8545 187479.8795 194281.6849 188547.4004 208208.4209 197564.0581 179610.3376 191798.82 215998.5837 209448.0738 207558.5037 156235.1038 157500.2098 212637.4784 193436.9867 190777.7834 184436.2911 190173.5955 172099.0805 164123.6277 194025.2125 170128.8369 173606.4226 201227.5809 166002.6283 198915.8773 183151.7717 167803.544 168267.0927 194366.4568 185390.5672 147363.8308 184150.6985 174444.6497 173891.368 147515.9023 547671.2077 180110.0167 156821.1725 186591.8247 183366.3975 163924.7483 185918.5476 212141.3033 195624.3965 262454.6574 220806.6653 179775.0684 167159.8047 221081.5936 204421.3731 153411.9238 234700.0535 255383.295 0 152268.3387 172807.5353 240719.2299 256597.8057 189447.2825 194193.4528 181390.2726 0 198796.3094 204485.7181 206375.1194 176899.2884 227088.3398 159115.9563 191368.1251 255315.2941 190011.0318 168916.129 218170.7164 175337.4613 271330.6028 161534.741 253004.7258 141625.4667 168424.0365 296831.6715 161630.5272 282030.8735 220411.0901 141568.7993 163145.558 194561.2426 0 C03461;C09719;C09720;C14550;C14693;C16908;C16945;C16974;C17462;C17915;C17953;C17955;C19676;C19711;C19938;C20229;C20307;C20325 2-trans6-trans-Farnesal;transtrans-Farnesal;Farnesal;(2E6E)-3711-Trimethyl-2610-dodecatrienal;(2E6E)-Farnesal;alpha-Santalol;beta-Santalol;4-n-Nonylphenol;4-Nonylphenol;p-Nonylphenol;Butylhydroxytoluene;BHT;26-Di-t-butyl-4-methylphenol;26-Di-tert-butyl-p-cresol;Butylated hydroxytoluene;26-Bis(11-dimethylethyl)-4-methylphenol;Caryophyllene epoxide;Caryophyllene oxide;Cyperol;Isocyperol;Alismol;Nootkatol;(5S)-Albaflavenol;(5R)-Albaflavenol;Germacra-1(10)411(13)-trien-12-ol;Solavetivol;Pentalen-13-ol;10-Hydroxy-alpha-humulene;Artemisinic alcohol;(11R)-Dihydroartemisinic aldehyde M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;InChIKey=OJYKYCDSGQGTRJ-WZUFQYTHNA-N;InChIKey=IGFHQQFPSIBGKE-UHFFFAOYSA-N;InChIKey=NLZUEZXRPGMBCV-UHFFFAOYSA-N;InChIKey=NVEQFIOZRFFVFW-UHFFFAOYNA-N;InChIKey=APWLDLGOYJHNIK-UHFFFAOYNA-N;InChIKey=CZFHAODYOVXPIQ-UHFFFAOYNA-N;NA;InChIKey=GFNWRKNVTHDNPV-UXOAXIEHSA-N;NA;NA;NA;NA;NA;NA;NA;NA 221.1901 11.1 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 221.2263_16.5 1293210.024 2837071.826 0 305046.7919 233305.1996 123171.5942 575757.9449 1140894.104 1468056.282 945089.4221 1074108.974 957781.7191 617555.0751 2033149.536 1203966.387 950343.4905 1018757.581 1156782.937 538285.7474 0 930520.3736 288590.2254 421953.5111 823026.8187 152665.4689 91692.9814 0 0 371722.8104 0 740785.2849 1338315.694 569807.587 469419.7838 221769.9032 0 203400.5897 0 731155.5043 682356.4312 1628008.407 256638.3672 673621.3978 3180884.529 180630.6564 208015.7367 0 0 79464.4488 162788.6068 77384.19487 160436.4859 256711.2115 216895.9424 845942.6098 526943.7575 716576.322 246264.8287 705345.8989 412600.0948 398604.6729 221312.453 454030.8648 715491.3586 1517558.849 1703748.268 596651.676 874725.6943 669664.0444 452389.3362 453067.1264 1071255.959 305222.5889 158164.231 849115.4949 1291157.684 191741.941 1260607.924 635811.6173 349175.1947 509977.2544 644143.8724 1941187.322 291817.6039 554593.032 215469.0532 1024091.605 1035228.614 778777.9196 302748.5301 593759.3911 2686912.303 318172.6237 1050561.789 167546.6865 148862.711 210548.0329 279496.6002 0 0 259296.4143 0 467237.4538 494559.0483 518023.6237 758970.4256 1086262.318 893942.9826 798611.2537 1059703.488 56034.45925 408520.1248 1142011.951 0 994665.0276 307248.268 896973.5789 680272.4944 1795081.953 1294223.44 397934.6363 69019.07509 596296.9758 1476156.598 2388985.228 683036.521 897152.8077 321518.5569 1117962.893 589171.0201 1890698.44 490514.4641 390436.203 412522.649 1021686.139 1374812.368 701157.198 769156.1543 671468.1159 58090.85409 751706.9222 125830.8191 0 0 383280.8811 219207.4159 154816.8348 173862.9294 241880.3906 223519.5294 493387.0893 424581.1123 579759.2675 773010.0088 489360.5385 896832.7379 187975.3142 0 3879093.877 391435.3603 566699.7488 478713.3807 477402.8938 825314.5005 613039.6085 1575197.421 298653.5287 422001.6854 573228.7767 850021.8168 960414.6149 0 0 357187.149 1095353.222 442953.0917 385632.235 1513383.049 1452897.888 432772.0214 196212.598 431308.9515 1508874.318 1165309.935 952347.4691 279170.6051 309898.7297 166774.4795 227530.5733 177287.6335 829382.0132 - - - - - 221.2263 16.5 4 221.5091_190.5 557281.5351 0 334286.7756 387107.0938 1967933.624 1949890.12 230616.8288 667375.1095 709561.5203 1286851.196 1332804.717 890174.47 831159.2092 902365.7754 296173.6382 727653.193 523830.0264 509277.1199 582220.0105 591896.1221 1139647.835 1148811.365 1575143.52 1002484.573 1266396.786 1544335.692 457941.7203 700997.1379 586099.3617 292765.5166 297922.9134 598281.5787 449943.0861 641272.3062 654794.3695 698176.5765 493371.4164 426952.125 441675.2103 899884.8901 526761.6926 393017.9127 439458.3408 605182.5705 712858.7643 1275553.727 651525.7536 557294.4859 946787.5731 1024859.676 1895192.983 1848462.346 885067.066 578167.1492 638543.5496 503854.1984 821656.5147 704576.9791 812118.0737 313884.7548 725682.0348 816569.0887 782241.9003 0 603252.0904 586766.0344 682500.3155 910281.3747 2209273.762 539938.4681 689863.8374 559853.7288 558366.9677 608709.4688 621154.6242 476352.9809 475133.4507 398789.2368 575356.5916 420524.5247 0 1120191.18 598194.7858 624562.9756 799350.465 0 930729.9385 528072.9565 395905.3065 352362.5167 433824.278 628071.7316 773453.0186 496294.8874 529300.2102 791957.2078 473839.0032 557028.7509 698563.8602 550541.2943 406001.1962 564100.4731 1361146.89 347573.9567 979910.5292 643472.852 377972.4317 2338248.115 609586.1277 0 808298.325 408311.732 0 463212.2927 510654.4549 642795.4032 485436.8308 1015390.891 694043.4537 648578.8844 443933.5686 392851.4794 927957.8231 631973.9066 718123.4943 748202.2896 815471.7326 888210.7585 0 1168967.721 596511.9098 554157.0753 0 452396.2374 938726.6066 521471.5304 723772.3019 725092.5109 785467.7559 814302.8613 1025540.38 909649.0207 565779.1314 376893.0027 673492.1325 460965.601 0 0 454645.4713 339877.1278 912416.5944 0 431390.4344 843057.6229 671640.0671 792466.3961 840122.129 0 850258.6614 0 0 0 0 0 0 0 618680.8549 401848.7146 423123.0098 0 0 473983.9823 454538.1811 0 0 0 0 617740.8714 0 798316.7512 0 794535.9671 628036.8188 633233.2251 0 724541.5076 667096.5237 1390431.462 2411583.294 491938.3632 430741.0465 - - - - - 221.5091 190.5 4 221.5672_106.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1837593.644 0 0 0 0 0 0 0 0 0 5300844.474 0 0 0 0 0 0 0 0 0 0 0 1212952.228 1003406.345 0 0 2491426.847 1643042.845 1290506.631 1820031.253 1037276.869 0 1163994.106 0 0 0 914789.3137 1190646.797 793546.5698 835456.2711 0 0 0 0 0 0 0 0 2000913.168 0 0 0 1784509.784 844385.2435 186658.8564 783320.7872 0 3592338.109 1430735.34 1836550.506 1452854.242 980670.0592 0 1054567.577 0 0 0 1224932.722 1374778.426 3496274.635 0 1223920.361 1576394.83 2021876.341 973434.0087 4043676.538 2110278.943 610818.7776 1503536.94 1004968.043 1118582.261 974761.4682 546506.1464 720584.308 379939.3343 0 0 0 0 C12948 Mazaticol hydrochloride;KAO 264 M+2H Unique NA 221.5672 106.1 4 221.9061_144 0 0 0 0 0 0 201758.4651 693793.8891 0 0 318547.6629 0 0 0 0 0 0 0 0 0 0 528279.3011 0 0 0 593844.9052 0 0 0 0 0 0 0 767488.9728 1051219.939 0 0 0 462501.3646 0 795887.3309 0 0 0 0 832687.7823 0 0 0 0 0 0 0 0 783761.1648 0 0 0 631222.9493 392310.2037 429984.2209 0 0 0 0 0 0 1047489.65 877926.8913 873205.3895 639501.7727 883168.5285 0 379195.1567 314511.3134 409531.4472 0 0 557734.0224 0 906976.0348 0 0 938464.727 844448.351 0 340963.313 439073.8715 1196056.886 344283.4171 807890.4579 0 731837.131 720127.2508 0 0 0 0 0 0 0 433171.8482 0 1068980.143 0 813659.506 1489602.707 0 0 0 0 0 0 0 0 911029.4151 656266.0933 415591.1264 403036.0443 0 427717.0602 701106.0474 227353.6663 537159.8504 643468.8602 0 638129.4573 0 0 0 868995.9962 0 431569.4144 0 1110632.213 680599.7285 248930.8423 0 245684.1281 468307.0281 0 0 0 0 0 0 0 0 0 529653.7264 0 0 586025.2039 0 696571.9434 708598.8782 0 0 0 0 0 687775.562 0 0 0 1301532.551 1182979.235 505270.5285 290908.5025 931357.4565 0 525660.1528 0 0 413694.3735 949004.344 0 0 1134066.008 140023.9779 468568.5386 281972.3682 0 942643.8537 521971.7596 0 909176.4418 0 0 0 0 - - - - - 221.9061 144 4 221.9412_103.4 0 747104.9726 1537213.641 1668045.444 1190178.46 1116877.582 1002641.173 1026651.052 1143781.674 1505239.61 3037944.317 761440.0978 1260721.066 1144817.938 943601.478 672989.9251 3373186.857 1412037.007 1175580.042 1192370.692 731664.2035 615408.9445 478199.324 1221369.187 702520.9109 916324.5886 0 1838582.198 1976504.804 1896888.51 1567009.396 1288759.654 1158854.611 2728308.995 1697884.411 0 2416811.162 318263.5475 1078448.974 1205737.054 1650224.3 1649874.316 1957551.444 1090611.996 0 2043168.732 0 767491.0123 0 0 0 0 627692.4647 0 1351390.784 963446.8712 1146229.128 2354553.3 2071396.223 0 0 1388103.57 1409591.543 2567276.32 0 1135895.403 800163.6441 989722.9758 1112299.329 585663.5191 0 823931.1403 0 0 981634.8043 2401092.166 0 0 792690.2559 1640252.158 701290.1559 513687.3645 0 1427036.649 1133696.19 2326118.921 508439.6694 956221.5565 0 2998850.68 0 1498919.602 1323549.412 1890055.719 0 0 0 0 0 0 0 0 2264829.82 1317867.625 1354818.13 902572.1678 1571676.538 1861981.687 995843.1778 0 1067261.725 646471.5381 2111836.694 1873762.989 0 910059.4455 1617467.793 0 1608781.083 0 0 0 2301532.715 1147174.751 2242829.258 2428603.624 1293007.138 1889914.274 1727566.295 2342137.533 2444495.63 1711336.928 2648007.087 756938.1653 2151624.421 537342.0461 941096.5967 1178300.804 0 1052670.36 853822.7501 1508071.171 0 0 0 222809.4337 0 0 167688.5811 122989.2246 1074904.95 0 0 1686999.263 1071198.501 1443066.89 1361444.963 2342091.176 1588233.083 1237419.557 2335527.229 1865006.673 1578226.699 1557518.833 1862563.369 1726485.76 0 0 262306.5793 2109436.41 2231060.006 2755245.309 0 1522213.199 2502423.554 1330363.704 1585682.925 0 1367335.478 1223038.064 1597740.268 1411712.622 999536.6923 930706.1276 1388197.932 923692.5523 1623398.816 0 0 0 0 - - - - - 221.9412 103.4 4 221.9563_49.3 0 0 0 0 0 0 1682200.725 358392.3738 1156768.613 999300.9458 1034526.241 1297453.584 2565522.695 0 439001.4649 1183470.907 546418.6008 0 0 0 0 440709.7473 0 3813581.568 225470.6683 745863.7747 1309661.595 0 0 0 0 0 496095.7714 397254.5126 0 1640719.005 0 1567084.33 0 0 0 1920331.429 212894.2424 0 703464.9777 582019.3759 0 0 0 0 0 0 0 834962.0676 672644.5732 0 0 0 0 1099433.155 0 0 0 0 0 0 0 0 1297877.922 607653.6993 0 746254.7574 0 0 0 0 0 0 0 0 0 0 0 0 0 1626523.35 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161726.6556 392559.175 0 327048.9278 2209489.253 0 1616418.35 0 0 4112284.931 627044.7826 0 0 0 0 0 0 0 0 0 0 0 0 0 1439991.778 0 0 0 728274.4489 1540161.301 72174.42112 0 0 0 490335.3643 0 0 0 0 0 0 0 0 0 0 0 0 0 258076.5162 0 409454.3734 0 0 0 1503820.236 0 0 483140.8875 0 391224.9515 0 658443.1148 1612697.355 0 0 385721.0188 0 0 0 0 2028253.586 0 0 0 302954.77 705907.6582 0 0 775457.6682 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 221.9563 49.3 4 221.9867_73.9 14467164.62 10673942.94 9201909.5 9222977.42 4961834.517 4596400.854 1458405.7 950166.2959 1432678.862 1444255.472 2153502.584 2565565.196 10547616.64 1703997.312 2123162.354 3767531.651 2168578.174 694792.9702 1075640.069 1755826.931 1718523.723 1988623.052 4380655.882 1493059.574 4659517.638 4500624.685 3165304.025 2873399.505 2669534.245 1675717.462 1746111.588 1934688.726 2070948.166 3221602.074 2357051.322 2112381.958 3633450.957 3203729.072 2255766.111 2910909.014 2728154.085 2941400.436 1918627.632 1759564.32 4577364.801 4629757.017 8897177.861 8853502.067 9613553.28 12732336.33 10073504.68 10451013.01 3409795.041 3504265.76 1806641.933 1700563.261 1195430.704 803523.5826 1933588.897 6626067.775 3232251.01 2888676.925 3074194.533 5329390.02 2922736.77 2381581.246 1004573.131 3329636.82 3734653.267 2523331.377 1859865.383 2238859.267 3401676.431 3345744.821 2322359.089 1968327.816 1285440.233 1798283.412 1205317.254 2614918.181 1978827.474 1835758.504 2251504.581 3296544.305 3139615.551 10285846.82 3208605.431 1215585.133 1246814.828 3444180.642 1013213.583 931717.5474 5002308.879 5024252.031 8970569.771 8881782.846 11582337.97 9977341.197 10337315.91 10174892.57 2928946.161 2792919.827 2490300.723 1060137.812 11479785.85 1195147.847 2729607.55 1542419.634 1538125.303 2237570.716 4200985.327 1643823.664 1755945.879 1771411.39 2043594.644 1000103.567 2190325.781 1763418.476 2192965.077 2890989.455 2681607.082 2677468.482 1704778.499 3997655.329 2802755.137 2747867.681 2567185.825 1744731.711 4022428.94 9738970.776 1886449.483 2837186.429 4460866.333 2179912.567 4799912.017 1752211.202 1900184.122 2259810.473 2520561.376 1511674.758 4536922.093 4563160.132 9325875.164 9046596.064 10143189.38 9248285.66 10431892.8 10118539.02 2903676.375 2993078.225 1781146.834 1389723.417 1215606.259 1686654.723 2689202.799 1889107.583 3761514.164 3947346.57 3923784.58 2362257.752 3364252.515 3694238.201 1844600.577 1251833.511 2805953.032 2711913.765 2114732.381 2935562.444 2899051.148 1972211.708 1563222.253 2145989.786 1765184.223 2223476.93 2895529.962 2319889.017 1663165.129 1909125.856 5337146.606 2096829.48 2705961.029 2592140.994 2267317.597 1711005.313 2990145.443 4590994.458 4476264.669 9916338.436 6729609.416 9290002.829 15052280.07 C17127 Prepacifenol epoxide M+2H Unique NA 221.9867 73.9 4 221.9937_116.9 1141146.436 889110.0347 839898.8603 653823.8318 156229.6368 533219.9069 906811.8758 666072.8973 815144.5838 825021.1796 181828.8811 643739.8205 454927.4711 494346.3902 510773.1265 762210.8655 679109.7664 1017751.618 919334.2673 950137.3263 934090.4351 452118.617 3066909.262 583652.458 2379288.994 394745.4597 475596.0707 385731.0122 1070463.864 1323619.652 436253.5266 694916.1307 586140.8179 364908.413 482994.6149 1244545.348 1590975.273 1294800.784 612460.2372 893456.3866 687082.4515 784469.5976 805334.8356 654898.081 1251911.093 728754.2016 769193.9542 1226036.024 319076.6412 2063377.156 1333335.456 1932874.785 1912250.556 1735297.165 1023054.797 1099425.988 1284770.958 1220608.669 1977912.86 736532.9642 1713396.538 1481135.504 639276.3278 1199618.342 649923.8679 968632.7168 557029.7447 1083584.791 656682.3498 855055.9867 874740.2321 676689.6526 0 647364.1443 613304.0871 1491291.284 494914.6412 389186.2792 225528.2142 263786.0401 564612.4437 489444.4316 0 215651.4606 603085.971 2048074.223 488024.0669 0 167600.4902 263453.088 372116.1776 938886.6895 928422.1988 431487.5186 903386.9733 0 405223.3883 489582.8081 587077.5215 810251.33 483037.2532 720504.0565 580893.0871 430368.8326 764429.8334 544112.3383 395440.051 875019.5748 613099.4246 1179508.198 472200.045 421401.5497 831820.9366 757188.1582 589336.9738 608302.6596 527839.7107 630755.8035 580938.1456 643722.8394 504118.4002 518523.0616 515625.2814 766918.8226 1100329.088 1154270.899 569264.4176 733995.1417 616521.9071 2289350.837 850840.1701 737001.9764 626606.1822 598750.923 709890.5079 510715.5438 650832.6044 673719.6806 840862.6639 700637.2019 851535.6374 757432.388 582256.2682 567374.2486 3373230.672 601200.1418 2644940.231 727045.9904 479882.8365 561171.2663 823660.9981 440094.7736 442201.7567 582724.7497 769523.8027 440102.1247 1826293.922 1238660.104 737757.3324 900939.0117 668768.3401 1892081.629 817664.5122 513276.4391 803277.8636 436352.0397 804426.6662 618846.1248 410900.9418 767300.2157 502943.8065 393569.7896 484689.2015 920326.7031 823714.7373 568550.2697 898481.2028 453822.1027 497623.6236 592240.3941 680509.5994 726170.4466 389031.3603 423726.1111 665259.0676 475404.4836 595866.7776 587277.1208 2448689.412 711036.5188 537366.3124 - - - - - 221.9937 116.9 4 222.0059_54.1 2811315.754 974013.8436 0 875516.1787 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3062685.195 1384521.927 1808928.504 1138799.899 1692711.084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198398.1048 0 0 0 0 0 348776.6225 0 0 0 0 0 0 0 2611001.965 1676121.619 2323272.824 1644687.834 1980303.458 1028915.985 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4504834.022 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 815912.5822 1293825.218 1330310.826 1225017.937 925456.5485 1311268.172 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 681717.8502 0 0 1888926.476 0 0 2845857.613 0 0 0 0 0 1545794.25 981158.5201 1452093.18 1944583.34 C18920 Fluoromidine M+H Unique NA 222.0059 54.1 3 222.0849_85.6 0 0 0 0 604911.0922 568997.242 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 489494.1823 621032.2401 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 510321.6675 617663.0709 0 0 0 0 0 0 237532.9394 217615.6591 0 0 0 0 0 0 0 0 0 0 0 5824442.666 0 0 0 0 0 0 176337.9056 123102.095 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1012705.021 844395.7942 0 0 0 0 0 0 295612.8153 224249.2052 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2192843.419 208674.9731 198352.5962 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 633808.8646 621217.8114 0 0 0 0 0 0 345657.1826 367543.1108 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329267.5838 307355.2443 0 0 0 0 1681623.724 1275308.71 865551.3653 0 0 0 0 1041428.524 0 0 0 0 717010.4185 653899.586 0 0 0 0 - - - - - 222.0849 85.6 4 222.0973_51.8 288514.4559 87355.79552 1746269.836 1666028.359 1617883.472 1398999.986 1117240.715 769479.2377 2552525.213 772577.6835 1905995.547 3316292.559 3968026.431 1615340.465 1553273.79 1292231.387 1969814.351 1181796.645 1264166.831 1160331.02 1402709.194 2437821.738 2679117.326 1939548.474 1499706.231 1424522.164 2453593.415 2085324.735 1112641.298 1561383.438 2319631.295 1695204.42 3135527.782 2011788.436 820300.4118 3549232.37 6175490.318 1964951.202 1395131.722 2046671.019 1132976.871 1869699.379 893146.7352 963942.9354 1550022.261 1770224.088 5275842.437 8193479.705 3516136.651 0 0 0 1433714.919 1330137.679 1193411.706 835328.9788 623883.6575 2075220.424 1116323.715 5299867.245 1062029.262 1401927.361 1255424.462 1119590.419 916943.1043 1109890.711 1194006.071 2143474.578 2605590.953 2661256.16 1169842.161 1574200.983 1393147.173 1463669.951 3926961.249 1014098.069 1222384.179 1783246.238 2007446.82 5400103.63 2064865.229 1679194.963 2410822.699 3987163.321 825124.3869 4966918.723 2040223.836 1643210.067 1599690.428 2125798.09 1281952.799 2646473.317 3850019.263 3294613.014 6463896.599 0 0 0 2530377.427 3556644.189 1616176.09 1587741.647 2233871.283 1904611.984 3743188.19 1071304.258 2046417.769 1046223.341 1591610.421 4363799.016 1477998.719 1180302.018 1804910.63 1352898.734 2451235.926 1193031.98 1471021.061 1540227.785 1467520.054 1552052.518 1576105.883 1706818.989 1491761.853 2363610.102 2345078.585 1588045.71 1440329.7 1412299.158 2866897.569 2008035.434 1726353.7 2299319.778 3352236.485 2308532.138 2909748.239 1471075.664 1642315.071 1584806.743 1725560.888 1386138.229 3223966.055 2083681.281 2648372.616 8825122.999 0 0 0 0 1527340.356 1604293.524 1260802.56 1528847.764 1183775.883 2048174.33 2562040.962 1808180.38 977309.6127 898628.9812 2565182.533 3175009.614 2112156.915 1658077.196 1394345.939 499352.6367 0 3236783.157 1203282.648 1640311.088 1512504.716 1429461.132 1757474.194 1915904.637 1861736.456 2489263.675 2209806.659 3392695.915 1435098.713 2261896.795 742835.4407 3038493.83 3448678.733 3428928.823 1541170.901 1173608.07 2868794.822 2125168.022 1953652.963 0 6005699.125 0 1253292.854 C00645;C00645;C00645;C00645;C00645;C00645;C00645;C00645;C00645 N-Acetyl-D-mannosamine;2-Acetamido-2-deoxy-D-mannose;N-Acetyl-beta-D-glucosamine;N-Acetylhexosamine;N-Acetyl-D-hexosamine;N-Acetyl-D-glucosamine;N-Acetylchitosamine;2-Acetamido-2-deoxy-D-glucose;GlcNAc;N-Acetyl-alpha-D-glucosamine;Pyrimidodiazepine;2-Amino-6-acetyl-3789-tetrahydro-3H-pyrimido45-b14diazepin-4-one;N-Acetyl-D-galactosamine;N-Acetyl-D-chondrosamine;2-Acetamido-2-deoxy-D-galactose;N-Acetyl-beta-D-galactosamine M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=OVRNDRQMDRJTHS-OZRXBMAMSA-N;InChIKey=OVRNDRQMDRJTHS-OZRXBMAMSA-N;InChIKey=OVRNDRQMDRJTHS-OZRXBMAMSA-N;InChIKey=OVRNDRQMDRJTHS-OZRXBMAMSA-N;InChIKey=OVRNDRQMDRJTHS-OZRXBMAMSA-N;InChIKey=OVRNDRQMDRJTHS-OZRXBMAMSA-N;InChIKey=OVRNDRQMDRJTHS-OZRXBMAMSA-N;InChIKey=OVRNDRQMDRJTHS-OZRXBMAMSA-N;InChIKey=OVRNDRQMDRJTHS-OZRXBMAMSA-N 222.0973 51.8 1;1;1;1;1;1;1;1;1 222.1126_105.3 611410.7051 515704.0635 664911.0827 267967.7446 277927.1066 579720.7306 326105.6141 433798.5123 643138.7006 576072.5881 352056.023 284559.3627 338424.9562 436958.8078 225792.54 605391.6047 704834.4797 645428.2615 565628.3244 456432.5254 403204.4532 370901.5907 260190.842 306124.5035 755521.3027 354230.0481 257383.7135 563117.5991 497822.6764 78099.53345 384900.2832 379016.9338 390630.2097 491819.909 195533.1729 632574.3494 402037.5831 144470.9593 363649.7528 459046.068 448172.0598 345452.6843 158488.6623 226664.6134 775968.0368 204271.7124 501155.673 425623.4601 547143.4207 347150.5836 162061.5627 994704.481 492993.1551 673419.7464 420586.258 450024.0801 442817.6316 508999.097 489566.7219 238819.2904 480924.376 578239.5476 526720.1814 670532.9301 369723.5991 437217.7089 619407.2031 270065.465 554241.8046 186213.7571 239666.2696 319322.7537 447703.8425 577515.0511 262369.8562 372246.819 579057.6394 562020.224 126677.9391 609426.7919 187928.1293 419262.829 150529.3193 601496.2321 160907.9917 248478.4735 574059.3453 251309.0555 349035.5841 272153.4478 503980.7743 144699.0675 600820.2665 390160.101 723489.7345 296430.8211 422975.4403 217027.6659 472328.0104 422146.425 500861.8324 478351.9218 467738.4451 236827.5433 522832.6872 480374.7176 369392.5106 574897.8675 696443.9435 114691.307 452266.8374 175680.5233 698490.0464 426490.5179 333674.9839 572974.7147 382502.6219 443504.2401 506689.879 658807.113 531074.19 644020.1767 510851.792 423348.1282 342688.6131 397091.9828 590068.408 261184.0569 0 635980.7397 278138.7631 357301.0672 495324.1618 174177.7529 0 324234.9853 259731.7494 492243.354 462520.2308 442929.4753 488192.2031 473610.5399 524900.6003 698363.6751 443336.6004 607357.7393 425343.83 616632.0226 488489.9765 531797.6098 638204.8188 435275.2077 568190.1206 425774.4502 458585.4768 179882.3399 274084.4965 402113.9434 391493.8922 406372.2987 253491.6005 410043.7347 0 0 99488.41887 396058.7854 345640.4961 449730.0115 376368.9158 722449.1224 334504.9767 94032.93937 418201.2762 840240.0158 437573.7627 159836.172 398215.0762 476005.1804 373762.8662 290498.7817 92390.52202 403881.0811 290531.6364 292856.0286 398237.0856 482196.861 520236.5738 451124.2641 426320.2214 427811.1242 740628.9505 C07934;C14291 Metaxalone;Carbofuran;22-Dimethyl-23-dihydro-7-benzofuranyl N-methylcarbamate M+H;M+H Multiple InChIKey=IMWZZHHPURKASS-UHFFFAOYSA-N;InChIKey=DUEPRVBVGDRKAG-UHFFFAOYSA-N 222.1126 105.3 3;3 222.1127_263.1 406774.304 376115.6317 503551.5059 612579.0697 255772.3586 156480.2368 319675.595 241808.9434 440968.4021 511712.9765 547624.1343 410750.4418 398068.5254 435737.0937 448368.9292 340565.3427 436751.5898 422006.9125 618404.1946 510894.7976 536669.2937 407680.053 726682.8343 588384.2685 735932.9207 638575.9251 422801.3387 461742.8206 441822.3531 263760.4063 469823.3033 429245.7498 643307.2829 731852.3285 548551.3465 636932.1267 291592.226 330142.2183 475492.1757 488392.731 487352.1928 337116.6284 217269.5855 324426.9853 525130.3668 508005.8447 851523.0866 613003.1835 673405.6214 529397.7609 656075.247 704946.4247 714264.0878 359617.5713 619184.6663 353943.2465 678286.1656 521877.969 733471.9534 460607.5596 273511.8723 436772.1297 0 514401.2566 530384.7661 915308.129 720958.7696 524804.9381 563642.4309 409922.877 577553.6116 299365.7818 512668.3519 277476.2218 513349.6322 437179.2997 331182.7178 526260.9533 461946.8433 590598.34 549463.0461 443947.2861 578949.1766 461871.1069 494051.7861 478329.185 574239.9699 279074.677 530256.2227 562638.7498 235491.1515 260542.533 333692.4418 298594.1737 495344.1689 409273.5588 426554.315 509751.854 692053.0833 856376.4115 313369.2511 338408.774 764539.7547 582033.9911 604582.4192 395923.3099 380999.7142 564618.189 372664.9401 308922.482 554019.8275 556918.5088 759235.5717 556632.0867 486167.7855 626656.5649 254497.8226 526776.0025 630599.0383 739563.2224 225842.266 432754.6818 351050.6262 383000.223 327142.3411 375787.4235 375823.7357 551785.1417 339603.3731 184595.2498 448659.4494 231744.8601 438586.1335 769601.6089 624694.962 416529.7735 404113.9465 288755.8413 483375.4472 308224.0269 415960.6344 596530.362 589010.0199 525725.1703 460766.9927 261005.1567 531434.0171 972922.5355 305205.2662 461817.0204 227899.9821 764511.1467 361201.6376 781868.2081 566928.055 377243.0525 672259.7674 584631.0437 516026.9193 520948.8407 428569.4051 544524.8753 367743.7338 279242.8241 509931.7922 643563.9382 412766.9117 482576.8699 433547.4606 399849.3679 550615.0908 655557.7226 850052.378 252259.7912 220634.4558 590437.4303 595659.319 296677.07 537069.5451 403701.5809 487780.515 349619.7383 441621.3202 196773.8906 387973.4654 500281.2619 480013.2888 231212.6046 389291.217 393899.839 442831.3641 C07934;C14291 Metaxalone;Carbofuran;22-Dimethyl-23-dihydro-7-benzofuranyl N-methylcarbamate M+H;M+H Multiple InChIKey=IMWZZHHPURKASS-UHFFFAOYSA-N;InChIKey=DUEPRVBVGDRKAG-UHFFFAOYSA-N 222.1127 263.1 3;3 222.132_46.8 0 0 0 955268.7274 1907024.193 2126411.397 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2352049.721 0 2173351.15 3156710.721 2544856.765 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1545661.674 0 0 0 1955214.957 5050062.711 0 0 633685.6148 0 0 0 4677997.977 1390604.943 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2911768.511 3294529.233 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4221601.993 5106972.545 0 0 0 0 0 0 2992732.763 1672997.149 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2379353.627 1462915.303 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3784601.9 3048363.068 0 0 0 0 0 0 1730844.54 1572628.727 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1939841.815 1869982.491 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2979431.578 3574046.377 0 0 0 0 C12958 Phenylacetylglycine dimethylamide;Ralgin M_[+2] Unique NA 222.132 46.8 2 222.1432_214.5 839510.0917 1250494.402 496896.0243 1057625.854 486520.0226 1642103.417 1755675.468 986903.8582 1499649.823 2055769.874 443056.2444 2386598.555 1640444.591 656476.0326 1471362.638 825867.267 1561843.17 2311814.479 1133490.668 1500600.528 2873478.609 474962.5642 2314109.619 972296.3432 3918372.459 1408843.603 1887976.282 1859424.997 1711644.494 1703553.95 1894417.546 1399011.4 2498944.506 1152228.978 1701293.235 3469381.043 1959430.603 2788006.829 1885040.525 1889847.84 864400.0171 2895118.655 2307568.981 902770.0581 3772012.904 3344791.029 717978.7403 1601336.577 3224226.25 5331047.552 3585540.891 3106494.001 555507.8136 389842.1861 3369495.323 1730208.961 526755.9638 1432963.452 3506752.971 1729454.189 1747568.426 3950831.371 1659315.241 2256941.711 1880939.911 1244391.757 1583511.005 2065106.303 862555.2017 957548.2305 1224765.655 1500424.279 762883.5154 1315202.774 1463573.068 828738.4577 1861982.106 2180169.708 1802387.041 1316729.729 1587637.73 1176387.703 2672208.194 1750820.823 1697171.074 1383337.703 1575699.797 1387127.813 808448.1211 1060986.232 1836323.631 1351793.98 1265363.159 1555726.053 1385585.188 2136211.858 669512.6225 2589664.172 1430804.108 1684620.526 1285390.466 1764937.774 2208518.29 1744463.32 1245663.887 1037872.585 2131337.146 3054480.94 2990931.017 2039314.106 2639141.333 2284728.303 1304713.159 3858680.442 1079972.175 2186218.542 1275669.233 2607376.731 1265211.236 1175155.49 2057016.306 1063374.259 1836507.509 1516431.93 2094874.861 3147344.116 1384731.946 0 3257787.777 3186171.427 2802976.675 1259493.219 3552935.945 1258410.3 2391536.266 2165171.768 1122136.076 1190042.706 1139708.36 2324413.015 1648273.051 939374.9094 1221181.685 1290880.591 991898.3996 561536.6145 1239540.347 1749748.546 1243917.65 2030043.436 1577062.183 1589619.569 2387524.603 1136750.44 3523808.546 2362570.842 2595460.357 2132026.053 2486289.276 2002592.908 2501994.641 3512893.994 1054912.382 800388.4099 929614.3515 1418616.853 2392064.26 1736516.625 1520928.666 2082132.882 909803.4714 1986392.405 1542483.739 1337221.683 2148284.412 1941590.09 1999146.231 799863.6718 1673275.822 3164786.801 2199469.246 2115409.348 1927549.086 3188698.711 1911317.189 0 1432072.124 2790000.938 1955804.437 1058393.144 2533561.896 C03955;C04210 N6-Acetyl-N6-hydroxy-L-lysine;N6-Acetyl-N6-hydroxylysine;N5-(L-1-Carboxyethyl)-L-ornithine M+NH4;M+NH4 Multiple NA;NA 222.1432 214.5 4;4 222.1432_285.6 517653.717 629422.8987 1203996.812 2019333.599 925671.6115 384238.6983 955849.4327 1834567.79 1606650.25 736587.48 703069.0385 987668.9125 589641.6228 1737104.931 1408688.659 1173978.35 1440042.611 1476143.948 0 1423493.422 2323917.051 1876922.963 509436.5439 1307597.717 1305787.228 2253764.26 3608273.573 1334341.623 0 1741838.108 2445366.881 1722647.3 1916595.79 1876997.789 2959622.09 1380952.133 1057121.044 909806.7431 1624816.471 1185057.474 1874731.717 1184775.221 1732327.475 975198.8891 3300412.96 4226870.364 1586235.479 2152927.631 1812194.3 3126160.445 1614514.127 2231218.538 1858078.273 2485424.619 2833015.171 2442130.647 2312423.142 2854102.686 2667735.696 1903768.369 3073340.881 956544.568 4441886.748 504891.2246 596904.9558 754984.5067 866235.9606 763005.374 618294.8016 718250.8576 793221.1481 554898.2729 496130.2672 526878.5134 1567836.763 1251154.14 848589.3017 1359360.916 840374.9656 1117117.411 1922467.267 1122692.632 678051.2304 1374131.532 1107169.22 1301096.506 0 987076.5335 553938.1482 574976.2851 0 780325.4461 778621.7662 1172624.025 1284629.141 730418.3085 519673.9687 1613950.221 1244014.276 2663104.803 1129528.296 696686.4123 2396504.408 0 2510311.238 0 557503.616 2450128.526 1780697.601 0 1182328.409 792402.9878 0 640549.8813 1832467.313 2053687.433 1421467.418 207583.9706 2274987.397 805050.5756 842749.7033 1414992.141 1418149.935 0 1424830.346 502508.2587 2657463.946 457597.2666 607142.1474 1552601.72 2680625.732 1672783.785 1641115.268 1627086.343 1732926.417 1680688.054 2209212.43 1262990.391 0 0 1218725.412 483025.9367 1559083.309 2252088.813 1624058.571 1128509.314 2761217.394 1210791.623 1649796.02 2401837.191 1365795.772 0 346695.8617 2166651.65 121088.678 2931860.496 1420278.518 1043912.086 942643.335 2446807.834 1384769.626 2413045.069 1216643.849 679313.7089 619005.2391 1264942.435 0 1964079.697 1097318.864 2180131.381 1293222.341 1830309.991 0 1704116.442 0 1181478.815 1767588.546 2319078.184 1251604.819 1505524.042 0 791548.8405 1288499.085 1870754.815 2051566.929 1454120.126 872700.1919 0 2794245.401 1856084.829 1603470.481 C03955;C04210 N6-Acetyl-N6-hydroxy-L-lysine;N6-Acetyl-N6-hydroxylysine;N5-(L-1-Carboxyethyl)-L-ornithine M+NH4;M+NH4 Multiple NA;NA 222.1432 285.6 4;4 222.157_10.4 276405.0361 346706.0001 231223.5825 0 93571.90197 153011.3147 0 0 219925.2945 237661.8746 315054.9361 226228.4062 141095.9412 186798.6193 177689.5391 263918.3953 171050.751 232064.2357 254772.2705 161224.1748 199393.7943 41685.04491 146403.3972 165131.4086 105263.383 0 162538.9343 201950.5239 223778.9111 176499.2365 190160.5821 211701.3861 146041.7246 182117.9974 0 186669.288 119058.2842 248914.0193 146744.9227 134812.3266 223302.2052 210728.802 160041.3461 127966.8684 0 235985.4425 0 49498.5378 0 0 0 0 0 0 174453.5553 346839.9252 0 212970.1932 212671.0127 213379.0732 108057.5703 149475.5466 243997.3463 386368.0781 323370.6409 183410.4491 272777.7965 0 212391.0652 157788.49 219633.3699 151057.6415 0 158135.3969 217424.4207 211289.0838 178281.6408 196050.8245 211620.6755 227109.6765 216333.1243 189964.6387 129597.1404 184762.8161 188044.8972 111274.4728 169073.2929 127826.2769 228774.0461 175646.7155 145510.6928 194289.5775 135902.013 0 0 180315.7119 0 128265.2149 173737.1305 103953.309 138600.4596 0 0 0 104156.4622 168309.1745 151569.7227 108993.5538 259504.9713 143833.1654 204726.1289 173585.5791 101769.2959 268984.8341 345260.2604 192544.375 220643.2053 169773.5511 121053.0439 260999.1003 233378.633 128063.4564 264682.8211 226510.4743 160700.9244 105455.341 47088.54341 237954.9262 184919.3892 236788.0737 127322.4353 203815.4261 265266.7122 77851.14454 181769.3524 182354.6382 246873.2122 197126.2467 155046.1063 162027.6961 172769.2473 0 139322.8854 176991.3007 331863.3063 96547.36367 130753.9887 131252.0624 117102.5416 104138.2336 121908.2504 103855.7016 146262.506 125860.4995 114829.8474 144609.0721 129637.3655 126409.3934 131748.0037 126278.6113 127620.0162 129928.4268 123635.7824 137120.198 131459.519 140365.5841 123662.9694 102806.7794 109083.2538 123063.9661 110489.1613 123754.659 127682.0311 139188.723 137246.1824 114977.3326 134176.8902 128808.4274 126468.2098 130619.1197 119578.5167 654746.4823 102936.6731 131519.3127 122098.5597 129704.8889 98925.96299 94876.8712 91920.05866 78601.78603 103638.0276 C02571 O-Acetylcarnitine;O-Acetyl-L-carnitine M+NH4 Unique InChIKey=RDHQFKQIGNGIED-UHFFFAOYSA-N 222.157 10.4 1 222.8679_58 8182607.171 18251354.45 18020268.93 18224154.82 7884450.877 8139538.741 6307744.104 8427285.396 6638677.368 9278489.624 9424497.168 8375993.388 6727211.841 7531892.811 8487910.04 10889047.86 8004581.91 7708227.59 8512082.968 8455437.44 7815340.65 10181847.13 6972062.042 8575928.588 8473417.599 8921539.09 7481606.731 8032587.343 8659549.931 8040765.767 8402537.173 9050479.308 6354269.313 8461048.505 9946374.717 6990494.018 5796598.682 8068363.143 7495846.645 8607890.002 9174881.005 8497494.645 9429107.044 8606625.415 8758769.426 9064789.182 19731638.2 19514629.82 22881653.22 19119033.3 15623952.94 15070496.89 8621476.383 7387451.826 10041774.77 7948490.048 8668488.891 8791424.212 9259858.144 5757815.244 9888165.88 8665882.594 12600013.92 13996283.04 8633189.044 9130949.895 8791199.248 10958687.41 7402412.756 7772855.396 8864843.412 8103602.363 7412659.62 5996945.178 6911598.766 9063903.778 9469476.17 6105620.33 6391781.193 8267527.49 7358560.334 8186143.603 5914105.684 8378014.9 8740098.576 8855986.704 8865779.327 7245178.955 8800771.609 7199841.923 7916998.138 8670836.127 7666723.834 6940677.989 19001717 17635812.23 21173276.08 17932110.52 18281410.78 17895121.18 6610433.684 6278413.216 7955467.445 7167397.336 7380118.173 7424021.076 8569356.681 9877023.527 8379932.511 6184123.706 8988796.419 8194696.738 11188644.61 9060066.745 9691543.882 8596252.792 8222187.777 8984731.64 8747220.653 8931881.666 7126082.163 7443740.335 7150612.381 7787628.733 9011766.68 7976244.726 9304984.638 10341072.76 9664705.658 8074972.853 9051560.361 7737467.698 9095378.488 6324644.293 7634659.106 7559862.535 7413382.961 7112594.146 9146718.922 9290406.107 6638840.456 8006604.341 18979511.61 20264235.46 21715748.59 17322489.77 16950625.9 18197464.36 7005978.979 6812185.425 7925576.255 7043013.137 9972006.798 8515511.076 8300464.425 7943932.45 8954469.853 8184273.096 9170507.946 8567278.015 7629674.08 9514328.243 6528096.914 8108758.287 6676650.053 8202148.434 8946068.575 6788688.11 7595904.327 8954040.283 9167122.02 7881576.202 7621616.458 7740717.43 8226846.911 11640562.11 9458037.262 9189815.401 11174986 7664791.018 7634464.357 7790509.327 9158645.281 9341704.812 7721748.73 7426581.888 6926432.745 19353854.65 21202882.27 18437375.43 7445862.23 - - - - - 222.8679 58 4 222.8994_158.6 0 0 0 785217.3041 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 634712.9977 0 1012685.723 0 639072.1 0 1294671.549 0 958095.4095 0 0 0 0 981033.7542 0 0 0 0 1340988.348 0 0 0 1159082.854 0 0 944056.199 0 948836.325 2934916.893 2518154.114 1374630.093 1293321.376 1686162.511 1977527.777 876549.501 1375015.774 492190.995 1385178.775 0 1499624.097 1466143.206 1230562.71 0 0 0 892716.8097 1873339.184 1080390.897 1241125.527 1705276.612 1646516.106 1294328.993 1836712.433 1179300.438 1584840.444 855782.9616 0 1254145.462 1199487.446 1083670.701 0 899886.9113 976842.5806 572030.3543 968774.0708 1112445.34 634392.2333 1384647.369 1305622.787 937672.2195 1341234.348 1061052.151 872964.6184 997721.8627 1355981.266 1178654.943 2397459.646 2261928.807 2079950.981 2357249.237 1279247.433 1614583.083 0 1135923.885 0 1193257.307 0 0 1082036.361 0 0 0 0 0 672517.5787 1323555.722 0 494264.4231 0 0 1415559.814 1270306.74 1222007.428 1239928.107 2144344.874 715623.2972 1219842.503 0 1028807.954 901196.047 0 0 1412060.904 1493726.185 1342547.001 1263371.198 1125754.857 1166317.346 922316.6627 0 779016.8398 0 1675046.378 1919375.507 1682576.534 2063590.353 1946089.315 2389946.899 1479503.042 1514410.068 0 1465122.554 888952.6426 1084255.743 945651.8631 955700.088 559583.6973 562397.1004 0 832560.6533 0 0 0 0 0 481969.3976 933748.4825 1557569.362 1491370.404 0 0 0 1220519.281 0 780268.0516 0 858517.8545 849746.1635 1251397.352 1298566.878 660289.5497 923223.4518 0 0 0 778418.602 978636.3312 2026550.718 1767576.764 2224733.019 1281786.314 - - - - - 222.8994 158.6 4 222.9163_68.7 0 0 0 0 1896593.199 879715.0127 0 1273719.548 1449256.79 1939500.224 0 0 0 1014566.372 0 0 1227773.241 0 0 0 0 2022886.605 1789702.202 0 1882756.4 2429033.742 1307294.94 0 1071001.469 0 0 0 2238422.131 1138889.798 2131468.078 1440008.759 2115871.723 790133.1669 1750471.753 1080900.433 1245310.174 2726115.324 1744958.926 2678387.852 1893295.847 2586426.691 0 0 0 0 0 0 297080.3486 184418.4392 0 2159609.829 0 0 0 0 0 0 0 0 0 2150679.201 0 0 1178646.973 1363604.834 0 2438861.588 1698870.517 361305.7243 0 1756351.909 1095371.415 1291381.17 2016857.44 0 0 2179550.163 3045112.068 1910746.09 0 0 1139234.079 2639288.794 0 3167183.235 50584.83645 0 302832.2872 635640.4318 0 0 0 0 0 0 627718.6396 623170.1108 0 0 0 1449575.12 0 0 2376440.834 0 2024822.985 0 0 0 0 0 0 1824305.993 1272056.979 0 809907.6685 724083.9155 0 0 0 0 1688237.455 0 1936640.235 0 0 0 0 794155.1275 1804034.077 1198840.774 610201.6624 1008318.711 1447764.584 1115388.655 686266.7301 660926.404 0 0 0 0 0 0 616151.3243 552866.7407 2436221.723 1527021.646 0 390671.2354 0 1075606.038 0 0 0 0 2015564.177 1255440.042 2191548.001 0 0 0 0 672447.1119 557985.9973 2209102.315 1670857.065 0 0 0 2976302.724 2329543.722 700899.8188 520270.3509 0 519162.6295 807969.1082 2691933.144 0 0 871139.1543 1305815.812 1222179.335 0 0 0 0 - - - - - 222.9163 68.7 4 222.9563_82.4 1593972.709 1084847.894 601929.3036 191389.6499 0 91277.13151 113144.4226 188820.2214 441143.7752 196081.4414 232610.5104 194328.8596 258384.7601 201797.676 0 358083.496 494326.9553 526495.5126 165936.808 0 0 258506.6102 113923.8963 86112.46587 46176.10814 0 1329920.241 0 582808.434 0 157596.1431 242450.326 0 0 0 0 684083.182 0 0 0 0 629864.5585 115973.7697 0 0 351949.9532 599516.5596 237617.3633 491215.6888 0 289782.8166 0 0 0 603734.7568 0 0 115471.8961 0 0 0 199924.9932 1018852.933 0 0 0 0 0 975534.0602 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 837764.5173 0 0 0 0 200400.5406 0 0 0 0 0 0 0 268797.0748 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1100874.551 0 0 0 0 0 0 0 0 350864.3723 585261.7358 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 515587.3103 0 0 0 0 0 1115895.81 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 222.9563 82.4 4 222.9721_67.4 2845006.099 0 739590.1525 0 1056864.855 161671.6527 1425727.704 1828473.573 0 2504441.547 2800551.54 2659618.83 1740628.816 2053466.799 1095961.921 2023679.996 764240.4923 0 2331489.275 2621172.59 2930774.498 2298612.325 742893.6116 1763749.034 0 0 605157.0162 2756023.671 1780358.518 1093412.085 1466826.578 1692864.873 1529877.133 0 1580511.295 2278871.769 1962553.806 1685696.56 1165432.263 0 1747475.092 1300279.072 2602662.305 2223187.681 1462973.3 0 570738.3697 0 0 0 735962.4849 0 532332.2178 375664.6076 2540044.489 1992576.209 2078679.88 2260282.604 545525.4225 3597647.843 903304.6987 1227226.425 2751774.259 2248704.869 904948.8476 433538.341 1407966.89 593979.7316 1188740.906 1166408.37 1615980.237 2652514.305 261671.1973 364992.4083 1053399.663 2185586.311 0 1669771.419 699550.442 1145043.364 1740974.368 1104949.416 1484027.926 1790032.653 934038.297 1947470.132 587275.7117 1750481.031 812126.7313 1328659.114 521455.8309 595175.3201 612423.6 1396255.72 0 4803034.839 0 0 939295.5 0 618045.1286 416736.914 1302866.395 1449548.352 0 1442014.557 2406675.826 1988375.049 1348044.909 655591.7515 0 1375674.176 2981146.97 1507309.41 622940.3119 1488737.107 1154112.109 1561892.327 785816.1832 1784678.1 434623.0783 631394.7853 838240.6247 587444.0798 1769348.86 2870862.482 573217.0855 0 2353885.753 1625159.797 2893308.34 0 793178.7557 590963.7747 2254709.689 626871.6545 2531184.633 1350853.317 2226004.396 0 531325.1536 595380.2481 0 0 0 0 0 1389336.136 493409.8858 514619.4294 690370.2499 1269730.971 1226948.452 1995624.668 1517782.191 1122705.915 0 1431074.615 1306135.263 2343737.308 651376.713 1953176.671 3210479.581 0 0 1488498.682 633974.5295 1108300.391 486436.5401 1382446.834 774280.228 684080.1971 1186955.684 1914747.899 895435.967 2499544.608 789758.7015 1231930.77 0 761160.7567 917783.7126 1774409.987 0 2745893.895 2159075.184 584675.4324 591480.691 1376872.701 0 0 1633679.941 - - - - - 222.9721 67.4 4 222.99_78.6 517313.9596 3743674.196 966960.1868 1256366.388 0 0 0 0 0 0 0 0 176545.2202 0 0 0 0 0 0 0 0 0 0 0 0 493810.8258 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1020232.56 1471424.283 3506443.908 2449968.665 904808.4911 1205079.911 1886091.785 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1044215.467 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 902766.7511 849704.1627 2453038.872 3268228.955 1325427.357 1596340.731 0 1213058.638 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 888738.66 716184.3042 2720762.195 2278783.645 983091.1291 842747.3378 1190030.629 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1051304.538 1162037.559 2467441.172 460623.2396 C06675;C06676 3-Sulfomuconate;4-Sulfolactone;4-Carboxymethyl-4-sulfobut-2-en-4-olide;4-Sulfomuconolactone M+H;M+H Multiple NA;NA 222.99 78.6 3;3 223.0401_59.2 0 1004752.379 476773.825 429055.4363 120347.7845 608809.0961 0 0 0 111593.3228 0 0 0 0 0 777958.1336 1291880.719 0 0 0 0 0 1530192.969 710151.5988 170234.785 412169.4843 2331330.874 0 834370.6159 0 0 0 0 0 0 0 0 1213935.362 0 0 0 0 0 0 308936.635 1533916.508 453368.4638 1000421.586 1013271.977 523330.3169 939310.6349 1042227.073 636549.5738 480542.1364 0 0 0 306658.3885 0 1117312.3 0 0 0 0 0 0 0 421373.9752 0 0 0 0 0 879340.7472 0 0 0 0 0 0 0 0 0 0 0 0 1108028.232 42394.24875 0 111861.5245 0 0 0 1224389.103 751190.7609 767088.5324 439323.7593 558530.6827 586342.1815 643925.2164 655469.8279 325704.0769 0 0 0 0 0 0 0 6112902.707 0 646490.3912 0 0 0 0 3922922.345 0 0 0 926376.0232 433881.2901 0 0 0 0 0 0 0 2917344.119 0 0 0 0 0 0 0 147448.2073 0 0 546015.9545 676237.242 643611.9786 522143.2187 548559.2333 715887.5973 571203.1172 1248612.297 488654.1015 702079.7621 155728.7412 0 0 5603562.672 0 0 0 3761158.807 0 0 215183.4762 154937.4465 0 0 0 0 0 1114455.226 659123.8816 0 0 3829750.166 0 396849.922 155459.1453 0 0 0 0 1105602.192 0 0 0 0 203254.7858 2201846.641 673840.7283 406587.6831 0 1310234.501 0 C10066;C10070;C10081;C10087;C10362;C16838;C17671;C18977;C18978;C19357 Gentisin;17-Dihydroxy-3-methoxyxanthone;Isogentisin;13-Dihydroxy--7-methoxyxanthone;Mesuaxanthone A;15-Dihydroxy-3-methoxyxanthone;Norlichexanthone;136-Trihydroxy-8-methyl-9H-xanthen-9-one;Kigelinone;Alternariol;Norrubrofusarin;Demeton-O;Demeton-S;3-Carbethoxypsoralen M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple InChIKey=XOXYHGOIRWABTC-UHFFFAOYSA-N;InChIKey=FVIYCYAHKMJVJK-UHFFFAOYSA-N;NA;NA;NA;InChIKey=CEBXXEKPIIDJHL-UHFFFAOYSA-N;InChIKey=RVRLLYKHCMHGKV-UHFFFAOYSA-N;NA;NA;NA 223.0401 59.2 4;4;4;4;4;4;4;4;4;4 223.0577_106.9 0 0 0 0 4390244.342 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1065188.133 1399753.04 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1627569.366 0 0 0 0 0 0 0 0 0 0 0 1417087.503 0 0 0 2431669.967 1485300.809 1596454.599 0 0 0 1717145.727 0 0 0 0 4275203.654 1056755.643 1136028.44 0 0 0 0 0 0 0 0 1998740.02 0 0 0 0 1737665.606 0 1936171.726 0 0 2658886.652 3703339.14 3216458.382 1776062.719 0 1769164.672 0 0 0 2126340.618 1655506.151 0 0 1825014.817 3491670.254 4071021.41 2121552.314 0 3605102.797 1664927.19 2269719.134 1375012.363 0 0 1334542.74 1412190.742 979033.7972 0 0 0 0 - - - - - 223.0577 106.9 4 223.0637_26 9033065.152 3632466.593 5146498.282 4282665.49 16253004.63 17938021.39 18645836.62 7022233.778 9020642.138 17818620.88 11293455.67 34737894.81 4882516.59 6409911.775 21026214.73 7438655.448 23703067.3 9602646.875 8156901.375 15650341.61 13001858.69 15741876.16 26682013.88 29087370.72 30927275.01 31427679.69 11048767.7 13144082.61 10322778.09 15539836.15 21900873.16 25481703.83 20369615.94 36585106.3 28173645.95 13570500.22 27926321.45 18966517.25 17670146.21 28354439.14 25050134.92 35551615.5 22573882.2 25604908.96 4269055.334 7755713.489 10390138.22 11519539.99 29131566.15 0 0 0 3161475.268 5364859.866 4308730.357 9808322.718 7381071.373 5972660.48 8218336.657 18127789.94 9934250.076 19630146.35 13463411.86 26120557.89 12548646.96 13375745.19 31605023.44 27848216.91 15502950.92 38716350.04 20322688.43 30798976.01 18816724.25 21346337.73 22267973.18 39296635.14 19882564.8 12159918.63 22850548.6 16753022.51 27037183.41 21080229.16 13587178.83 23956658.91 13321108.91 22048702.7 12438881.79 27773761.33 29002441.24 39318637.85 26842171.83 25215920.57 29510453.35 32613187.37 3798436.972 4539585.255 11047151.58 2273075.022 0 0 2688662.867 7868493.598 15732111.15 22489947.72 24554293.62 46368047.35 23579963.01 30367233.96 16531116.36 22969819.8 10936796.33 3748138.757 17494716.49 5559954.678 3422532.899 18624276.18 14396113.79 12097810.88 10627533.03 12088866.03 22181084.1 31049771.49 35863659.27 29926937.1 21410180.62 18720035.83 29183005.21 20427768.47 30587938.71 9405666.169 22989176.52 27489946.94 19539862.12 36410849.75 33523447.76 16320447.78 26597226.91 20474115.81 30091234.36 22636728.31 11426746.46 13497563.37 4255588.801 4397212.752 13103985.75 5125213.071 3769254.385 3744654.53 6321139.237 11419430.55 7892203.701 19379598.25 19924109.35 8096604.676 12193703.51 12641756.9 10194955.95 7626507.095 13278848.27 22371366.73 11315161.17 16138357.6 20515244.77 19391741.4 16430573.36 23442560.85 11960451.9 31423735.53 31546434.7 20098473.63 13063855.19 19060982.02 13929181.59 35664942.84 27888321.28 48841415.93 16811160.75 8166026.131 30464688.82 24841575.49 17137510.64 25583093.77 21204260.71 27849741.78 16728481.52 11264697.08 15060476.6 10327048.61 10310433.8 20751901.54 25425044.51 C17214;C17215 2-(3-Methylthio)propylmalic acid;2-(3-Methylthio)propylmalate;3-(3-Methylthio)propylmalic acid;3-(3-Methylthio)propylmalate M+H;M+H Multiple NA;NA 223.0637 26 3;3 223.0747_178.4 332548.9243 377183.9428 863568.9796 1152411.899 675950.6262 853461.2781 0 0 574242.0053 366494.0578 1477890.546 460307.5322 499116.4186 0 1211896.607 753083.6283 0 225566.2716 0 0 0 1876703.963 462362.9377 587745.538 618314.466 667987.434 0 0 668109.6295 0 3287567.072 0 0 0 0 0 750022.2946 719101.8218 0 0 0 0 1324521.597 0 1042402.437 605921.5799 717321.7501 0 0 1392200.665 258561.0945 2511668.693 0 0 1025085.23 0 0 0 0 0 0 0 0 0 0 0 0 934596.6292 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1009518.329 0 0 0 0 466181.1539 0 0 0 0 0 466911.9408 457641.0512 561890.6222 0 536278.5772 1006441.16 0 0 0 0 0 0 0 0 0 0 856985.4122 0 0 0 0 0 0 0 0 685845.506 0 0 0 0 0 0 0 0 0 0 2902898.271 0 0 0 0 0 0 0 0 0 0 299068.9047 300647.7083 0 492693.1848 508196.2191 514872.1144 427936.7942 0 0 0 0 0 0 0 0 0 0 395109.3237 0 1499240.348 1749866.855 3101636.076 596815.6607 0 0 310209.3853 0 0 0 0 391048.5057 872200.2748 0 650401.25 1277175.335 1270273.772 0 0 0 483853.5895 1054782.118 356402.3754 0 0 655544.2897 472712.6496 237945.9298 522763.6134 0 0 890005.471 C00542;C00799;C02291;C07584;C10043;C10405;C13699;C15608;C18253;C18507;C18646;C18906 Cystathionine;Isoflavone;L-Cystathionine;Phenindione;2-Phenyl-13-indandione;Flavone;2-Phenyl-4-benzopyron;2-Phenyl-4-chromone;Tectoquinone;2-Methylanthraquinone;9-Anthroic acid;Anthracene-9-carboxylic acid;A9C;Flavone;Phenanthrene-4-carboxylate;4-Phenanthroic acid;Acetamiprid;Butoxycarboxim;Aldoxycarb M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=ILRYLPWNYFXEMH-ROLXFIACSA-N;NA;InChIKey=ILRYLPWNYFXEMH-WHFBIAKZSA-N;InChIKey=NFBAXHOPROOJAW-UHFFFAOYSA-N;InChIKey=VHBFFQKBGNRLFZ-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA 223.0747 178.4 3;3;3;3;3;3;3;3;3;3;3;3 223.0844_45.9 5142748.99 0 3661922.359 8818809.537 0 0 4392959.063 13436983.61 58964456.49 18550009.63 25469219.12 11197322.1 43550622.54 9877503.089 26099116.32 19295807.43 8455737.854 28768978.33 24685695.46 4796780.734 25014128.61 6650516.701 1197665.785 10275017.14 0 0 71792606.71 15303755.76 17032767.37 0 30072767.45 17283876.01 67344887.37 37813445.29 34130573.6 57911012.23 5788922.631 5239659.072 2896755.715 9473281.938 18585122.77 27528822.27 21672670.2 15259467.69 456918.129 308282.1856 1894642.309 0 0 6067557.127 6107223.354 4895299.388 4959463.538 5506683.264 11406412.56 9184406.408 19802745.36 11431562.34 12889959.85 17292569.56 5688535.322 6767935.397 6450410.611 11167331.44 9575555.094 12290600.1 33500099.11 5311987.936 84035832.9 16697878.54 9773169.538 10420693.5 5628794.828 5333631.582 24731341.26 50782049.81 24026944.16 16307060.82 13946580.16 23351175.59 27176000.31 9706522.995 10320666.37 27752028.18 22317992.15 109372598.4 16772652.09 60282254.58 10676598.81 16516519.02 15827357.17 17738887.81 5639237.394 5593993.494 5522615.948 5402912.611 6242704.724 1718040.219 1084044.617 1121804.218 1245374.43 1352397.498 7362054.886 47150289.12 47436468.53 12647089.93 21163989.46 16907839 3169812.473 14776825.08 32690215.11 10747922.08 16744507.38 10120823.19 30576142.76 16297527.08 14065878.11 18109062.47 12964323.29 15221842.1 1359999.189 1389410.049 11934787.62 7193515.501 38937977.36 65760075.53 8014949.247 33131112.45 19461830.34 68884510.45 44679701.3 58854808.35 84372494.11 23629160.04 40239054.81 11775928.06 26794977.64 27227152.77 8581717.692 14020817.86 1626743.358 1507398.299 1464295.47 841923.4597 1989349.597 114403.4037 0 0 0 0 5072019.418 9109202.808 55003201.32 20406346.98 36159024.09 24523516.27 29200763.21 0 14558807.36 57052330.09 16208887.16 45468719.36 0 0 0 25369886.34 11757353.31 0 0 22658574.19 19130544.09 4775691.688 24685527.91 54755737.19 26355366.57 32467349.58 45098502.99 28583718.71 70524970.2 7274870.846 44010721.96 23612578.94 30239543.92 30178548.6 41674385.07 0 0 0 0 0 0 C06537;C06570;C06973;C07815;C14759;C17206 Harmalol;Tetracycline;Doxycycline;Fluticasone;44-Diaminodiphenyl ether;4-Aminophenyl ether;44-Oxybisbenzenamine;44-Oxydianiline;Uracil 5-carbaldehyde;5-Formyluracil M+Na;M+2H;M+2H;M+2H;M+Na;M+2ACN+H Multiple InChIKey=RHVPEFQDYMMNSY-UHFFFAOYSA-N;InChIKey=OFVLGDICTFRJMM-WESIUVDSSA-N;InChIKey=JBIWCJUYHHGXTC-AKNGSSGZSA-N;NA;NA;NA 223.0844 45.9 4;4;4;4;4;4 223.0952_10.4 16297947.19 6890361.482 0 0 0 878822.016 708520.0089 0 19829499.86 587582.1409 683988.7694 0 376915.6901 7759015.69 489857.6802 11246180.76 489363.4931 520067.9526 466199.5045 3575478.261 0 6962407.777 0 7179358.984 601101.2455 337445.2445 0 574935.0705 642740.6232 521007.9376 0 0 0 0 18849689.25 0 563856.0144 550482.0772 507300.4241 0 11132947.06 20990670.59 506499.7725 6451134.891 569636.9734 422320.4985 0 203705.1862 5169650.544 1507164.406 678532.3722 830260.0936 903766.4307 1960265.438 1427986.812 997720.0914 1182571.786 833640.612 809089.1308 14544368.22 2464766.063 967562.9605 3616611.009 1569835.798 1146410.65 1037128.175 959331.8599 1237821.359 865917.9821 1133787.822 7299822.68 1051241.888 2400359.037 777197.9374 1215935.4 1029393.643 1439392.182 946263.1412 704485.1676 868693.5036 20552146.89 1167645.648 0 21309637.57 1267759.277 650632.9797 1022489.607 1339131.625 1489022.356 1419516.07 876914.7828 951229.6157 4928624.955 762824.154 886645.4114 1170703.632 2075814.345 1214301.089 552741.2246 417461.552 428877.8143 428554.6047 2402474.946 17857706.13 11873697.41 3938400.05 520988.6204 530301.2557 2000728.573 5527653.056 508366.5772 478880.0951 7358646.897 444556.9014 8262323.099 7223460.561 390150.1047 567845.1129 509747.7853 400960.9933 474904.6823 493902.7358 510118.8813 517878.7235 407060.4621 24343878.59 4949386.438 477586.5069 5738193.902 17114289.99 524694.3326 0 405707.0862 512794.3335 30558970.47 3702507.444 386506.6167 7787675.386 477458.2164 606306.1207 535254.2628 408467.0658 814039.5694 441320.2133 461444.9555 352709.9032 209178.3334 1287116.737 0 0 292239.6438 329934.4804 213378.4645 315998.3105 21359715.37 0 228519.427 199703.3978 173433.9899 100529.1205 179473.5156 207531.9563 691634.0276 196747.8301 80973.61089 0 165864.1571 0 0 0 0 3581947.162 0 239105.5644 11233063.09 179316.5943 26332002.28 10603547.47 102315.5595 285642.4638 326606.7108 10200401.89 127019.6448 17693666.2 872830.1737 2358764.455 0 1416800.756 879694.7252 1632412.818 10936911.91 C10429;C10449;C14175;C19228;C20225 Apiole;Dillapiole;Dillapiol;Diethyl phthalate;Diethyl 12-benzenedicarboxylate;Diglycidyl resorcinol ether;Coniferyl acetate M+H;M+H;M+H;M+H;M+H Multiple InChIKey=QQRSPHJOOXUALR-UHFFFAOYSA-N;InChIKey=LIKYNOPXHGPMIH-UHFFFAOYSA-N;NA;NA;NA 223.0952 10.4 3;3;3;3;3 223.0962_107 935997.4752 556637.625 454644.3084 607698.8111 394227.4879 611191.7102 785939.2497 443771.5716 307449.9954 334421.8357 749701.8848 584209.4335 476397.6729 374976.3242 401657.7259 527551.5142 516863.8334 789257.5293 649838.6206 525812.9556 372607.5063 211085.2304 558456.6206 319389.5402 518051.0424 577177.8167 346322.4348 742522.1214 781022.6671 980912.3603 511820.7407 551681.0785 426268.3847 478900.3827 506778.6662 1293571.506 445052.454 393024.7516 746950.9913 297665.9578 400374.8071 342056.9844 479010.8563 484513.407 369758.612 506547.0281 726111.4519 655283.3891 1104794.97 642948.6676 338531.0871 759802.539 507096.4897 784260.4944 822334.3724 840857.4195 545052.6595 802835.8563 468381.9571 666112.8388 726007.606 1091122.784 713922.0914 776435.0111 590170.7201 822362.1395 309589.3542 791023.5857 312134.2661 581337.9763 587573.4934 482597.0849 490506.6743 518730.6889 691109.6363 222338.7963 590594.872 0 600988.2053 647850.1583 327240.7569 639096.2891 576079.538 288267.6686 542961.88 280782.03 262404.6594 549086.7312 546169.9821 253234.6867 455582.1448 343441.0286 454100.0274 401805.7902 800942.8668 922236.2492 611037.4684 793234.0766 634298.7783 773418.5419 658465.8618 578777.4917 518218.4947 625020.0488 424089.6349 892459.7986 514991.1693 589860.1839 357265.9491 585271.0137 353987.9221 383313.7236 713089.0542 460347.3582 452978.7267 730452.3218 528737.7233 594957.7221 271304.7779 484036.1566 405557.8646 563356.0951 603134.8751 430110.9561 302360.8558 236735.0796 181384.4884 469042.6815 949196.5714 885580.6064 398593.1557 0 520004.8809 571071.5255 159048.4085 337500.102 435186.1856 321959.7257 685859.2565 570854.1847 515986.6106 384389.2734 1144812.444 814671.7242 682672.8304 768159.4817 738720.4009 656400.0963 706955.6953 650431.6251 321460.9501 725352.3712 541004.7656 617299.2348 320347.7383 647851.5273 588645.1387 705564.2885 349581.5154 289793.7206 330138.0496 538632.5592 659364.4916 700643.9012 0 781043.15 321162.0521 530326.8178 622060.4686 466166.3998 754571.4837 760023.2452 669648.2218 429568.4316 417547.3837 350294.4712 848426.7495 461228.7601 711804.4851 368543.639 82849.98689 549941.0825 306638.1109 806025.9333 531151.9143 455239.1547 471356.3559 674591.4685 588521.7839 389741.2436 1127659.158 C10429;C10449;C14175;C19228;C20225 Apiole;Dillapiole;Dillapiol;Diethyl phthalate;Diethyl 12-benzenedicarboxylate;Diglycidyl resorcinol ether;Coniferyl acetate M+H;M+H;M+H;M+H;M+H Multiple InChIKey=QQRSPHJOOXUALR-UHFFFAOYSA-N;InChIKey=LIKYNOPXHGPMIH-UHFFFAOYSA-N;NA;NA;NA 223.0962 107 3;3;3;3;3 223.1171_31 0 0 0 0 0 0 0 657715.7452 0 786685.8294 1899308.246 1105624.85 0 256932.8622 0 0 0 0 865992.3718 567736.7546 0 0 0 1535093.418 0 232922.8214 882441.126 1363529.562 0 0 0 1018799.173 0 0 0 0 0 741379.2833 0 992299.594 455502.5737 1003377.429 0 719066.1152 0 0 0 0 0 0 0 0 517065.9272 536593.3411 0 0 0 330991.218 0 0 276190.2918 715112.259 1287371.852 0 0 733994.985 0 0 0 0 908646.8279 1021538.763 0 860321.8933 0 0 594307.4638 0 0 0 0 0 1042680.878 0 0 0 677738.4251 0 0 0 0 0 0 780292.2043 0 0 0 0 0 0 1361158.271 1309915.591 923588.1259 0 0 0 0 962543.1226 2350312.743 0 0 0 0 1309664.606 0 0 575522.9547 989509.054 0 680684.6727 731685.7304 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 677565.3743 0 0 0 0 0 0 0 528331.4655 1377326.553 1074090.421 851720.821 0 0 623360.344 0 0 0 760160.7125 0 1318925.176 1273110.7 0 0 0 773526.9294 0 0 256824.7122 1150863.367 794894.7299 0 448851.1405 0 1842030.849 0 1468864.296 914020.2022 0 433829.0571 1455174.488 769338.8037 920150.1919 0 0 717748.8611 545311.4339 0 0 0 0 C13708 IBMX;3-Isobutyl-1-methyxanthine M+H Unique NA 223.1171 31 3 223.1189_88.6 0 0 0 0 387403.3606 262610.8718 357265.4276 1586077.898 1983521.183 3818037.457 3033116.151 4834167.798 4438615.183 2410651.523 2253952.257 2200462.154 3313676.261 720377.4966 1054781.378 506265.3709 1215165.529 2312487.411 2788772.651 2142663.977 417524.213 342544.9803 1037762.085 1877729.083 2372465.371 1513915.705 2045651.045 1200805.783 2407769.427 1383255.032 942510.9651 4947471.586 3678156.284 1826329.845 815723.5648 1432759.33 1636301.339 2995789.554 2493529.772 1589214.696 461599.3983 301823.3662 0 0 0 0 0 0 485068.1897 0 1964143 1583846.777 1407327.882 1515547.382 1451832.723 3139033.771 466523.3712 1400893.02 1066039.772 1371812.784 1222741.31 718877.7752 199357.8934 2965172.149 1204464.996 2849706.282 951238.0872 2496206.096 0 251869.1399 2648566.076 1537781.557 2209971.044 1237580.432 1527674.223 2754797.659 1309490.757 979748.0905 2027159.437 2313692.949 1664325.843 6777447.636 2940289.414 2516029.717 1227013.97 3523693.609 1993436.733 2746605.261 586051.6703 550595.3935 0 0 0 0 0 0 76165.42305 56351.56474 1023853.175 1557067.022 3587824.908 964922.3799 1891007.686 1062791.196 1361792.242 2467491.346 2709079.614 366376.8578 2473490.477 2572558.814 2314105.079 619067.6613 2661109.1 1489838.11 2448961.979 3880617.929 98751.23951 52662.49459 1314336.135 1309243.614 2112355.714 1839084.405 1308107.487 2215841.388 5039678.708 3837625.367 4206787.104 2977664.926 2030794.039 610264.8754 3376669.178 1160465.63 2010286.857 1517829.598 806801.8064 883816.6832 243386.2758 145757.6693 0 0 0 0 0 0 59627.65657 53698.26537 1671077.821 495946.3795 761187.9422 687935.5187 1391160.861 3562239.611 875096.5459 3016746.001 1560115.909 1076583.286 2255787.027 1875943.655 1088730.769 1152939.079 568896.4784 2698117.21 1619047.162 0 0 2011598.55 3325861.295 1536060.662 1042203.262 3220533.587 4259142.085 5223554.206 2955290.402 1453782.939 2263566.697 3688113.719 1989277.128 2254604.652 1810194.528 1278636.722 2948179.285 0 169118.0058 0 0 0 0 C13708 IBMX;3-Isobutyl-1-methyxanthine M+H Unique NA 223.1189 88.6 3 223.1329_111.8 368019.7841 305126.8107 608271.5588 234951.6361 856578.0083 497765.5388 380289.2327 345941.4643 297606.6239 523112.9598 654895.0454 242195.9582 825033.0358 591426.5702 541543.3868 1262851.747 470064.9082 514668.5217 471105.9317 580014.2353 458830.2135 603281.1767 636416.551 583206.5334 604698.9019 474597.3444 551646.4092 683488.3177 521807.8272 0 701984.3148 250371.585 438375.4725 402389.4962 325137.4514 574796.8396 593953.5013 790975.2389 538966.2985 603139.5871 621907.2691 634796.7602 356880.9629 577053.6532 282843.1598 417270.5162 379735.1521 563025.0447 619932.8511 830505.8007 1052465.779 726557.7805 628359.7838 307513.4764 394765.1937 860833.4772 584323.1921 345009.5952 634199.0401 588244.1833 636103.467 659826.967 795592.4208 508467.7354 614134.0822 744027.8315 393074.0664 711491.7642 485727.7042 439996.645 522304.0578 744667.2532 666727.2339 655382.5089 481430.6949 446496.7962 530805.9806 721139.3972 364128.3044 362150.8689 433450.6845 389937.0826 534758.4658 240417.8585 430933.558 0 376635.2022 482524.8695 377075.6397 270865.7844 582655.4467 475140.9802 508705.3712 890698.2886 703300.0086 155343.754 611271.4771 814069.8677 524099.0211 312545.0121 357085.7852 429716.9718 494760.9734 392501.1941 0 488492.1166 696179.7027 549946.6452 442385.9744 481440.9637 601510.6043 275845.4567 215888.9048 464391.6465 519003.4143 604419.5496 417978.6453 696141.2482 629754.0589 738704.9173 515449.4826 543164.6736 992104.3901 338805.9247 195125.8173 397114.372 434788.6902 703716.0035 0 742168.5393 479192.3478 0 491937.4825 384667.3566 1293586.138 279500.5742 393794.2745 246610.3427 1075636.644 518708.014 376420.0364 618051.8563 793671.9035 835809.0775 800940.9651 610516.3555 795851.4214 844581.9713 394385.8454 387449.0454 321636.5472 513910.293 541035.5621 453492.1437 812602.5088 293310.9673 531589.4202 374434.2426 593626.7828 391100.4215 506243.7817 339479.5383 0 574391.732 0 582550.7748 450092.3597 521339.6246 506323.0505 755738.2945 438242.7764 507853.2823 526541.9112 749944.1553 365885.1222 424231.3177 330754.9614 339133.9515 1176675.161 567817.4377 373699.8316 242988.1492 477674.4425 481538.5597 494357.5405 352800.7634 440887.4705 546129.1284 545897.5884 773163.6363 589907.4172 C02533;C04223 Dehydrovomifoliol;(6S)-6-Hydroxy-3-oxo-alpha-ionone;(-)-6-Hydroxy-3-oxo-alpha-ionone M+H;M+H Multiple NA;InChIKey=JJRYPZMXNLLZFH-AATRIKPKSA-N 223.1329 111.8 3;3 223.1541_24.4 1372137.541 0 0 0 0 0 2880719.885 5074917.126 0 0 6165483.855 5696012.009 3760492.978 1937087.237 1720822.19 3230592.492 6250713.375 0 1921852.312 1865991.785 7914473.689 0 0 8148288.145 0 0 6653750.172 8032101.363 6049346.103 0 4220410.405 2362226.558 0 4572949.643 0 8574431.706 0 0 1956369.985 5553566.151 5367869.302 4226899.034 3836757.588 2014921.658 0 0 0 0 0 0 0 0 0 0 3232725.173 1786882.234 0 3478007.096 0 1831542.845 4509852.356 4625121.481 6742910.569 4238172.222 3495193.586 4719057.199 6059380.69 4181665.379 4158505.69 4977120.082 3834118.936 7600069.467 0 0 5204929.699 6668633.084 7339223.552 3107904.113 9066781.253 4718432.895 2360478.499 3957620.151 2869574.586 2396947.173 3048353.896 0 1905953.308 4268701.806 2682392.215 2602794.763 2149127.018 4539761.09 0 0 0 0 0 0 0 0 0 0 2762734.722 2563225.207 4342527.422 6357001.81 5283400.71 2259817.286 3938977.712 972353.0543 2653957.844 235811.5724 2522602.479 3170723.705 6082070.597 1646192.718 1158345.887 9439816.252 4167806.666 3838600.493 0 0 1956148.074 7707408.195 3339009.389 0 4149514.511 4443108.412 6533235.914 1827437.723 6691406.158 5309199.408 4761418.393 6248190.599 4457061.62 2287774.533 423614.7152 9633584.945 6686185.689 6324964.678 0 0 0 0 0 909205.1382 900231.7205 892961.7719 903075.4173 903520.0513 2600268.775 2223916.177 2337464.706 1864327.608 3317637.005 2125070.944 1476381.27 940556.3527 6863081.635 2568765.889 4013856.766 3812803.574 0 1264131.875 5925968.38 2604080.363 6760319.278 897624.9503 906860.4772 2143265.375 2456558.76 2375886.427 4859321.495 2588535.666 4524314.477 4490329.292 2722690.952 4297432.337 2950045.024 4218309.784 2297062.604 2910035.845 3352417.649 2288152.815 2176925.111 923928.1368 898600.4346 899670.7857 0 902167.5027 1345274.601 - - - - - 223.1541 24.4 4 223.1692_257.4 1012271.679 509840.7068 900418.4959 672352.034 459005.704 693298.3835 701840.4138 604043.6207 610320.8153 762869.2581 561757.6706 819074.0126 860852.2733 694448.4872 607352.7049 822864.5175 561120.7181 825925.2188 356286.7685 618308.8608 861890.7999 680410.3029 314561.3054 486783.7531 720864.4618 573636.6144 626789.5106 641028.4819 243160.7203 0 786391.247 837914.6994 897113.5731 309380.6367 409044.5929 1098357.805 746922.0368 939055.9485 922435.6226 293233.9289 870446.3547 523297.9873 675421.3182 609698.4276 592384.1901 629745.1369 651769.8061 460870.5263 512610.6311 578545.5613 479126.397 870230.1024 524291.2861 513807.3631 971041.3663 500755.1245 1337630.471 503158.3939 867418.3957 846726.8456 987801.2276 443994.1649 894281.2502 777819.1388 1133921.883 899365.9999 806518.0466 371041.2565 770153.8865 602259.8267 845307.4125 354998.3369 832804.9801 388291.0337 727524.5823 625232.08 749600.7456 477301.4861 735339.9083 873952.0012 735662.6888 398452.1762 692913.2559 0 737263.7077 722747.8147 655091.8832 583772.7244 689700.424 491543.5206 456099.3023 868217.1641 519070.0425 368204.4794 483414.4673 438168.0996 633072.8245 886305.8371 560945.593 618992.6988 405321.8167 535234.4451 902947.6791 719134.397 634920.8237 495587.1705 483488.0439 936495.404 477106.3129 888412.3203 846036.756 476748.7489 0 471134.1479 730872.9363 561104.6223 751082.1541 861186.8668 911167.2163 573992.0424 845617.3137 440956.8767 970285.4016 509257.2405 0 0 598036.3053 493601.4206 0 593750.3749 1232269.345 0 662852.5366 0 0 666290.3107 413221.2797 397114.5744 0 507019.543 753306.5488 805876.113 577073.4619 895128.4361 463973.5966 962956.984 723206.3454 882558.1205 717325.4712 985436.1821 999266.0267 763826.8856 825549.706 623929.7754 791580.9215 979224.7807 793455.513 531564.1529 868710.9127 911690.3294 555887.1908 479146.7197 0 560295.7545 0 355158.2193 668846.751 928682.9848 647081.1152 486411.206 603260.946 414403.3407 386584.0361 503298.6366 457514.55 0 0 540853.223 0 541005.0981 548978.3351 265632.2022 852477.8423 633440.5915 442828.4725 756362.8279 630544.922 357721.8972 581490.0803 733934.6732 711400.2478 C09715;C16977;C16983 Rishitin;Isokobusone;Kobusone M+H;M+H;M+H Multiple InChIKey=XSCYYIVXGBKTOC-UHFFFAOYNA-N;NA;NA 223.1692 257.4 3;3;3 223.1694_14.7 4425571.489 4553029.731 993448.6593 605587.3456 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 64323699.96 0 0 0 0 0 1589265.231 0 0 0 0 1875193.522 802674.0156 3992439.564 24256063.81 1133864.187 908765.8933 1067670.903 839016.5688 487354.9055 577464.7758 563660.4909 366437.4917 435460.6371 446632.9532 355281.5232 730556.0509 489729.6142 1637872.017 849439.475 753556.3092 827151.6293 927775.6085 627128.8829 747523.1725 273534.7574 452837.3099 1093880.459 509599.7311 371730.683 528487.2693 611856.7527 370421.1516 361882.5251 357260.4471 364646.1353 295154.9314 298386.6002 370848.7712 297362.7221 311044.83 279422.4862 0 211744.1487 376077.4324 219301.9172 315821.7803 0 251143.6635 837166.7051 3745895.769 26477911.82 14351994.51 854331.7357 1716254.09 0 0 0 0 0 0 0 0 0 0 0 0 11726757.05 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18572018.35 0 0 0 0 0 0 0 0 0 0 0 0 13279426.59 14283803.91 0 0 0 0 0 0 2886523.117 0 0 0 0 0 0 0 0 0 0 0 10404696.97 0 0 0 0 0 0 0 0 0 0 0 11646348.96 0 13382828.14 0 0 0 0 0 0 0 0 0 0 14187499.71 32044494.12 C09715;C16977;C16983 Rishitin;Isokobusone;Kobusone M+H;M+H;M+H Multiple InChIKey=XSCYYIVXGBKTOC-UHFFFAOYNA-N;NA;NA 223.1694 14.7 3;3;3 223.5228_113.6 0 0 537522.2011 458435.4981 3300884.786 2937598.369 2256771.921 1240178.357 2050154.43 865169.3745 1395753.524 820742.5129 1929504.592 2277560.626 0 2336877.128 1763906.537 0 1531565.782 832891.9375 1791112.87 1885429.024 0 0 3064132.997 3419091.705 0 1429695.882 1642601.282 900303.5555 0 1392174.176 1787187.504 1392018.39 1567550.112 2652986.227 1597806.059 1604007.075 1640908.276 436630.3066 0 980001.1433 3031995.519 1686770.88 4031637.611 4049505.023 394046.9611 388612.4599 408557.6877 0 0 0 0 0 0 0 0 0 0 0 0 0 3469777.936 0 0 0 0 0 0 0 0 0 0 0 0 1151947.376 0 0 0 1004061.442 0 0 1158098.618 1669241.484 1503076.893 1579482.55 2678554.232 0 0 1445771.573 0 1977356.763 1020099.083 1758459.943 0 0 0 0 0 0 0 0 2092403.778 0 1229680.387 0 0 0 836377.8636 0 1429532.121 0 2050052.707 1770652.229 0 0 0 3615017.697 1541039.907 1321683.411 0 0 903433.6105 1218257.372 1730271.494 2050878.276 0 1523506.873 2840699.254 2393590.194 1671417.122 1494541.494 1796779.368 0 1026515.515 1436685.102 3735960.894 3368113.132 1008061.098 2236061.4 1242654.687 1010478.756 0 0 0 0 0 0 0 0 2098698.737 0 0 0 1685557.847 937618.2181 1891941.158 1807075.857 892483.6529 1348473.951 2932993.996 3034601.539 4070739.138 1473299.939 1304869.054 1594097.236 1124141.704 0 0 2411937.366 2287072.256 1768621.583 0 1818224.745 2969620.84 3709104.041 1515674.233 1199146.317 2931495.625 856374.9574 2392221.639 1005809.525 1026155.115 612446.5227 899511.6948 1023787.802 686124.4667 0 0 0 0 - - - - - 223.5228 113.6 4 223.876_47.2 0 0 0 0 0 0 1157077.543 1064828.509 0 0 0 0 0 0 0 0 0 0 0 0 0 0 748966.8865 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2475412.316 337263.6023 0 565906.4797 840615.843 0 2129599.741 0 989751.062 0 0 916135.5144 939330.1881 590869.3002 1094461.789 1073995.585 0 2178450.293 1720271.422 963489.4273 381396.9383 711543.1393 0 722998.2474 935628.2216 798878.2912 887496.851 1802970.408 0 829801.0992 0 0 0 0 1195663.016 695409.8886 248691.7078 0 2989946.371 0 240083.6308 118471.3498 0 0 0 0 0 4861418.26 464023.0898 451902.9482 1135361.168 771728.5543 0 1183029.18 0 1256616.571 1167129.93 0 0 1682442.059 0 0 1299494.586 0 1233362.242 1217712.339 1109158.585 388451.8956 892191.5341 332306.0523 0 0 0 0 1134532.143 1090304.675 0 0 441475.1702 0 0 2929594.151 0 837550.929 0 0 0 398648.1689 148719.6037 77152.3889 0 0 0 0 0 0 580623.9285 584377.6896 1469396.295 1866521.06 1776329.802 1264962.812 770842.3614 437714.8515 3805333.067 0 1363545.446 950710.4665 0 0 0 0 0 877692.8835 929968.9036 699489.9634 622710.1821 5050941.823 673640.6059 489379.5622 718340.8395 677207.5994 824900.1524 0 760883.4659 1250583.876 0 0 1458996.622 0 709107.7939 948657.6843 492454.0056 1035813.616 976915.4623 0 0 0 0 - - - - - 223.876 47.2 4 223.9385_105.4 0 708010.0659 1361713.966 435477.6409 1303449.067 0 685189.4179 1456583.479 1235966.345 559918.931 1151248.177 797733.1785 974401.6849 819310.6326 1008755.924 1185278.915 1489472.043 1074003.302 1205460.144 556157.7814 1148687.679 542228.4492 869093.1016 867154.2004 753927.0591 0 0 458682.2207 806911.0151 1024031.273 938722.7756 730484.3633 1172144.054 1949736.797 1434625.701 2537281.142 1923884.53 1018516.273 1153493.292 1336589.576 407540.8072 1638624.026 2475132.879 630077 1587158.36 2642600.098 0 569917.9971 0 0 0 0 0 867640.2813 1081717.02 790919.8234 806758.2151 1353394.966 1103357.125 1149905.813 0 451745.2515 501878.2432 1632715.519 1748595.973 536704.0449 321780.4526 383301.6699 0 408341.9196 1083721.496 734917.105 549170.5438 428922.4116 1197246.77 1263769.584 1493226.409 767575.5478 818800.0666 1457421.739 619674.7556 1233872.309 1675977.593 1549887.811 1391538.773 2194881.114 1269612.106 866928.4082 790736.7105 2909009.816 1470518.32 1178392.247 1290255.03 1050322.056 0 0 0 0 0 0 48432.25478 0 2005475.116 955152.147 1788350.833 1039742.682 883988.4525 1482438.74 904812.4928 1027727.779 1433558.906 1288278.009 1877737.363 1569338.126 367274.849 1234049.395 1059744.941 1069329.34 1551356.648 1078081.837 0 0 344604.623 830731.4941 1719923.425 2705775.682 1232857.403 1365171.595 2314782.555 1883002.058 2019215.72 1532913.866 1036488.256 794573.8939 1492119.877 710419.7479 464445.1393 1188838.964 1232375.078 1036044.86 1041815.821 1034477.208 0 0 0 306291.5436 0 0 91562.31177 158885.9203 1702987.592 148811.4509 800288.7324 974978.8205 1720893.032 1212222.868 771906.7452 1072466.822 1040368.603 983748.7493 1817253.538 1880664.767 1411970.074 1295293.213 1893867.028 1399905.559 935904.7261 0 216286.6346 1792871.055 1350818.495 2755384.65 705876.4954 1437010.418 1434774.374 1147529.773 1447612.295 1875642.287 1590941.54 1294562.981 2499285.022 1181908.142 892570.9963 610984.6845 814338.0125 713383.0389 968122.5283 0 0 0 0 - - - - - 223.9385 105.4 4 223.9464_79.6 0 1930417.097 349041.1077 335282.6694 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 498402.5222 442105.4444 2020382.47 1557658.169 825801.3897 805422.0448 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 792940.8107 832374.7579 1523484.87 1523506.202 568443.3822 607156.8152 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 493116.6229 518885.4488 1419562.192 1327329.491 584072.202 534229.802 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4924712.804 0 492142.9004 497685.4173 1596483.701 0 - - - - - 223.9464 79.6 4 223.9722_50 0 876752.0347 0 391903.5829 0 0 0 0 0 570188.0397 1100932.477 850258.5372 580673.804 1041435.059 2046869.896 3329045.942 1911847.7 323974.1714 1097208.997 0 800018.3446 892264.6546 737504.5351 508125.1505 831291.0145 0 1152139.85 991833.069 0 0 2955543.142 0 978198.3339 631991.596 0 839879.3933 1168046.788 1010087.933 1167664.373 630352.6572 451615.7605 1702997.028 1311148.826 932430.6221 689901.1055 737923.1654 0 960624.2194 876390.8932 373116.4134 0 0 0 1692948.92 595771.3251 0 449538.7322 0 0 667971.9806 0 0 980174.6132 672899.4304 0 443574.2985 0 0 1654523.683 523723.8843 0 1428377.47 326549.2869 267391.0901 1101160.17 978606.3693 805187.1715 934215.1619 2802517.331 1407258.402 835416.5688 1165310.712 2881023.602 1583728.84 0 867193.4742 1320976.576 832825.741 711176.2532 1130209.545 2228906.04 1543242.882 851908.8568 863932.9555 0 624658.6528 379339.0851 89393.1222 0 0 515510.8115 215597.9846 896105.8087 856289.0344 2605318.196 958546.7319 628179.649 0 1375299.846 1056048.401 2059403.797 706224.6323 1517360.948 2022917.394 673168.5683 1139627.96 1621554.214 879598.1403 1443766.539 652054.4101 635174.232 1297325.621 3118511.604 423393.5623 1639005.19 1585480.226 794908.6632 726911.978 1747204.529 1819282.57 1464095.568 854997.2837 2219847.457 1277876.752 2351246.885 641025.7802 224285.6249 721533.7288 2035402.741 692592.5489 716679.1735 717572.2916 0 0 79745.71942 138954.7852 1025308.896 0 425767.9668 229118.6839 825196.2637 360002.0515 1148927.034 1271937.022 1051950.83 930359.5694 4608293.804 0 1763574.529 858596.5789 1061072.38 1383658.175 0 0 0 1875585.457 2569181.924 1469097.805 389553.9707 849567.3714 835444.1816 174218.4835 1933903.009 1271516.831 921111.2214 2803063.724 1573368.355 669624.7927 2830908.518 968832.1595 1136659.991 561173.0017 1086541.946 650720.8262 1560661.998 750904.8883 875241.6068 0 0 189120.5522 0 C17079 3-Bromo-tyrosine;3-Bromotyrosine M+H-2H2O Unique InChIKey=HGWOSUKIFQMEIF-UHFFFAOYSA-N 223.9722 50 4 223.985_69.8 2604916.706 2808465.428 1888171.74 2331902.893 0 1075527.031 0 0 0 0 6191.971782 0 2710218.478 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189858.447 0 0 38309.47481 0 0 0 0 0 0 0 0 0 0 0 0 814432.8715 793088.6635 2265226.567 1922811.822 2296006.77 3279547.776 1760360.484 1171852.717 0 0 0 0 0 0 0 0 0 38879.36007 122953.4177 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2116946.854 0 0 0 0 0 0 797586.5919 799092.1994 2181237.073 2196260.356 2763340.414 2710580.465 2823242.221 2622514.02 0 0 0 0 2042788.152 0 0 0 0 289580.1242 855394.9751 0 0 0 226816.2466 0 0 0 0 589047.7813 0 0 0 0 0 0 0 0 612306.8507 2027653.48 0 0 726864.7304 0 875898.3542 0 0 0 0 0 588493.5407 831398.0934 2597904.606 2644209.793 2832407.642 1847384.934 2292488.773 2417554.342 0 0 0 0 0 0 0 0 514608.9562 587827.8614 496163.7248 0 438169.7387 543136.3382 3137853.118 0 1306645.854 404854.4397 0 0 0 0 0 0 0 0 0 0 0 0 632076.5079 0 390248.2756 0 0 0 386361.9292 779887.649 784314.5251 2302187.361 2173942.912 2075568.746 3760724.857 - - - - - 223.985 69.8 4 223.9884_200.6 75238584.22 19237982.71 1848640.03 3097152.304 0 0 6098540.395 15425034.43 5213147.021 13803624.76 1926274.051 936871.7843 1964088.173 0 10638615.48 0 27790791.81 9746136.205 9902953.618 9181863.835 0 8779055.228 3683511.149 0 0 5560586.471 0 0 1797729.431 4105626.356 8395887.371 24504255.34 10780097.3 5071059.802 0 6106698.399 8002156.341 0 26061289.69 3062178.598 5937266.483 19875093.46 41853360.21 0 0 0 0 0 0 4508398.676 0 5927660.63 0 21256561 18116329.2 7430228.83 6213331.014 0 0 0 0 5245610.623 0 3908080.982 4174680.776 0 0 55145010.84 22835465.46 0 17375371.23 5126022.669 0 0 0 3949314.311 15931596.47 5326751.744 0 0 5746584.051 0 0 0 0 0 7729143.001 8314493.63 0 0 5801210.256 0 6679152.499 6990325.395 3494982.383 0 5917738.817 0 0 13852172.7 6283606.801 0 6918156.406 1122155.541 2339196.745 2862601.485 9123335.981 2933203.737 978522.0996 5261687.909 59483898.24 1851868.367 0 5311831.768 898020.1996 0 4177356.877 929766.6724 1249299.786 3057168.425 0 0 23315137.91 1874538.176 5518762.342 58687937.31 22478437.14 1864217.103 34422119.88 7092934.123 36090159.53 19027812.91 6073089.861 2361016.61 53195855 3297767.565 0 3817087.608 11073129.38 1779362.894 19161855.47 13018474.26 0 1999591.473 0 0 0 0 8258846.752 0 0 30484837.76 0 3643635.112 0 2048835.812 0 0 0 26028170.52 0 0 24580703.03 22514488.62 0 0 43584289.65 48013813.16 0 0 20992940.98 41854418.92 0 24636804.02 22114052.84 10931938.73 25087573.79 22545840.79 0 25635312.57 0 0 31130679.03 0 22769629.41 0 0 0 0 0 0 - - - - - 223.9884 200.6 4 224.0434_59.7 5291977.349 20197795.84 21528585.96 22976164.38 16975955.5 15647930.31 4627179.152 4715944.888 4279594.261 4121081.404 5007093.445 4163556.783 4189040.912 4565948.702 5495832.538 5819801.44 6978584.897 6453320.291 3823981.608 3330512.913 5660231.662 9243605.95 13477617.53 6629041.73 14943024.05 16385450.1 4453764.636 3945012.691 5605204.099 5697304.852 3876043.39 5112526.949 5944027.991 5955198.859 5665634.766 3224778.804 3005646.315 8057354.008 6334480.373 7617131.668 7984975.567 10617457.1 5725762.084 5700276.582 15437459.53 16109630.09 24567210.34 22881721.93 21420526.17 18316166.5 30907764.42 31453060.22 10396106.33 10245327.79 6560144.552 6397604.382 6667391.481 6752931.316 7013680.04 5095220.288 6736046.03 6832095.882 7635105.352 6228678.328 6488874.661 6908869.114 5637608.186 6675563.678 6046560.575 6126600.386 7360293.444 6875924.696 9355526.649 9727835.947 6200040.036 6340802.57 7182754.253 5652159.632 5871849.678 6024009.415 5897249.475 6349548.829 6163835.672 5992391.354 6408431.061 5263892.481 6086206.655 6088540.273 7361413.041 7746500.297 6890513.292 7262669.566 10073797.89 10578509.79 27006621.21 27980046.06 18568401.37 22681198.47 27715701.15 27933841.53 10539881.52 10416762.02 4555983.172 5147802.893 5637206.81 7048831.006 4577240.74 6069224.14 3546538.082 2193108.892 8839592.008 5111519.338 5976695.317 5027675.157 5285512.939 6743482.786 5814171.957 5132437.507 5878502.503 5087354.132 10327807 10401755.17 6057422.444 6615206.226 7151120.438 6244846.856 6691042.757 8345646.282 5487495.761 5274843.174 7506841.603 6078557.25 6223793.288 5234943.577 5264105.169 6770831.843 5651334.473 8024293.956 7900182.254 10537649.43 11651132.22 11575197.12 25662720.87 24712635.58 23726436.07 26632183.73 21759787.09 21072256.59 9206460.67 9199980.287 6954830.016 3101782.406 5759029.421 4522799.377 6159901.718 8930673.805 5132381.847 5944490.468 5404109.659 3148957.071 7268446.151 9526010.898 2821200.46 3632020.456 1508868.766 7898119.815 6320288.471 9959308.612 9032442.471 9604559.673 12009545.82 6948085.947 8223791.009 5878285.662 10590244.53 6220938.842 9393751.472 6519448.606 7169223.78 7586516.869 8572620.759 5996236.082 6636312.178 4989974.503 6505174.567 10713551.23 9720001.631 19811672.23 19871249.91 30305023.96 5487405.364 C20141 Acridine M+2Na-H Unique NA 224.0434 59.7 4 224.0517_113.9 813772.926 373693.4937 548636.0798 536095.6551 0 0 0 0 0 0 0 1133512.942 722394.676 0 0 0 0 0 0 0 0 816487.1002 0 0 334846.366 0 0 0 415613.982 0 0 0 283775.0868 437477.2449 0 514182.2609 0 0 0 1281388.852 0 1877778.58 0 0 0 0 0 0 0 574781.8484 0 0 0 1570573.26 0 0 0 0 0 1001430.098 0 0 0 0 0 0 0 0 0 0 0 0 0 307433.5803 301011.5236 1016214.293 0 0 0 0 731589.9509 0 1052297.623 831982.8823 0 1563481.793 549090.3242 0 0 0 473792.0532 857150.0898 0 0 472342.2128 518741.8699 828536.9007 563718.8714 196326.9205 104557.4119 0 0 0 0 596499.9049 0 0 0 0 819618.075 540994.7752 0 1212223.81 0 0 0 934365.0652 0 0 1816939.702 0 201763.9731 1087594.613 613556.6141 1103223.565 1421595.645 0 0 1791179.38 2170672.596 0 1372862.593 0 0 1304412.988 0 921080.6313 0 0 0 995047.7034 1287567.785 425584.056 378117.5784 548445.7139 488204.2729 247090.4576 221191.1251 0 0 0 0 0 0 0 862173.167 0 613962.9731 0 1905025.248 0 534880.641 0 0 0 1283155.824 0 0 0 0 0 2083840.679 0 888545.7763 1704480.127 0 0 863016.9308 0 0 1718309.053 1274784.186 1984495.446 0 790173.7179 589674.8153 0 307933.5158 202473.0283 375469.0036 484097.4875 C00322;C00846;C04287;C06891;C16159;C20781 2-Oxoadipate;2-Oxoadipic acid;3-Oxoadipate;3-Oxoadipic acid;3-Keto-adipate;3D-354-Trihydroxycyclohexane-12-dione;D-23-Diketo-4-deoxy-epi-inositol;(3R4S5R)-345-Trihydroxy-12-cyclohexanedione;354-Trihydroxycyclohexa-12-dione;D-23-Diketo 4-deoxy-epi-inositol;DKDI;2-Formylglutarate;24-Diketo-3-deoxy-L-fuconate;24-Diketo-3-deoxy-L-rhamnonate;24-Didehydro-3-deoxy-L-rhamnonate M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple InChIKey=FGSBNBBHOZHUBO-UHFFFAOYSA-N;InChIKey=RTGHRDFWYQHVFW-UHFFFAOYSA-N;NA;NA;NA;NA 224.0517 113.9 4;4;4;4;4;4 224.0633_26.4 1305558.199 384592.5956 0 273717.7851 2520075.357 2150521.414 2163984.351 780822.6458 1176804.9 1862058.808 2449838.466 5109336.373 0 731244.4977 3402598.934 0 2621650.129 1086969.522 5681452.869 2316956.937 4569193.07 2438616.857 2886967.757 4044636.897 3535539.293 3754981.402 1289299.643 5717043.73 1319510.162 0 7736735.546 2429694.881 1933018.865 3866169.536 2779313.115 10096191 6473249.159 1690049.906 1918297.644 2669819.24 2636135.241 4232041.729 3342790.099 2850788.2 0 834607.4199 0 0 3375555.138 0 0 0 230490.2653 316718.8378 0 710811.2067 1212021.498 1145333.346 14247513.27 2481668.122 1908620.49 2355504.652 3960956.708 4872721.768 1372582.53 2145635.551 3454392.664 2845175.504 2151543.47 4915791.926 6109893.994 3595400.961 2368671.928 2660933.08 2525825.405 4534408.904 3103897.026 4378068.661 2350097.08 2199518.802 2818916.211 6049197.456 3810907.055 2372043.907 3621449.534 2469593.673 6074930.862 3122148.496 3045011.679 5114886.475 2911442.443 2991871.878 4031163.02 4622136.92 0 0 34704.52504 0 0 0 0 663100.5576 3783576.95 1574342.921 2696638.316 8033906.585 2745757.195 4059385.434 6310127.594 2374221.249 950746.8526 9379347.16 2207717.696 2671723.061 4772492.231 2329162.08 1484831.428 3059790.333 7861478.022 1692016.266 3127182.739 4647217.294 5210232.58 4014490.566 2147618.118 1090772.002 3476460.732 1877783.985 4078106.084 684283.179 3279987.76 3032139.949 3734228.152 5342836.716 4467996.436 1754017.005 2948774.23 2366695.449 4055539.875 2381085.267 869239.3118 1351466.319 0 0 1358152.302 1481955.505 0 0 864805.7454 1521121.654 0 2182587.476 2363421.115 1282118.494 1173768.013 1388759.698 0 0 0 5431632.056 1042958.304 1956275.946 2878850.235 2043800.248 3216608.928 3367924.023 6710726.941 4056745.533 4042646.565 2289002.16 2785918.254 11469015.05 1766304.172 5382990.954 3367889.546 5311364.049 4524047.196 1618756.029 4002373.535 3044557.617 2088668.069 3010715.246 2517099.73 3136884.914 1609032.199 1448044.046 1882107.483 7123865.888 2181548.605 2620929.221 2884916.199 - - - - - 224.0633 26.4 4 224.067_25.9 0 0 0 0 607507.1009 0 0 0 2749519.482 4157512.745 0 0 0 0 514284.9231 0 5519650.446 0 0 0 0 0 2681827.112 1961008.605 1213849.196 1374718.366 0 0 0 0 0 6566968.437 2960462.997 4853340.272 3011353.6 0 0 0 3109789.885 7874092.399 3906074.236 10423659.2 0 3747761.986 0 0 0 0 0 0 0 0 606510.5912 730774.0239 0 0 2173113.284 0 0 0 1063582.882 1611567.397 0 2227396.487 3255168.639 1231057.212 3245201.463 1714433.932 0 1346627.844 3241071.488 2701257.12 930812.4723 1345140.705 6925789.96 4357593.268 0 3505401.486 7737284.087 0 3096840.685 3101621.248 0 1926676.896 3977105.602 10446091.41 8844186.16 5280133.748 2149577.415 1602492.312 5685246.525 2419458.901 1216299.249 1470825.789 0 3188991.5 371815.75 0 1181870.701 0 346632.2193 585321.1339 9559161.881 3442283.668 6187287.845 1817202.865 7856367.743 3315076.857 0 4330052.315 0 0 1419459.773 0 0 3036835.764 5591880.159 0 0 2464650.629 918480.7803 1077852.327 11876719.28 1346817.884 5043990.421 3677044.495 2705383.433 3104622.038 6242333.453 0 1376083.46 2345395.083 1311467.377 2009200.896 2718361.823 1610424.845 2210377.761 0 2148359.72 2812126.233 920752.9924 718585.4759 0 0 4121098.516 0 0 0 1598435.54 806889.8093 0 0 1620773.885 0 0 921583.9814 0 0 721850.5945 0 0 6248477.43 3607848.792 617335.2459 0 5406501.892 1922425.189 2856212.919 2366485.806 4209819.384 0 0 835339.9959 3112662.85 8522400.665 3281104.957 4498540.385 0 1825581.657 1770094.521 8169647.589 2478412.796 2364141.241 4730224.291 1379214.919 260213.0493 935775.3682 0 5468347.24 1194603.436 5853729.567 C13735;C17952;C18663 Selfotel;N-Acetylphosphinothricin;L-N-Acetylphosphinothricin;N-Acetyl-L-Glufosinate;N-Acetylphinothricin;Monocrotophos M+H;M+H;M+H Multiple NA;NA;InChIKey=KRTSDMXIXPKRQR-AATRIKPKSA-N 224.067 25.9 3;3;3 224.088_43.4 1758869.842 0 0 507641.7605 0 466998.187 654971.6293 1313458.581 3893163.404 2508439.241 1824246.186 0 4123955.06 0 1949300.93 997638.5544 0 1261727.904 2069077.851 659799.1677 1332006.377 0 0 875229.5774 462599.5438 0 4329502.234 1346327.562 1262685.331 0 1860205.552 1052884.307 3871097.059 2058881.628 3912610.124 2857628.809 0 0 0 1280822.879 1688863.223 1546613.732 1292505.61 1002072.847 0 0 0 0 0 0 0 0 0 417628.897 968921.1089 1087446.995 1817320.032 1046469.925 0 2288305.34 427388.4346 0 0 3381628.082 1017510.781 996947.7903 2866541.632 0 7446105.437 1037630.722 1209690.45 751142.7836 0 0 1760223.674 4775175.158 1791361.531 1126681.955 1337642.282 1939608.927 1994353.711 1659020.648 826861.6769 1959312.223 1683416.959 10274067.66 955691.319 5836518.155 923276.2 1049654.175 1167644.901 1223434.829 0 671788.6071 0 0 0 0 0 0 0 183516.113 683059.9953 4804989.547 4135284.212 847784.5251 1431229.589 1486924.534 2019659.084 2479558.081 2430470.887 906339.1669 1237194.626 684105.6718 2433946.744 1002668.991 913398.7336 1894766.626 944045.4217 988529.3148 0 703012.7252 1081327.869 1874658.876 3395073.626 6736976.874 587197.3937 3085225.764 925802.2385 6815932.277 4533833.068 6178851.32 8855746.735 1887263.488 4072158.705 830800.1542 2287104.945 3047699.533 281301.6674 1042153.856 0 0 0 0 0 0 0 0 0 0 0 742174.1187 5626555.013 1236509.074 2830368.637 1591451.818 2164184.196 0 2925122.102 5585731.427 751718.1832 4382274.872 0 0 0 1952196.157 705408.6971 0 0 1549800.505 581526.0274 0 1877746.393 5411470.108 1436495.887 1299107.815 4176291.201 1484424.08 6856173.725 0 3502870.19 3852520.422 2313865.854 2125639.941 3889981.07 774440.1536 0 0 0 0 871616.448 C19250 Hexamethylphosphoramide;HMPA M+2Na-H Unique NA 224.088 43.4 4 224.0948_10.1 141398.871 140877.6653 115754.3869 108652.6997 380346.3464 96503.31705 97115.13998 368518.7073 95658.59728 99863.44774 1252893.437 912511.3659 2701801.161 70276.48674 71858.33128 80405.7288 648860.8888 588932.9684 1121184.856 71760.83957 1156959.936 67811.80068 395378.0879 498168.2977 59219.82362 64001.70829 965413.1134 58563.00452 57752.03187 0 1043704.262 49642.30543 840018.9941 757249.5804 54647.81691 1608102.997 1761856.577 193515.4769 51993.77196 44407.54264 44119.85879 879516.3616 581750.3506 0 27660.42633 39767.10425 3965500.69 4021627.371 2235847.069 365060.5609 356754.0623 310573.6111 331741.9522 365810.6769 375869.3636 406384.8167 379562.9943 385273.4246 388565.2486 378965.8928 387188.9814 396700.0374 382958.0743 0 342125.0756 386201.2904 330279.6863 361043.644 4673137.516 279435.4583 313965.2397 347717.5811 310311.8759 679137.6747 370630.632 310860.0818 3032077.104 340790.5134 311613.6492 321681.2522 319488.7162 292225.1078 248614.264 1831919.775 334611.836 275545.9575 318268.6273 3952621.235 343068.4729 346458.3757 334776.3553 1431584.504 339106.7793 337114.14 305805.4278 268289.8513 293945.6575 125391.571 106263.0086 99352.05148 193749.7956 102667.1955 756485.2952 3716922.89 78195.15435 69405.82964 1068614.643 1389307.609 92268.8398 2988826.827 2830588.007 62605.93132 78047.83141 80575.55318 79792.47506 70924.01148 87432.86967 0 123715.4892 56725.10153 111798.9516 111197.1941 1324812.645 109050.0566 87596.05817 0 113584.3924 2387716.911 1617467.41 0 86567.06405 66283.52757 6016581.376 70771.02227 1946163.789 71104.57653 96700.61621 0 883139.9648 1289582.062 70703.78256 88447.88699 73692.17185 79551.46983 79209.22729 79627.1984 59679.19168 32278.41931 55859.51208 60179.93874 0 52362.58889 81459.01896 3764527.22 2193618.724 28236.54804 2788738.213 127392.179 54637.30954 2380423.483 33623.73206 0 72030.55697 82817.0877 36876.80805 43520.30948 40114.45818 1019789.891 68118.91554 0 80507.65887 74593.0292 125213.5733 98083.05008 100538.7279 1326479.667 1582395.233 1348949.208 44865.02893 124621.4577 1944691.664 2710029.556 84419.00366 2858816.696 0 71100.25912 97196.65659 54635.52964 45939.49922 1859095.362 69455.0321 C19169;C19230;C19366 4-Chloro-ortho-toluidine;4-Chloro-o-toluidine;2-Amino-5-chlorotoluene;Diisopropyl sulfate;5-Chloro-ortho-toluidine;5-Chloro-o-toluidine M+2ACN+H;M+ACN+H;M+2ACN+H Multiple NA;NA;NA 224.0948 10.1 4;4;4 224.1029_287.5 0 0 0 0 670900.8449 500627.1981 1017925.623 3270751.125 1828658.517 5586025.255 4891860.847 5228459.538 6221436.642 4284585.221 3200058.597 4344897.175 7343837.878 1328676.488 1341004.992 1200306.37 1769096.715 6677695.986 2917329.179 3591256.099 1073571.486 954987.3362 2066239.373 3374668.504 3892743.317 1865301.082 2746657.164 2803447.798 4652851.972 4154527.397 2707150.264 2616456.913 1766451.106 5274879.236 1834950.472 1134499.464 2454951.631 6399020.918 4917319.677 3990668.856 996563.4438 652474.215 0 0 0 0 0 0 871404.594 740741.6176 3902695.036 1222415.156 3093346.949 2089177.603 4186151.465 1691034.546 1875576.411 1869102.674 1725356.72 1295864.351 2320901.387 1123585.024 556773.4847 5042859.397 1304733.922 3509896.374 1850725.96 4278535.043 533048.2562 579226.0418 2739021.264 3322578.109 4423978.305 2007847.319 2840257.939 4145211.813 3659251.967 1529158.586 4401338.76 4860201.004 3730158.703 12126865.65 4812235.712 5759913.693 2217082.713 7220590.635 4456558.689 5186296.039 744015.1423 770823.2007 0 0 0 0 0 0 411871.2082 198675.1683 1215197.05 2234120.772 6610809.724 1667092.326 2003949.177 2067565.41 2237732.471 3727087.97 2316272.434 1050450.755 3617303.704 2214514.562 4938405.249 1131826.234 6231200.975 2915210.175 5120507.146 9151317.51 474003.0055 270008.8956 2474772.442 2696721.721 2309576.026 4198217.275 2783999.191 3960779.738 7171392.028 5419915.953 7146564.55 6496735.181 1192449.999 1334518.603 5117403.488 2502196.968 4067694.523 4442058.409 1530938.943 1637658.163 636620.6076 465400.9994 0 0 0 0 0 0 0 138407.1948 3207477.42 966740.1774 1500078.388 1078841.349 2488789.229 6010937.609 1581798.881 6306666.252 1621897.78 3037016.666 4004565.948 2763859.936 1881701.891 2232450.657 2492829.691 5348754.326 1273158.985 0 0 3391261.578 4690217.092 4007993.576 1989200.372 7074018.412 6937307.359 4392486.13 6203727.159 2986209.864 2833766.503 7979415.113 5022414.235 4328554.174 4254997.383 2238978.628 5829320.978 0 311857.6892 0 0 0 0 C02691;C03592;C05939;C10894;C11133 Heteropyrithiamine;1-(4-Amino-2-methylpyrimidin-5-yl)methylpyridinium;5-Methyl-2-deoxycytidine;Linatine;N-(gamma-L-Glutamyl)amino-D-proline;Yangambin;Lirioresinol-B dimethyl ether;Estrone glucuronide;Estrone 3-glucuronide;Estrone beta-D-glucuronide M+Na;M+H-H2O;M+H-2H2O;M+2H;M+2H Multiple NA;InChIKey=LUCHPKXVUGJYGU-SPDVFEMOSA-N;InChIKey=KWWHDNLMGLRNRN-UHFFFAOYSA-N;NA;InChIKey=FJAZVHYPASAQKM-JBAURARKSA-N 224.1029 287.5 4;4;4;4;4 224.103_89.4 0 0 0 0 5672292.449 6356723.048 9239980.418 25708320.12 26819326.83 48785625.5 43902015.41 70202822.06 55818264.21 34753316.47 28279295.66 31257312.36 44788688.34 13533820.4 18951163.69 8054710.659 16013308.95 33098262.71 38695399.52 33961785.15 5429083.392 5074649.791 16938786.29 23713769.52 30944445.42 18582707.28 30660199.33 20042928.79 35284984.39 20740183.24 16824335.91 58126567.84 44191425.05 27270455.89 12716571.76 23343555.08 24488363.49 39496567.7 30501596.81 22706433.06 5147393.357 4410430.667 0 0 0 0 0 0 1064074.688 1102334.625 38814117.84 27216176.05 29246875.99 33182860.75 28799851.69 47128843.75 10582587.09 29149429.37 21652385.74 23367285.18 21431447.18 14663424.34 4187596.727 41004160.71 16299072.67 32971632.7 16231955.04 30988801.61 406716.7728 185221.8029 32364069.15 22807741.13 31521825.68 16643144.11 17676224.29 36597151.54 26124692.71 15817868.92 27542855.92 31346254.19 24956799.26 80407269.45 34637724.45 34399522.76 18028686.16 48574347.84 23667265.24 30857712.68 4547294.194 3711631.23 0 0 0 0 0 0 692764.9679 738248.0684 18103108.43 23180286.56 46065017.6 15318595.77 30886541.55 16219408.46 23747415.53 23788113.16 35372433.34 7091503.283 37129392.62 32756715.49 26586554.52 10797815.98 36422483.34 22351216.2 31412118.34 53988015.74 566062.261 525685.3006 20886728.12 19596768.53 28038793.21 27086528.1 20811265.93 28632206.86 66304330.49 46821862.69 57226019.74 41512287.21 24124499.93 13111276.76 45310640.34 19801679.64 23788878.8 26018791.98 15687768.27 13006054.71 3882039.885 3912011.645 0 0 0 0 0 0 1084407.543 1067287.798 25197463.59 7745389.003 11137226.03 7791602.907 19392970.24 47593792.73 12466371.82 46727444.95 24114517.92 21607512.28 27806679.29 25232738.74 23593256.58 27415601.84 29223346.74 38860917.13 21813727.6 1104087.833 968296.8763 28150436.97 40579134.19 27073109.22 16880708.18 44888428.92 58469637.11 57868708.71 40278810.94 23738724.85 33984073.53 46554258.33 34604646.94 28749108.44 30989448.79 17732325.6 36543090.66 3689487.862 3896434.141 0 0 0 0 C19563;C19566;C19602 4-(Hydroxymethyl)nitrosoamino-1-(3-pyridinyl)-1-butanone;4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone;4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone;4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanone;NNK-N-oxide M+H;M+H;M+H Multiple NA;NA;NA 224.103 89.4 3;3;3 224.1031_219.2 0 0 0 0 1026800.777 730660.7874 562038.2686 1128016.878 1015899.113 3405573.694 1954969.785 0 0 1575324.102 1574177.71 1778911.258 0 735617.8622 784590.6787 904052.8039 1059396.362 0 3122131.383 2268691.59 493017.071 460710.8586 638614.078 1435146.691 1826558.033 1333783.922 1467120.878 2413301.082 0 928628.8781 904071.8312 0 0 1371642.445 1218475.763 1330303.52 3819089.313 3675110.89 2782575.327 1119141.616 437353.9556 591846.9957 0 0 0 0 0 0 127268.8218 0 2186885.177 1364101.998 559154.4293 1292029.583 2891762.514 2725765.215 1113322.782 2162021.199 1369502.949 1400807.415 715305.7639 1331344.796 617896.0771 3667603.016 573562.128 1811326.134 1079965.683 2135730.127 371906.1621 93496.12034 4611411.186 1114260.29 1906279.338 1443600.486 844900.2658 1253335.101 2157017.421 1286750.962 2139398.158 1916469.589 1221473.205 0 2526909.218 3774117.743 1524131.568 1941767.064 1238930.074 2246633.243 379124.7017 341465.2176 0 0 0 0 0 0 203794.9798 166626.9521 1283572.108 2127498.669 0 1291801.86 1561570.969 1265713.876 973945.095 3121852.91 0 654288.1922 2089763.357 1711864.797 947980.4852 661560.4671 0 2360946.544 0 0 282176.107 203000.4279 2085147.754 1975989.548 3330439.9 4140811.696 1851084.043 2816151.727 0 0 0 0 2010170.922 1395162.966 0 2506671.404 3562645.476 2642588.773 1380427.453 920775.0521 402156.9842 565900.7878 0 0 0 0 0 0 423049.1935 390459.3472 0 801952.7968 1644882.606 758464.1331 2081593.373 0 1492289.917 0 2744286.805 3277121.246 0 1422795.95 2731151.44 1931017.9 0 0 1351005.606 391432.9415 335034.9066 0 0 2228390.865 1597257.798 0 0 0 0 3311931.458 1304039.742 0 2110081.613 2928740.777 0 2166031.06 0 364617.6246 513348.7075 0 0 0 0 C02691;C03592;C05939;C10894;C11133 Heteropyrithiamine;1-(4-Amino-2-methylpyrimidin-5-yl)methylpyridinium;5-Methyl-2-deoxycytidine;Linatine;N-(gamma-L-Glutamyl)amino-D-proline;Yangambin;Lirioresinol-B dimethyl ether;Estrone glucuronide;Estrone 3-glucuronide;Estrone beta-D-glucuronide M+Na;M+H-H2O;M+H-2H2O;M+2H;M+2H Multiple NA;InChIKey=LUCHPKXVUGJYGU-SPDVFEMOSA-N;InChIKey=KWWHDNLMGLRNRN-UHFFFAOYSA-N;NA;InChIKey=FJAZVHYPASAQKM-JBAURARKSA-N 224.1031 219.2 4;4;4;4;4 224.1129_54.7 0 0 0 0 366750.9238 584831.4441 697213.6371 0 3975653.269 0 0 1363708.592 803672.1191 1253671.888 449482.0496 0 0 0 0 3521363.317 0 0 289674.7791 1970135.504 998463.7676 190308.4366 2612715.509 810785.2622 3934592.545 0 0 1501333.128 557180.1706 1880780.07 0 4724879.206 2491490.692 161307.6152 0 363616.6525 0 0 694005.7096 0 1121584.512 1466125.48 0 0 0 0 0 2582312.303 1704673.915 1719684.369 0 1407170.475 1156215.879 0 0 233490.0882 1572775.138 3088284.689 0 0 2059150.63 1732169.259 2287791.561 1585604.032 2754293.528 2227813.339 0 2928104.963 0 0 4520578.852 2226060.367 0 1343623.973 2000905.022 694340.4406 3118463.642 0 1715181.463 0 0 3009401.569 3016486.708 0 0 3448941.513 3384652.852 0 1786529.028 0 0 0 0 0 0 0 624106.3888 905585.4842 340023.0332 438261.181 2122417.38 0 472984.1424 0 1876174.515 3696159.094 1591510.905 0 0 0 2224986.781 0 0 0 0 1465567.766 562754.1088 854268.0561 0 1595853.379 1318483.33 0 3367330.336 331074.9047 809091.1605 2092757.578 2259751.566 903794.9064 0 2706774.097 697139.9276 325243.6261 694193.2609 0 0 3308216.278 1444924.778 712620.2986 0 0 0 0 0 0 459496.712 481610.8116 0 2650006.452 1839590.948 0 702198.3657 2303041.117 0 0 0 1398158.425 1082938.999 0 0 0 0 1305272.632 0 881128.4567 474205.9502 378908.0566 0 404219.9919 1001810.548 1851041.563 2614725.587 1272563.278 1555703.086 1810898.35 0 2554754.614 960538.2766 1127450.199 2104929.904 704497.5758 932572.0228 1397655.691 506974.2299 0 3991483.199 0 3183406.138 C02636;C08290 3-Dehydrocarnitine;3-Carboxy-NNN-trimethyl-2-oxo-1-propanaminium;Lathyrine;L-Lathyrine M+ACN+Na;M+ACN+H Multiple InChIKey=YNOWULSFLVIUDH-UHFFFAOYSA-N;NA 224.1129 54.7 4;4 224.1282_15.1 1306857.455 117943.2788 138468.0761 157281.2882 235967.0061 1636927.97 120370.3416 108753.6115 11700154.55 0 153372.6728 329271.0327 3235826.62 96787.71029 105735.2209 179739.944 0 99875.77345 0 95199.9515 63855.05164 184817.9594 120860.1511 137466.9572 284495.006 134132.2111 126167.8758 137306.4354 283622.7248 0 80341.10267 145097.8016 123207.3571 128171.2453 1596652.694 0 0 125862.0278 785886.6676 148696.8509 116074.2432 520334.8977 135470.3771 145928.053 118556.2681 305000.0816 139141.2005 142026.3887 126610.1593 239912.9712 240844.4951 293905.6709 456486.7899 232381.1703 272918.0163 322932.9808 343371.6036 225516.4431 317233.1159 607799.0317 259075.0952 264662.4085 296755.1458 0 325833.6987 356205.2213 295978.2659 331512.5173 11127282.59 227567.0767 271573.8035 248770.6838 339112.0321 341305.4141 261673.8456 270804.244 0 339929.1744 280731.6535 1192074.07 288191.1652 318293.6623 309795.5655 282144.4953 269724.4815 4736928.83 250805.7616 255150.4331 264289.0669 496803.1081 287535.9873 305710.7691 259322.1595 279476.2008 242271.9777 230564.7902 222716.381 197547.2708 199626.1923 188647.7724 197147.5607 191262.7127 817726.6229 203791.7508 198341.5474 198032.4954 197983.8444 161924.2013 1776015.548 9976562.826 206000.337 216057.1732 205467.7473 207551.5982 216165.1914 210182.3983 215819.4903 201513.0815 169359.0246 1295741.609 213265.8461 189744.6714 197554.9864 202031.3116 9415190.161 211055.331 204995.3821 1757198.951 2038021.377 201609.7406 205487.2506 193283.9816 167399.4804 203039.91 323492.1913 205637.4902 197651.8599 235918.1602 187229.8193 214738.2368 198687.6772 203721.239 199631.7647 200811.1776 186528.5584 170044.7192 171871.9215 159982.5919 141880.2184 155465.4809 135218.8565 161673.5187 136010.9222 98239.28689 167912.7052 2162506.132 179007.7441 181552.4778 154831.3834 145924.5373 194035.3005 184156.7277 0 154604.9994 0 151051.2718 171232.2616 164264.4192 182286.6961 101945.4204 151481.2345 163183.6722 315786.4855 164441.299 178326.9236 582701.5181 161619.5648 129741.1434 414197.8736 148973.7679 152024.6672 11199464.03 189075.99 4546003.841 1788251.173 144916.0996 307652.7935 128867.8686 162193.59 548179.9109 630840.0926 C12058;C13138;C16704 Cerulenin;beta-Butoxyethyl nicotinate;Nicoboxil;Anhalonidine M+H;M+H;M+H Multiple InChIKey=GVEZIHKRYBHEFX-NQQPLRFYSA-N;NA;NA 224.1282 15.1 3;3;3 224.1589_101 182026.2218 0 0 315694.7882 585313.0623 233344.5942 619557.0761 451674.0478 757977.522 500195.9469 427024.7729 0 0 378046.9776 750664.2564 703698.3147 248736.1546 436139.7085 321338.5375 431711.5718 539874.1903 625819.7551 197594.7616 411848.709 565947.6012 229015.0745 594560.4834 493528.5065 610804.7324 164015.1675 824383.6347 755714.3112 349280.6911 688727.7859 262152.0541 285577.0833 799603.8666 708601.2741 637680.6933 476560.4019 587901.0121 826669.7566 867169.1444 738123.6244 794261.9453 728533.5341 764213.3055 1087702.373 589029.6291 225474.1005 215508.8735 605416.7355 552112.2512 233682.9586 675803.4703 723989.4136 441362.7223 443665.3571 1000438.259 510632.2959 409367.0199 837475.3834 835795.4591 612055.5731 684391.7635 975563.2977 475824.1725 842795.6082 739306.4657 485111.1562 427742.0917 621877.6696 539413.6039 825549.083 473226.4474 720708.7981 661863.5843 661454.1754 705477.4849 526824.628 283662.4476 472860.2564 724369.3135 526719.139 474450.027 811785.3219 645456.5565 504217.9129 686482.9555 470005.5469 571538.0308 611544.8575 284393.6677 402685.4291 423603.3904 823298.9604 457718.6321 321038.4966 487909.8318 305946.7208 426795.1062 162719.3112 688821.9728 491266.6854 676166.0091 599262.5212 647296.3398 724029.718 655027.7267 597968.496 668674.8938 378704.6947 974849.201 659472.7529 485756.3223 538528.3913 387033.4513 673776.5303 581451.6377 637437.5887 330569.2736 125727.7308 668391.5983 444196.2702 483551.1842 736615.8506 568908.8598 709200.3877 1213791.121 1157485.139 542103.0118 573975.0843 696516.293 597964.8555 230276.0319 441604.2484 420388.1921 627940.5689 529914.3534 497663.3399 561305.2206 525415.7128 458712.5193 346111.4761 556796.9824 567098.9298 471428.9212 563893.4647 528434.405 563544.1547 572724.1855 560233.0778 440427.1119 660366.8863 527052.993 602187.6664 593019.0972 693128.8907 575751.448 478092.0097 421713.6467 440231.1708 115512.5834 525202.4687 0 271831.5429 955943.4672 549401.7384 319009.4077 688096.9162 501730.7461 335228.5811 378859.3119 383257.0704 1071636.308 425545.4137 332486.2246 538609.4236 1060653.237 495600.3554 342739.5651 810891.6659 700592.9361 686116.2193 737601.7861 631363.7851 446264.1367 633210.4889 636639.7308 715247.5827 403447.462 C17575 Actinamine;Spectinamine M+NH4 Unique NA 224.1589 101 4 224.159_244.9 369877.147 986857.9431 594904.9345 904421.2277 323238.9334 234022.8306 672873.2788 786756.6204 296178.0695 392034.8895 772007.1229 0 0 694417.1551 431734.5882 681947.2859 382886.3939 584822.288 415653.5118 293855.9657 647034.3692 629775.8441 667625.3554 551330.5863 595348.7421 968849.2238 478635.4634 373343.7497 873727.2942 1158150.187 724636.0491 661844.9254 466472.1368 624036.3281 629639.9846 651577.6973 630716.5538 817265.3478 906971.3256 488641.9037 443391.0184 607240.3497 1006827.724 612659.1125 923484.0291 849541.81 626041.4264 830623.6131 1088599.508 635522.5621 1051879.742 982271.4216 680404.8066 311543.0961 723699.0192 791420.9351 661132.0422 824347.938 451420.5946 492781.551 865538.7482 410789.2328 761320.4564 873077.8926 924303.9423 343430.4189 765034.0838 418469.5493 877744.2774 879337.2411 508307.7068 706193.3718 509597.058 396062.0248 352348.303 466454.8057 797925.3313 665971.6557 808923.1919 747555.253 671222.7643 685352.9192 1005461.557 1018014.469 633567.1129 725671.4214 650443.6505 541566.9881 523164.3739 946841.8507 494557.6069 495554.7504 462857.9998 352882.1677 815022.8742 745334.1043 371594.8673 917056.38 618795.425 723107.2618 725273.6333 1038842.686 768146.1967 515256.0982 364961.4571 971635.0124 639222.7069 840732.5317 794170.1708 885705.2913 874407.7679 908951.6426 639873.6632 732598.895 800956.6258 656304.9996 654562.4985 772180.106 394543.5746 704935.1657 518527.9462 735577.83 868312.671 396345.9818 465943.9778 422118.8379 431629.2788 473076.9827 603433.691 461918.4276 748923.6542 677131.075 509652.7885 1063768.497 773269.2127 572294.015 443186.9757 581694.7442 471376.6248 485646.4657 180242.7536 716401.9586 462194.9708 696633.992 724073.0734 664118.8119 618768.5536 574254.1137 592213.4073 366494.285 945766.508 411059.5184 787409.4253 905987.6146 496905.4651 474199.6324 914305.9982 908205.0921 798622.2804 655981.9961 505012.7146 650098.2891 376013.8971 509487.4705 0 681266.1676 1122635.548 917346.0272 475109.7458 512329.6323 714170.5017 612082.006 1111423.451 572414.934 678295.1268 464999.1855 496639.7469 599720.9902 392881.8886 626233.3031 615980.9758 476844.6851 747813.9949 598162.312 557203.4173 579432.3975 723649.1757 576627.7623 766438.1528 583125.161 643553.5084 C17575 Actinamine;Spectinamine M+NH4 Unique NA 224.159 244.9 4 224.1857_10.4 3000738.785 272078.817 0 0 0 0 0 0 0 291391.0733 0 0 0 0 416522.8396 0 0 0 0 8484.064262 0 0 0 0 0 0 0 417149.7808 370898.6178 0 0 124388.2257 0 37422.46264 0 0 0 0 0 0 277427.808 0 405060.9592 0 184230.0621 0 0 0 85781.1519 124135.7536 136585.0042 111974.4671 111885.1947 124024.5436 164313.8979 176228.2302 176654.4456 0 0 0 125844.1969 125027.3139 0 0 153958.8335 151932.8776 121717.0707 128085.0512 9766850.625 112859.2222 145339.6118 109460.0648 330919.3507 119202.758 123708.6428 145426.5562 0 174912.6931 182700.9737 267978.4385 175617.5602 163737.6117 133974.5243 0 113498.2767 137053.4829 107465.3588 132630.155 0 133356.2434 112236.2851 0 138379.2278 175790.9117 175136.3666 160302.1006 142056.6787 204805.698 204939.017 154952.719 185852.7336 198843.0051 0 0 279224.372 161152.0531 252632.2281 0 164951.6451 880979.7428 613971.7531 605242.6906 442119.3769 373566.7396 519465.2366 420622.5191 367504.8906 0 0 0 237090.5639 288008.4286 0 236198.993 0 0 285966.148 464059.5205 550761.8753 423728.8521 448217.8886 449236.1126 0 330205.5633 210101.7959 304571.6497 0 0 0 163331.819 381800.8552 697101.1583 500838.9037 531130.6504 486127.1504 144510.7691 65820.51103 87054.73477 95647.43436 13346.74935 0 0 0 0 0 205883.2616 243119.5286 308888.7046 2465653.654 0 0 0 5870667.986 59901.084 0 0 67256.9516 123789.5977 146988.6688 307215.5928 692540.643 280084.7091 175614.2344 16105.79536 51897.15031 14704.82899 0 42485.89668 0 0 0 41267.596 304247.4079 297401.4158 219126.2588 173904.5895 76649.14447 79608.32852 17162.07952 90480.90762 0 - - - - - 224.1857 10.4 4 224.865_58.1 5313023.001 12511799.77 11605365.71 12196303.46 5286320.87 5131228.611 5074804.658 6680646.809 3732768.109 5584302.75 6205623.357 5697683.625 4244291.259 4810537.672 6259957.938 6010063.774 5881690.423 6419578.195 6363127.398 6458696.599 6094678.591 5310452.112 5299483.188 5753646.194 5674442.716 5657491.174 5860259.539 5213594.11 5455105.06 4888657.596 4306500.133 5746571.354 4676059.787 5636821.714 6202889.724 3212280.68 3116420.667 5768584.142 5909380.197 5784621.863 5922896.242 5695148.528 5498537.548 6189515.45 4518597.41 5474965.56 12028882.17 12164828.94 15413124.23 12363858.58 11131411.12 11659351.01 6465238.772 6434127.496 7176023.971 6272005.084 5758072.072 6913889.206 6376455.694 3665048.456 6850467.934 6645993.403 7049392.85 8966072.964 5520263.547 5248023.63 5060504.308 5596726.733 4613381.294 5436671.465 6301959.924 5846744.652 4296116.173 4650107.606 4686004.588 5966215.763 6026570.226 4633920.297 3460207.727 5003067.861 5446638.195 4745048.236 3220109.068 5649192.381 4852524.567 4932037.41 4707325.052 4947421.716 5665586.325 4838664.49 5861022.386 5287684.713 5380361.138 4108127.734 11171444.38 12901370.68 13043781.02 11633683.98 12001408.01 12344895.27 4293504.817 4407839.252 5125349.673 5261833.415 4319025.823 5141610.002 5077833.259 6943361.763 3689576.763 3637575.751 5851875.645 6006179.85 6375450.298 5016245.599 5643031.269 6004248.874 5266448.179 5998327.261 6035161.188 6063271.787 4807618.538 5050999.841 4484285.085 5258189.888 6235912.668 5717043.634 5768532.513 6582883.989 7071092.882 5513322.818 5552432.976 5515411.403 5850242.084 4552230.097 4243357.646 5493976.709 5286708.785 5247538.922 5458664.35 5703550.532 4753555.642 4773621.927 12813868.94 13445114.36 14047374.36 11669888.43 10596714.02 11644282.04 4798559.25 4691687.286 5975785.304 4885138.962 6554961.243 5702648.901 5429897.455 5451110.76 5352221.479 5026845.624 6078772.178 5341569.29 4969875.275 5553153.65 3697555.249 3762035.159 4064094.656 5111870.009 6027851.332 4720661.407 4598790.345 5734282.194 6462827.756 5000610.766 5082194.763 5121252.357 5251686.12 8504206.798 6258405.462 5547374.78 7106951.882 5721527.923 5267932.452 4947760.293 6163807.22 5836283.1 4861808.719 5034849.298 5372669.069 12803726.46 14265624.69 12812857.87 4807692.603 - - - - - 224.865 58.1 4 224.8923_44.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3088871.101 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1757402.703 766663.1376 826656.8932 1607340.632 0 0 0 1204021.045 0 0 1198177.648 1103893.081 0 1403332.874 1558429.142 4666603.702 2985052.415 2418474.411 0 0 647791.091 0 1291826.614 853345.614 1430926.061 1835027.496 1529669.322 3152867.211 0 0 0 0 0 1754260.796 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4109062.592 1458237.302 0 0 0 0 1055735.601 0 0 0 0 0 0 0 0 1577322.637 2119729.491 0 0 0 0 0 0 0 505605.4153 1418552.277 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3884935.388 1912309.917 1663699.199 0 0 0 0 0 4344463.757 2420843.455 0 0 0 0 0 1434779.23 1772477.844 0 0 0 1627679.732 0 0 0 1031594.998 0 0 0 0 0 0 0 0 139000.9826 0 0 0 0 0 0 0 C18242;C18243;C19199 235-Trichlorodienelactone;235-Trichloromaleylacetate;22-Bis(bromomethyl)propane-13-diol;Pentaerythritol dibromide M+H-H2O;M+H-2H2O;M+H-2H2O Multiple NA;NA;NA 224.8923 44.8 4;4;4 224.9559_52.1 722627.4501 0 0 0 0 0 1223074.046 0 0 0 0 0 0 0 1170690.776 0 0 0 0 0 0 2068532.624 0 0 0 0 0 0 0 0 696441.8309 0 1082908.432 0 0 0 0 0 462434.0926 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1015053.888 484456.7335 0 0 0 0 0 0 0 0 0 0 0 659976.9559 0 0 0 454498.7859 0 0 0 0 0 0 0 0 696265.6287 0 0 0 0 0 832441.5637 0 0 0 0 1540558.592 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1367986.957 0 0 826955.7123 1961116.409 0 1015006.683 0 0 404716.1664 0 0 0 803125.2697 624818.1678 520463.0128 1846778.419 0 0 1505211.924 1676483.718 1627091.651 0 0 0 904210.429 0 962181.1769 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 745062.1564 750315.8759 0 0 0 1669706.144 0 1384077.25 0 0 0 0 195258.798 0 0 815855.9267 547865.582 0 0 538000.6885 852110.2093 0 0 0 0 0 0 2021504.973 0 0 0 0 0 0 0 0 0 C19120 Dixanthogen;EXD M+H-H2O Unique NA 224.9559 52.1 4 224.985_59.8 189945.6837 0 0 645929.5439 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 533547.7209 601709.2293 401372.574 495618.4654 991960.7115 946241.4572 123498.6775 116284.7098 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 764757.6437 746603.4502 543758.0811 563758.3633 764074.813 892778.0256 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 657543.3111 514922.1886 586831.5434 683795.2896 454578.9339 345444.5979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232176.1378 0 502392.3057 0 - - - - - 224.985 59.8 4 224.9879_282.9 8591651.97 6143031.747 5401159.011 6069846.038 10105266.35 7761051.659 10808348.13 7437077.901 9704971.691 10845519.1 6134024.23 8974384.714 9336279.821 9318442.838 8180140.375 6339678.348 7037963.657 9280730.178 8306743.787 9189442.41 945780.1576 7110283.757 9218322.719 10041081.94 6697730.058 10024580.78 8988723.744 5860441.101 8254642.811 4199041.338 9328694.041 3671949.011 11267897.74 5068079.609 8530815.437 5422614.274 5721632.597 9265490.685 9826683.83 5993796.875 8508925.706 9418519.667 11098684.4 6757186.592 9843127.937 6666402.782 6708832.439 7698283.66 6323140.777 9314296.672 8574076.664 8145571.161 9792885.006 9658722.367 10317521.95 8795043.788 8897624.406 7229452.856 9364612.775 8930894.912 8933984.476 10472589.82 10297769.45 12195760.06 9092036.531 9022998.329 10176586.78 10980751.02 10483610.42 13437149.72 9539994.115 8787167.911 8070232.547 7869764.853 0 7603456.581 7867351.138 7310825.137 6298375.591 7400973.945 7520149.732 7681838.889 7807168.596 8073704.975 8542795.272 7802307.281 7658432.341 7457543.558 7311067.294 7233984.615 7283884.796 7470843.166 6247184.665 6708062.505 6855956.998 6604899.637 8920367.296 9431066.053 9170193.745 8158527.899 8753672.924 7821075.638 10443881.02 8252346.724 9011520.071 10223336.69 8797595.061 11153363.91 9165757.347 6927075.675 11480367.82 7794543.915 0 9866366.267 7359217.181 7372162.199 8874665.632 8254038.313 8356337.344 8773646.659 7055357.088 8003208.043 7907672.53 8714901.327 12865180.27 0 8151266.187 8937662.668 0 0 0 6711297.114 8639168.59 7486204.803 11793731.26 7401029.566 2879470.835 8057621.636 6808357.521 8088927.411 7218547.667 6237956.495 7093939.257 6773975.912 6825989.928 8344902.771 7805921.582 7964895.587 8695427.36 8964848.232 10077481.57 9792860.029 8897687.469 11090207.47 9256055.557 9581847.065 7643843.704 8208449.28 9309215.511 8575009.725 10718876 0 0 8116062.19 6454364.396 0 7967226.83 7783938.325 7556237.528 0 7120428.612 6716644.431 4671752.507 8410178.562 0 0 9276457.456 7984522.135 4793756.939 9058212.175 10087641.98 6728627.005 7434251.391 6229387.216 7639743.941 6662140.224 4856556.356 8506293.811 8017943.787 11079852 8873913.44 C18448 Methyl iodide M+2ACN+H Unique NA 224.9879 282.9 4 224.9896_11.6 1354007.177 210342.2274 226854.5126 194873.2977 379531.0706 484073.0666 217573.7921 369831.3236 297722.3446 310937.0436 318920.3979 247034.4748 381836.2855 285494.0991 144815.7885 354929.5934 303420.9687 273713.7864 332690.0054 394650.2804 273672.817 433563.8692 220899.1465 250797.9748 224791.0175 358417.2324 170529.2452 301763.9817 280317.1528 228619.3858 265951.212 283473.8496 363667.0133 173727.2529 174176.8927 242161.3852 189094.8969 347455.1708 342496.7282 424848.9824 226646.0235 312981.4196 347127.8703 135082.6969 330213.6292 153275.6404 162180.3523 207813.0461 182591.5643 259233.4527 291827.1804 242185.5403 226748.5149 245912.2587 238201.4409 347956.1496 196250.9833 233786.4272 355357.0488 249489.8552 477608.0054 255151.1769 339801.6811 1521981.76 346072.7571 274789.0856 388319.0702 404438.5534 451909.9671 380707.49 202372.6722 266065.7255 238789.9678 247979.798 292537.2336 219784.6328 259053.2859 231612.486 193116.772 292042.1068 218949.0731 412382.0755 191042.3339 323652.4797 381894.3616 436178.6782 241893.3995 174497.5086 247820.0625 314128.8502 250196.9898 230320.2739 209628.4297 275598.2439 220328.3171 216255.063 198024.7898 289444.0243 178653.7986 287097.8543 317677.1702 162253.8745 372574.385 176455.602 331960.7949 246661.0878 244958.9279 382688.6952 536603.4064 257302.1462 0 259172.7538 370420.8596 280786.6476 555161.5091 0 335114.7696 452318.1083 408638.0246 458870.8189 174329.0654 490462.6826 145111.7566 923634.9133 633049.5152 570364.6165 533308.9034 392076.6327 194582.8134 294955.8023 613007.9555 307478.1708 337568.8951 536754.1718 630012.8024 721612.0831 231475.1974 417805.8632 515346.8824 0 0 97376.36314 370348.2689 0 85475.20386 103725.9751 92777.09105 207142.7732 136818.0699 182135.7395 492653.8897 157812.6471 252644.7674 129842.8372 171685.5021 419380.9622 261335.1894 594330.2752 246340.8645 497370.6604 391920.4704 494675.6401 244817.2758 441664.3568 600695.2963 560080.8156 0 145565.7296 154957.5554 512851.9905 417301.9742 217398.0145 335396.8324 467282.0872 504285.7451 385124.7117 710411.1467 494316.6921 323850.3485 383348.4042 568161.9961 388475.5397 480647.5643 475613.5612 233520.6003 0 0 65498.01349 150578.3898 102539.5064 263109.5567 C18448 Methyl iodide M+2ACN+H Multiple NA 224.9896 11.6 4 224.9896_124.9 0 0 448683.5975 0 10192254.96 9167027.319 3554972.498 1083285.725 4581625.299 8011570.854 4944901.445 3245378.11 4439966.665 3170204.35 0 5986163.748 0 3278763.766 3026571.608 2526656.909 2092479.267 12631160.67 0 2308660.906 7692525.137 7614785.207 0 991334.6106 2722165.214 2001479.592 2713576.239 0 6528148.621 2341179.839 3124356.721 2507526.695 2177480.449 1593909.195 0 993673.0349 2080856.855 7231425.318 5398673.909 2214801.025 10342392.4 8095373.478 0 0 0 942165.1676 2156261.849 4704442.41 4243587.27 4051847.02 3503052.373 4841755.478 7315553.384 1961168.973 1913778.647 2913942.586 3807318.442 5204272.918 0 10158022.86 3084007.205 3123440.198 5011178.957 4971902.184 3546040.091 4797754.945 2581613.88 2800811.634 3192978.88 4028749.731 1765072.573 6942040.747 1597243.813 2123494.037 1209601.712 4684038.605 1605043.184 722346.0199 3282430.639 7427002.506 3951890.791 5796901.424 4572605.743 2234640.012 2233554.023 6449445.709 1730245.449 1032278.974 3893578.441 3386133.819 3710076.603 2092394.118 5153034.012 1020297.214 1234504.256 1476286.22 1509825.886 1651425.58 4899287.905 1138574.2 3290289.541 2284084.299 1073623.608 1517281.61 2302641.809 1483148.547 2736362.358 1146050.166 8155858.742 1770416.86 1346931.017 1096151.053 956810.4263 2078499.531 2080917.484 1889225.963 1271455.122 1631047.95 1681451.173 1996545.907 7149593.882 8419764.973 1898911.361 2978904.646 21968812.48 11628477.82 7911997.949 2427238.47 4918053.658 1716351.215 8005019.253 1287161.555 1252376.865 2103688.942 2798576.393 2494828.29 2928994.718 1810468.084 925250.5974 1024568.56 1107678.754 948272.9225 795873.0265 852134.8424 1096919.818 847967.5727 2891001.541 851953.9322 1056220.843 993682.4048 1718028.739 4843036.649 1653567.939 2742344.764 1405338.828 3321132.346 6001544.994 11102167.41 9134519.543 4044211.041 2125156.325 4351272.211 1209582.3 775292.0803 1048329.204 5797984.748 3881017.848 2085151.093 771423.0337 3754329.502 7404553.521 19629249.41 4446363.343 1439942.598 9827926.173 2454487.19 4711114.829 2443719.738 1713271.357 907824.2827 1640565.46 1611416.868 1853988.607 1110026.688 762080.3124 769304.8131 1073285.188 C18448 Methyl iodide M+2ACN+H Multiple NA 224.9896 124.9 4 225.0295_233.1 1203739.27 2148760.374 1420592.749 827278.5971 683636.4694 601980.7656 1463292.026 867338.3599 0 103454.8912 333525.1582 660091.1263 377581.0169 390027.7032 383424.2898 0 438394.983 823530.6159 793824.7632 54219.51179 0 579721.0713 509995.8022 507610.8422 316225.6455 539641.1857 577062.2393 177937.0006 44632.38287 460875.3243 324499.4567 482413.0107 0 154587.0504 287824.3572 0 0 500689.2864 0 0 338766.0536 0 0 230958.9971 0 0 221552.672 233958.7102 0 1376036.093 593990.7164 1026446.637 1156841.587 885229.8521 355550.8624 0 371091.6702 998632.6689 588577.9621 668796.3026 988551.847 1081442.456 1259957.862 0 923770.9294 288894.3211 205640.5559 0 883879.2875 948609.5622 727894.1956 0 223704.0619 589878.9334 81737.60466 0 449823.7861 109654.6955 154466.0451 460282.4616 0 677011.4717 0 376642.9708 0 0 0 0 545853.7295 0 270551.8855 330532.7492 206103.4267 392056.253 0 0 323257.4911 785784.2279 0 0 917156.5553 836096.6975 0 554172.4604 0 0 0 0 0 0 438596.6585 973858.5669 0 0 511001.8643 0 679126.8406 0 0 0 991652.788 880043.1607 0 0 0 327930.8947 190393.0204 0 0 0 710693.5154 0 0 605296.1006 0 0 0 831760.0383 0 745608.7551 1031847.739 0 0 321922.7936 0 777435.2017 889620.1188 160933.3904 772558.0752 622884.4145 0 1060855.877 341364.4428 769682.2524 538622.9577 0 0 0 275855.308 619968.535 0 0 0 0 0 0 415578.1018 921277.1034 792818.1784 0 0 0 282135.3346 0 0 0 0 0 0 0 0 0 0 0 0 477080.3485 0 0 0 0 0 C03510;C03829;C06712 L-Methionine sulfoximine;(2S)-2-Amino-4-(S-methylsufonimidoyl)-butanoic acid;2S5S-Methionine sulfoximine;(R-(RS))-S-(3-Amino-3-carboxypropyl)-S-methylsulphoximide;Fluoren-9-one;9-Fluorenone M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=SXTAYKAGBXMACB-UHFFFAOYNA-N;NA;NA 225.0295 233.1 4;4;4 225.0346_72 67161970.97 22603234.98 64695042.35 64667113.38 95897173.75 95859070.63 74645004.19 89531693.96 100527418.5 154561319.2 156744935.2 157778745.2 92853249.58 120275498.4 74719622.13 109601221.1 72411324.01 63304694.76 109929056.3 127611171.6 165373308.7 112894421.4 71207253.4 101024758.5 94582242.85 94390235.38 75450781.13 179065583.3 117625369.4 100989269.8 95861457.67 104875271.7 75627036.06 84747926.22 102299243.3 144834061.7 150692472.5 97484534.66 93426071.44 93909170.02 90992357.36 100775259.1 147856179.1 130372289 92441766.76 95582106.71 67510091.24 68175361.08 25049730.05 26605365.03 53625871.03 55491376.68 64797017.93 66179838.9 110909616.7 114147478.3 113309976.5 100534633.8 98390860.87 202824608.4 99657364.58 107061674.5 121363833.1 111906535.4 101617958.8 78598218.19 110887388.4 132037258.1 142241818 121131589 78388369.76 87099407.84 58198976.61 58311048.22 100579621.5 145218413.2 72857150.48 116537230 104511761.8 95923379.18 107622562.4 110794687.4 137520591.8 119410709.8 90381196.88 143594620.7 112187249.7 80288742.95 109965588.8 125708163.5 87158648.02 106214114 90424793.78 89862976.79 47555494.87 47547692.16 24062158.56 27606028.41 64220644.56 62842585.89 60420631.48 57988521.7 126853962.3 83053628.14 84742731.44 81713492.93 109044793.3 85075984.01 117357889.7 119667986.3 20006921.64 127563366.9 117794467 149889351.2 98809265.87 96550160.74 87981719.6 130467569.4 128083118 123699341.1 57660954.82 56621399.75 129706878.9 78259737.07 99235773.28 123092383.5 106692100.2 90741946.02 143899004 126742321.4 127465102 96666372.51 117676572.6 91418117.27 157692840.4 113564092.6 137419266.4 105794106.5 156725180.7 83736944.49 86156759.69 86062192.53 59410041.03 59730436.04 29189806.23 26915314.58 67819990.24 68406782.84 56469335.69 56967472.34 107040856.2 77195398.83 83409404.25 87161907.75 125048797.2 93305885.21 81673902.14 85374601.25 106905470.1 128942380.6 108526522.5 156692969 114171940 91154723.41 109470950.2 101553136.4 100029905.9 54263888.02 54688877.51 99039247.04 111969063.8 131762123 71136512.11 152442925.3 153809241.8 143821137.2 116707137.5 102251267.8 81287253.03 129730391.4 150278810.1 111887750 95419455.67 160141315.4 115507232.4 86289043.56 87219250.64 69769060.33 70457265.4 27330228.31 100653041.5 C12283 Saccharin M+ACN+H Unique InChIKey=CVHZOJJKTDOEJC-UHFFFAOYSA-N 225.0346 72 4 225.0467_60.2 78885832.46 301384493.6 323374997.2 327326263.7 196734911.4 190391992.2 73103011.03 72150028.95 67808345.2 61355603.02 74560149.64 55277265.68 73794075.86 70225987.94 76686612.61 89178386 98522894.78 97378324.13 70878642.2 61766838.87 79976569.81 116279389.4 178420615.6 100424823.4 171381923.9 193355376.5 69679758.65 58666448.4 75894921.24 75754970.86 67691515.73 83574554.95 81985370.45 85647908.83 87464897.36 56808951.35 53496025.44 108722687 85959523.8 106374135.2 96930071.07 130057852.1 87267465.86 81387802.13 175655625.4 163745642.9 315567458 320002938.8 305673850.8 256581274.5 407260920.8 417745881.3 134809172.8 129019580.8 95585341.68 92480265.79 93382091.85 96364578.38 97497861.14 77220115.31 96874590.92 98605839.9 108827286.9 82522201.28 94233869.22 97208233.81 81617830.51 99826479.82 83040124.29 87036030.22 99273608.45 98824064.36 119740456.9 120671344.7 88147263.29 91613317.24 101656672.8 82009235.21 83694432.2 88366731.17 85771870.91 94716250.87 84776549.15 90573859.34 93834853.95 80794990.82 87949969.87 88636429.94 104269993.8 101737246 102439304 96577354.12 124430023.8 126741636.6 359911559.2 369893387.9 258496182 322986589.7 362776420.4 364576953.3 128630715.2 128398122.8 69139202.16 74848887.65 83558867.58 93291798.68 75933831.46 93053591.82 65687204.18 39797592.92 126979936 77152031.51 102039689.9 71420098.34 78763465.07 92327415.59 82421239.46 88984369.5 84954193.29 83887873.3 120584423.6 129719324.5 84790513.34 97701214.67 102558397.9 87832396.08 97405587.82 105750000.6 88844739.28 90032043.75 91639259.83 91893740.08 93226330.86 77520712.16 78612308.26 90917731.65 76316948.99 104573220.5 91970413.08 126314285 135535862.1 125654083 348845514 331838795.2 335991845.9 369721805.3 297471432 288823883.5 107701834.8 107755042 84083583.43 58871826.88 93246619.69 71607558.02 88984070.4 98127694.25 104736490 113365387.3 88093801.65 55582097.67 96387149.44 94107679.93 64934215.73 81170447.23 92152960.07 109154267.4 87360557.93 115636610.6 115335384.7 108370982.9 155961677.9 111632856.8 104391826.6 63934839.91 109668344.2 99697497.02 117231516.7 98841661.67 104042404.1 87845157.35 98982109.11 80799409.59 102176916.5 77805089.33 76831093.54 107350602.8 112257491.4 280689521.7 281780975.6 410549096.4 92243461.32 C01044;C14426;C14585;C19136 N-Formyl-L-aspartate;Acephate;OS-Dimethylacetylphosphoroamidothioate;4-Chlorochalcone;3-(4-Chlorophenyl)-1-phenyl-2-propen-1-one;ANTU;alpha-Naphthylthiourea M+ACN+Na;M+ACN+H;M+H-H2O;M+Na Multiple InChIKey=MQUUQXIFCBBFDP-YEQUQEJONA-N;NA;NA;NA 225.0467 60.2 4;4;4;4 225.0606_26.5 0 0 0 0 1409856.219 2511387.311 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1323047.075 5082208.06 3125748.522 2620063.771 0 0 0 0 7797499.371 2024718.374 0 8131574.626 3848231.075 0 0 2281636.188 2606880.044 4186994.405 4004284.883 2381640.429 0 0 0 0 0 0 0 0 0 0 0 0 21240950.71 0 0 0 0 1589465.009 0 0 0 2563390.459 3318053.659 3449181.556 2205351.616 1054288.656 0 3172269.86 6330895.902 2772614.038 2163100.088 724930.6911 3866177.584 3139781.085 3325066.902 0 2597971.252 0 2201454.665 0 0 3847126.028 0 2440597.731 0 4992267.942 3109552.173 3701677.314 4012725.74 560258.0483 1486826.298 2651093.426 0 0 0 0 0 0 0 0 0 2798230.118 3736127.695 5381737.785 7085527.643 2484393.738 12926648.76 10148578.8 6205636.738 0 0 0 0 0 0 0 0 0 943960.6498 1855630.869 4918557.82 1983366.516 1999077.957 0 2328863.62 3691038.483 2923037.006 0 712222.3461 4571251.135 0 1780998.056 2639825.086 1196903.552 1735766.469 3560292.153 3595124.103 3657215.379 0 0 0 0 0 0 0 0 1585176.21 0 0 2114113.076 2934763.851 0 0 0 0 0 2430484.816 0 0 0 0 0 0 0 0 2717748.832 2706921.014 2567789.462 0 0 4314105.678 3441676.019 0 3380963.985 0 0 3159556.512 0 2032952.939 2656289.215 2577720.852 2865048.67 2024218.678 1931260.69 2011026.698 0 0 2380286.657 2551792.629 C19272 Nifuradene;1-(5-Nitrofurfurylidene)amino-2-imidazolidinone M+H Unique NA 225.0606 26.5 3 225.0825_44.7 0 0 0 0 0 0 0 136504.6214 2855429.283 0 0 0 4151017.889 0 7835588.069 0 0 0 1702945.907 0 0 0 0 0 0 0 3971037.553 0 0 0 654735.8592 0 3442604.451 1079902.494 0 0 0 0 0 0 168355.1259 0 0 1570085.882 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3096705.127 0 12294194.06 0 0 0 0 0 1157521.846 6189897.736 0 0 0 1036717.106 478879.2715 0 0 1614884.555 398970.6839 18835258.45 0 7596760.476 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6988424.049 6767680.712 0 0 0 0 0 4519768.759 0 0 0 2545118.878 0 0 985007.6117 0 0 0 0 0 0 4768215.419 11540126.23 0 2741066.493 0 12838994.48 5941516.71 10885710.46 14636644.45 718325.3832 5054430.901 0 1892868.101 1696843.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2343309.638 1469849.487 1745000.381 1571213.029 1589860.315 0 1595547.871 2482843.476 1385540.409 2029638.559 0 0 0 0 0 0 0 1540752.768 1067425.072 0 1450127.009 2267752.147 19676587.1 2131795.595 2134924.899 1695661.004 4081539.433 0 2273370.965 1936201.567 1629085.017 1593606.255 1937743.702 0 0 0 0 0 0 C06658;C08271;C19265 Proclavaminic acid;Proclavaminate;Coprine;N(5)-(1-Hydroxycyclopropyl)-L-glutamine;Methylthiouracil M+Na;M+Na;M+2ACN+H Multiple NA;InChIKey=OEEZRBUCLFMTLD-UHFFFAOYSA-N;NA 225.0825 44.7 4;4;4 225.091_20.5 0 0 0 0 0 0 0 0 0 0 0 0 7817571.783 0 386628.8929 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6137105.453 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5126941.67 0 0 0 315760.6731 96974.15747 442506.705 500371.9847 1152991.609 266739.9635 0 541409.3315 166540.7112 201290.9705 245493.1848 0 2448127.494 0 0 0 0 2202499.104 0 0 3081036.342 28669.14844 0 0 398661.4927 163475.5841 837425.2185 302575.674 237313.7804 454664.0336 0 53869.77594 4578185.151 0 0 0 0 0 0 166234.6112 0 3017999.004 0 0 0 459083.8854 0 0 439629.7668 348545.9769 0 221197.2342 1619602.734 788420.2739 1136946.807 1123737.096 232198.2115 337208.5069 274489.0848 260773.2367 298175.9259 14269010.77 329361.9844 322159.9245 223235.0184 226501.0471 522260.9747 0 231719.1058 258481.7315 2160590.817 529010.7737 1333649.002 208343.8698 555564.9791 889379.2357 312982.5319 256114.7252 318024.1417 272664.7543 4516560.08 253238.9719 1402041.82 643328.2117 844277.2978 244403.1053 347213.0561 219899.454 257718.7975 459699.6389 286323.7435 328156.5766 622199.0871 81639.95346 0 0 0 0 0 0 0 0 0 0 1440460.316 422739.4599 268380.7102 89208.17564 1933142.666 0 0 0 0 0 0 0 0 239952.1856 303582.7491 184274.4954 467999.0332 0 0 0 0 0 0 0 0 0 998734.654 267653.7508 287787.9852 265790.2209 53836.76549 0 0 0 0 C00766;C01927;C02099;C09321;C14231;C14232;C16208 Flavanone;23-Dihydroflavone;Isoflavanone;(2S)-Flavanone;2-Hydroxychalcone;4-Hydroxychalcone;4-Hydroxychalcone;1-Methoxy-2-hydroxyanthracene M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;InChIKey=PWWCDTYUYPOAIU-FLIBITNWSA-N;NA;NA 225.091 20.5 3;3;3;3;3;3;3 225.0986_32.1 0 0 0 0 1641494.025 3161537.165 0 0 0 420084.5624 1242424.341 94207.84429 122818.8728 0 0 97784.80072 92392.20663 0 0 0 0 4921993.897 0 0 894609.8559 1490286.94 0 0 0 0 0 0 391105.1157 0 0 92910.74011 0 0 0 0 0 0 101926.5195 0 838542.6209 1228152.985 0 0 0 763432.7039 0 0 2174436.979 1195407.251 0 750413.1075 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 982348.1318 965685.1565 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 911605.1462 1297157.856 0 0 0 0 0 0 1628983.563 1217538.626 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 685880.1917 462003.5588 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1231623.852 990824.4953 0 0 534270.8064 730018.4579 0 0 1563666.703 1334851.215 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1201127.101 977901.2908 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 650561.4793 823327.1346 0 0 0 0 C03088;C05133;C05281;C10902;C16624 5-Hydroxymethyluracil;4-Imidazolone-5-acetate;Imidazolone acetate;(5-Hydroxyimidazole)-4-acetate;5-Hydroxy-4-imidazoleacetate;5-Methylbarbiturate;5-Methylbarbituric acid;Methyl 5-hydroxy-2-benzimidazole carbamate;Isoniazid pyruvate M+2ACN+H;M+2ACN+H;M+2ACN+H;M+NH4;M+NH4 Multiple InChIKey=JDBGXEHEIRGOBU-UHFFFAOYSA-N;NA;NA;NA;InChIKey=ZGGPNDKKJIWQJU-IZZDOVSWSA-N 225.0986 32.1 4;4;4;4;4 225.0999_91.3 0 0 0 0 0 0 0 137710.4483 143928.7571 887010.5489 493400.4443 1324221.207 864200.6406 0 315263.9576 225711.0072 593487.9045 0 0 0 0 478917.985 0 0 0 0 0 486731.0011 167050.9622 0 0 0 351982.0906 0 0 848773.5972 0 225941.82 0 0 247222.7678 592594.3788 294962.216 170971.6338 0 0 0 0 0 0 0 0 0 0 0 0 0 209670.0683 0 239372.9269 0 0 0 0 0 0 0 0 0 174190.9942 0 145976.1619 0 0 309704.5199 0 0 0 0 246448.7273 0 0 0 0 0 0 270413.1944 0 0 304107.2475 0 712926.4233 129735.4217 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229719.4014 0 237618.5701 0 0 841607.309 178928.3028 0 0 0 0 0 0 0 0 154544.863 0 0 0 0 323422.7016 227586.9861 0 0 0 0 174553.9328 165919.1285 0 0 0 0 0 0 0 80374.93969 0 0 88801.80831 0 0 0 0 0 1332905.405 310280.8623 0 267467.2032 0 0 0 0 0 0 0 0 0 74778.02917 131362.4422 0 211000.4962 0 0 258544.1647 0 174836.3724 185157.5645 0 0 0 0 791031.0753 179103.8627 0 1610622.197 61540.38928 0 0 0 0 0 C03088;C05133;C05281;C10491;C10902;C16624 5-Hydroxymethyluracil;4-Imidazolone-5-acetate;Imidazolone acetate;(5-Hydroxyimidazole)-4-acetate;5-Hydroxy-4-imidazoleacetate;5-Methylbarbiturate;5-Methylbarbituric acid;Lonchocarpenin;Methyl 5-hydroxy-2-benzimidazole carbamate;Isoniazid pyruvate M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2H;M+NH4;M+NH4 Multiple InChIKey=JDBGXEHEIRGOBU-UHFFFAOYSA-N;NA;NA;NA;NA;InChIKey=ZGGPNDKKJIWQJU-IZZDOVSWSA-N 225.0999 91.3 4;4;4;4;4;4 225.1072_87.2 0 0 0 0 0 0 0 3319098.707 3623392.422 9396854.988 6706468.373 13324327.81 9149296.377 5105845.074 4151100.47 3927479.829 7472484.701 492358.1791 1361715.116 0 1212356.611 4911443.589 6742457.893 4876231.255 0 0 1157087.098 2872104.908 4066756.344 1503865.122 4066443.668 1531135.948 5055817.715 2173029.199 833407.8784 8629895.483 7535565.977 3052491.287 245946.4773 2376861.158 2557327.743 6540320.134 4378230.892 2127832.239 0 0 0 0 0 0 2211018.232 5448935.72 0 0 5693489.922 3810911.965 4023234.441 4811066.917 3864427.368 8597134.528 0 4028282.576 772743.5175 3063426.291 1863658.152 441989.3428 0 7646346.065 804272.2563 5227155.269 1595759.832 4556717.264 0 0 5017287.856 2365410.612 4291639.516 927051.2594 1629140.919 5504157.915 2514740.302 1509271.979 2997333.14 4667630.67 2102440.746 14252941.96 5764406.403 4661500.022 1879235.993 8463302.892 3065782.698 4482675.079 0 0 404708.4043 746922.772 0 0 0 0 0 0 1504388.929 3216005.306 7815936.157 1137181.426 4188216.443 964355.0862 1865829.862 3132893.868 6019251.946 0 6125144.53 4454583.839 4106646.737 0 5928725.386 2159019.88 4774886.658 10662862.71 0 0 2311962.658 2303634.103 3773183.254 3343483.835 2185986.33 3980204.441 11766439.09 6174153.641 9502618.178 7298104.785 2827184.102 344961.1034 6761336.927 2149617.243 3303545.127 3546778.117 1189488.483 352352.6746 0 0 0 0 0 1517007.601 1572151.827 1395318.94 0 0 2671295.626 1644026.789 1901599.845 1707094.097 2308796.037 3938499.118 1963454.046 3843637.367 2595674.177 2425210.462 3050951.73 2280251.581 2220350.727 2493069.218 16092056.39 3246324.008 2452516.013 1295417.04 0 2744433.129 3313478.606 2658285.578 2155837.037 3992904.546 4318074.937 4788288.102 2994135.964 2562721.654 2980823.631 3772083.904 3008877.089 2874808.747 3044086.959 2255095.669 3236950.394 1380641.32 1394102.946 0 0 1663375.52 0 C00579;C07521;C12183 Dihydrolipoamide;Dihydrothioctamide;Thiopental;Obliquine M+NH4;M+H-H2O;M+2H Multiple InChIKey=VLYUGYAKYZETRF-UHFFFAOYSA-N;InChIKey=IUJDSEJGGMCXSG-UHFFFAOYSA-N;NA 225.1072 87.2 4;4;4 225.1091_268 734767.8746 0 523790.4061 211911.9181 690064.2093 992216.5952 856828.5227 774830.7225 599424.6172 513652.9874 310038.6996 396511.8696 360659.4914 833501.9619 493223.1389 818317.6274 881448.5821 483147.7246 913930.3131 835177.3095 734174.2281 401683.7151 586763.5871 460586.0898 626521.0172 357621.5809 681232.2602 725890.1896 749815.922 959032.096 485518.627 566518.5241 781354.6945 939613.6565 526865.4579 752659.8385 355434.8501 500507.7395 367026.9175 441571.2931 370002.2096 563022.0263 291341.9058 771813.9917 602819.9741 662653.0293 434043.8929 415028.1752 705386.8259 577822.9362 598311.7048 594778.55 813274.1584 625151.9414 842151.7839 727473.1632 242384.2614 877197.9354 486343.3607 607699.3595 357890.8021 496364.8296 513440.7242 613194.8179 605238.6473 676623.0673 665434.8038 417023.6989 335809.5749 433888.7422 477288.8187 900296.8667 667300.9548 894743.7889 607063.3844 462748.5416 647018.536 204250.2456 337754.9527 746799.2787 671127.2488 745787.6966 1104133.358 873120.2765 1101633.392 343540.3092 724169.9462 838305.8633 593273.241 728206.9113 440849.5361 509932.4178 457106.5137 438581.4891 492886.0532 453979.9364 419299.8487 459849.7339 362678.7506 317639.819 486956.5433 595811.9298 915837.8408 681537.8977 427633.6384 460323.8156 409828.7538 263416.98 439680.476 751936.3427 412607.1942 385065.8658 615096.0564 510561.2169 807336.8421 654833.0854 578508.9548 922620.8296 475474.3122 553536.854 847934.5271 514160.2478 393020.983 498508.512 704913.4095 417172.3257 631899.1334 317820.3656 632235.7515 896041.0756 485216.4557 693486.4991 1147125.655 894029.4136 439001.2048 753567.13 808285.0055 618298.6222 626589.687 568056.6946 890662.2268 865075.228 473735.2305 636947.0638 667396.4171 594367.6465 732977.4168 258972.9131 403110.9178 730111.8998 406056.7449 776723.4556 886271.4436 304281.9612 794678.8287 746004.1815 639059.8593 336293.62 637296.4123 702522.0186 840639.8055 759704.1335 0 241405.2555 0 137695.2692 737504.1374 809245.6569 920898.9158 790508.4418 645705.0109 450913.2897 739165.0035 713051.7478 525770.0298 574325.2241 937028.7534 898167.6248 555489.9835 551448.3289 743925.9056 490338.4446 495779.2827 783852.1548 815745.7105 701721.6175 801342.2019 360216.5706 490929.6346 274732.9195 568804.4134 C00579;C08277;C10575;C12183;C14566;C17803 Dihydrolipoamide;Dihydrothioctamide;Sebacic acid;Decanedioic acid;Candicine;Ammonium (p-hydroxyphenethyl)trimethyl-;Obliquine;Diethyl adipate;Diethyl hexanedioate;Dimethyl suberate;Octanedioic acid dimethyl M+NH4;M+Na;M+2Na-H;M+2H;M+Na;M+Na Multiple InChIKey=VLYUGYAKYZETRF-UHFFFAOYSA-N;InChIKey=CXMXRPHRNRROMY-UHFFFAOYSA-N;NA;NA;NA;NA 225.1091 268 4;4;4;4;4;4 225.1323_74.1 11634056.71 6100167.094 1630911.894 1309337.958 17268610.31 17232944.45 5171491.329 5751366.492 21278826.35 22073047.69 16479271.51 10834648.15 0 22955527.48 6819318.22 10498826.44 4870569.111 6493406.265 12226053.73 9439623.751 25131363.65 32739414.41 1804932.512 10467794.78 17827413.9 19463149.61 16597559.24 12399259.14 11097742.42 10224088.01 14281676.41 12970083.92 15528564.8 21401518.94 18242785.69 31527384.18 16950373.68 13595906.05 8127022.214 19166550.58 10709347.12 26993233.37 29116546.62 24691810.16 17655598.55 17964360.77 3860197.182 3760066.894 6569324.849 5899865.763 4558629.513 4740484.776 3631388.426 3569851.145 14383618.9 8689320.049 12786277.74 7546302.429 10953614.54 9080978.674 3899580.869 7715618.511 20794344.44 9590889.442 16458835.32 6008849.922 14912090.72 9350640.18 25499204.68 10579448.39 11533839.58 24223026.35 3703632.251 4135290.109 20400085.69 42893340.25 15813599.11 7472855.214 17646270.68 17314390 12134170 14752660.06 25061368 28927839.35 20898389.58 20150085.31 18561413.89 24738771.05 14632977.23 24809798.69 15517187.98 17219115.45 13829206.76 13104441.43 4259014.583 4016595.674 5729149.496 5508355.375 4848417.432 4793726.778 4495784.092 4422693.252 15410117.74 15660156.88 12982303.82 15395368.79 13866775.42 18906714.67 23143162.85 30058025.15 11439795.35 8199926.362 27832120.91 16812436.32 8041245.455 9955337.885 10324754.32 16585728.53 15945960.2 12905114.5 4198261.056 4093898.868 16725775 11681478.87 7105824.114 31564077.6 9988221.147 21325280.78 31168261.48 12759796.84 25989497.92 14228510.84 19744054.48 14068920.79 42992863.37 13639614.93 15896632.15 14390011.16 13058637.17 12874935.11 9667511.623 8962229.709 4392080.408 4176054.708 5268534.695 6170906.182 6023865.143 5782336.621 4702089.162 4871593.188 20346418.39 8143634.678 11414148.71 8423767.027 13653441.31 19777363.12 13699047.34 14815141.66 9492112.508 15068836.41 23438010.32 32400222.65 3054900.403 3913791.29 2419292.955 17446736.97 11420843.84 4835961.667 4635236.587 28400239.98 12639107.59 11716673.58 7902757.354 23309901.1 24533745.29 32626035.55 18667676.29 8833813.667 24217009.33 13702568.48 31744670.44 15867955.28 17737567.01 22378655.26 25216910.54 9616634.673 9418875.217 5966468.606 5684721.323 6454420.873 14810597.86 C16566 Glutathionylaminopropylcadaverine M+2H Unique NA 225.1323 74.1 4 225.1387_138.7 2388610.007 0 0 0 1957113.181 1750726.426 1556149.536 1693974.23 2352254.398 2435844.761 2124131.066 1618999.177 2344247.024 2966832.712 2196132.303 3577327.367 1530650.636 2072328.476 2235912.975 0 1426226.552 3072305.847 1515891.924 1362800.82 2735805.042 2461758.722 0 1574449.832 1888705.999 2535918.128 1027333.505 547721.8664 0 1314021.983 1493754.399 1808710.414 964991.2008 2874679.148 1261091.818 1142086.336 926440.8734 627263.3085 1373957.516 705687.3079 1431414.989 2181803.85 0 0 506766.2145 546273.0488 1431600.451 2350646.495 1404781.883 0 2413784.548 0 1942321.192 2455654.794 2763338.768 2910451.121 2439563.544 1786591.804 0 2083774.62 2871893.522 1493776.504 1824329.435 2960316.187 2041112.814 1919506.863 1081356.825 1528086.222 1773723.611 2056276.479 0 1931063.981 1608021.32 1822039.971 1678537.443 1464701.249 1485774.035 0 1565218.573 0 2000246.086 1196811.653 1684741.009 1563019.246 2341359.72 1626628.74 1778538.531 1969405.798 1911766.609 2026834.67 1556796.56 2448251.595 345945.289 1254968.518 1907260.929 442487.3788 1175509.925 1772247.556 2699299.158 1590276.176 2086522.771 1755885.136 1874274.845 1386008.326 1939581.188 2250486.82 1900493.442 0 3078434.52 2029972.144 1505404.286 1806019.684 0 1995682.73 2091430.919 1848494.931 1834929.901 2249211.811 1315982.254 0 1972804.819 1737275.556 1607875.459 0 2411989.28 1756418.027 0 1792130.411 1708271.708 1202863.082 1893330.62 1931998.758 1254233.914 1643888.966 1792980.609 0 1520508.459 1466663.323 0 1698668.106 896166.251 842254.7356 833798.8302 1090621.987 894207.4042 908625.8668 1025364.325 885126.133 1045786.782 880771.3632 868810.5087 1049837.502 1017548.633 1142937.236 1032061.367 1049324.709 867788.3758 1087499.82 1057912.525 1407141.851 1380735.944 1003364.295 1150751.892 1045014.83 1049994.966 797151.5662 909473.4429 936314.1011 856155.5708 1087936.643 842260.4333 785965.2537 762815.1515 830169.7403 990745.7873 798762.4615 6366242.996 661154.881 969443.6393 1000149.928 5169134.033 781863.082 979915.4947 741552.3694 971333.3766 853604.9002 819516.767 C18421 Propamocarb hydrochloride M+H Multiple NA 225.1387 138.7 3 225.1387_199.9 1651399.747 1951072.265 819272.9334 1239614.951 2423517.635 2217709.91 1123683.105 2259325.034 2494159.525 2643442.358 3010582.975 2173541.032 2395334.669 2172778.744 2572660.022 3011978.395 1448552.661 2466500.632 2227889.024 2801609.138 2092256.695 2181206.81 2152185.237 2195147.912 2603418.418 2738404.745 2099734.61 3896299.332 5822942.477 2164275.263 1919109.472 917710.0974 2149622 1339433.309 5215825.765 0 4083623.84 3568691.321 2953578.492 3838374.955 3072226.439 948216.9567 1437131.668 2553794.307 2807687.343 4036904.82 1722437.909 1897060.032 1455406.476 2103072.344 1611208.561 2018700.06 2824578.996 1735868.332 2611668.588 3088154.377 3004239.904 2481501.903 2949299.068 2346922.901 3158273.193 2972212.714 495595.9648 3137834.094 3975813.114 4195078.349 3616673.534 1821286.173 3391069.177 2140112.931 921604.6458 2375026.401 2535640.904 2524050.738 3707174.258 1424108.897 1961086.439 3401899.881 2253241.059 2103931.665 2947385.745 1813948.757 1200573.874 2854831.836 1083707.848 3629450.748 3017691.833 3701862.469 4424870.562 3684954.292 1583288.333 3489038.29 576423.4016 3231543.346 1354290.251 2688039.705 1928710.483 1071860.047 2709106.595 1912691.522 2698885.05 1540575.205 1861586.068 2830221.356 4074587.36 2401359.974 3267616.546 2763166.441 4079175.258 2010089.369 1779446.857 1222423.614 2665697.894 4050851.705 3049966.263 3624250.483 2806647.547 3717839.563 2905307.789 2516325.17 1058358.146 4054192.256 2529044.816 2893561.772 1863332.297 3346667.061 262304.245 3693472.426 1044464.977 4047975.112 2378408.561 2441665.498 2943255.762 2493436.507 2231011.205 2135405.586 1598821.742 3073396.398 2318306.477 563510.8825 2073818.214 1137062.539 1979004.502 2300126.954 2033784.988 2291860.606 2248404.056 3292401.41 3446008.574 3347823.191 3215476.34 1872182.744 2667569.254 3257517.686 2970116.195 3231815.53 5140924.181 2185750.089 4147694.205 3990562.204 1957606.82 3133183.515 3068664.374 2652806.818 1731552.042 2065000.479 3551815.647 3688337.625 2910335.664 1243090.884 1230457.929 1797568.739 2018398.581 1582637.119 1309465.184 1397406.577 1719552.682 1758479.842 1056999.721 1486143.303 1084141.563 2244957.862 1349994.137 1154712.503 1324277.143 1217844.635 1459386.143 2100794.532 1612532.578 1429479.185 1519832.172 C18421 Propamocarb hydrochloride M+H Multiple NA 225.1387 199.9 3 225.1486_12 504781.9024 330743.944 242111.4164 265710.0661 311464.501 173082.0758 247912.5667 259980.944 286653.8222 266875.1619 264076.2117 2449283.13 281043.4702 281894.2085 292252.2972 293566.4303 271839.9412 237603.327 249653.8888 256055.211 207518.492 228955.91 257751.7069 249469.7952 424259.8361 241585.38 273787.1952 289333.0445 244103.8796 245586.7811 303386.9887 231971.9029 236384.5931 247697.4397 232513.6475 184473.4639 253841.6822 251930.6339 256148.1198 250540.4497 261085.8885 252333.4942 252518.5456 248433.2392 241723.1149 271780.5562 218341.3164 226776.4797 965844.3355 1189956.622 434201.7857 398366.8321 377349.0086 606729.4961 281912.1065 420577.4691 0 335454.2619 302829.9016 306762.2061 196737.2717 392914.7392 424737.7957 920847.0593 619133.0344 406216.3832 298360.347 471061.7629 208113.6352 278186.3125 415908.3952 327826.2794 364689.4833 522437.7089 323930.5445 323306.7106 393249.2433 220906.5318 350640.3143 221836.9048 300505.5826 159907.4106 302439.4676 167443.9691 258036.4785 418117.6276 208785.87 182495.5746 269972.1414 391748.2775 650828.0974 220124.5884 262051.6024 364224.2968 338260.4387 249378.0946 259661.6733 0 317560.6788 326467.1153 244074.2534 285351.9304 264680.1273 296878.2205 325878.4141 281676.5437 410670.0335 310038.0897 350452.0275 403433.1377 291783.6908 358035.8842 311968.6833 263176.4087 375955.9753 338040.0219 348125.1927 1553475.583 298481.1659 341921.8537 0 290687.5345 344517.067 317929.616 306355.3774 318547.619 406088.6196 284018.0294 342814.2288 294955.9512 313225.9999 322145.0895 298985.2913 320524.8293 198435.9254 275824.1611 278835.5942 253707.2431 297496.8895 267257.36 186452.4597 287451.0098 257098.2686 274902.4841 470812.787 819988.2669 248077.7866 318518.7015 141614.0413 209308.2259 244495.5016 256800.3365 266842.5818 261664.0132 281970.7543 294158.8965 337726.216 332126.7523 324066.4997 276491.9917 262999.2973 318059.5027 276216.2943 301721.6465 292547.4695 309064.3731 287053.5637 238619.4497 219491.215 343792.8955 259081.1871 301005.4568 2212854.862 293945.1085 277454.483 245473.1363 249323.9924 238298.7678 264428.1137 231882.4558 153314.9251 237071.2684 617865.0867 311108.2754 245337.2918 207457.1782 201703.609 225328.5178 206383.7844 113767.2652 197112.2893 C01760;C04166;C11512;C16318 (6S9R)-Vomifoliol;(6S9R)-6-Hydroxy-3-oxo-alpha-ionol;(-)-6-Hydroxy-3-oxo-alpha-ionol;Vomifoliol;Methyl jasmonate;(-)-Methyl jasmonate;()-7-Isomethyljasmonate M+H;M+H;M+H;M+H Multiple NA;NA;InChIKey=GEWDNTWNSAZUDX-LEPXEHPDNA-N;NA 225.1486 12 3;3;3;3 225.1487_253.9 1133308.211 600969.5645 1032157.517 1079414.754 1209087.11 700238.2122 988222.3889 795029.8101 839563.1698 557446.586 871627.7793 981902.0469 424421.6706 571413.2225 668100.0925 611956.4222 980724.3453 1063901.942 1093398.614 643232.719 912006.1193 476414.6272 815318.9417 434062.8912 955603.8383 436911.0282 975652.4469 736585.1773 1046266.099 508789.2715 989909.741 789751.837 587925.343 443129.2557 817061.9646 999040.696 879702.5246 495016.7143 313834.2925 767048.8631 900016.8773 445533.2556 610658.7667 278761.2998 485335.6628 827831.9825 791911.0078 797433.81 759493.6107 713549.5716 1286193.389 1077992.551 525649.675 1267515.351 774271.7169 666973.8078 881658.9415 903753.2187 676965.1217 632164.2445 436441.7866 1082571.354 853797.2347 1051867.662 1012889.56 1025547.157 791935.3667 758115.5933 760583.3328 792705.5287 608601.3885 782925.6432 819257.6673 723078.7883 697826.5542 657510.7722 905808.3505 560721.9133 593287.1719 697989.9574 963193.0298 473044.0995 737538.7986 573302.2013 379864.7524 804947.004 626297.2503 391365.9352 675388.1932 586167.7128 728362.1579 493138.8841 491793.2969 595158.9876 971316.335 627628.4884 490931.4769 945644.8084 836876.0995 730992.0888 760405.7402 480536.0417 1092049.37 895213.7475 700365.8146 667527.9764 932819.0202 723560.4331 1207410.11 614658.8341 492000.8383 997964.2687 872503.4986 485598.3262 359821.942 534157.9766 827762.5527 588132.1459 405970.693 853129.4723 755634.9079 467118.2883 962493.5441 577230.6223 608564.7631 714128.6294 969030.0789 535238.8417 875057.1038 276825.6187 587321.9689 581259.6104 561445.0079 769580.4467 918095.017 1097249.452 770723.2266 932840.1619 555750.3625 912077.5844 425585.2052 667382.6278 829062.0071 287253.721 1063835.883 703630.1396 522431.3152 644332.2789 622487.7589 498432.264 954345.248 560324.1663 554260.5505 795303.7168 543030.1681 1079077.449 1032876.534 893434.6864 743245.3754 850768.4577 734870.648 1085725.529 1107809.57 650031.5739 985940.7754 620365.0089 586039.0134 708133.7648 900812.9577 696976.6341 974646.0555 965074.8831 496262.2298 761847.4403 780017.7463 776615.6102 574154.4039 671161.7926 657050.5629 306826.2671 565245.9852 275345.0744 718352.188 597510.8552 664718.7405 728689.9844 708725.2047 514397.654 721035.3719 744230.9795 821995.6413 C01760;C04166;C11512;C16318 (6S9R)-Vomifoliol;(6S9R)-6-Hydroxy-3-oxo-alpha-ionol;(-)-6-Hydroxy-3-oxo-alpha-ionol;Vomifoliol;Methyl jasmonate;(-)-Methyl jasmonate;()-7-Isomethyljasmonate M+H;M+H;M+H;M+H Multiple NA;NA;InChIKey=GEWDNTWNSAZUDX-LEPXEHPDNA-N;NA 225.1487 253.9 3;3;3;3 225.185_12.1 2057281.96 841588.6014 257228.7092 178125.4405 220075.0098 131512.846 169694.552 177082.2995 210799.9676 158641.2375 202101.4275 193999.5685 169168.7776 205794.4604 182420.1992 206438.2258 214452.3623 182698.7812 180308.1331 181431.9899 201486.249 155109.3561 181259.3476 164181.4876 163483.351 135757.9981 165270.0312 185167.6229 167666.0044 181468.1439 161505.9515 169576.5611 160412.7835 161546.1693 188071.7139 195092.5964 165079.7323 155399.4289 171160.6107 163398.7114 184147.4636 165622.883 162293.6322 161377.4506 183695.6787 141039.0044 110913.194 157557.1781 1821169.159 1557239.463 173571.4051 209131.8501 250014.5075 135995.8158 258056.0466 211641.9809 254022.2161 213632.9957 248532.2043 250042.843 241323.0217 276000.4161 248827.9565 594874.4732 473473.4866 347765.9398 273268.6924 275450.9721 244619.6853 221001.123 245593.0556 217369.303 233880.5137 202030.0327 250667.1105 194139.9117 234909.4482 225793.372 219960.2344 195398.6297 197721.7017 238478.8414 184585.9628 181790.9269 256939.8918 225148.2956 236553.7953 199042.4037 195244.9979 216821.63 186476.4749 209125.4303 134023.8389 159327.4807 165385.3104 142786.1635 572675.7873 2113159.511 182059.0682 242675.9825 250204.0063 197631.9743 147631.8663 238120.1167 198454.5306 272195.6781 151193.3314 301282.0076 324428.4387 140959.5307 413484.5049 289385.4241 278981.1041 273982.1535 270376.5124 321665.6748 271994.2358 269077.7395 246182.2277 221713.1686 207676.702 126305.4843 219434.5731 283175.1689 267760.8544 293964.7031 274188.897 134248.3202 244516.7944 649480.3855 290132.8811 258138.0071 242999.7922 225548.5247 213200.4629 313179.4746 238287.9853 266649.8292 154705.3195 243538.7388 291111.8202 259588.7453 226523.9297 230484.7454 132084.1404 165664.8543 213262.2188 157367.9621 178461.2984 202717.7195 183878.7377 195178.2229 535852.2804 216852.0766 201351.6119 212770.8635 216182.8791 208493.4939 208856.1666 243408.6381 170522.0184 202196.9648 213974.5515 190381.3034 170028.9762 179681.4934 224609.1768 232627.9798 199282.3289 182979.1647 207514.6389 189990.6772 203825.7389 202885.4406 183617.5169 190552.6392 201073.2817 207828.393 225852.3853 210156.969 192023.8134 169555.6943 207523.7961 235972.7624 190230.4509 164597.0782 162896.2515 165225.3094 175677.9959 327837.8905 2716161.092 C15791;C15793 Teasterone;Typhasterol M+2H;M+2H Multiple NA;InChIKey=SBSXXCCMIWEPEE-UHFFFAOYNA-N 225.185 12.1 4;4 225.1962_280.1 609778.2184 606948.3172 887728.4218 1316902.849 1235413.941 845527.9899 783025.9261 1602376.378 1513017.979 866846.0015 992240.206 909156.3729 910820.5304 1108378.015 808969.7315 1337754.499 2879278.477 1563777.027 1840174.294 934430.2844 1351862.658 588778.166 1320439.825 1193660.959 1158577.429 675848.9897 1299668.306 1553316.745 2524432.144 5288853.873 3306700.282 459621.9782 756396.2006 1590733.045 1583307.8 1259814.426 1000228.29 1506416.799 975817.2279 787323.5039 757758.4251 1533938.862 1535704.946 1754323.703 1049125.418 1249245.808 1013175.833 1600210.922 1188445.082 959666.6457 725557.7959 1753699.235 753790.5452 1122851.493 2737865.359 2626997.924 1668330.291 632948.9657 1452717.686 2770018.107 491916.5227 1372059.337 1140752.865 845259.5612 337780.8391 697999.4418 684354.9589 950641.2153 880901.4114 1233802.148 1466261.688 1402671.58 565401.2545 1500123.542 1467171.259 1678260.052 594156.7526 2265312.789 826803.6935 3783056.546 3229956.588 673213.259 1284847.518 1071495.432 1227409.263 1610148.29 1505504.217 1620949.094 981645.2113 1559912.625 359302.3078 918246.2021 1379809.334 1735630.19 1185783.234 1774726.929 1322545.226 3373133.322 843861.9223 958979.66 1541494.705 794298.1138 466391.126 1147829.576 746282.7051 1541959.585 1788819.436 914911.7298 905852.7702 1179816.024 1806890.907 1529766.587 3235522.145 1446071.315 0 2188261.333 1335134.697 1791435.339 982165.6153 1487261.872 1797805.52 1250684.645 668917.9732 608208.0488 933406.8386 1282283.092 1289419.865 2822977.511 1665486.21 1211074.12 2153676.4 1077641.459 1552432.005 1504606.993 1725392.705 0 1103825.512 677367.5031 1894842.578 1161321.116 2350352.002 3152299.761 619571.3892 2672451.189 820550.6375 939339.8495 1768643.393 2617927.992 0 1532443.782 1154370.474 1542035.273 0 722058.1171 1306284.649 1615182.456 2960148.134 1019848.209 1535471.032 1727354.464 2307830.558 990294.3426 592894.7797 656358.8543 924093.1372 1902803.74 1014939.404 974865.8588 1115840.444 1836941.712 1397885.454 2446135.425 2849920.869 2161089.967 1836399.809 1154557.282 1198174.64 675006.7563 603260.7898 920491.8202 1729946.048 1368356.929 2274536.001 1771030.301 1191128.274 1563327.39 2245781.994 760234.0264 1674326.899 767607.2235 431150.326 C06183;C06521;C11358 L-()-Anaferine;Anapheline;Cuscohygrine;Cuskhygrine;D-(-)-Anaferine;(-)-Anaferine M+H;M+H;M+H Multiple NA;InChIKey=ZEBIACKKLGVLFZ-UHFFFAOYNA-N;NA 225.1962 280.1 3;3;3 225.2214_11.1 366052.2309 277560.0763 205104.7787 109113.5511 243329.399 209813.0305 161201.0393 216381.1366 195125.2501 214878.1767 199793.2115 190858.3726 186149.341 235501.6347 208581.4456 179480.639 172168.4612 209446.2584 184423.0947 120460.7419 145889.6684 185693.9301 156031.3981 143501.8806 222694.8936 153759.8025 176219.2006 192577.0807 153325.1866 163155.7709 145622.8423 210106.5002 166076.9509 158332.6267 199668.7014 181611.3484 208710.8946 189814.9826 187933.5534 94372.35348 181994.2367 188691.5318 174889.3592 183938.3108 188689.9722 91472.22844 157660.6877 122161.7743 142432.4968 137953.007 141868.1938 213379.2925 200736.0295 117457.7227 179546.3282 169279.7443 214719.4195 197617.7481 201455.8151 214494.4865 210698.0237 192552.528 234817.2657 328026.1099 348427.7002 278963.6608 212263.7602 226888.801 208344.5144 205088.5673 265912.1361 207111.9493 100718.9884 155095.606 165084.9979 94596.75242 181629.2414 189019.5582 168442.7569 181921.1469 152982.5889 192087.7793 176054.9624 158338.6998 135263.6203 209976.7161 137050.5691 153471.0148 169407.7701 190978.3354 167324.8569 164657.4562 161135.3101 94658.31302 148832.3218 143517.1386 105420.595 181182.0407 195107.9402 144671.1542 64266.82818 133156.9144 190682.6467 221684.3607 203316.9847 166689.3491 242653.7399 168603.5727 208636.9696 208389.6002 119435.6149 245780.5363 178195.4974 139558.0812 89009.55509 134323.6352 181066.4475 216754.6956 205065.91 222452.6703 275594.3374 187004.856 206937.7494 183600.2507 160080.4999 105793.6894 152852.8417 170446.1285 190535.458 123623.3643 82034.2754 83709.60635 173468.5057 200947.3239 119399.0104 133642.7912 246513.7825 220020.5891 124975.9975 129377.4017 217844.3542 201934.4899 181350.0361 218881.2253 216217.1871 142769.6444 208234.2423 211972.5169 165016.3058 138600.0141 204862.3652 221060.7063 315905.0436 183053.8525 204620.789 165559.7461 174331.2117 227675.8179 144781.2225 158162.1655 106570.5787 175128.5404 121887.5276 194883.0187 136872.4684 158710.4882 164498.3393 225590.7904 180698.8032 149722.7079 144791.8366 223278.1973 104228.2662 188843.1896 217043.4939 237721.3961 69994.28901 104542.8672 172028.8081 185593.5867 71521.22879 140049.8957 135467.5904 136973.9389 192150.9577 201968.9704 212294.76 177819.4189 184067.2837 205978.9652 192966.1181 C16537;C16665 Pentadecanoic acid;Pentadecylic acid;n-Pentadecanoic acid;12-Methyltetradecanoic acid M+H-H2O;M+H-H2O Multiple InChIKey=WQEPLUUGTLDZJY-UHFFFAOYSA-N;NA 225.2214 11.1 4;4 225.4983_193 0 0 0 0 1461213.554 1625100.776 400705.5901 474467.3177 997136.5136 895641.3007 998320.7612 548502.5077 504203.1691 843930.5551 785713.2542 528284.0903 896585.7669 408325.017 710280.2124 753794.4155 1164081.558 1227525.883 1255832.993 647941.2554 490523.941 1017844.965 339987.6876 513673.1355 437298.4196 0 424098.2307 583598.5363 538597.1306 331763.5719 649807.5011 795846.8948 471016.4909 350777.8473 202464.8938 726262.842 369078.7122 539057.1477 342173.8162 582770.645 1327245.597 1009010.401 0 0 0 523289.4484 1457996.715 751750.0283 764603.1936 547803.6683 670312.768 333248.9833 545037.9338 744221.8772 427336.2839 570682.1058 597335.2429 701203.4632 1204168.505 0 0 0 1844930.299 937870.2289 0 0 0 404668.5827 365653.8397 406494.0118 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400496.6715 0 329863.8841 1043496.487 440521.8066 385540.1082 275268.9318 337944.3259 114099.9633 197212.4334 0 0 299358.7385 320694.8006 0 0 0 0 0 0 0 0 0 329578.4772 0 969670.4785 0 470707.4588 1213251.453 582381.0738 672472.2335 928158.7377 343139.3254 454069.1522 519988.2691 0 276766.7465 508963.2442 431073.7756 641838.6647 0 587199.261 741055.5931 604991.1921 799436.0582 572722.5794 1217484.686 497226.6896 1019610.591 398165.5235 581848.3482 524712.753 952107.429 705483.7127 222225.3471 1031770.499 0 365627.8626 0 0 502203.2406 537598.703 0 0 478461.4822 0 1936610.937 0 0 0 476810.8797 442605.3451 0 0 0 0 0 611173.8338 533862.5549 0 0 0 0 500641.3343 435872.974 551630.8399 0 716574.0506 0 537235.1436 0 699652.5294 701238.7442 519788.7973 622302.2384 519150.9675 0 697260.1045 553242.9046 0 0 422361.9865 0 - - - - - 225.4983 193 4 225.5584_101.4 1499567.792 880983.6489 1247346.925 576035.5605 4703281.004 3837737.588 504955.0551 1334155.455 1346309.833 1868817.118 1418276.642 670318.727 570733.7137 1933249.87 0 2482359.034 1748919.008 1542109.5 1934799.489 1408980.414 681287.1435 1734096.881 2420271.264 1424646.142 2667806.32 2506210.316 1096634.999 1258989.094 1392459.583 1439096.837 1236180.547 1077929.984 1208534.229 1221485.354 1933473.282 1116850.659 1311099.854 1724009.87 1568525.876 1686197.313 2659616.081 2725743.276 2140818.427 839767.7217 2309884.809 3531812.255 427214.2298 560058.46 0 0 2226300.686 0 2133320.585 1051813.587 1911775.112 1602335.378 2156843.535 1927278.247 1863588.309 0 0 2674688.451 4044889.332 2896329.452 1693744.25 1098892.085 1331508.38 1676568.697 985282.2602 1786874.208 959966.2377 2770225.395 365218.8816 355014.1488 1546239.682 1481837.133 956321.9166 0 751351.6639 796540.4301 1302128.121 1284471.987 631237.7937 1303599.749 674076.3928 874650.0989 1178728.046 341225.0828 297739.9728 904939.2308 1013660.834 1019814.913 1161610.897 2002182.525 726543.8408 0 0 0 1093803.351 1038555.505 684874.3879 384922.3339 1790970.87 801035.2088 1297502.554 1072564.741 1749510.632 2627204.067 1596269.02 1648951.929 569868.1098 421776.7121 1928253.884 1963027.195 224932.7752 1964132.495 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434108.1501 336851.6994 1787870.768 2104216.475 375053.2376 451732.6413 862658.8867 2704172.123 1377717.48 760646.631 627869.3019 1305839.777 908038.6044 1224795.478 967412.8917 873263.145 695412.179 917673.9762 819637.6052 810345.3477 0 193297.447 30929.51471 380922.8981 - - - - - 226.0121 107.7 4 226.0121_287.1 1310409.747 49071.08493 0 0 1081637.693 604591.5979 836096.27 901992.5124 993669.7653 494013.7823 761168.1227 996192.9924 0 546021.0628 1026458.479 656320.8615 526306.983 836120.3162 560600.0688 826117.1079 369813.1338 500259.0329 566343.8621 429999.0854 782131.5228 827852.7553 683640.2867 475421.7671 1045698.39 0 1013280.095 0 666313.2624 617646.2386 547490.3111 623570.5133 622843.4543 765911.1629 867637.5549 685479.6839 672963.7856 681814.6688 548641.2852 616293.1685 667368.8624 488299.709 0 0 0 129810.2304 8227.38674 0 753399.5422 657675.3347 581484.6015 931795.4448 712903.4089 652588.5426 708772.619 779813.9188 626948.9903 752987.7161 1159208.942 1179450.744 884349.3433 816757.4892 578008.8143 1033357.497 659998.2013 1622603.976 750037.1518 727052.9467 406132.1007 452635.3709 606236.5752 491965.4129 825388.8133 554432.5689 423846.7297 835354.5569 547956.1045 1096731.185 766346.0465 789618.7226 789224.2432 0 952770.9533 484441.0725 689895.7536 949558.5806 564407.6285 662482.9716 807831.9118 699488.5408 396669.0934 115847.9739 424043.3269 0 0 0 493888.4689 677969.2292 729169.4912 652588.4357 797300.4282 937281.4464 1301734.338 771233.5825 1007571.077 883047.7234 1113405.551 1006917.861 922161.3661 878682.004 656031.794 442734.6939 812375.6817 858934.9918 962703.9306 0 653431.4737 696118.7121 612184.2254 758301.1582 0 1021511.458 642081.6365 817048.7317 834887.5634 514590.3093 575291.997 853655.7661 823382.0317 762519.8532 683690.0814 583876.2268 375261.0315 762851.9032 430175.8259 886076.3881 770039.3094 666897.5761 489806.0989 124978.729 179270.1918 0 0 0 810007.5581 666241.5707 968688.1722 404738.5068 497295.96 667360.0911 1059963.376 257350.7898 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6240754.881 5332915.768 5451766.252 4288455.612 12288059.75 8955802.661 6239912 6215688.649 7226501.131 4378169.873 4886098.501 6371146.54 9700037.107 9827112.292 6124800.861 5914932.833 5442256.497 5532539.827 5919179.408 10802434.42 9397364.97 5802846.128 5071041.135 3792787.361 2379882.842 180937.2735 1527903.85 2621959.703 4121752.948 4050003.628 4063113.515 6955549.822 8333925.808 7459416.702 6010686.714 5901746.628 12396538.89 5958889.718 6325702.201 7089142.492 6839355.658 6280528.537 5036216.888 6875249.506 8004425.124 8299169.469 7309570.907 4906012.472 4033936.808 4333334.181 3802499.027 7251168.291 8737999.577 4382339.884 6811984.926 6065736.499 5905026.642 6790593.003 6585465.854 8408519.228 7678457.998 5231412.155 17112337.22 6964034.89 7526992.532 6961682.792 7551279.395 5681350.686 6516722.666 5601428.227 5248753.916 3168601.9 2804320.604 1601052.096 2199193.486 3875183.873 3679079.043 4038762.998 3702885.383 6708227.894 5258574.659 9116483.46 5176760.498 6737736.983 5106346.552 7060108.894 7230041.454 2062585.189 7782919.523 6117086.349 8928550.428 5703135.533 8784817.378 5285094.926 8028615.5 8021279.226 7297641.41 3978447.895 3891346.802 7379215.977 6575806.949 14149248.46 7629054.833 6528611.753 5616478.608 5589443.295 7794743.616 7357220.496 5327193.867 9773370.463 5691724.755 9510795.831 7155083.821 7982709.724 6347487.164 9268230.153 5166762.83 4598610.445 5286288.176 3867611.062 3618830.926 1989908.989 70423.51552 7104393.616 3558410.406 2877848.187 2873644.394 7043042.836 5952320.607 5479600.744 5363810.653 7899296.199 5598745.503 4482798.028 5779217.432 6991184.453 9121755.514 6853050.344 10419878.55 6775191.318 5491189.031 7053297.375 6187823.335 5955514.562 3344092.328 2895882.788 6633273.837 7047007.217 9633644.923 3887925.844 10932202.88 10711276.53 8710342.525 7487426.339 6098562.83 7192703.308 9012349.191 11318106.48 6980289.963 5039845.597 10988760.86 8421305.529 5162366.976 5523598.709 4236019.324 5011538.646 0 5713350.546 C13112;C16613 Ancitabin hydrochloride;Cyclocytidine;6-Thiourate;6-Thiouric acid M+H-2H2O;M+ACN+H Multiple NA;InChIKey=SXHQUGJSTGOXMD-UHFFFAOYSA-N 226.0379 68.2 4;4 226.0416_59.9 0 0 782279.0689 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 575480.6124 0 0 1685576.368 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 690148.9969 0 796452.0417 1090680.732 1512772.472 2796330.337 3036474.015 319318.5558 582884.8555 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1780681.723 0 192542.8735 443656.1818 0 0 1251539.844 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1155971.682 2482839.696 2547667.072 1283910.829 1142582.067 2008314.369 2264533.411 662437.5244 434172.613 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 864352.6773 428149.2517 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 740104.8455 0 2037219.173 1219745.056 1418681.163 1068456.799 0 994837.8395 596586.8357 717779.2156 0 0 1721344.485 0 0 0 0 0 0 0 0 0 0 0 0 0 0 543605.9354 586365.606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 964290.8172 0 830251.1173 0 1052765.072 0 - - - - - 226.0416 59.9 4 226.0452_55.1 11128458.54 9413861.504 5531298.881 6483992.488 5020742.875 6287417.193 4924630.955 4465191.564 1326910.368 5201413.03 8612110.547 10336086.24 32232372.69 4658531.097 7681703.595 10041239.42 7646301.452 5264759.644 8182062.186 7763369.833 5473071.162 6389082.342 5336822.344 3905065.604 4555036.931 4659460.047 8278271.403 4280012.654 6914252.828 7558915.151 3362777.549 6999358.394 6283726.911 4806501.839 7705631.965 4524997.627 12924888.37 7279551.196 6563192.089 7071204.348 6435939.752 11790807.35 6172449.253 1158103.175 4398266.546 5815121.12 7573658.333 11822293.5 10683618.49 12663355.16 13803206.8 17767243.88 4389448.874 2499302.048 6020587.157 7289515.039 3081964.011 4998716.003 5416477.259 13591556.95 5881790.509 8096970.147 12943654.04 5803709.354 5329500.774 6354315.26 5570233.715 7849777.366 8557017.728 8222342.64 9056658.856 0 2366004.11 5292546.797 4916224.564 0 0 5633631.21 3560747.217 8259694.001 6288458.028 7338116.396 7487975.798 7786125.275 6043020.47 22432222.45 7034953.824 0 9108893.915 8350539.25 5382558.215 5551195.001 3476297.148 3574120.857 16115525.17 11419477.94 12287015.42 7152455.574 8512690.974 7531325.97 4438696.005 3869294.053 5248730.542 3550465.136 21343105.8 5364068.703 6360724.309 7072811.057 7487277.044 4365940.338 20385567.46 5487249.003 4964892.588 3776367.706 4471802.043 4806217.185 5129080.92 5162474.794 7234983.562 5954271.752 4593795.475 4101484.982 4110825.184 7820880.746 27254968.72 5886860.156 6283801.464 3773862.095 7108903.974 24570443.88 5188458.405 5579436.903 11736512.24 5434601.729 7737833.777 4960319.325 5616495.033 5700344.684 5679609.279 4089508.268 4699572.264 4464986.187 8518913.639 8742689.189 8671197.52 12971489 13887612.53 14689183.15 2787182.964 3008481.473 6950855.587 3158018.464 2608508.819 4136656.591 4966103.047 0 4889341.538 2201965.348 7592471.523 7013451.266 7846472.688 12399100.95 6051784.766 6545111.726 7221772.872 5624157.792 8374269.323 2831297.58 3762941.114 4109717.98 11081171.24 4878237.553 2915283.713 1676515.871 7360565.779 12775697.68 7156059.585 8757965.853 5636950.524 5729390.624 6890203.938 7339482.788 3943192.992 3102161.148 6638658.388 4327767.915 5292568.394 15960106.76 17328610.39 10053372.97 22909466.65 C07999 Furazolidone M+H Unique InChIKey=PLHJDBGFXBMTGZ-WEVVVXLNSA-N 226.0452 55.1 3 226.05_76.6 2074284.928 0 0 0 0 0 0 1733155.395 0 0 0 1119692.451 0 954640.1119 745503.7893 1543579.569 1580353.993 6836411.729 0 588600.525 0 0 1047008.436 0 1311143.679 810401.2129 2400841.349 1978045.385 1260752.059 0 698172.2792 0 634268.4419 1442881.546 0 2969090.251 0 0 0 639023.3296 1378930.16 0 594653.744 648379.6517 0 0 0 0 0 234019.9451 523853.6881 0 393374.4224 130570.1449 1005107.37 0 656728.735 1826326.905 565193.1726 1066761.269 733443.6982 1014897.81 0 1175279.751 778118.4129 717955.3991 3093524.098 768437.7007 736260.6439 865339.1409 610558.4663 1694022.205 130698.5487 59697.32095 738176.8954 899066.8486 1119465.657 837478.7862 3629730.869 825507.3504 763378.8247 1195300.003 780805.5541 1589853.577 750435.4889 6402771.877 764243.7994 709343.9404 688773.6527 891226.7465 2641689.359 557807.3864 604994.1463 300386.7298 273156.721 2143031.126 0 594416.8601 1260540.307 799246.2373 600321.7535 624696.0971 833092.2923 751040.1939 1298133.62 892867.2644 1011335.385 2380876.659 0 737707.8258 833553.4274 1957685.127 859984.132 761967.0384 1910778.739 0 808161.0409 945406.2051 872228.4618 946466.3268 660213.4867 778969.1292 911408.2384 988875.5776 11711870.17 715443.9446 998268.7351 972845.9867 1136858.079 1213223.829 1058716.154 808458.1399 971803.3893 862439.0704 1712497.766 899151.5805 2815797.793 929705.5015 839876.6639 650112.7324 678653.5938 679387.7829 544424.9625 1210922.33 549311.813 0 0 0 102980.7205 0 412503.731 551703.9045 2374467.829 330723.4063 836638.2789 814619.2893 1089599.884 0 1097685.553 1238284.63 905289.1505 0 0 0 0 0 735521.5543 0 0 0 1715976.599 3009544.199 431242.8208 2468650.678 3209588.901 0 2281581.554 883288.353 1180814.374 970690.4425 1784669.54 1056315.004 963257.418 781561.4321 4757659.516 200306.6481 4757991.902 0 86904.51207 0 1018906.561 C10714;C11342;C15606;C17211 Maculine;13-Dioxolo(45-g)furo(23-b)quinoline 9-methoxy-;Oxolinic acid;12-Dihydroxy-5-(methylthio)pent-1-en-3-one;2-Oxo-5-methylthiopentanoic acid;5-(Methylthio)-2-oxo-pentanoic acid M+H-H2O;M+H-2H2O;M+ACN+Na;M+ACN+Na Multiple NA;NA;InChIKey=CILXJJLQPTUUSS-XQRVVYSFSA-N;NA 226.05 76.6 4;4;4;4 226.0563_91.8 0 0 0 0 0 0 0 0 0 180639.8789 3171652.48 143811.6822 0 0 588497.3893 0 518542.034 0 82112.96469 0 0 0 301443.6033 488006.0915 680301.9968 919016.8692 0 115408.7261 404970.5818 0 301654.1488 0 0 220406.8444 0 0 0 0 0 183047.0641 0 6778174.558 270302.5387 0 0 0 0 0 0 0 0 0 0 733828.4134 0 0 345064.1934 0 0 214537.9825 0 282759.8334 429966.9878 0 479780.778 0 0 609629.0417 0 144498.1435 377987.7795 162408.5651 0 0 488103.6202 247872.3501 547402.9394 0 0 0 0 0 0 0 266325.1296 0 0 0 0 0 0 0 1326680.569 0 1560382.333 0 0 0 0 0 0 0 1644850.036 0 0 0 0 0 49747.14669 1774777.727 0 0 3259173.643 321160.3835 0 0 0 353096.1223 0 0 0 0 0 0 0 0 0 0 2390941.923 0 0 0 0 0 0 0 0 0 0 424353.2109 347678.8981 539419.7412 0 344632.307 0 0 0 0 66161.76627 148046.9812 229188.6156 557794.4586 273545.4584 429738.4624 234704.3323 0 3166649.182 0 0 0 0 0 0 0 833352.6779 0 178474.9261 161819.7459 191247.203 0 0 822383.5902 91700.94543 587723.6377 0 0 0 1453328.64 0 0 1666388.213 0 163043.281 338368.3647 184704.394 338737.3332 5422496.155 0 0 0 142284.0314 - - - - - 226.0563 91.8 4 226.0686_15.8 0 0 0 0 1529772.53 1683739.605 0 486600.2022 0 803021.5908 2463397.905 1111109.711 2281684.417 228431.858 560432.4359 1012112.481 672252.4985 0 0 509951.6024 805036.6153 1106097.535 715385.5012 0 1132308.122 1039324.142 0 316709.9447 640350.9486 0 0 0 411380.5926 0 0 0 0 0 0 0 442090.6769 4133879.327 1258469 0 1191504.111 1184204.476 0 0 0 0 0 0 0 326673.7381 373722.1274 357752.0355 370873.9244 268359.8307 292939.9467 334319.3334 349003.2256 0 0 2767860.87 3270859.096 337003.1151 457469.6393 283865.8299 289461.4616 0 340144.8015 0 457973.0694 375620.0454 282925.2688 433555.6068 393832.8099 424097.3981 0 300074.598 324560.1275 378793.9973 1752300.132 292371.9856 736278.3959 0 295977.3227 0 0 422001.0252 323194.3691 443680.783 333413.2477 390637.2004 2310770.692 213189.8196 0 1070363.179 337822.81 239360.1288 1067732.436 1876886.954 387146.7002 332303.8356 387028.6447 2441914.791 415413.9543 510873.264 371698.4302 0 247301.9135 423117.1988 374730.9512 247406.8518 452357.0749 365157.7654 1038942.434 0 297662.069 0 1297054.566 336471.2442 395702.0822 300423.9853 0 292023.0957 385737.3213 377268.9021 323861.1651 0 427148.5764 371668.309 281041.0169 303382.6608 0 383250.8679 0 298982.5419 515710.6256 433936.0404 2655552.055 396895.2689 267967.4605 0 317189.3275 0 0 0 648515.0732 1715581.985 106219.9344 208829.8583 184364.0178 185647.3026 98412.59531 143141.5984 174103.7896 0 224384.6712 321806.6854 137369.6827 0 163598.3681 1484421.952 0 0 202031.9517 1063678.085 1455440.732 181784.7108 179796.4155 117261.597 1458958.143 0 0 0 1516267.158 1661764.906 190608.4879 0 146457.7591 206629.8051 145673.1403 0 163321.3314 2650361.022 1279353.997 0 87618.67353 778449.0918 421612.1703 C07410 Pyridostigmine M+2Na-H Unique NA 226.0686 15.8 4 226.0822_45.1 2153500.861 0 0 0 4480430.442 4229950.365 0 853029.1852 7441186.295 0 2643457.343 4919087.186 1671041.155 619434.0236 2265916.947 5611855.41 4879721.757 338111.2179 2985957.986 3206343.682 478993.2873 8731419.218 1426296.445 3908127.399 3141891.171 2884665.5 7692338.402 359973.7776 0 2764101.325 22972673.67 2075971.023 3976630.406 12427394.13 3477899.594 12305426.59 5059112.319 3046407.1 0 3590480.089 5413902.256 288104.2977 1713443.365 394656.3657 2568753.868 2747751.94 0 0 0 0 2289782.744 0 2596536.486 2378280.851 8631030.843 538716.112 1085465.061 5125673.266 1184482.094 2308517.427 6187867.556 1504181.787 13207685.06 2619859.119 1656246.647 1387853.917 4143728.392 3178836.943 2669637.372 3753356.05 2106520.756 2540681.781 2004676.639 2125747.835 3340200.952 5281160.449 6002914.207 2606305.2 2088606.598 5945172.355 5500210.141 118935.7947 3082336.645 25867063.1 1438583.018 1372861.402 903013.092 13897093.44 1291959.769 1741018.75 801363.7514 4395355.011 2556638.479 2489985.008 0 3757345.931 2625454.086 2764014.582 0 688709.2472 2264906.258 2233774.218 1732022.161 8407849.973 5148200.793 2498418.144 950591.234 577685.3312 1471089.944 6331466.039 23649929.2 766335.14 2277742.545 2779461.367 8243992.694 2275302.678 1243415.787 4433278.103 1662097.218 0 2097066.592 2222822.738 18145390 1126393.449 0 2489572.468 2953487.902 11598488 3499680.43 6206039.845 1493400.634 2249864.119 5385890.366 1818299.117 3449464.246 2004294.4 1498841.94 1686474.995 2708488.319 1416813.253 2330960.853 2411000.916 1769989.668 0 1882593.965 0 0 0 2353155.624 2358477.56 1873239.646 1891866.184 4995008.762 2722095.53 2165111.135 1975271.693 1547951.629 3422843.307 1775515.101 24388801.63 1590970.218 2123649.02 0 2229426.837 0 17518630.07 1743309.698 2338481.872 2318328.158 3973792.732 1710441.935 4083914.075 3355609.425 2113746.519 3046943.335 0 1755201.921 1989054.453 2968804.886 1997109.886 3774122.116 7189301.665 1446861.727 9322050.787 3112559.741 2455499.398 2516812.385 0 0 0 3232867.214 C00475;C02961;C05711;C10615;C11284;C18232;C18534 Cytidine;Cytosine arabinoside;Cytarabine;Cytosine-1-beta-D-arabinofuranoside;gamma-Glutamyl-beta-cyanoalanine;Shihunine;Indolebutyric acid;Indole-3-butyric acid;IBA;N-Formylmaleamic acid;1-Naphthaleneacetic acid sodium salt M+H-H2O;M+H-H2O;M+H-H2O;M+Na;M+Na;M+2ACN+H;M+NH4 Multiple InChIKey=UHDGCWIWMRVCDJ-XVFCMESISA-N;InChIKey=UHDGCWIWMRVCDJ-CCXZUQQUSA-N;InChIKey=QUAADUAOVLZBJM-IOMOGOHMNA-N;NA;InChIKey=JTEDVYBZBROSJT-UHFFFAOYSA-N;NA;NA 226.0822 45.1 4;4;4;4;4;4;4 226.0968_18 301735.5825 240096.5779 309833.7138 377556.9778 11415725.48 11018895.96 353931.2974 429213.7857 202171.8218 362444.387 465110.3772 401600.4282 1106182.948 935149.9339 867446.3516 961226.7036 712401.8867 570372.7274 312137.4238 455177.6193 602878.1884 1968443.078 506478.2801 659189.2779 8639510.51 8474805.083 568276.3794 1059204.672 1026361.809 813608.6107 474679.9587 412408.5585 426457.1596 429701.3794 1185779.152 387621.8851 457393.4641 422694.4176 510880.9155 372227.6568 605080.6777 966597.7314 757976.544 782152.6124 8015985.804 8121020.641 361279.4107 285589.2276 325840.8901 430887.4794 466949.4595 549493.3064 9804985.4 9178983.735 1382768.346 997347.1766 1133452.809 655566.8204 641858.3425 400493.5952 469609.2057 794665.0915 637535.8304 543158.5757 445607.7988 215883.2625 339952.9486 0 383642.5915 2497054.443 218337.4982 320104.6352 7806096.13 8555703.809 256100.0344 309105.1581 1332318.09 1402339.815 1069423.581 749490.1689 663526.1023 865847.2704 743332.0752 610513.7603 375565.6931 480071.341 407379.2551 301251.6036 385395.799 373167.5056 233411.0917 446191.6352 10163449.46 9759756.977 982211.1657 491157.226 484054.3789 420182.6512 414748.1149 368734.6726 6375707.738 5964851.62 482559.741 386101.0352 448026.1096 520755.3873 460227.0749 557664.3423 581811.626 1423662.702 1103949.45 774712.1302 791091.305 742670.1043 711916.8399 735444.7589 598293.9707 441099.2325 497108.771 398116.3636 5919852.624 6194994.742 405497.6716 542764.0515 468467.2121 532199.313 705710.4269 1150659.203 953306.8646 16230843.16 813458.4761 645591.3438 398612.2004 381621.2521 1113741.277 493170.3712 465777.893 346820.8971 499313.9851 508350.4975 8045981.581 7171056.781 738693.749 928634.0699 769285.5301 423752.1993 412894.4517 227245.8118 8134073.158 8630406.507 214144.0542 228587.0344 387320.5118 561286.3686 464137.9017 851560.6292 1119315.957 1027643.609 777647.0619 411099.1356 491975.2896 429442.1363 457983.0722 401935.7344 453395.7022 511292.3506 521922.2415 8175000.425 7897171.349 1145672.277 1021097.86 875193.468 652761.0967 556977.0701 523577.172 405119.7882 349493.6073 515076.8228 415432.7316 480368.6388 384035.7583 672395.1052 1035060.289 1618748.049 1084525.161 9781136.612 10468649.79 287023.6275 268269.7288 318538.5787 462926.2658 C00977;C18737;C18864 L-Tryptophanamide;Fuberidazole;Imazapyr M+Na;M+ACN+H;M+H-2H2O Multiple InChIKey=JLSKPBDKNIXMBS-UHFFFAOYSA-N;NA;NA 226.0968 18 4;4;4 226.0976_110.5 636918.7391 385011.8963 471282.4466 726424.6514 883633.1326 730500.9899 864021.9645 1186787.881 539032.7252 865724.188 908517.5847 1218587.771 658983.1264 1340608.725 2481073.808 1600092.267 1538398.651 986315.3332 554245.4525 1294429.915 470218.0007 1117577.388 654196.0861 727100.7452 960794.5867 827371.5036 1022698.323 2110466.658 2032519.106 1364651.706 955703.4895 1459709.003 1191840.909 1163081.834 1126752.24 965039.7632 1477737.345 776995.2274 1219671.746 1029112.191 1408913.722 1537049.925 1131762.008 1642024.17 700228.7999 521061.4861 1047508.121 821820.6133 1361633.386 686138.2037 1175732.48 791131.2026 754195.3951 956946.8237 1818703.693 1741619.866 1778820.274 1798268.402 1282257.879 1261928.984 1136866.447 1508142.721 924553.0143 916477.4601 671274.0153 928057.5816 825656.9263 665458.9747 654194.6467 659926.7297 719445.4704 805810.6642 1082183.294 544978.2187 877112.1399 879726.9961 2262696.037 2160156.914 1245174.352 1567210.284 1183456.159 1418388.298 1101141.695 1252538.754 936715.9968 755696.3392 851704.9524 880904.7454 868510.7773 690241.6683 859396.5586 914094.5147 677723.4182 1542731.356 1318909.966 1115350.859 731062.2905 1226356.074 1097613.369 684130.0605 887607.4908 997226.0453 1016087.651 968626.6392 854648.0691 845549.2684 465456.0123 1239772.291 1431106.411 2250283.249 1297246.613 1595835.915 1525042.152 1944359.342 1273235.503 1350726.725 1129969.908 851200.7118 1218495.451 530234.3801 786484.8548 1089128.563 557878.0648 698806.6808 768280.0761 702736.9923 646600.4015 1474406.515 656850.3278 886472.5717 648223.3682 1298222.246 760873.4671 888110.3559 1221708.74 834169.5163 628613.0216 929015.1375 876804.2277 1028571.761 1100221.691 1662274.293 1970430.069 1814773.898 1921892.018 1002114.532 1137114.998 1325043.258 1012069.729 929469.4547 845198.6919 945232.9372 738961.3224 1088319.091 1122329.375 1238449.279 1596712.216 1622996.92 1347077.847 308643.4718 1267092.422 726727.4924 1016723.057 690818.6349 1550650.866 1433680.2 383287.1257 695877.8857 1325155.576 1479697.214 1884703.785 1503516.088 1435779.272 1075752.74 1841823.802 729270.4186 1228117.964 1219895.327 1165001.963 1003918.276 1330145.367 1297091.759 1263303.156 1777127.956 1166191.651 1072392.55 795292.9023 667847.5674 712601.4928 1042702.088 852653.5743 C18737;C18864 Fuberidazole;Imazapyr M+ACN+H;M+H-2H2O Multiple NA;NA 226.0976 110.5 4;4 226.1073_62.8 0 684523.6541 327069.0819 51600.43725 1932350.371 2147258.163 438618.3212 91663.77452 0 209261.5287 0 223942.2899 0 275573.7672 361328.3252 412348.4917 934262.4692 0 122267.8132 0 261642.8049 0 422986.2302 0 2081983.809 2399146.901 0 417443.6098 0 274187.337 529374.0786 321696.7294 0 253615.9269 0 0 0 267844.1475 0 342226.929 0 116837.7143 45523.75965 372288.3841 1479675.741 1581429.538 449244.9496 45534.09458 0 65175.51786 0 0 2066673.187 1886548.655 258095.93 572071.7513 527025.2175 746415.1411 0 1698034.599 0 0 0 0 0 1184115.209 0 0 0 0 0 998385.3532 2240071.865 1478423.133 884060.1974 616552.1854 596929.0553 305800.2051 409547.3898 566735.2241 0 0 0 0 0 0 0 511647.9305 0 0 416253.3463 0 2333655.275 1789833.044 939367.8854 709699.2067 0 136468.5013 0 457072.8191 1878390.579 2163549.045 1742342.775 198805.0763 624915.4284 0 518885.6704 469653.3052 323716.9742 0 0 265354.8474 632298.8593 0 0 0 0 0 565239.0185 848762.5304 1549006.429 1659687.867 0 316694.981 0 0 0 0 0 0 0 0 0 0 0 0 610565.0098 0 0 0 2169073.793 1990031.3 754343.8334 284468.1279 0 0 35272.24189 0 1725572.832 1945000.59 218614.3109 1294044.332 253537.6017 0 839951.9078 362775.1764 16279.20603 197479.1138 0 0 0 239579.8908 0 0 0 0 0 1485757.159 1426517.233 167615.8838 0 428222.4976 159453.6136 0 0 446134.0378 0 0 49633.7236 325122.2017 88463.23176 0 122045.2075 0 202136.5197 2060110.417 1973523.435 275298.2622 129480.4672 0 1799718.429 C11263 6-Benzylaminopurine;N-Benzyladenine;N6-Benzyladenine M+H Unique InChIKey=NWBJYWHLCVSVIJ-UHFFFAOYSA-N 226.1073 62.8 3 226.1163_100.5 0 0 0 0 320693.8594 682654.2897 0 0 332944.8669 434404.5627 0 384003.8781 0 0 276811.0203 0 333963.1985 0 0 0 0 0 0 0 354241.2309 378571.281 278540.0158 967349.7453 0 1369615.396 160491.3096 360167.2927 300739.5696 241421.0069 0 0 0 364477.6316 0 0 0 369700.1325 0 0 413044.2726 0 0 0 0 0 0 0 0 0 0 0 1180185.22 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275397.8468 0 0 0 0 329350.3373 272208.2403 0 0 0 0 0 0 0 0 262882.6666 258750.4414 0 0 0 0 0 0 0 0 0 0 0 0 211276.6225 237519.5977 0 0 0 0 1037374.153 0 0 231839.4957 0 0 0 0 0 199829.7277 0 0 0 44789.94714 0 481658.2857 271667.6616 0 173228.8632 807914.7217 360297.4188 223672.9439 0 256956.8813 0 325695.5031 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359877.7763 0 0 0 150889.2834 170549.68 162267.7484 0 0 184360.1312 369122.7792 394137.724 0 0 0 348395.4506 0 0 0 222775.7096 0 258265.9136 2029561.254 0 0 1133743.579 0 0 399325.5326 221230.858 371098.7429 106171.554 144490.9057 276048.7831 317916.4721 675360.1846 0 0 0 0 0 C02828 D-Phe-Pro-Arg-CH2Cl M+2H Unique NA 226.1163 100.5 4 226.1355_74.6 581906.9694 193013.6348 0 84360.93052 967380.9836 1202579.986 222712.8371 355211.4206 1745165.667 1723420.166 1432512.818 951352.4433 0 1732959.246 466382.5266 504990.2982 180034.052 502832.992 771921.693 1007415.265 2040609.382 2414329.751 0 442440.3332 1067874.781 1505312.47 1320253.792 811097.7516 642969.525 492983.787 1174725.648 880251.033 973402.7739 1479144.458 1222624.929 2238353.073 1171859.39 956735.1176 443723.8609 1273747.923 553566.7574 1893325.737 1930490.782 1779950.657 1288863.298 1167636.789 145747.1814 116622.5546 319926.6552 308347.5348 293800.5485 325988.83 216227.7411 217294.6927 1048999.638 667540.2977 906334.8177 345901.9405 790077.4225 614340.0899 288111.7997 483670.6332 1409075.138 541514.7938 993052.64 255324.5715 1148390.934 524107.2521 1893153.514 685836.3019 784789.9629 1855371.08 246472.8065 309438.8824 1498817.069 3117776.452 1160880.69 515972.4308 1323740.917 1093589.552 607998.6236 808410.2696 1722448.728 2380870.877 1489986.712 1750299.002 1257329.031 1862407.584 1183953.829 1690106.602 1186080.264 1189375.218 822781.5051 768234.5386 229412.0365 190287.8228 344328.6475 334429.861 295371.5082 258101.8369 290234.3188 326483.7245 1111041.993 1123112.992 946774.5715 980943.2047 1108545.942 1302980.047 1689220.534 2340503.695 744911.1691 503058.6646 1964154.063 1115274.986 504881.291 602089.8575 686204.4219 1088593.137 1090943.554 745961.5473 287440.9755 265279.5576 1029895.15 660527.5086 504772.0648 2313374.812 528995.0927 1443871.149 2460737.907 844625.6417 1807272.139 911543.7889 1444803.541 925463.6943 3405495.948 953705.0961 1047487.41 919046.4507 778154.5279 798265.0121 549753.5428 487110.5467 0 1329078.535 0 0 769603.6485 0 295732.3562 204200.9896 1302905.725 405403.4114 609847.6296 354478.4356 854332.1083 1395047.043 770936.0039 788713.5238 434382.7055 988739.8641 1653162.146 2447440.587 0 0 0 1234921.445 528855.2426 0 191987.141 2083021.889 631401.1769 598660.9996 285817.5054 1648402.399 1634340.008 2457203.353 1173826.102 500134.6865 1489395.85 754419.3078 2286965.708 980816.2965 1210755.063 1657908.682 1828841.987 418921.2606 467116.1162 0 926255.6176 326567.6036 711017.7095 C03764;C10914;C19188 para-(Dimethylamino)azobenzene;NN-Dimethyl-4-(phenylazo)benzenamine;Dimethyl yellow;Methyl yellow;4-(Dimethylamino)phenylazobenzene;Cyprodinil;ortho-Aminoazotoluene;CI Solvent Yellow 3 M+H;M+H;M+H Multiple InChIKey=JCYPECIVGRXBMO-NXVVXOECSA-N;InChIKey=HAORKNGNJCEJBX-UHFFFAOYSA-N;NA 226.1355 74.6 3;3;3 226.1459_160 1022039.217 884344.5125 0 1212161.311 1800240.735 1408122.447 775076.5577 1427034.105 0 0 0 0 2996460.919 2434390.029 3038758.516 2239822.646 4075036.586 2149019.123 3510002.467 4011724.326 3923724.809 3079793.707 2447518.062 3954103.258 3387852.449 3839127.609 3643042.485 3870366.394 3231820.2 4016464.868 3943575.633 4145667.272 3807815.903 3816247.993 3965721.801 3245867.44 3999324.836 3128005.943 2986314.625 3144759.738 3077053.033 3077671.413 2946892.395 3121278.913 3710735.365 2545587.384 5506554.503 4700978.352 5763877.092 5065334.076 5341664.194 4921956.386 3257838.751 2787995.992 3440984.199 3311050.023 3634962.698 3664173.339 3882365.095 3884857.238 2487049.194 3670430.766 1983047.309 2984009.072 2670223.021 3750750.862 3710570.512 2568022.887 3089643.106 3000691.324 2837624.044 2657196.465 2234708.354 1809496.262 2827833.17 3278822.002 3088527.143 3083159.954 1221256.186 3043425.378 3106540.605 4028767.15 3664355.84 3099118.314 2970890.829 3462060.011 3283385.401 2949774.85 1443088.357 3489757.378 2015259.175 4389983.818 2533473.436 2254214.133 3288288.042 4242047.969 4237712.478 4592751.972 2385390.297 3657579.984 1870294.862 2164561.508 3303533.562 2845499.999 3861874.5 2630098.398 3634775.766 3314196.74 2855339.225 2983069.334 3268327.758 3456695.288 2412706.071 3211011.609 2785724.925 3742512.024 2826153.791 3632488.448 2096706.774 3125568.273 1727066.003 2177151.941 3535375.013 2905046.654 5527120.773 2297855.15 3039827.954 3136977.043 3716488.4 5109247.301 2162443.84 3853227.515 4708261.505 4217606.829 3118823.076 3015830.71 3058068.507 3632913.157 2593073.083 3591151.395 1565006.542 2241389.987 3786268.039 3596351.339 3449178.249 6113763.399 5950372.491 5287268.73 2898662.521 2099066.447 3429450.741 2577772.259 4008304.617 3763314.99 2475831.211 2739938.387 3259688.899 3319976.812 4245160.388 3410012.476 2851844.246 2904629.338 2693873.198 3232293.521 2214393.734 3339246.017 2227852.976 2312947.934 2537069.295 2528050.359 2237038.711 1015366.672 2982918.96 2879584.073 2221448.139 4451482.098 2303662.3 2882179.186 3925278.834 3419132.215 2497989.802 2708510.661 3083186.361 2631668.67 2833964.587 2522828.037 2327797.174 3733148.658 3896358.301 5162196.997 3154671.098 C07129;C07533;C08310 Terbutaline;Prenalterol;N-Methylmescaline M+H;M+H;M+H Multiple InChIKey=XWTYSIMOBUGWOL-UHFFFAOYSA-N;NA;NA 226.1459 160 3;3;3 226.1589_255.4 786980.96 894230.5448 654194.873 924140.1786 739075.1016 573091.2638 656658.3909 892220.5192 802842.0166 826037.7597 809759.1148 617887.1841 786780.2852 1126685.864 517672.2419 927703.1621 617400.9164 547160.265 1055376.734 544118.7083 546882.8659 747416.4397 790014.3228 728683.5136 887454.9768 584520.9379 537079.4473 893151.6384 692453.2938 1030448.067 1242220.919 1044406.512 812924.92 774173.6764 941436.6485 891615.6642 704180.3302 997142.6041 740750.8182 835938.9086 810611.573 1054976.875 703172.6358 1377808.856 1148688.582 973254.5552 499599.889 1117602.014 988919.2574 988635.9684 1019824.467 644858.9277 893812.1013 416142.554 766748.8828 1253030.62 994609.7363 1065113.997 909823.6273 798430.0135 807087.721 676022.1586 874209.3255 693836.2985 703722.8083 1073998.577 1170065.224 637385.0424 1161251.609 653241.7361 854123.0571 394581.0776 710136.8807 1036328.087 474839.058 1083841.899 430460.6015 996144.2609 855668.5131 1382747.134 633400.6189 645113.0391 797037.9562 620102.9595 541269.6516 664678.5404 828641.6708 482715.4356 912861.4949 973062.9547 656117.2448 874763.0661 614597.0934 1131042.102 920319.6102 851528.1821 960187.1417 1106223.942 645659.9564 1201621.884 815703.9753 752769.7359 935510.3514 893897.454 854438.7183 696033.9753 936529.4481 634120.7762 1356187.36 821181.0529 1436440.736 754195.6937 857078.4572 924705.2058 815276.7062 700826.5802 935821.6521 755238.7615 438842.2916 827873.8552 408942.2031 971037.4991 509788.069 1011935.15 782632.8959 584071.9872 958575.1067 1107169.182 1066253.066 991790.0127 949143.1177 547897.9431 1032009.022 682305.0006 883483.2969 1040126.162 361352.7217 975556.0557 555272.3027 903311.3026 581869.5593 1314617.87 820692.2363 841632.3079 437762.2954 1416926.994 924764.5332 857511.1176 706693.7541 884275.7665 511669.0307 633562.8952 757549.5752 668144.8905 749236.232 956783.1707 728921.2027 660945.8341 756044.0614 1048138.457 667842.2014 945321.935 514010.4902 804496.0776 804427.4607 587244.2744 1128444.209 663896.3607 1311315.256 637951.4255 1154950.253 677568.8314 1069068.456 799288.9402 670089.2204 923743.0267 673128.6539 922250.7936 891140.4077 815495.8093 1126394.555 890305.1999 1148152.015 1041530.945 750124.5626 916185.9451 1254425.943 550593.2583 523699.1226 515743.9891 597346.0839 C09633;C09850;C09867;C13769;C14172;C14173;C14467;C14562;C15449 Chamazulene;Acrifoline;Inundatine;Bufuralol;Hexylcaine;Piperocaine;Metycaine;cis-12-Diphenylcyclobutane;24-Diphenyl-1-butene;trans-12-Diphenylcyclobutane M+ACN+H;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+NH4;M+NH4;M+NH4 Multiple InChIKey=GXGJIOMUZAGVEH-UHFFFAOYSA-N;NA;NA;NA;InChIKey=DKLKMKYDWHYZTD-UHFFFAOYSA-N;NA;InChIKey=AERGGMDNGDDGPI-UHFFFAOYNA-N;InChIKey=PWSZACWUDDFZMQ-UHFFFAOYSA-N;NA 226.1589 255.4 4;4;4;4;4;4;4;4;4 226.1591_11.2 218773.2019 217288.857 242341.3671 169574.1974 224645.2943 241416.8408 222401.0169 174483.2417 262661.9337 235453.9467 312185.1227 258097.8358 243324.1765 257407.9431 233037.8214 296672.5428 238161.9881 245246.0204 221224.3471 154308.5081 194482.8757 187554.9322 243632.6021 244620.9146 213149.751 205405.5929 205702.7621 263561.1956 264112.5094 237591.1632 257501.4963 247121.3379 261537.5437 242696.8194 278986.976 180393.1056 223518.4029 247962.5667 248123.4083 194077.3949 218630.8709 273426.0607 245101.188 186584.8801 240349.2331 241490.5078 160182.3515 143862.5622 201032.854 197858.054 229161.8205 238967.0734 176794.2466 266407.5809 276602.5966 228330.5532 218426.3489 257621.6785 262123.2119 302701.2174 200916.8608 273352.6852 187200.0061 202589.5927 264116.5916 214112.5211 200356.388 237635.7617 174743.8376 189088.014 196781.6742 216066.2447 209904.4428 227445.2781 232018.9478 222915.4189 303994.3838 170497.2363 233264.5269 213106.3893 255579.5784 232007.2398 271437.4846 228156.0664 218359.5001 217359.4111 224753.5734 158724.6634 232488.0228 257342.5752 233222.227 244134.8292 231571.0228 242987.4462 227297.984 160207.046 226169.8625 198922.1551 175884.8232 195485.6516 214041.7926 183704.2853 217309.956 201392.2312 229918.7571 208829.769 248892.2839 234993.4184 265309.7303 253067.3647 232674.5631 190549.983 235599.5245 253046.5769 246178.8686 248036.7245 250512.9147 243301.5968 208891.7247 221514.3842 186451.124 173108.2294 194265.2872 284028.5051 175058.2037 207964.8347 300333.0454 237515.2601 247772.19 211385.0342 240015.9064 229935.0612 304009.2197 288700.0467 202095.7546 198882.6176 237531.9718 228762.794 270678.6812 240690.8975 246019.0881 248209.5483 246192.7271 262555.5547 163162.7085 233892.9359 203551.096 219619.082 191134.5075 226201.3929 216146.7533 205742.3937 217818.8278 207899.6377 233160.2076 210533.6334 266651.8227 272416.0797 215767.1885 231075.2798 205154.2979 244602.6308 229569.6475 194650.4556 221168.3337 226927.6166 150307.574 335088.2656 231843.2097 280587.4354 284738.5422 264687.4221 274850.7274 142710.5396 214824.7813 238126.6899 260718.8277 246333.6298 209642.1154 218761.2351 245536.2377 168809.0598 262100.1067 220691.1994 268993.1097 253533.8813 191240.8775 227296.8505 204167.8887 221054.6939 244303.4175 C09633;C09850;C09867;C13769;C14172;C14173;C14467;C14562;C15449 Chamazulene;Acrifoline;Inundatine;Bufuralol;Hexylcaine;Piperocaine;Metycaine;cis-12-Diphenylcyclobutane;24-Diphenyl-1-butene;trans-12-Diphenylcyclobutane M+ACN+H;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+NH4;M+NH4;M+NH4 Multiple InChIKey=GXGJIOMUZAGVEH-UHFFFAOYSA-N;NA;NA;NA;InChIKey=DKLKMKYDWHYZTD-UHFFFAOYSA-N;NA;InChIKey=AERGGMDNGDDGPI-UHFFFAOYNA-N;InChIKey=PWSZACWUDDFZMQ-UHFFFAOYSA-N;NA 226.1591 11.2 4;4;4;4;4;4;4;4;4 226.1802_13.5 0 0 0 0 12691686.22 12190051.38 436853.06 0 561129.093 0 5730911.259 0 2470335.412 0 574512.0017 0 0 0 0 0 0 0 0 0 12275279.62 11975293.32 409783.6901 0 0 0 0 0 0 0 1904997.621 0 4453521.174 21669342.05 0 0 0 38180123.65 10651219.98 2567232.767 11380611.65 12258985.45 0 0 0 487780.0571 441704.1197 320702.5539 7297898.882 9263915.956 36985972.41 10207272.41 317279.0744 261979.6395 467820.8791 387644.7451 314007.7496 661312.4285 464783.6383 2394079.944 468559.4143 477437.0526 575684.4766 3153215.16 626704.8547 400273.5806 575142.572 476828.434 6887862.014 7218252.949 363356.7675 420168.3855 544081.957 14812685.66 368812.6819 2410087.783 223102.3723 675128.0701 181874.316 644912.4987 394977.4285 614158.5339 226328.0508 533298.8745 0 425587.4316 202386.5176 6208686.989 6943941.534 6024710.957 367524.0491 605949.7909 323428.4629 11980225.09 527672.1488 671854.3536 7873811.094 8162016.301 953483.7357 429034.0144 22114369.07 671175.0893 727541.9035 791439.7583 743739.6299 364215.817 1222448.173 595644.8318 776527.7824 871524.726 532389.8522 784155.8608 641216.1942 898425.4151 637807.7426 667748.443 7696348.724 6006005.368 1086152.561 8941150.745 750682.379 917610.0854 969921.0241 1323612.321 579101.4084 2609988.203 476015.4569 1161271.924 879768.3878 760340.6695 640079.0329 772309.6718 7977914.425 711127.3583 0 875439.5935 6245270.182 6200901.179 633666.959 587546.7267 10128075.8 206520.7683 0 116228.3175 4336422.837 4982290.653 0 134646.6861 146344.6338 4946122.398 192563.3729 0 84633.08127 0 158937.055 499933.7265 285901.0219 111736.4841 17984812.83 30734117.34 21129225.36 0 137965.3538 5019343.887 4785167.487 0 0 0 0 165688.3362 5940813.054 0 489717.0726 0 0 68776.11647 30454.76211 192747.585 69015.40238 7468799.849 5264362.219 3849182.59 4799517.045 48925.3558 0 0 1726354.75 C02059 Phylloquinone;Vitamin K1;Phytonadione;2-Methyl-3-phytyl-14-naphthoquinone M+2H Unique InChIKey=MBWXNTAXLNYFJB-LKUDQCMESA-N 226.1802 13.5 4 226.1803_244.6 924996.542 839608.9577 904830.8574 911856.2685 1196566.593 809799.7596 896189.7172 990546.976 1044865.11 627450.8353 981901.437 1421087.778 818221.5103 1156331.447 945331.0299 1001806.768 752356.5631 776719.7892 881870.844 545850.0559 1110880.166 1160057.768 1045916.97 868869.9571 784657.9484 922579.4091 570433.2213 721949.68 1082767.25 1049489.059 406963.3367 776223.5512 877210.0553 581220.6942 814114.4188 831280.1313 891774.1609 679816.4581 407343.8317 601455.1097 953147.3977 776244.1705 711715.6294 276031.272 722359.8668 760555.0754 684336.4857 554180.5318 705986.7605 588954.7361 845705.9572 918998.4062 864546.6332 778950.0474 848453.0949 1047474.104 757786.4897 771072.5882 1196851.456 834139.0053 750849.9581 549693.7532 797213.3928 813378.2945 1031361.298 357016.245 1140346.555 1048957.394 777519.923 838704.128 572882.6069 1059519.905 998841.6672 878224.5173 1076943.302 797400.3651 842221.2778 868963.3199 805681.3849 922014.2275 551286.2296 917053.3942 734801.3788 831457.5221 933803.8335 947937.3734 803357.7896 867056.8441 937248.9061 698857.7279 840171.0047 1087232.491 930055.8228 663707.9959 586753.886 369700.0356 514903.6932 866814.9561 821630.9724 369792.9102 1094237.553 1100526.514 729896.9661 906865.2028 558666.1641 736035.0913 851060.2572 728864.1853 823034.9865 894004.0648 579049.9214 847163.7278 615892.869 736900.0009 672513.0371 1074522.796 810693.788 774354.0992 454250.6029 748661.2805 907211.9474 1120706.199 1022786.865 975993.0209 814799.7128 732350.7965 994062.4265 789007.1652 659249.434 928238.7972 993215.2623 1191558.158 715248.8688 729949.8473 905361.8146 670164.6142 866304.5991 888140.2831 975759.8467 951978.9148 1243818.288 832428.3233 126657.8486 827996.2384 601605.0029 911147.1234 800936.9037 89186.09039 924783.8011 619422.6262 661907.3758 1001464.753 781343.0724 863870.3417 862639.6389 1379781.405 808307.6973 863007.4308 886305.6429 1219730.599 1104371.294 437735.7666 814606.5637 679526.0998 757139.7625 1032925.719 996487.0989 1086781.717 1211287.879 629321.1736 605007.0276 927957.7793 1014732.488 947347.5801 987386.2648 953229.1812 957888.9003 511519.2551 708078.4809 778880.1327 687410.8048 753786.6823 646553.3136 716291.0921 587016.2931 783555.9596 975246.8335 454421.7798 863810.8967 745829.8763 596050.779 C02059 Phylloquinone;Vitamin K1;Phytonadione;2-Methyl-3-phytyl-14-naphthoquinone M+2H Unique InChIKey=MBWXNTAXLNYFJB-LKUDQCMESA-N 226.1803 244.6 4 226.2167_12.1 51477.35784 4244414.183 0 26104.46895 553126.2305 297420.3651 19235.10258 14440.02839 36658.77673 0 0 0 0 84201.62944 82671.18955 0 84676.42313 0 0 0 0 0 0 0 606553.7627 721478.4192 0 67448.90075 0 37477.46956 58363.57704 30398.26643 52252.84154 50240.00518 749273.9344 0 0 2338331.77 0 0 40736.90864 1632294.665 89907.1367 161929.9316 295875.6066 345870.7364 0 25011.31571 4396078.773 4231719.032 210871.4311 212626.7287 231584.4589 215123.7013 4758204.98 288366.5083 271961.0995 217336.1806 168824.7302 210460.3734 112957.0443 0 0 0 185010.2193 194650.5187 168988.5629 91541.45476 0 151881.6993 159529.4389 172407.2788 205213.2994 202491.6103 192932.8584 224355.1568 289148.588 241731.754 235873.6282 262973.917 218898.495 231841.4622 210843.2032 0 191579.5782 0 182465.2777 143924.744 184872.2161 143639.1437 230167.5275 0 203620.3585 221885.1207 232839.4025 195313.2293 4027393.467 4636551.292 233655.0261 260565.2781 262615.6374 247721.4999 224581.1867 215612.0546 215291.0315 254612.6681 278908.5692 228499.6194 302665.4657 371018.153 0 322136.026 311198.8726 277025.9795 290272.6428 242702.6887 222082.4898 206774.0446 162180.8714 256444.5699 257286.9877 236285.559 245715.8792 247679.1411 186531.0299 209359.8389 235698.2463 300284.5644 249839.4431 284341.4502 297961.9662 0 264864.4646 0 220510.4524 245306.0929 194603.2488 242122.0391 224012.1977 248888.5104 285058.2193 329703.9841 284949.2285 308231.3726 5775459.731 3514045.763 167115.8912 143060.4595 173363.1526 164582.5685 156588.4787 159345.4234 173518.5429 179667.6714 149569.3555 182586.8455 206516.3109 239685.8511 262032.9441 0 134456.7372 126302.8038 2354428.139 132942.4376 4924646.188 0 0 140644.8326 173946.383 193431.4004 182741.9176 185363.5121 149174.2793 0 0 106910.6706 0 129759.2432 118360.5637 125206.6423 132272.8439 0 132297.6554 184466.1612 205294.5012 192899.2245 159583.0417 146196.5755 111428.2809 3657534.124 161573.3731 C02278 Dodecylaldehyde;Dodecyl aldehyde;Dodecanal;Lauraldehyde M+ACN+H Unique InChIKey=HFJRKMMYBMWEAD-UHFFFAOYSA-N 226.2167 12.1 4 226.5585_102.6 309958.2644 175739.5081 260610.8395 0 1420772.432 1547388.723 345854.3427 629642.0871 795563.7409 1094288.819 967468.3091 729908.7194 550435.37 1324454.74 728377.5458 1396915.89 1044811.469 1087523.534 1245246.145 1462653.068 1508386.637 1694281.62 1893673.37 1370040.661 2384102.642 2250030.947 1069171.047 1255130.582 1262761.099 1170332.253 1251905.095 1335312.152 1208696.331 1132395.158 1519692.393 1172988.04 1256055.202 1312277.65 1011704.037 1261625.218 1276785.08 1512545.899 1462712.221 1114514.018 2125373.516 2405815.354 0 0 0 694843.5026 1198435.486 1360423.061 1995451.163 1683029.021 1428754.307 1005505.337 1315896.606 1129769.852 1246353.819 799026.765 797402.2853 1402770.814 2032265.43 1499372.807 912798.1671 906032.411 722736.2229 989744.3925 770682.9216 1034962.533 681568.3722 1060621.457 1305124.746 1526720.579 762448.6969 1205729.28 823688.5272 679032.3728 675698.8619 890165.6409 672235.5236 780634.9054 1203136.004 1150389.507 1001988.54 932472.482 894437.4006 654056.9519 999442.1763 1326654.284 1127538.238 1253311.043 2468571.332 2742944.756 1618228.209 1207113.197 762382.6921 544327.4259 736955.576 390418.7525 889130.3376 818336.8155 1191229.025 527011.5694 788111.1437 872103.2202 921425.1835 1015263.191 1036267.672 917299.7584 942695.8802 673546.6868 1494629.253 1425378.012 630857.6008 949792.8817 780300.7867 1072824.559 1227813.235 876752.2158 1009943.671 1003829.195 1321311.549 984724.0416 1265425.755 1258347.215 1033532.773 1459082.215 1655684.774 1188149.633 1783416.77 1352995.317 1391978.794 1017303.196 1897055.194 1243897.704 1288094.363 1550013.262 1948446.332 2132175.999 2492788.302 2754948.31 1172771.135 1016767.441 354185.6818 0 0 0 778677.4892 1023975.681 1309633.644 617394.8545 761546.6236 984010.3005 1686848.048 1003280.442 1205690.264 1446775.455 856942.3164 859227.9046 1177541.422 1174703.179 846457.0764 944107.2117 1122473.269 1226842.911 1249560.086 1359615.268 1356876.618 1003700.185 1177652.967 1992075.659 1402544.561 1163607.338 1463261.315 1044850.551 1641473.455 1337537.305 1031623.402 1664785.296 1687734.977 1474220.26 1827152.236 2133627.848 1748205.824 1996255.341 2113694.23 0 0 0 1295911.061 - - - - - 226.5585 102.6 4 226.878_67.3 0 1774181.924 9128569.773 5617172.505 6198893.675 1851001.116 7197566.283 2934250.8 6447177.073 9056938.738 6816137.018 10185042.14 6754580.858 3943340.76 4336326.363 10773064.58 8931800.75 1637921.546 3034996.231 2074364.515 8970580.639 6311189.231 0 2116397.785 2035132.47 8299769.363 1755694.268 0 7433236.001 4617210.77 7495874.068 2172744.546 4913195.062 6775383.916 0 0 746590.1466 0 4504405.401 1129619.224 2063655.552 1204071.427 0 8214524.818 0 695100.3366 7182555.556 6153449.224 10036221.55 0 3272279.284 0 0 0 3774302.468 0 3065003.731 3394581.162 4015800.84 0 0 8529133.947 5286933.5 5789046.142 0 8951015.108 9098578.397 0 3400345.83 0 0 2133989.772 1602737.726 0 0 5479742.809 2753272.233 0 9501389.22 2007248.241 0 2454919.016 0 0 2344333.93 2300493.603 5564968.246 3394129.841 0 0 3182390.432 0 7478556.409 9610119.903 8952539.918 13886812.63 0 0 0 0 2577935.689 0 7720449.381 2429038.681 1853164.343 2821223.271 0 2342436.187 14008402.56 0 2794876.172 0 0 0 1508332.745 1358640.652 0 1917016.473 0 0 0 0 0 0 2860275.289 0 0 2870129.727 9489606.665 0 0 0 0 0 8672310.629 0 0 1717917.819 8603963.37 1989781.629 0 0 12272353.17 11084194.01 12014111.11 0 0 0 0 2108116.65 0 1236602.547 0 0 1276836.638 12931894.58 0 0 735078.694 13478783.49 1929562.849 2909368.03 0 0 0 0 0 0 0 0 0 0 0 1362561.726 1805028.642 0 0 0 2177025.82 0 0 0 0 0 13243600.94 1923591.288 0 7353723.315 8455107.081 0 8298189.074 - - - - - 226.878 67.3 4 226.8891_65.2 10471948.62 6760301.824 0 10720592.49 0 12276909.19 0 10927344.55 0 0 9123097.292 10840664.93 0 15584260.05 7777118.664 0 0 0 10822213.25 12312192.82 11952900.39 9737375.522 13072595.06 9330695.998 6136799.291 0 10338078.7 9626998.768 0 9694544.023 0 9352239.301 0 10644017.67 0 9059429.2 9756230.455 12290602.05 9157197.412 9761218.894 8756253.039 9284865.046 15273839.64 12897615.65 13456471.86 11134710.86 0 0 0 7398203.977 7797110.425 11696041.87 12154954.86 9270740.043 12517506.15 11361401.34 9478074.825 14696764.12 9829058.365 13566484.08 12441415.3 0 13355455.64 10378738.54 11828499.07 13427588.37 9761600.301 11144168 8427718.619 10355260.01 7940603.956 9555336.208 7117072.653 7273531.746 10605780.76 0 5623605.281 9093639.076 9584743.291 6666676.502 9584736.392 10419946.59 12467648.06 11536398.11 5899660.457 8219473.933 8640121.5 12120700.83 13332174.12 12896148.06 8934430.723 9573684.158 7965383.519 0 9219492.572 0 6955685.168 6343451.245 8203947.582 7930501.28 9743245.99 9845538.322 9124196.441 9160361.539 8038253.311 7773377.706 11136721.53 14541029.7 0 11222094.2 10005929.39 10000642.77 15303542.02 13504187.09 9812679.919 9090618.853 13412939.75 8424011.424 12523241.42 8236343.174 7412763.783 8996134.272 10551876.68 9466498.687 10976854.93 12656091.93 13797024.26 10331097.24 0 13354636.85 13199493.85 12520864.08 7543879.526 11299834.64 0 13195490.74 6415921.666 9760151.829 0 8475943.472 13889316.63 11775360.57 0 0 0 0 12106297.07 7577784.736 7987964.652 8430840.847 12048620.17 7841468.25 10875405.34 6643449.973 8369373.572 0 10712473.39 12252215.62 9468084.749 12056688.15 11541350.23 11250787.7 11259373.18 13473204.37 11509449.9 11479667.57 11520114.34 10548399.6 7752035.393 10993085.77 11451117.71 10576450.39 10191174 7469653.944 7816421.018 13751253.77 0 12117964.39 9886976.436 12091169.05 13317836.26 9849049.036 10501160.93 9537879.686 0 8234962.409 10338565.08 9027250.993 9576241.238 8054206.241 11324728.88 - - - - - 226.8891 65.2 4 226.9302_65.6 0 5894183.34 0 0 0 4620622.758 0 0 0 0 0 0 0 0 5543788.418 0 0 0 8164387.709 0 0 7290599.656 9534826.322 6318871.595 9000248.268 0 0 0 0 0 0 0 0 0 0 0 5458060.525 0 0 5392088.259 6843539.234 0 0 0 0 5693263.542 0 0 0 5365850.214 4649452.551 0 0 5708471.691 7400476.782 6520746.835 8192211.841 0 9380607.87 0 0 0 0 0 0 0 0 6313195.593 0 8007182.019 4195271.309 8681142.565 6293501.413 5966097.165 0 9638090.201 6144552.759 3848259.674 0 7579480.984 7210847.593 4311791.862 7724437.819 0 8072564.806 0 5281014.194 0 0 0 4779289.96 5127372.903 0 0 0 0 3190815.01 5557188.056 5593866.892 0 4594360.659 6036329.697 0 0 11926834.99 7287729.207 0 0 0 0 8270829.83 5025729.971 0 0 0 5841072.411 0 8558075.823 0 5129689.445 4946660.248 3924753.328 0 6216241.066 0 0 0 0 0 0 0 0 6462777.283 0 0 0 0 0 0 5585624.652 0 0 0 0 0 0 0 0 6682325.229 5661042.277 10738121.11 4721120.381 0 4276343.109 5849374.51 0 0 0 5741465.601 0 0 0 0 0 0 0 0 0 5511965.276 0 0 0 10198764.11 6246135.643 7728033.671 0 0 0 0 0 0 0 0 5659771.315 0 6104303.549 0 0 0 0 0 - - - - - 226.9302 65.6 4 226.9463_65.5 0 2913687.064 0 0 7511049.768 2063147.19 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2488201.442 0 0 0 0 0 0 0 0 0 1315768.764 0 0 2224621.415 4126468.455 0 1952634.138 0 3668878.116 8890037.764 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2222451.082 0 0 0 3018277.688 0 0 0 6420060.425 0 0 0 0 0 0 1208104.25 7515096.831 0 0 0 11789056.59 1740196.63 0 2352176.235 2267821.583 0 0 6587985.875 0 0 0 0 0 0 2802563.722 0 0 0 2182873.1 0 3955401.858 0 2859010.851 6058237.263 2311746.853 0 1938021.186 0 0 0 0 0 0 0 0 2293007.645 0 0 0 2600323.376 0 11837573.23 2369810.555 0 0 0 0 0 0 0 0 0 2534933.672 0 0 0 0 0 0 0 0 0 0 9415031.787 0 0 0 0 0 0 0 2215423.572 8714033.526 0 0 0 2940342.059 4676687.445 0 0 0 0 0 0 2637492.654 0 2783716.415 0 3162872.313 0 0 0 0 0 - - - - - 226.9463 65.5 4 226.9515_67.5 2275931559 2067258454 1997355592 1966959703 2919337577 2821814753 2594869979 2500320089 2541225499 2811802270 2673526342 2802510175 2356959328 2618911830 2388653122 2759722341 2454356348 2528554259 2721679341 2755604028 2560711080 3102107167 2354440735 2869734306 2798788307 2921663433 2541356945 2501853679 2662700966 2756865994 2574215481 2746951408 2512440454 2771347053 2722220501 2635419897 2529478131 2740953753 2445594191 2732560522 2782928221 2886543906 2819228842 2988389023 2786478870 2685188226 1845965801 1882014518 1822238197 2088756302 2095169346 2113130434 2484841970 2559089005 3016529861 2688751007 2576501558 2778268464 2685608827 2636890853 2897834421 2824762473 3249522964 2419335552 2918442352 2716664158 2492756919 2800124462 2452320154 2628304581 2734583884 2653685348 2236219628 2190756340 2639633145 2825232840 2630638311 2398332383 2626147377 2727492407 2701604033 2767246905 2730379180 2650228197 2741407903 2397376840 2575062907 2562258360 2722399072 2830877309 2563270818 2481527156 2561154124 2480736814 1824195758 1872265749 1882233011 1887629996 2007638076 1915997084 2289103531 2336897223 2892638296 2609217323 2549229313 2812263860 2692303184 2820530369 2751967059 2404903539 2726675155 2596695629 3027803302 2719307003 2487817599 2602175559 2584700257 2860613449 2609671501 2892057578 2259472896 2320842159 2726362482 2717010984 2696121985 2658579166 2783943677 2636211227 2839889337 2678403301 2821966740 2626604979 2522380611 2512118341 2817347718 2796856725 2444546308 2535377103 2896800791 2672570493 2581059933 2473027067 1859792981 1784012570 1824849976 1975309135 2188881460 2134050574 2232875948 2291543971 2794873583 2491692471 2447464631 2505435224 2605709170 2657556718 2737499879 2723529604 2566646011 2612979641 2816490225 2926519721 2774629136 2845100693 2833589484 2677630012 2587512676 2349238105 2262273397 2669100947 2683198787 2839948244 2454814325 2625194970 2836001017 2835994477 2850785028 2596130113 2088429835 2611423984 2764162472 2512297839 2912736149 2749896492 2675649960 2491729972 2502749046 2097029138 2071180261 2061994278 2535416108 C12835 25-Dichloro-4-oxohex-2-enedioate M+H Unique NA 226.9515 67.5 3 226.9852_64.7 0 0 0 0 0 9030540.28 0 0 0 0 0 0 0 0 3804554.569 0 0 0 0 0 0 3569073.48 0 3776345.274 0 0 0 0 0 0 0 4736550.268 0 0 0 4807387.539 7440615.013 0 7727998.215 0 5228579.886 0 0 0 0 7329509.424 0 0 0 0 5084769.198 0 0 5284918.037 5369664.775 3230090.67 0 0 0 0 0 0 0 0 0 0 0 7563950.619 0 0 5790083.991 7228975.167 6413188.694 5601360.708 0 0 5336225.246 2852062.362 0 8485955.474 0 0 0 0 4479676.231 0 4956899.251 0 0 0 8665638.697 0 4589764.418 0 0 0 0 0 4642803.429 0 4598318.307 7170430.738 0 0 6292150.029 0 0 0 0 0 0 7557624.755 0 0 4856705.033 7393900.117 0 0 0 0 5919355.678 0 0 0 0 0 0 0 0 0 0 0 5933236.68 0 0 0 0 0 0 5656419.809 0 0 0 0 0 0 0 0 6022669.604 2857417.869 0 0 0 0 7328587.238 0 0 0 0 0 0 0 0 0 0 0 0 4784034.224 4616328.698 0 0 0 0 4934284.689 9261345.725 0 0 0 0 0 0 5022107.431 0 0 0 3745796.472 0 0 0 0 0 - - - - - 226.9852 64.7 4 227.0138_65.4 7863555.824 7525797.819 7079127.234 6509861.026 10433337.88 9466257.047 8064277.878 7993644.981 8437889.438 8611973.229 8212753.363 7115968.023 7692974.469 6464905.826 7452753.035 0 5273324.6 7759438.256 0 7431934.018 8649340.096 9396882.381 8435904.5 8553730.8 8155687.767 8839212.218 6679683.282 6686350.841 7108637.283 6956911.649 10012621.43 5767839.763 7022164.257 7585128.983 0 7988625.464 7293241.369 7796883.867 7570993.58 7288621.018 8217407.502 7912616.468 5798006.152 8620645.97 6683418.321 8233373.007 5540586.812 5597509.3 5165897.547 6614953.896 7489556.475 7176695.118 0 8979077.407 9338893.525 8398545.307 9147133.759 6048697.053 8923232.37 9656163.19 9898367.308 9112983.448 0 8875319.07 7770740.616 7814081.833 0 8205901.225 5857329.714 7555912.91 6987289.165 6695175.399 7135272.848 7062028.656 5244943.908 7820553.233 6994148.692 0 7284878.027 7891177.755 7301293.965 7090905.413 7358286.743 8602090.223 7821768.093 4952433.789 7005239.476 6753988.785 7501278.433 7536394.387 6850536.112 6910972.862 7304332.049 7070818.348 4999172.613 3167744.555 6360181.832 5850972.519 6284569.931 5808786.473 7280762.621 7470528.542 9062575.385 7331270.396 8077031.398 8961828.194 8091881.05 7993650.204 8256808.952 7208530.12 7960082.88 7555830.712 7078671.488 8515084.693 7499834.884 7701067.422 7185771.052 7989908.96 9628781.774 8097147.345 7371534.281 7078012.732 6590928.728 8059201.151 10363863.27 8769366.035 7991284.923 7493458.617 9159988.513 3956423.049 8243932.408 7607097.557 6859887.727 7608247.418 8765464.644 0 6318112.176 9322862.345 8576450.092 8037235.119 8029870.718 7924669.224 5435171.191 5140675.726 5341840.73 5638109.215 6677118.18 6298268.151 7476189.306 7248013.665 7457113.124 7161538.156 7878806.177 7268803.927 8162265.369 8692955.566 7729873.731 7885412.525 7816877.364 8193759.34 8588148.501 8891327.615 8639011.059 6919530.098 7461599.773 7642280.163 4951920.418 6900109.307 6890106.025 7898665.416 7540872.432 0 7748190.555 7828523.946 9198520.661 8884243.586 11019667.49 7412085.867 6295501.027 0 7948058.901 8909797.047 8211815.145 6135481.51 8367581.49 7992447.382 7088590.329 6007396.333 5823889.569 4476193.183 9411406.5 C15397 6-(2-Chloroallylthio)purine M+H Unique NA 227.0138 65.4 3 227.0275_46.4 0 0 0 0 0 0 0 0 0 0 0 0 0 3267957.768 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 526665.3138 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1355537.945 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 503331.3416 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 772924.9294 0 0 0 0 0 0 0 1596924.346 0 0 645931.3827 0 0 1734828.261 0 1816377.625 719670.9624 0 0 0 1997299.562 1659335.964 0 1514885.339 0 2708953.067 3039472.03 0 568188.884 0 0 933132.8515 358656.3938 0 0 950756.0857 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 958578.3039 0 0 809434.298 2645625.612 0 1576975.104 0 0 0 955631.9042 595924.5834 0 0 1227342.213 0 0 698271.4943 0 583553.8752 1427612.142 1731744.092 0 0 0 0 0 532690.2497 0 384543.0968 0 0 0 0 0 0 C03672;C03964;C04044;C05582;C05583;C10447;C10680;C12622;C19370 3-(4-Hydroxyphenyl)lactate;4-Hydroxyphenyllactate;p-Hydroxyphenyllactate;2-Hydroxy-3-(4-hydroxyphenyl)propanoate;(R)-3-(4-Hydroxyphenyl)lactate;3-(23-Dihydroxyphenyl)propanoate;23-Dihydroxyphenylpropanoate;Homovanillate;Homovanillic acid;3-Methoxy-4-hydroxyphenylacetate;3-Methoxy-4-hydroxyphenylglycolaldehyde;34-Dihydroxyphenylpropanoate;Dihydrocaffeic acid;34-Dihydroxyphenylpropionic acid;3-(34-Dihydroxyphenyl)propanoate;26-Dihydroxy-4-methoxyacetophenone;4-O-Methylphloracetophenone;cis-3-(3-Carboxyethenyl)-35-cyclohexadiene-12-diol;(2E)-3-(cis-56-Dihydroxycyclohexa-13-dien-1-yl)prop-2-enoate;CI Acid Orange 3;CI Acid Orange 3;2-Anilino-5-(24-dinitroanilino)-benzenesulfonic acid M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2H Multiple InChIKey=JVGVDSSUAVXRDY-UHFFFAOYSA-N;NA;NA;InChIKey=QRMZSPFSDQBLIX-UHFFFAOYSA-N;InChIKey=VISAJVAPYPFKCL-UHFFFAOYSA-N;InChIKey=DZAUWHJDUNRCTF-UHFFFAOYSA-N;InChIKey=GKSGTWUNURZTKD-UHFFFAOYSA-N;NA;NA 227.0275 46.4 4;4;4;4;4;4;4;4;4 227.0391_68.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1145898.909 0 0 0 0 0 0 0 1822286.177 0 0 424210.1917 1212466.334 0 0 0 0 0 0 0 0 0 0 0 0 0 396079.8831 0 0 0 0 392387.9202 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 455595.0193 0 0 0 0 0 0 0 0 0 0 3850307.387 304767.8775 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2362217.73 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2106384.674 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1318193.079 0 0 0 1850802.128 0 0 0 0 0 0 0 - - - - - 227.0391 68.2 4 227.0432_56.5 15425231.98 21580107.85 25225438.46 25069890.36 43937017.4 40658283.52 14474058.16 19806811.08 19389511.28 20344025.35 25230075.08 20552967.11 41770346.43 23894210.35 26093697.08 20523974.56 23376282.16 24118955.33 13586204.19 21612849.41 21633664.44 30974341.16 38802957.09 26992694.03 46436372.79 42200280.02 18875139.33 19507989.65 23159557.56 25886949.26 20944426.8 24979847.76 18270090.06 26684865.51 23889762.78 29496754.02 25291269.41 28830208.62 22491067.38 29406727.18 26391804.61 31547736.72 24040341.77 20009334.79 46149398.28 42967923.52 27818726 27180526.82 22913713.56 31598700.6 55784316.09 56966248.61 33803127.93 34094936.72 21277883.45 20047671.92 21433482.74 21274585.02 21590753.01 21129644.59 22013656.92 20333648.24 25037278.65 20690409.59 19916429.9 23131974.01 19409012.18 24050699.42 20981997.61 22422636.5 24298640.32 22556611.36 32582588.58 31880327.83 22221669.15 22356140.69 24076289.77 21645800.13 24319678.68 20192147.98 20925006.61 23229709.34 22188709.11 23931197.06 22919886.44 29973806.46 22398289.14 21836817.67 25766767.13 24326935.72 28482188.03 26015674.25 34366674.02 35890214.32 52933219.2 53933108.07 29370905.93 29527993.31 45211106.59 46286092.68 35295377.38 33518281.19 13344482.95 17444048.33 18886335.1 17959400.65 20263540.55 24693151.06 18759885.92 12690228.87 18248062.17 19572966.89 23449683.29 20361411.21 23141435.23 22187780.26 21396123.16 17869862.1 20173467.94 17408537.64 36664387.92 36529136.74 21968128.86 27681267.23 17741304.14 23097410.04 23531519.62 29172387.8 21690142.55 20552539.39 23358617.72 26647711.21 23035412.3 27561210.25 21074429.14 25368142.96 28714389.26 32458121.59 28096577.21 42263271.73 43867883.98 44330888.29 44641564.3 43640583.98 31851967.14 25869380.15 22010212.43 20997498.43 34856186.9 34940979.41 25410818.99 23912068.06 26126110.05 25332752.62 27641729.55 26013675.4 23196285.47 28136519.26 21725430.88 16928661.09 23207967.07 22241210.46 20376505.94 18883076.35 11231104.72 24609309.7 21609900.45 36927239.55 38184218.88 33151789.94 34132216.38 31904121.8 34334517.08 22147210.31 31072530.74 39462451.6 31190214.6 30178298.11 43025052.64 31340515.85 24500585.1 27848671.59 21753405.75 29177902.09 21563150.21 39890633.74 39341985.49 22656576.7 24277311.39 27976254.74 7073042.365 C01005;C02532 O-Phospho-L-serine;L-O-Phosphoserine;3-Phosphoserine;Dexfosfoserine;O-Phospho-D-serine;D-O-Phosphoserine M+ACN+H;M+ACN+H Multiple InChIKey=BZQFBWGGLXLEPQ-REOHCLBHSA-N;NA 227.0432 56.5 4;4 227.0506_58.6 0 2434594.49 2571807.574 3435788.257 1734370.901 1312753.589 0 1930215.082 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1765251.7 0 0 0 18616099.36 764396.8201 0 2395959.886 0 0 0 848708.4553 0 0 0 1648809.771 0 0 0 2069794.698 0 1810075.732 0 0 2078737.116 3090023.071 5359523.977 8184408.779 14084321.97 9847997.739 845957.7207 473467.0836 2346942.358 0 5469220.42 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229259.622 250704.2708 0 0 0 0 0 0 0 0 1932039.375 0 0 0 0 0 0 0 0 5812651.556 1137235.701 451863.4507 10281092.26 10090733.69 5584760.292 3441087.254 3514655.043 3976319.017 1835086.131 1817858.927 2058751.593 0 0 0 0 2108582.176 2356996.157 28831445.88 3096812.483 2089581.122 1862102.045 1833759.643 0 0 1634953.333 0 0 0 1695608.673 1874408.671 0 2129920.107 4148878.313 0 0 0 0 3725647.184 1991978.194 2027321.373 1690828.082 1477096.244 1564343.946 1510542.212 0 1955402.843 2186823.513 0 1827015.953 1850347.464 2806426.474 3918802.706 4461334.104 4994939.565 7355606.856 4814433.525 1972193.162 0 1833339.695 0 0 0 7814051.582 0 2544320.344 674413.7465 2330655.346 0 3140233.335 621923.8022 0 0 0 339721.1302 1466491.027 0 463245.2358 0 3647631.445 8515221.19 0 0 5040925.15 0 1973581.8 0 0 797064.5658 4077078.129 0 2919152.899 0 0 531425.5998 539049.677 6543407.447 3243360.145 5563194.74 0 C00392;C00794;C01489;C01507;C01697;C01722 Mannitol;D-Mannitol;D-Sorbitol;D-Glucitol;L-Gulitol;Sorbitol;D-Iditol;L-Iditol;Galactitol;Dulcitol;Dulcose;L-Glucitol;L-Sorbitol;D-Gulitol M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=FBPFZTCFMRRESA-KVTDHHQDSA-N;InChIKey=FBPFZTCFMRRESA-JGWLITMVSA-N;NA;InChIKey=FBPFZTCFMRRESA-UNTFVMJOSA-N;InChIKey=FBPFZTCFMRRESA-GUCUJZIJSA-N;NA 227.0506 58.6 2;2;2;2;2;2 227.063_47.2 1185816.842 879048.1589 744459.2995 796311.4896 2441190.219 2792303.063 1885877.872 2024529.891 7713425.542 0 0 0 0 0 2291346.481 1810108.453 0 3766952.941 4454098.919 0 0 0 1359947.398 2249634.224 2822399.601 0 10206272.81 2183451.767 1232843.34 0 0 3189969.64 4138640.424 1374704.359 0 0 0 1710062.097 0 0 1597831.652 1669492.868 0 1474871.473 2322556.659 2479816.8 2172227.837 1665448.83 1003815.727 3427529.887 0 0 1843374.696 2757715.171 1799251.393 1473414.648 3257308.666 1940519.507 0 0 9277211.551 1933205.699 0 2079484.308 1948686.854 2010847.186 2297666.978 1949701.516 0 0 0 0 2207531.887 1985058.293 0 0 0 0 0 2361378.992 1969620.65 2817440.348 0 0 0 0 3462679.74 0 0 3218871.426 0 0 4573107.045 1908699.242 0 533753.9261 468041.0514 0 0 0 2029280.475 2852411.002 2173723.947 4459321.855 4938857.517 1278147.447 2621952.026 3317239.18 838410.4595 13066646.95 1818236.748 1194192.953 1495012.861 1033140.392 0 0 1385457.155 0 2786871.593 0 2217842.25 1622744.376 0 3123570.094 5324004.149 0 0 4312251.854 0 1402540.305 1083526.089 1071488.874 2892937.884 2333362.278 2635359.386 1355243.613 1350808.494 0 225250.0195 0 0 2344249.782 0 0 0 0 0 0 2097295.992 4225044.944 1483168.209 1248098.767 2084051.899 3584659.12 0 0 0 0 3632078.441 5818386.283 1899892.342 1918044.306 0 0 0 3351930.152 0 1786899.158 4886935.012 1192193.337 0 0 0 1303554.54 0 0 3064459.061 0 0 2823241.727 3925541.737 0 0 6906416.208 5051411.515 4305211.549 2339482.909 0 0 0 1879732.878 C00715;C03066;C03079;C05947;C10217 Pterin;2-Amino-4-oxopteridine;2-Amino-4-hydroxypteridine;3-Hydroxy-L-glutamate;3-Hydroxy-L-glutamic acid;4-Hydroxy-L-glutamate;4-Hydroxy-L-glutamic acid;L-erythro-4-Hydroxyglutamate;Cinchonain 1a M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+2H Multiple InChIKey=HNXQXTQTPAJEJL-UHFFFAOYSA-N;NA;InChIKey=HBDWQSHEVMSFGY-SCQFTWEKSA-L;NA;NA 227.063 47.2 4;4;4;4;4 227.0767_32 8823793.709 5037747.077 4158909.882 3013802.028 0 0 6946145.283 1139668.55 0 0 0 0 2670424.12 0 0 1546563.78 0 0 0 0 0 0 1167012.009 0 0 0 0 0 1361129.446 959922.3814 0 0 0 0 0 0 0 1627958.883 0 0 0 0 0 0 0 0 2523714.41 2602831.176 1891080.667 2003862.45 6082296.465 8740712.972 0 1913722.183 0 903828.2402 0 0 0 0 0 0 0 0 0 0 3157133.239 2912731.289 6726827.845 0 6418233.492 0 0 0 0 0 0 0 0 2733757.788 0 0 990890.3825 5228660.969 0 0 0 0 0 0 0 0 0 0 691009.7501 534422.9855 0 0 0 0 0 3144937.44 1387193.332 0 3012009.257 0 0 0 745310.8024 0 2760054.829 2430963.044 0 0 0 0 588511.4262 0 0 0 0 0 0 2547586.355 4843330.889 0 0 10087480.71 0 3682591.213 0 625535.0187 7862169.213 0 0 0 0 0 0 0 0 0 0 0 0 504309.4171 1777082.328 463139.4546 0 496189.3732 2239744.389 0 0 5716942.512 3293317.432 1647237.806 433031.216 0 3716881.586 0 1672563.433 0 0 0 0 0 1145549.822 0 3724929 0 0 0 0 0 0 0 401635.6494 0 396951.4929 1402096.729 2849736.425 0 2453845.303 0 0 2811917.776 514913.4102 0 722115.111 0 11858285.26 C16365 5-Acetylamino-6-formylamino-3-methyluracil;AFMU M+H Unique NA 227.0767 32 3 227.0833_58.8 1953071.373 748116.5658 1034005.465 1110813.472 6241379.804 6710574.384 8440540.393 4202049.517 0 0 3931658.948 0 2519548.108 6361066.969 3516350.91 4600559.932 3161132.478 5813337.647 4384140.349 0 5886766.316 9220006.863 5975930.334 2441212.534 6837657.666 8486393.112 0 6599824.477 3239121.138 4152374.879 5019263.361 8059860.25 3421905.143 7194534.574 3799024.792 3051995.365 9318201.59 3772023.246 3132889.979 9711937.183 5539050.895 9004043.827 3604545.842 4381893.635 6169958.48 8482852.456 1029119.444 1112481.214 0 590091.0927 2101556.228 3222593.831 4865848.745 4951483.316 4143624.563 2619016.244 6873016.5 5414518.394 2066814.527 1898135.266 5824205.423 4273608.315 6438293.232 2653950.091 6329485.893 7552842.409 3601960.88 4126324.699 0 1968168.929 3926049.151 9312805.007 3764821.409 3940648.973 0 3414672.182 0 2165675.539 4183054.48 3369528.967 6172085.982 9417315.874 4132738.594 9981604.427 7645748.715 10055444.29 0 5633914.921 6888281.653 13211068.35 5436869.133 5233178.04 5795851.622 5687382.038 2839635.815 2757037.042 872626.0236 0 1303063.806 0 3488415.802 4611113.15 3458044.477 3814355.211 2567209.582 8263794.912 1520017.047 4556592.838 5806178.525 0 9210136.388 6494471.133 3921339.431 2889631.588 4673140.72 4824356.402 5261920.695 7523472.901 3039431.43 8184226.245 3344026.211 4019537.164 11230890.52 8723541.914 8106142.865 0 4461805.115 10270000.53 6532268.887 2865225.314 3802386.403 3262884.599 5073056.015 5588260.456 3949268.8 3584210.287 4584272.13 7211025.155 5132915.614 6900083.945 5299533.642 5157288.874 801165.6513 1575225.736 0 0 558946.3162 174458.8188 2900638.019 2995848.264 5832685.598 6710366.919 7202103.599 5513089.678 6673960.328 3587957.819 4767217.5 3982929.644 3444722.155 2837907.836 4707314.463 5157986.354 4542798.02 3221665.354 3139654.841 13166147.58 3773059.429 3021887.902 3211185.722 5297999.365 5311100.314 6318789.772 5186912.483 3209771.961 10205019.5 8726397.127 5783099.934 3699646.977 3150236.637 4993662.219 5450207.752 9135604.214 6928526.639 0 3753534.583 5416969.728 5533164.403 1110763.505 597004.0469 1386080.059 3701874.852 C00120;C19401 Biotin;D-Biotin;Vitamin H;Coenzyme R;Dihydroaceanthrylene;12-Dihydroaceanthrylene M+H-H2O;M+Na Multiple InChIKey=YBJHBAHKTGYVGT-ZKWXMUAHSA-N;NA 227.0833 58.8 4;4 227.0884_60.3 0 0 0 0 0 0 3568755.101 2767871.269 0 0 0 0 0 4500465.357 0 0 0 3465055.137 0 0 3848497.806 12473390.65 4452260.03 0 5950166.588 0 0 3492325.495 0 0 5865604.351 3931113.848 0 4512851.907 3468225.953 0 0 0 0 3785209.174 3217678.841 4982358.528 0 3699300.418 0 0 0 0 0 0 0 0 0 0 0 0 3675896.419 4207675.807 2684156.106 0 0 0 7507931.187 0 4284554.478 4246982.76 3507752.626 4186835.274 0 0 0 4509478.348 0 0 0 0 0 0 0 3870822.791 0 5586379.683 0 0 4361180.162 0 0 6297661.164 5011601.363 6179252.752 4976509.617 4154650.43 0 0 0 0 0 669273.5071 0 0 0 4091732.497 2544326.956 0 0 3840415.825 0 3456566.207 4326052.979 0 3799155.504 2587584.614 0 0 3902454.841 0 4027447.939 4236035.994 0 3969330.709 0 628093.5406 8778793.25 4218008.345 3597493.518 0 2545492.665 7613836.399 0 2453188.743 0 383068.8679 0 2518261.262 0 2239205.249 0 0 1941774.846 3271954.143 0 0 0 0 640730.1348 1025131.704 0 892655.1478 0 878154.0462 4393857.259 2777642.935 4186031.976 2791283.506 5538394.104 0 3104119.596 0 1711357.176 3676621.986 0 0 4547735.968 2691736.936 2687879.603 12563491.05 813349.2972 0 0 0 0 3329095.575 0 0 5678318.043 0 5492471.504 0 0 0 5222378.286 5125061.82 2591285.518 0 0 3416578.984 3526403.166 976802.34 913545.3532 0 0 C04586;C04587;C06385;C18260 Diethyl (2R3R)-2-methyl-3-hydroxysuccinate;Diethyl (2S3R)-2-methyl-3-hydroxysuccinate;Dimethylenetriurea;16-Dimethoxypyrene M+Na;M+Na;M+Na;M+H-2H2O Multiple NA;NA;NA;NA 227.0884 60.3 4;4;4;4 227.0949_60.8 0 0 0 0 18978786.71 21820724.28 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19262500.86 16177138.32 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18253911.5 18101825.41 0 0 0 0 0 0 13949278.33 14106824.77 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13833819.28 11574257.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21459364.67 18416029.32 0 0 0 0 0 0 16068697.34 9683867.631 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13162687.21 12788199.55 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19863924.48 19202788.52 0 0 0 0 0 0 13100724.15 16668998.47 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13188754.56 11650971.87 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17040081.43 23207392.85 0 0 0 0 C07833 Ethchlorvynol M+2ACN+H Unique InChIKey=ZEHYJZXQEQOSON-AATRIKPKSA-N 227.0949 60.8 4 227.1031_41.3 3245880.684 0 0 0 2866152.58 1613788.45 0 1181456.161 0 0 0 0 0 0 0 0 0 0 0 0 0 0 841649.0488 2977845.705 0 0 0 0 0 0 0 2152248.044 0 0 0 0 0 1748972.769 0 0 0 0 0 1205631.283 0 0 0 0 0 0 0 0 2144074.268 1233213.279 2472898.425 1551505.084 2570884.966 0 0 0 0 0 2392954.336 4422431.063 0 0 0 2285312.701 0 4319445.155 0 0 0 1623405.104 3317765.664 1952947.941 2026371.978 0 2167392.369 2780716.819 1516246.391 0 2398950.77 2590035.173 0 0 0 2154637.492 0 0 2489340.553 1981506.957 1916591.491 2209647.019 0 0 0 0 0 0 1179101.128 2146595.021 2004784.989 2702024.492 0 0 0 0 1269366.165 4974422.005 4754993.316 0 3362465.759 0 0 0 1089973.424 0 0 0 1712469.121 1569163.002 0 0 0 0 0 2946208.614 0 1643578.412 2005813.214 3511728.546 1863858.181 0 0 1398050.347 0 0 3311335.232 0 0 0 0 0 0 0 0 0 0 1819912.804 1956714.53 0 0 0 1887496.557 0 0 0 9324285.935 1776089.919 2420592.178 2362848.029 0 0 0 2539620.296 1460838.982 0 1633844.75 0 0 0 0 1996234.484 0 0 2117440.111 0 0 1942948.209 2071317.477 3733090.93 0 0 2529043.559 2109988.211 2504759.709 0 0 0 2611117.711 C00931 Porphobilinogen M+H Unique InChIKey=QSHWIQZFGQKFMA-UHFFFAOYSA-N 227.1031 41.3 3 227.1138_87.7 2050644.123 23733463.55 22223529.9 29908211.55 0 0 0 0 0 0 0 0 0 0 1367914.099 0 1375071.466 0 0 0 0 0 0 0 0 0 0 0 1700006.289 0 0 0 0 0 0 0 0 0 0 0 0 1261957.092 1455256.065 0 0 0 25627497.54 27203961.5 26696224.68 16010389.76 13926259.19 24553418.42 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19857971.34 22080864.51 13227336.22 15199729.25 25675518.76 25111274.41 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21475626.69 21044769.69 23322026.32 20143128.43 23460656.23 24869829.19 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2232095.369 0 0 0 0 0 0 21030004.11 22421802.08 20461576.22 366950.6619 C02571 O-Acetylcarnitine;O-Acetyl-L-carnitine M+Na Unique InChIKey=RDHQFKQIGNGIED-UHFFFAOYSA-N 227.1138 87.7 1 227.1252_40.7 92988086.95 48965393.34 38447286.09 33212004.24 938459600.8 948440024 722142818.8 692007431.4 1945361199 860278549.5 714218015.4 977925032 1035053633 702210959.2 831884793.3 678399302.5 783400340.1 660791358.7 802761811.4 562746490.3 871727414 425845646.6 414768932.1 555876296.5 1033567334 1011536879 1200522627 812472898.5 520961326.2 505599188.4 752135614.9 997235901.4 896720093.7 582259932.8 51829018.64 883803769.1 1169216089 746712596 542007143.3 893588709.1 402930323.8 719284019.1 493116204.9 521223031 896920329.8 968333057.2 0 0 0 0 0 0 705936361.1 674693423.2 649172086.9 480831027.9 553574475.1 539436610.9 26591176.4 886841950.8 673160860.7 588363416.9 729248390.9 526385856.8 571717641.9 687147125 740950618.7 676171692.4 1841054972 966727272.1 451285825.7 1004523479 680118245.7 688497999.3 1040871814 1057295913 770339354.3 656562033.6 1118115313 1189815117 811711303.9 671223801.7 739054246.7 1380531241 547641615.2 1172420633 1235104812 680493644.6 414946603.1 783701549.2 508571760 762947329.2 844442074.1 805818497.9 0 0 0 136935039.2 137040513.5 134752277.5 647366406.5 630042135.1 908080318.1 1110738412 938490269.6 420997842.9 732813200.2 465694093.1 524701782.4 2786933487 862213989.9 451213692 741680582.4 630394099.6 647694364.8 658454097.2 640221297.5 723432172.1 543964948.1 591353613.4 629622195.4 632053080 587613614.1 717384833.7 879349878.4 1030803591 528921409.4 927964639.5 818205093 751507261 698847646.9 656955513.3 1062069626 693860730.9 1069478265 539319657.7 594303625.4 507824361 437788544.2 518173206.9 727395990 759604398.3 136028840.2 136942870.2 135303648.9 73937526.11 83746382.08 81264545.95 827262755.4 828413946.7 868063316.7 812479793.6 669437673 800114951.4 764001869.8 567048670.8 503626425.3 261554854.7 850387209.2 1176378533 1024904616 900354767.3 80185114.9 74746171.13 51606407.57 1222961102 563588641.3 819395544.4 818290516.5 802421374.1 738111884.9 562600378.1 490321500.2 932190224.8 563755550.6 1429637769 720379584.3 529310437.8 550481717.9 687885898.7 746391639 834193497.7 572708460.2 1625784277 1105173246 1013533459 1022002806 80149780.38 82949641.95 72154594.4 93067628.46 C00791 Creatinine;1-Methylglycocyamidine 2M+H Unique InChIKey=DDRJAANPRJIHGJ-UHFFFAOYSA-N 227.1252 40.7 1 227.1543_18.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 763315182.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 797172588 0 0 0 0 818703849.4 0 0 0 0 0 0 0 0 0 0 0 512282322.3 0 0 804390263.2 0 0 0 0 0 0 0 0 0 0 0 929131843.5 0 0 943355140.7 0 0 0 0 0 0 0 0 0 0 1043977136 1086113003 0 0 0 0 0 0 0 0 0 0 14412532.23 14482920.17 14370293.4 14389909.35 14355676.2 14310069.31 14275447.51 295772933.9 14290406.36 464044143.5 14312324.27 173381338.9 0 14328034.78 14275420.61 257792335.2 14299419.09 389797514.8 424460122.5 199800850.3 233882277.1 14334453.67 14263092.38 14354054.17 14288644.57 14266796.23 224765653.1 295183019.1 1014571543 167028189.3 496295851.4 799243152.4 236876259.8 238548948.5 212786363.4 14343687.47 223010119.3 14382983.07 14256068.09 196881206.1 14258158.25 14268525.25 157723676.8 470257835.8 268010900 14290385.65 14320493.52 14404018.54 62928604.32 62808759.37 62818848.89 62856997.72 62790964.95 62624888.28 423252036.1 62557456.13 62719761.81 62522667.71 62809456.69 62605625.76 62565567.44 62493130.22 62629524.84 62536462.45 492120554 62609711.93 62548173.53 62511361.28 628325143.7 62554702.99 62582595.81 423379511.3 0 0 396492213.5 0 649736582.5 0 0 62197568.45 0 0 550265651.8 0 627008955.7 62212548.11 0 796560574.4 0 0 62206010.65 62339020.57 62417761.53 62351474.59 C07540;C19260 6-Methylergoline;44-Methylene bis(2-methylaniline) M+H;M+H Multiple NA;NA 227.1543 18.6 3;3 227.1643_17.2 0 0 0 0 0 0 0 0 0 557684462.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21118796.13 21123945.17 21065484.48 20926235.25 20884017.58 20536869.77 20503300.58 0 20390353.99 20236505.44 0 20306029.02 0 446273623.2 20966139.24 20713083.17 20495015.85 20550994.97 473525085.3 0 0 20363790.19 0 20998980.32 20590451.27 0 20337707.35 0 20578805.77 20418229.14 20398729.81 0 20349275.75 20406542.6 20322156.07 20301634.2 0 0 20073229.93 20335467.66 0 20433876.49 20376472.22 21330771.78 21859332.39 22404454.38 21669161.67 20368356.62 46682645.27 45879499.2 50511743.71 47136410.06 46880204.22 45150476.5 44968871.26 45293858.06 45099163.3 0 44893635.97 45237079.73 0 45577059.33 45055124.04 45151825.02 45216200.28 45312632.36 0 45663200.67 46016428.87 44909040.59 45212010.99 47425091.8 46288922.72 44920203.42 45120836.52 45436644.5 0 45218087.4 0 0 45394575.53 45293550.41 45145361.81 45174468.04 45369824.95 0 45066962.75 0 45267503.79 45282907.6 45085645 48938332.85 49598190.21 50216361.36 45238068.91 46213478.29 12540371.37 12480502.84 12994505.66 12035288.94 12126803.79 11663241.06 11655927.35 12320951.17 11683266.35 11674215.04 11730731.71 11737450.87 14277976.69 11741441.51 11688266.61 11670384.82 11671021.99 11673799.25 11682220.05 11689981.91 11700859.5 11662401.75 12123655.89 12073785.17 225186655.8 11684375.24 11751524.02 11722460.54 11736091.11 11688366.96 667412739.2 11649486.41 139909869.8 11636664.94 209152075 11682198.47 11634777.17 11714207.71 706186068.7 0 12213384.93 12198702.49 12427404.92 12326861.41 11668947.18 12378708.37 - - - - - 227.1643 17.2 4 227.1754_119.5 371094.892 1092994.505 427115.9888 1129995.548 376150.2628 256050.7267 891184.7095 769274.7373 1207830.625 793811.064 541255.809 437695.6338 898740.1232 749375.9437 1440736.45 881797.0367 936910.8786 955177.8938 1031143.758 1113032.384 727742.367 883037.4561 759015.3084 624698.233 1133483.154 760551.0657 928235.5085 947453.7155 1070664.339 731259.3617 1187823.88 620397.9381 916236.932 651874.2699 400005.13 798547.528 1015879.006 614523.7683 923843.9934 691527.5344 379768.2253 366103.5354 945504.4851 593234.1221 688559.0244 813091.8303 416070.6409 342131.115 474221.3714 1181059.169 744601.5582 691348.4706 1078715.977 1406520.792 753813.2671 999949.1333 893773.2074 677634.3106 1164338.699 950272.2761 1543804.271 852863.5852 996742.4294 847370.3864 965965.1259 472246.549 618627.5121 950119.5759 642435.5151 797588.9234 393413.1744 570676.0467 618724.102 505009.7566 694861.3765 580196.763 725266.7489 801937.472 618953.3526 469854.6469 663084.1071 587596.109 630737.7189 551312.9818 632098.3938 789528.6782 892654.2076 441270.4546 507552.7557 857953.9921 491824.6366 473894.188 522877.2815 777988.3917 1045017.731 1361723.928 989789.9619 1735648.684 798376.8754 651884.7675 697883.3972 636483.6084 611255.7123 674138.9128 854363.5472 851493.7046 960510.1206 590388.4926 783164.7301 345578.544 561688.5816 839047.4938 498477.0809 820699.7981 731766.8378 887815.027 704332.6264 697385.1332 509044.7817 758433.6136 956699.1675 651210.3544 547637.733 700293.5703 377739.0894 857907.8029 309105.8127 652714.5478 456950.2103 796178.477 757700.8142 821255.9538 576630.5658 879124.3517 682965.1634 666887.1173 697144.1653 574275.8104 516123.8918 589474.5961 643872.9584 911637.195 1439603.138 1598285.645 1497768.416 1327626.881 1119404.3 969734.344 672355.6639 576661.9479 562894.9543 784226.3435 702225.009 897880.2517 638851.9113 628502.6837 719082.8078 671746.7761 687064.102 600236.1658 707766.5544 635281.4571 470418.6175 537598.2634 1034017.176 770196.0759 667249.2668 648023.6006 673528.9388 639457.335 510827.1847 638010.9267 665644.5743 608343.3006 722548.8052 607745.6046 697077.8418 665591.8129 1795064.065 711981.3372 727640.2798 524840.3981 1014256.968 789198.1724 623623.5869 634016.2495 654735.7561 979475.4833 905899.4508 802362.94 941908.8368 - - - - - 227.1754 119.5 4 227.1754_24.2 0 0 0 0 4119246.695 3483393.319 0 0 13318466.32 0 0 0 31293580.59 0 0 0 0 0 0 0 0 0 0 0 3795461.399 2089621.177 0 0 0 0 148950090.3 0 0 0 0 0 0 0 0 0 0 0 0 0 1185807.366 1416087.732 0 0 0 0 0 0 46938945.68 41171724.32 0 0 0 0 0 12441752.14 0 0 0 0 0 0 80922792.57 0 19698049.02 13462115.57 9298085.37 3377961.38 28435287.86 30561062.8 16491814.19 0 28344245.55 26935322.39 44218485.1 26896919.38 69261837.21 0 16503604.29 45779104.75 0 363200174.8 20022311.59 27605415.53 6280619.308 19283222.2 11163547.4 14700200.07 30280473.62 32689917.92 0 0 0 0 0 0 14464653.08 13349186.08 0 3875189.452 201184885.1 0 72170979.25 0 0 0 0 0 17768579.58 0 52491877.79 0 14937543.62 11740402.28 21124647.79 3770139.758 14766515.73 12805233.56 12978378.8 8062109.768 1983328.233 15074260.73 0 0 18123354.35 113322594.3 33303753.78 64526620.7 98293986 49130348.05 153680848.9 19500474.3 46113209.3 27280864.89 0 0 20960831.8 21518649.8 0 0 0 0 2684024.909 2363791.595 27440582.34 28753888.08 32939079.54 0 65006519.81 4991307.435 30771510.02 0 29219258.19 0 2774496.628 55942358.88 15549659.42 46464634.94 1353748.057 498259.8919 0 22678849.14 0 28367299.12 26137479.25 52384500.58 0 10090452.14 7968138.128 0 21757617.52 30250067.12 4479164.441 0 23516340.68 3303066.481 96778450.13 10298043.9 11079376.72 0 63812571.73 33923766.24 35359747.57 0 0 769864.105 12494054.12 C04277;C20514 18-Diazacyclotetradecane-29-dione;Cyclo(L-leucyl-L-leucyl);(3S6S)-36-Diisobutylpiperazine-25-dione M+H;M+H Multiple NA;NA 227.1754 24.2 2;2 227.1876_40.4 0 0 0 0 1902086.251 2603582.209 1680374.559 1036796.302 0 0 5407398.433 2878469.317 0 0 5929570.963 2561827.639 5687572.531 360092.6589 7338029.643 488097.5952 7210061.244 2612146.162 0 3553752.023 2552387.452 0 4806091.206 1540163.102 4910353.335 0 0 2013441.184 7923664.196 624785.9612 0 0 0 1043240.618 490270.8063 4006633.302 0 793553.7924 4501258.84 0 0 0 0 0 0 0 0 0 1512625.401 1332851.328 1436051.479 557539.7713 2702166.03 3554594.877 0 0 1314980.78 2091569.002 1628681.534 1682876.506 615352.9935 3619905.26 0 1027235.887 6856135.51 0 0 5480149.496 752617.2829 1137572.866 4179605.652 2742347.318 6955621.644 0 6249743.277 2851424.168 9850317.604 1799041.956 3950346.188 2435999.73 0 0 5631555.848 0 0 0 0 523565.8882 0 1584868.216 0 0 0 0 0 0 2031451.877 1980579.49 2440255.303 2770390 16337526.75 1951831.68 7010659.883 1333460.556 1515131.39 7132205.231 2318755.812 1445261.823 1937954.404 1882224.49 0 2313369.353 1789972.94 0 0 0 1920004.925 1920948.262 0 1965995.616 2911504.831 4525498.438 0 2457874.637 4886175.904 1761932.406 1917213.884 1896758.668 2388579.182 1540256.865 3098600.074 1545983.296 0 0 1263259.489 0 0 1986735.459 0 0 0 0 0 0 1631436.948 2131476.642 1885331.841 0 9423071.354 2552012.902 1770775.174 943068.563 0 0 3012874.75 2577447.056 2504236.835 5768766.015 0 0 0 2689907.092 723746.148 1757741.654 1976179.844 5367015.944 0 0 0 2426229.253 0 2590019.531 1595738.429 0 0 1088512.217 1000928.962 0 1552071.695 0 9687628.104 2527263.452 2453099.471 0 0 0 0 C18784;C18828 Dimethirimol;Ethirimol M+NH4;M+NH4 Multiple NA;NA 227.1876 40.4 4;4 227.2006_14.2 1322950.83 529144.3051 484777.9425 376115.5562 362089.7681 229694.8223 358596.1524 347277.533 0 0 0 0 0 375402.5192 351799.2961 211791.1923 356751.0899 323099.7088 0 0 0 0 425422.8749 271574.0413 0 0 0 338640.1128 438018.6015 335982.8382 0 1105775.229 0 720314.0942 309485.1388 0 0 272866.2804 0 0 0 2682980.125 888925.1663 314451.9621 0 0 289494.7457 282978.442 203662.2225 323112.9596 236577.7772 632834.3603 429128.3022 1323689.216 472757.8699 371293.9448 447951.0799 408229.8598 386730.2868 334001.8782 435770.6957 428019.9052 435035.7586 1280582.891 1416566.892 904534.7486 887526.014 581385.1018 2765654.116 0 551135.8496 0 551053.968 349040.1293 0 382473.1103 0 0 432319.6867 420633.2548 0 319647.638 400088.9669 339211.3441 154132.0139 0 0 194224.0311 303174.4622 0 232078.2846 219361.6759 238752.6319 480745.651 387033.8477 260446.2576 233095.1473 363538.6964 315296.0035 333317.1126 257426.8537 399762.6416 360963.7834 1211986.133 0 354336.5676 0 388755.776 357483.2194 4158598.611 431041.7631 409984.411 361780.5103 803511.9366 334175.9143 0 391835.8841 449279.2138 305818.4494 353500.4445 359437.1574 380460.79 358130.1555 377742.0471 961106.8223 0 345399.1216 0 358914.9535 385685.5152 381053.4169 387468.4686 1651570.555 360361.16 2014023.066 324837.1173 328104.1744 349932.7471 322844.9838 339250.3939 517700.9118 517653.0182 364819.7373 386185.3389 423612.1437 335534.6069 386359.9408 396100.2154 0 571634.248 339309.0392 348530.6328 879185.7263 874514.9001 1888075.416 429650.5745 367402.1196 388516.2775 405166.6768 1580152.295 372897.1696 438890.3792 331029.7047 275510.612 255866.837 343216.0083 397377.0203 563388.6379 483472.3192 520086.8752 443630.0032 276562.1381 340199.3628 239511.5259 304554.7199 164523.0132 298562.5726 275218.5589 254387.0113 310823.407 373813.7982 338469.9767 449092.0032 0 0 1504703.445 337625.1811 319253.1523 297670.2256 224300.8202 1320264.828 C08322 Myristoleic acid;(9Z)-Tetradecenoic acid;9-Tetradecenoic acid;(Z)-Tetradec-9-enoic acid M+H Unique YWWVWXASSLXJHU-WAYWQWQTSA-N 227.2006 14.2 3 227.5562_102.8 326688.8832 0 0 0 1114537.395 263583.9566 0 291411.3313 284220.613 612706.4392 671469.9946 1351751.725 639968.4286 620503.9479 211676.6255 553985.9161 429167.1964 415576.9739 506207.1458 400925.0491 602750.4495 886345.3644 773058.5536 569318.7623 1191220.611 1159911.243 313903.7969 654229.9898 465665.0189 492640.4282 490209.2892 439276.1494 575665.8324 365691.0718 598341.6369 600690.6893 600326.5428 403577.4966 304202.0226 593504.6719 370076.0177 385801.9397 595108.0738 339540.8684 679704.696 1259507.303 0 0 0 0 0 0 437725.9634 423404.1883 424169.2043 390743.6446 394850.2676 392513.8316 464139.3154 0 0 437935.5388 483220.1652 496519.6343 944363.9008 0 336769.6803 693165.1364 638087.672 787018.7913 0 409697.1675 391687.6565 447063.2716 687924.4338 748575.4171 0 1559378.276 457128.953 0 0 374768.2011 613818.3157 540782.7455 505128.3055 0 0 0 348751.8561 464829.7279 300366.4367 285525.7318 475432.1332 574280.2726 452617.9418 576015.6622 0 0 0 0 311973.3498 323517.981 421256.4267 0 350564.9741 324776.9247 337491.6676 367948.3979 468238.2635 763094.6395 352426.3282 407357.159 460019.538 452926.2139 366754.6075 365498.164 408499.9151 611871.6776 427351.126 449780.6196 377253.9919 410948.6782 428606.2458 431151.1946 507958.2308 585776.2459 460864.9128 628045.28 1614677.678 1334961.865 508139.7187 496493.6072 603469.6992 452508.2328 388335.3436 459765.6902 465279.7459 572765.0041 682680.7885 653566.8334 727771.5625 930003.8044 435629.8573 408215.7703 795278.0052 0 0 0 202893.8772 428933.0692 677221.5738 46332.87196 205314.5578 204213.6136 828125.984 899426.6638 555281.5373 784130.6971 174742.41 358498.2482 607948.7959 281761.5113 1386944.16 200435.3736 440448.7586 403708.5305 626384.373 584446.6646 539586.6826 392236.4832 631889.6756 716585.5635 553240.8338 659640.7995 377729.2749 201519.4428 444111.7836 511505.0427 366018.9418 939515.112 848704.6781 827636.6109 650408.4636 949113.4595 926790.2461 972345.5918 1070721.234 0 0 0 409227.2166 C18453 Bispyribac-sodium M+2H Unique NA 227.5562 102.8 4 227.8549_173 0 0 0 0 0 0 0 0 0 0 625784.7152 0 0 0 866726.0596 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 915615.7524 0 0 0 0 757407.4801 920582.4846 0 0 0 0 0 770276.3699 0 1935835.26 0 418536.8477 0 0 1359574.646 1123020.645 0 1346970.107 236087.518 1292020.609 683540.6908 1600292.034 1890053.409 1815877.148 0 0 794420.9044 1454731.877 1931914.38 1121354.992 1980486.959 1085944.928 729054.4131 243414.3716 1242528.719 1057951.266 1677959.495 304746.0863 2052401.851 2004653.41 1344792.162 0 0 435850.1704 0 818580.8999 1922370.188 1891773.85 958363.3286 1779755.172 1453712.589 1136695.617 1866920.977 1462002.949 844321.6352 602762.0683 898258.3011 404244.6417 763836.6496 843061.9683 743541.5895 1066494.985 1151948.984 1055220.18 1337191.763 1427890.269 1256624.783 0 808567.4993 1934423.492 2215699.703 723004.9977 0 0 1230439.558 623762.1583 1350400.018 1945537.255 1421266.63 352375.5287 1694021.732 1560324.398 1606120.131 1730364.18 1640061.806 1202763.842 800361.9997 656512.3924 1159128.843 0 0 1271656.079 582108.9591 626664.1405 969148.6658 1345707.353 0 1413472.681 2283380.893 1441319.146 1331394.842 1065247.771 353854.9781 0 990678.5369 705388.2816 936975.7825 636462.0764 0 0 1765386.825 1619065.72 707062.2936 2635552.806 1855485.615 2285215.229 1279768.894 975656.4818 1714226.439 864343.944 421366.822 1143650.722 954282.3252 1271102.652 568857.6714 0 1442172.344 824813.6061 1930014.918 1750188.612 1994289.324 950498.3989 1515786.259 644476.8909 766195.3201 234737.9973 1332616.777 1192118.415 0 664448.7844 1952403.681 1321916.614 980411.7124 1435402.019 904560.728 547807.1575 1485839.433 743349.0509 1138085.725 1354805.029 1298932.528 937202.3168 2172632.785 - - - - - 227.8549 173 4 227.9445_62.7 1567703.516 2835613.266 1438389.9 809769.4807 521048.6423 986299.8955 0 0 0 0 0 0 0 397732.6032 0 0 0 0 0 0 400502.08 0 0 0 384227.8074 904520.0156 0 0 0 0 0 0 214872.6919 0 537218.8677 0 686699.175 674950.2353 0 0 0 0 0 0 644111.2763 971414.1972 763038.8742 1035210.218 3214920.835 2401286.261 0 1836245.102 477536.123 553625.3674 0 0 0 147724.0379 0 1169699.533 289400.1998 868215.8794 0 1258001.821 0 811731.4642 135164.4791 0 0 0 235149.7824 390502.502 721998.3166 555231.6437 278232.3694 176567.6545 1376272.011 707669.2092 369093.0408 0 0 287066.0795 0 0 614424.2213 0 189424.8817 292056.0071 356942.3377 0 343518.9197 873112.9711 668605.2817 918611.1796 3738571.746 0 3259483.103 2402845.889 0 1391209.688 311898.3366 701366.0707 0 1157789.616 0 0 0 295818.0957 0 0 1805248.265 0 0 0 0 0 0 0 0 0 820345.5285 567025.7107 0 0 0 1411913.446 0 0 0 0 0 1017361.992 0 0 0 0 0 581233.6754 998798.3434 0 492031.8258 1194643.707 1649454.623 1780063.988 3426673.757 1713134.89 1290890.813 1281421.685 377513.542 627815.3972 471426.3791 0 0 0 0 0 0 0 0 159118.8786 811380.0262 0 0 0 0 0 0 597477.3047 269573.3074 281051.8206 0 0 595290.168 0 0 0 0 354912.1578 0 290563.8256 265980.5309 498901.7119 0 496365.316 0 439980.7036 382611.727 833739.6903 1266423.106 1981245.772 2694400.819 - - - - - 227.9445 62.7 4 227.9549_65.4 77628146.64 70989631.56 66973731.05 66303522.56 100544766.5 95403392.03 86903922.64 83136545.47 86112398.69 91762237.68 87186364.29 94378146.97 80843133.5 87684700.67 80047044.32 90478425.68 82183699.54 83961490.75 88960573.98 87662091.08 85615964.95 103297843.7 82205018.08 95926557.86 94728307.56 96042936.28 86253990.97 83151186.02 88970764.93 89550295.61 87304073.33 90494148.19 83671649.34 91762539.89 89618607.71 88147651.34 87790079.4 91838141.23 84219121.37 90612756.36 94272387.23 96513821.54 91848198.12 98607404.1 93794227.4 93492467.06 61781957.21 62969734.14 60447347.74 68486736.29 70059830.88 70093707.42 86585515.47 86691930.32 97784191.99 89614973.49 88899438.03 93634793.25 93010431.69 91546002.28 99832695.77 97518633.12 109917433.3 78799984.3 94775196.91 89055703.12 84639218.52 93643493.87 84544004.91 88065081.34 89886559.67 89104990.62 77703371.99 76170319.34 87324489.22 91556641.78 87075458.4 80540370.52 84774798.6 88760903.08 88924955.63 91012300.59 88893480.6 89692070.58 88935687.86 81808367.91 89369024.86 84420286.59 88284113.05 93183892.41 84975678.52 85542645.63 85282849.65 84119104.46 62584835.57 62897044.57 62613040.27 64267973.08 64157517.51 64809545.72 77246290.57 78779064.39 95441713.26 88817051.41 87894143.02 91790376.58 90472297.38 93548041.98 93375779.48 81101747.6 87309594.29 86678325.64 99911631.62 91075034.05 83713253.66 86525683.97 88540183.07 94369612.48 86884986.01 94968435.66 76928188.64 78312586.4 91234921.85 92464658.57 91485506.69 89210145.67 95426268.11 91458896.28 94082684.11 86779144.77 92032088.65 86678732.67 85502457.16 85542408.32 93006380.93 91439235.94 84517709.48 87581303.96 94735948.48 88559672.24 87013233.01 84105295.71 61730955.63 59671295.92 60819959.61 65378682.07 72952119.59 72118145.76 76600682.46 76015535.26 90643686.52 85154079.46 82443982.28 83467120.72 87756980.76 90635647.65 92014573.14 94528176.74 88158535.4 85844005.23 92551433.51 96834284.69 93227249.3 94401636.2 92657380.91 90967929.88 86907763.85 77372815.64 76282360.54 88876903.41 89067609.96 94935379.01 82805543.19 87711331.78 95536253.98 95248508.42 94379770.55 88322224.8 71545378.88 87225347.45 93103071.3 84783840.07 94375876.61 90034760.97 87588625.43 83772694.78 84881641.12 71325597.5 69602309.64 69066385.86 86178494.21 - - - - - 227.9549 65.4 4 227.9829_217.5 0 0 1165694.779 0 1745764.286 2883545.805 2068748.377 2445056.019 2306532.503 1685313.084 1925513.227 2279295.984 1936995.079 1702572.99 0 1769247.776 1845048.388 546301.5322 0 0 0 0 0 0 0 0 0 0 0 2510424.419 0 0 0 0 0 0 0 0 0 0 0 0 1780801.366 0 2330696.874 0 0 0 0 672898.1401 615960.6757 485227.3567 0 0 0 0 0 0 0 0 0 0 0 0 6595625.623 0 6334027.195 0 810278.1568 3582226.794 0 772865.98 0 0 0 0 0 0 0 703292.4971 509021.1054 627876.1987 614725.8844 0 0 0 0 0 0 0 5232479.349 0 0 579190.1424 567169.3909 712557.8741 0 467874.8413 416366.9215 389259.8395 0 6574505.201 926378.0617 0 0 0 697536.3194 3898455.694 526002.5339 0 778547.121 478901.5398 0 443620.0951 433000.0519 0 0 0 0 756640.4919 7317160.015 4034983.816 2742008.604 0 519547.6213 0 0 438759.0006 370112.7173 0 0 321612.8629 0 0 0 3424646.341 2623336.621 2498789.188 0 672947.7947 599138.0885 639488.9434 450111.0233 375735.7197 318221.4763 0 0 412656.1855 873444.0645 832532.6449 0 0 0 5472613.999 0 969179.0791 865240.568 672760.3417 741124.3722 474233.4909 843826.7828 892539.8037 1152925.754 1488059.006 603266.7934 1003406.197 950366.1743 9359242.792 9361210.154 547023.8273 426020.1094 367514.4684 973452.0097 594167.2215 0 997667.8829 696539.7452 0 787728.0934 731660.599 1266194.68 0 961183.809 674188.5513 385799.9183 838724.066 0 0 754668.4471 545787.9867 2868296.966 C03918;C04625;C07095;C14426;C19132 24-Dichloro-ciscis-muconate;24-Dichloro-25-dihydro-5-oxofuran-2-acetate;35-Dichloro-25-dihydro-2-oxofuran-5-acetate;25-Dichloro-ciscis-muconate;Acephate;OS-Dimethylacetylphosphoroamidothioate;Glyphosine M+NH4;M+NH4;M+NH4;M+2Na-H;M+H-2H2O Multiple NA;NA;NA;NA;NA 227.9829 217.5 4;4;4;4;4 228.0075_108.2 0 675349.7788 248066.7495 0 0 0 0 0 196045.351 0 0 0 0 595043.7276 233460.6875 0 0 0 0 110674.4045 0 0 0 221338.116 0 0 0 0 0 0 829406.6641 0 0 645589.3337 432099.8708 0 0 320508.4354 247284.0653 226087.1581 0 0 0 0 0 0 0 0 498116.7239 0 0 0 216454.2435 151259.7963 0 0 0 0 1024511.063 0 323422.831 187623.0959 0 630980.2493 371073.5884 352376.5072 551063.0675 283306.1838 428381.1661 259140.3546 236378.8487 511636.2731 209765.5247 382741.5003 266467.1733 931737.6099 139818.4784 292204.8934 313731.8817 374615.1685 482071.0729 244405.8708 0 0 309092.5796 499269.5566 322449.8756 627160.0425 143660.5053 159478.4442 153663.371 424355.0665 0 980827.9385 0 0 199798.1867 0 0 0 177864.6941 319878.7139 0 168354.146 126310.6406 0 0 1253738.146 0 0 0 214911.6241 0 0 323236.3315 0 0 0 168003.2544 0 178834.9652 184899.0752 220000.2284 266293.1025 0 0 0 0 0 0 0 271381.7067 0 139070.9046 0 0 328390.7913 222898.8838 1056940.452 1068345.274 771438.7684 0 0 0 0 0 0 0 212795.9721 0 0 0 0 229924.7507 0 0 0 0 0 143075.6894 0 0 578016.7455 0 0 0 0 182338.9696 0 1002082.651 0 0 286099.2808 0 117478.6787 0 0 105856.4947 443234.0283 294781.6227 235804.8621 0 0 0 0 0 0 185514.2896 0 0 802647.7696 C12469 3-Amino-47-dihydroxy-8-chlorocoumarin M+H Unique NA 228.0075 108.2 3 228.0077_15.2 0 0 72146.15175 91231.0624 0 95117.55007 0 0 75467.98273 0 0 0 0 77197.73661 130603.5843 0 0 0 0 78740.08026 0 0 0 0 0 0 0 0 74271.34725 0 120397.0053 0 0 81046.72202 245100.3116 0 0 70562.26246 82898.58568 113424.6173 0 0 0 0 0 0 78547.818 67063.93835 0 109946.9578 0 0 89491.15656 99001.0801 0 0 0 0 0 0 165368.0236 57057.63893 0 116824.8007 145640.9743 121196.1539 151724.2574 175441.4844 64428.11353 66466.53358 78580.03648 46146.51885 119501.8346 81940.63737 105326.2764 135128.872 58746.86051 94559.74815 103424.3381 38258.61878 115956.5547 93793.68964 0 0 79839.19012 63922.27393 31524.67253 48317.48139 104296.0598 107051.646 0 53423.84295 0 81549.96143 57080.57898 84138.01572 49226.50968 0 0 54717.24524 86938.79018 69061.68643 0 76259.00421 92136.46572 0 0 129646.315 0 0 0 0 108311.6079 0 0 0 0 0 90745.66284 0 124398.6774 119055.2987 91649.859 0 0 0 0 0 0 113237.6295 0 79536.97673 0 0 0 0 104613.2573 76360.09014 84391.42489 145599.3004 64236.05356 61866.46007 41357.86895 0 49022.27342 63019.65847 72494.37519 0 103195.0214 0 0 0 0 55923.99917 0 0 0 0 0 94937.61041 0 0 160051.8684 0 0 0 0 107650.9465 0 85892.06417 0 0 133719.8481 0 44929.17649 0 0 47205.06205 177588.4377 85136.28458 116518.8418 0 0 0 49632.34772 81823.79663 0 67894.17231 64813.26142 47283.20404 75408.21687 C07455;C12469 Nitroglycerin;Glyceryl trinitrate;3-Amino-47-dihydroxy-8-chlorocoumarin M+H;M+H Multiple InChIKey=SNIOPGDIGTZGOP-UHFFFAOYSA-N;NA 228.0077 15.2 3;3 228.022_60.4 14035737.6 16413175.66 10918635.52 9021731.965 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10100645.07 10066746.72 14257167.41 18677325.44 12725681.09 13032709.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1463185.731 0 0 0 5327241.228 0 1441373.492 0 2579238.271 1338257.665 0 0 6487512.82 0 0 0 0 2899487.281 3060181.063 0 12021985.8 1422388.901 0 3516921.513 0 1751158.331 0 1363529.978 12484317.65 12971455.22 19030826.39 18364743.84 15009532.28 13632565.94 0 0 0 0 1982890.541 0 0 0 0 0 0 0 0 0 0 1950851.274 0 1816673.55 2040789.095 0 0 0 1980226.099 5850890.075 0 2563581.973 0 0 0 3195935.657 0 0 0 0 0 2419782.464 4174386.975 2164036.527 0 0 0 0 14107133.55 14186457.69 17908109.25 14451372.16 12261047.17 12069579.97 0 0 0 0 0 452626.5376 3640031.696 0 0 0 0 991158.8238 0 0 0 0 0 0 0 0 0 2556503.246 0 0 0 0 0 0 0 0 0 0 0 766574.4424 0 0 0 0 0 12174205.31 12230936.45 14600287.62 15741080.04 C06880 Cefazolin M+2H Unique InChIKey=MLYYVTUWGNIJIB-BXKDBHETSA-N 228.022 60.4 4 228.0378_115.8 0 0 43474.69859 0 789882.5076 831642.4589 0 482921.3765 437570.5193 709680.2545 627939.0419 437694.9771 907211.9888 608719.2689 659732.9554 671625.5631 526764.9625 277150.3987 358706.532 392410.7118 489756.4513 0 882462.57 585229.8129 934888.4621 812960.0128 676033.2518 417547.9706 696552.254 691505.5136 972103.1782 777785.7615 1114815.16 443913.5037 672530.2932 0 565032.518 593861.0295 307614.5427 496590.6077 449436.2607 669072.5711 949018.0952 732627.3317 894846.5793 914534.1024 1491680.236 975227.2524 1945920.858 0 1019168.212 395416.8815 959466.8782 1329549.561 327046.1865 0 474468.935 299057.1162 271092.8542 0 769777.8445 663156.1371 475488.21 1087584.647 393501.2105 0 277444.7651 570628.6829 644894.466 858387.3211 390854.4679 364908.4053 1794277.712 1918893.237 458363.0722 472050.3131 303782.5286 0 660274.1027 325204.7468 0 0 377320.3411 322212.819 822051.786 0 225894.9178 497271.1186 900395.0566 594211.361 577170.339 825632.7186 771074.8569 1233548.548 643041.2035 1519740.189 669723.183 717065.251 1387114.646 1121646.499 1087468.323 573356.5049 872662.7015 226861.7326 587754.3128 785664.5071 835844.0588 608327.2619 774295.5894 95666.25306 0 0 0 0 326713.0056 0 312966.1896 666890.1043 421759.7128 383489.3172 1535080.483 1610068.836 382562.3853 336373.4235 0 904808.2983 300844.8083 553698.6887 0 0 0 278708.2515 662140.6007 473581.2177 1287989.092 982226.6228 933508.2632 454478.1133 934182.5386 0 673022.1398 558210.0092 447075.4008 509168.0415 201459.6758 0 298920.1089 243869.3481 1178613.567 176932.3353 696703.6888 496632.7613 983693.0745 769144.5435 647966.1736 417804.2258 0 335776.0004 0 566671.3738 350928.4068 0 1172299.55 1121697.167 1490907.873 304314.6762 988844.5378 954568.4277 889859.589 379666.35 0 691019.9937 213926.2985 0 689077.7335 0 411904.1669 672759.6881 0 475331.1498 0 445393.114 0 0 1763279.398 1221011.611 1347222.528 279943.6045 183714.819 346732.0038 816222.3699 C20316 4-Nitrosobiphenyl M+2Na-H Unique NA 228.0378 115.8 4 228.0454_54.1 2074020.157 0 4831154.284 9826763.049 5007173.064 4772298.109 1760257.898 3470934.764 4261128.442 3200589.869 0 3913206.053 5733891.332 3901859.738 2450358.595 1325470.178 1280974.654 1503625.397 0 1646326.089 2852334.192 3892443.009 4443635.17 3218254.362 5045767.691 3252198.034 4504283.439 3565501.351 4627726.804 3567420.773 2896805.144 1652942.595 5439279.848 1580516.657 4125945.272 2902570 1981627.537 3804681.016 1826867.49 3791748.455 1581641.951 1894158.177 1804836.856 1731969.736 3282593.037 1987422.662 3387813.115 4174948.898 4492636.226 9354584.577 5347913.573 5087670.392 4304329.092 4551161.631 2317481.121 955960.7435 3336251.615 3318861.938 4345066.664 4113422.599 3253405.472 3792337.46 1895221.63 3090067.778 1406613.451 1281229.163 1920350.665 2227440.132 4360637.165 3323120.259 3724458.181 4018442.545 4400596.213 5046468.929 792159.9868 2466210.823 1313944.992 1006769.321 1255131.623 2347605.243 2423397.942 1654787.219 3366017.071 2435103.725 2345477.426 0 934069.8435 3315894.199 2477897.381 3082413.178 2766114.128 4571267.67 5086376.296 5563443.452 5191948.507 5371170.509 2576884.172 2005369.613 5588767.99 3050817.011 4862510.927 4021068.915 2564724.506 2912830.447 3895216.202 2759251.729 4558077.843 4501057.433 2818114.749 0 0 0 1158392.496 771211.8112 5115614.682 6804885.768 2151875.292 5501451.381 689091.7525 3023997.305 4865090.672 4105451.537 846536.2226 4376925.914 3017322.391 6510893.307 3414553.303 2985422.093 1819781.914 4183642.408 3514026.955 733165.2358 3679466.679 845148.5809 3418885.619 4607032.515 2535380.989 2901523.77 3561303.178 4367384.996 3951791.648 2776878.166 1683388.535 1901579.107 4699932.887 836134.195 1106785.909 4527990.631 3151083.178 5275255.078 5145196.542 2503656.431 3276271.435 3952798.181 2638792.903 5771431.472 1516810.438 1449708.894 1204644.414 3674111.883 9885202.657 1934586.654 2879728.953 5984662.654 2465941.868 5023285.233 4881173.962 3998422.648 4295680.752 5277434.837 3871434.692 0 2712930.082 1315493.338 3771794.761 3257021.194 1289375.352 1686694.292 0 1952482.176 1520413.919 3608111.612 829509.7907 3562354.511 3614144.429 3734946.512 3834377.496 3311979.932 3555919.922 2485065.708 3033664.666 C04823 1-(5-Phosphoribosyl)-5-amino-4-(N-succinocarboxamide)-imidazole;1-(5-Phosphoribosyl)-4-(N-succinocarboxamide)-5-aminoimidazole;5-Phosphoribosyl-4-(N-succinocarboxamide)-5-aminoimidazole;(S)-2-5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamidosuccinate;SAICAR M+2H Unique InChIKey=NAQGHJTUZRHGAC-ZZZDFHIKSA-N 228.0454 54.1 4 228.0628_32.7 0 0 0 0 0 0 0 980532.6016 0 0 0 0 25827311.49 966410.5126 0 0 3230254.226 0 0 0 0 0 0 0 0 0 0 6212677.911 0 0 0 0 2007971.572 2850307.061 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5432408.261 0 0 0 0 0 0 0 0 0 0 3417076.002 0 3187867.222 0 0 0 0 3413508.601 3566393.485 3622876.558 0 3774846.66 0 4925513.602 0 0 59860931.21 0 3460013.438 0 0 4455702.805 0 0 0 0 0 0 0 0 0 0 0 0 1347549.19 3642826.398 0 0 0 0 0 0 0 0 0 26382093.17 0 0 0 26207390.62 0 0 0 0 0 6536469.149 0 0 0 0 0 11979446.27 0 10737863.33 4675019.012 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23108197.91 0 0 0 0 1168071.184 0 0 0 0 6160110.809 0 0 0 0 0 0 0 0 7859839.523 0 0 0 0 2450916.414 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C00788;C05589;C11768;C17925 L-Adrenaline;(R)-(-)-Adrenaline;(R)-(-)-Epinephrine;(R)-(-)-Epirenamine;(R)-(-)-Adnephrine;4-(1R)-1-Hydroxy-2-(methylamino)ethyl-12-benzenediol;L-Normetanephrine;Levonordefrin;alpha-Methylnoradrenaline;Nordephrine;alpha-Methylnorepinephrine;alpha-Methylnoradrenaline M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=UCTWMZQNUQWSLP-VIFPVBQESA-N;InChIKey=YNYAYWLBAHXHLL-UHFFFAOYSA-N;InChIKey=GEFQWZLICWMTKF-CDUCUWFYSA-N;InChIKey=GEFQWZLICWMTKF-UHFFFAOYSA-N 228.0628 32.7 4;4;4;4 228.0843_20.5 0 0 97448.35243 81556.60286 4452092.476 5423968.655 0 1348898.097 0 0 0 144109.5833 0 0 3170450.585 5558644.158 0 0 170464.6711 0 145199.619 0 0 0 0 0 0 0 137155.1219 0 0 0 0 0 99924.45814 0 0 124205.2967 1862007.545 0 0 0 0 0 0 5087567.894 105342.1533 81056.29153 0 0 0 0 0 0 0 0 19174.38457 0 0 0 0 0 0 0 0 0 0 0 1736579.884 0 0 1694330.887 0 0 0 0 0 899365.8929 1278780.785 0 0 6334833.35 5384905.514 0 0 0 0 0 3370.324971 5231207.793 2358676.504 1062113.945 0 0 0 0 0 7304.091707 2958827.386 1960992.824 0 0 1287398.443 0 6624001.66 73342.19064 0 0 1306881.819 0 0 0 0 2718337.715 2215876.715 0 67607.92155 1879259.837 0 0 0 3418079.615 18447.46258 0 0 0 1985101.657 0 0 0 3652748.16 35263.80727 1716159.16 0 0 66551.60883 101397.2849 0 2330402.949 95129.77446 0 0 17612.41755 0 0 0 0 0 0 0 9247659.383 0 0 0 0 0 0 0 0 0 1293207.775 4565518.985 0 0 0 0 0 0 0 0 4085715.469 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3634595.959 0 0 0 0 0 C05856 Thiamine aldehyde;Thiamin aldehyde M+H-2H2O Unique NA 228.0843 20.5 4 228.1108_99.2 0 402396.9295 468732.3114 425435.9889 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2767619.854 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343881.6922 680918.9908 403592.5621 0 187876.5242 204826.6363 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1128689.7 0 0 797948.7404 1338050.397 0 0 0 0 0 0 0 1824870.567 0 0 0 583184.0122 308989.8233 0 0 0 0 0 0 0 0 2605061.102 724711.1885 0 0 1204950.028 0 0 0 0 0 0 0 0 0 0 0 0 376440.0462 0 0 221358.938 1015174.421 0 0 0 306717.8916 0 0 0 0 0 0 0 0 0 444382.4866 0 914697.3921 0 368367.0318 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1151676.702 0 614240.7281 0 0 0 0 0 0 C11224;C16361;C18127 Fenuron;137-Trimethyluric acid;137-Trimethylurate;beta-Funaltrexamine;beta-FNA M+ACN+Na;M+NH4;M+2H Multiple NA;NA;NA 228.1108 99.2 4;4;4 228.1174_77.5 0 2506063.951 3116189.803 3391014.882 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1229637.01 0 0 0 0 0 8099148.046 0 0 0 0 0 2961775.175 0 0 2897495.609 0 0 0 1407624.636 0 0 6390961.257 3225701.645 2804613.239 3167648.309 3159720.333 1641453.296 1731902.299 1849705.987 1978029.861 2166931.136 2166645.376 0 1652300.501 0 1478999.412 0 0 0 1626447.315 0 1942027.686 0 0 3104861.713 0 0 6588249.7 7051533.088 3032769.008 1961463.079 0 0 0 0 0 6557773.677 14944768.91 0 2517263.316 2108421.98 2116714.06 0 0 3968710.675 6963987.587 2663615.142 7397615.484 5514783.59 4050436.171 3859481.909 1441014.827 1437541.132 1393992.32 377108.4645 501030.399 435121.3133 2184454.801 1554049.817 2934891.207 0 0 4196000.566 3331278.574 988292.8717 7964380.263 0 0 0 5609332.129 0 0 0 775756.3499 7851155.672 4775812.616 1390906.902 3022514.356 2586046.435 3050409.821 0 0 0 1753309.492 2901881.606 5646098.81 0 4540566.87 4162372.002 4521212.469 2553574.091 8803992.418 4151744.999 2565461.749 2688928.719 9678836.68 5728099.956 5288684.956 5456637.718 4151.563739 260804.9291 48367.15919 1129419.666 1270722.725 1270100.705 3577199.803 0 0 0 0 0 1678963.674 3582165.713 0 0 0 0 13748146.4 0 5676543.139 0 0 0 0 0 5071457.987 1598684.499 0 0 0 0 0 0 1621336.029 0 0 0 0 2147610.475 1789711.406 0 5046323.122 4653078.637 4684746.235 1432349.295 1451998.381 1179362.056 0 - - - - - 228.1174 77.5 4 228.1203_41.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7986558.967 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297311.1136 0 0 0 250940.6832 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 115444.9756 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 73183.00595 0 5602641.897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 876293.0737 0 0 0 0 0 0 0 0 C01759;C14571;C17440;C17584 Ribostamycin;Vistamycin;Dimepiperate;S-1-Methyl-1-phenylethyl piperidine 1-carbothioate;Tetrahydrogeranylgeranyl diphosphate;Xylostasin M+2H;M+H-2H2O;M+2H;M+2H Multiple NA;NA;NA;NA 228.1203 41.6 4;4;4;4 228.1227_37 7760018.032 587169.2503 0 766427.7655 21241561.99 21475063.41 13715696.21 13330055.22 39743382.83 17932958.38 14523838.1 19520467.88 20476755.75 14284894.4 16176107.23 14991611.02 15260663.19 13024511.99 16059077.46 10699456.72 18179957.35 8173695.585 7928934.074 11234483.08 22938610.45 22020123.49 23633014.51 16478288.43 10738967.34 9515813.701 15156248.07 20465033.34 17966036.66 11801949.18 2344275.754 16286909.95 23182101.85 14936748.58 10161567.01 17538909.29 7726272.81 14347308.07 10201343.68 10255556.54 18640106.27 20362428.76 0 0 0 0 0 0 14289609.25 13896526.32 14095495.56 10099585.38 11143164.27 10954869.25 0 17948442.76 13454289.78 11770541.68 15425979.34 10893511.19 12043917.55 14017030.83 14772696.92 13984165.16 37550663.86 20408244.5 8749821.515 21106575.39 13882379.48 14074178.34 21580074.99 21498681.26 15949621.72 12872062.59 23154107.41 23978385.7 16504461.04 13526710.33 15418057.42 28313945.25 11383670.8 23075755.8 25190516.34 13298781.82 8248590.972 16287405.11 10181332.46 15344522.44 17339757.37 16648269.23 0 0 0 2556770.042 2534357.293 2529698.247 13250656.42 12842215.29 18516605.26 22142368.59 18810386.39 8447972.192 14844739.49 9077605.989 10540537.43 57661999.52 18155213.17 9076725.708 15939323.31 13322922.01 12523771.71 13303756.78 12919432.53 15002892.73 10939991.06 12113404.31 13164413.69 13127120.4 11804542.24 14579262.21 18223081.49 21094757.3 10441939.67 19058826.2 16489954.54 14282951.72 14421838.69 13028322.53 21560292.52 14369259.96 22376549.94 10847432.77 11894121.95 10176551.58 8648975.934 9770238.205 15218139.51 16108346 2552493.882 2563778.43 2528932.199 1545042.046 1508385.96 1505780.733 17078243.83 16915133 16941588.13 15944335.48 12233361.39 15771069.52 15118202.61 11428777.23 10002741.9 4440438.456 16206607.54 22746243.88 20710937.56 18434987.2 1521169.825 1488026.693 2425529.258 23924146.23 11898861.81 16815101.5 16126782.7 16534337.43 15131413.24 10787998.85 9661089.702 18575000.84 10155774.12 27298665.03 13855427.94 10160313.94 6880083.023 13389644.49 14365928.61 16608951.02 11131589.23 31773399.54 21540250.67 20487683.75 20523400.63 1521575.472 1512932.556 1507461.897 25459931.05 C01759;C14571;C17584 Ribostamycin;Vistamycin;Dimepiperate;S-1-Methyl-1-phenylethyl piperidine 1-carbothioate;Xylostasin M+2H;M+H-2H2O;M+2H Multiple NA;NA;NA 228.1227 37 4;4;4 228.1286_40 10507320.15 5559467.856 3191586.309 4929721.387 83939309.79 83447659.68 57576510 61505354.59 177245035.3 78366754.07 63626234.63 84635659.94 89990412.17 62402235.91 74410464.01 58733343.51 68033873.79 62159567.05 71555562.43 49260598.15 74554315.44 38695340.29 34313224.15 50613595.88 93135419.36 89754342.45 108762703 70081735.81 45122940.96 46113769.81 63511993.22 90329438.44 83389101.83 52703252.53 8560512.923 72979021.38 102835300.2 65935060.23 46797647.31 79823036.19 35180232.98 63656865.42 43705446.15 46173493.44 80315976.99 85184286.25 0 0 0 0 0 0 60307461.06 57559537.12 56304514.77 42001736.54 47223152.94 46484071.95 665611.7338 75707946.36 60651843.09 54781533.05 64809282.37 43086263.27 50049958.16 61696131.31 63000121.34 62278677.39 162977147.3 87808196.17 39992556.84 89134097.56 58486961.53 59692019.19 92673065.25 96175010.96 68537657.91 55713753.13 99293483.08 100918331.5 73726031.15 58782287.46 65949968.43 125406367.7 47544191.84 104330319 112177364.3 60197720.01 34332018.92 69998256.91 41779235.78 67384462.43 72693055.27 70477685.83 0 0 0 13350095.9 13295541.03 13935574.09 57703064.69 55607771.19 80199965.86 96907002.71 83233228.62 37851783.6 64253709.4 42286273.2 46679171.08 250137930.2 75496630.27 41123406.65 66626587.92 55774943.72 55805958.81 57826436.54 57061069.89 62466773.68 46543238.9 53425207.85 54920676.47 55529578.96 51058910.91 64408613.54 80358033.12 90586374.48 45995467.45 81404464.8 71359870.85 67298498.62 60608852.95 57637810.67 92203272.18 58414282.26 94032221.14 47146174.04 50990456.9 45844501.15 38981033.32 47221633.88 64725640.97 66630028.9 12973068.6 13296846.51 13906587.42 4069592.609 4721644.009 4245541.823 73371720.97 74777056.13 75756825.39 67604067.92 55472444.77 71781132.82 66870901.19 48689724.8 41321846.14 19103210.53 74467736.82 102242293.9 88935494.69 78135442.19 7996208.348 24245686.85 0 109045315.3 48039545.57 72029882.81 69773017.15 69198868.89 66070831.64 47989956.79 42320770.88 82501197.51 47149471.83 128908906.1 63109514.04 44216514.7 47483915.27 60392210.68 65594619.69 73520153.16 51800068.2 147289864.6 92722972.35 89406217.9 89197020.56 4731647.644 4435558.649 4025125.079 5539074.155 C18700 Ametryn M+H Unique NA 228.1286 40 2 228.1594_25.2 4802005.867 2038142.249 811711.6939 0 83359255.82 85023861.18 0 53243753.94 163327659.1 70302753.99 58747056.38 79355420.6 85502738.56 55590597.29 64946329.03 54017275.63 62869184.35 52287813.5 66727879.22 45057011.41 71282628.24 33552875.42 33786797.84 44212422.11 93433196.34 86219907.44 97378285.16 66299570.1 0 39399614.13 57694370.8 80398996 72103825.12 46033439.97 0 65871521.79 94609515.43 59927152.28 40349921.53 72195987.24 31116675.22 60829397.36 42214000.43 41646409.5 75123432.1 81934944.73 0 0 0 0 0 0 0 0 56857630.46 42685480.44 0 46334758.56 0 73139241.11 57233247.88 52183515.32 64104200.67 64705754.51 0 62775370.5 63789397.3 58664435.18 153866763.8 86031301.51 41083296.54 87728197.85 0 0 88202239.06 91843220.45 67747920.74 55736371.54 94122338.48 101504585.8 71198457.59 58768380.67 67121480.77 118179265.1 48805217.01 98441933.85 103903174.7 0 0 68395035.6 44650939.59 0 74254236.73 71355759.88 0 0 0 11226880.59 10503429.08 10502691.27 40667201.2 40086970.28 56297649.75 65020395.91 56500772.81 28084187.5 61849992.16 30323279.15 33400245.43 241365169.1 73671297.8 39826798.88 64993924.17 34174015.05 39590506.13 40597652.58 41533959.38 45655484.62 22827093.63 37602540.67 10553112.31 39346065.19 10533887.04 35782373.08 77482191.15 62768297.95 22217762.83 79985953.36 48990168.81 64031552.6 60397272.76 34579298.88 63457775.73 26334944.81 93788291.97 10518044.97 23447660.16 32891696.26 10574566.17 43957374.98 64272334.71 30121707.87 11028379.47 11200986.62 10512577.76 5080915.753 5018255.488 5949834.917 28501685.34 52582615.51 56603004.69 47445460.24 32336344.28 49950880.85 5048374.753 19524351.99 31187957.6 18050036.47 75864646.07 104607684.3 95141502.15 82678787.97 5031128.845 5046640.841 5045113.674 106609062.2 35337764.21 50122016.85 5103110.267 72970859.67 67844082.25 51193622.59 43381080.93 84198803.67 49091342.04 130703370.6 47145010.18 33534456.02 32534908.12 64156386.37 67976069.39 5029808.863 53544622.11 147093016.8 35412348.93 35142527.93 35093605.11 5006970.703 4986710.218 5012995.881 6047801.605 - - - - - 228.1594 25.2 4 228.1789_20.2 157403.3389 175280.4664 153071.2823 118069.4605 1835177.768 1895207.314 0 0 2391628.693 0 0 0 9038550.275 0 0 0 110910.5954 0 115514.4948 0 0 0 0 0 1711926.909 1610029.89 168004.0615 208722.0864 173017.8239 0 1169293.025 0 0 0 157924.6359 0 0 164454.5863 0 0 0 0 150884.8371 0 1318294.657 0 154841.504 150155.174 132706.3547 205565.2905 239034.8171 259778.0779 1564588.749 1448883.984 0 204937.9526 0 0 254362.0715 0 0 0 0 0 0 0 2763757.795 0 0 0 0 0 1191357.238 1185760.468 249582.3469 0 0 0 0 0 0 0 0 0 0 8400389.799 771222.5717 0 229439.4349 0 0 0 1405858.147 1380915.896 228771.7704 188584.1739 252068.6322 69887.51908 64654.46258 51621.14694 895966.3429 864733.1797 68772.82548 0 8232825.454 0 1864886.418 0 69703.52162 0 0 90715.25268 0 0 0 70613.7736 53019.62499 0 0 0 998158.9213 776563.9985 93408.52766 0 0 0 0 0 0 720531.2554 0 2324607.479 2029126.542 1618167.243 5311971.249 75897.12923 1907829.706 616777.1323 0 0 778765.9645 1352716.834 62244.64753 76663.62305 65306.4042 132813.5636 175978.9128 165500.0744 2219427.055 1859944.527 98163.90847 0 2661837.339 0 94540.19193 0 0 0 0 0 0 0 144018.2571 194036.3458 151810.4786 0 195688.1824 2369991.961 2251407.564 212185.1063 0 0 0 0 0 0 0 0 135012.174 0 7735583.691 45599.7678 0 168925.2529 1962984.188 2647224.144 2808726.114 124319.3115 146779.5243 144335.918 131597.7165 C04277;C20514 18-Diazacyclotetradecane-29-dione;Cyclo(L-leucyl-L-leucyl);(3S6S)-36-Diisobutylpiperazine-25-dione M_[+2];M_[+2] Multiple NA;NA 228.1789 20.2 2;2 228.1959_17.9 0 0 0 0 13122659.22 12364285.11 0 0 1369487.541 0 8220975.809 0 3509659.662 0 0 0 0 285106.9605 0 0 0 0 133308.898 505232.7949 11693102.37 12143688.1 525100.361 0 0 0 0 0 0 0 19054207.53 0 4292112.766 35816170.8 0 0 0 45018470.04 13954126.44 4396122.014 14262117.47 13505592.26 0 0 0 1791193.078 293595.2642 376837.3508 5741864.99 5914084.931 65055346.74 5749566.499 4153690.604 402062.8679 395592.8374 0 591041.9333 380290.6747 1841430.407 2753545.175 408419.4078 353205.626 1333960.318 3420614.631 404946.5978 347220.6069 0 2421471.905 4952845.042 5000391.575 342780.772 283205.0998 375369.8969 9575824.532 344514.8216 3191120.091 4236260.741 2046491.08 1272260.874 360926.836 322264.041 5525761.903 4364512.74 488586.3295 6543863.543 346841.1632 332556.5607 7077671.571 4969155.129 5224967.906 386476.7647 502389.5608 1564457.857 14854383.01 0 0 7983316.455 7230900.805 0 0 6513479.502 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6980541.373 6398225.572 34335.67885 13553970.05 0 0 2104142.827 0 0 0 0 8820591.537 0 0 0 0 28009768.12 0 16821306.43 5673435.116 7307559.314 7331421.646 1945184.779 0 17084250.05 7871667.151 0 0 6814977.763 6775303.885 0 0 0 8060636.915 0 0 0 171138.3825 0 0 0 0 7506482.475 16013352.58 0 8659397.232 0 6378355.955 6137725.617 0 0 0 0 0 22211223.44 0 0 0 0 0 0 0 0 8692718.583 15135763.97 7794769.523 6986565.072 0 0 7480169.757 14618619.15 C17715 Undecanoic acid;Hendecanoic acid M+ACN+H Unique InChIKey=ZDPHROOEEOARMN-UHFFFAOYSA-N 228.1959 17.9 4 228.2322_289.5 3516239.456 3504386.646 4453945.81 5010079.012 4253278.052 9040126.772 10022679.68 5634335.108 7560612.811 5899336.989 9328562.619 2846310.057 2172722.54 6725479.561 15609627.94 9669422.304 14094212.28 9866199.958 7568435.435 8235222.144 8164001.986 5325285.274 8130935.189 2124359.261 9813276.012 6396345.697 4765147.285 14750765.9 11579435.64 10209781.17 10584050.13 5006637.434 4345270.347 6221728.697 5089122.187 6999787.239 8335619.649 3045024.123 4127994.698 6285997.098 9436841.138 14970477.15 14238937.51 7321671.639 5803026.75 10365027.38 5328769.27 1502696.392 6196905.035 9943071.027 12215516.38 4015473.044 3465826.116 10551759.55 14253421.02 10336185.66 4988802.593 6775295.009 9815836.404 8706665.437 8480612.196 5272655.169 5458781.389 4810483.424 7272901.662 7286217.9 1780033.477 6051836.734 5355526.769 3619888.477 8164381.174 7988238.673 8993619.737 3234003.341 7490447.607 8128842.651 15340615.08 17695277.24 10429513.8 5952147.3 12294480.34 13579788.57 8525618.045 5347789.667 6449412.622 5582082.001 6783537.468 0 6067667.419 6024727.328 4145535.203 8085444.895 7206088.924 0 6212162.018 5933674.989 7694673.198 6464785.925 6374257.976 6532332.019 2730875.266 7168848.858 6527597.983 7204120.54 5183013.13 6550055.895 9041274.971 7787177.991 10319966.63 11489217.96 12839037.78 15334630.4 11396422.99 14656902.26 11150669.47 10053360.24 6477483.923 3028828.409 6038405.646 6312478.774 6239242.598 6348813.37 6536306.486 7715227.552 5815432.123 3939686.842 7087522.186 12961779.1 11285277.79 9498106.253 9305289.109 6104336.683 4793340.18 5309151.542 3041174.825 6816806.816 4711848.57 4401660.516 6124466.91 7757699.733 6503852.108 8201583.476 13338336.23 14063417.91 11795327.27 5983306.707 5787978.619 3937627.754 6558166.147 1414109.163 4459628.375 9617125.512 6802132.91 9411203.702 5051134.669 11139817.2 10925299.52 11873091.76 10296028.53 6763489.121 8907633.792 7106454.563 4302211.999 3474435.991 1678648.157 3861156.366 3114690.082 9579115.918 9284970.773 14549084.36 16640382.13 16394596.52 11453171.65 4470785.205 7687400.631 2226813.754 2862189.612 8676014.835 4681031.372 7061338.57 6357147.804 3673665.638 12303798.75 11814532.82 7644053.607 13042419.48 8196268.519 5397155.707 3517561.568 4176229.175 3180025.854 C02277 1-Dodecanol;Dodecylalcohol;Dodecyl alcohol;Lauryl alcohol M+ACN+H Unique InChIKey=LQZZUXJYWNFBMV-UHFFFAOYSA-N 228.2322 289.5 4 228.2323_200.6 4617734.92 4089686.205 3238304.916 4793274.757 4554791.553 5044985.399 5831890.265 4791333.675 4987043.733 4947719.492 5150640.631 5406646.955 5043543.492 5169729.593 6436913.306 9395641.902 4987148.958 6319609.352 4488488.542 5150162.742 2864652.872 4726152.262 4584439.567 2575423.291 4954125.68 5460212.432 6193532.767 9608580.347 9452960.457 5445273.244 0 0 7159247.166 0 6286513.292 2999430.337 4099850.792 687477.0913 4680168.813 0 7332138.872 6544821.174 0 7939277.739 2412572.752 0 0 6827228.303 5890844.184 4219575.418 0 6886479.137 5426278.959 3623811.8 7465100.307 5502012.332 916310.1262 4279501.454 1563780.938 5591114.996 3165092.773 6549837.938 5538098.069 5318470.329 3340093.731 5598363.97 4548616.804 4060491.027 5848321.343 4969237.309 3099136.958 6122021.96 4943961.072 6640124.473 3165507.745 6810273.177 1502587.696 6300240.664 5520195.296 7143178.601 6868277.996 5571709.751 466423.481 7186694.391 3375773.928 4702342.23 3448571.633 3895882.024 533727.4397 7357425.427 3503071.827 2112368.785 4884219.887 0 5447390.561 2983070.389 6891182.036 5125687.754 1966881.632 4005772.094 3512593.668 226947.1701 4459122.607 3984003.074 3143560.086 3574453.511 5820464.001 6552902.199 6487380.059 4524317.439 4130041.985 8060890.854 5986875.163 5872335.448 6166488.102 7967856.624 3310272.611 5129811.942 4797213.763 2997559.94 1467395.083 1767426.951 5475257.39 3744086.182 4256878.14 7022071.398 3228392.678 6449240.586 7613270.281 6567589.528 6890324.357 2954959.435 5575686.867 4409420.716 8066680.816 2237425.208 3461473.438 3581695.888 2060347.898 5241482.779 4052431.919 4807130.883 7403442.061 3935142.745 7697444.034 8802223.143 7045505.141 5699483.026 5369348.856 3432446.349 3402092.051 637172.7323 1234494.914 4804088.924 2907625.989 5463383.999 9166012.794 8721370.733 3462579.328 5686350.715 5695562.893 2704243.697 4398872.561 3783389.983 3010633.717 3903212.254 2860139.044 6234022.162 3505619.575 7642861.333 4593384.47 6460327.285 3813876.261 3792862.059 4522662.342 1538878.167 4730496.747 4681913.356 1242944.994 4668660.233 4546179.419 6588983.73 4828118.691 6824310.845 7942899.749 6338751.716 4563258.597 3529678.107 2281395.194 4694735.684 2522961.223 C02277 1-Dodecanol;Dodecylalcohol;Dodecyl alcohol;Lauryl alcohol M+ACN+H Unique InChIKey=LQZZUXJYWNFBMV-UHFFFAOYSA-N 228.2323 200.6 4 228.2688_24.5 0 0 0 0 294264.5291 714306.4289 1832561.042 0 0 0 0 40957.98001 0 0 0 0 487183.2848 0 0 0 0 0 1164898.602 0 504398.6169 207604.3207 0 0 0 0 0 839151.5113 0 1439828.553 1593492.186 0 0 0 0 0 0 2575449.647 733110.171 0 141517.5314 167140.6768 0 0 0 0 0 1767810.797 516322.701 478955.0557 1896620.577 1032063.112 912361.7747 2466678.451 3001539.938 2013206.109 2983862.199 322520.4403 2557540.083 500943.4592 87393.90915 3582326.361 1532722.121 741685.5766 540101.8085 630126.2888 709852.9707 1040227.842 313574.9253 721837.0793 183097.0122 165459.1287 0 170260.2431 405404.1177 924693.9181 2306466.982 382237.0314 990409.9844 0 760363.229 1499619.946 944595.7797 1117951.196 422866.2327 562938.0364 681509.7195 737152.951 365049.0752 671224.4284 0 0 895120.4543 792190.1118 4337813.526 207793.39 772192.7578 756305.5677 534585.3587 873009.908 472585.2139 825011.5403 1611594.94 3117873.674 3130026.331 908539.6896 3666994.119 602816.258 502676.6951 504931.9321 1897700.459 1051100.318 581703.988 585093.0133 648298.8062 1034581.27 707866.6049 574143.8268 995013.0027 1582672.814 1650448.964 1114133.72 390319.511 649675.3935 423343.8165 647440.4805 544266.4734 570963.8483 631192.1767 507243.06 901249.0027 1262214.671 501623.4769 817682.9274 520318.6439 1865077.552 634605.5182 523922.1598 0 0 576310.1464 1573800.196 254763.5471 0 483258.6158 497108.4718 371913.0925 452307.9462 534439.3774 479248.0432 737999.6355 395248.2151 0 0 1013828.235 474406.4351 1221539.922 1496424.404 879287.7846 455551.4092 0 1022114.341 2216140.555 423409.5153 1102593.401 535452.2708 2563295.802 0 538304.0229 1340359.915 591126.1346 0 482826.1247 1851639.372 1025429.666 490724.7088 849907.0446 0 2090877.943 716178.6727 637209.144 438399.014 422922.3566 0 0 1009982.106 436628.4897 - - - - - 228.2688 24.5 4 228.5431_86.2 0 0 0 0 344511.2866 344585.7548 1535045.148 247983.4805 960841.1408 481892.1338 1000239.057 2405514.162 1220179.374 577254.9846 133435.6725 2205087.918 569299.7348 410603.8855 0 987169.046 2735627.071 0 348264.6512 466629.1644 335219.8904 0 774470.1124 1651753.816 376928.4588 837588.694 0 0 471259.4554 1691476.139 0 1168242.566 3578898.101 1179378.546 0 0 0 1779168.774 214014.0331 0 111277.5542 977015.7026 0 0 0 0 0 0 0 0 633372.5469 0 0 0 0 672367.0997 0 647484.0637 0 957117.7534 0 0 1491922.601 0 621492.857 763009.8845 0 549860.2716 0 0 678607.7652 621186.3011 0 0 529429.4189 0 6499408.305 0 675587.228 606708.1979 0 714330.4757 0 0 0 0 0 0 0 646472.7253 0 0 0 0 0 0 0 0 210972.5911 0 1437758.793 0 0 0 0 363249.271 0 0 2403240.092 0 0 0 0 0 0 0 0 0 0 0 0 3012847.885 0 0 441301.6341 0 0 0 0 0 2722135.844 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 584354.3372 0 0 0 0 409014.0868 0 0 88903.4704 0 0 0 0 0 0 3344772.979 - - - - - 228.5431 86.2 4 228.6535_169.4 0 1633752.139 1919704.762 1729970.4 1909857.761 1946912.919 654542.8953 1169001.73 1996001.352 1295908.378 2018403.54 1648140.728 1441787.941 1543825.308 1040761.126 1864729.005 2479271.532 969941.4553 1854769.676 1417698.102 1380405.139 2072220.682 1685912.589 1073660.993 2142847.205 1943537.618 2319223.377 1848834.681 1811132.682 1566948.309 2609137.321 1626494.969 445221.6518 2319072.694 1227580.183 1213761.45 2315656.298 1113206.531 941065.6485 1192176.785 1973841.9 1626551.406 1772241.931 1308160.555 2008011.066 1858790.722 1075135.495 2461602.436 2217580.526 2632057.838 859414.7425 1946492.154 1152991.59 1267244.361 1366040.751 1252020.649 1782987.953 2129496.302 2242028.891 1015483.453 1972820.249 2235999.768 2574710.789 1426410.641 1791413.324 2119895.577 1750933.785 2546445.989 1863602.995 2140298.464 2160015.348 2203594.112 1239220.924 1329231.346 1449077.709 1650414.316 2474605.943 2312873.053 1947307.74 2162791.651 1967564.484 2479621.795 2186037.909 2131740.612 1330303.2 2430360.014 2095083.561 110423.621 1508591.028 2447534.506 229583.981 300723.3266 1114578.339 1152657.076 2395095.668 1955246.658 1649706.371 439060.0932 1788231.789 1237457.769 1212100.014 1104000.614 2071661.121 1783555.314 2220614.422 1257766.676 2873247.033 1676505.041 1697912.975 1861336.06 811170.6154 2039324.363 2386070.581 1812609.34 1820269.466 1698410.406 1043262.883 1636911.715 1950603.253 1221463.256 1278905.779 1500581.623 525438.7551 1699035.079 1486912.718 2074726.169 1196994.017 1961656.825 1864160.034 1441077.023 1074177.831 1168324.837 2833784.38 2985384.825 1293920.711 2066704.587 1894308.408 1333554.268 1472221.818 2486759.039 1133541.155 1882772.686 963281.2776 1786610.071 1878660.382 1377820.157 2767173.832 3034691.786 1296038.754 1547218.928 2569933.356 1723266.818 639912.5781 1086499.779 1751087.967 2063009.152 1294959.162 2005480.828 1097777.587 1309577.737 499365.1351 2137012.033 1302609.998 2425096.796 920512.1403 1321061.897 2435681.625 1498171.591 1701397.066 1689680.463 1851614.589 1542561.381 2103012.974 1907932.869 829428.6909 1384141.959 2090957.986 1120348.224 1537482.039 2477760.431 2012067.883 285202.6101 1573123.612 1999903.394 1762128.194 1289218.465 1382282.419 2467597.794 1902888.314 2499289.031 639033.0126 - - - - - 228.6535 169.4 4 228.6535_282.3 542374.1841 310458.6161 443256.2584 220498.6301 454056.869 308786.4447 376333.6604 695746.4846 639842.9148 342244.6234 413988.5781 490154.2136 629875.6952 486627.7615 785889.7145 342163.7805 969425.2076 766402.606 1069704.434 611787.3105 541827.5727 663549.7386 578476.6346 776660.5763 544962.2913 298589.7447 684609.4542 671532.1943 962215.7235 716575.5851 566610.0325 758737.5651 507106.5428 993075.5833 817908.0388 577626.5078 941019.5679 414926.6393 834795.9773 636254.9086 341363.8614 929771.9103 485881.7376 474587.5599 375102.2955 412027.0742 635457.5424 250204.8476 662109.3168 736396.0085 446743.1976 426710.6353 513174.523 541168.1587 737270.8865 666183.9728 698858.1531 751138.5289 651312.8042 447943.211 630068.2775 965720.1986 501639.4199 320298.3692 633276.7494 770901.4923 453701.4479 632429.6397 536252.1106 717732.8816 813069.9796 870327.2126 425581.9759 543853.2504 345578.2662 520006.9371 492765.8581 380522.0678 621642.5239 340010.5412 818431.0239 769019.2216 705679.3193 648341.9448 720812.7053 868226.3103 658014.4611 596836.2702 473483.3922 431476.5939 837252.3247 499589.4848 463732.1404 573949.5459 471760.7015 489618.8984 587838.2782 399224.5028 444595.5699 492864.3163 299846.3308 311292.9933 889507.148 599305.6681 372047.1863 991696.6355 665034.0725 1004424.592 558067.6286 427037.1117 725258.6826 689845.02 286127.2632 796064.9349 424120.0869 517606.5182 454523.6107 491679.4045 562102.8924 779984.6801 500712.3706 476239.9693 514513.6566 965865.213 636620.0259 841169.3105 436532.6424 747751.2793 932580.9371 422467.4286 840951.6736 572331.4793 424297.6509 766204.1214 776604.7451 491327.0401 888925.4012 541411.1543 283873.1671 327846.1765 796043.5167 415113.3754 404551.4241 445199.4258 528538.4522 352064.0918 556145.8028 455618.6689 392563.6421 684343.2506 624721.9078 727080.1627 502806.7652 690935.7416 326397.6461 670116.4699 640071.7355 965587.9341 662017.4711 564422.8642 290554.6784 462735.8558 701161.6198 1001252.08 1189076.945 625371.8931 611133.7225 446387.1314 359464.5084 822042.9366 721584.5219 758615.8388 678983.5297 539900.347 563548.877 719861.6053 508325.9451 648292.2269 634414.7374 523459.3641 660155.2177 419132.5499 698730.2496 293610.5964 446542.0344 665854.7382 482074.8163 513955.987 429816.3033 497904.9194 546597.2456 - - - - - 228.6535 282.3 4 228.8127_59.2 7471559.735 26318331.5 26377341.54 26702419.53 2886023.7 2243761.791 3484460.686 3054749.308 1477167.029 2974605.205 3952927.918 2709589.033 3329748.628 2637884.749 2669334.378 2142975.169 2792646.168 3665036.213 2272605.604 4543944.767 2015107.947 3834074.216 5323807.821 2670659.896 2004547.646 2257693.877 2093418.763 1746504.249 1447199.287 1604406.7 1634980.59 4073585.566 1547423.254 1578871.848 1919366.231 2743653.798 5707619.358 2070788.658 3275625.401 2790682.055 2434821.333 1863244.372 1279593.81 1670327.724 2147666.603 1516023.332 29888327.81 30476786.48 28646974.79 28248253.49 29907138.39 28863711.72 5370635.768 4873331.808 3315908.557 3734354.906 3650619.689 4143380.14 4053537.328 1747936.532 3972562.643 3719089.136 3304751.226 2688326.964 2798108.152 3546352.787 3526513.353 3222807.458 2476803.573 2889170.111 3202784.71 2571343.049 4012689.121 3816989.908 2126871.737 1774472.467 3146723.932 1756262.854 1691464.402 2104346.654 2083114.925 2386862.497 1115244.55 2124345.683 1856355.244 1300032.43 2031127.345 1845929.807 2841429.215 1651736.739 2498011.583 1992769.952 2384365.245 2492327.199 27979276.69 29007482.65 28576892.61 27175757.4 28965063.95 29744060.26 4055444.443 4289979.403 2070698.966 2536828.338 2057124.47 2665963.186 1881414.226 2025364.874 2824630.328 6216389.641 3369256.398 3310660.148 1972810.419 1768168.403 2473671.471 2669454.94 2345612.532 2605252.358 2242548.755 2260533.57 3955821.426 4183862.019 2509612.249 2120023.682 3420413.211 1895402.043 3081090.739 2854722.887 6559630.943 2139892.595 1715106.356 2484934.458 1581611.177 1576801.628 4569249.611 2289968.238 1621481.184 2029243.445 1888156.854 2396298.321 3083806.511 2443571.867 29199852.87 27022763.01 29095798.07 25884918.73 28861089.25 28818249.37 3136350.055 3267154.441 1660553.727 1931081.001 3654115.618 2484798.135 1920271.87 1786079.096 2031883.896 2177273.946 3211535.096 1959668.223 2594178.645 3660058.766 5183253.146 3516678.749 6928630.331 1917624.485 1959906.718 3435958.868 2977187.175 1272644.873 2012408.619 1734644.277 3576403.541 1725176.638 3116211.277 3609544.53 1888950.309 2571832.296 4118934.741 2986863.694 1649808.866 3146038.23 2147935.01 1807081.746 1993023.762 2139306.356 2132137.339 28617383.64 27544444.46 27614614.5 2648316.929 - - - - - 228.8127 59.2 4 228.875_68.9 0 0 0 0 411421.556 381191.9871 413776.278 702711.5962 648398.1609 1286189.435 0 682979.6158 1826886.861 1590409.509 460074.3254 472256.176 677397.4459 1524375.618 1423302.74 3399421.506 0 1973990.159 0 695540.6572 0 0 0 0 639187.7195 0 0 4022792.096 0 309747.9065 0 0 0 334844.9571 0 2371737.153 607750.4266 0 0 1093341.424 0 0 0 0 0 0 0 0 0 0 726658.892 0 703376.4964 0 0 0 0 0 0 684292.2359 0 0 2979529.033 0 738119.4997 0 0 0 0 0 1122303.487 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1501067.208 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2454945.831 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1518474.501 0 0 0 0 0 3079953.119 0 0 0 0 0 2209763.161 0 0 0 0 0 1310017.795 0 0 3503581.895 143093.6546 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 492729.587 425969.3183 0 0 0 0 - - - - - 228.875 68.9 4 228.9523_47.4 0 585223.5915 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 705350.7802 0 0 956709.3301 0 0 0 1219335.882 0 0 0 0 712504.2153 0 954723.388 866556.8692 1923574.052 3375398.121 0 0 625694.6563 714498.7555 854281.953 883258.6749 0 825229.6293 942965.9879 1208623.972 0 0 0 0 0 0 167434.7069 363882.5373 0 217994.2845 0 1793291.405 985983.0982 0 560592.9371 599313.8959 1751776.771 512753.6394 143674.5121 514553.893 890537.0937 0 1565019.194 940714.1884 0 1777442.919 926069.7481 666078.5988 2023232.067 568483.1959 819610.8226 389723.9039 1010699.242 1053832.967 694659.3694 1191604.314 1219626.35 0 746989.7391 0 742411.5748 1800844.665 2013277.693 1707479.057 651628.5011 1076018.004 1689605.738 1584254.979 0 0 3215646.048 0 0 0 528075.999 701144.9265 0 633534.565 0 1350127.126 1209671.327 1162141.336 0 0 0 735442.1361 1908997.029 1122908.741 824521.172 739966.0063 491819.6197 665207.2478 0 380880.5227 706041.7322 710299.4596 813845.2633 970981.9597 1086996.782 458366.6869 847585.5857 1551172.928 2121822.45 1722152.41 1466354.974 1997726.053 1536901.295 1209241.92 2080790.036 562265.8568 1100027.161 1346061.737 751665.1116 2315939.591 2670486.108 2038547.119 0 0 0 0 0 0 748090.6726 824696.2123 336923.3576 0 550464.7989 1052893.01 1139230.981 582563.7289 1019937.136 0 982829.5417 0 875956.6539 930454.4882 0 0 0 2713821.245 0 971376.6971 834827.4103 1524215.157 631693.0634 1189814.059 433889.86 1326382.249 1147974.146 2828525.445 1390098.528 721009.1835 3108487.444 706056.3273 1491366.402 590395.9417 918229.5392 779530.2421 1793431.38 2213248.245 1730973.062 0 0 1321659.382 0 C11000 Dichloran;Dicloran;26-Dichloro-4-nitroaniline;DCNA M+Na Unique NA 228.9523 47.4 4 228.9558_65.7 28607232.21 25009350.39 23931304.81 23828904.25 35540582.56 34214695.87 32153300.92 29106533.31 31426722 33448647.15 30810335.91 34746514.39 29299229.49 31761217.55 29042230.13 32051314.21 30213386.5 31198416.64 33047802.14 32836242.73 31186300.88 36578717.43 29316752.42 35521056.61 33660777.65 35073378.96 31114785.66 29316752.76 32788672.64 31788321.04 30367970.75 33205940.02 31441355.73 32845061.17 32575051.05 32249759.4 31889584.52 34832514.56 29482815.09 30962612.52 34852204.16 34943867.12 34091931.16 34333934 34114570.16 33220048.3 23231094.67 22996076.66 21889075.37 26073361.75 25208324.94 26169524.17 30466903.85 30127923.9 36736574.26 31386827.67 32640325.34 34049129.21 33514580.1 32923179.9 35473154.55 34978649.1 39766337.61 28326496.44 34777956.27 32025197.46 30501047.33 33890819.59 30091940.95 32053029.72 31476468.88 32324250.04 28081862.03 27234799.59 32057130.65 33564147.07 31120826.05 30390156.2 31466371.74 32860116.62 32755940.41 32604405.2 31461944.52 32231132.91 31691604.33 29005901.07 31211002.23 29886614.89 31549923.37 33914001.35 31122512.35 31502586.62 31370326.28 30228511.21 23463607.35 22989308.48 22191732.93 22784311.42 24358245.45 23796767.77 28287940.32 28004580.77 34392587.94 31568100.4 32135493.85 34391723.74 33121544.95 34623207.24 33416787.28 29380385.1 32594028.21 32647203.97 35911502 32311234.8 30471250.32 30714632.55 31673743.41 33611097.18 32194983.3 33079997.19 28365480.05 28690189.54 33386489.7 33587185.06 33471111.26 31269386.46 34014972.66 31640255.96 34098856.45 31610230.25 32990135.36 31317114.64 31558503.05 30847185.8 32365616.5 33161513.54 29754184 31673142.34 34612924.15 32294522.21 31258148.8 30570897.45 22218741.68 20850613.04 22896209.25 24128919.7 26590451.62 26752914.45 28227467.99 27969074.77 32649820.21 30569604.53 30641456.7 31301090.49 31750440.76 31901468.99 33335617.15 34001362.57 31684317.43 30771981.39 33901173.57 34445000.27 33066766.42 34258060.16 33670145.71 32136424.44 31920866.76 27913005.75 27194965.97 31931030.82 32732908.48 34646736.98 29489538.89 32053377.29 32931815.68 34464503.35 34551891.66 31887555.13 26058492.59 32015909.98 33400602.17 31120279.75 34925169.01 32489302.98 31597080.88 31084211.97 30082322.23 25471168.9 25088025.38 24718238.7 30568465.04 C11000 Dichloran;Dicloran;26-Dichloro-4-nitroaniline;DCNA M+Na Unique NA 228.9558 65.7 4 228.9737_57.5 0 5897514.105 4978619.792 4735724.745 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5076295.778 5072844.693 8014007.552 8450050.889 4111259.537 4146922.067 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4206245.215 4211479.761 7317750.823 7498476.747 5024203.721 4918752.375 0 0 0 0 0 0 0 0 0 0 0 0 0 0 587473.3173 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5025720.433 4895599.929 7523238.405 6970210.576 5472916.212 5405612.128 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5526745.908 5580020.875 7246201.889 2264658.072 C03671;C08476 2-Pyrone-46-dicarboxylate;Chelidonic acid;4-Oxo-4H-pyran-26-dicarboxylic acid M+2Na-H;M+2Na-H Multiple NA;NA 228.9737 57.5 4;4 229.0792_72.7 0 1407222.564 0 0 618585.8765 825734.0014 234669.5639 457962.3117 0 497831.0617 382939.1888 442931.8014 373969.4883 380485.627 0 0 0 0 322855.3243 101316.8498 1712919.606 1599715.895 163981.8428 676444.7748 380006.0884 619568.6979 0 1076727.322 171217.7551 0 1032423.538 0 2563869.78 2497435.054 0 2000482.637 559945.7492 0 0 0 0 596409.3092 482078.9155 1041091.549 686980.1924 327557.5964 0 0 848426.8875 539879.3732 0 0 0 0 901182.5692 489264.7736 0 577773.9032 0 665482.3588 0 0 0 534012.2085 837168.2462 0 517362.9164 0 0 477684.6996 0 0 0 0 0 0 532195.0845 0 0 491630.4289 0 0 475466.0264 509808.5377 0 794714.9454 526337.9207 519537.6464 0 476500.6597 451020.921 961789.3302 510827.8161 0 0 0 0 0 0 0 0 0 0 0 204217.0934 0 0 3986854.109 249536.2658 0 0 0 0 107783.2347 0 0 0 0 190812.3257 0 0 0 0 0 0 0 0 0 0 0 152878.5787 178953.373 243711.557 0 0 0 311354.2689 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 505234.8115 2902879.056 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 445921.0695 0 0 0 2063015.419 0 371445.1721 364856.246 0 0 0 0 0 0 0 0 C07409;C09231;C10886;C20280;C20281 Pyrantel;Perlolyrine;Steganacin;(-)-Steganacin;1-Phenylazo-26-dihydroxynaphthalene;6-OH-Sudan I;1-(4-Hydroxyphenylazo)-2-naphthol;4-OH-Sudan I M+Na;M+H-2H2O;M+2H;M+H-2H2O;M+H-2H2O Multiple NA;InChIKey=KFUCYPGCMLPUMT-UHFFFAOYSA-N;NA;NA;NA 229.0792 72.7 4;4;4;4;4 229.086_12.7 0 651274.7377 0 0 464705.1688 0 55579.83987 267050.8812 0 118084.2696 150624.7184 125832.4868 2431342.926 566628.1807 353575.7755 304672.6522 667750.6992 289751.5534 160455.1893 123819.8236 102298.9536 115782.9271 0 78840.06841 140617.0344 58676.01136 0 343424.4599 416012.6377 363346.7708 177310.2573 0 0 114830.1033 219160.6642 0 169038.4928 0 0 180748.5148 128985.3017 413845.6211 361635.734 354730.0881 224874.5723 157004.9962 149062.5729 0 470841.4753 286385.0155 239004.6981 165404.6039 221697.6753 214957.8563 320703.922 421870.96 405980.0802 331007.9488 252614.8073 313795.6464 275494.4022 280612.0248 267286.7568 296344.5514 262833.3429 190816.6827 195391.0472 204123.5895 217479.2651 0 210502.0136 231230.7264 213577.7555 215029.7466 194227.0062 0 286122.3242 313062.0732 263629.5773 226225.7968 299719.1241 272816.5832 295321.7652 220631.172 0 4560221.731 246009.3456 216044.178 191797.7919 223252.8388 217301.6765 241425.3633 198545.0913 241966.2897 362395.6713 173066.7569 154445.8891 313883.0669 126985.0023 0 0 0 91238.02769 1571863.999 182418.6309 0 198729.2474 291533.8172 395968.2744 0 792716.7284 828763.2697 906753.0855 569123.7183 929031.3852 604303.7499 431350.6448 124137.1482 266634.3091 0 0 0 0 240318.4288 0 173342.9435 297443.6893 0 0 814162.0226 542481.9936 278522.3757 0 119649.5607 0 175999.6268 163928.2727 0 0 239590.5344 470904.6124 759284.826 1242981.19 575615.6433 642401.2717 440330.1211 0 0 0 0 0 128780.6763 0 0 0 363505.5245 916523.9445 0 625708.373 239749.9071 145701.8816 88636.40385 431524.6735 110527.6942 738475.4472 0 128581.408 0 183344.7826 1093179.777 828197.1351 558026.8732 387985.643 157935.8521 168096.3245 113123.1646 0 55680.7376 0 139401.6801 0 56499.39846 610493.6799 633376.8839 747479.0561 451013.1195 139024.7308 0 0 0 0 C03582;C09312;C09314;C09317;C09925;C14285;C14393;C15196;C19538 Resveratrol;345-Trihydroxystilbene;trans-Resveratrol;Seselin;Trioxsalen;Trioxysalen;485-Trimethylpsoralen;Xanthyletin;56-Dehydrokawain;2-Hydroxy-4-methoxybenzophenone;Oxybenzone;Benzylparaben;Benzyl parahydroxybenzoate;Benzyl 4-hydroxybenzoate;34-Dihydro-89-dihydroxy-1(2H)-anthracenone;446-Trimethylangelicin M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=LUKBXSAWLPMMSZ-OWOJBTEDSA-N;InChIKey=QUVCQYQEIOLHFZ-UHFFFAOYSA-N;InChIKey=FMHHVULEAZTJMA-UHFFFAOYSA-N;NA;InChIKey=DKKJNZYHGRUXBS-BQYQJAHWSA-N;InChIKey=DXGLGDHPHMLXJC-UHFFFAOYSA-N;NA;NA;NA 229.086 12.7 3;3;3;3;3;3;3;3;3 229.0946_29.1 0 0 0 0 0 0 0 531032.1794 7475906.049 0 0 0 0 0 0 2170933.188 0 0 0 0 0 2588837.668 0 0 0 0 0 0 0 0 4225154.096 0 1514312.393 0 0 0 0 0 0 0 694987.5806 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2099488.048 0 0 0 0 0 0 8694875.905 1116286.601 0 0 0 0 0 0 0 0 0 3017076.024 2347776.623 1109057.177 2980709.74 0 0 0 0 0 0 0 0 0 0 0 0 2138468.757 0 2584583.739 643506.3565 866865.1804 1605868.684 0 15586686.8 0 0 3771028.403 0 4379572.625 1533469.476 0 0 6571988.127 0 0 0 0 0 0 1113150.125 0 2947468.082 0 0 1631015.137 2019880.591 4427334.449 2832350.38 0 1866057.885 0 2452731.792 0 1003905.274 0 0 0 0 0 0 0 0 0 0 0 0 1968857.551 0 0 1273530.999 0 0 0 3182809.41 0 3787145.128 0 0 0 0 0 0 0 6316133.911 0 3403307.195 5304937.006 0 0 0 0 5862095.429 0 992443.8152 0 0 878867.7376 0 936082.8576 0 0 0 0 0 0 C18564 Glyphosate-isopropylammonium M+H Unique NA 229.0946 29.1 3 229.1183_53 2820478.732 865167.3035 477819.2768 2445114.253 0 0 0 0 9881684.493 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3482389.051 0 0 0 0 0 376824.6507 0 725696.5791 1676272.782 2357415.708 1376834.546 0 43964.33003 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1664670.041 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 867694.1716 404156.083 3607263.479 1464194.874 1074762.737 0 0 637796.6701 0 0 0 0 0 904084.2747 0 0 0 0 0 0 0 0 0 0 0 0 662201.5816 0 0 0 0 1095616.125 0 0 0 16799591.39 0 0 0 0 0 0 0 0 0 0 0 0 868605.2615 0 1427677.522 2435939.613 0 1302841.298 0 356383.6563 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 777302.7242 0 0 0 0 0 1930974.31 0 6530975.797 C13733 (S)-ATPA M+H Unique NA 229.1183 53 3 229.1294_45.5 950164.6799 2599354.376 1620421.12 2363080.052 3689666.287 4952125.102 2580262.541 2708810.997 14037331.05 3399841.536 2706238.665 3334787.16 2892297.042 2527267.215 2735510.65 2092745.167 1609205.433 2484171.513 3947075.853 2366412.749 3977904.267 1298143.7 1741285.602 1676100.928 6711386.613 6160637.836 3777060.413 3564376.455 2369221.58 9802265.978 2565673.699 3845841.947 4258582.918 1888672.735 0 1982253.01 3270257.543 3014474.612 1755260.142 3012243.195 1190941.104 2607224.277 2038439.431 2242390.491 5501602.14 5767962.956 1467883.374 2186472.399 2519264.34 811730.2915 386440.1873 444593.7263 4011966.592 4749969.384 2564344.365 1359213.792 2360264.675 928286.764 0 3918056.968 2799143.322 2830241.443 3846532.674 3210867.831 2227961.705 3306687.316 3625548.274 3111197.019 10744879.6 4027119.479 385419.2282 5084247.344 4406250.366 3910590.717 6675005.62 3890825.762 1631552.265 2915328.3 7384615.096 5995910.179 4446410.69 2030626.061 2565163.124 8651956.2 1378511.999 3356019.387 5218653.283 2464876.186 691762.8282 3815870.56 561547.2385 2730848.601 6821104.096 5707393.964 453951.4361 282771.2675 769697.992 1719899.586 1736986.5 1785665.619 3346074.242 3895113.399 4748193.336 4926643.087 4282514.01 1783207.719 5640258.377 3010322.068 2194800.971 17449564.58 2448214.816 4030447.237 3420336.536 2132335.158 2046075.068 2795995.45 2216643.7 2948840.962 1923363.233 2255196.579 3821733.688 3470680.03 2155656.681 2577618.283 3675334.765 4697463.744 2073562.063 2892253.259 4828042.433 2826510.424 3103877.466 2377047.962 3401112.758 2263510.458 4721775.84 2064829.824 2618483.476 1717553.409 1710620.199 1998178.008 4770569.615 5674119.967 1484628.021 1882954.797 1964756.643 1658513.582 1126458.153 755529.9925 4546754.529 5003276.966 2410785.494 1695724.666 2149722.55 1958807.651 2114504.062 2152403.298 0 0 2552442.415 5836693.374 3423139.77 2164904.801 0 0 0 5590395.997 1028731.151 5038340.758 4942152.241 3211714.561 1869515.62 0 0 3264899.843 623394.9133 5410879.762 2051455.856 986500.4024 0 1845680.326 3122654.575 2084657.047 1193196.628 10970441.21 6520868.721 7233491.825 6184076.172 0 579564.3001 1874319.956 2329606.315 C06656 Deoxyguanidinoproclavaminic acid;Deoxyguanidinoproclavaminate;Deoxyamidinoproclavaminate M+H Unique NA 229.1294 45.5 3 229.1416_92.5 1091955.126 519341.6491 1241361.263 1939291.442 681695.9797 615762.9085 1038708.47 1346735.963 0 683776.5325 821095.5805 839601.2202 1084360.709 2105217.379 1745673.416 2279234.939 1793421.59 1626571.168 1038864.284 1277830.186 1300643.344 955959.7812 867725.9984 385263.3527 836249.6616 667962.1664 245019.738 2995821.872 2402106.052 1620162.872 1386242.539 1556884.329 0 1508776.103 1192269.873 1761067.484 947635.8609 976571.0407 1289139.916 1368033.144 1657254.48 2403837.378 2197349.349 1152122.24 635551.233 605092.0996 407472.3422 1863717.726 2018451.434 866762.4421 688939.6813 648447.0497 1372602.352 1352794.439 2427920.43 2093181.678 2076216.835 1106357.598 1364175.109 876328.4573 1159751.721 653711.5614 1089176.07 1440081.015 1582065.516 888019.0611 1536075.587 1133689.453 3306836.612 1514364.131 669598.0095 566343.1408 1488946.552 1483972.183 818091.7883 1098799.778 1155383.803 1868388.874 2134831.194 1458705.211 166491.8214 1537610.497 1159953.312 1401967.561 1382537.672 0 1315083.831 1000280.119 1476939.976 836887.051 636976.8209 998692.5475 1301757.019 2142911.943 1575258.38 568984.9563 1624140.856 727837.579 1288600.529 930063.1141 1267772.16 1381075.984 1053222.626 1584657.571 712105.0077 0 914695.0496 1643918.527 1836292.122 0 1671793.041 1831251.75 1790924.832 1452158.756 2020958.015 1106711.633 1472264.225 1294450.389 1949587.464 0 0 0 843393.7315 1735012.881 619544.7375 606383.4382 1542566.306 2191292.163 0 1366217.992 1439501.612 1786137.327 712149.1903 1518746.93 52423.62947 1360496.34 1764021.547 1691756.101 1456116.653 1716522.642 1715418.273 2507251.317 2103898.501 1688174.94 1723861.891 1443590.72 974296.4437 882646.9499 1029741.617 1332635.006 1091030.042 1257294.078 1444084.649 1466698.935 1165656.644 1575225.03 1403779.985 0 2001570.568 960733.1506 934832.8222 786809.7225 1783448.898 1069505.161 386804.7841 0 1263811.107 1439696.443 0 2174451.957 1908672.095 2154588.187 1745394.879 1796927.073 1452621.264 749805.9575 1012714.18 1187214.034 562715.8126 971178.3649 834705.0904 1808570.231 2310680.189 2522850.769 2241549.027 1512535.567 1196883.923 0 1485594.073 0 482028.1835 C16308 Traumatic acid;(2E)-Dodecenedioic acid;Dodec-2-enedioic acid M+H Unique InChIKey=MAZWDMBCPDUFDJ-VQHVLOKHSA-N 229.1416 92.5 3 229.1427_247.7 951868.4015 704602.736 743193.8453 430266.1569 797117.5772 728405.5032 646258.5371 845575.5169 0 1243132.956 986045.3376 486314.4713 1124549.017 863991.849 459299.3813 1043253.087 711935.3368 855366.2739 310414.1451 843149.3772 1116555.289 460556.0976 797185.7149 952718.6176 784021.1844 657377.5686 756585.5015 568421.7589 850477.5997 530667.4571 327057.529 939259.9183 0 677745.813 1034997.754 753895.4308 584980.3127 828325.7349 683762.727 665254.8605 972072.7324 522704.651 195057.8528 779747.6649 884647.1474 669285.7934 934286.4141 649099.7968 722124.2478 1265308.141 1197538.7 1123183.464 403065.9944 775088.1158 851494.3412 754349.6217 575067.5174 1294683.419 1245467.664 675119.8642 735628.4129 1134500.619 873295.0387 891454.9449 840026.6831 855983.7605 663771.3411 528677.6301 0 870037.0144 991848.6785 725399.4915 363532.2076 1107438.628 1193718.372 675212.3023 1042760.021 641251.4956 0 0 659764.1348 366075.0884 480391.5947 856488.3321 868349.7696 779518.1345 455805.4083 703700.576 482908.6128 770495.9134 611104.3426 662730.4953 325174.0859 742067.7078 828598.2361 723596.7826 779357.6193 573057.1226 989426.113 794549.2847 726115.3877 596237.9369 657063.0945 685563.3949 597186.0835 503212.1496 1263833.99 802063.5749 1105078.442 0 1110872.915 923752.9851 215235.7283 635902.9833 280158.7425 507836.3281 738154.1093 1085109.999 715451.9354 0 612983.7771 519367.91 864753.4208 1132519.156 1025632.343 728687.2582 337737.7311 655791.0434 287198.2287 581482.6566 526775.1455 744180.2295 643434.0807 698556.8398 0 249924.3751 727324.4116 857082.7503 952590.8915 801743.1416 696924.895 302196.6657 824909.3409 512949.7431 936835.5814 1189930.059 236956.8923 725546.3255 508283.9509 462146.795 883160.4103 779438.0696 573549.8467 979419.6838 695759.9587 783092.4729 871489.4905 734252.5026 167939.4194 917401.2369 990815.453 622933.8219 1087020.368 784200.0014 751348.3601 0 486166.9617 1192555.219 813571.8582 575812.3362 439541.2089 556765.8686 714175.112 792593.6695 707322.5812 522281.583 355286.352 661076.2886 0 725616.4249 737647.0763 905003.7179 550896.8281 1120712.153 576357.1806 647712.4893 438823.4246 545172.8136 1142862.722 0 275951.8851 C16308 Traumatic acid;(2E)-Dodecenedioic acid;Dodec-2-enedioic acid M+H Unique InChIKey=MAZWDMBCPDUFDJ-VQHVLOKHSA-N 229.1427 247.7 3 229.1548_61.3 88864257.32 76679716.06 92839553.01 96047626.46 55277223.17 61139175.59 22541305.84 29835182.09 2209888278 20431662.79 23060481.54 44499239.78 74581261.13 47658932.66 26984017.56 38806846.52 57374081.37 21237614.99 63755292.85 30559735.88 42991859.98 16660637.09 36861772.53 34330333.53 56637239.33 56887533.04 160783348.8 101460153.1 27986152.16 32059007.22 41668063.65 49086324.03 175959754.5 82950038.47 174100464.7 108522060.4 55061097.9 31394548.05 47589608.34 203782875 22490929.01 35722853.93 23513606.19 56598319.89 54673330.54 63417704.9 113880731.2 113668600.1 107710612.1 190415532 149588950.2 146375172.8 51393648.79 44051857.22 30624990.98 0 39953857.22 0 67426666.38 115160736.2 0 0 33459870.32 0 0 0 105123143.5 24885980.71 664443123.8 64187092.68 22491984.24 16517815.79 50569668.89 46262561.03 52803562.95 1849738601 192616053.2 25960803.36 0 111880327.5 72370658.12 50078117.79 20152719.01 59060126.48 135156469.5 301151392.2 26148589.6 16592331.46 0 0 0 0 142344509.5 136978211.7 161565700.8 170586410.6 213629874.2 86532373.66 88636814.1 87877286.66 48426034.55 48393695.41 193770653.5 322298018.9 136999334.4 58835970.81 86797129.36 41081322.33 44784510.56 2209593556 49059901.18 48292104.7 59078111.87 32295371.14 44894503.13 27800314.96 34830713.45 36477286.42 62811105.91 92836131.17 47085129.38 47242035.36 41360851.07 45353113.51 133675273 122205827.4 28748995.74 307023008.1 140337531.1 66679030.86 55333460.58 96014323.72 136388281.9 59823763.07 196257014.5 30917441.81 35924306.86 31183523.33 44118469.79 39587729.77 69710860.54 72637074.22 87443249.06 84208677.18 91353703.38 148534387.5 171356575.2 179995418.4 27588178.6 25539232.29 210933967.4 0 278897972.8 0 107653864.5 0 23554594.16 11318677.58 25681865.86 38273302.36 192799492.4 23867477.04 29010303.6 52592654.39 0 267674593.7 0 29126363.92 28520606.84 0 50493449.38 16330746.72 12434106.3 147226253.2 26344499.98 6767371.173 0 28657262.01 154171108.9 0 68512362.68 12261039.1 115879913.6 1869314075 27896563.47 113556262.6 110978941.2 174921248.3 180961367.8 163133738.1 339973131.8 C02278 Dodecylaldehyde;Dodecyl aldehyde;Dodecanal;Lauraldehyde M+2Na-H Unique InChIKey=HFJRKMMYBMWEAD-UHFFFAOYSA-N 229.1548 61.3 4 229.1912_30.3 0 0 0 0 0 437127.0331 0 0 10136088.8 0 0 0 1694419.523 0 0 0 0 0 0 0 0 0 0 0 307594.033 440388.232 6865024.923 0 0 0 0 0 0 0 0 0 0 0 0 2200839.031 0 0 0 0 1020502.248 1092885.346 0 0 0 0 0 0 972112.5929 899259.3094 0 0 0 0 0 0 0 0 0 2844126.058 0 0 2050823.325 0 0 0 0 0 844583.2415 986962.4045 0 0 0 0 0 0 0 0 0 0 0 10610973.62 0 0 0 0 0 0 1502180.773 960792.2863 0 0 0 0 0 0 1122548.544 998930.9335 0 0 3827015.642 0 1813876.492 0 0 11329012.86 0 0 0 0 0 0 0 0 0 0 904957.3043 1104389.442 0 0 0 0 0 0 0 0 0 0 0 0 8607654.401 0 1721512.128 0 0 0 1129772.332 1668473.952 0 0 0 0 0 0 779075.2697 1723582.269 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6941466.507 0 0 1109245.116 895337.8851 0 0 0 0 0 0 0 0 0 0 0 5678035.171 0 0 0 0 789230.444 1189391.031 0 0 0 0 C10592;C12889;C13834;C14218;C14271;C14273 Elaeokanine C;n-Decanohydroxamic acid;Decanohydroxamic acid;Tridecane;Octane-18-diol;18-Octanediol;Ethohexadiol;2-Ethyl-13-hexanediol;12-Octanediol;12-Dihydroxyoctane M+NH4;M+ACN+H;M+2Na-H;M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple NA;NA;InChIKey=IIYFAKIEWZDVMP-UHFFFAOYSA-N;NA;NA;NA 229.1912 30.3 4;4;4;4;4;4 229.2163_14.8 55317.6525 0 27586.19447 0 0 1960730.796 32587.46071 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38019.88456 0 0 0 7335723.968 0 0 0 0 0 0 0 0 0 21535.39983 5748017.39 0 0 0 0 0 0 0 0 0 0 0 319076.1325 0 0 306364.5895 209635.1245 268226.973 489781.2511 740602.6994 0 0 634650.2706 0 0 0 863995.7835 539257.6835 613328.9351 540259.2216 516641.2942 372460.132 0 0 0 187524.3588 427858.4107 203119.5251 3583953.803 501006.5444 724259.9271 0 0 0 0 516379.1466 0 0 0 0 243008.5263 0 0 0 637347.9259 0 3127387.591 0 29443.40072 0 138664.0904 193035.7149 172213.7707 149844.7067 218470.9564 0 1541205.317 822147.666 134880.26 371451.5643 203213.1616 0 0 137661.3558 0 210059.9064 0 0 174741.0014 211849.3619 148808.5802 160268.4047 177138.3627 189363.372 308872.8303 173455.6868 181630.2746 116221.8254 214293.0585 173262.0793 784175.5768 174714.2444 172110.3321 0 137584.1303 0 186889.0027 0 196517.8222 190649.3392 175854.3534 190203.8244 183129.9714 546000.158 351759.0698 154140.0743 164003.942 140632.9048 0 113045.3899 187058.0791 144154.8846 1322397.037 188922.5967 56786.45428 52877.24666 152359.9112 134341.0292 87496.20431 99233.26671 240589.3933 159977.2229 176298.6264 55909.80677 193162.5992 66626.57625 0 0 0 123977.2171 0 49284.87981 234297.7237 92458.94851 201810.0537 132723.1713 150180.1945 74551.69951 256815.9908 33996.08169 118393.9246 0 118414.4454 0 149686.4647 174867.918 3654114.408 253178.8887 135573.9174 162775.8461 213987.0815 67048.48338 227567.7304 121298.8455 C06424 Tetradecanoic acid;Tetradecanoate;Myristic acid M+H Unique InChIKey=TUNFSRHWOTWDNC-UHFFFAOYSA-N 229.2163 14.8 3 229.2356_109.9 560057.2684 412558.818 488745.152 219067.8662 658614.8551 746580.9004 549409.7137 469916.4788 0 515547.2713 443675.5498 417760.1322 451719.0127 684293.2729 573895.7342 869658.8554 530566.773 629873.406 517166.9023 447299.7715 355160.9966 448418.7172 455751.9732 545104.6128 170812.109 756414.9407 500332.2513 1062745.824 736798.9102 1135749.702 700088.2423 636757.7626 539339.4662 646218.9972 420348.5034 906812.8742 383165.289 479224.2051 392266.9284 610278.2485 720530.9979 695784.1983 1012002.229 647230.1436 372568.4633 1157635.33 484030.2554 755359.4062 339887.3211 607006.504 492541.579 925402.39 736995.938 429162.5966 1077363.172 976105.6585 790482.7778 765656.8558 554202.8631 268311.147 779770.3836 358440.5671 744568.5068 674058.6612 608853.8244 727575.2232 393457.5055 557661.79 639731.9395 732407.9785 357077.0589 393850.0869 441361.5161 320849.9709 525804.4919 595172.9205 838068.9254 866383.9092 640267.7656 695192.832 739020.7663 195709.1853 683300.6296 428656.4927 543996.16 0 473494.9834 120314.9833 427626.5342 496207.736 297240.8035 448087.8263 744351.782 590564.7333 1108721.796 651862.7455 585760.4619 636987.4416 271640.2234 647560.2416 420508.4653 358518.4125 603981.099 686459.4427 732402.7311 582731.7133 739398.8853 777215.2142 517294.2257 0 459218.0179 991285.446 947910.5403 579188.8291 588992.6149 688509.7306 434758.7791 391814.438 399197.3918 376535.8541 491299.0425 551172.9515 467066.5483 563741.8541 760830.4169 555099.7176 305840.7264 566520.1005 918555.8692 824213.4485 726539.4661 462958.4699 427240.9873 477089.5761 0 530805.5356 443439.2622 381796.4119 416073.608 518978.5545 515388.9877 760053.0664 890262.813 609453.3962 865340.9152 585934.4917 569513.053 760459.0689 542595.8498 495503.7724 960023.1783 467681.5755 543254.258 448403.4331 311805.9669 548667.6956 721253.2732 931881.9459 566059.9052 573496.2322 345455.9664 1137924.958 347887.1833 382567.6934 85648.13854 254826.3264 413111.8617 470908.7928 513404.723 542672.1133 813090.1009 647278.9467 567814.6013 741520.6168 564781.5382 575940.7952 357689.2678 862335.0334 456586.6658 505521.619 511876.9109 818545.1657 587643.112 599708.3158 737183.4479 583963.0802 678939.1043 716966.3111 402624.3591 584834.0729 780991.5871 - - - - - 229.2356 109.9 4 229.5736_106.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1555992.394 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1669803.687 3252333.713 0 0 0 0 0 0 0 0 6271915.265 0 2961123.356 0 0 0 0 0 943169.3291 0 2124502.67 1429204.148 0 0 0 0 2883757.633 0 0 0 2009700.52 0 1654142.974 1708174.025 0 1086215.024 2574899.855 4881843.446 2471156.279 2311007.459 1657718.498 0 2254187.655 2048934.495 0 1657921.685 1354159.064 1526432.569 1427906.383 1515041.635 0 0 0 0 0 0 0 0 1379994.798 0 0 0 1063344.658 2294462.349 0 1890149.66 2022338.469 1320506.238 2993609.63 4631187.219 3173851.679 2185378.166 1305784.902 2088865.964 1843794.437 0 0 3787895.243 3058590.448 1368168.248 0 2583425.258 4043285.283 4902487.315 3056715.868 1097292.657 3180091.516 1895693.439 3133939.69 1918199.143 796178.5147 2264422.366 1516153.875 1353843.51 1176649.197 0 0 0 0 - - - - - 229.5736 106.3 4 229.9375_157.8 0 0 513345.5079 793487.2241 1716729.915 1463838.794 616703.2672 3301132.336 2553804.911 2346112.177 2179850.308 2136981.806 2862698.544 1814193.186 3778835.422 1701859.988 2969258.777 1117435.993 1369540.955 3649903.688 2509324.936 2535391.825 2084065.932 2564380.125 2153099.775 2172650.591 2637394.966 2369965.342 2286065.145 3503573.124 3333623.342 2309736.026 2808841.683 2798707.557 2913955.345 2985552.857 2013049.712 2194102.226 3727788.199 2484299.762 3533683.071 2508029.78 2327100.088 1505760.137 2238417.626 2577678.384 890632.7173 1010111.371 966087.4298 0 0 0 1958430.741 2645112.424 3648874.481 1764092.877 2069369.344 3256480.153 3475953.992 3502745.289 3016995.533 2902687.741 2376345.508 0 2567436.869 2729615.854 2825858.305 2051312.954 2664045.512 2604754.875 2886744.599 3235963.714 2126014.599 1916665.48 2805601.408 3442546.258 2584876.476 1971350.004 2489579.709 2699829.019 2116030.091 2338742.602 2975678.13 3197780.943 2669753.182 2958810.744 3112078.626 3054960.156 3226499.781 3508670.735 2835226.776 2967548.447 0 2103709.339 0 0 0 476408.718 405096.4539 345281.4427 2031945.863 2054838.913 3342345.773 2657411.581 3222032.821 2246527.856 3020327.256 3215906.11 3235857.552 2167999.491 2492037.311 2663970.117 1820406.617 2789727.801 2320074.702 2630816.951 2732206.343 2806119.384 2364369.706 2128463.119 1421863.186 1952471.415 2266477.713 3254399.381 4026821.19 2919940.699 3125864.322 2763540.9 3440502.504 3723724.648 2912331.453 2804354.356 1251976.316 2162696.798 3208507.704 2903272.646 2897097.744 2695929.265 2067446.481 3011257.035 2428612.981 2271642.171 284380.2117 264697.3128 426220.9878 486318.6021 512560.8227 545284.6481 1942785.849 1571510.435 3047750.381 1970239.023 1155087.821 2002178.08 3086139.038 3540345.812 2712191.885 1843852.138 2731699.076 3249357.453 2989547.222 3377155.157 1863490.94 2531812.746 2515537.05 2032188.037 2909955.78 1037665.844 1948580.659 2113197.483 1397169.734 2548215.808 2383221.458 2847430.355 3126814.398 4275628.634 3008892.103 3130265.68 4215318.064 3124829.454 3216825.329 3251579.493 2791107.309 2061109.182 1704388.721 2563721.431 2743972.551 876925.1809 534837.0732 0 0 - - - - - 229.9375 157.8 4 229.9804_71.4 1083923.156 12487745.75 5826672.068 6096434.968 0 0 2298262.89 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 978748.557 0 1013657.114 0 0 0 0 0 0 0 0 5905603.576 5960714.477 14353125.49 12703751.78 4470134.174 4499165.343 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3964511.823 3981809.545 11453713.35 11575360.06 4753451.268 4648382.542 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 637193.5579 0 0 3697512.024 3700803.962 11395604.33 10128192.06 4484031.369 4313470.153 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4159177.045 4037064.212 11222718.61 0 C01005;C02532;C14843;C14845 O-Phospho-L-serine;L-O-Phosphoserine;3-Phosphoserine;Dexfosfoserine;O-Phospho-D-serine;D-O-Phosphoserine;4-Bromocatechol;4-Bromophenol-23-epoxide M+2Na-H;M+2Na-H;M+ACN+H;M+ACN+H Multiple InChIKey=BZQFBWGGLXLEPQ-REOHCLBHSA-N;NA;NA;NA 229.9804 71.4 4;4;4;4 230.03_103.7 0 1182285.612 1771454.781 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1185406.677 0 0 0 0 0 0 0 0 0 1714361.833 0 0 0 0 0 0 0 0 0 0 0 0 0 1771263.151 2911094.202 2278125.6 890410.5306 1017411.623 1140910.289 0 0 0 0 957373.5086 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 993429.0858 1105726.306 917039.0564 849043.4131 1701971.576 1770332.358 493497.6606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1285476.558 1683606.373 1197585.172 640637.513 1003405.111 1363309.058 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 772180.0083 0 0 0 0 0 0 0 1190954.767 0 0 0 0 0 0 0 0 0 0 0 0 0 855251.7034 964581.0775 790181.1298 0 C20183 N7-Methylguanosine 5-diphosphate;N7-Methyl-GDP M+2H Unique InChIKey=SBASPRRECYVBRF-YPLCUDRINA-O 230.03 103.7 4 230.035_113.5 0 0 0 0 0 497464.106 0 0 157551.6364 957661.1454 423276.7008 0 0 317859.1521 0 0 288580.7434 0 0 177203.8541 224646.1372 691313.352 205370.7795 0 304914.0273 332786.1486 203938.5326 191363.4049 361796.9061 0 410867.7734 300730.076 0 297734.2929 141553.4386 0 93875.72983 388257.0707 235219.6999 236510.5124 448840.2191 0 574825.1316 620359.8409 480825.8729 267317.2479 0 0 0 0 0 0 0 222621.8025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399839.5049 754234.7379 0 456875.5532 1405184.639 0 0 0 598085.4774 0 0 0 0 0 0 0 168335.2076 0 328844.0312 0 268174.924 481014.8249 0 0 0 0 0 0 687824.6425 588530.7929 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395941.4086 132131.9535 0 407226.9634 773706.2078 232223.4364 0 0 0 804498.9277 174839.1347 0 326649.493 0 0 0 0 0 0 335053.3493 119614.9217 302743.8444 0 184135.7856 226636.6672 0 0 0 0 0 0 164092.6427 383471.7862 311106.6773 0 137584.2751 0 140151.5346 0 0 0 0 0 0 0 0 0 0 892301.2792 0 406323.021 565366.8083 0 0 0 268176.628 85938.90734 0 0 0 0 0 0 0 0 462188.3954 533663.9779 167617.9684 648233.8529 273338.7693 0 0 0 217107.0856 C11290;C19189 3-Chlorosalicylanilide;2-Amino-5-(5-nitro-2-furyl)-134-thiadiazole;Triafur M+H-H2O;M+NH4 Multiple NA;NA 230.035 113.5 4;4 230.0514_62.5 7501532.487 4419170.327 5108843.15 5672721.431 15751219.85 14992384.77 7834942.916 8566399.8 9508922.064 10033183.52 9756542.895 8181160.908 8741443.262 10716155.24 9090406.84 10289369.38 10218837.26 9498766.627 8780026.642 8575144.371 9531777.084 13561379.51 10691107.26 10505560.99 15669828.13 14868473 9407052.916 8825777.173 10753804.74 10364611.6 10281646.03 10220242.01 10683064.56 11439982.49 11343342.71 9476135.207 9958787.049 12133850.73 9479999.046 10989763.51 11419159.98 14381834.56 12720901.09 11822441.41 15434182.6 16403683.23 5751715.696 5827180.503 4678330.722 4292182.64 13409325.39 13755535.01 13073234.18 13565149.14 9266115.12 7210222.213 8794269.247 8669280.137 9503834.052 7269968.057 8046024.939 10365600.3 13963342.65 10902198.15 9168188.635 7848687.228 6755603.393 9243625.627 7109149.065 8635527.658 10302325.94 11473139.26 11996987.5 11386478.13 8820339.833 10937195.65 10241609.38 7485594.5 8770771.135 8405427.136 8906916.162 10182252.02 9338693.965 10315775.77 10357085.07 8164633.079 8023935.766 9898416.618 11182803.03 13713298.58 11314148.48 11785743.74 18401022.16 17889321.88 11681726.69 11106619.88 3874954.242 3275970.943 6616463.316 6583206.221 11181999.47 11552676.47 8630757.319 8461055.451 9553806.166 10622255.22 8538561.298 11449546.56 10443661.96 7744400.319 11155803.54 6183521.454 13354045.35 9452689.192 8210076.674 10279573.92 8750451.961 9144790.694 10326681.98 9259947.612 10130052.01 10357908.22 10994571.68 11236074.66 8991672.816 11194604.61 9798298.768 13189239.02 12325338.67 9677628.334 12826474.49 10398668.93 12209066.25 10740468.04 13333772.7 10542506.71 10380472.8 12952338.7 13623209.07 17579953.42 14978380.27 14917316.01 5763521.491 6084865.232 2865116.289 4363115.098 4380383.972 4397656.448 8971929.068 9651609.635 12597307.28 7902676.84 8345332.217 8417652.249 11345279.87 12144236.95 11163976.67 11182461.68 8455906.877 9027981.364 13844240.42 13459546.53 11083511.21 11015874.66 9446389.933 11854359.26 11139213.08 8926285.419 8843107.217 14402041.94 12853828.83 11360682.8 8547855.994 9749778.176 14683005.78 14102756.44 13489525.41 10320934.4 13834609.95 11635681.25 12109121.46 11783305.81 12459285.72 10764573.2 12289208.53 11887704.29 12070936.8 4518442.473 4695658.248 4690017.465 7154874.472 C18463 Flonicamid M+H Unique NA 230.0514 62.5 3 230.0969_105.3 0 743567.553 0 0 0 775195.6156 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1056140.997 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 680593.2604 0 0 0 1675641.227 0 0 0 0 0 0 0 2352805.825 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14389.92169 0 0 0 0 0 0 0 0 0 0 0 0 0 1672165.369 0 864819.8142 1119495.202 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2708323.748 0 0 0 0 0 0 0 0 0 0 0 2396609.329 2351555.596 0 0 4537493.417 4930119.294 3418297.478 363543.1632 2418306.412 0 0 0 0 336999.5663 1019530.876 1250329.909 1905148.53 1822321.304 0 0 0 0 0 0 0 0 591917.4409 0 12868499.96 0 606329.8993 1219224.695 0 1263011.871 0 631638.4531 1964825.698 1845335.261 1466134.511 1147459.449 1428899 1521951.754 147236.4184 0 0 1732755.661 1693429.608 724653.1758 0 1478599.576 2045847.322 1870967.672 1724317.193 0 0 1437700.065 1950346.153 1148801.057 373009.5529 330108.318 1455664.083 2332285.395 985990.5685 0 0 0 0 C19337;C19338 Benzaacridine;Benzcacridine;12-Azabenzaanthracene M+H;M+H Multiple NA;NA 230.0969 105.3 3;3 230.1388_31.9 0 0 5722402.801 5697789.223 3233045.487 2985440.296 0 788372.2469 6880713.713 0 354353.4161 3750183.63 1851662.191 1349825.271 778370.4008 0 1353599.617 0 1016786.045 0 1276612.3 0 2353432.69 922659.42 3140673.51 2473312.602 2175885.887 3214602.639 746856.5972 0 1090748.195 1425502.443 1622615.927 1503387.784 0 3346050.575 1652527.103 0 0 2612341.235 609146.9979 1671779.203 0 0 2536688.446 3213524.145 4773248.255 4496725.417 0 6638929.416 3228567.613 2705281.773 2506141.553 2422392.864 1323235.111 282114.2905 2976353.296 210452.058 220540.4006 3388823.881 187086.7696 368482.2194 2006278.924 238076.8962 391713.588 1407834.972 3096742.166 0 0 1454564.727 1124552.109 2801054.479 2126871.549 2336913.077 1306349.318 6807552.789 2098332.688 2224001.116 2192884.507 1200013.183 1530707.107 212794.4201 1367130.37 627349.387 224836.7167 4421618.266 193102.6802 213960.2608 534820.3309 197783.9128 1402126.132 204428.9584 2649571.593 2872733.143 1849495.119 1854907.775 3882750.911 4329646.939 1840375.157 1525307.885 1535832.763 1452034.294 1268174.225 1886448.293 2304780.348 871312.195 2794575.051 968035.7383 356495.6772 12125780.39 1935010.185 0 728276.1222 959121.8398 1473234.258 325102.7012 1287092.594 350089.3115 1120219.627 1500658.773 1625279.048 1923969.281 332636.0954 1674273.101 1458810.234 1603033.262 872613.6836 0 2091701.406 2025576.771 2643016.246 2461543.543 4173682.036 1344778.676 1979542.908 1640356.163 1750322.408 841763.49 2176882.726 369015.034 1800717.775 2784528.335 1517338.732 1797676.848 2475680.294 1750739.575 1378111.935 1502679.007 1949894.199 2620278.53 1229010.957 22723.17643 1789835.587 28914.26499 2707704.618 1455699.6 0 0 2262018.351 2462965.126 589162.2699 518573.0187 0 0 0 1309507.463 1299509.441 2393096.971 1643879.193 0 0 1346682.737 1808851.343 3948.709829 2186185.269 0 0 546596.6766 1199711.514 0 1576957.446 4490596.929 0 3113950.965 4508111.999 2740899.24 2676088.843 2983311.559 2902284.568 4377313.246 3687406.878 C06976;C08182;C14526;C14617;C19254 Edrophonium;Prednisolone tebutate;Prednisolone butyl acetete;Esprocarb;Chrysoidine free base;Grasan Chrysoidine;MeIQ;2-Amino-34-dimethylimidazo45-fquinoline M+ACN+Na;M+2H;M+H-2H2O;M+NH4;M+NH4 Multiple InChIKey=VWLHWLSRQJQWRG-UHFFFAOYSA-O;NA;NA;NA;InChIKey=GMGWMIJIGUYNAY-UHFFFAOYSA-N 230.1388 31.9 4;4;4;4;4 230.158_61.3 9902529.568 9077356.966 11025834.68 12512535.75 6320329.167 6231296.754 2268314.203 2715380.128 260808784.3 2798628.177 2134219.298 4474682.608 5990174.975 5423175.712 2768902.731 5432944.556 6483285.421 0 7511762.541 3089697.692 4410069.021 1380710.694 4725933.317 2355617.6 4249203.237 6450100.849 12595596.64 13802788.98 3335640.002 2775551.466 4603838.915 4864022.006 20480417.79 10394567.42 13449144.37 10603998.87 6033513.924 3784140.936 5717465.207 24758950.24 2769585.691 3414417.619 2174233.742 6040276.486 6114587.228 7997204.19 14287299.77 14336510.64 10967846.57 26910570.19 19930998.18 17102281.85 6274907.231 5577603.7 4587618.404 0 6380725.819 0 10643047.28 14533414.15 0 0 2313656.714 0 0 0 12413305.7 2165707.272 81761646.21 7461775.2 3949922.723 999695.2727 6253613.305 6475780.475 5814470.969 223714524.7 24371245.97 4282999.384 0 13760202.73 8219911.135 5018400.581 2054032.945 7265897.196 16344451.03 36627831.63 4120837.669 3013770.692 0 0 0 0 17989404.53 15824646.3 18901968.58 19579007.34 26117282.6 9833539.521 10311174.23 10549335.5 5464323.591 5451914.818 23379942.06 39475435 16002304.68 6264582.037 9656684.142 3840458.71 4529260.217 262899600.8 5314196.132 4823796.564 6124701.271 2752271.437 4088524.973 2843620.309 3400530.192 3475491.481 7146089.983 9973560.755 5372409.188 5232136.252 4187440.437 4575763.877 16115171.79 13485710.56 2628929.23 38597037.02 16040546.48 8022234.073 6392527.741 8077173.175 16308617.35 6476243.099 22478252.96 3079107.639 3655700.756 3050902.51 4854734.213 4198631.127 7781659.941 8514134.031 10398152.35 9810026.396 10925593 18166453.9 22839550.09 22349651.11 3716280.026 3958445.095 21955023.89 0 32057527.49 0 12551470.46 0 2931234.721 0 1924626.423 4592274.181 24388306.51 4341998.157 1687917.169 4569330.205 0 29906911.51 0 4663640.089 3464437.071 0 4638385.98 1286104.67 1407411.052 18251538.03 309586.838 0 0 1846256.976 16015302.69 0 6470378.634 2771166.192 11658818.15 222187610.5 2129168.897 13856701.73 14519978.92 21133363.3 21659102.23 21668800.8 46027977.46 - - - - - 230.158 61.3 4 230.175_61.1 0 0 0 36645812.59 0 0 0 6273179.845 0 0 0 0 27142040.62 0 6535622.719 0 0 4197792.573 21632606.77 0 14259297.26 0 0 0 9961592.331 0 0 35490493.35 0 0 0 0 0 30225531.12 0 0 15674372.41 0 14791276.37 0 3725302.618 10101013.69 0 0 0 0 0 0 0 0 37531659.97 0 18098488.8 16071272.56 10900445.38 0 17021501.27 0 16852253.58 0 6785428.655 0 0 0 0 0 31006148.25 0 148708294.9 23843713.22 0 9683880.19 0 0 17823306.67 0 0 0 3927067.897 0 0 19247939.65 8482810.65 18864265.37 35873767.67 70462375.7 12615490.64 12802914.69 0 9582511.436 0 5083930.214 0 0 0 36052296.24 0 0 40150118.37 38797257.03 0 12702025.88 0 0 78242989.96 0 0 3736509.259 10869554.84 0 11662509.58 10096057.77 16909995.83 0 8787495.15 387505.2606 0 0 24550329.71 0 9262321.818 13795324.52 0 7826350.696 0 57635285.97 0 0 0 0 17159220.89 55369383.9 82963220.09 22216457.56 0 0 3768130.266 0 8309994.408 0 0 0 40715387.21 34667098.03 0 5071163.908 5661663.464 6070377.688 0 0 7055981.504 0 0 0 4196113.14 0 0 1692600.957 1712545.549 2446592.57 0 0 154890683.9 157363690.9 232253042 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2665040.839 1858703.729 3607209.339 0 2095150.14 4318736.215 0 6205827.487 5822887.477 5283052.571 10862892.95 - - - - - 230.175 61.1 4 230.1864_46.1 0 0 0 0 19160299.46 27026698.9 34277073.79 62994200.63 238702681.2 78384359.4 74228124.05 47993780.6 167102157.1 34771969.14 100292796.8 74077775.55 67089965.22 110068750.2 72084285.86 83002022.82 102265671.2 37535517.95 64391148.39 109095109.8 20204003.87 17058755.66 114986121.1 40033943.54 75976205.05 121201294 112186651.3 67805908.46 193599813.9 169216084.7 60292920.38 128730119.2 158014441.2 22933650.12 29777027.92 65065961.62 51536056.9 88016211.92 85459957.06 67919469.37 15321812.47 26054846.61 0 0 0 0 0 0 12350141.13 12239423.73 95267166.8 27272785.87 26886399.87 45814960.28 67858964.1 79460649.49 27658450.44 34369331.39 27432994.93 39903740.08 30068605.03 84148579.98 123399533.1 56756699.58 183932975.6 72592449.91 74005159.62 177660144.9 11831022.24 11398165.01 109309278.5 79519394.05 97683036.31 54033021 72053672.49 85366148.98 105640900 96593302.67 98411062.78 75297463.72 52578176.59 159838963.1 239866395.2 100686336.1 166163655 155310818.3 34129979.34 46351205.1 18117694.4 14459615.81 0 0 0 0 0 0 16615385.87 16735677.49 58124419.32 109125424.4 114037862 67076080.43 140170867.9 43695688.68 36097623.05 179734783.6 53729713.83 41313709.78 71950082.61 31409912.39 84735867.1 38051321.97 64474824.07 42028555.36 47581319.59 49562594.59 16191055.71 16306111.24 37854684.6 75635107.11 87350056.86 156868654.2 38006819.44 87999514.33 109667139.4 172851639 144361286.4 180945721.5 234278522.1 183016741.6 107329313.5 40735326.09 100116756.3 61045010.23 17284362.4 35060409.21 23204044.32 17535998.79 0 0 0 0 0 0 20885721.39 21265069.62 105443860.7 50227850.73 66762305.8 39399764.38 106542919.3 81638927.42 57406323.71 49406994.47 50022753.81 80933178.5 256635225 119056586.5 75056070.46 53809060.34 36327383.99 190300256.9 35427294.94 21225424.23 20256822.12 101690455 70048378.54 77658658.73 46776027.7 65208131.6 77266622.04 233622312 95897344.77 51109119.2 49458693.09 38128905.74 49344448.14 72869746.37 122571230.5 56181750.75 148481476.7 27181387.41 24322411.67 0 0 0 0 - - - - - 230.1864 46.1 4 230.2479_23 1085966.383 1255160.556 1845159.771 2266461.359 3907598.432 3969879.512 63198235.42 1235685.734 1478966.709 2385547.885 1734911.125 978923.0916 8463634.191 4348067.599 3476665.797 1404925.395 1217905.381 3744051.219 5201013.548 1264716.972 1374031.903 1298078.49 1966906.078 4669911.377 3832388.886 3893379.979 3056364.657 1085284.346 1621328.015 5872826.409 1146470.19 103292928.4 1461439.396 1259218.458 19336349.04 1042911.443 7229779.634 2731973.863 738128.6645 8617768.805 8427042.259 5206618.834 891962.5725 703592.921 6124440.818 5933453.06 1576400.198 1843920.175 996774.5352 1956156.64 674575.5237 2124488.633 4148514.498 4566911.014 23396514.44 23480064.58 1400828.104 0 2635212.57 26460788.71 214380.9717 0 9534752.87 13415057.12 0 4902951.216 10685395.42 18704054.29 23558183.49 0 0 0 3384750.895 3409386.638 381974.806 0 0 1109035.594 0 1468635.536 0 7908651 1124154.056 842745.8288 128422.2892 0 0 29392484.81 805281.1998 0 0 106134922.4 4286549.621 3476942.123 2641288.251 2321156.575 936467.5745 6267178.288 3939899.213 2617885.602 9796186.276 9680382.68 10840180.01 0 0 196897.8229 0 23348077.55 0 4592351.507 0 0 0 0 0 86613613.32 0 0 0 3852824.8 8906249.646 9930960.874 0 0 0 16208947.25 622099.6026 48510266.49 2675094.232 0 0 5317058.275 0 0 2671376.452 35035716.16 6473696.421 9735072.786 4581411.721 0 8693196.057 8920834.851 3147057.707 2905432.895 8841941.672 4297278.615 1752837.759 1708781.8 4922759.973 4837817.615 1877986.925 17132286.56 1773008.561 2742998.7 4653330.7 1771744.199 1723265.046 1789628.328 5839245.199 18489931.98 1798035.957 1724529.408 4256079.719 8845113.339 1639323.55 7126072.701 1882213.409 4960332.268 4649235.113 1290667.263 2016496.842 1213182.617 1426857.842 67785620.58 1993009.009 53630050.3 1459751.729 10132289.9 1321966.255 1745247.687 1368669.646 14114686.69 1461671.063 14503711.64 15889230.79 4522698.243 4780480.615 1708663.335 1440903.302 3996819.699 1412151.316 - - - - - 230.2479 23 4 230.8099_59.3 3641028.468 26695226.69 27265646.23 27440003.59 2879956.53 2498616.962 3748054.268 3728016.104 1799429.879 3019506.655 2205157.956 2972794.999 2206658.788 1602843.687 3568661.89 2183613.797 3221729.226 3907903.481 2513253.166 2305434.835 2264905.159 1828348.421 5669910.16 2955012.212 2154393.023 2886062.091 2543938.972 2207850.503 1630916.807 2152132.138 1758518.455 2692589.78 1490124.71 1969604.192 2317568.85 1760998.957 3472904.373 2302144.365 3175107.758 3096482.781 2332571.656 2095438.577 1390144.555 1929018.751 2795778.134 1903375.188 31813733.98 30908133.01 29244858.66 29064495.9 30162580 29924992.42 5449580.255 4897545.748 2996238.797 3769380.078 3649361.826 4110062.561 3434415.434 1555623.188 4101871.98 3147848.093 3007882.494 2307394.205 2691723.105 3951379.276 2458187.866 3394833.105 2428075.434 2750109.348 3210085.372 2469842.299 4029111.623 4033557.191 2008162.867 1881494.716 3148375.522 1801854.634 1618293.951 2528179.556 2206631.133 2455708.413 1050734.514 2111719.098 1533176.258 1320691.536 2202907.257 1840260.984 3024403.566 1644611.377 2563493.805 2058750.41 2084115.981 2365219.467 28808336.91 28768902.21 29064071.81 28208775.38 29701269.89 30393284.97 4018411.209 4335107.827 1768728.942 2288434.078 1867342.002 2520154.265 1775354.217 1980356.747 4341362.249 8120143.841 3123069.882 3268471.665 1918006.41 1827598.133 2593287.086 2780685.941 2305047.345 2496094.162 1986978.977 2182633.033 4100135.908 4159470.696 1741341.651 2183656.263 3728661.324 1982206.613 2845617.361 2638630.971 1495420.433 2489711.159 1911059.345 2618463.809 1668610.136 2911108.106 3416952.611 2426912.821 1930230.009 1968682.321 1858091.318 1871836.565 2835354.275 2639013.328 29416637.51 27804365.94 29039314.88 25675222.08 29615881.31 29015058.78 3031683.676 3144782.502 2593953.183 1527526.516 3297843.588 1992496.718 1433216.05 1574296.647 1773057.298 1469542.934 2968352.001 1651057.84 4696408.224 6682793.662 4040230.784 6555052.789 6186294.21 1631047.148 1824532.741 3062849.325 3020622.307 1050658.03 1634349.908 1651755.321 3225641.002 1502159.825 1398016.961 11246252.1 1524269.917 2331790.667 3918924.064 1395857.173 1535156.442 1179430.265 1815033.906 1495475.261 930758.6037 1824087.883 1764425.731 28390967.05 27537490.01 28540302.02 2148729.035 - - - - - 230.8099 59.3 4 230.8947_17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 85586.95787 0 0 0 0 0 0 0 76613.61722 0 0 0 0 0 0 0 0 0 0 83434.60302 90589.99452 78786.27047 0 0 0 75373.86165 0 0 0 0 66142.44139 0 69661.00254 0 69817.27947 82819.64449 0 79708.70826 73499.26341 77296.82392 103605.4085 69142.87564 0 0 102071.1006 0 0 124316.5132 169293.9534 0 63359.51178 56253.83951 0 0 0 0 0 0 0 0 0 0 0 0 0 0 85412.46543 61618.26851 169544.0042 84691.83784 59263.19779 0 0 50646.28527 0 0 0 0 0 37705.60726 0 0 55338.56593 85521.81711 0 0 0 0 124366.4505 70978.04345 64935.26952 63486.35973 63498.94813 0 0 84393.54888 71917.54171 84680.99508 73596.15378 97179.11349 80061.3241 52905.5556 0 0 0 0 23626.31783 0 0 0 0 0 0 59583.15181 0 80839.16613 92099.31802 0 61773.74451 108122.0743 72587.19658 103561.6299 112717.5282 65242.84103 0 203736.8918 90550.4779 87579.14764 52281.7026 0 0 83850.24399 77934.69607 114815.4642 93816.62477 95121.18826 81556.99193 67005.15996 C15505 2356-Tetrachlorophenol M+H Unique NA 230.8947 17 3 230.9149_88.6 1084935.647 500822.3815 0 0 0 362597.9719 618987.5835 952000.5891 0 0 0 0 0 0 303021.6798 222028.1891 0 1191709.166 924113.1763 0 0 0 0 0 0 0 0 0 0 0 0 0 0 757276.4864 0 0 0 0 0 0 365847.1584 0 0 0 0 0 0 0 0 0 0 0 0 0 514529.4814 0 493405.5442 434468.8188 0 0 0 359183.2583 0 2454030.366 0 0 515355.234 0 0 0 0 503655.9954 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 415203.9474 0 0 0 0 0 0 0 0 0 0 0 0 0 0 458278.1481 0 0 0 0 0 0 0 0 1417021.804 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 570645.8332 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 230.9149 88.6 4 230.9383_66.1 883090.267 0 1612236.098 2137215.325 2335525.974 2366876.903 2046306.777 2362117.452 2833754.469 4530943.534 4007132.287 3144570.675 0 3196574.374 2448482.197 3539291.846 2147182.317 1949257.971 2364673.104 2497361.272 3458080.577 3721451.968 1770512.414 2627203.725 3577639.126 2277885.4 1609210.166 3610655.163 3414230.42 3207569.34 2070217.064 2303916.366 2179337.971 2248931.237 2708138.416 2844321.572 2811813.085 2579895.114 2402030.047 2271453.484 2709945.737 2791079.034 4171299.13 3564055.407 2826616.887 2921323.114 1125689.969 1281210.187 0 0 2236069.175 2389552.866 2440427.667 1885229.59 2880554.326 3420555.974 3639795.083 2052743.61 2813222.48 4489412.5 1680440.141 2321691.419 3316603.575 5540093.399 2635664.026 2057068.568 2293797.295 2627613.1 3052182.888 2915544.816 2039852.751 2556695.564 1769349.518 1349723.558 3653739.894 2231991.014 2900167.979 3619576.063 3075312.468 2889919.88 3053886.841 3256057.536 2531713.877 2609024.144 2726473.519 3031304.116 2315726.27 2327120.214 2749482.327 3004297.038 1865516.918 2383180.764 2364878.738 2674238.332 2166536.78 1497987.369 1679828.023 1673436.604 2218637.156 1768046.152 2519594.437 2776007.67 2145565.542 1580534.821 1961285.463 2183539.933 2406409.242 2252946.279 2657061.224 2039733.783 2307845.802 3880291.686 3383959.144 3416375.359 3500489.442 2666505.026 1987826.361 2779719.602 2939970.851 2556251.873 2627649.639 1253117.44 3063388.811 2189023.361 2587178.735 3601617.231 2210407.477 3048020.436 3505330.379 3513977.439 3408610.59 1866214.03 4063944.828 2462370.798 4080676.391 3046516.393 3132513.014 2704784.46 3743122.164 2091526.275 3254782.958 2959068.009 1992417.992 1733473.248 2227085.031 1442360.132 1903020.107 1531881.178 2248248.331 2408173.183 2506639.214 1955185.546 1781839.325 2393416.322 2301669.899 2154859.979 2635258.802 3112586.413 3190202.52 2805815.946 3307153.928 3419396.751 3800999.183 2563653.357 3206265.444 3287264.708 2705056.378 2485329.823 1935781.614 3341953.038 4079987.472 3155238.609 1485775.955 3565690.246 2687563.98 3020201.673 3217167.53 1621660.437 2415372.194 2988081.521 3493915.064 2786325.057 2986748.687 3819921.624 3940974.059 2165036.601 2273456.734 2208483.941 1063434.759 2604251.623 2330878.323 - - - - - 230.9383 66.1 4 230.946_285.6 0 0 0 0 1039889.043 913596.7703 819084.3592 0 0 0 0 737678.7621 0 342425.452 0 0 0 0 0 584345.6887 634935.7242 1563893.967 624105.9582 756443.6531 0 1422357.166 1226959.024 544604.8097 762445.1857 0 0 566322.0488 1265382.162 961749.5251 1110539.185 1520750.927 1832810.07 2249045.987 2139693.576 1659918.837 2067151.526 1435546.186 400174.7604 0 0 1516826.268 0 0 0 0 0 0 0 295114.4156 527879.2869 0 0 0 0 1396952.385 1239237.143 815546.9669 735889.8194 959891.0726 1277981.356 1074344.608 462703.6471 420609.5014 1369576.247 1554223.404 1494741.302 1662578.288 1574145.162 697211.8337 478030.8011 1397839.538 939093.5982 575111.5084 575409.9935 420113.994 0 314101.6092 1180965.585 1481994.07 957315.209 910968.1119 1532696.32 1705201.147 1537785.693 1906191.192 1992018.384 1765167.871 1724498.632 1372800.55 553211.5947 0 0 0 0 0 0 292763.5963 0 1242132.14 1112644.144 1661235.584 1156533.106 1783003.662 1302520.415 996379.1157 1598790.815 1235188.011 1143348.573 1013283.138 0 0 1023434.52 1286341.393 979798.1293 1666200.546 1102405.368 489526.5727 827057.4935 1183700.612 1092140.284 638549.0921 1115547.349 0 674132.2332 929677.4558 0 1293994.965 1133212.062 1169412.448 0 2429176.665 520252.0493 1261100.664 1309810.686 0 1059116.493 1218660.788 0 0 0 0 0 0 0 441853.6709 723709.3052 567834.5311 749850.2602 735761.1383 596773.385 1170796.788 785222.7841 0 0 872686.0952 1180434.631 2136205.883 1729193.398 0 0 1205504.263 1237129.004 601366.6191 403018.7542 950108.43 0 778615.1811 493579.2174 767328.579 2121365.947 2259884.211 2084700.664 0 1232552.775 1363452.739 905905.9911 703455.0834 1419379.662 1100660.598 946455.284 1077751.727 1261694.766 296358.8666 0 0 314940.1161 C06189 Cyclic 23-bisphospho-D-glycerate;Cyclic 23-diphospho-D-glycerate;Cyclic glycerate-23P2;cDPG M+H-H2O Unique NA 230.946 285.6 4 230.9901_53.9 0 0 5309612.393 12913339.11 55051371.47 45300637.94 0 0 1029315.629 1932975.225 5961827.187 316829.613 0 0 0 1620035.768 0 0 0 0 0 0 0 0 15987099.99 15577575.89 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9728533.71 7396785.18 4461807.808 9273645.661 0 0 9294572.794 17972105.68 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3043412.51 4946017.296 0 0 9647460.807 12999339.27 0 0 25816897.55 0 0 0 0 0 0 0 0 0 4398534.743 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2631709.501 0 0 0 0 0 0 0 0 0 0 2967823.259 2359135.521 0 0 12825693.53 13631596.54 0 0 16856683.42 0 0 0 0 0 0 0 0 0 2932668.659 2354432.554 11837817.55 0 0 0 0 0 0 0 0 0 0 0 0 26882242.97 0 0 991369.4789 0 0 0 0 0 0 0 0 2875234.168 7010816.823 0 0 C02080;C18379 Stipitatonate;Calcium propionate M+Na;M+2Na-H Multiple NA;NA 230.9901 53.9 4;4 231.0275_192.8 0 0 0 0 936547.9035 1036353.793 0 0 0 958745.9159 1150352.104 611555.3499 0 0 0 312935.4821 0 0 0 337103.6477 1190412.401 901546.6657 453737.0755 0 861393.9883 1175461.733 0 930316.236 297013.4596 0 0 258492.4622 0 0 0 933340.4617 734018.3232 461299.1859 344680.9616 681298.076 94047.09819 323202.5428 700897.9497 0 0 1148048.89 0 0 0 0 0 0 0 0 0 1288286.903 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416499.9546 0 0 0 0 0 0 0 0 0 0 0 0 0 414590.7947 0 0 422139.7407 409067.9332 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 582720.0665 443360.1825 0 0 0 465544.3544 0 0 0 0 404209.2084 0 0 0 0 0 0 0 0 455327.2137 0 0 0 0 0 0 0 0 521128.266 0 0 0 0 0 0 0 0 0 140981.074 0 0 0 0 0 0 0 0 525371.4756 398914.1271 972302.0002 0 0 0 549901.4589 0 0 0 0 0 391722.8461 0 0 0 1152746.445 0 0 341817.0891 956714.2443 529727.6398 371546.2764 0 828516.493 0 558742.3749 0 0 0 0 0 C00117;C00199;C00231;C00620;C01101;C01112;C03291;C03736;C03737;C03906;C06238;C06239;C06441;C06814;C18655 D-Ribose 5-phosphate;Ribose 5-phosphate;D-Ribulose 5-phosphate;D-Xylulose 5-phosphate;alpha-D-Ribose 1-phosphate;Ribose 1-phosphate;D-Ribose 1-phosphate;L-Ribulose 5-phosphate;D-Arabinose 5-phosphate;L-Xylulose 5-phosphate;alpha-D-Ribose 5-phosphate;alpha-D-Xylose 1-phosphate;beta-L-Arabinose 1-phosphate;L-Arabinose 1-phosphate;alpha-L-Arabinose 1-phosphate;L-Xylulose 1-phosphate;D-Xylose-5-phosphate;Demeton-S-methyl M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=KTVPXOYAKDPRHY-OWMBCFKOSA-N;NA;InChIKey=FNZLKVNUWIIPSJ-RFZPGFLSSA-N;InChIKey=YXJDFQJKERBOBM-TXICZTDVSA-N;NA;InChIKey=PPQRONHOSHZGFQ-WDCZJNDASA-N;NA;NA;NA;InChIKey=ILXHFXFPPZGENN-QMKXCQHVSA-N;NA;NA;NA;NA;NA 231.0275 192.8 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 231.0378_51 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3436302.284 0 0 0 1955826.278 317782.119 0 0 1434615.913 0 0 0 0 0 0 0 0 1022850.123 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3858562.153 0 0 0 724890.8136 0 0 0 0 0 0 0 0 0 0 1234403.922 0 1649013.727 0 0 0 0 0 0 0 2489091.914 0 0 0 0 0 0 0 0 0 824120.1416 0 0 0 0 0 5168484.138 0 0 0 0 0 0 0 0 0 0 0 0 0 0 675831.1013 0 0 0 0 2526902.08 0 0 630095.7498 1062787.01 2236466.031 0 0 0 0 0 0 979427.9765 0 0 0 0 0 0 575156.0631 629224.8061 0 0 0 0 0 0 0 0 0 632734.9157 0 0 0 0 0 991565.2018 0 0 540982.768 0 0 0 0 0 0 0 0 0 0 0 791624.4322 2697079.641 0 1686112.094 667948.3966 857471.1065 0 0 0 0 0 C02526;C03082;C03209;C04167;C07335;C08448;C10310;C13014;C14297;C18534;C19750 Biphenyl-23-diol;23-Dihydroxybiphenyl;3-Phenylcatechol;4-Phospho-L-aspartate;L-4-Aspartyl phosphate;22-Dihydroxybiphenyl;(-)-trans-Acenaphthene-12-diol;2-Amino-3-oxo-4-phosphonooxybutyrate;L-2-Amino-3-oxo-4-phosphonooxybutyrate;(2S)-2-Amino-3-oxo-4-phosphonooxybutanoate;Eutypine;4-Hydroxy-3-(3-methyl-3-butene-1-ynyl)benzaldehyde;Chimaphylin;Chimaphilin;1-Naphthylacetic acid;NAA;44-Dihydroxybiphenyl;44-Biphenyldiol;1-Naphthaleneacetic acid sodium salt;35-Dihydroxybiphenyl;35-Biphenyldiol;5-Phenylresorcinol M+2Na-H;M+NH4;M+2Na-H;M+2Na-H;M+NH4;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+Na;M+2Na-H Multiple NA;InChIKey=IXZNKTPIYKDIGG-UHFFFAOYSA-N;NA;NA;NA;NA;NA;InChIKey=PRPINYUDVPFIRX-UHFFFAOYSA-N;NA;NA;NA 231.0378 51 4;4;4;4;4;4;4;4;4;4;4 231.0548_62.2 102041658 71131763.58 85075172.95 85015495.9 221303804.9 220857264.7 102965909.6 111460547.8 127160641.1 133896635.6 132672493.7 108374651.4 116689705.8 145007764.3 116982025.5 142798019 135727003.8 124643769.2 121332240.9 117375932.7 137828715.4 175760895.7 150550546 142002315.1 222416732.2 222440414.3 124546716.2 125002025.8 148140010.4 136157974.3 139047426.9 136770147.8 140962717.4 147849451 149081474.2 133406381.5 141968170.9 161647057.2 129989880.1 146071682.1 150143629.8 183993669.8 166257398.3 153701445.5 220955015.3 224235508.3 88130407.74 87493625.54 74436918.95 79599822.54 208000435 215332833.4 187248834.7 187543481.9 122420379.7 103973652.5 109979499.5 112915916 123580785.9 103551778.2 109750399.9 137646454.3 175910702.7 151712840.2 124100063.7 102789133.3 90552675.86 132199593.2 99362649.84 107986020.4 123942652.5 142368370.2 160420792.3 159245185.6 122270874.3 141061632.5 130813717.2 110242825.1 119642241.6 110116906.1 107962858.5 134920657.1 138240477.7 129402234.8 143573440 115396769.3 117852549.6 127703689.3 149809008.6 174722861.3 154306203.4 153256156.1 244211595.2 237853782.4 179293224.6 183002420.5 70540216.53 46396815.05 112728951.9 108335261.7 156467684.6 146611307.6 108558749 104837983.6 117638217.7 136192217.9 114057751.6 154988505.2 147356506.9 104880699.1 124729679.6 91567228.31 179926517.8 129936737.7 113631100.7 137072177.2 116128418.2 134305232 141003932.1 122876993.3 146835798.9 145303940.5 144726831 143637931.3 116995137.5 142847971.9 132207665 173150192 165246531.5 127839976.7 177100823.1 135230523 161600761.7 145721079.5 183237404 144821153.2 140771848.5 179385969.8 187827521.4 246024660.5 223195008.1 220220199.8 98350021.96 96980218.86 47710136.23 60725737.58 66124948.24 67266116.83 129350067.2 129697953.3 152524376.5 113349043.1 118823204.3 122757760.6 155300069.5 157973108.5 150115861.9 156488917.3 114279711.4 118784763.4 189620650.1 185099648.4 161666494.6 158307923.7 140579057.6 161456692.3 141493363.6 124197252.4 124404095.8 191246035.1 180016621.3 157168447.8 117431668.8 140872671.9 184188329.8 193313408.2 183795926 138117355.9 132394573.9 160808392.5 164552894.9 160527802.2 156675829.9 152410733.2 174554874.4 168673183.1 170859725.9 68856696.23 68539799.87 64674648.93 104518712.1 C00647;C10742;C11353;C18662 Pyridoxamine phosphate;Pyridoxamine 5-phosphate;Pyridoxamine 5-phosphate;Tryptanthrine;2-Hydroxy-3-chloropenta-24-dienoate;Omethoate M+H-H2O;M+H-H2O;M+2ACN+H;M+NH4 Multiple InChIKey=ZMJGSOSNSPKHNH-UHFFFAOYSA-N;NA;NA;NA 231.0548 62.2 4;4;4;4 231.084_97.6 0 0 666701.025 873426.9838 2007717.122 1869627.106 0 2661351.428 2638333.776 1701521.324 2550050.526 2922375.909 0 3374120.263 3790462.533 3029233.36 0 3142026.826 0 2176710.127 0 1848366.167 2147861.629 2998951.61 0 1437986.817 2758899.461 2768320.164 2490199.984 0 3042267.769 2584668.723 1307037.385 2418326.992 0 0 2688537.988 1929793.772 1481444.222 1599136.063 1482925.169 1552521.098 0 1274071.343 0 0 2582001.552 0 1444385.093 940802.3008 44370709.58 1106327.712 1152335.834 902729.0574 983559.5049 976528.3541 845972.0696 861923.0984 910037.3696 1018106.059 1134059.148 1143252.02 1398968.043 1017813.268 897640.816 982881.0727 1090005.051 1093092.843 1110097.526 977670.6904 1002104.668 958363.5062 1255440.159 1305025.215 1114964.408 937512.1363 1054348.925 1035618.871 1072013.631 919710.7011 958746.6004 1008476.721 786659.7311 897683.4207 1120957.766 764029.7343 1108801.095 948978.9136 933685.362 876100.4786 1080313.89 1124258.003 1182044.68 1163032.37 1373445.68 1361601.944 1245993.049 992658.6442 1252839.564 1229311.542 1278222.777 1120040.232 813860.9147 1027710.882 661060.8144 845602.6042 947512.7317 953754.0312 912229.8559 1046345.869 879235.8459 906432.3162 584301.8019 1007305.633 917872.3983 861832.6103 686666.4381 791680.6274 1167411.446 916230.0628 1112221.091 1245231.952 931023.4235 897710.7929 815991.9963 964924.9911 861278.4415 957411.3329 630624.9249 711038.7177 789652.6563 778454.8903 894558.2944 978225.8383 487809.8155 795400.8305 1074972.88 880940.4192 44658397.16 820376.7772 887997.9763 801227.2995 1062716.939 1217697.884 989058.9357 1141729.902 2112088.139 3035847.796 3184491.516 3456531.075 1803770.652 2782393.192 3240130.393 2831169.345 0 2583764.055 1985580.839 0 1861771.186 1255774.895 2875211.707 2689253.654 0 0 0 1999970.784 0 3434331.797 3386833.753 2576403.707 0 567605.5067 1752304.336 0 0 0 629325.127 916284.4324 0 0 0 0 773772.3408 1875114.998 1284878.055 1092989.668 2689960.804 1806026.05 1639469.355 0 2025500.029 C07641;C13684 Thiotepa;Clindamycin hydrochloride M+ACN+H;M+2H Multiple InChIKey=FOCVUCIESVLUNU-UHFFFAOYSA-N;NA 231.084 97.6 4;4 231.0994_47.3 0 0 0 0 0 0 0 620813.9735 0 0 0 601164.1338 2968263.512 553580.5013 634438.3469 0 0 704127.0827 0 433749.2622 0 498253.3752 378594.5574 0 0 0 0 2550083.933 580184.6657 0 945478.9801 1488348.65 702759.3103 698261.28 0 0 0 2027683.04 590347.7272 588361.4032 936838.2 574750.8183 0 639050.8093 0 0 3064733.473 4236864.634 0 0 5182653.572 2958080.929 0 0 1483193.994 890504.6466 803616.6008 0 0 0 0 0 0 524493.4924 0 0 0 0 0 0 303355.5936 0 582813.7493 317887.4364 0 0 981568.1027 871142.6497 1755207.025 0 1085694.399 957259.8197 686952.727 0 874389.6719 4294399.771 0 806093.1922 641694.6432 0 660870.4286 0 838894.0124 0 0 0 0 0 0 0 0 0 0 0 0 0 0 947316.8752 0 1403071.369 0 1193415.706 1209960.741 1123642.114 953022.2312 1477045.805 718286.2713 730778.5783 0 1148112.339 1305137.079 681234.7546 0 564776.1411 0 0 1551923.867 0 3017902.983 8787511.141 0 960517.9981 0 1269639.637 0 0 861788.2034 0 0 708773.5173 0 1218882.942 0 846803.1759 0 1899003.529 3338259.534 5046056.211 371694.1932 335042.9783 524982.534 0 4087090.093 0 0 447006.0804 0 0 618582.2273 448378.2175 0 760406.1592 0 0 0 0 0 426456.8651 486125.158 1610142.845 0 1981443.277 749711.1186 2033235.551 2726823.652 393583.5599 850753.3985 0 1170625.716 557736.6196 1842659.872 2197855.568 496472.2895 0 538097.3731 487492.3347 0 0 0 0 0 C01517;C08762;C09918;C09947;C10253;C10255;C11492;C18080;C18083;C19141 Naproxen;6-O-Methyleuparin;1-(6-Methoxy-2-prop-1-en-2-yl-1-benzofuran-5-yl)ethanone;Aucuparin;35-Dimethoxy-(11-biphenyl)-4-ol;Kawain;Kavain;Demethylbatatasin IV;Dihydroresveratrol;NOPM;2-(2-Naphthoxy)propionic acid methyl ester;Osthenol;Demethylsuberosin;7-Demethylsuberosin;Pindone M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=CMWTZPSULFXXJA-VIFPVBQESA-N;NA;NA;InChIKey=XEAQIWGXBXCYFX-FPLPWBNLNA-N;InChIKey=QNLYZTMYRVYPMN-UHFFFAOYSA-N;NA;NA;InChIKey=RAKJVIPCCGXHHS-UHFFFAOYSA-N;NA;NA 231.0994 47.3 3;3;3;3;3;3;3;3;3;3 231.1203_32.2 537476.5974 0 3581116.723 0 0 0 1478649.509 0 0 0 1164563.894 0 0 0 0 0 0 0 0 1889751.216 0 2512102.487 0 0 0 0 0 0 2824330.668 0 0 0 0 0 0 0 0 0 1573906.198 2600851.278 0 0 0 0 0 0 0 0 0 0 0 0 0 661965.7079 2142101.015 0 0 0 0 2242883.693 1618015.047 1915533.599 0 3555634.092 3035850.675 2274058.435 1221371.148 2715029.438 0 1654471.173 0 0 1551517.599 1377710.341 0 0 0 609236.1661 2080964.508 3754884.531 0 3379125.988 0 3502777.129 0 0 0 1712332.256 0 0 0 0 996560.8882 2575894.847 2735541.803 0 0 0 0 0 0 967476.9597 2776354.492 0 2155018.51 1500399.121 0 1665819.807 1751937.767 2864687.381 2032717.91 1005438.497 0 1620384.921 3198839.754 4193738.007 1452121.372 1487939.297 5299230.881 1788721.56 661857.0673 757672.7745 2742712.731 3011852.736 0 0 1087858.991 3827380.839 3677912.964 0 2076420.21 1435837.875 0 2076214.845 2788463.952 932050.2358 0 1041978.751 1289989.492 2430415.799 517734.0205 922108.95 0 271418.4327 0 0 0 0 332245.7918 1227055.368 0 2176069.917 614653.6237 1487098.856 1436200.526 0 0 0 2497310.127 2768183.256 1253313.147 2025335.224 0 0 0 0 3090064.75 524101.161 1046488.35 0 0 2282415.489 2062559.485 5420510.987 2826273.079 4416897.759 1078810.293 2874395.14 0 1479591.277 2590991.74 0 1149956.554 0 1696944.171 1341657.735 0 1231101.064 0 495236.0195 0 C02581;C03169;C08090;C10630;C10651;C10916;C14303;C14545;C14546;C14547;C14548 Propanoylagmatine;Propionylagmatine;Pyrimidine nucleoside;N-D-Ribosylpyrimidine;Dienestrol;Dehydrostilbestrol;Honokiol;Magnolol;2-Dimethylamino-56-dimethylpyrimidin-4-ol;2-(Dimethylamino)-56-dimethyl-1H-pyrimidin-4-one;Equilenin;3-Hydroxyestra-135(10)68-pentaen-17-one;(S)-Indenestrol A;(R)-Indenestrol A;(S)-Indenestrol B;(R)-Indenestrol B M+2Na-H;M+NH4;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+ACN+Na;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple NA;NA;InChIKey=NFDFQCUYFHCNBW-SCGPFSFSSA-N;NA;NA;NA;NA;NA;NA;NA;NA 231.1203 32.2 4;4;4;4;4;4;4;4;4;4;4 231.1203_92.6 382994.9292 0 390634.3228 0 0 0 259924.7079 0 0 0 995140.3325 0 0 0 0 0 0 0 0 523271.9352 0 1034359.083 299770.7253 0 0 0 0 0 643245.5688 0 0 0 0 0 0 0 0 0 398872.9707 749667.3415 0 0 0 0 0 0 0 0 0 0 0 0 0 572293.9969 475165.0772 627413.2175 95202.94698 0 0 543970.1548 1088071.086 1058828.839 0 915484.2097 754133.9888 730795.1874 523477.1549 639901.3803 0 367341.5761 0 0 839414.5801 815263.3845 426042.5784 0 0 845776.691 957103.5863 702890.7266 0 896742.8172 424966.86 994589.6 0 0 0 890959.7323 0 0 517077.7338 798364.9019 485025.7392 504018.4375 635477.9662 0 0 0 0 0 0 383500.9929 626027.3692 0 0 487360.1009 0 607620.9033 788243.3515 484985.7631 468976.1716 525265.2376 0 959657.5041 926436.0461 840305.3484 476329.776 477132.1091 927296.0271 950925.0887 609421.866 367193.0373 572774.8555 731627.0158 0 0 813222.9718 325057.2386 1235265.22 0 774249.4729 871563.6786 0 805174.0012 976022.4543 546693.2315 0 902700.5076 1076724.978 698461.5725 173234.516 446113.6786 355863.6951 705421.9308 0 0 0 0 459969.0785 381085.4441 0 541725.1042 428989.3145 525230.5366 0 0 0 0 851388.3626 612476.8097 0 0 0 0 0 0 825801.4886 648140.0216 541216.7194 0 0 898359.28 961050.3609 810182.7963 0 0 629577.9767 603964.5351 0 678610.7151 698985.8735 0 506337.6816 0 1037932.337 548481.1716 0 520512.465 0 466823.5319 0 C02581;C03169;C08090;C10630;C10651;C10916;C14303;C14545;C14546;C14547;C14548 Propanoylagmatine;Propionylagmatine;Pyrimidine nucleoside;N-D-Ribosylpyrimidine;Dienestrol;Dehydrostilbestrol;Honokiol;Magnolol;2-Dimethylamino-56-dimethylpyrimidin-4-ol;2-(Dimethylamino)-56-dimethyl-1H-pyrimidin-4-one;Equilenin;3-Hydroxyestra-135(10)68-pentaen-17-one;(S)-Indenestrol A;(R)-Indenestrol A;(S)-Indenestrol B;(R)-Indenestrol B M+2Na-H;M+NH4;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+ACN+Na;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple NA;NA;InChIKey=NFDFQCUYFHCNBW-SCGPFSFSSA-N;NA;NA;NA;NA;NA;NA;NA;NA 231.1203 92.6 4;4;4;4;4;4;4;4;4;4;4 231.1335_51.5 0 0 0 0 0 0 679193.7695 18138232.86 4328469.233 933652.2169 22351176.37 4420434.289 83092001.86 2544154.589 2955999.671 3778569.256 8190582.244 1524619.586 1750885.394 1771098.348 2570194.044 3756626.863 7821068.092 0 0 0 2048785.088 10813697.46 10231621.42 491930.1437 23781449.43 463278.2023 28748826.74 943062.4098 4022295.871 0 13245230.59 3973068.446 194209.6987 6869278.12 3195048.958 13568212.65 0 1192080.896 0 0 0 0 0 0 0 0 0 0 1757184.603 0 3328829.795 6358194.961 11140925.9 4007173.8 1798662.715 4788067.248 1989486.653 0 0 4151102.047 2677537.46 2226083.752 0 2462473.876 17392478.48 4797303.606 0 0 2982850.795 3046623.696 17909038.65 7608992.033 22591638.74 2773157.671 14563593.89 2542326.74 44077507.82 4255377.718 2329246.52 87796489.64 14336205.54 3487824.663 2682155.766 2153500.857 8595350.689 2886455.885 0 0 0 0 0 0 0 0 0 0 0 0 9252615.466 874427.59 4679278.572 3676909.244 3704859.915 0 1673716.204 0 4723351.653 1771025.665 29877342.06 0 6423308.62 4529437.305 2262380.789 5709717.407 0 0 0 19650348.03 42679549.2 0 4589991.599 0 0 49873944.07 1473813.358 5089585.412 23649383.23 42444807.11 3193651.742 0 0 5386615.251 0 0 0 0 0 0 0 0 0 0 0 0 78331835.84 4030326.096 0 678677.1037 16614119.64 11996439.07 1711364.189 1787590.339 1013999.135 12070138.9 35874867.79 7759389.314 27523595.2 2640939.212 438231.845 0 14538302.75 0 0 31062028.84 11018601.43 0 2061990.178 0 48456577.3 12832276.56 3017326.48 2006387.475 16367147.34 0 2773728.993 1613641.602 5407727.847 0 2676937.21 0 0 0 0 0 0 C17715 Undecanoic acid;Hendecanoic acid M+2Na-H Unique InChIKey=ZDPHROOEEOARMN-UHFFFAOYSA-N 231.1335 51.5 4 231.1381_35.7 0 814503.2476 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2678533.492 2764900.634 0 0 0 0 0 1140307.073 1607886.691 6303089.439 0 0 0 0 0 1179229.096 0 0 0 0 0 0 0 0 1092433.725 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2799694.729 2530839.776 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2761991.133 1831099.611 0 0 0 0 0 3962665.378 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4509215.295 0 0 0 0 0 0 0 0 2068114.159 10096709.07 0 0 0 0 0 0 1912531.801 0 C09387;C09406;C09658;C15134;C16943;C16960;C16988;C17885;C17913 Dehydrocostus lactone;Eremanthin;Dehydromyodesmone;3-(1234-Tetrahydro-6-hydroxy-2-naphthyl)cyclopentanone;Curzerenone;Furanodienone;Linderenol;Linderene;Atractylenolide I;Isodehydrocostus lactone M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;InChIKey=ZVMJXSJCBLRAPD-UHFFFAOYNA-N;InChIKey=XVOHELPNOXGRBQ-IKVLVDHLSA-N;NA;NA;NA 231.1381 35.7 3;3;3;3;3;3;3;3;3 231.1591_29.9 0 1209309.961 0 0 694550.6204 902316.1304 0 0 9147419.566 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 660815.1531 629860.574 0 0 0 0 0 1581661.898 0 0 0 0 0 0 0 0 0 0 0 0 660543.1066 0 0 0 0 0 0 0 0 0 322861.5368 418645.7684 235302.3647 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 413385.9493 299599.325 6185332.942 6521046.917 0 0 0 4362035.45 0 3621329.332 0 0 0 0 0 0 0 0 247635.9738 0 301369.5138 195249.7277 0 0 0 0 0 0 0 0 4609618.532 2366072.34 0 0 5291307.039 0 0 17482572.78 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1299978.62 0 0 3646745.278 0 0 0 4439966.889 0 0 0 0 0 0 0 0 0 0 0 0 0 633514.9785 612505.6048 0 0 0 0 0 0 0 0 2622327.298 0 0 0 0 0 0 2764779.605 0 661684.9347 793211.5619 0 0 0 0 602105.2378 0 0 0 0 0 0 0 0 0 2965796.196 0 678311.1973 770492.5881 618999.3067 0 0 1615712.72 C02678;C14523;C19143 Dodecanedioic acid;Diisopropyl adipate;Dibutyl succinate M+H;M+H;M+H Multiple InChIKey=TVIDDXQYHWJXFK-UHFFFAOYSA-N;InChIKey=ZDQWESQEGGJUCH-UHFFFAOYSA-N;NA 231.1591 29.9 3;3;3 231.1702_35.7 4179045.916 28038174.83 18429483.74 19401317.06 747895.7316 1415555.116 0 36430310.55 0 0 17912471.03 2886258.79 0 0 0 0 513219.0696 0 0 0 0 0 369002.8193 0 1378898.987 1328549.658 0 0 0 0 0 0 0 2928997.605 0 0 0 0 0 0 0 0 0 0 603202.0121 2081732.364 19333114.2 20410829.71 31800183.28 28013109.99 17691705.52 16242032.48 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1245178.703 2346105.371 16533594.36 17121534.53 27574057.82 26245188.62 15768944.74 16893290.58 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271356.397 0 14219042.43 15863273.6 30108247.06 15690028.16 10797950.63 11107134.1 3084681.556 0 0 0 0 0 0 0 0 0 0 0 38298906.14 0 0 0 0 5075589.968 0 0 2959943.728 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5435670.53 0 2982542.975 3211429.785 10539143.64 9842456.831 15917546.96 6942187.759 C02277 1-Dodecanol;Dodecylalcohol;Dodecyl alcohol;Lauryl alcohol M+2Na-H Unique InChIKey=LQZZUXJYWNFBMV-UHFFFAOYSA-N 231.1702 35.7 4 231.1897_45.5 0 0 0 0 4399351.104 3241396.089 6931858.009 8305217.674 31065178.05 12746151.46 11890121.16 9377205.152 18778360.74 6815110.907 14638000.53 14062237.43 13694790.68 14318050.3 9519030.197 10928142.17 17161066.87 6288712.795 5541110.178 11539156.67 4243212.329 3204827.399 18615660.71 7097433.325 12154116.99 20601610.66 14073217.56 13534527.4 29262754.5 22181401.78 10814773.26 27992609.06 24619033.33 5299132.274 4632383.639 10607143.21 9090690.169 13840907.53 13156346.28 9270296.916 3308946.514 2575877.899 0 0 0 0 0 0 2194437.284 2479825.023 12071522.99 5630195.972 4816673.145 10171351.28 9222169.04 14537308.65 4639669.816 8377400.606 11807918.79 6980089.972 7126536.341 9626242.11 20613480.01 8576295.235 28519374.41 10935196.3 9538082.001 26420183.7 3114807.798 1589850.195 14210265.14 15938605.76 13680418.4 9677933.079 11525840.69 14644688.87 14093838.03 12044663.54 12375476.52 17380244.82 12559806.96 30925767.4 30753754.36 15905641.85 21071067.52 16524647.72 8967391.404 11092817.87 3089587.668 4364523.949 0 0 0 0 0 0 2985730.202 2765339.55 10867806.41 16094116.72 23096848.71 8081056.096 13785371.59 8568131.454 9276880.674 27645284.71 10837980.23 7811467.396 12412662.43 6936018.656 12568381.42 8026394.402 10473403.79 11269179.3 10947090.36 9336285.324 2289548.137 2404702.903 8507067.246 9893400.901 15492868.24 23988986.26 6234477.263 15469746.75 18452472.87 23550694.14 16360491.24 22131056.71 34648757.08 23462580.96 19320696.24 8001129.308 13810324.96 10106221.23 5149948.895 7463115.106 4036868.63 2904528.204 0 0 0 0 0 0 3627346.732 3654710.223 11351858.89 8999463.489 10049342.06 9226852.304 15099035.83 12313646.87 9952534.876 14895479.3 10918831.42 16518011.76 26459978.57 17924980.52 24785716.06 17295807.22 4111895.54 26047400.64 6309270.005 3608144.491 3018749.048 14991739.7 9841686.47 11342747.27 7986020.192 12072449.57 12170558.7 32681117.04 14947574.74 10962186.25 11170368.05 6027815.55 9156942.148 15295941.1 12740271.28 10577679.56 13683401.83 3408912.511 4105207.74 0 0 0 0 - - - - - 231.1897 45.5 4 231.2513_22.6 0 94298.87823 363523.4291 121643.6479 394567.0654 178786.8644 6796290.683 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258781.3501 238357.9389 0 0 0 0 0 10349491.6 0 0 1195665.038 0 0 220067.5987 0 0 0 0 0 0 280212.9903 542984.5558 0 0 111147.5043 0 0 0 341550.2591 180795.5305 2564809.158 1845920.689 444946.0059 0 0 3021875.103 0 0 2726187.831 1642396.546 0 0 840303.6985 1096114.957 0 0 0 0 0 184052.667 0 0 0 0 0 0 0 0 0 0 0 0 0 3157082.48 0 0 0 12050007.59 377396.4021 272348.8748 0 0 0 0 0 0 827337.4982 578815.5045 0 0 0 0 0 0 0 0 0 0 0 0 0 8216372.258 0 0 0 0 726986.5824 404625.3996 0 0 0 0 0 4649299.869 0 0 0 0 0 0 0 2630818.294 0 1104281.027 0 0 525593.6487 508367.1622 0 0 0 0 0 0 423961.6352 594830.5144 0 2906942.765 0 0 0 0 0 0 0 2884980.718 0 0 0 0 0 0 0 245966.1889 467003.5601 0 0 0 0 11057261.92 0 0 85292.92356 0 0 0 0 0 0 1545389.986 2430451.249 466479.894 370653.2873 0 0 0 0 - - - - - 231.2513 22.6 4 231.8748_225.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 456902.5372 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 447861.9595 0 715725.6554 742315.7586 523360.2097 435565.4672 534319.9572 657421.0562 362555.1727 0 2976192.462 972056.0492 1228947.419 1194424.624 604891.1063 824682.1719 651059.8633 1035438.282 647904.2873 913851.5314 579147.4577 1230402.703 743966.4202 760604.2905 1473657.554 1570143.256 900641.0432 1187712.326 821933.8949 426502.7568 945804.8833 990146.7423 637247.3821 870091.2938 1324041.413 846619.4411 0 1044245.456 862242.5504 0 582851.2946 260928.9445 356559.8517 275264.8029 680333.7381 0 575865.0396 1144595.318 848005.9807 0 538420.1364 871599.0416 915058.0997 745795.4011 1225443.712 1000779.266 577290.0934 450936.4094 872874.2603 0 508132.285 1800819.701 2114338.875 1675344.054 1016822.201 867709.8189 462759.7501 1230136.163 1215928.003 1240423.317 567954.7049 678076.4841 0 727316.4043 737706.6914 0 901730.7878 702304.9922 960319.0692 743723.6571 924086.2508 0 988083.0771 1711673.735 545122.2781 702045.1053 674266.1788 352699.5914 476729.4281 0 889623.3444 854901.1998 429581.5812 394904.8502 0 967491.448 1374456.815 763700.6808 2224312.322 2106742.868 900990.3484 814726.1968 219181.1156 695045.8513 561893.3587 793951.7876 810122.4338 454847.3011 606059.996 0 0 0 781421.5628 957172.6073 1530523.524 1511601.544 996774.0367 975554.8161 457786.4125 1075738.068 372055.9632 490199.4601 0 693782.8152 835835.464 0 623220.4013 234045.5296 684803.0498 493853.0901 311350.2644 916853.9819 990129.8885 635245.8401 578387.4392 536265.6494 911132.6568 1497462.537 - - - - - 231.8748 225.9 4 231.9349_155.2 0 0 0 0 0 547769.2926 476858.4153 679419.6442 0 422881.4299 615799.2712 611746.4149 680706.8728 1351946.626 555168.9433 0 1015980.608 0 0 440632.4987 1195520.458 0 662914.9014 478779.5248 772246.6552 361362.1816 0 0 0 0 0 493972.5411 419223.8195 1058334.477 1256847.005 742522.501 699966.3067 467860.72 1246609.108 735350.3299 0 0 0 0 0 1006931.074 0 0 0 0 0 0 0 433926.0225 384866.6962 1408572.982 0 1181285.767 869726.1844 672193.6315 0 0 0 0 0 1377252.43 721496.6122 0 0 545032.4196 0 0 1166228.57 378825.4783 0 458890.8595 0 0 472917.1635 439806.542 0 0 0 814437.4942 523863.3162 432652.5489 1465701.27 0 860757.7405 0 1153223.038 0 762847.7812 796620.5169 0 0 0 0 0 0 0 0 495730.823 159575.6746 1676924.549 0 500855.5239 507798.8252 0 0 436632.9309 862121.1664 486143.623 0 0 0 681201.2494 506127.2897 503902.1746 0 741618.637 1070270.852 0 0 1066347.373 1275848.126 613949.1823 885949.1358 1127121.054 587814.1406 1189588.518 521785.3798 0 0 0 764805.0168 981080.4128 961814.0766 1064862.327 861123.7744 582567.2401 1088394.858 0 0 0 0 0 0 995325.9097 609431.9277 594720.0456 1319571.668 330193.6292 1168320.638 824844.2653 966092.3401 0 894420.511 0 0 847504.221 349241.0827 0 0 0 529933.0852 0 881823.6658 886104.9172 549966.0794 0 0 0 463310.02 469585.3978 1502546.455 0 539602.0392 985304.1003 0 786920.2493 910503.1118 1230806.108 0 0 951520.2234 877376.0127 0 0 0 0 - - - - - 231.9349 155.2 4 231.9707_112 0 0 1076491.767 829487.6389 1702162.269 3599739.411 3508519.079 4249799.491 0 11951691.92 9660175.678 7200581.637 137506.4403 4809379.482 3291215.357 10904740.57 7259106.512 2220142.297 3265220.481 4224259.546 6496011.205 13180108.79 2582181.712 3547360.656 4455874.451 6249059.083 3539990.72 0 8311495.905 5590601.274 6389337.643 4540929.301 8613548.363 5060613.677 7691235.281 6154155.463 6044611.504 6516702.454 3772663.183 4641607.96 4237905.056 9630756.424 12688328.94 8486509.508 7590554.382 7583736.348 459442.5383 875057.1606 618037.3648 168881.9158 0 0 3168255.845 2915543.849 7139242.678 3349019.237 3610588.376 4552189.547 4563264.738 4577860.139 1758116.21 2838235.379 6187930.469 2639542.706 2020252.224 2111640.103 2954824.441 3659952.307 4322225.622 3191662.523 3600978.745 6545736.019 1141742.515 1506677.71 4665293.515 9609865.843 4526699.553 1981908.3 4929027.67 7441729.249 3222646.397 3798488.22 8573590.211 14152244.07 4814716.855 15765895.17 7721171.054 5499228.699 4757711.228 12806133.28 4092030.217 6656718.687 9170981.858 8668102.708 0 0 0 191140.1369 0 0 905834.4486 1360149.328 6649685.658 1977688.267 5833647.228 3230488.601 3782754.404 4611439.503 4724447.735 3163586.158 5638074.287 2427588.619 12474033.92 5237160.312 2494699.609 3867098.656 3059562.96 4032178.667 5163085.124 3669166.492 685698.0842 649936.9053 4556854.247 3339271.319 10326554.34 10378606.3 3770046.264 6382831.94 18106459.09 14651483.91 12446647.93 5353702.925 9080987.078 3457436.632 9964744.616 3297707.024 3350123.795 3927578.375 5564521.326 5184198.619 5097935.22 3133930.287 0 0 0 813838.9335 0 0 807035.8786 841301.2217 5801964.426 1035918.548 1515144.529 884118.6856 4652964.978 8519021.773 4225320.179 6306310.423 2711423.356 6252810.446 9725028.383 12292622.76 10254873.46 6160877.409 4236918.95 6494336.857 3049603.273 796824.3657 689226.9623 10407902.45 11074752.32 4155455.982 1511737.485 6831172.514 9019322.542 15275258.09 6824149.942 3510925.584 9782306.829 5009742.477 7143237.515 5099358.983 3450013.222 2396427.12 5906512.067 3323083.873 4498904.031 559054.0758 572169.1006 490938.945 0 C00102 26-Dichloroindophenol;26-Dichlorophenolindophenol;DCIP M+H-2H2O Unique NA 231.9707 112 4 231.9835_51.1 4255079.487 5568054.248 6123858.806 5122294.119 9529764.027 9064753.855 6067087.216 4309275.016 5482486.713 7162988.121 6338911.759 10587487.17 0 6497340.056 5855271.724 26336142.66 11648323.45 7920948.31 11504323.9 8489731.966 9850135.595 10000584 4626883.965 11780312.45 7825588.742 7994847.316 4213024.404 6593249.596 14531358.4 12689388.3 0 8910083.869 14264651.8 11377051.4 0 15060953.58 0 12360429.29 4988151.502 8702408.184 6169994.922 8350810.214 14491327.41 5478954.055 7287269.959 7576635.725 5684709.762 5851293.212 4640012.524 7976188.482 20552053.33 13020105.22 5014025.855 4874359.698 15018005.18 7317046.195 2998028.768 5097442.335 4948520.834 3905970.351 1936952.997 6012716.209 23955888.29 4221517.875 3183377.812 3677273.442 7059025.833 2333122.72 3265145.78 6495539.768 5836644.092 8954761.214 4914097.595 4297248.177 5470723.324 6940195.864 6463671.817 3112411.183 6120411.899 6065906.268 5863653.153 4957452.443 2858833.932 3911587.162 3602745.722 9326509.538 2991757.504 2059887.425 8146820.891 3781376.303 11105473.84 10079054.91 8120766.531 6354208.912 9935371.576 21757059.68 6528922.293 6307640.681 11233493.63 12551987.47 4592696.93 4612702.406 11282822.14 5567579.361 2649001.578 0 10103222.13 2181786.98 142748.5939 19360688.83 6827944.993 6321325.003 8658906.062 19504997.48 3650650.68 6760260.374 3703270.3 17740278.45 11041415.45 6374466.301 3115616.446 3128482.14 12472923.47 8475798.023 9418406.996 4024896.042 0 9296685.522 6000606.256 5962427.236 5385163.904 5088689.557 5675889.913 0 6466391.283 6955873.461 7327579.506 10672764.35 6317439.996 10121483.6 6708188.451 7606092.031 12535824.16 4536282.017 6646743.797 4705602.966 5309447.325 6278716.804 2368794.467 3044042.028 3723569.115 4225888.276 4418297.722 5332762.68 5790501.505 4582790.872 4196134.603 8117724.422 3309525.195 7511093.432 7041055.827 6962077.816 15583145.17 5812831.85 17371515.91 12283148.73 9207412.676 2195220.158 2082167.042 12057847.96 20447268.5 1699826.437 4837754.581 8137990.169 5674426.077 5532831.518 14022631.54 7062824.079 4956665.084 13720461.95 10699915.28 9367637.066 7441894.39 1643880.427 6308658.868 6132509.386 4716628 4364800.78 5704563.066 4940976.441 4315955.528 C20246;C20247 2-(2R5Z)-2-Carboxy-4-methylthiazol-5(2H)-ylideneethyl phosphate;2-(2-Carboxy-4-methylthiazol-5-yl)ethyl phosphate;4-Methyl-5-2-(phosphonooxy)ethyl-13-thiazole-2-carboxylate;cThz-P M+H-2H2O;M+H-2H2O Multiple NA;NA 231.9835 51.1 4;4 232.0166_62.2 9144111.493 7092673.233 6790187.592 4382278.82 2932357.473 3003528.191 5508646.646 0 0 0 0 6851584.337 11188815.06 0 3851375.374 13470272.09 8331023.006 0 0 0 8174243.073 0 4150293.441 9910200.635 3164193.082 2807953.369 4353018.916 5128390.45 9791874.366 7552288.369 10770111.78 7802249.253 8201795.831 6657211.48 15229189.11 7127758.675 6014527.048 5805458.568 1761614.646 4771479.403 359138.0056 6311514.189 10279978.62 8721351.839 6143150.169 6169327.498 6608648.468 6996124.352 7006773.545 5624752.525 15226956.12 15881567.63 3859248.334 2607912.002 8219535.589 3691589.756 7122250.219 2761427.555 4711759.57 4980993.31 2963041.194 5304750.034 15141547.89 3705182.1 2942609.976 3406987.083 3007124.383 3581697.156 3412863.675 2903558.528 4674297.889 0 4234031.505 3398636.433 5321904.156 3194699.677 0 1704191.056 4703627.472 2856760.784 3591669.007 0 7975477.755 4187498.278 4588575.914 7718491.24 2979312.803 5657862.734 5944048.057 3840068.527 0 7062640.781 6719561.02 5048880.3 8932048.886 17398268.4 5416830.528 5747216.79 5634208.483 12281076.16 5381520.12 4413589.948 882474.5096 0 5594628.59 0 5232637.906 0 11404756.08 0 1761483.765 1689713.861 870910.197 8556618.588 6424631.643 0 2026000.443 10211929.84 8433256.391 4410797.464 1564520.329 2406584.295 6849083.087 4473390.765 8836307.457 5549660.812 5312224.771 7169144.935 3339838.638 6191804.262 617836.3353 951133.7851 11043957.84 8058974.361 7607459.173 505497.6698 4000644.559 9355394.943 4973992.938 303688.6439 2911349.42 6817498.178 8381655.002 11343558.37 6474008.835 5848330.557 7719416.069 8778359.282 3256553.303 2541750.485 5099670.384 1543044.37 0 3072721.989 1461495.452 851036.5403 5087969.38 4744130.473 4461968.447 3927604.847 3773548.68 9864826.417 6784981.094 743400.5435 9362554.634 6850965.195 7707601.824 1933018.137 1846286.953 3589498.972 10443752.73 9908096.048 2539858.103 4110405.958 10812447.77 6810112.239 11065218.86 7838573.28 3908562.084 8887021.805 6188549.782 5608096.913 3958268.278 6376678.021 5318523.822 6029615.042 4546729.304 5667259.319 6842816.958 5908505.886 8687662.441 C03624 N-Phosphohypotaurocyamine;N(omega)-Phosphohypotaurocyamine M+H Unique NA 232.0166 62.2 3 232.0274_40.7 0 0 0 0 0 1607556.92 0 0 46277180.13 5989359.602 2157062.831 8297591.712 10021532.09 2234449.865 0 0 0 0 0 4189876.888 1959905.935 0 1299309.571 2767945.88 0 0 22813992.33 2762044.481 0 0 4910077.985 0 2862537.775 3376496.877 0 6599017.532 0 4955143.863 2850927.144 0 0 2204074.928 0 0 0 0 0 0 0 0 0 0 0 1510033.716 2963574.853 2212734.33 31869119.4 0 0 1262552.46 0 0 0 0 0 0 0 2052511.855 31545802.75 0 856695.3756 2420823.388 0 1003766.524 1848122.558 0 0 0 2767693.905 4209592.02 1913431.194 17691091.72 4047217.228 5518443.661 0 12346182.2 2271812.114 3715665.881 0 7347205.806 19096381.67 1493714.724 0 3529625.947 0 0 0 0 4046071.586 0 1915690.193 0 3496215.318 6723309.581 0 0 2582619.297 0 1947383.912 48988446.76 15973410.36 0 0 0 4081959.431 5313477.442 0 1847342.107 9110265.864 0 0 1411582.129 4549588.887 0 3694668.304 4880328.188 0 3312948.184 0 0 7046725.767 5786860.129 11176502.51 0 0 2335277.362 3513766.182 2465412.241 0 0 778360.8254 0 0 0 0 0 9815446.836 0 0 0 2728567.309 0 0 10492289.42 1205261.049 2145664.817 0 0 2843942.227 0 0 7532349.913 0 23446066.89 0 10679895.42 5649596.751 0 0 4072832.28 0 10175688.29 0 3464592.18 1443877.787 3224143.029 0 3203345.491 21351024.7 2178141.055 4336917.13 0 0 15095101.06 771352.1418 0 7246131.604 16728570.3 4401292.423 0 4444496.368 - - - - - 232.0274 40.7 4 232.0636_115.8 0 0 0 0 0 46761.30759 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 675162.5589 591526.2908 0 0 0 0 0 0 603081.3642 0 0 0 0 0 0 0 0 557159.9843 0 0 1227746.38 0 0 0 0 0 249929.772 274423.1945 0 757652.8002 0 469659.3305 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 579122.4446 439349.2708 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 561120.8687 1461874.014 967048.3113 0 0 0 0 0 141810.4113 270231.2339 0 0 0 0 0 0 0 0 0 1639720.67 1380601.156 0 0 0 0 0 0 0 450469.909 467760.9601 0 0 0 1082655.896 0 0 938740.3367 0 628163.383 0 0 0 0 0 0 0 358797.0871 0 626790.1735 837149.1149 0 0 0 0 0 0 183569.0107 771149.6511 0 0 0 0 0 496244.8511 0 1589514.598 0 0 482081.9423 1063379.312 0 753036.6113 0 541924.6186 0 408499.4591 360528.8773 679529.0828 969269.9993 0 512036.1405 323529.2399 1305015.898 2063244.044 289905.7987 0 1094495.539 0 792962.5624 940616.9664 0 214882.2448 408916.2506 412751.4099 402928.0274 0 0 0 183611.4902 C05990;C10104;C10187;C10533;C17762 Isoscoparine;Isoscoparin;C-Glucosyl-6 chrysoeriol;Chrysoeriol 6-C-glucoside;6-Methoxyluteolin 7-rhamnoside;Swertiajaponin;Tectoridin;Shekanin;Homoplantaginin;Hispidulin 7-O-glucoside;Hispiduloside M+2H;M+2H;M+2H;M+2H;M+2H Multiple NA;NA;InChIKey=DLVLXOYLQKCAME-UHFFFAOYNA-N;NA;NA 232.0636 115.8 4;4;4;4;4 232.0763_106.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188152.2183 0 1270292.165 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 563095.1243 956983.6926 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400159.1957 2468189.43 0 631168.455 0 0 0 1087160.732 0 0 468303.6358 453997.6584 532928.9643 601714.7037 0 0 0 0 0 0 0 0 0 732754.487 0 0 0 400685.7117 749409.0042 0 0 0 869976.9235 890674.0009 954332.9639 0 1270500.469 0 0 136493.5175 0 0 2200162.298 1741587.051 0 0 260712.3349 1633683.022 0 0 168324.6219 873054.3934 844437.9488 911469.3184 634704.7662 0 353804.3907 666631.2977 706362.0781 1070606.231 0 0 0 0 C10661;C11086;C15075 Dubamine;Molinate;Ordram;3-Fluoro-1-(4-hydroxyphenyl)-1-propanone M+H-H2O;M+2Na-H;M+ACN+Na Multiple NA;NA;NA 232.0763 106.4 4;4;4 232.1291_68 0 0 0 0 3838923.145 3507213.147 450632.4403 295515.7667 939462.6591 1638676.581 1237249.349 2269040.266 3657073.002 628608.9729 460693.9316 0 4197667.366 0 0 196744.8846 93997.92541 1049635.592 1380509.61 660864.7512 3438860.289 3164614.354 1237397.787 4395634.875 310403.7165 1756657.661 395578.6523 1401854.439 1471499.669 339771.2263 559761.6902 878058.3358 1523028.049 2129485.792 356312.3055 3071309.101 128834.7568 3735257.863 0 411008.2909 3169746.92 2358374.242 0 0 0 0 0 0 478777.4329 336175.5987 0 1757802.773 0 0 616653.8759 760859.377 1199021.697 1186445.515 1330318.523 892197.0616 2234932.816 0 0 899294.4444 863695.1138 1142433.959 1287359.792 1898963.944 779812.394 715848.8261 1402946.172 1465672.292 740477.8036 0 1270208.036 1888962.753 976452.9182 1287843.616 0 3366667.682 718450.8394 7044160.034 1184754.077 922969.3936 711703.2454 1770983.627 3320544.639 1631145.081 1353359.182 1857697.084 0 0 0 0 0 0 1232573.005 1091208.341 944785.453 0 2320912.461 0 1987740.77 0 1804484.341 1195560.605 1250897.387 3128693.339 1116025.675 0 819729.6016 0 1372954.334 1157778.985 1228786.608 978658.8209 867226.7165 772285.6295 1121257.867 1160912.227 2056920.562 5679779.592 1961952.324 859330.5611 1665679.927 0 1331785.467 1660955.359 1264195.2 1319074.67 2265012.854 0 0 2434506.052 1230455.269 919825.0322 1221328.849 1121313.712 0 0 0 0 0 0 606483.5693 266047.5776 0 1875206.271 0 0 635300.8971 1208477.663 504402.3289 0 428570.879 941564.121 4267683.073 1950364.457 2585406.822 0 0 1138555.9 0 700668.1694 516832.1238 643071.3525 789600.011 446810.5128 0 1729182.185 1758126.698 2466088.593 2207948.651 829613.2888 0 2067033.97 1804008.323 736410.8306 1310748.264 826288.4754 2188852.894 1219322.896 1203215.57 0 0 0 0 C06996 Fenfluramine M+H Unique NA 232.1291 68 3 232.1385_68.6 0 742864.1732 5682544.437 6660930.976 0 0 0 2525076.793 0 0 1295899.324 0 7202385.723 0 0 0 0 0 0 0 0 2858076.026 344454.95 0 47318.85767 0 0 398978.3837 651650.1333 0 1667426.423 0 2028416.758 0 0 0 1016645.651 0 0 0 0 849128.883 0 52839.46736 0 0 5336492.638 5517714.027 849627.7465 817048.3379 3553622.343 3509796.877 0 0 0 0 0 917625.9594 1245248.091 2274905.138 0 1122200.068 0 0 0 0 815787.6015 0 0 0 1958635.922 724497.7114 0 0 613691.7142 0 2229621.543 1082435.799 2684743.079 0 1900732.846 0 5751756.395 665834.2062 0 11973191.93 1982595.741 0 0 0 1157592.558 0 0 0 3124852.037 3078792.521 813308.4601 295181.1689 3757627.024 3720395.321 0 0 0 0 0 0 0 0 0 0 0 0 9888425.122 0 1646015.199 0 204625.7568 0 0 109269.3845 0 0 0 967828.2935 2129796.172 0 1960926.011 0 0 0 0 0 889538.0348 2447724.751 0 0 0 0 0 0 0 0 3328700.043 3238030.191 230272.5341 41199.02619 2934740.485 2716903.658 0 0 7357408.278 0 0 0 1439379.044 1115179.905 0 0 0 1014805.652 8382276.33 340556.6387 3724696.831 0 0 0 1088278.216 0 0 3639125.051 829805.5116 0 0 0 5288495.392 219918.7455 0 0 1603598.912 0 0 0 0 0 0 0 0 2537010.77 2587912.799 26212.25602 0 C05933;C08284;C15538;C18473;C20330 N(omega)-Hydroxyarginine;N(omega)-Hydroxy-L-arginine;gamma-Hydroxy-L-arginine;10-Desacetyltaxuyunnanin C;beta-Hydroxyarginine;(3S)-Hydroxy-(2S)-arginine;(2S3S)-3-Hydroxyarginine;(3S)-3-Hydroxy-L-arginine;L-Hydroxyarginine;delta-Hydroxyarginine M+ACN+H;M+ACN+H;M+2H;M+ACN+H;M+ACN+H Multiple InChIKey=FQWRAVYMZULPNK-UHFFFAOYSA-N;InChIKey=OPCBKDJCJYBGTQ-UHFFFAOYNA-N;NA;NA;NA 232.1385 68.6 4;4;4;4;4 232.1544_39.4 63051008.48 80085002.08 59741945.14 68129441.23 22558260.89 20477479.62 9743948.329 9792792.039 129263009.5 12887801.55 35673696.48 38563413.35 42903730.35 13987905.24 29168337.86 31824076 26087082.45 10790250.21 25423261.29 21509549.65 22790639.02 27529882.15 30142917.08 15721609.78 17206344.78 19934619.06 37052160.2 59551434.85 17209570.25 7698329.146 19172393.45 19621861.94 56220720.82 55291345.32 15088563.91 37606269.85 54334962.86 38273142.55 14275094.99 42127863.96 19804165.2 30745453.81 9449990.895 0 19874955.54 16929213.01 53359020.98 49602990.21 72371899.51 87056703.15 62150711.66 72535182.66 17440256.25 14173960.17 21333013.28 18098053.82 23663658.57 22337975.44 8817492.415 33892761.67 26154675.97 21308938.12 32860178.54 18789845.1 15059389.2 8711355.485 30000032.44 134624880.2 59619780.96 22596531.51 16800081.91 16152815.55 14236748.03 14816532.66 37028497.63 58711826.93 30958462.97 27902822.82 25572161.91 32859166.05 25525211.81 15668417.3 26864461.36 27057692.44 20358410.28 49942833.14 10587796.82 17617382.65 15485287.16 54911675.83 20093357.35 28595500.55 20050630.09 21588838.78 55797490.97 50110723.35 76841832.82 65810831.63 48669280.25 49962739.9 12174656.24 10091955.29 35744589.17 54020085.4 46631599.3 18359716.68 32825848.43 11071926.49 22935293.67 118982038 106514832.2 10433424.54 16905744.08 32531973.26 24463792.19 16697466.13 11202375.28 20034488.3 37440281.37 26471996.36 10726861.57 11244627.56 17748852.98 21640827.34 54869123.84 26458386.88 13310060.11 36014346.07 82045831.92 31144038.96 14467166.31 40658525.84 31128804.52 27175647.56 41087287.63 15509101.14 6523882.216 24116360.36 25012735.97 11368682.39 17196967 16053269.52 49729705.14 50144123.32 65581530.77 75835563.38 73773362.75 77416887.76 15125807.24 15947442.11 47328922.78 17092752.66 25469661.2 14309995.11 30318491.19 13716760.8 15746831.58 15045393.62 19433530 43976167.99 27404081.74 20136486.38 17328523.66 11565686.66 8347302.496 61383129.12 20084026.34 13364380.52 15215098.03 19173194.76 35008370.31 41966419.59 23486022.02 14180725.47 23751986.77 37225701.52 19655858.78 14834817.65 21351091.27 19025769.53 34977057.44 30287745.49 23228581.56 50353702.66 25021410.93 20222260.97 22898601.47 56163512.66 53604882.98 81707374.17 120980959.9 C02862;C04301 O-Butanoylcarnitine;N(alpha)-t-Butoxycarbonyl-L-leucine M+H;M+H Multiple InChIKey=QWYFHHGCZUCMBN-UHFFFAOYSA-N;NA 232.1544 39.4 2;2 232.1655_79.6 0 0 0 0 3622436.329 3570753.398 230205.9843 160480.094 391901.1956 336931.497 192814.0998 291676.0926 0 350142.7337 69717.09941 423000.3028 431293.737 0 0 142888.4781 566774.4708 455383.7045 410942.8489 353135.7891 3911514.97 3781246.235 357616.7763 1709780.221 325745.2521 462207.3672 0 1118247.773 0 0 0 0 0 432387.3487 0 826231.5255 295626.6787 709327.7841 0 574018.4833 4203814.277 3888033.251 0 0 0 0 0 0 219119.4325 336299.4719 0 0 0 0 0 1475664.042 0 0 0 0 0 0 0 0 0 0 0 0 165789.5828 130102.6775 884366.591 0 0 0 0 577169.0583 0 752339.5955 0 1519433.366 0 4396730.106 0 0 0 0 0 0 1829381.711 2016106.285 0 0 0 0 0 0 172615.7841 241050.9188 1450793.552 0 1573230.263 0 0 0 0 0 2024186.965 0 820585.144 0 0 0 0 428064.8776 0 809147.4689 68407.90409 108928.9653 0 0 2643745.947 0 0 0 0 0 0 0 0 0 1233737.401 0 0 0 236699.0322 539306.3037 2648198.477 2616350.458 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2687053.769 0 0 0 0 746204.6164 0 0 0 0 0 0 0 0 0 254871.0952 0 0 0 0 0 0 0 576999.8354 0 1571010.966 1787379.118 0 0 0 0 C20243 2-Methylisoborneol;1277-Tetramethyl-exo-bicycloheptan-2-ol M+ACN+Na Unique NA 232.1655 79.6 4 232.1727_118.9 0 0 7876846.672 7612856.189 43113469.39 42064896.05 29005184.87 57009802.34 62509331.59 93345670.91 78234095.24 76686366.6 94077443.75 68986435.46 51487945.97 100455589.1 80294836.65 43518875.43 74820948.46 60792872.45 78027805.28 106121838.4 53277365.31 50279312.94 61580177.2 56489070.73 65097874.93 78804236.26 80989238.72 82196848.74 89882216.1 79898170.91 121893229.5 81432072.27 98178666.32 89938295.3 95574567.17 89691515.27 60994076.72 67593995.72 59101926.32 94106655.1 92092019.04 83988938.7 45790920.41 52220451.67 13762410.31 12692751.47 19552446.57 19031743.55 15058309.84 14691362.82 21479753.04 25247029.63 80203472.08 47207347.94 54411263.4 68053596.45 67821982.06 67077299.03 34488988.48 35767507.57 75761394.36 45021073.52 67095935.5 49467247.18 60859036.94 68681787.02 68400280.49 67394500.49 57156177.96 71117910.24 19396968.12 17862014.41 65712115.53 104836681.3 66388985.65 53889468.82 63732175 80107113.26 67064362.37 73882154.34 100308689.9 124454012.9 77543876.21 128256862.1 93065836.77 83187900.77 72974139.78 123731837.6 68472078.3 93515269.81 54868065.34 59421247.22 14436970.24 12859714.77 19137383.95 12427340.12 9795505.868 8818844.12 14229587.06 13977449.56 89534401.35 48058123.3 93272912.55 69327062.93 70633289.52 70449990.74 64894314 64405098.02 84993345.14 56734694.15 96209492.55 74014339.07 56643706.2 62749757.69 64862740.69 71129166.12 80359607 78814566.15 14923534.6 13554012.62 78240359.89 66272330.66 107194103.5 100354839.1 66185778.78 79124988.95 109586471.5 111890875.2 98073696.95 82780805.97 85789893.16 72802140.37 95160831.78 69322357.74 65790374.73 83009616.11 79615301.83 82220325.46 42627303.24 38392851.25 10793057.47 8344451.123 16146435.81 19261458.2 16350152.86 16660563.28 18777551.89 18877441.18 92572805.63 40950511.87 41649375.72 42644699.32 80866782.74 88637243.26 66009272.12 92827571.29 77624938.95 96603398.01 84622655.25 83694379 83457341.38 88212615.76 65383784.12 97115842.33 70540834.38 19782119.01 18798799.45 89379239.91 86095590.89 78284020.77 44801339.5 93689594.75 99556916.54 93174659.98 93636134.49 77233125.6 59869715.17 82810910.78 97442664.73 82384818.82 75482953.19 60161377.98 75697089.73 40017433.26 38644144.31 17959601.17 16509133.58 21324746.99 15368213.72 C18863 2-(Octylthio)ethanol;2-Hydroxyethyl octyl sulphide M+ACN+H Unique NA 232.1727 118.9 4 232.1734_28.8 2537263.04 2422425.893 1757961.728 2934872.19 916086.2502 1278388.122 1026946.851 926743.2605 1534966.657 1346833.878 1742257.76 286423.1103 480354.5254 1222330.094 375972.1698 652580.941 942106.1843 1183305.86 1568970.85 669597.026 1684279.191 1145277.488 1118900.219 708892.3608 951235.7559 955476.3195 269386.8389 0 476198.7801 0 648247.5907 466079.0118 2875523.423 1975120.801 471891.1055 0 903183.5899 0 985617.8237 666032.8843 601642.1178 396230.2992 655675.1288 466357.726 677099.9975 852463.2757 1012968.645 1376303.21 2514311.972 2079453.007 2247850.164 2152907.223 363184.4905 288606.7701 1025951.325 597825.5765 642169.6479 835221.116 475610.0658 884721.5142 1110550.216 513647.5757 255095.9492 475376.7095 447984.9164 3279343.796 1483334.02 576414.919 1108996.911 374990.2006 749261.9698 553428.4696 243747.6176 242223.5885 974321.0196 717508.1101 771273.8381 618615.9304 604511.4482 436514.391 1964384.141 1448478.218 376277.4791 179014.1409 909502.6861 491398.1081 1693504.086 552164.951 538183.9355 2110852.589 858688.2795 751955.7506 342303.7641 337711.311 2094616.078 3203581.899 2430794.332 1918183.509 936672.2226 1968710.103 381767.8102 409612.144 457670.401 279198.2335 295562.3473 890089.4207 1368526.266 596001.7883 1174319.322 1392466.663 1658184.571 882694.6412 657423.1604 518729.0358 538893.4091 576444.9394 501836.3004 1160016.375 1060296.993 776580.0945 583823.292 382045.9896 871711.5356 1726619.135 990855.8129 1793965.756 829035.3639 428936.8625 689556.2509 5071097.728 645612.2488 1974964.428 507997.9882 1105676.595 1469460.428 510624.1313 684796.7705 1267233.676 730243.6955 544341.2019 535023.4027 542207.5953 1018474.21 1297356.765 1845747.793 2207296.215 1537776.465 1632186.787 405506.387 366495.4996 731791.4593 908829.8729 481590.2685 546317.8095 678661.0522 889460.1089 263290.2806 251769.5621 646640.6413 620112.6266 1049545.521 977981.6931 3136094.28 3491782.283 2834132.045 2107142.855 458915.965 457621.319 343370.8549 407022.128 819723.117 1324886.685 513838.5669 392974.6085 908817.9861 275153.0002 323698.4861 486594.6252 445089.5406 757009.5451 339841.1448 569725.3608 1359626.463 598217.0804 700609.9193 468621.7338 613181.5841 1380824.422 1936957.71 2683960.252 801226.8653 C18863 2-(Octylthio)ethanol;2-Hydroxyethyl octyl sulphide M+ACN+H Unique NA 232.1734 28.8 4 232.6744_115.5 0 3033375.753 1796060.268 1894166.487 9551480.426 10492974.12 8783020.888 16300036.55 17794959.42 26183634.42 21756725.8 21489786.09 26707738.84 19965097.75 14960733.03 28279130.88 23829042.57 13307438.95 21784630.63 18421639.12 22206781.19 30514283.17 16553554.23 14477828.57 16510061.32 16172294.87 19665831.21 25112869.29 23052013.9 24632610.51 28805843.16 23921318.64 37895518.09 23861271.06 29788800.17 26878513.8 29120833.66 26168007.4 20449127.68 20584476.11 17201937.09 26565638.76 26881182.88 23251715.63 15226012.99 14245766.11 3837593.135 3346417.078 5780712.713 5234313.618 3802921.113 3964503.073 7689589.208 7203462.82 22985525.1 14243289.15 16150957.49 20413829.32 20309761.2 20821966.24 9900283.345 11390020.7 20151884.76 12602392.4 19157479.85 14440522.82 16939732.18 19864793.56 19354901.53 19026058.57 17590180.54 19787771.6 6007082.21 5519614.314 19588438.91 31886928 19099320.51 15561529.99 19155384.84 24323198.55 19538100.62 21654850.69 29131168.12 36233352.32 22462866.5 37509527.41 28982738.24 24675546.64 21064199.68 37311350.23 20434747.94 28710760.12 15632406.91 15492767.58 4238902.203 3982423.179 5648316.078 3865661.98 2721777.068 2624527.451 4417851.318 4409697.019 25996810.16 13989243.36 27242566.54 20437677.74 21575751.8 19465342.8 19538847.9 18248142.04 24852567.93 16624713.2 27230900.02 23356220.77 16330299.68 18428036.49 18680918.11 21984374.99 22305922.61 24274225.57 4690825.795 4114367.474 23379404.72 20264766.33 33094137.55 29023056.99 20658369.83 23919725.22 29369847.82 32431841.21 30487577.22 27962075.56 27268945.84 20903169.06 26673694.47 20957010.53 19110760.28 24242069.66 22076395.5 25392815.6 13293956.31 10663346.43 3037008.667 2823338.521 4698014.576 5502309.495 4963716.171 4837665.581 5644157.815 5782219.558 26994659.73 12405685.91 12674224.49 13040815.62 23062157.02 27406043.08 20765835.96 25722167.21 23003486.74 30047220.83 23653501.04 21756403.69 23602135.49 24435891.69 18278626.86 29906561.8 21417579.78 6060789.487 5838456.159 27051934.78 24215609.38 21287148.97 13986850.5 28869295.65 30392551.91 28314475.24 26453847.75 23508108.71 16252916.9 24035262.34 28950129.38 25865442.34 22137519.27 18141373.77 21282306.82 10513457.25 10123111.57 4921891.14 4517850.484 6110045.563 5217824.361 - - - - - 232.6744 115.5 4 232.8072_59.2 3449550.324 7887343.417 8023160.382 8347275.56 4042986.113 4036567.983 273292.1459 1400796.691 0 0 2088701.411 2244975.624 2385440.865 1032702.389 441061.8818 3953158.983 839193.3242 1088225.84 2146848.214 1304415.604 2282233.535 5437516.113 0 2153555.529 4113900.473 6132194.798 2350712.49 0 3896818.675 0 4713006.398 2039754.344 1589688.12 2988014.951 3671101.454 0 0 3819235.853 178144.5548 1736887.051 1961751.722 1997533.702 9121923.038 3067378.052 3893753.097 3897713.553 9422832.373 9510806.416 8763938.353 11245025.76 12013347.95 11973096.71 2134476.611 1942689.037 1609283.267 1671529.823 1540276.438 1757747.745 1805153.198 0 1710575.541 2105453.442 2225014.384 1695939.723 2270529.437 1844247.051 1388634.277 2922959.288 2016148.446 1366929.902 1688434.403 2234212.605 1889063.07 1645865.555 2753797.044 4831611.321 2042845.159 0 2262005.828 1235406.106 2888765.395 3143333.267 2416707.456 3906986.978 3232672.773 2145174.834 2019631.934 2370614.417 1956068.01 3412773.743 2325969.705 2452851.21 3764998.913 2628159.288 11789148.58 11701878.39 11158089.33 10064234.89 11095337.64 11635350.78 1289540.445 1188419.308 3252692.131 1921910.054 2280263.04 1867606.679 0 3953479.378 1754926.783 2174738.241 1624832.892 1556160.245 4282431.567 2307248.683 1258740.858 2315900.274 597636.726 2626763.106 0 0 1287221.073 1479120.38 1905687.032 1702053.483 1087592.505 2464956.737 0 2865082.894 4762429.076 2428521.443 5062855.433 3468253.93 4089831.03 0 3159683.728 1753745.598 1922676.653 0 3831526.362 2881510.412 1256629.129 921985.8258 11117083.11 10185784.33 10691123.65 9151901.027 10803471.08 10359566.32 1009204.519 1036021.241 1905800.073 0 1086193.759 1140376.015 2271195.6 2520858.972 1920248.928 1885317.939 1325715.524 2199982.167 4068252.915 3448992.637 5251195.133 4435844.477 0 1940291.602 8014805.247 1179785.32 1047522.532 3658762.301 0 1834846.803 1063918.494 2147336.36 0 3458624.363 2083314.28 1474284.388 2823128.589 1496832.476 2715339.316 3134277.136 2189686.266 2785264.753 1468295.893 1048749.602 2144074.196 10351494.62 10007497.5 9935044.017 2041855.163 - - - - - 232.8072 59.2 4 232.8292_115.5 0 0 0 0 0 0 230343.2341 0 0 0 0 0 0 0 238766.9523 0 0 0 0 208358.8749 0 0 0 0 0 0 0 0 0 0 0 0 0 218895.6988 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 391587.1297 673440.5923 0 0 59377.90199 0 0 796297.5372 0 2651255.577 228717.0146 525508.7808 1227501.03 0 0 0 0 74090.17067 760529.0216 288232.192 0 0 244279.4144 921432.8335 324463.1123 193020.5101 0 20622.25909 0 0 97883.83972 0 1408497.94 533076.6144 262744.2617 0 1014565.528 0 0 0 0 0 0 0 0 0 301686.0455 228741.0062 0 295129.9703 0 0 0 0 413441.9174 0 0 192506.6215 0 0 156217.1502 220835.4997 0 0 0 0 570488.188 713572.2908 0 0 0 0 0 128017.3814 0 0 0 0 0 185732.1125 0 344215.8001 175565.1847 0 0 0 0 0 0 0 0 0 0 0 559657.4476 440945.7238 0 649484.436 835151.74 548586.2582 0 0 671257.8505 0 0 0 0 0 0 0 0 0 91327.6035 638197.1228 625039.138 0 0 0 116394.7166 0 0 0 0 0 0 0 0 0 0 0 349459.6673 825012.2844 0 0 0 0 350115.9492 - - - - - 232.8292 115.5 4 232.8968_61.4 17549625.07 36027143.47 27692831.55 27757681.54 17521210.19 15845391.58 13533171 16687082.1 13727696.7 14638579.13 14049094.45 16094219.09 12162812.19 12541458.63 13812498.66 14538956.2 13394404.5 15929532.53 16847615.33 15179562.62 14612329.35 16766530.28 14956056.5 15387027.22 12929074.55 15529287.86 13780863.02 14744328.75 14003688.04 15526764.36 11844109.32 13376680.49 11343241.87 12665114.09 15062977.1 14050287.08 11379612.54 15554143.9 13485307.85 15609087.68 14555423.68 15413918.97 13362013.94 14614890.94 13641484.3 12435739.79 29154743.5 28530851.85 39752055.37 39064805.31 28767019.86 28882335.61 16744167.17 15670984.05 17485027.75 14290761.61 12086091.14 15779901.13 14088316.45 12960486.03 17485151.5 15003673.3 18330270.94 14658130.32 12676565.96 18523064.78 12582199.23 15250283.72 13586882.47 12607958.22 16821904.05 13397132.24 13141784.41 13178811.43 15268853.05 16198855.56 15110563.96 14880160.3 12937160.24 15340769.45 11979657.43 14625753.16 13850972.29 11326190.06 14965852.77 14456834.45 15925398.3 12268838.58 15690736.53 13314380.1 15979879.21 13539149.33 13931393.22 11122588.51 22441898.61 24951579.47 36451025.3 41154599.67 26261771.22 26736079.95 13362988.66 12104020.64 15413283.73 14908562.38 13934541.56 12346140.55 12876202.93 17562193.51 14417881.54 14579325.35 13950445.16 16571089.6 16157250.58 16502709.55 15984859.89 13233401.24 15226833 15158651.16 17470027.7 16184784.29 14404443.53 14485092.98 15300231.7 15024610.06 15975802.37 12158048.22 14912326.84 14185006.11 13155362.29 14656378.51 15806628.06 12176379.5 14188352.38 14942565.64 11291750.7 15703344.93 14555371.78 13225726.67 14271733.58 15819161.37 12422296.9 12270533.78 24713797.98 25699531.87 36534383.14 34095977.6 28574321.79 27813329.28 11615588.45 14134230.64 16599825.46 13388036.52 15992069.08 17336732.37 15039077.09 15331601.56 13012285.61 14915302.91 14698325.99 15312020.92 11836222.86 16527939.91 12230309.71 16935924.65 16112943.84 11697923.07 16523577.76 12345839.31 13600675.9 16262621.27 17343478.54 15142449.17 16980632.8 13602939.99 13759650.94 15338749.8 16994483.89 14971662.53 19869902.41 14175576.97 17249083.45 16828146.4 15355589.06 13921299.41 11390520.5 12286922.37 12354221.85 26965207.09 26218664.62 36080995.38 11443522.11 - - - - - 232.8968 61.4 4 232.9283_291.5 786158.3232 405140.293 832708.7989 717433.5883 1048423.809 878063.2619 1884307.34 1014594.744 1168600.347 1163102.53 1180904.551 965959.5864 870921.5592 1052231.908 1265928.625 713518.323 737768.1647 1371258.294 1087247.55 1348854.538 1232149.773 688363.2994 1213656.565 1075959.737 1066033.404 933324.5121 1195246.595 1131787.147 997764.9668 1109302.848 905816.218 1153117.895 872955.3538 1262612.546 1015251.557 1159624.016 1066648.429 918181.4198 861456.5789 915376.2323 1030028.33 827281.0779 451988.1712 953337.9276 700519.2243 1000699.225 626426.0804 1141028.696 967435.9831 1470362.96 1208100.114 1205308.317 1520774.688 1491465.108 1079648.568 1170217.657 997418.04 1129706.282 1244652.554 887547.0404 1422491.249 1307277.957 1096312.671 614380.217 1112357.327 1134263.708 1178730.526 1146538.661 1107998.974 863233.6748 1023864.385 804015.3879 1311886.501 1161018.348 837152.457 932887.6238 1068698.87 1098218.954 1066458.892 881769.1355 906100.2812 736433.7757 884910.8197 917774.8369 992331.3373 717600.1805 985350.4165 1029296.848 582757.6333 868101.936 1225349.691 964787.0694 804617.0546 855491.7013 1156189.775 245368.3709 1383540.397 1048955.597 966991.1662 1550290.418 1487296.086 893096.6614 944324.6012 1201895.819 1057004.003 1180756.753 1032998.485 965777.2275 837882.6033 829226.8857 792576.1158 1011162.959 956628.6248 697172.9673 1171448.979 799949.2392 1099765.114 1023856.372 584060.4548 1043768.519 1592384.784 1094858.465 1165269.983 1256665.836 1192299.077 643422.8768 1227881.416 519273.5643 506216.3796 861606.6681 752928.7549 1070539.727 1129847.84 1099494.249 675318.3134 749813.9809 992562.0983 956544.5987 1018121.759 925607.2651 911400.3567 920917.1716 1144426.376 1291022.283 1037519.502 923537.6246 708607.7806 902945.9735 1511137.035 1488976.002 766176.9388 1415778.388 1297469.638 1224367.372 1031063.193 929352.8953 757767.3701 706393.5303 847557.7101 903198.3279 813399.9017 654214.4474 880937.566 1144921.88 541315.9871 818443.2845 995535.7969 1513567.926 1494018.375 737592.8282 668479.3805 951019.327 1283573.971 829643.2398 911297.9286 803118.3954 994398.6858 1188875.017 857102.0316 1298391.119 953987.2714 1049528.53 854217.9808 921709.1499 603523.8851 889938.4326 1021921.83 975161.7973 1284213.785 1349377.835 1162672.269 C11510 246-Trichloroanisole M+Na Unique InChIKey=WCVOGSZTONGSQY-UHFFFAOYSA-N 232.9283 291.5 4 232.9355_69.5 0 0 0 0 0 0 863223.768 633188.6809 0 0 0 699578.8065 606862.7116 2974216.982 0 2056330.619 599139.8729 1500765.163 0 1170481.446 193979.6365 1041107.48 0 0 721898.8173 0 0 0 906620.8532 0 918398.0346 554825.6079 0 0 2221715.29 2160317.869 464493.3777 0 808878.2743 0 0 0 718655.0756 652862.9508 0 0 0 0 0 0 0 0 0 2955595.644 406786.3148 678786.5591 899812.5285 1030471.365 5329624.656 0 1112301.513 0 0 2617856.663 2427047.427 0 3019292.365 0 1395720.42 984368.025 0 0 884386.1493 0 0 0 957708.32 0 472041.8514 548663.8759 237248.3851 1165135.387 801928.3477 0 1487342.471 0 831662.8546 1397666.458 520045.4789 0 0 352531.4596 1196840.851 165788.3444 0 0 0 0 0 0 1005708.444 339914.0113 1162990.343 1107304.568 6046114.111 0 0 0 1581472.036 0 0 641493.3283 0 794130.9254 2295198.238 233141.672 0 1609914.09 0 0 2117683.014 0 0 0 0 1316691.002 0 799650.2858 1514145.316 472768.933 0 124923.3856 0 0 87505.30163 941753.5624 731463.0289 0 0 0 973635.7274 0 0 0 0 0 0 0 125235.7202 198357.8417 0 0 1287927.533 1173465.763 0 0 698172.4922 0 1154208.92 4283670.423 0 1243658.688 0 0 0 0 0 0 1025343.361 700417.0606 0 599566.6473 0 3229109.85 0 873039.4478 0 1115104.908 0 1140832.905 0 0 0 135190.6696 709840.4673 683362.6199 0 0 0 0 0 C10922;C14532 23-Dimercaptopropane-1-sulfonic acid;DMPS;Fenoprop;2-(245-Trichlorophenoxy)propionic acid;245-TP;Silvex M+2Na-H;M+H-2H2O Multiple NA;NA 232.9355 69.5 4;4 232.9451_68.7 0 0 0 0 2300371.047 1687902.885 1266585.804 1218790.237 1692672.981 0 1272489.19 1559164.308 1518169.271 1299007.249 1557482.194 1629152.087 2481815.245 1188122.456 2255536.215 1777960.185 1448931.864 1564681.106 535978.6354 2084935.596 2882190.298 2417757.584 814395.9848 1001566.394 873990.4609 0 1699366.839 0 1610248.357 1358792.791 1267015.374 1439169.812 1535861.082 727614.8493 1261109.106 730844.361 2061980.955 2014839.441 1556873.614 1748289.145 1726354.832 1091312.851 0 0 0 0 1190925.437 557579.759 425496.1743 429410.3787 1746780.14 1328482.529 1800800.384 1993528.251 861221.1262 780111.2417 1287627.944 1718837.749 0 2558115.469 2307191.406 1941609.857 1391685.478 1984035.964 2216137.595 1300651.547 1880046.559 528734.9184 1390335.738 423412.1328 1392636.384 1238975.598 2165557.759 1743250.895 1711960.66 0 1818961.613 1634305.265 1945979.635 948976.9991 2160415.577 1182108.434 1521012.843 1725401.734 1902835.172 1525577.275 1202335.481 1830712.923 576742.8353 613878.2846 1307158.792 940683.0772 0 0 0 0 559136.9072 836271.6579 2007202.305 3221716.262 1778984.343 466133.0677 0 1433833.18 3132190.321 0 1729166.011 1443929.778 2601444.362 2165718.354 2445189.711 0 0 1292678.569 0 0 610733.1287 498031.6277 1604898.49 1998562.722 0 2311179.682 0 978957.9199 1800739.348 1426331.073 1057886.384 1347630.142 428310.6257 1566667.939 1316137.019 1515624.898 1247002.411 443751.01 1066084.071 715074.6911 701156.2218 828010.5971 0 772293.962 0 0 0 910049.1202 427514.0699 620032.7079 1634048.179 1380111.895 1083189.215 1204095.984 1392802.712 1862026.106 1926029.424 2610433.883 1517897.56 1721338.326 1666076.307 2514710.227 2379586.757 2091059.07 0 1470331.814 2027574.618 475773.276 382047.03 1238361.782 0 1469760.69 0 1811053.463 1092223.712 2584077.978 1980785.133 1237968.815 0 1350218.444 769978.6163 1899089.33 1121217.718 1319176.126 2105693.17 782118.4989 415539.4504 0 0 0 0 - - - - - 232.9451 68.7 4 232.9717_108.8 0 0 0 0 0 2038936.832 0 1470427.299 0 1463145.382 0 0 2062009.814 1843476.908 0 1626128.223 1599461.594 0 0 702172.6545 1780426.669 2157407.768 0 0 1912235.22 1770125.421 0 1103179.036 1382919.986 0 1619303.565 0 1483480.202 0 1468746.351 0 1423217.039 1539566.296 673480.488 0 0 0 1961431.382 1601539.756 2196197.095 2011510.69 0 0 0 0 0 0 0 0 1006405.787 0 0 0 0 0 0 0 0 0 0 0 885216.5271 0 3315416.072 941443.2179 0 0 0 0 0 1762588.988 982879.6829 0 1516043.633 964032.2212 0 1130163.029 1939297.642 1716562.89 0 699366.042 1239599.22 1355496.541 982942.6971 1861286.158 0 0 1469356.615 1750102.209 0 285341.4179 0 0 0 0 0 0 1647201.665 669495.3924 1194323.242 0 983838.8199 1346651.96 944058.1802 0 1185993.873 989811.335 2784340.032 1043311.074 0 1076919.783 749124.9841 0 1370002.937 0 0 0 1204155.797 1027249.951 1167740.446 1907162.342 0 875736.4055 3821648.715 2854476.106 2794578.359 928835.1056 1448200.495 1172355.234 1682871.418 956756.8547 888168.9302 0 1130162.365 1193393.69 921314.7566 964204.1584 0 0 0 0 0 0 0 0 1516539.038 0 0 530432.322 966513.531 1184722.054 1038557.944 1859115.58 952115.0466 1560852.383 2138346.035 2686140.129 1341875.544 1176434.974 0 1667911.495 720236.5433 0 711761.7953 1745344.118 2838545.699 1224610.669 0 1023673.114 1879370.977 2884749.313 1314977.119 1292092.489 2392510.409 1213410.512 1682523.566 1290871.082 0 179913.124 948543.8803 848385.7241 668016.92 0 0 0 0 - - - - - 232.9717 108.8 4 232.9871_68.5 818447.8717 0 1494089.946 1647340.633 4041373.907 3450374.474 0 0 0 0 907946.1989 0 0 0 0 0 0 0 0 0 0 0 0 0 1207530.986 1299545.19 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 809260.4324 815075.3604 100790.6381 1190229.567 312291.6714 1522914.704 973035.8878 1669513.734 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 435021.6538 0 911225.2487 644257.0954 1838532.44 698529.7789 1132445.511 1113589.009 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1353918.473 0 911257.8489 488995.2173 854177.3456 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1522497.593 0 0 0 0 0 0 648163.8274 821339.9727 954417.0875 1558559.788 C06678;C07279;C15663;C18779 4-Sulfobenzyl alcohol;4-(Hydroxymethyl)benzenesulfonate;2-Aminoethylarsonate;2-Aminoethylarsonic acid;CMN 131;Pyridyl-2-thioacetamide monohydrochloride;Clopyralid;36-Dichloro-2-pyridinecarboxylic acid M+2Na-H;M+ACN+Na;M+2Na-H;M+ACN+H Multiple NA;NA;NA;NA 232.9871 68.5 4;4;4;4 232.9884_11.4 161246.699 0 0 952813.1628 2859040.46 2471687.163 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 856947.0537 822580.3814 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 631805.4465 602365.1044 0 0 0 1487665.418 475978.136 380169.1407 35338.59659 92158.51393 123642.8171 270265.8999 182349.3375 163057.6012 0 287607.1414 126375.8071 0 0 0 0 0 0 0 243592.8651 245620.1737 0 0 64277.27791 53366.85449 0 0 131719.0287 0 130575.4372 183258.1805 397454.3871 267653.5147 176226.4923 95421.30341 380113.1456 101653.9851 202196.7172 137036.4064 107858.6692 0 138121.1314 0 139598.5397 133166.2858 1305845.129 65457.48163 1416583.988 653445.8757 0 0 0 0 0 0 124301.709 123503.2955 100378.1646 132193.4966 28871.10421 198867.1096 291906.3219 313983.5753 0 145838.3499 298615.5598 192783.7765 155479.5928 106196.0012 54614.64638 0 124072.7663 114205.146 96066.09085 84839.56445 0 180198.3441 177236.1982 0 226137.5774 243569.2831 0 156733.9676 0 610321.2902 302523.6172 374272.4462 191403.7077 180510.0139 167162.0806 149961.8827 202947.0343 304008.2172 660443.0555 0 173610.9524 1362782.363 0 347069.8491 54983.55113 76351.34879 63498.28657 102370.515 104190.4749 101783.6517 64936.11968 145445.059 80494.29436 138627.5855 174593.5632 54713.68755 0 54927.4195 46451.54442 68817.83731 101701.6132 0 73222.73044 94374.99707 88678.35697 0 0 170358.5042 0 184036.6293 0 0 111841.6469 161750.9357 120728.7941 178408.3546 144380.7171 0 154248.0087 212845.1054 269861.881 216398.6689 198778.7365 122478.5895 1032037.209 0 2832889.361 C07279;C15663;C18779 2-Aminoethylarsonate;2-Aminoethylarsonic acid;CMN 131;Pyridyl-2-thioacetamide monohydrochloride;Clopyralid;36-Dichloro-2-pyridinecarboxylic acid M+ACN+Na;M+2Na-H;M+ACN+H Multiple NA;NA;NA 232.9884 11.4 4;4;4 233.0008_64 3733568.178 1298951.325 2965418.413 3014647.276 4517632.602 4280244.91 3664161.931 4393565.826 5328058.203 6627584.32 6574151.846 7289407.448 4162450.472 5369298.922 3770403.293 4185868.795 3027158.748 2683494.981 4705208.596 5787358.382 6810527.562 4616095.61 3388702.768 4146920.429 4277180.557 4190571.225 3997871.962 7682151.162 4586755.355 3644536.945 4095756.411 4191888.831 2925803.446 2956497.782 4172995.597 5993773.527 6151677.223 4259929.426 3684836.373 3809160.482 3798713.964 3462298.539 5064255.754 4604354.628 3726211.921 4060630.813 2615583.429 3016792.725 1144278.506 1057280.655 2518385.002 3319594.784 2923885.088 3567872.42 4361056.559 4813541.315 4848079.875 4127977.506 4327506.585 8965270.008 4211087.46 4541599.126 5618563.105 3889865.656 3955332.009 3451913.832 4152056.155 6392455.429 5985661.453 4919182.324 3470350.365 2907698.35 3544138.636 3165376.36 4734390.002 5673938.494 2562799.953 4802020.578 4482967.728 3567522.395 4271292.683 4237209.93 4686653.25 4418015.662 4276990.7 5453113.769 4850943.718 2971627 4694960.977 5064810.937 3498996.974 4701124.262 4446789.553 3657241.12 2688326.617 2628589.672 628868.3124 1322548.056 3525227.038 3383822.899 2764751.699 3010432.036 5138980.213 2833928.279 2575246.946 3274648.508 4763626.457 2490586.292 5072944.26 6392511.253 0 5845487.227 4210290.812 5699555.785 3838237.824 3895200.011 3352095.623 5907656.681 5752215.515 5448748.432 3148139.575 2727403.611 5305523.106 2329970.394 4056890.258 4699895.728 4235813.108 3091711.671 5287478.236 5242049.395 4696377.705 3584679.892 5056271.607 3719402.606 5760937.551 4631814.463 5959040.711 4574589.111 6408486.591 3539650.86 3726876.778 4044020.121 3107833.051 2687608.597 2203388.44 1280301.264 2403247.728 2788143.901 2413197.265 3191990.221 4305200.044 1861910.704 3606735.385 3618800.842 5223948.764 3941295.588 3131316.1 3390219.432 4432976.144 5178800.841 4480549.269 7155743.557 4473710.568 3896582.27 4780631.977 4483712.609 3904259.138 2062084.522 2868635.846 4115623.07 4284301.457 5466522.225 2650223.191 6613041.399 5927630.979 5876903.329 4734145.747 4018173.108 4766229.275 5367615.532 6108715.531 4731348.41 3328693.348 6442329.491 4463521.5 3806517.906 4174536.927 2626537.614 2695033.088 0 5594335.883 - - - - - 233.0008 64 4 233.0422_44.7 0 1654642.612 0 0 1126839.553 1179396.419 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1051870.343 401441.4662 0 0 0 0 0 2252087.018 0 0 0 0 0 0 0 0 0 0 4121363.337 0 533608.4799 654979.5051 0 0 0 0 0 0 518942.8189 312451.4483 0 0 0 0 0 0 0 0 2104811.233 0 0 2501017.332 0 0 0 0 0 0 444237.4361 338050.8944 0 0 0 0 0 0 469100.381 0 0 0 0 0 0 0 0 0 0 0 1022387.671 439227.4955 0 0 0 0 0 0 520783.8815 526009.6286 0 0 0 0 0 0 0 726119.1285 0 0 0 0 0 0 0 0 0 0 505574.4796 0 0 0 0 0 0 3441800.832 0 0 0 0 0 0 516342.1814 0 0 0 0 0 456473.9073 697307.7443 0 0 0 0 0 0 473976.0224 595513.0091 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 563011.6769 0 246920.1666 444480.8264 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 995099.8556 1810475.618 0 0 0 0 C01068;C02895;C02951;C03509;C19674 D-Ribitol 5-phosphate;Ribitol 5-phosphate;L-Ribitol 1-phosphate;Xylitol 5-phosphate;D-Xylitol 5-phosphate;5-Hydroxyxanthotoxin;L-Arabinitol 5-phosphate;D-Arabinitol 1-phosphate;D-Arabitol 1-phosphate M+H;M+H;M+H;M+H;M+H Multiple NA;NA;InChIKey=CSYVMZMEBKUDRQ-UHFFFAOYNA-N;NA;NA 233.0422 44.7 3;3;3;3;3 233.059_65.4 1118333.476 0 0 957948.4781 2334201.07 2125843.652 1086952.005 978729.4135 986544.1175 968530.8377 338190.9211 0 0 526741.7099 979833.3123 1735741.433 1578778.576 551639.0942 1150418.135 821862.9884 710239.7615 868340.7883 1503360.481 983716.1054 2103045.007 1577150.201 0 1535281.691 1073387.759 0 448513.3624 1116539.155 1115664.056 1371223.968 1230871.763 0 0 1415974.047 707816.6233 799089.0412 804247.9225 1019080.548 858917.2727 1072503.641 2033850.148 2256241.066 0 1287782.349 0 0 870617.3935 817881.9236 1768157.919 1225550.654 1291404.513 759339.4029 1017966.298 670111.8104 238303.4389 0 1340645.834 1330845.905 2786200.113 1121317.229 628593.9272 1432243.61 1238454.289 1630367.068 0 1516151.952 925097.2052 1723284.739 1304201.885 891383.5206 0 1199941.945 0 753550.5687 1243944.169 1833985.668 1408193.231 1850876.312 957627.0124 1481885.9 1810770.621 0 0 871770.9098 405172.8593 1218506.493 1255404.846 1305809.804 2434030.92 1623817.589 550637.3568 681171.115 0 0 936398.6526 0 771282.4045 1304999.442 2615330.992 974015.8482 0 1874811.418 1523253.055 1723857.273 712550.3462 0 1547391.491 1040332.799 582745.2047 1905060.709 2009125.083 1205754.907 1562149.827 877071.4179 1159419.484 0 807258.3771 853852.1435 608166.3858 1184541.493 1245445.893 727853.5269 1336270.67 938066.2731 1259294.393 0 468763.4514 1342843.833 0 1084736.978 1283925.056 865463.5405 453922.5796 371303.3892 1052929.352 1428586.38 1910820.827 1366648.957 1335045.472 1382336.485 0 0 0 0 440574.2786 1117195.856 2110801.5 1382894.358 1674951.467 1372725.001 1672098.228 1321910.731 1343306.001 0 1210591.166 694620.323 1070983.573 2055185.796 2007422.199 1194615.106 0 900957.4079 1449284.458 586076.7334 662613.3964 1153280.011 1062692.353 1430016.044 514420.7784 1218651.097 1725418.635 425663.4899 1001864.259 1219331.222 1134998.767 1593364.651 0 0 1101535.22 651957.3262 1825630.78 1485714.207 964260.6328 0 0 0 0 C18251;C18257;C18258 Pyrene-45-dione;45-Pyrenequinone;Pyrene-16-dione;16-Pyrenequinone;Pyrene-18-dione;18-Pyrenequinone M+H;M+H;M+H Multiple NA;NA;NA 233.059 65.4 3;3;3 233.0614_57.7 0 0 0 0 6142499.264 6701713.599 2120475.315 2047400.655 5252461.234 4277959.462 5426760.687 9465169.164 13437548.72 3834561.659 2897468.167 4113618.366 7078627.816 2882481.274 2342612.75 3486475.258 4514351.604 3201192.876 7279409.748 5370581.111 5305210.682 6814293.547 10728032.92 7961094.258 5315693.221 2940430.001 6844343.806 5576885.175 5661686.229 5766559.999 3392890.739 8570360.378 13467130.96 3676370.322 2370979.785 5593446.84 1953652.346 4048825.789 3582310.841 3399932.304 6042136.801 5962135.423 0 0 0 0 1765370.279 1742149.41 5396123.243 4653088.438 3656737.008 2448672.372 2910069.746 6176356.234 3263801.49 9446187.586 2817023.166 3424159.825 11866143.79 2818846.597 2076687.727 3471597.386 2893064.064 4907180.625 8058435.731 6346908.405 2260471.857 4623037.137 4370824.608 4731012.712 8412291.547 7071570.885 3882299.279 6772083.436 3516770.528 11246004.72 6361169.646 4740975.599 6379697.642 7654102.373 1534354.908 5404025.011 7930426.575 12158840.77 3404088.139 5701385.356 3384594.989 6016460.263 8032094.955 7969720.963 1351093.085 1188021.908 0 0 344536.2694 259325.1219 3806090.045 3941265.359 6252648.79 3863520.664 0 1632760.08 5656324.462 1492544.672 4327774.961 12992896.55 3552936.416 1599890.189 6295133.189 3620786.588 4569872.154 3612866.632 5896923.038 7129125.439 3554966.15 2984165.484 4178292.213 4051809.561 2668637.589 5471348.197 8298893.081 8935881.705 2286484.21 2851204.805 6936683.482 6564364.134 5548633.682 5307375.014 14956519.84 6073488.178 4987237.131 6508124.724 8538279.143 5310790.369 3117253.616 3923732.798 7143177.968 5768509.191 0 450851.891 0 0 852728.316 0 3918902.706 3935802.095 4522544.539 2365211.151 3843903.329 3281097.53 5480110.063 5002115.889 5665724.623 4592648.812 3801956.777 5184931.673 5233026.252 4523887.661 4799417.191 2276538.084 5974654.432 5280398.661 1008066.786 3594442.154 4082723.644 7134300.603 4088118.467 2961051.793 2782667.647 6897897.967 4783779.717 16848498.18 5917414.089 6543275.596 4114100.973 7402372.916 6891691.934 14369301.16 4177862.9 3116998.454 8654276.908 5940316.781 5910334.78 778913.7064 1041570.895 808887.5865 0 C18251;C18257;C18258 Pyrene-45-dione;45-Pyrenequinone;Pyrene-16-dione;16-Pyrenequinone;Pyrene-18-dione;18-Pyrenequinone M+H;M+H;M+H Multiple NA;NA;NA 233.0614 57.7 3;3;3 233.0785_43.3 1150754.284 1038738.023 760576.3081 1876667.444 2826344.199 782702.8536 1798990.612 2349868.584 1609235.287 1662195.42 2196900.377 4661519.281 8688298.521 2862225.852 1894689.838 3253191.054 2430981.915 1555711.072 2710180.224 2232822.703 2187310.985 2403818.527 1317804.98 1178150.039 2744938.159 2285213.864 2948769.305 1107390.211 2105944.062 2980451.237 3543814.022 1919493.883 3400824.486 2288015.827 4550581.842 5118344.71 5850003.481 1594996.776 1888569.394 2548130.477 1808803.592 2485933.892 985921.6885 2638193.329 1326753.39 1438402.487 774542.5578 707853.3209 742921.3007 3181820.396 1192627.857 1359682.193 1533195.586 1906307.936 3246010.049 2210571.579 1566451.345 3238956.029 4919431.923 6568544.423 1714081.5 2317931.923 4548129.518 1901493.153 3067991.054 2654252.703 1483993.266 2020701.798 2154292.667 1817557.712 1175383.478 1584680.01 2001529.642 3000809.401 1983627.761 3841945.59 3148649.129 736643.2534 307796.2171 2921571.946 1278438.268 1652137.917 2941516.745 3019959.192 3183569.87 8011046.194 1338663.024 4706878.197 1613313.163 2445823.331 2419104.081 2628866.267 818567.0468 1882808.481 777586.5123 2465199.675 4080023.465 0 0 1794336.012 2498812.016 2479295.114 2653404.877 1413431.245 7968673.752 2233511.257 2105927.36 4522283.747 2288084.381 513009.7827 1202958.623 0 0 0 4786475.432 2004257.387 3770059.878 2371943.821 1888710.609 1724477.704 2096469.311 2261474.051 1996442.557 2282351.751 2375110.757 2722325.801 4083638.043 2456601.409 3027462.458 2142078.185 2814548.249 4326216.592 3269775.689 1668131.113 4053523.319 1578276.356 4997053.086 3783784.07 2248319.526 2535486.899 1357950.338 0 3232012.343 2515675.077 3451854.211 3732751.448 2346985.996 0 2316202.915 2149096.435 1370372.436 3224610.523 2437219.065 1908641.314 1709276.192 2500287.48 3739991.11 5118424.18 3276385.814 4517023.904 2055856.518 2927771.733 0 0 0 2191242.882 1554176.967 2444418.455 1772530.983 3763214.925 7463003.27 4112279.729 4924882.163 4460609.094 1800006.11 4502189.386 1625247.644 1502317.385 1747638.44 3024926.5 0 2970349 4509318.299 2901902.818 5369899.884 1673637.714 1900185.285 0 2102096.699 2345810.136 0 C07714;C08294;C14695;C20284 Isosorbide mononitrate;O-Oxalylhomoserine;O-Oxalyl-L-homoserine;Nitrilotriacetic acid;Triglycollamic acid;Nitrilotriacetate;Benzenediazonium;Benzenediazonium ion M+ACN+H;M+ACN+H;M+ACN+H;2M+Na Multiple InChIKey=YWXYYJSYQOXTPL-SLPGGIOYSA-N;NA;NA;NA 233.0785 43.3 4;4;4;4 233.0985_86.7 473838.9308 0 0 182009.2868 568490.5513 544306.2914 0 0 0 0 568518.1568 0 0 0 0 0 0 0 0 0 533124.8444 686724.5107 0 0 547965.2267 604372.3618 0 228768.8832 642838.8918 0 0 0 0 167890.8496 0 0 0 0 0 0 0 0 242213.385 0 704780.3391 655643.0648 365645.589 205001.7072 1304951.945 0 243347.9388 0 0 0 664232.848 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327057.5405 0 0 0 0 0 0 0 0 96582.63985 0 0 0 0 0 0 0 362172.4277 927380.128 415377.7595 0 0 0 144946.1855 400386.4708 0 0 0 0 0 0 0 0 443790.6604 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 491521.9699 0 0 0 0 0 0 0 0 0 0 0 0 494802.1907 433756.9798 0 235634.8025 246381.2076 300628.3628 0 0 0 0 266202.5846 0 0 0 0 0 0 0 0 0 278073.6647 0 0 0 0 1905168.882 0 0 241881.9467 0 0 0 0 315313.9517 0 0 384336.1569 0 0 0 0 0 0 0 0 337468.2133 439537.3664 0 0 0 632689.9053 - - - - - 233.0985 86.7 4 233.1131_60.7 0 0 0 0 1544902.126 2087968.432 185291.992 0 4313598.741 1424766.379 1391864.551 10524007.66 81035152.54 1556560.208 0 1724903.687 4194664.996 0 0 0 0 2449783.806 5274918.606 1031681.575 2084504.536 1795178.95 0 3846671.527 0 11306883.42 4862178.784 2703273.245 11606578.67 462659.5515 0 10838006.28 5072609.706 1256748.196 0 917690.5416 0 2775135.758 0 889832.8269 2086983.294 2066504.491 0 0 0 0 0 0 0 0 0 0 4093723.22 909427.8486 1436056.711 11536677.73 0 0 921806.5344 3302719.371 0 0 860671.8472 1914893.92 809066.0142 2319701.466 1469065.63 1058088.529 0 0 2152151.383 1777688.062 1096584.226 1264899.874 1789774.714 2716803.777 1330566.544 1089665.026 3268054.001 2939757.041 0 73057958.16 514638.3819 1622914.914 1687550.595 2908592.666 1831433.657 2408261.404 1021294.542 473463.6603 0 0 0 0 0 0 0 0 1790067.218 1847610.936 18319574.84 0 1930183.436 0 0 3698392.513 2431398.315 0 2124550.69 1654691.537 2957293.291 1676338.211 1500487.012 1597382.727 1844199.017 2004781.708 0 0 1805046.66 2503551.585 7338128.42 1873239.896 1581951.316 1400688.029 5600983.273 78924996.55 2382813.587 2147309.339 6159731.583 1431340.924 2916091.221 1528182.373 1861398.84 1406812.184 2632072.99 1623154.226 1487697.723 1318223.64 0 0 0 0 0 0 0 0 0 0 0 0 2123350.06 0 21596156.24 37560277.2 3689860.14 12371860.21 4849521.262 0 2992337.254 0 0 4514679.38 0 0 0 3676576.918 12529599.44 0 0 7929061.44 8788115.141 16341283.73 1492259.263 0 2383966.221 3092501.896 5633132.211 79913.34656 0 0 2754657.378 0 0 0 0 0 0 C01410;C03415;C04390;C15767 Boc-Asn;N-alpha-Boc-L-asparagine;N2-Succinyl-L-ornithine;(2S)-5-Amino-2-(3-carboxypropanoylamino)pentanoic acid;N6-Acetyl-LL-26-diaminoheptanedioate;N2-Acetyl-LL-26-diaminoheptanedioate;N6-Acetyl-LL-26-diaminopimelate;N2-Acetyl-LL-26-diaminopimelate;N6-Acetyl-L-26-diaminoheptanedioate;N6-Acetyl-L-26-diaminopimelate;N-Acetyl-LL-26-diaminoheptanedioate;4-(L-gamma-Glutamylamino)butanoate;4-(gamma-L-Glutamylamino)butanoate;gamma-Glutamyl-gamma-aminobutyrate;4-(Glutamylamino)butanoate;gamma-Glutamyl-GABA M+H;M+H;M+H;M+H Multiple NA;InChIKey=VWXQFHJBQHTHMK-LURJTMIESA-N;NA;InChIKey=MKYPKZSGLSOGLL-LURJTMIESA-N 233.1131 60.7 3;3;3;3 233.1264_72.9 1165246.435 2026413.049 6594804.914 6459551.416 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4858298.516 4455937.122 1459703.993 1091341.79 5599499.492 4511877.086 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2933749.286 3044099.144 0 807681.1413 4084774.239 4106980.36 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1143519.863 1944991.663 3159194.38 334651.0173 2137204.583 3477391.825 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3293466.745 4774030.871 7402157.775 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2789230.867 3258310.687 908610.5911 1981555.946 C01598;C07617 Melatonin;N-Acetyl-5-methoxytryptamine;Aminoglutethimide M+H;M+H Multiple InChIKey=DRLFMBDRBRZALE-UHFFFAOYSA-N;InChIKey=ROBVIMPUHSLWNV-UHFFFAOYSA-N 233.1264 72.9 3;3 233.1525_25.6 0 12917630.21 4993277.727 3965619.469 1034025.015 1075021.454 0 0 436505.7417 0 0 1584764.183 0 0 0 0 39226.43289 0 0 0 0 0 0 0 685786.8478 790548.5714 0 191622.1441 0 0 0 0 0 0 0 0 736161.1521 0 0 0 0 0 0 0 721090.066 468830.3153 2688320.14 4275740.917 11803171.53 12999240.08 3349347.306 3605017.738 443359.8964 403270.74 397785.5732 306779.1263 324086.6575 302576.0852 192383.2101 346749.9774 239564.8526 314275.1907 307332.4801 399838.7227 288895.8041 404185.1288 253565.0824 235701.5748 329693.6263 395943.3917 195992.3939 279554.9356 367027.378 316469.6653 273608.7864 137634.6948 240540.1423 222366.8849 165166.5956 371706.8453 285451.5482 143176.1003 0 2117131.274 0 0 1363972.181 166987.7969 339975.9829 189593.1297 199398.7687 162815.3519 189378.9565 0 906681.0737 985992.786 12888856.05 12797074 707516.9443 1226522.607 286605.5726 443594.79 2579091.749 239645.9412 0 188788.7447 814419.3747 399414.1531 0 222713.88 263538.5628 225364.0694 0 301683.0339 0 242294.1937 268099.2805 264723.715 314219.2575 252141.4896 265927.9944 285743.6437 461943.7074 286162.0182 1179657.401 0 0 321506.6729 693183.7441 0 282125.7212 0 1521467.182 297234.4153 0 229366.7124 254756.8144 284533.0693 237953.8004 135463.6714 447166.4685 210501.6061 249742.6155 1161748.648 13492028.9 7482528.837 1887674.61 278376.4414 304601.5905 117237.1118 252812.4911 149476.9293 138000.8669 174356.7564 164199.7432 0 0 0 173603.8604 0 183681.025 0 0 0 0 0 0 123843.1757 115869.3807 0 0 192810.0505 177814.9782 0 99662.92628 2006651.246 0 999694.8986 0 0 0 0 0 153549.7285 268884.4906 290941.2795 207487.2734 633266.8584 912408.1544 11576932.59 205772.3292 C09289;C09382;C09383;C09384;C09408;C09454;C09466;C09484;C09692;C09710;C17488;C17884;C17886 Alantolactone;Costunolide;()-Costunolide;alpha-Cyclocostunolide;beta-Cyclocostunolide;Eremofrullanolide;Frullanolide;Glechomanolide;Isoalantolactone;Isovelleral;Pinguisone;Furanogermenone;3beta-Hydroxyatractylon;Atractylenolide II M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=PXOYOCNNSUAQNS-UHFFFAOYNA-N;InChIKey=HRYLQFBHBWLLLL-GYIATTAWNA-N;NA;NA;NA;NA;NA;InChIKey=CVUANYCQTOGILD-UHFFFAOYNA-N;NA;NA;InChIKey=ZLESWHXADLWJPV-WULJGHCXNA-N;NA;NA 233.1525 25.6 3;3;3;3;3;3;3;3;3;3;3;3;3 233.1577_42.9 10309299.92 15405471.68 7575375.501 7454662.122 2154203.612 2921180.042 227792.0779 499221.5058 15890858.49 607705.533 3609557.824 3378206.269 3375049.445 999368.0509 2604836.231 3051162.405 2451204.296 560467.8142 2100534.423 1890365.336 1778491.225 2543473.16 4702151.021 1150319.744 2200452.424 2588195.587 3525085.836 6058554.164 1361204.233 5513644.683 1460404.713 1083200.89 6337729.368 5311757.792 1834853.365 3404316.062 4740663.588 4259894.326 646281.3795 3397023.039 1908867.826 2446310.596 384763.5271 0 1384909.142 1609750.855 3926356.241 5412382.722 8982160.213 13813626.85 8445530.082 9718680.609 1584210.542 2308552.898 2022096.87 1659007.647 2692789.071 1651218.572 0 3243223.329 2436437.266 2138502.277 3584254.762 1377435.645 850973.9154 2420015.808 2651787.31 16094895.54 5382141.283 2016428.832 1530588.387 865790.6988 1567418.489 1568883.573 2680841.514 5235637.831 2298420.842 3547432.484 2588181.337 2890143.454 1901336.153 2708217.748 2625474.682 2372923.53 1949814.455 5667179.168 0 962288.588 1026530.748 5276558.473 1419894.255 3088981.038 1930657.597 2026398.238 5131618.519 4841470.134 13412128.38 10936745.18 7155932.046 7533904.722 1198143.259 958529.0976 3904645.384 5361779.469 4381152.841 998588.59 2196651.694 1337626.232 2513112.869 14503995.39 13591632.15 1035021.831 742947.8936 3244478.436 2232630.957 1364881.525 950330.1316 1321193.642 3976739.549 1969532.805 1050990.175 922196.8358 1904268.402 1684099.936 6404392.111 2646843.045 915339.2621 2688593.933 8986187.544 4034902.488 1765189.344 3213870.732 3329913.784 1781641.616 3312089.313 878140.9786 245832.202 1113726.256 2179966.657 608112.941 1181432.549 1815422.452 8959647.66 4798212.873 10972801.03 7014002.54 12383273.42 10917668.64 1508003.949 1715844.651 3857725.136 1710870.146 2575960.443 1549035.449 2688648.413 1191735.001 0 0 1884366.862 3497877.664 2330039.176 1700271.672 0 0 0 4413099.977 2014195.092 1398937.022 1637976.058 1851296.234 3678802.555 3312074.394 2309547.458 1348381.067 2005517.283 2221120.443 1446299.57 1536119.791 2052234.371 1822120.236 2537225.793 2246042.262 1522642.783 3847838.053 1929155.583 1958728.408 2068979.653 6690180.639 6134835.682 10243924.24 17183521.15 C02862;C04301 O-Butanoylcarnitine;N(alpha)-t-Butoxycarbonyl-L-leucine M_[+2];M_[+2] Multiple InChIKey=QWYFHHGCZUCMBN-UHFFFAOYSA-N;NA 233.1577 42.9 2;2 233.1715_114.6 545585.4219 0 1461080.852 1367910.758 1569973.256 3503048.526 4023888.667 6267345.699 7535220.179 10732789.64 8676695.493 8197935.292 12022064.84 7861299.481 6020366.972 11332757.25 9074498.874 5388141.732 8621004.201 7270316.393 8935476.614 9829009.979 6456731.589 5995273.638 4054700.806 4100545.024 7387143.994 8824955.527 9349642.863 8567994.886 10386075.75 9461179.626 14759599.72 10001334.16 11653633.4 10479533.28 11504121.38 10107260.87 8333455.935 8103379.175 6875331.419 10253245.83 9999899.394 8934764.528 5816814.341 4377411.742 2013870.668 2113389.132 3171252.141 1982357.246 1384014.502 1389215.973 2300203.721 2428601.241 8638436.554 5404472.018 6462801.116 7643891.834 8067771.381 7992695.664 3737612.926 4389008.239 7262840.05 4629777.632 7805459.707 5541974.777 6601814.732 8048784.92 7594616.662 7788791.045 7002843.129 7890368.685 1919703.093 1785439.264 7720733.432 11861770.78 7317611.556 6575218.158 7171759.748 9617042.411 7752357.909 8849996.71 11304650.04 14114084.91 8990226.32 15477628.55 10585424.99 10274914.57 8684612.361 13551124.75 8126965.837 11047143.98 5551468.769 4778927.24 1426282.481 1422848.668 2299032.388 1690742.884 964335.2772 1154036.379 1701398.275 1703271.422 10282763.53 6061210.163 5969057.624 8222825.275 8642765.187 7867567.091 7166153.634 6849158.307 9891239.261 6888843.344 9726149.671 8456945.13 6724683.972 7302460.512 7835570.728 8053890.235 9042035.969 9454513.167 1679742.039 1477572.465 8861535.025 8290745.126 12861893.06 11680425.78 8032873.425 8675104.463 11446595.77 12913805.04 11713412.43 10751050.59 10007096.61 9037919.749 9936354.009 8771653.526 7936664.731 9614236.925 9197778.256 9257381.768 4491809.823 3672467.716 1380608.665 1012005.501 1770615.092 1856969.254 1536819.251 1594203.508 1801500.944 1784912.18 11063075.89 4899332.924 5142645.293 5161329.356 8976927.599 10677370.57 7024084.752 9811963.275 9656644.132 11396642.53 9170117.839 8355862.598 8663725.052 9800740.379 6869341.61 11264451.15 8542450.481 1975220.624 1770530.407 9494554.737 9024722.814 8060794.96 5384151.26 11321642.45 11244845.62 11220440.93 10054509.55 9759470.196 6402811.044 9469770.933 11187197.53 10183831.67 9302866.969 7316136.706 7893916.414 3611893.569 3476961.433 1873449.548 1566984.317 2198326.77 1724236.59 C15107;C15217 3-Methoxyestra-135(10)16-tetraene;4-1-Ethyl-2-(4-methylphenyl)butylphenol;3-(p-Phenyl)-4-(p-tolyl)hexane M+H-2H2O;M+H-2H2O Multiple NA;NA 233.1715 114.6 4;4 233.6186_79.6 0 2698301.032 8688122.614 8601357.413 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7386377.3 7359086.592 2466755.943 1135425.358 5974440.136 7664308.503 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5956469.509 5604539.702 1118620.606 1236987.568 6147341.83 6131110.924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5477873.818 5300841.941 1289119.643 1096631.753 5612136.883 5538051.16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5753110.29 5892541.332 1412950.593 0 C10582 Codonocarpine M+2H Unique NA 233.6186 79.6 4 233.6732_116.3 0 652988.4684 522117.9555 0 1257362.637 1335872.234 633129.7966 1218418.856 1537656.699 2812983.189 2329042.007 2148301.636 2526470.106 1613790.409 1531071.728 3099681.767 2017275.482 1143737.799 1766834.842 1711232.79 1931537.916 3485121.463 1514481.393 1250924.418 620365.877 1938254.776 1882557.986 2436928.946 2418120.887 2058931.907 2522491.897 2195367.163 2311575.409 2181345.64 2462942.419 1628024.496 2749643.651 2643767.709 1603346.249 1859389.845 1715804.374 2226256.868 2653527.605 2443015.015 1504894.521 2257327.026 417213.1476 271800.0512 547415.5835 0 397823.9972 0 968761.9006 773072.6397 2123101.176 1240320.883 1543239.696 1866556.162 1733178.419 1881979.334 805481.1508 1569156.023 2221671.836 2002168.902 1802428.379 1179862.687 1472762.658 1709759.126 1791665.245 1891514.331 1512004.796 1997335.232 555125.522 434820.551 1786818.87 3276067.796 1986463.577 1410368.03 1839716.086 2485064.24 1867307.337 1993973.208 2841305.352 3311565.706 1806435.704 3379278.907 2721080.316 2178470.546 1919028.295 3658427.985 1854908.452 2650865.846 899138.7356 1753384.441 484896.7587 465402.209 352002.3296 383826.4259 365481.115 301320.7863 408401.8198 457066.2135 2830767.677 1339647.791 2573140.599 1872523.203 2101406.519 1822620.831 1887154.262 1824649.635 2367648.497 1701789.121 2585099.814 1980046.01 1601682.793 1867684.897 1944513.62 2113537.886 2376664.031 2230173.696 475550.449 429405.6834 2007444.514 1892088.454 3334407.237 2887767.856 2082066.268 2195097.004 2283005.192 3530494.88 3025170.188 2320900.564 2021098.987 2225294.884 2578403.907 1949019.963 1840035.442 2283525.13 2343108.862 2213751.176 985751.7393 646180.7332 490554.2937 533312.9727 506078.3932 558987.9105 513405.7844 753914.1216 544856.0691 526832.8663 2584864.952 1235257.519 1128224.136 1301491.647 2308991.232 2034511.324 1515595.763 2203817.66 2443825.44 2826725.212 2588602.027 2309088.621 1789863.79 2572884.39 1155346.032 2928865.073 2137041.437 574318.7855 455193.4887 2110072.082 1223044.481 2628302.082 1387424.133 2924664.092 2224352.027 2627926.14 2673972.87 2270168.025 1656350.09 2513903.456 2872669.667 2561801.27 2333339.468 1564274.433 2071534.409 1680300.044 1038871.873 384501.8189 0 559965.2887 414252.5127 - - - - - 233.6732 116.3 4 233.8719_225.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 632807.4345 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 99707.27657 591787.3585 0 822826.0254 644271.2446 406074.7513 876236.2845 797621.402 902797.6002 641850.9389 542346.6508 1871897.71 991010.1748 1242741.525 1005791.419 832078.6924 524149.9474 315415.5773 995753.9483 732299.7631 946821.9601 1018337.696 938938.0099 733255.3157 659367.3722 1526794.603 1604363.027 808083.0996 1360233.77 819595.2637 778742.0237 920401.893 1059400.164 200587.6567 785539.4336 1541718.538 1076875.232 371426.0297 1366456.085 1120157.917 616708.683 573696.9523 396559.7883 59707.78116 318285.7623 620218.42 313916.5351 315027.9682 1089751.618 1029109.234 408603.2637 942564.9447 1204631.493 638878.8758 220474.5818 1350814.375 1134697.989 531551.0851 764048.0737 1148224.957 0 156937.9644 1824833.532 1819711.032 1603367.815 711900.48 925150.3816 797555.3245 1171898.595 873377.8594 665215.4461 730847.3608 728770.873 647947.6339 995674.2409 904060.7143 0 581017.4953 685934.884 950229.1404 905710.5444 1157426.871 0 974294.424 1436440.912 554419.2689 923472.4304 535493.2461 493884.5267 283493.8464 509662.8546 781868.2503 683256.1216 284608.3665 362035.5481 441533.6426 1328580.264 1558123.72 912382.3492 2024547.662 1979542.024 1135577.79 804563.8901 483138.4615 756893.8354 582217.1063 848415.5455 947772.0479 620354.4203 505827.8421 543493.4332 0 0 223804.8532 751971.9441 1396410.242 1686907.413 803725.3951 667783.9297 638389.7644 1124359.961 643916.7503 603448.6074 291879.0283 477669.2701 431947.5532 302877.5873 954393.9518 0 1031579 578345.8345 854032.081 701974.0772 725583.0872 657510.1823 529058.3306 320471.0583 484826.0896 1380431.362 - - - - - 233.8719 225.7 4 233.9129_18.2 0 0 0 0 84213.513 72612.1103 95581.60573 68630.97039 62694.3852 99666.19683 68347.02445 60945.45772 81698.89294 82097.57098 101596.3882 0 83432.30916 84624.4975 87280.51366 74707.02879 97819.58682 0 96800.71445 83154.13188 101060.0316 93517.45339 75372.85957 84040.70979 80974.60648 0 56162.98777 89898.32852 92035.55046 81225.09422 90027.80274 109981.7026 81200.73768 57091.61276 0 0 0 0 0 0 0 0 51699.07567 0 0 0 0 0 0 78748.68168 73295.0971 19629.0781 54534.68988 0 64589.19994 0 0 42827.63623 0 0 187641.0667 186240.9509 129030.7696 160754.011 145673.8355 147836.9572 143936.0896 112582.906 232159.9168 151344.8767 95330.7071 117778.9761 0 0 179629.5049 185984.0723 157569.0972 139237.245 213543.209 118169.3808 60650.18206 116324.1782 134890.6548 76270.18422 127489.4977 127213.5439 0 57622.32036 0 120772.5025 116179.2071 65530.87637 31409.88899 72192.63883 53301.31267 53640.63848 84052.50169 88961.41513 82681.69838 83983.54193 83528.3102 84237.36737 87362.81352 87635.49039 114054.0118 761588.7323 96335.12317 86604.37776 100448.1412 98643.14682 96737.20602 93288.48818 98050.23881 89213.53786 0 0 0 84547.01738 56794.78746 0 82929.44271 0 85847.64471 0 88539.6295 0 85161.69575 0 0 85746.21183 0 0 88490.49415 74655.36585 70794.71377 83861.55491 87909.86998 86858.68969 72917.26363 73443.88756 87519.82772 100154.7551 90552.17718 54747.5748 55645.95342 116558.902 134992.11 74584.37092 84166.90489 202374.6181 0 87446.39801 133903.5711 164397.0496 161437.7452 155501.6622 122530.9612 129891.7041 82372.20343 125919.925 0 81648.56665 84419.7666 142983.4653 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 37025.15491 0 0 0 0 0 C19224 23-Dibromo-1-propanol;23-Dibromopropanol M+NH4 Unique NA 233.9129 18.2 4 233.9484_242.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 445328.4186 0 0 0 0 631815.8419 0 0 0 0 0 0 0 245227.7372 0 627777.2728 0 208775.5851 279126.3189 0 0 469325.5932 570199.0054 413909.7572 293526.8387 193356.1476 0 0 0 0 0 0 424629.9903 71959.8489 0 0 0 0 0 0 0 0 325680.2472 0 0 291170.6853 136308.7613 0 386506.0552 0 0 0 0 0 483810.534 160480.3887 442108.679 0 0 813019.8823 563086.3795 453875.507 0 0 0 526133.9675 580966.7243 0 0 0 245350.8916 236922.3597 391058.3318 0 0 0 635551.331 624048.7453 0 0 602079.3374 329415.1322 923071.9085 61111.60161 0 0 0 397989.8417 239793.3815 519437.2227 334007.3894 0 0 485426.7642 593727.3979 0 721301.725 631373.6573 203308.2261 83833.32909 0 0 0 532329.6681 235432.1792 0 0 0 0 0 0 245179.3899 449267.0255 635147.1052 0 0 169103.6084 614972.999 0 0 0 0 533226.1522 0 0 0 0 297806.041 456785.8838 547422.5668 318338.9194 130755.6985 0 0 0 0 - - - - - 233.9484 242.2 4 233.9681_112.7 0 0 0 0 3748303.71 3933946.945 738132.5809 2644083.691 2643241.447 4446472.7 4289856.233 3168147.618 3509909.931 3149567.253 1398810.908 5376235.338 2894968.969 863581.8518 2286111.899 1351098.91 2660231.411 6140049.671 938607.5282 1174865.852 3428724.097 4146656.822 1421222.408 1943308.8 3261754.902 2467036.16 3053681.515 1693433.22 3646618.421 1991133.125 3166368.624 2915878.77 2593101.364 2645073.08 1120737.127 1503584.98 1637877.819 4300125.234 6051512.019 3461351.129 4555346.497 5028981.855 0 0 0 508714.458 0 0 1153825.09 1185901.433 2990019.77 1542766.547 2171109.612 2484340.788 2264792.587 3019807.996 478101.1778 1267593.787 2944064.405 1923629.132 890932.4892 912439.4225 1440219.788 1684987.667 2043864.171 1809906.556 1446640.864 2640512.674 556182.4233 580373.773 1810854.6 4773368.257 2499069.633 671241.6552 2286992.191 3708039.257 1533263.901 1873021.518 5449259.572 6546661.499 2403300.108 6219441.977 3580041.36 2470687.246 1900283.335 6790786.245 1718611.627 3090752.435 5313221.237 4222784.444 0 0 0 459007.0109 0 0 816529.8927 757133.8749 3258469.981 1143870.023 2757770.421 1489973.195 1793647.245 2094465.062 2258699.899 1805813.195 2765476.167 1491667.508 5882037.143 2368385.619 1308857.105 1811013.111 1569868.083 1634153.301 2337457.934 1965229.59 664839.8699 656117.1185 2419952.388 1823323.974 5113947.798 4699903.409 1967357.6 2715814.684 9695693.924 7048394.622 6556619.91 2644524.789 4340062.432 1801719.322 4660810.171 1519979.961 1617819.063 1933676.557 2800620.184 2265484.986 2383933.929 2228374.584 590956.1525 0 461409.7037 619900.851 361657.1492 391141.869 587556.7429 539971.5383 2718100.078 838108.8934 844650.9352 758325.546 2257946.821 4193156.428 1937643.598 2839846.988 1706730.242 2652855.98 4536035.701 6558138.721 4600637.604 2807426.862 1783205.22 3275754.174 1522903.751 585821.5247 565207.9562 4910061.532 5034774.995 2015585.354 870655.4523 3016720.993 6056975.031 7540342.955 3391411.455 1687478.664 7091773.48 2362177.635 3389427.33 2561477.764 1644127.244 1195042.536 3337804.193 2138056.283 2310548.691 468668.8257 0 481338.3732 0 - - - - - 233.9681 112.7 4 233.9819_51 1265640.71 1190278.906 2038591.428 1984815.144 2823509.865 2507549.197 582846.2365 599763.4759 656978.0109 1176402.076 2471500.539 4220487.807 2738775.127 860813.7747 2456757.428 533931.0068 880656.4678 903100.9163 862795.7627 612702.0373 1255963.975 817589.7579 697127.0187 685940.2821 2085901.853 172653.8149 1736744.217 2660922.467 1765510.546 4363455.958 769694.546 1589623.879 739178.4205 2021206.004 4145657.812 0 595846.3944 788096.9455 562208.112 1460876.283 520149.866 645463.7736 589557.9743 562710.2629 3418181.032 1193698.273 1558504.209 2483945.061 1672016.81 2970850.119 3539258.319 3694583.796 259761.4517 160761.7727 152064.3175 982985.5538 198810.0748 580721.2124 2045896.195 2087648.629 2535196.47 634777.1687 1169735.77 0 2343001.469 2672331.983 1682972.615 1706583.029 1740617.931 1095050.938 2016751.647 2542718.598 166816.9217 124890.8763 2725121.448 1114404.605 1129864.004 0 1344553.112 0 793562.5226 1128963.259 565208.423 0 138935.9598 0 2126594.589 970653.7016 1950720.505 1790758.008 2694060.639 3332494.132 428870.8682 659141.9565 2275222.59 5226289.325 1213873.362 1589759.272 3491709.631 2527878.492 325184.9163 353080.3458 0 2750407.724 0 3261063.288 212251.5601 0 0 0 0 217373.0533 0 730497.1883 3507576.397 1213563.606 0 4306093.834 723626.0146 2475350 912402.1635 629233.5707 236411.8826 1191564.947 1284093.063 492703.9763 0 2800728.776 0 559856.0025 720906.0927 1942158.742 0 0 0 276658.9038 1454993.715 2190166.642 717989.7505 607959.42 527805.784 1245401.174 1030827.798 3231320.384 3233420.25 2653789.595 2684072.94 2098801.254 538474.5109 906712.7912 828931.2141 930086.0613 1418377.405 1389036.759 1549861.329 424631.7303 2066099.478 0 1773899.037 359371.9657 573448.3778 670986.0015 0 0 0 2164728.692 3209493.255 650149.212 832227.2563 498019.2934 676091.9317 3439622.559 2007774.462 1773248.592 492010.4399 0 695264.7474 3561177.517 0 1154805.482 3250648.052 0 2449138.043 3257919.935 459376.3036 161842.5536 248889.0382 1730263.701 1400891.961 2556121.371 2764267.417 C11327 2-Pyridyl hydroxymethane sulfonic acid M+2Na-H Unique NA 233.9819 51 4 233.9877_69 1113520.237 619921.0216 1069751.523 656010.7964 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 958703.4784 736207.8404 606170.6208 808379.6468 1128650.344 1322039.389 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 896227.757 1812713.469 733604.3761 437891.6682 1130646.999 1031156.858 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 528952.2532 1167806.041 613601.695 361071.7863 656388.4052 683659.8169 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 783548.2182 695998.6674 847029.0313 1605452.66 C05720 Reduced 26-Dichlorophenolindophenol;26-Dichloro-4-(4-hydroxyphenyl)amino-phenol M+H-2H2O Unique InChIKey=WWAABJGNHFGXSJ-UHFFFAOYSA-N 233.9877 69 4 234.0109_124.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3995990.617 0 0 815436.4666 2464947.266 0 0 0 0 0 1774741.051 1559575.731 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 954719.3976 0 0 3074866.29 0 0 0 0 0 692619.8594 443340.5125 0 0 3431009.169 0 1389516.47 0 2818792.642 693063.5859 0 0 3673265.549 400532.6742 692636.6038 0 0 0 0 0 0 0 0 0 0 0 0 789897.8761 1824912.992 0 2774149.294 2812596.074 0 4298606.49 0 4065220.402 0 0 0 873976.0715 0 0 685766.5094 0 0 0 0 0 0 552399.2434 0 0 0 0 0 0 0 0 3199597.083 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1385544.533 0 0 0 0 0 0 0 2293529.451 0 0 0 0 0 3017839.242 866906.0627 25187.46138 0 0 0 986510.8407 2577031.236 1831724.73 1804207.065 0 0 0 0 0 0 - - - - - 234.0109 124.1 4 234.0376_192.2 0 0 0 0 2357938.831 2129113.482 0 0 188451.248 588418.8395 482491.0751 0 0 0 0 376652.1697 0 0 0 0 774650.9674 1180278.504 995097.2832 0 2164819.317 2105532.547 0 302597.7762 0 0 456947.1626 241716.2817 0 0 449571.106 550110.0257 543772.2738 524279.7177 352569.3158 551004.8634 363401.0746 782183.4159 0 679399.8623 1909325.262 1304781.584 0 0 0 0 1702524.711 1722788.095 615130.1705 523809.3227 727401.059 0 0 0 0 0 0 0 499367.0949 0 0 0 0 0 0 0 0 0 223072.3169 186336.5424 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 598007.9396 0 0 1241662.175 1209891.046 985768.112 1056152.276 0 0 0 0 437333.4551 274888.274 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 390586.5999 0 0 0 329020.1146 0 0 0 0 0 532152.073 0 0 1073241.385 0 333667.2227 0 1140023.411 339534.954 0 521258.1684 882253.4188 1418049.722 2190835.627 1657507.055 0 0 0 0 0 0 194147.3588 0 362890.1651 0 0 0 780857.4566 888047.7228 444644.0072 865198.0903 0 0 1175449.696 1411661.771 0 683478.5009 748880.279 780630.7345 535719.7278 0 0 0 0 827824.2062 0 813329.8242 1035565.019 2296972.476 1495530.966 538143.1355 0 1380854.911 1928449.683 0 610389.7628 1093240.251 404698.8061 1414116.128 1275266.455 0 0 0 0 C01424;C03356;C03393;C04720;C05654;C08538;C18975;C18976 Gallate;Gallic acid;345-Trihydroxybenzoic acid;345-Trihydroxybenzoate;Pyrogallol-5-carboxylic acid;3-Phospho-D-erythronate;4-Phospho-D-erythronate;4-Phosphoerythronate;DIMBOA;24-Dihydroxy-7-methoxy-2H-14-benzoxazin-3(4H)-one;24-Dihydroxy-7-methoxy-14-benzoxazin-3-one;5-(2-Formylethyl)-46-dihydroxypicolinate;5-(beta-Formylethyl)-46-dihydroxypicolinate;Betalamic acid;Demephion-O;Demephion-S M+ACN+Na;M+NH4;M+NH4;M+Na;M+Na;M+Na;M+NH4;M+NH4 Multiple InChIKey=LNTHITQWFMADLM-UHFFFAOYSA-N;NA;NA;InChIKey=GDNZNIJPBQATCZ-UHFFFAOYNA-N;InChIKey=OJYGBLRPYBAHRT-UHFFFAOYNA-N;InChIKey=YQDKULBMDMPFLH-ORCRQEGFNA-N;NA;NA 234.0376 192.2 4;4;4;4;4;4;4;4 234.0825_75.3 151740.6571 188326.5572 110480.591 234112.4778 0 0 759469.8016 0 531161.3403 261994.1106 0 0 0 0 0 0 0 0 0 0 89932.65407 0 0 0 0 0 2563303.801 0 0 1907059.469 185747.1212 0 0 2069921.458 0 687896.9783 0 1279907.292 1399420.836 172456.1006 0 0 0 388544.3131 0 0 159502.9932 132376.8662 0 269111.6929 121361.1866 131208.5887 0 0 684669.2923 0 295779.2688 0 0 444614.8143 543063.2077 1040247.167 804423.3081 521242.1401 292984.6213 86229.47851 503971.6234 381904.9241 2576456.362 515399.0492 0 97672.19819 864589.0398 1269205.724 831458.7639 286442.5585 0 144652.9473 317135.9397 1338180.114 0 460292.9069 2983053.605 0 0 0 0 668312.6886 0 0 0 1493091.259 0 0 255612.5657 0 239214.0071 268723.0513 220615.2595 253401.3333 0 231539.6005 0 414029.5706 0 0 590013.6582 200949.5381 0 1075806.183 228862.2234 0 0 1077322.728 0 851190.2725 695002.412 2097803.958 416205.6715 0 0 0 0 0 1073627.907 297029.7638 0 359052.1532 853863.1321 0 0 663746.7699 277478.6533 0 328226.3437 0 3124065.592 0 0 0 0 160949.3367 164208.636 175069.0627 268751.4949 199359.6029 206999.2779 197761.9309 1041403.491 170297.605 1830688.507 0 135533.3656 0 342441.478 0 0 415516.9607 130400.2575 540941.4861 0 0 0 2407228.322 0 0 2944075.208 0 0 0 0 370786.4405 207465.9542 138177.093 0 0 160991.6777 407175.9493 0 0 1840407.403 660312.1103 392500.6013 3240561.691 38096.02851 110192.053 0 148161.7169 205509.0208 215699.2202 441865.3288 C19347 Bis(1-aziridinyl)morpholinophosphine sulfide M+H Unique NA 234.0825 75.3 3 234.1337_12 6863411.961 563933.3147 204828.5237 264105.7713 716212.1638 8813960.813 0 293517.5619 241071.5457 355078.4457 158680.8174 260077.4327 8140343.901 412924.7313 1196383.559 306595.1777 240600.3886 342346.8189 138010.0295 142131.8342 267838.9534 70424.12865 1037646.797 271932.3357 7659574.54 11713113.43 6202592.266 251313.4734 464026.1461 103709.574 171382.382 310986.4493 281149.4148 123609.6757 2266697.259 209023.0243 101346.6829 83079.78002 0 95666.56157 0 225185.5712 2257539.758 185927.5811 0 1763719.018 0 3440497.173 0 658345.0487 518095.6137 525246.9787 586470.3975 514246.1477 584014.7162 1001181.152 582394.578 543922.966 501581.7516 532686.0772 547921.1509 527745.6016 530251.988 457937.2454 614786.1832 543454.732 601718.5721 561649.3844 518521.6339 551612.4362 534471.6743 517899.8288 567841.9614 352453.0953 551324.9454 564553.4058 576411.6146 486534.2141 573838.7535 585599.1911 564110.1605 599737.19 549049.2795 572313.4751 541636.6253 40825213.1 528166.7697 553869.4213 533102.8782 542297.0052 596972.6684 566513.1957 619751.4048 692883.7374 543332.9426 541792.8651 522867.3551 529933.9799 466168.5255 459437.1217 444799.5206 412130.1985 486256.6791 492761.0105 488824.3644 478008.6495 460406.0544 489724.4956 510007.3604 935674.2177 1554232.112 535084.5793 498901.7543 498249.3631 490427.1962 473968.3931 464428.0906 491598.7264 467374.0486 479155.4329 405055.6027 531070.9733 470911.2105 495293.0713 445658.8603 473841.1238 497490.0984 516466.2773 476118.646 40836098.59 460483.5582 465857.9667 477150.1256 470517.981 422442.0031 489793.0252 483970.9986 484904.0349 446892.3935 484476.2686 847919.5882 546320.99 483140.7568 498955.599 486039.6687 604256.0222 486309.9732 480298.4528 594456.0848 294592.7492 497032.5126 633925.8297 590436.3105 537479.0471 524560.2625 603427.6593 555984.3333 532830.6972 599476.2085 490807.5403 1242310.73 534205.6475 551746.3952 504830.8088 433782.9119 454470.7786 548279.8051 562643.2772 468935.0866 497654.9627 543996.6322 531750.7156 506016.8095 531372.8163 507248.5162 453373.834 483638.291 539162.631 552717.5304 494935.2186 532868.3929 473988.6652 578661.5901 1836410.377 568687.7813 454832.6572 487216.5545 525622.8098 501521.1271 511008.6614 47124305.05 C11135;C11136;C11913;C18760 Androsterone glucuronide;Androsterone 3-glucuronide;Etiocholan-3alpha-ol-17-one 3-glucuronide;D-Mycinose;6-Deoxy-23-di-O-methyl-D-allo-hexose;Prosulfocarb M+2H;M+2H;M+ACN+H;M+H-H2O Multiple InChIKey=VFUIRAVTUVCQTF-BSOWLZGZSA-N;InChIKey=VFUIRAVTUVCQTF-SDHZCXLISA-N;NA;NA 234.1337 12 4;4;4;4 234.1341_256.7 0 498125.5302 574094.4507 253057.1271 356148.8932 317324.6952 0 0 398178.2231 160352.4157 425207.3531 389379.2072 287123.3334 617947.1054 768310.5805 812556.3282 618367.8288 423909.4341 372699.2468 608519.9953 394397.1245 424761.4204 0 0 632927.0811 696449.4816 301205.0347 569393.5714 563377.8247 526081.2772 0 462489.3733 0 428624.8407 420979.0399 815528.7377 459021.0399 302808.7401 372003.2159 357689.3619 0 492312.3118 627871.2788 316699.1646 694232.7791 518601.6863 515879.3751 554755.1309 277421.2006 376453.8291 364490.8965 682365.4631 972405.5436 458845.0126 762074.1211 553237.518 268559.7947 362277.6276 424199.821 631610.9746 564902.4296 504142.1813 292729.1279 526899.3665 540607.4898 549675.4096 495257.1151 627836.7157 646975.3874 444789.0298 638577.2571 539670.66 460625.0566 253034.7536 228565.379 332400.6033 262713.1955 413185.1676 627192.5189 497201.1548 622689.5397 621328.7456 303041.6641 361992.5714 699214.9296 0 467148.8537 407566.546 379803.1134 407141.5715 400863.5995 396771.1148 499903.5484 383006.2497 362803.4579 452568.7244 441843.6733 259383.704 364770.6827 512826.5964 502950.0389 710884.4764 535581.9892 436046.1309 555739.4737 385334.4788 603341.6377 654230.4198 542093.8515 489250.8115 595343.5916 472615.3418 284206.7801 677209.9444 177955.1267 125856.344 628801.7607 418016.5384 754169.0938 443997.1753 220648.9221 588507.3792 700164.2201 439269.4328 498280.9513 418930.1569 544061.3165 678379.1585 553621.6813 0 506272.3938 389877.3224 626570.9313 448465.8262 469034.6721 312848.6416 465880.1246 457884.7977 598132.614 273060.7901 288412.8434 377191.155 535089.4432 459466.15 230061.29 394165.2616 366978.5242 477516.5994 330263.339 484176.1905 704045.9202 456717.4736 505901.6082 347306.0248 539612.7959 547568.1092 669243.7588 691740.6338 440526.3788 752531.9403 424135.9682 523262.7918 632635.1923 788913.6875 245711.6926 438742.7235 580128.5625 614733.7849 378040.7186 520395.2933 314755.758 327120.1261 246237.6553 380061.0402 424491.1374 627405.7852 462067.421 307299.9225 607483.0375 412173.6272 604142.2066 435778.1138 448329.5738 208016.9061 506601.0809 522760.5975 392947.9754 451167.1918 339622.6909 411826.9468 455485.2472 C11135;C11136;C11913 Androsterone glucuronide;Androsterone 3-glucuronide;Etiocholan-3alpha-ol-17-one 3-glucuronide;D-Mycinose;6-Deoxy-23-di-O-methyl-D-allo-hexose M+2H;M+2H;M+ACN+H Multiple InChIKey=VFUIRAVTUVCQTF-BSOWLZGZSA-N;InChIKey=VFUIRAVTUVCQTF-SDHZCXLISA-N;NA 234.1341 256.7 4;4;4 234.145_99.3 0 807333.4176 930554.9637 1020052.668 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1028643.926 1762743.658 1452961.538 661853.309 754773.796 768889.4766 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 857181.6084 720823.8993 652740.7094 419093.086 766380.6349 770913.6025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 847875.2861 588669.464 483730.6924 430680.5327 556028.0863 666004.7653 0 0 0 0 949122.5415 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1654361.677 0 0 999462.4284 652033.1631 534863.6087 0 C05026;C10592 N3-Metyladenine;Elaeokanine C M+2ACN+H;M+Na Multiple NA;NA 234.145 99.3 4;4 234.185_24.8 396933.5252 2763016.461 0 0 790735.7183 1302246.375 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 792488.1257 2070487.317 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378240.0462 513854.2214 0 0 2804960.177 3816798.76 222645.8524 0 1222876.599 1221390.588 209956.8196 1021844.544 241463.932 0 0 0 0 251921.5506 0 0 0 0 243756.4807 0 0 226584.8408 236839.876 0 1221976.761 1167938.139 235966.2102 0 0 229179.8662 202436.6602 255053.402 0 0 599030.819 0 0 0 0 0 0 221389.5956 0 206035.8119 1351378.004 1037298.221 0 0 4297376.123 3345361.337 0 0 1067900.244 801969.7596 508416.4599 186690.6535 0 193047.6912 0 0 0 0 0 228505.5611 263464.4234 0 0 230538.4865 234616.0763 0 0 0 1069198.633 651075.644 0 0 0 0 0 0 0 0 238687.3307 0 249482.3319 648014.1442 0 655378.514 227246.6754 0 0 0 1809711.157 2300085.542 525959.8042 230058.485 3079588.493 4286131.574 181487.9632 190720.2901 1290791.434 1032680.661 183050.6437 340667.2582 212694.985 0 0 209644.1642 0 0 163176.7633 0 0 0 0 188525.7299 1194565.268 0 139670.3829 1272295.215 1215634.832 212927.9229 0 229197.8263 0 0 0 0 214202.7111 0 0 1529769.926 0 0 174229.4284 170199.698 542651.4099 912213.1707 1573474.588 0 0 4230143.574 1778983.423 C09945;C18896 Deoxynupharidine;Tebutam;Butam M+H;M+H Multiple NA;NA 234.185 24.8 3;3 234.805_59.3 0 844484.602 793348.4499 729019.0289 4300132.907 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2177588.095 1415724.873 0 0 5468002.535 0 0 4469157.088 0 0 0 0 0 0 0 0 0 0 0 0 1503353.408 0 683475.7813 0 1282675.066 820353.8302 820468.63 838261.0672 1359394.219 1138504.664 983928.8465 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 972480.0181 1006439.173 789094.9993 1377243.602 1480650.84 1327776.751 0 0 0 0 0 0 0 6055958.934 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1255248.527 1509892.23 1310606.099 1052871.752 1355553.971 1332066.33 524329.4509 1695515.34 0 0 0 0 0 0 0 0 0 0 3481752.903 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1904646.046 0 0 7936678.021 0 990608.9509 0 0 0 0 0 0 1206246.974 1111726.784 1022630.997 0 - - - - - 234.805 59.3 4 234.8263_115.8 0 0 0 0 0 0 354779.0715 200241.786 179970.503 0 215436.2919 0 849951.1121 1071369.271 213640.6139 498318.9517 176363.2798 193290.4942 1430148.119 201995.9501 457261.0537 0 426141.8555 213635.1252 194296.4092 0 197313.2561 0 211617.8066 1490479.268 0 208062.5756 347614.9209 593113.6676 184110.0229 0 2457540.808 281886.3586 242408.9847 309924.2436 231167.0862 239824.5416 194658.359 610430.5742 0 0 0 0 0 0 0 0 1150294.066 516214.4664 377723.6138 812838.8525 254448.4142 439501.0077 267647.0382 415027.378 1417710.505 1000311.752 225106.4713 3067930.184 703293.7521 164814.3091 0 0 87851.21807 696970.163 0 63714.51147 629401.2995 1010773.117 246430.5465 167598.9173 875992.9283 1268356.943 1153867.512 322773.5831 834621.6069 85890.23548 66803.51001 232163.1741 440953.7067 0 273351.5391 879265.5273 453645.3355 88449.69141 861650.183 340607.3154 0 462605.686 0 0 0 161462.5452 0 0 293559.6127 607393.2652 286923.5361 793199.4025 0 252474.1741 137822.5557 674530.3541 247355.1584 0 350961.3502 1018369.688 2820422.343 117425.6788 618307.8848 360864.5958 808681.2426 530494.2625 313075.4216 133683.3399 733075.0243 824345.0097 873206.9519 410938.6331 0 0 106655.398 201661.6534 0 0 0 649403.3743 0 191710.5454 0 228143.5636 638382.5054 312238.457 91277.80262 878638.9522 0 0 459226.4777 440420.8358 470156.6337 195548.8213 0 0 663616.1349 955539.836 471267.5847 1102761.327 822287.9158 464794.7866 0 66988.7941 434147.7661 1746985.411 0 87250.65967 766890.9193 163043.1276 2359405.907 0 2713033.913 786297.6738 288795.0704 873630.6836 1243593.691 885946.3755 0 60106.06897 429783.9834 0 0 84544.63531 0 0 402247.1786 545168.4841 0 194955.5237 352955.7328 163554.4398 255061.2826 313203.7779 242981.7626 0 0 0 707321.1021 - - - - - 234.8263 115.8 4 234.8939_61.6 7545281.981 15472945.33 12661663.22 12632933.96 9425757.305 7202379.323 7673461.989 8066915.748 6699512.858 8521978.778 7813563.826 8951022.439 6574222.342 6047521.201 7713642.07 7995415.129 7890341.152 7803063.674 8685715.555 6487752.163 8015981.281 10170731.72 7577097.056 9398155.854 6521313.135 9104389.125 7931644.39 6952796.963 7125415.268 7616874.261 7574354.655 8406111.086 7112203.063 7997392.036 7940088.051 6968810.407 4703363.382 8087930.606 8768242.448 8461206.224 7858302.807 8169076.698 8815087.158 7943299.286 7469996.935 7508179.05 12554877.41 13427907.97 15492220.79 12211876.01 13804587.74 12613440.67 8799208.906 7246275.079 9331617.787 10434872.3 6562315.195 7840408.989 7205622.042 6786456.166 8979634.796 8048815.055 8928178.837 8058146.253 7763951.482 9747425.679 7149917.375 8583661.095 7604329.931 8006534.707 9093412.018 7916228.192 7501729.547 6657897.505 8408026.832 7705541.279 8766298.199 7778485.578 6910400.545 7221578.539 7770292.446 8599488.118 3783189.259 8523902.839 8247693.717 6598612.174 9409100.569 8327991.562 7743241.438 6351790.76 8275628.196 8118839.479 8375565.114 6365794.266 14713726.2 14024899.62 13446875.62 12662304.74 13066340.04 12972085.57 6886466.195 7522127.485 8094204.854 7752949.885 7310466.609 10336116.52 7793087.973 9444493.78 4438326.048 2412861.686 9172590.668 9638124.35 8860980.342 8220912.57 7827202.767 8556718.285 8309039.815 10506103.37 9102878.831 8398252.851 6684281.459 7635907.247 7627449.787 7927605.804 9551970.454 7342535.782 9673363.134 8271778.124 6988646.074 8162481.934 7427118.638 7778619.264 8290416.541 7019283.931 6228441.42 7735265.793 7896994.102 7987844.598 7856792.347 8521352.51 7758359.906 6738900.302 12927608.8 13399123.44 13355623.02 12937674.17 11144386.84 12327108.98 7665547.564 7444735.538 9075669.135 7910198.707 9544221.767 8698195.053 7383491.869 8420169.924 8119956.094 8746734.965 9185871.885 8456523.475 7053813.051 8379593.242 5121328.694 7618700.211 4262335.958 7533974.674 9089028.066 7198059.549 7913209.718 7989559.016 8525217.841 6075998.189 8996492.313 8222644.608 9222277.63 5785889.142 10285629.78 9188946.436 8160477.989 7886993.043 7575411.414 7293896.456 9184655.226 7720790.931 7243460.073 8074813.943 7738681.939 13889017.87 11908107.07 13277229.87 6316474.504 - - - - - 234.8939 61.6 4 234.9276_18 670987.5004 1131840.84 1401234.246 1033818.806 994627.0911 930915.8187 754618.4827 810898.9972 771643.8963 866309.425 700955.9515 742935.2996 687182.643 718880.7475 676448.9117 972765.4661 1150138.759 984887.0216 880136.5313 840483.5396 734648.5704 807921.2077 674857.881 603089.9848 683548.094 535883.7181 561981.5222 506663.7758 539462.605 629667.9745 555262.6533 447034.4799 685520.7696 463469.1827 481930.0927 437950.3709 428418.5682 538926.7574 604748.9286 505512.1827 535406.1958 566879.5212 560241.349 573697.197 547057.4197 533338.9744 443661.1965 365237.2843 537302.4359 1053186.45 1009986.944 879255.9545 954414.5549 1000122.101 825984.6953 1019410.294 1062952.095 1001891.48 921593.7611 886294.7293 893401.1969 931027.3285 1015554.358 536143.2522 403974.9615 401843.7024 453578.0369 477231.3513 437931.6321 556250.9962 460662.7917 498286.3689 459211.6537 457177.0378 434283.4581 399789.9282 433483.9166 528879.2605 478294.0007 546961.3291 521215.498 507323.1458 612367.0563 508037.1134 580214.25 709613.096 615440.0543 491146.2678 508637.6209 504321.8852 494851.4911 562330.5766 672563.8432 666988.7658 525261.3141 380832.3233 663533.4524 500260.6477 364778.8828 440627.3755 454893.3012 439847.1878 565091.3869 480093.2069 630401.6696 591022.7431 591385.6302 599327.6512 549594.8943 1309874.292 748508.6976 817333.1523 694649.1275 710509.6817 581615.081 588960.9024 674613.6102 593872.6008 575302.3331 647829.254 519551.2091 504134.3794 486363.4811 522232.7373 780964.9752 907737.6454 727206.0114 715159.8821 751059.4768 823336.6437 856286.3617 771767.1378 773952.2897 766891.8456 943863.702 682487.9079 644291.9856 671195.7382 843203.8316 783986.2941 760499.6304 708692.8974 460178.6519 523032.1067 627518.5374 440114.8589 566189.7141 488937.9788 503926.8772 526959.194 547954.8204 580214.1854 515004.47 537273.2686 661696.2415 592980.2478 591385.172 690271.5269 785047.914 672955.4868 633240.0251 694725.5434 631497.6375 559740.7296 626949.5853 568489.8969 439437.9948 635955.1843 531241.8281 881739.6757 822460.3045 779503.3406 523253.2905 721706.074 848221.9019 836125.9639 778772.5584 842429.8832 1519763.576 843896.5827 742913.8424 822993.3871 839889.9577 513182.489 821158.5686 845096.2594 801420.3882 659960.9146 531214.5481 573257.1516 724225.1384 - - - - - 234.9276 18 4 234.9293_112.9 0 0 0 177540.8203 2174299.018 0 1208684.457 1837637.221 2434334.912 3962972.854 3843141.628 2517451.304 2653677.607 1325741.809 1949105.839 4411102.601 3421590.45 199642.6984 1857265.068 1472447.436 2980535.728 3269008.722 1252534.684 1405929.284 3965151.276 2440257.349 2059878.538 1841909.859 3696351.796 2487270.175 2920279.062 1857239.227 3237370.263 2320684.086 3320075.43 2466374.794 1924495.624 2079392.329 1846936.779 1996837.751 1862548.169 3550518.073 5959852.682 3621583.755 3836527.728 4445141.133 0 0 0 405611.4239 0 0 1131717.285 1236512.318 2449703.626 1718170.063 1796522.326 1830488.287 1917092.29 2316773.103 1326147.815 2064892.996 2604462.766 6162420.934 1936343.594 1634299.934 1710161.173 2222060.487 2412809.512 2218933.403 1653704.183 2508732.246 864018.3277 918708.1957 2279099.802 3127241.253 2705906.984 1861922.405 3286293.158 3472165.027 2209643.607 2355700.442 3525550.221 4877678.719 3123216.14 6227394.733 3595491.599 3855381.113 2260354.865 4456070.081 2449888.606 3513874.293 3568237.088 3334618.8 94081.36222 69245.79432 250264.2763 248865.1719 375871.5169 276164.4939 706500.7429 729582.4219 3190987.658 1643404.211 3317526.039 1928986.43 2112111.237 3563182.432 4309248.069 2514221.328 2946470.632 1637672.149 4355751.816 3478582.947 2441214.11 3526312.72 2548596.652 2247378.695 3808067.408 2397779.263 722485.962 686750.7858 2655110.037 2334734.252 3907243.106 3627088.076 2274336.776 3560671.565 4696750.125 5034323.8 5011633.938 2807439.004 6088971.506 2233725.625 3711638.975 2036153.033 3287297.609 2099573.949 3470559.367 2857307.432 1671864.209 2219462.808 335758.1637 301435.6876 332005.3593 465038.2302 529819.5331 562754.1514 799243.0035 863160.6156 3371021.138 1231620.107 1576436.656 1399489.383 2869788.065 3908689.814 2531462.403 3372062.321 2206806.828 3423251.983 4617716.865 5120467.604 3005689.158 2710842.274 2164783.911 2939913.95 2842131.469 799214.7421 806200.8652 4693467.834 5427019.744 2425415.695 1351024.177 3087298.433 3633200.962 4134571.116 2773755.681 2249843.724 6343334.841 2942054.953 2750221.03 3376743.684 2198066.119 1858838.204 5350034.516 2667330.745 2449849.43 648756.3646 597813.6603 713234.4513 558795.9645 - - - - - 234.9293 112.9 4 234.9627_45.9 0 0 0 0 0 0 0 0 142033.4472 0 0 0 0 0 0 0 0 0 1701930.735 0 0 785923.0235 0 0 1051615.467 1369374.713 1030425.276 0 0 0 0 0 0 942211.7234 0 0 0 0 0 2842899.01 0 0 373919.5875 1287633.8 1205716.034 716166.8301 2543861.47 907069.2795 0 0 2252974.664 1405720.85 203844.2053 293742.8083 0 0 0 0 0 0 0 0 0 0 0 0 0 3042429.34 2203054.362 0 0 0 782274.183 698960.9794 0 1802510.337 215560.3606 0 0 1597711.153 983269.4506 4417130.312 1714486.388 0 0 0 0 362771.5741 364643.905 0 0 0 1610006.493 1344813.457 1953977.429 1998983.661 4759287.881 0 1601398.272 1474676.894 379111.9136 604480.3495 1489781.005 2138550.08 0 0 1393976.224 0 4270679.334 401095.1581 0 0 0 0 0 0 0 2331664.179 45845.68338 0 547359.2987 679528.2048 0 0 0 535633.6411 0 1289365.044 2986161.701 3788803.021 0 480568.1594 501797.11 0 1402039.808 0 0 266623.5284 1499799.879 452397.2737 1725407.028 1457293.019 2133020.167 2408998.551 2516523.588 1733690.179 1046327.866 1067066.894 571420.4158 579945.5673 980748.4663 0 703525.5528 0 575649.9043 458843.8802 0 0 431828.2155 461202.4148 535953.4877 748150.9595 0 9911002.989 0 761314.4202 543175.8529 605260.3833 628427.1648 660107.1215 864489.4988 924775.7456 417061.5439 647361.616 744115.9349 1635635.916 729281.6679 537668.7487 1200721.957 628930.7817 792252.0444 419992.2043 631188.0245 1627483.453 750369.0253 836133.6977 904629.2443 1154235.035 1094060.23 7657270.856 0 C03575 2-Iodophenol methyl ether M+H Unique NA 234.9627 45.9 3 234.9769_80.1 0 737323.4246 636183.7056 428543.9917 512607.9794 1245497.052 644129.6381 973664.5913 0 1471798.977 0 0 1113939.073 388978.6031 0 1184351.449 512133.6734 765539.6514 739040.2322 896350.3257 0 0 918909.5385 761487.8715 0 0 1040626.023 0 729298.9158 177750.7328 273827.626 869489.1235 700013.7198 500957.0944 0 0 852697.5486 613031.0167 0 984286.8636 757160.2439 931056.3322 0 0 0 4524479.701 0 0 966095.16 0 0 0 0 0 891109.9186 0 926974.76 579971.4469 1361197.149 0 0 697960.907 0 732588.6233 0 0 0 0 0 936627.9974 0 0 0 0 806452.2405 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 515444.4504 2309543.082 0 0 0 0 0 0 0 0 930574.3388 2362585.043 0 378245.3335 0 328815.5663 615646.346 0 0 0 0 0 0 0 0 519060.6206 0 0 0 0 1610136.124 0 0 0 0 0 1021477.087 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 564749.2672 1165268.651 0 0 0 1599671.632 2205383.148 744551.3151 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C18686 Chlormephos M+H Unique NA 234.9769 80.1 3 234.9829_76.9 8112784.193 4567750.594 4930386.618 5397637.651 793655.1633 1107621.156 584153.5025 935043.079 6102155.254 2349284.869 2238121.508 2376058.971 3137357.703 2017353.019 1812146.452 1959538.108 1563410.913 579774.847 1287222.961 980945.48 944979.0139 2071193.027 470165.2105 1522899.994 1356864.301 656420.9485 2375695.011 1756219.779 3022878.915 1127476.313 1665562.298 1255429.03 3580585.818 0 1860234.732 5342204.392 1121082.882 900203.7732 812894.0831 1583042.708 971658.6769 1911311.618 2266863.696 1277609.072 1006211.484 1052132.189 4459431.262 5851849.012 6465663.773 6916244.345 6367884.44 7012342.242 338579.5674 317680.9439 1331136.488 971095.0569 1912809.203 1084504.317 1190005.03 1290256.774 968286.6432 1516996.649 5124202.817 2147585.74 2047741.601 1028339.425 2667653.478 1962907.38 2158657.03 1164555.947 1851252.427 1919799.371 503016.8 357797.8782 1283176.544 3713653.555 1557851.838 1004479.325 1943897.099 1492943.739 2319955.199 1812805.657 1637470.071 2094031.379 3608254.321 763747.2752 2332485.662 2897671.103 1269980.974 3146778.077 1433441.9 1024251.538 811669.1642 803599.9429 6104504.534 6269449.158 3108658.998 2773323.796 4290113.892 2367729.844 63035.48017 59555.79902 2301739.887 2707621.112 3308205.245 1178495.732 1939256.218 1529860.872 2172714.947 8632453.299 3753560.673 797909.0505 2222035.416 2028678.918 2612835.456 956212.258 1323088.477 1243442.757 2094998.691 2100663.91 39110.44378 39441.67798 1349074.662 1734696.103 2009266.365 2883009.521 1293712.967 4828313.761 4233216.973 2698361.546 2563638.972 2448367.443 3351547.291 2346646.736 2015175.908 1722708.464 1688158.407 1189227.315 1836125.892 1789690.705 421855.5165 490564.2276 5805953.437 2336658.252 4043443.882 2414983.004 3562966.577 2329537.774 1343577.826 527275.9728 1860309.533 1123349.902 2121885.042 954159.224 2318793.453 1664798.991 1855366.932 1835202.011 1340358.472 2116979.359 2536163.379 2562321.18 1974469.275 1366150.85 1123766.009 6068216.781 1676644.588 1064595.591 497135.433 2036046.857 1429024.933 1342757.188 2050205.133 1734367.079 2098776.398 2466772.997 1676843.256 1848079.115 2463421.458 1420665.562 4885236.418 1611766.308 2362624.539 2559025.174 2127722.429 1108375.368 807593.8177 3734562.854 3256436.18 2726270.161 11309664.72 C05379 Oxalosuccinate;Oxalosuccinic acid M+2Na-H Unique InChIKey=UFSCUAXLTRFIDC-UHFFFAOYSA-N 234.9829 76.9 4 234.9973_79.4 0 772253.5375 777547.2957 848598.8379 1351067.841 1795073.652 0 142281.4474 791073.8735 209166.39 452087.4641 349574.8499 178902.607 226837.5988 285184.1891 383467.3397 262053.6126 122700.1527 155173.9775 0 429654.4754 503643.3892 480748.7217 648188.0307 1543865.85 1336509.753 0 677792.2485 453591.9757 158313.4603 278102.5244 441165.687 939502.2266 456865.467 400924.2701 695918.7145 730170.1375 642738.4645 312280.944 653108.6606 324717.8789 959202.3208 768546.2507 561597.5864 1241860.21 1216451.996 688077.95 797133.1531 1078530.382 1231746.603 1955567.267 1975008.101 361523.3881 356872.316 394782.8874 284520.265 397276.6124 321232.0371 350583.8596 581018.5402 257330.3177 390737.2957 659269.108 304039.5012 277884.8217 257388.2782 296905.8305 365559.1473 463935.9842 522658.7769 304921.0702 708932.725 322447.6552 344007.1532 807430.658 0 361202.794 287201.456 256732.8587 377533.9436 371655.3507 307448.8211 387679.8788 381002.7765 0 394706.038 336052.3321 389498.9073 453614.2267 474601.8821 395205.1711 464173.0012 693490.3895 688418.3275 1763292.336 1797252.795 1147697.397 1350021.806 1254258.819 1247180.402 267557.6682 230393.1674 290991.1275 1173745.026 0 221591.7943 763909.2533 193719.6552 212515.7013 624485.161 430909.3557 346440.4529 521291.2525 468763.1287 0 383653.513 0 420980.7773 408014.9945 1192311.989 251240.3944 196626.9185 203824.9355 275272.7518 465262.3629 452902.6721 301263.6676 408450.2297 499120.7846 307751.2801 489229.5249 294081.3874 430221.8819 108300.0243 441247.0912 746111.8201 318935.6559 361321.1807 394124.7865 500422.8932 773736.2169 708232.4186 1569380.801 1307835.914 1370806.535 1014911.326 652688.3692 558586.6881 516510.8007 168374.1002 393860.174 0 439090.2994 947153.3465 444492.8337 562409.8954 365664.4796 443724.1445 478277.2551 382962.0091 473629.0592 564064.2881 748392.5594 802998.5582 2153037.844 508752.5231 335357.7418 176859.8544 196549.9243 577731.4266 669233.0324 357587.908 0 482363.193 671173.3377 464990.5975 622966.3357 751641.7337 914232.5504 492635.8089 530397.6171 534749.5972 402759.3423 497465.782 488568.6375 485202.8168 523891.9091 579547.726 597948.7974 1137668.296 0 C14514 Chinomethionat;Quinomethionate;6-Methyl-23-quinoxalinedithiol cyclic SS-dithiocarbonate M+H Unique NA 234.9973 79.4 3 235.0201_114.7 1051262.776 0 0 0 713772.5645 508235.1251 109547.5065 114976.8298 283492.6548 1127053.282 43688.1327 0 138773.688 533141.3407 132604.1154 611496.629 120305.9698 0 0 99713.95966 25296.65317 1374900.364 0 0 783103.3394 654500.5511 993909.3796 0 391760.9503 430081.6717 0 14396.89427 1525231.626 0 0 0 0 0 301378.926 673471.3317 58183.64643 218802.6128 800845.2654 0 375098.6769 501157.4652 0 0 0 1115907.317 0 0 0 0 0 2552709.003 231695.6211 0 0 3550030.356 0 0 0 297937.0512 595475.4349 0 0 254742.4055 0 0 346785.9294 0 231802.221 0 277227.0732 0 0 0 357800.2581 0 0 303505.4117 312166.1543 0 0 0 0 308257.3294 0 180198.0332 0 0 0 367063.0923 416699.1314 590817.6146 909365.5415 1122426.015 519145.2721 516118.9503 0 0 1507907.918 0 0 628223.8796 0 80103.31759 282238.9231 572623.3773 308319.4346 179321.1562 329533.3613 1093263.258 0 0 0 0 221200.4917 189703.0514 0 0 0 290218.1133 175756.36 411394.7035 159230.2874 461551.3418 363898.7083 390151.559 0 0 0 0 799131.6244 0 144597.2067 352230.0899 848289.3802 1237656.333 359799.5465 294918.2937 423622.34 472317.8616 1116261.066 995488.0757 333855.8611 575185.6352 0 0 3520865.907 0 1173149.47 0 261277.9132 722078.2843 0 0 0 0 1575941.292 821664.1401 1003223.942 1002383.428 0 0 62893.60331 0 0 1032009.816 0 0 0 0 0 191131.5361 0 0 47035.57072 443762.3969 0 0 344750.0412 565160.4122 0 0 0 510203.081 573965.4963 888284.1881 3464940.069 C02231;C04366;C12624;C18338 3-Nitroacrylate;3-(2-Carboxyethenyl)-ciscis-muconate;2-Hydroxy-6-ketononatrienedioate;(2Z4E7E)-2-Hydroxy-6-oxonona-247-triene-19-dioate;5-Carboxyvanillic acid;5-Carboxyvanillate;4-Hydroxy-5-methoxy-13-benzenedicarboxylate;4-Hydroxy-5-methoxyisophthalate 2M+H;M+Na;M+Na;M+Na Multiple NA;NA;NA;NA 235.0201 114.7 4;4;4;4 235.0302_74.4 331736.9221 0 85345.62814 0 2068287.287 2866923.095 0 221080.0717 3702232.677 510136.0707 423318.605 978146.2775 802525.7081 0 506124.4441 422672.9912 401028.0367 0 0 270167.3676 522078.2845 412073.6167 336956.9633 422675.3371 0 2118964.454 2978675.049 329905.6497 214706.0427 0 422025.9697 1066552.207 592927.8339 0 2241520.352 722974.917 482367.8726 247416.7526 0 336965.4088 388243.8506 366054.6286 0 1583330.891 2199168.836 0 0 0 0 0 0 0 0 0 0 0 0 0 2226834.495 289728.5141 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 691378.195 0 0 0 883166.6925 0 0 351765.5736 0 0 169531.5281 0 3040717.083 0 1378866.339 0 1902581.762 0 0 0 0 0 0 349479.775 0 0 0 2018594.512 0 296546.3463 0 0 0 0 1042919.583 538210.9135 0 2145353.296 887098.0651 0 0 0 0 0 0 0 0 0 0 313411.1459 1170798.748 0 405734.6662 395487.1672 301765.1298 1235851.746 0 874731.2088 0 618968.2762 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1653038.341 0 0 0 0 1041322.205 0 0 0 524546.3074 1025067.922 0 4192864.499 3151131.182 0 475013.0643 0 0 0 973012.1072 0 0 0 609329.4664 868377.3055 453757.4208 1756043.113 1320505.583 1149796.71 843176.1255 354924.0747 1208371.529 0 508049.6814 514835.7085 0 0 0 0 0 0 C16757;C16758;C19349 (Z)-Ajoene;(E)-Ajoene;14-Bis(chloromethoxymethyl)benzene M+H;M+H;M+H Multiple InChIKey=IXELFRRANAOWSF-ALCCZGGFNA-N;NA;NA 235.0302 74.4 3;3;3 235.0568_91.8 618616.6213 1934309.585 742522.1167 1399674.785 0 0 151396.3096 169301.4316 748702.3382 160706.0718 258184.8953 0 1286211.451 215965.0364 477708.4273 301617.7621 1417577.576 0 128168.3267 137947.1704 209091.9729 913905.2627 227268.4435 163804.5347 0 0 130250.155 216161.7981 250137.6713 0 484835.7466 380598.2649 2109621.749 206940.0251 278467.4738 0 161180.0092 498492.5248 217172.9941 280966.9109 270811.0539 713580.8573 300092.0333 349991.6205 0 290246.5664 2286491.692 2250280.932 3579940.287 3154110.817 1990397.057 2135732.102 245790.6988 234439.3223 304146.7797 204308.2745 306141.7207 0 213673.982 153414.2044 217089.0041 310226.8508 608062.8819 319004.4226 315204.1938 196491.8229 261805.8585 269676.4665 226975.8364 223648.4763 215406.1479 203922.6463 240871.5161 242497.4763 298321.2654 392194.1236 255265.3516 187643.4472 273823.1285 328906.8487 338867.8565 318947.9481 323118.6328 410203.1706 378858.1316 1350868.323 277811.7462 220220.3892 348792.1981 331194.0663 226414.8844 219010.4018 566169.753 500138.8283 2788411.39 2992079.125 3829389.602 3175461.169 2725826.175 2646732.912 259849.1342 150788.5431 231509.0714 357764.471 426606.7613 177728.4816 213621.3424 308583.8418 288511.0967 989765.3953 656932.2618 186662.5915 441869.475 247901.9177 189617.5192 212754.5822 367126.7354 221522.5166 233845.2828 228480.2879 140488.798 172465.561 450804.9784 191619.2894 2596796.306 238026.495 313896.5802 281975.2091 232244.1453 681565.2525 279092.3953 161146.1185 252038.1894 121714.103 287046.8711 192640.3803 199283.9161 219452.4647 397737.5149 274260.0678 535809.1416 609509.8876 2251824.698 2548115.597 3279789.765 2208977.805 2060635.445 2079937.164 38599.37047 47353.85007 95116.78183 310507.5075 87107.18166 124451.3964 119818.2463 82903.28414 159029.9622 1804340.485 562663.4619 831382.3787 289604.5493 278388.9376 261905.892 364505.3326 3992290.373 540778.1467 1438951.747 0 21912.05116 176401.5606 2092368.823 1169473.558 623112.1954 75848.13966 534540.097 204771.9982 188814.0295 573141.2643 209387.4732 553452.4596 0 1123884.412 137303.9754 42790.13791 125626.5384 242750.118 186267.0468 2189869.501 2180332.772 2470162.329 939554.5275 C20124 Benzobnaphtho21-dthiophene;12-Benzo-9-thiafluorene M+H Unique NA 235.0568 91.8 3 235.0665_76.2 1359214.523 0 0 0 8019961.475 8080984.65 290271.3274 594213.5397 857352.8578 760339.0634 648647.1575 1665035.258 1102879.809 510393.1356 650673.77 451426.131 965234.2335 376066.6683 445822.0316 615084.6928 418145.1682 1058900.367 959980.604 579128.8589 8175990.933 8169036.63 1152226.286 482338.6575 546712.9112 1480283.357 1337857.477 898052.4006 624048.9194 658172.176 670300.0816 850884.7487 2002911.316 1774623.741 555537.5933 1771970.586 903423.0545 1388244.908 504081.8633 763213.3988 7954655.249 8047827.347 0 0 0 0 0 0 6160921.165 4987253.582 211684.1834 138557.9412 187618.1224 98905.83603 908731.1749 1500433.736 403196.4752 1284302.955 1537456.428 791281.5785 609663.6889 549294.7202 246415.3187 1732823.129 2245068.29 1015172.068 539913.3999 341356.4617 4550329.164 4460710.853 2973168.281 267757.5336 826458.1193 372481.8586 737721.7002 2662801.45 1146752.403 1007401.343 1434186.359 4667181.739 1992560.629 1832953.85 417283.6696 728262.7357 586902.8916 812884.0068 666566.4691 625458.5333 11179937.97 10345383.97 0 0 1107207.059 0 0 0 5296310.983 4480426.598 430034.5663 357801.7639 3023938.538 0 975326.2603 148939.6249 131479.4546 3072747.815 0 2366344.13 2220801.371 222188.2447 1062325.541 173971.079 61723.24545 922666.2381 146629.0167 515691.4399 4819174.294 4364419.487 325653.3999 857102.4283 1767180.212 1289517.859 700945.7758 883682.6275 2912117.369 481367.2464 1882658.431 1279568.981 3149889.147 481776.156 5268389.991 421602.9582 313761.6634 707716.4577 0 400517.2126 10331930.85 9781667.136 0 0 0 0 0 0 4275516.771 3604396.765 0 0 0 385907.068 1876103.67 1232957.005 655197.7011 393195.0883 799832.6184 1291765.537 125683.832 1606409.541 574852.3087 5458775.222 6446921.804 1147894.087 0 3360601.658 3202554.08 1120997.078 47721.26842 415281.3791 271438.0925 866474.505 1748126.792 3639161.436 534852.4297 501878.9129 1492946.745 680828.4082 3151436.04 829718.9804 380313.9362 479817.7125 1244909.296 9609621.509 9425070.177 0 0 0 2764550.873 C00666;C00680 LL-26-Diaminoheptanedioate;LL-26-Diaminopimelate;LL-26-Diaminopimelic acid;meso-26-Diaminoheptanedioate;meso-26-Diaminopimelate;meso-26-Diaminopimelic acid;meso-Diaminoheptanedioate M+2Na-H;M+2Na-H Multiple InChIKey=GMKMEZVLHJARHF-WHFBIAKZSA-N;NA 235.0665 76.2 2;2 235.0925_70.3 2531290.743 3267893.302 616289.4235 0 1722317.316 0 681346.7342 739250.4338 1559844.101 756803.7568 1442404.358 2770498.533 5038663.957 217689.7685 734848.9217 682428.5571 439136.7468 1271446.622 0 0 562112.2978 876371.8691 1689405.799 646330.1137 0 1174764.198 722692.7015 571164.4094 377569.4403 0 904856.9647 0 3888935.273 566583.7314 0 1097659.153 2992148.069 729041.5202 147877.5452 403992.6745 176208.6365 918114.7324 446773.6125 358802.2908 3475360.539 3746981.544 3178785.409 36396726.58 42474701.38 3001454.047 0 0 0 0 1678886.883 0 0 0 0 7202626.936 0 479203.9445 1573530.478 0 0 1688658.577 1277846.886 0 8941511.008 6226794.074 0 6506297.829 0 0 4709091.087 0 0 264444.4889 813055.8761 0 7266806.147 97869.84819 0 5084236.197 0 30506187.4 810096.2485 0 5192712.72 1010685.366 0 0 0 4460316.481 0 0 2251503.69 1660778.532 7258777.014 0 0 0 2018554.006 659028.9241 17374728.03 0 3605641.46 0 2123979.381 13739939.55 2821911.307 0 4435662.987 924609.9481 2109687.217 51852.60658 707399.1731 0 1979539.929 0 0 0 0 1256336.549 3100135.05 1575514.215 0 1717573.696 6799037.118 6299659.565 3107830.261 2192610.23 8353566.772 2167643.985 9702982.943 0 1184491.547 0 0 0 6212271.126 2704017.617 0 551024.4935 0 475889.4466 24562798.16 50998016.13 319662.1427 286818.2668 306291.9707 277485.4204 238601.4796 428402.4172 766819.158 465024.5184 354473.7258 913383.0862 912681.7635 787691.4126 1109099.202 1010155.152 695395.9379 858607.5785 427387.9675 917291.8853 463010.8602 261664.1449 237825.3158 777366.7508 554054.5092 680277.5774 487532.8134 659305.2314 824306.4619 1241766.795 364507.2125 426755.6852 870409.9543 1072175.234 1597397.22 1323152.756 617044.5687 1732707.001 977011.2287 469595.9684 435712.5062 556545.5355 0 3484345.693 2916062.881 C01418;C04690;C07148;C16789 Cycasin;2-(Hydroxymethyl)-3-(acetamidomethylene)succinate;2-(Acetamidomethylene)-3-(hydroxymethyl)succinate;Tolbutamide;Toxoflavine M+H-H2O;M+NH4;M+H-2H2O;M+ACN+H Multiple InChIKey=YHLRMABUJXBLCK-KTKRTIGZNA-N;NA;InChIKey=JLRGJRBPOGGCBT-UHFFFAOYSA-N;NA 235.0925 70.3 4;4;4;4 235.1013_26.7 3618048.377 14479629.84 0 0 6015713.457 5891908.449 5389131.375 2260335.733 0 2672339.169 3378918.422 0 0 0 0 2198752.943 4305463.296 4329692.375 0 7937400.116 10799037.9 2343520.339 3373965.819 7702254.995 7033262.903 5623166.033 11149111.33 0 1222264.201 0 5999357 1356435.745 464416.7559 0 6487383.555 0 0 1978254.285 2747807.147 2302095.89 1310348.215 795113.973 6371729.01 1752318.151 6144284.523 5350639.525 0 0 0 1572690.894 7196921.136 6985422.747 2000731.803 2270893.106 2667643.227 1975440.951 6401909.667 2200086.986 1751536.088 598804.9802 2837896.398 1472125.69 10631267.56 1812375.711 1738302.149 2565958.953 8838571.9 1861531.748 26274514.36 1372540.059 4828158.297 1096871.349 2869790.141 1804249.159 7544180.102 0 1561965.675 16586994.73 6163234.774 5438963.609 2511466.816 22414089.1 6055271.574 0 5470282.917 0 14147610.97 6405695.233 4718526.275 6934036.25 4709943.759 11225493.06 2137016.903 2518236.809 5512207.147 6208836.702 2033555.757 3068512.176 8686581.831 6939398.119 2717125.795 2492956.511 1987822.902 10475581.7 4257571.531 2109255.855 2479034.058 3090947.252 0 0 3065213.873 2299071.522 6357781.919 11002148.43 5773038.198 9257272.758 2933144.571 5610955.812 4183341.172 4110172.592 2548552.079 2483516.795 1911455.948 3940388.039 6614512.125 2123274.894 3641087.035 14029530.46 7303366.777 12992258.87 2105589.254 6829691.871 2816071.869 2417117.941 2413135.513 3748718.851 2415342.96 3420105.766 3344664.903 5471527.742 2565157.892 2639202.098 13025455.12 10437851.58 2044042.103 3831233.706 18388527.1 15406701.98 2491743.312 2437166.269 1978430.076 3246585.577 4966860.662 3207189.326 3071553.568 2607834.107 2473950.114 0 3196123.833 4427248.67 3198776.104 4580217.699 5044775.815 10092071.09 3940447.005 3332366.378 4435525.291 2558558.822 2377363.243 4097983.347 2864047.361 2141524.813 2953675.538 15619566.08 2752724.087 2607176.023 2853836.645 8919043.535 5376065.224 6487105.029 7440579.033 7604349.736 2506137.335 2513265.167 3051856.469 2236045.973 2856239.753 20510106.36 0 3604498.827 2703801.001 C07877 Chloroprocaine M+H-2H2O Unique InChIKey=VDANGULDQQJODZ-UHFFFAOYSA-N 235.1013 26.7 4 235.1188_43 2119209.413 1354325.138 4448703.263 1902808.091 0 0 2435552.605 0 4405562.6 1448303.685 0 906302.8345 1727985.537 4131940.213 2395594.64 0 1661732.931 731672.8431 0 565402.2306 1063027.294 0 885577.777 202937.1303 0 0 468021.4692 0 1436182.669 0 568901.6994 0 0 756928.2594 0 5036405.33 2710350.373 3131338.072 0 1118955.996 2292450.62 0 0 2212121.502 0 0 3220444.204 4538879.465 1575312.392 1583920.544 1998866.439 2471331.61 0 0 1121023.75 992996.1682 1474590.845 0 1975366.022 1905130.07 0 761199.2147 2612762.399 2528182.171 1274581.704 753099.6797 2624566.056 849009.7664 1483770.8 1803116.182 1199549.568 595683.9642 648463.3261 0 516008.2264 746970.8311 3124981.034 2787487.768 788049.0223 2756804.189 1896803.691 1059204.667 1747260.666 2646334.978 1467253.866 0 1453878.882 1937424.136 781500.0005 1265710.793 915923.6697 1189337.702 0 5298167.568 2363158.711 1551016.856 1274941.903 3366270.211 1967071.542 1505249.582 0 0 1085539.128 2548576.809 2069908.024 1854718.883 2592224.036 0 0 2352639.647 0 577144.9773 0 1058620.023 1832640.828 0 711956.242 0 674770.9697 0 0 0 1819438.216 1219516.144 666242.003 1270818.461 852277.0668 1976951.417 2020064.578 8265098.683 117064.1066 1895279.853 0 1883895.552 1623673.645 1814449.946 510009.1564 1063127.003 0 1126763.979 0 0 1428551.289 1508643.983 3157336.917 2164053.911 1679570.678 1257253.25 0 0 373064.9134 2296612.988 636552.0426 850093.4559 0 2845927.911 0 2714489.697 1278670.058 4358394.676 1410399.614 305362.1747 0 242636.3817 0 1824994.593 557805.4037 0 0 1219720.197 3728251.865 1568092.913 1315173.215 3637197.54 1748784.747 0 461270.3557 1426477.558 1596190.925 1038811.672 1009333.727 573773.4071 1422353.894 1577844.3 1319348.835 0 0 1479816.186 1674145.99 2765829.001 3303267.133 C14443;C19564 33-Dimethylbenzidine;33-Dimethyl-44-diaminobiphenyl;o-Tolidine;4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanone M+Na;M+ACN+H Multiple NA;NA 235.1188 43 4;4 235.1331_11.2 87312.54693 773109.8307 1275540.781 195561.6858 0 6829501.612 153358.5283 169846.0614 112748.8612 120872.8164 153563.7052 71124.91652 149459.7936 174547.1574 211382.3941 144661.3509 225164.8125 82534.69677 169604.9411 241042.0568 121914.8004 103229.4787 204264.4794 203937.2447 0 0 197884.9018 99596.20088 189037.9603 113265.5474 60997.86604 95742.58261 293933.1314 544299.8183 137462.1891 117866.3015 145749.7617 183235.349 76425.06908 134561.2579 100824.6412 91213.1537 121607.4095 114703.6575 0 4636680.679 2170564.171 3416498.583 0 131552.1101 177765.1748 2234691.838 8382268.359 6798724.87 163328.6871 165447.902 1327082.497 121753.4387 162530.5991 227018.167 140256.4075 91377.4548 146401.3428 274864.7432 137928.5937 181093.8526 145670.0476 130449.173 371359.4088 152744.9438 195494.7174 151102.8691 246633.6636 0 165550.3176 1566739.426 163360.5422 130363.1987 169310.9221 95853.59831 153056.9859 194774.7256 145078.1608 118694.6722 214990.3296 137883.7226 119833.5746 126830.7172 158628.1884 123807.2309 129157.846 119291.3543 6206227.914 2867007.05 768620.2274 149567.3203 132164.5485 192231.1809 174477.9651 158450.6271 10657397.5 3880875.747 161629.9202 163512.3371 173770.0139 162707.3599 176257.1508 102062.4559 132592.6394 147634.7688 112454.1076 159590.4003 131110.1727 129345.9358 153555.61 119636.8506 103236.6395 194276.6239 121076.1633 103258.0755 87102.68577 6646773.067 127368.7494 129463.8336 133362.9241 2096028.697 114815.4492 126575.3364 148033.3087 3167369.539 132673.8705 133589.1301 135943.4203 120961.6501 157951.6766 157122.443 142596.4692 126670.1059 138103.0945 134089.2087 4916123.77 3153365.08 115574.1698 141013.5919 154302.7665 67582.02038 79631.41341 659880.5903 8134218.154 0 96786.43812 94162.57374 104106.4462 43510.26563 56282.5638 73373.2978 82740.74566 73060.61119 55990.15068 47511.26611 56856.79668 15445.3641 25151.98195 84158.06346 68777.24302 3309399.51 83247.03495 0 66028.26747 51368.34309 56812.04889 41662.63846 2494119.59 38229.29567 33248.59253 1201978.348 199110.9387 48801.82895 15287.377 70171.18238 0 52300.92359 33287.67835 39811.3584 43981.48727 6737939.852 5001822.896 49253.32503 557151.7158 433230.2873 187835.7738 C18036 Strigolactone ABC-rings M+H Unique NA 235.1331 11.2 3 235.1545_18.3 1106121.132 16700.88239 0 22950.82702 8532126.365 7330015.042 331666.3178 0 170155.4891 259099.3606 1735480.297 333239.636 131598.3144 253912.9251 259343.1987 499711.6313 116370.4399 572855.9219 295277.2386 0 472131.4834 671564.7576 1304149.149 112713.2442 10071235.02 0 155020.6482 316521.3483 100590.3661 3098260.082 185807.6418 420845.5868 254267.4281 97612.16551 0 841137.6228 398639.2546 217040.1087 0 450541.874 246694.3807 188250.1489 92509.1976 134624.5323 0 6380059.284 514030.9277 709454.7538 0 176166.4735 183317.5086 190808.9285 4305343.821 7840550.611 317488.5025 280976.3252 225707.8237 197868.0716 281043.3976 268538.5412 211784.2543 148127.8681 127294.3693 191669.0501 325262.69 229289.8417 158980.8832 166100.3027 431364.6447 237597.6533 266255.8653 125669.5639 8538595.588 7265557.688 279098.2995 162370.8438 221656.8903 235654.9189 313515.5739 213842.223 273793.379 194274.2347 198256.9139 242325.2197 220998.5767 159054.1605 170630.1977 228702.4416 479277.9393 173544.447 208113.2989 303018.8991 6950199.757 5865900.195 196924.9221 160485.4312 162656.2706 158267.1567 140711.9321 138445.1119 7650603.152 8002862.858 222760.787 221835.0245 210822.4313 194056.2678 226863.5585 188225.8678 186649.8221 261528.2575 293051.5936 255393.3076 230950.7565 151437.6255 442661.7267 308607.1713 195348.8744 478343.5531 158419.0856 263296.3772 6794260.775 9088865.96 270229.0402 155865.3656 129196.4855 194683.0176 497724.0006 281824.0851 305173.7174 168336.3375 188371.2211 176866.1569 239959.8959 247674.6983 239214.7869 178287.5051 219462.9962 327601.7403 195803.2767 278961.3161 5881360.716 6197696.339 176101.3214 197571.3964 200958.1296 90902.84949 94518.19609 98127.56911 6477386.407 6648980.965 152373.034 94464.10196 91065.13189 208585.7996 68976.14071 127711.4187 147434.2064 94332.68308 314262.507 79979.15307 179942.7897 635809.987 64227.30628 64825.49448 107146.0237 161019.4669 128031.0055 6921701.686 7961905.666 123991.5344 203958.9259 190456.6318 131365.9255 137533.6524 273316.5662 163428.6471 128829.4748 236574.0382 32501.09666 165836.8316 201234.3073 211370.1542 167363.4146 169734.5961 144170.3057 6950444.255 6507122.583 92064.37997 79742.86458 69288.09461 79366.19684 C02253 Benzoylagmatine M+H Unique NA 235.1545 18.3 3 235.166_62 41783043.5 3054595.974 2742344.078 8012268.78 0 0 0 0 0 0 0 15431391.63 0 0 0 0 0 0 0 0 0 0 3536975.244 11165068.74 0 0 0 6823454.12 0 11840402.72 0 0 11860546.23 0 0 0 38618054.28 7772989.441 0 9440281.216 10136998.46 10996686.81 0 0 0 0 1477305.723 2326805.499 4956978.556 18289589.65 1402626.387 1704308.341 0 0 0 0 0 0 11172931.29 0 0 26387716.1 27442925.46 0 0 0 21358069.3 0 0 13458848.28 0 0 0 0 15809297.58 0 0 0 2157054.341 32923860.89 10045032.93 0 0 12476376.89 0 0 0 0 0 0 0 0 0 0 19298273.28 21841943.01 4303688.262 2527489.936 22719910.74 22421799.75 0 0 0 0 9207858.796 0 4470131.065 0 11354721.33 8008765.418 0 0 0 0 0 0 0 0 0 0 0 0 0 6361658.5 0 0 2085715.362 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33733406.04 34966436.4 6809688.478 5611464.408 17763839.53 19925883.37 0 0 6252928.742 4109734.135 0 0 0 0 0 3184195.329 0 0 4519187.185 0 2017418.693 0 0 6657209.677 0 0 0 0 0 8969486.17 0 0 3631268.057 3831740.758 0 0 0 0 7051344.729 0 0 5179206.868 0 0 0 25448306.55 25575644.58 9771466.561 64507145.53 - - - - - 235.166 62 4 235.169_154.3 51096626.97 18479916.76 6345689.74 3837212.898 8319892.295 12746103.66 0 7527138.555 12787687.24 11444741.52 0 12879395.53 0 0 0 11310845.84 9480283.427 0 8785392.414 12417540.63 0 0 7951043.941 6956252.354 0 8221440.821 5422225.972 11959530.59 10000560.1 10824477.11 0 8842884.682 12663909.47 11496814.3 8525999.895 18166114.29 6985565.019 10884274.65 8011468.396 0 0 5731636.923 0 0 9104180.647 0 3927154.748 2064478.233 2073865.692 16775022.85 3199890.436 4769733.809 0 12296727.49 0 12433108.64 4178006.574 0 17717860.33 14187826.17 18379164.36 14144224.98 15112127.8 15588724.2 16822772.47 9275425.742 7452163.234 0 11265552.13 8964115.4 676963.9246 13001524.55 0 18679307.62 0 14009236.56 0 0 0 0 9571371.875 0 0 0 0 0 7923145.61 5516862.723 0 0 11200698.41 0 0 0 22622916.14 25422583.9 4198258.517 5769229.333 26723326.12 25580962.58 0 4821571.649 13019713.36 0 0 2795813.34 5765568.079 2156573.241 12344710.51 4669977.629 10409883.86 9296322.942 7138428.355 11888465.41 0 0 802956.8252 3907605.115 2297709.734 0 0 2771931.3 7663599.819 0 6686828.205 4738175.335 0 0 0 0 4596510.781 0 6735712.493 0 3178870.084 2768431.564 7780267.335 0 7938713.638 4770087.699 7620875.369 5067204.736 36919722.18 38981845.81 9124405.755 5081098.231 16116634.95 18622311.09 1693243.108 4421474.744 4608223.596 3489607.193 4733827.123 3580604.878 3528248.531 5638019.423 5128942.908 7768490.076 6283597.097 3741575.724 3365510.709 4777713.419 3722559.987 4634742.138 3623500.974 4034008.542 3678683.557 1953344.443 1631806.845 3349809.664 3834307.365 2356602.897 4776786.642 2296655.759 3093055.639 2861575.661 2274239.156 3967333.363 3954243.924 3684409.52 2585895.295 3391349.722 5980318.795 2372769.646 2928810.974 3716690.266 2567253.249 23096695.56 23885859.21 8576048.727 59152392.92 C09350;C09376;C09399;C09409;C09677;C09686;C09712;C09721;C09739;C09743;C16942;C16949;C17489;C17491;C17492;C17504;C17609;C19678;C20309;C20404 Bakkenolide A;Confertifolin;Drimenin;Eremophilenolide;Helminthosporal;Hydroxyisopatchoulenone;Polygodial;Sclerosporin;Tetradymol;Valerenic acid;Curcumenol;Dehydrocurdione;(4S5S)-()-Germacrone 45-epoxide;13-Hydroxygermacrone;Curcumenone;Sugeonol;Chrysantherol;Germacrene A acid;Germacra-1(10)411(13)-trien-12-oate;Artemisinate;Artemisinic acid;1-Deoxypentalenate M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=FEBNTWHYQKGEIQ-DHZHZOJONA-N;InChIKey=ISFMXVMWEWLJGJ-UHFFFAOYNA-N;InChIKey=ZYPUZCWWTYIGFV-WDZFZDKYNA-N;InChIKey=DWGVRYKQVZGSIB-WDZFZDKYNA-N;NA;InChIKey=HUZJLWLCLJEXEL-UHFFFAOYNA-N;InChIKey=BOBZQUWDNGGBHD-UHFFFAOYNA-N;NA;NA;NA;NA 235.169 154.3 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 235.1692_26.3 2204918.88 2460790.35 2705069.022 3218895.535 1922343.892 2104453.734 1608550.186 2552361.873 2004114.045 2365898.384 1247083.824 2230432.77 960712.5776 1568436.429 1103029.648 4258699.811 1158385.772 956805.9025 1346183.987 2501242.964 1174267.81 1076199.259 2663055.366 1643062.806 2729215.452 2765330.344 926398.4938 2440016.387 1575881.371 12365158.41 1077059.584 3081205.145 1567373.851 1555870.942 1259315.762 54895853.38 3479290.878 1539631.645 1453088.652 1328981.027 1129395.723 3235897.482 788187.166 876513.0945 4364519.604 2114026.84 3040529.398 2676730.144 2629449.785 4948279.94 12064755.87 16286967.56 3793225.062 3397174.413 5810472.48 5090067.117 5273176.946 2771740.404 1714961.164 4251260.92 2751572.071 2473499.516 8158366.432 21392918.03 3446281.42 1728713.197 0 1675148.303 0 0 1681827.738 1601158.72 1482557.607 894828.2999 0 0 1575184.165 1076441.28 2737722.057 1673428.991 0 440196.5563 1093292.388 9193720.208 0 3603312.549 0 8067992.852 816832.5345 0 434533.3022 8507031.235 2570127.942 3686926.583 8491811.933 6494358.173 5590064.053 4421682.977 9573714.251 10367242.96 0 909948.2899 5761147.85 14258518.12 6716437.799 0 950291.4152 0 989559.704 5105090.937 12301087.8 2336066.975 0 0 3225227.655 7425219.98 0 0 7006999.294 804367.9509 14524529.24 874450.8695 1703501.498 2191071.989 1502110.376 0 1896203.2 3793279.098 4519239.459 1494059.367 0 6198104.996 5987414.518 812181.8734 0 2965870.194 0 0 2504495.119 0 3200683.236 1391343.272 11030909.16 9581983.141 5919122.993 3417530.904 5311590.742 4971998.078 946789.0222 1056486.694 561227.6422 933485.5692 0 710209.5533 605529.9929 697833.6586 25994404.09 39695794.34 8257739.675 4299613.082 0 7938639.569 388840.5561 5100297.624 1185315.166 0 2156402.438 583392.5513 898486.2684 4115948.452 604193.5907 1152553.767 707398.7068 729109.6969 4590487.106 4624358.828 0 1504798.058 3773504.796 5547381.751 206911.3115 2664331.076 560616.313 0 0 666519.9404 297826.8091 4541278.627 5444286.505 4120763.021 0 C09350;C09376;C09399;C09409;C09677;C09686;C09712;C09721;C09739;C09743;C16942;C16949;C17489;C17491;C17492;C17504;C17609;C19678;C20309;C20404 Bakkenolide A;Confertifolin;Drimenin;Eremophilenolide;Helminthosporal;Hydroxyisopatchoulenone;Polygodial;Sclerosporin;Tetradymol;Valerenic acid;Curcumenol;Dehydrocurdione;(4S5S)-()-Germacrone 45-epoxide;13-Hydroxygermacrone;Curcumenone;Sugeonol;Chrysantherol;Germacrene A acid;Germacra-1(10)411(13)-trien-12-oate;Artemisinate;Artemisinic acid;1-Deoxypentalenate M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=FEBNTWHYQKGEIQ-DHZHZOJONA-N;InChIKey=ISFMXVMWEWLJGJ-UHFFFAOYNA-N;InChIKey=ZYPUZCWWTYIGFV-WDZFZDKYNA-N;InChIKey=DWGVRYKQVZGSIB-WDZFZDKYNA-N;NA;InChIKey=HUZJLWLCLJEXEL-UHFFFAOYNA-N;InChIKey=BOBZQUWDNGGBHD-UHFFFAOYNA-N;NA;NA;NA;NA 235.1692 26.3 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 235.1693_205.2 3729872.034 8053838.272 9237814.082 8020931.839 3692766.817 4746113.259 7793602.818 4794329.009 0 7681400.954 3781072.556 4520238.162 5433516.777 7677703.59 7989536.816 3550715.897 1875643.063 4783514.213 3568556.414 0 0 3595035.077 6590597.567 4293253.224 3495286.02 3336947.861 0 0 1635494.888 8787995.142 7017050.88 7767677.746 3539704.72 5235822.983 0 16053500.9 11837099.62 0 4177193.335 5640328.872 1727385.179 5880382.013 2739730.665 8514656.427 0 6105276.53 0 7080252.464 6426983.514 0 9691444.463 4834414.262 8105412.35 0 0 9946387.796 7215662.367 2776810.608 545333.0995 6311305.431 268411.8987 7155770.008 6066577.847 3418128.654 3366182.763 3042521.668 7993822.005 2614193.181 6944254.703 6678697.934 3286746.856 7821636.154 4333243.955 8238793.333 2108505.29 268202.3067 5031635.181 3925869.125 1927604.986 6538000.124 6062233.102 5426920.936 5197522.522 619839.5198 4968686.142 2201821.08 5270417.563 3405877.66 6515955.34 3321485.395 6749726.235 1044971.079 273458.0571 2998198.064 7746666.69 682321.0079 8626935.969 3984566.85 3343848.458 3058110.652 5945794.068 8150994.967 10340607.32 6084710.449 4873390.348 5208612.379 1065041.882 1152243.911 10684198.5 2690421.197 1824078.802 6330311.732 7950716.182 7319386.22 4549591.333 9351219.229 3055574.871 3035656.537 6432895.673 5948282.991 546777.418 2084573.55 4757268.669 2085185.515 6786237.562 5546699.187 8470683.75 5677886.199 2634001.536 2157068.219 3465344.038 515884.7768 7136999.794 6031589.373 3483791.404 2182867.775 765521.1206 7158926.552 4173953.454 2608382.457 6747114.191 4655951.708 9228887.165 684088.0535 4767317.412 9071259.842 495774.9929 6329334.42 1080044.916 725249.3655 5928928.755 8870070.49 2999073.729 4504530.404 6052433.217 7753722.696 13675751.93 4333635.349 9121764.85 2946696.106 4016691.987 6338727.716 694051.4248 4334569.381 3760566.987 12802781.91 851120.27 3200246.831 2365083.008 3927285.547 4884930.752 3472939.689 2794082.926 4698292.673 4442828.06 2619941.832 2787752.047 9429994.804 6225792.701 4155897.224 1304889.589 5469124.951 1046918.949 6362859.479 5149376.243 3709086.996 1412525.255 2483353.282 5074164.232 9179341.724 2352006.883 C09350;C09376;C09399;C09409;C09677;C09686;C09712;C09721;C09739;C09743;C16942;C16949;C17489;C17491;C17492;C17504;C17609;C19678;C20309;C20404 Bakkenolide A;Confertifolin;Drimenin;Eremophilenolide;Helminthosporal;Hydroxyisopatchoulenone;Polygodial;Sclerosporin;Tetradymol;Valerenic acid;Curcumenol;Dehydrocurdione;(4S5S)-()-Germacrone 45-epoxide;13-Hydroxygermacrone;Curcumenone;Sugeonol;Chrysantherol;Germacrene A acid;Germacra-1(10)411(13)-trien-12-oate;Artemisinate;Artemisinic acid;1-Deoxypentalenate M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=FEBNTWHYQKGEIQ-DHZHZOJONA-N;InChIKey=ISFMXVMWEWLJGJ-UHFFFAOYNA-N;InChIKey=ZYPUZCWWTYIGFV-WDZFZDKYNA-N;InChIKey=DWGVRYKQVZGSIB-WDZFZDKYNA-N;NA;InChIKey=HUZJLWLCLJEXEL-UHFFFAOYNA-N;InChIKey=BOBZQUWDNGGBHD-UHFFFAOYNA-N;NA;NA;NA;NA 235.1693 205.2 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 235.1806_15.6 0 0 18405383.55 18529895.36 3208514593 3304996189 0 0 0 0 0 0 0 0 1519706.354 0 0 0 0 0 0 0 0 0 3082796925 3254860899 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2976802103 3101801246 15121816.84 15817669.7 0 22365173.48 35877820.37 35993071.89 3375336024 3358121806 22801454.14 22497812.58 22677484.78 22752393.34 22604824.77 22489029.44 22315308.25 22345075.17 22287311.97 22208394.02 22226508.85 22179354.35 22167531.59 22152576 22130954.61 22098410.18 22104879.47 22076857.66 3210709284 3189770265 22603699.46 22475596.04 22486567.76 22425461.87 22402281.79 22320955.3 22269460.13 22284138.47 22160821.27 22150258.29 22097948.6 22111938.87 22115051.52 22099468.11 22071714.95 22075197.15 22076441.2 22068422.12 3180523327 3083756576 34365798.39 34972701.85 22579278.89 13107523.62 25663628.22 25007810.04 3222642084 3205581923 13780959.52 12959372.18 13368561.36 13188445.78 13083415.62 12800387.78 12822286.5 12828400.28 12833013.87 12786209.91 12817613.5 12769548.62 12705462.12 12746150.36 12687742.04 12647016.35 12648513.31 12655658.43 3319373623 3352969453 13179824.36 13144068.41 13229880.88 13161512.73 13084548.03 12921892.91 12851581.88 12840182.88 12768037.13 12750034.84 12705527.02 12688646.16 12667715.5 12670120.77 12668070.69 13677285.86 12638161.15 12649562.41 3106113302 3135613849 23912483.71 23141793.4 13082806.96 0 11612677.72 11704249.89 3085458470 3264298087 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3261679693 3186394879 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2935246333 3015627498 9814193.001 11751363.34 0 0 C07073;C10751 Lidocaine;Angustifoline M+H;M+H Multiple InChIKey=NNJVILVZKWQKPM-UHFFFAOYSA-N;NA 235.1806 15.6 2;2 235.2053_15.3 1936244.447 914515.5786 1109851.139 637455.4219 6494677.649 3790625.02 551400.9741 526458.9665 537094.1474 589713.7247 412259.0502 886993.4027 719414.1103 425663.8482 564646.3717 483072.3047 314499.4071 500592.8946 500202.8359 483527.8979 445431.4967 523931.4547 565644.5557 420510.6662 0 6547369.057 397856.3543 546190.8429 604443.8066 456912.9019 410825.0192 487417.6102 568294.551 417862.9603 670937.2254 672284.2586 553074.821 590783.4528 588692.0742 374254.2255 680211.0642 648122.3684 580994.4961 356505.5529 6075635.552 3822011.438 414081.9951 515842.387 2777850.903 660303.5152 484330.1969 496181.6713 7654716.214 3413226.144 625825.8664 614024.1964 609296.4055 381829.4813 509604.9025 380113.7373 497454.8806 461008.4319 622152.1737 805122.7171 406096.9715 356408.2844 518870.1706 477889.5835 450373.963 459648.1347 401198.2045 417089.1132 7748487.962 6601015.664 411576.9742 456854.6424 404092.6965 358408.8033 404733.7529 405993.6068 386706.8242 413808.7074 413001.2657 394617.3599 327234.0974 439080.6306 442703.5452 296566.4772 431712.0991 367008.5302 407956.2855 391783.8016 4769429.353 6515887.882 445134.2173 388349.5312 580507.0192 566412.0822 430875.0837 379484.0582 5344790.205 5554145.121 267824.5449 393363.0975 357243.9437 415268.5807 416987.8826 509585.3376 471935.2296 435419.6035 411516.0636 410208.6156 411149.0992 427461.9067 388781.536 389261.823 410157.7617 421447.332 375376.5054 407022.3977 7023733.011 7759146.62 375881.2777 445240.3745 356395.1227 398113.5443 377321.5109 399878.3637 377261.5535 397848.9156 295345.3053 378067.6823 475903.4049 452485.4886 464905.7738 232660.6286 359860.7232 436239.5445 431875.2108 442808.8037 6515993.658 6690158.29 424604.042 357415.9681 708832.2529 226384.7081 352913.2895 349038.5169 6039857.236 7144079.082 336394.8709 384056.9081 319613.0233 352356.145 390752.1062 359566.2128 369987.2751 357672.6787 348484.5273 245665.1878 317367.7248 329254.5251 381530.5134 294238.0268 349510.1652 378176.2892 335042.3916 6308993.979 6859857.795 508569.2321 339380.61 444152.479 234356.3539 283358.5664 413358.101 417193.7536 423679.155 336431.467 316922.5771 302981.6615 407628.9144 360823.4159 406639.2416 330333.0066 354222.2319 5277912.014 5582083.238 354938.0648 311201.9085 554591.0688 1684588.576 C08630 Lupeol acetate;3-Acetyllupeol M+2H Unique NA 235.2053 15.3 4 235.2057_111.9 665978.3829 577803.2258 677126.4069 337164.8709 379185.3781 567342.7879 856906.6244 634646.0713 683979.5039 576874.2238 331167.6922 707894.1767 1239021.177 958463.2921 747107.0707 764636.1427 683540.7619 724594.1677 714313.8033 469544.4208 575895.8603 663894.8976 944343.7557 904981.5792 0 454214.8096 783156.278 819994.0706 1110054.757 1437480.636 725131.1534 864733.0528 886161.4412 868210.6402 768202.6286 836378.0045 1276807.141 706410.4572 844859.0715 755622.1635 1035109.431 991076.3661 794063.4851 848116.6888 834154.9413 708166.144 729916.8196 1091445.244 946621.0925 986179.4416 1407333.321 559182.9812 678698.6555 478727.8082 1003897.168 1146338.087 918137.518 947275.291 1109748.429 947644.8799 955441.6671 1252935.682 1401151.383 1147845.781 937750.4164 901203.6919 930243.7904 523062.3753 832971.4283 817462.6483 624555.8504 1067933.006 718162.7351 884015.4828 832849.0668 691018.8816 557659.9029 658511.8747 563566.8851 309431.4079 726115.873 755101.9464 764409.2896 654997.0235 558273.8569 998084.2827 630152.6356 413202.8816 420440.0976 555219.829 712269.3486 675380.9423 784631.4908 333838.5862 398401.079 812614.701 815735.9919 758909.7115 1370436.738 1103509.851 531916.7851 619382.1006 1132909.724 786217.3906 812049.2573 541297.4113 992116.3952 914411.7303 1063964.67 1141114.747 812146.5806 773097.2843 1058867.298 1103365.669 676502.1174 801057.6474 528416.7512 811982.8303 1010856.535 610449.4704 684942.4668 689287.514 428264.9073 639272.6122 463861.8015 826900.0704 735329.6688 832536.0672 767463.3473 414191.1358 878164.7268 690250.4481 788266.844 946980.5313 793268.9521 704530.7098 551180.1022 892386.8005 712851.0786 864269.6388 648190.5666 608722.3682 866538.9707 1048502.883 710888.6498 1182339.079 543787.0145 1037259.261 759159.1587 668755.5816 835882.7549 714070.376 543331.1924 624081.597 682883.4077 555176.1096 791887.1856 538905.9195 1030241.12 685728.1175 926269.6185 722793.6715 156693.0103 755475.7363 67195.75939 766513.4685 798953.9475 551874.818 748587.1248 1058384.716 1026099.977 906993.2817 653993.7828 764026.579 1423011.249 1003161.869 821000.1633 780799.313 968627.2671 781984.8303 1159672.186 710367.961 767889.2915 719516.6904 783424.4684 715285.5218 623019.9114 708936.6796 655391.6373 853205.1343 446516.4774 C08630 Lupeol acetate;3-Acetyllupeol M+2H Unique NA 235.2057 111.9 4 235.2462_26.2 0 0 0 0 10403430.26 9966204.632 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8368452.239 9411675.416 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7970775.791 9150509.11 0 0 0 0 0 0 11072715.78 11498834.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7433507.007 0 0 0 0 0 0 10622188.38 11042909.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10463576.97 10693314.92 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10222753.98 10005877.69 0 0 0 0 0 0 10752453.26 10870449.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10545103.76 9829080.939 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8494285.194 8503270.392 0 0 0 0 - - - - - 235.2462 26.2 4 235.8865_174.4 0 3706009.984 2924173.689 3782813.348 2464447.058 2919317.17 6522219.348 6019532.668 3159470.567 3487623.07 3700130.668 4134844.359 5319645.563 3607961.364 6103758.192 3190705.592 5318132.2 6437645.357 4672292.592 7086529.773 3965682.226 3943859.926 4023122.799 5477027.444 3925980.231 3632772.261 7417723.152 4447134.852 4788119.492 4884064.342 6460915.768 5761508.223 4524473.986 6084551.062 6746559.675 4487262.161 6936141.595 6491505.746 7295084.546 5445689.432 6969762.622 4249443.273 5026969.039 5199287.615 4187663.083 5729557.791 7561353.084 9166294.884 12142480.27 6652995.702 2211644.91 3665666.223 6143543.214 5577936.071 4226481.278 6385106.681 5605266.366 5582298.058 4228888.903 6378136.824 8433440.171 8079232.579 5809757.042 2971157.916 5115673.851 7098673.104 7539678.036 4030576.488 6252782.597 5887819.265 4677120.521 6198012.942 6675329.267 5865775.073 4908650.947 5036506.618 6014890.67 4572368.023 4570562.011 4375363.794 4457909.676 4642782.841 4611546.752 2242424.512 6033145.169 6828450.047 5237530.689 7261587.98 6499319.632 5504563.614 7368591.25 6623312.314 4979400.289 4571791.623 4818026.387 4198873.045 6549946.015 8221313.391 7481765.632 7801908.071 4198633.705 5999467.586 4493626.621 6669602.409 6541697.779 5792070.795 5351341.171 7486131.153 7568111.794 4030197.048 3457711.446 3830347.326 2105901.489 4196131.112 5566203.786 6582575.004 6337611.079 5278466.142 5918425.275 6025227.787 7127995.899 6579168.791 5699031.214 6557121.096 8530051.883 3702515.168 6324370.714 3702025.406 3852447.278 5875373.108 3531760.531 5017570.066 8196199.532 6979130.281 4790336.757 6069027.184 7771177.393 5647477.247 5487623.254 6266440.3 3020057.712 2823519.989 5912787.668 7501491.152 6215802.158 4623477.369 3693358.717 6289389.953 7457080.138 7966697.888 4970146.672 9483249.146 5900493.843 8024381.93 5936004.304 5577811.404 4887615.841 3731124.623 5156924.578 5870211.968 4951391.071 5004726.092 3178061.591 3606990.952 3061775.856 4566589.576 7673047.308 5536398.403 8026430.874 4459156.611 5233738.838 3619087.932 5532543.615 4241549.929 4516517.512 7515172.422 4537193.216 5400221.907 8264895.957 4249321.395 5227922.588 6438265.079 5154713.468 2896416.642 4881269.352 4559892.274 5339528.423 7737435.496 6649356.858 4628499.155 3375071.122 - - - - - 235.8865 174.4 4 235.9101_17.1 146307.8047 81129.12903 0 0 76960.79723 0 107528.1843 0 0 149065.9271 0 100308.7904 0 114757.3374 114080.0465 119813.5969 0 126683.6102 0 0 106778.0244 105504.6069 118556.1195 129187.8298 0 0 125920.438 100847.0122 92594.9286 0 0 0 0 0 111850.0614 118230.4864 0 96130.37403 0 115062.8014 0 0 0 93196.74808 0 84435.88306 0 0 0 87784.8726 0 89036.42844 0 110070.4873 111081.084 0 120318.9626 111135.0016 0 0 0 99316.55451 0 0 155423.283 145869.3742 0 0 0 155239.5815 102858.8918 107592.6644 99372.85783 117802.1727 90675.42742 104807.0818 0 0 101135.915 106285.7595 92549.18259 117007.7234 102059.671 0 0 0 102303.8111 91164.02567 105571.948 113929.6499 91488.48543 99362.3606 0 0 0 85877.24001 0 70620.53999 80091.18865 88198.19001 110622.5026 107533.9335 121474.5339 113690.709 99234.47129 0 0 0 59568.98666 104338.9525 94702.61023 119264.0261 0 92658.61724 0 0 0 111762.4881 0 0 101529.2217 0 0 0 0 0 100628.1701 0 0 0 0 0 0 0 0 0 0 96356.75511 0 112762.0692 104279.6707 122172.1222 0 0 0 89047.56774 86244.46616 0 90709.77942 98347.61493 93899.52196 0 97528.29139 119332.9921 92437.79076 125683.6559 0 0 107120.3585 0 117418.2765 120839.8586 114634.0266 0 0 121471.209 0 96385.2263 114885.6242 0 0 131576.0785 0 102929.3011 116783.6633 0 0 0 0 0 100420.576 0 100109.7043 101736.7504 110976.4359 0 100947.6983 0 0 82211.65421 84843.64043 C19212 Bromochloroacetic acid M+ACN+Na Unique NA 235.9101 17.1 4 235.9205_70 4227776.174 1620587.003 1731173.17 1715101.418 281532.9198 267018.4441 498299.4424 0 0 318757.6056 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 797494.071 0 364865.7883 0 0 0 1193922.909 0 0 0 0 0 1802767.948 1817620.866 1848594.83 1813693.211 1678532.667 1734250.575 0 294953.9113 0 0 0 0 0 0 0 0 1032336.513 0 0 0 0 0 0 0 0 0 748587.8872 361316.7197 2026814.489 0 0 0 0 0 0 0 0 0 441748.9317 0 2012339.846 1218647.848 0 0 0 0 0 0 1655259.9 1737922.513 1844652.478 1927332.84 2026093.775 2014656.04 0 0 0 1551332.564 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 761007.7117 0 0 0 0 0 381016.5098 0 773406.6251 0 0 0 0 0 0 0 0 0 0 0 0 1810278.466 1809983.215 1915507.084 1707897.138 1907042.248 1829061.209 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1507385.235 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1809156.638 1744482.044 1583397.148 4046845.477 - - - - - 235.9205 70 4 235.9671_84 386796.9 623978.3195 0 0 639350.3929 528219.7404 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 668705.8219 743345.4914 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 617346.2018 726821.8874 493596.4108 0 755347.813 396038.5559 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2105124.322 0 0 0 0 0 0 0 0 431854.8471 561374.6072 0 0 387810.955 473431.9974 0 386735.4692 304979.5862 321906.391 0 0 0 0 0 0 0 0 0 0 2326298.372 0 0 0 0 0 0 0 299173.3582 0 1571073.101 0 0 420028.0777 0 0 2200112.952 1211076.705 323631.3135 0 0 0 2418629.29 0 0 0 0 0 616620.1814 575145.0427 0 0 462142.8528 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2437851.586 1767243.751 0 0 0 0 0 0 0 612529.702 0 0 0 0 3919983.617 4844468.855 0 1805141.489 0 0 0 0 0 0 0 0 0 0 0 0 C14453;C14839;C14840;C14841 4-Bromophenol;Bromobenzene-34-oxide;Bromobenzene-34-epoxide;Bromobenzene-23-oxide;Bromobenzene-23-epoxide;2-Bromophenol;o-Bromophenol M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple NA;NA;NA;InChIKey=VADKRMSMGWJZCF-UHFFFAOYSA-N 235.9671 84 4;4;4;4 236.0409_82.2 1680839.234 6585402.198 3798472.074 3487002.715 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1269269.17 0 0 4305818.846 4290019.095 7098367.763 5966459.686 3351945.505 3357059.612 0 0 0 4338740.882 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3085126.047 3389320.966 5703489.878 5061383.881 3730857.039 3483689.485 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 563287.226 0 0 0 0 0 0 0 0 0 3014800.575 3148183.264 5066615.004 4775051.488 3473528.646 3439628.611 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3437037.9 3433833.49 5820990.732 392890.5502 C01800;C10897;C11685 Deazaflavin;5-Deazaflavin;Carbendazim;Mecarzole;Clorgyline M+Na;M+2Na-H;M+H-2H2O Multiple NA;InChIKey=TWFZGCMQGLPBSX-UHFFFAOYSA-N;NA 236.0409 82.2 4;4;4 236.12_26.7 2011799.569 7390556.166 0 0 2078098.311 2189966.649 1281159.242 2406903.059 5386842.325 4372750.269 2646850.297 1859947.154 3536967.077 2712482.765 1749476.466 3585266.988 2889875.814 2382518.803 2871406.964 2771372.156 3645345.485 6046712.826 2611054.206 3623230.032 2356750.958 1621513.712 4267411.032 1567061.969 3249858.702 0 1780499.115 5212040.05 3042341.097 1535716.049 10009927.33 0 7297359.077 4368767.753 2296805.976 5356631.398 2265872.652 2832443.624 1798626.853 2536530.847 0 2152814.38 0 0 2337249.084 1440246.218 5590912.446 7521682.567 4279455.444 3607791.024 5970879.947 1558273.185 1205877.534 1557219.202 0 1017980.313 418439.0115 2076453.387 1931050.951 2092769.339 2842686.077 3896896.044 2834804.982 384939.7721 5199500.715 3070059.162 3732832.311 2541256.761 3038315.374 3484531.585 4473277.433 6193853.825 2114699.293 4742903.804 3585180.38 0 2081588.885 2973219.494 0 8046634.093 3249849.889 9456567.526 1907478.057 1166013.399 3436485.325 1982706.962 2326124.103 2508389.724 3537962.33 3237716.17 5666070.211 6828103.544 2373418.909 1419208.64 2602328.242 2061905.256 3738931.092 2895010.308 3499988.589 6191485.751 3951614.639 2461080.593 5974493.6 3701913.237 0 3749218.052 5387066.375 6973772.529 3529825.783 2858671.686 6267382.268 2629274.377 1607809.126 2883115.092 3831084.979 3081875.744 3024054.219 3246335.474 4540553.899 7712018.68 1788512.061 1780073.817 1985162.461 2611739.731 1124015.208 1708234.732 2075068.592 2692258.557 7428927.757 2098856.604 2239274.041 2527669.614 1768257.028 2032418.562 2138654.615 2531667.277 3504561.147 2166219.868 0 6426884.219 4075245.07 1714135.194 4555188.773 7556787.337 4151316.027 3778617.334 2591403.921 1643715.136 1154185.395 1877265.882 1380394.262 2417565.663 0 0 6887986.842 1946144.063 2295286.76 3560581.896 1450950.901 6698628.34 2422240.66 5170895.99 1300298.391 3797989.803 3811728.469 4790141.25 2140363.509 5894879.881 2256778.782 4406082.528 3151946.116 3705901.739 2722771.725 5774701.792 4794909.495 1104410.361 1857122.749 6321798.777 2319158.701 2997532.436 1599242.6 3479795.993 4827164.946 0 4395207.112 3200750.278 3537615.006 C10568;C19086 Anantine;Methiuron M+H-H2O;M+ACN+H Multiple NA;NA 236.12 26.7 4;4 236.1281_10.9 220886.3248 246466.6828 228119.4659 245595.7244 0 0 0 244431.6978 259201.1979 318347.7078 0 0 0 0 0 0 1501499.293 227375.6941 232237.012 1357332.53 315554.9953 273673.8236 0 270025.6943 0 0 0 225680.0847 1881990.745 0 0 264725.0912 1359114.41 259044.197 0 0 246440.6746 225861.1907 208074.1022 0 274221.8994 240918.05 283453.5506 229693.915 0 0 221108.9805 0 204233.7657 776574.1593 1464576.159 3206984.41 0 0 134489.5367 153938.9067 634186.0875 139148.2186 0 182704.1825 0 98361.57247 168364.2594 572718.3402 152495.3509 147320.3012 158424.98 0 1835799.455 686139.8081 142066.2364 701265.8 0 0 143863.4647 156352.3651 165036.2963 135536.2677 131798.0677 147557.6379 133425.02 136469.8701 0 106909.4869 153665.2696 103203.0678 147822.9653 135253.1547 864392.8493 0 1385370.112 143973.0945 0 0 1409656.895 3458975.131 138764.806 200873.5631 195523.3171 181852.1195 0 0 190365.4223 6059343.517 194810.0532 1211361.391 191086.3557 187673.1196 0 0 214278.4755 188429.9463 168206.9982 180196.427 212981.7158 201602.7795 1022864.77 237400.6495 178003.1022 0 0 0 199802.5936 202221.5551 182719.8472 172555.3001 0 1478008.57 188799.9231 0 174994.816 1129804.652 217584.4919 159117.4088 157343.9127 1300067.181 201703.7102 224479.9896 195041.5189 160917.5948 0 0 187972.3837 208264.5107 196697.6716 0 0 0 0 0 0 0 0 0 0 2097887.554 0 0 0 0 2322465.527 0 0 0 0 0 0 0 0 0 0 2396165.538 2311602.667 0 0 0 0 0 0 1884782.505 0 1162763.983 0 0 915101.74 0 0 0 0 2130904.699 2566744.698 C09573 Lophophorine M+H Unique NA 236.1281 10.9 3 236.1492_16.1 1745574.715 356250.2073 339491.8234 291169.0352 251094.1946 0 254110.0516 192591.542 251136.4691 241602.3269 1376366.398 280517.5201 174534.5299 402462.0337 377494.1085 397775.367 440544.9995 375328.9912 280680.5394 296989.1005 305608.1242 328729.2341 2547924.754 222417.4422 0 2622748.954 265675.58 302635.0943 394552.0058 531894.3829 453107.4324 312095.7396 254181.8906 260905.4696 249250.4187 343240.1621 268382.8056 226575.8159 244433.3366 345245.0231 345258.2857 446482.7702 496311.9673 541215.2185 0 0 248279.2105 289869.0254 191793.5764 239019.196 216684.6304 238607.6378 0 2122588.624 279986.9598 307223.6157 409062.7398 343998.7401 318479.7644 262745.2066 334848.8015 299999.203 287806.2721 248810.3862 303630.0092 298340.2747 295685.2219 280635.0017 246467.6925 244316.9019 254343.0995 238702.9988 3664804.551 1918527.898 253772.4093 1115575.759 283570.8236 335315.5688 331132.9675 375743.9373 402658.4913 412016.2757 382909.8934 312203.9434 790473.3497 298375.1125 236516.7799 248216.0771 226103.5286 1005551.231 959741.0145 244290.0354 2565172.915 2222700.768 303816.8933 258347.3786 227283.2897 244202.105 201213.1138 253753.5928 695134.3292 3199640.073 199590.4334 240833.4381 220001.6221 241085.5226 295073.9374 240563.1129 336728.4491 376388.173 373799.4725 354095.6528 367889.1656 384409.2776 448578.8444 434893.6805 368712.1798 278573.1604 257955.4886 356395.058 1925845.827 2803002.158 232960.082 303595.1983 262428.0744 306756.2876 321783.2272 343573.0375 320189.3669 459558.2033 354371.0853 334189.7277 277729.352 306357.9137 861554.6483 262232.9003 266680.3141 961314.4696 284307.2634 233600.3257 0 3930970.955 366418.6115 375304.6836 394259.181 333452.9708 251384.223 198650.6371 2415126.789 1938838.094 198091.9766 221454.7985 219906.5032 254734.5797 232468.1992 931170.4121 316273.1578 360319.2657 323185.6107 797987.0426 229738.6062 964859.7528 240718.8139 222639.0409 153943.0773 2030035.734 264452.9161 0 2658655.638 910820.6627 341564.1212 389847.1614 325067.1748 958256.7448 247446.5635 219076.9447 950993.088 239959.9244 258247.154 214729.1903 247784.1154 222425.4275 255443.1442 308887.7039 330105.8264 1698348.818 0 223122.4816 207341.3273 221936.6331 218491.5156 C02131;C05135;C16399 Acetylagmatine;4-(beta-Acetylaminoethyl)imidazole;N-Acetylhistamine;24-Diamino-6-hydroxylaminotoluene M+ACN+Na;M+2ACN+H;M+2ACN+H Multiple NA;InChIKey=XJWPISBUKWZALE-UHFFFAOYSA-N;NA 236.1492 16.1 4;4;4 236.1726_107.5 1287097.305 774838.2764 671616.5681 655207.7367 695285.1587 938394.7053 1154694.786 479644.792 1054041.976 990040.3057 603086.4961 413106.0639 881368.8973 601799.8388 810798.9064 1131988.632 395110.5256 962999.5854 756155.018 732710.7093 663393.9077 783499.2742 653649.6171 630356.8439 962213.4368 427520.9948 847926.4992 751900.1707 938255.6041 1373129.263 454516.394 870583.6135 808380.846 963934.829 871879.5674 1385255.822 915368.3975 926803.2852 1041611.184 979980.1611 909124.7629 1178134.446 955638.0278 582210.3888 0 527099.3434 1173146.325 1070730.172 943240.9362 526252.1011 795880.3434 592868.0583 635486.3961 788967.8043 771812.7765 703433.428 914262.6667 1386118.878 1043948.945 1070752.191 1141020.874 1040481.363 938227.2921 1692542.477 836049.0133 978183.6687 1002950.71 910388.2209 753348.1673 774490.0091 1015570.279 1001788.565 951412.097 846760.9603 871519.3286 642817.2999 1028845.582 592648.9777 855725.9187 877200.3407 842470.9779 592422.7327 547011.2118 482223.6914 529133.3313 647811.2814 664732.5226 789655.5891 769620.0853 625687.9133 809740.8667 482573.617 767609.1443 626854.9605 1177057.178 1237499.286 1230032.07 1044987.572 851804.4543 850745.1098 894625.9941 933723.2574 914907.0237 479727.7346 944410.7203 441037.0979 959682.4864 1011481.542 663165.6822 633017.9644 1196362.661 859712.0486 863164.8489 970880.9355 728291.7477 615090.6681 716646.2444 868368.729 1015717.04 1116021.71 778493.9125 915539.2928 891540.803 788663.3377 744200.9539 972803.1275 756546.419 932571.7756 1738217.026 928531.1296 957812.4743 769134.4498 821236.7124 781399.0596 1417919.148 607003.735 746206.8217 538173.3719 905063.8399 1218769.666 835663.2594 288532.8561 926731.6307 1477665.05 1045758.988 1137792.642 968539.5524 945748.4438 593146.2462 759660.5821 717582.5041 919246.1015 487258.7459 547066.261 753861.9339 841536.6392 723996.2603 1275471.013 554219.876 848108.4955 829094.0839 463518.2137 678493.9166 1697169.103 334925.8599 710951.3603 814427.8351 696278.524 847473.625 1056285.073 1323910.148 935056.9288 915767.489 1043250.878 793266.3097 1176322.527 813889.7185 767166.2167 1074903.823 847526.325 1164694.763 920610.5378 774401.7638 857440.5149 943310.6565 758309.7326 594089.4941 551176.0385 576720.3111 1005012.078 1040054.293 - - - - - 236.1726 107.5 4 236.1726_283.4 1383919.264 1780696.46 1861389.238 826707.9244 793966.506 153678.7014 1951939.008 1485737.533 980637.9969 1337268.512 1841400.435 1419752.185 966694.0535 1245078.954 1102041.234 576856.281 1974568.792 1692523.455 1581435.242 490877.7117 804102.5885 1118660.033 355657.1895 626076.4368 1009225.6 552402.0227 444778.6616 910482.6326 1550744.516 1405200.575 1425759.931 879602.9496 800974.708 609231.7148 572323.6672 1864068.806 415744.9554 606672.6201 922428.3143 924687.2573 800780.0071 1507523.564 1623282.095 924471.9375 0 820465.8602 1352717.337 985468.2586 1624779.319 1440882.655 2041204.05 971221.8903 0 1062957.407 619510.133 1960751.888 1510034.448 1726113.217 428728.2211 1369535.137 828422.3407 903672.4563 797402.6849 1292716.083 1768981.945 725341.7926 522085.5421 983351.3906 1090855.896 861915.7182 665629.7603 1551427.511 931344.9011 1406013.873 1009987.193 1596157.758 1393025.619 1282007.56 1377716.77 1168086.63 1013257.537 594132.1547 603044.1761 691178.4868 662695.4439 1408006.34 382326.039 1866123.07 1175769.082 689173.8668 1409555.834 864510.3612 666781.399 1951025.622 1024886.642 1039447.329 1043495.458 825749.0762 1704374.307 869401.2414 1499031.236 1216736.699 1159737.802 525843.0823 937334.5766 1722926.592 979435.3254 1452277.907 1183715.034 1474948.376 2555793.389 1154719.913 541140.1484 1526649.036 1323803.01 746567.137 1012981.574 1319300.312 755633.9051 335377.0751 827462.0637 677986.6826 923236.56 799843.428 997297.0715 2194640.682 630997.8865 905546.4049 541591.4619 1235338.875 593558.9018 841524.1755 610873.3102 1308682.545 1117207.866 0 1376496.476 1446077.252 739166.5968 943239.4361 1527798.404 1666177.358 739631.2703 1727746.17 870518.4616 613214.4397 1367795.165 2164260.137 1841985.75 804709.8589 892639.7607 1032568.076 867140.6519 947159.2121 1543373.027 1760510.67 745035.2336 493105.4832 824272.6473 1128793.282 862034.2551 530904.2545 1024415.887 719082.6597 322913.1011 942532.7237 295857.5955 345428.416 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9459409.448 2741310.911 1969592.331 2950991.931 4642818.301 3915561.117 5449660.543 - - - - - 236.9724 78.7 4 236.9803_82.6 1836374.571 419644.5566 255894.106 203644.7471 140959.9403 187183.9291 162300.2294 328719.4103 504363.7257 648161.1093 588517.6504 326058.8473 0 658390.0611 576340.2388 628823.832 275960.2836 173881.2681 355231.347 242008.6329 294224.0895 583841.5934 129282.7423 277942.0293 145446.1443 134047.2536 167020.6676 246803.9646 842909.084 278393.855 416618.927 324947.6211 333621.072 444563.0833 584498.3742 133988.8491 321730.2892 962671.7132 257314.614 487593.4719 254100.9805 583028.5537 667133.1659 399671.4564 0 135605.8365 398973.6846 410711.2905 463906.8328 552421.7146 201999.5727 307613.0519 539791.1931 0 354796.6949 200497.4569 249389.4091 229325.1723 238859.3836 407267.3866 208628.1896 355216.4269 1729149.17 639974.6525 512083.3751 233040.8494 243228.7933 617174.8127 457546.5528 210184.8705 396081.53 514653.184 0 0 287933.3945 807782.4388 409655.6614 254767.2247 556806.8642 395795.5876 566950.7363 520533.104 433726.7644 296277.1411 1072186.288 0 666296.568 572985.9571 287414.5009 794078.7151 350872.7258 129523.4067 155349.2515 110616.0561 337183.6928 360274.7216 471429.7119 271843.8467 334965.104 322261.0397 0 0 811293.9902 278203.9329 1017829.995 284012.7077 614428.5382 377313.1975 687117.984 135158.6317 339245.6914 142187.4622 640003.4632 607528.0525 301607.9069 215400.6799 363305.4194 336864.2964 625462.0406 608991.288 0 0 348275.5589 497894.508 202730.3905 535494.3607 304225.7267 741487.8874 800938.5852 495447.1219 822407.5134 567145.1425 511993.7383 556040.4528 317118.4112 521735.4781 484963.8916 275372.0318 536400.569 478811.1318 78411.49015 0 286335.9058 269688.4842 329902.4962 333347.491 323216.1656 358353.085 159306.1222 318782.6197 420232.082 265922.542 316617.2981 253013.7616 342182.4257 371891.2259 425187.4917 394504.561 327551.4027 358235.2522 610141.3739 559668.9612 424114.3632 347967.6036 0 591077.7237 384935.9849 154742.4549 153078.3247 448780.4701 678211.7619 280597.896 250096.6529 395509.0111 482695.6492 433922.28 327470.3208 301583.6222 598582.5028 322250.7634 348272.0625 450996.3242 380062.3461 422409.1179 444907.8359 211526.5032 218373.2101 354543.3869 374552.9154 360656.6821 1252335.743 - - - - - 236.9803 82.6 4 236.9861_18 0 0 0 0 108342.0891 202411.9783 107962.4936 0 0 0 57253.30298 0 0 0 0 0 0 0 0 0 154960.4149 0 121413.4511 0 92551.42755 48295.3602 121673.891 69463.34072 90726.22011 0 0 0 0 110943.9352 217284.7166 75771.34955 0 116917.0319 0 124462.1305 0 47583.83144 0 155070.2082 150830.399 89317.20592 0 93328.06629 51004.44636 65411.46095 46638.55713 55024.57477 99675.15671 71459.34347 53899.67527 59742.05619 62627.76436 0 0 78841.50797 0 100296.0968 90390.43918 130487.4605 0 0 71225.56692 44055.55725 39043.31408 46090.24485 49101.80428 61266.68587 60851.9866 52295.21044 46263.22102 264199.8857 110310.4189 0 0 0 0 0 71539.91784 57098.62554 0 0 0 45468.19595 70025.63717 40433.40674 47292.20745 0 56621.83226 55043.23993 48499.34455 44056.66607 52556.15312 59611.45602 216827.1856 55061.90805 61862.97205 60507.67874 57123.34206 69952.59975 74410.57714 0 0 0 73107.76643 40909.13886 53069.88259 50432.23582 0 56125.44191 62738.12866 81720.39365 0 0 86505.07832 50734.83276 63755.26838 67637.52009 54076.79368 343989.7425 42969.72049 45897.30018 50525.87648 67773.1712 38811.53934 43452.41435 67298.02703 540044.6716 67456.32724 49135.87889 75045.48274 62987.63414 73159.27488 48534.21633 0 59451.08573 52392.23593 56248.18545 56428.40415 68451.4267 70241.1932 90028.29728 0 60684.70977 68925.64718 84482.16287 0 73305.25539 55780.44808 87808.56862 66620.39452 89255.57106 95578.50426 0 47893.29321 97268.79859 67186.83612 85410.00095 0 0 0 87355.45075 67420.38926 75866.3718 69098.46587 0 17139.17934 74207.59563 0 0 16653.65796 0 33895.51007 393939.181 111360.0738 0 0 0 240939.0359 38552.58437 16768.04411 16740.77558 17616.20143 45527.30611 0 33062.93476 22051.76324 C19544 123-Tris(chloromethoxy)propane M+H Unique NA 236.9861 18 3 236.9982_82.2 0 0 150376844.1 110475434.6 120518875.2 125606729 8531605.629 31084867.18 60604816.56 78847978.95 98210078.92 62982760.84 61380777.76 84521075.81 38099296.3 81638585.26 39192200.94 18177962.86 70940022.46 26539919.34 67444857.38 80593412.07 14563496.14 24467415 143843823.5 155012211.3 15445241.32 66406469.07 50144576.16 46296586.5 21931959.91 25189015.13 65418919.77 38992803.76 69175301.01 33984290.51 27456034.13 31356634.23 14992839.68 19344432.07 20963137.36 70708835.06 105039316.3 77142960.24 152683307 166160861.3 129774355.6 114327948 2168185.722 12572366.84 65261706.91 95609806.27 15003743.01 25046520.91 42255776.66 28529544.22 37257971.15 27214431.06 40608333.82 37562990.85 19593574.99 27707171.26 106396977.4 33419790.75 50837720.68 18132879.13 30294201.85 57614495.31 31369696.15 37214061.27 33621901.62 43818159.52 25401472.82 22994946.3 36520581.15 144431522.2 38097692.64 31277831.94 49828189.16 58978967.65 38720011.47 35500879.94 148796190.4 76746935.01 98830518.24 71960562.22 83981842.12 43996693.1 34604034.45 105381109.9 40159083.27 89845077.69 178970686.7 173359762.2 139770784.6 138046322.1 13543326.88 0 99228716.28 106673230.5 14128357.42 7888062.108 194411717.4 26815275.44 50620190.17 51569270.31 30284656.2 42507848.99 100113922.2 45094259.4 83151073.86 21381839.54 152231016.7 90248420.12 22215701.52 18350405.98 35238365.83 78489260.24 61258940.04 79786265.08 6292087.223 4151825.828 32540835.09 50872564.07 45006154.61 117802013.1 19886808.99 55554215.84 127952683.5 67939495.27 118447749.7 35380662.71 56412537.12 23362275.99 42750210.1 38952266.45 21171536.97 34246740.39 101080235.3 43413733.35 129180935.4 131172230.1 90556221.57 90856958 0 0 96764272.07 95871687.57 0 0 138489746.6 0 1588044.267 2345287.421 43317858.99 56945789.28 61538012.98 70528595.55 32687607.55 40215223.55 119526922.8 97587753.11 167941524.9 96090015.32 45849951.32 70290842.85 80819874.24 0 0 107575556.3 98726958.51 48794407.39 5904025.298 78330243.45 102049231.3 129461604.7 80357267.05 34577740.12 118742239.8 83236756.8 19423827.74 81120269.96 59197535.47 88119665.49 64238070.79 97235424.33 96237565.7 100135298 98819221.38 0 0 C14182;C14268 13-Benzenedisulfonamide;m-Benzenedisulfonamide;Fenpiclonil;3-(23-Dichlorophenyl)-4-cyanopyrrole M+H;M+H Multiple NA;NA 236.9982 82.2 3;3 237.0096_192.1 782544.6969 0 0 0 1384956.132 1250768.927 0 0 426523.829 546572.3129 635907.1512 1950800.027 423748.4928 774113.7217 0 771230.9078 565708.7482 0 621179.3118 266056.8121 637762.6488 761968.4868 884108.1408 374919.0738 1241238.817 1448856.415 0 453923.7451 528184.8315 0 0 1001161.185 508255.999 410846.5193 338584.6945 486860.6478 349157.0631 438409.7865 163415.7031 352024.4334 329656.007 666459.9567 505253.6537 886000.3013 1288971.737 1276087.467 455328.4892 387997.2054 0 140940.7558 835805.0451 926658.7798 0 0 0 0 0 0 139894.0759 0 0 0 569335.6648 143751.4888 1048131.144 0 0 314422.0367 0 0 0 0 0 0 0 295407.6331 0 0 0 0 0 873557.9505 1108930.312 238530.5551 0 0 0 0 1037804.268 502722.9697 0 0 606522.6754 547912.2627 502174.2659 429572.3296 139066.7929 0 523854.0281 265240.3147 589389.0167 0 831428.6037 0 716932.7528 0 0 0 334146.3042 250474.9952 0 0 821286.9306 543718.505 0 0 0 636867.6362 1303077.125 502498.2178 0 0 526475.1666 587857.8243 925463.0248 410538.0974 0 335476.3368 562890.9267 1233722.197 573192.7352 460678.8799 351765.8558 0 629950.5811 0 0 1391080.713 739473.1452 539278.5365 738836.5663 673064.0552 467043.736 0 0 0 0 0 0 0 658388.0188 0 309762.8304 0 731541.4114 510157.8697 818562.1417 541315.5692 1308024.262 282047.456 982429.1968 1048967.541 410918.0493 697892.9586 0 600379.509 543054.1947 0 0 0 562700.2025 624272.3583 0 854549.0839 803559.4126 780031.7512 942815.4972 597275.4115 494407.6083 782173.8603 906445.5978 807219.5638 522750.726 730815.3246 542623.4445 551147.1514 778133.5092 0 152075.1717 0 0 C07764 Methazolamide M+H Unique InChIKey=FLOSMHQXBMRNHR-DAXSKMNVSA-N 237.0096 192.1 3 237.0144_63.8 3837616.354 2427594.395 3529327.141 3397662.305 9657841.79 10088199.45 4781408.532 4983998.881 5466718.117 6441971.852 6375536.496 5377635.953 4740692.275 6464462.43 5262457.869 6284853.214 5815558.267 5406535.917 5487658.425 5672627.384 5868813.259 7117081.247 6488094.769 6139785.214 8990003.752 9127732.351 5599164.352 5448944.672 6189641.208 5154125.684 5971540.057 5578522.012 5651254.002 5588833.725 6167814.119 5780040.854 6369385.038 6688717.496 5406830.692 5987917.006 5775002.416 7800997.039 6773933.198 6340128.151 8703009.806 8861967.101 3471345.435 3148774.139 2628420.762 4344041.541 9376718.126 9309158.653 8218152.606 7676571.124 4919660.403 4268205.022 4477291.524 4624010.807 4855070.121 4890337.187 4589888.093 5666004.062 7038193.381 4510156.836 4699920.262 4474206.367 4227724.914 6089164.738 4733602.448 4734444.12 5180153.065 5728258.232 6775406.544 6815750.992 5097073.354 6122756.849 5560277.985 5085406.282 5217970.309 4552173.687 4474639.966 4890657.373 5385029.02 5132968.758 5872698.292 4644931.893 5213134.708 4952538.479 6616317.823 7334158.786 6229590.082 6336890.829 10153803.59 9331575.274 8757881.17 8752512.049 3103415.216 2186621.003 5313648.678 5761996.024 8591314.975 7255610.462 4325429.147 4664971.987 4880526.216 6122416.387 4903637.047 6076594.044 6764942.655 3968584.761 4520430.082 4240432.666 7411203.535 5284661.428 4502442.282 5821622.009 4424999.067 5645695.938 6169434.701 5559148.426 6772929.553 7483234.796 6467407.484 5212655.528 5085976.604 5656570.074 5593070.237 7117449.223 6301786.654 4769555.536 7080837.099 4454490.564 6127449.411 5675180.474 6217364.539 6005629.46 5558684.956 7479562.843 8186178.23 9767681.856 9159454.839 8434368.291 5247626.611 4222787.994 1837330.876 2445010.955 2534264.073 2021034.603 6197787.328 5611906.179 6221608.86 4957555.973 5658185.761 5651894.297 6735564.532 6548715.102 5458248.784 6394058.953 4749219.413 5051396.565 7636289.623 7639969.795 7212783.188 7170913.957 6378846.298 6400017.86 6424901.404 4786139.335 5230700.576 7168785.595 7800230.968 6472017.439 5207577.774 5923693.131 7680572.42 7881053.778 7446697.685 6096826.411 8192351.835 7238407.032 7534034.266 6116989.459 6389647.156 7178603.965 6659762.603 6226333.332 6556421.738 2512497.162 2572700.02 2220419.97 3960096.325 C00672;C00673;C01752;C01938;C03175;C03830;C03861;C04033;C06203;C06204;C10290;C11437;C16637;C16913;C18077;C18079;C19511;C20462 2-Deoxy-D-ribose 1-phosphate;2-Deoxy-alpha-D-ribose 1-phosphate;2-Deoxy-D-ribose 5-phosphate;Scopoletin;Naphthazarin;58-Dihydroxy-14-naphthoquinone;Shikimate 3-phosphate;Shikimate 5-phosphate;34-Dehydro-6-hydroxymellein;Dibenzo14dioxin-23-dione;Diphenylenedioxide-23-quinone;1368-Naphthalenetetrol;1368-Tetrahydroxynaphthalene;trans-o-Hydroxybenzylidenepyruvate;(3E)-4-(2-Hydroxyphenyl)-2-oxobut-3-enoate;2-Hydroxychromene-2-carboxylate;2-Hydroxy-2H-chromene-2-carboxylate;Acamelin;1-Deoxy-D-xylulose 5-phosphate;5-Deoxyribose-1-phosphate;5-Deoxy-alpha-D-ribose-1-phosphate;Anemonin;Pulsatilla camphor;Methylenedioxycinnamic acid;MDCA;Isoscopoletin;Potassium bis(2-hydroxyethyl)dithiocarbamate;Bis(2-hydroxyethyl)dithiocarbamic acid potassium salt;57-Dihydroxy-2-methyl-4H-chromen-4-one M+Na;M+Na;M+2Na-H;M+2Na-H;M+H-H2O;M+2Na-H;M+Na;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+Na;M+Na;M+2Na-H;M+2Na-H;M+2Na-H;M+NH4;M+2Na-H Multiple InChIKey=KBDKAJNTYKVSEK-PYHARJCCSA-N;InChIKey=KKZFLSZAWCYPOC-VPENINKCSA-N;InChIKey=RODXRVNMMDRFIK-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=AJPADPZSRRUGHI-RFZPGFLSSA-N;InChIKey=XXQFKXPJJNBLSU-VVLSSCEONA-N;NA;NA;NA;NA;NA 237.0144 63.8 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 237.0193_50.8 0 0 340839.3914 0 1711315.418 1662006.74 369006.4428 579367.8609 2833258.782 961651.9056 0 1049529.927 2714386.664 741111.1006 0 0 0 0 0 493104.0224 1257474.826 1297648.688 464248.4656 518614.621 125069.033 1705293.91 1923547.061 0 1091818.857 0 1642854.691 678320.2652 2399380.092 1322038.471 0 2579867.923 2524677.647 597007.5907 181885.4577 451182.5104 1001075.898 1030863.269 736371.0292 498301.2565 949546.7592 617150.0561 0 0 0 0 0 0 603666.6268 667453.6019 0 0 0 0 19317.15947 3247109.526 734988.8378 847175.6756 505223.1875 1113305.121 1709825.759 412048.5343 0 78024.17771 3903706.194 673593.2505 199827.8202 1848629.205 256049.4856 592780.1702 423031.6535 698426.9963 0 540104.4486 1362259.871 629667.0677 466052.8046 892069.1588 1648477.379 1807561.538 513362.628 1836841.763 1059901.958 628474.2962 529844.2756 1215361.044 1572004.899 2523659.656 1381985.336 1412459.682 0 0 0 0 0 0 109486.513 258124.3601 2706272.545 871648.3187 2364623.458 1083266.858 614947.6482 438518.9227 1320144.346 4521062.213 641325.4739 0 946136.9223 393465.8619 227685.5878 73497.11695 651605.8112 1264001.097 783695.2696 181578.4251 632426.5914 245161.0554 81405.72499 133588.9826 1257039.159 3217124.893 914884.5073 381866.3173 680929.4978 1352433.801 892775.5415 1543756.771 1988141.928 1123232.677 1639595.994 588748.6659 304038.4604 372315.0987 0 42399.05707 489894.3831 135954.0764 0 0 0 0 0 0 387688.2166 1962454.041 1053688.962 0 219798.3971 307513.4021 1452989.057 311388.5657 184711.3331 0 0 860381.0975 1472459.399 0 777893.4137 446355.5016 0 958938.0943 157196.6248 238271.1582 0 0 608923.9315 1158150.876 206159.8423 977804.5772 1094727.522 832147.3727 1419198.165 0 658887.4604 1055819.156 1622344.675 819319.02 559525.7234 2222417.722 751807.635 1094497.054 602694.6299 0 0 0 0 C15348;C19062 6-(Allylthio)purine;SWEP M+2Na-H;M+NH4 Multiple NA;NA 237.0193 50.8 4;4 237.0207_114.6 0 378166.1998 0 0 2473968.966 2551891.337 363050.329 1123905.952 1649988.963 988162.4747 2103857.739 1707690.985 1636890.682 1231638.875 582532.5588 3156683.119 2000945.574 667314.9534 701300.3502 1008667.365 1425135.412 2992609.423 950804.5504 293247.2962 2115123.918 1993400.946 689231.8547 1512959.145 1617386.217 2005815.173 1761427.523 1277319.597 2301897.076 805381.1423 1360469.371 1472674.028 818241.5273 1452069.534 740284.3096 1250309.743 699863.9185 2302389.88 2505012.079 1922871.191 2668589.404 1874263.277 0 0 204420.9417 0 0 0 798482.9518 799654.9059 437959.2267 709497.1652 935436.1309 1145742.148 1587286.201 2171346.769 750198.4423 991303.8729 2723809.003 2549491.552 2259692.96 1209209.208 1348282.245 1193182.544 2004756.939 1165146.031 845246.2189 1882676.087 473185.2567 284187.3571 1249790.226 2410189.486 1348814.987 1045176.229 1519518.146 1579771.141 1395972.735 1174775.971 2188497.896 1911612.63 1652480.553 1756949.922 1835889.84 1757568.836 1421779.471 2542012.876 802703.5186 1589342.866 1542025.027 1611039.337 0 0 0 0 0 0 586444.3015 540712.8829 1424784.025 868311.9603 1070671.038 1170166.545 1038687.176 1063135.864 1962196.98 1090178.949 1673728.711 839890.7909 2865409.072 1157654.366 883951.0835 900892.9047 969205.7916 1452209.617 983509.95 1333456.708 564029.4472 655545.9646 1329596.427 1003332.608 1879563.802 2118842.533 1277768.347 1366366.187 4919716.656 3796834.358 2798845.338 1262789.813 1529968.458 1089298.066 1978254.105 1149135.642 985241.5029 1194530.606 1104226.146 1438218.447 910108.5913 1158682.21 0 0 0 0 0 0 425683.9092 0 1500167.812 0 1167758.112 423883.8483 1205737.105 1861953.816 793022.5646 1750852.289 1185229.897 1287043.123 2150717.271 2335394.088 2101389.822 1257560.192 0 1315815.199 916076.4434 345011.0182 0 1957190.293 2180065.007 1105297.094 545277.18 1239837.281 2146821.513 3859875.617 996273.6586 1326779.327 1715965.188 1417775.247 1457278.263 823470.4672 1272227.416 802968.2417 997304.7324 1121066.81 784549.423 0 0 0 0 C19062 SWEP M+NH4 Unique NA 237.0207 114.6 4 237.0816_116.3 0 0 0 0 2240037.27 2383302.495 864322.77 1246737.326 1560134.549 0 1802527.914 1893149.449 0 0 0 2389198.893 1848017.819 0 1370399.66 1023570.247 1840590.073 0 1131359.082 0 2416039.028 2554178.783 0 0 1877192.857 1651014.404 0 0 1694342.801 1488617.472 0 0 0 0 0 0 0 2588319.093 2651160.813 2201646.651 2673360.592 2853808.782 452546.2178 603154.5074 699269.1966 900687.5451 0 0 0 0 0 1535913.359 0 2559829.48 0 0 0 0 0 2390036.819 1832732.419 0 769767.1309 937115.9805 0 1207135.91 666650.7744 0 869367.4362 847831.5105 788888.1354 0 0 0 0 1874851.764 0 408085.637 0 1421725.536 0 0 1736203.186 1476588.147 0 0 0 1516991.91 0 2765938.886 0 0 0 0 0 265038.1693 0 0 1581717.752 0 0 1096642.905 0 0 0 0 0 0 0 0 1384922.482 0 0 0 1960913.448 0 777249.1303 0 0 0 0 0 0 2199007.634 0 0 0 0 1654365.235 0 0 1353564.803 0 1833319.125 0 2312474.049 1286602.873 1515996.49 514279.7535 480418.834 0 0 0 0 0 602808.1264 0 346945.8174 802669.9137 784382.6428 1688654.306 0 1364705.043 710337.7031 0 0 0 0 2098539.916 0 0 2500044.038 0 0 656697.4116 0 0 0 673794.2391 0 1960648.173 2611010.399 2772990.334 1822225.691 0 0 2419706.702 0 1964281.473 1535583.435 0 1675454.101 0 0 390212.113 0 450353.04 C10899;C19286 Allophanic acid methyl ester;Allophanic acid methyl ester;1-(Methoxycarbonyl)urea;N-Nitrososarcosine 2M+H;2M+H Multiple NA;NA 237.0816 116.3 4;4 237.1115_12.7 87511.58714 75612.61197 39009.34574 45530.91545 226121.9549 43678.71359 1092925.26 3393741.677 0 1725270.497 0 20204.02448 1747486.053 0 0 0 0 160685.6095 2451634.892 0 17653.24888 0 0 0 193235.6232 41043.46419 0 3113420.123 115836.6844 0 0 0 108901.4209 0 185615.6313 0 0 0 0 253291.321 0 0 24212.49881 0 396701.1848 218091.4238 0 0 0 0 1547175.469 0 490813.7516 960743.0636 0 0 245336.4006 0 929957.9573 799231.4223 389206.3425 0 0 0 854154.1502 0 326719.0186 7749210.6 412332.3377 62255.96765 0 322970.8041 0 0 0 94015.95783 545889.7342 177829.3797 0 92014.94405 385854.5598 107470.9505 0 353206.9491 1050769.346 856384.8044 0 948927.945 329103.411 503776.1052 152742.4974 0 0 0 0 0 396445.0908 360837.0379 146806.0603 195700.7646 0 147406.4169 395282.8175 630366.6419 340466.1412 944137.5427 0 217253.4791 222600.0021 321035.2877 827824.2572 288425.7919 149858.9464 212693.6894 0 689104.5312 511083.3522 120981.7101 124442.1344 498225.5012 67999.59977 0 91294.98018 1667772.037 0 802867.375 359449.5186 813862.7464 859108.5024 0 0 157429.1076 134899.418 627128.6674 250209.1032 160334.6959 8579525.059 337883.062 1128941.72 175757.1602 0 0 410951.3506 521681.0625 0 0 0 0 0 622795.9959 262559.7403 0 0 264158.3464 0 716786.1326 480867.4321 0 0 1065267.447 0 1406286.405 397468.8154 0 37933.35627 1483359.744 0 1172518.935 1073314.807 0 2215014.266 1505310.532 593533.7662 1355597.475 0 0 2373750.42 0 0 0 185523.7186 0 0 0 496129.099 0 1514887.351 0 0 639865.3554 0 C12457 3-Dimethylallyl-4-hydroxymandelic acid M+H Unique NA 237.1115 12.7 3 237.1171_28.3 217287569.1 154840230 110470309.2 106612494.1 138860358.8 133417685.7 103588434.7 127105025.3 151976225 143387612.8 149697801 98910664.53 112856079.2 159509918 192465873.9 168739307.7 209431081.7 212936214.5 112629581.2 168404840.5 169792262.7 138612035 230907720.5 120733642 128435905.9 134293921.4 198110835 129145670.6 166548678.8 12126142.64 180595645.4 219314639.5 197954486.5 161703519.1 129336394.5 27478682.69 169814353.3 172032413.9 207869911.8 175243436.3 160780777 186867400 165751770 155955340.4 127675090.4 122587595.1 111255881.5 101679072.4 151361557.4 134099238.7 303127039.4 294477733.4 207440473.5 213317190.2 108088323.9 127348359 130895387 129002290.1 110060047.2 127851509.7 133977693.8 126040330.5 122461986.6 128938572.6 119397965.4 120198452.8 130430299.6 126003712.8 134923911.8 137801811.2 114867007.6 140677314.2 194061761.8 195104482 130877532.9 141687543.5 129101956.3 133491369.3 134688305.4 104189066.2 126660313.2 150985632.5 123722899.9 116017732.1 133312931.2 137786891.8 119990860.9 141400664.1 142954214.9 160179115.5 156842394.8 146630343.4 194074995.4 185755346.1 295996301.9 297278205.8 131807018.6 92430741.5 181188410 181384122.7 240960298.4 248304022.8 61326392.04 112023706.5 131546735.7 130937100.6 100814088.5 107076931.7 77555419.17 133022585.9 109234887.7 106711645.9 108810826.2 121216126 125266974.8 114056981.2 127675492.8 118118493.5 111751096.3 119290305.8 244876339.7 255942220.2 132671259.2 138908492.2 158109453.4 123689292.6 128146986.7 134918169.4 125327297.6 139207110.5 153438009.3 153365065.3 149720909 138326332.9 181325772.5 145671805.4 176025232.2 223046758.4 194816652.1 262978514.5 226413997 220476587.6 169451143.4 173034061.2 102484148.4 169992727.9 116710262 119197334.6 227142239.7 223555119.6 143311393.2 176313990.6 143435291.8 187151185.1 146379384.4 143243283.2 49313499.32 12700287.12 150891130.6 137552979 162142513.6 143257391.5 140254041.5 119044287.6 102835897.4 179091065 151192458.2 233943190.8 214699324.4 161928877.4 192589920.8 148174175.2 200345681.7 174043459.8 136871250.2 204960491.2 165344411.1 90309648.7 258096129.6 149668178 129442744.8 116013465 147455818.9 138876201.6 143407244.5 193287477.5 191976406.6 120510257.4 125752558.6 174187143.3 218181185.9 C07261 Octamethyltrisiloxane M+H Unique NA 237.1171 28.3 2 237.1483_20.6 0 0 0 0 0 0 0 0 0 0 0 0 90016723.56 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29145900.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79435577.05 77672855.8 0 57754811.56 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 81497976.38 2670230.81 3238856.056 0 0 3502163.14 0 0 0 0 0 102263627.2 0 0 0 71060042.83 0 0 45302826.47 0 0 0 0 5321685.215 0 2608513.665 0 0 5717639.863 31522948.27 0 76616446.95 2390294.267 0 2957756.312 0 0 0 0 0 0 0 0 0 52070646.49 0 0 0 0 0 0 0 1862550.308 0 0 0 0 0 0 0 0 0 64840858.47 0 0 0 0 0 0 0 0 1869302.18 1816949.053 0 0 1858093.244 34410247.16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8583203.564 0 0 0 0 0 0 0 0 0 8569512.027 10798440.01 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11490762.09 C14274;C14718 4-Heptyloxybenzoic acid;Heptyl p-hydroxybenzoate;Heptylparaben M+H;M+H Multiple NA;InChIKey=ZTJORNVITHUQJA-UHFFFAOYSA-N 237.1483 20.6 3;3 237.1697_19.1 0 0 0 0 0 0 0 1003208.443 0 0 824326.1315 1470125.835 0 0 0 0 1562243.255 0 0 0 1049572.341 0 0 595453.6517 0 0 0 537151.7803 841995.8474 0 0 0 0 0 105007693 4386859.3 0 0 0 133877098.6 0 0 0 0 0 0 0 0 0 4371152.927 0 0 0 4342315.676 4405087.253 4674730.362 4434551.907 5128822.209 4325852.689 4157689.29 5969421.666 6085682.935 6606900.959 5452238.683 5122571.016 6293529.9 6091199.365 4402202.475 5801076.615 6162725.221 4717981.124 6943823.871 4368608.616 4371039.932 6253709.761 6221852.346 7164027.603 5069900.611 6912517.787 4748155.184 0 4427106.707 5304459.724 4336343.411 0 45023120.09 4944310.153 5973639.397 5613489.381 4339818.075 4754365.449 4345166.792 4356788.945 4357162.481 0 0 4302084.337 1448506.099 0 0 1391012.219 0 5463388.038 1228671.546 6623849.546 6392966.045 9488282.667 0 5440981.053 0 0 1888105.619 4169883.063 4501162.032 7602990.481 2995084.975 2304755.152 8912447.346 1499274.921 0 1382141.425 1210526.968 0 5997101.2 8959820.662 0 5335388.365 1744416.193 113509941.6 4445681.143 6987839.394 5781068.216 86995727.22 5344240.155 0 3881631.442 0 6973813.02 0 8609186.471 1287246.677 1436419.495 0 1536517.332 1561647.15 0 0 0 0 0 870111.5445 0 224001.0434 0 0 0 0 0 6589456.343 0 1242565.649 0 142824187.4 119877991.9 57001695.32 0 5497901.013 0 0 0 0 556451.5076 3091556.276 0 2622905.546 0 0 3888221.365 0 3760547.236 1029492.026 0 0 0 512827.4185 0 0 0 0 0 0 C16696 Dolichotheline M+ACN+H Unique NA 237.1697 19.1 4 237.181_26.8 0 0 0 0 1910564.317 1926996.474 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1773299.437 1885309.247 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1826370.963 1833403.042 0 0 0 0 0 0 1883153.201 2442976.11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2343358.429 2171283.745 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2343315.903 1789566.286 0 0 0 0 0 0 2383258.463 2336422.395 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2684564.329 1955975.125 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2217580.684 1831801.033 0 0 0 0 0 0 2448428.29 2214574.688 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2129721.382 2124326.274 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1932359.522 1510936.867 0 0 0 0 C07401 Procainamide M_[+2] Unique InChIKey=REQCZEXYDRLIBE-UHFFFAOYSA-N 237.181 26.8 2 237.1852_15.7 2309659.578 4829407.942 2183602.343 2147836.103 45950106.56 44093698.74 2099112.038 1991411.808 1986556.332 1980143.911 1949318.821 2003077.125 1994543.342 2069074.882 1943952.12 2013245.085 0 1976605.75 1840287.977 2145175.386 0 1935202.749 2007277.908 0 42485014.35 43760854.37 0 0 1965189.524 1883927.934 0 1962922.39 1903178.239 1784481.708 0 0 1991914.848 1967030.083 1943044.244 0 0 1952181.317 1956867.494 0 39192046.81 41503385.11 0 0 8245367.927 5537476.683 1942107.19 0 49328660.53 51104606.21 2316946.849 2087871.397 2093424.766 2082023.039 2138619.93 2029560.701 0 0 0 2550454.628 2273847.239 2160034.345 0 2134751.445 2124318.661 2113047.398 2059194.522 2406171.149 47475966.41 46323543.92 2019124.275 2077179.185 2106421.616 1991135.921 0 2026637.38 0 2060249.154 0 2053554.392 2061923.756 1950841.809 2011556.329 1994718.629 2035900.707 2025296.756 2068452.922 2047820.431 47290981.36 44948257.01 2119575.922 0 5078143.682 1048454.762 0 0 34457475.25 34350281.47 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 35897886.14 36842411.14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33648270.61 33871580.77 0 0 0 41127194.52 0 0 19600758.36 20369394.84 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20122884.33 19182353.97 0 0 0 0 0 0 3171236.252 0 0 3198091.414 0 0 0 0 0 0 18288303.59 18438911.5 0 0 4618254.521 3174849.545 C07073;C10751 Lidocaine;Angustifoline M_[+3];M_[+3] Multiple InChIKey=NNJVILVZKWQKPM-UHFFFAOYSA-N;NA 237.1852 15.7 2;2 237.2213_12.4 1482758.672 1381297.843 593701.5418 642557.0321 809340.0764 425135.0158 534585.219 460509.4825 558701.351 486729.4992 331167.9291 459722.7941 518341.3582 566799.0386 440643.6511 434579.8133 429023.5163 383218.6587 467035.4945 326792.3027 232211.9138 282602.2191 392102.6093 458972.5409 329960.322 409734.4101 424959.2195 385528.5369 343736.7967 391152.7423 0 329164.4185 205455.4349 348661.9283 276335.3649 353091.9948 341359.2937 379351.7074 335462.4623 245189.366 292870.4237 0 394541.3575 334728.371 378558.9229 364524.9916 181598.177 354691.174 684152.9863 212451.3171 340795.7046 0 184305.9287 682936.2346 368149.7026 373657.6457 365242.9186 403523.0114 255522.4169 370966.6954 339211.8085 425912.8335 408291.1523 1013403.617 676641.3628 770156.4876 676153.3667 708928.305 806592.7915 605028.6217 406547.4723 503896.8527 780744.0526 631114.3874 548938.0628 441696.024 472736.4845 543572.3358 474630.4674 509035.0341 0 414566.2254 376979.3659 362674.9433 315527.5417 360437.1323 319772.5507 354409.4035 326712.9717 304913.7644 354138.3565 323832.4 365605.43 302203.8519 288454.6295 195870.6014 1274535.667 751159.8647 412790.9478 623285.9198 365710.6543 507445.6704 463355.8224 385463.2593 334009.0831 0 449824.7682 0 474217.548 0 0 400045.9536 0 347617.0345 434504.4307 368341.8904 451463.4612 0 504584.8108 0 272074.8192 371148.2811 0 0 0 0 0 402054.8922 0 516179.9075 0 0 440312.3032 0 0 244931.5416 313397.793 0 0 825384.8599 510721.6323 447272.5653 0 227044.405 686186.7384 0 363250.1441 0 422952.8042 374834.4248 0 327974.2299 271550.5491 371560.9451 0 0 327590.786 251727.8788 0 0 0 0 0 0 0 0 0 294989.507 378067.3704 0 0 0 0 0 0 367410.8914 0 363023.7442 284854.369 354170.6224 0 0 0 324038.0493 0 345106.3772 0 263015.7925 0 406908.354 1726419.992 C20128 Bombykal;(ZE)-1012-Hexadecadienal M+H Unique NA 237.2213 12.4 3 237.8835_174.7 0 0 2517151.531 2595294.79 1431712.469 1943107.926 2713598.257 3351282.696 1874743.762 2299234.055 2343803.984 2285966.536 3055362.961 2017441.337 2261891.721 2056352.787 3418249.999 3557070.6 3985591.653 2944610.998 2561434.842 2697247.201 2415543.985 3405786.927 2623765.474 2492581.617 4183789.339 2796325.267 2922108.496 2230191.172 3885769.518 2815225.693 2526240.897 3701910.881 3064922.209 2803570.265 3274707.488 3030348.026 4080398.513 3040359.399 3464210.041 2747667.042 3084621.4 2419629.44 2883333.073 2774372.559 4847442.33 5908637.518 5613308.421 4250541.987 1592149.747 1503610.391 3343915.093 4015614.832 3264675.442 3518545.439 3271568.923 2950339.75 3691019.272 4103632.122 4488393.345 4442250.831 2733296.836 2227405.775 2892010.125 3921851.664 3141512.375 3612475.605 3408823.072 3196056.702 2839237.365 3297832.649 2673720.227 2929103.903 3620587.137 2924217.863 3060778.858 3624927.838 3166746.119 2244999.735 2475800.992 2556267.5 2357573.656 2306326.211 3300541.42 4026624.462 3547328.608 3973704.832 3707208.056 3010333.698 4154362.846 3522331.051 2385141.605 2207709.711 3011563.699 2517391.776 3822887.644 3774150.845 3695688.819 4299206.327 4298602.174 2754815.718 2714935.328 3915542.224 3836921.303 3516644.733 2781941.843 4749461.371 4182173.841 2075530.428 2196632.741 2214934.738 1557986.35 2234768.42 3174712.593 3743375.007 2880555.342 2870829.874 3316583.104 3225336.082 4267812.367 4120507.97 3923312.401 3283200.328 5125395.457 2210739.192 3132554.93 2503030.901 2233489.222 3403078.27 2029792.547 2799194.08 4236694.292 3863182.755 2698921.779 3515101.524 4558465.879 3070039.054 3112060.869 2666324.751 1749958.614 1733520.062 3106947.569 3947406.585 3490113.333 3275746.657 2859631.624 2965459.133 4574448.859 4962007.272 2681574.38 3691219.362 3367572.72 4748997.358 3271562.044 3147479.182 2879499.121 2082656.166 2386224.262 2745961.408 2741978.986 2039580.128 1702510.134 1952263.321 1712364.62 2513027.359 4076992.551 4444104.741 4822416.821 2306961.845 2828533.545 2089875.533 2739155.599 2206499.5 2561216.694 4270537.135 2512837.825 3324945.361 5533455.441 3622226.887 2726625.176 3482382.353 2728922.362 2243236.76 2612153.792 2620001.246 2953156.53 2714399.462 3701238.385 3698737.743 4450631.788 - - - - - 237.8835 174.7 4 237.9173_70.2 2596451.396 1088567.568 1143782.213 1162507.36 0 0 502062.4614 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1178098.168 1169226.252 1192167.975 1494473.51 997715.6679 906258.5914 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 987283.0252 1001192.133 1310466.346 1310206.029 1371648.312 1057287.201 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1231129.213 1072175.079 1093912.812 757602.9503 1031483.689 1035510.906 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1037709.017 949919.312 853369.7349 2466810.345 - - - - - 237.9173 70.2 4 237.9622_69.7 708216.8585 3920407.929 2282673.322 2198150.305 0 0 0 0 0 0 0 0 434671.0807 0 0 0 0 0 0 0 0 0 378344.6721 0 0 460062.2689 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1836725.706 2059012.186 3482711.338 3561923.887 1598700.762 1620974.55 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 635988.9415 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1408994.073 1339807.853 3089112.246 3368004.473 1832493.006 1719414.472 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1371736.726 1197917.922 2838837.649 2826683.167 1663963.314 1632576.589 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1655591.589 1511592.708 2971515.067 0 - - - - - 237.9622 69.7 4 238.0032_274.1 0 734441.4407 0 0 0 0 0 0 0 0 0 0 0 0 221330.1657 0 0 0 0 618388.6947 0 0 0 0 0 0 0 0 0 0 0 0 255727.3643 0 0 0 0 0 0 0 32719.07161 0 0 0 0 0 0 0 456516.6331 642278.0252 327282.5473 0 0 286238.0759 0 370719.1304 486217.385 410083.4247 0 390777.1621 502330.3371 0 0 0 534158.4768 732286.2037 909086.8615 0 0 270089.0691 369087.5108 0 441766.9095 679854.8507 521815.1285 282764.3239 454525.7588 718793.3218 314954.7549 496866.018 664141.9892 448359.5365 725984.4856 182393.6237 49886.28377 538057.6158 251535.7387 656106.1574 653674.2112 315161.197 450175.5002 340915.2864 0 338626.1051 726964.3587 119741.0601 449166.8415 996869.6773 665845.2929 297322.5063 913908.0877 610405.344 0 401595.9988 323047.6222 190710.1574 421577.1732 0 152442.4509 319315.3275 189406.2573 1007756.469 430436.1884 492530.2741 540733.4294 591011.1058 238991.0002 408564.1778 158244.9873 173493.1459 338318.8237 399104.73 263377.6516 145776.4633 312198.6863 0 486367.4452 156731.8905 267759.4274 393530.9768 335413.4407 325026.3507 282640.5452 420627.4757 140257.3548 368459.9506 625493.1897 461454.9214 0 0 598796.9793 200953.7229 683549.4975 532662.482 488179.7708 469929.4782 801554.3163 465504.4909 558192.0816 463575.7357 272264.5147 662703.0751 730048.9184 222579.9289 158735.467 228030.4515 453829.6138 230623.2045 758687.3561 181870.9613 207194.819 350764.7707 338986.3 460484.5684 138560.5039 370779.1429 488840.9319 351643.0284 527123.562 233154.3837 536546.2137 459295.9459 253476.6245 339840.6354 306794.268 172676.7148 320723.8667 347099.8861 487278.7067 515476.1434 167676.5541 186487.1184 399131.7621 485723.5541 269092.2199 931976.198 356149.7672 844733.3054 359556.0838 817144.5333 212899.1252 C03664;C13689;C18597 24-Dichlorophenoxyacetate;24-Dichlorophenoxyacetic acid;24-D;m-Benzenesulfonium diazonium chloride;Dicamba M+NH4;M+NH4;M+NH4 Multiple InChIKey=OVSKIKFHRZPJSS-UHFFFAOYSA-N;NA;NA 238.0032 274.1 4;4;4 238.004_12 421664.9317 284868.6902 0 0 0 174982.1805 217931.5886 0 382282.9597 277139.7681 226856.8657 228785.629 255437.3009 377176.9047 327911.0527 290741.1652 339206.2552 448309.0087 277082.8066 418783.179 290309.5792 308910.3731 306939.5079 420131.266 308387.814 176853.322 367625.5473 285013.8179 320346.906 318481.8734 339694.9677 321620.2001 322328.5031 275612.5415 259182.5557 295755.4214 261031.4079 276889.6331 426781.8836 473724.5351 0 385741.261 239198.012 210841.9553 0 167660.9041 257781.4698 215536.7323 318597.1171 427470.3982 0 168301.7545 321191.7654 326397.0116 253516.317 290758.107 0 352568.1952 296868.147 309267.3885 336595.2935 237877.6758 383425.9848 0 356893.4345 393118.0924 374128.1482 349428.233 421929.8767 417786.9878 369750.4361 310852.4447 268246.1056 248775.4988 344260.3846 297576.6751 323610.7336 301012.0506 266927.3273 345550.1724 361123.0051 400079.5838 342945.9548 0 288177.3717 208915.8657 323737.1323 260724.5176 213025.5605 219674.5341 246280.4304 252851.2747 0 0 0 0 254822.0496 370345.6039 0 213752.438 331632.5096 280367.1839 323986.1026 303822.2991 329846.0951 306090.3412 0 429778.3425 379048.9791 261284.7707 312048.5902 338549.0916 285714.311 346416.4338 288518.8834 292139.6101 329988.8416 215270.0194 254062.4384 327929.429 312368.5394 352105.0925 293240.311 312620.7124 285985.4159 287473.8422 341195.7718 426406.381 355362.8946 254884.8404 0 349731.0317 308227.7533 382693.56 496540 287887.315 301747.741 0 0 354053.1855 0 264575.5144 0 101442.89 261996.7996 399847.0588 0 0 269729.1558 135759.8407 0 377362.1479 319553.5733 0 325816.0798 294250.3474 337737.8297 316454.1035 417807.4953 329923.3625 248904.1092 318295.9438 0 168073.7763 175539.9604 0 218115.9596 396547.9851 263528.4357 0 315992.0409 206940.2762 313272.7266 211433.9465 287719.8623 371248.8546 207153.5906 254023.3001 344016.5396 266508.0719 315229.7711 241755.9381 0 0 294352.019 0 0 0 0 256220.5458 364513.78 C03664;C13689;C18597 24-Dichlorophenoxyacetate;24-Dichlorophenoxyacetic acid;24-D;m-Benzenesulfonium diazonium chloride;Dicamba M+NH4;M+NH4;M+NH4 Multiple InChIKey=OVSKIKFHRZPJSS-UHFFFAOYSA-N;NA;NA 238.004 12 4;4;4 238.0043_91.5 1245068.812 1175694.955 0 0 9424129.585 9054074.477 1278042.818 1672317.5 2183047.793 2089181.594 1704083.237 795556.3474 613593.7586 3914003.237 0 3148572.522 1873722.392 1829491.767 2174723.404 1486433.556 2076734.518 2033148.532 1647081.135 1505178.449 11454573.36 11741419.63 1230852.962 2232515.102 1379545.186 1606824.07 1900946.579 806971.5669 2451536.296 1418980.063 4865175.876 1891292.081 1903987.859 1513707.674 1796483.748 1968775.732 2150440.54 3783851.638 6827121.039 867477.868 11326146.01 10024348.91 7262417.748 4237558.036 0 451238.655 8177578.375 11787052.41 4912206.692 1788562.962 4008937.47 1100695.615 6602615.695 3638739.432 2938178.417 0 2237228.693 4142343.173 8102300.922 4046773.206 2410355.235 1521377.9 0 5438464.858 1841633.58 2725089.754 1180434.8 7272132.741 357356.337 456697.3926 2601743.977 4360249.958 3253174.583 0 1392464.919 3286638.46 1837213.463 1880945.345 244659.3044 2986851.496 3978435.832 2957396.892 1564417.368 1582800.43 306944.6959 2613817.837 2256047.835 1867132.481 0 4414654.048 0 10980385.13 240433.0993 607757.6047 0 3273871.939 1043735.073 720577.5859 13540119.44 1041871.517 2380159.773 1015259.86 3960606.924 4203150.49 4049643.817 1940672.489 241869.1474 719977.7565 3552123.906 4360882.931 0 3134588.723 1164857.365 1511791 1728305.654 3393377.602 0 206879.3662 3794779.59 1450339.319 1675760.919 6647594.36 1656545.557 3762976.085 6706615.224 3498745.23 4390796.452 1546693.223 1868410.799 2314559.206 2588150.283 2753134.332 1335536.458 1461686.693 10113727.35 6520115.531 10595289.45 2089088.487 0 0 326051.8797 759241.9 0 0 0 0 3265032.701 603359.5076 0 1640207.866 5058259.698 567033.2839 1621675.992 5511106.952 1272056.888 1282034.193 7580429.38 7153940.491 5005612.36 5006749.893 5634065.911 2799218.802 979086.6536 0 0 5302464.958 5068417.932 1948351.146 465196.6218 5650850.977 2816463.095 3954553.736 1644385.24 1264267.092 5399113.509 4097286.374 3827854.105 2694706.702 1141393.512 3808018.663 3236776.388 0 0 0 0 531578.285 792672.5182 C03664;C13689;C18597 24-Dichlorophenoxyacetate;24-Dichlorophenoxyacetic acid;24-D;m-Benzenesulfonium diazonium chloride;Dicamba M+NH4;M+NH4;M+NH4 Multiple InChIKey=OVSKIKFHRZPJSS-UHFFFAOYSA-N;NA;NA 238.0043 91.5 4;4;4 238.0384_86.2 0 0 0 0 1614620.688 1300141.16 0 0 1250020.114 868569.0044 461216.8909 1378206.79 1199477.139 0 0 0 0 0 0 0 0 0 686394.4706 0 1214058.49 1481387.748 117280.3623 0 0 0 440315.6042 0 413396.1884 543269.0811 0 0 0 0 0 0 1707284.936 771376.8951 0 0 712631.8168 998000.4475 100473.7458 53052.82543 816384.4826 552661.622 638298.6412 328136.0073 0 0 0 0 0 0 0 0 0 0 840915.1583 0 0 0 0 0 0 0 0 0 0 0 142844.9458 0 0 0 0 613124.8181 0 0 0 86029.98081 0 0 0 0 0 0 0 0 0 659371.7394 330790.1233 0 642083.5631 385673.9421 0 365198.4032 0 0 0 0 0 0 0 0 0 1881578.912 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 494586.5078 0 489974.7071 1145442.499 0 0 0 0 0 675760.134 0 0 0 0 0 382709.1766 535531.5535 605483.8249 0 417539.5634 140898.5802 77981.93758 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1712714.442 0 0 0 0 0 0 0 0 0 0 0 0 894859.3662 1173495.746 0 0 0 0 0 0 0 1007395.81 0 265513.3288 471381.4671 298614.5616 207014.41 161966.5869 0 C18929 Drazoxolon M+H Unique NA 238.0384 86.2 3 238.0449_100 242797.1565 3339554.505 1293968.199 1979698.801 0 122846.1936 0 751617.6557 0 0 808207.695 1021831.108 676660.57 0 519185.091 419742.5124 408339.0562 0 504251.3672 0 604703.383 1316900.864 299120.8275 0 0 0 213967.8218 900035.1663 549018.6012 459585.6821 445088.1446 329195.1873 517353.7926 1010551.825 273775.9846 700823.0009 392633.9825 507635.8886 0 203766.1141 468219.6974 524404.3308 956598.6345 979517.8819 0 0 2182069.24 2153225.435 3696311.207 3183057.54 1103555.415 0 0 0 601888.0763 634913.5732 584213.3176 407339.9715 0 0 0 0 561503.1446 566364.5153 582019.4458 312862.579 542499.2454 0 390087.4827 426272.3218 418626.2526 471719.4439 0 0 381502.4995 560070.4119 498366.7785 420357.0323 0 432327.8558 340767.2857 0 859504.071 624314.2488 0 1050127.305 386468.3403 860109.383 548855.2407 910115.4393 452598.1256 1173574.516 0 3267057.855 1181121.602 2261020.783 3380572.727 2547747.619 2022889.435 1811493.793 0 0 81201.48252 36885.56009 573630.9631 160181.6456 148864.8281 681939.7169 794627.9628 0 1015576.303 0 0 1199186.38 190618.4767 256197.4424 360031.2364 514842.791 0 0 0 0 0 185163.677 0 0 953582.93 0 1806265.267 1579787.01 0 0 301369.9846 0 0 771032.8044 1061263.928 0 0 0 0 0 1756241.999 778564.5833 2869576.543 2202234.426 1859425.916 2177299.266 0 0 0 0 275140.7717 0 0 530281.8641 0 0 0 0 0 0 0 0 867410.5545 0 590803.582 0 0 579981.8002 0 0 155996.1283 1074395.314 0 0 0 0 0 0 807494.1713 523112.0308 0 299199.9768 0 0 0 2027394.897 2035248.224 2623093.366 348309.3556 C01233 sn-Glycero-3-phosphoethanolamine;Glycerophosphoethanolamine M+Na Unique InChIKey=FRMZOWIQVCBEAC-UHFFFAOYSA-N 238.0449 100 2 238.0668_109.4 0 0 0 0 697079.1601 0 0 0 0 1515777.053 381409.7887 0 0 385060.2508 0 0 0 0 0 0 1026671.736 0 0 0 752022.8918 1037532.134 981651.6763 0 0 0 908990.2468 0 0 531707.0626 479737.665 673044.2257 0 0 0 0 0 459801.0096 344313.9487 544934.0127 1219807.85 894327.3896 0 0 0 0 372057.8324 0 0 0 0 0 0 0 0 0 0 0 894111.3349 0 0 0 0 0 0 377919.5781 975457.697 0 0 0 724633.2152 0 490060.6772 0 0 0 0 0 0 0 0 0 0 884430.3547 375157.6381 876840.9888 420001.8845 0 1186263.406 0 0 0 0 0 0 0 0 553418.3357 0 0 437241.9641 360640.8115 0 0 0 0 1306092.254 0 0 0 0 0 0 0 0 312670.6667 0 622052.9129 0 557677.3219 0 0 0 766284.3786 0 0 2010899.184 0 0 0 915560.2936 0 0 0 1365925.297 887779.5102 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1320144.309 916215.4447 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198308.2712 0 0 0 875217.582 0 0 1221879.31 759359.3912 0 0 0 0 0 704404.0194 0 0 0 193777.853 C11080 Cartap M+H Unique NA 238.0668 109.4 3 238.0918_105.8 1707124.781 2687913.672 1451616.717 1090986.673 1910882.523 1876637.408 532179.7386 516446.2821 8973152.139 1039449.534 1938207.348 3218829.79 3525619.968 1029637.403 1178737.125 2216955.191 1418424.742 791137.0463 1025012.351 726144.9503 1419099.306 1212219.583 1429938.59 1664136.752 1699739.145 1607224.457 2537660.826 1466906.85 1421505.981 1306864.116 1951523.78 2187604.469 3193282.221 3624802.121 1768750.66 5912404.095 1944407.486 1464208.591 912321.2851 2168608.304 1268798.009 2420499.53 929402.99 1290908.668 1364138.69 1400461.456 1107610.3 1156178.959 2770917.284 3298425.485 1834492.055 2367365.673 99508.14214 69425.34955 1526987.105 322721.443 1010512.069 1124991.28 901947.5414 2851613.577 249523.0139 1432030.968 3460132.557 1187283.284 1397401.017 798496.7576 399473.7828 2215264.361 5166902.995 2078829.619 1432645.113 1187660.318 353648.5996 0 3077835.571 5429713.865 684342.1958 795914.0378 973808.7738 2441058.314 1737873.382 856118.2225 2759513.113 4707174.043 1775787.047 4297130.223 1935281.541 1714652.339 1199261.535 1956077.019 917335.6439 1687341.128 1621120.936 1911159.614 3115344.631 1080893.08 2992212.929 2042726.637 1102175.098 1145147.423 644468.0656 605230.586 1567667.907 1690602.293 2272804.938 1152951.635 2340851.365 438405.1905 967433.3854 8002560.408 1789772.624 1024257.418 2043152.949 1041576.085 1990524.065 1156173.176 824272.38 1889537.488 1978465.943 1260691.62 488474.4704 514035.5683 997484.9775 1024097.263 2305743.551 2298039.196 0 2374339.96 4706330.602 2677674.538 0 1743716.637 3311356.559 865037.6723 4175805.127 1229418.699 902628.855 0 704335.6256 0 1269938.766 1291393.627 1021231.366 1584549.892 1966521.889 1961427.323 867577.4136 1532493.766 0 124605.5549 0 295475.0518 1124499.12 420112.6296 1880142.86 0 0 2662968.326 1478822.569 2118814.625 3577578.853 3330806.189 1195766.239 2047060.737 766514.0563 3493846.009 573015.4812 0 109113.0044 2458124.02 2135752.056 2956800.44 1332596.307 2281181.42 5220877.675 4629219.121 3039978.765 0 1655228.09 1949767.663 2442018.815 1154223.585 1504212.393 2466444.491 3429787.864 1059809.986 551909.3183 824320.8925 826123.527 2115860.022 3325454.185 C00835;C01133;C03146;C03521;C03684;C06313 Sepiapterin;N-Acetyl-D-glucosaminate;N-Glycolyl-D-glucosamine;Glycolyl-D-mannosamine;N-Glycolyl-D-mannosamine;6-Pyruvoyltetrahydropterin;6-(12-Dioxopropyl)-5678-tetrahydropterin;6-Pyruvoyl-5678-tetrahydropterin;Biopterin;2-Amino-6-(12-dihydroxypropyl)-4(1H)-pteridinone M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=VPVOXUSPXFPWBN-VKHMYHEASA-N;NA;NA;NA;InChIKey=WBJZXBUVECZHCE-UHFFFAOYSA-N;InChIKey=LHQIJBMDNUYRAM-DZSWIPIPSA-N 238.0918 105.8 3;3;3;3;3;3 238.0992_27.1 11591742.06 0 6994175.637 6003221.834 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5725868.285 5961046.94 0 0 8343454.899 5698785.154 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7352936.958 5035473.891 0 0 6572404.172 5590740.657 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7823845.265 6060927.407 0 0 7186104.74 6600967.769 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3119139.018 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6364088.505 6092121.679 0 14079563.01 C07525 Ketamine M+H Unique InChIKey=YQEZLKZALYSWHR-UHFFFAOYSA-N 238.0992 27.1 3 238.1204_26.7 37403977.24 32931085.27 16897211.27 12476579.03 18608355.96 20157322.72 16805738.43 20122740.8 24372827.07 24447464.13 26719093.4 21043991.27 20391143.2 27513011.29 29736221.69 27162088.83 36487975.94 34354165.3 20031702.52 28817323.13 25558639.7 22494643.65 36053439.64 19315693.81 19675045.24 20819822.8 29559221.35 20097399.11 31908266.76 3379417.717 28367286.12 32711330.09 33973432.46 27604902.07 21558931.47 2823936.419 30637018.35 26324743.35 30102609.16 29126137.68 24914288.3 28765976.84 30288215.13 28132825.49 21522070.28 17099252.31 12204152.34 15274812.65 24508296.86 22113750.83 52343468.41 50780951.2 33340689.78 34607480.77 17362215.4 20517950.69 20403041.96 20431469.18 17822806.25 21148697.99 20790679.85 19926533.1 19544924.66 20909136.15 19135518.54 19681667.34 21415004.35 19916978.41 21044951.31 22638725.28 18220430.15 22000420.25 32390018.73 31784949.05 21074912.03 22677936.45 20866672.05 21522857.41 20174838.11 15654301.21 20957777.22 23711787.05 19358730.01 19190093.71 21409682.07 26662516.93 19048810.21 22846805.83 24040344.64 25870158.55 26437625.06 23355297.82 31335413.83 29724958.75 47777324.46 50613817.72 21181388.5 15045024.16 29673307.7 29463147.77 40706689.68 41227948.97 9874169.999 17051234.57 20373810.79 21865870.18 15183415.08 17368946.19 10911899.64 22602803.26 17124394.33 16844283.48 17362406.43 20289101.52 18072997.32 17713581.37 20801206.95 17231824.88 19568531.67 18198918.24 41947598.8 44497328.57 21916052.07 21053535.74 24714391.95 21306843.68 19158541.8 23990531.72 19612022.61 22522338.73 25772162.49 24422740.66 25537565.74 22126472.88 32031541.05 23327109.9 26527865.9 34536909.48 33793604.04 41681999.24 37454888.07 35343123.86 27439829.63 29920257.59 17252860.19 28384163.34 20683072.08 16482257.48 37302817.26 38151355.92 21242563.88 29155704 23992016.93 30138765.53 25212028.71 24174860.08 7400501.169 0 22008597.01 22349104.24 23488700.66 24948231.76 29019917.53 21758489.2 18216985.31 29127101.53 24181254.15 39521815.18 35672180.02 26120415.42 32509833.08 22624997.57 33330116.16 25707907.44 20924306.5 33930722.1 23812526.34 12504226.32 38122657.08 21131568.55 19709856.17 18917275.74 22518469.52 29473445.88 25086344.22 30932978.99 32604789.11 17249030.26 17525314.74 29658487.86 37837851.54 C07261 Octamethyltrisiloxane M_[+2] Unique NA 238.1204 26.7 2 238.1399_272.3 0 0 0 1092249.574 0 0 0 1012746.246 709164.6416 0 978146.0416 0 0 0 983628.0518 0 0 0 0 0 510209.1433 0 0 1020257.646 0 892230.6404 1011753.411 582284.3739 0 0 1198367.149 0 0 752667.1314 319271.9491 373845.246 0 1026333.408 1587957.206 0 897460.5279 0 0 0 651027.0633 730718.2647 873606.7823 0 0 1218214.316 0 0 0 540803.0031 1141126.633 0 938947.1655 1105702.731 556491.2534 941424.1613 0 1009275.657 902026.1917 0 485636.966 0 1185213.867 1332797.99 842330.0257 0 1072954.871 0 780371.2065 0 321580.8865 519547.3322 1103510.75 626442.608 614515.4139 843707.5387 1068739.521 0 0 0 646630.8893 0 580217.7677 240333.2268 798284.862 1055842.547 1051169.911 595966.3797 643190.2662 0 0 0 855668.8215 527852.8702 590883.0665 0 1193052.063 1041840.396 0 948630.7558 0 0 0 0 0 152193.1124 522294.0804 511655.6855 0 932514.5252 547740.7137 0 0 539523.5183 0 0 1010186.986 1093592.342 355101.4008 1006342.55 0 0 0 0 0 0 0 0 0 510284.0613 0 0 867800.2007 0 0 0 0 0 930557.3094 1208208.864 1202887.81 887145.3389 1015066.476 0 0 0 0 0 1024513.565 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1163228.705 0 0 0 140226.6382 753807.6594 0 0 0 0 0 0 0 729536.5881 887407.0186 0 655362.8664 0 0 848253.6248 843705.3831 1003231.797 757662.6199 989032.3712 C01239;C01552;C09086;C16259 N-Acetyl-beta-D-glucosaminylamine;Amastatin;Diterpenoid EF-D;12-Deoxy-phorbol-13-alpha-methylbutyrate-20-acetate;Petromyzonol 24-sulfate;5alpha-Cholan-3alpha7alpha12alpha-triol 24-sulfate M+NH4;M+2H;M+2H;M+2H Multiple InChIKey=MCGXOCXFFNKASF-FMDGEEDCSA-N;NA;NA;NA 238.1399 272.3 4;4;4;4 238.1402_27 0 0 0 825240.1339 0 0 0 3970244.526 11282500.46 0 2274354.497 22793737.44 0 0 1533505.926 0 0 0 0 0 4216902.056 14676602.36 0 2009647.397 0 2888769.746 14408905.73 11206696.85 0 0 1817242.126 19909140.84 0 973072.2257 2354867.307 3688726.617 16350325.25 2989759.43 13266043.37 21546726.8 2558313.818 22226457.79 0 28449109.75 1518068.277 3540388.738 3167867.047 0 0 10687115.09 0 33601792.98 40642729.06 4138624.152 6147696.5 13566657.85 5680000.108 5451756.562 7587987.424 5811897.781 0 0 5045114.794 13885454.84 4162530.634 0 6367150.036 5540097.818 5512912.789 0 5765458.786 0 5594461.488 0 5022363.961 5454478.633 4988328.094 5098623.882 5542026.238 6039916.618 9491444.395 0 13895655.6 11702228.51 5738441.276 0 7051082.66 5686534.139 6039001.884 5453494.088 6885836.65 6875804.972 20869897.34 0 33152947.57 34397673.99 3393665.11 0 0 0 35588286.59 285656.3509 0 8650327.224 0 0 8193689.025 0 13526994.58 11738792.25 0 1191377.73 0 585468.6953 4428908.319 11986867.18 12167455.25 9989191.249 0 0 34977796.96 18720736.24 9510024.251 7359891.396 23777167.91 10637886.21 19934426.78 13213009.33 0 0 0 0 0 0 0 15728244.24 584655.9404 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7182393.611 0 10158060.31 21557384 22701165.81 23701452.14 0 0 0 24891669.84 0 469800.4496 0 0 28466076.2 15564367.09 0 0 0 0 0 0 0 21969450.88 462216.6851 0 0 15791610.76 0 0 0 0 18408793.9 0 0 C01239;C01552;C09086;C16259 N-Acetyl-beta-D-glucosaminylamine;Amastatin;Diterpenoid EF-D;12-Deoxy-phorbol-13-alpha-methylbutyrate-20-acetate;Petromyzonol 24-sulfate;5alpha-Cholan-3alpha7alpha12alpha-triol 24-sulfate M+NH4;M+2H;M+2H;M+2H Multiple InChIKey=MCGXOCXFFNKASF-FMDGEEDCSA-N;NA;NA;NA 238.1402 27 4;4;4;4 238.144_20.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 35301334.16 0 0 0 0 0 9831564.485 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2678486.727 0 0 0 0 0 0 0 9372532.89 0 0 0 0 0 0 0 0 0 0 0 25491892.41 0 0 0 0 0 0 0 0 0 0 0 0 20397305.34 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34325077.45 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7998424.091 0 0 0 0 34283250.49 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C09445;C09604;C10278;C16705 Gigantine;(-)-Pellotine;Pellotine;O-7-Angelylheliotridine;Rivularine;Anhalonine;O-Methylanhalonidine M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA 238.144 20.9 3;3;3;3 238.1801_12.3 0 15773325.74 9120593.825 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16308986.16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9404444.047 13270408.36 977171.4705 0 0 0 1076799.62 0 0 0 0 1009378.087 0 0 0 980533.3795 1109198.102 1119246.504 0 0 0 1039593.359 14702651.42 985474.7439 0 0 0 1007688.838 0 1039499.718 1007920.43 1112294.804 992248.7657 1048736.782 0 0 0 0 0 1936935.148 976756.3068 0 1029828.718 1000082.088 1001552.186 0 0 0 0 1055865.941 243683.3464 0 0 0 519742.2761 0 0 0 0 0 0 0 0 10953659.93 331439.9555 0 302642.4813 313198.4077 0 0 0 0 0 0 0 0 303397.8865 0 0 0 0 0 6512100.706 0 0 0 0 0 0 289470.3978 0 0 0 0 0 301497.0573 0 339663.1971 647438.1654 649320.0601 0 0 0 0 0 597043.828 0 0 0 7158698.911 0 0 0 0 0 0 0 11420876.89 0 0 0 0 0 0 0 1304276.615 0 0 0 0 0 0 0 1052559.01 0 0 0 0 0 0 648701.0391 668227.2486 667667.2031 548862.1801 - - - - - 238.1801 12.3 4 238.3457_96.3 0 693525.5624 207412.0159 248663.8107 0 0 0 0 0 0 0 1098370.99 285210.7017 0 0 0 0 0 0 0 0 0 1419008.539 0 0 0 0 0 0 0 2760246.825 0 0 623216.8401 0 3341908.188 0 0 0 0 0 0 0 0 0 0 222727.9157 220951.6313 742337.6007 570828.99 760196.7977 1253318.554 0 0 0 0 0 0 0 345697.3117 0 0 0 0 0 0 0 0 0 698961.9979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 446538.1647 0 0 0 0 0 0 0 0 1469727.313 0 501819.9336 410537.9819 329431.4251 837260.4154 0 0 0 0 296812.2166 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2378389.089 0 0 1579757.483 808892.5791 0 1337114.517 0 0 156690.0425 0 0 0 0 0 0 0 248285.5251 700952.575 365821.3619 497321.5748 375913.0282 387478.1123 0 0 0 0 0 0 0 0 0 291778.1926 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364035.4037 384388.2403 581452.6033 773243.6622 - - - - - 238.3457 96.3 4 238.5568_105.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 984823.5151 0 0 0 0 0 0 0 0 0 0 0 0 3770060.559 0 0 0 0 0 0 0 1920163.829 5504542.754 0 0 0 0 6560597.872 0 0 0 0 0 1351506.328 1192647.711 0 1503709.844 5232589.679 1888484.713 1433743.66 2914106.378 2954225.578 0 1191777.682 5950407.818 0 2143869.868 6512537.431 4483981.58 825201.8134 742044.1896 0 0 0 0 0 0 0 0 1933582.085 0 0 0 2285727.382 2684997.887 2032816.912 3522818.175 0 2013109.137 2628928.478 3163492.404 2635582.364 2253007.898 2290028.658 2214794.447 15981968.78 0 0 2617485.986 3118008.281 3447154.387 0 2278393.766 2864693.704 3136488.162 2663558.343 4064094.064 2918716.787 2457099.353 2464271.391 2506187.826 3079409.379 2810755.628 2334191.608 2175442.49 2131340.213 0 0 0 0 - - - - - 238.5568 105.8 4 238.8419_59.5 3266795.021 11814860.54 7888688.577 8487878.748 3156430.11 1481676.037 575729.7752 2237113.47 0 3659137.745 0 5205564.218 3485250.764 0 0 1632266.384 0 618768.4576 0 0 1733560.089 3650654.441 1390643.519 2564675.917 2888181.086 1919540.927 0 0 1091749.161 0 0 0 2343413.424 0 0 0 0 0 538137.7151 356611.9955 1546642.683 2990497.307 3535424.903 1791138.603 2303485.705 2653532.414 8641108.378 9513979.428 13809849.18 15013128.51 7386539.824 8169346.835 760153.0421 856312.9017 2088714.271 1128477.347 1724842.762 2412199.785 1647401.251 2208277.184 1107212.47 2431083.038 1596847.752 1403615.287 2674342.646 2547411.885 3898394.929 4037720.71 0 3898486.873 1012128.771 777540.9859 908705.2917 2496662.585 377678.9536 2187895.272 1220121.873 3091194.692 0 2124290.486 1454937.659 4689735.101 0 1865691.398 5329100.23 0 3592873.594 651800.2921 1676739.381 2652661.599 2543971.223 2573238.999 1527648.865 3680528.768 8444863.72 8425556.48 15669212.85 13576434.92 8357510.439 7991898.526 2334211.102 1163593.726 2652487.984 1881013.33 0 3734714.682 1084357.4 1779110.813 0 0 1719260.523 3942372.465 3431174.324 0 1378497.93 941466.5571 2726860.658 2025839.679 5473403.641 0 840757.3932 1066419.86 0 0 2156485.805 1044904.23 623021.1911 1785648.204 2691802.393 1378491.126 1210753.111 501580.805 0 0 0 4732082.059 3296819.762 1020061.355 1768382.272 1159884.573 1661425.953 1904584.249 7555078.608 7796783.037 14592162.03 13598096.71 8961938.265 7667981.036 1555059.658 861438.6473 1148138.102 2469973.532 1310658.552 1421420.162 3614365.566 2082914.168 0 0 1979531.285 0 0 3782856.176 446332.5847 0 0 0 0 896461.5799 1265920.088 0 597523.4169 0 1547480.633 0 1360244.655 2003870.108 999186.1387 1473544.948 1277611.064 0 0 0 1976588.844 3379732.517 3470866.882 948234.817 1628967.181 8070322.491 7935207.818 14529819.43 2914971.687 - - - - - 238.8419 59.5 4 238.9071_16.4 520026.5343 520551.4817 453353.7677 502816.3201 545040.5651 567796.7464 535564.8199 312642.7464 579957.6785 457002.4922 590218.4896 631467.4211 618330.1286 558567.7736 509574.6906 597408.3846 543016.1419 545168.0074 324458.2496 453287.5605 592817.0577 589475.5556 498932.8609 610244.7351 621877.5796 638471.2555 647966.6273 567943.0303 586556.419 607584.1469 578945.2052 607775.9646 629667.5267 624506.7653 645700.6655 658556.1192 636009.5506 656344.0653 689468.8733 676894.4731 644177.1143 634897.6356 640086.136 571223.0356 679899.967 646537.5457 611965.0762 587083.7215 554732.7268 525610.4195 553526.0843 652625.1724 657888.2014 704475.7991 538405.0246 580248.9711 672085.1268 564575.1022 671406.3536 812652.0601 719298.3659 698427.7334 778625.049 701083.4259 508002.9128 456306.9054 440339.3194 641269.3036 618542.0446 631887.0708 579148.1288 530986.2789 688430.008 655145.0505 564420.4828 505391.0988 481910.4433 512305.9883 500245.079 451442.663 446399.3248 511716.763 474592.5882 534428.5005 525067.7591 599190.1446 571350.297 607118.1194 573985.3934 542793.4691 565588.1876 670529.9781 577941.023 552952.3807 550543.542 551510.0624 566776.7868 599485.6069 564708.0516 534677.9133 572528.4459 657706.0492 574704.5588 591963.4356 646644.7214 606213.7367 626053.7974 636330.5976 600653.9823 580040.3715 574480.2512 600764.8554 606975.9434 632667.3949 604927.1699 592689.7824 617020.7517 602405.6306 585486.6914 650491.9806 737453.7989 725173.599 681333.9075 660555.6337 507877.7309 526694.3197 580954.0681 520811.094 595511.0083 508548.4582 530425.9489 545948.1801 716538.6718 488959.0511 598377.2421 534926.7373 600141.6975 592703.3213 550590.9446 601577.5588 637982.3503 654108.7117 579530.2821 599006.6206 476912.6727 506714.6025 408075.1913 499484.235 565879.294 602947.3012 635645.9771 552729.1778 589625.3844 614280.724 582497.014 513258.0686 538218.1963 556163.986 556454.0311 574506.9329 659347.2368 587237.0253 576397.9428 485347.2433 555192.4552 603752.748 586075.9421 666887.5073 656137.7853 643854.1939 555882.0645 601498.2791 643090.268 657496.8452 418230.9828 593627.3451 614723.9154 664991.6834 821108.4696 620634.6378 645076.0541 598104.691 423731.6103 602129.8192 609235.0221 667104.4394 689088.295 552340.746 576682.5722 524209.9798 553085.7167 - - - - - 238.9071 16.4 4 238.9074_73.3 854234.369 1297500.584 408548.2234 4123966.865 992663.9914 514645.2002 616559.2804 576164.708 486454.3346 584097.3338 598922.7673 474653.4987 452944.9957 624113.2004 515196.6681 681592.8181 434293.9114 539651.6904 736459.7259 447233.3896 466589.9488 613533.2401 178994.5726 962478.6081 536052.5419 547775.4726 344990.0157 428530.3686 461112.0584 467241.3229 539727.0709 797929.1002 311910.5981 123364.8429 406408.1745 482305.1608 359788.3987 442229.7833 396842.064 539916.4239 583196.3745 754722.0054 585044.8198 473811.6896 906761.2351 694377.5679 291889.3199 0 543225.5919 0 656643.6734 0 510006.789 283854.1711 729728.8704 456643.808 864507.7214 603340.0106 799792.2547 360153.5379 522127.4825 599392.7846 1632356.697 785135.7674 1055050.599 932937.7792 772652.5735 960524.6662 862713.0395 830583.0589 692802.6562 1139844.924 0 0 474795.6775 220158.3434 0 407186.0666 869582.2381 834646.4803 823425.3247 817843.5516 872180.0352 542259.8 999694.2327 441885.0395 698268.7221 704010.3859 763490.9569 867700.1655 256763.3115 561215.2729 454926.7525 776516.0705 0 5040163.422 396859.0785 460816.1034 285164.2357 546803.763 430264.7573 502710.5374 629245.1814 520057.8642 460296.9867 546046.571 627459.6171 628167.7383 805408.4179 689059.5907 537423.974 481422.0557 511087.7807 443348.0955 385949.4221 495502.3046 477639.8525 576316.6408 476546.209 439674.5991 496993.9141 495035.7804 444987.8563 507510.7823 512191.9896 559265.8515 422574.5043 535553.6512 516248.7777 392447.1858 524387.3587 539443.6222 405192.6637 564912.5079 458311.6176 522449.4169 529358.0599 528903.0404 452136.4529 624482.9722 549978.5691 545538.4893 389633.9535 2209064.131 3742488.461 180340.8685 0 3755352.283 398285.1993 611469.6068 456328.7456 685740.0114 608130.7817 804278.7918 559879.3049 611716.6631 467505.0016 345310.711 596829.5295 610439.8561 561680.0054 606466.4025 369162.758 159899.7922 508840.5802 619662.3121 688476.9253 784078.4799 765220.8289 501732.9931 449750.505 859641.2112 862414.6173 540643.3095 340425.3721 552054.4576 484803.5555 822871.7697 1433339.043 428977.6434 475363.4048 501790.4578 731234.8602 549783.9726 870721.413 584755.6497 490701.0281 217318.7769 220995.6791 214104.1091 357848.5029 - - - - - 238.9074 73.3 4 238.9236_17.5 0 0 0 0 0 72279.83348 592757.9461 69305.7116 48971.31546 54593.45274 45536.32727 0 63175.52665 68812.00336 72060.11635 42036.58035 51530.05633 63345.44123 52341.08236 55135.88422 96746.60768 78857.933 65862.24311 34348.7937 104987.4647 56114.20364 84528.33095 0 57039.48257 57967.22851 403385.2186 58918.41094 48795.69595 67735.15816 66122.35735 0 55284.21255 77022.4855 72954.71198 127127.5502 61779.82178 94675.71594 81455.68329 54825.35068 51679.00141 85655.1329 0 42095.78834 62426.1756 83250.66121 76054.08869 88250.1216 89061.2973 83810.29972 72858.56206 80505.56971 110962.233 81064.51559 82407.2786 74258.81269 88599.54936 81764.75634 81983.85574 71427.72063 329940.8837 51448.6953 59411.07679 39099.93925 57469.65757 65538.70284 62559.04338 59047.45029 80761.60894 62371.57371 49152.88454 99871.74008 88296.64271 63594.28226 71706.50095 54845.54403 57156.3616 59603.62568 72974.92254 660619.5935 83550.33563 66197.38627 68199.0636 66246.10068 77993.19916 93600.04868 69465.40732 74654.06893 130468.0821 79364.59055 0 61377.77671 59070.99943 61568.32044 38683.21943 48312.38439 56610.88878 44859.05909 70902.43265 64815.06984 75679.79249 79494.04095 656379.4375 75712.53282 62908.72514 95678.28772 58219.45238 94643.06966 90648.74938 78321.23556 76824.92451 67271.7639 94592.4001 88006.91655 82524.08055 90767.2382 56107.70109 59360.68675 76069.55833 40628.15095 71604.01116 76803.87716 83387.02211 79859.64131 70003.63264 81728.95825 70622.97055 72489.9489 91561.97074 64018.38847 99579.84373 73752.01067 65377.11218 70011.42795 100277.9143 309958.2918 76930.55106 72480.98428 62435.93918 0 70772.25086 106162.0064 0 0 75090.9448 56212.98853 0 68082.46423 122263.5614 86231.92635 81982.8139 176244.1916 25655.54154 87164.81814 137480.7035 132834.588 236884.7782 156331.1447 112202.2186 0 16538.88276 147964.5991 40685.31919 140367.1651 60790.97154 149204.7424 137196.3812 143071.503 77892.24064 84131.60959 132390.4162 47247.00749 123843.7124 135874.3477 501603.9598 114981.2404 62827.08648 39803.52682 61671.45367 52432.28733 66334.60237 93864.08177 93547.00338 39528.37615 65858.98479 82746.68456 76259.68002 - - - - - 238.9236 17.5 4 238.9237_113.9 0 0 0 0 0 0 873928.3304 1561458.669 1407600.915 1115572.47 1833489.23 0 891315.4561 1123118.492 1212667.42 481937.5357 2051510.142 997419.6424 2305032.373 1345694.334 1227148.639 1528502.175 778211.4115 1218413.483 1444727.1 0 1396371.79 0 1569137.28 1161764.379 1499354.656 1382976.539 1858043.859 1306950.003 1746608.454 0 1816051.248 2159884.71 1015451.556 716668.6368 1399257.899 1396142.209 2665951.999 1418079.179 2743520.216 3142223.529 0 0 367742.9815 150287.838 0 0 816921.5311 1051786.025 1795831.644 859268.5427 1312271.763 1461075.848 886468.6594 1272189.83 952147.7379 758154.8868 1036111.744 3225563.14 1549906.817 1312425.652 1118990.308 1194550.082 1703266.8 1508362.66 713500.0795 1135728.126 609075.8814 659143.6581 1392139.349 1333220.458 1600253.895 1195020.514 1956158.279 2205050.819 1437703.255 653189.6108 1908433.895 2886183.538 1899852.224 3377012.374 1893657.759 2108421.319 1085579.844 3087043.916 1536060.59 2204469.763 1803855.259 2293494.052 0 0 177995.3521 94406.18773 0 188313.1682 328051.2258 245977.883 2112872.594 1086284.469 1811316.692 1125468.546 1150971.267 1746003.71 2115997.855 1330308.13 1560874.793 765640.3095 1666535.8 1861950.199 1256142.34 1849321.086 1378641.115 800009.0548 2023294.786 1179817.627 382711.1967 311409.8091 1400749.851 1457367.358 2262797.957 2827993.158 1290035.625 2400273.883 2671607.39 3187306.601 3214816.26 1751388.271 3471686.154 1202655.443 2057787.195 1256633.533 1731923.044 2009143.949 2003148.306 1698984.455 1133786.422 1326092.237 170257.3285 0 0 311832.4981 0 309742.8255 423829.2432 512103.3626 2196644.929 848142.6623 851774.47 742945.248 1754385.432 1999528.8 1688865.177 1509915.394 1139434.99 2068609.353 2495193.304 2591020.206 1967646.873 1535319.779 1134660.348 1854123.39 1625638.161 411430.832 487902.0983 3012421.602 3044120.581 1648252.662 727651.2557 2166968.028 1977069.842 2777053.267 1768464.82 1251615.466 2584399.125 1769176.775 1834942.612 2335412.294 1054263.671 1418685.929 3060007.261 1451178.029 1443999.232 398771.7011 367825.3901 291427.1984 252367.2576 - - - - - 238.9237 113.9 4 238.9432_228 0 0 0 0 0 0 1310084.769 730240.7427 1078526.258 1042116.651 786725.3989 1027926.784 834284.3956 1424327.503 842226.4468 1636683.332 325693.7862 2097911.081 414670.4486 1938661.682 1725877.72 865332.8249 2311721.465 2576490.294 1845532.861 1474899.532 1228557.988 1454951.825 1386441.386 1144647.567 1309678.958 1066451.076 1482918.794 1893686.853 2455037.727 2181070.988 2403831.915 2270060.824 2132652.798 2165555.739 2202083.174 1034690.921 2240976.318 1966393.361 1450848.7 1730462.769 8557042.265 4139270.75 2320263.634 7212572.365 5183111.667 3942430.272 1858578.355 2898959.976 2794194.945 2053955.182 3334814.918 1765529.463 1964950.206 1540871.283 1604355.279 1437789.522 592414.323 575734.7656 1592650.501 1855203.296 2486487.372 1643724.648 1412805.333 1214202.319 1618477.744 1270422.839 2181524.814 2467067.295 2480314.754 1656629.394 2489220.317 703031.7425 3037598.663 1310852.535 1759562.521 2461402.12 1033635.277 864454.4409 0 827308.9178 1982816.241 1512939.007 1609817.619 2266615.1 594183.5068 656256.4157 718080.5739 666525.019 2444023.41 2548386.084 1705050.358 3452513.069 908677.0473 3311676.388 1183288.167 1237722.961 1684074.778 3512869.585 1974777.581 1718051.755 528481.1025 1636460.34 436683.7478 926716.823 457388.7351 1452794.894 1140796.619 1080159.597 2274640.728 3039314.193 835758.1399 948882.8797 283483.6718 458199.153 3236384.564 2280376.462 913097.8595 2774163.03 1867317.636 1349654.942 2985269.261 538468.3288 1206322.979 1432091.94 1645348.715 2363319.183 887968.4012 2535018.414 731126.4249 3161319.991 2116724.089 2119294.986 2095607.287 3042711.362 1105139.453 2490317.578 2426807.811 2340396.167 981052.8304 4018622.459 971256.2612 2182108.768 1176180.906 2583165.968 1822279.878 2155835.6 2070013.452 1509668.611 700169.4765 1775470.596 1266508.642 1085245.551 1571613.699 1027928.959 2166960.791 2266376.788 202694.5153 524807.1572 513011.3432 1930318.996 408254.2236 2049084.748 3465812.944 447537.4871 2833042.196 3287460.98 2459595.115 3263592.511 3190859.215 568107.9567 3546795.864 1774862.262 864400.8776 4018619.595 2846056.349 3598143.668 2314286.036 1177471.08 1266019.397 2129965.284 3985818.946 1133083.918 2178982.374 464883.009 935806.7685 C19114 Chlorfenac M+H Unique NA 238.9432 228 3 238.968_74.4 2516811.437 2577941.979 2258381.327 1537975.575 3497434.914 3923732.361 2488798.069 3837656.434 3616909.281 4137044.087 3750757.229 4429276.153 6057223.215 3896810.426 3249154.852 3999316.277 4368014.525 3803770.127 3596417.4 2992047.286 2488815.737 3374776.013 3469719.624 5454949.906 3620271.067 2107592.79 4923947.784 2990783.73 4078282.782 3989778.059 4875404.065 5294918.95 3328433.114 4743043.088 2707639.915 4232617.196 4570189.923 5790544.089 3271433.776 5334483.561 6536609.931 4739776.481 2698787.334 3044165.379 2324898.935 3731031.062 616941.5238 945014.7884 1329045.826 0 1842410.916 0 1383419.655 2151246.063 3857551.631 1653702.702 3226037.024 3446568.827 3363811.846 4545277.131 2146338.597 5044011.889 4492168.117 5801522.348 4310283.512 3719841.127 2898774.309 2432951.157 4893905.463 7054559.963 3137062.208 7627315.262 2628284.231 2813872.209 4426391.005 3807307.101 3606661.332 3221037.636 3335102.697 3597641.95 3879325.513 4317519.113 3386059.967 4670621.25 2230348.53 6716147.653 3926993.748 3553250.604 2830402.958 4378092.015 3658230.586 3928453.455 3128616.164 3217620.517 1391783.162 600634.6925 0 0 201942.2235 428779.163 1767719.615 1890236.329 2917534.923 2802704.491 4337559.588 2710705.871 3835999.593 3657324.249 3677141.794 6843067.745 4262179.78 1055440.196 3321604.128 1982411.71 4497920.263 2914435.923 3750035.996 4598310.183 3253857.898 3821858.683 2909232.814 3036385.866 4764241.68 3963564.952 4255947.32 3584623.026 4536963.04 2989029.629 5742137.497 3604730.443 4381925.882 3494740.272 4668999.733 3848310.86 5083200.283 4180133.313 3792040.742 3100227.534 4097228.985 5178479.934 3820708.923 3555111.985 0 0 0 702739.1503 0 0 2126574.233 2536848.016 2453778.864 2681799.571 1834847.468 5649217.21 4999347.11 4031388.653 5156041.56 1946015.977 2870975.242 4759110.116 6196827.343 5335871.753 2410278.816 2219812.804 2385975.576 3811730.689 3220889.662 3780500.359 3948947.194 4423935.237 2856471.897 2570848.282 2075529.39 4231332.474 3073554.174 3175364.22 4204627.323 3601653.902 4854540.868 4155968.411 3975036.636 3860643.774 4046434.3 4049141.318 5855372.042 4438567.916 4770098.982 0 844501.8071 1727767.701 1735333.968 C12836 2-Chloro-3-oxoadipate M+2Na-H Unique NA 238.968 74.4 4 238.9728_79.5 811319.6712 291481.8424 0 330080.0807 1406815.079 846622.7922 904646.6437 992704.9558 1182492.74 1057957.489 856026.6632 1404216.806 1264997.07 1678828.926 1201096.485 1186340.277 1046836.983 898783.4316 1007903.844 963801.2016 0 1224758.426 1051302.979 1092351.342 1012601.86 0 858500.4997 844324.9304 1674374.688 1803286.968 1167669.71 913327.0194 1289702.906 1026166.809 1065131.694 2179515.294 1339077.343 1009731.786 766352.0485 704093.4373 1385429.249 1468609.258 1056404.287 1037114.084 404416.6737 828094.4934 674426.7992 410923.2322 1285344.493 0 251803.9775 1967123.496 258660.5284 405699.3072 721297.4738 320744.4476 916851.0268 759888.3237 547329.6895 855636.236 488454.2381 863091.6806 1314544.786 828496.9356 1334461.666 1496600.751 634400.4608 1222145.089 1177350.797 1980989.141 1056286.7 687044.8576 562571.2585 638609.0493 1288073.916 1199959.584 1116149.476 1142522.354 1144940.154 1389522.853 1333595.232 1064044.201 1371302.473 1915370.452 1282867.564 1515189.862 1747210.776 1463428.4 1457815.601 1817437.428 1416689.092 1816091.475 1234840.896 1012499.6 593931.6066 461231.426 710878.7088 478344.0966 245950.2223 262339.7471 772041.3641 860643.6273 1476901.329 1595059.253 2235411.852 1565577.448 1721499.691 1466082.591 1586462.662 765639.1287 1865166.432 1247964.974 1121082.925 1339700.02 1253257.088 1442476.894 1406147.815 1565919.317 1419257.607 1380194.72 831484.2755 748287.5746 1505728.33 1576374.487 1693959.457 1313676.115 1378585.881 1144357.032 1516137.054 1713991.521 1207863.918 1139696.881 1311144.078 1050890.181 1194577.481 749750.9862 815176.982 952491.3598 721025.2519 680296.8014 596269.032 491341.5824 117114.0383 67634.0514 127630.8816 827126.6578 783003.7375 724537.9105 802392.0627 836676.2832 903839.234 1011105.098 993188.6427 1066131.207 1112382.839 1175329.587 1045682.943 1657094.511 1033592.407 1209250.055 980587.6767 1376456.025 942710.3688 2994678.299 0 1036944.331 979840.9012 668493.8843 662537.3463 915713.2314 1052843.957 1413442.288 839678.9094 1102763.622 948003.9094 924434.98 1122782.557 1123522.641 0 863487.3959 2043378.705 1033185.294 925878.2105 915550.2256 1089535.525 799358.6555 747674.0314 601243.9436 637942.2028 629817.0717 931104.8358 C04399 S-Methyl-3-phospho-1-thio-D-glycerate M+Na Unique NA 238.9728 79.5 4 239.0025_77.7 0 0 1618095.692 912776.3843 1095824.731 987123.4893 123165.3081 497661.442 725587.678 660950.1317 864378.9305 866744.4989 390034.9669 952919.9383 439725.9296 709729.9543 0 230896.9715 844510.2715 630380.8064 0 841015.0666 0 0 1362674.582 1612343.921 0 617607.6225 468693.4397 0 0 0 763631.6485 759520.323 577182.4591 0 292523.3023 530014.1707 0 748433.597 0 720069.9047 747056.6758 980012.7589 1548691.085 2108968.862 1237838.806 1051209.012 0 0 1420553.93 1075901.332 357335.5021 0 545279.6813 162301.7634 0 162438.5889 256012.5351 0 0 533083.3681 0 0 272522.3403 0 297734.9887 0 493176.4113 0 0 0 286667.02 200335.0493 389831.5458 1215614.076 912244.8333 234901.3924 865152.4463 0 0 0 1088300.789 0 868550.7436 620779.4048 910997.3483 0 0 800077.0535 0 1170499.375 1711391.311 1273353.018 943127.5934 659022.1173 0 0 437986.9942 420203.9993 0 264113.8954 1442352.137 0 0 302756.7856 0 0 1187271.048 0 846525.7605 0 731977.2977 0 0 0 0 524521.0205 0 0 0 0 0 0 0 926833.7817 0 990889.0479 1170872.535 0 726826.487 0 0 0 0 369097.8521 0 0 866180.2234 0 1386658.869 1201673.704 772900.5896 243171.2237 0 0 920691.2117 790667.3966 0 0 1497534.7 0 0 0 0 725767.6895 0 396037.5234 0 0 1314074.454 442010.7378 881968.4842 0 0 278266.5302 595411.038 0 0 1366452.134 1024379.159 1098354.117 0 707537.1788 669327.825 1893562.185 607406.1376 0 0 1285519.05 0 469184.7204 201328.2364 796672.759 383729.3543 957777.9957 1205403.75 834095.015 949781.6392 0 0 C14192;C14193;C14370;C14371;C14734;C14736 26-Dichloro-4-biphenylol;26-Dichloro-(11-biphenyl)-4-ol;25-Dichloro-4-biphenylol;25-Dichloro-(11-biphenyl)-4-ol;2-Hydroxy-35-dichlorobiphenyl;35-Dichloro-2-hydroxybiphenyl;24-Dichloro-6-phenylphenol;4-Hydroxy-35-dichlorobiphenyl;35-Dichloro-4-hydroxybiphenyl;25-Dichloro-3-biphenylol;25-Dichloro-3-hydroxybiphenyl;25-Dichloro-2-biphenylol;25-Dichloro-2-hydroxybiphenyl M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;NA 239.0025 77.7 3;3;3;3;3;3 239.0156_94.6 4584581.952 4288627.573 4640874.628 5258570.065 6656513.028 5033484.722 4620998.393 4250025.506 46411165.19 4367378.503 4671027.103 4832195.123 5928510.825 7748015.091 6090306.372 4669308.225 9783645.097 5105036.437 4272632.847 4380719.492 4482802.147 22016100.88 4720625.118 4848500.69 4469603.813 4164909.855 12753558.67 5044367.053 8377733.711 10099559.7 4653077.883 4455747.55 11639180.71 10301776.17 8169206.505 10337747.11 4709587.27 4524016.636 4370279.938 8070853.543 6694531.807 19416631.67 28919159.29 8785085.233 4810626.905 15980556 6547538.101 7563962.605 5943882.896 195715.9171 800814.3318 865351.9138 2203479.413 2204305.571 3959293.503 4068681.729 4791111.297 0 4435320.227 5590134.794 2318429.047 3110443.466 7612487.114 4666929.918 5561536.342 3000029.489 6984941.902 11084104.11 23771935.18 10075327.47 4390239.673 6821744.776 2879016.944 0 11483572.91 24250123.93 4088409.722 7332310.331 9096157.984 11165205.28 6926789.358 8019046.469 19899715.62 23273780.94 9552629.147 34163092.25 14257476.23 8996596.488 10140772.69 16921434.24 7663729.744 14477119.9 16928990.93 16062789.05 1538356.02 1570194.047 574304.965 299807.173 1258652.206 1187379.304 1587390.66 1614005.803 14260205.87 4504110.963 8821183.798 3985836.328 8131418.601 5793497.336 9018109.433 44291030.31 2999633.728 7006912.294 13028683.24 12396355.89 5415233.707 6285519.157 4719129.76 9145380.883 10902877.39 9277914.106 1800013.534 1109619.266 11656941.41 5421884.74 11674550.63 17953108.26 7086561.295 15012918.42 26725506.59 21165500.77 15616602.78 8804479.396 17086573.46 6029616.273 24703687.07 7959367.781 11127597.48 8073655.704 15907573.22 8229106.966 8830313.33 8880637.98 1610880.969 1585811.228 517285.2007 0 0 0 0 0 11643734.46 1079257.181 2790367.009 2182969.575 13810206.62 11657420.12 5408353.576 8287690.591 8875733.945 18202619.54 13607403.5 22301781.21 13241960.1 8855952.02 8279615.21 12929948.67 7581707.918 0 0 12109176.03 15965995.78 12722802.11 1963600.075 18125348.72 24206241.62 22275881.55 14057175.52 7929929.011 15443574.69 14841800.51 25600338.86 13221644.48 7164447.612 24953580.02 13466784.84 8900870.039 8231053.504 408386.6877 151776.5191 0 841510.3389 C17105;C17108;C17110 Plocamene D;Plocamene E;Plocamene B M+H;M+H;M+H Multiple NA;NA;NA 239.0156 94.6 3;3;3 239.0505_135.4 0 361801.1913 0 0 0 0 422341.6515 0 1704373.026 0 0 0 0 0 1194540.218 0 0 38718.76067 0 0 0 0 0 0 1620163.582 0 2852050.591 1078265.462 0 1898614.456 0 0 0 2118315.692 0 2340194.701 0 0 1055987.348 537195.945 0 0 0 0 0 2830448.182 0 0 0 406683.4416 0 0 0 500844.3331 0 638782.9298 603700.9207 435461.8939 490096.1111 875278.5968 623272.025 557630.645 0 744101.2197 0 313043.3387 621998.2939 0 13223145.65 774709.8038 499166.098 538684.9854 530509.9742 531961.8698 523635.8964 907401.0604 716967.2592 1021599.336 524400.4673 751217.5224 720063.1276 468870.4438 0 0 575398.7159 1214517.889 685932.3676 906347.647 423940.5873 314313.955 429147.4354 369489.5183 0 0 0 0 0 0 0 0 0 0 0 8412529.331 1292466.579 0 193641.0896 0 0 10548963.43 1722807.05 650638.77 0 0 1475534.424 2011493.366 651176.168 0 0 0 0 398808.1448 0 0 0 1232635.294 0 2325074.973 605245.8459 1015836.209 69136.44671 959010.7649 5430233.734 634434.4636 247377.5932 174147.6001 629396.9067 0 0 0 518850.1513 0 0 0 0 0 0 0 797635.9451 949522.4316 0 483442.8999 3528749.791 1746628.058 1447515.511 0 0 0 443769.1117 0 0 0 0 0 0 1086130.206 277981.075 574275.4408 717468.1986 0 0 0 379602.4325 0 0 0 0 0 0 0 0 0 0 10629883.94 1692976.682 486515.4001 274444.2301 0 0 0 0 C00872;C03071;C03920;C05669;C20582 Aminomalonate;Aminomalonic acid;2-Aminomalonic acid;3-aci-Nitropropanoate;3-aci-Nitropropionic acid;2-(Methylthio)ethanesulfonate;Methylcoenzyme M;Methyl-CoM;beta-Nitropropanoate;beta-Nitropropanoic acid;beta-Nitropropionic acid;3-Nitropropanoate;3-Nitropropionic acid;cis-(Homo)3-aconitate 2M+H;2M+H;M+2ACN+H;2M+H;M+Na Multiple InChIKey=JINBYESILADKFW-UHFFFAOYSA-N;NA;NA;InChIKey=WBLZUCOIBUDNBV-UHFFFAOYSA-N;NA 239.0505 135.4 4;4;4;4;4 239.0699_270 0 336374.63 245572.4248 242022.9334 411622.4749 304425.6642 295376.7369 170680.4523 184612.9363 249820.5641 278732.3229 226032.4013 278163.0344 227399.1015 307570.4381 531038.1073 239957.0486 181631.123 241481.6638 290187.2266 352418.7308 385721.9439 268586.5786 162161.0931 346937.1153 278302.1628 423643.4466 448682.2619 193101.2707 473070.0937 423506.8946 225251.6292 296077.1023 339711.1348 313421.3449 1276513.117 342367.349 630051.1416 374390.7099 243902.0254 1296650.877 440173.7452 128067.5534 64603.75391 246724.4208 0 272078.0999 195509.0721 326133.557 527375.3045 496581.0731 0 242946.1106 477670.9829 0 0 722965.7756 537145.5964 496487.4088 517521.456 326114.659 190638.9535 449943.6412 0 0 529797.9991 0 579682.9109 434181.7511 562640.7169 445729.1948 501636.7017 338419.0544 441857.286 164222.2387 186677.8726 417528.3652 636662.0547 491033.9876 410804.0738 601869.2317 559131.3362 263584.6113 138916.6931 328567.452 381964.6645 334522.4379 448604.7127 248326.5321 609464.3545 141820.5124 309540.7867 187384.0613 216787.9274 203404.0337 304791.9819 111380.7231 221981.4536 231400.3751 400693.5274 252945.192 75878.42906 0 272322.2924 644483.1308 538795.2366 534630.7876 301482.8885 795774.0428 432314.0748 540199.69 292004.9857 766924.5884 563100.46 489792.6771 396865.2924 505882.8551 218960.0498 528378.771 200035.4818 164377.4904 124227.0566 190243.3547 276443.5843 340651.3969 554591.9467 572113.2943 152510.3317 493733.9425 341313.9602 530016.6834 440294.0172 504951.074 587069.0586 622368.23 69737.79865 451092.7309 457627.529 200158.3766 137345.564 153533.1536 198606.7782 253609.8104 122083.5902 162690.4611 243234.1175 602918.4394 179432.4385 230931.3391 81200.73577 0 334461.3115 324646.3208 310768.4755 287274.6427 587949.818 427065.5667 354227.9516 424711.4452 417500.452 423642.6142 890797.0693 0 0 0 374638.9826 0 285330.9962 159919.4151 358993.5513 733278.4137 449324.9821 383510.8285 0 372869.4015 468721.0476 487968.983 252539.3811 474850.741 631853.6844 303324.0652 411682.979 259992.769 449454.6582 422356.3263 203231.0104 287830.754 391520.3277 321726.1129 84930.42226 285841.7208 C01495;C02921;C10354;C11264;C14137;C15615 Flavonol;2-Hydroxyisoflavone;2-Hydroxymethylanthraquinone;Anthraquinone-2-methanol;7-Hydroxyflavone;7-Hydroxy-2-phenyl-4-benzopyrone;6-Hydroxyflavone;6-Hydroxy-2-phenyl-4-benzopyrone;7-Hydroxyisoflavone M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=HVQAJTFOCKOKIN-UHFFFAOYSA-N;NA;NA;NA;NA;NA 239.0699 270 3;3;3;3;3;3 239.0891_82.2 2088234.44 1246121.333 1152227.581 1048422.529 2098906.346 1729826.263 1799357.768 664708.8981 1255629.611 1398571.571 1397034.273 683554.706 637648.8298 2031542.073 1945922.131 1920662.116 671362.1527 2280169.291 1576513.816 1610160.815 1601701.298 1095360.515 1175306.252 1766624.343 1999695.973 1997474.553 1549973.048 1309095.542 1294762.286 1351709.223 1411143.44 1558966.259 1020823.686 357940.0691 1100189.444 838325.1447 1004527.531 531606.8345 1576088.78 1377544.702 788279.2587 2068742.046 1412375.649 1904327.013 1630792.001 1405258.693 891776.3997 1001837.611 1553569.768 768592.3049 934150.8663 1205157.163 2284730.279 1767474.706 1998238.523 249754.1322 2011247.385 1984898.983 1093937.151 1166736.017 1610646.79 1715674.41 2167597.833 963224.4582 1648734.568 1526609.136 1786644.056 1674054.011 792518.0569 1017705.316 1153865.521 1777137.705 1079308.768 1956901.308 1445452.782 1825181.343 1949923.531 1804012.863 1643498.906 1709368.028 1920451.332 1906173.881 1661085.297 977767.5272 1258233.576 729006.8819 1172797.212 1244295.945 1822239.464 1521470.258 1024189.135 1568090.094 1308364.166 2047954.376 1064859.974 886409.4095 1305715.866 983701.7932 896553.2142 769066.3683 2100756.692 1511936.269 1258419.594 1887874.332 1237648.026 1409455.992 1068540.405 875033.9089 1423373.12 1709659.988 1111221.654 1966855.849 1731266.003 1473423.99 1083244.816 928473.3599 1626374.174 1727234.172 890764.3273 1890106.659 2125955.909 1655627.717 1381282.514 1179821.56 958978.9361 1612967.51 1458683.661 1675817.349 975477.4088 274372.3172 1350968.135 1614024.355 1194102.58 1816185.883 514963.4041 1901123.902 1280539.702 1856767.228 1724930.735 1932742.921 1874225.315 1950214.069 1458743.887 1162320.662 1119957.228 1477695.077 1523853.156 1395147.018 1182947.612 1778869.603 1814989.323 1346877.916 728366.6916 1430795.729 1011927.007 1263582.911 1328035.821 1132226.999 1684743.897 658624.1629 1588088.295 607417.9994 1670066.038 1246748.275 179140.111 802915.0628 1869271.935 2295087.317 2293584.56 1427612.878 1338342.669 1403289.64 1549204.241 1310094.245 1238529.398 1117205.46 1740917.989 1071581.877 2041679.673 1457055.137 1227316.711 1850689.107 1782343.288 1491370.626 1912459.257 1022422.186 1764813.135 1119017.493 1343500.348 1027641.58 549729.0913 C01100;C03537;C04071;C12276 L-Histidinol phosphate;S-Acetylthioethanolamine;Guanidinoethyl methyl phosphate;Calcium pantothenate M+NH4;2M+H;M+ACN+H;M+2H Multiple NA;NA;NA;NA 239.0891 82.2 4;4;4;4 239.0892_201.1 2232235.265 1017386.288 1162139.229 1674946.664 1228840.28 949748.117 988496.8943 1112719.41 3094084.255 964150.3533 1020756.675 1765874.983 1153493.065 1670128.778 1026913.028 1397128.744 1076514.425 1130535.773 1181613.901 1092251.715 727011.779 1677333.417 1146834.226 1209307.145 1321248.531 1752020.04 756632.3904 3162091.556 913135.5963 2358756.198 1584564.998 1676677.945 2037555.539 0 1495787.658 3172018.791 865179.2795 593791.6799 1687469.327 1112716.422 0 1189159.931 1182019.73 1454040.397 0 386683.8134 557952.6241 2390276.439 1677008.241 0 0 1648955.261 1952401.737 0 0 0 0 0 0 0 0 0 0 2538088.889 0 0 0 1611283.687 0 2357797.427 631195.8612 1853213.708 1204609.682 0 0 0 0 0 177438.8396 0 0 0 0 992560.5026 0 0 0 0 0 0 0 0 0 0 479455.3148 0 197855.3691 828614.4625 0 804684.3523 0 0 0 662580.4737 1234738.49 0 0 0 1105090.804 0 0 654309.9021 0 0 0 0 0 1673094.37 515549.2131 0 0 902410.6225 0 1706470.665 2253698.324 0 2524951.871 2324245.226 1078010.843 0 0 0 1202477.996 0 1507689.677 3086344.876 448308.4341 0 1432169.902 1798293.034 2060237.572 0 1762192.035 0 856230.2107 1994831.394 1961873.776 2344556.308 1273354.572 2591350.714 1366305.379 0 0 0 0 0 0 2331459.476 1925029.244 0 903708.6764 784511.2227 451572.6843 334541.1608 498066.396 2183682.451 974247.5978 2968880.84 1995361.92 0 2850367.313 0 0 0 1361118.714 2370197.809 959659.7471 0 263115.6726 0 1414003.141 0 0 0 0 1225156.938 1534244.724 2046763.649 1917634.762 1210657.578 1393420.423 C01100;C03537;C04071;C12276 L-Histidinol phosphate;S-Acetylthioethanolamine;Guanidinoethyl methyl phosphate;Calcium pantothenate M+NH4;2M+H;M+ACN+H;M+2H Multiple NA;NA;NA;NA 239.0892 201.1 4;4;4;4 239.095_12.5 454178.5973 225854.3522 233687.0698 86973.2868 169230.1116 156885.9343 181355.7406 212860.0151 75295.30187 49650.06051 155440.0564 164654.9438 164445.6776 139118.9766 213954.4438 174568.7214 158461.1269 168628.4711 105587.0134 0 54404.75003 108606.1854 284198.7108 55169.87975 97532.79425 115097.6582 68189.95327 227787.1117 110744.8358 128991.9246 189623.867 147101.2604 42154.86913 0 182089.6492 169710.6645 47161.22663 115301.8615 116001.1736 141687.1291 171057.605 86177.14685 66155.93595 181159.3426 0 0 0 111362.5088 51539.15251 180302.8006 66121.67357 40730.62633 37025.76547 6393.483302 0 151209.5296 148278.3937 205736.0414 229082.0181 229166.669 247112.6574 203202.5801 149829.7992 452984.6735 262176.8237 210221.22 154504.5852 245652.7592 118118.9434 28796.697 195379.8886 66712.91125 217961.1065 110907.0042 83651.79141 159541.445 266657.2555 134165.1655 194298.4142 181408.2726 73949.37553 205455.7178 0 123590.3971 160166.9649 0 74819.3546 161265.0531 214469.0596 198845.0372 96596.25721 111736.8993 82865.14468 104605.6553 77295.06346 6507.142284 0 129335.6411 125208.8571 48981.3072 59906.8034 127686.8047 0 93258.9768 98890.05013 107507.8012 205136.4333 124588.4316 0 112485.5974 146089.3201 124288.3872 211553.4416 208379.0405 148341.9997 251690.248 202417.5742 251234.0804 132004.4407 149614.7637 22427.5332 33716.89974 149961.1132 236950.2143 235629.5808 177435.3571 151126.562 0 125161.9263 0 188272.6233 447609.8627 0 205550.6761 140040.2495 34892.36048 137031.6707 85929.63333 220417.423 165535.577 85693.72771 34095.47506 28650.56068 40374.81953 72012.45343 121213.7581 117321.1993 78002.65067 94112.86206 97190.72674 106451.5167 79053.43658 76118.05469 72561.89718 137668.0566 118236.0058 106201.7284 133430.0312 73118.23038 138772.0518 112943.3517 122460.2362 0 0 99700.43392 99355.75564 134770.7095 92610.78212 122969.2722 101153.6401 126752.6533 111618.5377 89363.63291 97065.9804 101669.9678 73673.38115 64738.15357 91253.15568 189800.0054 113631.6243 123845.0585 103877.7612 68758.61184 100989.6765 741464.3857 99665.74931 83713.9835 85967.69463 88550.90952 90480.24076 213898.1211 C10909;C13711;C14715;C19112;C20290 Methabenzthiazuron;Thio-THIP;4567-Tetrahydroisothiazolo54-cpyridin-3-ol;4-Chloro-35-dimethylphenol;Chloroxylenol;Buthidazole;N-Acetoxy-IQ M+NH4;M+2ACN+H;M+2ACN+H;M+H-H2O;M+H-H2O Multiple NA;NA;NA;NA;NA 239.095 12.5 4;4;4;4;4 239.0953_105.5 954877.3903 994892.3771 541964.9464 781983.8772 521703.9346 681444.047 435146.3979 416850.1224 1099959.918 514496.0276 553629.5737 140758.5619 206241.8571 369133.3288 356319.9737 525592.7331 91661.37481 497452.5652 398656.1638 231147.0438 115079.5565 543059.1053 315625.6535 326375.9975 462023.6474 342706.0208 143081.2809 140669.382 87290.04489 196678.8939 202357.606 146528.2222 151313.367 232423.0993 118260.474 438571.3601 84280.66605 114897.1546 250700.6799 274956.8493 45993.57098 86461.65728 413440.6973 74243.50847 435643.0768 290995.0801 240529.1209 310509.5579 146824.3095 700548.4229 573529.395 335809.35 493317.3448 534199.7866 444021.0207 663100.1887 420830.1747 174777.2776 630459.747 115166.0534 495748.2511 186887.1197 519318.2203 529913.5341 52866.59051 493972.9529 530439.9849 331246.1214 401770.3961 516675.4077 294867.486 322747.2802 500879.6733 415214.0445 176130.7277 281915.4209 351650.5104 329170.7659 365212.5121 57364.99488 260539.6516 509162.434 246832.2866 154531.5114 124145.1828 0 291429.8408 43460.21089 0 417528.0709 539843.418 140603.155 483208.2123 398776.6982 264576.4293 246946.22 77693.26457 213749.185 224982.7903 306672.534 288445.0917 339286.3652 94383.34786 184201.0731 283155.2749 359579.2764 287491.6715 294635.2327 460666.8838 544440.5646 136731.893 514411.2905 88984.70067 515917.4372 235045.9742 438890.2515 323924.79 394405.6625 256264.9332 390609.2955 343124.7802 367335.9155 410811.0201 130381.4745 0 95042.26643 292914.7231 403308.6484 1212384.148 0 102141.9657 306056.8178 0 199129.965 943077.0686 344511.8731 313884.6913 454326.0292 131989.1963 79821.84097 265762.5288 268789.9926 218659.7444 350849.1 316573.1319 225940.0104 458142.4567 387632.4407 429817.113 308224.8828 66024.55897 328706.3825 515565.8295 399597.4055 0 184015.4031 0 85977.62873 68742.59361 0 151558.465 310217.2651 0 0 0 283941.6128 70949.98396 443256.7015 531738.0763 315692.265 158368.5705 755036.2616 534033.6042 0 136485.5657 224347.8041 185954.8238 399459.073 176537.1519 72583.88758 201767.011 210397.3738 739895.5795 749687.1442 580337.0257 180476.4643 210858.2184 400353.491 279509.8369 196345.5655 523828.6232 C10909;C13711;C14715;C19112;C20290 Methabenzthiazuron;Thio-THIP;4567-Tetrahydroisothiazolo54-cpyridin-3-ol;4-Chloro-35-dimethylphenol;Chloroxylenol;Buthidazole;N-Acetoxy-IQ M+NH4;M+2ACN+H;M+2ACN+H;M+H-H2O;M+H-H2O Multiple NA;NA;NA;NA;NA 239.0953 105.5 4;4;4;4;4 239.1269_10.1 2822200.574 765283.8019 614359.0687 590759.834 3410030.89 2966781.75 783930.5817 647386.127 501737.1259 1007555.808 695914.0738 697650.6784 649210.1175 1049341.405 1189711.896 831573.0521 1244684.424 550253.455 522467.2756 498870.5665 482618.0584 494701.5536 2428560.086 597577.6994 3022881.707 2350539.41 718142.9163 1198867.965 497506.4883 1011654.357 908868.8802 754698.4945 1413603.574 682326.0769 655903.9757 672350.1975 686058.4131 513287.9714 511782.2069 414401.5206 875919.6105 1143435.777 2698687.978 1182078.008 3295019.98 2426804.287 597722.9216 634100.1922 758613.1792 835573.6821 689116.2957 709349.3067 3888780.981 3707274.946 1447367.588 1785101.155 1785638.174 1130072.919 802254.0466 810701.8037 794733.634 781712.2066 766944.6093 773113.8954 635274.551 458992.6572 540261.196 549356.636 526383.6263 527703.441 542395.1179 542721.104 2956803.997 3162910.398 503952.3541 0 1256939.83 1420329.19 1130792.662 1136197.596 1051599.496 1045286.519 873696.4648 674648.9486 607179.2709 561782.2809 556598.2447 563291.6821 565521.2552 551551.8947 621040.9702 648837.7156 3334219.932 3421345.283 1288649.695 934042.4893 816090.8679 719064.2641 599016.9931 559262.422 3566579.015 3384131.805 490776.1797 589936.5108 599797.347 470564.326 506666.1083 696093.0239 754307.8859 1707432.653 1447901.119 1368746.683 1177261.097 1129844.869 1095295.557 1037035.384 656570.0417 530874.9304 497044.184 508027.723 2326372.33 3810595.465 499531.2475 599260.9395 495704.9959 543115.7317 485314.1598 1272108.199 1335657.387 1261315.058 1069861.968 744160.9962 625510.5816 525818.8776 541154.0912 537840.9052 556311.7229 1812385.453 562966.4715 583942.6602 2761964.529 3840449.839 1341817.378 1368142.08 1292864.699 803886.5475 537646.5817 467341.0417 2833690.618 2571332.77 867242.2107 919304.3242 869669.483 1186555.917 453031.8955 1886264.729 1070845.084 1041176.597 907412.6501 593765.003 388475.5576 420285.2168 829268.5823 429426.5303 379737.6303 975599.1479 451608.0306 2714551.951 2794170.149 921809.6815 2252916.251 946568.6174 2933076.637 438724.0137 997251.1247 1131033.091 1119412.659 421637.3194 1437542.762 466042.3657 492173.3206 498988.8407 902057.3502 1584469.871 1615843.583 2805660.649 2895700.185 510798.9524 498856.6969 523694.034 1790285.995 C20199 3-(3aS4S7aS)-7a-Methyl-15-dioxo-octahydro-1H-inden-4-ylpropanoate;917-Dioxo-12341019-hexanorandrostan-5-oic acid;DOHNAA;HIP M+H Unique NA 239.1269 10.1 3 239.1279_264.1 1266659.802 1030037.075 576487.3194 410052.2139 632417.8896 489379.2851 896051.7012 668979.7624 707926.2757 758320.6929 894538.649 815505.0334 931417.1781 2124651.585 2093845.017 1413796.439 1730581.771 1075129.539 385164.9207 716230.5051 885604.556 554629.2657 609203.8578 948521.6271 901237.6512 796573.0707 1183029.656 2213361.241 1479885.715 1540426.297 659668.974 1069926.972 1442095.467 912319.6763 1147528.738 819692.4192 873046.1608 1038369.834 898072.6572 1137596.708 1051917.702 2146981.802 1780241.922 2504875.374 1263637.147 1041054.514 1317407.244 618782.2364 1034049.202 1010171.019 483350.3935 1801166.477 736476.3724 1387794.288 566883.1349 1907008.423 1644492.836 1146705.672 1069163.108 785801.9018 1239734.297 699213.5437 647722.7248 864142.2414 938803.3834 1232669.745 1094155.258 1281703.191 899406.233 760595.0874 1263378.992 506347.226 1081289.504 538200.8777 961332.5302 1275132.718 1855989.512 1152734.911 1151143.583 1499684.475 1019685.554 917280.3415 1373796.797 1238323.85 1031338.282 843171.6949 899184.531 1020267.258 1171837.882 754777.6971 1097978.738 816873.614 822830.0079 710421.108 2044299.326 1379449.495 734906.5111 893973.1253 1080923.695 1076958.039 592628.7885 1267090.625 917643.0486 507878.2643 795073.7335 614299.7488 1312630.028 1291294.575 939061.39 1696588.149 1634885.571 778828.6202 1388485.587 1419970.716 1510992.577 696953.8691 657021.7488 806488.5601 1108709.233 780607.5501 181419.4739 671721.0945 1247071.257 814351.2215 900005.2891 673021.0452 810588.9888 1617677.754 1731737.121 2146986.438 1474206.724 844632.2595 911446.3741 1296504.185 1022218.692 564869.5094 614521.68 788334.4902 600877.7337 1083766.883 1142863.232 785880.4337 0 3015862.251 851260.7745 1980524.578 913337.6367 1827533.025 835219.3949 1429934.127 850661.9928 829795.4475 807328.4109 635583.4075 1058720.462 1544026.681 1590804.759 999716.9787 1871932.34 886034.184 515701.4557 831897.3757 922892.3142 625200.927 520589.7446 1125414.085 555679.1571 931302.9087 987457.7122 1923252.709 1638364.171 1581138.051 0 907122.6295 1002798.726 1390938.226 1039470.258 1169980.006 1007294.367 636970.2839 602419.0514 535097.9121 1693902.986 1618697.184 1213834.837 1432353.236 1343456.263 1198429.342 841108.7563 812514.2478 954027.5081 C20199 3-(3aS4S7aS)-7a-Methyl-15-dioxo-octahydro-1H-inden-4-ylpropanoate;917-Dioxo-12341019-hexanorandrostan-5-oic acid;DOHNAA;HIP M+H Unique NA 239.1279 264.1 3 239.128_117.7 826059.0768 837204.2822 913843.3376 686815.6182 725525.8313 850574.0669 466424.4548 449298.1965 659169.6367 840436.9041 363783.4087 552807.6465 507894.391 874705.1195 1017784.648 1408848.992 812938.2731 655786.9102 847167.1033 568078.9411 665176.8545 612650.1232 454013.9631 344539.7102 458201.1958 855372.7353 372829.9025 952996.1529 1149589.248 1280445.847 643684.8905 570893.7486 808110.1346 569931.1505 622977.8777 702945.677 360086.1508 961045.3455 635191.443 722013.3812 580120.0926 947247.005 833393.8261 718284.4498 567084.6696 671217.6738 501976.4097 484109.2678 706158.1931 518006.2809 1064708.71 836530.4453 594273.1904 675172.143 1406145.374 1161803.432 1321309.72 562663.9094 952461.8977 467141.3937 864349.1131 917160.6217 1054268.561 880380.4082 382537.4085 563978.7063 408979.4342 664798.8538 508854.5192 500991.479 566650.7559 532427.259 645411.8682 626386.5939 451801.7627 460585.1273 790910.3707 1054118.126 940117.249 537559.4129 794403.1238 685820.2257 546791.7406 510336.1311 553572.9901 620977.3063 578341.5164 336938.729 359039.8859 547880.8858 416470.3998 489426.4149 789560.8068 756971.6963 1297307.072 816111.1453 554574.2147 394003.0984 1273367.094 427818.6969 388111.4056 493022.4153 722478.8014 495268.1491 644759.9769 679568.0602 1104746.624 671830.8673 983761.4705 1097977.42 1448989.085 688169.3311 938612.5023 860676.3742 788969.7472 781509.5176 483076.6278 695734.6566 454355.8106 564690.7178 477703.1053 414734.2554 432414.8653 620250.5032 661043.5222 330441.4049 678892.4436 646394.495 1242441.633 1005515.93 898472.9744 445809.8533 600659.5973 630929.1964 570713.1879 723374.4873 439366.6045 679774.301 561383.3573 651804.1689 688380.7082 640807.0272 1159370.423 872931.1111 667540.1092 484171.7461 532734.6795 1016265.681 463487.4995 498297.8259 1054797.41 507892.6335 417709.5107 798399.2907 617364.5695 784953.1609 977967.5113 1135636.681 875862.8714 574435.5598 536315.7984 1395575.944 600185.933 308740.5969 483926.3423 861679.4198 607221.2122 490490.4315 686529.9483 886689.1398 852182.3295 833959.1536 719839.3509 742013.417 627919.1541 544708.3865 599412.7074 554306.5254 396068.8185 538242.3848 570476.5264 598958.1736 855543.9545 1268990.886 574807.9221 717031.4576 607676.1161 423893.4645 611903.8722 905205.8379 611119.9125 C20199 3-(3aS4S7aS)-7a-Methyl-15-dioxo-octahydro-1H-inden-4-ylpropanoate;917-Dioxo-12341019-hexanorandrostan-5-oic acid;DOHNAA;HIP M+H Unique NA 239.128 117.7 3 239.1489_164.9 0 4661639.483 1494589.453 0 3848680.106 3649379.002 4397027.114 2289414.384 3657157.031 2832783.929 2868220.036 3426340.981 3008541.16 3569752.99 4073354.233 3776677.754 4147126.632 4098998.154 3326607.217 2595785.27 2879088.951 2447164.245 2959896.669 4915847.884 3442304.223 3547774.065 2139847.391 2957064.961 3131104.047 3625588.843 3934810.691 2972748.766 1447656.577 3104918.999 2884904.725 2760318.974 2119643.536 2570103.511 2154064.026 3752616.696 2476443.695 3386985.053 2061496.175 3369255.447 1219414.061 2655077.504 2036121.478 0 2351796.331 5508627.521 3791775.098 3341789.179 4301802.77 3872623.487 2794540.598 5897674.601 3273425.366 2101677.973 4333344.411 3184217.452 2056698.173 3197834.016 1211831.882 2283764.511 1246145.066 2398942.884 3295427.473 2318447.888 1636834.97 2085693.362 3364472.055 1818543.585 585562.6845 0 3293336.997 1827687.801 2453397.992 0 3555938.603 2964088.443 4021394.133 3245847.913 2246724.387 2014274.638 2453397.694 2189130.964 923496.6529 2665625.087 2299255.829 1823489.008 2547026.814 2228618.228 2660316.31 2932498.037 0 2450508.701 0 0 2400486.111 1809696.716 6580674.418 0 2973330.067 3972336.81 3135554.047 2249476.791 2809400.182 2292703.804 2354998.339 3967680.603 4024157.727 2659608.271 4996503.809 4850476.28 4102305.55 2752360.035 4020922.695 2518722.723 2109073.305 2504219.304 0 0 3562549.483 3065322.716 2340920.282 1894709.759 2573945.548 2673802.696 1932039.14 2554957.75 1880014.704 2339362.436 1770867.425 2006983.624 2080789.186 2248607.25 2080888.223 3101654.799 1730628.843 2437626.084 2202269.001 3351665.837 293332.2785 0 0 0 0 1512200.874 0 0 1741146.357 3146225.827 2459959.76 3004995.118 1689861.276 3378067.804 3117612.673 5121416.289 3048065.552 2114311.694 4492288.803 2963239.455 3088500.073 3343634.156 3959913.156 3536122.73 2965970.915 0 0 4135951.446 2050929.322 3994040.043 3241581.391 2583321.761 3481464.583 1622083.205 1941734.053 2155953.859 2234705.831 1752398.5 2749562.236 3212944.495 2562785.869 2539905.19 2550719.848 1771746.58 1668457.218 824614.5341 1688692.429 0 1994721.881 - - - - - 239.1489 164.9 4 239.1489_24.3 0 29360482.12 0 0 33849995.06 27652183.21 6111736.734 7517165.713 9981609.138 13116008.73 7618696.9 5422645.257 13020642.91 7723338.983 6671671.628 22720757.88 8381823.472 6786245.642 16001147.58 16956737.34 5379074.123 7856780.861 0 50168015.61 30186163.88 31735299.38 12967546.36 15033257.56 8100059.202 4833634.884 16427499.7 30496861.21 0 29518436.67 10527765.95 52742922.5 11729363.75 9068003.803 9301127.897 12894107.76 7548741.558 18361162.7 40834470.89 8441043.62 41510014.22 43959182.52 0 0 15350393.21 15632793.71 6153559.36 4401345.675 9301491.961 9623232.651 9625861.282 89862862.04 7478895.661 8985357.33 9092413.884 9749416.802 8312598.076 8952119.086 11651598.88 6504722.899 10646174.14 8560847.555 23311500.96 12099689.08 13973564.07 11984295.93 17313968.61 11420214.92 10840255.94 9490650.169 15007098.99 13668442.99 11743719.97 15205686.21 8746572.04 12986341.19 32201428.84 12784897.51 12143851.79 23858560.63 11363828.22 89757877.88 12444459.55 14868325.61 6470819.279 13278774.09 5688324.543 14135296.21 14016596.23 10970086.84 6081998.858 5871774.454 14150587.71 8204686.904 0 0 7666820.36 8630465.01 13528764.58 10284666.87 39607160.8 8750711.631 12760060.48 14710870.38 13180752.49 10306604.88 11840148.2 3662388.441 16575244.06 12954693.72 8388346.636 12892843.18 8650618.726 15740473.69 17015766.46 14362935.36 8354350.534 9031010.804 14152771.54 62291876.25 7940960.855 16199695.84 17230208.57 13308611.74 13043278.58 8615011.508 17188898.63 95361167.67 11949272.17 37511907.51 17055190.01 9099917.926 10313796.09 31508823.71 15787134.5 12409242.07 11463705.59 11203546.11 0 0 8088029.883 8523521.06 5839647.005 5436022.307 7435766.849 7985315.631 9360127.32 6976101.362 6926509.579 8668519.904 8139339.129 7066276.087 9520145.22 10181798.64 18114641.4 93741474.74 45266977.08 15990798.15 28507783.41 11901594.87 17053724.18 14286574.84 12433260.59 7637831.646 7406334.218 20038122.75 11978884.76 10923331.43 9270126.531 68012968.67 19697336.37 22485544.41 11925089.32 31123010.31 10071756.85 8968792.737 7954920.206 8607449.485 9960790.699 36995085.99 9839744.204 7717650.408 8157400.735 5635448.206 5252413.545 13854971.58 5405634.569 C11079 Pirimicarb M+H Unique NA 239.1489 24.3 2 239.1643_11.4 4664479.09 3363985.107 196282.1339 247067.9724 165706.81 189288.3729 203401.1011 208853.3249 194446.3625 210038.776 182666.7243 703067.0012 201985.7716 193724.925 220579.8756 197019.8482 168818.4314 199697.7557 185994.9523 178072.1622 194166.1513 197105.4891 134029.4222 169507.3153 216513.4326 188564.4314 159117.715 201401.8104 201046.2252 197646.3794 193998.1247 189018.4286 290606.1318 157758.9787 178495.3587 180303.084 189235.7864 180969.1804 184365.5204 173425.5142 181601.471 183040.3393 185202.6482 190217.9028 207253.9424 183859.187 178369.151 248190.8205 3180725.73 4393000.494 271995.0874 327718.8409 294190.0377 240297.2251 261942.6738 260477.0441 214430.3064 296285.862 297826.9222 322988.216 257397.7743 326531.6896 287132.4733 426480.4494 334165.0685 310027.7859 255847.2853 247286.8144 239518.8011 232324.4095 215984.0845 237734.3464 258803.1036 242091.5471 247227.6104 211049.0958 263318.4012 240586.6672 246796.9555 207049.9701 209773.7962 249232.2165 243854.7322 263565.3041 245232.6523 230323.7503 241452.8009 216873.8998 188912.4725 272381.8874 220063.9032 271163.1605 215489.8401 232812.5142 165003.2353 194585.9772 4581781.243 5136406.18 294272.262 239872.3002 286616.2033 304966.6681 235173.0815 223249.1667 157734.7219 265568.4684 301927.6937 253028.2318 289882.7716 326791.2318 293501.076 285505.8209 316177.0792 337645.518 308211.2921 276309.8981 291448.9689 260050.4132 249952.2655 227113.2474 310089.0987 268888.3301 244266.8065 287695.2367 269060.7497 316792.774 274300.4256 367482.2653 223482.4034 292791.3341 299204.7175 175083.8988 260592.1243 269793.0629 237120.4829 172673.1589 273818.2776 251986.8172 256640.8933 238330.5552 181692.9001 243521.9536 328431.4128 231228.7473 4242933.597 2850627.935 225887.8064 172390.0936 205468.7624 187252.7566 170674.9076 219561.7029 200986.7976 214017.3042 205021.9924 227791.2863 219221.0621 201539.9822 150116.0696 212870.4233 198271.9423 206637.3256 193202.4151 190010.406 209691.6804 165958.1461 196122.5392 222557.2872 216580.9538 189830.6709 197256.8672 181033.9235 160611.7413 163658.6785 151330.2798 177516.2516 209340.4838 181302.9555 203312.2269 185592.6323 191121.6251 184149.9018 1473180.085 198348.9716 196798.1148 200961.977 189622.4065 191801.7654 126916.5527 2809015.56 4788714.516 - - - - - 239.1643 11.4 4 239.1644_250.5 539039.8858 897573.0538 1159319.825 402044.326 363631.311 777630.2627 429457.0112 504384.5188 635923.4802 634376.078 427647.3472 468026.463 497540.4059 731180.0161 688982.3217 919412.388 553470.8991 671098.7697 544643.1438 638243.0018 524952.8035 348899.2142 361091.0811 641652.4053 644134.9778 583895.2815 481228.6993 621908.8649 465458.4829 432687.5475 427197.0161 510405.9003 465897.5989 484425.8778 646265.2798 488942.4172 227841.5228 613496.9326 393212.8322 430278.3047 264101.8055 629709.4282 461441.7363 551589.0557 559071.1377 381883.2373 444005.3522 434434.5217 740427.908 652832.1669 318502.5757 794161.86 849340.4851 687112.6268 985938.9656 511732.3747 608491.4183 759601.6267 519197.1564 943931.2844 957756.3509 305447.1904 571356.0528 580555.734 735360.7767 383867.0836 720867.295 544742.6022 458873.7406 577022.3777 453097.3309 308425.8655 389406.5982 808886.4589 344438.7921 543749.4064 560961.8604 414075.3191 415279.8655 597532.8135 415910.5722 644658.8285 370006.7414 451911.6388 536066.8879 587851.1312 582946.2766 781520.0528 250141.7549 475731.004 330690.6633 163283.6508 374564.9201 483220.722 625590.1384 295256.7462 534150.4397 658505.9991 753852.134 612955.7365 671293.5011 541191.6014 697886.6408 295082.275 641492.7667 496749.1264 601814.3242 666292.0856 317908.8588 614143.4314 572661.0335 566423.5889 881903.7301 363628.6808 329551.5431 527484.9708 421453.8695 524289.0698 619437.9702 664356.3807 302620.4541 361367.4999 396378.1884 219198.4329 640651.9863 732413.598 354796.3937 568973.6053 709621.3158 744611.7352 459181.4052 367373.4083 582408.941 698251.0959 463114.7919 424694.9864 165492.9512 252224.3028 541037.6337 927040.4239 468076.8385 463256.2862 393026.7605 573881.4709 658077.2283 367215.5835 400942.8277 972999.8822 356609.2898 564268.9591 530319.9321 598819.4577 503593.7224 575148.6129 908624.1667 546147.4439 677057.9836 889069.5937 359892.3886 267294.7193 493707.1316 341922.0348 934825.0805 409819.2954 371052.544 493557.954 221761.4121 507198.188 344556.4489 595116.5984 547833.6276 701740.9353 449523.9616 545616.9904 598319.5539 358896.9451 494906.1074 269555.7925 781183.5947 726511.5687 575371.1892 483153.2088 417799.5068 586492.8599 509961.1488 474234.6858 349984.7701 717546.626 419177.0196 552493.049 657959.6721 - - - - - 239.1644 250.5 4 239.2007_10.3 431675.4423 292004.6856 219972.1096 218109.7944 182056.3293 184818.9652 169998.8327 180785.6781 160679.4756 170018.43 204893.4663 198804.4853 185939.1786 235597.4585 187747.8896 183012.848 197648.2476 175865.0391 166728.3975 168401.0804 192740.8655 171952.2175 138060.2138 150312.8183 218374.9337 176070.2338 192297.91 167935.0693 138140.0438 144486.0946 161119.5491 182282.5622 139832.6122 167372.8012 146367.1424 170362.2465 194196.8259 144535.9523 165686.2849 146853.9036 172426.5862 191196.7174 171255.6505 158980.5669 161575.1852 196443.8812 138695.1071 156543.0147 153395.6387 59029.48061 171868.1331 188178.9552 207606.9608 140418.1406 199612.2908 200960.0669 164218.8053 206524.7841 148419.4035 187854.9615 210276.1414 236976.11 175052.8153 359930.775 275463.547 215593.782 247993.1514 222397.6496 200884.4056 183609.1372 172590.2121 181727.6505 179033.982 151937.4978 162067.9518 155979.5703 196352.5752 185762.8162 189408.6871 165876.1335 143939.6884 159637.0572 186892.3988 127878.4545 183321.2474 0 125246.0057 174617.3703 174317.2366 158168.0975 170610.7739 198808.8994 198124.8081 160244.5454 175090.803 152446.7205 148576.0632 185131.842 186209.4371 178694.4545 213938.0319 149247.9244 167454.7229 209388.5082 169750.415 206713.5856 211715.6992 111042.2038 250332.1494 220961.0509 208914.3664 140487.905 166346.4578 106155.3099 222019.1665 161426.8216 144441.8502 140138.101 183807.6434 186662.856 192401.05 198273.529 173607.3766 179245.2714 167215.1652 200115.8022 203754.758 155407.2095 209574.1862 100645.4831 106918.3301 178222.7994 179620.3574 188348.049 98840.09685 142900.4747 200737.4917 136923.5519 86359.05856 174679.1693 237323.9184 196911.2001 265797.7117 199593.583 183665.8982 212213.1681 210532.7949 197364.2644 186762.5083 182587.6043 182870.2045 180311.5751 218848.2519 175997.1416 198558.4095 157379.5273 156183.9657 141569.4997 135396.2087 151335.4959 191558.9203 180141.59 0 138092.951 121056.5519 137017.0872 195357.3782 206580.6422 189719.1861 133876.9672 149036.0937 225067.2263 113028.6531 103417.7683 152055.8076 152249.5197 145142.3733 168423.5987 170810.1182 147956.6885 149566.2346 172530.1546 140335.6914 163911.2035 180469.8737 166225.4793 199386.7325 219597.2486 170969.4792 196624.1211 329707.5537 C09632;C09652;C09653;C09722;C16773;C16774;C16920;C17427 Centarol;Daucol;Debneyol;Seiricardine A;Bisabolol oxide A;Bisabolol oxide B;Bornyl isovalerate;Bornyval;Hysterol;Kanokonol M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=VLIUMVVQGMLOJG-UHFFFAOYNA-N;NA;NA;InChIKey=WJHRAVIQWFQMKF-UHFFFAOYSA-N;InChIKey=RKBAYVATPNYHLW-UHFFFAOYNA-N;NA;NA 239.2007 10.3 3;3;3;3;3;3;3;3 239.237_239.3 3228126.432 4479491.899 3503758.964 5262626.171 3190089.076 3744157.998 1746316.435 6479646.848 3274921.103 3380104.118 2196621.522 3979972.512 3245636.811 3848020.329 1609282.005 1618791.282 2075554.298 2791481.665 2774977.236 3654210.225 4841329.39 4503942.433 2349832.147 4379318.885 3188735.893 6488777.144 6488535.906 1732688.613 3175194.817 2618488.775 1797975.864 5535283.601 5164967.032 2889271.048 3926456.175 2705621.688 3512620.273 4795782.657 3301511.53 4125135.286 2917020.917 1629110.018 894629.5749 2008516.885 4062258.791 3165444.552 2733160.818 4050358.258 4390797.314 7665498.873 7161097.095 5711430.671 2948304.74 4361592.111 3412702.785 3294699.562 3001992.308 2045146.812 3483409.315 4676647.629 4541279.216 3217771.093 4900472.864 5396189.505 4810537.396 2725384.131 4420246.041 2301839.225 4391510.535 4795847.937 3594878.52 2026072.459 4294906.627 4048219.78 3629017.442 3663986.15 4317901.208 2148906.895 0 2713889.202 1455111.989 1733192.273 1506808.653 2849081.05 2357751.302 2955446.564 2551555.299 1123381.195 3332759.985 4476394.628 2313060.95 4419112.897 3817391.502 2891634.812 3358940.739 2526801.237 3356210.512 4947912.153 6514686.968 6182402.195 5592773.128 2684768.067 4215171.583 3271725.414 3174894.977 2762601.442 1767821.669 4948675.394 3530875.846 3024488.821 2176673.871 2133522.993 2389502.374 1500846.514 1677583.373 1691530.334 800691.0266 3365386.675 2630068.478 3162565.406 4119195.481 5054601.374 2384846.077 3702576.661 2894965.337 2492847.729 3862351.643 2202166.357 4998791.037 1901276.82 2872124.703 2284668.025 4163604.057 4049141.845 3287128.195 3522464.821 5565734.666 3831620.307 4389773.165 5625710.217 3919295.222 2566709.886 2061154.892 1817259.541 3547116.092 2635332.677 2117496.55 6008667.663 5859420.407 2959221.123 3716870.123 2667301.39 3852389.025 4093696.187 529448.9459 4512228.719 3363775.133 2899390.859 5073235.343 1826791.795 3571054.395 5453681.905 3716239.769 4832602.248 3520932.299 4357030.314 3357335.302 2588505.815 3314559.563 4329980.916 2597850.834 1701637.865 1887780.098 3971768.897 3260200.286 1391719.871 3156601.678 6399754.697 2519868.98 3661784.999 7022418.31 2036375.928 2303331.228 2668853.962 934651.0194 1237166.614 2674275.184 3276401.635 3746114.327 3472487.409 6048446.308 C06123;C16873 Hexadecenal;2-trans-Hexadecenal;Bombykol M+H;M+H Multiple NA;NA 239.237 239.3 3;3 239.237_26.7 9326534.301 3548737.229 2509194.287 2848770.86 4360422.872 4145254.287 4706846.921 6760754.467 5313171.279 6235032.155 5028508.592 5082099.972 4322240.716 4798607.923 5962846.558 4643610.602 6101323.482 5257197.814 4362396.284 6306687.973 5011847.112 5411861.083 6697658.94 4978697.009 3572927.987 3443059.159 5252588.426 4733542.191 5650858.391 3871619.093 4707508.611 6005511.011 7200232.875 5798096.154 5213350.48 2373411.929 5364821.895 3759838.313 6033814.16 5455623.301 5130302.22 4261400.474 4665510.221 3355921.244 2482726.673 3017133.744 1614110.008 2235138.176 3527493.471 3413315.717 2128999.313 2363284.624 3602560.649 3568667.778 2771598.657 5295344.742 4808025.588 5341164.023 4969398.918 4651637.941 5117890.266 3743879.724 4444578.097 7406278.988 4502576.224 5525379.725 5425279.806 7210177.945 5241478.338 6516776.116 5636836.04 5863685.312 4520153.216 3650484.737 5935539.756 6276456.437 4973424.427 5588348.664 4606387.258 4525747.505 5638081.221 5322647.392 4308612.914 5109894.48 5715041.37 5355568.759 6175796.416 5352123.887 4769542.859 6499031.306 5951356.784 5285331.599 4070461.769 3707051.099 496326.2961 1100993.453 3261329.576 3970291.748 1110463.116 1486072.016 3652924.945 3850727.303 5963214.683 4722572.204 7017595.087 6867385.748 4996838.725 4267816.522 4328959.797 6002708.236 4934633.14 4657456.783 4401909.366 4808957.382 4730179.828 5392642.602 5259089.053 5298941.79 4919968.273 6026986.889 4283479.276 3570743.288 6071931.233 5811111.751 6571416.858 5057004.55 5520584.646 5644479.727 4596255.319 5503838.8 5500581.903 5439119.624 4587092.504 4811574.883 6406441.512 5497268.895 5725377.053 6014411.312 5562322.316 4956348.672 3613610.81 3173099.159 570886.8001 563153.7918 3745883.491 2998353.961 2091090.531 1891740.994 3724702.751 3847472.925 4594076.456 6587031.277 6410454.639 5578971.373 5606568.806 6256070.999 3109875.238 3179256.794 4558486.668 5234369.965 5593726.16 4709972.941 5775980.908 5980760.996 4690030.51 5642910.93 4900785.279 3974723.484 3963553.648 5695841.636 5452131.504 4213295.34 5195214.186 4012637.176 4294344.354 5019988.389 4965129.444 5614346.157 6367564.73 5685010.583 5449745.353 4894546.584 5495104.053 5622733.104 5329694.389 2956758.011 3590405.354 1547784.598 1554900.481 3537869.24 7849958.627 C06123;C16873 Hexadecenal;2-trans-Hexadecenal;Bombykol M+H;M+H Multiple NA;NA 239.237 26.7 3;3 239.8316_51.6 2617147.556 7214644.305 3981333.776 4469999.439 2166927.687 2165553.3 4003729.738 2294830.769 1869278.144 2624050.613 2263131.239 1851353.608 1734265.416 1867660.119 1801058.8 2275431.665 2169900.24 1757445.345 2207897.884 1750483.6 3607787.941 2261743.811 1571584.734 2201514.408 2260064.136 1731392.451 2086634.66 1962601.915 2164832.465 8047332.707 1713556.242 2189911.106 1919663.353 1903868.421 2122303.226 6390902.61 1668678.363 2057056.435 1940326.289 2080480.595 2233675.129 1868571.24 2073915.132 1921342.435 1811196.721 1480156.71 4877207.24 4974777.77 1783890.073 6914643.618 5451697.113 4042586.365 1005493.832 1011075.578 5120275.479 1687019.114 2044179.661 1986553.065 2172437.06 1693304.415 1802416.841 2032632.817 4372131.259 1960722.317 2118106.767 2309556.942 1664863.797 4247245.766 2143399.176 2043943.512 1945752.646 2252153.154 926168.2074 1646098.619 5863769.652 2466641.425 2115918.72 1159423.88 1785116.588 3489890.399 2198891.98 1917713.615 1221769.899 2038272.377 2126821.601 1785662.71 4132973.194 2096228.958 1962022.026 1794278.371 1845214.521 2039550.962 1451364.594 1712413.81 6242383.296 2824770.138 6456879.127 4308816.904 6869963.195 8330563.461 757070.943 1205943.233 1684887.02 2850638.393 2475802.676 1801303.134 1700838.267 2052006.475 5297238.325 2216574.647 1977218.242 5454058.132 1943064.682 1595288.341 5705709.27 1782315.492 2037376.897 4798676.989 1802309.654 1694433.887 1466830.395 2180985.885 1398740.942 1509179.009 3479523.905 2024117.924 1655883.115 2087471.917 1735344.56 1616837.891 1945491.135 1606845.899 3421656.248 5267202.061 1531738.602 1943333.635 2756487.472 1896212.371 1714548.236 1829894.409 1686175.021 1545122.46 2961748.256 2768743.448 4073598.937 2961961.99 6821665.031 3580552.252 1684624.325 1280301.738 1680431.672 861531.6906 2007304.205 3253816.229 1517291.039 1639243.947 3100949.707 2130278.043 2897630.697 1632694.219 1681672.397 1722915.83 1432479.366 1304194.871 7464556.577 3160712.737 4285919.656 883244.5225 877944.0687 4804955.978 1853416.477 2842221.374 3237888.668 2002847.356 2440582.383 3946540.314 3522427.619 2955953.339 2833227.701 1733079.077 2507538.532 1312716.688 2871222.468 2628033.125 1667377.994 2407265.915 2657181.208 2525363.169 6637176.972 2311408.779 3572554.413 - - - - - 239.8316 51.6 4 239.9589_69.8 0 1223512.586 463714.9575 621580.1559 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 391008.4289 471349.6014 1025840.304 1152253.358 506372.6871 443232.2828 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342901.9272 373042.4862 1031813.271 1731999.988 586424.458 690182.4756 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 428544.6342 472020.059 1403084.855 724624.1118 503487.7779 521065.8646 0 0 0 0 4592077.92 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 518946.2062 441598.1885 753282.0396 0 - - - - - 239.9589 69.8 4 239.9666_271.5 941080.753 1120845.401 560135.3003 950757.673 2496697.932 1594133.451 2776931.032 1683485.608 1477081.343 1599428.312 1579742.149 1792247.591 1012946.476 1343283.483 1700324.795 1224139.078 1871418.951 821421.5014 1720262.708 1351957.569 1713883.869 1632987.716 655220.2784 1144920.432 1729745.945 1344840.506 1624610.963 1562182.895 955069.3704 1651232.802 684045.251 1174880.072 1007395.894 1387473.087 1537540.057 1548880.866 1411712.105 1048274.743 1337759.57 1127064.792 990074.014 834227.9768 886143.3037 838251.2316 516260.336 247520.8714 503062.146 364511.8867 313976.7342 287385.3245 378358.304 278843.1404 1638685.61 1388940.81 2208907.229 874891.5292 1543629.913 2070734.318 820749.4397 1395850.737 1351636.968 1696462.858 1963132.341 926279.4144 1217819.265 1037954.097 1668000.794 613544.3995 1404036.194 1567305.327 1467110.402 1512565.028 691649.0431 1286015.121 1350147.549 1699408.001 1305349.733 1183732.08 1464526.138 1554501.207 1346124.165 1426200.457 1635010.407 1153545.708 616686.3411 1289432.483 1394668.969 1492676.645 1553379.503 1848400.687 923748.3788 1336744.243 1674145.502 1575509.828 469814.9785 484959.1955 562647.7784 413834.3684 257778.4834 719845.9736 1451902.571 1854302.623 2092502.301 1619297.049 1817928.469 647400.114 2067599.162 1905558.331 1801223.427 838551.1505 1679113.711 1471460.065 1676041.225 1888942.902 1040495.894 1474608.563 1222559.893 1520119.762 1649624.247 1387859.641 991314.5147 992115.4414 1704635.348 1679131.314 1135777.366 1259440.927 1503062.663 1578380.177 1133792.252 508326.9153 1305978.689 1241258.851 1415884.874 877458.1048 1251459.665 1246989.358 1145307.673 1229075.324 852526.9612 1326000.256 1152434.401 1103591.475 298674.1523 545320.367 458677.4617 522430.8168 682654.8766 495735.1294 1226162.064 1146219.381 1248414.562 1489768.905 687093.3626 1560321.509 1463061.277 1563689.634 1608806.16 1157287.01 1439268.734 1525035.799 1136872.001 1193639.462 1680788.806 1746001.187 858369.1294 1143772.533 753489.0018 981896.2535 725455.5448 1888987.305 1415574.615 1953781.384 1338764.13 1147563.303 1193019.246 1325398.736 1737321.786 1774226.426 1866456.904 1466941.062 2152857.574 1581878.525 1404457.775 739287.7284 1194793.772 1265939.814 1457421.439 555118.424 649497.5845 441440.932 691442.109 - - - - - 239.9666 271.5 4 240.0049_101.6 1061170.928 0 0 0 2735078.598 2828178.417 997313.0741 1326527.635 1344305.269 1617644.07 1313051.288 575033.3247 440002.0299 1653237.476 657659.9176 1825752.331 1544927.864 1370881.202 1547815.261 1146726.123 1207720.689 2041152.509 1076875.835 1254579.195 2433144.396 2295630.956 657007.4369 835399.0029 1429811.807 722813.3086 880226.6435 801345.7328 534258.6482 708242.846 1566815.886 968030.1242 863768.2168 1104604.184 564672.9738 1225678.265 1110115.093 1853636.075 1937855.405 1388463.224 1225057.126 2410820.875 0 0 0 0 0 0 1309758.635 1715111.726 1245527.611 950791.2825 1083758.69 1312387.29 1423454.93 361772.1869 455263.4087 1292769.724 1560786.677 1549356.149 1057307.694 935038.8692 929659.5679 1346241.413 798663.7736 1077749.673 579175.4479 2278773.593 1404104.767 1258624.043 1613783.334 1396052.406 454607.3428 410909.3032 1069422.833 0 1086236.077 1355031.33 0 279451.1642 918740.4256 2796771.663 1094066.903 567381.8763 1171331.412 1360192.512 1069829.306 1275031.79 1724187.345 2211359.588 593937.2968 0 0 0 0 0 1049640.29 1532557.923 1271319.495 748835.148 0 1127138.602 811809.3434 2054833.492 1301788.448 702935.8124 382201.7301 1062117.118 1776787.964 0 259521.2304 1440138.535 775562.9491 801868.9812 1154062.543 926102.6772 1438078.374 1307218.082 1837244.652 1030525.866 824532.8665 1453604.25 616963.7336 2234419.113 1641588.74 462344.4079 1687469.819 731700.8378 732553.036 916997.8953 962269.0243 727253.7721 742796.0327 1128737.206 1863357.822 2733747.354 1153601.92 1785267.348 304907.9831 290160.3429 0 0 0 0 831976.2401 1163264.193 1706763.057 542301.5533 439696.8772 1417445.987 1938748.193 490458.7233 0 936080.8419 927069.1987 668967.6839 2369719.22 3130476.957 1362696.722 863179.2662 0 1077032.973 1429162.069 1148140.529 1132751.344 1346223.915 1653011.91 440980.0786 671388.3582 433312.0822 1435804.911 1267270.764 803389.2918 780736.1059 2062312.704 1326965.784 937575.4923 488986.053 1356215.654 1550822.219 1969691.853 1033169.379 1048273.261 0 0 0 1739948.253 C03572;C03585;C04522;C07089;C16266 2-Chloro-ciscis-muconate;3-Chloro-ciscis-muconate;(2E4Z)-3-Chlorohexa-24-dienedioate;2-Chloro-25-dihydro-5-oxofuran-2-acetate;5-Chloro-25-dihydro-2-oxofuran-5-acetate;2-Chloro-5-oxo-25-dihydrofuran-2-acetate;(2R)-2-Chloro-25-dihydro-5-oxofuran-2-acetate;()-4-Chloromuconolactone;5-Chloro-2-hydroxymuconic semialdehyde;3-Chloro-2-hydroxymuconic semialdehyde M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple NA;NA;NA;NA;NA 240.0049 101.6 4;4;4;4;4 240.0176_108.9 0 0 0 0 1334322.867 963275.1547 0 0 1017638.101 1378790.884 1984661.815 1636057.1 1383395.493 1184838.316 0 1350482.061 0 0 1092498.904 0 1208220.313 2426697.521 735358.1616 0 1083472.12 1758368.019 0 1391519.873 0 0 1508132.541 0 0 1549084.915 0 1509501.624 670370.412 1128311.336 0 1801336.251 0 704029.954 228858.4818 1066573.833 1650833.453 907216.6425 0 0 0 0 0 0 506768.1241 0 0 0 0 0 0 1447204.292 0 0 0 0 0 0 0 0 1303207.299 956159.6207 0 0 0 0 0 1941574.803 0 482591.7787 1162129.072 0 0 0 1645416.793 423403.9138 2401349.068 698604.3531 1519769.093 1146229.055 1346604.49 982438.3066 1244482.546 1764386.39 1060857.267 1080202.034 0 0 0 0 0 0 400859.9453 1642071.341 509109.8138 850941.6664 477748.5141 0 883295.6597 1707346.08 1556642.234 992894.175 2261916.359 856250.5643 1889589.621 533400.8235 0 1092767.2 1074970.207 1354852.334 811236.0949 1041140.787 0 154748.7752 1326652.688 942308.0606 1700406.579 1809694.742 1188433.429 1201352.81 2384090.997 2654425.861 1239122.604 1388049.023 1315841.131 0 1620949.334 1347093.523 915085.9072 1523398.775 913858.1943 1267067.354 1273176.52 1173564.072 0 0 0 0 0 0 0 0 899101.8405 0 624126.1991 0 378892.4337 1309850.246 0 1728286.959 787771.3835 1127119.027 1287656.938 2457644.501 1211018.578 1677783.754 0 1817270.851 1425955.547 543683.4471 0 2247305.595 1256293.838 1317736.05 715298.7008 1464103.739 984098.7673 2093354.051 2040134.352 0 1687431.049 1270197.22 1296156.824 1337994.772 1464450.981 1312310.785 675313.0036 976056.0194 714386.356 0 0 0 0 - - - - - 240.0176 108.9 4 240.0656_11.6 256865.4143 0 83650.00339 155714.1588 0 54246.73913 0 0 0 0 0 0 178037.5204 0 841929.2669 652184.4738 562032.8 211300.9172 0 0 0 0 319904.0053 0 280642.9419 0 0 780865.6384 213915.2968 0 282897.2064 0 0 235573.2487 0 0 0 0 0 0 0 254771.3586 425336.9455 651041.2734 166420.2608 161814.3779 0 0 0 0 0 0 0 0 547516.2759 495584.8785 381681.5726 448374.2667 0 549996.5485 0 0 0 2328225.263 0 0 556241.3239 0 0 0 547903.9333 0 282639.6929 0 427928.5525 0 1590184.312 887328.3257 944832.069 941780.415 1118831.462 1125013.772 956823.7279 575333.9115 0 402064.8206 493506.9612 558073.9698 0 340115.8776 329585.7423 331760.1146 0 705024.6121 710023.7394 272891.3028 0 84549.93761 84726.539 93252.46147 70228.63551 79984.70259 120065.9926 105431.6244 0 0 0 0 145325.0748 178101.9353 195818.8005 1113295.289 136689.0887 186042.9326 28168320.91 165584.8215 117868.3757 0 0 73193.30898 81375.83987 80198.4081 0 0 0 0 0 179593.5927 116730.4563 90894.92216 134115.5248 130862.67 0 0 0 76462.30767 0 0 99912.56355 0 123029.9526 71907.86495 135468.5769 150697.5031 147733.9891 301828.9365 289920.1128 140816.7903 223082.9493 0 0 0 130249.4451 0 0 793069.0543 0 767165.4845 0 0 449977.8001 0 0 0 0 0 0 0 1806151.165 314952.3191 164869.4954 325972.1359 129182.8644 0 0 0 0 0 0 158965.1684 0 0 438114.5081 328520.7744 384695.5452 566441.1334 174280.9038 2357599.027 0 0 55625.78687 C08477;C10583 Dianthalexin;7-Hydroxy-2-phenyl-4H-31-benzoxazin-4-one;Crinasiadine M+H;M+H Multiple NA;NA 240.0656 11.6 3;3 240.0899_88.9 210635.8182 214585.638 669929.9368 0 393037.8018 442969.1815 53545.23177 116029.9447 547679.0285 245303.0916 0 650893.3541 404632.4704 356290.7838 109127.5813 186210.9136 480708.7615 208574.8181 170520.6219 163235.9599 372258.9884 219666.1906 322581.7262 339807.3854 399951.5018 382164.1802 622659.382 85394.09155 207662.0607 550653.4595 264296.573 215590.6589 326522.1176 363764.4625 190598.7043 457496.3023 364965.2347 396568.283 154758.046 333787.3617 0 318911.6151 183397.8876 354211.1515 437296.8855 415840.5753 194724.0717 1400543.341 1321577.475 126375.9965 0 0 159794.4614 122996.2402 0 0 139352.0761 0 110073.4914 320071.3725 474884.7726 174409.016 646984.4054 238519.3307 268998.8212 791685.8445 240971.2604 597339.255 455697.2664 371808.6307 416936.0878 0 201408.8354 85034.38042 816261.3634 319904.9549 189333.9171 917414.7067 0 514365.5951 228397.4103 0 138910.0091 481515.7774 163809.689 0 240567.4245 83746.73182 0 107356.193 0 158481.7538 412003.3142 383787.4894 0 0 0 0 0 0 46692.38404 39224.57003 335544.0968 195714.1794 680990.9367 0 382269.8675 0 0 1452879.532 131282.4247 74760.06265 264281.2229 201360.5181 0 269139.4684 537005.7787 947565.0793 288416.9443 120108.284 28417.18904 92037.3779 0 97149.71451 675630.0837 629651.9159 0 439338.8482 634615.7882 615079.8201 373761.3362 468637.9591 939144.8637 0 927481.9057 0 350502.6106 116864.3679 104637.4802 0 356112.5667 418578.4895 0 0 0 151160.7536 0 85398.46583 121174.3103 99670.22044 121583.5789 0 170157.986 128012.7683 370092.5021 222625.3418 362699.0829 451471.5339 238732.3336 421516.9226 414306.1002 263922.639 376328.4258 0 0 574922.6747 0 0 124389.6921 374012.0357 0 297371.0746 0 332310.7169 349826.3622 484764.3075 277493.2151 0 264117.129 293369.3375 759652.5137 311396.0437 178079.0818 493325.7162 423760.2041 272646.0061 359544.2169 378163.8379 0 0 170455.8426 C08328;C08340;C19769 Cardiospermin;Sarmentosin;2-Butenenitrile4-(beta-D-glucopyranosyloxy)-2-(hydroxymethyl)- (E)-;16-Anhydro-N-acetyl-beta-muramate M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple NA;InChIKey=FWAYDNJCBHNWQD-BHQIHCQQNA-N;NA 240.0899 88.9 4;4;4 240.1078_12 0 0 0 0 0 1636033.438 18150.25392 0 0 117069.3157 0 65855.89667 43454.3295 74274.10313 89576.04228 0 0 53578.3945 0 0 0 0 23744.32102 0 0 0 45709.15189 125342.7676 91368.44917 0 0 0 0 0 0 0 75297.27587 0 0 0 0 329025.4729 0 0 10755.22019 34175.77534 0 1002887.531 0 0 0 102252.5321 88558.08516 72569.17701 127033.8872 191473.1986 148602.8729 111485.8531 72010.08754 121721.7645 0 94600.20744 0 57046.02223 0 71417.61959 1665086.557 89887.043 0 0 0 0 84584.81027 70441.60823 75547.89694 700545.9531 136574.8773 144631.7615 108285.3826 111844.6717 97666.70039 0 200627.8638 0 0 0 0 78063.02692 0 72542.2888 0 91859.77274 71852.62149 151433.3986 85808.37866 79064.69026 817461.7919 1626566.662 61687.30379 64505.23355 57627.27904 69526.507 51904.11523 0 71426.76508 70061.75287 0 0 91312.75701 179435.8355 97845.55157 81632.50035 0 88601.21525 0 65043.48473 92021.40932 91921.33246 0 0 37442.40894 60676.46747 0 70716.30958 0 0 86662.78972 127246.6583 109460.0263 1685070.147 0 0 72751.65638 53702.34301 64911.85212 64139.78775 85916.72129 0 75377.54678 62441.03576 92466.34559 110347.0438 90787.57893 46539.18449 716651.0862 130153.5463 89571.74315 94499.00435 77274.86599 109167.0001 81500.02382 91940.20227 105506.6024 93956.09 91874.2851 137579.9612 121849.1223 0 152175.3911 140060.1186 0 0 0 0 134403.9693 161080.2883 0 90690.62542 120095.0036 181466.5514 137182.1786 145257.1273 103506.8615 78847.19004 0 102035.9777 102548.1181 0 110551.8306 0 0 101911.7419 133525.7701 154029.8103 140390.6543 102015.4617 91633.222 64500.8017 0 2280190.891 0 C00268;C02953;C04244;C20263 Dihydrobiopterin;67-Dihydrobiopterin;Quinoid-dihydrobiopterin;(6R)-6-(L-erythro-12-Dihydroxypropyl)-78-dihydro-6H-pterin;78-Dihydrobiopterin;L-erythro-78-Dihydrobiopterin;6-Lactoyl-5678-tetrahydropterin;L-threo-78-Dihydrobiopterin M+H;M+H;M+H;M+H Multiple InChIKey=ZHQJVZLJDXWFFX-RPDRRWSUSA-N;InChIKey=FEMXZDUTFRTWPE-UHFFFAOYSA-N;InChIKey=HKCYZTKHPLJZDR-UHFFFAOYSA-N;NA 240.1078 12 3;3;3;3 240.1319_93.7 0 0 98941.65142 101669.4249 302407.1635 0 0 0 595823.8 615223.5393 0 791199.7185 0 0 578176.1628 0 1153961.269 0 0 0 0 796267.2402 756122.8865 706427.5233 272438.918 0 1204039.714 479659.2061 0 550985.501 293591.3297 308499.2162 0 0 192503.2544 601028.3948 307919.3647 539412.0457 60991.79785 336651.1007 753579.1446 388244.1942 352736.1808 429863.462 478273.266 527345.8116 102397.5662 267416.8338 0 0 0 0 0 123507.9229 424591.5763 559885.2731 377951.7279 187958.3213 0 503380.0337 3387.348637 196908.2841 737327.1552 346035.9333 0 320670.6026 322082.8317 348152.4506 789298.3573 0 205267.4436 622064.0258 85934.44458 1282.277265 763204.142 587420.9412 483838.961 231714.5336 326457.3571 209745.2255 232722.2598 434635.7183 0 569135.2646 0 0 0 389789.7103 378372.5474 825854.1247 0 318829.5175 78810.95514 300158.5767 265217.4117 147641.4801 0 0 197584.405 439395.2969 131853.4209 208050.4162 327970.1435 193141.9101 298625.1177 0 321510.9927 0 495645.619 1815177.565 879998.3387 338138.9836 579912.7846 203621.3687 258117.6272 200524.6411 381430.2188 0 319008.903 268636.3934 163025.5101 195674.5888 0 0 574388.1492 463816.6795 435597.6827 386210.6702 1514479.64 0 579433.4095 255100.4014 774611.479 0 473203.358 351364.0616 202048.1791 379995.6401 189237.604 240679.8412 194304.8824 183305.5589 281691.6804 91324.65112 63406.81539 75501.7113 720393.8677 99504.64262 160760.8826 102137.2755 0 177556.2011 214568.0288 130968.0069 378506.3293 299369.9961 453044.5842 226282.4471 271512.7481 531605.8426 0 701220.9763 683634.4401 521643.5265 0 812705.4041 0 52720.18387 80982.70003 528155.3941 400813.154 497731.868 274845.7458 327860.5543 281724.8046 2081670.275 354927.1446 271263.8477 459937.6418 314342.658 0 365444.517 324649.767 412586.9276 532950.5768 341763.7004 152370.9228 429232.1779 106006.851 0 0 - - - - - 240.1319 93.7 4 240.1524_18.1 103361.2465 2693208.544 134192.9123 96313.95938 3539949.882 3558136.282 87127.16343 32380.19886 59706.30877 113131.1534 88824.53007 57059.77195 106731.2887 1449229.437 41438.94583 2809058.985 77240.40472 355172.1331 888566.1536 2050539.369 97186.47244 57621.92416 87624.14274 5916253.987 3556296.511 3598718.044 70356.76762 903776.4191 95955.65195 43091.52404 2511902.972 3138637.515 30257.05503 2138970.104 68318.31987 124373.9105 136759.0597 56939.76193 246683.6468 80318.17372 0 547220.8995 4392418.398 59377.28607 4806535.662 4225347.22 167425.9271 79491.31041 735741.1415 1585199.655 399398.9711 408606.5663 1380109.304 1050098.41 372617.3824 9892831.382 433875.0652 404369.3163 399991.7005 419236.4458 384973.8939 412779.9532 948761.9769 293654.3209 367261.5303 414280.4033 2562395.19 429025.4613 419019.5774 427185.4058 2102277.87 396818.5028 1224790.592 1312756.355 420622.8072 413086.9617 1718392.133 1872634.819 417780.8994 415362.0846 3360314.37 742144.5661 392733.2603 1724131.163 404471.4307 8293499.179 405940.2819 1414239.141 449190.2344 408413.6465 406522.3675 416311.0503 830379.751 898217.6613 417282.6342 398960.5776 429449.2195 272132.8765 264675.6653 246838.0047 1409037.197 1631934.111 260728.6268 258935.9042 3888077.074 378660.5174 266962.8991 262565.6552 256356.6324 296419.6693 286580.4192 302884.5231 592414.6893 281335.6458 278134.6619 252978.9012 272544.0164 2138342.255 265871.9253 937773.6555 1441733.063 2113005.935 313248.2982 5477849.877 263497.5088 945502.4191 2318394.387 348029.4019 289575.595 197091.2648 289642.7685 10147955.89 285868.666 3600552.108 264775.711 243348.7941 264243.087 3181774.89 261914.4057 258316.0977 1976531.301 2105852.196 264810.9651 274216.6842 1101100.063 588338.0989 300248.1323 277845.6889 793244.9701 778450.6388 307016.9161 316164.614 299661.9843 304311.7205 301942.8356 297716.9981 308045.461 243719.8395 1665390.203 9938325.19 4431960.249 1242712.183 2989098.072 283368.1839 283308.4547 1599184.45 308844.8956 769774.7567 652460.6859 1826320.818 413698.0836 259496.3587 950255.5252 6665739.134 1835153.6 1616253.615 584979.4485 2987264.521 270330.0679 254384.6132 266828.3349 253629.3068 639880.122 3570580.527 757573.2946 680419.2776 771634.1608 263618.3388 251576.4516 998195.301 248970.433 C11079 Pirimicarb M_[+2] Unique NA 240.1524 18.1 2 240.1603_26 20107406.28 471414.8125 3083205.547 2528068.798 1086760.457 1075280.202 1623044.714 838109.0015 695242.1106 1052804.101 1532820.61 1474357.906 933136.953 1297861.918 1068797.937 1378501.006 19052310.48 3040631.102 2274186.87 1464386.769 1331946.531 1105722.304 1499478.27 696639.9815 1179040.999 1134072.056 495023.6293 1900620.243 1002670.839 1799649.248 1577592.172 2348406.607 721003.492 1251515.895 684989.617 3611295.639 1867719.379 651112.9158 1427135.142 960412.312 1451814.841 1392827.766 848709.2752 1407984.013 1384107.341 1411875.209 2453503.982 2372354.294 338294.6758 792166.3817 5205545.087 4265508.161 1113061.764 950793.0528 1008382.338 1536482.25 1553804.984 1503648.92 1145434.267 968380.2179 2641843.756 2266017.472 1510585.789 16544345.63 2391569.173 2138765.572 2105498.227 2337808.605 1396891.248 1296251.347 2453713.774 1650723.75 1537262.807 1106997.953 1808114.065 2086336.207 2262201.155 2640548.413 2279731.345 1241691.789 1989454.307 1335666.96 2035178.724 1654765.286 2426333.953 743547.9714 2404969.348 2238527.053 2879276.518 2687734.406 1953850.318 2129501.778 1129603.607 1143586.603 1792551.521 3846018.278 596625.6331 495714.3078 1324087.805 3296879.082 823975.1904 754056.072 1101023.972 364870.1559 1663013.964 1709679.136 2305013.965 1625607.551 2490977.978 927600.1281 1332226.548 2636141.578 1519041.054 3396471.197 3247566.818 1909778.295 2197372.833 12638463.17 811452.689 1783427.721 715323.8612 765695.863 866071.6088 766152.8077 1415582.75 24155836.29 2799132.948 306232.9636 1526630.7 249885.8644 961317.0333 706108.0595 2461300.478 1156429.987 1166758.53 2465414.019 2292071.587 1999813.026 2280431.796 1081003.975 1072875.625 2320406.488 2461231.884 2376538.106 100726.3374 0 2566823.213 2115044.041 574908.4917 1215121.076 1249043.567 0 398169.1131 2656955.976 3043436.787 2015693.245 0 0 1316293.209 3376430.975 1485026.661 1795526.382 1096292.778 0 496052.3874 3184886.2 1763419.813 756396.2471 855950.4339 3222583.193 0 1039857.693 2143733.455 740252.8021 2141340.317 864290.1663 1807819.76 3069709.051 1146714.649 1877996.677 13886399.61 1352268.442 1164622.462 1198261.996 2206096.772 1086002.47 1408563.46 2687885.514 2862025.774 0 20811906.21 C07053;C10348;C11770;C20409 Isoetharine;Macrophylline;R-Salbutamol;(-)-Salbutamol;Levalbuterol;68-Dimethyl-67-didehydroergoline M+H;M+H;M+H;M+H Multiple InChIKey=HUYWAWARQUIQLE-UHFFFAOYSA-N;NA;InChIKey=NDAUXUAQIAJITI-UHFFFAOYSA-N;NA 240.1603 26 3;3;3;3 240.1615_259 5248508.345 25012429.88 19652994.49 19144094.32 4097014.849 3882079.251 2333741.166 2216042.223 1782625.823 1149255.313 2016759.875 1832355.232 1929026.666 1452909.474 2036263.488 1874513.692 2365808.239 2839629.086 2625093.824 2815046.562 3095801.129 2136200.268 2756653.451 1943763.581 1763953.693 2171236.651 2658464.316 1735590.685 2627949.884 3224363.907 3109795.201 1734535.627 2909258.83 3337303.382 2860791.533 2285855.097 2630761.538 2956022.372 2907782.437 2085743.676 2475390.286 950715.6371 2399476.316 1677270.034 1708227.488 1577951.832 0 1054939.862 1736040.419 4965815.222 4191330.204 0 3146877.855 1366243.438 5395392.086 7144771.609 8348681.34 6839675.652 7338326.911 7022988.939 0 4963258.706 5188697.753 0 5972749.306 4037980.362 3513876.219 4580736.579 2645860.884 2747617.206 4204910.352 1748492.551 1201239.884 448466.5386 3123790.069 4422660.833 2982706.227 5558781.483 5580795.004 3499962.932 5433206.679 5970848.024 4710857.527 5923514.137 4453619.399 3897759.735 4733495.607 6274315.713 5922778.533 2999863.779 7173395.752 6289157.86 1059346.816 875183.8109 3606698.54 4458456.349 3057513.302 5541494.596 0 0 2467297.382 2071765.217 2830271.372 5553571.067 4715051.493 4111536.869 4617332.37 3404392.701 5135280.487 4412761.172 3859433.194 3782742.925 0 5409595.427 5932155.707 7519502.419 5764024.949 3956343.012 0 4997183.18 4727012.66 3321171.435 5928041.744 0 5977625.763 3768147.169 5157384.062 3546198.774 6291355.12 8015269.729 5594915.195 6853704.011 6638832.132 7072402.135 5045898.067 6265439.439 6708152.186 5069614.812 5470865.406 5662509.494 2133817.85 0 3394739.247 4644340.72 6383601.65 5800136.351 3563657.376 4786803.66 5525970.601 5537807.299 4912132.494 6168599.696 7035923.932 6651873.295 6088147.829 5241482.891 5920410.752 5809815.729 7296092.37 6373211.117 5148466.616 5652177.082 2031056.585 0 0 2450767.251 6971817.275 0 5418397.363 3507935.596 4393497.09 6192389.525 5117550.163 3137933.348 5252439.745 4677276.861 0 3165393.036 5903410.328 5351895.026 4445030.002 2973145.56 0 6479481.066 5729767.535 0 2543500.131 2081819.497 4347248.731 4367235.79 0 C07053;C10348;C11770;C20409 Isoetharine;Macrophylline;R-Salbutamol;(-)-Salbutamol;Levalbuterol;68-Dimethyl-67-didehydroergoline M+H;M+H;M+H;M+H Multiple InChIKey=HUYWAWARQUIQLE-UHFFFAOYSA-N;NA;InChIKey=NDAUXUAQIAJITI-UHFFFAOYSA-N;NA 240.1615 259 3;3;3;3 240.1807_15.7 6085103.028 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 947053.426 0 0 816181.569 836734.1573 907844.3132 0 4697571.862 5945237.795 964367.8102 969122.7104 958617.5541 2498638.858 790512.556 814316.5372 3085293.765 912250.8775 818796.027 860754.5877 849373.5492 929891.0993 940555.2952 907015.755 938912.9191 920624.9014 1027918.536 983432.4074 839084.8422 759558.7691 0 855258.7951 740778.1161 0 796088.2563 816533.008 922057.0348 729514.9997 0 825427.596 981181.0254 787035.4044 936134.7558 0 374720.9277 457471.7467 475456.5897 396773.6954 382301.9637 391117.5649 3053818.793 1534298.609 547748.5437 483087.3895 515757.3133 490201.4929 608548.2402 545835.2851 1861834.302 593971.6869 566519.0193 480279.4415 2760850.93 503766.8885 976558.83 509707.8372 441887.212 1305413.263 5271748.267 459253.7136 2658912.467 1055237.489 474066.9096 630695.2414 0 3021226.692 3278493.805 443713.6488 428835.3363 379507.7802 486704.2636 1012099.701 3246036.171 5492109.711 451838.3805 455731.0731 542537.1109 511067.3414 587482.2778 535375.3614 333025.9022 337454.5388 302608.4015 0 341926.5078 322465.8717 332048.9883 329814.1441 333332.4025 333193.4808 326416.9588 351349.681 0 319762.0057 1706794.879 333142.0173 312209.4659 7473765.987 8240050.608 10297674.37 296323.4105 1863604.331 319915.3055 328761.6711 330116.5789 335372.4985 1917608.57 701123.521 1449921.662 475628.357 1233280.697 395172.3796 326530.595 343710.7738 727654.8836 0 328922.7053 323205.0025 692849.699 332090.6351 322655.067 310259.8028 313834.2843 0 0 5070623.889 - - - - - 240.1807 15.7 4 240.196_252.4 839188.5878 374584.4223 840103.2004 801893.7233 149128.2686 331446.3029 773338.8761 746133.2826 415225.6225 772536.2569 383931.4703 559445.3731 494614.5346 633891.9104 508924.8896 680938.199 145708.2039 455761.0955 674895.3558 576507.5655 540768.6092 326210.0788 446318.9864 814987.6168 588373.2649 535901.43 469885.8615 717108.5965 593143.3832 839309.114 252241.6465 553099.8811 408489.7535 484531.3967 710570.8492 719282.6015 503348.4189 506913.8083 454374.2441 785109.9144 293464.0124 573947.4501 429878.8905 524082.9278 605503.4534 526420.1232 461322.3671 333129.9368 640804.0356 559910.0283 583730.3383 579748.5238 733136.9595 279149.6223 862646.7516 474152.6637 740521.2124 453639.0097 587699.9098 695270.1133 495444.8203 437296.2146 533331.1111 858776.5634 843789.1263 540038.045 429233.5625 728216.0447 123842.6564 350613.4327 366224.5362 1035506.397 739035.5037 503959.3784 288847.7782 676301.942 481801.5786 727570.4132 616838.3077 663803.7691 810084.8569 508352.4093 601528.595 426756.9013 581099.5609 519128.2981 327974.2 445325.0187 204564.2394 450807.6653 469537.8207 426400.0576 558713.1075 731895.0281 256963.7359 352969.1055 251999.611 438160.4516 592238.2229 448790.938 376695.1228 452873.4024 443836.9518 465809.3497 959956.9937 458066.8404 426387.4573 521942.2821 660524.9855 890869.0548 762866.591 430905.5094 485742.7678 758140.2748 402722.9558 392392.564 524681.9445 610147.9086 628260.314 650731.0214 457375.514 415676.9226 610570.6746 569887.7613 569594.5973 572237.9245 145490.6206 651677.74 585362.7305 826568.0749 262823.4402 580880.0245 594007.2561 220120.9528 539515.1411 469210.537 610751.2165 332317.5116 423963.8298 357720.8984 781084.688 843030.6532 787905.0822 412681.8679 640204.8404 607747.7372 509479.6232 786344.8024 346918.6308 360027.8738 352439.8585 462961.3706 814808.8841 988019.4574 667466.7356 795916.4973 712169.6233 631746.6509 547452.0195 485637.2716 509700.8249 286150.7084 569166.7215 649641.7413 682006.444 565142.2779 474245.5947 462029.9729 696269.9652 370326.1344 471032.5038 573161.3637 516127.8461 365617.9384 647439.3784 224965.9865 288537.7558 502287.4204 731461.6003 446476.1786 271069.9582 685334.1233 740869.1778 586437.6622 533596.4832 539223.9044 423532.485 407348.2448 686575.2872 536553.9539 392314.5053 C10135 Carpaine M+2H Unique InChIKey=AMSCMASJCYVAIF-UHFFFAOYNA-N 240.196 252.4 4 240.2322_259 1855903.706 2315414.629 1737253.252 1413405.614 2270233.587 1580899.84 1994983.031 750486.5432 1843735.775 2311223.929 1717511.655 737664.7157 1431893.126 2860726.75 1847384.242 1611200.268 2678959.381 1014760.443 1652972.857 1416451.466 1415762.978 613328.5505 1280424.061 1807844.61 1705253.908 1567159.22 2000052.775 1268413.004 1842955.651 2291572.451 2386416.228 1321963.311 1672049.027 853144.911 1266422.49 2031446.772 2363255.861 1190211.872 2407980.845 1122008.828 2435488.18 1721763.346 1851442.647 2137656.509 2323034.417 952132.9639 727087.072 1278083.386 1249737.364 1531160.029 1325613.018 2173623.279 1484700.545 1478379.805 2443392.595 2250513.648 1373378.233 1298997.425 1497061.322 2655253.384 1482071.677 804487.8575 350507.5499 1062971.426 2459748.417 1315639.331 2644675.567 1112573.716 1725152.93 1129614.999 1508796.766 1974891.958 2197334.995 1904556.513 1938973.266 1583841.832 2820371.771 1487885.758 1276298.394 1790881.605 1619242.473 968433.1112 2124070.99 1331445.137 1522021.491 1595734.559 1142580.223 2159933.035 1950403.005 991931.8476 1748233.934 2317177.158 1717549.244 1128704.848 2960280.932 1960638.408 2389199.358 1854832.111 2282270.085 1480580.708 1362531.163 1777053.726 1655780.852 1314571.7 1616857.857 1557314.661 1060706.047 1607658.476 2385190.037 2191404.801 1623677.502 954827.2548 1488565.487 1028318.091 2179357.718 1560350.011 812610.9896 2301282.909 1355235.306 1843883.215 2506748.176 1639384.221 2581318.402 1434421.218 1564599.304 950185.8463 1802918.844 1312157.337 1570746.186 2422436.73 1947433.388 1976536.675 980096.1195 2254581.58 1215156.055 2765373.301 1671723.038 891786.0181 1660291.995 860132.496 3039291.593 2421796.945 1451011.434 2391451.354 1008863.025 2056988.281 805363.7242 2285511.702 1218448.793 1544161.921 1556351.21 1083673.16 1173155.154 2168382.211 1309235.863 2617784.268 1710328.733 1486580.759 1699297.688 2438759.222 1668143.267 1638751.653 985217.8378 1024419.532 1903662.466 1555691.196 2722033.303 0 2834644.043 1776412.201 2371429.452 2398824.824 1296833.491 1979149.996 1504737.176 2352369.202 1451753.268 2207232.507 1800325.986 2085813.13 1882532.454 2271144.241 1475105.481 2178268.719 2199442.344 2450705.523 1791851.302 2218275.805 1686125.646 1941523.363 870555.1966 C01126;C03220;C09621;C09628;C09631;C09651;C09663;C09664;C09676;C09682;C09698;C09704;C09705;C16143;C16813;C16970;C17124;C18245;C19743;C19744;C19746;C19755;C19756;C19893;C19974;C20172;C20181;C20184;C20479;C20576 (2E6E)-Farnesol;2-trans6-trans-Farnesol;trans-Farnesol;(2Z6E)-Farnesol;2-cis6-trans-Farnesol;(-)-alpha-Bisabolol;Levomenol;Carotol;alpha-Cedrol;Cedrol;Cycloeudesmol;alpha-Eudesmol;beta-Eudesmol;Guaiol;Himachalol;Ledol;Nerolidol;(3S6E)-Nerolidol;Patchouli alcohol;(1E4S5E7R)-Germacra-1(10)5-dien-11-ol;Germacradienol;Valeranone;Hinesol;gamma-Eudesmol;Machilol;Selinenol;Uncineol;8-epi-Cedrol;Drimenol;()-Epicubenol;(3R6E)-Nerolidol;Patchoulol;Presilphiperfolan-8beta-ol;10-epi-gamma-Eudesmol;10alpha-Eudesm-4-en-11-ol;()-Caryolan-1-ol;Cubebol;Avermitilol;()-T-Muurolol;()-tau-Muurolol;(1R4R4aS8aR)-16-Dimethyl-4-(propan-2-yl)-12344a788a-octahydronaphthalen-1-ol;()-epi-alpha-Bisabolol;(2S)-6-Methyl-2-(1R)-4-methylcyclohex-3-en-1-ylhept-5-en-2-ol;Kunzeaol;6beta-Hydroxygermacra-1(10)4-diene;(1R2E6E10R)-37-Dimethyl-10-isopropylcyclodeca-26-dienol M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4 Multiple InChIKey=CRDAMVZIKSXKFV-YFVJMOTDSA-N;InChIKey=CRDAMVZIKSXKFV-PVMFERMNSA-N;InChIKey=RGZSQWQPBWRIAQ-CABCVRRESA-N;InChIKey=XZYQCFABZDVOPN-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA;NA;InChIKey=JIFKIUVSUFVKTE-RSKUSDAESA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 240.2322 259 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 240.2403_18 1370512.068 253060.2176 169527.1424 111655.2871 490958.9855 512627.6015 460349.1282 515570.1201 316896.5949 544954.7724 1213405.894 289583.6126 215838.8769 324125.2726 630090.8425 0 412391.173 135890.215 993072.6193 1011565.329 196767.9235 287217.4374 787351.553 70682.48849 580097.793 400927.4789 295406.8987 195869.0493 295976.9088 152845.7978 647488.1831 506355.9074 869865.2602 502881.696 101306.7543 223029.2372 216926.6461 141796.4693 381075.2949 495407.5974 294393.2308 254684.1129 0 261923.2408 164104.4466 392304.1766 128047.1932 95363.44935 156295.3087 211230.6154 168563.4283 318848.0253 254581.732 648928.9989 233636.4972 730421.1698 1057478.478 329423.2322 256575.1472 221456.6696 261916.7679 508566.6085 232691.6289 1126746.605 228221.256 481629.3664 332978.7948 215531.0949 121085.2105 725399.7327 392096.4488 354086.9529 469778.6527 112700.7565 335636.1008 405405.4136 213544.2141 160089.2358 958861.9296 113648.2386 281396.5638 149478.7434 120442.2296 300861.5484 444476.3072 460687.181 382946.6035 471116.8894 685115.8442 262655.5862 273249.5248 648983.8876 663616.4958 587637.1459 143584.7515 52170.80969 745911.5216 184805.7157 148112.99 194854.1593 568838.2028 649967.0248 380472.2312 368793.736 333084.7915 664896.2481 336706.1563 267756.4704 355993.9552 399711.5912 380638.4865 806247.9167 956039.8529 624073.0789 1166952.477 637905.3924 1296073.445 212249.0857 219801.2001 210873.4171 508146.9038 328906.8465 244515.1086 164852.5832 354112.3331 347639.3154 357461.5018 211924.0754 323400.7345 305600.0139 240731.8637 169702.4244 195679.8104 228860.2373 219738.3856 220412.782 359862.2029 238168.0324 296015.1788 518137.533 448145.9391 220808.1071 156702.6373 105996.3423 108706.4282 100058.2346 227696.1565 130101.9336 584648.1588 458536.1136 415921.4813 364180.5301 543729.9714 341982.6574 258911.9727 395735.9432 162301.7494 157165.6165 309043.6104 461139.2789 219730.8708 141890.5317 183124.301 198131.8339 173788.6205 204098.0241 741336.2358 274599.315 427237.4764 768195.7911 211582.7017 1169641.446 962551.4086 234442.5265 402350.8464 616588.1199 223124.0684 202118.0174 410622.4774 476220.0884 208347.7569 434365.6235 276046.3732 828023.9502 445219.7915 286055.7055 531547.2808 180849.6487 176046.9549 146113.1707 908045.3447 - - - - - 240.2403 18 4 240.2404_245.6 466375.5717 801860.9492 926030.4042 876312.3387 817016.9406 534308.3145 768437.0164 948268.3174 766451.6166 937717.3276 799432.6016 638162.3328 610263.2428 575751.397 333756.7142 636125.8767 390460.9365 493709.4547 614879.0076 813364.8978 871287.2956 830570.8684 552596.1265 873301.6733 895760.9224 801090.4132 918149.2446 372817.2617 541600.257 515910.2485 395383.039 771438.5745 690650.6851 780201.7661 842096.8954 969402.3106 428552.5183 575749.1891 1030972.611 659591.6246 936786.1712 810980.155 414598.4196 440795.4032 440820.1035 589405.7814 690516.5589 770351.7654 796453.9499 943936.6647 717051.9421 1118310.341 745307.7367 607888.6632 492276.2525 674856.0283 633205.9065 797583.5652 857979.7656 483454.1916 624960.1458 904597.8454 1229647.635 1084197.884 1014557.694 179686.6286 618863.6889 886074.7819 526486.3357 1028042.02 584369.5743 1003096.367 718434.5745 697786.3087 533442.8191 540560.0809 859993.3079 651854.0536 362812.1964 475440.9036 417556.1396 595771.715 442714.7401 331241.379 552661.4699 605139.2628 683258.2961 768837.046 793615.6666 808233.9835 727962.5955 744260.6948 399046.1946 539857.1716 836739.3353 593165.3981 610473.9295 539239.7733 474423.0884 851444.8448 998428.9804 778566.2853 824065.7125 1140143.289 704345.6879 582863.9835 669543.6054 988347.9268 987741.6537 524850.2473 481357.0129 569103.735 547027.8231 368487.4297 681420.4742 275665.6744 502340.9652 490297.8722 804084.3 597602.6545 892839.4985 219031.4509 694111.7675 652399.8778 976336.743 659717.4538 984120.3404 763599.4271 671279.3128 611370.1382 477191.0184 635052.4513 815018.7368 685264.0382 643896.0991 827112.6618 688443.4474 603473.5603 504654.0049 673553.0226 766365.502 549267.0266 283474.8733 549046.26 611732.8261 559225.1398 923073.6991 543398.0458 906168.8043 717199.8123 775616.0593 562318.7671 889408.7927 942928.2668 902944.2249 519228.0955 549499.3922 626605.1046 651775.7704 795236.1206 827328.6731 882141.8797 809651.9967 860879.8091 784217.1048 500438.7906 386516.0339 867406.5176 514817.9816 749730.2649 439819.112 357611.3757 455518.0402 542681.5242 788497.1953 936584.0554 568849.1906 520904.0038 390223.5573 584145.0463 851898.4452 541072.0207 683775.9135 458755.1576 417892.9935 564586.2817 507508.3467 379438.5836 1035738.48 535242.3303 962833.9152 - - - - - 240.2404 245.6 4 240.6632_271.8 603369.5928 0 1287981.154 988695.6978 483758.8878 783705.1792 1395872.538 894243.3854 599901.5428 586372.4104 551386.4446 561512.7516 679755.8271 820254.4485 543201.2104 535897.7862 839222.9949 792984.2616 689684.8352 780471.5666 633236.6973 619343.8386 545480.9409 731976.6625 745483.0475 517008.1593 789372.2994 571563.1565 674593.56 505538.8272 893015.2579 636220.3206 771233.5688 833160.3485 838713.7317 907922.9291 754090.6173 929560.8133 1000106.537 763836.2535 456534.4278 714411.0272 899253.3842 679087.5642 573153.1533 553014.7406 470489.1455 713932.7515 493072.0913 663957.2796 809221.7149 807678.7773 701656.3246 404622.901 862577.1802 891624.6114 725594.6244 773050.7089 1057915.637 478669.2158 1082372.656 784180.0878 822429.7473 1146405.929 784077.2673 532430.9271 898335.645 703430.7133 661840.4356 664357.2305 849787.1447 756301.8729 511168.0597 376398.8734 554333.7999 578422.3436 720621.4678 795088.7173 889471.2556 418479.752 576875.8388 1149654.638 897787.5485 756528.9175 993994.8367 760678.2507 834477.7962 598197.0411 804301.0177 729352.82 729581.9629 301715.0713 454928.5833 462000.1182 701651.7082 585962.6562 685371.6499 646950.3042 651464.3061 510149.0364 317081.9423 580954.6143 585853.7182 590582.9844 915346.3908 1110961.461 803016.0879 968276.03 761609.6356 819639.7286 783145.0669 717802.9455 713677.3197 1020721.939 709524.6835 1056119.407 849721.4793 675018.147 700164.3706 904791.4839 484164.2643 687436.3585 881752.0673 707422.3782 554466.0583 664962.9315 740766.242 577101.9566 729942.0502 954520.8063 462907.5306 854856.7191 852734.3607 1036771.405 894164.1402 587250.276 973775.9096 775316.5681 539480.2268 434542.9833 586273.6064 495095.6791 351832.7997 471045.4207 1172015.076 836063.1977 697170.3949 701799.4959 442428.9541 697904.4928 1012146.998 787870.6191 423275.261 1079092.441 574134.848 713048.2483 428596.4408 1052177.166 966596.2652 566104.674 464512.4475 549208.0641 758254.1773 1091870.358 314385.3106 814089.6954 783367.5753 385125.2403 1058784.871 859340.5271 971194.4698 874945.2566 811065.5582 791157.9935 480750.3467 937573.8578 432836.6593 652329.8671 766129.0456 582654.8325 518040.6243 851603.6627 779819.0236 271487.1349 832573.9671 834022.3891 792179.6336 645506.2995 529020.3722 593241.1666 756006.569 - - - - - 240.6632 271.8 4 240.8064_49 0 0 0 0 0 0 506365.6865 0 0 0 0 0 0 841931.2266 0 0 0 0 0 0 0 0 0 2009395.95 0 0 2193266.299 0 1246795.427 0 1041931.795 1539500.529 0 0 599507.0122 0 0 0 590752.5358 0 595184.6734 0 536795.9865 1044262.181 0 0 0 0 0 0 0 0 1966372.635 361526.9451 1076071.169 812728.978 679806.5156 927649.573 671395.437 0 1004892.052 935236.3592 4729396.904 933446.6105 815945.4142 1206510.483 1507716.142 1050765.321 1093763.24 747679.8641 1690275.29 647848.2865 1682918.522 1318742.753 1491222.651 974159.3933 1483676.709 1010391.952 961389.6686 1766864.497 1555794.053 872353.1923 1271626.477 4843504.672 1208513.53 0 1697042.561 1478869.491 1496621.276 1637029.967 1147747.106 0 408656.1192 1731353.284 0 0 0 0 0 0 1318191.176 643271.2319 1486582.869 994417.5982 4822227.227 1477892.372 1165193.287 1180251.666 1161504.033 0 0 765498.1496 1364590.787 838565.2493 1236759.894 1021535.354 1079596.348 1448687.63 1547369.221 1649523.448 800889.7971 443306.6418 914524.0331 1279881.708 0 0 1667148.385 1730392.788 2051404.178 0 1359115.516 1020062.583 2774705.182 1186739.937 1382637.874 1539836.665 1100356.913 1612284.797 2073759.882 1234440.844 1895660.535 515736.1611 0 425511.8149 0 0 0 0 509095.7267 1023784.807 931046.3052 985594.6507 1468515.791 1070427.945 971790.5378 1620641.037 7455597.296 2671801.245 1415388.949 940560.4554 1054212.897 1051820.475 974761.1477 3208925.604 560584.701 1163030.246 1142003.578 1043812.126 612354.0089 3346221.271 1146092.216 1643520.618 1731189.644 717392.1446 981022.7015 0 915933.7487 1576685.2 1521817.182 910131.5385 699233.7707 3481693.117 1218826.87 519871.0472 851719.1852 1481565.186 438819.9421 0 845165.2316 0 4268194.494 - - - - - 240.8064 49 4 240.8661_45.2 0 0 0 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2151486.204 2170488.415 4746956.521 2362630.687 2640057.814 3035947.213 3945479.959 2018401.159 2609511.999 3063502.235 231369.2227 7148557.291 3262322.603 5534370.317 4001920.46 4005942.456 2748565.942 5804008.957 5409814.458 4985889.655 2171715.62 2510331.068 3811197.459 2355912.778 5338515.367 4277663.188 4351223.749 3227086.283 4071948.596 5703180.378 4070862.486 3700500.05 3472923.267 2440296.37 3410565.055 5160125.231 4836892.943 3600436.669 5828090.617 2679018.626 3019590.164 2839709.882 21109830.38 19869253.24 17591802.76 14546273.23 23388943.33 23219959.48 2829176.642 2688771.434 3097279.369 3096917.852 4390176.228 3053483.55 3958335.86 3107060.141 2729608.801 2828545.614 5589803.173 4722251.741 2486910.074 4242802.403 3259830.053 3152957.761 3097293.023 3368195.551 3302963.959 2750587.802 2732035.707 3159997.902 3635846.382 4726201.762 3485200.053 5704645.73 4427344.464 3411955.608 2783731.568 4242664.233 2453674.629 4841517.997 4491208.016 2985598.454 3638817.838 5955912.263 3370064.902 3676638.234 3012712.505 22210000.19 21873084.52 14554577.05 5682980.108 C04045;C07643;C07645;C16553;C16556;C18905;C19294;C19510 3-(34-Dihydroxyphenyl)pyruvate;34-Dihydroxyphenylpyruvate;4-Hydroxycyclophosphamide;Aldophosphamide;4-Hydroxyifosfamide;Aldoifosfamide;Methylselenocysteine Se-oxide;Methylselenocysteine selenooxide;Ponceau MX;Acid Red 26;Ponceau SX;CI 14700 M+2Na-H;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+ACN+H;M+2H;M+2H Multiple NA;InChIKey=RANONBLIHMVXAJ-UHFFFAOYSA-N;InChIKey=QMGUSPDJTPDFSF-UHFFFAOYNA-N;InChIKey=JHUJMHKRHQPBRG-UHFFFAOYSA-N;InChIKey=IPTJZZUYNOWWHM-UHFFFAOYSA-N;NA;NA;NA 241.0085 61.3 4;4;4;4;4;4;4;4 241.0138_105.1 0 0 0 0 2539987.349 3211115.791 0 0 1898932.565 6669884.339 5552920.19 6360349.342 3729064.076 2887894.12 0 4741400.574 1266413.686 0 5501559.835 2530743.502 5827091.865 9606099.764 2853948.892 1517066.698 6077445.982 4790253.786 1217991.029 5930076.294 5207161.567 2425687.911 1737395.197 2671046.234 3370690.54 3484042.839 4374416.963 6909562.645 8443404.021 3129539.265 0 995278.0001 2519704.072 4973843.481 9229656.426 5410453.03 5422201.809 5958024.921 769774.4103 451506.9246 0 1170997.47 0 0 1036036.008 1220714.991 2069023.813 1679334.398 0 4063058.83 1697608.832 6034924.291 1210545.833 1440934.732 5199328.734 1564543.435 3966394.074 1197118.49 6625504.454 5214799.36 3219817.624 4941349.663 4243633.072 3999803.501 2172715.054 1288968.87 4204585.736 7300789.365 4045606.313 4000072.089 2745995.774 2773846.455 6120691.674 2582380.091 5389393.194 7257028.221 2617764.947 8110567.83 5604964.558 2461133.341 2886153.491 6925628.299 6611688.164 6797454.017 4249670.429 4198492.238 1135095.432 1069510.866 0 0 452777.3005 542115.1774 665472.64 662185.3701 5937230.579 1387740.311 3551987.651 1712879.401 3806914.603 4653967.273 5837431.474 5879802.336 892770.4173 2977140.541 6601100.794 5841434.357 2158692.099 4252263.443 2813980.8 5313883.789 6997335.166 3659183.881 660358.8358 600960.5058 4921272.361 2302778.973 5824203.702 6640024.234 4326667.511 3525194.587 9500601.659 6538853.231 9072723.241 3655295.042 7563255.865 3533817.6 11361372.88 3658660.082 5511921.052 3609814.583 8437784.628 3026885.167 3394595.848 3591054.951 593311.6245 618709.7346 263816.763 0 319013.7188 345148.1716 437380.3423 636614.2123 4536353.093 2159746.4 1318120.132 1367118.217 5153804.395 5218863.945 2026341.552 3209427.021 3130115.054 6410742.014 5234476.457 9344723.44 5073448.065 3252957.967 4623084.044 4740838.075 4572150.167 659843.1471 584756.7998 4364454.075 5732208.646 4538354.791 1906170.105 7898050.37 9426814.745 8987017.166 6962146.578 5539946.779 5492477.781 6325171.467 9585432.763 5315309.906 4884960.049 6281531.804 5056012.422 3492366.059 3466831.242 649456.6807 606500.0223 0 2402289.274 C00345;C01236;C01286;C04234;C04442;C04485;C06893;C14569;C20668 6-Phospho-D-gluconate;D-Glucono-15-lactone 6-phosphate;6-Phospho-D-glucono-15-lactone;2-Dehydro-3-deoxy-6-phospho-D-galactonate;2-Dehydro-3-deoxy-D-galactonate 6-phosphate;2-Carboxy-D-arabinitol 1-phosphate;2-Carboxyarabinitol 1-phosphate;2-Dehydro-3-deoxy-6-phospho-D-gluconate;6-Phospho-2-dehydro-3-deoxy-D-gluconate;2-Keto-3-deoxy-6-phosphogluconate;2-Dehydro-3-deoxy-D-gluconate 6-phosphate;5-(4-Acetoxybut-1-ynyl)-22-bithiophene;2-Deoxy-5-keto-D-gluconic acid 6-phosphate;6-Phospho-5-dehydro-2-deoxy-D-gluconate;DKHP;44-Biphenyldithiol;44-Dimercaptobiphenyl;44-Thiobiphenyl;3-Dehydro-D-glucose 6-phosphate M+H-2H2O;M+H-H2O;M+H-H2O;M+H-2H2O;M+H-H2O;M+H-2H2O;M+H-H2O;M+Na;M+H-H2O Multiple InChIKey=BIRSGZKFKXLSJQ-SQOUGZDYSA-N;InChIKey=IJOJIVNDFQSGAB-SQOUGZDYSA-N;NA;NA;OVPRPPOVAXRCED-WVZVXSGGSA-N;InChIKey=KHPAKGUGOFYJNA-UHFFFAOYSA-N;NA;NA;NA 241.0138 105.1 4;4;4;4;4;4;4;4;4 241.0295_70.1 540674.8027 0 0 641879.892 8416307.776 7112531.982 4562473.392 0 25468815.5 4518666.036 7557993.34 10410383.47 8724679.407 9101501.896 3748694.631 4920463.474 4997531.936 2088168.982 4831497.813 2200962.111 5226181.736 1852102.621 4659354.58 4039147.669 9224756.794 8927723 10992997.47 19676091.59 2387181.388 9309307.244 3623915.151 7990671.367 9606699.805 3052315.455 7141485.725 12058690.18 16690682.55 3835164.019 4910863.034 10115590.72 2299777.336 8331375.911 2539028.386 7115389.898 7562271.227 8472180.569 0 0 0 0 0 0 1083461.697 605928.6499 3102642.627 0 939947.1892 4623560.125 5049343.38 12034630.3 5440462.287 5189876.702 6897354.056 2214224.095 3993166.678 2117822.34 3932472.239 8074608.433 14962752.04 11016996.56 1890236.421 12952362.88 1399433.981 1499346.021 17007523.19 12153978.95 4229944.52 4251429.517 7503817.493 14892577.87 5903919.097 4433580.841 6469934.263 19605148.1 6473760.649 13016806.45 10928659.98 10446017.38 6922455.432 13376589.57 5138448.179 12002309.77 6671023.288 5837882.516 0 0 0 2612685.661 2652880.154 2231843.862 2951714.874 3026159.054 9254826.586 6617918.687 8179277.407 3654502.093 4895339.853 3858501.399 5136225.77 39501841.54 5984379.033 3559826.895 7311982.549 4505602.089 7454687.107 3898912.759 4337993.476 5947993.43 4116030.738 5238410.313 3409920.146 3413967.589 3848534.378 5716199.322 8573453.195 6043941.724 5255317.294 7446847.814 10050857.02 7948427.112 6574701.779 6295111.111 12318686.37 8687798.434 15466886.32 4696964.036 5271970.231 5103774.307 3824168.285 6874982.869 5515666.122 5195949.562 3048824.513 2573854.552 2803048.913 1044541.308 0 0 1071316.875 1242690.978 7135919.26 3917986.013 7719988.519 9667270.978 9557973.28 8331334.395 2698748.248 2824454.116 3784093.355 7751691.082 10809791.19 6002927.904 8988887.606 2453783.955 0 12710291.64 1945717.241 1784419.491 1821493.277 3125473.312 6332080.05 3860570.268 2138917.184 15792257.86 12253769.88 20797041.53 6273621.191 3430634.823 3390253.066 15915629.94 9354791.363 9681351.289 6447865.711 14732889.3 15740787.52 6602906.753 6137089.864 132183.8941 0 411899.055 1480648.717 NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 37-Dimethyluric acid;L-Idonate;Sulfamethoxazole sodium;D-Mannonate;2-Carboxy-D-arabinitol;L-Gulonate;L-Gulonic acid;Gulonate;Gulonic acid;17-Dimethyluric acid;cis-12-Dihydroxy-12-dihydrodibenzothiophene;D-Galactonate;D-Galactonic acid;L-Galactonate;L-Galactonic acid;D-Altronate;D-Gluconic acid;D-Gluconate;D-gluco-Hexonic acid M+2Na-H;M+2Na-H;M+H-2H2O;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+Na;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 241.0295 70.1 4;4;4;4;4;4;4;4;4;4;4;4 241.0312_190.4 30080634.93 29515034.96 25476753.16 26059557.11 22433818.33 25454286.56 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26145990.73 17786677.74 0 1059579.325 0 0 0 0 0 0 0 0 1474252.111 0 0 0 0 0 0 2934521.648 32330180.49 28204569.31 28023260.61 25854391.42 35960664.23 21981973.83 29415579.75 29139754.16 5272993.766 5619093.382 0 0 1136960.23 0 215200.0487 0 0 0 0 0 0 0 0 0 0 0 0 0 5170499.378 3111582.797 0 4426039.234 0 0 0 1781408.914 0 0 7901427.869 1031705.572 2740825.982 954808.211 2816472.77 0 0 639643.966 0 2844354.838 36597438.29 41251304.38 34142896.15 32016838.3 18091697.46 20497425.3 35456117.62 26720921.8 3314456.1 2745344.733 5725297.995 0 0 0 0 0 374453.9628 13885361.59 22156572.47 0 7150339.741 1628330.992 0 0 0 0 0 1345194.797 1790159.364 2062017.237 0 0 0 691144.9654 0 4688988.199 7114352.552 19283043.47 0 0 6028484.224 0 7903340.934 0 0 0 5438368.835 0 30062475.82 22979440.84 39181622.15 39471699.67 31583245.86 9182421.644 12593203.7 13222683.73 4001904.683 3946402.793 5630923.719 2904695.516 2841173.68 3008971.013 3265030.585 3438508.509 3370880.922 3550885.986 3672906.619 3533770.276 6199227.873 6383202.319 4330599.114 4164249.202 3274861.246 5253298.858 3063389.628 3919573.612 3910748.88 3688441.949 4438789.659 3055250.785 2955720.478 3296386.34 4251111.109 6038251.936 3215535.292 3210945.647 3573104.002 5115414.333 4005737.057 3902029.194 2996845.955 4059382.847 4489226.959 13417327.5 10437331.14 11618297.91 11137314.63 7226022.425 105241776.7 C00491;C01420;C18745 L-Cystine;L-Dicysteine;L-alpha-Diamino-beta-dithiolactic acid;Cystine;Dicysteine;alpha-Diamino-beta-dithiolactic acid;Methacrifos M+H;M+H;M+H Multiple InChIKey=LEVWYRKDKASIDU-IMJSIDKUSA-N;NA;NA 241.0312 190.4 2;2;2 241.0479_138.1 489115.2333 0 0 0 0 0 0 0 769099.973 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181135.943 588299.7566 0 0 0 0 0 0 0 0 981604.024 0 0 0 0 639471.1844 0 0 0 460208.7583 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7441320.887 0 0 0 341765.7557 386183.8636 0 0 372894.8795 473455.6906 0 332768.5251 0 0 0 0 0 0 0 513851.1967 0 0 0 0 0 259989.725 0 0 0 0 0 0 0 0 0 6242080.227 516260.8133 0 0 0 0 3591775.451 0 146584.9557 0 0 605867.8288 616593.1284 0 0 0 0 0 0 0 0 0 387803.5016 0 1712069.476 0 0 0 0 1993823.648 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 435796.913 298061.3737 0 0 2385685.116 586449.3245 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274869.1745 0 0 0 0 0 0 0 0 0 0 551794.5224 0 0 0 3881160.899 317247.0304 361498.3634 0 0 0 0 614258.5711 C01474;C10312;C14267 Alizarin;Dihydroxyanthraquinone;12-Dihydroxyanthraquinone;Dihydroxy-910-anthracenedione;Danthron;Chrysazin;18-Dihydroxyanthraquinone;Anthrafravic acid;Anthraflavin;26-Dihydroxyanthraquinone M+H;M+H;M+H Multiple NA;InChIKey=QBPFLULOKWLNNW-UHFFFAOYSA-N;NA 241.0479 138.1 3;3;3 241.0794_43.3 0 0 1032689.648 0 0 0 0 6807451.78 1460849.215 0 3786419.343 41698066.87 134977052.1 2869614.418 7791342.919 11583553.82 27180426.53 8558895.078 5225037.218 5687758.182 4348757.076 2082793.741 23650406.32 13797000.88 0 866556.9242 10098496.46 4283076.139 11519812.68 3498592.101 3233499.945 1753534.183 10184573.79 20274103.3 2524359.048 6203561.708 31937422.14 12774452.09 2471350.913 5087676.217 2565614.27 15964835.1 8543627.94 2989052.756 0 507645.323 0 0 0 0 0 0 0 0 3644738.833 5915138.759 7424085.397 5832422.638 8203385.352 51110436.29 3788865.773 7081880.502 0 3663226.358 5506821.378 3489551.936 3399299.288 15155662.51 14278574.67 14401081.04 3827078.053 0 0 0 13631993.55 5673501.809 7185133.733 8552248.012 4042034.618 10087539.46 11943328.51 3883495.79 15910619.22 16876833.05 4002811.73 136380908.9 5320649.26 4010074.249 4400263.217 5503978.135 6331691.228 9261864.342 3528558.035 3491882.944 0 0 0 0 0 0 0 0 2248142.549 2488040.697 102533986.3 0 3300502.43 0 0 19318365.46 1792245.551 2080054.984 4165036.552 4351221.982 5416535.044 7819902.442 3304126.219 3429692.234 4612760.285 7479280.408 0 0 6643539.875 13880413.42 51489573.99 9929172.244 2689264.496 3332955.779 66161259.73 49057818.24 3625369.769 13729965.93 44243391.01 241454.4764 24751072.5 1256139.326 1261968.58 1271812.807 0 1162862.26 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16124968.74 5725695.556 0 21403453.47 48418398.65 73575850.56 0 6128289.911 0 9148438.787 0 20785592.66 0 0 0 5850034.872 26907074.96 4246246.863 1551874.277 34729764.29 12803766.81 29956053.8 13911296.95 18776797.52 9901164.189 5215620.285 46427249.77 7953015.614 1470197.858 0 0 0 0 0 0 0 0 C03738 gamma-L-Glutamyl-D-alanine;L-gamma-Glutamyl-D-alanine M+Na Unique NA 241.0794 43.3 2 241.093_38.8 0 0 0 0 0 1199219.131 999825.2517 1315187.753 8617744.215 1686367.961 960657.5689 2996571.63 1577365.714 0 0 0 0 6472109.023 0 1216483.588 0 0 1203092.129 0 0 5179298.066 1855799.127 0 0 0 3089263.458 4029427.207 1928352.696 1895580.956 0 0 3344384.3 1797028.56 1947699.073 0 2269761.777 0 0 2246852.288 2327551.183 0 0 0 0 0 0 0 0 0 1041862.956 2839976.13 1255413.71 675094.7966 0 3081227.431 0 0 3246957.837 2272238.052 2828122.304 2828353.825 1290667.477 3183249.48 3356002.719 3770604.006 3029456.955 0 2698689.725 0 6586088.867 2335369.325 1107244.564 5345654.364 724019.6656 0 1058479.942 4074369.189 0 1767696.378 7772701.641 0 4048277.007 0 2694283.925 0 0 2850655.142 0 625546.1456 0 0 0 0 0 0 0 0 0 4433806.156 2779477.356 2449781.189 0 0 1420346.8 1948587.435 0 1673397.339 0 2660458.459 2866802.193 1747245.456 1225560.247 0 1631642.038 0 0 0 2281214.925 0 8187568.41 2150868.928 0 2622204.316 2074043.047 0 1358048.099 7098630.148 6403700.301 3349841.56 2913686.568 2801840.641 1656416.074 0 0 2872858.924 1665598.638 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4130218.783 0 0 0 0 0 2300954.233 0 0 0 814567.5729 0 2130429.177 2081099.401 0 0 3332063.44 0 2687341.119 0 2089078.981 4366957.467 0 2009941.654 3774404.518 98010.63646 0 0 0 0 0 0 C00978;C01796;C02022;C02045;C02983;C06463;C07371;C15587;C16831;C20130 N-Acetylserotonin;N-Acetyl-5-hydroxytryptamine;D-Erythrose;D-Erythrulose;D-glycero-Tetrulose;L-Erythrulose;L-glycero-Tetrulose;Abrine;L-Abrine;N-Methyl-L-tryptophane;D-Threose;D-threo-Tetrose;Primidone;5-Phenyl-5-ethyl-Hexahydropyrimidine-46-dione;Purine;Purine base;L-2-Methyltryptophan;2-Methyl-L-tryptophan;(S)-Mephenytoin M+Na;2M+H;2M+H;2M+H;M+Na;2M+H;M+Na;2M+H;M+Na;M+Na Multiple InChIKey=MVAWJSIDNICKHF-UHFFFAOYSA-N;InChIKey=FMAORJIQYMIRHF-HERZVMAMSA-N;NA;InChIKey=UQPHVQVXLPRNCX-VKHMYHEASA-N;NA;NA;InChIKey=DQMZLTXERSFNPB-UHFFFAOYSA-N;InChIKey=KDCGOANMDULRCW-UHFFFAOYSA-N;NA;NA 241.093 38.8 4;4;4;4;4;4;4;4;4;4 241.1048_29.5 0 2079584.521 0 312589.5999 1755711.964 1688961.105 0 0 5256183.847 0 0 0 0 2575367.266 0 0 0 0 0 0 218763.1879 375847.2735 958276.2671 13597174.6 1640126.931 1528182.144 425032.5258 0 5697210.936 0 1598425.153 0 333765.9362 1155598.266 3954244.481 3797776.596 3083041.392 0 0 2173332.484 0 0 800997.8711 2381540.265 1851427.627 1814777.4 919500.2776 728081.7676 1810516.812 2392205.102 1002077.331 1033175.6 875754.639 977191.323 931874.7502 502060.0194 819042.6179 348123.4606 2114146.707 295342.8906 332676.4167 2118172.297 400484.0625 642980.3627 992704.3495 347981.1787 1179978.72 1100983.891 1033574.935 794093.8507 362963.7645 951053.3627 1855852.172 360776.2339 723358.2496 2213077.768 2896343.431 385578.4206 1480785.026 952527.9793 511359.4961 591765.9684 10741415.36 7250619.447 412746.5277 0 264434.6178 0 347959.0412 804212.6305 342794.9816 461209.2071 2169677.058 2732077.894 721165.1309 452970.1819 2519959.211 1662041.986 545519.8302 775471.7473 1498916.365 1339309.717 2328648.206 299727.9272 2581608.066 201164.8149 169985.304 327616.2269 2555165.841 3357031.082 2947371.125 300231.4606 2656097.596 213041.0594 347380.3934 241339.1762 204459.0987 417596.6103 833568.787 172766.4523 1591076.422 518938.9505 205176.1825 0 176591.9235 1551669.844 197169.1947 2915548.275 2787522.12 0 754188.1467 6073760.524 493350.1585 935305.0048 4368080.08 1439927.676 3184013.392 254337.3285 207414.2368 350875.5528 2047838.07 1958989.58 645121.5041 167402.7269 853441.8411 1170676.131 401357.4676 568360.7449 1070060.993 971680.8636 2854705.758 1966306.77 2027436.423 165262.3412 0 2149633.392 168553.3599 162238.1892 204049.4916 193188.8266 318918.9153 3085253.797 187800.1079 165346.9164 0 2071595.445 2012883.429 1085289.241 1157080.42 897358.832 4565834.482 1574013.771 393549.5957 419417.973 2819875.445 1438230.862 258493.157 1120185.091 2432780.618 161099.9624 8122194.455 2008126.328 193817.0753 172520.306 381422.3249 1943731.939 1872874.12 349002.0676 0 1109152.243 0 C04446;C16752;C17486 3-(34-Dihydroxypyridin-1-yl)-L-alanine;Acevaltrate;Coryneine M+ACN+H;M+2H;M+2Na-H Multiple NA;InChIKey=FWKBQAVMKVZEOT-UHFFFAOYNA-N;NA 241.1048 29.5 4;4;4 241.1059_76.6 428848.0038 2292288.471 749927.3421 584632.7412 804448.8898 1030644.096 338201.7781 0 518530.9047 1249386.701 535263.8968 499670.5704 0 690212.5654 687114.542 1136602.849 367424.0484 491442.1715 0 375372.381 927704.8971 1146834.69 0 0 393990.9806 545940.2298 574249.1227 451435.8008 993719.8744 835086.3337 993800.7968 410660.9901 797442.3285 0 546499.4589 831493.4835 0 593933.5229 0 651405.1881 562939.8657 0 1074092.83 1113945.874 841071.2339 331280.6564 1195469.683 946986.1051 2099892.489 2052207.119 712301.1798 821041.5333 619950.1492 371689.7514 561679.6062 930526.6003 1066326.126 774738.2256 863962.4446 0 0 1020041.342 770069.4633 308776.4736 389650.8043 613279.1489 157150.1465 1404815.73 728696.1303 204382.2357 0 683187.0116 537147.2077 519807.7654 608499.4768 841653.4002 0 1003150.228 701400.1321 1125000.211 1538650.3 1115010.125 1160748.097 596046.3957 287904.5666 0 394550.9999 831656.7479 501914.9467 613446.8032 400546.4588 226896.9204 671167.9559 1054022.409 974975.3934 311218.13 2039211.682 1933306.768 529178.6878 829740.9412 297516.0287 333947.8703 589498.5009 403640.2824 0 616364.4804 0 736070.2948 688863.8187 915912.5421 585066.4082 808862.3827 1632965.01 840463.0873 1490006.137 1134077.534 603383.3528 354448.6873 235373.174 793043.363 0 344133.7114 0 0 0 1439033.008 727401.5686 980079.8272 818710.892 0 841547.5565 382077.6166 841459.0508 0 1211941.459 218490.1094 822527.6175 713710.6386 1127866.982 450838.1934 735704.4127 823685.6585 449437.9148 1076884.849 1489643.33 1412653.682 568256.9627 478725.6108 361966.3536 468815.338 0 0 0 0 0 610478.7393 644179.4309 1143802.702 436602.8963 639907.1573 567690.9759 1346173.403 3130529.254 0 0 0 0 418199.0558 301389.2537 1441731.616 737406.0626 290760.056 1010894.282 1047904.288 855287.5899 1357210.725 538215.344 0 385475.517 835323.8098 759721.9902 525052.8195 679680.1865 951914.7771 1154400.616 510906.6249 625570.2246 487393.2615 576204.5299 1612651.236 0 C00670;C04446;C16752;C17486 sn-Glycero-3-phosphocholine;Glycerophosphocholine;3-(34-Dihydroxypyridin-1-yl)-L-alanine;Acevaltrate;Coryneine M+H-H2O;M+ACN+H;M+2H;M+2Na-H Multiple InChIKey=SUHOQUVVVLNYQR-QMMMGPOBSA-N;NA;InChIKey=FWKBQAVMKVZEOT-UHFFFAOYNA-N;NA 241.1059 76.6 4;4;4;4 241.1295_90.6 0 322247.1106 0 176183.4477 10676307.19 10387839.96 11379427.77 33023054.25 37201593.26 77147030.74 63619917.83 106684952.2 82351074.5 50512187.64 42375312.09 46580404.12 66860155.7 19612580.25 26411820.56 14633669.87 26842028.75 51815485.73 60936705.45 43020123.91 10466061.44 10327585.22 23687908.56 37585646.85 48705294.36 29067932.5 46687079.59 23771692.36 54197903.51 33560295.99 21052961.49 98742398.6 65934611.09 39116170.91 19450663.93 34845130.11 34223160.03 66912403.41 51569054.28 34440630.05 10348003.36 10866003.34 69507.59649 1272573.209 640288.3138 869561.0686 0 0 3890757.003 4153595.743 39331751.55 28227550.99 33577810.95 34955747.71 30652811.96 60336446.95 13767518.83 32081364.11 23591007.88 34593838.89 28896293.61 20436257.63 7760564.882 64866668.94 21263588.16 49161193.96 24762931.14 48819314.85 4301588.287 4183596.433 49918292.5 32051196.28 47658258.7 26452224.4 26961672.17 57831625.81 32883698.62 27989732.45 43215755.62 43832346.02 40145930.76 149986562.6 56148876.68 52764146.53 23133187.25 74210916.41 36160432.59 50183106.93 11974577.07 11802182.43 0 0 883663.7057 0 0 0 347763.0888 0 22275470.71 31523899 72397601.56 17713068.06 39349699.7 20045438.03 29406881.06 48947962.42 53850665.37 8912974.069 53615359.39 51423582.89 42312974.82 14433434.61 53627078.86 30922299.58 51206890.3 73461250.1 71641.38331 0 28798778.77 28026198.76 41972481.1 38878096.57 26123498.1 39628962.37 112584851.6 82908146.73 81227888.5 61036391.45 39196796.19 14961919.14 74636656.53 26738665.94 39950403.12 39793349.88 22675684.05 18214348.48 4654106.338 4311552.278 0 0 0 0 0 0 0 0 34532550.66 9016928.713 14632041.74 9077896.773 28462489.27 68692476.92 15350744.44 69139730.7 32548605.81 31530457.13 47039953.41 35626007.04 33075027.1 32546218.63 39200387.25 50906125.28 32872887.84 0 0 43068318.9 61377167.08 34616417.43 22553663.48 61924461.79 92681031.93 105066377.8 54692090.64 30228747.1 55757321.98 72095851.29 43558354.16 45184153.43 40832159.2 27812322.38 64093346.93 2785405.123 3185992.269 0 0 0 0 C00884;C01262;C04138 Homocarnosine;L-Homocarnosine;gamma-Aminobutyryl histidine;N-(4-Amino-1-oxobutyryl)histidine;beta-Alanyl-N(pi)-methyl-L-histidine;Anserine;N(alpha)-gamma-L-Glutamylhistamine;Nalpha-gamma-L-glutamylhistamine M+H;M+H;M+H Multiple InChIKey=CCLQKVKJOGVQLU-QMMMGPOBSA-N;InChIKey=MYYIAHXIVFADCU-QMMMGPOBSA-N;NA 241.1295 90.6 3;3;3 241.1548_64 6102611.772 10107341.06 7017694.984 7322089.071 22018438.3 22443800.68 17667819.83 14814388.51 116505467.7 12152592.46 15075294.45 26060104.56 35055500.42 14286915.71 22050132.25 12813613 25937441.39 13974851.88 19382152.38 11848746.01 11896688.7 11099962.13 21380143.49 27679563.49 20518109.07 22298359.1 45559512.77 23554263.01 14799675.87 34778566.51 27167788.22 25546991.02 37339065 28428702.55 20386764.41 39999749.65 41990455.57 20910134.61 15085212.07 46020109.37 16115244.62 28244950.61 8238152.863 15355045.37 20434199.96 15880232.66 8160071.319 8609441.783 11384304.86 2183849.436 0 0 15992239.91 17390908.96 16441229.95 2988815.708 11368798.25 17620711.44 22482776.94 25106327.6 19840372.57 24600944.74 25280207.78 13718430.77 2333893.865 22005085.82 12429625.16 19296483.99 68009891.74 34406711.76 19780103.95 56460385.11 17295082.89 18940368.1 73148822.09 46244678.82 41363040 17095693.24 24557682.08 36202750.59 28348366.72 28377426.3 19984325.57 49784102.92 12325869.3 52186870.47 31532795.25 34776898.37 16371773.13 22158763.74 19622690.93 24893698.87 19187769.01 18163645.92 0 0 1280209.396 12913742.03 12904079.62 14182580.98 20407046.59 19892228.56 25680873.44 39402702.01 33638250.46 14381698.09 26386739.04 18227998.03 14791792.15 134740548.7 28942667.67 15116767.42 25437046.27 15156479.99 27446599.18 17385087.77 20273959.72 20005932.12 20113584.93 20001443.51 20793075.24 20271803.99 16570127.63 21952856.4 30462671.28 19288179.58 18163796.52 32857081.56 27653932.87 19207789.12 20649916.19 25575601.03 38322401.24 21661756.87 28966697.39 18140631.06 17149747.86 17786176.23 12323446.13 19049753.88 20252921.19 19900305.4 13453834.16 13590050.66 14281213.99 879048.6595 0 1394862.876 25431559.13 24895135.27 20851517.15 24565083.05 61503420.8 33069915.5 32518825.93 17931685.44 26392607.98 12957370.23 24364647.36 46198533.36 18359717.31 10051099.72 53032424.41 41925902.48 19511576.45 53400690.16 7722429.971 21980379.49 25698817.98 21308359.53 17131501.76 11404853.5 23158290.31 22966704.17 16816185.89 41876734.2 18006238.9 15689390.05 11979051.67 18615732.7 18572295.8 34847380.81 22029897.3 64716400.27 30317964.22 25473849.14 26153206.24 2826804.599 3997404.377 0 861417.7395 C07807 Pirbuterol M+H Unique InChIKey=VQDBNKDJNJQRDG-UHFFFAOYSA-N 241.1548 64 2 241.1799_13.5 1787229.596 264490.431 182679.7941 145138.8175 719803.9346 531838.3792 171300.7597 118799.9627 0 153176.8637 118623.8328 0 0 88844.18275 139257.3839 0 1000968.033 120664.3302 0 103567.2062 65360.1977 0 3762108.534 0 500510.7431 628216.3929 91554.23463 0 0 0 0 0 0 0 82817.01799 0 0 0 0 0 94014.96486 0 0 0 607202.4012 640490.1672 69948.31605 0 0 271560.5439 259118.9567 0 537919.6555 1000505.926 292694.1499 302420.9024 3575389.447 322175.8854 286681.4527 293455.1263 299901.0064 286958.9147 295904.8903 407883.774 367759.3551 339933.96 337587.2861 324172.7937 318904.5939 311678.8311 295208.6806 0 624613.7348 644578.4749 278589.324 306534.1606 0 321014.1732 0 287887.4924 298191.0131 294962.3884 0 298374.7103 294795.2981 0 293112.1312 0 267670.7116 0 0 278340.3492 920154.3813 625411.374 285800.7794 260200.3173 289512.4076 0 0 0 2181983.853 1795128.97 0 147207.5573 0 154436.0843 0 196775.3514 0 0 0 180932.3912 185700.0616 167549.3307 222459.8244 249779.4466 197414.0068 199759.0922 205195.5568 170132.6561 1948971.734 627624.7433 114506.4856 0 0 79356.03885 181093.1314 0 0 0 216770.7679 157962.3234 211831.8326 59394.10989 0 105434.7081 170224.5076 279992.8716 85827.26882 241296.0932 2302338.11 2354974.32 0 65223.81407 0 0 0 0 803442.7933 963030.8823 0 112756.3579 0 68503.02694 0 65911.19623 36864.58194 90587.97597 0 0 0 0 0 0 0 0 0 662126.2281 249813.8579 0 0 1283834.145 0 66574.95775 46734.72433 0 108190.8974 0 0 88090.39883 22161.87978 45766.84556 82172.07215 0 0 1099995.268 1413380.689 0 0 0 3440181.483 C07258 Neostigmine M+NH4 Unique InChIKey=ALWKGYPQUAPLQC-UHFFFAOYSA-N 241.1799 13.5 4 241.2163_11.7 2053834.798 1239292.163 795880.4515 504297.2203 753830.7417 626566.2164 456648.4631 426226.6233 417460.5551 385316.0609 281200.1123 388757.2551 0 455126.6698 395516.2094 578944.5773 425229.051 252193.0895 389303.7317 183014.239 337778.2074 335146.6289 239036.1324 264477.7788 232037.4167 312746.512 228244.6222 288958.509 352789.2949 274850.735 387565.5546 337760.2533 277153.3428 213282.9083 223992.5031 255734.1532 287583.1535 320164.5297 335799.1467 277237.1284 307370.3942 700851.6869 412497.1935 303436.2115 324207.9329 324298.8253 240743.2639 270746.7369 255734.1532 303783.6366 127234.4498 194396.4344 466917.265 292258.2559 352677.5705 352798.9302 418471.9828 379289.1018 293182.486 273853.6755 284629.091 299864.8554 435369.048 1703741.173 1399850.752 927865.3648 717465.9188 606395.9884 605533.1966 424252.4979 325026.5174 377706.116 421191.9575 362924.1231 429755.7818 300388.2192 434871.4731 235427.3964 350978.9137 446654.7432 323223.567 349476.7079 305302.9085 270289.113 325651.5199 250901.1397 322733.5772 278306.4394 259764.95 357028.3164 273943.1783 344390.2188 334264.6466 381497.0901 307621.2584 306506.6452 240948.6947 485269.5374 397232.0337 326299.348 801284.6858 387495.048 500658.4785 615482.662 270142.7902 347979.4468 248161.8559 391098.0376 547340.1821 552800.9633 625345.1424 557585.0111 502085.8347 550485.761 484445.0251 430954.9377 185140.0312 345373.3781 267828.1743 372616.2959 383914.9289 461215.5938 376001.1357 485460.7116 284663.2372 564903.5838 149527.6688 575800.5163 503462.7585 0 311379.5462 537467.7325 313063.7562 213442.0309 334361.5064 259065.8255 394500.4702 356894.2659 214469.4459 314413.7044 349111.2453 632100.748 677810.1605 523127.9041 666100.4441 315327.1587 346635.9565 324787.9475 303912.6522 352538.7728 376598.5577 392181.1085 335259.4999 357303.0719 339535.7415 369747.2605 387762.6584 375801.4256 375463.4416 334097.175 359359.4602 357146.8341 2095743.799 360061.2553 0 348027.4303 354292.2509 332527.7813 364073.8057 382485.6439 348090.2443 383454.1063 354534.579 281421.1982 349920.1408 331308.0629 348915.1166 353533.0623 336692.2119 294252.049 338193.3711 347625.6757 376523.521 401893.3659 358105.9434 353488.5292 325229.8776 315766.5379 333673.3133 292482.8409 325436.7068 C17676 Cryptomeridiol;Proximadiol M+H Unique NA 241.2163 11.7 3 241.8286_51.5 6279723.037 12388060.02 5437989.339 4488045.656 1758440.851 1839962.25 1836498.721 2434981.725 2115611.005 2960145.812 2612920.66 2431128.418 1887617.743 3701501.121 2000958.495 2352681.643 2238978.144 1875637.526 2375000.417 1803073.459 1846800.365 2235283.248 1680023.723 2067744.491 3444418.403 1949840.636 1877538.746 3533519.395 2190255.921 6141399.883 2045902.984 2157958.138 1753965.237 2113571.43 2305942.607 1363144.268 1813961.95 2200119.247 1979693.661 2185440.814 2165137.78 1946941.573 2255592.095 2249321.934 1640521.881 1581482.319 3465898.036 3048466.668 3255453.494 6076345.845 9893784.353 7363687.339 1106503.101 1250642.985 3002278.831 1994814.193 1901181.322 1884001.245 1812551.234 1400225.084 1660783.081 1889435.938 2543296.332 2023752.726 1986730.02 1682310.913 1608541.98 2003128.289 2140603.287 1843447.868 1808785.806 2075325.727 5015861.163 1047685.932 1718538.024 5696210.628 2467323.08 1297657.469 1523388.663 2364901.227 1785374.186 2082324.394 2339525.238 1903839.397 4684515.345 2059442.097 3659017.911 2276664.37 1847046.405 1768278.27 1789547.529 3085379.321 1561034.703 1548561.948 4285205.957 5870014.447 7771444.407 5767810.01 7498756.136 7752958.655 947029.2949 985973.1362 1870696.949 1746340.85 6354837.226 2069747.385 1838645.765 2406382.196 3482814.952 7195099.176 4726476.788 1918986.239 2303197.918 1894817.139 1855862.478 2674181.754 1851442.953 3083435.097 2557320.798 1922801.547 1143335.219 2745716.938 3539619.109 4301255.418 2387412.13 2021727.742 1928427.773 2081079.044 1805283.57 2143374.388 2086569.365 1800259.829 2164301.665 2837155.781 1523056.392 1959629.331 2042419.565 1866333.258 2029273.092 2090902.759 1432624.288 1516407.412 2597780.808 3224498.479 2739377.424 5282930.701 2944582.135 2241233.179 672060.0216 645500.6172 4435383.526 3221214.542 3636669.678 2995577.142 1423246.989 1585760.712 1382505.454 2402242.053 2831162.367 1312085.997 1794738.362 2146432.53 1256736.369 1912424.072 4741832.435 1491268.488 5000837.732 2669298.26 996712.3077 4688533.862 8374580.718 3451405.266 799454.8001 2397986.032 4256088.306 4020350.745 4297812.532 3259800.41 969374.326 2252733.577 1246495.523 2524607.944 1742406.247 4577219.259 1611744.15 2605956.041 1225124.629 3287313.646 6748799.282 2559728.993 2319231.89 - - - - - 241.8286 51.5 4 241.9641_155.8 0 1416812.363 0 864114.5119 669072.2124 581859.8123 502471.6305 1780488.325 1125133.008 0 1539572.738 1564149.546 2052043.226 843259.6435 541707.7955 835676.7795 1041428.093 1010465.978 1210611.093 1144489.935 1475466.851 1083760.022 1484500.084 881085.7903 1175968.135 1182598.782 1152653.643 1129059.19 891234.6332 936313.1204 810161.2046 1080184.04 1481304.939 1120473.796 854330.0669 1212974.823 1138818.727 1219852.055 841188.08 992283.1946 980049.3381 1087901.654 1053695.326 452978.5237 1433000.671 1034186.214 520825.0306 0 782823.391 0 672759.8231 822426.1398 809959.0034 1377189.996 1385861.557 534892.278 744422.0068 1808311.168 1416206.113 1019474.413 1563952 0 493892.3659 847272.3475 1515783.542 1341664.984 798356.2307 1047551.827 1164200.664 794736.6066 1348333.24 1359526.474 704588.243 825350.0128 1269324.412 1612917.698 570566.2128 722010.4805 747866.5744 1515929.602 847195.9169 607569.7177 1353480.76 1482375.676 491158.5849 1221796.038 786216.4749 1254135.308 1132066.164 1661119.806 666992.9827 848962.2333 1237140.151 1181132.815 934574.5218 0 0 0 0 0 762992.4396 691682.5718 1244576.737 766439.2526 1428852.76 1370810.479 813384.5231 843576.5641 850911.3689 616064.1878 1134942.555 1168493.215 1116570.844 628000.3888 840864.6361 1102231.292 889440.5747 921977.9273 764864.5581 1147695.433 806398.5718 328751.424 1302550.032 1130849.258 2340396.407 1150704.785 1088228.821 1179441.72 1769520.487 2179077.794 1380006.249 1441398.68 1320306.448 1133644.217 1477900.859 925446.2209 770111.1989 1174088.916 1171947.463 1277257.018 1211230.969 938480.412 378429.0705 1064291.358 983227.8435 0 1522445.555 0 632830.3449 990505.4812 960270.6585 1436440.27 668348.5175 876496.7874 733657.1324 1393651.753 1083820.4 1179207.301 874144.4043 1148654.03 1123044.775 912901.6529 1303860.86 1472603.818 0 1216517.884 1684667.556 682060.413 714846.9593 1142341.306 1072620.525 939698.8863 695590.7516 1495597.453 1055724.145 1239796.055 1449941.038 1131810.587 1236365.083 1315795.027 1234700.052 1266330.672 1039713.63 759557.5404 630354.7181 1171218.38 1091216.263 0 2142826.424 0 0 - - - - - 241.9641 155.8 4 241.9981_47.2 29621077.25 56608049.53 34616995.62 30489592.17 4414058.004 3663767.515 7258659.563 9101793.923 7326524.209 29288822.88 21487815.68 18299817.91 29283207.18 31629299.35 20498957.11 41098165.67 39758798.74 17573626.64 20639050.02 27301481.7 44784397.02 17511371.76 31715435.77 21391270.53 8120428.286 9277495.615 46436855.09 38260442.57 45875444.32 17788469.77 35613243.33 94040391.32 45613131.12 50809381.23 48482607.11 57191582.04 35870150.21 51295458.74 33203470.4 31968550.81 17904799.16 45882617.56 40998536.27 37250819.92 13645076.29 11748875.13 63300260.78 57389191.35 101361058.9 54368837.02 36920626.12 38600150.58 12866339.92 13178756.56 22032057.17 21697208.31 30595849 49370157.5 17600122.57 44699152.72 16079858.34 19444374.7 12598738.33 12820294.16 22201043.44 15512649.39 21092121.43 38893891.77 37804370.11 28926027.7 22755351.65 15890374.59 16128474.25 16048809.16 35039365.48 35037732.38 19100733.86 24365244.98 24624806.34 54240587.85 36089530.91 30905195.33 24579687.34 128884252.6 35046680.47 95337625.49 26367084.8 45231050.91 21190891.21 41663267.37 22807867.18 75494204.98 20183729.74 20069786.05 49944823.98 49672138.12 73986275.71 50221765.19 36818956.18 36638809.77 11620456.05 12174869.58 27378597.46 15884937.31 73798302.42 20575547.02 19298162.47 17148519.27 18432998.87 9158185.271 115823405.2 18318009.25 28962928 32421993.76 31076046.56 52844695.22 26100316.03 36224902.22 45202512.4 21037035.84 12740859.32 13062396.88 48824694.55 40658985.63 71798820.81 94474853.25 24095901.45 24825887.02 79620634.2 58627673.15 17855817.18 34340470.78 51822108.01 28459671.06 50799654.37 30994095.99 46510491.82 46375585.17 22684862.74 21536308.53 16498352.82 16001675.33 40175608.83 40653453.83 57195900.03 72131257.63 51263288.86 50017451.38 10388350.83 11533229.42 10817694.88 16257896.56 20958920.03 25040467.31 24286133.32 29243543.87 12910163.7 21168714.5 32899196.27 79710482.1 11909353.67 28969859.11 9163991.44 7740848.111 10977811.28 27137380.72 36595308.31 13058322.54 12594142.62 51553219.5 36064799.33 37907381.23 33071913.44 29592850.6 35040753.9 72266532.39 27103337.01 32660067.2 35840248.63 61996087.48 38755342.46 106936649.2 36643202.27 22774652.75 26785881.63 16979098.04 16746546.05 56669485.47 55136261.94 79071356.81 47662861.38 C18303;C18308 35-Dichloro-2-methylmuconate;35-Dichloro-2-methylmuconolactone M+NH4;M+NH4 Multiple NA;NA 241.9981 47.2 4;4 241.9997_113.7 0 0 0 0 73069845.91 74729980.3 0 29676835.14 34798615.79 74698795.12 55176550.82 46657293.59 45655780.36 45196597.03 11875101.72 66027944.27 34049048.76 7431885.354 27055350.12 16475618.49 35210693.66 84993729.83 15700991.84 8941550.257 67529823.32 70153690.53 16228501.3 26310612.71 36553493.87 34119745 29180748.09 20062655.75 58180863.17 21499040.57 34208749.58 45875682.78 33213730.91 31685015.36 6870969.061 14890548.96 15445343.4 64844942.94 71343692.73 45603191.42 81130246.89 67674587.11 0 0 0 0 0 0 14330275.11 15625015.48 48389447.15 16731941.17 24050123.47 34856017.47 32228387.18 31880346.32 7917536.304 14011254.97 43296067.01 19834463.48 26824900.37 14863282.43 19078336.84 29513304.06 28740914.67 30153622.75 21382207.23 40373786.16 8777622.479 7341332.862 26927456.75 69957166.15 30124563.92 12151508.74 28172393.55 52262578.35 22291737.73 28545506.29 69674108.63 103118909.6 30253960.77 79281837.26 46711803.89 32074922.82 28319469.64 104166195.8 21944688.84 41142496.39 73055614.32 66979795.98 0 0 0 6711773.535 6553147.434 6541149.534 10074738.58 10152942.27 47179507.31 14160060.3 35610273.4 21200606.58 24966569.47 24425433.99 25756255.44 22357896.38 37568319.76 19605717.17 80428527.32 32669872.66 16260990.69 21420258.79 18935757.35 25391480.86 28378807.77 25607829.29 9230683.761 8939290.604 28831839.39 22874803.27 62173141.44 66673473.25 24968670.26 36629276.45 168684927.8 97876316.85 74855214.02 34287221.28 47422040.88 21494599.26 61619903.9 21698529.58 18619482.02 24757092.3 30224214.78 30549450.73 32751539.41 31135492.37 6672743.812 6365346.679 6498609.83 5808705.493 5949781.678 5773726.881 7217264.133 7428148.465 34908681.57 8535318.261 9977272.125 9069376.032 26204383.15 51902882.43 25337511.65 39099038.09 20744796.42 36511080.11 55894532.15 82039432.73 76225409.98 43871084.57 26771456.84 43326090.98 17235635.72 7502686.781 6952610.476 57990965.36 59870300.06 30607725.77 10681060.26 43595141.67 64725622.16 146174414.6 46841843.4 22923546.98 78639595.77 30768020.2 49295987.02 30488827.02 23086574.77 15910073.36 27129216.93 27803503.77 24259234.49 6023135.026 5762751.077 6171255.45 5290884.725 C00459;C18303;C18308 dTTP;Deoxythymidine triphosphate;Deoxythymidine 5-triphosphate;TTP;35-Dichloro-2-methylmuconate;35-Dichloro-2-methylmuconolactone M+2H;M+NH4;M+NH4 Multiple InChIKey=NHVNXKFIZYSCEB-XLPZGREQSA-N;NA;NA 241.9997 113.7 4;4;4 242.0194_60.5 1305001.871 3858552.46 4723858.93 4273911.865 0 1544889.683 1742349.634 0 3080374.806 0 2609132.011 3257770.008 3066632.201 0 3967297.991 2856577.27 1990723.261 0 0 0 1460572.178 0 0 0 0 0 0 0 0 3370386.397 0 0 3175274.25 0 0 0 7835820.715 4830186.544 1605691.858 0 0 0 0 0 0 0 3580511.847 4284006.653 6554284.426 5371415.309 2586462.973 1884247.344 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4515248.082 3533589.995 5962201.079 5227636.031 4254462.1 4371566.57 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1277616.519 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4229306.179 4365723.656 5168250.856 4430545.777 3041145.231 3531568.055 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3994745.327 4634784.053 5371064.442 2136920.35 - - - - - 242.0194 60.5 4 242.0219_76 4001780.65 3908536.305 3064281.21 3648389.496 4410311.509 4663454.694 1748355.429 2639414.87 4461879.784 5334414.021 4189908.176 7213226.907 10071167.76 4337934.671 1855190.519 5937294.696 5109589.518 2428302.157 3160098.789 3197569.58 2213254.514 4090409.279 6328583.936 5113314.013 4143791.53 1887793.316 5187356.855 2924623.67 4941588.918 4064814.229 4240466.612 4521137.684 2842947.117 7260071.278 2938890.836 3028983.89 6845622.561 6686262.722 3070540.855 4282715.886 7079218.088 5797640.431 3415454.5 3454802.094 2797836.186 2786040.253 1757811.727 1829596.924 2673328.785 3405766.125 3951756.491 2331965.543 936332.1273 0 4816319.88 1752495.169 4839726.937 4721061.073 3096869.448 5279263.299 2748469.377 6772023.947 9576598.393 4479522.939 5024198.707 2603704.103 3600214.094 3873001.952 4628050.213 5433082.75 2354420.055 1852171.162 0 0 3611183.921 5710944.709 1795119.003 0 1563722.353 2026280.876 2378804.998 1879902.877 2955581.292 6346229.24 1696508.049 8905521.597 2533631.514 1396083.692 1572262.823 5057581.196 2050710.356 2809600.283 2707729.902 2433709.033 3575073.565 0 6386641.41 5273113.195 3686270.126 2580163.926 1341436.855 1068620.68 5393780.054 2967901.16 6454322.154 3422876.472 3161990.769 3233840.116 3377630.631 2646904.771 4270670.285 0 3720015.418 1984676.022 1883181.802 3269046.37 3045980.895 4478152.496 2712281.533 2975794.048 0 2315582.827 7685025.998 3305170.443 4577607.984 4477789.103 1910308.219 4985434.12 11474847.26 3752629.682 3739569.347 4347671.71 0 1699505.288 6176528.205 0 0 1556401.289 3311913.431 3270875.782 2420747.543 1819838.713 2978709.551 2886463.937 5219252.544 5588240.006 3719161.44 3382017.293 0 800557.0295 2054042.4 2758601.629 1434028.245 3858225.431 5226260.197 4696245.909 1741711.827 5896995.181 5483993.512 5857417.678 5301700.59 7807543.232 2508574.172 0 5079028.27 2009524.067 2083819.921 0 0 3770663.102 2630593.376 4696175.018 652397.6046 4220208.322 3050069.29 4588792.344 1691151.019 0 5444130.388 3532760.149 4480931.923 1341145.713 1622489.242 2587503.66 4916325.552 0 0 3355122.181 3858290.672 6886659.813 2268256.027 C11582 2-Chlorophenylhydrazine hydrochloride;o-Chlorophenylhydrazine hydrochloride M+ACN+Na Unique NA 242.0219 76 4 242.0327_72.1 1690913.095 0 0 0 0 0 0 0 225427.1364 0 0 0 0 0 0 0 0 0 0 0 0 4267757.457 526002.4904 1976779.633 0 2726782.215 1530830.92 188316.7112 0 3218996.001 3290547.812 2813250.712 0 0 507595.6241 1846068.159 138613.1609 0 0 100478.6296 0 0 0 2714437.394 0 0 0 1924620.879 0 0 42874.00162 1493956.349 0 794943.6769 0 1245222.58 0 947821.341 0 960129.6769 0 835992.4638 1706738.781 940356.1549 0 0 0 0 4733150.656 797876.1422 0 629151.7105 0 0 919118.3095 0 0 0 0 823827.6965 0 0 0 1181578.537 0 672966.866 0 0 0 959740.5906 0 776635.2421 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2800464.263 0 0 0 0 295535.1837 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385087.4194 340525.2233 634726.416 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 449166.9497 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C01075 N-Sulfo-D-glucosamine M+H-H2O Unique InChIKey=PRDZVHCOEWJPOB-QZABAPFNSA-N 242.0327 72.1 4 242.0343_189.3 82397990.72 82676139.41 92549775.81 94701267.54 46893255.94 45271142.55 0 3192600.364 11083341.27 17701190.44 18640079.53 8633003.696 7787578.733 18487080.58 4846456.4 23863741.14 11296718.87 2418068.644 8479740.569 5436447.598 16365368.85 30314637.75 15431390.03 9157496.931 49352713.01 45022002.38 4590995.549 13660441.01 18248457.23 13377060.51 13586880.56 13192731.58 14805934.2 7908002.061 14504954.6 13586100.79 11713752.3 12286489.18 4845276.073 13531592.55 7518365.987 25588057.36 26872647.52 26518582.83 64436666.38 55502448.05 99638530.6 100021899.5 97317034.79 48300784.95 121756408.3 114974921.4 14179469.45 14129060.72 15935451.84 12804207.88 15348418.39 13428754.37 14303365.18 14912084.53 11326426.29 15013228.57 32614048.92 14907593.4 16562183.84 11532544.32 11913367.57 16847231.46 13187167.51 13663193.2 13575192.1 16069662.44 13747750.02 13605650.24 16199007.18 19593756.07 15330070.49 12928282.47 14576754.05 17155051.63 12963553.49 15698416.15 22605891.48 18160855.2 17301986.45 18371069.71 16766038.01 14453497.02 16366573.68 24404379.3 15457768.55 19839580.69 33370989.14 34747268.33 128297805.1 119391388.1 47155140.65 57030417.54 104368487.9 101049982.7 3868083.933 3538390.992 17012611.68 2192181.104 10185315.34 9572906.21 8881549.289 9216250.277 18021120.86 24173763.22 21162792.74 9878009.461 45657458.49 24582134 8836214.471 10586202.18 8653499.911 17639796.76 17537068.19 15764049.98 3194533.403 2672607.635 14414093.4 8696993.765 17107676.66 25792456.68 11507732.16 24600617.4 43924424.3 24145242.93 41869920.52 10604974.44 14789994.36 7184514.134 33602249.94 11080297.9 10435414.69 16048118.77 23098380.79 24143250.2 40947328.7 43401964.3 115737278.6 115291072.5 79172429.76 53084354.33 61304204.05 55066784.64 4137689.655 4035572.761 20665991.43 2799527.43 8622371.102 5453277.054 20891818.69 21551540.47 17407082.14 24825596.36 10680927.42 13621077.49 30925945.4 35306777.94 29432845.66 21238250.81 19378761.25 23485276.94 13858828.35 3956513.326 3962807.652 31134295.35 31967416.2 25569991.34 9026202.536 22763591.52 35166493.47 34285489.79 30215676.24 13403759.21 21188963.45 27201810.45 31337848.57 18769581.09 18076853.88 29351868.05 29263284.67 29940033.03 25850702.19 56197447.55 55760452.98 48614210.17 198305847.9 C01075 N-Sulfo-D-glucosamine M+H-H2O Unique InChIKey=PRDZVHCOEWJPOB-QZABAPFNSA-N 242.0343 189.3 4 242.0792_50.4 19710591.55 13265877.7 15519851.64 15298493.62 0 0 280108.1933 1747223.45 17515225.35 3639894.544 2922707.213 5994798.918 28319091.93 4333432.956 6036784.093 4953186.652 6929460.976 821506.147 4724627.871 2801041.564 3982967.186 771865.0123 2608085.994 1352201.963 1886102.501 0 9441267.794 12109246.69 3776432.063 0 2166769.024 2318576.89 15584004.22 11496554.24 4236311.83 2489944.448 7097823.402 1460528.694 1819845.854 2327487.117 850886.6439 1850905.87 671013.8524 0 0 1070504.545 15650713.6 15573119.58 12739984.03 12295180.99 7793428.324 7669235.871 3010836.443 2896538.647 3494494.841 4486196.769 5106111.602 3935080.501 4725017.787 11777743.79 4003080.276 3267803.162 6363672.37 3576616.242 3097923.36 2553174.966 4422060.515 4573009.466 7712158 3503517.394 3615298.9 3010168.084 3080383.501 3102919.281 4255851.284 23806404.77 5287143.781 4215602.588 5138989.886 6261238.787 6936516.534 4221109.724 5883089.216 5960191.394 6827685.523 49083185.1 3117574.571 3219677.101 2752113.862 3930351.98 5225457.037 7066986.782 3151947 3130810.737 7566514.143 7670702.451 5387768.363 11415451.24 10994955.06 10993114.75 0 136563.6583 17328967.13 16348644.65 27056373.49 1468088.399 5430915.713 487246.7399 2900855.217 7546040.494 17836744.36 1307463.182 4653703.366 1928897.759 5450434.731 1596958.156 3376288.257 1747629.648 2944760.844 5571357.926 39021.97023 75725.59853 1796153.92 4342482.291 26271092.58 12744222.92 0 8810993.398 14886248.12 22321635.08 2175658.491 6912360.352 12967887.01 5333848.926 2974224.086 713068.5021 0 1388292.119 2650194.178 0 544771.1351 436309.386 11135285.91 10876981.23 11916695.78 9871374.069 14568433.54 13535752.67 982221.4013 1061448.199 10692677.84 1831247.938 5694828.15 1258009.42 8500764.516 1181391.972 3190329.822 3185519.122 3137514.459 9918692.026 8867392.968 3281886.3 1469724.245 0 0 8841095.815 4740016.692 1113216.958 1147341.137 4514699.409 7779454.536 1318308.968 3401928.661 5714264.717 5494814.633 1719154.047 1588511.566 4913361.9 7924390.105 4892589.103 6094868.49 7938497.615 4066029.445 17191965.49 2872859.073 1803421.813 1831148.668 13332870.54 13170902.22 10332339.94 43631537.8 C03141;C07451;C12093;C13630;C15268 N-Benzoylanthranilate;2-Benzoylaminobenzoic acid;Moxonidine;13-Dihydroxy-N-methylacridone;7-Ethoxyresorufin;7-Ethoxyphenoxazone;trans-2-(4-Nitrophenyl)-3-phenyloxirane;trans- alphaalpha-Epoxy-4-nitrobibenzyl;trans-4-Nitrostilbene oxide M+H;M+H;M+H;M+H;M+H Multiple InChIKey=WXVLIIDDWFGYCV-UHFFFAOYSA-N;InChIKey=WPNJAUFVNXKLIM-UHFFFAOYSA-N;NA;NA;NA 242.0792 50.4 3;3;3;3;3 242.0829_42.6 0 0 0 0 0 0 0 4382685.5 0 0 0 3116811.457 11139798.66 0 0 2200030.832 1847659.598 0 0 1595581.648 0 0 1860172.597 1977286.506 0 0 0 0 2973681.765 0 0 0 0 1135350.348 0 1383688.542 2190003.881 675121.3043 0 0 0 1264926.848 2405618.536 0 0 0 0 0 0 0 0 0 0 0 0 2349142.592 816080.5793 0 0 3652632.839 0 0 0 0 0 0 0 3154894.27 0 1094926.792 0 0 0 0 885168.4192 0 0 3121329.413 0 0 3525056.032 0 1012621.06 1030328.563 0 8956891.486 0 0 0 0 0 3260986.583 0 0 0 0 0 0 0 0 0 0 0 0 9658699.342 0 0 0 0 2846133.816 0 0 0 460947.1028 2384840.753 829478.341 0 0 0 1860783.05 0 0 133823.1392 600872.5546 4429895.871 0 0 0 6565486.661 4358122.568 4704452.373 623959.8568 3114590.776 0 2072437.853 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 878779.13 0 4732785.685 2319413.901 2969187.057 0 0 0 0 0 1036549.911 0 0 0 2275263.774 1126191.811 0 2010834.875 1457260.029 1612356.173 7747798.814 997614.5496 1024777.005 0 3415104.255 1859865.304 755734.5287 3488775.745 0 0 0 0 0 0 0 0 C03141;C12093;C13630;C15268 N-Benzoylanthranilate;2-Benzoylaminobenzoic acid;13-Dihydroxy-N-methylacridone;7-Ethoxyresorufin;7-Ethoxyphenoxazone;trans-2-(4-Nitrophenyl)-3-phenyloxirane;trans- alphaalpha-Epoxy-4-nitrobibenzyl;trans-4-Nitrostilbene oxide M+H;M+H;M+H;M+H Multiple InChIKey=WXVLIIDDWFGYCV-UHFFFAOYSA-N;NA;NA;NA 242.0829 42.6 3;3;3;3 242.0998_33.6 0 0 0 0 5598558.414 5232899.328 1506630.549 1258543.12 4312206.25 2751144.047 1998834.711 5448815.429 2017970.843 418976.1277 2441551.391 4487804.046 1635224.615 1715602.397 541906.9696 778524.9397 1124586.92 1403877.534 129950.6849 0 3442466.628 3497440.416 1166779.096 0 2842562.914 0 1233906.759 0 648458.6743 659452.58 0 0 118955.4687 120715.8172 670230.2508 1189306.021 1539248.762 1596329.201 4367993.867 481862.4739 2950375.661 3279117.883 0 0 0 0 0 0 1376174.137 1313845.544 1448390.011 1693473.467 1617174.79 0 624521.4432 0 1340290.995 2672602.61 0 2134204.276 1206702.913 1010869.416 1489439.116 1190356.244 966214.3098 1935984.3 1199786.515 1178538.258 974873.4121 977033.5496 2756774.688 4156590.135 1647590.49 1108921.289 1587350.608 0 1373735.092 2341796.7 1185309.636 0 2032350.981 13097719.06 1537361.02 1934175.425 1886016.048 1972653.143 1778113.379 1614246.886 1593666.83 1667469.877 0 0 0 0 0 0 701495.001 782455.9282 8475615.4 0 3775295.881 827182.4302 0 0 1658561.818 1126302.224 1188929.037 1029656.898 0 1389906.088 0 0 1339196.532 2268697.167 0 1027595.808 848588.0378 1235293.649 0 1064565.113 7622958.922 0 1037810.471 3184612.523 0 0 2124246.781 1444934.133 0 0 1762558.195 1396804.548 1395289.995 1496433.133 0 1984297.364 1261881.894 1127777.845 0 449575.4088 0 0 0 0 781477.4242 1179997.906 2135739.388 966853.5642 0 2239868.075 0 1348135.9 0 0 1852545.516 2435758.413 593557.5971 2786572.58 0 0 0 1359393.577 3599999.273 1414792.545 878501.5753 788584.0282 1107297.82 1677501.554 5116836.352 8328783.723 2656713.997 0 2002603.062 3070514.068 2781813.394 685620.3172 0 906999.6962 881326.5664 1044856.139 1452413.282 1566870.469 1351834.221 0 0 0 0 C06552 Hydroxyatrazine;4-(Ethylamino)-2-hydroxy-6-(isopropylamino)-135-triazine M+2Na-H Unique NA 242.0998 33.6 4 242.1265_88.4 0 0 0 0 0 0 0 157440.0172 288448.7401 820579.8856 598517.535 1062494.12 916252.1683 426832.3253 373100.0572 370527.4738 628490.4084 0 89073.10443 0 108298.0122 423939.3659 515465.0735 289942.5957 0 0 98356.11037 231078.7688 365384.6589 0 338257.537 69524.96479 441818.5939 225963.842 96840.07871 1131092.536 647803.3481 192535.2094 0 138409.4855 193732.5451 628915.1123 443410.5616 115488.7466 0 0 0 0 0 0 0 0 0 0 312469.7058 261546.5081 224736.8996 342371.0891 321311.6235 328934.2031 0 0 0 0 239486.3611 0 0 332909.708 0 314101.9346 250081.8562 275269.8481 0 0 324366.2012 239950.7678 237507.3854 238430.8565 230869.8416 325511.7633 225787.0618 237427.2495 267036.4547 288827.3195 247850.6432 585782.5494 325885.2221 306360.0414 222186.5422 409934.3199 259705.6715 285948.7864 0 0 0 0 0 0 0 0 0 0 141226.1565 0 488234.5984 158186.8819 232393.7666 0 113821.697 0 368384.181 0 308249.6619 324502.6145 311199.8574 0 388273.1432 163791.9723 334221.7115 608973.5527 0 0 143193.4805 138395.0651 0 173064.8684 168633.7781 303675.9279 805809.948 513760.6227 715448.6614 466699.0849 171843.2619 142420.8856 445420.2248 191384.0469 236070.5316 240359.6809 0 0 0 0 0 0 0 0 0 0 0 0 179953.2621 0 0 0 135702.0688 719807.5761 0 561382.5198 109124.6559 398889.2862 331688.5649 257357.0217 0 0 0 422602.4705 95429.02829 0 0 330806.9454 441299.1158 100543.6113 0 747671.7188 900204.3078 1055294.835 423267.3068 209757.3299 263661.0666 671271.9397 246736.4559 267366.5589 244204.3868 59875.03196 561102.0985 0 0 0 0 0 0 C00272;C04291;C13675;C20264 Tetrahydrobiopterin;5678-Tetrahydrobiopterin;2-Amino-6-(12-dihydroxypropyl)-5678-tetrahydoro-4(1H)-pteridinone;L-erythro-Tetrahydrobiopterin;4-(Dimethylamino)phenylazoxybenzene;Ampalex;1-Piperidinyl-6-quinoxalinyl-methanone;CX-516;L-threo-Tetrahydrobiopterin M+H;M+H;M+H;M+H Multiple InChIKey=FNKQXYHWGSIFBK-UHFFFAOYSA-N;NA;NA;NA 242.1265 88.4 3;3;3;3 242.1327_84 15367197.32 0 0 0 1512566.781 619889.8472 1379726.42 3267613.449 4472111.942 8057222.83 6488341.07 10419123.41 9048633.343 5225856.508 4673775.096 4704743.162 7223162.837 1676985.218 2289806.477 1048648.5 2458830.104 5114282.226 6017227.341 4636856.899 1481317.574 519242.0031 2189467.158 3945165.302 4838198.227 2721376.283 4635141.362 2385363.523 5288062.567 3052844.097 1943771.99 10845550.78 7506641.272 3636468.377 1696860.977 3280042.09 3116642.595 6421846.431 5340266.198 3365009.128 571261.2496 527792.5619 0 0 0 0 0 10201704.73 0 0 3959327.111 2742020.895 3122733.896 3457694.995 3021180.165 6651344.004 2186520.02 2915909.821 4058728.866 3160066.299 2484329.941 1561032.701 170863.3066 6920678.831 2462478.242 5166384.23 2082146.233 4853473.4 0 0 5204775.874 3077714.671 4485339.706 2574506.553 2751363.267 5691954.229 3313043.146 2256854.56 4532697.514 5179601.712 3729827.15 16116630.44 5808831.362 5239959.293 2656368.933 7815600.263 3891624.823 5371149.633 1804531.863 2073985.713 0 0 0 0 0 0 0 0 2242583.968 3866066.254 8261795.05 1974411.456 3975406.616 1954585.293 2886527.971 1657987.931 6789481.389 1482186.826 5912116.968 5143414.023 4545056.427 1430751.897 5560387.417 3233651.367 5374590.061 8312380.776 0 0 2905756.03 2773607.741 5021226.171 4498769.647 2875912.923 4539904.299 12327891.5 9757341.24 10183527.34 6498158.721 5022751.474 1587630.56 7947113.309 2741379.78 4029029.021 4036409.215 2176971.235 1667760.54 852371.681 726568.5442 0 5810167.544 0 0 5689038.33 0 319980.1522 318145.0016 3442151.058 1080510.769 1710729.333 1189205.062 3216217.47 6628770.617 3219729.653 6397379.214 3209829.022 3157941.465 4561340.129 3779000.921 2786521.899 2978033.283 3429458.53 5677584.063 3195729.785 0 0 4487690.182 6515117.83 3527447.826 2445940.898 6251843.016 8503443.713 8141977.865 5603770.258 3119348.778 4808650.424 6747068.818 4508603.438 4354825.85 4059931.634 2671661.269 6098346.368 538565.6764 991088.2834 5757832.948 4273246.445 0 17242967.96 - - - - - 242.1327 84 4 242.1387_10.4 7464093.452 5022012.777 5362508.301 5650226.895 742313.5413 54866.83719 54034.47047 23371.22674 29688.97522 0 0 0 0 0 38721.98991 0 0 34902.12515 26418.38743 43479.89032 25820.41768 54953.25289 41563.52154 25382.51846 59037.62579 52885.5447 75104.22881 54006.1503 0 44984.77711 0 44470.98431 47092.33502 52078.02809 8546.23368 0 47988.95382 0 17982.22311 0 27648.57977 0 0 36906.47675 4568.201338 37071.6964 4063773.538 0 0 4342706.25 5081759.419 2362097.954 0 1588951.331 142891.1137 161437.6854 161856.5912 151747.7329 164228.4385 131366.0369 171096.6333 192900.7488 241846.4114 207757.4357 132222.4512 198991.763 173910.1231 194216.7193 183576.3054 151813.5315 177542.8218 151409.7835 1806397.543 977292.202 182724.714 161770.123 145125.5076 166445.9522 145741.4644 170327.0317 169198.1219 160814.4941 167104.6264 144264.9593 173906.3337 200151.5051 182549.0216 178283.8303 148321.7312 150371.1313 191490.7312 188862.2351 168329.6503 141533.8038 3237720.095 6658108.984 7671639.323 4241072.749 7844368.326 4994551.296 135828.8043 203135.4855 211361.1518 227442.0966 187040.7234 232309.5232 229018.5142 179634.8189 143997.1389 0 171120.6376 177301.1269 195685.6541 187096.6115 207185.8311 189354.4112 186109.5976 208732.9642 229454.4832 218360.5781 243450.861 210843.516 187083.4129 244476.6461 229665.8683 0 203710.4531 222203.0446 0 0 203024.9465 212224.8406 0 229414.4747 194893.7332 203675.8065 235487.9309 201643.2094 222272.5439 232134.2282 206673.9697 201038.5448 2427149.361 234224.5695 4601902.867 241466.3436 239548.2499 7628859.42 298371.4492 210196.2612 262660.8686 250755.6818 285610.0333 304951.4947 188259.7491 274010.6636 0 166075.7128 165872.7136 273109.6165 242925.7118 211182.8433 229808.3882 244943.9869 202305.9479 0 279784.8637 1928092.862 2457610.917 201033.7609 198091.5903 216418.6414 246655.2732 260719.9265 0 181456.1994 263688.4606 236861.5127 327391.5503 296586.6378 241619.838 916089.8843 260711.1387 193145.4981 219360.2261 567077.0981 626086.8926 4282678.805 4223656.707 276644.6737 265245.6668 C11841 N-(3-Oxooctanoyl)homoserine lactone;N-(3-Oxooctanoyl)-L-homoserine lactone;OOHL M+H Unique NA 242.1387 10.4 3 242.1581_63.7 0 0 0 0 2676781.882 1595451.107 1630532.563 1177032.849 15780372.4 3140173.021 2246636.657 3021036.828 4388776.779 1140377.853 2253504.544 1851708.668 2325851.439 1092668.681 2481702.677 2160041.841 1292208.035 3324886.521 2663773.976 3054101.444 2892306.4 1622294.234 5467170.075 1960237.043 3297203.65 3702398.089 3332247.43 2415932.599 3449898.437 2642518.943 1344342.933 4123790.928 3429453.506 1936577.332 748797.7493 6123225.031 1919061.084 2222688.935 2505729.19 2987537.71 1305188.403 1580679.183 1531180.367 0 0 669846.7511 0 0 2598209.637 2505910.756 914883.5123 0 913090.9779 1538270.773 1708734.298 2858232.261 3207098.132 2165893.973 3679364.122 1530466.143 4080766.624 1708707.883 629134.0838 2499647.188 8794602.267 4627293.622 1669302.768 8407456.039 2223566.773 2717546.045 9761564.965 5217294.731 5475869.275 1087584.404 3414411.896 3545034.455 3746334.539 2438301.62 1610951.625 5916437.043 420809.6744 5578242.907 3441961.877 3587504.261 1728729.008 2218157.472 2235600.475 4282719.691 2064546.834 2081859.874 2213092.888 5031454.663 1316246.392 3943696.417 1830211.886 2616222.42 2335192.921 2624056.391 2956732.821 4868322.52 4518300.578 1714051.56 2975102.875 1808493.718 2281005.38 18635338.99 3161969.172 2150786.589 2578907.164 1617912.258 3039164.322 1868721.909 2157341.957 2289871.767 2570799.982 2202279.254 2512885.15 2567839.554 1683471.686 2518161.276 4902920.557 3574558.41 2226461.643 3667781.331 3110210.744 2071769.59 1922415.158 4023596.884 5593155.645 2423614.43 3768715.448 1898088.929 1863401.949 2030830.669 1816384.183 2694763.213 2472757.989 2495149.184 1294196.902 2268320.206 2033358.511 1139663.767 0 2923705.815 3351370.914 3642757.625 1725612.239 2164910.491 6815219.406 3896904.328 3956840.003 2534285.142 2804032.216 2744345.326 6849070.954 4657252.671 1432825.027 1404072.697 1497522.988 2501699.265 3391668.25 7495583.153 721508.7417 2927928.777 3361089.178 2118939.239 1100860.3 1312080.899 2101434.417 3377994.945 2111894.976 3584518.789 1489206.385 2232397.278 1600571.21 2733065.922 3569057.018 3592760.583 2252581.9 11253096.85 2946923.988 3348179.626 3499368.863 1372235.494 1272114.407 2128734.053 0 C07807 Pirbuterol M_[+2] Unique InChIKey=VQDBNKDJNJQRDG-UHFFFAOYSA-N 242.1581 63.7 2 242.1741_63.6 0 0 0 0 0 569794.3781 1173123.674 664022.7407 325089.6287 0 2224451.555 0 0 1282927.544 3554763.203 0 1265996.47 570621.8919 1567939.006 388127.5099 0 0 1081828.954 1887281.966 1502695.129 0 0 1044298.019 0 3538722.59 1697065.82 1123611.471 0 0 2516398.432 2787170.574 884270.4252 0 335981.2666 2154201.148 0 936978.3877 997093.8014 967263.6962 839577.4645 1120338.052 0 0 0 0 0 0 0 1553143.71 3427938.657 944019.2637 0 1714700.413 2159725.342 0 3066434.166 1377725.695 0 2749922.209 1124852.764 0 2546886.374 2031894.983 0 1343522.806 1383299.408 3153602.965 2168590.379 2239455.016 2564295.152 0 3164033.154 666734.5787 1460265.122 2695542.487 1661948.016 0 2177747.3 0 196871.9835 0 0 0 0 3228077.801 0 2801240.317 1163781.264 2295364.894 0 0 0 230175.4956 1193305.224 99237.08647 355873.6581 2373899.731 1434200.641 3233784.494 0 693081.4849 1335856.439 97899.74654 294971.8064 0 0 2142317.297 1354269.106 656143.1668 0 917385.7209 0 696500.9499 1205676.367 0 979614.0012 2035087.237 1209354.183 0 0 3070537.508 655714.1058 1183293.038 0 2314117.521 876711.5097 1890501.414 6227381.13 0 3994154.376 0 2244313.093 773247.2616 0 2231312.79 1099027.775 2254139.435 0 342887.9624 0 0 0 1336194.555 1625665.13 2270248.184 0 3437549.178 2660208.291 4290369.288 1656806.039 1225614.14 2817897.869 0 2045070.086 0 0 0 1693745.585 5185091.69 0 3724890.742 1744781.481 1432105.231 2139685.282 1911567.571 0 0 1416792.473 0 2529158.32 0 0 1925751.252 840856.1833 1651381.85 0 1379279.2 0 2870005.688 2266664.878 1454544.476 2187324.169 0 0 0 0 C10869 Valeroidine M+H Unique NA 242.1741 63.6 3 242.2478_13.6 154457.2033 6435102.759 29789.8231 47089.83735 0 19822.96534 246885.0224 72443.83201 0 74720.90124 111563.4397 113006.2876 65307.83113 60481.77874 35154.18349 21336.37159 74752.70053 96326.29949 55778.60361 66292.76917 121698.8937 109759.4 71123.86144 78203.94357 59382.60325 100762.1206 1948134.008 114281.1391 103562.2581 74179.59331 56564.10609 113582.5147 96211.70204 108862.78 65625.82404 73348.01185 130947.8075 19054.02248 100300.2509 99786.18234 38198.99559 104078.7266 52542.27577 103456.1805 7187.847071 83961.65519 20253.87573 13216.99263 6702200.484 7708550.845 113888.8181 88282.31486 66870.3436 112146.3806 103828.7 123271.1739 221187.8846 163225.7331 111092.7166 146231.177 146759.3379 114421.5354 108701.3739 257709.5875 113754.7844 76493.04873 68700.87121 148837.0494 164035.2508 113367.4917 117721.1175 103257.2534 101020.4481 61144.10692 136155.8709 181852.2344 171664.5376 168598.8499 182406.2149 157409.318 176905.8989 134530.3806 127371.9203 210225.2227 117853.2526 544521.8643 151892.1054 132227.5078 167873.6254 141585.5629 175777.814 190653.6512 172688.2054 93143.21811 154390.5231 127449.7585 5729587.218 7194370.772 0 51156.17939 136013.3064 38057.04864 83178.57192 83402.34996 128626.1718 130513.2847 129640.3044 63969.07096 219282.1011 80438.15153 115507.3682 107403.1602 183194.5713 203671.0003 201182.3917 136621.1958 85792.10277 138260.9233 180297.2604 145913.1488 136125.4413 133732.2458 113240.5704 117168.244 82179.68574 212167.6806 175045.1159 110517.3637 178272.438 163016.677 116665.1122 150883.9724 100047.9939 152831.0873 138859.4681 115893.4468 177643.4003 163087.0073 171007.7665 294423.0804 123833.387 207898.684 153497.0114 129969.8237 6249578.877 6130312.886 129605.0533 74447.14877 72178.72605 85989.61761 84665.98274 134286.3409 154933.3245 181852.2514 79503.69921 136805.6557 118713.1117 142588.001 122400.5083 212301.2297 137095.6152 246391.0104 100934.8997 74736.03307 0 125619.0952 137371.5965 141643.2132 127241.65 106119.7636 120494.8039 159822.1357 155835.8191 152361.3224 119633.1688 110216.831 130224.7567 140517.0662 57883.6128 134914.6463 139709.9106 66844.40225 121165.4025 142256.8235 146747.4331 165858.5988 97460.04459 100360.7153 120172.2283 6854541.158 99714.48904 C14509 1-Tridecanol;Tridecyl alcohol M+ACN+H Unique InChIKey=XFRVVPUIAFSTFO-UHFFFAOYSA-N 242.2478 13.6 4 242.248_248.4 739421.9197 554711.6922 594763.9017 310530.694 0 781619.9218 513984.4341 360681.7733 749101.5412 523660.6085 607617.9749 676023.0847 659510.5358 959440.6327 464673.4312 430833.1044 496797.9856 434320.3764 224082.1113 662902.1519 783750.2027 571826.9015 521392.7327 501108.5296 454455.2071 312339.3932 604344.9949 486214.6608 399991.1422 502888.0724 347262.9574 704416.7752 402838.698 567134.8833 305491.5285 420938.6164 424726.0696 632689.5648 402938.0881 524671.1706 400706.9809 363503.1889 222180.7725 309139.3759 350039.8486 410637.9503 326614.5153 495831.3736 394329.3521 770861.4933 789144.1794 647159.2726 675114.792 696689.5467 710307.8019 433135.4259 346316.9272 752438.208 336084.58 624693.5232 620482.2761 858211.322 566219.9938 409257.2802 537523.3666 475707.8064 438975.5727 379452.1941 481398.7068 665376.3031 397206.7529 393980.9805 462551.7027 449055.7911 489345.5981 644440.8099 433086.4244 170907.5485 269980.267 424118.9886 468868.7334 133938.3141 271768.6619 293272.6366 347241.8707 288768.021 631930.0528 392633.5993 394151.3649 638474.4762 739916.5617 480287.6857 282196.6948 372467.3977 518407.6549 487988.2885 740359.4969 522248.2185 310228.2668 686715.2155 617198.5117 655973.1826 549530.2512 341957.5696 605439.8317 403576.843 784997.2258 720045.142 422344.0826 558719.2596 802771.7288 789009.7182 355797.2062 530906.6012 298485.2578 375600.9152 487459.0713 409989.542 538474.2129 336011.3548 248731.0811 271160.2211 626903.5682 700875.9243 697919.9456 246340.3499 402808.2375 455633.1917 473510.8315 451864.1457 423509.1996 384269.1378 344392.0337 222282.8888 339545.7009 266768.7103 483514.7294 494308.3703 512442.9408 332198.5759 607726.3328 497189.6387 491989.0695 513601.4979 658319.0876 544154.6316 877182.2415 370242.6055 434621.8738 354644.5529 706511.7644 563678.04 660666.2764 347067.2859 408373.5191 335912.6129 667368.9883 652364.6345 472306.9281 655593.7009 538722.7941 537947.709 328606.8403 805343.9 0 415091.834 387461.0425 168774.2928 254025.8597 579813.6203 369169.8907 289203.8821 538293.7082 411904.896 406372.4185 265203.9374 593286.5275 326500.0285 587065.5621 613671.2283 333329.1257 288087.0885 628880.7632 566631.7113 525575.9922 419897.9862 278408.4709 566325.8901 471479.5725 709360.8948 433914.6622 C14509 1-Tridecanol;Tridecyl alcohol M+ACN+H Unique InChIKey=XFRVVPUIAFSTFO-UHFFFAOYSA-N 242.248 248.4 4 242.2843_11.4 0 0 127277.8538 0 0 237415.9714 243779.0806 245414.7282 281507.3404 705106.194 378540.5233 193311.0566 103148.948 327908.2573 114880.1194 566453.7388 0 252300.477 73591.58879 121470.1197 195916.9175 0 0 242969.7229 65969.29055 258139.8178 0 0 0 267157.3268 377802.2807 388466.161 381986.2198 177078.7503 0 242827.4927 273973.6538 270072.482 130452.0711 0 0 248520.088 236748.8439 298227.2932 640230.5871 497055.5495 203935.4285 297910.0972 0 0 145752.8698 148302.3087 130029.1462 171395.1335 199068.6499 149406.0672 102248.6233 145434.3459 109242.7337 118976.2742 126591.5218 93935.80535 309007.4301 113600.9889 118826.8394 130225.0649 174804.6805 196792.1869 185330.007 178451.9504 166315.91 113501.4697 214870.6785 201694.522 143138.5406 128971.5596 180571.8032 126156.3202 187984.2687 170829.5275 177801.4878 156289.1154 153524.1036 157095.5642 119028.6856 126646.4289 183303.434 239384.5379 162095.8587 198829.991 158172.1811 192958.3574 182099.2203 217684.0461 154114.9794 167001.3135 0 0 153683.3877 140502.2706 203552.3666 185932.608 129711.9368 152656.4293 145734.9114 148406.8209 145336.8514 173429.7681 131282.0623 170063.2228 177612.7302 142652.5215 120286.9428 110358.1635 128698.9136 151083.8803 131502.6009 173956.2736 162214.4129 104884.9902 97978.01338 125211.7991 145616.1599 176185.8942 116766.8081 170043.8347 146832.7572 134135.1285 143047.5521 115460.2383 163455.2453 129680.4313 146702.797 153141.1294 144646.1538 172843.5839 142218.7149 124220.2844 127054.2654 131494.7245 237608.3066 231721.6235 167418.5777 126935.8168 3921322.79 0 148787.0388 154249.7714 178306.9043 181081.9779 119960.8062 170563.5451 168734.0642 162813.9613 150238.1744 165392.8258 154026.2283 164668.8818 114908.8949 142929.1815 152601.6147 176965.9165 177269.567 155277.6366 0 87467.22224 140231.5091 246998.5006 190225.3231 144376.2577 139437.7417 155714.168 129652.4544 152244.1082 113812.8302 140774.1288 172440.9281 117079.1031 141049.3628 168172.2295 166931.6466 149222.2171 124132.0769 199667.718 205862.5136 203722.887 162252.6679 159787.4694 142336.4947 0 198327.0008 - - - - - 242.2843 11.4 4 242.8044_49 0 0 0 0 0 0 440450.4057 673075.6102 0 837343.5136 0 0 0 1808519.056 0 0 1953074.564 1740190.575 402116.6309 0 0 889623.3553 0 4217140.754 0 0 2072974.619 0 845270.4656 0 1330984.63 2688425.138 303038.7884 1109414.506 699573.1647 0 0 2841653.194 749991.8292 427756.7429 584370.6542 0 620677.1977 457636.8588 0 0 0 0 0 0 6274445.732 0 974800.6979 858620.7273 1060130.129 821202.9818 641427.039 675177.4626 988793.6711 186699.6545 991235.0409 1056881.29 782867.9449 995439.359 832015.5902 1350855.401 2968105.684 1188429.249 678772.8866 721474.9995 1916444.678 520409.8905 1745845.863 251788.6283 2153759.52 1320301.934 1712428.33 991551.0759 2595266.11 803513.4534 1828099.747 1147750.813 557125.2484 1063562.268 1241855.48 2554551.857 2671628.577 1568503.126 2092630.991 1584759.172 1395884.057 303530.9204 4147168.798 0 6624615.593 0 0 216567.9645 484278.3217 0 478071.4423 277888.675 970358.2299 1315904.736 7197125.429 1529496.776 898369.4028 1125860.122 834426.48 0 1684075.407 747553.3434 659464.5282 886826.761 1153772.335 1067687.157 1133571.008 1450474.94 1363510.125 1788369.521 452580.0216 1598522.919 932895.766 996161.8349 3872403.242 1957557.085 1620573.496 1539075.656 3798049.857 2386784.336 1214412.442 939874.9268 663439.7666 971126.0807 1631127.44 1829416.993 1161940.25 1289699.654 1710623.347 1137982.827 444314.2931 1300071.945 2576832.018 487740.8075 0 0 0 1238747.865 463745.9996 467450.1915 971967.5161 1032756.187 954511.816 1030686.419 1060234.006 1506347.666 2255478.56 3429776.834 1450677.561 951393.027 759571.5415 1034459.482 1325125.864 1487717.801 0 1234776.448 1146746.247 955911.6316 690635.6645 676114.5378 1506168.21 3697284.107 1772135.126 913633.0023 745645.0564 3776763.255 646015.1437 3769177.514 1996148.31 664898.3756 704100.2104 479197.4437 1132846.639 2325397.387 1018795.826 1101649.229 423646.8831 0 1540618.79 0 1881291.343 - - - - - 242.8044 49 4 242.8476_23.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 674281.2495 0 0 0 0 0 0 0 0 0 0 0 52040.45216 104991.1007 0 0 0 0 0 0 0 17489.02572 0 0 0 0 0 0 0 0 0 0 424277.4263 673310.1645 0 34567.0829 59034.75678 34902.99855 23673.74287 41810.54991 37174.56219 53147.26343 1204114.578 1218025.883 55830.89532 587171.5429 719427.3382 54072.35051 65640.51167 401569.1766 425900.9013 37625.84992 21146.46125 38291.70157 698200.9865 654104.2311 647513.2495 720591.6113 12630.55983 22278.72562 51101.51953 21626.06438 27803.04316 0 2223889.068 628052.8105 1288977.167 0 89773.07334 94965.71614 292832.7212 344879.2375 81238.26644 91182.05084 77587.9345 61154.08242 60189.4023 83496.98658 45437.08113 76399.7076 69766.88787 71641.94348 74998.08845 76011.92237 108712.5919 0 96240.18295 751982.1979 53849.5922 68805.59259 0 501776.9914 50920.08456 64694.48056 49196.02237 0 60260.04249 514514.8897 64111.25747 59084.61912 564596.5786 0 0 555322.5515 363227.1445 53294.47802 0 63784.54658 59222.95617 63612.65545 1481298.328 2601504.611 1595250.082 0 0 1297418.244 66507.28456 82394.16903 55221.66053 51595.29454 0 60243.52823 0 72280.942 68600.07994 0 0 63345.04952 0 45894.60332 568348.6079 0 0 0 0 79059.30215 62464.70026 91323.47808 56962.42593 1149959.011 81996.42087 0 0 117141.997 883692.6763 0 143768.8133 69420.99557 44762.25545 0 0 792679.1192 79053.08448 103342.9703 50402.05006 2254206.108 41371.42952 0 572292.6238 - - - - - 242.8476 23.6 4 242.9255_51.8 34669246.9 156472974 100972700.1 98737828.9 29852312.25 27916007.43 22606033.63 25513795.42 25318366.18 25860084.21 25967520.01 25786776.11 22711353.06 22112618.96 22912858.13 27326674.49 24445314.64 24304552.73 27700529.33 20510479.61 25009719.36 28013348.65 26788920.18 24729409.94 25399404.05 30007104.59 22219149.5 23051608.07 25093056.38 24235943.55 24328934.45 24281900.05 21410104.8 23596664.9 25590449.17 23517425.27 18548324.3 25691305.15 22681063.44 25493774.9 26806173.43 24511173.57 25770845.43 25037876.56 25424121.6 22514757.13 86438094.62 93726327.52 144398501.8 169673572.7 109503176.5 97359153.1 26774190.44 25880773.26 28162322.08 26027400.04 27529616.15 29014922.69 30084885.98 18890203.05 27845763.63 28703308.26 33206962.97 34772973.8 25878250.46 24217981.85 21632192.69 33443602.26 27251182.25 24693077.76 26066446.01 25828164.61 23893459.24 23832066.96 25284446.07 24063974.27 28796094.9 20786635.19 21217580.4 22545069.84 23153738.86 25972574.07 19651844.97 24887907.57 22131458.25 21972834.43 24772498.52 23765184.83 23222719.37 23312557.72 24005755.05 24348144.38 25021095.91 23961482.95 85149443.64 76508082.6 121364360.4 156009277.6 98826902.7 89666842.77 23380392.81 21839416.26 27199212.34 25660567.98 24086675.53 26387027.64 23385009.35 26240265.92 19312921.28 23632628.35 25318298.73 28494964.13 29483662.08 26142401.56 27907530.75 26723491.52 23693635.67 29176109.02 26118381.99 27934573.07 24615494.87 27033126.69 22490675.58 24294911.58 28659749.18 24774470.28 30575218.9 27832278.31 26095469.31 24411987.61 27099028.58 24230874.87 25904327.78 19184959.17 20281073.79 26832277.95 27773574.76 25190493.39 28046205.59 28766982.55 25951754.97 22003859.81 64444202.56 70180276.95 142657158.2 145145585.7 96780459.62 92548147.68 21433594.15 19445628.98 24694195.89 22490474.45 24682097.55 27020326.36 25019856.78 23623492.52 27486164.43 27466116.76 24423027.33 23923184.6 23704767.53 26923710.06 22241962.61 27758817.3 28946942.02 23634946.1 29466741.12 19284229.8 21278563.91 24027858.48 27455480.11 27875305.19 21725059.95 26109602.2 28399264.6 23429189.09 30738961.19 27403255.12 19296926.82 24708337.65 23917529.55 22294076.3 23008153.61 26298087.98 22299722.65 24269110.54 24776728.26 90975264.69 78210230.87 138870189.3 26046777.09 C01874;C06609;C06610;C18627 2-Iodophenol;trans-13-Dichloropropene;trans-3-Chloroallyl chloride;cis-13-Dichloropropene;13-Dichloropropene;D-D 92 M+Na;2M+Na;2M+Na;2M+Na Multiple NA;InChIKey=UOORRWUZONOOLO-OWOJBTEDSA-N;NA;NA 242.9255 51.8 4;4;4;4 242.969_190.4 0 0 0 0 6826754.816 6788451.594 0 773607.7266 1511607.633 2633933.189 2652110.679 1386991.929 1349065.93 2762014.231 946513.5573 3745190.343 1782947.008 624145.733 1257619.328 1038719.294 2372332.676 4635749.97 2136409.327 0 6751039.5 7036780.387 805590.0654 2000203.111 2667500.613 1990092.184 1891777.269 1899136.041 1858452.964 1238169.503 1970701.908 2032468.191 1549910.386 1696518.006 699865.7377 1779858.659 1178254.4 3598631.956 4305627.395 3607371.611 7521648.418 7117423.042 0 0 0 0 4141469.025 4081282.369 1224524.867 1253018.682 2342265.666 1008101.167 2065350.892 1208675.385 1607820.166 1792848.446 0 922038.44 4535484.603 1543620.512 2159276.47 0 0 2441053.205 0 1274613.639 960368.5822 1813730.03 1362631.473 1066334.466 1922497.796 3162244.222 0 765999.9675 1475640.113 2043451.077 0 1638733.588 3889360.918 2744796.236 2286548.2 1287609.191 1824825.149 1389912.859 1890001.043 4656210.446 1792310.026 2639949.618 8114848.498 8981515.166 3903150.759 3331197.768 0 76391.78455 352881.1665 394368.208 792856.8106 732139.1038 2589465.337 490743.2335 1552211.226 1556355.673 1353309.146 1477645.309 2882824.77 3392884.554 2858732.436 1634202.004 7083725.566 4146043.238 1450219.299 1730401.537 1302265.611 3010078.981 2742609.599 2298442.619 685189.4853 549863.5253 2507231.008 1354580.614 2228187.31 4251544.562 949738.9974 3955682.254 7240450.241 4000587.418 6869925.508 1803075.047 2622379.645 1143666.283 5543293.438 1606867.496 1734844.618 2367003.547 4325146.293 4082487.149 6811456.655 7084230.875 560145.4339 465168.8864 0 0 0 0 81862.32047 62471.62943 2854834.157 0 186641.5594 224803.9479 2977902.272 3573472.947 2479791.26 3803829.135 1070428.778 1739251.761 5416643.342 5913627.674 4556277.229 3164476.581 2464149.165 3335016.559 1616472.864 0 72617.38083 4797656.002 4897286.434 3777327.271 715403.5582 3489888.095 5606832.739 5634025.532 4763637.111 1596792.658 4980310.462 4434456.87 4743991.836 2730101.479 2524890.165 4768829.137 5445586.25 4720641.777 3620999.279 0 0 0 135844.42 - - - - - 242.969 190.4 4 242.9732_64.2 1347072.933 2421817.748 0 1913853.467 9526157.823 9413220.423 2451199.372 3133331.958 3638405.897 3417427.794 4677781.019 6644934.523 5191212.11 4200158.816 2763658.159 4270936.531 4055990.426 2367607.777 2668129.239 2461235.87 3130818.44 3406012.597 3081790.463 2921358.261 6378019.894 5826873.489 2299182.056 3123216.677 2902438.041 1901496.449 3107987.661 2746897.996 2636642.59 2515807.026 2924293.594 2970573.83 3169456.749 2895342.958 2646100.576 2884992.874 2701895.953 3519531.792 3154150.108 2613395.98 4327157.973 5041507.106 1900724.745 1835205.297 0 3012423.764 7074978.078 7240810.39 5688562.137 5669983.129 2884082.276 2774036.308 2465528.134 1929879.503 2764983.686 2944699.913 1399893.851 2643094.104 4041573.119 1775716.594 1698829.486 921672.3124 1813065.561 3716345.241 3334906.126 3411070.146 2936031.46 3323169.754 5250605.898 4838632.396 3028735.543 3156779.514 3096315.726 3031908.44 3194170.112 2298119.328 1894492.555 2019201.183 2741273.381 2671267.823 3075819.948 2187688.286 1420608.184 2555364.302 4034762.611 4130732.806 4195283.532 3733078.519 6799871.754 6537121.722 5704203.092 5602797.975 2492670.842 1734216.036 3442023.968 4665024.252 5847067.945 5098124.771 2362989.434 2507546.123 2369379.459 2917642.15 1582874.249 3405713.33 3276809.162 6557747.842 2753056.72 1152143.501 5230374.027 3346297.26 3002802.154 2074690.937 0 3336975.938 3524209.893 2568668.161 4803081.953 5578706.941 3196458.221 3507687.009 1805461.575 3234750.91 1956570.73 4321594.658 2959999.213 2740091.834 3731768.393 2621882.05 3677838.559 3411469.634 3995786.934 3149710.565 3523358.915 3988969.08 4319236.92 5959895.107 6141013.114 6345347.523 2660666.742 3546761.154 1501919 729813.7011 721821.1842 1133248.551 3767827.529 4043395.506 2914367.393 2186922.606 2848145.508 3015707.027 4318950.695 4613475.399 2743650.277 3848941.376 1454958.165 2033987.851 5124238.334 4855373.11 4445060.128 3602531.928 4491467.269 3937874.188 4018791.342 3201530.457 4033196.141 5202751.339 4898082.075 3527593.48 2594394.515 3324950.75 4991314.709 4803895.212 4571305.358 3395629.567 5146984.58 4151771.6 3938458.174 3294288.106 3208159.526 4336960.5 4298317.518 3874861.489 4350818.458 616023.0962 2961511.368 1223986.911 2741631.595 C11497;C19123 2-Oxopropyl-CoM;2-(2-Oxopropylthio)ethanesulfonate;Methazole M+2Na-H;M+H-H2O Multiple NA;NA 242.9732 64.2 4;4 242.9826_137 0 270500.7475 10270942.77 1084728.255 2572847.186 4313349.511 0 6996335.398 3934079.369 11021691.85 24528253.87 9893895.925 14526504.17 7665336.931 6967040.435 9180369.543 6499835.782 8080962.708 18075728.47 11650583.41 13114493.41 10720374.63 6534148.39 0 0 0 608691.4919 15776148.41 14976276.43 6097714.433 5754759.841 5972772.538 14978270.26 10312093.12 21749524.05 12944491.52 9219240.431 7243314.128 0 9311266.676 9441443.574 9600204.522 14197314.66 20457406.46 4414371.635 3814659.927 4207490.659 2480001.029 0 541490.4761 15256423.64 28950684.79 4275518.974 0 6553132.558 4551736.944 7198937.164 5654766.467 10004769.29 8626194.448 3894177.811 2301320.683 19240505.04 9884587.517 11786594.98 2641306.503 5794781.664 5916771.878 4252908.264 1868876.294 4185297.841 4283216.538 4093507.487 3770600.417 3126052.208 4394644.772 4876791.883 4082991.621 5558400.585 7711730.87 9112633.972 4856665.146 12736069.17 9209855.188 9938543.188 6878035.407 546300.5672 6339041.382 5280220.977 15439747.83 5188830.577 6995460.735 16579166.97 15284448.14 23720747.24 0 0 628316.9718 0 3203902.595 3965749.583 4384817.645 12691243.1 6550983.227 8662719.248 10535146.78 8285085.401 1478817.598 16508201.61 4884425.945 3830844.157 2424523.35 2040744.33 11111752.82 8720947.249 2498052.744 4978600.094 3676976.909 10038590.21 15269642.53 5253992.739 3067870.408 9419678.627 9422490.895 9998683.41 12493846.21 4840261.858 5865077.252 26185149 7059400.14 7518629.404 4028087.584 2999444.911 4605424.884 6413583.271 15259268.92 4172028.727 3870230.325 9321626.731 7069050.22 6683606.292 18569643.3 1291999.285 0 1002921.747 825857.6336 3252123.748 9262995.612 1264763.576 1536963.917 17001515.67 1639630.532 2765219.088 2853013.035 5697591.003 6101948.112 5480517.062 4204131.45 5378631.6 1587335.928 35381548.61 2812605.092 24720949.78 9464959.143 3050734.838 7173966.608 7159915.941 3665751.892 2345342.633 3635903.29 13140525.22 7226615.989 5578399.915 8446272.505 16952441.6 8502052.926 10048334.89 1409649.199 9517097.7 10866332.53 15433553.71 7295307.474 5841995.175 8803848.063 11685852.1 7496304.89 4168422.361 11471469.74 972148.5992 1439616.673 3125421.286 C17389 Zinc lactate M+H Multiple NA 242.9826 137 3 242.9826_294 1503958.752 494167.6478 8501206.539 2308046.305 16042913.35 22548757.86 10129948.26 15443060.08 22029135.06 25035627.12 29822918.79 25985217.57 28231636.01 19867890.81 18880802.25 29651371.02 23029138.92 14002249.11 22410619.09 17680997.81 29558839.47 34913412.45 18711439.93 8440125.179 43852836.4 39462807.19 18410402.91 26640101.82 24465725.29 26621794.02 22258501.1 23082428.74 33524565.18 17027945.87 34176048.81 26144290.28 24665475.02 22789917.43 19258341.22 13813840.53 19789847.81 26292605.9 37532060.86 35405449.99 41977312.58 30223386.05 13862975.75 5038758.675 1037037.892 1514789.107 17001354.53 22216163.77 17307688.03 17209653.19 22474249.94 19530175.09 10737327.42 15057981.73 27433655.21 27996705.81 17100183.57 22713140.35 0 24805444.73 34815350.31 13926154.08 22562567.34 30267836.94 17599601.07 0 20197837.33 19005678.96 0 10858224.12 19903608.45 37546657.78 20697055.5 0 19620097.77 24391777.88 26254341.42 20253988.56 41970587.19 31510420.83 36348080.73 30267446.47 33201160.81 22506240.16 13494701.98 20429543.78 20373119.94 31685547.5 28260205.08 40315576.31 26270394.13 20711723.25 4554199.718 1472494.82 14956336.81 16373892.99 10433991.41 10881617.65 43668111.97 20890542.22 23686244.63 21982893.52 16472823.61 17786723.44 25130814.54 18149906.45 26666437.94 15207606.04 37192545.07 29998803.14 22796951.54 18100150.65 21492114.4 21304944.94 28861272.4 31214279.11 14071172.67 0 21094567.89 27593846.84 0 38819934.42 18236889.87 17492801.67 39140258.25 22026371.25 36928247.31 23609748.18 30649508.89 18617027.59 30346880.21 22595037.42 17091162.64 22322882.24 23474865.07 24342662.13 33989913.42 33493734.58 21665278.95 16835994.7 3056545.734 3783411.968 11977230 11090694.11 8348739.788 6405560.77 35728898.86 10853429.78 9375779.768 13692413.77 23741063.65 16402444.4 17565151.86 24311269.82 25591451.48 24848969.95 25462000.84 35626367.48 37838925.8 20123046.85 25710515.3 29333689.71 29832437.19 13595571.16 10650229.17 32280616.32 32632082.85 30574625.42 12610406.36 34391382.27 26717604.57 34775123.5 32683692.05 17202429.82 31102852.49 20605110.99 21108255.53 26974395.83 24751129.31 17640496.85 19685714.96 20904073.81 19554471.87 19690208.63 13404164.54 4159576.901 8644318.211 C17389 Zinc lactate M+H Multiple NA 242.9826 294 3 243.0005_113.5 0 0 0 0 17365523.98 17119153.88 1279829.074 5920022.608 6737179.446 16773312.14 11845957.32 9552849.231 11125452.76 9615555.082 1672080.658 15780482.7 6042344.515 924325.4279 4970194.568 2925018.541 7136590.992 20786198.01 2903645.708 917373.3098 15440545.1 16121890.23 2671890.703 5329430.947 7247379.144 5988427.569 5414139.735 4359035.467 12640972.55 4153060.893 7302018.534 9029750.083 6465371.351 6083392.374 907429.9968 2619304.706 2323874.122 14101521.46 16034131.4 9339343.769 18855955.42 15572713.91 0 0 0 0 335448.4485 999780.9908 2746568.286 3483835.223 10049013.68 3282373.273 4635169.683 6845122.249 5931293.141 6023215.011 1623567.699 2413165.512 7797894.683 3121118.225 5248731.165 2785076.364 3588936.389 5537022.156 5353615.748 6392213.443 4035050.938 8706431.038 1874441.858 1636158.68 5615315.944 15890272.13 5697717.524 2392465.156 5704914.751 11112997.42 4342712.59 5030802.644 15811059.95 24267086.85 5852653.653 18518590.56 9307024.601 6459055.394 5991413.724 24531648.44 4415316.903 8823469.271 16483030.17 16352728.3 324727.0591 0 345740.3159 1337124.941 1418770.318 1442837.281 1829421.554 1966337.599 9799844.833 2567506.93 7359421.332 3970692.18 4742484.742 4490005.128 4830345.372 4364420.413 8039908.304 3968586.834 18284967.79 6764376.466 2981160.29 4245141.463 3638108.926 4860789.73 5860275.299 5095471.497 1751866.096 1654951.619 5819443.032 4398468.542 14195151.59 15462009.68 4967955.517 7812363.835 39507422.21 22989506.6 17964064.03 7359067.618 10359656.32 4342860.819 14443063.47 4194011.798 3521300.695 4953846.397 6224207.186 6360026.552 7287205.172 6633596.548 1475962.117 1346376.468 1363772.848 1168096.486 1212547.477 1149852.647 1300265.467 1346344.595 7314957.992 1537528.969 1605132.369 1498067.129 4978394.287 11600687.86 4561538.385 7991119.302 3906859.681 7708136.326 12484833.13 18954728.55 16322141.15 9021962.069 4854523.102 9363271.51 3265269.145 1347894.609 1269271.268 13238617.52 13287859.17 6068882.057 1805213.479 9441882.987 14792342.1 35582131.17 10195015.78 4238416.216 17852110.05 6138984.229 10392577.57 6105602.366 4618449.67 2902541.333 5529846.473 5750786.944 5127682.862 1180237.923 1103380.735 1458022.551 1161670.453 C18653;C19125;C19557 DNOC;46-Dinitro-o-cresol;24-Dinitro-6-methylphenol;Naphthalic anhydride;18-Naphthalic anhydride;Treosulfan M+2Na-H;M+2Na-H;M+H-2H2O Multiple NA;NA;InChIKey=YCPOZVAOBBQLRI-UHFFFAOYSA-N 243.0005 113.5 4;4;4 243.0015_47.7 1960001.25 4430453.693 2034880.242 2012461.764 4871997.414 3247381.247 648467.4813 727238.1265 1960045.143 2042419.587 1490650.962 3200034.749 2070287.911 2407238.269 1803926.794 5474023.239 2866304.384 1256006.44 1672677.772 2267690.454 3452647.737 1279675.861 2392096.801 3262304.782 330490.5309 2377540.74 4696282.483 2677848.816 3715014.614 3352689.143 3016416.571 8736801.08 3312639.559 3864430.131 5122591.336 4985408.116 2230641.4 3970055.995 2536406.468 2341222.04 1269160.485 3144210.315 3041967.766 4665474.876 900116.871 4063001.446 4079938.944 3768284.081 7140599.855 6042273.103 2956022.453 3093402.973 1018293.863 1014063.999 2022042.844 1910886.751 2724597.699 4427653.255 1285756.223 3723269.914 1425445.238 2864896.763 937806.0271 1254563.836 2195031.714 1859709.077 2135099.737 3590490.794 3566527.756 2460633.411 1884119.285 1217490.575 1209759.321 1368174.384 3315199.984 3148397.178 1461312.668 2087910.43 2111366.587 5028890.077 3593237.17 2638620.096 2226040.323 11977747.09 3045889.567 8650713.975 2261827.807 4073175.979 1719377.505 3761123.4 1780877.56 6965577.373 1619587.41 1615956.315 4996175.722 4605104.199 6644234.751 5272522.725 3111686.716 3330700.839 919778.9737 965135.5392 2513101.042 1176310.256 6791529.833 1884991.873 1574962.787 1248950.228 1452732.373 540714.4175 11080296.76 1573513.016 2476513.289 2884860.953 2900125.326 4900403.391 2623830.729 3246615.673 4113495.852 1677568.975 1086253.237 950556.5881 4543525.548 3613268.092 6520236.032 8836887.313 2245581.17 2118963.908 7363023.638 5211567.047 1440109.931 3301929.354 4735999.532 2490534.082 4767962.107 2681306.34 4447918.83 4428810.598 2086637.54 1844287.48 1366209.411 1337494.745 3611137.528 4183184.349 5071328.006 7410999.218 4604454.139 4119953.737 980335.6709 953223.3792 652374.9418 1263233.402 2108814.405 2190801.688 2135122.031 2673494.58 880366.7598 1690186.551 3145897.95 7607155.466 814242.2701 2626723.514 537464.5609 301172.7463 1279572.319 2344682.804 3296116.259 1177418.865 1161148.117 4621374.944 3217349.744 2977701.528 3070846.95 2587902.819 3193883.042 6807579.517 2340812.681 3079514.492 3064498.529 5783709.343 3563975.891 10057383.63 3475909.697 2151555.821 2429720.435 1553952.548 1490496.102 5038177.016 4705431.868 7511745.035 3761323.324 C16550;C16555;C19125;C19557 Dechloroethylcyclophosphamide;3-Dechloroethylifosfamide;2-Dechloroethylifosfamide;Naphthalic anhydride;18-Naphthalic anhydride;Treosulfan M+2Na-H;M+2Na-H;M+2Na-H;M+H-2H2O Multiple InChIKey=DZKGMGPLDJOVCX-UHFFFAOYSA-N;InChIKey=ROGLJLJCDSTWBN-UHFFFAOYSA-N;NA;InChIKey=YCPOZVAOBBQLRI-UHFFFAOYSA-N 243.0015 47.7 4;4;4;4 243.0142_191.8 0 0 0 0 4207556.764 5444015.406 0 0 981564.3711 1803583.236 2211972.093 1657159.435 774267.3789 1829316.796 0 2487794.207 1543743.973 0 874641.7705 864010.4046 2296469.786 3372218.897 1839057.463 723414.5796 4921367.486 5017531.171 0 1607534.56 2018955.691 1131204.418 1606046.396 1345379.313 1623207.561 884401.6836 1222622.57 1556292.894 936540.0253 1519659.121 467683.3387 1708837.664 889140.6418 2772525.82 2848366.005 2917774.414 6542252.303 4839043.883 0 0 0 0 0 2252191.362 0 0 635967.3559 0 0 0 0 0 0 0 1404088.993 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2910715.972 1434394.39 0 0 0 0 0 2583650.503 0 0 4124035.143 5305391.643 0 0 0 0 0 0 0 0 1831684.485 0 274256.0834 984752.231 135999.4099 0 2007347.504 2338186.366 1856054.362 310876.7106 4594679.672 2940078.89 462643.1503 1393127.069 0 2176110.525 1790779.222 1339743.61 0 0 1519565.187 268000.8475 917759.9084 3103353.481 1025565.71 2508652.952 5206519.249 2470622.268 4232950.178 974480.401 1787535.991 0 4236625.605 857834.5121 946776.0127 1913752.211 2351998.971 2405452.53 4884958.219 4752969.641 0 0 0 0 0 0 0 0 1722343.701 0 0 0 2243040.79 2262495.133 1931400.508 3016086.857 0 1167744.894 3904175.199 4050042.006 3446711.395 1979773.409 1767683.421 2284815.288 1138630.291 0 0 3353086.065 3473848.424 2570187.121 80504.20261 2528708.403 3507476.726 4349414.661 3640101.638 799952.7157 3073562.004 3562107.884 3374351.515 1563370.986 1772818.799 3536287.434 4736530.244 3467965.301 1534985.551 0 0 0 0 C02677;C10911 Dimethyl telluride;Bromacil M+2ACN+H;M+H-H2O Multiple NA;NA 243.0142 191.8 4;4 243.0162_58.2 5040019.531 0 520642.1978 412328.3411 4112980.15 4994697.473 4136097.597 3562308.087 4899496.639 4471246.622 3700013.605 2299880.148 4000882.528 5205283.045 4173455.122 6383526.793 6981185.921 5203939.37 4214384.325 3420021.071 5363574.262 3707673.592 1788670.382 2815987.547 2465281.147 2370378.196 2864906.194 3674935.932 5865404.281 5341418.677 1660623.045 4840844.807 2757721.126 1934703.461 2994043.685 2386249.709 3069795.068 4000699.747 3144814.132 2529161.268 4828239.759 4439546.227 3426164.195 3587183.262 5057685.675 5689492.881 1218628.002 599812.1861 307822.23 5217308.008 10195724.99 11257636.58 2091523.508 1901638.076 2811291.681 3832159.079 3304679.938 2915383.595 3947614.621 1969886.103 2160803.906 0 0 2631075.409 2579792.314 2529837.362 1502268.997 3399423.527 0 2951869.151 2282903.766 3018193.543 2390052.279 2192196.275 2165643.55 2422055.419 2556773.75 1379186.377 1420615.604 2353127.442 0 2948997.26 0 2365164.153 2664652.166 2501061.109 1717335.066 1971272.439 2841080.391 2498472.115 2426269.358 2346783.874 3065943.164 0 9162883.537 7362935.248 6000136.263 5502857.008 9272320.743 7399802.269 1835686.54 2241220.965 0 1792214.418 2165482.757 1965290.497 3795461.978 3058374.335 0 0 2561414.672 1910515.198 0 0 2258325.216 0 0 0 1676559.785 3176626.099 2254972.677 2332514.017 0 3129084.621 3522637.643 0 0 0 0 0 0 2193769.533 2524796.67 0 0 1821181.638 1717437.437 2541365.97 0 3395662.755 1957304.817 0 8320006.088 7583365.569 5728014.776 6076439.362 4195209.071 4484609.393 1818146.31 1945608.394 0 1082374.689 2252957.632 1786187.749 0 0 0 0 2488387.55 1223552.228 0 4091793.522 0 0 0 2607769.703 0 2024226.866 2375189.358 0 0 0 2240902.075 0 0 0 0 0 562480.1382 0 0 0 0 0 0 0 2207366.849 6346338.977 5023986.233 8906725.888 1749476.71 C01067;C02827;C06586;C14191 D-Galactose 6-sulfate;D-Glucose 6-sulfate;23-Dihydroxy-4-chlorobiphenyl;2-Chloro-44-biphenyldiol;2-Chloro-(11-biphenyl)-44-diol M+H-H2O;M+H-H2O;M+Na;M+Na Multiple NA;NA;NA;NA 243.0162 58.2 4;4;4;4 243.026_229.1 1740778.919 509893.3232 0 0 4173112.394 4080897.286 309284.6432 1143868.282 4847044.095 2644085.169 5642351.397 18217811.63 9958178.522 7393081.354 2475816.859 6756537.526 3713769.405 396875.1531 3265738.224 2002531.236 9726561.63 4436193.892 4518387.301 7591100.327 4927151.82 5209062.517 2934409.672 11568766.57 5203358.797 8813809.337 6133785.999 5051927.402 7236649.529 6771286.525 3029378.031 14907478.81 20371129.06 7510277.031 1864342.534 7539318.449 3538407.539 13924291.45 4387598.031 6286237.723 5355363.615 5319634.242 225396.8258 0 1590506.278 0 0 0 112143.9744 44546.76117 2086246.088 1392207.933 1326208.958 2687565.103 3599071.869 8469482.948 2225555.344 4109850.438 7809814.432 2782863.387 2081337.467 317421.065 0 7440235.362 5963719.179 10985846.83 1894555.255 7533800.195 182240.0231 128394.8726 17512745.42 4870434.428 4165549.775 2690926.02 4544096.026 11409585.72 4542543.951 9351752.137 8242097.118 17654763.84 1588980.023 10505512.09 6184467.306 5597829.359 5425927.073 11126097.93 4312141.382 14145267.48 4083618.676 3937123.766 0 0 0 0 0 0 1019572.939 979054.5143 6522373.508 3338095.393 8750437.682 1928559.677 3554614.587 3212359.264 4092110.688 25239933.17 6400992.631 1573538.371 11029882.57 3654525.644 4117039.768 2373902.214 2802618.361 6279937.207 3821409.76 6025218.767 959517.3984 927066.2457 3161319.674 5742867.929 11506732.58 4553471.059 3618042.689 6112127.754 17588352.3 4510078.254 8690844.31 5516632.195 11216887.35 2898104.473 11138766.23 3924844.099 4261167.596 3182212.617 3702346.394 4750603.525 3470336.558 3223645.375 0 0 0 0 1428400.451 1083209.016 1306568.209 1312929.28 6923387.693 1995215.792 4424520.023 3765896.124 6336790.632 6654538.982 4333741.583 4008133.987 3088368.881 5761031.646 9278308.028 10112148.96 7114219.336 4163336.378 4120655.443 6492031.513 2675307.844 1321863.055 1339295.119 7787496.078 6846279.35 3466475.732 2122368.131 6539138.871 6840987.381 29419175.59 6364709.667 4626302.993 11744821.97 9175263.905 7565224.986 8092984.668 3861254.95 6130969.599 7877827.435 3242583.592 3461349.322 1170312.341 1407814.868 0 12149657.98 C04299;C16848 D-myo-Inositol 12-cyclic phosphate;1D-myo-Inositol 12-cyclic phosphate;6-Deoxy-5-ketofructose 1-phosphate;1-Deoxy-D-threo-hexo-25-diulose 6-phosphate M+H;M+H Multiple InChIKey=SXHMVNXROAUURW-FTYOSCRSSA-N;NA 243.026 229.1 3;3 243.0319_196.3 155297.663 0 0 0 0 0 0 0 0 654858.6907 753726.8306 471889.2887 374369.2917 519315.168 0 0 389024.9702 0 0 0 396728.6439 0 0 0 0 0 0 0 0 0 0 0 548390.2672 426774.2916 0 714085.1375 0 299057.5212 0 479802.6028 395273.0412 0 791337.1252 586195.4634 815107.7544 2037921.553 0 0 0 0 462011.5803 626435.7246 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402921.5375 0 0 0 0 0 398693.3297 0 0 0 647367.7366 0 392512.2019 756183.2686 681363.5867 616795.4108 0 335586.5779 243401.4081 408446.6311 577031.5438 0 0 1091272.004 1814833.996 1237739.241 816364.7009 0 0 0 0 0 122132.7908 649644.0653 413317.7856 233646.4982 254002.7142 326500.022 261946.7201 678079.2234 0 0 0 0 971051.1649 0 0 0 838585.2735 0 592596.7054 104332.7053 76997.37249 457060.7778 153142.2623 686531.1537 618625.5024 0 1041723.246 1615736.526 0 1765850.58 377844.6556 649758.9046 0 1607389.865 435438.6982 394656.4056 468267.6542 1184500.028 703840.5406 1043314.009 1682248.555 0 0 0 0 0 0 0 0 649817.3855 0 0 0 0 0 0 0 0 0 0 0 1023461.151 722112.0166 0 0 0 0 0 1111672.49 1168651.864 849797.5755 167522.6217 976099.3777 746692.509 1731791.795 933623.8245 513541.4123 0 808438.9351 813876.4465 139289.1859 0 1036415.626 1585555.359 968617.4642 0 0 0 0 33370.0289 C18812 Thidiazuron M+Na Unique NA 243.0319 196.3 4 243.0378_189 166886946.9 84279869.69 142960457 144773426.5 1721530912 1461406470 203620974.8 451538262 743666552.2 1061901094 878726476.1 627109490 672389892.7 921553286 404436013.6 1432667828 721601481.9 360664435.8 537923800.1 453239640.4 779175730 1122302597 677022640.7 542710697.2 1795925938 1543908719 406960622.3 656837783.3 925839084.6 783936620.7 702047839.1 572879860.4 685752595.6 464976325 654778987.1 724078813.4 546885319.1 672075255.4 423300293.7 682735505.2 491679294.3 1180213159 1038673823 975289829.9 1885145501 1632392848 131445279.2 144401030.5 96381187.84 168076889.8 1257069037 1254085128 461159617.4 450668774.1 795287974.5 343767150.6 662363261.1 416596302.1 546156665.2 552579844.9 205262949.7 560950205.6 1707855522 589183149 748365670.7 187112794.5 200162274.5 809785641 320530513 438796780.9 386975269.2 673690118.1 388343835.9 374023003.4 632033219.5 1038073285 582079699.8 291956108 504189994.4 614082942.9 484482067.9 663984244.3 1328851954 893797029.3 806734347.6 605177821.8 645067971.3 441261242.8 664950324 1428497396 546007244.4 945265643.5 2018807413 2026773641 1150002933 1144366264 147999775.1 9371539.873 137823681 115729133.9 251874300.8 230362434.6 836408340 176454354 527543598.3 542124839 468653140 525677735.4 894296144.8 880985416 843254029.8 567427111.5 1775052541 1116347831 486082151.6 570481730.5 481713911.5 927971059.2 857303330.1 736759094.7 206478497.1 186730658.8 781160277.2 501199464 723663307.3 1177400759 598687654 1134227614 1697202798 1088173066 1656637821 517506457.5 832462065.8 372892038.1 1490032669 546739166.3 520213794.7 812228557.1 1158867143 1116541970 1530120701 1424014678 143339426.5 150097703.9 74826008.4 225837973.2 117977215.4 118363548.5 223252976.8 219277776 859938337.5 170352526.7 274626827.2 236522289 910115582.2 834794697.9 764464928.7 1036955078 484237920.9 580626205.7 1350579365 1257871343 1587477540 885709442.8 942687813.7 849247871.5 555646873.3 201314842.7 206469309.3 1149056792 1125104207 1038115909 415763911.9 966598238.3 1438320671 1654120876 1101183602 604029227.9 1122302779 1072151980 1285819879 754882854.5 686253329.5 1079203962 1242858037 1053670455 903209909.4 98320892.92 99092723.01 208571642.8 247014978.6 C04111 3-(Phosphoacetylamido)-L-alanine M+H Unique NA 243.0378 189 2 243.0534_43.7 45074460.78 45852851.35 27333996.7 27093280.36 7770277.4 8907014.498 1449670.018 1475001.382 42166720.62 2820600.994 9044309.458 4208931.8 25568719.97 4741646.948 7067071.208 13952552.2 2829674.907 2133152.268 980335.7999 8815884.097 2423901.965 2343024.095 2009006.13 0 7645707.152 5805422.423 19524611.57 2883439.754 4643928.122 2838616.038 6528500.343 8062021.405 2327003.613 0 5216887.279 1579645.968 15894304.79 3764995.763 4404523.468 15233449.57 5326119.074 4209184.624 1974838.954 988363.8773 5921867.767 10454302.57 32362897.29 32025458.41 42877961.12 43384131.76 37543868.81 35111466.3 6161313.118 6171245.202 2112809.403 4294399.835 19856285.3 3026841.939 6554834.29 11490562.97 4575409.575 4058927.898 0 3462881.384 2639721.799 3208359.415 4569425.178 5481518.231 8194115.564 4653003.303 9674664.273 2005716.182 5451278.4 5378393.002 4150152.276 16777733.83 1399926.572 3975790.227 5185190.605 6996649.228 5951432.035 13458340.25 8895568.064 8507506.883 3360160.294 41718005.43 7776406.899 3282320.958 3903706.081 5760413.167 3532894.458 4535380.181 6058853.255 7097587.416 41362882.26 40139659.51 48499166.67 43414213.71 37413631.52 37671231.42 3060028.046 3024757.955 2735990.839 1236134.449 13728370.22 1355035.523 1773887.412 258158.5475 3617110.932 35082768.19 13742994.83 1291096.665 1245416.492 2667133.666 988812.1612 4119748.449 4189219.535 8201024.593 7041715.921 2102718.05 3286980.882 3981238.117 1079830.924 11056948.86 11044355.07 22733596.73 1995425.9 26666772.18 20479345.41 16877004.96 2337279.06 6468097.821 27553743.13 5723960.278 23245944.43 2891418.427 2572816.964 4170896.268 3336285.792 1613643.828 3794175.289 5347940.359 34628529.11 33670944.83 44015659.46 36815072.55 34953590.17 33850741.66 5273184.572 5650906.577 3415555.935 4234655.751 2244413.988 4443149.786 4791791.976 3261100.325 4060864.191 0 24669914.88 6509692.939 5805024.693 5766669.619 3065436.046 3111756.194 0 0 4630750.58 5775457.453 5296918.141 4048924.447 6764003.655 8155925.822 2897638.266 3954470.191 4987814.11 17164227.11 2985069.905 3571238.128 6363823.251 5839825.269 4435196.743 4748079.858 4319693.148 13803231.6 5403298.567 5724810.332 6509391.538 34210478.01 33432823.48 42114971.67 55536004.96 C06328;C07102 6-Chlorobenzene-124-triol;6-Chlorohydroxyquinol;5-Chloro-124-trihydroxybenzene M+2ACN+H;M+2ACN+H Multiple NA;NA 243.0534 43.7 4;4 243.0619_191.7 0 0 0 0 4431106.388 5190312.001 0 0 632186.9734 2481278.433 1534819.502 1325821.691 1644358.227 1721451.209 908360.599 3335669.69 1420749.537 0 0 0 1875726.929 3749324.719 1920232.851 0 3847451.159 4075882.851 0 1034058.554 1589228.559 432958.3322 1159622.543 2403317.066 1152416.659 785069.3567 2201862.783 2344818.646 855557.2417 1047461.4 0 833495.5971 1162338.614 1560309.476 2529787.08 4092886.858 5589442.789 4398617.548 0 0 0 0 1287456.086 2367566.013 926334.8566 0 0 0 0 0 0 0 0 0 0 2039562.641 891536.1645 0 0 0 0 594149.4313 1132597.709 0 1218921.411 0 0 1878391.744 0 0 1284880.088 1980569.004 0 1386281.771 2790299.159 2467404.555 1644098.031 0 0 1241782.605 1557181.131 3561816.888 0 0 6632674.144 5966952.82 1670548.395 2052482.704 0 0 0 0 0 626683.5174 1843900.387 482154.8245 795691.1892 0 656996.5624 1243253.887 2194779.138 2439758.346 1597205.248 1629521.328 3151755.402 2658917.019 920430.5196 0 0 2790620.486 1580675.683 1573456.922 788623.666 380824.8983 1483809.012 244187.8514 1794337.725 3434463.273 1289187.581 3487494.738 5909368.288 3073662.072 5983821.494 1026691.051 1770878.983 0 3084604.758 1650182.168 1092950.631 1628134.154 2814485.835 3476351.228 5336197.758 4628673.378 558877.3436 0 0 0 0 0 0 0 2274298.843 0 0 0 1509037.5 3308175.128 3027674.003 1690084.664 499437.9748 1078099.09 2346572.738 5154842.634 3473764.667 2334434.526 1727493.907 3127732.292 1253510.138 0 0 3079846.907 4132606.581 2093036.281 670152.3151 2430243.782 5264228.672 5117801.052 3146295.622 1160274.845 3137466.359 3565470.234 3629411.157 1904096.73 1711986.99 3852634.664 3289385.935 3666553.685 1998426.565 0 0 0 0 C06855;C18687 Bretylium;Ethoprophos M+H;M+H Multiple InChIKey=AAQOQKQBGPPFNS-UHFFFAOYSA-N;NA 243.0619 191.7 3;3 243.0837_22.5 1528724.867 0 1299306.063 1237778.635 0 0 302069.2905 255409.2749 1030371.193 0 0 289252.1687 886600.1379 0 0 0 296950.5868 0 0 0 336960.2665 289740.6339 0 0 0 0 0 516938.5247 0 0 0 0 771666.3974 918430.1898 273165.349 0 0 0 0 0 0 0 0 0 0 0 1250797.821 1149744.888 8528539.301 0 0 0 0 0 4588408.595 0 9411.709174 0 0 1983375.825 0 0 0 0 0 34576.15295 0 0 0 0 22638.32988 2266876.384 0 0 0 5729625.5 2754927.075 0 0 0 0 0 2282391.494 0 5287634.909 11519882.23 0 0 0 0 50556.99997 0 0 0 0 0 2186312.727 3214607.41 2740024.929 2131796.946 0 0 2280278.994 3976553.286 4891915.209 0 3019430.705 0 0 0 4845301.735 0 0 0 0 0 0 0 0 0 0 0 0 0 4740554.635 4276744.821 0 1775417.575 0 3119556.445 0 2395505.554 3764198.695 0 0 0 0 0 0 0 0 0 3147793.727 2735790.049 3196825.838 0 2694897.32 3085337.171 0 0 3460488.769 0 0 0 2687560.184 0 0 0 0 2927916.333 0 0 0 0 0 1738324.072 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3417017.928 0 0 0 2265673.141 2669356.661 2071779.473 8880430.317 C07585 N-Acetylisoniazid;(N)1-Acetylisoniazid M+ACN+Na Unique InChIKey=CVBGNAKQQUWBQV-UHFFFAOYSA-N 243.0837 22.5 4 243.1069_190.4 0 0 0 0 6480368.761 6790540.029 213364.978 735584.6195 1360268.731 2664560.113 3087550.497 1386824.273 1354330.87 2886336.147 1056388.062 3519664.516 1861239.486 614601.3257 1360758.652 1100834.154 2257504.46 5062646.506 2204164.464 1402087.033 6816165.167 7206723.769 0 2080713.993 2835054.007 2302627.093 1968202.513 2058885.45 1930273.588 1254477.789 1993011.116 2002799.694 1770539.914 1798568.968 873377.6374 2119574.963 1158200.592 3578138.959 4236622.929 3654829.276 7050017.717 6622729.572 0 0 0 0 4466253.605 4138025.02 1158983.284 1522091.546 2311192.228 0 2317729.038 880288.5705 1730895.694 1741710.242 0 1822111.065 5253409.429 1403994.757 1425835.343 873144.4779 0 2393543.088 0 1199087.23 1105039.169 1772284.127 1276539.691 1265618.966 1860394.89 2976598.936 1174632.783 0 1342913.456 2185818.841 1322010.77 1721143.784 3740276.196 2646879.553 2250636.202 1692737.901 0 1213711.211 1919920.651 4498985.566 1150943.59 2544334.287 8058856.017 8748435.327 3952122.367 3694081.298 0 66288.44369 389922.8202 0 849557.0129 841488.4526 2579122.06 576797.6947 1583717 1559952.708 1447925.477 1110320.738 2889677.809 3354108.493 2907652.597 1697342.373 7471876.905 4128049.096 1561670.957 1817234.464 1401543.542 3169624.746 2989117.176 2386922.955 696071.565 622538.674 2581700.582 1550456.178 2319864.846 4329094.818 1866843.226 4119977.78 7092444.211 4262721.529 7251376.063 1861456.531 2646783.233 1175155.824 4848526.472 1785377.728 1699834.546 2626689.224 4316126.882 3129123.485 6831679.108 7034588.679 579667.4143 561777.5969 355934.4635 0 0 0 0 0 2723810.29 0 91755.4846 79775.22555 3389454.195 3388858.851 2537178.298 4007496.294 919181.0963 1694750.969 5519444.645 6179228.135 4491344.489 3109496.462 2441345.38 3307990.737 1517116.76 0 0 4858722.661 5532064.101 3876712.919 632387.8372 2437099.127 5687732.312 5553158.051 4672587.38 1558245.385 4897527.053 4299973.963 4564536.922 2521758.128 2431842.62 3986764.393 5373214.226 4450525.939 3411059.325 0 0 0 49715.53496 C01298;C17230;C17231 1D-1-Guanidino-3-amino-13-dideoxy-scyllo-inositol;Amidinostreptamine;2-(7-Methylthio)heptylmalic acid;2-(7-Methylthio)heptylmalate;3-(7-Methylthio)heptylmalic acid;3-(7-Methylthio)heptylmalate M+Na;M+H-2H2O;M+H-2H2O Multiple NA;NA;NA 243.1069 190.4 4;4;4 243.1088_106 0 2391035.32 1788108.931 1812385.956 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1673955.556 1701522.843 2411334.138 2404087.576 1942251.844 1913283.223 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 740266.5338 623199.7456 579104.2041 613421.2364 1204816.646 0 0 0 623464.2149 0 715473.8231 626256.089 639041.0562 1000414.063 0 0 0 599540.3116 579188.1717 665542.8211 585175.5736 623675.3714 777773.1914 1918066.899 1872570.565 2311631.474 2121190.312 1615419.838 1810169.47 0 0 0 0 0 0 0 0 0 1759157.381 0 476555.2209 1095826.03 529428.318 0 664251.9825 0 0 0 0 376277.7151 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 658695.5424 0 382055.9519 1375648.67 1423864.226 2088809.133 2021097.921 2066992.789 1631660.515 0 0 1068537.063 0 497792.1709 964026.1236 1047061.609 479863.6869 0 0 0 0 0 0 0 0 0 0 461531.8408 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1610945.631 1707571.822 2299711.708 774180.8347 C01298;C08178 1D-1-Guanidino-3-amino-13-dideoxy-scyllo-inositol;Amidinostreptamine;Hydrocortisone sodium succinate M+Na;M+2H Multiple NA;NA 243.1088 106 4;4 243.1204_93.8 481685.826 0 0 615582.8325 0 0 446218.2667 423835.915 0 788431.4846 0 0 1757959.91 552359.3718 753539.4325 0 784783.0514 404831.8724 0 0 0 0 408080.1563 0 0 0 0 493236.6208 0 0 0 0 615615.8659 0 0 625007.893 0 466561.8018 663347.718 0 0 0 641583.8639 837665.1847 0 0 274899.9277 0 0 366746.7021 0 753681.633 480015.5993 663059.1966 836943.9366 0 180825.4476 0 746212.6638 207566.3831 0 0 0 1570306.095 417334.1283 602898.1277 0 799987.4688 0 574834.9336 561117.7738 737659.4803 796894.025 444388.5579 301495.7864 533031.0016 803279.9116 834753.2503 721576.5905 995795.8602 0 0 478293.8338 688711.768 834591.4104 0 662272.6319 282920.2222 615339.6192 113207.4815 409420.3822 772923.0421 700122.4259 567440.4712 281101.1263 632094.0127 775487.5825 317083.733 356365.2268 570688.4406 339120.4194 683461.7958 847856.0127 637787.4067 394006.0512 554932.2061 644004.1903 710967.07 598484.1316 640808.8596 604411.9876 454232.7478 0 970868.0534 924823.9412 715443.0275 788372.6717 0 0 509216.116 330622.3738 401124.058 621003.1708 614645.8328 517112.6636 859448.8601 562894.0974 636743.3951 1212206.742 0 944590.5354 786866.9717 1500054.955 527600.2513 0 300747.037 630825.9643 647497.0121 448174.9489 399061.5394 676557.6922 332491.4672 955013.524 182398.4217 692618.1198 536816.3706 762282.2535 529561.0975 602097.1279 606449.2752 0 429780.3054 431305.3905 631032.1725 0 681152.1209 836064.1665 0 1088852.872 565586.5804 0 0 0 0 0 444358.3832 340567.821 385076.1245 553861.5245 746136.7928 1053084.081 0 436168.3805 693492.2213 0 1098564.873 499759.7625 705729.9352 599270.6103 806074.397 681251.6027 0 592384.5816 506049.9895 241450.362 577610.9894 0 823847.5107 593173.5376 497099.3504 371924.1946 C06810 Acyclovir;Aciclovir M+NH4 Unique InChIKey=MKUXAQIIEYXACX-UHFFFAOYSA-N 243.1204 93.8 4 243.1349_92.9 439304.0668 593252.0335 606424.4243 520913.4904 0 631312.2252 545379.4549 534605.9014 834523.3888 408116.7343 344362.1939 521226.536 394552.1526 406963.0078 326425.7176 0 358139.0537 380266.0158 552276.5201 0 0 304536.1914 295471.7414 0 0 0 824091.3024 753966.9242 0 0 0 0 430355.751 0 0 748764.4119 372639.2363 756116.9026 395129.4238 0 0 533967.5713 298760.2155 477932.5545 0 0 801925.3115 710879.2374 1036141.991 413206.429 501916.3608 531059.4627 335925.2375 342686.6615 1040745.24 0 133204.768 0 495063.6108 568036.3994 491152.4658 299604.6937 0 0 676773.5295 833897.7827 0 1209321.116 560079.2849 507255.3253 237051.936 951840.0809 504721.2859 510748.3909 895798.2706 0 533244.8965 0 463100.1222 0 0 436584.4471 773393.7789 744023.9081 754140.481 0 0 754651.9479 621959.9821 681478.778 721934.7619 681731.7284 764696.5732 625937.5085 506828.1751 633329.7623 475845.7712 439531.452 484697.3756 440615.7684 570965.5877 253005.7518 0 386865.567 858961.9347 299825.2579 882911.2946 1546673.66 467145.1635 1279320.465 525054.356 760987.2515 0 633279.6561 474291.4463 381348.3101 610039.0883 1005810.585 680843.354 836586.4281 443759.3292 136158.5418 765077.0378 0 0 0 682455.4774 0 426834.426 634133.8742 247182.6539 0 826112.4101 678638.5242 0 474747.816 635029.3919 639919.3399 586722.14 725324.5637 419310.8648 419412.9181 412292.1486 499947.6478 333681.7616 450317.0179 385863.1861 314738.0086 527185.7705 207193.5921 559616.0489 164394.2799 738658.9771 0 698457.347 432202.2883 518044.646 0 0 688105.6686 0 0 0 0 0 0 810671.5545 369437.6102 535755.2917 625117.4427 884310.4658 0 632860.3087 443891.2919 0 543365.5382 422777.626 979903.8467 723934.4396 369066.351 1174914.125 0 583095.9258 810042.225 473234.3467 548413.1911 425272.3063 634163.4886 556371.8703 741561.8916 898939.1701 C19250 Hexamethylphosphoramide;HMPA M+ACN+Na Unique NA 243.1349 92.9 4 243.1829_43.4 0 0 0 0 0 0 3218264.818 4851891.425 5237638.989 19410333.3 12804264.76 21890158.74 6241148.625 12818722.41 11274663.51 10337137.2 13433710.46 11883171.59 12194596.27 18299938.66 10125219.21 2823222.576 0 10673307.15 0 0 20560376.97 25142775.01 11441139.38 23153571.64 21163427.36 16847171.77 7904123.858 9376315.523 8843972.9 4162457.967 14408758.93 1384297.417 4201351.992 2172607.926 7406788.128 11665618.52 13521165.49 18109239.3 0 0 0 0 0 0 0 0 0 0 11055011.86 9997255.999 10272513.48 14477751.19 16013487.61 10940480.19 14973515.92 15157365.23 27991757.21 9652463.212 12772954.33 12004053.81 23031193.16 10695918.36 30878748.88 11360506.42 11125719.59 9794200.726 0 0 14533435.05 14136500.19 12235530.88 5983901.718 6600013.756 14338955.72 11038977.87 11113256.97 15396122.84 8071600.252 7364610.459 11957520.69 16408500.26 19494358.77 8544098.643 22274207.93 3646243.29 7711472.108 621324.9073 0 0 0 0 0 0 0 0 0 13341427.67 8602766.465 4636895.956 9908903.609 12528132.62 7203343.179 24812570.04 16969217.76 11943464.27 8387253.263 8179721.626 20660057.12 7200045.455 10458671.74 10148764.96 21908216.8 12373524.4 15910444.49 0 914884.4095 7334005.343 18020835.49 19680527.57 16428623.78 7606725.535 13885610.8 14490410.66 0 10569639.55 10801925.06 20080236.08 8257592.892 9043234.323 13534009.8 21137217.96 17797677.23 5870903.935 18762617.47 1491171.849 0 0 0 0 0 0 0 5442520.571 5152839.271 12751610.27 16640329.94 8520740.439 16553835.36 11974962.69 13727902.16 8764519.988 6860616.41 14570018.4 12220229.42 13594233.76 13162523.76 11814559.98 7052591.826 6495673.387 13423574.7 11045488.46 4931485.317 5579251.234 14252591.7 9266632.847 8954906.014 5762505.063 7876791.79 5845257.065 8330000.599 7083214.262 13637684.42 7283426.53 8552103.58 9025776.854 52801487.88 5061708.4 13278902.63 11022591.9 4952279.59 0 0 0 0 0 - - - - - 243.1829 43.4 4 243.1957_11.8 222321.7838 0 0 51262.00378 0 0 31331.01218 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 46320.69908 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 65099.53219 0 34520.82595 379731.7778 338234.9312 318509.9852 339986.5068 380896.5113 242134.35 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116322.9956 13769.38828 0 0 226325.9742 220331.6807 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1224363.821 46426.67988 0 0 154054.3183 154121.1136 143674.1058 119365.447 155245.7519 149860.629 0 3114196.934 0 109993.3486 0 0 0 0 0 0 0 154450.5395 0 161264.2995 0 0 0 0 122065.659 293682.9223 0 0 0 0 0 0 0 0 0 0 0 143467.8771 0 0 154632.2412 0 0 0 139253.0711 117628.8731 127772.2196 141784.7449 131465.4346 68216.61099 0 111939.739 853179.8659 844481.9127 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159638.0083 0 0 0 0 0 0 0 0 216922.756 193626.5703 0 0 1371304.624 C07471 Methacholine;Acetyl-beta-methylcholine M+2ACN+H Unique InChIKey=NZWOPGCLSHLLPA-UHFFFAOYSA-N 243.1957 11.8 4 243.5707_106.7 0 0 0 0 2118787.128 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1456041.051 0 0 0 1780242.06 2478706.058 0 0 0 0 0 0 1535095.294 0 0 0 0 0 0 0 0 1553940.246 5424239.634 0 2304479.632 2185867.522 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5050246.815 7182491.235 0 2591375.68 0 0 0 0 0 0 772120.4627 812602.0468 0 0 0 0 0 0 0 815350.3065 1657685.962 0 771060.561 0 0 1238113.635 491600.7156 883627.0784 1220934.395 2000248.894 7734372.634 1055568.292 0 817325.0332 0 2752469.447 1117815.083 1004280.019 0 0 843113.2477 493833.7072 4090479.564 7204070.244 693820.2116 2090490.657 12665000.02 8854788.213 9703303.948 1362702.696 4843546.951 1299566.923 8170396.501 555561.3883 656401.6892 1248172.419 2175543.896 2670536.461 3553774.527 3549910.231 0 0 0 0 0 0 0 0 1974506.207 0 0 0 860839.2729 3859784.069 0 2193780.004 0 1177129.736 6712672.697 9936522.697 7771878.751 3686031.635 1172068.263 3955697.686 0 0 0 6915431.623 7144372.782 1146590.28 0 3827601.19 9012341.288 11706664.49 5892944.844 168635.3881 9959770.987 2886313.455 6228212.719 2391693.452 574814.7073 0 2836082.743 2401642.928 1779532.147 0 0 0 0 - - - - - 243.5707 106.7 4 243.6843_44.1 0 0 0 0 0 0 0 0 4879239.885 7200644.698 2827187.99 5870755.273 214202.634 5253864.504 6457701.72 1065803.351 7789504.843 5648616.956 4843148.27 7552061.532 2444540.974 1000636.947 1981727.498 4728988.651 0 0 7528243.87 8765210.445 4331658.745 5187532.8 5756440.891 6300528.617 933689.4437 2436082.951 6547852.805 6683043.416 3573617.886 2902346.852 894336.747 2893763.873 2241567.145 1931876.023 2930641.909 4185466.093 0 0 0 0 0 0 0 0 1149887.813 823140.1086 7199929.735 3152445.122 3741829.853 7155796.151 2488527.065 4907079.124 4346719.781 5094752.027 10232930.44 2751724.438 3813541.827 4257347.847 6064676.601 4054740.388 9252712.19 3746094.704 5470778.795 3189219.223 2637332.092 1569444.7 7135800.41 7614024.355 5746079.855 3798213.377 5396394.248 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1426138.552 1278247.498 1008664.028 758921.2036 1044470.851 877510.3419 1359430.233 939208.3973 1555623.111 1590162.45 562253.8423 1233853.886 1194407.574 556261.6902 1238252.218 1566211.948 1243682.233 2044683.296 1817473.696 1488935.779 553156.3554 0 0 620744.7729 651200.0392 463832.4068 453716.5459 1067451.88 0 754626.8405 909183.0179 955307.9037 1024262.185 834204.8652 1208315.322 1007330.092 1285795.921 1874029.851 970916.0469 1234675.786 1110625.101 1648464.96 1509109.495 819328.812 702446.7425 601425.1502 1605848.642 1205354.416 1595627.508 980257.2263 1960351.783 2194719.434 2139097.067 1395176.278 1471974.208 1405476.567 1205764.659 635476.5778 1215391.925 1296236.843 1396814.44 1127902.345 1405263.208 1765119.608 978965.8227 487794.4927 0 413524.1207 - - - - - 243.986 278 4 243.9962_47.6 5168091.001 16773037.74 3971970.307 4025358.887 1400173.738 2037337.783 1645867.122 1575537.249 1591067.097 3723903.989 3103090.532 2524949.41 3509835.055 3558901.774 2909704.604 4913731.022 4627298.398 2496395.919 2897065.82 3804300.466 5794912.664 2542160.764 4382698.454 3134398.738 1381392.158 1817395.674 5503148.746 4550901.381 5559416.515 2807796.464 4829687.398 10516539.76 5825140.623 6068360.351 5472130.835 5973628.19 4100318.949 6228029.514 4290802.818 3900287.928 2510492.77 5277808.049 5105814.587 4883246.636 2118733.574 1821031.386 7029431.774 6181720.148 14601896.12 7219944.665 4961962.827 4854088.185 1504745.262 1623776.411 2818409.426 2738524.36 4335141.527 6882481.665 2000977.417 6062191.781 2073241.369 2350741.585 1272580.899 1785754.402 2857364.387 1818431.25 2742453.336 5476402.677 5270712.329 4133956.268 3072185.223 1850878.135 2191743.497 2019562.198 4931212.312 4747700.916 2538446.639 3144079.996 3135794.427 7255819.693 4820221.987 4065576.95 3046658.906 18552444.23 4768084.502 13161002.13 3600266.151 6423091.83 2981197.275 5936098.099 3018162.998 10496468.83 2705695.577 2705047.622 6985985.278 6714186.031 10772233.84 7301272.359 5003381.444 4973660.585 1363234.894 1453001.403 3496937.865 1874295.148 10383835.68 2610561.645 2376479.406 2030758.286 2127619.796 789903.9772 16203850.84 2323806.658 3756041.756 4351367.176 4362339.845 7392942.77 3400959.738 5076353.605 6297340.359 2805215.139 1431324.132 1589416.377 6849984.77 5457864.63 9957380.339 13373488.66 3162902.28 3202457.038 11203072.03 8121631.175 2316845.174 4540265.232 7355891.962 3750522.301 7020034.757 4375228.579 6438196.307 6524217.37 2878591.73 2730509.852 2369312.472 2051370.273 5588237.986 5367668.592 7950201.26 11081759.06 7473791.223 6404096.151 1339615.894 1343428.496 1150803.344 1921522.282 2746784.613 3318956.735 3395763.484 4111442.63 1196540.458 2061809.774 4686752.817 11202770.28 1388237.623 3803514.663 656183.8373 691176.8695 763033.7526 3529615.535 5011605.409 1753469.047 1723076.845 7020737.053 5106555.876 5161462.064 4506700.926 4209099.212 4611645.265 9758285.847 3710839.81 4683564.786 4912273.889 8481364.403 5340543.606 14838951.74 5123155.362 3090826.945 3719942.263 2668233.408 2049301.685 8004875.941 7413132.096 10771068.5 6420458.843 C01102;C05702;C12147;C12215 O-Phospho-L-homoserine;O-Phosphorylhomoserine;L-Threonine O-3-phosphate;L-Threonine phosphate;O-Phospho-L-threonine;Iminoerythrose 4-phosphate;Imino-D-erythrose 4-phosphate M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=FXDNYOANAXWZHG-VKHMYHEASA-N;NA;InChIKey=USRGIUJOYOXOQJ-GBXIJSLDSA-N;InChIKey=PXPUXFCEGUOIKX-PWECYVOMNA-N 243.9962 47.6 4;4;4;4 243.9973_113.6 0 0 0 0 19884109.49 18057861.65 1727643.713 6805151.079 8193807.293 19425218.98 14085270.13 8381181.61 12781164.45 11361106.91 2481520.132 19275759.07 8035727.273 1362208.674 6160861.65 3839843.697 7198376.195 24478582.54 3704892.268 1567072.711 17766075.54 14329093.49 3868288.49 6202843.794 9062813.584 7757921.554 7166252.927 5462733.285 14981813.24 5380891.349 8861894.098 11556170.53 8248764.623 7288573.414 1503635.971 2696285.255 3499884.719 16976782.58 18785963.73 11618551.41 21470229.02 17984550.71 0 0 0 447472.8781 0 0 3572898.792 4183915.444 11939114.99 3937112.225 5790111.003 8913070.333 7419983.624 8745096.11 1865502.842 3237235.93 9559748.792 3082008.336 5740176.844 3830445.64 4451998.58 7157550.552 6311473.854 7383201.976 4739492.622 9978445.189 2639774.736 2041772.692 6382175.444 17761680.86 7594872.5 2844722.3 6721953.844 13790829.61 5417601.943 7020372.451 18308877.32 28017480.9 7204384.365 21079318.47 11773503.68 7842335.887 7581144.909 28772486.63 5290367.445 10573983.58 19472824.61 18417717.08 194706.6272 0 0 1683193.4 1694330.816 1683109.833 2386496.721 2502336.64 11890398.85 3285580.078 8963840.056 5030369.995 5834028.147 6061060.841 6407278.871 5382576.348 9714903.379 4833193.433 21482736.16 8190421.622 3805284.68 5104558.79 4541373.085 6385492.016 7116584.215 6253286.68 2201114.876 2209857.072 7197926.064 5637333.259 16019177.96 17729070.06 6247261.642 9268687.528 45639054.35 25894585.2 20740492.57 8802286.291 12257117.08 5395369.759 16140562.61 5265429.772 4567316.094 6145500.969 7546700.968 7753226.614 8528902.177 7976758.265 1733582.062 1699173.313 1697849.668 1311793.745 1402614.851 1344988.032 1561794.609 1609393.975 8725420.827 1943333.229 2072861.002 1847282.028 6105222.855 13401005.49 6156607.788 10035720.81 5000448.415 9497535.012 15245998.93 21545825.56 19211277.88 10867608.66 6422677.584 11350997.57 4000273.223 1610542.03 1517489.843 15751338.94 16350816.52 7514727.35 2241384.819 11047139.79 17400588.06 39482401.87 12387792.6 5325818.637 19941986.1 7955904.25 13186622.72 7501938.83 5538536.967 3784669.384 6756785.322 7119931.706 6132253.882 1312739.029 1277677.231 1311178.04 1242621.64 C01102;C05702;C12147;C12215 O-Phospho-L-homoserine;O-Phosphorylhomoserine;L-Threonine O-3-phosphate;L-Threonine phosphate;O-Phospho-L-threonine;Iminoerythrose 4-phosphate;Imino-D-erythrose 4-phosphate M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=FXDNYOANAXWZHG-VKHMYHEASA-N;NA;InChIKey=USRGIUJOYOXOQJ-GBXIJSLDSA-N;InChIKey=PXPUXFCEGUOIKX-PWECYVOMNA-N 243.9973 113.6 4;4;4;4 244.0159_89.5 1023900.097 0 348824.4473 59242.63453 0 0 0 0 0 0 0 0 3895840.286 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1306771.501 2517738.451 2142059.615 734818.1126 3703894.875 1659855.974 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 569684.689 489393.6254 418847.283 429962.7413 1453726.33 2527400.815 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3095703.145 0 0 0 0 0 0 0 0 0 0 0 0 647411.9097 616666.9633 364847.4348 843543.139 2124265.482 1890738.773 0 335266.0465 1078140.741 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 771406.3396 1373237.01 4597591.17 874927.4017 C04078;C18891 Methylmethionine sulfonium salt;Methylmethionine sulfonium chloride;Vitamin U;Quinmerac M+2Na-H;M+Na Multiple NA;NA 244.0159 89.5 4;4 244.0228_78.5 0 0 0 586259.8469 874420.7749 632975.9428 534009.3405 612316.8985 872569.756 606887.3102 973070.0549 2564951.872 2279207.567 851765.7412 1321258.658 1297673.999 998792.9857 521620.8349 789237.2838 773650.6932 791568.4019 864827.0239 1073477.626 1842431.943 541122.8034 607508.1801 1299219.287 3474715.83 1451379.627 1178221.209 988939.363 1067630.933 1074868.704 1161371.04 755606.1565 0 1098276.308 1709408.877 836344.1112 1500975.646 1358757.12 2050955.213 0 1152233.366 752295.1861 639548.1603 310682.9583 0 0 0 0 0 0 281169.6737 1579895.363 730395.8099 671435.0253 654883.6784 689034.0456 765738.8644 957551.351 704966.4561 1126458.988 650870.7848 1094915.299 537224.8157 456082.1494 855555.6773 1028105.056 1644608.998 644151.8047 460743.6126 305370.6121 360857.9971 1104404.256 1105373.117 741536.0345 794221.4976 816319.5234 1097903.007 1196521.327 799850.5612 1377326.833 2493328.628 1126061.355 3817719.686 1427129.251 1161192.143 1281367.523 1728414.457 1083652.128 1775937.423 1136608.704 1165849.403 479888.3976 393933.3695 775952.6809 0 0 0 421127.0918 478119.5561 1741346.788 1137642.228 3053196.566 1425139.725 1881134.522 1278009.688 1120997.208 915624.0509 2396252.414 1418612.381 1149217.799 1291384.489 1538100.65 1698011.312 1382726.665 1666785.985 1408208.453 1494538.07 460209.8834 400069.1057 1557388.754 1672064.027 2095208.546 1452581.477 1519646.919 1239140.908 2067951.457 1937598.279 1343168.443 1389722.215 1411417.268 816176.0859 1752427.966 539272.598 699264.0792 854474.1694 766805.4026 550482.454 502412.9953 400550.4053 0 0 0 739235.7954 697059.2417 624694.3203 709816.367 739374.3167 908094.6764 963328.5661 877298.8149 942915.7024 1082102.744 1158878.885 981483.1432 1470521.482 1088496.183 1297991.544 1000129.129 1309051.54 2546449.897 1071182.367 6104396.908 903258.1383 935659.188 644549.6847 618096.5135 907160.1456 1112917.628 1330190.665 811899.7082 1003768.97 879470.5259 1183418.365 1553996.882 828409.3452 893486.7802 1004401.096 899015.4369 1939628.124 843187.4665 964353.3308 1172263.745 782654.8946 669182.5695 589485.7762 638319.1545 603185.4802 690097.8167 C18983 Ethoate-methyl M+H Unique NA 244.0228 78.5 3 244.0286_64.4 3835452.632 4020938.323 2064661.106 1630673.019 7120023.263 7368781.79 4205787.934 5385402.215 6548296.187 5353631.448 6139196.187 9005515.537 8240463.935 8991053.85 4601458.539 7179414.934 4759805.284 4762802.735 7421929.448 5525623.065 9116450.806 7068032.45 6042898.165 7152496.638 6691548.122 7005282.598 5581111.027 10164064.13 7736618.97 6141451.114 6127164.248 4908698.784 6751441.34 7524570.906 6720991.521 9051802.321 6053751.082 8447666.92 5601000.281 9322068.948 4270925.029 8507412.298 5221986.784 7185645.641 7513978.926 7270650.184 1803972.648 1571200.405 6086870.703 4067310.094 2087952.399 2131979.844 5719366.404 5702221.357 6994412.664 7656697.555 4826599.257 4724365.719 5379573.399 7587724.592 5491469.54 7811777.455 9594286.865 6193576.592 7332353.918 5406943.045 6065713.728 7309272.263 5614059.188 7449620.171 8325135.686 4733921.736 5981468.232 5316673.735 6591970.541 10687456.65 6086123.823 7635772.528 7191359.922 6999984.873 6031380.377 7525036.716 11462977.96 7940620.699 9141352.26 5543453.874 6341936.066 5457667.386 4400526.287 5890036.171 7298273.534 6202637.056 6848059.629 7100490.549 2007869.276 2242936.787 4276215.697 3848269.689 2443623.364 2302855.691 5431318.858 5266791.836 11652281.79 9712586.27 7565725.255 6361521.701 7503786.052 6950172.906 7425347.894 11521609.31 8281143.761 4919448.957 8184305.959 8759388.914 7270852.046 4577178.675 6130308.87 6267397.374 6831619.413 7182030.411 5248974.883 5205764.824 6523040.833 6802519.656 2689790.858 6303625.666 6905454.225 7743470.269 7325342.861 6491509.445 7017799.851 6997843.343 7413261.077 4395860.038 9114383.377 6018910.518 5922133.236 6256702.232 6190174.301 6306841.431 6775371.169 6272217.366 2184955.35 2074421.532 3387930.077 3581792.216 2434171.489 2344397.673 5549737.403 5426872.087 10119513.78 6381629.996 5903682.765 4995267.868 6338669.407 6251745.488 7677485.915 7807310.156 7236909.795 6895845.494 4657052.783 8632750.812 4468824.709 4958579.437 4176205.942 8311228.568 7452132.903 5392282.434 5233944.576 6366021.955 6128326.196 6271053.63 6026103.401 7641927.569 8436550.516 7254266.25 7077441.853 7915436.7 5365872.021 7242279.997 9031381.002 7563083.467 7244172.438 11485181.63 7862863.41 7312527.418 6908316.264 2169312.495 2055591.027 3817393.963 4048720.184 - - - - - 244.0286 64.4 4 244.0346_197.2 3247421.377 2018126.143 3456787.368 3525891.534 31673681.11 31776373.8 0 2490839.982 6986479.72 13362211.23 13750924.45 6077336.855 5718950.478 12149911.88 3429917.614 17058482.45 8974010.411 1729031.466 6067451.817 3750138.501 10465700.34 22881815.09 10545645.74 6100249.345 33953552.68 35870342.66 3185891.181 9652455.771 12958538.88 9620189.633 10342837.89 8407244.694 8826390.572 5356316.526 9685696.633 10183545.72 7343137.935 7694809.094 3548857.443 8552130.178 5185717.202 17067920.86 20303423.63 17040732.37 42551546.29 36350512.97 4739873.117 4357652.563 3616858.858 9317647.835 35163123.79 36030683.19 5016520.247 4549873.494 8596535.133 5089521.518 5402119.565 5486878.082 5265396.59 6029800.17 3389125.605 8655006.098 23838898.44 7062978.236 8595794.035 4902818.215 4814025.279 9932395.874 3774484.827 5581183.284 5147443.027 8735114.891 6265462.851 2675883.265 3068903.503 16680525.42 5202659.807 2459428.257 2861874.978 12940292.01 3058442.403 5524777.827 20319766.66 14491957.67 8351183.199 10289655.49 7008025.468 6719629.276 8985670.663 22036477.91 5272474.605 10855446.94 37275819.36 39010041.77 19461826.93 17480054.13 5563246.597 2421120.361 2890102.156 3718922.243 1294233.26 1284448.928 14807981.63 2270299.043 7454676.733 1394121.66 4054688.872 9777260.569 15703015.82 18442390.42 11821159.46 8145361.149 36621858.95 0 1977384.378 0 0 7436696.923 9282417.201 14043107.12 2542681.748 1156802.452 14055499.58 0 13872746.76 11913434.09 2166236.518 0 34834699.58 20727587.18 31699417.69 6098705.319 16073542.73 4106726.432 29362317.47 11719293.86 2289988.527 8943839.987 16824174.46 21183776.04 17543284.73 0 1205718.748 1023753.123 3501102.659 1630919.432 2252436.469 779563.0947 1039676.378 257601.1904 14457942.94 104212.4831 0 298330.4874 17081530.47 17139125.92 0 14958343.82 0 4893609.407 24774908.26 27864876.41 23543978.27 17648724.31 15749279.8 17975440.12 0 286611.7535 281994.303 18738268.63 14484863.03 0 382511.6851 3431490.69 27789683.19 26920905.17 22549194.83 5510579.12 15391919.55 22182788 23148443.94 6091197.233 9221228.542 14044332.46 17268284.67 11336915.78 13759622.43 704010.9473 681605.2946 2515908 2849277.915 C04111 3-(Phosphoacetylamido)-L-alanine M_[+2] Unique NA 244.0346 197.2 2 244.0412_188.6 6378867.774 2331195.865 4742738.836 4908154.065 89275864.63 89076146.69 10186833.34 18011344.31 29261096.1 43052422.65 44213441.54 28165871.07 25592528.01 46753521.31 19979721.15 59151899.41 34005023.12 17020674.7 25692151.94 22202427.62 41164612.27 68061240.68 39355924.81 27195774.68 94520204.96 94568203.46 19731149.44 37640369.46 46011403.1 38330084.53 38203395.34 33383590.15 36358889.65 25864948.62 35755492.5 35207772.78 29346124.89 33247082.03 21161197.87 33719017.49 25838575.46 57059799.58 61670039.97 58655730.11 114535358.1 100225099.7 5557995.421 5347331.418 3250009.995 9729126.294 61198353.27 62256967.86 23192130.6 23318489.81 35344682.28 16806092.56 31217034.67 21240100.96 24484345.53 24936934.53 11228718.93 27328031.01 82774605.18 28492173.43 33741647.59 10550563.43 11514838.27 38547046.64 16466525.72 22741645.44 18769958.12 30961479.56 20910178.18 20055372.47 31105695.73 54262056.16 28717781.32 16200502.63 24804285.66 38241941.68 25540996.25 31063526.58 66135998.63 45961329.19 39988803.53 28930162.02 29856905.77 23938813.32 34475690.02 76595049.44 29441129.28 46194644.35 121788048.3 130338678.8 65989067.65 61397666.3 8977743.072 342895.4004 5683346.144 5185548.017 11276870.86 10647157.85 40305615.58 7364641.723 24249886.21 25112595.58 20087364.25 21622156.56 43284474.33 43586755.6 43447210.35 27491832.23 98020242.37 58794947.09 24679541.11 28212666.38 22366001.49 46399521.93 43542573.59 36936261.1 10066764.45 9070733.195 38330083.01 23691187.31 35691499.98 59396660.32 29809617.87 58694339.84 97787505.92 58799378 94073543.4 29321556.45 41299288.43 17521946.29 82620500.01 28125003.65 26479506.43 40468767.47 63357201.75 59764948.57 86725460.44 92516523.5 7339909.583 6993709.649 3648120.214 6111288.449 925646.1641 951875.8488 6549185.824 6469276.179 45099675.57 3815386.183 9312989.978 10363196.37 47014832.56 49765028.97 42794156.93 59421684.29 22093802.69 29210253.41 73594376.31 80137840.7 67214143.83 47044917.83 43529380.09 50772392.37 30173232.59 6248671.126 6186805.344 69936663.85 67886284.51 57361337.14 18437038.95 52335846.44 80132855.45 78071835.95 66737719.05 29854656.39 68920250.26 60491680.04 67803773.97 42003531.93 38976004.57 63564981.19 75294295.74 65423867.81 54115753.88 252079.4177 226140.7485 5093764.93 7932840.425 C04111 3-(Phosphoacetylamido)-L-alanine M_[+2] Unique NA 244.0412 188.6 2 244.0566_45.3 3788505.096 4457813.101 2366430.898 2336220.768 0 0 0 0 2750428.683 0 526148.9301 3382707.374 2430879.746 408102.1335 186283.9647 860612.9101 0 0 0 0 0 0 0 0 0 0 0 5723021.764 2750202.818 0 0 0 0 0 0 0 2261904.273 950217.9498 0 2624431.957 0 167870.1505 0 0 0 0 2795898.912 2609040.436 4106804.096 3545426.081 2792644.015 2991649.093 0 0 0 1787365.122 1323978.673 0 1869731.559 666450.2373 0 0 0 0 0 2143698.484 1511852.243 3401954.217 4475012.21 1590474.81 1586966.022 0 0 0 0 3315148.997 0 0 1595803.868 1784530.579 539923.31 0 607834.8044 2053162.796 0 3730847.762 3145242.387 0 2140724.604 1459214.926 1770354.957 4743349.444 0 0 3338004.56 3298108.156 3921663.083 4194028.37 3693436.233 3462715.946 0 0 0 0 1770547.4 0 0 0 1672980.806 4782409.417 1318210.076 2730812.779 0 0 0 1064930.487 1150285.794 0 0 0 0 0 0 1222688.017 2001353.012 3075006.055 866199.3543 2853434.741 1834235.441 1559029.343 0 800248.77 2840214.25 1273822.246 1426868.525 3174882.551 1396367.048 657766.2687 799511.0549 0 0 0 3592753.435 3644269.381 4471906.49 3738833.116 3665439.76 3747401.122 0 1199903.826 1725300.98 0 0 0 0 0 0 0 1411971.773 0 526270.4097 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1755315.03 0 0 0 689174.1047 0 0 0 923382.2023 613433.0183 0 0 3542589.225 3561635.318 4189857.007 6282212.516 C01179;C01197;C01405;C01481;C03494;C05350;C05657;C06605;C12623 3-(4-Hydroxyphenyl)pyruvate;4-Hydroxyphenylpyruvate;p-Hydroxyphenylpyruvic acid;Caffeate;Caffeic acid;34-Dihydroxy-trans-cinnamate;trans-Caffeate;(2E)-3-(34-Dihydroxyphenyl)prop-2-enoate;Aspirin;Acetylsalicylic acid;2-Acetoxybenzenecarboxylic acid;Acetylsalicylate;Caffeate;Caffeic acid;34-Dihydroxycinnamic acid;D-Erythritol 4-phosphate;L-Erythritol 1-phosphate;2-Hydroxy-3-(4-hydroxyphenyl)propenoate;4-Hydroxy-enol-phenylpyruvate;6-Hydroxyindolelactate;Aminoparathion;trans-23-Dihydroxycinnamate;(2E)-3-(23-Dihydroxyphenyl)prop-2-enoate M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+H;M+ACN+Na;M+Na;M+H-H2O;M+ACN+Na Multiple InChIKey=KKADPXVIOXHVKN-UHFFFAOYSA-N;InChIKey=QAIPRVGONGVQAS-DUXPYHPUSA-N;InChIKey=BSYNRYMUTXBXSQ-UHFFFAOYSA-N;InChIKey=QAIPRVGONGVQAS-RQOWECAXSA-N;NA;InChIKey=GQYBCIHRWMPOOF-YVMONPNESA-N;NA;InChIKey=XIZOTXGJXSTQDI-UHFFFAOYSA-N;InChIKey=SIUKXCMDYPYCLH-SNAWJCMRSA-N 244.0566 45.3 4;4;4;4;4;4;4;4;4 244.0715_106 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 597202.7657 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 977460.0288 0 0 0 0 0 0 0 0 0 0 0 573819.5721 1372191.717 0 752369.2553 1655064.489 874655.7093 1226275.634 287704.9675 729035.988 0 998566.2159 0 0 0 410119.1056 482568.8746 515734.4921 553393.695 0 0 0 0 0 0 0 0 0 0 0 0 0 455668.3467 0 5867362.52 0 0 1526682.135 3487699.575 3114114.155 91773.57144 0 797947.2653 0 0 0 1609383 2059799.921 0 0 578000.9709 2970025.005 4758278.845 1348777.033 0 3207582.296 0 1320334.233 0 0 0 0 0 0 0 0 0 0 C03510;C03829;C05380;C06712;C13731;C16623 L-Methionine sulfoximine;(2S)-2-Amino-4-(S-methylsufonimidoyl)-butanoic acid;2S5S-Methionine sulfoximine;(R-(RS))-S-(3-Amino-3-carboxypropyl)-S-methylsulphoximide;Nicotinurate;Nicotinuric acid;Nicotinylglycine;Fluoren-9-one;9-Fluorenone;NS-102;Isonicotinylglycine;Isonicotinuric acid M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+H-H2O;M+ACN+Na Multiple InChIKey=SXTAYKAGBXMACB-UHFFFAOYNA-N;NA;InChIKey=ZBSGKPYXQINNGF-UHFFFAOYSA-N;NA;NA;InChIKey=HKCLSDCBERVTCT-UHFFFAOYSA-N 244.0715 106 4;4;4;4;4;4 244.0792_69.5 17204830.97 1495801.48 5912496.346 4975028.16 19408397.74 21139036.3 12765357.79 14439786.84 22002696.32 24128127.8 23726669.16 31130685.2 23678777.59 22182241.2 14384000.78 18943487.17 15480356.78 10610180.01 17137970.55 21218299.4 25398709.56 16134971.09 15056054.59 18369600.93 20629176.73 18783016.3 14528122.58 32864949.61 20178873.31 17486482.8 16438748.6 18278985.92 18360592.4 18579905.5 14914935.54 28805922.86 37207415.66 17665064.36 14781446.67 14771181.26 15214438.52 21345979.61 23797945.56 20240891.21 19399645.09 20426525.38 6523431.755 5942413.042 604031.6427 2317457.718 5705559.003 5754936.644 11301132.22 11199287.28 18285771.83 16875905.53 14620071.89 16604307.38 14393118.77 36441437.44 16327146.41 18090759.94 19555253.56 16699618.71 18770160.58 15897671.19 18332668.28 21301126.98 28035132.22 22463038.54 14089510.22 17156853.47 10567273.58 12226119.65 25114372.87 29027252.69 13562545.08 19709971.07 20890993.32 22707537.32 19387789.28 16357582.67 27436158.32 26180548.89 14438573.62 34170117.67 20748870.38 16065236.34 20299195.72 23033950.68 16402940.67 20542399.28 18961512.59 18816442.74 5470031.69 5361225.66 3192842.848 1585367.604 5937062.799 6097328.959 10918679.04 10915897.05 26276595.13 19303959 22954531.44 12061583.71 21254896.18 13547690.88 19963057.17 16263881.26 9539447.831 20825618.33 22239212.02 24413802.7 19502479.37 16843722.45 16718521.53 20959996.99 21200715.64 20619558.67 8921261.587 9775952.791 22597156.25 18217608.06 20448520.65 21002305.01 14578150.15 18216808.64 32147842.45 26618557.08 22751168.74 20765141.61 27891670.69 19010211.35 32023268.35 18707124.62 22228072.42 16960061.77 26116879.84 14417942.86 16437119.15 16785819.51 5315336.564 5608229.195 2976908.113 2577694.388 6813837.434 7624185.537 10766986.05 12152271.41 20860214.85 14934454.71 13049686.85 15662357.65 23733808.19 15778073.18 13184151.23 15644880.58 21027374.89 25114191.57 18014412.03 27715757.18 15758349.19 14571523.61 13490089.6 19893992.49 16474107.27 11055676.67 11331178.92 18104452.46 20903462.74 23039416.86 14382713.86 26649226.52 28120595.32 34517817.76 19130550.53 17955165.37 17508486.12 24664403.53 28101054.01 23399805.45 17816740.84 27917737.07 21956898.66 18210655.76 16669698.11 8148468.282 7084900.905 2779703.73 22027866.94 C00251;C00254;C00885;C01315;C20581 Chorismate;Chorismic acid;(3R4R)-3-(1-Carboxyethenyl)oxy-4-hydroxycyclohexa-15-diene-1-carboxylate;Prephenate;Prephenic acid;Isochorismate;Isochorismic acid;(S)-N-3-(34-Methylenedioxyphenyl)-2-(acetylthio)methyl-1-oxoprolylglycine benzyl ester;cis-(Homo)2-aconitate M+NH4;M+NH4;M+NH4;M+2H;M+ACN+H Multiple InChIKey=WTFXTQVDAKGDEY-HTQZYQBOSA-N;InChIKey=FPWMCUPFBRFMLH-UHFFFAOYSA-N;NA;NA;NA 244.0792 69.5 4;4;4;4;4 244.1102_262 169755.6601 0 0 0 6443729.736 6098728.824 285532.3728 706885.4335 9898947.787 1620888.969 2321411.612 4093608.173 3413286.887 1237554.901 881223.0274 2235759.386 1777321.534 140594.0038 1341923.053 471403.3386 1294896.047 2046576.274 696345.0274 1734857.299 6667721.402 6652970.559 2207654.483 1557552.861 1064159.545 3903824.61 2372043.331 2246017.774 3743500.292 1775854.938 1795734.347 5043934.824 2083814.505 1215513.77 473418.6526 2973561.696 643172.1291 2065327.609 1493138.655 2501184.903 6634591.147 6950816.64 0 0 0 0 129006.7133 87233.69579 781956.7169 772420.2771 2091030.26 366291.1397 547730.3271 766358.8952 1173685.485 2286570.454 571554.8753 1233674.671 8744425.575 1817616.097 1651362.388 545055.1297 490772.1915 2306258.611 3091489.297 2657908.713 1021592.51 4508268.768 712892.3689 989612.4783 6595645.189 2846946.396 2360372.078 356635.9621 962929.5887 3643593.177 1453959.811 1475591.668 2310956.308 6355242.998 1765018.156 4823957.885 3226763.25 2493187.8 1160658.875 6088936.548 970357.5341 3498195.572 6915852.817 7045198.518 149020.4996 95753.66858 0 0 623413.5431 631575.6397 810725.1263 788011.0794 2932257.287 1193723.702 2523203.503 963635.0114 1924815.314 1007939.745 1240984.411 14652940.37 3350825.342 904025.6941 4919704.781 1551899.547 1652925.896 922032.84 1396327.049 2337185.215 1799973.621 1687154.976 798622.4758 761853.9113 1156570.548 1250981.06 5618576.123 3176299.429 1158633.917 2896072.464 5246883.292 4510741.928 3070375.971 1863020.693 4531418.543 1003114.486 4904388.868 1000632.243 1188507.593 1210085.46 1289098.67 1569076.993 3522262.315 3310957.7 566291.0902 650206.3277 0 0 0 0 0 0 1928887.448 0 443878.5198 300685.5149 2654374.192 2228801.3 1735844.682 1605554.088 970166.2343 3819750.199 3501011.086 6567245.813 5089158.043 1932574.8 0 7897745.368 632885.4732 0 0 4095695.874 2275278.964 2061842.28 341138.5642 3718732.036 4624778.303 8907666.431 3799291.237 979204.7189 4083074.927 2718440.903 2543362.99 3408539.383 2833101.564 4789112.542 5570274.429 3632370.501 3582650.827 0 0 0 1038133.592 C01893 Biotin amide M+H Unique InChIKey=XFLVBMBRLSCJAI-ZXFLCMHBSA-N 244.1102 262 2 244.1543_37.4 5117484.313 9486983.22 2875123.4 4067122.9 5354121.861 5551510.775 1734169.636 2446187.433 26179038.97 2600882.061 3198046.334 7509464.339 15896350.7 1950692.903 2916477.186 3764442.714 5668637.731 2290401.031 3380390.121 3361492.387 2544291.881 3670704.948 4974467.554 4876284.712 5385751.477 5683416.893 13553763.56 6304524.453 2424586.329 2851290.523 4753063.117 4041564.323 9050476.462 8178008.011 2508954.751 21823374.18 5026379.527 4258489.412 2661517.342 25008424.48 6784915.366 6199963.356 2204397.002 2268194.938 5087331.054 5308018.656 2610029.561 4002618.184 7662432.037 12639301.49 4765988.588 8307908.615 5020392.088 3985708.872 3797935.604 1951898.304 3300288.573 3343209.892 0 15361486.99 9687764.116 4279732.292 16945278.17 6377663.115 3069556.463 6718701.615 8258785.993 5414733.273 7597210.941 11011317.59 3383198.788 4649328.302 4329383.363 3781684.389 12044125.91 9221649.545 9688916.072 7017731.855 4895319.769 7884679.091 8730420.824 3306896.375 2899671.04 2539579.607 4082884.084 25668195.17 0 2468872.499 1698977.901 2847947.448 2893958.161 2163583.421 7130756.161 7415659.614 722802.1235 0 5361345.536 5605182.397 4147018.059 1831362.678 3638133.659 4088360.631 3265826.06 14978438.25 25240078.21 4925239.286 13714615.51 1927089.522 6430442.401 24188366.74 5468726.379 2564660.406 2701355.265 2205632.823 5476178.757 2339933.234 3696012.614 3041512.087 3430030.079 6169981.258 3422474.45 3786583.926 1252946.775 3884094.089 15510995.16 2790998.097 2450938.292 5524769.806 9347889.303 15262537.62 6648556.644 3517943.751 15868103.45 2633485.127 12033686.74 2036552.634 1632911.305 2520719.934 4786718.639 2043949.685 5009739.444 5241108.766 2729845.893 3213589.67 10191824.48 5091703.696 7387157.048 7969933.335 7416626.213 4147258.224 3573651.757 1631520.28 4800863.783 1488032.109 20656002.84 2736492.785 3659091.775 3062988.109 4091323.505 6719506.383 15701598.64 3964124.608 3500381.23 2807214.973 0 12089096.88 2004073.287 7391099.453 3154340.42 4037581.055 6877579.022 3001886.743 6587616.149 3552253.321 12505173.36 2320999.688 1824925.435 1957787.967 4923054.69 1581705.782 5639192.14 12994842.93 6492690.972 13716252.47 9531856.93 6273233.489 6048844.88 2217655.594 1608688.033 4977461.982 19324549.32 C08176;C08277;C10575;C14566;C17803;C19142 Hydrocortisone cypionate;Sebacic acid;Decanedioic acid;Candicine;Ammonium (p-hydroxyphenethyl)trimethyl-;Diethyl adipate;Diethyl hexanedioate;Dimethyl suberate;Octanedioic acid dimethyl;Butopyronoxyl M+2H;M+ACN+H;M+ACN+Na;M+ACN+H;M+ACN+H;M+NH4 Multiple NA;InChIKey=CXMXRPHRNRROMY-UHFFFAOYSA-N;NA;NA;NA;NA 244.1543 37.4 4;4;4;4;4;4 244.1696_13.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 540701.4703 518253.8035 0 0 0 0 0 0 0 1615711.721 0 0 0 0 0 0 1724391.533 0 0 0 0 0 1438602.574 0 1419680.559 1513409.72 1436026.162 1558995.422 1429582.714 1441867.134 1504401.605 0 0 1561943.545 0 1432572.982 1414571.262 0 1528700.3 1704657.005 0 0 0 0 0 0 0 1574688.113 0 1525155.92 1340558.665 1435847.906 1243731.528 1226768.196 1142970.785 1230262.282 1174863.444 0 0 0 0 1161327.371 1384707.952 0 0 0 0 0 0 1292527.431 0 0 0 1176083.734 0 0 1220526.35 0 0 0 0 0 0 0 0 0 1267785.799 0 0 0 0 0 0 0 0 0 1141853.823 1221719.124 1316202.642 1309684.504 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24555112.03 26656923.18 48237348.01 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C10944;C20643 Isobutylphendienamide;2-Heptyl-4(1H)-quinolone;2-Heptyl-4-quinolone;2-Heptyl-4-hydroxyquinoline M+H;M+H Multiple NA;NA 244.1696 13.7 3;3 244.1908_11.4 78180.55121 412397.3074 0 0 7772874.3 7638282.176 0 0 0 0 3353660.811 0 1858220.862 0 0 0 0 0 0 0 0 0 0 0 7214728.161 7309866.71 0 0 0 0 0 0 0 0 1696044.431 0 2195439.073 11554241.84 0 0 0 23486649.3 5964667.451 1214477.118 7626734.056 7781202.73 0 0 738147.0837 485529.5188 460105.4688 638479.9309 2010513.387 2056217.06 16146511.21 1694580.781 3416297.702 749902.8278 585989.3756 474955.5867 7204725.708 533626.3557 8924121.486 900995.7249 1211311.773 807362.761 2328379.529 874712.4367 704252.1691 651324.4926 684331.6453 4069999.469 2470943.061 4547617.91 664588.1706 507200.528 654142.274 1972992.983 711200.0958 545115.0414 660751.1066 753253.757 600035.2705 818685.9009 594650.7774 745515.6112 911644.6777 687234.4502 5595139.38 950205.3704 621532.7316 465710.023 1705156.713 1237844.131 659446.7449 549192.172 558875.8572 3510973.789 756240.3671 721356.4694 1270970.831 818094.3627 753469.2188 715582.0373 7448982.898 706363.833 7666777.062 766255.7935 711469.2603 12567168.77 725841.4902 865433.4348 825267.294 813905.5858 723568.218 806199.105 784516.9373 2319604.383 758274.7829 817622.3368 820580.6411 1033627.146 801811.7982 747146.2441 708704.316 1560384.187 773184.6984 733708.2427 783167.0365 7574660.679 722818.0433 708803.064 10889859.11 745947.8259 691008.776 954418.3168 1079643.718 943305.8052 641706.1178 666297.9913 1880998.812 1495371.289 738513.8068 711835.3 3435327.643 1861142.425 441878.6235 434444.2921 1738923.517 1463270.662 269839.2635 390263.3933 434338.3288 444356.5965 472867.7173 561365.9889 449938.839 449773.091 495762.7864 427510.9152 449252.7579 393319.0103 15289971.43 15258265.34 22091459.07 422790.8095 503298.5457 1493785.602 1363484.214 2311726.571 376493.9445 402819.4188 389636.6847 417151.6685 419081.2715 378079.27 399718.8602 367012.5022 682376.4212 432168.7624 441338.9119 382354.9073 452699.6555 1792335.175 992602.1538 2124091.648 1891948.042 451610.7492 432437.1751 1259257.616 489370.7704 C02290;C06850 L-Carnitinamide;Bethanechol M+2ACN+H;M+2ACN+H Multiple NA;InChIKey=NZUPCNDJBJXXRF-UHFFFAOYSA-O 244.1908 11.4 4;4 244.2022_25.8 638428.2867 0 0 0 0 0 0 0 0 0 0 0 2812824.849 0 1709978.5 0 0 1519204.241 0 0 0 0 299410.6464 2068869.734 0 848626.9187 0 0 0 0 1959027.927 0 1713041.775 1708809.626 0 0 0 0 0 0 0 0 0 0 0 514411.1142 0 0 0 0 0 0 734587.131 1262173.61 1731898.461 0 0 0 0 0 0 0 0 0 0 1585708.23 873251.3104 664577.1867 0 0 194746.201 3870417.841 650166.2463 1117498.291 616161.5761 1181009.123 3439161.136 0 145951.8624 4172043.038 0 172243.9152 0 0 1127523.284 6072474.586 0 0 0 0 0 0 2033047.502 1164152.931 0 0 150953.0614 295130.5856 271822.6966 0 833299.5213 744244.0374 0 0 0 369113.7826 3931514.186 0 0 3865463.39 757522.1773 0 0 0 1700922.256 0 0 0 0 0 0 627088.877 0 0 2785627.336 0 0 0 0 0 0 1568356.411 0 2893016.097 4009491.178 0 0 0 0 0 1451755.066 769055.3343 0 0 0 259820.6191 253116.7409 0 712647.6278 1288615.71 225973.7215 0 3195684.081 1547267.323 3523122.902 0 0 0 280029.1491 5321367.698 3180007.678 0 0 0 0 2144148.904 307191.5476 1340992.692 785426.5 0 0 0 505446.8905 0 0 2987071.038 298252.1821 2022436.071 0 251222.1105 1207366.446 1361518.178 0 915562.3533 2709899.461 0 1767842.442 263765.5587 0 0 0 - - - - - 244.2022 25.8 4 244.2271_11.1 262266.7368 171191.909 0 127538.1486 0 0 0 135756.6261 0 133164.8745 0 94102.23164 1596356.974 100061.9292 117746.1198 160630.0006 104979.8743 674413.954 110380.4662 128244.54 161319.1546 113401.2751 115160.8536 142418.4484 0 141064.7164 114895.8074 0 119483.5116 0 63733.37434 141442.5735 0 1277754.48 2171012.787 91035.51329 0 0 0 85058.57838 36003.03147 0 0 0 481640.9498 100636.5655 95598.98271 95573.89463 92607.18724 132205.526 62243.30827 90194.84191 0 120483.0027 155585.835 0 0 0 2327091.87 32267.73128 67168.1801 0 78719.11744 0 0 174014.2457 192401.8027 0 0 191166.1327 133146.2107 2786401.168 173301.9232 100159.8142 184495.8613 0 0 167781.0051 157582.2234 0 194397.1436 133662.435 0 0 189887.3044 0 0 128465.2045 192603.1385 0 237165.8226 206421.7754 116253.2738 0 112936.3652 147865.7259 133375.8299 207531.8153 172195.8254 209470.6163 228985.6635 221613.138 226223.1621 233850.0748 202998.9543 220232.3579 171686.7372 0 208108.6564 2437869.745 220165.5459 0 0 256253.2485 179006.8796 0 0 271909.9844 244720.3466 268001.3289 473266.4386 220884.4801 182943.1381 220963.8389 217425.3153 0 0 0 288755.3769 199626.3627 192940.9338 0 0 0 368820.0806 0 0 0 0 0 218670.5895 191394.6921 170005.7738 201682.4767 0 132456.8385 176946.1229 187228.8992 170393.9579 0 156018.6253 159705.3417 191997.406 187428.748 246503.4011 330842.6009 187382.9056 201259.3653 181067.4431 0 166594.1336 182564.6614 2343207.296 140458.7315 4499163.371 127347.8097 130421.946 182424.7372 187600.8817 148490.5868 0 0 105611.7782 254189.1913 106970.4206 134105.0669 122850.3123 113909.8489 167403.7161 0 119836.6999 159567.6647 109920.0634 110014.1452 130547.3384 134591.6554 161087.8042 149726.5334 142280.8913 145667.8345 143789.1956 - - - - - 244.2271 11.1 4 244.2636_25 10222592.76 7798365.588 30449911.07 6361499.262 9829439.625 9341653.461 17733405.32 11028046.45 5862937.063 9233297.148 7737778.196 7565302.139 6914141.864 8486619.337 9539615.815 9316998.305 10368059.07 9874818.542 9492012.177 9978212.561 9911070.012 8269303.189 13046250.54 7278489.8 9568394.566 9748590.323 12608217.18 0 9685391.446 11274698.12 8653248.123 10057467.11 12345201.46 9208370.455 7212123.141 11803605.02 7504240.619 8351386.926 9151223.328 8906924.828 10618875.42 9203478.997 8500056.914 9557841.428 11079022.35 11677244.57 9452554.673 13708479.64 8181269.706 7422729.012 2639828.29 2637129.68 12439404.03 12183793.81 12219387.4 16788483.04 15913410.12 10871770.73 8549097.051 11127871.19 11690126.17 11065832.24 10902303.31 11481622.42 9793352.552 10195119.48 10774305.96 12580527.53 11635747.77 13963796.61 7012010.073 10274402.5 12153990.53 11969554.72 9052079.119 9216060.592 9123353.554 11794011.79 11712558.44 13801035.33 12474026.07 12198227.73 7730160.917 11059105.85 7325315.705 9509751.125 20096492.33 19347549.4 16260003.51 17232053.81 15188356.79 13944053.99 8365765.099 7399686.639 0 315216.4681 7189935.537 18298290.98 5122625.582 5481609.41 14163086.53 13956438.43 12060502.86 9612795.01 11062822.09 11777813.08 7474544.65 6336609.098 3724205.71 8958650.411 6799282.782 10984788.41 7721163.062 7656525.08 5767643.24 8696612.576 10169280.47 7229985.508 7419236.121 5911963.928 13980536.21 14494700.69 7677197.592 7514445.258 7578460.022 10022825.22 13106628.05 8671476.106 12864685.17 13990674.66 12218179.52 14012876.29 9642806.036 8284703.645 23182194.58 12647298.06 17224121.67 16652749.73 14968969.09 13706787.24 8499647.372 8243976.61 5104499.969 5234242.997 18612292.95 9864780.664 7183360.682 7272927.536 12798567.58 12994558.28 17734205.41 20214605.17 20392843.34 18757201.99 17230868.34 18876956.07 8953222.009 6930736.052 12089878.78 13417689 7421055.684 6363662.287 7409607.293 6175880.192 6462666.177 6123215.465 6176533.74 13173049.36 12519421.45 5964713.352 6707697.014 5380115.735 6400661.048 5685376.875 6603081.003 7213771.793 6775980.855 13873596.64 13621626.89 8422396.557 7839955.247 7756451.874 8871854.179 9354957.904 9847328.689 7818956.814 8196001.134 6777656.119 6525138.505 10424587.41 9862897.489 C01948 Pentadecanal M+NH4 Unique InChIKey=XGQJZNCFDLXSIJ-UHFFFAOYSA-N 244.2636 25 4 244.5699_106.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 708116.4604 2903307.136 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1575052.161 0 0 0 0 0 0 0 0 0 0 0 1370154.678 1639090.479 0 956260.9482 2633526.571 1819194.544 2359677.576 878239.5192 1604921.187 0 1710419.572 0 0 0 785397.9747 886784.1168 1037604.116 861145.6066 518297.4189 525645.6447 0 2725676.193 70704.00285 0 0 0 875207.7796 0 0 0 660901.8825 1541480.859 1063759.169 1134927.641 0 905995.3252 2169198.311 3641709.802 3326408.194 1443753.91 0 1420748.007 398268.1675 0 0 2635786.875 2223741.872 566998.7256 0 1370594.308 3269283.215 4437699.26 1996649.967 435174.2055 3273614.185 1372566.066 2091433.809 966735.0637 613987.306 627521.4895 1209659.922 957166.0926 849072.7913 0 0 146204.8005 0 - - - - - 244.5699 106.7 4 244.6118_262.3 112309.0674 0 0 0 1245535.288 1182091.467 15958.17213 92731.25176 1982974.501 229188.9793 374959.461 723652.1314 617123.1504 161312.7195 102708.0076 305235.6947 263687.058 0 207785.9197 67017.2978 150000.6317 374929.0402 99156.94016 288417.4544 1122567.496 1284091.354 360431.3487 206614.4449 157833.6938 640719.4065 311593.0748 369961.8877 673224.2359 245146.1746 241410.5086 988263.556 292951.2498 156722.2309 61060.36524 492009.0376 89942.91506 342121.6628 195610.4362 336524.248 1334779.761 1347020.235 0 0 0 0 0 0 2160293.078 377315.2065 240168.9716 0 0 0 225165.6089 257842.1446 0 0 929591.5251 1515659.645 298044.8292 0 0 309261.5982 294928.5331 573242.2198 0 397329.3001 215685.8477 243182.4659 550464.4287 331145.8487 261179.2178 0 343025.1389 379604.1573 211069.2534 247799.0603 295101.1338 682449.3339 207770.6834 447554.2052 317769.864 295627.6608 257368.7255 526304.8838 344725.1609 322652.1876 614741.6857 639681.5375 0 0 0 0 0 0 288651.5507 562707.9359 386270.6506 199337.8171 364916.4916 0 334793.9389 210841.7535 211031.8708 2823238.029 550571.8595 0 713647.4252 269480.0611 261335.3747 0 237076.1008 356365.8128 305728.3771 278392.576 203162.7011 175489.1352 247438.5668 220523.9368 972478.9412 480682.1343 197187.8051 502987.9529 912059.3572 732348.8346 496943.4494 302236.3516 754478.1814 196083.8982 871180.765 201153.4373 213639.6975 214991.5235 221823.1739 240354.7042 542326.595 507269.5785 0 0 0 0 0 0 0 0 273520.4155 0 0 181454.9009 380056.3443 330206.8377 145732.1846 0 77977.22555 584010.8725 500916.8274 1205378.664 724882.286 99638.99281 0 1596492.918 0 0 0 621692.2455 265672.8128 219017.8077 0 515385.0789 784748.7919 1872723.344 599528.7391 39099.41637 616641.4536 352168.495 308703.1856 530229.1542 337500.3168 836004.9941 1014554.416 617757.6308 591322.6141 0 0 0 55809.39389 - - - - - 244.6118 262.3 4 244.65_46.3 0 0 0 0 0 0 2739203.576 1127785.884 0 956268.0775 1452592.321 503235.1135 1084560.198 1795835.366 4401308.72 1714582.132 1628100.113 111262.8899 3033375.273 1830495.598 1523233.998 853114.8663 527585.0331 538061.2917 0 0 1142978.701 670764.0554 868416.2586 0 1792404.699 2598787.326 1089612.199 769082.4154 0 1927631.034 1027388.53 996769.6744 1297095.192 74699.32718 0 999526.8403 438936.3756 220190.0034 0 0 0 0 0 0 0 0 0 0 474043.8619 684698.6805 446896.2607 973026.2116 0 1530082.188 0 0 0 0 1565384.154 0 1349990.054 3337975.927 0 1462669.724 1530965.543 0 0 0 318353.9842 1126806.043 0 887037.1868 0 764455.8879 3498012.021 1632189.381 0 2808012.55 2180746.819 1885152.445 0 367550.4522 0 1363920.391 1272334.842 1252643.532 0 0 0 0 0 0 0 0 0 0 569374.2952 0 2450035.153 430297.5954 0 0 0 0 4908505.486 1373866.862 1407865.417 1087394.395 2173361.218 458483.1681 2161605.072 697689.5355 623981.5301 2407159.284 0 0 681798.9844 533914.9475 1069219.206 2070292.863 664958.7696 0 1906993.979 989619.516 0 2187450.514 1501494.548 3332929.598 828973.4784 423366.5509 372852.5377 1182686.396 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1034605.808 5614583.197 0 0 0 864407.012 2205429.954 0 601903.7734 0 0 0 395081.5331 1522421.172 0 0 572359.7402 381995.7158 1207405.869 790340.3127 3088235.846 466789.6546 1476233.318 2087769.136 957355.2916 0 792165.1901 0 2108881.648 302399.4033 0 0 0 0 0 0 0 0 - - - - - 244.65 46.3 4 244.6634_67.1 0 2153913.841 12011270.46 12313718.72 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14723683.52 14407988.42 2415560.123 2208695.329 11190000.88 14638164.52 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10937458.46 12308680.96 1606369.162 1434713.047 11731883.62 12454840.51 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11734977.29 11189608.74 1297326.359 1316437.867 12275996.2 11884218.89 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12387070.34 12158096.06 1908504.786 0 - - - - - 244.6634 67.1 4 244.7866_53.5 3072203.318 24341286.95 21197371.61 21206556.47 6769977.136 3606982.294 0 437200.5936 739020.0244 3530551.04 3466999.779 1917858.233 962389.8422 1702744.338 205868.5278 3838429.217 485177.6602 0 1528413.495 90849.56653 1454510.463 6139061.998 88812.40848 923961.2376 3912016.794 4169050.843 0 1373340.971 3236165.425 6881843.844 1250981.73 1637138.037 1201671.318 2525663.571 2466453.937 2470925.322 748011.3972 3076887.91 415726.7561 1424305.686 2690427.611 4804708.346 6497082.323 3806340.882 4004679.745 4528295.389 22431712.4 22645945.96 29527571.76 31140685.94 20961881.33 21335576.89 1875802.211 1474352.237 1981000.696 1687055.508 1985473.768 2241448.297 1759344.117 1824785.144 1525533.439 1870094.855 3025432.213 3024516.855 2098815.162 1561207.14 1696672.52 2009825.88 3034482.07 2482088.18 1940798.796 2477070.379 1756628.568 2137351.417 2165718.456 3607975.581 2405519.6 1609114.982 2157312.681 3116025.472 2548946.936 2613414.676 2257058.577 3352108.191 2130696.936 3096719.192 2176274.184 2731360.887 2261242.622 3588610.436 2073913.96 2269487.065 2862174.734 2955970.03 19849294.79 19040616.79 35118094.87 35465109.74 18848198.93 19085962.65 711048.2141 1057247.524 2417441.295 1435602.768 4492428.213 2019171.656 1741398.241 2909496.246 2126809.667 4003615.751 2446422.619 1216366.727 3706478.655 2100000.782 1324927.185 2414962.121 1658234.664 2055712.491 2022514.362 1945293.054 650113.6315 1738073.465 2001468.443 2025750.768 3270648.081 2761357.062 1729063.528 3106314.064 5854830.924 4586263.475 3735846.759 2363382.632 3309373.2 1671964.092 3948657.056 2293371.835 2225742.555 2104705.545 4227849.2 2772345.728 1950247.879 2121105.935 18050221.07 16279048.66 35014141.58 32844104.71 19806069.76 18265218.03 774767.0206 1165669.93 2173486.676 790540.4363 1081245.371 1194475.517 2050532.05 2136120.037 3657326.279 4730696.338 1332555.003 1637915.277 3310729.968 4484279.328 2944442.528 4087796.707 6557282.714 1866490.193 1479858.028 1081108.131 958070.5085 3119261.736 2710038.022 1806669.246 757321.2327 1867247.236 3127882.07 4843405.684 2462074.023 1205891.636 3409021.7 1992831.654 2135010.853 2271876.521 2486481.112 2799231.895 3532158.917 1805720.422 2129096.489 16951863.17 15711113.91 35528295.2 2742333.894 - - - - - 244.7866 53.5 4 244.9235_65.4 3433964.266 10528132.17 4404139.842 6448405.082 2015633.355 1990836.711 2006395.626 1697325.978 1847174.99 2568548.099 2959751.968 2292049.277 3255786.352 2958968.445 1949542.633 1424801.291 1039338.063 1935072.962 2834342.631 2223022.167 1110289.69 2535049.054 1660390.385 2694034.306 1836242.852 1438510.55 2761260.496 2162435.195 1358093.347 3006489.003 1878701.538 2823704.158 2155678.914 2466954.684 3292813.134 1869893.503 2962714.231 2380334.866 1729223.311 834867.8034 1371013.557 2136964.053 1941664.952 2341711.648 1667143.149 3006566.627 5873775.281 5415500.722 9227709.734 10866209.16 6423769.655 6119474.147 868919.2028 2096092.873 3200698.101 1630393.96 1523200.984 3161422.923 1578990.969 2456732.516 2437836.028 3269654.71 2756964.844 2639316.382 2051168.254 3218204.452 1538779.625 2959800.063 3125870.886 2355851.421 2538047.981 2024959.522 1452147.705 444267.2683 3070638.579 2297067.402 2368519.627 2304258.304 1207827.761 1050867.083 2469987.678 2244484.504 1490798.891 1391380.244 2347350.453 1796337.622 2543070.96 1779925.286 2846094.851 3025694.912 1822502.791 2392217.928 2085257.489 1802201.703 4574850.337 5103130.838 8783622.561 9132470.358 6249390.423 5438460.121 943756.4981 989634.0029 1733432.373 1780980.713 2570051.345 1914984.816 2521770.708 2551988.04 1665095.828 2069152.516 3746705.047 2927425.786 3113370.048 2500397.929 2808145.057 2123120.523 2271231.878 2765608.789 2064887.533 2782015.181 1653428.91 1127169.487 3233158.555 0 1984939.765 2175478.827 1495852.53 2307152.244 0 1618679.87 2228785.026 1071012.424 0 2149386.371 0 2693605.325 2494452.537 2543647.348 2550979.882 2671776.982 0 2368682.959 5130195.208 5437100.826 9163536.597 8478677.949 6507104.163 5975157.562 1811344.703 0 2871463.792 1828770.815 0 1828751.955 1453480.459 2377202.562 3195727.564 4288796.649 2658064.237 2774290.114 1934142.58 2447490.86 1901275.61 2731483.552 2537135.991 2949239.225 3160528.269 0 1524492.623 1706659.7 1367485.208 2106381.546 2820531.919 0 3670877.143 0 2094649.199 2227159.319 0 1661790.598 2065691.849 1385912.967 2715624.691 2701292.491 1779474.46 2243633.395 1930332.797 4882339.606 5237426.464 9050406.286 2675454.678 C14708 Bromodichloromethane M+2ACN+H Unique NA 244.9235 65.4 4 244.9476_58.3 0 3865823.982 5040908.246 2148028.954 0 0 0 594993.482 0 0 0 0 0 0 0 0 672187.5755 723698.7956 572861.9098 0 0 0 582910.7849 0 0 0 0 0 586199.1827 0 0 0 0 587889.4773 0 0 0 2349808.662 0 0 0 0 0 0 0 0 1843623.439 2081447.751 4002719.618 3907720.003 1434630.116 1528040.65 0 0 0 0 0 485980.2872 496410.6225 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3025891.646 0 0 0 495981.2807 521687.9674 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1439134.165 1620687.545 3779345.843 4352535.829 1402553.423 1545989.959 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1646261.994 1540019.234 4012841.955 3926205.337 751948.6837 958949.3216 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5965648.703 0 0 0 0 1077664.174 901396.2402 4138979.075 0 C20300 Dimethylarsinous acid 2M+H Unique InChIKey=VDEGQTCMQUFPFH-UHFFFAOYSA-N 244.9476 58.3 4 244.9579_108.3 7373765.691 13168177.61 13103920.37 14035737.93 31544374.06 33006078.78 10184848.06 26688905.83 37140297.48 43946483.69 51002190.73 39103152.73 22895886.07 44944917.89 7941312.875 69112980.76 29491147.77 9352129.588 48862683.08 17092566.46 43716641.32 52066684.73 16770765.73 18099592.79 57144546.05 32160638.73 7797250.233 27055299.08 25724262.83 36870493.42 50689876.4 17980249.71 38745116.76 46306652.24 60463285.75 42255196.11 50404481.01 51082968.88 19067704.14 8869092.611 26839842.4 34198663.79 72293307.9 53859596.15 48254033.03 64518642.93 14716588.56 12375803.94 14961224.39 3798085.283 2015911.235 5537082.985 18069839.48 24824184.06 32918061.97 26859999.56 33932898.72 18269332.44 27818842.64 38768560.8 21200500.64 31881638.19 53017789.09 41521140.55 16869466.6 24479052.24 30858144.34 39565367.69 26921177.76 39244797.59 30022718.01 49017332.41 14933735.98 14343360.31 36119098.62 68456920 40234894.28 21524526.16 40705641.86 47732144.2 27905987.59 30395489.68 52508561.84 81381290.59 45728686.1 91693100.45 62485957.66 50765861.79 35206482.58 76204036.14 35550575.2 52091918.17 55487931.45 0 0 0 1110701.041 0 0 0 6606710.963 5761188.06 57148685.94 20643357.08 50094936.77 29074455.04 33037397.92 46878128.42 52850010.85 31402493.6 42658749.37 19358614.63 68329444.47 44521984.88 22498171.82 35548634.89 30883938.2 33485611.24 51883838.19 36622957.01 5492302.264 4031560.449 40150707.58 31713080.03 65166535.59 66239514.86 31335006.38 48817857.1 79460629.28 78156726.27 72545267.29 39620328.55 79156873.27 30186391.32 63286533.27 28825953.18 35075379.81 32567330.44 49315167.89 43432503.41 28333242.62 30221570.26 0 0 0 3504886.886 1881561.352 1831869.562 6720592.118 7492351.909 52327660.34 13257267.56 16506640.63 13118559.92 41330314.76 59119625.97 36332213.47 41717772.84 26410846.11 48969981.37 69637057.28 78060574.14 54633014.8 43123047.49 35221134.67 47520678.99 36330519.38 6495734.115 7151680.335 69236353.32 69140047.14 30821486.85 11212218.35 46666238.41 59723911.09 74154410.21 45789494.58 30686427.54 88740585.19 43038101.69 44522650.25 46819000.69 29671061.68 21809438.73 52460801.29 31848085.57 33281326.32 3305958.154 3101482.321 1916368.033 1863841.199 C14352 6-Bromo-2-naphthol M+Na Unique NA 244.9579 108.3 4 244.9981_111.3 0 0 0 0 0 553477.3498 0 1529386.372 0 1889066.669 1870425.627 1443727.39 0 875192.216 798368.566 1020642.65 0 2034580.241 1717591.497 0 1704340.908 2777026.547 1036031.012 0 1515099.733 2090868.495 0 2036713.196 1395556.891 2163537.802 0 1496568.99 1586399.557 1339322.899 0 1464920.016 1176399.071 1659082.81 0 1425416.992 609173.7925 1876571.185 2212058.215 747790.2516 2421630.416 1457099.182 0 0 0 0 0 0 0 0 0 591167.2439 0 676727.1506 937200.3222 0 0 0 0 0 0 3861778.382 0 0 0 1419025.605 0 0 594134.3653 0 0 1242536.733 0 0 0 0 636695.1153 1432615.833 1225182.66 1449502.019 0 1051383.442 1043845.883 668074.0272 0 867636.7562 0 602381.5987 1073134.867 1191353.225 0 0 0 0 209478.0063 0 0 0 0 0 1217369.758 851513.5527 0 0 0 0 819400.8891 622530.7692 1999557.122 895877.0835 520481.0243 489068.5335 0 977341.1463 1310060.729 3217471.808 0 0 628479.6506 0 1766991.558 1482939.01 0 1062971.323 4991538.496 2900368.865 2078868.211 893291.5318 1321200.546 0 1265204.835 0 699916.2396 0 851992.1191 0 944578.3223 0 1718259.708 0 224191.5499 0 0 0 0 0 0 0 0 0 0 840220.4695 0 873324.1806 0 1278461.32 1314563.562 3530707.886 1774051.591 917233.4587 1307848.203 848610.4748 677668.78 0 0 1163633.182 1804324.331 972792.5063 0 714197.9293 1491143.829 4507281.594 962339.7742 310963.6853 3366744.103 500635.5951 1594950.025 856260.1302 856570.18 0 0 564736.7516 0 0 0 0 0 - - - - - 244.9981 111.3 4 245.0128_78.5 740022.1885 0 0 0 0 1507498.15 3705917.113 0 0 176919.7395 0 0 40369.90902 43828.91905 0 0 0 0 0 0 8319.331053 88920.8393 1459994.796 0 0 0 0 0 0 0 0 0 19040.41103 0 1127965.366 0 0 0 0 0 0 94716.49497 206545.053 0 0 0 0 0 37990.92205 0 0 0 0 0 496698.5541 0 0 0 0 0 0 0 679416.3912 0 0 0 0 0 1280703.116 0 2040376.921 0 0 0 0 312961.7269 0 0 0 0 101762.5243 0 995845.1726 0 171402.0935 0 0 0 0 184155.0077 0 0 0 0 0 0 0 0 0 0 0 0 323179.1352 0 0 102988.7082 0 0 0 0 0 0 0 240917.1397 0 0 0 0 2205524.012 131293.6119 0 0 55942.65833 724720.6451 0 0 47202.00183 164896.6805 0 0 305904.5371 264802.8553 0 86207.21903 0 114534.4229 0 0 184110.3894 0 0 0 0 1003635.635 145069.5922 158535.4881 189460.2322 141521.3649 0 0 0 0 0 995039.4463 0 248791.5711 0 2122919.69 0 0 272323.9985 0 0 0 0 297920.6803 0 0 0 181968.7743 0 0 0 245491.2471 0 263541.5143 0 0 293069.3355 0 0 173652.7831 203375.7828 0 405614.2905 0 0 191194.0161 522548.2967 193191.9938 1217503.85 C05823;C19296 3-Mercaptolactate;L-3-Mercaptolactate;(R)-3-Mercaptolactate;13-Propane sultone 2M+H;2M+H Multiple InChIKey=OLQOVQTWRIJPRE-UHFFFAOYSA-N;NA 245.0128 78.5 4;4 245.0243_11.7 0 0 449767.8198 397146.5014 0 349420.9581 344917.4525 374029.9952 0 324371.9953 377915.4602 354531.4839 0 0 334758.3541 340988.5013 0 0 0 305507.3108 0 0 331721.4663 0 317182.4703 0 0 0 0 0 0 0 0 5845136.414 0 0 0 0 316313.9371 0 0 0 0 0 0 0 325408.5165 0 347078.9565 137975.5951 52557.97289 69785.78979 47161.74094 0 2836267.824 0 0 0 5383506.93 0 0 66336.88263 0 0 0 0 0 36830.3215 82808.94936 54554.03747 0 0 64721.95191 60768.64456 75042.88663 0 0 1642649.825 81383.87713 45504.02121 0 0 0 0 0 0 0 5596322.439 0 0 0 0 0 0 0 0 80713.13822 0 0 0 0 0 0 2965399.124 0 0 0 0 0 0 0 941718.2271 0 3048904.692 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420824.0255 414406.6197 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 405475.557 0 0 0 0 0 0 0 0 0 0 0 C02625;C06602;C07096;C14462;C18430 24-Dichlorophenol;25-Dichlorophenol;25-DCP;26-Dichlorophenol;34-Dichlorophenol;Flufenoxuron M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2H Multiple InChIKey=HFZWRUODUSTPEG-UHFFFAOYSA-N;InChIKey=RANCECPPZPIPNO-UHFFFAOYSA-N;NA;NA;NA 245.0243 11.7 4;4;4;4;4 245.0337_191.7 13369559.64 5531504.139 10297008.17 10669987.57 173070674.2 183230374.3 18427680.44 37807011.77 61789030.55 90325997 90368772.5 56904743.7 55677776.62 95856752.38 42757322.75 120928104.6 70793883.25 34142525.58 52700122.15 44640517.93 85241886.99 138959073.8 78471677.8 56045722.33 191190377 197237200.1 40082286.45 76181605.09 96275660.76 77817676.38 76394867.92 69878108.68 70643436.7 50877797.99 74800183.31 73505357.85 62108895 66843813.84 43049249.31 67482080.43 50861785.84 120125134.4 135589700.4 115599843.8 224834311.9 207525833.4 10662150.52 11135266.93 6731078.85 19641358.75 129698622.7 130287521.4 46211903.01 48375074.48 78138621.11 37210483.79 68119250.2 41793025.49 53113285.8 57530102.72 21970833.23 56273005.5 169918352.8 55098588.19 67756438.87 21609396.14 22029654.09 80005227.46 32233946.97 41845491.84 37267231.28 67499188.78 43095646.57 41578275.2 62729289.04 108505372.7 59334128.98 29603781.67 44533764.6 70907998.79 53294123.37 64965340.57 136098749 93351406.57 84602749.79 46266573.38 64179850.24 48960653.21 71077050.26 154551252.5 60930319.65 98635117.88 244107727.3 258600142.2 137315087.9 127254140.9 16516025.63 0 10685016.75 11334724.06 26195534.26 22640197.38 84297011.13 18688708.29 40583786.45 54878307.06 44572026.89 49522906.32 91622989.94 98139816.23 90415046.05 60274148.49 208842963.9 120566404 46201739.1 54458862.83 49487805.2 99704844.91 89167049.31 72071874.84 20799304.98 20749548.88 76729293.83 47564860.35 73866471.17 127105687.4 58480567.69 109871633.3 178154595.2 124655023.2 196280976.2 56273198.83 85291846.63 34984258.4 162989522.9 54719504.59 51331982.53 74877735.32 125212762.5 116614050.4 176964320.7 189204375.9 13741599.49 13147410.83 7457571.086 12337589.01 2330743.65 4400982.559 13693076.09 13957283.54 89644434.04 4060977.301 20193058.81 20963303.43 94028147.03 98035353.53 86811841.68 117677758.5 44514750.29 54174869.26 153578001.1 168879198.6 130016213.7 105104754.3 92819734.73 94453597.85 57500075.7 13569585.3 13728009.57 145044299.6 130883395 116315633.1 38144382.01 105845615.4 172215894.9 151390893 136985229.3 62720341.44 128655308.9 116611496.9 137522119.4 85640617.04 80929873 135834953.7 152876155.3 132671944.5 109373468.9 1876265.555 1938634.189 12863974.16 19474015.44 C07668 Apraclonidine M+H Unique InChIKey=IEJXVRYNEISIKR-UHFFFAOYSA-N 245.0337 191.7 2 245.0368_110.7 20264608.88 0 2198630.246 2386735.167 0 0 3167440.689 4538492.73 0 7804361.638 5152824.071 0 6525213.05 5716403.319 0 7039088.273 3349021.034 3963994.325 6129911.319 4624180.825 4424217.087 11226089.02 0 0 17868861.04 11735609.19 5438804.301 3217079.001 6812313.399 5388719.509 3871086.167 4341286.927 9933407.774 7857007.56 9675048.249 10145523.2 11680283.22 9368542.625 4902182.792 7411864.874 8149899.303 13366811.34 11421247.89 4390408.877 18107021.06 18711976 3617780.186 4008914.161 3846958.246 2594385.493 4968809.437 4712556.181 6098148.419 5762566.959 3968035.693 2162395.913 3629844.941 2488208.203 4193930.219 4306404.304 2415128.731 3905278.503 6119965.005 5815885.254 4807603.882 3763137.336 4557323.058 8089392.388 5672508.323 7051648.01 5907403.264 9332300.371 5979160.869 6667302.181 7252312.178 12252905.4 7585473.513 5724375.982 7869811.363 7532299.665 6061377.234 6429819.537 9168402.247 14068568.55 8754671.033 15676321.55 9438646.01 9670037.735 9775602.026 21505804.7 9835616.271 13904032.5 25858392.74 26348630.82 7507966.314 7322179.124 3691065.136 0 1157893.035 1157488.993 3141800.181 3161241.04 7814897.332 3152586.289 8740446.435 5790129.85 5825842.843 9810148.765 9461871.06 6985043.309 7475996.131 1571926.855 11491479.01 6384308.455 4413755.672 7250528.37 5078615.093 6215151.45 8879347.463 6950020.263 3498731.239 3205520.007 9689576.432 8146053.925 12623716.65 15646766.42 7801026.033 13736894.41 15477613.26 13313359.3 11126635.92 10617108 17584323.01 9040170.925 21475850.22 8848956.922 10305916.54 13101300.08 17548524.03 18969781.14 16538481.18 16373513.84 1855691.679 1485776.048 400094.8291 877776.2681 754387.2861 853764.9973 2950398.468 3680380.904 10058920.53 3053262.857 4337223.079 3989794.389 10062837.42 13962718.41 8940713.391 9498545.223 4759401.501 8925127.32 15318657.51 19889125.05 10844226.89 9892490.705 6093713.656 12139649.87 8441387.38 3454900.591 3329341.377 15063921.86 15580075.54 7352450.905 3159591.441 11245951.23 16489656.6 16567165.17 14594068.34 6560864.543 20159409.47 12075041.85 12630615.31 12401630.44 8743373.282 3170547.343 11365832.33 10290114.47 11321619.38 1501603.585 1396750.86 1574588.518 14386775.06 C18594 Bentazone-sodium M+H-H2O Unique NA 245.0368 110.7 2 245.0419_192.2 611347.1007 0 268362.2002 262069.1575 14481558.81 16098646.45 977413.3793 2538869.894 3253559.979 7025137.746 6901691.784 4318099.486 4104669.747 7529624.124 3243204.706 9914448.479 5744450.292 2256797.072 4024568.098 3211260.29 6658334.91 9943968.977 6314193.155 4154115.778 14957189.04 15266181.25 3828925.003 6209553.046 7408027.513 6082283.208 6810947.935 5446427.114 5881942.153 3992875.457 5794513.881 5770688.226 5250364.791 5297667.893 3016386.055 5446969.378 3965813.319 8812107.012 9168189.503 8881211.839 15421545.03 16523756.33 311675.2789 289384.2573 142491.489 1524867.361 10120405.37 9798659.857 3162834.169 3197517.093 5482951.782 2243422.95 4679870.03 2701381.481 3779688.918 4382583.611 1784645.993 3529843.055 13720531.85 3779841.652 5690183.347 1601422.524 1673216.989 6234636.295 2343107.266 3036906.218 2750202.409 6182067.615 3248907.847 3257434.308 5119973.063 9560339.667 4747443.411 2320988.176 3987108.519 6255989.553 3978509.292 5163508.089 11359935.34 7564455.983 6448674.621 4723482.864 5197655.002 3730945.078 5782968.686 12391727.99 4775864.95 7915329.071 19934291.56 18714676.84 11183031.61 10681921.33 1393886.21 34412.54078 844164.1987 767824.9486 1862578.506 1932176.308 6827925.582 1279162.309 4209979.604 4104329.999 3500824.977 4578090.544 7344839.494 6979252.22 7321966.442 4495621.232 14225099.89 10123486.07 4107153.762 4776055 3870405.913 8183507.57 7462893.554 6663727.196 1854938.674 1519219.792 6054187.858 3850279.457 5893434.863 10211273.28 5344501.632 9571467.564 13616876.21 8796557.559 14649184.97 4696890.081 6882270.158 3119738.684 13083770.44 5019085.816 0 6685309.357 10720363.25 10575632.06 13850284.41 15272477.77 1067174.308 1195964.192 472288.7176 904203.6687 116204.511 172324.421 1028567.819 1000043.121 6730627.775 445178.3493 1476472.573 1538691.07 6668507.36 8354936.137 6766854.79 9463521.962 3458712.238 4932542.508 10990200.16 10118542.37 10915241.59 7902731.542 7408140.259 8469449.628 4863648.401 951733.9341 965382.8395 11149947.87 11830308.47 7872421.577 2972162.83 9800278.992 14294703.92 11296288.73 11223613.02 5111800.254 8695519.088 10406199.54 11634845.94 7091096.308 6927363.359 10845397.06 12909479.11 11153079.62 7534627.802 101718.1791 56772.03412 737981.9573 1347812.023 C01099;C01131;C02985;C06369;C18741 L-Fuculose 1-phosphate;L-Rhamnulose 1-phosphate;L-Fucose 1-phosphate;6-Deoxy-L-galactose 1-phosphate;beta-L-Fucose 1-phosphate;2-Deoxy-D-glucose 6-phosphate;MCPA-thioethyl M+H;M+H;M+H;M+H;M+H Multiple NA;NA;InChIKey=PTVXQARCLQPGIR-DHVFOXMCSA-N;NA;NA 245.0419 192.2 2;2;2;2;2 245.0503_52.9 5230619.766 8985144.779 3986407.808 4810633.604 393180.4603 634422.6768 0 858401.9504 0 98645.21462 866895.8269 440264.9225 1473671.422 1147290.613 486917.2401 1251137.719 554650.9586 0 375858.1555 617511.3857 446148.0985 216396.6776 128729.4651 137630.5689 913848.7403 222611.1074 0 98304.06712 524634.2537 739993.2319 0 286931.2745 574460.8431 157136.0711 360626.2189 710016.2237 600732.9871 729337.6553 101148.673 1370992.742 152649.1204 775947.2226 132949.0432 422310.7681 861918.1026 93573.31745 3280216.115 2753338.047 7109355.326 5404115.282 4652213.446 1803392.891 0 0 0 0 3880128.751 0 0 2166060.686 0 0 0 0 0 0 0 0 2892328.568 0 0 0 0 0 63083.14916 0 0 0 0 0 0 0 162950.938 183603.6396 0 1878680.133 0 0 0 2535863.879 525155.4643 915713.084 0 0 3013937.798 2969085.978 6433167.458 7496274.763 1948428.504 3137610.541 0 0 589174.6929 0 1475476.385 0 0 0 0 3998276.057 819740.3324 0 1613656.04 0 0 0 0 0 0 0 0 0 0 1798268.949 1636732.319 2577495.822 0 0 2759091.924 1048928.114 225219.7105 1009611.156 1419378.744 894666.8416 2850066.635 388633.2119 1245045.524 1860327.579 0 71542.99728 0 90791.34913 2384445.121 1777425.757 7822019.974 6243779.689 2901369.297 2351437.834 26663.1428 358097.5928 2213378.348 0 0 114296.2023 316198.8877 36754.96407 70511.33768 1781647.719 3106659.813 35896.51244 208413.062 1311948.692 530512.4985 0 0 0 309742.3578 31949.07732 116145.4004 139800.2617 145003.4837 140463.5389 0 240196.2815 315432.1635 2615166.166 87524.41114 1456143.324 199183.5238 287027.7592 51569.50887 0 35151.87495 2257694.195 173678.7883 45950.47078 275854.1401 2756884.383 2290265.324 7988801.133 5322411.147 C16391 Trinitrotoluene;246-Trinitrotoluene M+NH4 Unique NA 245.0503 52.9 4 245.0504_191.6 94495.80137 0 0 108059.2283 2368913.128 3109765.014 382192.2694 442477.3252 0 716477.4993 980753.5027 496067.1281 532149.9137 944590.0708 462951.0258 1409783.636 857363.7875 0 463887.4482 435056.5791 822297.8551 1524731.337 766236.1212 500334.5954 2619811.438 2485316.338 0 715122.5563 1009702.488 778082.397 0 614880.4653 763470.892 444988.7719 741157.4019 778643.7982 464105.8068 658634.4417 451503.0284 695217.9016 522742.6214 1242563.82 1468107.556 1658372.384 3686054.426 3062000.906 118055.7011 468129.2896 0 0 375093.7541 633507.4173 0 700596.1944 680034.1534 521521.3038 631317.5603 0 0 865311.6489 0 2134239.68 1261073.524 0 0 0 0 1001125.626 531969.1271 629863.7424 0 0 392134.3253 0 528786.8814 1007123.151 492997.3276 0 627754.6531 1154256.891 640355.4612 0 1367415.031 905705.6616 725004.5318 976746.0841 0 504805.9103 523218.8293 1656917.219 801534.3458 1054153.105 2880216.44 3284635.554 1088376.118 1231121.364 0 217069.7156 0 138382.905 245785.5448 223814.5575 824882.3951 358128.9251 512778.8679 373987.3821 0 285655.9679 1000956.453 1166962.815 1029190.586 323372.3135 3008003.987 1327329.58 414249.9536 605213.5997 553603.9202 1159877.856 1079994.609 998915.2008 132274.4825 249443.5878 898634.7636 365934.6488 761955.7306 1663067.165 674410.2561 1557685.513 2986319.17 1784370.258 3116586.358 832130.5671 942580.0242 264442.988 2264144.039 552929.7099 554481.3248 951882.0458 1884981.502 1491727.914 2828684.847 2727871.504 211611.6788 346435.1272 148180.3151 0 0 0 138258.0204 32246.97858 1065505.549 0 0 0 1169063.237 1343094.809 990132.6179 1448557.701 389278.8319 574873.1676 2150381.948 2348791.2 1781120.126 1103827.415 961250.5176 1283821.697 514465.1266 0 0 2018904.585 2004416.579 1574868.601 281465.1565 1424398.813 2643714.782 2633861.74 1894608.784 590869.085 1973580.987 1726566.565 2044571.384 1036316.071 918082.8872 1973526.705 2242977.639 2010504.505 1870708.32 0 0 0 0 C15629 CGP 52608 M+H Unique NA 245.0504 191.6 3 245.0703_35.3 0 0 0 0 1171827.735 979266.8882 0 0 534716785.4 3094601.754 2248666.515 0 0 0 0 3794423.786 0 0 0 6558168.114 0 0 0 0 698774.3063 664984.9027 141321906.6 0 0 0 20476423.38 10377520.7 0 0 0 0 11774942.04 15935723.34 5512087.556 78091048.88 49542441.87 0 0 5718033.72 435584.9031 294084.2448 0 0 0 0 0 0 0 0 0 0 31980472.83 0 0 0 274411027.6 0 281940396.8 36388945.75 3686261.702 0 26466372.48 0 0 0 12952294.58 0 0 0 0 204844547.6 0 0 0 0 0 42739624.85 0 0 0 122664500.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347370.4078 0 0 21977865.79 0 0 0 511409214.9 0 0 0 0 0 13252460 8787091.928 21380346.33 35908900.71 0 0 0 0 0 0 6795180.663 0 187135482.2 34670325.79 0 0 14364799 10440421.68 0 77135820.43 0 0 1238743.523 0 0 0 0 0 0 0 0 0 0 529423.3277 281714.475 0 0 0 0 12129864.44 0 0 30221038.99 9819124.91 56077269.08 9729632.768 0 0 14754464.57 24734316.19 0 0 477195.917 663272.6341 0 0 117299504.7 0 37847844.92 0 0 0 0 83319852.56 0 45737372.97 0 43830024.7 456695724.3 54989627.83 1441859.853 1389029.827 0 0 0 0 C16996;C20282;C20283 Methyl nigakinone;1-(4-Hydroxyphenylazo)-naphthalene-26-diol;46-diOH-Sudan I;1-(34-Dihydroxyphenylazo)-2-naphthol;34-diOH-Sudan I M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple InChIKey=XPMYKCPEDQIDCM-UHFFFAOYSA-N;NA;NA 245.0703 35.3 4;4;4 245.0774_40 6068948.031 0 0 0 6364888.88 4392962.054 3611213.326 4762596.588 19825120.39 5160441.524 4059355.495 9140475.828 3942864.464 5220917.944 5091046.539 8149713.321 8213686.17 6600630.531 2962637.71 7518051.492 7096322.673 3879536.784 3531351.816 7587323.512 3427583.978 7654220.009 16990947.64 2414257.955 6093251.385 2056520.634 7797418.366 3339816.07 9224319.618 5347942.515 1764016.47 12016438.5 7443323.514 5807152.44 4380483.209 11659473.42 6941978.165 3627744.942 3504714.032 2340857.931 4280825.358 4963067.966 0 0 0 966467.3855 0 1052330.215 7244683.342 7134814.231 4605161.868 3969085.647 3341643.781 9421598.131 7706660.129 5232114.807 8559470.524 6078215.228 7156337.464 4215657.425 5602451.518 7527058.306 2268170.64 5661412.543 26999370.38 5738041.326 5935648.419 8128007.113 6780137.357 5093299.05 11996833.34 5933344.383 5005019.929 4139575.748 4043659.892 7516884.073 5332742.786 5214224.402 4328890.474 9418399.779 3480737.379 8168028.646 3969197.902 4464801.012 4294541.389 4139573.137 5561797.102 4848575.2 4872280.144 4670065.725 0 0 0 3680130.587 1072618.778 2272441.66 5881549.846 7048028.949 3474981.729 9998917.474 5401998.002 4527281.182 5915470.245 4978069.505 6706596.549 30387121.04 8236719.301 3671950.536 3890236.645 4369890.043 9195803.995 2882573.878 4759759.92 3872572.419 2976290.344 5145839.293 4972019.206 4857161.643 3957971.668 5250945.737 8120156.143 7108567.553 5924899.026 8693729.908 4767293.713 5051573.64 4933233.666 5313529.948 6508254.245 3867029.894 6814556.291 6270570.091 3229436.169 4474439.649 4247259.703 3279127.125 5113241.218 5299153.464 1275286.003 2620670.853 2092619.28 396349.1949 2165964.186 3054490.451 4987209.481 6582409.057 4970322.39 8227223.423 6811583.413 6672972.239 5925326.153 6305482.709 6771737.095 4507835.536 5810574.396 5774656.533 8533928.691 2851326.506 2902487.614 1620952.464 194914.4339 11250151.2 2862005.409 6518479.495 4031620.058 5316411.202 2706555.908 4494236.137 12227641.18 6719879.145 4141723.599 2045997.083 6114775.615 4590106.342 1352321.418 5976850.068 5460577.122 4345950.606 4096210.377 23556854.05 7698676.493 7270868.888 6663839.653 381333.6793 288852.5958 3967866.047 4567184.177 C00299;C00299;C00299 Spongouridine;Uridine;Pseudouridine M+H;M+H;M+H Multiple InChIKey=DRTQHJPVMGBUCF-XVFCMESISA-N;InChIKey=DRTQHJPVMGBUCF-XVFCMESISA-N;InChIKey=DRTQHJPVMGBUCF-XVFCMESISA-N 245.0774 40 1;1;1 245.0787_268.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269031.5653 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1183760.534 0 773755.9511 726748.2285 0 223104.6443 1021276.292 1062635.204 0 0 167210.4773 0 0 0 0 0 405187.6101 110989.8081 0 0 0 896527.7542 252613.8904 0 898899.0121 850513.3214 0 12557.11888 662704.4145 352376.5522 570476.2042 830594.864 0 0 966624.4166 1022927.392 623322.1683 1323316.902 526117.6046 971661.4343 884868.2337 544280.4997 1024227.146 813301.9464 1073397.366 186959.156 958985.4981 578386.147 368672.1826 0 964074.4649 0 495185.8116 0 0 0 1114917.046 0 1121928.132 493460.5528 294246.8119 1072259.953 1090176.26 0 823688.3602 621525.8211 898853.3229 388897.4935 737949.6933 0 623914.7988 745970.3698 1032945.719 593276.416 588083.2091 486162.0294 440570.1155 758586.6119 697034.5981 882718.5879 817758.6529 971121.5109 832400.6733 1086382.388 889500.8058 744538.6241 743919.9336 972350.2455 380549.7769 271675.3093 758642.0122 870905.5072 424313.96 163570.5221 0 0 801747.6359 840803.9114 1317312.44 328786.65 831953.6278 907438.1854 581147.1846 210787.1388 826580.1155 907732.1594 649711.3437 785435.1193 564453.2704 738719.1871 459106.171 458403.8997 878408.2497 746949.019 1033178.212 926772.7422 997762.0269 864586.6667 702797.5139 765776.4866 694251.2917 C05901;C08466;C08743;C09778;C10273;C12090;C14283 Piceatannol;3345-Tetrahydroxystilbene;Wyerone acid;Eriobofuran;24-Dimethoxydibenzofuran-3-ol;Fulvoplumierin;Oxyresveratrol;Methylstyrylpyron;22-Dihydroxy-4-methoxybenzophenone;Dioxybenzone M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=CDRPUGZCRXZLFL-OWOJBTEDSA-N;NA;InChIKey=IPAVEOUAXMIIKX-UHFFFAOYSA-N;NA;NA;NA;NA 245.0787 268.6 3;3;3;3;3;3;3 245.0826_65.8 2117844.604 0 868657.1979 0 3415476.298 1918239.041 1141064.745 1780980.01 0 2446003.935 3248920.189 3665678.328 882094.0941 2525264.468 1630836.638 1807523.936 2328475.415 1594418.549 1998990.871 1718447.569 1859900.907 1140291.8 1237481.796 2218705.66 1914523.156 1989082.37 1514564.37 2854093.303 2636782.69 2035773.738 0 1004039.322 936783.2931 934716.8851 321018.122 2900742.719 2150471.237 858922.3946 3831177.742 2088609.161 292740.6721 0 2005519.818 2384228.636 1765349.557 2956012.346 0 0 0 0 0 0 773612.6173 1546272.913 1912824.243 2405651.541 2327634.54 700909.5939 1714171.338 4004420.624 0 1391277.785 425016.1163 911885.949 1285027.322 659541.3009 2360221.9 1675097.377 3424891.965 1737149.817 264639.328 680533.1498 1245870.526 717024.4711 1281223.369 4095179.696 2029651.344 3004402.003 2702627.784 365279.6271 1195713.623 2083840.503 1818759.037 2211101.604 1790713.873 1776591.889 1910544.457 960357.8639 2154246.769 1177034.087 568673.5326 886461.2057 1804875.86 2521810.304 0 0 0 0 4113122.363 853603.1155 1424682.803 931503.2243 3479869.635 338083.0506 1052763.129 348826.0166 1347676.593 855080.9352 2504099.374 1119817.681 845810.2733 1146969.998 460280.7956 2777944.622 2148710.395 1487749.191 1144307.79 2397387.113 2738437.674 1853494.307 1028745.893 348276.2927 2617096.138 1122564.462 1039280.736 2398390.589 708813.5558 334824.7873 1758093.856 1737733.847 3097719.581 2725457.938 1826581.735 888548.6425 3614193.849 2022350.375 2534945.688 1142621.112 1863107.673 1183568.374 1946470.456 1555812.367 5157787.741 3449854.157 0 0 1136737.087 0 1025440.039 1229892.402 2800141.533 1194569.776 1505080.067 556971.1045 1560510.043 1506774.917 4681890.262 1235332.199 2634083.073 2659958.853 1589170.86 2422435.412 1969938.511 832365.9455 0 1668950.107 1830733.07 770350.1305 904749.5254 1480895.733 1946141.761 1346707.072 510346.7974 1991227.489 1469006.1 2911653.802 929744.6151 671291.3099 1192989.267 2145472.131 3800609.504 1109192.605 1306223.153 3300087.267 1148255.536 1558973.012 1125152.415 1931455.331 2351246.149 0 1016395.476 C05901;C08466;C08743;C09778;C10273;C12090;C14283 Piceatannol;3345-Tetrahydroxystilbene;Wyerone acid;Eriobofuran;24-Dimethoxydibenzofuran-3-ol;Fulvoplumierin;Oxyresveratrol;Methylstyrylpyron;22-Dihydroxy-4-methoxybenzophenone;Dioxybenzone M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=CDRPUGZCRXZLFL-OWOJBTEDSA-N;NA;InChIKey=IPAVEOUAXMIIKX-UHFFFAOYSA-N;NA;NA;NA;NA 245.0826 65.8 3;3;3;3;3;3;3 245.0996_33.8 0 0 0 0 0 0 1433474.221 1412348.944 0 761198.3404 2510752.939 2254314.154 2309157.034 2366212.895 1860691.575 825197.8014 0 2666670.997 0 663585.3009 2242290.082 2875103.026 0 2865782.904 0 0 1143758.083 1430487.524 0 0 0 1305692.491 1256416.049 0 0 0 1061235.858 1894499.746 597165.4994 4445430.635 264998.8671 3622997.555 3399764.531 2136846.732 0 0 0 0 0 0 0 0 325186.49 368379.5894 1036296.287 1510829.007 320201.2649 1712127.336 348054.0681 1505796.623 7277829.045 1178421.382 2448769.318 2325440.888 1373900.296 1151479.3 1082573.862 1492793.752 1700765.918 1250654.763 1415957.319 1896368.525 396804.0208 588026.4833 1596650.268 1790933.055 1292950.359 2032350.778 1460467.628 3042488.57 1931760.849 2803761.727 1678183.42 3144544.204 2076625.777 7078745.266 1091681.403 1538899.986 1027820.915 1408622.266 2278242.312 2456343.597 392220.0615 496699.7715 0 1807265.338 0 0 254081.2347 190381.8816 153436.639 789544.7368 1221429.488 1639091.183 1936053.013 688830.6774 2063799.644 1773296.718 1968228.016 2376950.745 1462518.907 1983919.514 2241264.179 1250621.195 6206219.264 2166922.484 2140042.793 1439575.589 5605620.423 1357850.275 393336.0767 228973.6243 2022996.896 1778975.141 1355691.139 1333640.535 2754106.353 4331792.61 2786102.388 0 2114112.842 1156837.117 2652526.576 1363813.529 1591883.525 1091267.403 1906747.859 994335.0162 1627874.477 1704285.976 0 0 0 145652.7701 0 0 0 0 0 0 2361617.391 2663803.248 2462818.866 1588021.507 1537916.203 1816609.716 0 0 1524888.831 989033.345 2824967.694 2099236.631 0 0 0 2074152.206 3855349.981 0 0 2804582.27 977811.5255 1499922.747 764727.4715 4579730.97 3043930.351 7527453.457 2095541.053 2011361.234 1596292.039 2457606.928 1053782.076 950534.5626 1652868.792 1986791.648 705966.1721 0 0 0 0 0 0 C08485;C15191 2-(4-Methoxyphenethyl)chromone;(2-Isopropyl-1-benzofuran-3-yl)(4-hydroxyphenyl)methanone;2-Isopropyl-3-(4-hydroxybenzoyl)benzofuran M+H-2H2O;M+H-2H2O Multiple NA;NA 245.0996 33.8 4;4 245.1283_30 0 0 0 0 2893721.109 1173218.975 0 958509.1062 0 0 0 2955878.219 0 0 7329599.773 1917030.594 1388445.413 0 0 3552493.608 4338478.51 0 3675902.409 0 0 0 0 986945.9062 0 0 0 6015445.519 2370623.888 2455780.332 0 0 4879349.473 0 0 0 0 1311794.663 3654006.013 0 0 0 0 0 0 0 0 0 978767.3048 2433617.136 0 3740152.066 0 0 0 1433959.946 0 0 0 0 0 0 0 0 0 3546557.232 6658017.511 0 1707885.381 0 3724156.084 0 949965.0344 6887210.327 0 6103556.023 3682345.131 0 366900.3742 1919356.511 0 0 0 2389076.2 0 4599481.637 2617852.145 0 0 0 0 0 0 0 0 0 1311462.739 703527.9466 3693551.548 3099690.125 1896770.341 0 2302404.664 0 0 0 0 0 0 1667136.872 1505881.096 0 0 0 0 0 992349.1098 1606402.533 3192207.678 10390376.17 2246326.675 0 0 0 2742034.424 3503689.696 0 3649538.347 10242095.55 0 4570995.636 4135775.57 0 0 0 0 2777847.476 1482552.377 0 0 0 0 0 0 1503030.225 863525.2891 0 1274438.551 0 1764125.177 1239888.305 5148317.72 0 0 0 2055878.15 0 0 3077114.41 0 0 2011301.834 0 3513948.242 1795057.123 6806079.358 805789.7807 0 0 0 0 2080745.562 3644276.785 877903.0323 0 1301027.539 7638960.209 1616299.88 0 0 0 5780835.285 0 0 0 0 945266.1751 C07522;C11847;C19231 Etomidate;1-(1-Phenylethyl)-imidazole-5-carboxylic acid ethyl ester;Cyclo(L-Phe-L-Pro);(3S-trans)-3-Benzylhexahydropyrrolo(12-a)pyrazine-14-dione;33-Dimethoxybenzidine;ortho-Dianisidine M+H;M+H;M+H Multiple InChIKey=NPUKDXXFDDZOKR-LLVKDONJSA-N;NA;NA 245.1283 30 3;3;3 245.136_94.2 461665.064 0 0 0 588795.2061 626268.5356 547866.6275 602726.59 0 602040.8466 941460.5676 801136.3754 1265356.152 605734.3945 1029908.69 1210079.208 1227816.165 529297.6727 832185.1393 815601.5156 774965.7741 789146.7574 298931.1316 651091.3981 324207.8262 334350.6702 838559.2609 1328031.329 456773.3077 0 748753.0816 581914.6794 752106.7877 1212289.736 1181622.25 0 0 986217.9757 1304826.769 677503.7375 806605.9446 1186169.742 1079258.139 1113746.265 398569.4659 0 0 0 0 0 0 0 327193.4244 542199.341 1083359.001 505163.1465 1018003.207 632204.9101 757970.6934 103537.5883 236101.2337 772218.6954 853371.2702 1384003.807 1285000.844 1159090.66 1133520.762 1227086.427 1449097.09 584577.5838 607294.5288 1301064.327 851836.2076 841460.7238 815046.9032 776578.7075 480373.9242 665262.6675 974142.0993 1216341.369 756413.1516 1151661.856 775480.8463 762614.3625 864608.9646 1121746.615 796831.5131 404783.9987 733929.7618 855091.8814 663426.9932 805541.2501 619400.9108 975319.3998 0 0 0 0 0 0 683046.2451 765550.1436 836496.5415 482971.6146 1132099.127 762110.6941 623513.5617 863989.9214 988854.2487 521875.932 550261.6496 682391.8024 1069696.739 624938.4633 1002893.139 695095.5805 716914.9642 1089545.852 813185.9172 823132.1497 626490.1805 837753.5897 781684.423 858371.7734 1125476.328 612216.4805 683814.2356 848219.1183 710828.1229 973666.6124 1422213.158 612309.3553 992916.3598 852437.9748 1464139.143 430439.4004 463035.952 1135335.24 519553.756 1662884.524 568308.0372 407186.1671 0 254806.861 0 0 0 0 579892.2707 581439.6811 613725.4645 953122.6179 558266.171 650506.8237 1067144.537 919450.1558 0 0 1356017.612 654525.115 1108497.091 994627.3926 0 748773.7676 172548.5131 848221.8108 1261802.022 684733.1717 312843.346 1000391.472 821594.3707 1160382.315 1132048.042 827490.3742 886223.5521 902153.0079 655540.5723 643930.575 654443.6034 795588.9064 1135065.607 1079227.236 877694.954 172401.2031 1227239.152 640654.0718 543309.6163 0 0 0 579409.0937 C00837 Streptidine M+H-H2O Unique NA 245.136 94.2 4 245.1363_245.9 573638.6309 0 0 0 445406.3473 461683.7895 332969.327 185322.8365 0 407583.0509 320187.2487 312217.9985 339561.5632 503470.1749 378179.0962 711813.6872 558063.0655 174174.6163 557941.7981 441953.9114 571278.469 489411.8255 293768.2939 535661.4014 387819.2063 287976.9431 907190.9797 513190.3591 491322.3295 0 142986.0502 353875.3113 266584.4437 362073.5098 266650.064 0 0 625100.3936 729606.6109 562627.8664 297128.5146 492344.5026 657416.7902 489468.7735 485134.0772 296620.3188 0 0 0 0 0 0 293596.4982 319405.1128 290396.0863 278783.3646 557086.0664 482488.1728 320762.7856 315143.1368 365141.3926 523894.3042 627454.386 783601.1883 642165.1808 835203.981 531727.8706 750083.8028 546835.188 386160.7782 455499.9356 628023.8258 355173.9509 278468.9697 389693.2296 186969.4619 438315.0452 286176.4574 400817.9975 345299.0632 343094.1282 337178.05 786382.3 233439.5972 643091.3626 423977.0329 311139.7346 259093.2601 413279.9063 346783.7772 218625.1804 326321.801 595276.387 277835.3677 0 406764.7132 0 0 0 0 169038.3177 197910.9609 424510.0505 361942.1944 506956.2603 458830.859 641057.3994 674834.5098 556514.3259 0 355372.3584 633837.4347 348396.4626 620647.2533 172724.0643 451148.3721 451326.2375 799834.9288 530587.1051 401787.2933 205742.8114 216640.2247 571976.7108 265979.2958 408177.0992 255370.1472 307673.762 603909.5049 668859.9638 608246.1017 546523.9181 436189.9994 350580.0943 524060.9238 599452.0462 369259.5702 424650.0338 436042.8004 321131.2827 439999.8548 134346.2648 366866.1439 0 0 0 0 0 0 292785.2836 343258.0075 306358.4546 148366.6529 539765.2517 519782.6118 414134.7433 767438.8933 0 0 376755.1895 239070.9457 428230.6577 265731.2348 0 355029.9456 597286.3111 679772.7153 585646.3826 183003.128 263459.079 795885.2852 670839.9317 516585.2532 295270.7731 455080.829 349944.3564 653028.8326 519354.053 419070.545 523629.0496 134244.6392 373460.9986 185446.6316 619041.8151 255438.6376 600945.1363 317513.4648 524521.3445 0 0 0 479850.9962 C00837 Streptidine M+H-H2O Unique NA 245.1363 245.9 4 245.1381_19.2 0 399938.4207 0 0 289855.3859 216103.4946 201155.1241 159028.9014 1316837.979 171645.8154 188947.6196 126272.2601 176079.0137 155855.7537 207313.272 558993.1807 189358.9185 215507.7277 746417.625 648335.5502 188875.2246 200553.5894 249615.0127 711726.7051 217945.9867 186127.1986 164881.459 467596.5041 216525.1358 12011654.08 237432.0708 161950.6555 183944.6092 663388.5355 135214.6315 8554205.753 377040.1264 567944.8998 0 0 0 137686.9998 1533445.756 148734.6929 135082.1726 0 0 0 0 3770473.554 3548170.946 0 895243.7791 762392.9669 571561.708 223965.8059 1183045.83 340207.7698 436341.0567 160057.1946 1709409.782 2938243.413 0 791921.0766 0 118699.8639 0 856316.9246 0 1426358.11 297686.9208 1294994.69 1026654.283 156380.4484 0 0 421172.5169 259571.8895 2498480.601 918097.5316 1638680.571 335804.8056 485611.1675 262485.3221 388576.1718 207057.3391 0 236902.9017 362428.0433 469876.9196 1254347.883 0 547750.6033 623330.0659 955169.6054 307756.2402 4312250.734 732696.1385 0 0 0 0 0 0 0 3479423.734 2737761.356 0 6965041.293 0 0 0 0 0 0 0 0 5311003.798 0 0 0 0 0 3307159.101 0 0 2493225.46 0 0 0 3384357.267 2568583.447 0 3415258.047 3000729.404 0 0 3727869.288 4247545.189 4046729.734 0 43956.25515 0 0 0 805473.8546 0 0 0 0 0 0 299036.2086 0 1179264.01 0 8769170.851 9562675.055 2488023.194 0 1801477.832 0 0 0 0 0 4423155.554 0 0 0 0 0 3909666.534 0 1120590.743 1385824.799 0 1492326.518 0 1126161.011 0 0 0 0 0 0 0 0 0 763629.5034 0 C00837;C00977;C19537 Streptidine;L-Tryptophanamide;Triethylene glycol diglycidyl ether;Etoglucid M+H-H2O;M+ACN+H;M+H-H2O Multiple NA;InChIKey=JLSKPBDKNIXMBS-UHFFFAOYSA-N;NA 245.1381 19.2 4;4;4 245.1627_62.1 0 0 4305248.624 5533254.672 0 0 0 0 13427796.64 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5095144.707 0 0 0 0 0 0 0 0 1483383.507 0 0 0 4703215.681 0 0 0 0 0 0 6641410.86 5181404.99 0 0 2930804.698 4083970.571 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6828434.983 0 0 0 0 0 0 1997626.624 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3128359.686 3102638.916 0 0 2216124.315 2136028.733 0 0 0 1543513.544 0 1646389.064 0 0 0 25885308.41 1523899.386 0 0 0 0 0 0 0 0 0 0 0 0 0 1902929.385 1683112.779 0 2883179.711 3843603.182 2746228.222 0 0 0 0 3342020.013 0 0 0 0 0 0 0 2144883.509 2106930.51 0 0 3981355.331 2561159.892 0 0 0 0 2052425.993 0 0 3392313.132 0 0 0 1399471.506 0 0 0 0 0 1244158.371 0 0 0 0 0 0 0 0 0 1818945.99 0 0 0 0 0 0 0 23645848.55 0 0 0 2349053.468 2675444.586 0 1365225.662 C10624;C10750;C10781;C10782;C10789;C10790;C10791 Verruculotoxin;Anagyrine;Rhombifoline;(1R)-3-(3-Butenyl)-123456-hexahydro-15-methano-8H-pyrido12-a14diazocin-8-one;Sophoramine;Thermospine;(-)-Thermopsine;Tinctorine;Tsukushinamine A M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;NA;NA 245.1627 62.1 3;3;3;3;3;3;3 245.1861_29.2 15923842.84 127215834.6 38823767.11 39467511.72 0 0 0 0 0 0 0 0 0 0 2771994.988 0 0 0 0 0 0 0 2201610.236 0 0 0 0 0 0 0 0 0 0 0 6614194.007 0 0 0 0 0 0 0 0 0 0 3198115.834 39031582.06 38579206.72 136803494.8 132516784 44882275.33 46103124.59 0 0 0 0 4512516.588 5504824.399 15228504.2 0 0 0 0 0 0 0 0 0 0 0 0 0 3953595.396 0 0 0 0 0 0 0 4988404.429 0 0 0 0 0 0 0 0 0 0 0 0 0 40951041.93 42224033.27 132662368.1 116303078.7 33421861.23 32519558.09 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30236930.93 28838605.58 117843256.5 118081447.2 34733962.83 33023846.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31749096.92 29586253.28 121008327.5 20274107.54 C01255;C11332 N-(6-Aminohexanoyl)-6-aminohexanoate;Leucyl-leucine M+H;M+H Multiple NA;NA 245.1861 29.2 2;2 245.2263_12.7 3662841.751 0 0 0 1333649.296 734044.9691 0 0 0 0 0 0 0 67343.29734 52030.3849 0 0 0 34184.78072 0 0 93324.2719 156471.6433 0 73171.90576 0 0 95932.90642 0 0 0 0 0 0 0 0 34694.07199 0 52538.72689 0 0 0 0 0 0 0 0 0 0 0 0 0 529238.6081 353656.5803 264793.2624 175229.702 98166.52125 223302.327 263085.9834 225927.038 239347.7995 155205.8639 143121.4262 0 0 217613.7324 201657.4957 0 0 155118.4719 235595.4731 0 110958.9451 110287.8333 198613.1555 0 0 0 0 0 0 0 0 0 0 0 348448.4575 0 217790.729 312315.7232 0 0 227122.502 291875.9432 0 0 0 0 0 0 187930.2894 237466.6169 130372.6785 193882.8214 172363.8856 170307.2991 100852.072 187145.5392 212552.9727 0 0 386972.3149 0 0 294670.9536 0 0 208279.1754 158022.3971 183415.928 205316.4395 106306.8425 143620.5814 233751.653 0 0 149026.9412 0 0 0 0 0 64752.07669 0 0 130164.1401 184358.5715 0 0 0 77323.96733 91670.91756 0 0 0 0 0 0 54756.61553 58762.48986 47797.66736 36894.98041 255103.2407 81260.81531 19393.42783 102167.0924 0 0 0 0 116848.3684 74037.55745 0 0 0 93351.31909 0 34678.42309 86758.05967 68082.005 95110.96988 0 0 54813.14487 0 0 50792.78781 0 49509.89891 121435.7708 69095.91237 450170.2127 0 0 53632.68619 79786.38072 53754.73816 0 0 3189974.05 4221406.217 - - - - - 245.2263 12.7 4 245.267_25 1410553.391 0 0 0 959153.957 797250.0748 1424961.888 623242.4665 0 0 2558696.633 0 0 4498531.509 681885.3764 1228950.447 2819220.807 2418911.74 4486222.085 1649200.194 3716229.173 0 1317254.017 0 674041.5511 1103743.393 0 0 1948032.945 0 0 2276244.99 1057127.845 5021442.009 1769647.149 0 511939.277 2163844.775 2016535.258 542118.9222 878518.8687 0 0 0 830249.0404 710666.0159 0 0 0 0 0 0 2892362.413 3376694.836 429423.4036 3652575.762 3385414.07 2299799.747 313291.786 1013934.897 1931334.644 2230968.336 1555196.736 2078291.783 1937927.445 0 1360833.499 1993101.048 1934735.214 2567899.825 2463284.517 3545308.871 2359711.764 2350256.458 1639241.178 350364.4557 0 1498696.05 2249258.668 1969753.337 1846530.455 1236955.039 0 1023650.196 778296.0581 1691009.906 4029206.538 4857833.329 2885948.68 4683576.07 2243676.568 2318209.314 1246078.467 1280621.371 0 0 0 0 0 0 2342088.761 2352440.068 1740233.627 588505.4462 1350533.936 1331197.434 1677127.228 326064.5954 9149936.029 573437.1288 1270696.327 1322880.227 431112.2548 1156021.51 350006.2441 893698.9151 1040033.088 3005678.703 1388249.475 340974.9333 2427190.373 2036936.385 1744579.431 755811.1633 516144.9223 928923.7667 1426130.299 1157672.988 1933150.735 1881598.296 1432287.845 1924782.39 546124.4908 2374048.095 3205049.683 1748664.981 2965891.624 2288741.475 1784461.937 1945468.566 1637757.928 1300225.243 0 0 0 0 0 0 1952688.862 1681489.946 2862461.42 3706688.616 2869866.588 2821872.379 2633314.025 2940208.959 569959.1427 4156120.86 1098779.056 1202755.686 796102.725 627824.7449 0 0 0 2066425.565 737821.0605 1932638.088 1992973.626 1121940.325 1867913.255 310830.6736 2653934.392 2800094.738 2666384.722 1574462.191 3372292.748 2003966.115 1893197.973 1668477.909 494389.7851 891353.178 532805.2831 859734.7569 1046268.459 702071.7013 916786.324 0 0 0 959744.6479 - - - - - 245.267 25 4 245.9155_285.5 790978.1238 0 0 0 1122888.144 1118762.128 992117.6263 1567369.201 1322169.689 1396301.267 1081234.142 1216047.321 1281079.993 1247724.284 1314978.336 900660.1177 1488413.936 934395.5036 1275879.129 1112532.678 683885.5173 1127658.484 1352427.552 1370175.67 1357230.401 1148609.474 1466285.574 1485832.885 1163745.282 1873136.12 1563968.364 1524100.636 1427417.258 1881178.516 1522434.809 1598887.375 1337700.178 1322459.76 1383112.604 1307516.499 1166977.328 1048675.712 1189466.196 1538738.822 1277906.712 1360474.533 0 523792.5751 700487.9366 852842.5772 915322.4794 638078.0838 1612163.909 1958675.901 926814.2939 1334096.856 1627105.693 1620041.899 1684640.347 1585535.715 1975626.525 1025319.066 1236768.114 907710.9996 1449661.394 1697991.53 1834605.875 1493941.035 1463014.551 1350394.882 1808718.834 1350962.591 1551512.916 1613350.373 1652382.439 1381152.435 1251052.506 1155139.23 1452742.48 908818.7803 1168658.779 1036600.774 1187275.869 1220473.19 1333667.619 854157.3617 1315637.135 1107297.093 1581614.769 1313391.115 1680829.108 1403277.027 1107512.557 939994.5715 1114606.81 1028972.373 1155317.75 1988797.796 1090381.547 1003260.493 2129475.937 1508641.572 894881.0012 1665727.424 1080943.871 1164453.915 1073052.808 1052555.718 1359246.677 1058839.529 1175762.956 1032696.341 959488.0686 1064162.898 1090802.983 1479020.778 1529011.659 1410378.232 1403458.055 1470913.438 2106434.06 1661631.981 1643595.121 1783674.627 1261149.755 913045.8751 1289913.866 1101115.535 697798.8064 968702.0569 958670.4623 1294275.78 1299840.691 1503486.307 862953.9302 1117585.232 1307138.509 1128359.983 1451978.458 1504302.903 1241412.665 1160204.855 1036531.713 1279631.97 1264638.815 1064995.653 795647.8359 731704.0493 2047511.276 1419074.809 931643.3304 2105579.07 1879036.723 1574948.015 1533876.549 1270492.415 1138754.486 700087.4571 1044361.31 1168629.683 1151936.074 995511.521 1323430.77 1211735.521 1425099.305 1062532.904 1351514.51 1769778.688 1343552.741 1049412.801 1149157.502 1444480.099 1639799.29 1237610.85 1188226.85 1256850.196 1382348.6 1720202.506 531359.5737 1688887.626 1230068.723 1621670.365 1270828.733 1157552.016 842979.9931 1409269.842 1663347.942 1033707.652 996504.6842 1109774.346 1381051.037 - - - - - 245.9155 285.5 4 245.9493_69.8 10008152.67 4521410.877 4872098.893 5359896.579 1009144.503 979788.0334 1634107.642 319899.5991 201981.3438 662843.6127 296632.6887 682632.5779 483824.5534 706082.2592 419998.2344 446330.3364 194928.5363 254217.3684 260179.1597 417286.1195 138197.5623 388606.8212 364342.6951 459974.7393 886449.2737 944634.9359 257520.9568 239420.8698 515724.0791 544642.3975 524311.3522 283217.9571 508420.0979 413170.4236 576481.3112 335581.4382 765819.5267 408935.6851 114220.759 371591.2063 344939.6836 455861.848 424178.126 408751.8235 997432.8291 846032.1241 5563125.385 5816025.19 5456291.805 6247353.836 6165252.989 6486456.393 586797.5241 622663.7848 358256.2491 259716.021 374194.025 2241644.239 303888.6362 401137.47 510207.6564 265019.2157 1863942.965 409150.212 432621.26 0 368645.8747 756951.6591 897654.3211 336448.7272 435613.7696 385509.1777 552590.1954 554548.5872 343324.1902 934755.3836 339939.5011 271393.6996 340693.7889 290074.2264 337528.7872 1455351.808 533677.8691 292466.1458 804067.918 359021.396 414668.291 376397.5812 240605.7255 540032.932 287279.2684 167244.3433 826777.9957 908236.0688 6591094.408 6617217.575 6543452.319 5931452.839 6455311.318 6272226.158 487771.8066 388851.3226 191156.3304 1216124.225 311761.9181 352113.7124 360620.6532 0 464484.9263 406474.0298 436913.7189 223803.8522 204786.8596 504314.5311 570234.0264 219729.1921 0 0 0 387751.9556 444876.3168 388068.4341 552665.3183 177992.0134 0 323417.8196 192101.4141 2132223.135 638272.3449 1596518.867 543680.495 241252.1007 257834.7805 208056.6755 284101.3055 845236.9911 291633.8883 359685.855 0 210112.203 766412.0978 723831.1085 6131504.013 6125668.15 6405985.382 4314723.955 4960167.45 4792476.747 405887.8106 435370.5044 332895.8999 286746.5262 420217.9018 0 277104.9386 0 280356.5343 422278.0792 332336.8933 615817.7984 364428.5538 413103.8094 0 356507.6795 2130232.968 810189.44 561501.3886 365858.7396 370215.1734 377234.6191 2300995.384 412019.6753 360324.3317 339674.427 631438.7944 413108.1115 303941.2912 505303.4737 427806.8406 319035.2775 552385.1974 364666.9181 329733.3043 384658.0608 472248.004 631226.6461 635821.8475 4729617.134 4630877.038 4524360.323 9647735.086 - - - - - 245.9493 69.8 4 245.9589_112.6 0 0 382447.8152 663556.3608 3896203.722 7711807.631 0 9032244.137 8161146.389 13420799.54 12432008.06 9691688.466 10186605.28 6773133.039 6834337.529 12540149.14 9281667.323 1785610.727 9413022.712 0 9064441.651 15827427 6081840.979 5617386.992 10140791.25 7732401.596 7094728.812 6596009.15 11305876.55 7775721.234 8432003.097 7286692.694 10136633.69 8429221.523 12259809.21 7491622.458 9644767.805 8929671.512 7112803.352 7326926.878 7245362.117 10904038.9 17063838.88 9186283.087 8928040.202 14981297.41 949589.3773 715472.4348 1213112.017 656546.3608 0 0 3578133.23 4686564.489 8162352.823 4982455.101 5661315.319 5989716.622 7347156.554 8010613.492 3900568.963 6500086.144 9486278.36 6293178.065 6448962.763 5264241.083 6042341.949 7324687.351 7389864.815 7491158.974 5740454.106 9552713.926 3266778.794 3220224.573 7558036.681 12717130.05 8507040.022 4709667.464 8033139.907 10014770.66 5161542.738 5474058.072 11462666.75 16851268.48 9677509.321 21106374.68 13095741.57 11354247.78 7627615.003 17296125.6 7875300.031 12122063.32 12497364.89 11294241.04 0 0 0 277359.9232 279018.331 293870.76 1920307.934 1931184.66 11642922.08 4608465.334 10920400.91 6248734.199 6999969.429 10422562.32 11662402.41 6552312.941 9321160.052 4395455.833 14174629.65 8786056.699 5258136.304 7733165.912 6581951.533 7341814.203 11402173.92 7566216.03 1865769.973 1570250.175 8468402.126 7017829.429 13994534.87 14477397.79 7271057.211 10450116.71 17459794.41 16324985.08 16222071.37 8610095.437 17088010.23 6750142.459 14045198.85 6376081.672 8220233.855 7390105.959 10513861.66 9111936.464 6194209.027 6650516.788 269963.0636 262736.8114 214747.9048 1144237.717 1099103.707 1215974.033 2230833.313 2341065.109 10903861.74 3292496.165 4183970.496 3740718.477 8777067.448 12921416.81 7648886.916 9152034.795 5679448.878 10502812.6 14399058.74 17197347.49 11528614.84 9527422.841 6793238.25 10034841.23 8284300.477 2122116.99 2207402.272 14969932.1 15304837.66 6048103.346 2928544.585 9961318.329 12852209.46 15880640.8 9912779.538 6636015.7 20126764.94 9605255.729 9456016.148 10216877.38 6686456.774 5067656.719 11475833.31 7307285.902 7347075.251 1423435.912 1487640.671 1254779.014 1211466.271 C10917 7-NN-Dimethylamino-12345-pentathiocyclooctane;PTCA M+H Unique NA 245.9589 112.6 3 245.9727_97.4 5814685.372 2908942.081 2434677.819 0 0 0 0 0 526090.4067 837548.1043 478963.1578 3105994.884 2317345.705 0 614422.4357 0 1245621.69 1418642.24 0 0 0 0 0 1059592.514 0 0 531524.5088 0 1435595.537 0 1170960.448 0 937534.64 1674946.296 0 1490882.753 0 496780.7165 0 0 807345.5995 1769095.027 0 0 0 0 1978809.36 1718207.827 1009793.773 686966.6966 1336511.108 0 0 0 654208.6662 493053.3414 932254.1672 0 549174.933 0 0 0 0 1054918.918 0 0 557608.272 811083.8585 782849.6065 996736.7277 0 794576.2473 0 0 694003.8501 0 0 0 0 0 641028.4078 0 0 712985.1257 0 1415072.429 553979.4701 0 0 0 0 0 0 594343.3157 613877.6655 0 1081344.568 2037230.127 4601816.367 445667.7382 0 0 203079.2987 0 2608576.053 0 0 0 0 277135.0339 0 0 81452.40087 566324.7765 0 0 0 0 0 0 0 0 1407337.189 493381.5805 0 1218325.095 0 0 2992849.604 2042001.402 0 605656.6476 0 0 0 0 0 0 0 0 0 0 0 0 5622886.739 1328105.734 0 2833065.969 0 0 0 0 0 0 0 0 0 1064342.226 276693.2711 1176393.11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1134460.472 2392760.17 - - - - - 245.9727 97.4 4 246.0182_75.2 0 0 0 346008.6291 0 0 0 0 0 2680993.909 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1389057.296 0 0 0 2052264.485 0 0 0 0 0 763391.5246 0 0 0 0 0 0 0 0 0 0 0 0 0 0 919703.7578 0 0 0 0 5429392.408 0 0 0 0 0 0 0 0 1375125.609 0 0 0 0 817608.7787 695418.5916 0 0 0 0 1037493.338 1154091.928 0 0 811390.5102 714786.6453 855096.4775 934208.2661 745748.3471 756412.2305 671180.1142 913716.809 0 0 0 0 0 0 233251.5715 217924.6478 936788.8908 792664.5447 2418692.169 2733554.289 1289661.435 761834.7407 728030.9939 0 2008407.912 833214.9089 1057553.966 1550431.118 1115302.351 804742.507 710106.2865 1173390.872 1049076.878 963902.4786 232654.4277 294836.3634 1010352.929 1648481.865 4225416.776 2292508.809 2262708.074 768274.4733 1297080.013 0 1004943.651 857870.9934 1275805.896 559225.971 1721798.595 306285.3157 1152534.826 3203750.018 923698.1392 558746.9397 347475.081 491821.7973 0 0 0 0 0 0 0 0 0 1309492.252 0 0 0 979790.8494 3970798.485 1112007.049 1154523.482 0 1185642.365 0 0 0 0 0 770844.1 0 613075.4299 0 0 2751929.528 0 606669.1271 0 0 0 0 516327.022 1438441.503 902367.8764 0 0 0 1490883.989 334161.3767 0 0 0 0 1722495.067 C07037 Guanfacine M+H Unique InChIKey=INJOMKTZOLKMBF-UHFFFAOYSA-N 246.0182 75.2 3 246.0252_61.5 422629.8942 2745822.938 1958423.778 2103674.013 794716.249 0 3595117.541 0 0 0 0 0 0 0 0 0 0 1194515.026 0 0 2273951.293 0 566592.4519 0 1032712.433 0 0 0 0 0 0 0 0 0 0 0 0 0 526461.3943 0 547712.7272 0 0 0 514256.4021 233640.1556 1878707.703 1823239.78 3259486.271 2864112.108 2973080.59 3354876.37 1069574.722 476148.7497 0 776774.5663 2365518.92 353117.5588 376997.2054 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 546639.2968 0 0 0 0 946513.6498 0 0 276399.924 497748.5925 512720.9697 2460686.767 4428178.672 2500176.261 2772296.255 2355158.075 1725427.134 253418.2136 472771.2013 0 0 0 0 0 0 0 0 292734.1746 0 0 0 0 0 0 0 0 0 521579.5606 1101946.601 0 0 0 0 0 0 0 0 378928.1992 0 0 0 0 0 0 0 0 2250892.963 1866843.96 2042943.999 2296860.176 2164109.867 2478501.908 1821504.06 1176006.424 1528546.255 551758.7128 0 0 0 717657.8996 0 0 0 0 506186.9944 0 0 0 0 0 0 0 0 0 977898.3526 645780.1144 0 0 0 460164.6938 0 0 0 3885879.435 0 0 0 0 0 0 0 0 4534646.918 1301469.388 1165434.862 1235306.361 2003191.697 0 C15427 2-Amino-12-bis(p-chlorophenyl)ethanol M+H-2H2O Unique NA 246.0252 61.5 4 246.0304_192.7 0 0 0 0 0 959896.9511 0 0 0 0 0 0 0 0 0 432762.1644 0 0 0 0 170176.3795 0 0 0 345243.2947 612420.8043 0 0 0 0 195994.1075 0 0 0 0 0 0 0 0 0 0 0 162116.3361 0 535130.6308 461313.0586 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305637.5902 248699.0188 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276402.4708 1120434.621 0 0 0 0 754068.897 0 0 0 0 0 0 378931.1141 0 0 415737.8075 0 401958.8609 1354138.168 0 0 299524.3054 0 229544.4115 292157.1512 379437.928 279276.5167 330976.8376 313736.3214 0 0 0 0 0 0 0 0 245013.3725 0 0 0 569815.629 115762.6597 214577.5629 481157.2362 0 0 352993.5314 817810.0039 971474.8929 872853.5778 326370.3684 208378.9942 190356.1423 0 0 574791.4699 402389.7425 506762.5001 0 450452.0685 1023352.363 564773.1772 559171.1931 372233.2828 343496.0535 239581.6627 290646.479 488815.0019 212674.154 307626.0362 556426.8204 467773.4234 349243.7491 0 0 0 0 C19060 Chlorbufam M+Na Unique NA 246.0304 192.7 4 246.0359_191.1 164059.0804 0 0 0 7286029.132 6992430.181 375487.8773 907415.2461 1863244.905 2973412.311 3146148.994 1620301.518 1531775.765 3297875.571 1165090.747 4238384.918 2118776.69 642241.3038 1539015.829 1211942.083 2799663.799 5316105.792 2605999.406 1569511.058 7589062.992 7826423.861 0 2526791.925 3472065.517 2528610.615 2588337.258 1432950.497 2390535.849 1549503.421 2622767.959 2431168.993 1395859.095 2220498.668 702871.8135 1582697.697 1534802.349 4114465.709 4748963.686 4393211.346 9358912.931 8511870.018 0 0 0 2225219.839 4144840.68 3153659.196 1712848.847 1127329.109 1337666.463 1349659.744 1184504.801 2138684.517 2037837.754 1545460.809 0 1657574.227 6020224.211 1390955.693 2398715.066 0 0 2510776.02 0 1242261.345 1365886.123 2205213.425 1621088.481 1649558.47 2301634.097 4089015.937 1993912.981 1097044.238 1869046.303 2579455.203 1663087.449 1973135.72 5083630.068 3501458.346 2727244.172 1972829.18 2152565.005 1788516.241 2489369.939 6221364.618 1632952.101 3594384.163 10248192.24 10770800.85 5311447.693 4788730.416 0 0 0 0 724167.6579 584464.717 2718853.908 298501.6272 1552692.996 1608747.409 1301149.981 1425248.593 2967136.346 3778055.78 3247503.92 1770346.882 8353360.338 4381639.157 1466965.17 1928461.508 1424883.861 3607791.241 3161206.757 2612376.183 581654.5519 418081.1269 2761716.651 1059164.429 2436514.724 4705121.369 2167205.209 4400375.776 7871472.746 4712445.73 7976636.689 2032495.672 3066406.527 1118001.382 6448244.003 1974529.112 1754791.715 2952329.37 5109032.733 4695501.633 7184989.5 7871561.237 320094.5292 229819.2641 0 0 0 0 0 0 2820249.571 0 73649.30529 106022.1826 3393280.613 3743623.079 3021293.849 4380523.819 1145840.828 1894170.297 5829611.858 6668158.462 4994055.533 3728291.625 2890436.373 3840191.094 1838710.929 0 0 5960661.952 5406795.531 4407432.675 784867.917 4112245.893 6643519.321 6670347.236 4719629.69 1899167.991 5525136.865 4267486.297 4698996.25 3108107.781 2785502.15 5463949.198 6471460.388 5719345.829 3792873.67 0 0 0 0 C04111 3-(Phosphoacetylamido)-L-alanine M_[+4] Unique NA 246.0359 191.1 2 246.0377_108.5 0 1082148.709 0 0 1295269.044 1542969.528 0 354181.5566 0 881183.8375 1858605.923 1108393.453 1990022.19 1270657.886 491323.4117 1989763.427 1151207.751 309819.4977 523982.6021 801458.4275 424846.2198 958081.3302 452547.1124 696450.6814 1704440.633 1604825.297 0 766293.0869 1620684.456 1565341.817 1180212.749 720946.7617 644180.4189 789734.5044 2160748.035 1752404.489 1490377.177 1057805.636 269704.0562 1063003.09 1382746.917 861495.297 777176.2692 543680.4645 2354354.053 2532340.709 0 0 764058.5581 470677.1414 570841.8209 364666.4326 1092813.818 548607.1493 352684.4553 508676.9554 266697.6006 1024985.058 597929.5127 0 0 473384.214 1512247.394 636217.499 1258385.363 0 0 1667365.398 0 0 1409772.347 1595973.032 697883.6144 568608.2989 1201930.549 564826.3813 1418601.645 0 983599.7813 1405306.301 1172054.947 1704181.086 1022730.328 1002475.936 1349626.932 2276078.487 1391566.847 691880.4003 1160045.525 2159428.359 1118698.921 937243.2217 2816266.961 2693947.7 712258.2946 562628.7872 0 0 0 0 383864.9961 504626.1265 989845.6248 708460.102 483384.1057 846241.8014 990799.8337 1299579.982 708156.6398 611793.4048 734577.2866 1055690.321 1779766.16 826299.9561 790857.8179 613255.0314 947060.757 1229124.374 836323.1033 1055819.482 526473.7536 467870.6331 901943.4152 1241751.167 1274935.956 1654082.089 708611.6683 1602428.944 1645342.643 0 2347506.604 873943.8427 1703027.14 1087431.605 2605219.444 921560.3814 1263317.408 1600024.97 1831293.11 2046716.308 1925154.512 1851393.441 384183.1207 1870657.851 0 1215660.161 0 558659.1634 334165.75 395057.7492 1153249.52 353799.2566 402163.0937 710255.5281 1402596.332 1710062.435 1116326.613 1249429.787 738618.2052 443998.6253 2247696.145 2328113.096 1564926.969 1120792.661 565255.1576 1624492.438 1044952.981 439560.1021 361647.3509 2176226.176 2139706.311 1267717.244 234284.233 1581064.397 2397620.655 2007562.856 1824027.409 509417.0587 2322863.432 1688956.77 1973729.755 1531253.68 1167986.832 1039308.701 1797962.777 981666.6003 1452440.753 175982.5191 0 210612.5775 155526.0756 C01249;C03147;C05645;C05652;C11319;C14764;C19686 78-Dihydro-78-dihydroxykynurenate;N-Malonylanthranilate;4-(2-Amino-3-hydroxyphenyl)-24-dioxobutanoate;4-(2-Amino-5-hydroxyphenyl)-24-dioxobutanoate;35-Dinitrosalicylic acid;2-Thiophenesulfonamide;3-(1-Carboxyvinyloxy)anthranilate;2-Amino-3-(1-carboxyethenyl)oxybenzoate M+Na;M+Na;M+Na;M+Na;M+NH4;M+2ACN+H;M+Na Multiple NA;InChIKey=ZDSSCYCDBASEJQ-UHFFFAOYSA-N;InChIKey=YCJNYHCCOXVYAF-UHFFFAOYSA-N;NA;NA;NA;NA 246.0377 108.5 4;4;4;4;4;4;4 246.0734_34.7 0 0 0 0 0 0 0 0 44728872.32 0 0 0 0 0 0 248204.8865 0 0 0 1096730.714 0 0 0 0 0 0 12580487.5 0 0 0 1553802.845 691122.772 0 0 0 0 0 1837128.28 356133.4176 5889312.15 4157488.383 0 0 445741.3826 0 0 0 0 0 0 0 0 0 0 0 0 1513176.997 0 0 0 21120708.96 0 21794448.56 1372604.076 0 0 3907717.172 0 0 0 0 0 0 0 1808628.67 14232018.29 0 0 0 0 0 1149579.486 0 0 0 0 6049566.03 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1253987.147 0 0 0 42784289.54 0 0 0 0 0 2066365.974 94565.88355 1216139.335 1626345.324 0 0 0 0 0 0 0 0 14897685.18 1895145.136 0 0 402432.7981 0 0 5685481.821 0 0 0 0 0 2088974.622 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1841728.145 0 0 0 0 0 0 0 0 0 0 0 5117588.313 0 9648550.42 0 0 0 0 2693903.839 0 402241.7655 0 955906.0865 30151374.45 1374123.763 0 0 0 0 0 0 C19105 Proglinazine M+H Unique NA 246.0734 34.7 3 246.0796_64.4 0 0 0 0 1340237.313 1841736.952 0 1583246.38 0 2317156.437 3461196.29 2979197.197 2455950.035 0 0 3783122.176 1817957.274 2875808.293 1406142.039 0 1889564.217 0 1550602.051 0 1323643.844 1773270.22 3802962.238 1748643.81 1191782.95 1546038.548 1615111.264 1562728.522 981105.4459 2841554.659 2239125.445 1437100.93 2423936.587 0 4848333.073 1840581.775 711750.1671 1437900.541 1835295.208 2124269.554 2796255.86 1683906.606 0 0 0 0 0 0 3246087.182 3593842.193 0 1464333.851 0 0 5882624.541 3493463.265 0 595185.5245 3358747.945 3004988.196 1839564.338 0 0 2286310.224 0 3469712.838 2114608.523 2726844.179 61778.70761 2799034.054 1428897.29 2161691.543 971655.5231 0 0 3262289.567 3547443.425 0 747590.1829 1959845.785 0 576282.9331 3032837.232 3547055.49 2638715.27 2518755.441 0 2116251.494 772607.721 2224553.364 0 0 0 0 0 0 1373009.983 1703815.648 2016274.369 2652381.828 3414280.442 2185994.037 1994185.039 1525774.142 1333161.545 8172514.771 2573309.535 0 1460820.547 2321217.082 4645915.767 0 1583829.751 1622370.094 1651751.138 2179588.868 1055880.072 2605317.14 1432798.915 2610097.131 1789681.195 2359489.033 4975366.089 3728456.605 2169306.001 0 1612332.126 2541261.77 3711274.309 2074843.269 5883200.829 1814204.684 2107538.192 1227315.607 2239829.012 1179455.063 1295020.837 992584.3346 0 0 0 0 0 0 218658.7219 1705996.217 1676422.974 1863774.032 2199986.893 991974.7513 0 3042076.755 3186069.137 3068561.014 4452482.65 2907346.424 859898.6223 1031090.274 3656872.129 4388562.836 0 3338834.179 2044784.34 233811.3376 881697.42 1605675.118 2690121.766 4879779.763 376492.3724 2697483.133 2284389.956 893539.4596 5666567.915 1932800.261 1012331.276 817540.4362 2015282.511 1063793.459 5532386.488 5316859.476 936402.2661 1868900.926 1537842.264 0 0 0 0 C12798 Tulobuterol hydrochloride M+H-H2O Unique InChIKey=RSLNRVYIRDVHLY-UHFFFAOYSA-N 246.0796 64.4 4 246.0918_69.4 1073841.135 0 0 0 1053133.152 432686.4787 0 715008.7784 0 1676609.404 1041921.727 2415231.356 2388369.786 844331.1586 1829457.864 353730.0579 2221489.375 2255055.212 723258.6879 0 913275.8692 2640278.491 3024250.072 2560380.399 1469958.521 1022451.417 0 3994131.273 948807.3244 4464732.14 657493.1469 867155.6589 3914337.521 0 0 4131152.697 3142116.26 385575.9801 667407.0624 2293037.893 833337.3875 287083.0556 431492.3735 719065.1086 2528326.546 433299.0514 450883.4006 485844.9165 0 0 430327.6655 578920.8612 1191105.528 0 0 109972.9462 3295637.842 735619.6449 647165.7696 0 0 880993.872 808472.3806 0 0 0 1419400.033 0 5531165.97 0 0 0 0 0 1788496.043 0 4887382.266 0 0 0 0 0 1532497.427 1629385.278 0 2289588.946 0 0 0 1273872.532 1218411.655 2328857.219 901989.0085 127971.7806 0 339282.6144 659419.9738 1511335.712 1293187.491 864882.7972 1012074.592 889717.266 0 0 0 0 1600867.481 0 0 4741910.18 2521934.341 0 0 0 1183198.126 0 0 0 806034.0718 0 0 0 0 0 1751260.194 0 838016.7738 983282.4812 0 0 1553739.524 0 1154156.74 0 1260553.641 0 903813.0158 0 0 1434763.508 900028.7346 0 1022225.004 995515.9727 1362788.558 1769314.324 488348.6618 0 0 0 800645.1255 232112.4767 8589396.782 997187.7129 0 0 557708.3105 923031.0277 1881632.709 843522.048 0 1614252.691 1394451.406 0 995765.367 0 1423847.449 0 0 0 1750163.509 0 0 3533266.677 0 696945.3122 1910840.536 1296572.638 0 1327609.419 892697.4839 1085074.294 0 2518269.193 584514.2666 83812.9655 0 0 0 1471094.905 1632289.19 C05856;C06809;C12876;C14123 Thiamine aldehyde;Thiamin aldehyde;Acetylcysteine;N-Acetyl-L-cysteine;Tiopronin;BMS-268770 M+H-H2O;M+2ACN+H;M+2ACN+H;M+2H Multiple NA;InChIKey=PWKSKIMOESPYIA-BYPYZUCNSA-N;NA;NA 246.0918 69.4 4;4;4;4 246.1085_53.2 0 0 0 0 11566877.36 11886220.45 6879453.628 6914852.033 63527124.71 6230270.357 9144175.962 14791219.98 14778746.82 8819533.74 8517706.829 8149290.762 9265313.297 5122529.335 6510180.144 11102515.81 13281340.96 2590588.126 8281323.538 9684615.327 9978954.113 9209464.347 24682992.03 13948475.92 5127214.774 19730256.94 5452354.715 16009518.2 10183296.18 3791575.531 6815684.674 16863502.9 49260419.04 10089878.86 5607246.595 12746117.07 4649612.048 9981622.101 3203164.333 5430131.349 7516395.384 7995786.936 0 0 0 0 0 0 7942727.08 5214643.634 5587900.366 0 12028674.01 3047238.865 6762923.935 17104516.16 3454349.668 5794623.616 0 3991152.769 0 10552496.36 806562.6618 13023708.66 48654059.54 20282703 3975938.823 17615362.83 3759549.402 2695154.465 26884747.51 14494666.7 15587034.92 6970433.164 25372013.19 19913763.5 13813882.04 12303808.61 15278737.17 31494405.84 4089256.471 24749199.05 24160177.22 10104800.37 1992724.458 28386862.85 8626638.207 12477211.91 10223704.92 10240531.56 0 0 0 0 0 0 7766788.614 6776514.198 13020747.65 11920413.88 16247740.74 4763818.031 11607797.44 4272513.542 6502511.863 79407523.25 8446569.027 6690017.535 15474653.43 11243552.37 12043376.08 6371566.635 6544275.692 11102888.3 6526510.791 7579494.826 7427083.445 6965536.131 11335123.46 8603667.972 16285602.46 12820755.71 8826959.432 17083224.64 12922372.09 14284996.36 11259781.36 10287844.46 19262068.18 11886844.95 20633122.74 8697303.72 9890518.469 6778846.834 6995513.578 15241955.2 9310507.64 8919530.969 0 0 0 0 0 0 7006054.897 5284473.014 9637357.683 8431453.448 5812587.358 13581833.72 10968431.42 6521058.568 11762277.2 10657336.82 6194823.272 18848961.72 10774102.41 6825623.045 4612802.605 3313409.124 0 26864928.07 6524299.081 5770017.463 6022377.99 15429914.34 8653479.025 6241759.379 4365092.615 15225631.68 9265218.691 33057937.58 13251523.23 6107937.352 13475515.66 15200441.38 19487909.65 15621920.09 8386792.172 65001943.25 18375092.5 10089598.05 9039210.318 0 0 0 0 C00526;C00715;C03066;C03079;C05947 Deoxyuridine;2-Deoxyuridine;2-Deoxyuridine;Pterin;2-Amino-4-oxopteridine;2-Amino-4-hydroxypteridine;3-Hydroxy-L-glutamate;3-Hydroxy-L-glutamic acid;4-Hydroxy-L-glutamate;4-Hydroxy-L-glutamic acid;L-erythro-4-Hydroxyglutamate M+NH4;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple InChIKey=MXHRCPNRJAMMIM-SHYZEUOFSA-N;InChIKey=HNXQXTQTPAJEJL-UHFFFAOYSA-N;NA;InChIKey=HBDWQSHEVMSFGY-SCQFTWEKSA-L;NA 246.1085 53.2 4;4;4;4;4 246.1334_27.9 0 5129154.819 0 0 13184698.29 11347107.67 6049766.231 7454707.006 0 6269676.5 10862871.32 0 14696982.09 7081344.428 10352004.48 9950773.703 10457176.73 3785278.506 5514409.691 10819782.57 13213300.44 467385.5842 0 9200330.086 9805896.82 10721147.52 25477793.2 0 4835894.785 15501995.46 4759970.128 17700776.62 8385997.491 3370186.029 3304327.221 16447505.19 0 10108431.9 4328231.114 0 0 0 0 2366621.244 9469003.051 10065131.37 0 0 1157679.088 1257651.339 0 0 0 0 5539380.009 3954142.407 10144346.41 0 7695407.104 13650162.91 0 8512921.94 0 0 0 10490542.87 4411459.794 0 0 16590710.91 4430647.009 14406680.35 7217192.238 7170466.065 0 0 0 7166703.486 17736634.97 14008846.85 11257945.09 12642323.84 12630386.26 21024621.38 7145182.965 17369208.08 0 8781518.792 5818687.559 20106927.99 11037811.65 10511426.44 0 0 0 0 3646168.961 2285191.633 2119609.388 1362622.067 1505723.604 6626722.348 8962840.593 12724353.12 9344183.023 2675241.47 15339226.22 2406551.504 5930159.893 0 12181974.64 5932422.071 1425466.567 6496876.693 7795828.371 8627257.325 1378315.331 7097745.965 1410107.329 6538326.749 4361517.995 7525629.831 6067407.345 9823662.389 9109249.615 7276462.131 6024329.485 1405204.805 9617253.996 0 1385336.684 1415702.932 1406707.236 1347580.471 1418257.268 1406745.69 1428405.897 1448620.331 3694671.486 9946444.825 1416820.141 1436624.553 1442292.512 1423440.801 2567220.759 2776236.495 2110053.165 0 2168865.028 6000651.962 4334161.084 4991701.103 2219836.459 2207134.51 5418541.58 4492897.227 6750523.393 7196972.271 4920995.049 8332581.523 6095621.684 3784310.954 2213648.631 3398035.06 2208867.792 9109249.854 3941769.907 2253442.867 2225874.318 4923190.929 6345748.751 2202522.51 2198003.551 2229944.993 6865969.783 10263523.12 2204573.625 4142693.308 10814934.11 6363903.966 2205644.727 2183972.687 11179385.88 21250800.74 2214327.89 5450620.956 11406917.5 2897276.362 2600633.387 2182639.869 2156774.672 C04586;C04587;C07258;C14571 Diethyl (2R3R)-2-methyl-3-hydroxysuccinate;Diethyl (2S3R)-2-methyl-3-hydroxysuccinate;Neostigmine;Dimepiperate;S-1-Methyl-1-phenylethyl piperidine 1-carbothioate M+ACN+H;M+ACN+H;M+Na;M+H-H2O Multiple NA;NA;InChIKey=ALWKGYPQUAPLQC-UHFFFAOYSA-N;NA 246.1334 27.9 4;4;4;4 246.1677_41.8 0 0 0 0 0 0 0 0 0 0 0 202248.5988 0 0 0 0 0 0 0 0 57541.89023 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114534.4395 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 75332.6072 124446.3291 0 0 0 0 0 0 0 0 0 0 111050.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 46531.19011 0 0 0 0 0 0 0 0 0 0 0 167960.1568 56241.79351 33939.6373 0 83834.75407 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 246.1677 41.8 4 246.17_38.1 44768100.37 92289358.96 46169726.96 50776501.95 15312273.21 13984777.55 9962853.499 9449892.121 63740815.3 16606744.68 14948316.1 31165499.2 31156010.73 14691001.16 11377240.51 12457977.17 17348116.64 8944287.538 15997970.94 20351672.72 32832435.43 19816369.22 14002284.9 25928913.26 17280033.59 17311905.05 37983899.52 23546686.78 9322756.952 7796009.896 18975143.74 11208971.83 29930049.31 35822433.47 17421279.67 19605169.82 30901704.46 20795074.43 10941235.53 42396261.42 25464907.22 20595123.13 8052566.213 2443188.346 17127351.51 15740793.16 48109269.97 50663237.19 78714343.13 72505796.9 67985151.18 50126847.34 14569018.04 10498433.49 15084921.46 8442717.637 19058786.29 17290154.85 13591372.86 23580193.87 18530973.85 12564814.83 35955487.15 20204687.35 7813651.391 18391945.12 32093719.56 18906360.6 27515839.95 28631762.95 8808310.541 13345085.54 12943099.64 11317858.53 29034555.3 52713876.11 36196849.99 27700288.62 20785871.84 23409251.95 30011814.3 10342493.01 21996173.05 12826388.38 18955430.78 45776258.84 0 20363785.86 12253303.66 17759552.14 12498181.28 10892704.96 17998515.84 16888715.83 53207965.61 56037901.11 84224167.37 61215402.77 45980724.06 49272758.43 12567995.01 11242418.25 28740435.2 48983613.27 27016056.73 15999534.53 38159534.35 4111632.833 28350069.52 68281710.87 78596748.56 8525227.701 15770298.39 19445255.85 15297907.77 5199360.964 4536513.576 8172856.179 13979618.61 28129857.14 12795308.62 10862944.84 6331164.792 13120213.45 39387224.63 24584266.01 13617238.61 27244096.76 38516821.89 0 16787901.99 20728343.66 31732695.62 25826148.01 22820272.07 3873301.392 2567119.298 11858799.69 22812144.4 15782193.24 17303033.1 18981930.72 37156581.85 37553963.31 74780808.87 70547943.33 54381124.8 47893911.25 13625505.48 14973227.73 20218824.03 12683165.45 21748886.2 12898684.8 38881498.13 5360122.267 15155922.77 5943730.183 7847738.301 23454223.66 36885557.82 14438567.24 21281208.23 9415378.895 54577.84981 39770997.75 13937412.3 16029332.52 13301514.75 19395753.15 20062455.19 13835977.01 24464723.22 6383645.318 26628105.53 31069576.61 7934895.072 12496690.83 14827313.5 11378766.45 29958014.77 22571501.36 16104969.8 50503985.59 26726398.98 19040499.22 17230160.9 50494145.29 47261762.16 66936009.68 81445670.42 C13729 Pinacidil M+H-H2O Unique NA 246.17 38.1 4 246.1812_81.7 0 0 0 0 2897728.126 4353407.933 0 814320.0355 3072563.592 2754145.735 3508705.277 7566651.323 13564032.17 1292248.044 2336272.103 3451449.346 2778479.226 0 1522138.349 0 2149261.332 1996263.766 3164742.921 2175205.493 6084444.677 6135216.759 2902805.518 2354944.708 1396180.598 4814921.902 3168133.012 2521164.118 4247663.961 1583986.616 985097.5418 7185558.566 5191357.106 3575800.298 550328.8904 4902214.397 1866685.014 3768311.56 1011613.987 1514004.291 4087500.818 4405779.68 0 0 0 0 0 0 817666.041 586904.5225 2065157.143 547916.5274 1227715.329 1172333.468 1221756.078 5784637.833 1589851.857 2323258.517 6380343.353 2263035.258 967553.2219 1361721.146 0 2837051.713 3015557.747 5628698.835 1520435.446 4286238.452 831659.9514 1125431.037 8526137.051 1402270.072 2373378.763 1313041.325 1561566.017 3750698.9 2303863.577 1891243.31 2325673.148 10282106.68 821988.1629 9298008.48 3451809 2024490.533 1424414.068 4445299.876 1543967.093 2844072.656 4493971.795 3353166.409 0 0 0 0 0 0 1191357.104 978558.7894 2861757.725 828354.6765 5913433.296 951448.5883 2086948.573 696188.5415 0 10038718.02 6452682.226 699691.0741 4631551.136 1129441.803 0 601826.3303 1468428.648 2717215.454 1571421.85 1740377.202 716860.9029 773896.8675 0 1597736.529 8219226.391 2597739.915 1274154.319 0 5653227.532 0 3119678.968 1884329.6 4431807.598 1304327.902 6212253.603 1264254.556 1584053.094 1920448.768 0 1961636.261 3359164.732 3492116.757 0 0 0 0 0 0 267885.4467 0 1985439.248 0 279345.6184 0 2542743.461 2569549.045 2435973.428 0 1168665.534 4528449.185 4819952.94 5314237.072 0 0 0 4355608.043 0 0 0 3373178.555 3063062.617 2297548.605 72942.2609 3822481.307 4642109.582 10219562.7 5665943.681 1056601.953 4232362.157 3908359.303 3642121.847 3901432.217 2219182.807 0 5600981.592 3161907.937 2766180.853 0 0 0 0 - - - - - 246.1812 81.7 4 246.1895_29.9 363488.3846 14308592 2696192.994 2936830.153 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2477092.411 3048573.501 14386983.14 15448848.74 3984444.313 4234629.14 0 0 0 0 485134.0325 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3569626.761 3516750.508 15406791.72 14051280.77 3200874.742 3170543.664 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1259451.269 0 0 0 0 0 2413267.914 3103503.091 15070220.5 15728338.54 4486355.99 3936775.732 0 0 869365.174 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 839116.4102 0 0 0 0 0 3346853.025 3982008.914 16642828.72 3048997.033 C01255;C11332 N-(6-Aminohexanoyl)-6-aminohexanoate;Leucyl-leucine M_[+2];M_[+2] Multiple NA;NA 246.1895 29.9 2;2 246.7841_52.9 3488532.939 36026294.39 23092562.34 23306694.3 3693009.097 3797748.038 0 843911.6876 906537.9942 3247314.503 3452743.152 2129289.232 1269525.734 2068087.846 532221.4845 3782033.075 984918.1873 138937.9564 1715676.348 575317.9023 1852348.554 5688111.762 3066158.355 1426765.037 4227000.708 4087266.486 425928.2574 1496372.082 3385793.237 2176926.393 1573595.624 1673990.35 1553268.94 2898559.946 2644900.736 1206707.86 1150040.73 2779407.322 508463.0072 1864618.749 2619970.343 4757027.039 5716925.007 3889719.168 4061376.351 4100076.655 27704931.51 22179239.52 38401938.34 36934778.01 25090286.24 25336174.4 1354261.749 2166274.252 1966639.718 1583920.744 1987913.71 1797606.988 1868352.574 1889852.342 1575685.692 2014350.897 3415176.064 1839858.559 2131366.56 1558684.367 2128473.067 2412021.787 2194453.792 2484145.902 2558255.886 2623708.293 1338729.587 1320541.966 2384282.19 3876558.621 2546952.849 1596646.498 2077379.105 3571271.777 2584083.476 2738171.709 2268421.537 3637873.065 2177457.306 3242695.398 2369541.537 2974923.002 2434569.806 3742272.636 2370296.277 2412521.722 3094559.934 2980072.005 23477809.4 22830426.33 41895782.04 41281304.09 24035820.87 22805960.73 1188441.116 545924.6389 2504633.83 1450109.75 2516939.781 1898253.127 2035167.696 3177808.856 2257704.651 2903578.816 2558651.083 1106690.335 3947698.142 2217462.547 1441833.226 2437243.336 1640019.419 2152660.368 2304737.698 2006170.604 1054302.776 1027227.945 1899816.281 2082479.602 3909009.83 2957253.01 1933429.275 3274544.85 5793691.726 3749738.648 3840162.844 2366493.482 4015451.756 1640785.448 4320118.996 2216665.422 2280655.764 2335961.657 4400152.146 3079967.788 2079412.477 1995223.845 22247688.06 20335003.13 41385488.05 39401844.08 23580275.78 22764337.42 796897.7144 887023.1897 2339507.984 1116622.89 1212728.911 1109045.636 2151757.735 2440995.67 2886404.629 2000493.921 1507072.764 2077918.494 3868502.675 4843279.957 3228358.676 2390790.941 2274709.415 2004566.549 1787897.643 775196.4929 776249.6534 3252396.416 3012269.696 2211458.334 810394.3719 2037632.733 3556202.206 5345119.673 2608996.942 1441644.133 3901771.849 2182404.249 2833712.973 2256886.086 2660236.795 3089197.189 4044888.573 1964469.41 1945167.377 21483971.77 20316139.31 41028005.59 3245297.899 - - - - - 246.7841 52.9 4 246.8134_290.4 0 0 0 0 269601.0189 301939.4239 0 0 0 161010.0647 0 0 0 0 0 0 0 0 0 0 0 0 0 0 559929.0083 622706.9108 0 0 0 0 0 210654.4014 315918.6091 0 0 0 0 0 0 0 0 0 0 0 589624.697 602847.6194 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312630.4312 297130.2147 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268487.6554 0 0 0 0 0 0 0 0 0 0 0 0 0 284554.7884 0 0 0 0 0 472159.0995 0 0 0 0 0 0 0 0 0 282442.9093 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230155.9381 0 0 0 0 782823.0147 491911.649 0 0 0 0 0 0 0 0 0 0 0 597479.4711 0 0 520497.7231 0 0 318644.7734 0 267787.3126 0 0 0 260182.7555 302061.5848 0 0 0 0 - - - - - 246.8134 290.4 4 246.9452_15.8 0 0 0 44005.63896 106560.9178 159260.0627 127612.9699 95904.98879 149900.2529 162489.0807 132303.3059 159351.5164 126741.8555 136300.8257 97318.51803 105976.051 98627.97929 20121.31291 87400.28288 101593.5525 59457.9126 128454.2466 115227.0625 79380.74232 139833.5572 119917.0346 96408.10526 37807.16651 105334.1773 92862.51692 110484.9351 59880.24904 110917.7026 126080.09 137724.786 114084.862 123389.1204 116026.2511 105756.5137 109596.3548 94961.82736 108079.2428 144442.8705 118797.273 140140.6668 118204.6435 88597.18579 69050.35922 48125.78436 87382.38954 82775.43066 0 97603.28541 117104.3536 89058.26613 121754.8771 103257.6104 162736.254 136224.2313 134760.2784 87206.76965 114072.0743 102432.6054 0 0 82058.65647 86538.32497 75530.0893 140705.0343 47073.54144 88158.38439 102984.8777 95460.90431 87261.22543 167728.4875 147118.5636 86157.13452 0 56218.70878 58401.93171 0 0 0 102268.3304 0 84877.42372 101005.864 102501.5827 95143.6994 164314.7909 87376.49016 78936.29826 127051.6091 144650.8092 0 95644.01187 63173.16552 65553.4941 64808.22209 0 81677.40578 107300.436 147558.9003 117783.1483 142370.0071 166292.6416 128152.8989 134111.631 102391.6512 115056.6834 0 77372.46119 182143.1032 57785.30767 0 63597.32727 65297.26379 162071.0407 78284.42065 110810.5156 96975.4569 102989.9811 120044.9088 90139.43448 0 116466.8685 105347.0244 86183.47739 88713.63683 62222.50017 70078.85186 0 84450.0197 113843.9518 0 140790.3794 109865.035 80744.32339 61406.97146 133006.1212 112600.4542 133095.664 70190.66562 0 51971.2217 45416.62907 0 55165.05553 72926.47933 58608.74808 102849.6662 105164.3949 76463.31139 100422.3939 121561.1837 100887.3859 82199.15336 64620.30419 0 99514.98924 93975.30474 86873.76931 138778.9408 103605.7192 118092.4422 86493.44962 86189.51138 95142.37112 56256.26965 146297.4873 112566.8698 54608.33523 57920.08013 93989.41679 138081.4528 169351.9875 145964.0901 154855.7389 133209.621 92671.35149 175511.5437 174193.8312 114071.2141 93178.67962 137350.0959 134334.3512 156227.7827 83889.42393 95741.07477 71650.75017 33123.80033 - - - - - 246.9452 15.8 4 246.9552_111.5 5799627.127 6534587.592 8620780.505 9213501.736 12958437.24 27466790.76 4691487.253 40270515.1 40610344.56 56320992.72 42696723.57 12159573.46 31807140.93 34626170.63 21879850.69 53195514.87 45805393.59 11820572.24 41220727.5 11836330.45 37978667.35 60615366.4 19272990.12 12735858.75 36573097.03 36231390.91 21014862.81 13122356.61 31979274.49 40299928.05 29084763.96 4278378.753 48975133.85 38969002.48 51583467.51 36244407.74 28298702.87 42142931.88 21241609.32 23526614.01 38694826.91 40234842.41 64034684.87 43994791.13 42242825.17 57439100.99 10222582.88 10020796.57 11066367.79 4023213.522 1225299.419 2428952.269 17701996.83 20854836.76 40062198.57 24684708.61 18366724.51 29034442.62 34594961.61 29983297.47 21271759.34 29488051.65 45709162.23 36403912.91 22078751.32 22135959.45 27657103.19 23402701.64 0 36538329.79 24697678.17 41199933.48 13681366.87 13283148.53 32225665.71 54828368.51 35548537.72 19511932.36 35655586.58 42759400.38 22831411.51 26442004.56 47142523.99 69703306.47 38193341.37 80883189.21 53270985.73 45144502.3 30907637.04 68677360.76 32052889.81 48253703.86 48692787.55 46602264.81 0 0 2133472.517 0 490693.039 0 7152492.896 6460370.706 48236051.29 18578273.8 44087880.74 25856448.87 29498963.56 40717012.2 47356821.5 27819198.99 37902953.86 17955443.68 61255869 38999322.02 21018564.28 31130747.54 27323452.89 30719092.03 45478711.48 32831567.34 6319049.078 5126969.995 35912511.84 29107980.8 56981607.49 58118256.58 30111217.34 43632533.26 74833703.51 68320874.15 63757607.95 34908232.56 68050980.96 27692553.77 54942355.69 25709086.6 31121380.98 30102256.99 44160674.95 38369175.69 24645492.71 27722972.08 75072.07351 192566.9703 0 4032789.546 3177229.794 3755597.735 7657652.349 8648113.608 45944789.25 13114318.12 16018676.43 14905413.49 35877682.42 52273641.51 31300510.72 40634886.95 24142503 42768622.7 60144114.92 72042869.52 48277856.86 38638257.07 31354242.42 41701294.56 33097665.4 7551041.848 7457845.63 60104646.36 60483983.02 27488978.03 11582339.83 41129766.28 54049730.68 65530199.7 41615336.56 27956468.67 79335019.06 38981474.04 40565863.79 39924476.49 27680480.62 20131791.04 46123257.05 28715614.25 30238127.43 5363507.347 5247491.27 4364624.624 3565103.24 C18303;C18308 35-Dichloro-2-methylmuconate;35-Dichloro-2-methylmuconolactone M+Na;M+Na Multiple NA;NA 246.9552 111.5 4;4 247.0165_17.7 0 0 0 0 0 0 0 0 0 0 50858.98198 107744.6074 0 0 92523.12632 142880.8146 305864.4175 336148.4049 209545.4801 196866.9963 227116.476 143891.5109 154146.4778 123576.4556 130006.6542 118436.0068 0 132283.7627 197825.8313 147138.4251 0 0 89719.62596 382313.5087 95847.23401 0 0 108718.8013 136353.2764 96452.01616 121997.2801 103203.3557 0 220227.7041 209578.5915 193100.2726 146958.9053 163587.2229 229170.581 289867.3714 243834.5726 185129.4214 185321.7621 160027.055 136307.4101 162938.0286 182774.9789 160081.6972 117920.027 134754.2047 152913.1833 143239.3232 111869.4931 407037.7945 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203506.9539 183260.5928 81179.97479 82835.38506 81618.70374 0 56444.55712 0 0 0 0 0 0 0 0 0 138317.2593 0 0 0 118511.8886 0 0 93906.12969 107056.4395 0 0 188097.1649 337532.8692 250723.0843 152641.0309 0 0 456015.8188 263738.9611 0 0 0 115424.9555 0 0 132815.8093 105529.6829 124385.7305 136275.1344 138938.4151 0 0 244821.2179 162822.4149 142064.4878 134074.0405 123735.6864 77116.68419 82363.67016 87303.76045 65432.94905 0 0 0 0 97929.17053 93581.79187 0 52753.50796 0 0 76727.53635 85612.42432 0 145512.6724 104956.1514 119499.2862 197791.1615 269474.1367 256975.9397 212605.6458 169497.8607 0 215304.0543 229803.3764 431109.9893 216982.3707 197534.0717 126063.1336 139428.0783 174999.663 156785.3534 182655.935 165628.4953 0 0 238820.9425 249381.4602 C12283;C12284;C20581 Saccharin;Saccharin sodium anhydrous;cis-(Homo)2-aconitate M+ACN+Na;M+ACN+H;M+2Na-H Multiple InChIKey=CVHZOJJKTDOEJC-UHFFFAOYSA-N;NA;NA 247.0165 17.7 4;4;4 247.0285_61.2 7885157.332 41083510.43 34222132.35 34453808.76 12783324.43 11764099.14 5639127.492 6541165.036 7764854.222 4623834 4985405.448 4296749.401 4273229.311 4129373.455 5381274.618 5746644.004 11258599.71 6965128.833 4916397.299 3480048.665 4014862.534 8011262.679 10873165.8 6799729.553 10307858.97 11726195.48 6367821.414 6951590.041 5283907.355 5448430.271 5668358.665 6423367.569 5860363.255 6218932.023 6275810.669 3424477.03 1824009.211 7599196.913 5700614.767 7709940.04 6839600.194 8403530.572 6039230.63 5859551.846 11434082.92 9429115.785 30273589.89 29893593.25 42658084.94 39266568.55 40281960.01 39830504.64 9845867.092 9395876.98 6710240.316 6715192.31 6983212.993 7235367.884 7497861.672 4527701.769 7461463.413 6954848.957 8833276.546 6261906.646 6600651.161 7946731.846 5490924.905 7251826.443 5585013.049 6343742.665 7072390.74 7135712.581 9045224.855 8460446.977 7814284.485 5143182.22 3661971.121 5118459.05 5748112.319 7634780.52 6752379.592 7240319.344 3930838.158 6567038.615 7413069.816 3852126.499 6764037.082 5021362.006 8959468.518 6862811.634 8192947.065 6774776.49 9277774.961 9059149.153 32886848.71 33133710.03 35566053.2 41430450.28 34861306.14 34606623.53 8173648.792 9184100.833 4310679.443 5287834.472 6793541.353 9477596.539 4615238.558 10511436.22 3418449.234 3717062.381 7584417.985 4335187.806 6779142.543 4970460.125 7936006.802 6682143.633 4861016.468 5863008.8 6032287.09 5027514.914 7792475.719 8700992.703 4431081.784 12521473.29 7148739.228 5992522.89 9150242.428 7655980.429 5588310.004 6350557.092 6962086.912 6364012.863 5632355.219 10968090.5 4448584.226 6743393.94 5267053.627 7144406.366 5911614.868 8854062.675 9582704.93 9695913.875 33922460.15 31605687.06 40281901.86 47127757.96 29749049.43 27894713.54 7913959.708 8076823.304 6616339.502 3937308.165 8969090.644 5418529.578 6243165.499 7405439.282 7349175.663 7091870.556 6294922.777 4420181.494 6832373.701 6270414.192 4766761.965 6610285.175 5133508.47 8009710.273 5539838.168 7511772.045 7704824.96 7987434.384 8294214.26 6937800.129 10712011.22 5452437.525 7762671.181 7146564.661 9025261.815 6894460.738 7825698.534 5670228.248 5658366.123 5541716.267 7625305.243 6405483.691 5449784.8 9118350.789 8564009.213 27006472.56 26796295.13 46176611.84 6644868.968 C06862 Busulfan M+H Unique InChIKey=COVZYZSDYWQREU-UHFFFAOYSA-N 247.0285 61.2 2 247.0297_190.8 96262.04082 753128.6403 0 0 3315967.703 3291837.256 679345.5971 780590.006 945005.3225 1225470.718 1509275.326 926951.885 943552.8106 1590940.998 579626.0262 2221053.6 942360.5807 419665.2177 669042.1144 720642.4495 1176717.592 2530455.908 1221300.448 861638.1424 3448995.772 3596840.567 614668.2786 1185082.319 1673502.686 1415730.658 1103591.013 1069773.007 1003300.203 640605.9579 1129165.449 1064327.585 827622.7371 1106440.986 512309.2637 873220.6924 658060.9771 2058779.967 2086754.987 1984189.128 4535762.126 3969514.9 374583.4501 0 0 0 1829831.907 1933018.994 723115.9282 844541.4847 1278816.426 950187.4191 1285645.486 905513.5128 1219560.921 1643755.712 1446156.584 662849.9937 2497934.938 767888.0596 826647.6074 363378.1443 489570.4365 1084809.76 656111.9123 900168.2956 926830.7766 1387549.205 728129.4343 825698.3664 1059394.416 1648730.572 1163241.704 578561.5792 1166524.194 855158.6527 868724.1842 850371.3864 2161426.99 1413545.848 1162081.521 1041764.62 1129282.386 737301.405 802074.4228 2641675.307 1002466.525 1324173.882 4686148.808 5418471.737 2330873.353 1930324.244 531386.1532 0 290941.4899 329712.6435 373074.5457 284258.1732 1145885.085 352455.7611 728917.1781 798441.5578 754488.3414 527582.0181 1321469.732 1632815.726 1308558.069 769012.1914 3724478.342 1964127.615 755327.9098 863787.1542 761905.6696 2007159.651 1327563.201 1194672.906 262348.2711 272800.8494 1239970.996 768526.9228 1095169.873 2094897.975 1030251.391 1976052.125 3860665.824 0 3699363.125 877284.2677 1176477.532 543911.0868 3229444.252 764104.7721 850660.956 1256304.462 2282734.555 2173232.937 3399767.67 3616456.963 323255.59 381689.6517 288943.2388 128401.1229 114201.0949 15711.28166 156396.8908 113060.5092 1412698.604 171631.7315 180425.5829 211508.454 1564063.322 1827918.822 1313593.985 2081666.24 630593.5004 946449.0739 2744145.29 2002691.109 2225548.105 1574589.794 1261720.545 1954346.375 815790.6001 64770.13062 114883.3309 2685862.887 2593444.298 2142786.886 453403.1245 1931383.933 3061076.81 3029728.331 2600153.245 881576.13 2531582.947 2392006.926 2719519.862 1460854.122 1316766.294 2544679.116 2984092.562 2587590.349 2096686.009 118333.5881 0 119911.9566 184805.1736 C04111 3-(Phosphoacetylamido)-L-alanine M_[+5] Unique NA 247.0297 190.8 2 247.0341_112.3 1367104.725 0 0 0 5655404.428 7024591.799 0 0 0 3821298.365 3933767.46 2611024.343 3863381.092 2985083.123 1346047.167 4017752.711 2462133.283 0 1872696.257 1305923.979 3912495.007 7045950.408 3094829.449 1126363.295 9064228.433 9197987.081 1942313.805 2578757.067 4833859.911 2577900.282 3446430.318 3077597.743 4275872.18 2200111.507 4551875.768 4570075.242 4544713.702 4368133.596 1784420.014 3122501.725 2951192.543 6906378.253 7411643.907 3992404.983 10473352.38 11958720.75 974921.4475 1073385.547 1146197.91 1634955.923 2311769.655 2629625.76 2816644.953 2213173.933 2209799.931 1672600.037 2352686.777 2255291.426 1944060.726 2659714.923 0 2068010.452 3652498.534 2599588.852 2866545.01 1824565.787 2345426.267 3836571.317 3052500.752 3014607.67 3314817.468 3926324.29 3355809.958 3329735.933 3632507.259 5585349.426 3388534.511 2424188.988 3415554.413 3656630.745 2622628.537 3219895.715 5540386.517 6382520.817 4183841.784 6374746.795 4240545.617 4491730.137 4607245.11 10028606.48 5103574.109 6168106.637 14506135.15 13855551.71 3566134.134 3170521.731 1926975.664 76624.72536 586612.3945 497288.2303 1949900.617 1710899.368 3474852.926 1500620.74 4167599.694 2553879.611 2341996.624 4126038.663 4541741.052 3781235.461 3495539.234 1778359.278 7085446.483 3912393.007 2420601.69 3976346.349 2430646.108 3411302.976 4757689.476 3096015.366 1770055.926 1561706.424 4471235.34 3746472.235 5564579.445 5995884.132 3435440.602 6468223.209 8266900.681 0 8540228.118 4603168.858 6852406.506 3955270.108 10720106.13 4254418.155 5338537.375 6458739.786 8498884.898 9817374.686 9150561.151 9635071.041 933195.9742 1003000.798 253000.0356 246615.1385 120979.5263 218255.2341 1507600.367 1491147.814 5362393.166 1033998.456 1854014.58 1577289.962 5536449.989 6433951.271 3971937.343 5109810.113 2643584.794 3663933.441 8879011.799 7526469.042 6516932.367 5458146.128 3837433.309 6485766.585 3973081.365 1540982.129 1389187.793 8556367.762 7702918.144 4329079.624 1542049.711 5113302.661 8090875.924 9292846.093 6942296.189 3271600.581 9452101.151 6451772.019 6394721.743 5824716.489 4377930.261 3958473.659 7109967.594 6432909.426 6157198.342 414459.2401 397670.5575 472190.2666 736966.6119 C02980;C03311;C14326;C16511;C18688;C19092;C19789 Hydroxyanthraquinone;1-Hydroxyanthraquinone;Thien-2-ylacetonitrile;Dimethoate;L-Homocysteic acid;(2S)-2-Amino-4-sulfobutanoic acid;Mevinphos;Ethidimuron;5-Nitrosalicylate;2-Hydroxy-5-nitrobenzoate M+Na;2M+H;M+NH4;M+ACN+Na;M+Na;M+H-H2O;M+ACN+Na Multiple NA;NA;NA;InChIKey=VBOQYPQEPHKASR-VKHMYHEASA-N;NA;NA;NA 247.0341 112.3 4;4;4;4;4;4;4 247.038_191.9 0 0 0 0 846953.1061 1127496.184 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 516307.6562 0 601621.8492 1114076.79 0 0 0 0 0 0 0 510035.4012 0 0 0 0 0 455052.5685 0 0 556094.2038 564927.3684 1203186.651 1227821.238 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 517168.0272 679630.1274 0 0 0 0 0 0 0 0 384181.8358 0 0 0 0 0 0 403737.6331 0 0 1069639.086 0 0 0 0 0 0 0 0 0 0 0 541556.9759 0 0 414080.1467 1101148.902 0 1035773.705 0 0 0 768028.6159 381068.9457 0 0 697360.6546 501693.0619 937011.898 848420.1667 0 0 0 0 0 0 0 0 658601.4506 0 0 0 0 758426.0568 531825.2465 951124.3116 97267.03218 124623.8084 1008987.842 1063110.377 947637.515 368780.608 0 457833.1313 0 0 0 1004317.653 1035226.19 640128.9435 0 568066.9708 1004485.61 1119669.415 795983.3655 281641.0241 918022.3793 567583.4732 969895.6094 423808.1169 439065.4553 830707.5954 709434.7986 925864.2764 879208.1126 0 0 0 0 C04111 3-(Phosphoacetylamido)-L-alanine M_[+5] Unique NA 247.038 191.9 2 247.048_48.1 1941571.848 0 1488911.805 578741.5201 0 0 0 0 0 0 0 0 0 0 0 989969.6956 0 0 0 0 0 0 0 0 0 0 906282.5113 0 0 0 0 0 0 970485.1924 0 0 0 562470.9061 0 0 0 0 0 0 0 0 1003873.161 1960755.093 852223.5004 1040307.584 0 0 0 0 0 0 0 0 0 0 0 0 0 0 882734.6337 0 0 0 1440876.715 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2355099.574 0 1442221.147 0 0 0 0 0 0 725029.1645 1436716.595 1194758.579 1150637.78 975820.0273 1959691.594 0 0 630408.802 714163.3374 2319990.395 0 0 0 0 1318094.662 0 0 0 0 0 1212947.944 0 0 0 0 0 0 0 0 1149207.3 1227352.704 0 594508.6234 2067515.757 3185902.378 0 691544.866 0 0 1953812.252 0 0 0 0 0 0 0 1159724.581 990715.4452 1784529.054 1421869.221 3069349.723 0 0 0 0 0 992848.3445 0 1306076.555 0 0 0 0 1305453.837 0 0 0 0 0 1253107.917 0 0 0 504381.5314 0 897846.7957 690732.3632 0 842194.178 0 0 0 739961.9709 0 1126922.915 455619.9531 245282.6124 0 0 0 0 935311.7099 0 963134.4243 1994079.838 C11631;C13698;C14335;C19425 9-Riburonosylhypoxanthine;Niflumic acid;NFA;Pyrene;Fluoranthene M+H-2H2O;M+H-2H2O;M+2Na-H;M+2Na-H Multiple NA;InChIKey=JZFPYUNJRRFVQU-UHFFFAOYSA-N;InChIKey=BBEAQIROQSPTKN-UHFFFAOYSA-N;NA 247.048 48.1 4;4;4;4 247.0576_112.4 0 0 0 0 0 0 0 0 0 0 0 1594275.668 861249.6786 0 106105.7894 0 0 0 718153.8053 0 1376835.678 0 0 0 0 0 0 861706.1852 0 260482.3444 0 0 987965.6606 1625038.623 0 0 168782.2813 361146.7063 0 0 0 0 0 0 0 0 0 0 398143.926 530652.4621 0 0 0 0 0 661044.2955 672839.1084 0 0 402047.5864 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 471923.8301 0 0 0 0 0 0 0 0 0 0 0 554861.2865 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384689.0345 323347.9823 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304557.5424 0 0 0 911379.4054 0 0 0 439373.8846 3068750.968 644160.2071 900985.6063 0 291046.8836 0 0 0 0 0 0 93381.01749 478467.7534 C03274 Glycerophosphoglycerol M+H Unique NA 247.0576 112.4 3 247.0825_111.2 0 0 0 0 828532.4803 781143.0697 0 0 0 367232.2721 0 0 272340.6535 450771.6424 0 949295.9055 0 0 208862.1564 279684.7572 0 0 0 0 1262080.996 654210.3872 0 256180.603 475129.7722 0 0 0 0 0 490529.8084 0 0 462120.6052 2367321.61 0 0 1130547.27 0 733224.7156 1301333.654 1597735.509 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 441546.5346 0 0 0 0 0 0 0 0 652245.3241 0 402061.4965 534499.3436 505527.682 0 0 2004819.495 0 392755.0165 412404.461 657019.1244 0 609766.165 0 0 939107.2958 743943.4866 695065.1995 1393183.887 1530675.028 0 0 0 0 0 0 879362.5455 771248.216 0 0 0 0 0 884343.7066 737887.2241 1037160.839 346446.9928 0 0 0 0 0 0 0 277326.6054 204010.8189 787088.6154 808462.1069 255686.7501 273248.4606 1324690.725 721542.1116 264941.7058 489718.18 0 0 3116374.234 451856.1146 0 1010866.734 1210068.443 291191.9817 0 790810.4789 611645.4717 1032347.087 1478099.099 2133524.374 0 0 0 0 0 0 344538.6515 0 414258.7905 0 347219.48 231802.0992 0 153003.1023 0 0 0 401752.9495 1320487.888 448013.7032 1534884.29 0 0 0 463843.8117 349422.9236 381283.545 1260199.493 1062549.095 828177.5966 816340.3289 1002262.543 434915.5296 0 1393130.648 0 0 1865626.033 99683.45374 1442623.51 989013.7307 1155419.634 1892947.058 1513655.494 1472509.913 0 0 0 138309.9037 C01630;C02243;C06821;C20316;C20568;C20570 Xylobiose;8-Oxocoformycin;Amiloride;4-Nitrosobiphenyl;beta-L-Arabinofuranosyl-(1-2)-beta-L-arabinofuranose;alpha-15-L-Arabinobiose M+H-2H2O;M+H-2H2O;M+NH4;M+ACN+Na;M+H-2H2O;M+H-2H2O Multiple InChIKey=LGQKSQQRKHFMLI-BCPXLOOFNA-N;NA;InChIKey=XSDQTOBWRPYKKA-UHFFFAOYSA-N;NA;NA;NA 247.0825 111.2 4;4;4;4;4;4 247.0922_49.7 856732.0979 0 0 0 4532485.102 4121453.281 2221445.977 1612690.463 21254301.77 4113239.266 3992891.946 8991048.631 6693862.804 2031910.538 2299128.59 2687267.796 3168942.366 1339858.169 0 2947346.914 3988447.763 1635009.603 2176218.935 3074642.971 3360098.194 3093351.898 6347323.694 0 1964803.248 1604938.453 4051683.743 5701353.161 5866621.045 1972749.667 3786470.323 5043427.068 0 8822672.384 2524818.048 5277831.55 3997873.49 7286189.685 1879545.338 1475623.44 3137385.407 3024067.477 0 0 4061639.487 0 0 0 2259221.936 1605048.587 4586610.019 1294526.808 5023363.738 2856716.202 1933641.028 13214525.19 3339093.816 2535739.08 2578872.423 1700390.622 678434.1587 1536968.368 987493.8556 6185810.597 8606333.373 5817433.208 210367.1869 8167840.518 1027713.295 923173.3613 9886955.324 5392017.3 3257352.052 0 7173522.898 9527247.819 1851905.713 2770446.877 3161214.037 15087245.16 2189794.853 11118836.3 3198594.918 2463792.712 2022431.983 7062184.735 1955560.833 4179923.545 4019706.028 1934570.404 0 0 0 0 0 0 1386460.868 1537231.396 5184882.92 4533549.12 14466900.69 1565391.072 3712901.629 2176029.976 2004275.053 16964560.57 6206546.492 1240391.694 4297713.189 2968140.986 3760261.405 3150651.304 1278337.94 3209402.009 1964016.939 2698500.131 1606522.516 1280182.448 2188070.318 0 9704677.858 2898046.863 1120773.874 5024589.02 1282639.205 0 2737807.531 2000084.337 11432944.37 1830607.413 15074239.61 1520664.225 1948008.154 1696731.231 1102700.896 11163653.75 2807233.191 2497414.664 0 0 0 2035790.586 0 0 1529438.937 1439164.115 1758444.718 1259469.669 1456824.51 3831267.466 1177252.57 2513176.509 5154497.642 5959057.04 761450.2452 5180837.668 4252960.506 2107838.749 3698607.1 0 0 6153043.165 4790475.09 2007291.439 1666206.572 2841688.127 3511869.92 1332224.843 1608258.456 4095968.669 2346962.583 24482400.4 2521192.572 2648714.313 16694670.51 4556713.947 3237187.246 2477036.824 1940468.194 6681941.5 6291543.215 2070978.068 2163885.732 0 0 0 0 C01956;C02928;C03212;C04796;C04797;C08277;C10673;C14566;C14657;C17758;C17803;C20417 Pyrazinamide;Pyrazinoic acid amide;2-Dehydro-D-xylonate;24-Dihydroxypteridine;Lumazine;Pteridine-24-dione;24(3H8H)-Pteridinedione;4-(L-Alanin-3-yl)-2-hydroxy-ciscis-muconate 6-semialdehyde;5-(L-Alanin-3-yl)-2-hydroxy-ciscis-muconate 6-semialdehyde;Sebacic acid;Decanedioic acid;Aspidinol;Diethyl adipate;Diethyl hexanedioate;23-Diphenyl-1-indanone;23-Diphenyl-1H-inden-1-one;23-Diphenylindone;45-seco-Dopa;Dimethyl suberate;Octanedioic acid dimethyl;24-Dihydroxy-6-pentylbenzoate;Olivetolic acid 2M+H;M+2ACN+H;M+2ACN+H;M+NH4;M+NH4;M+2Na-H;M+Na;M+2Na-H;M+H-2H2O;M+NH4;M+2Na-H;M+Na Multiple InChIKey=XENWQEOTDAQROM-UHFFFAOYSA-N;NA;NA;NA;NA;InChIKey=CXMXRPHRNRROMY-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA 247.0922 49.7 4;4;4;4;4;4;4;4;4;4;4;4 247.1137_67.6 0 0 0 0 1375401.02 628719.4672 0 0 6740245.236 0 0 0 0 0 0 1806012.047 1691669.683 0 0 1218983.868 2917935.989 2006566.505 0 1162101.68 1602403.459 1420022.845 5909065.596 0 0 0 966128.7897 4469857.229 1436258.054 1727859.721 1490392.084 1957950.431 9542664.699 0 785364.4204 2549985.182 971675.4774 2018368.469 2629450.019 2198906.53 1803671.916 2228281.4 0 0 0 0 0 0 0 0 781480.891 231419.2102 1470956.892 182683.703 353612.2846 0 0 0 1579688.077 850785.0917 1694057.919 1107376.986 2341962.441 3854101.99 4392643.094 2171568.533 1032918.386 4825897.011 587369.2333 51535.78259 4736219.987 5550720.995 2614239.873 0 2622662.566 3516804.555 0 4891074.818 4942423.7 4645879.978 2836376.924 0 4371551.071 3228170.28 1382519.122 5265925.987 3473783.078 3621445.9 2034215.015 1256510.476 0 0 3995988.516 1183094.601 0 0 1190629.944 650443.2512 2475149.835 2318371.864 0 2161669.715 1911440.513 2842931.16 3515302.095 13925228.35 1854001.832 1033855.09 4370991.922 2558694.246 1254139.484 2000072.968 1345142.378 2975352.473 2318967.525 2630014.368 411981.0764 421687.9583 3526760.386 4105224.386 1600468.842 4622682.751 2215834.858 2903693.753 0 0 3392420.703 2787860.061 2074566.399 2032428.202 5521170.052 1631124.469 2011583.191 2267863.777 1807343.468 3375674.43 1351467.184 1002688.58 451367.1334 0 1264901.625 1646018.011 198319.782 355560.1953 342110.547 1261813.484 2673815.439 0 2330588.523 927290.7212 1218203.749 3245081.167 3911063.45 1766187.193 1212163.22 1970803.812 3382254.175 4282459.73 0 0 0 0 1541392.582 777661.331 477562.7645 4855913.058 1534776.836 1741504.65 1979378.612 3010707.096 2879796.962 7021034.663 2108678.206 1771060.03 3740957.318 2379526.678 4692472.1 2969641.015 2682324.222 9718899.738 6013271.8 938550.7594 1021036.797 399845.3448 428200.6953 1598234.646 3448892.851 C10878 Randainol M+H-2H2O Unique NA 247.1137 67.6 4 247.1288_61.8 0 0 0 5991391.844 13427210.29 10064776.42 0 0 11914727.56 0 0 15150204.67 43555817.8 0 0 0 0 0 0 0 8867650.793 0 11128897.77 6943329.675 11191921.2 12258834.86 8281429.359 25758517.68 0 9738038.788 0 10268999.52 5795034.464 0 5436162.947 0 19604289.11 15775015.75 4873516.905 6118493.522 6135578.648 17688297.15 11099841.27 9833721.65 9178651.682 11793691.99 0 0 12485532.88 0 0 0 0 0 0 0 0 0 0 17387767.16 0 0 0 0 0 0 0 8157468.776 0 13299662.23 0 0 0 0 10005424.88 0 0 0 0 8744537.318 0 0 8187940.964 10678291.58 0 39498819.4 0 0 0 0 0 0 13088106.34 9154279.272 0 0 0 0 0 0 0 0 2297196.568 0 5959576.176 0 0 0 0 2912024.88 1942516.682 0 0 0 0 0 0 1785322.128 0 0 0 0 1811932.041 1880389.842 3020297.204 1836286.766 1850891.358 1864172.837 0 525783063.2 1772344.298 2752003.406 2720981.116 0 2961252.758 0 0 0 2147622.436 1933157.587 1914949.39 2079569.5 0 0 0 0 0 0 0 0 17471954.11 0 0 0 0 10806809.7 0 0 0 11833443.23 19688360.67 11657795.12 12551800.83 11388648.47 0 0 0 0 0 10489086.21 10385833.43 10837951.46 0 14907326.65 11020925.33 13860002.71 10217146.69 10712338.39 0 12477514.01 24289239.77 10347801.06 10276079.28 13840735.12 10755262.46 11313827.77 11158827.87 0 0 11046961.84 12573828.39 C19972;C20424 24-Bis(acetamido)-246-trideoxy-beta-L-altropyranose;24-Diacetamido-246-trideoxy-D-mannopyranose;24-Diacetamido-246-trideoxy-alpha-D-mannopyranose M+H;M+H Multiple NA;NA 247.1288 61.8 2;2 247.1441_41.6 47385026.48 42609228.91 26273097.56 28464670.26 9485713.924 7816845.645 12201364.35 39496003 44111428.6 2734283.959 58504245 3738133.297 29556290.91 20341088.7 26033061.75 11205034.06 62051686.94 1787391.738 7114370.108 9696545.384 7753473.745 8095795.721 21235716.89 2384135.307 7180562.96 6904320.466 8512006.632 78560554.8 13672705.58 3288053.736 0 3884304.799 3654984.645 40254184.87 2749165.741 16585031.24 5785995.059 595879.2011 5383827.21 2268389.493 3842844.715 5154148.414 13127304.91 0 5107998.953 5550923.991 17803509.72 20763783.07 30442123.55 56370451.69 41430461.89 34886503.47 12772973.46 6925014.96 30691572.39 36850929.16 9346615.243 10316767.49 10692342.25 52480735.85 5636237.985 2123376.192 27109451.48 1234205.718 14907777.55 0 3075321.64 7646689.156 7572695.42 2107318.408 0 0 7124043.823 7750507.944 5081324.65 11466521.19 0 44440211.03 39068186.71 6589574.31 68826782.66 14402236.32 4144512.037 14488062.87 5240122.77 26050480.98 2242772.457 0 0 7016730.586 3676053.96 0 8085748.418 6866927.15 30941978 30344765.43 42431036.84 35487314.14 31261276.12 26200197.63 7206062.067 7973320.419 15469715.37 12760109.15 47706803.54 2548330.609 3513013.853 8634886.337 12971879.9 8841798.548 18552879.82 6329155.272 23743822.31 9463718.461 2248859.193 9341267.436 3470827.827 15948276.98 23734573.31 10426434.11 7368570.603 6246715.856 10005653.58 14241613.64 29921832.43 16141320.75 5348798.777 9537897.87 110586659.2 14199060.95 0 4226153.576 12881224.78 0 2338171.984 9958591.933 5234543.177 5674085.917 10453156.91 10564317.41 9778668.851 10523167.88 28633452.82 28575051.54 37531916.16 28797456.84 21830726.5 22693983.26 6505680.074 7580245.964 3657289.623 0 7436523.916 3424907.938 38373112.74 5383919.494 9785313.377 7988821.767 45115126.99 29897809.67 4997277.843 0 0 12296248.34 0 59607146.04 9801975.844 5593527.977 6553884.314 3255029.59 8806022.451 5092327.413 7261894.472 5557010.803 8562626.976 6214137.435 22435946.24 5620127.068 16343764.38 10224877.28 3416973.69 10239507.56 3243297.445 89806073.34 9173856.025 7840307.906 7247585.923 22421586.79 20668181.88 25588388.72 54641708.71 C09213 Hypaphorine;Lenticin M+H Unique InChIKey=AOHCBEAZXHZMOR-UGPWUYPHNA-N 247.1441 41.6 3 247.1542_37.5 0 0 22824598.36 0 0 0 0 34122173.8 0 0 0 0 0 0 0 0 0 0 8169096.739 0 0 0 0 3914036.841 0 0 8999439.268 0 0 0 2562404.622 0 5300436.272 0 0 0 0 2696761.936 0 0 5723828.097 4457647.625 8487912.492 2177284.9 0 4238756.105 0 17156301.53 0 0 0 37839696.42 10592524.74 8410187.671 0 37612031.58 8977506.426 13225867.91 0 0 9099459.672 0 0 0 0 0 0 10975075.83 0 0 0 0 8375219.772 9219930.323 6268190.283 13269538.18 0 0 0 6733808.732 0 14560284.74 5245344.149 0 0 0 0 0 0 0 0 0 10778238.3 0 0 0 0 0 31096567.64 0 7598597.839 6946721.708 15792075.93 11254313.06 0 0 4151734.909 0 9078642.72 5441251.053 19916403.02 0 0 9087042.133 2947058.573 9290306.292 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5043658.072 12270724.54 0 1589084.071 0 5222947.438 0 0 2269641.671 8811770.01 8801203.139 26910008.42 0 0 0 30326559.43 0 8253125.296 8689972.441 380170.2998 0 10612499.51 5169796.517 0 6987750.073 15605302.16 0 0 0 0 0 0 0 0 0 0 8099737.574 7837225.647 0 12584336.18 7566237.387 0 0 6391917.326 0 0 0 22446798.89 0 5366880.844 0 0 0 13809919.5 0 0 0 0 0 0 C11224 Fenuron M+2ACN+H Unique NA 247.1542 37.5 4 247.1694_20.8 0 1890596.794 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29769484.98 0 12548887.11 0 0 3219800.346 0 0 0 0 0 0 0 0 0 1907407.469 6926992.353 0 0 0 1927547.326 0 0 0 0 11526601.13 0 0 0 0 0 0 1950063.143 0 0 0 7268182.534 3648865.942 2579957.987 0 0 0 0 0 0 0 0 0 0 0 10938569.07 0 0 0 1770021.189 0 0 1814196.455 0 0 1893841.586 0 0 5822734.865 6029647.522 0 0 0 2072305.714 0 0 0 3424393.636 0 0 0 0 0 2160664.655 0 0 0 0 2167548.091 8889340.792 0 0 0 2192369.722 0 0 0 0 2202832.885 0 0 0 0 0 0 2082757.572 0 0 0 0 0 6963978.915 0 0 0 0 5477243.998 0 0 0 3957002.125 0 5962054.441 0 0 0 0 0 0 13879663.78 0 0 0 0 0 0 3965857.063 0 0 0 0 8093614.979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4005376.686 3859325.477 0 0 8618162.658 5261356.161 C10793 Geranylhydroquinone M+H Unique NA 247.1694 20.8 3 247.1734_40.8 6626767.476 12149380.54 9801231.359 11886560.57 865458.0253 3725193.028 0 0 12471584.19 2947090.468 0 4512799.787 0 0 0 0 0 0 0 1643056.065 5111576.956 3080015.561 1811518.567 5973716.212 2314851.288 0 6782563.296 0 0 0 4131933.813 0 4825277.012 0 0 0 5296441.484 1124926.919 1635924.883 6235349.019 6460357.665 2540727.77 0 0 1957707.454 1148410.413 5312642.452 11359481.01 14652409.1 13623841.87 7788503.93 7836319.795 522668.8704 499251.2889 0 0 7655994.257 3459154.632 0 0 5974630.088 4554817.697 6061402.947 1487866.904 0 5175865.471 5316294.699 2106996.752 13735209.48 4953900.772 3272205.982 5446609.998 5494495.149 4072099.638 8417228.06 8654457.584 3406219.491 2965995.743 0 3419849.347 0 0 4611482.669 7091950.911 3666451.577 8674895.16 0 962016.31 1529926.2 2784093.827 3118645.387 3735988.906 3318207.385 1247031.009 5795884.648 13456173.86 10563555.81 9158018.713 13914137.3 11339078.52 1152261.013 2028224.901 8335601.344 10250275.36 0 2434546.254 6117633.789 0 5394970.095 6359420.307 9673868.028 1811550.886 0 4874614.893 1905365.392 0 5674941.982 6291316.507 4938215.061 7244565.167 3640565.285 1463488.359 2754221.575 3568138.705 7214338.421 5748964.271 1061129.21 3642465.548 0 0 1511802.198 3840234.688 9443105.217 5027684.604 5680369.049 0 0 2134968.643 3509331.307 927764.6731 2670923.752 2522101.998 7573586.708 5270167.084 12993123.18 9297408.087 8577065.64 8393451.648 1365773.617 1867313.105 6653856.755 3079039.847 6823627.687 3301567.498 9559531.295 0 0 0 0 6033084.91 10091562.11 5551561.786 8203066.008 0 0 6833646.66 4889948.795 1969082.844 1077699.126 3602536.651 2756861.405 3998330.847 2368217.424 0 5082774.334 2868115.331 0 4780536.624 0 4847676.14 6346574.314 4432685.874 1999584.067 3977657.136 6271147.89 1290569.74 2896602.74 8880365.993 8256953.48 11008238.97 12845126.92 - - - - - 247.1734 40.8 4 247.2268_20.4 5085570.298 7021648.888 0 0 0 0 0 0 0 1238726.286 0 0 0 0 14900084.46 6365063.96 0 0 0 0 1833125.477 0 0 0 0 0 2560538.416 0 11254073.65 2680780.87 1165363.143 0 0 0 0 0 0 0 0 0 0 0 0 0 1249848.721 0 0 5632642.555 0 5432443.275 369585.8836 6056502.615 1978907.25 376091.1539 14853707.09 652974.7318 1751538.51 489095.7446 405871.7081 0 1935755.191 0 1589080.563 426416.8549 581555.7686 0 2257551.371 3525214.864 439121.7269 0 371994.3049 1013997.805 0 1926675.808 1575160.557 2969653.717 1651888.603 642456.7148 10282939.85 2481973.627 0 5365373.468 1601171.971 491400.343 1485256.471 0 457485.2388 389580.4015 391356.2183 413142.9868 349132.7661 1205965.052 1577387.626 516812.0205 3957356.065 3103869.893 4597499.453 0 9860706.391 6818151.555 0 0 4899328.255 8834296.429 0 1269565.399 3906116.634 0 7950411.78 3938913.395 8657991.104 218598.1571 12625866.04 1745268.808 1878506.335 148134.2237 1370980.542 0 0 0 0 0 0 1484756.83 0 0 0 1220446.108 0 0 165513.9315 1689887.18 3350363.424 0 0 0 0 0 0 0 0 385024.266 387751.3412 342026.2562 6566566.889 11969214.82 0 0 0 0 0 0 2696145.278 1881894.266 2898796.376 152631.2239 279311.2831 317546.6401 291252.7613 0 0 0 0 0 0 0 0 2824534.699 2628114.742 0 4304748.739 300817.1272 3848477.769 2729276.605 73963.82654 0 0 0 134233.9612 0 0 0 1012342.233 4501990.542 3421507.829 382347.0073 1312496.223 8232524.331 4293322.215 0 0 - - - - - 247.2268 20.4 4 247.242_18.1 0 0 0 0 0 0 0 0 0 0 436432.2661 0 0 0 0 0 0 999710.8348 211633.0079 448912.4205 0 0 321831.7442 0 0 0 0 0 0 0 0 0 150480.8867 0 388944.2142 0 0 340190.8309 631331.8163 197515.7864 0 0 1068348.375 459837.0567 0 245655.9646 0 0 3947241.94 3795454.176 1125114.647 0 178931.7318 173794.3194 0 724974.3807 180127.3233 1359887.155 458882.7688 0 0 0 0 1044471.905 0 628862.8717 1518391.406 0 0 0 438932.1107 0 1314557.084 0 0 0 0 0 0 0 0 0 0 544969.9205 0 0 602912.2968 457336.6966 192069.5405 483838.8655 1372111.148 1130919.321 0 159201.1025 0 0 3462970.167 3625766.044 0 0 0 15665.81672 0 0 0 0 0 0 0 0 0 1342975.829 0 0 0 99772.38247 0 410617.6382 0 0 0 0 155094.186 0 0 0 1272491.327 1426224.993 0 0 496762.9226 0 0 766028.8422 436414.0844 0 2106308.922 0 0 0 0 0 0 0 2989514.663 2669797.142 0 0 136163.3782 207826.9485 82377.163 285284.1521 0 0 0 927934.3574 74136.92241 1100523.155 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 961076.9753 0 0 0 0 0 0 0 0 0 0 0 0 42857.55853 0 0 2882622.797 1790510.803 C19641 Estrane;19-Norandrostane M+H Unique NA 247.242 18.1 3 247.5619_106 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2649079.258 0 0 1777573.267 0 0 0 0 0 0 0 0 0 2393762.514 0 0 0 0 0 558079.1191 0 0 0 1258663.1 0 0 0 0 3382372.079 3793130.112 0 0 0 0 0 961502.562 1315477.712 0 1622392.12 2787565.645 3159812.419 1643611.044 2045572.628 1214667.568 0 1588835.617 935153.0919 1805979.604 1253330.179 507086.4309 737631.753 592570.1059 775287.6347 0 0 0 0 0 0 0 0 1128435.352 0 0 0 836906.3419 1399387.173 1837977.235 948271.9491 0 1301794.493 1935050.727 2532478.788 1809924.863 1450895.873 876932.0592 1351063.298 1396504.232 0 0 1945125.975 1642669.6 2114664.213 0 1350812.098 2044237.893 2405189.056 1638098.898 1191904.092 2406121.632 1286514.365 1797697.784 1213532.963 1027163.048 2205314.52 1094870.514 969544.4514 982178.5831 0 0 0 0 C17271 Glucohirsutin;8-Methylsulfinyloctyl glucosinolate M+2H Unique NA 247.5619 106 4 247.8848_19 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 51215.99825 0 0 0 0 0 0 0 0 0 0 0 56344.47384 0 0 50509.98843 43771.02046 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 56604.7422 76950.41619 0 0 0 58396.06508 62761.69847 0 0 91606.19831 0 0 0 0 0 61576.57714 0 0 0 0 66598.06496 56873.19509 0 0 70649.04827 73861.89751 49943.74359 0 72330.53269 82185.27791 0 71921.70436 67304.03395 68053.64185 0 0 0 0 0 0 0 0 0 37248.45415 54415.49319 48709.93578 0 0 76260.21415 72606.65702 0 49297.36975 0 0 49643.5075 0 0 0 49591.53325 0 0 0 0 0 0 0 0 0 34265.73983 68999.89457 55369.78317 0 76426.85322 0 0 58213.23376 62523.40873 73559.69681 57502.55391 50554.29051 71034.76573 68418.79181 64404.72148 0 0 0 47893.36957 0 0 49285.43474 0 50058.1501 0 0 58935.40168 63769.86279 73099.31297 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 247.8848 19 4 247.9118_166.9 0 4806087.554 6128851.092 7189367.281 1256041.987 2001860.41 1289808.866 4073229.225 2614728.055 1464250.406 2094385.154 2427601.482 3408655.853 1710516.733 3114939.318 0 3122243.288 1972109.797 2477995.679 2548178.538 2563253.148 2202811.17 2643481.407 2895834.129 2240495.624 2615381.453 2504389.637 2787510.651 2820938.106 2207807.681 2562895.377 2758027.553 2655421.601 2715803.493 2706903.019 3071100.407 2262505.78 2646680.334 3237323.871 2146188.832 3266696.885 2791407.068 2466317.968 2181427.335 2916005.42 2983692.761 7430926.806 5322093.852 8686983.545 7288373.871 5426821.83 5730245.787 3008600.684 4885401.265 3614537.058 4107062.168 3618189.248 3766958.568 0 4253545.49 4647844.154 3795490.661 2771148.969 2754208.577 3461777.661 4615659.011 4319123.702 3331164.751 3213575.865 3385351.55 4330259.891 3578501.332 0 4741717.662 3711445.36 3246510.494 3077493.714 3252061.712 3431091.487 2295825.504 3169706.196 2556284.444 2475513.318 2977795.509 3098702.14 2868037.811 2615073.204 3360761.83 3754655.442 2752810.526 3430003.081 2822478.356 2314084.901 2474910.906 5412517.551 5300747.507 6066414.935 6779848.818 6452703.601 6476384.559 4030302.829 4487421.752 2455810.902 3513053.874 3251950.921 3460983.479 3053569.923 3714025.445 2965719.674 2484777.183 2432703.417 2801336.921 0 2407465.552 2801004.502 3403630.457 3206939.03 2782480.417 2678636.646 0 4337199.498 4572257.644 3714014.151 3753314.745 6467021.038 2445207.216 2956736.277 2888578.972 2757317.397 4511751.028 2607448.296 2887895.255 0 3987241.454 3662513.52 3055745.311 3718155.9 3189272.626 2911201.989 3148929.263 2469053.035 2103326.678 5841372.387 5662494.356 5692418.786 4694466.645 6078876.822 5783129.856 4711018.723 4619703.071 2796030.169 4584007.647 4224525.703 3624488.265 2878512.437 2869401.299 3002104.493 2196151.447 3058612.909 2921203.512 2345210.712 1552343.147 1787235.913 2087855.697 1764340.317 2550239.601 2998179.933 4770278.777 4463889.352 2054320.95 2451889.353 1809580.961 0 2015631.221 2335096.39 2853395.911 2505437.449 0 3555151.915 3241186.715 0 3421965.774 2759336.153 2423633.033 2320116.782 2537237.704 2867511.029 6594302.545 6773441.717 6602783.96 3774744.7 - - - - - 247.9118 166.9 4 247.9125_288.3 409082.8758 549220.6388 0 0 350549.4578 361507.1727 433484.7293 382943.936 300013.2731 172640.6672 325794.5955 454074.1484 340710.6797 212007.3011 285578.9277 0 381167.8313 333470.4646 379294.0271 508923.8619 307263.0123 611848.8368 632440.7137 621651.6689 559970.9725 309594.5913 595336.6855 216201.1632 358019.1747 669145.6484 663263.3961 299759.1927 350121.7917 401031.5699 554875.2326 402223.3205 599189.9816 506593.2046 685639.9802 297325.6128 417071.8137 238854.2556 461013.5839 333553.1099 299285.7491 435893.4234 468452.5776 318914.4556 351029.9677 525564.1682 355672.7982 305727.0757 416425.6087 694181.4069 655920.4283 598132.9685 472710.5855 358965.6998 317101.9829 465306.066 420375.8667 379633.2952 369588.0773 0 499736.2766 503673.6516 511908.4821 549096.6266 361386.5816 342752.733 605010.2502 424391.184 612991.6072 563833.1986 459822.4057 279223.3082 600906.6842 510930.6604 287074.5467 400159.8214 498659.5776 312316.5827 596929.0497 268579.9958 260648.2385 685023.1854 260482.6916 513467.9725 422496.735 510271.3715 367618.2626 131589.9433 292107.9452 472710.9076 416500.9744 284195.8344 326621.5733 511127.2285 394168.6363 253644.1414 387652.5202 660687.5758 502108.7322 545527.7537 448281.003 379583.5676 361092.0226 642908.4924 644173.0466 480104.5174 423005.5397 476442.76 340395.0577 394137.7427 491807.9785 258542.6834 466632.8326 483197.3469 178145.0845 545825.9289 698660.3017 603941.6179 293174.7369 336694.423 463952.7275 301371.95 395483.1756 359819.1376 264138.5874 477852.0628 511046.6969 487267.6632 396008.7136 631629.5577 308943.6547 166278.8246 377047.3433 389577.9887 201522.8488 494864.3605 532465.3221 353975.0436 455245.2497 343135.2144 500328.7064 368084.1709 350413.7803 352642.5962 437725.9348 576993.4488 240601.6486 566494.2844 375616.4333 736322.4902 272600.2978 288214.7476 537588.8271 466872.3255 711039.4047 479539.5266 334890.3173 253830.785 800209.8763 385774.9426 0 669424.5283 433039.3797 523669.6458 502123.5757 341576.7652 417638.9311 402315.6395 384558.2653 277759.257 405480.1651 729307.3975 545260.4815 303304.3849 364667.0656 231358.4679 315912.9904 292101.7095 354781.5171 379918.6595 530697.8406 153463.0971 307430.0964 474197.5017 530606.4897 367093.1412 599383.5138 - - - - - 247.9125 288.3 4 247.9462_70.2 3152535.764 1315101.81 2340604.302 2146369.963 548842.2718 502513.8097 687289.4578 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 533603.1931 493153.2255 0 0 0 0 0 0 425495.5959 0 0 0 502394.3636 0 0 0 0 0 0 0 533420.4211 543861.1473 2345710.554 1685865.859 1870536.195 1770901.707 2266678.019 2167243.626 77677.95525 0 0 0 0 0 0 0 0 0 323276.2391 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140052.1504 2088073.851 2093292.13 1701323.221 1808501.691 2339312.235 1997571.936 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 423294.0038 0 288787.2625 0 0 0 0 0 0 0 0 0 0 0 0 1921976.106 1946649.455 1964769.716 1410617.645 1558628.658 1602545.211 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1451551.144 1417955.347 2004197.619 3205074.512 - - - - - 247.9462 70.2 4 247.9483_163.6 0 0 0 0 860762.7962 787205.4111 0 599538.0766 774547.0223 1229738.837 1025135.438 1571149.377 1478519.542 1354821.123 2259160.083 1042012.145 884338.8245 1011237.897 979961.8063 950511.5772 1790946.375 1418640.173 800023.7221 870933.3141 2018430.435 1252214.787 1116840.078 1235528.907 403039.2055 0 1041445.549 1121216.847 1399350.651 1800800.728 1747705.056 1671815.062 1885525.692 1501190.244 1507476.269 1693682.227 1450995.248 1715749.786 1980720.661 1576639.225 1880185.956 2385225.45 0 0 0 0 0 0 703684.063 837785.984 2663849.399 732490.4305 1508724.063 1760922.65 1210892.026 2801940.481 369663.1248 1498245.418 584273.8783 0 716690.8434 2156374.658 2211358.53 1342303.412 1398035.92 947297.1582 1185121.501 1008754.638 861817.3265 1349326.45 1610583.396 2238527.987 1216790.074 897503.4388 1107584.311 1503552.875 658145.5807 1296437.323 1866179.43 1722708.402 1030543.447 910607.1527 1689422.586 1670444.706 2065618.135 2005073.515 2046438.522 1498656.191 1688277.928 1635537.995 0 0 424787.9018 0 0 0 1274571.433 1516853.301 1355510.292 904541.6758 2072150.043 1734505.822 1457703.802 1667763.985 1450246.44 897983.551 1522738.661 414377.4555 732339.0284 1114915.935 1105105.597 1091598.374 1827977.553 1873217.501 1789390.309 1802782.673 1405552.556 1220171.363 2106015.112 1539249.074 3106303.45 1752596.35 1499092.748 1308411.844 1691117.56 383554.0258 1816292.491 1025923.034 811464.4866 1817383.971 1075821.562 1943435.59 2053017.515 1507051.724 1516061.622 2083330.57 1679991.542 773432.7167 0 570954.8129 307140.0704 349050.2965 408178.9907 709010.495 1171248.39 1226735.194 556565.2673 344720.8685 1139757.486 1806149.222 1870154.502 2118737.744 1437196.52 1207454.279 1197266.093 1895072.667 1975232.134 1673009.558 791087.2959 856055.976 0 1569865.257 1055316.745 942274.3239 1106174.915 1518021.487 781775.8345 1030049.588 1865261.43 1606881.271 1547988.448 2460888.573 2073557.471 2062400.497 1554313.399 2089137.078 1405124.669 1725310.054 1669316.249 727377.4685 775080.6711 1846125.629 1541810.733 0 0 0 0 - - - - - 247.9483 163.6 4 247.956_113 0 0 0 0 4054212.518 4398346.985 2239472.039 7347102.657 6224292.363 8988848.637 9276957.233 6260138.359 7538585.012 4746652.473 0 8590894.613 4665253.413 0 6285565.654 385466.1132 7127006.503 8807756.848 2686522.726 1983957.813 7154471.5 4599714.465 5054909.858 4691816.524 8840736.053 5288539.403 5709242.809 4995274.087 7729400.791 5630359.74 8900079.066 5700399.456 6568993.852 7254685.803 4883358.1 5026726.737 4938460.444 8526969.772 11681488.24 6595250.04 6472254.089 10152948.9 0 0 1039043.952 410513.8471 0 0 2370268.65 3332385.733 5755014.487 3144057.164 4287916.731 4342879.063 4383455.545 5970090.816 2650156.726 3905100.35 5636095.811 4945451.63 3779513.591 2930192.798 4234818.342 4864634.083 4650542.867 5654569.536 3938834.755 6630372.489 2132703.289 2233925.36 5387241.65 8624991.948 5775599.576 3276422.86 6099884.591 7663634.556 3437644.253 3558961.713 7876928.939 12432865.51 6554391.938 15061473.73 9262375.459 7777426.816 5339751.662 12149498.69 5398047.036 8582309.815 8593548.903 7939513.325 0 0 188846.2895 195551.4607 157436.8059 198997.2187 1359784.234 1322162.018 8379647.8 3097167.121 7604745.231 4313727.808 4735457.338 7296528.419 7800777.684 4529161.068 6629573.95 2720022.005 9998275.218 6166765.201 3407695.417 5273457.361 4586298.002 5058189.123 8090893.131 5406274.795 1351833.069 1039607.231 5902961.355 4961819.179 10044921.98 10523612.9 4932994.855 7347579.087 12666020.37 11948958.34 11334587.93 6132665.413 12448783.25 4597436.584 9642204.209 4370626.992 5929188.546 5346061.433 7705223.214 6277931.678 4135751.449 4620054.017 347984.9612 359489.8062 0 1215940.45 803590.193 899089.6391 1537791.958 1607994.793 7279238.625 2253992.332 2896719.044 2542434.822 6406461.371 9016907.24 5300251.897 6163286.925 3757157.446 7473950.18 11473877.66 12428333.49 8248299.466 6614186.759 4795427.123 6905552.698 5674297.693 1534199.252 1499918.013 10514896.8 10608986.56 4103244.043 2022183.557 6900081.543 9088895.889 11591556.93 6687928.697 4464731.891 9762039.215 6636225.423 6437853.769 7146572.873 4556197.967 3516525.503 8204139.131 5039163.621 5087748.289 1133839.037 1104260.296 994150.2426 2221175.42 - - - - - 247.956 113 4 248.0226_66.6 0 0 0 0 1355128.574 1444779.406 0 788889.3247 4509092.096 664235.4461 0 0 0 939791.0598 0 509923.7062 0 0 0 0 0 546411.5145 0 0 1186007.022 1754072.141 3101610.152 0 0 0 0 213879.3315 442336.9126 0 0 0 835574.5274 0 0 0 396948.3111 0 569660.2515 0 825089.1675 803682.2867 0 0 0 0 0 0 0 0 0 0 1776741.849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 626221.7912 308355.3292 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4310601.861 0 0 0 0 0 0 0 2313701.459 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 820252.3723 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 54881.21715 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C11252;C16613 Chloroneb;6-Thiourate;6-Thiouric acid M+ACN+H;M+ACN+Na Multiple NA;InChIKey=SXHQUGJSTGOXMD-UHFFFAOYSA-N 248.0226 66.6 4;4 248.0344_99.2 0 0 0 0 3349611.208 3019945.82 0 447809.1004 581294.4736 0 0 0 0 1356752.046 0 1497173.68 1228302.453 408274.5656 546188.9157 377034.5031 0 925694.9346 0 594100.6823 1203758.141 1883509.298 0 613918.1432 0 352731.8964 0 0 442050.2951 0 1623253.722 0 0 917282.1491 415203.0583 559970.9096 756055.6172 765482.7292 864386.2896 464549.8205 1380540.17 2421287.604 0 0 0 0 0 0 963189.4736 0 0 0 0 618252.4297 474542.0448 0 0 505681.5057 0 542779.6203 0 0 0 699185.1003 0 0 0 725639.199 0 0 3121386.166 0 0 0 0 0 749538.4926 0 0 0 0 0 447032.2598 1994578.12 0 0 0 0 858236.374 1520287.332 0 0 0 0 0 0 0 509610.4547 557623.2093 0 0 0 0 0 1581713.49 0 0 1132766.453 0 0 0 0 0 0 810626.2379 0 0 0 858628.5089 0 0 0 0 637256.4733 0 0 0 0 0 0 0 0 0 0 617248.6408 754067.1385 820763.0998 866704.5334 0 0 0 0 0 0 109567.3826 510601.0854 905313.8851 0 0 0 733801.7659 0 0 1286131.136 0 0 0 836892.4654 596947.2059 1319747.939 5201621.103 529057.7933 0 0 0 0 0 0 0 0 0 0 0 0 1131683.533 0 0 0 625843.7054 0 1201933.555 0 977715.56 0 0 0 0 C12987;C13844;C18305;C18310;C18402 N2-Acetyl-L-aminoadipyl-delta-phosphate;DCEBIO;56-Dichloro-1-ethyl-13-dihydro-2H-benzimidazol-2-one;2-Chloro-5-methylmaleylacetate;3-Chloro-2-methylmaleylacetate;Fosthiazate M+H-2H2O;M+NH4;M+ACN+H;M+ACN+H;M+H-2H2O Multiple NA;NA;NA;NA;NA 248.0344 99.2 4;4;4;4;4 248.0588_35.9 533329.1999 0 0 0 2481468.031 1285484.154 3710475.281 518021.1815 0 0 170370.2623 5081940.314 0 0 3249835.582 824760.1561 2792085.522 1437901.433 3338984.833 2442521.312 0 0 3417088.885 2664893.87 2535710.892 2988727.705 0 0 231795.2047 0 392814.7212 4565247.03 2736444.426 3412229.582 3969354.335 0 8188641.637 4015896.536 4806791.377 2937510.196 2881393.192 0 0 0 0 34489.33355 0 0 1797710.919 0 0 0 684060.4514 1093722.928 470748.0635 1033456.307 1787455.12 1351920.122 2950303.83 4859400.362 4203295.608 1085211.178 0 964462.6188 2342984.617 617690.7802 6875826.067 2041170.4 0 7561760.81 2748133.909 995268.6852 2788861.119 3315006.451 2653966.366 2909970.178 790575.7061 1917786.21 2676621.63 786927.3666 1378029.404 836892.2413 1420602.448 1011769.973 865843.0911 0 2575510.76 1054561.016 4838269.744 779833.9438 3702277.226 8886964.428 2160000.755 2700082.325 0 0 558605.7267 0 0 0 523445.1486 1840418.502 638811.1882 2123028.484 1196217.574 3860192.115 859497.8345 6191330.344 0 0 0 464500.8179 4769258.11 1034288.784 1268070.786 653229.8051 1184568.96 1157951.483 1019362.472 1286684.456 5108002.996 5951027.153 6455141.85 4018315.488 2736453.593 0 1167290.231 1301790.985 0 0 1289600.468 804009.3329 2073118.785 4519552.344 4675665.17 604837.3507 3466670.208 677159.4613 4316125.445 1145380.091 1491801.099 1151208.361 0 0 0 0 0 0 421343.5226 1022014.4 1236680.159 3570380.376 4271587.495 3561163.872 824464.4966 1547622.461 0 0 1910202.792 3835625.316 0 3472379.74 1171047.691 4339467.33 0 1530759.128 765630.1489 4511693.187 4452636.252 693539.6672 640757.7255 2076695.898 694416.5333 4199308.658 2822182.604 4406536.838 2842076.808 1200190.557 5102176.887 2568892.651 1795107.195 4542614.534 717725.1355 0 1824630.328 841313.8993 1589361.403 323076.5814 0 0 1911583.074 C11772;C18604 DCI;Dichloroisoproterenol;Forchlorfenuron M+H;M+H Multiple NA;NA 248.0588 35.9 3;3 248.0637_43.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3415628.599 0 0 0 1570169.508 0 0 607165.8127 0 0 0 0 0 0 505801.3801 0 0 0 0 0 0 0 0 0 0 0 0 0 1160783.481 0 0 270940.6957 0 0 363202.9144 0 1646352.403 0 0 0 0 0 0 0 0 0 0 0 4889759.015 1945215.121 500666.4314 2744739.746 0 825629.6455 2363251.68 0 0 2170828.257 0 0 0 1983654.773 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1343345.186 0 0 0 0 0 0 1803744.276 0 0 0 978226.6008 0 0 930875.9456 0 0 0 0 1789643.797 0 0 0 0 1520598.658 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 604664.2118 0 0 1837385.511 974012.6683 0 0 0 0 0 0 6137415.391 0 0 0 0 0 3532531.652 0 0 0 0 0 512845.5287 476600.5302 0 0 0 0 0 0 0 0 603851.9544 0 2225596.993 0 0 0 0 0 0 0 C10615;C11284 Shihunine;Indolebutyric acid;Indole-3-butyric acid;IBA M+2Na-H;M+2Na-H Multiple NA;InChIKey=JTEDVYBZBROSJT-UHFFFAOYSA-N 248.0637 43.9 4;4 248.0876_100.7 0 0 299897.2834 0 1058334.524 1481454.39 0 477443.4761 1862174.794 0 0 1651232.641 0 0 325473.5363 0 0 0 0 0 325689.7449 0 466662.4312 448506.9405 856558.7598 620263.1795 295667.1064 0 0 0 0 314351.9287 0 0 0 401624.8954 0 0 0 444842.8759 0 0 0 0 572995.8121 461502.2263 472598.3404 320868.935 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298793.5743 0 0 0 0 0 0 0 0 0 0 0 709102.9449 0 0 0 0 0 0 0 0 0 0 948748.718 0 0 0 0 0 0 0 0 0 0 0 803061.885 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 468692.6075 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371889.0664 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235081.2429 0 407630.846 0 0 0 591573.6559 C01779;C07313;C16516 Albendazole;Streptozocin;Zanosar;Indolylmethylthiohydroximate M+H-H2O;M+H-H2O;M+ACN+H Multiple InChIKey=HXHWSAZORRCQMX-UHFFFAOYSA-N;InChIKey=ZSJLQEPLLKMAKR-GKHCUFPYSA-N;NA 248.0876 100.7 4;4;4 248.149_260.7 2089318.304 1293866.762 689642.8574 0 1374484.656 0 328310.2252 733880.3963 1333041.518 378284.1908 946405.9797 1553321.683 266903.2023 930441.9413 0 1469882.041 0 2060980.996 1015648.621 203377.8679 679363.2216 0 730733.721 1608848.879 1579973.101 0 124853.6073 0 800398.446 866055.5426 1519708.828 0 2079976.434 254149.5352 600858.748 240941.436 862929.4323 1479206.68 1397766.963 235816.1804 561147.0768 2687744.753 0 1532978.844 1238469.848 427351.9602 216589.5242 1185730.383 102668.9185 458372.1404 386001.6491 888320.4782 987028.2446 621612.5144 395172.0274 938071.7244 2088751.249 0 528007.6338 653122.8782 356264.1954 1683264.105 1313095.727 3140489.515 493255.5325 966254.0517 946310.268 2035958.401 683381.6163 2682699.004 458469.1055 1446251.125 413113.0937 346154.4191 268438.0474 371210.9792 894050.7283 229356.454 445439.7098 572966.2825 1690877.418 2314947.19 931708.8739 465488.9916 1569233.912 1785984.288 1092418.459 424930.4256 321989.5503 734178.5343 392601.4823 626368.0712 776568.5773 569721.4421 545223.789 587763.5461 831643.5959 287285.0231 606394.3979 987011.0675 246924.2849 332571.1627 1502697.415 1222803.13 518250.3775 1772507.256 2548802.406 3357042.371 1341269.77 447258.4522 1728701.516 1142699.192 1799702.304 703724.9547 387576.7826 408983.5674 714586.8606 587820.3131 563451.52 524106.316 338337.673 169112.8519 1033431.979 786621.7126 614742.2423 1032162.662 713166.4823 1909620.892 1112039.404 440229.0701 284654.1409 749551.692 2128982.328 721653.7059 1678527.841 352279.2137 804352.6743 1048583.218 468507.7305 688816.2193 767399.4744 706090.3719 966820.4263 976535.8783 399134.3758 385074.9665 2110503.733 2768062.763 339366.8685 987450.1494 1950978.864 580755.2618 373991.6751 904257.2931 1993740.415 369714.8752 1935358.065 1615603.128 397387.6364 849594.8611 357011.6047 551724.1502 377080.5519 891681.1521 1229046.74 938363.4485 240234.9292 270264.191 297697.8936 1410005.816 552631.099 391553.9615 389978.2014 236655.038 409316.1542 870578.5874 652302.8778 473677.7329 1879709.919 219688.3254 982013.063 227178.8285 1469652.09 364760.5122 825936.8105 557941.0559 318726.2995 2461968.251 2790282.777 2084875.637 565064.4497 C14186;C14526;C18768;C19106 Prometon;24-Bis(isopropylamino)-6-methoxy-135-triazine;Esprocarb;Terbumeton;Secbumeton M+Na;M+H-H2O;M+Na;M+Na Multiple NA;NA;NA;NA 248.149 260.7 4;4;4;4 248.1571_118.7 0 1915769.199 6119192.409 7488150.993 7912012.545 4932504.128 2223999.846 3461852.931 4233182.071 3915478.024 4293757.892 3984550.961 4005742.217 3544849.048 2355040.508 4526805.402 3235382.516 2115417.193 2900743.391 2444344.562 3132905.672 4357692.262 2270166.733 2089696.983 4027178.61 3927603.366 2437875.44 2587195.04 3203939.442 2893637.018 2941946.201 2279401.583 3258519.624 2449021.786 2562869.705 2882690.862 2496377.03 2709688.862 1697110.603 2061057.351 2033002.532 3609826.734 3467518.45 2847764.733 3438729.255 3186195.336 8605383.263 9637425.717 4417032.069 2368865.009 7487085.539 8469801.086 5224295.531 3690049.952 5813958.988 3220662.851 4395863.814 3893049.325 3955121.438 4111796.128 2148043.713 2781951.25 4331046.394 2855349.865 2522984.778 1722548.127 1920482.317 2340053.402 2083337.705 2153938.599 1927385.068 2188669.067 1300322.463 1285932.172 2059331.323 3193913.984 2244602.32 1831020.138 1993208.943 3268437.281 2098456.159 2332864.368 2588991.986 3447815.742 1743885.357 0 2749290.104 2245837.237 2184328.757 3302601.764 2104605.832 2383640.301 2960450.179 2626834.897 8175168.674 8786743.807 3234191.003 1100635.493 7896979.612 8549161.557 3463906.198 1898189.376 4696200.543 2026636.125 4372508.809 3129299.682 3157342.295 2767624.107 3818396.477 3340668.439 3627083.183 2722871.15 5074966.035 3424140.85 2133509.555 2443547.136 2339745.585 2677051.816 3100133.169 2591674.134 763029.003 705388.4455 2832558.037 2822312.192 3733652.868 3378582.118 2744172.1 3080298.214 4875488.228 0 3895550.376 2461840.703 3261271.096 1925393.094 2861450.874 2061802.587 1602377.269 2152224.967 2317464.544 2429085.9 2522957.553 2176733.328 8358836.634 8648168.552 2055489.306 2080068.281 8149772.607 8826889.288 2895156.952 1864347.855 4764565.336 2337803.602 2328612.299 2201312.724 3345971.222 3866425.369 2812910.804 3624837.767 2894341.289 3161023.365 3754747.464 3508481.292 3281967.68 3535981.897 2476632.714 3107426.058 2470983.16 1411406.252 1350993.429 3431152.554 3448657.008 3187345.088 1845629.971 2946493.836 2506369.706 2959664.913 2994467.727 2542215.607 2192003.052 2628128.182 2917329.46 2482876.815 2383539.302 2015531.028 2762029.669 2478199.447 2336091.161 8980933.29 9213821.69 3142067.241 1320454.293 C09990 Thiobinupharidine M+2H Unique NA 248.1571 118.7 4 248.1646_26.2 0 0 0 0 1095990.342 1107259.49 0 2793487.304 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1040057.752 983130.9769 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1070976.866 1092426.109 0 0 0 0 0 0 1784647.612 1822777.167 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1931633.514 1962448.007 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1727401.202 1724914.001 0 0 0 0 0 0 1334272.787 1491953.161 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1598420.372 2064957.502 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1624546.959 1691291.021 0 0 0 0 0 0 1434490.407 1529323.532 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1715541.997 1543813.016 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1382859.909 1296371.306 0 0 0 0 C07128;C11792;C14167 Meperidine;Pethidine;Ketobemidone;beta-Eucaine M+H;M+H;M+H Multiple InChIKey=XADCESSVHJOZHK-UHFFFAOYSA-N;InChIKey=ALFGKMXHOUSVAD-UHFFFAOYSA-N;NA 248.1646 26.2 3;3;3 248.6493_100.2 710714.1471 604748.4709 495840.3228 0 0 0 841890.3539 1406681.827 963096.3419 1285732.027 999433.6262 193561.9444 970684.2181 712385.927 1349865.905 1462312.316 1222397.455 2452375.322 2150284.474 1224309.232 0 0 960073.7344 1023868.83 0 638523.8761 1164140.937 1174009.296 675051.3543 695722.2351 2328787.402 338825.2076 618342.4167 1328827.344 1356313.233 0 850512.2046 0 1789551.186 1627536.307 884838.1063 1149763.876 684368.3965 450077.7825 843003.6442 0 0 0 0 0 0 0 1070338.289 362943.6411 1139003.264 854430.9023 1578302.653 2362649.563 1857309.66 517695.8033 1952482.336 941125.5382 417225.3296 1328066.689 1102508.256 1209280.844 1221653.823 815878.6651 898664.6776 543958.0102 0 2023008.481 0 0 1644672.168 1163774.357 1346701.005 22511.33901 609356.1644 1055784.078 966371.4193 405887.3892 146361.4971 581304.8441 131211.2874 808517.2149 644839.5946 787868.4001 541442.1917 476729.6874 632771.039 1733930.38 0 0 0 0 486849.9359 0 0 0 380786.0554 317515.8883 746749.5308 678213.4208 748644.4145 534800.064 582290.7398 660018.4621 653528.5873 542707.2304 429905.4143 483905.1176 483463.0799 714974.1647 3380860.18 697686.509 489277.6223 708979.4047 416706.0212 571896.7933 309594.9688 0 968267.3453 621001.0746 500847.2117 724933.918 441732.7487 700199.5731 891667.1807 846234.5931 768283.9673 595634.3887 803324.8496 754654.5578 489298.4049 514079.4088 2017873.791 887785.1141 597767.0497 651878.816 427673.1191 629421.999 0 0 311446.1479 559342.7065 0 0 0 0 443476.8128 734619.8599 99971.75429 546416.3635 986254.9267 369319.1652 1306772.951 791469.8771 1428615.077 1246878.835 972486.4994 1872946.895 0 846217.5995 2489445.869 378068.9103 307669.1511 321056.1913 512264.1323 973145.1795 514273.413 1168622.733 477925.2897 1304198.005 1152771.255 2589184.158 0 0 738620.0516 432103.427 806974.0826 682944.5204 351268.8794 1135109.646 572516.893 0 930825.1977 0 0 710789.2839 0 - - - - - 248.6493 100.2 4 248.6493_24.8 4277912.625 355952.8946 0 0 1625915.059 1727850.026 2322747.303 1831787.552 957985.9435 2758890.479 3268760.236 0 0 1709145.075 1714968.857 2227732.324 2811911.934 2396887.568 2286199.343 2701390.762 2366930.259 2404932.674 1267276.769 3036734.668 803742.1452 769954.6704 848137.6067 918125.5215 2389857.602 1345419.32 2859881.838 2223157.943 492967.805 1763916.049 0 0 2472550.989 2815237.212 2756412.987 4711450.001 2043718.388 1507624.026 2129196.55 2485828.408 684746.5359 755739.1576 0 0 0 229955.6032 0 0 525096.0637 948040.6316 1191385.849 2312220.116 1821032.328 2429745.775 2028100.157 430638.4019 3302352.632 2871436.567 1959682.492 1870733.284 2050472.266 3712939.601 3031444.335 1291908.978 646459.5148 1534588.201 2090579.878 2333351.054 1210828.719 926937.6956 2000166.618 0 588550.1795 1084712.112 1192187.312 1391500.85 1747637.869 1090132.397 4522924.457 1027001.818 3507532.217 1790636.88 1736862.385 161839.1492 3298143.057 2772340.407 2320224.534 2644982.629 660479.4506 1329770.372 0 0 0 0 0 0 926909.3759 1710175.836 1842117.844 688414.9946 677346.6717 1942440.582 838150.473 2535614.127 1026666.027 414646.9412 2352162.088 1959673.623 390440.2519 1351434.306 3416011.083 3054526.37 2338994.985 1151975.796 368026.0717 2285351.929 750693.4806 773104.9807 525557.0811 3407927.595 427602.3194 1465134.679 1580376.381 1746336.01 729036.2666 752183.8881 2491475.434 1007127.842 1915012.021 5491275.318 1013443.834 4101592.573 1161428.047 2917274.283 1689060.886 2257229.235 942022.4949 1036558.997 0 0 533761.4692 135114.2321 0 0 709541.3269 1187670.07 2533689.936 2521266.868 1114569.301 2839894.999 931487.6291 3421356.906 639184.8181 819831.8085 1492522.976 1149004.968 1175323.298 1554032.343 0 246649.8166 278684.5555 1008870.162 6053473.11 1325538.564 781038.2814 2361962.789 2614412.716 1181673.043 1465915.241 867887.5118 1822987.375 1229249.8 3654266.666 942860.1292 226879.1627 2434595.795 1386419.188 1801728.35 2555947.6 2309189.515 1638516.796 1235469.722 1523249.098 0 0 134531.2267 1196981.779 - - - - - 248.6493 24.8 4 248.6585_121 0 475768.4257 1435012.033 1814304.457 1768809.76 2612518.574 705125.4226 1668071.92 1413488.901 2163020.098 2028717.391 1851725.46 1615075.316 1477814.037 648790.5643 2516151.976 1585820.774 928509.1771 1198157.366 1014873.428 1686566.065 1733506.448 900187.1139 960820.0246 1642559.419 1765391.303 1277423.205 1058996.652 1746101.271 608795.0544 829436.7388 1218332.252 2178307.029 1029343.728 1331869.001 1408991.877 1131769.906 1486441.405 0 0 0 2019565.568 1939133.947 1503428.215 1950214.715 1668246.641 2330687.823 2848278.458 563669.8136 479868.7503 1919496.526 2186881.842 1445604.227 954378.7671 2519041.605 944239.2106 1440622.052 1885228.913 1819937.268 1919183.736 808546.2702 1129242.315 2045270.604 0 0 0 625904.5326 0 0 0 0 0 798231.5064 402211.2371 0 2457428.188 1025072.916 812637.2465 1295905.94 0 1125241.75 636443.0786 1790492.627 1875850.834 0 1977167.5 1518138.894 1170382.319 943854.5409 2232045.996 926827.1505 1179080.066 877628.4567 1341599.647 2311148.127 2631283.171 506150.3954 242437.9107 1954849.539 2409737.759 600934.449 394210.1199 2175188.386 1264315.328 1911714.288 1524545.081 814918.0749 1183990.895 1806174.641 1497798.276 1687887.355 1644346.89 2500346.158 1896570.368 1171946.038 1189270.503 844301.4015 1927322.498 1678921.43 938236.4136 464640.0461 434064.7053 1537004.343 1407252.891 2154339.951 2146717.449 988881.2661 2171726.337 2435199.778 2206934.736 1432678.59 1856998.471 960444.8995 672730.9907 922037.4474 1308846.512 1227695.459 1125190.329 1458217.627 1247684.891 1315796.428 1367991.249 2302848.562 2355178.163 213911.8367 726713.341 2202642.837 2469132.87 783763.4689 689949.6161 1659117.5 856472.0914 984079.2614 996080.4819 1492613.324 1580779.665 1362257.399 1859444.375 1381797.141 1637441.642 1559920.83 1856166.231 1937574.475 1636553.226 0 1785464.083 1031700.89 655201.6446 694225.9723 1669986.486 1714062.44 1228935.448 960451.8264 1696251.334 1937637.363 2176389.072 1601814.533 967931.0683 1335428.109 1528047.646 1796506.01 1016690.343 1242463.239 861050.2565 1408921.796 1331419.026 1274002.913 2518191.893 2627177.634 752202.4034 711582.6897 - - - - - 248.6585 121 4 248.7814_54.5 7866875.432 12176740.31 7342726.739 7565735.238 3112411.106 2578689.014 597178.0797 2113840.1 12473547.1 1008993.776 1810873.518 2173241.994 8069115.167 378193.1489 3144211.584 2421875.455 2155975.943 0 1515059.902 3042391.581 1078038.955 1993171.099 0 493055.2901 2426653.807 3267169.977 4727623.955 211531.302 1165152.335 4201769.235 225140.693 694172.3626 1814106.971 2016802.332 1888392.534 5486561.432 3088185.831 1769591.854 238355.0264 188702.6087 666460.0986 1427801.699 1826342.3 1147684.776 2814993.576 1538935.352 8001512.191 8130474.876 14800521.16 15654971.41 9710170.277 9997132.705 2038970.063 975798.7533 673528.2723 938289.2303 988582.6772 1115549.237 1627290.344 684763.4924 427010.1495 1243456.21 2161758.754 739594.4159 704768.375 2771200.4 7578236.552 3210454.443 688011.4186 1870490.517 1108165.326 956149.8795 2808735.773 676257.8915 1823902.114 1495105.048 956625.3215 1893708.968 702342.7375 3567155.992 898815.1144 1076901.664 1834132.787 2107398.037 4156238.383 3915521.764 3964902.284 6304145.386 1540985.36 1434618.558 697072.956 2584847.771 1811852.458 1800367.901 9199875.129 9254694.927 17611526.28 16110130.61 8345973.715 8762806.267 1053111.961 2328057.778 1632690.773 838371.5865 1144023.606 992360.7927 887256.6277 1464016.023 1155989.741 4718967.15 1268887.779 3316228.284 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 578448.1401 681522.0327 0 565178.4568 580347.6869 0 624468.3118 314722.2094 0 0 520942.1979 764872.6326 799022.8536 696578.7051 0 746028.991 845529.0863 781210.8702 697065.8519 842216.4157 1102569.959 553921.0589 988358.6453 1432550.025 1617331.393 812706.3946 1254868.66 558913.0468 166579.8187 809606.8959 1263873.999 453546.0175 557876.6837 1536703.893 950491.8489 498691.4241 1017028.646 803577.278 447919.2187 502931.7004 0 0 0 0 0 0 787267.167 834330.9024 235310.7056 958282.8464 743516.8394 567988.6749 574514.0262 1502435.367 796850.4502 301705.0444 0 810894.7085 313710.8542 804393.5565 1535996.045 1641511.379 853872.7315 631532.6776 675162.3542 513132.9258 999985.9101 992868.5393 941066.5736 771180.1389 783122.339 0 841274.9022 863090.6048 325855.983 623581.1211 848659.1571 880885.0689 803412.4462 975459.1903 0 616301.9604 1389423.771 851310.5402 823036.2074 808998.3447 342794.482 0 0 0 0 0 0 0 1162757.37 819468.0534 0 2043662.043 1880206.909 1219441.504 696306.965 612939.8524 668180.172 0 908856.88 723134.6527 761468.1047 724309.6358 0 0 0 420892.1698 777261.1551 708186.5876 1051039.388 484516.7013 693750.2279 558034.3044 769911.8415 556491.1321 441662.9358 296287.5648 209693.5749 719053.2422 237699.0803 552530.5617 261098.0431 191687.2119 411882.8717 532745.0152 587130.8016 282215.2172 508017.5576 0 0 0 803008.7415 - - - - - 248.8066 235.7 4 248.8708_60.8 2796381.924 23445531.1 18411499.91 17326604.77 2905082.526 1872724.11 1736551.715 2871302.348 578121.0404 0 1376771.621 3903515.446 0 0 2785793.064 0 0 0 0 2699228.945 1103247.055 3982974.472 2224417.058 1266332.166 0 2119641.032 0 0 2496358.643 0 1359172.284 3733591.135 2153687.951 1546222.008 0 0 0 0 1469339.66 3353692.159 1979506.335 1989926.951 0 0 0 0 13383479.67 13084924.38 22719463.35 26836759.81 15644995.19 16081320.89 1825538.234 1639826.621 3156512.871 3638486.123 2628545.121 2660687.507 0 1682265.565 1989268.532 1846498.203 0 4521019.174 2959730.304 3460635.338 0 1977371.888 0 0 2545572.27 4463550.509 2470924.711 2349461.943 638021.9639 0 0 2402158.921 2871978.408 0 0 6926882.951 0 2449481.231 1990992.2 1930899.075 1311389.481 2057959.869 2637906.691 0 2968846.223 2458360.373 0 2200288.459 10245986.35 11990466.7 24735156.37 21497551.3 11559278 12444890.08 1197661.294 1944651.162 0 1896408.095 0 0 672987.5176 0 0 0 2969263.721 1129455.84 0 0 1726069.563 2631680.285 0 2325779.503 11824992.69 0 661172.7393 1555257.18 2069794.077 860205.8149 895836.1516 0 1877218.412 0 0 0 0 0 0 0 0 0 0 0 0 0 1565199.641 0 10937302.44 11154804.5 22252169.83 20882020.36 10798196.24 10716723.97 495992.2198 1323289.888 0 0 885598.2256 0 0 0 0 0 0 0 0 0 0 0 0 0 0 820078.1941 799602.1087 0 0 0 1549461.673 0 0 0 0 1688935.178 6111168.082 0 0 0 0 0 0 0 1220304.561 10101242.46 11270801.17 21782800.9 3518237.505 - - - - - 248.8708 60.8 4 248.9433_17.1 0 0 0 0 0 80408.46977 0 0 119883.2879 119870.7872 101351.5635 0 238956.5059 201189.1882 163706.8365 129686.1722 125973.7045 142959.5454 145916.4831 103430.6423 1014886.111 116138.1652 97326.06676 0 0 0 0 0 91943.09062 118553.999 151715.1729 0 94914.18731 105743.6638 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112789.3143 116246.7485 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55234.51247 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94315.33716 62658.5565 0 172129.5518 129944.3435 0 112881.6847 126422.8893 204547.6726 94945.78416 0 0 69391.08248 0 0 0 46420.72939 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120691.7091 0 195787.2029 131488.4267 0 0 0 0 0 238384.6474 329801.254 0 0 137608.3728 182112.1459 361644.3857 119618.8692 239837.7165 407900.4168 170465.92 175268.0211 169534.9004 195643.9691 76129.98281 250421.9392 205239.6903 140988.9728 0 0 0 0 - - - - - 248.9433 17.1 4 248.9524_113.5 0 0 0 371394.9644 6347018.059 9121263.877 5588209.651 11432574.56 10646617.74 17613207.69 16940932.38 12774714.72 13167008.24 10009607.42 8400491.139 15928057.54 12599770.18 4860274.865 11411491.9 8112573.744 11476480.13 20002968.5 5780464.323 7906940.425 13496063.81 6669443.312 9637685.399 8076853.701 14578951.38 9171255.094 11255939.41 8898107.19 13447367.05 11000107.05 15841525.8 8530667.128 11582484.47 12008041.21 8916605.559 9449670.862 9912876.015 14101646.18 21242699.93 12452590.39 13075292.45 19458764.08 576924.9499 551163.131 1106508.409 597925.914 0 0 4808912.215 5956575.391 11114666.84 6577501.309 7616172.601 8657605.433 9635079.867 10016008.04 5290946.453 8027831.159 11955141.67 9073348.572 8588469.147 5985831.928 7904493.758 9810215.582 10826490.6 10013672.4 7911067.143 12733404.69 3758234.586 3560813.926 9965789.603 16155150.74 10738045.32 5655872.072 10384757.29 13098083.49 7215473.611 7414785.172 14419675.97 21935424 12582937.28 25711577.89 16525361.45 13885872.28 9390776.644 21366930.23 10002653.92 14728977.29 16218368.09 13860382.82 0 0 0 277325.3167 272163.4938 295001.8837 2441604.541 2379789.336 15686026.4 5891118.565 13931811.26 8127747.757 8906283.058 12911929.14 14829451.51 8558285.712 12021524.18 5545575.611 18715799.92 11658260.33 6698289.844 9607480.89 8980413.651 9386037.63 14034686.1 9902126.128 2395012.717 1985619.688 10769251.76 9170557.837 17871955.42 18462708.64 9370647.767 13198308.22 22599446.33 21635229.87 20026698.77 11199593.08 20642461.57 8564492.868 17025882.42 8331498.164 10284593.23 9967734.21 13413933.39 11769846.18 7735905.227 8630588.33 216509.9041 244971.861 223646.8821 1959035.761 1774695.329 2037708.742 3230405.927 3381063.404 15540637.72 4517415.338 5513805.223 5220302.96 11539523.9 19261644.66 9854476.288 13302651.26 7528995.168 12981455.14 17467669.18 20279997.96 13957772.51 11659407.13 7531058.769 12477919.17 10174848.73 3198232.665 3138010.064 17932922.27 23383159.31 8715015.968 4138662.287 12708229.87 17196181.01 19958045.99 9075989.026 8419274.376 22465397.02 11753051.24 12011432.96 12694686.24 9016445.383 6721243.098 13902061.09 9137391.295 9053542.294 2169056.11 2302808.952 2061497.004 1993689.63 C14705;C19534 1112-Tetrachloroethane;1122-Tetrachloroethane;Tetrachloroethane M+2ACN+H;M+2ACN+H Multiple NA;NA 248.9524 113.5 4;4 248.9762_58.6 20038242.62 10667635.19 9327855.131 9007233.88 2095621.223 1355004.56 0 1469385.814 7025615.038 1754572.5 1124425.645 1657306.098 5730671.133 1571427.334 1107573.733 1218235.021 2016651.632 594885.379 1086748.881 0 1325687.381 2264324.831 989556.6964 1820976.737 1300282.495 1295142.017 3583069.9 2140749.369 597689.6134 0 1465893.164 596295.9252 4405561.005 5091821.175 1526312.971 7325803.726 1069857.527 873305.5995 0 1082275.719 734516.7234 893535.2314 0 912953.6721 1590160.116 1318274.168 7784699.635 7618451.972 7772127.072 13252768.05 13604987.98 14093992.4 1830115.113 1746284.139 2164264.528 448601.283 3471468.599 880587.7242 985067.324 2474503.114 0 0 2443773.429 1409834.467 0 583182.0926 4013728.177 543239.48 3379900.548 520660.0442 2892827.213 0 1624363.322 1626720.034 1035659.141 5025739.424 2657729.433 1571318.487 2542409.955 1139559.249 2207926.24 1629428.481 0 1438981.203 1877581.99 2649195.347 1760444.335 3005668.767 811289.4374 0 803640.6401 1204885.773 1814753.868 2040020.761 10255307.33 10687165.64 8432000.529 8010585.125 10526390.95 9907521.889 890512.8251 922907.1851 1859424.24 3034998.789 7951945.417 1736052.72 714033.7943 0 0 11563100.69 1732154.613 85443.85075 0 543563.9955 2980520.226 617342.1739 0 0 1364466.407 428635.6648 861807.2954 954781.7625 568630.5227 0 3374182.35 0 0 3757328.187 10613992.41 10851986.74 870397.0826 1507641.065 5227699.699 1919381.499 2188078.664 0 561902.1971 0 0 0 1120914.97 1039043.184 8908243.844 8053887.051 7170219.453 5108957.937 8025688.871 7614974.393 1187810.021 1145768.42 0 0 4071753.711 0 5068718.402 0 2421396.97 0 1164403.8 1596780.708 505191.5571 1412587.933 1693271.579 1903534.016 0 6280768.373 977694.2835 1030751.839 1223284.38 1102964.391 0 1596243.69 3579188.278 1126201.453 2081946.865 2102684.992 615486.8706 2806542.585 1025322.978 747790.2159 8058677.65 709603.6523 1727443.254 2501200.012 1188551.811 1484057.077 1520622.874 7541412.214 7401020.615 5710106.66 21125330.1 C19398 trans-14-Dichlorobutene;trans-14-Dichloro-2-butene 2M+H Unique NA 248.9762 58.6 4 248.9959_65.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3549085.081 1920165.492 0 0 0 0 2350731.432 2902128.463 2011277.764 0 0 0 0 2949476.822 3629636.819 3076857.322 0 0 0 6109340.713 0 3144649.714 1481411.621 3514439.406 3592542.991 0 0 0 2082845.252 0 0 0 0 0 0 0 0 0 1100853.097 0 0 0 0 3665562.962 0 0 0 2638781.566 0 2190863.022 0 0 2699613.379 6558716.024 0 8279139.624 2520238.943 2735277.979 3025643.826 0 2860806.321 2776098.001 1976320.719 2672117.285 3462003.989 3868251.496 2665732.363 4006028.897 0 4998455.516 3079532.624 0 0 3160504.035 2405112.095 3067549.045 3523739.542 3156791.639 0 0 0 0 0 0 0 1115838.743 0 0 0 0 1693952.976 0 0 5599078.581 0 0 0 0 4091024.568 0 2865051.878 0 0 2462773.832 2779423.759 2822650.233 2800243.898 1480659.812 0 3774303.93 3873185.734 0 0 0 0 2012888.176 4096171.771 1951339.164 0 3116316.973 2489482.561 0 0 4260009.831 4174995.389 4529549.083 0 0 0 0 0 0 0 1486494.957 0 0 0 2245051.411 1815834.233 0 3230269.921 0 0 0 4098211.469 0 0 0 0 0 0 3087750.211 2918815.574 0 0 2696678.838 0 0 0 0 1986196.029 2641525.533 0 2754840.993 0 3291260.485 2531400.271 0 5409131.819 5680550.058 5328282.392 0 0 0 0 C05533 Oxaloglutarate M+2Na-H Unique NA 248.9959 65.4 4 248.999_77.9 25812792.42 7846300.605 10373905.05 8941834.79 43800013.56 46735626.81 29379616.19 39536129.78 36604494.6 53455814.13 52031744.99 36930546.58 42532615.23 47037540.53 35520203.37 53593581.89 40206871.44 31251156.48 47321806.24 36075847.53 41144860.39 71085548.88 21725227.38 38631262.73 43938353.44 46417363.89 31166597.83 38747694.49 54520145.02 44501912.94 43781156.07 44781998.35 41133326.75 47690157.94 50915356.09 25139635.39 32329349.7 42696109.55 33370446.24 36992706.87 45720674.09 48802118.76 68725841.24 55311966.61 44229030.46 40903946.62 10868909.32 11460855.87 10924828.66 8438512.359 9368671.702 9637490.123 23237607.48 21867466.69 42449499.23 34896286.82 39382032.6 37717288.69 41076431.72 35213836.42 39986236.78 41318060.06 56374967.86 56205486.03 40535482.86 35106350.63 38350340.1 44084498.29 40348141.6 41901986.61 38546242.95 48272481.14 22259449.01 22790923.79 44458426.63 63937463.25 52072233.53 39157153.19 46493048.31 44054689.34 47555580.14 51424459.23 38694483.91 48305486.52 49142748.3 60208760.6 45341592.43 49795571.51 43281014.76 57108734.54 41202914.13 43193536.53 40057062.98 38327624.04 9258411.402 9423156.767 7993662.45 7612911.713 11537054.19 10922553.6 20213742.36 19825381.27 51214919.65 41237327.27 44196484.47 44986687.87 41773978.54 54112777.59 54333859.07 25119234.32 40486122.35 35965022.55 61154899.29 47674847.3 34679933.67 47072754.83 41791376.24 43626954.02 43243252.82 45982423.87 19413050.18 18614431.58 40774221.49 42570668.08 44358174.91 44927294.75 41125903.29 50710363.85 59163184.82 51276942.87 55099725.98 41975027.71 45025374.74 41570290.59 47653652.62 44369453.66 46478460.25 45124434.72 55198393.76 47420442.67 34574592.86 33943722.16 10590876.67 10479675.02 8117083.993 13539979.85 17911656.02 17554332.54 22847301.22 24407563.41 50584771.41 33595008.51 33820094.97 33452896.43 43340605.34 45430804.95 41270498.68 41743612.83 36039644.48 36970319.64 58649487.75 62665571.48 46671569.52 43416662.36 38856092.63 38581454.76 41079573.65 23898581.07 23334315.17 52500903.16 47835235.59 39106913.55 27431878.9 38024626.8 46757903.68 75557981.09 45947155.95 34837598.32 60959274.12 40772180.35 36706479.82 36818577.26 48879690.67 44014657.49 51111620.67 38332789.94 36235154.98 17979547.98 17438606.29 14101301.65 28293791.24 C05533;C11122 Oxaloglutarate;DTP;(24-Dichlorophenyl)(5-hydroxy-13-dimethyl-1H-pyrazol-4-yl)methanone;4-(24-Dichlorobenzoyl)-13-dimethyl-5-hydroxypyrazole M+2Na-H;M+H-2H2O Multiple NA;NA 248.999 77.9 4;4 249.0268_61.5 0 1758093.07 1668464.836 1689032.719 0 716056.1345 0 0 0 0 3317475.196 0 0 0 0 0 0 0 0 0 0 0 1086002.034 0 0 0 0 0 3134630.642 0 0 0 0 3334507.555 0 0 0 0 0 5285747.032 0 412256.8813 0 0 0 0 1456710.646 1603670.943 1532569.198 3054736.154 2884601.664 3137017.721 313896.1238 1110260.717 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 129262.6098 1932373.027 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1430057.282 2143339.276 2509704.514 2385524.091 2346641.539 1799055.081 1822047.869 807800.6637 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2540644.792 0 0 0 0 892511.7662 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1713413.757 1681913.278 2175816.333 2294835.724 1347967.489 1291524.66 851289.1879 571709.024 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1008988.804 998544.632 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1864139.319 1275024.103 1697306.589 2709577.201 0 C06862 Busulfan M_[+3] Unique InChIKey=COVZYZSDYWQREU-UHFFFAOYSA-N 249.0268 61.5 2 249.0358_83.5 0 0 0 0 0 471506.2818 1409214.978 694074.6775 0 645151.2368 1724134.683 533480.8332 6897573.34 355638.188 2228633.253 255034.8639 0 0 0 2286308.057 792697.919 0 1110062.429 554880.2444 0 0 0 2017240.979 1950014.151 0 456936.7736 1816771.205 2596580.537 1492087.162 0 0 4037229.615 1013832.965 0 1659596.564 1348243.377 0 0 0 0 0 1911637.787 460761.7745 940775.8429 2440717.818 0 0 673402.988 0 2580861.847 0 296494.3639 2036371.111 0 1933598.499 2523092.161 1750394.55 3440733.655 1529817.859 2314499.193 723244.6539 0 913665.6152 1085029.898 1507829.214 486333.3508 1270639.959 109768.0784 170737.5188 1844373.03 3152727.475 181150.309 1320979.64 1288549.923 3716818.419 1106438.336 1466434.351 4388711.171 1377199.161 1484906.404 2638855.132 2970914.608 1712084.992 0 1333825.94 213141.6668 0 0 895869.6601 843339.5112 7360658.644 5186878.669 3500372.36 3552705.612 1167224.896 0 0 967023.13 0 4965210.322 548486.5261 1359160.165 1245897.325 2110286.611 0 6550439.452 0 2664297.954 0 0 0 263629.4728 2052506.071 504348.4293 584525.6978 0 0 0 1397434.529 5985254.797 0 1290742.547 0 1984093.763 3771185.126 1846459.487 0 3449404.912 0 913826.7933 1613701.415 2541232.253 0 1218782.335 339271.3167 874622.6465 371452.3246 1134957.945 1743612.063 5302867.841 2076559.52 1608927.545 1790253.747 861657.4098 831241.5114 787635.3146 868872.2762 743847.2028 811071.2129 867308.7477 1194485.341 5233761.772 0 0 1263566.728 1661408.105 1098106.686 1000481.412 0 9616671.494 0 0 794459.5649 785035.8198 1204286.752 0 0 666999.8822 1199130.514 0 1938924.485 812017.6852 1211989.8 1076343.855 1001446.688 1108809.512 3718632.383 1048038.915 902363.8768 2097387.586 1012655.434 891727.5722 2077862.638 1797181.772 1326152.217 3475277.168 C00251;C00254;C00885;C14531;C18342 Chorismate;Chorismic acid;(3R4R)-3-(1-Carboxyethenyl)oxy-4-hydroxycyclohexa-15-diene-1-carboxylate;Prephenate;Prephenic acid;Isochorismate;Isochorismic acid;Azomycin;2-Nitroimidazole;3-O-Ethyl-L-ascorbic acid;L-Ascorbic acid ethyl ester M+Na;M+Na;M+Na;2M+Na;M+2Na-H Multiple InChIKey=WTFXTQVDAKGDEY-HTQZYQBOSA-N;InChIKey=FPWMCUPFBRFMLH-UHFFFAOYSA-N;NA;NA;NA 249.0358 83.5 4;4;4;4;4 249.0456_108.7 0 469660.5159 734328.144 755879.2089 15199199.12 17701415.08 0 6471880.236 10658049.24 29151263.41 24459491.01 24818190.57 19749878.17 16733035.7 3372740.143 20946909.91 8213730.927 0 10507208.59 9552546.42 19548349.51 27898175.44 4608186.767 6346822.77 21599207.92 24233262.79 6386067.137 26293728.91 16515570.79 14485729.09 10803346.07 12079817.61 19108905.13 13130840.5 18406515.19 32319664.71 38698913 16255098.41 7924847.504 10311067.01 8993267.201 28554356.94 37296627.23 20894584.2 28896763.56 27610736.1 2845623.58 3500713.738 650328.0017 1820464.408 3014266.903 3014025.401 4957368.133 4799219.136 11013761.81 7364628.617 8676684.492 6469812.504 7878402.141 21381232.51 4102282.052 6088309.028 13251122.8 6794144.019 12136348.18 6281262.378 11853669.14 16970675.28 20919731.57 17166960.64 9170509.61 12716415.14 5446055.36 5174411.285 18835577.76 32694312.41 10559855.02 11991023.28 14852326.25 18144770.87 12127074.27 16125707.17 36389525.82 39508591.29 12464727.24 52050871.03 19728198.23 11822860.93 17465321.15 36815564.25 11867357.03 21076382.54 26735878.79 25837816.75 4932284.228 6848586.531 2811843.575 966781.7609 2424140.628 2367701.184 3163560.109 3188563.981 28262306.93 7255494.414 18129640.82 7654152.995 11718143.36 8915963.547 13787455.73 24237744.72 6628274.844 12837067.01 29889715.02 22909265.24 9280657.353 10780452.28 8468469.356 15928274.81 19578895.03 16144432.52 3326510.746 3413832.138 19599338.08 11250771.84 19346532.12 28284248.33 13624218.99 17277877.2 50674124.24 29508114.33 28547628.86 17955858.71 29711265.3 11008887.62 47696364.88 14232156.14 17647634.72 10020604.21 28590707.62 13187963.01 16429635 15522874.83 2708146.192 2416587.231 1044680.947 460657.4679 2345035.428 2184736.911 1950312.253 2357896.704 20368311.81 4407506.263 6217938.233 6847162.492 20153771.24 19056597.32 10292059.04 16997267.35 15479120.91 25035949.7 21615330.42 32545573.38 25084563.46 16558089.4 17171563.18 20139465.49 12354531.51 2089838.223 2234782.311 20407634.79 25602728.3 22049383.4 4492534.968 29571040.49 31327824.62 42860661.45 21676061.11 13345834.31 23038900.12 23387482.35 44360797.36 19145379.67 13252519.02 23711985.08 16242558.38 15819405.23 14891182.44 3335589.51 2975033.782 757498.8509 3160159.566 C18462;C19036 Fludioxonil;Thionazin M+H;M+H Multiple NA;NA 249.0456 108.7 2;2 249.0582_34 6625677.995 3939266.297 3479380.711 0 418563.7821 1266722.486 0 527625.5433 7849656.124 0 0 574490.5549 2216699.019 0 0 0 0 0 0 0 0 0 1947308.1 13583.80968 63245.87201 61194.41777 4237122.852 0 0 0 0 0 0 5646.515785 0 0 0 0 0 0 0 0 0 0 0 0 3561730.876 3559808.009 4004942.238 6217035.344 4606799.176 2405520.098 0 245508.4616 0 873914.3093 4640072.482 0 0 0 257270.4056 0 0 0 213517.7131 0 0 481482.6931 1456450.104 208900.678 2544347.59 200689.9848 379400.1091 326944.4089 0 0 0 0 1227324.574 3047750.142 510613.6267 2661316.065 761411.1066 0 0 1603745.532 796204.1939 415677.2434 0 0 1792466.624 0 0 278828.4805 3302654.261 5493854.563 7286434.338 6135639.462 3982120.194 2862033.133 228145.5957 224755.798 0 0 0 0 0 0 0 5996669.151 0 0 0 3323807.488 0 0 0 0 2163482.085 0 370897.374 676120.541 0 0 0 0 238613.7278 0 0 0 0 2631840.967 1520218.318 0 0 0 0 758596.7795 0 0 0 148386.4995 2517712.662 1988400.543 3470809.116 107085.2524 4132253.869 3752889.56 991779.907 0 37786.52024 0 0 861079.1496 0 0 0 0 0 0 0 0 0 0 0 0 0 461105.3064 602550.1212 0 454255.8236 1093797.304 0 0 896260.0923 0 0 0 0 0 0 0 0 0 0 0 0 4076403.476 3955170.7 4228826.169 9244867.092 C00814;C01448;C01470;C01562;C02920;C10046;C10047;C10197;C10323;C10370;C10502;C10504;C10521;C10536;C11577;C14536;C16229;C17039;C17045 Biochanin A;Questin;Acacetin;57-Dihydroxy-4-methoxyflavone;4-Methoxy-57-dihydroxyflavone;Calycosin;2-Hydroxyformononetin;2-Hydroformononetin;Genkwanin;Apigenin 7-methyl ether;Geraldone;5-Deoxychrysoeriol;Wogonin;Norwogonin 8-methyl ether;Cypripedin;Lucidin omega-methyl ether;2-(Methoxymethyl)-13-dihydroxyanthraquinone;(-)-Maackiain;Inermin;Melannin;Prunetin;Texasin;67-Dihydroxy-3-(4-methoxyphenyl)-4-benzopyrone;3-Methylgalangin;57-Dihydroxy-3-methoxy-2-phenyl-4H-1-benzopyran-4-one;Glycitein;74-Dihydroxy-6-methoxyisoflavone;()-Maackiain;Obtusifolin;Physcion;Emodin monomethyl ether;Rheochrysidin;Parienin M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple InChIKey=WUADCCWRTIWANL-UHFFFAOYSA-N;NA;InChIKey=FSUVCZVLSOYPAU-UHFFFAOYNA-N;NA;InChIKey=XKHHKXCBFHUOHM-UHFFFAOYSA-N;NA;NA;NA;NA;InChIKey=WPWWKBNOXTZDQJ-UHFFFAOYSA-N;NA;InChIKey=HUGUGFBIYQBLCS-UHFFFAOYSA-N;InChIKey=KQMVAGISDHMXJJ-UHFFFAOYSA-N;NA;InChIKey=LYISDADPVOHJBJ-UHFFFAOYSA-N;InChIKey=DXYUAIFZCFRPTH-UHFFFAOYSA-N;NA;NA;NA 249.0582 34 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 249.0716_97.4 0 0 0 0 4489032.79 3092076.484 0 284921.5405 3432302.387 0 1998525.293 3438190.761 3263901.247 0 0 1171046.184 1102477.636 0 881117.5047 0 1274359.275 1327634.026 607881.525 0 3558097.063 5550379.787 0 1111128.87 0 1800483.128 0 0 2057762.411 0 0 3153241.329 0 0 0 0 0 0 0 705769.9876 3382561.623 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7748507.913 0 0 0 0 0 0 956490.8017 0 0 0 0 0 0 0 0 0 0 920314.2435 0 0 0 1067877.196 0 0 1359188.199 1131916.222 0 0 0 0 0 0 0 0 982206.7842 0 451218.76 0 0 0 0 6036198.577 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1093503.302 1489638.645 0 2126493.606 0 0 0 0 0 815391.8679 0 0 0 0 0 995668.9573 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2401043.171 1902680.62 2139322.431 0 0 0 0 0 0 0 2208705.032 0 0 1941247.813 1283404.845 0 0 0 575219.9618 0 778503.5604 2135884.345 0 2528738.54 1628214.852 1019173.645 1514986.056 0 0 0 0 C07666 Dapsone;44-Sulfonylbisbenzenamine;Diaphenylsulfone M+H Unique InChIKey=MQJKPEGWNLWLTK-UHFFFAOYSA-N 249.0716 97.4 3 249.0806_27.2 0 0 0 0 2149669.673 2105300.186 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2231066.53 2370999.45 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2286361.749 2068636.574 0 0 0 0 0 0 1377496.144 912858.2939 0 0 0 0 0 0 0 0 0 0 0 0 0 1244796.743 0 2492543.277 0 0 1608662.157 907945.3978 0 0 0 0 0 0 2835963.701 0 0 0 0 0 0 0 4275195.893 4505193.438 0 0 1044602.555 1053455.236 4609557.264 5926586.165 4004599.758 0 0 2846308.566 1639218.115 1442766.899 0 0 1065365.006 0 2237957.393 0 0 0 0 0 0 0 0 0 0 0 0 0 1600301.159 2063526.735 0 3158468.871 0 0 4137763.538 0 0 11012549.59 0 0 0 0 0 0 0 1829873.117 1745604.999 2817861.624 1624994.764 1416255.478 0 0 0 0 0 0 480237.6463 1670710.308 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5248414.539 2088366.488 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2988449.394 911232.9956 1057780.717 0 0 0 0 C03955;C04210;C12189 N6-Acetyl-N6-hydroxy-L-lysine;N6-Acetyl-N6-hydroxylysine;N5-(L-1-Carboxyethyl)-L-ornithine;Ungeremine M+2Na-H;M+2Na-H;M+H-H2O Multiple NA;NA;NA 249.0806 27.2 4;4;4 249.0959_63.6 937955.189 1121463.549 640387.293 796752.9756 2354282.303 2212741.848 0 667868.5494 0 0 707016.7656 1235555.154 877511.6152 870399.0973 0 853000.2652 967542.014 1742107.355 0 1375285.241 870085.4984 1335353.197 1613404.371 651308.2315 2364943.315 2129850.804 0 0 3612258.845 0 825192.076 0 843918.8931 764924.8804 0 690609.0276 1636588.748 0 920199.8871 0 2976019.992 1937630.031 1010965.505 1819419.614 2006789.055 2192268.802 1055064.972 929290.8798 1082417.278 806444.1086 965578.0607 1430562.162 1317911.716 2432282.227 1553025.087 1130111.176 726313.6129 2050644.302 0 0 1237944.34 0 893018.4451 1700204.436 0 818018.2778 1050381.616 1361346.584 0 821091.8754 1306193.503 924218.1083 1343622.188 1221570.003 664667.3101 1092124.141 0 0 903302.9905 0 956095.742 1113767.146 0 3870470.268 0 1661997.591 0 0 934304.771 1457167.562 0 2157792.9 2242352.043 2061756.567 943254.9461 831541.6795 674902.1174 688234.4892 657114.5305 476973.4741 1207122.454 1146653.797 0 0 798672.8089 1351046.239 0 0 0 0 0 0 3603561.994 912642.9187 0 0 0 0 0 0 1224944.601 1316261.411 0 1118995.041 0 909163.8336 1095627.59 0 0 0 0 1099126.628 3707971.255 1325281.282 0 1031170.681 1353475.369 1382108.787 1694714.276 1657753.49 2422828.848 2227945.491 498922.5996 543613.494 586264.5221 526538.4294 574666.6887 580085.0269 964220.6505 990012.01 0 0 1367224.46 2112350.973 1695493.544 1045246.275 1412969.07 1108252.855 3736798.194 0 1115558.565 1346061.349 935372.2034 0 0 1141993.981 3137991.247 964484.4985 1016267.067 1129843.301 1165100.607 0 883620.4704 1687215.35 1483662.587 2050337.386 2094681.885 943092.5934 0 1784740.346 1332922.476 1418612.42 2043388.322 1450789.803 1144271.452 1205970.283 1224171.722 771975.9704 583553.1589 593942.7191 753943.4 C02571 O-Acetylcarnitine;O-Acetyl-L-carnitine M+2Na-H Unique InChIKey=RDHQFKQIGNGIED-UHFFFAOYSA-N 249.0959 63.6 1 249.1075_54 70707577.54 42424763.15 42663291.19 39282614.52 76250827.58 77535809.89 163234585.6 102572408 74586549.78 109384403.4 81401613.83 64863909.59 62668231.38 111060029.5 118621890.5 85139174.52 82063268.97 125247639.9 110260455.9 106379901.5 120344609.8 65893257.34 77182949.51 71925641.25 86799939.9 88174057.55 92927724.7 105409689.9 94917852.07 70337301.36 113177628.7 172615004.8 94547374.61 87913935.58 572179303.2 73854361.18 125955074.7 119353035.3 149639771.5 127412825.3 116556944.8 117276008.6 99613005.95 128300940.6 97599847.22 97932300.75 56238442.98 47847691.54 50089723.41 0 0 0 66481369.81 63109392.4 71470174.06 56345122.62 48129059.5 138856942.4 313034358.3 52752919.23 107337488.7 76889363.93 40165395.9 138690445.4 86174589.64 134539185.2 183843319.1 55908695.89 228428730.5 144942500.9 87009958.86 153342774.5 71687499.35 74164846.83 151395083.5 239249614.2 142117257.6 108228127.2 198599104.9 159803874.9 145668440.9 173757308.1 114390288.8 185194363.3 138543918.5 62879627.86 191292897.7 209727306.3 146385030.5 186232371.5 168087922.1 138173227.2 71937593.63 69087262.68 0 0 0 0 0 0 56301778.69 55128842.7 120780180.4 265042233.6 64181440.26 130693915.3 174133584 214465979.1 121147768.2 30307118.56 95344400.34 119713288.3 149748564.7 112244241.7 96398345.36 192075494.3 132815808 124997176 87015353.98 96733356.88 63741885.51 64301790.22 139309913.7 131008923 104659119.2 150310691.6 117390776.2 252089613 86336608.21 68458876.16 126998224.7 143053973.7 154329246.2 308082220.4 127028972.5 185197330.7 180118389.9 142118980.8 115736240.5 178584054.2 61436062.49 61415196.19 0 0 0 12617909.81 12510244.35 12593806.33 93533221.11 95388938.78 104246097.2 194030537.9 85894016.33 173987296.1 112911759.7 120665737 70363780.01 35202503.02 82649178.68 133980984.2 118075059.2 118627783.5 18685350.73 12627268.39 13809686.94 156580609 97671680.37 96860619.84 96177970.79 123235497.4 113484796.4 76121887.52 102227559.5 155025906.2 74591350.41 324223902.1 135300669.8 94108312.75 153928802.4 128272322.8 124600314.2 115031236.6 149166965.2 372988814.2 214953442.2 90758542.58 94522408.81 12747186.92 12532949.74 12794531.95 22054436.79 C00579;C05539;C05932;C19142 Dihydrolipoamide;Dihydrothioctamide;N-Acetyl-L-2-amino-6-oxopimelate;L-2-Acetamido-6-oxoheptanedioate;L-2-Acetamido-6-oxopimelate;N-Succinyl-L-glutamate 5-semialdehyde;(2S)-2-(3-Carboxypropanoylamino)-5-oxopentanoic acid;Butopyronoxyl M+ACN+H;M+NH4;M+NH4;M+Na Multiple InChIKey=VLYUGYAKYZETRF-UHFFFAOYSA-N;NA;InChIKey=XTOKIEIBKARFSZ-LURJTMIESA-N;NA 249.1075 54 4;4;4;4 249.1476_104.6 871653.8485 1136858.398 0 0 426147.5516 563769.6631 890742.8244 883533.0434 622029.3237 396911.1509 0 665940.4256 660058.9694 688578.5132 691729.5604 757901.9471 1227756.971 0 0 1949151.901 592027.3743 471942.9296 784731.719 947768.2625 356574.622 295427.8467 1220731.72 774128.7447 890396.7329 761306.6899 0 0 1066191.678 1512359.053 1408379.611 596909.1417 0 1023406.522 978116.1722 1911063.589 0 508333.7262 309588.5946 196422.9621 339521.772 666222.2074 548135.4341 341626.2763 121584.9001 187928.4104 330378.2688 0 334645.6638 288916.9765 921450.3934 1305075.319 1206712.098 1280734.784 1002733.112 871352.2682 1232514.625 1454848.557 594944.9015 609766.7268 933709.5973 1350031.974 1537149.522 1223277.704 902524.5355 1263804.382 898705.7241 0 530597.8897 654033.1096 1034277.821 797158.5739 791549.0168 1165517.927 769922.4518 0 1003017.397 1104152.319 0 0 0 780236.7533 1055267.476 0 427853.6844 308684.6112 0 0 145808.9875 252541.4518 259429.8231 53663.36881 409567.0776 662354.304 681934.8848 635184.6949 731752.2253 838165.2543 449047.9497 844245.9329 738347.2189 849685.1593 1339335.755 1531959.96 340768.511 395162.5049 0 904249.5344 0 423708.7137 685057.9643 0 1277172.549 1078536.567 703147.7813 524423.3407 997974.7829 785533.8846 518242.9127 634962.9975 0 1423557.708 784749.1507 0 0 591164.9292 0 504158.0637 1363728.813 879195.132 1691203.281 820022.9679 1287761.267 746195.4226 453243.4796 472787.1589 313946.8717 639167.4644 762818.4043 524455.9178 387230.9844 839070.5602 194598.0782 624056.7827 532194.824 471879.9541 472226.1397 1531451.809 703006.003 1121773.705 909631.6486 0 0 0 0 0 0 1112144.545 613931.7201 879145.492 0 0 0 1040314.049 536902.8017 927165.2271 1199568.488 0 1122384.942 1331084.062 0 0 0 764794.026 0 582560.3618 1190769.955 1049160.972 658918.0113 536876.9697 363444.7497 390386.4613 342170.803 339763.5128 0 678468.8528 573800.7582 C02771;C07609;C09301;C09345;C09378;C09386;C09440;C09488;C09507;C09534;C09537;C09544;C09556;C09562;C09626;C09660;C09687;C13455;C17887;C20400 12-Dihydrosantonin;12-Dihydro-alpha-santonin;Parthenolide;Artabsin;Artemorin;Confertin;Damsin;Eupatolide;Ivalin;Micheliolide;Pseudoivalin;Quadrone;Santamarin;Tamaulipin A;Tomentosin;Canellal;Muzigadial;Dehydrongaione;Illudin M;Abscisic aldehyde;Atractylenolide III;1-Deoxy-11-oxopentalenate M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;InChIKey=BXBCLQRTBGRRDB-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 249.1476 104.6 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 249.1479_26.9 1124383.585 2574368.602 0 0 2108830.532 2375310.042 2527185.767 0 5305464.671 5551422.287 0 1383224.208 5466393.136 4412596.316 0 0 4668808.504 0 0 5302372.465 6332503.29 5467793.346 3686311.237 0 2730513.458 0 4531951.389 4756737.71 3388925.675 0 0 0 3505596.862 0 0 0 96219546.21 1725114.945 3943259.113 0 0 0 0 4160492.54 2184062.951 2141699.606 0 0 0 1890417.353 1491481.522 0 2344677.097 2448308.271 2682606.625 2503415.039 2080082.406 60203737.84 85549861.85 1444406.132 2444048.192 1724732.404 1370238.441 2431552.492 2761733.372 2515126.962 3136299.285 2485656.443 2013573.961 2446558.122 3150557.403 0 2033451.59 1745892.243 1760954.347 3506163.703 3222209.572 3280404.54 3794646.57 0 2253221.546 2260682.231 0 0 0 1743275.861 2512874.322 0 1312212.352 1878328.156 1966174.342 0 1926980.124 2046447.166 3082290.329 1410562.407 2118212.733 0 0 0 561340.2363 1954452.353 9826342.84 11079436.34 0 0 13122947.23 0 10097879.64 4534945.682 0 0 0 10855278.18 0 0 0 7018880.162 14115529.53 11831744.43 217625.5606 0 6650331.334 19292664.18 0 0 8779006.987 0 0 10369358.49 0 0 7877094.454 11016726.17 0 6433083.024 9178063.606 8911024.411 0 10411967.62 611841.3473 0 0 0 1603253.555 0 0 0 1786656.293 2621815.496 0 0 6944188.774 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4641199.355 2930620.192 0 6833767.632 0 8861952.642 19920592.81 0 0 0 10342596.42 0 7133736.672 13930014.49 21050850.7 8331021.058 12425547.09 0 1948402.665 2705632.132 3499909.509 0 0 3751964.56 C02771;C07609;C09301;C09345;C09378;C09386;C09440;C09488;C09507;C09534;C09537;C09544;C09556;C09562;C09626;C09660;C09687;C13455;C17887;C20400 12-Dihydrosantonin;12-Dihydro-alpha-santonin;Parthenolide;Artabsin;Artemorin;Confertin;Damsin;Eupatolide;Ivalin;Micheliolide;Pseudoivalin;Quadrone;Santamarin;Tamaulipin A;Tomentosin;Canellal;Muzigadial;Dehydrongaione;Illudin M;Abscisic aldehyde;Atractylenolide III;1-Deoxy-11-oxopentalenate M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;InChIKey=BXBCLQRTBGRRDB-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 249.1479 26.9 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 249.1571_74.2 2720599.117 10441655.24 0 0 12223399.05 15227622 3515137.141 0 4414872.137 2867514.888 0 5365325.69 0 0 0 6036832.694 0 0 0 4944227.083 3148173.751 3646851.685 4523227.758 0 12153889.17 16072300.05 4415983.241 4362342.596 4641653.18 0 0 0 3096847.855 4565328.977 3775477.447 0 0 0 2643117.233 0 0 0 1162083.639 2014738.591 9924949.597 20970567.37 3238184.818 4305621.749 7401145.213 1967890.81 340909.8501 783342.7046 2795088.702 2513164.309 1439117.195 1571286.757 1408357.599 0 0 750408.8785 1399642.331 796469.6073 0 0 1285607.567 1131547.026 864318.5057 1200224.285 1249557.783 1250763.458 1171693.267 0 1841948.145 1706875.859 871370.4752 1306285.256 1244756.545 1015869.041 919454.1624 60920921.07 1298985.955 1101069.724 0 1392130.661 0 841264.9486 72532332.26 0 0 1517736.859 0 0 3519519.682 2218591.58 687266.024 401912.7441 1652244.211 1231030.943 574311.8591 968413.9955 1027106.53 1329639.529 1239103.515 0 654613.4087 581510.761 1030377.241 684501.4224 1130110.633 1067129.544 52316624.71 762724.2734 73126787.66 907171.8998 0 0 849035.5428 856371.9682 1217338.301 1005786.145 1334412.669 1531331.873 1041351.247 1014780.917 0 1013844.852 955315.0247 77688199.69 0 760111.7515 0 1111854.39 1189634.958 1000252.947 1795462.428 772881.6281 790918.7108 1055827.151 759517.9387 952489.2849 2140050.166 1510746.645 503929.5449 618967.3771 1072849.785 2843989.353 1624262.173 1569261.114 2022016.876 2387899.105 2070443.103 1993722.692 1732644.7 1646253.868 1872498.096 1935151.22 2108852.186 0 2123767.235 1635008.018 2066349.7 1757431.877 1690810.868 2262061.344 0 0 0 2142123.692 2282509.893 0 2152670.542 0 1989903.439 2221875.255 1611860.837 2166057.038 1970653.378 1479339.513 1266486.3 1913221.38 2453873.672 0 1825368.885 95731854.99 2084643.528 1863864.488 2304622.456 1954685.374 2656977.95 2397208.339 2198756.999 C06984;C08834;C14147;C16500 Ethambutol;Polypodine B;Cyromazine;Cyclopropylmelamine;2-Cyclopropylamino-46-diamino-s-triazine;2026-Dihydroxyecdysone M+2Na-H;M+2H;M+2ACN+H;M+2H Multiple InChIKey=AEUTYOVWOVBAKS-UWVGGRQHSA-N;NA;InChIKey=LVQDKIWDGQRHTE-UHFFFAOYSA-N;NA 249.1571 74.2 4;4;4;4 249.1573_251.9 951903.5455 732855.9828 547492.414 930267.472 1047539.493 456520.8753 752584.0807 828267.1154 1085691.989 973693.7054 0 807181.9915 1096122.425 968507.8174 778318.5971 1179863.274 1052508.004 0 0 919800.5499 562175.7996 910326.3477 767561.3248 730380.498 740388.2486 1168891.572 1072953.627 932525.159 1059686.91 904556.1106 0 0 1086913.172 1037574.684 931062.7425 1443561.481 0 0 632079.0545 0 0 320846.9094 682770.9199 595495.4876 411770.1733 550976.0554 569862.713 587058.3507 414182.508 941734.7543 669615.865 294375.0855 1246560.401 383821.3764 611031.0847 908467.0574 391812.4078 0 0 0 963072.3758 727643.6717 0 0 243654.0392 791232.1484 553670.9286 872525.9252 1137810.981 947268.605 690348.7292 0 964115.3084 917043.9593 763709.4572 883563.4075 1101792.224 634048.5037 593708.8101 1163288.792 1039510.152 586837.0142 0 1209804.867 0 582216.9099 1066467.181 0 0 1383407.805 0 0 894832.2539 887065.9761 690993.1489 1044223.557 1023512.224 1086059.157 762006.5969 602027.9284 810705.8265 762169.7383 1082328.703 0 1048703.191 222356.0841 781723.3716 753799.6327 1169099.473 850662.5181 0 457506.4782 0 727131.4692 0 0 586393.0936 713486.8569 581084.0173 908522.1863 1116277.774 1061613.156 779859.1665 972417.0631 0 1270532.53 1121892.357 300316.5393 0 815744.4764 0 143876.5737 938438.3615 938198.2474 694947.6632 1178700.972 949784.69 466770.796 491302.7953 809522.6258 200042.1602 747210.1181 632170.2536 1134465.141 863031.29 1236493.149 786465.2272 573295.6227 1033388.256 1030960.358 848567.3901 905455.0961 1042025.704 640039.1585 500947.5706 561268.7954 942408.7789 0 949405.467 525539.5883 728716.5098 814826.525 537901.8075 614276.2242 0 0 0 1314998.855 495403.447 0 498380.6039 0 867085.6015 997843.1816 537581.006 868373.9791 961155.4483 871894.8549 900131.1195 817848.7455 1219677.014 0 518849.2963 866900.7297 944558.168 486915.5949 730507.4211 896116.5749 699739.0956 742255.5555 821214.4842 C07445 Pindolol M+H Unique InChIKey=JZQKKSLKJUAGIC-UHFFFAOYSA-N 249.1573 251.9 3 249.1698_18.3 517142.2329 1194621.644 1259258.905 0 518719.2611 581398.8074 0 446840.3035 0 0 0 648859.1558 0 0 0 0 0 0 0 0 0 0 0 0 904741.4719 1013210.078 0 18725.77803 0 1044880.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 521964.106 282068.7153 633719.5888 0 975312.0437 92264.23222 0 761841.5323 0 0 0 0 0 0 0 0 0 0 0 0 589252.9015 0 0 0 0 0 0 0 149477.4927 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1317909.794 0 0 0 0 217115.1612 0 2258136.803 0 188539.9551 0 0 236472.1955 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310034.9005 0 0 275278.9861 0 0 258445.7543 233841.2004 0 0 0 502851.8601 0 201512.9471 142716.0879 0 0 253462.2114 0 0 0 0 0 0 188390.0213 387255.4734 0 0 0 0 0 0 0 487169.5909 0 482985.7262 316176.3758 787608.1667 489932.7372 361638.7392 305034.0052 0 0 0 0 0 0 0 705840.5952 0 0 193795.1506 C07539;C09912;C10567 Aminopyrine;4-Dimethylaminoantipyrine;Arenaine;Alchornine M+NH4;M+ACN+H;M+ACN+H Multiple InChIKey=RMMXTBMQSGEXHJ-UHFFFAOYSA-N;InChIKey=JICZMZVYTMAXGX-UHFFFAOYSA-N;NA 249.1698 18.3 4;4;4 249.1849_13.4 1457932.263 2829057.281 808188.586 824364.1772 709336.5355 1104170.639 903548.9521 1225278.099 711902.9792 641117.2793 328547.7223 586629.8846 1287340.938 2467510.348 1921045.417 474135.4679 530967.7176 779645.6436 0 643083.831 512769.2982 602508.8516 773617.9985 412271.9411 739775.8793 886059.656 411933.5004 701909.2074 384209.8894 1667588.872 452934.4618 452212.4419 640355.9831 516954.4735 712184.1664 520744.3453 557216.8056 0 568366.5909 597811.3255 418499.8759 441552.9266 440626.5135 568745.6758 631772.2507 726245.6754 380634.3764 565134.2084 3487094.319 2996918.145 926871.4947 689351.0542 968422.8287 560534.9145 853639.0117 1037068.862 939917.9244 931072.0924 1045851.219 833831.1018 562498.8831 829441.0176 0 1130010.447 743573.5971 774086.5584 615055.4453 547137.3406 527815.3418 646773.4911 732849.1592 0 752486.9689 729613.5045 538547.2841 514245.7916 642988.1378 153545.967 806540.037 560592.7611 439651.5695 793427.3183 493291.582 648817.8194 0 527847.8609 0 251315.3936 0 553573.6293 756437.732 536593.9468 735069.8414 978612.5769 510101.7898 415504.2303 4295911.543 3832875.428 492124.1413 741790.2584 402142.4387 597681.6729 643254.4663 392823.0097 722764.553 711413.1308 752195.0325 892907.6328 522084.3427 841794.9008 0 663993.8304 0 592711.9791 503257.4919 0 530333.4662 592651.8215 522726.0248 468962.5946 914889.0026 627807.308 593399.615 679350.7522 555321.4673 1000887.765 588868.5711 716686.9551 1341553.67 398277.3071 0 571977.6281 613930.0983 712474.2456 503292.5839 579266.7351 813973.6396 514217.4713 0 923921.8471 773944.5445 1380331.568 613695.3162 604829.5764 1749406.525 1505603.82 470554.824 555604.2574 637254.5773 628736.4918 576487.9448 616177.092 552959.1512 610169.9449 427737.8412 0 586239.4325 586204.5175 570761.8832 559835.2505 533886.3367 526034.3825 4394976.83 3540411.17 568837.2423 0 551636.2058 547325.0847 537072.4294 583356.8846 510626.4671 520728.4779 579345.3853 526258.7801 514444.953 523690.5653 533169.304 546547.3431 531820.2704 546383.3602 531599.992 511923.8147 580003.2783 481125.8337 547260.9431 452061.6379 539173.2145 540122.9813 465987.823 1711926.421 1807591.194 C04834;C06976;C09693;C09694 Juvenile hormone II acid;(2E6E)-(10R11S)-1011-Epoxy-3711-trimethyltrideca-26-dienoic acid;(2E6E)-(10R11S)-1011-Epoxy-3711-trimethyltrideca-26-dienoate;(2E6E)-1011-Epoxy-3711-trimethyltridecadienoic acid;Edrophonium;Juvabione;Juvenile hormone III M+H-H2O;M+2ACN+H;M+H-H2O;M+H-H2O Multiple NA;InChIKey=VWLHWLSRQJQWRG-UHFFFAOYSA-O;NA;NA 249.1849 13.4 4;4;4;4 249.1963_10.4 0 127912.7765 152502.8899 212574.5834 159718.7487 171475.6809 232056.4449 180663.1056 0 177674.31 266800.1689 208850.6661 218686.8482 0 257228.7764 258413.4934 215755.4768 0 0 0 0 0 145347.8736 186842.3654 207695.5727 0 212715.4095 300799.4284 262682.7132 161617.395 0 0 0 123390.6166 0 0 153588.9375 0 0 0 0 267342.2811 313641.9524 196250.1443 207035.1938 195504.5405 175364.5789 0 133903.3567 190044.6338 194212.9605 208843.3872 0 192942.5218 237136.0279 203964.9339 213641.4807 0 0 0 187208.4113 0 0 0 140163.2339 0 0 0 0 0 0 0 183034.1128 184650.7869 0 0 233441.1622 0 0 178027.1356 201820.7928 0 0 0 224341.285 306094.5197 0 0 0 178868.3826 0 0 182398.6338 191293.522 205958.2218 183503.4195 168807.5625 172208.1175 181327.1879 171397.4282 143120.892 178674.1666 156714.6673 0 195902.76 0 0 0 0 208937.4438 0 254978.6489 0 208279.7123 214156.6833 0 0 0 0 0 0 174680.9564 0 0 0 184145.2669 184066.7494 448464.16 0 0 0 297084.5127 173206.8803 0 0 0 0 207820.839 0 0 173010.1264 0 203578.9246 0 218255.3725 173958.6144 123976.5462 170964.6191 0 182556.9674 0 204722.784 215601.9681 0 0 295658.598 236094.5021 0 0 165269.9187 0 189926.2445 0 171157.73 0 0 0 173222.9292 285194.1105 0 260900.9678 0 212665.1811 0 196714.6359 260160.8819 165473.3841 163874.3949 220384.9572 215248.6217 0 0 0 0 194115.4048 235013.2365 166041.068 143552.1919 197493.551 167233.9031 170787.0399 C10752;C10772;C10774;C17442;C18158 Aphylline;()-Aphylline;Lupanine;()-Lupanine;Matrine;Isomatrine;17-Oxosparteine M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA 249.1963 10.4 3;3;3;3;3 249.2058_27.1 3396327.766 2168306.804 1233411.444 1797274.386 4704878.693 4638094.773 2243981.207 2135998.992 3846493.949 2686860.362 1663019.83 2232473.769 588726.9065 847518.1959 1463570.411 1095783.071 1863134.537 1790668.717 3564875.618 1237765.949 2022159.097 1824305.431 2579914.751 572013.3484 4265328.656 4517490.504 1015802.21 842730.2661 1908073.109 0 1224852.936 1560027.442 2640908.959 1908667.08 1907292.141 0 1489297.665 3828292.785 2097112.966 2497341.377 1719903.115 1501006.665 1805542.103 1862896.145 3943282.118 4624719.373 4992420.329 1151705.422 1087570.934 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 249.2058 27.1 4 249.2214_13.5 0 0 0 0 0 0 0 0 2022672.982 0 0 0 0 0 0 0 0 0 2163288.133 1806993.294 0 0 2568056.783 1207178.152 0 3582514.148 0 0 2409509.578 0 0 2283397.013 0 2088289.478 0 0 2133881.996 0 2109018.984 0 2196798.838 2259542.602 1852268.129 0 0 0 0 0 2043386.483 389361.668 685102.2156 566923.2401 408086.6647 706841.2565 678186.1099 540944.7861 171930.9667 0 0 0 0 0 308582.1226 0 768332.499 0 914239.1012 704347.8558 597043.9311 0 0 0 643937.4029 607136.0414 0 0 1223150.588 0 635179.6886 677200.1264 438255.5487 0 424551.3256 530966.4431 0 276295.902 0 762411.8574 487739.5975 856843.4826 0 563206.8406 772094.7214 598186.3447 599700.8723 477370.9694 238828.5276 561733.3139 650535.4845 498471.8676 494928.2593 583626.5826 462828.0898 0 657996.1244 0 0 0 963193.8379 942036.7464 0 0 739969.985 0 0 462774.7437 508223.5477 806432.9128 0 792099.8635 0 0 511705.9858 0 0 358984.4328 708546.9562 0 420855.3223 467703.9299 0 0 788623.827 758374.4141 729134.3107 459358.4549 1238676.311 0 515732.5548 0 0 0 645381.5331 521905.7737 446647.1292 1486587.126 568009.1925 696355.0427 329448.7731 581336.0314 723920.8419 759774.9291 0 0 0 598854.6001 540922.0312 465670.9629 0 802470.9698 0 598789.2997 0 593451.3394 0 0 847855.4418 0 689133.7911 337305.6616 0 0 389714.0946 612380.1189 672811.4701 483222.8766 571995.2956 490913.0406 612966.4331 513531.2926 607413.1205 373799.5537 0 541974.4792 695379.7048 647703.4667 601060.92 612396.7914 685115.7325 654575.2916 574381.5389 C00370;C16343 Sterol;Heptadecatrienal;(8Z11Z14Z)-81114-Heptadecatrienal M+H;M+H Multiple NA;InChIKey=NIPNNUONNZABRE-BXPSWRNBSA-N 249.2214 13.5 3;3 249.2431_112.5 0 0 0 0 0 0 0 2122068.933 2014262.775 4809661.424 3737558.669 2196837.691 1181832.373 1591873.12 0 1747292.357 1259125.41 0 0 0 0 0 0 1289174.526 2816377.258 1543844.483 0 0 4182855.171 3962462.918 2246974.139 1840010.156 1632167.88 1888064.722 1510743.168 1211569.65 1429208.122 3155959.719 2372288.762 1328170.072 2713940.823 3892220.714 1984207.518 0 0 0 0 0 0 0 0 0 0 0 2541775.659 1918754.449 1319447.787 1371389.403 0 0 0 0 2475921.21 1575491.892 0 0 0 2810519.052 2931486.204 3244777.921 1129084.499 0 0 0 0 0 1310775.604 0 0 1198991.257 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 249.2431 112.5 4 249.2578_25.5 13743697.24 7273121.205 607991.859 3194314.442 8488654.45 8569333.137 14212817.96 17023920.37 14847645.24 15346376.22 12366247.41 13373428.37 11094658.1 12014667.65 16508864.98 14655464.78 16100266.69 14387852.35 12926705.8 16952212.63 12675974.46 12762880.88 16223328.92 14319890.19 7779655.822 7926020.21 13746752.94 12077861.92 14810487.91 8329686.502 15195879.87 16231601 17532111.82 14432954.95 12489991.94 6348860.265 14134983.65 7212196.648 16400951.97 15410482.09 15362619.42 10560110.2 12549039.91 9808433.81 6921157.3 7542316.276 1508035.396 1815832.187 8551464.582 7400303.28 1322404.28 0 6479444.565 7565102.837 5952664.294 13533180.14 14477708.09 13836885.04 12970442.55 11882888.8 14994099.7 11625166.24 11777642.85 14067567.12 10284516.69 15770612.06 13043530.41 16096462.97 14330610.32 16428191.85 13025165.65 14735957.07 8284093.261 7080279.658 15274017.87 16542006.45 14233068.1 11549091.61 12517356.69 11201850.71 16699771.35 14778399.98 12400837.4 14426310.97 15108248.83 14528375.04 15790795.04 14524899.57 12279858.8 15981288.31 16754988.17 14329845.66 8221426.763 7468614.892 3357230.553 2663703.503 9305142.483 10685446.6 721314.3334 0 6352175.065 7425660.772 13195923.01 13702006.03 16241313.88 15665900.74 13204258.66 12400055.67 12187727.37 16636531.35 9401902.16 12962106.91 12974103.1 11546065.31 12702541.25 12252077.69 15511016.36 12355177.04 13243172.33 14759155.56 7617060.131 7193086.714 14789328.45 14559489.9 15006463.36 12360629.26 13962660.02 14333299.26 14063790.74 15935768.28 16171924.32 15559367.67 12898295.62 13763459.27 15989533.89 12720435.45 14765610.37 15849838.95 14525399.23 12633244.26 6839645.841 6269994.074 0 0 10966588.88 7633468.768 1126684.834 2462392.764 8089619.43 8347687.753 13885581.08 16051354.22 16111340.21 13465925.77 15165537.16 15126770.35 7685676.96 7490409.619 14624075.84 14128558.34 13527125.92 12907620.26 13891450.4 11919923.56 12495172.87 13284076.52 14363971.94 8603063.983 8487499.826 15447032.76 13742820.03 11116051.76 13886244.46 12966000.84 11390174.16 15249809.23 13342830.01 12247133.2 8717500.615 14255695.86 14419699.74 14780330.18 15222040.57 18016938.08 14128018.63 6879903.937 7996191.271 1372559.922 1162827.118 7960904.365 15610019.42 C01530;C20356 Octadecanoic acid;Stearate;Stearic acid;Isooctadecanoic acid;Isostearic acid M+H-2H2O;M+H-2H2O Multiple InChIKey=QIQXTHQIDYTFRH-UHFFFAOYSA-N;NA 249.2578 25.5 2;2 249.494_112.8 0 0 0 0 0 0 0 2632017.251 1445449.682 3644638.75 2939908.923 1514905.881 763837.8581 1255668.917 525087.1912 1009510.854 1496885.398 1670398.823 0 0 0 0 0 739818.731 1942651.65 2928204.269 0 0 3544665.114 2772552.734 1314446.336 882919.5632 1007658.839 1060952.542 1149686.683 1684105.458 997171.8292 2082820.18 1558315.093 1013902.339 1505563.524 2586582.17 1302267.563 4606886.903 0 0 0 0 0 0 0 0 0 0 1130602.799 1526320.342 1048926.93 1935297.119 2526076.646 442072.4489 1358973.795 1091766.476 3517095.488 0 2960903.985 765226.0337 985719.9556 1540602.996 2356611.735 1104980.482 2664559.169 3525292.315 0 0 0 517615.6854 1751549.554 3131805.155 805815.7387 2207002.016 2205451.109 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3963042.034 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 975773.3412 944395.8111 617898.2922 0 0 0 0 0 0 0 0 - - - - - 249.494 112.8 4 249.6496_108.5 0 2629004.367 0 0 0 0 0 431192.2304 857762.7571 1071734.396 3467350.262 775772.803 1640197.935 309989.5661 598943.7389 1514105.935 834450.5089 0 620000.2724 205243.2123 728205.3177 0 0 301389.7205 0 1514956.756 589837.7693 604383.2398 5290520.726 0 590777.0289 334093.4987 788509.7238 537299.9689 654341.051 0 880652.3473 891751.9127 77294.00406 0 678505.8961 0 1297194.871 2054845.601 0 0 0 0 0 0 0 2305915.961 751411.346 567467.3572 1148417.959 304668.3007 281835.5074 488674.5614 1392649.849 125469.2868 507351.0665 209055.5717 610343.7412 313959.8493 386298.813 709699.3018 569729.4206 546547.615 520955.3071 218307.2953 272716.2927 1485681.914 491736.7465 206098.3799 259052.6765 849163.0427 888494.2724 212282.1257 536847.6785 1038326.649 635283.6422 187581.175 902954.3897 4793521.739 897061.729 0 945000.9644 313251.3253 237846.918 3370056.779 180086.0987 822489.6655 0 0 1083351.414 0 0 0 0 0 189974.7078 0 1439256.785 266208.4057 1400383.218 0 277164.2475 663959.3993 1700406.734 7622588.804 550067.8335 809633.6731 808212.8477 370182.0033 1131656.639 579210.4442 442422.8986 0 782022.6147 923847.7248 0 24713.25025 465244.38 326867.6225 1600637.698 0 697395.8673 5475774.22 2558090.561 0 0 727641.1549 0 503313.0092 0 482685.1454 0 333202.0187 1955872.872 699200.1548 0 505654.0926 1667671.622 304432.4097 0 0 0 0 407971.7707 422883.6566 771585.5211 443086.1157 332888.1619 506173.1253 607914.5249 681697.1977 0 0 456204.7179 283701.0317 0 281476.3315 3905865.295 0 0 459306.6599 651060.6941 484990.3026 348685.1061 366267.6118 0 0 448475.5727 0 337380.5062 0 425861.8524 1076237.7 391579.8276 470274.1127 0 423719.7438 864716.1075 466040.1851 614587.2129 345940.2764 364027.1843 0 0 0 498964.5805 - - - - - 249.6496 108.5 4 249.915_17.8 152250.9466 0 104990.6154 148690.6881 0 287088.8977 469862.6168 377595.7079 361513.161 363365.0123 285761.2853 304626.9937 305728.8861 329502.2805 292921.0017 414722.333 252179.4111 333051.3391 280270.3458 260534.9264 312403.9938 281908.5385 329835.2605 298375.757 330092.4262 380430.9917 276367.6305 198269.818 259975.7956 248421.0015 209308.1269 309108.6548 304115.2469 247913.9932 247352.2779 280763.139 233256.4112 247779.595 280837.661 308241.0975 272254.272 282838.1257 219000.3006 196737.593 254098.8923 251442.3752 225899.4052 222452.4375 227401.4768 376578.7404 232315.0424 351390.2207 406747.8672 346592.3322 340516.5425 338196.9871 388678.3725 348515.0561 330984.0055 375028.4552 345737.4619 360770.0782 344399.0311 315562.9146 197045.604 218138.8774 296865.988 361699.7072 390788.7839 390681.2758 317083.3865 243431.7431 308607.4104 325522.7738 242090.1502 208683.1319 187881.2145 236897.6888 232418.9368 220965.7085 200249.1652 234566.3888 244458.0391 209363.8661 210085.7063 204310.0811 227548.9997 254185.2652 223553.1308 253455.7459 205444.3369 194044.8627 235003.6488 226293.2326 212601.3059 224748.3681 285210.8433 378994.4697 330079.3262 359783.9811 389172.4035 416719.9921 339090.6702 321438.8485 290620.3091 314415.5278 331729.2634 332921.5632 284330.3653 256423.4799 256408.6966 255468.3545 234256.9877 279001.3315 213355.426 239836.6936 237063.8735 270229.733 206291.6121 304235.6657 303695.1136 354731.9723 284537.3305 272088.5637 227375.0718 262433.185 254029.239 225415.9722 170566.968 373607.5885 215255.3926 207728.1566 205013.1839 206753.7488 228398.0072 230599.7446 178212.4699 195928.5665 203755.9664 245384.9048 282155.9447 277510.1534 227463.7712 242072.1754 267138.752 266424.6425 420080.9369 270032.2358 268025.8987 281436.1659 264578.7555 274557.0929 262118.0462 275896.4766 267978.8387 253481.5266 225681.6579 254334.8944 252447.6271 268479.4595 241685.2949 250515.734 241801.1192 225382.9691 257097.6394 245261.6501 233897.2747 254498.5901 272671.6513 286020.2537 248470.8564 235827.5451 253948.678 266621.6047 249025.0282 257582.6412 217331.5551 251403.991 526531.817 265096.4152 240079.3732 242992.2234 252485.9648 291391.379 258464.2043 287237.5248 281858.2857 267611.4869 275846.1711 274364.5933 278801.213 - - - - - 249.915 17.8 4 249.9363_68 1435243.446 2948643.254 1750515.866 1360683.758 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1055002.117 476017.5881 841158.6616 1221734.447 2835192.094 910431.6554 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 618441.7282 603299.5704 1698232.512 978792.6915 1641649.65 583627.7396 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1882587.466 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 583396.7092 844858.0667 1953467.439 1051662.475 988493.3504 840244.8971 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1133843.018 1222102.215 1447017.698 977264.2759 - - - - - 249.9363 68 4 249.9532_112.7 0 0 0 0 0 0 0 0 0 1711827.669 1914336.329 0 1825606.264 0 1067349.742 0 1397104.457 0 0 1022462.773 0 1545222.225 0 951988.1164 0 0 1183854.446 1262578.229 1230672.109 0 0 0 672123.8062 1273246.573 1289800.169 0 1325895.027 1690299.339 907175.7729 447944.6307 1020478.06 1555579.115 518696.1519 1358967.776 1489919.932 1923054.992 0 1535136.754 0 0 0 0 475985.034 391196.7618 0 0 911247.5663 1201574.055 1443874.762 1379228.759 305827.0971 837413.6035 0 1277794.348 1556193.796 986476.1224 869850.6378 1013338.527 0 1181278.016 920525.3691 1212904.441 315013.9042 526792.8031 1179461.272 2414960.278 1327030.428 639214.3508 977179.8902 0 946233.9159 0 1864622.64 1962234.95 1385043.259 2332202.128 985173.6766 1458916.673 1337393.842 2631806.419 1057642.994 1757902.713 1935598.594 1693666.189 0 0 0 0 0 0 436874.4479 318971.0775 1723602.614 0 1682712.29 705672.6851 961565.2666 1404713.866 1672024.766 743907.5188 1283905.544 1023404.953 2107942.169 1466842.033 642956.0441 1127047.418 1118707.075 674202.1067 1280414.676 1138536.898 350701.1922 239792.8295 1582434.043 1192337.195 2206165.554 1979763.847 1199237.535 1499489.879 2467433.879 0 2385407.448 1382786.165 2276943.652 919959.8188 1728525.009 773694.869 1231401.489 783159.2296 1551752.787 0 708119.6505 753941.3243 0 0 0 0 0 0 341742.0704 383320.4752 1523800.151 0 583767.4631 463896.0385 1232598.88 1779609.511 952419.9027 1194720.171 1012292.53 1552235.343 2018688.353 2357472.516 1598584.668 1190985.452 0 1653003.708 1177342.296 399062.3026 315303.9247 2203030.075 1862528.908 1502512.297 645382.7869 1085511.907 2038098.154 2101058.573 1348852.139 1545557.375 2850866.629 1537624.309 1321652.38 1359812.711 787574.9658 603950.791 1500351.474 920592.9047 854429.5751 1043602.073 313125.4464 0 0 C07460;C12284 Chloraminophenamide;4-Amino-6-chloro-13-benzenedisulfonamide;Saccharin sodium anhydrous M+H-2H2O;M+2Na-H Multiple NA;NA 249.9532 112.7 4;4 249.9574_293.1 616548.012 0 0 0 0 0 0 0 0 0 330774.1324 0 0 0 0 0 533287.4536 0 0 490722.0775 0 0 0 535507.3439 0 0 430689.0989 464951.9577 0 0 0 0 479324.5993 0 365722.0952 0 0 815485.2686 756136.7562 653337.9735 456104.5466 425746.6535 0 0 340640.7794 0 303710.2248 439787.8425 0 449176.8004 0 554939.0377 597730.0722 0 0 326857.8076 730479.8815 568136.7577 0 440044.9318 460377.8108 1115171.843 0 0 0 706479.5272 485793.0041 0 0 763128.8217 301063.5533 0 199405.9992 474401.0549 0 0 451867.0469 309339.3155 441808.6518 0 551333.532 0 419882.8717 235443.149 0 138506.7551 606713.0527 256818.0433 683918.3572 0 456970.4872 0 0 0 0 315801.6613 401249.1275 303370.3235 528571.569 0 303346.5326 282605.9486 0 0 0 488198.6317 0 0 0 0 0 771256.4942 390752.0575 597764.8598 0 0 0 0 731014.0807 0 359038.3437 226671.3403 0 0 0 0 0 0 0 0 0 0 395881.5964 0 0 0 0 585239.6204 0 0 0 0 373418.7818 0 0 0 865591.7466 0 387424.5455 651976.2274 0 0 348797.2578 0 0 0 0 0 0 0 0 306063.551 0 0 0 0 0 538857.0852 423717.4257 0 0 0 517983.9298 0 0 0 0 282874.3224 600072.3282 0 0 0 0 0 0 522095.8712 0 600839.7139 447774.105 0 0 - - - - - 249.9574 293.1 4 249.9697_291.6 0 0 0 0 0 1000703.533 2330561.51 2414798.866 2025514.191 2566297.362 2461364.164 2687588.27 2664302.019 2198664.277 2726425.015 1971489.412 2542334.689 2270407.092 1752087.715 3490350.292 3012242.395 2930086.954 3439991.934 3642898.753 2330222.329 1545294.728 3511779.363 2595272.65 2663779.115 2550383.58 3063316.524 3194721.889 2789074.517 2216955.095 3367596.252 3151567.796 2152634.629 3278802.402 3814415.007 3854530.607 3927411.506 2396789.036 1465905.66 2676621.151 2159953.894 2260082.032 375017.8068 0 0 953198.3854 573858.4512 463986.9284 2668334.934 3599093.473 3084920.648 2382878.752 3303774.295 3633942.542 3521764.62 3899665.869 4305178.017 3838457.374 2832939.907 3075995.364 3459069.127 3826011.827 3372876.206 3100935.32 3254073.36 2763122.085 3208561.111 2890811.784 3273575.355 3127700.466 2965642.358 2514657.49 2362011.639 2734057.952 2684859.089 1546716.308 2669231.47 2724875.182 2129348.426 2648813.175 2513766.719 2475863.772 2577186.907 3059561.796 3282578.324 2705588.812 3077251.777 2652252.459 2100703.464 1953714.081 873219.7281 610657.0609 1020241.503 1424447.11 494415.0943 498059.6651 2617669.505 3455471.255 1890777.612 3195016.634 2874238.053 3067613.844 2823009.632 3180184.561 3201118.176 2453884.138 2629187.273 2941557.114 2079810.594 2685030.512 3242727.802 3508529.376 3193281.628 2933426.95 2937354.122 3038663.191 3848183.291 3822589.1 3276421.652 3140268.418 2582937.195 2201550.359 3628571.844 2268920.263 1302031.561 2238380.141 2497987.173 2567105.216 2324649.318 2877844.492 2396857.324 3308105.098 3316273.606 3132643.292 2541886.414 3054147.744 2253658.57 2047961.485 974750.2052 748322.4529 839990.9077 946390.9744 760432.2721 0 2265419.572 3135128.312 2208806.297 3803380.452 3558540.099 3879119.924 2496778.177 2860638.66 2871358.365 2090475.24 2856584.785 2677164.119 0 2856821.189 1969135.185 2091515.322 1070369.596 2396388.419 1745235.538 3723055.795 3952923.088 1522130.458 1465172.407 2921848.149 3857423.971 2521758.853 2665595.182 2482830.333 2926786.742 3388162.73 3215441.94 2868318.677 3018707.669 2755583.158 2517617.225 2386901.565 2430948.977 2450838.093 2437233.107 1074648.607 388953.39 522676.6095 2242205.453 - - - - - 249.9697 291.6 4 249.9831_71.3 7341357.664 10603896.92 7543807.322 7618828.659 1596132.498 1599032.096 0 0 0 0 206036.3193 350880.2285 464322.0113 0 394112.0695 0 360069.0708 0 406180.5469 0 0 323428.9077 304892.9612 605804.1934 1317379.23 1366940.632 0 368694.0156 0 0 0 0 325114.7292 263572.1353 501077.9025 0 1006492.282 462520.4617 0 184544.5424 0 999609.2618 432762.2755 0 1398488.104 1403713.746 7285374.719 7323780.813 10083406.96 8920356.233 5737752.126 5720704.396 0 0 0 0 0 0 0 0 0 0 374597.2371 0 0 0 0 0 0 0 0 0 32916.79461 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 746541.5627 612753.138 5243031.268 5378367.966 8183839.652 7817030.412 6681504.9 6107566.741 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346439.6471 0 0 0 265674.9844 0 0 0 0 0 0 0 0 0 0 0 552948.7987 582827.8889 5505042.033 5533925.139 7940207.466 7480210.798 6578583.498 6262533.947 0 0 132004.2262 0 314921.3998 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257208.6992 0 0 361242.4664 0 0 0 270408.6388 0 0 0 0 0 0 685093.7053 713263.3736 6397201.063 6075666.352 7813833.405 7811376.243 C00102;C10981 26-Dichloroindophenol;26-Dichlorophenolindophenol;DCIP;Vinclozolin M+H-H2O;M+H-2H2O Multiple NA;NA 249.9831 71.3 4;4 250.0023_79 867084.6023 0 0 103484.7484 2135511.648 2177065.941 1136433.192 1756957.119 2066324.179 2994516.746 3107220.386 3013226.57 3025351.767 2179643.37 1821395.307 3898385.565 2424312.452 1125119.459 2395904.793 1834002.493 2261315.771 3670567.428 1477807.389 2256077.473 2570923.367 2850071.569 2349250.656 2156957.832 3448174.944 2498840.607 2732497.617 2003223.76 2572395.616 3141248.694 2844832.965 1766887.238 2390688.501 3596943.039 2055150.427 2409633.664 3299459.112 3529296.282 3239597.52 3430451.409 2299436.546 2251326.97 173851.3615 280085.2949 0 477581.995 466161.358 390588.0819 1052165.23 1114997.374 2347136.141 1936335.56 2182649.143 2069998.985 2177250.909 3421777.233 2075182.749 2687295.86 3765030.934 3041115.925 2587082.967 1873549.918 1935860.519 2816052.928 2413006.947 3150076.795 2287287.738 2514955.645 1118191.978 1184072.405 2709996.826 3134637.749 2516950.017 2042276.21 2206964.85 2676568.342 2766058.127 2479719.198 2717727.774 4518519.175 2615292.009 4902774.362 2538781.879 2725808.69 2259200.965 3047602.545 1909046.536 2506788.541 2039196.658 1962324.936 453227.0026 475998.3232 433168.2286 486903.3586 561343.0939 607931.9354 1083223.736 1028042.895 2732049.202 2044986.288 3300617.145 2171329.377 2674560.982 2614774.273 2530150.721 1696237.46 3473841.162 1852603.153 2915795.553 2600768.972 2153578.001 2418815.639 2169868.619 2572316.454 2523345.483 2660136.157 1003057.867 968176.4971 2797560.726 2723404.186 3732364.119 2532959.947 2683200.07 2684959.5 4526305.747 3935241.597 2785446.574 2589659.173 3383727.252 2112252.303 4279786.628 2160285.767 2346022.715 2501662.968 2951935.164 2357488.483 1572085.178 1753968.701 548941.795 565043.0672 0 2857705.969 1015118.649 950109.8006 1267670.424 1253699.052 2340086.373 1600714.341 1731445.232 1568914.367 2543159.334 2720686.053 2406269.147 2819950.675 2169412.431 2792899.665 2962215.897 3909275.514 2416642.748 2426941.626 1662659.916 2473769.25 2215731.311 1204070.477 1198652.994 2861300.879 2851423.94 2884002.291 1555771.294 2536463.95 3418240.315 3946438.599 2700623.431 2256906.793 5049907.463 2441708.545 2833124.114 2506181.623 2745012.583 2637479.446 3365126.528 1867965.308 1870330.012 904167.7089 870890.7894 703803.8076 1681237.643 C03347 35-Dichloro-L-tyrosine M+H Unique NA 250.0023 79 3 250.0323_96.3 3086795.408 0 0 0 7084270.634 6381906.848 10350315.98 11335297.09 10137230.17 10441231.74 11050269.99 6440444.433 4695367.286 11200666.53 12300578.62 9855498.399 9983556.205 11697928.16 11479084.27 12439881.15 11314191.29 11598399.04 10116060.11 12750420.82 7493063.664 6224747.119 9706387.748 11115907.23 12474685.07 11295441.13 11358489.06 13402532.87 7695071.819 11590773.65 11475732.46 6683696.084 8695884.721 9989712.665 11454147.27 11764809.23 11513960.23 9949116.009 13961318.22 13367091.85 6474337.094 7499890.718 363841.4747 356133.5347 0 0 1387009.387 1548108.506 12703004.36 13664622.98 11129938.13 10693428.96 10430192.71 9581022.659 10610317.59 9250709.482 9374917.683 10543684.61 13413302.27 9735407.569 10223755.94 7800511.677 7790031.313 10518445.37 7649937.597 7787545.362 9572230.62 11124401.74 12268313.82 12084436.28 9775869.191 13539976.88 10886809.14 8558958.481 9595185.413 9179074.817 7993461.402 10114228.44 10796542.41 9460924.514 11891599.17 4250756.068 9697517.99 10786586.51 12091209.59 13716585.04 11707989.68 12598834.55 12555712.47 11756855.23 3852121.586 4320078.361 0 745681.6128 2014855.718 1996451.166 8942825.106 8931224.434 10371133.77 7489190.621 6311534.389 10341322.46 8310967.328 12364736.93 13722395.08 5716689.68 8418212.249 9074928.709 13196534.89 12047562.1 8885858.881 10784978.21 9761838.428 12474290.91 11471699.2 10737822.69 8690303.411 8783691.591 10211652.92 9367866.798 8845902.012 12358152.95 9700534.245 13360698.94 13209671.35 8820144.018 14945921.06 9338734.914 12021142.69 9811856.716 12393415.87 11612529.63 12627245.94 12035819.79 15475652.06 14720940.74 9536781.584 9833886.912 2039068.225 2446490.401 1016512.63 2707295.575 2916704.533 2923904.313 8092463.457 8095009.601 12790252.24 7159321.182 8436804.875 8205015.31 11445173.17 11519581 11116101.53 9037230.901 8335853.754 8988539.401 14426584.68 14978732.69 10996321.06 10047101.35 8939258.957 9258442.444 11952278.2 7826421.296 7923923.796 14128744.19 12986188.07 10077486.95 8094642.794 10381301.93 12037613.26 16324197.88 11912359.76 9436366.844 13711375.17 11332356.41 9435881.026 10998965.44 11632705.66 12513489.59 14848719.01 9696515.165 10197644.24 3006847.187 3097962.209 2628383.914 5779976.803 C01163;C01278;C02080;C02167;C02514;C03666;C04480;C04484;C04553;C05375;C05655;C06047;C06048 3-Carboxy-ciscis-muconate;beta-Carboxy-ciscis-muconate;ciscis-Butadiene-124-tricarboxylate;2-Carboxy-25-dihydro-5-oxofuran-2-acetate;5-Carboxy-25-dihydro-2-oxofuran-5-acetate;4-Carboxymuconolactone;gamma-Carboxymuconolactone;Stipitatonate;Maleylpyruvate;Maleylpyruvic acid;3-Maleylpyruvate;3-Fumarylpyruvate;2-Carboxy-ciscis-muconate;3-Carboxy-2-hydroxymuconate semialdehyde;4-Carboxy-2-hydroxymuconate semialdehyde;4-Carboxy-2-hydroxy-ciscis-muconate 6-semialdehyde;3-Carboxy-25-dihydro-5-oxofuran-2-acetate;4-Carboxy-25-dihydro-2-oxofuran-5-acetate;2-Hydroxy-2-hydropyrone-46-dicarboxylate;5-(2-Carboxyethyl)-46-dihydroxypicolinate;5-(beta-Carboxyethyl)-46-dihydroxypicolinate;Stizolobate;Stizolobic acid;Stizolobinate;Stizolobinic acid M+ACN+Na;M+ACN+Na;M+ACN+H;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+Na;M+Na;M+Na Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=PAKGMMKOUIXEKV-UHFFFAOYSA-N;NA;NA 250.0323 96.3 4;4;4;4;4;4;4;4;4;4;4;4;4 250.0463_110.9 0 0 0 0 0 484938.374 0 0 0 1395653.756 939339.9241 1233352.84 575687.7098 0 0 0 1822465.962 0 0 392490.0407 1647038.685 1071858.103 0 0 4355894.839 1656164.513 2380626.844 1567177.891 1109823.728 0 0 0 611213.2982 0 1431571.287 2558987.129 2655829.362 763048.4448 1014309.262 0 0 1014064.831 2084590.498 1252065.53 1629403.324 2024686.365 0 0 0 0 0 0 0 0 0 0 5494064.655 0 0 1141495.728 0 0 0 0 0 0 0 1091169.159 673300.7094 1386172.104 984160.8244 0 0 0 724234.7206 1618786.848 0 653708.4925 1049455.43 0 1072489.816 0 1542951.841 2098198.193 0 2635462.813 952891.1651 1100908.769 961231.4454 2775666.54 1044007.175 1095432.435 1792117.942 1343529.293 0 0 0 0 0 0 505317.2747 0 1867369.353 0 1619331.62 859856.795 609565.1582 0 1100764.528 1488824.635 0 988936.7438 1988486.864 1747080.912 998828.9714 1081433.081 0 1274148.282 1291263.003 1264869.048 0 521917.0655 1524133.94 0 1493988.185 5351048.86 1127597.89 1168864.579 3705684.202 2756065.717 2099455.006 1283872.882 2176470.926 0 3108798.772 1110799.252 1216923.424 1368996.069 1781072.256 0 1401373.835 1282213.965 461650.6868 0 0 0 0 0 0 0 1802576.804 215941.3227 334841.9939 0 1747454.136 1587525.302 532257.2777 1542468.256 1232232.112 2133350.865 0 3528939.412 1756994.742 1934394.615 983510.1935 2311651.691 0 0 0 1545763.665 2210237.323 1699747.758 359892.2018 2282229.071 3973771.706 3458917.674 2299542.669 1273176.012 1153795.488 2150342.47 4140774.765 2092691.531 734264.7232 2624051.251 1652526.042 1370665.204 1370254.559 0 0 0 0 C18462;C19036 Fludioxonil;Thionazin M_[+2];M_[+2] Multiple NA;NA 250.0463 110.9 2;2 250.0715_47.8 0 0 0 0 0 1741059.015 3330148.582 2491014.249 401390.0291 7240937.06 1758815.235 0 4215432.956 15716415.19 2241564.167 3168907.94 2044182.755 0 3388942.875 0 4479476.277 3663613.129 487903.646 9820300.334 0 0 0 6477889.577 3856357.571 5857201.355 0 7785188.268 1819384.184 12627743.16 6534294.551 0 0 0 0 5547711.488 0 3216172.973 14202113.82 3729136.046 0 0 0 0 0 0 0 0 3879469.18 0 19139260.21 16777941.68 1700193.493 1750927.882 5400522.932 5157840.165 0 2955682.922 0 2798485.797 3294435.268 0 0 1445548.973 0 2570597.127 1648240.549 11229009.11 963337.6399 769375.7352 907015.6076 2139368.33 5471291.523 7532307.486 2403765.962 3592545.538 1696793.479 4711924 3949688.446 2066119.27 4276535.072 4839919.159 0 8213739.505 1166980.947 1970434.919 2846188.723 4066881.538 1932535.467 0 0 0 0 0 0 0 528073.1249 418799.4298 1581639.042 5492651.624 1330607.347 870211.6277 0 6570966.801 0 1265119.33 3449138.893 0 0 8881300.72 8529758.261 0 0 4861225.53 6241234.996 3164978.069 213684.0903 271500.0876 13010339.86 3385751.307 3003017.36 1984723.918 4410048.491 2584633.736 6497102.083 2160726.03 8630537.755 0 1727647.626 3762445.724 20158123.97 6648871.174 5789012.808 1556286.446 7638652.191 1068897.566 0 216600.0529 0 0 0 0 0 0 1799005.979 1875036.687 18302981.48 3289640.007 2240412.3 9450012.186 0 6615507.173 0 0 0 0 8373072.267 3588226.812 0 0 0 3276073.314 1210207.488 0 1130946.762 6419595.667 0 0 1473199.402 3378617.029 2688560.779 3817864.417 0 0 0 1564391.673 0 0 0 0 0 1138749.98 1379881.001 0 0 0 0 C10134 Buchananine M+H-2H2O Unique NA 250.0715 47.8 4 250.0934_14 337944.1576 300231.6113 0 320176.2017 0 293139.8585 273771.2169 1138048.595 289082.4118 486623.2951 2576668.033 295799.8643 268759.6637 0 282406.4595 1051509.286 258511.8973 275471.6627 2710937.01 288410.1611 15860594.45 1845178.392 267404.1222 277731.6967 264999.1034 261095.2874 255338.725 7762499.102 258103.2796 244689.3906 246199.0949 0 269985.916 0 268651.7897 271243.2935 238527.5359 8220173.342 252271.1655 0 250046.2471 210870.4182 0 0 241703.1024 248095.6028 0 215034.0098 221315.4437 123917.445 0 0 109370.242 0 0 0 772952.3055 645892.6321 145400.6143 121623.9642 117989.5705 1131859.271 120738.9553 0 8080622.255 145591.2563 151909.4013 1821718.476 123391.5749 134626.1327 1172891.588 0 144409.5327 150335.4816 404327.7338 1486378.903 153629.9933 103158.9721 5129279.565 14486912.83 762423.9896 2112092.215 150510.0763 10023169.4 0 146396.5101 137758.2457 143444.1269 787539.6268 2087292.389 2232154.301 2248693.937 141891.0687 531239.4511 0 0 112097.9629 0 0 0 0 260765.5807 0 0 0 0 0 0 2283025.572 0 0 0 0 0 0 6048476.083 0 0 0 0 0 891966.1823 7984151.978 3458438.204 1136564.623 14773973.75 0 1369413.559 8008665.283 0 0 0 0 0 0 0 0 2983325.58 0 2148952.579 1339921.747 595951.262 0 7684.726072 0 0 0 0 0 0 0 2997177.991 0 0 2167070.071 0 0 0 0 0 0 7164422.426 0 0 0 4032049.165 1871250.638 1520854.281 0 0 0 0 0 3616480.175 3594461.456 5070660.765 0 2931707.203 0 0 14650531.95 0 0 0 0 0 0 0 0 0 0 C01136 S-Acetyldihydrolipoamide;6-S-Acetyldihydrolipoamide M+H Unique InChIKey=ARGXEXVCHMNAQU-UHFFFAOYSA-N 250.0934 14 3 250.0994_59.3 21894199.44 7180166.051 9479076.894 9002647.816 37681561.71 36687030.18 15103331.35 16178338.5 18818643.61 19551347.97 19606104.93 15494061.1 17400032.95 21831464.17 16277173.45 20257492.01 19401052.67 17889668.36 17013906.28 17200976.29 20431460.7 24944762.7 22356226.47 19416402.08 34940832.09 35759350.61 16757083.24 18309325.16 20487357.76 19316808.67 19534592.13 19881355.12 19912362.46 19850026.08 20015627.88 20310080.72 22372525.17 22879712.75 17736262 20081570.1 20753304.24 26272994.25 23722605.36 21995751.59 34919846.66 34458985.14 8330282.496 8560808.426 6003163.028 1445047.154 20073397.31 20998651.53 28959191.25 28498649.71 16831242.68 14047559.12 14890989.85 15085723.63 17393736.5 15419017.57 16149196.82 18388279.48 23270287.29 23664593.05 21326021.28 17950015.94 13875171.18 20795376.87 15103179.77 15460390.86 19484140.87 21151715.4 27386654.39 28898371.57 17670990.54 21640203.6 20050754.34 17250601.1 18101421.35 14904019.81 16441814.24 20903458.86 22336753.65 19935616.11 21647892.72 17228929.23 16279496.39 17888468.31 22907422.89 27533040.35 24309530.37 23713527.69 42306978.43 41877361.25 19350128.21 20640121.21 1079844.375 1901520.436 9856974.391 9537897.482 24279020.51 24065280.98 16051032.7 15883620.89 18616735.65 19685166.02 17624018.16 21177276.47 19872727.14 10184150.68 20112727.2 15690034.16 25609616.36 19257313.96 16583928.63 20300990.64 17965930.92 19800310.97 19748708.86 17710918.35 22971824.81 23205189.54 21684643.46 21695796.71 18430983.62 20943599.47 18448529.37 23900999.47 23865410.5 27593041.36 25188205.28 20416500.72 24061121.22 22560019.08 27016590.72 20825099.29 20272969.07 25879586.41 25349432.05 34865520.17 34525600.81 37755077.38 9085026.61 9123741.947 2122264.816 3971739.061 5258619.59 5082952.853 19733551.94 19306319.01 22362231.74 16748369.54 16784633.38 17688045.06 23016994.53 22646792.84 23676745.31 23128906.04 16637074.39 17322496.98 27700529.89 27441300.9 21729665.82 20038832.68 17568099.87 24851931.28 22395008.7 19636561.97 19684604.46 27596779.12 27349215.66 25593192.53 19556019.51 20396742.17 28053636.5 30698050.6 27873126.07 22105238.33 19684478.07 24606139.97 24333218.53 24079156.34 22682947.21 21995587.28 25597782.11 26669538.09 26267618.03 5250137.404 5990881.135 3952803.175 14416223.56 C10958;C18934 Prinomide;Metsulfovax M+H-H2O;M+NH4 Multiple NA;NA 250.0994 59.3 4;4 250.1044_42.4 1662246.415 21527438 1855572.687 1624757.828 11141385.87 10094618.84 8416566.531 9117784.446 1335531.817 4127925.9 7956548.911 9372364.099 8638763.257 4834097.096 6165344.806 8063343.57 11199141.6 7269556.571 9478283.296 3023961.76 8702247.312 12645202.92 4538193.299 3596203.267 4514495.383 3916957.705 5349725.853 9650063.553 4621814.538 3077616.463 2312578.738 2889747.79 8229888.408 2834676.164 6596671.257 2024120.462 6478017.111 3148905.778 2649932.441 2151555.159 1746569.974 3775904.992 5139243.159 1326463.279 3128511.999 3639607.852 0 0 11178176.33 20023749.98 0 0 4460986.827 3630829.288 3788389.005 7214036.122 5384703.952 5498083.223 10780528.35 5863730.381 8316779.587 3833859.369 4264937.908 4567990.343 1652420.478 3280387.434 5504885.082 4887713.083 11929395.05 4606900.377 927418.0654 5275968.066 2015261.566 2225577.093 5872234.024 6080570.378 2395406.842 6003511.815 9383743.413 6637299.802 3257677.302 4036515.026 3512524.497 6523982.232 3043293.21 14132977.16 8368166.376 6216880.217 3630384.725 5347988.254 3864718.76 3553928.405 2381805.76 1837396.995 0 0 9220613.744 16298098.33 0 0 1613531.315 1333545.962 5682241.294 9828203.611 7177630.488 4433709.2 5671841.408 7236481.819 3896813.499 5600100.089 16347024.44 3018129.827 4750016.664 5302025.927 2776057.528 6481886.282 3481878.191 4314552.606 1112399.213 1844754.521 1037323.282 1313766.639 4481665.768 6149828.13 4492910.163 4593335.582 3599637.751 9132382.291 9102762.344 5588452.531 4531314.349 4578930.269 10119488.01 12232376.33 8784938.806 6569448.665 5825655.803 4256083.85 4242660.054 5837341.917 978486.1762 1509959.202 0 0 1361516.572 15404419 0 0 3167756.013 3218098.207 5889171.827 9227707.704 4233316.874 6236468.666 2514308.926 3676560.301 0 2474996.783 6638893.792 7039438.792 5120407.307 3651005.647 0 0 0 6073324.476 3010214.543 2844542.364 3462095.498 4324334.233 5373122.498 0 3163644.283 6163988.265 2167316.143 11345973.29 5270599.827 1758167.613 7830695.437 4586163.433 4009017.672 4617148.555 4760123.231 15457594.63 8382745.07 3233729.895 3090866.102 0 0 6534933.131 0 C20155 8-Oxoguanine M+2ACN+H Unique InChIKey=CLGFIVUFZRGQRP-UHFFFAOYSA-N 250.1044 42.4 4 250.1104_41.1 0 0 0 0 13159253.42 7580649.135 12651585.92 8345530.211 5864694.697 7989512.335 6396333.307 7279000.951 0 8734551.727 10218520.87 8052071.184 6429686.298 9749368.083 9008897.371 8588440.01 10021424.55 7555945.849 6515333.34 6033694.068 7852388.61 6913653.475 8125695.327 8128305.922 7515011.676 11183995.24 9511794.265 13608224.02 7735033.821 7405552.015 42343235.6 13466806.01 9672556.348 9144296.465 11540391.09 10089352.02 9691460.342 8528627.845 10712988.51 9887105.594 8090010.281 7971495.966 0 0 0 0 0 0 5036803.638 4335258.127 4771704.025 3690385.628 3109790.331 11012997.32 27955943.51 3389606.725 8519412.788 5462193.862 1961823.631 11550759.24 6222661.828 10888600.59 15749064.95 3943941.513 17706346.76 11686311.31 7863980.825 12055708.46 5368602.274 5316085.869 12337488.42 20267989.13 11732539.07 8461356.841 17204118.71 12765070.27 12626705.86 15005724.94 8940595.684 15144041.47 11346267.92 3865067.769 16979736.04 17326646.58 12215724.19 15637698.45 13673185.23 11467429.17 5414439.874 5209257.975 0 0 0 0 0 0 3716812.912 3549894.947 9728158.322 23044277.68 2741633.305 10522618.07 14933877.6 19129802.32 9618347.865 4620668.762 6875318.828 9662750.808 12260622.09 8858951.944 7078876.148 14940270.03 10877216.87 8813007.205 6036935.939 6976794.348 4502340.28 4559180.383 11125234.55 10159498.04 7509909.114 11713433.21 9137121.787 22725891.03 4912471.059 4191521.687 9555385.945 11982547.81 10911725.81 28986826.43 8593552.114 15896539.34 15308747 11558030.54 8884097.686 14740340.75 4652473.941 4366267.483 0 0 0 0 0 0 6719039.141 6964546.331 7187295.147 15743122.71 6302175.949 13776396.12 7973897.747 9354185.084 3909223.02 0 5665770.598 10824539.61 9214255.275 8702723.54 0 0 0 11912849.16 6525411.796 7684165.706 7361607.719 8710174.959 8343552.893 4778256.686 7538832.708 11228464.27 4689816.422 26490230.57 10305310.75 6628449.533 18699643.44 9596332.597 9482364.45 8262539.443 11305785.71 30718094.67 17579817.53 7055755.43 7396677.72 0 0 0 0 C11690 Epibatidine M+ACN+H Unique NA 250.1104 41.1 4 250.1444_34.1 0 10755376.34 0 0 0 1229357.226 1223177.826 1883634.587 2682986.434 1667286.512 1361433.344 0 3358422.407 0 2136166.591 0 2392116.375 1774499.695 2107015.561 1666346.372 0 0 1701492.605 1481155.003 0 1061420.583 1318301.376 2758020.918 2997874.281 0 3062543.167 1519137.582 1701100.601 972760.7475 0 0 746515.6975 1916319.105 2346619.69 595473.1804 0 2930663.942 0 0 1614713.161 0 0 0 0 0 0 0 1989003.206 0 3301172.099 1867144.763 2482560.619 5028691.855 7510340.299 0 2886107.045 2158658.145 1034380.934 2751239.981 2485271.26 1986664.633 1164820.781 1281074.61 1029530.533 1436967.699 0 0 0 0 0 0 6857490.068 3590360.424 2613307.901 0 822741.5273 2858844.087 2076004.227 2104187.524 1608932.704 5742172.965 0 1598984.183 0 0 5298368.968 0 1402048.839 0 0 0 0 4174490.731 0 0 693278.6897 158804.6488 1845612.55 1557099.308 0 0 0 0 0 0 0 1096522.212 0 2433158.317 5802245.226 0 0 0 1960830.48 594189.4563 639226.5865 1287792.32 2084623.627 0 1874293.85 0 1601885.357 0 0 0 0 0 0 0 0 0 0 0 2082367.525 0 0 0 0 0 0 0 0 0 0 0 7578605.481 0 0 0 0 0 0 0 0 0 2628700.904 0 0 0 0 0 1754830.64 634284.0324 0 3921977.312 0 0 4515306.196 0 2592589.727 4090147.606 0 0 0 2498706.122 0 0 0 0 0 812281.9576 801218.6844 0 0 0 0 C10169;C15032;C18717 Ruspolinone;1-(4-Methoxyphenyl)-3-(4-morpholinyl)-1-propanone;4-Methoxy-3-morpholino-propiophenone;Difenzoquat M+H;M+H;M+H Multiple NA;NA;NA 250.1444 34.1 3;3;3 250.1456_108.6 0 0 0 0 0 0 708988.6114 0 888811.3657 649892.0449 0 0 0 0 522634.578 0 388863.9975 342499.8199 315711.1754 398298.5758 0 0 195397.1099 431070.0661 0 0 320062.7267 245676.727 0 0 297107.014 295350.2247 0 458806.9248 0 0 666589.7938 438450.5502 592599.1375 413309.2856 0 831560.3362 0 0 0 0 0 0 0 0 0 0 106796.6225 154636.1543 461346.4494 541305.9057 468137.7331 809436.1203 223087.3375 485348.9972 683029.9254 492058.2899 394727.2782 535147.8776 393050.8119 545904.2586 553931.2079 381123.3563 239876.7828 458868.2636 430836.291 707670.7379 0 0 371911.0959 1102607.875 321968.2699 561422.9746 276276.587 273455.4097 365257.9579 608565.4507 210184.9531 950462.8207 141353.6056 0 0 282161.4874 268301.5741 0 468155.3967 287216.4592 428800.4878 0 0 0 0 0 0 0 259392.0146 228034.2164 219579.5431 265494.4156 0 324592.1018 0 0 0 0 0 265235.1314 0 363440.6651 552229.6978 0 0 0 1105277.967 254758.8005 231780.9551 236228.1137 321969.2898 273517.3101 0 0 363566.917 0 0 0 0 0 0 0 0 0 346732.0197 0 1429814.64 0 0 0 0 0 0 0 0 0 237727.8552 225018.2518 0 739784.2572 412405.7718 494318.8949 0 0 0 0 381455.6108 0 0 0 0 0 0 0 570240.0679 354979.7337 120029.7606 128491.7585 0 0 315350.8603 0 0 0 0 0 0 561809.6223 0 0 365146.885 0 0 22944.62523 390060.5905 0 0 0 0 C10169;C15032;C18717 Ruspolinone;1-(4-Methoxyphenyl)-3-(4-morpholinyl)-1-propanone;4-Methoxy-3-morpholino-propiophenone;Difenzoquat M+H;M+H;M+H Multiple NA;NA;NA 250.1456 108.6 3;3;3 250.1651_21.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20125.67655 0 0 0 0 0 0 0 0 0 417276.5701 0 0 0 0 0 0 7823112.186 1278948.69 0 0 0 0 0 0 0 0 0 0 0 0 0 12012468.3 0 327729.5982 0 0 0 0 1045311.922 0 6009755.151 0 0 0 0 0 364575.9616 0 0 0 0 0 0 0 0 0 0 0 0 302809.3757 0 0 0 0 0 0 0 0 0 0 0 0 0 0 585271.1815 0 329748.8997 314892.3654 4388144.483 5902618.522 0 0 0 0 0 0 0 0 0 0 0 4692888.069 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3407349.208 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212431.2227 0 0 111081.234 8407838.849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1608197.154 0 0 0 0 0 0 0 0 0 86826.60173 0 116846.0105 127038.5869 3476545.546 0 C02581;C10916 Propanoylagmatine;Propionylagmatine;2-Dimethylamino-56-dimethylpyrimidin-4-ol;2-(Dimethylamino)-56-dimethyl-1H-pyrimidin-4-one M+ACN+Na;M+2ACN+H Multiple NA;NA 250.1651 21.7 4;4 250.1796_23.5 4196065.689 317238.6134 0 2354484.183 10816802.32 10864783.21 0 0 0 0 0 0 3621024.075 0 0 0 0 0 0 0 0 0 0 0 10157814.07 9813371.354 0 0 0 0 0 0 0 0 0 0 0 3697158.724 0 0 0 4348375.358 1917742.734 0 9487168.381 9262980.306 2731672.419 4092974.956 0 0 2234622.404 2990222.388 10839587.05 11231790.75 5376999.654 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1157367.678 0 0 10569496.55 10372757.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10178439.22 10178088.09 1129101.516 4696252.479 0 0 0 3791124.586 9679756.886 9301474.148 228228.3106 0 0 0 0 0 0 0 0 0 0 206023.3694 0 0 0 0 0 0 9424361.525 9277470.269 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9081732.478 9140151.824 0 0 836239.8544 0 0 3736617.405 8435564.255 8527255.983 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8807245.526 8051188.332 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8372042.996 8543119.654 0 0 0 2006313.198 C09571;C17463 Lophocerine;Nupharidine M+H;M+H Multiple NA;NA 250.1796 23.5 3;3 250.2611_26.3 2112185.182 9828798.376 0 0 1406062.909 1221116.436 2171224.555 2313190.436 1946760.922 2380346.08 2035412.15 2160616.997 1797344.732 2060510.078 2878426.882 2153774.489 2361271.126 2418055.459 2109778.732 2380136.991 2019791.255 1836995.517 2318110.524 1894037.247 1333888.401 1081859.344 2141944.119 2171109.436 2357849.511 1454738.182 2641494.315 2784768.325 2640795.908 2250901.766 1929955.908 7531659.951 2420807.267 1284763.706 2668533.649 2539901.179 2277391.941 1793987.286 2057871.467 1809977.572 1158729.23 1145068.007 725433.9128 2975151.361 1731777.446 0 0 6306436.678 736490.7022 0 13113543.78 2900909.992 3789131.897 2339596.356 2409970.981 3227649.044 2947700.882 2106321.708 1067841.156 2652130.978 1682771.086 3757939.274 1964877.984 2967928.647 3099200.778 3467765.723 2405765.503 3431794.927 1141073.393 0 3294910.275 4232839.859 2279714.15 1057034.756 3736908.463 1749860.655 2090840.816 2129021.212 2730655.397 1137735.518 3766718.007 4433678.678 3036035.963 3405905.735 2536827.825 2512513.426 4127794.374 2889687.886 804831.3023 0 0 0 1812485.053 2494868.921 0 0 350526.4712 168036.6387 1302325.26 2106974.753 3385488.713 2985472.68 2791161.698 2924388.974 2677284.524 5510495.562 785219.1186 1912946.879 1693635.37 2307821.391 2232470.412 2153160.061 2814643.799 1650881.886 889139.1697 4055179.137 501875.4352 219673.5065 3398618.03 2121128.092 2522473.353 1768756.41 2694424.31 1634112.212 1791810.396 1747163.539 2895778.472 2830716.059 4784065.418 1662899.484 2688401.7 1603191.27 3398670.508 3467617.027 2544797.472 1034708.583 282747.256 0 0 0 17846680.08 1798564.518 0 0 1366991.199 1466841.755 1702470.388 2364306.636 2149341.139 1905057.323 1969711.916 1926531.072 14516846.22 7654484.995 2055041.338 2127840.446 2332235.945 1589233.913 2059561.86 1123051.049 4455499.859 1949459.044 1666606.414 1324339.579 1365155.182 1829286.73 1885471.954 2958151.28 1828843.676 2846805.218 5011804.651 2263041.257 2100174.365 7408540.046 1491920.686 1957265.484 1838530.363 2162614.96 1916195.437 1983030.475 1804898.943 1104863.473 1242864.7 0 799691.1486 7499140.105 2046517.318 - - - - - 250.2611 26.3 4 250.7787_59.9 2563355.567 957733.7711 642424.3234 808868.3052 7648779.058 2716415.644 0 0 0 0 3480313.372 4293677.918 6256132.649 4916365.918 0 3738566.313 0 0 692729.7157 0 0 2394381.822 0 0 1381872.357 0 0 0 4514420.817 0 0 0 0 0 0 0 0 2753982.776 0 4779856.193 0 0 115257.9007 2279231.553 290100.3314 785956.7107 656562.9715 607323.981 943594.5882 4454313.83 1467254.822 1581176.47 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1768815.399 1474003.686 4480463.335 4124741.633 1303430.455 2189650.984 0 0 0 0 0 0 0 2119905.275 0 0 4899793.509 0 270556.5749 0 0 0 0 0 0 0 0 0 4222306.96 0 5964883.093 0 0 0 223041.6386 0 645015.726 0 2712374.002 0 464688.1068 0 0 0 155854.9162 1331422.42 2996919.684 1703948.548 1207007.461 978447.726 3918990.448 2700584.226 1436114.772 1152400.319 0 0 95229.81523 0 0 0 0 0 0 0 0 0 563747.3536 2101767.614 3696003.784 0 0 0 0 0 0 2992263.478 0 0 0 0 3229381.391 3847768.137 0 0 6600878.414 0 0 58472.28749 0 0 0 0 0 1259249.916 878390.7412 3177547.556 77656.5972 - - - - - 250.7787 59.9 4 250.8039_219 0 0 0 0 0 0 283289.5723 0 0 0 0 0 0 0 798538.0294 0 0 0 571983.9467 0 314137.1129 0 0 0 0 0 0 681219.8677 559476.9489 0 0 0 863472.382 658839.6852 866136.677 0 0 0 1282732.017 749945.1275 847477.9028 0 868441.8077 920772.8396 0 510285.7302 0 0 0 0 0 0 494346.949 223883.0442 0 666511.3201 814592.2337 732173.0615 708857.8097 728365.2392 992326.7816 558523.6294 348071.5245 1543186.664 735531.3944 785873.3523 985146.2482 464725.4943 989303.255 614839.5514 1170724.78 1084187.799 976148.5863 1154905.355 1561772.349 794665.0981 1201772.756 2033025.877 2282549.669 965134.2129 1548833.011 577707.5498 662509.7347 1098669.54 1401248.145 948718.4353 911469.6965 873196.6832 1355862.039 590815.3182 1701199.65 1286319.899 468306.0043 674096.839 0 0 245602.8311 522772.2535 0 0 1118068.574 961624.5524 295754.0926 841793.7349 1205866.553 786435.2639 591996.4803 1420518.181 1360132.812 338285.5113 647500.7649 1090009.769 691229.8134 709908.2927 2139719.883 2346638.144 2360591.318 787476.2403 1396575.376 1148126.809 799698.3584 1370201.294 1168701.565 1013008.291 870499.0857 329119.7094 1018369.127 794699.7838 525645.3411 984968.0183 954846.1425 1125994.611 922445.7979 1293884.127 369988.7829 1237587.483 760224.1303 906016.4149 853967.9479 703686.9118 319235.5045 522734.4888 146801.8136 524386.1689 551736.1873 0 0 0 1821912.877 1961498.618 653453.2181 1424649.876 1731950.134 1635759.931 898369.3988 303233.4325 828638.7358 465448.9877 1221958.878 949529.898 648557.1206 680952.9051 313239.9996 632245.0287 597484.1388 827884.927 808355.1209 925295.4958 2143505.922 425994.7845 901539.5427 660845.2399 907908.7996 827306.4581 626994.2873 401989.6963 664921.052 1006250.956 0 904821.5991 479867.7145 1245058.908 560138.5875 423196.361 786706.5998 550658.0398 522113.0226 670844.7934 534952.1663 0 1687643.44 - - - - - 250.8039 219 4 250.868_60.5 1953605.172 11845867.16 8686669.508 8334086.659 647992.6131 2333049.586 1346506.22 2265426.601 4473505.9 0 1065259.236 0 0 0 1942973.766 1752844.587 1412398.236 958004.0729 0 0 0 4471669.033 1315950.927 543962.2461 1517018.501 2889516.707 0 0 0 0 0 464002.3753 0 0 442809.5517 0 0 1079638.728 3425109.681 0 0 0 0 446247.1278 0 0 6222985.141 6172327.118 12204249.85 10579960.11 6831179.55 6507643.72 76047.55752 1253700.476 0 608179.9687 1308453.683 391536.1964 6659358.213 0 449858.9816 0 0 1943486.191 0 0 0 1542051.273 0 0 0 0 2829587.039 239258.4672 0 0 0 0 0 6195140.569 0 0 0 0 0 0 0 0 0 0 0 0 0 2326458.378 6677089.993 6187895.552 7613976.122 7178850.51 7657502.922 5769174.916 1272280.764 481879.1131 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2299748.736 1567306.746 0 0 0 0 0 349546.8559 0 0 0 0 0 3835213.448 0 0 0 0 0 0 0 0 8562567.696 6212334.897 7616963.882 9528245.853 5712842.625 6866697.71 0 0 0 0 1625245.635 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4199068.284 0 0 0 0 621195.1813 3575478.691 0 0 0 279728.0658 0 0 0 0 0 5867117.755 6148486.762 9421720.342 0 C14521;C16247 24-Dibromophenol;26-Dibromophenol M+H;M+H Multiple InChIKey=FAXWFCTVSHEODL-UHFFFAOYSA-N;InChIKey=SSIZLKDLDKIHEV-UHFFFAOYSA-N 250.868 60.5 3;3 250.8805_240.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1000289.299 0 0 0 509027.3621 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 651775.1269 0 0 0 1262518.85 0 0 0 0 0 0 0 0 0 0 0 0 0 363154.705 231762.2815 756301.9072 499993.6868 282727.9342 789128.895 676270.1561 516301.685 387140.9816 0 0 0 578132.9257 634504.4092 1034382.031 358546.2672 1397071.61 285583.9551 704457.0292 532757.3207 881799.2033 859343.2274 667581.6076 980835.4571 869920.7055 1315286.876 934556.8691 969378.5651 1448247.499 709916.0321 540448.6093 390474.6087 651860.011 608670.3076 984916.8877 1110385.712 845810.7377 567870.7091 374273.7089 767817.4393 646290.8928 519802.7477 0 0 0 0 0 0 659772.1722 615560.6399 449516.5372 1317317.821 576083.8401 477576.4364 100271.4359 581947.845 559483.2353 809444.6623 825297.2035 715228.0264 681671.3112 750730.8422 1235701.769 1532082.201 1140836.21 383865.6865 616180.8552 746737.1635 984155.7555 981159.1613 611193.7639 727119.6021 867447.8053 729379.1483 642093.3676 796265.2555 597334.0564 1202969.56 867413.0892 1359722.451 680500.9804 1129582.876 666819.5264 903470.0263 1137625.645 640541.1604 715065.1281 708403.9898 469103.0545 440767.7638 567528.3415 685386.4272 0 0 0 0 1305030.4 1279724.781 356959.0905 1110241.285 1757619.21 866188.3489 789795.8624 748484.0927 749334.2059 573861.9868 1067258.188 910350.2858 298243.7812 449016.057 0 0 0 549296.9056 756079.1198 1213940.347 1427651.706 222431.0815 791953.9579 565390.9577 1195031.048 690651.107 392159.0158 264092.3489 503923.9187 824528.2856 0 387237.4502 297204.6201 647563.2509 615987.1439 619941.7959 897761.7466 518658.2111 680490.9897 406263.8511 287257.1816 0 1065480.897 C07165 Triclofos M+Na Unique NA 250.8805 240.7 4 250.9068_158.2 0 0 0 0 1302307.822 467103.1987 1057641.511 714032.8778 1541499.099 830717.9865 785103.7374 682145.6118 722285.5234 731234.7508 860936.3152 1117384.027 920494.0526 633820.3419 1090893.701 659553.0748 929576.9832 1042482.317 680265.5733 802881.9115 1027799.19 797820.5375 904483.1321 782424.6171 1106697.18 2557423.797 1322575.457 638531.3332 666032.1913 787481.1101 1190935.108 1109063.397 801884.8025 886282.7556 1054709.104 1007691.581 909720.7433 736473.2336 983512.3856 895962.3827 918084.605 742791.453 0 0 0 0 0 0 548673.6163 886536.0072 884140.1153 1035847.703 733579.5006 632231.2074 1402589.95 1180902.585 1247186.087 1143862.47 899300.2205 1301169.869 657455.7633 1019942.508 1110608.447 693915.0166 890798.0658 970181.1209 909654.1187 614279.8831 1140354.024 1158990.778 1412082.389 974559.2208 1071657.584 1556136.825 1325433.314 950547.198 1079106.517 745346.5456 737462.95 1006791.162 889970.3702 1114070.673 1520541.981 2107803.641 1109592.594 673722.8499 1806406.732 1244011.997 737671.7587 593441.95 196032.3519 203260.0193 175806.7496 0 0 115067.689 1104650.542 799637.5928 793965.248 1897927.599 865906.4995 702356.163 913386.3916 1952587.561 978736.6796 647749.9844 758162.0676 598012.2695 866558.7115 1529924.372 1564925.823 1852960.104 1483653.17 645696.1796 1377192.366 908697.564 1001949.191 1022654.325 640869.3083 1374165.801 1065486.265 771437.2188 1304513.208 962510.2597 1027968.114 1214668.932 1044505.76 939372.328 1263095.769 1439178.33 848908.4686 1006578.857 1597761.6 601858.1336 802151.4239 970487.0394 453674.0429 841540.1573 63136.51221 229331.194 0 0 0 0 1044880.687 736880.2227 1009761.666 1278558.512 1554331.692 1319268.021 875881.1111 918232.3601 1003074.962 814635.8676 1064405.909 1102672.714 1155703.633 1567002.147 1233354.732 614014.4026 652897.0877 729054.1478 1242238.273 757859.0633 868016.4392 1393236.904 1085426.082 870124.0788 785210.6647 1450833.667 1105074.694 1398418.021 315843.1069 1338894.751 2508981.083 1031673.825 788131.5768 1056007.566 765687.5695 735575.5223 1708928.506 515248.3102 775605.7845 0 0 0 407285.4933 - - - - - 250.9068 158.2 4 250.9122_49.4 2088498.717 3179851.688 0 0 1662494.684 919259.6732 1004683.455 1465246.458 1661122.972 4316637.703 1448308.404 1664791.247 3410552.151 1714841.006 1356214.291 1690890.89 1851563.407 1942947.717 1698919.044 1460639.921 1670733.097 1192181.942 1290672.667 996385.4128 759422.9227 1163330.494 2538503.156 1666457.513 1295874.539 4406356.705 1154087.245 903681.1177 2028692.634 1480885.841 1666289.402 2628400.327 1023569.876 1145188.361 1294049.501 1194184.67 1385153.626 1313360.033 2101411.319 2006844.868 961400.2969 1187652.755 0 4163606.707 2296764.58 3297956.185 1615880.244 0 603143.239 635511.9755 789886.9454 2930931.221 2113353.758 1411591.948 952142.5487 996690.6064 1714087.165 1972615.132 1782357.153 1177299.635 2478478.002 1488740.595 1513066.283 2191794.659 1512296.58 1150525.96 976361.1379 950962.1014 1558887.176 1208931.033 662145.0091 3469332.303 2362482.281 1410559.204 1035643.014 738771.6933 2140458.147 2058580.061 1589555.857 8133468.569 3151379.464 1375731.889 1262503.099 1563344.748 2385515.127 3592963.27 2639303.652 3531350.51 1976245.331 1849795.061 711472.5249 0 4033735.003 2772878.36 4192485.564 537525.3575 1088796.162 1146955.079 1504209.225 1265881.403 964829.0352 1288694.154 1129557.726 1224738.743 937107.1895 1806549.589 1926413.602 4155403.94 1449498.306 3133075.227 1227569.255 1594877.638 2356160.196 1858589.072 1522439.585 1590033.542 1411596.674 1473980.149 1235945.505 1083121.112 3693331.556 3002243.578 1210267.69 2279446.954 1681011.895 2662943.034 1830742.018 2071090.609 1138847.033 926156.3164 954736.4839 1965511.89 1895982.689 1725403.452 1585356.389 1960255.567 1859409.079 1591616.768 1109374.163 809316.1004 8734745.302 4157031.11 466497.1518 2581799.485 970226.5325 902533.6437 1548376.936 472977.7535 1620764.659 1539775.383 1307479.649 1281866.469 683595.2403 1259358.727 2919994.202 842682.4071 727896.3433 1898211.682 1791870.3 757667.9123 7127829.298 1311056.827 3208863.064 1415046.277 1368923.292 1491692.831 3822864.245 1280870.698 1340495.845 3834465.526 2662557.029 0 3715410.097 1634611.787 920391.3185 2562322.318 1964898.642 832206.3058 2427075.354 2264126.235 1367687.136 1692362.386 1883678.01 985080.1529 1301647.973 2174015.888 1611292.229 - - - - - 250.9122 49.4 4 250.9205_65.8 155565.3481 4001840.501 0 0 347007.5312 779725.1579 688480.1415 1472706.087 608555.8055 805312.9754 1640975.974 1041824.754 685636.3438 770454.6203 1396135.229 2008907.702 3973862.32 1297894.077 1509983.145 796784.7632 1479897.13 1747304.339 730688.5888 582938.6363 887398.7885 727921.1346 638813.1596 1342189.537 778232.9883 1052303.197 541139.6682 945695.774 1808555.878 863630.7819 442880.2978 306483.8476 664733.5342 695268.6458 510125.385 737052.5766 743571.565 885666.021 2028348.417 1030276.344 441991.9363 456357.5392 0 0 2051472.419 2903199.443 0 0 593113.1865 897252.9458 969496.6353 2304477.397 1287224.403 1250345.651 844584.3655 960930.6284 902037.6519 1252933.014 2378092.623 860814.9562 473707.9552 562468.7806 530800.5729 961080.8656 1304292.74 856152.1313 849977.4825 629966.8157 687838.7266 457071.4256 667660.6787 789649.7906 775692.6566 686693.5412 631523.661 580773.8384 922100.7833 1008659.291 1763318.58 560746.5252 1172291.961 1223414.89 931340.8676 505763.6953 589218.4616 1612362.047 639869.2869 1171068.175 613661.8526 976870.6942 2275934.073 0 2632396.42 1411373.387 0 1284097.291 530309.6884 563521.7556 1015688.634 741092.0559 689524.1913 509357.6885 1023878.306 821005.1801 1074994.508 449879.725 1317721.143 1501923.737 595066.9591 1686339.299 590228.4518 928694.4118 931075.6457 753491.9099 538168.618 706397.2203 642526.1232 678147.4388 607405.9244 836506.3554 5268158.207 1757216.884 547458.003 633270.7558 743959.2559 2443817.242 689521.9044 920352.0889 1057626.651 695023.8983 1292999.761 790646.3057 767454.8596 623388.492 1198600.273 704801.5363 754939.5172 660906.7907 1728493.143 1491697.009 4042482.507 1999565.521 0 0 374714.9038 512888.4232 1007849.613 1693777.478 1733514.489 1668893.045 653862.7204 922868.7387 0 1128462.666 1727838.188 641774.2745 445966.1977 1018237.055 1251992.787 0 0 620909.4051 1885683.552 673176.0772 326901.7551 769500.4827 2463311.409 521318.6954 1139814.542 1508529.557 1293568.862 832949.4026 1369762.791 1174209.066 1366797.464 1318657.576 632986.9657 1206283.941 968326.3168 1089075.798 738410.7242 777171.6894 907787.5716 1813646.705 2049646.07 1825734.788 0 - - - - - 250.9205 65.8 4 250.9356_45.6 0 0 0 0 1194942.99 833243.3817 0 0 223838.5146 513395.6925 897929.1266 0 0 0 0 0 1566366.849 0 799932.8068 0 0 1125723.421 0 0 673902.291 1089376.168 0 676616.0964 1043875.84 0 0 0 728772.7312 0 531115.361 0 0 2081123.174 253905.3175 0 0 963023.5645 976625.8208 866957.9399 1241610.134 1142206.676 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1060449.501 2345398.718 0 0 0 0 0 1147733.88 0 607576.6094 0 832483.129 0 0 816084.8963 0 0 1035222.416 830715.2184 0 0 0 0 0 0 801366.7942 0 1304175.927 481717.8874 849304.6834 530325.3475 533529.9764 2249663.85 0 402325.742 1372308.616 404177.1775 1414623.803 1072201.698 456820.5163 990156.4946 390798.2878 1109748.457 776750.1181 651068.1928 0 0 427894.0384 370851.6781 1065896.728 1538133.982 1291866.996 914442.672 1779765.607 1507058.782 1172315.327 925194.4059 1233403.893 357561.1617 1479516.141 1366419.947 578322.4908 2476489.408 981665.2184 318722.326 984214.4974 1090211.885 0 0 0 0 0 0 0 0 1160095.936 0 0 0 1062883.832 733668.9848 0 0 466495.8582 640020.0661 928329.2815 1662113.49 721658.8839 0 0 1167568.458 623384.1681 0 0 1279995.723 1508307.995 756380.1929 0 1296078.785 1330245.368 1169447.511 1277457.972 573975.1184 2952287.431 1145812.95 1151557.231 1018196.15 588434.9614 1368129.308 791143.7208 884843.4701 931411.8859 0 0 0 0 C11000 Dichloran;Dicloran;26-Dichloro-4-nitroaniline;DCNA M+2Na-H Unique NA 250.9356 45.6 4 250.95_113.8 0 0 0 0 1824154.152 1429145.992 764059.9673 1607077.613 1840461.552 2724518.058 2452496.952 1699259.34 1935967.53 1766628.75 896259.5571 2867294.865 1547546.325 832950.1196 1825962.841 928410.8802 1234807.117 2189479.409 508331.1883 1175206.904 2301980.779 1627768.57 970986.6552 1436794.61 1947182.655 1675923.961 1666249.989 871899.7252 1887077.673 706338.1528 1356438.911 2070501.615 1143740.277 1908360.851 898725.4653 1169438.099 1048713.162 1772986.793 1798081.718 2226582.959 2153930.829 1295884.583 0 0 382921.2457 681613.7899 0 0 1083663.489 937464.6389 1518183.809 913226.9731 1012726.987 1369244.703 1161701.543 1367945.287 916165.1518 1283350.151 1585201.386 1591364.286 1421051.103 1102269.984 1275059.037 1079323.61 1300672.554 1516766.601 955510.2327 1655422.636 828120.9695 878279.0056 1447163.117 1847125.406 1203502.552 889711.5742 1426785.296 1434766.049 1102570.929 1025097.469 1792864.923 2369155.594 1330149.609 2605993.026 1849662.202 1799448.777 1429524.814 2031517.255 1374070.154 1749291.48 1872794.681 1717434.563 0 0 3601705.833 0 0 0 375205.0998 395988.3351 1974635.801 677394.0718 1659533.834 1125145.489 1417725.796 1649195.038 1805318.226 1096900.047 1638047.927 617886.0647 2627885.411 1628403.079 1107013.343 1303042.436 1104695.013 1169636.364 2072517.406 1140096.069 338740.5062 338019.4202 1596765.433 1249059.847 2518150.794 2562138.654 1411056.397 1808267.183 2871026.747 2902241.175 2952339.528 1604555.552 2983902.869 1021008.98 2432222.999 1182880.826 1348005.312 1277729.476 1914556.934 1516906.777 1158672.755 929641.7023 0 0 1450736.479 0 0 0 226432.4579 279494.7271 1979900.55 361039.3881 556072.822 577741.3896 1502676.637 2119623.43 1405877.419 1814187.451 822030.5335 1916856.6 2816822.152 2899176.436 1976180.284 1826568.681 1090687.653 1876994.179 1735347.529 307061.8788 231610.3779 2635213.461 2707468.119 1382511.976 625866.9597 1979273.842 2040749.857 2485422.608 2171580.214 1142466.854 2188088.853 2144088.027 1570942.154 1691069.499 1236862.192 852126.5066 1802270.339 1407522.652 1233190.57 0 0 0 0 C18244 24-Dichloro-3-oxoadipate M+Na Unique NA 250.95 113.8 4 250.9563_65.5 717963.388 2595991.277 2163328.645 3627774.316 0 0 0 0 66801.9546 57226.775 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20610.07972 0 0 0 29910.33659 1610789.343 4528454.513 2516666.842 2243530.631 2671420.553 1495199.945 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3922362.094 2715804.753 2692808.389 4306470.035 1378492.397 2354495.722 191109.3662 0 0 0 266072.4383 0 0 0 0 1250311.952 1203115.903 0 203239.2493 181621.1187 0 0 0 0 0 0 194862.3436 0 0 0 0 0 0 0 261118.039 1572904.906 205895.2764 0 199862.0494 193819.7611 0 0 0 0 0 0 0 0 3216835.161 3940259.535 2611064.843 4673147.807 2089652.632 2443321.567 0 682814.4075 0 0 326647.9821 846357.9562 290558.6964 0 0 0 0 286124.2345 0 0 0 0 0 352015.9481 0 0 0 502026.6464 993546.3412 0 0 0 1321394.614 300731.1206 0 0 369829.2731 0 1313340.609 285501.041 0 289778.4831 0 0 850659.1534 2633229.281 3671221.225 3831420.858 754420.4967 C12251 2-Iodo-6-methoxyphenol M+H Unique NA 250.9563 65.5 3 250.9601_238.2 0 0 0 0 960496.0575 556150.5437 292987.6476 536205.3453 554965.7954 415820.3172 498667.3542 436460.4347 636787.1684 675089.9467 527124.102 680703.6889 610218.3646 869232.3843 839854.0222 853605.3581 884400.8607 1028913.285 681125.0474 1294721.926 1028941.018 1171064.598 930860.3658 1029394.193 620018.8196 797487.4991 876531.7756 1031048.455 916376.382 528275.0987 1612553.939 837785.7109 1042166.515 908820.951 896748.5998 913814.4793 1429050.374 1184609.769 911782.2844 1270779.304 817511.0574 1055613.226 188805.8965 0 275357.6636 891456.9643 638138.1963 245179.9946 1338667.742 682513.6626 721259.7437 903157.7378 860990.5031 1180499.497 1297834.721 2000694.861 1462235.245 1218751.848 1531523.773 541652.3884 956082.1641 666735.6873 415301.2293 650139.5247 714199.1104 709871.4759 561813.6499 702476.2189 531708.9249 465887.9267 629738.3544 785849.9827 609289.559 416206.6399 735140.5662 555669.4863 1030544.875 620044.2534 748307.5484 1096719.404 978832.6574 437333.2447 785912.7693 856729.2226 799060.1307 818861.4398 700135.2794 682549.3368 767551.2701 708809.8124 278269.5781 86738.12902 308381.2596 276577.9008 344527.78 288683.0738 534993.0993 491154.3785 1267278.1 447072.3338 615742.2147 796940.8881 1042660.307 636638.9369 611330.2436 442991.3233 1549399.168 1174644.786 1453973.531 1072452.286 1038547.155 765391.6537 725796.9126 1364466.013 811899.4036 709314.6725 770956.2114 376585.2574 844444.5331 1083433.75 945524.1217 744422.11 751225.1334 826161.8472 882720.454 832923.1866 840688.9588 880447.4225 551737.7475 817418.7619 860282.4296 659467.1835 324232.2108 855798.6415 882417.1153 504724.2657 1188653.611 1067824.864 318049.9268 125890.3805 255806.7326 428556.5414 417310.0572 186502.937 463790.6154 406396.1234 1211112.768 1044495.586 628892.052 695201.179 676491.0073 939130.4819 991446.2296 1002316.204 1029806.849 1071301.72 746616.6142 801337.5721 523600.5939 959429.4738 833547.8637 1037256.549 770528.2741 435207.8353 587768.8383 933331.8301 870062.7564 855576.1178 682358.7382 717187.7573 1088246.662 905113.8564 1270257.075 1185971.385 376104.0626 936180.0603 1223810.77 748385.2687 1180601.481 797011.8476 849844.2616 909562.8958 721213.7583 0 274486.6443 333482.5165 486480.545 C11536 (2R)-O-Phospho-3-sulfolactate;(2R)-Phosphosulfolactate M+H Unique NA 250.9601 238.2 3 250.9733_57.8 7603772.229 3651459.512 4646860.589 4505360.954 2658610.201 801536.8836 0 1776697.907 1693838.374 0 0 0 1417871.385 0 2686106.867 0 506011.7191 0 3076281.859 0 3347591.895 4160615.93 2737651.663 209000.9162 6327788.717 1968664.827 702202.0611 1874147.293 0 0 782274.3916 3724720.977 1756017.243 1452747.102 2255993.715 1818582.028 6028194.08 0 0 0 1883924.577 0 0 2656661.324 857009.6957 1064511.407 0 2458515.72 2510443.934 2441720.615 3418180.881 2705727.495 790242.4158 699111.1848 3448396.019 0 1197454.097 0 3211907.095 945391.8307 0 0 0 1189530.986 0 0 808365.4674 1604395.472 3582544.995 0 2730405.943 0 814474.0306 1137012.42 3162902.149 2370273.595 2240037.997 1333164.233 0 3780807.774 5335619.891 3416332.314 0 895020.2727 6778408.829 4186571.2 3007405.748 1546730.047 0 0 0 986197.4743 628814.5307 2352088.391 2410987.665 2032262.262 1646357.734 1891164.663 2835945.343 2395724.542 423847.4889 609614.0271 3577501.409 1508540.413 1705471.479 4413362.047 4486617.216 0 0 2451911.425 3610265.244 0 0 0 1332334.22 0 0 0 2962672.78 3638612.897 1443451.856 827744.4932 0 0 2983889.633 2998971.788 0 2128005.541 2338217.787 2141069.693 0 1037675.969 1020539.388 1936450.588 3720073.633 0 358276.8172 0 0 0 4175755.755 3097396.597 2195003.334 2047984.067 1606519.531 1384659.303 1754938.973 2344557.069 692578.8349 914548.1142 1973856.857 0 1256728.888 0 1308449.159 0 3956105.239 0 2542293.84 2335106.751 797413.8101 4339739.351 0 0 0 1400079.749 5239561.735 798590.383 1140963.961 3473176.452 1087520.251 3394435.098 887758.1593 4392298.346 2751180.49 1992171.272 2182908.451 3391103.195 0 0 1829872.605 5597204.67 3440997.138 1528340.052 3877362.117 3928732.452 1885567.752 1576836.465 1650741.664 1322200.999 4910496.019 C01272;C04477;C04520;C11555 1D-myo-Inositol 1345-tetrakisphosphate;D-myo-Inositol 1345-tetrakisphosphate;Inositol 1345-tetrakisphosphate;1D-myo-Inositol 1346-tetrakisphosphate;D-myo-Inositol 1346-tetrakisphosphate;Inositol 1346-tetrakisphosphate;1D-myo-Inositol 3456-tetrakisphosphate;D-myo-Inositol 3456-tetrakisphosphate;Inositol 3456-tetrakisphosphate;1D-myo-Inositol 1456-tetrakisphosphate;D-myo-Inositol 1456-tetrakisphosphate;Inositol 1456-tetrakisphosphate M+2H;M+2H;M+2H;M+2H Multiple InChIKey=CIPFCGZLFXVXBG-FTSGZOCFSA-N;InChIKey=ZAWIXNGTTZTBKV-JMVOWJSSSA-N;InChIKey=MRVYFOANPDTYBY-UZAAGFTCSA-N;InChIKey=MRVYFOANPDTYBY-YORTWTKJSA-N 250.9733 57.8 4;4;4;4 251.0001_288.3 1776812.538 764519.4614 2683399.084 1747279.456 1852748.743 1327148.059 2140556.491 2024921.497 486329.8136 2849080.9 4131084.357 2431004.988 3432579.103 3328492.169 3931600.327 6309208.333 3236530.4 2343558.068 579841.1989 794849.9464 2303061.563 4077957.759 1844347.301 1955638.474 1895501.888 541270.5728 2616999.703 2469089.673 5251263.72 3223152.174 3211718.657 974296.6074 1575689.141 2376606.187 3947528.923 5192274.754 2009393.642 1382228.936 1303511.237 3641490.435 6728443.162 3537555.701 5291374.548 1728767.852 3305028.887 647087.566 2232917.746 3531771.472 4005842.874 5927435.62 5869602.173 2879463.815 3918487.605 4571903.409 4513303.196 7725685.505 6334058.979 3877454.321 2344848.975 1185575.368 2080594.282 3879168.209 2287851.97 1262556.614 772680.0352 2065188.632 959608.605 1391484.716 946867.2977 2171782.691 1877025.236 720410.8047 971871.6841 1707949.465 0 2603289.253 0 3327321.817 0 2201847.228 0 750249.9803 1846373.456 2234670.455 613783.4082 2402632.416 557217.2911 3177147.48 0 2613122.52 1041748.515 730080.5498 2740164.878 4115053.416 4179862.761 2167608.153 2679665.588 589775.8724 2008167.826 2585848.301 2072382.342 3311572.045 1989418.894 3447866.022 1714954.442 2326083.497 1167636.16 3068800.998 1433557.36 5522076.882 6404062.949 4067394.781 4724043.564 0 2333735.71 4668260.67 1489979.79 1410928.428 1177345.685 699171.7148 3145652.669 3048493.917 3472801.931 364261.9516 1606772.833 2185357.55 0 1482766.079 5560429.69 4653698.89 5724209.367 3012458.447 311778.8456 0 1913806.356 1065683.975 2946532.373 2686247.183 2321684.95 1232281.991 3817500.598 5221376.392 5491277.859 3596081.917 5496747.759 4062313.676 765814.4141 0 2321681.292 2551107.159 0 1464677.287 3314039.655 775728.5593 2202775.92 4928327.785 3453971.952 2175236.388 5414108.886 3326301.76 5013412.678 3256889.655 0 1056166.74 496367.9834 1489881.41 348254.6745 3627451.652 3248759.385 3952924.219 2831818.775 4292042.025 5473356.002 3399376.826 3841466.513 1379243.114 2926927.008 2051861.017 1547532.38 4095139.747 0 2750492.411 3880506.295 5901147.431 6081461.585 5159661.784 2866641.374 2630824.467 0 2019435.865 2352746.08 C06643 44-Dichlorobenzophenone;DBP M+H Unique NA 251.0001 288.3 3 251.0002_215.7 1036905.676 2403040.229 1099166.149 2563104.824 0 1198947.889 1844339.45 1095031.618 2829414.942 1392528.226 0 1505764.685 0 1440033.591 3977731.066 2876156.612 2383805.516 3928463.953 1841029.638 1866994.692 3304337.4 0 1995131.166 3236469.071 3092512.252 2567377.902 2686808.007 1975014.685 0 3083758.177 831551.8648 3017202.563 3234432.815 3050846.912 404017.4949 2044008.48 4068203.551 3289767.948 3296668.242 0 0 2079953.656 4292141.683 4701087.36 2722277.315 1365663.315 3292608.451 3983310.099 3343084.715 4389023.721 753132.9334 3954374.032 983138.3769 1967454.579 1994706.747 2216571.158 3195740.953 4328994.754 1946778.27 2537818.079 2000530.294 3195051.26 1257193.034 859921.1487 1763037.032 1888836.695 1806910.648 1988684.71 1492711.737 1882879.049 2429398.969 1564588.06 2972786.178 157068.2626 2348334.816 3875775.642 5480459.693 2166216.055 5843245.464 2254866.237 5328754.757 2101110.241 3154803.922 1511519.23 1362099.585 2878556.426 2351691.715 2533745.199 3338411.947 2484096.182 2100503.843 4025156.889 1319330.954 2505769.962 4662082.976 2988551.638 2059463.137 3328288.373 1743563.325 1148017.755 1045986.532 2602870.14 2445717.882 2882457.267 3518684.879 1815233.078 2092800.577 1812923.666 1874829.079 2250151.933 3847411.847 4731024.203 615242.5199 4268843.477 3460612.239 2024614.438 2994320.475 2028008.251 754971.9821 3558725.614 2410456.075 3129759.004 2677663.123 383961.9212 1668738.144 2320106.908 4341942.95 3764270.361 5153160.354 3967968.878 4969913.041 1294294.391 2545027.91 3393869.704 2057391.367 1979321.253 1597991.506 1953973.552 1613791.688 3108909.015 2580703.272 2350802.471 3869025.733 1822686.234 3320927.677 4093411.285 2282437.031 3468286.997 1435702.501 0 1915945.229 4163231.124 4091381.827 5294434.447 4406377.759 2519875.803 3768365.343 1205950.407 1025567.446 1875867.688 1541166.658 2521988.73 1841188.758 1294379.649 1271081.215 2858976.027 3090486.357 3498227.056 3907076.861 2220342.703 2113537.85 5293573.344 3906525.411 3245531.82 1472345.235 1301715.842 1952450.652 1499157.94 1902338.914 2171143.31 1663306.439 972163.4177 3642713.893 1441631.344 2008441.994 2735729.343 1652790.648 2236873.408 4646004.72 1239503.218 2290827.885 C06643 44-Dichlorobenzophenone;DBP M+H Unique NA 251.0002 215.7 3 251.0359_96.9 0 3315761.313 0 0 239734.7715 0 441162.6251 465151.7823 0 280459.8479 342268.1232 0 0 450819.5948 474768.4286 0 421681.8501 430340.673 434054.0542 0 343032.9295 0 358339.7578 275912.8622 398546.7457 0 0 422443.5032 395216.7232 551381.1145 398322.5783 528869.6846 0 393486.067 500416.5773 0 0 382494.6039 466737.5801 426156.7888 585514.3707 0 427177.4861 476766.8244 0 0 0 0 1376748.644 242507.8574 0 0 456567.1909 602690.249 425898.4574 463615.1513 440497.0043 431259.9984 417162.899 377273.6585 448381.9874 478226.0724 0 400733.273 489671.2743 368352.4879 388453.4054 464046.4787 382704.7304 340567.8145 443188.2339 392509.474 555794.0006 552418.2155 463094.5533 574957.7238 506102.9627 432424.9359 452250.676 406164.6395 331593.3172 395481.6262 463123.1317 445431.048 533777.1526 0 422972.5609 507825.326 533759.4753 582814.4231 481382.9529 560434.3056 529476.5474 458317.838 0 1257289.978 5393919.508 0 0 0 319265.2211 295787.4209 602233.5081 99534.53946 530318.6432 552496.7347 260080.2939 711833.6582 741917.3318 0 255850.5608 312490.9106 913594.0455 608760.2551 285063.0613 390412.3257 319859.0603 671366.4167 500779.4528 425122.1475 250398.6784 189017.0163 527783.4669 294796.3832 410502.1872 807620.3882 325593.7606 744629.563 866640.7953 1412065.631 997543.9467 305520.7428 564480.0647 413709.1538 641472.333 605147.864 742394.4401 698176.9239 1063988.91 834447.3474 500542.0738 578188.5053 0 0 6087455.909 0 0 0 110063.6396 70017.33682 723490.1586 0 122935.8725 102926.0512 539561.9275 588972.9101 599699.5776 920187.8457 255958.6051 165932.9555 1032073.688 1272538.513 596265.4367 803979.1896 425080.0013 524131.4759 621183.8231 0 0 918103.3283 971222.7814 601493.1513 97510.16981 522844.0595 750399.1722 1171977.84 822477.4943 297207.7073 1605620.047 579937.0392 522872.2652 646963.063 583437.6374 712439.7051 1069250.35 349941.5536 238923.906 0 0 0 0 C14216 44-Sulfonyldiphenol;Bisphenol S;11-Sulfonylbis(4-hydroxybenzene) M+H Unique NA 251.0359 96.9 3 251.0442_113.3 0 0 0 0 1942820.333 1302250.241 1555248.791 930054.8018 604608.9579 2778749.159 2511694.134 2739520.435 1984161.313 1646163.129 667992.5233 1380128.028 1264342.307 0 1327567.888 1375101.593 2782809.88 2517081.065 460446.593 392882.0767 2090734.034 2382317.176 432454.8406 2891679.946 1698837.497 568925.9595 1166041.073 508365.9639 1870193.952 941503.1923 978585.1976 2938697.881 4566709.661 1335719.146 766261.812 408751.1041 512290.3851 3000486.896 3839136.293 2577400.988 3419009.479 3083085.605 0 0 1698541.084 0 0 0 1631845.361 0 767713.1878 1461006.864 693290.1944 987030.3825 743978.7782 2101075.412 904453.3226 1311174.412 0 2599844.702 0 735722.8776 1148028.484 1145362.178 1790855.299 1407906.419 458406.1968 1210960.298 648202.771 730261.3512 1665650.632 3028057.311 744755.0873 1328553.073 1297404.234 1481618.548 686219.9141 886121.2006 3376664.104 4080705.938 1468725.95 5316126.84 1520168.84 1013584.272 1768532.463 3763426.828 1245208.167 2011548.806 2622964.44 2676737.385 0 0 753700.9778 791396.6922 0 0 511157.5191 301667.1062 2939707.095 1022768.945 1940860.02 488657.3455 1137198.979 849426.7859 1593498.214 2638857.478 444200.8732 1708875.026 3137765.835 2329705.823 848069.7475 1166385.164 813128.4365 1698333.624 1908625.723 1568859.623 292661.6805 224468.3668 2048365.951 1310629.429 2210920.375 2947202.15 1408493.647 1732885.865 5381281.708 3377266.78 2872394.046 1903662.276 3193641.619 1263965.378 5596071.369 1458010.687 1891457.171 1358757.057 2799912.715 1169822.641 1566787.719 1653205.843 0 0 336152.2451 0 0 0 331040.9446 131035.6601 2227002.234 525119.2216 517842.4678 1051892.77 1760276.55 2086547.679 989333.1368 1462006.065 1402341.371 2882050.402 2141628.189 3233478.095 2467111.943 1524584.604 1654974.776 2313779.28 1511072.496 229126.4503 149523.3757 2108881.732 2464888.816 2117848.264 341545.4798 3186209.817 3833630.548 4886125.859 2007295.288 1672715.857 2349166.65 2454809.255 4919430.96 2345342.147 1177070.083 3215184.76 1589728.432 1704043.603 1580398.7 0 0 387296.7911 256861.8847 C18462;C19036 Fludioxonil;Thionazin M_[+3];M_[+3] Multiple NA;NA 251.0442 113.3 2;2 251.0469_239.9 1037775.887 738096.463 2127325.73 2940058.203 2573553.587 1868478.9 1265457.618 1818237.554 880431.2081 1780847.053 1366757.349 1247409.47 1033555.478 2147522.566 1325035.548 1493375.372 1289509.227 1454315.909 1021733.213 564000.5619 1272968.105 1057846.151 1060470.725 1194045.902 1457418.929 1178435.11 806550.7728 862968.3969 1518889.203 1217102.535 732344.2259 678240.746 1354486.08 720058.8761 626336.1991 1069235.094 794457.1216 1424471.418 897784.8888 284514.6137 911525.4196 1155713.229 1046217.825 757442.0167 1006202.749 388019.0381 2226679.992 2362346.891 1725899.652 1368023.093 2752694.498 3410628.301 1902952.05 1909464.935 2014799.258 1417714.628 2066179.54 1736748.583 2247067.742 1836957.457 1666772.823 1022972.284 1474040.273 935464.3947 897185.9118 1180554.036 499212.1769 1481315.896 1223002.881 1309592.121 866845.5877 978494.8414 885753.9403 773540.6033 1035814.114 994234.1671 1076141.515 1282974.046 1060700.348 504911.5205 1016556.8 535299.8443 981073.8583 927063.7578 695655.7644 1334133.949 862171.0538 1138005.688 1084460.868 751697.9663 1004579.665 999989.2182 905738.9563 1028916.531 2090729.426 1020429.005 892701.2744 1760652.621 3506534.76 2951380.649 1766882.341 718029.8925 1859990.763 1659969.337 2040336.436 1248103.491 1103656.248 1340010.259 1138863.793 1103478.822 1595186.835 1472171.119 826976.9053 1248260.754 974605.7111 1053933.075 1808373.035 976678.028 1450923.738 1198292.278 588628.5371 918593.0045 741144.9462 1124163.012 972565.6534 921209.3592 1476681.693 666066.0503 943359.9975 1066844.816 708536.6178 1122204.946 1039321.678 1095212.405 691753.7743 1198565.473 740655.3458 1221765.879 665086.1774 824294.0161 864310.869 1164720.878 2226884.61 1079173.203 2527174.991 1834761.556 3391321.26 2293691.39 2191659.039 562754.6279 2007931.031 429351.1264 1442108.894 1266724.036 1235543.782 1464378.577 1363621.939 1553908.875 1783424.971 1131961.881 1519735.5 1120028.567 1038790.403 1166927.145 1247502.439 1073640.142 1006155.717 1237483.023 1684704.011 876302.8842 1285025.053 841391.9265 1041626.856 966960.128 846104.0994 588365.3223 832874.9956 969883.4723 871856.9785 957039.123 466601.8786 700548.741 753228.1815 776691.9524 918912.8815 754634.2304 770234.067 2457805.804 2353037.385 1556724.264 1921594.623 C12119;C15439;C18529 Phenazine-16-dicarboxylic acid;Phenazine-16-dicarboxylate;2-Methacryloyloxyethyl phenyl phosphate;Phenyl-P;2-Methyl-4-chlorophenoxybutyric acid;MCPB M+H-H2O;M+H-2H2O;M+Na Multiple NA;NA;NA 251.0469 239.9 4;4;4 251.0763_85.8 0 0 0 0 1800615.381 0 0 0 2810582.982 0 0 0 0 0 0 0 384663.6844 3611441.544 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250853.7018 2377937.519 0 518633.406 600733.5748 0 0 0 0 0 0 0 0 694972.9609 0 0 0 0 0 0 124855.6341 0 0 0 0 0 0 0 0 0 1176479.565 0 0 1217754.82 0 0 547837.7027 431531.7987 0 364860.0939 200077.6283 0 625792.3877 0 0 0 0 375448.5624 187992.0618 3723268.458 1414124.102 420529.4579 0 0 110708.5019 0 4173235.495 321084.2425 2918508.708 495668.5358 195099.4677 285229.3679 0 0 0 0 0 0 440155.3858 0 0 0 8126397.097 0 0 0 0 1370311.789 270991.417 0 329200.8642 1722026.919 230009.3831 0 5510014.212 0 0 0 203616.5313 846866.0671 0 335504.9916 601293.819 411551.9249 0 2273915.489 2176181.2 430944.4934 295739.1673 318480.0894 402454.0325 1315398.893 0 0 355520.0756 301331.1411 518246.4755 831727.1213 334300.8438 332676.9457 0 0 0 0 0 0 328725.4405 0 381826.3629 357721.3412 565212.6544 381897.6707 588360.0886 691406.2118 0 0 544551.9063 567911.8659 524121.3358 5308045.941 0 0 0 663841.5364 1420572.063 818768.6585 405879.1271 523805.519 4990737.405 1366231.817 0 524707.3534 753071.7652 843297.5074 1265193.499 1016315.848 0 627000.8992 727452.3258 603184.4296 492319.087 653236.2427 558325.1558 579531.5486 586304.3954 0 0 0 0 C07499;C12590;C14702;C18829 Phenylethylmalonamide;2-Phenyl-2-ethylmalondiamide;PEMA;Pheneturide;Ethylphenacemide;12-Dinitrobenzene;o-Dinitrobenzene;Ethofumesate M+2Na-H;M+2Na-H;M+2ACN+H;M+H-2H2O Multiple NA;NA;NA;NA 251.0763 85.8 4;4;4;4 251.1026_35.4 0 3506787.011 0 4403830.247 2698699.233 2227242.494 1651645.575 1895704.337 0 1930373.207 0 0 0 2543788.04 0 2470170.318 0 1047471.456 4247935.34 2512576.861 6594819.531 4267219.402 1657005.602 0 898774.2552 2367567.144 1945765.55 2121665.131 2253527.236 0 1109915.001 0 1672333.726 2258277.834 0 18638628.95 3370873.951 0 2185610.187 0 1322616.016 0 2617340.669 2463390.692 1694050.808 1952147.3 0 0 7833395.014 0 0 0 1482064.463 0 0 0 0 14159647.72 0 0 4791047.389 0 3545733.898 2724983.351 0 0 0 4952261.941 0 2809992.243 3060999.236 4659310.028 2268006.291 3001729.974 0 3899622.103 1748927.219 0 0 0 0 4583061.944 0 0 0 0 1275809.448 2300136.4 1557795.445 4938678.223 5918118.618 0 0 3804100.054 0 0 0 3543929.431 0 0 4538756.955 0 664959.6146 0 2312476.251 197536.9692 5077642.402 4897236.03 0 4636769.154 6136576.116 0 2293354.088 0 6623465.107 0 0 0 18854374.31 0 1951971.34 2310145.491 1608425.042 0 3688399.181 1095773.683 3064447.526 895596.0411 2543517.512 3991860.39 3655687.943 6790232.138 1357237.587 3855437.901 0 5067105.687 0 1961295.212 0 1603016.581 2425700.81 0 0 1247733.811 3780089.184 1270934.583 0 0 1304158.077 2855175.773 2008409.04 0 3003926.25 3546290.722 0 291567.8842 0 0 6377988.687 129007.6265 0 5155065.092 0 0 0 0 0 1836588.252 994797.45 4236751.782 0 2348878.25 191485.5173 0 0 5952504.742 5528138.347 1181148.936 8831402.169 7935769.934 0 5404269.836 4603974.712 4594515.173 58920.22228 1786261.73 4201387.03 0 0 0 0 C00544;C01161;C01588;C01839;C02185;C03198;C03235;C05343;C05577;C06207;C06672;C07087;C08062;C10331;C10371;C10654;C11527;C13624;C14109;C15210;C16215;C17424;C19461 Homogentisate;Homogentisic acid;25-Dihydroxyphenylacetic acid;25-Dihydroxyphenylacetate;34-Dihydroxyphenylacetate;34-Dihydroxyphenylacetic acid;Homoprotocatechuate;Ibuprofen;Orsellinate;o-Orsellinic acid;24-Dihydroxy-6-methylbenzoic acid;24-Dihydroxy-6-methylbenzoate;46-Dihydroxy-o-toluic acid;Plastoquinol-1;(S)-4-Hydroxymandelate;(S)-2-Hydroxy-2-(4-hydroxyphenyl)acetate;L-4-Hydroxymandelate;L-p-Hydroxymandelate;4-Hydroxypheoxyacetate;(R)-4-Hydroxymandelate;34-Dihydroxymandelaldehyde;34-Dihydroxyphenylglycolaldehyde;26-Dihydroxyphenylacetate;Vanillate;Vanillic acid;4-Hydroxy-3-methoxybenzoate;4-Hydroxy-3-methoxybenzoic acid;2-Hydroxy-6-oxoocta-247-trienoate;2-Hydroxy-6-oxo-(2-aminophenyl)-hexa-24-dienoate;26-Dimethoxybenzoquinone;26-Dimetoxy-p-benzoquinone;Mansonone C;38-Dimethyl-5-isopropyl-12-naphthalenedione;Casimiroin;4-Hydroxymandelate;4-Hydroxymandelic acid;Bisphenol A;22-Bis(4-Hydroxyphenyl)propane;4-Hydroxymethylsalicylate;2-Hydroxy-4-hydroxymethylbenzoic acid;11-Bis(4-hydroxyphenyl)propane;12-Dihydrophthalic acid;Cyclohexa-35-diene-12-dicarboxylate;Lindenenone;Musk ambrette M+2ACN+H;M+2ACN+H;M+2Na-H;M+2ACN+H;M+2Na-H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+NH4;M+2ACN+H;M+Na;M+NH4;M+2ACN+H;M+Na;M+2ACN+H;M+Na;M+2ACN+H;M+Na;M+H-H2O Multiple InChIKey=IGMNYECMUMZDDF-UHFFFAOYSA-N;InChIKey=CFFZDZCDUFSOFZ-UHFFFAOYSA-N;InChIKey=HEFNNWSXXWATRW-UHFFFAOYSA-N;InChIKey=MTZQAGJQAFMTAQ-UHFFFAOYSA-N;NA;NA;NA;NA;InChIKey=YUGMCLJIWGEKCK-UHFFFAOYSA-N;NA;InChIKey=WKOLLVMJNQIZCI-UHFFFAOYSA-N;NA;NA;InChIKey=OLBNOBQOQZRLMP-UHFFFAOYSA-N;NA;InChIKey=DPXXJCMMMXZVSW-UHFFFAOYSA-N;InChIKey=YHXHKYRQLYQUIH-UHFFFAOYSA-N;InChIKey=IISBACLAFKSPIT-UHFFFAOYSA-N;NA;NA;NA;NA;NA 251.1026 35.4 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 251.1079_43.3 0 3360162.319 0 0 1303168.194 1174155.018 1178986.603 1178577.777 0 591090.8205 782250.963 1108521.483 3655342.884 733281.328 587352.5364 848275.8681 1471352.404 822296.8069 880726.8882 1803935.237 1108455.738 1576999.685 763931.203 721030.6132 464571.7111 809878.8449 1691260.196 1320158.423 703398.1433 0 1073385.779 0 950876.942 409210.3621 6919765.039 6032143.313 3054237.672 0 598801.3657 0 4195432.723 3178791.204 524541.9306 0 2603114.32 419072.5958 0 0 3653446.008 475379.8982 0 0 2292109.983 350007.7616 1050919.254 520668.5553 263335.2949 0 455650.1423 3152743.071 406473.9119 0 0 496223.8378 0 0 209873.2994 685124.8227 1047909.784 1259676.007 3520331.8 405820.8155 1831038.558 1410689.872 4415112.372 0 0 1349659.799 1534613.194 0 0 0 4546002.719 0 0 4010224.287 524737.5074 3320306.916 229467.5195 586141.8547 3525752.567 226122.7536 2277442.887 0 0 0 0 0 0 0 2321512.216 0 0 0 350806.1925 1099220.682 0 0 0 0 3494626.056 0 0 0 0 0 0 0 0 0 504578.6648 0 0 0 0 0 0 0 0 0 0 0 4902602.815 1846661.703 0 1024916.427 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1015585.902 0 0 0 0 0 0 0 2618785.513 0 4360741.906 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1325789.048 0 1253462.194 0 0 0 0 0 C09007 Flindersiachromone;2-(2-Phenylethyl)chromone M+H Unique NA 251.1079 43.3 3 251.1153_46.5 0 0 0 0 0 0 0 624758.149 48764125.62 0 635373.9682 0 2343828.325 0 3621723.832 1677744.266 172062.9784 1278250.863 0 2288208.816 0 0 0 420291.4152 0 0 4009637.141 0 3203154.424 669771.6328 740150.4042 702547.5099 1151943.331 9875687.992 3498010.164 9398487.064 1356602.953 738748.7283 0 11873805.22 154999.5164 3563717.623 551386.2916 2508717.137 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1988599.048 0 9644691.815 1010004.591 6197683.563 0 0 0 476829.9461 1608658.31 0 4088142.069 2805996.072 0 0 0 411484.8092 15502809.33 3196382.581 1367965.872 0 845746.8397 2573303.171 10772323.3 0 0 11595220.56 0 6346968.244 2844563.419 548092.2892 1244803.831 5669045.696 0 0 0 0 0 0 0 0 0 0 0 2435739.657 10503963.89 1605578.233 894815.3706 12682014.68 1085280.001 1314319.977 48599375.84 0 1490227.059 974670.9556 0 1964751.808 1064757.039 1225657.434 1148541.623 1073704.955 1401672.032 0 0 3928662.405 1645923.67 0 0 866540.0792 6871437.054 8425977.11 0 1774298.668 1434749.57 1392574.744 1152390.807 14556821.59 1071282.39 0 1472839.254 0 1051031.703 0 0 0 0 0 0 0 0 0 0 0 0 0 4413133.456 0 3595382.076 1197599.366 23877638.27 0 6784707.727 61626.32497 0 0 6021503.645 0 1548023.468 0 0 0 3803303.321 0 0 2482201.687 1671185.956 0 0 2069882.603 0 0 0 0 0 924424.4387 11693980.93 4141055.324 0 0 0 0 0 0 C16420;C19469 4-Acetamido-2-amino-6-nitrotoluene;5-Nitro-ortho-anisidine;2-Methoxy-5-nitroaniline M+ACN+H;M+2ACN+H Multiple NA;NA 251.1153 46.5 4;4 251.1239_95.3 0 0 0 0 488616.2657 502392.437 379508.6955 574291.6269 1722313.036 419247.4865 635093.0228 2629083.609 4496225.318 0 1094333.992 860003.9536 1258836.066 278071.2322 392639.1947 339988.1856 865061.1065 177325.6042 1431795.16 1562429.718 521718.2696 535955.1548 1919173.918 918568.1203 989354.1985 2058765.953 1678282.91 928307.6184 1138881.389 862977.6525 427607.5944 2234505.839 3254145.817 1443977.94 304721.4071 2164859.775 629428.1066 1466890.126 255506.0336 352482.1842 285976.4348 594372.2722 0 0 0 0 0 0 314097.5006 521694.906 644494.6039 422535.7586 564550.3254 551772.662 1180506.407 2158357.272 563649.1331 965611.3616 1537506.18 547166.6595 841090.3823 573750.803 309840.6124 1318201.509 2491524.234 1809100.178 643154.5487 1131410.983 108759.8688 229321.2011 3117215.169 344065.335 926722.588 823686.1318 844455.1354 1549532.095 822922.8561 659144.2278 1268791.964 3472354.509 479727.9165 4247771.401 1118393.303 857096.9407 692856.8064 1527888.248 512245.7669 789638.8481 943790.075 739495.669 0 0 0 0 0 0 501158.6493 513897.5196 827144.2085 746038.594 2185815.028 663457.8462 1324087.344 770071.3294 485933.085 5250791.3 928798.231 501246.9015 1691364.272 821069.1605 1103533.313 732864.5736 670432.754 933557.3123 855884.8645 793965.6467 467913.4364 575330.1424 604986.2906 1074160.539 2257155.203 511944.3181 774722.9733 674736.7894 2507522.275 1336097.885 1229959.059 961119.8513 3417629.5 545296.2578 2023724.311 638629.8463 795251.7697 557359.6649 753469.1162 597949.99 457003.4187 646181.4488 0 0 0 0 0 0 287718.7507 0 544047.2372 542103.0599 349402.8883 544248.2932 1449032.02 1192935.492 1258321.426 855428.828 644633.6152 2614706.718 962523.7745 1389924.986 1022402.986 425654.6214 617971.7565 1618137.678 213811.3993 194643.1692 0 1786521.898 1329600.933 641682.2503 215390.4711 1735237.354 1635080.557 4089679.578 955115.6043 590422.123 2056836.94 1320505.724 2748138.858 2062405.467 647027.9749 808103.9812 2871546.81 230050.0107 409134.8369 0 0 0 0 - - - - - 251.1239 95.3 4 251.1328_26.3 5438839.18 3568025.637 0 0 3616937.365 3717817.46 6387042.03 5195326.069 0 3192273.916 6623453.543 0 0 7508311.167 10784190.79 3884991.237 0 4121417.236 0 0 3690096.658 3990203.801 4188894.15 0 3458910.402 3528379.908 7088356.446 0 5539347.051 0 7644303.741 0 6167880.816 9279332.317 10121418.08 0 3431562.741 0 6856363.216 0 14251291.33 8262687.337 5900741.552 0 3589577.235 3554661.871 0 0 0 2817558.976 8646139.051 4213509.208 4134989.577 4457042.635 4304803.234 3130473.747 2838137.406 9422013.756 2371147.817 4134228.131 9256522.258 5517618.577 2548290.623 3137697.158 5910317.311 4952888.327 5231493.931 5392268.47 2691676.42 3052552.573 3968966.256 11390812.36 4079706.866 4194543.767 9369064.81 0 7319918.038 9786935.05 6502860.195 2064014.433 5684570.711 6613607.062 16425946.61 0 9545255.653 9359898.993 9577318.962 4970213.563 4196297.532 8357970.953 3432123.251 4555096.759 4013179.848 3803886.139 6650154.579 8655356.173 5894819.2 3329832.359 0 0 3777242.843 3947192.876 6794172.002 4068126.793 5205830.637 3004158.98 5238513.178 5111135.354 0 0 8224159.123 4295823.033 7211103.42 5652213.025 5206786.053 2375389.113 4977094.898 10005024.66 8087129.041 3976530.223 3969501.856 3865223.559 8230659.085 6191901.674 10165902.09 0 11873691.77 7722848.14 8303955.74 4464631.074 3456050.466 6297896.807 10679346.06 10591341.71 3167412.857 6425604.094 6019931.445 3426602.107 3313033.44 3600792.847 3692572.971 3574836.964 15397829.27 0 7332149.585 4859959.298 0 0 9384055.795 10092413.8 8986940.5 11068336.7 8695670.837 11935059.75 9958155.813 9741738.378 0 0 7205018.717 6426718.766 9961944.628 8963090.127 9565654.721 4260323.169 3172599.902 10812795.9 5950915.073 9943013.829 8700368.685 8969510.002 12088684.9 6550295.398 13135825.22 8123518.114 7765596.102 12101865.87 8088761.563 0 10843802.14 3896586.271 2329189.064 1399731.71 4059727.943 6279686.086 3400177.547 7493545.793 7869113.832 0 0 4843744.974 7541391.702 C19107 Isomethiozin M+H-H2O Unique NA 251.1328 26.3 4 251.1367_64.3 3208742.936 2205361.962 1813807.527 1976456.752 6043419.104 5400182.384 4058602.134 1840670.538 75165934.06 2186607.934 3503690.693 2937965.331 3219088.751 2452914.376 2055601.901 2358199.071 2157144.102 2642537.599 3246611.442 2149460.121 2579561.898 2164427.652 1376865.526 1962479.574 5327056.815 6031413.053 6926233.148 4501076.034 1651107.285 12488112.62 2250478.617 3093604.623 9667521.909 6105386.127 10944455.19 6657193.658 2238751.39 2250533.174 2455824.006 12235445.39 1699785.755 3714038.238 2563417.646 5852861.334 5757020.326 4686607.909 2450995.931 2369299.936 2112127.397 1855489.316 1611290.795 5099736.961 17261103.3 1074686.657 2347755.848 0 1417427.08 19624181.9 1010224.617 1850056.257 1401075.336 3870920.753 1118060.736 10818242.5 0 9229302.006 3332698.557 2147312.843 9715392.481 3885568.536 11145132.5 3417472.864 0 1415856.781 5023087.561 56287771.24 2320746.335 0 2013656.714 3157654.059 1108368.415 2504593.99 16706684.5 1297501.043 2256899.721 7450645.511 2056933.671 7145525.574 17066739.23 3264620.248 0 18050767.46 1892566.175 2400890.842 1428754.126 974192.6997 6550295.046 2104672.915 0 2569835.07 0 0 8962461.512 10846205.73 4766925.916 325494.0216 1650304.139 9455879.63 1156093.505 57268362.55 398047.3031 12944539.11 2185386.936 15102111.1 9633034.304 8720500.001 2252792.547 12934016.83 1293010.065 2057550.074 0 7032365.992 0 5850613.97 6840055.974 6802257.062 0 16854309.68 12832832.68 2566871.143 1170164.063 2151979.438 4556111.228 174889.9104 17299706.79 16452704.66 5442417.237 11443169.16 390700.6129 18633980.35 1430741.962 932665.1924 1495119.78 1028626.214 3615408.385 3724609.135 0 6307461.845 0 0 8459584.371 0 3542886.542 0 4807715.339 7798138.473 7034788.129 5269872.216 0 895424.5923 12284080.29 5287155.211 2980701.623 0 0 6772574.324 0 762894.6017 2112838.167 7683389.46 20460023.36 4488651.559 9605571.947 4025650.122 2574446.115 2536842.721 3122682.87 2264503.876 12229442.53 15808228.01 1480146.793 1191860.321 5377470.09 55214030.62 2108601.731 2600370.608 1297746.83 2504016.08 2584156.768 7009021.14 4349079.498 C03002;C17725 N-Caffeoylputrescine;Heptabarbital M+H;M+H Multiple InChIKey=KTZNZCYTXQYEHT-XQRVVYSFSA-N;InChIKey=PAZQYDJGLKSCSI-UHFFFAOYSA-N 251.1367 64.3 3;3 251.1643_253.8 548599.7903 613339.4177 466509.8976 581028.8269 917820.8701 679728.3137 529426.1769 399037.8117 688058.7485 467861.5134 671237.1311 606096.5312 561701.1313 681619.6016 442109.028 923111.7075 620099.2913 866800.1942 549770.6608 300908.2494 445916.2159 1087333.795 562135.1764 873698.2546 640905.2525 629693.6611 511031.691 681767.2744 328159.5105 663252.0352 806568.4311 399908.9783 790720.5308 653514.6075 200206.7201 779478.4306 679391.6917 733854.9884 428337.263 716473.1888 177116.9589 789080.2353 596019.9176 752061.8068 603612.245 659544.8341 636059.2279 663806.5772 568867.1049 820958.589 683128.3333 968818.8018 490113.9943 618447.3129 548329.7527 758275.5681 948633.3935 468774.7001 469540.2145 492023.4873 674089.7802 814858.251 660943.2743 809663.4525 1104352.514 1099236.315 542948.6945 556206.4939 493368.917 645920.3002 960652.103 665223.2863 364319.621 630100.7684 626375.903 431708.0131 514220.4351 436974.4753 795199.588 808170.7323 737829.264 494464.0188 453928.4085 282979.909 602293.9005 602550.5031 458125.1981 342871.6752 581660.0157 411343.9407 575543.4955 417610.0632 309516.3134 607609.5697 558742.467 648329.4582 460509.2572 773215.0487 391792.8866 614202.1331 713023.9265 600230.8094 918798.6382 720610.7341 377997.0743 798095.5252 437512.8256 915949.0913 618995.4491 745549.9722 829064.7772 443263.7224 724117.4823 642730.4627 390275.1385 834942.8618 278833.1497 610972.9558 555779.2687 454944.8933 493759.1944 830623.8903 710760.835 456969.4595 817244.0477 433657.7609 624573.9273 845272.9044 437383.7049 474873.1657 665433.2838 587588.965 407069.3345 249570.6877 627495.3798 648846.686 461352.2181 583072.8332 163298.3439 293475.2051 414629.0809 853543.2012 1125447.814 760975.2568 443593.8694 442227.1798 234041.1045 830460.74 549698.6889 407180.8859 548343.2307 833426.932 709524.828 945349.1164 222136.5652 949519.0811 530464.2239 968184.2628 759934.8311 652080.871 563943.2548 837325.435 572253.587 534485.2778 726250.0073 636159.44 320779.7916 821355.9086 423906.0652 607422.4317 410152.6274 665554.523 524058.2851 157721.0859 666389.7183 368426.6208 966591.1023 557425.8641 484937.7549 674902.6062 499405.6871 606963.213 362556.6683 959879.9426 609037.79 617205.2233 474493.1889 580267.9474 712599.6971 438254.2213 727479.215 C07020;C09295;C09689;C09711;C09748;C13453;C13456;C14716;C20403;C20405 Gemfibrozil;Arbusculin A;Ipomeamarone;()-Ngaione;Piperdial;Warburganal;Xanthoxin;2-cis4-trans-Xanthoxin;Abscisic alcohol;2-Ethylhexyl-4-hydroxybenzoate;1-Deoxy-11beta-hydroxypentalenate;Pentalenate M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=HEMJJKBWTPKOJG-UHFFFAOYSA-N;NA;NA;InChIKey=XXMVNOYKYOCDTD-UHFFFAOYNA-N;NA;NA;NA;InChIKey=UUGLJVMIFJNVFH-UHFFFAOYSA-N;NA;NA 251.1643 253.8 3;3;3;3;3;3;3;3;3;3 251.1644_12.1 241855.3471 438298.644 184921.2921 175744.2079 145681.495 149596.784 144721.1989 174971.0667 175820.6565 214725.9908 161188.6722 183632.3028 175434.086 178231.3135 213634.9747 205747.7813 157382.4667 178061.4676 177143.3625 201237.4908 184911.3754 123094.5231 206133.6306 172554.8204 168183.9045 182245.2285 168901.1516 195055.0664 180157.1344 194262.6328 192044.1793 168555.3296 164977.5686 146846.7961 172981.7789 4548059.952 201001.9244 159626.1626 204366.2963 160145.0759 166872.0168 182933.9876 128027.9857 176815.7512 174802.3027 119644.5971 146864.8264 153065.2812 125264.2946 0 369605.9101 504724.1591 446198.1079 211686.1507 286933.672 537405.9615 287315.1469 473365.2865 548681.6726 550165.8911 426770.9746 419380.6902 530738.7578 959232.0905 473771.2266 446308.6541 337067.2741 544337.7511 235145.5015 268985.3205 215707.4948 238333.2186 340480.6142 0 223836.2641 227537.7491 348756.1742 468414.2671 172815.5741 167393.3742 468593.6781 260942.6323 189129.2918 257834.6534 366592.1673 274036.0127 164171.2247 329481.2685 196421.7157 139196.8475 432648.0449 346951.1906 159862.6417 0 228142.1287 60772.48253 0 280714.7857 297328.6644 265427.2965 97962.12 0 222814.4832 0 307761.2279 319901.0928 454908.8381 488236.0747 465688.3035 344779.3984 516512.8283 517660.6653 430492.2181 381499.9815 470703.0761 322492.6539 418213.7626 364972.8282 284006.9524 401135.6475 601571.806 448719.8707 232316.8735 377241.9311 239210.6979 340376.8056 534990.4543 396256.9149 293262.7704 455810.953 376391.6814 412488.1812 410887.1611 395998.439 158929.2731 152862.7417 302377.447 245019.6037 441277.6353 164912.4801 425023.4122 0 193877.0856 309954.8721 0 128987.1845 155976.4362 202420.8705 197112.3759 187947.7846 149070.2061 61260.8152 157054.4795 178354.0312 179206.483 184572.2318 165570.1896 228201.9113 251715.2931 199818.4946 174971.1382 208289.6736 215189.0528 155835.0134 110573.8331 226729.9393 192493.8682 154408.0618 222475.5097 168076.1631 206244.1807 201496.9732 164981.0093 1178510.53 185539.1921 152923.3667 168739.725 124067.2356 207077.5478 174422.5741 149211.1396 3927820.405 225512.9199 166676.6153 190648.5203 100479.9616 200501.1411 118345.2383 140882.3621 122136.7405 100344.411 C05318;C07020;C09295;C09689;C09711;C09748;C13453;C13456;C14716;C20403;C20405 cis-N-Methyl-(S)-781314-tetrahydroprotoberberine;Gemfibrozil;Arbusculin A;Ipomeamarone;()-Ngaione;Piperdial;Warburganal;Xanthoxin;2-cis4-trans-Xanthoxin;Abscisic alcohol;2-Ethylhexyl-4-hydroxybenzoate;1-Deoxy-11beta-hydroxypentalenate;Pentalenate M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=HEMJJKBWTPKOJG-UHFFFAOYSA-N;NA;NA;InChIKey=XXMVNOYKYOCDTD-UHFFFAOYNA-N;NA;NA;NA;InChIKey=UUGLJVMIFJNVFH-UHFFFAOYSA-N;NA;NA 251.1644 12.1 3;3;3;3;3;3;3;3;3;3;3 251.1754_26.5 0 0 0 0 7465051.52 7119340.421 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6951765.149 6741446.276 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6033195.846 6360240.327 0 0 0 0 0 0 9767498.796 9893951.521 0 0 2099258.971 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9203219.24 8633151.4 0 0 0 0 628994.6561 0 0 0 0 0 0 0 0 0 0 0 0 0 9908314.892 9396953.074 0 0 0 0 0 0 8469537.131 8376062.719 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8272482.917 7957358.332 0 0 0 0 0 0 0 0 0 0 0 254723.2993 0 0 0 0 0 0 9041313.853 8534520.541 5531568.941 0 0 0 5197259.553 0 8013946.535 7892098.2 0 0 0 0 0 0 0 0 0 0 755716.5311 0 5085707.354 15266738.52 4087680.05 0 0 7990927.416 7498345.998 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8468851.389 8492381.62 0 0 0 0 C11766;C16560 Rivastigmine;3-Hydroxylidocaine M+H;M+H Multiple InChIKey=XSVMFMHYUFZWBK-NSHDSACASA-N;InChIKey=PMGUCIDDSCRAMY-UHFFFAOYSA-N 251.1754 26.5 3;3 251.1854_220.6 0 1245234.422 3138993.941 4310532.48 0 3804400.825 3031090.019 0 4035972.38 5693777.578 2839120.296 3748095.95 4558401.491 7493359.143 6204680.526 7229988.71 5467245.36 5796600.794 6193465.91 4818641.529 5610292.437 3355635.776 4805894.342 4394245.79 3303382.928 3508182.789 4895207.604 0 8302748.382 0 2209507.168 4568674.216 5341793.744 4452845.364 3265076.541 7487456.814 3313212.537 4889822.387 2735746.063 7382051.876 7799329.38 4927336.367 12556493.16 11047502.81 5093836.238 6090328.588 4989580.461 5232879.054 4181149.319 2668579.229 5584191.175 3380795.404 3261979.651 5188484.849 7735137.566 7399510.996 7356394.48 7295315.303 5264041.627 6678356.116 4177154.606 2886959.672 1111555.115 3949648.343 3106768.758 2887082.201 2831180.238 2614536.605 7199001.318 3342619.165 1839187.048 4944006.489 6592637.559 6325319.924 1813414.276 4653319.235 8237568.958 3234735.795 0 8300420.561 6974042.327 7101522.201 4087628.796 2999733.864 4948094.968 4286738.987 3195425.794 3353832.404 4823988.699 2733817.745 4495196.435 6797261.551 4117514.036 4747747.678 0 9374418.428 4177891.994 4834940.2 4853297.725 3600550.197 3615358.346 4326953.972 1973386.147 4408755.888 2705015.586 3181199.139 4328127.473 3990421.688 4649763.33 4566853.624 6734524.749 6201107.466 11114992.36 4862306.735 9840112.921 6708684.495 4698215.051 1793567.69 5217000.077 2945158.832 1467486.733 1337528.131 5899488.164 3761191.404 2455884.569 4045105.309 5045105.407 6965548.14 4416015.93 5271096.284 5814658.908 5436917.688 6652015.612 3956598.906 2969575.353 5248368.994 2952972.437 4665984.261 4395470.37 3554927.69 5551339.348 2394667.043 6602453.447 3780365.335 6359388.727 2643086.248 4738907.887 2659204.99 3772659.948 1067896.821 2109381.86 7194074.909 4958600.208 3538851.934 3919332.981 4732645.173 8808066.481 10224617.21 4000992.806 3952187.381 4786137.134 2829257.017 2807317.049 2818667.655 3731464.299 3258703.233 5510157.133 1168268.772 5975721.208 6300912.176 8695563.411 11081954.2 2221048.067 4654151.525 3519042.331 2178372.724 6455625.044 5520397.769 3528986.603 3406391.611 5541685.471 2069419.51 5559546.248 7450834.516 7386733.789 4386295.947 5035417.738 5449459.143 3829670.534 4043477.571 3333635.463 C18784;C18828 Dimethirimol;Ethirimol M+ACN+H;M+ACN+H Multiple NA;NA 251.1854 220.6 4;4 251.1854_24.8 8828587.257 12766323.4 11135258.15 11193633.43 16287312.51 17516471.85 7546330.478 7112835.631 5544086.759 6393703.39 5859861.632 6548089.207 4900217.504 5588562.373 5174222.974 5019599.995 6426503.507 6693604.647 7216998.263 5837327.649 6524222.342 5437895.756 6514303.676 5312830.039 15591670.8 16057931.56 5978023.571 4302264.111 6666551.366 1683582.588 5025752.947 8924863.27 6044485.858 6886190.317 2104678.321 1371371.75 5777853.709 5662530.717 6110685.43 5799645.138 7032375.139 7439672.14 6662805.507 8223627.316 14709179.04 15903182.47 10212716.13 10718587.4 12104043.83 11608868.53 7214272.768 9899181.881 7561779.82 8349517.417 7179299.699 7683326.675 1821209.196 8745373.598 966117.8972 3546324.217 4701091.024 7494179.949 3336033.144 4615373.869 4049047.311 12262875.29 8321567.817 6520735.675 9360398.249 8267793.962 1444558.672 10987198.23 8512292.546 9429441.768 10172181.01 9209186.729 6538470.632 6963429.708 8443930.725 8243064.392 2340984.648 6999101.606 1888101.22 5127326.931 5110652.392 3880995.337 5798245.371 9198820.598 6742020.473 5807898.245 5539761.167 7090245.291 9558008.484 8494983.199 13175847.76 11329521.32 10457504.8 8310015.523 8417440.068 8447002.961 3816900.739 3930775.358 3778137.203 8923093.112 8712638.178 5690796.041 7567702.567 5863475.247 7570370.926 6921096.83 3514588.492 3478437.87 11782677.11 5415399.996 7838209.276 6991589.428 6455023.699 4223522.427 5883026.855 3974686.335 4162074.973 5398637.196 8813655.986 7308902.35 12332898.18 5733310.702 4311159.565 10281958.2 6184891.082 12756565.63 6680512.448 7762040.919 4667193.325 9526084.215 13965875.16 7188511.378 5013289.727 5368284.057 7314114.795 4766792.511 3972107.835 5367955.849 9385872.697 10392655.26 9127587.415 9934105.915 9240413.322 8812699.098 5723309.767 3384981.735 6478511.997 3918216.44 6223630.424 4365382.888 7898521.836 4346491.827 8414376.304 11163164.17 8577047.836 3267138.776 8703876.694 3891833.888 15450305.21 5514521.358 9764608.018 4263845.871 12431730.6 3868344.698 4814531.948 5363260.946 5613063.48 5416787.238 11291696.58 7344683.399 7747434.089 12433690.11 6580497.093 6835944.693 7415279.251 7934331.679 7019858.939 8501539.529 5315586.433 7998771.765 5280777.32 2441900.032 3177531.484 8907303.961 11679134.16 6526018.709 3731372.961 C18784;C18828 Dimethirimol;Ethirimol M+ACN+H;M+ACN+H Multiple NA;NA 251.1854 24.8 4;4 251.2007_12.4 6713572.677 6122000.611 4245618.51 3657479.233 515849.2666 341368.2398 264298.4867 222179.4646 267569.2291 196537.6681 233755.7231 215332.8901 215008.7981 233570.1883 182093.9347 266492.9693 199218.5525 199036.9765 197636.097 163600.1077 179322.7902 218508.0939 363968.9031 202321.4426 316348.2353 176946.7317 210565.9936 205819.1549 188538.0335 154614.7374 170584.4476 191896.6607 166034.2283 166838.652 191540.6346 168004.3801 127441.1577 192999.3123 113381.1619 174846.7319 139664.0166 171084.8372 185510.8879 181733.1581 203266.271 280043.0745 5078953.145 4024841.951 6043364.238 7319905.77 2291105.964 2764270.063 498857.4797 692547.984 469690.5841 498335.4472 616875.1675 439306.2209 338896.4842 438347.9443 379176.954 451889.7608 362488.6441 583132.8816 530209.2459 387578.7576 427172.3104 494828.4592 395513.2873 434598.8015 346888.2063 297061.477 375867.0973 360248.1023 410155.1444 342471.0078 395394.6436 361073.7412 409010.6884 382091.3315 320688.6216 464641.2272 260159.008 262351.1797 331838.7015 271338.2926 272873.3603 296596.6368 223576.5731 294969.6962 278853.0059 292401.5151 306362.5395 309641.9747 4492581.12 2846934.952 8041707.037 4094082.02 1979407.51 7833767.084 359132.6432 578836.0892 540621.9783 517327.7034 511279.6852 551860.1051 532730.4973 528341.5341 552635.7832 525074.9721 525685.88 536373.5454 487542.341 551830.649 528243.0402 475125.9691 511145.5984 491503.2698 493554.1528 496911.231 549687.7156 504845.6689 460433.1907 488669.6516 500063.3436 515784.325 480212.3675 504411.8046 506340.5674 497972.5721 502784.0467 548956.2217 515919.3323 458689.4492 475645.1333 509514.1584 430587.075 507989.1901 501368.6183 435164.7415 488421.1155 509643.9495 2212464.094 1398258.647 4537445.239 4416248.07 923156.8332 1172223.972 431599.2324 537205.834 416466.9865 389182.233 956508.372 406265.6694 394794.5355 332428.6835 396571.788 419166.5306 394672.1478 410024.6215 362644.08 383507.5093 397719.9184 374289.1517 379653.8732 363574.4373 378166.2834 370322.9469 421903.2469 414581.7241 310148.8526 349331.1683 382307.4781 282738.906 347419.9555 350973.4085 362408.0715 366866.6327 414761.2729 329948.3151 377328.8566 372191.3766 371919.5986 388878.1924 406068.9372 450808.1477 348567.3845 581311.3635 2709482.854 5252859.874 10909328.89 C16503 Methyl farnesoate;Methyl (2E6E)-farnesoate M+H Multiple NA 251.2007 12.4 3 251.2007_254.9 893572.0678 972182.9416 966773.085 1103078.587 656881.1965 1064473.094 564313.5669 997431.747 789325.9315 457512.5193 860787.0762 393787.8554 796556.3762 807693.7886 720614.0135 821346.1619 882088.4203 598007.3579 1043494.884 814171.1583 1189313.972 208371.5858 973759.2084 888421.2082 413104.1903 1054294.215 764082.8332 1023540.977 487273.2528 872755.2899 895831.8366 344922.2242 446466.9653 739614.5516 546015.5547 927602.582 610588.685 502093.6942 716239.6013 550639.7237 478731.7889 719063.8366 821538.5752 981894.6477 549030.8444 854757.8555 470814.0374 520443.0709 676896.796 730417.3851 701207.8086 913688.7359 1635188.08 589984.8511 1141956.728 599554.9227 687487.719 698314.2293 921197.3949 811559.046 1127592.659 756339.0842 1030745.513 821572.8574 1124765.208 948013.6809 910273.546 709489.3042 841663.5184 872621.7883 845288.5268 622140.2297 561901.0018 748296.4542 970820.5489 411975.9581 563943.8738 930498.6268 345275.9276 528858.1436 838221.1355 1061799.576 655884.234 833674.6563 483369.5571 488381.716 387661.1163 734116.5561 709195.1257 726626.7468 408164.3071 706402.284 796092.735 487267.7312 793495.8063 365391.6186 555476.9716 667887.311 778006.4152 835810.6426 509340.7019 919588.6358 806936.17 374255.7284 669744.8691 1085136.04 840086.9921 545864.5322 487636.0749 503169.5389 504354.0978 1163217.975 469400.599 971426.0036 591556.3752 1135852.543 615700.2239 767733.9628 1272098.04 438161.4152 982440.3576 688539.1748 696116.0248 685103.6738 212241.5707 993591.7151 760220.4067 633619.2299 668947.2848 538489.1814 883499.0501 606180.489 756178.8057 996437.9412 871094.6321 742622.2771 398434.0282 825486.914 729659.0293 712149.4312 406511.6218 801505.3063 820126.555 498657.2391 881351.4614 781743.6469 486720.0061 238409.8393 814915.8944 859788.801 450559.1187 1116479.812 678611.58 779509.0665 744579.8944 673048.6931 1155589.429 666006.559 688807.0922 743845.7903 737374.2958 941998.6901 609327.2721 1283404.206 1105527.268 565830.439 448176.3587 705935.1962 882816.0616 932303.7612 486008.8295 1105237.703 427543.7464 823261.0739 769914.3392 571468.9017 991835.3969 809243.8897 970498.8259 870454.7513 718824.2632 303841.0562 977608.8933 321943.1537 514691.9607 359938.6644 457347.7767 408225.2186 679084.5654 682444.7155 881782.6265 C16503 Methyl farnesoate;Methyl (2E6E)-farnesoate M+H Multiple NA 251.2007 254.9 3 251.237_10 210708.8426 117506.6424 136105.7986 113867.042 117736.795 84867.32374 98783.58591 67194.62012 0 79745.78874 0 108872.9368 105823.7492 106292.0873 116049.1713 0 0 76676.03219 100109.1239 133638.2605 91066.23108 143046.4035 0 97034.37724 0 0 87824.01219 0 132221.4404 0 0 0 0 44099.15054 0 79304.22674 0 81932.17788 88448.0167 0 115050.7884 103447.1281 40913.16143 50022.99444 20530.47448 47973.04164 81557.31267 0 1643379.878 0 173214.9098 160509.6514 163501.376 82425.16898 0 156206.8497 277433.0329 0 267899.9871 208481.9445 344192.4819 254248.5342 258443.1212 446566.6587 339337.2776 47224.15693 61747.57765 25394.48986 32918.72816 209528.9309 0 113485.1153 0 248006.4636 185905.7136 403371.4365 252029.9387 191675.4683 139793.384 115891.6214 224689.5289 0 185289.6324 216467.1694 193538.9479 185092.3458 163009.9175 172289.8114 197733.5349 307819.4701 153596.4156 62369.90951 174694.3641 0 182904.2223 0 1942273.893 1796170.572 169444.9939 131675.3495 67440.7496 140591.4767 109724.3752 167398.5168 164781.6247 203281.7621 151805.4362 83914.53345 65581.213 0 145451.38 133176.9034 0 171646.615 103102.7912 204659.42 140291.6045 147605.0325 104646.8315 114406.6576 177224.1284 140429.754 120758.7952 140291.3304 157160.3754 929359.5367 125785.3551 212599.4549 137045.6386 191257.8187 145304.1849 0 142853.6753 57543.32219 0 149078.6276 127433.2817 150174.7783 155063.4628 162086.8865 97306.26696 0 124944.3972 113734.5492 0 1146155.698 92285.23456 78945.81834 114759.3481 86539.969 85966.47329 0 72925.88878 0 47501.71422 49671.65154 0 0 0 47487.96957 98999.49825 114941.2357 0 116980.2552 0 0 0 64312.11384 109435.3562 43313.71801 0 757104.2051 0 108436.8071 687910.1784 82511.18171 88795.81041 0 80880.26392 83758.73817 88711.6244 57555.58533 188728.3822 54212.88537 0 109535.234 87249.19317 0 74520.72685 771444.1176 195096.8533 C15464 ()-12-(2-Cyclopenten-1-yl)-2-dodecanone M+H Unique NA 251.237 10 3 251.6165_46.9 0 0 0 0 0 0 0 0 12184193.45 0 0 0 3797593.605 0 0 0 0 620403.4916 0 364770.2965 0 0 0 0 0 0 644044.7784 0 0 9485013.722 2850878.365 1804373.688 0 2361198.838 1283615.901 2402008.084 675011.7577 1633761.686 3572935.023 2689344.351 3091363.966 661586.8023 4423517.946 431507.5017 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3756022.619 0 0 2910065.943 1139872.774 0 2170368.475 4821675.298 3254196.081 3726571.011 0 2896790.518 7873125.332 0 0 0 357814.9622 1760220.015 2151674.905 1533243.911 0 5893823.745 1845924 1484948.297 0 0 1505724.929 0 995703.5376 1138855.507 812326.757 2416979.591 2075015.922 0 0 0 0 5447365.465 0 0 0 0 0 0 1237734.896 3585512.362 2506118.365 1032933.364 4281566.787 0 635826.7933 16451990.56 0 808370.8717 3382819.261 0 0 1728559.419 0 0 0 1733634.755 0 0 1341171.684 1069235.392 0 0 0 2403317.635 2886336.443 0 1834487.708 2709699.768 2228314.854 2572405.296 5055873.909 896512.7128 0 2288300.131 0 1953144.685 0 0 0 0 0 0 0 0 0 0 0 1528118.607 0 336775.3012 3152129.712 121117.7106 0 2460741.595 0 0 3664522.621 0 0 7265172.079 0 0 0 0 0 4071586.613 0 0 153134.0194 0 0 0 2507988.618 0 0 0 0 0 3423147.381 1504244.975 143711.0084 0 0 0 0 0 0 - - - - - 251.6165 46.9 4 251.9612_128.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 494619.8772 793492.9939 404860.7474 470660.6198 861265.2047 0 0 775348.3822 0 0 963012.6088 673209.6679 0 1499720.85 634144.4355 0 1109417.86 766549.7303 1285192.048 836812.894 825295.6202 1196095.752 933989.4999 1471558.673 1654048.158 734492.3702 0 0 0 0 0 0 0 577958.2673 441726.0642 1026147.04 657659.1099 1112161.96 642071.9994 1345437.085 912187.1845 817786.0446 0 1404032.649 902510.4415 1120862.574 925583.0647 1163303.768 1278080.571 1026528.123 1053275.821 995388.4381 1051398.588 522043.3888 421174.5467 558911.2359 1478483.668 779168.3889 609319.8544 532692.6887 1239208.462 1087512.604 1131494.804 1449485.99 1852675.943 1017374.576 1127907.657 992113.5015 797644.9859 687143.0666 1151779.563 531309.2761 785075.1836 631947.0862 560617.3787 0 0 0 0 0 0 512057.5887 366101.9729 895885.7887 854183.0849 1515254.687 1168104.077 720071.4179 1184826.775 1037653.756 1187810.006 1400077.691 823196.2203 1734200.935 936259.513 626933.0388 751007.7845 1137066.875 619748.5339 1307157.336 1242285.501 441602.4372 366427.4045 1233277.296 804896.3808 1011146.306 1257103.062 823843.8774 1344610.19 0 0 930909.9296 1071719.557 1233407.469 891629.5274 974919.0301 663503.8618 662154.3624 928935.858 901024.4026 1591603.197 689966.1043 621121.4387 0 0 0 0 0 0 402106.6117 459802.988 1144176.047 1533319.77 674774.1156 641413.9103 748685.8082 1038988.022 930889.7939 0 0 1102658.891 911235.6412 860922.6716 0 0 0 946389.3976 704764.1837 502099.5101 497976.5938 1792783.656 0 1320202.936 878160.3237 1038807.929 896983.2949 0 1358722.948 1207230.565 611126.9223 770404.0389 674176.3946 1160196.91 926060.6741 0 0 999897.0694 947064.3565 0 0 0 0 C14843;C14845 4-Bromocatechol;4-Bromophenol-23-epoxide M+ACN+Na;M+ACN+Na Multiple NA;NA 251.9612 128.8 4;4 251.9799_67.9 2877277.123 4792638.723 3020577.725 3185093.953 58749.37167 71255.84996 0 0 0 0 0 3200012.011 3386001.792 0 0 0 0 0 0 0 0 0 2735403.266 0 0 0 0 0 0 0 0 0 0 0 0 0 3145964.575 0 0 0 0 0 0 0 0 0 3861324.855 3127178.77 4412619.253 2246104.317 1637671.713 1590701.102 0 957677.7242 1948039.053 0 4359253.084 0 0 2618838.404 0 3206625.135 2707590.238 0 0 0 0 1050612.363 5059106.525 990055.0526 1888174.951 0 1197729.476 2142707.14 1616209.754 0 6618687.463 0 0 3180850.513 1235487.854 1748280.025 0 757245.847 1391228.257 0 0 0 0 2436527.215 0 0 405802.1255 460106.3143 1754324.908 2360887.727 2129527.903 1886293.49 2881805.768 2649851.172 2294050.214 1057939.949 0 0 3459706.94 0 4622376.377 0 0 2271060.765 0 0 0 1858225.996 1251724.97 0 0 1999053.279 0 0 1307942.477 1133237.302 2193543.146 6157484.296 4161942.709 0 0 0 0 1245405.135 0 702749.4284 2725275.741 858403.5547 1881207.996 0 3162802.622 0 3217251.567 0 330839.868 260976.1352 2531649.024 2622046.132 1949822.489 2711150.472 2702713.508 2657340.614 1920863.639 792513.6817 1060562.474 0 603955.1052 0 1946442.313 0 0 0 0 0 0 0 0 0 0 3393640.908 0 2060549.985 1178789.935 0 0 0 2644268.082 0 1196815.739 0 0 896426.0946 4310162.427 1978914.295 1093325.703 0 0 0 0 135249.7089 172128.1262 3151338.498 3929716.407 2947828.086 3060694.852 C10922 23-Dimercaptopropane-1-sulfonic acid;DMPS M+ACN+Na Unique NA 251.9799 67.9 4 251.9992_78.4 0 0 0 0 680088.6139 725311.7509 611299.2 491717.4285 563530.2239 898255.7919 947013.5544 1123065.081 555074.6857 623988.8264 285220.8492 794910.1582 610211.1137 443993.5887 401938.8713 123702.6174 641810.7537 1080927.914 0 742516.6647 847170.1986 679688.5556 969422.8369 333818.8291 1811781.604 516488.394 899434.0004 665093.5746 621834.3191 650479.9372 2349087.423 998047.3913 715453.3757 1182244.219 544566.0466 386882.8979 728482.4272 704986.8638 976703.0252 1142896.778 762387.9317 1081948.146 0 0 0 0 0 0 442768.5281 466541.3293 778207.9496 607403 752567.1503 837026.1652 4264596.302 1072190.156 599010.2536 650533.1754 942537.3471 924346.4165 667415.0227 683776.9628 664304.0213 531436.5792 634983.6995 778991.3036 670315.5577 737808.3059 428906.5674 438188.0465 732796.412 686984.6099 794616.4659 539773.1429 751660.0781 733377.7416 713653.5796 781136.4303 689965.4889 1106760.784 577875.4138 812899.3846 570732.3661 785707.8878 774527.8449 906421.5526 627609.226 669311.8399 665089.9953 634833.7822 0 0 0 0 0 0 326152.7534 532398.3423 1070473.277 726917.7773 223822.7528 704992.5146 729212.2241 1042407.742 930119.1508 689433.5837 885105.7084 476766.6472 1221130.372 517086.983 599234.5977 757632.5417 594992.0224 712180.2061 742564.5221 510909.3278 318774.2695 359771.3719 910326.8138 1031386.568 1110711.794 733414.9482 525333.7313 704172.2129 2188882.971 2950960.065 795736.3699 443381.1411 623343.57 630628.2447 1619775.343 509631.2652 781139.8652 658891.9784 1198714.727 822400.7621 551333.3475 631244 0 0 0 0 0 0 239286.106 173647.6292 945203.5408 569885.5974 331262.0605 539181.342 704601.3457 771097.6954 1263765.303 0 847855.6561 221428.5219 979327.6029 959841.667 0 0 0 422192.6954 368773.3087 185584.3321 209668.0676 986518.7397 1574939.474 1255994.055 331250.3755 886659.3128 989533.9537 2500965.825 967438.6137 779434.9349 2568373.847 454298.6625 983890.8344 564586.9419 1212324.331 819432.1645 1240707.169 570209.8559 441630.1872 0 0 0 0 C05720 Reduced 26-Dichlorophenolindophenol;26-Dichloro-4-(4-hydroxyphenyl)amino-phenol M+H-H2O Unique InChIKey=WWAABJGNHFGXSJ-UHFFFAOYSA-N 251.9992 78.4 4 252.0294_96.4 0 0 0 0 1047841.563 1632505.093 3373516.743 3490387.055 2680087.767 3103453.407 3337554.066 1300431.872 644774.3625 3441789.602 3951483.805 2826220.661 2666254.084 3797596.104 3426744.316 4202423.123 3317103.722 3250737.596 3090753.789 3870945.274 2087015.11 1984332.167 2926795.087 3510924.006 3741690.035 3061980.473 3214712.797 4320830.158 2076404.057 3794254.219 3849329.579 1317424.702 2284578.124 3275788.134 3868920.191 3707174.752 3461362.531 2673491.511 4532410.953 4588307.501 1772545.962 3124059.282 0 0 0 295490.9931 0 0 4008769.291 4180918.548 3561373.232 3511509.716 3223354.867 2838043.239 3335604.782 3099482.251 2787515.481 3261665.672 4111670.952 3038939.356 3127021.238 2335739.56 2469607.945 3394294.49 2311105.369 2509397.779 3036506.442 3510436.54 3876897.595 3876143.994 3125926.492 4475278.714 3423869.782 2714398.64 3063109.15 2930963.218 2503914.808 3268862.291 3379904.333 2989094.768 3747538.047 1665371.561 3154517.526 3513144.571 3845018.363 4329236.955 3698471.269 4039319.597 4001773.837 3712445.009 663485.4399 0 0 117307.8912 387704.9345 1366699.566 2880165.911 2952306.019 3332448.775 2456021.116 1914483.749 3311807.282 2616276.562 3911302.305 4308111.76 1719346.236 2688070.603 2842816.204 4168234.105 3873904.774 2774262.643 3432026.848 3107480.385 3833298.978 3647623.188 3360412.815 2814376.571 2868032.96 3160485.49 2894208.542 2792467.05 3876299.015 3165077.36 4220472.349 4221686.242 2765451.541 4610772.282 2924435.637 3867404.552 3149821.168 3955848.354 4116676.04 3997461.465 3783864.81 4850763.717 4436795.364 2925919.21 3186562.765 583068.2874 1318127.411 284284.7497 764582.6952 680510.9138 0 2562572.683 2553701.4 4037434.646 2223862.503 2676484.72 2514705.774 3609829.223 3685223.69 3365278.695 2669169.531 2603183.198 2784865.607 4530923.272 5257817.721 3352184.895 3047168.822 2516108.861 3103834.488 3701794.247 2461511.563 2486607.873 4423331.517 4145528.072 3068467.903 2515137.567 3262227.036 3751952.65 5106037.734 3825062.852 2932986.433 6149439.818 3484627.666 2890588.265 3515736.074 3711561.647 3860688.706 4665104.784 3116532.156 3292337.403 860895.5326 786009.4829 0 1611074.06 C11686 Uracil mustard M+H Unique InChIKey=IDPUKCWIGUEADI-UHFFFAOYSA-N 252.0294 96.4 3 252.0503_20.5 0 0 45925200.61 47693082.78 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44546831.56 44448427.17 0 0 66708645.47 62693035.31 3017325.679 2965414.623 3000816.068 3010533.063 3011857.036 3000265.706 3011250.996 2983735.038 0 0 0 0 0 0 2936885.207 0 0 0 0 2928108.861 0 3383746.833 0 0 0 2926167.604 3532183.598 0 0 0 0 0 0 0 0 2963745.87 0 0 0 0 0 2951039.183 63207536.67 60385393.95 0 0 59416555.97 56824457.33 1536524.56 1480583.85 0 1528897.546 0 1488997.778 2204121.189 0 0 0 0 0 0 0 0 2006592.092 0 1500099.649 0 0 1497930.318 1499669.2 1484698.017 1458344.662 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 57178124.1 58261581.16 1551113.829 0 60255376.11 61058900.28 2323079.616 2238188.66 2975591.115 2290028.995 2285723.076 2337018.302 2269429.19 2273650.117 0 0 0 0 0 0 0 0 0 0 3471082.814 0 2271406.533 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2358539.708 59943546.98 60184908.87 0 0 C04002;C04225;C04486;C04796;C04797;C05353;C11514;C11515;C15549;C16579;C17758 (Z)-But-1-ene-124-tricarboxylate;Homo-cis-aconitate;cis-Homoaconitate;(Z)-124-But-1-enetricarboxylic acid;(Z)-But-2-ene-123-tricarboxylate;cis-2-Methylaconitate;5-(4-Hydroxybut-1-ynyl)-22-bithiophene;3-Butyn-1-ol 4-(5-(2-thienyl)-2-thienyl)-;4-(L-Alanin-3-yl)-2-hydroxy-ciscis-muconate 6-semialdehyde;5-(L-Alanin-3-yl)-2-hydroxy-ciscis-muconate 6-semialdehyde;TES;N-Tris(hydroxymethyl)methyl-2-aminoethanesulfonic acid;(E)-3-(Methoxycarbonyl)pent-2-enedioate;(E)-2-(Methoxycarbonylmethyl)butenedioate;Anthocyanin;trans-Homoaconitate;(E)-124-But-1-enetricarboxylic acid;45-seco-Dopa M+ACN+Na;M+ACN+Na;M+NH4;M+Na;M+Na;M+Na;M+ACN+Na;M+ACN+Na;M+2Na-H;M+ACN+Na;M+Na Multiple NA;InChIKey=NUZLRKBHOBPTQV-ARJAWSKDSA-N;InChIKey=ASKPCVROMAYWEF-UHFFFAOYSA-N;NA;NA;NA;NA;NA;InChIKey=NWKFECICNXDNOQ-UHFFFAOYSA-N;NA;NA 252.0503 20.5 4;4;4;4;4;4;4;4;4;4;4 252.0725_45.8 0 0 0 0 4322074.717 3869161.923 0 0 739096.6275 447966.415 777052.1895 1014418.341 3287472.944 1081556.469 3854623.116 1084460.383 3996864.875 0 0 1600288.957 0 1190239.807 317930.0611 524411.6352 3208944.749 3223496.441 0 229543.8701 0 6938681.257 1003546.309 2740825.901 1029843.262 151438.0964 0 0 1516734.282 0 0 314836.0384 2624135.042 183913.0102 4097638.735 0 2936650.203 2990348.156 0 0 0 0 0 0 0 517500.6378 706399.0103 0 0 1352507.934 0 1764289.713 0 1334072.69 1224427.415 0 0 0 1003845.865 0 0 1192621.886 0 814939.724 251107.4826 0 1306283.393 0 601972.6041 1526919.807 1726643.12 743678.3066 0 0 4577728.809 0 0 0 1652983.956 6040627.055 459401.2172 1152054.64 0 0 1278049.358 1388156.849 0 0 0 0 0 0 1073813.767 339176.157 2764066.44 0 0 0 1056036.779 0 0 1195190.353 1364435.148 0 3033651.027 1584026.793 0 0 368351.2837 932333.4422 0 0 0 0 504721.4641 0 2837945.792 4518907.235 0 0 3994761.254 6042950.973 490724.2308 2780517.683 4511672.897 0 1490749.462 0 0 0 3286812.136 1594517.48 833630.3042 781468.4422 0 0 0 0 0 0 0 0 2617023.627 0 2664769.315 674580.8347 2054014.222 837126.355 0 0 0 6948706.506 776820.2073 693769.9819 0 0 0 936285.0829 0 0 0 0 0 0 716064.3736 434480.7052 0 1684166.626 414728.4665 0 633825.6986 0 0 5268214.206 270642.4605 0 734547.7498 999761.1729 847910.4565 0 0 0 0 C00818;C00879;C01705;C05672;C10989;C11638;C12021;C12649;C15418;C16453;C18790 D-Glucarate;D-Glucaric acid;L-Gularic acid;D-Saccharic acid;D-Glucosaccharic acid;Glucaric acid;Glucarate;D-Galactarate;D-Mucic acid;D-Galactaric acid;Galactaric acid;Galactarate;Mucic acid;Glyphosate;Roundup (TN);2-Amino-3-phosphonopropanoate;Phosphonoalanine;Fluvalinate;3-Amino-2-oxopropyl phosphate;1-Amino-3-(phosphohydroxy)propan-2-one;Alanylphosphate;D-Alanyl-phosphate;Citric acid monohydrate;5-(alpha-Phenylethyl)semioxamazide;5-(alpha-Methylbenzyl)semioxamazide;4-(N-Nitrosomethylamino)-1-(3-pyridyl)-1-butanone;NNK;tau-Fluvalinate M+ACN+H;M+ACN+H;M+2ACN+H;M+2ACN+H;M+2H;M+2ACN+H;M+2ACN+H;M+ACN+H;M+2Na-H;M+2Na-H;M+2H Multiple InChIKey=DSLZVSRJTYRBFB-LLEIAEIESA-N;InChIKey=DSLZVSRJTYRBFB-DUHBMQHGSA-N;NA;InChIKey=LBTABPSJONFLPO-UHFFFAOYSA-N;NA;NA;NA;NA;NA;InChIKey=FLAQQSHRLBFIEZ-UHFFFAOYSA-N;NA 252.0725 45.8 4;4;4;4;4;4;4;4;4;4;4 252.0818_65 24396215.55 15495480.63 8841917.526 8542559.537 9299280.992 5069895.858 0 5286528.513 2639550.022 1282988.44 2202725.72 2286137.57 9550246.392 2473590.463 1843369.258 10698821.59 0 2595855.982 2825211.717 16670759.62 4294768.594 4111815.885 693576.6338 3073289 4655976.969 5438127.667 1395630.339 2548441.2 2609729.164 406164.3678 3805702.58 3370220.257 6758060.471 3015732.438 5327260.629 3777030.202 2859170.209 4025674.773 1384694.286 2272887.756 2066876.689 2734297.784 4864711.854 6334888.623 5033582.008 2793834.524 7346256.13 6990262.031 10790861.3 8935789.883 3361038.735 4046949.954 1788730.045 553995.1825 4673946.728 4800670.384 5186395.753 0 1914506.58 18787401.23 1713757.555 3408202.359 19479251.36 8561858.764 4409819.644 0 8065603.118 6545457.957 1175337.753 1315418.034 12077332.74 6553240.877 10829754.3 880032.926 5688080.339 8831487.829 2162011.91 3256533.57 5793633.521 6575590.753 6187722.629 0 7017592.1 2097993.372 2899921.713 4009522.274 0 5900506.705 3853011.944 10126483.02 3886448.473 3906901.697 2591156.732 2890750.138 4933622.481 3136232.255 8597787.46 9557781.321 6499046.162 4687315.581 7903926.748 1328122.318 6043771.172 3257668.702 1338968.063 4449679.037 5598690.003 4128258.513 3372179.535 3523659.66 2799193.015 0 4244241.895 18296504.9 5010681.701 5447359.294 2420506.266 6067372.651 2050364.032 4187000.254 2676785.351 1002540.169 1649566.579 5784214.244 7468601.535 4134233.061 17864897.94 3757667.393 5437509.025 4164966.697 3032435.226 2224785.66 4402285.334 2505532.205 3148929.804 4072669.569 0 2276265.114 3678475.275 2754941.09 5650183.869 4640545.402 5662244.445 4880199.178 9482081.527 8148938.981 10987613.02 8168526.768 0 3965546.402 1586111.602 0 0 0 2242038.986 0 2304926.202 6369623.513 0 2082390.124 5950119.753 4259385.71 7384302.064 18748698.58 0 3859712.61 3076357.127 346630.2899 0 4565149.576 3458499.575 1341748.965 0 0 3756423.786 7003998.04 4478992.931 3916837.512 3464799.087 2109801.945 2549175.943 4605311.643 2738646.2 11333265.25 1339109.431 3628047.729 3059576.135 7375808.982 7689840.136 10572964.65 29201021.32 C02852;C07708;C12067;C12082;C16589 N-Ethylglycocyamine;Miglitol;2-Deoxy-2-dimethylamino-alpha-D-Glucose;alpha-L-Rhamnopyranosyl-(1-2)-beta-D-galactopyranosyl-(1-2)-beta-D-glucuronopyranoside;beta-Fabatriose;2-Oxosuberate;2-Oxooctanedionic acid;alpha-Ketosuberate M+2Na-H;M+2Na-H;M+2Na-H;M+2H;M+ACN+Na Multiple NA;InChIKey=IBAQFPQHRJAVAV-ULAWRXDQSA-N;NA;NA;NA 252.0818 65 4;4;4;4;4 252.1077_93.2 0 0 0 0 1995448.353 1854585.642 636217.1153 868811.2619 3242066.48 1355604.406 1881624.569 3906706.868 3157663.634 1390157.172 962590.5209 1817676.754 2050800.423 684510.5675 1533914.941 492302.6747 1333003.381 1650445.172 1620327.955 1733456.467 3342832.072 1585459.156 1061746.365 2008681.033 1852081.926 2741024.308 1466859.249 1849408.09 2261402.411 2686300.269 1179467.434 3498426.264 3843319.842 2292214.227 732241.5493 1724671.438 1387582.852 2362714 1029924.926 1556117.899 2084093.43 1997876.423 0 0 0 0 0 0 932974.5018 756082.0978 1897766.651 1251788.097 1340279.883 1653827.468 1423477.726 2438729.148 573838.3348 1689502.419 2791844.357 1475482.973 1532312.358 727648.2022 841930.016 1892684.14 2107747.166 1878861.154 961641.1664 1873301.078 693755.8738 584923.5699 2341397.572 4419125.752 1757833.307 1295516.079 1402623.953 2513513.556 1555492.269 1617584.948 2787325.923 2895417.634 1388170.55 4480816.905 2041467.361 1530585.212 1319056.783 2528543.062 1546858.868 2308716.03 2010867.938 1867639.749 1926338.462 0 0 623530.4888 0 0 569704.3282 568650.5755 2409801.529 1529597.934 2810704.308 444256.5548 1653523.177 814999.3801 1315906.266 5510167.045 2577200.127 1068798.035 2918804.252 1578624.875 1825831.214 1475853.173 1290654.524 1920576.368 1803838.533 1892451.564 547006.4886 526994.6914 1417888.803 1491114.345 4015752.547 2416040.039 1475307.441 2024535.802 3955789.818 3232104.525 2104014.878 1740960.738 2366550.759 1135584.557 3310563.879 1245369.831 1270020.961 1368322.875 1289591.881 1445351.677 1328441.845 1593476.135 0 0 0 0 0 0 151768.3492 316959.0141 1674082.139 537775.6276 1147416.136 1104113.516 2108600.305 1680355.194 1669788.764 1966421.723 1649435.164 2158499.219 2130555.84 2327407.449 3141424.698 2081140.517 1321091.825 2804465.771 1282227.72 216644.9548 272531.0791 2493723.747 2786975.688 1633801.487 761336.6038 2370650.492 2524640.291 4437438.22 2174686.839 1717587.575 1658543.85 2302999.735 3239853.513 2341243.03 1481243.764 2298400.867 2597495.513 1236909.294 1166925.829 0 0 0 0 C00559;C05198;C06470;C08431 Deoxyadenosine;2-Deoxyadenosine;5-Deoxyadenosine;Muramic acid;3-O-alpha-Carboxyethyl-D-glucosamine;2-Amino-3-O-(R)-1-carboxyethyl-2-deoxy-D-glucopyranose;Cordycepin;3-Deoxyadenosine M+H;M+H;M+H;M+H Multiple InChIKey=OLXZPDWKRNYJJZ-RRKCRQDMSA-N;InChIKey=XGYIMTFOTBMPFP-KQYNXXCUSA-N;InChIKey=MSFSPUZXLOGKHJ-LEISLEKSSA-N;NA 252.1077 93.2 3;3;3;3 252.1342_100.6 0 1824745.173 319257.4333 181956.493 1034987.705 951018.2712 0 15369615.61 282609.6796 318733.632 541921.2825 1768439.891 218263.8213 0 0 0 6264221.582 0 0 0 140535.8836 175559.7625 110910.6986 0 760963.5496 828193.1292 107372.8157 0 0 0 61717.13205 101367.1659 0 0 0 216493.0642 239592.6109 0 0 149072.4832 0 311885.5427 0 747920.6248 841905.2851 782650.5576 0 0 0 0 468882.9041 0 0 2129094.508 0 0 0 0 0 0 0 0 526931.2191 0 0 0 0 0 500076.8053 0 0 0 0 0 501238.6242 0 0 0 0 0 0 0 494102.9245 0 0 10992640.6 0 0 0 410836.6973 0 557892.7565 633775.9289 582973.7568 451111.6422 499778.1523 0 0 0 718421.2279 0 0 0 0 0 0 0 0 0 635168.4751 93876.67658 0 154602.8112 0 0 0 0 2493905.261 0 0 0 7000372.999 0 0 139574.2624 0 0 5721021.459 0 51784.0931 0 0 134072.7016 0 283339.651 0 0 0 0 0 313021.4259 242301.1896 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215678.915 0 0 0 0 0 217406.6513 235356.3683 164410.2041 0 562330.4258 0 0 0 0 0 0 0 C11329;C11707;C19785 N-Acetyl-ala-ala-ala-methylester;NAc-AAA-ME;Pronethalol;Pronetalol;Streptothricin F;Racemomycin A M+H-2H2O;M+Na;M+2H Multiple NA;NA;NA 252.1342 100.6 4;4;4 252.1362_26.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5218405.636 0 0 0 0 0 6954419.906 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4747521.387 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4787554.414 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9943144.044 0 0 0 0 0 0 0 10450748.02 0 0 1435941.934 1034005.39 1441220.033 3772710.208 726709.0219 1008580.684 2837281.701 674595.0404 0 0 5074773.485 2660858.999 649153.6258 672071.8003 954289.0893 1185189.796 0 2221880.754 12824708.69 803564.6463 1254479.631 1710019.464 1349666.585 0 1308012.485 4433729.644 652834.9616 7200391.253 2824750.351 0 1101608.043 326345.6538 2038207.094 1741014.497 8384317.952 1315308.98 2001372.278 2447191.805 3191889.967 0 0 2870876.962 1151245.632 C09696;C11329;C11707;C14679 Lactaroviolin;N-Acetyl-ala-ala-ala-methylester;NAc-AAA-ME;Pronethalol;Pronetalol;p-Methoxystilbene;1-(p-Methoxyphenyl)-2-phenylethene M+ACN+H;M+H-2H2O;M+Na;M+ACN+H Multiple InChIKey=PUEUPUYRYIOTKZ-UHFFFAOYSA-N;NA;NA;NA 252.1362 26.4 4;4;4;4 252.1443_10.8 756006.1765 610361.2029 497951.6981 546182.8615 506420.4304 542493.8707 550033.1793 465102.9355 523775.4314 440149.0917 533169.335 615703.3294 505912.264 538965.1436 478282.3072 554038.1795 447843.3486 538525.0162 559791.7295 403172.8055 483332.0785 469455.5726 543810.0006 509631.8192 421703.6059 541130.6982 472935.6624 489124.9636 479043.4937 427697.9503 387404.7616 320310.3102 493417.535 308082.4217 412666.3756 473313.5979 479914.4464 522955.2422 468667.5425 378568.7248 518378.289 447493.3197 397544.7024 375542.5829 451152.5435 478445.7603 416180.4849 462230.9445 411076.7608 447027.5855 473645.064 500545.5353 422892.4323 409950.6792 421886.1279 501101.8294 578076.8479 367681.3714 521160.0768 512845.0626 474121.8875 527331.0003 340366.4254 310154.6796 618155.2227 513841.3524 596596.7256 430459.26 492040.89 369928.5153 464903.2992 471183.7371 455214.0253 454815.7032 476517.312 512239.0186 590750.7916 519750.6045 559814.765 495492.6918 543739.4156 522577.9484 518682.9204 522804.4073 549833.776 467436.3435 429650.6629 474163.2381 459283.501 566970.0255 565809.6257 486204.9706 412402.9607 460489.128 388723.6327 436025.4317 482313.8192 520643.2299 491056.1978 407673.5936 342541.8149 270298.793 446053.4158 511212.6399 553704.7762 403690.7238 542184.6441 531970.8342 564075.4758 582362.3492 477227.779 453663.1834 497142.1276 517315.3647 582748.2242 550259.3461 554415.0813 473212.9579 498858.903 444176.8832 334894.7706 498099.8515 547600.4129 592295.1502 503056.0112 479306.6707 638061.4897 480568.3429 458503.8264 437998.3762 429741.3871 477423.584 453806.9649 480510.9942 396283.725 398112.3304 524854.6753 489427.4937 413657.9342 444432.4948 442181.9665 509233.2893 430955.9514 455095.2633 352232.932 515712.0624 416819.4011 499848.0271 379397.7007 449625.8812 471335.3494 475077.398 426084.6551 533745.4658 512737.5305 583513.0119 507361.2705 582137.0682 382274.269 524748.1949 599129.7093 531089.9228 461090.4591 455467.266 416837.2126 546547.5305 619988.6751 442901.6093 524483.4502 504940.9212 461906.148 436403.6253 432069.7469 538624.6211 438210.2851 416208.1404 454575.4731 444942.6531 465916.5845 469557.431 450295.4342 463656.9442 492752.9507 512008.0658 475232.8444 307591.5772 436757.8326 478344.2015 479146.9365 467115.2221 378242.3776 - - - - - 252.1443 10.8 4 252.1443_278 1401187.689 1037352.497 1028835.711 852175.9581 635231.7615 1177242.121 883104.521 1067266.453 1335030.904 1052943.254 497453.1208 1366284.762 1110470.661 765462.8801 1275563.695 398064.9744 936578.5962 1228732.58 1238018.664 1148300.74 948736.8088 1244429.307 1206611.2 1118421.428 865881.172 972731.5045 1064365.539 684912.3338 1373538.575 979548.9581 1198999.74 1238529.406 1279946.143 1299452.676 1278944.019 1226186.256 887504.0368 1013441.354 680728.3232 1329910.235 1016087.789 1581401.495 1621097.757 1534387.226 1203828.483 1011340.306 765221.6467 1054603.867 1262808.895 1063120.02 1366873.299 1096304.053 831797.9534 968520.5018 1262604.581 891314.9107 837619.5581 1547425.747 1439984.174 707061.8919 1664480.73 988726.2847 1589997.401 1299673.294 1076673.244 1206915.2 1142125.684 860217.7813 658205.898 707099.9609 1069027.608 1097494.366 1272546.827 1272715.512 1498754.848 1048083.09 793614.4092 577611.1806 882118.9478 1270303.053 920601.465 1620346.606 1058822.488 1317128.262 1324725.655 859179.4163 986727.9899 1195310.059 1172589.096 1366841.465 1370686.763 1148640.736 954725.737 1034789.129 1045434.34 852626.624 634163.3497 1282089.37 1201669.029 916399.4406 1335562.66 1439495.7 582042.7741 719904.6878 871709.27 1146702.542 758958.9681 1153291.939 1068781.968 1279884.129 1362797.244 832042.9027 658976.111 1284274.043 1074505.064 1281573.95 1327205.698 1207734.779 1614465.803 1155022.895 1375678.632 497621.6545 1561290.329 781091.5917 1559639.175 969357.7225 1204433.704 992260.3911 967063.2187 1229238.039 1212237.403 909062.2115 1115219.96 1011834.014 1151024.173 1448218.352 1226078.057 1431241.369 1026213.535 1027904.384 996261.1698 1084560.075 1296669.629 948888.1822 804126.7146 1316156.912 1206082.302 1349022.098 1119594.667 1399937.867 1141043.646 817490.4839 1183298.127 1105016.388 1514099.492 1335934.795 967735.5722 493901.0318 1316320.658 1250110.11 929902.6806 1264668.473 1504728.785 875175.166 571931.3983 1091198.866 1587012.569 1135280.223 680611.0672 1024526.289 872167.1044 776247.6887 1299873.903 1321376.874 1246688.7 954745.6318 1247671.177 1605263.188 823522.5392 1223550.479 886907.8013 1344871.796 990280.7661 748913.1402 1087553.964 706656.889 1003809.741 1132996.185 1341757.742 1123107.244 1048548.739 - - - - - 252.1443 278 4 252.1443_89.7 649218.1184 2674144.424 3146267.127 428376.997 1708144.584 1328743.482 1598780.015 2274146.92 7432280.138 1714421.64 1545000.032 2282058.196 1867853.779 1604007.693 2401370.438 1888115.4 2466528.234 2021316.467 1510885.489 2093793.453 2920842.064 1184783.143 5134962.498 1123069.208 1554756.852 1404744.954 2149933.591 2306826.913 2491449.068 978518.3584 1862743.258 1062134.118 1609344.655 1467963.354 1795278.531 1124892.707 1907942.405 1220043.12 1975448.704 1700939.402 1573130.727 1246436.295 1624316.24 1350764.354 1543236.056 1669533.023 3465943.136 2215183.98 3050759.258 2948171.385 2381588.866 1466238.59 1645627.058 3309385.992 1366412.204 2088759.948 933367.9137 882272.9049 1616529.496 2121702.958 3805464.624 1551752.021 1185722.534 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622704.0469 808186.6383 599318.7231 518235.7169 574479.9884 605159.3253 558626.2513 640586.0891 467885.628 401760.4877 488211.1394 396614.2404 1169522.511 453365.3355 512391.4078 1193192.249 975454.5846 604436.1582 403598.5655 339728.3519 1544729.814 550566.2741 460717.6468 407024.3422 402728.8104 961649.7086 712512.2361 652406.1309 1830076.358 520847.6779 527802.6853 431514.2987 426472.011 544590.8784 363680.4823 409461.4086 442683.9618 659815.7294 498043.651 395213.736 1518644.745 192728.1243 437198.5405 287393.9289 0 0 123540.3473 158847.4723 597918.0998 377265.1821 524577.866 1072210.539 386384.7226 2479086.678 583745.7681 0 954664.1072 1800475.671 620976.9321 861834.2793 557194.0306 528955.3353 487170.2383 511070.5289 350202.463 420616.4513 204664.7443 522416.746 225657.1991 363994.028 2383961.474 1299653.945 283389.144 596831.029 435026.7621 1573758.326 430893.5583 518553.8505 460824.1507 607311.5409 419023.3381 315167.8914 496681.3218 386056.94 299037.8445 518297.9106 365499.5829 770838.2379 0 0 230466.1739 262588.8827 651865.986 596174.4671 279265.5548 306188.0237 445404.2869 879081.4183 276218.4309 809963.617 307978.8823 1091232.839 0 1190442.136 703394.7829 401916.5911 909133.2342 480343.9348 1128252.129 3384726.198 0 365202.7011 522869.8785 322019.2593 474529.0162 561550.5329 1003003.618 464120.4923 414627.3609 638935.0474 561342.2535 247175.0652 533294.7324 400973.461 623801.9917 662787.7595 486088.663 407582.8206 553937.0204 1588514.672 320926.2941 392342.044 296505.4693 0 0 1147413.972 1794499.506 - - - - - 252.9172 72.1 4 252.9399_116.9 0 0 0 0 0 0 3147685.78 669559.258 983289.503 2951134.418 3254026.431 0 1854737.61 1533112.929 777753.2344 1835326.234 1387375.01 815175.8376 2196235.285 0 0 0 0 1651679.036 1701260.622 0 339479.0784 1745150.079 1701602.482 3303441.044 702589.6445 948946.8062 1599662.488 597355.8178 2247363.154 1339791.829 1303707.914 1818126.134 622620.7571 802108.3932 727342.3212 2251004.387 3752455.041 2396861.535 1275023.846 2037810.293 0 0 0 0 0 0 765480.9542 410308.8425 1387113.647 857718.1927 680152.9214 1210855.611 1081877.392 1387793.519 1176453.981 1041042.959 0 3884757.562 984676.4866 1011824.326 2506513.8 1544713.764 1670566.651 1275044.713 946209.2984 1380762.341 0 250180.1264 1250096.749 3004116.079 0 1041312.063 2019414.258 3099819.953 972693.128 1733092.446 3198247.691 2525906.286 2307058.621 3292143.314 1891132.32 2219141.277 0 2333541.356 776445.3253 1711604.554 1761227.002 1252600.734 0 0 0 0 0 0 0 0 2530198.011 0 2353308.24 0 682850.2588 2134925.6 1658429.212 1306443.259 1542184.884 1027371.808 4961015.356 1247514.218 1216042.454 1256577.654 1077213.939 1710639.851 2221260.591 1191769.316 0 0 1175678.337 1218699.815 2152575.825 2992156.298 1299845.81 2093068.284 1973855.86 2419662.294 3275204.441 2175840.764 3275230.7 966301.0437 2271817.691 1286109.016 1407127.761 1006360.791 1313042.299 1736925.405 1096421.419 468070.7126 0 0 0 574701.1169 0 0 629320.7748 606868.0496 1486813.34 841397.0962 791947.425 791612.4928 1226897.079 1235508.643 925580.8826 1438797.096 1062222.057 1397138.252 1199183.194 1158487.934 1384722.132 1321259.234 6964082.124 1445193.725 1154909.01 661607.9188 601838.4747 1305330.564 1380099.273 1330243.968 888983.267 1102196.049 961053.7608 1420252.184 1431633.027 876131.5722 1215203.308 1164519.6 1128828.123 1299855.855 1129593.399 867288.423 1307566.151 1043337.794 1020902.023 0 0 540051.5914 713036.7924 C12059;C14644 Triclosan;4-Bromophenylthiourea;N-p-Bromophenylthiourea M+H-2H2O;M+Na Multiple NA;NA 252.9399 116.9 4;4 252.9511_48.8 0 0 0 0 0 0 0 2408369.169 0 262638.9785 1918811.012 0 0 949241.3659 749007.7683 4276984.298 4482729.249 1375383.197 4635757.759 1074998.944 389436.7282 402434.7001 1252068.998 0 0 0 0 2546046.423 392735.5364 0 0 0 277090.2316 0 0 0 4038091.18 0 0 0 0 0 752232.7934 0 0 0 0 0 0 0 0 0 0 0 0 422700.2967 656645.4013 0 0 0 1148907.672 0 1326621.078 0 0 0 626667.206 0 0 0 0 0 0 0 0 0 1611854.817 0 0 0 0 0 1170004.643 0 0 0 0 0 0 0 0 2488624.637 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1596288.469 0 1044561.694 0 322287.9696 0 0 0 0 0 0 0 0 2180088.93 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2669517.391 0 87342.51105 0 0 0 0 2023033.929 1048093.189 0 0 1068758.97 2694539.209 5048372.899 3221919.254 774108.3265 1298045.287 0 0 1123500.824 7585887.844 318320.1532 357627.5821 719958.7861 1838474.975 814327.1684 1048919.686 0 988732.2966 1082640.146 246923.0145 273262.0793 1587650.494 0 0 0 0 0 0 0 0 - - - - - 252.9511 48.8 4 252.9721_71.4 0 0 18023025.89 27394745.04 14709027.47 13374253.59 0 254952.4356 2040798.891 1704002.118 4105816.264 2112255.97 2220972.123 1650992.128 275810.2517 2930215.886 413582.9038 0 1539610.415 0 1464890.265 1128501.183 465400.2257 0 10597407.67 13241911.57 0 724145.283 726924.3866 601362.2217 86884.95285 113735.4928 1276091.819 323270.3273 873735.883 786022.3172 26283.10785 454015.0537 0 0 0 833152.8195 1732204.123 846296.0224 1018945.893 3918073.394 24157603.01 22868590.96 1755124.971 732709.7382 29253391.96 19292544.88 1985597.11 1290314.545 1447355.816 683492.0701 1119609.123 467384.6887 1248782.834 1659544.545 471299.2502 630181.9058 4612287.626 0 1591596.703 1511878.588 669893.3662 1584902.68 1037023.602 2017490.355 1546999.199 1739030.186 753104.0445 999017.8594 1374683.502 2749316.326 1457192.668 549303.4663 1148975.151 1561403.04 1477349.728 1638224.434 1463915.324 2264717.887 1628896.16 1163342.178 2065345.903 1510526.694 1165225.831 1845613.019 1409719.578 1005720.063 5093048.541 4623530.912 28469643.85 22895488.98 859292.1487 265706.633 22809278.19 28352823.83 191317.6052 1339090.12 22643994.45 1116762.278 3929848.83 1243010.183 413811.4344 746902.0362 1425288.26 575845.0623 2602289.549 0 4550279.969 1675314.37 621696.5796 530351.9334 774200.7951 1248280.355 769917.5421 2082684.442 24118.56047 0 712020.0887 0 1242504.117 2376478.375 835383.1763 1074511.155 3865476.37 2062314.528 2399836.661 913741.1917 1891765.421 404383.4754 2336029.699 570131.8572 513443.4397 636613.8259 3014525.78 508230.898 3615698.79 3820135.722 20049071.35 20468775.51 472483.8955 0 25533161.2 26385766.26 0 0 999843.3267 0 0 0 1589224.861 1009637.496 885792.7936 3498949.79 734208.7218 608615.9028 2647893.538 2966056.459 14159868.75 4056897.936 4360176.763 1429654.833 951208.3351 0 0 2979868.33 2665796.899 496011.8639 0 995293.5072 1679904.414 12281291.57 1387506.434 0 4962347.01 1004743.074 447251.3547 1303336.675 446868.7165 2723472.955 0 2321381.42 1672787.191 25306708.21 21910990.25 230003.7493 0 C11146 Methylmercury chloride M+H Unique NA 252.9721 71.4 3 252.9973_148.4 203931.8664 674942.1902 1211092.289 661696.5934 797941.1864 601837.9909 318629.7752 781690.387 1038228.411 884009.9805 563559.42 334106.9605 1125598.005 1422072.905 820563.5741 705532.9254 552296.7762 726645.601 1103529.039 858527.0597 806887.6468 1068993.731 843569.7039 910415.3532 344071.502 999078.1451 482487.3635 488386.937 1332286.595 925881.5044 627831.4233 1331947.234 622093.1931 638636.5191 903850.3 713113.3624 679398.5015 1095082.792 430418.1106 775854.321 781793.8625 1025819.445 427878.5477 895929.2767 962641.5359 866015.3006 469696.3723 465171.4043 451494.251 524016.17 613097.1051 774723.8958 954423.8705 655621.2111 758086.0321 1082205.78 1129606.464 690109.4988 783901.6788 886527.443 782070.219 231757.6785 1425499.344 995610.6852 615919.0969 746828.7905 688913.5815 829010.7512 578705.0175 428010.2901 714094.0515 682191.4617 415168.49 601840.9608 952936.6095 966512.164 567436.8024 524653.7243 744347.7055 933000.8744 719690.1179 736120.5844 686554.8499 902088.8165 608865.0319 814340.0517 803405.7937 579690.0627 843442.9623 959526.4998 601489.0806 1475606.067 731268.1485 959022.8209 716727.6666 269681.3709 704568.7776 678050.5091 795091.8235 627991.9212 702615.8542 212039.3981 629987.3955 426709.7775 474372.8466 849704.8253 934121.3417 1012465.966 914827.7998 970022.073 800877.2349 618231.3888 1906732.453 778397.9775 792424.0686 646822.8992 373878.9721 761414.485 448516.3587 910565.8023 394645.675 749069.6888 874399.5617 925365.8668 695180.8032 744027.7825 569708.4813 927673.542 678833.979 1245151.802 982664.8252 854128.6608 427227.7382 811721.1717 1393003.667 568456.9078 303604.8802 902410.9877 510937.1532 768477.5856 675195.5919 707301.2421 555303.713 1078081.972 378810.0847 809731.423 585179.3098 1058210.425 704741.2909 496459.0913 654207.1954 571502.0044 462158.8978 745734.7655 941119.0991 1028033.661 990941.1388 862946.7192 530394.5301 766309.9328 484067.1538 551690.1486 1212345.448 1149877.181 1078093.641 609148.3965 862814.6034 399705.2122 655808.4927 638950.0229 1221316.954 885884.9488 627823.7908 741977.6379 1196470.336 816284.4138 723250.3252 811017.2328 481619.6965 669550.3096 611178.0761 0 1184572.397 1273905.253 1151233.688 1554923.64 705620.5905 545449.3312 514935.8699 651841.482 1383273.324 C17102 Cartilagineal M+H Multiple NA 252.9973 148.4 3 252.9973_288.3 672707.7858 1213538.052 781002.4768 638207.2917 1204146.49 1365863.264 811042.244 327244.7401 1273579.062 407214.555 1060899.341 1026320.961 1558894.179 3236880.395 2174867.272 3084563.558 1318152.552 1300133.494 1047706.712 1238600.922 1254170.615 1306476.888 1098663.517 991695.1234 1209382.728 595300.9557 1524372.468 1926888.097 1044641.794 1564724.753 1142312.423 999390.4984 1089110.599 380276.5549 864999.7594 709870.9255 373367.9975 618818.3858 1595364.718 1418486.385 1703748.741 2220357.809 1607206.483 2572676.93 1708323.086 1386467.64 1550945.883 487800.4801 518152.9085 3186177.637 2393124.437 1745706.348 1077773.832 1386306.682 1309754.148 3307876.579 549020.9291 913645.9972 920578.464 1836717.42 1031349.231 1247224.067 852077.0664 720276.0263 663806.2423 767068.1731 917986.0036 818491.7177 583240.9656 1232591.175 1592376.623 700016.9181 1794601.161 1223574.88 1865676.982 900018.345 958946.317 0 2809192.288 590608.5153 486562.3932 1096156.333 1335614.823 1222571.644 429665.1418 1353823.57 721879.2794 824304.3121 453218.9353 1438220.823 1045390.523 896875.9688 1052528.607 1612908.886 708610.756 1412261.748 695912.1891 738067.7615 1115973.352 574120.3183 656834.5241 766610.4203 799365.8366 389620.7364 1083719.651 316086.7733 1483032.001 1067051.915 1327301.478 3291905.834 1455002.677 1963664.925 1129038.935 1091151.668 994214.5804 1143228.269 1032011.324 0 928301.1764 899105.3696 1254063.633 1531664.816 1810965.495 1174905.476 421811.8403 1215726.379 1734744.911 2453895.094 1851703.56 1128411.088 2567723.506 355443.7629 1673014.652 722834.7022 470202.1377 675599.4552 326537.7026 669172.367 1315955.82 2061724.828 1402045.779 0 2700187.157 2837732.43 1788672.253 624079.2279 806736.3265 507418.6098 724942.0776 910262.0268 279512.9052 824016.7832 1525721.605 0 803859.6407 1955779.866 930894.3587 1856312.641 849663.9904 1436307.727 1023822.848 885080.8958 1183774.194 1007111.805 1096841.553 1348516.165 277661.6195 2367714.372 2132803.204 956457.9196 1653947.063 2561150.946 1065089.465 1084928.621 1901912.594 933089.994 1416190.943 1835612.936 1172822.381 929334.6961 1169329.414 963011.6272 1292297.031 3989123.974 534490.4087 1400767.142 1475424.6 1344882.919 359139.6721 1167808.808 842904.2589 C17102 Cartilagineal M+H Multiple NA 252.9973 288.3 3 253.0773_106.4 0 0 0 0 0 1829104.128 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2583503.873 2637757.982 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2137973.72 1065231 0 561834.1257 1098600.776 0 0 0 0 0 0 0 0 0 1361375.627 1924826.051 0 0 0 0 0 0 0 0 0 0 0 0 0 4523021.902 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1161254.067 0 0 1132445.989 1111643.663 0 0 0 0 0 0 0 0 691543.1976 0 0 0 0 0 0 0 516663.3992 0 3496976.155 1150413.983 0 0 0 0 654033.9086 1254240.624 0 0 312784.2819 0 2479408.219 2399259.708 0 1739397.404 4860544.715 2985375.192 3940434.796 491237.1597 2213967.216 0 4478236.851 159633.4171 847545.0187 966879.4319 1766897.96 2436726.992 2929733.286 3174985.229 0 0 0 0 0 0 0 0 1250409.954 0 0 0 800669.477 1625312.194 0 1034506.46 0 317707.2872 4501345.918 3964969.033 3642219.344 2235774.601 547864.3563 1739957.076 719463.3856 0 0 3078026.196 3443682.111 798364.9526 0 1992621.398 4680844.11 3674621.132 2796231.045 0 4808872.573 1832486.185 3192906.974 1052712.808 1258164.286 351810.754 2616575.589 1779818.83 1424987.257 0 0 0 0 C00624;C03871;C12109 N-Acetyl-L-glutamate;N-Acetyl-L-glutamic acid;L-2-Amino-6-oxoheptanedioate;L-2-Amino-6-oxopimelate;AminoDHQ;5-Deoxy-5-amino-3-dehydroquinic acid M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple InChIKey=RFMMMVDNIPUKGG-UHFFFAOYSA-N;NA;NA 253.0773 106.4 2;2;2 253.1283_15.1 192476.1426 20027.2077 14815.0843 16936.88415 697050.2403 632129.7275 19431.57721 11979.2412 0 0 58366.72927 0 0 80109.56024 0 0 0 38356.22001 25159.70564 11669.21019 0 0 27948.1123 938649.1994 662000.4179 666585.7027 0 177441.6446 0 0 0 646221.9168 0 0 59699.40789 0 0 0 0 0 12191.10019 11022.13078 0 19146.06691 591572.8199 597509.8648 6502.294072 0 5834.260602 0 0 0 0 0 0 2671612.336 0 0 0 0 0 0 0 0 0 0 0 209659.818 0 0 0 0 0 51006.96217 0 0 0 0 0 0 3343796.293 0 89957.91892 0 0 0 0 0 0 0 0 0 0 2987486.418 0 0 0 0 0 0 0 1001635.096 0 0 154160.7859 51835.76462 137038.9941 0 446253.3405 0 105991.179 0 0 0 0 0 0 0 0 139312.8067 0 0 0 147560.3412 0 0 0 0 0 2386467.558 0 4957236.893 0 0 0 0 0 0 0 0 2076991.933 1569294.635 0 58396.49962 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4552442.653 3116549.68 0 0 0 0 0 0 0 0 0 0 0 0 0 0 935660.0821 0 0 0 0 0 0 0 0 0 0 1032421.639 1765468.075 0 0 0 0 C10125;C15628 Ammodendrine;Spherocarpine;SR 12813;GW 485801 M+2Na-H;M+2H Multiple NA;NA 253.1283 15.1 4;4 253.1436_10 1692132.344 251649.8832 177165.2376 182011.3033 0 385864.8032 238147.7641 362761.4368 0 289893.2285 69084.01678 392670.0686 430772.5437 473660.7114 371787.5181 445741.1413 300104.697 253207.2457 296253.8113 364958.2334 159575.2853 0 420528.6166 321045.6729 563676.1372 350240.8651 215933.1136 416717.9796 321109.2917 408703.3076 405443.168 284782.95 386049.8171 254077.1356 259090.0383 330796.2296 145142.2542 344058.8044 0 243680.004 331689.4897 399823.9391 372566.524 391553.4935 456822.4997 367414.6985 128071.639 275028.4983 369958.1527 333400.3767 459637.7488 420795.558 527141.6647 578606.3833 773519.8208 702013.6646 0 468541.2469 565409.3713 873887.2598 237826.3537 564613.1563 441266.347 0 75188.85272 0 174136.2069 361006.8649 125371.5644 203752.3822 235405.4569 222223.5628 312550.6296 318512.1636 348628.2409 181141.8913 572333.4184 433509.8017 454411.9578 328389.2614 401911.1518 374166.5858 264538.8638 447273.235 304689.2661 337492.3172 161557.0175 282900.1869 201520.9644 321940.9275 447980.7577 275423.8286 381810.25 616207.8897 363825.8692 355482.7452 569424.7139 91015.86955 97289.21786 97887.16976 133826.9801 121665.8174 67284.01 83489.53595 203054.6513 92223.0025 140989.7702 371619.539 148721.0356 319254.7666 189985.7995 210710.1201 203200.6302 75459.76241 97465.14111 177089.1279 141916.1745 320699.5831 171124.5811 77360.29499 68984.28952 83520.4161 211987.4352 118066.8768 0 3883156.667 162592.3033 224197.2575 274600.2049 5602883.188 144436.6494 0 341484.7282 107718.2851 0 48440.57103 336627.1877 39641.13326 98512.72665 117936.8059 194456.8702 164581.7333 275440.5192 248137.7919 219276.0852 224686.4384 209819.3744 212710.6539 199126.7756 206417.2373 197398.5195 199937.5355 199169.5709 195897.6655 190184.7536 207288.2462 207555.7583 213909.9274 508787.0407 184459.0871 201786.2896 171704.4294 190765.4262 173637.5992 219895.0505 533177.9741 184437.186 181093.7035 212850.7873 213156.3957 192975.6741 5317773.311 618133.3926 159402.0586 180183.0881 173542.4427 189376.1755 175355.2823 191469.2819 214016.1603 192559.6373 197379.0519 210989.7821 216549.8059 203845.6634 206952.5973 210454.5899 179098.2709 192486.9694 204349.9758 543621.5214 C03634;C10001;C15537;C19306;C20152 Phorbol 1213-dibutanoate;Phorbol-1213-dibutyrate;Ceanothine B;Taxuyunnanin C;Trp-P-1;3-Amino-14-dimethyl-5H-pyrido43-bindole;Taxusin;Taxa-4(20)11-diene-5alpha9alpha10beta13alpha-tetrayl tetraacetate M+2H;M+2H;M+2H;M+ACN+H;M+2H Multiple NA;NA;NA;InChIKey=LVTKHGUGBGNBPL-UHFFFAOYSA-N;NA 253.1436 10 4;4;4;4;4 253.1436_258.2 222574.1952 453959.2154 637896.8823 308851.6822 672295.295 722868.1318 544432.6207 702246.6322 245848.2015 643683.6465 366719.5983 379480.0919 597175.117 834291.5152 629744.9616 674673.0642 380454.2863 424910.5092 260200.9121 628093.2455 483560.9614 118229.2814 675812.0464 563291.6317 436300.0566 553736.6846 692054.1951 240812.7159 730871.7161 957477.6177 775450.2274 416577.3495 395825.3358 633147.376 775275.5688 460912.3807 533323.0205 727970.7938 0 652027.7738 791529.2335 543463.3617 561282.3728 367008.8679 719604.7313 536802.4821 397771.5312 688383.8978 530677.6426 449611.6748 637471.1299 608771.3075 842022.3248 840262.573 1067858.991 634015.161 776284.9556 829378.5681 535370.3347 428372.1445 635470.5973 665437.8581 640183.2525 677920.3341 605478.9001 477506.071 652490.4375 678743.6803 519820.2668 412017.9538 471136.9489 537350.9922 229393.7686 531502.5298 538504.7195 437445.8955 415974.3816 362549.7364 573111.9777 641814.6314 665532.02 741347.3163 508660.2928 230045.082 169231.8249 348567.8384 313837.4204 427272.5033 495408.5566 434140.1295 385698.5697 510315.1307 577151.1637 678166.6537 484672.7997 523728.1475 368072.705 458364.4012 600403.4147 542281.5822 511509.8864 692583.0166 580054.5849 443898.9395 515990.0637 670628.5001 343344.1341 819644.6528 331817.0608 656016.5676 778303.9862 659138.5939 644752.9588 716117.9537 592478.9752 211717.0014 471036.6934 432417.2723 601810.9996 582524.0835 407304.661 279989.2641 490717.6161 731613.4716 365118.1253 580965.6336 809284.403 733840.9272 682010.7503 194255.4783 632052.4709 493005.1247 506843.8742 541759.0474 341491.2778 562549.853 702084.2148 620198.5846 207691.2499 496938.2333 573764.394 581403.2153 334279.0528 679637.5563 555663.5257 722384.433 538887.6285 573697.2859 472544.2921 561185.4168 606943.4371 698018.9461 255902.769 266162.7479 586736.2655 494966.8552 638328.1502 465702.8915 536231.4929 664940.0102 702864.3723 575883.3935 679470.7716 0 0 462115.8246 972860.3319 721721.5132 345418.167 460147.4365 512384.4161 640258.7663 725699.881 295884.6441 899731.6163 742549.1642 512512.1618 370682.9671 351276.2224 701886.1199 598815.6665 691334.1507 727449.2764 762898.5114 300363.3849 524841.1127 314995.1545 327743.8414 372598.729 281637.8093 646733.057 C03634;C10001;C15537;C19306;C20152 Phorbol 1213-dibutanoate;Phorbol-1213-dibutyrate;Ceanothine B;Taxuyunnanin C;Trp-P-1;3-Amino-14-dimethyl-5H-pyrido43-bindole;Taxusin;Taxa-4(20)11-diene-5alpha9alpha10beta13alpha-tetrayl tetraacetate M+2H;M+2H;M+2H;M+ACN+H;M+2H Multiple NA;NA;NA;InChIKey=LVTKHGUGBGNBPL-UHFFFAOYSA-N;NA 253.1436 258.2 4;4;4;4;4 253.1477_11 0 40528.54857 29010.09247 54487.31122 41797.65906 40206.76747 53641.23756 43671.5437 55555.07245 0 0 0 0 0 37387.87782 0 0 0 0 74354.06212 0 0 137477.2005 332123.5352 83595.35396 38959.30275 0 172495.8464 0 44580.2303 0 0 0 71449.89685 0 0 0 0 108151.6831 0 0 132507.3894 0 50796.77975 0 0 42507.90187 49848.724 0 0 0 0 31286.09179 241830.9795 0 268783.8795 0 323806.3699 161496.8454 207907.7073 0 0 0 0 0 0 0 0 0 376029.8491 69038.079 266419.3577 106125.9689 25159.08795 157980.309 0 0 216155.0536 0 121955.6812 0 0 0 0 0 0 290973.2946 18798.94357 0 0 94675.5896 0 86473.28177 0 0 0 0 58869.00292 20614.68674 90724.73767 70034.09362 99143.57998 28667.73586 0 0 0 0 0 0 0 45817.55779 0 0 0 0 0 0 0 0 0 110051.1224 84194.58266 0 0 214623.6512 0 0 0 0 0 138284.3848 0 0 0 0 0 0 0 0 0 56725.56679 38753.17675 0 58931.5237 0 0 51779.63867 66165.20235 66905.5441 56712.17414 0 57260.19001 63308.58867 0 0 206152.8211 0 0 0 0 0 130663.0959 0 0 203059.7025 0 0 52715.64426 56802.49564 0 0 0 0 110967.1191 0 0 0 0 0 0 0 135705.588 0 121403.6699 0 53320.20924 55063.905 58472.65792 61852.44906 77286.23298 53507.33182 - - - - - 253.1477 11 4 253.1647_27 0 1026888.873 1219235.345 979793.8056 2143439.523 2553621.489 6075435.676 7724352.262 8753606.19 8564256.469 33632851.25 11008507.35 12841054.61 8899217.485 7509114.05 8300434.802 7346152.895 8166675.873 12439657.24 7495153.75 8165987.53 11040889.79 1079329.046 23094051.36 1508780.168 1533184.339 15914355.28 15575586.37 11328122.13 3985750.815 10776011.01 15598650.47 1056761.688 9603450.495 7547639.418 4221799.094 12558208.64 9870079.166 8193632.571 17473813.95 10086702.94 14449262.44 7765017.373 8077911.846 2497511.758 1011449.432 1009711.746 1003560.677 1026712.996 0 0 0 0 0 8983604.486 4626967.796 148590.3953 11181294.26 3229644.521 11773102.18 8915176.568 9275033.994 13193583.31 6399117.248 7983300.206 12489495 11677753.31 11950951.26 20276891.18 9676937.92 13849063.08 13602967.1 0 23529.60002 10552754.88 13067387.24 14856861.37 7665366.949 15554682.16 8702605.991 8346819.783 19191389.03 9742797.948 16813454.82 9147022.053 19923251.78 7059438.997 22537889.36 5965072.449 12274757.82 5571308.13 18876677.75 0 0 0 15166.19182 0 0 0 0 0 0 9578523.482 9667492.465 23533964.7 9204982.336 11010666.4 18510629.13 20315880.64 10031975.62 8081587.757 5672180.547 10418555.95 13135402.02 16513591.63 11165218.48 8282240.243 17932617.67 15151180.84 10064921.1 0 0 10241813.34 16967371.45 8352300.068 4363264.454 9798101.11 9871601.521 13785272.25 6631947.786 13009600.67 10509430.01 14619265.95 15933095.47 9507824.901 8342906.072 3872377.64 11848458.11 12715777.74 15577833.68 0 0 0 0 0 426130.6061 436955.4632 427866.7347 404560.6466 455812.1116 13092577.03 9336242.43 5868813.504 11304404.24 11451115.9 6098324.325 398053.2059 454673.7675 16096454.07 8724706.72 15697502.26 13604088.96 1044755.17 4157428.998 11277927.49 15729268.36 18569850.18 444441.5883 446522.1189 14613204.88 10426490.93 11334525.08 13505320.54 17088518.1 19040779.15 19826542.62 16810566.3 14946376.95 9702605.063 8431108.287 8030997.862 10225105.42 15606025.61 10419389.31 6984135.308 440699.2767 769442.9363 433220.9618 422966.4032 443343.1967 360283.8856 C10926 Hexazinone M+H Unique NA 253.1647 27 2 253.18_10.8 449615.9891 539586.7869 439483.8528 463290.7308 441684.5364 418824.6295 375690.2064 375042.0092 343172.2179 377244.4001 302233.3566 402896.8476 322030.4036 404883.5521 433346.1821 482588.114 267391.7604 354170.5142 338070.866 323411.0238 332283.7567 5777700.352 389263.6496 328291.5676 294723.602 415462.9957 321846.5865 386041.4436 307486.6564 303662.3498 347809.7589 356309.1666 331914.9843 327104.439 365736.7654 16321098.7 417115.0734 341936.7165 412257.2934 259294.1325 271193.8724 344386.6629 361959.6935 206427.0766 378769.0009 336995.2798 273628.4533 310432.8522 380141.6538 437932.1427 440068.2058 432112.1626 429099.1331 457026.3173 444499.93 453046.6503 469791.279 422762.5161 396404.5752 5265604.613 418900.491 443257.2867 392227.0561 532892.5489 495767.0895 490680.9312 512288.7745 443759.1155 7257978.078 433551.0127 445748.7433 430136.1088 461493.005 456981.0704 401016.0529 426255.5736 435704.3519 455245.2364 420682.8059 437487.9008 429114.3525 430104.8474 365544.9832 426415.583 388179.1076 8092288.207 386477.003 401094.6179 401779.0794 389740.9469 341661.2229 411031.6508 436153.1184 468559.7417 408197.1408 401104.9012 397637.3465 255181.402 277413.4009 264448.1459 269104.9279 284614.1709 253555.8739 273900.4882 243512.252 248316.7838 259852.202 5196555.334 205816.7089 253550.8274 253328.2214 292139.8783 243345.9984 211846.4145 4728291.649 272104.5011 276044.1219 8686813.465 4502773.312 285907.7526 283314.4212 248843.0198 239777.0137 258030.9825 261947.6138 1931488.079 233985.6142 232607.3637 4438506.075 275043.9371 218395.9079 228729.4222 4246210.696 245413.6545 214190.7861 238272.6012 232188.5057 237372.3648 239168.9126 248008.3876 243929.4279 292790.8745 273453.0334 277207.0558 254430.8779 54358.49045 49522.18388 34090.23202 42708.98346 41709.56956 33755.28773 28406.50091 29960.97273 27537.40047 30856.39391 61153.36957 40051.36307 0 0 0 0 46197.25537 1766983.363 3621273.672 8780804.321 6439809.893 6852381.266 61738.4899 58462.71924 3700138.602 51348.37861 8073478.486 0 0 0 0 0 0 38105.17674 3594012.484 29176.25347 0 0 0 0 56247.13242 55861.61102 23306.34185 27639.07077 28273.0909 36441.80932 C09645;C16504;C17502;C17605;C17607;C17612 Cuauhtemone;Juvenile hormone III acid;Juvenile-hormone-III carboxylate;(2E6E10R)-1011-Epoxy-3711-trimethyldodeca-26-dienoate;Sugetriol;Kikkanol C;Kikkanol E;Indicumenone M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;NA 253.18 10.8 3;3;3;3;3;3 253.1801_252 303230.7241 221788.4714 554845.5748 381840.4843 757365.4421 480817.9508 465926.0081 621907.5702 499540.3916 983443.6883 172112.9948 408107.2975 401483.0842 650451.7483 361911.8653 793834.4767 501957.413 588731.691 526208.3895 778521.8147 504651.9984 402047.8334 337812.2078 459573.8191 411723.2083 573669.4779 644638.0682 398022.5742 612838.6374 689557.348 576362.0223 574609.4631 470157.6908 313154.507 729522.7543 339149.879 574941.5484 504328.0767 915152.0441 640280.1405 560584.9074 748611.1011 237240.4984 513302.2529 517051.406 376050.4204 379718.2287 400963.8182 792264.1416 545968.7265 666645.3243 361484.3227 547527.5475 582140.7129 427413.475 383069.9641 479562.5578 655236.576 461259.3519 407643.0181 582825.7685 391189.7245 716370.6665 717436.7454 842717.7297 553582.9676 608617.4091 780299.037 759683.4816 275934.9277 469807.6407 566756.9382 587518.6126 634771.7263 516791.4498 527260.2533 398790.5332 327410.0939 595483.4083 202393.8275 365207.4084 548963.8382 584802.634 231362.7372 638716.6115 511017.62 479086.1968 390386.3977 376185.6627 402964.4255 363326.5359 375429.1856 426051.8819 723341.7875 412125.3657 567559.2822 733226.7702 298194.2972 529270.6293 429385.2763 559038.9745 536263.1318 550714.6343 651966.1837 342913.5839 926632.5742 465605.5961 226745.8057 728486.6393 281938.0837 549247.4874 815773.3738 498687.9504 578433.3307 742495.3765 288594.0847 349680.8075 0 535053.3202 391463.6753 471613.3888 892146.8313 557601.9357 557755.3096 436934.6003 585844.1578 271896.8771 301394.9584 736254.5122 297900.4782 432675.5531 393520.7625 504873.9118 539496.7348 669436.2822 674490.8899 444943.6917 550946.9974 476375.4172 675584.3429 349138.5086 433004.262 387002.7272 635304.7515 271121.1524 541954.2683 697630.968 581484.5122 553343.0156 669341.2379 409830.135 524899.5326 503003.5544 828601.9553 368615.3122 304129.409 390565.6953 402793.7752 535870.9789 385640.48 459059.8162 699232.757 405825.0712 0 0 0 418358.2913 766035.5969 508423.1441 606782.9614 402568.6653 0 662135.3559 715253.2093 325784.1136 275396.5554 490381.4336 596968.6037 510604.4629 182670.5961 459612.1436 388441.1468 618692.2999 531279.4861 680878.2186 461411.8401 591036.8988 392141.0703 395280.7817 560917.1159 490295.2926 C09645;C16504;C17502;C17605;C17607;C17612 Cuauhtemone;Juvenile hormone III acid;Juvenile-hormone-III carboxylate;(2E6E10R)-1011-Epoxy-3711-trimethyldodeca-26-dienoate;Sugetriol;Kikkanol C;Kikkanol E;Indicumenone M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;NA 253.1801 252 3;3;3;3;3;3 253.2163_111.2 1021378.59 882845.4716 793131.835 994778.6121 789802.8069 836588.7146 1653436.37 789496.5902 1430361.022 1340072.276 992864.3766 1574288.988 1475451.057 968783.4507 839561.7593 999920.8191 1036726.244 1219716.144 1099727.167 1115268.81 1275860.706 855113.3046 1207387.746 1136271.064 739548.474 392360.3793 1042655.576 1192922.432 1241609.118 1499221.196 665494.8026 744566.5185 731307.2824 1386133.268 857509.7172 1366075.817 513363.985 1152446.722 837573.6357 979075.482 1122018.274 615723.1546 696034.2105 726653.6003 821395.4379 583454.1046 1015301.99 1013995.618 1260112.887 847713.4569 1561706.606 767035.413 1813875.979 1340157.009 1536635.54 1633336.626 1467907.489 1074661.593 1529279.346 1337866.316 1767190.17 1327720.176 1394735.808 1349380.03 1228983.019 1377399.993 1272740.823 1205735.787 1117198.36 977670.7643 1123019.251 856939.2025 1017026.72 1188456.285 958293.4286 870616.4492 869801.7183 873386.7161 870912.2471 779291.4976 735423.4887 813215.308 819586.6191 207842.0528 864752.869 675066.1851 572308.0543 745480.9199 811928.2693 849734.3893 771951.0472 552762.3832 671242.6112 558807.9231 659619.6007 842065.14 609714.2265 1494216.384 1225403.018 1015833.532 1089745.152 1082615.201 1143623.433 1088780.665 1858114.979 689778.2703 1121016.579 1239829.867 1245072.232 1318570.433 801461.6075 920235.3672 1027708.257 908224.851 747098.7572 969657.197 956649.6411 979279.7471 893315.2929 453458.4492 1150217.196 1177251.204 284543.9121 1010803.225 730536.9219 902681.1424 1138787.511 663570.633 1293647.229 728733.9726 915307.3678 905210.0148 565795.1637 395234.3949 1396113.063 864775.4941 924196.5541 782131.8707 733580.1254 822339.9183 878423.8713 993615.4493 1311064.267 1449372.38 1388133.49 1158550.878 1070471.222 1262276.534 425802.0278 795278.1215 1111039.225 867232.0465 1168822.709 809347.2758 1130473.341 859324.3337 1002700.89 1821508.73 998573.4653 1033167.407 1074769.913 983253.4228 1111591.697 1648880.634 0 1159231.339 1028385.303 997761.7922 966895.1937 863460.5058 1172122.808 849372.4753 863087.5873 808787.4378 1012507.724 990918.5084 936549.7603 471783.3335 712936.8062 1064903.228 861517.6467 925602.5319 1032377.833 829648.3119 1066808.334 807418.6889 838956.5406 795067.7218 1178156.26 1368683.981 963185.3457 C16795 Hydnocarpic acid M+H Unique NA 253.2163 111.2 3 253.2164_12.4 1909589.206 1310900.544 965231.7311 809633.1419 839905.6592 654092.5501 734842.3165 687458.8344 835835.156 761886.1439 743849.403 723123.6644 746434.2963 675924.8521 745845.0998 725549.3679 564859.3736 669983.1405 650543.2965 702429.9579 454824.2609 871029.4539 1075620.046 614200.4538 1080889.448 817203.1519 718391.6498 645191.9947 501006.5393 518806.9222 627330.2169 592042.9774 563152.9363 606518.5741 744410.9354 546510.9263 643946.3828 712059.0009 638504.8087 568572.913 660621.2743 674552.3252 631427.4136 674774.3659 624785.3637 783177.2976 588017.125 576260.6167 386062.9928 1136439.399 917577.4388 906848.5234 900891.2598 578375.6447 748634.1159 1075937.869 1020276.763 864956.4353 869942.411 779361.575 959505.7971 980710.6785 1194743.52 1216012.463 794901.2387 753571.1033 1012544.143 862123.1198 600721.86 622543.806 585994.7432 575412.3217 969162.6217 1061331.81 628459.1469 641169.2634 453424.7845 570180.4622 664716.1638 550823.0061 402748.7119 575402.9009 460723.1036 652569.4131 571375.0238 514582.4756 745093.7669 560559.9078 522347.126 643410.0085 518841.6341 642666.7047 499032.449 870979.1737 469295.5904 408138.3704 387626.1557 423505.0775 769697.9456 720432.4332 450448.9056 1018661.958 791421.3005 664596.4382 637500.5702 920661.7622 769187.4323 765751.4618 755636.2216 719429.1009 651469.2352 691672.6458 605435.8812 695684.0087 794625.2791 633579.6448 684414.0517 771711.8188 579967.2333 842711.1717 950881.6567 802044.4326 695986.7778 703149.6916 734083.9116 721010.4469 588499.1615 586956.4809 742615.1845 455535.6885 719995.3185 764359.5104 1525874.902 741982.7772 751340.4393 521119.9309 541442.8149 426210.339 634525.9621 704713.9986 818802.8986 856336.4363 586634.0515 554965.1905 423991.343 658429.9986 646043.1158 633407.4124 909319.3825 634243.6552 629263.8205 720262.0908 672967.6272 716149.5659 682937.2722 650370.5443 705972.4278 663220.2963 693576.4245 753907.6119 687916.5369 712053.8571 656219.6839 473257.5023 741066.4105 639510.503 633846.9101 852680.8885 692535.2537 597197.8692 562617.2041 742174.2755 640352.4462 684600.6373 643221.4375 656504.1319 657655.0346 658390.0961 678502.677 648737.9611 621533.277 594671.4696 665947.0636 445474.2317 451047.1888 699961.398 638646.3284 615840.0423 628991.0583 802494.6322 2434653.12 C16795 Hydnocarpic acid M+H Unique NA 253.2164 12.4 3 253.2527_19.8 2982682.661 2609455.959 0 0 560447.3722 586999.0909 1370983.865 1335851.526 1268684.768 1472736.015 1297797.897 1084183.613 1297969.056 880498.1006 993946.3535 1512481.131 1557212.139 1655243.831 244192.1824 1472564.474 995136.1975 869243.449 1634060.282 1346922.801 267304.1703 208041.5404 1644040.973 0 1677483.861 0 1935686.371 927562.4754 1644447.683 1550319.443 1007818.407 0 894584.8355 959370.8868 1801771.02 1248094.486 1246927.803 1569221.037 915035.3906 0 552371.1947 426933.132 0 0 2633852.215 2644217.563 145225.0319 257207.7004 640451.192 707184.9636 219306.1459 2131381.12 1861999.658 747407.5748 616063.0445 1160364.62 1641246.986 592598.5535 884519.206 1576240.961 676738.8128 594397.7936 1089139.116 1465597.348 1216477.985 2089320.646 240694.4642 0 587445.3062 796747.5961 1186194.542 1068010.474 889422.6387 1644115.745 485801.1809 387759.2338 2831486.455 1094797.745 1155671.146 1560832.374 695448.1985 990141.8749 1735811.662 771855.7107 479330.6548 1445113.786 729854.4033 170607.918 999249.013 678010.484 93793.63538 117350.7796 2301183.946 3392120.519 261697.9486 221099.2206 1203232.351 1095627.814 1704577.61 670802.6911 1200349.455 2312296.84 535231.6646 712442.0767 383537.8882 1002673.227 412114.2468 787678.4187 341816.8558 426218.8337 689022.0932 939326.1843 845702.6358 959278.2113 777470.7721 467573.5834 630641.9685 775368.7069 816982.3806 1409514.416 1290754.047 462770.8606 642803.7238 1328113.519 705512.0279 1556494.333 347510.0243 1383124.475 577579.9334 639246.001 721966.7778 807810.4295 1611290.121 1125288.585 1945732.304 483432.8986 798643.8915 1005310.282 257210.0845 342720.383 2898454.565 1517445.943 466645.1411 641395.3126 1072165.732 959771.0414 671076.6338 736687.1935 1585992.824 1535397.806 1108299.402 832387.9375 488774.4465 399538.6467 2269371.456 619789.8427 700693.0407 598106.2173 907942.9751 999272.1793 663307.4297 1023528.476 657496.957 844270.4776 870719.9727 403269.4407 1586797.309 0 438184.5957 422530.7305 814300.1103 833236.3443 448276.0188 450907.7917 1483924.346 1018989.645 484152.6154 501162.4136 467567.1821 1246383.994 1869254.134 876863.575 581228.5083 562775.7402 448488.5242 1638621.499 4654750.777 C17815 Civetol M+H Multiple NA 253.2527 19.8 3 253.2527_252.2 633681.122 1155092.863 800957.4885 859464.5879 465186.3387 417998.5293 735008.4795 571868.737 539558.9735 549130.3633 786510.2321 608383.5781 501280.5621 648747.4836 663720.6495 646115.7363 615216.2792 589229.5271 576133.4708 278357.5715 499360.291 801815.6311 585398.0571 894808.2973 650330.1609 843345.8573 929339.9121 585628.4346 568749.568 537453.1358 424703.3957 476979.5798 590524.0949 767959.8912 578355.322 818997.04 866809.7279 705422.0094 757622.8672 567979.2603 957106.7294 744651.6217 358779.4038 553941.9 369159.8641 295447.5717 672802.9682 345147.8159 396046.9581 861244.7637 518203.3836 942209.0086 927283.2787 444125.3391 491067.9694 863104.4746 414937.4586 652794.3862 863216.5755 774117.0057 666180.9848 835177.0745 749860.6928 881224.062 1364629.06 995231.5859 751516.0014 923165.8259 573151.1854 708162.3481 753870.9946 587974.423 794681.5582 416956.1489 514502.5969 575311.6761 819353.0813 446217.4046 745514.3794 394786.6605 408636.5125 403290.0259 705423.8824 646531.8748 705667.8839 540721.1129 514398.94 509308.3929 497160.4368 676540.2759 393162.5072 824792.7427 315249.7371 617666.0297 271809.3147 327747.9722 517913.9594 420499.8124 794841.511 655667.2703 460222.5994 544356.0781 507558.2614 956902.3336 718224.9932 477602.7278 686115.0811 828085.9968 332170.9112 526878.806 623677.4557 399869.6714 407787.0941 544451.5823 316766.6545 593040.2761 595564.7846 500885.6727 619008.4061 1119336.565 861197.2686 755183.8963 600080.5356 666749.8586 924621.0877 589706.646 759561.1047 346815.643 751487.924 425036.0578 352206.0979 805786.3765 577921.3023 561154.5734 720498.2395 894265.0922 736201.5105 408846.6581 510878.7751 518945.8074 501942.7773 906379.372 743155.2834 306031.6524 383609.7706 527138.7675 618864.9911 560113.675 968417.0156 554554.5943 958790.711 449109.3206 727599.7743 1304868.542 759689.7764 528461.7173 753860.6302 513208.5836 565659.7629 365825.1967 759596.5064 602545.0522 737117.4958 502499.6968 649051.3097 0 912444.7759 751095.9388 603697.2389 646031.1698 516857.2524 0 562096.4757 347714.5656 367332.3665 397921.2313 783706.5828 268923.1813 321004.5285 842181.8009 500197.1794 438331.2932 670232.6601 831010.7401 696641.5416 295881.0104 408346.1317 841404.0864 239756.1048 531219.9123 576016.9149 C17815 Civetol M+H Multiple NA 253.2527 252.2 3 253.8972_182.7 0 1377619.373 0 2562361.076 1014559.112 0 3341569.565 3213708.998 2345488.251 1203218.64 1272406.216 1707994.403 1510525.195 1652560.044 1581870.998 1560854.732 2016069.112 1857959.383 2023493.449 1313421.569 1586810.664 0 1836327.002 2125617.863 1535714.264 1582706.677 2785966.212 2643340.841 2260234.396 2076106.371 2410044.111 3028750.455 2071665.188 2411386.874 2245412.389 1773985.927 2068126.779 1994889.408 3756569.432 2532414.918 2042394.067 2569304.78 2631144.576 2253214.781 1798512.217 1906204.239 1880225.942 3377540.739 3814358.574 1694836.936 1329867.931 1002680.967 2492564.707 3339353.039 2155916.447 2968808.624 2319444.098 1713814.456 2946713.392 2938857.246 3469986.868 3186430.306 1272921.495 1691318.574 2351372.395 3170355.873 3445091.614 2545711.052 2667877.143 2194853.436 2426149.331 2465920.748 2244834.218 2060788.454 2094536.524 2233233.761 2730575.389 2112901.602 3026004.227 2252054.136 2182761.722 1924626.215 2090456.119 2211572.025 1686591.182 2337334.908 2406828.355 2992194.148 2818380.4 2213893.532 1374514.259 2115045.294 1380349.597 1451530.306 1283132.559 2092002.658 2582099.168 3249882.475 2846881.403 2326470.498 3231580.348 2073981.886 1726107.044 2998773.494 2552697.455 2242932.763 2347173.147 3193315.709 2572632.857 1801997.199 0 2047692.377 1710511.447 1917124.605 2631075.774 3315893.499 2445289.673 1734668.932 2549805.984 2134406.422 3403920.329 3146965.646 2566294.721 2739702.385 3098876.839 1280676.442 2634738.205 1751089.895 1465989.792 2214889.655 1500423.028 2016361.549 2844223.523 2933255.461 1756271.777 2460597.46 3336459.113 2176017.087 1860776.947 2026689.663 1159111.372 998709.0134 2764097.546 3127665.654 3280178.301 2372493.263 1407398.557 3066482.764 2794005.558 4017331.733 1747327.504 4202493.239 4029329.151 3569989.704 2227189.591 2111362.381 2110780.495 1811911.703 2137480.781 2152494.475 1900795.794 1953161.296 996495.2868 949696.7086 654183.2473 1875664.203 2781965.039 2446298.703 3442079.783 1677465.959 1633423.22 1218899.325 2723669.277 1728762.089 1891926.964 2442613.728 1871738.217 2259312.922 2498687.88 2386487.366 1537212.888 2489266.91 2076721.489 1762624.097 2147381.648 2024767.588 2169930.115 2560480.422 2418062.808 1539906.805 1971383.711 - - - - - 253.8972 182.7 4 253.9097_16.4 0 0 0 0 0 0 0 0 107384.5116 0 0 0 0 0 0 0 0 0 0 0 0 0 225251.999 189797.8763 122914.6156 0 0 0 0 0 0 101743.968 0 162578.0076 77000.73527 0 0 0 221689.8928 0 141335.453 0 0 0 186723.5813 168450.1712 0 0 0 0 0 0 0 215824.8678 0 0 0 0 0 0 0 233315.5591 0 0 0 0 370990.4909 172619.6615 66674.74014 0 83478.25632 146461.8815 202641.1593 134389.7629 276827.5094 66716.43904 0 0 0 0 0 0 0 0 0 124076.9954 0 233613.7348 190261.7256 127478.5979 155937.2436 0 0 0 0 0 0 0 0 0 0 91431.76642 0 0 0 0 105879.1505 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134212.1339 0 141537.3883 0 0 161335.6553 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 253.9097 16.4 4 254.0595_27.6 0 0 0 0 0 0 0 0 0 0 0 1527370504 0 0 0 0 0 0 0 0 0 4429526958 0 0 0 0 0 0 0 0 0 0 1623840306 0 0 0 0 0 0 0 0 475717726.3 0 0 0 0 0 0 0 0 55144623.99 57134607.99 39952449.57 41351461.66 0 0 4639461848 5343927.734 0 0 0 0 0 0 0 0 0 0 9335571.398 0 0 0 38280707.24 37826879.23 0 0 0 0 0 0 0 0 66992611.13 0 0 0 0 0 0 0 0 0 46007679.38 42970009.85 54692649.95 50569060.32 0 0 91436991.22 89874662.06 85240037.2 84967744.34 0 0 0 0 0 0 70784019.82 0 5967460399 66730846.31 0 0 71424947.03 0 0 986385840.2 70361344.22 0 84115936.52 84499481.67 0 0 85042888.22 66916139.58 95913346.36 0 0 0 0 0 107556160.8 0 0 0 432070785.2 0 0 0 87523622.79 87060402.62 90903784.1 89068682.77 0 0 338735872.1 348785358.7 303549907.8 304347946.8 0 0 0 0 0 476482982.2 0 0 279955972.6 0 0 0 0 0 0 0 0 302567529.9 298364262.4 0 277913609.4 0 0 0 0 0 0 237850051.6 0 0 309907673.9 256634091.1 0 0 0 312264295.1 314572506.8 349101249.3 341833527.5 0 0 C07315 Sulfamethoxazole M+H Unique InChIKey=JLKIGFTWXXRPMT-UHFFFAOYSA-N 254.0595 27.6 2 254.0624_109.1 0 0 0 0 0 0 0 0 0 1293252.285 1642685.954 0 0 1225185.388 0 1349605.985 0 0 0 678685.9843 903381.4935 0 532419.4815 0 0 0 0 0 1485152.398 0 0 0 0 0 1571646.843 1449531.799 0 1809184.12 0 0 897613.8351 0 1489867.434 1188582.564 0 0 0 0 0 0 0 0 0 0 0 596596.9459 0 0 0 0 0 0 0 0 1269510.107 0 0 0 0 0 0 1100198.68 0 0 0 1303300.054 0 810752.4137 980516.6934 0 3861430.645 1108491.157 0 783497.5918 999812.1627 1200518.504 1150017.501 0 993189.0617 1833314.069 849040.9573 1425819.342 2003119.89 0 0 0 0 0 0 0 0 0 880232.8796 0 1028721.124 865574.132 1505718.458 1172853.257 1073378.631 917159.2264 0 1202292.264 1863633.887 1559935.585 0 912131.0138 1049422.013 0 0 1202154.418 0 0 807339.9327 523210.2664 0 642889.1754 0 1755747.035 2297972.091 1299385.252 4009800.981 1644394.497 0 514506.8094 1542488.831 789107.9312 0 1128441.164 1586452.325 1945487.259 0 2322076.516 0 0 0 0 0 0 0 0 1566389.743 427989.6799 231653.1521 442491.2609 1121066.995 0 1406782.96 1237812.796 1229256.82 1045134.104 2191250.657 3568503.28 1312319.03 1216993.266 1239126.272 1898787.088 1432024.838 0 0 2044250.215 0 959412.5017 0 1444989.104 1807638.567 2501292.239 2040553.091 324296.455 2843632.748 1767644.957 0 896571.1157 1072576.522 956520.2595 1475661.866 1506127.369 0 0 0 0 0 C05539;C05932;C07456 N-Acetyl-L-2-amino-6-oxopimelate;L-2-Acetamido-6-oxoheptanedioate;L-2-Acetamido-6-oxopimelate;N-Succinyl-L-glutamate 5-semialdehyde;(2S)-2-(3-Carboxypropanoylamino)-5-oxopentanoic acid;Isosorbide dinitrate M+Na;M+Na;M+NH4 Multiple NA;InChIKey=XTOKIEIBKARFSZ-LURJTMIESA-N;InChIKey=MOYKHGMNXAOIAT-JGWLITMVSA-N 254.0624 109.1 4;4;4 254.0691_88.1 0 0 0 0 0 0 150695.1447 341395.536 948453.6423 643058.0132 945772.6367 0 2853669.358 466658.0386 510208.5744 528938.8432 1217554.416 327898.2598 717076.926 227356.035 830181.365 0 452138.6129 909300.3813 0 0 460562.2344 689803.6936 901484.4372 438112.0381 572442.126 0 0 600993.126 414519.06 1045278.52 0 0 0 320037.1592 0 0 652505.0743 721055.5357 0 0 0 0 0 0 0 0 0 0 625781.8389 196950.6783 0 489112.8773 558160.8901 1320997.982 178202.957 231469.9564 301677.9935 0 0 709322.0493 1307531.163 494523.4719 0 688982.8971 203518.1449 386193.5969 0 0 2098038.617 0 447975.2465 367997.9678 238960.5789 806659.1632 358690.7545 0 0 922002.3215 0 727187.5938 597051.8745 413880.6202 413608.627 0 0 1086457.377 0 0 0 0 0 0 0 0 0 0 695370.0016 481113.4681 583705.9338 0 260313.9819 0 0 2491825.864 0 453732.1962 429295.0915 307491.0947 0 581563.3348 796569.2222 0 0 360743.2989 0 0 533091.3312 529752.9713 0 0 0 875589.2223 909829.4473 934495.5716 782469.272 603174.4009 0 430675.1537 897682.3666 0 0 426222.1977 0 344256.4795 0 0 0 0 0 0 0 0 0 0 294751.3978 216841.6508 317474.1319 371112.7324 334129.4562 0 761264.4023 426257.163 536287.5158 1005094.688 358238.9407 0 1728303.856 0 0 976244.2504 0 0 0 729694.7283 0 0 305472.3349 1219991.256 921713.683 1517956.056 888997.3021 534006.1607 0 925596.2072 0 0 0 223349.2031 375588.0171 0 0 0 0 0 0 C19688 2-Imino-3-(7-chloroindol-3-yl)propanoate;7-Chlorodehydrotryptophan M+NH4 Unique NA 254.0691 88.1 4 254.1471_69.5 0 0 0 0 1673037.242 1576715.785 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15521409.48 0 0 2418629.557 2912549.976 0 382557.897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5987948.723 3989717.336 0 0 0 0 0 0 387077.4999 347944.4697 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 618070.4454 733852.8201 1307946.691 5071792.468 0 0 0 671170.794 0 0 0 0 0 0 0 0 0 0 0 0 2429096.21 0 0 0 0 0 0 0 738452.0928 553023.0334 744763.8909 0 0 0 0 0 0 0 16961498.89 0 570684.0734 0 0 0 0 0 0 0 597860.4576 533952.1555 0 0 0 0 0 0 0 0 629465.2306 0 0 0 793629.5714 0 0 0 585504.6177 0 952856.8381 1171301.441 0 0 0 0 0 0 0 80676.29237 0 0 0 0 0 0 10972029.28 0 0 0 1382016.837 0 0 968866.455 0 1951069.563 0 0 138441.9964 0 0 0 0 0 0 0 0 0 0 877274.2578 0 0 0 0 819269.1314 901035.2397 699296.8923 0 0 0 0 - - - - - 254.1471 69.5 4 254.16_18.1 0 0 0 0 0 0 0 0 607865.6556 1667087.412 0 0 0 0 0 547055.7766 0 0 0 0 548698.3317 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2234718.744 0 0 9656405.707 0 0 0 0 0 0 0 3583607.714 4943795.4 407066.4852 0 0 0 1283023.409 1452705.397 554317.9764 1755393.895 0 82326.48491 191609.3509 55752.24752 522075.1016 127479.3443 0 275324.7555 314838.274 253876.473 3934152.125 221275.5301 4599003.775 2453873.26 116504.7879 133519.0705 2126731.963 2844376.81 614279.9766 0 2874824.693 181955.4614 130127.1886 179159.7397 143170.1699 232016.6447 204263.1075 172010.9322 130265.7656 2254797.596 117599.4534 124726.4047 113181.7294 110398.0982 0 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1629290.799 0 768503.1937 0 1120384.981 915691.4113 0 320648.5586 590461.7985 0 872171.4343 0 0 1428589.994 0 0 191538.0725 0 1233260.338 0 0 1162614.779 950946.0126 0 500827.9058 982470.4125 2223894.949 2107615.879 0 0 0 0 0 0 304422.2761 0 0 0 788286.822 516316.8568 1065166.661 0 1013358.872 875455.556 785684.7148 974342.1426 1022609.001 0 0 1305344.046 1086713.327 1250836.501 785530.3367 892257.6547 913806.6463 623399.1978 805846.3962 539981.8042 692213.4501 1114177.974 1384090.34 1017901.865 1096602.125 1414232.656 1972815.95 1018908.81 971565.1975 1808048.295 1273427.544 1346680.166 2281764.343 1532993.558 1271420.397 1131480.407 0 1234586.815 982294.9376 1062812.86 661919.546 0 0 1032250.422 0 0 0 461381.1521 446870.9402 2118831.216 783807.1608 1624166.641 1237916.936 769340.1724 1413036.748 1269381.986 960839.4502 0 897335.8575 1698086.91 1794924.964 1137013.223 1496112.698 1303621.475 1003261.625 1388468.332 1259116.122 397391.7663 340147.7325 824304.6431 865243.7554 1795199.025 0 0 1680306.6 0 0 2051047.257 1104404.946 2344879.125 702057.9799 1057843.037 525742.948 1352641.166 1222377.037 504706.3199 1083582.556 0 0 0 0 0 0 0 0 367530.7914 371150.2461 1307338.879 572969.691 656956.3783 552631.4996 1121650.575 455325.639 1312433.451 1910829.171 1311412.437 1728254.667 2092707.247 2192820.143 1627937.473 1800545.749 1134053.746 0 1353661.312 454074.0726 400978.1296 0 2377539.303 0 523060.421 1493437.372 925923.3269 1570892.398 0 1209153.454 0 1624251.033 1305786.116 1846198.325 982808.8142 818428.8 2151103.175 885999.3796 725700.8781 0 246839.2883 0 0 C07100;C19057 245-Trichlorophenoxyacetic acid;245-T;Tricamba M+H;M+H Multiple NA;NA 254.9369 117.8 3;3 254.9487_289.3 0 438551.3407 282666.5618 145210.5013 337690.654 0 1693357.524 1675624.292 1097209.832 864759.9514 1547262.551 1718567.127 1643608.035 1587138.373 1218678.438 1484623.923 1459539.819 1533993.42 1343700.038 2254676.147 2004234.029 1471863.776 2436576.228 1334024.375 1343642.676 1406804.848 2167162.774 680306.0655 1683204.032 1081555.926 1673723.752 1956306.753 947252.3398 1975596.057 1371117.669 2066488.007 1781976.512 1916613.792 2080529.06 2294541.196 2301523.141 954418.0202 1291593.146 1279715.279 1077762.125 1342073.5 535676.7538 0 0 470144.8858 335837.8669 344103.4166 1596229.698 2281412.257 1535495.379 1843387.107 0 2145055.179 2083301.682 2218676.865 2678580.195 2101816.165 1579769.356 1114892.327 1916047.037 2328204.108 2152836.585 1877600.746 1959105.62 1555018.699 2233833.639 1934824.955 2281945.659 2314955.606 2226342.066 1570439.996 1551741.272 1693176.28 1584805.648 1268390.923 1243713.609 1426238.648 0 1502129.604 1430650.37 1320246.688 1499903.876 2052850.158 2192674.075 1537827.923 1969174.394 1656852.166 1370266.028 1204515.113 466876.9837 396092.1243 569110.5019 1086535.902 487504.1416 353843.1281 1855433.422 2541332.532 1327069.609 1997973.726 1695392.741 1870539.489 1757411.007 1881998.765 1375064.365 1136566.877 0 1311648.97 894604.7498 1086996.362 1599224.6 1582449.935 1830941.599 1718133.49 1815256.951 1913041.054 2729842.563 2848734.875 2154838.85 1873682.718 1136491.032 1259093.755 2082470.805 1216488.37 0 0 1124639.267 1303306.813 1198677.981 1779184.003 1269727.021 1922239.89 2028811.689 1736539.037 1461392.922 0 1284089.763 1142232.896 547949.5496 427452.0517 397644.0103 416014.8425 560938.5034 0 1357073.257 1947291.462 1189418.502 2543287.134 2394144.668 2281583.342 1844318.502 1150508.136 1183649.327 961546.8752 1757183.473 1487101.053 1547323.61 1247721.633 743796.8279 0 1211056.638 1176315.096 1745316.099 2658710.426 2606238.057 0 954532.9041 1198847.923 1912423.901 1439467.164 0 1304581.227 1447431.728 1482518.402 2395156.376 1621929.901 1705765.924 1490654.703 1369696.983 1230624.694 957654.0146 1247004.129 1377233.982 488949.2455 582606.7234 521809.2619 1299671.921 - - - - - 254.9487 289.3 4 254.9869_116.8 0 3818470.287 1867292.7 2475115.044 87896761.42 49321458 32607316.43 63791584.63 3113439.192 125740999.4 104128155.2 87434303.43 80080154.9 45777337.84 40645429.9 116291087.6 73677278.05 31643373.96 68916844.43 45203050.02 71137063.2 145011186.9 37662678.83 39257134.73 104812176 95452292.03 49807056.81 53972591.13 81531420.24 46347569.6 67569141.43 55188748.94 101154412.3 58009561.41 79390321.22 76400753.42 69367755.25 72880186.92 39797345.55 44617388.71 48633735.06 102673973.1 111088852.9 85077371.75 109981449.5 113278737.5 1384344.883 1086052.278 3100746.046 546410.9467 0 0 26103784.03 28095872.91 78720875.83 32296982.47 41308545.86 55155583 56679788.62 58974769.41 20695373.06 35024716.03 78388670.75 29563925.85 59192886.27 32514798.56 39546273.75 54676234.59 54883134.56 55130370.32 39869682.32 72678735.2 15606799.72 13768821.32 49581933.92 111295380.7 55925497.88 22923054.04 51331205.54 80434477.68 33125831.18 44936379.18 105167574.7 159899808.8 60363188.09 147879366.7 92670407.03 65035659.6 50190558.91 158091397.9 44552693.44 79734263.5 110198070.7 99582071.18 0 0 0 5252295.674 5107537.626 5097610.271 13835535.19 13876180.21 92348067.15 26031596.01 71933319.14 40124252.31 46390043.22 50900656.37 60517976.19 40987843.04 67821652.75 32411594.36 127917236.1 60841906.83 29701464.17 42532377.48 37471396.11 48783726.93 63236299.59 50233527.28 12343413.11 11170291.22 56472469.14 44841825.02 113889600.9 120238002.9 49509212.25 69972971.65 208009492.9 155441756.5 134982978 63497314.11 104356676.2 41575137.24 113809529 41221501.8 41087209.31 48366550 64802156.41 62009278.72 53474211.22 55113934.86 5131571.157 4667119.895 4804999.057 8015643.391 8082622.424 8140541.433 12043467.77 12704480.7 69555681.67 16927942.22 20231357.84 18594265.78 55598581.48 94183435.25 48517640.42 69412551.09 38328911.9 71396221.18 106643079.7 141884666 112772371 76305192.97 51481568.32 78771840.66 40883943.87 12321848.11 11617242.29 111830734.1 110939431.4 53357039.17 18350761.09 76770622.5 109889028.8 178734700 82639453.7 44600176.96 114328980.6 62085692.65 82172325.61 63596213.29 43432489.39 30076704.81 60728117.31 50626749.18 49088330.14 9163828.838 8676992.677 8465940.599 7577965.352 - - - - - 254.9869 116.8 4 254.9998_70.8 2338064.77 735660.8 1119447.015 1148055.58 9266902.274 9186465.128 1764499.035 2590798.256 3186527.157 4411029.757 4583844.454 3093902.637 2719147.82 4482534.464 2341022.186 4501655.392 3177185.816 2261381.424 3127398.319 2671189.349 4102884.605 5918963.472 3923330.631 3149266.751 8612463.931 8826813.763 2353605.611 3320352.022 3935908.916 3208940.292 3278705.72 3395571.76 3300756.647 3065984.642 3859107.762 3392683.529 3218681.538 3655514.471 2661243.545 3448410.492 3220920.967 4936740.907 4714679.773 4604537.374 8635691.657 8754777.419 1129313.995 1131813.673 739868.698 1132686.349 4629341.897 4794761.752 3788522.039 3693077.706 3262399.117 1654328.789 2548188.423 1991162.031 2597492.685 2542799.399 1487603.905 2997708.148 6461468.901 4147840.068 4011001.656 1687492.65 1480992.231 3921853.111 1926957.797 2237030.236 2484265.107 4071174.05 3384833.61 3375452.454 3233000.994 4653970.915 2884561.764 1842641.771 2546721.598 3034354.457 2075343.524 3120064.41 5122381.559 4301519.401 4204891.534 3011778.993 3659740.196 2768913.777 4051317.693 6982567.876 3815157.791 5261853.736 11979783.53 11522937.98 4376019.261 4405065.939 1012370.009 87824.70887 1106208.149 1015842.587 2706219.166 2699320.646 4027925.635 1142782.632 2605487.331 3328620.299 2644564.558 3180241.606 4884663.481 2670332.854 3729178.269 2458331.99 7562450.212 4853862.236 2035004.983 2453355.081 2297299.473 4789657.81 4732746.424 4066858.84 2436241.036 2352655.749 4371602.482 2772588.976 3294127.141 5187716.397 3509076.268 5281061.605 5886512.61 3456942.85 7180289.602 2780298.394 4048320.259 2262157.372 6630526.909 3800926.235 3461055.623 4701649.288 6365622.638 6672620.207 9428381.505 8945877.977 729311.933 798442.8323 52346.36819 322117.3699 401816.3057 368234.3205 1400178.065 1443573.477 4778478.619 814332.6705 1628160.79 1603442.949 4930984.264 5197638.172 3846632.47 4567629.853 2230079.938 3041707.854 7186272.574 7382661.332 5640008.808 5198872.275 4113161.859 4995804.19 4019896.378 1315717.689 1315314.79 6259786.131 5909259.378 4808813.436 2035669.895 5080301.063 7188210.499 5398964.058 6725964.686 3377647.574 4156866.244 5645608.251 6248831.991 4506067.472 3799472.131 4848127.613 5334754.205 5560755.352 5509334.871 365721.7455 413656.7528 345714.1775 2275132.032 - - - - - 254.9998 70.8 4 255.0617_99.3 11637493.95 14843127.26 8513436.966 8681270.14 9335158.06 21474999.01 8809283.857 8514129.861 8634372.088 8785819.74 9213349.799 12497399.72 8726346.042 9324630.499 12587356.6 9036240.718 24328387.64 12895202.36 12749323.85 12274641.3 16211947.45 27686708.11 8409017.31 15124718.88 9227859.096 9793361.612 12622977.19 15427695.5 9510013.659 14584545.38 20601060.12 14546096.62 10450379.93 20527355.46 9302551.753 8152519.563 9207109.552 9097703.399 16317181.98 14639111.81 14985961.72 12931696.92 9628132.768 18288678.73 30927773.38 9640386.07 13429321.72 14157932.48 16575087.31 6754753.464 7868891.293 8360543.076 8941091.288 8680328.039 5914658.26 4756562.94 2549286.278 7614839.049 7470513.4 8566074.074 3612612.494 6387382.129 15533012.11 7664137.011 12027346.52 6853309.607 7052842.764 13020684.81 10580319.97 10376638.83 9599328.606 14001828.51 9672287.552 9548451.013 12400252.38 23773740.31 12562245.54 7965163.861 12123160.14 14487298.58 10169083.32 13768793.7 23062880.34 18034758.9 16147566.05 22290265.83 14799760.29 14938100.23 16967243.94 24696686.08 15063427.61 21441838.75 48706710.52 47140403.91 13165950.67 12343932.92 8927375.281 2106967.2 2415909.672 2425440.528 5111360.612 5094889.747 14614587.4 4608380.559 13345234.62 9314970.994 9664252.111 12436804.77 13945852.12 11885565.55 13809361.05 7064045.939 29575709.24 15408022.66 6601892.196 10988866.56 7745289.882 10557982.37 14806055.83 11682807.95 4767028.041 4260088.374 15291945.23 12766497.01 19523119.42 26690953.28 12289102.25 21696280.23 32472641.95 23642305 30329995.56 16966407.47 24207105.61 13004931.61 33811605.3 13881717.58 10201463.33 19457727.19 24856295.07 29666693.25 33466400.7 31206521.18 3269103.106 2891086.295 1088031.975 0 1825706.922 1673586.807 3779749.385 4128487.738 18140646.54 3405323.806 5360128.034 4785465.831 16977179.69 21834952.82 14994419.53 18402034.57 9449406.166 13800288.02 29352356.19 30970169.32 24469612.15 19695610.16 13866523.63 21707941.15 11450854.11 4381039.48 4032858.024 27226068.14 24817339.15 17555921.24 5192947.9 19272277.45 29617787.01 32026770.64 25799764.51 12352834.34 30013861.95 20049474.08 23591773.26 17280626.42 15280783.28 13294561.51 20334968.57 21064347.82 19651722.79 2365908.851 2075341.689 0 6320153.212 C03458;C09930;C19721 236-Trihydroxypyridine;Goniothalenol;Altholactone;5-Hydroxypyrrole-2-carboxylate 2M+H;M+Na;2M+H Multiple NA;NA;NA 255.0617 99.3 4;4;4 255.0975_64.1 815486.2316 0 0 0 1994438.798 2213283.787 6709958.788 6088767.312 6551053.376 4082181.197 2920887.423 7752119.854 21679178.59 4677661.988 6361464.814 2836574.617 7661409.574 5325632.866 4404933.586 4959080.579 2967890.038 0 4973726.116 7242401.535 1985728.322 2424714.868 3619837.078 2854718.452 2258813.795 8496252.901 6796074.429 5878764.204 11180188.67 7737987.919 3547220.537 9250243.953 11075956.04 6171385.903 4366117.078 5039547.38 2927502.292 6071044.222 4623524.193 3859233.635 1514654.373 2662109.143 356626.0528 361851.9642 402067.7293 0 0 0 1915302.878 1992281.831 3687891.553 1466831.617 0 5804078.423 6007554 7882222.389 2423322.377 5736080.585 3281417.933 3985759.578 2324264.186 4789450.175 8324028.682 4446666.306 6975678.153 8635492.567 5949758.272 7460559.69 1977748.784 2158639.771 11212543.78 3272822.953 6745274.795 5686164.195 5957203.126 8788330.815 6083341.102 6463996.995 7700062.058 8227515.803 2811996.035 22540488.02 6210721.266 6851177.112 5407537.017 5799655.422 6210830.218 6149205.925 1886466.941 1817350.437 0 592064.6996 119448.9088 264041.3702 1197452.867 133218.8436 2139519.596 2282050.578 5520041.79 8562830.802 18161709.85 2111712.206 6250600.882 6114353.969 2180044.637 17266601.28 4931208.981 4600343.084 6264754.018 5088146.093 5424039.432 5649575.87 5731755.621 6048155.151 6122332.388 5934193.32 2140834.916 2318871.839 3936883.58 7291027.073 9284039.007 4041573.603 4079271.848 5100129.784 8316651.426 7328625.541 4538486.245 5917555.345 10952000.81 7346580.689 6833910.764 4529974.037 4374722.314 4298373.778 1090841.604 4333333.264 1567482.303 1433741.544 0 463133.6197 183204.1243 0 0 0 2637036.106 2149887.693 7065819.731 8147549.49 8625513.195 8299626.789 5277323.948 4791406.104 7157388.132 5399981.827 7546493.279 10105668.91 6585095.146 5299290.692 5097680.374 5095032.504 5578848.296 10723792.27 2298795.812 2460435.333 2565482.47 8699162.605 6766975.86 1921919.795 6207049.724 7873340.08 2109855.733 12200294.36 4494490.718 3899243.455 2907297.408 6168921.135 8540766.794 5108842.984 4871534.835 8398637.335 9506069.694 2198020.425 2245354.785 977411.6006 0 220500.1079 0 C16582;C16584 2-Hydroxyfelbamate;p-Hydroxyfelbamate M+H;M+H Multiple InChIKey=VTXNIAJKDLEHGX-UHFFFAOYNA-N;InChIKey=PXBZEVLDFAKFLV-UHFFFAOYNA-N 255.0975 64.1 3;3 255.1202_87.9 455953.2577 631989.0047 848106.9226 326103.3654 482551.8047 454854.5089 388273.6773 361306.2252 665348.3604 305936.1455 1632129.505 675773.7081 798730.9377 526858.8172 597981.5118 589045.0618 895427.6813 467135.208 698393.963 648553.17 552919.9393 0 398892.0566 399020.9487 370597.8944 285578.5493 810459.4027 750757.2416 475914.9857 2999076.663 784703.0461 554545.6955 0 610117.7946 2359202.007 690551.768 771642.4578 376636.2129 416645.8693 507162.0227 388697.3257 412604.0503 575151.8838 546412.0124 308067.6652 373570.7873 448732.2369 358224.4583 334543.0395 0 937949.8392 1405583.981 753290.5567 1047513.265 77507.11735 1462836.94 0 932013.8728 0 1405034.956 2074516.833 844125.1373 983192.9764 1702611.693 509466.004 1704198.047 1696950.239 877046.4108 0 1563094.345 0 0 669142.5299 0 1445246.626 428263.4007 592873.9852 720320.3684 0 140808.6306 256055.0153 1173437.389 720635.7839 766183.7945 944667.1756 0 925485.4483 1236458.908 624336.2516 1164272.21 908867.9472 1290960.415 300910.63 296656.7386 945003.2533 346344.7875 702767.5847 151353.8237 748233.5927 851597.1401 459803.896 591482.9092 687369.4168 121931.452 996731.6969 171343.2391 295441.7992 1091721.956 1131091.797 774918.0643 1109747.475 803416.0994 168903.4503 502532.1172 501759.0706 698631.2571 446505.0683 0 699815.0844 880057.8315 232597.7685 164705.6348 1007302.838 187898.9486 950744.0404 558425.1119 643152.235 707618.6422 2728227.83 2085822.892 0 1005273.511 1164413.873 767039.4999 1543370.776 418120.0218 650687.0457 638328.5134 226838.8584 444162.3093 611966.4106 558031.2475 1621886.396 593029.0025 851996.4304 489261.1517 481683.2963 708187.0062 464504.2856 421333.5393 363167.7423 598576.2935 293000.6824 557824.1506 352588.1206 404651.7403 529393.5026 659384.82 665272.6631 774380.3614 3323389.928 461875.156 616610.8277 0 209802.395 903164.7345 1156215.055 380618.3881 465794.6426 221343.2565 391672.3737 756159.4182 650252.2259 0 1030953.959 117459.183 0 613432.4441 336230.1802 0 697757.8899 1171663.073 862468.4417 829136.3955 652746.2633 541856.0735 421805.002 130424.4057 225341.0784 446367.1177 883912.7387 C03169;C12695;C17063;C19477;C19490;C19607 Pyrimidine nucleoside;N-D-Ribosylpyrimidine;Difluprednate;Salicifoline;N-Nitrosoanabasine;3-(1-Nitroso-2-piperidinyl)-pyridine;trans-34-Dihydro-34-dihydroxy-712-dimethylbenzaanthracene;trans-DMBA-34-dihydrodiol;trans-56-Dihydro-56-dihydroxy-712-dimethylbenzaanthracene;trans-DMBA-56-dihydrodiol M+ACN+H;M+2H;M+2Na-H;M+ACN+Na;M+H-2H2O;M+H-2H2O Multiple NA;InChIKey=WYQPLTPSGFELIB-JTQPXKBDSA-N;NA;InChIKey=BXYPVKMROLGXJI-UHFFFAOYSA-N;InChIKey=YZIIKMBFHLJAFT-MQEFSVKANA-N;InChIKey=SGVWCDYKBWRHKJ-YLBUIOQXNA-N 255.1202 87.9 4;4;4;4;4;4 255.1451_88.3 1078220.056 2226235.849 0 1872876.368 3189929.429 2692380.796 0 0 13819890.91 754914.1729 3021551.479 15929112.67 532891.955 0 0 0 3215765.659 0 0 0 1729119.471 0 225492.247 0 1298163.324 1055490.7 1850258.086 0 0 0 0 0 621233.054 1074409.632 0 1104401.549 666395.6506 0 0 219108.6926 0 137315.3014 0 0 0 514399.2573 0 0 663260.0247 2822250.815 1000862.854 0 0 1018092.415 418754.9296 410785.255 1363091.624 327079.2627 945410.7617 2207342.737 590703.5788 511411.332 1816957.704 1604399.631 0 0 0 1352082.106 1305087.004 1561828.737 328996.2736 1407381.639 143736.6465 0 1685912.263 647710.028 196981.4303 0 628418.7429 1267046.672 297005.9895 123423.6529 1032053.73 1386733.016 490893.4737 6404491.383 1333023.582 722678.321 736642.2509 1614308.983 430832.3603 1710157.788 1165759.797 2018469.644 922155.5616 2149375.602 527289.6576 540645.7594 880008.3277 968406.9816 454424.7799 448314.5313 644840.9192 601858.0322 1023452.427 484293.4684 758362.8815 521275.6525 581184.6913 21969708.06 891250.8578 0 879529.6968 750084.1073 707520.8651 1551140.495 702594.4335 0 734290.4906 919311.4385 464607.7251 471779.9662 558620.9027 568811.793 797364.8014 552130.7348 597736.9429 748517.7226 1276866.797 867875.4671 1022525.983 788078.2058 831466.2919 532570.4274 855985.2926 543491.0613 626333.2147 629651.3693 525502.917 506068.7679 632757.8959 668733.4623 1157902.455 773374.0282 671884.5295 0 1273663.234 1580086.238 0 0 435026.7913 0 0 0 0 693406.5291 0 1150594.938 149636.1687 778648.9516 875844.5832 454277.7758 460136.6335 4954069.11 0 1046202.819 147509.128 0 0 239032.651 1113357.798 389408.0986 0 1401243.896 3190862.514 3479822.26 1383255.208 216077.0706 1970213.991 2510081.612 534084.8496 1380844.562 806243.5065 903188.4511 3363435.15 0 0 1314553.06 863314.0344 2789244.31 6813429.342 C10747;C16575;C18435 Albine;(S)-26-Pipecoloxylidide;Siduron M+Na;M+Na;M+Na Multiple NA;NA;NA 255.1451 88.3 4;4;4 255.1593_121.8 706288.895 984936.9486 664497.9941 396364.2858 759637.4781 320700.2624 784527.2247 861433.7997 764126.3431 580424.2044 839229.0163 653154.851 687982.7525 532511.684 787848.2235 585850.9112 754825.9981 470469.9174 843888.0608 748765.998 593172.9811 1043290.419 548130.7663 540092.1685 732889.9529 601231.2584 788071.7957 598585.4928 518848.6165 862089.0308 852245.7248 621628.2687 616281.5704 862729.7442 774853.9368 635218.4252 542922.7925 591206.9653 499551.0781 768621.0151 789812.3035 606384.3877 829746.5552 518220.8077 908764.3227 569574.8235 237718.6858 702074.898 749157.9753 1229844.249 1048045.589 844027.7642 761229.0274 844095.5477 692371.7952 799029.6436 334578.7283 602741.9078 646835.7869 626696.2391 872269.058 716662.0469 915109.1723 524785.3129 671384.031 706853.2626 688899.3878 196784.0305 490363.2677 894833.5963 668781.0512 843601.6963 535107.3154 534873.5314 387347.055 662637.6498 544589.1709 532388.1352 657317.3343 663045.2733 360472.9597 260495.017 335227.9747 632214.833 832274.4687 724449.7752 497495.7553 621265.2565 541957.6021 521603.637 416272.6397 504530.9481 843269.6953 734933.6282 1019926.951 308290.7069 1333670.637 744744.9116 320539.8408 325321.3741 492298.5727 437039.3316 677286.3157 737822.7368 852456.7749 550649.34 867732.3108 835846.2152 955751.2953 925638.0702 565900.3238 475576.5053 460030.8956 1069705.034 662192.8749 832288.7094 541637.6741 596030.94 547696.9427 444805.487 568903.36 558734.9292 526139.6342 663613.8312 450912.3254 836181.2499 567178.5707 587019.7855 1030411.091 596572.1105 694073.8555 681350.7213 416923.951 688668.2881 609575.5486 663527.3871 485179.7249 636693.9216 541280.6447 1251720.942 907002.4688 668291.0178 1300623.22 647766.946 320897.8932 742689.9361 576071.3454 537371.4106 477208.2053 465415.1173 535692.3383 484232.4845 445675.1854 500575.8609 617632.425 534330.8587 699718.1921 717366.6028 574485.2556 604362.6245 573597.8229 482742.422 968492.2536 1188125.872 2375192.28 584900.4692 667163.0671 387420.3469 487509.123 563143.4958 911609.9028 526004.3557 498277.9981 562334.7586 766385.4897 418276.0231 634519.4095 658226.908 875675.7881 649041.0779 516501.1672 529231.5753 518607.2096 640281.2811 484729.0159 413640.0129 620201.0379 650622.015 451315.2663 387994.1685 802674.2026 C18579 Ferimzone;(Z)-Ferimzone M+H Unique NA 255.1593 121.8 3 255.1956_10.4 437292.563 364631.8766 311736.9244 291494.0065 283303.3049 279815.2256 245527.0704 247688.664 186340.7861 244737.7638 225125.0912 259406.8079 229833.713 249933.0808 229947.8508 269694.1324 274246.7659 250893.0086 244498.3672 246182.9235 240234.0047 218544.3175 241451.7668 213369.4868 221813.9254 209565.7726 228780.719 249376.147 250129.7489 220627.1853 213351.3418 229946.9728 231388.0353 200419.2404 204704.0892 221782.9034 230248.1209 195263.7254 213569.9595 208873.6295 206042.135 171456.3436 212732.9493 237005.6619 204328.6052 171901.4809 160888.0645 158124.1747 168659.6757 224618.384 219229.8823 218160.9725 199284.772 230544.48 230554.3468 253676.5861 254593.9051 265393.3331 264620.13 230028.1143 234248.1405 261538.6797 247322.9262 482904.0792 335381.9621 250675.2667 270579.1156 264249.9733 213524.1462 208393.9769 205188.7424 241082.2866 214555.3826 209535.8417 214631.0285 193062.6702 255311.4949 143624.6179 242340.7598 216983.8262 244695.6504 233457.5957 214410.3697 220189.9577 211637.7819 208346.1376 206618.5401 220428.8553 203471.6097 216854.062 210971.9184 183167.7045 182872.8946 195566.1617 207069.1267 179704.4366 206689.1031 210851.3928 208947.2923 198091.5971 221290.1098 219557.1793 225532.5387 209489.6624 221497.1061 204154.5319 245123.8756 241276.531 199718.3757 251645.5858 272149.4976 273201.0654 249382.559 242879.7571 259989.1287 268955.3192 212775.0651 216282.06 219803.3191 201354.1109 205271.1177 230018.1219 192055.2004 220599.127 206409.2656 213270.662 241422.1582 242799.1479 245780.0273 199782.0669 218349.3692 245801.9211 194495.0365 210650.6993 196304.5955 181936.2661 197390.6626 207208.7224 204533.6934 205912.3418 227774.0034 398506.4717 218857.5716 211388.787 210534.9273 253800.1488 238239.5629 216642.2221 232820.8579 280799.6283 144763.3971 236941.2758 226429.0747 250106.1216 225352.266 280085.4939 307467.2723 292642.7393 317509.5006 257158.7723 254509.6956 224924.3461 241368.8071 170811.2071 205900.6417 166941.8322 274530.9453 263433.0623 222594.3616 236559.9963 272026.1227 207745.8712 244870.1555 247350.0012 183949.0372 163815.1367 199342.431 162069.8147 222189.6344 201441.507 193521.2927 185651.5418 225816.3769 266711.1482 248890.9208 238946.0513 219041.5302 182261.3149 222326.7523 221899.597 180386.521 C17603;C17606;C17608;C17610;C18538 Kikkanol A;Kikkanol D;Kikkanol F;Chrysanthetriol;Prohydrojasmon M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA 255.1956 10.4 3;3;3;3;3 255.232_16.3 6392444.441 2970851.544 3519395.77 3602996.15 2444065.643 273861.8662 1814485.456 1708221.342 1949091.045 1933881.672 1871003.073 1498105.486 1655528.827 1509882.183 1827777.727 1870585.06 1656748.667 1529269.719 1375315.713 1645492.087 1674031.867 1263619.892 1708878.255 1299220.376 2140690.822 1635338.726 1300785.403 1501329.279 1351362.266 2209225.266 1050945.028 1504177.131 1435717.727 1467099.208 1125168.533 868747.7145 1479661.494 1353568.705 1371323.062 981675.924 1093870.212 1411657.008 1406580.82 1358341.779 1492045.159 1880887.764 1170433.015 1718259.559 2853279.675 2398523.818 1824171.077 2242651.824 2101723.765 456628.4716 1093373.231 1294252.082 1312249.767 1547295.286 1408862.973 1180916.16 1254433.776 1678485.697 1570030.258 4136638.298 2775355.914 2395251.333 2736552.788 2502331.303 2213853.032 1866745.576 1767816.275 1663632.738 1764191.383 1803559.411 1925892.369 2044513.729 2012491.716 1617241.215 1449857.39 1414978.356 1402420.801 1443830.355 1280799.881 1916978.097 1384221.459 1289478.668 1856480.468 1559998.993 1230537.144 1382788.843 1184072.381 1312823.865 967413.7391 1750692.873 1255972.804 1388200.071 4577009.622 4468641.457 2829403.707 2696743.448 3153471.271 2278173.877 1254032.287 2021342.166 1565383.426 1620298.327 1427689.379 1818212.78 1668611.604 1357470.108 1901539.264 1422098.884 1155148.065 1865728.864 1704434.496 2040586.429 1473665.735 1995533.755 1876575.674 1000724.696 2361639.342 1876291.464 1407096.682 1465103.533 1254273.162 1179708.765 1445207.305 1577450.619 1476284.523 1280185.419 1562410.938 1925772.81 1227673.806 1101159.187 883222.0175 958172.909 990205.0397 1849981.783 1214867.2 1070164.734 2852761.201 1857748.355 1534371.795 1227193.617 3571045.328 2174756.005 1666590.245 1893890.485 2157453.361 1749935.778 1445539.31 1697376.819 2007513.063 1562277.934 1270091.573 1445931.096 1399576.687 1702294.463 1503195.281 1318815.981 1411895.586 1538743.542 1572464.729 1427110.193 1400127.529 1337049.205 1527357.977 1781149.255 1433790.189 1481572.312 1322005.014 1320192.743 1406880.167 1422411.165 1265673.818 1348333.897 1323927.109 1316603.317 1243964.092 1393571.129 1448536.925 1252759.321 1533301.909 1526778.56 1551168.823 1533731.566 1444433.494 1712783.533 1661850.591 2997401.4 7724601.297 C08362 (9Z)-Hexadecenoic acid;Palmitoleic acid;cis-9-Hexadecenoic acid;(9Z)-Hexadec-9-enoate M+H Multiple InChIKey=SECPZKHBENQXJG-FPLPWBNLSA-N 255.232 16.3 3 255.232_201.8 7564203.153 3351800.997 4732208.269 5390121.039 5325114.339 6961182.77 5882532.209 6410094.295 4198413.716 3297111.709 5489888.005 5009503.497 5320446.992 4236235.169 5236569.485 3927324.622 3891426.303 4201942.31 4558808.793 3315151.353 0 4961246.415 4512078.032 2152013.988 3180424.663 2045729.796 3274250.083 3624655.648 3169262.781 3809840.309 3434215.353 0 2921493.616 3416742.985 0 2770618.902 4738820.181 0 0 0 0 0 1099743.843 0 1212450.715 2915273.335 0 0 0 5508878.832 4955619.902 0 4309497.417 984685.7412 4140112.157 4586397.394 3802316.604 2770753.248 2603115.486 4562326.493 3091105.829 3654604.237 0 3365822.235 1302994.774 4750725.392 3260876.754 6477030.984 4355724.226 5515584.908 969299.5197 3403851.381 2942942.452 2911424.282 2392659.896 5902009.813 3376044.777 2040563.64 2552291.627 5417268.823 4474251.887 5018774.529 4948991.572 4795415.673 3699917.024 5415078.583 3380159.344 4048264.908 4262667.038 2051733.276 5193820.353 771430.2071 2040898.097 4033914.73 2713955.704 5508598.517 4754009.952 0 0 3831734.26 5607081.672 3677483.522 3427235.09 5098148.117 4640119.099 6400739.959 3911070.806 5981715.924 5729645.556 5429572.754 5267302.833 4972702.805 3559200.642 3470858.629 3806287.055 3900906.903 5628522.134 4240050.3 3933196.499 0 4599517.073 5597709.75 3629338.051 0 4327479.445 4091640.9 3269186.891 4260771.987 3233744.348 5169766.325 1912824.274 3042121.534 0 4247016.319 2793031.75 3932196.501 3388132.217 3815784.926 3008734.261 1587171.355 4837115.741 4547922.664 4654797.128 3512099.473 4911224.45 7311614.29 5231824.891 6949119.743 6808901.524 5108338.904 3871928.35 3343400.803 4803838.151 3254930.943 3811204.846 1662559.787 3191247.405 2855394.383 4170676.807 6607229.308 2508450.141 2940003.517 2575903.971 2206316.882 3051373.945 4608389.306 3011986.014 6193679.799 3431208.782 2330351.768 2797404.953 2361680.035 3805786.884 4162924.808 1813409.306 2019897.973 1995944.7 3431268.424 2847733.544 3331742.014 1563122.598 4991431.958 233353.4845 4062120.703 2314314.388 2291212.103 3726058.207 4498746.797 5759994.586 4252392.094 4601683.466 C08362 (9Z)-Hexadecenoic acid;Palmitoleic acid;cis-9-Hexadecenoic acid;(9Z)-Hexadec-9-enoate M+H Multiple InChIKey=SECPZKHBENQXJG-FPLPWBNLSA-N 255.232 201.8 3 255.6555_55.2 0 3084162.052 4234078.184 3788399.987 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6301064.993 5863126.172 3137891.709 2541928.706 3027238.694 6297552.141 0 0 0 0 0 0 0 0 0 0 5717520.732 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6638075.047 4954764.395 4159495.658 3988328.396 5048592.045 5001695.312 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5927379.042 4684513.493 2118166.556 2040085.909 4912428.37 5468881.558 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5710636.512 5137816.368 2558891.463 0 C08654;C08715;C10807;C10828 Acetylbrowniine;Browniine 14-acetate;Tricornine;Germine;Veracevine;Cevane-3-beta4-beta121416-beta1720-heptol 49-epoxy- M+2H;M+2H;M+2H;M+2H Multiple NA;NA;NA;NA 255.6555 55.2 4;4;4;4 255.8753_241.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 578492.6258 0 0 0 0 0 0 0 342096.1902 651146.9133 0 0 0 0 0 0 0 0 0 0 533311.7861 691279.802 913384.3407 923145.4336 837546.0075 452869.0274 518102.9664 717782.5956 513883.2469 372418.0767 0 0 621645.4362 503394.3448 700674.9824 285171.0806 402367.3225 606250.1264 498318.1524 463222.1982 680129.9122 702362.5489 515244.4157 518878.4824 149382.212 510532.2082 435113.7588 392133.9808 999335.5439 547704.2901 455399.4134 258876.9439 322398.2582 0 404630.2615 756295.2857 513570.9845 362686.5395 671832.7905 496096.1738 346640.0404 545931.2691 426149.3849 348540.6007 0 383419.8248 0 686222.4486 764190.6031 1121795.844 0 325174.6194 429714.5072 0 621405.126 0 383641.1584 0 0 181086.4665 486151.3748 483136.5562 421812.686 680792.5403 728239.0086 746932.5438 215093.518 417256.8325 953561.9015 1033191.335 459381.2926 384577.144 820224.8139 0 529302.4821 0 0 0 164960.8263 100325.4655 620932.664 549330.6162 873748.1655 534275.4643 548163.0816 0 741680.5536 911249.0951 317082.1108 398782.9283 438551.4628 494755.7173 346096.3878 387530.7953 0 0 870548.8913 900302.1071 0 955934.8285 940830.7311 545998.3614 258376.5492 0 231831.0776 0 380066.229 0 439115.7294 0 0 0 0 459171.8939 491091.7609 816655.8791 1217507.316 0 588868.0691 605342.6045 917937.3359 492444.0992 428500.5574 231249.755 397408.6671 562341.4071 0 224774.9987 359757.1998 431787.6213 0 502316.4699 0 413612.0605 360849.9303 395725.7415 297281.5156 0 392928.4367 - - - - - 255.8753 241.7 4 255.8941_180.2 0 0 0 0 0 0 2024718.682 1751645.84 1532672.854 1063660.473 980276.5191 1029493.665 1018594.808 0 1368864.564 0 1914949.229 890065.2259 1004168.02 1057572.738 1155699.143 2139090.278 794753.6679 1074813.974 0 0 1141179.431 1484819.062 1015594.511 0 0 1344701.668 2149789.528 1366643.156 1135964.307 1381289.293 1596654.983 1389817.983 1870673.419 1356616.112 1115733.344 1547533.953 1559685.492 1382198.195 1481378.672 1392116.363 1834721.907 2765212.826 1744245.202 1822658.654 1108088.047 567527.8805 2148481.795 1576453.215 1510931.264 1525596.091 1754336.978 1822451.321 2098816.91 1855316.108 1489253.456 1989039.058 1202676.487 1183142.237 1461622.306 1576979.835 2187363.899 1640393.268 1601550.131 1511827.478 1667461.159 1124139.651 1132618.213 1841665.266 1627476.961 1233787.521 1910192.53 1255398.011 1979054.204 1383618.488 1637261.316 1399842.821 1178162.314 1235468.868 1624999.722 923694.3698 1519512.184 1856896.842 1961411.688 1279967.579 1948909.175 1346365.68 989761.8427 963995.8191 815478.9317 1112747.665 1895406.444 2260374.126 1832419.017 1207087.739 1850334.862 1620069.25 1616485.294 1967099.133 1895907.455 1887584.058 1507631.039 1268417.082 1723928.544 902105.8418 1378517.641 1665805.349 1126938.481 1183954.42 1911533.879 2024192.379 1617399.797 1346313.177 1528865.229 1539338.144 2019786.277 2130368.117 1846064.73 1666832.562 1630572.61 1283882.736 1446121.087 1542335.635 1557577.238 1475861.336 939225.3963 1424595.802 1737462.916 2030870.115 446936.784 1534778.114 1700405.274 1452810.796 1421283.273 1627768.042 810635.0117 768671.5155 1914507.767 1543501.382 2061773.717 1815653.753 1136205.946 1279602.188 2342941.529 1693422.967 981259.0544 2228488.328 2214866.988 2168779.784 1495603.422 1427945.881 1172117.483 148279.423 1395986.871 1523798.089 1363772.924 1425466.956 1110651.552 1300840.1 0 944219.4222 1707980.864 1747963.674 2291997.444 1254072.952 1386375.754 1379500.511 1492544.181 1097722.902 1218851.086 1718055.731 1405879.425 1457867.074 2003301.822 1549708.724 1495170.365 1581557.038 1420277.316 1257847.358 903886.0738 1287052.045 1295438.124 1920848.723 2258933.148 1118945.048 1534634.58 - - - - - 255.8941 180.2 4 255.9335_17.2 137331.262 108775.9901 83805.39194 175042.0982 126801.7547 226502.0178 280045.5133 256411.9289 255674.599 302017.6924 267371.1607 296832.8826 275815.8331 262376.0339 291520.0787 275645.8738 251381.9709 245799.7499 236304.6866 261101.9681 291786.5582 281934.3704 318760.5786 253401.7596 310837.1148 332259.1292 240256.9763 240622.9135 235339.9049 246816.1489 266776.5127 280098.8092 292215.0237 300430.9854 271491.3115 270333.4895 255313.278 167270.1291 276644.6473 278754.6614 249905.2129 239974.9696 270333.9092 266585.5707 291179.3206 285725.0937 233207.8591 180289.0167 169138.8429 158003.4005 151915.1417 156864.4447 197585.1449 233488.7128 195859.0702 201185.039 218150.0219 196134.1616 206765.9773 220584.7741 239682.4049 222943.7246 175191.9297 279153.7544 322092.9651 326112.663 312243.1479 322095.7215 333519.7344 323561.3139 294083.5293 324075.3876 342325.6926 354613.5698 301386.959 286637.041 314296.9618 338172.308 348650.0394 370031.0945 324760.3598 329483.7736 285430.8285 258334.3214 246194.74 250080.7512 234616.0916 253365.5856 270996.5214 255425.7393 231505.739 233855.8689 265563.8788 273837.571 265931.3106 246567.6846 157023.7662 249740.9853 268334.7395 209923.6166 310978.4227 356159.1309 254492.4568 244457.3527 298783.2605 312046.4957 239818.4087 217157.4905 191910.3164 327386.8001 283118.0331 314665.1032 314640.7223 269618.0213 315803.037 314293.2938 308969.3389 299826.0148 276490.1664 252751.0945 379574.2175 300070.2932 277242.6937 207637.4339 224909.9284 182906.2451 189744.6319 270045.3912 212337.3303 205486.2842 199683.1499 238225.2075 171941.8518 194234.9459 179842.2164 228042.8801 216602.1206 197252.0881 188122.3612 232712.3003 269804.1605 274775.0605 253572.076 229065.0044 204358.6654 283615.1869 274222.1471 268835.3022 285756.9909 323244.9765 301596.486 259245.6866 289926.6568 285176.7586 280969.3687 279741.4113 294511.5442 286971.0904 280236.9569 273144.8295 296718.018 277301.7924 275217.3444 250574.7936 228635.802 261667.7267 259869.8021 280464.8411 304240.5079 222052.8214 0 0 0 0 0 147422.7825 0 0 0 0 0 0 0 147599.8548 0 165994.1941 145616.3893 152796.2829 134092.3238 143879.0285 146842.2936 C11032 Trichlopyr;Triclopyr M+H Unique NA 255.9335 17.2 3 255.9389_123.9 0 1257294.444 887900.3658 0 5772001.891 2701242.786 1417498.918 3159823.347 2225182.559 5518352.841 2124863.798 1872128.786 2257780.867 4509619.275 632784.0906 4187813.664 2838796.469 1657453.051 2608527.963 415100.9984 1140489.897 0 2085981.617 1333487.026 2776612.577 2771228.765 0 2044018.276 2401099.006 2488374.552 2992014.935 738097.2974 5761763.859 1876440.442 1499795.002 1411529.49 2349071.293 2625185.509 1502302.96 1436731.962 2455424.227 4800744.337 4869890.305 2731740.394 0 1550621.517 0 0 0 0 0 0 2669623.619 0 2722374.988 1731165.473 3877479.342 3227589.655 3051737.983 0 1880419.42 2588089.285 4434754.424 3291443.77 0 2146390.507 0 4003650.872 3100947.218 4575118.779 1606082.938 4040197.458 0 0 1251441.048 3731518.844 0 0 917013.3558 1456188.427 0 1429527.625 935592.9741 3491395.439 2624572.068 2588871.229 2385438.329 0 0 0 0 0 0 995012.0813 0 0 322063.1779 0 0 0 0 1120337.05 3186294.291 0 0 0 2133176.535 1667308.783 0 1083262.751 930560.6548 0 2462092.561 3180633.193 0 0 0 0 1180306.72 0 0 0 0 969552.5766 0 4220743.063 2218594.439 2687364.939 6393610.072 5589127.371 2460794.84 1697585.056 1971183.319 1110161.565 2280425.665 0 0 0 2147772.522 3819755.268 0 3253814.649 0 0 0 0 0 0 0 0 4959021.547 0 0 859192.266 2241438.407 0 0 3529251.495 416503.488 0 1777811.177 3202868.89 3391281.782 0 3070803.208 0 0 0 0 3421832.368 2778426.632 0 0 0 2892306.922 5028777.19 0 0 2088625.223 0 2402808.551 0 0 0 2453447.919 0 0 0 0 0 0 - - - - - 255.9389 123.9 4 255.9443_153.2 0 0 0 0 20541783.49 22107841.03 12539594.81 30373025.26 0 34336299.33 29028085.89 0 39678492.61 29224986.11 0 0 38894463.75 12605508.98 35048450.53 39271211.78 35168451.62 24652267.52 41718369.58 34837019.84 27458177.62 28528915.97 28615872.14 36802517.19 32927440.24 34947516.49 35093261.48 36346403.92 32637533.91 34935768.22 32224195.91 34318219.74 34908386.25 33739692.41 30915862.27 31319658.44 30792285.76 30156432.49 27905056.73 30298816.29 32443480.58 28986024.18 88572861.01 86173853.4 92789905.35 85345489.16 73492696.02 75919517.31 41018112.68 42676317.17 32319808.79 35345777.99 32954514.48 37345373.13 34660810.86 32064965.95 34158969.13 26505227.59 22387019.48 35781085.01 46831647.17 42530580.31 40970189.74 34220142.92 30273355.45 34252269.75 39767507.32 34047839.25 37002429.35 32880004.05 25633497.77 30528555.99 27504724.65 25251957.71 28970080.65 29503669.94 27866752.96 34243018.31 32549185.21 29077475.99 22253537.8 27820206.71 22827281.33 25806823.95 27833036.49 30044672.44 25208396.72 21702843.44 26808287.28 26659418.21 70051173.32 66307151.46 71816709.79 71561469.06 75181647.54 73613635.66 30663361.32 36276199.95 28396991.89 28684994.84 33692703.18 33574284.95 31000240.6 31441638.03 22485510.34 20944157.54 28655677.45 35738854.85 24115700.38 27836605.24 21848471.8 32204729.31 27543807.94 26371404.84 20249054.3 24646377.81 28902393.46 31252877.27 33318442.66 33748427.67 78650613.59 23709237.64 27440250.79 29831262.48 33014762.36 57028593.24 24212237.35 34650449.97 43528795.87 41658250.57 40026043.34 30204059.36 25916092.59 31166225.65 25231094.95 30290845.46 25240441.49 23010892.15 73564822.78 61939201.67 69936371.81 76174650.08 82397316.03 75205806.54 33316679.45 33088638.98 30406765.99 32892655.43 29997318.69 28938730.63 28421829.73 31999813.36 32604549.43 29762131.96 35081351.22 29295511.14 26480815.09 24555816.61 21866193.26 24391067.11 21116888.75 28033184.79 26512985.61 34766719.17 32518945.22 23216433.32 27137495.87 28919762.12 33858458.97 24873159.99 24545787.43 45733429.65 28345488.46 32862879.37 57481338.39 31351595.58 28788413.22 32028294.61 31596918.02 24829627.72 22329808.46 28678698.99 29089843.61 69125968.55 62952107.51 75219315.65 30308805.56 - - - - - 255.9443 153.2 4 255.9443_292.6 7157963.381 0 0 2794542.245 4892004.13 5383958.33 6673043.208 6314617.79 4747133.898 4872824.44 5005991.692 4493288.957 5204258.205 5516219.264 5902941.768 3705056.495 5280643.039 6123976.324 3527799.271 5808061.057 5018074.162 3278946.897 6249747.022 5299197.452 4692031.411 4692789.393 5747896.824 5450888.852 4589861.906 5239097.411 4740697.541 5135161.832 4208302.589 5003074.179 4770217.241 4829341.12 4970836.522 4612138.377 4247051.103 4633521.501 4346202.985 3085692.907 3004288.566 3634334.736 3759264.304 3877760.842 5543359.92 5293919.188 4383479.439 5001792.599 4600445.515 5825107.914 7026264.533 6786320.77 5072710.641 6087856.614 5465621.149 5706820.887 5748471.047 5409856.999 6744203.901 5348272.523 4206468.02 3349798.703 5971178.007 6597687.647 6176074.04 5322255.418 4949419.019 4754797.133 5895052.061 4683853.25 6647277.16 6613936.545 3529571.196 4336065.978 4965689.09 5471404.735 5194794.857 4474031.393 3725622.789 4925494.167 4383936.855 4222180.779 4207126.519 3621509.843 4041528.418 4514052.273 3791669.18 3882041.751 5077194.04 4185958.646 3852558.417 3922553.626 5435744.895 2550724.88 5801526.477 7756302.56 6663459.46 6365374.7 7149381.591 7471946.399 4070487.211 5591344.585 4754689.845 4933066.112 4720499.789 4766358.475 4249838.518 3893249.072 3776051.373 5425617.035 3563269.928 4333402.604 4277607.527 5397293.135 5285361.269 4538248.993 4079520.012 4511397.942 6916872.201 7198701.259 5166098.164 5254841.103 4970559.498 3467595.706 4644254.904 3459930.911 3032331.737 3918906.467 3610186.751 3681150.271 4095671.26 5233806.893 2476461.121 4855003.561 4445807.04 4559985.651 3261831.359 4300791.405 4152823.083 4190339.766 5726595.071 5711405.272 5751298.784 5985507.327 5324118.095 5134935.912 6355488.924 6528982.456 3905546.736 6475062.758 5691961.554 5523793.046 4143594.691 4588022.812 3915028.906 4235458.076 4985344.953 4520018.849 3914854.428 3626694.965 2519071.857 3008141.689 2125873.093 4061266.632 4580180.988 5227517.847 6306241.365 4462981.683 4577279.272 5158033.32 6900386.77 4523508.412 3990494.157 3927582.267 4059156.635 5538436.393 7055375.296 4679279.589 4341302.542 4963022.065 4954990.127 4398302.498 3703894.679 4482139.887 4516726.589 5277478.015 5213275.362 5726421.619 5446041.131 - - - - - 255.9443 292.6 4 255.9782_69.4 21605858.26 11729554.29 11252303.12 12578000.53 2321215.855 2223264.824 3603494.57 635064.4286 397168.3256 1481705.655 699791.0682 971936.7543 802975.5324 766060.5138 916815.9116 908976.2813 402533.8336 377623.6333 415213.2654 1029379.251 416854.4796 873101.0221 533913.8399 971298.7201 2258276.747 2337652.599 735530.6925 495277.9742 837600.2964 584936.5027 1146139.179 595033.0453 1168914.83 953710.8601 1287360.968 802298.6529 2182064.197 1213669.802 441931.0672 937786.8741 945919.7865 998163.1631 862486.5421 825532.0308 2552230.188 2399449.655 13576069.18 14005296.87 14404173.1 15988130.86 14769323.82 15651943.17 1512630.721 1708455.59 969618.6693 804769.3751 1086577.377 602251.3039 863014.3302 1029729.978 1397530.371 957111.3661 4551814.916 1112395.757 1192115.77 751730.4308 1014861.432 2015969.191 527571.0765 901754.1037 1188891.839 1061562.35 1428125.1 1513315.822 882654.1754 464910.8385 1019796.012 763862.78 1024456.214 889561.9975 1151215.908 737637.4637 1569604.368 970131.2327 2026220.458 592693.5545 1273627.65 1106478.554 864887.8376 1758465.866 903595.2077 696634.9208 2325140.838 2354595.556 15510414.67 15284175.18 16339728.7 15545790.84 15007987.82 14796807.5 1292471.511 1313831.296 742497.0593 317220.0488 889298.5676 1092144.838 1244102.704 555427.2665 1653036.884 944627.6432 1633520.329 737088.9004 976125.7901 1470459.791 451441.8388 626937.9253 660570.8194 589798.8825 644877.7459 1062748.871 1266200.417 1250259.514 756418.3918 865082.3913 578734.3382 870210.1536 805616.0761 5609456.006 1925997.787 3982891.751 1693319.863 809948.3223 769486.2226 848773.3191 792784.5568 2187201.496 981355.6231 1220097.421 581945.3954 562669.5208 2244210.965 2335800.561 15248961.27 14781430.96 17391965.98 11729523.51 12881164.37 12055194.71 1355185.698 1159240.411 1007168.378 966435.8843 1306466.85 559449.5612 968006.7863 780182.5693 988805.5078 1598479.177 917252.8408 809801.7867 1305813.113 1264226.374 1069691.949 1497827.62 1391362.394 1819206.964 929483.5282 1202593.86 1153072.2 1196450.973 931795.1064 1345684.574 1079043.998 1109887.668 1855673.716 1215639.109 1039493.14 736544.0241 1096847.38 812712.2763 1806360.134 815307.1234 1054166.466 999655.3574 1513011.614 2082426.383 1901036.155 12047761.84 11590293.09 12874624.39 24101310.08 - - - - - 255.9782 69.4 4 255.9877_113.2 0 0 0 0 18941971.22 19225370.38 5834481.451 13981408.29 14627857.41 28773294.88 23273764.84 19417422.77 19956891.28 15883332.71 7991020.898 25929920.56 14934225.77 5414374.035 12893533.49 9060832.199 15875901.01 35824398.61 8294986.286 7181820.277 22859706.37 20942606.27 9656464.507 10623739.83 17127873.83 13104117.65 13262253.5 11185479 21180393.97 11542726.7 17995718.96 16336770.87 15140202.83 15110610.31 7884490.091 9625097.006 9507252.086 22436909.32 30214630.29 18500938.13 0 27917030.02 0 0 0 507486.0158 0 0 5412487.871 6581808.963 16871197.77 6828785.522 9277751.314 11623693.6 12153166.52 13626754.77 4116044.916 6940887.179 15697216.32 5838276.222 12305789.71 6724106.75 8337490.041 11887269.28 11325416.41 12330852.34 8526772.481 15687801.27 3823000.055 3744501.644 11209012.25 25782820.55 12925276.8 5265835.923 11603671.66 17247763.75 8087345.187 9701953.272 23243854.06 37107825.69 13249102.49 34106794.16 20177654.62 15060578.36 11679760.15 36553430.15 9694087.186 18094382.13 26296915.4 23853485.89 0 0 0 1311252.197 1318158.917 1317313.578 3013422.928 3201866.892 20156502.99 5618244.133 15940747.28 8734798.715 9919303.672 11883809.27 13473145.11 9146154.757 15322952.78 6995162.347 30048830.96 13515829.34 6433024.714 9519417.252 8298373.924 10486971.16 14491336.86 11083545.72 2771974.909 2566197.812 12524389.08 9866995.845 26255882.21 27641177.84 10708763.21 15985196.46 46892277.22 36123803.35 30960599.02 14180391.61 23925575.89 9083671.963 25782879.35 9271016.59 9305045.876 10511432.41 14457957.6 13411139.7 11739819.02 11842270.3 1274773.072 1225125.427 1239349.062 1802031.098 1850754.097 1833482.334 2661867.106 2810752.931 15918649.22 3536253.397 4380291.593 3852669.309 12091046.57 21821718.39 10684497.73 15246970.7 8174392.059 16449732.15 25054064.33 33148643.49 25598583.73 17146412.34 11120723.78 17593079.94 8929684.13 2761028.794 2534745.452 25181558.98 25407166.05 11477734.08 3912014.606 17436228.48 25284206.47 40422447.2 18513128.66 9641461.529 25393609.52 14076773.74 18361412.24 14367782.17 9670505.219 6722418.701 13997835.55 11252590.52 10592199.08 2021230.993 1978789.655 1915152.396 1815273.148 - - - - - 255.9877 113.2 4 256.0151_27.4 0 0 0 0 5601006.611 5253486.88 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4768507.239 4739137.798 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4338500.47 4297772.305 436562.0514 914970.9686 0 1281075.947 0 1906965.181 6167692.902 6463663.734 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5478861.632 4782344.346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5235703.121 5223147.291 0 0 0 0 9461583.889 0 4879905.45 4658208.469 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4611999.038 4562719.8 0 0 0 0 0 0 0 550794.1735 562898.0353 0 0 0 0 0 0 0 0 0 4479187.717 4162357.629 2686989.136 0 0 0 0 0 4419996.469 4452724.51 0 0 0 0 0 0 0 0 0 0 0 0 410749.9358 0 0 0 0 4457116.62 4227883.22 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4343509.817 4147377.097 1017481.309 7036490.35 0 0 - - - - - 256.0151 27.4 4 256.0304_123.8 0 1339183.859 11487952.93 8329254.891 28563124.61 27591423.92 0 3490759.621 10484170.49 16749841.18 20353697.95 12832829.97 15938480.1 14090544.74 3867940.689 15220132.15 7038539.612 1206894.641 14158408.89 3925736.724 11816056.59 19819471.67 823862.0306 2277468.394 31268587.18 32414880.69 2332021.906 12278242.93 10171319.22 8466689.302 4274512.691 4406488.895 19847688.71 7682892.729 14238451.25 11172075.06 8779442.241 6666635.942 1778113.008 3173196.935 2926131.205 17275055.86 26727577.51 17575041.27 40650536.88 32162139.46 13171210.2 11966612.9 0 2292507.346 13820849.97 13921919.67 4907863.658 4435923.363 8846459.375 4557379.265 4990562.016 4995019.052 7178630.319 6617383.237 3288762.357 4733236.988 22152233.26 5083026.146 10003465.86 4211786.245 4958992.264 10249961.6 5753933.74 6038713.934 5369474.315 6754825.869 3884721.773 3608303.597 6629849.507 28707945.52 7467184.86 4060534.477 7297976.896 12029868.99 8099563.703 5359853.936 31865652.82 20854069.58 19761885.33 19136530.43 18779349.04 7890708.854 5502699.036 26352170.43 6261892.704 17454866.04 42625094.31 39149177.2 13523258.1 12635629.61 2561531.079 0 7798751.79 7439410.549 1403232.365 914169.9643 42534026.21 4790429.18 11035137.36 7327731.407 6819863.759 4785863.915 14209992.88 8065015.977 17741265.54 3314157.992 34353636.83 17611420.63 3762598.666 2725889.973 5586261.907 14872814.84 12953496.32 15713366.69 1036671.317 654325.5159 6829731.931 9006789.834 12779436.11 31608181.81 3602070.57 10881331.43 26931745.41 12433745.22 24323819.66 8892333.945 15143104.73 4076230.787 14677747.26 6859946.592 3015884.45 6873143.86 25792538.84 8592121.004 29690970.34 26352367.04 7433651.468 6488362.34 0 0 7869102.233 7982630.396 561293.604 284754.4226 29035618.54 324354.3933 795007.3885 851199.3548 9081209.146 12745123.01 10534977.93 25319437.74 6580700.367 6261764.135 26466494.77 22438637.41 39069350.61 20117045.7 13931410.39 17955511 9217908.793 340741.4276 166233.0011 26791991.74 14400028.25 11511769.21 1218691.347 21190456.32 24895128.86 22504049.02 20039902.28 8719111.946 17556608.94 12280300.06 7634746.587 12594944.28 11095312.85 14513786.7 8838511.938 20082114.11 18379236.74 9054504.63 8254792.683 114482.0823 121585.4883 C14333 Propyzamide;Pronamide;35-Dichloro-N-(11-dimethyl-2-propynyl)benzamide M+H Unique NA 256.0304 123.8 2 256.0552_27.9 0 0 0 0 0 0 0 0 0 0 0 64701207.32 0 0 0 0 0 0 0 0 0 199784005.7 0 0 0 0 0 0 0 0 0 0 71274764.01 0 0 0 0 0 0 0 0 17542279.42 0 0 0 0 0 0 0 0 5426336.645 0 5484110.924 428172.7752 0 0 201712049.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3372487.901 0 0 0 0 0 0 0 0 6659996.757 0 0 0 0 0 0 0 0 0 595031.8438 184067.6123 0 0 0 0 0 0 4948681.345 5666170.49 0 0 0 0 0 0 0 0 250709791 0 0 0 0 0 0 40622912.68 0 0 4938878.76 5090945.158 0 0 4820311.618 0 10343027.85 0 0 0 0 0 15186697.44 0 0 0 19272675.37 0 0 0 5154399.337 5074555.806 0 0 0 0 0 17098390.92 17928154.15 17523761.91 0 0 0 0 0 22133779.55 0 0 0 0 0 0 0 0 0 0 0 0 19627536.35 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18386215.9 17894166.07 19258886.37 0 0 0 C07315 Sulfamethoxazole M_[+3] Unique InChIKey=JLKIGFTWXXRPMT-UHFFFAOYSA-N 256.0552 27.9 2 256.0665_112.2 0 220642.2014 0 0 2490754.279 2569837.021 0 0 1122183.068 1211502.899 927383.424 1102180.21 1562938.478 1048137.802 802382.7497 1337846.929 1290842.155 0 1317144.421 0 1407839.779 2641325.683 857071.9949 1163461.819 3373681.764 3915904.287 0 1103037.583 1409888.478 289442.4445 1059642.09 924280.7667 1277494.58 859973.9389 1173631.576 1172184.448 1279248.33 1538052.878 956038.7328 736844.4534 848450.1494 2549828.896 2603049.518 1748470.72 4260111.625 3959221.06 0 0 346413.8425 421970.3721 771179.1496 823739.0357 860547.3653 1034534.989 1783908.747 0 1318520.157 1423547.037 0 1381512.944 0 0 990962.0485 2909507.759 1514105.166 1105321.979 1684909 1103565.048 1413858.687 1169135.705 998746.5851 918875.5134 955750.3292 1052627.706 727798.1229 1804118.647 1527206.001 927437.1363 1098880.368 1253926.987 1562474.068 1263207.226 1829750.704 2315419.688 1608884.93 0 1301372.627 1424319.173 1529947.257 3366649.946 1235402.817 2194215.457 4554703.02 4535252.287 1132007.441 1079318.826 817882.5971 352776.9487 266152.8503 329432.7169 670851.4216 888476.1565 1081223.499 461413.6084 1207197.305 917467.759 957625.1919 1282644.624 1425046.663 1101452.318 1905725.151 526050.5747 3277270.198 1332341.84 710358.2943 1387208.219 860578.3568 1551201.65 1550174.246 1217333.964 642436.5643 522591.8691 1615875.877 1325851.072 2702255.189 2847804.78 1212570.607 2249758.458 3469608.557 2449351.163 3588703.448 1758264.495 2539995.525 1320160.26 3475696.698 1514147.622 0 2058874.147 2597681.705 2945374.677 3662706.608 3347733.068 440036.7737 368901.0929 267479.0465 176763.0892 126162.8493 0 390388.225 395220.7331 2065913.308 351614.9285 442201.8533 612775.7833 1763024.162 2351688.148 1617224.58 2312584.938 876734.2343 1780460.081 2941807.252 3333241 2480556.315 2176983.629 1381553.33 2603368.062 1241734.878 384889.665 401425.6581 2994112.341 2844509.416 2024796.528 687934.7266 2133985.185 3269079.769 3374419.138 2832751.093 1317729.721 3127872.893 2069840.554 2564812.337 1922107.139 1756514.815 938036.2134 2061249.462 2401454.711 2047021.085 167641.1114 155737.8403 191907.3982 305234.9447 C07268;C07573;C07843;C18972 Nitrofurantoin;Prontosil;Sulfamidochrysoidine;Prontosil rubrum;Ketamine hydrochloride;Crufomate M+NH4;M+H-2H2O;M+H-H2O;M+H-2H2O Multiple NA;NA;NA;NA 256.0665 112.2 4;4;4;4 256.0937_55.8 1759417.169 4735580.974 0 0 2756574.673 3086412.737 2772670.347 590957.026 2115525.965 1639763.465 4133571.836 3142526.252 3041953.703 0 1394041.433 928589.1035 597631.4838 0 0 0 4758669.077 3577934.427 245533.534 2082198.497 2459562.598 2542524.648 5201168.092 2135828.659 977551.0423 976534.1212 11012060.21 957963.5385 2948684.407 5887721.012 0 8032686.165 1573272.549 2474728.721 540331.8318 9441075.041 3992114.254 5877295.542 572078.2165 0 2669055.804 1927458.256 426148.9099 2295244.592 1468743.394 2200212.321 1814435.357 3163867.733 682570.8123 915995.0087 3926610.423 3492195.196 835375.157 1681298.376 1063259.31 1019633.815 0 822910.0587 1399116.366 1771786.105 1930642.106 715928.0146 1456872.836 654630.9708 1722390.34 1655536.547 6898567.953 2985836.665 499232.0146 327077.7152 1845961.192 6238302.237 2334199.729 1356354.089 625015.334 2588615.22 1349781.682 853478.9673 4727624.937 1567438.785 1422614.045 18543394.44 1120773.546 4486948.88 919927.6462 3461206.033 652367.864 1486310.452 1984423.13 3925129.354 1685706.606 1772070.624 3858123.643 2051812.114 1274046.707 1213724.351 783881.5928 770435.8164 1643703.102 1292875.096 12669417.19 1151289.239 1901287.461 1007917.888 1723108.489 2809365.838 0 747060.8974 2228145.924 1067959.007 1166407.411 1659778.317 1015665.816 1355360.165 1142832.896 1508827.412 766369.8891 892840.6968 2019591.606 1068435.446 7385640.804 2595900.26 801537.1537 1446767.901 6410183.675 10688638.95 2115253.995 6635039.631 7008704.827 1092801.637 12172779.2 1095600.836 0 1475905.659 1501458.555 844982.9053 2341044.791 2366784.794 1342184.294 1212653.749 2392577.76 2208390.034 818801.4333 1151623.237 0 0 980417.6334 0 0 0 4643233.512 0 1830666.265 0 304031.5061 2529843.441 9396594.878 2978078.402 1676681.441 1287899.008 4239687.944 2270064.948 1476622.794 0 0 1288170.271 2460267.367 0 710584.151 2490534.431 2279163.612 5602728.253 2489879.454 753769.7594 4013087.417 2934485.405 5158708.23 6361839.819 8857565.628 8712389.463 4969570.644 2025353.899 5292403.547 1052476.506 1019238.862 3432655.006 1744582.094 C10435;C10480;C10493;C12343;C13673;C14104;C16896;C17840;C20465 Carpacin;Myristicin;Sarisan;Isoshinanolone;(S)-ACPA;(S)-2-Amino-3-(3-carboxy-5-methyl-4-isoxazolyl)porionic acid;cis-12-Dihydroxy-12-dihydro-7-hydroxymethylnaphthalene;Nakitriol;Dehydrozingerone;Coumaryl acetate M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+H;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple NA;InChIKey=BNWJOHGLIBDBOB-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA 256.0937 55.8 4;4;4;4;4;4;4;4;4 256.104_70.4 0 0 0 0 0 0 195227.4532 272572.2998 1224181.818 0 939673.7743 2099246.946 663393.3046 196724.0999 171995.3985 269166.2882 2115319.064 0 0 401078.279 306398.5421 0 352186.0107 0 0 0 525051.9602 0 538901.5534 0 646584.4492 208164.7219 1335125.188 129299.1534 0 4300422.126 308174.3166 905175.5978 940452.5085 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2256017.663 0 0 1192324.469 498977.4284 618543.9175 464036.4166 0 0 0 0 0 0 0 1821977.295 0 0 1874557.762 0 0 877640.9153 0 0 0 154999.7793 0 0 0 468760.6344 445315.813 0 194276.5208 265219.6479 524501.8219 0 0 0 397687.3749 0 0 0 0 0 0 0 0 0 0 0 0 919576.5494 0 0 0 0 158714.1138 0 0 617542.9106 514450.1098 521681.8733 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324378.9713 400758.5309 479124.9672 420285.1006 343315.7702 343091.9138 811410.3801 901341.6007 424181.1699 2502381.406 0 483922.0283 763717.5939 0 0 4694417.338 277748.5955 0 0 1272553.583 322240.8403 0 860450.6608 378852.5492 378812.8601 448015.2207 437178.8772 259692.7017 0 295253.5604 893052.864 1439492.372 0 0 0 0 0 0 0 0 0 C03150;C04874 Nicotinamide-beta-riboside;N-Ribosylnicotinamide;1-(beta-D-Ribofuranosyl)nicotinamide;2-Amino-4-hydroxy-6-(D-erythro-123-trihydroxypropyl)-78-dihydropteridine;Dihydroneopterin;78-Dihydroneopterin M+H;M+H Multiple InChIKey=JLEBZPBDRKPWTD-TURQNECASA-O;InChIKey=YQIFAMYNGGOTFB-UHFFFAOYSA-N 256.104 70.4 2;2 256.146_284.9 706843.0569 453206.8798 1619195.484 637085.6541 854020.1484 686431.8703 865826.1047 606673.7788 1038215.28 803829.227 510429.0955 812498.8013 792319.7123 540593.7447 868523.9524 582170.6267 809090.4897 872849.1645 490721.8618 954863.1224 723103.2961 839342.0797 459939.4346 807249.0286 397559.1746 305100.0573 778195.4607 914245.2709 811427.169 758593.1688 1096729.161 990539.8988 536274.6605 501771.7773 541728.9549 517823.2818 680916.296 852053.4465 910552.7737 764227.4729 498504.7924 645624.051 851473.2024 672336.3436 504581.0778 692253.461 1722511.486 2098398.962 874026.1217 945746.3244 1380386.471 2618139.588 1095684.176 1127663.256 1125657.553 985394.8095 1018683.649 1038956.736 1059570.64 440445.2643 1118072.566 1070748.953 1003272.441 449687.697 547562.2487 761755.0101 277868.8194 498692.5069 590974.039 653648.1944 559518.3475 568138.9519 708387.9598 537008.6257 613308.344 750946.4175 741792.6948 717854.4566 703315.7535 562536.2029 711280.7628 665795.4488 353720.6955 604081.364 854410.5549 749723.3648 482950.21 554240.1052 518880.6033 386802.927 422997.1609 550511.1393 591563.5309 641377.0322 1154083.084 1623793.138 1092423.942 705730.5291 2007708.75 2385169.221 968853.9946 523408.2022 886825.2341 1021637.35 892137.4956 568285.1313 616432.185 839507.6843 1064818.713 630728.9718 879059.1911 822515.8323 1180099.649 768836.0717 719661.0035 843022.7483 886295.5068 299361.3534 659161.3242 839060.5784 441889.062 522840.82 907024.6962 790254.3817 727464.7013 571869.2901 420245.1883 698785.5816 851593.4356 587134.5018 502821.9551 831078.8425 742046.276 747521.9523 684276.7577 660622.5525 694401.531 581085.9596 616458.5068 519997.6945 508445.3262 343361.9842 1088721.879 973070.609 713143.4206 849550.2243 2129086.175 1564344.771 478322.4186 665284.7975 896632.3855 1074722.445 429755.6075 1039742.283 1246998.758 824937.0582 893835.4863 633634.9087 852754.6744 744883.7021 689333.8613 587630.1698 787094.3357 773017.6554 655832.8501 572580.866 518372.3853 743990.648 292287.0564 781741.1864 710005.4275 515002.3272 778588.4887 586020.3436 395754.2144 629061.2814 890621.9794 645638.2544 680170.1106 800004.9674 561715.1049 610305.8516 538107.8781 428587.6183 777440.877 493977.5502 780224.8381 1371541.152 1118744.093 911598.5619 1009001.297 C06536;C09176;C18056 Harmaline;Eseridine;N-Desmethylzolmitriptan;183C91 M+ACN+H;M+H-2H2O;M+H-H2O Multiple InChIKey=RERZNCLIYCABFS-UHFFFAOYSA-N;NA;NA 256.146 284.9 4;4;4 256.1697_25.6 4536794.976 4417121.921 5651192.318 0 1201877.585 730372.4372 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 845957.6811 1093107.216 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 594506.0039 675318.2113 0 0 0 0 9533294.696 0 1706711.588 1800501.674 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1640588.133 1582141.743 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1688600.029 1609348.206 0 7695914.355 0 0 3236351.301 0 1859287.717 1712700.726 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1614959.883 1238661.877 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1860763.377 1613876.345 3645541.152 6467073.58 0 0 3775200.372 2945202.882 1151763.184 1445633.101 0 0 0 0 0 0 0 0 0 0 0 0 367953.7278 2031812.982 1154248.771 0 0 1223694.56 1162056.083 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1285862.857 0 1266895.807 951237.122 8853800.305 7268747.45 0 1078769.281 C06960 Diphenhydramine M+H Unique InChIKey=ZZVUWRFHKOJYTH-UHFFFAOYSA-N 256.1697 25.6 3 256.1755_172.7 2247090.376 749583.0735 617472.496 697970.5963 1455786.041 995925.0407 865529.7831 398250.4051 951394.4946 708123.5075 702701.3999 903756.6822 1039602.329 1320112.219 767986.5423 1046192.53 1027270.65 787490.6013 1046262.434 866871.8361 985444.2204 818728.1524 463144.4044 891414.3303 753271.7182 917355.708 896933.2898 786813.9718 765072.9799 950025.4938 1202385.355 686930.8096 633073.1285 818209.2075 887083.7414 542035.2429 1136278.972 1227648.235 494339.5328 882741.9464 894127.2518 786307.8337 549481.9028 937493.1734 795991.4266 813296.1729 533174.7581 1063268.887 1066218.069 734539.97 1044534.004 1008926.629 946951.2993 1131809.979 609601.6292 1020864.416 1167173.238 1087727.311 441764.5663 889998.8644 843879.8971 1244545.482 1002961.661 790373.8799 1006805.095 1744447.633 773304.7853 1230439.432 726913.6635 622903.1788 737412.3586 761092.975 841233.307 1309248.712 969912.0896 817266.3303 1076764.495 1170713.862 990628.1662 618043.6514 760468.2908 963086.1714 1120517.064 654694.7835 526382.5497 783042.1581 648249.0591 720741.5889 803198.4116 674496.2641 968031.3078 582505.8106 1012433.608 749582.8597 1126453.807 0 0 0 0 0 1126679.854 0 1030165.236 763416.273 1133837.237 999318.8386 1199511.254 762149.2168 943388.8398 707629.6151 925051.0431 952261.2192 988716.1801 1921688.3 1085053.554 913962.5011 741579.6236 774689.6123 744808.3069 721976.0004 569111.1983 899587.3071 814338.4752 835175.603 501923.1428 420616.888 765205.5748 595824.7755 675185.7399 475741.297 724124.7084 608849.8249 847094.3276 771847.9144 1018514.924 703876.9295 430090.7371 1228681.476 541561.4659 612235.1994 791747.1782 1034807.654 0 0 0 0 0 0 710716.3995 0 672075.7692 0 514330.3 987361.981 861757.7115 713708.9432 834914.9655 885226.2634 648667.0344 588949.6966 788295.4824 651955.7152 0 786392.2853 1465617.555 755945.344 475780.8698 0 0 1062771.638 1237925.59 1355530.366 598156.6969 886047.6964 807794.196 823204.2794 1171697.026 619497.7373 1028809.806 801163.3359 910316.1978 423580.4865 1151679.336 953750.2057 648001.463 845543.045 838461.4499 0 0 0 353664.3206 - - - - - 256.1755 172.7 4 256.1755_27.1 1296766.992 12012238.12 0 0 11194619.19 9975716.542 299384.6448 2711150.957 1472980.162 2340584.51 923568.7684 3454118.85 3668877.011 3169354.453 0 5009726.71 0 2423749.954 4840916.962 3503319.399 1763978.409 0 1179847.518 20456870.01 10141251.62 9928855.779 3821945.029 4746502.644 2157581.517 0 4874521.939 9014717.104 1341724.505 7215771.434 0 8505211.178 4344045.176 4454590.759 2126658.217 1207185.163 2745608.082 1870107.114 14490869.92 3222259.772 13995360.54 15266578.73 0 0 10928138.48 4943840.052 1491149.602 1507777.709 2617224.941 3005180.094 1938382.266 30093294.11 2429311.799 2271567.147 2735205.222 3158556.527 3150401.16 2739470.429 4371198.166 3510414.44 3178324.698 2825653.348 6865452.85 3211266.538 2759375.284 2986479.725 5036680.481 2428193.324 3237930.916 3042775.191 2897361.434 2158814.861 2972335.933 3980727.361 2296387.291 3018478.112 10477561.83 3551314.955 3235511.277 5830634.741 2947539.791 29907781.6 3423527.765 4141841.107 2194312.359 3016990.257 2125373.958 3323278.73 3540612.266 2955607.48 1190266.481 800615.4464 4234596.859 6062772.16 400309.073 0 3393179.12 3123710.338 3379030.914 2576879.537 12993576.96 2693058.801 2888777.753 3575413.372 3639988.505 2661434.234 3948389.019 2439392.18 4238033.228 2341852.817 1273015.737 1530756.008 1904238.774 2709007.733 3791445.918 4667488.835 3350643.91 2694115.551 2781695.752 19965422.93 1821488.599 4273424.239 4429429.018 2515502.491 2828036.882 684658.3967 2717843.339 32446287.11 4556182.87 9965627.659 3176323.139 1233521.215 2486763.237 11254345.21 3770774 3637403.313 3489461.062 3576875.513 1440338.068 0 3974904.947 2949510.033 1730070.097 1329886.915 2135358.854 2112387.984 2482686.916 2024966.826 1295894.074 2403481.208 2883705.784 2250787.699 1935117.964 1611790.191 5596793.488 30738759.09 14441837.62 4171772.922 9249028.9 1569929.796 3733268.199 3968565.942 2786912.622 2231609.956 2024326.602 6403035.167 3017314.307 2550569.244 2628604.343 23437860.64 5706681.51 6117772.067 2494415.705 9421300.157 2507000.072 2903172.612 2349485.1 1994134.889 2799980.671 11916880.39 2699466.383 2146473.15 2545579.995 1432816.366 1419789.399 3855707.29 1296875.275 C11079 Pirimicarb M+NH4 Unique NA 256.1755 27.1 2 256.2353_11.5 1034650.059 249303.0596 260076.4112 262505.117 182276.7509 225380.525 257059.2424 190982.3953 222121.792 127340.682 236798.5319 216739.7815 227983.6133 238824.9762 220226.3937 158271.2758 249253.2952 204959.532 209678.4329 177077.8317 156508.9971 197986.515 172893.4824 170060.2342 176862.8084 186182.2127 183990.0947 216305.1732 197649.5691 154837.5383 180639.505 170793.8431 120956.7501 179766.1413 184458.916 175704.1293 215732.6763 189597.2886 169601.1584 179195.0958 232269.7721 186297.7073 168687.3612 184951.9974 176074.2514 162121.1675 177875.7195 162393.4197 132265.0681 125382.9405 102615.1087 168684.5555 116235.5199 48889.74573 167012.1453 240424.7561 272190.7638 135967.079 111889.4825 162507.8922 196263.0133 254252.0437 279740.5325 670209.7179 307267.8829 341904.6078 324476.6905 405925.1346 432851.4286 314217.4107 248407.3071 310808.9777 244217.3105 251627.3492 166141.9591 238238.5527 273644.6081 234117.8775 238404.9238 155752.1921 230002.0955 156474.7647 265152.6135 256664.4248 160802.0446 233521.9862 265350.519 188544.1551 155886.4852 279032.6397 171660.7498 234547.3976 153049.4772 149665.5106 195472.4787 101291.7516 135319.5365 187495.4146 180255.0086 232463.8491 229621.0212 180740.1942 138502.4559 262845.8089 231272.0896 191412.8387 0 297066.1255 292450.753 0 390022.6455 226954.2976 326908.2714 279420.4661 309519.9401 324048.9113 273546.4864 253541.0282 212790.4735 299207.4111 172716.3034 234577.1017 238546.2789 224043.1843 211501.6769 242325.3353 330254.9736 228041.1132 198119.9 245934.7564 217962.9109 307442.6271 238196.9453 303612.8959 0 254368.3594 150920.3308 252595.8149 227015.3951 294091.399 130545.4129 183035.3015 151138.1252 211039.4928 157649.6747 173823.6066 207285.3238 205973.7436 181831.7315 231427.9088 178816.3194 246710.2619 192826.6231 191804.1712 267365.9305 291997.589 257658.5569 217942.9628 271390.0448 123762.2271 151977.8146 179257.8414 132743.7247 203093.92 156127.587 224272.4638 219079.9966 192079.5495 221849.4397 171236.3486 193697.0632 146118.4812 147181.4187 152997.593 144207.2561 134792.4481 139432.6307 206166.6231 173138.7891 191409.2457 158326.7945 130955.8661 157492.2567 144220.6239 224738.8119 232067.4664 140237.7591 205387.8485 155669.6416 242649.0995 762125.3577 - - - - - 256.2353 11.5 4 256.2353_260.4 1214374.028 1087775.677 1064996.783 1466382.505 992643.6708 800068.0633 464888.4782 576721.8927 975740.8022 1179775.723 733946.0666 1117972.911 968596.918 1308024.069 1173862.386 690324.5004 757478.7142 766990.2871 1040595.941 824403.296 898089.1254 1140305.813 689142.5341 595162.6948 887519.5425 579816.1652 631601.5623 502207.8105 606218.8371 906718.7311 704085.6426 833934.4014 558006.3837 787738.0518 837554.6738 490406.178 270684.9126 458724.7246 379124.5564 825787.8492 526072.0096 449890.7789 1002104.66 691546.7837 483673.4779 560411.6349 254740.6386 787093.2291 760456.6681 500426.4693 837992.0004 711085.5607 260226.2309 881818.3058 1192524.003 459557.8981 761733.3649 766724.1217 719615.791 1152626.846 743273.5778 684061.6839 576505.2998 932571.4828 1766239.781 1368535.31 1718029.561 1080895.444 1051763.82 1209189.826 1244761.155 357166.2379 560979.3116 993333.0274 854120.1602 541032.6304 705714.7615 721841.7537 801102.4908 713818.8305 902615.8501 353771.2506 426046.7379 760017.92 602803.243 444440.5577 787218.0991 594730.9902 781284.8255 993823.6966 713787.3062 695243.7463 336133.1373 861441.9606 522733.6752 902525.3639 799252.484 937277.0525 1084836.711 992235.4215 380417.0973 768688.144 674351.1581 602120.1971 649798.2831 501209.6174 1130754.1 700429.9104 935463.2317 1215419.31 1095178.57 718681.9568 1165511.336 1337616.726 734664.8297 512151.9167 669695.4019 612464.2882 1141568.722 1187989.678 779529.9979 440632.5556 631817.6626 934788.685 854278.344 999921.0575 487053.0651 943790.379 821730.0147 749194.5925 376392.5847 1009754.44 340035.3656 711533.3688 262863.8299 543518.5616 1333796.676 415171.6542 373357.7942 703907.1072 539179.3201 858921.1539 453188.2314 702084.8043 478363.4215 1500342.575 1081157.036 299324.3008 503818.5312 476139.1597 1420825.131 683888.5482 771344.4609 676510.3456 1143689.876 563864.0937 647272.4049 848087.4761 1018835.319 198347.4342 641656.8769 1080038.258 680280.7382 1040247.663 0 561952.2877 853373.7453 589970.86 1108944.601 916222.3932 982847.282 957547.5796 732032.2559 312763.0863 590131.688 628683.0305 452247.7256 405629.252 708253.6938 595102.1496 850047.238 470218.9358 541241.7385 671810.075 842373.112 485459.5794 676323.7852 455119.8208 1388172.959 1221190.83 982344.9138 - - - - - 256.2353 260.4 4 256.2635_164.2 4544682.397 3720952.156 4104611.918 778708.1549 4125619.165 4331268.456 5992471.066 2781070.885 4222237.342 5721083.206 6119981.863 3986084.234 2874135.039 8985139.172 5015310.572 2723004.273 5958624.179 5314988.834 5373948.803 4492887.777 6538406.526 2807428.457 7022787.332 7001283.065 2296329.128 6643106.468 6415376.44 7672477.552 2798300.142 4975293.518 4995254.9 2814202.263 4982431.014 4570951.158 3828603.395 3074889.245 5535630.679 5761419.659 3683488.007 4841066.903 799247.8334 2970459.159 3673584.14 3558106.153 2038684.995 2515290.421 5064156.634 0 4107528.97 8319922.521 4802309.814 6190101.688 7050859.309 8722712.278 9284709.62 1346556.083 8590033.383 5857199.296 8139927.102 7660100.033 8357017.531 6406934.256 4029315.917 3493805.096 1101673.41 3649700.418 3772781.369 3837590.258 4098545.756 2396241.703 3757570.941 3402324.594 2430513.12 2850965.222 4040072.556 3186626.837 5120295.462 4523276.818 3797231.871 5234512.495 3661292.213 4818099.402 2919894.66 2791937.49 1542535.139 1760332.725 4052340.162 362818.6403 3763218.876 3466877.487 3778106.512 3262193.857 2718145.269 551274.2063 4279103.915 2546420.055 6559815.108 8087731.539 4442423.264 5376200.443 4438431.594 3886579.675 10646916.28 5734934.36 4558111.923 5255652.664 4352213.476 5059557.476 4957127.872 5534240.862 2618764.019 4056577.349 6597929.979 4543957.661 3861792.463 6177813.917 5887917.863 3947414.194 4968022.883 4857528.42 2724834.212 5494690.748 3552439.176 4620840.878 0 3637048.673 3440235.069 6764452.852 4738116.903 4850491.799 3875940.223 5845468.081 4937790.416 6074541.369 5144693.845 0 5468836.29 4591133.532 5757583.329 0 0 0 6138390.082 6175494.383 7894790.327 5824265.649 3883447.286 5403458.711 4264555.301 318567.1317 1326447.211 4912615.174 6706574.775 5563512.443 3310843.135 4368557.297 3899352.249 7476071.296 6446622.691 4925108.352 5567138.22 4001270.032 5818491.959 2453827.858 8368142.877 5977608.098 6347871.82 882499.519 0 6649714.143 3101550.439 3985214.346 5437699.21 6727216.937 5202378.052 4331888.384 4455082.749 3754988.408 4267119.754 2168831.546 6013297.958 4182415.936 4981243.44 4889740.453 3165401.775 2171287.599 2524495.853 4942652.268 6410200.809 4573815.017 3972516.893 C13915 Hexadecasphinganine M+H-H2O Multiple NA 256.2635 164.2 4 256.2635_23.3 1222584.76 73399580.07 1457875.477 1821624.777 1199372.453 1263004.764 1654977.917 944272.5167 2889155.712 3085456.082 3004795.385 2085643.498 2080305.587 3287367.646 1956543.105 2172265.629 4063578.718 2451331.941 694017.0069 2737888.904 2545744.419 855492.0588 1005950.192 1429842.109 1235775.499 1270935.818 6711558.816 1671400.814 2036196.768 5519650.766 2339647.508 2731536.848 1400367.909 2823519.494 1430385.628 2905102.649 2639459.213 2548301.243 1809984.336 1373016.48 3393565.08 2526947.312 5366601.649 1005037.132 1333409.976 1153776.324 2360001.517 2352068.686 76461335.78 75164843.84 3979818.212 3796475.137 1370348.459 1460818.537 14907830.03 908022.4578 2993548.641 3009795.487 3666420.45 3495014.28 3388297.356 2191885.686 1774998.066 2994781.327 1531600.955 1861569.347 1844669.728 2139619.951 1749646.221 2051534.949 1950442.435 3217502.697 1341852.447 1098324.484 2241980.095 2014149.548 1014126.384 3097166.378 2279472.186 2398922.651 2560204.143 1440917.127 2836968.159 3107751.269 1647489.046 1623508.175 2839071.086 1662727.364 2407654.796 2008811.75 1305965.896 2833950.012 1218392.407 959923.1456 2588752.569 2044407.229 72497235.62 74266754.93 3266857.323 2994848.176 1231860.841 1187777.342 2486602.923 3335870.04 1880509.523 1740902.355 2377256.685 1621664.357 1714758.676 235585.8618 255891.5899 2487900.245 1547805.454 2631888.789 2084979.789 2302440.974 1897241.788 1963136.357 1561994.864 1942030.916 1339186.432 1164530.844 2121721.72 2573138.124 3122499.78 2998641.312 1600827.357 3211321.048 2869420.924 3295687.141 2663275.273 2832793.361 2849015.07 2364015.882 2642095.6 822655.7509 3244658.263 1573309.104 4110795.751 2975938.602 2909180.446 1252271.01 3092436.944 3702437.417 72959986.59 71950113.26 3061341.585 2461968.885 866538.4768 848067.3217 1624133.132 1743710.374 1294612.678 4038286.894 1697502.879 2275388.482 3642886.179 4678971.102 2155441.152 1982198.341 2232266.975 1737079.49 2797764.939 2720717.785 2220918.469 2364734.454 1976247.695 2162713.642 961209.3752 1569423.013 2981610.305 1727210.251 1797180.61 1432409.055 4015675.814 2373048.965 2654078.936 3140285.752 2638315.738 2365059.77 1740747.147 2697577.751 1577211.097 4201679.602 1502135.698 857687.4292 874482.9005 2137174.719 1926858.532 72894771.78 3051812.826 C13915 Hexadecasphinganine M+H-H2O Multiple NA 256.2635 23.3 4 256.3001_24.8 0 0 0 0 0 0 2111517.022 0 0 0 0 0 0 0 0 1394100.688 0 0 0 0 0 0 0 5308871.055 0 0 0 6643801.451 0 0 0 0 0 0 0 0 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256.7465_54.9 0 0 0 0 0 0 0 0 0 0 0 0 0 1346792.333 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 611079.0244 0 0 0 0 0 0 0 0 0 0 0 1647008.104 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 637648.8164 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1438004.343 0 0 0 0 0 0 0 0 0 0 0 0 0 967043.2398 0 4442239.709 0 0 0 0 0 835460.1097 770698.7344 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 799850.4823 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 852785.3148 0 0 0 - - - - - 256.7465 54.9 4 256.8158_56.5 871980.123 16117848.35 8733903.843 8191410.028 1842874.17 1038761.389 0 1082228.655 0 1733267.552 1703268.948 699868.6853 1447606.166 0 1177326.925 1269331.869 916781.6314 0 1249360.96 225470.2697 953977.2786 973873.4152 885556.5731 0 1639080.626 0 0 0 1003379.204 551238.068 1041488.137 968305.3325 0 560754.0127 666833.0776 1646828.263 0 888414.9009 0 907141.876 1006624.501 1094757.488 1106281.432 0 1331335.943 2974036.554 5623631.803 5247628.906 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1480928.274 0 501770.015 0 0 0 420691.7084 0 0 0 0 0 0 0 0 0 0 0 0 0 1486193.017 0 0 649199.4543 0 0 944129.1705 0 0 2604686.813 343719.7704 962460.961 0 569631.7181 534737.0245 915249.2238 867098.4313 0 0 0 1087846.427 736678.2151 0 0 630052.4169 565146.2878 0 707693.8625 806831.6387 4300706.204 2167167.699 0 451913.5951 576834.0764 0 974060.864 482950.5517 0 757572.6928 552547.8399 1926906.265 0 0 804667.1546 758708.2484 0 529162.4662 0 664682.0339 0 5464990.969 614204.7581 646495.6815 635204.8689 721817.6009 0 0 0 0 0 708157.588 638630.3378 595624.9081 1781515.982 3416537.765 4856567.364 0 826072.4662 0 0 0 367663.8334 1870106.104 610611.512 520485.7684 1120607.904 656467.5209 0 0 0 603465.5053 597247.458 0 695894.6814 0 590459.8633 393419.8491 0 0 0 0 0 1532051.189 0 0 0 1486440.92 868047.4614 1306373.487 589084.7247 0 0 0 0 - - - - - 256.8958 54.6 4 256.9091_238.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 774716.1545 301162.205 0 0 0 0 0 0 0 0 0 592638.5656 633978.3864 369440.0411 631368.8801 909947.0888 700987.9858 609863.491 878948.0028 708785.1985 338973.4845 269393.7124 1391062.742 1257408.944 0 0 586451.1425 689372.6803 898820.0022 642761.9906 170626.1285 666151.2205 508804.2808 557737.7426 776899.8325 820503.6658 909103.5828 411523.027 494286.9551 984279.3284 395207.1102 588001.0487 736608.8553 581101.9274 559769.7669 298552.626 0 0 564175.7772 815112.5483 959851.2087 218983.7137 952089.316 845021.8515 255526.7565 507804.564 0 415331.8082 559166.2764 728764.1195 802134.9978 464599.8353 1038485.612 1157630.512 275705.2857 401783.2156 780209.5496 393915.1225 354092.4927 0 1014548.886 183367.4351 481775.9118 563291.8332 0 0 512249.1584 658414.5305 800675.1214 466580.599 1010704.598 485261.1637 1010325.576 1017980.247 676120.4167 386748.6837 0 0 363609.7946 48722.61297 0 0 0 440632.7729 412512.8876 778170.4336 0 610580.3361 507977.6683 557003.7114 0 456464.4283 544936.0423 321181.836 489097.7781 428784.5938 312833.8984 56978.33587 0 0 1238670.561 1095841.846 0 1120431.764 700084.014 456330.5162 326190.7907 353464.4912 0 0 262893.4254 459424.9398 254925.133 0 0 0 0 265638.2209 602243.1131 1123670.575 1236737.624 520517.0451 0 145597.7778 860141.452 554401.4145 0 263460.9121 413387.1236 398548.457 0 766227.5973 337094.5849 0 0 412436.1482 368898.9151 315864.3859 485972.0721 0 844797.4299 0 270548.8255 - - - - - 256.9091 238.8 4 256.9299_277.2 0 0 531346.781 0 881099.0889 844377.1666 379397.9289 416748.5254 1045548.999 634893.8347 920049.351 948786.2065 798597.6132 686492.6326 409553.309 0 756242.5422 824639.7965 780255.7426 633035.7918 1093629.611 525769.1549 880956.1289 1726345.09 609395.9487 0 490888.0795 1285355.445 0 1058419.48 450083.4177 1128982.994 1027980.657 806549.5996 566428.3793 0 0 685778.9984 555339.2879 982010.0533 382515.3605 0 0 0 0 0 0 400804.3316 297904.0226 1087439.147 905964.6736 628596.4889 796269.357 593051.7229 758562.6107 1086081.044 1471488.329 262065.7797 1279742.613 538823.053 907387.6861 829380.7569 1043719.329 436010.4761 878200.8047 1095084.058 1153697.192 559895.3857 897534.3895 527948.242 1115434.458 527537.4922 742765.2633 695510.3824 212390.456 772163.0266 387186.0228 576895.465 472740.9389 541860.2815 1009925.94 888143.6821 926224.6116 322689.0476 827808.1006 0 641923.4632 831997.3964 846254.8358 736440.8613 327468.5485 694834.2679 620472.101 561358.4892 360409.3045 368772.6233 459287.6704 990639.4582 673370.813 636976.1507 1075616.084 924838.7584 0 540117.4892 432617.9156 0 771607.9677 761905.3119 556051.7104 0 0 834911.3752 0 0 1010423.954 1131279.779 703411.3674 711439.6402 0 934574.3393 809363.6794 515503.4707 0 1030093.538 0 761141.2752 930583.4249 458852.8956 0 0 0 0 1152040.906 659252.7053 0 692164.2846 369096.2431 826254.4728 0 0 697828.2737 545058.4344 827208.6465 0 162436.7399 461191.9032 0 0 657829.9238 795246.2024 0 1161701.962 938490.0658 907885.3137 953463.0081 944659.3599 0 0 957686.0541 0 0 0 0 0 0 0 733024.2922 214620.1189 872480.5602 0 0 0 654076.7003 468973.7711 0 0 0 720713.3799 392387.1211 0 0 0 0 828764.3005 699377.1882 982990.851 390768.0748 0 0 505193.4044 110265.2843 C07971 Metrifonate;Trichlorfon M+H Unique NA 256.9299 277.2 3 256.9475_156.1 633011.9053 0 3598968.022 3855131.39 810830.9271 876248.9942 1046885.199 1508996.406 1537142.479 909856.2646 926907.2667 1302510.526 993212.2492 859181.7245 1669675.503 0 896391.3951 1032168.491 769096.218 1280211.565 1116803.903 0 1111679.6 1097820.241 707716.3697 1081874.888 1211123.17 987277.5328 0 1042978.11 946223.7557 1093944.149 1452915.297 1288325.924 841897.9195 0 1055155.969 990937.6391 1011463.758 1151209.496 846056.0571 938241.0769 0 785223.4826 917028.4199 0 3147881.211 2861843.554 3191392.499 3407345.644 2649839.32 3572010.271 1260788.822 1823251.12 1037778.067 1164048.063 1138867.625 1586996.193 1678077.562 888386.3655 1162017.967 736043.262 888767.5957 790392.0659 1746451.12 1840167.542 1402962.205 1351123.391 819378.3183 1177021.078 1374820.968 1337738.047 1393814.021 1519650.882 1305382.024 1004995.844 1093984.473 998567.7285 969921.7644 682494.281 1308869.028 1274914.924 942098.6669 1173182.376 404447.4337 812701.4193 898656.315 1052609.803 949926.8635 1105080.869 734138.4531 1243949.362 1034263.992 978967.4815 2686764.067 2486374.316 2846253 2994602.834 3099913.432 2789566.82 1291898.822 1589679.959 0 833363.7207 1396270.585 1555621.467 1086649.534 950917.0814 1249088.574 574338.9099 1178518.298 1133202.194 1405647.512 1095594.959 942533.4923 1246194.948 849309.688 952853.7775 0 699900.7999 1102963.883 1318562.754 1163661.533 1358360.028 3162037.86 921761.511 955892.6024 1420827.633 901031.9689 1735365.177 583695.1556 1570581.421 1583425.228 1720504.535 1728080.701 976804.181 840974.7856 1195000.68 781123.7666 1242652.022 1024940.666 774719.0975 3040991.337 2539984.211 2842207.685 2612779.985 2902267.68 2050326.714 1205361.117 1156562.619 1596821.722 1509268.909 890212.1113 918225.069 882917.2385 842322.8469 862437.065 1832557.797 987493.6424 971410.5887 1081088.153 0 0 623117.9791 0 794030.0621 634534.4954 1318669.152 1115533.201 1006775.574 0 788935.163 1286745.803 942181.8189 586933.229 1776558.945 832182.7314 1008907.285 3504345.52 1214649.154 836712.3384 0 1000300.466 776275.9736 761130.4283 1102172.597 947567.7454 2585732.406 2325900.025 3035597.838 1180595.306 C11009 Chlorbromuron M+H-2H2O Unique NA 256.9475 156.1 4 256.9536_267.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 442088.9901 0 459627.9298 0 485531.2202 0 0 0 0 0 0 444834.3998 269691.933 0 0 0 0 0 0 461792.8668 424408.0173 191800.9867 1009600.52 1201559.682 282073.3147 482429.1731 892499.8092 430328.2239 747626.457 856918.1288 560373.7834 327659.8143 656150.7361 1065381.563 297557.8187 1051624.98 473217.6039 382888.0759 474092.1144 553410.831 505192.2553 419798.8729 680668.0707 222170.6504 854859.0619 327941.9594 707429.314 320359.613 507191.6846 459347.3261 476653.5672 748106.348 243832.355 256518.5996 397375.8296 613735.1437 193638.763 514548.559 0 707140.8912 643042.6688 687383.7537 689218.5692 331168.6679 301595.7381 416849.6013 345819.9891 258197.3459 258403.4619 407364.2571 713641.2774 381077.0977 728305.9033 681264.145 608032.6121 0 786402.0288 92364.40112 0 715624.7998 482402.3307 706234.5674 227102.326 275702.2232 495767.0075 0 0 796352.2392 642563.2602 664546.3996 494982.6382 0 691686.937 602909.2127 795589.2691 859301.1747 401774.2874 0 114458.5361 522149.1746 75453.4632 0 0 0 0 266524.9825 602133.6431 0 823172.9892 0 384698.9559 668939.4276 498244.5105 225768.3782 705810.384 225243.5988 423467.4381 261207.7907 390056.8412 0 0 408109.9431 663310.5074 0 473062.2954 368017.1394 663414.0369 0 356343.2022 602900.2926 0 555558.9959 0 284933.2376 0 0 0 0 505113.9469 653071.7532 1003564.17 480268.9851 0 0 310622.9793 779817.2048 699980.0757 0 0 824108.2927 1128538.59 0 491016.8485 862058.8171 0 0 249737.6314 98875.66059 739483.7215 737655.7665 454873.2886 487625.0989 396983.7165 584129.9549 - - - - - 256.9536 267.6 4 256.9619_15.8 0 0 0 0 39429.43942 84237.80719 196320.6648 0 131320.8498 100613.9425 96058.9803 103422.6086 73958.47393 101407.3125 211207.4774 0 0 0 0 28915.58294 213231.5932 0 0 95031.88886 0 0 58745.73421 0 0 226756.9684 151658.2226 168624.8753 0 0 122797.8349 175875.0505 81757.87444 0 124363.7284 0 196538.3504 208963.2705 0 200011.6995 0 209558.5987 151788.1124 158574.4527 99787.29821 36796.80657 0 148047.5252 170488.6461 129926.4482 153335.9264 0 291766.9651 222161.8232 0 0 0 228476.0923 202546.5022 207258.7593 117749.7063 129482.9417 158902.5554 179292.9767 171830.5643 102865.8127 135848.5042 135482.1968 191909.5984 170059.6468 177575.425 142270.0233 162714.3285 0 143448.2171 0 108893.5642 142188.1611 98550.43172 91408.73266 104718.5924 0 0 160877.6103 163409.1209 111021.4631 0 0 121300.8674 108159.9132 0 0 76822.7553 86256.37667 0 61553.04297 129705.3819 185339.0442 0 138030.5841 37302.51747 0 146937.9683 160442.8259 148628.0602 137587.773 58093.47069 159323.1547 0 0 0 225163.8196 0 230823.334 0 0 178923.2812 185538.3974 0 165920.041 145002.6543 87511.30226 187333.7525 105532.4806 0 0 0 0 0 77882.36525 0 95734.76966 0 133598.9444 74140.52292 101005.5747 167200.8413 159167.9062 117379.0017 155884.1646 91152.58588 0 0 0 101665.0924 116525.6362 118105.6805 107862.7659 101594.0403 108636.3134 115423.3563 110890.8884 119343.8127 0 103896.8564 0 91666.42483 0 475116.5264 97652.04014 285514.0846 99430.28696 105045.6876 112857.8754 0 100316.031 0 0 110343.846 111619.4897 0 105480.787 106911.2923 105564.7654 133859.4874 0 113308.7735 0 0 122676.4203 0 127337.3059 126918.5967 108543.3795 0 97700.02779 110900.1818 C20440 alpha-D-Ribose 12-cyclic phosphate 5-phosphate;5-Phospho-alpha-D-ribose 12-cyclic phosphate M+H-2H2O Unique NA 256.9619 15.8 4 256.9841_113.5 0 0 0 0 49081070.38 56505078.69 0 36050680.42 38817610.76 72110797.42 59276043.23 49470365.11 51687531.05 42188702.7 19795379.3 66092517.15 39041096.36 13527914.52 35868143.88 23213410.64 39406895.65 85627593.59 17919590.62 19024551.36 59725765.09 53372107 24896210.16 28764598.82 44843338.32 35689622.96 35145627.86 28663089.17 0 30525047.87 46451508.36 42608112.38 39418038.9 38715847.13 19747371.45 24638859.52 24319555.79 57917370.54 74408892.16 45572181.68 62402526.09 70621110.02 0 0 0 656390.702 0 0 15546864.66 16985961.35 48108357.31 19243685.27 24767420.75 32827770.49 33903747.91 36767326.06 12084526.77 21219316.94 44596468.99 18524340.04 35303622.19 20243771.55 23467227.74 32525597.99 32975729.58 32680323.21 24200176.14 43602741.09 10033821.02 8754981.611 30206571.95 65695513.19 33321207.44 14142928.24 30912505.19 48147036.3 21612533.06 27320608.09 62573592.06 96049359.58 35602743.07 92092330.63 54470149.7 38840029.04 30512114.41 94927144.66 27028198.6 48014437.04 66852674.87 59312322.49 0 0 0 5523368.404 5388335.594 5493612.094 10186728.19 10013776.45 50027876.02 16747007.49 42217306.42 23921720.53 27276437.5 31202319.99 34314088.16 24751627.76 38889898.22 19980809.16 87455637.45 35492052.54 18913131.26 25724576.6 22578900.79 28485549.17 36329906.38 29510532.28 9246751.835 8727644.915 33014857.01 26513080.54 73579325.15 75290425.82 27991814.99 43203578.18 117078604.6 104046187.1 73769988.25 35847612.09 67986821.13 24874513.97 62428788.18 24571834.91 24961768.2 27527132.57 36775714.36 35054612.64 30240606.39 30366383.52 5379325.945 5160890.686 5179490.44 4943418.714 5019679.896 5148824.312 7321250.166 7691768.051 41638028.37 9921906.445 12063763.64 10846514.9 32790557.93 55924130.02 28599854 46778229.75 22771907 42887013.12 62665503.45 82861332.77 73187987 47973245.13 29916633.68 46078482.1 24143003.39 7506467.939 7136424.696 77673914.62 64335550.68 30389887.53 11107264.61 45832267.52 72341489.11 99604087.97 47976050.54 25198233.86 64948077.42 36412163.21 47691041.6 37729972.82 25515591.99 17612790.26 36795337.89 28995610.46 27458256.64 5735214.056 5477023.863 5243110.88 4730892.803 C15250 3-(34-Dichlorophenyl)-1-hydroxy-1-methylurea;Hydroxylinuron M+Na Unique NA 256.9841 113.5 4 256.9911_111.6 0 0 0 0 1466027.951 2525790.31 586722.9977 805241.1378 1431403.591 2610463.601 0 1652752.554 0 1255475.147 0 2253284.302 1631854.823 0 0 0 1317913.618 2535828.792 0 449352.9361 1710785.886 1418865.267 0 693005.7046 0 1302440.893 1410735.227 1267745.975 1750792.405 0 1516491 0 0 894151.1295 850927.5797 0 0 2629955.846 1888214.354 1864256.434 2130541.433 2581087.751 0 0 0 0 0 0 0 0 1153733.866 0 0 559130.6887 0 0 0 0 1320238.691 0 0 3511631.11 1619435.566 1088788.767 0 942443.7353 2443073.6 0 1562485.853 574266.5481 914651.9548 1701371.954 915950.1857 0 0 1349107.856 0 0 1255812.762 1625421.175 0 0 821859.5585 1043529.029 0 1455390.344 0 0 1380529.559 1343349.397 0 0 0 0 0 0 0 2363343.792 0 0 1461364.245 0 1131058.193 1374133.112 1391265.186 0 1421792.361 832612.923 2283208.974 0 0 598306.5462 982603.4857 1538597.775 1086493.411 782235.4701 628323.4805 0 0 935784.0288 0 2230725.025 1277971.228 1107944.736 4254129.01 0 3203972.633 1444634.101 1606043.137 1013945.471 2295031.432 1143461.729 0 892901.3986 0 653384.3046 528920.49 963199.9677 0 0 0 0 0 0 421188.0426 0 887475.4958 0 693722.016 0 1473719.972 1192890.011 2429903.738 1335399.514 0 1045496.233 1590147.608 2152556.378 0 0 0 1463078.063 2668600.034 0 0 1387757.614 1631055.531 0 0 1339637.666 1714944.311 2851766.512 1489989.851 1302557.381 2488449.705 1138555.903 1934507.829 0 0 676652.8919 1018838.873 701657.7564 1082855.306 0 0 0 0 C05690;C20317 Se-Methylselenomethionine;S-(12-Dichlorovinyl)-L-cysteine;DCVC M+2Na-H;M+ACN+H Multiple NA;NA 256.9911 111.6 4;4 256.9966_71 615921.5781 0 249701.642 244179.1992 2814756.627 2882893.492 464852.5486 753965.8279 1000391.925 1482034.494 1428418.434 957975.5712 885090.367 1385433.039 698541.2978 1341596.992 958959.2651 637339.8842 924818.2738 806217.1797 1268958.681 1796454.495 1222683.669 995247.9089 2773773.551 2731302.859 704059.6436 1092879.203 1110579.87 914654.0121 981086.5553 1015610.933 1111088.752 841804.1708 1171608.782 998931.2625 988962.3595 1119822.539 755795.4295 1091591.258 966850.8101 1510303.726 1456590.202 1396887.186 2653243.235 2785577.015 0 278037.826 0 342668.6224 1445420.717 1988091.508 1240973.741 1222254.149 952750.7943 595351.0508 800359.7374 530449.386 759576.4957 713406.4094 458014.1115 826714.6878 2157839.556 1240918.546 1250090.454 496885.029 408979.4415 1221926.322 769459.2536 768338.0629 699991.1481 1283066.061 1129564.406 1155822.904 1002174.062 1429865.66 929456.6778 528364.2278 806148.0028 924083.7714 715880.1652 1206684.039 1454798.911 1361761.828 1288931.823 1325412.614 1059737.252 814216.5616 1165613.112 2163494.572 1143974.299 1679931.884 3504700.678 3428815.414 1171927.127 1422138.309 324072.5235 0 306239.2085 539033.1319 812202.831 806149.969 1073874.411 148820.8577 899198.9065 956239.0571 730724.5265 938717.1889 1264175.917 682716.225 1095067.245 825944.8278 2233461.943 1411649.664 565066.315 809168.5825 822449.889 1479140.665 1518301.771 1145165.77 795043.8002 697147.2357 1169259.148 822017.7728 0 1642264.406 985830.5272 1723933.564 2090921.815 0 2118997.239 777600.6456 1450633.933 937081.4551 2161249.742 1083827.371 1008725.409 1540232.141 1754326.727 2067281.31 2794449.084 2767871.914 173717.815 173867.1552 0 0 0 0 338937.7706 346693.6038 1434364.457 124780.9529 339047.6741 289159.3145 1509196.065 1559865.67 1107634.056 1262178.477 525338.5558 925619.5372 2089839.659 2144831.639 1647026.028 1049138.204 1157948.617 1640219.649 1389383.381 259991.6741 245580.1602 2057800.371 1801964.053 1458812.581 440611.5358 1839813.324 2239156.027 1990667.595 1823686.198 889416.3971 1255173.526 1942673.301 1858655.624 1159578.914 973407.6226 1469242.98 1649019.752 1590061.188 1658500.884 0 0 24178.28099 578318.7427 C02812 Ascorbate 2-sulfate M+H Unique NA 256.9966 71 2 257.0282_113.1 0 0 1186884.446 776090.5729 2298667.603 1623074.043 0 0 266937.0892 1537914.516 1097437.804 702642.6487 1095111.612 945026.2101 0 0 0 0 379993.1723 0 931578.5727 704533.1188 0 0 437542.173 2326038.13 0 1267683.417 936748.2001 837256.4154 0 1029129.99 1906984.871 0 328197.8066 3293548.378 1753504.705 372132.9632 920280.9058 0 0 1433846.248 1974893.332 2356614.551 535345.8875 0 1227554.852 1136754.31 0 0 0 638609.7443 0 0 0 0 0 0 0 944515.9022 0 0 0 0 0 0 1702130.749 950400.8293 740029.7718 680111.9121 891388.252 0 0 0 742653.9073 1696862.361 0 550464.0361 805488.5908 1017368.452 0 1186354.891 1401190.825 1492760.828 0 2647397.025 893780.6431 0 685569.6406 1514685.228 0 1045277.184 882099.1475 3066454.802 537820.0617 618018.4162 0 0 317316.0671 539555.8289 0 352818.0296 2020639.158 0 784635.8455 0 921860.7058 1266071.843 1289885.596 2012225.454 0 786793.4951 3160635.075 2055378.109 891219.1471 341185.9827 278914.0199 1038655.78 1540941.693 1131482.105 339229.5428 190212.9159 1317084.326 368267.1581 0 1955205.689 842115.8799 1271937.284 3741822.183 0 1181045.136 704813.2679 0 402941.0068 3533430.979 1094569.482 1514704.148 1139847.909 2853781.313 1023043.053 830118.5184 1845785.718 714752.3197 426288.0807 0 0 0 0 125076.347 168645.3788 1740491.172 168945.0814 384968.3447 394723.861 1409781.03 1153756.838 0 1306328.568 952433.0942 2040851.595 1417725.401 2725484.523 1136824.584 879975.6648 853692.7768 1566434.701 911719.4453 0 212613.1908 1063940.191 2036177.512 1494318.087 175455.5869 1850328.186 2106472.376 2438497.839 1214987.985 712616.9588 0 2633390.833 2923783.056 2717050.719 789189.1613 2210183.427 1683547.966 1983715.463 1205274.889 0 381149.9329 0 0 C02161;C18400 2-Aminophenoxazin-3-one;3-Aminophenoxazone;Isophenoxazine;Disulfoton;Ethylthiometon M+2Na-H;M+H-H2O Multiple InChIKey=RDJXPXHQENRCNG-UHFFFAOYSA-N;NA 257.0282 113.1 4;4 257.0533_42.4 0 0 0 0 0 0 0 3792347.421 2339821.018 0 2047643.422 33133202.39 121816974.1 2212305.337 3933210.562 6306121.416 17242701.17 5029187.491 2492021.27 3698801.2 2797502.996 18784333.46 13487058.76 9446745.068 0 0 8088997.326 3147826.584 6734255.656 3848866.493 1770476.122 1902465.868 13885819.17 12557206.51 1670920.664 4561140.568 22127994.22 9897625.943 1570724.849 4626522.711 2187524.508 16914864.24 5972983.942 2756152.273 0 0 0 0 0 0 0 0 0 0 2885655.781 4836522.252 24515395.76 3889153.483 4331095.551 38261268.49 0 4578227.675 0 3253983.036 5102131.041 2196411.907 2605361.831 14412948.99 17592993.78 15850279.86 3820937.272 2434703.75 0 0 14243848.71 5865185.651 6084841.077 6226881.676 3767787.783 9927984.441 10871018.44 3976553.453 11206957.99 18489822.65 3245545.062 99609027.74 3815182.286 3210588.904 3499772.248 5100361.886 4985183.798 8338323.567 0 0 0 0 6181692.146 0 0 0 0 0 1445106.637 2447208.839 98075739.63 0 1609460.791 0 0 22794876.2 30214884.19 1479878.806 3597774.837 3062118.723 4393990.198 7795102.877 2464740.806 6177521.179 3793294.657 5664737.324 0 0 5996386.664 13358357.88 45773616.84 9695916.232 2481815.823 3915704.341 0 46003046.92 3859826.529 12700259.78 48238749.51 167390.7396 29588634.56 1029253.22 1541939.907 1716098.559 0 2071415.36 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15260969.46 5360675.282 0 19679679.17 42405704.92 61872840.93 0 5456120.881 0 0 0 19471041.84 0 0 0 6987023.412 24334110.51 2349076.635 1075152.405 31832629.61 10863470.17 44291600.76 16219712.28 18772776.09 30896254.91 6595536.152 51246227.81 9450214.408 2973108.884 3269280.908 0 0 0 0 0 0 0 C00813;C01408;C01693;C01745;C04185;C04468;C06055;C11116;C11428;C12468;C12537;C14233;C15566;C16203;C16205;C20227;C20228 Barbiturate;Barbituric acid;Malonylurea;Benzoin;2-Hydroxy-12-diphenylethanone;Benzoin tincture;L-Dopachrome;2-L-Carboxy-23-dihydroindole-56-quinone;Pinosylvin;35-Stilbenediol;56-Dihydroxyindole-2-carboxylate;DHICA;()-cis-34-Dihydrophenanthrene-34-diol;cis-34-Dihydroxy-34-dihydrophenanthrene;O-Phospho-4-hydroxy-L-threonine;4-(Phosphonooxy)-threonine;4-(Phosphonooxy)-L-threonine;1-Methylparabanic acid;Imidazolidinetrione methyl-;trans-9(S)10(S)-Dihydrodiolphenanthrene;3-Amino-47-dihydroxycoumarin;Benzyl benzoate;44-Dihydroxystilbene;D-Dopachrome;Anthracene-cis-12-dihydrodiol;cis-12-Dihydroanthracene-12-diol;Anthracene-910-dihydrodiol;(S)-Benzoin;(R)-Benzoin 2M+H;M+2Na-H;M+ACN+Na;M+2Na-H;M+ACN+Na;M+2Na-H;M+ACN+H;2M+H;M+2Na-H;M+ACN+Na;M+2Na-H;M+2Na-H;M+ACN+Na;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=HNYOPLTXPVRDBG-UHFFFAOYSA-N;InChIKey=ISAOCJYIOMOJEB-UHFFFAOYNA-N;InChIKey=CKZOQLKEDKSKJR-LURJTMIESA-N;NA;InChIKey=YFTGOBNOJKXZJC-UHFFFAOYSA-N;NA;InChIKey=FKHAKIJOKDGEII-GBXIJSLDSA-N;NA;NA;NA;InChIKey=SESFRYSPDFLNCH-UHFFFAOYSA-N;NA;InChIKey=VJNCICVKUHKIIV-UHFFFAOYSA-N;NA;NA;NA;NA 257.0533 42.4 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 257.0565_91.2 1137149.489 0 0 0 155585.2207 150683.7616 0 0 0 156619.856 0 0 0 0 0 981724.1608 0 0 0 0 185780.2616 451380.8169 0 0 297904.098 0 0 0 235425.5007 144663.3567 0 550589.123 308374.0155 0 287711.0914 0 0 0 127785.6952 122023.72 243327.158 495955.0597 453070.9963 356395.0573 383968.8386 908775.4933 251708.7127 179253.6887 297134.1546 0 236318.7087 261481.1496 0 114286.8539 0 0 0 0 173584.04 0 1488918.659 396353.5167 608435.6189 562434.1435 353330.6545 0 0 0 0 0 161541.5934 182116.8086 193995.5306 176052.8798 0 427758.0501 206847.7899 136415.8621 257827.8149 0 364728.2366 400794.6385 452858.3295 0 570775.0434 0 326178.8005 152756.5079 349361.6176 510091.2151 164336.1694 0 602811.7153 615864.6535 399779.9864 0 404151.36 0 498856.2148 0 119839.4584 149359.4461 609166.5162 80942.33699 0 211922.2693 0 403545.902 561592.8202 0 0 167716.4377 600602.5241 0 0 0 0 78111.90217 231408.4271 0 110851.4546 73079.53069 0 0 0 377639.8309 371039.4516 582150.4953 0 0 399474.3452 0 0 144775.9421 1694767.664 147952.2703 180623.5213 314991.7876 460313.7593 508470.837 473722.1375 468988.6629 801139.1753 771220.6584 0 654768.9357 329731.5592 270743.1513 172621.8247 186116.2981 324745.1103 232088.5586 260777.4482 0 255058.8728 0 367754.2556 0 0 0 675659.2266 493818.9482 0 0 0 0 159801.4236 163620.3404 169688.6048 0 0 0 0 0 372830.0185 539775.4547 0 0 697719.7787 492612.8374 0 0 262720.8955 216355.1574 357526.8129 402552.4693 411010.5028 404611.4045 0 333796.2135 1905605.714 C01408;C01745;C04468;C07431;C11428;C12537;C14233;C16203;C16205;C18250;C18263;C18264;C18265;C18266;C20227;C20228 Benzoin;2-Hydroxy-12-diphenylethanone;Benzoin tincture;Pinosylvin;35-Stilbenediol;()-cis-34-Dihydrophenanthrene-34-diol;cis-34-Dihydroxy-34-dihydrophenanthrene;Phenelzine sulfate;trans-9(S)10(S)-Dihydrodiolphenanthrene;Benzyl benzoate;44-Dihydroxystilbene;Anthracene-cis-12-dihydrodiol;cis-12-Dihydroanthracene-12-diol;Anthracene-910-dihydrodiol;45-Dihydroxypyrene;16-Dihydroxypyrene;16-Pyrenediol;18-Dihydroxypyrene;18-Pyrenediol;1-Hydroxypyrene-67-oxide;1-Hydroxypyrene-78-oxide;(S)-Benzoin;(R)-Benzoin M+2Na-H;M+2Na-H;M+2Na-H;M+Na;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+Na;M+Na;M+Na;M+Na;M+Na;M+2Na-H;M+2Na-H Multiple InChIKey=ISAOCJYIOMOJEB-UHFFFAOYNA-N;NA;NA;NA;NA;InChIKey=SESFRYSPDFLNCH-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 257.0565 91.2 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 257.0631_112.3 0 0 0 0 2036514.832 2943071.24 0 0 771876.3944 1635383.605 0 0 0 1054262.144 0 974631.9713 0 0 0 0 1328457.366 2665156.154 1089811.485 0 3485326.53 4749070.349 0 0 1299894.675 0 689582.0433 776365.7647 1766410.685 1064072.704 1471706.406 1197758.981 1711478.911 1124964.594 985454.8531 845707.7621 951074.1651 2003600.153 2601489.428 1850025.768 5380694.948 3228770.784 1694947.84 2404531.442 4963272.065 0 1032970.698 917239.2035 916287.644 1012055.976 1446811.721 0 0 0 0 0 0 0 0 0 1196995.643 0 0 1095037.534 0 0 1063784.526 1854654.981 1187675.411 1111099.096 1125392.85 2367520.566 781984.7589 822735.0638 1139747.43 1214403.615 0 1529223.941 2161358.442 2684514.376 1759682.278 0 0 1724248.283 2058185.368 4275654.126 1751517.732 2125781.146 5769609.288 5790820.921 1699492.271 1802744.728 0 0 0 0 598458.9041 647581.515 1755141.259 483929.7604 0 1065511.425 1096552.202 1741058.192 1622119.405 1145449.002 0 771541.7591 3416466.294 2203709.432 491426.562 1207790.464 0 1569462.517 2118351.101 760397.8822 558994.0626 812715.7315 1919047.132 1301433.042 2846135.729 3496779.151 1176575.343 3349660.933 3884474.598 0 4324604.553 2067702.924 0 1616017.571 3742034.724 1615375.521 1868492.883 2297406.264 3349807.185 3845468.885 4960010.118 4661549.963 0 0 0 0 435301.7041 0 276963.5689 315745.9906 2761371.773 150063.9041 407336.8274 341935.9201 2011409.365 2805966.726 1609859.271 2429741.183 1092013.097 0 3924832.025 4098848.384 3751322.113 3197362.456 1779028.622 2676393.354 1230349.615 344076.1574 278851.6957 3420947.625 3644682.534 2520769.619 503662.7643 2894203.825 3818930.339 4277624.958 3169910.066 1355394.853 3730932.475 2550786.987 2758065.405 2536230.703 1909625.378 1796218.237 2500678.666 2817753.609 2600346.26 0 298320.9559 325812.1318 0 C00225 Methyl viologen;Paraquat dichloride;11-Dimethyl-44-bipyridinium dichloride M+H Unique InChIKey=FIKAKWIAUPDISJ-UHFFFAOYSA-L 257.0631 112.3 3 257.0743_77.4 0 1672837.486 0 0 0 0 0 0 0 1444674.411 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7580336.984 0 0 0 0 0 0 0 0 0 0 0 0 0 16766106.86 32086772.92 47004632.64 0 3389796.911 4105293.151 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3222420.103 0 0 0 0 0 0 0 2241592.424 0 0 0 0 0 42898511.46 0 2151575.276 0 1779590.221 0 0 0 0 0 0 0 0 2659702.128 0 0 0 0 0 0 0 0 0 0 0 0 0 1828045.128 0 4620408.226 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1664328.835 0 0 0 0 6561855.983 13749485.46 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2532975.094 0 0 0 0 0 10705160.54 0 0 0 0 0 0 0 0 0 0 5946508.828 0 4576761.687 0 0 C08734;C16789 Ammelide;24-Dihydroxy-6-amino-135-triazine;Toxoflavine 2M+H;M+ACN+Na Multiple NA;NA 257.0743 77.4 4;4 257.0995_11.7 0 0 0 0 2463029.834 2354638.293 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2471546.825 2417172.787 0 0 0 0 0 0 0 217026.345 0 0 0 0 0 44685.59573 0 0 0 0 2273362.727 2105643.746 0 0 0 135792.0366 147500.7856 0 0 834439.9234 228645.5989 1528070.454 898175.2382 205827.0269 116855.5281 0 0 182623.0729 154997.5207 208257.8369 180547.0255 0 0 212751.7602 164346.201 223694.7604 197902.9401 2411374.375 1426872.052 189280.9424 214223.8665 254543.5312 242189.6635 206829.5479 203117.7389 233315.3197 200231.0695 220117.835 0 219095.5169 173571.0839 0 196061.2894 209911.2839 190673.3327 0 0 227318.4068 3036565.819 2859633.261 154621.9053 129491.0414 138557.2843 0 0 0 989927.3892 1054433.563 243302.5921 238424.0779 0 243381.0783 1546302.506 234536.5396 243259.1066 0 0 233995.6216 227681.3769 225406.6932 0 270456.0838 230290.1569 207335.4378 1458828.768 231928.5844 843468.3757 926559.3822 247754.0286 232829.6429 0 0 232287.6644 0 0 4654409.948 232735.9545 0 0 264891.1105 0 228361.2365 205972.1831 242799.5031 243603.22 0 1497165.827 1272226.926 241228.7198 0 0 0 0 0 1542890.501 1863773.627 52849.78377 0 108047.4729 0 0 0 52507.90957 0 11563.97551 0 0 0 64997.11398 0 0 0 16974.5846 1996795.08 1376926.77 0 0 0 0 58131.7402 0 11201.40892 43270.10876 27797.6021 0 0 152839.8909 32839.34692 109895.0931 316350.2248 0 2960628.423 2630655.041 0 0 0 0 C02578;C03097;C11611 Phenylgalactoside;Aryl beta-D-glucoside;Phenyl beta-D-glucopyranoside;Phenylglucoside M+H;M+H;M+H Multiple NA;NA;NA 257.0995 11.7 3;3;3 257.1129_41.3 4666036.091 1345121.346 0 2433279.287 10548144.15 9129236.704 4295354.055 4971945.071 7290411.307 4766768.446 6910300.103 8219843.099 11580046.41 4388806.537 5357540.495 4658511.871 5586939.31 5023772.038 5171087.876 4007431.947 4551133.502 4421786.24 4312133.633 5909905.918 7999397.518 9596921.604 7667885.243 4728667.555 4002133.817 4873398.123 6703147.993 6185175.877 6032148.324 5360940.418 3342171.918 6240697.909 10478591.99 6596198.136 3111508.996 6959748.592 4039873.844 5035968.233 3478937.478 3935082.431 8260479.669 8879422.949 4553396.185 1269443.527 946819.2454 0 2105254.13 4195447.669 6770739.401 10898484.25 3959721.816 3110117.731 3828761.772 5396093.131 5367028.437 8583497.899 4285346.366 3727323.653 6491753.575 2628430.344 2271864.187 4493241.779 5737384.468 4214550.024 8747185.094 6436174.468 3567690.881 7422505.237 7079890.195 7482922.318 8425795.019 5502595.728 6735958.358 5254277.4 6474265.925 7308289.986 7754015.821 4738549.139 5062223.066 8035034.426 3697127.59 7829254.138 7374598.859 6139095.189 3862986.152 7253776.215 4846049.504 5464993.749 7829798.707 7948299.876 0 5583741.577 1936140.244 0 581667.0766 274437.5287 4707286.669 7797929.421 5905385.579 7439622.519 7858201.463 2766992.664 5916900.247 2937086.73 3020521.366 11886689.32 6781214.012 3310674.305 5636002.289 4864908.318 6333170.862 4944739.23 4194698.186 5895938.066 4213119.446 4856099.918 7826281.362 8003196.997 4093068.339 5820187.097 7890405.252 6222049.355 4033393.511 6096265.236 6729485.69 5979125.805 4692840.706 4627849.404 7897905.381 8006626.584 8486590.245 4565128.006 5152671.582 4413024.765 2884830.276 5819200.324 7618563.205 8389845.211 413224.8538 0 0 734926.153 2313931.719 2832617.919 8100771.558 8072993.7 4512822.537 4564956.549 5190790.613 6485103.652 6170482.693 3579920.276 4187614.034 3882100.449 5812487.126 7026458.094 5913637.704 5909979.261 4426039.562 2120248.008 5786510.791 9654971.724 3757213.916 7990078.211 5844457.933 4691692.861 4253647.795 4088290.298 3646184.285 6206963.691 5520363.453 11226485.55 6181753.192 4174349.201 6439689.698 6063159.113 4972727.81 6270400.229 4773351.504 5212289.001 7478318.513 9976565.496 7228229.072 0 0 0 3624516.241 C15497 1-(beta-D-Ribofuranosyl)-14-dihydronicotinamide;Reduced nicotinamide riboside M+H Unique InChIKey=MAKBMGXNXXXBFE-TURQNECASA-N 257.1129 41.3 3 257.1357_77.7 2829298.477 0 0 0 379189.4049 454749.5216 884618.1422 1038924.239 1241879.408 363741.637 4236395.566 0 0 1071234.009 1140150.935 1143316.99 386717.0147 2223981.948 0 1570439.167 3171874.333 423416.1004 2657419.495 0 460106.5372 415707.5612 0 2686365.123 776857.343 933395.6923 1250349.747 4590206.48 828966.9506 717414.8654 959072.316 0 0 0 1012584.998 4092298.377 1843996.263 0 1258120.782 680769.7656 769390.8335 335827.7387 379373.6822 0 0 0 796342.2793 1055328.379 0 330239.2947 1262249.174 1047271.939 1395438.732 2531425.524 3672720.965 0 2057161.897 1800776.757 946012.2687 1349388.443 782371.2362 2150303.552 887271.682 2786358.774 560052.4542 1315602.801 705688.2241 806625.8132 831105.8468 914617.2872 746881.4081 1043030.577 1193059.276 418313.546 1444811.504 1471241.705 6589156.079 3008196.013 4676350.872 676544.0188 838390.8719 0 1072524.966 592707.6558 401817.0107 821043.6645 671228.1071 575113.5197 516167.5275 428245.0015 576106.76 395314.7682 0 1073387.482 235638.1186 0 4849403.693 1013042.66 656220.5964 1103503.581 0 1123944.61 868798.9134 921913.569 787824.6819 113937.3819 1031829.174 1681730.058 1869476.014 1266082.335 1061014.483 3203215.525 575339.2924 3101796.225 911298.1125 269324.605 873117.0139 1178601.661 1682428.277 0 0 0 1742160.737 3752395.58 0 0 929556.3543 0 0 1041155.514 0 2606577.78 961036.5691 2354381.017 1246354.424 1045363.01 909732.4854 907825.4507 0 1144229.329 742153.5729 517538.4538 884502.0115 0 661616.7972 919497.8206 1772848.897 863382.5753 1649118.285 661013.5474 929903.3116 1310705.844 1633976.876 0 901086.5047 0 3482701.932 0 0 0 0 0 850213.1918 732527.1112 2271901.085 1050188.732 0 618406.5462 864501.5957 529340.2 0 0 484884.9128 1773133.448 395665.2338 1932247.51 1515829.008 3450412.292 897813.671 1758960.491 988572.3688 856509.4293 2563053.858 0 439311.906 481038.5851 0 C20021 Decarbamoylsaxitoxin M+H Unique NA 257.1357 77.7 3 257.1473_63.7 62124802.61 44760582.17 45918110.86 45140402.05 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7613787.024 0 0 15751993.96 0 0 0 0 0 0 0 0 0 51712911.38 51013866.02 52646499.04 54409238.36 46264061.28 46321877.61 0 0 0 0 0 0 0 0 0 0 5950570.182 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21975655.3 0 0 0 0 0 0 0 0 0 0 0 37210984.09 33587452.12 66330019.92 50976729.67 41520143.75 32498768.78 0 0 0 0 0 6553571.521 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27657123.19 18080129.07 65107917.09 40640924.84 47223733.39 37388794.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1343474.474 0 0 0 0 2439485.218 11703916.2 26110282.79 24900151.36 62668835.87 65326506.73 C20515 Pulcherriminic acid;25-Dihydroxy-36-bis(2-methylpropyl)pyrazine bis-N-oxide M+H Unique NA 257.1473 63.7 3 257.1748_13.4 48230772.51 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5731541.916 0 0 0 0 0 0 0 0 4723333.244 0 0 0 0 0 0 0 0 1727237.372 0 0 0 0 40433301.19 786501.3283 733994.407 424609.9565 782562.5318 629289.4765 518342.7669 480127.5864 1000511.747 654444.5084 7835897.877 499887.1364 689172.4312 626072.6012 459011.7304 225303.6119 457573.6338 528717.6798 370130.5952 462801.8165 452741.5613 302265.2745 463214.4878 544958.878 499567.4091 455637.0194 457529.3586 495932.7929 485993.5338 534106.0642 381302.1224 387521.2569 459345.3148 319959.1025 6707411.404 425274.4214 9617428.96 485894.1683 445081.2883 548425.5191 243434.1076 494834.3642 415654.8895 6783656.553 543196.3224 0 0 0 38543010.43 998947.0887 0 0 281530.5045 237897.7332 203467.1469 4083891.152 279606.5987 266993.2122 284831.2647 192018.6866 168835.758 0 232026.7001 0 4078255.926 147623.4082 163350.5914 203348.2934 260395.7622 238255.9215 7346587.826 267706.3327 344707.3361 239478.6464 213572.6721 6220991.707 0 325184.4415 0 4750827.869 6437680.208 227069.59 0 0 207915.7379 3847413.558 227635.0935 270758.8031 242366.4045 258891.6423 28737.70118 210431.7399 231152.3948 0 0 0 36979320.66 471422.5096 0 478663.8359 505340.9778 558720.8259 466808.9415 504797.4996 425172.5779 461352.6981 448425.9965 444931.5769 5130698.363 342036.8249 205494.3971 0 0 7114596.415 494198.4123 526782.4868 0 425040.0223 496291.2136 666384.4255 334108.1029 0 346582.5372 396880.1506 319886.7744 0 8736490.329 3846428.446 0 465430.0471 0 462860.3609 392721.059 325943.3055 330440.0984 487197.5798 466108.9214 444418.0815 1755005.347 559642.0878 0 0 C06213;C08304;C12454;C20127 N-Methyltryptamine;N-Methylindoleethylamine;1-Methyl-2-(3-indolyl)ethylamine;Gramine;Anatalline;alpha-Methyltryptamine;Indopan M+2ACN+H;M+2ACN+H;M+NH4;M+2ACN+H Multiple InChIKey=NCIKQJBVUNUXLW-UHFFFAOYSA-N;InChIKey=OCDGBSUVYYVKQZ-UHFFFAOYSA-N;NA;NA 257.1748 13.4 4;4;4;4 257.2476_282.3 574840.575 985242.0373 547451.9594 1452711.07 1147103.363 1591626.581 1011743.017 1343622.725 1636519.893 483531.5921 707415.094 1628826.235 1292763.436 910848.9844 685793.934 288596.8668 889543.8269 571448.7139 600121.0562 829403.5254 888993.1339 1272337.484 563674.4241 345263.859 1239880.045 795123.7683 1456443.545 661066.3214 690042.5647 640826.653 953556.3843 1014192.174 926646.9396 1510544.716 1490734.452 1885699.649 1269295.755 1093174.335 1113911.395 1333833.714 1040002.408 715089.7152 1022113.179 445414.3885 1232651.689 670322.5874 839548.7866 516971.3043 1509297.566 1601918.069 1736887.727 1800556.523 1136881.824 1107816.094 1667172.203 1512862.094 1464389.064 824006.8159 1200596.296 1168618.216 1372542.944 735873.1258 1102817.487 1037428.141 583297.4808 535103.6464 865302.1184 1158999.111 911513.1467 819956.8096 710853.7728 1161494.634 1633514.107 1118104.605 772419.0708 683802.6106 589177.537 737462.0931 788914.6262 657359.1459 573785.1537 359974.0734 504258.08 726566.7928 1174501.6 684970.2126 1318747.039 752280.3549 780510.6137 661543.9104 272535.9535 890638.176 1797090.621 644232.0922 844317.0422 1123005.811 478808.892 1014241.916 1063150.158 1283779.706 1396210.635 1628698.258 1263775.757 657116.8784 1246165.983 676204.2646 1170516.601 730271.4062 1157952.932 585258.6552 1019268.387 1149363.399 563585.3438 891622.6925 852325.4029 875969.6989 1193705.123 1177078.752 504014.6517 1399266.121 593820.6159 1767866.567 847953.9779 1484122.9 713764.0965 547044.1957 1393360.687 699215.6565 479295.463 384493.9426 553724.1543 750494.2601 1631909.985 928828.2652 997344.0025 1610338.607 1301437.104 1013196.267 1201017.985 788145.1633 674236.6221 379995.519 943681.6689 851747.8518 1230217.216 1307175.494 3030837.842 945462.9524 1117656.608 649469.814 1401226.685 1311258.434 1304483.923 1172924.128 400342.302 665674.1958 817248.6628 821247.2517 640968.2329 808551.9662 652414.4386 674535.7607 294948.0012 592037.2795 0 741426.2829 1242595.258 1090677.422 812532.2364 745204.6214 925520.7037 503321.9425 941504.835 1287823.704 1023736.63 825311.4471 852915.5989 849330.6718 152110.7023 520545.7813 1390313 1433859.959 947538.9298 831887.4346 472402.958 601022.8151 817544.7441 877495.887 1838482.14 1615520.762 1482667.368 C00249 Hexadecanoic acid;Hexadecanoate;Hexadecylic acid;Palmitic acid;Palmitate;Cetylic acid M+H Unique InChIKey=IPCSVZSSVZVIGE-UHFFFAOYSA-N 257.2476 282.3 3 257.2477_11.8 1047771.154 724081.2258 2020725.637 1057276.764 1078144.008 1667655.385 226674.4228 1517788.558 108598.536 0 754851.613 2078169.863 1093508.347 0 791080.5898 744760.782 0 514663.2463 999828.6278 2250844.679 814209.2124 721324.5598 2795466.066 1225181.179 680223.5182 875264.4748 946797.0228 0 0 0 459090.6861 0 0 1387912.447 1033933.082 1843554.132 407466.0885 950994.5843 884922.5809 874367.092 1505300.797 0 378857.3705 297463.3879 0 633094.3064 0 523148.3031 775211.8392 544228.9174 1878904.919 1830642.326 2441139.506 2915002.011 729434.6753 1133551.645 2054608.404 0 1274077.682 0 2594305.088 1737929.476 1391515.482 795591.6265 627582.3151 0 1614856.962 1176878.388 976441.3829 562701.2201 0 0 1811102.684 1780901.074 0 1236650.346 0 363182.0698 0 0 0 0 0 440893.1364 975301.6816 360928.3746 414777.1222 1125799.391 922470.7625 1035220.267 0 404048.5047 1156038.134 366107.0176 0 0 0 1668029.818 329995.0819 650463.2966 1877688.541 3219831.374 0 695231.086 1220990.544 1357894.007 0 766754.7222 1041321.016 0 546546.249 1044062.43 482660.1128 550716.061 641045.8896 622308.5681 0 1041191.324 493300.1995 994382.4557 472702.4727 619802.3876 552658.7534 0 528333.0608 466791.214 459850.4715 0 619662.8572 0 0 384911.9184 0 605883.3367 1033823.941 438656.1629 641445.6979 1363657.686 834016.4206 845965.052 1348690.368 624259.3103 302653.3862 380251.9611 220630.9824 279477.8519 307983.9842 311562.2156 552727.0089 412345.1207 310566.947 256615.6878 343806.6492 291650.675 296132.635 292127.05 226449.8298 270147.7719 233403.3705 242427.9836 271708.4544 299416.7378 345878.5552 299203.4778 16480210 240831.6188 321543.4136 359742.6179 359481.6705 235058.9278 249741.5151 225392.8676 226811.4879 269256.2154 268194.918 238506.4354 276813.6869 242360.9543 242416.6453 316568.905 304169.316 273011.5243 301706.9059 239474.8589 188415.5309 229928.3509 318537.7659 265997.6238 247390.3202 307923.4577 446955.589 C00249 Hexadecanoic acid;Hexadecanoate;Hexadecylic acid;Palmitic acid;Palmitate;Cetylic acid M+H Unique InChIKey=IPCSVZSSVZVIGE-UHFFFAOYSA-N 257.2477 11.8 3 257.2669_109.5 269662.9155 449336.143 406975.2717 567609.1467 659119.0242 413196.5114 588760.9207 491380.6335 497859.0016 498993.8942 525674.8935 804199.8 457605.591 446199.0663 590899.7991 770197.1175 259993.1788 437847.4915 575195.3992 447121.2009 548105.4197 878725.1475 841565.8212 479543.9078 438998.3685 826322.4886 608077.2443 731739.1963 586692.8697 1401280.895 958334.3618 661866.9635 921941.46 971476.8478 523540.149 1155038.419 595640.2768 566201.4169 1043628.236 629355.5156 765809.9502 534359.6603 1185065.946 543066.199 589130.2155 612827.0922 816114.7941 929221.253 1280654.326 531101.2915 929279.7645 582083.4729 630123.3441 1281374.994 986730.3395 1236283.127 856335.925 595584.2726 853070.4128 1057939.606 1362160.752 1167677.227 1045317.313 378767.9938 607429.5414 325740.0946 475175.2921 470431.7588 449583.0542 617836.6451 712871.0886 545641.3614 551050.0544 372610.7449 459901.403 599547.0973 706875.6081 725226.782 681358.7283 269522.3761 655358.5526 408433.2464 406223.4157 703705.2144 548291.2827 773902.0046 472427.238 517545.8991 592517.7055 525499.3472 711467.4207 451478.0561 583088.9157 716333.5363 864421.6681 519829.4132 661902.974 816954.2439 155799.7672 522192.739 611490.0279 393157.1115 743032.2736 481447.9671 842109.1596 446459.4255 1189115.277 664410.9858 784985.7908 716064.0428 994201.258 711998.8728 1023281.737 663968.1078 626189.0013 300678.0423 587383.9402 559041.9201 608458.1083 848185.2243 582378.7883 650610.3881 361430.0131 770800.682 469563.6152 826639.1921 627265.6325 390712.4094 950036.9004 1770091.886 670004.7355 567503.137 815071.5196 530479.6441 567533.5035 384838.2624 420000.7213 828272.2799 642409.4557 933989.5746 522609.5885 700424.8904 619952.8222 704621.3858 724783.5723 1149004.674 747400.1087 586384.5839 524445.5566 640620.1984 879666.1839 1022147.63 633704.4366 517139.8612 719122.8791 932654.5297 558923.1755 752757.9893 565520.9116 488803.3261 758745.9908 767432.3922 685151.2102 49555.1554 0 821395.2014 486581.9648 504385.103 475057.7955 852539.8516 578650.4063 867607.524 603499.7785 647774.2941 235652.6411 639120.14 1199121.522 693241.2208 259080.9053 441283.3174 250308.1403 851010.5112 967236.6745 723904.3845 681987.2622 613445.3096 434399.4323 571149.7441 637634.1668 840350.7195 610972.2705 - - - - - 257.2669 109.5 4 257.267_12.5 560203.1331 11616316.81 204689.9163 278555.4157 217154.1211 289883.3364 314669.8047 255298.8988 268531.094 251875.6012 203297.8867 301676.7744 333721.0908 346748.5387 298000.1178 482987.819 283592.4477 419402.6382 337061.359 300487.4821 312887.6249 197862.9166 360693.9575 291940.3548 449479.3718 200242.506 621444.6495 331858.017 363714.167 333845.9489 227993.9145 282960.3693 131757.21 319747.0325 367130.3047 245016.3192 308904.7269 252122.9308 201567.2077 247217.0375 257331.2972 422258.045 365213.2178 464812.8007 332263.4918 243027.8849 246326.7012 254329.9296 11564057.54 11550290.99 411114.1758 416730.9352 413936.4231 327384.8806 1492436.324 693406.0006 788415.29 429973.3846 319858.5129 404323.9161 434000.6154 399714.995 588430.7674 371640.9424 204473.9469 217217.9116 214546.3341 263372.7125 232452.8001 225104.4626 253968.5945 262419.0328 237815.0701 211093.6723 134629.8838 310174.7937 281070.7895 310157.1781 263585.974 349216.6318 285155.7396 392019.5923 349597.429 290856.0796 297611.8576 310340.4555 269412.6217 256703.8882 290455.7927 259585.354 234371.7784 324265.6039 228698.4241 319570.2913 331844.2563 285682.3342 11219714.37 11469338.76 317929.728 281136.742 240212.907 231456.3479 203726.5292 259038.2227 330748.9532 309502.0758 332555.1544 380369.7409 345840.5098 429410.3316 348946.4725 445161.8463 421995.9874 227047.6219 433182.6847 407411.2992 394318.9139 346718.7387 292657.4921 282535.1327 356965.8855 266568.349 370936.9284 330666.1905 245412.382 340026.1031 332013.1225 433802.7623 443437.5503 355193.5613 436259.0586 358245.4924 376629.1207 347997.0591 381050.7114 326079.9319 251895.7522 267245.46 329073.9718 352609.047 335926.9871 455785.0706 386942.3062 230876.5796 11307469.78 10714790.86 355715.9573 299966.2384 306523.363 319250.7092 312352.6538 252551.4858 250153.5693 315291.2048 318243.7314 208144.0589 384427.3292 464377.2478 406740.4568 321092.9122 334939.4087 319753.4626 269623.7684 394430.5394 0 381142.6986 314482.0919 388119.8264 274593.5606 375558.3483 326691.6058 328416.1197 401509.5418 352485.3901 266192.7618 271273.6232 300292.8258 283000.6116 234156.6714 269642.8929 303851.0837 260744.1219 319988.4731 281009.4583 433562.1823 359561.8181 283110.9452 241133.7992 275287.191 11482261.67 228622.7068 - - - - - 257.267 12.5 4 257.9308_17.2 0 0 0 0 0 0 79563.30901 0 0 117694.6348 0 0 0 0 0 0 0 0 0 0 0 0 176216.0055 0 0 0 0 0 0 0 0 0 0 152589.0038 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 107210.2362 0 0 133048.6214 223573.9867 330645.3496 167146.1363 170450.4816 212361.5768 166780.3352 116597.9748 188988.4481 238581.366 210525.6368 130843.413 244627.4858 253908.6046 189461.7358 239309.5009 145042.0426 218164.1181 185276.694 279278.9032 128461.3719 135975.0301 234904.285 38824.5045 0 182590.3965 95322.56792 27391.0537 103879.8861 257416.6543 82190.1358 71110.35049 0 40617.10316 129839.5211 100242.3175 115107.4377 123718.4245 186565.7441 119859.6549 163249.9816 113298.1362 235414.7838 185668.7955 0 0 136580.2894 0 129203.0447 144095.4724 0 165879.9105 175323.428 163011.9156 0 0 0 0 132118.6528 90179.12825 163946.6747 0 0 130272.241 196824.2875 0 0 0 0 0 0 0 0 120181.044 0 40484.95433 0 0 0 121958.1366 70550.58773 125443.0025 95310.25627 0 0 105222.0809 0 102949.5118 97529.94529 0 100417.0251 100362.9336 0 0 0 0 0 0 0 0 0 0 0 0 0 98047.17615 1108270.566 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 257.9308 17.2 4 257.9492_82.7 100869.5526 205382.2936 0 0 619679.1324 351300.3565 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 578005.7585 485718.0076 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 546988.5021 923054.0628 1131129.845 0 74692.59095 495709.9316 0 0 0 237330.7258 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308422.573 267087.0201 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159334.549 0 0 0 591491.9784 554972.4661 233553.5584 0 501488.7478 411249.0908 336246.048 0 173915.1106 187139.1048 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197469.454 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 554917.6263 502785.2753 214589.5802 0 533961.9181 578066.9177 0 0 236456.0352 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207351.8665 228699.7589 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 960560.354 1067160.922 0 313654.3395 562738.9519 283814.3617 - - - - - 257.9492 82.7 4 257.9771_270.7 997703.3715 771109.9091 630755.9203 327735.1258 1535888.696 1476925.275 1427549.367 1123921.717 1252042.08 809865.7363 1013113.179 1129419.901 984454.1487 1375465.199 929446.6373 1291688.995 1172990.06 862806.4173 1086970.124 1094141.033 999099.0759 1549557.478 1079163.088 1096892.988 1156158.459 798435.1716 1287412.582 844626.4126 773633.8433 781490.5138 705257.2652 821953.2154 1026971.166 765979.9529 1129803.826 1190313.552 390282.4107 881168.203 944717.9346 674258.6274 945428.3015 810364.4143 460712.2439 1050868.468 460090.5403 1094113.882 412581.5464 383816.7781 283856.3421 297606.862 521706.9539 381242.0026 1223977.777 1077640.825 1264025.868 1338961.716 1115778.071 1319344.278 803482.5155 924419.7774 1217065.872 676996.0106 1167379.29 953347.2609 1198758.426 956385.0185 1033676.241 472510.4072 971344.3789 641834.7932 1002083.899 1076399.935 1075140.084 1053934.56 1225972.471 1358667.217 1030240.092 572376.1357 1074315.914 1230298.521 964517.588 1124397.727 1126285.818 1219480.235 737014.6346 599042.4185 670914.1751 815486.0718 818878.8209 1145218.133 747652.1585 853884.9797 855604.1074 828249.7522 431289.2647 233792.4631 558301.1991 530174.2961 492417.7463 500960.5214 1118846.717 813725.8641 1460433.556 402639.2176 1263904.126 933458.2226 1332638.057 907327.7365 1159784.35 1042073.271 1336055.387 1292257.25 1125380.3 1181199.8 951635.9998 884264.6061 596044.7018 862300.845 1119068.129 999116.5561 982159.0183 547965.8381 1097104.917 1011629.917 775593.5179 1100893.648 1149378.526 786755.3302 1132929.192 661242.0804 639608.5146 1025995.888 1190672.177 586766.8162 1109317.202 974342.5631 915515.5928 920568.516 997846.8697 938304.5676 774133.1863 925485.1855 624223.9375 426047.9269 568345.6503 606828.0909 316591.4897 508445.8387 577789.2579 983797.8511 847725.8548 1335416.594 1013551.843 945802.2859 762182.8933 1241607.48 1268386.45 1292540.18 593428.2069 1112709.283 851940.2316 1505782.16 639380.3226 1187994.236 333353.9889 1093176.431 1082150.325 646274.298 618179.8711 1171419.862 1013804.724 1171283.258 1053364.846 1262200.07 856028.8766 552979.4546 1173433.46 793889.5081 904777.3419 1224055.612 1110359.612 718924.0839 944378.1139 634109.9883 1014854.537 1011898.896 1187682.27 349088.4183 316833.027 582108.5687 831052.2187 C03082;C06873;C07335 4-Phospho-L-aspartate;L-4-Aspartyl phosphate;Carmustine;Bischloroethyl nitrosourea;BCNU;2-Amino-3-oxo-4-phosphonooxybutyrate;L-2-Amino-3-oxo-4-phosphonooxybutyrate;(2S)-2-Amino-3-oxo-4-phosphonooxybutanoate M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=IXZNKTPIYKDIGG-UHFFFAOYSA-N;InChIKey=DLGOEMSEDOSKAD-UHFFFAOYSA-N;NA 257.9771 270.7 4;4;4 257.9849_113.5 0 0 0 0 4240108.594 7373685.55 2321444.318 5102786.248 4854820.677 11224664.43 7741671.385 6537641.554 7016440.25 5280311.89 2079611.086 8259021.237 4858908.01 1023824.737 4254280.744 2551979.426 5185904.597 13455540.27 1794614.485 1927345.307 8627155.125 8074611.897 2714319.884 3860581.132 6065556.887 4057617.821 4645041.486 3427229.722 7892383.947 3630684.718 6615490.634 5339557.56 5352799.693 5097391.496 2086516.781 2637882.472 2634214.048 8097830.581 10737854.43 6197162.583 8526846.372 10628455.53 0 0 0 114645.3182 0 0 1786531.716 2004879.463 5585574.527 1983840.648 3171072.15 4234148.186 4083714.383 4418931.025 1137784.694 2150290.359 5586517.721 2119065.052 4452149.828 2411191.33 2825058.338 3691502.463 3955950.002 3952751.136 2870622.588 5418488.559 1264820.098 1111483.977 3886686.811 9218324.293 4017983.373 1877067.122 3684221.487 6826166.814 2612655.109 3287325.571 8155265.842 13989088.43 4501968.841 12638432.63 7684993.451 5634785.26 4214516.168 14936185.21 3390460.607 6630166.364 9503275.104 9103061.225 0 0 0 638640.6905 774544.572 0 1206227.051 1242392.839 7194204.703 1964151.274 5709126.086 3223554.313 3505882.759 4231573.829 4729436.093 3121892.87 5488265.326 2429292.7 11218976.08 4563739.096 2277748.245 3383529.064 2888481.195 3766966.548 4841650.445 3855800.47 1088583.172 1061991.163 4604565.823 3509713.076 9663935.028 10063006.1 3603283.132 5543594.515 18167021.91 13278634.75 13356438.28 5004961.919 8679074.12 3292839.466 9269563.296 3376091.057 3306498.147 3849106.613 5347235.109 5247153.272 4326856.423 4584258.402 722726.5293 0 0 0 0 0 821361.0647 900437.8157 5411505.372 1114224.745 1336779.723 1123903.95 4207615.411 8119240.143 3562847.427 5124859.195 2596629.074 5594803.005 8992141.177 12761267.7 9309703.912 6096308.653 3647658.054 6163319.699 2905989.277 770203.3893 815273.0429 9242831.654 9440572.452 3667757.193 1214175.929 6238182.32 10058099.88 15603837.08 6337731.766 3051723.725 9392823.304 4867156.779 6611870.352 4955132.124 3126775.384 2026552.753 4997923.754 4015364.946 3722921.349 0 0 616799.8896 0 - - - - - 257.9849 113.5 4 257.998_84.2 3217382.625 2770011.908 5272814.312 3739067.254 2249361.09 2016706.875 845338.903 871584.4762 1224624.826 1886332.281 1894461.919 4636359.392 4466400.224 431337.077 1580194.26 2685822.122 1845776.444 1565683.535 0 1292339.585 1172264.952 673151.0344 1648331.562 2228674.373 2987007.458 2822750.465 1721130.743 1311779.212 2517048.578 855594.8493 2130052.471 1335863.42 1551556.435 3281248.778 846910.7772 2107860.907 1936509.322 2907404.647 890661.636 1291791.02 1774926.585 2470355.668 1314749.526 1635706.84 3077118.721 3495994.16 2940772.92 3076065.142 4713579.218 4794803.071 3775953.745 3837661.806 2421045.355 3250949.737 1642328.763 1055101.69 1631221.453 790341.9471 954607.5287 3723158.934 1310178.089 780622.5868 414652.4298 2439731.806 1061415.784 1108252.214 950959.0555 2071773.294 2450933.799 2360603.454 1201389.277 1323398.513 3292243.651 3316804.938 1532629.503 1940844.495 1305162.459 1239132 1873211.47 1136926.109 1765536.953 952312.4734 2324983.499 2468086.005 1535185.588 4707808.558 1475878.405 1394145.327 861986.2129 1830365.117 853110.0932 2580723.054 4323053.925 4333685.96 4562851.739 4683748.908 3865596.798 4139889.222 2927629.815 2650878.468 2785563.193 2621636.441 1141339.523 798591.4711 4542016.964 681458.0591 1787250.746 1129034.329 2085584.792 3005602.793 1352819.754 641229.2285 1168293.676 1152206.073 1611316.895 2165089.568 1229916.186 787518.626 1321462.952 872895.1805 1837407.469 2836555.596 2899713.969 2132810.368 1904277.115 2399514.585 1087055.888 2408060.743 5024955.338 4635766.24 2267298.622 2856205.425 3040499.125 1181471.134 5297647.522 597123.4793 2620943.034 2214137.923 2965655.458 3434777.165 3569164.135 3686397.815 1677950.776 1830175.297 2592304.309 3433244.492 1999628.01 2049874.923 2558340.784 2688536.691 651656.4033 691323.1411 1815603.287 602169.0051 2473178.681 1841753.358 1004786.186 2553978.153 1788128.645 1943933.996 1917668.213 2035629.598 1985077.979 1316417.459 621167.1647 3052484.5 1099574.811 1866659.857 2815534.151 2332927.798 2443849.768 1926712.323 751517.0326 2073665.452 1919121.031 5682946.788 1878703.778 1086903.157 7220207.492 1192099.997 3257718.108 1837082.807 1628472.363 1872380.486 2780182.474 3416404.666 3636347.729 2208194.741 2356448.013 3869198.047 3664182.04 - - - - - 257.998 84.2 4 258.0059_87.6 0 0 0 0 1480930.279 954818.0674 586347.3502 729069.4898 1637153.073 913747.9961 948496.0356 1508723.056 1569279.346 1489601.866 0 0 773154.9081 0 0 665050.5628 0 0 0 648560.8392 1062336.881 1054207.697 0 0 696394.2336 1470022.247 0 0 0 777783.4671 2266059.569 2226466.752 0 0 1856848.678 0 926064.1619 766495.5527 2285167.62 0 589335.2772 0 0 0 0 0 0 0 0 0 613146.3931 0 0 0 0 0 0 550891.0126 0 0 0 0 0 0 0 595064.0334 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1201914.362 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 864878.773 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C19059 Barban M+H Unique NA 258.0059 87.6 3 258.0122_27.8 0 0 0 0 2623516.817 2200066.765 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2112419.977 2246173.085 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2031064.992 2128800.194 0 0 0 0 0 0 3664972.271 4667332.821 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3325173.916 2594214.077 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2969810.388 2871591.627 0 0 0 0 0 0 3298479.279 2840872.383 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2535853.924 2908542.921 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2314505.691 2058160.368 0 0 0 0 0 0 2606600.002 2617460.372 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2568075.248 2507388.863 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2695220.797 2408550.337 0 0 0 0 C12836;C16392;C16393 2-Chloro-3-oxoadipate;4-Hydroxylamino-26-dinitrotoluene;2-Hydroxylamino-46-dinitrotoluene M+ACN+Na;M+2Na-H;M+2Na-H Multiple NA;NA;NA 258.0122 27.8 4;4;4 258.0279_116.6 0 0 1282024.239 0 3092084.244 3225092.908 0 1143651.824 1292760.722 2415638.081 2369313.632 1576313.903 1864587.564 1527233.423 780921.9876 2811515.715 971944.0444 0 1609278.752 0 1652153.353 2215936.877 569913.2604 0 3480518.725 3584781.643 0 1871570.14 594197.2953 1334175.071 0 0 2456652.406 845892.8109 1888437.577 1613120.157 1001199.12 1307830.877 0 0 0 2209158.034 3000257.716 1859889.663 4250963.962 4372024.012 0 0 0 0 976186.4336 0 0 0 1542139.909 0 0 0 560841.7157 742954.2353 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2111643.89 0 0 0 3248107.546 1486574.998 0 2102272.115 1643420.888 956264.6585 2061615.934 1163674.492 1167322.761 1858158.433 1219850.14 1167359.973 1544591.837 2260876.61 2170509.266 0 0 0 0 602962.0254 550371.7523 0 0 3320284.318 1254633.603 2282884.829 1458813.073 0 0 1153598.54 1910581.541 0 907412.9484 3858420.356 2790634.622 0 0 1329583.263 1078789.173 1094965.526 2311931.93 0 0 962025.2362 0 0 3791651.499 0 905842.6503 2057938.866 794963.2709 1157339.855 2431160.418 1521702.204 0 1502653.131 0 1643398.774 716895.3767 2665610.555 0 2823347.478 2955478.021 0 450209.2864 0 0 493402.1691 419519.175 0 0 2831360.58 0 0 0 414639.0297 1711710.145 0 3706620.321 1125933.156 932148.7007 2943813.178 1937451.742 4000474.486 1875652.37 0 1984887.18 1171145.088 0 0 2522078.656 2581056.407 815105.1986 0 2206511.102 3172772.981 2369105.481 1766826.049 0 3436580.254 2024902.367 1013277.357 1882976.765 999231.9031 1344579.036 1874675.422 2066157.221 1747968.74 1492243.529 1121491.781 0 0 C14333 Propyzamide;Pronamide;35-Dichloro-N-(11-dimethyl-2-propynyl)benzamide M_[+3] Unique NA 258.0279 116.6 2 258.0344_113.4 0 3407942.946 2004961.401 3287900.498 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9861294.097 0 0 0 0 0 0 0 0 0 0 0 3159770.345 1717822.75 2766599.254 3458927.783 2073673.282 2581919.558 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3653518.093 0 980052.7332 2422958.492 3084549.041 3003809.211 2887967.462 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1777295.76 403469.1798 0 2300331.779 1886743.653 1984795.417 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1712189.873 0 C15503 NN-Dihydroxy-L-tyrosine M+2Na-H Unique NA 258.0344 113.4 4 258.0567_43.3 0 0 0 0 0 0 0 0 0 0 0 1600790.156 8892356.739 0 0 0 973672.0361 0 0 0 0 0 806901.9611 1131261.228 0 0 0 0 0 0 318633.1221 0 0 748854.7518 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1195878.281 0 0 0 2602913.538 0 0 0 0 0 0 0 913894.385 2404111.685 1217163.922 0 0 0 0 1002642.845 0 0 0 0 793868.2954 2082543.052 0 1136288.887 2430978.56 0 10204573.28 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9073795.67 0 0 0 0 954468.0417 0 0 0 0 0 335299.311 0 0 220794.0185 229230.4634 0 0 1273591.686 938748.4165 4251905.843 293641.8942 0 0 6336673.535 3785715.06 290374.6394 790115.711 4535223.182 0 2477820.266 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 468650.485 3803785.696 0 0 2139496.268 3139045.954 0 0 0 0 0 931415.8427 0 0 0 0 782591.5446 0 0 1384089.619 0 1408763.91 0 572135.4787 1031836.801 0 2401281.889 7323631.843 0 0 0 0 0 0 0 0 0 C00191;C00333;C00558;C00618;C00905;C01062;C02024;C03169;C03342;C03408;C03948;C06472;C06473;C06477;C06722;C08348;C08350;C09567;C11255;C13085;C15673;C16245 D-Glucuronate;Glucuronic acid;Glucuronate;D-Galacturonate;D-Galacturonic acid;D-Tagaturonate;D-Tagaturonic acid;3-Dehydro-L-gulonate;D-Fructuronate;D-Fructuronic acid;5-Dehydro-D-gluconate;5-Dehydrogluconate;D-Mannuronate;D-Mannuronic acid;Pyrimidine nucleoside;N-D-Ribosylpyrimidine;2-Dehydro-D-galactonate;N-Acetylgalactosaminate;N-Glycolyl-D-mannosaminolactone;Glycolyl-D-mannosaminolactone;L-Iduronic acid;2-Keto-D-gluconic acid;2-Dehydro-D-gluconate;2-Dehydro-D-gluconic acid;alpha-D-arabino-2-Hexulosonic acid;L-Guluronic acid;12-Dihydroxydibenzothiophene;Galacturonic acid;beta-D-Glucopyranuronic acid;beta-D-Glucuronic acid;Liriodenine;Oxoushinsunine;Carboxin;Sodium glucuronate;2-Dehydro-L-idonate;2-Dehydro-L-idonic acid;L-Sorbosonate;L-Sorbosonic acid;2-Keto-L-gulonate;2-Keto-L-gulonic acid;L-xylo-Hex-2-ulosonic acid;L-Ketoidonate;L-Ketoidonic acid;D-Glucuronic acid M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+2Na-H;M+ACN+Na;M+Na;M+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+H;M+ACN+Na;M+ACN+Na;M+H-H2O;M+Na;M+ACN+H;M+ACN+Na;M+ACN+Na Multiple InChIKey=AEMOLEFTQBMNLQ-WAXACMCWSA-N;NA;NA;InChIKey=WTAHRPBPWHCMHW-LWKDLAHASA-N;NA;InChIKey=IZSRJDGCGRAUAR-UHFFFAOYSA-N;NA;NA;NA;NA;NA;InChIKey=IAJILQKETJEXLJ-LECHCGJUSA-N;NA;NA;NA;InChIKey=IAJILQKETJEXLJ-RSJOWCBRSA-N;NA;NA;NA;NA;InChIKey=VBUYCZFBVCCYFD-UHFFFAOYSA-N;NA 258.0567 43.3 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 258.1083_43.6 7172188.928 0 0 132544.9144 801371.9498 890190.9322 624209.3885 1879211.351 1919080.863 1321263.256 1991163.911 4532305.029 5295212.425 3154101.025 1867691.484 3168752.612 2356402.761 1756831.609 1410343.463 1419084.448 1245826.881 1737574.055 1798423.221 2268609.858 899836.1749 980268.4957 3090429.399 1662120.595 2039661.748 1841876.581 1749732.003 1067687.266 2121318.233 2194539.03 3353034.835 3816052.538 2113379.738 2082025.89 592820.8759 1448286.6 1327818.129 2245103.139 847861.5787 893193.1545 610529.1591 621007.5958 0 2644309.813 8469789.268 0 4009688.717 4502071.696 372747.6962 293367.9126 1805925.735 2248461.578 1628919.784 1710197.468 1249401.428 3870720.691 1361700.183 2135093.25 1454053.474 1995801.096 665323.2824 1311198.378 913267.8749 3222879.614 1617433.715 2720093.458 1344820.367 1826086.299 28746.51557 57837.37274 2553561.233 0 872427.2547 1359319.791 1214618.597 2073020.026 1909563.81 1620770.704 1940676.644 4701660.043 3315937.401 9062384.294 3513218.865 2652129.69 881969.05 2740798.675 1198158.618 3758787.505 734432.3528 1408418.768 0 1066166.004 0 0 4048442.757 0 281254.3198 166723.0931 2507081.144 897090.7569 6746135.889 1435554.422 1522584.955 2360883.196 3542533.362 1891413.645 0 929838.9307 563638.35 1807659.926 1832926.976 1064714.703 861137.7542 1556778.672 422347.0942 1335936.759 708248.8631 0 2240795.74 1830587.226 4277347.923 1772608.62 891604.4329 1483883.589 6535042.863 5034727.775 1721916.817 1560479.496 4322940.795 1383519.853 3702792.694 1201977.662 1974123.776 1558937.833 3298133.335 1123384.458 199844.5117 326054.9301 0 0 0 0 0 0 741646.5153 762113.0259 1003943.343 1564511.37 529774.7313 1448368.114 1760417.139 1644035.847 0 1511796.379 1222973.145 2959776.362 1782041.61 1031446.717 2452697.601 0 0 3010546.788 1841447.753 472352.1136 493668.8475 1733875.116 1550676.009 1786186.202 850857.1312 2154800.388 1319149.964 2951560.167 2432194.432 1396158.621 1990015.387 3029179.697 1551634.401 3291878.95 811082.0705 2002257.813 1792230.48 1141186.338 1149453.494 0 5281030.791 0 9423732.007 C01042;C01045;C05520;C14302;C15996;C18671 N-Acetyl-L-aspartate;N-Acetyl-L-aspartic acid;N-Formyl-L-glutamate;2-Amino-3-oxoadipate;2-Amino-3-oxohexanedioic acid;Dinoseb;24-Dinitro-6-(1-methylpropyl)phenol;7-Cyano-7-carbaguanine;7-Cyano-7-deazaguanine;Dinoterb M+2ACN+H;M+2ACN+H;M+2ACN+H;M+NH4;M+2ACN+H;M+NH4 Multiple InChIKey=OTCCIMWXFLJLIA-BYPYZUCNSA-N;InChIKey=ADZLWSMFHHHOBV-BYPYZUCNSA-N;NA;InChIKey=OWZPCEFYPSAJFR-UHFFFAOYNA-N;NA;NA 258.1083 43.6 4;4;4;4;4;4 258.11_114.5 17716372.95 777200944.2 692215603.8 685130140.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 738653512.5 724454041.3 859865812.6 972423516.5 809470645.3 814871069 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 633648723.5 699635832.7 779017598.4 913055232.8 867388894.4 881851859.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 481400000.2 507816150.4 639695961.8 711310568.1 702798994.6 707680798.7 0 0 0 0 0 0 0 0 1656284.827 7486129.866 0 0 0 0 0 0 0 0 0 0 1203354.239 0 0 0 0 0 0 0 0 0 2540116.458 0 0 0 0 0 0 0 0 716436885.4 730088720.5 828418076.9 137331856.2 C07149;C12181 Tolmetin;Ismine M+H;M+H Multiple InChIKey=UPSPUYADGBWSHF-UHFFFAOYSA-N;NA 258.11 114.5 3;3 258.1182_53.3 0 0 0 0 3506008.276 2640186.657 2698943.737 2635378.152 1588373.518 3836494.206 2801362.273 4127666.912 0 0 3704944.52 0 3220705.442 2929752.722 0 2304275.142 3117469.376 0 2389595.842 3104866.43 2884991.078 2660744.149 4055793.583 4078027.748 0 0 5603127.81 3389107.897 3322274.985 4830664.662 0 1060661.761 12401035.27 2955279.333 0 4226182.011 0 4638363.55 0 0 1929658.095 3366571.79 0 0 0 0 0 0 3429522.518 2900943.593 2297195.476 3244128.347 1883709.77 3485523.7 4553572.945 6863750.04 0 2264925.189 3710591.289 2958316.033 3540818.876 2326580.91 2672517.507 3396987.023 5647312.546 10075215.34 0 0 2532927.572 1378006.3 5949737.501 0 4082218.648 2992208.593 3120379.758 4320576.269 6481978.656 5057660.63 1970416.346 4471756.507 0 5872490.436 2066774.242 3323974.78 2262134.417 5029155.169 2569167.674 4233913.083 4058388.807 3435830.143 0 0 0 0 0 0 1233357.383 1373872.98 3338041.958 3248654.175 6738519.826 1932015.687 3048972.826 0 0 8227854.032 0 1860116.224 4075320.609 3726681.569 6744083.798 3110738.274 2311292.121 5033799.981 3307751.284 2708773.253 1247693.708 3375967.465 2182077.827 3587381.941 3964524.474 4175056.742 1702528.721 1363179.136 0 3994390.154 3104627.255 3485581.601 4487620.847 2549917.422 4157631.462 6791647.756 3374276.595 3696160.449 0 8212075.494 1360928.086 2170787.731 0 0 0 0 0 0 1349693.144 1210763.262 3841873.736 3807520.265 3160254.505 2119267.89 3566039.024 3351888.075 0 0 4678011.775 6115666.908 4055731.267 4509946.422 1415197.895 0 0 3961836.913 0 407608.638 1618467.325 2640242.719 4448653.884 0 2376526.737 3902306.812 5685245.618 9344742.648 3888988.224 4237284.251 1900065.865 3065310.081 5327988.385 4350531.144 1714623.544 0 4249589.351 2403721.101 1401215.072 0 0 0 0 C15522 4a-Hydroxytetrahydrobiopterin;4a-Hydroxy-5648-tetrahydrobiopterin;(6R)-6-(L-erythro-12-Dihydroxypropyl)-5678-tetrahydro-4a-hydroxypterin M+H Unique InChIKey=KJKIEFUPAPPGBC-UHFFFAOYSA-N 258.1182 53.3 3 258.131_20.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3188127.62 0 0 0 0 0 0 0 0 0 0 0 2755427.568 0 0 0 0 0 0 0 0 2487318.632 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16908994.05 0 0 146220.6808 158107.7619 0 0 0 0 1012321.846 0 0 0 0 0 0 0 0 1090084.02 0 0 0 0 0 230918.2472 0 0 0 0 0 0 257692.8926 259118.8026 198452.637 202192.4722 2055327.58 187549.8225 190643.8284 186128.3579 254246.988 1705249.701 20764862.46 188331.3257 194816.4688 445932.3906 184450.1264 186149.8737 200704.1487 194210.4704 200904.1921 798344.2882 258258.8823 242615.3039 195435.0921 299004.9843 566555.9456 204625.3566 206724.124 198375.9981 0 266042.441 200967.1392 200179.768 191078.3228 196282.5653 188737.814 196259.8048 198434.6775 193430.034 199165.1474 185369.0817 187248.2458 222647.4077 0 186780.8553 0 0 0 0 145593.6221 499998.3411 0 0 58310.02789 0 0 0 0 7936353.748 0 0 0 0 0 0 0 0 0 0 179316.1887 0 0 0 0 0 0 17875721.04 0 0 0 0 0 0 0 117070.9663 466845.4404 21534.88048 0 0 0 0 0 - - - - - 258.131 20.1 4 258.185_110 0 0 2294726.265 2319851.362 0 0 0 0 0 341149.5404 0 467107.3894 0 0 0 0 0 0 0 172473.6769 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2610551.104 0 2805497.002 1796823.15 1671119.725 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 985427.7867 1985722.553 2229159.066 1929384.182 2028866.292 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 518113.2987 557021.8872 1337516.33 1052589.084 1289558.152 1017456.784 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1026292.11 1108112.186 0 0 C08014 Levorphanol M+H Unique InChIKey=JAQUASYNZVUNQP-USXIJHARSA-N 258.185 110 3 258.2176_36.1 0 0 0 0 0 497159.0134 1484424.943 3230888.376 4684846.041 4375405.954 3322374.179 1882104.389 2821494.853 1815040.878 3107321.427 2609493.433 1363692.812 4814220.463 2633845.862 1372688.197 3763017.882 2685835.715 1145510.37 1273299.963 1171905.831 0 5033203.817 2484159.759 3794241.627 0 2562388.51 1329881.604 6314822.331 4474138.038 6287564.907 0 1886093.84 2255844.292 527892.7711 2146887.29 1721765.691 2835493.652 3913849.65 2221596.122 1810647.666 0 0 0 0 0 0 0 1060970.828 768394.9443 2472937.606 1429049.038 5189434.9 1869780.173 1798485.685 2270500.143 1416225.209 975424.8456 3620164.85 1525127.758 3358783.67 2046013.592 3484954.094 0 4517072.957 2403696.559 1522728.818 1689837.293 585424.6252 1467164.77 2963963.457 7054027.354 3881194.441 1764017.239 2306896.074 2925384.603 2467527.894 964947.3942 1384462.42 2595675.48 3043523.629 8811111.433 3020764.313 3378837.969 1455198.918 2205753.461 1990121.031 3681982.807 0 1809133.162 0 0 0 0 0 0 875533.6093 0 3113846.615 2967925.638 5089350.456 1640196.415 2030218.121 979461.6878 1232770.096 7690895.194 4659826.77 2070025.753 3027864.178 2474291.712 1844963.521 1858533.747 1967419.545 2860820.186 1598878.285 1634845.611 0 0 1669630.28 3369164.682 5645432.628 6152477.001 815530.122 1510199.734 2484455.4 2413956.684 3158512.993 4156166.447 5830099.598 2075326.257 5563561.529 1227032.568 2072567.71 1825010.145 923633.5977 1725053.006 1677688.294 0 0 0 0 0 0 0 0 1951914.727 1671316.978 2810480.935 3457327.149 1818124.705 2664115.971 2273104.377 0 0 1601668.37 5313264.647 2545541.01 4779840.569 0 0 0 1527945.175 2068846.848 0 0 1962405.392 1766660.695 3459135.894 1879596.004 5553046.194 3906031.163 2787836.325 2007937.761 1645661.686 2693841.867 2851964.201 1903378.844 2900772.697 1684692.768 2096467.496 2818104.525 0 0 0 0 0 0 - - - - - 258.2176 36.1 4 258.2429_20.4 138492.9527 24395.80597 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4795596.1 0 2916806.06 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 998216.7897 2127108.355 583863.334 0 0 0 0 0 0 0 45822.42303 0 0 0 0 0 124888.8947 0 0 0 0 1291123.028 0 0 0 0 0 0 0 30079.88295 0 0 0 44182.10784 159860.7084 0 0 234946.6841 0 1381252.305 0 0 0 0 0 0 0 0 0 0 1149098.991 1183584.414 0 0 0 0 0 0 247555.6034 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200485.9891 0 110558.089 0 0 0 78048.8298 101854.2739 0 0 99510.85446 58774.68144 0 0 0 0 0 0 4166288.17 1313955.842 0 0 0 0 0 93637.63186 0 0 0 0 0 0 2602260.12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 258.2429 20.4 4 258.2791_21.5 579006.6948 590717.2224 559092.8533 626884.8672 1713136.806 1952683.225 26862609.49 1265831.864 579095.7473 2020119.029 1274477.935 981716.3381 3999242.845 957418.6501 1239054.369 867247.5643 582146.766 1362292.658 1111499.65 631470.05 1486480.917 564180.4657 641026.4619 1605149.966 1699530.893 1884008.657 1537440.4 1023936.369 1217765.565 995782.7733 1378368.129 24419721.95 618533.9676 2022526.637 1276735.225 589100.6107 2210396.826 1096215.631 503185.6003 3294872.724 2831886.329 1979565.488 1531779.07 1457729.689 2362764.418 2401520.053 576194.5921 516368.5702 514429.0005 0 0 0 1923518.201 1981856.76 8257344.675 7658247.903 2642067.212 0 0 8319347.101 0 0 3553399.891 4092502.245 19027.44118 1523319.432 4013720.537 5735285.585 7626462.824 0 87612.15582 0 1933357.584 1942677.668 41145.02294 3265209.458 34008.83899 1306361.377 0 485687.659 1787987.151 2296617.606 41031.9496 0 37253.55214 6775163.347 1210331.524 8620719.045 620252.0315 0 58386.24875 30444640.79 1748013.086 1933246.514 0 0 0 1143180.176 555503.9783 0 3297861.702 3205599.47 1064909.538 0 0 0 0 7093010.563 0 0 6402574.485 0 2986825.862 0 0 20912325.64 0 0 0 0 3797159.512 3678230.126 0 0 8482117.005 4811562.326 0 15914031.61 1250112.875 0 0 1589052.847 9776838.811 0 0 11197059.06 2094382.136 3689993.009 1368360.024 0 3268835.647 3661289.233 0 0 1056053.23 1301594.261 29264.12845 96394.35483 2572806.209 2501633.702 143546.0344 5219376.281 730308.3283 653630.5232 1415152.02 544529.2306 61395.86499 196400.2246 623635.194 8531295.425 651481.33 134688.8942 2003289.38 4450321.565 5513110.202 4911813.83 122235.4296 2777553.768 2432929.26 899595.3612 705061.2166 0 0 30524993.49 1159320.925 0 0 5890521.24 332731.2179 0 0 0 61428.02346 7300788.352 9040261.342 2496169.861 2590871.908 29595.20571 0 1657191.782 0 C00517;C14499 Hexadecanal;Palmitaldehyde;12-Epoxyhexadecane M+NH4;M+NH4 Multiple InChIKey=NIOYUNMRJMEDGI-UHFFFAOYSA-N;InChIKey=DCAYPVUWAIABOU-UHFFFAOYSA-N 258.2791 21.5 4;4 258.8145_55.3 0 3276943.198 0 0 0 0 0 0 0 377531.6868 643412.443 714065.4849 566152.7067 0 402342.3051 554431.9728 0 322107.33 0 502234.1043 387827.3486 339739.3168 0 518386.0251 533054.6995 577237.101 418948.8867 521119.423 0 0 0 579870.1847 0 466946.8079 0 854345.3684 227426.8366 0 393786.5722 0 289963.3021 1026842.163 1022673.092 506358.2527 966554.6189 722162.0515 0 0 0 0 2299101.988 849994.6462 438149.4631 0 0 0 480205.2714 0 0 0 0 0 494906.6156 0 325955.3772 0 0 0 391901.6834 263480.9092 0 0 0 0 0 0 487891.7887 0 0 440139.5558 558767.6087 236074.2175 393869.9768 0 0 1141050.62 348003.9872 0 0 0 0 455857.7455 583952.1361 318377.8563 1029916.373 1689250.153 0 0 0 0 0 128299.2402 0 0 1487368.354 0 264758.5522 224333.744 258682.2931 222656.3935 440885.4992 0 564193.9227 552867.9464 130294.02 0 0 0 408344.4589 644097.6242 0 0 621071.6198 617311.4917 972490.1478 0 512077.6655 843275.5779 1505058.115 516847.1943 0 0 587768.749 282609.3556 0 0 0 117364.229 0 0 311328.7431 443076.1293 0 0 0 0 0 0 0 0 0 0 0 0 0 415906.9156 359217.3794 957642.0055 330408.6635 527377.5808 267466.3029 495946.533 334540.5538 639885.0875 1614997.809 560053.6637 0 0 0 521964.9592 0 629475.1997 0 484602.7658 1295484.347 1214829.434 792331.7252 0 593282.9349 702078.8588 935594.1146 749039.418 421899.5495 521334.1882 238383.572 0 344043.1796 0 0 0 871051.8201 - - - - - 258.8145 55.3 4 258.8179_58.4 112975443.7 91676779.13 98776987.41 95944852.27 201620033.9 213809367.6 151005013.8 183198595.9 195490547.7 201516420.3 200981633.2 207782683.4 196327486.4 204111948.8 181112528.2 242720436.3 213472293.7 167479799.6 212586996 185788195.9 182230660.6 221922176.6 147387649.6 188370841.2 207421757.6 204847562.2 182785071.2 204954903.3 240298142.5 240785803.5 221803582.2 210429979.9 191928794.3 215908612.2 201719317.1 186329510 197715566.9 206684191.7 171983527.3 186587421.1 206787386 234563592 233312894.6 240599013.6 213760464.3 205564077.4 93655899.97 93555590.92 86904668.7 93413804.41 102520965.1 103560533.8 139779258.8 138763860 223344837.5 180854269.2 197661723 202819414.6 208100850.7 188944186.9 188535505.3 196738195.3 257697498.1 195500929.6 193365998.5 178102501.3 173630880 194080041.8 194466967.5 193372887 189088967.7 206306816.8 125765733.9 125533684.2 190428610.4 240825841.2 218808259.3 184845517.1 225137366.2 216466203.5 229919180.7 236097555.2 222163442.2 223105955.8 218000169.3 215409118.8 198765955.4 201999735.3 202011643.3 232079614.5 191402217.6 202565507.2 191413375.6 193302577 97667056.56 95907852.39 81656459.98 84229770.19 97586212.72 98044211.4 141936548.6 131163068.3 216615023.5 189637471.4 190130067.2 206041057.2 200049166.8 229040456.3 235036679.4 170703223.6 214000732.1 174501687 242862335.6 207556996.2 190027550.6 219091260.5 205555592.2 202111554 192347460.3 202666443 132310407.9 138082731.8 196967167.5 202245686.2 198586968.3 196256124.9 198118007.5 207854059.9 255684266 224426979.5 240094343.1 196070403.9 217162804.6 198747766.4 228448005.1 192787473.1 194441481.9 195726783.7 233925717.6 198798053.5 166529938.7 178969946.4 98544966.59 95630496.77 90737216.46 100016257.6 115611263.7 113230685.1 145338161.3 147158902.3 205457968.3 174754005.2 161505384.5 177268465.7 191415758.5 196641399.5 204719763.7 202292339.9 185762566.6 193336397.8 231539792.5 247206264.5 201158941 197953305.8 202745688.6 191145714.3 188038593.5 145480707.1 144413479.7 231706718.5 218603211.5 218649430.5 168784967.5 199494679.2 216622307.8 276280242.1 204112247.5 190676104.5 202619702 194746803.1 196400175.7 199060700.3 213411973.4 214778565.1 239229234.7 186292822.3 175330333 112503582.5 110742738.8 97525626.65 172988539 C13827 Chloroform 2M+Na Unique InChIKey=HEDRZPFGACZZDS-UHFFFAOYSA-N 258.8179 58.4 4 258.8996_59.5 2656018.654 38283351.63 20093519.79 20077427.84 2256091.806 1378866.789 3148715.669 3030690.831 0 2137330.674 1880683.558 3070657.734 1318516.843 2227220.343 2116670.123 2821397.06 1368946.063 2075473.675 1691949.405 1720913.745 1109313.15 0 1260119.084 1535949.128 1935054.302 2211971.666 1024933.268 1700074.491 0 1800658.89 0 1379599.055 1393290.211 0 0 379952.1346 0 1817036.626 2090450.885 1121198.036 0 0 0 1134228.207 2352451.241 2036705.432 13577020.11 13143589.86 28846832.21 37464398.31 17567576.9 17874114.67 1460025.801 2386718.679 2164794.234 2485722.238 3958578.746 0 0 0 2473907.581 2700399.078 3107251.076 21332021.05 3998749.157 4063096.26 1922129.058 4768677.011 0 3626451.331 2954011.799 1257426.444 2108011.973 1605147.86 3527908.053 0 2709135.965 0 1519995.04 792081.9917 3772551.44 1412407.445 0 0 0 0 2699741.534 2626995.93 531631.3819 962244.7795 2667054.636 418457.1557 1656243.321 0 9082027.829 10726189.37 24761732.99 33633307.72 12154374.19 11355274.26 2917932.774 0 0 1823530.366 0 1632109.938 3721944.452 1939965.859 0 0 4060698.94 3174914.831 0 0 2650948.747 0 0 4102134.647 0 0 1687020.391 1979567.983 0 0 0 0 0 2236685.026 0 0 2924092.81 0 0 0 0 1619781.911 0 3914140.586 0 0 4507687.121 1476202.534 10812413.03 11025060.49 26762307.25 27696609.5 11954620.45 11015446.92 1545948.652 1142657.928 0 0 3863007.396 1605154.251 2361085.224 0 2732677.261 0 4169954.723 0 0 0 0 0 0 1717079.078 0 1588657.942 2454757.988 0 0 3745666.754 4416849.82 0 0 0 3431564.85 3217645.103 0 0 0 0 0 0 0 2462287.231 1912911.484 12647925.31 10532349.67 29637714.23 244673.0961 - - - - - 258.8996 59.5 4 258.944_289.9 0 0 556766.4723 266656.1329 0 370219.9056 586915.1504 442458.0274 0 235300.6223 560603.191 278208.7214 483276.8593 349053.2563 377836.6357 0 664930.6143 329260.9423 508491.3411 557050.9259 372936.6209 0 575082.823 205692.3012 0 0 308624.9588 530801.1744 182216.2344 0 0 0 394800.1292 468688.9202 0 211855.9868 455813.8581 0 556198.8747 0 0 0 0 0 0 305071.1222 412495.0561 223274.2063 351274.1423 660122.0312 413420.3366 390636.1156 596966.2104 515244.0183 623200.8681 417585.2916 697172.6551 606897.8688 775046.3843 577710.4532 639121.0375 654290.159 0 0 0 360283.4068 0 0 0 0 90169.62101 0 548709.1923 474714.903 0 0 0 0 0 0 0 0 0 0 199334.4305 0 298543.3258 385327.3468 299776.8562 171254.7374 230352.8541 329191.0474 0 129893.6247 370929.2914 0 0 649496.7235 425842.3331 975051.2899 520531.8407 257986.8888 435777.5297 389259.3647 226582.1146 482441.0954 0 0 283719.0166 0 367520.9413 432631.3617 0 0 0 0 0 350668.7903 557869.8177 498132.9527 299528.942 362930.8473 0 498723.0693 605361.6525 637344.4452 403448.598 360567.6927 0 209767.602 477504.4144 420657.6418 231232.2508 414216.3205 0 484756.978 125310.5897 636804.9613 328895.4169 814848.0932 236885.6299 0 641786.674 0 326524.197 597927.8225 0 446636.0686 264195.0302 510156.9608 209850.4527 343833.8435 275345.1493 613489.669 0 0 289803.0881 0 555331.7299 398605.887 0 250070.6494 0 0 0 373960.3325 704238.696 173855.4684 582500.4402 0 451187.899 639899.524 530888.3055 0 0 0 230636.2337 440941.2925 0 263627.2442 0 273194.8064 666073.1991 0 0 275651.8145 460088.5621 664630.7451 744972.2424 223159.8068 438367.821 C18424;C18946 Metam-sodium;Carbam;Thioquinox 2M+H;M+Na Multiple NA;NA 258.944 289.9 4;4 258.9543_79.8 2839460.509 0 1101526.895 557048.1203 4303137.8 4935185.805 3024786.731 4393425.451 4047544.242 5428612.726 4873700.706 4959094.792 6922125.278 4736266.203 2615062.06 6640631.063 5058805.178 3454621.796 4549788.359 3407768.399 1558371.625 4449885.822 4071442 4441390.917 3919561.055 1736785.306 5124759.736 2938303.032 4748375.973 4261157.81 4678621.036 4546485.833 2845544.229 4121551.48 3353345.376 2154330.19 4916022.381 6448058.015 2389191.994 3759799.419 6458820.44 5743227.12 3970540.184 3411760.418 2414500.254 3280853.136 0 275178.1537 0 0 2337159.822 0 1072625.218 1748082.601 5911178.597 2237698.639 5200202.345 4949711.58 3822500.409 3752479.104 0 7073245.331 7841904.253 5359472.625 4030203.899 2877175.977 4309372.218 3401911.4 4148612.739 5488935.416 0 2407305.028 694292.7718 0 3525075.177 5678516.63 1815941.859 602788.8656 2763768.683 1777888.387 2973268.312 2601824.56 2923102.193 4317012.158 1826085.725 7098442.748 2370033.48 1820793.258 2010868.373 4379019.945 2940306.543 2938217.78 2283560.433 2556952.27 2006275.001 0 0 0 975921.4196 1988391.759 2029744.208 1154880.306 6210526.617 3805544.329 5571111.271 4758660.43 2912132.275 4360915.692 4040512.614 2310042.352 3088887.323 1532996.429 3421761.71 2392556.061 1595840.91 4000002.122 3431806.766 4622715.876 3536282.432 2463220.685 814445.738 875513.0094 5034335.377 3727056.305 4065162.512 4631484.873 2219059.263 3758689.37 9399944.318 3892576.445 4391992.433 3842285.458 1940942.928 3532923.8 4892703.829 1602647.448 0 2048956.347 4310461.486 4408149.963 1819804.941 2346904.171 0 832079.5184 0 1215383.276 0 954894.4046 0 2349615.589 3457059.57 3674826.818 1051986.657 4862222.253 5568645.399 4221039.899 2588337.799 5152177.559 2438033.926 4743299.459 5981271.435 7764666.438 3433604.592 0 3600510.827 2520122.439 3265524.226 2368236.631 0 4245014.279 3051922.106 4412679.019 2201809.644 3209504.912 3102858.995 5294916.201 1921801.206 1782044.434 5470653.058 4548790.849 3828835.083 0 2646820.103 3649466.843 3059099.87 888404.6491 0 0 1333343.142 1609460.234 2414341.671 - - - - - 258.9543 79.8 4 258.969_15.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111299.2997 0 170271.6418 225608.8374 0 246949.6155 0 272712.0703 0 212414.2092 276629.5803 0 0 0 0 182741.0575 246479.5143 0 0 132844.4696 162404.8273 157611.4604 257925.4568 217374.1176 0 0 0 128066.2428 0 93910.09692 0 0 0 0 0 0 0 0 155611.4485 0 0 0 134045.8394 0 63571.53621 63478.42437 0 74340.88815 93018.25576 90862.03319 0 108518.4137 0 0 0 0 0 0 0 0 0 79758.28085 0 0 0 0 0 0 0 96718.9888 103284.7331 112548.4306 0 0 97655.58395 0 0 0 0 0 0 0 80519.36149 0 0 103803.7694 104945.1315 0 0 0 76965.322 0 98914.64604 90386.05578 93722.72995 18801.88689 125201.2103 0 146039.3156 188909.8844 158474.8047 108373.6476 180978.121 157334.0395 0 0 130175.7888 0 0 0 0 78207.80896 0 0 86721.43919 0 104766.9666 148445.2583 177152.6019 0 0 187422.6787 0 0 0 0 172481.7171 0 0 241065.4397 0 244947.1039 0 0 0 210612.4957 0 107450.4444 165827.8914 210806.4513 0 C00830 Oxomalonate;Oxomalonic acid;Ketomalonic acid;Mesoxalic acid 2M+Na Unique InChIKey=XEEVLJKYYUVTRC-UHFFFAOYSA-N 258.969 15.4 4 258.9807_71.6 0 0 36780784.56 26267775.15 36728168.92 24412610.65 2078313.414 0 17094237.12 25247991.84 29856144.23 18903943.29 20761361.37 26602781.61 8222726.463 30914148.84 14887336.56 6588655.699 31101187.74 8073549.822 21499820.29 24994395.04 5476414.416 9585785.362 42799840.73 50793851.24 5675007.765 18504318.6 20386481.47 14557186 9805909.197 11116264.21 27084528.21 11955693.14 30954031.44 13905902.2 16574849.6 7950420.25 8503172.292 9899033.306 9488998.314 22473585.98 37276163.08 29388813.67 49247988.69 49024280.49 35876253.82 29778394.9 623960.76 13892210.09 30766989.97 32018557.95 10188598.47 9280673.52 20633590.95 7160670.709 16527317.21 7506793.12 16185087.16 8141684.449 5379210.07 7951154.873 37583996.07 9407783.989 7059525.173 5180179.474 7729099.422 23962319.6 12893248.57 15264361.04 8461410.368 12449049.69 5969855.206 6092493.144 12149742.62 41678205.75 11121637.13 8363387.994 6623183.54 14842328.06 13502608.91 6038610.56 41710368.26 42702799.91 25470931.48 32543683.84 29406199.87 14415994.34 7625766.958 43538163.34 9584414.48 28520386.72 51483327.9 48212884.22 27906995.52 31482647.82 4797765.603 1169039.569 17189396.19 15260400.53 2099365.527 2532353.025 44829224.11 11085385.45 19148902.68 15957398.07 15804187.02 12539123.42 32028446.47 17862306.74 27868709.73 4091760.695 51847343.73 28058914.05 2011291.89 5569631.909 8720070.673 22169176.1 19974976.85 24965449.8 562210.5625 166823.129 16829264.89 15582886.28 34158967.48 41247144.45 8333139.515 19504303.32 45255108.88 36717203.29 41080866.37 16009399.82 32150514.44 8359332.571 31100832.22 7719412.486 4256647.843 9636253.237 36802899.84 13211608.74 33087792.78 32179866.8 16160960.87 11829410.44 653812.0489 750756.5611 20382499.47 14243235.19 1359762.959 464383.7461 37368121.96 775998.523 646062.4772 230200.5884 16725373.51 22289781 19524048.02 30678063.73 11918380.68 16207224.26 39055982.69 38424072.43 46216788.46 31743296.11 22246451.15 25042589.88 13525063.41 442042.0664 296193.4995 37594033.3 33126824.25 18492488.06 0 25919527.4 34689647.37 47609496.83 29825814.18 7755619.435 31715537.89 25215067.28 21462561.57 20944522.49 12398915.97 19055761.34 22613221.34 28678604.91 22853344.19 21237503.88 22045513.9 1498749.875 1686775.295 - - - - - 258.9807 71.6 4 259.0052_57.4 4894410.476 2518251.5 1192862.244 1803841.481 0 0 0 0 3005291.323 0 0 0 2117569.049 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1769977.22 1958599.989 0 3932993.596 0 0 0 0 0 0 0 0 0 0 1368575.585 1429209.085 1643645.371 2801219.767 3238485.605 2857837.166 876176.0094 3704056.247 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1544688.96 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1967633.526 2005999.763 1366045.166 1994025.98 1203372.516 1183020.899 0 0 0 0 1616159.959 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2454650.943 0 0 863301.1526 0 0 3331168.57 0 2626524.751 0 0 2670039.987 0 0 0 0 0 0 0 718127.2835 0 931680.3588 2556642.043 2710260.547 2391340.826 2300671.421 1327872.732 0 0 0 0 2167370.44 0 2527755.351 0 0 0 4007682.72 0 0 0 0 0 0 2079017.671 0 0 0 0 0 0 1785895.942 0 0 0 0 0 0 0 3506878.524 0 0 0 0 0 2599843.817 1670040.659 1264462.121 1530000.303 2901632.443 C18793 Metobromuron M+H Unique NA 259.0052 57.4 3 259.0277_76.5 11197933.47 1655527.526 2305678.13 2332313.171 14711993.27 13863057.06 6586519.851 7405839.233 8625348.418 12890327.54 11946414.46 10795006.31 10607489.89 11128284.63 6913293.46 13451674.39 7902885.972 6703467.303 9992472.937 9258398.514 10682514.42 18982659.29 7038746.426 10010069.2 14443587.13 16234893.55 8293020.154 10197076.04 14730865.94 11872080.77 10487546.19 11844387.77 11085086.29 13634570.42 13170371.98 9095164.352 10426440.37 12881627.94 8864313.405 10955561.01 12739563.31 17434738.89 17140959.31 18131405.83 17116138.86 14758792.84 2748668.879 2711044.93 2172773.669 1545889.132 2008073.252 2806026.728 5359924.833 5013022.53 10584985.52 7274195.96 9397110.552 9058908.156 9125478.635 9202303.661 8454616.164 9571912.846 16834065.32 11247308.65 15040364.74 9577971.294 8704574.795 13744128.26 10711191.42 12786549.92 12110383.51 11227254.4 5772290.67 5716831.671 12878879.31 18020255.05 12853357.89 9935510.097 11515037.41 15102552.62 15349791.97 15189120.99 15456129.68 17062508.1 12866455.6 13352945.08 12086426.12 12698971.21 12675185.56 18524798.67 9981580.424 12358477.55 13202628.82 13040433.61 2784912.95 2780404.223 1968581.077 1536775.513 2473477.514 2187303.294 5285557.83 5255728.354 13996435.5 9613989.171 10697143.15 10601440.62 11698768.34 12827562.79 12060939.97 9164434.659 11913742.88 10409903.6 18215729.59 12894313.63 9361369.301 11897681.95 10456620.16 12602290.34 11120280.74 12156341.66 5125368.138 5310011.195 13620224.59 12572150.34 11473579.08 13395193.46 12524337.98 13999096.12 22544955.53 11963627.44 17133558.82 12434461.57 12740894.91 10160477.56 17642020 11733419.21 10798645.62 12283306.17 16857222.82 12851943.72 11360247.94 11033601.38 2567232.984 2487871.781 1930464.792 3787261.15 4932287.681 4704976.54 6333132.392 6258460.962 11431968.45 8197870.332 8307277.217 8205556.964 11293916.49 12557346.88 12009467.21 11227141.94 10139060.99 10268613.2 15181976.71 16890147.33 12669377.13 12589978.24 10621312.15 11955451.07 10093228.97 6524196.503 6286585.461 14074220.32 12520626.26 12608527.56 8225227.628 11530259.39 14007882.2 24710166.66 12935533.17 9868788.601 20522427.34 11276838.92 11934119.63 10118557.29 14110857.59 14253575.16 14225357.21 11522777.96 10618034.68 4779469.31 4657872.922 4067807.96 9138291.219 C04485;C11119;C13673;C15627 5-(4-Acetoxybut-1-ynyl)-22-bithiophene;3-Nitrosothiazolidine;N-Nitroso-13-thiazolidine;(S)-ACPA;(S)-2-Amino-3-(3-carboxy-5-methyl-4-isoxazolyl)porionic acid;GW 9662;2-Chloro-5-nitrobenzanilide M+H-H2O;2M+Na;M+2Na-H;M+H-H2O Multiple InChIKey=KHPAKGUGOFYJNA-UHFFFAOYSA-N;NA;NA;NA 259.0277 76.5 4;4;4;4 259.0329_253.1 0 0 0 0 0 0 0 0 0 0 0 0 0 967460.6844 0 199373.8968 0 0 0 382590.7192 347957.577 1018256.862 451788.298 0 691917.734 696976.5145 0 199811.3564 733824.0268 0 0 0 454723.974 0 591418.1049 802863.8905 425898.6055 1146866.296 349573.2858 910290.2711 539570.4245 1509854.818 781595.1087 805819.2552 1194485.2 1336679.468 0 0 0 0 0 0 0 0 0 0 0 0 0 895611.1321 0 0 0 0 0 0 0 0 0 0 0 0 372461.1324 0 0 422847.4688 0 0 0 0 0 0 205579.0504 519956.5736 541691.5408 0 452451.562 383283.971 0 902606.4069 472866.8233 755089.8337 1354208.345 1385672.944 414726.545 0 0 0 0 0 0 0 0 0 0 0 0 438426.6611 521886.1548 0 348579.4867 0 1049909.381 0 0 0 0 499717.4303 616834.2022 421264.8821 262348.8267 155950.4025 389555.5405 224182.7222 230741.8965 923131.4015 385905.091 747566.8358 947767.0881 454284.6648 1308681.654 163301.2953 645676.935 0 1246791.264 684269.9555 475219.3022 578929.2769 1147060.182 1151032.409 1458808.816 1419328.938 0 128118.4516 0 0 0 0 0 235770.8965 194072.8754 0 0 0 434357.1178 619041.5388 300588.0433 357358.4801 164152.1256 339262.5239 682320.5265 1895408.31 620770.0109 446053.9923 584578.993 514251.7122 333560.9587 0 0 1404924.984 784965.2495 623092.6803 154183.3878 731279.5171 1053255.482 1634766.83 1132307.868 435022.2072 1326952.193 926317.3275 1246591.433 774038.2372 821430.6672 1235783.841 1417001.031 891550.1914 828643.7789 0 0 0 0 C07722;C08455;C14163;C14215;C14220;C14284;C14507;C16262;C18999;C19404;C19405 34-Dihydroxy-34-dihydro-9-fluorenone;Mycosinol;(2E)-2-Hexa-24-diynylidene-16-dioxaspiro(44)nona-37-dien-9-ol;Phenyl salicylate;24-Dihydroxybenzophenone;44-Dihydroxybenzophenone;22-Dihydroxybenzophenone;Diphenyl carbonate;1-Hydro-11a-dihydroxy-9-fluorenone;Fosthietan;44-Dimethylangelicin;45-Dimethylangelicin M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+NH4;M+2Na-H;M+2Na-H Multiple NA;NA;InChIKey=ZQBAKBUEJOMQEX-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA 259.0329 253.1 4;4;4;4;4;4;4;4;4;4;4 259.0517_43.1 0 0 0 0 0 0 0 0 0 0 0 0 12098080.32 0 0 0 450209.4464 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3076233.188 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3457612.383 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19473635.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5637274.033 0 0 0 0 0 0 0 0 0 0 2207781.135 0 0 0 1818522.78 0 0 0 1528057.755 3293312.626 1855625.301 0 0 4933881.492 3140675.803 0 1429421.92 3419257.99 0 5345708.558 0 0 0 0 0 0 0 0 0 0 0 0 6488009.469 0 0 0 0 0 0 0 0 0 0 1714636.942 2182637.318 0 0 0 0 0 270454.7256 0 0 0 0 0 0 0 1633774.788 0 518633.1543 182981.5707 765186.4547 568836.8599 0 4694892.462 0 0 0 0 0 0 0 0 0 0 C12447 dTDP-beta-L-rhodinose M+2H Unique NA 259.0517 43.1 4 259.0697_105.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 787606.1172 0 0 0 0 0 0 0 0 0 0 0 742575.3111 1095822.219 0 66261.07335 1149126.669 1319084.236 1230046.435 0 850087.4052 0 1146739.835 0 0 0 772453.138 162650.1833 401572.5575 351592.3024 0 0 0 0 0 0 0 0 503845.8792 0 0 0 268525.7498 988936.8529 0 0 0 407180.1157 1371299.866 1771437.526 1036895.201 859460.9228 190808.1135 808579.9806 0 0 0 1071746.167 1255300.549 0 0 625028.7517 1485590.635 1110729.758 792782.7796 0 1277616.611 610965.0403 1267924.894 424935.555 120502.4564 0 611489.6452 250104.8077 237882.6601 0 0 0 0 C03177;C03433;C07910 Streptamine phosphate;Streptamine 4-phosphate;Thalidomide M+H;M+H;M+H Multiple NA;NA;InChIKey=UEJJHQNACJXSKW-UHFFFAOYSA-N 259.0697 105.7 3;3;3 259.0923_39.4 0 0 0 0 13221157.65 12857592.99 0 548258.8541 0 794933.0498 0 95871915.15 5675265.03 1077607.084 0 1292695.539 1597834.589 127996.459 1475969.236 190121.0536 1041826.5 0 2103613.094 0 11314580.14 11644306.04 6141921.238 843984.8392 362366.2358 0 203639.8567 0 0 345177.6438 0 0 3001782.974 1054654.078 0 562103.2687 0 1506398.89 761703.2319 0 10262179.03 10951579.97 0 0 0 0 0 0 7076891.605 6410834.805 0 0 0 0 0 10352764.23 0 0 13333254.74 0 0 0 0 0 0 0 0 3552519.206 5792457.526 4081925.895 0 9448628.105 0 0 0 0 4789033.151 0 0 9075600.462 0 13672366.16 0 0 0 0 0 0 27314921.09 28073455.45 0 0 0 0 0 0 5101363.136 5063275.376 0 0 3521769.453 0 0 0 0 22809169.7 18369787.76 0 0 0 0 0 0 1766823.543 0 0 3930097.805 2293739.274 0 4072198.972 0 15673878.28 6899233.509 5504150.023 0 0 0 0 32493879.78 0 0 15822972.83 0 3583990.991 0 0 27977351.93 25615901.73 0 0 0 0 0 0 4293893.209 4285357.952 0 0 0 0 0 0 4851100.427 0 25205336.56 20179434.89 6984408.635 0 0 0 0 15030467.73 3257629.552 5147200.153 3030201.907 0 0 11888823.35 0 9092773.591 3877260.52 19948688.86 0 0 0 0 0 4539413.343 0 0 0 24256898.45 23028584.66 0 0 0 0 C05131;C16744 (1-Ribosylimidazole)-4-acetate;Spongothymidine M+H;M+H Multiple InChIKey=AHPWEWASPTZMEK-PEBGCTIMSA-N;NA 259.0923 39.4 3;3 259.1034_45.7 0 0 0 0 0 0 790556.3903 972460.7747 1277499.915 763403.6743 0 0 0 2062312.57 0 1126367.262 0 659140.306 864606.4499 905474.2262 877072.0198 878457.5555 0 747331.6302 0 0 0 908091.609 878830.1919 0 1298144.779 0 763294.2004 990953.1486 0 0 1274261.4 646026.183 849854.0446 483319.163 308884.8312 0 551216.258 930240.4112 0 0 0 0 0 0 0 0 0 0 795890.9195 2288305.797 1652740.038 1671169.335 0 4765874.357 0 0 0 860219.2156 901146.4787 98308.48702 1421711.334 531152.4158 0 1896730.988 937051.5901 0 0 0 0 1469624.323 2134794.065 623179.4967 2264057.419 0 0 225106.317 863105.3164 4254655.94 1105783.679 0 0 754240.1411 0 948318.2628 2016837.185 4138112.48 0 0 0 0 0 0 0 0 92589.49154 2387007.689 2005961.422 700115.6713 2220039.861 475963.3709 397169.225 662467.6064 779247.1764 0 0 2390756.388 0 1426883.904 0 0 930907.0374 0 572224.5082 0 0 0 692646.86 0 211104.4176 461000.46 0 556961.8039 1155694.841 383797.8207 879828.5624 1037708.218 5749841.022 583155.2359 2004430.571 336079.0097 3198133.102 664759.4859 589483.8798 489609.0971 0 0 0 0 0 0 0 0 1647259.771 831515.4061 932692.6913 0 0 0 296294.2246 1737648.924 0 0 0 0 449042.4878 57981.60026 0 0 0 1018342.483 485859.3161 0 528765.8401 706762.97 0 0 1051350.959 0 0 1625154.377 0 782001.9089 811371.7753 2842862.264 725773.1972 1796335.878 567746.8251 260144.512 1281066.669 10966969.35 209607.6419 0 0 0 0 C04663 Acadesine;AICA riboside;5-Amino-1-beta-D-ribofuranosylimidazole-4-carboxamide;5-Aminoimidazole-4-carboxamide-1-beta-D-ribofuranoside M+H Unique NA 259.1034 45.7 3 259.1067_113.4 0 2027062.068 1969179.725 1965908.613 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1981407.767 1984511.019 2120009.867 1869265.221 1578506.676 1564733.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1221496.397 1371173.322 1483941.805 1570453.504 1495910.326 1544776.799 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1279290.534 1259505.467 1346039.307 1410359.099 1420650.177 1407296.495 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1416385.877 1400604.812 1457487.357 1216143.039 C01173;C03081;C09268;C11075;C11723 138-Naphthalenertriol;138-Trihydroxynaphthalene;4-Methylumbelliferone;Hymecromone;Herniarin;7-Methoxycoumarin;Carbetamide;Hexobarbitone;Hexobarbital M+2ACN+H;M+2ACN+H;M+2ACN+H;M+Na;M+Na Multiple NA;InChIKey=HSHNITRMYYLLCV-UHFFFAOYSA-N;InChIKey=LIIALPBMIOVAHH-UHFFFAOYSA-N;NA;InChIKey=UYXAWHWODHRRMR-UHFFFAOYSA-N 259.1067 113.4 4;4;4;4;4 259.1136_113.2 2543885.32 82782250.31 71966839.86 71574892.73 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 77448329.3 75275548.79 90586865.67 91693439.49 78193929.29 76895439.89 0 0 0 0 0 0 0 0 0 0 66072.74241 0 0 0 0 0 937400.7404 0 0 0 0 0 0 368765.388 0 0 0 0 0 0 0 0 0 0 366261.9747 0 0 0 0 0 0 0 56867308.02 63976963.62 70540907.76 65001212.57 59920377.49 62446909.05 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 32516097.26 31879700.06 42526454.71 33377347.2 34091184.59 34021821.28 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 35471925.09 35435363.06 41558807.23 0 C19031 Fluenetil M+H Unique NA 259.1136 113.2 2 259.1151_32.7 0 1413550.619 348721.1632 2469865.546 0 0 0 651862.3359 0 1722929.297 1423856.559 0 2563411.538 0 0 0 0 0 0 0 2704030.744 2068843.591 0 2713108.493 0 0 0 1289469.663 0 0 0 995800.8296 0 0 0 5353495.606 3275304.373 937596.4572 1553652.7 3780479.148 803824.9141 1208539.823 0 0 0 0 0 0 0 431293.7706 0 0 0 0 0 0 0 3912030.525 0 0 674545.0981 1951842.367 1549562.839 1699160.06 2328677.058 1458186.65 1166770.302 863081.6666 2319283.859 2178688.612 1474483.528 2155995.935 0 0 2881752.666 1979202.563 2066559.795 0 1920299.499 2239565.198 0 5203002.921 1775535.499 2564514.507 1604926.656 0 1545403.366 985745.5417 1096242.186 2190339.513 626551.7451 0 0 0 253118.7687 7211591.232 827555.3011 1203030.577 854808.3196 129501.9909 0 0 1508299.45 3256490.983 2060017.568 1165079.488 1295871.976 1889975.808 2241449.626 0 0 0 1554927.975 1869181.677 1730474.136 2799812.669 1030900.804 2021221.455 7487148.28 2259625.126 0 0 0 2440269.643 1376859.243 0 977688.0403 7538100.427 3465045.25 0 1526281.61 1538264.126 1840325.2 1834187.717 1784024.787 1003593.793 0 1224972.094 1290566.709 1547252.614 0 0 2148456.666 347984.9163 781580.4271 406997.6677 1985282.212 645733.2314 126549.0907 141668.4986 2138287.478 1557115.084 1432763.751 0 1776252.652 1059701.398 0 0 1384912.081 1527378.076 3382463.573 2519891.524 0 0 5664975.832 2197628.569 2671116.42 0 0 2621148.356 1290314.464 1167127.704 1374411.053 8324575.678 3737852.551 3267189.529 2524208.596 2018711.956 1745665.189 0 1485799.101 1253723.867 2248879.465 1283584.702 1241975.652 0 0 181299.4628 118784.8948 105769.0713 722455.487 C02804 5-Hydroxypentanoate 2M+Na Unique NA 259.1151 32.7 4 259.14_91.9 0 0 0 0 172846.8925 146448.6923 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259319.6636 109565.2618 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 647786.353 224823.2806 0 0 0 0 0 0 1298494.817 1339123.056 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1319480.908 1250139.824 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3618828.794 3755893.82 0 0 0 0 0 0 1259859.398 1246283.619 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1249624.866 1171961.383 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3108179.763 3576313.803 0 0 0 0 0 0 1266170.199 1263691.902 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1310403.155 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3633428.075 3322888.289 0 0 0 1271433.683 C03283;C03592;C07375;C08291;C15532;C17723;C19719 L-24-Diaminobutanoate;alphagamma-Diaminobutyrate;L-24-Diaminobutyrate;5-Methyl-2-deoxycytidine;Procaine;3-Methylamino-L-alanine;N-Acetyl-L-citrulline;Metabutethamine;D-Alanyl-D-serine 2M+Na;M+NH4;M+Na;2M+Na;M+ACN+H;M+Na;M+2ACN+H Multiple InChIKey=OGNSCSPNOLGXSM-VKHMYHEASA-N;InChIKey=LUCHPKXVUGJYGU-SPDVFEMOSA-N;InChIKey=MFDFERRIHVXMIY-UHFFFAOYSA-N;NA;InChIKey=WMQMIOYQXNRROC-UHFFFAOYSA-N;NA;NA 259.14 91.9 4;4;4;4;4;4;4 259.1517_238.4 920257.4923 951745.257 830170.3129 878411.4272 1484232.539 741662.5189 1186856.121 942047.3001 1378414.395 1409033.43 1085536.812 0 1281524.742 1506796.232 1154413.79 891797.2796 1862189.228 1017912.872 1328761.148 1075756.588 1018952.084 1533036.602 1049030.436 899569.1069 1130761.422 970222.2988 657262.6228 1093051.981 1707534.556 1438479.823 960147.3427 1475414.87 1244876.949 568679.701 669399.6865 779878.1392 1157299.585 931732.3428 717391.791 507435.8525 1077930.878 971955.3395 1364356.471 776772.0598 797662.7126 802309.4236 975867.9388 0 0 1018779.112 1252477.078 959009.0112 585046.6819 751579.0382 561684.8676 1107091.104 1546825.296 413053.4679 1434504.155 989978.4958 1271184.665 1110411.451 1564815.528 799279.0955 1666738.703 1269733.501 809749.5323 1084717.622 1057033.825 1167581.36 867917.5758 300866.0644 1465882.906 964953.3569 1063576.141 1638888.609 1297300.365 1368853.076 1458320.399 706330.0301 831724.9512 559630.1314 1413309.458 1042280.616 431490.4273 530532.6308 1128859.264 1626259.456 1093625.213 1382277.306 1532256.94 1001349.39 725021.5122 1153918.363 1263101.559 1129235.621 1367720.503 923792.2517 242703.9088 1320342.088 1257127.758 1281175.938 934029.7937 1386517.13 1414488.568 1337961.478 854306.0228 714666.1399 1161984.252 1234039.594 1352515.458 1457820.906 1023709.27 598458.5719 1246243.667 1224742.773 1445186.96 811061.9369 941465.4155 940628.7617 811864.7449 725535.047 1630451.517 367115.4282 1338712.094 1441827.376 755874.421 783181.2811 1540968.789 1195715.475 1280277.919 746927.4451 1256609.633 1020428.132 1423127.136 1043334.098 975894.1126 982622.4536 1427654.872 543046.1559 1492857.244 715739.3974 1466106.783 1030407.244 1226671.663 898502.7621 940921.8356 1271632.67 1257817.345 808088.9394 1268770.448 1223070.227 1096889.02 1128286.378 1144998.561 756516.4951 1064424.554 811040.5543 1198327.527 1663454.27 951018.9447 1033923.434 437542.1889 380908.3254 1020180.678 1230688.745 1435847.421 1147884.204 1432632.246 1533035.312 1762856.532 783851.5894 934429.1405 1289747.102 1109591.717 1375008.793 684032.7103 730292.7096 575857.4097 1394218.7 1270426.361 795103.2193 1209243.356 1000585.162 603396.6892 1347444.444 1034308.055 1169904.874 1386721.571 580998.9856 1190731.769 C00308;C11991;C16696 Canavanine;L-Canavanine;2-Amino-4-(guanidinooxy)butyric acid;L-Olivosyl-oleandolide;Dolichotheline M+2ACN+H;M+2H;M+ACN+Na Multiple InChIKey=FSBIGDSBMBYOPN-VKHMYHEASA-N;NA;NA 259.1517 238.4 4;4;4 259.1517_86.1 1052185.354 957680.8176 943844.1106 345112.2451 594994.0613 559348.0609 1313284.658 1163080.682 1248198.116 1229865.458 1701089.179 0 1823180.073 492221.634 1507217.138 648871.8842 1024738.037 1382593.455 745612.3402 1613965.994 1281821.455 1002890.853 1001799.511 940591.6937 565110.0935 1811202.248 879850.1626 1803202.104 1333194.986 1102382.053 1331257.502 1625881.502 1044343.666 804323.068 1431701.943 2135690.173 960518.6187 1111963.311 1548912.02 1147693.863 1233102.53 1482277.558 1098434.434 1467036.982 1125749.913 920831.3667 1052866.621 0 0 702603.8774 0 633225.0657 958628.3307 1032773.543 1863562.585 1435171.955 1967152.338 756472.7536 1669413.266 1158855.151 1997460.517 1199629.786 788080.3016 1871391.944 2017808.731 1340687.84 1673534.451 1493213.41 1402813.611 798998.8732 1281418.892 688219.7636 1802617.382 1188081.454 1396739.834 1242304.873 1388990.918 1564435.136 2005543.12 1450708.891 1457314.854 1542810.271 1445880.482 874852.7428 1310000.166 1543601.289 1209240.05 1219237.258 576736.7826 1051286.477 867225.9801 841045.8761 1323512.634 1658462.294 884615.3267 768656.6178 1278630.593 931435.4473 1001007.399 1440748.465 1835603.515 1196582.446 1458309.575 1563091.322 1059084.362 1324417.353 1778422.639 1359684.574 1403338.765 1221121.518 773965.9649 1429010.228 1084419.411 1317921.144 1605911.086 1224411.971 1345405.786 1670677.028 618883.2256 1397411.037 1550155.141 1953231.158 466651.3654 1541150.564 543993.6986 1050560.86 1037858.441 1626103.372 948299.5065 1063760.956 1216215.398 614647.0531 1362304.062 509379.9953 665315.7962 1240604.05 1039975.511 1182197.957 2622975.997 559204.1463 888611.6187 1186944.001 980664.0136 1581620.173 1000937.609 781553.8215 968059.6015 1734702.129 1406384.863 1260143.803 1065959.673 1273660.721 1433639.941 1376768.189 1042410.077 1006596.108 1351929.387 1926741.479 2139104.089 1135371.086 649580.0045 1322079.144 1620632.452 1226584.918 1381564.076 767978.7487 1829219.731 1265051.891 1435996.48 887991.2928 299118.3438 951507.88 1011499.139 1189990.914 929956.7289 1420679.603 306290.0506 947663.3319 1101367.822 2627064.287 492401.7043 1097137.997 1483012.864 1425002.666 1862861.107 1251582.698 921544.8045 1276009.675 863460.3324 351988.1497 1356671.544 C00308;C11991;C16696 Canavanine;L-Canavanine;2-Amino-4-(guanidinooxy)butyric acid;L-Olivosyl-oleandolide;Dolichotheline M+2ACN+H;M+2H;M+ACN+Na Multiple InChIKey=FSBIGDSBMBYOPN-VKHMYHEASA-N;NA;NA 259.1517 86.1 4;4;4 259.1671_37.6 0 0 0 0 1208761.452 1165727.239 2241184.112 2904425.297 0 1389199.184 2266088.698 0 0 3595122.74 2963096.871 1542402.139 0 2188259.544 1527031.485 5110782.158 2196417.9 3530430.244 0 0 1245465.38 1058998.536 0 4159359.908 2545475.444 0 2360946.922 1233851.828 2354370.22 2485121.498 7016048.277 0 0 3365072.626 2886221.843 3415468.747 1442140.498 0 2489395.633 1970521.403 1262427.712 1160709.213 0 0 0 0 0 0 2039882.504 1292804.428 2948161.511 2021314.243 3559475.477 1393939.095 0 3622145.913 3899641.5 2439489.852 0 2597167.694 1050848.723 0 2833541.708 1331083.72 3081266.739 2589993.987 2478140.948 0 3494077.576 2827911.086 2186364.216 3173317.819 1616091.299 2088800.028 3474427.036 2752800.419 1617543.841 2294432.555 1864173.108 5453946.369 2815456.214 0 2342063.982 3224805.224 2111978.665 2688463.991 1726380.447 3138850.582 1122090.312 1208761.978 0 0 0 0 0 0 2584674.629 2737936.128 6827146.284 3991282.762 2962262.566 3193776.353 2142473.069 1441775.697 668125.3039 0 4122493.284 2809594.511 2512656.534 1758960.015 2568524.869 1843455.408 2393852.826 1473474.077 1925897.446 3216685.291 2655540.269 1642217.763 2649139.183 2714709.202 1755648.48 3329390.508 1705354.057 1925944.435 2733290.257 2196328.152 2807090.302 2948541.67 5836618.483 2225948.063 5352886.827 1483364.529 2243710.854 1997354.098 1379885.837 1613947.581 1032847.876 732298.6044 0 0 0 0 0 0 3987423.03 2489518.661 4204677.864 1049657.38 2073978.318 1749426.235 2629294.381 2017736.234 7663123.066 0 1579863.302 1930575.062 3100717.614 1869904.717 7224569.859 0 0 2335456.081 1219244.044 3218031.305 3333469.566 2785489.474 1823535.614 1502273.086 1990048.095 1928210.998 0 0 1781252.477 1625104.126 5201909.14 1305030.642 1460515.976 3673658.992 2030727.623 2415541.958 2166911.763 1589472.37 1172083.922 0 0 0 0 C08402;C20044 Cicutoxin;Enanthotoxin;Oenanthotoxin M+H;M+H Multiple NA;NA 259.1671 37.6 3;3 259.1906_24.2 342915.4481 0 927546.5821 0 13311649.2 12467837.91 0 1740893.541 0 0 0 0 0 60251.71613 0 0 0 0 0 0 0 0 0 0 12277695.21 11778169.06 0 0 0 0 0 0 0 0 0 0 0 4374.730508 0 0 0 0 0 0 10708660.98 12104680.84 97035.84485 0 0 0 0 627245.045 12158480.96 14546131.68 2190892.143 1806473.992 3742168.373 0 0 0 0 0 0 0 2203585.849 0 0 0 0 0 0 0 14698707.47 12997447.75 0 0 0 0 2259229.127 0 0 0 0 601323.5583 0 0 0 0 1406664.305 0 0 0 16525740.32 13690604.31 646634.2296 0 597129.5243 0 0 0 12827983.38 13299595.96 2056075.596 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12638684.14 12485564.21 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13122609.66 11757710.67 0 0 0 54330.43902 0 0 11869533.42 11858392.02 1169911.541 1751171.027 0 0 0 0 0 730210.3912 0 0 1433496.378 0 0 0 0 0 0 11955063.87 11109589.64 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12031783.25 13913595.38 0 0 0 0 C14253;C14260 Dibutyl adipate;Di-n-butyl adipate;Diisobutyl adipate M+H;M+H Multiple NA;InChIKey=RDOFJDLLWVCMRU-UHFFFAOYSA-N 259.1906 24.2 3;3 259.2827_24.4 0 0 0 0 0 0 4405207.111 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98074.48998 0 0 0 0 0 0 3229447.73 0 0 0 0 0 0 0 0 2962824.993 0 0 0 132588.6139 0 0 0 0 0 0 0 414027.7669 560436.0125 1227368.537 1111967.145 0 0 0 2577054.728 0 0 596072.3163 1666037.454 0 0 487218.3741 1171380.215 912687.7642 676773.1387 1367225.97 587641.429 510992.048 481206.4364 0 0 0 485547.2857 0 343096.4777 0 4536308.418 0 0 0 0 0 1035145.759 0 0 0 2567974.421 513543.7325 496450.9158 0 0 0 0 0 0 262664.2443 342527.1777 185798.589 0 2236084 0 93338.08053 256056.0458 0 0 0 0 0 481169.1867 0 1116718.449 0 0 0 0 557566.8974 769383.6989 0 0 0 0 0 1021345.109 0 0 0 0 0 1429395.569 3060523.702 831836.5231 603319.6364 760159.0186 0 315004.6895 375586.4106 319105.173 0 0 373514.2129 1124455.703 0 0 360043.3709 257306.2065 0 372077.9898 0 279897.0934 4305052.274 0 0 0 0 560472.451 0 0 1493801.72 274896.3759 0 178863.7435 0 704781.9665 302035.4485 0 0 0 0 4029601.198 0 0 0 2017986.441 0 0 0 0 0 707814.4914 1017158.919 380645.2039 238385.7219 0 0 0 0 - - - - - 259.2827 24.4 4 259.9145_84.5 0 0 0 0 0 0 0 864102.206 0 0 678666.9372 0 0 0 0 0 919877.3263 1143992.958 2029056.654 999058.6555 1056834.23 1404577.251 0 0 1091152.819 0 0 0 0 0 0 0 0 349059.4069 2606719.763 0 0 0 0 0 1996297.032 0 1698024.27 0 0 1080275.324 0 0 0 10894208.98 2580533.148 0 0 0 0 0 0 0 0 0 0 0 0 739974.674 343063.5956 0 0 0 0 0 427077.1817 0 0 0 0 0 0 0 0 0 0 0 537214.8903 0 0 0 390937.4449 0 0 346187.1677 0 462178.1894 0 523852.3962 3159611.983 0 11682520.78 9790498.026 0 0 0 0 0 0 524765.6239 0 0 0 0 0 0 0 0 861091.5223 0 0 0 0 0 0 0 0 0 0 0 847538.8338 0 0 364957.6248 0 0 0 0 0 0 0 0 0 504452.2366 0 0 424427.1168 3776331.155 0 10488930.2 0 0 0 0 0 1105765.158 0 0 0 908809.0517 0 0 0 0 0 762223.9701 0 0 0 0 731514.4402 0 0 0 880647.0323 0 0 0 1095686.679 0 0 1100246.238 0 0 0 0 616330.0278 0 0 1072368.517 519280.5255 604194.7961 0 0 0 0 - - - - - 259.9145 84.5 4 259.9369_154.4 362368.2624 0 944045.3625 2700798.981 0 0 335932.4162 961562.256 0 0 551732.5605 0 0 0 0 0 0 479303.649 0 903917.9147 1435753.042 0 0 0 0 0 0 0 0 0 0 0 0 0 887575.8104 0 0 0 947300.4568 0 679779.5981 0 0 0 0 0 2017677.564 1929201.005 2031632.168 2198426.455 1937748.553 1272175.856 1241168.157 0 1154600.187 916455.4927 1058873.056 1173970.183 1126815.327 0 1450484.506 1330231.886 0 976747.9836 2122999.849 1052655.811 0 633777.0445 720139.2572 1150592.319 1062231.527 1422953.484 1181316.156 1164856.373 1233078.517 1136756.578 0 0 1171299.531 0 734707.9584 0 1359875.285 944760.2059 0 746973.0122 501010.3617 721854.3953 0 709519.6358 1235979.282 762072.9044 0 641611.3772 1900916.439 2136604.008 1994714.067 1969269.393 2124691.252 1366147.982 1115156.463 977156.3449 0 756731.1178 1275467.487 1059616.308 0 276692.1808 0 1249364.041 1047654.689 527328.9855 0 1187878.405 1298920.541 1220368.353 0 522482.9742 0 510891.2431 933797.8455 877149.9224 1262137.281 1041204.406 2319899.342 749006.3795 0 696607.9042 759351.6343 1209041.708 1048279.943 1370650.423 0 0 0 1102675.578 757312.9806 0 589377.2782 0 356888.2381 0 1852134.77 1482697.422 1900146.275 1803125.28 2242592.174 2107988.328 585820.042 1166634.258 1052873.818 299793.6691 1105770.104 0 1046815.565 0 0 0 0 0 963142.0644 0 0 0 0 922541.9421 675657.2592 960232.9687 600100.2096 0 0 0 1232585.932 709298.5092 618337.8971 1374021.043 1161753.783 0 2160277.274 1104945.814 610972.3186 575711.4298 0 1011847.178 895422.559 815589.8496 0 1651524.454 904343.6822 2062683.116 329015.9216 C07461 Chlorothiazide M+H-2H2O Unique InChIKey=JBMKAUGHUNFTOL-UHFFFAOYSA-N 259.9369 154.4 4 259.9457_19.9 0 0 0 0 0 0 27941.45843 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44912.21126 0 0 0 0 138221.1069 0 164779.1134 0 148884.886 158334.7426 158114.3358 155920.3784 0 0 196649.1256 97571.22084 179824.067 0 0 0 120635.0721 103692.0588 0 0 85519.62053 0 191019.6532 0 90718.38972 0 0 0 0 0 0 0 0 0 0 0 0 156187.293 0 151318.1229 0 0 0 0 137794.4479 0 165579.8573 195582.9589 146392.4418 0 0 156739.0384 0 0 0 0 0 0 0 0 0 0 148431.4152 0 0 0 0 0 191745.961 138548.5317 195552.8403 165502.987 0 0 0 0 0 0 98357.22937 0 0 0 0 0 0 0 156038.9227 0 0 177984.5955 0 0 0 0 69017.15248 0 73426.82849 71542.55315 77579.57841 0 833609.7065 0 85463.24465 85024.0554 72105.24154 0 89048.00814 0 0 81778.64051 70383.65257 84274.1087 362017.0972 0 67670.41666 69860.24276 75067.2113 83544.80609 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96291.89038 0 0 0 0 0 - - - - - 259.9457 19.9 4 259.965_67.7 8998635.389 12571323.19 9602379.845 8609151.664 1419222.11 1069058.156 3603347.172 304860.0928 0 2439254.617 1841844.203 3227306.238 1843301.132 0 1106049.22 1642799.561 1412520.995 3893269.096 0 1093420.611 737464.5004 846668.8538 553253.4641 0 1334757.829 1188412.744 982933.0629 745007.7841 0 0 0 0 0 0 4714009.542 0 1984186.25 1115703.131 222725.7349 1346485.727 1297205.004 0 736262.9668 0 1278334.289 1263245.828 7217194.426 7205693.396 10803553.78 9000614.943 5697572.587 7825998.832 3998398.972 0 0 3996922.39 0 0 0 0 4881256.009 0 1054917.995 0 0 0 0 529531.0289 455742.5076 0 0 0 160970.5796 404223.9156 0 0 0 0 0 0 0 0 0 0 0 656444.8397 0 0 0 0 0 1364264.12 619934.8289 525250.506 5126799.193 4996061.082 7528432.426 8486170.699 6091880.506 6548214.025 0 0 0 0 3663032.482 0 0 0 763464.3998 0 1649421.561 0 0 659621.5927 0 0 0 0 0 0 1107736.656 0 7313667.1 0 2624893.36 1313730.808 0 0 390015.6548 5821734.137 4963994.513 174257.5084 0 0 0 0 646289.63 0 1263370.261 0 419975.7798 1095647.418 5412337.257 4939802.375 6968356.618 6842605.785 5299874.775 5068791.925 1087388.863 1942704.111 0 0 0 0 0 0 0 0 0 2094945.158 132546.6509 1059277.896 1379501.75 0 5091388.289 1360221.563 349837.1632 0 0 826203.9649 495305.9706 0 0 1906361.084 1820845.459 0 6392398.044 0 0 499326.5459 123103.7739 10683034.55 0 0 0 1035719.721 0 5114168.491 4975245.66 6972401.247 8017789.056 C18551 Fluoroimide M+H Unique NA 259.965 67.7 3 259.9834_72.3 0 0 4866787.938 4854811.538 1511355.245 1589385.894 0 214204.2318 0 0 1389998.247 0 0 1410511.397 749403.084 705532.3227 627757.0105 0 1247694.43 319724.5122 907276.6244 0 0 0 2813858.246 2837756.347 0 478130.0232 0 0 0 0 0 206154.2814 1131901.266 0 712841.0339 0 616374.4537 0 543357.9581 0 1214936.878 0 2894945.764 2745982.339 5023628.922 4450835.127 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1374652.385 0 0 0 0 0 0 0 0 0 0 0 0 1759078.846 0 0 0 0 0 0 929100.9493 754286.7706 0 0 754260.5327 0 0 919736.6022 0 969451.1914 2073548.287 1456148.237 0 0 0 0 3644606.314 0 0 0 3617471.981 0 0 0 0 0 798299.0473 0 2111499.473 0 3296757.433 698978.9224 0 0 0 0 0 0 0 0 0 0 565071.2779 1766069.898 0 0 574377.9825 0 963220.4868 0 1554006.589 0 0 0 0 0 2368370.153 0 2282745.341 2435923.56 0 0 0 0 1941142.486 1077607.466 0 0 2997128.913 0 0 0 0 0 0 0 0 0 2572623.847 1722221.055 3026235.788 0 0 681721.3674 1390010.843 0 0 2911078.497 718484.3722 0 0 1726458.035 2340235.188 2182722.688 924007.7333 0 3142222.645 1008058.94 0 294793.0111 0 1379828.259 0 1843771.884 2866665.072 3743577.859 1406584.427 0 0 - - - - - 259.9834 72.3 4 259.9889_84.5 2696588.971 0 0 0 1515546.841 1685681.895 452268.4978 3585863.662 1992486.293 1191658.379 1584632.189 0 0 1287220.345 0 2061754.224 2168010.072 1846761.979 2117308.12 2086094.855 1274172.676 0 1866237.541 1368545.62 1390397.065 538788.1197 0 3168045.502 0 0 2302780.504 1111813.193 1419484.313 1161957.599 2432991.054 0 1598195.373 0 3183300.595 619040.5007 1857195.696 774906.8002 1575417.066 0 724780.0045 1531054.291 0 0 0 0 985656.6678 0 2687974.035 1999914.481 1229747.871 897810.012 1497233.765 1971460.461 2569712.427 0 1709281.824 2680092.833 2894101.035 3109143.549 243339.3491 1014529.225 680279.155 1817911.159 880400.6796 844431.1361 1009006.191 3192809.961 1083107.391 690905.1081 1504185.782 1730346.749 0 0 841138.2622 886545.6023 935614.4524 1204100.535 0 2080209.716 908863.7724 0 1144277.923 0 493949.8312 0 990902.1893 1133496.941 3530519.175 1631221.483 0 0 0 0 0 0 1147360.812 0 1556503.822 828654.2509 0 509709.6872 1220043.566 2042381.009 2044188.553 711243.7249 0 199968.3669 1087116.044 1709133.294 0 1770444.012 0 0 4104302.736 0 743314.773 0 2474131.294 2541644.6 647736.7909 2039278.818 327713.8713 1925084.098 2130720.328 0 699601.693 835992.6536 0 1531586.553 0 0 0 1547875.669 2057176.326 1733613.246 924303.2419 3979508.754 0 0 0 0 0 0 0 1174251.078 1200795.995 2198268.704 2356881.123 1374121.478 1593741.606 0 0 0 0 0 1548458.194 1614169.369 1387965.174 0 1183785.615 4076198.992 799950.115 0 983311.0951 0 1320403.226 1009259.458 0 0 0 1737645.035 837007.0448 0 2943592.347 0 1135296.233 0 0 1162055.182 1063771.273 1026605.654 1160034.173 0 0 0 0 C06055;C19120 O-Phospho-4-hydroxy-L-threonine;4-(Phosphonooxy)-threonine;4-(Phosphonooxy)-L-threonine;Dixanthogen;EXD M+2Na-H;M+NH4 Multiple InChIKey=FKHAKIJOKDGEII-GBXIJSLDSA-N;NA 259.9889 84.5 4;4 259.9963_92.1 781265.1601 0 0 0 0 0 0 142339.2678 0 0 0 2187960.014 0 0 0 0 0 252639.7046 0 587551.1293 702820.666 0 0 0 0 0 130321.3654 0 0 0 407014.5958 0 0 1048264.862 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 524161.1325 0 0 373044.8344 227067.1648 394562.1842 290549.7389 443545.9126 333039.1017 0 1138234.614 261619.5269 0 0 689353.9233 431187.9599 280304.0368 0 495287.5578 525357.9613 1054952.097 459067.9531 0 206696.1555 3110444.157 355962.515 0 0 0 0 0 454115.2569 0 0 875707.4104 0 1445663.447 398748.3339 459739.5106 1308060.343 750591.7154 268507.1178 433129.0038 0 0 0 581094.6454 648413.1884 722458.775 1723244.058 1931684.44 176651.7077 0 0 255322.8713 1151812.928 0 0 203274.258 0 418827.7212 383012.7727 487016.9706 377246.2506 359192.3976 583224.0437 0 0 0 0 0 103113.9367 579006.638 417693.934 478254.6731 360761.7855 774153.8164 0 277093.9437 1191057.209 3314024.411 137007.8112 944869.9618 0 855722.384 1297595.811 0 1153651.187 0 0 0 0 0 372391.0012 0 703626.121 506286.8787 895071.9911 508527.5341 168846.332 0 156121.1409 0 0 0 296696.4725 0 284203.2849 412731.3951 1602811.16 909429.1442 210229.7228 318629.2782 0 0 0 1278503.705 301821.1149 131191.4134 218018.436 149251.4211 0 1625564.638 2155049.923 349232.0854 0 568777.3522 252477.6242 0 763801.5134 0 388729.8619 261193.0884 0 0 408059.0331 199033.4814 0 808176.4138 1569490.16 775948.4999 1841460.631 - - - - - 259.9963 92.1 4 260.027_99.7 0 812616.6168 0 291387.7247 0 0 0 271422.9439 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382024.9463 228948.954 512741.105 466621.6694 0 0 0 0 0 51439.16596 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 691947.9865 182984.3197 0 0 807350.0945 0 663633.3171 583205.2936 419187.3382 0 0 0 0 0 258387.9393 0 0 323974.7938 0 0 391259.9588 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375039.143 0 0 330544.2734 0 1175565.454 0 0 0 0 0 449042.4374 0 0 0 0 0 417619.8185 0 661390.2165 471756.1396 407531.674 389877.2429 0 0 0 0 0 0 0 761343.7198 0 0 0 0 0 0 0 0 0 0 0 0 0 380270.1181 0 0 0 200164.3721 0 0 0 0 0 709996.4645 108993.744 440396.5904 0 0 407444.1629 0 0 0 0 524383.0013 0 C10736 Robustine;Furo(23-b)quinolin-8-ol 4-methoxy- M+2Na-H Unique NA 260.027 99.7 4 260.0312_76.8 0 0 0 0 0 0 0 0 0 0 719986.313 0 0 0 0 0 0 309437.4824 473518.046 539762.1338 0 949142.3585 0 0 1226976.93 674878.3887 0 0 0 0 0 609842.804 0 380921.7965 0 0 0 0 644725.9864 0 608022.939 0 0 0 1030689.061 809137.9732 0 0 0 0 0 0 313341.0916 0 1543654.018 0 355261.578 441382.2819 0 0 0 0 415483.5282 445179.9063 943367.4302 0 390895.8369 467334.9545 760617.1128 515090.4166 532749.9567 600566.8155 816053.7196 351546.788 656159.3958 902328.6962 0 0 0 0 816559.7406 678251.3403 666726.3064 688811.4472 0 0 771000.1548 1496779.627 0 970379.2602 770900.4814 761594.1161 0 1225994.06 0 0 0 0 0 0 762493.209 0 0 0 0 0 0 575797.1063 0 872662.8159 783064.1546 606394.5447 1558510.824 828666.9139 1180798.797 0 0 0 414767.192 780282.3545 0 476033.6046 1109638.166 630517.6506 1001230.973 1136274.812 0 1182209.943 1288450.14 0 1638811.848 804737.4947 0 614280.3607 0 0 633720.5673 0 0 0 748374.6627 966092.0199 0 0 0 0 0 0 341885.6036 458066.1186 552676.2294 0 0 0 625286.0157 621053.5614 0 0 0 292807.0917 639925.5141 1254504.958 0 0 0 711207.3763 0 295845.9547 1735865.134 835471.1726 887298.9271 2282810.239 0 515649.0894 374533.0506 1556059.586 607542.1531 561621.7107 1573223.376 338948.0452 499510.0041 483436.975 0 897241.3575 858841.0533 615962.6541 628694.5714 0 0 0 345755.7201 C10736;C19516 Robustine;Furo(23-b)quinolin-8-ol 4-methoxy-;Pyrido34-cpsoralen M+2Na-H;M+Na Multiple NA;NA 260.0312 76.8 4;4 260.0531_51.5 2021335.112 1823197.787 513222.3349 612909.6865 10695656.15 7125224.579 5266146.602 4711348.122 27028310.47 6458679.435 8650498.609 18704139.89 22095862.72 10018032.16 9192621.563 11288567.19 10495027.53 6474330.269 8331085.352 6064773.775 9389860.018 7277133.505 10728017.18 9104833.177 9614401.39 10621311.65 10797136.72 11567438.38 7000090.024 10074574.87 12679418.47 10302424.68 15928437.14 11971084.14 6855928.604 24203942.31 29930969.28 11160797.53 6605610.286 12980983 6938909.158 14767369.43 6619787.182 9514874.385 12346970.82 10190944.98 579510.0899 1382003.522 3474414.748 2255376.196 1461653.148 1574550.777 6985199.02 6553939.941 7531241.076 5823976.812 5838367.467 10045693.19 7791873.839 25468893.96 7142528.045 7856977.488 10143908.55 5292552.623 7146677.909 5958514.151 6182671.171 13310209.41 15402990.91 13247795.03 6652540.26 9342682.466 6111678.117 5849354.655 18316895.77 9317805.718 7686125.408 8445430.278 9982460.419 27831951.68 11539908.83 10983964.99 13645535.73 23764286.41 5886128.522 30629917.61 11967567.98 9983680.775 8387831.116 14906516.38 8071589.099 13251157.97 9447386.738 6297889.033 2342894.534 1459182.044 2383030.623 2724288.467 2681768.248 2685257.093 6056195.865 6353321.79 11387578.63 9755141.802 20732554.69 5911486.011 12836153.22 5607576.016 6797959.858 28934107.84 10535067.72 4901577.277 12188975.28 6945252.646 10480935.17 6500016.867 7156713.463 8958489.163 7716492.905 8089711.062 5829464.153 5687870.608 7339271.523 11989792.51 18606697.85 10520313.04 7419407.113 9143621.272 22050917.68 16087144.42 9781130.141 13942334.83 22713105.81 11025179.94 29713509.87 6984687.499 7359586.66 8687041.233 7293078.03 7624117.867 9210195.464 8813028.417 2165554.024 2035559.631 2749016.435 73875.98111 0 0 4997492.006 4998462.592 8448537.509 5938677.587 7079490.63 17845658.26 14202685.07 10110474.69 7414478.587 10229955.53 12373316.57 16188901.75 15310454 13783956.66 8851175.285 4173938.055 9387336.069 16625023.17 3581542.773 4730185.423 4453942.053 11427311.42 12796724.8 10426352.06 8976164.527 14165131.99 13501608.46 25654761.01 10896025.65 16713355.99 10365163.65 14165898.36 16996994.39 18780949.99 9900345.689 11528608.98 18927100.54 9271821.877 8878182.648 0 0 692865.6878 2916766.459 C00352;C01283;C03783;C06156;C06377;C12213;C12214 D-Glucosamine 6-phosphate;D-Glucosamine phosphate;1-Amino-1-deoxy-scyllo-inositol 4-phosphate;scyllo-Inosamine 4-phosphate;D-Galactosamine 1-phosphate;alpha-D-Glucosamine 1-phosphate;D-Glucosamine 1-phosphate;D-Galactosamine 6-phosphate;Kanosamine 6-phosphate;D-Kanosamine 6-phosphate;Aminofructose 6-phosphate;Amino-D-fructose 6-phosphate M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=XHMJOUIAFHJHBW-UKFBFLRUSA-N;NA;NA;NA;NA;NA;InChIKey=KYORZMSTOXVELJ-UNBBNXPENA-N 260.0531 51.5 2;2;2;2;2;2;2 260.0532_235.4 217926.1 1070626.563 256934.7559 470237.9667 151213.0754 254282.0346 0 0 0 421783.0202 290147.8305 926613.1059 417814.1324 596414.0821 240881.2721 193118.698 318064.3182 569430.9174 423367.1155 201010.5488 665016.6121 234240.3047 431635.6317 779789.3831 673778.9739 196398.7144 333418.4277 844240.9738 460453.3156 376394.9415 432788.0754 408499.8497 476336.2805 446596.3945 385431.6163 1206563.852 1251778.117 544669.0282 48278.38938 395514.0575 456857.5922 771232.5501 576176.7086 409548.4994 246458.7621 353741.4725 148130.1442 0 959521.5944 935340.7935 0 421598.1281 0 0 398591.5196 283811.4078 192624.6235 223686.6151 219002.9708 600514.3001 446234.0061 197484.3845 517883.4545 164775.1834 146851.1981 63924.71887 140119.3438 594682.4858 280601.3832 601840.3556 130872.3301 443887.6358 48532.56978 144200.6031 1538613.684 298724.9843 338452.0715 161692.0032 330734.2667 1193287.399 287075.0003 675981.2116 713581.2533 1453376.21 66511.13357 919420.0415 375838.8527 328278.7393 378384.3335 824575.234 255074.8143 1210617.59 250830.3248 361668.1504 409743.2221 0 956901.3244 434678.2808 196184.8342 49346.548 102000.1577 85761.72531 447065.8976 316613.8726 800766.0435 141316.3185 304659.0027 284261.4621 237496.3689 2192940.598 543066.2158 138107.6741 968855.9927 293345.0405 430374.5024 202601.4914 277275.9164 543465.796 302454.8364 505913.4735 77379.38639 85538.08677 212037.9007 407782.9034 1120106.718 380641.7763 275718.0276 393710.4166 1637605.985 350137.2267 741085.1929 574059.1061 899061.1838 214077.8127 751574.0931 278944.0451 483837.0645 249447.1324 231227.5405 307804.1566 266994.861 213492.8147 189419.1366 106489.038 437628.5407 406415.5495 142741.6127 169313.9882 67207.99475 83573.82924 489734.4927 162082.5615 412022.912 229450.6023 516948.574 685416.1459 304439.914 260827.0398 200209.3308 562305.2942 632289.8418 958737.56 468587.7163 244033.2375 275525.5214 542320.9178 189115.3714 134970.553 71987.21491 660831.8532 676659.5304 302605.3094 130076.4702 605641.4651 569596.7347 2608133.234 536533.7596 353029.2671 931081.9831 831308.1684 650797.4831 755388.3956 241146.6682 541641.3344 685830.586 258386.8852 241500.8485 136998.727 189473.9789 409498.1477 261750.3681 C04045;C08272 3-(34-Dihydroxyphenyl)pyruvate;34-Dihydroxyphenylpyruvate;Kinetin;6-Furfuryladenine M+ACN+Na;M+2Na-H Multiple NA;InChIKey=QANMHLXAZMSUEX-UHFFFAOYSA-N 260.0532 235.4 4;4 260.0613_95.5 0 0 0 0 0 0 175484.7632 0 0 888876.8567 0 0 0 0 0 0 0 0 487460.06 371250.2128 0 0 0 0 0 0 0 0 0 946025.4914 0 0 0 480488.9767 0 0 0 0 0 0 0 0 0 0 916376.0588 0 0 0 0 0 0 0 307099.9625 558330.1481 388269.202 353755.2256 0 300603.7824 0 0 0 0 643921.4279 0 649128.5173 434302.0621 401448.3637 0 0 0 664966.3784 0 575231.1132 0 0 862536.2479 0 0 0 0 438403.6414 0 651481.2488 674686.4932 689485.6741 0 809441.9723 479945.2158 0 1036199.563 619401.327 649689.7267 0 0 0 0 0 0 0 0 391908.8593 357384.678 0 0 743646.5095 564071.6076 0 419554.5022 393506.7168 0 579769.0866 465869.7699 1106998.184 498595.6845 0 0 0 859944.0132 0 569301.4857 277585.1905 281441.7144 507725.4182 0 382032.9607 973435.9743 0 851734.7052 992792.9299 0 1110607.044 462148.4709 0 0 0 602818.2043 404652.1231 0 759660.0113 1033483.665 1132267.305 898128.4182 0 0 0 0 0 0 216280.7188 209053.8499 661480.7086 0 440165.473 0 501275.4708 761243.8724 530115.1765 0 0 374224.2694 915091.7802 993970.372 800714.8377 925667.5206 0 766264.5731 0 261420.6291 196148.9131 771284.2313 620253.2019 777081.6783 0 636909.98 1066039.14 1110079.094 888220.527 488002.2311 1096169.991 644000.2666 664265.6571 539145.7651 0 755567.8897 698423.5991 907187.9952 609860.7006 0 0 0 0 C10020;C16192 Apigenin 7-(6-malonylglucoside);Apigenin 7-O-(6-malonyl-beta-D-glucoside);Malonylgenistin M+2H;M+2H Multiple NA;InChIKey=FRAUJUKWSKMNJY-UHFFFAOYNA-N 260.0613 95.5 4;4 260.074_105.4 0 0 0 0 0 281789.7212 0 0 1958353.167 246412.8204 407322.1229 0 687340.427 321421.0403 217808.4579 414669.3489 219070.2987 0 132092.0168 70541.37279 0 0 0 309816.3065 239619.1483 0 526545.1968 325232.7636 386292.3896 220155.0369 295490.6434 702953.761 0 925408.5168 479240.1304 1143993.833 281690.3559 0 103141.2351 415617.398 0 0 0 374243.6015 152953.2987 0 80732.86956 469802.2777 0 0 1384432.405 0 0 0 158030.5602 0 63750.72254 114699.3098 0 0 0 125497.4725 487432.5491 533220.1279 123602.8369 99842.63476 0 0 1119685.103 0 0 0 0 0 626530.1004 1123457.132 0 330436.428 0 0 334487.6456 0 396462.1895 447923.7276 0 0 369437.9355 414462.8853 0 0 0 289687.5056 0 0 0 0 299810.5759 245678.473 0 156794.1654 0 0 0 354622.6242 0 0 0 0 0 1064872.389 0 115431.2741 0 0 314446.81 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268966.697 195704.256 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204127.0525 779625.204 C00257;C00514;C00770;C00800;C00817;C00880;C03215;C06721;C15930;C16356;C16360 D-Gluconic acid;D-Gluconate;D-gluco-Hexonic acid;D-Mannonate;L-Idonate;L-Gulonate;L-Gulonic acid;Gulonate;Gulonic acid;D-Altronate;D-Galactonate;D-Galactonic acid;2-Carboxy-D-arabinitol;cis-12-Dihydroxy-12-dihydrodibenzothiophene;L-Galactonate;L-Galactonic acid;17-Dimethyluric acid;37-Dimethyluric acid M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+H;M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple InChIKey=RGHNJXZEOKUKBD-SQOUGZDYSA-N;NA;NA;InChIKey=RGHNJXZEOKUKBD-KKQCNMDGSA-N;NA;InChIKey=RGHNJXZEOKUKBD-MGCNEYSASA-N;NA;NA;NA;NA;NA 260.074 105.4 4;4;4;4;4;4;4;4;4;4;4 260.1142_113.3 277500.7473 9854611.339 8731325.033 8811159.008 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 505321.7913 0 0 0 0 0 0 0 0 0 9491471.39 9314753.077 11105384.17 9318114.203 7601022.895 7232708.051 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4654094.153 5436284.511 6055908.229 7850248.147 7454974.08 7388540.92 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3185935.137 3049886.082 4474854.735 5073880.652 5090085.335 5059379.934 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5410249.799 5413780.537 6363946.02 459814.2443 C19031 Fluenetil M_[+2] Unique NA 260.1142 113.3 2 260.1716_77.5 0 0 0 0 2015981.185 2193287.963 111307.6807 0 838462.3519 906119.5271 332217.5107 0 0 599432.2602 0 594963.5554 681049.6702 0 0 166738.9655 364241.5204 407060.2553 322044.1402 201974.4741 2654632.556 2610846.548 1568576.331 727482.8096 808003.7261 700270.9244 0 1546058.348 0 0 698570.5721 0 1574001.687 0 327105.7063 554551.5076 395641.801 1575612.435 391103.4875 590325.3902 2602294.048 4881092.796 0 0 0 0 0 0 470848.8333 588427.766 1705841.287 457359.6999 0 0 604386.5165 2263713.561 0 1125077.976 0 0 0 0 0 0 0 0 0 0 399388.7943 377775.7635 676783.7598 711137.4346 0 0 0 0 0 284861.7477 257596.6262 0 0 0 0 358124.3324 324616.6895 0 0 0 1194701.827 1280834.249 0 0 0 0 0 0 103153.7327 124251.9445 1137806.032 0 0 640429.464 0 0 660477.4832 0 0 0 0 0 924643.4389 0 0 0 0 0 0 0 0 0 555934.6847 0 0 0 1034551.656 0 0 0 709794.3057 0 0 0 0 0 878065.9707 965866.8471 1649709.972 1753648.75 0 0 0 0 0 0 160584.0377 229321.3163 882325.5683 0 0 0 0 0 0 0 0 0 1339152.567 0 5405337.402 1974763.883 0 0 807979.4507 0 0 1005813.76 308458.3482 0 0 0 579114.4706 742997.5857 282843.7519 520309.984 0 570400.6135 0 0 0 0 0 646859.509 1193391.882 0 0 0 0 C08798;C08803 Cucurbitacin F;Cucurbitacin O M+2H;M+2H Multiple NA;NA 260.1716 77.5 4;4 260.1857_18 14234913.14 17336875.03 13415677.81 15467236.82 228574.6196 0 0 0 6161015.029 0 0 0 0 0 0 0 0 0 336315.8068 0 0 0 0 0 0 0 0 0 0 0 0 0 4123688.472 593361.3766 2388572.361 0 0 0 0 0 0 0 0 0 0 0 12064217.72 11742744.6 15825262.91 18250058.94 18100804.44 17367420.49 365960.3376 744120.1045 413957.7194 378730.2868 3072345.236 383492.6443 387444.0913 405116.924 367583.3528 357536.7411 380970.3425 3187244.524 509650.7305 442356.7044 774098.3148 426904.4209 0 409712.4816 434125.3857 392893.5531 386067.096 394965.2164 412833.5116 4606386.05 1463143.329 402923.8431 376299.5458 394911.4742 392969.1903 372265.6941 493486.661 392667.4377 396120.0772 2400887.863 307167.1375 431478.0835 364407.3862 384458.412 411003.0912 414317.9914 396473.1835 777543.3906 12998540.91 18509889.07 17089179.07 14144392.18 20182226.85 15724172.36 87389.81123 0 0 5902446.594 2416810.796 0 0 0 0 2929036.708 2694706.553 0 0 0 0 0 0 0 0 0 0 3149.870566 0 4395094.238 0 0 0 3417642.081 2476418.588 17785766 0 2599747.48 0 0 84766.75467 0 0 0 0 642166.5186 0 631582.3502 14367591.92 15220018.92 12652377.45 9517503.306 17270848.89 14229942.53 427687.6613 306684.3016 270132.8155 299159.4943 3235945.513 271513.8186 276300.0693 277486.9816 266545.743 283674.7989 272145.1549 283796.0155 908083.002 283807.5599 263648.8112 427401.215 297808.4346 1025682.557 282811.4916 281061.4274 453275.5415 431918.3361 273852.649 295967.8187 1189829.636 310504.0666 274089.31 249595.8062 0 253972.7706 283204.0024 612205.9789 761737.4421 267165.5349 304298.9326 2848282.653 239182.9059 264272.9323 593274.548 14467965.34 14817439.57 10795108.65 25504881.32 - - - - - 260.1857 18 4 260.1966_63.6 0 0 0 0 8295299.382 7117233.836 533558.1844 964426.699 5968567.161 2307513.608 2978433.927 3710999.579 6185472.149 2089450.423 1001473.534 2500153.614 2422080.662 1334993.334 0 751219.3821 1515675.339 1166521.401 1911444.005 2378747.263 6873210.755 6871043.588 22788423.45 1723491.451 1163582.701 2979928.677 1456812.164 1836679.437 2562100.16 3944530.971 1517059.378 2922612.157 3369759.203 894436.0002 593190.5459 3627563.306 1258230.429 1880347.457 1392275.067 1197105.25 3132354.547 3086228.223 0 0 0 0 0 0 2678145.947 2366047.751 853226.3167 325443.1009 4679304.987 671201.3882 6986594.444 4581807.718 689638.8733 1049376.062 2838073.39 1148057.248 400515.7612 793101.8154 3082571.162 1395901.854 18328627.16 1992435.96 537392.0029 4800884.612 3700074.938 2660695.629 4708823.611 11644970.62 2888764.49 760550.5754 1127347.012 1814034.157 985133.2714 1163830.592 1516299.406 2966881.356 1544226.92 4099978.357 2524017.189 8271374.409 1744172.835 4077957.781 1118158.559 2398860.795 2790282.161 2264039.221 0 0 0 0 0 0 1767785.103 1933679.317 1790692.071 7747481.032 3520837.997 1223619.648 3668995.515 1438126.112 1524874.069 15483681.79 8000568.689 930784.9861 2890855.632 904119.4407 1641600.921 961523.7663 1583843.154 1756487.137 2754108.033 1376968.64 2217392.249 2267933.818 628790.9755 1096163.259 2887394.65 3987937.766 1246723.892 3183216.109 4220946.5 3270423.255 2342240.491 1736574.723 4038595.166 3948090.959 21014087.82 1207492.699 1280575.385 1335627.401 1512219.221 1854447.996 2057142.234 1769655.729 0 0 0 0 0 0 2095328.989 2081898.775 829046.1556 1547168.478 0 0 2646414.905 1989483.379 620682.4718 6441050.096 1386944.477 2602155.235 2005981.064 4270220.377 8389597.1 18457718.76 0 6393604.956 906717.2992 2649380.938 2177168.933 1512718.04 2408070.016 2066866.769 1220523.169 3574833.931 2822915.343 8138155.035 4927202.105 967608.1801 3759587.351 2897025.28 2863854.464 1660865.459 3007705.249 4845295.916 5285779.494 2625661.991 1999560.956 0 0 0 0 C04103 13-beta-D-Glucosyloxydocosanoate M+2H Unique NA 260.1966 63.6 4 260.6748_168.1 0 0 0 0 0 0 0 1115252.13 0 0 0 0 0 1336431.598 0 0 0 0 302324.206 1557782.421 0 0 0 0 0 0 0 0 897223.542 0 577611.2069 1895344.984 0 1357348.199 0 0 0 0 0 0 0 0 0 0 302552.1918 0 0 0 0 0 0 444897.9218 975577.3144 0 0 1298649.333 584592.5001 0 0 0 0 0 851584.5879 990316.6027 1671217.797 1730647.508 668694.7653 0 0 0 1055388.541 0 1354663.147 1234273.835 788943.2098 1132510.43 0 690406.165 290876.7399 0 0 2067514.985 0 419821.1312 0 0 0 1667822.469 141720.1678 0 607799.0781 0 0 0 0 0 769222.8711 0 1531124.482 0 268844.611 1221514.5 0 0 0 0 0 0 0 0 0 0 0 0 1373250.959 338414.5493 346297.7382 0 0 0 852594.7174 1272699.312 0 332601.3514 0 1032121.782 0 0 0 0 0 0 0 1011043.942 1412605.618 0 0 0 0 0 0 0 0 0 0 0 0 0 232025.7309 1486859.213 0 2065800.443 739195.4552 1621790.955 0 0 0 0 345033.0357 258705.1178 0 0 0 0 0 461064.2372 0 852931.2383 1035707.488 0 0 0 373252.8373 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 589585.6722 0 - - - - - 260.6748 168.1 4 260.76_51.1 7602891.676 99748067.04 63399824.26 63166123.87 6885107.315 13177697.5 14298949.73 7477238.708 6641021.753 8645894.522 17505772.56 7844227.162 13979759.2 16883485.07 12349128.62 9435773.799 14436547.53 6280535.532 15072833.3 6208760.164 13133973.97 18089726.06 888797.6865 6580618.408 766460.6627 11889286.79 10272388.23 6817728.349 22088855.11 7066553.373 17909061.29 19597842.26 5872585.941 18534525.67 7916109.569 1040423.759 10149505.49 14861453.5 17589527.92 14050598.54 751033.7294 15813182.11 17455468.2 916902.15 11733293.42 6005571.696 68031911.04 65207381.55 91153167.16 90876952.13 73774041.3 83840714.63 8187779.283 7860392.044 17973886.42 15017760.85 19637921.78 19293507.39 18082849.18 0 13977614.38 0 0 17671208.91 17231548.36 11355198.37 12494535 17995575.57 17847041.49 15885736.95 14326358.84 18644172.09 6361896.303 6247653.197 15533644.18 0 19466409.41 8830184.838 10221864.7 0 15728380.33 18106067.93 0 20429912.41 16212508.16 0 17391501.72 18013073.35 14953826.42 17816134.5 15261422.13 18284417.51 0 0 73290853.47 70483567.48 79060924.72 43854125.53 85923198.45 87852280.97 9045556.252 8650030.115 22472085.54 16471733.78 0 18817821.47 0 22534891.58 15300699.23 0 0 15271224.15 23051543.1 11831968.82 18788998.02 22167402.44 19569535.71 0 25690328.35 23755753.44 7529803.286 7408592.038 0 17018967.57 0 28910486.79 19564878.49 24705823.24 0 30781450.53 0 0 0 8872703.055 14339806.65 23904513.02 21400309.91 22657524.36 0 26187261.3 14946994.9 18374945.17 77909711.61 72618512.89 54968277.47 39388460.05 75221562.94 78375371.7 9298600.496 9839500.188 22970232.04 10408551.06 18628354.78 15488038.77 1786275.218 7690874.479 8781504.468 10838829.86 12501672.97 20065574.49 18033413.25 2348329.223 7791717.409 9466185.437 2544146.56 14742844.37 12899626.18 9009946.055 8734445.855 26146989.21 10823612.07 2143837.112 9945282.407 8824142.236 10529190.37 7030860.963 2319709.485 6915352.374 3368797.004 8463074.875 8220341.966 14162516.92 2497258.275 8559598.432 11447505.89 1768072.968 7009334.02 81603171.32 78656896.69 68107424.09 22562899.94 - - - - - 260.76 51.1 4 260.8123_51.1 30556252.26 0 0 0 20309690.46 20693654.84 0 23903629.76 18943317.54 27213647.99 0 21124724.4 10376392.37 0 9633037.792 29178852.47 11259386.11 17407507.52 0 15791208.4 0 14315699.55 13053817.02 20358806.83 19661221.85 19278852.83 0 21153733.47 0 21563746.9 20597693.84 0 17484864.92 0 16366309.36 15227428.5 0 11488167.29 0 11408358.62 23815490.3 0 15386989.83 24516841.68 19328149.62 19895170.91 0 0 0 0 0 0 0 0 0 0 19764967.78 0 0 15437124.33 0 17403745.32 25233652.32 0 0 0 0 0 0 0 0 0 0 0 0 20752643.01 0 0 0 17099647.91 0 0 12899518.32 20193849.09 0 0 0 0 0 18905575.28 0 0 16687972.35 16720773.55 0 0 0 0 0 0 0 0 19414636.76 10377641.35 16813943.55 0 14665183.27 0 0 7860346.134 30912988.83 9990762.64 26985880.75 16775489.55 0 0 0 23823454.08 0 0 0 0 9512694.973 0 29904266.6 0 0 0 25467927.28 0 23220551.96 16173156.47 24277927.72 0 0 0 0 0 26345281.37 21476466.7 13506355.38 14509684.7 0 0 0 0 0 0 0 0 0 0 0 0 17203923.46 18845553.91 17255245.55 16259656.56 0 0 24678714.6 32038675.99 17031670.45 15325922.38 17527285.65 15425497.06 0 0 0 0 25096913.18 15134362.18 0 19308922.61 29256247.45 10356692.46 24790551.33 11833922.02 10246192.39 15496171.75 18478726.6 16904604.05 20309621.48 20909158.87 27945534.3 13801020.73 12858675.85 0 0 0 32291396.46 - - - - - 260.8123 51.1 4 260.8149_56.7 26007098.72 19006236.48 19615227.98 20524052.53 41960479.89 42818329.68 32838339.82 37024675.73 38523766.25 45643340.13 43200274.32 40470992.86 39040135.11 44055337.67 40062250.19 49289795.85 43443651.03 35479259.83 43014826 38909733.08 40362932.9 50326737.45 28201966.98 41029935.35 41370637.77 43207958.02 35359552.64 40150790.03 48806529.47 47264991.67 44618620.61 41408312.34 41012748.34 45174867.5 43111753.74 37749970.56 39377268.07 42178145.71 34633995.8 38807078.74 42227091.78 47141477.68 53794913.54 49703309.13 43426888.46 43451507.39 19438160.64 19244129.19 15683104.4 16928623.54 20525217.58 18162308.53 30316863.33 31264683.63 44129510.19 41777447.57 41024375.2 39942078.95 41658331.66 42934734.28 38883478.57 40903713.21 48799924.04 38768216.02 41595786.31 36391083.6 38441367.95 39324440.81 41265417.16 41141524.69 39563977.58 42104845.67 27372567.76 27746057.33 40862478.95 48713424.54 43245010.04 39033226.54 45291855.9 45413895.71 48429800.11 47594893.03 45831898.31 46672816.43 43121324.03 44122585.68 42419969.29 42496089.81 42777969.87 47937593.54 41681361.03 39871290.48 39708264.95 41072801.19 18366127.74 17710158.62 15684127.58 16899868.75 20652966.3 20499337.2 28108881.19 26437722.53 44323370.69 39640573.31 40137476.87 40765511.15 41302533.54 47459242.63 48214639.72 37045284.42 43676635.9 38069397.39 51698999.37 44403676.18 40181983.34 43133949.24 40846462.19 42712189.9 40782079.12 42299591.11 27923568.38 27559454.69 42098768.01 40868819.4 40806639.44 41755636.77 40430391.22 43967943.11 53939187.75 45779688.44 48971114.8 40561068.52 44001087.99 40484197.33 49355742.37 40251273.93 40543100.33 39756281.18 45423839.79 41558240.05 34908959.27 36053303.76 19973637.51 19633291.58 18096630.48 19972785.28 24057272.3 23320156.47 29563010.13 30425596.59 43737591.36 36763936.47 33624958.31 35891770.71 41560690.3 41395937.43 45439758.64 41958735.04 38871083.79 39460340.88 47300643.76 49328023.27 42033585.78 42150875.59 44320072.14 39417262.07 40376795.43 29676366.6 29550284.16 48398760.87 45764155.96 43137320.31 35236747.46 40530292.53 46597118.82 55741400.49 42474339.95 36973501.73 40800206.44 40864332.63 41045856.82 41232361.23 42857380.91 44189371.88 48042022.31 39115272.85 37084729.54 22767331.98 23367596.06 18819365.41 36268391.4 - - - - - 260.8149 56.7 4 260.9241_292.5 0 0 0 0 0 0 516124.5586 399485.7084 253015.9356 229403.7615 345114.3065 308238.8291 410374.576 703262.5087 1020514.637 399936.6549 1506319.953 699581.2733 526112.9872 593720.7955 353025.3765 365635.2799 580750.4499 488423.9403 292152.6879 272118.1601 474545.8861 734052.8739 1079363.761 1242668.183 744463.6559 605929.3056 0 441630.4265 430018.736 388407.5934 303438.8296 336025.8324 454308.0567 381667.1427 346574.9758 0 671695.0423 886844.0151 320264.271 240967.9585 0 0 0 0 0 0 365219.4707 459936.7911 614055.7498 1114615.978 880402.5276 852209.7038 743574.4127 551325.1694 653231.4712 541947.3379 371979.7098 0 546377.5741 587725.5394 582763.9043 392326.55 384022.8387 375745.3954 490015.779 374940.145 472738.975 536974.8333 393223.2856 369161.937 737371.9915 736499.1084 1108746.436 1091594.027 1533578.701 1168713.893 877263.0472 496845.1603 349101.7805 293847.9219 368111.0656 0 481591.8991 361185.972 341855.1303 314467.5569 193862.3552 351107.8112 323074.709 185124.165 105024.3896 146595.4909 0 0 447526.8998 429451.6672 0 336234.6705 314633.078 300598.7138 304068.553 211101.1693 324947.9901 696372.151 686645.2487 1231725.837 753556.0904 872532.4706 1362902.932 1459792.563 743723.9091 373246.2884 368414.1298 296499.8693 511591.0858 570791.8207 359370.3278 387362.4015 310439.8705 340221.6865 304189.5995 500924.4354 589269.0054 979165.4996 929476.7427 607682.6347 837690.2299 399206.7693 253370.9132 299364.4757 303956.2393 479365.0515 0 333556.3641 267481.6896 478778.9825 317011.8003 445345.3936 494619.3417 402760.0494 0 0 349152.7593 445302.541 0 527303.9508 533419.4964 407057.9097 415876.6796 368565.2609 731414.8621 762731.0941 1021908.826 341547.999 0 0 0 0 0 0 0 517245.3709 571111.2207 546690.0972 823020.9855 1144317.946 1329227.475 360774.0714 231761.6936 0 0 420313.807 0 209269.7801 0 0 409387.1658 628387.7272 718553.74 674272.6291 394419.5594 0 0 0 0 C18586 Calcium formate;Formic acid calcium salt 2M+H Unique NA 260.9241 292.5 4 260.9275_18.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322350.4109 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100698.7875 0 0 108278.6488 0 0 0 0 0 0 0 0 0 88999.56124 0 0 0 0 0 0 0 0 96526.80898 99189.27628 0 104221.4089 0 0 139810.2563 135327.9936 0 162186.5852 137768.3944 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156805.6007 0 0 0 0 0 0 0 0 0 0 0 0 135841.8866 0 0 0 0 0 0 0 0 125123.8846 0 142953.1824 77480.77524 155568.459 0 158602.2231 166510.0258 148764.5223 0 217411.8373 168291.5468 222297.8257 0 0 0 0 0 117535.125 0 0 89028.79604 0 0 0 188784.5163 147963.8834 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90752.55959 0 0 0 119140.8839 - - - - - 260.9275 18.1 4 260.9356_168.5 0 185025.1972 131124.6435 469504.972 1622599.592 2217370.106 3038878.352 4244216.205 3210810.344 5199124.621 4632230.282 5805036.461 2207062.491 2324732.763 3896086.931 3238363.742 4412559.777 2168408.176 3807419.518 2610697.105 4605496.957 4978630.002 3122581.38 4621352.884 4219872.129 3515972.026 3975411.522 2383492.13 7247968.23 3710688.262 4231334.464 3835096.42 4834349.15 4021412.399 7277823.743 3151091.741 3328116.925 4171124.121 4681341.225 5316299.112 3632301.187 4943248.908 4152464.488 3072848.122 3196461.715 5071983.981 525422.4966 681074.2553 867463.4782 744380.7115 363801.2393 411386.3987 3085928.392 3144526.496 4377243.075 3375530.586 1401544.27 3243437.038 3744033.48 5148489.323 2901409.639 4646356.13 3072375.968 3327617.656 3386361.403 2629246.325 2468433.796 3826451.38 3440612.292 4514974.026 3586580.149 6227078.227 2308256.798 2309853.278 4892741.563 5890729.718 4666030.257 4363544.714 4604332.758 2635632.538 3456418.207 2839882.204 2869276.733 3104515.642 3596336.741 7846322.385 8030420.981 1611041.193 2273531.157 3663770.21 1732620.806 7409031.103 1917055.116 3192587.128 449264.9847 433640.3144 669912.5513 594455.6192 417463.579 485926.074 2893189.255 2027914.667 7315487.081 4000117.028 4812622.655 5008980.125 5077725.569 4870769.375 3578291.809 2477942.718 4021564.277 4225425.157 3919535.174 2498613.232 5241862.677 2584884.23 5070155.545 4965853.738 895036.0282 2258144.945 2580832.765 1923891.253 3488387.25 2992679.83 3380419.518 3459649.941 6097830.585 4167295.405 5650802.956 3664671.839 1912054.528 2041102.194 2550631.223 4989094.83 3911827.524 1747770.054 4414659.099 3664107.826 4994821.679 4201177.326 3736085.895 2451298.069 538330.2332 598965.5209 439926.5218 834803.2962 721140.5918 725247.6648 2259507.153 2348109.01 4164170.085 2223384.63 3706212.042 3663656.542 3054189.102 6258494.133 3766196.566 3699297.493 2243879.016 3808473.536 5076903.73 3063074.306 5430661.05 3662459.853 4223331.346 3783965.125 1496707.243 1557868.738 3449951.641 3439943.077 5352838.334 4624845.328 2681853.207 2500954.361 2771382.776 4818781.436 4679075.637 4198805.065 9864279.409 2453063.672 4856471.61 2145178.012 3110411.017 2164450.136 2135761.014 3527223.461 5354131.769 977493.7323 1442029.255 895494.6192 1613533.288 - - - - - 260.9356 168.5 4 260.9491_58.3 1965552.302 3712737.914 1234086.49 1567383.449 3544274.292 3716332.081 2633045.724 5971163.223 1986940.427 4467365.864 7635757.69 6584031.122 4643322.554 4847949.087 6013577.475 10471143.28 12517369.06 7617170.247 7288191.314 4795989.664 7868738.348 4189919.812 3181841.807 4667087.977 5170743.832 3607549.052 3095445.008 4997639.598 5470297.887 2887526.568 4445572.619 4424312.21 6554227.218 6444876.472 2411123.049 4153317.311 5765126.735 5334849.739 1028981.915 3083099.156 3620694.982 4841023.599 8913571.563 5235683.841 3234217.61 4965489.981 852714.3131 997163.1233 4005990.503 9116069.929 2354399.746 1561824.079 3161617.678 3541093.737 5676971.361 10257290.03 7632755.798 6285273.617 3944160.198 6246861.729 7014948.859 5393737.94 7263136.22 5782117.713 2896392.861 2997327.844 2526320.898 6790687.361 2765197.091 3113885.942 3434454.412 4275834.059 2251836.993 1973236.178 1874659.623 7731408.942 3838924.493 3118187.175 3062754.169 2757817.495 2049308.362 3757765.785 6173494.666 3487229.272 4817252.246 3240843.282 5849073.775 2231641.52 2523167.988 6793792.786 5286267.88 8633809.01 3160356.004 3971052.604 1096628.189 765157.5445 6333032.414 3723674.772 1391225.856 1824969.117 2403732.186 1823874.295 6040365.371 4552462.113 3652707.152 2466844.839 3247247.628 2270086.771 1958434.042 3001753.297 6863860.538 7547937.772 2743199.607 7470229.996 2985651.38 6836005.285 5568606.069 4630170.179 4102757.156 5682221.94 2432822.192 2369934.066 5129753.154 4271236.992 13958988.35 7956292.391 2569264.78 3801609.973 7826882.858 11854395.22 3586350.301 7347046.669 6296095.525 3083615.257 4831505.121 4659361.005 6108164.988 4604443.152 3338325.624 2256991.198 3233084.755 2727261.668 2073370.131 1583084.601 3871016.045 4944388.219 1477065.623 1080380.24 2237637.579 2175106.636 5731632.54 2704639.724 2127262.969 1635736.63 4820027.297 2801328.052 1768951.89 6000853.11 9089047.069 5494951.801 3159753.465 6789252.662 4659163.616 5170819.977 4829521.215 5849941.832 7691073.548 2671811.372 2107624.43 5024220.767 10549911.42 4921964.234 3743166.885 9358108.416 7582030.274 2460231.101 8547471.343 6078855.935 2508573.922 7559775.487 4799500.178 6999296.334 5300663.928 4279507.815 2851553.159 2751280.201 2060228.506 1241216.681 638417.9434 4996029.452 2574490.371 - - - - - 260.9491 58.3 4 260.955_79.9 0 2057646.709 0 308309.1693 0 733839.059 860524.6194 665347.5456 0 532746.737 0 0 0 0 1200655.824 0 0 0 537334.6339 0 850881.9673 947045.5993 431288.3134 960711.5032 1710403.961 0 0 0 1044805.069 0 451131.4224 754999.2587 0 808795.8521 0 0 0 0 636464.9846 514956.685 0 0 0 792402.022 0 0 0 0 0 0 0 0 0 0 322583.5516 0 0 0 0 451256.931 48054.35072 369096.8242 579338.6561 0 820550.0625 789104.1114 418041.1054 1043784.413 1057513.222 1697975.278 1200594.355 585924.9457 374832.5249 442713.6609 1577507.556 1029541.65 871439.9726 1108313.689 1079336.912 1333061.72 1249230.381 1045682.091 990014.9097 1454509.596 1112203.381 0 1321692.875 1739929.309 1372337.942 927705.4632 1201012.603 1425366.85 848486.4051 1138651.096 169849.2342 0 308254.8684 239926.8467 654944.843 229791.0326 806379.5729 867775.6646 1119791.229 1125370.297 384150.1784 1127491.645 984564.8863 1154584.065 1284541.769 235770.9834 933700.1364 979489.5984 828186.1323 1140686.323 986759.6093 1219660.171 1090122.163 1200470.925 1125462.196 1189512.506 869562.7032 716592.3185 1057188.148 1088870.02 1411480.554 1158330.362 1283389.775 1034252.171 671524.8791 210503.2308 1001406.726 1113937.187 774705.9498 856439.2292 1421045.146 867549.0285 840676.2987 846665.946 2967146.534 796350.8537 706365.329 635959.3674 239348.0997 239361.559 172587.2742 480973.2097 745179.3168 801695.338 677211.9573 718511.0316 918293.6805 720202.4995 973271.7967 779864.3739 0 0 0 1252431.763 0 0 609497.815 0 0 0 0 750064.0923 0 585673.0029 605993.7753 869906.0442 683219.3162 0 357413.1035 668090.0651 1427524.599 896357.9369 1007527.106 1281822.417 411865.4239 402725.6889 0 1482197.298 740155.025 723201.8131 1061376.564 592200.0834 616818.7142 1811868.395 0 434439.7152 0 C04399 S-Methyl-3-phospho-1-thio-D-glycerate M+2Na-H Unique NA 260.955 79.9 4 261.0065_111.5 0 0 2445107.222 0 0 1236904.657 0 644081.9903 1162588.883 1299220.395 0 0 577861.1941 0 501704.4983 0 0 511409.1243 1194136.371 0 1586932.779 1461135.669 742095.3819 0 920870.392 1281026.471 1170795.737 0 0 0 1294812.901 939301.0962 1359463.938 946747.5144 0 2146683.325 0 0 0 0 0 643885.3675 0 906718.9205 1240254.363 1080969.457 0 0 0 0 3406212.957 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1069707.974 0 0 0 0 0 0 0 0 0 1286575.894 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 879884.141 0 0 0 0 1116837.825 866581.1669 0 0 0 0 0 0 0 0 0 0 0 0 0 1438094.129 2618594.775 0 904592.0088 4964698.632 2830188.219 1943257.48 1435611.376 1761690.951 0 1723293.518 0 0 691617.2314 0 0 350080.3934 0 0 0 0 0 0 0 0 0 0 0 0 0 728173.8527 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3134211.46 4163161.97 1281629.421 0 780172.0338 0 0 0 0 724475.824 0 882666.1041 0 0 0 0 0 - - - - - 261.0065 111.5 4 261.0114_61 70382845.82 9816502.025 26134060.22 22617060.38 53596531.26 51724538.89 60309071.27 60998495.55 66064631.48 88374288.43 93913663.35 88503126.38 60411931.64 73801410.29 50986011.22 61937683.27 44358599.95 46488280.75 71871834.97 91159186.26 97637721.98 60687592.5 52520862.43 62098173.55 50523158.51 51803799.35 54264615.27 103338914.9 62110256.11 59914643.39 62673929.08 70651784.48 44443959.16 47557573.09 63021289.61 89804999.47 101952200.9 57616309.02 62356622.29 58519002 55287838.87 48647317.62 70249097.5 69528489.03 50224391.88 50418619.07 21219546.71 24348964.57 6070319.02 8310614.556 18070067.02 18689896.41 43622426.59 43450566.52 59686933.15 67391316.27 61953116.66 64603057.81 58027939.23 118238083.9 64998935.05 58559904.65 59562558.87 60101579.34 77965364.09 67604055.33 81302902.19 84564234.9 94124362.16 76582147.73 56093430.61 50245817.81 43692074.3 44411776.93 67562529.91 84622905.41 45038545.16 75898902.84 68197612.14 56046286.54 65560326.7 67723430.07 82942406.72 65737392.45 62608395.59 81608645.88 70705326.61 55267198.83 69872796.2 73943413.78 59023657.03 68687359.02 52182842.98 48708986.68 19590606.67 20918579.39 6669632.821 9829681.271 24241890.38 24393491.02 45333505.15 45794522.64 83269911.93 55275924.95 53311224.75 55414344.23 78400302.34 54098008.43 71466952.79 52753222.22 13383638.32 98385280.43 57836104.84 86341831.48 63754495.32 59208827.04 60123012.83 85527433.99 80714946.15 78787779.5 45394111.77 45481379.21 85025365.76 51994532.81 61701938.4 73599668.58 73323524.83 50267999.95 69307686.32 72687270.73 69599828.88 60412746.18 72139231.14 67406308.95 83783181.99 75860850.61 86827941.47 69205008.04 88149503.58 50865980.85 52327768.32 51117838.7 20566052.34 20390513.02 8532479.267 5703820.397 21358498.39 21682204.6 44222572.45 43333455.66 62358982.85 63582297.14 60387031.82 65085855.57 77817401.3 55434049.2 52859699.91 49129699.49 73742479.61 79105918.82 59113928.94 85254406.71 65555278.36 56583628.99 67284944.74 61664937.08 65916415.85 43701431.09 45400764.56 55971737.46 60248610.06 84329134.58 56623787.97 98976421.87 85277027.05 73608199.91 73223228.73 72363887.99 68001256.21 86729045.2 91758083.8 71974281.51 58010958.74 90088168.06 64248708.34 51931908.43 54879423.21 23378524.42 25483949.06 6125512.527 68481512.36 C01557;C01864;C05335;C11434;C17843;C18081;C18082;C18775;C19511;C19557 Bergapten;5-Methoxypsoralen;O-Methylbergaptol;5-Methoxyfuranocoumarin;Xanthotoxin;Methoxsalen;O-Methylxanthotoxol;8-Methoxypsoralen;8-Methoxyfuranocoumarin;L-Selenomethionine;2-C-Methyl-D-erythritol 4-phosphate;Norvisnagin;Sphondin;Isobergapten;Benazolin;Potassium bis(2-hydroxyethyl)dithiocarbamate;Bis(2-hydroxyethyl)dithiocarbamic acid potassium salt;Treosulfan M+2Na-H;M+2Na-H;M+ACN+Na;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+NH4;M+ACN+H;M+H-H2O Multiple InChIKey=BGEBZHIAGXMEMV-UHFFFAOYSA-N;InChIKey=QXKHYNVANLEOEG-UHFFFAOYSA-N;InChIKey=RJFAYQIBOAGBLC-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;InChIKey=YCPOZVAOBBQLRI-UHFFFAOYSA-N 261.0114 61 4;4;4;4;4;4;4;4;4;4 261.0436_70.3 3436344.103 2941531.234 2538125.416 2707112.771 0 0 0 0 8058262.195 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2788275.782 2856110.63 3192954.827 4225199.605 2440628.567 2848956.209 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2081330.637 2066302.194 3704465.674 3470639.239 2692926.455 2488431.953 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2300563.273 2256562.736 3728827.508 2926985.204 2779958.14 2475557.29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2484907.897 2397008.162 3382649.405 5887192.94 C07649;C18397 5-FU;Fluorouracil;5-Fluorouracil;Cyanophos 2M+H;M+NH4 Multiple InChIKey=GHASVSINZRGABV-UHFFFAOYSA-N;NA 261.0436 70.3 4;4 261.0566_50.7 0 0 0 0 0 680951.7083 152226.7387 0 1261888.596 428855.7074 421079.5634 1518814.306 1788105.238 681785.9763 464558.8555 588533.183 0 0 1044745.886 429713.6242 528179.6861 1297573.619 949092.9973 2486539.614 666604.992 686116.8162 900537.3236 0 359754.9117 3165654.98 764298.7562 687393.1617 1282734.593 1010323.054 0 1361483.414 2118900.346 519062.8098 312787.6787 638952.107 0 0 0 932654.483 552940.5112 594590.041 0 0 0 0 0 0 541379.567 286647.3242 331104.0112 575128.8457 0 0 0 2425887.104 1127315.325 1253520.834 458458.9049 0 0 0 2196515.027 794529.6675 1169042.926 890614.6718 0 483446.1122 228376.0593 272070.721 1536874.183 0 313152.9683 684557.3487 610451.4798 2605888.871 770950.8158 523051.9049 0 2026034.427 0 2636176.573 738953.0727 667245.5578 410699.2942 864790.2617 527539.6046 973086.7104 1220917.034 584659.2886 0 0 0 0 0 0 356526.8949 325737.412 706136.992 361773.9704 1519527.578 0 681721.3294 0 0 4410451.212 692485.9204 229734.8893 719843.7583 1395917.306 746017.0145 869322.5729 362208.2813 1763609.231 0 1356651.174 302589.5158 197605.5224 258040.6066 785113.0281 1443087.789 648851.1527 802154.8664 455021.0376 1618148.462 975484.3646 589227.5675 1037949.803 1675161.54 647815.6255 1188045.007 658353.1539 807405.512 1395724.16 0 365153.8481 653603.0458 541851.7995 0 0 0 0 0 0 472351.9162 525572.6195 597144.1552 0 0 587936.1494 852899.4619 0 0 760926.9688 737470.599 890601.9778 883624.603 0 0 0 0 1067258.602 0 496460.817 461129.7632 657334.8406 698515.0166 636631.7672 657815.1212 894762.9718 750574.5696 1355000.864 847775.8122 740355.609 0 814923.7848 1152562.243 1015039.366 677139.6982 1868647.482 1053258.757 671608.4631 614605.3965 0 0 0 2045259.503 C00352;C01283;C03783;C06156;C06377;C12213;C12214 D-Glucosamine 6-phosphate;D-Glucosamine phosphate;1-Amino-1-deoxy-scyllo-inositol 4-phosphate;scyllo-Inosamine 4-phosphate;D-Galactosamine 1-phosphate;alpha-D-Glucosamine 1-phosphate;D-Glucosamine 1-phosphate;D-Galactosamine 6-phosphate;Kanosamine 6-phosphate;D-Kanosamine 6-phosphate;Aminofructose 6-phosphate;Amino-D-fructose 6-phosphate M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2] Multiple InChIKey=XHMJOUIAFHJHBW-UKFBFLRUSA-N;NA;NA;NA;NA;NA;InChIKey=KYORZMSTOXVELJ-UNBBNXPENA-N 261.0566 50.7 2;2;2;2;2;2;2 261.0693_85.7 0 0 0 0 0 0 0 292779.7215 0 0 260847.0156 0 0 0 272652.7025 0 0 0 0 0 0 0 0 0 213182.7719 0 2029243.694 879794.113 0 0 0 0 323246.6899 0 269716.7548 0 0 0 0 119422.4608 0 0 0 0 0 258639.1032 0 0 0 0 0 0 0 0 238337.8021 0 0 0 0 0 0 0 0 0 0 0 0 0 326584.8734 167651.4051 0 0 1188632.658 0 0 797269.1515 0 0 0 0 0 0 0 474167.005 109687.2318 0 0 0 0 0 0 0 0 44867.05934 0 0 0 0 0 0 0 0 0 178555.1471 0 0 0 138579.5531 0 1399338.627 0 0 0 2650318.767 149955.6866 0 0 227127.6782 0 0 0 0 0 0 1498497.523 0 0 124201.6912 0 0 198640.3019 0 0 0 1166433.463 0 0 0 0 241578.354 177860.9616 0 0 0 0 0 0 0 0 235143.9767 0 126819.719 0 312143.1022 322353.9531 0 0 0 0 0 888381.9879 0 0 0 0 0 0 0 95353.1335 0 0 0 0 0 0 0 0 350367.5651 0 0 0 0 0 0 0 125491.8559 0 0 0 0 0 C03537;C11582;C19403 S-Acetylthioethanolamine;2-Chlorophenylhydrazine hydrochloride;o-Chlorophenylhydrazine hydrochloride;33-Dimethoxybenzidine-44-diisocyanate 2M+Na;M+2ACN+H;M+H-2H2O Multiple NA;NA;NA 261.0693 85.7 4;4;4 261.0984_41.9 0 0 0 0 0 0 11648862.02 8062298.505 10839938.74 10500282.69 3774148.168 1574523.182 7915979.75 16817562.7 2260468.667 5161674.354 12065093.27 4602385.487 7574240.925 1738771.443 14558376.9 3505913.004 3214798.905 10393000.5 0 0 2928525.419 1531120.766 6427862.862 7211125.425 1926548.978 26026440.05 4864751.011 13216602.97 8215553.389 38522248.93 2857325.222 1466877.595 754289.2477 15916447.59 1119107.563 3730560.996 7296046.764 3632798.719 0 0 0 0 0 0 0 0 0 1003172.764 29136852.67 9002642.019 3765442.624 4993147.596 22020010.03 10002494.05 0 1020534.357 0 3178139.129 3570418.05 0 1255321.858 191986.891 2897080.962 1259860.443 1968210.388 23574018.03 0 0 6355149.91 12576721.52 13305207.35 18116946.98 3667858.133 14788108.72 4003274.646 10848724.18 7705938.848 12309220.15 7000955.138 13960472.56 0 21424282.62 2728381.719 3254030.867 5007966.89 11938912.55 0 0 0 0 0 0 0 0 0 0 4720709.267 18731896.39 5952987.94 2165235.926 5880519.058 8557489.664 1929841.813 6834103.459 6913691.827 1541900.558 4605399.126 13047599.35 10152398.02 4245559.623 1561247.548 12061107.07 9309674.034 5392353.49 0 0 12373858.9 3969672.334 3932647.046 4515614.885 6451786.997 15303709.62 7421094.609 3110292.775 10253213.04 1987772.635 7217030.792 6830970.69 45133690.74 9501123.138 9701050.133 3755829.351 2418280.705 2463524.375 0 0 0 0 0 0 0 0 503480.979 1611187.545 18859819.8 8455604.456 11824590.87 25453879.07 4234205.17 16565187.06 5100855.34 4284183.448 3894569.751 11129142.53 8659700.246 12213139.82 2986285.631 3357975.189 0 27957723.49 4234417.263 0 0 13242164.5 424937.3965 1382485.095 2277156.08 21395001.16 3956254.469 17907480.31 1478474.272 3848019.174 3937167.029 2101915.573 3453664.941 0 1403487.25 0 4623550.454 0 0 0 0 0 0 C08561;C09243;C10148;C20577 Tuliposide A;Tetrahydroharmine;Girgensonine;6-Tuliposide A;6-O-(4-Hydroxy-2-methylenebutanoyl)-D-glucose M+H-H2O;M+2Na-H;M+2Na-H;M+H-H2O Multiple NA;NA;NA;NA 261.0984 41.9 4;4;4;4 261.1013_82.8 0 0 0 0 0 0 0 0 15162846.47 0 0 0 0 0 0 0 0 0 0 1433690.727 1180079.325 0 1077754.89 0 0 748511.9595 0 0 4166417.533 227303.9045 0 0 7701618.293 0 0 0 100757.0124 0 0 5425229.343 0 0 70151.46058 0 0 0 0 0 0 0 0 0 0 1118764.156 0 0 0 8857949.654 0 0 0 944010.9593 0 2459961.759 0 1536852.185 0 0 0 0 1685722.037 0 0 695856.6933 0 0 0 0 435689.3796 0 0 0 0 0 782568.0541 13393229.31 2837906.294 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128597.5925 0 0 1080164.143 0 0 0 14197369.49 0 0 0 5177204.152 0 0 0 980257.5482 0 3809556.534 0 0 10176237.46 0 3098588.309 851005.9643 2921460.399 0 363376.834 0 0 0 0 0 0 720005.047 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8881120.509 0 0 0 0 0 5778245.221 0 0 0 0 5438483.79 0 0 4533674.191 0 5612653.195 0 4282090.311 4076378.211 0 0 0 0 0 0 0 0 0 0 0 0 C18419 Oxamyl M+ACN+H Unique NA 261.1013 82.8 4 261.1098_84.3 2535350.544 1146835.415 1487445.612 514291.8004 2382822.88 2021591.758 1460586.138 1669421.414 1308835.103 2422600.16 2451661.047 632839.7217 1336318.433 1846554.595 2774087.423 3237701.821 1627680.54 3095326.227 2729222.718 1995874.296 2753401.803 1648487.65 1588248.293 1268122.952 2316085.289 1503982.019 1803208.829 2000964.454 3201027.414 2724638.266 1318041.975 2236928.003 2144238.776 2460668.673 2360250.206 1514802.591 1101963.421 1481618.613 1364225.461 1364893.66 2743681.634 4880962.966 1931995.685 3153424.005 3034326.946 2155854.809 2171929.247 1945629.679 1064387.249 1667391.697 1323132.531 700988.0003 1198376.497 2909030.774 3359406.242 2367945.114 2114179.463 3299988.525 2725470.717 912518.0589 1990592.026 2009428.946 2405033.666 2020348.943 2417916.956 1254937.133 946449.9481 1518077.974 1218025.291 1026295.303 1015629.636 2147083.134 1140834.545 2456972.435 1494677.321 2535565.298 3177442.518 3218980.189 3180567.471 3375716.709 3019001.988 2407749.049 2503024.956 1283894.067 1733480.122 1261873.07 1234463.253 1042303.877 2768089.786 1775995.476 1714441.059 2098018.621 1423960.094 3533357.586 3104515.595 2349739.725 1938152.194 1785554.617 1634257.695 1215374.123 2340020.643 2727824.886 1402920.447 1645754.299 962606.1294 1850557.092 2441969.065 1354019.229 2816806.581 3859392.889 2580252.111 3331750.788 3239270.544 2211876.519 2771387.366 2644556.087 1904113.849 1458571.636 1430960.075 552686.6974 2579472.126 2378555.027 2055919.255 1746310.88 1911591.676 1934710.848 1904818.754 3702284.506 3026683.195 819652.065 2688981.106 2481682.5 2111063.027 2393092.577 1599528.054 1672969.106 2111992.818 2287382.825 1739836.146 2486234.67 3007668.556 2735095.263 2005096.185 1745496.023 3341892.735 1847271.978 1701214.46 1799771.135 1681412.493 2620759.463 1635978.239 1558931.974 2286198.269 574978.3047 2354338.523 2445340.895 2726305.67 2556164.659 2848676.696 1068929.72 1949393.883 1964154.585 1236751.601 1737203.715 2476184.337 1764546.917 1652170.119 2830685.6 2002514.538 4080635.306 2998246.464 1019861.362 3669979.022 2300111.284 2155888.654 909087.7524 2338293.399 2199048.988 2095321.776 1492067.665 905671.9273 1915065.741 3033865.563 2833567.383 3698874.197 3098816.395 2164287.819 1768693.166 1341307.78 1906712.846 1854583.278 C09392;C09495;C09680;C09923;C13634;C16812 8-Deoxylactucin;Linderane;Hemigossypol;Cyperine;23-Bis(4-hydroxyphenyl)-12-propanediol;Homobaldrinal M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;InChIKey=KXXZLMLLYMPYJE-UHFFFAOYSA-N;NA;NA 261.1098 84.3 3;3;3;3;3;3 261.1099_222.1 2530561.327 3133066.514 1008442.269 1639188.111 1674434.411 0 1207351.443 0 0 0 0 4170216.186 2274797.07 0 1552539.431 0 0 3790291.035 0 0 4242754.821 3899223.729 3486003.399 1795695.966 0 3452851.042 0 0 2978601.078 3507515.009 2767629.7 2169322.567 4908552.62 0 2588233.557 3539084.142 1846662.654 2779441.29 2665781.519 3349382.801 2743762.01 0 4786054.269 4981969.192 4096613.857 0 1642221.231 2034301.464 3088640.176 2473614.224 1165938.087 1873679.357 2935354.21 2920554.956 4903195.231 0 4200397.606 4711676.18 1721953.755 2195665.376 2564369.449 2661526.11 3312121.357 2713532.351 3528958.717 3022733.217 1926171.459 2297566.419 0 2859475.36 3644086.794 2771012.912 3827645.738 2893170.02 3725803.474 5439076.768 4208964.465 6804356.441 6330410.54 6267828.966 5508086.248 2597461.734 0 2996754.795 3490677.668 3393538.724 2143361.282 0 3214454.449 2553087.107 3619597.011 3379683.261 2168727.74 5062125.157 5018819.59 3205180.372 3722655.282 879177.8713 3097773.637 2074960.769 2666663.846 3663349.308 2729740.121 3629003.827 4166763.509 2233972.171 2374892.024 1150018.762 3559868.621 2609155.347 4143920.3 3707430.386 4330911.315 3785307.719 5803282.521 3661602.084 3002771.621 2895800.205 3648645.795 1960035.593 3206658.476 1942028.144 2927036.268 3198995.348 1689859.208 4145666.093 3164264.551 2615766.65 5864323.228 3200550.915 3979924.103 3446998.179 2849240.747 3240140.357 3185978.129 3940071.776 2801267.891 3109515.052 1690108.362 2996706.397 1952586.434 5492296.383 5892396.381 3641367.983 496289.5179 2918713.512 2549111.274 3120296.562 3285001.083 2075358.478 1373412.789 3226086.851 3168266.258 985979.786 3101075.981 2780488.493 2173786.271 4018409.475 4103350.51 3336352.071 4233115.319 1704341.697 1558727.124 1445073.631 1800281.09 2225115.729 2658587.177 2767507.677 3911348.074 6704646.444 2593183.846 5373394.335 5842229.392 4770274.442 4445311.816 3924146.471 3080936.907 5075418.9 2293649.561 1822388.365 2909709.829 4508696.905 2950452.606 5541778.941 1801145.469 1676930.026 3679324.389 1540641.496 2314661.451 2261815.621 3360660.879 C09392;C09495;C09680;C09923;C13634;C16812 8-Deoxylactucin;Linderane;Hemigossypol;Cyperine;23-Bis(4-hydroxyphenyl)-12-propanediol;Homobaldrinal M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;InChIKey=KXXZLMLLYMPYJE-UHFFFAOYSA-N;NA;NA 261.1099 222.1 3;3;3;3;3;3 261.131_207.7 1813707.414 2007625.053 3260016.024 2298655.17 3163027.355 2547029.635 2705862.946 3402542.545 2170017.949 2539822.273 3707054.24 3564560.283 4051084.989 1812932.677 4058337.464 2034299.549 2882374.78 3735826.361 4030925.543 4005287.309 2649629.042 7419871.76 5007953.114 5046983.038 1813975.893 4310640.225 5844069.783 3266472.732 4167978.363 3899792.135 3757313.103 2841485.351 3798379.934 5608814.29 4678693.929 4252719.471 3248799.975 3513414.408 3695236.108 3162401.528 4787064.517 2076677.057 5350905.879 3501505.03 3302239.534 6015274.465 5173834.701 3423130.063 2951402.7 4808414.455 3494162.029 4607883.385 4155202.78 2746429.394 3748148.495 2610646.854 3551008.426 3206405.337 4333038.133 4172583.448 4462343.587 4622325.186 6003253.773 10088728.6 5139963.295 4908901.369 4020052.399 2393540.135 4326442.224 4156082.785 3441541.426 2840742.759 2231568.597 2951359.115 2887636.983 1620829.889 3836360.265 1754191.309 3418783.128 2973961.096 2588354.199 3284674.584 4825342.989 4794008.493 5026429.301 2406339.093 2581304.226 4318059.837 1854707.999 4141003.862 3954855.596 3112456.436 4231048.978 3187657.793 2995791.694 1809470.953 5126274.682 3941118.895 5150353.981 3819695.261 4446953.65 2726213.439 2764698.848 5024974.783 2112294.146 3652342.26 1987167.033 4226904.391 3643204.936 2612914.291 5118617.481 3556409.698 3154222.222 2332073.337 3293514.884 2971559.778 3552705.181 4116972.609 3120658.534 5346635.271 2744724.611 4620275.788 3252923.922 3469063.606 1473825.385 5727034.116 2383664.775 3471661.574 5608904.193 3268624.461 1643172.594 4189804.589 3921123.565 4003534.451 3709504.477 3438365.878 4123201.785 2514070.815 4878084.282 2931025.526 5029857.773 1972322.686 3835250.911 4209636.703 3090750.259 3763754.628 6508348.47 7195081.252 3634269.259 2175837.143 2744946.532 6265208.606 4016457.418 2497306.787 3362629.312 3023079.9 2203597.904 5593262.7 6163749.804 4512882.044 3147333.377 3656094.122 3547796.061 7101762.316 1896711.603 5046850.399 3081236.487 2208368.605 5416691.572 1993960.36 3022651.101 1926180.037 3066022.901 3475761.601 3112546.75 1995379.241 6233273.115 3376461.212 2622966.608 2319428.366 3334798.338 3237752.488 3788447.971 2132409.757 3095751.289 2720031.893 3273148.252 2619893.131 2856901.504 5985504.647 4082415.137 C03417;C10285;C18954 N(omega)-Nitro-L-arginine;N(G)-Nitro-L-arginine;4-Prenylresveratrol;Nitrilacarb M+ACN+H;M+H-2H2O;M+ACN+Na Multiple NA;NA;NA 261.131 207.7 4;4;4 261.1487_11.6 2410121.343 61286289.88 207909891.8 211757989 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212665880.2 204971942.8 71251922.4 47488691.19 228163408.4 216396588.1 1855409.713 1727739.945 1775667.364 1730555.971 1808886.332 1692481.661 1669801.757 1707559.753 1688762.732 1683960.716 1674198.361 1511001.69 1368560.54 1390698.9 1341635.068 1450521.726 1392741.86 1397527.315 1373821.626 1416538.967 1439880.646 1433121.125 1431705.494 1452698.83 1477660.171 1450307.758 1426063.506 1409758.91 1397567.724 1429956.325 1413015.457 1371056.608 1406275.146 1452710.091 1431187.136 1377852.563 1425736.262 1397430.599 1428595.014 1468600.332 1373519.223 1459150.317 203482675.6 201672893.8 48198822.51 51835781.15 215479491.6 219779142.3 1382816.015 1072771.861 988371.1743 1002543.905 984445.8769 1016459.57 999783.4131 1039919.396 1026631.068 1021113.219 1033155.233 1008995.27 914987.0273 998849.2 997142.7458 977342.0953 964733.3532 978556.7117 944461.4163 981727.5327 961118.4152 932535.3951 967711.5494 981615.7198 918950.2923 950272.5562 919623.9568 989511.9454 931697.3203 913705.5321 932930.398 935217.165 903118.8285 921519.5526 813259.1609 820147.6764 924432.6116 883265.5806 876231.4644 937682.6238 924699.0818 918350.4732 210219009.3 202229236.6 58196413.99 58781285.23 209433833.5 211465769.3 534577.7189 61093.81412 0 0 0 0 0 0 16414.35709 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198134254.2 202435666.5 64815975.92 6404756.855 C09695;C17744;C18135 Lacinilene C 7-methyl ether;1-(4-Hydroxyphenyl)-1-decene-35-dione;Dihydroshikonofuran M+H;M+H;M+H Multiple InChIKey=VMEKKHYIQYOLHA-UHFFFAOYNA-N;NA;NA 261.1487 11.6 3;3;3 261.1689_95.9 0 0 0 0 2772142.952 1798818.706 0 4698495.664 421417.5528 0 39027.7533 0 0 164943.1861 0 4791421.993 0 0 0 0 522384.4739 1201637.132 121900.9577 0 1927508.793 2196487.261 0 2013215.112 0 163320.4836 0 207972.7996 359867.7784 0 95153.13551 326488.8446 641046.6668 213714.7171 0 399036.9355 0 496967.0586 0 301748.6321 2044019.075 1280779.105 0 0 0 0 0 0 335018.8247 791183.8777 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190303.9723 165105.7773 197592.0396 0 0 0 0 0 0 0 1982875.453 213261.1009 0 0 0 0 0 442658.8206 0 0 899857.3408 966339.2937 0 0 0 0 0 0 425821.2735 435915.9033 433186.4593 0 0 0 0 0 0 638723.6455 1059515.602 0 729956.9923 0 0 0 1320471.986 459517.7677 0 6581636.388 409810.8443 559310.4251 752134.9524 0 485762.2608 628040.6127 0 710100.8742 531328.3011 470912.7526 583829.2009 0 517552.7883 0 823614.9917 420372.5341 0 484137.5891 437737.8125 559539.4324 1463303 1042150.324 0 0 0 0 0 0 0 366091.6936 133772.4878 0 0 0 128965.8735 144078.069 804517.5776 5221598.294 0 1681514.216 862407.273 772812.1921 0 0 0 686767.3091 0 0 0 349699.2276 4173596.382 428562.2614 0 645686.364 753057.4524 2397833.561 1051303.171 72636.58959 715272.1638 347961.9462 719071.6669 307790.9502 352290.0227 1811290.475 407439.1072 1102680.97 823386.5132 0 0 0 545585.2687 - - - - - 261.1689 95.9 4 261.181_26.8 0 0 0 0 4159682.476 3643537.25 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3719502.015 3338153.579 0 0 0 0 0 0 0 0 1989573.744 0 0 0 0 0 0 0 0 0 4969433.821 3685792.195 422683.7758 1207248.632 933652.3192 4797996.15 0 3715423.112 3601229.817 3896756.286 0 0 0 0 4565207.165 0 0 0 0 0 0 4342900.942 0 0 0 0 0 1265281.453 3316812.947 3053250.118 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3221722.152 3140641.61 0 0 0 0 2218451.07 0 5193907.289 4931442.762 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4426741.912 3566322.893 0 0 0 0 0 0 0 0 0 0 0 0 0 622697.9879 0 0 0 0 4392066.691 3823813.74 0 0 0 597900.5623 559883.5365 538052.1674 2771823.833 2758548.481 0 0 0 0 0 0 0 0 0 573697.9321 0 0 0 0 0 0 0 2290819.55 2482107.093 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2366250.518 0 2417603.845 2583708.498 559233.8578 6894529.314 1109318.289 1602920.641 C07927 Carisoprodol M+H Unique InChIKey=OFZCIYFFPZCNJE-UHFFFAOYSA-N 261.181 26.8 3 261.2215_16.2 1287803.49 4463628.499 0 1853775.11 0 0 71004.98348 60482.98446 0 79493.84411 96739.31664 54801.34461 0 62590.61395 193386.7522 72481.78269 0 0 0 0 56431.29337 0 8147.512544 81720.24264 0 88309.3196 0 111161.4199 89813.7274 137046.1244 0 0 34086.56602 73861.69137 35314.36698 43501.61677 0 208275.9443 55704.61439 18052.74604 91153.00457 132724.5984 302077.4376 92124.51445 374950.5764 439974.5404 0 0 5145481.192 2578629.538 225603.1052 236534.4615 228887.8114 212891.8762 343571.7952 238751.7111 258173.2299 205548.4411 0 223667.1724 612192.7317 0 0 228624.159 213561.3724 190922.8853 208331.6821 195718.5564 0 175839.8065 186011.5926 322396.8273 240737.7175 210956.0894 186902.259 210937.987 209263.8088 239219.4533 0 235325.9816 245571.0532 235765.9862 0 0 0 190597.3344 0 0 207028.1647 206833.8561 180398.5407 0 0 242950.2956 4577555.447 0 3019678.863 3960707.71 55557.70731 2984122.125 103936.9399 105454.3929 74495.99269 0 45713.91884 42559.89668 41982.39966 0 0 120462.2391 0 0 0 117068.2157 107250.5698 114823.6825 0 0 48961.50416 49435.60995 147650.9873 136502.4251 83929.16466 0 61872.43472 0 0 114841.373 171624.7793 0 111817.8675 123873.7566 0 0 0 0 82852.40202 0 0 0 136464.6854 140331.0456 652287.4569 2658130.17 3960428.2 3217865.412 162397.6259 0 13513.66949 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9318.82934 0 0 0 0 0 0 0 0 2532777.715 0 0 14003.9819 11991.32854 0 7438.639412 0 3197685.827 2016008.535 C06426 (6Z9Z12Z)-Octadecatrienoic acid;6912-Octadecatrienoic acid;gamma-Linolenic acid;Gamolenic acid M+H-H2O Unique InChIKey=VZCCETWTMQHEPK-QNEBEIHSSA-N 261.2215 16.2 1 261.4654_292.6 962846.7405 0 0 0 443576.1979 564585.8459 683762.3103 636873.0342 690337.8605 516055.6912 453022.4163 331765.366 582785.5567 604255.1225 381494.8198 358437.1991 298812.7258 405638.6032 865873.6236 673464.7607 403590.5139 744426.9429 604594.9328 516944.1996 856358.4 741865.7279 911822.7713 468647.8065 520432.1699 518381.2722 665819.898 558852.9344 522039.3483 649828.8874 375565.4575 364275.8918 411608.0848 627031.5071 631445.1629 305359.3901 429310.3164 429594.6284 402349.892 671933.9427 203133.7232 160390.2398 0 496311.3882 261324.7345 658843.3256 0 0 322915.1929 633768.0046 734074.9204 764649.0084 662206.5774 652294.9284 717349.4747 363746.5828 554956.685 708863.3798 715486.3987 464165.783 568666.6438 522286.1525 832413.1636 212876.4943 561215.7476 944868.2644 534857.0759 632445.2312 225750.128 381782.8343 523498.0495 298169.6853 710361.0916 355475.553 644857.0557 639930.6223 687380.8072 642828.545 847054.1324 323088.7233 426985.9235 547300.9314 675765.885 364604.7312 409777.1974 555484.316 371034.1563 498893.6893 324321.0356 361995.7911 305031.3524 233013.0622 546247.4293 306745.2738 151476.1466 222645.365 393544.0408 279323.5398 519418.384 588011.8355 510593.8481 898420.18 958170.7934 871681.3696 1012950.742 491888.2722 542578.2152 520923.8304 512564.3859 673245.943 693976.6045 372378.7915 526811.0412 400545.5331 216267.045 413615.105 238295.0102 361173.5329 419934.0326 516450.914 393881.7345 607180.7085 710196.6686 731219.4477 502254.859 604502.844 445872.5699 684854.9268 629899.8512 749585.8944 434080.564 673680.5308 539193.7419 508905.9178 503313.1573 376672.9923 611265.331 604686.5838 0 0 400020.5109 377593.3824 0 0 226761.984 313954.9764 523074.637 339452.2788 642959.7191 437540.1095 807168.8691 593878.7275 522273.1121 0 881442.9784 447509.2374 415169.9701 424198.2382 1422037.936 0 0 425751.853 595187.5593 464489.3661 395344.9364 537879.2265 609050.0929 583288.0739 692399.1145 575773.9524 612634.5298 647181.6284 647159.3029 658450.4187 672574.8782 409315.9081 297954.3786 428818.4183 823306.6092 539021.8131 783253.0883 407506.3476 216084.8192 0 0 749837.0148 490523.6762 - - - - - 261.4654 292.6 4 261.8876_190.8 0 1103668.224 1258684.81 0 655163.3482 421521.1244 0 2255144.328 2908171.979 914404.3127 657915.1446 0 618259.8611 1140533.912 1023977.82 383944.3602 1160382.94 889400.6933 917142.8937 1832283.808 476978.6681 0 0 2279406.462 679705.7061 605815.6025 0 0 1824799.604 614664.4078 2003058.887 2340149.046 1589555.753 0 542568.1941 0 510485.502 1399379.266 2298447.5 538557.9464 2263335.345 1351063.32 1350022.426 850032.7391 0 0 0 3156423.379 1077019.495 0 0 0 0 335442.9509 808340.5742 884028.9716 826934.8706 2206917.87 0 0 2908928.342 2182401.167 1658942.588 697507.5279 0 1120381.967 0 2212749.774 897643.5307 2692301.512 0 1464816.679 0 965371.3378 0 0 722739.1699 0 0 1702571.518 629477.488 1234233.886 350411.7333 494186.2393 926508.2393 724607.6115 0 0 0 0 0 0 0 0 0 0 3117431.369 0 0 0 1610539.56 0 1729361.009 417537.2788 689617.657 1355101.199 2248595.855 3561733.516 0 1068226.781 0 0 2361549.997 860358.5935 0 0 0 0 1230118.823 0 0 0 0 0 2983930.189 2337548.527 0 892487.9801 2146868.425 0 0 1180292.848 851146.9551 0 2006622.877 0 0 0 0 0 0 1662605.407 0 0 0 0 0 0 0 487711.4541 1795221.872 0 0 1710395.106 2246140.634 0 0 2019481.319 576568.1373 0 2087655.665 356970.8965 0 1063426.616 0 0 0 0 0 1001259.745 0 0 0 0 0 1517937.966 0 0 1298009.414 0 762784.2651 0 998226.999 0 0 0 0 0 0 0 0 - - - - - 261.8876 190.8 4 261.9234_70 0 1704652.024 1138628.856 1153338.771 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1226811.508 1016043.43 1979285.544 2290374.654 1106537.9 1153742.903 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 975362.5944 1038898.911 2306301.37 2195697.085 1071783.421 1121890.289 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 910721.1434 966484.5581 2327301.444 2218953.834 1349578.902 1211029.252 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1208379.599 1046573.836 2161867.842 148081.4224 - - - - - 261.9234 70 4 261.9619_67.9 3019178.156 3817712.824 1819657.25 3498328.394 846068.3299 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2626769.707 2167387.26 3108549.411 3290503.313 1946541.856 1670315.295 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2209038.042 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2208840.875 2099303.971 2800488.316 3736951.381 2479268.122 1641025.028 0 0 0 0 0 0 0 0 0 0 1650783.705 0 0 0 0 0 0 0 0 0 0 0 0 0 1607871.985 0 0 0 0 1916851.693 0 0 0 0 0 0 0 0 0 0 0 0 1449500.306 1518992.155 3393636.688 3300252.037 1623136.696 1128888.407 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1421131.321 1868346.382 2943523.71 2373012.781 - - - - - 261.9619 67.9 4 261.9871_103.3 0 743092.1698 2193015.744 0 358392.1817 460670.9433 858324.0857 1212844.186 682797.0593 647243.7493 475934.5756 0 0 672802.129 707500.3481 0 603825.4566 1048078.571 1071263.906 886953.5759 374662.4135 0 596124.4519 522193.3503 295498.1422 0 0 0 229655.148 462038.9343 0 520595.9447 355541.2166 442142.3181 0 0 0 0 439386.032 0 844558.8764 0 0 0 0 0 1321226.547 0 0 599618.8371 0 0 1902583.778 1734461.887 413502.8908 591728.8802 1210214.466 751592.8522 641222.3795 209743.3969 719317.6213 1219867.811 1026655.149 1109755.147 107978.992 486379.675 649297.2609 255382.4931 191277.8314 0 327009.8572 1456441.506 1302974.885 1290858.081 587596.3825 528312.7322 288472.194 337221.9853 407086.6693 194162.0883 322931.3745 0 28631.4996 422058.7177 198663.9633 0 433097.3453 0 289967.1581 0 441117.7401 272851.4946 234235.0498 0 290462.0199 0 2154666.369 0 0 0 918537.0351 987772.8873 0 360500.869 0 378607.3576 443826.3394 0 1299730.105 0 0 0 0 0 0 734860.6958 407870.5642 0 208889.2663 0 810027.4798 955050.4136 635179.3053 393790.915 0 0 0 720406.8742 0 0 0 0 0 462520.3385 0 69784.19364 129891.0366 0 430768.1876 484153.2193 262157.9922 0 223617.5696 1422533.312 1764969.299 0 0 0 697591.2405 860721.9842 623952.6555 478015.4994 547741.4509 871844.8775 0 0 479772.4276 0 0 0 0 0 0 0 0 0 183936.9598 650999.0793 827933.2153 0 0 0 590083.914 0 0 0 0 201986.2815 0 430031.74 0 0 0 505238.3463 0 480952.2712 317721.6565 0 0 0 0 C18945 Thicyofen M+NH4 Unique NA 261.9871 103.3 4 262.0117_191.5 0 0 0 0 2611427.696 2962443.924 0 0 194585.0486 579743.0009 660806.818 0 0 591713.2863 0 590403.6727 0 0 0 0 513565.2187 1374548.375 570405.4259 0 2394247.362 2655383.259 0 0 303027.2263 142890.3265 0 272222.6017 324465.3521 102390.0601 395024.6419 346035.918 0 323799.3455 0 389297.0942 0 455555.2322 428066.1786 420746.5219 2111801.43 2377982.232 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1409398.316 1163993.969 0 312985.657 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 942196.384 0 0 0 0 502479.3415 0 0 0 0 572969.5191 0 0 604248.9061 0 312033.6778 754430.982 262833.1224 966839.5443 0 0 0 1319283.389 0 0 0 829583.1328 889775.2885 2044927.051 1523374.398 0 0 0 0 0 0 0 0 396566.9195 0 0 0 442095.0163 703791.6466 0 273206.3636 0 0 1556408.547 1711539.666 698167.7828 532152.7065 134517.6968 651755.3263 59714.27983 0 0 540885.8854 373773.4037 0 0 613973.7598 1893324.864 3082533.601 1436657.236 0 1540551.04 1726774.633 1669796.263 650938.7077 252360.7424 694599.8606 549352.842 958794.1042 1047484.102 0 0 0 0 - - - - - 262.0117 191.5 4 262.0146_60.8 4472665.648 1273666.473 1770187.316 1548206.76 3199107.662 3180748.289 4120378.125 4204960.388 3847095.146 5390193.966 6558017.687 5198101.42 4137719.064 6305369.432 3560230.019 4322157.234 2844400.188 2986297.949 5019696.871 5708940.279 5962172.911 4745770.739 3490533.374 3812899.599 3524639.717 3417375.72 3269007.42 7500920.502 4154336.228 3547640.296 3852269.756 4290347.568 2855191.787 2787022.533 5143863.329 5309347.087 7863325.524 3744577.684 3815471.95 3972235.826 3571253.6 5244608.934 4419546.898 4670594.163 3144991.283 3454916.546 1558098.517 1338351.701 2433372.763 0 0 905289.852 2570459.528 2486543.118 3644870.141 4062968.541 4058106.539 4641143.331 3397149.426 7997597.063 3813446.115 3523715.956 3428603.657 3818473.6 5053367.856 4101453.888 5526167.007 7814064.644 6492056.67 5220996.48 3157139.217 4065081.102 2705521.847 2804480.48 4483731.364 5832861.415 2335477.183 5410499.18 4150156.65 3579574.325 4796973.345 4130581.493 5856419.163 3799720.922 3967615.229 5491473.718 4700884.85 3284762.786 4196336.94 5773448.585 3578536.263 4366280.044 2935441.789 2954541.753 1005072.292 758963.3254 0 0 549214.2019 1627114.838 3139140.837 2666517.569 6000596.138 3513328.079 3356511.816 3291447.383 5613651.968 3143525.339 4640624.28 3295772.635 2042460.311 6545521.031 4340695.89 5647722.71 3814047.26 3681192.894 3758604.637 5739353.276 5368612.805 5765103.734 2743375.918 2783449.478 5868042.366 3087984.756 3846765.522 5286070.404 4889349.98 3167188.221 4673500.937 5213655.808 4402620.861 3912619.165 4803511.697 4299828.379 5762155.453 5077967.315 6850203.249 4602723.221 6066501.131 2815505.324 3312917.224 3301985.198 547763.3662 512054.5583 0 0 858782.3914 841799.4942 2833103.74 2818742.561 5569109.604 3922954.836 3869352.178 4259832.381 6336059.908 3256378.87 3735286.53 2628979.152 4365675.534 5268583.198 3581730.238 5678284.691 5728572.272 3148658.298 3471047.132 4197748.169 3912919.088 2892498.072 3329868.691 3250602.955 3672683.031 6201188.762 3691417.282 6744836.067 5324274.363 4194598.736 4884883.034 4815387.357 4130840.677 5849623.147 5467332.056 4612308.67 3814141.087 5692776.699 4187853.511 3373406.284 3661689.333 1234984.237 1223574.231 0 4860067.966 - - - - - 262.0146 60.8 4 262.0512_50.6 0 0 0 0 709777.5194 487823.9937 0 0 5672227.146 0 0 3231499.709 1361329.802 0 0 1178957.823 437368.0644 0 0 0 1052186.7 0 549849.2052 909643.7386 339663.0625 0 549470.6979 567124.1853 2218334.968 0 599073.2224 457748.8091 925353.9578 554266.3201 0 1294452.421 1520579.798 469079.7766 321667.3223 547139.1472 241872.683 3530756.704 0 402740.7694 358093.8573 421748.7909 0 0 0 0 0 0 438230.8835 471419.0781 0 504328.6017 382643.1348 0 2078262.149 1512258.269 420882.4834 961048.3585 0 0 0 0 0 0 923409.0254 803091.6972 0 0 401135.6377 403901.3341 1072393.903 0 1296318.969 574282.6154 500228.0649 1668728.792 717332.4805 576420.1706 1197484.523 1390856.322 0 1853960.295 1601475.818 643731.6593 499180.1391 646741.7585 0 671986.6986 563292.0841 4441451.402 0 0 0 0 0 0 260043.2298 244573.6134 546217.1951 0 1373440.795 0 530431.714 0 0 3005253.18 461173.3496 0 867817.2964 0 749272.5943 0 1508204.07 333453.2488 1198281.547 0 0 629704.424 0 635965.9662 1412869.423 528525.2648 0 423190.0203 1441689.353 954140.1078 519176.8883 843541.6826 1247880.611 560488.8887 1179770.51 0 0 0 0 0 534671.796 478278.4104 0 0 0 0 0 0 1862622.271 195314.7229 0 0 0 984762.7281 860967.6226 3857266.607 0 0 836922.9989 1717281.349 1049128.148 940920.4654 0 0 0 1366736.36 0 3339318.318 157495.7231 1070640.783 747799.3954 0 343110.8074 829133.9207 749386.7459 1411528.642 538089.4661 532662.8797 0 851554.7237 1072348.306 1234499.001 266402.3177 0 1702201.818 521580.1239 482334.6012 0 0 0 0 C11105;C18694 5-Methyl-3-isoxazolyl sulfate;Brodifacoum M+2ACN+H;M+2H Multiple NA;NA 262.0512 50.6 4;4 262.0921_39.8 0 0 0 0 16671823.98 16102569.82 522878.0554 0 2350901.43 2262112.11 1360009.156 1889499.887 0 1678881.682 0 1677774.408 2359041.66 0 0 867930.7397 1171610.82 1924226.692 474067.2057 1025111.679 15905651.27 14914876.1 1190235.837 3168104.253 706253.0857 0 0 2298325.56 1007686.038 0 0 0 0 1134065.936 721030.8159 2652994.977 2038138.687 1313460.802 638711.3883 1896466.25 9627236.354 16150064.2 0 0 0 0 0 0 0 766200.6805 0 0 0 0 0 738943.8204 0 0 0 0 2909444.216 0 0 0 0 0 0 4427383.843 0 0 2612831.824 0 0 0 0 2181907.287 0 3947449.189 880327.5123 2558004.715 0 0 0 3821220.618 0 1740976.259 0 6321161.403 12612306.2 12376980.99 0 0 0 0 0 0 0 0 7247677.837 0 0 0 8272703.408 0 2825768.724 0 2808624.991 0 2125942.226 0 0 0 0 2272447.77 0 0 0 0 0 0 11191603.22 0 0 0 5057858.389 2762022.67 3143907.012 0 3353043.372 0 4938598.853 0 0 0 726273.4829 4198938.052 11843244.02 12881778.42 0 0 0 0 0 0 0 0 926818.3119 0 0 655165.849 0 553636.2426 10082739.11 0 0 0 14347637.87 2885587.067 5502583.825 12538092.43 0 3859170.222 666477.1363 0 0 2720961.573 2758686.952 0 0 729409.3878 842406.6943 6148386.971 2776441.301 585484.6831 3164118.207 2224682.113 0 1147567.616 847751.6293 0 4349377.975 10138568.27 10536890.97 0 0 0 0 C11102;C11104 Hymexazol O-glucoside;HOG;Hymexazol N-glucoside;HNG M+H;M+H Multiple NA;NA 262.0921 39.8 3;3 262.1014_42 0 0 0 0 0 0 491460.3107 383335.4808 0 936979.8368 0 0 0 784953.4394 0 0 284621.8023 0 1196802.652 0 1405751.287 2230204.273 0 1243580.95 17549117.76 16593851.86 0 0 0 0 0 1940962.432 0 390713.1657 0 3081908.951 0 0 0 0 0 1378914.394 0 1804145.345 15729539.57 0 0 0 0 0 0 0 0 0 6670959.323 2149849.651 0 0 5568754.551 0 0 0 0 0 0 0 0 0 0 0 0 4216695.772 0 0 0 2206831.761 1317019.827 3425282.515 0 0 0 923551.0802 0 0 0 0 0 3184958.222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2781095.738 0 0 0 1258922.845 0 0 0 0 0 847950.084 0 0 0 0 865415.4496 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8823572.839 454516.712 354508.611 0 0 0 0 0 0 0 0 0 0 0 0 0 2727247.908 0 1573339.274 3825344.368 0 1970070.535 0 0 0 0 0 0 0 0 0 5537692.293 0 0 0 3218190.267 0 0 0 3110915.522 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 262.1014 42 4 262.1033_101.9 0 0 0 0 2511003.492 3068928.411 0 0 5952823.915 838068.2773 541033.5651 17090823.68 25966951.08 1683928.444 1214449.399 1119431.519 2662401.086 0 218146.5914 0 861630.9038 1054707.532 7044054.771 2781197.797 3169689.715 2477162.325 4118039.298 1807311.732 2563316.128 1932172.52 2145826.935 305871.6829 3975038.656 1707809.895 0 8497141.465 4457506.409 4516138 981085.6672 3984534.902 1418868.841 6847657.121 489083.4519 965780.8311 2491028.336 2850199.891 0 0 0 1602225.819 0 1556814.468 1326687.604 1292051.407 1606764.431 0 1355311.958 0 1909857.309 5747494.895 0 2212149.101 2831018.126 1580353.438 1664689.316 1241220.386 0 2643113.59 4332342.727 3312051.498 1498770.434 1711550.161 1202051.685 1224028.811 3137242.989 1822693.888 1522792.223 1781179.08 1354435.048 2092771.643 1484845.203 1405588.486 2053751.59 4244030.681 1385869.891 32114110.76 1871520.578 1548753.123 1627710.699 2230879.703 1433542.656 1832548 2303244.902 2100599.068 0 1217601.56 0 488656.9398 0 499031.4389 337239.3599 78854.72931 1102071.408 954756.3579 18642336.46 469711.4393 2683847.231 336394.2333 490223.3692 13207419.89 1844370.435 273196.3213 1908340.862 783494.0532 2761787.371 454797.3004 589756.4321 1087788.168 2985018.585 1441391.028 274464.3717 0 1980254.758 1409307.477 2570468.038 455585.9249 1177238.379 1936521.684 21190076.75 3653441.773 1078300.631 1659533.21 7386890.483 345371.8092 10822225.2 461037.051 589296.7217 327535.9129 204935.1036 230018.6511 2061433.548 1494362.549 0 0 527147.1032 0 0 0 0 0 2491487.075 0 0 0 2681342.881 4449634.904 0 7740316.585 557339.3289 9898132.67 0 3715729.226 0 0 0 4163504.643 0 0 0 3619183.24 4187973.801 5021995.679 0 5471595.601 8610889.604 9989571.743 0 235426.6462 7670269.205 4434071.122 15460022.39 0 304241.783 5252831.822 4529920.155 1375765.611 845365.4926 0 0 0 5377051.318 C03975;C18923 Isoxanthopterin;2-Amino-47-dihydroxypteridine;Carbamorph M+2ACN+H;M+ACN+H Multiple InChIKey=GLKCOBIIZKYKFN-UHFFFAOYSA-N;NA 262.1033 101.9 4;4 262.1133_11.6 0 0 0 164741.8279 0 146651.7433 0 0 0 0 0 0 0 145875.9581 173580.6747 191575.3173 169489.9392 695386.8622 0 0 0 0 52271.8663 0 0 0 70406.8648 203039.2441 148021.7866 0 106372.6724 0 54443.55432 89234.96609 0 0 0 0 120194.9179 65610.26692 196024.8534 260995.8384 0 0 0 0 0 0 0 0 0 116417.2344 0 89654.11141 148638.9499 1182898.955 103549.7418 0 0 153943.3168 0 0 0 0 121252.3574 125883.405 0 0 113735.2008 109971.1003 0 135279.2288 98230.64882 108334.3185 122696.6058 0 133566.1302 152624.1404 158459.342 154913.6449 165370.2425 147990.6053 128680.5605 147851.8022 0 0 105120.4553 132322.2756 128981.8478 125958.2293 105207.6176 144960.2208 103115.92 151279.4918 137734.4014 0 0 0 0 0 194886.9873 0 120258.9742 0 0 200131.4382 149022.7254 196232.0757 0 405098.8653 446107.2187 132366.5121 218925.5057 78803.41952 0 39856.83805 0 0 0 133098.2959 235440.0085 88264.33919 42348.3878 142378.012 0 128789.483 89754.04202 373234.906 0 323448.6312 192398.9222 0 191604.4141 0 0 188506.5291 46536.97912 0 289105.8993 137689.3683 265897.8975 388930.5078 279040.9676 0 263474.2991 0 0 0 71689.53779 74648.49263 0 35304.94302 0 0 0 0 365907.1085 337228.3555 156500.5181 0 0 0 0 0 0 0 0 92452.45859 239914.4095 288826.0837 388644.8428 350197.0175 381544.8583 0 208777.5639 135087.5315 0 0 268450.4896 0 0 0 230551.7539 266317.4298 0 299619.9893 88944.41417 0 0 0 0 C07449;C11262 Metiamide;5-Azacytidine;Azacitidine M+NH4;M+NH4 Multiple NA;InChIKey=NMUSYJAQQFHJEW-KVTDHHQDSA-N 262.1133 11.6 4;4 262.1287_61.8 0 0 0 0 0 0 9320264.37 8795333.719 20292071.47 0 0 4276649.327 9270993.624 4714863.877 23000089.93 0 10525288.36 6845119.412 3850207.669 2292178.875 4286612.145 0 10747812.87 0 3292657.026 0 18259642.42 5374000.931 0 0 5392440.502 2911701.061 4332555.51 0 0 6167804.314 6675200.431 2038971.018 5031769.934 4912106.289 0 0 0 0 0 7033341.082 0 0 0 0 0 1684473.124 5908871.985 3597161.897 3873347.828 4011186.215 2048082.427 5111373.85 8555071.167 12487527.46 4849273.754 15981753.92 1577412.772 5698363.88 0 2891993.539 2578535.297 3252206.599 30092221.51 12414523.29 3896897.42 9489189.246 5091117.191 4463211.962 28617895.81 3126676.685 4998098.321 5586670.812 9802742.685 17119041.14 3193163.861 1409936.364 6498697.176 10818756.79 4420411.404 24569013.85 3115838.709 4465423.838 6096158.458 2278763.715 4302727.989 8215595.797 5760082.396 5071783.289 0 0 0 1901716.064 1933369.464 1979426.777 5486922.813 5336111.87 4853587.411 11945798.76 12969982.41 4277403.54 8475098.441 5702903.25 9121055.401 55319097.64 3419991.927 3797139.333 4185325.639 5229363.792 10447174.72 5710537.425 9760694.123 5195413.644 13841110.01 4167051.729 5149961.849 4760899.63 5352402.579 7150570.737 2748909.488 2122030.85 4760693.735 5539750.095 3254769.724 3233801.278 3106073.966 5165829.522 15413075.53 6774292.817 2438169.468 3013159.172 4208947.305 5102005.805 2436057.383 3846692.497 2576402.351 5173715.499 1800044.43 2364946.091 2088606.572 0 0 0 5010723.054 5488876.841 1418005.022 9019852.217 18988917.72 18235132.75 20813094.93 3845622.47 6110285.457 12022675.12 10803546.79 24388335.29 0 0 1594366.066 0 631361.0472 18030940.83 14805933.99 5041252.907 5485574.998 32342.33267 2074715.443 0 11021681.26 996465.0436 0 0 0 12188234.3 1833028.364 9957005.822 0 14227880.33 0 5901240.006 0 6884658.696 8263935.32 0 0 0 0 C08332;C08334;C10607 Heterodendrin;Lotaustralin;Mycosporine M+H;M+H;M+H Multiple NA;InChIKey=WEWBWVMTOYUPHH-UHFFFAOYNA-N;NA 262.1287 61.8 3;3;3 262.1344_92.4 0 0 0 0 0 435320.1932 0 0 0 0 0 0 0 472038.7636 0 711078.2599 427012.1011 684401.9781 0 0 0 0 708050.9328 592440.0655 0 0 724524.6436 0 599748.5313 0 729662.4726 574850.8533 808762.9285 1303624.633 0 4058553.353 900524.5458 1304974.429 694621.2019 815625.24 718982.7546 0 0 0 0 0 906688.1366 0 0 644688.0956 678664.7296 721566.4044 587608.0757 703650.4967 793569.1023 798815.824 731680.5398 0 3403700.374 596103.3831 3320567.582 559847.5475 657347.8424 924913.1368 633049.5245 686872.2647 894441.9349 938774.0257 838343.8434 689532.6372 655029.2693 734157.841 811424.6487 749418.5925 474355.4441 762950.2261 623960.2908 728208.3934 427181.6482 731081.6455 612440.4553 501673.8189 734575.6511 0 708425.0085 1082605.417 460810.8937 774396.0382 402293.13 759446.5328 613366.7419 439404.2095 489138.5209 493160.8751 0 0 742563.9725 1310391.578 0 384318.5495 514161.7589 749203.0167 1469232.626 1213081.716 0 0 1253017.95 849581.4335 773143.5776 0 1131616.601 2977543.277 878646.8137 896747.9491 0 0 0 942310.1444 1296923.293 1077333.207 588240.6636 813683.7947 1219080.406 1016172.805 619735.872 980587.0246 1117732.226 843789.5371 0 1447603.487 885127.1892 1076354.271 0 489344.8255 1115102.275 0 1155455.71 0 1219660.763 992072.9794 0 0 618428.401 1447384.186 384852.767 723679.1341 954290.0589 0 579061.5432 541093.1508 694817.0453 955784.0416 502660.3162 600987.0988 552485.0926 868797.9018 1002256.743 0 990574.1606 1165633.267 938463.746 795216.1787 414653.5363 0 0 0 852049.3393 834923.5592 635857.1601 1013589.294 0 0 0 574710.8364 571075.5648 0 753483.0534 0 0 129260.4405 1069874.348 395454.2726 402601.3421 2897442.746 0 455972.7092 654655.2558 0 0 646349.3463 710288.7962 C19553 Yellow OB;1-2-(2-Methylphenyl)diazenyl-2-naphthalenamine M+H Unique NA 262.1344 92.4 3 262.1439_11.2 104575.5144 255867.3258 0 167724.8895 156221.528 93898.65862 120115.6282 214610.3007 0 123980.6583 113125.8752 202587.8608 222187.2544 294166.6289 194684.0549 285243.8213 221548.2537 180950.059 0 0 226481.9272 237189.1346 101540.767 228263.8988 156995.2895 0 200103.8923 250602.0788 188936.421 189552.8941 220100.0141 238760.3991 212437.9411 211967.1553 0 158423.5646 218816.6168 163864.9853 170610.3074 184385.0418 169582.6723 0 282432.3261 169341.2091 0 156244.7301 160378.6073 142049.9306 136714.1332 122666.0547 110224.2803 179826.7388 132105.3671 237700.2927 275750.7172 207937.8865 238145.5974 140319.2316 204334.9321 262245.9451 210743.1149 138439.3961 0 203308.2468 159161.1618 224753.9671 170406.156 173872.6522 188995.0461 206944.4557 177969.4552 188219.4897 186724.1834 76456.42538 240267.0059 236918.2383 262046.0358 213383.5996 191164.9986 191147.0335 191503.6595 190506.0241 242536.3397 232463.2804 193042.9229 0 191296.8699 134258.1189 197812.0787 243869.1959 196034.6823 230397.2961 172873.1057 179707.8635 210898.3026 90057.13865 208319.7401 223975.2746 136132.0152 163119.9478 161772.163 135020.7538 178269.3966 184719.0956 108156.6971 157348.4877 272849.7689 182129.1103 174114.8436 287231.3317 186863.1999 123880.2494 159528.2698 216626.3883 144716.401 236271.9545 112594.4986 191941.3893 166254.5164 196684.8963 101376.119 183951.7529 201250.1958 191942.4759 168427.0542 231889.5712 273372.8006 273184.9946 160072.1286 212457.7092 270483.8107 164520.9775 249617.9578 247254.5352 242427.9009 215930.9444 187387.3183 214231.4534 270246.2007 196297.3312 193993.311 199247.8969 206189.2965 149367.5444 139043.1 226290.7616 220940.7985 106273.0282 102327.9436 138200.7459 161657.1186 195123.4638 124073.6279 195054.7079 210092.0722 247647.8553 196853.6501 249263.7904 122059.1821 163243.9779 223252.1604 179567.8646 261809.1802 238416.7745 140576.4169 287344.3077 160080.8635 195519.9221 150981.8214 248876.226 178420.9064 215584.3361 112294.4733 256823.8629 176811.4706 215043.3536 175432.2474 204627.858 198260.923 221204.5339 240785.262 214487.32 265874.6733 286189.824 196473.9532 119764.5816 122420.4072 183434.6154 111872.0177 88930.80134 181924.3797 C10626;C10853;C15462 Zinnimidine;Cochlearine;cis-1346711b-Hexahydro-9-methoxy-2H-benzoaquinolizine-3-carboxylic acid M+H;M+H;M+H Multiple NA;NA;NA 262.1439 11.2 3;3;3 262.144_249.9 257480.0822 428542.8104 0 0 635634.4183 661100.1119 554330.9521 913715.3877 0 702032.0616 518568.7394 686267.2826 829022.9438 1524693.981 295208.5679 618533.1329 976371.188 319532.9266 0 0 446233.6462 425179.7786 935316.5714 698531.8044 368742.0772 0 693380.8062 1058359.484 1296527.893 0 1061802.372 499652.6766 481347.2093 629944.176 321406.659 839738.2021 870230.4975 668310.7888 1048294.605 620721.2441 833611.7791 0 696119.6929 745560.3394 468652.2725 463637.923 350695.349 0 561740.404 1148160.808 692454.0215 1056142.583 738899.4512 651978.7578 907557.9613 1058867.662 428034.3545 746267.8824 777404.1765 1029989.696 583710.5325 934761.4484 799009.3098 432175.2309 821451.6822 575045.7205 786544.6699 860791.6617 897835.6017 602976.6231 525415.4085 781939.359 735150.8962 307359.4651 628103.7176 538844.9738 610912.3655 717542.4132 818491.0779 700066.9093 680225.2375 592862.2728 1068190.753 505803.9692 854645.8443 762604.298 715630.4252 499852.9893 243736.9074 481505.1822 724184.0905 443536.3428 335939.385 583722.7718 503874.4491 122399.2727 731400.6873 382958.3705 828389.0461 577805.6905 531618.1526 552865.5397 576443.6694 874164.3282 380038.7416 1070551.186 391559.5833 716021.0669 606575.0197 778759.9601 1025773.148 734271.5824 623172.26 516758.1624 444826.1584 492335.6788 834217.4971 669445.5443 344153.8797 581808.1333 773583.8194 552507.6725 905199.2044 993417.7066 729916.233 481977.0196 510461.1181 507688.5335 895179.2788 437634.4462 754423.0457 880956.7174 329556.7979 585453.0633 593996.8755 724438.3855 782688.5264 718741.2115 619412.1747 694288.9647 1071921.002 967043.9613 644028.8278 1078423.908 520076.0515 509731.906 607447.8655 765514.9979 654050.3522 602031.2983 583875.9041 584433.8921 794352.5349 687069.1215 477533.7507 730535.9139 793630.1298 1005427.982 869499.2195 593533.1069 735837.3523 750825.4195 683433.923 780400.8102 0 587490.5044 281736.2153 349095.3433 635182.484 643814.1953 568811.6975 579201.2367 820997.2928 475206.9 934421.1498 35853.64142 705375.3234 976098.4815 700673.8049 784576.1573 1004225.2 623991.4577 1011903.881 1135267.429 538995.9342 856463.1911 445596.7499 379515.0726 290506.9638 716137.8355 640071.2246 C10626;C10853;C15462 Zinnimidine;Cochlearine;cis-1346711b-Hexahydro-9-methoxy-2H-benzoaquinolizine-3-carboxylic acid M+H;M+H;M+H Multiple NA;NA;NA 262.144 249.9 3;3;3 262.1521_21.9 0 4496645.361 29223749.78 28180848.25 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29278434.25 28228217.11 5988330.789 8767759.898 38679475.31 34850439.99 0 0 0 0 0 0 1878409.63 0 0 1740745.865 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6781371.783 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34359566.84 31747306.62 7977413.933 9383251.878 35643282.94 35172669.15 2149126.647 0 0 0 0 2306285.876 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34969300.33 33613522.68 9127050.873 9805893.164 36135032.02 35187892.19 2359884.825 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33272346.66 33613141.97 10629504.87 2610749.379 C01298;C06657 1D-1-Guanidino-3-amino-13-dideoxy-scyllo-inositol;Amidinostreptamine;Guanidinoproclavaminic acid;Guanidinoproclavaminate;Amidinoproclavaminate M+ACN+H;M+NH4 Multiple NA;NA 262.1521 21.9 4;4 262.1651_31.2 2116349.557 5884869.913 682593.5147 936218.7211 4017814.215 3548297.005 0 1118694.586 7787798.581 909127.8993 1849819.086 6288477.943 4597037.117 1981088.206 2445834.775 2200684.018 3999394.646 228144.0274 1192408.084 3147457.789 2358956.147 2270346.505 3413124.18 1923165.868 3660774.128 3627336.572 6344579.313 3878539.929 1398113.187 6177870.335 1583249.35 3126587.814 2121382.205 7230467.747 10164475.38 4136941.487 3803145.868 3952464.271 1041048.826 6793522.586 3144007.421 5702347.405 1280096.772 1570125.627 3682266.64 2951592.623 603522.0597 1994491.309 2131445.598 2757092.706 401185.6498 381042.3088 1090645.257 1217768.826 1392340.192 3934174.413 2506083.371 3005940.617 8012373.384 4257267.856 6352666.531 2628449.892 5826460.345 4809687.979 1721269.342 1456647.916 1295058.322 3139913.789 6502374.45 1831060.927 1149369.493 1963801.736 950586.4386 1287126.411 5085623.245 4225558 2760707.242 5507368.205 6351463.814 2376812.517 2797972.309 2236282.554 1754580.54 5341456.218 2573734.712 8555739.608 471129.7697 1931912.179 3469121.157 3620908.403 2092116.619 5309263.36 2820215.958 2298055.315 1907224.785 444327.0169 2047650.759 1901791.863 1131529.056 633436.164 856675.2116 1197349.284 4093705.473 5493448.343 5901113.716 3050666.537 4856418.779 651071.882 1961890.019 11379918.03 3785223.122 2004381.599 3287713.73 2062687.469 2052638.324 1979462.737 1597366.37 2975321.092 2496303.275 2148563.773 795019.1984 887617.2182 2716885.18 1667067.527 3155353.273 3612337.371 2358643.532 3609535.799 10363171.1 3142580.128 3774181.834 3674135.241 3932212.01 3447246.05 8922877.646 1953067.445 1579314.937 2378399.393 4316704.521 1923036.582 2443677.693 1949008.445 1225764.005 979153.2377 1677927.53 1847054.289 1250485.772 791453.7986 1637027.414 1213523.053 2747435.863 2243743.106 1947989.212 992835.3947 3651188.757 1632354.213 3022671.462 4109421.029 2134774.02 3472520.617 3198809.416 3459671.101 3523340.426 1665846.319 839097.6596 7230145.896 1483610.774 1501028.841 1105372.957 2206126.053 3058278.724 3379083.746 2654046.138 2322438.893 3343012.521 12274738.32 2258377.039 3060506.745 7282304.732 5465446.471 4395263.122 3808859.639 2148954.706 7684770.402 4394874.165 1841425.303 1796141.259 1247374.472 1879384.166 2778300.99 3787563.43 - - - - - 262.1651 31.2 4 262.7582_51.4 32352210.57 121048344.4 79184239.54 74666721.76 18778147.49 18904845.23 16405147.86 21084688.92 17100520.35 25753153.57 26918650.98 20430795.72 21476677.75 17731907.76 17757094.97 25206187.88 21453178.16 18846346.57 23199822.02 16762136.72 19048794.68 25714312.35 11063350.74 17680543.82 16175128.84 15894658.79 15372981.19 22123616.43 19218712.57 23076932.96 19719685.69 18921458.6 14049491.61 18569059.66 25199223.25 15170886.52 11837948.38 22275218.95 19515088.23 23417020.17 23521478.14 23712206.11 22245474.86 23440641.31 13803010.21 16725014.35 81259415.62 75439606.39 108066191.2 105504493 92502342.03 102766418.2 12789772.56 11933737.83 24014750.82 17218114.72 24532286.17 22206363.3 19238327.06 18327867.36 18670266 22478408.41 34293317.29 17995588.66 19418055.38 15203208.19 17504875.17 20563845.87 19937235.47 21976127.53 18332313.68 23921344.69 10721070.28 9721750.017 22975178.23 25297294.33 22556268.69 12462949.14 13840695.18 22506914.11 17606879.38 22076794.67 13025683.35 23014337.64 17397212.62 24075231.14 20984648.28 20221637.38 17663061.06 21171501.83 18736126.37 19787565.08 20039613.65 19997800.74 85587842.63 78868310.93 60238461.78 74991041.79 95161534.29 93676617.66 7401319.588 7839303.164 23783698.55 15762217.79 21728703.03 19321140.19 15713745.33 17016187.73 14352972.21 13834439.78 30484459.92 12360454.33 24595855.42 19939048.63 17348654.39 23494897.98 18377494.01 21906917.76 26583424.53 24237208.22 6743941.643 6483378.04 14155711.28 15265707.17 30517602.6 28434349.77 18110523.64 19513063.01 22490637.57 29104527.53 17424391.19 20227290.04 27336994.27 13226907.14 20346912.43 22400175.1 16962646.34 22673971.37 25136468.31 23064641.5 17303489.15 18111951.83 93054285.08 90322410.32 74862701.23 70791779.4 80843468.74 90944697.49 6782386.308 7406302.349 25942489.74 10763646.85 18352063.84 15797843.51 20385198.96 20266896.27 19538404.51 21848631.74 17937354.47 17875737.33 22331574.55 29829908.37 20766595.14 20613945.6 24454952.7 19188916.1 20193841.71 6762818.941 7982958.2 26079204.02 22782855.21 18753380.31 9573793.951 18868828.14 31909078.76 10892849.49 23212632.33 16234529.69 19328331.68 19981927.01 22599380.5 17520389.67 25453211.27 20847817.36 26993094.54 19019999.05 15634305.7 97122186.88 96473256.86 73073366.83 35250008.46 - - - - - 262.7582 51.4 4 262.8117_52.3 33690317.72 0 0 0 22488159.09 22372327.46 17227889.94 26184987.92 20601218.2 30677778.29 31575733.65 23769649.14 22325180.46 20100519.04 21435040.7 32889959.14 24113928.75 19386238.02 25882796.78 16583711.82 22508191.75 32386630.63 13024460.46 21851997.51 19585750.23 21776874.51 16696816.36 23715400.2 26614089.1 22135059.7 20968723.7 22936206.71 18765417.14 22009244.7 26755210.91 17080941.02 10515881.43 26167997.65 21193654.2 24731756.57 0 26409782.91 30576301.61 13491268.52 19924194.29 20754618.48 0 0 0 0 0 0 11722127.46 11896418.5 18726407.82 22411670.77 28681786.73 27760719.53 25363909.73 14829900.48 15785796.78 25068373.44 26000194.05 17689269.33 24643427.69 18361167.52 15214619.38 25349270.5 25774999.55 18199516.67 10415319.87 11909329.38 10699479.74 10438298.37 23831459.69 21542060.25 19908092.09 12514341.36 17357082.15 24693755.76 17483290.12 26937275.02 16807485.79 28511111.55 23218380.62 29468981.42 24449919.89 25960102.35 9520649.083 18490892.74 22339456.6 24841605.34 23360056.16 23156663.93 0 0 0 0 719993.9288 0 7307144.812 7834808.391 23591647.78 18021274.71 15234686.54 14498171.18 19474060.36 23023073.05 17485739.35 14804081.69 32080599.65 6767898.161 28946934.9 23337779.98 20066492.2 17093859.58 21067001.57 27904627.6 28086391.06 25142466.62 9734800.655 9977756.265 16869575.16 18307625.32 22642944.36 29825375.54 15049657.88 25541028.58 28227219.05 31737582.75 26056903.61 22557340.48 26829123.15 10660561.94 23234565.89 16686921.04 23572484.53 24740977.42 29541044.53 25113738.36 19285712.43 20493227.01 0 0 0 0 0 0 10396273.97 10758329.02 18187553.55 8627916.378 20028657.49 12963572.8 22119656.88 23534133.94 23308137.27 21736944.52 19701813.63 21850415.14 28391369.99 34890820.3 13879910.09 14433883.97 0 21605486.39 20879796.66 7770214.836 8237808.635 20062863.33 28926983.04 21279020.05 9369302.476 24024345.29 31842049.39 17520352.07 28674248.52 18757929.56 21421616.15 22732890.87 23349674.3 15557284.31 11395564.57 25234640.03 31726891.74 15197137.53 19689606.32 0 0 0 35317852.6 - - - - - 262.8117 52.3 4 262.923_12.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72227.86567 0 0 0 0 0 0 0 0 0 0 0 129969.8348 0 0 0 0 0 0 140232.6898 87477.43568 180773.4255 0 0 0 0 0 0 0 0 0 0 0 0 0 100794.5256 0 0 0 0 0 0 73649.28897 0 0 0 0 138765.2035 105596.6326 0 95231.79272 0 119299.4552 0 0 0 0 0 0 0 0 0 85276.82778 0 0 0 0 0 122130.0598 0 0 0 0 0 0 0 0 0 0 0 0 0 135829.2713 133445.8577 0 0 171820.6225 0 0 0 0 0 0 0 0 118544.3561 92411.58651 83959.42364 95813.90477 0 104916.7134 151757.1426 83822.14345 0 0 0 0 0 0 0 0 0 0 0 156260.3267 125769.854 0 0 0 0 155558.5083 0 175583.3753 182258.7683 110195.6864 97534.41761 87174.27324 188268.7542 0 164088.2501 0 89883.62993 133133.1241 170022.9533 0 164683.623 0 42795.86677 - - - - - 262.923 12.2 4 262.9326_160.2 0 0 0 306927.5717 857322.1708 1891678.519 631760.3728 2610574.312 2999719.902 2580931.996 3067552.101 2075873.598 2207095.097 1312906.04 2503261.191 1602476.054 2533597.345 1450512.969 2295281.789 2686662.537 3510622.721 4862862.085 1811190.556 3073150.041 2990616.124 2451224.943 3287898.982 2373176.816 3671518.296 1159565.322 3255070.873 2808475.685 3079004.235 3920930.38 6270007.245 3871353.513 3500797.687 3872786.251 3994313.829 5158749.937 3206529.877 2420544.041 4529005.314 3624462.157 2981250.664 3305581.002 277439.1705 284111.5283 517496.1093 346489.393 223376.771 0 830553.8114 2259688.786 2924381.765 1762455.724 3186008.43 2264243.989 2726266.147 4033368.833 1753434.316 3233865.35 2101053.762 1487627.284 79426.62701 2226562.544 1582129.89 1941296.179 1642745.212 3825559.441 3152813.652 4675149.049 2152826.001 2589575.29 4029319.692 3784377.791 3079090.426 2855407.008 3256834.632 2830799.035 2934563.574 2930310.61 3942388.845 3790900.398 4029613.974 2791452.589 1872067.417 2657037.385 3465363.814 4888254.872 3582371.866 4389751.135 2459514.879 3720408.43 244627.4575 261054.3186 0 422952.5965 361810.0614 364557.4066 1651381.692 1466758.052 1141919.366 3342063.234 2260362.892 2172438.857 2749014.59 2423682.361 3842551.581 3308471.654 2924057.553 2799677.098 4109071.031 3868590.287 2128303.386 3824344.142 2023944.573 1468018.88 2692109.018 3185788.215 2487307.799 1427204.591 1396200.389 3647265.006 2770911.197 4316233.628 4540461.261 2145831.585 4136928.28 4567653.84 4245078.257 3020301.127 2792385.566 1559640.143 4057312.314 2224067.678 4335168.98 3303197.073 4436955.607 3715318.066 1666563.704 2762100.596 311203.0462 332433.7433 404207.7477 413254.867 321156.6887 436050.8609 1010382.482 1792597.027 3090130.43 4287386.776 2645116.567 3087700.901 4248286.189 4559541.801 3697895.144 3119691.804 3742660.974 3301570.868 1932051.745 2143734.377 3736806.983 2093647.888 1377802.483 3705064.743 3759113.527 1468362.551 891799.4317 2550254.684 3175282.075 2594564.256 1947937.774 3321283.89 4558081.046 2833175.359 3866497.735 2907967.541 6323767.202 2333559.409 3145663.879 4774970.132 2628166.406 1730137.298 4324510.153 1956513.275 1806715.41 425742.3121 560384.808 578339.6068 816891.6381 - - - - - 262.9326 160.2 4 262.946_71.7 0 1250710.425 0 0 926637.6002 0 246617.5058 861105.1449 236386.1105 670302.4279 1070068.728 1494133.739 705518.6162 923972.3283 1150856.509 2427478.677 3592974.786 1868033.229 1820909.348 1767102.756 1890833.286 1100666.806 544247.8069 625569.4486 817290.1451 1159645.365 842903.0457 1643953.521 1480181.442 0 0 927919.8574 1410637.592 1382697.655 761522.4996 0 714824.2813 1012369.016 747868.7551 806348.176 413058.2668 1404124.929 2342132.311 1694062.462 927097.5201 1166567.259 0 0 0 2308244.477 0 0 0 574585.17 1616622.05 2720563.698 1744320.883 1056609.084 1478569.755 1646015.855 1488969.505 563981.2094 816602.5226 0 0 0 0 1541727.012 0 0 456198.3272 764299.2705 732589.4936 742289.4833 582227.4005 0 1406249.354 766208.8638 1008771.685 428391.0094 1078241.99 0 1960860.731 0 1538988.778 481037.7886 1322892.521 535355.0082 535272.8702 1169487.014 545685.327 2188841.347 0 1401366.005 0 0 892275.8295 590493.2186 0 0 532751.4692 461966.7492 1322274.417 1038331.721 1119151.922 603262.471 0 0 386806.3752 0 1950734.812 2022447.559 0 1945959.098 901132.6767 1717127.273 1666435.401 697547.1632 684616.4653 683572.7548 651897.6187 819126.7897 751509.157 1093435.06 3637925.262 2376381.96 776546.5557 739482.0418 1700801.247 2879119.579 648550.4686 1594847.718 1227064.54 562885.4837 795216.5244 1338728.775 1256462.671 0 1204976.931 431446.7437 644781.0877 693914.357 0 0 0 915959.0799 0 0 790862.2817 567607.5866 1343391.425 0 0 629959.6648 681712.5826 604040.2607 0 1318876.22 2596150.474 1241526.348 0 886595.3998 0 0 0 1047871.351 1537346.677 545025.276 380820.5712 1168007.259 3198326.055 1438799.026 553271.8342 2317141.019 1606053.2 0 1911373.617 1465498.661 1284228.478 1971570.136 612066.6797 990989.3707 1034726.335 698215.9842 623212.9401 788327.794 671436.0524 0 0 900250.1642 451898.1006 - - - - - 262.946 71.7 4 262.9461_16.6 0 0 0 0 59034.11139 47661.45834 68115.07538 68846.81353 231408.8542 68026.61251 120707.1975 96901.00459 0 66473.67186 71367.17077 90313.5808 104806.5808 96228.68677 96012.25875 88003.53151 99704.44301 128448.5332 109470.6326 70730.90575 76836.29036 87737.80908 0 108805.9927 150937.0188 74682.35856 0 88832.07809 108027.742 75304.71432 81504.68187 0 87224.83571 76389.63632 81858.3108 66560.13179 95668.75575 77057.50317 88665.83466 84488.38426 94244.00281 101595.4342 0 71109.7939 79436.98746 106687.563 243190.2321 209891.4457 0 85938.03928 91322.10706 124284.79 108839.9518 164992.2254 99819.99645 68288.18547 0 0 96364.32225 0 0 0 0 81640.33747 82200.21506 103683.1961 67387.33977 0 69005.50101 78314.68223 40856.83665 0 83855.52458 66873.89751 88034.7057 96471.7869 100855.7258 81363.05212 0 0 66408.88069 0 47524.9523 70364.95103 50886.87133 45641.00398 62496.37113 65678.51904 115087.0537 61921.23621 96806.12139 100846.6598 0 191010.1675 154861.1061 147397.806 58267.51237 80033.11667 0 76785.6145 65265.49871 76249.67278 0 0 42644.88041 98148.50083 83508.01323 99575.73995 0 113324.0992 94248.17456 98194.20129 94646.18399 81190.86158 54227.59198 41764.93888 81896.58742 67435.85495 0 56384.0996 166084.5843 183227.5182 73563.31683 106584.8052 121235.5408 128765.3142 135962.7207 121701.9624 83041.5916 88853.02789 71432.56764 81903.23476 69910.88091 0 57117.79966 71311.53067 69045.06498 59447.96902 110427.5212 0 0 171787.4615 114323.1052 0 77470.71092 78893.59211 68167.682 55337.74443 0 74492.91095 65025.07321 49803.78832 0 78403.7384 94604.34966 77714.39933 0 0 88907.29951 0 75499.48317 0 59942.29314 73183.39536 76456.70801 157761.1835 111858.0226 0 66421.47068 77940.55894 84397.25388 120859.2513 94776.97022 78084.59994 201589.087 89479.84343 71312.00555 121833.8144 77881.87557 116912.9852 150538.3657 99774.20213 107689.7885 101105.0571 0 0 98926.34176 - - - - - 262.9461 16.6 4 262.9509_79.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364085.5727 0 0 382522.3272 0 0 0 0 0 768002.4684 0 551313.878 0 285721.5304 293371.566 595015.8146 0 532980.2598 1352428.54 546142.0607 585529.4169 0 0 0 0 0 0 485849.6435 651094.1088 688813.6035 793059.7706 620250.4576 0 593324.647 506830.7843 0 0 0 0 0 0 402485.782 475626.2437 0 681027.3781 0 683303.1476 0 872690.53 708294.3696 0 917262.0419 0 0 664867.3167 638670.0907 663709.5696 0 0 738756.2506 0 450965.9664 454365.4932 0 0 0 0 0 0 992101.4278 0 545499.3606 0 584650.8484 0 0 0 0 0 0 785678.0854 503108.3633 0 0 0 0 0 0 0 0 0 426998.6317 0 0 0 0 551619.6296 0 0 0 0 0 0 0 0 0 0 0 0 602246.1139 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 777376.4889 0 0 0 0 0 0 - - - - - 262.9509 79.8 4 262.9684_127.5 0 0 0 0 1512097.28 0 646279.8695 1281223.203 1594127.748 1065256.001 1891773.301 1840567.535 0 1042861.173 941453.7845 1217138.348 788981.1026 1111090.262 1813721.221 533687.485 1413503.365 1422143.148 1119856.364 680445.8896 1033467.614 925396.5508 0 1238796.625 1428174.158 1993898.413 1363977.805 676828.2985 1838635.358 1735218.077 1344103.62 0 1631268.013 1158369.85 1079171.95 1433547.667 1435061.095 1732817.344 1227914.208 1711909.371 0 1573322.46 0 0 0 0 0 0 0 1102208.02 1521335.554 750201.6163 1084056.837 0 1175290.709 671290.4125 0 802395.7023 1257004.813 2071057.262 0 1071160.702 799549.2185 1899012.445 1613468.414 561253.8991 1743778.566 1353599.459 646204.6533 563217.8686 938184.24 2032212.455 1361195.087 875606.6398 908669.2268 1011885.857 1057690.265 0 0 2666039.939 1243880.959 0 980943.4313 1271405.519 1059145.412 1727414.725 0 1301252.518 1712693.711 1794579.23 0 0 0 0 0 0 333423.8539 275343.4883 0 909221.9595 1681533.32 1218771.597 0 915504.1796 1202861.556 0 1738325.283 0 0 1792441.733 886495.0057 1184874.762 1217115.558 1298563.726 1720862.938 1421860.957 295958.4898 0 0 1070811.456 2051449.781 1971277.91 1472264.543 1656057.476 2496136.246 1558509.861 2326251.284 0 1016931.529 1171923.13 1366535.441 1129779.065 619503.6292 0 1421841.961 1413928.099 1253877.497 1345170.455 0 0 0 0 0 0 0 0 980955.3432 0 0 0 0 1869940.507 1655073.557 1910136.948 1205995.82 0 0 2029386.023 0 0 0 0 0 0 82176.60286 2290303.873 1184583.013 0 0 1053781.274 1645142.295 0 1868240.803 1140264.224 0 1412089.752 1756718.963 1316097.356 0 0 890133.5315 0 770232.6382 0 0 0 0 - - - - - 262.9684 127.5 4 263.0026_54 0 17371927.63 7050175.396 6956074.665 5844141.111 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3820019.386 4041148.723 13239070.5 20965185.57 10501970.54 11388034.46 1056603.976 1227862.547 1261456.978 1105623.726 1370487.54 0 1361705.524 0 0 945715.6162 0 0 0 971079.2216 0 1220623.837 0 0 1340592.538 0 1263845.931 1192309.172 0 0 868146.9904 1242078.26 0 3020098.395 0 0 0 0 983962.4873 0 0 966766.0076 1032157.732 1042214.713 0 0 1235758.569 1181397.287 6754036.947 6947832.148 13274302.51 19759731.2 7390267.452 5510281.77 769453.2844 816065.662 0 0 0 303691.2331 0 0 0 0 0 329836.7352 0 1422572.218 1598342.735 0 0 0 931309.3491 2384332.707 881449.2667 1211079.905 0 1550592.604 0 689023.1772 827107.4361 333513.5257 0 0 2626729.951 0 0 349016.9874 0 475330.9558 1194025.02 702118.1005 0 879473.6148 828733.8225 790797.7581 8435420.681 5301085.656 16513440.31 17731048.99 5153972.054 4722582.373 923438.7445 977601.7707 944276.1386 0 825120.7161 6209026.88 435745.2796 1039407.182 517983.2524 0 693858.074 9790136.762 0 705163.2679 0 0 0 676517.4675 0 1103035.46 925894.6958 879019.5455 1593447.95 0 929448.7709 2776677.73 3874045.37 0 1315703.945 5088623.127 7648864.028 902057.6804 961448.4769 0 977973.3535 1558853.005 0 1070342.462 1044412.766 4189738.899 4282206.408 17329744.94 2480637.204 C02287;C06640;C14238 Hydroxymalonate;Tartronic acid;Hydroxymalonic acid;2-Hydroxymalonate;2-Hydroxymalonic acid;2-Tartronic acid;Bis(4-chlorophenyl)acetate;DDA;11-Dichloro-22-bis(4-hydroxyphenyl)ethylene;Dihydroxymethoxychlor olefin;44-(Dichloroethenylidene)bisphenol 2M+Na;M+H-H2O;M+H-H2O Multiple InChIKey=ROBFUDYVXSDBQM-UHFFFAOYSA-N;NA;NA 263.0026 54 4;4;4 263.0082_63.9 22908191.76 3043339.806 8110362.587 8119557.401 17889332.88 17462992.08 19570295 21713486.48 20921755.37 29628619.3 32340356.41 30660081.25 22372972.54 24597445.43 18040678.69 22061852.04 14670676.63 14759544.9 24701682.44 31448935.57 32957640.71 20309891.31 18218996.77 20720922.36 17523539.3 16625329.13 19925471.81 34140628.04 21924864.05 21530713.31 21422024.12 23038109.65 15860178.3 15781701.47 21574276.42 32034987.87 32285921.87 19813053.18 20291051.02 19943159.33 19950880.29 17329079.76 25271509.47 24316129.5 16638597.67 17286746.48 7785756.925 7623262.126 1323571.079 2045798.176 4693235.963 6282239.099 14832385.48 16247847.48 19777315.33 23655658.19 21543578.81 20539576.88 20632133.26 38959014.08 22454007.47 19677552.41 23006713.15 20324606.54 25912274.17 22437489.21 27167610.52 28757257.5 31760327.3 26104517.3 18498907.16 17828768.36 14867835.58 15065937.3 23262191.27 27629071.88 15669669.61 25194181.72 22845344.15 18514755.18 23185066.88 22514880.68 27556972.33 21358244.66 20554113.17 28062769.69 24645953.18 19766960.31 24097712.45 26415017.49 20489731.64 23110445.09 19118982.05 18257803.18 5511040.549 6450773.335 2337612.621 2338208.952 8296681.423 9027461.751 15730971.14 15140801.72 28333632.03 18724664.1 18595476.18 18961607.61 27743805.24 19227478.74 23131867.22 19092571.25 4620585.446 32988657.4 20874253.77 30268912.68 20176487.55 20740812.01 20781394.22 28137150.49 26250712.34 26653809.61 14734701.84 15913570.02 30474592.12 17317209.22 21649157.57 26355932.49 23862956.57 16696164.14 22421161.55 24796412.41 22987701.22 20174567.52 24903060.4 22506545.56 29968926.42 25438455.26 28469247.17 23243601.24 29410832.84 18287421.06 18887035.79 19140282.09 7828609.511 6753590.648 1892441.742 525371.6194 8289452.971 8355804.724 14640058.36 14873039.2 22979742.11 21118358.59 19809217.89 21083224.49 25103076.54 20894801.84 17791473.48 16428529.24 24447642.09 26035867.49 20138601.05 29844936.7 22827829.09 19162058.73 21565889.64 23016005.34 23161769.52 14549051.55 15029183.73 18966609.67 21122347.16 28625796.52 18920805.35 34457094.26 27187866 26932058.4 25094971.38 23714336.04 23633740.29 27442687.34 30310257.91 24893365.9 20475692.86 30499778.64 22052000.19 18220541.11 18614051.21 9355493.36 8747161.46 607045.0844 25577200.69 C11811 1-Hydroxy-2-methyl-2-butenyl 4-diphosphate;(E)-4-Hydroxy-3-methyl-but-2-enyl diphosphate;(E)-4-Hydroxy-3-methylbut-2-en-1-yl diphosphate M+H Unique NA 263.0082 63.9 3 263.0151_60.6 0 0 0 0 0 0 0 0 3091399.325 0 928048.674 814597.9347 0 0 0 0 0 0 3172684.021 972478.8239 0 1639940.963 0 0 0 0 0 827487.331 569360.9308 0 0 1411420.238 0 0 0 0 1081127.845 0 1770113.181 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3691219.069 645269.9746 712459.4115 0 494524.4432 2327814.921 0 0 0 0 0 0 0 863547.4074 899298.2543 0 476875.2909 0 2139967.904 405765.5674 0 0 0 0 0 651058.0905 0 0 0 602199.8228 0 0 0 1292022.324 1157047.632 0 0 3305955.25 0 407061.4577 0 0 0 0 0 0 731435.2046 0 0 0 0 459032.4039 0 0 0 0 0 1659103.108 0 824120.5657 1885597.204 0 0 0 2750834.268 874369.6056 1749620.602 0 0 0 0 0 0 0 1225543.513 0 1114980.14 0 0 0 1781682.126 0 967520.2765 0 0 0 1475439.544 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5217213.453 0 0 0 0 0 0 0 0 0 0 0 0 503415.4232 0 0 0 0 2041795.776 1483798.443 0 0 3747336.036 0 743025.7845 1454310.133 0 0 0 0 0 0 0 0 0 348913.5238 C18979 Demeton-S-methylsulphon M+H Unique NA 263.0151 60.6 3 263.0269_57.9 0 0 0 0 2592283.152 2499780.6 0 0 905464.5926 2146400.53 5072476.222 10101993.24 19288263.23 11226404.16 3306021.696 5199097.195 8290968.634 0 0 6024739.056 3567860.239 0 3127321.083 2947783.859 2478873.297 2637953.824 172328169.4 15347379.85 0 6134150.882 3930684.683 1066164.907 3052198.349 6725386.909 0 14694181.17 16226265.75 3019123.1 0 5045998.158 0 18221702.49 0 0 1720843.013 1584938.768 0 0 0 0 0 0 3777318.158 4474335.978 8819702.951 1057963.484 0 6449996.177 1367597.865 60835851.1 1620371.361 3552028.381 0 10178502.98 0 1538427.13 0 13780973.78 21968464.29 26149142.67 0 1214130.199 3515463.799 4901697.314 15286782.03 0 0 3945329.634 10177594.17 16851373.83 0 6376446.857 8649201.59 13958126.4 0 27580029.7 6906695.402 12044989.15 5710467.647 13380990.21 3982597.522 20205638.96 6429817.701 5899324.369 0 0 0 0 0 0 4306348.601 4413537.809 6654809.313 4499078.696 5774144.508 3218475.991 5002292.828 3153311.24 4445462.131 222658926.7 3837901.871 5912071.073 4691338.414 4755515.341 4609954.09 4488653.253 5510915.235 5440628.495 4510971.614 5160641.901 4482349.199 4391564.005 4238929.965 5317693.066 5357387.866 5265820.287 3673065.878 3611819.177 6052118.18 5885498.154 4419868.986 5916892.252 6843770.45 5113573.502 6259644.469 4445888.409 5914555.596 4525401.028 4389309.595 3783803.555 4845180.942 4747926.853 0 0 0 0 0 0 3690514.489 3456168.796 0 0 2539203.472 5048145.144 15244719.91 5648764.584 1559855.911 20297698.79 12169612.62 5063287.363 5979664.036 5048592.293 4003531.518 0 0 14550058.39 0 2842802.072 2840992.251 5751605.315 6624162.801 73942290.67 432968.9931 17378652.16 1171493.569 9699350.749 9793728.902 11434673.72 0 16166697.26 4398931.504 8263406.759 5282554.513 8907485.261 6966086.031 6452853.796 7990447.77 0 0 0 0 C01273;C03837;C07733;C10300;C16811 2-Hydroxy-6-oxo-6-phenylhexa-24-dienoate;26-Dioxo-6-phenylhexa-3-enoate;4-Methylumbelliferyl acetate;223-Trihydroxydiphenylether;Aristolindiquinone;Baldrinal M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple NA;InChIKey=HXVZGASCDAGAPS-UHFFFAOYSA-N;InChIKey=USIUVYZYUHIAEV-UHFFFAOYSA-N;NA;NA 263.0269 57.9 4;4;4;4;4 263.0475_111.2 0 0 0 0 634237.1994 609628.4298 0 0 0 0 2107369.376 0 0 0 0 0 391622.4474 0 0 0 438762.7052 1138826.232 0 0 1895512.766 2011893.384 0 0 343034.601 0 0 0 0 0 0 0 910148.1316 269222.155 0 1136839.175 0 0 1577144.094 389005.9329 3506953.671 2762524.294 0 0 0 0 0 0 0 0 847938.443 0 0 0 0 0 0 0 1297828.823 0 0 0 0 0 0 0 0 0 866677.0863 896837.1803 915487.1762 0 1028712.207 698222.0125 859059.7146 1154791.498 0 0 837414.523 1173438.585 0 0 0 926200.2236 1006952.181 1335213.874 1036727.619 1123499.453 1846543.494 1681856.807 955951.9964 886773.8581 0 0 0 0 266205.1274 135734.3185 101249.3325 0 1016343.976 0 1070834.788 908507.5114 717385.232 0 0 0 505403.0791 896798.1549 0 1167871.302 0 348561.1556 1216393.69 988883.613 209737.1436 150289.7681 1925962.081 1040352.344 2247297.11 1118931.942 0 1446316.915 2674757.753 1057740.667 3018468.514 426712.7658 2864909.485 521793.8649 2773588.842 1242564.857 1394531.462 2087569.158 2533614.783 3104290.31 3211156.779 3029693.148 0 0 0 0 0 0 0 60506.12096 1776816.509 0 348373.5714 0 1659853.385 1891930.642 1620245.367 1095245.775 0 563385.5258 3256096.632 3072568.986 1711961.853 0 0 1551466.338 1127461.119 43651.77233 61164.50521 2767458.208 3177450.482 0 255375.3042 1389678.339 2844248.985 2935584.107 2467638.788 1147876.999 2209553.398 2140249.966 1736835.154 1515542.514 1311266.607 1081321.328 2173238.33 1903873.35 2182595.66 0 0 0 0 C18594 Bentazone-sodium M+H Unique NA 263.0475 111.2 2 263.061_74.5 0 0 0 0 0 0 0 450843.5081 0 0 0 1877972.202 7199585.756 0 540058.8397 384238.6012 1925387.896 1006007.419 0 872084.4025 0 0 3921611.39 698962.9436 0 0 0 0 786435.4329 0 0 0 497471.0726 1400150.793 0 0 2828603.259 1647854.295 0 0 0 899040.955 542685.649 0 0 0 0 0 0 0 0 0 1134739.789 714689.8793 0 1436034.116 733658.0661 610423.5018 529380.1522 3514338.755 553644.4497 534564.7882 0 887647.7517 0 492981.389 0 2215667.742 0 1288331.634 500968.3842 0 910075.231 999920.189 1156213.51 0 598762.7377 763187.7593 615726.6294 707523.7197 1201591.553 691696.9502 1277897.754 1223084.074 0 11905363.79 0 517822.9193 554421.7281 0 595245.8543 695114.6713 603389.3379 530903.4642 634512.776 717273.6579 0 0 0 0 205881.9348 171516.2608 0 0 6983659.591 146349.3185 0 0 0 0 0 431671.062 0 437445.2942 499117.3491 1939031.744 0 376671.5705 310225.5001 803249.9997 184959.3902 0 1356777.046 1270638.201 5595713.286 983824.2083 142206.185 288459.9158 6467607.743 5496850.255 422674.7033 1100851.111 4068393.001 0 1874677.431 137729.4388 161690.5298 0 0 1001590.013 427198.9753 0 0 0 0 0 0 0 0 218471.7558 0 0 0 0 1697165.871 134895.4963 0 0 4730656.587 7537874.789 0 0 0 0 0 1527056.028 0 225901.639 0 805278.9207 3991155.393 0 330726.7376 2651314.058 1453487.296 0 1205947.132 1595620.649 0 1049708.495 2562974.035 0 212945.4971 2021458.853 721210.1223 597671.6802 0 0 0 0 0 C04078 Methylmethionine sulfonium salt;Methylmethionine sulfonium chloride;Vitamin U M+ACN+Na Unique NA 263.061 74.5 4 263.0704_79 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4635571.398 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 932294.1622 0 243893.186 0 0 0 0 0 0 0 0 536774.9848 0 6399394.654 0 0 0 0 0 1203932.591 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8609399.977 2059393.959 0 0 0 0 0 0 0 391845.5323 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1839643.166 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 725906.0426 0 0 0 0 0 0 C10019;C10199;C10258;C10314;C10527;C14221;C14241;C14290;C15204;C15570;C17857;C18570;C18599;C18840;C19896 Apigenin 74-dimethyl ether;Apigenin dimethylether;Afrormosin;Flavidin;910-Dihydro-5H-phenanthro45-bcdpyran-27-diol;Chrysophanic acid 9-anthrone;Chrysophanol anthrone;Chrysarobin;Sayanedine;6-Hydroxyflavanone;4-Hydroxyflavanone;23-Dihydro-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one;7-Hydroxyflavanone;3-Hydroxyflavanone;Dihydroflavonol;Acetylatractylodinol;Chloridazon;Coumafuryl;Fumarin;R1128A;4-Hydroxyflavanone M+H-2H2O;M+H-2H2O;M+Na;M+Na;M+H-2H2O;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+ACN+H;M+H-2H2O;M+H-2H2O;M+Na Multiple NA;NA;NA;NA;InChIKey=JSDXTLJPMLRQOB-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 263.0704 79 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 263.0738_68.2 0 0 0 0 42978990.28 41778977.82 13177872.14 14763709.28 18396358.41 32153430.08 15599136.34 48761332.12 33414583.41 24938491.7 18204581.42 28067499.56 40281839.47 16262489.99 16746375.92 16216575.74 25211190.95 12837829.02 20887884.15 49542699.52 29175518.29 35486504.65 25859391.13 43358000.97 16271912.59 40746643.36 60039309.15 31772185.87 28417237.76 35806548.77 16780854.77 56558364.3 112820409.8 52645844.82 9532051.648 43097827.68 13968054.23 57707108.9 11192492.12 16696855.51 29579605.7 34775209.4 0 0 0 0 0 0 19786487.77 19536505.51 15830027.83 8513672.61 9719537.198 15479212.09 15164659 41103957.52 14089960.56 20633884.75 33694608.08 20102509.23 22541333.87 16883589.5 16389964.15 18198473.83 55685924.24 77151524.86 10933221.92 41794731.26 18098846.09 18158513.94 103233975.6 31855532.24 28795575.05 19265421.7 40563804.83 44645135.24 48221049.42 48975458.27 33548397.79 47801934.75 7542914.843 65475523.59 42586573.29 23899312.66 16908610.04 38099118.29 10278285.6 25574383.43 36289710.72 35440454.47 0 0 0 0 0 0 17205980.99 16559841.45 38086028.54 22952639.91 60121071.76 18167030.03 23511433.47 8590653.405 9371437.423 79822929.92 24961878.27 5370794.65 32751068.9 34134120.56 86785555.83 18238184.07 23617142.62 50846923.15 14462120.37 11736461.95 15724436.43 15865958.46 11608318.78 27045339.78 38018158.5 22376912.29 13513791.94 16876202.02 42319209.56 40034715.77 29093191.72 26175682.41 73808610.48 37201539.24 55742428.47 45608484.49 27871635.7 23776097.18 7082650.705 69051666.71 32846293.77 31487001.79 0 0 0 0 0 0 22522661.54 22683925.46 36359569.83 20693132.73 22455707.96 31238816.8 29701398.65 23806157.88 23760470.43 29706542.7 22417738.32 46070570.02 27670637.3 27813818.09 29129434.15 18094757.52 18405189.33 36017292.15 16042749.14 20738385.25 22459557.84 27035564.6 32585290 18289346.7 16747710.08 35500933.28 34949411.25 149482739.6 29919898.84 31464559.53 18984033.87 34887800.21 37124921.67 34010545.57 20149969.35 24076191.71 46304404.71 32197253.49 31600718.03 0 0 0 10921545.53 C01796;C02022;C02045;C06463;C10019;C10199;C10527;C15587;C18599;C18840 D-Erythrose;D-Erythrulose;D-glycero-Tetrulose;L-Erythrulose;L-glycero-Tetrulose;D-Threose;D-threo-Tetrose;Apigenin 74-dimethyl ether;Apigenin dimethylether;Afrormosin;Sayanedine;Purine;Purine base;Coumafuryl;Fumarin;R1128A 2M+Na;2M+Na;2M+Na;2M+Na;M+H-2H2O;M+H-2H2O;M+H-2H2O;2M+Na;M+H-2H2O;M+H-2H2O Multiple InChIKey=FMAORJIQYMIRHF-HERZVMAMSA-N;NA;InChIKey=UQPHVQVXLPRNCX-VKHMYHEASA-N;NA;NA;NA;InChIKey=JSDXTLJPMLRQOB-UHFFFAOYSA-N;InChIKey=KDCGOANMDULRCW-UHFFFAOYSA-N;NA;NA 263.0738 68.2 4;4;4;4;4;4;4;4;4;4 263.1116_87.6 0 0 0 0 1078979.918 1283423.087 2241423.805 11087109.65 13127025.45 30614093.14 23806164.36 36580070.59 25135600.51 18215767.77 16144233.59 18692811.71 24813184.71 5356512.402 8764512.686 3302685.846 8515302.905 22766027.95 15874436.81 15975458.87 1883785.735 1946885.583 7356240.949 13463438.34 20887539.92 10844219.49 17513349.93 9805257.959 20072161.46 12768122.62 9012714.138 29581390.34 26757904.86 15044022.65 6001289.552 12112976.1 12912236.75 27969440.54 25422518.27 15212256.8 1858105.224 2112596.977 0 0 0 0 0 0 790466.6873 793538.5213 14497088.34 10814430.89 12057714.29 12822711.44 11643522.27 20354221.42 4499843.865 11685411.65 8258480.895 14382738.6 10478603.21 7463922.814 2734462.414 25570883.54 10051169.85 19373738.91 9477736.296 17986349.45 1025947.26 1042243.355 18972605.13 14777164.43 18971963.97 10298181.81 12251184.83 22459999.33 14751660.3 10839386.73 16865686.89 21288224.43 15718309.95 50036029.02 22394104.92 22794719.79 11221091.19 31215142.91 14834921.74 20170196.47 3746956.273 3695012.171 0 0 0 0 0 0 760402.5692 713121.3929 9367501.298 12597586.61 24347197.92 8119636.862 15587849.22 9670679.758 12260937.85 12081741.26 21090313.27 4056699.468 23029638.46 18814165.59 15460136.22 7474011.623 19953031.54 12879118.07 18571176.44 29025039.3 702762.4853 708874.4684 11457777.41 11562472.74 16727300.26 16584798.34 11565284.72 17417507.16 43243937.95 30437045.63 33810322.72 23951149.78 15942233.11 7187530.659 26667707.01 11239641.54 15327592.55 15081277.62 10300558.11 7685854.764 2236580.032 2257285.463 0 0 0 0 0 0 1523325.017 1515660.397 14637152.71 4446727.999 6552892.227 5785955.015 11671501.28 20666117.67 7537037.167 24612750.62 12353736.03 12055551.94 19081972.54 18359364.25 12958791.68 13394508.29 13612924.14 19833229.46 12137282.86 1482540.076 1510680.845 17173929.07 26618222.69 14523200.19 7958441.322 24023647.52 38250162.12 39542955.49 22140114.13 11787814.18 22164183.41 25607387.04 16104340.04 16394186.39 16990781.49 10478288.42 25270099.74 2709700.286 2998166.422 0 0 0 0 C05380;C08309;C16623 Nicotinurate;Nicotinuric acid;Nicotinylglycine;NN-Dimethyl-5-methoxytryptamine;O-Methylbufotenine;Methoxybufotenin;5-Methoxy-NN-dimethyltryptamine;3-2-(NN-Dimethylamino)ethyl-5-methoxy-indole;Isonicotinylglycine;Isonicotinuric acid M+2ACN+H;M+2Na-H;M+2ACN+H Multiple InChIKey=ZBSGKPYXQINNGF-UHFFFAOYSA-N;InChIKey=ZSTKHSQDNIGFLM-UHFFFAOYSA-N;InChIKey=HKCLSDCBERVTCT-UHFFFAOYSA-N 263.1116 87.6 4;4;4 263.1172_40.3 0 0 0 0 0 0 0 0 6181042.717 657992.5593 0 1416556.971 5039204.078 0 3529635.605 4167147.057 0 0 0 0 3982143.572 944042.6054 0 789592.3187 0 2964439.387 7320650.351 0 0 0 4403186.833 0 3085038.719 5897448.116 0 1160525.356 0 0 2714460.503 0 0 0 0 2344192.774 0 0 0 0 0 0 0 0 0 4716946.476 2961299.899 3895558.752 1721744.824 0 0 2878485.865 3751112.14 1241431.516 0 1891549.094 2228458.523 0 1864929.654 1072954.794 5541663.265 0 5296048.235 2740631.109 3667672.568 1620062.516 1107524.056 1457598.505 6776251.422 4517963.515 0 6216038.499 2108809.627 6347459.61 0 0 2413694.261 9306964.978 0 0 0 0 9312831.712 1943303.234 2018191.067 1701330.973 0 0 0 0 0 0 1312302.607 1480786.686 3093159.035 3766276.94 6449025.254 3057759.337 5154840.426 0 0 4578713.743 2710690.181 0 0 2845509.479 4405719.955 3673607.45 0 2020161.027 1771987.19 0 528161.8675 2740563.83 3124445.828 8573321.302 1847488.537 5005861.249 0 3047179.077 1929353.299 3274945.565 2352032.324 3998323.143 11370137.05 0 4823379.836 0 2773612.551 0 0 5469963.922 675118.4757 0 0 0 0 0 0 0 2736176.203 1613079.075 0 0 570476.7476 0 0 0 0 0 6598415.28 4129183.536 0 0 0 0 0 0 9413883.429 0 2226717.004 3434760.392 0 6460942.654 3064816.105 0 1338490.942 0 0 3956766.304 0 3633789.081 0 1378849.274 0 1909150.743 0 3190521.306 0 0 0 0 0 C19287 Oil Orange SS M+H Unique NA 263.1172 40.3 3 263.132_57.9 0 0 0 0 0 0 7904009.171 3843905.308 6119594.682 0 0 0 4305520.484 0 680738.0183 0 0 0 0 0 0 0 0 0 0 0 4794453.947 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13176854.15 21702664.81 708580.0677 800411.3505 1446254.08 5748371.221 409842.816 545063.6206 959643.5285 1170344.158 968179.0428 1642951.017 0 949445.7274 0 5485914.283 2393402.296 5807753.484 3104020.997 1296534.627 4456908.371 1040456.897 730050.0795 640307.7188 2987653.303 0 685905.8237 3798278.214 982665.525 2272830.82 0 374271.7778 1096825.037 1017634.915 675070.4094 3131705.365 0 776935.5777 4197746.059 0 643306.3327 987119.8599 1649900.721 1138626.342 4841267.63 12022249.79 0 0 0 0 1021619.072 302873.031 0 1270953.35 3258216.667 2022395.08 967601.4019 2351597.201 2465180.037 11903702.35 0 0 0 134845.2309 1044599.937 1234083.628 997074.8824 516584.8936 2147320.607 0 313678.8283 845603.4396 506704.7268 1831253.343 0 0 0 6936600.665 0 0 4725309.223 387124.8875 7651720.045 4732187.64 0 0 0 96264.86319 0 12839976.99 0 3513144.125 0 0 0 7520058.122 0 11859070.28 720033.8709 446473.1219 407358.3956 0 7948903.95 1364989.492 1943494.618 0 0 0 1056831.081 1928461.746 0 0 0 0 0 1357857.413 1305784.002 874438.9357 567847.8649 0 0 0 987966.1948 0 0 0 0 3592816.063 0 640029.9446 0 1428470.118 0 925187.3411 0 581867.4494 720830.6648 0 0 0 0 - - - - - 263.132 57.9 4 263.1369_63.3 0 4284783.991 0 0 4639153.762 3871709.979 1922762.712 1499630.753 20760809.36 3522069.219 2705723.751 7449575.146 5484166.159 2550909.373 2197719.379 2774021.205 3513506.137 1193192.237 2997636.322 1503008.655 1298815.809 9443189.54 2210293.486 5579454.441 3816970.182 4258747.799 6740300.464 2821726.516 2632837.298 7419375.873 5006182.769 6444168.058 8108527.968 6697836.55 3960006.608 7799167.987 6401596.527 5261179.346 2021278.446 10727257.26 4067802.338 6926301.412 2190697.207 4927503.981 4779942.268 3698895.647 0 0 5389143.976 3683586.546 0 0 2603980.955 1706678.264 2665301.887 1855556.85 1737885.805 3142016.493 2710354.343 3721264.694 2391270.587 3206025.187 7946753.414 4642547.656 3786370.339 2572701.995 1307201.575 5938898.525 12557626.04 6267808.157 2935277.737 11785815.42 3855171.073 789681.3442 12850466.54 11855403.63 4717716.304 1425533.59 2490176.777 6922201.2 3862417.481 5406551.259 3739071.701 12012438.39 2213664.969 8428928.499 4230266.521 5617323.525 2498339.489 6724961.102 2327590.045 4589713.853 4308002.967 3582699.31 0 624674.7857 1473049.984 2258747.714 0 1371480.469 1808331.171 2659671.512 6741034.162 5891257.614 6434152.055 3469659.939 4640304.559 2848312.465 2686599.185 21667238.46 6543468.032 4833362.573 9121230.36 2324889.8 3346486.799 2480572.666 2708846.139 3522720.276 4015600.42 3743707.286 1665937.522 2078414.142 2659115.958 3373842.664 9197629.743 4633883.411 4904805.478 7504708.144 10199784.65 4465215.328 4973857.597 4444193.59 6979328.36 2975663.788 9760872.514 3441035.347 2641763.529 3815264.875 2180969.53 3671329.333 4971474.015 4046895.015 0 0 1982370.957 1066382.889 0 0 3118449.438 556728.0438 3980075.318 0 2996731.359 2158836.85 4859297.744 3814608.295 6499577.464 3431574.301 3081097.905 5145571.811 10560196.71 4968469.382 5620382.992 2431202.275 0 8255074.284 3124270.349 967253.9498 320991.2337 5498129.656 7427560.674 3292090.574 2374353.991 5255262.207 5064217.913 13549865.04 5343725.664 2064909.931 8283410.553 3296906.963 4929243.078 5084047.596 5491102.586 11512379.41 8835518.821 4117127.936 5106303.805 0 233140.939 1033032.259 0 C07807 Pirbuterol M+Na Unique InChIKey=VQDBNKDJNJQRDG-UHFFFAOYSA-N 263.1369 63.3 2 263.237_113 619156.0274 770186.155 1366579.054 1039614.904 808244.6561 506946.5974 340044.0383 554532.8549 1205569.642 640171.0478 808686.0378 1126081.546 913326.324 604416.4457 1074538.67 621050.1785 743525.9852 664775.3161 598832.475 601542.2422 622158.2584 968329.823 919640.559 568134.5133 1179185.821 371902.3056 620039.686 1014045.207 882256.5154 1050863.423 329495.6429 464465.0281 729107.5169 168831.8154 957339.4489 553606.2219 906123.9538 761838.1024 566893.0341 628974.1585 594412.3911 893992.9707 822028.06 647449.5183 519592.675 724413.7704 1114444.17 1034820.288 1860430.245 1584075.372 1939127.148 1450746.125 1169326.319 1060992.759 1031781.712 451966.8427 504173.5056 1092132.698 1151519.741 1011250.848 1386184.145 1064452.678 974323.8969 1256290.307 458755.401 934250.6196 895583.805 942819.3321 694896.4397 705022.3673 463702.027 808425.4171 656780.2574 836514.3826 233864.0502 544542.2443 453829.5917 697458.8946 501005.355 540219.4445 681622.1707 557457.2591 553555.1559 488626.8709 336627.8292 528870.0385 710127.1322 221675.9371 360746.5339 551383.8513 391208.9263 517409.8346 622980.8314 578791.5772 738867.1198 726597.0834 1231650.516 1123020.677 1353405.419 1655269.938 1141486.534 452071.071 835082.376 767249.6507 672811.2778 963589.5404 942960.3679 1481091.813 944747.9852 1270240.418 615347.8567 658369.6356 765165.4814 595961.3201 452225.4539 717995.1503 557386.5996 812787.7246 992732.2465 936602.8209 669294.6695 368471.2579 711629.7864 720280.1151 460567.9939 1032101.355 906628.5966 668327.3335 0 528132.259 314120.1671 629237.6776 680426.8501 720051.9606 1093258.974 801976.0351 509682.2795 712307.4102 749437.4779 879595.4646 689374.7078 702938.4193 856062.8185 1138064.217 1011818.078 1049108.846 1304338.31 735695.0803 1152164.652 764331.7247 830557.5874 750240.7191 763351.1035 728180.0909 589574.9456 738539.0857 755745.8282 424407.9838 613752.6322 617328.2446 1054985.584 817739.0302 703306.0379 1185427.429 276269.5227 1280563.706 1021618.833 606895.2735 501317.5793 982789.2028 664050.317 458415.1823 620812.1148 638894.0479 676029.5067 1735543.412 450460.7044 596309.9815 391318.2065 596345.8046 622340.5675 663282.5958 790034.9516 887539.9227 245588.9223 580096.675 564359.2625 639412.4636 1008153.712 1035678.675 1465072.234 C00517;C02588;C03455;C14499 Hexadecanal;Palmitaldehyde;Retinyl palmitate;Vitamin A palmitate;all-trans-Retinyl palmitate;Retinol palmitate;11-cis-Retinyl palmitate;12-Epoxyhexadecane M+Na;M+2H;M+2H;M+Na Multiple InChIKey=NIOYUNMRJMEDGI-UHFFFAOYSA-N;InChIKey=VYGQUTWHTHXGQB-FFHKNEKCSA-N;NA;InChIKey=DCAYPVUWAIABOU-UHFFFAOYSA-N 263.237 113 4;4;4;4 263.2371_16.5 14485702.91 23137955.9 7280393.766 5251543.07 648390.5623 895027.3194 793408.4974 557694.2665 407711.7993 395091.8246 394198.1382 362193.9066 465691.0362 532731.0365 436446.9268 330463.237 233952.4219 437521.725 397861.7981 553892.4362 247262.4903 443599.4498 1312822.215 538460.3045 639550.9471 788022.1292 1334970.888 302052.9487 312517.5173 227785.2779 239504.9986 444166.7816 1332520.954 1468990.013 0 1039833.831 361377.5146 420597.5056 303515.9877 498762.9933 400860.3714 246208.1524 205749.0101 316677.5294 379472.2663 502518.8509 6055089.982 4328074.444 24610231.89 24034723.95 7892609.59 7922293.708 1752957.127 1776349.993 2809922.327 1213265.072 1521679.038 691541.729 609862.3157 708486.3242 883178.0401 732934.7116 841432.6357 631395.3726 513323.1785 460220.4595 474837.2393 492523.7522 343525.6763 367946.5852 319801.3238 508869.7102 1189870.897 1487864.431 706743.8429 557425.6215 500870.8703 324070.9483 448802.0817 319273.5634 312926.9186 293480.4777 373673.0026 523636.749 470593.7847 340950.1187 409355.2698 471312.1493 435865.8478 480615.1243 358269.8164 437441.2777 1455735.169 997438.5834 6081787.636 6567997.508 24880751.64 24515053.96 7817749.244 6574682.461 1265562.632 955804.0383 1052111.229 742982.0905 657632.2667 559039.6824 1624109.021 864513.5191 720561.2309 655518.5859 551318.7707 612701.3705 421323.132 669405.0324 586707.7452 607389.6565 772017.2153 574741.4468 686395.1175 731079.8287 686315.9019 1466663.518 509284.2244 690921.3164 583549.0826 649742.9626 676551.5124 588013.6166 674110.5337 546434.9158 520705.9749 808792.2255 605978.9548 570072.4701 681352.357 700496.9166 470460.9929 759674.7614 759981.6625 644415.5952 1243257.987 1190317.778 3640455.206 5012173.808 25376642.15 16931443.05 4486405.621 4497859.45 760920.5224 496995.7527 0 365805.4981 1619350.601 169618.3406 238383.2579 225884.917 199772.9019 196718.4859 327489.3382 239236.8106 229006.6217 248165.0089 6130334.952 3268539.821 8085391.164 161957.1057 218290.51 377207.7089 337857.6379 164533.2802 227131.7554 106971.012 184622.8019 125270.7768 314591.7202 160112.8112 162320.2804 262027.5593 196764.2668 183620.8453 245059.4351 2681654.113 206258.4277 246702.0171 101146.0831 243239.1064 424553.7683 3497208.684 4243086.253 19826244.37 21231952.61 C14245 4-Dodecylphenol M+H Unique NA 263.2371 16.5 2 263.9204_69.9 0 2825669.124 110734.498 156075.8813 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127106.7021 92715.74331 1042860.925 1166006.986 603386.8037 504962.7421 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 525785.8806 368778.3692 1254929.962 743244.7044 365826.7213 515486.8952 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382833.1843 345960.5418 589238.3319 616452.1256 431918.9716 440194.284 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 456128.0834 432040.0788 616238.9052 0 C14438 Captan M+H-2H2O Unique NA 263.9204 69.9 4 263.926_277 1554663.881 347508.6677 845793.0347 0 716504.8213 709085.1632 1115994.851 988177.3852 1005480.074 588767.4986 1001318.654 470777.2642 854237.8672 836695.0229 712835.2005 932393.4597 836743.7105 828492.8077 864874.7347 588452.9441 779455.9407 692669.2447 517638.2343 1010997.908 638388.343 870450.009 878357.9105 505319.1838 551565.8151 1194627.472 892214.449 833653.4171 353213.1829 1064923.773 1104090.465 982562.4496 591106.9639 659134.1733 665153.1063 693458.0928 971355.0076 689607.9451 463403.5584 1008552.041 393542.9063 908941.0926 588199.1122 671737.964 517488.8893 454125.955 638547.1076 541385.7176 695011.9546 796463.6801 708951.4681 567862.9001 876294.776 333407.1852 921652.5007 795399.0872 1366261.597 984613.191 1078628.748 449578.6038 911436.127 679900.2148 1169476.619 824466.3225 828430.496 922802.222 604251.8209 1065679.136 1145778.664 1425638.418 1229738.645 1076138.501 942745.7263 935106.6851 860681.3989 995132.5693 729604.0487 739482.5186 732009.82 548309.8117 764279.6404 811202.6168 474915.8499 705048.9392 1197038.291 743153.4724 948734.3876 1057639.242 753216.2238 139274.8839 714435.5567 629564.9311 744136.851 992359.2578 719792.4118 783532.2404 780994.9142 721656.9684 368020.7628 1221107.153 1001670.821 697285.5885 769362.9398 908606.2998 504275.5131 616606.8426 1054910.624 410857.3617 221023.3073 978455.0759 971109.878 1100434.561 844389.4239 1126892.4 829667.4466 991519.8541 626595.331 335051.3127 831967.0803 957794.5252 1081853.82 910729.7418 842042.0023 463672.0604 972488.2453 780929.2579 912603.0249 933699.4837 637989.6129 606850.2291 1036209.374 905548.2939 606702.7101 1115314.031 856023.0604 1073291.072 656834.6414 738776.6483 566117.1259 677342.2709 719048.1682 688388.2489 482129.0859 549571.6014 495694.6196 603568.3519 888635.3148 516868.9236 614084.3343 1011191.815 1079817.456 1000861.492 960554.0486 511759.6421 942092.196 1007769.124 1068795.824 584290.3248 80912.33768 897008.9302 630858.504 870692.5812 1103544.398 578632.0732 277175.0013 931609.3411 1021393.996 1150870.87 1253787.125 1147166.777 1193723.307 592001.026 927617.658 593135.7342 712684.1838 1018314.958 838617.1419 1053785.785 950607.0584 821398.8452 582109.0056 1123093.27 906712.7426 512077.4478 575068.1355 524284.3895 871261.9376 - - - - - 263.926 277 4 263.9562_289.4 0 0 0 0 10798238.8 14451566.11 0 0 0 115776.6134 0 1842468.165 301482.458 0 0 0 0 0 0 0 0 1041090.494 144257.4317 0 5576615.296 6606969.17 0 0 0 0 0 0 0 0 0 987318.9022 523447.5864 1239927.612 680252.7453 87729.85812 442336.5714 863727.0324 307182.8804 0 1444597.191 2531980.223 513448.5743 0 0 0 0 0 0 1375873.626 0 0 0 0 1095317.139 0 0 0 0 0 0 0 0 0 0 0 0 0 1455658.754 1251115.516 0 0 0 1080497.813 0 1614578.876 2084590.397 1834140.686 2253311.474 2247946.32 1542248.569 1345026.401 1462813.672 1187279.692 0 2522694.349 3086505.758 2751676.548 2830888.069 3712077.802 0 0 0 0 0 0 0 0 3865761.201 0 4644873.419 2216600.833 4650095.285 3152291.272 5697204.146 2496773.306 9910124.848 2555725.177 3279775.569 1047473.257 457925.3168 0 0 0 0 295561.0848 904473.1407 0 0 0 0 0 504875.1422 0 0 0 0 0 683604.8046 0 0 0 0 0 0 0 0 787823.4596 564191.8033 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3572205.028 3233072.806 0 0 0 0 0 0 311158.9618 0 0 0 0 0 5929871.915 1432474.584 0 3055571.248 872168.0069 938305.8447 2097976.79 1591430.602 1330951.872 2265314.692 2239913.009 1592414.952 1128737.179 0 0 0 C19062 SWEP M+2Na-H Unique NA 263.9562 289.4 4 264.0115_60.5 973453.7768 0 0 898911.1501 1218245.824 1515232.07 753456.9862 948484.5557 922093.4993 1799607.328 1553480.91 1371146.733 1125003.689 1019589.092 1819923.839 0 0 1412356.344 732208.4873 1618202.97 2281978.638 906915.2084 1178082.891 925795.6684 693168.6142 996931.5284 760997.8216 1196260.023 1870239.125 0 1084050.928 1115124.09 753349.4029 698380.3238 1349228.157 1545701.897 828822.3305 0 903930.583 1728454.361 886624.2376 0 660266.4146 1276724.675 970962.1314 688884.6757 0 1791642.665 0 0 0 0 0 0 1295297.457 1153052.036 998749.3426 879121.4398 805794.3393 3150984.987 1137944.856 1927410.069 471890.6402 1869606.503 1299416.91 1057317.8 2399039.129 1507525.285 1861940.164 1258328.202 815267.8211 757408.4052 1238021.945 1207722.761 1669693.992 834228.6421 1453417.049 1248377.267 1768721.691 938923.2134 1162331.093 895476.2135 1223914.184 0 1853631.551 1646667.888 1323199.296 593383.0049 1141905.998 1329606.494 1359004.522 42762.70211 0 621138.2908 0 0 0 0 0 0 659116.5342 1182299.769 2770540.49 596784.2867 0 1188127.348 2035864.121 1200044.944 1257616.014 0 0 2180346.869 1973217.259 1949816.578 1602297.091 1729218.504 776071.5378 1887458.575 2038245.153 1170875.299 1442431.994 0 1389871.882 668262.1052 861838.2148 815546.4076 843220.913 625768.0935 970584.3851 1061764.336 1199106.208 996840.5732 1166401.871 920961.9302 1615401.428 1185843.564 2472377.245 1086409.486 1308647.461 0 786918.2902 0 0 0 0 0 0 0 940407.941 665570.6723 2340893.217 1999200.149 628687.2874 1134942.821 1877602.392 833219.1921 1713126.05 1088878.421 1141158.71 1268342.586 830408.7287 950383.0765 662980.18 803276.9198 3524271.811 0 1064665.805 1023043.89 757702.3419 827331.4651 1593710.422 1271484.621 1475227.069 1479870.506 1248925.197 1171071.019 1127085.58 1879701.986 1472984.117 1237896.497 1408330.361 1165414.387 647962.2148 1321339.127 1063924.076 737186.8921 712116.9988 1071320.202 0 0 1007790.524 C14228 Parathion-methyl;Methyl parathion;Methylparathion M+H Unique NA 264.0115 60.5 3 264.0163_196.3 1426279.187 0 0 1523253.046 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1147902.19 2833267.594 1628757.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2283196.766 2468678.767 411341.432 453257.8493 2092911.023 2017908.142 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 681886.8928 0 0 0 0 0 0 0 0 0 0 813339.6477 0 0 0 1144551.856 0 781126.6692 0 3763814.043 4348889.094 2085934.408 961090.0313 1227483.768 980654.7813 0 418865.6027 718691.3293 0 0 0 522202.8615 549860.7375 641875.9859 0 0 380745.931 807267.9006 703561.2269 0 768655.1196 0 528740.6979 658699.9567 0 290255.8184 746434.7905 689932.2657 537908.5789 0 574620.3934 920083.0461 663985.7086 861393.1587 554733.0629 630130.284 780806.5492 747459.6315 571759.3842 527854.4356 719492.7763 751678.3273 852018.0512 763144.1772 1508677.97 1473370.42 875843.5838 11320861.01 C19006 Menazon M+H-H2O Unique NA 264.0163 196.3 4 264.0258_88.5 156088.9341 601630.5075 534682.6837 559099.8902 2478127.932 2562677.726 1391665.324 397237.4117 167906.6587 713002.2499 0 0 0 294028.5261 0 2060995.067 2355835.737 755889.1452 778327.6302 4489978.733 0 665634.5777 1181000.149 0 0 1406502.491 0 0 0 0 560477.967 700739.0426 332623.8665 740976.2893 742333.2813 0 0 0 462196.4222 156466.8374 1059466.465 703646.5737 0 101639.4935 0 2060970.559 0 0 0 0 1399216.129 0 0 534544.3831 0 0 65196.13935 0 0 0 0 489695.3419 1204261.659 0 0 0 0 0 0 464615.4171 0 1968516.399 0 0 0 0 0 0 0 0 669732.1643 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1341610.399 2441516.989 0 0 0 0 491463.2452 0 0 0 0 0 0 0 0 1822007.818 349961.4045 0 0 0 1981103.57 0 0 0 0 0 0 0 0 0 698304.2463 367096.3185 0 0 0 0 0 0 0 0 0 0 0 588814.4408 0 0 0 356161.0071 0 0 0 0 0 963007.1751 345314.0452 0 0 0 0 0 1829097.986 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C05646;C05830;C18925 5-Hydroxyindolepyruvate;8-Methoxykynurenate;Xanthurenic acid 8-methyl ether;Ditalimfos M+2Na-H;M+2Na-H;M+H-2H2O Multiple NA;NA;NA 264.0258 88.5 4;4;4 264.038_46.7 0 0 0 0 336193.1394 0 0 0 2352317.765 0 1431435.891 1483370.944 2730766.747 677314.3887 1232113.899 2817886.493 1940766.988 0 1640764.621 1141232.247 422124.3917 4482374.96 0 595473.3404 0 1602932.579 3971110.77 0 0 0 11171562.36 1189988.053 1431980.48 9587132.205 1474302.201 5976859.255 1895645.08 2228514.744 1079691.588 1249924.191 3233661.552 0 1675965.315 320934.19 0 655246.4331 0 0 0 0 0 0 719816.3737 797486.2318 3362044.614 2102034.803 336740.9164 3290651.639 2823964.347 1134989.016 1711505.912 435692.9529 4889148.934 833215.6677 653315.4052 503338.5662 1447987.767 1108545.613 2082126.866 1884562.287 687298.7833 839629.3492 853332.1392 865410.447 1230761.738 5218397.096 2929946.492 977341.6594 543344.624 2882062.425 2923715.487 0 1416053.239 16692366.1 1099951.08 1364200.555 4526529.025 5951969.111 503173.8241 894178.5903 528793.9334 4279068.023 2286515.104 1446292.383 0 0 0 0 0 0 862006.9401 860686.1854 1447724.56 3889546.204 3542469.79 1046207.235 0 0 0 2595698.147 15042723.87 642579.5498 1291404.947 1474756.25 5782593.185 1381142.037 485743.3305 1982312.7 679864.7385 0 730018.7265 1030798.126 9077668.157 2035930.828 1108319.674 1750142.253 0 7464898.124 2182777.154 4298883.828 518261.046 1219675.753 3546555.374 917005.3621 1136379.122 965861.1685 578560.6667 864003.9795 1385297.612 761625.6393 1080406.572 935828.0112 0 0 0 0 0 0 911280.2495 963504.4343 546543.979 0 3086888.395 1383510.44 1100413.27 824780.7757 0 1131300.461 0 13561431.91 784265.1273 919548.1938 0 0 0 9628767.976 2923592.534 986294.7134 949107.289 2278629.983 0 2627954.893 2071598.626 1011965.196 1404279.061 0 793508.0975 924430.3389 1432084.9 920414.1174 1939329.419 3992269.841 643482.0726 8245272.074 1702857.867 1052339.084 1123333.456 0 0 0 0 C00129;C00235;C13701;C18419;C18528 Isopentenyl diphosphate;delta3-Isopentenyl diphosphate;delta3-Methyl-3-butenyl diphosphate;Dimethylallyl diphosphate;2-Isopentenyl diphosphate;delta2-Isopentenyl diphosphate;Dimethylallyl pyrophosphate;DMAPP;Monoprenyl diphosphate;Prenyl diphosphate;2-(4-Chlorophenoxy)propionic acid;2-(p-Chlorophenoxy)propionic acid;CPP;Oxamyl;MCPA;(2-Methyl-4-chlorophenoxy)acetic acid M+NH4;M+NH4;M+ACN+Na;M+2Na-H;M+ACN+Na Multiple InChIKey=NUHSROFQTUXZQQ-UHFFFAOYSA-N;InChIKey=CBIDRCWHNCKSTO-UHFFFAOYSA-N;NA;NA;NA 264.038 46.7 4;4;4;4;4 264.0494_45.4 0 0 0 0 2567440.792 2531303.649 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2699882.292 3003823.883 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2474771.847 2535629.954 0 0 0 0 0 0 1749968.954 1738929.808 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1603657.151 1663874.957 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2577544.063 2885253.463 0 0 0 0 0 0 1761755.465 1706703.389 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1633571.832 1607069.552 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2702775.506 2179652.05 0 0 0 0 0 0 1861587.92 1814385.288 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1734556.432 1851797.996 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2250181.136 2377184.311 0 0 0 0 C04204;C11326;C18664 N-(23-Dihydroxybenzoyl)-L-serine;23-Dihydroxy-N-benzoyl-L-serine;23-Dihydroxybenzoylserine;8-Anilino-1-naphthalene sulfonic acid;1-Anilino-8-naphthalenesulfonate;ANS;Oxydemeton-methyl M+Na;M+H-2H2O;M+NH4 Multiple NA;NA;NA 264.0494 45.4 4;4;4 264.0764_132.2 0 0 207951.2509 186708.4715 538732.4705 517306.9753 0 0 4654283.774 2043666.29 3117342.924 1429586.658 557819.0496 522236.0657 266473.4408 1257046.932 340871.6875 133679.8848 636925.5489 256920.6207 238398.1694 505738.1206 85762.33411 815877.6552 538754.612 484189.0179 1079051.918 677591.6513 0 19392847.46 310230.6937 158305.6979 9316229.776 823944.8747 1001122.385 18656097.57 2200143.97 2117141.717 0 0 0 1298883.84 560177.9893 929994.5392 685526.6954 621320.1964 0 0 0 0 0 0 0 0 2783337.314 2002565.626 1404615.615 389962.4544 0 2554720.465 1359104.659 2188779.599 11039545.37 1200767.85 1536012.671 901090.6175 5017692.251 2074626.579 3630740.784 0 1520945.955 1716045.385 0 0 2438521.43 3911491.13 0 555742.0385 1905645.006 1078823.85 0 1601413.687 2550430.648 2357968.932 472479.526 2473164.073 4060391.504 3694251.19 1260842.744 1294298.666 0 1020689.429 726241.0864 1841023.504 0 0 0 0 0 0 0 189922.3375 2013492.977 1085178.39 929930.9407 540305.7122 363366.1256 958157.3445 353095.063 24020283.41 0 301575.7174 2287598.171 2587060.681 679073.2234 264102.564 645970.1153 2105585.754 1077086.407 913369.5804 0 94866.57153 583740.2064 502359.4789 736193.4539 1923911.505 302264.536 5749606.548 3999199.251 658074.6594 885891.7244 668161.4823 1305863.004 951524.7176 653690.3504 391612.4391 1354219.965 0 2796454.377 756689.8163 816478.5499 395006.6087 0 0 0 0 0 0 97265.35795 98207.32125 1190485.79 322982.8328 242447.4531 380046.9368 1144870.375 576490.1565 9483025.282 22323271.47 638024.5856 724141.6634 2063701.227 443183.8624 488948.2695 904621.1711 0 911062.059 224151.4576 370702.0759 241755.466 381361.3812 492794.4817 511888.6905 495788.1261 662210.473 3050842.905 586987.5016 1055435.18 449720.2158 0 269017.7714 2224918.22 417325.9487 1053709.627 1281463.332 1629734.813 258567.3314 422001.5522 0 0 0 0 C06585;C07487;C12673;C14405;C14694;C18924 cis-23-Dihydro-23-dihydroxy-4-chlorobiphenyl;Nitrazepam;Tegafur;N-Phenyl-1-naphthylamine;N-Phenyl-2-naphthylamine;Neozone;2-Phenylaminonaphthalene;Benquinox M+ACN+H;M+H-H2O;M+ACN+Na;M+2Na-H;M+2Na-H;M+Na Multiple NA;InChIKey=KJONHKAYOJNZEC-UHFFFAOYSA-N;NA;NA;InChIKey=KEQFTVQCIQJIQW-UHFFFAOYSA-N;NA 264.0764 132.2 4;4;4;4;4;4 264.0844_105.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2014121.934 0 0 0 0 0 0 0 0 0 443473.5764 0 504575.5978 1244237.636 0 0 2584567.018 2358304.906 1935854.879 0 707702.9278 0 1978295.202 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 540015.5916 0 0 0 0 1311678.682 0 2181215.555 0 0 1206162.627 2893591.5 1764229.706 550747.1465 0 310657.8813 0 0 0 1693923.447 1583363.987 0 0 1127593.165 1837921.545 5789561.708 1415218.911 0 1907657.662 347585.7878 1361412.837 0 1452537.16 0 612225.9377 0 584553.2174 0 0 0 0 C02162;C02730;C06355;C09271;C09285;C10496;C12264;C14106;C14107;C16352;C17479;C17480;C18669;C19930 Isopimpinellin;58-Dimethoxypsoralen;2-Succinylbenzoate;o-Succinylbenzoate;Succinylbenzoate;2346-Tetrahydroxybenzophenone;Leptodactylone;Pimpinellin;Sphagnum acid;6-(2-Methoxyvinyl)benzo13dioxole-5-carboxylic acid;2-Hydroxy-7-hydroxymethylchromene-2-carboxylate;2-Hydroxy-4-hydroxymethylbenzalpyruvate;7-Methylxanthosine;Fraxidin;8-Hydroxy-67-dimethoxy-2H-1-benzopyran-2-one;Isofraxidin;7-Hydroxy-68-dimethoxy-2H-1-benzopyran-2-one;Propetamphos;tert-Butylbicyclophosphorothionate;tert-Butylbicyclophosphorothioic acid;TBPS M+NH4;M+ACN+H;M+NH4;M+ACN+H;M+NH4;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+H-2H2O;M+ACN+H;M+ACN+H;M+H-H2O;M+ACN+H Multiple InChIKey=DFMAXQKDIGCMTL-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 264.0844 105.5 4;4;4;4;4;4;4;4;4;4;4;4;4;4 264.1085_88.6 0 0 0 0 0 0 0 0 0 607404.9998 413649.7338 534210.819 0 0 289601.5854 0 3189800.111 0 0 0 187942.5048 418837.2525 0 0 0 0 0 0 1717810.307 0 0 0 393947.6693 0 0 0 416180.1923 0 0 0 0 424115.9138 478046.671 267298.9325 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 73296.23522 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1476567.928 0 0 55162.06288 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329643.3147 0 0 0 0 0 865353.91 0 0 385519.9569 0 0 3516464.396 0 0 0 0 314485.7053 429033.8717 908036.1443 386789.2483 327658.2326 0 0 703915.7377 0 309250.5377 842669.3934 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 836077.8221 0 3995712.349 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4975009.689 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C20706 4-O-(beta-L-Arabinofuranosyl)-(2S4S)-4-hydroxyproline M+H Unique NA 264.1085 88.6 3 264.1173_73.5 0 0 0 0 0 1123456.22 1411405.334 2834427.606 29442553.93 3994611.769 3647540.387 5885883.154 5559311.471 3003756.773 3005013.046 3470302.908 5469663.246 1516327.078 2380676.078 2127913.967 3558777.759 2361266.381 3596194.978 3856032.623 611802.5769 0 5240563.307 3655409.145 3481390.035 6035336.733 3525106.382 3350565.484 5029574.868 3060375.258 2407327.107 7820672.404 8888316.356 3672009.756 2717315.707 4005021.494 2158713.018 4345359.122 3573936.167 2157543.196 0 1342747.924 0 0 0 0 0 0 0 0 1319203.058 2098761.683 4800917.389 2782066.785 2254320.253 7281370.52 792696.852 0 0 668602.0215 0 0 4710384.876 6527317.544 10520849.24 6226085.858 854430.4498 5821634.467 0 0 9017057.572 5852839.316 4013466.476 0 6464472.458 6054422.433 3467045.984 3778434.533 4787686.972 10406104.31 3029385.673 14817664.35 7045345.023 3335265.25 3442873.555 10157613.36 2930702.387 5782935.962 0 0 0 0 0 604734.9397 0 0 0 0 3307486.86 4174609.585 8722416.624 1173954.528 3864997.975 1316640.774 1596538.205 29120148.25 4288588.394 1258280.881 5211751.011 3209790.909 4260191.969 3246024.343 2473667.829 4242729.185 2871998.005 3559373.484 0 621440.5698 2556118.226 2491401.175 5270259.218 6787094.773 2064374.049 6154915.139 8581988.058 6506644.533 4773082.828 4234939.217 7397552.744 2156910.446 4247298.177 3413187.011 3222792.566 3443922.914 1420449.388 3054287.276 1224735.838 1325777.26 600684.3001 0 617080.5667 0 0 0 0 0 3174046.766 1125211.603 0 4758162.231 2244397.949 5330865.688 2088927.558 3960753.75 1833955.4 6113746.267 3836620.866 5216077.092 5986637.19 2825695.717 1601837.415 7986639.7 958067.7875 0 116097.1838 6161196.653 5823333.205 2787947.604 2605259.658 6119587.677 8409513.705 23273630.01 7207572.998 3917158.409 9253515.423 5883315.73 4518295.225 5220463.744 3136933.627 10637562.58 7165413.174 0 0 0 0 0 0 - - - - - 264.1173 73.5 4 264.1444_13.6 0 521042.9404 0 0 0 0 0 0 221119.0417 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 91940.43774 0 0 0 0 0 0 0 0 0 0 0 1349758.998 0 0 0 0 0 0 0 107138.03 0 0 0 174206.7401 0 0 401062.1462 0 0 1196517.888 0 0 0 0 82773.40605 0 0 103208.2061 0 0 105866.4492 0 0 0 85337.7369 139222.3567 0 61285.84351 0 73861.80813 122072.5358 186318.408 0 71249.41236 0 0 0 138297.7634 0 3101381.342 137779.0527 0 0 0 0 0 0 0 0 0 0 0 77208.67466 39197.41105 0 0 0 0 103407.2617 0 0 0 0 0 0 0 80098.52896 54115.33251 133822.7749 0 0 0 0 161179.779 139924.6458 132348.5651 91569.79753 0 0 0 1227353.041 116180.2928 0 0 0 67134.27386 0 0 0 126442.1889 76523.63895 0 0 0 0 0 0 0 0 0 88649.26151 0 93484.7124 0 0 0 0 0 0 0 0 0 0 0 0 0 0 68295.32188 89464.39943 49936.3373 0 - - - - - 264.1444 13.6 4 264.196_19.7 11312912.2 0 3720065.423 3805883.054 40215466.76 38633211.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36727818 37677402.16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34670483.03 36101912.07 3484223.84 4655249.797 0 1414146.825 4836704.626 3376680.754 45230863.92 45427287.48 1431009.12 1461710.127 0 1501008.455 3333137.125 0 0 1373928.882 0 0 1457690.296 0 1468849.649 1449320.662 1424450.215 1458816.064 0 0 42215089.48 42144216.76 0 0 1481833.032 1454772.799 1455476.761 1448118.893 1453828.959 1453942.961 0 0 1432514.26 0 1469472.384 1439429.737 1509377.772 0 1437170.918 1422047.943 41764939.98 41839020.58 3101673.525 4659913.133 0 0 4751306.104 4842638.842 40917279.48 40363202.76 768823.3886 781709.4205 0 0 0 797190.6472 789316.1052 0 0 0 0 833943.2147 0 791921.6401 794858.714 0 0 0 40760721.22 41551864.36 811819.3921 784886.4497 0 804692.1258 859380.7853 807401.2256 839733.657 0 812941.0441 0 0 0 0 782603.2625 780589.9021 812211.9868 776163.8574 0 40301829.98 40156953.05 1217882.036 2874187.832 0 0 3198765.332 4300799.202 37981604.15 38573185.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38960645.87 36860827.95 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 35521681.75 37395903.71 5141675.676 5449235.372 0 10905436.44 C07153;C09851;C09864;C09943;C18949 Tramadol;Annofoline;(15R)-5beta-Hydroxy-15-methyllycopodan-8-one;Fawcettimine;Dendrobine;Butacarb M+H;M+H;M+H;M+H;M+H Multiple InChIKey=TVYLLZQTGLZFBW-ZBFHGGJFSA-N;NA;NA;NA;NA 264.196 19.7 3;3;3;3;3 264.7549_51.2 17727863.95 55460381.67 38681031.17 37212458.77 11809590.26 10000509.47 7161372.149 11062485.41 11820949.01 13574140.62 13594431.74 9967694.93 21640244 18660273.36 9374277.017 14796146.52 10033185.35 8002991.967 11727724.77 6918017.885 10562075.7 14196022.98 5736459.282 20077150.7 8971731.559 12891747.96 7526011.099 9611593.389 11465723.07 9845555.033 9457438.426 0 9953916.509 9960772.043 14395946.1 7393849.284 12360342.02 11105655.42 9058121.268 10397556.24 11603672.88 0 0 11976380.24 8848160.912 9482977.488 37701114.75 35594796.55 56764740.61 59328183.98 43765607.4 44314174.95 5540933.19 5078883.607 9806792.814 8358948.894 19256198.41 11989527.38 9480384.096 7075548.062 8008830.375 9427271.512 14471685.5 9875652.167 9766383.741 7081704.853 7948103.852 10184417.47 10977520.9 11402707.8 12130443 10036287.9 4907525.145 4284126.825 8516552.579 12019944.77 10707744.37 5817172.11 6277948.398 9126532.489 11121650.72 9863975.611 6015223.043 11044688.16 8653383.169 15819553.54 10120640.28 16938527.24 8224938.014 12995634.04 5782787.827 9442226.65 8224997.652 8592992.064 36291832.96 36558214.48 51377628.17 53073004.34 41295654.14 41237706.12 4622131.097 4685435.019 11949596.62 7993520.358 9605197.14 11708416.94 8729962.292 10581045.27 8257012.515 6342124.817 17365642.01 5114725.957 13905659.44 7327074.275 5043523.085 10572787.61 6741450.289 12809662.3 16185437.13 10986188.6 3865269.237 3650961.151 11016908.64 5571070.056 15413066.61 13167781.83 9326928.944 11278949.71 13498201.29 14276076.77 4756790.115 7342108.734 12095204.76 4798280.241 9584263.75 10376719.34 10235405.97 10691704.05 18934634.95 5866406.724 8900976.791 8943948.829 37362169.9 36779146.17 56147635.2 53256084.43 38967556.65 38148095.3 5180588.025 4569308.914 8027923.099 4277803.313 1465896.823 9177761.694 7075077.785 10147139.5 10491813.32 6736564.479 4807918.943 6252583.309 9400140.486 18781457.04 13425714.55 7015821.626 15531828.84 6255463.977 8668103.354 4592954.083 4671042.585 12248013.56 12991927.81 10432571.57 5640225.7 10372638.01 13347664.45 7353623.742 8891670.665 6008346.349 3381830.209 10140169.68 10193101.93 9316124.371 11233915.61 11358147.02 10113161.72 8726489.725 8090143.832 37150705.72 38496327.57 55318339.53 14953808.64 - - - - - 264.7549 51.2 4 264.7789_69.1 8592578.742 0 0 0 10109964.28 9559881.022 4216048.569 0 0 0 0 0 10190577.74 10013485.87 0 0 0 0 0 0 0 0 0 10234770.15 0 0 0 0 0 0 0 9898719.151 7778709.574 0 0 0 0 0 0 0 10263927.06 12446803.83 13927637.26 11573548.09 0 0 0 0 0 0 0 0 0 0 5790551.766 0 11903413.55 0 0 0 0 5038497.522 0 1538894.786 0 0 4621745.062 0 0 0 8877445.106 0 0 0 0 12918620.64 0 0 0 9304317.794 9674354.739 0 0 0 0 0 0 7927625.8 0 0 0 0 0 6175857.364 0 0 0 0 0 0 0 0 7274607.267 4536007.967 0 0 564019.092 2201237.04 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6787641.069 570134.3027 0 527384.444 0 0 0 0 7221248.873 0 0 0 0 0 0 0 8324911.523 11663815.23 0 0 0 0 0 0 0 0 0 0 0 3658909.659 0 4486913.052 0 0 0 0 0 0 0 0 11389786.12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5770196.698 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 264.7789 69.1 4 264.8449_60.3 0 42328441.92 15277650.7 15617390.75 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7735770.868 7743088.792 36365194.38 50820994.42 14441375.81 15918992.56 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6207952.343 5553920.195 25590101.54 39135852.55 8284013.551 7955219.315 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6543655.306 6455395.643 28529447.96 32822461.23 11164417.32 9417641.355 0 1158870.697 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12898305.92 0 0 9463826.611 9075748.488 36333387.4 0 - - - - - 264.8449 60.3 4 264.8526_55.5 56819873.96 49111937.46 50610921.84 48891340.58 70149179.37 72628978.81 54426103.52 57485058.31 66301129.42 85902630.42 70756541.1 72176321.9 60657941 64140903.37 61506274.53 79942129.32 66285444.38 64185998.47 62606172.69 64331309.41 66283896.4 99689686.1 58289599.07 71995728.83 75457687.2 71338955.27 64250178.22 71269434.78 83798423.66 76187562.27 70964167.2 65630940.36 60213873.06 70987199.83 67799588.39 70863638.3 70497090.5 68699571.47 63602801.78 63877107.77 74599883.81 70229542.77 104835876.4 86181742.61 77748260.71 77377304.89 53721624.27 53750678.27 50405639.8 45896230.46 48330268.36 49595034.27 62108093.54 61234650.62 71068131.62 67995778.81 63468595.83 74221575.24 69624250.17 74830020 75304532.18 73327112.89 88870845.59 101634532.4 70655728.29 67716265.98 63133246.65 72626437.9 68679004.32 70684416.36 69919535.96 66286472.6 55609227.79 55454427.09 65644227.12 68880946.71 77371078.45 69500133.08 72789952.21 69222681.07 70926758.31 70374960.08 83382046.2 72936589.86 75802462.99 72885108.5 75055412.73 61334623.86 74587116.53 73604677.21 72501275.1 69316590.73 71963313.72 71203248.1 45269942.08 44733739.62 40886585.56 37519587.38 43010321.38 42550568.41 52886825.2 52287927 73316517.68 68886940.31 70485858.5 68656914.32 71192060.34 78942222.87 79122638.64 71467291.72 64201829.62 70052451.18 89719433.8 75685417.03 76175170.93 75982928.61 73065065.96 73339095.79 72607464.41 72122978.61 53013423.33 54733970.56 74946954.61 71500521.24 68108249.66 67883314.57 74078107.81 71688961.16 88253496.07 79224752.32 80419936.51 72657331.81 83168702.89 70957056.45 75768886.71 70120656.24 67562385.44 70742918.05 78535737.22 72367688.81 68075426.28 68828009.38 43205963.99 43746326.77 42222100.89 41854883.41 46458581.6 45599782.79 51995022.02 52423908.94 70469397.88 65791243.62 63508155.37 66959922.87 71760359.49 71187511.27 77237383.68 80116188.68 65582240.92 70594178.22 75836117.64 82100631.56 73048581.24 76588902.47 74102087.03 72316424.73 72838164.62 52696458.91 52890157.16 80139931.53 80535741.11 79512128.98 61790165.89 72876356.42 78139501.11 93977141.62 75078585.85 65548424.32 100221555.1 72849595.15 72785768 73886284.52 71150782.41 76551674.93 81339701.82 70207550.2 67463359.37 45431568.26 44994914.02 40599340.96 67887352.59 C02575 Pentachlorophenol;PCP M+H Unique InChIKey=IZUPBVBPLAPZRR-UHFFFAOYSA-N 264.8526 55.5 3 264.9281_14.3 334506.1094 275485.6411 1280317.611 359290.7027 409532.7692 446877.0691 591333.496 495521.3606 544809.0104 549214.5923 420436.7374 577505.074 572252.7217 432499.6144 529975.0486 493858.0617 513178.9702 373297.3353 635868.8633 504582.0192 626295.1742 599387.1747 546920.5359 577645.4823 620133.7679 535380.77 582425.4864 615553.2156 583912.3748 550858.45 517591.0325 680705.5685 830654.4819 466828.015 455919.7266 667029.7956 760123.0493 655354.6616 420869.1231 451069.3383 368360.3618 514037.6213 0 533657.7075 447061.22 446520.6479 424722.0721 413393.9987 341057.4188 80913.46668 106271.2068 227691.9714 435175.6599 404012.5192 380345.455 374182.5653 481344.5495 409965.8739 564918.6449 518153.1403 534402.5037 654226.1633 627190.5432 380153.5145 442665.3384 555866.2508 679707.865 668384.1748 660382.655 525516.458 562545.7804 568600.7036 864114.7064 865645.4319 689092.1562 661359.1523 577789.8554 362035.9302 825221.1618 532203.1854 458645.9851 596823.1558 442891.6683 729055.7691 668239.4197 790706.26 686668.9073 727402.6815 769603.2011 724914.6527 743189.7882 826765.4831 838956.9043 637596.1179 530666.8616 498809.536 560586.3877 478898.856 434039.9691 436001.4012 618676.1139 653930.9885 558401.7715 503928.5981 618338.0004 640044.049 590318.9424 678224.2595 668391.4134 474679.9089 454683.1083 442368.1165 601486.9633 557423.8575 703578.1048 466429.7517 494925.6246 624180.2661 522887.7077 544862.2857 685064.0535 708663.8182 551596.7695 732772.1541 373327.807 554121.4128 498525.3195 463772.0112 670653.1314 342360.2961 475500.4413 380511.5522 426051.3362 383551.305 488460.8377 507079.4987 632269.3056 724500.5146 442255.1007 613271.4344 547273.4462 662240.9226 480022.9434 506455.1095 1303971.547 935091.0444 478945.83 1599624.736 568395.9695 616612.2534 537274.6466 565422.8603 594356.4669 630424.4931 667844.596 451782.5369 598134.7758 601579.8088 525999.3488 579606.6344 565977.243 499721.5252 605999.4419 584886.9264 582423.5824 663212.9255 530145.6478 615282.277 626831.5344 492050.8617 277806.027 314962.5948 360897.3406 397682.5825 982824.2501 484223.8286 398690.6458 388299.3581 433329.7657 404432.3327 399475.2047 491272.2449 418926.3443 404504.4712 606750.9547 533373.9523 519987.2466 463959.5666 449475.1456 443983.0248 470139.9226 - - - - - 264.9281 14.3 4 264.9299_148.7 0 0 0 0 0 0 366650.1828 662120.5392 348873.786 783987.7972 844960.967 799307.3888 0 1647678.203 1092295.361 475095.2244 1162186.995 274235.8825 490731.7287 804184.4848 1132456.372 0 692404.1477 745412.5202 1847992.369 964995.2868 1054019.813 778712.7542 1214679.091 726580.9195 877742.9718 528042.0888 1095064.587 792791.6417 1192301.896 1466383.09 2070390.64 726683.4329 781059.0402 782114.4393 549476.5517 0 0 0 1440622.565 897375.5433 194990.7371 331800.3377 740399.7161 688460.8949 185390.4121 342439.6608 538880.4349 532587.5365 1110902.422 766814.7398 946035.9199 886172.6433 405571.9158 1056000.513 1144698.863 1108945.851 1230594.978 632161.2331 829575.5119 680744.7461 820050.4647 1212827.19 888004.9143 840630.7569 915225.1527 1432969.563 553007.0534 527468.2264 1119313.728 957667.6893 467673.297 352861.0122 1543921.117 1345739.083 961167.9148 1032559.201 1082437.769 1040202.753 1241340.005 1317055.224 926664.9834 909696.822 879336.1546 909783.2298 975509.4905 1610115.892 1531804.897 957416.2566 432376.7591 344291.7631 1053076.458 411024.3897 525224.0085 946102.1712 544465.0259 442331.2101 643589.3408 915608.4063 1404742.277 997336.3234 1835129.003 710650.5743 695374.9957 1149917.541 1032096.537 1038266.492 982431.7014 775999.9075 1739711.863 330440.1308 655628.839 751852.459 1228688.865 862129.384 267235.5303 362162.4464 1183892.797 1374440.417 998688.6259 1682262.17 1172061.644 617510.8856 0 1715806.537 644797.2662 1182701.312 1529320.16 531173.0636 951715.542 1282580.693 1143987.616 1323753.582 1050388.193 1474086.343 423061.4966 1265091.63 343145.916 345692.0948 176597.7808 204094.4058 153397.8254 0 616885.7561 832603.5939 1213597.619 1534067.682 787210.9418 1282871.792 1140440.439 975348.9282 1633245.685 1198753.085 836895.0021 1352054.426 1536560.014 988119.1323 1134995.043 1386857.625 1076301.042 1379581.787 714706.0508 547910.5228 823059.9475 666822.6664 1007311.086 958011.4213 711189.8358 851450.199 1457990.245 0 1399156.216 1264921.684 1370682.748 1403523.799 1202926.71 433829.8942 798068.1277 1361961.024 948748.7905 502894.5852 858554.3231 536802.0872 523402.6387 425449.8378 694075.093 - - - - - 264.9299 148.7 4 264.9335_48.6 1419176.308 1872021.878 1436070.354 1387351.852 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1593497.81 1745730.308 2255391.264 1383275.787 1456956.661 1831993.405 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2015495.056 1948536.931 1911493.696 1536447.406 1790762.354 1891167.633 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1835864.754 2186249.741 1428503.672 1656016.746 2155316.736 1900784.938 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2086388.498 1950997.191 1988809.641 2398853.933 C19637 Coenzyme M disulfide;(S-CoM)2;Coenzyme M;22-Dithiodiethanesulfonic acid M+H-H2O Unique NA 264.9335 48.6 4 264.9503_58.3 3294354.275 9686836.16 6827252.779 6384132.684 0 0 629631.3673 287432.874 1776256.737 288452.989 300798.3264 679674.9135 2925620.134 0 411731.2014 0 471919.8836 0 659847.9418 469641.5161 315556.5277 0 651682.4334 1237419.887 0 369270.8738 1650461.228 463903.7452 338435.458 625254.6991 865385.3649 670558.437 1977337.11 1090793.906 620517.5807 2059169.888 0 568159.1156 285429.6701 354135.2917 722893.9586 0 0 0 0 324910.5088 6163043.531 5826936.93 6805818.814 11683360.21 6211016.191 6262310.458 1053750.775 761780.0425 964184.5692 534513.488 1393406.346 0 551220.3899 548485.858 0 625597.0767 580560.9894 600880.2839 669283.682 0 2676639.482 544599.5588 1116477.631 1545216.454 687035.8222 558514.9158 900981.0359 627008.9767 544705.5647 0 1446431.751 0 535301.2089 0 1485294.219 538876.2903 570351.1289 0 1059441.614 0 545245.0088 1203475.985 545824.5538 928733.2916 606534.5092 0 823887.4267 740594.0457 5114333.608 5142719.458 6518492.019 6132978.667 5123100.973 5174859.818 219324.1515 959192.21 0 0 0 0 0 0 0 987249.2252 0 0 0 0 0 0 0 0 0 0 791123.709 0 0 0 871391.2449 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4258999.909 4387283.273 6962619.552 5553148.926 6458414.064 3743755.005 362917.9251 162426.8405 0 0 581657.2686 0 0 0 0 0 0 0 0 0 0 0 0 0 0 495955.1562 288555.7098 0 0 0 1334797.269 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3721870.849 3407900.031 4283856.843 1118699.905 - - - - - 264.9503 58.3 4 264.9513_191.6 211801.1318 1208062.084 1009300.744 1459161.05 0 0 615775.0144 773082.5672 546504.6705 554874.2309 810965.7884 621619.6303 682312.9266 0 516774.469 560344.3032 439243.7032 0 617519.9906 743701.7329 880020.9557 0 658590.8007 741863.741 88219.61471 879439.049 680932.6964 442767.5132 660799.1195 372668.2126 631883.8603 435641.3878 422017.9238 535366.5883 689278.0727 584793.5645 388799.8783 632960.9831 577308.1502 806076.0105 541393.6391 0 0 0 771765.0916 749857.8897 941690.7938 1010702.43 1755420.792 1582470.337 1460792.323 1696710.597 942733.3159 631154.8802 891112.9664 461901.1107 1022570.756 0 592146.7622 692549.6316 0 935536.1287 1009639.215 0 459804.6178 0 409887.6688 755320.8265 259855.9527 480517.1984 494520.7537 385425.4166 476485.2111 520129.6288 347236.7577 0 590960.0447 675261.6259 285047.1412 0 230509.8063 667114.5687 346929.6414 393522.2522 573793.5628 0 410994.4037 343374.8625 342768.69 375924.2366 204493.785 0 426977.8883 497264.547 611643.691 746452.8932 203971.3152 568122.9865 590155.8621 798217.3668 426471.9588 193752.4399 1283299.906 551714.3354 0 0 0 0 0 746522.5414 0 0 0 0 0 0 0 0 412927.2813 332137.2275 355074.6056 316252.99 0 0 738120.324 0 0 0 0 0 0 0 0 463109.2572 0 0 0 0 0 0 761762.9479 0 409652.5114 739470.7656 529368.927 625222.2926 443929.5327 530378.4317 385349.663 406073.3698 0 0 487345.0428 0 0 0 0 0 585370.4931 0 899793.7656 0 0 0 0 0 495369.5882 317327.6126 543852.5074 0 0 0 504078.5092 0 0 0 0 0 0 0 0 0 0 0 0 0 1664800.941 399768.0256 581930.0252 482238.3887 295429.6576 - - - - - 264.9513 191.6 4 264.9608_18.3 92769.72841 167010.4841 195632.3967 205770.5746 177501.7972 155488.9014 0 126597.537 0 145284.5654 0 0 0 0 161988.604 184300.5255 248537.8292 227571.8522 0 215089.0057 207635.0495 0 273974.7342 205517.5528 209331.0622 341287.5123 144358.5714 228190.9341 203313.744 0 177855.3705 0 0 173527.7121 0 147080.6915 0 0 193206.0163 204945.1321 0 0 0 0 255697.7983 246286.2639 250192.6575 300204.2217 353853.6041 479038.1708 388465.54 329545.9395 331184.6584 289493.015 221463.798 243406.8024 295903.2216 243702.6281 216485.6865 240991.5409 257162.3751 206148.3283 186498.6223 182038.8545 126318.5186 0 123970.0774 125902.6758 121108.1579 140124.2066 133244.474 151819.0546 157754.8695 156882.9621 126160.2259 0 134011.6098 122689.4633 143513.0656 0 152545.4819 104031.033 145384.3581 0 138915.6027 0 97882.91767 152936.9969 158206.0686 0 144932.5102 0 171787.2923 165774.926 180926.2643 183972.1017 239087.1626 294522.1507 240915.0866 180347.3194 206487.4461 194075.7351 156182.5759 150568.4063 122152.3265 141132.2394 133805.9298 0 0 153129.4443 127920.6931 184905.7454 0 0 188001.0937 176173.5707 175434.2079 169143.43 181865.4908 167265.6831 197003.8466 198478.3342 174806.4993 148419.7553 204876.0394 467224.4924 217438.0353 183037.2895 0 363004.4904 340990.8428 226665.0746 229719.8361 223897.68 156577.1961 185535.899 179813.3351 231958.9514 156999.6891 159487.2147 204391.2808 166196.7366 236218.1116 233939.3875 272191.9593 289409.9728 237331.8017 216982.1401 197818.7897 217158.0211 135845.8398 152682.6041 169713.8407 146036.6061 0 92067.41977 93420.61117 0 164202.8061 127450.7708 157141.8943 0 0 0 0 107105.6833 182894.5831 232986.1258 220066.2538 393677.2734 286295.316 223649.9757 263519.4712 217301.7359 244743.4424 0 216260.0249 235726.4454 435292.4463 239364.466 479285.996 0 212255.7823 196189.8252 218931.4381 229193.9142 237694.1872 237060.3076 238014.9634 275834.0885 263636.9219 - - - - - 264.9608 18.3 4 264.9643_105.8 0 0 0 2985061.414 434640.5084 468627.0627 518241.3185 856473.5574 404468.2001 509047.4747 592476.0581 959686.7534 455863.6221 1493635.476 1074468.532 860255.3921 610734.3241 595343.4483 1227767.736 827411.3904 639749.7741 610929.2387 493767.9148 791289.8285 909653.9453 687234.9457 1098005.363 1014552.415 654092.09 642829.2905 933509.9705 486396.0306 709524.5014 978453.5409 783146.78 633769.1152 0 0 1065118.444 562484.8057 1071663.059 1449878.046 0 1011589.356 880288.0067 1193358.159 4331999.54 0 2608260.117 0 1587561.884 144159.3745 1148814.517 1434980.654 1119763.678 949941.8747 988089.8507 927564.7225 956713.1037 1545056.19 1013098.418 976923.7276 586322.9058 2609064.489 1057064.66 1487071.192 0 1347691.577 1808174.529 1779624.281 1248207.957 2114674.965 658112.0668 574983.7844 1306937.952 1026215.006 956713.1037 1121556.971 740277.0798 1783306.569 691034.0204 1404571.225 1379416.161 2512804.528 3112139.634 2792009.137 1106737.27 1523739.112 760170.0493 631428.36 1054212.028 605078.8713 1079265.133 911717.7058 0 0 0 0 5164301.916 2574879.564 197777.1181 191992.2076 1686744.63 649582.4558 977323.7513 1032750.891 1647547.275 705206.8506 1292364.334 565365.5889 1677263.469 887572.2144 1839048.604 1608875.059 509369.0685 832405.6321 1065884.416 1343666.266 1120998.887 1690612.079 194571.0315 158686.0852 811219.65 551580.501 1239582.819 2214366.377 877243.1038 1244070.361 0 1263039.327 1477526.411 1524131.655 1955754.071 969131.0408 1766326.713 772544.1109 564384.2124 904991.4732 1463462.754 1212216.018 0 0 0 489530.8178 0 0 0 2511767.814 0 0 1862119.681 518971.1007 342156.6928 768036.5963 634910.1242 1215874.62 1494256.98 0 1303535.418 1546549.904 1400448.981 1016710.624 0 0 0 1672049.145 1294479.501 0 0 1748611.858 2720175.444 0 508870.6615 1624624.913 0 2275640.849 2226890.619 1541959.846 0 1425980.844 0 0 1470382.717 440889.3945 1122385.031 0 514173.6407 32845.32726 0 0 0 C07647;C16559 Phosphoramide mustard;Phosphamide mustard;Isophosphamide mustard M+2Na-H;M+2Na-H Multiple InChIKey=RJXQSIKBGKVNRT-UHFFFAOYNA-N;InChIKey=BKCJZNIZRWYHBN-UHFFFAOYNA-N 264.9643 105.8 4;4 264.9728_79.4 1365576.521 5072813.745 3414189.957 3389465.886 1940152.696 1615626.524 1093065.84 1964396.502 1503843.998 2412690.699 2742075.977 2565482.935 1936648.733 1561398.809 1845352.709 3329815.65 2266325.731 1156999.253 2035070.316 1528531.918 2052258.921 3072659.833 1695238.779 2132601.169 1887706.162 2256768.812 1887605.771 1804311.018 2737461.036 1770317.853 2284714.582 1907629.527 1838580.606 2315973.544 2544172.725 838133.5098 1225125.463 2924343.77 2021325.327 2136650.47 2846739.341 2512300.291 2458111.231 2759421.983 1745854.354 1961836.663 3801553.303 3961822.329 5823689.852 5360866.905 3795599.278 3785509.877 1130762.766 1189073.561 1726437.467 1584952.389 2102615.444 1758944.389 1852683.956 2049470.389 1873323.124 2348605.382 3006471.391 3710281.109 2091031.15 1682082.102 1567120.239 2510699.972 2119754.46 2545420.092 1871816.507 2007784.795 1160683.024 1084602.496 2052113.262 2441014.892 2251799.82 1690405.566 1577366.199 1902404.38 2005420.21 1808379.628 1044894.228 3133261.007 1815043.709 3886667.351 2234139.747 2160291.039 1830559.897 2259674.988 1677663.636 2179920.853 1766511.957 1600172.357 3414439.362 3581647.621 4820841.849 4442691.393 4024340.465 3848358.702 874302.146 728051.9346 2005485.946 1516385.153 2885122.651 1717666.077 1829032.556 2454019.531 1443765.498 536636.049 3688709.854 1496777.827 2218087.457 1900562.64 1835996.381 2079952.968 1745965.263 2373558.543 2420910.958 2296829.912 763319.1263 698063.0975 1918380.365 2135217.025 4376092.308 2524246.083 2346734.286 2227797.441 2200528.159 2551318.125 2466593.105 2252542.507 2803174.952 1328244.819 2963040.422 1788217.562 2190668.441 2561923.099 2561156.942 1989013.938 1315568.255 1490792.221 3394782.767 3410711.7 4460353.302 4297453.824 3892140.293 3925741.699 958546.3683 1003721.936 2058645.681 1263751.17 1903826.77 1365918.361 2191910.223 2027918.264 2038786.386 2124887.103 2202599.017 2439471.199 2226880.784 3334579.926 1657556.197 1086715.682 0 2116131.64 1691584.1 985877.8158 948662.1895 2415707.411 1890931.468 2283654.521 1178915.94 2169228.955 2825140.047 3173247.343 2540728.286 1990089.355 3946115.882 2013981.91 798022.7653 1833282.186 2483183.036 2210913.978 2607962.382 1637789.476 1484706.744 4020749.926 3889146.994 4538331.621 1731466.742 - - - - - 264.9728 79.4 4 265.0085_234.9 0 0 0 0 0 0 0 0 0 0 0 654656.2909 0 307225.4728 0 0 0 0 0 0 371567.1249 322583.5982 0 306805.0143 0 1027923.356 0 622948.4968 255550.3406 434178.2536 278198.4909 258292.7945 308416.8116 381665.8023 363356.0731 951967.6491 1159319.133 444320.5839 178262.7424 342750.9718 1053820.045 857413.6725 0 479534.5167 372371.5844 366731.733 0 0 0 0 0 0 0 0 0 0 0 0 113098.2271 476254.3842 0 0 259980.4301 244404.8858 101738.6989 0 0 461632.8873 353358.3539 740307.7625 70357.01795 532018.9253 0 0 1986153.249 383893.0075 342703.1599 240947.4272 483060.8546 1373293.523 406748.4785 857834.5294 890627.4471 2037521.695 417975.8726 842494.429 535257.4924 557134.6582 511138.3296 1083525.67 350908.5954 1690788.966 348210.8359 395305.0467 0 0 0 0 0 0 70863.29101 102134.3253 551385.5097 332936.9744 1001745.115 0 247900.381 255735.0117 352114.7819 2863108.364 661786.3846 0 1276887.038 364731.0033 530571.4038 274587.2337 269729.4348 686580.7605 350796.5703 721510.3159 0 66273.87779 284924.7052 594183.8763 1386911.58 476117.1799 321745.3423 617804.6097 2108329.599 470143.287 1167191.395 630241.3841 1344163.612 275096.1028 1161265.633 435125.1416 488995.1602 284697.9986 366253.774 521750.2506 371675.2004 305703.9331 0 0 0 0 0 26198.84844 88075.19187 158252.8344 648962.2518 147692.6316 504616.482 356381.7085 704259.2745 799931.5624 445651.2008 327835.1603 270034.7782 699896.297 931859.6453 1215384.183 691072.1804 309206.7331 0 726883.1656 273061.6664 72278.87085 89069.9678 873344.8645 840232.1394 349839.2577 178561.1536 779440.909 789057.4321 3523347.098 692905.7169 464339.6156 1138257.691 1084383.419 687351.9959 1028232.817 349776.6619 804015.4668 1014614.428 301377.7482 346298.562 0 0 0 269282.4425 C01275;C09964;C16149;C16214;C18904 (3E)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate;trans-2-Carboxybenzalpyruvate;Purpurogallin;(3Z)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate;cis-2-Carboxybenzalpyruvate;3-6-(Carboxymethylene)cyclohexa-24-dien-1-ylidene-2-oxopropanate;Methylselenopyruvate;beta-Methylselenopyruvate M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2ACN+H Multiple NA;NA;NA;NA;NA 265.0085 234.9 4;4;4;4;4 265.0157_114.3 0 0 0 0 238299908.2 224534575.1 16026254.48 83337821.98 103276793.2 223413560.6 165498149.8 142865601.1 149675080.4 136265367.6 22810227.08 216801723.1 97515680.91 14606756.47 79046689.38 33948017.69 100301858.6 282825911.9 37227009.48 11668580.39 211025144 205289503.9 35527195.6 64457572.29 101404480.6 97739099.12 78721533.04 65532193.16 181972629.8 51772532.83 99248960.58 131644258.9 91394770.72 99677728.79 14229734.89 34376110.06 36993737.85 195641642.5 195442375.7 133467435.2 240984529.1 189651909.4 0 0 0 0 0 0 42088901.66 42694699.92 133437754.3 48403525.03 67406547.86 99333872.01 84778425.64 88408427.59 26636221.13 36488122.98 124861271.3 86084688.09 114335225.5 60681862.43 59689688 90119716.39 89261924.78 96415939.7 63643384.46 120323531.1 23449103.64 16871984.84 76413032.05 209917321.6 84038335.34 33214747.87 80287098.1 149414423.2 66221566.08 86209409.96 210334779.4 319903446.9 93277937.79 247406969.3 141915459.5 93803731.47 80397327.04 314832129 61373376.71 124891819.4 214943201.1 203349617.7 0 0 0 19273118.69 19221417.31 19100449.52 27951712.43 28357968.72 139127030 40686029.93 106710022.5 61367610.48 71356086.11 70257541.14 73841038.98 63653346.57 109212855.7 55517174.47 237922805.4 94652074.91 46392398.24 61605793.38 55527334.17 76800602.45 84855959.19 75218393.57 25540822.98 24440886.16 84781496.22 67425779.04 188191932 202515501.8 73025065.5 107359564 520380081.9 309829196.6 231541116.7 103628955.1 145625979.5 63990665.57 191766648.2 63808584.08 54535281.19 71783999.59 90219378.75 92770770.94 96467489.17 90873258.42 19299163.26 18376488.8 18822188.08 18927051.04 19289364.75 18713031.9 21556237.85 22561153.62 103064883.2 25721417.96 28783781.14 26917787.32 76832160.58 152445977.1 73079421.31 112251145.1 61736178.32 108699943.2 170886758.9 238719707.9 221604466 127552510.9 79283392.06 130881952 51868588.29 22243373.74 21195421.74 169807482.6 178614949.2 88596633.63 30751421.86 126833529.1 200090001.8 472569564.5 139307391.3 65070300 238138141 90138835.59 144541074.6 89232318.76 66444492.12 45292285.01 77977053.3 80240811.28 72109481.23 19562441.71 18665154.92 19322659.67 17485829.7 C04205;C10394;C18812 N-(34-Dichlorophenyl)-malonamate;Pseudopurpurin;Thidiazuron M+NH4;M+H-2H2O;M+2Na-H Multiple NA;NA;NA 265.0157 114.3 4;4;4 265.0226_174.2 5582191.633 1465032.184 1026447.912 2174349.408 5417440.379 5248041.253 786581.8509 722751.743 1916243.135 2839117.181 1213425.865 1766341.469 2003563.708 2707829.299 1911769.871 922656.8789 459855.2362 808401.7028 1002633.615 978032.7246 1456715.482 835087.2579 790951.1727 527890.0058 613955.3891 6562798.907 460502.5558 2106396.968 3987661.537 1539571.882 1098974.641 1327694.763 223445.4917 3518341.416 1430331.117 4194653.914 4939128.107 1035412.277 655765.3087 799918.2821 734445.0047 1477068.831 1415017.737 1511581.225 926695.8516 4697836.021 3604059.641 4848102.684 2101024.592 1264172.695 2516728.647 2701093.775 1440374.3 1051228.087 894990.3324 1567732.174 1787870.966 2105469.851 3691591.102 3370906.897 2455934.386 1490666.958 1548602.518 883893.5737 10216053.05 0 1678310.52 2135573.922 3506350.746 2498231.414 3288996.872 1906516.465 1051505.901 927650.4444 3218172.313 4158687.17 1487909.144 4308813.011 2347191.571 1770419.865 2073535.896 2328536.609 3561729.136 1975618.426 1858969.575 8728248.671 1210473.237 1352734.451 2997715.427 3954207.238 1265586.611 3596868.495 0 1594977.167 1835148.699 3354968.341 3179917.519 2144207.085 4538406.497 3677157.701 563129.605 531892.3425 4024118.166 1071918.101 1457902.602 1188804.692 2206399.783 1914160.359 0 3797201.921 0 4134724.403 0 4010625.36 2145556.107 0 0 0 0 0 1264240.042 1307696.717 4710891.931 1482066.709 5946857.306 2036230.698 4138261.789 0 0 5052433.038 1740434.496 3412738.383 0 0 9544221.205 3610116.733 5901946.893 0 5269051.274 0 1678274.118 0 4765250.992 3495554.894 2434103.981 1230884.805 1490567.397 2257335.563 1333248.971 1702150.22 1920169.97 1561279.347 1797803.51 1007136.493 1924023.388 0 13751224.86 964616.9993 1323780.838 2487809.772 0 0 0 0 0 1548067.888 0 1366731.909 1206657.325 0 0 1984680.656 1118067.719 2412957.449 0 4952757.507 0 1864151.696 1737830.244 2990464.903 1987724.318 2973630.652 0 0 0 0 1446304.743 2318234.998 2983768.499 1554020.574 2541599.177 C11490 AMCC;N-Acetyl-S-(N-methylcarbamoyl)cysteine M+2Na-H Unique InChIKey=MXRPNYMMDLFYDL-YFKPBYRVSA-N 265.0226 174.2 4 265.023_287.2 1227794.731 309793.3257 1226932.083 904293.2126 743296.6577 648242.9135 831957.7404 849621.9254 511555.3826 270207.5926 1336998.595 994037.0163 847061.1847 792351.4213 452531.1548 518348.4893 289425.5239 667025.1096 797187.1507 1071872.114 851199.6887 639442.6801 559756.3209 391317.7129 704669.6401 614183.7631 484698.6066 615052.5377 514219.0529 428496.1194 602002.0483 506382.9266 563339.0053 632249.8636 650978.6344 808216.5445 1152993.36 739906.8438 665291.7266 505950.3773 753498.2037 725283.9826 672252.4615 747318.0181 456121.6813 540937.3642 841379.7174 891381.9232 392994.9748 639927.1156 1079969.657 1023401.374 620259.9685 560124.053 721242.445 1016741.915 1032039.032 996627.8539 856569.6498 1722574.378 1103473.975 870207.1135 888434.0414 451381.2896 549333.381 550676.6835 754275.6889 475901.5875 993900.288 493065.723 682691.5305 365843.3167 596024.2035 478595.1411 728222.278 484010.7747 556597.747 685033.9896 593159.4913 358223.8332 832756.6611 936022.7151 762494.2275 439327.4086 547504.0321 287430.369 670936.4457 497527.5497 650745.5826 834972.5798 479615.8754 714837.1635 444971.2537 330060.9291 503598.5598 516456.301 493853.1257 818198.3234 1071226.429 1152041.399 242911.4393 621195.241 546401.5238 855583.7382 526704.0536 641889.2344 1302974.162 716932.4258 782547.7837 572624.2302 0 964630.94 0 611351.3123 772649.3827 545837.1172 648301.8639 403434.5378 518369.7867 754195.6211 449129.9587 735431.0469 524162.164 577730.8969 727757.772 635250.4761 724992.7289 571609.3969 465596.3956 809011.7247 478512.9759 306545.1945 957753.2358 613413.9369 1133629.293 194121.6237 285696.4813 666708.9349 672763.1456 0 702684.9353 681578.7374 872848.2635 547642.486 515798.1433 467320.3067 443272.3407 553088.0413 468839.1997 727890.9786 0 940937.2834 636011.5916 878235.4264 870354.0789 0 0 571885.0023 734118.3519 917655.804 0 0 0 0 0 631370.4318 0 471570.7431 567217.8823 0 0 725937.3619 590613.3227 1131276.754 0 801061.4053 0 910583.1834 257537.5098 643133.9326 0 776630.6361 0 0 0 0 0 508920.903 783428.2543 958504.8739 829469.8087 C05640;C11490 Cinnavalininate;Cinnabarinic acid;AMCC;N-Acetyl-S-(N-methylcarbamoyl)cysteine M+H-2H2O;M+2Na-H Multiple InChIKey=FSBKJYLVDRVPTK-UHFFFAOYSA-N;InChIKey=MXRPNYMMDLFYDL-YFKPBYRVSA-N 265.023 287.2 4;4 265.0352_44.1 6149331.324 6947727.314 4723389.785 3569362.435 1011521.61 703118.8523 1367665.995 1145741.535 3586613.453 0 1266570.508 0 2179868.31 1157514.944 1752467.216 1703155.126 5405328.322 1315628.702 748341.2195 1202192.724 952705.3119 0 1795098.826 433769.0885 1258821.431 1566032.827 5074610.39 1329872.72 1645708.579 0 592647.3263 1073730.113 772900.3096 384127.4209 2596764.083 0 2336836.045 1661188.947 1304944.119 3589147.536 3913124.827 1477133.967 1028112.776 821330.0395 1952657.011 3646527.121 3710234.591 4731232.679 7241063.68 6243685.52 5905307.165 3196342.956 2992565.794 2313167.88 1290884.325 1499496.71 3810895.474 723000.2881 708426.7842 2165581.449 0 1036234.704 0 1492992.425 468391.7128 645790.0977 1530798.851 1385251.327 1462643.848 684280.048 3140708.291 0 4304272.31 2670472.347 1124269.815 3973461.981 201510.3721 1065677.243 1431097.16 2252860.017 2174475.91 1663608.276 3529743.506 1624294.381 1350311.643 7254166.395 2756023.093 544459.9591 1359775.996 2329590.616 943995.1825 1330443.201 4515864.421 5427212.849 5588832.705 4875290.968 8178483.427 5100410.607 3976245.178 3671952.413 1888842.977 1777060.654 790169.5772 0 2500332.096 990084.0919 1170736.437 194369.1735 1319310.454 1758311.726 2690887.391 907195.2043 588448.3721 2066443.277 750690.9868 1419011.091 1758293.215 2320856.867 614556.7274 1401442.184 3734922.516 2100380.382 407879.3285 3470106.165 3362807.447 4676386.989 1089841.715 4360277.689 3009240.581 4314388.66 885363.5601 2380518.485 7048549.916 2099923.038 8785435.845 1749643.605 1129763.493 2191507.633 1406459.901 537134.9159 3335802.007 4086450.571 4299363.094 3633366.733 6222107.831 4612675.311 4109695.574 3838764.941 2537095.291 1870580.77 1245586.631 1171482.945 643586.6374 1420896.454 1417505.588 1101860.794 1280746.206 0 11774689.03 947860.1562 1758814.925 1890363.22 0 0 0 0 1442940.995 2010996.746 2331960.886 1170293.353 2007137.512 2122248.8 986932.4629 1392881.495 1656375.287 3010407.032 1103332.769 1274884.3 0 1767285.908 1333960.37 1417298.154 1829384.409 3232491.351 1789652.199 1142205.59 2894732.114 4553207.337 3319923.056 5079336.922 7344550.569 C03149;C06620;C11930;C11931;C17139 N-Phosphotaurocyamine;Taurocyamine phosphate;N(omega)-Phosphotaurocyamine;dTDP-34-dioxo-26-dideoxy-D-glucose;dTDP-34-didehydro-26-dideoxy-alpha-D-glucose;dTDP-26-dideoxy-D-glycero-hex-2-enos-4-ulose;dTDP-26-dideoxy-L-glycero-hex-2-enos-4-ulose;dTDP-34-dioxo-26-dideoxy-L-glucose M+NH4;M+2H;M+2H;M+2H;M+2H Multiple NA;NA;NA;NA;NA 265.0352 44.1 4;4;4;4;4 265.0808_44.6 15037654.62 7063729.351 9605601.428 7582881.849 3444371.26 2654312.936 7832436.624 8612588.439 65594343.17 20974756.4 10278926.52 1776524.146 3769957.757 14597272.76 15907111.34 11537502.34 13910335.32 9895341.895 15979961.81 11404508.19 29323938.27 8349544.034 6623165.44 9471951.875 16444408.01 18199084.08 28876939.04 21721333.83 14632520.71 27852160.75 15309828.09 44947433.53 21742239.19 14893236.82 28447527.7 24333096.3 43100414.93 23632903.88 16230074.89 21949868.63 19872281.27 32982917 21164686.02 26453787.3 38502014.24 37040360.35 5768451.833 3940602.986 9070477.278 2660531.764 0 0 15605895 15477414.08 5691705.641 2163679.905 2781415.566 14849454.49 13220199.29 9308470.38 4193355.359 11771110.93 9782536.106 15161621.86 11779118.91 17067413.14 14807906.07 6051057.329 57549199.49 30394267.08 5585226.782 33177949.29 23296253.55 22955264.79 33616583.74 45197677.28 25066979.45 7544696.567 12833074.43 23451293.9 25374913.89 30598172.09 20513111.82 58996920.77 19356249.84 22890316.58 22043607.95 32859032.29 21281754.22 41767747.82 20464926.34 26267894.53 34770505.46 32860860.74 0 163497.6976 3082487.819 0 0 0 18993515.07 18210845.72 7413292.451 39147873.59 21467792.69 12337879.44 27672508.21 26465536.05 9456608.633 27900612.13 21739189.65 11289623.36 34795432.56 14484203.25 15125528.23 30714368.14 18028077.91 18238458 10763682.45 13204914.86 19290505.72 18985555.53 22466756.51 27127123.88 32836809.91 41574901.69 0 0 32913108.16 24435788.56 27360860.59 30501226.93 51812008.08 45194941.82 0 23276698.1 26551635.84 28690685.4 21100095.37 32687981.26 27501263.6 27412883.8 0 0 2046971.457 6977226.432 5298146.904 5476154.722 19084415.64 19530316.37 10247336.04 12659413.79 16512020.57 19861996.21 14086598.53 13032184.59 15894274.97 7595499.911 10849708.24 16744457.82 25341318.13 23207918.05 0 0 0 11769630 9449967.498 15761367.8 20262691.04 21549605.24 17893310.28 12975765.02 12400620.26 25069202.94 14854285.34 81746802.35 21412973.56 12962910.79 67475928.77 19659344.77 21233807.78 20351178.51 19943769.52 39570292.13 26632033.86 25580774.08 26283501.31 6086556.321 6716137.284 6297564.566 7419310.242 C00214;C01249;C03147;C05645;C05652;C19119;C19431;C19686 Thymidine;Deoxythymidine;78-Dihydro-78-dihydroxykynurenate;N-Malonylanthranilate;4-(2-Amino-3-hydroxyphenyl)-24-dioxobutanoate;4-(2-Amino-5-hydroxyphenyl)-24-dioxobutanoate;Dinoseb acetate;HC Yellow No 4;2-2-(2-Hydroxyethoxy)-4-nitrophenylamino-ethanol;3-(1-Carboxyvinyloxy)anthranilate;2-Amino-3-(1-carboxyethenyl)oxybenzoate M+Na;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+H-H2O;M+Na;M+ACN+H Multiple InChIKey=IQFYYKKMVGJFEH-XLPZGREQSA-N;NA;InChIKey=ZDSSCYCDBASEJQ-UHFFFAOYSA-N;InChIKey=YCJNYHCCOXVYAF-UHFFFAOYSA-N;NA;InChIKey=RDJTWDKSYLLHRW-UHFFFAOYNA-N;NA;NA 265.0808 44.6 4;4;4;4;4;4;4;4 265.0894_74.2 0 5198554.452 0 0 2366420.546 793002.9959 0 57337.95729 0 361445.8525 0 683459.7215 1005777.12 175120.3281 0 1143377.947 245508.7185 0 0 0 245415.7678 0 205774.9488 718288.6943 882638.3596 699065.9869 1403023.923 242792.1713 0 0 743506.7247 10009654.94 82712.89349 385798.9475 9770815.535 481284.0388 1883349.772 519772.2274 0 573647.4657 0 809729.4 0 0 666148.2623 796430.6574 0 0 2398539.964 2132682.807 0 0 713637.0985 757925.5882 0 0 0 0 0 683976.4341 0 0 0 0 892364.6748 0 2267319.404 644342.3727 0 1091752.963 0 700086.1756 756882.7799 741692.4026 1552636.001 774722.7955 0 604140.1748 764419.0388 707232.2631 0 0 643396.5562 4863307.956 0 0 667091.7872 0 0 0 0 0 955030.3086 1041503.596 0 0 1305568.186 0 0 0 377604.163 388699.543 439537.557 0 521456.9557 0 1028503.725 0 0 10064830.45 0 0 0 540777.893 964955.1284 0 0 765459.7083 0 0 467463.1077 0 0 0 0 0 0 0 0 0 0 0 0 0 0 499927.0829 0 0 0 923308.5838 9135324.002 609920.2297 0 0 0 0 3734403.28 0 195093.9423 144324.2576 187823.7846 0 0 0 0 0 0 0 0 227480.6012 0 0 0 0 0 0 0 12695614.67 76947.92057 0 0 0 0 0 0 0 0 0 0 42618.56108 0 0 0 0 0 0 549119.8858 0 0 0 0 C00489;C00900;C01298;C02674;C03589;C04106;C04181;C06010;C09973;C11289;C11838;C15207 Glutarate;Glutaric acid;Pentanedioic acid;13-Propanedicarboxylic acid;2-Acetolactate;1D-1-Guanidino-3-amino-13-dideoxy-scyllo-inositol;Amidinostreptamine;Deoxyribonolactone;2-Deoxyribonolactone;4-Hydroxy-2-oxopentanoate;4-Hydroxy-2-oxovalerate;2-(Hydroxymethyl)-4-oxobutanoate;alpha-Hydroxymethyl succinate semialdehyde;2-Hydroxymethyl succinate semialdehyde;3-Hydroxy-3-methyl-2-oxobutanoic acid;3-Hydroxy-3-methyl-2-oxobutanoate;2-Oxo-3-hydroxyisovalerate;(S)-2-Acetolactate;(S)-2-Hydroxy-2-methyl-3-oxobutanoate;(2S)-2-Hydroxy-2-methyl-3-oxobutanoate;Tremulacin;17beta-Estradiol 3-sulfate-17-(beta-D-glucuronide);Estradiol 17beta-glucuronide 3-sulfate;(S)-45-Dihydroxypentane-23-dione;(4S)-45-Dihydroxy-23-pentanedione;17beta-Estradiol-3-(beta-D-glucuronide) 17-sulfate;Estradiol 3-glucuronide 17beta-sulfate 2M+H;2M+H;M+2Na-H;2M+H;2M+H;2M+H;2M+H;2M+H;M+2H;M+2H;2M+H;M+2H Multiple InChIKey=JFCQEDHGNNZCLN-UHFFFAOYSA-N;InChIKey=NMDWGEGFJUBKLB-UHFFFAOYSA-N;NA;InChIKey=CUOKHACJLGPRHD-BXXZVTAOSA-N;NA;NA;NA;InChIKey=NMDWGEGFJUBKLB-YFKPBYRVSA-N;NA;InChIKey=VRMSCBRLZUCJBX-QXYWQCSFSA-N;NA;NA 265.0894 74.2 4;4;4;4;4;4;4;4;4;4;4;4 265.1046_16.4 0 902797.4197 7427540.242 681723.8231 4691714.676 5441792.439 1050428.617 799718.795 0 926419.8288 875633.6453 857195.2208 853460.0785 1054151.2 938220.9407 867905.8883 907985.4413 906106.8805 867385.1125 867278.8043 1361303.522 772258.0752 1235724.332 811186.6284 5994282.205 4361750.937 0 847447.1587 821118.1507 0 816802.5744 0 803148.0208 1238303.989 863942.8785 691056.5205 764313.2162 844456.1741 746306.3045 1833112.061 16187000.29 1610358.614 18074260.9 827457.6207 4730149.815 5941619.703 8132261.616 864739.5175 0 184579.5641 0 207527.1806 192853.8352 195685.9806 234127.9768 216847.9533 221681.6999 193305.6946 7547888.063 485662.0402 2206004.173 193788.7258 0 9587491.923 0 9348674.248 212095.3062 200786.537 20894206.49 204689.2234 191169.1035 247223.0502 203576.5476 214547.0497 204348.5787 208310.0425 9444768.275 227652.4258 0 0 10193725.06 12122399.88 224923.3059 0 15232075.39 0 230582.3134 8818676.568 6231753.53 0 193839.7102 0 1151697.539 753958.0935 220697.9382 0 531055.0897 0 206312.8695 0 211989.7384 430263.7491 233725.2253 15145056.75 0 187555.8289 224284.9607 242750.4716 0 0 6911357.981 5611067.753 0 217591.6846 0 190589.5307 8733422.046 211125.9863 0 4544001.029 239272.1836 0 0 0 14297682.62 0 0 0 0 0 214552.096 0 0 0 0 338079.2168 207304.5254 0 6688500.84 222398.5132 0 673359.5282 975742.872 181584.2193 0 0 0 0 559787.6473 59496.74603 0 22832.43793 0 0 18869908.03 0 0 0 152424.3153 0 0 0 0 0 0 0 34854.01741 0 34078.01191 7903055.34 0 0 0 13469650.38 0 0 11663911.08 0 0 10384194.74 0 0 0 0 0 0 675751.633 0 0 0 0 C10427 1-Acetoxyeugenol acetate M+H Unique NA 265.1046 16.4 3 265.1161_30.7 47435630.98 26214625.41 27081891.96 22114591.15 10004856.69 10636624.24 3140919.699 764205.7291 112688481.3 934253.6917 4101376.314 0 2410995.296 3435411.003 0 938643.8949 5845568.473 5203381.373 4182379.139 0 8254772.228 9101432.289 1106128.642 3994199.793 13955082.09 14006508.94 91849763.66 5397056.196 0 0 3228899.163 9279598.032 3465207.991 17211100.57 12766544.31 39532451.73 0 6373325.421 0 6554627.231 11097039.31 3357876.801 6887566.14 4031522.429 9640967.628 8073169.789 23739834.62 23136035.83 21978930.87 30202008.05 23824849.88 23629113.9 9499421.662 7179202.923 0 2905380.276 7867057.244 0 4344267.195 10359209.28 15498495.29 1742838.391 4996121.596 24520467.67 3390931.886 0 0 830618.3271 106509744.5 0 9889215.263 0 7132736.654 5318608.174 5664876.271 79575043.07 7958853.612 7229060.923 4520543.046 7281779.418 4770833.489 31540079.28 4427471.86 4014150.683 19765859.2 32076051.14 0 4875175.903 5721711.107 8911004.588 5392244.774 22684959.18 10566620.75 9943612.111 20001723.12 20601193.96 26897530.73 10168796.86 9620877.543 9856222.561 5310873.345 5381288.311 3650452.606 29268432.09 7346364.152 10386327.3 6716088.539 6806840.379 7679971.184 130047442.6 6114603.488 6473737.643 19673350.45 8889879.638 3298327.797 3175319.788 7129338.417 4098006.028 12548070.99 4275999.629 5296601.486 4531361.849 13769767.57 15621012.28 5797121.481 13453462.25 10241732.29 54516829.39 19876512.95 20338096.89 11312502.41 16310456.57 17049091.34 24465955.01 84918060.29 5447562.216 6562997.812 19203790.39 4816681.325 2855432.991 5475190.776 5567605.854 9172099.286 9094673.138 10856750.91 10772896.34 11496424.07 12630720.74 2715043.708 909180.5995 3619101.066 0 23766225.45 1378110.662 0 12073298.02 0 0 9615936.926 0 31675311.44 30087090.98 10032505.24 9674283.213 8599477.394 52483464.63 0 17322002.88 783549.4854 16862098.02 20558580.5 15987433.04 0 1451860.716 17697503.53 14234041.29 4404492.236 0 0 0 12814729.99 0 4839090.701 69239848.3 49997317.02 2301671.098 3237298.871 13613514.28 14960477.35 12242373.57 38503165.14 C04148;C05642 Phenylacetylglutamine;alpha-N-Phenylacetyl-L-glutamine;N2-(2-Phenylacetyl)-L-glutamine;Formyl-N-acetyl-5-methoxykynurenamine M+H;M+H Multiple InChIKey=JFLIEFSWGNOPJJ-JTQLQIEISA-N;InChIKey=JYWNYMJKURVPFH-UHFFFAOYSA-N 265.1161 30.7 2;2 265.1395_90.3 0 0 0 88996.3842 259592.4671 432487.5032 264387.3423 472311.3868 0 115859.0471 317327.1515 360026.1516 461662.0933 83287.23534 0 190323.8985 0 269788.457 0 0 68520.85982 47478.60763 173776.9401 175135.2783 240255.706 215796.9676 161741.0014 306731.9164 141517.4871 0 0 0 203672.1767 0 0 0 0 674406.5677 226746.2357 237332.2317 0 407811.7453 0 418878.9588 163927.7098 0 0 0 0 0 0 0 190803.3808 288466.4832 382240.2085 177409.1648 0 0 0 0 0 0 0 0 0 0 128286.948 265125.3889 0 294055.9346 424657.6421 180465.6318 220466.2051 67624.8059 0 0 0 54145.87756 0 0 0 0 405671.9848 212745.7264 0 0 410783.7212 0 0 0 391045.0336 0 0 0 0 0 0 0 0 0 0 0 411507.2944 0 0 0 164932.5473 0 0 0 267131.2362 0 0 0 0 0 0 184973.4192 0 378687.7529 236986.7538 0 0 0 325902.7697 0 0 0 0 0 272350.7844 0 0 0 0 0 0 0 0 0 250563.248 224264.3083 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267251.159 0 0 0 0 0 0 0 0 0 643626.7293 0 0 274257.5151 0 0 0 243666.4964 482470.934 0 0 0 113669.8301 0 0 252818.9346 0 0 0 0 0 0 C01594;C08290;C15179;C19976 Linamarin;Phaseolunatin;Lathyrine;L-Lathyrine;11-Diphenyl-2-(4-methoxyphenyl)propene;Valinopine M+NH4;M+2ACN+H;M+H-2H2O;M+NH4 Multiple InChIKey=MJIHNNLFOKEZEW-UHFFFAOYSA-N;NA;NA;NA 265.1395 90.3 4;4;4;4 265.1404_11.6 1286984.716 240620.6906 234463.1784 0 312156.6721 264883.2171 136953.8382 157892.1444 0 261140.8982 271965.9408 246846.9867 395845.159 0 0 144544.0121 1918819.912 62412.94221 0 0 165857.2583 0 145136.4308 212198.7582 297232.5782 162173.9452 0 215190.1856 1260017.699 0 0 0 1124675.838 0 0 0 0 184718.2217 72220.04979 195386.4774 0 0 0 143876.066 164940.1389 0 0 0 0 0 0 0 66273.37102 51785.44689 92154.10434 0 2825725.224 0 0 0 1172825.19 0 0 0 0 0 0 142411.7702 0 235459.8914 34416.7262 835597.8592 231668.837 7612.637766 0 77983.19284 0 60959.16759 0 0 0 0 179438.8465 96537.8087 0 0 120668.275 0 0 0 469874.2181 0 0 0 30128.57213 0 0 0 0 0 0 0 69259.58674 321835.6996 55424.28844 0 110771.4691 0 0 0 136137.4527 0 0 25253.12686 0 0 0 2535538.767 0 32653.0356 26287.86217 1595651.473 0 0 0 0 0 0 0 0 63806.13432 0 0 0 0 0 0 0 0 0 0 513289.673 0 0 0 0 134880.4954 0 122161.6389 0 0 0 0 138183.4291 0 0 0 0 0 151238.6257 0 0 0 0 0 0 0 162685.3746 156612.6966 153455.1136 158955.1789 0 1594374.631 0 0 0 133076.2637 135260.1654 0 0 0 0 2255954.594 0 0 0 567899.646 0 0 0 0 C01594;C07640;C08290;C15179;C19976 Linamarin;Phaseolunatin;Semustine;Methyl-CCNU;1-(2-Chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea;Lathyrine;L-Lathyrine;11-Diphenyl-2-(4-methoxyphenyl)propene;Valinopine M+NH4;M+NH4;M+2ACN+H;M+H-2H2O;M+NH4 Multiple InChIKey=MJIHNNLFOKEZEW-UHFFFAOYSA-N;NA;NA;NA;NA 265.1404 11.6 4;4;4;4;4 265.1512_166.8 0 4877802.152 11203071.75 16582065.33 974603.8606 3065189.714 0 3135911.271 1940109.082 2027755.049 1810564.9 2074935.264 2395395.422 1544502.563 2218867.015 3145653.947 2032040.661 1375198.676 2392980.024 1792842.333 2215923.25 1744756.158 0 2671450.42 2354320.588 2060145.439 1645287.859 2900573.133 2796460.687 3315278.069 2624620.52 2628715.934 2629351.919 2239870.958 2558796.084 2629078.019 2195630.96 2354740.966 1499103.629 1397598.647 1407206.802 0 2917725.107 1311502.472 776901.305 2425918.586 9212910.228 11774664.11 6853720.526 4432655.013 12290519.76 13835425.05 1640574.175 2554772.526 3304736.903 3190634.02 2848239.514 2917699.395 2337203.865 2476148.553 3044188.561 2594234.465 1266800.11 2225551.255 2444124.873 2009030.281 1788939.536 1999956.001 1724277.529 2031623.199 2232203.353 1952912.578 1530563.916 1325544.547 0 1563688.301 1606197.552 1969186.538 1552769.491 0 1918413.698 2030456.026 2048177.676 1628910.551 1400035.143 1840793.494 1802926.033 1483253.824 1362986.286 1190405.24 1751795.92 1760729.743 1340982.098 1202799.436 11948673.24 16240308.15 4778503.957 2192300.126 12567435.83 16157201.56 1765762.179 949387.2148 2439147.571 3045783.946 1710661.804 1207381.188 1843836.17 2361900.047 2412694.431 1975385.343 2461412.542 2638709.267 1728362.877 1375604.234 1959865.35 2486074.03 1476283.305 2181273.132 2278791.897 1706198.946 934328.5785 1053591.362 2078594.509 1512516.029 2069744.144 1718006.683 2140181.955 0 0 2546006.485 1296529.096 1752097.715 2037196.274 2084270.011 0 1442733.775 1129684.639 2019483.727 2074467.307 2127000.253 1100329.1 1663806.244 12115477.4 15068669.3 3040570.313 3501963.428 10171886.25 15915315.86 3406079.649 2252428.707 2075787.509 2595276.299 2366237.076 1693612.908 2344154.53 2439729.495 2478546.805 1811333.836 1861750.437 1779180.837 1340602.298 2113717.242 0 0 0 2004411.357 2061670.309 1622348.622 1266235.694 1162296.761 2373437.215 1836038.804 1996497.48 1529258.084 1600291.81 0 1872541.586 1157218.929 2099852.923 836947.8277 1455934.778 1974524.174 1219346.424 1685881.01 0 1191883.796 1657226.718 10993250.72 15202681.93 3542953.988 2345242.731 - - - - - 265.1512 166.8 4 265.1512_281.4 701095.6535 1123882.866 1351051.906 3769970.591 972715.501 602720.8345 947161.7645 804981.1773 894143.9845 684414.4054 532702.3533 600852.8982 682128.8943 530804.0328 831988.0628 578490.3474 590588.8657 904765.3808 507800.9032 538747.1524 736596.7571 607851.0389 741462.1443 667923.8256 619477.6252 761916.0607 503761.7454 857833.6556 645019.9328 797853.4156 540687.8437 742216.1762 535829.1466 405927.9895 573121.5288 697442.8499 686701.0315 661779.7898 453810.5476 582366.9912 573060.4815 585535.5976 243798.5898 569036.9339 582473.1968 486480.6168 1184206.532 984819.0368 814333.4027 1252943.269 1799999.809 2263604.963 1869323.536 1122645.683 861903.7586 934793.887 790787.0475 757125.3811 834111.8493 733295.4519 937500.3215 889361.0731 1124102.768 483532.54 818501.6673 383531.432 640941.4318 636624.6378 693165.2799 419811.4816 518074.0667 479790.0358 510318.7083 357984.1774 0 565330.1937 612091.7662 548979.729 409024.5514 514266.0132 673069.3759 480122.3477 550928.9227 567481.09 638640.0331 533275.9518 802939.4243 684103.828 424172.9535 285304.3936 514265.361 444092.755 441218.3709 486772.4999 1157216.56 2161972.298 677328.1213 910013.1163 2206183.742 2011124.905 1090425.82 746350.0742 774182.0129 934657.204 642807.5152 468117.6512 998985.5831 1114370.832 654710.702 741587.6231 1101234.601 1074042.081 485694.9439 437380.6005 699343.5564 993754.7012 380445.4478 290276.9066 580235.647 581493.0584 546706.4959 597376.4377 520346.2285 101479.2897 891282.1812 449747.3869 481496.2904 0 0 528282.6667 461318.0508 537310.99 654396.4541 310806.1543 0 366404.2834 709396.126 522728.7144 289963.499 495107.6746 173128.4249 763136.2858 1386247.299 1722505.499 1367549.553 475450.9713 1357843.557 2722207.917 1072760.972 841687.5762 707012.3812 923780.9778 681640.0032 1087459.811 962584.4466 586841.1823 935094.5592 337432.4264 542836.826 627396.0593 803969.3491 724673.0483 0 0 0 757588.0558 601472.8966 438138.0318 687510.3227 736144.1004 572247.5658 525504.1624 602653.2013 453633.658 311449.2144 0 805938.0959 564963.6382 406422.015 429470.6115 364263.2227 372172.3162 934426.9414 472976.613 0 240561.632 370074.4 1522987.158 1820438.088 1324834.212 759568.0504 - - - - - 265.1512 281.4 4 265.1541_31.3 0 3589463.364 1213027.197 1224390.344 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1195292.105 0 0 0 0 0 0 0 1347939.569 1440859.854 3060453.938 3668268.436 1457569.571 1794489.387 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1190061.686 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1714859.654 0 0 2481991.491 0 0 0 935893.5796 841211.6109 3482664.211 0 1346739.43 1312815.948 0 0 0 0 0 0 0 0 0 0 1548828.482 0 0 0 0 1242651.549 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2293698.842 0 0 0 0 0 861590.5515 1464558.46 2854618.901 3808441.807 1756903.809 1197735.665 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 949639.76 0 0 0 0 0 0 0 831837.9206 878740.6301 3944384.842 0 C10497 Feruloylputrescine;Subaphyllin M+H Unique InChIKey=SFUVCMKSYKHYLD-ALCCZGGFSA-N 265.1541 31.3 3 265.1649_15.7 638329.2381 0 0 0 2511919.87 1742885.793 2130725.647 2776698.772 0 0 356825.0576 390575.8863 418693.3397 0 0 0 0 0 0 3984837.258 4917640.673 0 0 3535848.565 0 871497.9199 0 583649.3146 530952.869 338737.3624 0 0 0 471733.8866 0 332493.6503 0 372913.8883 0 0 448397.9483 0 0 663900.4356 525624.895 1575556.079 0 0 0 0 0 0 146721.5978 162918.2897 0 177570.6013 148241.6827 0 0 0 0 0 0 0 0 150766.3391 137804.2705 151844.8768 0 235159.1692 0 0 133318.8818 148582.4488 17832642.81 675981.0823 21966804.85 162294.6167 0 8085950.941 754367.539 0 149653.5179 0 0 0 141624.6839 0 0 0 0 127461.2506 124186.2249 129370.0625 164109.5763 499605.8857 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226066.4869 0 0 0 0 0 0 3311535.336 0 0 10064184.75 0 0 0 0 0 0 135699.7779 0 145058.4003 144351.2767 146523.2513 0 0 6150019.348 0 0 0 0 306829.8871 1617199.039 0 362973.6312 0 0 0 63122.62502 1333396.585 215350.3856 175340.8657 93993.25026 215660.2238 0 0 0 1608712.225 0 2478356.981 91455.50687 0 71897.08255 0 0 125296.2285 879010.0125 0 0 0 2084883.352 3450986.09 218436.3384 0 C09876 Lycodine M+Na Unique NA 265.1649 15.7 4 265.1799_12.5 484041.853 210705.8294 2183950.169 2026716.405 154539.453 33754.21796 235510.5478 279421.1846 429608.9077 295870.245 185429.1618 214474.7833 290994.728 417556.7757 354720.5902 337043.2447 303681.4739 482560.7183 271503.7256 1749637.432 245008.1788 134040.9249 168294.5856 185371.0673 209119.0179 187771.2026 308409.818 429564.0918 261033.4256 451789.4117 485731.0215 237495.722 206941.3017 189464.2442 181350.9235 191343.1883 323232.784 268759.4491 160786.5549 247499.0524 274587.717 287421.6358 357906.9387 352571.6447 176169.9951 223832.9874 2848342.825 236194.4038 10546547.93 127698.3745 341220.2174 385241.3767 127564.2036 104088.0386 142143.921 139337.1599 151284.5738 145914.7242 124736.3231 155470.1352 118156.0967 141545.8315 136435.8049 114418.6587 143400.4413 130833.8185 119595.0609 125509.0476 136024.9511 96940.24836 117944.9019 125710.4813 124072.3905 91074.1798 15290854.14 100831.0244 0 121316.3872 121319.2268 7666683.504 1389778.242 130025.4217 118637.5853 81190.44083 91800.58341 93671.52084 114265.853 95699.16835 101246.4925 81582.30479 126211.3146 125165.8117 83601.78847 129641.7215 80258.87656 102210.0022 108539.9894 9015698.651 333544.5886 2106674.648 0 406857.5484 258526.7266 0 415929.4457 441997.7182 259469.327 383268.0191 708240.1269 701818.6169 595329.2981 586382.8885 432136.8349 472249.6362 0 392785.6142 413997.3674 261778.5896 515707.3346 332513.2814 466665.4323 360093.1763 358265.6711 488240.6673 203872.4938 0 446851.3528 0 0 0 439138.9059 378605.5009 0 0 0 384372.8881 302925.583 0 433229.4435 281051.7738 481022.9593 414172.6175 4039984.744 465370.1682 387335.5524 0 423844.7504 467563.154 472208.912 572880.4919 598746.5516 475789.3545 0 672933.4085 439148.7212 576579.4635 828476.6803 964886.1941 741367.2732 768684.5902 0 444547.5719 0 0 0 596499.56 622872.2588 476311.1711 606184.2452 559804.7214 499320.9714 388152.349 126131.7452 97635.64313 0 0 0 0 424695.4127 203734.9833 550605.716 454736.0053 327008.7394 341137.5387 460418.8918 651111.0663 648434.0458 188571.9463 532300.2154 462794.5306 960157.3214 C09657;C17747 Dehydrojuvabione;(4R)-4-(1R)-15-Dimethyl-3-oxo-4-hexenyl-1-cyclohexene-1-carboxylic acid methyl ester;5-Hydroxy-1-(4-hydroxyphenyl)-3-decanone M+H;M+H Multiple NA;NA 265.1799 12.5 3;3 265.1913_14.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20188683.15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76500497.17 76364590.38 76446410.07 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76540948.78 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1741990917 1952031252 2700106444 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C10756 Cadiamine M+H-H2O Unique NA 265.1913 14.2 2 265.1996_26.6 1447868.45 0 0 0 5564399.258 5715092.509 907933.1959 4407441.485 0 0 2037056.008 2169539.968 322184.232 1909005.466 0 0 9522052.218 8490882.259 2137030.753 1886193.673 10319288.79 0 0 2766011.908 5555169.73 5121307.141 2219104.707 1523166.635 4639916.085 0 1847682.964 0 0 3193193.187 5279739.195 0 883054.7047 0 3807096.661 3653455.266 2051101.02 0 0 0 4994743.387 4671573.069 0 0 0 0 0 0 7424239.771 7467901.16 0 0 0 1002581.538 0 0 959493.2282 902521.9824 0 2148071.026 0 0 4591789.14 0 2026244.922 1286710.297 4794123.374 1811177.035 7133148.406 6908351.583 0 1035928.045 0 2561191.224 0 0 0 0 2611010.002 0 0 0 0 4864417.159 0 0 0 0 7275110.043 6741116.362 0 0 0 0 0 0 7646400.031 7778090.171 0 0 0 470306.701 1836872.048 0 0 0 0 0 0 0 0 0 0 7556685.731 0 0 7919983.345 7525012.537 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7856605.774 7676146.433 0 0 0 0 0 0 5557672.198 5526267.929 0 0 0 7816216.193 0 0 0 0 2757359.838 0 0 0 0 0 0 798651.0178 2877031.085 5658179.98 5420025.227 0 0 0 1123195.47 7648356.402 1615528.52 0 0 2772230.642 12754414.98 2772908.462 0 345602.8943 0 0 0 5209619.558 5288834.601 0 0 0 1591875.129 C17044 Pachymic acid M+2H Unique NA 265.1996 26.6 4 265.2162_11.8 700071.4063 2008774.93 311913.0012 266231.8487 2524089.267 213408.2418 230816.5422 224293.8007 223000.138 219256.6516 225213.9169 240545.3673 185132.9071 252329.6532 263324.0677 261072.0938 149557.3728 171529.778 197010.3887 186891.0204 201129.7134 174692.7012 203879.3673 215067.8121 2260126.304 309470.4345 161185.8234 201041.1011 147078.9029 232894.9201 193810.0344 195133.4892 213850.5393 175407.7106 181401.2611 195224.7751 159106.1087 170193.7189 170087.5369 169813.6792 177465.6541 165347.1625 168659.428 183960.7043 2215235.405 1845265.432 142264.8123 156429.0251 201828.6808 634348.3774 197765.6343 238147.656 2538818.017 265966.576 228152.9483 233320.8949 286513.1052 257138.1304 241985.1352 244742.0381 207809.2608 230079.7891 213887.3468 332929.5911 331669.2303 319955.5089 292298.613 298180.7121 282859.4611 266072.5149 269647.6396 268467.0446 2340833.877 2167660.929 175907.8002 254215.4644 0 269721.1737 264837.0809 249491.8378 223302.1951 234436.3687 212005.0626 244269.6755 207076.1017 221143.2236 232419.1683 238361.4033 231974.8483 229882.5559 210908.9071 233526.8525 2428936.367 239229.4787 233472.9483 220053.6113 225478.6154 155362.1543 177005.6564 207736.4303 1954765.266 216722.4664 221419.861 206997.8445 214702.6493 219146.138 231814.4895 214291.7191 241382.6314 247344.6568 210250.4522 177954.6057 242778.7054 240373.5393 265981.2929 252970.046 241882.8232 208359.3569 231994.3736 242297.2912 5452055.135 1939983.754 204582.0649 225133.4724 204659.0803 187411.9869 220535.6808 244305.4063 170520.5794 197973.9811 204372.7899 177380.9363 155906.4327 188678.2506 227881.2618 220354.4361 213380.325 216930.2447 190438.3108 212865.7098 1982089.946 209406.8207 221162.1452 147561.6926 251968.0295 244541.7789 195822.113 208072.4051 269857.7345 148602.2998 177563.4445 227327.5388 202489.8687 231467.1505 181919.1139 220982.5249 274305.7438 175253.1512 1815651.942 250801.6249 238026.8773 198977.3622 0 0 0 213150.6575 211328.5111 164585.6386 224848.7026 195961.5195 185041.8649 225902.32 801365.0486 224917.7334 199309.069 238132.889 137051.7298 310629.4356 147988.6422 1253184.726 216243.5996 183818.3597 210703.1989 0 214983.5619 2590384.64 2450081.613 214533.0681 179220.634 348093.0335 816870.102 C16344 Heptadecatrienoic acid;(8Z11Z14Z)-81114-Heptadecatrienoic acid M+H Unique NA 265.2162 11.8 3 265.2527_24.3 8681760.334 14878204.98 3215902.006 2054768.742 2335351.7 2089586.777 3591290.935 5819452.568 2161827.784 3622880.306 2791291.074 3232793.249 2911065.667 3118329.853 3970604.976 3673968.31 3458917.908 3477001.038 3235393.557 4095134.045 2835135.421 3506097.415 4267562.493 3340226.526 2157309.452 2004054.429 3988484.102 2820386.905 3812955.549 2320405.445 3814150.977 4694778.908 4552648.257 3624804.049 3833617.471 2621078.349 3371873.639 3419775.469 4672866.267 4160685.939 3865131.94 3658540.233 3423615.601 2818082.662 1977138.368 2047413.142 2518790.397 1537916.466 16934443.95 14719633.38 1035031.939 2153210.817 1867914.312 2025242.836 4820611.498 4045121.821 4464558.182 3282067.993 3491023.957 3050632.65 3388083.593 2584439.853 3351605.333 3718162.682 5056332.758 3735373.23 3928886.897 5246966.472 3173374.985 4573177.052 2994087.583 3886034.983 2229904.474 1800082.55 4170763.981 4241819.258 2997078.362 4375739.372 3006467.636 1578721.692 4105652.047 4414392.119 3597650.63 3542751.141 3365464.726 4425587.478 3946986.348 4186445.509 3423220.856 3982836.72 4182665.953 4241827.665 2017754.422 1868949.964 1881967.842 5442613.353 15650590.85 14768077.33 1015288.406 2538446.806 1805574.676 1994551.327 4435756.871 3299543.852 5112352.563 4587068.061 3700464.464 3652084.976 3358882.06 4243008.548 3362860.812 3722175.651 3342683.92 3574549.332 3744702.76 3754947.239 4320470.205 3521458.665 2163304.173 4141483.006 1990054.668 1993304.712 3184132.773 4285682.788 4396965.075 3661215.521 3318343.102 4435551.857 4501285.167 4848030.937 4726818.717 3962940.555 4656392.415 3729296.154 3088255.439 4000548.149 4188354.652 4907678.319 4859610.898 4244247.309 1534200.334 1394111.57 101187.1541 194565.8851 15629792.86 12564706.1 1492302.527 1178099.216 2378734.83 2143950.47 3395169.232 3990995.025 3439340.937 4114034.847 4017806.515 3354415.575 1597790.623 2653956.438 3121100.531 3834187.201 3254545.017 3413161.944 3615095.504 7674795.402 3519964.034 3054319.361 4018254.867 2224725.687 2150624.84 3170785.052 3301017.092 2607503.898 3744361.024 3281974.593 3746224.57 4495488.497 1763752.528 3988735.327 4573925.555 3588864.311 3988164.638 3640324.309 3853263.006 5158341.734 4306469.415 1864372.475 2155389.868 1771416.476 1072742.423 13857365.14 11348178.63 C00823;C03042;C03045;C03195 1-Hexadecanol;Hexadecanol;Cetyl alcohol;Palmityl alcohol;16-Hexadecanol;(R)-2-Hydroxystearate;(S)-2-Hydroxystearate;(R)-10-Hydroxystearate M+Na;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple InChIKey=BXWNKGSJHAJOGX-UHFFFAOYSA-N;NA;NA;NA 265.2527 24.3 1;4;4;4 265.9229_164.3 837096.8954 2219609.607 2147788.339 1490207.397 1128100.528 794182.5627 1397049.206 1772263.168 1157284.297 858514.2883 927573.1385 1069386.091 1312937.783 1062690.307 1402788.58 0 1992307.776 1862124.765 1853772.322 1647819.137 1501201.225 1297330.356 1211732.825 985296.5299 1107688.405 1148311.149 1704092.638 1358648.906 1649439.579 2252521.289 1695607.967 1318348.038 1518145.016 1644014.047 1457315.996 1093368.35 1192274.871 1189257.087 1597071.524 1405838.236 1538604.683 1753517.583 0 1620767.335 1491380.848 1130104.087 2813677.473 2340764.024 2533189.728 3297922.739 1264152.596 1675751.766 1581003.758 2312123.32 1420552.687 2230647.604 1100498.227 1872153.191 2323119.048 2431042.853 1585785.138 1978117.755 787228.5535 802685.5541 1942989.102 2364309.138 2111547.698 1675535.021 1911389.607 1197782.597 1629891.266 1650469.424 2312403.901 612738.9744 1827563.469 1588638.824 1650182.534 1825011.891 1684787.881 1278122.629 1519971.477 1294756.325 1351023.556 1102238.125 1211778.239 1188197.939 1152238.678 1543437.466 1788077.277 1062411.969 1862712.164 1138072.684 677725.182 827398.7548 1853938.815 2236382.069 2655897.629 3077632.641 2054728.28 2910619.948 1809760.108 1932962.814 1218391.169 1732229.316 1493151.802 1404696.088 1117426.224 1596918.93 1513563.578 921910 1338545.886 1448999.545 439111.5189 1166600.556 1429997.123 1721107.337 1568895.443 1184797.604 1350507.735 1591216.654 1701634.579 2064769.748 1361413.239 1826532.723 2900594.799 1002142.175 1406741.438 1122448.92 939997.1583 2222587.041 893985.0421 1617380.694 2140301.046 1692981.397 1660767.648 1476556.415 1472789.186 1558871.534 1429581.112 1179825.722 931893.424 785236.3231 2689325.123 2514407.819 2653360.258 2096130.717 2755759.535 2942696.716 2124962.051 1527723.43 986676.0773 2143395.352 1801848.193 1725349.661 1228228.238 1567637.72 1012604.233 807128.8659 1705419.653 1348741.272 1142884.985 646307.3045 1001416.059 1224310.829 1239118.404 1312243.935 1523298.239 2077025.479 2040086.622 1000196.551 849457.1991 1332448.644 1759769.589 838338.2826 403808.1725 2023613.191 1196137.446 1778919.444 1421815.192 1689877.876 1570581.854 1596638.87 1411218.708 1252171.551 1168893.387 1325106.956 1428796.272 2755804.486 2704447.965 2463648.652 1142068.539 - - - - - 265.9229 164.3 4 265.931_79.2 2217262.495 1735663.078 1115869.904 1311123.306 1719719.892 1830194.327 449113.7869 1002284.867 0 1237076.084 982933.0356 0 146465.6345 1117195.024 1335802.518 729300.1244 0 423545.0804 766251.0791 708215.6806 839215.8815 2389561.567 0 409360.941 1555448.218 1658346.648 0 0 867083.2981 0 0 664376.7884 0 0 894718.2158 0 219479.9047 820545.1606 639238.1433 1161207.827 1442834.916 456807.8961 0 1072818.324 1520989.208 1733522.974 1326648.797 1064743.621 1868904.482 1831997.973 1052793.426 1011815.204 737781.8551 626015.631 0 1133702.172 980736.1674 119787.3229 911084.1962 391430.9518 632161.3505 0 535457.1353 1792009.526 334937.4672 640988.2199 827384.9694 1002375.066 481057.5976 1192134.295 774586.3019 1430997.736 717594.6723 686747.3306 832542.3634 900545.6773 271220.1556 169540.2824 1247729.598 451569.294 830022.6763 535004.9673 2228353.443 1736771.178 960833.5355 359079.4003 1249457.901 679536.5364 1092784.046 1692532.206 812350.1123 460304.9334 2142872.334 2259483.163 894567.9369 1070921.416 2083532.255 1478282.557 1023082.525 857464.3816 551892.1715 519606.0031 238338.2399 461065.7637 432359.4311 1353057.739 784857.0134 1675644.361 2396712.724 0 1041894.247 277003.0209 1863713.196 1559288.719 337596.5926 636709.3291 614703.0373 414789.9676 845217.8576 559705.0031 429564.9103 486840.0444 243277.7056 1004067.867 0 874290.8646 620127.6691 0 258393.1158 260456.9756 1224390.615 348255.0152 252955.0445 827892.5451 285926.1796 856602.9094 1133186.109 946467.9448 1792420.659 790593.4417 1261197.833 1175058.676 757706.5274 904976.1641 1486149.147 1015231.975 873926.8375 832479.6474 586291.785 610535.6392 740350.617 534230.7194 462318.6998 473277.216 539741.439 474088.3691 891093.5237 0 0 904247.0548 1202051.107 1310381.123 763270.6621 0 0 0 660392.1962 571941.1737 584022.3665 644887.5572 899409.2789 0 478132.8752 729593.0125 982598.9552 828984.999 947192.2511 619471.3504 1310223.153 748136.7162 560709.3294 902366.2127 833593.7135 583369.2933 844160.5624 956700.2293 949951.3641 884057.8627 880662.4558 1052402.396 1836844.931 C18238 cis-Chlorobenzene dihydrodiol M+NH4 Unique NA 265.931 79.2 4 265.9498_191.4 0 0 0 0 1253351.243 1108089.329 207928.1286 571096.5378 736174.9281 949376.9925 879966.3407 976949.2232 416957.118 883043.3992 1037155.192 0 773856.3587 731431.8944 407514.9517 662883.75 670676.2148 602612.6868 1000335.322 723629.4004 1392957.848 738488.8247 714462.3735 480525.3135 453432.9683 413367.0587 270386.3047 590438.427 780442.6756 462248.0286 502192.0745 269937.2634 545018.462 176444.7163 563844.512 539052.4389 711419.5655 0 0 0 0 1399369.696 0 1157312.047 380352.5917 644541.4105 1123351.672 946471.4482 561012.2745 648382.57 858569.8073 807740.6078 540077.6703 571127.7893 441929.4087 752345.9089 662122.838 811226.3155 1206114.123 0 676793.0624 0 0 762154.4241 0 0 609953.2636 480126.0224 448012.6018 439522.6784 510513.4864 344707.439 0 0 0 0 0 376052.5463 0 0 312645.5243 0 0 332560.3931 433691.7218 460864.4439 449005.4645 435015.4031 0 422996.6129 398936.8423 350460.2207 0 0 328103.9931 613398.1489 394172.0122 395020.4154 0 0 0 0 0 0 1431439.036 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325695.1896 0 0 0 0 0 434049.7885 868617.9529 0 493639.8315 0 0 353560.897 372416.0258 968499.0195 0 568922.4696 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387148.4791 454777.0448 0 0 0 1391562.82 0 0 0 0 0 0 1485360.536 0 0 0 0 0 0 0 576607.3723 0 399693.5797 0 - - - - - 265.9498 191.4 4 265.9572_71.6 234594.5912 2693763.941 1040600.166 1130593.51 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1061241.185 974921.0204 2330972.759 2851862.704 702646.4215 632145.3255 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 509483.3922 677532.0418 2386097.649 2245418.095 871404.981 737698.9593 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 465170.1837 555640.8538 2310556.794 2249961.925 890957.8644 886240.5714 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 757930.8046 794001.5142 2810960.626 68754.603 - - - - - 265.9572 71.6 4 265.9623_14.5 974030.4551 830891.9608 705185.9732 1103980.165 1377994.309 1491179.721 1907428.446 1627053.762 1828423.782 1949521.065 1872894.038 1999961.557 1865811.767 1843108.728 1836892.699 1812611.157 1534673.396 1866347.816 1878654.713 1735625.117 1884215.914 1995021.424 2050294.181 2060686.206 2241062.204 2273170.393 2082470.303 2012706.928 1988017.79 1834836.609 1905777.069 2135216.383 2163945.651 2102421.87 2343108.334 2469184.451 2287104.788 2210723.141 2263904.813 2360929.291 2123346.724 2088277.913 1887255.378 1969272.54 2224607.719 2229922.51 2001879.312 1975269.126 1630741.055 1494994.213 1755670.094 2032321.011 2190849.538 2370828.744 2083532.496 2111722.686 2377891.461 2283721.512 2391565.597 2568657.97 2461134.315 2550775.431 2503547.097 1855516.944 1399461.649 1529037.382 1809390.678 1876514.938 1845493.633 1760131.508 1756030.179 1786849.233 2823966.67 2728699.016 2042399.048 1857109.966 1711882.006 1722679.818 1763887.028 1579317.72 1549935.837 1576128.106 1438640.006 1785931.173 1794543.091 1681131.558 1744416.226 1935430.988 1875452.13 1905224.238 2044817.73 1959700.289 1934010.473 1821492.413 1647223.223 1661949.063 1681843.798 1836054.825 1820685.016 1740172.158 2014320.825 2583149.734 1978030.812 1973301.542 2051090.165 2024531.835 2158998.586 2077591.705 2077618.829 1848718.621 1776915.01 1953447.425 1971961.462 1799520.062 1975777.85 1862361.837 1951856.027 2034416.301 2057797.345 2099546.213 2520819.919 3045736.21 2217143.513 2191187.837 1674622.252 1696993.998 1927583.716 1789242.727 1626111.957 1435026.41 1476746.035 1547877.488 1675669.904 1632113.497 1664736.091 1814794.514 1932113.796 2017035.949 1746168.612 2047739.966 2177525.974 2143091.602 1810331.819 1841555.848 1583106.075 1930947.57 2034768.068 2095349.253 2315989.962 2731776.566 2179469.329 2323409.634 2344993.758 2380545.748 2313102.341 2262744.001 2349826.916 2233178.601 2178581.008 2248091.088 2258607.655 2291476.455 2228976.266 2063301.861 2113771.877 2269035.621 2282962.879 2417324.545 2437141.256 1829506.849 1466285.082 1280958.248 1331873.578 1354859.403 1341563.429 1291251.697 1324297.699 1326572.493 1217530.514 1354010.075 1349022.557 1309499.656 1312537.252 1328295.605 1357203.647 1358966.214 1395062.042 1339088.129 1324614.726 1291717.546 1337857.4 C18775 Benazolin M+Na Unique NA 265.9623 14.5 4 266.0064_98 0 0 0 0 0 0 1197702.12 787872.8341 0 483426.7286 341810.3332 0 0 0 884144.1112 0 535805.4321 1020309.891 420982.4987 333907.0972 539472.9732 0 686494.4245 521876.2801 2075349.915 0 409466.2144 292411.758 668572.5616 872440.6756 700438.763 665320.8628 300624.0841 708717.195 688348.0714 0 0 174811.9275 1010420.796 972397.3603 0 0 0 0 0 0 0 0 1618487.129 1827756.944 0 0 1324199.676 1391036.114 696779.9229 827691.6441 896843.4536 594927.2439 808478.8584 0 586239.6343 880347.6275 0 0 420303.9855 0 171641.977 824823.5288 0 0 481947.3279 441222.3966 1152753.25 978801.2249 320493.8298 761658.3816 727842.4185 232437.9509 0 0 0 0 0 155232.6171 417339.7966 0 284443.8367 459600.6235 698084.6016 740127.6617 649791.6376 709572.4345 1345362.755 1268690.309 3150578.725 4196357.735 1902502.155 1451015.079 1507130.543 2507889.592 418914.8071 183259.1394 497324.0024 0 0 293522.9936 0 541763.0802 332994.4858 0 0 118970.7295 727991.731 352199.0692 0 336455.2502 166501.581 635140.0324 963164.822 560917.7645 230057.9187 284311.3593 0 0 394151.7278 906516.2252 557554.8285 754351.5811 0 0 986614.7674 81170.20025 1345271.032 0 0 462620.4995 473191.884 459274.6343 1062117.341 880067.082 324926.591 384621.6585 2531389.436 2449012.607 1792675.451 660798.0728 551697.5273 502218.2435 436335.4433 444279.3353 545981.8728 335934.6831 499913.9258 426919.3825 538517.6015 539184.2672 504127.7857 607686.2237 430464.8237 454309.1212 607191.352 794832.0543 585059.9102 615408.5365 0 452606.9588 529215.6609 376491.3754 411999.4295 646868.3892 631650.251 425217.6583 436322.2958 501041.455 527567.3156 525999.9589 558116.4851 467465.2062 771527.6807 498349.0233 0 490622.1526 525530.8563 543424.4221 587814.0475 477181.5558 495685.1654 448156.9699 654300.5806 641588.0045 0 C18570 Chloridazon M+2Na-H Unique NA 266.0064 98 4 266.0164_114.1 0 0 0 0 51567119.72 50759117.66 3095012.672 17104767.15 21107259.42 50507774.51 35945088.96 29448604.64 33321290 28966000.55 5069019.626 46890861.42 19851504.24 2779126.237 15518444.17 8300659.491 22427841.49 63426356.1 8270391.105 4080822.278 45804271.77 48913068.48 8406975.768 14749459.64 22070721.99 20327817.92 17393904.05 13612667.28 39191523.23 12948748.3 22679389.7 30483975.17 20535800.85 20177643.24 3427843.66 8130380.595 7864700.482 42964068.7 47632405.99 29716464.15 56188683.76 48338743.04 0 0 0 0 0 0 8546018.364 8733306.198 30204425.82 9199912.242 14333580.62 21906034.12 20521298.86 20155734.2 3767903.753 8020243.551 27756063.72 16942305.29 24885525.02 11191339.62 12976903.09 19452570.25 18640527.58 19432989.32 13201838.54 26795709.4 4878891.237 4062986.997 17075207.88 47802921.81 19260712.87 6965240.452 17127287 33524953.59 13582251.75 18219095.7 47166157.28 73113044.86 19472286.22 56279919.02 30623918.48 21049180.71 18169062.05 72883252.9 13624174.01 27558932.79 47646879.07 46413978.44 0 0 0 4239311.791 4343947.994 4148245.77 6226910.974 6348440.681 31116583.75 8917146.356 23999119.01 13886575.52 15833181.7 15537544.4 16376198 13569519.75 24598365.46 12269904.87 53505424.02 20929123.05 10019493.64 13672184.83 12007007.38 16388761.34 18824942.13 16515899.67 5753238.042 5527355.429 19009324.41 14852005.13 43132676.6 45745829.13 15956060.27 24021565.2 118451389.2 72401005.7 52717940.44 23154096.77 32344481.17 13992694.45 43327344.15 14144247.59 12125698.27 16041055.15 20408478.63 20285358.78 21729355.86 20213344.67 4213489.121 4107296.172 4220266.281 4006466.378 4283543.349 4061638.582 4767610.604 4829829.061 22688991.79 5380973.545 6222650.233 5763809.867 16977451.14 33441515.37 15573078.73 24690470.03 12868365.89 24279631.46 36612987.88 55495907.37 50173734.51 28926755.01 16925574.1 29330255.48 11355608.32 4930436.952 4662810.508 37382325.94 39108218.27 19438995.46 6764226.167 26944128.15 46874011.23 109634863.6 29677099.39 14459592.32 53035288.54 20141013.83 32315251.74 19599281.37 14967618.34 9953697.945 17524867.98 18164485.7 16104906.43 4335475.628 4023411.813 4076746.702 3788958.892 C06206;C10986;C15249 Benzoyl phosphate;Procymidone;2-(35-Dichlorophenylcarbamoyl)-12-dimethylcyclopropane-1-carboxylic acid M+ACN+Na;M+H-H2O;M+H-2H2O Multiple NA;NA;NA 266.0164 114.1 4;4;4 266.0236_196.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2028065.182 0 0 0 0 0 0 651673.0594 0 0 0 0 437097.5705 0 0 0 0 1024533.317 984719.1462 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 899602.5308 0 0 1085579.448 0 0 0 0 0 0 0 1234261.206 0 0 0 0 0 0 0 0 687199.8018 0 0 372119.2211 771262.1707 794230.0394 595753.2333 813706.6453 1814455.522 1636008.923 0 0 0 0 0 0 522520.0099 511375.7345 0 0 702057.7595 686097.273 0 453404.1017 796122.9633 557051.545 463046.348 923753.7517 1401340.596 1128899.013 975483.3476 772104.0388 731926.0212 928935.0485 1247051.379 871305.136 514877.1058 377436.2644 604922.1182 703974.7915 933110.8328 1245802.919 778399.7101 1364915.925 1425355.538 0 2267072.792 902187.9379 304680.9162 672001.7772 1453433.419 559782.1208 639692.6186 837868.5926 1965866.17 1621248.066 2785572.073 2294450.77 0 0 0 0 0 0 274883.5061 193385.3114 851338.3967 280824.9263 286240.5057 303498.4459 996806.6735 1364565.817 920370.6849 857853.3895 315577.8833 807033.809 2030454.509 1866283.021 1174567.479 655339.5673 325030.8859 1363674.472 935376.3969 280690.4334 210425.0303 1603612.912 1574911.607 1509502.451 402866.6552 1590827.124 2342277.805 1564083.349 1878796.923 870427.9452 1218112.05 1852688.957 1798183.48 1281909.401 849197.323 1935998.586 1831877.372 1877320.402 1793752.072 0 0 0 0 C18832 Fenclorim M+ACN+H Unique NA 266.0236 196.3 4 266.0281_60.7 6413901.151 1643480.1 2152166.564 1938223.7 10846378.49 10572253.69 5718790.202 5460465.783 6221220.47 6225105.847 6037646.488 5022331.887 5774667.358 6532835.495 5933474.165 6527673.182 6798146.105 6676570.961 6277304.157 6023529.757 6520900.184 7718250.733 8657462.138 6869998.769 10107298.41 10529172.86 7930261.219 5546366.335 6067003.973 5983548.477 6836778.749 6689721.345 7289715.275 7149838.22 6633884.163 6257432.804 7255573.958 7726544.634 6792405.126 7506568.602 7215083.49 8281382.916 7317715.241 6526367.058 10370342.26 9799700.742 1668605.769 1675994.87 1301123.105 265498.7118 3523167.103 3996368.104 10199721.23 9955004.451 5595701.712 5132196.022 4996487.948 5279970.956 5462233.415 5272802.62 5599880.175 6116326.58 6495475.37 6698245.711 7691047.801 7061784.768 5966120.779 6526109.924 5732630.287 6114206.189 7502710.615 7566601.306 9975351.652 10693277.69 6504169.051 6502189.818 6913104.313 6212109.495 6583516.677 5433515.397 5301685.449 6550137.026 7004827.398 6736588.46 7587689.968 5749196.973 6008604.825 6710215.713 7664035.332 8224261.745 8459684.542 7861516.333 12166658.61 11916593.92 4010929.654 4917536.77 111982.4268 1352297.295 2527856.543 2440128.983 9549788.863 8942634.246 5815890.756 6198666.311 6721610.593 7089269.108 6303979.673 6965968.675 6148055.867 12573607.63 6634553.448 5303299.316 6761660.53 5666711.651 5798032.863 6138559.848 6489429.536 6152169.272 6176698.611 5943929.224 9356186.427 9130416.172 7251382.643 7735972.976 5802011.531 6219335.368 6832256.208 7390976.776 6397456.124 6161404.974 7296388.091 6989727.201 7402996.826 7868784.798 7328238.362 7391414.018 6834879.656 8506484.829 7053094.497 10454336.95 9996283.273 9575587.739 2073165.41 2210545.538 530680.5254 1630892.534 1160564.866 991945.3796 8699709.83 8124669.958 7323960.849 7366658.504 6093745.749 6852381.026 7277682.662 7641095.416 6928348.116 7180932.567 5737658.394 5594078.467 7953866.45 7396345.473 6625534.712 7196820.374 5843066.275 7995600.661 7505758.254 8168365.535 8207791.024 8446996.812 7834201.206 7776461.256 7169755.003 6545581.412 7769616.613 8274428.816 8779926.063 7266540.543 8901960.929 7802275.115 7825955.864 7678876.283 7878689.127 6491588.26 7103321.5 8237343.626 8840416.18 1178462.372 1371756.984 557574.4792 4571553.254 C01100;C04324;C04434;C05364 L-Histidinol phosphate;(1E3E)-4-Hydroxybuta-13-diene-124-tricarboxylate;2-Hydroxy-4-carboxyhexa-24-dienedioate;4-Carboxy-2-hydroxy-ciscis-muconate;4-Carboxy-2-hydroxyhexa-24-ciscis-dienedioate;(1E)-4-Oxobut-1-ene-124-tricarboxylate;4-Oxalomesaconate;4-Oxalmesaconic acid;4-Carboxy-2-oxo-3-hexenedioate M+2Na-H;M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple NA;NA;NA;NA 266.0281 60.7 4;4;4;4 266.0832_44.2 0 0 0 0 925807.1437 0 2100151.05 2452755.161 1263017.447 1833092.706 0 0 0 1607134.785 2896823.293 0 2589741.819 923266.5232 1948724.971 0 1352910.627 723470.2824 0 2775613.713 1465937.331 1079128.045 2986918.751 1227943.993 2156682.321 3041296.519 2702629.502 1583227.746 1122207.232 988589.1874 4794886.619 4874672.156 3994517.813 1787239.113 1590005.62 1019075.791 1447602.195 1754295.469 1024471.032 1181771.71 1714821.688 2330068.904 0 0 0 0 0 0 998837.1931 1220433.496 1003575.479 0 1104949.768 596318.3715 500908.5707 2533006.656 1661791.721 1163117.067 823962.8593 3373998.623 363749.6694 900067.3538 1010569.815 873832.8733 6622161.293 2794310.03 3128751.148 3349294.434 2612755.006 3005223.831 3612449.564 5613766.315 1833458.929 693224.2901 1543338.346 2427289.687 1955075.988 2305352.901 1578086.739 6327220.466 716565.5812 777389.7491 2360252.257 2984195.354 1794251.723 4896162.653 1315265.817 2064901.344 4736731.985 4246002.452 0 0 0 0 0 0 2216388.234 1899667.763 0 3293322.586 958736.4186 203990.9585 2006758.143 2154647.387 707624.3803 4152993.586 1021449.191 0 2533335.595 158185.5 698684.2245 2735184.922 902817.4676 598332.9543 2752611.185 0 1920808.743 1830191.743 1493776.378 2030873.365 2175098.58 4101430.061 688281.6218 5944747.765 2082281.339 1067170.437 5214968.229 1906930.918 5400703.552 4523034.772 7181332.62 1675457.185 2758014.435 1572723.304 1130062.361 2908366.211 3189876.925 2940235.915 0 0 0 0 0 0 1817311.279 1767003.882 1239479.736 1164112.864 1123864.61 1439088.638 1295769.104 1146125.614 4419744.624 0 3252934.633 1330153.624 1740904.674 1607873.541 0 0 0 1786054.222 547289.8536 1945402.667 2075165.395 1543230.359 1838112.747 801107.2152 782948.7112 1932990.97 881833.3738 8383952.909 1566475.848 794468.5715 7017223.789 1231497.301 1700537.395 1224811.415 1657663.631 5762354.791 3786832.601 3011275.301 2671375.12 0 0 0 0 C10681;C12250 Furofoline I;Anhydrolycorinone M+H;M+H Multiple InChIKey=ZFFUGPKCSIVPEI-UHFFFAOYSA-N;NA 266.0832 44.2 3;3 266.1211_29.4 9370187.898 4720432.046 3128861.848 3204994.082 1043387.062 1461435.35 0 0 9902045.577 0 0 0 0 0 0 0 0 0 0 0 1355818.751 0 138988.1804 0 713263.9953 1928935.262 13805193.91 0 0 0 0 715195.5365 0 0 0 0 0 0 0 0 292323.3409 0 0 0 565476.1488 851715.1119 5787435.465 3062583.695 6844904.307 3500476.503 2297038.979 1586836.373 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10927014.98 0 0 0 0 0 0 6795712.426 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1980859.802 1622912.397 2843734.618 2054267.638 1470237.599 1796627.746 0 0 0 2328445.328 0 1461075.426 0 0 0 17539448.14 0 0 0 0 0 0 0 1145812.212 0 0 0 0 2018463.992 0 0 1240568.304 0 4023265.791 0 0 0 0 0 0 6909501.983 0 0 0 0 0 0 0 1570378.664 1482916.536 1538718.88 2173374.727 1919275.024 1347540.19 0 0 0 0 1141464.649 0 0 0 0 0 0 0 0 0 0 0 0 1738044.782 0 0 0 0 0 1000151.352 0 0 0 0 0 0 0 0 621055.1475 2754269.806 0 6041608.558 0 0 0 2066308.747 1792316.458 3105118.706 6151090.737 C00378;C00378 Phenylacetylglutamine;alpha-N-Phenylacetyl-L-glutamine;N2-(2-Phenylacetyl)-L-glutamine;Formyl-N-acetyl-5-methoxykynurenamine M_[+2];M_[+2] Multiple InChIKey=JZRWCGZRTZMZEH-UHFFFAOYSA-N;InChIKey=JZRWCGZRTZMZEH-UHFFFAOYSA-N 266.1211 29.4 1;1 266.1234_90.3 0 0 0 0 2270980.283 2314636.968 481180.3138 584278.9162 2583335.063 1134734.957 1038770.881 2390763.971 2709055.406 750958.2312 686103.496 1119193.988 1131549.241 369078.1789 1508353.756 172197.5446 1038319.242 1037313.989 681619.2525 1799855.406 2137669.558 2264760.892 1982096.506 1223187.964 731516.4085 1670866.082 1219179.338 1353021.016 1794246.808 692227.2367 504956.7119 1851539.62 2910418.176 751972.9698 386352.9773 1423606.613 569121.604 1810205.951 520877.1202 681755.2185 1968232.452 2162147.92 0 0 0 139015.2492 0 0 1102355.08 713016.6662 1239233.588 491663.8231 570065.2896 1306050.52 828279.8782 1578518.989 637902.1255 891030.8627 2201108.267 1077680.927 510822.0393 662023.1896 399933.1378 886946.1227 1720895.068 1390613.264 698874.6849 2112388.177 802236.0308 652839.7854 2578857.449 1069035.236 1094910.808 571628.8857 1007418.19 1859748.464 774011.4345 905645.6385 1341324.752 2596007.463 563248.4207 4492128.451 1314408.776 1095950.785 826313.5312 1863255.344 850932.1614 1396784.364 1794548.088 1781673.726 413047.1006 168216.399 654551.5836 453300.1471 535139.8032 304422.608 934898.8818 678884.4032 1558125.334 992928.2879 1199423.207 662110.0884 1041599.848 791772.6488 668985.9369 5702512.862 1951011.845 604098.7248 1965292.68 875930.6074 1048633.159 757090.9475 1017843.069 1135342.004 914655.1502 860867.3816 658088.5699 949907.3239 718457.2735 855589.4462 2477453.184 1443246.504 883611.4814 1153411.118 1872001.259 1970626.056 1291268.601 1152237.696 2371091.746 714139.8574 2399196.121 948088.6357 795694.4413 862085.0891 636615.9773 889685.913 1576273.835 1525506.716 663285.478 494424.3479 583417.0516 417658.4115 333601.024 343047.4212 676780.0989 670555.6212 1026680.101 411488.5818 612193.5425 676933.6519 1375133.472 1004638.508 1113805.085 609780.1816 883467.47 1980236.288 1338461.239 1603988.281 0 2313840.043 0 2409385.429 743079.5989 472155.88 505343.7296 1664020.586 1246838.575 1121701.328 515603.3036 1658916.391 1538105.568 2787459.139 1922503.431 660874.8536 1439815.47 1777959.622 1380043.32 1879891.89 922379.4992 1611839.497 2407099.067 1585166.298 1561565.699 410927.0934 315574.1301 125702.3543 559526.0104 C03795 N6-Methyl-2-deoxyadenosine M+H Unique NA 266.1234 90.3 3 266.1387_37.4 1631351.219 5116022.394 3280752.996 3121162.589 908293.0616 0 0 1322710.474 9185857.46 0 0 0 1218210.757 0 0 0 2316169.376 0 0 0 0 0 0 0 0 0 457477.4099 0 0 0 0 0 984757.9248 2747720.586 7960552.604 0 0 0 0 1521196.369 0 0 3581308.001 0 0 0 2939905.693 1818843.198 4506604.247 4629650.816 2545544 0 0 0 0 0 1907441.361 2307589.339 0 0 0 0 0 0 0 0 2922239.457 0 4835718.758 0 2475468.678 0 0 0 0 5120636.404 4966423.028 0 0 0 312517.3638 0 6023687.711 0 0 1130273.812 0 1726892.618 0 0 2512865.783 1226453.639 0 0 0 3131780.757 6926659.8 3306789.341 2753084.904 1474815.25 0 3336050.546 8906270.296 0 2475558.142 0 0 0 0 9408502.387 3580696.187 0 0 0 0 0 0 0 851526.529 608009.2481 0 0 593029.9499 0 1883321.17 0 0 3628498.303 1972990.963 1692201.22 0 2168829.725 6867353.247 0 1121244.785 0 3130376.899 0 0 0 0 0 1721991.649 2752312.605 1662493.065 2141910.945 2934420.949 0 0 0 1487003.959 0 6010467.787 0 1081497.372 0 0 0 0 2784152.849 2009411.671 0 0 0 0 4252921.942 5501616.123 0 1045492.448 0 0 0 1982504.086 0 972546.9802 0 0 0 0 0 0 5701190.634 0 4106347.572 0 1820042.489 0 3036370.899 0 2953233.477 2838772.26 C04335;C11281 N(alpha)-Benzyloxycarbonyl-L-leucine;Anisomycin M+H;M+H Multiple NA;NA 266.1387 37.4 3;3 266.1603_113.4 0 0 0 0 1875308.368 2012406.617 554217.1224 1375305.91 0 1126768.787 1355445.649 1675476.989 1793427.95 1485380.971 1137558.713 2132900.506 1692333.287 861123.5706 1267602.131 1026818.911 1325636.106 2020408.769 463174.3036 0 1927246.181 1508014.82 0 916461.2705 1880764.187 1965918.381 1688760.477 1000824.753 2288486.691 961595.6231 1561225.658 1797707.491 1373271.397 981074.8566 877390.4528 1232906.466 982999.4303 1061911.775 2218074.275 1906619.609 1852828.575 1339448.721 0 0 0 0 0 0 0 0 1655358.257 535000.4638 0 1723685.274 1366834.012 0 0 0 2454448.192 0 1391232.89 1382404.945 838305.5914 1913581.49 0 1881902.437 1499384.523 1135094.037 0 0 0 1190407.319 0 589400.1518 1066129.092 1194172.539 769119.5359 1145665.171 1367134.214 2158105.142 1125576.783 2218996.399 1953965.231 1080257.036 918820.2126 2205360.9 735873.951 1960844.464 1257903.009 1724048.403 0 0 0 0 0 0 0 505397.1713 1227514.506 870878.7862 1731498.005 916217.4988 1652595.308 1413125.766 1316653.441 855001.024 1527127.899 943464.8664 2481694.214 1896561.533 0 1116397.168 1190030.562 1048342.023 1486843.357 1718333.607 0 0 1549183.75 807368.75 2318275.813 2326718.104 945019.8919 952766.6726 2453566.408 2652138.576 1739037.921 1304019.872 2074752.508 1245125.98 1939645.999 885122.0504 415633.5936 1410620.448 1215518.065 1563280.218 1265630.01 1134687.11 0 0 0 0 449902.4642 0 0 175700.1256 1448777.422 753769.7312 755713.2955 739154.0735 1569000.195 1466180.636 813226.7751 2262605.659 1116359.133 1413367.196 1676539.257 1849398.192 0 0 0 1342438.114 1257139.45 0 0 1978255.507 2307375.682 1778202.363 570417.9331 1431330.908 2612392.159 2319541.592 2319177.381 1606438.173 1955070.333 1186747.481 1665246.91 1366661.304 1130198.542 699137.6512 1324840.122 1082742.803 745604.2567 0 0 0 0 C04259;C11992;C17615;C17616;C17617;C17618 NN-Dimethylhistidine;NalphaNalpha-Dimethyl-L-histidine;L-Oleandrosyl-oleandolide;Kukoamine A;Kukoamine B;Kukoamine C;Kukoamine D M+2ACN+H;M+2H;M+2H;M+2H;M+2H;M+2H Multiple NA;NA;InChIKey=IOLDDENZPBFBHV-UHFFFAOYSA-N;InChIKey=IWRAOCFRRTWUDF-UHFFFAOYSA-N;InChIKey=MRBLTJLKQIHRTP-UHFFFAOYSA-N;InChIKey=VZOUDULKCUBJHR-UHFFFAOYSA-N 266.1603 113.4 4;4;4;4;4;4 266.256_16.1 1850061.75 3373533.873 136658.9773 520660.4714 161463.1999 176262.5755 391947.064 109442.6408 0 294608.8429 341048.985 1002102.801 929439.1542 1046066.862 1145233.873 0 2841691.878 1159339.313 337715.8129 286303.3274 321158.0881 88035.74838 770506.1665 366616.6312 108465.2301 95363.47255 0 138358.3087 557888.699 0 1026007.098 2476572.077 298192.3647 1068941.013 1654389.621 129099.3704 0 343915.3455 537572.4933 267612.3953 1683543.454 851355.1995 1435407.181 0 0 840301.1687 0 63573.82894 3965203.908 2549006.975 228440.6396 192808.3774 201664.1899 246578.5216 383266.2007 74753.89851 524613.8949 119681.951 1340149.93 101348.7773 369652.956 161635.3505 1497297.038 692903.6022 725595.0559 321302.955 1587792.528 1500414.843 265830.9838 84439.35738 2187318.636 620994.6613 218945.4414 71100.9845 0 0 0 771387.9713 2549568.61 1085146.392 656937.9265 1105731.823 0 366920.7025 303098.7562 0 117545.1769 659172.1177 125383.8264 0 443325.9246 1785109.341 203503.2242 126566.0954 157617.9226 306866.9242 2986205.03 735476.3645 73372.94102 37135.35706 186709.8974 110159.9267 0 154854.593 485516.0796 686780.0901 340032.0687 80000.30116 1183698.498 0 941542.8631 501237.5225 0 0 0 0 1181882.445 485882.4944 911345.1704 2929242.364 227346.8103 147107.4117 135184.748 1466519.119 0 68093.36408 1385974.008 233886.5719 0 2134639.653 2554616.836 717001.1522 0 804849.1324 892416.8266 667016.6205 626358.5428 1195348.813 2135886.021 2129660.351 142154.5656 0 68460.21979 433138.4611 1296114.788 1523179.374 206777.8165 228527.2623 227899.318 295291.488 211677.2088 253300.9601 589129.9538 287620.189 1620209.475 921496.9507 2958345.428 0 0 0 1378986.379 0 0 0 0 0 250072.7559 992490.9778 252590.5009 0 0 0 1070076.084 0 341499.8811 0 0 0 1841349.382 229952.3324 0 0 0 0 2143428.189 327740.7664 348811.6691 201772.2965 226603.7289 1495364.817 1381788.905 C07510 Hexamethonium M+ACN+Na Unique NA 266.256 16.1 4 266.7527_51.2 2387207.602 18835511.75 9276433.007 8772741.407 2380805.361 2334843.097 1771666.619 2641311.39 0 2487696.733 499623.2918 2641668.581 6645228.78 2205908.219 2370677.463 3399942.098 2782292.191 2045733.935 2146478.537 1270108.318 4086764.503 2445324.656 1694394.404 2313852.529 2425542.77 3239683.322 1991662.814 3382830.586 0 2521359.83 2290167.212 1457818.381 2103464.501 2376453.683 0 3533709.127 0 2698080.19 2451907.602 2064850.659 2726119.06 2738449.399 2259898.011 3296855.836 2318170.222 2204737.857 8076307.084 8435125.351 12647194.46 16039251.09 10097976.88 10659157.72 1285627.024 1870857.188 2561866.857 2141770.608 2947875.73 2632873.224 3016230.409 2000620.954 2170639.755 2377394.607 3642255.783 2360233.044 2616814.906 1759127.701 2218827.961 3099776.713 2518409.317 4026036.475 2175840.716 909066.2294 1968274.996 1168881.322 2555276.698 2936087.823 3259260.656 1461673.718 1605884.509 4342127.167 1541972.133 2914488.374 0 3871891.448 1538890.915 6267694.685 2556157.448 1678457.79 2531771.569 2910403.913 3322952.142 2322939.546 1462933.194 1212795.904 10168553.72 9382511.452 13460319.21 15639276.95 9683549.656 8964559.946 814461.564 630508.2537 5473841.796 4205976.679 0 1740137.059 1780129.141 1978668.578 949238.4638 1457890.372 2321452.429 1470360.396 5996226.108 2341877.525 1988882.552 2449356.327 3067037.208 3629546.091 3344510.983 2473963.397 559792.212 565066.785 5432828.186 2481714.47 4373872.659 3146291.802 2121775.205 2374652.001 1577846.876 3537164.29 2597379.543 2413698.669 2952899.713 1145568.354 2276064.91 4370435.39 2203761.188 2143492.513 4208220.007 4017028.91 2660265.982 1852413.998 8375720.095 8099802.852 14238412.58 12363497.48 8039138.499 8094498.607 543819.1505 763825.544 2318899.068 874306.0582 2135897.772 7158611.903 2515968.809 2665634.114 3856577.147 7136227.475 1447879.377 2467229.325 2724340.565 7084234.949 0 0 7367443.15 1707792.321 1692893.264 1185641.099 772402.0882 2545887.913 2514130.085 2277024.08 2871825.608 2090517.905 0 0 4869722.535 3159311.271 3003028.756 2533848.968 1935114.739 1888520.813 2504252.248 2033247.009 2731395.837 1571820.739 1653078.877 8379632.955 8123429.32 14252893.52 2859094.675 - - - - - 266.7527 51.2 4 266.7773_77.9 533990.822 13763538.28 0 0 1068068.316 1508969.237 0 1400843.243 1577445.39 2420375.933 2020509.307 0 2747745.506 1883544.669 1424679.296 0 2270444.062 0 0 0 2222923.833 1955921.711 0 0 1694621.246 2241341.712 1883504.38 1655513.467 1678949.322 0 917209.2036 1819240.923 0 1151110.906 2596561.401 2438961.681 1165409.973 1461719.427 0 981239.8431 1857042.993 1562806.191 1947845.24 1409206.86 0 0 0 0 0 0 0 0 471565.2552 1369629.348 457855.0208 925923.5592 1520417.896 1953334.353 2012104.539 630007.8749 1520174.06 2517867.972 0 4851712.649 0 0 1014540.076 0 923636.7578 1093275.316 664458.728 4120989.739 116905.8191 479949.2323 0 1620922.287 2446998.758 475658.556 1108516.173 0 0 4557294.584 1882357.8 1822028.155 4158989.668 1899417.492 3092753.236 3494586.561 302832.6703 3501325.207 1017595.873 1037685.088 1004520.701 1187459.362 0 0 0 0 0 0 2265014.209 256836.5391 1974007.95 2145195.905 2716215.916 0 0 0 2434165.516 0 0 0 0 3209457.174 0 1565355.207 0 3377647.15 0 0 396476.107 123373.4947 2175216.302 1631836.562 1925195.71 4645019.256 0 0 5317409.204 1219791.926 750738.5221 0 0 0 1569873.864 0 0 1399455.074 671110.241 3351122.042 2299319.487 0 0 0 0 0 0 0 916372.0991 547937.2496 1496940.114 460237.3131 1227282.684 2018896.133 2041728.553 0 0 0 0 0 851570.1708 4203815.917 3820367.195 3765963.592 0 0 1659746.04 372613.7535 436902.0545 0 0 0 379809.6457 0 0 0 0 0 1414709.214 0 0 0 0 1474219.277 0 0 0 0 0 0 0 - - - - - 266.7773 77.9 4 266.8416_60.8 0 8874897.226 1144447.259 7249579.691 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3134484.128 3834140.446 13574412.58 20699822.21 5854833.957 4354477.91 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3475414.997 9829712.475 17137579.38 1976226.467 1456818.688 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3330593.277 1953185.637 11275149.51 13035848.13 4308888.513 2853905.476 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2589245.357 2740938.662 13821919.62 0 - - - - - 266.8416 60.8 4 266.8497_57.8 50462494.77 46920047.33 48011646.4 46418609.36 70011665.8 67653223.03 64018700.68 73039496.88 57039354.74 78407618.98 81565106.73 68593035.01 57828394.4 81205628.1 60791018.48 80753227.84 70615298.64 65280000.7 70717230.34 66046996.69 63338701.94 96718043.63 58190532.97 76243483.94 71297668.84 69622741.78 75649318.29 72834563.53 95692021.91 79633549.27 71146330.23 66790306.75 63663051.61 72590107.93 91842374.99 75446910.41 71072081.83 73508967.74 74458112.16 76161333.04 80882773.89 94339799.38 92047628.4 80153878.23 74270274.68 77437889.87 49769846.3 49279839.88 45141808.62 42918276.71 46928751.9 46253430 63429141.54 59912512.74 77079931.18 68472284.83 75020238.65 72296610.02 85183673.83 78065662.55 77146577.45 88117352.25 88954039.16 107595355.2 84520761.98 77544164.24 62776767.11 73568765.72 71398090.04 67922686.16 81133292.58 65064652.64 55393700.95 53790097.07 70368031.77 72226696.21 67370310.72 66080890.12 70627809.51 65897355.11 78673171.79 72548854.24 83930572 81371728.06 80057739.64 77735447.53 71515010.8 67626435.11 66810527.74 80008769.9 69155232.14 72648777.52 72927541.34 77222856.66 43919403.1 44993456.5 39524305.62 37393103.5 42560612.87 40633422.03 52234864.28 50775256.16 83317307.65 77964845.79 78215343.66 79165185.67 72648814.62 79488635.97 80211870.07 79024283.1 72941573.97 68444453.28 79187113.49 82872397.07 71971589.14 74502667.16 75121528.03 73744955.74 80745668.21 71835748.27 51328893.91 52327491.37 72558153.48 78996489.45 73620553.6 71092546.58 75542993.95 75302701.76 98530093.7 81990388.27 89376680.68 79819895.95 70246485.46 69971814.99 81589052.59 69281516.62 67736916.25 73352989.25 79061534.68 74374475.6 65565015.28 69011756.63 44407339.87 44181541.03 42167545.12 42463242.69 48060421.79 47730695.96 54590327.36 53916459.93 81188442.83 67729374.86 62555315.65 67428906.69 78313859.07 71880929.08 76203235.01 78834396.12 67776751.45 71084636.07 83093233.36 77686779.23 68183013.6 74059709.56 75759358.67 79752127.77 73859833.89 53234272.06 53697502.07 86020966 81847306.84 90639975.06 64194407.81 71813943.83 84265915.04 103834652.6 75586631.33 70724353.24 70218538.49 76648878.73 75509132.45 75646698.92 73743312.19 79484584.01 79382387.7 71017636.72 70058401.79 46528163.48 47630847.47 39760787.64 70920027.8 - - - - - 266.8497 57.8 4 266.8844_158.5 0 0 0 0 1643621.289 0 0 2924371.494 0 0 3491640.965 0 0 0 3292580.459 0 3495552.085 0 0 0 0 0 0 0 0 2807183.544 0 3220123.647 0 0 0 0 0 5100110.501 0 0 0 0 0 0 4433595.073 0 5381631.502 4275453.586 0 5018085.08 0 0 0 1917926.12 0 0 3432556.641 6409921.554 2623119.335 4605727.679 4087597.822 3199033.814 2664655.64 0 4166790.841 5844260.608 0 2508716.541 0 3106366.048 4368340.447 4005800.126 6622917.328 5031612.623 4139423.916 4626985.312 1613620.699 1083182.078 6283317.686 3750690.401 6183155.857 7022056.38 9490931.063 4797336.439 3817989.763 3393597.278 4293061.726 4188273.768 6669841.796 4006766.537 5859789.811 8086945.536 3649735.083 2053703.533 7933419.598 5791405.348 2510662.689 2892718.717 0 653451.0135 472044.6534 1798870.865 673049.6243 4479984.501 1188290.402 2741577.522 3146013.403 7438237.882 2769670.309 5043112.904 3346454.134 6467024.168 4025450.405 3396241.284 3890118.241 4217283.031 3667770.371 2155525.964 7208199.997 8462097.678 6016172.993 4236161.962 7566952.29 4850711.658 827244.7013 958483.314 5598521.988 4369845.602 3239455.202 2912582.367 5486203.26 6166561.377 3563938.161 5773921.074 3985413.696 4134453.885 3827312 3358226.96 2060278.197 2454096.693 10142288.51 4629852.136 5203038.77 5006163.195 2077178.063 2708613.246 703426.9003 2420746.542 2976798.872 657898.2559 882581.6656 1638901.116 3750570.749 5946404.066 3381160.638 5116280.569 9694482.119 8873980.906 3483007.388 3759604.803 6622674.034 2921611.477 3579708.328 3272868.676 4000330.665 3056267.962 0 0 0 3121824.825 8295464.831 3949988.975 3255784.654 4520392.189 6304799.718 3081082.653 3768976.655 2554646.209 3954445.244 4191614.97 2789971.56 3642135.928 4166414.956 5330491.648 3366386.567 4223445.744 1525398.174 3889154.181 6214175.741 3442167.605 4591415.017 422294.8683 6030241.902 832587.166 6389990.742 - - - - - 266.8844 158.5 4 266.9292_58.3 0 387692.5447 226262.4752 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1067892.229 799907.6692 2438272.007 1554778.67 0 461411.4902 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325044.9151 1810733.864 1711421.007 928118.497 691761.9661 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 769529.9343 866278.7257 1796505.328 853024.7068 660188.6523 711441.133 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 707701.757 676601.8702 1161324.878 0 C20300 Dimethylarsinous acid 2M+Na Unique InChIKey=VDEGQTCMQUFPFH-UHFFFAOYSA-N 266.9292 58.3 4 266.9379_287.4 0 0 0 0 0 0 0 0 0 0 0 0 0 1096278.176 762238.0588 0 744044.4922 1049976.14 764770.5831 1174166.344 1221824.128 0 1127403.654 753330.7323 1402868.513 1251405.356 1074809.51 1499032.466 652940.1074 2031460.72 1344633.086 1418290.53 1274020.294 1698421.506 1293127.066 1678566.44 0 697040.3939 1615912.738 1397350.198 1596794.527 672265.4099 794705.2248 1728424.781 1751303.768 1265438.023 695883.1588 656379.8792 954172.0363 500505.1561 733970.4037 720596.4762 1302591.261 1453368.189 1084304.89 1163165.614 1450693.131 1402905.597 1054282.712 1384122.956 1276915.542 1558185.698 1423799.463 1271645.146 1056740.413 1167389.426 1422029.775 1063985.759 1088795.798 1239172.421 1907354.02 1323983.549 1551728.015 1887823.915 1516043.995 1364616.018 832446.4037 896264.1854 1151371.784 1393690.41 1476815.488 1370024.732 1551143.4 1526803.847 1471270.5 1127289.107 1431931.612 1220684.813 1818409.702 0 2006137.147 984991.8269 1165923.8 1514976.97 717199.5068 896731.6051 1177685.947 878466.6549 726716.7871 948364.4547 919192.1732 1515511.809 1313833.37 1670611.939 1382098.042 1406210.261 1553054.745 740729.2163 838842.8894 903146.585 1064995.243 1534844.321 1106863.017 1456649.539 1276438.446 1573552.682 1482034.858 1421839.483 1445453.997 1798739.126 2295727.16 675850.4757 1587415.099 1218308.899 1303102.864 760740.448 1571705.537 1411498.341 593034.3323 757320.8472 1105343.731 1263838.46 1249494.338 1272889.835 1065108.918 1571331.175 1536994.823 1589314.914 1558903.536 1411674.022 1523223.746 1625524.413 1102817.201 1053473.842 700549.0739 1095886.845 985382.6402 1031778.193 1411862.77 1528298.685 1560555.049 919608.6311 1447466.062 1403384.938 1629497.783 1076784.978 1137985.004 1152890.08 941160.727 1248226.476 991023.4887 1047439.872 406534.056 0 0 983606.1478 1499264.813 2352853.08 1778799.917 1170490.936 1096501.55 1362223.248 497957.7338 657647.7759 1143465.525 1106298.587 1322904.287 843942.5244 274185.0918 1481011.283 1100790.352 1283744.962 1313315.385 886920.0615 1161690.508 1591032.703 1347105.048 1285287.822 1028393.435 705024.9725 1662132.31 C07280;C14352 Rhodanine;2-Thioxo-4-thiazolidinone;6-Bromo-2-naphthol 2M+H;M+2Na-H Multiple NA;NA 266.9379 287.4 4;4 266.947_58.2 932146.7156 4726563.955 1937135.385 986817.1118 0 0 0 0 824445.4021 1097919.28 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1384643.95 1414015.836 1573269.68 3279391.912 2163455.86 2561577.597 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1661465.279 2794722.167 2077469.616 2380435.066 2593292.758 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2035591.65 1038281.662 1333908.774 1999130.884 2045515.616 1119525.655 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1503916.49 1835199.655 3099598.882 527307.8947 - - - - - 266.947 58.2 4 266.9659_16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 62225.90938 0 0 0 0 0 0 0 57658.34337 0 0 0 0 0 0 0 0 75346.91803 0 0 0 0 67159.03961 78346.23772 64394.24423 0 86312.74892 0 0 0 0 0 86479.7911 0 0 0 0 0 104892.4708 0 0 0 0 0 0 0 0 0 0 0 0 0 0 51642.81256 0 0 0 0 0 0 0 0 0 0 0 0 0 0 115220.9703 0 0 84189.99006 0 48800.83359 80021.38591 0 0 0 66608.1613 89290.21812 0 0 145379.8098 0 106643.7704 0 0 0 0 0 0 0 82472.84703 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 83019.25705 0 60096.50125 0 69339.56765 0 0 0 115106.8215 0 115188.654 0 0 149975.0838 0 0 0 0 0 113221.4018 81452.95277 54037.99019 0 117840.0254 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 266.9659 16 4 266.97_79.7 913011.2816 2276687.096 1116318.024 2036861.87 861245.2919 0 335066.3842 509345.3894 0 0 981424.9846 768197.5617 0 0 233284.5963 462562.0962 606199.1743 306177.8424 375525.1938 354296.1357 304655.7399 1086671.492 469911.3841 432726.0663 442584.2016 802577.1435 180085.3976 149538.8845 372234.4024 0 228037.2151 385268.3531 239376.2 0 704883.5275 0 0 680366.7387 525065.9748 0 1187446.441 253854.1387 617342.2739 0 424898.909 807352.2444 1012138.24 1298811.699 1811319.23 2162135.115 1355197.912 1244091.394 0 0 478874.122 577209.8117 754839.9441 706890.742 0 749151.9649 491916.5754 0 1405752.42 0 0 0 0 0 936579.7352 0 0 562403.8717 279771.8251 194806.0584 424013.5217 733415.5407 808480.3096 131456.2293 0 386491.6692 0 0 278821.9916 495627.2452 252025.0771 0 324945.0053 683455.9638 477883.3854 0 562921.651 386971.4846 583782.7184 345924.6182 1120820.003 1225825.102 1987251.123 1760253.809 1466884.999 1573339.985 218109.0381 730618.7751 589449.4174 0 0 761174.7448 0 0 0 0 663122.7272 223502.8924 0 440246.0396 215273.0203 781800.05 404101.8976 566088.3215 0 885946.7445 0 0 0 0 764441.5858 704226.3208 312539.0733 611585.7995 0 714543.0643 341784.1647 395474.1853 338640.8179 0 0 457078.5672 491713.6777 309309.8176 762014.9138 0 318647.8128 0 1216782.592 1264734.611 1797193.12 932393.4225 862998.8812 917948.5228 248947.697 274974.4926 431057.6454 0 325769.2433 0 332169.8861 0 0 0 0 0 577928.5146 0 0 0 0 0 0 313953.2042 0 550533.7482 0 0 0 0 324586.8709 0 854470.3267 568723.1476 271478.482 678397.5097 0 0 0 442179.3242 417735.1733 316683.7659 368605.0431 2031741.312 1654862.818 1982436.47 0 C12829;C14246;C14248;C14354;C14355;C14356 Bromisovalum;Bromovalerylurea;24-Dichlorobiphenyl;PCB 8;44-Dichlorobiphenyl;PCB 15;25-Dichlorobiphenyl;PCB 9;26-Dichlorobiphenyl;PCB 10;35-Dichlorobiphenyl;PCB 14 M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple NA;NA;NA;NA;NA;NA 266.97 79.7 4;4;4;4;4;4 267.013_114.3 0 0 0 0 64416814.05 61858734.1 6805573.405 24196928.58 27941553.42 64240446.17 44378777.45 38066368.52 42280767.5 32585084.76 9014873.343 59621510.95 27005250.44 7550241.361 22192246.46 13233976.54 29030591.93 77216991.76 12529623.97 8288267.571 56776864.51 60118455.48 13508696.48 21704855.72 26476357.75 27964602.13 24066695.83 19928269.82 48655892.39 18494215.73 29669618.27 37872859.85 28286533.15 26752407.6 7600124.411 14013834.07 13361064.01 53358140.16 57808363.97 37734412.71 67593201.76 61026252.86 0 0 0 0 0 0 9797207.789 10082783.84 36670343.83 11299679.7 17406555.2 25878842.31 23203883.99 25703759.1 4710112.293 9250417.037 33996343.37 20252975.2 30834300.38 12902880.72 17974097.9 23530795.25 22743711.41 25626647.76 15833249.4 34748772.77 5314469.457 4142444.53 20618882.77 57032606.98 24308112.44 7860772.497 21418811.39 41129308.32 16770702.2 23025437.62 57256578.7 86712601.51 25749868.07 68849338.98 37527850.5 24985810.6 21602249.67 84938700.34 15956685.91 30271103.9 56463930.95 54194529.93 0 0 0 4677980.317 4617498.416 4621126.515 7424789.654 7655473.803 38399247.97 10695679.44 28957484.7 17743773.32 19723556.43 18710583.87 19716341.54 16692401.64 29972087.8 15317395.38 65012220.61 24771056.62 11218542.76 16696426.55 14099170.49 20236494.03 22541492.81 20192393.66 7213714.383 6277625.486 23085801.53 17143620.82 51285431.24 55374791.23 19327814.01 29166292.34 143216306.7 80142922.71 62901085.98 27809430.23 39220651.85 17177051.88 51912244.23 15846946.09 14501660.45 18012160.19 24802952.14 24645182.38 26067953.09 24748501.43 4605347.797 4423358.864 4569088.165 3927027.813 4046948.396 4043997.834 4933851.871 5195889.257 27681519.32 5858654.297 6605666.888 6312917.204 20082880.5 41193342.82 19556821.26 29581647.63 16370437.16 29526958.26 44536529.52 65966447.92 61314908 36091289.42 21025620.23 35416022.04 13475384.95 5088393.323 4776004.323 46667197.04 47956505.34 24339224.78 7292509.506 34821486.72 54021222.85 127040326.1 38148766.78 16413735.56 62302877.17 24512484.51 39628139.09 23745804.29 16706639.48 11436724.93 21324271.62 21706342.8 19213237.92 4311618.355 3709233.259 3764657.668 3732165.674 C17722 Narcobarbital M+H-2H2O Unique NA 267.013 114.3 4 267.0159_194 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283369.3664 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 799363.2847 0 0 0 0 109653.7917 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 730397.5404 0 0 0 553897.1492 739640.1504 264150.7202 0 0 453628.8581 0 0 0 217731.5067 1264699.157 0 0 1902885.291 0 0 0 0 358507.1899 0 0 1425017.388 0 2685262.061 0 0 0 0 0 0 0 0 0 0 0 0 0 1226145.912 1259044.947 0 0 221961.7026 578637.1313 0 2161404.357 0 0 0 1464671.315 0 0 0 1558019.448 0 0 0 1476931.603 0 0 2152547.566 0 1192864.955 1931221.198 1909896.309 0 0 0 0 0 0 0 0 0 0 C06585;C17722 cis-23-Dihydro-23-dihydroxy-4-chlorobiphenyl;Narcobarbital M+2Na-H;M+H-2H2O Multiple NA;NA 267.0159 194 4;4 267.02_112.5 0 0 0 0 5135258.739 4237606.614 0 1188726.643 2252347.489 4684481.427 3218797.668 2345590.069 2792236.814 2290386.165 0 4019517.876 1134071.543 0 1153395.22 361782.3321 1248995.497 6338727.803 424030.7577 0 4612148.566 4610570.474 0 1173308.197 1548487.647 1263678.809 1652133.411 0 3615198.878 927955.1373 1642258.411 2747965.272 1464432.633 1145661.277 0 216973.2604 681587.4476 3458466.417 4649438.443 3126307.365 5303372.244 3774812.251 0 0 0 0 0 0 0 0 1477995.777 0 0 0 0 0 0 0 0 0 0 0 0 0 1868279.414 0 0 0 387442.0667 0 0 5095868.772 0 0 892315.6387 2443667.102 0 0 3308137.58 5120310.98 0 3232237.169 1755856.406 2897096.408 1312626.939 4921218.118 1202544.391 0 2787029.595 3313126.006 0 0 0 0 0 0 0 711671.1194 2541681.841 0 2484540.499 1118575.215 1112845.971 0 1556570.005 0 2110692.416 1083122.683 5001294.291 2239101.965 0 1118281.129 880244.4461 1461682.011 1676319.566 1213972.959 0 0 1536004.967 0 3383753.256 3982411.896 1483425.766 2394741.753 10643721.43 6423039.754 4231392.448 1958976.771 2409773.355 1275092.266 3791039.476 1228895.293 1071168.182 0 1609593.394 1623849.384 1862115.716 1683307.698 0 0 0 0 0 0 0 0 1477416.891 0 0 0 1434968.275 2145143 0 1541773.339 903627.4004 1671000.88 2699766.693 4726961.913 3846922.138 0 0 2392408.048 0 0 0 2926780.292 4156778.766 1696321.62 0 1281642.172 3419113.367 10100770.15 2140588.353 0 4057205.816 1099299.518 3096946.031 1313443.442 1013597.214 0 1299369.098 1369982.133 1078864.209 0 0 0 0 C19930 tert-Butylbicyclophosphorothionate;tert-Butylbicyclophosphorothioic acid;TBPS M+2Na-H Unique NA 267.02 112.5 4 267.0314_61.7 97399233.47 27924194.48 34266011.61 35220373.4 146619684.7 138033046.7 86645901.22 81647926.22 93142567.91 85280538.16 88680525.55 72154606.9 84047038.67 93433587.38 84561335.09 85981003.44 91807176 94399043.37 85853492.03 86382235.09 91380507.81 107875011.3 118930334.8 100423462.2 132947310.2 136997120.6 92773111.83 84916787.24 85966623.96 90355191.53 94747201.96 95771224.34 103299614.2 103573506.5 96458938.26 96011965.2 106520910.9 108016400.3 94179946.15 103673516 103360607.9 112119017.8 87523686.04 92700783.69 131898990.1 135070241.1 32678998.72 33695537.36 20248607.09 7817537.32 57008406.4 58621310.33 127659266.1 129667454.2 82504218.79 72223121.82 68837094.88 75739189.62 82094316.54 70647462.22 82326139.04 87749542.12 96940595.86 85651362.66 109414092.9 102571829.8 84115406.64 99366832.83 82225827.6 85812269.37 107891573.6 105373667.8 138819317.8 138918884.1 93724719.62 91826312.31 95312633.36 86842950.32 87941230.35 82646275.78 76795328.09 92322655.1 101997702.5 93239507.54 106859486.7 81286773.65 89811504.93 96975154.34 108309227.2 116584800.9 120454403.1 116171836.5 153070717.7 146411878.8 60952024.33 65977874.64 11919436.8 15301597.65 43648016.6 44082493.22 126457699.8 123095895.3 79873232.46 92355510.75 95844480.02 105799329.6 94601784.15 109171821.9 88091994.28 64431115.82 95123494.91 77764405.85 96615893.26 81166121.99 82359754.7 91392280.27 93152242.17 89942474.82 94638649.2 90653813.6 122688587.4 125990335.3 105045314.4 108732267.3 85852676.28 93674844.49 98802001.04 109298037.1 88789672.6 80674914.46 98506239.86 100626334.7 107804246.1 112110116.5 101509723.6 100556668.1 94636411.65 122731351.9 99311482.6 142954347.3 146049199.8 131812488.3 40585782.99 40737081.2 12279090.25 19271368.85 29313275.11 29902313.78 103599037.7 106177421.6 96514248.47 101847191.1 86530025.19 96672585.63 103132950.3 105693078.8 102252909.3 98914479.94 83274082.2 83140668.69 114143905.4 105574550 98162376.31 105392573 90865505.38 111475779.6 107882125.9 107865429.4 106497547 115992358.3 108472750.9 104682170.2 103456779.5 93225198 112088072 113368155.1 123663081.8 103434801.9 78243315.96 110040025.7 107253066.5 109296810.4 106922765 93295682.32 100502330.1 116653089.8 118864202.2 31183097.32 33581085.43 20345699.33 71820172.51 C06639;C14905;C19023 22-Bis(4-chlorophenyl)ethanol;DDOH;2-Chloro-beta-(4-chlorophenyl)phenethyl alcohol;Chlorfenethol M+H;M+H;M+H Multiple NA;NA;NA 267.0314 61.7 2;2;2 267.0523_33.4 0 0 0 0 0 0 0 0 38328881.85 1478294.945 1474952.554 0 0 0 0 1592928.562 0 0 0 2499789.297 0 0 0 0 325456.7007 1053380.064 21155404.73 0 0 0 5855986.43 3227681.928 0 0 0 0 3688651.222 4305636.782 3024645.776 19103823.43 16164241.27 0 0 2162715.844 0 0 0 0 0 0 0 0 0 798812.7618 0 0 995360.1488 0 0 0 33559603.2 0 13687536.96 6337928.179 5237906.131 5078312.677 7701315.512 0 0 3493671.746 6995464.2 0 1062560.302 0 1152243.231 33866723.52 0 0 0 0 0 10677682.01 0 0 0 16108799.84 2803518.576 744606.7286 0 0 0 0 826216.6434 1268101.411 0 0 0 0 0 0 0 0 0 0 0 10098884.76 0 0 0 23306178.89 0 0 0 0 0 1853863.457 2669752.523 5711788.527 14119349.37 0 0 0 0 0 0 0 0 37061140.02 7491351.564 0 0 3854153.275 1455603.949 0 12831483.99 0 0 0 0 0 0 0 0 0 0 0 0 0 1216431.074 1668050.525 0 0 0 0 2708499.836 0 0 0 0 6509359.726 1944104.508 0 0 0 0 0 0 1534344.532 0 0 0 14228122.53 0 5578756.296 0 0 0 0 19132233.57 0 4446574.865 0 7133415.371 38668294.76 4580947.57 1505124.168 1101992.681 0 0 0 0 C07752;C08197;C11920;C11923;C12446;C18636 Alendronic acid;Alendronate;(4-Amino-1-hydroxybutylidene)bisphosphonic acid;Neostigmine bromide;Neo proserine;dTDP-L-olivose;dTDP-D-olivose;dTDP-26-dideoxy-D-glucose;dTDP-alpha-D-olivose;dTDP-D-oliose;dTDP-26-dideoxy-D-galactose;dTDP-2-deoxy-beta-L-fucose;dTDP-L-2-deoxyfucose M+NH4;M+H-2H2O;M+2H;M+2H;M+2H;M+2H Multiple InChIKey=OGSPWJRAVKPPFI-UHFFFAOYSA-N;NA;NA;NA;NA;NA 267.0523 33.4 4;4;4;4;4;4 267.0587_51.6 0 0 0 0 1647929.701 1858487.531 825535.3244 828129.9191 11727610.09 1395517.217 2152853.582 2038426.52 1173459.057 2234619.848 2700237.398 0 5706946.937 704564.6375 1012744.798 3032772.655 5489631.359 0 2644439.185 4956255.733 938642.7967 3297931.999 6902546.142 5944341.12 1488922.068 1879527.54 4265534.886 3697026.386 4486387.918 4051079.732 4672271.058 7804804.956 2034134.666 0 1654548.634 1714116.784 2664508.797 2340439.975 0 1712181.61 0 0 1354147.387 0 0 0 0 0 3481237.693 1933960.337 1876374.781 3110166.431 2916268.64 4467000.261 0 6679856.261 5279442.415 6342967.91 2141138.855 0 1338224.069 1082797.183 1601556.224 4938939.214 12646528 4308820.395 3164940.303 3082473.608 1526683.332 2460680.198 2834843.561 6093533.592 2017174.891 1459727.839 3033564.223 3695096.235 2480686.796 2371705.221 2007139.572 2195759.42 2783042.928 5649557.69 2539936.173 3651940.24 2438224.564 4464756.444 1159360.336 4320380.782 3520195.447 3063448.952 0 0 1349150.122 4547054.069 0 0 2378062.742 1420663.096 2719366.345 4238589.573 2458796.753 2654945.407 2189723.524 0 2186393.891 19448459.7 3012781.305 2594080.153 3002754.275 1893831.116 0 2051423.274 2031969.512 2196859.932 4245984.812 3452360.928 1438557.839 2333255.714 3119321.594 2929761.408 3352937.355 4557293.49 2486228.18 5000811.807 2563133.791 2443872.421 3456592.144 2725252.077 4481878.036 3140119.82 4761786.658 2898003.837 2646329.315 2524904.304 2264557.12 3277145.265 1823103.077 2830695.578 0 0 1848538.182 732112.574 0 0 1103812.621 1883639.243 0 0 4657496.798 2732728.845 2759529.204 4559263.735 4093386.405 1138472.813 5743649.194 4891852.016 2478295.527 4641970.115 1835772.637 0 0 4323576.842 0 1446268.97 531363.5102 827264.1552 0 2415457.066 1528795.767 4988256.203 5355757.072 2211656.004 6111793.565 4455586.93 0 4189136.369 3150664.297 1791736.664 2344579.412 14260973.9 3258585.846 1154610.611 2167371.431 0 0 0 0 C03671;C08476 2-Pyrone-46-dicarboxylate;Chelidonic acid;4-Oxo-4H-pyran-26-dicarboxylic acid M+2ACN+H;M+2ACN+H Multiple NA;NA 267.0587 51.6 4;4 267.0788_45.7 0 0 0 0 0 0 1288887.138 0 2471607.938 5215943.976 0 0 0 0 1419837.34 0 0 0 1331775.36 0 2482788.823 0 0 0 1032317.725 2183340.849 0 0 0 0 0 2116818.891 0 0 0 0 4516562.004 0 876720.9189 1483500.927 0 3989181.382 0 2369237.764 0 0 0 0 0 0 0 0 0 1748188.204 0 0 0 1008063.642 0 0 0 514602.2663 0 2052223.31 295928.1997 4193993.456 1281110.922 0 5890072.868 2391517.507 0 1908280.704 2652424.66 3803309.975 2158765.148 7317857.84 0 1992571.128 1656256.384 3239515.57 919863.7492 2514102.894 979354.2859 4905974.194 1726679.863 3474787.524 2600341.56 3338896.917 1091056.881 2248088.044 1164863.699 1341555.429 3875513.111 4924585.696 0 0 0 0 0 0 2355909.793 2133929.903 1076484.205 2850653.622 3116676.834 7082029.375 2232095.237 0 600466.4266 1732401.838 565864.14 435302.8845 2654754.091 592997.0024 0 2700506.757 779788.5347 791287.3357 0 526216.535 1593688.615 2261605.87 1178524.163 2306120.51 3226571.741 4833821.212 448757.1875 4932545.467 0 1145387.417 3875018.14 1575492.527 6739652.713 4277690.836 6796689.155 1264695.486 3470024.145 1746697.058 1294480.149 2187557.791 2072563.266 3685836.167 0 0 0 0 0 0 1540392.946 1551211.111 0 0 1588220.424 938878.4899 1230236.482 1046225.882 0 0 0 0 2205513.415 1483848.549 0 0 0 2513281.361 0 2263924.258 3172126.152 2205277.608 0 864605.057 816494.9636 2287865.05 1574115.562 3739194.34 2433272.944 1082262.398 10476698.6 1339784.401 2411356.138 939989.1971 2395969.188 6254245.924 2270442.034 3437475.325 2197257.917 0 0 0 0 C12120;C16606;C17879 6-Acetophenazine-1-carboxylic acid;6-Acetylphenazine-1-carboxylic acid;Carbamazepine-o-quinone;Nigakinone M+H;M+H;M+H Multiple NA;InChIKey=GONNJNYLBPEEPH-UHFFFAOYSA-N;NA 267.0788 45.7 3;3;3 267.0968_26.2 372083.0464 0 338258.8246 271359.9495 1274809.387 2792428.216 376282.7114 368236.1196 1367170.806 388948.0926 1284703.396 440721.3369 331224.3733 0 381445.4706 0 331914.4917 377289.8978 979283.4972 392410.5744 370063.7195 0 402736.2578 348757.4091 376551.2284 884759.2452 0 0 333857.1939 0 1257042.183 1306542.612 373162.3988 0 374236.4667 8670488.325 0 3079294.516 1146220.47 1131091.371 0 845017.4111 0 355697.5657 0 0 351081.914 0 346617.8605 0 0 0 0 0 0 0 0 0 0 0 0 1068882.845 4683024.365 0 0 0 1463969.011 0 3802730.824 0 0 2770995.724 1608850.505 2035073.554 2817496.647 0 0 0 2259172.803 0 0 1421235.51 0 0 0 0 2226367.782 0 1554371.053 3144176.993 1159934.74 1828794.89 0 0 0 0 0 38949.45124 78340.61573 58051.43627 834194.2162 1090751.359 64466.41346 1676233.836 1863188.435 473802.5258 1084973.769 0 55331.42555 0 445818.5615 309773.7318 794170.1945 460875.2604 4666705.439 1494286.561 777610.2082 69999.04816 538680.9559 63173.8547 1116272.013 1111478.942 6495488.847 897446.0423 51100.4096 2632419.784 483571.8809 0 1258004.504 0 0 46538.20063 2080633.596 0 0 425877.1851 2082605.654 41584.56649 0 872705.8904 1238436.936 1139057.891 91219.56117 68828.63151 37219.99956 132580.4338 156911.3453 156004.5666 1035901.596 1122694.794 157333.2781 742292.4008 996024.3025 496839.3594 895516.2976 1660703.454 601635.512 194930.1853 178815.9592 0 749708.0491 180085.8924 161761.2824 0 0 1337519.833 0 1107532.981 2050379.062 700857.1907 169812.1189 647500.794 473470.7557 1771328.097 0 2389226.031 176933.4333 194544.7305 288924.89 915837.0023 5331319.556 1037395.27 1105841.115 4551453.809 1521661.192 2139228.019 853528.6023 173636.2441 189116.4635 175166.8393 137163.0632 C19038 Dinex M+H Unique NA 267.0968 26.2 3 267.1262_91.5 0 0 0 0 549303.7295 573794.0692 0 2164700.733 842167.7151 110749.7282 1750715.174 731092.5466 450635.3698 260271.1984 219827.5009 328204.725 464837.1861 0 4530137.482 0 249318.1215 1046052.17 0 287380.7005 549416.4692 558668.6017 387391.071 250082.1712 1915952.638 1307518.467 188997.5861 306075.8082 398488.4684 0 0 1865290.709 373641.5721 0 0 339389.0543 0 240716.6197 558283.1811 634550.6222 496374.4411 534574.2095 0 0 0 0 0 0 603657.6007 2164920.984 0 0 0 0 0 759881.8868 0 0 374407.7575 110610.7081 2481489.122 0 0 0 0 225165.1666 0 216241.3866 2248882.48 0 288697.269 0 0 0 0 0 115051.8355 0 0 295003.9191 0 579442.4004 356572.3954 0 0 1914854.524 0 179749.5003 212825.4142 240687.8307 0 0 0 0 0 0 238874.8545 0 0 532761.7622 387760.9568 0 0 0 0 676237.9758 304103.7093 0 0 0 0 0 0 1336364.921 0 0 0 0 0 0 283173.2069 0 478198.9649 0 0 0 0 333371.5831 374958.0368 0 0 4148266.637 1271533.623 0 0 0 218696.4339 0 0 0 0 0 0 0 0 583718.8062 0 0 0 0 851423.3821 0 0 0 0 0 0 322490.3532 0 0 0 460739.6168 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C07263;C11739;C12188 Nevirapine;SB 200646;N-(1-Methyl-5-indolyl)-N-(3-pyridyl)urea;Vasconine M+H;M+H;M+H Multiple InChIKey=NQDJXKOVJZTUJA-UHFFFAOYSA-N;NA;NA 267.1262 91.5 3;3;3 267.1439_33.6 0 0 0 0 0 0 0 1173577.181 3372331.848 3026052.898 1351417.996 1701629.717 2649472.509 1495252.853 0 1003712.604 0 0 1373690.721 1421432.453 1628553.224 4023092.231 0 1664736.576 1593167.737 2054632.576 1111968.767 1526910.829 1307985.068 0 1071535.946 841182.7121 1370232.441 2260048.775 0 0 3610815.776 930906.2691 0 3431959.042 49074.33234 1061924.112 3361213.286 1463834.07 0 0 0 0 12094685.47 0 0 0 0 2995057.321 638998.6373 0 0 0 0 2402857.795 1979953.061 986936.9764 2206415.061 2368147.971 2571363.998 1336459.963 843054.001 659281.7489 1638806.974 1633709.29 909120.5139 2116458.758 0 0 3533312.364 0 1018564.061 0 2348979.762 4726991.23 0 0 1230810.762 3452685.665 2068532.492 0 1397803.747 0 1253437.813 1211416.586 5766013.621 1993472.263 0 0 0 0 0 0 0 0 0 0 2028969.295 1180044.164 0 1081252.403 1560457.847 1574561.717 1465839.818 1405215.64 1553423.511 1601718.746 937146.8125 991555.5909 2447884.894 2011028.717 1473432.078 1241559.197 0 1484435.966 0 1557769.497 1597529.929 1582911.987 1675781.168 1849267.999 1809411.676 2594501.32 2988002.541 13692975.89 1893995.021 1188773.789 2212443.45 3237612.057 0 1999173.266 0 2037683.367 1443531.971 3925118.288 0 0 0 0 0 0 0 0 0 0 1195301.634 2842068.327 2306407.278 1230095.904 1510117.673 2297041.604 0 0 1148113.678 0 2175495.532 1852552.203 0 0 0 590819.9102 5425848.526 0 3389889.5 1350361.688 571188.8181 2993256.085 431099.0518 0 2314153.717 3466905.254 1501693.343 2768149.916 0 2180866.89 2973828.052 2349341.163 935527.838 2091328.341 0 0 0 0 0 0 0 C19110;C19111;C19577;C19580;C19603 Isonoruron;Noruron;1-(Methylnitrosoamino)-4-(3-pyridinyl)-14-butanediol;alpha-3-(Hydroxymethyl)nitrosoaminopropyl-3-pyridinemethanol;4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol;NNAL-N-oxide M+2Na-H;M+2Na-H;M+ACN+H;M+ACN+H;M+ACN+H Multiple NA;NA;NA;NA;InChIKey=DKBKTKUNVONEGX-UHFFFAOYSA-N 267.1439 33.6 4;4;4;4;4 267.172_13.3 6300868.985 0 0 0 4127280.031 3923982.374 1701266.147 1890744.4 1273423.631 1568777.503 1234206.238 1515708.66 0 1282928.498 1840333.303 1319344.865 2125246.115 1910959.44 0 1845448.805 2117983.076 0 2337160.097 0 3885098.856 3826152.303 2281614.707 0 1887657.315 0 0 1630466.696 2308908.904 4960090.768 955298.9809 0 3116148.507 1378437.215 2154281.831 1497352.079 2012827.553 2254978.529 1287792.671 1508704.835 3382739.468 3183002.696 0 0 0 2130117.436 667917.8853 613025.9749 2659406.724 2969541.083 665642.9759 731983.2037 1347667.212 586863.5192 657241.163 648089.6867 654346.1862 632360.7115 676140.2575 1059503.374 893149.8722 440835.6654 552806.6691 542685.2161 589165.3448 11176729.55 631596.0947 590336.6939 4259124.651 4986922.219 614916.0837 665342.9111 721301.4969 801065.8837 662978.2813 717198.286 734040.7905 683504.3049 632185.2584 633485.2066 667467.2898 672211.5028 681826.5342 681888.3416 648640.9685 697765.8538 716593.172 790722.1236 1763456.262 2339527.737 714964.2491 631532.2936 698802.6224 2620973.823 943780.5993 891623.2871 996431.8742 2559563.158 931766.2036 940620.5252 990341.8129 988583.177 878196.1903 1040730.835 1146713.992 1100069.11 1114128.543 1044326.948 1112665.963 1070186.78 1076600.25 1086284.815 947809.5328 988742.4679 999218.6605 970763.5128 4596930.812 5577630.195 1045334.181 1049528.842 866881.7092 1012068.127 981427.9583 910569.2506 1047232.8 1075684.73 843232.6416 1052880.387 964119.9559 977197.8999 1040421.907 976195.4935 1034372.071 1022481.568 963389.4703 1010544.405 1048663.2 1218945.175 1015617.578 1102299.183 1006428.585 599460.9733 583485.078 584420.7304 590353.14 573129.9026 598753.7896 604693.7824 593745.5605 610119.0885 585528.658 602038.2951 592271.4996 590904.7704 586444.6718 585537.019 849791.1556 576996.9548 6612175.414 7015949.284 8880289.185 2043247.871 595011.9578 546355.1165 618944.2039 605051.1658 600623.9278 611384.7081 598640.6247 3655759.807 593596.8127 585270.2453 593930.8632 1539191.975 1074746.142 593901.3081 599553.5274 584635.7827 604934.8898 613472.4263 595209.1215 647762.3755 592697.3264 601471.8871 612483.108 594194.7203 7409871.776 C11696;C14439 Practolol;Tributyl phosphate;TBP M+H;M+H Multiple InChIKey=DURULFYMVIFBIR-UHFFFAOYSA-N;NA 267.172 13.3 3;3 267.1806_27.1 1141372.186 1129742.132 1114749.272 1221521.263 1502085.821 1147887.048 9727011.108 12181740.74 16976005.61 9099300.111 33284414.78 16015271.64 23000509.22 13486418.31 11148410.71 12232830.28 12187020.3 12025968.32 18331707.93 9722612.146 14196913.76 12429387.87 1175981.615 40994519.22 1175334.168 1199648.827 30123647.84 22984960.09 18656338.48 9656239.017 13306534.38 21352719.07 1183772.175 12093987.06 10418902.55 16717015.96 20542844.28 12983303.49 11488598 26296964.92 19444188.47 20660484.9 12213709.6 9664824.19 1237741.433 1229828.501 1157726.725 1127178.737 1203634.286 0 0 0 0 0 15586803.91 8375413.558 0 21396103.49 0 13465075.22 16969995.57 16095177.42 27071346.93 12336701.61 12579717.79 23321060.7 25446849.4 12960626.03 28238664.06 20766478.79 24260553.07 24392588.62 0 0 19257236.32 27504512.19 25031096.57 16255281.11 23412715.52 18468879.06 8139888.928 19387914.75 13806579.54 9168868.03 11099532.96 2947756.148 9259939.03 19740960.99 9061548.278 9161315.214 7382823.906 24633502.81 0 0 0 0 0 0 0 0 0 0 15439784.16 17248615.85 15811783.87 16806923.01 20067578.6 23793065.95 26620659.37 20227625.53 11826368.9 7692284.142 14404379.45 20879644.08 24613433.27 15598789.09 11544238.75 28319735.2 19352141.75 15982243.35 0 0 12981960.02 26739893.19 15088309.21 4301233.907 14323641.31 16939130.74 23042010.72 13780250.52 21090927.78 16962010.45 26204827.34 21453008.49 15864812.11 11217815.14 4632099.77 18750986.44 22442955.01 24372813.21 0 0 0 0 0 1135361.231 1125410.26 1116175.049 1138730.711 1121548.66 17364225.73 14459532.76 9992148.057 9811768.939 17516685.3 7981923.241 3177977.888 3293059.056 23108702.11 12526412.18 23116198.43 17284228.2 1126339.939 8901386.852 25928971.45 20551507.97 30457672.58 1134542.292 1131137.7 17398529.87 13469359.51 13568205.05 23569712.29 26539115.74 29281031.37 29405699.42 24674927.28 20674102.74 17112043.61 14930405.6 13807060.78 15693680.12 24050714.63 17826922.14 11060378.99 1154153.609 1066361.31 1091010.236 1114848.325 1104423.871 1084117.86 C07913 Xylometazoline M+Na Unique InChIKey=HUCJFAOMUPXHDK-UHFFFAOYSA-N 267.1806 27.1 4 267.1857_108.1 1712731.353 447709.7246 652428.6786 901156.3443 975729.4682 1393905.89 2088387.589 2015822.113 1954480.262 2517248.717 1491542.002 838192.4201 1295876.226 1691084.208 2046245.886 1592473.966 2305185.523 1485609.172 797285.4436 2156986.223 2600872.36 1639697.278 2133199.655 1382521.831 2275771.631 1834745.248 1928853.867 2421325.976 464728.1992 1845455.955 1174885.804 2289110.747 2389685.204 2467395.519 1757902.403 2180436.559 1925430.671 1837344.701 1542894.363 1105494.746 1497482.218 2220760.889 569526.5477 1342714.85 1073608.152 1615520.703 1400098.133 1621350.417 1328495.265 522282.2554 1143537.486 965512.6586 1284344.96 1066306.933 1592641.514 1337185.901 880468.8266 2168609.73 1374945.43 1671806.373 2944610.374 1792703.651 2260525.385 1626102.551 1849728.707 1913104.8 2589761.528 1571003.187 2392605.753 2502363.612 2397384.034 1785295.296 1715380.706 2004306.863 1704194.347 1948257.427 1502342.88 1146886.501 2204552.597 1464670.397 2369369.12 1559238.408 1438587.115 1250506.33 2500317.899 885258.6936 2009556.614 2319138.349 955977.487 1248246.421 2123706.546 1508825.526 2003511.869 1953446.574 765537.8641 1052319.38 1203379.481 1527552.396 1794207.581 1738633.575 1838004.379 2786827.337 1186467.551 2720649.95 2202181.59 2041859.04 1646326.449 1810275.204 1737429.251 2038186.802 1163840.88 2264395.967 1792595.295 2249922.792 2328622.729 0 1941267.801 1290588.519 1920550.518 2099972.694 2918964.031 2830266.232 1104960.21 2190927.425 1705790.771 1959942.395 1678911.279 1222602.824 2505762.464 1831938.454 1464494.091 828408.2428 2295523.103 1316159.923 1072285.809 1465193.4 2005433.57 2128289.933 1265918.391 1290728.918 1951941.957 1277015.086 1835809.399 1125581.017 1381752.314 905386.4416 1837776.704 1881751.996 2866051.687 1324626.748 1008428.254 2760941.208 2593071.356 2781803.514 1062979.076 1488876.235 1996629.895 1679274.796 440854.1295 2042574.283 2411716.14 2360873.704 2069456.194 2199553.168 3123154.187 2351998.432 2439304.997 3005096.819 2896730.799 1435414.709 1177537.952 1086139.856 918964.6042 1438564.307 520446.8077 845796.5811 1342924.13 1328196.133 925792.7169 1131661.67 714640.5797 1233595.467 809811.1844 1216873.282 1268018.81 1144544.435 832139.9574 1010578.17 916870.4478 1376089.306 1434470.785 C06930;C06943 Cyclizine;Desipramine M+H;M+H Multiple InChIKey=UVKZSORBKUEBAZ-UHFFFAOYSA-N;InChIKey=HCYAFALTSJYZDH-UHFFFAOYSA-N 267.1857 108.1 3;3 267.232_10.6 497506.9006 468451.3649 340174.6404 286085.3271 265536.2438 196331.6865 175349.2296 233231.9779 232324.3462 234817.6601 245191.5821 269513.9727 232253.2704 194730.2795 280728.2245 231406.6507 141095.0966 187368.5878 148110.5297 155637.3312 257585.8179 267718.208 198136.2571 180653.4971 211884.7071 163675.1866 182780.1102 172333.54 174947.3054 187636.8517 178313.6565 124065.8379 149511.6035 120501.355 176103.3878 131572.1972 177608.5594 176227.2988 248818.9639 184657.6435 84026.8895 172355.2401 190643.1065 172838.9329 206353.3744 185943.9268 103865.2148 397773.0855 131018.6866 146604.4333 171770.1578 215066.8215 145631.0262 182599.9008 170127.0777 217902.529 202984.3908 207615.9034 273456.6564 270829.4442 254965.7841 237652.9531 247423.0595 621258.5445 448212.6027 322950.6924 338910.449 438026.3638 320513.0993 255575.8259 261499.4945 277720.9428 189892.0878 169587.3923 158610.0725 165604.5317 182855.5863 194585.3769 132612.5118 213024.7688 177503.3493 227019.6934 171912.5867 179787.3594 122400.5326 143346.1581 166316.2471 136065.1251 60624.15074 249612.689 238309.3272 179274.2722 100113.8449 166395.6126 123697.8366 79167.79038 110248.6035 188738.4515 236941.3785 254712.2073 214015.1238 280917.427 183201.8217 279791.1428 172217.2377 225679.5554 0 137328.927 251601.4204 211996.9856 243444.2685 259301.943 249965.5053 269454.2997 130653.7818 245016.9894 286411.2479 270365.0101 292223.0784 306083.5094 265006.751 204988.5417 186218.8365 224598.1187 163036.7471 299525.0697 285015.3689 184820.4093 0 135579.8739 301466.2537 215361.5686 191788.0827 162373.7173 0 199961.5427 258078.8289 106529.8945 134002.0567 228858.6328 270912.3536 254234.1735 255510.7989 245785.5128 246090.2721 198356.8043 200291.2302 196879.0791 199775.3017 191811.1699 197876.6921 200904.6486 208080.2993 193624.17 198487.3152 205954.3876 171198.8421 150232.1957 188832.6572 155975.7213 177845.6356 187693.8758 164484.4346 733807.3473 0 179595.9136 178851.4601 195558.2464 199465.1856 171806.6697 164845.3923 190609.4917 225314.3703 177875.861 154345.6461 178105.9584 176448.6279 170374.1952 166860.1863 183209.5091 181304.7845 183960.0775 185985.1796 185916.692 182636.2747 176606.5687 193257.9708 184997.1758 184643.556 191198.4503 192985.4181 C18862 Hydroprene M+H Unique NA 267.232 10.6 3 267.2683_26.5 102578930.5 60955045.54 39238709.69 37687988.62 52921207.81 51272774.83 89389547.6 100097357 96470034.87 102183070.9 82299810.55 91220879.88 73224934.05 79913701.49 106969531.4 92157059.78 101524385.9 98180583.88 86244994.68 106373896 84443363.22 85139409.71 102005952.7 89620130.34 48166142.69 48025356.83 91042580.58 80815354.74 90692771.68 56670763.89 99594261.29 103009154.4 110249770.8 96484594.6 86022381.9 47252387.48 90376114.39 50353514.64 106596803.9 94635346.43 90732343.92 68427256.1 81932995.93 63730063.4 43677155.51 45469051.91 33858053.14 32453389.63 57105367.52 53433830.41 25835127.83 25145511.91 43321836.32 49338440.27 40041284.47 87812349.94 87199720.89 85787114.86 86528262.63 79000492.34 91099132.76 76179467.8 75847577.97 96608832.2 81399253.54 99957418.88 87813158.97 101488128.2 94060123.93 103437958.6 91696137.67 93314220.2 53611590.1 49521844.35 97916896.43 103811408 92396495.13 85458475.87 84724041.61 76818227.08 103393642.6 97177989.91 81933767.05 90932908.24 91750116.46 93513693.31 98950924 93353466.36 78535229.61 101221482.4 105820743.5 96501873.92 54519835.42 47665700.65 27777040.69 26740821.14 63691979.66 72567191.61 28568543.56 27060639.26 42170171.7 44888502.83 87763263.77 88134067.39 102028365 102846546.6 86677225.45 84701601.72 79970949.5 103367537.9 69252473.04 86242780.32 81436433.93 78183804.21 82240419.23 82655367.48 99771425.84 83037400.57 81026132.47 99519174.51 50210255.5 46831661.52 101040249.6 93045781.32 97245118.76 84834364.9 88948437.94 88320312.91 95063294.02 101368709.4 99809434.51 98358435.6 85710919.36 87224874.77 102809226.7 85645889.81 91937955.49 98958169.04 96896002.86 83807395.32 42862254.62 37477312.59 24582606.61 22816912.1 70845986.62 57115764.98 28032526.08 30225700.15 51427135.46 53597656.55 88089134.9 105884845 103459860.2 90629889.98 98687984.48 98154845.64 63724282.6 58609550.38 87522833.79 94155247.17 87529950.07 85440145.9 89099028.73 74179047.6 81032328.18 87493874.7 92347700.35 53840392.76 49341560.25 95660979.67 86656034.23 72655714.54 92123679.69 85787943.82 76868503.91 99465546.27 84106708.67 82250212.78 62117068.61 93256099.4 90417585.84 95535929.93 94891570.97 110959889.9 91833581.88 44869840.25 50074083.42 29388435.73 31413612.67 55993204.26 101775397.3 C01530;C20356 Octadecanoic acid;Stearate;Stearic acid;Isooctadecanoic acid;Isostearic acid M+H-H2O;M+H-H2O Multiple InChIKey=QIQXTHQIDYTFRH-UHFFFAOYSA-N;NA 267.2683 26.5 2;2 267.9288_68.1 6107091.838 11020795.7 8213062.207 6320564.671 1157107.524 2472261.547 0 494346.2722 971109.7096 881543.5674 2048759.901 1824313.096 2100898.979 839008.1385 3590903.34 2721771.772 501245.3141 238451.1926 447605.0265 491042.2439 267580.8176 1608170.94 0 0 814437.9132 1338431.618 355794.8462 1099480.069 1016087.593 2117849.971 0 0 0 501361.0252 1095887.079 0 675098.2602 2060878.339 419993.9368 0 3332472.858 970586.1639 2631103.023 2309914.591 1246839.961 869622.6604 5524671.576 4258821.137 8701037.994 7049679.4 2475811.992 4656260.319 625352.1735 646299.0305 1571916.869 770389.1549 2135479.879 1670471.664 800969.111 3516458.262 652631.3083 2111644.638 0 1242553.639 684912.2361 0 531832.2904 2410468.979 914653.1481 646540.134 305204.5276 763307.955 638339.0835 679664.0408 0 3269768.351 0 0 786793.0222 0 0 640778.821 1208268.373 0 550052.3821 0 5281939.045 426128.2923 640533.3017 4211918.998 624061.8725 861530.2388 609262.2706 1172026.46 4485680.06 4815610.721 10491930.79 7492332.701 7176291.588 5827977.37 199828.1201 188028.9197 0 0 574252.1931 680235.8879 203956.5833 1040746.061 1117960.968 0 5535465.716 0 448247.2229 2280397.216 0 0 0 0 0 0 139929.4097 172217.2371 0 1181989.284 0 3748866.32 0 0 0 0 0 0 0 137726.3439 0 0 0 0 757530.0201 0 736230.8599 741879.0729 4844105.82 5667329.151 5749231.096 6631847.435 5951363.339 5745330.317 222388.6639 282591.3741 393379.0495 0 0 120906.0738 0 0 0 0 0 0 122053.4716 0 0 0 0 498339.0858 386997.0167 200491.1609 243895.0277 0 0 0 377636.9536 0 0 0 1335083.524 0 0 0 0 0 0 0 682956.6035 0 662192.4391 5172359.574 2735840.273 5899166.393 6930721.471 - - - - - 267.9288 68.1 4 267.9544_85 562764.8852 0 3905078.093 0 0 0 0 54783.74745 0 0 0 1250887.891 0 0 0 917923.162 327896.9222 178315.3388 255578.4494 0 0 0 2224783.929 356214.1776 0 0 1485534.953 0 151110.9765 0 0 0 0 360725.4022 0 0 0 0 293810.6122 0 0 0 0 0 0 0 460424.8649 0 2725981.608 1672700.214 0 4647371.57 0 0 0 0 624456.7839 0 0 0 0 0 0 0 4152240.631 0 0 0 402665.9651 790866.9182 0 0 0 0 0 0 0 0 0 0 0 0 0 91257.6323 0 1038275.645 0 0 0 0 0 0 0 0 0 0 1443604.311 1294829.844 0 0 0 0 0 0 543845.947 0 546698.2858 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2711457.656 0 0 375261.16 0 0 0 0 0 0 0 0 0 0 1725723.252 5608469.558 2101663.087 527955.8092 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 612505.8084 0 - - - - - 267.9544 85 4 267.978_283.4 350571.0287 0 0 0 0 478113.0563 0 0 149821.1622 0 252089.1966 403537.1714 0 0 0 562268.5286 0 0 0 0 0 962799.4135 760218.0627 698591.3976 721576.2979 280210.3906 0 162196.5349 617951.0601 0 0 480360.2942 878428.4862 0 0 824339.0161 625260.4416 701138.8501 684008.5437 678526.3326 553079.5118 1266945.189 563685.4251 484318.2309 593921.7626 602622.5079 460642.7787 0 0 642304.0203 0 0 521404.0576 473544.0676 781451.3021 691782.942 455713.7088 529931.0864 628194.1448 693017.0732 0 0 692517.7034 0 0 486601.8272 591819.2124 419545.3583 1021234.765 984346.6166 0 738432.474 446414.1755 622678.2977 786148.6384 0 0 443862.8338 644228.0231 641760.2075 467324.7255 0 838040.4361 360588.6845 399034.3487 703131.3206 789244.4629 465628.9677 521167.5493 536656.4982 940859.9086 0 535299.3112 474311.4354 40648.33633 687097.219 263339.3288 0 461613.4227 0 516165.9116 506452.494 0 603972.9604 275932.6827 716354.5831 851326.493 1055625.098 1193338.305 711271.0512 943268.1431 969779.4172 552281.4343 0 0 420398.4476 659831.2786 438376.1691 0 0 243257.5584 281928.2307 0 0 0 151132.5603 0 0 0 0 555381.7292 0 0 0 0 725110.6725 379837.9616 0 0 0 122705.58 480005.2517 691331.7864 0 0 0 0 0 315191.9691 534967.1503 425892.5907 608906.5444 173804.1631 0 0 756645.0894 0 0 0 781208.0084 0 0 0 0 0 0 0 411668.8114 470822.98 0 0 0 747663.3705 0 0 0 449931.2563 457261.5651 830234.3495 493986.3105 187558.1753 555116.4382 0 647995.5234 0 470093.8105 383382.3429 758473.6986 0 0 0 C04327 4-Methyl-5-(2-phosphooxyethyl)thiazole;4-Methyl-5-(2-phosphonooxyethyl)thiazole;5-(2-Hydroxyethyl)-4-methylthiazole phosphate M+2Na-H Unique NA 267.978 283.4 4 267.9784_12.5 932818.5417 0 0 0 0 0 0 0 0 0 0 137396.4552 0 0 0 0 0 0 0 0 0 136193.3801 38968.82638 114603.8414 698591.84 0 0 0 68264.26125 0 0 124552.5194 115295.8713 0 1211305.742 158345.3178 156229.8402 94026.42134 85528.28058 8030.734505 128887.1795 7711.809091 171082.0588 0 330997.477 878849.6806 66034.11006 0 0 1507311.6 0 0 447607.7618 397736.1393 68085.25344 42266.98058 159975.8258 133668.5861 126094.8417 184956.5652 0 0 65116.25877 88899.4786 0 134104.3881 146225.2247 40421.56131 145081.4316 128803.6282 134618.2526 148852.3918 535745.7197 38383.32588 134135.089 0 0 94908.60402 133482.5092 102858.808 95631.94547 0 148551.5612 145847.8291 120168.0844 129952.2884 154240.0127 147196.9807 88616.24474 159211.862 142510.0501 0 235185.3656 32273.11237 0 133452.9315 0 0 116716.7237 0 0 37953.77787 0 45607.27412 218779.3115 93567.39891 179485.4454 284355.2077 350199.7959 206784.9352 343785.0076 0 271848.8132 0 0 0 0 350381.5858 0 0 10048.32166 48845.67117 0 11202.47622 0 0 0 0 0 0 0 0 0 0 0 267024.5693 82178.0495 0 0 0 0 0 249755.9368 0 0 0 0 0 343857.1046 307155.7539 986655.824 60440.97107 54006.17947 0 0 0 0 0 0 109662.845 0 0 88599.24783 0 0 0 0 63922.06791 184386.7589 0 0 0 77044.79968 0 0 0 114891.4516 107511.4688 137123.2229 98979.88657 92314.70877 0 0 104219.2113 0 58604.29028 163315.6479 0 0 0 0 C04327 4-Methyl-5-(2-phosphooxyethyl)thiazole;4-Methyl-5-(2-phosphonooxyethyl)thiazole;5-(2-Hydroxyethyl)-4-methylthiazole phosphate M+2Na-H Unique NA 267.9784 12.5 4 268.0139_113.2 0 0 0 0 4339131.408 4913058.255 975109.5494 1826220.792 2168598.941 4144344.77 3659766.871 3266099.147 3657888.229 3011082.507 0 5247820.579 3228288.25 0 2506188.024 1357036.481 1966652.494 6579263.746 1043905.108 979996.4596 4715431.392 4758388.445 1177489.391 1960143.316 2605392.481 2195485.923 1925564.387 1543486.647 3671160.805 1972021.991 2363545.364 3224885.007 2444394.823 2089348.41 746073.6061 0 1133797.326 4210101.899 5543411.499 3320292.862 5933418.171 4215317.356 0 0 0 0 0 0 702291.0289 1229834.096 3521555.199 1164329.275 1416903.472 2652239.728 2078225.078 2219158.71 0 0 1419715.996 0 1238219.923 1381967.601 768175.3181 890463.2958 1009081.396 1473409.637 1273686.947 2376477.933 318666.096 0 1180184.727 4653909.648 2091337 0 923593.6522 3535399.676 427876.6486 2065778.746 4107618.45 5039947.853 0 5543434.302 2937452.192 1793296.708 1704522.612 6696008.08 0 3084539.489 4175918.547 3846373.318 0 0 0 0 0 0 0 725756.3055 2958629.55 1110544.975 2105563.404 1491796.372 1400358.844 1492480.658 1496679.977 1301244.112 3183013.175 1306744.308 3750392.187 2044832.741 0 1989378.903 1194310.674 1481156.451 1610073.812 1532057.829 0 0 1882626.312 1669699.108 4986571.233 4859025.622 1729340.779 2484806.176 10478586.05 9238381.196 4969551.319 2474194.116 3046322.32 1412605.371 3437549.147 1255249.067 1344818.493 1689370.632 1960977.106 1982143.796 2096435.757 1910887.585 0 0 0 0 0 0 0 0 1781502.732 0 0 0 1144900.11 2469707.96 1043832.661 2074183.035 1009441.32 1962999.325 4037335.989 4570407.817 4126551.697 2171970.163 1276579.226 2456112.146 602493.6707 0 0 3128394.113 4691640.953 1548588.761 0 2538486.186 3886064.693 10805792.14 2976385.405 1250500.876 4485847.639 1838373.521 2479029.84 1857442.479 1287692.6 624862.364 1494778.375 1579193.744 1244652.184 0 0 0 0 C05155 5-Amino-4-chloro-2-(5-hydroxymuconoyl)-3(2H)-pyridazinone;5-Amino-4-chloro-2-(2-hydroxymuconoyl)-3(2H)-pyridazinone M+H-H2O Unique NA 268.0139 113.2 4 268.0251_61.1 1636197.266 0 0 0 3367767.977 3202911.073 1451431.741 1229419.487 2253810.13 1311562.302 1455999.333 668200.2766 1164704.595 1462703.045 1326562.64 1592879.845 1652680.841 1581076.131 1301716.806 1473153.495 1948853.205 2146302.455 2696187.318 2721750.374 3076775.067 3170209.049 1497040.731 2694205.135 1593196.355 1569616.13 1452639.921 1689700.012 2256327.098 1887433.819 1755920.162 1788563.893 1857963.826 1836764.12 1761066.799 1936166.025 3264042.016 2464110.212 1759552.041 1600550.36 3257679.859 3431876.62 0 0 0 0 1673993.389 1510472.942 3347906.34 2872244.951 1378567.257 1244876.243 1119206.855 1287268.221 1726581.662 1060652.146 1722447.936 1586049.4 1537295.925 2944437.751 2312286.223 1971735.414 1552893.301 2052693.727 1193077.407 1435117.819 2303555.501 2244828.668 3130129.939 3095352.623 1681212.303 2996123.516 1861922.504 1807968.454 1513923.206 1136080.513 1357565.366 1474607.948 2157996.161 1755191.806 2287091.553 1136714.992 1490710.252 1806966.38 2187512.704 2319809.33 2574841.452 3054722.629 3757166.266 3825596.597 1962459.48 646881.7436 0 0 1311700.202 1578565.137 2524096.95 2392577.769 1570016.2 1785203.822 1905227.094 1976107.199 1674173.172 2070004.152 1691469.151 1439482.149 1483833.467 1583857.428 1768566.899 1578379.764 1427807.558 1837426.247 1654116.027 1710750.277 1801301.892 1619997.537 2446847.71 2422011.662 1948363.455 2130665.24 1849379.437 2026359.797 1871677.239 2132130.094 1819676.872 0 2861859.253 1878189.019 2183795.753 2053102.01 2014287.917 2124242.154 1927081.858 2288575.958 1796355.313 2484650.993 2568976.331 2565755.293 1350111.395 1431738.148 0 0 0 0 2404350.248 2160014.63 1614259.96 1473341.547 1438816.513 1617821.518 1986004.945 1898123.548 1366268.857 1467025.175 1174909.838 805658.7046 2217084.356 2387922.908 1472083.451 1760373.73 3675992.718 2264061.899 2367230.836 2350521.211 2351117.258 2082824.509 2744980.97 2037423.394 1834704.957 1053030.913 2874484.118 2118081.656 2269152.668 2470552.593 1956886.474 2051512.24 1658366.932 1984114.755 1951397.663 879867.0671 1805249.369 2384299.409 2804228.248 0 0 4361513.562 913618.3569 C06639;C14905;C19023 22-Bis(4-chlorophenyl)ethanol;DDOH;2-Chloro-beta-(4-chlorophenyl)phenethyl alcohol;Chlorfenethol M_[+2];M_[+2];M_[+2] Multiple NA;NA;NA 268.0251 61.1 2;2;2 268.0725_70 486761.4367 0 217891.0517 299504.1645 0 0 0 0 0 0 0 963174.2347 0 0 0 0 468393.5581 0 0 0 99727.47557 0 1391009.339 0 0 0 0 1496378.579 908102.5723 0 0 0 0 0 0 0 854424.1381 0 0 358749.0916 0 0 0 0 0 0 219500.5399 160387.5339 2042496.845 2267696.228 0 0 0 0 0 0 1179982.669 0 0 0 0 0 0 0 0 0 941240.2117 0 371842.1487 0 0 0 0 0 0 0 2360272.267 0 680167.9376 0 0 0 217226.1993 0 0 0 0 0 0 0 175554.2304 0 0 0 0 350885.5767 745565.9046 771561.2305 230182.1006 251676.7138 0 0 0 0 0 0 0 0 0 0 2452405.694 0 0 0 0 0 0 0 0 0 0 0 0 0 220704.2256 0 2047139.229 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233041.5511 0 1108368.104 369321.6549 60690.58136 0 0 0 0 0 3105946.517 0 0 0 0 0 596831.3566 0 0 1429183.912 291602.6317 0 0 0 256721.5118 0 0 0 0 0 0 1535600.707 0 0 782976.7305 0 0 665492.1426 2003113.96 177511.0526 1923561.529 772390.8447 0 0 0 0 0 0 1041917.029 C07318 Sulfisoxazole M+H Unique InChIKey=NHUHCSRWZMLRLA-UHFFFAOYSA-N 268.0725 70 3 268.0846_91.3 0 0 0 0 336988.6602 208875.0681 112359.4901 116523.1221 776339.2622 1612172.421 395533.5646 2128964.308 1591385.378 232618.301 231980.7178 609557.0107 327347.1817 0 302992.6011 196340.8532 720569.9498 472103.099 1240370.497 1182721.504 187961.1184 215010.022 307934.8777 1057286.615 1528041.943 2015843.989 593568.9862 183188.9453 371720.045 54097.92897 304485.461 1341015.418 1066129.071 304041.7763 160026.3097 541120.5976 75015.5395 548404.4215 163059.6194 840240.5978 225209.157 0 0 0 0 0 0 0 0 0 734271.3015 0 99328.65623 0 681878.9085 1188260.204 0 0 0 0 0 42894.67391 0 155323.7011 1236479.953 266861.5521 78247.52902 1482174.628 0 0 1408781.306 319675.6693 367848.4724 82776.9571 133605.2929 502599.9358 1056174.445 83721.72898 506920.849 927991.396 0 404773.2089 980856.3705 503161.7132 78841.77684 1081054.612 1961686.064 695586.903 234230.3442 234772.5611 0 0 0 0 0 0 0 0 478478.6728 230340.4165 449100.6508 0 408698.1954 0 0 2363984.453 0 0 336060.3171 408012.8776 291160.6237 219488.0396 432281.2025 252029.7776 377553.6028 450534.9097 0 0 337197.3256 363264.7168 1631943.546 419874.6745 702438.053 926749.2423 616032.0756 0 0 910654.2778 1701945.507 0 728234.1904 296706.9608 341481.9733 308450.5759 0 408818.6007 279744.8734 275140.0573 0 0 0 0 0 0 0 0 176332.9463 0 0 102302.3094 203124.5103 337059.9859 253957.9009 0 227829.4178 1380830.029 589153.4148 620106.3356 0 437906.8832 0 635073.9701 158234.543 0 0 0 747667.5715 211235.3437 22162.82194 1570317.883 1062875.793 1928126.355 1302544.541 228201.041 683118.2266 430345.2525 523864.9396 682975.7319 313013.0631 554180.064 982619.2917 179710.4838 488264.1806 0 0 0 0 C03539 S-Ribosyl-L-homocysteine;S-D-Ribosyl-L-homocysteine;Ribose-5-S-homocysteine;S-Ribosylhomocysteine;S-(5-Deoxy-D-ribos-5-yl)-L-homocysteine M+H Unique NA 268.0846 91.3 3 268.1025_129.8 0 0 0 0 6209668.456 4984091.88 2190276.817 1469462.542 9627955.175 4356065.64 6909072.104 9619633.346 10105787.27 3862045.221 4129081.515 6104231.418 3938781.636 0 4541480.31 566735.5819 4073932.95 5386245.348 3173308.791 4746349.08 6216495.343 6281721.031 5629934.056 5167700.877 4956773.786 6941506.754 5170650.794 6506988.581 8372860.28 4352580.17 3513338.869 14303703.27 10781598.81 4120214.279 1776539.902 6474371.018 2210584.002 6798030.002 2925303.041 4118243.319 5741620.655 5752909.61 0 0 0 0 496814.4354 338828.6194 1503516.392 693823.724 5752957.439 1110220.195 1731474.478 2507942.805 3258094.726 7303757.793 1272017.897 4101009.398 9295606.653 4478629.576 1449441.155 1667765.794 1431183.538 5330120.291 8136200.758 5423962.874 2604695.468 6888341.628 1138556.555 1038165.826 12567633.44 6549575.776 3520366.796 1893177.794 4560080.959 8401375.899 3800715.655 3224173.705 6942873.842 12529605.22 1266735.552 12226947.16 7257676.396 4980112.225 3959747.194 8455688.035 3011156.643 5946876.754 4983286.772 5466039.874 495208.4716 531615.3025 683530.7434 894303.7057 753496.9181 887859.6107 1486264.815 1471200.935 5551539.018 3075439.199 6038194.91 1741953.462 5019326.723 2010422.031 2744892.585 17823490.14 7510088.924 1818893.672 9781849.207 3990025.086 4693069.942 2580934.455 3425965.296 5782002.619 3981844.982 3457434.172 1581281.1 894145.3302 2307822.245 3946538.682 10136574.59 6349948.49 2931605.232 4424060.673 11112972.04 0 6718696.309 4504176.127 10534001.75 3728170.91 9154303.231 3894009.89 3896907.05 3584018.581 1141654.841 3446831.229 4098897.537 4575684.203 775000.2206 1011486.602 837767.0306 0 159483.8384 324672.7631 596302.0729 844279.9645 3260852.194 1072296.08 1956240.612 2613704.342 5534325.105 3065853.615 4151798.382 3810638.694 3741192.572 7384209.83 6767037.089 8166575.234 7424004.96 4921255.136 3790418.71 10542362.99 3500611.29 569461.7987 505165.2068 7030021.222 6116115.338 4830060.174 1745865.299 6661940.399 7498003.678 16418122.71 7329105.746 2495462.88 5674407.649 6820548.104 5559623.952 7479515.04 5399120.464 4260061.845 9747486.784 3975614.258 2550085.544 141578.5444 266510.9648 380605.148 1125682.068 C00212;C00330;C06469;C07210;C08507 Adenosine;Deoxyguanosine;2-Deoxyguanosine;Neuraminic acid;5-Amino-35-dideoxy-D-glycero-D-galacto-2-nonulosonic acid;Zidovudine;Azidothymidine;3-Azido-3-deoxythymidine;AZT;Miserotoxin M+H;M+H;M+H;M+H;M+H Multiple InChIKey=OIRDTQYFTABQOQ-KQYNXXCUSA-N;InChIKey=YKBGVTZYEHREMT-KVQBGUIXSA-N;InChIKey=CERZMXAJYMMUDR-YOQZMRDMSA-N;InChIKey=HBOMLICNUCNMMY-XLPZGREQSA-N;NA 268.1025 129.8 2;2;2;2;2 268.1405_43.5 3026869.822 52156596.94 834078.1905 894333.8475 1185324.343 1028231.76 784622.3932 1401568.844 0 447476.2471 1718844.304 1739490.543 3632081.024 631012.5657 1777749.127 2536360.306 3539593.711 2788850.655 1866900.538 1424769.685 3067767.714 2839036.034 205920.6921 145383.1414 632535.0471 427980.568 1489614.389 2183836.534 1278196.027 0 445847.3506 195852.543 2127837.057 502533.3117 4218611.048 1997443.607 1730641.273 575328.2902 333347.926 113970.563 441264.7954 1481723.493 1644136.62 2174983.007 278689.9181 450815.767 328568.1836 508612.383 39427337.84 37631402.05 1109667.281 7098520.833 1713319.49 567964.801 1033137.846 3272625.488 1016434.989 1708808.013 2523462.457 3644169.943 1184576.232 1027419.093 0 551289.6384 322487.556 1206025.845 2738881.569 874495.5071 3559878.747 1158952.375 0 674871.9571 982104.8244 458180.8674 902506.4668 0 765815.4248 1640891.753 1729585.61 2217268.739 736252.8484 555155.0783 2200236.002 1670014.897 997053.3813 10500967.19 3202913.755 1001786.903 568707.6458 2800646.75 785824.4435 1064056.463 317177.1102 979043.2548 2174842.032 3159572.891 32397258.73 44923156.54 563500.5524 1413952.389 725935.3347 0 0 652074.1292 1869936.284 0 570270.3663 0 363086.1882 0 15824529.67 866506.8279 473185.2175 2458302.844 1117699.073 492060.2999 503597.057 2985834.657 407092.9973 0 314617.8222 0 350052.938 2030799.61 4308132.361 3219240.796 0 0 2001067.218 4456070.102 203450.1926 1000505.725 4858703.98 1225979.117 2106214.663 0 809603.8654 517709.2211 2015338.867 0 0 0 5873008.859 136392.5092 38599268.89 42587270.09 3892787.639 2840997.591 598152.1888 0 0 1481015.693 1119031.46 344742.8621 0 1501943.264 545750.4582 0 1021557.752 940057.4017 812612.7585 846652.8323 0 0 0 896549.1882 1392439.755 0 89531.1167 757101.7617 891455.3851 0 0 949923.2994 0 1891712.265 0 0 781041.5358 1316140.027 924245.6484 1452642.294 1532342.477 0 480246.2311 309158.7872 0 2025196.074 4226136.803 33848564.86 2914368.67 C02571 O-Acetylcarnitine;O-Acetyl-L-carnitine M+ACN+Na Unique InChIKey=RDHQFKQIGNGIED-UHFFFAOYSA-N 268.1405 43.5 1 268.1544_23.4 0 0 0 0 5086210.942 5088654.872 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4682992.514 4046352.886 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3078924.42 4433563.889 0 0 0 0 0 0 2721349.522 2969271.871 0 0 0 0 0 913683.9945 0 0 0 0 0 0 2045041.36 0 0 0 0 1585998.984 2457214.159 2338268.796 0 0 0 0 1642693.254 0 0 0 0 0 0 0 0 0 1386312.992 1493187.598 0 0 3200603.393 3257726.196 945700.7705 0 14286355.39 0 0 861950.7754 2204559.979 2363829.742 0 852465.362 0 0 857875.6566 0 0 0 0 0 0 0 870318.2824 861233.4218 0 0 0 0 1930317.543 1882571.922 0 0 0 1767231.604 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3039017.143 3082799.315 0 0 0 0 0 0 4398490.265 4227026.351 133229.0974 0 1961316.608 0 0 204902.8237 0 0 0 0 0 0 0 0 168588.0104 0 0 3874423.653 4251748.232 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6688868.652 5276874.089 0 0 0 1745392.374 C10137;C11077 Codonopsine;Diethofencarb M+H;M+H Multiple NA;NA 268.1544 23.4 3;3 268.1628_74.6 0 0 0 0 4104315.945 4350114.87 50031.99723 239975.7295 772529.3084 1524247.347 1928963.504 1993620.632 292555.8065 935642.6247 533614.7395 1856247.035 1000155.383 41982.74277 875787.7311 0 1119877.273 2929270.316 973213.0162 1801588.295 4582902.086 4845384.779 794343.8167 1669209.714 1319566.675 2726092.126 1574873.823 2602022.722 2083061.788 1418439.115 1172124.09 2699443.973 2644486.984 1649732.495 555539.9024 3006694.502 1439558.862 2560311.718 2926498.477 1863940.12 4528858.574 4792457.322 0 0 0 0 0 0 713413.8814 605288.674 1479724.588 647120.2737 865054.1682 1066227.247 2199633.744 1548228.993 871667.2766 1107687.363 3561432.331 924736.635 816138.8098 1608406.508 588075.5065 1640800.311 1293481.276 2455553.758 1234740.7 4495758.097 822991.5721 769764.0184 4096542.787 1504390.833 1859850.229 727891.8861 1695137.985 2203374.941 1725756.618 1872326.002 1492202.723 2144972.202 741664.7025 7092103.403 2221594.143 2008719.739 1241390.209 3453919.834 1207053.203 2403378.871 3113032.101 2804189.512 0 0 0 0 0 0 1321664.091 692785.0677 1795855.974 826997.3592 1433967.578 621839.6495 1741924.425 1056763.183 770492.3163 3265091.301 2406931.499 598472.3195 4173974.15 420076.4107 1276433.708 965783.4812 1455841.858 2133607.321 0 1405541.372 1222362.788 939881.6298 381505.1295 1344292.203 6604228.147 1851787.435 1503815.819 1770991.145 4317628.095 101789.1541 2498010.328 1546104.158 5070081.028 1832630.469 2218841.459 1831185.923 1790462.014 1380427.878 841420.7897 1732051.95 2821744.921 2334995.232 0 0 0 0 0 0 626738.0906 557164.8851 1223955.402 1031667.155 0 787873.5884 1101413.083 1942096.602 1567813.654 811378.8695 968039.2593 1882776.502 4143572.909 3788945.522 0 0 0 2206296.279 794440.2982 522308.0829 851098.3717 3125987.069 1928618.023 693052.5039 612565.2067 1965435.283 2632226.655 6296942.234 4335851.616 717908.8039 2895734.163 2674123.906 991290.2276 2333029.491 1544189.048 719073.0041 4552380.316 1666758.706 2616398.887 0 0 0 0 - - - - - 268.1628 74.6 4 268.1755_27.8 1433470.449 0 0 0 965266.0205 523230.9595 0 0 0 0 1160296.757 0 0 0 0 0 0 0 0 0 0 0 0 777421.8852 782185.1488 0 0 0 5533141.016 0 0 951236.6751 0 0 0 0 766391.5993 1286188.717 0 0 583911.8228 1730991.46 0 0 804591.134 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1720490.584 945883.3906 829451.585 2516482.444 0 0 1675245.675 1256969.008 1996681.923 2447979.384 795296.854 0 2189035.225 0 0 0 2270870.064 0 2223381.896 0 0 0 2034871.809 1450528.708 0 0 0 1553440.115 1681915.712 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1021962.823 0 0 239611.1922 1353725.378 1010998.664 795788.5475 0 0 0 2810630.871 1166630.57 0 0 1910704 1110209.38 0 616871.3499 0 0 0 0 899870.1172 0 1279449.996 0 0 0 1671181.519 0 0 0 0 0 1609867.322 0 0 628133.6479 0 0 0 0 0 0 0 0 0 0 395208.3381 2119400.801 0 0 778061.4141 1297521.376 0 0 887199.4206 1461552.766 740875.0671 0 0 1693126.836 0 1859320.958 4192312.349 0 0 1071629.781 493422.4288 1330311.144 1036455.602 5142497.693 868532.9998 0 659434.5953 2430982.952 1307088.28 678748.2271 0 648036.3164 516709.433 0 773060.6426 0 0 0 0 0 1400212.268 - - - - - 268.1755 27.8 4 268.1836_31.2 0 0 0 0 0 0 0 674866.9215 0 0 2601988.337 1481744.717 2172935.14 1863184.154 0 1062367.443 854850.3642 3688462.69 2380381.42 0 1502981.725 0 0 4711718.889 0 0 3121915.725 2889832.991 3108907.751 0 2222883.5 1989332.365 0 918725.9976 2143825.952 0 2145853.938 2878161.486 0 3026455.249 2854797.509 3347634.981 1370868.825 1832219.893 0 0 0 0 0 0 506923.1495 0 0 0 2112021.218 1014980.927 0 3169569.275 0 1309046.337 2197543.939 2313556.305 3585387.99 0 1733777.578 2248824.605 2858035.669 1390513.492 1784980.076 2398287.489 2398517.235 2634881.318 0 0 2564402.902 2586306.629 3239307.134 1461356.41 2514876.6 2148483.247 0 7054500.393 1457978.018 0 0 0 2942672.711 1796364.753 1183566.792 0 0 2858610.034 0 0 0 0 0 0 0 0 0 0 1753712.554 1751235.34 1560788.925 2520132.593 2130801.062 2565600.571 5080808.98 2638010.063 952303.2965 564382.7938 1531076.471 3764445.518 2918172.9 1518926.144 676166.791 5200542.263 0 2220921.071 0 0 0 4281225.782 1035943.602 4153535.774 1712152.653 4138435.03 3411123.616 0 1954878.812 1948533.192 4102840.813 3038387.588 1638476.326 750707.5116 2728555.593 2173255.491 2871962.979 3571018.36 0 0 0 0 0 0 0 0 0 489746.0217 1859470.064 1291075.535 1009819.219 918596.5269 2510693.045 673154.1842 0 0 5708084.395 1592502.51 3505786.996 1492062.393 0 1928600.223 5769707.86 3505779.63 3653320.331 873224.0344 0 2780629.607 2264777.204 1037812.411 3137356.92 4865585.121 3972518.732 2800262.581 2881527.438 3302761.292 2824927.96 1411400.808 1803466.844 1343472.456 3606426.332 2368495.504 1239077.405 0 0 0 0 0 0 C11798 Mepyramine;Pyrilamine M+H-H2O Unique InChIKey=YECBIJXISLIIDS-UHFFFAOYSA-N 268.1836 31.2 4 268.1892_17.3 431540.264 18150411.13 0 0 2851379.4 2687840.819 654626.561 447754.7131 660878.5805 400056.8688 1089397.242 1858879.244 973436.7837 646025.1987 742597.3409 433944.4353 396450.5594 2738262.475 350132.9671 600789.7088 421551.9403 1403576.607 451345.0876 2662368.953 2374997.885 2632424.005 1264447.708 1419413.756 430497.0552 368090.0814 405241.7772 403692.3222 426463.4401 409250.4416 1215241.084 1039655.123 704967.5994 408964.2432 0 1224387.272 1339034.572 784546.0572 0 391302.0287 2510371.4 2431835.417 336393.1381 359920.5327 19277029.2 30658565.38 304945.3329 366510.3269 4687861.412 5052160.135 954865.5811 315070.7981 391441.1964 1085077.693 337834.3584 412833.1555 297311.1618 780647.4812 1693269.349 0 0 2148276.993 1382387.053 319500.9804 337561.8311 1366040.077 1073341.448 372318.3858 4507265.097 4418526.262 1357337.132 366583.4789 1212425.758 909604.5332 1026826.775 344231.5783 399262.5508 337034.7059 338055.6075 353209.56 0 316639.9816 346355.8569 344517.0148 392041.1151 346333.983 466167.1077 398306.3744 4734208.266 4353397.615 364476.4126 351287.5254 334420.5953 0 0 0 6853244.464 6371844.869 0 0 0 3358754.188 3661155.384 0 5636576.976 0 0 0 0 4557478.597 0 0 0 6810469.864 0 2642725.877 5446081.229 6481821.376 0 4471834.188 0 0 0 0 0 6969336.391 0 0 3887199.071 3878719.563 0 0 0 0 4700583.619 4813423.98 5991181.97 5467667.37 0 0 0 0 0 0 7830024.595 7109803.371 4465343.616 0 3034110.067 0 4084968.033 0 0 0 7142995.728 0 6678509.556 0 5292767.718 0 0 5299229.281 0 7007107.449 6530719.943 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 899535.4341 6384483.13 6263099.647 0 0 0 0 C07202 Metoprolol M+H Unique InChIKey=IUBSYMUCCVWXPE-UHFFFAOYSA-N 268.1892 17.3 3 268.2273_15.8 0 10781976.54 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 105364.9192 0 0 0 0 0 0 0 0 0 30100.38326 0 0 0 0 0 0 0 0 71985.88757 0 10821204.88 10532525.07 110162.0061 0 0 0 66977.43131 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133966.1497 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10215708.54 9309783.06 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9185501.166 11337107.85 0 0 206068.112 203060.7391 0 0 0 0 0 0 0 0 0 0 0 0 1088621.19 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2113937.151 0 0 242079.469 242029.1517 178141.9863 11792752.54 0 C20034 Allopumiliotoxin 267A M+H Unique NA 268.2273 15.8 3 268.2635_11.9 0 17628639.17 0 0 339143.6988 460485.3323 0 0 28406.25314 0 40037.1613 59923.63172 61346.27921 72676.72321 0 45971.36056 35477.55057 0 61628.51412 0 0 53850.99203 0 55944.04304 292298.3133 386633.1001 0 0 143511.056 67597.5147 61812.08154 111319.4496 62309.62573 0 0 21017.28208 93632.98375 2544804.908 0 56416.9841 159618.3322 1167459.044 69877.57502 268090.8698 462765.3926 493150.3896 22742.81582 34373.34156 17385710.64 17010253.81 103407.5306 0 114718.015 172176.0911 5152079.991 240977.0626 0 191877.2994 182565.7351 97849.89149 0 125743.2835 84361.20808 0 0 242787.0735 185863.3146 152424.1367 158298.6619 0 0 152377.2797 0 32881.37219 148988.0237 199432.0066 152702.5001 1495432.398 201810.042 260225.8144 186371.3326 104195.3937 234049.6455 156884.4346 0 175234.3854 198569.1354 169362.6382 147778.263 0 0 108927.7582 122008.6196 0 62224.36563 181581.184 16644077.47 16389345.27 295929.6064 203016.0633 237454.3551 182435.3274 249902.4551 175990.1862 231642.9666 234991.3665 355490.4236 246341.1294 232897.7006 471222.2034 225605.4622 0 288666.8888 0 0 0 0 264733.775 0 296386.8631 155428.084 236815.787 0 199832.0161 234081.878 145378.4876 212899.0038 301218.2065 286298.9526 0 0 0 203777.9483 0 261524.1852 263068.2638 276423.7586 202963.3029 242784.8285 253521.566 264133.9397 263223.6138 216800.969 154727.7527 17228754.97 17091028.92 276604.9913 274357.3193 277382.098 199047.612 361164.3598 282506.8573 0 280398.4745 323401.3049 364864.8591 0 320128.9425 307277.7408 287555.9971 270799.8435 252795.5019 0 362577.0435 212813.5291 186467.3334 188733.1167 214919.858 310367.1228 206473.8171 0 247556.6599 237456.6998 0 280043.5298 221059.5986 247253.0617 222253.8261 206818.119 271208.1886 250638.1998 233923.1235 254898.4699 0 0 274213.1755 230590.6389 229900.1678 197156.3784 17171719.56 0 C01948 Pentadecanal M+ACN+H Unique InChIKey=XGQJZNCFDLXSIJ-UHFFFAOYSA-N 268.2635 11.9 4 268.2716_26.3 19323905.2 9761487.989 5659240.256 6854729.841 9658374.521 9570293.213 15903262.48 18822689.35 16532945.78 18163045.64 14546870.01 16962425.98 12575059.85 14722318.02 20265693.18 16830904.1 18954016.72 17614036.34 15508386.91 20118065.01 14731785.33 15156471.96 19785698.34 16041000.65 8129742.554 8332319.409 16770309.39 14815899.54 16565382.68 15450231.48 19120799.69 18717840.28 20395865.54 18257641.95 14681158.23 7142807.327 15973158.61 8081662.193 20188204.66 17510989.28 17054533.13 12507843.57 15127663.89 10787956.91 7624540.723 8305453.264 5759323.797 4495511.633 10710232.85 9333354.584 1935702.961 3022360.651 8364794.864 9526797.802 7304228.943 15733219.8 16556045.58 15540733.91 15558185.28 14533499.54 17160996.69 14442540.07 14641111.05 18376359.88 14147859.75 17855117.64 16584252.25 18553278.05 16198625.66 18609122.35 16539104.88 16400800.33 10122898.04 8968514.51 17428663.21 17948219.4 16429610.04 14133577.28 14953965.52 20118383.03 19466866.03 17499034.75 15354046.79 16690962.52 17401075.08 16905326.85 18613713.06 17375626.26 15238540.41 18317586.51 19180069.35 17469671.16 10027624.97 9140127.772 2314388.401 4221745.087 11402855.78 12732157.84 2419155.4 3517921.467 7706300.978 8487356.522 16301099.2 15747407.99 18914318.49 19036964.39 16316840.82 15883035.89 14717533.01 20381577.36 11183110.97 15268723.47 15403781.94 15678245.1 15250274.29 16077375.6 18807046.18 15126283.4 14279057.62 17446843.47 8937173.794 8217154.866 18051227.21 17809088.53 17122186.14 14885713.75 17066357.47 16254176.3 17129187.16 19207689.69 18474740.82 17969103.51 15845071.17 15263311.59 18096804.41 16228998.25 17824645.6 18674242.88 18707290.84 15200499.85 7656056.545 6555854.656 2507897.383 3010855.866 11783906.05 9783366.711 2334109.937 5459652.668 9667941.614 10473033.32 16181769.18 19173466.61 19331514.68 16606181.96 18040866.1 18091798.73 11056903.8 21904722.68 15655059.28 16237191.04 16238111.04 15711756.57 16626503.23 12818514.61 13937029.11 15056148.04 17749478.8 10593329.39 10074211.36 15526394.31 16299308.16 12742525.02 16758099.35 13533518.64 14056132.4 17856211.02 16030086.54 13329772.01 10835161.14 17292789.07 15078454.86 16249671.07 17760669.87 20611615.76 16433261.7 8447196.186 9620550.777 4740579.922 2554804.246 9566953.933 18866046.88 - - - - - 268.2716 26.3 4 268.7507_51.3 0 2461343.848 2304900.248 1754915.038 0 0 0 0 0 460756.7449 1374633.05 0 0 0 0 0 0 0 0 0 0 0 0 0 0 823553.222 3324616.843 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1378634.997 0 3045821.968 1471991.377 4741847.198 0 0 0 0 0 1206145.275 0 615503.5073 0 0 0 804146.1419 0 0 1210400.08 0 0 0 0 0 0 0 0 0 0 0 0 951533.7291 0 0 0 0 0 0 622900.4601 0 0 0 2992376.729 1296035.764 0 0 0 1979764.764 1154612.463 1292963.449 2162759.637 1335287.673 0 0 0 0 0 0 0 0 0 0 0 2214921.601 0 0 0 0 1563252.648 0 4838490.436 550924.8586 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 839240.1511 873764.754 2770703.684 896241.9606 744728.0912 511289.1923 1175407.426 2855431.091 0 0 3154043.993 0 0 0 0 0 0 0 0 0 0 0 2516541.19 0 0 0 0 3326031.663 0 0 0 0 2181367.697 0 0 0 0 0 0 0 0 0 35135.92614 0 0 666673.706 640208.692 886754.2351 1658473.323 - - - - - 268.7507 51.3 4 268.7756_97.9 0 0 0 0 106662.8256 0 0 1262399.291 0 0 327339.6493 0 0 0 0 0 210787.2482 0 580985.9645 62266.119 0 0 0 0 0 0 0 0 353876.5289 0 0 371152.7343 0 410461.232 305565.9765 0 0 0 159256.6205 0 0 0 365697.851 0 0 0 0 0 0 0 0 0 380316.8497 567884.897 393993.3751 515346.3512 373035.7085 0 0 126340.7808 363034.1805 499093.0176 0 1355059.179 0 593744.5173 463705.038 0 264599.4657 308847.0166 451092.0081 573079.879 703027.5533 644948.6897 429733.2289 228091.0129 464186.213 480483.4476 397279.9365 461827.5748 448186.2769 0 0 0 0 0 166906.1287 358412.3118 332893.7573 378771.3786 216841.9794 215162.5372 162560.3418 0 0 0 0 0 0 0 664365.3776 484174.2672 0 199932.3974 0 0 0 0 0 0 0 0 0 0 90307.53653 187209.1597 0 0 0 0 531140.365 758153.5798 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 471314.4463 388348.0657 0 604759.8089 244761.0636 406541.7086 0 0 0 0 0 0 0 0 0 0 0 0 0 404837.3203 425697.3205 0 0 0 249288.7621 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 268.7756 97.9 4 268.8468_56.3 17309794.3 13776929.18 14283793 14259710.78 28582795.39 24198416.46 20427458.4 23143465.34 27753825 25836389.74 25394310.84 23835291.2 25357644.29 23002652.7 25556517.21 25955378.72 23935295.7 22217439.16 26733571.33 24128585.83 25551587.84 27011408.1 19271698.34 25469217.11 27624786.45 25488580.51 24566872.8 24260259.82 25264817.18 31251041.97 28954581.07 26064683.11 24874424.59 25504529.88 25973955.37 23567932.93 25599061.8 25139356.95 27467945.86 20994966.58 24034889.65 28529709.05 29512831.19 29911080.1 25738795.17 27707911.63 15690474.88 14868059.41 14579996.89 14980845 15320387.1 15150466.78 21353445.13 23215392.08 26727588.15 24370735.86 23882913.19 25773704.55 27102811.33 25553272.98 25272862.79 27138536.72 34384649.14 33455064.72 25546418.44 22799919.12 23343885.32 23250557.09 26045280.84 24221591.41 25274761.49 25213102.72 18081549.64 19545594.89 23790434.63 27889585.45 26952728.6 25543769.92 25263403.05 24465701.6 26926890.44 27180926.87 26720685.67 26299439.26 26178789.75 24880402.6 25054437.36 24583910.22 24133808.83 26439180.51 24405120.63 24003095.22 23163020.15 26747205.22 14778252.81 13745719.08 13210707.12 12709906.73 14485039.12 14047883.8 17733437.5 18393936.75 28819677.96 23291638.45 24753208.24 25276375.1 26791773.1 29465484.83 29801844.98 25236750.13 24451363.07 25002368.13 27451558.99 25899536.24 25633822.29 26253220.36 27528422.43 26032392.88 25117982.6 26284592.37 17305026.99 17814451.83 25452184.49 25062628.03 24731990.92 23822633.75 26567219.92 30470261.21 31347171.1 26043689.14 29219413.02 23915090.45 26557000.59 25427958.53 26991927.63 25880449.57 24533561.72 24358712.46 28443216.82 25178464.01 21329855.89 23899392.49 14719325.5 14434322.89 14387940.36 14105205.9 15795955.05 16032663.21 18214693.61 18007246.9 26097656.82 22898895.86 21325542.15 22968179.23 25488175.94 24924196.12 24920599.41 26308773.87 23716944.04 24119462.08 27760566.84 28966980.52 25953235.9 28262707.29 26448943.78 23849441.21 24733587.59 18065791.3 18334976.7 30029551 28358013.51 26764724.1 21613308.36 25049654.33 27395278.52 31614131.8 29896672.26 22815187.87 37127036.31 24700234.47 27226188.98 25459810.25 27645476.78 26239833.62 27215575.79 23756341.63 22932454.92 16501047.14 16103733.85 13958460.06 22357961.62 - - - - - 268.8468 56.3 4 268.8647_245.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 978015.7419 0 0 0 487006.5088 557020.2013 0 0 0 0 579287.6952 552225.58 0 0 0 797827.593 0 896496.9078 686492.7347 542460.8669 0 0 742018.6387 786050.542 512805.8647 998317.5507 0 686021.6805 0 0 0 0 634508.6151 582750.6224 481426.9712 890258.3121 0 579367.0746 0 245881.9477 0 405639.4704 0 0 0 847849.6887 899112.7886 0 112136.429 0 0 0 0 0 0 726753.2174 0 0 0 357902.856 622759.1005 899998.9412 670520.4351 0 0 858646.7048 891684.5309 594271.818 0 0 0 0 0 0 0 0 0 0 0 0 0 491737.0493 839199.7811 0 596881.0969 238430.2217 0 260371.3008 914496.4874 0 364281.9283 0 0 1025633.193 857687.095 0 1017599.653 489056.7254 592142.5623 590535.1901 0 423454.0541 0 399026.3732 0 0 0 0 0 0 353997.0099 478722.7558 992933.0543 793665.6856 0 0 717572.8353 964480.302 568359.1886 0 0 0 0 831825.7587 504048.3013 384326.9919 438947.3113 0 477489.3806 0 644841.1286 434338.1525 494168.9237 0 0 678582.0601 - - - - - 268.8647 245.7 4 268.8763_130.9 0 0 0 0 405008.0458 0 0 3566931.483 2365852.314 3124148.642 2183146.186 0 2665128.495 685353.5922 0 0 0 1603565.132 4394937.535 0 0 0 0 2505231.263 1612553.195 0 1510143.848 1207156.114 1758164.733 0 1559124.417 0 0 0 0 0 2130591.445 2566158.21 3612199.975 0 3685118.861 2871517.729 2663922.965 0 0 0 0 0 0 0 0 0 0 0 0 1166072.522 2348267.446 2453185.206 2105397.048 0 0 3012136.973 2391422.342 6828690.187 0 0 1726931.826 0 0 2437725.235 0 2602296.53 0 0 0 0 0 0 0 0 0 0 0 0 0 1035615.406 1950135.119 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2934387.079 0 0 0 0 0 0 0 0 0 0 1015548.475 0 0 0 0 0 0 1995408.446 0 0 3333752.778 0 0 0 2425498.439 0 0 0 0 0 2246960.948 1857001.304 0 0 0 0 0 0 0 0 0 4259843.861 2107791.173 0 0 1462253.406 1765764.929 0 0 1510792.246 0 0 1733546.544 0 0 0 0 0 0 0 0 1044880.21 0 0 0 0 0 0 0 0 1734737.576 0 1187251.85 0 0 0 1031614.012 0 0 0 0 0 0 - - - - - 268.8763 130.9 4 268.8815_162 0 0 0 0 0 0 1477874.115 1963074.097 1405141.033 1848286.787 3416299.677 662651.0929 2148160.445 0 2560755.587 0 0 3464042.228 2745375.95 2626228.438 3902812.967 4173147.554 0 3028579.52 0 0 3959073.19 3445134.903 4375152.007 0 0 0 0 3461542.16 4986317.447 0 3691454.524 4338386.987 4987227.832 0 4626153.914 3356479.173 5215612.73 0 2573615.26 4576990.551 4725000.799 4470931.261 3864322.405 1446597.79 706249.0382 0 1401185.936 4471718.959 2904102.003 4890366.513 4095770.963 2125592.561 3846120.329 4210304 7897078.278 2980713.871 1724553.976 2136074.734 2574565.847 5837187.595 3631223.449 4520436.115 4777663.465 3855269.682 5139402.89 3497134.962 2175005.251 3271576.417 5282776.836 2523686.016 5482612.706 8222059.816 5871125.61 4318449.013 5253797.148 4539045.516 3488574.902 4247672.28 6125261.769 3748697.902 5194443.288 7517387.54 5055901.816 2937265.141 7337095.531 5755077.883 2141302.596 2405446.046 700447.9297 1180650.799 2589875.294 1873742.051 1450652.221 1621682.846 3298173.967 2570255.486 3397123.395 6908149.723 5508901.945 3364217.419 3926580.808 7961324.445 5612430.481 4499186.77 2320442.269 4173673.272 0 3845246.634 5987204.365 7166196.43 7693484.808 2615645.572 4109664.025 3652678.305 808401.5302 2798275.331 5398742.289 5128263.305 3121470.02 2331432.445 2570524.191 2302149.37 3257683.208 3715661.704 4430526.867 4070012.451 1266904.08 2322431.319 2380770.104 3539222.963 6928096.506 4401893.134 4907724.895 4743656.104 2207723.083 1852246.48 1878010.797 1396619.705 3338894 2126209.322 1886241.049 1291418.778 1219375.725 4834275.305 2493415.372 9061396.393 7197203.599 9439983.079 4768224.744 4462623.212 5249587.725 3253453.523 3448390.765 5457816.067 4283384.082 4126665.583 2055375.883 2381838.299 2050594.227 3340325.574 3014214.346 603495.4457 1037281.282 4680280.805 4307088.065 3707511.774 892734.9661 3809772.893 3076274.493 4694228.778 3311462.179 4628614.607 4083246.659 5568200.627 2637335.046 5813522.688 3452472.183 2791368.635 6533776.712 4867735.295 3724458.285 3188673.957 690992.307 2327998.094 1117919.59 - - - - - 268.8815 162 4 268.9454_50.9 0 0 17657600.56 31798014.29 0 66581338.31 0 0 0 0 22624373.71 0 5784821.009 4301395.35 0 0 0 0 0 0 0 4487311.47 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 605963.6197 0 0 28042175.1 20827554.29 34091888.51 0 0 36859383.56 40636500.74 640784.9505 0 0 0 0 0 0 2098139.007 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1111955.228 0 1762122.512 7188178.549 0 0 27190128.27 29367278.14 1467071.953 0 0 2081309.987 3397552.913 0 0 0 0 2530518.299 5560460.667 1407204.494 2101785.671 3964860.735 0 0 0 0 0 0 0 0 0 0 2442613.453 0 0 0 14761912.64 0 1915061.632 0 0 0 0 0 0 0 3072287.373 0 750792.4471 411592.8524 0 4949454.537 0 0 41374412.08 56454353.42 0 0 0 0 0 0 0 0 0 5741110.15 0 0 14105287.38 0 0 4960109.185 0 0 2760940.446 0 0 2361610.559 15376805.13 0 0 4851569.312 0 0 558214.3971 824718.9937 19756143.82 4285230.565 0 1926297.364 0 1111264.309 1290240.448 0 683377.6976 6818101.374 22680289.5 0 0 C14282 2-Furylmercury chloride M+H-2H2O Unique NA 268.9454 50.9 4 268.9621_22 0 0 0 0 0 0 0 0 8266283.746 10854254.84 0 8925579.806 6533612.007 6602348.281 0 0 0 0 0 0 0 0 0 0 38679484.89 41743518.07 0 133163.5359 0 0 0 0 0 0 0 559053.9518 0 0 0 0 0 0 0 0 21903069.42 0 0 0 0 3448187.91 3482957.615 0 3583826.444 3871918.288 0 3590083.176 3631270.531 0 3446554.326 3512318.649 3642920.682 0 0 3479944.409 0 0 2690980.74 0 17238318.56 0 0 3188297.118 3044470.837 6111747.455 0 3321008.624 2951420.636 3380247.764 0 2889975.929 0 3088197.797 0 3023359.325 0 0 0 3381895.075 2941532.193 3319539.771 3337888.988 3173992.966 3223274.262 0 3650173.427 0 3285630.329 1485113.226 9426548.815 1380798.795 1322503.29 1517322.305 77240267.14 0 6285400.432 1405385.305 1409421.212 0 0 3495737.625 3575044.791 2257443.188 0 0 1397857.589 0 1461072.897 1416456.948 1433633.178 1415058.14 0 1338633.367 1406327.573 1400937.33 2362498.717 0 3175194.348 1386353.378 0 0 0 0 0 1377425.811 2656876.004 1377009.921 1405928.36 3973251.826 1300183.851 0 1262337.844 1459673.046 1501666.142 2932268.617 1442645.175 0 0 0 0 0 44668380.81 0 0 0 0 0 0 0 0 0 0 13338555.63 32470469.99 0 0 0 0 0 0 3475599.107 0 0 0 0 0 46072383.46 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C18832 Fenclorim M+2Na-H Unique NA 268.9621 22 4 268.9776_70.5 0 0 0 0 0 0 865806.6484 879543.9892 453382.2007 0 0 1517859.662 1698853.135 3292927.953 779640.3271 0 1837732.662 1553904.274 792138.8211 480259.6529 748154.2088 0 1529546.188 1548115.669 0 0 1433663.643 2370750.601 1614668.332 1654093.86 1333200.174 1994019.794 938110.0205 1215455.889 0 3229378.673 3046615.351 0 1273068.053 1345081.96 0 701286.5091 0 0 1371788.117 0 0 0 0 0 0 0 412975.8621 393936.4274 0 0 0 1783176.767 1031302.034 2454121.972 719536.6298 1160003.664 2674724.394 242402.9228 0 899264.045 1280059.645 845989.6708 1957690.545 2235475.319 747310.4605 1403991.788 498124.1888 765510.9912 3009075.318 510189.0836 1702255.612 1024455.172 1953899.57 3857488.466 2056320.359 1092516.065 1883677.789 2799900.241 350549.9422 4924301.702 2066280.04 1761742.438 820028.0232 2647279.594 659254.0173 2526428.455 1043490.002 1127347.739 0 0 0 0 0 0 401551.2545 560572.2377 0 1017035.25 1821411.744 0 1540907.093 0 0 5017294.886 976135.2695 0 0 0 1381477.797 2133445.254 1496414.509 1785357.626 0 1057699.584 803487.3703 590716.3844 0 1524614.731 2137863.572 0 1735564.37 540442.5365 0 0 0 2275992.966 3399257.64 1059951.645 3054634.754 1010761.348 2396080.507 0 0 1792859.426 1806504.94 1365969.514 0 0 0 0 0 0 568257.4099 674456.4837 0 715515.1066 741940.6453 1085071.472 1258923.26 1134956.871 1556500.439 0 1811397.001 4405868.939 0 0 0 0 0 1949596.754 876435.5301 754296.2747 855344.4999 901944.5898 0 0 0 2346876.837 0 4712366.818 1577376.502 520506.5791 0 1714970.487 2134297.396 1207991.419 0 1132896.022 1744102.324 1321545.259 1439281.229 0 0 0 0 - - - - - 268.9776 70.5 4 268.983_77.6 2503562.96 339485.3831 188960.4459 0 1055442.574 1956908.248 619490.0031 822980.188 0 1694632.143 2032325.369 0 1148919.049 1267121.505 624932.7234 1945465.015 0 701293.6808 1186726.013 987979.8062 657204.045 1380679.43 981662.158 1483577.433 1846445.981 1672693.168 1773366.395 0 0 1007145.74 1003938.628 1469488.535 803877.4198 1887447.397 1051051.881 0 1272193.973 1875400.302 718321.4966 1526698.436 1730176.092 1499530.252 1312904.617 1342488.772 947461.923 2546104.897 0 0 139719.9066 0 311165.361 0 0 0 1782042.323 0 1451229.649 1456428.806 1201577.273 0 0 1674086.761 0 1475871.824 1233823.452 0 1372318.592 0 0 1959491.576 0 0 0 0 1128955.069 1976142.937 0 0 0 0 0 487013.2242 0 1370333.929 0 0 0 0 0 1006690.442 760085.6794 2210588.187 666889.4285 762960.224 0 0 0 0 0 0 0 0 1622071.277 1007339.1 0 1262498.688 0 1090250.353 1077360.179 0 0 0 0 0 0 0 0 1300289.424 0 0 0 0 0 978784.2197 205564.1006 0 0 0 1739469.1 0 0 0 0 0 0 0 0 0 756838.4709 0 0 0 0 0 0 0 0 0 0 0 899513.0066 0 0 1433095.973 0 0 0 0 0 610331.2463 0 1964092.289 0 0 0 0 0 0 0 663845.0872 0 0 0 0 0 903262.4088 0 0 1324027.76 0 0 0 0 0 0 0 0 0 0 0 0 C19056 Chloramben M+ACN+Na Unique NA 268.983 77.6 4 269.0106_114 0 0 0 0 1974274.911 4138462.196 235952.0168 1681222.401 0 2595486.965 2359155.36 2164538.13 3135267.494 2229716.05 0 4023471.347 1942161.385 0 1084723.403 480955.0908 1531869.128 4448163.99 650810.9684 0 4396100.612 4083106.669 467672.3962 854183.1908 1879299.49 1039128.679 730069.3644 845928.4464 3351697.322 768404.0785 1549055.214 0 1915360.273 1185454.99 0 1661104.397 326516.9313 3881990.433 4351860.632 2765656.549 4392948.479 4550093.468 0 0 0 0 0 0 297037.7644 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 893891.7943 0 0 1897617.816 0 0 0 1791271.362 0 0 1927228.459 3781154.289 0 0 0 664296.4307 0 3324704.225 0 0 2190372.897 2759304.91 0 0 0 0 0 0 0 0 2266438.862 0 1585033.851 1034768.201 0 0 0 0 1844398.903 0 3408747.839 1545940.535 0 0 0 0 1050054.075 979965.8301 0 0 0 1024997.339 2532793.983 3394562.69 1270701.029 1480737.974 8355151.146 5775865.476 3919362.598 1878146.149 2339726.016 766564.069 2647014.226 914565.8526 803732.6987 0 1198900.447 1275236.171 1427703.116 1316377.18 0 0 0 0 0 0 0 0 1360076.16 0 0 0 0 2730811.363 0 0 0 1060921.041 2788366.922 3996975.58 3489582.003 0 1050757.615 2088056.609 0 0 0 2036994.718 3355931.23 0 0 1815247.984 2365405.553 7906755.587 2038929.917 882981.7139 3629870.257 953759.3187 1819480.289 1072215.288 0 0 0 966983.1795 687964.8826 0 0 0 0 C14292 Dichlorophen;22-Methylenebis(4-chlorophenol) M+H Unique NA 269.0106 114 3 269.0285_60.5 32393837.1 9969803.404 10794654.84 10467744.08 48299024.07 44771923.56 28679141.9 27439621.25 29953453.05 31098868.75 30609984.68 22881676.82 27235834.61 33224282.73 28159611.13 29381511.83 34241003.44 32409578.04 28953902.23 29808099.98 30006964.36 35334217.97 39637742.53 33109151.51 44372278.59 47020932.83 32398595.79 26841733.09 29344366.11 29921933.35 32281844.62 32381553.21 33913396.8 33510472.53 35842787.92 32205792.04 36599449.52 36384316.92 31882806.03 35587530.66 31847651.21 41639079.63 31146945.99 31009174.55 43008058.93 43974022.56 10592469.87 10766896.01 7391258.359 3582202.872 17638806.4 19035105.46 44336794.61 43734889.11 29483230.91 23819214.56 23915392.09 25152269.27 26876242.01 23850343.52 31713701.92 28174252.15 33223546.62 30820845.66 35416372.41 34091024.23 27545258.39 32763681.43 27650417.05 29737866.86 36769558.56 36683090.5 46280174.65 45022075.1 30954545.31 31471102.56 32856921.46 29196989.82 30526131.29 26378212.66 26621068.52 30779297.89 34337568.89 29791170.17 35343222.65 26093569.56 29985962.8 33135599.71 37916793.08 38339252.13 40670351.06 39129755.41 53802742.55 48792738.39 21008024.79 20856456.7 3325270.285 4899174.298 13798591.76 14343296.2 42809195.21 40882316.19 26656717.68 29922154.83 31890411.86 34802631.25 31899761.26 34817771.83 34131567.8 20194589.69 31426446.66 26071862.55 33517933.61 26152401.61 27345021.12 32197854.81 31765785.73 31405445.73 32832430.23 29323344.21 40908503.02 41502895 34889813.55 36891840.45 29539882.12 31362867.7 32514684.28 35378059.45 30019912.77 26561010.74 35709542.88 35383737.81 37709503.85 39889747.66 35248696.57 34070766.68 32344073.32 39698725.78 33928038.32 48910766.27 47238714.85 43703947.2 13586429.91 12632925.98 3535761.847 7042223.435 9780478.458 10224720.79 35446373.56 35124239.18 33467593.64 33229727.06 29067602.65 32388700.49 34989215.65 34816258.29 35324519.05 33865943.95 28560151.36 27693777.23 37507923.6 34554031.49 34669556.51 41870519.83 29031885.74 37761364.05 35110015 35942998.32 35968278.92 38207769.27 36833531.22 36360369.56 33865305.74 30308857.95 37038366.48 38354083.13 41535937.68 34624982.86 30265654.96 36131414.89 35235847.31 36171081.74 39458894.23 31171161.74 33010881.12 35998252.82 37448147.33 10708446.63 10933151.37 7488182.977 23675762.7 C06639;C14905;C19023 22-Bis(4-chlorophenyl)ethanol;DDOH;2-Chloro-beta-(4-chlorophenyl)phenethyl alcohol;Chlorfenethol M_[+3];M_[+3];M_[+3] Multiple NA;NA;NA 269.0285 60.5 2;2;2 269.0354_60.7 0 0 0 0 2535946.704 1581609.916 0 0 0 0 0 0 1492146.359 0 997013.7368 0 0 0 0 0 571686.3899 0 1416812.275 0 1329928.153 0 0 0 0 0 0 0 906469.8743 615525.9436 0 0 0 0 579737.2141 0 0 0 0 0 1123768.176 0 0 0 0 0 0 0 1482804.628 1181479.063 0 0 0 0 3898807.747 0 0 1011370.579 0 0 2691373.1 0 464359.5049 1233934.175 0 0 2161367.7 976853.0591 2101940.638 1138063.049 0 725805.5066 0 1235761.455 658287.2939 384948.7934 0 0 0 683803.9602 2029630.669 0 0 0 1388513.881 0 1867196.306 0 1437261.569 3292261.909 0 0 0 0 6170739.049 0 1359766.456 1533005.36 0 1642538.464 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1110828.117 1431346.703 1280980.302 0 1614788.453 974539.315 0 0 0 0 0 0 0 1220287.474 1243239.71 0 1496684.039 1043514.127 0 1668796.632 1344141.116 1892541.87 1671476.99 0 0 0 0 0 0 1191632.078 1303356.726 0 1793873.687 422293.8168 986612.6617 0 0 0 0 0 885884.3 0 0 0 0 0 0 0 947825.1217 1914333.058 2460119.967 0 0 0 538760.0258 1016892.863 0 1086674.217 0 0 1820263.548 949946.0095 0 0 0 0 2048937.309 1810359.421 0 0 0 0 - - - - - 269.0354 60.7 4 269.0744_47.2 0 0 0 0 0 478684.3294 0 0 1980119.593 0 497940.8695 0 1407980.266 0 2889231.555 816219.4556 0 0 2038257.249 0 656091.0666 0 280580.8033 0 0 0 2805263.36 0 0 12750381.4 746901.9421 0 1321280.024 0 2519342.921 0 795017.004 0 485126.5005 744455.3939 0 0 0 0 286682.1934 460440.6607 0 0 0 0 0 0 1552198.021 675751.3381 0 1907520.964 0 0 0 0 0 0 0 0 0 0 626844.5208 653010.719 5284426.595 0 0 756120.1389 1350173.35 0 819728.9511 1753610.465 0 2485377.7 0 884277.4521 0 0 0 725295.1892 1381144.891 10401268.71 0 747235.6445 590049.4651 0 1408512.839 0 497798.3372 1791532.997 0 0 0 0 0 0 0 0 454505.5445 3157726.353 0 0 0 0 0 8602963.101 0 0 0 0 0 0 0 0 0 0 0 0 0 1478763.386 1388890.091 1576040.897 0 1887865.399 0 0 0 0 1052064.878 5546526.074 523864.122 2673398.542 0 0 0 0 0 0 0 0 0 0 0 0 1464439.652 0 0 1263983.992 603854.936 0 0 0 0 0 0 729819.3275 0 0 0 0 0 0 0 1133066.853 0 0 0 0 0 1319496.355 466252.1997 0 446835.335 0 0 0 5735170.372 0 0 3808813.743 0 0 778633.4776 0 0 0 0 C08566 Portulacaxanthin III M+H Unique NA 269.0744 47.2 3 269.088_46.9 0 28647348.43 0 0 3045847.119 3895087.163 2483599.061 2559969.564 6072742.649 3340515.506 3074482.585 3034601.412 3532534.056 7283185.03 1938134.818 3765912.118 2235526.48 2452470.635 3768552.963 2100344.594 6530299.54 6561251.79 1610061.602 5301243.682 3734626.291 2610159.495 2610741.52 5271506.663 3072698.704 3729569.903 1572351.384 2222340.133 4798165.66 2049175.019 2565322.752 3432380.651 5113674.805 1283707.969 1534811.426 1717007.311 1644455.848 2504791.142 4013069.226 2013590.49 2334586.048 2580256.845 0 0 18344771.34 25893613.32 0 0 2076505.149 2033554.286 2171931.091 3232670.541 12768110.51 2335530.467 2798796.569 4966726.779 0 2753082.773 10311804.52 0 2262767.609 1051400.964 1456439.875 3113928.13 0 1881979.839 352771.1844 2734132.232 1871712.015 1844635.04 4376314.674 1972637.678 3233366.385 3156310.131 3686720.839 2796484.559 2876532.548 2331935.667 4326709.263 2777210.47 2631131.224 4132468.974 2032279.752 2950095.037 4723469.205 3167447.564 3053647.216 5717946.432 2572554.539 2589708.859 0 0 18564742.56 21101397.63 0 0 1074191.044 2123452.419 4029438.19 2098166.781 1696726.415 1898049.027 2382223.835 2471215.496 0 780900.3839 16623632.52 1736376.986 5315066.374 5943727.352 1562613.152 9173474.63 2558605.976 3243397.665 0 3076869.438 1758065.928 695053.9699 3039607.725 6375027.448 5423911.38 8613529.819 0 2038150.824 1891724.513 3121501.846 2060094.296 3652230.577 4065623.675 1695227.047 2525896.502 1325141.31 1617882.185 3037224.827 4386213.866 2845882.277 2341349.533 1609625.975 0 0 17929542.66 13100625.93 0 0 2211315.984 2260019.573 3653866.113 2187545.204 7715065.633 2405388.332 2193066.71 2495120.292 0 0 2430339.843 2359928.48 3934153.789 2563095.541 3895988.41 0 0 2395109.147 4871513.821 2281508.064 2187792.696 3210126.699 5341707.467 0 1797644.996 3145331.755 4686843.526 2749477.554 3175566.008 2362343.398 22393358.19 3706118.753 2848858.591 3209204.993 2683795.504 2335906.467 2939264.298 2763350.05 2806118.191 0 0 13280933.01 0 C00294;C00294;C00294 2-O-(alpha-D-Mannosyl)-D-glycerate;alpha-Mannosylglycerate;2-O-(alpha-D-Mannopyranosyl)-D-glycerate;Inosine;2-O-(alpha-D-Glucopyranosyl)-D-glycerate;(R)-2-(alpha-D-Glucopyranosyloxy)-3-hydroxypropanoate M+H;M+H;M+H Multiple InChIKey=UGQMRVRMYYASKQ-KQYNXXCUSA-N;InChIKey=UGQMRVRMYYASKQ-KQYNXXCUSA-N;InChIKey=UGQMRVRMYYASKQ-KQYNXXCUSA-N 269.088 46.9 1;1;1 269.0995_12.6 476284.3421 814448.3879 0 0 0 5536891.768 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4620355.824 0 0 0 0 0 0 0 0 4843421.936 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4634607.266 0 0 0 0 0 0 3598652.309 0 0 0 0 0 0 0 0 0 0 0 0 0 6901870.282 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1497753.263 2658408.723 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2720779.978 1242839.514 0 0 0 0 0 0 0 10946062.18 0 0 0 0 0 2678174.052 1945706.878 0 0 0 1549256.421 956293.0966 0 0 0 399642.176 358730.5324 370352.3855 375562.7681 814118.1973 384990.6449 401699.0806 2740618.375 784260.6273 335838.7334 0 0 0 0 379696.6922 382948.671 1850103.835 1572599.017 0 0 345358.89 0 353347.8253 1135542.874 354263.7793 0 4363366.375 466496.8631 412613.3867 385932.9349 1174165.877 364704.0372 0 0 399789.8236 424433.2783 383684.6277 811645.9302 0 990431.4592 816202.7858 393435.5872 386539.0779 354638.7045 423819.4627 386072.0803 C11265 8-Azaadenosine M+H Unique NA 269.0995 12.6 3 269.1061_134.4 0 0 0 0 0 0 0 0 632924.0507 0 396310.4517 530999.6031 541883.1809 0 0 0 339122.6249 0 0 0 0 0 0 0 0 0 0 0 0 0 0 603256.3346 558200.3736 0 0 754335.2223 0 0 0 0 0 0 0 0 380598.1292 336342.4695 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 629997.2234 0 0 0 0 0 0 0 0 196702.9963 0 0 809214.4278 0 0 0 0 0 0 0 0 759999.3487 0 814850.6543 0 325944.5435 0 0 0 0 387228.2119 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 851735.8098 0 0 0 0 0 0 0 0 0 0 0 655008.8519 369637.4707 0 0 830717.1895 296229.5862 558632.6184 208170.7044 724991.2616 125061.4608 880468.4021 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269066.0134 350286.3462 0 0 0 744961.2598 619738.5533 896201.3318 552753.8626 0 0 1030797.891 0 0 0 311088.0573 0 0 0 709193.7938 649733.1904 1827827.434 617037.4943 0 0 496418.9452 284785.6642 569448.3776 370991.0655 393336.005 858477.4341 0 205779.3954 0 0 0 0 C00212;C00330;C06469;C07210;C08507 Adenosine;Deoxyguanosine;2-Deoxyguanosine;Neuraminic acid;5-Amino-35-dideoxy-D-glycero-D-galacto-2-nonulosonic acid;Zidovudine;Azidothymidine;3-Azido-3-deoxythymidine;AZT;Miserotoxin M_[+2];M_[+2];M_[+2];M_[+2];M_[+2] Multiple InChIKey=OIRDTQYFTABQOQ-KQYNXXCUSA-N;InChIKey=YKBGVTZYEHREMT-KVQBGUIXSA-N;InChIKey=CERZMXAJYMMUDR-YOQZMRDMSA-N;InChIKey=HBOMLICNUCNMMY-XLPZGREQSA-N;NA 269.1061 134.4 2;2;2;2;2 269.1264_41.5 13141498.8 2233945.851 0 0 0 0 2048970.435 1917728.796 0 0 2147866.709 0 0 0 0 0 1881903.538 0 0 0 0 0 0 0 0 0 0 3231539.992 0 0 0 0 0 1636798.104 0 0 0 0 966686.3405 0 639642.9502 0 1025223.461 0 0 0 0 3958993.015 2117685.574 2506964.907 0 1403965.837 696705.0036 571155.6649 1758336.615 1635389.194 3610513.919 1092415.548 2084301.139 0 0 5121484.206 0 0 2026249.67 0 1137444.516 0 2380176.449 0 0 0 685563.9729 605648.3048 0 1186773.143 6645996.444 4155534.407 1683289.372 0 15876594.47 1496637.67 684948.8468 1650589.372 1582022.421 3546695.76 0 0 0 0 1055729.83 0 0 0 0 0 7046228.958 0 0 0 0 0 0 407860.7062 2816660.368 0 0 547852.2932 0 0 0 4035768.85 0 3156294.005 0 4995231.687 0 1261675.27 3906274.381 1048093.134 0 0 154327.6184 2979624.241 12207248.82 2241712.095 75526.45701 3100432.28 9192612.431 0 0 0 0 0 0 0 168059.8465 0 1626124.73 1515117.172 0 0 4157092.004 5537135.902 7409050.811 0 0 0 326693.3255 348617.3412 0 0 0 0 4262097.068 0 0 0 5036738.927 2475994.263 0 0 0 0 0 7616082.348 3340617.106 217143.263 611994.5038 0 0 0 2469354.497 280996.0269 1081076.131 0 4576915.8 1995372.466 0 1783739.709 525282.1992 866684.1838 524139.4556 16724782.34 1482838.432 0 0 0 0 0 4232879.946 C02267;C07541;C13805;C19217 Deoxycoformycin;Pentostatin;Lysergic acid;N-Butyl-beta-carboline-3-carboxylate;NN-Diacetylbenzidine;44-Diacetylbenzidine M+H;M+H;M+H;M+H Multiple InChIKey=FPVKHBSQESCIEP-JQCXWYLXSA-N;NA;NA;NA 269.1264 41.5 3;3;3;3 269.1359_11.3 3996521.249 542184.853 415320.0161 447818.1127 392938.9553 485971.985 448389.762 402015.1269 505641.4291 515989.7681 516251.6363 403618.9666 430060.2242 4432383.382 327244.7222 454371.4274 403424.8371 338418.3179 348903.7867 379493.0125 392924.4989 427061.1307 361320.6369 393849.2986 2216454.324 432818.9277 330468.0973 6165358.839 337512.9312 306607.1092 281079.0861 302982.671 308294.7963 2774331.569 319021.2747 202970.4809 370993.2402 341504.1502 720429.1476 287755.4871 287387.8803 344247.5711 312137.3204 296366.987 309693.7675 313355.7925 272146.4464 184206.4236 438796.8757 181552.4156 302756.8948 174021.7371 232916.5637 227398.3894 191397.3402 345892.2852 297615.2276 836749.3225 2440020.129 165954.5693 179671.7558 5096623.365 0 269086.7061 1682760.58 296433.4508 419679.6437 264255.3559 263013.0163 381550.8602 254101.1863 327346.6961 223653.1484 254484.3929 317953.5801 1388571.038 263599.8851 2241016.413 2234103.153 200650.5724 337583.4025 1233980.693 352455.5682 247743.1733 1123890.544 255494.6647 210026.002 286032.2068 5951378.163 441089.9026 330253.7064 263540.3943 308216.3822 368035.1921 246601.593 188398.146 198623.0614 0 0 0 0 0 65030.54859 2039357.547 0 26287.04958 3459986.065 120995.7435 0 97782.5364 0 3611401.922 0 0 0 0 95653.74935 2016608.898 1631954.161 1133337.839 2146006.731 540357.5772 3481685.563 43401.70353 2967193.484 2485993.801 96480.31135 0 4025742.711 0 92207.14174 0 175486.6901 84586.60867 114843.3149 73316.01748 25511.76372 1322010.423 1206695.571 881975.0869 45734.64998 59952.08358 0 0 0 169097.3318 252261.6027 182396.7526 230384.1604 228479.6633 242555.5708 237700.6087 3700298.676 260093.6603 1984959.459 316578.9929 236968.3698 234874.5906 2503229.732 239463.7589 280591.7403 307547.9441 247056.1411 275773.0368 237453.7636 1948477.39 0 209905.6437 242177.4163 202416.9159 0 0 647688.8393 487228.1438 981082.5664 0 3364567.192 0 290641.5118 238830.5653 261390.0581 646564.6186 457203.8908 6438345.483 1431482.928 238926.8451 246306.3875 248772.1756 216642.3644 248266.2967 1160660.033 C02517;C02628 3-Oxohexobarbital;2-Deoxystreptidine;NN-Bis(aminoiminomethyl)-2-deoxy-streptamine M+NH4;M+Na Multiple NA;NA 269.1359 11.3 4;4 269.1609_67.3 0 7984671.507 1195695.518 1595330.071 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1694984.18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1632197.787 1039205.865 5038861.506 4199129.961 1971790.8 1257098.061 0 0 5502207.048 8417881.659 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 627942.6375 694992.2193 2263840.467 3937930.506 0 1270752.337 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1275275.966 1111548.496 3653337.848 2148231.34 1067725.536 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1244217.515 1709283.049 2586280.86 0 C05010 Histidylleucine;N-L-Histidyl-L-leucin;His-Leu M+H Unique NA 269.1609 67.3 3 269.2111_152.9 2393168.621 1498969.281 1138849.811 1415605.333 1465317.106 2162091.521 1743793.989 2046381.877 2113475.905 1499150.792 1445835.178 2032001.309 758563.5911 2080001.03 2003539.365 2082357.566 1848333.522 1357369.427 243672.8834 196337.15 1757110.094 2179976.643 2068031.739 1327166.843 1061867.992 1361296.397 1662941.937 1162505.82 1638453.504 1707756.91 1613691.365 100803.6737 1307689.569 1725449.661 1362674.239 1433629.857 1253391.049 1145877.311 687640.1085 1044144.435 1664725.352 1626203.637 1032590.248 974757.0341 1728643.053 1613391.95 397322.6991 1244621.134 1020537.072 2069591.861 1467152.91 2708382.898 1520831.889 1760987.138 1486582.828 820514.9738 1510297.511 756954.6514 2019000.02 989420.4326 2032729.645 2282345.632 2380476.635 2356565.332 1164524.83 1490115.909 1281413.797 1890034.795 1293783.634 1307773.054 1505642.479 1029904.243 1373785.384 1824516.042 707772.2591 1537556.423 1120715.37 1169663.304 1185519.939 1563889.667 1384464.018 924050.3268 1033657.93 1416531.339 974643.5191 949716.0079 1059737.122 642561.9494 982430.6214 1310586.208 1000578.455 1415940.128 1097531.088 1390505.864 1320938.493 1145148.29 976505.6669 2449556.712 2633019.292 1484765.74 1725902.598 2066746.589 1793333.923 1721212.87 1779838.863 1972158.335 1586669.277 1697030.581 1634393.314 1454616.278 1676140.169 1466897.887 1807468.01 1665246.705 1467792.887 1185904.561 1481133.271 1574203.27 1396650.238 1517085.524 1683631.359 1123361.92 1372116.742 1321280.98 1048691.436 1259895.379 0 1651664.905 1291463.618 1087505.505 1522843.732 1547403.31 1086735.763 1193495.836 1245939.019 1282573.061 1147254.267 1243937.324 1258446.577 1526540.801 1002972.127 1182345.184 2105407.499 2308582.221 1689902.122 1384338.196 768331.7256 1865477.658 1206660.645 1408697.982 1319050.402 1032654.014 1263335.047 1376550.636 1431332.987 1111620.368 821168.4385 2226522.937 895480.2856 1291386.788 915759.9919 1461945.858 3413537.806 2641662.457 2280483.963 1121663.064 1270253.204 1256277.665 628282.3597 1352311.044 994260.0937 1089652.939 1219450.271 1214950.514 1126583.499 1380430.393 1387283.947 1195749.548 1138171.688 1233784.389 1227684.551 1033332.107 2061564.399 1778875.99 1147114.11 1315582.309 1115480.593 1007787.41 1078202.973 1319241.21 1541552.244 C02581 Propanoylagmatine;Propionylagmatine M+2ACN+H Unique NA 269.2111 152.9 4 269.2112_290 0 3330122.491 4079830.233 3656116.025 3527009.404 4505768.071 4213920.437 780475.8108 1675727.256 4639330.258 814280.816 1855721.859 195964.0351 3373114.713 1375253.437 4086820.078 3484902.157 3129786.3 2448099.814 1865207.982 3255421.818 2035068.573 1723910.789 1714049.98 2077090.291 4283615.702 2239928.464 2499645.101 3956695.093 2552644.594 1522451.871 2674238.118 2163378.738 2876416.715 2951786.105 2807676.112 312166.1649 931062.8109 2713432.744 2047742.514 3189950.683 2246589.49 1859662.814 877965.6029 2335060.463 0 1719547.952 3380993.744 0 2176108.007 3760619.494 3984740.103 490242.1462 2859717.563 2169943.858 1954584.865 0 2635493.338 2271657.187 3998293.795 1922704.749 1460720.605 2818119.4 2876214.389 905851.6946 3376615.379 1498644.096 5428324.615 2632716.561 1898479.271 3769704.237 2788979.055 3772184.464 4905616.729 0 2228974.756 1347277.631 2301875.072 3677391.883 0 743764.4955 599997.4971 1506908.153 1644127.489 2324778.94 1010406.392 2032092.061 824405.5735 4125050.26 2596871.447 1608424.006 1274775.463 209582.9765 1740020.486 1422298.545 2174147.038 909224.9369 2669640.822 1518149.473 3485994.803 842611.2449 2838102.046 2653644.675 3652815.447 1868708.63 2518121.596 1731048.896 2072225.574 1845695.335 3355915.071 4068637.816 3428407.553 3350956.013 965211.9859 3925707.294 3245238.909 3826739.38 1807864.911 2405492.562 1545776.426 1087047.011 541493.3963 2277961.383 1324987.516 1265766.701 1012513.554 3490120.524 1283454.774 1347636.892 903874.4379 1324360.689 1129837.334 1701825.415 3736326.78 1289463.22 2392796.095 1824796.247 3251590.229 1729923.189 1555588.481 987734.5377 3235238.862 2891892.702 2458547.805 1371773.368 1481231.876 2335138.39 4087513.441 2785792.744 1392186.466 2356264.291 1802586.658 1897770.748 966439.8534 841382.424 2815872.784 3736948.111 2183385.929 2339604.085 3451218.627 2593502.469 1438078.003 1725719.19 1510782.806 2806071.341 3731339.944 1284499.777 1932749.263 4420898.722 2448618.04 2594796.597 614744.9707 2668603.992 2135981.768 959883.2776 2053519.333 1741317.246 1785795.578 1350710.914 2884439.637 984092.5617 1611256.868 2321924.977 2610576.078 2445228.257 3791198.398 732055.0473 903411.237 3068187.772 2930523.833 4048675.854 - - - - - 269.2112 290 4 269.2114_10.1 1684684.722 1519673.926 1482120.156 1670118.266 1879160.344 2010544.606 1800873.317 1634671.429 1423878.513 1691940.568 1673668.545 1603981.372 1396562.822 1584766.244 1451203.687 1497646.313 1200451.583 1574127.024 1669672.318 1530887.829 1607662.52 1405180.22 2030474.531 1619817.868 1751767.804 1742063.867 1245586.236 1284591.65 1302153.38 1186991.107 1334900.346 1242792.481 1364089.921 1263221.935 1188626.25 1315780.524 1224863.988 1291235.117 1475396.319 1418520.496 1275564.103 1418624.1 921743.6703 1220209.863 1666693.403 1558667.249 1065739.661 1061997.11 1119903.284 1702202.228 1617992.647 1790633.68 1385466.888 1876713.646 1529525.605 1633140.349 1829511.056 1669965.259 1555165.385 1601963.138 1529926.947 1611729.75 1486909.049 1705268.693 1695610.44 1449220.127 1776258.473 1431321.504 1244511.814 1300028.496 1348607.024 1549388.673 1281404.09 1928030.701 1416778.515 1420592.372 1450426.376 1264075.226 1399313.964 1319489.269 1202943.893 1386832.338 1346189.442 1312052.217 1132062.155 1152204.858 1128082.105 1369524.447 1336284.283 1254562.828 1278636.645 1278362.411 1510590.104 1485922.06 960855.211 1062278.942 1157272.311 1565736.104 1366355.037 1376678.738 1739717.82 2324952.524 1364351.744 1386236.092 1462996.17 1298616.271 1408645.493 1239847.359 1214958.073 1444107.768 1520316.815 1327620.051 1290835.902 1487753.069 1312433.494 1422356.807 1495247.182 1607476.03 1342119.193 1266966.746 2006692.278 1624531.493 1385124.54 1405725.482 1297860.415 1363394.56 1406874.502 1145336.911 1301416.384 1276503.118 1431100.854 1474624.759 1229324.828 1308293.023 1256338.304 1285228.181 1211266.219 1243297.918 1254412.446 1320586.545 1742678.297 1399012.203 1317567.618 938936.8254 1203416.909 1546757.935 1503044.371 1479948.363 1935646.571 1672216.603 1384925.551 1349455.793 1580729.705 1295375.706 1441866.629 1592809.119 879468.2245 1330736.794 1336234.614 1401882.928 1619230.524 1552600.282 673899.3738 1332366.842 1300486.603 1369767.318 1248287.528 1851162.79 1725766.497 1396901.169 1441121.534 1496674.268 1202963.408 1245723.308 1353674.914 1090502.733 1348885.154 1304579.023 1555936.399 1490635.536 1496541.233 1278030.918 1285698.237 1163120.053 1350203.325 1610963.815 1648056.068 1237116.457 1275948.647 1411353.291 1146853.679 - - - - - 269.2114 10.1 4 269.2265_25 258108709.4 297734138.1 227173135.4 210622756 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198252488.4 194848503.7 297496341.7 269284083.2 278548125.8 266123483.8 2847118.807 3086537.4 13675985.21 0 3966414.68 0 0 11768616.43 6797023.269 0 0 0 0 0 0 0 0 0 0 0 2734645.442 4678781.735 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10877311.97 3320937.017 244913460 248511346 264213294.9 272860939 269258497.1 271987935.1 5533586.576 5801786.078 0 8306956.218 0 0 0 0 0 10467679.69 0 0 0 0 0 0 0 0 0 0 9941963.039 6751191.703 0 0 7786298.189 0 0 0 0 0 0 0 6294638.957 0 0 0 0 0 0 0 5467989.418 5625035.45 257498458.2 237451132 292298788.7 246182586.9 235651690 231939368.1 0 0 0 0 8112616.663 5748624.441 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212839677 216579908.4 266307569.6 316363682.2 C00473;C00899;C02094;C05432;C05433;C05435;C08586;C09092;C11873;C11885;C11886;C11887;C15858;C16276;C16682;C17276;C18220;C18222;C19962;C20148;C20484 Retinol;all-trans-Retinol;Vitamin A;Vitamin A1;11-cis-Retinol;beta-Carotene;all-trans-beta-Carotene;Lycopene;all-trans-Lycopene;alpha-Carotene;gamma-Carotene;delta-Carotene;Ferruginol;Kaur-16-en-18-al;(-)-Kaur-16-en-18-al;4alpha-Kaur-16-en-18-al;Kaurenal;ent-Kaurenal;ent-Kaur-16-en-19-al;Neoabietal;Neoabietinal;Levopimarinal;Abietal;Abietaldehyde;Abietinal;7979-tetracis-Lycopene;7979-Tetra-cis-lycopene;epsilon-Carotene;9-cis-Retinol;Retinol-(cellular-retinol-binding-protein);Palustradienal;Isopimaradienal;13-cis-Retinol;Neovitamin A;9beta-Pimara-715-dien-19-al;9-cis-beta-Carotene M+H-H2O;M+H-H2O;M+2H;M+2H;M+2H;M+2H;M+2H;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+2H;M+2H;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+2H Multiple InChIKey=FPIPGXGPPPQFEQ-OVSJKPMPSA-N;InChIKey=FPIPGXGPPPQFEQ-IOUUIBBYSA-N;InChIKey=OENHQHLEOONYIE-JLTXGRSLSA-N;InChIKey=OAIJSZIZWZSQBC-GYZMGTAESA-N;InChIKey=ANVAOWXLWRTKGA-JLTXGRSLSA-N;NA;InChIKey=WGIYGODPCLMGQH-KVLQZIEZNA-N;NA;InChIKey=JCAVDWHQNFTFBW-UHFFFAOYNA-N;NA;NA;InChIKey=HOFSYSONRIGEAC-UHFFFAOYNA-N;InChIKey=OAIJSZIZWZSQBC-BYUNHUQQSA-N;NA;InChIKey=FPIPGXGPPPQFEQ-MKOSUFFBSA-N;NA;NA;NA;InChIKey=FPIPGXGPPPQFEQ-HWCYFHEPSA-N;NA;NA 269.2265 25 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 269.2477_11.5 577117.1787 354911.5563 283746.1134 207477.0629 134408.3432 163097.7502 25146.74871 0 0 0 0 18832.14374 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 660107.5357 802246.1928 1069167.979 1168765.847 1056147.176 1350310.906 1032819.06 1387925.635 1442176.73 717761.145 1127935.668 566624.6339 749250.5163 833041.343 6656147.336 6993680.14 5404265.036 3812831.703 3815007.899 2977972.605 3208395.819 2096407.39 2102570.161 3113809.231 2820806.347 1808284.839 1343200.335 1891050.962 1568549.916 1471685.284 1819830.942 1498389.934 1514657.364 1198775.321 1296600.223 1180985.385 1224370.049 1310131.299 669348.575 762767.0431 1328991.666 1245947.023 780600.6277 1415043.908 930623.0594 642598.1982 458086.0712 758483.2415 384645.4779 390941.8718 332921.5635 392901.2379 383895.597 339671.2353 345301.482 425129.367 373526.7733 435031.8876 358819.4331 384552.4405 425685.358 454349.0412 375747.3882 364862.3934 365781.9743 369727.5011 348440.9335 268381.1996 325554.4961 352751.1667 363764.9251 365892.5026 287959.6019 342165.0078 377734.6654 306680.5723 356496.4772 357522.1207 383433.3876 202373.4509 313598.0834 371612.4373 371889.6886 331934.2514 315811.6275 315485.2525 349281.9909 324034.6383 403987.5654 356000.7743 345849.2858 790813.3141 426974.111 72726912.15 398000.4275 430118.0283 221291.9155 297865.834 258171.4431 229818.2393 264586.6195 177701.2209 246331.3478 238116.3692 239606.9523 277692.6474 282347.235 277592.9602 274453.0506 216379.3697 257428.2777 275895.9161 222316.6618 259667.2231 204975.8191 0 257470.3258 244266.2643 194495.674 327172.4441 254196.2402 197217.7007 157154.798 184264.5107 190622.2842 190761.6573 135681.4261 176408.5949 161557.0967 263687.309 213835.2209 228735.854 146139.1297 234325.4222 225158.9272 190559.4483 241362.1078 228147.18 252391.4772 147709.5569 171820.1505 0 C12100;C16536 omega-Cyclohexylundecanoic acid;Cyclohexaneundecanoic acid;9E-Heptadecenoic acid;(E)-Heptadec-9-enoic acid M+H;M+H Multiple InChIKey=WFTPSUGFEZHCGU-UHFFFAOYSA-N;InChIKey=QSBYPNXLFMSGKH-CMDGGOBGSA-N 269.2477 11.5 3;3 269.2749_25.6 1475061.978 0 0 0 624572.4717 838184.5802 1685584.285 1813463.015 941900.0672 3040794.213 1122958.609 2102803.977 4133551.727 14186757.06 2461078.526 2583677.41 1245293.309 2167463.148 11241402.02 1981054.693 1175787.323 0 1703898.347 1293363.652 517176.7899 1023358.645 894209.5356 725564.1857 1500081.713 0 1453478.929 1616610.496 1696215.193 1482315.928 3056830.168 2076945.555 2062772.861 0 1566536.567 1839392.079 1193019.763 1184575.837 1006135.012 1362620.769 863760.2498 658602.4049 0 0 0 0 0 0 458293.5295 572886.3009 780059.429 699673.9407 892918.0217 894683.8547 1328252.959 1481018.52 1560504.082 1187817.758 1246271.89 1410285.799 909803.042 6765793.491 4048964.858 9157940.19 982449.8092 4342769.417 566848.0336 5551095.026 4440536.926 630807.6359 3517111.274 6201637.203 703705.2704 3165026.533 2723456.45 3404778.674 1156446.044 1269184.232 3001713.455 1249366.61 8854840.231 917539.6922 1354074.68 1920424.281 927673.1894 1449108.684 1132877.542 1377713.886 476209.2353 952154.3387 0 0 1967899.127 1589962.75 0 0 446496.4094 492932.6143 1005517.454 1216604.114 1378098.995 1361951.437 1309751.466 2387696.028 1574244.409 3552663.782 1240028.87 864386.143 1670753.809 1567257.169 4440266.562 685275.3223 1329511.88 917897.8984 1567736.976 5589096.234 712936.47 457028.9329 1046813.785 3582957.435 1279662.678 1218468.999 6539910.78 2279955.666 1215526.871 1964304.598 2628724.529 1338077.98 7275039.738 6744572.24 1786420.468 1438734.925 1687602.307 1448792.647 1507510.777 8224677.29 623525.6811 474822.2084 0 0 0 0 0 0 630003.2968 2410743.392 1310346.78 3403519.287 5549814.087 1454306.525 779689.532 913702.0675 13510075.03 0 3303993.76 807786.9659 2223241.131 1379142.3 1068666.097 2406165.677 0 5080279.935 1576785.762 499352.0312 1420977.778 5656881.759 1067583.724 1681854.38 2436157.185 1354276.017 1466378.954 1000422.832 966790.5275 0 3019399.652 4644092.87 2809218.147 1546652.277 1195787.555 1107822.204 2793219.862 788581.8775 543383.7187 0 0 4338131.457 971130.7713 - - - - - 269.2749 25.6 4 269.2839_14.5 716626.7557 1208949.296 98178.79125 166188.1727 106176.3949 137009.8875 129699.6371 168003.7319 51847.22784 34803.30128 23254.1808 97105.95038 78362.01901 77528.5572 323741.1721 75126.95581 40352.66832 93880.42099 73766.03305 0 36975.63175 0 32156.57758 0 44098.76675 35716.47954 109648.3102 0 0 0 0 0 98768.50913 114621.6283 0 58552.13869 0 56995.9451 82007.03607 83007.85647 53783.9698 0 0 896765.6974 42075.64616 47473.39115 0 54596.52615 0 0 0 0 27510.93237 12858.76673 61287.59015 99104.51001 46872.14066 140106.7559 0 221156.026 48954.95029 122932.8216 0 623384.1934 287022.0339 272742.1791 355223.0283 240779.4398 192358.9735 123599.304 108194.9952 115744.4227 127996.4161 62219.41189 85233.31963 28975.52214 76575.31672 179886.3515 10530.46594 97885.62031 64763.1181 105147.562 0 290744.5155 150713.2274 148968.6732 70809.72192 105215.2549 156617.9686 64983.95568 180445.0266 183065.8275 39138.22913 67534.13868 0 0 781566.7841 69684.5301 0 39709.25902 50209.4586 59756.37231 34704.2447 68874.60606 180303.2876 151993.5436 81895.93578 93655.11923 16603.05736 0 133419.7542 0 0 0 0 0 78290.45614 193294.0475 144213.3536 752834.9006 95118.25315 112770.732 115170.6371 221883.1362 152213.5056 0 234114.219 112232.4224 0 158340.1154 155704.7877 0 192991.5119 61932.45021 1596827.401 408847.3364 142794.8445 316812.9097 77347.00884 226628.1316 137807.0477 92827.97772 0 0 0 0 0 0 105310.8076 69445.8266 84551.33738 117353.4356 118910.1798 125558.3573 113883.8553 81971.36934 79788.84165 1171839.233 149264.6872 93493.12831 100818.3121 120542.5242 0 86896.17378 0 129288.6806 172230.7537 98545.0643 139761.2958 895739.7613 0 0 43341.27731 0 129347.9264 117694.0987 107306.3408 90011.82231 90438.26841 79847.1617 145600.0896 163059.694 0 54772.00763 99722.26537 57717.32458 68753.39169 0 0 79343.26411 831572.8919 C01838 Octadecanal M+H Unique InChIKey=FWWQKRXKHIRPJY-UHFFFAOYSA-N 269.2839 14.5 3 269.6611_108.9 94469.216 2110308.941 0 0 132427.639 2922306.983 120403.5679 654185.3617 784730.5604 0 896538.2351 1105044.388 0 2636935.802 522858.4476 2275768.697 654825.5241 350829.9656 932987.6586 352027.7706 0 0 406280.8174 493559.1966 0 0 711737.1331 706012.9643 789486.551 0 685108.3463 31213.11225 946140.6625 487385.4542 389624.3765 0 281614.8293 608203.8031 71807.72199 17886.81695 597575.2669 141506.868 999555.1823 0 1193001.65 0 0 0 0 0 0 0 149001.9297 708672.2424 1226942.932 1197953.599 546173.948 781330.8752 546947.4531 1587302.194 328799.084 1422342.272 1433114.802 1549130.577 373116.9302 727271.9971 333948.4988 425230.6426 854153.4264 422219.2945 132064.1654 0 0 0 285380.6511 0 619802.788 351704.905 974097.542 1999996.101 229016.9372 123941.8876 1149024.18 0 204932.3287 6709474.249 0 61726.04763 0 0 154241.6184 471401.48 0 0 0 0 941543.3387 0 0 0 262727.1655 288887.8741 2261033.878 283643.94 2425820.192 93942.14208 828281.7148 0 701253.5597 0 0 724109.9636 0 0 254117.5208 508918.6439 657278.4447 534763.7694 2125370.722 776501.0352 14963.2706 349059.1537 168008.2432 6274460.581 0 0 0 1303834.591 3999592.481 0 0 390832.2136 1810598.117 207939.4341 0 903770.8421 625698.1385 577758.2244 0 39225.59263 0 530977.0777 0 0 0 0 0 0 271914.7016 305885.5457 347063.3128 410261.0246 301382.2651 324323.3269 926641.6641 277783.3821 694846.8744 0 512897.5044 821620.7336 0 0 0 0 0 667739.4875 486247.4209 327362.1577 415276.0163 0 0 902122.501 368651.5303 0 0 0 0 858225.8387 206092.4942 0 382199.132 590834.7642 323140.96 4422250.171 525113.3738 0 205253.7791 0 0 0 302890.1479 - - - - - 269.6611 108.9 4 269.9277_52 4508011.626 6390685.572 6365978.345 6172103.197 0 644762.0923 0 0 486346.416 0 858167.9436 747923.3252 1618885.964 0 0 1227236.702 0 0 1164706.184 0 0 0 0 1396431.018 0 0 0 0 685622.7611 281444.0432 0 0 1081530.594 0 0 0 0 2196984.929 899550.6278 0 0 2544651.212 0 0 0 294611.5008 2536671.612 0 7109387.875 9535824.324 0 0 0 0 0 0 499668.9329 1875541.264 1613576.955 0 0 0 0 0 0 0 0 0 1465191.313 0 0 0 0 0 0 0 0 0 0 0 2357661.125 0 1311089.027 509832.4621 0 0 3064980.837 0 0 2889948.948 0 1684984.146 0 0 2212263.229 0 5140596.504 4953475.295 2749566.809 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2389516.745 3413933.46 5681368.56 0 8032107.154 2941368.678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1073040.124 0 0 0 0 2029260.806 1358823.199 2224973.218 3046800.04 C07165 Triclofos M+ACN+H Unique NA 269.9277 52 4 269.9491_49.6 0 0 0 4352969.092 5793436.175 5573705.479 0 0 1297448.592 1124284.699 1924578.857 816187.0527 0 500518.4465 0 1174459.703 0 0 0 0 0 0 0 0 3797854.851 4046929.986 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1992524.141 2317129.701 2663924.379 6199948.859 0 0 0 5007807.079 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2191944.746 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3792516.838 0 0 1983678.998 0 0 0 0 0 0 0 0 0 0 0 1528424.986 0 0 0 0 0 0 0 0 0 0 0 0 1833874.917 0 0 409511.9176 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 269.9491 49.6 4 269.9939_66.8 42981128.22 74470725.35 63511358.4 66175934.26 11039933.1 10832588.43 4694867.696 4491294.514 2289077.258 4425334.641 6085894.678 7109096.872 8994400.651 6156896.266 7149305.769 8304689.112 9075009.598 4165149.953 4346430.687 8078351.33 7115498.059 5565561.784 4039073.614 1528021.926 10515042.4 11094518.81 5377430.324 5708424.241 4860239.08 2932685.537 2425902.139 2365788.086 3653422.527 2905070.978 6039668.406 2199721.741 10237087.19 5933812.293 2747203.374 5793988.07 4304123.94 3853674.967 6973100.216 4328193.742 11242162.79 11765268.89 70114962.59 72779132.02 98119161.51 102907319.5 63798513.12 64759936.58 8730034.814 8434178.427 6938550.546 9467438.474 5831593.163 4297904.354 6025675.531 9194384.405 10744469.34 5018994.815 12507085.36 6036688.382 7010922.082 4408811.971 4650594.982 8847768.605 8643021.119 4923738.388 3729958.438 5157110.317 8180643.676 8494481.1 3509364.006 6362185.718 4415566.605 5155113.611 5946964.718 4144785.791 5007408.222 6350348.202 6116832.837 5937483.743 10172258.09 12247941.68 7631208.048 4209192.924 5284247.848 6729594.672 4390193.483 6152548.614 11980160.55 11507114.08 60052394.08 59471315.82 95830676.17 94992822.67 64950762.52 65725900.11 6262476.134 6417778.819 4692483.348 2329422.452 7072558.376 3614436.022 3450640.908 4233834.681 10241813.54 4483028.529 18744405.09 5704264.806 3964900.369 10485326.25 3637351.552 5334427.338 6687456.74 3943849.754 5080815.742 5532393.513 6447531.773 6113073.419 3396013.263 5882621.533 28399243.93 8850865.755 3235019.805 4373671.498 6955084.825 34177903.28 4384865.983 6339616.267 6046427.357 3550658.016 4327035.426 4019213.506 5947828.212 3018761.832 9235685.37 3089024.557 9923346.183 9496279.686 62768318.81 60904795.48 93034942.65 82515895.33 64772720.09 61504822.7 6116372.454 6075931.769 4475187.415 3596667.583 2520508.532 2765741.473 3529798.235 3034057.223 3715236.824 6389930.405 7025249.307 6074776.312 4592970.984 8252954.405 6694688.674 6039698.346 10068132.12 5705448.744 7017157.153 5873002.273 5962746.322 6129437.126 10995527.91 3570086.791 3805173.175 7385718.806 9394255.71 4215634.242 5771297.312 5801792.632 3364242.802 7089015.812 6199197.259 5414614.908 4605654.675 4600555.053 3289857.546 9038484.435 9138641.761 62267164.22 61486270.84 85606518.4 68634552.3 C03149;C10971;C10972;C18244 N-Phosphotaurocyamine;Taurocyamine phosphate;N(omega)-Phosphotaurocyamine;Isoimide;N-(Bromophenyl)-3456-tetrahydroisophthalimide;Imide;N-(4-Bromophenyl)-3456-tetrahydrophthalimide;24-Dichloro-3-oxoadipate M+Na;M+H-2H2O;M+H-2H2O;M+ACN+H Multiple NA;NA;NA;NA 269.9939 66.8 4;4;4;4 270.1002_97.6 503802.7519 64564.31265 150800.761 247809.2943 1289910.216 1261477.035 146439.6612 108329.5217 3008987.736 499310.211 504082.1935 1137157.615 942349.832 285827.7096 305136.6054 573773.6303 501347.5471 152520.8792 262808.9681 285403.1137 505798.948 229361.3632 713369.4488 984055.9706 1321570.688 1140642.613 714707.146 410308.3259 527449.4608 505000.9871 1092536.486 422050.0472 248052.6413 444800.4731 420931.2459 1159719.418 813640.0744 139711.8463 186294.2406 615164.3622 0 276047.6424 278792.7678 288395.726 1177126.299 1136337.661 491172.6393 201796.521 538716.1314 0 0 0 349749.6758 359391.7804 482119.6269 0 660731.1856 195422.405 75156.26154 746823.0541 0 0 955248.9859 0 0 0 0 920639.2419 0 578301.7239 161215.749 0 315175.6626 327528.0971 1171590.034 709407.6981 639849.884 0 71885.40476 937562.9854 310758.0705 0 623146.1083 0 0 600246.761 361522.6014 210736.4016 60591.12289 694380.6644 223387.3372 619678.7321 1673489.385 1533044.273 151231.2242 111976.4765 0 0 315006.5361 296946.9689 328294.7008 304979.6698 857658.1981 427308.9979 1176939.145 0 396441.2955 0 0 2936092.449 0 276377.3254 347379.5048 0 311181.754 373246.2719 0 515023.6515 0 365877.3073 274013.9995 322601.0018 558621.007 378135.8005 1343432.537 497588.714 0 808770.707 1129251.728 0 0 557190.3254 722002.8083 285082.6321 1655230.559 0 315087.1682 366460.6803 301914.5761 388125.7104 839862.7009 796045.0854 301405.519 273596.8629 0 0 401254.5693 313516.7379 64638.39104 93974.58242 431234.1449 0 105089.2536 0 743255.3883 329291.502 336528.0943 716085.7313 769353.9229 1312293.257 948487.2787 0 573839.1497 185224.0717 0 938622.6452 0 57856.19631 45035.31264 781229.8729 451101.4493 440067.3493 132443.454 749476.5472 730200.4928 1323988.514 410360.5899 221097.1897 1227032.099 468032.0539 707322.4343 895704.8838 131996.4619 1949384.122 692587.3935 1136681.926 1071111.232 152334.1595 104600.4948 0 1461874.182 C19766 5-Deoxy-5-fluoroadenosine M+H Unique NA 270.1002 97.6 3 270.1105_43.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2623920.894 945400.5399 0 0 0 0 0 0 0 0 0 0 0 0 0 1273652.37 0 0 0 622589.916 2977203.204 1284233.948 3338102.491 1218028.402 623983.5159 1440227.307 1355672.695 819552.8296 0 1845831.564 0 0 1049649.323 0 0 0 9592834.452 0 0 0 0 0 0 0 0 1182972.651 0 0 1510283.401 1343177.778 3601194.151 2167562.085 0 4445481.424 1645889.971 0 0 1340956.087 2819616.881 0 1697295.264 0 0 1394951.147 1077772.916 0 771484.3722 0 940195.088 598426.6254 1313197.703 1737359.217 977171.0726 1759733.366 0 0 0 0 1272897.608 0 1311596.278 0 0 0 0 1622032.618 0 0 0 0 0 1781675.638 0 0 463217.4403 1258694.734 1868610.325 2469877.9 0 0 0 6864188.72 0 0 1611313.69 1044397.925 1152558.305 810676.3077 894016.9839 2134749.113 1368984.308 1414827.603 1434356.187 4418003.34 2189752.806 5046672.444 685400.4021 C15122 alpha-(p-Methoxyphenyl)-6-methyl-2-pyridineacrylic acid M+H Unique NA 270.1105 43.7 3 270.1547_20.6 0 0 0 0 1178376.995 956314.5578 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1221071.306 0 0 0 0 0 0 1152020.084 0 0 0 0 0 0 0 0 0 0 0 0 1340959.513 1419944.421 0 0 0 0 0 0 0 472051.4724 0 1396419.165 709323.6177 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53195.78279 68093.23373 1866684.84 0 0 0 112527.5989 0 1281376.547 213180.8303 0 0 0 0 0 0 0 0 0 186598.3986 437831.7367 391680.2605 0 0 0 0 0 0 146032.0903 297215.927 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120735.4072 134544.562 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 734382.9717 2399723.943 0 0 0 246266.7765 0 0 138662.4749 103007.3336 742379.6601 0 0 0 0 0 0 0 843652.9263 2351647.873 0 0 0 0 0 0 0 244622.7581 312401.7666 0 0 0 0 0 590670.5075 0 0 0 0 0 0 0 1253975.874 1394656.957 0 272355.6352 791088.1228 0 0 0 0 C09091;C17767;C20234 Euphorbia factor Ti2;Condurangogenin A;Kondurangogenin A;5-Guanidino-3-methyl-2-oxopentanoate;5-Carbamimidamido-3-methyl-2-oxopentanoate M+2H;M+2H;M+2ACN+H Multiple NA;NA;NA 270.1547 20.6 4;4;4 270.1701_10.7 0 0 0 0 344724.872 55834.55776 0 0 0 0 0 0 0 0 0 0 0 48330.94116 0 485327.3494 0 0 64878.95639 0 0 0 0 0 0 0 0 0 21903.88102 0 0 37142.05676 0 0 0 229613.8552 0 0 0 304563.4512 0 0 0 0 0 0 0 0 150863.8786 98736.99259 0 0 119901.2086 0 83204.24766 0 0 0 0 0 283893.3146 246755.8957 0 271361.7978 0 194427.5383 223956.2882 0 97445.72346 100929.5565 683847.2547 205104.1294 0 280389.1029 0 265917.4403 0 0 0 176200.6354 0 0 0 0 0 0 273636.3397 0 124836.5615 173517.593 0 0 0 135377.262 0 0 84399.00698 87461.2781 0 358979.5061 0 0 0 109598.9496 0 221162.2416 0 0 0 0 0 0 268795.3553 0 0 0 103736.8877 94473.84092 69358.50069 0 0 0 198695.2904 110054.9807 270133.777 0 0 0 0 0 0 449806.848 0 0 0 0 78417.04103 154030.8678 92320.89314 0 0 0 0 0 0 118675.6961 190316.862 153808.1509 125884.5395 141185.4737 0 0 131848.5573 116504.199 0 112218.0904 269699.2514 0 159736.1267 0 520233.5934 197733.4176 0 118993.5609 103664.8352 0 0 0 0 0 0 0 0 0 0 135363.1634 343023.1032 94242.66273 678791.6733 0 223809.4761 348690.8235 385953.0883 0 0 0 0 - - - - - 270.1701 10.7 4 270.1909_31.6 0 0 0 0 1012913.315 706885.8452 3106073.408 3553297.112 6395441.989 5918807.897 20864270.09 5611058.049 0 0 3219718.657 4158647.134 0 2150218.122 0 3014887.157 4417779.999 5303119.986 0 10170151.35 0 0 7948486.123 6792254.976 3090139.556 0 4761169.271 4394005.216 584865.8698 3267091.212 4673807.827 7367293.003 7111939.786 5856901.214 3701065.892 7164089.945 3876143.838 5185871.065 0 3547282.146 0 0 0 0 0 0 0 0 0 991994.962 3481009.517 2172132.373 675310.8456 3709374.028 0 8118196.531 3420845.879 3006724.15 3160140.115 3171998.299 3972050.029 4522824.823 4198167.234 8368206.649 11451136.55 3831206.926 4791831.642 4243318.657 727794.9583 975856.5934 3702433.56 4288240.774 4507693.579 3247272.426 9019515.821 3129940.641 5790438.756 14543160.2 3626634.053 14944351.73 4731339.172 18113051.1 4400806.879 18959829.39 2366139.882 9360866.792 1788254.879 12797887.06 633521.0043 611180.1009 0 0 0 0 0 0 0 170825.9766 5372813.172 4099569.5 30104049.68 3953091.933 6629142.82 8935344.077 10467157.84 5136707.118 4458115.762 3295033.639 2547745.907 7729566.593 7173623.503 5641331.898 4437057.293 7561850.457 7398329.603 4180132.417 427586.3674 413356.2144 5676731.448 7100450.804 4072718.826 2442412.891 4215785.775 3438253.817 5791042.526 2941631.807 6220398.419 4968224.11 5968400.475 6290136.172 3288214.218 3011192.367 1521170.93 4841476.785 5398309.475 7039097.441 486115.3402 0 0 0 0 0 0 0 0 0 6318541.816 3789871.401 1562847.904 14044736.93 5947001.965 1701307.285 0 0 9332428.985 3761096.718 8914792.547 8242061.981 0 2939110.584 2736283.995 7764114.009 10331769.66 0 0 7272728.243 4391596.239 4482813.534 7723720.807 8367142.881 12232913.09 12047176.97 7844827.242 7640875.664 0 3287539.504 3097887.684 3571829.042 9619993.992 4623534.535 4035959.513 0 0 0 0 0 0 C10926 Hexazinone M+NH4 Unique NA 270.1909 31.6 2 270.2063_16.2 0 229233.2585 202881.643 0 104341.3123 183338.853 0 0 1402328.459 3064285.522 23168677.09 0 6107145.822 4038918.547 1605821.8 3298046.384 3462513.067 615135.4749 4427516.64 1140716.036 0 3300790.309 115841.2891 7488290.332 295676.0995 983738.061 5202807.771 5443759.792 4496814.051 1617501.336 2558320.339 3054368.364 120253.8454 2322847.646 5172886.437 6949123.271 2843843.439 2395727.265 2270838.11 4871153.695 2531750.667 4966886.917 2926582.763 1833934.943 0 503913.9307 191697.1427 184827.0438 0 0 1110074.891 0 1000084.016 1016378.614 1048625.877 1696997.687 916946.3602 2035072.49 1780067.867 9137853.541 983411.6085 1009155.76 5644222.014 2812401.758 2188881.652 1102324.146 1075101.016 1051182.995 0 2172195.856 1033289.061 2420538.585 1030326.286 1077477.663 2088321.589 0 5614412.982 2277349.36 7218311.7 1901819.341 4479090.168 5757720.825 3044985.946 8844825.915 3773350.827 11674043.4 3184835.388 0 1799195.108 5667777.888 1040587.691 9752325.733 1053126.672 1061754.468 1072227.673 1046111.869 1101494.756 0 194959.3924 0 0 0 5284810.231 0 0 6230997.053 0 10114354.89 13964619.45 0 0 0 5304237.816 0 8998769.011 0 0 0 8831414.057 5771592.092 0 0 0 0 0 2046340.706 0 5175934.789 7482178.209 0 0 7696144.287 0 7987176.998 5711368.028 0 0 0 0 0 0 0 109172.9434 0 112404.8364 0 117282.2237 0 0 0 0 0 2554188.802 0 0 0 0 3052784.916 0 0 0 9172434.652 5393399.353 4957078.103 8069599.68 0 9765338.027 0 0 8375674.946 4621764.083 4869654.267 8068988.302 9142473.118 11196527.12 11187247.02 8717151.822 8688087.463 7743398.651 0 4186366.312 0 0 0 0 0 0 0 0 57383.46928 227863.0772 - - - - - 270.2063 16.2 4 270.2168_32.8 3720921.189 0 3467450.1 0 9870809.948 8438494.934 46680439.92 24436029.88 49824411.03 18964861.27 25958210.5 52483245.99 230888854.9 87138338.35 49319921.07 92038692.33 96162546.74 7567500.6 52036975.26 10770619.54 67774692.89 10545070.34 0 27863699.33 7393501.511 7224755.14 52864676.85 40409139.35 54351595.91 0 47284423.09 25515819.51 3485063.781 40966815.9 7168330.811 5812480.218 12608147.4 7317262.002 5445087.312 15406742.07 42064168.65 27687526.85 116586012.9 14364802.38 6634187.633 6522651.945 0 0 0 0 0 0 0 0 132620567.1 59720120.04 0 3306448.611 0 25311474.78 16044024.17 7312154.38 12263380.35 13008414.33 6581884.087 16459005.81 69101232.37 0 70612610.75 29091987.5 14909109.97 30251650.31 0 0 43782530.88 132963281.6 100410376.4 19529590.81 62845423.82 40275542.65 80000291 13817898.16 15627040.66 88584935.18 64665507.5 101448409.9 32328989.69 122036031.7 24593522.88 64878713.76 12709213.89 17068302.27 0 0 0 0 0 0 0 0 0 0 14913547.03 35090557.94 121331664.9 39979742.23 28336492.32 46056192.37 8519529.632 57401863.57 33740417.88 5504674.71 29498596.24 17410554.02 28375158.01 21625703.84 3378079.117 59475739.81 32285210.6 27177371.35 0 0 22908020.75 38846687.38 73661812.02 28158446.81 19953595.25 93862566.17 85720353.06 49214982.36 105013468 108097059 182436261.7 55169208.98 103488681 24225666.82 17021028.71 48346746.97 36334246.74 24841120.39 0 0 0 0 0 0 0 0 0 0 28875605.68 9510434.158 9230364.184 6298572.938 68951773.42 41596992.5 0 0 52758429.25 86165348.06 51268182.35 102654391.3 0 0 0 54076063.13 37937511.77 0 0 49130399.22 70391817.07 39385186.86 5853189.13 12098240.93 24772621.09 167204890.3 15352293.4 108200652.6 31944330.97 20531268.01 29482453.33 35572012.75 16737672.83 19406451.42 50504539.41 0 0 0 0 0 0 C12889 n-Decanohydroxamic acid;Decanohydroxamic acid M+2ACN+H Unique NA 270.2168 32.8 4 270.2299_25.1 59374978.02 65785068.62 52823135.94 49048447.07 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45977144.2 44284202.48 67712168.76 56483955.35 57550921.52 49138065.68 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45046660.63 45220772.29 52053452.65 50847377.45 48075546.58 49528349.61 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 47116513.69 44348630.72 54203997.09 53556314.33 49305531.79 49188858.85 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44978496.65 43944538.03 56947890.94 70246330.64 - - - - - 270.2299 25.1 4 270.243_18.5 53403752.24 640190.6965 0 43577928.78 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40937581.47 39776153.67 66029626 41504210.01 62328482.29 56732149.09 1280491.076 1288356.533 0 0 1300905.527 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1233533.139 1264218.771 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1252366.447 1192468.245 54545613.26 54727697.93 4391179.178 5122514.105 43665947.59 30055311.5 2766357.17 2773997.502 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2806974.407 2800227.891 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2771080.456 0 30248272.39 39120526.02 3924967.929 21182431.27 53068324.69 53316051.84 488474.1252 491825.4894 0 0 0 0 0 0 557523.0947 0 0 532681.143 0 0 0 0 0 0 0 508208.0702 495688.7088 0 0 0 0 0 0 0 0 0 0 0 0 3141318.047 0 0 0 1735992.655 0 48567728.82 47974614.92 0 73192790.82 - - - - - 270.243 18.5 4 270.2793_19.7 0 13633013.82 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13527981.88 15022520.8 0 0 434570.6543 463812.1236 0 0 373857.4511 0 0 0 355174.7211 0 402060.244 0 0 0 0 0 0 0 0 0 367622.5833 326110.8462 351296.5411 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356360.8912 298159.2941 0 0 15570826.34 12468420.46 0 0 70071.26905 67812.1349 0 402786.0216 0 0 0 0 0 0 0 0 0 0 0 139451.6242 0 0 0 0 105862.5755 42522.35359 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14011117.7 13690439.23 0 0 329951.3063 417324.6785 0 0 0 0 0 0 243001.6527 0 0 0 0 0 0 0 0 0 0 310327.2972 136664.1847 0 0 0 0 167959.9618 0 0 0 0 0 0 0 0 0 161930.5593 0 199447.3787 146505.9819 0 0 14321235.77 0 C17515 Capsi-amide;N-(13-Methyltetradecyl)acetamide;CAP-A M+H Unique InChIKey=AMLDBWWQKYLAHJ-UHFFFAOYSA-N 270.2793 19.7 3 270.7731_104.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184740.8813 0 412268.3395 0 0 0 0 885853.8541 0 0 0 0 526419.7438 641217.3881 0 0 0 105780.4676 0 565126.666 649533.124 0 0 134927.375 239721.2094 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202312.5993 200620.933 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210297.0006 207439.2436 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199001.9282 204166.3385 0 257787.7418 161135.6435 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174571.4181 209152.5874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 270.7731 104.5 4 270.7892_51.8 3116738.753 44071686.73 23815801.07 23528068.12 0 0 1873354.56 3250448.026 0 1491897.553 0 0 0 0 0 2073116.808 2787139.672 0 0 1744454.66 0 2184195.417 944286.9809 2501440.736 0 1724590.041 0 0 2782403.454 0 1278915.138 2345723.272 0 0 2160192.709 0 0 0 0 1538717.214 340178.8104 2732839.467 0 3068886.807 1860739.564 1088427.461 7681756.426 361544.8366 41755647.02 53445499.32 17579768.3 26986535.44 1354684.224 3675555.185 0 2656515.156 3289072.24 3454392.038 2493818.178 937742.0768 2361687.306 2318288.066 2437113.998 2461658.929 3765641.066 1980121.181 2337997.415 9938422.669 1524716.297 2006793.968 7405847.458 2398229.047 4091833.524 1510511.934 1869887.914 2512380.14 3554364.818 1697342.243 1287710.103 1998039.982 1506849.404 2538026.725 0 0 2400775.644 1100782.345 2170061.746 2000642.925 2270916.004 2217153.232 2368716.738 0 0 1593722.177 23252600.7 23640849.69 43663590.34 45726542.63 19605852.85 380144.8105 2091658.209 2201198.274 2839625.466 2517264.6 0 2970068.784 2523237.309 3656663.354 2121410.792 0 3504089.444 1896040.013 4104252.319 0 3260108.561 0 0 0 3566900.543 0 1644922.752 1740173.068 0 0 0 0 3081722.041 0 3402159.496 0 3335377.919 0 2822382.734 0 0 3892090.124 2784831.686 0 3261107.219 3313144.963 0 7892348.517 18133739.57 490156.5662 44582052.52 41305993.96 27912749.67 27829619.18 2710954.249 1038134.612 2322655.649 1065543.306 2484138.287 1954740.092 0 2600713.648 6890471.588 2475159.548 1791210.624 0 0 0 1853064.979 1474722.7 0 1961377.388 0 1171622.912 778975.6478 0 0 0 0 0 0 0 0 0 0 0 1960344.165 0 1752593.972 1392037.157 1378524.723 1598252.604 0 391736.2988 17988275.82 27284157.94 2100747.023 - - - - - 270.7892 51.8 4 270.7951_50.8 2775188.645 0 0 0 2156278.756 1625666.997 0 3521873.225 2047777.863 3206846.914 3483542.599 2482412.473 2272311.913 1996651.913 2506432.52 2401599.21 0 2396643.351 3253495.84 0 2226880.755 3839431.634 1033617.633 0 1663735.317 0 2192496.946 2343574.388 0 2898160.71 2339711.916 1865844.798 1825546.283 2513922.096 0 1484967.889 479309.2207 2888949.361 3025966.755 3329343.236 3432640.683 0 3989004.861 0 0 1764922.977 26599070.36 27190657.67 0 0 0 0 0 0 2980753.249 0 0 0 0 0 0 2655945.34 4738330.314 0 2920942.498 0 0 0 2735595.727 0 0 2517771.012 0 0 0 0 0 0 0 0 0 3112986.231 1411925.675 3265077.046 0 2677997.234 0 0 0 0 0 3229250.503 2084577.157 0 0 0 0 0 20703330.12 20588895.96 0 0 0 0 2134076.627 0 0 2345250.699 1447353.722 949290.2209 3219796.992 2069091.331 0 1927350.482 0 2465937.1 2204778.145 3105148.184 2243610.699 3045021.872 537498.1496 0 1463722.13 1514746.014 2788923.99 2708231.116 0 1965764.656 0 2274967.262 2407189.395 1974610.884 0 1274850.024 1716658.018 0 2035968.422 2226397.01 0 0 1987899.958 0 0 19262855.84 0 0 0 0 0 0 0 0 0 0 2523748.418 2409769.352 2955797.125 0 2112995.275 2538232.173 3192117.626 3833418.127 0 0 2498833.385 0 2174858.076 0 0 3116361.265 3242529.08 2231924.345 0 3143646.475 3297639.386 925628.2414 3439084.93 2183341.614 0 1955618.775 2203775.865 1836488.667 2533102.469 2428198.31 2920076.533 0 1955353.726 26973499.33 0 0 3295627.829 - - - - - 270.7951 50.8 4 270.7977_58.1 23088148.05 53698445.44 43750772.88 41711372.35 31659256.87 34268117.16 28437822.47 30721775.93 27640669.52 30581670.83 33233084.82 30284738.62 28444575.72 28810335.39 32444900.61 33028730.6 32596839.16 31434085.7 33552395.35 26086456.3 28882501.1 35192825.42 27820779.98 31152985.45 33553727.94 31743903.01 27502071.91 28232588.3 32547616.84 33170833.73 28043955.09 29143673.94 28055416.82 31455147.66 32637761.61 24707445.56 22231179.19 32628979.34 30648433.59 30683797.63 30977355.92 33038176.83 37822315.95 30974609.55 32237446.52 35544844.89 46536182.51 45710676.58 55237721.65 51184212.31 46006564.53 43554139.37 25174801.33 25745808.39 33472786.07 33836445.6 35222768.4 37033198.03 32899400.57 22399455.39 35294204.35 36356320.57 36739582.12 29398238.53 29767859.14 30200590.24 27902988.62 32258694.92 29962086.22 32561510.88 32649941.91 36240030.51 22893336.08 22673457.49 27369713.93 34397539.89 38609524.64 24924979.05 27876341.03 35499925.6 32573616.67 33788756.04 26919394.74 35093522.92 30987107.53 27085054.14 31826582.7 30528622.46 30542100.18 25863519.35 29970945.32 29178471.94 29706788.43 30192240.28 37532658.51 45782354.77 46284412.68 40476619 42746371.98 43230119.23 23794672.57 22460437.63 27720266.28 30461628.59 29001967.48 33398564.7 27585331.26 37712755.44 22231017.85 20012359.96 40650229.3 27655687.5 38110917.38 31250370.77 30616927.9 38994981.17 31770464.94 33476400.55 31502739.86 32786722.17 22382460.44 22671990.47 30801389.22 29666513.13 39031836.6 29963542.77 33059476.75 38094955.58 40558182.23 38133541.96 37778931.05 31248350.72 33205400.14 24971232.59 31526122.8 30049591.36 27860483.08 30444753.45 41661784.16 33040981.97 26070821.24 26747237.36 40523738.05 40674793.85 43330210.07 40117318.92 37606859.13 41946302.91 24900321.81 25602109.22 31031391.24 27146752.06 33263194.22 29873058.76 28940390.2 27572490.57 31978684.62 32815645.57 32285176.45 29693529.68 33076134.03 38720277.35 27525834.44 29616545.28 30980756.63 30447761.41 30820531.5 25605036.35 24453481.17 34961395.72 35319261.29 31000772.09 28568041.06 29357551.16 32085054.31 40506169.71 32546396 30866972.97 38262383.39 28663205.69 28434263.26 27879249.52 34145125.73 32159969.92 31664798.39 28620685.72 27975195.59 45222102.64 44377461.64 44530394.11 32586753.84 - - - - - 270.7977 58.1 4 270.8437_55.6 2075516.006 0 0 0 0 0 0 1664351.303 0 0 0 0 0 0 0 0 0 0 0 1046186.927 0 0 1461888.906 0 0 2135086.289 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1435354.124 0 2354877.655 2344730.734 0 0 0 1084738.856 0 0 0 1068087.94 1577044.431 0 1929411.928 1673903.378 0 1671832.42 0 0 0 9712473.822 0 1352799.175 1381998.411 1341145.009 1476950.835 0 0 0 0 1338875.12 2903147.167 0 0 1883634.683 0 1640033.276 0 0 1294455.899 0 0 0 1232572.101 0 1711983.238 0 4618446.558 0 0 0 4999889.869 456106.7752 0 429360.2614 0 0 0 1500593.902 1902801.289 2860018.181 2336465.538 0 2075700.847 3329355.02 3053618.346 2380069.741 0 0 1627597.541 0 0 1761701.839 0 0 0 2244248.838 0 1440493.445 1414024.589 0 0 0 0 2517695.693 0 1917631.367 12010114.61 1829517.687 0 2682978.16 0 0 1583943.951 2213858.397 0 0 1702994.648 0 1625495.412 0 0 0 300162.9043 0 736779.5809 2755975.019 813458.9552 0 0 1336172.99 0 0 1534256.534 5761004.048 0 5608254.038 0 0 0 1830127.562 1689916.647 0 1411013.626 0 1134777.059 1938718.25 0 0 0 0 0 0 0 0 0 0 0 0 5592191.928 0 2724743.792 0 1458906.593 1375428.63 0 0 0 0 C18141 Pentachlorobenzene;12345-Pentachlorobenzene;PCB M+Na Unique NA 270.8437 55.6 4 270.8783_171.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1150724.962 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 807828.0447 0 0 0 0 266796.937 0 0 0 0 0 711525.0343 1264246.384 0 0 0 0 0 0 0 0 0 0 0 1275746.804 0 0 0 588331.9161 1587450.564 0 821656.5846 0 2302862.826 2465995.323 0 0 0 0 0 0 0 817592.4051 1736285.424 0 571891.6781 0 1543943.462 0 623381.8913 0 0 956884.5436 0 0 613972.2137 1292144.056 1620193.202 0 0 0 2054788.598 0 0 1840326.332 0 789476.0794 0 0 0 2538020.874 1087774.34 0 0 620198.1059 0 1363600.032 1209149.597 0 0 0 0 0 432251.2658 0 910455.6216 0 0 2281371.54 0 0 697163.613 0 0 0 1118535.435 887791.4357 514433.9241 419808.2913 0 761380.9171 851428.4376 760296.2669 0 1552010.845 2142081.012 963429.337 2547797.469 2668756.075 1521863.947 1387822.148 858519.6374 0 0 867698.6162 0 0 0 0 0 0 851677.8456 2364384.802 0 1508981.362 680551.0275 0 0 0 232791.5921 915169.5972 456140.5428 0 0 0 0 808664.7353 340723.2778 0 0 0 1007817.768 0 1141758.627 1336386.231 0 2369657.183 - - - - - 270.8783 171.2 4 270.9145_153.7 0 0 0 0 0 0 175331.934 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 845073.8015 0 480090.3182 567870.3563 0 0 0 0 0 0 0 306146.2765 0 555369.8029 0 0 0 424944.4309 588995.6967 0 719986.6823 0 0 360175.2375 0 986076.5836 0 187897.6671 802612.0746 561758.6664 367046.1581 508282.9999 349802.9753 560810.6208 644310.4111 523164.1029 363237.1035 304614.4061 464242.53 0 0 835161.6419 658791.9423 0 0 556997.0134 407187.8572 274498.6915 364170.4197 288759.5477 361973.8461 0 0 0 0 0 0 0 305234.9349 322598.3002 0 400328.6743 314334.8225 0 0 1404868.19 0 0 0 0 0 0 0 254491.9277 0 0 849062.6994 381443.4204 301831.1242 324577.9846 0 220499.8428 0 0 575997.8961 0 622305.0154 0 420191.9788 0 0 0 887512.8259 363405.01 523576.2091 0 0 275507.797 0 0 0 0 0 0 0 0 420940.0351 499226.8218 0 138363.6357 0 485099.944 0 535456.7399 508284.9115 841147.9441 492377.7347 0 454567.2268 0 0 773560.0344 0 0 0 369227.9832 393448.5095 0 390598.0787 0 260143.8952 0 302095.0116 405009.4708 345578.1125 259086.169 0 415308.7262 0 387144.86 0 0 1104788.381 298542.345 501141.7516 0 0 0 0 - - - - - 270.9145 153.7 4 270.9195_153.4 0 0 196361.1839 746324.197 441681.6108 0 409102.746 411684.0396 0 0 0 0 0 0 301992.5982 0 0 622425.3186 0 187578.7778 0 0 458983.114 0 0 1211926.837 0 0 0 0 0 0 0 0 0 0 192620.589 0 0 0 0 0 0 0 0 0 0 0 0 1095516.393 0 0 1014503.634 531337.8699 462759.9403 256896.9724 307150.7637 310689.0587 548456.337 792977.0335 344436.4134 0 240666.6112 1040589.729 612854.3375 640968.2745 456538.9372 188220.5886 0 855921.7696 317126.4814 0 243873.2121 242288.526 530643.981 0 0 289755.324 450420.4252 0 0 354595.1348 0 0 0 0 0 296752.5227 383357.6583 1302784.183 371545.1758 591045.056 794827.9271 0 0 0 828716.5714 608416.9561 0 0 457226.2039 282729.4316 0 0 497581.6272 482404.5001 0 661011.5921 0 0 565193.0372 739388.589 0 0 0 0 0 0 0 0 155995.792 247321.4124 0 0 0 0 0 0 0 866860.0564 0 0 0 717486.167 0 0 0 1532265.403 0 431219.1456 0 239315.3215 0 328489.773 0 680317.7535 0 323417.562 397762.7191 379047.9381 0 748120.7671 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309313.9493 320274.9115 0 0 0 0 0 0 0 1202304.261 441110.9468 0 0 0 184026.6371 0 0 0 0 536660.1396 0 0 0 0 - - - - - 270.9195 153.4 4 270.9441_49.4 0 0 2683825.489 4069910.248 12000581.59 11455694.56 0 0 527774.3888 1542069.248 3478839.592 883432.7474 514444.5654 0 0 1401501.403 0 0 0 0 0 0 0 0 7751875.389 7788085.649 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3738000.826 4875596.587 3187337.976 5106318.182 0 0 2431228.967 2006411.162 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1507204.251 1103077.768 0 0 4794168.205 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2104650.357 4121900.736 0 0 6054403.841 0 0 0 0 0 0 0 0 0 833234.3226 823138.8592 4677190.082 0 0 0 0 0 0 0 0 0 0 0 0 6504813.804 0 0 0 0 0 4800954.125 0 0 0 0 0 0 1061649.476 0 0 - - - - - 270.9441 49.4 4 270.9581_57.8 40794871.31 28254885.95 26790927.48 26718376.81 5759752.6 5466056.432 1054177.305 3585302.545 27054612.84 3337882.351 4998592.011 7302039.65 21026046.3 2408446.913 5780590.445 4732486.41 8284122.225 2991827.552 4889771.782 2093078.771 4452795.671 7441848.845 4216636.542 8165612.351 6523676.475 5671506.42 13168236.13 8734906.308 2128025.56 1369691.925 9362758.648 2428833.968 17139901.48 19778886.6 5190396.089 16876428.49 3693820.467 2233165.786 1956223.196 5019303.635 3363377.468 2553609.265 3227256.068 2883527.79 5748074.137 6159921.105 24817578.69 24578362.2 25726909.56 32932547 37782556.91 38028784.37 6805395.561 7540943.229 6234766.478 2328957.294 12969641.61 5683723.975 4163050.386 9336394.769 135524.912 1433146.554 12585967.69 3519555.666 0 2348578.082 14394657.9 3632642.544 13704783.84 2590165.727 11502823.82 588237.4843 5428205.677 4939553.344 4512664.238 18964856.94 11759277.49 7655815.319 2198315.786 7142588.915 10859082.08 3282032.202 1222164.063 6741408.318 7094420.438 11955289.1 7354761.921 12442362.3 2643479.831 746544.0284 3638551.94 5115973.886 7265085.236 7663939.197 26933483.67 26558259.44 21632991.93 16908431.12 23493405.19 22891069.18 3721980.27 3661748.404 8313033.761 11907393.42 24873791.58 6237601.04 5287738.438 1025433.519 1424592.413 33761087.24 9398049.423 1758927.971 1760172.822 2999840.399 12614610.61 3280034.543 3532216.351 563969.0726 8363805.036 3749442.79 3669560.915 3310427.439 4577051.102 784710.4102 12273370.38 11810791 0 16100013.42 36779530.4 33898025.38 6312806.276 10237747.76 18229851.96 8344341.344 9878385.96 519630.2872 3763672.264 2987101.914 1239775.475 893506.521 5604353.369 5175172.156 19863264.52 19736961.04 17243731.14 12726531.23 20357085.55 19010352.76 4634991.06 4598055.521 4442432.371 1944252.66 13763835.96 2000656.495 17469547.61 4123748.216 7469409.92 3870756.533 7258198.273 8134710.684 5226637.925 6557563.029 4846629.388 5167621.352 3657567.234 20941283.59 3564542.66 4634030.936 4394120.125 5961710.045 4834781.029 8870096.508 12038417.46 3861281.063 8899186.522 9440740.56 2409946.998 10834007.57 7392121.916 4136182.302 26205352.46 4143219.802 8932199.299 7204350.504 6443509.684 5883013.847 6423704.284 18294328.11 18311928.07 14557264.34 59557708.25 C19398 trans-14-Dichlorobutene;trans-14-Dichloro-2-butene 2M+Na Unique NA 270.9581 57.8 4 270.9644_258.5 413780.602 608723.1164 469419.0582 348044.5957 1434261.756 1638069.58 2746206.331 5511766.582 948145.0813 1407651.433 2158255.443 2628716.575 2823028.576 957218.265 3175200.644 356220.074 169484.5288 2037933.261 963303.5753 238173.0795 0 865813.5196 2669532.468 2192334.838 681327.0792 1317496.375 0 0 533808.6372 412852.7143 179713.4504 222639.7492 631413.2287 141554.2106 825334.8659 894945.3725 0 295818.4843 186526.4508 1194770.251 0 223230.0487 368232.4556 235213.9927 601021.221 606630.7675 0 0 102602.8163 0 0 0 1178385.002 0 0 0 1622665.286 0 0 0 466370.3713 0 2364757.246 0 0 0 1415152.656 693055.9995 1405265.213 1242673.17 657001.0216 1259552.401 431491.6848 0 748349.3868 1804322.592 0 0 868692.7832 850018.334 1014417.688 1046213.832 0 2006285.215 950838.5926 1086236.319 2186634.859 1766917.078 1153338.792 1605078.631 1027759.25 1190905.909 1039136.296 1908126.453 0 131986.4784 0 0 0 0 1478203.415 1160128.543 1934267.307 1438291.011 1498046.299 1497314.192 1520427.112 1091146.587 2163509.411 1093041.609 0 1080393.595 635506.2339 924643.7045 942078.167 876366.9075 1398606.564 744132.9916 722907.1646 2576062.472 866503.9415 0 1852647.91 2050858.706 712380.1482 1001356.397 982900.4197 539785.1808 782264.6838 1962896.14 1266486.296 1035553.342 1306493.848 993684.4666 1758670.568 1059891.286 1388774.653 943387.7669 1234433.474 1643708.571 482386.1148 746047.8356 0 0 0 0 0 0 584643.4794 762783.0363 2161919.177 1501023.618 867920.9688 0 1260499.151 1188987.33 1332313.898 1158241.505 1470455.949 1060939.941 1445496.771 1983991.297 0 211140.372 956846.1122 996347.0167 1264000.19 826878.1175 0 1570303.216 1325514.186 2403112.815 622285.8537 1879249.403 1228090.954 1045046.218 1415333.211 2445767.758 1176823.703 1712804.806 1838962.628 2322592.648 793177.5155 628430.6734 1114643.641 0 471955.9664 0 0 0 178699.275 - - - - - 270.9644 258.5 4 270.965_155.5 0 2299844.208 967648.1468 2237918.223 2381516.789 5572300.822 4787174.559 3268981.984 3948999.159 3551162.883 3207563.627 3088120.064 6411221.639 4846832.887 4524414.872 6029631.985 5420572.108 2204280.256 2164405.486 694958.9718 7153204.536 6091168.062 4397940.165 3205996.307 6979412.857 5169972.391 7271235.888 2669809.934 5298470.341 4537078.837 4284285.812 4690093.282 5050196.819 7030443.452 6526299.098 4676437.351 3823089.336 6036931.898 2725781.772 4986265.538 5379682.085 6131677.365 3869069.301 2292848.743 5656312.204 0 1761721.332 2567541.932 3821675.416 1550665.653 605921.2422 502815.4662 4742882.969 3805999.01 5270555.926 5764849.428 4483224.412 5219478.782 7352257.474 6325468.546 4922393.977 4977212.821 6705228.855 1742660.038 5343542.733 0 4856210.738 1306971.919 3784679.809 0 6368278.91 4904631.109 5007096.345 4898434.645 3468353.669 5023169.492 5844368.455 5137286.188 6079692.016 6852943.655 5071736.092 5512512.326 7228785.834 8248785.37 5531976.933 6023459.114 6835506.528 6815280.73 6886231.428 5413093.395 6433130.836 0 0 2527291.944 1498683.555 1105662.19 2123954.131 3095749.107 2483089.345 2840844.99 3971310.08 823956.6542 1400896.582 6520173.792 8464610.549 7392463.322 4722672.422 1647839.036 2819884.033 5409719.904 4988587.144 3959334.407 5791503.465 3644910.444 4395661.135 5470036.667 3045609.1 2794688.366 3267383.813 5291458.514 2315859.902 1469546.741 1072458.111 5952680.363 6799323.221 3454727.451 3031618.614 2061827.769 4066499.314 5791121.221 5655408.131 3748568.497 5671517.023 5588901.6 5875803.103 5464348.649 7119533.389 2882508.972 2965364.911 3576126.965 1519419.507 2540804.567 1869893.001 2752974.54 2454206.361 1626445.31 2026881.869 1200001.009 4124127.017 2108003.664 1528082.582 1208553.651 2793830.088 2493368.69 4850846.95 3518869.429 4461541.053 5074289.47 5369636.591 3790987.966 2454173.148 5765919.449 6172944.395 6126196.882 4514826.836 6898443.142 3648596.408 1465841.551 2492764.612 7227741.557 3501714.697 5071444.158 4633040.259 4190157.232 7561995.546 10216651.87 5376614.889 6139980.741 3842899.205 3249127.777 5720557.839 3746813.128 5873893.624 2986999.572 4237157.335 908901.4753 3101072.658 2165323.535 2106945.86 1664516.559 1935332.053 - - - - - 270.965 155.5 4 270.9743_71.6 0 0 0 167119.349 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361574.229 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400732.2429 492565.4656 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354516.3479 98614.08722 0 0 0 0 0 0 0 333789.9879 449435.8024 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236468.5518 232636.9937 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 552068.1431 0 0 0 0 0 0 0 0 0 0 0 0 0 214026.6487 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C16193;C16194 16-Naphthalenedisulfonic acid;26-Naphthalenedisulfonic acid M+H-H2O;M+H-H2O Multiple NA;NA 270.9743 71.6 4;4 270.9778_65.9 9998955.144 30345745.11 21975019.28 20232726.77 17144888.19 15536667.74 5244490.03 23681400.97 7410635.736 9849525.671 28761696.34 30420657.69 10326269.66 11245766.15 25506571.08 41396889.75 49367193.23 31146508.44 22362343.94 13934484.7 28976824.41 9846559.275 10397715.55 10677516.03 11083229.26 11588143.93 7881079.726 35093993.96 12638842.63 8768139.903 7651202.224 9267829.16 23858783.35 15111814.44 10254230.26 12879357.99 14098448.68 11977896.74 7380192.524 8005842.571 8714708.016 11657684.26 20893370.91 14931989.44 11726430.15 8250027.208 6360475.284 5722385.472 35368447.1 41715825.25 14513970 15372327.03 17408335.09 14197770.4 21452853.34 42119697.61 26776412.99 17676503.79 17974000.51 17983166.26 24477136.64 14016779.09 22796727.89 11050179.34 11423843.84 10033523.11 8710626.056 14529663.31 9755562.092 10605355.16 7886552.294 10838235.44 9091780.192 9331990.197 9313231.847 21695455.45 17838518.75 7881745.875 6543686.146 12594004.59 11531652.79 13096480.34 14949264.89 11292308.25 18607491.66 12793053.92 11328009.17 7299973.34 8055440.102 15143110.96 14511147.76 22699281.72 15627463.43 14934802.55 8441587.327 7590988.188 50799880.58 17692378.25 9717063.074 8936031.75 9408778.823 9257506.085 16075045.8 7741256.345 14017967.98 9739792.581 9537668.718 8869888.272 10629813.62 7052335.443 45517244.67 24308033.84 13606339.73 26338498.67 12727532.7 13597221.36 17686228.06 15425257.83 10735785.16 13840386.46 9348728.312 9285684.024 13314089.35 15263090.03 57648916.27 28523563.73 12536752.35 14311046.02 19318827.26 55464160.83 17301632.33 18837559.67 12673030.31 11372196.62 13830566.03 14180797.78 14597269.7 12974918.9 14677023.71 11236169.85 12563834.28 12187126.89 9482366.685 9086875.602 18166579.74 20180896.77 9715550.733 8794218.696 9057101.687 8780875.787 15591725 7276288.067 8613492.169 7514500.985 10022216.25 10485983.24 7878165.636 18805481.94 35935970.54 14536240.55 12374328.74 18789449.16 15176824.62 14862167.07 15989409.46 16962385.96 25619592.49 8942763.29 8779426.304 17331361.28 64276320.6 17828284.25 15945353.02 29361430.14 25538865.17 13768289.76 26738615.78 17654807.98 14076820.59 25774884.47 14567214.26 15998432.78 17775757.99 14832460.23 8830329.468 12372585.95 12333283.86 8023999.545 7861502.256 13718421.2 13674010.91 - - - - - 270.9778 65.9 4 270.9973_66.7 1737737.812 3165704.632 2607985.435 2881214.555 1711530.153 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13059818.75 0 0 0 0 0 3982670.896 0 0 0 0 0 0 0 0 0 0 6480780.212 0 0 3782177.231 0 0 0 0 10112936 13606341.16 2773000.12 3121291.232 4055916.485 6120110.517 2567243.872 2886868.482 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2575139.528 2442112.286 5590275.053 4712198.289 3392212.948 3374496.152 0 5973750.734 0 0 0 0 0 0 0 0 2170079.809 0 0 0 0 0 0 0 0 0 0 0 0 0 2112117.834 3364069.708 0 0 0 5112239.294 0 0 0 0 0 0 0 0 0 0 2628623.653 0 2947072.589 3080118.092 4738451.619 5144077.793 3584450.364 3546422.361 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12232059.91 3530893.619 3262116.405 5076713.698 3800885.197 - - - - - 270.9973 66.7 4 271.0367_77.7 140123.0465 54954.96267 0 0 188615.6877 0 0 32198.17921 186736.3493 0 0 0 1204334.293 45708.20972 24545.29558 0 66637.99074 71118.90453 0 0 0 0 0 125705.2242 0 0 0 335005.8891 0 0 0 0 90819.67297 205059.9331 70779.3322 39569.80779 0 26035.3085 0 34723.35758 0 0 0 113710.355 0 0 0 0 0 0 0 0 0 0 413732.8069 0 26122.72549 0 62281.73031 0 89198.31751 0 488613.5297 0 0 0 6550.347546 0 0 0 0 0 0 26263.98926 0 0 44882.55422 0 0 108764.2915 9160.336971 0 0 0 583877.8611 0 0 0 85664.27467 59431.59248 0 0 251488.7294 0 0 0 0 0 0 0 195303.3449 45058.43208 0 103527.8729 226749.2373 599760.3927 0 32072.9193 0 0 34692.18717 0 0 122979.0951 0 0 0 0 0 0 0 0 58621.16672 33818.4382 99108.1676 215129.2665 0 105945.7728 120526.397 0 0 126375.4685 70931.00009 45179.64867 0 102840.1543 0 0 0 160214.193 383551.8852 30318.98945 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181427.9411 243674.2861 0 0 0 0 0 0 0 0 0 0 0 136876.9825 0 0 0 8431.670147 288135.4876 214565.675 0 0 0 0 0 0 0 0 226784.7794 0 0 0 0 0 C06831;C11446;C18856;C20726 Dithranol;Anthralin;4-Dihydroxyethyl-89-epoxy-enediyne;Flurecol;Phenyl 5-phospho-alpha-D-ribofuranoside M+2Na-H;M+2Na-H;M+2Na-H;M+H-2H2O Multiple NA;NA;NA;NA 271.0367 77.7 4;4;4;4 271.0401_73 67948229.75 16254217.16 40414799.71 37123943.93 68445669.45 40103529.39 49784116.31 58594630.02 66248723.46 103732902.5 99579082.36 113683627.8 57982275.97 81702783.46 51814103.1 75183147.69 51997545.75 37975271.65 71266031.76 80889784.71 103709922.3 75312759.57 47115131.7 71008860.97 64628347.92 67344793.61 47309164.23 122738494.4 85879963.99 66819218.68 63378282.73 66472358.97 46322780.89 65644401.36 64968465.21 96396063.5 94078737.14 68948396.09 62932847.32 61434816.58 58540752.41 76550941.92 92948356 92892721.02 66034761.87 66060233.21 37615975.02 38778387.41 11073844.25 16341058.77 30992069.12 30654792.28 41781699.72 40379836.63 65895171.84 74367333.27 74787160.64 61373574.62 63751124.72 131405380.8 64390932.84 59034553.67 84099514.08 92510258.77 80746671.04 57125631.33 76736916.7 88706137.01 82034823.65 86607601.48 56005849.29 61363866.88 36592054.62 37345409.97 85918009.15 99143892.49 51705366.79 71011817.83 57514961.07 68939106.7 73499967.93 71318077.14 100112355.4 87987779.62 59332372.74 99229777.75 74355381.16 52123984.17 73257990.76 78112476.02 60597555.91 70181133.64 60700774.76 59964015.05 27500558.85 26822147.47 14359677.29 16558595.24 38477439.82 38451515.88 36915373.61 36591563.05 97646367.04 61753653.61 53829902.46 52618273.86 70381411.36 49038750.48 74745970.61 85816346.59 28349746.02 81341907.93 79741543.44 96082814.42 69706286.67 66882148.09 57629608.78 77695977.4 88365373.12 82560361.84 35209213.52 35195845.79 88299708.29 57713856.65 62739051.6 82775026.83 66964169.36 64604500.12 110286852.5 85945289.67 75933481.27 67936535.1 86219365.22 59396889.37 118171491.1 74564269.58 89296908.86 67426894.15 101379982.3 46469818.72 54163006.12 57665526.83 35416531.26 35088121.29 17121755.88 18100541.34 41909118.07 42310857.12 37125490.54 38406662.85 57873294.91 50947982.68 53647817.34 56071770.93 81012622.47 66101509.56 47979442.17 61112941.49 75548937.53 88135513.56 70869436.21 100222901.2 79449578.63 57521487.79 69922245.33 67977340.76 66621245.65 36521870.84 35068620.85 64707772.92 77954709.83 91411630.32 49857582.33 102575512.3 104845916 107532348.1 73015313.07 66339005.5 56927137.7 87376657 108596514.3 76543096.03 59824898.44 112267764.8 77758125.2 60227375.74 59046261.81 43051430.47 43042306.24 18436676.66 59686642.77 C12391;C18693;C19046;C19049;C20726 Kinobscurinone;49-Dihydroxy-2-methyl-11H-benzobfluorene-51011-trione;Terbufos;Chloranocryl;Cypromid;Phenyl 5-phospho-alpha-D-ribofuranoside M+H-2H2O;M+H-H2O;M+ACN+H;M+ACN+H;M+H-2H2O Multiple NA;NA;NA;NA;NA 271.0401 73 4;4;4;4;4 271.0433_118.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 666972.9224 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1991357.489 0 0 0 0 323218.842 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6700620.878 1333567.736 927170.2651 8323553.811 1340249.739 1080937.884 0 0 0 0 0 2840287.754 0 0 0 0 0 0 0 0 0 0 0 0 1356632.857 1356528.266 0 0 0 0 0 0 0 0 0 0 0 0 0 2339469.78 0 0 0 1010189.22 2630907.388 1554334.74 9275228.668 3854722.868 3297895.709 1872941.188 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3315991.661 0 0 0 3341822.7 0 0 0 0 2814885.067 0 0 0 0 0 0 0 0 0 0 0 0 2974788.264 0 0 10777729.95 0 C00647;C18693;C19915 Pyridoxamine phosphate;Pyridoxamine 5-phosphate;Pyridoxamine 5-phosphate;Terbufos;Pyrazinoic acid;2-Pyrazinecarboxylic acid M+Na;M+H-H2O;2M+Na Multiple InChIKey=ZMJGSOSNSPKHNH-UHFFFAOYSA-N;NA;InChIKey=NIPZZXUFJPQHNH-UHFFFAOYSA-N 271.0433 118.4 4;4;4 271.0566_120.2 0 0 1007039.113 1261686.209 0 0 697432.3614 0 0 0 0 1387790.627 0 0 0 0 0 0 0 785413.5576 0 1587192.296 599119.8771 0 0 0 0 0 0 0 0 1198557.571 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1610776.017 2137296.814 0 0 1274881.729 1305115.399 665322.8116 0 0 1075245.539 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 535067.5689 0 0 1486238.519 1614621.446 0 207233.7155 1272485.659 1394924.266 0 0 0 0 0 0 0 0 0 0 0 1239623.325 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1524469.39 1587028.626 365104.7685 477297.2654 1511207.319 1705139.02 446409.1165 0 0 0 0 0 0 0 0 0 0 0 0 2044078.291 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 663349.0239 1797495.579 1801428.174 633713.5957 0 C00200;C04798;C05641;C09780 Phenazine methosulfate;N-Methylphenazonium methosulfate;5-Methylphenazinium methyl sulphate;5-Amino-4-chloro-2-(23-dihydroxyphenyl)-3(2H)-pyridazinone;Chloridazon catechol;5-Amino-4-chloro-2-(23-dihydroxyphenyl)-3(2H)-pyridazinone;5-(3-Carboxy-3-oxopropenyl)-46-dihydroxypicolinate;5-(3-Carboxy-3-oxopropenyl)-46-dihydroxypyridine-2-carboxylate;Genipin M+H-2H2O;M+NH4;M+NH4;M+2Na-H Multiple NA;NA;NA;InChIKey=AZKVWQKMDGGDSV-UHFFFAOYNA-N 271.0566 120.2 4;4;4;4 271.0633_28.1 13776277.1 0 3606624.281 3900697.824 0 0 5316174.71 665433.58 6329310.436 0 0 1523379.56 0 11260659.21 0 0 1236491.483 0 0 6680610.309 0 0 0 3675809.569 0 0 6158331.112 0 0 0 0 7994572.237 6028344.696 19306894.68 0 0 3967362.739 17003198.96 10565659.6 4905731.227 21670351.68 4086791.499 1105127.416 14570771.89 0 0 3396236.643 1789768.817 0 1080110.395 4391771.588 3964764.626 0 0 0 1559318.828 3734407.672 0 4718819.385 0 12604218.28 16642665.64 0 7300515.668 9903814.63 19105167.72 32943709.56 3743328.13 6254847.451 0 4744434.555 10174424.17 0 0 9938092.499 4286749.35 0 6989029.034 0 0 4604954.171 3058617.01 5621070.522 4207598.634 0 4676685.984 3537729.258 2539843.063 2373442.121 0 9771426.908 0 0 0 6727559.739 4352839.432 1044328.721 0 3989190.502 4757794.643 0 0 13272972.24 4748755.51 0 10835183.09 3391507.762 5312546.053 4693192.114 28441723.57 0 4047336.508 3701348.637 0 5696391.817 2115768.893 0 10283391.54 2990215.942 10484054.29 0 0 3696702.6 3811015.304 0 0 16591450.32 0 6367802.798 0 1412052.455 6040850.327 0 13822257.79 6022202.002 0 0 20562549.27 0 10886279.97 0 0 3329700.602 2781072.7 18284.5148 0 5269084.117 6663330.24 0 0 0 20152430.48 6752996.665 2430402.419 0 3024730.835 5615537.152 0 0 0 14575517.99 9643425.962 2479564.082 0 0 0 0 0 0 0 0 9380131.737 4724829.221 0 3534378.806 0 0 4016428.465 10164572.12 0 0 0 7051329.613 0 7229446.992 0 0 9166648.786 2843488.984 0 20476963.95 C07486 Nordazepam;Desmethyldiazepam;7-Chloro-13-dihydro-5-phenyl-(2H)-14-benzodiazepin-2-one M+H Unique InChIKey=AKPLHCDWDRPJGD-UHFFFAOYSA-N 271.0633 28.1 3 271.0919_51.6 10704880.46 0 0 0 8954470.989 8076794.33 2351803.756 4393538.167 7989063.599 2362510.991 4617098.072 3232730.341 8299330.143 3758007.551 4813501.188 3117414.716 1606068.899 2008486.322 3726847.926 1322805.137 3252429.823 1285673.807 0 2860934.287 5909894.467 6073087.373 8917806.479 1719054.533 1268658.928 104364.5953 5049863.11 2469576.142 4554750.384 4578250.727 4725783.476 2752106.525 5413141.274 1412723.672 1536018.416 6086024.725 1642057.418 4347728.773 6943196.571 7406382.887 5617557.942 4340741.027 3376920.313 0 0 0 0 0 3997086.424 4067802.04 3258899.386 4648085.942 3615615.349 3318097.816 4225729.992 7886215.103 2832182.186 2859659.119 4738192.227 6190599.226 1654032.101 1805516.913 1384134.061 4416118.636 9498616.368 8435237.921 1166169.22 3246060.097 3362883.528 3708579.678 8553023.361 4853319.205 3454207.9 2799445.352 1612259.664 1806314.715 3675010.722 2006262.735 880001.2339 4752099.652 2833368.065 8878371.057 4356661.488 11574738.41 3672521.747 1775643.932 3149455.232 2111733.715 6064145.932 5524950.711 0 1698507.087 0 1032467.414 1162591.939 1812352.343 2739552.891 2722372.81 5468140.92 10380931.71 4250618.228 2336205.765 2588301.834 2656981.667 2277469.648 11584094.03 3537996.939 3102155.363 2662395.703 0 1796554.415 2170416.125 2129947.346 3446035.306 5003973.269 2487839.041 2721331.384 2923847.476 6170168.186 5284952.725 2593601.738 5291352.567 9110595.529 4233490.43 10176222.64 2482383.178 3520969.702 4278031.249 3993390.226 5676520.235 7334427.977 1693757.145 2244453.707 8181313.353 2768180.871 3181271.482 2944545.846 3533333.994 1608857.23 1272544.034 0 0 0 0 3474009.019 3635817.878 2879967.684 3152116.426 2766543.416 3993080.851 3804852.25 2305861.778 2996220.588 0 2319807.225 0 8792233.21 4457839.678 2725418.675 0 0 10870173.43 6082120.125 3256846.399 4853497.03 8327043.397 1673150.186 1669925.79 5928556.225 5377435.204 2497635.942 3472677.583 2043128.995 2739612.767 7658928.569 3637232.788 2464232.228 3060282.558 1811853.388 10425162.96 2030347.445 5513545.392 5892892.799 0 120699.8008 0 0 C19977 Clitidine;Chrytidine M+H Unique NA 271.0919 51.6 3 271.1152_16 154198.6266 244411.8498 0 0 270045.2915 264197.1019 261416.6092 291585.0004 290530.0299 265098.5192 318325.9238 225437.8427 0 324481.2198 233631.2788 295607.3913 3728620.669 2899307.123 321380.7608 263180.2518 1909177.091 278900.2466 260666.6019 264382.6518 278248.6786 252553.8463 0 226124.9285 271356.8475 4211060.026 1912400.637 245898.3923 2031609.399 2255828.375 8860863.548 4196055.592 9412001.067 2577753.452 3061341.473 222938.4306 2292739.637 7206819.019 251218.2546 256944.5813 249459.0518 259327.489 222278.9018 0 134358.5669 53214.31507 61168.30792 0 2349711.552 108876.6485 164145.3165 134669.8648 100740.4634 153509.8443 2894619.057 84955.67438 2565690.914 192986.5657 4640688.797 3710352.08 197753.9295 1565344.008 4099532.283 119314.5289 6512666.391 130980.9057 0 3455410.256 77607.25386 106916.3467 2561296.827 2407898.549 0 2536162.323 2388770.966 2261494.934 1908984.825 0 1129436.917 191463.5253 1390869.34 0 3478306.181 8741556.424 871612.7675 1756258.272 3082812.367 201895.3327 177233.8772 187571.9857 1382955.473 36463.47336 74632.74857 367376.2085 382834.6174 2425860.525 0 379232.5818 1342443.967 0 414279.1463 1228282.367 1815551.167 2922684.4 1455162.739 0 2976800.37 408784.6426 1683327.097 0 2702480.388 1397068.13 0 378584.0828 418198.8642 1160686.996 408052.3039 387083.8018 405152.2872 424834.1026 2193386.22 3440861.728 0 0 4581583.722 5581393.012 0 0 3529985.596 413366.2394 429221.6285 2443056.12 1041060.476 0 420980.3025 432042.7157 417825.8208 384352.078 404102.389 385700.6319 395070.2945 207552.9454 1570011.355 2893875.962 138768.5789 3391851.519 172636.1052 192570.6442 2245417.934 200797.8661 159093.4588 3544895.934 200269.8149 0 8030157.015 0 224488.1632 269787.3434 4336946.793 0 0 0 5422200.628 186453.9299 190604.3929 2250972.412 0 124471.1926 129302.9339 2994303.154 148416.0598 0 205246.2975 157245.2796 0 1504023.866 1821572.474 182764.1176 192986.927 10073635.88 1422217.631 196893.9725 155915.9386 3936552.576 134736.9153 86719.89585 50137.43966 C05926;C15418;C16453;C19559 Neopterin;S-(RS)-2-amino-6-(123-trihydroxypropyl)-1H-pteridin-4-one;S-(RS)-2-amino-6-(123-trihydroxypropyl)-1H-pteridine-4-one;S-(RS)-2-Amino-6-(123-trihydroxypropyl)-1H-pteridin-4-on;6-(D-erythro-123-Trihydroxypropyl)pterin;6-D-erythro-Neopterin;D-erythro-Neopterin;D-Neopterin;5-(alpha-Phenylethyl)semioxamazide;5-(alpha-Methylbenzyl)semioxamazide;4-(N-Nitrosomethylamino)-1-(3-pyridyl)-1-butanone;NNK;(1aalpha2beta3alpha11calpha)-1a2311c-Tetrahydro-611-dimethylbenzo67phenanthro34-boxirene-23-diol M+NH4;M+ACN+Na;M+ACN+Na;M+H-2H2O Multiple InChIKey=BMQYVXCPAOLZOK-UHFFFAOYSA-N;NA;InChIKey=FLAQQSHRLBFIEZ-UHFFFAOYSA-N;NA 271.1152 16 4;4;4;4 271.1518_93.9 1266514.474 702938.1171 880323.427 826473.9485 0 738004.2706 207260.4296 599483.9053 397227.9523 0 563029.1656 0 0 1165759.786 777485.1912 910183.4606 558169.9319 615669.451 389571.0185 802136.8736 307813.8572 493823.5744 591109.994 0 447969.2884 589053.8154 0 0 407798.314 1020648.731 1059293.228 606498.9805 625505.7288 1000843.936 738691.4981 0 1018314.687 0 0 392725.4224 1143521.284 545653.4669 1135364.846 0 435373.0931 560023.9585 856778.2999 790564.3795 955768.2106 381228.7641 639652.4849 942610.1976 472732.6375 670428.3603 430808.1467 830686.3067 467503.7469 1079294.971 712011.9025 477261.7565 905681.6572 1316929.963 1331744.963 922440.0442 690150.1275 877116.1471 320751.7711 1158833.893 0 280347.1917 527017.7935 976174.1301 493370.1927 578833.2123 848464.3065 955939.3239 487400.6472 588137.8917 1083365.055 0 562940.6025 250661.857 0 936353.7078 662643.7824 0 937550.5453 578015.5445 615536.9892 702903.8438 247155.9636 869732.7969 358084.0112 187794.802 620167.6512 392736.5828 640367.8491 511581.347 812399.9023 904989.8885 239897.2613 699716.9147 740250.1655 614433.6225 0 698892.3435 896035.6801 0 400104.8544 1348163.46 1061659.558 812736.2427 1220368.434 210599.0171 779894.7028 835082.5296 0 825586.6926 791791.9712 0 545763.039 536158.9415 899380.5251 681288.033 0 0 0 0 0 1386008.104 0 0 1416608.894 227554.4152 0 436261.6101 430529.4971 0 0 0 402316.4634 198907.3624 695562.4758 636858.8663 488358.8821 615493.7261 740666.643 654460.5958 611163.9607 628486.7587 679810.7999 889793.7229 313652.6577 481945.9213 626791.1292 334923.0931 720977.1986 928634.5753 0 812773.0147 0 964681.1376 0 384464.04 0 843563.3634 605224.8418 594518.803 712453.0261 1016823.952 0 1098039.747 440440.1929 804783.9912 1327316.059 558324.1449 0 685005.0239 383610.2811 1076532.562 0 1022355.467 695165.5536 1138362.746 1025570.098 429100.8406 372900.8456 902790.4918 273781.2485 381737.0045 793816.9166 C07417;C09912;C10567;C20603 Penciclovir;Arenaine;Alchornine;(3S)-3-Hydroxy-L-enduracididine M+NH4;M+ACN+Na;M+ACN+Na;M+2ACN+H Multiple InChIKey=JNTOCHDNEULJHD-UHFFFAOYSA-N;InChIKey=JICZMZVYTMAXGX-UHFFFAOYSA-N;NA;NA 271.1518 93.9 4;4;4;4 271.1654_31.6 1641343.986 2427943.594 1377000.627 1427104.865 572782.6101 989768.7311 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1476851.495 0 0 0 0 0 0 0 2219212.919 0 0 0 0 0 0 0 0 0 0 0 2053788.063 1470334.64 1362346.912 943773.5312 1836163.305 1209606.825 1093459.736 1225551.37 0 1514635.246 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1326607.127 0 0 0 0 0 0 0 0 0 1997078.486 1052436.606 978122.3362 1183247.823 1155042.279 995156.5656 1543183.067 1133096.735 1825972.586 0 0 0 0 0 0 0 2482598.741 0 0 0 0 556014.0922 0 0 0 0 0 0 0 0 0 2333372.781 3339585.192 0 0 0 0 0 331021.9183 0 0 0 0 0 0 756514.2459 0 0 2039081.083 3823912.524 895161.0798 1925826.92 993682.3722 1098270.03 1434755.34 946270.8531 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3126380.18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3538531.652 901574.3325 2308419.791 1080134.321 1350650.41 1749204.697 - - - - - 271.1654 31.6 4 271.221_35.6 0 0 0 0 1279998.473 964853.0355 6628314.692 3463848.603 6897944.67 2364207.743 3445528.199 7288108.934 33019104.63 12864314.25 7158998.932 12970252.04 13832594.42 896664.9504 7296047.755 1209206.206 9474198.926 1089373.793 0 3659897.419 779490.0494 1021703.071 7291877.386 5759598.863 7416953.308 0 6492927.886 3415257.982 0 5595058.707 0 0 1622775.618 850393.063 698086.5333 1889136.526 5708016.856 3784475.184 16633104.18 1737307.31 917514.5472 1361364.392 0 0 0 0 0 0 0 0 19344897.83 8421451.613 0 0 0 3001304.126 1563491.931 300901.987 698818.6741 1169626.202 132562.4699 1568088.781 9255985.927 0 9677904.721 3760798.354 1435609.187 3411932.781 4341418.396 4198206.766 5432683.576 19105120.32 14162045.26 1927456.349 8359716.253 5025623.355 11706051.14 452553.1677 1143542.838 12048459.73 8974741.055 13715490.67 3977812.075 17766741.76 2976390.437 9028428.625 1147520.526 1735535.2 0 0 0 0 0 0 0 0 0 0 2018643.602 5328386.579 18388841.1 5820454.041 4508754.326 6543187.725 1251872.28 8112029.494 5041503.837 650388.2372 4206531.963 2516800.506 3892282.805 2900691.513 0 8253731.343 4591152.543 4051327.44 0 0 2938830.469 5504722.683 10865502.98 3480743.147 2898836.717 13845445.59 12472497.09 6832090.737 15425742.62 15436898.54 27255429.8 8064580.49 15301931.66 3286797.268 1971644.91 7246331.897 4736493.332 2817498.649 0 0 0 0 0 0 0 0 0 0 4033725.167 1757849.949 1399260.335 885876.3171 10442974.83 5922132.469 0 0 7611632.164 12547410.26 7887117.631 15645827.14 0 0 0 7934948.412 5792410.23 0 0 7608414.27 10302057.84 6000191.285 615602.3136 923706.2871 3721109.807 24919576.45 2379701.169 16170603.07 3590862.996 3089295.915 4465262.33 4887421.187 2964555.659 2307169.27 7629309.896 0 0 0 0 0 0 - - - - - 271.221 35.6 4 271.2269_210.6 3814826.255 1748869.94 2373287.64 0 2102465.013 0 2907832.884 0 2721033.159 0 1757266.873 0 2619670.798 3414491.07 3389898.347 0 2880185.456 0 944366.0173 2131725.168 0 1592415.727 3467566.193 2330148.555 0 5335061.581 2587137.81 2039210.757 2788428.024 2023201.57 3929334.255 6384395.89 5103940.835 3098733.856 0 0 2701542.122 0 3776132.466 0 0 2779929.226 0 0 1301235.199 0 3609525.543 6026382.856 3847222.572 4944396.098 1413919.036 4690121.578 2708589.594 845480.8606 2724975.63 1119047.11 6029563.613 3149015.531 4447791.681 415236.173 2352611.583 2726780.928 4384920.267 3231152.822 5568239.093 2158607.3 4732030.264 3569039.839 6047467.899 2813030.24 4325294.281 3162348.017 3640759.003 1772634.341 3271796.206 4176082.577 5332941.865 5214098.244 1175194.704 5140651.204 2374113.609 2617352.024 3421704.846 1456075.5 3431064.082 1201970.079 4645223.907 2424587.469 2634821.407 1153709.728 1923130.633 3940947.18 717259.6953 480982.8157 3080398.83 3458685.227 3958255.011 2783287.804 2907263.258 2696947.461 130917.4788 789058.4388 3474895.16 4375575.448 3985624.942 1619219.397 3768002.083 2054975.845 3045440.958 3533496.572 4089566.286 4667644.773 2240065.004 2949595.635 2464596.664 1865608.193 3605022.231 1655654.345 4050079.065 1564615.056 409659.0854 1620554.388 4581892.66 3813175.245 4730602.348 4456099.897 4171738.585 2253193.339 1650178.882 3049095.582 2908213.773 5587281.563 5076455.956 3218843.86 1466978.649 2702586.835 3666959.692 1625271.491 1750801.324 1368218.57 1697813.901 1506441.661 3923305.19 3481988.886 2618753.236 3473584.86 7049755.206 3863851.633 3589388.673 2241922.33 1507887.603 4596129.505 4266025.496 2730062.099 2188267.888 1972026.957 2121606.997 4158724.452 4258399.783 4537006.504 2141108.044 1053254.319 2289072.373 1943532.273 2254624.535 2518509.904 3080483.832 2835857.211 1649430.258 965288.8697 2688468.046 1298079.325 2900391.528 2455161.984 2300286.288 1598370.126 2020323.405 4184264.516 1505047.858 1955693.424 3772592.424 2102688.954 1661538.872 1675389.834 2005967.852 3894545.424 2087602.979 5206468.492 4121478.82 3690981.998 3747693.783 C19614 16-Oxo-palmitate M+H Unique NA 271.2269 210.6 3 271.2632_264 920259.1278 1042587.239 1063837.059 1258100.714 689706.6866 723183.917 666597.3543 751856.9298 717786.5297 790744.691 678092.1606 720466.9368 733790.3973 205463.3276 1133023.335 625864.9382 563341.2494 563408.3953 871429.7736 803376.9773 623825.1315 878698.1028 931709.6464 417087.1973 429441.4711 710913.9327 1240625.065 819414.2751 785011.5742 698238.2158 305246.1322 678425.0328 627448.1527 795211.179 820339.4598 642125.6746 628403.9103 569386.3804 339690.2636 717451.0859 723118.1997 388944.4942 574572.6152 600902.3791 643802.6077 704361.0645 816835.5868 810254.4317 612256.0361 685330.2996 867212.4095 742575.5463 650846.95 549469.3458 1354274.084 778344.7284 740674.0504 602699.4631 1029312.149 981691.1347 314433.9217 879562.5326 701467.0009 896878.2233 798481.3843 995578.2487 720217.1752 397237.2555 850282.9021 733638.8252 1177409.879 895014.8192 647810.1309 581860.7403 638432.1018 1105863.773 969094.1888 426836.1762 720490.3217 700711.977 441950.2815 503788.5389 463180.1427 499634.3587 670419.3509 581259.6322 585567.1088 1194432.603 484442.2116 497903.502 753825.9606 617046.4666 624085.0983 554005.3736 685643.7058 765922.1379 327666.0415 687420.2528 938109.8724 705443.6633 640175.1922 685580.7212 989273.208 684759.4758 797441.3282 770949.8921 1151182.525 475966.8239 1071307.228 855464.0081 741438.8613 554192.7229 834541.3357 443145.7269 706751.3304 656844.0386 402171.4332 806019.144 627212.6748 843344.1851 548891.5273 369678.2526 861378.502 499050.4006 838595.2126 492877.427 1085176.06 1066403.386 525296.4446 795236.7987 755441.841 817108.3203 571033.5255 484476.4753 717235.5698 1131542.436 907306.8069 638150.9804 576910.2109 546896.399 457754.3706 450151.2157 349320.1638 563874.2576 573270.4105 448731.9723 839957.437 598989.6542 531508.9007 234649.5839 406932.2134 797763.5649 658319.6032 766080.0859 420673.9955 734020.3114 934096.1958 1028145.441 363973.8719 972181.3633 652603.4767 891601.1176 540367.7514 882347.7294 628848.9278 963812.9268 1040453.737 694948.8003 343861.7947 884885.0719 457425.3718 735139.016 671911.2066 1060567.511 411830.4172 582634.1675 508216.3424 1036020.494 1018525.091 1155890.731 875404.2944 766206.0833 587774.6088 538202.462 503820.4315 757520.7442 791316.9077 562527.6053 533889.7009 633655.9213 827516.7801 C16995 Methyl palmitate M+H Unique NA 271.2632 264 3 271.2633_11.3 254048.7248 279663.4554 205953.7149 165651.1738 207963.1663 314192.1336 158315.5778 265202.2502 233363.8258 231033.2678 267754.6253 192441.3235 304879.6194 271321.7254 180956.1288 179709.7281 212264.3048 211628.8518 246490.3259 245266.7408 292541.5204 317047.3065 161792.5427 267834.6203 197794.5087 129348.6633 291794.5251 134564.6739 170892.2533 188408.9005 75897.65146 254330.9607 310404.9064 225118.9911 243266.5846 275095.573 283682.3581 285932.3577 265683.7693 249142.5539 232457.6855 238814.188 181220.0559 207595.5837 179621.4238 181096.12 178424.7383 243028.5714 145924.8061 146264.8828 260065.4471 309613.0946 214412.2027 136293.2148 320013.4676 266427.1797 262201.3225 243360.5265 264239.5829 328214.9524 306749.113 242270.3704 308023.2078 321384.8132 238679.011 300419.7973 111087.408 222716.0376 214421.3086 222533.5557 291246.8971 202143.6672 164652.206 175424.6452 231755.6277 303609.4053 301222.936 197219.9353 226280.0794 211449.149 138691.7038 179781.445 220886.8482 240311.8776 220475.8088 239098.9742 264691.9631 192935.8005 212698.4759 134059.3601 236952.9002 275570.2126 120696.2978 144849.6468 252087.967 200222.6906 115720.116 233294.3344 218175.9121 167664.1828 142688.5448 171177.4729 198530.5827 281875.9364 246760.492 218818.1969 224677.3174 290044.5179 230617.9056 201972.9524 99528.17506 199336.8937 85194.6058 77886.8895 143726.1656 208284.8728 172117.6236 365884.669 300762.5988 289171.287 155528.0565 151118.259 342328.5312 227369.7488 292143.0359 316690.2416 260387.7662 168280.6452 169752.5173 102803.6089 216514.9187 190362.3649 265193.6271 275650.5753 236080.2353 221477.8957 266632.7668 331359.8647 337936.5548 255131.6514 248168.7176 128249.5041 92875.1091 143206.0822 116924.4168 139810.5029 101503.5367 175717.0644 162206.3652 185683.1952 227063.3776 284313.8133 230995.5022 310201.8715 128921.5692 290731.8842 88060.57255 97349.35282 139756.0355 311703.2155 210666.9556 379713.0502 352104.0328 236209.0065 340964.0605 223542.9005 277709.2963 163721.326 214684.9711 219235.4399 118607.3361 195879.0666 128620.6021 279671.1689 295180.7505 303893.0845 231465.1086 320814.9768 268891.5191 274796.3399 264349.0807 267909.0117 157628.6627 92588.34667 79117.10139 105270.8626 315466.7008 158791.6805 236265.9179 124474.7979 169190.4079 C16995 Methyl palmitate M+H Unique NA 271.2633 11.3 3 271.6584_117.5 0 0 554300.1912 17756.52531 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3856968.111 0 0 0 0 0 0 0 1028225.086 1218236.453 1761346.748 512705.6173 422486.4311 356238.3492 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1169865.002 1053719.258 808908.4161 534358.0993 715971.047 826272.4455 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 870946.2958 898209.7111 777349.9645 1134108.898 1133058.141 1254976.844 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9257078.572 0 0 0 0 0 0 0 0 0 0 0 0 0 1580788.024 1559851.778 1269896.02 1177184.98 C08658 Anopterine M+2H Unique NA 271.6584 117.5 4 271.9165_283.7 14014532.55 7769118.318 3626524.87 791389.7925 1235984.624 1682782.172 3673273.981 2901974.513 2801085.393 1235296.763 912360.1002 1117775.462 1625625.111 1633253.341 4336655.227 1964773.477 3445079.938 1222762.88 2280587.099 1953443.529 1358737.881 890321.5731 3216754.569 2923376.526 1849178.991 1859266.436 2998557.818 367808.2037 1515829.055 2350714.848 2924518.466 1722881.606 2342108.659 507895.9363 447031.0037 0 1276734.059 1735807.335 1341721.425 0 555642.7657 3542428.242 1276259.158 1977816.571 1680084.087 506354.5787 138175.4969 2641523.882 0 349460.3786 330266.5478 417541.0284 1620340.393 727362.6411 927344.5919 1218342.954 1227783.258 3090056.724 843593.0461 714412.0661 918730.3664 5690612.407 3758315.258 6541170.433 379669.5724 3093109.264 2058972.777 3343878.608 906012.568 7528419 722987.5576 2793892.582 768446.4148 633495.9261 686303.0763 690149.8499 3657785.172 163463.6484 0 2710858.361 4027250.864 8921205.817 2165241.087 433293.8617 2282653.997 4458147.243 2306558.482 164700.1579 499627.0107 2298907.58 825578.9274 1687444.87 2845778.123 1934636.903 256437.6185 266528.579 4807237.344 0 1434666.57 1568258.016 428596.0214 543190.1796 4547034.296 836014.5537 575911.6876 6738909.361 10537769.2 5169272.778 4107555.148 580711.637 5352445.393 7100227.123 5105388.663 651970.2769 0 0 1551850.709 0 4618321.738 0 0 255847.8576 1276201.928 1561086.671 1541061.205 2820751.641 0 4468035.632 2048760.008 599901.8337 0 1219426.418 0 865463.3081 4526928.899 0 0 4724916.651 499802.4151 4411118.789 1387179.49 1351204.877 917993.4824 214001.8017 171851.8696 802012.6085 274075.4013 297793.0574 537262.8626 1111437.453 7071385.058 480366.9711 0 4580814.405 5056952.755 0 2881153.631 5104736.116 3170594.053 1616649.421 980155.7852 1080080.149 0 2428251.91 474272.4587 1210188.627 0 861591.9635 796993.7306 7184051.445 2657290.366 0 1045357.622 447732.738 0 1272631.092 2155534.71 0 3700150.334 591447.1769 1534027.704 763410.0941 3407547.953 0 3857006.856 0 0 463491.0925 160287.273 6739839.422 293263.9222 - - - - - 271.9165 283.7 4 271.9167_11.8 1237595.531 366862.2019 362019.8867 267928.4369 215631.47 165118.0152 131858.3168 139459.6565 153157.9475 135430.2681 140034.2006 113123.8587 100234.5152 132035.3037 144554.0928 122877.4649 104371.5359 100603.08 150269.6885 141658.3488 32996.74879 145431.7316 130019.8515 113274.6955 116873.5549 120290.311 119734.811 107656.7836 125486.4105 127718.6432 134573.3788 99673.42516 105621.8136 96252.12117 111871.6861 0 142699.9943 245870.264 162004.8275 141326.2616 118245.6768 127372.0597 121731.0296 152719.4597 73760.76626 122681.3392 97018.43263 88155.44564 86620.5488 5501.228816 131094.2564 125352.6947 172758.0163 178567.0483 140575.4853 180134.4996 205262.2657 233177.4347 223795.2172 187802.2573 264361.3498 224066.7442 274187.3357 322035.3286 0 198453.795 194837.8234 150196.5917 112137.8325 181733.7662 191958.5402 229998.3747 251663.7603 203244.7379 193738.5505 163812.4361 242954.3263 0 0 1029633.574 162485.5194 43135.96703 211280.8398 0 217275.8267 205755.1284 0 0 127938.7836 163405.1457 131785.416 50224.46715 129243.4845 197605.2046 0 0 84630.22832 0 119005.5596 0 195290.0232 0 0 174312.9157 264334.366 0 239034.1599 458437.0092 0 158900.0412 429256.0943 300499.3352 229185.0093 168940.0964 0 0 176712.2048 0 260905.7192 0 389005.7665 101977.8866 256797.9611 346404.0029 200702.0416 287249.028 0 234386.7781 799872.1937 331159.1245 0 158414.3798 342449.4776 291202.5352 229505.22 0 179470.3946 254370.6726 0 213312.4365 349114.3393 262221.6883 0 157455.2751 0 250016.7017 0 0 0 205590.835 125153.4672 409215.9767 187930.9139 277210.5057 268844.1037 0 168739.4235 54846.2588 188808.9773 122391.737 286722.0418 192261.2763 0 205559.2225 195025.7317 236516.5447 0 158405.4182 315407.082 73024.51527 0 0 327690.1591 295917.9984 0 418942.2596 574844.5726 148334.6685 0 362685.1559 0 281343.0177 219478.5171 0 170909.2376 280067.0733 106268.8357 215213.0148 274867.9131 0 358379.8655 - - - - - 271.9167 11.8 4 271.9522_70 823978.2403 3785745.945 2231673.927 2347300.296 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2586816.001 2403986.788 4094264.818 4179524.02 2181166.83 2327149.534 0 0 0 0 0 0 0 0 0 0 3007540.984 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2117141.798 2133993.012 4037569.864 4324701.615 2139164.604 1991794.611 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1815977.3 1616106.343 4292251.3 4112871.645 2430072.685 2409067.693 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1983585.589 2115550.781 4530256.566 401561.0873 - - - - - 271.9522 70 4 271.9645_70.4 15351528.78 22854341.84 19050242.97 20206043.66 4463660.832 4197183.98 0 168997.7042 1299629.479 145051.0584 385542.3424 970097.9519 1265909.865 249670.3844 248719.183 579700.1423 883547.3824 0 1391397.906 0 0 0 661302.6888 552957.4849 3687056.394 4149781.026 0 1010108.346 254019.7906 0 0 0 1328177.36 825142.6558 495215.2572 538185.9305 0 1244411.703 0 66695.27439 0 362453.4181 1111806.116 337196.4501 4331795.315 4239442.085 20114202.35 20053222.36 28294424.2 26607320.82 18996393.23 12479413.43 1556286.105 1560453.761 530907.514 684603.1687 696331.3171 476300.0777 599631.412 480645.1537 484578.3925 525283.8568 2954288.5 589120.3478 634331.1661 0 421146.0249 503917.6021 0 539927.4359 483270.2414 0 1692491.961 1506049.672 425101.9769 507185.9444 528099.0067 0 0 390581.1427 800776.8484 0 476906.9056 1011915.231 362519.2112 466516.2641 474903.4308 558471.2553 391954.2193 0 550522.0675 838530.0266 3911270.606 2663464.106 17656210.9 17322949.27 25294898.29 24669942.74 21798231.95 20064457.6 1104989.701 986721.569 647796.8973 308385.1829 1592017.755 90610.49713 65370.40799 3496239.741 0 1097840.562 588769.7189 222681.4279 462958.641 1446694.334 0 0 0 957752.7395 303886.5865 579623.3499 995889.0269 962285.3001 573656.5218 683382.3151 2663611.601 1710002.851 0 593272.533 4308896.912 1707967.217 347831.8682 675963.4604 0 0 987815.0842 292977.6291 84589.50383 305169.2359 521559.1575 228930.1814 3564637.053 3634018.662 18314607.28 18660515.93 24514513.52 19998191.79 18804692.53 18360503.57 754731.2095 620096.5458 1423827.129 364884.7972 2473414.938 41028.24441 620827.1175 284061.1267 0 421152.0587 224606.3282 350502.1909 463281.9224 702558.077 0 928980.2141 0 946073.0112 16041.36977 636389.0602 692592.1876 264265.2843 1089615.351 1247341.097 262057.5358 603610.9318 2263927.702 601600.1171 970588.2907 186570.9422 1634434.098 320992.9871 978670.588 501016.8539 909785.9779 250391.3942 83527.05374 2862895.715 2768822.766 17489129.59 17457877.43 20887436.21 27700110.52 C03822 26-Dichlorophenolindophenol sodium salt;26-Dichloroindophenol sodium salt M+H-H2O Unique NA 271.9645 70.4 2 271.9803_71 0 541084.5915 0 0 3903480.871 82557.19711 0 678162.9327 0 0 855407.2664 981065.6592 782399.7379 0 1048287.2 479635.3805 1809621.193 383623.7543 0 503126.5756 487153.8927 1474940.266 1052468.763 1965923.203 967407.4558 557806.8177 0 673469.8177 1299559.945 0 0 0 306548.683 533017.6847 1451109.236 0 2122490.94 1232628.269 0 0 0 508917.4328 795882.095 680828.2578 2802861.765 767477.1567 0 0 296690.283 918995.891 119937.8363 652314.0654 1041993.926 257609.9534 0 725031.4604 406016.8129 0 674571.0913 752455.1597 880015.5962 0 0 0 0 0 238081.2732 881424.2929 0 0 0 0 1152794.058 1143921.148 0 1060454.306 364544.5438 0 0 0 0 0 359579.9298 0 1337746.97 0 0 0 0 0 882529.3559 1772883.916 1606161.549 2026135.604 38179.78394 0 0 0 0 0 1052809.443 94274.39912 454774.899 360374.4269 1236073.18 0 0 0 0 0 1090429.151 598391.9106 525653.7686 829571.8591 314111.7858 0 503758.7999 1336454.301 1976163.2 1036311.691 389106.1144 1408631.866 816883.0542 835579.6498 4457441.97 662783.8355 0 0 0 1385290.456 780116.1507 1005171.581 671556.3527 879435.9095 0 323944.0332 715757.285 633656.2542 485501.3607 544946.8578 243036.8059 1534024.089 0 0 939146.9003 1186579.888 32817.74522 449875.1559 426247.5353 850860.041 2323970.916 0 1655448.182 395670.5586 1359707.815 661421.6201 0 176987.6438 699785.7175 678693.2615 104764.2162 545240.0441 1174422.081 2941492.003 50782.37283 1765220.527 812044.73 1510046.123 190506.6995 1363826.269 1024065.706 832111.1385 767456.8319 1015834.028 1279369.435 423409.5012 1043264.871 997651.8762 1359996.42 1317802.95 389126.7717 562804.0948 324360.7316 208007.9891 153211.9167 1916616.263 936694.2886 80402.71955 85283.81492 953038.3031 160672.6325 - - - - - 271.9803 71 4 271.9811_15 0 0 0 0 0 0 54759.31892 0 0 99907.51157 0 190243.6246 131079.4854 0 0 288766.8303 187121.0243 458586.4973 392510.261 287777.3447 203275.9124 0 331482.0962 0 229387.1018 288687.3748 0 171128.2253 423833.2002 0 172803.1468 223074.6288 204483.6357 324738.9745 242539.6322 311421.1767 0 328097.2927 458668.0716 405173.8753 243935.9299 272662.7937 422449.0857 522873.3962 554622.7465 443221.9263 395084.6185 325751.767 523514.8668 713933.706 819119.134 602247.8432 682308.475 664888.9681 480717.1008 549584.7728 776332.3523 533610.0861 491500.4855 598650.869 593238.4466 668395.484 427522.5878 0 0 0 0 0 60652.56995 123027.9735 0 0 0 26823.67392 0 0 0 0 42872.48614 0 0 0 0 0 0 0 0 92601.94327 0 222430.3513 54206.15884 149635.9091 115036.8611 76975.26983 21948.3478 0 0 0 210769.8559 203521.7803 204609.118 190898.3776 190357.5415 192224.1887 189744.2743 206091.0351 188756.562 182622.8441 0 0 187089.1655 211818.4069 192201.0038 190705.1409 212122.2513 0 201202.1555 204698.0226 198661.2281 202541.8253 214219.7018 218463.5003 1810707.093 195222.0159 211248.8947 244187.5141 249332.8224 229447.6597 218936.002 222975.5815 260328.0512 232134.3209 227583.9759 235034.0044 199438.1843 225461.5973 221982.8138 216581.2512 207229.8852 206563.101 225821.7479 222739.3742 206420.6793 212789.5585 243654.6096 278201.3181 243709.1677 62400.64735 191240.0139 248115.3682 49668.34883 171535.8978 51381.46191 15010.41333 0 0 0 0 0 296786.9372 0 104260.2892 204100.5196 0 168560.6072 151871.5701 126477.708 276001.1651 194828.3411 390154.179 322412.1616 475190.9019 417960.399 378922.0518 439496.2567 332677.5773 387259.9389 440778.3284 417770.2987 365410.1947 571909.214 303129.5081 283248.5545 340851.8897 362486.4817 443551.7296 450992.1665 218518.6688 155704.5224 398758.796 586666.3017 - - - - - 271.9811 15 4 272.008_242.3 717107.0519 2180209.842 16260120.51 12575971.8 6720035.713 1508559.152 719038.4853 1381883.839 3096126.417 5020014.997 6689510.644 4180190.309 4001243.697 3085822.414 1353551.552 2109830.494 2567054.33 887399.6915 5342166.539 2088927.837 4925511.969 0 784431.1711 1699925.505 9990723.015 0 1916825.635 0 2068800.784 1136559.315 0 0 0 2560482.702 1299970.338 0 4076480.305 0 905388.4107 601693.4725 1154406.38 0 0 386769.8761 0 0 21948655.13 10033037.41 2133287.827 2269371.512 17636698.35 21136782.8 2285076.896 3664275.394 1446097.233 1427307.095 4023128.871 1603196.04 6288102.226 2480143.496 2210858.218 2659002.418 0 1097538.99 5400916.925 0 2406422.969 2732489.548 1240939.218 1744996.503 1400190.37 1513795.273 2984952.742 2874898.501 0 2248130.847 2012736.446 2163264.62 2514314.806 1051984.146 865313.9457 1542583.646 945385.0188 1520493.993 1965022.156 3233163.602 2932037.441 857113.6715 1973598.411 2530888.11 1666465.44 1751531.637 4805884.548 2157727.564 0 1567087.145 1507403.017 751919.2975 0 2169691.164 3762126.587 0 4437075.304 2442111.087 5632564.759 1068714.383 732804.9688 432498.6963 9677841.129 0 1305101.593 1640817.059 6578091.691 4547460.218 1318304.505 0 436932.7931 8374100.191 3708041.185 1437785.755 2060043.04 1296381.933 499821.7394 932800.9543 1862330.623 2361700.005 1444612.95 4977413.732 1928489.976 8320308.65 6177161.502 4342635.827 5359858.99 3172859.218 2855564.034 5633388.105 0 0 3430954.748 6783635.24 1395104.835 4605853.089 0 3636352.435 0 0 447924.7602 0 1618604.665 0 1465362.877 0 152413.7098 0 4204538.262 2627833.049 3441496.267 3940501.858 3589512.124 4422805.079 2437772.715 4696914.316 4390021.492 3784380.402 1676717.978 1351446.465 1778932.572 1612998.977 0 4123060.271 4280360.32 3136569.22 2567518.021 3502083.642 2424054.873 13005253.99 5190541.783 8845962.721 9299638.559 4039087.1 1905405.709 10355692.42 1256889.993 1622755.408 0 2930384.342 9508433.672 0 0 331869.9879 0 C07752 Alendronic acid;Alendronate;(4-Amino-1-hydroxybutylidene)bisphosphonic acid M+Na Unique InChIKey=OGSPWJRAVKPPFI-UHFFFAOYSA-N 272.008 242.3 4 272.0149_85.7 784621.6281 459120.7562 0 0 278333.9975 304687.0261 0 0 1539155.341 0 0 160511.8767 0 0 0 0 0 0 0 0 332647.2572 0 0 0 0 285499.696 962561.0417 250648.923 0 0 0 0 0 505314.4042 0 396748.2311 0 0 0 69495.93474 0 0 0 403302.1628 366001.5547 289074.5176 261843.7006 233516.1326 0 382517.391 198630.9133 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1772488.345 0 0 0 0 0 0 568660.0115 760854.5826 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122375.3196 0 0 188794.334 228122.3582 0 258371.3666 272972.8001 0 0 0 450022.5897 0 0 0 0 0 1072018.49 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 622753.778 0 491313.2843 0 0 246737.1387 0 0 0 329476.4094 0 0 0 0 0 141754.4045 162340.8556 217329.991 229749.5428 217745.3577 213222.2217 222435.2375 197907.9964 0 0 0 0 101652.4085 0 0 0 0 0 0 0 0 0 0 0 0 1163109.27 0 0 0 0 0 0 0 706885.3844 0 0 0 0 0 0 0 0 0 628883.4241 0 122223.6904 253694.903 214909.4613 245639.5143 223438.861 0 C19005 Mecarphon M+H Unique NA 272.0149 85.7 3 272.0435_72.6 4701412.738 0 2326532.418 2444623.755 2857028.839 4558002.946 3742082.783 4486030.968 4803055.851 8382134.108 7803318.733 7125068.752 4418669.84 6582866.967 3715884.267 4948100.161 3698388.047 2755277.667 4766525.812 6575301.508 7678412.496 5640024.782 3406027.144 5301522.518 4578146.031 4862075.619 3774959.178 9102210.367 6368926.992 3470945.268 4805084.447 5201475.768 3045236.506 2497769.396 4589707.411 6159619.312 8358437.916 4429867.777 5012814.98 4923007.848 3966722.458 2553528.762 4989860.435 6579607.678 4078117.814 4204896.687 2512613.179 2471877.508 0 841003.6357 2027193.883 2054187.051 3167285.443 3140669.183 4835730.42 5316578.505 5309990.886 5163208.029 4241241.415 9793107.279 5220893.611 5307874.349 4489868.446 5662517.812 5803790.841 3907397.302 5550943.875 4998941.029 7483051.63 6608416.16 3703293.757 3850681.017 2751197.086 3004846.669 3871350.477 7026150.672 3239148.596 5909771.234 3049465.883 3674868.416 5195933.641 5166919.289 7532895.364 5189386.942 4834645.123 5486486.35 5785537.492 3728959.49 4825247.218 6024413.361 4170626.487 5383074.107 3698211.515 3374196.648 1717752.639 1654904.478 0 0 2270025.944 2430431.247 3069021.066 3094694.579 3389916.509 3851910.495 3385103.537 3221709.08 5753020.822 3718807.577 5508207.655 5427931.9 1534346.017 6284142.247 6540578.097 7627963.416 4125992.824 5317514.424 3963809.191 7196069.272 6024282.227 6769971.85 3040342.154 2504102.705 6675554.291 4003986.238 4622572.19 6719125.905 5233180.566 4099168.415 4545213.748 5382431.775 6950164.775 2499808.503 6176421.869 4053265.404 6111764.805 5523278.335 6605462.958 5048376.112 7480943.242 3335253.616 3303345.479 2193276.524 1690361.451 1782619.454 1371371.052 0 2937588.75 2712617.381 2526127.003 2938386.013 4755838.794 2885272.316 3805145.702 4323554.444 5874706.194 4575020.217 3792863.507 4594183.925 4312618.746 5965547.698 4002070.12 7766298.177 3770728.689 4473565.209 3946031.841 4894901.617 4399003.761 2905607.257 2858115.684 5571599.86 4030374.896 6543765.541 3885313.881 7868375.884 8020165.886 7911660.047 4208772.997 4276381.916 5656236.073 5360787.525 8703118.396 3519673.267 3559738.291 5485937.595 5428418.134 4429760.848 4188568.194 2679849.469 2573017.218 0 4304971.104 C00239;C19240 dCMP;Deoxycytidylic acid;Deoxycytidine monophosphate;Deoxycytidylate;2-Deoxycytidine 5-monophosphate;Nifurthiazole;2-(2-Formylhydrazino)-4-(5-nitro-2-furyl)thiazole M+H-2H2O;M+NH4 Multiple InChIKey=NCMVOABPESMRCP-SHYZEUOFSA-N;NA 272.0435 72.6 4;4 272.0655_146 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1056726.536 0 0 0 0 0 0 0 0 0 0 434627.5468 779810.4831 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1066978.828 1692286.01 3700870.955 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2455426.362 0 2168166.282 2441335.774 0 0 616220.1397 562305.8223 0 0 830029.7317 697017.8223 0 556293.8758 0 0 0 21421863.12 0 0 0 792619.2262 0 0 0 823790.1198 841843.5969 502405.1023 0 0 0 766310.8023 713960.037 799507.3701 284619.1718 1713793.575 1881157.611 0 745134.6811 848814.9613 1156942.882 0 1081788.482 0 421043.0205 351152.9005 691524.6608 554993.5681 575508.7908 0 810620.399 564414.413 0 0 1876682.75 0 0 0 322320.1625 0 0 0 0 0 3928502.837 11864860.75 632769.4328 1239832.616 1396138.57 188083.0565 0 0 0 0 0 0 0 0 0 815894.3043 332901.8964 956971.2009 6267573.14 1276774.225 0 797629.8205 2005268.826 0 359230.2846 0 0 4682624.281 2801911.65 1100832.183 0 0 1240218.742 0 413174.7003 C05904;C08652 Pelargonidin;357-Trihydroxy-2-(4-hydroxyphenyl)benzopyrylium chloride;3457-Tetrahydroxyflavylium chloride;Pelargonidin chloride;Pelargonidol chloride;Luteolinidin M+H;M+H Multiple InChIKey=YPVZJXMTXCOTJN-UHFFFAOYSA-N;InChIKey=GDNIGMNXEKGFIP-UHFFFAOYSA-O 272.0655 146 3;3 272.0865_42.6 0 2186091.753 0 0 0 0 4883852.404 3442142.993 0 1490815.545 1949881.558 691155.1526 0 2414736.46 2284929.465 2115568.078 3482002.935 4925885.515 4780043.461 1623285.447 6009737.161 5477804.519 1010864.298 771511.5717 784418.5042 641760.6607 1579810.399 5916009.815 2949659.931 0 1261192.283 1895074.215 4195439.87 1259873.548 4434577.761 0 3512461.64 3189970.678 3509644.58 749780.7903 2418263.609 2795277.205 4983696.866 1435054.471 1150714.887 1303575.689 0 0 1601428.707 1660781.577 0 0 2880806.646 2348158.142 2260173.159 3649708.352 2465740.827 2847480.492 3656999.649 2279634.353 3682409.919 3009973.91 2416784.369 2918627.686 1514225.207 1953624.277 3041486.345 1890868.876 5767590.402 2532259.965 1137230.69 2388343.646 1784795.934 1846773.377 3052897.065 1289971.742 1960866.916 3861977.73 3882879.314 2516470.882 1713371.732 1174648.95 4544044.887 2599819.7 1868761.656 2753311.679 5092217.842 2073687.096 1342643.847 1785865.271 1323030.704 2548342.987 1371372.819 1313626.058 0 0 8868492.113 3087245.521 0 0 1426581.861 995224.9293 1448433.079 1177942.002 2260971.725 1686891.064 2274181.926 2285275.902 4667807.969 0 9513039.476 1043257.458 2070789.466 4741510.775 2459629.374 2657975.839 2023814.593 2792517.567 1856886.612 1275773.317 1330020.371 1308506.342 2066590.783 3685502.828 3038360.434 3448467.979 1281533.844 1486535.601 3653744.872 4721975.631 1599448.318 2334310.42 5819510.019 2062695.983 2970469.714 2140841.125 1565434.972 1906359.158 2284999.397 1553093.072 907448.6424 941672.3326 0 0 0 0 0 0 1486383.067 1506200.847 8960561.867 3299227.224 3287521.297 1870992.087 1291428.869 1809205.268 0 4784028.105 3915414.856 4616078.244 1685963.57 1378409.555 0 0 0 3146552.088 3747307.508 1719088.296 1321043.655 2186681.993 4234484.259 2276451.117 0 2206640.114 1110741.557 1693377.253 1530551.607 789887.8428 4891604.81 1948647.34 1207859.85 2074812.868 0 1522885.169 1797799.466 1279277.528 1282840.493 0 0 0 0 - - - - - 272.0865 42.6 4 272.1353_48.7 0 950493.6242 744782.3763 1083917.976 0 379528.6084 0 1548468.895 0 0 0 788589.34 1914132.497 0 0 0 0 263312.191 2618006.185 1022486.788 0 0 0 0 934944.2677 734285.7314 0 803145.0691 0 4638065.403 0 0 0 1769050.369 0 0 1143912.912 0 0 0 1665075.395 1276630.912 0 1082074.042 1516180.944 1171388.075 83187.10073 387359.8809 2868700.088 3703204.683 1057829.52 244465.4381 963745.0883 988229.0329 0 0 0 0 0 3813168.999 0 0 0 0 0 0 475652.22 1525474.946 1284124.871 0 0 1667445.508 327580.8641 707891.985 762464.5394 0 1490702.684 2120054.666 991627.9105 1199530.387 3116078.202 0 1591686.676 0 1262072.353 0 0 327064.2951 555135.9849 3579680.974 904461.2971 0 1130264.092 467726.4669 101064.8351 62418.80139 0 0 0 0 557062.9935 437728.311 3937702.06 2391327.246 1337879.607 0 1174501.485 0 0 0 0 0 0 1865060.133 0 0 0 1696715.642 0 967184.6436 346621.4543 347187.1075 920466.5139 1949925.84 0 1617965.133 908556.8756 0 0 0 2863870.086 2159775.134 842515.2166 596738.0813 0 971274.4975 715357.2455 0 0 2306069.87 425832.2781 416642.063 0 0 0 0 36780.158 0 342030.7651 731607.948 2090827.627 0 0 0 0 643002.6984 0 0 2112686.069 671174.9075 3236947.902 853867.4051 0 0 0 1746398.078 0 351790.0964 806184.5777 0 683708.5893 0 1021268.63 1454319.015 1936266.446 2534820.725 0 477338.2497 0 984725.1026 3856261.206 0 1228968.492 0 1019556.49 418408.0243 424979.0482 0 1716138.989 0 0 C05401;C07819;C11546;C19843 3-beta-D-Galactosyl-sn-glycerol;Galactosylglycerol;Dyphylline;Diprophylline;2-O-(alpha-D-Glucopyranosyl)glycerol;2-O-alpha-D-Glucosylglycerol;L-Asp(4-L-Arg) M+NH4;M+NH4;M+NH4;M+H-H2O Multiple InChIKey=NHJUPBDCSOGIKX-VGPGGAHRSA-N;InChIKey=KSCFJBIXMNOVSH-UHFFFAOYSA-N;NA;NA 272.1353 48.7 4;4;4;4 272.1495_11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 57663.1883 0 0 0 0 0 0 0 0 0 0 78717.62479 0 83419.16689 42305.95937 79720.08753 71675.91539 0 394747.063 47404.19069 87512.48845 473834.7663 0 0 0 387266.5212 0 0 46666.14211 0 0 86927.37865 0 0 526050.9217 0 0 0 0 422811.3976 63872.09504 58081.49286 0 1113017.735 92504.18312 131984.2598 0 956904.2221 149163.4031 64667.08282 110861.1516 0 0 0 180323.6807 0 0 0 128846.8913 144762.6908 0 0 0 250986.1921 70023.2718 39303.02661 0 139535.946 126047.7102 73764.71304 0 0 0 137475.3351 185164.4254 0 0 0 0 0 112167.2547 0 0 0 0 0 176267.764 169555.3269 73086.78333 0 0 0 110602.8407 0 0 86186.869 118860.6815 93875.93142 1187920.223 98802.80726 95534.59316 89210.11064 0 0 0 0 0 126163.3308 0 0 0 104623.9905 0 0 117717.0938 87887.31678 168582.9118 0 65295.85859 78266.47562 98985.02886 0 68241.70272 0 0 86013.26308 65985.25648 88137.45865 0 0 0 0 122507.5547 103556.508 0 0 0 0 C19478 N-Nitrosoanatabine;NAT M+2ACN+H Unique NA 272.1495 11 4 272.2303_11.2 276533.9212 152452.5696 152050.3315 162518.3465 164990.5391 173427.3587 168588.1769 144937.0397 150158.8121 155738.1692 143251.2833 153247.5794 634865.3952 125024.2878 87268.38148 149145.5364 278626.5597 128130.0234 144413.3442 140488.8433 147809.6843 169488.9259 171461.536 125649.2573 150610.7048 171623.8959 102393.9281 165123.9636 131548.5116 126575.1909 125144.1376 104635.709 154570.7499 132941.1629 0 769253.1163 137247.5399 161469.1694 151476.9814 121139.975 162990.4226 139867.982 341569.6814 168722.3158 158495.608 135119.5359 130759.932 142358.2146 143205.9154 314593.7981 213450.5534 303569.988 379402.2081 257836.676 191958.158 238758.3931 328914.9842 119234.3466 568416.9176 228595.5528 282470.3902 308697.5884 168107.9158 371118.4264 281871.6393 211625.6373 200232.9161 248926.5414 193677.9743 174998.8586 194489.0482 188073.7088 350476.3846 390844.2945 238874.64 223652.6735 0 192183.2204 104873.8807 154625.9362 0 300858.6234 266417.71 234028.8983 179830.7992 161122.4891 119955.714 162760.0303 169281.0003 0 0 230778.2333 93984.89579 279210.7014 126078.5784 161788.6526 168188.5985 264744.8075 212408.0765 227093.4924 233191.3483 253794.6096 188988.842 169639.698 243923.8129 200216.3355 59534.48498 141959.1118 165197.674 287156.1155 154827.8776 178487.3467 222117.724 151868.9549 137439.6569 111221.6561 257701.2347 0 144649.3424 237143.6378 266238.4976 253063.9787 255361.0981 183146.4422 65872.90639 143208.5965 173805.7499 138038.5889 184168.9283 149668.4588 145360.1191 0 100182.7765 204633.2109 1189978.293 87649.54502 175748.8045 152356.704 0 54866.78608 235482.5114 186808.2 181061.7617 116015.0976 214739.6096 298415.9463 198756.7918 311665.3358 316665.3697 315558.9197 276462.5546 263952.2349 303250.0665 224353.8195 287265.2566 314254.2351 0 463712.262 108944.7198 231441.7796 190795.0916 341704.3242 160897.2376 284186.1579 313295.9222 117693.4325 398448.4065 207702.1229 315372.5361 0 82038.69814 0 189970.9102 336526.5257 66461.13077 101746.3301 70220.58311 112981.054 191228.1909 0 106649.9402 0 160859.5299 0 169980.4709 389786.9601 311222.5403 61339.35504 0 245333.2765 219998.0477 - - - - - 272.2303 11.2 4 272.2303_252.2 494893.1511 734828.124 796250.4657 513207.2996 786719.4127 505710.2586 500054.0028 295570.2224 534745.0398 462940.0047 553825.7201 336523.5328 420119.0183 682189.848 369910.7727 424857.0994 482008.487 615685.2483 648495.5795 528713.4191 478052.4623 580998.0924 546766.1428 597681.8709 537329.6241 458570.9123 418443.7375 751758.3569 679248.8888 574061.6039 464503.0087 162210.6085 268847.2345 452821.2311 0 329772.5088 400643.5673 589017.7057 533417.4013 355796.0539 798654.2982 571513.8907 467237.5726 569871.5999 720369.0896 633201.5384 523723.339 264074.7773 674305.1056 721281.1967 617140.4048 597678.3988 741805.7254 567838.5647 658099.0605 687537.8118 529076.6733 669476.1301 395362.1301 386992.1265 616467.5139 862827.2499 496315.0523 570758.845 716139.7436 213356.1379 525661.8951 609159.7318 662566.7187 522806.7041 488677.3035 552968.9714 301071.2196 655377.6643 523554.6286 370922.5997 635647.1649 634150.412 285586.5925 511168.6747 321070.8152 576669.3162 699080.3167 427079.9114 574918.8356 440929.7722 315950.7572 479201.987 401058.6504 391061.414 130337.7322 484361.8218 543046.1658 494749.5941 332931.5345 451108.1135 379512.2796 424548.9561 358942.1379 599611.7318 626126.9469 740271.788 721697.5586 670185.8383 750917.5486 523229.8125 712526.8884 643961.5449 432331.0158 480259.5067 313985.8272 556130.8908 410167.8675 523072.4037 317489.7833 242757.0522 718578.9694 381054.081 551459.455 739631.5328 353562.9319 272125.3477 637222.9343 252729.5586 590658.3995 390803.1808 680275.5478 484570.2299 497011.5879 467855.32 747646.8608 346731.014 602019.8957 436003.7596 326433.2539 443068.9458 336266.5579 408607.8143 220159.6075 643359.9781 696447.3029 481339.7478 535303.2512 493833.0696 267692.1112 671047.2525 725488.4002 420857.4432 698731.0042 681626.1437 557670.9793 641184.9516 272114.6564 385419.0333 551112.288 378019.2478 247148.2151 443074.313 660652.2498 515392.2844 552343.2812 547863.1295 305805.2034 344216.4781 0 573736.1091 583384.0358 238270.869 595830.8475 0 650612.5807 383342.3371 889972.3227 394000.4986 503351.5023 689421.8196 520412.119 453944.4763 638191.5779 569067.4602 647021.9149 327272.4624 547267.2201 333766.6314 425665.276 427382.0299 153021.7079 265005.2212 473812.2737 405532.0154 841161.2062 - - - - - 272.2303 252.2 4 272.295_24.4 0 0 0 0 1045456.591 142387.9902 325685.4955 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243297.7251 352228.4636 0 0 0 0 0 0 2373245.925 0 0 0 0 0 0 0 4414370.297 4711106.415 0 1085606.942 330345.993 634211.9886 0 0 0 0 0 0 1040624.591 1118476.793 3996061.085 845837.7999 746797.0097 739657.4136 0 1833252.854 583233.0588 622390.689 3650329.217 768240.4365 752018.1881 0 2116644.358 632271.6755 382459.365 812881.2098 3219648.548 767142.8175 786422.8913 861245.7714 917316.7345 2236689.19 826299.5054 1680796.377 534735.1596 560720.3956 439204.7453 464217.6078 2184698.669 539277.9351 809685.4573 4586220.915 1154439.999 770030.8308 809655.2631 559066.7205 612200.7556 1250307.985 977648.9424 1192585.4 0 0 2576684.162 3237629.849 0 0 1765817.108 1957672.732 619756.7972 233531.1258 368720.8105 483376.7734 1521050.464 1584849.15 1899882.583 4836579.282 0 968768.3951 0 200217.605 0 316761.2437 488904.9402 0 0 4178815.852 2305044.455 2312578.069 222545.3803 656327.4039 3546011.65 254981.7505 428171.6377 112180.434 346348.0816 465500.8813 5344103.632 1532363.515 305789.9874 0 2692519.908 671202.928 1556785.53 1074475.266 384392.1231 480423.9595 1966432.35 1801957.498 0 0 1465088.549 378596.5811 0 0 968415.5142 1018789.362 777297.8714 597226.9695 850308.9533 1037488.824 673085.1871 798968.666 0 0 483098.8843 560843.5381 1127710.57 244781.199 1193354.636 289707.8642 0 628396.74 0 1068568.838 963172.1087 0 218394.314 0 0 2115629.117 3723982.177 2723721.694 259602.3777 5432382.629 908803.3476 3450500.591 3043004.542 0 468188.9936 2050783.199 795186.4006 625290.7737 767720.6201 0 0 890120.8455 587168.0638 - - - - - 272.295 24.4 4 272.7867_52 2389115.088 37447623.81 19814419.87 19547414.37 0 1243294.233 830837.6364 1804646.165 1414548.25 1462271.857 2959992.908 0 1571840.468 0 1746733.772 0 0 0 1760879.177 0 0 1827795.25 0 0 1523930.642 0 1866651.887 0 0 0 1917794.23 1195598.491 0 0 2973347.661 0 0 0 0 2350627.53 0 2340245.932 1498486.477 2439423.241 0 0 19757272.25 6940298.237 35994067.44 46993469.4 15299144.03 22595468.09 1814098.565 1788383.754 2465771.274 3035834.218 3560009.068 3672415.289 3187116.896 1965520.051 3687503.794 5561206.606 4365598.468 0 3015792.304 2664390.615 2634434.053 0 0 2989542.428 2920920.262 0 1777382.139 2246218.44 2812809.24 3249083.353 5197828.127 2590659.396 1973920.152 0 2677343.757 3008794.764 0 3195865.288 0 0 3168582.286 3143773.149 2986193.429 2763654.572 2801636.906 3097638.374 2499702.741 2494436.282 7175150.983 14157878.7 38809707.72 38194392.72 8050342.369 15678236.46 1229561.477 1471191.967 0 3413519.452 1702931.676 2623063.041 0 0 1564193.026 0 0 0 3098307.691 2373218.216 0 2309024.05 0 0 0 0 5710762.486 1108508.006 0 1654599.184 0 2671534.755 2334639.344 2616845.879 0 0 2407855.542 2030120.699 2634244.363 1251735.603 0 1691366.925 2326083.45 2300745.775 2634768.458 2369303.278 1915574.593 1868524.804 22189303.13 14984992.85 36888455.32 30220312.24 23477852.9 21445700.76 526675.0724 0 0 0 1837882.155 809288.4377 0 0 1741720.858 0 0 1134554.549 0 0 0 0 0 0 0 0 210915.2327 0 0 793983.6125 0 0 0 0 0 0 0 0 1129149.344 0 2183124.072 0 1433983.477 721556.2377 1065346.79 19236513.43 19634360.87 29573025.87 2068798.197 - - - - - 272.7867 52 4 272.7921_50.9 0 0 0 0 1412110.863 0 1804410.259 0 1577763.736 2452774.351 0 2289582.157 1813598.154 2022811.605 2097934.952 3753546.38 2914657.392 2165870.04 0 1794599.965 2600695.2 3594387.531 1041391.166 2291742.779 0 1748655.887 2062616.789 2088170.155 2493371.764 3374959.107 0 2823090.658 1942573.31 2311732.864 3198081.866 1190592.364 826289.8815 3428120.733 3142941.789 0 3723841.598 2060302.547 3270292.887 0 1275607.605 0 0 28316548.63 0 0 0 0 0 0 1158284.62 0 0 0 0 0 0 0 0 0 0 0 0 2397682.377 2266694.767 0 2298470.832 0 0 0 0 2376101.85 0 0 0 0 0 0 813278.2323 2166159.948 1402055.178 1587616.798 2238660.515 0 1969612.91 0 0 1371460.847 0 0 16923482.44 0 0 0 16280402.56 0 0 0 1802295.041 0 0 0 1396533.079 0 0 838839.1029 3143958.364 2159285.768 0 0 2222774.077 0 1794314.741 2723062.914 2401599.442 2396896.014 0 0 0 0 2464472.521 1963475.237 0 0 1724817.154 2443352.209 0 0 0 0 0 0 0 0 0 0 0 0 14603133.23 0 0 0 22458194.83 0 0 0 2323560.879 1367565.162 2205633.416 1483406.213 1905561.623 2360188.707 0 2562558.329 2100846.048 0 2630967.916 3625217.751 1908932.147 1657599.591 2021474.193 1955988.272 1994375.569 886391.7089 0 2629649.927 2658153.115 0 3246228.131 2428232.634 2957274.73 1009987.976 2849439.479 1796879.978 0 1934638.395 0 1871984.367 0 2365535.945 0 0 0 0 0 0 0 - - - - - 272.7921 50.9 4 272.7949_57.9 32151945.39 66089697.22 54662544.53 54987230.45 40857764.67 42725402.87 36294147.98 42095803.7 33914648.49 39303089.15 39617759.95 38972179.21 36570955.49 35830527.51 40888570.71 40925133.29 42316995.02 40304474.23 38908926.26 33691631.52 34923033.62 45916072.37 36575452.72 38674187.49 43294334.74 42188571.31 36358351.22 36947496.43 41847540.7 40807931.82 38189388.55 37743765.84 34489880.73 39183335.07 41532905.79 32510462.24 28528581.63 37090871.23 39586833.75 40030670.78 39923939.94 44361648.18 46140877.41 39915825.64 42222970.97 44675272.96 61443166.94 59551902.98 72331071.9 68215091.96 55248439.33 56424946.52 32482603.53 31973491.39 44086141.7 43368528.63 44365540.11 47221477.42 43165016.92 27604813.28 48857996.72 46711906.63 50548603.44 38461049.54 38073858.86 40819620.39 36815731.63 42087406.71 38655953.7 41045168.72 43019154.15 44204373.82 29952034.78 30390468 36841520.82 41318599.67 50935213.6 32413906.27 36798575.19 43710767.72 41514320.33 43744532.62 26124758.34 40340303.85 39178129.74 34841989.04 42651358.63 43258591.57 40041312.34 33511318.06 38994324.76 37255396.46 37087453.08 36288844.49 52602862.75 54181660.72 54539881.91 54007799.54 58623365.43 56721434.88 30759863.25 28204059.85 40322066.37 41124583.62 37757767.92 43401496.54 35197933.61 48140067.95 33708331.61 27192162 50998306.45 38613063.77 48745229.7 34602148.88 40546173.99 47708197.69 42544464.73 41271899.46 41385646.81 41169242.27 29329161.14 29916104.58 32102167.07 37810691.65 49500782.59 36414303.06 41948462.09 49466777.85 55074919.51 46541457.49 46848059.58 42528294.59 43053394.2 29814449.51 38360542.57 38433796.11 37656211.05 34071364.67 43173230.11 40378058.07 31867825.86 34639976.53 52441293.35 56246325.83 56038672.15 53725062.77 51016838.31 56336973.1 32976843.63 34493323.47 39237636.78 35061272.3 44138112.23 38936896.24 38133537.9 38787428.03 40078077.9 39500333.37 42311160.86 38564527.05 40655600.67 43802511.36 36963628.46 36260365.62 39797304.77 37305668.96 40247609.7 32504250.55 32763722.95 41359134.93 45094323.52 39505579.59 36142186.92 36851152.43 40647889.26 50584902.67 41024935.6 38727629.7 48103236.75 36259188.99 35743008.79 35845926.26 41309934.67 40300175.11 40313904.34 36836133.59 37891323.93 59553370.8 61395318.27 53792988.05 40393759.98 - - - - - 272.7949 57.9 4 272.8763_211 2022279.494 0 0 0 707986.1739 887905.0017 0 1038786.749 0 1126586.552 1356612.594 759796.5016 887931.5795 0 1162253.812 0 824527.7476 1336305.669 527770.2325 645915.0061 0 0 0 0 0 413304.1891 764396.9241 0 0 0 245710.4117 0 0 235161.3171 0 0 0 0 1016419.552 326858.3785 0 0 0 825833.9978 0 0 1092361.712 880974.0989 1555723.228 1311941.383 491558.7997 691342.0102 1240742.589 525545.2247 973102.8437 916762.972 1472651.187 852578.8188 1772589.911 0 488059.6037 1444612.393 702436.7444 939279.1783 0 1098048.188 741392.3473 0 1372940.215 612564.7392 817009.4822 483913.9732 304154.7972 598485.3569 750623.6059 273529.7235 945589.024 893879.6764 1580915.297 1100722.348 336748.9642 964155.3987 979168.9562 939200.7774 522594.6992 0 790365.6545 485100.4121 346462.8145 497927.5476 938932.4001 610759.4888 402912.5016 223549.7983 497156.5383 416208.4172 1165666.271 1085143.022 854875.7865 1368892.334 606575.1219 1314042.285 0 977550.8699 336348.1409 431784.7594 0 1296918.358 288678.1844 0 430490.0015 0 0 0 453487.1261 441435.3455 0 0 0 468014.4901 1074682.38 330777.5888 455966.2332 496362.1324 815933.994 0 571983.904 519285.4554 0 0 0 1289966.13 0 401090.344 0 331938.8383 948231.4741 292781.9054 399639.3694 0 301628.8959 0 1338228.849 1198361.713 448347.6379 634943.8088 1422116.704 1345842.583 495406.6292 446660.2135 316160.7343 1080109.873 504078.2786 0 369435.2887 409892.1496 0 0 544617.4693 0 0 359132.6649 0 239952.0547 0 0 734996.6745 1755691.698 715315.8427 0 0 494674.1051 1607784.956 502518.6568 256871.4608 0 393314.0956 517861.975 0 0 0 617007.9464 629968.1338 499452.1886 0 423874.7041 0 1162432.912 1069673.832 1536013.431 576810.9521 - - - - - 272.8763 211 4 272.8763_271 147831.3955 0 0 0 397857.9709 452694.339 445802.7123 596857.9218 0 232978.2451 352859.4288 440042.652 246013.9361 0 438477.2688 0 558490.2331 309942.2405 212533.0981 307252.9113 0 0 373149.7474 0 0 368871.058 495716.1712 0 0 0 561213.2045 0 0 178838.6975 0 0 0 0 288831.8707 747682.2828 0 0 0 374039.4992 0 0 279859.076 564835.2211 280118.7341 462845.5859 259607.8766 617701.4874 339988.5559 669146.3278 480303.1314 273683.9062 257018.685 278707.8638 530563.9907 0 597840.2474 384735.4594 378883.756 759281.4515 0 703468.2631 455451.4912 0 511662.3953 566000.3068 623339.4186 449876.6352 265841.7599 533609.4678 566493.4122 565368.9331 352194.8556 307361.7285 481335.0173 193577.2779 394082.4005 421769.4743 596318.0526 326027.957 344194.8658 0 486818.2122 383610.0482 343730.657 566663.995 313850.7092 613321.9537 370652.2833 543666.2383 423336.5674 228102.2657 561503.6334 388882.3368 342805.4366 417961.3737 372758.5216 402174.6429 0 310790.5468 646565.4253 616711.6024 0 441511.2097 382576.656 0 424650.2128 0 0 0 498021.127 275175.4599 0 0 119446.351 381879.789 624164.2172 324353.198 615239.4412 501662.9939 551817.4299 0 552830.8853 438280.789 0 0 162673.1092 517061.146 0 583982.3985 0 419354.7689 525681.3603 272741.1683 507527.9241 0 292130.2983 0 437917.4493 318224.3595 289955.0027 77623.02956 148658.3059 237540.6911 595083.8332 638805.2908 355926.0821 232344.5192 538138.4668 0 684430.8574 403332.5165 380283.6038 0 736674.6731 0 0 412319.8449 0 0 0 126690.5693 574502.2284 672676.7319 675265.4588 0 0 343082.1668 473281.813 384765.1758 273468.8018 0 429039.3965 658405.6045 0 0 0 450327.8159 295154.6077 357442.7434 0 611381.4826 538305.4387 404573.2105 349279.6731 427606.3867 72452.53287 - - - - - 272.8763 271 4 272.9442_15.8 0 0 0 0 864255.7535 812220.6534 524471.5691 274936.1885 595660.0479 693139.1315 689020.0472 537210.6335 446633.8151 506541.8477 243650.3398 420861.4036 241731.6868 132302.1697 268880.1313 128760.8913 287579.8728 386429.1735 275070.5349 239408.8315 351550.2851 498691.597 283032.1594 0 213308.1146 0 142071.0734 218960.8418 264622.9202 266959.4428 233427.2173 395710.4171 272643.8664 194718.0021 183120.0099 154489.6838 127149.3159 295375.4544 483077.4612 414260.9817 524675.7058 589075.9104 0 0 0 0 0 0 436896.443 387310.2224 527742.7249 442148.283 438580.871 516254.3248 485862.8175 672401.3174 396691.4389 459065.8313 553049.4429 326496.4353 214083.0268 146138.8118 191938.5496 254364.2295 287860.8286 211701.8215 156889.4046 158016.9969 273189.6729 242796.7002 155361.7697 340686.9539 174572.602 83305.76258 152958.584 180992.3317 0 109238.1881 183588.9445 394897.8417 246578.0543 259777.2589 266416.7921 371965.0023 266378.6928 382770.5459 368546.3241 212547.3325 436751.3726 395850.3239 0 0 0 185906.1632 196777.6836 154229.0468 253571.7211 283489.4025 338457.0722 276458.1835 319393.8422 290446.5925 275706.5784 296344.3626 297732.8855 0 284782.2247 270222.872 0 301828.8362 253476.5958 249863.3677 1272260.758 299243.3836 259958.5427 283138.8197 148092.6963 278045.7792 257023.0826 306101.9961 274704.5022 269586.9132 297746.3104 275367.6944 350785.7744 0 264230.552 282646.5078 261236.2139 234470.7095 242902.7256 248093.96 266134.9763 240730.7613 253974.0859 287130.6311 249500.8942 254102.5818 246068.903 178950.891 169432.6051 202610.5345 209031.2808 216398.4233 241160.0784 219078.8592 264141.9333 262673.3237 246380.657 253843.7896 265691.7652 269992.0826 267707.3629 224927.2597 242849.4263 267547.2499 289410.5481 300802.7651 252862.32 284123.612 227398.7132 264149.7058 261435.3624 187060.528 241523.8303 1028245.618 278328.0644 271379.2754 0 283643.6615 290960.0886 0 277544.9873 272985.8465 976182.6507 265129.2322 291971.0936 278843.6711 265875.0985 269192.2947 275584.1856 209382.111 300996.8828 257934.833 220243.4678 0 0 - - - - - 272.9442 15.8 4 272.9552_57.8 12522773.21 8761532.758 8303317.253 8378357.167 1232447.132 1454807.995 0 828002.6794 8091389.552 835815.007 1071404.598 1933563.113 3989861.806 0 1269803.621 960310.2491 2029602.714 588082.9787 987709.0372 0 822674.2577 1869016.129 1057286.946 1932758.041 1297718.459 1545795.263 3640044.103 2237924.314 0 0 2570894.588 0 5046655.572 5566375.957 1228737.107 7737266.828 1458913.978 0 1130505.969 1187605.919 759620.1143 2002324.13 0 622741.2481 1187758.013 1543777.675 7995800.435 7568858.549 7754138.343 10525045.12 11421601.44 12107813.78 2106453.467 1866654.501 1278067.915 3781450.632 3775799.781 1078349.747 960971.3708 2221476.679 3159907.731 0 3244999.625 629007.2993 0 619834.1762 3887277.566 1295787.33 3431370.759 701580.2151 3036570.877 0 1508000.219 1546105.7 969026.4523 5373407.851 3259277.259 1976358.195 933890.8384 1617974.051 3050600.424 1923175.692 0 1632754.472 1810024.152 2830470.831 2359105.5 3615021.765 366656.2003 0 619469.2139 1165794.049 2158557.622 2147153.928 8348403.433 8250632.683 7009345.231 5199778.37 6931871.127 6799824.309 954089.6719 868126.6699 1635499.313 3163488.427 6872903.622 1376488.054 821926.3159 5708707.197 0 8462200.592 2593304.677 516268.1545 0 2617294.792 3186879.732 310898.0563 495389.9379 1609315.228 1859783.031 569428.7853 732124.0851 866619.7317 658444.0014 12442214 3332364.831 2688616.01 0 3833620.647 10336155.09 9792483.254 1320457.749 2797511.57 5041851.338 1921231.169 2586907.487 0 668400.9461 392824.6946 0 0 1299317.921 1337782.964 6056530.874 6305861.395 5121277.74 4188991.73 5997450.005 5921622.47 1383094.315 1374782.053 971877.3613 574384.5626 3649552.452 0 5057945.007 1126922.18 2240109.329 1010681.562 1847280.172 2249478.98 2355043.74 1613270.838 1158008.338 4617718.255 697837.5071 6458828.485 2267561.229 1432076.378 1394033.713 1437714.469 893882.6277 2287659.518 3688471.547 1529418.277 2274278.97 3311099.298 1257995.326 3301876.856 1817553.18 786994.2468 8074540.01 1928607.207 2344643.628 3169960.67 1638115.35 1840531.553 2048804.506 5755701.086 5613684.592 4590212.498 18494227.18 - - - - - 272.9552 57.8 4 272.9614_165.8 0 0 0 939484.3526 1199761.56 1432769.572 1508246.341 3628779.761 2592150.813 2469643.628 3041974.084 2048974.284 1525430.552 1708946.756 1466816.402 1403128.276 1827054.811 1601670.036 1646145.499 2277583.522 3057929.2 2441263.444 1680121.891 1550321.956 2262470.453 2054832.676 3221414.529 2723443.806 1738228.039 0 2315986.792 2425818.465 3394290.787 3346301.286 2825070.245 2740610.23 0 1633327.689 2881214.821 2601719.969 2098151.259 2356822.639 3200383.303 2340338.532 1998468.961 2557837.887 1678649.645 964976.9633 1083611.52 0 0 0 664772.1595 1645210.188 3138416.433 2505137.728 2045972.41 2564573.475 2235940.997 2116000.376 2131523.961 2190827.532 1900005.999 1090568.511 3125621.38 1870121.315 2830898.455 2093912.787 2709565.793 1841502.851 1417170.317 2823492.87 2343377.019 1983804.45 2858243.67 2973906.781 2480794.767 1965724.665 2056398.989 2796724.882 1765801.32 2103083.184 2781055.735 3325079.261 2730813.138 2904290.739 2655022.597 1961077.728 2797699.98 2598152.419 2819765.483 2783251.544 2463486.292 1993847.883 0 0 0 0 0 0 1469101.664 2011278.578 3042232.319 2138859.827 2709344.271 2374920.262 2139851.261 2512611.445 2654941.746 1268909.111 2233155.43 2419386.079 1605962.924 2620443.519 1875266.763 2762962.309 2876516.518 2795947.294 2814478.209 2824479.521 1802508.325 1774891.214 2521093.836 2679877.05 3680994.756 2725869.953 2485574.002 1703777.712 2954280.583 3467957.04 2951158.079 2767401.579 2620647.627 2885888.467 2471676.703 2770390.791 2336482.92 2243492.9 2830737.308 2609524.961 2174212.469 2034169.603 0 0 0 0 0 269522.1799 1660541.706 1897500.557 3042449.834 2004444.577 2590628.305 531815.5846 2466380.139 2703284.778 3115162.975 1663549.461 1246904.418 1832073.809 2638436 3081609.012 2455473.953 1838368.677 2034126.348 1885433.395 2795122.478 2055818.149 1896172.204 1893725.237 3008953.934 2515458.717 2544600.733 2556463.488 2052693.082 3286926.74 2819415.885 2210129.647 2604380.201 2885633.306 2613162.028 2855141.902 2714612.814 2212013.16 2602238.364 2507401.796 2585612.614 634451.9346 484587.4886 0 0 C14189;C14737;C15212 246-Trichloro-4-biphenylol;4-Hydroxy-246-trichlorobiphenyl;435-Trichloro-4-biphenol;345-Trichloro-4-biphenylol;225-Trichloro-4-hydroxybiphenyl M+H;M+H;M+H Multiple NA;NA;NA 272.9614 165.8 3;3;3 272.9654_108.3 479444.1357 1098889.477 1025393.765 0 850914.0802 379293.8215 726576.0328 679348.343 728891.9379 1071712.314 648915.7176 1223392.578 3006259.953 480603.2065 218524.3843 896100.7318 1629919.242 441021.9174 209184.7226 626459.1543 1076098.332 1401114.754 1269994.046 338565.4269 1799595.577 600985.764 336507.3913 1334691.107 322963.0927 0 626019.0094 1593037.755 1278379.836 791376.6448 648547.3646 3132742.589 4026923.045 1278090.208 570727.3627 910058.3372 1181175.116 1040074.21 757788.7525 509540.2783 241845.6938 587587.9568 1322643.704 1163277.676 1542507.972 1572657.031 795288.0384 0 0 0 788808.1946 433338.5357 359465.3448 185515.4213 593018.316 2654911.935 585167.787 1721554.937 2265719.07 909432.7342 1228239.881 153798.3609 961469.4193 836462.7202 3820044.205 1908943.996 2100561.855 1318532.639 59837.70727 913131.1431 2545049.635 1185125.12 1340318.202 743761.3139 642756.7288 1327378.679 480866.2345 421949.0601 1708927.971 2318935.404 1789868.973 1395195.225 414889.209 2272485.468 374135.3376 1397193.145 441538.2365 146648.8289 156363.288 255878.0556 667221.5751 425999.8248 1015463.695 1438025.796 1507902.741 1512981.106 428551.7477 312759.5732 941057.1543 1274746.918 995190.7501 633527.067 721840.5365 2314704.195 431688.3845 5853694.435 664621.2139 0 856077.2291 631225.1837 323875.8054 503014.368 0 0 0 602436.286 298095.4282 594874.9088 898132.5645 1372153.058 0 1004781.58 633359.6114 800579.1647 1075893.826 551473.8279 902611.7911 766277.2756 539055.397 0 765888.5093 0 487636.0123 0 0 1396467.357 0 620850.0898 1471121.836 1299505.943 1348921.751 859389.3632 1850059.02 1308218.245 0 0 463449.2038 308268.5597 0 1812857.827 3481495.019 267646.4391 0 388878.6443 327362.7607 424948.067 0 0 0 0 1331421.658 414957.48 921061.3915 0 204976.0649 0 0 290091.6253 0 1124199.17 369300.6398 0 0 1647123.049 0 635966.5858 663752.3212 2593089.44 1848675.547 1588662.568 0 0 642942.9789 1626079.379 1300487.413 1066424.076 940226.2028 C14189;C14737;C15212 246-Trichloro-4-biphenylol;4-Hydroxy-246-trichlorobiphenyl;435-Trichloro-4-biphenol;345-Trichloro-4-biphenylol;225-Trichloro-4-hydroxybiphenyl M+H;M+H;M+H Multiple NA;NA;NA 272.9654 108.3 3;3;3 272.996_191.5 364312.5325 0 0 0 2003896.991 1826149.384 946141.7945 171885.7381 430986.4208 835317.9392 836243.1419 407698.7844 345958.3137 585888.3676 680841.2638 557520.7787 583262.2852 346040.6043 381797.6465 240060.9668 487673.5442 1649710.385 586989.2887 172540.5572 1604168.799 1801948.92 284720.4552 342531.1863 410310.2237 0 329855.9508 161140.1049 506786.0126 362208.5522 612059.2704 490238.9914 0 270590.3868 232678.732 255047.1467 222830.8713 693037.1924 836522.6001 744080.9094 1640238.917 1845118.308 0 0 0 0 0 0 596072.4514 547514.4308 1204308.121 304350.3922 200025.1371 434976.9592 290769.5524 0 135379.8212 221363.6531 1453389.946 0 886127.7457 122973.0064 121110.6875 724882.6092 0 0 0 427288.3226 121494.4359 163947.527 0 884967.739 272610.366 0 0 496085.4813 149911.7964 117315.2577 554177.6355 773902.5297 0 709260.3679 0 282301.854 537271.3263 755322.4466 466113.1511 278694.6186 1953047.236 1440917.947 0 0 0 0 0 0 0 813845.69 1351698.93 0 241218.1999 911705.075 0 0 889395.9122 0 404821.1234 0 1062781.071 0 0 0 0 524913.4496 340718.5038 248614.1996 0 0 533327.2937 358925.3692 762483.5617 824267.179 483509.7289 623676.7063 628841.0707 0 1250474.295 542166.1085 239624.0205 0 1124814.206 109600.2519 0 257697.4984 864849.0021 996710.715 1684135.656 1423837.163 0 0 0 0 0 0 0 0 526464.2415 0 0 0 753984.7201 784785.1909 0 0 0 0 1141862.845 1187654.429 934632.6625 587380.1553 416710.7619 822178.1989 0 0 0 436957.2729 700054.4737 398651.6193 0 663294.0138 1353782.331 1256187.006 1214076.747 0 1142622.09 1127503.038 1418037.367 471344.9783 0 650670.9974 651198.2761 390783.1171 653861.686 0 0 0 0 C01143;C20423 (R)-5-Diphosphomevalonate;alpha-D-Ribose 1-methylphosphonate 5-phosphate M+H-2H2O;M+H-2H2O Multiple InChIKey=SIGQQUBJQXSAMW-ZCFIWIBFSA-N;NA 272.996 191.5 4;4 273.0468_57 828988.8659 538075.3738 574398.9779 683517.255 12895312.09 12222148.12 11178797.25 8585766.482 13511849.09 27942427.7 15100756.76 28264115.86 21180965.57 11321870.1 17938945.82 14899031.29 13085618.68 14649912.17 7310087.581 8068726.417 15621571.45 12908336.6 10522700.11 12265751.98 11430613.14 12398289.81 338224.0695 15279350.27 11610544.61 14708630.88 22188099.55 10735602.59 71707594.06 16479271.58 6101291.376 22188231.74 53803110.66 12710354.02 8827998.937 7917732.16 7410981.467 28492497.75 13119687.2 10899346.57 10806311.32 11181816.9 1504876.371 2029829.789 5176127.928 2097492.412 2126817.239 2239440.862 8056487.724 7996522.376 17196394.74 8544495.401 9733698.735 10093274.11 11437862.58 22481425.02 7214844.172 11419196.94 12535073.76 7427783.263 8219062.385 7574149.645 15089162.44 14035375.06 23810754.14 26998891.16 9393496.921 43959480.35 7469860.499 7608229.619 21345184.34 14292690.49 8251014.659 11997457.51 14938460.54 18237289.51 12733191.19 14097310.83 11549950.67 27403708.39 6311619.796 79407858.36 15014322.9 15150206.75 11370886.66 14757873.66 12902376.17 18290927.91 11746614.17 10972892.51 2061113.341 1987759.244 2029217.05 0 0 0 4538738.161 4418989.716 14862153.87 14933004.73 54267717.3 4282384.388 24670109.01 10349889.42 12010651.43 37449004.89 18694191.12 2843879.94 26743166.47 18677507.39 21298433.4 10434107.34 15781907.42 4907347.091 11484947.22 7961679.259 4228233.777 4215260.765 8161244.084 17822481.91 22344648.15 13856709.73 5265229.522 9301712.878 29254572.05 32608148.81 13877367.92 22670305.12 44076436.64 18900592.78 33509513.43 9891669.868 17744177.93 8024682.936 5378354.457 9029403.238 8770261.182 8240278.601 0 0 0 0 0 0 5100840.511 5349684.026 11674856.36 7032702.067 5545538.2 12771479.9 19916839.83 7649216.619 8910518.779 14897549.53 21835750.45 27394977.08 21993194.76 13677804.54 8040905.758 6646020.954 6853842.464 25995657.84 6663603.93 5339805.746 4832031.861 36017870.69 20739177.95 10083996.08 4941811.567 20071856.97 20534323.16 56194090.22 20276110.73 13914076.94 18750106.13 26634769.43 25230093.62 33385065.67 24825290.52 9306146.166 25022074.51 10188683.78 10047403.57 0 0 0 0 C00526;C03804;C11169;C19011 Deoxyuridine;2-Deoxyuridine;2-Deoxyuridine;S-Methyl-1-thio-D-glycerate;Sulfathiazole;Phosfolan M+2Na-H;2M+H;M+NH4;M+NH4 Multiple InChIKey=MXHRCPNRJAMMIM-SHYZEUOFSA-N;NA;InChIKey=JNMRHUJNCSQMMB-UHFFFAOYSA-N;NA 273.0468 57 4;4;4;4 273.0605_28 2146839.033 0 0 0 0 0 0 0 9223498.754 0 0 0 0 3421034.707 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3999605.037 0 0 0 2891778.584 3539169.77 0 6348373.232 0 0 1534598.308 0 0 0 0 0 0 2605531.15 0 0 0 0 0 0 0 0 0 3181201.275 4420755.482 0 1658711.939 1820381.443 5512427.152 11513924.26 0 0 0 0 3787452.855 0 0 4789322.494 0 0 0 0 0 0 0 0 0 0 6217457.286 0 0 0 0 2284775.142 0 0 0 0 0 0 0 5050619.261 0 0 0 3641132.635 6891086.043 0 3538537.923 0 0 4078124.495 7202862.357 0 0 0 0 0 0 0 3001364.478 0 2833466.296 0 0 0 0 0 0 3885939.716 0 0 0 0 4159313.232 0 3464258.556 0 0 0 6095771.741 0 2850367.483 0 0 0 0 0 0 0 0 0 0 0 3729396.254 5466475.04 0 0 0 0 0 0 0 3074244.341 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2950100.655 0 0 0 0 0 3294838.182 C15077 1-Phenyl-3-(phenylsulfonyl)-2-propen-1-one;3-(Phenylsulfonyl)acrylophenone M+H Unique NA 273.0605 28 3 273.1058_110.1 0 0 0 0 347683.2709 806971.4633 0 199502.1481 0 867154.0065 705924.5739 300135.3136 2355482.371 0 0 116693.8332 0 0 0 0 0 877904.9174 608553.178 0 3013643.206 293454.4116 0 0 822982.0855 0 542081.0465 0 0 651450.4354 1221518.864 0 0 387521.1879 0 0 0 989519.0046 0 479733.5946 877029.2018 1638403.559 0 0 0 0 310912.9207 354398.0263 0 468279.7755 707450.1231 0 0 0 0 339262.5708 0 0 0 0 535085.8149 0 0 468834.9009 0 0 0 0 326775.2249 0 341586.7865 0 0 0 0 709222.6138 0 0 0 421605.3202 0 0 0 0 543219.1528 0 0 0 430409.6825 462947.5681 0 0 0 0 0 0 0 0 0 0 0 0 1077504.928 0 0 527095.052 0 0 186073.7461 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 557369.189 124789.2804 0 283818.5901 0 0 0 0 0 0 0 416597.8374 276966.6571 0 0 0 0 0 0 0 0 0 0 0 0 715517.9284 628013.0065 2256186.674 0 0 82030.79244 0 218419.6702 740481.36 0 0 0 0 0 0 478615.105 0 0 1051605.153 970911.4357 198978.2275 508997.5358 0 0 786238.1113 0 655633.1419 0 0 0 166216.6234 347647.1778 0 0 0 0 0 C05539;C05932;C19214 N-Acetyl-L-2-amino-6-oxopimelate;L-2-Acetamido-6-oxoheptanedioate;L-2-Acetamido-6-oxopimelate;N-Succinyl-L-glutamate 5-semialdehyde;(2S)-2-(3-Carboxypropanoylamino)-5-oxopentanoic acid;Citrus Red No2;Citrus Red 2 M+ACN+H;M+ACN+H;M+H-2H2O Multiple NA;InChIKey=XTOKIEIBKARFSZ-LURJTMIESA-N;InChIKey=GJUABKCEXOMRPQ-FMQUCBEESA-N 273.1058 110.1 4;4;4 273.1094_13 41448.68508 0 23844.45342 0 0 0 7974.357252 29115.4835 0 14157.26608 0 0 0 0 35994.29789 33051.27543 8519.305287 33921.51819 11301.70085 17825.41867 0 0 0 0 0 0 1129925.595 0 29360.24829 0 0 28809.23886 14628.32285 0 12954.0797 0 0 0 0 0 21083.27273 10993.43575 0 18290.12542 0 9827.483641 0 0 0 0 349661.9957 0 465471.214 356844.0252 217144.9306 239155.1036 79094.30281 289853.1093 546676.3282 396373.3869 0 415872.1861 0 0 207192.8969 0 430257.999 0 4192731.812 0 321232.7932 0 266416.8435 533638.4551 161447.5427 18376.58438 1901004.536 533952.6789 430867.9156 303254.3542 0 0 0 372076.6311 369359.8033 346506.0601 306869.54 0 0 0 510318.2103 0 0 0 428846.4087 474921.2952 349273.6472 0 0 0 0 0 0 0 0 0 0 0 0 12959323.62 0 0 0 0 18388.84583 0 0 0 0 0 0 0 0 0 2020367.496 0 0 2063663.749 0 3660701.946 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 87974.25812 53750.73519 123409.0723 82380.02841 53666.26743 0 69840.08475 108228.9244 130153.5887 139645.6538 174631.1464 0 308243.3135 224635.4769 0 106597.6406 115294.301 0 0 8298877.491 151083.9971 210735.8368 158572.2991 0 0 217635.7974 125817.5767 0 0 0 0 131581.3286 0 0 0 0 0 3844936.805 0 247044.6577 0 85327.60147 96072.60513 0 0 C04421;C05539;C05932;C11181;C14468;C14469 N-Succinyl-LL-26-diaminoheptanedioate;N-Succinyl-LL-26-diaminopimelate;N-Succinyl-L-26-diaminoheptanedioate;N-Succinyl-L-26-diaminopimelate;N-Acetyl-L-2-amino-6-oxopimelate;L-2-Acetamido-6-oxoheptanedioate;L-2-Acetamido-6-oxopimelate;N-Succinyl-L-glutamate 5-semialdehyde;(2S)-2-(3-Carboxypropanoylamino)-5-oxopentanoic acid;Proflavine;Diisopropyl phthalate;Di-n-propylphthalate;Dipropyl phthalate M+H-H2O;M+ACN+H;M+ACN+H;M+ACN+Na;M+Na;M+Na Multiple InChIKey=GLXUWZBUPATPBR-MLWJPKLSSA-N;NA;InChIKey=XTOKIEIBKARFSZ-LURJTMIESA-N;InChIKey=WDVSHHCDHLJJJR-UHFFFAOYSA-N;NA;NA 273.1094 13 4;4;4;4;4;4 273.1201_85.2 1683383.516 41496930.86 12101566.33 11473664.04 710867.9322 336748.2547 0 0 366927.7353 0 0 728934.3588 0 0 0 0 1651209.205 0 0 0 0 0 0 0 555475.533 571076.1149 0 0 2049424.751 0 0 416551.7238 481338.0641 0 0 697018.3498 279715.2064 311121.3983 0 0 0 0 0 1317516.447 632991.5486 533024.3722 5720269.842 8604194.537 25162830.67 27799024.52 4754574.35 5524345.944 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2641592.55 0 0 20942308.47 9511413.61 26877726.72 36190871.98 6028619.426 6232511.073 0 0 1252311.711 0 1601919.65 0 0 0 0 1814627.31 0 0 823785.2871 0 0 0 0 0 0 0 0 0 0 0 504697.9567 2214486.819 0 0 704330.3012 514464.2198 1010644.358 0 499416.2469 0 0 0 0 0 0 0 0 0 5338912.382 7112633.676 23275817.64 20118261.88 7083775.515 13524030.73 0 0 0 0 0 0 0 0 0 0 0 431623.4159 0 394824.3589 0 0 0 1169996.941 0 0 0 0 475859.9348 0 0 457153.5912 919486.9441 536633.5834 2238738.597 0 0 878843.5992 0 385668.4385 0 1047736.744 0 360373.2001 987030.0104 7362204.028 4516748.171 36805754.95 13903032.44 C03406;C11700 N-(L-Arginino)succinate;2-(Nomega-L-Arginino)succinate;L-Argininosuccinate;L-Argininosuccinic acid;L-Arginosuccinic acid;10-Deacetylbaccatin III M+H-H2O;M+2H Multiple InChIKey=KDZOASGQNOPSCU-WDSKDSINSA-N;NA 273.1201 85.2 4;4 273.1365_45.8 0 0 0 0 1450368.844 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1325814.817 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1152737.909 2538124.388 0 0 0 0 0 0 1621500.534 2382525.337 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2975144.655 2709659.695 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2366583.052 1942321.16 0 0 0 0 0 0 2565170.129 2601306.349 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2457030.338 2877092.255 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2413864.174 1656448.058 0 0 0 0 0 0 3135688.549 2971220.053 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3365596.878 3205075.251 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1226457.636 1743859.425 0 0 0 0 C07894;C09240 Procaine hydrochloride;Sempervirine M+H;M+H Multiple NA;NA 273.1365 45.8 3;3 273.1673_240.7 2534879.006 3295882.969 6241579.708 6948741.129 6724278.588 4222598.492 5826531.627 8424469.523 6025432.736 10262957.58 1830441.244 4821229.8 3572874.448 3881716.072 3725104.852 4199749.81 4650716.468 2970153.408 3111850.56 4366056.005 8432563.446 5752955.928 9280495.605 6154359.562 6395297.743 7326842.398 337273.5657 4977093.654 7136331.664 11260363.76 3368531.215 6054139.477 3183347.281 4813544.885 8379128.872 7559044.226 3387975.192 5873385.364 6771716.226 6275413.419 7167097.297 8418360.899 3377791.208 5707225.317 9749584.324 6326686.935 8476409.018 5884757.93 6873611.823 2653520.031 9107690.544 4707676.736 7343946.669 2930937.736 7072885.567 6469748.195 6297584.56 5029812.701 4112425.967 3465292.448 7377071.953 7845207.493 8774429.957 10806052.91 3790929.902 3658187.628 7334719.415 6142011.079 8815246.993 6948032.484 5453870.204 3163737.195 3261547.769 1084025.581 3671728.14 4944617.584 3503548.912 5312177.092 6002705.374 6906831.896 5649499.121 6904546.768 5688833.737 2916845.038 5137634.14 6115977.457 4347223.133 9438238.108 7290272.392 5663840.075 6949313.58 4890877.278 6749909.671 3722144.33 4933537.305 2488070.98 6767657.279 8459118.159 2997726.915 5261601.391 4554261.155 4769199.811 1463059.099 9090151.137 5817463.868 8115510.586 1665158.47 2197256.815 7574282.462 9386074.073 2295582.045 4587442.393 4103556.362 10348021.09 7140741.977 10044728.37 10740234.16 6147414.578 5531989.903 3098223.343 5044477.38 1834846.561 6768723.174 3751918.444 6621509.302 4755884.973 3641391.646 6540332.612 5170715.443 6267849.48 9547248.222 4597180.931 6723663.409 3081477.317 5217025.545 5317152.6 4546895.554 8389018.506 4585100.665 6815941.589 4044604.532 4440302.524 7055609.962 3600897.253 4693456.908 4331492.123 7686374.121 9788522.557 3054195.651 8409404.691 5183870.9 5729442.459 10796776.47 4981406.799 2738005.034 4840250.777 8937236.848 2411590.674 8632118.229 7829558.971 5968821.93 6635186.607 4502506.195 5251563.404 3594980.61 5069329.14 1892452.86 4212119.752 8364631.198 9260893.61 4760594.01 6164716.965 4095016.039 7915109.331 1360171.412 5072965.937 7471345.411 5963847.25 5999602.847 3683256.075 7497799.099 3677082.769 8105994.614 4230755.89 4253330.029 1374386.797 3453650.605 3887112.042 4879731.194 10577114.17 3227333.107 C15463 (RS)-4-1-Ethyl-2-(4-fluorophenyl)butylphenol M+H Unique NA 273.1673 240.7 3 273.9162_118.9 441640.9779 0 0 0 0 1031315.477 299311.4651 912100.7395 0 1147410.373 0 0 0 726191.7846 0 0 0 535218.812 0 995865.9414 0 0 518054.6652 0 0 0 0 1146196.91 0 555890.5062 0 1055019.967 0 1701781.51 2233477.963 0 625006.6315 909992.8233 798389.3258 1041451.354 745492.3922 879918.6309 731770.7047 0 0 0 0 0 0 354962.0822 0 0 769943.4081 734398.8691 871643.3401 577293.9961 407925.8612 929447.4209 694503.4787 897973.1771 850253.0754 1091908.234 1627981.962 0 1062750.912 842714.6043 662480.3034 942193.4339 976143.96 733452.0433 561080.6192 375101.8223 575895.2761 408895.0178 1058216.542 1588971.684 598409.1859 663021.5208 1199615.557 1163206.613 883444.9634 1397741.901 978701.4454 1862609.213 629390.325 2000219.3 1199727.617 1289669.978 683954.8161 765065.956 1054112.548 1046150.197 1389664.852 1102858.648 0 0 0 171479.2452 0 0 194197.2367 361834.2329 0 625299.9087 986419.1428 525631.3576 872875.3386 1031726.294 0 0 1500292.089 1091470.941 1972675.136 1544264.012 782320.7896 1205781.925 802311.1672 1212191.39 762707.7361 1269170.063 321287.1097 276850.2942 929538.5824 755288.5591 729523.2447 1530072.717 679869.7607 1531223.487 0 0 1699176.83 1115620.594 1467656.085 865038.9505 1293148.247 524201.5305 702023.0652 1183464.792 1545610.397 1265632.937 1027984.536 1541219.287 0 0 0 0 0 0 120750.1537 375133.4721 1271634.618 560278.7564 540180.0139 571906.9959 992169.7041 947877.41 1412808.506 0 1162737.461 1230255.394 1816569.882 0 0 0 0 0 1255786.468 300999.8865 244020.8168 1065169.471 1881579.781 1347993.455 765871.8327 1237431.393 0 0 1482568.613 925853.5965 744629.4664 1188221.089 1206859.105 1279629.547 933697.9609 0 762223.0226 687877.5083 900709.2128 0 0 0 235646.3144 - - - - - 273.9162 118.9 4 273.917_291.5 696749.013 0 0 0 0 604137.0919 494910.8991 607391.5965 0 250717.5147 0 0 0 524250.045 0 0 0 697862.7583 0 546883.2376 0 0 404986.889 0 0 0 0 320714.549 0 310235.2185 0 590367.7816 0 415853.0383 350163.0243 233512.9151 469609.3638 566026.7286 326893.4239 472749.8679 137515.8244 554954.7977 331478.6913 0 0 0 0 0 0 0 0 0 261129.9551 490505.11 467799.103 456282.0657 660082.5371 441390.5656 664733.143 464079.4211 724396.9433 1075087.446 542041.845 0 718360.3517 423624.9151 515124.4195 465471.2455 394167.7931 409219.8602 358181.4305 230465.2957 573311.3677 506342.496 381750.4854 362314.2077 534091.4035 475301.5989 447789.5279 430311.2559 298166.9371 450253.1375 589358.9507 367031.9598 386243.2612 441210.2926 476972.5911 327361.678 383032.8323 245577.9405 497812.006 300144.4664 378982.1633 394499.8749 0 0 0 209309.7233 0 0 548535.8706 627145.338 562756.8605 476484.7786 199678.0111 323199.162 464923.7977 390163.52 254828.3928 486945.3813 484637.1274 885868.9205 533155.775 583990.1954 636119.0586 340478.8576 299574.8671 313096.0043 389679.0691 389525.4429 492852.4711 526704.2877 471167.6052 360586.0068 123242.0698 371796.6548 498797.561 505779.8309 0 0 609969.6855 440804.8915 639233.8501 469273.695 870506.0977 411756.5352 432759.4308 460359.5147 400730.4011 270482.2111 341350.6253 398662.1373 0 0 0 0 0 0 448736.1283 496718.2765 507858.5381 440618.6165 381746.3497 428969.6553 535739.287 421845.2726 662396.0947 0 555787.2923 409537.1377 526443.2231 0 0 0 0 0 577529.6683 535726.0194 480774.493 364275.3349 448147.1759 414463.9513 474996.9345 254176.9894 296760.0295 0 419117.3226 454432.1396 1402236.027 317964.0965 328277.5596 249806.7682 301957.6964 0 521242.6438 377613.1657 374136.5666 0 0 0 294437.7124 - - - - - 273.917 291.5 4 273.9548_160.6 0 0 0 0 6645802.027 6702987.257 0 10098763.95 4195995.069 8573855.013 8142771.34 7234986.535 13143997.13 11065228.3 13132920.94 7131278.501 12368882.43 13453277.95 10877455.47 13253719.77 10470506.85 8366905.402 12611585.37 11027972.8 7797748.786 8998741.933 12331146.69 11218231.34 9937724.865 10099705.37 10297266.71 11595106.69 9265488.083 9945635.182 9537112.903 10771243.43 10868684.12 9924859.618 9251758.455 9615254.817 9523203.957 9162453.777 7695970.475 10080058.01 9248964.093 9285246.485 28061463.83 26131029.86 27905631.9 26138841.54 22181274.41 22949491.1 13392587.39 14243028.09 10534626.13 11964459.62 10103706.57 12079288.48 11394351.72 10283304.08 11826711.45 7903194.806 4906663.025 10326806.54 14227361.78 14757727.56 13288595.95 10719307.14 9055788.772 10698319.98 13349050.42 10847890.37 11498603.67 12391830.96 9688436.898 9738867.46 9329729.219 9311947.699 9880484.127 9860178.743 9360585.422 11444483.06 11235930.97 8830672.487 6958410.329 7227175.95 6548724.555 8675772.393 10558538.23 9204597.419 9197912.989 6460363.647 7662681.562 8737890.503 21185379.69 19514779.6 18253483.57 23801876.18 23418587.45 22391483.86 11566206.81 13548207.62 8581209.131 10364645.22 10357052.64 11246256.57 10339855.76 9660968.262 7258615.409 6880930.299 9233559.957 11904977.05 7094590.439 8654322.814 8688155.353 10259244.82 9180598.256 8618773.98 6594944.418 8130043.634 9484559.941 11607963 10504643.77 10964854.49 22003005.88 6831140.976 9036994.071 9218192.304 7741172.758 14546935.01 7217579.753 11704937.35 12334768.08 13197507.9 11197119.07 10006996.58 7868918.492 9683049.521 7683381.212 9204071.188 7501328.911 6623766.764 22485155.73 19370394.16 22017835.07 23117581.45 24238373.94 21851961.69 9950329.569 11434231.52 8989045.087 11194461.15 10222850.32 9438788.103 8991137.218 9826250.702 10427110.35 8809634.356 11352974.96 9846695.91 8252224.4 7708097.129 6772073.832 7643669.313 6340628.008 8892581.669 8288530.407 12721071.16 11558060.92 7651658.376 8559817.366 9467065.217 12235274.39 7685617.528 7794116.565 11568395.6 9031440.689 10089187.97 20670417.12 9846224.131 9439095.624 10117248.96 10248264.34 8461133.992 7262903.016 9153762.117 9290499.983 20391867.3 18602592.64 19794435.45 9876451.039 C11510 246-Trichloroanisole M+ACN+Na Unique InChIKey=WCVOGSZTONGSQY-UHFFFAOYSA-N 273.9548 160.6 4 273.9549_291.9 2973535.972 0 1811399.682 3360219.924 1899376.012 1780577.083 3133416.692 2324991.835 1793221.355 1669370.224 1895391.329 1734028.213 1973284.092 1578362.126 2563698.513 1224177.026 2097829.91 2201006.752 1747333.312 2071224.921 1963221.362 1216277.984 2450335.408 1961707.339 1912429.952 1866173.543 2224325.838 2121443.317 1715147.757 2092635.571 1771111.925 1701346.294 1795642.527 1963035.691 1993377.553 2056857.885 1853648.339 1467907.256 1945346.287 1754816.36 1782072.502 852247.0813 1331624.315 1311456.437 1630105.336 1707551.594 2031115.767 1063394.739 2163350.77 1772038.72 2174324.957 1987543.079 2762437.01 3093505.038 1595146.848 2186390.316 1756378.576 2007677.695 2207612.608 1923059.594 2861216.718 1711407.107 1412369.594 1596045.8 2352545.225 2732843.707 2447538.526 1956272.914 1930665.822 1617231.779 2584626.922 1882922.655 2335470.081 3256149.381 2229044.934 1764366.344 1834210.809 2392477.585 2087025.855 1778725.709 1891036.921 1809129.143 1547587.801 1496430.56 1325215.742 1061258.328 1368505.576 1801946.051 2284651.076 1446345.651 1647555.769 1546746.984 1477694.919 1330694.013 2619355.828 2642038.81 2525678.99 3646068.504 2031787.636 2815488.112 3276350.833 3382038.974 1545682.757 2197011.952 1849746.887 1414355.896 1710375.622 1582907.377 1653209.739 1576496.886 1388057.969 2039616.735 1074357.999 1659189.622 2188314.502 2108835.118 2033415.388 1961705.766 1451538.687 1728757.55 2426319.774 2410343.807 2113453.136 1684084.828 1983968.683 1357160.506 1859885.644 1215655.654 1312476.436 1596855.139 1372031.742 1932600.776 1282809.839 2077038.501 1274705.773 1992302.321 1771137.8 1848458.952 1502617.036 1711104.544 1909870.61 1726945.297 1858041.614 2584531.137 2369704.798 2469270.481 1264508.451 2119724.332 2768482.259 2782164.387 1335780.365 2545886.14 2325443.194 1939369.046 1431311.018 1758545.64 1426628.899 1292529.472 1857630.487 1782527.639 1430172.157 1259931.439 1085791.132 1529254.27 1215174.722 1331763.822 1678216.608 2791313.55 2778252.647 1421059.144 1636000.38 2035265.447 2842064.399 1783187.139 1430941.321 1522626.155 1663003.747 2358972.608 3047247.399 1996350.671 1692772.702 2088700.169 1778357.992 1788222.247 1234892.296 1992636.083 2336923.544 2039403.805 2123637.894 2250088.514 2325453.827 C11510 246-Trichloroanisole M+ACN+Na Unique InChIKey=WCVOGSZTONGSQY-UHFFFAOYSA-N 273.9549 291.9 4 273.962_71.1 4588134.572 7564388.225 6290154.938 6549676.438 1393176.692 1384556.999 927822.1054 0 120603.6462 2040993.33 0 2517004.21 0 499595.1031 0 154579.9905 0 253005.3941 333684.8765 0 0 230297.2893 197423.5348 0 1284542.6 1436634.302 0 225764.0378 0 0 0 2351864.048 217385.8918 174876.4616 160793.0824 0 0 436860.3152 0 0 0 2343100.803 347237.4871 241418.6669 1353015.728 1308804.872 6800706.7 6992173.807 9123221.037 7842236.265 5146245.602 5194190.005 65566.55553 48592.3779 0 0 0 0 0 0 0 0 534229.676 0 0 0 0 0 0 0 0 0 72015.57953 102561.989 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1844185.01 723430.3496 769441.1872 4914085.478 4694521.754 7519637.258 7097060.18 6155999.607 5727646.671 136102.0073 120975.7577 0 0 0 0 0 0 0 0 0 0 0 232522.3397 0 0 0 2517776.751 0 0 90034.66818 115996.0483 0 0 555224.3366 316763.5884 0 0 480782.7099 0 0 0 0 0 0 0 0 0 0 0 886969.5994 813686.553 5367242.504 5192277.64 7490145.493 5901001.442 5687102.698 5578551.419 103648.5957 98674.45363 296639.2036 0 499855.5994 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108080.0792 156945.7686 0 111563.6252 192063.8773 0 957894.4721 565929.6045 0 0 0 585888.0882 0 245224.3564 183314.4502 180487.1027 0 0 788145.9128 716142.1101 5194402.963 5212055.49 7954703.322 7273651.304 C03918;C04625;C07095 24-Dichloro-ciscis-muconate;24-Dichloro-25-dihydro-5-oxofuran-2-acetate;35-Dichloro-25-dihydro-2-oxofuran-5-acetate;25-Dichloro-ciscis-muconate M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple NA;NA;NA 273.962 71.1 4;4;4 273.9731_92.6 0 0 0 1723976.288 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1054049.278 294564.9841 1197581.022 1349415.253 1368167.44 439985.8583 523405.6794 0 0 0 974670.6134 0 0 417178.6108 0 0 0 0 0 0 0 0 0 0 1692288.609 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398478.8705 385949.0296 1648431.852 1685092.406 541937.4088 809970.3112 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 657951.406 2606673.663 1268028.511 870472.0378 627341.1479 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1057958.577 928652.6605 2688382.212 0 C14326 Dimethoate M+2Na-H Unique NA 273.9731 92.6 4 273.9879_15.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102055.415 0 134182.912 128225.0417 118426.0758 0 128879.132 0 0 144638.8833 0 135826.1546 0 81899.77572 111685.3012 124022.4656 96099.18449 0 115509.8167 100823.2109 87871.85749 111497.0908 110429.4113 92030.70607 92723.42237 99896.55249 0 177468.9353 0 0 0 123162.6738 90714.14426 0 0 0 104067.9727 105127.8177 93735.71373 0 116222.2104 126553.194 87831.95616 95517.0623 0 0 0 0 0 0 117278.244 117272.6343 0 0 0 116813.0402 0 132108.87 0 0 0 0 0 0 0 0 124950.8015 0 0 106412.3687 0 117004.5711 0 0 0 0 0 0 0 0 0 0 0 106803.6448 0 115326.3713 0 0 116340.6239 101827.9473 0 0 0 0 0 0 0 0 157203.6578 225151.3853 221432.4707 153581.9107 0 227315.0558 157917.1606 0 0 0 0 0 0 0 0 0 0 0 0 0 253033.3584 256758.4872 0 0 0 0 0 0 157300.2603 0 0 219761.4165 234426.3571 0 0 207243.7636 205972.1129 206787.8675 203132.7896 253299.4391 205940.4769 0 159997.2219 - - - - - 273.9879 15.3 4 273.9913_100.4 0 0 0 0 0 516120.2878 1255556.925 723404.2276 3245733.138 2337726.341 3084149.859 0 0 806029.5564 1820350.455 2197639.294 2208402.194 1313795.262 2861803.056 1126818.098 3494553.969 473339.5072 1786545.03 0 2023617.124 1243090.929 1520066.26 0 0 2896213.737 1102666.757 2311723.168 0 2419692.653 1986079.583 344662.9529 0 2606130.418 1713051.635 1931702.387 2506289.556 2199965.79 0 2200474.501 2324200.811 1411916.676 0 0 0 0 0 0 484647.1228 750718.7611 1680357.35 996401.5845 528413.2617 1200312.819 716978.1769 1783697.683 0 254210.9036 0 1193623.303 1148549.569 1261798.057 462082.5024 0 6413476.716 1081964.855 165145.0746 3701268.967 447747.089 197669.6735 297001.2578 2418370.307 300900.4666 2596212.153 1260538.109 1163395.593 817683.4243 4319120.666 651019.262 1701775 330277.1592 3555600.753 1525956.441 1827449.085 158020.103 2873093.313 2126953.812 1565611.66 193279.5022 579162.9042 0 0 0 0 0 0 0 0 988383.0047 1530379.536 2003317.205 1661750.037 1708181.657 2775263.967 1836738.483 2399829.426 2482841.992 1005595.938 3706973.859 925279.348 473265.4552 932825.5122 1040760.599 953553.556 404238.3258 710350.0472 0 121477.6388 737385.0959 378784.1391 2642106.919 4584144.299 644745.1379 2363045.247 5079053.065 4447777.927 3874254.737 1737165.09 4095307.427 1521217.171 2794849.636 2562685.333 865464.346 940805.9807 888285.4454 496297.7209 688358.1791 646299.7484 0 0 0 0 0 0 0 534039.7373 1199597.407 0 818729.0929 893781.7315 1546152.568 1092812.529 676725.6904 0 1032734.604 1681814.663 552649.1593 3024377.03 661403.8316 756160.0988 0 1341535.928 774265.6717 634368.3759 582735.1454 2293429.701 0 1534582.204 849243.5423 1474797.047 0 6549646.07 2516326.907 948658.6532 1950538.167 595564.8231 0 1058007.143 1876175.371 3062068.704 2013564.667 992146.6314 738936.5401 0 0 0 0 C18931 Pyridinitril M+H Unique NA 273.9913 100.4 3 274.0405_124.6 411820.3646 298596.0685 3582224.464 2980477.155 6550844.637 6601813.893 581437.1239 1405878.431 2471518.167 2698958.091 4366847.381 2945634.945 3430132.667 2057112.96 1356614.994 3484615.047 2009870.904 676087.3198 2266254.657 1125315.972 2764673.733 4252515.17 886658.3166 1051768.032 7696508.541 8111686.366 898752.8463 2943063.219 2431090.332 1272116.352 1688214.761 1443198.971 4398743.528 1883032.187 3240351.492 2713540.333 1914016.917 1911920.367 720682.5883 1248642.104 1239730.471 3726504.885 6236977.007 2673620.027 10404939.68 9863967.098 4794795.075 3752955.501 360225.1627 0 4001899.309 3734729.485 241305.2814 448029.8227 2670637.379 925711.5786 0 0 668691.1556 301017.8854 0 0 4415031.863 0 2241472.445 0 0 2252130.552 1088231.645 1028460.752 720285.2986 1756484.392 547211.6918 330132.8537 711199.942 5529217.781 1401398.781 845671.5577 1871054.279 3089832.372 1120996.583 0 7432766.391 4272257.027 2583699.792 0 3963051.089 1239976.319 1742816.084 4765594.932 866796.3013 3668164.533 8863167.091 9179132.466 4201317.906 3663432.857 0 0 2965663.648 3051717.556 253044.3696 0 11108491.77 1109430.917 2260582.196 1906526.666 0 0 3115493.734 1984691.368 4261384.575 831666.8774 5068422.737 3812713.388 900006.9668 0 1265114.395 3349614.673 2892093.956 3448542.829 170111.2519 0 1503986.62 1931696.438 2888917.823 6315648.343 900006.1762 2599312.595 6370255.585 3486924.702 4359874.208 2863885.617 3343912.287 721677.3353 3063012.698 1699910.952 1022269.896 1599253.475 5867206.959 2076894.619 7645233.613 7150492.161 2915280.358 2365398.795 0 0 3186596.273 3228641.386 0 0 8135625.527 0 208566.0464 365009.1078 2103243.664 2495442.113 2360697.492 6034083.236 1593415.877 2119742 6297911.34 4763679.054 9805360.709 4349782.362 2836342.411 3577166.216 3230140.589 0 0 5956549.021 4906775.932 3015603.88 0 5476121.078 5833684.099 4713265.129 4528508.092 1841619.425 3134225.263 4233265.502 1585372.49 3142177.192 2597470.943 3500159.265 3012940.162 5738931.119 5570022.158 3636988.107 3312348.433 0 0 C00688;C11585;C11907;C11908;C11926;C19115;C19960 dTDP-4-dehydro-beta-L-rhamnose;dTDP-4-dehydro-6-deoxy-beta-L-mannose;dTDP-4-oxo-6-deoxy-L-mannose;dTDP-4-oxo-L-rhamnose;4-Methylumbelliferone sulfate;4-Methylumbelliferyl sulfate;dTDP-4-oxo-6-deoxy-D-glucose;dTDP-4-dehydro-6-deoxy-D-glucose;dTDP-4-dehydro-6-deoxy-alpha-D-glucose;dTDP-4-dehydro-6-deoxy-alpha-D-glucopyranose;dTDP-4-oxo-6-deoxy-alpha-D-glucose;dTDP-4-dehydro-6-deoxy-alpha-D-galactose;dTDP-4-dehydro-6-deoxy-D-galactose;dTDP-6-deoxy-D-xylo-hexos-4-ulose;dTDP-6-deoxy-D-xylo-4-hexulose;46-Dideoxy-4-oxo-dTDP-D-glucose;36-Dideoxy-3-oxo-dTDP-D-glucose;dTDP-3-oxo-6-deoxy-D-glucose;dTDP-3-oxo-6-deoxy-alpha-D-glucose;dTDP-3-dehydro-6-deoxy-alpha-D-glucopyranose;dTDP-6-deoxy-D-ribo-hexos-3-ulose;dTDP-4-oxo-6-deoxy-D-allose;dTDP-4-dehydro-6-deoxy-alpha-D-allose;dTDP-4-dehydro-6-deoxy-alpha-D-gulose;Chlorfenprop-methyl;dTDP-3-dehydro-6-deoxy-alpha-D-galactopyranose;dTDP-6-deoxy-D-xylo-hexos-3-ulose;dTDP-6-deoxy-D-xylo-hex-3-ulose M+2H;M+NH4;M+2H;M+2H;M+2H;M+ACN+H;M+2H Multiple NA;NA;InChIKey=PSXWNITXWWECNY-SRPWTXKTSA-N;NA;NA;NA;NA 274.0405 124.6 4;4;4;4;4;4;4 274.0516_49.4 0 0 0 0 843504.8183 683856.4816 813854.5669 559673.7342 1336593.516 2237575.772 1070931.945 2093620.551 2336134.556 742256.4343 1277682.109 1097144.997 791335.9489 695960.3749 418786.7797 354828.4911 1131158.953 1140864.778 1130291.542 998795.0118 669039.351 734234.2158 584181.1634 1017337.398 477914.6346 732366.1422 1704747.464 740890.3142 6105248.698 1185667.491 206327.416 1453207.565 4205741.592 765210.7276 565008.9023 502091.8313 373656.6151 1457864.192 816798.3876 732930.4343 843703.4213 707895.3282 0 0 0 0 0 0 593697.0023 479272.7813 1190341.191 513919.0648 561954.478 578839.2109 678535.421 2624826.018 0 740857.2398 913967.5071 548837.3758 435514.3713 417573.014 1021105.799 861944.3797 1698475.067 1981681.726 409647.7718 3643708.879 479931.9129 449703.2816 1630009.451 980611.4006 927857.0591 803117.0452 924413.8797 1185891.573 927458.2877 848320.3023 599107.8269 1993879.816 404955.0553 6378388.304 1114750.752 1074266.903 718780.1674 958856.542 916893.9619 1454669.26 741224.525 762505.3332 0 0 0 0 0 0 238806.6567 105241.0289 947939.3132 1051921.081 4530628.962 100964.6059 1691907.04 752480.6106 793094.2837 2857701.426 901861.1024 0 2146495.247 916979.1959 1616718.536 679675.7438 1230262.24 0 691090.2378 503563.1641 229366.922 225693.4451 403501.2858 1486276.277 1563797.061 662027.3511 654620.1519 487354.7309 2156466.819 3334491.479 1024054.704 1892497.203 3758947.694 1470010.562 2461955.021 602799.8804 1421977.344 331088.5068 215282.1328 322678.3728 452460.897 494044.9132 0 0 0 0 0 0 226178.6914 359689.9524 580277.2318 0 0 788232.4461 1244799.552 590813.4937 0 760466.0727 1503942.616 1924844.173 1449321.337 1571202.639 448301.7271 0 0 1860475.342 230989.8163 138021.3784 111970.4472 2597861.016 1240388.506 368336.1749 261155.3915 1531371.244 1228786.851 4399847.378 1404877.585 753887.9852 1444381.093 2105774.019 2080469.181 2477268.046 1921101.622 797645.4336 2167943.37 472163.6729 515976.4581 0 0 0 0 C00818;C00879;C12649;C15433;C15466;C18428 D-Glucarate;D-Glucaric acid;L-Gularic acid;D-Saccharic acid;D-Glucosaccharic acid;Glucaric acid;Glucarate;D-Galactarate;D-Mucic acid;D-Galactaric acid;Galactaric acid;Galactarate;Mucic acid;Citric acid monohydrate;1-(6-Oxo-6H-dibenzobdpyran-3-yl)-1H-pyrrole-25-dione;N-(6-Oxo-6H-dibenzobdpyran-3-yl)maleamic acid;Diuron M+ACN+Na;M+ACN+Na;M+ACN+Na;M+H-H2O;M+H-2H2O;M+ACN+H Multiple InChIKey=DSLZVSRJTYRBFB-LLEIAEIESA-N;InChIKey=DSLZVSRJTYRBFB-DUHBMQHGSA-N;NA;NA;NA;NA 274.0516 49.4 4;4;4;4;4;4 274.0922_64 0 0 0 0 4299301.464 2868067.051 4779968.713 2634979.369 3638181.045 3511593.175 1472602.43 12993808.59 6027420.364 2709626.806 3161078.848 4761612.184 5007348.288 1729416.819 5960932.436 2646753.862 2938100.154 1129716.345 2197191.428 5831773.421 3895226.635 4465797.804 3656246.974 7397527.797 1790292.245 4335663.34 4231061.892 3031777.137 4221382.414 2290492.856 1516016.555 10543611.5 9449636.467 4502618.771 925871.7937 2107442.51 2194916.563 2583110.166 1152370.341 2108701.223 2510045.172 3485810.263 0 0 0 0 0 0 6146295.399 2012913.374 2383285.985 4159069.084 2378547.16 4008665.307 4208296.936 8542441.156 1880560.165 2362383.497 6233230.736 1993466.525 1377117.887 1605505.218 1256006.807 6665267.426 5768342.245 7558373.816 1000868.001 4910344.152 2452359.027 3437422.917 7057444.937 1772873.978 3413042.013 1618445.516 2571414.869 5063677.291 3376193.814 1308555.407 4853949.865 6364446.423 1391371.459 8102871.687 6243955.811 1585505.142 1434128.466 4547203.825 1435267.379 3648962.124 4214857.28 2857317.778 0 0 0 0 0 0 2661976.478 2707913.173 9410823.109 4602593.249 5120598.869 1415934.09 4305169.475 2570481.835 4472587.849 15693527.56 3192937.826 1978648.134 4885625.279 4260100.845 3159150.603 2636118.931 4925041.188 3011356.056 2312377.136 2193818.309 1878172.043 1890279.967 2982786.15 5630799.459 4229911.558 2583712.612 3769375.397 2161254.206 2962930.199 4820330.191 2322921.307 2151786.532 5506344.11 2578270.038 3830559.539 2164799.949 2062164.684 2097057.247 1446688.237 2395290.368 7319064.865 2855846.103 0 0 0 0 0 0 1158217.802 1140417.985 4851437.996 3695597.74 2643309.013 2052639.448 2935093.378 2120385.141 4320397.559 3404663.213 4245551.031 5909775.221 4270135.657 1910774.732 6078675.843 5687048.378 1212639.93 8374277.069 4854597.784 1279129.4 1092611.534 7676892.015 3053763.144 3626249.215 2485547.583 6799348.986 2248523.614 7119807.306 2971446.93 4450858.029 3055200.085 4491689.685 3189592.335 4100070.561 3376283.505 2213064.849 6266902.191 5006794.947 4665919.177 0 0 0 0 C10849 Brugine M+H Unique NA 274.0922 64 3 274.0923_257 0 0 0 0 758846.1769 1147439.121 0 0 4855544.831 0 285079.0415 506115.5193 773130.4208 584032.9893 50013.02457 180738.5805 296960.5328 0 505340.8374 639011.7148 434582.4333 425492.493 344690.9182 346838.9659 1016840.007 1022005.524 285841.3342 220033.4604 200496.9756 1055405.024 447299.0944 405311.4117 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46621465.99 48050062.2 48739470.92 60104950.64 49568047.28 56865258 39738605.46 47831613.19 25902827.48 28273038.07 27079811.93 40529902.62 - - - - - 274.8814 62 4 274.9502_164.5 364777.8095 1642474.008 1755603.819 1972636.38 0 0 922381.2451 0 2172834.66 1039309.532 0 0 1167488.24 1034910.49 1408300.835 0 1571786.653 1796380.864 1798127.288 1627666.041 522588.6271 0 1479445.999 0 618768.9665 611442.3391 2099613.534 957722.3911 0 1932717.991 1456863.582 1433224.899 0 0 1447593.904 1172914.716 0 0 1456224.478 0 1355206.415 0 0 1696056.617 0 1108693.504 1817182.258 1485418.188 2529137.699 3164603.107 1375037.996 1937579.396 1328525.792 1555286.584 991652.8812 1252282.88 874710.0135 1451215.231 1913186.81 1609563.913 1239229.401 1404094.667 0 1510491.631 0 0 1497452.539 1031233.789 3251370.256 1075423.769 1102362.524 0 1230051.204 1021119.695 1010216.461 1709918.083 1553797.002 1510917.178 1252022.203 0 1623885.569 1540397.533 0 1407150.85 0 0 0 512771.8354 1435083.394 1197365.708 1401722.846 1265266.621 964145.5451 949313.7073 913875.8694 1838435.681 1094266.984 1533813.075 1452342.533 1661814.362 809968.6488 1186037.572 0 1695515.503 1775103.646 1647493.882 0 0 0 2391943.263 1951397.084 1177215.827 0 0 0 1508661.534 0 1000221.561 0 1307694.067 692778.1368 1111371.022 1096603.009 440564.7731 2588881.328 1128484.223 1072051.768 1904193.515 1522207.406 2382362.168 915393.7228 1539160.838 2662281.577 1973442.29 1818267.94 932846.208 466189.1574 1384993.03 1263808.66 1258157.875 284536.1088 759652.6421 2291924.115 2203448.165 2722035.425 3515938.825 3214264.521 1480565.1 1079467.892 1411639.825 0 1292351.895 1669824.809 0 1241151.929 964263.2882 2010575.597 1074784.617 1629911.557 941082.2762 917360.9284 885896.0375 0 1515998.089 0 1575576.261 0 1623218.152 679770.1414 739738.1625 958127.3037 1166526.682 1344733.767 1389063.851 0 1740405.442 1412227.233 0 1249836.016 1045451.263 1237854.844 1413238.296 1318129.9 2035898.505 1232140.332 821942.2891 1151035.234 1724631.195 1448598.949 2062468.567 904466.2917 - - - - - 274.9502 164.5 4 274.9502_291.5 611683.7218 508874.6573 351129.1518 388245.6749 0 0 737263.701 659426.1823 503189.552 458135.3402 0 0 325146.795 503640.7464 530337.4471 0 595997.5184 543348.8135 420438.7302 469113.085 523199.2307 0 434076.3476 0 60570.72243 268081.4396 596880.7073 585735.5293 0 777421.6918 195334.8218 665550.0585 0 0 405182.1214 691747.8479 0 0 718244.0805 0 694477.3195 290659.5096 0 355241.0061 0 489610.8045 498493.7991 232668.8951 223120.1207 669553.0002 608308.5993 560088.9309 679749.7258 554844.0697 764253.8657 579978.4721 511272.2265 333558.7066 547683.3196 533753.8311 491303.1787 593206.3881 0 187628.6994 0 0 412745.1043 382919.8106 1087499.86 603102.3872 616938.5658 0 498928.4537 502414.9668 421526.7223 480216.0524 549218.9754 457063.4264 302664.1224 0 540053.2594 316150.4349 0 517170.4408 0 0 0 251754.1114 304712.1543 392845.6248 482025.7485 68420.0984 421904.5628 346108.9758 493142.5057 226875.7131 438064.2859 538750.2023 301190.92 432981.5614 439817.9137 475339.6494 0 396589.7968 434549.4858 376551.0452 0 0 0 456577.4922 904841.8393 585564.8474 0 0 0 317449.2236 0 346185.3826 0 326329.9276 491615.5984 506601.2688 253976.7315 332196.1401 438813.5634 586167.4936 371961.427 315302.0601 277297.8974 378700.5493 320787.8151 909356.1941 845371.9839 670397.5194 631027.9948 473373.0817 379995.1493 679654.3596 302395.8523 504609.1332 498783.2531 644997.7913 547287.0001 696319.0488 690678.9861 666001.0369 520108.5003 432673.1118 683821.8926 561396.9022 0 323442.0891 432335.6401 0 296612.5862 254351.0571 447775.2217 417867.1711 692318.4559 503568.8618 447867.3968 294829.8626 0 0 0 529765.2275 0 435838.294 491692.3768 537805.1127 409500.7275 504764.116 660552.1284 410267.0065 0 220335.9256 450563.8124 0 1078396.477 576440.0804 322986.7541 397355.9441 505371.2293 690402.4226 228580.3086 403092.1233 400239.5641 633435.1869 373070.239 323328.5911 569277.2858 - - - - - 274.9502 291.5 4 274.9535_79.2 0 0 10836059.6 17020307.35 729833.0213 1432588.324 0 0 0 692919.8146 3413314.18 0 0 863694.1247 563764.323 0 0 0 1385694.885 0 0 259732.2311 0 0 460851.0968 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1649196.557 823087.6719 1426009.552 1188995.276 2796052.058 21461593.72 21451001.03 792943.0714 0 7491461.823 8332756.894 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178219.9922 0 6270010.542 7624391.19 0 0 3225422.557 3555625.092 0 0 0 0 0 0 0 0 0 26451682.33 0 0 0 0 0 0 0 0 0 1828554.708 0 0 0 0 0 0 0 0 0 0 1846423.678 0 0 0 0 0 0 0 1971703.512 0 1898185.8 1844932.724 2340928.196 3193814.761 0 0 16460791.23 14684040.54 0 0 1057272.158 0 0 0 0 0 0 3726453.125 0 0 1732701.824 0 3746206.774 3109007.192 0 0 0 0 0 0 0 0 0 0 0 6079102.331 752864.9989 0 2374880.383 0 0 0 0 0 0 428114.7074 0 11177610.75 15304191.25 0 0 - - - - - 274.9535 79.2 4 274.9638_77.2 227097.8542 267350.8981 250387.2721 223960.8446 0 0 0 718216.9918 0 0 0 0 2184258.857 390570.267 470474.9634 0 1137868.583 812430.1355 407474.665 448593.3479 0 0 412991.5607 0 0 0 0 832087.3209 0 0 0 0 1030225.885 0 0 0 0 0 210600.5965 0 0 0 0 0 0 407060.8978 267931.4423 310393.4534 319287.584 0 0 0 0 0 0 0 250634.2335 0 1515917.569 890196.5973 265177.5984 687555.3506 436074.1263 512753.6425 452320.4147 0 476488.972 424609.1869 925441.0086 792677.7578 384693.6744 0 127071.3785 152615.2303 917406.8309 849887.4317 328766.6951 715940.9377 1206447.462 0 1338655.945 184832.499 1215314.208 481821.9752 0 0 0 0 199037.6461 425594.1502 0 197656.7459 105886.7783 166914.4306 119373.9652 0 259802.8631 288583.4205 212571.8764 0 0 148701.2113 0 324934.1181 181547.4763 0 0 0 0 407164.5637 0 0 0 0 0 0 0 0 0 0 249547.1217 0 247759.4701 499013.4118 1594598.842 0 0 308114.4 0 1322931.092 250237.8053 738096.5376 442985.8695 579493.1685 0 0 0 0 0 0 0 0 0 736233.8914 0 187812.3581 129818.2125 259646.4406 0 0 1792766.175 0 0 0 0 0 1010061.133 631001.3628 471046.2938 0 492683.2217 0 811897.6624 0 0 0 0 0 0 432210.8392 1278801.991 0 0 0 985826.4419 0 0 0 89606.90531 0 83911.80834 0 611705.7526 0 1083894.235 0 0 0 0 220839.85 249167.3141 C18935 Anilazine M+H Unique NA 274.9638 77.2 3 274.9756_71.6 2502045.801 1733332.536 1104613.869 1132814.558 0 0 0 0 0 0 0 459780.4241 0 0 687296.7377 0 0 0 0 0 0 2412183.967 0 643753.9768 0 0 0 0 1036014.866 0 0 515320.0703 490255.9226 0 0 0 0 0 0 0 0 0 0 0 0 0 1160862.288 1041079.393 1325514.056 0 1366085.419 1828955.853 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1025722.505 940918.6718 1278830.837 1295282.314 1541198.901 1671978.708 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 853063.5282 742936.8486 1099036.222 912193.8066 933343.7214 886637.331 0 0 0 0 0 0 0 0 0 0 0 0 0 1345521.27 0 0 0 0 0 0 0 1165488.186 1197021.221 0 0 0 935218.4062 1252634.618 0 0 0 0 0 0 0 0 0 0 0 879878.1509 886866.9098 1013732.099 2005909.543 - - - - - 274.9756 71.6 4 275.0017_76.9 1880002.59 1208515.249 513059.604 591280.9128 1177594.878 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 679212.2608 0 0 0 0 566369.4552 840707.9409 829594.0739 2697651.823 1096062.633 909868.5935 0 0 0 0 436316.6761 0 0 0 379952.7416 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 501456.5276 0 0 0 0 0 0 0 0 0 0 0 975556.4118 0 221756.9076 0 0 429222.0754 600301.5658 676913.315 944766.674 951448.3827 1290965.586 1382277.832 0 0 0 0 0 0 0 535070.6429 0 0 0 0 0 0 0 0 0 0 0 820211.8581 0 0 0 0 0 0 0 0 0 0 961547.129 0 0 0 0 0 0 0 0 0 727766.271 0 573768.565 528411.3247 970174.7834 722020.9827 651646.1014 613890.1825 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1095492.975 0 0 0 0 0 0 0 0 662040.3331 0 0 0 0 0 0 296483.975 0 619986.6927 559556.8348 713878.2674 0 - - - - - 275.0017 76.9 4 275.0083_86.5 0 0 0 0 0 187667.234 303600.6869 335263.0297 615981.3209 177131.7748 0 552955.878 421222.6628 269694.0231 488937.6229 436657.0806 634750.5255 485927.4917 165577.8051 405708.1519 775133.3706 0 830710.5806 753187.2813 173150.675 122873.1748 215833.4617 440730.9799 364805.5458 291227.6542 248414.6627 279670.4008 521066.5332 1979623.008 0 499600.7171 1631848.776 536272.3786 684810.3037 487056.7906 490618.2938 357258.8025 117684.3962 164762.0259 403388.7348 462062.4508 0 0 0 0 0 0 178259.6231 231573.7068 747872.0151 557028.0395 384884.1658 0 546257.7746 1066175.75 521466.8357 673773.5283 338206.5518 525518.7721 442648.6107 0 556981.1255 397238.0868 915698.5652 687197.253 470970.3419 533967.6896 310447.238 288143.7027 937754.7359 352854.4423 400793.3679 595248.0685 582902.127 468248.2309 263750.9135 395829.8421 549724.4558 554187.199 0 491457.5773 409305.9839 0 719762.4286 223791.7656 495621.5019 301128.6923 130940.6222 126976.4603 0 0 0 0 0 0 202685.9157 290278.6961 0 878549.5923 777502.0938 354667.535 0 338970.1337 0 928991.5987 418836.5517 185242.9165 253970.2054 0 0 594499.8667 322266.1347 125726.8943 1133199.761 522795.0369 357088.8927 316279.2947 689249.5707 626243.4574 0 359246.2428 501763.3582 426323.4847 157942.9922 348993.5825 283256.2617 736358.8963 483963.0099 236748.9616 999292.7148 212980.5521 450033.3486 188154.1794 1211077.837 335116.618 0 0 0 0 0 0 0 0 0 0 0 637692.8205 0 456594.178 284387.3628 186487.7146 0 1087174.881 537924.6871 601526.4132 1277800.146 0 0 0 0 265262.1115 0 302246.695 255002.7815 0 0 762507.2226 505570.5199 365493.2865 428313.5533 351050.0592 0 310801.7461 0 345270.1981 516244.9554 403935.9412 295666.6082 382257.4334 0 198435.4126 0 0 0 0 0 C03126 L-Iduronate 2-sulfate M+H Unique NA 275.0083 86.5 3 275.0099_170.9 0 0 0 0 553218.1236 656205.1534 8159.819182 197976.902 1891408.497 468671.0239 0 403798.3995 0 356957.0464 476569.6969 340061.0003 384488.7528 147832.5646 760774.2779 156923.0766 358122.3346 0 283897.2015 484273.6634 572164.3465 319404.0024 0 609460.0297 600336.3643 563265.7312 272345.3255 91102.48779 1079332.453 0 0 659377.3502 0 0 320605.3941 0 275203.1263 899455.0885 805373.6979 1375155.357 1379230.143 1050562.127 0 0 0 0 0 0 353106.1966 0 0 297414.6831 259728.1635 0 0 442608.2777 0 212055.9053 688336.2402 368663.4237 950876.2603 0 264766.2334 0 191297.013 0 774075.114 482692.9977 192189.9818 189963.3383 316799.066 1293973.007 361354.5369 270446.1006 451032.5408 548298.5966 189369.3098 242224.7421 1042398.243 642146.0997 0 0 816120.9239 0 191744.3963 762308.5742 522646.225 0 1040308.229 901789.4285 0 0 0 0 0 0 0 0 0 0 419613.662 0 0 393968.4058 0 1200431.747 297854.2239 0 807698.0339 0 0 533074.0351 412297.4183 942340.3941 0 840756.9102 0 0 465189.3557 678373.6274 611199.8328 730263.3061 682020.1434 1157517.672 873747.8494 1076234.316 2046084.142 229928.0275 393592.1105 293430.9622 747493.4384 316553.4929 382498.5722 0 969636.3296 705351.0141 690095.0164 0 0 0 0 0 0 0 0 0 0 0 0 0 474848.8174 294449.7907 0 587043.4781 451891.0278 213664.3491 357591.0657 574360.1032 219418.3227 173851.0829 548157.8607 441306.5275 711545.3536 0 0 613698.9673 2069216.943 764880.5302 176099.0594 0 804184.0388 1084204.185 1618032.383 1012759.279 543278.7925 1489523.012 749526.6508 675958.3816 406317.992 465948.9229 683685.8914 586667.0282 0 0 0 0 0 C07644;C16554 4-Ketocyclophosphamide;4-Ketoifosfamide M+H;M+H Multiple InChIKey=VBMZHOCORXMDJU-UHFFFAOYNA-N;InChIKey=PEZLCTIXHCOEOG-UHFFFAOYNA-N 275.0099 170.9 3;3 275.0462_49.2 0 0 0 0 557135.6163 0 644543.4383 550103.3925 587486.2786 1896587.524 953243.6794 2090609.386 2248483.31 475900.8249 1113094.09 593772.5483 650504.2344 975894.9325 1579525.104 268963.7144 841923.7324 552089.5648 487589.6715 655577.6343 386012.5665 918480.5352 408168.8434 884587.1249 588648.5826 1848107.199 1643162.243 445040.8 5883381.28 0 0 844412.4303 4116412.894 415173.8613 426120.0298 331772.1422 243035.7897 1955018.937 754493.6899 449469.8049 1034584.73 490682.1692 0 0 0 0 0 0 456236.5516 0 693267.1885 522880.0662 472742.397 585190.7747 817070.4189 1826434.558 694252.9281 568646.837 652227.3332 433513.7935 0 0 932523.2981 956404.2771 1273698.711 1776629.198 0 2610783.669 555325.9656 0 1230616.253 1264813.335 733337.8196 678271.7184 848580.7913 823788.2595 681861.1907 782328.0564 680187.6575 1543359.582 0 5201653.32 703797.3283 3538574.22 607111.4623 612927.6061 699963.5854 1060291.996 659368.0522 764085.5457 0 0 0 0 0 0 340065.6119 0 466468.5982 0 4070804.11 404898.0219 2281223.741 406706.8502 1817738.717 1929508.523 841689.0957 0 1455565.555 0 1204354.667 2631442.257 777443.7309 0 391571.0228 520653.5419 844750.9196 442092.8645 287327.6809 949539.6067 794306.4849 597006.3701 0 720772.0229 1515019.173 1943801.862 772987.5811 1249237.28 2869873.489 874556.1344 2303785.653 343633.5781 1053741.498 0 0 0 258845.128 216941.1893 0 0 0 0 0 0 257716.3903 0 299440.0494 1549133.509 2370801.503 420330.9416 840544.1382 0 0 3377707.227 1020967.159 1402184.518 1163688.999 403732.4347 0 0 0 1597733.623 250106.3704 302765.5734 215424.5824 1639475.367 936642.9159 0 945455.8412 951166.0028 912897.9951 2434387.207 791256.7757 631045.6092 244802.0295 1179706.564 1233446.485 1505266.499 1348038.776 346666.9896 1209470.864 405012.5343 0 0 0 0 0 C03187;C03319;C03442;C07277;C11912;C14423;C14424;C17135;C18743;C19070;C19234;C19235;C19408;C20682 dTDP-6-deoxy-beta-L-talose;dTDP-beta-L-pneumose;dTDP-L-rhamnose;dTDP-6-deoxy-L-mannose;dTDP-6-deoxy-beta-L-mannose;dTDP-beta-L-rhamnose;dTDP-L-dihydrostreptose;dTDP-D-fucose;dTDP-alpha-D-fucopyranose;dTDP-6-deoxy-D-allose;dTDP-6-deoxy-alpha-D-allose;18-Dinitropyrene;16-Dinitropyrene;Filiforminol;Mefluidide;Clofop;37-Dinitrofluoranthene;39-Dinitrofluoranthene;13-Dinitropyrene;dTDP-alpha-D-fucofuranose M+2H;M+2H;M+2H;M+2H;M+2H;M+H-H2O;M+H-H2O;M+H-2H2O;M+H-2H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+2H Multiple NA;InChIKey=ZOSQFDVXNQFKBY-CZRCVJRHSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 275.0462 49.2 4;4;4;4;4;4;4;4;4;4;4;4;4;4 275.0593_66.6 465247.2524 1376866.798 1043798.908 234995.8264 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2942925.14 0 0 0 0 0 2342160.153 0 0 0 0 0 0 0 0 0 0 0 0 1145441.669 1234144.539 1759082.73 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1058987.966 137113.7066 733569.7018 713477.5733 693834.17 411472.7297 0 0 0 0 0 0 0 0 0 4336293.034 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320236.5457 282773.2088 1184118.06 1229719.078 622802.2083 613387.2317 0 0 0 0 0 0 695004.2831 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 658769.1663 1139129.939 952385.2326 1068412.843 - - - - - 275.0593 66.6 4 275.072_96.5 0 0 0 0 774355.3448 209880.8418 0 0 0 0 251500.13 0 0 0 0 0 0 0 0 0 0 0 0 0 553721.7802 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268110.2119 226508.9198 0 0 0 0 0 0 0 0 0 0 0 0 110939.3356 0 0 0 0 0 220486.7179 232314.9183 137254.2389 0 0 0 0 0 0 0 157153.5031 0 0 0 0 189564.8115 159744.7422 765439.6752 199479.2104 221008.2755 391642.4913 375155.1498 0 0 0 0 0 0 548006.2252 181537.129 0 0 0 0 0 887001.7049 0 0 1274170.328 0 0 0 0 0 0 195262.1666 0 461902.649 181625.6325 483430.4428 0 0 0 0 144722.8227 0 0 0 132637.6319 0 0 141380.253 227026.5614 801841.5696 178916.4435 259674.0537 310337.809 179906.669 275296.7006 177499.4943 0 0 0 0 0 0 174158.7407 152124.3065 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 153828.4929 220702.1574 0 0 0 0 0 0 0 0 0 0 0 391437.2866 0 0 282647.5931 0 309338.9775 291549.3585 0 0 0 0 C11188 Neburon;Kloben M+H Unique NA 275.072 96.5 3 275.0954_65.5 0 0 0 0 874012.8812 0 112926.5944 0 1156433.909 0 0 740104.4292 59936.14293 0 0 0 1024961.877 0 0 0 0 0 0 0 340736.26 921651.8262 0 853594.6152 0 180752.13 0 0 178081.0736 0 0 1728545.506 3877823.113 0 0 0 0 0 0 0 434946.5442 929337.0355 0 0 0 0 0 0 0 0 0 0 0 0 0 1810188.966 0 0 0 0 0 0 0 0 847809.5005 0 0 887617.3282 0 0 3947093.819 0 0 0 0 1501887.722 0 0 607719.7911 1017416.159 0 0 0 0 1747845.105 492869.4999 120428.1361 0 377097.2907 370038.6121 0 0 0 0 1056742.472 0 0 399265.2091 0 0 5127953.749 0 0 0 0 4256655.162 363552.703 0 0 0 0 0 353851.6864 2203306.124 0 0 82026.35453 349717.0666 0 0 970297.07 565514.1633 182292.3456 0 0 1053805.772 0 0 772530.8358 0 0 752145.7228 71779.25213 594569.5639 0 138297.0158 600861.7763 735205.1509 0 0 0 0 0 0 941254.0879 0 0 0 398507.1053 824212.8368 554512.9454 1367294.169 0 0 0 3782659.937 0 0 1599005.826 0 0 1016320.807 0 0 280589.6723 935196.9353 0 0 0 729711.2661 0 1580207.958 1398487.038 0 0 856354.0436 1071140.456 283196.8091 0 0 306794.7798 127684.6968 483749.1645 0 0 0 0 C04051;C11087;C14428 5-Amino-4-imidazolecarboxyamide;Orbencarb;Thiobencarb;Benthiocarb;S-4-Chlorobenzyl diethylthiocarbamate 2M+Na;M+NH4;M+NH4 Multiple InChIKey=DVNYTAVYBRSTGK-UHFFFAOYSA-N;NA;NA 275.0954 65.5 4;4;4 275.1099_93.7 983401.6395 0 1184809.23 607310.7126 508366.6995 466427.9415 660112.1444 949447.2728 771986.5783 801362.3968 465816.5992 434155.7319 894608.2748 561573.0369 568181.425 690688.4344 714832.8336 824942.5358 966727.8335 567475.6772 790348.0947 527197.3462 462883.2668 655464.7839 214450.1255 368216.7183 482472.2967 737142.723 0 0 850014.3307 686762.2744 771341.7957 563051.1718 968686.2053 1097137.384 0 656489.241 728437.6143 0 395333.5642 808287.442 517365.6485 563584.7683 626129.7699 375039.1486 675200.251 1545209.159 0 985862.3943 501505.3167 992713.5315 705831.1385 821903.6899 642438.787 800433.5867 685176.9208 692365.4595 580933.2141 639149.4679 980086.5229 0 593966.6694 567451.1943 483891.3947 811045.1622 686180.8398 831026.4182 859092.8813 390434.8687 725558.768 842391.2782 1013922.413 625037.0643 747700.2219 722857.715 947628.5472 697071.1283 782385.8299 716678.1586 707777.7563 696471.3546 452441.2504 613973.2419 876525.4442 0 615437.9234 520293.9297 873723.5851 707348.7547 879732.3693 688774.8726 671047.9464 710194.3426 585910.4612 787084.1339 1054221.866 1012798.472 1076065.012 803914.6958 675711.2769 885053.4452 801317.8465 747913.4986 774115.4164 782418.9066 707737.3937 411863.6053 421933.0038 1220186.555 511375.6662 843677.656 105477.6728 713728.2037 674351.9589 669444.3323 752481.7714 781623.0639 0 591686.8575 835816.4886 850204.4547 569770.7348 673731.396 543123.1112 514343.3732 879808.1563 0 1033387.626 872015.494 936449.7913 621052.6944 559111.8545 900072.123 586000.9373 671780.2704 841640.0532 706492.0393 526525.0111 789297.3223 545575.3387 430679.2397 1188930.908 537243.5162 453778.9776 390079.4905 842706.1391 663914.5581 727116.4278 819948.4115 903242.5259 780965.1876 635215.1692 796486.619 648876.4703 392940.2904 909549.0869 1101235.218 603109.9404 460013.8574 714555.4344 752656.4326 427277.8076 1416183.355 0 866854.8403 886995.9142 784002.8286 742889.2639 654911.3361 461113.0103 0 628056.7358 417815.9865 387888.1132 698380.5819 679989.6076 468812.6895 0 557386.631 465777.6879 764576.0473 0 576108.0276 684440.3273 480997.5657 367887.9183 758752.5 735877.3183 1193062.738 811156.178 C18825 Dikegulac;Diprogulic acid M+H Unique NA 275.1099 93.7 3 275.124_51.2 0 0 0 0 1166861.097 0 0 0 420483.489 0 0 0 1827310.906 0 0 0 1217702.569 0 0 0 0 0 0 0 1458857.198 0 0 0 0 0 0 0 542118.3067 0 0 0 1021027.201 0 0 0 0 0 0 0 1225100.956 0 0 0 0 0 0 0 284639.6781 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3827316.037 0 0 0 184018.6999 1102765.032 998248.4761 1787595.179 1470544.027 600159.2526 0 2173378.987 608176.7069 0 0 0 0 0 0 272120.8063 1519254.877 3053788.789 1515898.077 0 614489.6496 835233.7534 0 0 0 0 0 0 372158.2731 502734.2183 0 1003925.477 0 0 0 0 0 1389167.71 0 0 0 0 0 0 0 468892.4342 0 0 440514.3105 534747.1791 0 0 672587.7072 0 2349621.908 862812.4138 0 2244216.925 0 949323.2899 4735149.373 1103061.954 1824585.686 510385.5424 1602855.323 0 0 1803256.882 1692746.671 397206.024 0 0 0 0 0 0 760750.9571 682566.487 0 0 1584919.106 0 1010894.328 2685550.732 0 0 0 742458.1271 0 3455070.93 0 0 0 0 0 423687.2529 465724.2091 0 0 0 880730.9901 860603.9392 0 1587709.879 838190.1507 0 0 0 0 1777630.02 0 0 997365.1522 479219.1403 521303.6412 0 0 0 0 C00296;C01295;C12113;C19306 Quinate;Quinic acid;Kinic acid;Chinic acid;L-Quinic acid;L-Quinate;(-)-Quinic acid;2D-5-O-Methyl-23546-pentahydroxycyclohexanone;5D-5-O-Methyl-23546-pentahydroxycyclohexanone;D-5-O-Methyl-23546-pentahydroxycyclohexanone;Valiolone;Trp-P-1;3-Amino-14-dimethyl-5H-pyrido43-bindole M+2ACN+H;M+2ACN+H;M+2ACN+H;M+ACN+Na Multiple NA;NA;NA;InChIKey=LVTKHGUGBGNBPL-UHFFFAOYSA-N 275.124 51.2 4;4;4;4 275.147_33.1 0 0 0 0 0 0 0 2400830.034 0 341459.4273 5176227.902 4904162.355 1215366.448 0 1850308.224 3096815.83 0 0 1328413.103 0 0 6359206.366 0 2906472.365 0 0 2095455.639 1153207.468 3739231.242 0 6984019.343 1565370.181 0 1483368.445 8239647.59 0 915513.7346 3766061.965 1270450.051 3763520.631 529704.7878 2605033.918 2787198.007 5190236.157 0 0 0 0 0 0 0 0 891754.9023 895478.1217 2114583.073 0 1060784.601 2256406.896 0 1698223.365 1380456.686 1438158.33 1575236.311 1911482.048 1518503.885 1782663.853 1657923.014 1780046.31 2486793.566 1523007.133 1989730.208 1670224.423 0 0 1736616.38 1771069.752 2208552.908 0 2243510.204 1521744.91 1605215.697 2266570.542 1698637.089 2440477.038 1482418.411 13750276.16 1356328.046 3031896.335 1348664.122 1987220.828 0 2335948.761 0 0 0 0 0 0 0 0 0 0 466123.5081 1293167.096 7351503.513 2237333.789 1878470.31 5652207.628 5089433.238 0 0 0 500429.4696 1285729.465 2708589.78 684022.7795 0 4202953.478 4992418.287 0 0 0 1308760.125 3176602.147 444743.3897 0 610774.7905 0 4354782.901 0 2849287.084 442518.7268 2096263.005 3670329.967 0 0 0 1638807.246 3200319.528 3127499.234 0 0 0 0 0 0 0 0 0 0 1678718.392 504857.7949 0 1018722.345 1298545.431 0 0 0 1651296.434 0 2689600.031 1929826.031 0 0 8324975.453 1821668.573 2631200.384 0 0 2699218.497 185101.0508 536682.1584 1385962.844 6233165.677 2607402.011 7521986.816 1740822.203 2266635.317 7422191.595 0 0 342392.5971 2159199.426 977287.6948 365082.8712 0 0 0 0 0 0 C04337;C18432 N(omega)-Nitro-L-arginine methyl ester;N(G)-Nitro-L-arginine methyl ester;Isouron M+ACN+H;M+ACN+Na Multiple NA;NA 275.147 33.1 4;4 275.1487_272.6 9673333.22 2649678.727 2533890.454 1989567.151 1529145.086 1279907.524 1707512.283 1902084.979 1522092.83 1135966.804 0 2127396.495 1403054.071 1465477.094 1161149.069 1545117.212 1313421.731 1415921.971 1146609.316 1576548.433 1172903.149 1366110.332 1577301.908 0 1387736.414 1326895.56 0 799138.7415 1224440.966 1197767.823 1327913.266 773640.4928 1180856.425 1004038.609 1366967.314 1467362.71 1135256.403 1336291.496 1444678.099 0 1290125.725 0 905923.5669 1148861.383 1281624.701 916076.1921 809867.7236 1628851.94 990522.9905 1328052.943 1231756.388 1273566.419 1336032.047 1054257.895 1281086.132 1144701.244 1233985.945 1297299.066 1029965.559 1214060.739 1336564.317 933627.4347 1132111.694 10442503.52 2369520.16 2043503.879 1635946.202 1327596.736 1449508.874 1199703.941 1262904.205 862334.6787 1496801.786 1514391.653 1467690.359 1199414.191 1273118.703 1311222.653 0 1236779.082 1223535.118 0 1117505.92 0 1347025.935 0 1400753.589 0 1462020.945 938676.3093 1460543.182 1050592.146 1403148.363 1298310.716 1334676.517 1377224.545 1365217.946 2922524.399 2931637.87 2695786.942 2554358.918 2581335.798 2411023.156 2959830.899 0 0 2344966.315 1917063.272 0 1150030.565 0 1485863.854 1206322.738 1851620.51 966225.661 0 2297189.365 0 1766489.57 2639726.209 2574523.62 2179536.279 2054327.571 2005120.5 2616542.969 2289816.056 4132113.428 0 0 1001943.2 1447755.503 1583943.391 1270222.388 1307268.52 1653999.657 2563706.012 3392131.291 1081528.327 2604590.544 2157428.359 2496078.768 1541996.093 1599120.138 1599027.344 1395797.361 1898720.968 2677990.278 2982529.615 2694354.088 2560308.5 0 2910624.706 2759930.796 0 0 2379380.825 2136915.416 1325974.461 1005893.115 2123746.892 0 1601061.347 1437574.25 1336720.257 990494.456 1720751.121 0 2454640.785 2379771.481 924651.8393 1586732.89 0 838044.2317 1832426.415 0 1710415.133 2571256.737 2581078.963 1990419.15 2234928.667 2126578.88 2119828.288 0 1625698.435 1442663.73 1680505.82 2080780.126 2098106.9 2486053.086 2456072.099 2787457.321 C02918;C04337;C07400;C18432 1-Methylnicotinamide;N(1)-Methylnicotinamide;N(omega)-Nitro-L-arginine methyl ester;N(G)-Nitro-L-arginine methyl ester;Pralidoxime;Isouron 2M+H;M+ACN+H;2M+H;M+ACN+Na Multiple InChIKey=LDHMAVIPBRSVRG-UHFFFAOYSA-O;NA;InChIKey=JBKPUQTUERUYQE-UHFFFAOYSA-O;NA 275.1487 272.6 4;4;4;4 275.1603_28.3 0 0 0 0 1985304.564 1548988.909 914953.0134 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1644229.007 2372507.039 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1675515.672 2235576.355 0 0 0 0 0 0 1942068.337 2716179.448 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1528234.574 2099443.125 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2060966.841 1726479.77 0 0 0 0 0 0 1972624.288 2127844.833 0 0 0 0 0 0 0 1916439.532 0 0 0 0 0 0 0 0 0 0 2149989.444 1911738.231 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1736805.099 1696521.985 0 0 340564.5103 0 0 0 1696359.623 2178746.697 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1844506.447 1578754.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2214669.809 1689984.708 470540.1844 0 0 0 C11913 D-Mycinose;6-Deoxy-23-di-O-methyl-D-allo-hexose M+2ACN+H Unique NA 275.1603 28.3 4 275.1854_11.9 2075062.424 25581.24451 0 0 696556.4561 0 822140.8212 0 52540.65045 0 0 0 62882.98477 127864.2266 0 0 78504.50059 0 0 0 97080.60969 59509.06941 0 0 945345.4117 891407.4182 0 0 0 76103.18602 0 0 0 0 75485.60182 0 103537.4149 0 0 0 0 101105.9129 77957.82536 49976.92131 1032520.693 1722662.869 111121.2169 92078.9323 86142.86005 172076.9962 0 0 1873177.461 1737632.682 164286.3275 164595.5754 148941.7919 114888.1177 160729.4959 0 0 0 0 0 94158.05483 0 0 0 95080.03172 0 0 0 889774.3717 660216.0626 0 141257.0893 0 0 0 140818.4474 0 0 0 0 0 0 0 0 105834.8669 0 108604.4019 129095.3803 1419107.688 982524.9584 0 0 107785.1472 181434.6225 153344.5278 0 1557089.082 166980.6477 0 0 159053.9011 0 0 0 0 187705.6398 127425.3393 136766.8482 133533.6304 0 0 0 0 0 0 0 848931.7373 956876.8382 189829.5282 0 0 0 116343.2484 0 91758.56117 0 115291.4057 120572.1077 161528.9547 115970.2272 0 118266.7595 0 149376.8384 0 149036.8767 1132345.022 1444171.834 0 188167.3706 145759.0286 310458.7624 178185.7206 270094.752 255858.7923 1293055.632 0 0 191635.7037 0 0 216299.6975 0 0 0 192237.4535 0 146454.5384 516008.1137 0 0 0 0 0 198953.406 0 189777.0803 166900.2575 193159.4479 235736.4742 0 0 0 0 0 156287.4228 152009.7479 198978.6582 0 0 216546.7679 261505.8282 1385985.084 287494.7046 260676.8081 219220.6375 279966.3756 C07142 Tocainide M+2ACN+H Unique InChIKey=BUJAGSGYPOAWEI-UHFFFAOYSA-N 275.1854 11.9 4 275.2581_11 181403.1759 4307208.738 2380329.261 1196403.952 131540.9104 109964.2784 119699.6875 100766.2483 119097.3048 97101.88174 95057.33824 107708.912 107095.8783 177511.0766 192066.206 193545.9196 203797.4057 163874.784 137088.7386 129423.8965 105211.5383 99913.95259 102287.4678 104123.1648 129959.7382 104872.6843 106525.0093 207876.3908 236752.3286 219406.4303 172482.949 149142.4316 137326.6831 100484.2726 98717.31268 137412.7691 131249.272 133679.4458 84528.92742 79404.39222 155916.4368 177822.2601 200436.9756 194696.0028 108213.789 135179.3634 3248214.371 0 4620954.59 4923854.95 182225.9146 200156.4864 228025.9903 186240.6087 276482.5741 284775.0584 320809.3116 271865.0467 236108.379 173446.5118 217382.0368 216386.0846 225278.1611 239105.3869 226503.4645 179731.4584 208847.4278 159913.8393 179390.1961 131892.1972 151230.1425 163911.5656 121997.1144 184700.1619 188224.8872 216279.321 274267.9912 327141.9205 263135.9754 231130.1431 260348.6818 210157.9515 214719.4279 227594.3601 195386.8208 174694.5025 169806.253 194369.1346 169904.6281 163560.9615 192718.1111 171008.4879 169542.7756 207669.9774 317963.298 1879771.579 3405549.42 2953072.834 232163.3935 240901.7639 222222.6653 174185.9441 180833.7861 213837.1956 178128.961 183887.9924 111027.9259 268081.8328 283958.2027 446777.5399 475287.9451 428513.0916 442592.0038 421309.8231 429767.2807 417714.2678 332543.9516 211928.0767 261916.4697 205217.8452 271525.7336 246022.1827 261863.3586 180730.7634 259383.1357 254449.5654 270582.5322 402612.8075 406430.4055 443196.7021 422006.6659 307971.4442 249542.2307 240964.4733 203466.7797 209227.7308 216894.9213 231631.6429 222108.1246 222639.8752 281499.7362 418126.9983 394084.3218 416600.2151 2887083.292 2247171.696 165429.1988 217437.7095 224128.3064 220785.7571 192126.8756 237470.5892 227563.4811 193058.2047 182887.1778 273497.6285 362600.2736 375517.0717 334615.1465 252527.9215 183029.2879 217712.2021 211061.7851 221207.6467 0 184967.2306 259450.7163 185169.8222 252441.6404 315917.5102 337669.246 342086.0804 317340.7265 221866.3864 189793.0547 182353.4188 168656.2836 121424.1122 221921.7925 160197.3458 154383.9407 136302.961 264281.1928 316763.404 381786.4135 337594.3844 225367.5408 193332.6972 198471.079 5817394.579 172047.0489 - - - - - 275.2581 11 4 275.8236_291.3 0 0 0 0 1752627.613 1885004.592 216428.991 264625.9467 190481.1362 467078.1343 792528.6966 198099.8708 567807.7385 677409.8435 626483.4656 783475.6339 589221.8793 241110.0402 236873.5791 0 187790.2794 522900.2339 331652.1588 466665.7374 2971464.929 3043991.756 0 0 422041.7833 639744.4796 450778.2899 670593.8021 713344.0687 291831.7668 542659.2619 0 0 171894.4337 209346.6375 415812.0704 0 357386.7429 1297725.305 625844.5377 3290869.213 3238833.828 0 0 0 0 0 0 0 300662.036 1408444.947 390679.4712 0 345417.1275 663096.7139 199588.5197 0 0 2817852.747 983127.1285 388104.5787 0 0 510856.5734 0 631565.4506 440904.8236 1731477.892 510835.7458 191083.4801 1473593.591 384050.9286 590715.8646 0 0 517267.4342 0 668215.5935 336982.633 802357.9182 352409.8166 0 621678.065 0 0 200004.3992 0 267280.814 3002000.727 2844430.744 0 0 0 0 0 0 288476.12 0 825688.7291 0 0 0 0 0 527105.4209 176751.6895 870080.1975 0 943530.2989 592375.0481 281605.0015 217826.0049 872214.6206 392913.1218 0 482672.1882 0 0 334484.4005 546953.2452 1232009.753 505494.165 196276.9512 366440.3218 4529506.372 2116244.723 1791076.651 0 325635.253 315640.4748 974558.0749 319790.9147 337122.2169 328919.5276 858391.0765 748714.8747 2269604.177 2155538.723 0 0 0 0 0 0 0 0 682207.6048 0 0 0 833510.819 660124.1444 61315.13741 0 0 610094.9294 3672054.914 1026555.163 249511.3959 886753.9911 0 843442.6994 162825.8744 0 0 427443.6006 1811329.622 262612.8066 242304.7767 2128707.584 725562.0893 1138326.663 2281839.294 0 252109.5469 1175044.262 512831.2807 1056350.804 836610.0066 0 0 2186352.31 2308742.25 0 0 0 0 - - - - - 275.8236 291.3 4 275.8848_70.9 0 0 0 0 0 2297592.706 1681857.425 1034953.025 0 0 0 0 0 0 1130232.357 0 782077.8673 1026108.406 1997264.428 0 0 0 0 0 2200284.105 0 0 0 0 1233991.125 0 1388744.279 0 491239.2815 2064912.8 0 0 0 1239748.488 0 0 0 0 558556.7847 0 0 0 0 0 0 0 0 0 1857264.104 1077286.93 885105.5035 0 1493766.254 1855750.953 2344287.463 585928.0023 0 1731517.66 709944.1222 467293.4524 2175444.029 360413.2311 0 722016.7359 2383488.006 964351.197 1520941.936 0 2074696.14 1500944.795 840924.7245 1248584.045 1137195.513 1111191.444 1643904.373 1412038.643 330811.6898 0 0 1188384.791 0 1217212.731 1394313.72 2465098.726 2066197.121 1090332.254 3101929.461 0 1547912.28 0 0 0 0 0 0 1504561.174 768177.8946 2676963.434 0 1475929.052 1719667.942 2198207.334 1206544.402 0 0 0 1299776.85 1509805.265 3554047.936 1063480.773 1436405.436 1725172.185 1604683.291 0 1413099.504 1313831.22 1283722.85 0 0 0 0 0 0 815931.9634 4020780.769 1697499.941 1431403.537 0 0 914309.9839 1046576.532 0 2152684.997 1839575.471 0 984278.577 0 0 0 0 0 0 1948350.033 1157060.585 1846177.196 1706662.154 957792.7795 816999.5483 1530925.651 0 915718.1176 2379944.865 0 2536571.996 0 444798.2327 0 0 0 0 0 0 1572367.685 1368024.267 0 876480.1321 0 1652756.878 2237976.302 0 0 0 2002112.001 0 0 0 162804.7048 605987.1442 2486755.12 0 0 1217980.86 0 2926834.268 0 0 - - - - - 275.8848 70.9 4 275.9177_20.1 127827.0451 683470.215 1062458.834 62170.56468 0 122087.9269 77113.81371 77405.48754 68377.62814 0 53918.6165 0 0 0 33930.24747 0 21146.04098 38253.76325 0 21276.03836 0 0 26860.49473 0 27864.49533 0 225458.1275 0 0 7135362.632 23130.6223 0 0 0 10933.61022 0 0 0 14825.04596 0 0 0 0 0 0 0 0 0 0 0 0 87602.99279 115368.1586 1631467.899 111461.705 125934.5635 0 133780.2263 0 165450.0508 132869.1243 0 0 0 129937.265 110943.6714 109878.8868 0 102676.2229 140028.0392 114687.6926 115950.3574 0 56611.1664 0 108692.7267 0 0 0 0 129262.1835 0 56508.18787 120821.3093 101943.9311 95127.15618 72183.8087 0 0 0 111647.4702 111271.9014 0 111374.88 0 939349.8648 5002473.701 5624727.563 35100.74498 39462.27561 46027.64158 0 0 0 61290.66587 0 327038.6806 438745.8113 67914.26854 44911.46716 0 61913.81574 33677.66147 0 43048.23869 44065.91189 48273.98798 0 42541.21659 97745.96987 359318.5695 0 57192.49642 51205.17712 924181.1119 0 0 0 60235.32027 0 59340.51439 55110.14592 0 0 101605.8355 0 0 0 84924.56634 0 0 0 55240.09842 0 5373921.666 0 179870.2871 209262.7724 657987.229 182458.4873 318050.9214 672639.9256 252420.2842 179352.2005 333371.8828 0 213827.8528 0 288196.1778 297397.7988 0 345055.0719 265728.077 223682.665 251560.5284 226951.9704 188260.1646 320838.9869 836576.3895 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 821560.2506 - - - - - 275.9177 20.1 4 275.9597_76.5 2192408.533 1024785.891 0 2103886.718 317697.8845 348863.9959 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 464054.2154 607410.4296 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114292.7174 0 422537.4274 351907.9899 0 899874.3614 740839.6582 396489.1525 0 1783583.761 0 0 0 179762.0158 0 0 0 0 0 0 0 0 0 0 0 0 1077532.399 0 0 109299.6756 0 0 0 0 0 0 0 0 295967.0745 552178.9026 0 0 491389.7283 0 0 1618677.876 261895.9557 0 0 0 0 184690.7157 1053972.384 718368.7976 504925.2888 552493.826 1527178.349 990770.5965 29367.26633 0 0 0 0 0 0 379549.6216 0 0 0 0 734740.3335 0 0 0 0 0 0 0 57777.02933 928075.9831 0 0 0 0 0 0 0 0 0 0 0 0 121037.9633 414103.3116 2432350.606 0 98841.77816 0 0 0 196369.9871 493579.5649 858710.5043 608418.1499 487050.1047 521888.3367 398741.5239 464791.1269 0 0 0 0 723720.505 0 0 0 0 0 556498.8128 475968.7912 0 0 6374104.417 0 0 534844.8666 428090.6036 0 0 0 0 0 0 507275.9254 596912.3643 0 0 340112.6899 395737.9073 577954.4762 0 340636.4501 361619.7599 0 493421.1012 517465.9947 454878.9472 664134.92 640707.7874 - - - - - 275.9597 76.5 4 275.9779_71.5 181880.9712 0 0 0 1363926.408 1688501.75 161915.5004 316364.5549 489586.1651 1029030.411 1089932.172 0 395115.6034 783938.9083 283916.4044 0 446258.7594 133260.1941 475903.0203 285713.1112 654547.5401 0 988595.2305 474541.8461 1513277.854 1621864.828 299145.8086 437773.7471 586332.8646 0 479360.9638 204275.8468 527123.403 757999.371 392978.3872 655457.003 869928.6642 1248193.377 303049.9626 1068039.486 903999.2222 1661540.792 1168293.096 710903.9287 1294480.204 1743181.046 0 0 0 0 1122124.761 507992.709 899302.5217 845964.6477 568915.5291 319403.232 0 327713.0742 715730.7522 571427.1747 596278.0454 694141.4278 871972.0504 562361.3627 534620.6187 0 0 0 0 329746.2301 360159.8155 596502.8457 451174.0721 474313.4503 0 765124.9105 432512.2495 436503.7898 153672.2543 433350.5166 312852.707 498800.1737 268509.7577 879116.1356 1001085.1 1273891.417 1110426.892 433894.5527 429723.3664 996596.8631 561078.1074 817196.0372 1234726.886 1560678.564 0 0 0 0 0 0 300350.4913 1087077.925 292382.5267 0 349955.3929 533341.11 453934.0703 192076.5979 824281.3684 249872.9952 0 333528.0753 1186358.017 0 180997.5619 234190.359 391834.5414 1118669.261 717716.5695 868582.3146 147678.7671 223622.9749 670317.8499 0 881166.2276 1093990.291 913557.6534 1106606.815 1148685.115 997035.4283 1554646.043 403281.1688 0 268392.1965 1092079.195 488683.3373 0 703424.5119 1025915.897 1136693.591 1470284.275 2243792.98 0 0 0 1237915.452 0 371046.5946 236536.3212 94345.75549 811926.1973 0 72429.49346 206887.9658 735994.1918 881486.8494 817781.736 620795.1155 546968.4682 413254.6139 1922844.722 1145766.588 1631138.218 540358.0609 1284738.895 749446.0062 475665.6148 0 93236.5162 1031039.03 1357774.798 784476.3687 375419.3037 829538.5742 1970958.983 990318.5993 1027118.986 357207.6447 665393.1245 829835.8357 892390.7082 500717.5828 569775.5994 952356.2574 888867.5006 1133440.487 1093541.918 0 0 0 465981.5531 C12105 Thiotropocin M+ACN+Na Unique NA 275.9779 71.5 4 275.988_95.4 0 0 0 0 0 0 0 0 0 0 0 0 604795.4338 0 0 0 0 1008680.428 0 0 322933.9693 0 0 0 0 0 1569968.989 1608664.185 0 0 0 0 0 1384240.467 776202.2442 310535.5747 0 0 0 0 771585.9071 1369196.781 0 748809.5599 456343.1714 295054.6199 0 0 0 0 0 0 0 0 111009.0773 0 0 0 0 109694.421 0 0 0 0 0 749489.9001 0 0 1854631.592 394939.0193 0 935588.5355 0 1038958.458 0 1663843.43 0 712214.1748 0 0 1057800.563 1282736.363 0 0 413458.3741 1800089.093 783270.7277 620260.2955 0 810755.4436 550485.1905 835830.9329 0 0 0 0 0 0 0 0 0 0 0 672289.9445 597197.4896 711287.9987 0 734731.9902 599879.1031 0 0 0 742358.1001 0 0 0 296779.2016 0 0 0 0 0 0 0 1652608.985 2018955.651 0 846092.8866 2785044.871 2623774.394 1353861.043 941933.9887 2104768.223 834741.0357 1525684.755 815899.796 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 812163.75 0 0 0 0 0 0 0 0 0 0 0 0 263504.4137 1907639.97 0 0 0 0 0 0 0 - - - - - 275.988 95.4 4 276.016_84.8 0 0 0 0 1336963.187 2610259.179 835195.0439 1131800.903 1966724.339 1306672.069 1052674.123 3238473.796 2558562.645 1867621.038 968515.5188 0 1752770.876 1049304.933 792983.9742 657732.1933 1116328.237 0 1381461.438 1106284.496 1974213.512 1173794.929 1251411.906 1793468.289 2060933.492 2140489.994 411180.7815 703755.5311 1668859.111 3200231.677 1054849.828 2302833.998 4070006.466 1439576.693 1306101.205 931319.3205 736183.9541 2874995.535 1234918.876 687955.2442 768277.0507 1577798.252 0 0 0 0 0 0 618643.9922 0 2115142.005 689108.1908 2627376.214 629367.1604 1222012.873 1812567.977 953701.2291 2610016.213 2096558.055 2345975.677 816330.4995 605388.7128 1478275.254 1562088.253 2540183.51 1876557.416 730824.5835 2055407.33 0 0 3120034.059 1211827.679 613594.5241 217379.137 977308.7695 0 556885.8985 549860.4528 1653458.771 2120586.668 114148.6685 3581532.067 681988.7699 0 540535.564 599458.9642 579555.7291 595478.408 408698.4795 435431.719 0 0 0 0 0 0 0 0 2571719.21 1239165.387 2113246.065 736570.3297 532288.8547 506527.1029 0 2786760.446 0 0 1197715.544 520469.4883 181661.3998 1208425.39 0 0 1029326.585 700964.1819 0 0 2569318.071 980337.2529 0 2065164.06 0 1391647.988 3874656.092 820184.4579 902354.4763 1222910.269 0 1124552.811 2011726.498 0 0 0 609395.1828 0 0 0 0 0 0 0 0 0 0 0 1354904.351 1116579.213 0 1092783.476 1163395.458 725593.6971 0 0 1140270.716 1098330.582 775829.8171 761606.262 0 0 0 850595.6026 829614.5402 0 0 0 0 873285.5299 2030141.416 1310358.189 0 1265487.168 0 512084.8235 785616.9032 964763.9704 1829109.509 0 555087.5 1677340.751 611762.1678 0 0 0 0 0 0 C04798;C17382;C19189 5-Amino-4-chloro-2-(23-dihydroxyphenyl)-3(2H)-pyridazinone;Chloridazon catechol;5-Amino-4-chloro-2-(23-dihydroxyphenyl)-3(2H)-pyridazinone;Ferrous lactate;2-Amino-5-(5-nitro-2-furyl)-134-thiadiazole;Triafur M+Na;M+ACN+H;M+ACN+Na Multiple NA;NA;NA 276.016 84.8 4;4;4 276.0413_27.9 0 0 0 0 0 0 0 0 0 0 0 259054830.5 0 0 0 0 0 0 0 0 0 694820332.1 0 0 0 0 0 0 0 0 0 0 270700432.7 0 0 0 0 0 0 0 0 90675118.76 0 0 0 0 0 0 0 5810294.319 8185756.516 8206662.348 13189193.84 12004276 0 0 691006343 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14114352.12 13599627.79 0 0 0 0 0 0 0 0 14169437.58 0 0 0 0 0 0 0 0 0 16632252.67 16520001.98 6646242.73 10310109.18 0 9030184.29 11245477.45 10163388.79 14605659.85 14307919.56 0 0 0 0 0 0 0 0 788631419.3 0 0 0 0 0 0 203324432 0 0 14376759.86 14020262.29 0 0 11991099.56 0 13992199.08 0 0 0 0 0 16039793.99 0 0 0 81329447.6 0 0 0 16245925.72 16089281.03 10242652.79 12735688.19 0 0 41756043.58 48533682.46 57223193.4 55789273.18 0 0 0 0 0 86253203.81 0 0 0 0 0 0 0 0 0 0 0 55161879 54276682.59 0 41987724.27 0 0 0 0 0 0 0 0 0 45742337.86 38336893.72 0 0 0 64635176.25 62778142.17 39721533.75 44569514.46 0 0 C12022 Phosphophosphinate M+H Unique NA 276.0413 27.9 2 276.0569_62.7 6388884.058 2679893.323 3099714.661 2836433.974 9611497.09 8935136.109 4305123.669 4189747.162 5636392.587 5254241.957 5578872.518 0 4788837.766 6021568.214 4896544.604 6061152.663 5999612.937 5441809.004 5053478.116 4477613.714 5785915.154 0 6471556.454 6562923.36 9387169.904 9117666.396 5194969.882 5355432.168 6905745.428 5572727.857 5674634.142 5755445.676 6021900.455 6093522.212 6334023.21 5651619.717 6103789.968 7372909.621 5506514.568 6258683.858 6668396.854 8191008.97 6817773.937 6648733.992 9311324.966 9211459.851 2822240.714 2281984.957 1972374.133 1298005.868 7747634.864 7874179.25 7607633.429 8051779.7 5310949.988 4512976.243 3958491.232 4190225.425 4997745.159 3866008.777 4737239.625 5604823.984 7405758.508 8691328.223 6669773.754 4662467.439 4378106.305 5813807.509 3910388.186 4851133.32 5090204.513 5904281.039 7014777.913 6222956.908 4821520.314 5795636.525 5263768.807 4828148.589 4753212.08 4807464.379 4652138.628 6113731.816 6474541.927 4999780.236 6185033.169 4574283.534 5039333.693 5926858.667 6408159.366 7710309.139 6281479.425 7390966.389 10495569.69 9484213.187 7405875.321 7304334.617 1872336.91 950395.5532 4802283.885 4132093.785 6887502.414 5641584.662 5093156.455 4515109.165 4638551.77 6175356.698 4307565.914 6125397.556 5445571.748 3897679.866 0 4204217.882 7671792.487 5327897.375 4683697.771 5856744.599 5279286.289 0 5443273.314 5414344.987 6231436.989 5763042.641 5948685.271 5870150.248 5457896.973 6646281.303 5746344.831 7573041.324 6855257.424 5274952.812 7869626.526 5717640.788 7162910.732 6713478.703 8037252.032 6659626.17 5531462.893 7872765.552 7487298.132 10554920.66 8940754.894 9245966.528 4099865.758 4120715.168 1688415.617 1540645.269 1879859.037 2037036.18 5232570.853 5405954.05 6879120.111 4956093.463 5380699.992 5176830.265 6282283.577 6929595.895 5812108.017 6811106.953 5242170.605 4993753.911 7770038.769 7555734.333 6602738.222 6226653.757 4364286.126 6831728.786 6174907.127 5158452.246 4949591.343 8258687.848 7999275.119 6919427.331 5725380.044 5947846.034 7656108.107 7597051.644 7857419.378 5790294.673 8307604.487 7010562.999 6872056.962 7285896.477 6579647.745 6608409.278 7746517.192 7422057.212 7427199.872 1466364.102 2076743.752 2979822.115 4346870.897 C12638 Quercetin 3-O-(6-O-malonyl-beta-D-glucoside);Quercetin 3-O-malonylglucoside;Quercetin-3-O-(6-malonylglucoside) M+2H Unique InChIKey=NBQPHANHNTWDML-UHFFFAOYNA-N 276.0569 62.7 4 276.1191_96.1 5741511.644 0 0 0 10898441.97 11260207.62 0 5700971.201 26075982.33 39143621.56 61568624.84 82002646.09 353275801.5 35732831.75 15351354.79 79809024.65 25835884.57 0 19093774.28 27042277.23 12901284.12 64916323.52 29557235.43 30406083.28 12741163.19 12862511.47 41272759.04 30282669.44 72429991.29 32409357.43 35301927.27 12528066.99 6407178.01 44003992.19 36430792.58 93534629.17 49862893.76 148955152.1 26615020.06 27807517.85 49755200.98 122479573.8 43931102.78 38960300.43 13484235.87 13894268.76 0 0 0 18342446.89 20351427.62 20280622.95 18707602.14 18745618.51 26539362.42 22709326.14 26550283.61 24664741.62 25137266.05 72926585.32 23834435.26 37504575.74 27158483.06 30635258.83 38988866.64 22704066.21 0 47118980.06 32694850.02 48017666.14 27806250.85 21349605.82 18594430.82 18590410.16 31184179.78 28972865.79 24615244.44 28015588.42 22757798.22 32525956.98 30007292.62 23811846.12 32996061.51 64275766.75 27809619.34 425573858.2 31557797.83 27606345.96 26310342.17 38771976.83 23291674.94 31379174.31 24511425.85 24632104.51 19914294.17 19973988.9 18224050.46 0 0 0 0 0 39055628.88 6760068.747 287540567.9 15971524.36 41928827.3 14109851.86 20009876 16486504.37 109528747.6 12595688.74 47499345.47 35322330.68 22877030.48 12772822.55 15364027 36509713.43 50283913.49 32540393.58 0 0 48924850.41 21223977.52 171788702.3 53588109.18 38908024.13 23331370.38 213458777.8 117150061.1 35379662.93 32357295.96 34088455.26 1712411.006 109116259.5 15166117.73 18980985.37 33793729.69 20479861.1 7682135.694 6649613.522 6223292.154 0 0 0 0 0 0 0 0 11793251.15 0 0 0 36271945.35 51293230.93 19845969.9 153772108.4 24329121.1 93205338.42 13681747.94 88398790.44 17552957.37 46706155.39 10478351.22 34265606.82 39016037.17 0 0 65912344.62 75219461.87 145251776.5 6664713.672 51809724.46 130149972.8 79066204.92 54624931.47 40495399.59 95434492.97 63842484.95 254718872.1 75954293.69 46301936.54 24403595.54 59800169.04 0 0 0 0 0 16577981.6 C05283;C18048 (5-L-Glutamyl)-L-glutamine;N-Succinyl-L-citrulline M+H;M+H Multiple InChIKey=JBFYFLXEJFQWMU-WDSKDSINSA-N;NA 276.1191 96.1 2;2 276.1442_32.7 2262536.024 0 1436382.974 988033.9032 4828866.393 6496297.759 1138458.34 1251788.299 15053059.93 2813334.122 2317962.183 11927668.67 12692348.17 5256386.675 1384591.298 2364694.433 2891157.093 0 3177045.126 4046318.93 3017357.507 0 2328754.686 3414219.828 7122046.191 4111469.412 3149865.667 4870377.373 3226242.937 3416180.033 4717290.932 3544273.1 5690845.43 3784108.164 4097758.064 8823223.949 19978054.82 6355387.951 1811754.817 3169533.861 2146158.448 2144219.119 3890311.533 1552021.926 4865074.476 7205657.361 1783156.514 1143851.542 0 564340.2418 747186.5986 838439.9546 2636367.232 3956842.781 4378684.284 527407.8362 1071799.748 3237024.323 4470732.79 8333551.343 557956.2948 1954868.856 8961778.387 1533179.188 6167304.13 647126.2844 1236371.415 4164853.01 3380737.46 5131610.176 1118829.974 4918421.687 2187521.321 1934375.365 10565775.35 9506810.969 637689.2374 3359695.882 1492131.366 7764163.265 2634082.83 2989583.025 6421437.278 9886812.675 3899674.528 9425659.665 733323.5882 8413037.223 1238752.103 5367785.001 1485203.035 4848558.019 14677651.96 13961907.12 627277.1664 681974.7945 717740.134 1029083.97 665876.7675 883535.9503 1526593.865 1375234.032 9202615.666 2980137.524 6190992.613 899641.6678 3157609.501 748929.6669 2010427.138 22624930.35 2811679.717 665174.7357 9170832.335 3709905.715 854870.1974 1378741.994 1367054.646 5162824.248 3040331.723 4893760.364 1499668.36 1686805.452 3370817.721 3262632.3 7883347.965 5711345.53 2815837.892 6241343.717 9695895.425 5670621.089 7258422.762 4718913.408 6341309.103 664839.2838 6360461.72 2054838.62 1658536.309 2901828.192 5822118.984 5111824.213 9313898.89 9951500.951 667179.0239 692861.5989 684348.2263 371514.8075 444234.7243 331410.1396 757212.7482 821391.4025 3457812.676 382714.4145 404749.1282 400968.3544 5747613.519 2814179.717 6018782.017 7606956.18 2841388.792 5345162.068 6280897.795 5747250.562 5276271.911 3062391.258 299374.6196 7548887.243 880916.0254 1095921.017 713528.2638 5314711.064 6018536.703 5389967.825 1152121.552 5998791.976 6088788.047 4423854.379 4804403.417 2272396.608 613610.8443 8520338.207 9753906.877 5571886.224 5102429.603 20233011.86 5620682.583 9487041.41 10101664.01 587024.6991 367106.8619 330663.3963 5178560.779 C00670;C08843;C08850;C08858;C19564 sn-Glycero-3-phosphocholine;Glycerophosphocholine;Adonitoxin;Adonitoxigenin 3-O-alpha-L-rhamnoside;Aspecioside;Convallatoxin;Strophanthidin 3-O-alpha-L-rhamnoside;4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanone M+NH4;M+2H;M+2H;M+2H;M+2ACN+H Multiple InChIKey=SUHOQUVVVLNYQR-QMMMGPOBSA-N;NA;NA;NA;NA 276.1442 32.7 4;4;4;4;4 276.1554_111 1454466.878 745037.5975 497199.3382 609152.0976 310495.9041 550268.5773 0 0 0 103779.873 0 845325.8814 4635012.513 0 119817.0538 324362.4443 335761.0784 0 0 39014.17331 173778.7905 0 577824.617 219810.7377 418440.8413 442323.2193 213880.0194 221007.6553 0 0 170478.1485 73125.48328 670233.8948 268110.2629 88582.30214 0 206166.8309 470958.7575 0 235048.5706 206474.8983 367339.1091 0 0 259320.2414 0 479939.9884 564911.7391 813943.97 349449.3592 397721.5223 392449.3401 0 0 0 0 122187.8792 0 0 473449.3803 0 0 247407.1284 0 350994.5621 0 0 245081.0209 0 413580.3023 0 0 0 0 0 0 0 0 0 0 0 0 0 326960.9883 0 3388764.848 0 0 0 198090.8206 0 0 0 0 404706.8153 460111.4727 374359.5798 204386.8537 295552.8218 223921.2247 0 0 0 0 1331122.354 0 1081545.838 0 0 193891.655 811998.5338 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1351277.235 1182965.262 0 0 0 0 0 0 0 0 0 0 0 0 154761.6419 264823.6465 209763.1226 322533.513 309169.2829 305367.8456 0 0 0 0 0 0 0 0 0 0 0 317576.0291 0 0 0 0 0 0 0 0 0 0 0 0 57079.10494 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264202.3201 260773.5963 312183.3099 2856989.806 C08307;C12025 Hordatine A;26-Diamino-7-hydroxy-azelaic acid M+2H;M+ACN+H Multiple InChIKey=FCINNGNGQHGDFW-YHYXMXQVSA-N;NA 276.1554 111 4;4 276.1579_289 0 0 0 0 248984.9312 334602.2275 0 0 0 265363.2598 0 0 0 296474.0463 323628.4794 0 272624.2296 0 0 0 0 0 0 0 745383.2875 1165305.832 0 0 0 347206.652 0 350503.8451 0 0 205933.752 0 0 0 0 0 0 0 461721.9141 0 1119507.011 1141934.93 0 0 0 0 0 0 0 0 337185.3499 0 124218.3158 0 0 0 0 0 713197.2807 0 0 0 0 0 0 0 0 440484.3677 0 0 0 0 167279.659 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 563548.5429 613392.569 0 0 0 0 0 0 0 628118.8463 333533.2438 0 0 0 0 0 0 0 0 0 300259.8857 0 0 0 0 0 0 0 0 0 0 234766.9923 362576.8268 0 0 0 1317074.952 963351.8094 553931.9131 0 0 0 254137.1973 0 0 0 0 0 572052.4274 774962.0946 0 0 0 0 0 0 0 0 319837.6445 0 881308.9096 0 0 0 0 0 0 120333.3009 779459.3114 331758.3677 0 0 0 478192.7395 0 0 56555.68662 964713.1408 0 0 335082.1559 550769.2494 0 366871.1901 756253.6018 0 0 0 0 331247.9782 531855.4216 0 0 657328.4805 745948.3437 0 0 0 0 C07814;C09852;C09855;C10862;C12234;C13682 Homatropine;Annotine;Annotinine;Norhyoscyamine;Epinorlycoramine;Dihydro-beta-erythroidine M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;NA 276.1579 289 3;3;3;3;3;3 276.1807_13.5 1680011.091 0 1539188.032 2321585.253 0 626355.9626 0 0 2231379.329 0 0 0 957675.4005 0 0 0 615973.6849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 887399.3195 0 0 0 0 0 0 0 0 0 0 0 0 0 1249978.213 1643794.842 1578147.441 2784865.4 1877004.209 183663.7071 184917.7049 219983.1375 227102.6893 964671.8094 1307936.684 229913.8036 0 0 221095.1263 0 155384.8109 0 276602.384 289309.0081 237537.4458 0 0 0 257514.2122 231486.6988 221654.0273 266117.7997 0 1494852.669 232270.6551 239222.1767 248872.1465 234359.2673 215903.0771 0 0 0 262243.6939 657465.0468 0 247401.6749 238176.9017 0 213341.9319 0 237401.25 0 229436.011 206384.5971 1714157.784 239193.5778 1540784.945 1541973.671 218765.4951 241708.7319 395002.6605 207002.5684 218553.3388 0 0 0 0 3195018.706 0 227930.5014 0 0 223701.4715 0 0 0 0 220651.4089 237623.1877 225945.1958 0 0 0 0 0 0 236685.6521 207129.4284 0 204682.945 0 189720.3258 0 0 0 0 0 224270.7153 223584.3699 235365.7293 441901.8461 1244982.361 861689.3498 231872.2283 1320679.057 1141964.903 227469.3453 225367.1942 211430.5722 245987.8065 253062.8837 197910.035 0 0 0 0 0 232745.5158 0 0 0 0 250475.495 0 218261.9794 222139.9086 234160.3443 184978.9319 0 0 220405.9493 0 0 0 203652.9868 0 0 0 0 210661.7147 226247.7241 205641.3629 0 154436.5307 211928.1919 2046090.815 804044.6901 1794450.379 2474954.413 - - - - - 276.1807 13.5 4 276.1883_126.5 0 386983.9808 715406.9814 366270.1334 976392.3203 1436672.667 656925.3933 1719340.911 1315503.514 0 0 416872.9711 1386080.999 1605913.178 910643.8779 0 2055747.501 1406883.566 1801146.393 1525086.653 1518030.111 0 677282.8407 246405.8762 886718.4956 1625292.936 943792.3799 1107902.913 0 0 1677351.709 1250623.606 1234732.455 0 1056215.264 0 0 0 0 1018127.677 237321.1025 0 2937600.716 454598.3195 1782076.707 355825.6328 500007.5915 0 665335.8246 176537.5624 165661.478 0 689055.1563 764776.8269 2204120.013 860164.4187 902023.5576 1438701.113 1686813.164 1033878.959 1385180.509 425977.3175 2554852.656 1593766.018 1875711.738 837638.5155 1157083.522 0 0 1128724.734 626721.4222 1606175.14 628565.1182 440768.9138 1186468.47 1827031.278 115360.3791 1017545.463 1328204.431 1932756.936 788724.6193 0 0 1559347.491 2197236.409 0 2068141.488 814660.4232 710382.48 1868787.624 1253245.354 0 1742731.181 920697.4984 326681.0498 231873.5058 606290.628 381044.8556 490250.8989 340923.9302 540451.3483 605431.9467 2310928.445 1140671.361 1053172.811 1077544.746 1251183.257 1009660.175 1936677.312 1739200.027 0 1192748.931 1396907.394 0 1178303.07 518403.272 1109461.566 901104.336 1523944.204 1589736.451 384708.5905 318523.1922 1266657.501 0 0 1912898.931 1243429.463 0 3337009.327 2603434.194 1394052.927 1680486.362 0 787394.158 444066.5058 315146.9625 1315942.697 953447.2946 1736362.402 2411642.197 1124371.688 1381535.733 473547.3571 211495.7238 343863.118 368640.2254 461797.1439 458516.5527 232375.065 455251.0917 2012630.581 718693.6544 819968.5023 908795.3596 379033.669 1148318.587 1701844.653 1577262.993 596314.019 1375257.818 0 2722891.626 0 1049392.743 2217021.671 1039921.908 1105456.585 590581.838 446752.9123 2221493.889 0 2160466.015 718013.9596 1368567.613 2169371.046 2616182.213 1046047.64 985081.1175 185532.16 1837670.705 2644878.366 1033830.094 1434378.623 694187.8992 1408248.617 843019.5976 789313.7377 600195.9937 556751.2298 191218.9503 0 - - - - - 276.1883 126.5 4 276.5919_110.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 839164.335 0 0 727147.6769 729617.6221 0 0 0 0 0 0 0 0 0 838911.1642 0 0 0 0 0 0 630736.3537 0 1225039.985 1805295.144 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263991.0766 1009779.241 0 1559331.296 0 0 0 1096308.841 0 504805.9061 806254.4647 822080.3873 0 0 0 0 0 0 0 0 538641.9585 0 742229.0584 0 0 0 0 3037349.997 1478401.748 0 1005242.824 0 0 0 0 0 0 0 0 0 0 0 1610937.04 1046613.91 0 0 1310304.739 1575850.701 897714.4163 0 1524313.157 0 1097145.085 0 497565.7102 0 0 774542.9478 908168.793 931435.4802 0 0 0 0 0 0 0 0 0 0 0 0 857808.8628 428180.6488 0 0 0 1352721.316 1124115.335 1466522.408 1856210.501 0 0 2057770.12 0 0 0 494501.833 1334924.784 0 0 1580537.206 699102.2866 2463672.614 1516954.43 0 989977.6059 552453.7529 587223.189 488453.7029 524867.2757 194597.8007 702235.9347 899986.2735 925724.6568 0 0 0 0 - - - - - 276.5919 110.8 4 276.6591_171.1 1297805.622 0 15464481.59 0 3115129.588 1869140.68 864786.5785 2449510.755 1351426.743 1144341.942 2041697.063 1436811.47 1459823.434 2307110.996 2211192.853 2027792.773 1331872.969 378476.026 3116086.204 357088.9247 675403.2137 1458759.846 1953201.48 2356517.398 1771753.619 1706684.029 2542753.497 1187622.323 2788154.035 3433348.505 2291264.797 2369076.174 2274813.18 1764616.853 2181899.407 1140865.708 3268864.884 2433213.312 1836642.777 1570760.363 1955697.576 2449721.314 0 2089717.353 1034800.147 1614163.18 15607691.53 18547799.96 9661029.9 3417908.025 14532946.85 16480263.19 2568078.001 3340276.259 2966726.224 2875161.544 3066413.616 1940652.405 3017574.342 2919407.678 2571246.599 752589.0611 1022152.095 2524665.476 1834689.36 2049219.464 942407.9305 1862992.631 2376240.707 1663032.625 0 1443429.374 0 1904463.754 1925337.513 2127056.684 1807801.234 1862819.792 2052804.13 1845344.961 1375911.842 2016862.392 1885071.106 1896114.766 0 1783686.277 1299004.969 1362899.877 1757182.894 1871002.205 1063962.632 1278267.934 1661173.221 600633.7999 12541096.18 15520763.1 6107438.5 4480062.924 14394129.03 16673880.24 3921497.258 1849188.919 1244043.78 2922905.906 3111101.274 1830894.152 2196879.306 1818124.543 2148957.272 1005415.439 1726457.616 2041219.969 1545557.973 1905700.511 1246843.451 880239.3797 785036.7736 1930347.355 1385655.675 2015448.384 1930713.905 1295203.672 1040764.958 1227143.576 1631319.919 2205193.952 0 1588517.584 1147715.706 2780619.094 1995510.688 1760546.028 2456202.079 2339465.394 1918893.762 1411621.807 816957.5233 2070634.87 1264008.022 2019615.707 1269167.721 714444.2833 9616230.507 15483971.67 4829642.062 3866316.213 13822452.43 16445847.19 3784896.317 2052578.182 2161340.508 1674131.081 1808163.119 1938477.659 1256517.629 1640440.383 1720660.764 1807808.317 1881179.653 1711978.082 1016415.125 1423122.943 1560093.412 0 1829973.651 1796587.091 1871006.975 1217476.987 1836549.398 1331598.069 1352284.717 1765135.645 1460577.399 1453582.674 1607634.342 0 1919246.056 1863302.644 1475948.466 1497031.036 1877240.989 1849408.062 1695110.117 1281985.89 1640014.649 1622283.174 1240174.967 9490759.218 16037690.34 6714559.597 2260668.84 - - - - - 276.6591 171.1 4 276.6591_277.5 1376142.546 253582.0475 707028.3643 864878.8226 509070.9138 443204.7093 617009.4694 843206.8133 416297.039 398715.8302 407404.3594 508158.3829 687869.4123 506660.6811 558279.2325 672427.4349 528805.7436 556171.478 389113.2711 585179.4083 542303.3466 652340.0637 748850.6986 817314.1987 519258.6438 362891.7977 744984.1337 601476.3588 795470.7152 653674.6851 682814.219 568638.7366 645113.8622 600054.2016 667882.1677 647572.9591 503912.5961 413066.0081 825020.3483 572483.4175 444445.4995 534932.6511 0 773599.0522 503929.084 479766.5009 429531.7349 1808278.688 587069.2227 875976.3598 1471924.89 1531005.229 882703.4148 881397.1263 851096.3991 596812.0819 314545.7233 719112.4367 640428.0058 714793.2113 566508.2048 886985.1557 603776.3289 546460.5981 552358.8986 461947.4809 501277.254 563281.7006 474328.7145 429094.656 0 483828.6794 267464.8431 541840.5515 685123.1061 393333.1578 617555.1998 490081.9804 474134.0469 364814.8356 492451.3805 576089.1238 462609.9175 490687.0878 0 587424.5705 545007.049 466078.0237 551416.4305 424038.9699 595871.8188 627695.5517 344827.2357 487203.2318 873928.2556 1406971.136 692498.108 354241.911 1170908.854 1541868.256 525100.1818 540445.4641 583233.0963 693055.6687 541451.4831 449985.2636 774437.6349 456615.5961 688286.0055 581289.7564 852512.0032 817999.5756 727325.9065 149721.5936 622090.1906 572630.6966 458365.6499 484227.5564 579062.6974 716069.5169 349127.205 400986.0853 580124.2182 488300.3419 440428.8597 700151.7508 0 341594.4827 0 726812.4177 785292.3156 515326.04 742901.3467 530662.7836 602499.6014 551972.7647 515999.048 416036.3929 0 366867.7983 619115.2155 672089.1778 1381167.206 880703.8216 320396.2815 632527.5056 1151151.099 1776506.091 484463.106 839716.8338 685970.8624 661455.441 896180.8806 662134.371 384714.5323 456885.6007 722523.758 1002122.612 279409.9836 562655.7418 587036.0141 782331.5084 752770.9899 0 155984.6563 470442.0878 374113.814 665025.9262 438300.1142 402213.1648 529108.3231 742505.668 739047.6891 444718.9919 576515.9608 0 618938.6463 523584.5432 635339.1035 456165.9845 413217.5616 517752.963 628414.8316 648511.9014 483448.249 335073.0417 454380.0343 918288.0289 710778.1636 533494.6564 833632.2911 - - - - - 276.6591 277.5 4 276.7247_48.4 0 0 0 0 0 0 0 0 0 0 0 0 0 2451191.069 0 1812479.216 0 0 0 0 0 46900.66863 0 0 0 0 1204598.865 0 2744373.238 0 1127373.117 0 0 0 1596665.675 0 0 0 639054.2894 753633.5822 716403.2897 0 4173101.7 640048.9629 437933.3394 0 0 0 2269497.593 0 0 0 0 0 1922789.034 790543.6327 0 492431.5325 0 0 0 1317430.841 0 659338.1151 0 0 1509724.452 0 658177.8127 963408.0046 691143.6753 740204.6313 0 0 2337093.366 0 2072232.803 996463.0663 761921.1737 1162717.425 3620256.582 3320443.276 0 4486342.444 1415371.501 0 2290424.85 1414491.165 1405418.304 488497.4934 1062620.287 0 0 0 0 0 0 0 0 2538861.89 0 0 0 988650.6128 0 1346753.841 0 1167858.813 1109126.773 454742.8093 488486.6777 484364.9009 0 1331509.185 1266668.854 2124388.686 1338352.902 1302714.967 1292562.953 1646623.097 0 0 1315930.724 2630142.691 1659541.517 0 932029.204 2271151.29 1122620.034 1380799.685 2187485.299 1087261.043 1723842.514 963450.9942 731140.8101 1363419.127 820190.7014 1155885.347 2433116.004 1286469.857 190653.0386 1005109.889 0 0 0 0 1546911.63 1803440.045 0 369630.6195 675966.1839 510673.0597 359126.9655 457789.5684 957013.3325 1282891.078 0 3184325.547 2040446.429 1165518.415 1924550.558 1381221.337 908669.719 1126842.092 2906379.265 865551.8831 1271555.834 361303.0472 0 806308.3737 0 2233606.656 1447038.561 641669.0683 1149249.039 4841123.095 652709.7499 1938853.705 0 828972.1022 0 1685887.489 904781.2738 704810.5677 945426.6089 0 0 0 0 0 0 - - - - - 276.7247 48.4 4 276.7884_56 3786385.881 8650702.202 5006191.366 6773372.905 4945866.889 5889073.401 4481056.474 4460771.337 3831252.282 4639904.658 5122802.932 5870345.865 6298706.576 5741617.207 3059492.654 6822712.561 4593967.869 5153555.857 4982505.156 3364054.008 5682083.526 5781204.535 4650970.868 4796034.495 5694690.97 5058118.204 5191105.77 5477686.215 4376892.263 5752133.2 3975847.306 4140216.937 3867294.593 5356535.475 5996292.949 4447035.434 3834743.039 6563974.544 5885759.547 5311519.301 6817141.34 4260949.073 3202058.559 6989517.358 5887616.247 4520179.01 6646242.206 6818848.938 8245411.566 6960346.431 6471622.343 6700467.854 3638326.859 3711858.625 5660033.128 5854291.311 6623292.422 0 7707063.564 2980022.809 5952532.143 5542435.409 5373997.585 4270779.705 5921396.261 5493799.116 3702973.642 5437838.837 4723609.824 5318344.856 5644563.979 6096438.815 3467018.716 3254750.965 4465673.104 8474315.93 6336799.13 3712750.878 5228945.646 5810483.735 5906904.746 5642047.253 1976583.065 6170760.019 5043260.872 5471128.017 4695336.215 5405813.832 5886858.106 5673456.264 5647635.905 5086552.586 5413932.621 5476123.92 5618385.109 5737238.51 8544143.683 6819839.702 5905681.376 5600143.474 3022346.56 2928173.505 5191891.671 5578845.429 4856013.993 5243026.421 4729841.329 7506148.693 5581603.789 3467257.85 6282259.32 3829986.635 6901019.565 4270340.939 3967740.91 6125956.165 4255567.51 4931192.89 5468345.945 5146497.376 2650298.019 2795547.154 5309917.101 6316318.942 6304151.508 5481865.414 5379769.735 6781100.936 10916694.21 5794676.63 6879149.269 5467330.605 4788660.083 3424698.099 5282925.011 4534956.592 3772498.462 4289064.953 7162482.806 6844387.359 4517560.094 3651994.886 4731891.711 6335559.164 7313637.459 7209080.293 5303282.735 6180465.732 3408166.102 3678257.517 5016838.636 3030504.808 5415587.107 4333733.57 5184953.756 4424275.072 4540649.234 4960489.109 4966292.287 4750227.099 6407768.372 6376549.19 4840709.441 4639318.904 2697211.653 5310602.101 4344816.784 3539447.751 3770109.837 5119656.694 6277602.735 4798643.263 4510426.053 4003082.122 6655153.737 10453633.49 5071101.081 4048342.943 10129780.8 4572307.468 4889997.371 4921831.395 4114974.065 4886573.272 5888011.817 4563592.347 4553304.414 6540205.333 7497278.91 8923290.98 4869332.342 - - - - - 276.7884 56 4 276.8045_63.6 0 0 0 0 2052080.235 0 2772469.319 3416595.683 3236757.93 2520732.791 3462367.393 2393396.26 0 2310050.619 4562610.183 0 2556199.073 0 2992359.779 2226332.867 0 4578000.645 0 0 0 0 0 0 0 0 0 3518423.857 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 817880.2014 0 0 5817541.788 0 0 0 1144427.74 4454473.719 1113411.81 0 0 850311.9494 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 893475.2998 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3659300.421 0 0 0 0 0 0 471742.4198 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 276.8045 63.6 4 276.8275_290.7 0 0 0 0 6841629.18 6462394.313 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2519344.16 4123331.501 121093.4477 832080.0296 1388115.355 2925101.586 0 191878.7682 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4438152.515 5760426.77 0 0 3760273.186 5318217.192 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7168559.484 7957035.104 0 434893.2003 7192775.787 9012036.585 715232.9947 0 0 0 0 0 0 0 0 0 0 0 0 671756.0435 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8281952.911 9629340.789 1195675.909 497634.0177 - - - - - 276.8275 290.7 4 276.8503_51 0 0 0 0 2292871.59 2396589.703 1989382.13 475556.6868 1508375.097 673688.0838 0 1460787.764 1026982.244 1229621.483 1186370.905 612898.0143 0 761954.6677 1110653.043 0 1685924.967 0 0 863004.3447 2127263.997 2384769.412 1606713.784 1663481.122 608308.7752 2091287.679 674566.6514 1688495.858 2708523.1 0 1070903.641 2816466.893 3042826.584 959187.2023 894524.7577 968039.2183 1029660.501 0 0 0 2018796.032 2999501.81 0 0 0 0 0 0 1872327.426 2035876.869 1559461.679 1371115.724 248065.3671 1617771.165 1274996.201 1643362.475 1856593.778 1715327.922 2680110.028 1628244.218 0 1219964.91 819728.3586 3337497.406 1593720.317 502818.1561 513565.6526 3865882.815 1865773.022 1738058.659 2186844.058 619723.4835 559744.9989 891749.3893 1440556.085 1786519.664 1604669.056 1792245.277 2163322.743 2309558.87 316582.6424 1251201.931 1892713.724 1038964.185 652980.3747 1177619.099 1004715.722 2628894.405 2300329.502 2266313.298 0 0 0 0 0 0 2664322.373 1630374.459 1260094.809 2142965.478 2389752.309 720993.9075 1661251.451 1783497.813 843176.2703 2803147.646 3283296.07 941602.5968 1750767.221 986911.1153 1590862.653 961128.204 1269720.423 1520326.452 825884.685 402006.5507 1625646.332 1588608.036 0 2104776.553 2120590.875 1096290.532 1050938.78 1323544.607 895135.2806 1317812.235 1379260.519 3116764.159 1304761.972 2310243.595 1354756.915 1199866.088 843960.6035 886207.3629 476556.3314 1014126.524 2022633.651 2455917.145 0 0 0 0 0 0 1557619.135 2733887.472 1513065.647 1244359.191 1120163.207 1596036.21 988904.5519 1096072.903 1809720.647 939740.6775 969056.696 1485946.804 1382387.64 1176716.835 1522963.625 0 0 1712792.915 1204429.747 1557575.429 1410061.597 1315348.379 1131498.018 875771.7612 4231568.579 1347564.194 1270347.855 3275584.994 1297943.188 1144164.674 2319540.126 1654957.799 1159936.355 1649818.784 948436.2657 1207290.588 1827153.154 1931182.157 1861870.423 0 0 0 0 C03925 35-Dibromo-4-hydroxybenzoate M+H-H2O Unique NA 276.8503 51 4 276.8749_52.6 270533.7939 0 0 3647422.284 0 0 0 1157002.163 1803112.44 0 1213955.88 1668273.455 0 0 0 1139944.906 0 0 0 0 0 945381.2079 1042655.882 1199991.681 0 0 0 0 1082277.714 0 0 0 1886418.132 0 1335999.331 1623575.183 0 1288830.199 0 992169.2872 0 0 0 1191434.752 0 0 0 1378767.631 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2363467.87 1094653.138 0 0 2605748.949 0 0 0 0 0 0 0 3218083.062 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 276.8749 52.6 4 276.8784_62.4 29142750.69 17551542.61 17723437.68 16292903.23 30815923.15 28626251.67 32898664.05 38802302.33 35855571.95 38543270.85 35914628.8 38915985.84 36009209.64 37777593.66 37879582.03 38886213.16 34698365.13 37950452.7 41295717.85 38218593.87 32179427.28 37203761.66 27830919.77 37910337.5 31361233.4 32176444.87 34967639.99 35505630.28 40869320.27 44407078.7 41839380.21 40477474.03 39224415.54 39008837.02 38402481.17 33326391.07 38993561.32 38936205.91 39905315.25 37039032.76 43282000.24 39413108.26 38039980.25 44650389.04 31033476.68 29857304.7 18468211.61 17907541.72 13482694.82 14809389.24 17699267.19 21961510.88 28926415.11 29631974.1 34622153.75 35241826.72 38194515.39 34919159.72 41721190.54 35587450.74 39497436.68 36057070.99 38916128.46 47414255.16 40403515.86 33441582.5 40406074.93 32343928.06 38357493.41 37723543.8 35324384.37 41512898.18 23828255.67 29917304.83 36352535.73 38610807.25 42090260.34 34936989.27 41961753.33 41034111.12 42372085.13 45780822.41 37937360.77 34983263.47 42921223.53 36522620.92 42222791.37 40952165.5 34022078.11 36625535.87 38732759.82 33988137.5 29655356.24 29448299.94 16586230.33 17227150.17 15992023.14 17374579.36 22316922.75 20283082.66 24434645.11 22084969.49 41065758.1 38318960.26 38266322.98 41761917.25 38485809.11 44499128.79 44001474.57 36312928.84 40104248.9 34781851.79 45161525.51 36809921.6 38375464.14 39760632.24 39761725.59 41192843.41 38969236.91 44125114.93 25480754.06 30288367.93 33308173.48 36573755.32 37328863.42 38240296 33358855.21 35348104.35 41488815.42 39379525.18 37417120.71 30176426.63 37547732.61 40716026.65 34198609.49 36901447.42 35148784.93 39277871.02 38049238.7 38720787.59 30821573.32 31258016.3 16234655.44 13482905.96 17679001.09 17641869.65 20654054.36 20822128.48 23824125.44 28436992.55 43645321.07 39722113.75 33962019.6 33043765.15 33211346.83 35431634.31 37812515.11 37372949.95 39050951.71 38626136.5 43428831.48 40556540.37 40182196.58 34339608.78 38771651.48 36508818.22 41661264.09 23498352.15 26474587.68 43992802.44 35733982.26 39661075.04 36931711.92 39501492 39017838.14 37807419.62 40169911.07 42626281.4 31146152.25 33827351.75 37107022.71 34841293.37 45618661.2 36909439.04 38473888.56 31680152.09 30947413.55 20509653.24 20202582.91 19937970.87 28207629.16 - - - - - 276.8784 62.4 4 276.9078_131.5 0 0 568156.8113 0 1988179.947 1300425.889 1698185.16 2855933.847 2122555.036 3773681.893 1168279.089 0 1559908.298 1901745.212 0 609321.4079 0 1465825.206 2161487.381 0 0 0 506669.5489 1689107.611 1294901.891 0 0 0 1861873.664 2307258.814 2368412.811 0 1014979.72 0 1545068.723 0 2060234.035 2384823.732 2757372.191 1374821.91 2021061.104 2606557.035 2830149.823 0 0 0 0 0 0 0 0 0 1512839.609 0 0 1113097.208 2911157.492 2222520.07 2557243.027 0 2399112.57 2292984.87 3152342.724 2834624.437 0 2005672.513 0 0 1611081.408 2179804.626 0 2271926.67 0 0 0 1433076.126 1379968.022 0 0 1528199.86 0 1827494.005 0 2016435.925 1796096.652 2424657.921 2445709.655 0 0 0 0 0 1056379.452 0 0 0 0 0 0 0 0 0 1681035.617 0 0 611050.2467 3397379.752 1972798.72 1518017.493 1252410.726 0 0 955237.3786 0 0 1315002.688 1648185.857 0 0 0 0 0 2659090.124 0 0 1730745.58 0 1139765.503 3394285.465 1465087.463 0 190984.1216 0 0 1734513.768 0 0 0 1854397.65 2360179.522 0 1982044.08 0 0 0 0 0 0 0 1143992.64 2175743.546 0 0 1787674.613 1420799.332 0 0 3351276.011 1180909.223 0 1868208.601 2878684.478 0 0 0 0 0 0 0 394888 0 0 0 0 2065909.426 1601545.945 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C18897 Tecnazene;2356-Tetrachloro-1-nitrobenzene M+NH4 Unique InChIKey=XQTLDIFVVHJORV-UHFFFAOYSA-N 276.9078 131.5 4 276.9131_269 1362836.437 2601398.98 2600064.386 2574316.566 1250950.166 2215625.76 4803352.974 502900.1241 450013.9047 560963.1111 1621269.394 515855.8809 1485334.306 445571.944 563260.9023 596090.652 540767.6288 660639.5024 1439025.143 502638.6135 521376.6411 694517.5632 2707689.54 556957.9693 567840.4238 564459.6591 736865.9558 613192.1057 554809.172 601058.447 687918.6386 571192.152 622388.7149 756973.9654 682604.038 608934.0735 518651.0142 728725.7335 586317.3038 1271260.887 649914.662 505176.5916 685221.6852 563953.6968 665951.3808 779080.0543 0 0 0 0 0 0 1013884.638 0 1715764.837 0 712952.5394 1301728.958 1943633.111 1722306.761 0 512506.9982 1086888.497 372927.8253 1052223.903 2396278.596 907875.588 2355474.805 379969.1426 493993.3932 1355392.132 1745025.233 1643202.044 0 2329603.993 1124724.764 316042.1869 1176001.728 894008.8985 0 712125.4599 622562.3157 725541.9088 950397.765 273077.9614 916638.5677 1616143.043 2283178.093 1496940.042 2650430.894 1052764.258 2414167.304 1052206.536 2185816.677 589438.5016 0 0 0 0 0 2034357.066 0 1309882.714 962471.0628 1751322.313 1924492.893 804949.147 805018.7658 1048740.202 644867.7172 482027.7454 1148121.424 1243015.511 1702026.481 2663185.858 1853926.476 1284899.4 1718464.705 1691654.921 1011575.648 1975385.043 1026193.135 1162384.265 1986773.857 2510881.256 1064295.495 1018147.251 109299.0188 0 1960568.528 1100982.136 1234985.599 1852966.965 1019388.104 1049120.238 1478555.102 2019352.171 960215.4142 1741310.313 1177325.275 1010494.509 958731.3056 0 0 884578.7016 0 0 589075.6226 1725833.861 1775031.856 1199001.557 1149837.222 1786329.322 1278204.218 1857568.477 696193.1164 1532486.531 1170135.505 822719.4922 1051318.244 1617757.381 1281070.498 0 559328.2613 726353.1366 1152818.722 1733054.582 1071484.476 1175086.764 1381775.759 1421270.931 1384901.285 229968.2569 1379592.065 1501288.553 1011603.31 1563627.547 1740869.531 1183602.424 1986869.862 2116515.939 1964208.258 298715.2761 1050913.676 725229.7336 1204117.879 1430309.292 211080.134 0 0 5045119.086 - - - - - 276.9131 269 4 276.9823_67.6 11489027.83 7330370.632 12407205.45 12917698.55 31603673.59 33592178.02 10442058.15 12805977.5 14667690.38 20113380.76 20377053.83 17264891.32 12784261.4 19261966.91 11768941.12 19539252.98 14021301.5 11319482.78 14636886.31 13713498.91 18807311.79 21948283.26 16725976.27 14529642.18 30685896.64 32136210.87 10873399.91 16524897.09 16886247.86 14197084.56 14612077.76 15274688 14708780.76 13831093.49 16723137.78 15217753.1 14199798.88 15348497.38 12616662.49 15419000.43 14404244.85 19922131.74 20740817.49 18937300.24 29940199.22 30121327.93 12092219.2 12267876.79 8037272.266 9177027.126 22404226.17 22237130.54 16228789.19 16099909.67 17966103.41 12101452.08 14050700.56 12380929.73 13769619.81 16405619.64 11235311.52 13688312.02 24908927.11 14228511.39 16582312.3 11453664.74 11147476.68 20062363.82 14357588.66 14335157.39 12409190.65 14419228.52 14636103.82 15001666.47 14536130.04 20668288.1 10975908.36 11119254.68 12194906.18 14161786.63 11729117.29 15365775.93 19582992.24 17156937.78 16683446.33 10530729.9 16723088.83 12731853.07 17112664.29 26843567.83 15943451.39 20895627.72 37187816.3 36663375.99 20617115.19 22411969.22 8088813.287 6145775.81 17058776.39 17441528.96 13221648.7 12549368.13 17455256.58 9434322.73 10113068.83 14352715.01 12324779.29 12656307.08 18601008.22 8447924.915 11639885.59 16973880.89 27860097.47 21456029.33 10648915.59 12134969.02 11242764.54 21413466.49 18914480.74 18544139.83 11570542.62 11331576.45 18407595.07 10467186.55 14922642.06 22188207.64 16071875.15 20910069.99 20956497.36 17206972.15 26904654.55 12805520.73 14667730.36 10237850.53 24841097.91 16695882.47 15759440.39 18357765.19 25597875.97 22448039.85 32018984.27 30589301.88 14713425.23 13691596.38 4950855.576 6355295.195 13937407.89 13013109.74 8155299.459 7812381.483 19711895.97 6332188.69 10120283.19 9045942.463 19788855.54 20370715.68 17226225.35 15924286.54 12618680.17 14419943.07 26107898.18 27656448.37 19549035.5 17173471.54 18966540.39 20011473.8 16200873.11 8642694.095 8170729.448 23909186.97 22858393.33 20900695.14 11365902 21597711.06 27236048.92 23291670.49 26841268.87 15320282.01 18827144.94 21864724.23 23250915.8 17479668.57 14964018.03 20787700.66 20304286.16 20377425.34 20590376.83 13815655.15 14117521.2 6038866.454 12254218.86 - - - - - 276.9823 67.6 4 277.0409_87.4 1777541.317 3075288.766 1197516.494 0 0 342884.4094 492536.6729 0 353477.7065 0 0 0 330715.9838 682854.0479 393872.4201 411657.0554 237236.5505 181064.759 420049.6043 379965.7964 488346.1977 3119649.95 0 326536.4145 589710.1019 0 352185.0937 445222.0577 808341.5317 414058.6113 355910.7684 373263.1479 919053.7255 330274.8994 659999.3651 0 510084.8399 473826.7643 306453.3969 481520.4679 817756.2955 388039.6497 762648.7847 718855.4013 1040649.695 0 0 0 5147300.914 2213975.331 0 898137.5698 324339.7185 0 317515.6444 345172.5825 3790539.826 294216.7585 3126106.779 302377.0222 367537.7277 660092.2868 807121.3497 879807.4763 0 385896.8332 277208.5717 390075.1596 508023.7611 277182.089 354172.112 690143.9814 368315.2499 370942.4001 0 751792.5955 432431.3738 318023.2804 572431.3443 622827.1619 763231.069 599276.8384 1038329.317 635547.5204 781015.8853 0 399305.4462 424743.1877 691604.1044 747866.153 432217.875 377357.1815 772173.0208 788689.6397 1497564.94 1114249.764 2263981.941 2684457.924 1077392.929 0 255265.0279 238345.5195 940070.908 391925.7733 295271.6021 394126.2646 362560.1073 1104445.157 879898.6576 330489.1305 5372434.8 1523851.373 1104882.589 763039.5499 0 298635.4048 475313.8581 405955.5347 0 541614.845 269180.8167 233239.3134 0 521940.3643 0 526361.856 1153536.576 458718.6882 638649.7549 379967.4417 742319.6858 319059.2039 535417.8421 356879.3504 804152.8888 453917.4832 572182.3505 469356.0805 806788.9076 767285.9808 705115.6944 777474.8075 0 0 2159898.082 2612677.424 2202624.032 2303366.958 202250.257 197210.1184 541984.2532 0 13652.30086 0 505884.9116 358479.7125 895858.2733 0 0 0 1294876.054 1552712.299 0 253036.9876 0 65808.17426 0 0 24428.82648 948762.699 104709.7823 0 0 398924.4039 289498.5634 1008469.779 526760.4464 0 1023125.786 285569.4545 0 75530.83946 933794.3292 336157.9173 738313.1951 699381.6644 544395.8226 1923752.908 2062221.215 3199272.872 2753471.911 C03458;C14480;C18662;C18934;C19721 236-Trihydroxypyridine;5-Diazouracil;26-Dioxo-5-diazopyrimidine;Omethoate;Metsulfovax;5-Hydroxypyrrole-2-carboxylate 2M+Na;2M+H;M+ACN+Na;M+2Na-H;2M+Na Multiple NA;NA;NA;NA;NA 277.0409 87.4 4;4;4;4;4 277.0445_28.1 0 0 0 0 0 0 0 0 0 0 0 22084948.89 0 0 0 0 0 0 0 0 0 69795076.93 0 0 0 0 0 0 0 0 0 0 25057044.43 0 0 0 0 0 0 0 0 4415531.43 0 0 0 0 0 0 0 0 0 0 0 0 0 0 65949239.61 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2045941.409 2531161.349 0 0 0 0 0 0 2968402.55 3226414.788 0 0 0 0 0 0 0 0 90979238.56 0 0 0 0 0 0 24857921.44 0 0 2955034.207 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10558445.28 0 0 0 3843431.321 4153857.72 0 0 0 0 0 0 8171533.156 9448723.341 0 0 0 0 0 14220178.22 0 0 0 0 0 0 0 0 0 0 0 8072887.592 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9964103.415 9194376.463 0 0 0 0 C12022 Phosphophosphinate M_[+2] Unique NA 277.0445 28.1 2 277.0602_62.1 92716082.67 47306075.59 53449271.32 51319438.32 135306187.6 132373657.8 60360594.26 64324235.19 75707974.22 78866321.96 78543222.54 64290199.44 68313496.92 86067872.09 68738238.71 84052836.78 83746012.8 75414301.5 70718711.43 69226307.29 81425320.56 105473960.9 88878508.52 85122873.75 132261477.9 132173857.8 77426306.53 73423630.86 90993105.88 81976009.93 86458995.42 82653044.43 84983790.09 88307642.7 88760340.7 80631731.96 83420674.4 96756643.48 78023379.98 86967431.75 90412894.92 109130035.3 100049169 94457510.61 135235738.5 134535230.8 51760056.72 52735960.58 44749253.72 48691249.99 120254113.2 122827205.2 106385103.4 108321739.8 70662529.17 60270454.68 67819175.23 68676272.95 73244830.89 61591693.62 68359055.48 79803879.51 100570925.1 124589568.3 88220699.95 70434405.4 58819642.3 81410195.72 59409499.22 65995056.06 77509253.63 85781036.57 92906746.46 94870650.87 71903176.02 84664494.12 80451033.58 65270986.05 71166846.78 68001152.07 65939911.14 81339056.01 83882384.93 78878297.89 88655954.57 68507945.62 73102065.27 76827533.9 88691412.84 105042674.7 93198708.11 90401823.95 141886987.2 139224323 106006103.1 110760754.5 43486464.21 30408131.29 68995600.91 65498248.16 90693206.22 87129650.11 64578009.43 64242848.74 75622586.01 84802764.9 66806661.21 88490995.55 89458042.53 65691056.57 77347143.79 54238881.47 107786872.3 79370812.61 70153870.86 86817781.7 77116922.47 82611141.82 84128482.15 74909715.19 84095675.15 84046169.97 86954468.27 82212645.24 72410472.97 88124004.41 77808668.29 101502901.9 97251909.98 77779795.58 112900747.8 81117077.21 97547525.11 87352579.14 110149378.8 88106569.43 86028555.31 111079800.9 110130821.3 147708053.5 137398516 133656773.7 56931746.66 58713268.41 29591245.99 39934294.38 40912566.66 42112199.93 75005171.37 74298908.52 94609811.43 66998077 70857017.2 72920954.21 92040070.83 94253601.49 91292878.27 94671745.52 68697775.87 72322910.65 119493966 110008507.2 100680219 95075264.25 87734004.9 97103342.26 86263566.68 74388463.89 72472159.25 115718949.1 109829932.5 96425434.35 73158966.04 84493243.75 110187069.5 114306022.7 111892319.7 81212210.09 79935184.48 96271470.44 96749895.48 95450335.16 93400594.35 92016966.61 107638937.8 105310971.1 104550800.8 42785622.45 43406215.34 40220560.62 64025953.63 C03280;C12836;C17237;C18259 Inosine-5-carboxylate;2-Chloro-3-oxoadipate;S-(Phenylacetothiohydroximoyl)-L-cysteine;1-Methoxypyrene M+H-2H2O;M+2ACN+H;M+Na;M+2Na-H Multiple NA;NA;NA;NA 277.0602 62.1 4;4;4;4 277.0895_62 0 0 0 0 4053138.586 5564905.393 0 0 2644435.06 4662136.027 3742676.144 2513209.058 5799984.445 0 0 0 0 0 0 0 1256674.082 6406848.661 0 0 2837158.417 5888260.307 0 2917481.71 0 0 2003864.684 0 1638426.526 5232350.393 0 5923116.792 4368532.467 0 0 671991.4658 0 6142808.338 4353641.897 0 7237003.379 3949258.885 0 0 0 0 0 0 1772717.801 2118497.011 0 1561500.092 1881011.341 1695960.683 0 3253996.829 0 2957449.445 0 0 0 1650761.603 1977263.735 2134265.27 2427338.731 2216783.663 1907806.235 3604109.571 1912516.841 2019607.042 3723443.897 0 2615628.149 1847164.691 2218661.76 2230805.365 1794036.31 2115469.373 2834455.859 3017630.747 0 3490402.265 15574136.75 2393038.623 1791742.463 2359438.476 0 2175029.134 3176285.395 2306209.962 0 1724216.857 0 0 0 0 610787.6644 525565.566 1742197.969 0 1300627.933 0 3784421.486 0 0 6807341.027 0 1091928.885 8143292.043 0 4133852.338 0 0 0 0 0 162221.0554 0 0 1143992.211 11782709.64 6895132.407 0 974054.401 2651594.462 5553556.998 530226.8642 1484382.44 3391313.19 357187.3468 3356193.28 0 0 1394015.269 0 0 5680672.535 5833781.02 0 0 0 0 0 0 958495.0833 664975.5197 1562181.132 0 1391689.574 4370280.588 976555.3577 0 2341192.846 0 2051396.789 1623170.292 0 7323184.292 0 0 0 10394322 0 1210571.184 1735212.323 3741381.562 1874170.472 0 0 1104166.581 1051543.25 10714441.06 5956012.901 1491164.92 0 951906.8767 0 6382492.233 0 1475157.882 2731374.018 3162378.672 2647552.296 0 0 0 0 C08512 Ranunculin M+H Unique NA 277.0895 62 3 277.096_75.7 0 0 0 0 0 0 0 0 2333283.492 0 0 0 0 0 0 0 0 0 0 1457042.921 6100879.242 0 0 0 0 0 0 0 471676.2615 0 0 0 2811135.115 0 0 0 0 0 0 3579131.791 0 0 2592486.24 0 283878.318 0 0 0 0 0 0 0 0 0 0 0 0 2004287.426 0 0 0 0 0 0 0 2426394.962 0 0 0 0 827910.0525 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6081256.448 873102.742 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 701903.5625 0 0 0 0 3709706.785 0 0 0 5154069.554 0 0 0 0 0 3434876.909 0 0 4031113.795 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 992486.9649 0 0 0 0 0 5276959.861 0 0 0 0 0 0 0 3385140.127 0 3688907.764 0 2618141.345 0 0 0 0 0 0 0 0 0 0 0 0 0 C07493;C07846;C12865;C13048;C13697;C18465;C18915;C18951 10-Hydroxycarbazepine;10-Hydroxycarbamazepine;GP 47779;Thiamylal;5-Allyl-5-(1-methylbutyl)-2-thiobarbituric acid;Benzyl nicotinate;Nicotinic acid benzyl ester;p-Nitrophenyl-O-ethyl ethylphosphonate;Ethyl 4-nitrophenyl ethylphosphonate;Fenamic acid;Diphenylamine-2-carboxylic acid;DPC;Flurprimidol;Salicylanilide;Cloethocarb M+Na;M+Na;M+ACN+Na;M+NH4;M+ACN+Na;M+H-2H2O;M+ACN+Na;M+NH4 Multiple InChIKey=BMPDWHIDQYTSHX-UHFFFAOYNA-N;InChIKey=XLOMZPUITCYLMJ-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA 277.096 75.7 4;4;4;4;4;4;4;4 277.1046_50.4 0 6916829.318 0 0 241450.655 11331494.25 0 2884326.58 0 0 0 0 7027830.626 4146941.068 1125730.06 2104594.95 2565121.663 0 0 0 0 0 0 0 2379828.574 3894103.384 0 850766.3055 0 9137881.887 1696847.787 1531053.889 0 0 6550563.334 21336181.21 0 0 0 2395072.523 835756.0906 3276463.413 7086061.99 0 2020404.002 1728460.902 0 0 9875609.981 3782529.337 0 1353663.419 1245099.707 1661092.709 0 2860292.071 1566170.018 1560576.25 1001185.187 1076160.726 1445739.144 1558530.723 0 0 1155537.331 1264086.697 1667552.866 1962840.848 1765003.512 1836800.163 1806791.792 0 1423435.932 1233522.732 1519236.488 1738615.375 1578054.005 1356565.032 1346636.06 1513186.375 2016326.091 1695331.945 1014009.25 1634476.074 42280154.44 4160525.665 19088086.99 1614196.609 1412679.829 1369297.017 1378079.847 1428340.033 1496356.553 3297855.448 1693597.342 1538680.865 3884808.57 4758500.451 1394318.307 0 1241849.146 1479974.244 1125284.416 2098862.511 2981405.223 931324.4021 1556032.411 0 0 875001.7633 0 1260564.133 0 0 1892103.574 1474936.664 31821209.17 0 0 0 1460977.67 1344921.314 976411.5991 1982762.315 5453161.294 1970132.639 912962.2417 1550231.849 0 8404620.162 1578915.558 4826677.77 2194885.734 2086616.434 2252178.54 961159.3295 2636670.838 1676743.382 1669837.549 1269296.908 3267318.096 0 0 1710569.845 4782385.17 3875394.778 1696183.003 1497803.364 1324244.246 1339661.489 1324122.466 1080255.619 1858448.846 1449456.981 2206337.493 1296734.414 3511471.355 2629829.067 2240760.193 5138304.305 49833587.46 3894943.66 0 0 0 2043855.759 0 1696338.619 2029526.46 0 0 1054248.388 1284413.606 4576544.942 1818559.85 1450850.404 4113077.249 2489788.952 990660.1039 1483280.504 0 1117459.686 1090740.401 2599896.498 1167225.52 1223250.662 1331206.567 1181828.243 0 2879994.811 0 C01425;C05282;C09489;C09582;C09584;C09926;C14549;C17483;C17838;C20407 Glutamyl-glutamic acid;L-alpha-Glutamyl-L-glutamic acid;Glu-Glu;(5-L-Glutamyl)-L-glutamate;Lactucin;Vernolepin;Vernomenin;Dihydromethysticin;Triphenylsilanol;Triphenylhydroxysilane;Hamaudol;Visamminol;Pentalenolactone;Arenaemycin E M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=OWQDWQKWSLFFFR-WDSKDSINSA-N;InChIKey=VJQAFLAZRVKAKM-UHFFFAOYNA-N;NA;NA;InChIKey=RSIWXFIBHXYNFM-UHFFFAOYNA-N;NA;NA;NA;NA 277.1046 50.4 3;3;3;3;3;3;3;3;3;3 277.1152_81.7 5278545.974 5632592.716 3636667.593 0 0 0 0 2729116.175 0 0 284470.948 462991.1446 4599614.282 0 3093062.84 313059.9751 0 0 0 0 0 0 408751.8691 0 0 0 0 0 541199.4269 0 0 0 0 0 0 504059.657 100531.9718 1386838.783 0 0 323439.3227 669467.6398 0 0 0 0 3051010.869 0 4887056.816 1950356.822 0 0 0 0 0 0 0 0 0 1028260.626 0 0 0 0 0 0 0 1479606.154 0 798606.1668 0 0 0 0 0 0 0 0 0 0 0 0 0 977994.621 0 3405177.91 0 0 0 0 0 0 0 0 0 1000798.922 1971918.804 4093612.647 3343045.907 1294058.227 0 0 0 0 2472317.647 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 367512.814 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1159202.771 4267042.188 2848261.052 2918905.854 1598829.403 0 0 0 0 0 0 0 0 0 523709.5922 0 0 0 0 0 0 0 0 0 0 0 0 0 612427.5417 0 0 257240.4624 0 7705968.591 0 0 0 923042.2365 4198323.918 0 0 0 0 0 1605729.401 2305148.034 3554374.453 0 C04732 5-Amino-6-(1-D-ribitylamino)uracil;5-Amino-6-(D-ribitylamino)uracil;6-(1-D-Ribitylamino)-5-amino-24-dihydroxypyrimidine;6-(1-D-Ribitylamino)-5-aminouracil;4-(1-D-Ribitylamino)-5-amino-26-dihydroxypyrimidine M+H Unique InChIKey=XKQZIXVJVUPORE-UHFFFAOYSA-N 277.1152 81.7 3 277.1226_95.1 0 0 0 0 0 0 0 0 2071415.902 8593042.07 8166964.996 11164129.77 58647261.6 4013258.343 0 11147586.62 2222401.195 0 629897.7274 2771659.485 0 8060595.797 8097729.55 2151592.629 0 0 3353552.395 2883051.657 10930479.52 1911027.702 3560974.365 0 0 4704147.129 3405174.565 14761224.61 7308916.059 23187150.02 3778698.052 3563289.412 5230653.713 19152112.62 4815519.523 4214992.921 153884.3884 477386.8868 0 0 0 0 0 1583251.582 1509998.913 1566886.73 2493923.71 1953329.502 2557436.131 2186156.666 2224162.601 11472901.62 2138188.247 4048910.846 2741271.886 3165196.889 4315634.377 1970644.427 0 5543549.704 3677100.204 5735998.076 2638908.597 0 1545246.976 0 3126498.664 2840325.531 2183578.844 2754649.487 2023212.399 3295604.79 3147608.569 2212341.825 3190696.732 9074892.914 0 69145244.43 3220441.843 2654108.114 2508148.239 4534713.379 2062576.34 3451328.498 2182753.011 2042685.254 0 1725823.913 0 0 0 0 0 0 5801120.296 0 47463275.14 331127.0703 4134988.474 0 0 83582.12031 16164274.85 0 4571346.397 2890342.318 641122.2429 0 0 3444916.176 8228122.851 2501400.446 0 0 6189925.246 2195558.19 24583162.69 8746802.328 4929541.838 897798.8994 28088673.75 12173593.8 2672223.849 2525811.551 4359172.773 0 17956311.21 0 748076.585 2982549.733 263725.2241 0 0 0 0 0 0 0 3304194.516 2358524.938 0 0 2071402.724 1314526.563 1136391.806 1336794.165 3165632.553 3628666.291 2366452.562 7638041.095 2531101.613 5024398.593 41411323.93 4744035.407 43850113.51 3228800.792 1956595.56 3120542.794 3412278.237 0 1419777.186 3947178.833 3679784.054 7604021.375 1793018.992 3971784.252 5940900.242 4477101.366 2950616.592 3581565.354 5881064.138 4810122.945 11350409.15 5035582.798 3964809.829 2758989.032 4139812.191 1483077.96 1469939.347 3281477.552 2053178.768 0 2742546.251 C05283;C18048 (5-L-Glutamyl)-L-glutamine;N-Succinyl-L-citrulline M_[+2];M_[+2] Multiple InChIKey=JBFYFLXEJFQWMU-WDSKDSINSA-N;NA 277.1226 95.1 2;2 277.1282_10.6 670454.7206 0 136238.4589 0 206518.1688 200294.2565 156239.1436 308961.0892 159875.0823 0 0 0 0 196743.7778 329742.1368 287634.9098 278947.3296 0 143040.9534 152074.0427 732881.3811 0 2552604.214 0 128203.4831 152275.1761 1883110.873 368498.2919 436527.1209 426801.0709 256601.8875 159941.5513 140968.546 1179859.498 160377.6999 148450.1892 174466.9627 0 286482.4933 290488.1118 339807.869 429172.3729 0 441250.7336 325138.5134 214762.9103 260138.1228 311245.852 0 0 214220.7172 171553.2573 195960.3596 130060.7883 258315.8642 281464.6214 283264.9662 208705.7787 193973.0276 176355.1423 206366.858 944511.6366 132769.4697 0 0 94842.92644 118389.8874 232688.6043 170886.9506 696256.0498 196037.2614 183527.4199 164151.4595 213423.6512 172944.0737 181089.0799 301146.0821 247855.9033 205543.3241 227061.3418 229612.4008 214940.0914 0 3591855.411 0 127349.0783 0 2588134.233 168588.061 156146.957 129078.9736 211903.3922 167061.8764 237321.4108 0 194641.5728 5047100.213 0 1993112.26 1972442.045 892932.961 166925.8427 0 3064849.786 183661.6859 171533.0704 252747.7823 97176.65514 100886.4314 370738.9411 350561.6271 302626.0913 268795.1918 292211.9338 364687.6534 98997.13321 119064.0095 113223.8322 307770.1625 221196.5491 169498.227 109933.4866 0 215797.6575 0 95872.09545 291908.9858 844459.8843 278549.7458 0 236039.8391 199974.8434 159996.1685 198434.7608 53012.74073 249863.8474 150941.9057 332081.566 155216.8904 132752.4701 243429.6316 318780.6835 334809.7255 279881.043 3753666.141 2296158.333 3091375.123 1184549.463 199660.1379 183202.7329 0 171806.3805 172079.1389 186816.3398 186519.7224 199423.0207 222431.6346 260887.3281 283194.3109 193526.3141 0 218155.7197 0 0 0 0 0 195764.3468 229131.5941 307661.2691 324910.5865 293914.0692 271557.0121 215804.7249 213118.9679 210186.3733 0 209985.4864 248562.5368 217557.3302 0 163945.5778 261553.9072 253357.6059 276016.8769 272161.7345 255943.5086 2537501.499 223166.5506 2635093.923 302255.5865 C10747;C16575;C18435 Albine;(S)-26-Pipecoloxylidide;Siduron M+2Na-H;M+2Na-H;M+2Na-H Multiple NA;NA;NA 277.1282 10.6 4;4;4 277.1394_141 0 0 0 0 1417528.68 1369288.181 314837.6096 0 4451389.788 0 1586128.5 5106587.962 5195264.017 458866.6889 332038.2978 992401.1562 1141649.66 0 416537.3104 143549.4332 557982.4589 0 313718.2433 0 901912.4506 1099954.204 344264.0888 1403388.556 950034.3692 1939519.231 1547751.567 0 1516604.297 679900.6594 0 2178885.533 2565939.87 494063.032 0 700973.6329 0 1598489.337 0 374262.5281 1645260.938 848352.4339 0 0 0 0 0 0 159392.2689 63471.53029 858966.2709 143302.8373 195871.2524 310606.0426 751248.6071 1413392.761 377699.517 0 3402920.584 0 0 0 1503792.806 1498422.341 2030482.29 548455.3523 0 1212890.717 1010891.655 1145981.735 1393405.577 819057.2063 0 0 914391.9642 1888358.099 0 1384226.384 0 4363129.204 0 4475833.414 0 0 1231085.111 0 1170158.052 0 927084.9918 841495.4944 0 0 0 0 0 0 364423.278 500823.4666 1115025.52 660950.368 1822746.895 643635.0064 0 0 501564.7323 8171507.466 0 408514.3341 1948928.555 0 0 664906.0178 656360.2698 0 0 1023366.06 595225.5846 430500.4245 0 0 1968059.933 0 0 0 3029624.335 910887.0967 1764150.978 774946.0884 2052951.537 0 1691784.522 0 428213.1705 0 0 577594.7648 803511.9772 653468.6517 0 0 0 0 0 0 0 0 0 0 0 252693.8936 0 0 1593918.147 3331409.734 1155361.776 0 0 3715052.412 0 0 0 760871.3146 0 0 0 0 0 567334.4094 159071.8739 2099690.356 0 3260208.656 0 788312.3137 3858185.78 981105.2183 0 754111.9191 366851.2746 1680014.807 0 1457918.121 1065372.737 0 0 0 0 C00449;C06386 N6-(L-13-Dicarboxypropyl)-L-lysine;Saccharopine;L-Saccharopine;N-(S)-5-Amino-5-carboxypentyl-L-glutamic acid;Trimethylenetetraurea M+H;M+H Multiple InChIKey=ZDGJAHTZVHVLOT-YUMQZZPRSA-N;NA 277.1394 141 3;3 277.1476_51.5 0 0 0 0 1674666.275 1259507.697 0 0 2819676.745 0 0 2235311.78 2135181.56 2977319.282 0 0 228536.4096 0 5071541.026 0 0 0 340028.1046 174923.3684 734807.719 1148549.672 0 607240.7125 0 0 2111005.07 227407.0453 427967.8607 373340.1344 0 1102009.821 3447147.185 0 0 191601.3073 0 0 0 0 1538757.301 1010033.435 0 0 0 0 0 0 618410.8908 63923.65503 3071194.064 0 0 0 0 544617.145 0 0 230838.0801 0 0 0 0 0 2293530.517 1352892.229 0 369254.3161 0 0 671556.3826 462195.5711 0 4129852.925 0 436244.2417 0 0 0 571885.9704 0 1125420.212 0 3921365.29 0 852965.0931 0 3156303.842 1072454.644 1601252.287 0 0 0 0 0 0 448673.189 712012.6125 3752800.358 596478.7028 505255.2561 0 0 0 396859.2023 2384210.155 0 0 742867.6951 0 0 1224940.603 0 6160205.964 0 2657852.419 966032.3384 2204404.145 0 1199843.083 0 689833.2718 0 672613.1152 885734.1013 0 563569.4828 0 2736055.309 0 1217644.551 204878.4122 806134.7659 0 891897.1174 1045340.641 1074896.49 1180026.122 0 0 0 0 0 0 0 279632.6343 0 0 0 0 3264894.52 0 0 0 1787677.358 1241212.074 0 0 0 0 0 2691384.021 0 353691.4612 385118.1842 0 0 6626794.549 910221.3654 3223219.307 667551.5754 0 1020486.196 0 0 1121656.978 1147222.726 731108.1317 1607989.322 2334969.889 675667.2089 1440496.594 1337472.097 0 0 0 912973.9067 C19086 Methiuron M+2ACN+H Unique NA 277.1476 51.5 4 277.1794_15.2 285300.239 425607.5248 275862.3578 249465.8112 2845156.806 5346488.773 206292.3394 427281.0084 676117.0419 677560.2955 777699.7077 454502.4653 738801.8818 610108.1222 985038.2745 797925.0411 778014.3102 452131.5029 417492.2543 250077.9478 353820.7419 780014.0339 629352.7957 898490.3887 4295102.334 6350652.251 220637.9808 1242376.528 898687.0637 571375.3558 802733.3001 665623.2446 728351.7254 543046.1956 519605.3997 513714.4581 616186.4287 438681.179 664308.1984 690835.6677 773092.003 954213.4359 827770.3837 967257.9961 2629719.649 4865975.925 326212.1416 448676.3062 353492.5622 472570.6265 557406.8218 422454.4935 2810881.528 7148361.871 513500.6509 874695.3601 698279.2533 538102.4439 567920.5033 531859.094 734776.9484 514267.8194 625079.0452 781750.5954 355651.3983 508996.4558 564437.7022 429510.0777 517602.9959 407051.0863 366737.6114 606911.3462 4293127.95 4508112.688 479506.584 516999.3224 710808.1743 652245.2529 631917.0854 409887.3937 664589.4187 570057.9148 536315.0791 438885.2835 596533.3116 552228.285 343613.561 471929.8223 540739.3235 615328.6395 500976.2216 487116.8832 6485003.102 4173012.786 610244.4266 353364.2661 330068.6359 448758.535 324837.3009 398159.3284 6467594.932 5963869.968 521856.2717 429449.033 699151.0302 697336.4949 520761.8579 620011.389 503762.7218 543812.0066 532104.7671 427532.8837 476327.8018 513436.2586 425177.5457 437945.0431 381381.0675 294000.7321 256369.9737 440730.4615 5667417.308 2165045.369 397526.5893 453576.5176 496212.5471 456544.6705 496569.4769 654128.3531 652361.6361 693984.6568 552806.4091 571376.577 430443.5406 545222.9324 574842.1259 558015.1928 520425.9909 715560.4067 454926.8165 476808.5469 6003895.628 5806048.944 539314.5208 422530.4589 549088.2484 448204.1592 338627.952 487965.8379 749972.7678 982165.3627 467083.1956 530060.9921 603334.6035 357937.3069 607029.7209 719323.4247 463207.4353 787043.4057 734182.4346 598844.9884 405996.1549 697757.0678 448093.7893 684872.3146 546119.1894 624536.3678 490050.0511 867506.3539 5010247.587 903307.5315 729360.4697 758136.0051 640409.7885 709606.3283 684516.4027 572593.9056 627294.788 597625.9593 631249.9153 426784.9622 778433.7284 789265.6846 841026.2639 789839.4426 1098291.423 7953996.189 8193658.386 505266.213 725991.0881 257573.0575 554020.3499 C09709;C10342;C10462 Phytuberin;Embelin;6-Gingerol;(S)-()-6Gingerol;6-Gingerol M+H-H2O;M+H-H2O;M+H-H2O Multiple InChIKey=YARAJYKHRCCDLG-UHFFFAOYNA-N;NA;InChIKey=NLDDIKRKFXEWBK-UHFFFAOYSA-N 277.1794 15.2 4;4;4 277.1799_154.7 770188.3587 609597.6647 521811.6385 806992.8361 1182264.103 1491393.034 960400.8061 1082853.879 1316436.166 1301444.893 934492.4118 1032381.841 1292472.957 1367934.722 1372031.363 1691124.893 1259652.917 1193184.368 1386309.273 879917.9292 1135815.193 1339030.685 656182.2345 962138.753 641581.0141 924254.3159 605037.2166 1689157.461 1204334.36 1100518.452 1134145.197 1251402.324 1557475.157 1138670.823 1134708.392 676337.7756 1213608.811 1292719.128 770175.3005 1201052.888 770598.724 1207052.396 1690406.694 1495361.995 994213.9933 1241170.999 887585.4984 814405.0454 292040.1633 949817.265 786215.0713 1340523.462 1352295.44 1535512.644 2164381.852 1572644.444 1637546.719 1034323.582 1473523.111 1021751.236 886946.3375 924589.0696 1526640.316 1250604.937 981428.937 739644.8133 667367.9794 831676.0672 1084698.945 1057025.065 984389.0924 1217522.386 970950.9208 660806.8795 688866.4356 523139.1291 1463432.187 805613.5368 542130.3344 1159846.061 1296992.264 1047609.252 827136.7612 1260906.037 870425.9385 1369863.181 1036165.629 966595.9611 991748.4365 803652.6019 698509.0553 730202.4623 839025.1502 963571.0544 134599.9742 387551.9088 1058479.49 759666.5856 726876.5571 695061.5241 919531.0327 801807.4642 1226176.058 991378.4718 1051636.232 1246184.449 1376312.871 1431142.085 1475952.147 1859113.341 1291447.634 1170108.011 2150376.74 1194547.631 1097624.414 1165213.837 968420.0947 1045250.547 1002259.672 1104548.043 926183.9041 866874.1308 977182.5546 1228632.074 982488.7804 1022531.454 1127487.224 1519038.111 1486155.672 1133125.591 746122.8976 937598.3608 980657.0923 1000011.914 1373195.252 664718.3594 1041988.508 1058114.327 967266.5286 1133368.447 1259916.529 1382629.36 857159.4431 724443.979 567990.677 702191.2732 897636.8216 852878.4027 1047789.911 314776.7395 1231282.971 1155051.813 1050266.687 1264924.531 1077320.338 1224677.246 1358907.964 877286.8799 1261089.962 1159112.045 1090164.025 1089618.108 924760.8867 1576384.896 1060123.312 1073804.326 1217079.369 1086502.52 817695.8031 929686.8663 835267.3786 1415903.495 846873.7383 1275781.368 1442597.02 1263550.194 1133544.29 498790.2655 983700.8502 1010149.624 781805.6746 1048224.693 1742818.363 951219.8406 1739919.954 81162.37801 629202.957 521090.1536 372552.3343 692051.297 1411969.668 C09623;C10494;C17506;C20000 Buddledin A;6-Shogaol;Shogaol;Sugeonyl acetate;Onchidal;E()-2-(E)-2-Acetoxyethenyl-4-(22-dimethyl-6-methylenecyclohexyl)-2-butenal M+H;M+H;M+H;M+H Multiple NA;InChIKey=OQWKEEOHDMUXEO-BQYQJAHWSA-N;NA;NA 277.1799 154.7 3;3;3;3 277.1799_287 582212.3126 1943365.221 1334894.581 1509118.476 1342745.453 825151.9093 929357.3394 720264.1146 1247133.166 2154424.88 1552538.116 1866596.557 1085097.78 3530470.144 2045353.113 3152729.692 1118135.352 567105.3557 1393183.617 740644.0894 1454096.871 916714.7548 1083526.987 1492633.396 2202174.209 1410215.943 972962.1428 2947067.277 2017674.075 1899643.255 3859034.867 890097.5322 592917.4588 1967519.984 758567.7872 1921918.131 1968341 589584.5288 1202802.43 2641216.935 1695101.973 3518342.13 2010121.994 3074632.949 975904.7297 442225.28 1906639.994 1945727.591 1361690.343 3365429.522 1712098.255 1577657.717 1832953.863 635393.9446 2999588.353 2486483.788 3011238.263 1718984.216 3077952.353 3439328.144 1292163.672 1061504.861 2041843.149 1699781.396 1770763.02 451752.1581 417166.4655 1550866.541 824665.918 1220744.408 1186115.494 931027.3166 1119624.203 710752.5133 1247939.587 964052.8761 1490310.338 2672382.134 2845440.984 1596985.68 712473.7775 466520.3449 747197.815 1465811.348 1547298.507 1946223.467 999617.653 908084.8427 1308696.526 0 1046758.194 1925684.759 839869.394 1360495.041 1306199.806 757040.3794 555839.0935 222075.4912 543638.2282 619343.6399 919958.8569 1613346.858 1502478.303 1350594.382 0 1965481.491 518908.8938 1520335.632 0 1872271.809 1533831.016 1466074.438 2104360.966 1053166.726 2710811.464 1082931.046 612548.9356 1034978.637 645754.2763 1553913.357 1383913.444 1008277.006 1455600.678 1500860.552 763571.7663 1181197.456 1742656.218 2082886.46 162621.5495 754873.7048 3448457.396 1986737.844 827306.6356 1756316.61 792227.4833 2156210.399 1363578.759 3126475.448 595391.4059 1710603.706 2857802.738 4152669.986 4226801.314 3281456.809 3364426.492 2321710.102 1093575.549 624231.463 544660.0782 1729343.799 1264266.318 597414.7959 1478590.991 1558880.23 1627966.945 3106966.183 1663697.238 1587778.608 929823.1598 837146.1835 693905.7813 1752457.186 642516.5609 1337911.635 627934.0867 460408.6992 2143478.258 1974591.31 1658569.898 2478903.052 1544624.038 2856019.476 1390141.086 1519274.575 2685428.118 1426490.479 855603.3629 801720.0265 819022.0123 2065457.247 1481471.594 2857670.409 1461060.985 4169295.836 2231355.324 1860632.327 1203192.303 1111966.947 2154033.467 1407878.443 0 C09623;C10494;C17506;C20000 Buddledin A;6-Shogaol;Shogaol;Sugeonyl acetate;Onchidal;E()-2-(E)-2-Acetoxyethenyl-4-(22-dimethyl-6-methylenecyclohexyl)-2-butenal M+H;M+H;M+H;M+H Multiple NA;InChIKey=OQWKEEOHDMUXEO-BQYQJAHWSA-N;NA;NA 277.1799 287 3;3;3;3 277.2163_15.6 8900709.284 41231559.81 46632455.76 48471043.92 281970.7467 344239.9805 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355215.5078 582411.998 0 0 0 8951102.231 0 0 0 0 0 6582051.386 0 0 0 0 0 0 0 0 543972.0389 272770.7089 44913136.36 43658540.02 41755068.68 36856850.85 53211069.23 51868338.34 1774871.216 1634705.406 1047646.718 1040383.932 1058572.815 1022071.963 1043757.338 1018880.541 973018.7964 1047646.013 1099636.846 943491.5312 0 948790.935 956675.6763 987666.7493 947859.5012 964027.5146 974374.8598 979515.2039 1735608.509 1394116.845 985429.3329 1254490.286 967486.6223 990279.0669 984559.6185 978541.4481 908798.176 928115.2895 924428.7017 968157.424 983210.2561 0 935059.7798 950880.2248 950375.5365 958634.1209 969388.1088 943116.9826 1749177.254 1505256.552 49714275.29 49499407.84 38228028.39 37531928.76 51569064.27 46630310.02 1520063.4 1401886.124 0 549180.9132 0 541493.7368 524039.2127 536012.7735 557939.3458 474353.3926 468412.931 555077.872 516909.6101 547567.4257 453035.471 491905.9922 580315.7058 1178396.552 552546.1648 545552.3142 807704.7979 607394.2515 465397.838 529002.2209 0 568704.5388 508874.7999 529222.4538 554113.2364 0 516946.1214 559266.9577 539637.8767 526562.5688 0 532893.7787 525763.5935 478171.3452 452077.8269 544525.726 1871185.695 1498551.658 46712568.36 46713848.59 39073635.07 36452275.65 47274058.11 46202019.63 322259.8845 0 0 0 0 0 0 0 5663034.243 5578857.582 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3039740.547 0 0 0 310822.0126 0 45171615.87 44100948.25 37559740.94 15128534.87 C04594;C04780;C13798;C14765;C14766;C16316;C16326;C16342;C16346;C19613;C19827 (9Z)-(13S)-1213-Epoxyoctadeca-911-dienoic acid;(9Z)-(13S)-1213-Epoxyoctadeca-911-dienoate;13(S)-EOD;8-(1R2R)-3-Oxo-2-(Z)-pent-2-enylcyclopentyloctanoate;OPC-8:0;8-(5-Hexyl-furan-2-yl)-octanoic acid;8-(5-Hexyl-furan-2-yl)-octanoate;13-OxoODE;13-KODE;(9Z11E)-13-Oxooctadeca-911-dienoic acid;9-OxoODE;9-KODE;(10E12Z)-9-Oxooctadeca-1012-dienoic acid;13(S)-HOT;(9Z11E15Z)-(13S)-Hydroxyoctadeca-91115-trienoate;(9Z11E15Z)-(13S)-13-Hydroxyoctadeca-91115-trienoic acid;(9Z11E13S15Z)-13-Hydroxyoctadeca-91115-trienoic acid;13(S)-HOTrE;9(S)-HOT;(9S)-(10E12Z15Z)-9-Hydroxyoctadecatri-101215-enoic acid;9(S)-HOTrE;2(R)-HOT;(2R)-(9Z12Z15Z)-2-Hydroxyoctadecatri-91215-enoic acid;2(R)-HOTrE;17-Hydroxylinolenic acid;(9Z12Z15Z)-17-Hydroxyoctadecatri-91215-enoic acid;Juvenile hormone I;Methyl (2E6E10R11S)-1011-epoxy-7-ethyl-311-dimethyl-26-tridecadienoate;Colneleate;(8E)-9-(1E3Z)-Nona-13-dien-1-yloxynon-8-enoate M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O Multiple NA;InChIKey=GJWGZSBNFSBUPX-UHFFFAOYSA-N;InChIKey=PBGWNXWNCSSXCO-UHFFFAOYSA-N;InChIKey=JHXAZBBVQSRKJR-BSZOFBHHSA-N;InChIKey=LUZSWWYKKLTDHU-ZJHFMPGASA-N;NA;NA;NA;InChIKey=PSQSSLVXOIJSMX-XAFOFORCSA-N;NA;InChIKey=HHZKKFXQEIBVEV-CXXUKANQSA-N 277.2163 15.6 2;2;2;2;2;2;2;2;2;2;2 277.9102_18.1 0 0 0 0 94387.61122 0 165093.0578 105604.5302 167440.2105 0 0 0 134948.4304 0 0 0 0 0 0 0 104709.4677 0 78750.40862 96376.51425 60008.00169 0 0 0 0 0 0 0 0 98357.55601 0 0 0 0 0 77575.70926 0 0 71849.33063 0 111472.4118 0 39966.238 88139.0192 0 0 129948.5673 0 81951.19167 153612.4987 100087.3485 0 0 115141.2482 0 0 0 175606.5489 0 0 0 0 0 0 142597.5262 0 92995.8162 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147567.6236 0 0 0 0 0 0 0 0 0 77186.10446 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76040.02034 0 0 0 79792.06819 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 277.9102 18.1 4 277.953_114.1 0 0 0 0 0 0 0 0 0 2736806.961 0 0 0 0 0 1557285.626 1242617.398 0 0 0 913097.71 0 0 0 0 0 0 0 1673485.52 1312624.354 0 0 0 0 1832760.228 0 0 0 0 0 0 0 1751861.725 1578730.325 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 993766.7879 0 0 943235.6903 0 1301553.082 699285.2156 0 0 2960407.135 0 746390.412 1283709.815 1081079.128 829747.147 0 1562658.169 1661026.346 707573.9783 1500999.311 1020115.909 1544122.285 0 1341212.776 751309.7176 1201057.78 1256195.004 1080291.934 0 0 0 0 0 0 0 0 2201028.403 0 1659251.787 866896.4225 1460942.772 948795.6697 1232217 1245857.986 0 594793.0003 2737905.419 2087563.581 988472.4445 1393917.973 818476.7933 0 1186043.143 1467691.097 0 0 1197678.102 982636.3727 2089627.343 1753955.36 1232362.07 1921005.576 1597231.781 2207038.167 1563676.326 1682778.084 2398694.999 537601.1603 940761.7747 886347.3041 1119426.889 781459.228 1358380.464 1378554.25 1124094.572 937352.5068 0 0 0 0 0 0 435919.6702 0 1211123.932 0 648862.4301 682475.171 1203077.866 1339555.136 1144330.81 1278427.328 0 1221649.001 1757316.676 1369749.012 1478543.105 1527224.127 1234319.891 1411583.589 1071596.108 0 0 1381135.896 1782324.611 0 803062.7558 1329769.595 1660888.286 1464449.812 1301139.028 1223931.37 1915544.524 1636665.307 0 1326433.267 1122408.555 849289.4692 1667701.452 973208.4961 920233.1926 0 0 0 0 - - - - - 277.953 114.1 4 277.9649_290 0 0 0 0 0 616345.513 1126321.733 1180680.988 1082266.712 1123287.786 1035470.628 1232556.313 1141606.358 1025494.722 1236115.372 816796.8343 1157103.351 1553022.853 1235438.7 1658268.322 1467390.937 0 1745215.08 1569890.912 833721.2701 956508.4145 1520571.632 1128745.773 1081775.67 992639.5448 1253067.308 1290438.723 738659.7968 1347685.255 1411600.419 1370021.385 0 1341303.853 1525778.751 1729091.376 1543568.698 548349.8448 859552.2905 710071.8237 744908.8897 844010.6854 0 0 0 356750.5012 102323.225 0 1220140.269 1546753.594 1183649.534 1243393.759 1066494.658 1641053.388 1493911.115 1504376.509 1818442.902 1492937.817 1242162.012 2151147.774 1786461.791 1782083.483 1575025.521 1392483.187 1426662.931 1158693.4 1425295.128 1205083.004 1492003.272 1556750.88 1409816.035 1114223.07 1013283.045 1119216.137 1099711.141 991977.267 0 846545.7233 992664.5142 1094615.196 1118096.189 926202.5525 1138428.948 1337676.547 1451791.365 1141144.201 1339997.017 1111698.795 847428.6896 867596.9553 299916.2732 100076.2194 0 699172.1821 0 251743.8012 1228882.394 1601055.663 842536.5764 1406549.842 967841.8185 1624025.471 1448288.807 1497757.699 1114520.163 960319.7054 772656.038 1100305.766 804269.3012 990671.414 1165695.571 1332588.477 1029962.383 1221124.209 226441.8877 1440914.417 1708274.569 1792397.047 1417096.896 1400534.655 1223889.113 645219.3516 1367607.258 1218116.437 465531.6995 684016.3581 1116943.836 1327138.79 844578.5994 944077.9501 932636.326 1442836.974 1001434.51 1202623.674 688082.8776 1309784.992 1243531.021 898362.9602 350132.1826 0 280877.2351 0 0 0 1184790.889 1313397.271 741876.2029 1814853.066 1365726.846 1633057.182 1531646.169 1028760.964 1043372.593 531050.5334 711736.9268 1208016.048 1041321.888 1029619.465 775124.3361 1058401.825 761057.4708 978679.3682 1120193.687 1880093.906 1773816.153 952802.1735 581771.4891 982184.2005 1369720.349 1206942.208 1160737.652 407466.3338 1106820.848 1313026.49 1433406.998 1060332.977 861174.0776 1042487.947 961908.1776 817404.7925 435022.5015 916049.208 901507.9331 0 0 0 854933.5461 C16249 2-Bromomaleylacetate M+ACN+H Unique NA 277.9649 290 4 277.9671_54.5 4160532.532 1167532.477 1326773.372 2278556.007 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1490181.776 1699867.749 2577989.45 1632423.506 1325081.871 1670217.415 0 0 0 0 0 3108070.043 0 0 0 0 0 0 2276309.737 0 0 1027595.114 0 510620.0347 0 0 0 0 0 0 929182.6062 2157897.894 0 0 2117304.573 2246328.844 3745237.72 2550878.648 0 2058125.941 3180575.949 0 0 191462.3488 1822983.958 0 0 0 1989844.59 2339869.756 1950396.773 1892145.05 1622528.311 1594200.454 0 0 2144520.794 0 2029906.29 100912.8434 1057668.446 1378178.31 2549584.771 1285112.302 0 2051367.619 870861.4191 3727304.994 1795970.795 2729493.558 1501578.786 4249763.253 2130259.777 1354137.935 1039116.758 996821.2749 0 0 2014079.633 3567732.516 839837.0545 0 2431208.09 4436006.174 1260928.421 1560536.985 1803562.474 1886735.026 250253.2976 2010727.601 1782305.065 3344946.07 1466011.816 2245848.709 1392856.027 1322952.347 1964065.973 1833886.668 1824808.898 1860327.568 1572725.638 1549905.958 975611.7865 529873.5361 737490.9001 1842013.349 694738.651 3360691.414 836439.3964 911131.9275 741121.7563 0 1391136.68 2150595.982 1126216.3 1286950.356 1609605.679 1269381.937 726561.0336 1833207.566 2134532.913 2196859.608 1052797.588 2118168.931 3192533.811 2902161.563 2070586.92 2754786.163 0 5034381.785 1525979.036 3284919.141 2142105.652 2223929.669 2334505.945 2930251.153 1929165.276 987463.3537 1372644.189 1539384.472 1729398.805 1994344.629 1836785.32 2014594.863 3376989.018 C16249 2-Bromomaleylacetate M+ACN+H Unique NA 277.9671 54.5 4 277.9752_71.4 0 0 0 0 736809.8157 1484677.524 0 0 555918.8278 0 0 0 0 0 0 1229631.964 0 0 0 0 504094.0957 0 0 0 650144.6928 695724.9763 0 0 0 0 0 0 0 0 432574.2052 0 0 0 0 0 0 0 0 500719.3694 528727.8865 584264.3635 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 509044.8789 0 0 606765.849 692908.5563 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2557428.911 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154574.8468 314917.7364 0 0 0 0 0 0 0 0 0 0 0 0 1260277.854 385259.203 0 0 0 0 0 394626.2882 430695.1238 0 0 0 0 0 0 385160.2877 0 0 0 0 452342.3993 0 423465.0014 0 0 514609.5946 0 0 313498.0955 212123.6014 490728.8895 369422.9579 351678.4305 0 0 0 0 - - - - - 277.9752 71.4 4 278.0167_86.4 0 0 0 0 0 3921114.627 0 0 0 0 0 890164.9342 250683.2815 0 0 0 108890.0446 0 0 0 0 0 0 175104.3009 0 0 0 370593.6307 0 0 0 0 0 291685.9567 0 0 1626325.501 0 0 198751.1116 0 1148103.588 0 0 0 0 1199656.799 0 0 0 0 0 0 0 754090.0336 0 0 0 0 1950562.036 0 1655480.664 0 331374.5481 790527.4403 0 281663.9053 419369.0803 3960002.063 1256226.158 0 2046112.417 0 0 1882555.753 235532.4639 605651.6302 559931.4906 0 213090.2592 472989.2785 344404.941 3333917.498 987137.0214 0 1249598.655 285814.1161 0 0 0 444966.0577 0 0 0 0 0 0 0 13327995.11 0 0 272578.1075 364872.7057 361014.103 453462.4226 0 0 0 0 453570.0361 0 0 336515.064 0 0 381062.963 0 0 0 426993.5889 0 0 438689.0904 402622.0697 0 330061.0622 0 652890.6252 0 0 0 0 0 0 0 0 0 0 260550.3228 0 451402.3688 319805.4547 0 0 0 0 0 0 887781.6592 0 378468.1773 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298360.7136 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 642171.6139 0 0 0 0 0 0 0 C01690;C07117;C20220 Diclofenac;Meclofenamate;Meclofenamic acid;AM251;AM 251;AM-251 M+H-H2O;M+H-H2O;M+2H Multiple InChIKey=DCOPUUMXTXDBNB-UHFFFAOYSA-N;InChIKey=SBDNJUWAMKYJOX-UHFFFAOYSA-N;NA 278.0167 86.4 4;4;4 278.0251_82.5 4929000.236 1980286.518 1692392.693 1548479.117 745486.9565 820961.7016 147614.9101 226429.8942 150832.1571 396983.0075 681912.0543 0 0 437298.6604 475519.9227 446342.2679 293203.0427 128384.0176 259418.3659 189032.1433 321762.8933 641547.0225 0 122433.2997 851093.0277 788927.5839 0 169278.5633 372544.5826 285911.8148 145579.1143 181256.9118 478149.061 310523.6344 274761.3013 0 0 0 177277.5925 0 226119.2854 0 607655.3961 477405.1928 917535.5429 933557.9492 2059698.371 2078954.067 2003894.15 2668227.462 2419780.3 2250847.552 205598.4113 218426.194 0 354570.9824 343433.3691 75469.76221 0 0 0 0 0 116070.3926 0 0 0 0 0 0 630642.251 0 218421.7623 249008.2353 0 378597.8693 0 0 989732.6406 196107.7577 0 0 271580.114 0 218708.7199 0 0 80690.39724 163585.4284 0 0 165638.1728 914523.4212 865019.3478 2288347.6 2537498.861 2657541.89 2256104.343 2993982.753 2971772.916 149427.4216 176448.2816 382315.5421 0 0 178358.9838 0 107295.9184 253560.1732 0 0 0 703006.6601 677206.988 0 278402.4173 216786.1649 206657.1067 291817.5718 175175.432 148885.3636 163466.4099 0 0 0 550922.5517 154091.2484 333359.5091 0 295628.3324 761482.4554 0 0 0 0 140035.9048 71789.56757 213551.211 575317.2346 1518613.786 755305.3836 694222.622 2583073.26 2719807.888 2441369.249 1591792.334 2509494.522 2387037.7 242869.0002 229913.014 350901.2642 0 56679.78002 1054095.212 0 143335.6433 175527.7496 0 301560.146 245124.4878 547140.4348 371775.2397 253505.2942 599465.5389 0 0 470298.3205 407443.4482 628752.5136 391834.2664 228733.4542 0 114478.9312 293369.7837 0 0 177622.8156 240581.139 275748.0075 281836.4312 0 240673.196 280198.5758 250959.8903 191878.8134 616260.2488 606896.1142 2223616.045 2612624.071 1786856.285 4380274.477 C14442 Fenitrothion;OO-Dimethyl O-(3-methyl-4-nitrophenyl) phosphorothioate;MEP M+H Unique InChIKey=ZNOLGFHPUIJIMJ-UHFFFAOYSA-N 278.0251 82.5 2 278.0638_70.6 0 0 0 0 841816.8954 1287951.091 0 470728.689 2652602.864 1402128.868 0 364569.8448 0 389229.7945 0 0 0 555660.8232 0 0 0 0 321837.0145 1178134.227 656697.8401 1148909.054 0 1326523.798 1507427.577 0 0 0 0 0 2140645.175 0 0 695513.0586 0 0 0 0 1365443.453 0 565828.3342 1325807.214 0 0 0 0 2315911.095 897377.4846 485696.455 289417.4696 0 0 0 802899.7048 0 0 0 0 0 1311264.43 0 2081068.2 0 1716366.108 0 0 0 0 336476.7949 358908.4829 0 3667612.196 0 0 609643.4176 1787482.679 0 0 0 0 0 0 0 0 2230642.251 0 0 1017182.207 823232.8233 383397.2395 993441.9359 0 0 0 0 841581.3812 129133.0045 258752.125 0 0 556957.8592 0 1597779.357 0 0 0 0 2284925.966 0 497481.6314 0 0 0 0 0 0 336272.6674 208664.4979 0 0 1580435.539 0 4086362.47 1772371.117 0 0 1536383.302 0 0 1506699.237 0 2450091.271 0 1611566.84 0 626545.233 229326.2099 1033592.277 0 0 0 0 0 0 127262.0216 462847.2096 2397908.095 608731.2225 2695338.518 685848.3278 0 1279868.714 0 0 0 0 1950994.446 1484843.075 919110.5607 1488532.771 0 607146.7637 0 0 0 425898.0286 455360.9905 0 365947.289 1626755.577 0 0 745369.5695 1398938.701 0 1046245.144 0 1234086.025 2031084.952 1424779.53 897894.9561 215332.4208 312520.9322 0 0 0 839104.9571 C08249 Pyrimidine 5-deoxynucleotide M+H Unique NA 278.0638 70.6 3 278.0854_70.2 0 0 0 0 0 0 108911.993 355645.3192 960507.7635 0 1235984.708 2273987.477 1183049.545 286767.9019 138817.7185 309265.3735 1766744.25 1297751.852 0 440409.3579 320559.9246 809900.1136 307672.3844 0 0 0 630956.6378 0 0 0 575453.6386 195338.8345 1888011.048 232771.3519 0 3894366.855 578247.8237 970628.935 0 0 0 300680.4675 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 591008.6242 0 720695.205 1132340.301 0 0 0 0 0 0 0 0 0 0 0 0 0 1078013.007 0 0 0 0 0 0 0 185150.5103 1819981.673 0 743692.4119 1064819.085 565931.7024 0 0 0 1256423.043 0 0 0 0 0 0 0 0 0 0 0 0 260215.9929 0 0 0 0 1098420.61 0 0 1156673.419 0 321103.8334 0 0 0 0 0 0 0 0 0 824592.566 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288936.2884 290790.081 255278.4285 214528.1655 303362.7959 0 724677.5772 0 2105582.716 0 476083.0389 1316858.31 0 0 3601835.062 312927.5876 0 0 1203981.496 656812.604 0 592576.1454 411316.7828 429888.3826 380552.356 436219.0146 685103.6444 0 569283.5106 0 1331368.627 0 1692988.143 0 0 0 0 0 0 0 C03150;C04874 Nicotinamide-beta-riboside;N-Ribosylnicotinamide;1-(beta-D-Ribofuranosyl)nicotinamide;2-Amino-4-hydroxy-6-(D-erythro-123-trihydroxypropyl)-78-dihydropteridine;Dihydroneopterin;78-Dihydroneopterin M+Na;M+Na Multiple InChIKey=JLEBZPBDRKPWTD-TURQNECASA-O;InChIKey=YQIFAMYNGGOTFB-UHFFFAOYSA-N 278.0854 70.2 2;2 278.0979_94.8 0 0 0 0 1246902.928 1313435.879 0 0 1340797.609 430794.5353 494762.5584 1008770.412 299788.647 224729.7132 821485.9648 67558.37304 111148.0639 0 402887.6917 0 383684.2083 0 0 324754.0671 1027269.862 1097071.93 0 0 723424.802 0 0 0 0 0 0 0 447459.9948 204853.3235 0 0 0 259375.1617 91581.69287 0 387893.236 849593.8043 0 0 0 168362.3371 0 0 0 0 212056.6595 0 0 0 0 0 0 0 547904.0757 0 255856.297 0 0 0 0 0 0 0 0 0 705063.8835 321438.0482 181114.0398 0 0 379464.5938 0 0 0 998805.1224 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226303.8284 0 1012474.614 0 0 0 0 331639.0614 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 418310.6328 0 0 0 0 0 0 793267.5077 0 0 877744.225 702185.0098 0 192512.0559 98698.82008 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 609197.9136 0 0 0 0 636425.9284 0 0 321072.8927 0 344804.7316 0 0 0 0 0 C08496 Lycomarasmine B;Lycomarasmine M+H Unique NA 278.0979 94.8 3 278.1229_91.7 0 1018393.483 0 0 280794.0514 122422.0367 0 0 832588.0101 362073.3909 914862.6421 1340370.954 4150649.465 373026.7129 0 808210.777 297729.7807 0 329390.9574 1255468.172 0 0 1764926.358 779045.2657 146903.3483 36413.2268 778962.713 220223.0105 375598.9394 417282.5013 0 0 0 411825.5908 0 1667711.243 1125829.599 2354224.76 206390.1085 605143.1367 0 2522326.009 543560.1595 918020.0607 0 128684.5017 0 0 0 0 0 0 0 2686544.913 343144.834 0 0 0 660846.9183 747577.692 0 360468.4019 0 283264.5468 369524.4675 0 514888.8555 571417.3636 418192.2789 478740.1755 1099175.481 523883.4005 0 2015510.815 515979.3098 788661.1006 915880.2899 0 0 419514.4245 1231089.688 1715816.936 376241.6483 648995.3963 0 4274982.168 300233.382 1249689.59 383666.0973 0 0 0 1465855.287 0 0 0 0 0 0 0 0 0 701275.0736 0 2510188.333 0 340232.3787 0 0 1678198.904 0 1148614.923 0 397302.6877 0 0 0 0 0 337554.0946 0 0 194389.0661 130155.9679 1589293.977 405266.8012 334348.1147 567547.3854 993644.519 392416.9517 0 119060.7072 3864921.031 0 859728.498 0 0 173474.113 0 0 0 421375.8551 0 0 0 0 0 0 0 0 0 0 0 0 1346864.35 308895.4914 0 1095447.525 439242.9028 500940.682 0 592075.5593 0 0 0 279256.9162 208277.7889 0 0 0 442009.3038 1071477.782 0 0 587750.0562 976536.7299 515820.0554 246523.8137 0 438525.2244 1900519.814 538389.0631 319257.2659 303081.6935 2081987.234 0 0 0 0 0 2193471.968 C05283;C18048 (5-L-Glutamyl)-L-glutamine;N-Succinyl-L-citrulline M_[+3];M_[+3] Multiple InChIKey=JBFYFLXEJFQWMU-WDSKDSINSA-N;NA 278.1229 91.7 2;2 278.1833_11.6 0 0 0 0 0 0 109185.3936 0 106358.4205 0 0 0 0 241211.2921 101689.5548 126316.6861 0 96961.74851 0 141518.1582 66875.60977 0 0 0 0 0 0 103707.5444 100990.7226 136495.6491 0 0 0 73938.21123 0 0 0 0 155874.7753 143139.3861 0 120635.806 71472.61147 79817.77412 0 0 0 90341.0805 0 42730.33756 0 0 355968.1418 0 133599.9577 90699.92752 153444.5786 154155.1423 128400.0608 86056.10204 147679.2166 161741.8689 238962.6612 97227.35061 36313.29004 112115.4712 0 155115.309 0 92578.99605 112044.3477 0 0 0 55374.71413 94138.34447 144637.682 68585.22676 120674.1066 97170.82088 141174.1035 76235.69607 147087.7512 0 59906.15111 0 0 0 93613.97666 0 76295.07746 118605.6551 0 0 161260.6113 0 0 0 0 0 0 0 88419.41333 110063.7104 116495.6001 130239.2371 103707.0651 114811.1292 105001.77 120214.1774 0 135813.8425 162030.9914 134318.4858 194406.1404 164096.4496 176358.5248 30484.24965 0 54854.3998 0 0 115305.7356 145232.4325 121091.2761 83214.00705 110491.0985 170180.4595 120388.7444 75637.65031 91692.54391 105211.9527 0 128732.343 133040.3346 147043.0631 84869.38343 106651.6285 159647.2494 112716.5764 0 0 0 0 0 0 0 0 0 165020.8735 75652.67559 79675.36089 101754.161 150873.2657 105648.133 88554.30347 163824.9779 151075.3544 264407.521 0 46066.47404 0 0 0 0 0 0 0 173831.5193 0 115715.0907 0 0 79247.19209 120017.7932 57207.26867 0 108135.1895 32123.9319 65534.05737 0 0 184781.0827 153712.664 129896.1465 0 0 0 0 0 54440.19495 - - - - - 278.1833 11.6 4 278.2115_25.9 0 0 0 0 16228239.81 16097691.13 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15098698.73 15329493.56 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14179758.55 14468635.06 0 0 0 0 0 0 19077142.31 19518584.02 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18801389.45 18442364.37 0 0 0 0 0 0 0 920860.0098 0 0 0 0 0 0 0 0 0 0 18544295.26 17045364.36 0 0 0 0 0 0 19226088.92 18972128.19 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19424873.84 19807686.92 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18473330.46 17383870.52 0 0 0 0 0 0 17993537.97 18228446.22 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18576670.11 17468354.01 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16723605.65 16592138.25 0 0 0 0 C07187;C19129 Venlafaxine;Terbucarb M+H;M+H Multiple InChIKey=PNVNVHUZROJLTJ-UHFFFAOYSA-N;NA 278.2115 25.9 3;3 278.2689_12.3 618137.4628 4284971.463 0 0 0 0 285038.5716 304084.2559 239991.0764 258694.0043 233395.2303 0 259786.5285 385837.2083 457037.8246 525327.5556 465317.8687 383540.6087 297459.9568 271625.6613 242286.3569 318032.4992 255954.2146 259246.8615 0 0 276882.5151 518339.7727 498570.324 489392.2168 405005.9382 1609490.631 278313.4617 250236.0811 0 241966.5891 680244.0122 0 220704.0116 246343.4692 351446.8169 1212984.638 511600.3421 505822.2875 11275395.06 0 9260688.583 4302698.318 0 0 0 0 0 0 7644744.91 329661.883 329728.4473 231650.2683 192003.6602 160389.3601 146233.4456 148728.353 173709.1385 258630.8102 285342.8969 161077.9244 169644.0032 173933.6362 0 151177.1048 141759.8187 121462.8716 0 0 163338.1296 155600.4945 274359.1506 298620.2875 268285.1533 259202.8869 284298.5901 270586.0193 231017.279 222335.3406 162486.4513 185597.3122 163507.5233 111638.3498 143785.6357 0 139536.5065 168935.03 0 17014949.92 6817615.941 6893428.971 5591626.457 5585638.641 7113362.855 6679074.423 0 0 97458.76799 65867.135 105835.9486 80921.45465 94637.14579 47023.31306 173420.185 328269.6644 267515.6008 249231.569 233062.6702 236693.4708 243556.9843 230050.0059 147768.5285 84165.83674 104978.4262 115745.8005 0 0 83487.3538 84460.5684 101109.9064 76002.03653 109197.3565 247693.2297 248469.0675 248696.451 211604.9385 162491.4418 110841.3857 94390.09131 90967.33655 119315.9211 74090.61504 113457.6293 72496.59688 106156.0192 0 9344990.955 5915062.95 6318830.318 6156000.079 4439060.729 5589898.69 6400977.4 0 0 29280.25123 25749.75281 42886.65469 38545.5321 13433.44366 93027.40377 181616.2236 219647.7946 186039.1758 93672.77057 38256.89108 46218.97212 0 35970.29801 40850.8245 57565.47302 59029.13551 0 0 206151.9889 209565.4966 220155.074 167030.7421 86732.28056 44669.64429 0 21854.85709 20421.08156 40465.33051 23241.80436 25485.72459 0 130390.2738 222403.7889 225820.1735 10139633.3 0 6627770.61 6182272.533 0 1858565.574 - - - - - 278.2689 12.3 4 278.569_137.8 0 0 0 0 725275.7164 550381.6357 0 0 0 0 0 0 3486987.375 0 0 0 0 0 0 0 0 0 0 0 693935.0255 614303.7872 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 679366.8884 771838.9587 0 0 0 0 0 0 445217.1299 452990.8909 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 446173.0109 408869.3806 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 912382.0101 865503.8647 0 0 0 0 0 0 445149.9045 516278.2828 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 449231.9105 437642.9084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 668665.7429 409241.0639 0 0 0 0 0 0 295170.2106 863218.6346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1410966.335 1008267.864 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 610667.1566 755785.5104 0 0 0 0 - - - - - 278.569 137.8 4 278.7229_48.4 0 0 0 0 0 0 590664.2049 949863.6098 1790271.723 435892.1682 2071116.206 2146211.245 4371616.312 997146.7504 2165781.283 1902956.969 885124.8916 1376678.243 2427986.509 908471.7502 2142615.641 764968.426 0 3902336.212 0 0 2314029.526 1598955.972 1337803.145 0 685740.3085 4690871.441 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243291.115 316737.2355 433423.3993 211841.3523 233274.0204 222173.0157 205117.6222 322402.6765 190166.3523 183661.1123 195566.6872 173802.0138 180493.3618 237693.285 293404.3441 350341.2964 271893.3896 240573.3941 214078.4046 179272.4918 223805.7117 198275.7499 232930.2009 185880.5521 195975.2621 280063.37 197126.3715 281835.4727 213417.8149 260967.0712 248912.8787 334601.7211 312025.6964 204138.1856 164085.6374 263314.7285 282885.7518 365107.418 247175.3959 241843.0764 168524.3325 235765.5651 193616.3534 200542.0506 215538.9287 137641.7121 155264.9372 191119.8308 282653.1498 206385.8781 127807.5163 285241.6313 256816.1534 198610.6968 263591.038 195654.1632 175257.4569 364218.9866 304072.223 260184.2302 309041.0342 351241.3102 303290.2475 203521.0871 178591.3467 258918.2905 219717.3126 200239.9776 118363.9986 179433.1012 206958.857 283869.5503 137369.9574 270986.2639 216924.4558 208245.1735 354247.3062 292915.4999 306941.2678 224083.4104 246558.5484 240150.4418 184251.7574 177657.8951 281244.0041 191928.4805 213520.4869 179645.1273 190511.3711 312786.3314 226122.0655 297100.1272 203320.5043 191807.0033 343517.8174 278604.2979 201710.0003 210053.5436 420323.0565 204052.3483 289098.285 330988.9015 231547.9211 268092.4246 252750.5299 261420.1238 215451.8247 205085.6494 193282.9881 209828.8481 246622.6406 - - - - - 278.8943 16.6 4 278.9033_12.5 252218.8216 60770.90626 29622.27274 63335.83656 221213.1134 240873.6404 259024.0216 207849.9356 290409.4249 167373.2087 320949.5464 418802.2735 238458.6795 196483.168 210608.4627 211380.1232 247376.8567 212656.226 215109.8154 397401.4204 336262.3257 431438.7816 294354.5276 367600.4659 402784.6383 315727.4319 234753.5277 242186.5539 393613.7854 269500.5166 335772.4258 328930.6424 327600.4597 344841.0268 468377.1409 250452.5917 460566.919 468726.6149 597134.4605 517902.4729 617406.6806 606219.8762 555473.8846 563057.5618 587482.3424 498744.5704 454395.9076 310911.3708 236837.1927 287970.5787 484431.0311 0 443155.0426 486028.4081 512308.9708 555941.3182 600331.9967 499606.7639 576505.4322 650683.2218 469569.6964 562454.5027 580204.6554 447840.747 236847.3531 189962.9699 257576.1518 211587.4454 278420.8156 255146.8889 275539.1579 246581.9797 380434.2347 398894.5497 344773.8011 353366.0493 344637.7572 304388.282 274014.6847 180900.7518 240571.9625 204740.6603 0 240861.6254 299772.5523 194347.9456 191922.2628 261243.4795 278618.0468 362363.8255 279662.1351 278133.1055 213088.4851 200995.5467 0 248626.5442 212308.6735 235078.6846 236606.508 183774.6809 348659.9546 456679.5019 430578.1887 432398.5389 295274.0181 412300.8331 315884.5742 338853.4987 586528.3982 430332.6972 466178.9903 0 274775.6867 324948.3668 350887.1192 384166.2729 314893.1187 0 444475.894 414034.1266 440963.0967 461637.1918 375225.0197 357909.413 341120.2721 357999.3578 380540.8384 269320.825 0 190245.7535 278117.6714 0 0 298478.1975 406185.001 386343.5141 334095.5027 0 137175.0363 412986.5588 255834.0601 0 571066.1489 134849.6751 110834.4205 0 280753.543 0 285921.1117 273047.265 309574.0537 271690.2723 278591.3419 236408.0913 248661.2158 289756.7139 0 251029.7662 0 328927.3403 280336.2859 307738.3085 311612.7058 267584.9648 0 305181.3645 299579.2344 283750.2584 279408.9239 296630.4315 333271.0937 329901.1263 308933.4222 353847.2181 394892.1057 344021.9066 335032.2257 323868.5283 1017481.562 327734.4595 342949.2256 340108.1559 345658.001 385900.7502 344507.3575 353256.8249 340416.6564 311032.4533 349296.9294 293027.4141 316838.3276 - - - - - 278.9033 12.5 4 278.9102_263.2 260731.9254 375063.3826 260516.4325 1283913.53 583923.4965 977994.5417 1536579.036 359268.0865 1603976.808 276093.5836 1112379.655 750260.7884 1178639.404 430346.2561 1345843.751 414185.1746 1461210.458 208592.3747 499991.3428 571208.7539 1085996.255 484647.3661 858071.3207 451811.9985 446454.7352 919675.3184 356973.0321 294040.0511 277656.1832 442469.7746 510015.1872 442060.4487 632881.2673 549116.8665 1119068.112 484104.324 252598.8928 899691.9459 454483.6681 365052.5783 613452.4298 375360.4313 538773.8716 698518.1866 580489.9767 441863.3003 0 848624.3341 347915.7009 0 3245597.301 2940778.59 665319.7394 521529.8295 663903.5063 489273.8218 583822.0463 579583.6824 910442.6606 667174.9165 0 330768.3415 617749.9326 331387.5445 627313.3815 633213.5927 734718.0477 1006249.05 379907.2822 391694.0256 381368.504 793860.1414 730303.8325 454471.2392 499523.1969 813214.1109 473337.628 382540.9468 536318.5068 281191.5206 522798.7853 356992.5156 496835.1203 308111.9561 472189.8074 703215.7532 516623.7781 763534.3934 721411.1108 319076.1352 474800.6737 657081.938 717305.1292 558978.2359 353639.6393 344899.9705 372315.434 0 0 33847.27015 381399.0498 0 325308.403 1332492.506 1308194.248 974746.1615 0 791318.6206 1235135.901 981390.0222 575130.8312 860534.1712 736143.0687 950393.6307 1410754.23 435541.9163 690581.2903 693507.1066 592617.8886 794984.2769 124239.2787 740200.6932 525634.2953 1120727.927 1132081.436 334869.7884 1128809.255 575767.0258 1203343.513 757942.5299 544187.9584 515384.7042 734738.7673 869364.0083 443906.668 667958.6959 1039119.021 0 738840.1113 1157352.831 232827.2794 685541.484 94328.3375 0 136520.6971 114732.0053 147719.3845 271544.5844 932087.879 330484.803 1365021.524 1109171.849 1011831.884 471988.6088 1294830.847 921071.5845 1301853.855 1006607.874 903723.5635 727560.8744 1127835.803 785105.717 1243588.26 0 277256.7845 802408.8912 1075117.757 563088.7833 567257.2927 867696.853 595692.0817 822578.4162 489385.9613 687398.6489 591418.823 935061.8621 705166.9484 497346.2672 442074.5163 806299.0302 395269.1994 917609.4121 945350.6775 950637.7941 409741.9003 620353.3334 722077.0725 0 0 578188.0579 2434231.224 - - - - - 278.9102 263.2 4 278.9794_67.7 15478407.67 2809465.765 4189260.592 4140056.553 9808531.603 8913523.582 3255532.4 3951325.252 4060153.938 5403205.663 6516509.385 4672235.479 3872667.568 4945823.695 3267863.266 5395220.131 3640335.501 4523500.025 4104730.429 4288189.741 6624740.536 6830284.415 5159482.586 4456683.474 9031340.524 8819129.159 4194958.068 5014421.817 4161593.839 3810328.393 4057830.605 4356309.558 3809416.915 3618294.291 4462687.206 3741263.99 4139003.377 4622470.757 3253473.149 3957062.734 4174034.872 5586105.476 5670296.865 5385384.053 8169881.984 8797041.636 3923793.102 3937580.56 2484613.47 2096059.139 8085322.424 7498599.183 5451279.587 5892238.507 4263933.734 3771408.42 4549759.925 3791563.171 3713991.57 4707697.802 4137013.049 3342102.239 6613020.269 4091956.16 6137982.792 3555771.643 2812889.4 6910880.388 3772249.685 4274397.882 2411354.035 3836720.593 5565787.252 5031642.018 4852495.191 6841369.57 2597443.915 3091456.278 3432109.201 4175996.075 3217336.029 4503151.758 6938018.684 4382327.276 4731980.685 4175381.707 5323610.489 3326790.521 6487331.111 6937885.338 5183122.75 6107206.461 11004757.9 10911811.75 7456376.764 7773382.813 2127780.06 1772708.872 6210097.397 6940338.643 4170632.142 3825935.707 5140948.402 1925731.843 2072838.904 5191170.917 3887732.622 2897728.766 4954670.657 3531418.983 3771898.259 5818068.331 8070151.429 7085163.403 3382329.251 4045005.703 2327794.949 6550698.889 6801848.919 4970398.262 3777515.728 3987804.899 5724713.95 3249695.391 7418445.955 7741006.625 5548762.741 5077077.262 5354052.252 4819555.04 8299033.714 4228089.178 3879197.327 2618712.546 5933673.215 5515555.527 5008268.766 4959796.471 8051202.206 6118945.654 11281021.57 7800850 5539912.359 5412427.499 1532785.457 1227835.835 4740743.18 4561726.693 2072750.706 1981558.027 4850735.796 874318.401 2692160.87 2193614.529 6755542.696 5920599.425 3903836.591 4618525.626 3770558.726 4223977.851 8291495.418 8373766.57 6420438.583 5635086.473 4663852.401 6936233.845 3968619.714 1853236.869 1821936.974 7316954.299 7750879.801 6924147.099 3545180.847 7146600.23 8632249.923 6749181.801 8673775.98 5045850.216 4544439.814 7583915.512 8043315.96 4736842.001 4358207.146 6877717.52 5493316.202 7197591.943 6845838.949 5079830.751 4856701.664 700613.8727 3613743.776 C02812 Ascorbate 2-sulfate M+Na Unique NA 278.9794 67.7 2 279.0064_67.1 0 0 0 0 294356.276 0 635463.6543 68085.54678 363691.2237 0 0 2352364.617 1947032.834 486437.5495 383204.6871 946141.6462 2246496.577 123918.393 1190064.838 623673.1081 719053.9612 0 3006825.87 2807437.79 1014279.711 1085017.335 4879593.693 3869080.708 1612255.873 3117181.418 1908295.752 3351473.013 1373297.737 902008.699 1133346.061 7244501.676 5264894.89 1241135.973 1628622.502 3082399.646 247553.853 1527167.343 475532.7453 595255.8638 2087406.746 1976516.361 0 0 0 0 0 0 440387.7132 1259335.819 1049259.212 0 334174.4757 767099.0816 1427575.468 2041839.935 1203743.436 2063047.8 1506956.122 621719.4853 520110.9381 590314.9719 662418.7186 856137.6536 4223722.565 1657164.07 416313.8991 1659968.543 771411.7573 838125.3672 3686411.633 779422.3409 1171920.314 957361.1621 1405896.416 4088077.329 1354879.198 915252.8167 2703907.437 4396503.405 713433.1052 6116823.371 2194066.101 1082239.068 828750.1612 3336270.743 760831.2832 5317957.943 2793283.322 2997516.401 0 0 0 0 0 0 1490821.194 1110070.858 1119302.08 1313534.719 1779268.15 831181.4565 1374813.252 1110616.021 1291758.056 9092342.416 1269811.298 1126913.102 2003275.965 1080344.656 2316123.152 1106099.194 1519373.217 2024440.813 1260106.343 2160252.367 1188005.534 1109987.483 1109660.194 1583757.651 2010118.814 1292556.45 2308611.989 1116960.649 2565106.462 1389698.57 1906748.885 1404450.106 3323641.944 1380077.827 3009374.514 1582000.324 2119435.846 1398370.176 1396660.867 1583879.249 2242080.587 2226730.017 0 0 0 0 0 0 488895.0081 1047659.961 0 290901.7125 554128.6958 1248540.928 822071.2584 1746984.444 1321980.989 2274934.465 893708.7299 6370467.549 471647.8785 808512.2724 1810697.21 2166977.086 0 3168480.231 719252.1882 557794.0075 489143.2203 1358926.626 1385009.251 748815.2084 498630.4415 3414350.447 952542.2506 4835527.04 2853354.749 862068.6846 0 4804616.259 4113791.123 2502088.849 2004955.116 1269584.709 2582058.835 2841844.756 2594193.2 0 0 0 0 C06742 2-Hydroxybiphenyl-2-sulfinate;2-(2-Hydroxyphenyl)benzenesulfinate M+2Na-H Unique NA 279.0064 67.1 4 279.0311_106.9 0 0 0 0 0 1346735.061 0 1006965.041 0 0 0 0 1809202.213 0 516085.7394 2154218.762 0 0 0 0 0 1405425.538 0 0 2549319.496 0 0 0 733044.2186 1116385.874 0 0 1542801.779 0 1228844.726 0 3147112.834 0 0 0 734400.4776 1813444.125 1054354.613 0 1480827.813 2013437.818 0 0 0 0 0 0 0 0 3825931.365 696112.8448 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2967917.243 0 0 0 1040734.297 497200.3858 0 1141701.178 872110.6912 0 0 720694.2439 1175327.642 0 0 1469263.082 0 0 1232546.5 0 0 880505.6419 0 0 0 0 0 0 0 0 0 962859.2859 0 695624.8456 1536720.182 0 0 2660964.698 0 1057169.266 0 1553402.106 972102.3555 0 424386.9149 814054.5328 390795.2664 0 0 0 0 716579.6461 882683.985 1144127.231 1456396.734 0 789027.7487 4036588.388 3025563.794 1882327.084 1012143.223 1194309.836 595615.4036 1332440.805 613197.9827 1303209.485 0 911378.3676 601961.8823 798761.7375 527952.9596 0 0 0 0 0 0 0 0 1023256.458 0 0 0 734665.6128 839579.8735 1968464.976 1196380.631 0 795931.1264 1152655.769 2031823.659 2245558.312 810422.1299 0 404815.8156 0 0 0 1511329.932 1688615.82 767029.3389 0 1015333.381 2396732.185 4048457.343 1058670.951 3966667.012 2683164.939 781042.7564 737800.3305 666800.8309 805916.218 0 667379.9039 381360.0008 726517.9212 0 0 0 0 C00813;C06921;C10541;C11116 Barbiturate;Barbituric acid;Malonylurea;Clorazepate;Clorazepic acid;Wedelolactone;1-Methylparabanic acid;Imidazolidinetrione methyl- 2M+Na;M+H-2H2O;M+H-2H2O;2M+Na Multiple InChIKey=HNYOPLTXPVRDBG-UHFFFAOYSA-N;InChIKey=XDDJGVMJFWAHJX-UHFFFAOYSA-N;NA;NA 279.0311 106.9 4;4;4;4 279.0383_90.9 0 0 0 0 0 0 0 0 0 0 2717768.352 0 0 0 0 0 0 0 0 0 0 69313.62079 0 0 32492.83818 7654.535659 0 0 0 0 0 0 0 0 103083.2767 0 0 0 0 0 195615.084 0 0 53570.61485 28766.85601 50856.98552 0 0 0 0 0 0 361702.8137 142435.8849 0 0 178945.271 0 0 0 129608.5235 0 257995.2622 159701.7336 0 3709774.451 203652.7394 0 0 0 0 275805.1084 150037.3212 152769.3976 181396.0879 190583.8232 0 0 189349.0986 0 0 197340.8157 0 191315.1422 223692.4763 0 1706200.248 1529363.017 184327.2419 218132.2784 158575.143 0 240208.2628 245373.5219 0 0 152228.1727 1515952.823 317760.2847 2006318.133 78929.14104 36248.9782 348358.5215 0 0 129941.583 0 570766.7455 519940.0859 0 0 0 0 0 0 105547.6278 0 0 0 0 74317.36664 41671.27378 0 343543.965 0 0 237331.0848 0 0 0 403823.0621 0 0 201779.8655 0 65194.60174 179043.9877 241997.5011 599641.9417 196726.7062 1821986.797 497406.3831 0 327220.615 215783.9714 41343.29256 0 0 204620.8942 3469828.256 137187.3021 0 0 0 139666.1163 189449.4825 207748.2516 0 0 0 1172449.815 0 0 0 0 0 0 10959.39014 0 322490.6163 0 0 0 0 0 0 0 0 279216.5991 0 0 0 91753.81852 101205.3877 201448.5186 254262.1718 249324.239 222352.1527 269128.8666 120627.0793 827110.2087 C06367;C07431;C17946;C18250;C18263;C18264;C18265;C18266 1-Carboxyvinyl carboxyphosphonate;Carboxyphosphonoenolpyruvate;Phenelzine sulfate;Carboxyphosphonopyruvate;45-Dihydroxypyrene;16-Dihydroxypyrene;16-Pyrenediol;18-Dihydroxypyrene;18-Pyrenediol;1-Hydroxypyrene-67-oxide;1-Hydroxypyrene-78-oxide M+2ACN+H;M+2Na-H;M+2ACN+H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple NA;NA;NA;NA;NA;NA;NA;NA 279.0383 90.9 4;4;4;4;4;4;4;4 279.0477_56.7 0 0 0 0 2617722.425 4366144.989 4503215.862 3329979.445 5497577.566 5583942.911 2037203.471 10663682.35 6481015.827 4884099.674 2234408.694 3940463.947 8276733.521 4065237.655 3457337.55 3710369.702 3946793.399 1955473.157 5220208.917 8765196.731 2599190.595 4743296.182 4793879.289 8970209.17 437528.9605 3263733.267 11862783.73 5238906.002 5306938.21 7781856.573 2511335.464 6533546.903 17187839.44 10269938.73 892452.0739 3995813.487 2805272.221 11656880.08 0 3426754.505 4543725.015 2540348.306 0 0 0 0 0 0 4513975.738 4250092.144 4478696.841 1832836.705 1138435.444 3709691.948 2357926.171 8540989.107 2549463.972 1947223.661 6802909.257 2593654.739 4967117.244 6527386.79 5370519.695 5576278.234 8420512.693 13861466.78 76457.87599 6768136.652 1411194.681 2696331.942 18240721.88 4650794.818 5260426.997 3206378.451 7213384.949 5129312.144 8586563.515 7943610.552 4934599.778 4747044.359 2851963.043 7055029.319 7467391.118 6133293.817 1486054.384 7172523.785 162394.8052 4049617.046 7695933.711 2474220.386 0 0 0 4996712.644 0 0 3330970.805 3067119.921 3544485.905 6017704.542 10219311.23 2520116.306 4322514.816 3295265.431 662723.8618 21541572.13 3327039.945 1279421.403 3124935.6 5936708.605 13772265.44 2045519.268 5839302.846 10206492.05 2791823.317 811561.9344 4005980.191 1826777.474 690351.7762 3165993.547 5082205.889 2440955.027 4904318.89 4035959.209 4524217.753 9270747.237 3807603.555 5328886.794 8345340.077 4183224.518 5824268.231 9093270.737 6014231.734 5401816.809 1912330.51 10022833.24 4347384.974 3686436.055 0 0 0 0 0 0 2594356.271 2923256.613 9352635.741 1773750.73 3708757.775 3971332.037 7768679.173 4880047.814 6928805.539 5529011.592 4636200.466 6833120.722 6303736.574 1810252.888 1677539.68 4688506.478 3302250.88 4883685.025 2571394.37 2357737.24 2380817.425 6635991.455 6790237.309 4769027.506 2184781.96 5839539.234 5086014.623 25360676.24 6067604.348 7305939.07 1274626.117 5350729.113 7589609.728 4485264.955 3267261.922 3317620.394 4884541.307 4360551.449 4198150.726 0 0 0 0 C07498;C07590;C11185;C16598;C16600;C18746 Malaoxon;Rofecoxib;Nuarimol;(R)-(Homo)3-citrate;(R)-2-Hydroxy-126-hexanetricarboxylate;(R)-2-Hydroxy-126-hexanetricarboxylic acid;(-)-threo-Iso(homo)3-citrate;(-)-threo-1-Hydroxy-126-hexanetricarboxylic acid;1-Hydroxyhexane-126-tricarboxylate;threo-(Homo)3-isocitrate;Methasulfocarb M+H-2H2O;M+H-2H2O;M+H-2H2O;M+2Na-H;M+2Na-H;M+NH4 Multiple NA;NA;NA;NA;NA;NA 279.0477 56.7 4;4;4;4;4;4 279.0645_69 3982016.973 0 0 0 0 2156922.109 1005327.388 728813.3167 2515102.317 1092318.852 1243244.249 0 1441549.63 2083009.145 3369508.615 1238228.901 0 1225154.4 1398898.011 2686018.774 1910612.115 3107436.625 1411928.515 2719650.301 0 0 1508339.713 2388308.385 1911031.755 2061853.158 2090326.346 2035889.81 1830605.873 2281107.206 1782020.298 0 2070789.923 2257174.729 1867442.862 2000089.755 2233178.923 2425649.009 2327470.923 2359383.559 0 3268979.012 0 0 0 6572265.98 647062.804 0 647926.4457 107796.9382 2212589.261 1722288.485 2132512.695 1350902.465 2172838.416 1230979.39 1364519.955 1997593.847 3136816.118 2159006.566 2794800.413 1239748.675 2046624.485 2071336.744 0 1848795.021 1858628.726 2051776.809 0 67333.33035 2402089.085 2029304.409 2282383.027 1319871.597 1658719.14 2228126.84 1408939.189 2817845.622 2063253.058 1859809.774 2259631.899 0 3821032.363 2635331.108 1403673.189 2656975.594 1353391.525 2446192.685 221913.9793 133674.8922 0 0 0 3298438.005 0 0 757262.9743 875985.1191 2839063.124 4837403.779 0 1436424.666 1593339.485 1967009.847 3307628.451 0 2035289.818 1498646.189 1844421.052 1513605.86 0 2048646.148 1272159.044 1998278.961 1616698.148 2024017.604 745834.452 736139.8335 1431146.537 1487748.913 0 1672721.465 1504461.898 1525019.058 0 0 1537121.853 1355234.611 1503466.63 1628341.824 0 1742144.227 1365648.659 1321592.873 1625250.384 1708367.429 1125467.637 1069756.529 0 0 0 0 0 0 152784.7216 170142.8962 1854085.714 3656612.695 950550.2326 1371098.427 1328607.555 1519074.403 1862919.818 2204486.676 1469606.706 1661982.26 1577120.518 2684448.411 1872058.848 5802174.994 7366810.909 780514.8938 1645512.602 119418.2905 180403.1495 2132814.813 2243035.757 2204024.18 1314251.955 1593919.175 2067241.473 0 2086644.768 932195.2122 1932362.729 1678145.168 2386019.115 1295707.267 1681133.517 1765762.916 685307.1845 265781.7332 200678.9126 0 0 0 1735631.218 C04271;C08650;C09762;C09827;C10262;C15609;C16404;C16760;C18256;C18452 39-Dihydroxypterocarpan;(6aR11aR)-39-Dihydroxypterocarpan;Isoliquiritigenin;Liquiritigenin;74-Dihydroxyflavanone;Pinocembrin;57-Dihydroxyflavanone;Hydrangenol;35-Dihydroxyflavanone;Pinocembrin chalcone;Aloe emodin anthrone;cis-34-Phenanthrenedihydrodiol-4-carboxylate;Benfuresate M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na Multiple NA;InChIKey=DXDRHHKMWQZJHT-FPYGCLRLSA-N;InChIKey=FURUXTVZLHCCNA-UHFFFAOYNA-N;InChIKey=URFCJEUYXNAHFI-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA 279.0645 69 4;4;4;4;4;4;4;4;4;4 279.0704_138.3 0 0 0 0 5606991.589 5777334.185 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6260787.568 6259498.221 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6478014.828 6802401.846 0 0 0 0 0 0 3614917.714 3629144.923 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3493045.314 3395085.775 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6053589.458 5984013.82 0 0 0 0 0 0 3442534.497 3400881.646 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3239119.581 3146293.73 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5253180.907 4976554.69 0 0 0 0 0 0 3243475.687 3162109.235 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3087334.298 3124924.921 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5326293.877 5356064.183 0 0 0 0 C05841;C17927 Nicotinate D-ribonucleoside;beta-D-Ribosylnicotinate;Thiazolylethylamine;2-(2-Aminoethyl)thiazole M+Na;2M+Na Multiple InChIKey=PUEDDPCUCPRQNY-ZYUZMQFOSA-O;NA 279.0704 138.3 4;4 279.0851_88.7 0 0 0 0 0 0 0 312649.7811 336680.1012 585147.4417 436746.5569 598824.8198 536110.8156 0 342926.7123 436863.9668 1698663.064 0 0 1442548.993 206867.196 432427.5304 380946.6657 831925.0345 0 0 2296731.953 688428.9688 375903.8207 0 357962.4756 430196.9929 308724.2162 1082841.642 0 0 0 240367.4952 0 216829.9449 1307686.203 351279.9141 475290.9581 228247.873 0 0 0 0 0 0 0 0 0 1329775.679 0 1482149.616 0 993428.2221 0 0 0 0 0 0 0 0 0 843356.3968 0 0 0 0 0 0 0 0 701857.8048 0 0 3080748.693 0 0 0 789445.0142 0 1077008.533 295799.0173 262552.7366 744571.055 586562.3611 515539.9935 1362100.277 0 0 0 0 0 0 0 0 0 0 0 0 1331787.436 0 0 0 0 0 252340.0967 0 0 0 0 0 250780.7513 0 987888.7793 253372.9221 0 0 0 0 189196.2448 0 666936.2872 1122546.271 1765528.74 0 351403.4254 309507.9465 0 0 814799.7935 531668.1266 917353.6678 161720.3624 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168073.3545 0 2125719.827 0 0 878709.0924 0 0 0 0 84045.91723 0 0 0 107422.7923 100146.5337 0 0 368322.406 145649.8096 850365.1185 134455.1955 628556.0517 0 174349.4583 0 1497801.72 0 0 124736.8401 0 0 0 0 0 0 C05679;C13112;C17010;C20290 N-Monomethyl-2-aminoethylphosphonate;2-Methylaminoethylphosphonate;Ancitabin hydrochloride;Cyclocytidine;Dehypoxanthine futalosine;N-Acetoxy-IQ 2M+H;M+NH4;M+H-H2O;M+Na Multiple NA;NA;NA;NA 279.0851 88.7 4;4;4;4 279.0933_284.9 1305312.882 1537808.022 2215241.384 1252817.909 742501.0057 730305.4655 2851531.031 623665.1082 1679837.883 707105.9014 1925520.559 2007531.813 1940578.679 802511.9123 2059530.438 1793688.594 1875630.541 1710901.664 2509809.132 1987489.557 970784.1844 1000305.015 2862695.371 1017247.719 603882.5776 550674.9349 903546.8226 2251546.927 4812220.78 2238710.825 2658932.085 1541086.442 1869001.944 2181853.726 373604.2042 563714.0575 2520812.806 2798725.578 1348954.441 1335706.348 568194.8448 2135626.464 4482310.433 1862812.99 840025.0733 3615944.032 2124433.072 2205406.124 2564667.185 1785844.198 2825284.687 1564698.882 1707370.22 989542.1152 3709729.341 2792095.161 1446964.832 4763762.694 3531121.5 4394412.515 1938060.081 1104020.43 2255506.933 2612918.894 1088369.224 1436692.953 1701536.152 883450.2927 1196002.237 1210585.366 2366292.358 1177544.699 694470.5486 1468485.908 2814329.125 1743605.382 1532011.676 2057776.087 2952542.868 1701206.716 1211788.169 1366731.401 413343.3374 3172796.288 552133.3575 791782.5337 1104827.219 1967324.949 1487352.022 707557.8673 1302229.571 1088946.13 1214526.353 538026.9534 3245299.587 0 723037.6029 1506644.308 856298.7848 893018.5739 511163.0324 987582.5587 310547.2209 1764215.991 1521696.814 3214081.115 1090046.567 2129521.672 0 3260947.268 1255210.885 1652879.29 2133876.67 1783163.312 3310176.978 0 2128331.935 0 2484525.942 1350524.27 2670503.329 2151297.902 933625.7351 1774673.072 542991.3564 520994.5445 3192020.217 2131082.699 4181283.846 2690794.402 2163468.784 1641622.987 2245949.127 1284782.325 848013.4148 2058980.258 0 776784.6192 951135.0345 1043039.423 2190754.811 5022197.841 2355694.412 2011966.706 3254673.805 1919566.626 1396394.127 1185685.188 997451.5267 493278.4739 1719334.003 1248486.411 1281632.421 1845665.151 1011253.428 1734873.311 1204491.38 1429462.109 1689839.787 1586513.697 1409392.349 1091844.291 0 1978143.264 1353662.81 1602048.646 2159521.31 1734038.1 988762.0219 2186291.5 4326932.881 3300653.283 2427822.302 2091384.067 4793648.882 3383874.45 2124299.333 1926314.571 1605583.18 1831796.264 3324321.657 1238246.216 3365413.067 2031783.904 2826228.002 1936352.648 466598.082 2137185.234 2634223.977 0 1990064.633 C19530 Sulfamethazine M+H Unique InChIKey=ASWVTGNCAZCNNR-UHFFFAOYSA-N 279.0933 284.9 3 279.0934_209.8 2044150.483 1421626.22 1541145.124 1564350.994 1971285.851 2276829.625 1875067.425 1685659.107 2051428.06 1589567.436 1415331.845 1266903.087 2647016.976 2335407.248 2371804.543 0 0 2404017.871 2646747.262 2626917.524 3852148.856 0 1646702.141 1337630.13 1273628.953 2413478.252 4159598.924 0 0 2996344.867 1707088.313 3910568.885 2896326.922 2063965.586 4957107.548 0 4550657.759 2287000.879 4451543.564 4341197.292 5550599.385 4250223.918 0 5811320.433 1524930.914 3115561.127 3911990.373 3605084.961 2696266.463 3617757.074 4244056.322 3061894.932 2529396.567 2719593.997 4800172.432 4473652.697 3570792.926 0 1906889.895 5674453.714 3088393.199 3568794.858 5005801.641 4205051.199 1784557.5 3780432.214 2713300.565 2938192.096 3065245.638 2008988.499 2763003.879 2097493.374 4156177.357 2577985.982 2964583.541 4681701.467 3341897.108 3584116.169 5209724.931 2749927.096 2626507.615 3240520.941 5749709.778 3861353.654 3291432.963 2632820.781 2417959.059 2997807.458 3009494.709 2394242.215 2898383.456 2941056.53 3166284.182 3183848.735 1750359.753 5939965.123 3328054.132 0 2617467.479 2369620.552 2865587.457 1926409.827 2724327.143 1984547.289 2874503.562 2402721.535 2577710.055 3049142.052 5036315.109 3568271.014 3195506.801 4334053.556 3353888.217 2467043.554 4772531.28 6449945.732 3870544.703 5181167.72 3584142.847 3619609.467 2684334.294 3871221.98 3763385.753 3717239.587 3807037.177 2148954.472 1338540.145 4805644.171 3622433.873 4196781.653 3432753.405 5081235.824 2319045.676 3971822.006 2642216.064 2875504.98 0 2213342.079 2584932.621 1698928.858 2807966.066 2925896.556 3614009.329 3354212.703 0 2221961.112 3427845.355 3492198.288 1745576.748 3253110.832 1953682.427 2901154.902 1391455.941 3257097.41 2295219.933 3576098.132 4470826.863 3626898.173 1713460.569 1883902.676 1532649.98 1261987.623 1904249.138 1152681.219 1670193.956 2709641.694 3267713.938 3113164.873 1650444.898 4417674.543 3164505.241 4134032.44 2486065.817 2386664.383 2250288.342 1271367.248 3218307.999 4093050.803 2222347.808 2693667.793 1647204.361 2044297.359 6144558.203 3341958.523 1818722.842 5835906.699 3433460.05 4461806.821 3706445.671 5309257.151 1877884.638 C19530 Sulfamethazine M+H Unique InChIKey=ASWVTGNCAZCNNR-UHFFFAOYSA-N 279.0934 209.8 3 279.1022_105.9 0 0 0 0 2601251.463 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1018761.031 758775.0483 0 0 1065773.654 784188.6846 0 0 4652219.785 0 0 0 2918831.365 0 0 0 320897.2989 0 0 0 0 795716.6541 855314.5166 5767823.071 1008192.33 1429648.226 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1136267.434 0 0 0 0 0 0 967625.3035 913448.2509 0 1078203.493 0 0 1061084.955 1152654.995 0 1015035.553 1203752.651 1294127.167 0 0 0 0 0 0 0 0 1598675.548 0 540176.6407 0 0 3672112.475 950101.1688 873125.8708 862551.8182 1675776.424 3757489.286 1563361.544 0 115850.7557 97737.36352 451670.2297 1111982.363 642087.9879 0 0 1102691.497 115113.456 1302355.607 2725716.377 388499.0923 1698173.745 4222401.325 2351500.86 3839707.448 943399.1692 3090169.644 916028.8832 7430755.792 493302.9407 851010.1624 1809922.782 3177536.486 1617854.71 2828013.828 2860689.298 0 0 0 0 0 0 0 0 1446706.753 0 0 0 1695530.074 1718704.936 0 1646743.608 44174.22401 1680136.756 2368528.583 3179667.163 2453256.238 1181463.774 1172898.673 2342008.47 293833.7837 0 0 1991602.725 3387687.981 2202143.093 0 3754683.155 5015944.505 3459991.818 2834375.309 621973.1763 2249252.778 3740150.265 6912455.06 2284639.096 818474.8281 2267252.162 1909318.341 1883806.463 1674102.78 0 0 0 0 C00921;C06975;C10035;C10054;C14720 Dihydropteroate;78-Dihydropteroate;Echothiophate;Dasytrichone;Calophyllin B;6-(33-Dimethylallyl)-15-dihydroxyxanthone;4-Ethyl-7-hydroxy-3-(p-methoxyphenyl)coumarin M+H-2H2O;M+Na;M+H-H2O;M+H-H2O;M+H-H2O Multiple InChIKey=WBFYVDCHGVNRBH-UHFFFAOYSA-N;InChIKey=BJOLKYGKSZKIGU-UHFFFAOYSA-N;NA;InChIKey=APIPFXZYOMIJQG-UHFFFAOYSA-N;NA 279.1022 105.9 4;4;4;4;4 279.1188_86.1 0 0 0 0 940230.52 1239514.602 242309.3064 217901.6715 658272.5014 516637.9548 584199.5322 906206.6049 1000964.648 217572.2113 259584.4938 559929.1724 305730.7722 244210.3382 267921.3185 434134.7359 196034.7311 71086.32532 421702.17 239660.8737 620870.9692 1110381.585 571671.3292 207033.6509 130755.5629 610368.842 169658.9232 229016.1365 470879.4296 198529.8841 267574.6827 545875.5898 926944.3766 463033.0217 105282.7777 313260.6017 312854.8921 281666.5201 191149.0403 206447.3368 637269.0276 702019.1337 0 0 0 0 0 0 135775.3232 177272.6856 557075.7627 407705.8201 273808.8388 251581.7233 298875.9836 689932.918 246357.0631 851047.7659 726996.8172 0 454537.0922 215214.7214 172239.8447 468601.5388 879564.4376 767300.484 68347.85936 494933.2188 224111.5476 219038.2269 1019440.246 429223.8484 422212.095 309101.2847 272953.2421 386081.9923 131161.5407 334885.5668 238906.9314 1059958.732 0 1571147.43 296248.9336 231022.1014 194201.5412 345551.0863 246440.7828 367952.0812 574194.5977 543570.214 0 0 0 0 0 0 232943.1614 223427.2702 343320.1219 374988.4861 711330.3353 0 295971.3945 0 0 1720000.785 328048.3218 0 349817.6775 0 428670.8006 499236.8672 226115.0956 287230.6012 302420.0597 458625.5725 246224.1809 231661.1479 310085.8372 319925.0908 602860.0982 1184625.766 259425.1461 303571.6989 635259.5303 375205.7765 387942.7123 366482.1377 652916.6647 470769.2482 607519.5483 293239.2533 285137.4654 308546.792 0 312369.6739 473358.7211 454197.9941 0 0 0 0 0 0 201449.7971 179015.5854 251503.3475 119658.6865 177921.9397 336817.2829 366372.9486 346944.4228 436719.5398 380287.1252 337447.5152 1260054.716 299481.4733 645871.3147 472771.579 0 476362.358 783432.7157 0 177011.7948 156996.9493 317662.2911 0 295809.4927 264100.6353 299022.7211 511610.4768 1181810.717 350375.4971 307304.3031 203871.1258 364736.6505 830054.7011 319747.038 213930.3115 243097.1418 1039515.091 553221.5139 663565.9042 0 0 0 0 C14325;C19339;C19340;C19388;C19389;C19500 Dibenzahanthracene;12:56-Dibenzanthracene;Benzobchrysene;12:67-Dibenzophenanthrene;Benzogchrysene;Dibenzacanthracene;Benzobtriphenylene;Benzotriphenylene;Dibenzajanthracene;Dibenzo-1278-anthracene;Picene;Benzoachrysene M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;NA 279.1188 86.1 3;3;3;3;3;3 279.131_44.6 0 0 0 0 1865092.826 1723490.35 556192.0277 1016942.799 6124203.132 1524716.28 1357842.513 7451565.361 5246603.076 948438.0077 1087479.601 863487.3779 1469415.688 517483.6883 1369142.185 443487.2205 512597.0538 636612.2521 570248.7133 1135762.114 1647787.996 1465328.403 1154294.926 862756.4467 521833.4704 11648494.51 854450.2855 1160579.795 1347851.675 1339879.621 5460882.695 2240052.567 2250504.542 1626528.046 2778814.34 474703.3436 0 777541.4957 1752279.006 0 712915.9996 879604.1265 0 4962508.806 0 0 0 0 1340832.72 834690.6481 1592459 2635894.868 1765578.678 3409922.957 0 2490401.492 5383990.167 1474705.842 2075534.811 0 395193.6003 121157.9546 1015597.508 2526534.074 2096130.503 635391.8604 2882927.007 745194.456 0 0 0 1260715.546 265221.3762 2129934.538 4399265.624 3578654.593 0 0 959327.8977 2209926.554 0 2133602.356 5276100.548 512042.5441 0 775402.62 0 0 1886403.839 134440.1187 0 3614404.205 0 2796814.03 0 0 388080.2517 605540.4197 2122832.722 2067654.468 1028523.438 1214032.58 0 0 764322.262 4299001.539 0 0 0 885974.6088 0 1184083.854 3128645.384 0 526984.7452 0 250723.331 0 684412.8812 99382.13033 0 0 165756.2269 1228979.079 850349.2095 1314088.668 1161720.429 0 2262737.179 0 1208189.707 500051.9188 258296.9718 0 0 0 311152.7795 801149.3968 10718268.83 7471272.103 0 0 8767580.003 0 0 0 1210293.345 2243619.558 0 314413.9866 0 857570.6882 0 0 1057553.427 1754732.947 0 0 0 0 0 2416593.181 1522128.907 0 0 0 0 1377320.78 0 0 0 1877847.909 0 0 433135.2228 0 0 0 0 0 1205634.778 570517.8732 749571.9934 0 0 5304463.967 0 C09113 Ingenol 320-dibenzoate M+2H Unique NA 279.131 44.6 4 279.1592_192.8 18794851.39 9517408.779 9024557.862 6463506 17076089.74 17944951.83 14358477.51 18439967.97 15261022.48 14532960.85 12803159.77 12723359.06 0 0 15332996.73 16876123.33 9175051.115 11976708.4 11288179.81 17399132.41 6585192.563 4122046.796 10538957.72 11817569.92 9144827.364 9020750.104 8056577.06 8796136.731 10738674.96 0 14226721.32 10567801.29 14056070.44 4309644.501 5825633.314 7839457.71 11028082.48 16772432.33 8109029.538 6333764.498 8537949.127 15732587.26 10192647.27 11445055.43 11535585.16 12120677.6 7402691.961 11990545.07 16662491.31 14591359.69 16008739.04 20331325.47 12101937.99 14619068.27 13210795.66 20507376.91 11585810.66 5623417.811 3147074.132 13772990.77 8060085.066 14302316.24 10365160.32 11648699.12 13647411.52 3703984.748 11387878.8 6418223.738 7560566.925 851255.3973 8557774.896 10420102.89 9422300.215 12009525.72 9536713.754 6312512.181 13795337.84 8642771.485 7186093.574 11766682.32 5708156.476 8730337.363 3177312.754 12038289.02 3758258.555 9750726.792 10348445.38 8348469.337 10797545.31 7751650.718 9224996.957 10723513.43 7104672.547 2373465.49 18066810.22 23284838.56 12552221.42 12554783.08 20140563.1 17480601.17 11758527.94 15070219.03 8782779.927 7201315.939 7876370.586 15580228.98 9420151.463 20017722.96 15375435.05 14022751.36 17864269.43 10849403.06 697751.2696 11292565.24 10242728.24 10231291.72 7082840.762 639492.4411 8613623.386 6612451.38 7091679.283 8358829.377 863357.0217 7889952.317 6748256.886 11708059.73 9896329.763 7374863.072 11715945.46 10515878.22 6602573.726 5822416.019 5445096.377 5852874.449 11596291.53 10597549.05 7489394.878 6132057.868 13407619.13 6828275.084 8207290.183 10890104.24 20221327.34 12414910.09 17570866.33 9475545.881 18212221.47 17287082.86 7904684.652 16411044.48 12251032.8 7981309.421 6089721.087 13942517.53 12088852.69 1802118.634 15331441.35 10795063.46 11213535.89 5663327.076 10044481.19 6189680.677 9064912.84 4953232.261 15697250.32 10642180.94 10937890.65 9351746.211 11874500.7 13438979.52 11701627.54 11376588.28 9531416.804 3847685.681 14327786.37 13296959.89 7019317.994 4536687.888 8415644.454 5236381.626 12690333.52 8000073.226 4826245.488 9283985.782 3198905.69 6084895.162 7764034.959 15145033.48 19144001.34 15145625.63 13276343.68 C03343;C14214;C15205 2-Ethylhexyl phthalate;Dibutyl phthalate;Di-n-butyl phthalate;Dibutyl 12-benzenedicarboxylate;Diisobutyl phthalate;DIBP M+H;M+H;M+H Multiple InChIKey=DJDSLBVSSOQSLW-UHFFFAOYSA-N;InChIKey=DOIRQSBPFJWKBE-UHFFFAOYSA-N;InChIKey=MGWAVDBGNNKXQV-UHFFFAOYSA-N 279.1592 192.8 3;3;3 279.1704_30.8 4191812.405 16988465.6 11975857.43 11887550.75 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11395291.07 11653872.75 19725200.57 14911621.2 13256224.86 14025343.24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1246738.073 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13217332.59 11219276.29 15255285.07 17730912.17 9278257.878 9402211.542 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9653405.801 8327439.259 19333396.28 18061769.52 13742164.64 12765527.69 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10424881.86 5526783.096 13768537.5 0 0 0 0 0 0 0 0 0 0 0 4325909.662 0 0 0 0 0 0 0 0 0 0 12528328.93 11522229.83 20126490.3 7437858.241 C02453;C14239;C20457 Phenolic steroid;3-Deoxyestradiol;3-Deoxy-17beta-estradiol;68-Dimethyl-6789-tetradehydroergoline M+Na;M+Na;M+ACN+H Multiple NA;NA;NA 279.1704 30.8 4;4;4 279.1804_11.9 0 0 0 0 473875.632 0 308535.4649 0 203829.0882 0 0 0 575159.0542 721630.3893 556311.5133 702581.4018 0 0 0 0 569532.7433 302834.3622 383686.513 0 139403.8435 221707.0649 212867.435 633720.5103 736040.0997 498814.6125 0 540817.0485 287314.7848 388416.4137 436155.9835 122259.591 455506.322 183154.8797 0 580984.628 485338.4351 842784.9632 679450.5274 595288.9747 495314.1365 413777.3948 0 0 0 0 0 0 84365.94337 203673.1101 340977.4445 294291.3358 292115.1508 307335.7417 167798.2886 76303.00148 212349.148 282689.329 78081.59161 273781.5568 123383.8818 147025.9557 41013.04438 123832.2936 125027.4309 162024.4581 354977.0191 169078.1206 77479.55296 166512.3397 99811.91639 82207.16785 205232.4349 252635.1554 210647.2537 235523.5186 216712.1049 240288.3051 190993.3623 205156.2096 192510.575 0 162219.256 134182.9353 163013.5047 145771.0616 159301.0507 140679.965 173650.2265 214218.5498 8662678.321 7906338.517 0 49417.80802 0 0 30957.72036 49648.01732 56364.93257 97382.40872 24411.68211 0 69823.74509 0 161750.7022 163242.7533 115474.886 113046.1342 117596.1092 0 39282.85303 84944.61129 3060.300563 0 14112.22053 39766.62982 61333.85601 58675.14471 98884.32766 0 95572.58641 87301.5398 68925.64154 138449.5991 132945.0612 117082.9785 133362.0111 49140.63253 85067.77264 90992.633 0 28256.41472 12778.30567 61724.32495 0 25627.80676 100688.529 116395.7232 3721612.984 5396378.01 8702370.649 9906179.141 5362800.343 0 86484.65671 88094.85622 123780.739 92663.82017 87568.77233 57737.93011 84342.18079 110651.7232 178777.7567 170074.4321 136431.8039 293769.1668 133799.9771 42478.96412 116905.6192 91308.49973 37536.05557 135171.4826 93273.50326 79230.52571 96940.04617 160207.7556 199492.9079 163616.4639 145048.4331 60993.23248 43435.99205 62057.22236 263339.6192 189680.2753 135599.1896 94185.49459 114463.7906 98386.56574 164382.9307 178201.5696 176978.2627 172876.2721 114077.3202 0 0 0 90033.9637 C10783;C17418 (-)-Sparteine;Sparteine;Genisteine;Genisteine-alkaloid;alpha-Isosparteine M+2Na-H;M+2Na-H Multiple NA;NA 279.1804 11.9 4;4 279.1916_62.9 7872883.487 11271855.3 5986023.208 6788487.136 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6614214.896 6952213.872 8899825.735 10525154.24 5793079.184 4544470.787 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6578419.017 7179369.994 11229161.52 8871549.534 8525369.605 8166752.35 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8906519.739 9114511.645 9174558.085 8161271.264 7771537.908 9368718.266 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9558376.281 10386033.08 9417360.808 2975419.797 C17486 Coryneine M+2ACN+H Unique NA 279.1916 62.9 4 279.2067_27.3 0 0 0 0 10982016.82 10580200.94 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10301605.67 10425812.85 0 0 0 0 0 0 2112868.478 0 0 0 0 0 0 0 0 0 0 0 9943768.732 10097621.81 0 0 0 0 0 0 11326994.48 11702244.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10945146.39 11249735.95 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11153235.39 10660896.8 0 0 0 0 0 0 11718108.48 11414070.13 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11616553.11 11863944.49 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11886130.89 11142905.58 0 0 0 0 0 0 9624584.985 10060020.65 0 0 0 0 0 0 0 0 0 0 0 0 12877400.47 12653805.8 16327857.4 0 0 10112856.1 9734183.057 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9700177.48 10367859.59 0 0 0 0 C09874 Lycocernuine M+H Unique NA 279.2067 27.3 3 279.2148_26.4 0 0 0 0 1997656.433 1671250.873 0 1218017.467 2537907.213 0 2045823.138 2717066.403 0 0 0 0 0 0 0 2943414.796 1332076.644 0 0 7290605.985 1682391.578 1776718.493 3163571.137 3146556.571 9268114.11 0 1842796.008 0 0 2398177.952 0 0 3938444.078 0 0 5237030.318 672287.85 6577252.504 1566891.289 0 1690714.02 1772843.885 0 0 0 0 0 0 2531512.86 2368831.961 0 0 0 1707253.888 0 0 2218926.359 4029703.582 1035358.02 2051889.058 0 0 4276743.559 660771.7389 9947477.844 7233076.53 2892827.342 0 2228531.013 2399586.691 0 1226217.291 1039448.329 0 1469109.919 0 0 1620152.67 0 0 0 0 0 6851597.107 0 1669831.929 0 8320751.748 2305529.25 2327172.175 0 0 0 0 0 0 3181728.375 2880717.267 0 993355.3824 0 0 1935738.429 0 1418634.766 0 0 0 0 0 0 0 0 0 0 0 2895373.598 2769958.964 626513.8809 0 0 0 3638274.359 0 0 0 0 0 0 1486262.564 0 1380451.252 0 0 0 0 2923319.423 2664726.36 0 1375899.924 0 0 0 0 3245442.088 2869203.062 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3299545.649 2693724.122 6737265.028 0 0 0 0 0 0 0 0 4501538.221 0 0 0 0 0 0 2934840.504 3174984.646 0 0 0 0 - - - - - 279.2148 26.4 4 279.2318_19.2 51567398.14 153672954.2 95184961.92 90083749.46 402374.33 832470.0695 335171.3881 230734.0985 159874.2117 376039.3847 335088.7584 237513.3404 312428.9056 396719.7277 383371.8082 321191.261 326474.1583 358472.2005 187359.4093 383409.1332 297966.3856 288629.7406 395424.1656 538626.3835 435405.6301 856159.3189 343214.5303 222277.0354 366914.0762 3587205.846 125364.4572 268605.5446 362764.5706 0 96458.98068 5984955.692 212750.1619 178005.775 250888.2883 62658.27167 130790.9912 182397.5067 202740.3806 655737.1693 462213.1866 641930.5389 85371848.66 80609847.22 144256608.8 129927173.4 102700338.9 98682321.31 1806278.825 2227833.827 1614778.179 1946468.681 2117846.2 2181949.897 1680901.769 1834033.121 1666678.418 1860618.323 1683229.775 1524255.592 1227590.774 1383922.05 1521016.824 1093041.232 1325111.332 1182544.821 1437224.072 1484070.053 1813318.281 1764242.346 1418205.172 1446804.61 1338322.097 1271007.539 1301687.21 1370618.89 1371263.023 1432590.687 1257893.13 1012903.973 1194422.064 1307880.392 1265497.711 1365134.707 1310328.702 1305891.801 1242581.202 1228528.312 1557124.487 1632371.161 100453698.9 97701488.99 139529286.5 141137634.5 98069337.38 96807906.84 2358974.446 2278024.344 1565974.524 1687884.486 1628480.294 1520087.006 1260425.324 1441308.848 1343526.579 1489022.847 1489346.319 1439193.282 1234598.701 1303138.094 1320647.994 1410223.497 1408867.631 1425892.123 1433058.899 1444901.432 1876861.62 1600037.502 1268466.156 1449098.978 1446661.539 1356846.13 1338733.268 1424911.709 2028842.533 1360611.447 1374980.584 1530859.561 1427709.407 1404777.243 1399252.22 1247422.848 1317789.12 1518212.944 1468685.26 1405218.669 1752224.733 1654230.147 89567652.63 84749611.56 148730462.6 132777501.3 84159754.74 85390681.21 477334.6721 281633.6921 0 0 4524556.403 0 0 0 3162706.888 1985175.404 0 0 0 0 0 0 0 0 0 0 384881.8535 0 0 0 0 0 0 0 0 0 0 0 0 5397445.065 0 0 0 68576.98679 0 83467597.79 82636497.6 143543617.8 76644400.26 C06426;C06426;C06426;C06426;C06426;C06426 (6Z9Z12Z)-Octadecatrienoic acid;6912-Octadecatrienoic acid;gamma-Linolenic acid;Gamolenic acid;Crepenynate;(9Z)-Octadec-9-en-12-ynoate;(Z)-9-Octadecen-12-ynoic acid;Crepenynic acid;(9Z11E13E)-Octadecatrienoic acid;(9Z11E13E)-91113-Octadecatrienoic acid;alpha-Eleostearic acid;5beta-Estrane-3alpha17beta-diol;19-Nor-5beta-androstane-3alpha17beta-diol;Punicic acid;cis-9trans-11cis-13-Octadecatrienoic acid;Trichosanic acid;(9Z12Z15Z)-Octadecatrienoic acid;alpha-Linolenic acid;91215-Octadecatrienoic acid;Linolenate;alpha-Linolenate M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=VZCCETWTMQHEPK-QNEBEIHSSA-N;InChIKey=VZCCETWTMQHEPK-QNEBEIHSSA-N;InChIKey=VZCCETWTMQHEPK-QNEBEIHSSA-N;InChIKey=VZCCETWTMQHEPK-QNEBEIHSSA-N;InChIKey=VZCCETWTMQHEPK-QNEBEIHSSA-N;InChIKey=VZCCETWTMQHEPK-QNEBEIHSSA-N 279.2318 19.2 1;1;1;1;1;1 279.2318_277.2 1066466.243 2353008.927 1537830.844 2560017.53 2492039.346 1718480.882 2137782.725 1880643.439 2265527.138 2134860.204 1345259.334 1374612.659 853378.9532 1204748.043 2710903.956 890145.9502 985102.6452 1591281.215 2539316.36 1336628.062 1374001.46 1601762.308 2442687.334 1593091.954 395498.2458 2233599.077 1377701.101 1075120.936 2191214.896 1595337.671 246160.979 1304556.231 1054916.4 819445.5915 1006494.871 2044974.819 1465530.252 285937.4085 1576235.041 2494529.853 1850449.505 1230635.088 1778601.809 1085283.026 2120522.72 1420126.903 2106196.241 1813561.454 2915845.885 3518043.283 3261124.718 2290981.195 2584167.114 1062984.883 2957914.709 1792955.787 1384316.883 1727062.933 2662368.758 2305309.1 1487289.52 987829.2313 2192325.57 1738071.561 1844015.133 1089917.406 1159424.541 1218426.177 628353.729 680291.214 1495390.996 900791.7623 1495074.822 1443887.357 642867.2138 1724355.384 1537122.936 1445794.161 1002465.337 1070467.758 1165601.205 885378.419 1252994.439 1257030.193 1007885.933 896712.0184 1400145.101 842888.2122 1452168.366 1347286.863 1699103.257 590211.3266 939493.1053 1176369.266 828957.9996 1946614.96 2022022.863 1340029.475 1697250.144 1411800.353 2634462.478 1477173.525 1639920.363 1805808.575 2331887.469 1432222.498 758156.6598 1331181.403 919804.3787 2342464.131 1523655.284 1978007.743 1518224.649 837856.4017 2214817.709 1045043.595 722065.0294 1084219.551 1243830.995 3090637.114 1073624.513 2053757.582 1754675.649 1595116.768 1455115.95 1671413.602 698802.1421 2061917.637 1107251.461 840432.8338 981773.7891 2161171.597 1606460.932 1423679.974 751370.0752 1050641.747 1772512.816 1076192.826 727430.0679 874290.545 834111.6224 733352.9986 1144783.868 1785646.68 1735213.309 2261338.193 1608226.305 4439842.749 1603831.981 1688057.769 1773882.979 1705422.12 1481286.847 1617578.603 1116598.352 329911.3902 2005800.082 488787.4497 1155711.804 775661.1537 1405699.338 1149608.317 1090902.297 1536280.341 947902.309 1594080.411 1368969.608 2213074.413 397739.9522 697638.3205 1689182.268 1689608.625 1336144.802 1770427.761 1831064.295 1649472.242 1127680.127 890707.9176 1401290.071 1171157.783 1017134.159 1403469.02 1122456.439 1916413.181 1368562.397 1124351.462 1399961.033 1845172.83 1955874.771 1527318.909 1746967.395 - - - - - 279.2318 277.2 4 279.5701_138.3 0 0 0 0 7617539.481 7735907.618 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8689962.546 8712206.838 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1785567.72 0 0 8887554.838 9742532.509 0 0 0 0 0 0 3721158.699 3745521.763 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3470836.988 3232294.96 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9742663.255 9542926.66 0 0 0 0 0 0 3900200.979 3914838.842 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3404862.284 3233351.85 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8685861.409 8090376.97 0 0 0 0 0 0 3795026.705 3624933.557 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3533868.262 3608769.525 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8469665.52 8668663.025 0 0 0 0 - - - - - 279.5701 138.3 4 279.946_69.5 6783095.195 5070439.965 4514547.133 4815944.617 3414209.196 3481534.028 895795.8673 587884.7734 738039.5318 636970.286 1079424.968 3493477.004 6122872.241 978015.8631 1273820.914 1576036.99 879721.0837 367145.9358 568207.1613 954152.9406 604415.9587 1038771.488 2288669.14 740904.7202 2372882.462 3166630.125 1633557.094 1520356.449 1262361.789 894548.3229 1118929.302 1006752.886 1030490.426 1605196.917 1349381.214 893487.8054 1851954.837 1511185.148 1185476.715 1559493.708 1285858.567 1589813.947 846443.5388 700467.1122 2225460.298 2625679.214 4405722.781 4517992.245 5410648.806 6377640.823 4946232.455 5153486.816 1873216.15 1945250.404 993970.9575 686809.814 505520.0058 191059.0118 1027905.41 3253220.872 1876861.514 1510691.269 1680083.014 3376863.116 1616265.426 1265528.225 430281.9188 2058966.421 2257958.047 1479084.431 1065671.326 1186715.017 1840837.089 1845123.311 1200470.884 1060680.389 360422.477 948034.9011 614760.9644 1352313.614 1148108.46 1447312.018 1212870.687 1712612.597 1943891.603 6730740.304 1966658.251 383662.5848 462418.3203 1791728.216 559377.6133 405662.4842 2689445.169 2684649.454 4610034.747 4602940.153 5900368.623 5328122.941 6019151.29 5661029.761 1614401.582 1504238.984 1448268.829 254997.5056 5524071.964 616977.2865 1471076.248 563917.1805 926646.1366 1294728.536 2623562.655 817853.716 854446.4101 651896.0706 1193104.278 132664.8721 1192412.87 1016210.029 1189672.965 2074511.126 1545424.212 1498705.016 676903.6281 2454031.083 1550083.54 1400282.353 1406005.42 551922.2542 1944837.027 4676479.544 846275.4363 1511238.807 2803246.454 905918.8064 2782979.46 759692.9005 900004.3843 1080106.999 1280542.498 802072.7472 2671923.267 2503908.097 5332465.901 5041645.576 5158532.248 4939059.962 5446574.971 5316424.823 1588401.343 1667087.074 1133781.839 854042.5426 557362.2646 925134.2414 1353442.826 948367.3379 2127038.674 2364170.094 1853700.229 1252246.475 1815630.82 1929122.774 1063706.716 1279539.306 1379672.011 1524293.949 1145776.775 1555868.002 1576574.984 1014311.208 765604.4722 1036761.257 855798.3797 988673.8703 1576129.092 672171.8261 770083.8272 1009018.155 2258396.051 1109579.602 1329185.491 1312866.642 1293498.795 778432.4459 1492986.994 2338995.433 2433360.731 5091252.945 4995521.509 4592012.117 8217758.086 - - - - - 279.946 69.5 4 280.0223_83 1572856.078 688733.1205 613666.6956 363679.5363 160667.6389 165669.007 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 115636.7462 0 0 115437.2817 97182.72552 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130217.8763 90208.7535 822316.0616 830582.0901 918275.8035 498824.7142 489771.2659 405023.1809 0 1569008.166 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241244.9781 257975.7183 441961.2801 510723.8123 626253.2693 517748.8122 802690.8908 723221.5967 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 61351.74595 120289.3328 638852.815 715198.9982 549412.1678 376312.712 544598.9495 350824.7179 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40022.26094 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152351.7323 110189.1477 538821.7779 552298.451 416845.1734 1120476.483 C14442 Fenitrothion;OO-Dimethyl O-(3-methyl-4-nitrophenyl) phosphorothioate;MEP M_[+3] Unique InChIKey=ZNOLGFHPUIJIMJ-UHFFFAOYSA-N 280.0223 83 2 280.0429_110.9 2165206.773 0 0 0 4201784.305 4366718.014 814024.3749 2133404.53 3055804.957 6402335.371 5902441.989 5410557.673 4950645.298 4967900.203 1480462.404 6863349.372 3140169.13 1415545.526 3473170.209 237526.8785 8685599.69 5286245.521 2488176.098 1750142.334 6537970.593 6496996.602 2055080.4 7035906.685 4128833.592 5135761.589 4112155.356 4118493.077 3770463.377 4461550.465 4423024.822 6274244.661 273896.6353 5256502.906 2253968.979 1321199.79 3284025.05 8721277.182 14906364.3 8888860.01 8051531.231 9128853.385 1553865.284 1494338.988 783806.779 0 0 882990.8808 1189684.815 1407396.718 2933044.64 2048347.904 2627835.012 2527534.926 2162455.2 7159041.462 1364301.869 1782268.849 3286458.922 3945129.342 3380431.325 1942908.155 3354961.541 4946315.729 5672529.855 5007730.426 2489438.487 3417107.768 1491765.054 1507048.532 5384762.122 9462590.686 2726839.703 3720965.155 4523203.344 4842759.93 3793096.718 4080316.089 11630813.06 11410069.95 3700478.852 18261671.5 5803934.922 3575910.208 4647784.62 7932004.644 3724836.411 6292836.258 7344400.072 7362597.041 1303136.375 1471866.731 0 0 523384.2653 506273.1291 648413.3437 645946.8656 8567372.459 2132804.772 5175390.241 1974721.224 3418738.217 2735036.94 4606347.549 8468239.48 1588295.693 3897245.595 8247089.25 8211300.946 2979287.397 3562891.733 2625565.669 4926328.838 6988872.884 5128747.542 880201.7195 659840.5611 6309816.527 3075012.683 5161846.916 8672896.893 3781105.764 4957809.003 13892579.82 9173195.777 9170912.165 5422257.545 10555469.28 3305770.332 15128572.48 4453885.291 7433396.691 3853818.565 9648152.479 3565085.241 4573950.689 4679609.54 564262.3946 653321.1889 148633.5155 0 416226.549 628265.1395 673401.3755 749928.2017 6581973.309 1218920.27 1782232.749 1998720.107 6305706.909 6184105.284 2738151.181 4780385.14 4780066.062 9399914.575 6240348.822 10614191.74 6722613.741 4335464.798 4060394.322 6826782.975 4819295.133 780826.301 621274.644 6250136.953 8561337.276 6893331.66 1302938.382 9812243.324 11244782.6 11909274.56 6077124.046 4213912.472 7757551.181 7724688.073 12430110.08 7233655.679 3934526.508 8340982.329 6749267.204 4708478.512 4202432.581 821022.2697 772390.7859 20766.72446 979156.6532 C03408;C03948;C04052;C04186;C06722;C13085;C18345 N-Acetylgalactosaminate;N-Glycolyl-D-mannosaminolactone;Glycolyl-D-mannosaminolactone;5-Carboxy-2-oxohept-3-enedioate;5-Oxopent-3-ene-125-tricarboxylate;5-Carboxymethyl-2-hydroxymuconate;12-Dihydroxydibenzothiophene;Sodium glucuronate;4-Carboxy-2-hydroxy-6-methoxy-6-oxohexa-24-dienoate M+2Na-H;M+2Na-H;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple NA;NA;NA;NA;NA;NA;NA 280.0429 110.9 4;4;4;4;4;4;4 280.0713_138.2 0 0 0 0 6875143.485 6941249.665 0 0 0 0 0 95303.6889 0 0 0 0 0 0 0 0 0 0 0 0 7578959.269 7609653.606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199796.5386 0 0 8064911.172 8239969.076 0 0 0 0 0 0 3783900.043 3723008.491 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3328573.564 3224497.326 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8755631.936 8570608.758 0 0 0 0 0 0 4140341.647 4023181.459 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3698004.637 3672194.099 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7924836.967 7852625.938 0 0 0 0 0 0 3580414.217 3386330.67 0 0 0 0 0 180370.2629 0 0 0 0 0 0 0 0 0 0 0 3209419.57 3385490.716 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7725467.101 7959487.752 0 0 0 0 C18909 Cyprofuram M+H Unique NA 280.0713 138.2 2 280.0903_43.4 155157.9583 221702.5989 816460.3507 334413.1844 0 0 0 225457.3263 0 0 0 0 1526391.932 5260079.029 0 0 0 243382.8977 0 2611763.583 0 0 614467.9134 236123.4979 0 0 1302645.922 0 0 67254.76207 0 0 1167174.352 1739935.548 0 0 0 0 0 4098297.449 0 0 0 0 0 0 338792.257 93743.6528 999635.2601 514528.3113 1027339.171 387665.8862 0 0 871095.7653 586724.1487 2079809.26 617829.5333 0 1116141.138 1733309.599 1514987.298 0 1652287.18 0 311276.2024 1708467.38 0 475068.8083 0 554981.1985 0 343715.3869 366234.0558 0 933397.5658 474609.844 465539.9352 0 0 482682.5613 405894.4854 0 0 1270076.569 834649.9891 1155183.212 763501.1854 1528753.63 746298.6794 4676180.733 1207914.258 0 0 0 459297.883 250228.7657 0 866568.8719 80087.09029 582042.7801 0 0 614049.7222 1209917.669 318208.0811 0 0 0 0 0 787413.5228 0 709597.6287 687094.7157 619728.5193 801265.0979 760206.024 0 727231.5363 0 869661.2236 0 175444.4274 0 0 453222.1406 639566.879 363533.8585 0 0 495312.3402 1047288.651 285622.0815 0 4391892.663 660364.7513 522702.5464 0 811752.5676 0 0 98625.30522 0 0 0 0 0 0 0 0 732460.418 0 3574768.317 0 0 0 0 1598038.932 874593.8576 0 0 0 0 0 1772166.275 0 0 0 0 1051940.704 1085526.243 1058281.57 980347.623 153663.3339 0 1288491.605 533486.8401 0 320379.9707 3710852.742 100215.8702 267363.2957 3095894.516 0 0 0 0 0 0 0 C04604;C06661;C08052;C15771 3-Hydroxy-2-methylpyridine-45-dicarboxylate;Clavulanate-9-aldehyde;Cinoxacin;TRIBOA;247-Trihydroxy-2H-14-benzoxazin-3(4H)-one M+2ACN+H;M+2ACN+H;M+NH4;M+2ACN+H Multiple InChIKey=LVJJEIJOKPHQOU-UHFFFAOYSA-N;NA;InChIKey=VDUWPHTZYNWKRN-UHFFFAOYSA-N;NA 280.0903 43.4 4;4;4;4 280.0921_113.8 10797318.72 112954967.6 77699338.95 90720786.82 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 54910950.95 63775291.42 76144425.53 116486121.3 93372642.49 95306521.63 0 837878.7658 0 0 990380.8945 0 0 945927.8883 0 0 0 0 0 855919.3845 0 0 0 0 0 0 882254.4138 926228.0199 0 0 0 0 0 0 0 0 0 0 792437.7435 841632.1979 794849.9948 0 0 0 792984.2117 0 0 0 62784981.01 70371374.93 67431697.26 102139973.9 92505739.15 95507517.03 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 39557188.7 40114755.55 52034480.64 57561423.79 64971506.09 59756579 0 0 0 848739.3862 1332651.931 0 0 0 0 0 0 1525853.239 0 0 0 0 0 597425.2925 0 0 3356797.062 0 603470.9185 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 62352302.37 63227534.04 67823022.62 18200299.96 C02328 Tolmetin sodium M+H Unique NA 280.0921 113.8 2 280.0974_112.3 212601.4233 0 0 0 0 0 242906.8766 639637.8336 18485.47835 0 0 0 0 50472.18367 274515.9172 0 323118.2637 595684.9483 90411.8442 136612.747 300270.0806 0 432977.6777 184496.5112 0 0 106129.4586 417452.3826 686429.6423 1271976.899 301151.209 443260.728 0 964256.2747 0 0 0 579121.0751 365594.8231 682001.2008 629026.2042 0 0 637899.1808 9973011.468 87859.38815 0 0 0 0 0 0 7391522.608 969002.2076 1168925.723 1321943.841 0 503252.2513 892016.1836 0 1680621.356 1514170.057 0 1281372.16 675929.4248 1655405.915 1532946.112 1424849.536 1543874.323 0 1289370.548 0 0 0 446274.1399 632142.7552 0 0 1049879.222 1106891.351 1198716.118 1592273.583 0 746036.7337 775154.0222 0 0 658615.3862 691803.1602 815455.7367 777705.3133 1222042.518 1697349.141 0 178164.9265 0 1103923.168 316975.9367 0 222709.0277 374009.3893 204729.3009 0 431233.6017 353167.8015 271492.1206 226840.4011 298042.4111 143624.2422 586761.3358 0 428681.8802 0 176603.0747 392304.3653 249568.3738 413710.026 510800.2414 149821.7667 449347.1081 209421.1858 507751.182 318633.0073 306032.0245 331231.8225 510450.6184 331882.1399 252016.3541 35367.76788 146686.9273 296748.8989 305364.3653 1048098.026 198919.1797 173845.5742 164424.1787 285430.5896 164931.4263 249432.4265 416700.5569 119195.8444 3997805.069 126093.2343 8116384.809 95020.45108 5576139.155 160486.1072 92214.44318 217117.3745 696248.4763 393520.9953 375230.3055 331533.4159 288714.6285 66515.09929 976233.3341 127892.6638 2080038.969 275938.2426 213574.8089 125734.4395 121358.1205 50376.20314 214737.1855 210561.3221 98460.27715 346064.8974 265958.2572 240519.2395 404111.4391 369679.4139 316881.9716 414059.2718 362671.8929 147775.6898 395968.3724 278552.8139 821734.1481 254054.6516 302867.1512 681473.7428 483770.602 470103.2528 278789.8571 148229.1542 290477.4851 460301.1053 221013.3983 95544.35722 6501213.977 156815.4851 C02892;C10689 Thiamine acetic acid;Thiamin acetic acid;Graveoline M+H;M+H Multiple NA;InChIKey=COBBNRKBTCBWQP-UHFFFAOYSA-N 280.0974 112.3 3;3 280.1544_39 14785352.4 14644533.37 10598244.25 12365818.21 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1622634.548 0 0 3396083.259 0 0 0 0 0 0 845196.4485 0 6339511.771 0 0 0 0 0 0 0 0 0 0 5806447.603 8101294.385 12601663.89 12742344.25 14636234.45 16002331.08 0 0 0 0 3877729.621 0 0 9074868.414 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2319561.66 6088366.256 1650053.364 0 7141780.302 0 0 1673139.534 0 0 0 0 0 0 0 0 0 0 0 9392339.287 2895845.428 10468418.06 12068870.68 6809086.476 10870434.31 0 0 0 3865385.514 0 0 0 0 0 0 0 0 12452051.38 0 0 0 0 0 0 0 0 0 0 0 0 5860152.897 0 8613178.906 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9774849.492 3839992.633 14883567.58 10396926.48 9087013.095 9597908.074 0 0 4332885.487 0 2271396.571 2729336.644 0 0 0 0 0 0 0 0 0 0 0 2446228.199 0 0 0 4291802.827 0 0 0 0 13288032.92 0 0 0 0 0 0 4068889.966 0 0 0 0 0 7975365.546 5756969.485 7756910.995 20495085.11 C10947;C18626 Metalaxyl;Metalaxyl-M M+H;M+H Multiple InChIKey=ZQEIXNIJLIKNTD-UHFFFAOYNA-N;NA 280.1544 39 3;3 280.1624_287.2 2054162.927 2894703.843 2783122.947 2614569.866 1981602.863 1971485.223 699425.9723 2496937.005 1776637.03 2042534.809 321376.352 1223186.041 2930320.71 1225222.739 2956324.595 717922.6288 1700966.85 544801.8373 1902813.243 2505530.763 2260395.359 862136.5852 1842545.628 889616.8576 1220978.89 1699462.2 1381066.271 2257892.755 998298.0087 1647114.689 1595353.421 1524256.342 1422375.111 2068882.805 1529645.579 1350828.735 1099542.735 1598954.793 1724309.333 1928645.509 2157714.6 518140.3234 1078224.713 1528837.893 2069561.413 1576407.176 5050861.669 4430029.191 1435935.47 4164269.457 2914610.24 4339908.319 5147918.933 0 2720891.835 2128785.16 1086578.78 3920589.142 2337093.762 0 3820688.281 1823935.7 1280422.163 1041164.403 900611.7304 865271.5447 936603.6423 1464800.075 946462.8011 1236700.399 1081261.334 1372464.8 1887405.207 769857.7484 1053671.857 1331680.412 854368.104 1928272.374 2025710.871 540033.771 1211510.556 1032186.716 1275539.147 1004791.9 1698051.638 795434.6505 817268.0472 1157844.105 1349643.224 2334613.451 2070111.362 999263.1399 1428725.06 2116367.276 2291981.562 3085749.588 2367390.708 2105765.369 4186690.759 3428722.203 1221359.336 2661415.38 1823261.528 171014.5621 1949374.77 2403069.474 1311370.931 1085327.637 2256538.381 1201400.04 1511347.446 937688.0258 1331886.164 1401201.006 867367.0854 2709534.991 2734783.906 2951982.188 2302947.642 2387165.541 2004021.242 1116121.382 1293882.761 1975057.243 936755.9901 796163.3602 1420739.244 920942.3507 624060.2361 1708889.773 1824311.841 1749188.939 447435.7311 1188949.267 467285.3315 1396049.251 1004718.858 1367182.261 1624558.074 947398.8458 1725168.684 2065725.143 2483240.965 4372211.392 5187808.524 2659266.751 3621649.395 2571425.229 3548737.662 4001498.738 870713.9104 0 1398141.666 947960.7419 1703658.992 2512104.266 2586728.097 1430775.325 1026791.31 1820419.641 1424696.176 1203962.422 768839.0945 624950.2809 1844715.364 774926.9233 1675955.88 1780302.988 1039947.499 3003840.597 1691098.066 2563265.891 1736545.679 2857126.914 2605761.012 2229143.415 2136220.821 1303316.557 754058.5361 1884124.83 2158218.787 1592138.25 2357388.234 1375934.629 2801525.286 1100363.318 1545163.785 2646843.975 3872459.373 757003.6401 2755183.023 - - - - - 280.1624 287.2 4 280.1625_13.8 3085279.504 207887448.2 359195560.6 330925529.8 0 0 0 386230.6141 162775.9096 0 175040.4069 0 0 0 0 0 0 0 0 0 0 0 0 0 563457.5136 0 0 0 0 0 0 0 0 0 0 0 0 0 203316.8563 0 208510.0108 0 0 0 0 0 318562186.6 307678144.7 175297309.6 136163352.1 374445502.6 345074328 3660611.584 2138318.43 3424177.988 3551378.975 4274270.285 3401639.425 3476476.975 3340468.1 3457286.084 3362102.992 3270644.386 3157361.969 2946944.873 2749950.522 2853796.233 2858196.937 2770109.874 2714957.335 3029450.322 2867319.575 3116452.299 3029214.686 2891756.869 3011360.546 3302175.322 3263992.349 3148514.183 2942827.205 3019245.326 3045094.391 3050350.343 2930765.081 2873599.914 2868794.093 2836895.55 2873511.934 2883090.499 3011065.915 2981004.722 2847612.74 2857099.234 3219795.023 328686817.6 326883465.3 126770943.3 158619531.4 358762261.2 352658098.6 1064735.254 964461.8835 1431284.71 1455168.999 1629969.177 1783634.965 1501411.605 1737872.793 1502908.04 1809855.267 1735280.022 1686320.992 1545488.712 1655553.889 1600246.429 1670021.267 1552041.523 1530439.693 1670858.877 1676748.138 1911899.551 1315848.906 1420696.643 1382940.4 1314946.713 1405826.015 1446408.551 1542478.514 1407294.884 1448523.645 1293563.835 1334770.542 1408260.872 1439875.824 1379206.006 1376212.742 1514177.379 1410454.331 1235485.607 1539727.436 1756406.144 1762657.699 323780940.3 304730081.2 160008640.7 164919636.4 338855212.5 329102202.3 1011391.708 0 316233.936 699145.1757 711805.9728 454092.3875 437350.3769 501970.6835 530003.25 593954.2842 562475.1654 521574.8628 430683.8848 384486.6028 372664.8553 384326.6624 308302.858 351077.6332 341019.2381 745555.5901 720388.4712 462811.5092 487796.4636 568081.0957 369393.5452 375124.4404 380741.665 350432.4066 402271.6874 222641.4584 281587.3408 311046.2554 412556.6952 376086.6333 438574.158 544430.6785 480527.7357 412467.4346 607590.0258 320664065.4 315225907.4 161539095.7 4489103.134 - - - - - 280.1625 13.8 4 280.1753_15.6 264998.649 0 1669945.88 1963481.669 1232683.364 1464901.807 570421.2664 66103.16147 0 63047.86846 102108.6248 0 117504.7359 119591.118 98473.38113 124115.7301 424967.7603 83940.826 55209.06272 102960.4377 63635.7955 81885.46317 0 414992.8307 813719.4816 585772.8426 89390.25721 119276.715 117328.4796 2394109.04 101565.2326 98777.81367 101963.7202 87554.35613 5864361.565 2845586.273 76106.89473 87299.11138 86176.76562 70076.73738 261826.258 78342.72357 105203.7998 120780.4877 90628.14996 62841.47914 3122458.037 1249198.94 1892374.956 2361415.049 805603.2356 2418683.308 561612.5811 661020.9454 0 194850.8499 132193.5268 197771.9987 4159210.238 900787.2014 181533.5486 89987.94704 137045.8358 290234.0164 205296.0507 149191.0684 2088255.013 140709.1869 102480.4507 132362.4194 0 112631.5932 2750264.237 2221750.542 151517.1598 147652.5257 184773.2799 220586.3884 157745.3656 196588.8247 178085.1308 207103.6648 195218.712 188144.1921 177965.9805 146652.126 158810.5461 133346.1613 158579.1863 137958.5502 142100.3533 81996.77963 134759.3069 173883.1742 4417036.44 1299005.305 2878642.087 3103289.059 2817274.044 1320691.581 492249.4645 1458753.412 139693.1882 101585.5157 113061.8763 2288437.694 168708.1803 79652.60888 121746.8729 170586.6713 141430.8649 166614.8387 967796.0925 202214.2272 251194.356 181557.6007 145951.4376 83141.7535 126697.1467 0 2933526.604 3270307.814 136544.4656 143678.5699 131250.6244 101667.0524 119156.5683 175455.6503 138542.9632 185014.5661 188343.7826 171525.4329 107429.3067 158653.2692 156240.5551 134062.0702 104428.1729 101153.6369 114895.3648 107540.1193 154972.2592 181634.0566 2179739.746 2367719.499 4081483.008 2522575.447 3126547.084 1987047.514 101668.3727 755383.2602 15627.10676 910937.3651 408821.4011 35356.2556 0 14403.61465 28746.29297 91529.83502 95038.37062 1013405.236 19828.35879 30583.06569 852478.3812 15108.96859 0 1564632.574 13039.8461 2820434.304 2431952.72 45270.74821 65955.11275 68841.88254 36548.69553 1440639.944 1108893.406 0 2302202.257 0 20514.57592 758779.8635 13638.32277 3414120.447 0 39260.70653 61929.88327 74777.90448 22473.57149 1767345.377 3076008.573 2658101.796 0 C18898 Tiocarbazil;Thiocarbazil M+H Unique NA 280.1753 15.6 3 280.1908_29.7 383040.6285 0 0 0 1964284.271 1540161.784 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1324643.044 1710302.359 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1394838.606 1584701.986 0 0 0 0 0 0 1718042.69 2040089.653 0 0 0 72583.49083 0 0 3698808.18 0 0 0 0 0 0 0 859329.1658 0 0 0 1683260.323 1538569.157 0 0 0 0 49437.58262 35138.44629 0 73827.41381 0 73116.82346 0 0 351520.6127 68279.57625 0 0 2327506.555 0 1641275.367 1703516.567 0 0 0 0 0 0 2246215.644 1938917.071 0 0 0 0 0 0 0 0 1856525.842 0 0 0 0 0 0 0 0 0 1840596.348 1726053.043 0 0 0 96627.57143 0 0 0 730511.7515 0 0 0 537501.0545 497348.093 0 0 0 0 0 2173379.397 1718935.167 0 0 0 0 0 0 1376993.591 1388687.284 287328.4505 0 270771.9178 0 565370.1708 450936.3166 0 0 0 0 257784.412 0 295890.9883 0 0 0 0 1236449.885 1399768.66 289424.5291 0 399915.5824 3554514.541 310878.947 0 1236891.275 274949.7442 0 1149806.498 617053.7708 265344.4435 2026766.104 0 465589.3249 0 1264394.473 1291156.638 0 0 0 822461.788 C09901 Serratine M+H Unique NA 280.1908 29.7 3 280.1995_103 426459.5168 0 0 0 657643.9475 466627.2782 0 0 0 0 423053.8483 0 0 2315237.711 0 0 0 0 0 0 0 81988.72242 0 0 472974.9 518004.5727 0 0 0 0 0 0 0 0 0 0 0 901356.4593 0 0 0 0 0 0 462510.3653 359616.2064 0 0 337280.7215 159502.6896 2211161.983 1879396.335 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111928.585 115508.8266 625753.904 0 0 268892.8153 240467.9907 0 0 0 0 0 0 0 0 0 0 0 175081.5147 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274069.7288 0 0 0 0 0 0 0 0 0 0 0 270623.3165 226855.3396 0 0 275310.4164 126500.2634 0 0 0 0 0 0 37559.74596 0 0 0 0 0 0 0 1539034.981 0 0 0 0 0 0 0 0 0 0 0 0 0 0 97499.6025 0 0 0 0 4311049.799 0 0 0 0 50931.6499 41380.65229 0 0 109388.7991 583554.3968 C10754 Argyrolobine M+NH4 Unique NA 280.1995 103 4 280.2101_27.5 0 0 0 0 2576666.478 1838610.975 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1566979.144 1759618.95 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2132230.493 0 1959332.325 1501368.185 0 0 0 0 0 0 1860693.969 1814142.185 0 0 0 0 0 0 6568945.992 0 0 0 0 2383232.21 0 0 0 0 0 0 1456933.46 1615827.856 0 0 2973362.708 0 0 0 0 0 0 0 0 0 0 0 0 1425023.754 0 0 1671798.536 1568533.17 0 0 0 0 0 0 1604655.441 1735882.628 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1848096.106 2030747.617 0 0 0 0 5431905.551 0 0 0 0 0 0 0 0 0 0 0 0 0 2022506.147 1812299.079 0 0 0 0 0 0 1108061.529 1281220.78 0 0 0 480422.9332 0 0 0 0 0 0 0 0 8354169.065 3785689.009 7741040.152 0 0 1286516.008 1282287.249 0 0 0 0 0 0 0 0 1882357.317 0 0 0 0 0 0 0 1237093.95 1231563.119 0 0 0 0 - - - - - 280.2101 27.5 4 280.2351_13.7 9239799.169 28534185.39 16274317.74 14368820.07 17705.98316 0 10831.26994 15867.42353 30544.15982 0 0 0 0 0 0 24167.30816 37320.11006 0 0 0 0 0 0 0 0 84440.29791 0 0 0 0 0 0 0 0 0 3579333.242 29160.21343 0 0 0 0 0 0 0 0 498564.2515 14309121.2 14319810.11 26860426.66 25618024.74 17232108.96 15441101.2 382920.2331 264005.5708 327932.0051 294143.3893 269953.8814 297432.3533 278210.1334 216029.9036 227886.7803 185014.5558 260723.69 0 284110.0421 216014.1632 246422.7172 290567.1623 248106.1568 177334.7973 271961.1804 163456.4553 280502.3343 314290.3598 198003.1698 244236.3707 249680.5939 244976.9582 256880.2691 204618.0878 303202.797 217633.4605 231821.2989 184515.584 222605.0771 262961.1929 218346.1087 241702.5541 236193.0081 215349.1298 250758.0267 200682.5854 283994.3499 218019.1012 16023600.81 16394494.27 26741481.41 26894436.44 16575537.35 14962186.89 365285.8857 296616.467 258308.7378 262445.1692 240676.0969 251546.4957 197535.8781 1169723.668 291993.9592 278421.6574 315443.7166 302045.2214 350060.7577 226020.2065 268361.2474 313265.7283 240954.6865 294455.9425 240252.8071 0 238194.9865 210281.5589 262533.3199 271561.7011 247098.2103 203858.614 298187.1717 287133.1949 246274.4999 240306.446 278216.6654 284826.7227 271062.7347 274236.1609 266455.6116 296852.2287 244820.4287 273467.3369 175063.4711 242886.1023 273210.785 192311.6999 12451935.6 13743727.58 29040629.37 24231321.37 12251631.15 13403669.81 0 0 0 0 890569.4872 0 0 0 447349.2668 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12257912.16 13119173.91 27237570.16 12956531.11 C06426 (6Z9Z12Z)-Octadecatrienoic acid;6912-Octadecatrienoic acid;gamma-Linolenic acid;Gamolenic acid M_[+2] Unique InChIKey=VZCCETWTMQHEPK-QNEBEIHSSA-N 280.2351 13.7 1 280.2633_25.4 1328490.352 203137580.4 0 0 958695.9527 818004.8701 0 0 3086740.822 612091.4445 0 911542.1077 1108550.467 0 0 3781855.857 0 2500733.999 0 2387106.729 944408.5496 0 1848781.567 0 885891.3072 858936.8231 2647434.248 0 0 4206828.872 0 0 1363350.739 0 3377641.476 8211919.545 0 3852170.456 0 0 0 1707429.36 0 1764436.64 896284.4196 831124.7337 0 0 197637930.4 191740916.3 250027.4709 0 1094535.772 929509.6341 25823700.43 382820.564 1371190.39 241811.3739 1124027.631 146958.7438 275337.1501 157017.812 177640.2372 0 277303.2479 583268.078 464840.3414 179145.6412 596659.4188 171727.805 0 1483088.883 1290329.809 1394436.766 320935.2221 1512913.203 479391.4677 6873130.337 710965.0661 1187422.698 2454822.089 155298.3601 208653.9956 228467.9484 0 219644.6626 7835429.338 2699027.453 3598790.132 971315.918 189693.0919 2293703.6 1060230.391 1303920.862 12102164.06 0 194672775.7 186544600.7 0 0 1783095.329 1390942.931 913913.0589 926764.7508 1963382.215 876530.5391 1123848.669 1633779.302 881822.0835 2083199.312 876596.9466 1397869.95 0 886988.7645 1671446.579 991762.9345 938781.5125 903929.7873 1124013.291 0 1999941.195 2347933.204 928857.9862 1430678.728 1778638.93 872473.2299 1440722.175 989527.2129 924723.5239 977967.7823 3833217.415 1020090.814 888354.3105 907673.7559 1095445.57 1135906.908 2334389.498 2748207.528 3399475.823 0 2283187.756 2187921.473 0 7894462.718 200207726.9 179600495.2 0 0 0 0 0 0 0 1404326.081 0 0 3110709.45 3567927.869 0 1108752.642 0 0 0 1446514.073 0 0 0 0 0 0 0 0 0 0 998515.5029 0 0 4444224.874 0 0 0 49682149.82 0 1958931.847 324111.0655 0 0 0 0 184444491.6 2338933.142 C14245 4-Dodecylphenol M+NH4 Unique NA 280.2633 25.4 2 280.5713_138.2 0 0 0 0 9630657.912 9593646.169 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10544592.07 10407653.51 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10932317.89 11393583.6 0 0 0 0 0 0 5428088.059 5450313.099 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5014237.118 4826091.613 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12099482.56 11909443.25 0 0 0 0 0 0 5563109.983 5381404.697 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4956969.345 4801862.715 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11164860.31 10420178.91 0 0 0 0 0 0 4849724.852 4797440.383 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4699429.841 4735219.21 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11035539.1 11369172.53 0 0 0 0 C11911;C11919;C18031;C18643;C20765 dTDP-D-desosamine;dTDP-3-dimethylamino-346-trideoxy-D-glucose;dTDP-alpha-D-desosamine;dTDP-3-dimethylamino-346-trideoxy-alpha-D-glucose;dTDP-3-dimethylamino-346-trideoxy-alpha-D-glucopyranose;dTDP-L-megosamine;dTDP-D-angolosamine;dTDP-beta-L-rhodosamine;dTDP-L-rhodosamine;dTDP-beta-L-evernosamine;dTDP-3-amino-236-trideoxy-3-C-methyl-4-O-methyl-beta-L-arabino-hexopyranose M+2H;M+2H;M+2H;M+2H;M+2H Multiple NA;NA;NA;NA;NA 280.5713 138.2 4;4;4;4;4 280.6552_107.3 0 1716008.919 2878815.617 2800709.841 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2314961.958 3402319.748 2474739.813 1128100.268 1815684.013 1630971.412 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1742536.977 2002496.551 843696.044 1393782.831 1399250.049 1380317.733 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5379420.708 0 1643380.675 1464995.791 976455.7266 1425009.907 1290557.182 1942936.926 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2116984.174 1693558.712 2029706.491 878241.9369 - - - - - 280.6552 107.3 4 280.8185_51.5 7027577.499 71680852.1 16480690.41 20897757.77 3708820.003 2645429.855 5259629.221 7072060.619 4750663.374 5639621.824 6069041.97 4789873.622 9418964.053 4920659.344 5215189.493 6197809.934 5602115.237 5481998.094 5818985.595 4294581.46 4929189.334 6435548.143 3270914.928 5450410.595 2738843.507 3912679.248 4254288.399 5139806.147 5930595.446 8508508.56 5404725.499 6335531.134 5476629.758 5526316.656 5881926.939 3478011.931 2168954.072 5867242.206 5645039.894 6376250.778 6533817.764 4788724.385 6344384.232 6340467.546 3723414.28 3582839.514 23528953.03 23788270.72 4489312.231 60609452.88 22148528.42 27327554.99 3946592.752 2758282.035 4292331.354 4380156.408 5155511.49 10542301.09 5881482.341 4209202.015 5086763.846 5079961.24 7382912.813 3921037.531 5123225.985 4284862.393 4417326.324 5155192.613 4883744.203 4113367.552 4798643.085 4767596.27 2763200.306 2824827.454 4484407.259 5478321.499 7194232.787 3313008.544 3327245.923 4223748.737 4531005.752 5549299.312 3161959.327 4854947.611 5114105.108 5890291.902 4934016.36 5357218.804 5016347.52 4066433.087 4407903.335 4678312.928 4003180.981 3694563.97 23373364.06 26436781.45 35288951.68 48778574.51 29148602.26 31415105.76 2927018.503 2715653.586 3973121.89 3559658.848 3840066.651 4388289.496 4168676.214 4787132.847 3502328.893 1508320.546 6607636.353 3128804.872 5460033.209 4150557.735 4873898.614 4230582.244 3842335.183 6411019.115 5903117.543 5062203.151 2354890.354 2339672.132 3160256.663 3689486.331 5071382.336 5743960.675 5146579.585 4483902.844 3743736.709 4558615.177 4687644.961 3698145.352 4337960.197 4700737.013 2946605.419 5036454.686 4185967.564 5224067.268 6004585.132 4999659.578 3956351.389 3589097.398 29325183.6 28275339.48 45255855.89 45090654.15 29255297.68 29280555.51 1684177.013 2401151.453 4616836.708 2462587.628 4691325.74 3503089.671 3841756.458 3811676.005 5022181.131 4421028.4 3590243.62 4523883.717 4733194.301 5096184.909 7570686.461 3601479.735 4556162.276 4331947.574 3635854.812 2082039.458 1377375.859 4527553.693 5413340.767 4043228.028 3007795.831 4530179.19 5500729.452 1236782.882 5470112.788 3847831.988 2116038.431 4376392.646 3701500.134 8414202.898 5583036.785 4968325.232 5449610.502 3161497.884 3395763.512 29591304.12 29245459.79 44563401.64 5067171.948 - - - - - 280.8185 51.5 4 280.8265_57.8 1568553.181 6848173.714 5900153.985 7156598.741 4687442.445 4761960.201 4894884.034 7766158.325 5438564.603 5625697.074 7464867.71 5624793.654 7115223.882 4118694.883 6031158.822 6990645.538 6964561.254 6556512.035 6804648.345 4593042.244 5095374.364 6884501.218 3467182.169 5807638.138 4188172.487 4089658.878 5633467.379 5547337.897 5146563.027 6443863.707 6859363.57 6299900.588 3210364.589 4496166.383 4917823.497 3162589.646 3017291.976 5997545.35 7095318.114 5166197.152 5638279.103 4332301.611 6806589.635 5712378.418 3657919.403 4332379.469 11685486.4 8691542.818 10769608.4 10092982.75 7523080.32 8057882.999 3379409.219 3216939.496 6227567.885 5673744.106 5539375.003 6719956.784 4449239.669 4051270.419 7506213.818 6000235.112 8500477.54 8117054.567 4787587.899 5696872.661 6028981.091 5106957.348 5156552.516 3859160.189 5553517.795 6154806.951 3187133.728 3229280.1 3082006.389 6373124.046 5813485.842 4706378.21 3795988.058 5233000.273 5812203.517 5819003.307 4775892.288 4760211.801 5320688.351 5272316.043 6739958.507 6221810.007 5567355.236 4335849.265 6171706.651 5324217.938 4212701.878 3705092.525 8768591.911 9062435.969 11446552.97 10169107.84 8768380.448 8559971.14 3726232.489 3299497.118 4290726.656 5797051.864 4610987.468 6224659.952 4860809.571 6133631.822 4260037.544 3813166.902 5995327.578 6785406.133 5687360.67 3898139.043 8421601.778 5199195.048 4121683.957 8278036.389 6592827.25 8926875.348 3455141.924 3511966.24 2869940.184 5964607.25 6261206.341 6021542.334 6134375.982 6248124.305 5681185.522 5260255.737 5198812.06 4445799.832 4825986.8 3475159.043 4979074.208 5579338.045 4196813.523 4839344.413 5439737.143 4677148.183 3675187.241 4613871.464 9040932.814 8810165.827 11785672.71 9340172.234 7134549.162 8761033.468 3856871.877 3579605.783 4983446.068 3772586.562 6431542.548 6631177.981 4030354.987 6073515.191 5459468.747 5377001.431 6734303.322 6905211.381 4424998.463 7318775.185 4646159.427 3741786.549 5059532.475 6486215.37 4914330.45 3467683.594 3593199.88 5395675.777 7159813.681 5978097.391 3501107.317 4958084.53 6963798.126 6200616.629 6268690.107 5312081.242 7831723.849 5298100.26 3506712.666 3489749.15 5562438.857 6684321.475 4813775.682 4196198.022 4887766.166 9484449.737 10016130.96 9910718.64 4436168.86 - - - - - 280.8265 57.8 4 280.8652_65.8 0 0 0 0 0 0 0 0 2869645.346 2329222.796 5390280.09 2674350.095 0 3486520.921 3194557.752 0 0 0 0 188791.8548 2970025.705 0 0 3714012.216 0 0 0 1804063.647 0 0 4216410.86 4640989.541 0 0 0 0 0 0 4135457.374 0 0 2584956.05 3680273.818 2893905.244 0 0 0 0 0 0 0 0 0 0 3436317.393 2282666.177 0 872858.1164 0 2067254.627 0 0 0 0 1179888.747 3230300.512 0 575682.5409 5528079.488 1220400.827 3074519.712 0 0 0 2925372.588 0 0 555330.0051 921046.0657 720111.9365 0 0 3409923.755 1015277.714 0 506349.3156 0 0 0 0 0 392047.444 0 1030034.237 0 0 0 0 0 0 0 322451.8448 1475783.481 0 1043504.642 0 2279413.331 0 2071200.445 1170543.589 0 5333323.965 935813.6524 1090850.843 5183313.036 569466.6194 0 4664325.003 0 0 0 0 608771.8893 0 3081405.132 0 2848290.259 0 969310.3067 1152483.472 1670263.497 3905584.631 924509.433 963861.7249 2372172.567 2188103.704 629515.5916 0 2479415.269 1137786.829 0 0 0 0 0 0 0 0 0 258645.746 0 0 479155.1032 0 839562.5171 0 0 0 0 0 627579.6592 4364117.18 0 0 0 4581910.716 0 270271.4236 370749.8896 2199942.059 1341490.947 3382742.542 0 2746679.376 3791287.378 291735.968 2386646.158 1761565.19 0 0 750643.0129 2291698.026 0 3864282.005 579655.347 1160946.833 912489.3906 0 0 0 0 - - - - - 280.8652 65.8 4 280.8749_69.9 0 0 0 0 907494.6004 3046113.742 0 0 1812454.92 0 0 0 0 620569.6909 0 0 0 0 0 0 0 0 407555.4631 427896.4901 1789977.857 851623.4418 256452.0978 0 1614775.846 0 0 0 535340.2053 595283.2341 343485.8639 2461926.985 257773.6505 630192.7938 0 1857649.726 496338.5362 587960.541 1045039.196 531863.7448 1239728.366 654066.0753 0 0 0 0 0 0 774098.5519 835953.9251 2386370.416 392451.0303 0 374404.8723 831525.7616 0 0 1705199.417 0 1393835.34 1336719.687 2656840.361 0 3436982.848 0 1241568.373 839843.4232 838839.8329 836915.6267 891724.5884 1257635.99 0 1085635.403 698566.8343 488321.1442 427284.007 2617299.249 756715.9225 553939.814 1041150.749 2493403.148 854961.9185 0 2890799.503 567007.2324 961413.2929 1855878.761 660429.3299 974556.7266 1279677.639 0 0 0 0 0 0 765095.9608 539669.9591 1239698.413 1843836.594 1290012.428 1295890.043 1165573.068 1454545.18 1669369.166 1204316.069 1229209.126 0 402336.2969 603795.0328 0 782909.4851 1968004.148 0 5661980.047 0 582528.5475 820482.3838 938709.8708 1162006.592 0 0 427914.172 515469.1835 1365317.696 1600130.441 507561.8593 1187208.77 501232.5435 949105.2829 475879.1443 788754.695 791130.4469 1167617.114 469054.5283 798170.7011 1061220.271 1380368.773 0 0 0 0 0 0 615873.3524 429183.2262 528807.8141 795687.916 527962.664 2541193.403 842049.7219 402107.0971 0 2074291.818 0 0 519321.1513 0 2366778.197 0 0 463995.73 581951.8024 366125.1241 386492.2089 1201799.12 2853845.479 0 354545.828 792333.4677 2698080.461 1296985.488 826397.8953 358985.526 1657786.892 713854.1823 1019326.471 1022501.694 3912460.486 931774.8236 1314558.701 360872.634 670246.6499 0 0 0 0 - - - - - 280.8749 69.9 4 280.8958_16.1 0 0 58679.51322 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116173.1657 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 113773.0438 0 0 138267.7119 118384.8372 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 42051.36851 0 0 142324.5626 151999.0912 0 0 0 0 0 0 0 0 53877.41736 0 54043.98143 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 97850.17244 61822.93448 0 0 0 65207.80839 0 0 0 0 243373.8943 0 59108.01167 73333.281 0 0 0 0 0 97950.89666 0 0 0 0 0 0 0 0 75432.28102 109522.9898 0 0 0 0 0 80884.12389 79229.3138 74522.28984 0 0 0 52320.51168 C07294 Methylarsonate;Methylarsonic acid;MAA 2M+H Unique InChIKey=QYPPRTNMGCREIM-UHFFFAOYSA-N 280.8958 16.1 4 280.907_170 0 0 0 0 0 0 0 1377482.555 0 623231.1507 0 0 0 0 0 0 0 0 0 0 0 0 0 730822.652 0 0 0 925724.7713 0 0 0 0 0 0 0 0 0 0 843769.1802 1069807.424 0 0 0 953843.9455 0 0 0 0 0 1962398.592 0 0 1143916.287 1468940.741 744316.7699 0 0 804836.3266 1228073.893 1341341.222 0 495196.0171 0 0 1735644.187 1092304.798 1072330.893 1175938.89 0 0 973898.4953 1460720.076 1569532.909 972330.7196 1438332.645 657677.7752 1559733.695 1386385.688 1389578.793 986675.5284 0 0 994000.7401 777138.9566 0 1054230.84 937020.2199 155815.982 751663.5255 0 1736697.065 1314463.134 576960.1036 966767.4859 781942.9241 0 0 852918.3088 0 0 979706.1805 1263009.477 1015358.752 1005308.624 1184106.332 1388202.93 963229.8264 1697476.068 1217067.069 886320.8033 570807.8154 0 907527.4619 1298199.646 1567383.139 1280757.772 1222456.091 588713.048 0 0 1477114.915 1490231.732 1335247.453 967960.5131 1168799.46 775074.7323 456215.5883 1082665.903 1822570.122 1265217.309 933478.5703 0 2008074.479 1270649.914 0 1178525.964 1448254.82 603378.2151 927170.0959 976668.7386 465120.8939 806569.3156 0 0 0 0 0 0 1538334.359 1724685.022 1415760.228 2112753.538 1569771.716 1320532.859 1389010.78 889764.2697 0 0 1085564.101 498252.6285 831451.9753 473852.9829 0 0 0 1250194.603 1351623.683 1549773.911 1572074.138 626400.8251 826540.2476 0 693013.059 1218510.034 1063418.902 1744088.488 1129874.72 768925.3805 1116747.704 1156534.76 878948.0014 1006054.22 245794.0679 1105980.997 1254882.71 774161.0412 968121.5516 0 0 0 1378996.216 - - - - - 280.907 170 4 280.9434_48.1 0 0 0 0 0 0 261881.4215 350951.2773 1578014.745 274936.1551 0 140303.8641 0 0 0 0 0 0 128671.9156 2128387.018 618442.3927 318455.0382 1638058.639 1203288.011 0 0 0 1224843.634 825211.5345 0 236011.9507 0 208133.3155 1110862.503 0 0 0 0 0 1412480.042 1308633.926 328501.5772 0 332549.2789 166316.9745 0 0 0 0 0 0 0 784160.2797 508270.24 906702.1696 920282.8699 728962.2582 112829.8909 1025597.856 264334.1039 0 0 849810.3131 1326718.584 1243945.15 0 0 100421.6273 0 870819.9308 0 679926.0263 321689.1103 0 1094453.346 733375.3996 226746.8286 0 104143.7031 0 0 0 454745.5918 0 0 0 0 111041.6635 205081.0943 1270877.44 123091.0271 0 0 2133460.932 0 0 0 0 0 0 484238.4146 240664.1408 606206.3753 0 0 0 681708.75 0 1173084.449 0 1309828.303 570651.0432 568519.0162 0 0 132337.6536 520615.8598 308549.0875 0 746328.8894 300530.9221 0 2922386.124 0 0 0 0 182964.6492 0 0 459028.3131 1002121.281 2411863.049 0 0 0 142932.4568 1954241.961 444898.902 0 0 502944.1869 0 0 0 0 0 0 1651912.718 0 776053.9283 0 214840.2029 0 1368772.736 676191.0313 0 0 0 468293.6475 1035722.984 1095454.368 0 0 0 854635.8426 304154.2312 0 0 479763.6505 0 0 0 426044.1805 1890916.789 2282789.88 706475.0242 0 0 0 24396.10452 0 0 0 605788.342 1486290.979 1761218.468 0 0 0 0 - - - - - 280.9434 48.1 4 280.9618_61.3 0 0 2552338.093 2357433.142 4039681.466 4105123.758 303816.8673 507092.0794 1489603.974 2448961.608 3271350.676 2026737.464 2232083.345 2902125.424 698764.0772 3314406.144 895262.771 495423.0573 2722526.149 1050489.266 2169149.164 3481156.884 0 305434.0617 5814948.621 6323787.909 653920.1949 2511881.67 2027436.94 1517342.759 687298.9393 522845.008 2943023.117 1446065.358 2912964.312 2204775.78 1536066.128 795596.1654 194306.6257 748818.1349 688163.2936 3142283.581 5270636.589 3898272.197 7018839.308 7335806.303 2671970.756 3464632.33 0 0 3015160.824 5699502.388 700069.4512 880425.936 1387419.899 537619.2219 991830.0718 0 1198276.377 0 0 0 2850919.752 0 1671198.384 0 0 970000.163 0 1239019.687 0 0 766319.4974 0 1028580.41 4409692.017 989714.1152 0 978107.0712 1022487.521 1121202.985 0 4286470.166 2522813.825 2289641.063 1401124.687 2341459.709 522129.5715 476277.9557 3116859.395 522249.4503 2027695.75 5880231.285 6748934.218 3625338.66 3090724.178 0 0 4648095.748 3714011.067 517417.744 226805.4954 6044167.466 139088.6625 1909131.666 1699626.169 1395052.152 866411.3179 2583717.444 2340204.062 2613040.506 684642.0254 5324611.076 3772402.907 568992.8573 637341.6631 859530.4303 2738869.379 1721086.401 2215835.655 239505.0742 0 944312.5966 1695410.429 2191709.632 4014274.713 245625.472 1730958.606 3186726.197 2271004.641 5473829.303 1236149.268 2321329.581 0 1724617.185 927633.3215 462062.4987 829400.5284 5840167.365 1213918.675 5516362.656 5913317.729 0 0 0 0 1897835.427 1523361.787 0 0 4953670.322 0 0 0 1657046.456 1940850.584 1074510.209 3164218.697 682509.5489 1175229.824 4511492.012 3815404.323 6315800.919 2977605.522 2029772.455 2948136.826 2400686.205 0 0 4249959.271 4015855.413 2288493.68 0 3387030.906 4188155.447 4889201.068 3752763.111 1433920.54 4705358.311 3099261.654 867810.468 3030138.485 1500912.011 4406917.824 2930789.991 3796219.036 3705820.517 2247145.764 0 0 0 - - - - - 280.9618 61.3 4 280.9847_189.7 253826.3245 0 0 0 17960304.86 19213514.27 1471658.709 3400021.824 5593761.809 9036992.442 9912169.219 5652308.286 5192989.025 8317539.014 2810152.515 7565183.341 4481770.992 2214335.824 4796533.502 4342559.304 8886179.128 13041003.62 9895398.413 5753487.318 16836065.6 18313543.65 3532620.025 6227902.195 6850365.14 4424034.037 5044452.647 5721919.573 5758535.613 4823655.08 7749841.529 7087798.878 5682837.726 6076026.895 3848196.832 7729264.115 4624338.217 7502243.023 7778597.047 7345223.752 15014600.5 16712897.88 187395.6453 116471.8208 0 1528055.387 14686210.72 14479815.25 5085369.415 5426190.98 7176526.487 2312950.351 4795238.551 3032570.475 5173531.359 5794949.875 1843870.188 5385146.648 17502081.3 3527301.142 6930699.381 1753062.164 2131605.416 7905598.46 2790240.475 3577147.505 4080412.13 5980875.148 5045232.033 4969745.5 6828302.22 9369917.81 4585552.049 2247338.141 3665848.634 3945452.317 2402163.31 3179308.475 7985203.955 6515759.61 6537035.845 3898747.149 5041500.896 4575206.624 7168286.133 12898579.65 6149702.72 8627772.268 20259784.93 20299160.03 10791802.01 11586893.47 0 0 0 0 3005824.192 2995156.37 6702812.057 383580.3654 4651573.263 5344263.829 3534815.63 4280575.925 10658872.53 6659748.875 5261296.257 3426294.003 11935411.07 8160952.895 2488267.17 4088349.507 3513582.437 10578070.77 9205034.646 8225796.632 2607238.104 2274639.911 9974280.628 5295323.672 9358949.325 9948169.897 6536361.791 8916309.215 10170639.48 7840579.353 12560031.76 4095984.63 7254728.208 2942820.995 13957118.84 6076201.807 5949115.017 8359559.946 13805635.05 14026561.42 17321638.19 13784058.68 0 0 0 0 0 0 1559969.988 1455638.866 8228878.566 253926.7701 2314701.095 1804786.547 10666924.78 10495569.96 7265847.321 7438522.492 3194657.974 5387768.6 11735315.71 10786765.67 7778408.103 6819238.481 5672347.973 9795046.722 7775456.013 1476913.703 1417879.435 8031998.064 9625880.109 8779394.146 3557846.915 8397967.836 12365427.73 13900300.62 11982349.09 7741811.829 12577227.13 14803965.12 12583375.15 10204780.55 7524453.023 9415785.011 8093584.147 10299267.02 11274784.63 0 0 0 982953.1473 C06641;C14611 Bis(4-chlorophenyl)methane;DDM;1-Chloro-2-(chlorophenylmethyl)benzene M+2Na-H;M+2Na-H Multiple NA;NA 280.9847 189.7 4;4 280.9867_64 5368628.324 6523498.166 5657391.223 4839238.035 0 0 0 0 1420361.64 0 0 0 1370499.581 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2256527.768 384173.1831 0 3650696.089 0 0 0 0 0 0 0 0 0 0 3905164.312 4003459.204 5241826.238 8429671.212 7571885.904 5051305.393 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2871838.927 0 0 0 0 0 1247269.422 0 0 1758276.842 0 864612.1569 0 1141693.339 2076086.149 0 553004.6192 1668265.715 1682539.681 1881312.142 1217485.587 2895303.084 0 0 0 1281401.646 2258124.518 1828027.214 5267335.191 5390397.64 5032729.286 7321106.744 8965224.513 7436722.669 1655190.032 1335378.813 2543013.896 3331701.855 2323472.607 0 1662658.987 0 0 2448586.356 2866320.594 861381.7078 726022.7544 1103362.111 2640600.603 634129.1115 1454523.215 0 2740982.575 1322307.024 1672674.142 2259958.903 0 1149769.031 1009389.077 3420323.356 595844.5679 2571698.454 3981383.445 5599822.208 1595221.77 2973373.993 4424602.433 0 2458940.06 600444.4327 2393661.652 669992.7326 0 682064.5346 1991111.032 2109301.494 7821975.979 6860642.645 7392325.045 7375035.851 8023123.203 6431167.616 1448675.211 1640449.734 1765860.494 681393.2759 2140844.899 0 1093499.333 824075.6838 2205364.97 941266.9881 2276605.993 1984672.783 1242949.442 2277952.643 1315693.891 744487.6062 702666.0338 3823582.531 1694320.861 1815735.432 1191277.916 1376778.966 2237313.213 3272064.554 2957601.397 1693613.263 2481583.739 2089889.231 1741447.836 2875168.515 1883167.271 1267685.142 5204953.369 1655380.826 2891714.814 3870426.362 2135126.466 2299153.517 0 5002388.416 7943960.809 7116199.106 9541204.575 C06641;C14611 Bis(4-chlorophenyl)methane;DDM;1-Chloro-2-(chlorophenylmethyl)benzene M+2Na-H;M+2Na-H Multiple NA;NA 280.9867 64 4;4 280.9932_162.2 0 8672488.387 2596212.265 3320538.172 3156998.1 3295887.968 0 7560673.025 1389476.939 2988703.214 5150935.754 12126087.38 9785022.592 10435247.98 8748951.265 5778965.141 8046813.06 9704711.133 9151598.189 8557315.454 7460255.44 6520802.885 8372375.644 5253727.675 5793315.293 6149654.843 6192847.534 7192832.28 6500903.195 7571787.766 7413020.634 7905578.041 7866123.645 5457564.786 6737311.004 7477015.564 7585104.197 6230201.615 5711884.404 4251502.839 6576847.83 7004509.295 5565710.251 7277176.637 9997327.624 5784418.217 5410624.276 4695733.35 5041704.65 3955374.79 3461556.593 2833450.581 2573788.139 6151282.467 8022687.791 7266854.547 7475056.743 9644425.021 8854233.098 5769910.566 2791292.065 6079662.681 4898384.68 6342091.769 12301628.47 8127705.261 8296362.274 8310008.084 7538832.387 8470443.251 5616884.464 7166253.511 6327726.886 3818485.435 7070785.75 9390633.414 6973079.173 5938810.138 6142610.244 9833894.349 3729385.74 3359225.129 9475644.019 10663173.11 7045283.524 7304606.192 6347521.789 4236832.854 7271889.013 10649410 6576449.922 6540191.246 5334399.426 7726977.678 3138934.157 1961028.085 3186013.669 2311621.378 3086129.243 3144043.666 5732397.908 5327064.632 6661163.411 5592092.751 5528041.589 8140780.142 8918454.456 7080805.339 6533541.131 5681458.739 5890189.666 7452717.261 7216870.933 7047195.056 3867488.162 6249750.239 5237292.2 6219106.303 4568680.122 6799684.423 2616065.318 5056301.618 8613426.972 8147417.296 12758965.57 8097619.258 6261278.187 6045767.834 7443841.547 11631084.14 4153297.143 9003223.065 7598824.014 5396729.446 7525999.981 8303888.523 5862566.621 7833146.754 7376923.923 6504748.699 5923167.777 7605210.468 2774782.663 1964692.425 0 3033088.799 4267833.092 3825570.798 4598230.81 3134296.384 5943974.684 5197543.578 5053155.932 3118621.378 4671500.037 9701026.594 7452803.053 7278583.162 9303083.996 7965991.276 7860552.95 7815915.928 7855023.105 5989443.276 4071708.06 5925868.592 5005002.555 2799620.406 4358477.112 3691087.098 7730067.635 5412693.658 6560781.443 8433335.593 9358885.407 12622143.42 9518559.858 8122125.612 7913856.024 6929002.538 9358798.021 8884395.22 7471000.557 7759379.594 4912836.338 8386941.602 8026781.708 3625119.585 0 2916304.064 1944640.134 C08051 Sulfacetamide sodium anhydrous M+2Na-H Unique NA 280.9932 162.2 4 280.9953_81.8 0 0 0 0 0 1648859.555 383009.5542 0 610119.4889 590801.932 834731.0988 0 695185.6777 2037305.23 0 0 569225.3276 0 0 629514.9725 0 614269.391 448331.0327 607237.4407 400627.5685 442909.566 1484327.999 0 461373.5034 390445.9808 0 0 245952.1502 627232.1484 0 0 1757660.792 312042.7246 0 0 0 712448.9679 783824.8091 0 116430.4021 388278.4661 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 957479.5295 0 0 0 0 0 0 0 766508.5414 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 390663.399 67300.23549 11073.31219 840561.4113 1504554.485 0 0 0 0 0 0 0 0 0 0 0 0 0 339474.5898 1338472.644 0 355701.7997 0 0 0 1850267.438 0 0 0 0 0 67443.28158 0 0 0 0 176805.9707 0 0 90440.84906 165366.2708 0 486427.6092 94486.56362 0 879168.1871 1072793.955 0 0 405154.3679 785422.5891 968803.421 816225.7149 722819.3826 1418940.693 0 325496.4019 466645.9871 342421.6692 209413.11 100482.1875 212335.0793 0 0 0 0 0 0 0 1448810.355 0 0 0 0 1309073.991 1351178.254 0 0 0 0 0 0 C08051 Sulfacetamide sodium anhydrous M+2Na-H Unique NA 280.9953 81.8 4 281.0089_47.3 31213330.24 41816104.48 31979718.79 28489028.56 1381680.929 1746960.932 2800783.713 3242204.269 1320965.963 1684488.995 6994222.079 1972899.314 12905493.34 3238070.332 7215324.677 6790852.415 2982000.498 4745747.939 2904396.978 4716261.885 4388358.544 4921238.459 5472608.193 2283721.234 2557745.094 2744165.992 5564900.172 5798052.717 5477852.761 8509104.44 2439616.008 6562126.401 5304893.972 1702276.967 7707985.26 0 8303516.337 8724347.177 6492700.908 7087443.582 6980624.963 8740438.861 4690471.819 4943380.048 3730308.961 5392225.038 52683221.14 47275323.51 69634878.31 46087798.65 38867718.27 39156582.43 2456260.07 2565278.137 1549498.875 5139375.181 3577828.74 3891990.374 7052058.348 7566182.487 1433879.151 4852946.18 0 3326712.856 3663529.059 4139561.599 5244841.232 5437933.377 7722356.645 6636713.472 5583619.996 1338141.82 3244471.715 3311164.42 4622098.053 1645427.837 1774158.036 4587945.236 6083977.839 7949001.138 5946649.092 7814901.751 9512498.578 7415635.012 5473505.74 26967881.84 7819093.473 3313548.079 6944835.031 9356733.608 5423736.873 5084546.82 4327648.901 4146958.159 52579780.51 51767006.04 66218731.61 50442932.69 43906407.11 43839372.08 1485731.435 1495957.145 2126276.595 0 11313403.79 3704434.986 4375894.084 2344333.115 4142581.572 0 10523574.59 3761406.847 3145145.998 5354414.39 2245431.705 6095771.379 5749974.751 1539539.459 1817330.374 3716861.668 1557347.563 1620196.283 2266156.089 10919813.78 11465971.53 11888592.74 4603240.485 0 10255336.43 13501117.83 3809124.33 9236287.545 26960955.1 8243286.815 13339787.57 7179132.17 5484878.271 8607144.64 4943957.646 5257654.996 2561340.777 2582527.701 49185340.69 49818764.37 60092518.79 50109028.87 43080800.94 41645283.53 3365956.681 3330377.499 2623751.612 3398212.279 1439078.152 6772537.332 5315523.73 3539229.571 6262512.574 0 6612999.551 1723071.624 6151206.484 6026016.868 2514430.988 1768345.511 2387846.81 0 4254574.141 3605130.199 3520122.52 4052622.385 6406068.999 4847310.069 2445748.076 4703492.599 4950375.883 9843098.462 3411316.881 4012110.196 6968416.641 7188037.596 5215504.929 4909215.556 6358804.383 4608980.472 6306286.506 4077052.169 4331628.114 47226367.03 45415176.82 55260251.48 39571117.64 C19688 2-Imino-3-(7-chloroindol-3-yl)propanoate;7-Chlorodehydrotryptophan M+2Na-H Unique NA 281.0089 47.3 4 281.0511_25.4 0 0 0 0 0 1732785.561 3560489.297 0 0 0 0 0 0 0 2764168.221 0 0 0 0 0 0 0 0 0 2663523.91 2853894.396 0 0 0 610196.8855 0 0 0 0 0 572104.1879 0 0 0 0 3483317.342 0 0 4640508.304 0 0 0 0 0 0 0 0 0 264279.5876 0 526027.3329 0 0 0 0 0 0 0 1763947.408 849068.9667 834377.4739 2292704.313 1542128.824 0 2012045.178 0 0 2418822.831 2816956.19 3368337.025 1522700.567 1760870.198 0 0 0 0 0 0 0 0 0 0 7106610.528 0 721359.8546 1815932.924 981928.5969 1221305.982 1822089.075 6924878.045 0 0 0 0 0 688386.1587 947656.9874 0 0 2138557.653 2557652.338 0 0 0 4404010.787 0 0 0 0 0 636658.6867 3022110.005 0 0 0 2008179.981 2547829.028 8707936.177 1014846.114 0 0 901921.1201 0 0 0 0 2906318.107 2966104.529 1041425.274 1446619.625 699199.3467 1220254.769 5729541.204 2483118.171 2910745.968 816686.6729 810817.0616 0 0 0 0 0 0 284225.6937 562665.3029 0 1671963.861 1546634.488 594206.8337 473161.2281 279853.958 1243714.241 802241.3742 0 0 0 2692273.24 0 0 0 0 0 3317583.116 3865986.261 0 204786.1933 0 348395.7985 5727919.074 1766173.918 8823490.517 1505222.298 0 1571844.883 1763557.544 4428060.352 1496485.634 0 0 508859.4598 371514.665 804181.226 0 0 0 0 C02700;C15605;C17206;C19717 L-Formylkynurenine;N-Formyl-L-kynurenine;N-Formylkynurenine;N-Formyl-D-kynurenine;Uracil 5-carbaldehyde;5-Formyluracil;NN-Dihydroxy-L-tryptophan M+2Na-H;M+2Na-H;2M+H;M+2Na-H Multiple InChIKey=BYHJHXPTQMMKCA-SVGMAFHSNA-N;NA;NA;NA 281.0511 25.4 4;4;4;4 281.0723_140.1 0 0 0 0 2217160.03 2503147.026 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3015542.184 2775773.292 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2699992.874 3406151.303 0 0 0 0 0 0 1037877.381 1008269.585 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 945071.7367 1151285.089 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3255959.23 3257365.647 0 0 0 0 0 0 913779.7021 846201.6407 0 0 0 0 0 0 0 9127534.378 0 0 0 0 0 0 0 0 0 0 848992.3162 836947.4268 0 0 0 0 0 0 846168.3543 0 0 0 0 0 0 0 0 0 0 0 1227527.126 1228550.733 0 0 0 0 0 0 960842.3239 993862.1826 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 819932.9189 670630.5748 0 0 0 0 0 795849.7747 0 0 0 0 0 0 0 0 1328137.925 2500249.506 2516270.385 2461252.371 0 0 0 0 C12540;C12616 Sulfamonomethoxine;Sulfamethopyrazine;Sulfalene M+H;M+H Multiple NA;InChIKey=KXRZBTAEDBELFD-UHFFFAOYSA-N 281.0723 140.1 3;3 281.0951_113.7 706959.7789 11381984.03 7786297.21 8868568.619 331549.0023 0 0 0 0 0 0 0 0 335907.6188 0 810198.024 0 0 0 283508.2443 302535.5975 355503.0893 313489.6309 386764.0891 122407.2183 0 0 0 319676.9702 0 67032.32659 698223.6556 0 500254.1409 575888.3626 0 0 128746.2668 0 0 0 360740.1639 0 675063.1964 0 0 5579013.95 6423259.704 7782164.104 8673030.322 7044887.201 6881801.419 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 425886.008 0 4530067.622 4822527.499 4780255.546 8709637.251 7815077.231 7744626.732 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2988193.605 3139316.708 4100229.84 5060683.701 5793616.244 5314617.846 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312450.28 0 0 0 0 0 0 0 0 0 0 0 0 0 333121.8465 858328.1373 0 5343720.301 5351027.426 5987468.101 1176409.558 C19031 Fluenetil M+Na Unique NA 281.0951 113.7 2 281.0953_180.7 0 1034965.443 672901.3768 713015.4865 2161458.102 2396155.026 470644.6748 482098.1166 566751.5883 987323.5096 1238972.216 702060.4413 883125.6709 854378.4672 332742.8997 773763.1436 711129.9296 394375.4947 563102.6823 582125.6966 862103.444 1989548.109 1254949.486 873170.3444 3265530.909 3591542.082 601183.3703 1111604.398 1140544.928 869687.7581 980963.0746 763554.6241 857152.563 930202.0274 831554.1808 1373026.131 844119.534 1178074.668 0 799072.323 372238.9933 1893335.53 1734058.295 1504665.148 2964085.09 3310236.028 905736.8249 1173583.361 1057141.78 1274689.895 2513392.191 2630460.062 1102374.035 1104428.827 711254.5325 0 466018.3234 806503.1882 0 969085.7136 0 828346.9782 1340424 0 0 0 1397860.094 0 0 0 0 1072684.19 558254.6215 455132.8798 449720.4658 931328.4437 1126239.033 0 0 618400.609 0 0 391390.6986 270322.8011 0 0 819266.9013 0 196525.3665 948894.5222 592930.1125 551471.8 3542435.632 3182742.125 2112472.594 2021512.913 734435.9649 879551.2296 1073609.159 964313.2725 292890.9702 494689.7545 781817.5595 0 682858.1154 1379409.933 307014.6298 1269949.634 1078181.709 922676.8399 513005.7792 266506.4143 2512616.194 1163418.338 1055638.888 574687.8634 1166521.222 1077433.964 1164609.68 903021.1291 435644.8634 259353.7705 0 398274.8244 1126775.098 1330769.2 0 1467176.155 2756864.289 933438.229 1527907.059 358199.5894 856892.2003 359534.3976 2163694.688 0 0 806889.401 2088734.82 1814393.284 2751507.84 2611137.205 667066.5194 1037304.786 575220.6964 793083.2195 500202.5494 314115.0547 539848.1027 0 1813456.511 0 754451.0767 0 1419432.383 1263151.915 736511.6922 662196.7614 0 239453.8295 1594062.097 1834437.274 0 1225512.529 2431128.118 1170687.849 709795.8427 0 0 1351279.612 1504959.544 905103.6284 153094.3226 1610072.881 1799236.866 3071123.899 2023291.453 435004.182 2595116.793 2024185.531 1570774.311 1228605.083 1149427.801 1452322.784 979341.2224 1402989.706 1847492.277 367775.3219 290618.8947 660368.2164 465555.2026 C16550;C16555 Dechloroethylcyclophosphamide;3-Dechloroethylifosfamide;2-Dechloroethylifosfamide M+2ACN+H;M+2ACN+H Multiple InChIKey=DZKGMGPLDJOVCX-UHFFFAOYSA-N;InChIKey=ROGLJLJCDSTWBN-UHFFFAOYSA-N 281.0953 180.7 4;4 281.1379_24 5511656.622 4399723.019 1800215.749 284709.78 3398014.334 3831181.665 7415986.138 10981139.61 11790385.61 11927082.51 13576957.86 8443711.543 13140372.14 9386497.518 7389716.711 12795992.05 8595148.72 8867563.695 12443019.48 9179359.654 12137842.58 7033404.939 10950763.04 8144120.253 3532982.188 3418928.664 9257225.617 17785614.85 8776451.499 2463195.478 13999680.08 12745550.42 12050445.87 12146742.63 11864181.36 4080951.349 8854863.217 15064067.73 13060355.6 8974039.406 6137002.338 8513736.526 4852447.018 6967546.003 3326670.959 3592641.891 1486368.463 2178378.407 3665971.496 9671709.128 0 5722701.117 3315522.396 3073735.391 12284417.17 13424924.92 9445085.297 5432508.732 4403632.716 7811794.038 8036338.304 4630218.574 5398759.031 9092890.62 6423358.425 9851270.025 8829336.315 19338438.72 9189588.356 9179329.916 10635124.21 6907928.214 2754052.503 2408505.284 6529151.297 12873654.5 6050642.4 18264156.27 9773734.66 6470733.629 13435392.88 12099012.94 6326283.642 6658911.651 5193336.036 12978841.59 6604329.674 12659646.54 8632392.851 9104485.699 5397640.4 7600489.74 2908361.993 2172612.984 0 4526033.289 11032155.28 12763611.23 12876796.09 7234862.941 2187264.856 2281579.428 10202330.52 8215568.213 13160508.56 14983368.39 7023454.724 5240900.394 2872468.221 9939597.559 5771237.498 5665487.769 5544067.962 5252597.14 9170108.318 11664975.13 6960419.642 5106055.609 11248871.67 6809682.017 2038915.015 1954543.236 10799882.79 11483114.77 9708795.873 6690351.036 15817157.47 8195264.28 10254792.38 9424210.8 8196132.521 16200841.9 6158948.65 4387114.113 7573193.062 8277483.171 11000610.52 8814758.439 12646548.16 6242907.905 1766068.426 1248466.171 5237820.297 4947834.318 12686140.24 10976232.22 5242050.032 6299698.781 4523991.224 4281668.366 11608416 6704548.836 8689996.423 8279565.178 4592891.578 9586318.121 6739077.409 2840924.931 12549511.87 9487689.784 13312244.65 6692383.858 6050516.911 10256910.45 5021185.024 14715669.15 5970209.162 3157746.833 4088975.896 5432111.575 12251726.67 9529165.115 7260217.1 5258114.171 9530950.712 9263046.446 7056090.864 4706153.274 9546130.204 10812202.8 7865908.928 6565566.68 8883706.836 13942104.37 18779691.07 3909230.922 3853392.181 0 9580458.832 12028813.79 15434334.51 C09346;C09480;C09707;C15514 Autumnolide;Hymenoflorin;Phaseic acid;8-Hydroxyabscisate;8-Hydroxyabscisic acid M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA 281.1379 24 3;3;3;3 281.156_292.8 45178.39376 175180.1376 215843.286 143565.3789 1133730.78 1377369.839 0 0 223290.521 540687.6577 841446.6271 0 489184.6244 1034417.482 493450.3993 586323.6194 489151.7191 217751.6515 304796.6624 0 0 447423.8289 335589.2141 494353.0257 3262965.151 3462533.803 0 307471.2108 718674.9717 1386764.301 925951.6894 1469038.895 1145493.573 495151.5465 1021598.599 0 361710.348 0 0 599914.6425 236499.1618 379811.3826 1382390.166 940714.8218 4022161.31 4280472.728 86994.78784 68214.93956 0 55660.21371 0 246001.2431 379505.1867 289809.0636 2021645.858 0 218553.8348 457579.5485 1023957.118 559499.1449 393393.9635 513956.3745 4973828.057 944538.1494 700984.8834 0 461556.6787 755205.3723 0 658421.249 809155.9141 2543964.286 367721.7271 309867.7507 2902184.589 498708.1443 547077.2604 0 415725.3349 875669.2527 0 598958.9279 508188.6854 1199513.956 638562.8627 0 775115.0486 0 552578.2419 572515.4527 320492.8674 669720.6935 3047189.358 2717737.854 0 106377.3295 147995.0694 0 0 0 0 97473.69545 1065746.933 0 0 130541.8482 0 238579.9467 452171.0734 276935.9762 915856.4764 0 1755978.238 604820.6455 338356.6992 84520.15106 866801.0039 395705.1068 701285.27 707237.9518 0 0 413677.2009 869921.3414 2187599.773 0 463359.9409 498832.3453 5126290.697 1827957.69 2884998.09 376120.7425 537175.4521 463003.6416 1633097.819 374896.1557 375735.1105 507633.9865 967303.2779 1432079.732 2444984.546 2550996.846 0 0 0 0 0 0 0 0 1531196.403 0 48204.10818 260199.3796 1501441.493 1165454.016 297404.8924 328085.6131 0 1095766.775 5611338.51 1565107.725 0 1089444.69 0 1036832.632 226215.1245 0 0 785217.1378 1165302.18 497238.106 349145.1267 1590713.492 694505.9411 2508585.825 1656633.645 75898.98173 449708.1393 1283914.073 834619.3583 1676582.81 1220218.251 0 0 1723414.98 1801243.223 0 0 0 0 C04793;C09281;C10259;C11863;C14347;C14946;C15453;C15456;C17789;C17795 34-Dihydroxy-910-secoandrosta-135(10)-triene-917-dione;Ostruthin;Glepidotin C;Gibberellin A9;Bisphenol A bis(2-hydroxyethyl)ether;Bisphenol A ethoxylate;22-Bis4-(2-hydroxyethoxy)phenylpropane;1-Dehydro-15alpha-hydroxytestololactone;Doisynoestrol;cis-1-Ethyl-1234-tetrahydro-7-methoxy-2-methyl-2-phenanthrenecarboxylic acid;11beta13-Dihydroxy-3-oxo-1317-secoandrosta-14-dien-17-oic acid delta-lactone;Capillartemisin A;Capillartemisin B M+H-2H2O;M+H-H2O;M+H-H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 281.156 292.8 4;4;4;4;4;4;4;4;4;4 281.1591_33.6 2241072.003 3397964.789 4730143.577 2509047.227 0 0 0 961831.7276 3814306.525 1035812.3 3684375.896 1939468.785 0 0 1571804.245 0 0 0 2022773.519 0 3407384.728 1864072.721 0 5004871.003 0 0 5165148.753 1993176.948 0 0 1725774.462 1193027.938 0 2428804.33 0 0 1126846.518 1328922.018 0 3730203.146 1707144.414 1599126.905 2183283.909 919115.0964 0 0 0 0 0 0 0 0 0 0 0 0 968807.5793 2706083.847 0 3619264.412 1437891.071 1541248.262 8667045.066 0 2108206.205 1779447.536 1717029.693 2632570.51 1347363.363 2732376.567 1999249.895 1309166.441 0 0 1474976.043 1869817.381 1893393.025 0 2926973.766 2863835.557 0 0 1562133.332 4248416.656 2042867.909 0 1552966.371 0 1277288.045 2986936.485 915206.021 1944082.964 0 0 0 0 268045.3729 0 0 0 0 0 1453500.969 2774143.66 2112762.6 1503768.107 1755599.122 1519776.433 2362006.356 6315018.14 1860932.025 1300733.651 1143020.56 1419279.108 4320520.422 1018774.685 888011.7218 1997890.511 5952202.633 1363247.107 0 0 0 4837856.24 951748.5349 0 0 0 2996431.57 0 1251052.457 0 3933176.206 944630.9861 2773068.99 1180098.018 0 1802731.547 1549618.669 2019287.147 0 0 0 0 0 0 0 1649072.018 0 0 2096978.464 1344100.683 1412444.702 0 1257230.764 1114374.353 0 0 2010815.025 3496817.859 2675832.622 2068032.777 0 0 0 4950429.556 1634862.48 0 0 2028987.915 6675862.246 2625559.868 1184478.996 3874650.685 3429956.945 2381977.928 2306351.642 1381553.939 2934207.561 1207730.355 1047415.024 977591.2614 1979371.975 2887458.805 0 0 0 0 0 0 3809265.694 - - - - - 281.1591 33.6 4 281.1658_25.7 0 9636421.312 16478029.01 13027288.36 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12582706.45 15167154.18 7545211.415 6655397.067 18436522.81 15996352.57 0 525202.957 0 478605.4664 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 567792.6918 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1750583.489 0 0 13937598.07 15811401.1 5765267.405 7310327.963 16260470.34 14741126.82 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15860089.9 12389112.71 6849389.915 5106800.149 15840846.87 16469822.09 0 0 0 0 0 0 1460590.542 0 0 564069.2815 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 535932.7987 0 0 0 0 0 15735278.69 13639676.9 7518669.612 0 C14340;C14571;C18722;C20436 4-Phenethylphenol;4-(2-Phenylethyl)phenol;Dimepiperate;S-1-Methyl-1-phenylethyl piperidine 1-carbothioate;Diphenamid;Fumigaclavine A M+2ACN+H;M+NH4;M+ACN+H;M+H-H2O Multiple NA;NA;NA;NA 281.1658 25.7 4;4;4;4 281.1726_12.1 4165006.246 3248383.366 2950027.34 3034566.739 26521866.87 26159589.53 2907404.331 0 2888557.732 2886193.671 2969812.269 0 2891557.689 2871172.123 0 0 0 0 0 2904667.315 2874651.421 0 2838703.917 0 25402893.45 24678402.03 2878990.267 0 2864128.903 2916098.948 0 0 0 0 0 2909490.942 0 0 0 0 0 0 2889621.186 0 23249859.37 25970958.72 2928389.525 2855787.897 0 2122732.989 0 2125041.406 21199443.35 23012912.21 2134561.266 2179929.044 2148361.761 0 2114091.523 0 0 2152641.138 0 0 0 0 0 0 2122915.556 0 0 2130079.982 24923565.1 23022677.69 0 2132603.358 0 0 2131934.42 2132876.499 0 2135306.47 0 0 2815838.239 0 0 0 0 2121758.831 0 0 29303643.88 26380732.36 8059921.059 2119526.051 2100476.897 0 0 6734782.38 20596822.87 21186614.99 762827.6946 0 761198.5057 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20143397.35 19082559.44 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22954440.17 21814275.53 0 752083.7399 0 0 0 0 17035776.05 17641004.16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15725875.79 14309453.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19188888.52 21802649.82 8618104.034 0 0 0 C17748;C19417 1-(34-Dihydroxyphenyl)-5-hydroxy-3-decanone;34-Epoxy-6-methylcyclohexylmethyl-34-epoxy-6-methylcyclo-hexanecarboxylate M+H;M+H Multiple NA;NA 281.1726 12.1 3;3 281.177_107.8 0 486932.4222 1740567.135 882119.4568 0 0 0 0 0 609082.1279 555995.778 977033.3313 1109163.01 1313810.011 0 0 0 0 1222891.386 462075.8087 706200.3928 0 1282196.339 0 0 0 602420.0518 1326766.876 0 1642314.238 1839598.023 0 566904.6157 819104.0352 661963.0431 746433.0113 2230352.656 1242408.025 0 891839.6005 933626.0381 1585231.474 1819350.635 1495647.261 0 0 902267.7042 1014924.326 0 0 0 0 0 0 0 2064153.513 714929.2269 0 0 1483416.228 0 0 0 0 0 0 740755.183 0 1041490.047 0 0 895716.128 0 0 1002166.538 820721.1527 0 0 0 0 474117.6252 0 952413.4395 774743.8575 0 1345167.378 1822477.326 907574.54 0 1138597.427 989027.3684 1318914.337 0 0 0 0 0 0 0 0 0 0 834668.649 657724.3081 842524.6976 943526.3417 1180636.232 0 1336474.295 1027382.761 0 276608.545 2310180.025 993539.6186 805300.5942 1185997.887 692476.8192 1580027.895 1110081.344 1038509.788 0 0 1333197.952 1183266.427 2223015.408 679516.3007 0 0 2293582.702 1572594.844 1741742.99 0 1678198.491 787985.0303 2065458.195 473195.0192 760707.9874 902399.5302 1476591.543 1330283.076 0 0 0 0 0 0 0 0 0 0 732274.173 188413.4979 406805.2677 0 962880.5404 1208805.121 1179440.522 1629022.174 792383.9457 1086333.465 1520353.597 1589263.623 0 0 0 1235920.007 1089013.091 0 0 1537521.087 0 454991.7065 439422.5693 1762716.297 1129412.564 2373125.436 1919903.058 990426.6097 0 1100078.008 2172119.076 1212978.161 855936.695 1202075.026 920054.1997 0 0 0 0 0 126318.1954 C17748;C19417 1-(34-Dihydroxyphenyl)-5-hydroxy-3-decanone;34-Epoxy-6-methylcyclohexylmethyl-34-epoxy-6-methylcyclo-hexanecarboxylate M+H;M+H Multiple NA;NA 281.177 107.8 3;3 281.1959_22.2 0 0 0 0 0 0 7467334.548 11661323.71 7291017.678 4374322.068 31570481.68 16187243.29 15105740.09 10152348.8 6730157.129 7641462.488 12716350.38 7862683.673 12996269.87 6311387.435 17269407.45 6334227.066 0 41553481.68 0 0 23058820.02 22081391.31 20789141.35 9170897.921 9693887.342 13818321.23 0 8127773.896 12661224.85 27249179.41 13352533.93 7570038.904 6628772.49 19627385.95 21599345.96 18453451.13 9470364.875 4545939.917 0 0 0 0 0 0 0 0 0 0 12069601.55 5783476.524 0 17644978.7 0 7886914.397 16154299.1 12833723 19023364.79 10871207.16 9491018.767 19610292.82 26660407.57 8750952.998 20941499.71 17346983.5 17317495.47 22751900.96 0 0 16486882.7 28590326.96 22353280.91 14778748.52 25429631.76 15844302.63 6414880.577 15588818.67 8764473.612 5070040.835 6398479.566 0 4887892.383 15719556.54 6195160.555 4417709.602 4060013.51 25300727.52 49521603.63 0 0 0 0 0 0 0 0 0 14859828.73 16802944.02 17249958.4 20972708.28 19784833.4 21708429.08 24474746.73 8996743.194 9272357.278 4152761.105 11352924.47 20566239.1 26086571.61 11575988.67 6760078.572 30937018.4 15601893.14 13794325.7 0 22489298.88 9596564.744 25441165.99 9851327.615 0 14506713.94 16519872.25 19576056.19 9025078.068 20794362.43 15046451.75 17341918.27 19485066.4 14146267.41 7076499.86 0 18485166.84 21592989.58 24986739.29 0 0 0 0 0 2605092.809 10662370.12 2558394.987 2604108.834 2605268.887 10583512.08 10753726.91 8253568.545 6383890.103 12064438.91 5701987.965 4797398.654 5046448.361 16663556.4 8053248.189 15001829.08 10406146.98 59655665.61 7627272.295 20375757.71 12479312.8 22755361.69 8585440.026 9249307.472 9478890.394 8773509.317 8858547.313 18182890.16 20771092.12 20922474.97 15358569.6 18265171.72 14017405.86 12579329.88 13249776.27 10036648.85 11183664.85 16353175.81 13430475.36 7779430.947 11546499.76 2564405.197 5203279.31 2563093.428 3902918.261 2578631.245 - - - - - 281.1959 22.2 4 281.2371_276.1 738015.0388 1106613.911 884838.4354 952309.1295 899850.9222 725827.4527 1185025.65 1204232.865 903650.1819 1009730.404 988045.9238 829394.0014 830167.8642 971947.719 1054310.878 653462.7416 1144288.125 711812.8019 683507.0492 1004488.123 952250.8763 665679.3288 624968.4194 981539.9019 1055311.728 853230.3323 899941.8172 630008.8225 1011359.232 921430.6971 833844.0893 1153839.882 763680.4429 497847.5151 697060.6966 773407.7128 772702.3979 930917.9239 1083609.948 771032.6419 640475.8068 847156.187 866180.3566 608779.0685 869409.3884 548056.9504 578356.8688 1117245.109 798273.0151 941289.9348 1032501.252 886887.9984 917684.0042 749229.7435 367889.5369 813104.2537 554007.5962 926502.7798 657058.5226 1192883.253 1564666.69 793855.3866 1042021.548 1443209.88 374774.8699 886533.1476 750544.839 990473.0759 601485.6808 667657.6881 1086660.826 1204388.123 875907.053 1120231.895 1003332.242 636741.6943 1136852.275 1061917.055 615777.2036 662020.6392 731404.3702 1342266.924 735833.3583 791894.333 948923.1474 934941.139 602905.7658 858023.0492 606854.802 940814.4143 1080816.525 782199.1679 673437.5636 763692.0447 703551.1378 677333.0825 835521.2125 973579.0431 1174692.067 1056082.491 1074201.932 931516.0413 507214.3119 1060939.289 420808.9673 1079873.113 1205437.163 491366.2544 279501.8601 954134.774 998891.6836 787873.3083 1066264.221 716015.4537 1023802.955 771819.5201 820596.5241 1015675.816 1238399.104 948304.4434 1383766.87 841272.0721 948582.3739 737271.7057 672036.8272 702213.2522 606790.3036 813038.8319 318488.4115 551270.5726 436115.7201 748406.3951 886223.4555 692039.6746 553353.1108 911115.7066 885299.6081 1199354.521 1021261.987 909596.0166 849720.6171 616158.8143 796961.5593 918119.4786 1142409.037 1104057.287 907656.6451 1093148.645 1296574.356 777695.7145 826526.4921 1129266.116 810294.4832 872349.1016 950960.0324 897353.9064 1060794.23 889196.7412 783405.0658 1178623.798 585924.5198 699405.054 0 0 1019509.969 985462.8671 821786.2549 991187.4016 555458.0394 1059240.326 583191.5468 996783.8281 1035096.218 714135.114 872127.9965 613481.0482 583492.8381 1049566.741 1243706.987 933809.6781 662763.7628 848672.3509 623683.6728 534276.3127 457710.6042 945050.4528 861680.0686 1120975.149 1134078.236 1149430.332 1104300.693 - - - - - 281.2371 276.1 4 281.2474_199.2 2735279.775 2341450.026 3140722.702 3315294.906 3813091.308 2933608.422 4287198.113 2383763.565 2239216.385 3126339.141 2679786.537 2724723.334 1545473.134 2204289.074 2142417.304 2511936.782 2034934.961 2512736.129 2022098.241 3053947.476 2674436.941 3533536.009 3318059.978 2864125.831 3148016.783 2942811.689 3484435.048 1675636.441 2639330.957 1028118.188 2173797.687 2740847.403 2729019.785 1747861.614 2687910.108 0 4762079.744 1736185.338 2885475.331 1902083.424 2971789.815 1014031.063 1839704.994 0 1250730.554 2058370.447 4124273.76 4928860.266 5744827.706 3210599.719 6113839.522 4925990.798 4534261.602 3470205.12 0 0 2258663.648 2284644.908 2706680.144 3006461.525 4007379.285 4388858.074 1113188.578 2467599.129 1404644.412 3786713.717 2796666.764 3181560.453 2190182.613 2374271.33 3323422.659 2957061.381 2972489.392 1956672.432 2390666.876 0 2123018.201 2901165.359 1752245.659 1316994.2 2689270.368 1560602.391 2552709.486 2038747.605 1874639.449 2317403.269 3231838.045 1379268.837 3896554.175 0 3079412.53 2083413.674 1861075.34 1468475.002 2926478.173 3290651.537 3070811.617 3540344.915 3717604.378 4318846.295 3177217.067 2405288.825 1181833.875 2212244.868 3314203.846 3258116.18 3752632.216 4318635.627 3744589.545 0 2746125.897 2111756.012 2386026.379 1686929.416 2125196.158 3692671.527 1928116.263 1806171.221 1471291.262 2407517.095 2940222.276 2484597.367 3921413.896 3961077.534 2996015.521 1413815.06 3504297.716 3337738.06 2015148.26 2242771.168 1032827.995 2099148.069 2650300.391 3664622 2371253.9 2492391.902 2587213.107 3212926.316 1713606.203 1094867.999 1102488.049 2142785.013 2766196.118 3366345.573 3758910.75 2406509.223 4512396.827 4473918.917 4401347.091 3477217.786 2899731.29 3632627.943 2907569.884 6226947.626 2514367.706 2833628.654 2727327.942 1402104.097 1571061.258 2005763.618 2907351.525 1751178.842 1644798.394 2442813.789 2003855.816 1649071.929 3472296.124 3917186.718 3664616.546 1380766.779 1310189.075 1739628.52 2884830.244 2581909.605 2240932.594 1776425.033 2596146.432 3065470.864 2507881.325 1878978.905 2325482.498 2209794.199 1524562.606 1890907.057 943254.2883 1334404.555 1638350.052 3178925.103 4293378.149 3803088.01 2912330.611 C01595 Linoleate;Linoleic acid;(9Z12Z)-Octadecadienoic acid;9-cis12-cis-Octadecadienoate;9-cis12-cis-Octadecadienoic acid M+H Unique InChIKey=OYHQOLUKZRVURQ-HZJYTTRNSA-N 281.2474 199.2 1 281.2475_146.4 2535961.026 1729034.458 2482061.093 4184038.576 3361797.601 2854731.714 3558120.281 0 2319856.822 2504849.179 2558370.612 2286482.199 2340335.15 1584733.895 1969701.497 1889299.248 1440897.281 1979006.891 2155985.567 2437388.74 2407612.946 2849645.901 2351326.028 2207574.862 2487241.458 2288458.384 2167978.045 1349901.447 1491086.802 1573476.247 1555521.593 1717846.255 1938858.328 1562022.155 1825748.602 1493941.552 1621828.914 1957605.365 2232336.93 2152838.647 2073849.385 2113683.462 993346.5703 1148043.981 1129100.793 1738323.115 1000273.495 2822746.88 4085480.972 3391768.681 4996057.322 5547068.615 3096813.643 3795917.42 1378930.365 2743215.139 1944231.818 2392918.963 2580132.606 2856262.222 2570517.783 2196707.84 1377907.298 1637693.617 1226107.261 1685958.587 1945063.529 1990978.447 1815721.925 1696753.313 1792949.318 1408872.441 1822581.722 1987826.202 974233.823 1664588.256 1290865.111 1485296.249 1489796.241 1141505.926 1259984.266 1400280.434 611747.3989 1577822.222 1583753.506 1570011.398 1000779.769 1017848.218 1739250.59 1670806.949 1382717.211 1255170.351 1560173.202 1161692.351 1517539.85 1505526.699 1993245.452 3021545.592 3257898.075 4610725.126 3475762.325 4512112.823 2477271.324 2578855.103 1585296.077 1939303.194 2680144.203 1459073.579 2220901.802 1787341.839 1838244.549 1226462.264 955852.9291 1150819.838 1345317.275 749787.4386 1627567.704 1991887.339 1462532.157 1373821.584 1599118.302 2061638.444 1878278.375 1404296.466 1333477.714 1166857.951 1878345.874 1556138.437 1437146.413 1609119.266 1399871.238 1160539.723 1893610.265 1505216.335 1507414.592 1707612.69 1721002.214 1558846.969 1748711.644 1791202.391 1581869.737 1774414.231 1633793.246 1636581.366 2454566.91 2001558.888 2416372.607 4708443.272 2766345.166 2693941.19 2282644.383 2047386.345 2121399.309 1722726.647 1051066.521 1737123.358 1494305.851 1535759.29 1060514.781 1555258.463 1109588.911 1451793.943 1589904.793 1809081.083 1938002.911 1469134.087 1706036.506 1865128.77 1220237.916 1449291.498 1160513.09 1388433.11 1158346.409 2118554.404 1317202.872 1126648.774 1486490.494 1466168.652 1442021.398 1546875.847 1536147.667 1345294.155 1492019.118 480720.0181 1255854.709 1268469.289 1254364.817 2143932.792 5040287.934 3186823.345 5587206.061 - - - - - 281.2475 146.4 4 281.2475_24.7 30051031.81 32188339.49 19728634.57 20347309 1479303.747 1644353.306 1831292.33 2031205.086 1734302.536 1777484.61 1447463.45 1670340.36 1397038.663 1817002.66 1750449.427 1627151.892 2104192.679 1492051.965 3741770.609 2813273.758 1882750.245 1633189.823 2845901.749 2315656.986 1725651.661 1753619.881 2094567.453 1062773.59 1530701.164 1738969.685 1854671.359 1748667.952 2579885.802 4147366.239 1902538.535 2688629.297 1936286.465 1307031.886 1774534.996 1571337.923 1433382.077 1289745.629 1260751.659 1309152.982 1419689.264 1481167.606 16907214 17533463.39 30538902.61 27037090.06 26831062.35 23508796.77 2061193.408 2741966.731 1937200.41 2001465.185 2012541.726 2452074.063 1476041.78 1427782.777 2044408.067 1364518.996 3743319.094 2414457.434 1804341.259 1627232.869 2277312.099 3208933.055 1491541.508 2211583.219 2054162.813 1854313.77 2583801.005 1903647.093 2711036.742 2552336.992 1959927.073 7162883.221 1137745.87 152571.7388 2297049.77 2349745.95 0 1135673.933 1637599.307 1298571.103 2511432.28 1803309.873 1963670.066 2226993.702 1857405.515 2404194.231 2777189.657 2062819.119 21509534.97 23528497.29 30748197.17 31398597.4 26339203.55 25908878.09 2222497.421 2382811.427 2607392.106 3816019.991 2712205.407 2448255.086 4099931.888 2302674.377 1364965.433 2495014.698 547177.2746 1404683.868 820041.2714 1998022.468 1274613.857 1214097.105 1224846.223 2265857.201 1056937.791 3719544.054 2112556.905 2309511.357 651297.1337 2479065.546 2451237.713 1117679.99 2013882.996 2621563.861 4053326.201 2059883.347 2200976.121 4172397.548 552833.1234 2609069.219 2029498.902 2126388.417 2013896.471 4329212.213 4650737.344 1794218.08 2425561.206 1588267.029 20433086.69 15594049.64 30031183.36 18346147.17 14519472.63 15501867.45 1929411.387 1747975.328 1706118.748 1888509.611 6400663.443 1819578.87 2301068.063 2004897.03 2027117.673 1409382.366 3562644.982 1756675.947 1614239.47 1982847.534 2848437.901 4434954.874 2849806.781 2348671.566 5067175.985 1684081.413 1951783.6 1628466.626 1121643.515 1554409.482 1849336.213 869386.9796 1643494.94 2457984.709 2138419.622 3085067.256 2744773.798 2263095.958 1555959.89 2432802.361 2370131.094 2034336.698 2001652.651 1683659.033 1745278.502 13519895.46 15122110.8 21971112.88 47640303.37 C01595;C01595;C01595;C01595;C01595 18-Hydroxyoleate;Ricinoleic acid;(9Z)-(12R)-Hydroxyoctadecenoic acid;12-Hydroxy-9-octadecenoic acid;12-Hydroxy-cis-9-octadecenoic acid;cis-910-Epoxystearic acid;2-Oxooctadecanoic acid;2-Oxostearate;(6R7S)-67-Epoxyoctadecanoic acid;6R7S-Epoxy-octadecanoic acid;6R7S-Epoxy-octadecanoate M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O Multiple InChIKey=OYHQOLUKZRVURQ-HZJYTTRNSA-N;InChIKey=OYHQOLUKZRVURQ-HZJYTTRNSA-N;InChIKey=OYHQOLUKZRVURQ-HZJYTTRNSA-N;InChIKey=OYHQOLUKZRVURQ-HZJYTTRNSA-N;InChIKey=OYHQOLUKZRVURQ-HZJYTTRNSA-N 281.2475 24.7 1;1;1;1;1 281.4897_292.8 0 0 0 0 433421.7732 458138.8159 0 0 0 208892.8696 334548.3262 0 232573.2834 312223.62 207304.6364 218424.2782 201562.7272 0 674992.2435 0 0 0 0 178113.8339 1111434.131 1178722.052 0 0 255334.65 392083.7447 372000.8805 470592.1816 397937.9596 236023.8558 350514.07 0 0 0 0 200233.5257 0 0 451651.7197 378820.8738 1469295.223 1426195.73 0 0 0 0 0 0 0 0 626664.8216 638399.7187 0 0 270054.6818 522416.1093 0 557252.0835 1140485.579 1237470.019 250607.9052 0 0 144892.2134 0 0 276655.5262 575612.8069 0 0 604880.2695 325639.4943 1052528.605 0 0 266051.5745 0 252282.2529 0 341596.7004 570027.9538 0 298801.8457 266014.3835 724220.2755 347886.4925 0 182623.6408 725410.0128 643080.3414 0 0 0 0 0 0 0 0 479828.3167 0 0 0 0 0 282640.4931 0 398998.1605 0 841130.8916 269470.624 0 0 366547.7943 185538.8927 341408.5065 287938.1726 0 0 128714.3667 311392.0477 748860.7209 277202.9906 300227.5208 258453.457 2198774.062 743690.3894 1109398.168 160015.4816 382793.2492 294972.9837 663354.0319 149368.1437 112919.3082 133026.788 392253.3912 631766.5138 997684.8063 970848.6705 0 0 0 0 0 0 0 0 539244.2724 0 0 0 469371.5618 481421.8999 0 0 0 407413.561 2573809.105 656084.9695 0 468208.866 0 359707.2178 114812.9718 0 0 309833.1312 496337.407 163833.5834 88067.13071 614266.6125 530102.5925 869886.6954 585344.7139 0 230649.9005 519049.3076 288867.5127 629944.779 477056.0347 0 0 728076.8178 667342.2697 0 0 0 0 - - - - - 281.4897 292.8 4 281.5727_138.9 0 0 0 0 8028175.677 8107902.455 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9075518.278 9003978.529 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9459707.017 9793109.834 0 0 0 0 0 0 5344310.409 5291467.086 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5078158.76 4947659.21 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9400137.813 9433431.763 0 0 0 0 0 0 5312246.809 5249394.636 0 0 0 0 0 0 0 3747369.737 0 0 0 0 0 0 0 0 0 0 4882052.58 4809022.844 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8834025.253 8434818.002 0 0 0 0 0 0 4602611.984 4359248.591 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4330184.582 4494033.374 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8660053.747 8623185.382 0 0 0 0 - - - - - 281.5727 138.9 4 281.6101_105.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2052669.389 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 563846.2615 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195399.3948 0 0 0 0 0 45538.10841 0 0 0 0 0 0 1446886.625 0 1198129.067 0 0 757759.8171 0 189206.3742 0 940897.3699 0 0 0 1508391.64 1045297.915 1602519.925 1647829.682 556728.1466 0 0 0 0 0 0 0 607810.2977 0 0 0 581384.7002 551841.6792 398557.1019 467525.6786 0 0 1349840.738 1074585.45 685468.8794 691263.064 0 754563.521 3836565.502 0 0 1028421.636 1592659.163 670510.674 4494064.699 579366.8122 1445103.759 1263794.877 1053510.266 0 1441888.254 1077350.966 732119.4291 573956.4757 366986.8654 266516.4552 848282.9528 876502.574 672014.4089 0 0 0 0 - - - - - 281.6101 105.6 4 281.9217_96.2 0 1083099.168 575836.8136 595606.5864 0 0 0 0 851565.1583 939266.3982 1027194.869 416414.5157 641092.9243 812364.3931 726177.796 754818.2942 831366.4011 388987.1778 1222441.259 801911.7738 916440.7147 0 114793.789 567331.4939 1214721.607 936855.4559 542042.9951 776373.5507 414091.1376 560778.2938 744278.455 0 804047.9734 437115.1317 872780.1423 538936.1296 363320.42 327767.6281 513220.7123 549144.3036 553742.8593 691828.0653 817702.482 872132.3049 857615.2371 1007016.54 841566.5417 0 0 0 0 548981.2226 0 606602.6707 733059.1002 663952.7177 535860.5861 0 1028467.279 468778.4553 237310.2411 0 843363.4141 404911.0306 776359.035 0 457492.1732 590744.4687 403716.6158 0 441234.3738 545318.5589 224576.2782 428128.5372 410462.8709 845666.7795 611258.804 279324.8772 383002.1691 795237.0428 795068.8242 0 1186094.601 685763.1911 1159653.216 482214.4757 819170.7814 543095.4464 430798.3566 676445.9216 474585.646 794528.7319 1141222.958 813449.2634 691755.6933 679158.6816 0 0 896589.8119 835939.3228 424125.3968 488853.5318 847300.2774 442528.7407 500912.073 745850.4053 725536.7885 638913.3307 917618.9945 391165.3241 615860.6073 408572.6294 694223.5958 908423.1657 674910.9619 203577.8778 748627.7173 576409.6522 703017.5931 809764.9888 437379.5441 357929.7227 426624.9326 657553.5485 702255.7313 1001180.172 743680.3354 808450.0469 593918.0895 378794.8466 737300.923 599847.5765 644734.0444 536561.3604 775817.4175 462235.565 547457.5568 291508.8612 598623.6534 594459.7081 521939.9072 499773.9999 650708.0295 873138.8528 0 0 573191.8632 0 0 0 836559.1077 0 474499.4533 455896.7394 632250.4173 703420.2944 957173.8237 613331.9909 345935.7447 423162.4364 714398.9522 699765.0744 685946.2628 877839.0284 208706.9255 906185.6418 601877.4586 355950.075 295968.0727 910388.4321 559229.4508 354426.4377 450677.2126 440037.7465 496786.7365 627070.3021 713728.9543 543237.9677 482925.1591 950297.7501 682228.5711 787358.2856 810344.0772 401897.7596 753926.3127 797162.141 809835.08 1003604.091 987957.6697 0 0 - - - - - 281.9217 96.2 4 281.922_263.4 0 0 0 0 0 0 0 440092.618 751082.4956 336226.4047 760890.8082 552248.1533 677620.1796 771761.6931 535307.5964 927041.7701 726597.9207 394700.0996 1070368.139 705905.2225 1065037.788 770143.2877 498195.0416 421155.4807 1036480.888 752674.3596 471900.289 803443.408 850842.7858 402093.9214 537605.4896 142929.9881 840375.39 913250.4222 1379354.839 421045.0198 687340.4304 302350.814 759640.4524 495448.7079 716190.051 938350.5097 1170985.421 782485.9105 1234999.036 952472.6265 0 0 0 0 0 0 0 543666.9712 672398.9721 627553.1882 506312.1866 0 893844.1576 464496.5155 616156.234 0 1186083.11 271398.8037 700341.3495 0 634872.1471 816961.9747 680739.1676 0 403104.1498 599658.8893 250526.3031 327678.2283 514901.0781 984253.6224 693550.4833 571576.717 469644.5984 572443.6771 483689.3532 0 1420526.133 1014479.832 1284185.157 508894.5308 872998.1098 525973.8394 657153.989 513373.3745 736020.7191 818295.819 1264507.285 1272750.164 316779.2452 360508.4076 0 0 500760.9404 453128.0443 205495.9493 379111.7183 907660.7888 536682.6916 448106.9569 930513.0622 368018.9393 447901.1984 1133483.58 535370.3454 847271.415 421523.4032 671368.6737 852548.0646 665850.2761 376841.1049 706761.3058 1119443.657 1171505.994 927837.839 394249.5045 495878.5399 780228.7004 552559.536 938175.5645 1360040.34 422848.1095 1001114.38 633369.5257 551586.7276 814476.574 890282.1986 877195.0897 471276.9562 438890.3603 438306.5299 618732.3214 727246.9938 1122123.606 443359.9716 1127505.316 696787.4747 557112.3958 286168.888 0 0 0 0 0 0 1149897.834 0 385616.975 272604.1945 649119.6015 446868.8173 620204.4054 569346.4208 779283.7012 533187.5113 996344.7809 927895.0923 541580.0021 593168.5636 633486.2453 1004638.043 713795.5921 250566.0743 345407.6657 1048809.315 871977.0308 829775.9477 506389.6991 681930.5082 1470572.224 759045.4922 1212372.8 906647.8058 312731.3626 1186530.704 529990.6004 952711.6231 437657.9125 427413.6477 802396.8517 638595.6369 859132.4278 318537.3054 485900.27 0 0 - - - - - 281.922 263.4 4 281.9364_14.6 0 0 0 83702.88811 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196443.4591 0 0 0 0 0 0 306425.218 0 0 262401.4462 373560.8134 313427.4504 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 65894.73923 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283025.0111 0 0 0 0 0 119178.6429 364378.8417 332560.4801 248351.2459 90727.88197 267054.6672 74485.11721 77617.55271 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 117138.5232 167367.4279 0 0 0 0 318310.4919 0 0 0 0 0 0 0 207284.5758 0 0 0 249668.9662 0 375305.3154 210286.3032 0 0 0 149030.3691 145147.999 0 0 131955.1373 0 158948.2387 130968.7861 141753.9131 158717.5371 0 0 0 0 180715.848 0 0 0 696435.4529 100848.4538 0 0 147386.3654 143536.4058 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C06989 delta-3456-Tetrachlorocyclohexene;3456-Tetrachlorocyclohexene M+ACN+Na Unique NA 281.9364 14.6 4 281.9439_67.8 5486163.843 9223148.506 4600671.531 5016525.89 1677477.766 1833447.505 439866.2801 238441.0101 381085.9517 608498.9432 592152.3058 700167.3803 4105247.84 463056.1057 716398.8537 895554.5881 426236.8473 0 235221.2721 550734.9173 293477.8727 433647.6838 1583267.296 349459.2838 1696341.412 1541443.897 1052521.989 891203.639 707738.0674 376681.8894 728233.4147 520390.1182 558724.6376 925760.9861 717858.9586 521387.0139 1222916.583 996011.4877 784097.3637 934268.8164 829813.8648 857062.7716 416998.7092 217277.9163 1333027.335 1457845.106 3596277.196 4958245.797 9323990.477 8078249.159 7770217.268 3282939.052 1150661.692 1209710.463 604509.7891 473661.2599 393873.7132 249769.6518 664280.8245 1906682.448 1106958.65 877453.7766 967746.8382 2055793.239 967941.6623 838333.2634 255782.5564 1126126.344 1267530.343 876370.5879 719155.4472 651068.5865 1170089.568 1152911.328 806317.1694 519289.6473 215913.5524 593307.4033 354273.6331 750647.0149 1325521.736 653743.255 669421.1835 1046267.612 1256509.46 3920492.183 1207348.845 299196.2767 196370.78 1132503.087 313094.1456 276271.5578 1584425.899 1602145.318 4909004.699 5113925.101 9094409.629 7743153.08 6556461.933 7943154.649 1056296.858 971071.0514 823931.9683 471042.2999 3059135.921 440314.6735 909042.8982 399940.7514 430141.4279 704405.8745 1440366.618 472405.2546 533199.4113 397158.8859 804290.3003 0 745447.9334 577976.4407 615424.3457 1170075.789 983184.2286 976951.6195 461195.1555 1374291.104 922724.6962 854663.6709 752582.8794 434248.4501 1118527.713 2828468.61 500952.4498 962421.5878 1563663.257 695884.6279 1479190.818 540814.9859 568471.7025 699466.553 806014.5604 478323.6208 1445181.428 1423995.226 4213130.976 5235984.064 7842316.006 8047151.602 4819514.494 4969092.203 867449.8427 919982.4622 502574.3804 347341.2448 958601.8584 477568.4848 728324.9571 560461.6018 1183288.714 1290597.464 1111958.79 624705.0715 948902.7489 1018834.703 0 0 1331080.576 798831.7463 886129.4257 920323.6904 902491.6685 498941.7139 332558.9732 890250.0596 405584.0194 420643.2405 716658.9184 0 244793.1611 402901.5761 1167460.352 485392.8593 717263.8731 643294.8478 571054.7367 347654.5577 1034584.461 1309247.112 1396537.628 3211161.469 6252856.002 7303473.864 6814054.87 - - - - - 281.9439 67.8 4 281.9476_119.2 0 0 0 0 0 0 679696.6454 1606273.64 1538754.734 2134122.429 1142061.234 1915620.502 1756652.786 1811522.915 1587385.806 2060284.282 1408634.037 1193715.582 1658813.131 1485876.1 660426.2997 1137032.268 0 1194099.342 0 1476074.943 1448397.923 1509775.272 2146985.238 2397039.844 1451819.779 1336174.305 1593492.263 1162400.49 1637266.748 2030296.749 1541455.091 1289994.927 1213317.895 795003.7558 1930214.129 2088051.938 2986955.033 1773511.375 1397165.086 2029167.934 0 0 1722972.737 0 325414.8115 0 1057779.36 789005.4939 2130072.102 1203995.863 1508593.591 2239263.918 1483928.997 1054218.973 1053197.635 1307526.64 1727077.29 0 2344045.952 477299.3028 1811715.699 1340648.244 1637733.659 1534831.092 1505390.196 2688685.126 891946.9759 684117.0371 1691044.158 1904266.697 1347978.289 1277457.533 1525650.965 1860813.776 1444745.283 1249608.207 1549804.89 2980237.764 1539608.984 2071847.705 1185684.451 1646655.275 1707413.757 3021739.343 1506103.385 978469.6183 1754847.196 1152310.689 295468.6065 0 456780.0222 506106.6414 0 0 662685.5558 705062.6864 2464871.646 770094.5489 1767261.244 1251767.397 1373690.722 1561219.3 1351610.007 1471414.631 2229890.504 889563.2092 2005660.522 2171643.612 1001396.979 1171169.205 1374721.137 2035625.442 1609388.211 2009709.294 714007.6487 641319.6241 1565854.289 948231.151 2211894.535 1841487.07 1792141.972 1278267.572 2941859.142 2525031.092 2587820.38 1782994.931 2342330.823 1093737.019 1984194.176 1881717.347 1446248.615 1274317.962 1751290.756 1280578.341 1305105.9 1491746.394 0 0 329411.1807 442453.7702 0 0 445137.4798 452455.7656 1853716.926 782022.3627 708305.9034 983566.233 1360708.067 2177184.57 1773184.702 2351706.826 1116015.788 1288556.751 1626703.17 2477864.729 1555174.77 2426223.523 2061413.404 1970534.356 1499936.091 496582.3888 401169.8573 2468742.473 2433135.147 2217728.443 1088431.128 1505422.27 2538404.741 2072885.665 1739906.769 1796579.072 1587108.722 1138516.679 1415742.598 1823227.068 1875140.8 1153240.93 1506653.053 1472287.961 1475293.926 0 0 310878.0646 0 - - - - - 281.9476 119.2 4 281.9826_191.6 0 0 0 0 2035314.703 2373845.264 0 0 261098.2499 853736.4701 1141466.688 273067.8742 278671.5181 1090169.904 0 760495.4065 0 0 0 0 708912.9058 1551075.492 695242.3098 184996.0258 1946169.185 1866220.388 0 0 456384.1657 0 243629.8798 379769.0421 255033.6341 0 545215.3371 475725.4012 438913.1297 326636.1362 0 531939.297 323414.7799 570928.9282 491681.6162 624308.0258 1625314.935 1532678.571 0 0 0 0 1142126.814 1060303.7 0 0 0 0 0 0 0 0 0 0 848764.2675 0 0 0 0 0 0 0 0 0 0 0 0 394161.1329 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1548505.731 935165.6773 366719.7851 0 0 0 0 0 0 0 0 0 0 0 0 0 368286.6855 0 0 0 0 0 0 0 0 0 0 0 0 0 479614.9414 0 0 0 0 0 0 0 640613.1159 0 0 0 533778.2782 244782.4778 0 0 1219019.818 414203.836 1077533.158 817393.2147 0 0 0 0 0 0 0 0 0 0 0 0 664351.0941 476511.944 0 0 614785.7912 0 1039021.695 0 583147.3654 0 0 301544.9465 166514.3652 0 0 0 552998.9648 0 0 0 0 1603227.881 1511592.212 0 0 1687606.073 1552748.028 0 489336.8166 720320.0124 389727.06 713250.2431 688637.8349 0 0 0 0 C18756 Phosmet M+H-2H2O Unique NA 281.9826 191.6 4 281.9933_71.2 3393862.546 6042483.336 5411295.468 4864777.238 1679383.125 1610579.814 0 0 0 0 11430.67284 201297.0633 0 0 0 0 176664.8795 0 264560.8543 0 0 0 956911.732 32622.20564 1572576.588 1802637.889 0 99912.07753 0 0 0 0 219917.5586 143979.3573 0 0 0 419345.2844 0 0 0 0 462484.1135 0 1837021.452 1703506.956 5530506.059 5767652.827 7480360.66 6559798.773 4495191.814 4557548.793 241998.8128 212482.9995 0 0 0 0 0 0 0 0 724919.6972 0 0 0 0 0 0 0 0 0 163273.0029 125830.0832 1772447.676 0 0 0 0 1920278.255 0 0 0 0 0 0 455844.7963 0 0 0 0 0 950540.6239 1007749.351 4336591.723 4310657.95 7432508.322 6153021.639 4731032.393 4427780.832 294398.148 280997.3467 0 0 0 204308.5069 0 0 0 0 0 0 0 234786.7175 0 0 0 0 0 0 242187.1657 282431.1789 0 0 591626.1145 399010.9156 0 0 540860.5849 0 0 0 0 0 0 0 0 0 0 0 1103956.266 1052570.346 4529010.881 4399101.191 7392384.528 5572328.782 6072485.256 5811814.654 339771.2929 313046.9812 501756.1965 0 621806.8179 0 0 0 0 0 0 0 0 0 0 0 0 333196.151 2260392.544 432090.3218 384060.7391 0 0 473189.788 0 0 680580.5228 0 0 0 499167.3706 0 400706.6797 0 0 0 0 1142409.948 1819674.445 4711060.762 4573321.684 6270664.271 5758256.926 C11018 Azinphos-methyl;Azinphos methyl M+H-2H2O Unique NA 281.9933 71.2 4 282.0011_192.6 0 0 0 0 615309.0163 528140.9274 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186522.6883 0 526168.0215 613549.488 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 586435.2641 765622.4347 0 0 0 0 107969.4118 109984.9222 190143.424 340459.3172 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247710.3098 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355376.0911 355358.8055 197287.4037 0 0 0 93650.73129 0 173080.2332 95680.56392 0 0 0 102285.913 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 97372.36124 0 0 0 0 310331.1395 0 0 0 332948.4807 0 0 0 0 0 0 0 0 397498.4087 344755.1746 437379.6305 127267.4177 0 0 2013.218123 0 0 5859.470843 58808.77023 260993.5663 0 0 0 0 470839.6789 0 0 0 0 0 747494.5218 0 0 0 403724.8524 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366455.0757 434072.9337 0 0 0 0 C19091 Haloxydine M+2ACN+H Unique NA 282.0011 192.6 4 282.002_60.8 0 0 0 631896.0256 684554.8277 986776.2135 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1272296.852 0 978635.8406 327983.4845 0 0 0 0 0 0 0 331322.9213 0 0 0 0 0 0 0 0 0 0 1764176.477 1112757.222 0 0 0 214800.9161 1367134.436 1787829.723 143184.8165 2148564.415 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1072592.111 83452.1595 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1302841.156 0 0 0 1625330.682 0 2237939.285 1928807.617 0 806704.8978 886659.514 1060168.356 944889.421 868628.2458 0 0 0 1057975.391 0 0 0 0 0 0 0 0 0 0 0 0 0 0 788656.6495 693339.6793 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1633976.328 0 1104000.417 856701.0995 0 803979.0206 0 4349173.704 646286.2719 618884.4415 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157765.197 0 1433959.236 604200.6876 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1576847.094 0 0 0 0 0 C04752;C16199;C19091 4-Amino-5-hydroxymethyl-2-methylpyrimidine diphosphate;4-Amino-5-diphosphooxymethyl-2-methylpyrimidine;5-Sulfosalicylate;Sulfosalicylic acid;Haloxydine M+H-H2O;M+ACN+Na;M+2ACN+H Multiple NA;InChIKey=YCPXWRQRBFJBPZ-UHFFFAOYSA-N;NA 282.002 60.8 4;4;4 282.0121_47.5 1624266.184 2277669.593 1655968.479 1820802.976 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3909984.56 3162235.794 5614819.858 5067476.369 4236595.705 3907815.752 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1731384.553 0 0 0 0 0 0 0 0 0 0 0 760362.7878 1135997.16 0 0 2766900.256 0 0 774912.5415 808820.0541 0 0 1145476.731 0 5460136.909 5509854.586 6499300.617 6291617.918 5417582.161 5125027.532 760078.1066 0 0 0 2873877.997 1236290.832 0 0 0 0 0 1073743.051 0 0 0 0 0 0 0 731752.1043 1064367.796 768896.988 0 1686266.453 1938041.689 0 1172376.844 0 0 1320567.523 949693.0545 1419823.618 3243835.209 1314131.022 1423670.959 1312950.056 1154322.251 1321160.869 0 1119813.969 885287.8023 0 6244078.277 5766482.551 7569364.686 5178668.186 4157558.03 4146304.79 0 639405.4678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1609751.521 0 0 0 0 0 0 0 0 731776.8293 0 387785.493 5070992.075 4792949.894 5937213.019 3828229.255 C19516 Pyrido34-cpsoralen M+2Na-H Unique NA 282.0121 47.5 4 282.0402_109.8 0 0 0 0 0 908931.4517 0 0 1497461.487 1095414.68 2737069.598 2713852.398 1367608.497 1335871.284 0 1579074.343 1154087.177 0 818967.6876 912522.3152 1412299.428 2983965.656 835635.9063 414959.2551 2426820.511 2026503.286 277546.2342 3698249.604 2690695.674 0 0 591062.7554 1531023.697 0 450834.9652 2601761.326 1797332.637 1007978.766 0 1155376.636 0 2847938.629 5247478.759 2782611.656 3109093.542 3013505.615 0 0 0 0 0 0 0 0 0 0 0 0 0 1513310.627 0 0 0 1545834.995 0 0 621635.4359 1500948.755 2274738.57 1378784.176 0 128118.4672 0 582075.2344 1163986.772 2954306.72 0 0 1336580.755 1097176.789 0 1105919.186 3522326.809 4510190.456 0 6172131.62 0 1679977.571 1459544.603 3661020.937 841638.4627 2145815.086 2508484.075 2770967.721 0 0 0 0 124903.9272 88855.16943 738876.1618 94517.75768 3332362.757 554253.7161 2149423.41 503769.0953 938605.2887 1092658.628 2020816.342 3411059.182 0 1477150.78 3307579.475 2636065.909 1247688.038 1505485.667 795596.8888 2018340.869 2784259.451 1872969.949 225571.293 146857.6791 2240371.971 3494405.906 2303603.209 3154463.224 1334784.192 1998682.263 5587303.401 3581177.47 3198913.706 2167455.846 3733112.001 1304475.065 6228759.531 1622997.61 2859634.168 1618624.171 3519081.912 1352190.623 1081674.156 1843241.86 191903.9316 243887.9558 0 0 100044.7121 188547.058 184440.4538 169435.2199 2497267.417 0 564321.2073 526044.5146 2265041.422 2170561.899 0 1760045.399 2532242.75 2408988.845 2038150.619 3542532.898 2219767.742 1295613.144 1375680.086 2571944.046 1191308.081 220411.9176 0 1641204.883 3504519.183 2556375.89 0 3799446.14 3455547.506 4713005.342 2015996.189 0 2824115.671 2080226.342 4990036.419 2527960.389 1289445.87 0 2400606.457 1980206.008 1863605.075 3713551.335 263104.499 0 1959799.016 C04336;C14569;C20567 N-Glycolyl-D-mannosamine 6-phosphate;44-Biphenyldithiol;44-Dimercaptobiphenyl;44-Thiobiphenyl;78-Dihydroneopterin 23-cyclic phosphate M+H-2H2O;M+ACN+Na;M+H-2H2O Multiple NA;NA;NA 282.0402 109.8 4;4;4 282.0743_135 0 0 0 0 1869847.085 1726503.381 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1538128.13 1297410.755 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1913826.547 1903704.38 0 0 0 0 0 0 916331.7238 1013269.69 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 866305.5909 840428.1942 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2091175.107 1853978.059 0 0 0 0 0 0 732575.7974 834490.2534 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 711988.1069 626138.655 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2039369.927 1073593.588 0 0 0 0 0 0 747955.8176 577427.0974 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 792219.7496 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1210186.639 1220159.294 0 0 0 0 C18909 Cyprofuram M_[+3] Unique NA 282.0743 135 2 282.0956_112.7 0 1634552.427 746806.9907 1138168.724 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194263.5487 482499.5213 731515.2851 1524308.312 833444.804 884295.6857 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358796.064 602410.9941 437311.7468 798828.3656 672851.1161 817276.6487 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265482.8554 489614.1063 457934.7413 408789.5214 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 432744.0576 439460.042 444024.3022 0 C02328 Tolmetin sodium M_[+3] Unique NA 282.0956 112.7 2 282.1117_105.9 0 0 0 0 0 1099416.32 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1097837.125 1107798.131 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2611361.941 2705061.664 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1001086.336 0 0 2195633.641 2432718.9 726040.318 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373424.9552 0 0 2755714.22 0 0 0 0 0 0 0 0 0 967281.7971 0 1274133.791 2451228.944 0 1587162.419 0 0 2688443.686 1182254.685 2082298.324 0 3477282.439 0 0 1380539.648 2018629.463 3252348.461 4639772.94 4519527.279 0 0 0 0 0 0 0 0 1582898.87 0 0 0 1250491.238 1964942.449 702087.3197 1243160.867 0 1138069.588 4519930.672 3470108.174 2049474.687 1829919.256 778335.6818 2419289.956 259465.9105 0 0 3429959.118 2914179.353 1526189.895 0 2719848.8 3879836.625 3065446.806 3871645.445 0 2144680.73 3116407.187 3697440.192 2381527.492 784319.8594 723247.071 2914958.056 3490319.062 2739903.31 0 0 0 0 C09338;C10572;C12236;C16997 Annolobine;Anolobine;Balsoxine;2-Phenyl-5-(34-dimethoxyphenyl)oxazole;Oxoassoanine;Dihydropratosine;Michelalbine M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA 282.1117 105.9 3;3;3;3 282.1177_115.1 0 0 0 0 3131119.567 3430221.934 0 1294696.409 3237432.849 1392087.541 2386721.711 3055541.695 2671561.906 1418976.432 1515708.7 1744774.357 1514220.889 545855.2831 1568248.753 478146.7121 1143901.969 2006645.677 994792.4127 1889753.164 3064657.83 3466595.417 1615460.655 1990236.341 1102924.89 3922057.452 1172195.093 1732274.143 2952387.125 858441.2832 676934.521 3840161.505 3912610.909 1129494.267 842955.0407 1914258.631 676683.1378 2777720.391 555489.7942 1217212.514 3159753.506 3593325.369 18836.5317 0 0 536158.6329 464069.4272 493749.7084 1182549.415 1244289.408 1389427.724 351433.053 91789.38272 383894.3306 1213347.178 2083307.063 406664.5246 1402096.976 3325543.248 1161166.107 0 810215.3287 817327.4027 1721120.203 2652024.709 1891588.729 655649.4476 3807216.107 953497.7751 994931.0099 5010942.113 1212115.995 409158.4591 0 1504563.651 0 669212.5236 1484448.179 2300936.419 4808217.507 0 408640.5169 2410747.921 1516898.755 0 0 1216912.311 2789790.91 3060969.496 3302405.465 0 0 0 0 0 0 832498.965 823490.4333 1122142.166 0 0 0 1821207.322 0 0 6619109.64 0 0 0 0 0 0 0 0 886074.2958 924277.6302 0 708671.594 1475783.144 1085880.187 2712656.718 0 1039611.5 1373522.594 0 2054107.921 0 0 3446939.103 0 0 0 1644363.376 0 0 0 1607066.099 1791740.713 0 0 0 0 0 0 0 0 0 0 0 546266.7881 0 0 0 0 0 2351410.768 0 0 2248419.063 0 0 3884129.301 0 258111.1158 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1807458.711 1801853.375 0 0 0 0 C02494;C05031 1-Methyladenosine;O6-Methyl-2-deoxyguanosine M+H;M+H Multiple InChIKey=GFYLSDSUCHVORB-IOSLPCCCSA-N;NA 282.1177 115.1 3;3 282.1431_35.2 0 464258.35 0 0 0 1439567.662 1259148.262 2265909.229 2695468.317 4714388.915 2463947.387 0 2217772.815 3950160.069 4638723.497 2361720.204 4239001.936 4236244.946 3311969.946 4286009.754 2033578.44 0 2301801.573 18320866.89 0 0 0 2719125.859 1753953.602 0 2004582.835 2745923.108 4305054.074 2071063.878 0 0 0 2378090.05 2521098.438 9060866.292 0 0 0 0 0 0 0 0 0 10951747.23 0 0 1033342.557 0 0 1915121.388 1694144.241 0 0 0 0 0 0 0 0 0 0 0 0 4222687.163 0 0 0 0 0 0 1266454.065 0 0 0 0 0 1983375.415 0 0 0 0 0 0 2951029.478 0 0 0 0 0 0 0 7621217.862 0 0 0 0 0 0 0 1584885.233 0 0 0 0 7905062.274 0 0 0 0 0 0 0 0 0 2126517.314 0 0 0 6576225.23 0 0 1608938.823 0 0 0 0 0 0 0 0 0 0 978761.0626 0 0 0 0 0 4434560.101 0 0 0 0 0 2287032.095 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6409526.002 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1441714.373 0 0 0 0 0 0 C11019 Pendimethalin M+H Unique NA 282.1431 35.2 3 282.1775_55.7 0 0 0 0 5947523.989 5250587.634 1157304.422 542567.7056 1404061.412 843147.251 922055.036 835990.0275 1182403.042 830766.6326 588074.08 891352.853 1434122.469 1116033.789 3060970.74 0 880331.8915 858176.3099 739272.7946 848677.0014 4231878.005 5210850.575 716719.408 647941.6059 642401.894 0 0 826580.2088 922540.3712 641401.9926 0 778228.7777 0 1901920.545 0 894582.3239 1140834.708 1227840.993 1891583.004 745393.2103 4302559.915 3812157.176 0 0 0 0 0 0 2489454.055 3143251.978 0 0 0 0 1971751.169 1590644.42 0 0 0 0 0 0 0 0 0 0 0 702603.2855 2962164.441 2852609.459 390030.4417 0 0 0 0 808292.6313 0 0 0 1314822.558 0 147880.3745 159720.4749 0 0 0 2739298.209 0 6108057.419 5244001.918 0 0 0 0 0 0 2620592.255 2889146.229 0 0 1505332.527 0 1443229.291 0 0 1154948.039 0 0 496943.6401 0 573326.8696 0 0 0 0 1600499.662 2253179.825 2317417.562 0 0 588629.0919 3358915.092 1975428.415 0 1129930.638 621949.4449 492634.3142 2072127.926 0 0 404287.195 0 0 1531512.055 0 2001057.331 3127815.269 3384129.012 0 0 0 0 0 0 2495889.084 2530968.273 0 0 0 0 2544857.571 0 0 0 0 1003749.488 1777209.217 0 0 0 0 2386615.158 0 1941628.855 1925025.1 0 0 0 0 354553.137 1744192.038 205617.6879 2980783.878 0 4962563.313 1951125.949 0 0 0 0 0 3049674.189 3277757.363 0 0 0 0 - - - - - 282.1775 55.7 4 282.1912_28.4 0 0 0 0 0 0 1485156.817 655827.2976 0 0 2433303.821 1893286.388 0 3210151.244 0 1722713.067 2688327.863 2229506.978 4265593.062 2989674.46 2518939.285 2818111.053 0 4177471.846 0 0 4025131.113 1519194.211 4925780.701 0 2634762.14 2120430.273 0 3399461.09 0 0 0 2455041.233 1216072.641 11007875.47 1186076.943 2913522.209 2434046.879 1819947.943 0 0 0 0 4544936.445 2632818.735 0 0 0 0 0 1295630.505 0 3066595.648 0 2366173.019 1049509.923 935612.4251 2212015.247 1679463.6 1677181.597 1942208.168 2951628.547 1370523.431 2497990.74 1608148.455 2051796.853 2650950.391 0 0 4188057.152 2025121.272 3285031.39 298444.2266 2408606.585 9064460.203 3526368.24 5608790.943 4136859.015 4633619.043 4741537.452 0 2423712.767 2681923.73 3129561.259 0 3503707.585 7844467.184 0 0 0 0 2073622.831 0 0 0 0 0 2741199.983 2257336.521 2061876.322 3211950.971 2604667.255 3672957.922 4980265.25 4269478.611 0 1880698.971 1639183.848 4857092.431 4073423.935 1251960.745 982473.2158 3738668.116 13921473.5 2614178.877 0 0 0 6486515.05 1619332.922 0 1504656.688 6169978.51 4527505.869 0 2741307.494 2026309.322 4851182.45 2526752.903 4085528.486 1979109.715 1564169.941 2475676.156 3032748.752 3172630.152 0 0 0 0 0 0 0 743922.4018 0 521183.5114 1476319.291 1309913.121 1008814.343 1276527.913 1370139.115 1341789.277 0 0 2303656.093 1097226.685 1660285.169 1498345.024 11807422.48 11068627.99 18330735.81 1483648.355 2495660.923 535938.9794 523520.7663 1698147.516 2326011.493 1313154.05 2357284.065 3418181.796 2199034.983 2195381.745 2030157.467 1384043.792 1485466.1 1456522.358 1428447.513 1141158.223 1905912.773 1508043.968 1040324.799 530258.2559 0 524828.4137 538093.0256 1195767.939 518306.5796 - - - - - 282.1912 28.4 4 282.1992_29.9 0 0 0 0 0 0 1182848.886 1343069.56 0 1619770.724 1767965.904 2603961.946 2298337.489 1147794.319 0 2022984.59 1793744.73 1171796.316 2190563.883 1600378.817 2203131.957 5189304.367 0 2227732.762 0 0 3670610.36 1975278.33 2345441.489 0 2282318.639 1984362.448 0 1141240.607 6607162.951 3683854.07 2116077.145 0 2052722.589 3598440.693 1254566.83 1143666.572 11091021.41 0 0 0 0 0 0 0 0 0 0 0 2548369.834 1302120.913 0 2574030.508 0 1375168.028 1002403.198 1085305.814 2175666.117 433377.0428 2566837.377 1184425.625 1879978.429 4573127.895 2008449.859 1551140.734 4255238.347 1512251.008 0 0 1488249.264 2539687.807 1317617.563 1541894.394 1543004.783 0 2568625.433 4275660.036 1399308.263 0 0 0 3751332.324 1938347.024 3560325.261 0 4424887.308 4374229.335 0 0 0 0 0 0 0 0 0 0 2460864.996 2102897.859 1767320.216 2003748.181 1973105.747 1743946.825 2093192.407 2772364.381 0 4309582.521 1886599.601 2143342.968 2526673.977 3836011.678 2275841.77 2733169.235 11232539.75 1620723.749 0 0 3258186.299 2818628.937 1170616.391 0 1335571.161 8938258.752 2049333.472 3116772.792 2023019.732 1206785.307 2069119.658 1419041.355 1631852.871 1798035.243 1470611.211 1721856.129 1987387.811 2285028.051 0 0 0 0 0 0 0 0 0 0 2046703.542 1181170.801 357949.8086 4663580.733 984736.2143 1797003.744 3280435.547 0 2133087.261 0 2050405.194 393223.0005 0 0 9498614.268 1696738.102 4243399.279 0 0 1604079.113 318942.6274 1952108.367 4132927.147 7432524.548 4669318.206 3823041.278 4098558.247 1437551.401 3602544.791 1343193.953 2754342.457 960657.1247 2996253.229 1645692.25 127107.2833 0 0 0 0 0 0 C09036;C09054;C20408 (-)-Apparicine;Borrerine;Festuclavine;68-beta-Dimethylergoline M+NH4;M+ACN+H;M+ACN+H Multiple NA;NA;NA 282.1992 29.9 4;4;4 282.2215_281.7 1039751.711 2241928.172 492581.3302 2233607.981 1206414.281 1294400.997 2076491.644 1840516.017 1155177.2 1639837.425 1103932.223 1597907.259 1790839.048 1897169.605 2029066.009 1916910.165 1161529.409 1304094.523 746974.8995 1368614.268 1860661.412 1046536.087 1436078.394 1616902.234 1328452.553 985256.2232 1254889.809 990102.0753 1497463.945 2320231.08 837545.1996 1591088.262 1107310.895 1543005.419 882147.9337 1431070.062 1006495.244 1098743.492 1047772.757 1107844.194 2117680.475 1847201.994 701447.3961 1338676.341 2175823.108 2098120.92 1590362.417 1112041.949 970832.8584 1750536.027 880246.6641 1839711.018 2640733.863 3075019.133 1319966.213 2068356.074 1515000.749 2236156.065 2212177.793 1660868.255 1405217.933 1958591.925 2733160.461 1225548.58 2373751.136 844802.5257 970952.2624 860160.8642 676184.9669 1066190.885 1291067.91 1148935.303 1492768.987 1584989.949 1229245.682 1649446.253 756379.7722 693114.6668 1392201.082 1009753.16 2291671.692 1558168.543 2055060.633 1261511.632 819492.4392 1085139.618 384113.9668 928141.6093 898979.4942 1517390.923 426907.8207 1100265.566 1271121.482 2568259.603 1152297.506 2061874.014 1191373.726 682035.1368 1794491.848 548797.3921 273457.4701 1914462.895 1090260.924 3279977.7 1638070.725 1532160.553 1331411.993 1951508.229 677814.8396 1364854.514 625166.9896 809518.1021 2864616.552 2405009.72 2255604.718 1285621.278 1320378.263 1248878.094 1520556.431 497970.3506 2226918.225 1592761.49 1226492.472 2096040.034 1541229.935 146073.2121 1073664.177 1134877.324 732354.3262 1809726.285 3019585.135 1216253.863 691945.7902 525156.2681 1417483.527 245655.5746 1477946.951 1637231.713 571963.064 0 1096853.584 1609434.716 1709355.395 3228039.638 1989991.598 1486647.097 427393.0673 1231333.739 677485.798 972655.7002 1409674.004 1407032.175 1656209.884 810504.9213 795758.6066 1539314.861 2194752.39 653317.7588 1173491.353 2350916.582 1618463.578 1789177.931 2100933.973 763179.8592 707903.5927 2429908.267 811523.726 1791254.3 2555494.01 1651539.14 920728.5389 1757183.298 884554.9054 1307118.318 2121295.577 1468757.43 1154489.242 1170704.628 1705571.831 1186102.072 1858906.553 1289738.687 1289413.756 3910175.315 1990829.895 104306.1059 2170417.358 1754555.597 1476912.939 0 1807060.715 C13832;C15175 4Z7Z10Z-Octadecatrienenitrile;17beta-Hydroxy-417-dimethyl-4-azaandrost-5-en-3-one M+Na;M+H-2H2O Multiple NA;NA 282.2215 281.7 4;4 282.2509_14.3 5079360.627 5099473.699 2632451.711 3487869.451 57059.75059 106099.3222 97333.57367 98216.49031 64537.64815 146457.2326 105512.8251 112020.6652 89455.79168 129505.4211 111630.7632 71991.82276 86479.03084 74619.90316 93955.98888 84352.1859 57186.3513 68258.1588 50414.03543 53265.95716 358498.1536 34348.54633 87859.18997 70107.84448 74984.43804 42411.06201 59404.56484 66113.46292 92001.07663 177515.9803 71648.8969 91871.89223 60207.50459 75390.78169 85975.44657 66013.63861 76228.36635 62270.57942 54260.44214 65095.48987 80998.08918 82815.59621 2440323.508 2921453.649 4932809.854 6315865.939 2988317.233 2855295.026 357469.0873 807991.7918 312976.8041 208858.9218 232798.362 324614.4519 387290.2561 256784.7782 359358.3895 305409.8762 360038.1927 340999.9231 182820.137 200260.6801 199077.0989 205532.2597 297905.0431 211929.1053 183620.8901 227291.9019 193144.0746 111476.4369 194936.7248 203462.6126 272767.443 231607.2215 142024.385 172369.85 193255.3053 206868.1081 170079.9013 262355.4928 211024.1409 231634.2192 238492.1863 145532.4719 225050.5492 181438.9324 166104.7534 200885.4079 136338.12 114346.2971 1361825.146 232967.9078 5876828.075 7080365.765 481745.1123 813284.1233 495188.8349 207746.6855 333432.5671 326243.5844 286876.1377 294356.1264 340251.5564 418202.2453 385115.2377 355457.5662 353402.3834 378031.3196 115610.3975 193673.3316 179996.8041 48040.30944 381599.7338 302587.4398 345568.6523 395354.8707 818866.148 556318.2415 287267.6731 348693.7547 231581.213 377656.4131 463569.7072 350483.2528 564520.0764 151004.2892 241742.2365 215120.8538 311183.8335 295619.924 298376.5448 289374.2544 368673.0192 317467.2961 330767.4054 329790.0786 259173.8755 251938.7854 286469.4851 451549.2685 6093342.856 3263742.713 457991.5938 1751780.757 373820.2368 232684.5735 245268.2416 201239.7238 896065.4899 262758.288 163262.1157 262278.4047 234371.6061 192673.5688 182207.8173 250464.9647 253376.2752 251137.756 255672.0772 461048.9192 243708.27 163057.1334 223575.4961 254393.3245 170639.2329 156327.5357 135041.666 167583.3115 218020.4752 159409.0096 213436.1719 253433.558 231174.7243 182190.1271 230704.3881 247398.6538 221887.9019 368150.6504 185570.089 162894.5515 142742.2621 219582.272 231937.09 380291.7814 811280.8707 3861925.211 8467061.408 - - - - - 282.2509 14.3 4 282.2509_255.3 528845.07 684807.4201 639972.6661 797329.5771 514177.5863 933936.4185 766711.8629 628201.2691 714549.6021 725912.2604 353237.3533 214832.3388 661159.4625 1065987.279 662699.9224 477535.7567 460964.5206 852525.3717 521478.352 805473.8685 271113.3 939847.4727 508791.6575 839926.7985 468399.1309 491432.872 563808.7155 639853.5084 610430.9738 500055.7341 385469.516 504154.7596 379316.8211 235385.6595 607783.7327 628041.6532 665524.5145 591014.3623 169632.7682 798732.3128 483125.3622 564502.0472 352462.9667 687797.3089 472403.6615 262076.157 564631.1809 432327.3186 453342.0291 1039700.736 1180706.59 1305120.653 574967.5992 456214.8195 686964.6255 535474.2226 330482.5184 798136.9648 501310.4198 751799.6751 435399.3924 578589.8861 1191589.075 678625.7253 474531.3861 373226.0478 609045.8226 762366.7927 646313.7054 668618.8157 591079.3143 569359.9282 737744.3019 451929.5434 318892.7487 329849.7758 516813.905 480341.896 594306.9612 645916.3419 349645.4178 377779.96 579305.1978 467463.4185 247137.0944 383818.9683 467241.8009 377150.9444 213232.4667 439151.4101 751487.1742 338082.8844 404661.0583 552936.429 412015.724 762496.0936 613570.7783 654363.7239 1204613.554 663849.0891 703388.1036 378604.1523 567817.3501 776896.0831 622632.2068 513369.1451 970603.8189 591148.6162 558920.81 570553.2698 566977.5433 549903.3621 454623.6955 901757.5532 203637.1166 446248.761 471139.1695 788615.8408 839005.5614 562144.7255 447788.6979 618591.182 434404.167 499516.2604 535362.5691 261295.706 320129.763 921404.4067 328161.6164 598176.5424 471977.6668 671976.5338 243950.9009 537309.3147 667173.3973 771140.5253 311994.898 596891.5157 239157.3672 419518.5469 519589.5648 333903.643 599513.948 387572.2768 362037.1725 900428.1123 953887.6752 1217027.553 695990.433 666332.7889 503502.172 468882.6939 494642.0016 471765.5592 326274.9681 618288.9283 544011.9889 901386.0387 488408.9899 616343.6541 473015.1037 504895.3621 405533.2114 398321.0725 0 778297.6861 424061.3428 343881.5172 533750.4076 468597.1332 493949.3005 512435.8958 322080.6868 500956.7875 480791.0086 654072.2826 518770.5845 738178.1355 520728.4061 731593.7976 479355.8497 586775.5721 415401.065 546877.1148 377816.5148 312056.6402 416615.996 514154.0195 1056416.954 641007.8796 570512.4564 - - - - - 282.2509 255.3 4 282.2792_135.4 528072.412 1200393.882 2527045.223 4799763.511 1917514.47 2115550.66 5208967.244 1962524.031 1951630.731 2226616.656 2301331.68 2493980.846 2092081.012 2667210.069 2389590.758 2920585.934 2417997.649 3119938.901 2742735.301 3294460.181 2482339.97 3025179.45 3276868.425 2718921.427 2338318.994 2522967.626 2972534.458 2636225.744 2566671.435 2561214.931 0 2252864.996 1949108.413 1587122.564 2694769.173 2104841.081 1394258.277 2243039.114 2948641.751 2797504.772 2312639.186 2653854.578 3015633.324 1795948.169 3228683.168 3014443.148 870229.1217 795187.7437 13055349.61 15586679.58 5903858.247 3973839.315 3266042.741 3585411.081 4020383.073 2907803.966 3203754.289 3588948.722 3754842.437 2749420.208 2346362.159 3516369.499 3232248.417 2320803.295 1401630.155 1019377.733 1531514.243 1567157.384 1479899.915 1317161.452 1233002.853 1607236.43 1737281.714 1813861.927 1716949.315 1737386.528 1215751.975 1956464.366 1927731.697 1412604.986 1749828.026 1805374.191 1729585.502 1072614.143 1379089.683 961510.0068 1408123.059 1440766.601 1766889.276 1711846.94 1691474.061 1634454.241 1576454.473 1652513.991 1691318.166 1397162.444 8163198.958 8962902.138 3685157.45 2406028.984 2926952.566 2816800.69 2419168.135 1348124.222 2431624.931 2391516.928 1531261.826 1873782.744 1847892.436 2633653.723 2710534.028 1815722.231 2671744.504 2415251.32 1915922.599 2310998.368 2443969.074 1519724.396 2071909.351 2102893.918 2447322.039 2479216.609 2144263.343 2158394.719 1112641.858 2011101.273 2097039.47 2217842.182 1894232.933 1099708.701 2250893.714 1910314.524 1982790.533 2121950.136 1687946.148 1869459.207 1857778.986 1798496.846 2001371.56 1853660.858 1285335.206 2090977.272 1557828.052 3791597.334 10095223.47 10516737.18 3941400.683 2148261.85 2685658.446 2303735.953 2101919.579 2123315.446 1604297.273 2028330.706 1901257.1 2072179.893 2010245.028 2169786.814 1654430.808 1689496.489 1905619.048 1973644.616 1252450.876 1507083.717 1915202.574 1597824.976 1717762.575 2088695.908 1558950.565 1888709.668 1480596.887 2070395.702 1549443.737 1758317.9 1631524.51 1599161.126 1381661.41 1639966.67 1930188.793 1317409.26 1822542.712 1725346.242 1847982.341 2013822.143 1945525.093 1909602.058 1761128.409 1766348.469 1461659.171 12201005.79 4653850.784 - - - - - 282.2792 135.4 4 282.2792_183 1471666.295 1913793.579 2086470.308 1678723.736 2650035.995 2853352.768 3181163.58 2557781.493 2685061.958 2779478.039 3044087.588 3169859.439 2882387.488 3429019.941 3134700.072 3679854.091 2281835.567 3434681.271 2576212.366 4063697.595 3229922.416 3787236.566 4045636.759 3472812.254 3082061.16 2540403.118 3733187.809 3754275.473 2963452.736 3310900.556 3752115.951 3717914.427 2811050.55 2885954.798 2913895.867 2842357.621 1286599.149 3147983.345 3644974.394 3828015.253 2539873.954 2457241.106 4906283.02 3445526.723 2824721.694 2932020.49 1574825.064 1497782.728 7482548.813 6571332.339 5321468.061 6820859.435 4321573.412 3942796.52 4510748.797 4651601.257 4447486.267 4360406.206 4415870.023 4118593.822 3212991.333 2939037.283 4047489.189 2096085.12 1937033.16 2337850.775 2568660.181 1198353.662 1554843.392 1686201.55 1308088.319 2152202.863 2109327.466 1897762.283 2100719.621 1809480.901 2327755.116 2535019.298 2064698.904 0 2273556.038 2464674.008 1859623.191 2019261.487 1968638.279 1444286.808 0 2591449.261 1912394.813 2762661.155 1714160.984 2481247.177 1987598.791 0 3578361.493 2225996.213 3698589.004 3383617.586 3429581.579 4131605.848 2711447.046 3744718.538 1029710.547 3404317.872 0 1111426.486 2875412.529 3499647.983 1889011.847 2406223.253 3970086.577 4235328.507 1851559.327 5146321.255 3810571.064 2709483.582 3163548.043 2938258.245 3804372.01 2505148.158 2991131.723 2977399.602 3791791.014 3050595.656 715340.7433 0 2373824.922 4346353.812 1657072.521 2508803.785 2876314.455 0 0 4497681.379 1685237.609 0 2189876.429 330131.1206 1588973.884 2571154.82 1795094.968 0 3720642.924 4809856.515 5582620.259 7026104.522 5199755.061 5239802.674 2019580.969 4581724.032 1603131.576 1909684.019 4219421.696 2178437.618 1856883.557 2483698.552 0 3952346.632 4697643.166 3783077.949 2162063.817 2645975.176 2220056.613 2036644.95 2254391.058 2038411.267 1346495.379 1960414.3 2813618.278 2689191.321 1924860.492 2089875.085 3512580.423 2260127.86 1832579.451 1351333.206 2057523.394 3896210.779 1495209.917 2725349.658 2126874.289 2733323.143 2230251.501 2301679.33 2503774.868 1826886.009 2116620.406 3755693.982 4064409.365 4561012.979 3890456.919 - - - - - 282.2792 183 4 282.2792_23.5 2273674.896 874865439.6 5741512.239 5678976.896 6871159.491 6840896.222 0 0 2889423.922 0 0 0 820503.8372 0 0 0 0 2962995.121 0 0 1002429.314 0 11990845.72 0 6721407.558 6851713.15 27463110.79 0 0 35923146.17 0 0 4130918.992 0 0 5843669.437 0 9615050.122 0 0 0 16044660.47 0 10879674.34 6262070.536 6675911.107 4924597.001 5928413.73 897635990.1 876616542.3 11368501.86 12837974.12 6514450.998 7362497.232 153010834.5 2376846.18 3411724.397 2001712.381 1928827.957 3368361.107 1863198.239 1859730.015 1929789.104 1535740.891 903907.2009 661927.0168 3102644.66 1693358.752 1027554.315 893368.7048 947704.9552 4839538.235 7227922.515 6934131.526 1116766.978 1163805.04 1073083.557 12564884.51 1584252.161 1411792.013 5084648.142 1387188.694 1369969.407 1207109.476 896885.2855 1139245.955 2596658.524 2688316.037 11488638.02 848127.3568 1561500.285 15935591.35 6406014.286 5848617.322 12388507.8 10791791.63 862261581.9 837909708 13538341.26 13605520.28 8072199.587 8309583.843 3730009.795 3691531.754 5672362.565 5224858.047 3775146.937 3749778.769 3523953.017 4455559.052 4149026.01 3473725.106 4588009.958 3924766.414 3996606.501 4082235.81 3641526.089 3406618.282 3632287.897 3905775.082 8669147.438 8198400.219 3558701.161 4780563.259 3712979.095 4177770.047 4160430.986 3883747.99 3997136.237 4271895.135 4469296.084 4113871.648 3780118.972 3932524.564 3902640.595 3818737.493 7320446.676 4618840.754 18121310.31 5430690.406 7974598.597 7488350.736 11737388.36 12530513.72 904361344.2 836654076.6 6981821.306 6986469.237 1887637.191 1774654.874 423756.3252 716944.5114 946647.6205 2997158.204 648236.5638 686074.1196 26076980.32 47143947.41 1084759.486 8090903.697 523675.3695 464435.638 1745185.34 29547792.46 302237.6345 2614934.426 411342.0659 1696881.296 1486871.195 1070895.41 1796033.389 751424.7025 533598.7689 593735.7633 12482668.24 378938.6833 468387.0525 9154464.832 0 530718.4278 484766.0123 7075454.414 347659.5183 6259618.996 12112637.4 1614222.094 1685802.92 7467351.887 9024815.994 871252201.6 18232484.67 C18786;C19670 Dodemorph;Oleamide;Oleyl amide;(Z)-9-Octadecenamide M+H;M+H Multiple NA;InChIKey=FATBGEAMYMYZAF-KTKRTIGZSA-N 282.2792 23.5 2;2 282.8159_52 3568914.562 24125276.54 7861235.668 4708222.773 1575900.925 1547133.177 2603680.909 3455788.229 3730560.253 4201854.13 3496947.934 2717666.215 2415053.832 2140195.169 3021776.32 4561905.024 3385218.94 4413698.52 3519513.835 3825218.03 4110503.295 3371843.225 2157665.913 2791148.479 1442595.811 1794178.815 3539027.46 3321962.202 3157784.53 4380847.48 2955687.841 5523220.014 2204736.198 3133327.095 3546037.626 3398032.816 966251.7173 3675479.52 3615114.753 6037474.784 3791882.061 2652671.762 3295353.163 3270824.687 1842314.092 1701219.064 14805013.57 15501433.8 21026215.92 23066873.47 11079353.52 10975570.06 2297113.497 1727725.444 2743237.372 3345760.783 3572187.162 4742067.915 2836704.131 1946555.242 3162361.392 3480722.203 4961865.226 3363999.841 2907810.005 2867879.681 2891387.402 3059145.497 2822130.508 2418905.582 2913900.074 3053904.197 1876650.585 1501103.222 2801403.14 3662012.408 3838483.288 3095291.815 2715193.593 2747931.069 2521311.601 2718479.215 2165267.327 3375991.191 3928594.899 2695029.834 3768851.918 2683314.867 2813263.871 2604845.083 2446310.203 4535948.994 2184358.767 1940918.469 16043703.76 16272847.16 26134118.73 18851974.99 18577683.87 16695344.86 1492623.42 1450919.173 2411661.881 2040006.222 1885367.592 2290003.974 2802053.356 3763928.428 2378450.71 1356057.287 3638404.042 2252519.773 3991039.943 2584069.028 4727149.839 3003623.146 2664923.078 3296543.609 3256007.729 2846310.348 1678083.333 1328009.008 2594571.764 1588470.607 3611264.304 4921770.224 2629313.359 2199000.755 4025442.915 3198401.125 2472374.507 2927588.61 3156751.22 4732307.296 1243039.522 3008715.392 2672959.337 3466066.86 2706572.982 3472552.995 2271466.677 2169099.392 16222225.53 16624926.3 24037851.17 13964887.96 20406719 18804129.18 1806976.85 1338299.039 2913082.499 1561660.359 2571811.208 2505916.305 4455637.241 2440643.139 3423503.904 3022677.501 2710548.715 3751874.647 2862411.535 3492069.722 3379808.301 2002442.599 2921599.758 2109023.312 2878747.548 1338509.282 1133693.255 3041806.149 2811216.691 3174735.003 2016985.669 3017492.662 4406610.182 0 3169611.023 2227355.152 0 1652144.003 2246468.239 1955365.474 3890580.341 2257619.068 6074231.453 2059705.786 6029220.795 18803841.83 17185853.1 12649954.04 2725970.448 C06790 Trichloroethene;Trichloroethylene;TCE 2M+Na Unique InChIKey=XSTXAVWGXDQKEL-UHFFFAOYSA-N 282.8159 52 4 282.8231_57.2 3958536.677 8324409.157 6659382.479 10337252.5 4708135.431 3279257.466 3835929.761 5042997.989 3726771.721 6417401.472 1570028.2 2939358.049 2055242.96 3265675.45 2830669.575 4677163.451 3653836.361 3091258.22 5305730.5 4549760.078 2485271.225 3092136.742 2452007.256 4808548.093 3561326.991 2014973.63 3059746.868 4107420.589 2619405.165 3788439.867 3190039.487 4445786.679 2032410.927 3615815.775 5568773.898 3664080.335 4772197.72 3018334.098 4345383.21 2905181.507 4303013.601 2530903.965 5615913.064 3113847.809 1602951.998 2581320.222 27699355.9 27384966.3 15426041.53 12980166.91 23661774.49 21980659.37 2282422.391 2177371.715 3556472.856 3690065.29 3128074.8 3745464.038 3055100.04 3902867.187 3763062.514 5364759.154 3205023.512 8231535.21 3175782.924 2929903.727 3354994.017 3165570.059 4551856.743 3245050.138 3559563.356 3468546.112 2295312.285 2972494.011 4511641.985 3601222.804 3983581.009 3001767.241 4425629.562 2769715.794 4602352.46 2846161.882 1916263.601 3008365.924 3881804.578 2439718.135 3113075.784 3646936.933 5067681.727 2262878.708 3611932.326 4853687.153 2531374.187 2343598.496 22136908.1 18523705.74 10730184.28 13850368.87 25942588.03 8567296.34 3064593.451 2688401.668 4742570.819 3258245.798 2936955.262 3463191.536 2834245.983 3648383.489 2207119.881 3010576.377 4146538.532 2843664.706 2937054.258 2928596.009 3704169.98 4159667.456 3283750.634 2779696.939 4300404.906 5603335.198 2500569.349 2784914.057 4126707.909 3128338.567 3881319.681 3505006.03 3558510.971 4216516.813 3860077.742 3532026.897 3556112.912 3769645.915 4035807.192 4002313.711 1802758.593 3506572.094 4339560.45 3122180.095 5230590.759 3342357.257 2636747.629 3226608.579 19740911.1 25932828.9 12104016.09 9769231.84 22374376.52 23244514.38 3015917.534 2983156.621 2365016.481 2821187.996 4248695.135 4269813.903 2163845.111 3318003.582 2963221.401 2600705.254 3536239.878 3248972.604 3103871.449 3731883.12 2626207.446 2975029.807 2980442.877 3966670.843 3475332.182 2711253.105 2824254.862 3404855.168 3120380.796 3937151.886 3054564.112 3551608.345 3152688.535 4979127.55 6608663.264 3372622.761 3457489.505 2943694.331 3955251.753 3104754.549 3691758.432 3079447.163 3397415.765 3282883.518 3289290.921 18512659.95 18676376.24 14139664.8 3133060.826 - - - - - 282.8231 57.2 4 282.8566_182.9 0 0 804305.993 0 0 999470.7641 523196.6208 1208819.505 811208.7704 0 809998.9583 0 2260613.225 771706.5004 0 0 1856181.382 866168.4836 2242281.908 384475.2948 1360111.972 0 0 3201134.153 1332080.852 0 0 0 2017682.178 1407136.89 1356721.454 1796014.911 774361.2392 0 0 0 3908138.502 3818842.188 0 168142.6149 939647.4538 3813707.715 0 0 0 0 0 0 0 0 0 0 0 0 804630.6298 1362434.036 1094848.461 0 0 0 0 5149303.68 1823815.146 4348048.171 0 1017368.326 0 2511009.344 0 4357791.248 0 1244839.551 0 0 0 738991.4383 0 0 0 1564814.568 0 1911408.693 0 1689256.756 1313514.998 2726702.975 0 0 0 0 0 0 0 833094.4351 0 0 1209741.804 0 0 0 0 0 927424.0511 420457.3562 1730435.381 1774180.139 3544073.457 4114616.295 0 0 0 347442.5573 0 0 0 0 944398.9277 0 0 0 0 0 0 0 0 2659381.623 0 0 0 0 0 1006131.229 0 1189722.35 1428264.998 0 0 1258883.268 0 0 0 1709665.769 0 0 0 0 0 0 421973.6995 0 2142414.497 572584.0613 0 3443534.775 2186668.156 0 0 2739937.223 0 427474.6275 0 574464.2009 0 0 1510861.1 0 0 0 338384.5606 0 0 0 0 0 0 1656196.867 0 0 1955663.916 0 1455157.623 0 799174.5329 0 0 0 0 0 0 0 0 - - - - - 282.8566 182.9 4 282.8717_70.3 0 0 0 0 1862906.071 1928509.739 193386.5012 350277.1316 146660.1367 0 235355.0406 1306672.952 0 273271.8687 815406.685 0 217752.0677 101961.2903 1384938.72 0 205168.3657 1914134.065 169648.4749 145944.048 1429677.291 1154762.218 878611.3151 0 0 0 145465.9555 207983.8964 2348170.633 391827.0776 0 721821.6581 163982.2391 0 1066156.913 946317.0494 2427295.112 2497229.787 203741.9632 776187.7024 1458991.779 1451547.397 0 0 0 0 0 0 636373.3987 632511.2805 0 509998.8712 478670.0258 460645.7263 516360.0738 452211.6612 0 587245.9388 3287683.415 1971693.599 1166339.269 525483.5247 480374.9131 1332980.483 0 503655.6781 624842.6949 591606.6407 704498.151 619224.5818 552214.7881 681383.851 0 0 0 488359.3929 538446.866 696446.5011 1110957.365 451634.2255 649514.0755 441778.7179 588405.5152 599809.6666 549784.4963 647088.8133 652679.8312 4243315.577 729364.7142 778201.9149 0 0 0 0 0 313073.6886 654278.0258 843001.2239 490454.1651 531674.4444 488014.1838 643321.7859 1068484.909 1043406.461 656724.1832 1636712.307 1283375.441 492859.7092 1051696.259 759458.3035 534817.5789 593605.4609 749890.0286 571842.1461 2752360.916 0 632921.0314 524689.3267 0 614313.3907 533038.8275 581666.6405 0 620283.3624 1317470.795 373044.2232 3835650.437 623554.5131 487795.5831 701880.5863 772612.5291 541947.9313 519830.326 724707.8953 793300.0587 672588.8336 690142.0252 560358.3073 0 0 0 0 0 0 513491.8988 476096.24 840021.1578 462308.1261 434672.779 480253.5138 481744.5042 536150.2822 573848.9277 0 0 416387.1594 1997504.721 3091566.506 2346034.069 3687569.812 0 519055.9178 482655.5336 452555.5001 488826.7085 622791.7807 2485942.115 1641815.426 429951.2109 345693.4051 0 1230912.192 0 411184.6553 1655222.515 463126.3382 419811.2052 409130.8485 607366.9472 544589.2759 424811.3733 475233.3929 470459.5042 0 0 0 0 - - - - - 282.8717 70.3 4 282.905_290.3 861292.2777 1833147.044 1303327.013 662857.54 866224.202 719903.0518 1117053.478 1037226.653 826090.365 816818.9938 626269.7963 824795.135 885589.2452 826198.3844 1078948.952 0 806597.2525 1089482.972 728880.6905 900996.9193 665377.6998 906295.7587 844202.7843 921143.4113 691447.8393 707081.5772 880854.4374 871199.8605 0 599056.4308 774835.2936 913494.5864 467958.2441 737146.8048 476195.7871 1029028.458 804807.5393 662619.0703 1149368.692 697985.6435 756154.7073 798837.4007 414850.3018 887869.5569 855841.9354 715566.4872 778484.3938 818526.7527 1176594.839 1195237.589 1061181.976 619062.2559 1115405.729 1034978.971 1111431.942 1235365.001 791662.2284 549143.8822 831529.3262 979465.1571 918794.0725 982365.3791 766045.5812 494596.3137 1113497.747 1151013.474 1224774.549 792157.2343 677285.7908 348236.1091 1208932.504 816705.8867 1610557.178 1637980.43 1059272.508 892623.0039 748637.1936 0 1034743.908 744683.8308 1014695.242 860682.1275 924827.7226 717286.0166 654889.8384 287142.2456 514864.0751 986910.2981 755188.1304 783172.859 1054088.872 778444.1231 681147.4309 778948.0413 943381.7165 1310692.79 1338086.334 1827680.787 1460322.217 1396695.969 1629660.371 1664389.715 606551.6946 974655.5022 1006030.527 485754.1709 821021.3722 276048.2346 869464.8131 474536.2072 472104.2413 823709.6308 316504.2003 619373.0822 817439.6541 868912.4518 1026269.017 740208.881 814312.1707 924752.7316 0 1324404.928 892561.1724 1023819.414 650300.4394 0 802081.6071 989629.8607 300376.9001 370698.841 474403.3704 915507.4335 411510.727 1317238.489 471199.1492 1006897.344 826227.1528 976678.4506 845258.1025 577656.2917 670507.4084 794628.8567 1021568.317 1161668.843 1407576.212 1610246.161 1094402.329 1258059.655 1528801.712 1537987.333 648761.9209 890782.6323 1028232.134 606484.0573 599813.999 746613.6678 474734.0749 0 599953.4349 693049.4581 674871.3445 370217.5777 477021.8036 882918.6924 0 314686.1581 397609.8933 1595837.104 1715843.032 460930.5331 481673.2056 630926.3746 1789808.163 670855.6722 515550.8217 415665.1072 643699.9689 990315.776 474025.0545 892466.479 915700.2158 733250.278 745750.1043 626606.1073 227601.3943 973366.25 1077849.675 814928.6852 1143861.856 927017.1847 1116073.485 C18586 Calcium formate;Formic acid calcium salt 2M+Na Unique NA 282.905 290.3 4 282.9526_17.5 0 0 0 0 0 0 124875.814 106322.7954 101681.3365 0 0 109402.3298 130734.3605 0 0 0 124042.1512 0 0 140155.4041 0 0 153597.7728 0 80303.49106 105359.1882 0 121644.655 114197.3223 111913.9536 167255.9884 129002.4037 166063.5807 0 163437.0112 0 114988.8519 141713.9198 0 118305.0953 0 0 0 0 84347.85985 0 76143.3585 77893.72302 0 0 0 0 0 123960.6827 148728.1762 118466.3839 138593.9754 98409.03864 129096.44 101579.4927 122917.9563 0 150412.177 0 0 0 0 85644.89781 99221.79627 117323.374 0 130279.023 0 169757.2071 140500.1574 73444.47447 86031.41063 163045.0433 94371.95039 90005.08661 0 86243.26161 98865.63869 86868.64316 0 0 0 0 0 148181.7819 0 0 110555.2675 74867.67443 101253.5314 0 0 0 0 141992.9063 156667.66 154099.5887 123215.7071 117348.0185 124350.6886 115492.5556 73979.97831 0 0 0 103288.4188 0 0 55220.86563 0 0 134349.1227 95433.55503 140159.9983 84037.77868 0 0 94407.09254 130242.6344 97462.86116 0 89718.64426 111613.1062 0 0 0 0 0 122645.0246 0 141735.4395 113919.2423 105190.6938 138747.9741 100755.4566 162941.3375 139896.1481 124925.2012 164778.5011 0 114877.7939 103647.6449 0 0 153910.8756 0 123319.3034 159370.4664 122827.6858 140848.7831 124584.0382 126827.6153 0 75827.14132 135493.8853 81901.16259 0 173774.1661 118943.7971 124944.9726 0 0 157723.7488 157820.0224 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C18407 Tolclofos-methyl M+H-H2O Unique NA 282.9526 17.5 4 282.9779_21.3 0 0 0 0 0 0 0 0 61691.53229 0 0 0 938030.0805 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 87588.54315 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 97041.63653 0 0 253232.9344 0 0 0 0 0 128591.5107 0 0 157344.2709 0 115587.0751 289601.2014 0 0 0 0 0 0 0 0 135651.8146 0 126234.7811 0 0 0 129529.7544 0 1046063.627 105983.8756 0 103341.3071 112576.2933 0 0 0 0 0 0 0 0 0 94004.17672 0 0 0 0 0 147917.1713 0 0 111252.282 0 158606.9991 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226621.0749 0 0 0 0 0 0 0 0 0 45110.6825 0 0 0 0 0 0 0 0 0 0 0 0 676297.871 0 0 0 0 0 0 0 0 0 48007.08647 0 300377.1199 0 0 0 0 0 503596.9991 0 0 0 0 59918.59531 100488.061 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 42710.41193 0 0 0 0 - - - - - 282.9779 21.3 4 282.991_158.8 0 0 0 0 0 0 0 0 349744.1849 0 0 1245404.152 0 0 0 0 0 0 0 367872.4863 778444.0337 0 999431.0745 0 0 0 0 636032.515 0 0 570139.2437 0 0 0 0 0 1159304.228 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1013426.745 0 0 0 0 0 0 0 0 0 1350131.316 0 0 0 0 895657.8136 589456.1478 0 0 0 310140.0076 1503276.981 808879.6953 0 0 0 0 0 772407.7916 564104.792 0 0 0 0 0 1059646.303 0 0 0 1130429.27 0 0 0 0 0 0 0 0 414448.3774 0 763977.0372 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 724404.5507 697879.3305 0 0 1106454.792 0 0 0 464340.442 0 0 0 0 0 0 0 0 1014725.922 1520069.533 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1110874.116 0 1251728.869 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370821.8102 1834836.376 0 0 0 0 0 0 0 0 0 667731.0587 0 0 0 0 - - - - - 282.991 158.8 4 282.9951_75.9 0 0 0 0 801418.6587 0 245103.7295 863096.2915 245826.2811 1542794.516 1692596.438 2705471.446 0 1527932.082 0 0 914714.1474 0 739774.3673 574641.5335 0 1618447.923 266739.591 363606.2692 0 333624.953 725982.0283 2109735.916 297733.022 0 141541.8355 680538.4685 0 0 0 0 625817.5851 302060.5333 202183.2798 0 621647.4008 0 774493.6919 720005.6344 0 0 0 558438.8806 0 679028.0331 0 0 0 0 564809.8558 855949.6674 616020.0056 0 616609.2045 2889858.747 616955.4722 1163453.497 0 1482732.242 1036298.123 0 1001630.665 1038114.87 1945377.892 1631730.681 670193.4735 882603.2143 175158.8024 398751.8411 1668307.345 784438.8446 491865.0134 745496.9245 900761.419 606401.2574 0 364853.2625 1430231.494 1468703.868 0 0 271512.0652 0 648541.9738 978325.3795 0 0 355924.0282 163569.6119 0 0 621189.2442 0 0 0 810456.6379 60757.77149 0 0 0 0 948292.7884 0 1008908.999 0 276312.8023 1403381.598 0 0 0 492171.7076 0 643447.6833 1049875.688 1326184.491 0 0 836860.7444 0 0 0 0 306079.2611 0 0 818956.3873 0 1584087.741 174252.3852 0 0 1005033.612 0 1916319.611 177119.1796 247076.2916 155926.0427 0 0 0 594325.3646 0 0 0 221818.3895 523217.2013 0 0 0 1320984.495 561693.8572 0 0 0 684996.4237 0 0 0 0 0 0 0 255183.7618 439602.2945 442029.5734 534618.1691 0 0 811031.4117 968482.8035 482937.8032 0 0 0 0 0 0 0 2650926.782 1031429.43 0 0 0 483987.3529 1178925.717 0 C16842;C19511 SQ 26180;Potassium bis(2-hydroxyethyl)dithiocarbamate;Bis(2-hydroxyethyl)dithiocarbamic acid potassium salt M+2Na-H;M+ACN+Na Multiple NA;NA 282.9951 75.9 4;4 283.0055_59.4 12483562.96 17566295.05 28169580.73 27728818 9486414.018 6801296.196 6578779.789 5865005.137 4601063.657 3621387.782 6358753.455 4896252.281 6855306.127 4102121.904 5250920.729 5451466.32 6869381.705 7144170.138 4930765.872 5438672.822 5122222.27 5108463.703 11762571.54 6181083.309 5955020.908 9584394.824 6754491.333 5165936.573 4111089.44 4346866.867 4696451.45 7302083.863 5174447.895 5455902.908 5012598.639 4970669.811 2713902.954 8023865.663 6061184.718 6559507.267 8615625.591 8280409.812 3445543.663 4602440.878 9189658.668 8319813.474 28527754.23 23766883.32 24537140.43 20511665.36 29082507.05 27647848.79 10607763.7 10246863.42 5052773.607 4916807.79 4874824.99 5521204.423 5431547.182 4220246.326 5683372.234 5306031.684 6106512.668 5043062.591 7115475.434 7292713.068 4922008.81 6858889.816 5638856.22 5454423.793 6701590.458 5880738.836 11064467.34 10658532.91 4752620.581 4623476.534 6212624.206 4608798.616 4977093.821 5324720.615 5304569.799 7270626.468 6323585.047 5319718.649 5502439.43 5715331.682 5764285.947 5599528.279 8985964.747 6610564.926 6979931.46 6168749.856 8775183.328 8205760.809 32092627.37 30836016.71 21048324.66 25537094.38 29047989.47 28215706.84 10575485.22 10700744.13 2738747.257 4060140.297 6843460.816 5692704.21 4468083.463 4643393.738 2323776.032 5356046.609 5887392.167 5511056.764 3132561.348 3610381.248 10012215.06 5811737.957 5378178.585 4015793.108 3957647.388 4774857.947 10625326.61 11241315.43 3963902.695 6718432.771 7652148.853 7012408.229 5353671.839 5020549.161 6226240.599 9725379.321 4929185.779 8405393.742 9684225.21 6079101.471 9059355.411 6952506.692 5969396.907 7418690.803 5463602.131 7806740.778 8341348.604 8793859.892 25019059.93 26556414.52 23341322.99 24654885.24 23862785.86 20708307.95 9510798.227 9786689.317 4042258.737 5254725.812 6851419.88 6379170.153 5373887.917 5303912.584 5629875.184 5190222.351 6359482.758 3907056.778 4172363.466 3196625.757 3927923.328 4772796.947 3452657.802 6203246.331 5501364.551 10320424.09 9383967.889 4673234.174 5402236.125 5877541.205 9553991.09 4822035.959 4477054.649 5673963.98 6108766.981 6923820.689 8267111.368 6076085.382 5980925.407 4829983.682 9243839.976 5559094.22 4932727.185 7075000.186 7518347.204 25946773.95 27944358.4 28920167.75 16127753.96 C04666;C07268;C10911;C18806 D-erythro-1-(Imidazol-4-yl)glycerol 3-phosphate;D-erythro-Imidazole-glycerol 3-phosphate;D-erythro-Imidazole-glycerol phosphate;Nitrofurantoin;Bromacil;Quinclorac M+2Na-H;M+2Na-H;M+Na;M+ACN+H Multiple InChIKey=HFYBTHCYPKEDQQ-RITPCOANSA-N;NA;NA;NA 283.0055 59.4 4;4;4;4 283.0247_56.6 0 13423475 0 0 0 8018096.134 3845418.042 0 1490777.111 1862424.856 0 0 0 0 0 4219086.66 1642981.897 0 0 0 0 0 0 0 6730516.832 0 2703635.588 0 0 0 0 2516672.362 0 3812570.576 0 0 0 4955300.346 0 1865180.184 4331417.994 4962517.791 0 0 0 6048288.44 0 0 0 0 0 0 0 4755729.564 0 0 2552149.266 2677507.264 0 0 1026181.846 4845023.614 2754238.973 0 3286475.138 0 0 0 0 0 0 6266157.925 11572548.23 0 2547297.142 733630.758 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4551240.554 0 497291.7289 0 8803505.192 0 0 0 460450.1121 499452.7725 577239.3452 0 0 444641.9977 0 0 1236259.14 0 0 0 3963862.501 0 539341.8889 553797.5087 0 3117301.464 900795.5521 596550.4699 534347.8826 579851.4543 0 0 1305917.175 0 0 0 0 479649.6402 458505.2431 453109.3019 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260363.6129 0 369227.7688 0 313502.5868 385715.3917 2023689.873 5443716.609 0 0 0 0 0 338428.4962 385766.6938 728447.8287 0 0 302321.275 386892.9751 256517.5924 0 956926.6601 0 557373.3227 0 0 3225631.764 0 3755943.613 261468.7912 0 0 0 0 C04109;C04478;C07649;C10107;C10122;C10394;C12210;C18532;C19687 Gossypetin;334578-Hexahydroxyflavone;3-Deoxy-D-manno-octulosonate 8-phosphate;2-Dehydro-3-deoxy-D-octonate 8-phosphate;5-FU;Fluorouracil;5-Fluorouracil;Myricetin;357345-Hexahydroxyflavone;Quercetagetin;6-Hydroxyquercetin;Pseudopurpurin;UDP-3-ketoglucose;UDP-3-keto-D-glucose;Ethychlozate;7-Chloro-L-tryptophan M+H-2H2O;M+H-2H2O;2M+Na;M+H-2H2O;M+H-2H2O;M+H-H2O;M+2H;M+2Na-H;M+2Na-H Multiple NA;NA;InChIKey=GHASVSINZRGABV-UHFFFAOYSA-N;InChIKey=IKMDFBPHZNJCSN-UHFFFAOYSA-N;NA;NA;NA;NA;NA 283.0247 56.6 4;4;4;4;4;4;4;4;4 283.026_115.1 0 959925.7565 0 0 5409842.497 4554098.939 1737322.796 2460207.71 2462124.568 3777150.049 2776728.034 2955433.868 3353279.51 4032235.79 1384212.043 3903063.178 2136886.158 1223054.266 1992772.59 1849724.603 2169961.296 3810676.126 2504707.785 0 3205769.453 3308598.5 1502067.721 1879256.661 1854392.848 2412778.226 2140586.387 1786354.839 2945202.78 1467427.4 1891401.936 2349590.124 1986813.293 1991753.243 892412.9539 1195742.322 1075145.087 2753317.761 2582665.496 2177394.762 3461215.606 2286125.828 0 0 0 0 0 0 1161811.23 1583235.889 3718783.674 1529769.665 1787921.81 2537997.525 2255192.809 2069939.295 0 792876.2392 1923396.872 3977211.31 3402551.948 1835671.098 961228.1377 2043090.08 2011457.603 1943654.537 1364048.075 2251369.111 620618.9269 0 1695013.899 3339764.35 2155758.075 425013.2752 1519289.693 2677036.57 1240104.786 1606847.988 3672917.917 3651171.55 965872.6433 1469987.787 1457468.132 1928983.143 1517330.918 3915089.177 0 1665036.794 3364237.306 2606651.74 0 0 0 0 0 0 839208.1523 782590.3818 3065660.649 761157.2092 2012142.564 0 1692169.153 1114896.843 0 0 2402282.191 1177054.288 2565440.632 0 0 1104306.539 0 0 1044513.386 1272365.365 0 0 2284516.24 1817468.264 1727794.868 1891748.647 1705706.155 1705573.157 6311862.022 4613273.186 3361698.955 1360986.049 1847581.005 1132021.326 2554777.195 1146711.535 0 0 724513.7725 915261.2972 2285220.868 2223376.849 0 0 0 0 0 0 0 0 0 0 0 0 1641317.585 1954211.872 1304573.341 0 1194799.993 0 1858518.694 4344041.398 4478364.431 1830466.748 0 0 0 358700.1939 0 2073132.042 1184016.982 1519045.655 0 1727147.693 3572094.672 4029582.447 1898069.699 0 2097851.168 0 2532047.478 0 0 879661.6628 0 970671.1213 632194.9869 0 0 0 0 C04109;C07649;C10107;C10122;C10394;C12210 Gossypetin;334578-Hexahydroxyflavone;5-FU;Fluorouracil;5-Fluorouracil;Myricetin;357345-Hexahydroxyflavone;Quercetagetin;6-Hydroxyquercetin;Pseudopurpurin;UDP-3-ketoglucose;UDP-3-keto-D-glucose M+H-2H2O;2M+Na;M+H-2H2O;M+H-2H2O;M+H-H2O;M+2H Multiple NA;InChIKey=GHASVSINZRGABV-UHFFFAOYSA-N;InChIKey=IKMDFBPHZNJCSN-UHFFFAOYSA-N;NA;NA;NA 283.026 115.1 4;4;4;4;4;4 283.0323_51.4 2134519.559 0 0 0 0 0 2774135.154 1600108.834 23040295.81 2510590.493 2746887.131 3566463.069 9209133.62 2266162.874 2360786.912 2778881.208 2991391.573 2495750.645 2768093.363 1427722.941 5450515.822 2101835.243 1608862.321 2816786.594 3469176.01 0 14017202.19 3155041.866 1876362.223 3547526.357 3258214.138 2739864.959 13612732.35 6214932.451 2759995.222 13031497.08 3377167.491 2195871.376 2210360.826 8538967.468 2276413.247 3069493.27 2142276.979 1642677.292 0 3845617.426 435905.2264 0 2749287.427 0 0 0 2707545.358 2631169.242 3340287.583 1855255.947 2781961.847 3188594.331 2129885.527 4497643.597 2389741.666 1809074.221 2219866.882 2124480.913 1301196.433 1546934.212 2177959.686 1783117.709 30114914.44 3514687.591 1783708.04 4699794.081 2140948.626 2427855.199 4776911.044 9823057.467 4078221.733 3008434.68 2111244.387 4375874.004 3876960.168 2462964.785 2582247.459 4747695.49 2378094.832 7926502.097 3823511.205 5075094.516 1636512.647 3443331.249 2199435.444 4610505.925 3159558.125 3140576.127 0 0 0 0 0 0 2370011.917 2260577.764 3101986.022 8745440.797 4215631.97 1964907.262 2969740.377 2010169.245 2017338.792 30894302.71 4475179.926 1796103.87 3429145.272 2496348.644 0 2466050.574 2447649.535 2551226.485 2589626.458 2402057.03 2469861.191 2188722.401 2847200.777 2655107.474 5471970.097 7728895.522 2085882.692 9502316.45 4583278.002 4221322.539 3171409.065 4213948.383 7149888.748 3037958.252 3865350.943 2279139.191 2600642.099 2506992.042 2159712.191 2561941.083 2762795.833 2613329.334 0 0 0 0 0 4660368.638 1687362.264 1992093.148 4717519.288 1422931.759 3717120.672 3576425.199 2978835.895 2901551.607 2238026.526 3397421.194 3178083.191 4022773.775 2674176.389 3292098.981 2169886.321 5110200.23 231175.1345 6654333.797 1616504.023 1993268.808 1489427.177 2472865.869 2250118.812 2521138.808 3776150.931 8060217.864 4194799.849 2711208.918 4607435.469 2361841.211 6009503.424 2865773.357 3981225.841 2522788.767 1912160.649 28876898.2 4650277.509 2834562.235 3054724.701 0 774643.713 0 3481076.704 C16552;C18999 Nornitrogen mustard;Fosthietan 2M+H;M+ACN+H Multiple InChIKey=TXFLGZOGNOOEFZ-UHFFFAOYSA-N;NA 283.0323 51.4 4;4 283.0811_54.1 0 0 0 0 0 0 4082902.021 0 1635647.288 270761.2037 0 0 4475504.998 0 0 0 0 0 0 4017519.677 1441532.224 0 0 0 0 0 0 0 2333721.375 0 0 4040211.875 7555068.648 0 0 0 0 0 0 1771406.43 0 0 4165788.061 0 0 0 0 0 0 0 0 0 0 3999700.721 1650324.711 764819.3697 0 373869.2723 4792636.745 6504051.645 0 0 0 0 989964.7586 0 0 0 0 0 0 0 0 0 0 1843630.088 2900928.852 1500154.837 0 561422.3663 0 464460.2984 0 0 5427228.118 0 0 3564346.34 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4725730.633 0 0 0 3015253.318 0 0 0 0 0 1001530.825 0 0 0 969531.3438 1202184.166 0 0 0 2326955.247 0 0 0 3163837.16 2618593.094 0 0 1324642.567 0 0 0 9404517.726 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4688372.594 252722.8803 246976.2657 2802138.45 0 1821156.754 0 0 0 0 0 0 0 3204175.331 0 1770229.736 0 0 0 2593688.601 0 0 0 5559692.797 0 3852046.264 0 0 0 0 0 0 0 0 1310628.988 0 0 0 0 0 0 C03993;C04812;C04858;C10110;C10181;C11351;C16491;C16803;C18419 4-(beta-D-Glucosyloxy)benzoate;4-Hydroxybenzoate-O-glucoside;1D-1-Guanidino-3-amino-13-dideoxy-scyllo-inositol 4-phosphate;Apigenin 7-O-beta-D-apiosyl-(1-2)-beta-D-glucoside;7-O-(beta-D-Apiofuranosyl-12-beta-D-glucosyl)-574-trihydroxyflavone;Apiin;7-(2-O-D-Apio-beta-D-furanosyl-beta-D-glucopyranosyl)oxy-5-hydroxy-2-(4-hydroxy-phenyl)-4H-1-benzopyran-4-one;Apioside;Neoschaftoside;Schaftoside;N1-Amidinostreptamine 6-phosphate;1D-1-Guanidino-3-amino-13-dideoxy-scyllo-inositol 6-phosphate;Isovitexin 2-O-arabinoside;Glucofrangulin B;Oxamyl M+H-H2O;M+H-H2O;M+2H;M+2H;M+2H;M+H-H2O;M+2H;M+2H;M+ACN+Na Multiple NA;NA;InChIKey=NTDLXWMIWOECHG-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA 283.0811 54.1 4;4;4;4;4;4;4;4;4 283.122_88.2 0 0 0 0 883047.8655 1367915.93 5246752.988 0 1377059.593 913867.8926 0 0 398876.1857 803567.1211 5623883.49 878760.6157 244311.1349 4929317.158 10101219.63 0 1559514.865 591229.8046 0 0 1149717.025 1164478.702 0 0 779473.5431 0 3838619.815 0 3266490.469 3438034.56 543289.4341 0 537564.4549 191234.2168 442242.5016 0 730699.4378 783159.2686 0 164989.4794 911732.7904 833472.8807 0 0 0 0 418238.9297 0 2573689.382 91815.96348 3117194.692 0 0 2960915.782 4232023.374 0 2857210.258 248400.3001 1072614.584 0 0 0 0 0 0 3389612.203 0 5511242.184 4837544.647 0 1685968.709 1135023.978 2592226.756 0 2929211.649 259863.6823 795967.9257 3137963.94 0 0 0 0 2190144.338 4843654.827 366727.4783 0 4417382.995 136812.2739 377844.9612 361981.3646 0 118585.9739 0 0 0 0 297699.9553 358694.1989 2353407.206 2676310.009 0 1302628.025 434375.5477 2935687.066 610101.7372 712666.0987 1147043.84 312920.84 2592733.49 334097.9954 0 546805.2974 2938465.17 4647516.159 317890.9804 1824160.514 344422.2706 385307.8708 541691.6357 432752.15 4299575.014 1233728.263 6161829.967 322155.497 1387739.977 1512006.559 3561301.103 0 2105562.782 550149.5891 457235.3339 524045.0502 354447.7926 604969.829 529983.4828 412435.5778 459956.1113 0 0 0 0 0 0 0 1243577.4 237577.8137 723289.8799 2985578.541 122148.426 184235.9539 728447.8509 961132.8216 0 0 0 0 294621.8482 0 0 0 0 319847.872 1358543.044 1813885.117 1172819.788 209399.229 2998628.46 3711700.801 9707179.499 305994.1467 2816676.61 1546102.867 212098.4613 0 2082001.336 2540662.868 371999.3211 382014.7434 2049761.716 376422.5875 819278.9613 256965.2244 218722.6003 848558.5008 1662241.159 0 657845.6843 C15084 23-Diphenyl-3-(2-pyridinyl)acrylonitrile M+H Unique NA 283.122 88.2 3 283.14_67.7 0 0 0 0 2959178.72 2298386.426 0 5760142.671 3044282.765 3253017.256 727347.3321 1647671.549 1502303.848 1796180.902 1196513.438 9173275.839 2422726.328 5961061.356 0 0 950820.0311 2255121.017 932520.7866 0 1244179.045 1921801.362 4123437.051 5229862.348 1910790.843 0 0 0 1339073.581 2093906.116 7959030.152 6491404.764 2476626.106 866732.0213 5536067.033 2154622.37 2051619.992 1222279.459 0 2643791.397 2863528.349 2863032.319 0 0 0 0 0 0 653618.6339 0 6817909.959 0 0 432429.3621 1326309.229 4959551.882 0 4151051.791 0 0 616326.2003 0 0 0 1560780.846 3033023.35 0 1304473.918 0 0 2489947.058 2012666.968 6856902.974 0 0 1452106.009 0 4606096.378 1565235.813 0 1243575.941 0 1496622.723 2708941.029 0 4521832.288 11963473.81 0 0 1332289.712 0 0 0 0 0 0 0 0 0 0 0 0 924618.4306 0 0 2366736.865 1391882.058 0 4871510.222 1525322.634 0 2474188.463 917860.106 4372240.246 5873403.34 3966450.089 0 6181840.388 571574.7486 0 659231.246 2623391.572 6136291.704 1327245.086 667535.0644 1364221.667 3275778.822 0 3877839.013 0 1545516.48 0 5242696.385 0 0 4548925.986 3799730.027 945412.2756 0 0 0 0 0 0 0 0 0 0 3126555.355 0 1208387.595 5352193.096 0 0 0 0 0 0 0 0 0 1371819.594 840045.0583 0 1764017.41 960083.3514 6148354.659 5641989.314 0 1654421.419 1900513.334 4172440.239 2244086.253 0 2027042.041 1533263.988 5291436.842 1752746.951 6584226.352 2375445.818 1183251.16 4636578.586 1391364.508 0 0 0 0 C03592;C07571;C10140;C10755;C19780;C19783;C20519 5-Methyl-2-deoxycytidine;Fluvoxamine;Cucurbitine;Baptifoline;(R)-Piperazine-2-carboxylate;(R)-Piperazine-2-carboxylic acid;(R)-2-Piperazinecarboxylate;(S)-Piperazine-2-carboxylate;(S)-Piperazine-2-carboxylic acid;(S)-2-Piperazinecarboxylate;Cyclo(L-leucyl-L-phenylalanyl);(3S6S)-3-Benzyl-6-(2-methylpropyl)piperazine-25-dione M+ACN+H;M+H-2H2O;2M+Na;M+Na;2M+Na;2M+Na;M+Na Multiple InChIKey=LUCHPKXVUGJYGU-SPDVFEMOSA-N;InChIKey=CJOFXWAVKWHTFT-XSFVSMFZSA-N;NA;InChIKey=AOOCSKCGZYCEJX-UHFFFAOYNA-N;NA;NA;NA 283.14 67.7 4;4;4;4;4;4;4 283.1496_14.9 0 0 0 0 3960993.94 0 0 0 0 0 0 4274637.527 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7012308.095 38784.34159 0 3753562.722 0 0 0 0 0 4530453.472 0 0 0 0 56063.26809 3033971.299 0 4019108.576 0 0 0 0 392635.9432 398567.6402 450797.956 351612.8083 353171.8051 420846.3883 0 0 267830.4594 347338.7362 336753.5849 1069379.534 225928.6376 284559.134 1828069.925 255974.0701 253353.9804 270590.926 228579.2684 221796.9038 215457.8053 240145.0969 262694.5119 292831.5678 341509.0296 210563.9451 7839008.793 413682.9605 430561.2584 421581.6161 1690768.09 0 331109.9268 285717.454 0 268891.8325 0 278582.0456 450701.5694 315810.7997 276022.1975 322232.8354 228932.3122 353909.2745 425056.5763 377419.7533 383790.7938 379132.8565 0 159481.946 226743.7734 91523.47238 143982.1336 136110.1281 94014.03942 3740990.861 131030.5373 0 176012.9632 210502.6205 3283010.561 4827755.454 200919.2813 177380.3461 99473.2069 0 232680.6504 229478.2152 976951.4688 2642612.906 62128.30395 153783.7618 110492.2657 55328.95878 7296987.171 54676.0351 169672.2192 93922.38396 1290667.049 271457.7103 2498777.315 120305.2294 0 0 1203654.604 159069.0106 94015.98264 100992.809 94039.94909 2198065.798 105133.8221 120982.7672 187113.9614 225430.4769 296876.716 297385.841 97038.15629 141248.0054 144726.8074 111226.8382 126697.6512 123119.6015 110145.3729 102946.8514 115397.0202 105992.357 113345.7681 158073.955 175199.621 0 1226476.767 316979.1021 124187.2549 0 0 0 105599.5095 98579.35771 107505.3428 109761.799 146818.7056 134303.2267 148425.8092 6917669.532 6835967.507 95337.72436 721192.3721 2959670.527 91682.03248 139336.6473 122347.1263 529228.6419 4377971.048 7910212.126 138303.3261 140357.5378 134981.3869 109547.7159 118451.0102 111060.5044 123927.9874 121898.2423 C15179;C16362 11-Diphenyl-2-(4-methoxyphenyl)propene;368-Trimethylallantoin M+H-H2O;M+2ACN+H Multiple NA;NA 283.1496 14.9 4;4 283.1629_63.6 11997420.43 10842235.05 16342535.4 19021058.56 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22336685.05 19450824.16 12749975.9 12049600.5 14740085.04 21689742.94 1579134.397 933147.4963 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1219573.039 11354914.7 11957677.23 18659080.68 15016919.59 16082945.97 14540591.12 1002824.291 946631.6863 0 0 0 0 0 0 6699000.794 0 21125761.27 0 0 0 0 0 0 0 0 0 0 893795.8404 0 0 5861057.451 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11333733.07 9785849.143 19744369.3 14528364.15 20063687.8 15808928.47 0 879310.1013 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 793750.4496 951395.2917 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6214665.768 0 0 0 10633616.99 8586800.467 19591848.57 14302204.67 C09050;C13664 Bonafousine;Bufotenidine;NNN-Trimethylserotonin;5-HTQ M+2H;M+ACN+Na Multiple NA;NA 283.1629 63.6 4;4 283.175_28.2 0 13449762.16 14910607.93 0 11424582.03 10486972.98 407010.6411 0 2431226.292 3617285.244 759411.9807 907449.6313 1730252.842 0 598663.2816 444393.3153 0 0 3245554.086 11571609.49 539982.776 0 0 30714403.06 10705320.11 11411556.83 1951764.749 9212966.821 0 14108904.13 2810536.126 16439293.19 394688.7488 3209505.305 0 45380164.17 832250.8713 904672.5566 0 1471881.015 481443.1396 4794409.604 19698531.24 7633401.835 10879889.36 11778913.57 33930274.82 18391726.89 14648751.56 11135346.02 2870865.472 9190127.893 5649673.672 5427802.026 3618071.143 38393675.01 5062369.199 2542818.19 1448488.887 3113161.857 2638438.709 2945938.338 3637335.68 2236140.535 3404553.453 3005679.935 10203595.19 3239023.613 3429541.574 3329574.115 4938181.342 3686103.119 5039894.471 5158225.94 4435897.909 3648887.395 3119163.764 3040153.392 2940713.195 2622580.743 24698593.23 4069038.424 3234425.758 21414633.03 2941823.665 64241494.18 3574995.357 3673846.976 2923068.87 3322864.389 2571475.665 5338338.824 6261448.329 6183535.712 4310686.893 6830480.624 10999164.8 13034887.11 2019922.574 13221803.18 6430219.749 6053225.585 8386034.278 4560994.921 5331194.284 2687898.992 3519054.467 4651070.53 4895297.417 3694714.312 2093095.332 1777794.769 7735137.977 3957822.081 0 3326209.742 2410422.794 3324734.124 4696988.435 2502360.172 6824572.545 6183016.074 3453206.458 8614275.306 5144857.609 4327178.805 3530141.403 5533925.329 6323804.388 0 6251252.22 67055918.1 5575365.596 27493118.33 7887359.774 3107481.019 4222422.715 9309813.837 6631194.425 4543252.054 8585546.113 8315162.462 3799713.783 4690096.15 15391515.22 7210270.741 3029289.651 1759001.849 3347908.971 3381742.773 2856065.241 1930468.1 1469693.183 2543366.236 2266698.857 2433527.617 9814111.47 5006053.644 13556253.9 58343920.25 22538131.92 7228259.866 26704432.51 1047588.648 4614150.732 6139976.895 3903047.17 3492175.371 3436726.084 4806625.841 3102180.124 4767279.01 2744754.07 39181987.46 5992807.636 15902707.29 3153288.656 6378485.149 2357006.99 2586199.28 2392990.551 2077071.713 2793721.949 5171040.512 3378166.248 3959352.262 4215908.836 1930056.261 2982652.408 9216127.579 1328442.721 - - - - - 283.175 28.2 4 283.1902_12 0 158612.1419 0 163511.2257 0 161237.7448 805261.1865 180394.1563 181882.4083 174700.5853 200266.0032 167442.2538 143366.5123 947133.6795 201793.9337 462538.9764 1093928.758 202406.4082 183128.7227 0 190127.0068 192755.3567 192195.9904 0 180048.444 163372.0454 149900.4553 0 194842.45 0 188329.5671 0 189878.5579 166284.6567 189050.5982 0 201597.7791 190371.5897 195973.7982 179843.7432 487437.1837 176946.7999 0 277974.1624 0 168037.9412 0 143621.8795 0 165315.8533 206162.445 0 236927.9564 247787.0625 1189919.903 0 0 255404.9656 289888.4713 242282.2009 479180.9903 239842.9853 267121.0736 274426.7394 266641.5926 238268.8403 248557.7529 222797.3281 221164.9902 230118.887 188850.7628 188161.2492 287643.8844 201529.5003 180199.0783 198075.5749 212533.3554 254821.0796 208072.5445 210650.1518 0 204831.8304 154616.1666 0 184078.9373 0 209067.6936 148546.4906 201257.607 778733.0958 205682.2306 184889.238 199414.5028 205604.9659 224115.7173 0 0 179613.7315 135702.0607 0 267564.8739 233228.4185 202037.5056 208259.1796 172935.4919 804111.7958 216342.2907 198856.7885 255296.4607 206727.9143 182109.9519 209250.1639 230463.2301 231374.4854 156322.3185 183362.6348 183789.4193 215841.4051 201141.7272 242585.7862 245726.6388 207750.7902 173280.6715 0 207367.6221 239816.3768 518865.4431 227444.3159 185861.4347 389481.2631 202754.1284 0 177821.0021 0 208492.7386 218545.6243 230938.321 161810.486 1311925.333 459185.4916 226615.6036 208012.9578 0 0 0 231375.8895 0 157909.8967 264718.5735 250335.8166 242365.7327 251504.4658 231667.6971 225800.3307 255400.5939 256305.8123 0 0 0 0 0 0 0 0 0 251458.8265 241334.2378 227383.7534 190406.4805 177242.5051 317057.1283 978171.1357 217537.4933 140296.4466 144428.1017 171408.2448 177490.5652 861404.1107 191124.4123 218144.2829 158483.1071 241016.8911 256405.1309 201770.4239 194869.6707 247421.9971 196577.4782 211954.3673 230938.8876 131187.9821 224997.7415 C16508 12-trans-Hydroxy juvenile hormone III M+H Unique NA 283.1902 12 3 283.2021_14.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8648130476 9669275961 13713475085 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C10756 Cadiamine M+H Unique NA 283.2021 14.3 2 283.2246_88.8 1108799.639 690262.0322 839868.4595 977679.0608 974643.7855 1128663.499 845422.3615 1012126.795 597145.0451 758272.82 1072552.485 1067808.813 1227143.349 481466.3318 1609919.546 901084.1526 315538.6976 1143133.873 835605.1957 928698.022 729370.56 719787.979 716363.8828 1078610.112 778198.4865 647009.3591 1199320.46 1538099.493 1166872.176 1885480.347 919724.5188 1063704.842 1007843.865 1187088.053 1042486.571 722371.5028 1427984.515 979423.9789 1066771.583 1294360.2 1181377.106 1129247.011 289901.2409 1341817.421 444753.9409 1016913.45 902838.9035 666374.2695 725318.8439 521961.6057 714164.9957 790134.2739 604701.3308 635185.4988 1195780.008 919873.8341 1337176.577 1034402.796 1055522.594 823762.9006 593321.0976 859609.881 1496655.575 1224419.13 1315160.841 1010793.903 693616.8497 1102478.31 1126682.611 661927.9155 799252.4124 1210012.464 880516.2517 994338.9456 1053939.24 1114013.9 1418173.068 764451.0711 1327116.119 1334431.068 1267472.837 1140247.261 861377.2485 905325.0091 643944.2813 0 814909.0943 545154.9583 915619.2558 1043025.831 846210.0146 943029.1017 609087.5094 543543.7013 1645204.571 1105005.491 723942.2676 538162.0145 744797.8491 645519.1878 486667.5697 734786.0265 975260.6563 889889.2392 733620.2801 864542.5433 1194205.313 1054207.575 1043794.556 1503051.422 1279390.532 1270088.003 1665730.144 931440.1785 1021117.255 888127.3915 830491.7638 1087082.561 1383001.644 1083475.144 526349.8319 707790.6752 643987.4085 1008769.252 808572.6504 801053.0669 686255.3438 1452689.235 1522383.188 1141731.655 1448939.489 761329.2785 940270.515 766230.0349 1068877.695 916291.1683 965444.4085 915270.0937 897262.1415 812062.8569 896904.8156 1410595.106 795156.6875 990699.345 1217091.249 617975.1555 938345.8618 994563.518 856964.864 548891.9579 986422.2599 1329453.359 939198.6016 775760.9562 922319.7692 1436152.981 1170929.871 1523051.596 912337.6761 873133.4559 1282336.105 1247906.551 0 0 0 1080304.091 705684.7755 449006.7335 994862.0521 1171240.812 846642.1262 1027550.032 577410.6123 808996.7503 1146401.196 1158496.339 902481.9149 875048.3604 1135803.235 930004.9544 1023667.209 809538.1724 1312183.124 598080.715 1651774.313 1112105.493 575595.7205 1077530.807 901729.5638 726501.7014 1169149.194 C15465 6-Oxabicyclo310hexane-2-undecanoic acid methyl ester M+H Unique NA 283.2246 88.8 3 283.2248_11.8 634802.1518 473888.9065 252004.7804 244435.1021 254269.6398 250601.7684 256259.1979 243997.5519 262293.1334 250252.5717 247856.9895 220195.3442 250622.8528 286982.2888 275302.3697 311178.0708 256775.6637 252611.6077 272928.0726 225479.0789 235874.4599 223089.9224 239166.8292 225474.6612 243668.837 231875.8657 254176.4671 230297.7533 276817.6307 295533.4932 285454.3772 248362.0095 245955.7847 223589.5207 239256.3875 248610.4031 236340.1225 227839.3197 240072.8533 227775.0627 242185.1022 253936.1056 274246.3456 267926.868 186491.5305 257427.4709 240852.9737 218850.3643 214884.5011 260576.7531 246555.6081 266567.9861 225869.1608 288415.0487 311910.5397 282757.0491 414850.528 305109.6635 149983.7993 265099.4784 242461.7783 220578.605 300085.8211 407718.9524 331238.3955 181665.0492 247306.3336 240933.7193 214483.4741 236296.3263 233319.3988 214924.4065 215653.5922 209009.1963 238065.7578 248539.1706 290397.3441 357180.238 346221.5462 373728.5089 407555.5033 287910.1303 326581.0465 238266.5848 237788.908 163614.6939 183889.3507 218431.5934 185103.182 226277.15 281443.1211 191053.8695 258095.2411 263189.4046 306246.2049 226135.8743 224056.0162 200067.658 210318.4955 163788.3079 191825.1261 186193.6337 191439.4539 224661.5282 219162.3078 222189.0593 234235.5013 262010.6826 282712.9459 464759.9128 372309.5391 382533.7284 392839.8004 362723.4532 276282.4919 339862.6853 259322.3633 254248.7874 181863.0582 187637.9664 212189.1995 171603.4995 211380.5476 244987.8096 220578.5387 207250.5604 259710.7003 381097.1479 357315.3212 453262.4238 346524.4942 270363.6834 233655.055 241887.4121 271771.1931 231888.0367 197111.1608 202970.8587 202974.2503 240528.3537 0 353488.639 309499.7211 338592.7772 321604.3046 317654.5209 221046.8695 147578.6293 242640.0427 193059.149 209030.0817 238065.7778 198030.1282 191215.0368 234975.4682 187667.6255 406072.2559 418421.038 257355.0294 252812.1767 190945.3252 257729.8093 0 0 0 166837.0103 214038.1598 199749.9456 230631.3788 363860.2289 355958.9797 391851.7404 266761.3558 236765.963 225581.5983 258771.8275 157545.5009 248523.3294 265353.7647 174447.9675 200119.3097 212677.687 363673.9221 462385.6487 447476.2314 379980.0987 264094.0275 197576.547 151547.9388 200326.7385 272429.0899 C15465 6-Oxabicyclo310hexane-2-undecanoic acid methyl ester M+H Multiple NA 283.2248 11.8 3 283.2248_256.9 1619063.681 1339653.455 832092.6507 872834.8239 1201131.644 814129.5563 995446.579 820691.1064 915305.72 950095.9114 1224032.564 514917.4972 1030262.931 1221907.496 1416743.964 1268686.941 1005026.227 1255644.83 928104.5054 1002897.217 697663.2966 764446.3305 691401.3345 785974.7369 771914.17 697059.462 689827.0642 1843049.056 2168508.39 1051362.382 1124860.701 509503.7705 1252811.286 623896.2076 1268581.583 803388.8256 1015220.102 1501354.633 823127.2297 607875.7764 1247000.498 723347.5903 1559896.847 972357.52 666212.6511 648348.822 899705.2853 664243.111 893566.2403 762511.6543 1085050.566 742018.7899 919901.1314 711998.0966 1188223.713 1128654.477 1481350.778 1013167.891 790999.1544 667586.9791 736513.8221 748767.7935 888433.4533 1495922.798 1156477.453 710701.5775 787008.0228 1151614.26 860167.4609 568862.1478 734849.5202 887764.1405 1148904.68 888119.3512 1144896.786 1254195.123 1085322.362 1308073.803 1638256.131 1316033.317 1666060.349 1334398.509 1918950.821 446236.8241 1467212.194 0 750070.0997 1043573.129 921687.1628 991341.9882 738576.838 1141827.207 296584.9539 1108939.484 1000444.163 1124672.126 704854.5696 655710.5822 766182.2632 749069.739 815086.6602 863568.4823 371614.255 1036443.219 957919.0196 699025.3862 903254.4758 812286.0027 933428.7249 1895702.049 2199130.738 1679027.514 1245997.28 1001162.027 1856784.134 1421462.852 1197456.848 895623.805 1132462.957 694387.3192 731402.1823 812766.308 1150877.199 670664.5166 1229467.628 665597.1347 792211.0586 1781506.61 1295110.62 1703861.261 992281.8005 1340228.547 901109.6592 582644.9832 751851.3484 1022926.391 590033.3034 863676.91 1106730.14 936730.4941 1294581.962 585444.7615 771158.2142 1021048.834 895251.9274 1368828.884 1130374.482 984387.4109 836323.2673 552273.7138 718656.5135 955140.4951 1036637.9 848662.8788 1087377.225 1249101.538 1485756.536 1352000.247 977840.9027 902477.7013 752926.9587 787825.5005 0 0 0 1121949.592 1076727.567 352475.551 1120876.542 1438139.037 2051032.007 1487352.896 1205863.614 782010.6315 736906.4522 434342.9729 568670.7674 1085858.911 708249.3875 679885.8493 1204421.168 1049360.588 1013320.9 2182075.664 1914865.63 1057938.46 880226.2896 1043109.161 736762.7984 984493.4411 557092.9563 C15465 6-Oxabicyclo310hexane-2-undecanoic acid methyl ester M+H Multiple NA 283.2248 256.9 3 283.2632_158.3 11420230.08 6533274.014 8854503.986 9420410.933 5206526.468 7855177.506 3283158.267 7161012.152 5004726.211 8761257.565 2060724.491 10078337.12 9346978.237 6454892.132 6423949.499 4837522.657 4947543.665 7929759.068 6928635.048 6746599.803 0 9347197.441 6076135.639 0 3084892.647 4025312.556 6485491.77 4758174.356 6982607.07 3799361.192 5672416.024 5993839.367 4789493.726 3524782.722 4127913.918 5805299.28 8489479.142 0 4734123.691 2486735.552 6707655.439 6178758.006 5725261.86 4656853.248 4891166.99 3808138.293 4482235.078 4383468.334 5762058.426 9372825.984 11272297.48 7258212.289 6192476.411 2952431.746 11671639.14 3928666.157 3024678.066 6342878.87 4967173.612 3411523.392 4323779.666 7460070.936 4045188.536 7428183.609 2537679.84 480754.2124 5411150.719 5924864.632 4795317.503 5454981.017 7027186.998 3689429.41 3889150.378 2552472.318 4451554.415 2361085.775 7762054.303 4994917.881 2719304.276 6286443.912 4510594.773 2001823.871 2240693.175 4817470.172 1588870.382 3424880.504 7313631.291 2520549.125 6971355.173 2833187.952 4188774.282 8675317.017 4071697.08 3531213.68 4339286.9 5366472.449 8417487.472 7944208.075 4478447.173 8893462.283 1575080.275 690358.37 11489383.91 8648743.055 5284955.246 6172688.397 6274440.86 4204144.033 8200093.642 4594946.496 6698814.59 5618833.53 4731203.663 6098162.25 1537051.783 6142831 7622705.478 3062008.633 7886095.884 8295527.338 338215.2576 2621258.285 2944363.97 3162818.444 3635825.973 2897574.256 5510711.386 2229518.989 6169615.569 4377472.98 7305937.471 7132337.948 3530204.472 4803078.847 2230997.943 4727063.079 6089739.49 761316.1183 6516364.624 2630653.759 3683468.146 3688510.164 4579453.371 2159066.025 5089326.595 3233533.368 7703829.033 12276752.21 6525081.184 6497656.507 5089621.583 5072171.337 3325929.551 3447453.92 1283810.967 2696528.679 2274252.047 4247599.82 2193918.643 3203245.531 4252220.438 3348099.065 4477000.959 7081704.62 9416577.63 5858359.301 4733918.233 4715934.147 606405.605 2734806.389 6042570.556 5013956.067 1814489.987 6007958.82 4037870.091 2550071.57 4793141.067 4551261.741 8089052.344 2024694.469 4955317.938 6264612.514 6758494.6 4066074.206 3154444.135 2242936.863 2872650.127 6132913.844 9491413.356 10342218.04 8959538.719 - - - - - 283.2632 158.3 4 283.2632_25.4 14035600.02 7090796.934 5312135.198 5036113.283 2443351.468 4617901.562 1628413.834 2729531.141 651472.6042 2247050.98 3308936.036 1729584.177 3485351.33 1857924.225 2048628.878 3512016.574 3018525.749 972748.8795 1742767.032 2130949.605 2471566.509 1419139.464 2253208.279 1609196.256 3579763.163 2072169.18 1217829.834 1428649.122 1158863.287 1938697.416 1187824.487 1294152.966 381757.6952 711883.6295 1167019.625 2012905.836 2313488.637 1130953.135 2079164.272 1385685.601 1667297.877 2650684.397 1063840.722 1348314.345 2848940.369 1882496.774 4678681.264 4334751.271 7144042.691 6879281.807 8654934.274 7912463.874 3949424.87 1694258.574 2850016.77 3027866.742 2982982.726 2279641.826 1870354.637 2806038.718 2866703.886 2417869.756 1724931.742 4844310.689 2215524.099 2346974.505 1838138.292 4143277.523 493445.8183 2860120.264 1123928.839 1493858.969 1828688.84 353431.3287 1065793.438 288501.5756 1058550.249 1172014.497 951268.2555 2037133.363 1203981.181 1166014.59 1400754.419 2683610.778 2960648.343 2852818.803 1462293.652 856856.123 1096059.714 949865.2297 1299512.017 2906154.882 0 0 6888631.293 7430159.063 8375894.898 8033895.248 8450977.456 7615237.315 603967.2123 2754397.167 3813134.769 2573493.718 2244059.159 3002642.264 1127656.226 818865.8815 2349505.948 2674058.344 3299314.008 1425053.056 1078551.652 2049334.329 1810207.469 1139752 1257745.713 1174054.496 1396697.824 1371563.726 2065279.604 3609605.586 1517790.121 1668973.771 3230010.964 4334187.764 1589673.317 1449108.837 3549943.718 0 809024.061 793737.1902 1379000.809 1532939.424 3905937.916 987401.1241 1004538.855 1866976.805 897750.0276 860272.6541 3125235.194 2708837.222 5570030.976 5794185.15 5707445.81 4527478.391 5054903.149 6183742.244 2486816.395 1669166.055 1388934.254 1784885.675 2201518.524 1759316.742 1525955.258 1800879.747 1866950.044 2404275.161 2717754.527 2245053.736 2287177.568 1314892.051 1634631.573 2828181.617 2562732.359 1479738.6 1637637.04 1032084.347 754201.6941 2069899.142 2987391.808 1971254.745 1314757.535 1228006.697 1245030.479 1003897.531 1799569.77 1324645.774 2609560.694 1489249.307 1375176.988 2081889.078 1357017.36 1822519.637 1996327.595 2267376.552 941624.7172 5804870.777 5364397.301 5472079.678 16093576.68 C00712;C00712;C00712;C00712;C00712 omega-Cycloheptylundecanoic acid;(9E)-Octadecenoic acid;9-Octadecenoic acid (E)-;(E)-Oleic acid;D9-trans-Octadecenoic acid;9-trans-Octadecenoic acid;trans-D9-Octadecenoic acid;trans-9-Octadecenoic acid;trans-Elaidic acid;trans-Oleic acid;Elaidic acid;Acide elaidique;Elaidinsaure;(11E)-Octadecenoic acid;Vaccenic acid;trans-11-Octadecenoic acid;(6Z)-Octadecenoic acid;Petroselinic acid;cis-6-Octadecenoic acid;(9Z)-Octadecenoic acid;(Z)-Octadec-9-enoic acid;Oleate;Oleic acid M+H;M+H;M+H;M+H;M+H Multiple InChIKey=ZQPPMHVWECSIRJ-KTKRTIGZSA-N;InChIKey=ZQPPMHVWECSIRJ-KTKRTIGZSA-N;InChIKey=ZQPPMHVWECSIRJ-KTKRTIGZSA-N;InChIKey=ZQPPMHVWECSIRJ-KTKRTIGZSA-N;InChIKey=ZQPPMHVWECSIRJ-KTKRTIGZSA-N 283.2632 25.4 1;1;1;1;1 283.2825_16.3 542804.1383 170392031.5 0 0 1343065.012 1489733.751 0 0 374260.8931 0 0 0 0 0 0 0 0 516653.6733 0 0 100738.5637 0 2283153.842 0 1441027.075 1451889.334 4531630.861 0 0 6431353.685 0 0 673081.4955 0 0 651542.9658 0 929464.7448 0 0 0 2709993.706 0 2039255.49 1261532.578 1015642.112 0 0 173607694.7 171777173 731577.7846 631479.1842 1165577.395 1321835.955 27204187.92 698050.4312 900900.3949 566666.3183 731565.2519 520413.2985 645297.4775 680896.9103 680079.2441 552358.8684 486538.0666 472895.6114 504025.0342 394275.8456 496669.4562 489650.3633 463526.4401 501434.5552 1555381.632 1361742.092 519336.6223 510703.8444 552103.6563 1632205.039 531554.9028 510542.4379 549317.9704 568981.8367 495575.3102 546669.7648 521848.4869 576769.6043 506817.936 560932.4007 1888601.317 534516.8066 475547.6148 3019089.244 1308156.281 767130.8843 794993.0602 559542.4061 166853752.5 163320663 981339.7401 902596.0151 1647365.828 1491246.037 942823.6538 794676.7418 880214.7846 893202.7058 916213.2353 918813.9858 937531.1221 883547.7383 893236.1277 903589.8765 902521.6954 930586.8455 918591.0266 956577.2001 892897.5112 906172.5968 922057.2281 895211.0973 1423500.752 1271494.491 863674.9083 918537.3757 930408.742 878393.7315 916015.3425 916287.9948 896694.8532 940074.2638 940108.1255 862481.3952 887579.4733 860941.3498 846978.9167 872601.6305 793090.9612 874465.7802 3234678.986 929320.3319 1442050.339 1540034.077 832723.6024 885217.0736 174591670.2 157488106 0 0 0 0 0 0 0 0 0 0 2815061.619 5680469.05 0 366445.0342 0 0 32164800.66 13389654.09 44684200.6 0 0 0 0 0 0 0 0 0 671332.0946 0 0 0 0 0 0 0 0 0 767921.7188 0 0 0 0 164580683.1 1772074.494 C18786;C19670 Dodemorph;Oleamide;Oleyl amide;(Z)-9-Octadecenamide M_[+2];M_[+2] Multiple NA;InChIKey=FATBGEAMYMYZAF-KTKRTIGZSA-N 283.2825 16.3 2;2 283.943_79.5 1571340.111 3057482.66 1810574.573 1141644.782 216073.0265 924766.7624 297216.623 0 0 0 0 0 708423.8446 0 219807.9101 0 0 0 0 0 0 0 677135.8897 0 0 242246.2417 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416001.5206 260104.3582 2563273.644 2108712.453 2553426.174 3378822.944 1430762.383 1897604.683 0 467354.7219 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 844375.5421 565294.6067 464801.4557 636308.5163 0 0 0 0 0 0 0 0 0 0 712530.4902 618238.3603 0 0 422364.9027 0 0 379531.9604 0 1402065.461 3311581.044 3358818.813 3975952.457 1755059.273 2422411.571 201090.7294 0 0 0 1254562.835 462358.1092 0 217287.3586 0 0 261309.2306 173090.8664 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258109.073 0 0 0 0 558569.7935 0 2540800.02 1407988.3 1797105.35 1036974.672 889807.2856 1574001.837 0 238167.9094 0 0 0 0 0 350217.697 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1838847.688 2363508.897 1806897.736 1865535.302 - - - - - 283.943 79.5 4 284.0031_53.7 7075099.008 7087423.29 5179763.65 6218991.196 1605678.93 2530604.079 3027760.532 2288569.58 1160840.394 932399.1555 2474324.053 2402756.812 16575195.12 1068504.514 3745934.942 3505143.198 3343347.382 10441502.21 4537337.025 2376174.231 1714939.747 1493767.154 3981852.447 3650227.106 4481952.232 1455964.901 3095098.566 963347.6009 2356755.672 4860375.001 796530.3449 1849078.649 3201791.418 1510609.908 954484.3524 2034945.854 8323152.966 3357929.008 2216609.805 4172507.653 2074153.337 2267452.472 4505241.931 4938812.81 1955990.207 1732164.222 6621762.047 6567278.704 6987011.259 10389093.52 8946863.877 9363956.874 1829622.165 668043.2098 2728732.398 3408388.233 1197850.8 3255562.757 1803703.283 6079831.863 4111914.943 1753241.682 8876973.609 5539556.683 2170641.549 1512707.398 4957579.937 2021641.228 2500084.284 1992654.534 5664344.132 4221298.377 462984.5084 1421310.189 1042627.809 488309.9765 0 794495.1331 896163.7466 2047621.086 1453219.324 5296906.126 1892734.79 2873323.871 991852.2694 10915843.46 1507032.188 1505947.209 3410381.891 3603681.014 8727544.687 3866444.012 2103614.072 926764.9857 8526201.118 8796903.401 9338972.52 6696861.774 6217306.679 6036853.672 1555301.67 3468605.555 2739344.364 0 9855053.758 4910578.839 2802085.673 2153319.72 5066338.107 945731.7504 9431727.018 0 2397026.617 2881912.148 0 1494139.792 1580312.176 3724066.301 1082615.635 1567197.022 1092813.832 2037696.219 0 3115267.896 13361770.24 2378566.789 2637031.245 0 4718546.66 15031302.35 0 2500151.764 5554330.537 2574402.081 2401503.044 2407174.026 1368568.807 1475283.491 1266444.457 3098032.715 1468060.087 1345406.941 5675699.882 6162479.262 7029284.88 9700435.491 8386157.295 8683944.701 2008845.512 1996985.465 4817610.377 3824877.308 0 2936124.091 5329760.549 0 2132600.013 2372338.172 4620301.704 1579060.381 2122812.624 1989210.274 443388.8609 0 8196762.352 1554903.788 1648961.41 1903441.332 602121.4968 2162552.439 5082676.084 1229940.623 5597168.818 1159550.681 2518376.478 5823905.989 0 2642471.129 0 1042065.92 1667345.658 1506154.105 0 2917725.489 1498473.521 2691693.631 647389.8525 7937594.698 8191563.088 9699901.341 11438059.87 C01285;C18746 26-Dichlorophenol-4-(14-naphthoquinone imine);Methasulfocarb M+H-2H2O;M+Na Multiple NA;NA 284.0031 53.7 4;4 284.0093_66 3494570.677 6536071.4 3161648.262 5495622.221 0 2399605.656 0 1984577.557 633383.4843 0 649759.6017 0 7627357.636 0 1839188.22 1646615.941 1526066.91 1102465.621 1252798.059 1600942.567 986808.4153 0 0 0 0 0 0 0 5022186.331 0 0 0 842017.2935 7005485.055 0 0 0 0 0 0 0 1223650.115 0 0 321066.7826 6118450.819 4378522.731 7550444.82 4924900.8 4933421.783 3090240.365 3367482.857 0 2104301.523 0 0 2263766.828 0 4145815.455 1741463.505 0 0 0 0 0 0 0 0 7179953.777 0 0 0 0 0 0 1931443.965 5187059.254 5667857.82 5434030.978 3726198.826 1974174.732 0 2559865.995 3122416.059 7203348.314 4525319.064 6244545.508 0 0 0 3540490.954 6955534.387 0 0 3099322.599 2730227.593 5068382.089 4595614.693 3038131.757 3169354.037 1099664.968 0 8060409.656 0 3476808.137 0 0 0 0 0 0 0 0 1761192.329 1845511.701 0 7688905.37 0 2821527.687 2174077.63 0 0 0 1497150.874 2924852.623 1383160.136 0 2178674.851 0 8179841.119 0 2814187.059 2392590.201 3872358.199 0 0 0 0 2609065.295 0 0 1556626.538 2893934.488 3179156.215 4311465.358 3463013.444 3018582.516 2671673.742 0 1756015.951 6243445.489 6366287.432 0 10268037.91 1775100.761 0 6734968.884 916601.1038 4162956.636 1713275.439 2596863.315 4017862.913 2453655.143 2476780.532 0 0 3157777.776 0 0 0 2476824.692 992833.008 0 2658652.326 2114126.031 3017674.855 0 2755973.635 1594343.725 1817591.48 7164645.542 2825500.371 4765689.183 0 2385641.13 0 1959457.049 2913551.147 3095000.767 3527787.465 6493683.639 C08233 Risedronic acid;Risedronate M+H Unique InChIKey=IIDJRNMFWXDHID-UHFFFAOYSA-N 284.0093 66 3 284.0208_110.1 3866177.604 0 0 0 3945724.66 3327238.293 0 1909263.888 7190573.815 5216894.593 3206250.148 0 5367094.117 2886576.519 1423145.08 3701062.154 0 1502216.746 2712555.888 1319537.062 5064267.246 4178246.374 1806591.459 463756.3969 3104804.732 3146383.24 5909423.184 3025755.227 1830007.279 2669470.931 3267062.681 2084642.539 9755762.404 4240792.669 3470048.423 10951542.69 6933257.774 2876819.231 1577611.972 1459580.838 1217066.441 6604676.735 3967513.754 4132444.121 4794646.652 2928022.625 0 0 0 4516626.306 0 0 2268386.392 2006278.521 3573247.512 581092.1579 1887566.069 2703618.174 2934825.833 3816333.038 0 513609.9709 1935541.51 2912467.285 0 0 1843738.158 2063463.572 14223029.57 3388686.802 2112345.812 1679225.667 807624.9052 907734.9438 1721026.491 5839850.28 2578606.746 1273232.69 1795881.792 1985327.026 2167911.379 1498042.026 4660711.513 5099097.715 2589321.347 9160087.883 2447996.698 2858719.544 1035742.261 2259119.71 1896913.073 2564040.892 2436569.763 2853817.052 0 0 0 0 0 0 783886.7141 861782.4168 1894704.109 2727542.984 3711507.537 1074655.183 2348540.259 1272836.256 1306556.101 5159658.946 4681431.785 1369774.407 4239817.348 1093036.952 893787.5478 2353195.979 1368228.615 1536709.665 1709529.319 1243800.008 710895.2309 805833.0011 2000050.48 1554851.512 5972691.054 9118488.177 1145530.018 5281521.796 14426684.67 10185025.12 4859337.923 4041736.341 7214593.634 2333486.182 6674917.679 1855252.588 1524974.466 2571506.415 1750838.743 1775077.748 2277923.453 2064630.407 0 0 0 0 0 0 0 0 1375026.346 0 644310.0209 485997.5345 3070577.249 4212574.848 1871380.202 2020010.133 1999019.68 4221931.57 1296478.092 5882246.516 3794646.182 2112387.511 0 6685303.037 2558320.665 0 0 2639839.681 4224950.793 2237449.013 633423.6025 4028789.303 4364254.609 9567723.504 4859433.296 1808887.071 7092016.901 1620826.791 3500100.113 491036.7991 5618831.281 6361014.914 3038527.577 2449200.15 1401349.378 0 0 0 0 - - - - - 284.0208 110.1 4 284.036_51.4 0 0 0 0 0 0 0 0 2242249.099 0 0 0 0 0 0 0 0 0 0 0 160658.4195 0 0 0 0 0 1185973.235 0 0 0 0 0 711793.5094 479303.2627 0 778524.8557 0 0 360251.706 171984.1244 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2741265.74 0 0 520504.2611 0 0 303897.6576 906080.545 0 129289.5523 0 0 0 0 0 0 0 0 0 272430.0104 0 0 0 0 0 0 0 0 0 0 0 0 0 284165.4955 0 482345.1422 0 0 0 0 0 3331722.761 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1285811.133 0 1244333.69 0 0 0 510380.6339 591059.8677 0 751065.6378 0 0 0 0 0 0 0 0 0 0 0 0 0 176273.8686 140397.1394 0 0 178377.7809 0 0 0 0 0 0 0 0 0 0 0 0 0 0 562095.074 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2259111.805 0 0 0 0 0 0 0 C00029;C00052;C03733;C15650;C15651 UDP-glucose;UDPglucose;UDP-D-glucose;Uridine diphosphate glucose;UDP-alpha-D-glucose;UDP-alpha-D-galactose;UDP-D-galactose;UDP-galactose;UDP-D-galactopyranose;UDP-alpha-D-galactopyranose;UDP-alpha-D-galactofuranose;UDP-alpha-D-galacto-14-furanose;UDP-D-galacto-14-furanose;23-Diketo-5-methylthiopentyl-1-phosphate;5-(Methylthio)-23-dioxopentyl phosphate;2-Hydroxy-3-keto-5-methylthiopentenyl-1-phosphate;2-Hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate M+2H;M+2H;M+2H;M+ACN+H;M+ACN+H Multiple InChIKey=HSCJRCZFDFQWRP-LPTOLDDLSA-N;InChIKey=HSCJRCZFDFQWRP-ABVWGUQPSA-N;NA;InChIKey=HKEAOVFNWRDVAJ-UHFFFAOYSA-N;NA 284.036 51.4 4;4;4;4;4 284.0641_50.5 0 0 0 0 513629.9333 3166530.266 208753.6938 184801.2927 11802037.46 311687.0808 534748.1066 849721.1758 1497176.375 421232.9705 451805.4601 474132.9924 560454.3343 229118.0327 201890.1025 713821.9935 784509.8526 0 184600.6495 377367.9622 557605.5039 0 3135581.144 546812.8708 2010882.953 0 0 949677.5332 453588.3022 0 0 1479965.434 3568116.729 644997.9544 1401900.049 1736271.791 0 0 0 397422.2334 281772.2762 465977.3574 0 0 0 0 0 0 0 0 0 0 2482733.538 0 189601.5268 1798443.362 0 138850.838 0 0 0 156066.0084 0 394515.4176 8787631.55 1003810.121 0 1851385.081 0 0 2058357.765 1148317.183 806745.4356 684841.1697 1668870.724 1946097.957 1147677.023 771658.1127 1119293.626 4391759.594 456373.1203 3590137.858 3367383.589 537685.6197 0 2772049.519 1118588.515 0 0 1319459.584 0 0 0 0 0 0 641984.3183 524592.8826 947395.7403 936306.6369 1148766.739 0 1142696.625 0 0 13778421.09 865360.969 496397.1478 1017207.604 0 0 0 1011588.272 879796.6982 662971.4361 0 0 516950.5789 842950.8229 893690.5689 1294571.653 1682007.049 640620.5745 1217612.856 1257161.625 1388857.924 939951.6848 672953.0288 1197755.543 831772.3428 1613667.3 629417.201 738789.4313 785398.6563 0 990335.7238 814002.2846 0 0 0 0 0 0 0 88931.24383 247737.1413 738516.1859 591724.445 495918.8756 620224.231 613284.269 0 2614635.334 0 268911.0737 1237453.749 891335.611 504818.9706 0 0 0 3087776.694 578665.7115 120147.726 19986.12334 856688.2522 649647.7687 820200.8831 0 710791.2273 0 4004964.399 351815.966 0 0 0 1202182.126 1763870.873 725679.1997 11728922.03 1314185.779 0 296108.007 0 0 0 0 C01294;C03954;C13731;C14481;C14633;C14656;C14678 1-Guanidino-1-deoxy-scyllo-inositol 4-phosphate;N-Amidino-scyllo-inosamine 4-phosphate;N-Hydroxy-2-acetamidofluorene;NS-102;1-Hydroxy-2-acetamidofluorene;1-Hydroxy-N-2-fluorenylacetamide;N-(1-Hydroxyfluoren-2-yl)-acetamide;7-Hydroxy-2-acetamidofluorene;N-(7-Hydroxy-9H-fluoren-2-yl)acetamide;3-Hydroxy-2-acetamidofluorene;N-(3-Hydroxy-2-fluorenyl)acetamide;5-Hydroxy-2-acetamidofluorene;N-(5-Hydroxy-2-fluorenyl)acetamide M+H-H2O;M+2Na-H;M+Na;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple NA;NA;NA;NA;NA;NA;NA 284.0641 50.5 4;4;4;4;4;4;4 284.078_48.4 0 0 0 7662764.008 9448643.529 13136055.6 6950265.593 0 0 7442534.865 6054248.792 0 0 0 7271335.57 0 7402024.137 6956730.001 0 6101284.245 0 0 0 0 21256459.83 0 0 0 0 0 6026601.318 7689176.295 0 6879730.114 6571203.886 0 9336046.563 0 0 7486808.849 0 0 7047650.438 0 0 7278936.822 0 0 0 0 0 6166801.942 0 0 6471918.738 0 5609705.153 5706867.159 0 0 0 5691428.474 0 0 0 0 0 7131087.352 0 0 0 0 0 0 0 8301979.957 0 0 0 0 0 0 9024934.529 7094487.914 0 0 0 8442971.846 0 0 8920786.825 8996481.401 0 0 0 0 0 0 0 0 0 0 4768101.018 5098911.057 5274360.18 0 5448072.043 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5253099.709 0 0 0 0 0 0 120599122.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11984106.45 7196157.681 0 0 0 0 0 0 0 0 0 6980608.738 0 7952973.731 0 9111676.901 8255556.123 0 0 7471362.322 0 5976321.203 0 0 0 0 0 0 0 0 0 C04452;C06860;C18882;C19053 4-Nitrophenol-alpha-D-galactopyranoside;Bupropion;Pentanochlor;Monalide M+H-H2O;M+2Na-H;M+2Na-H;M+2Na-H Multiple NA;InChIKey=SNPPWIUOZRMYNY-UHFFFAOYSA-N;NA;NA 284.078 48.4 4;4;4;4 284.0796_100.9 0 0 0 275143.7137 1490921.808 1067700.01 1387900.342 1418814.835 4179384.274 668844.7728 3406352.193 3769149.877 5009533.423 2925277.674 1227145.328 2555300.802 1867108.749 968406.1572 2706354.719 665883.7235 2183265.567 0 1141517.721 2563529.645 535207.6291 1122687.943 933984.5015 3085526.299 1773938.466 1732716.158 1783557.266 2747860.115 3574328.018 2046000.596 1431801.422 3719368.727 5674289.802 0 0 1087851.957 0 0 1151419.611 1586766.798 201922.5507 239755.9208 0 0 16130.67252 0 523350.3694 520135.1405 0 0 2260312.288 0 1007899.247 1682344.455 2497788.879 4271748.789 0 1574606.302 843067.3876 0 806421.4693 0 1084160.63 1639134.77 967082.7175 1617540.823 1070090.105 1104460.368 0 0 7584885.975 1503323.075 1398923.205 0 773253.1255 3998242.408 982719.198 0 2049317.647 3564575.756 0 1376273.894 1249594.304 1054551.043 1493268.061 709345.4846 891125.5524 2897919.733 472944.767 0 0 0 0 0 0 0 0 0 3071170.702 1110608.745 1550971.088 0 800806.0406 0 0 7320663.799 0 485722.0705 1080410.206 766704.0174 0 805579.791 0 1359363.157 1802584.88 767791.6593 0 0 930778.3989 1790512.588 3655365.72 2092770.149 0 1566394.29 3522665.809 2481463.646 0 1081986.336 2429742.739 0 2265758.931 0 642643.5898 789560.9355 0 1122244.761 0 0 0 0 0 0 164690.3853 0 0 0 2213919.576 765229.0128 668493.8222 2547787.634 1096211.339 967269.3379 955072.6733 978403.9466 2007242.051 3156846.777 2428255.421 1221735.936 677442.212 1553763.341 0 4445521.073 0 0 0 1181309.905 1544127.258 958946.1039 510434.6858 4312342.023 2586395.577 4545849.889 1797104.142 1773897.942 1079999.837 3231975.085 2073699.41 683565.4731 0 1430725.399 1785782.136 0 397528.1802 0 0 0 177832.8426 C04452;C06860;C13751;C18882;C19053 4-Nitrophenol-alpha-D-galactopyranoside;Bupropion;Benzamil;Pentanochlor;Monalide M+H-H2O;M+2Na-H;M+H-2H2O;M+2Na-H;M+2Na-H Multiple NA;InChIKey=SNPPWIUOZRMYNY-UHFFFAOYSA-N;NA;NA;NA 284.0796 100.9 4;4;4;4;4 284.085_102.4 0 0 0 0 0 0 0 0 870963.4911 0 0 2971042.104 3734729.348 0 0 0 0 0 0 0 0 0 487912.5107 888798.3549 0 0 0 0 0 0 0 0 0 0 0 552760.8329 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 706469.4923 0 0 0 0 0 0 0 0 595033.0137 540528.5478 0 0 0 0 513002.5673 0 0 0 0 467819.6961 0 0 0 564497.7298 0 3245614.339 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2007035 0 0 0 0 1251645.03 0 0 0 0 242034.5077 0 0 0 0 0 0 0 0 42019.16908 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55789.83697 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187213.3288 0 0 0 0 0 0 0 0 0 0 0 0 0 C08475 Cucumopine M+H Unique NA 284.085 102.4 3 284.1357_104.8 0 1075871.426 411512.1056 362335.2854 0 1353102.957 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304444.4358 846950.5298 844187.2682 264443.8828 328662.8262 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 822205.9934 669925.148 0 201766.9928 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 753483.4664 897152.6573 0 224124.5753 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198771.5613 183720.0312 853402.2898 531168.0889 C01298;C02957;C11172 1D-1-Guanidino-3-amino-13-dideoxy-scyllo-inositol;Amidinostreptamine;8-Oxodeoxycoformycin;Simazine M+ACN+Na;M+NH4;M+2ACN+H Multiple NA;NA;NA 284.1357 104.8 4;4;4 284.1706_33.9 0 0 0 0 12927816.11 14524092.21 536623.1045 1528466.816 3982743.805 3035408.271 1294585.306 1988857.904 2432131.873 1378080.629 0 3234533.02 0 0 1693204.154 930571.7751 1880995.722 3438991.357 764652.4842 1990805.729 14016531.17 18394629.63 2165264.368 1416798.811 2134380.412 0 2645848.698 1312693.299 0 2092657.24 0 0 2741214.092 1027869.244 1363149.492 0 1418237.44 2079417.254 0 1789573.576 20048572.72 24033456.19 0 0 0 0 0 0 8406464.385 7857151.853 1687371.828 0 0 0 0 1792520.398 0 2300045.948 0 1732390.048 1245014.338 0 0 0 1661490.904 697934.5077 1670700.525 1315871.459 13656130.72 13901370.99 1378545.178 1390938.846 0 2042025.132 0 2845751.039 0 0 1376677.673 0 1555272.758 0 1205150.391 1076309.575 1664879.227 0 0 0 23936703.03 23190726.03 0 0 0 0 0 0 11447923.13 10947252.92 864057.4117 0 0 0 0 1816441.526 873952.0483 0 902536.7718 0 0 702792.3138 0 0 0 980919.9462 0 0 12079418.73 12023700.34 0 0 1219385.471 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18932868.2 20575923.31 0 0 0 0 0 0 5227527.188 9124362.293 1507360.849 0 0 0 1088372.883 1024652.461 0 0 1217030.292 0 2095197.674 1704769.375 0 0 0 1482269.055 3102214.758 13889774.3 14243464.2 1766033.957 1334568.539 0 0 0 2873988.976 0 1605624.723 0 0 0 0 0 2502676.417 0 867672.4492 22083884.11 22906475.65 0 0 0 0 C07531 Prilocaine M+ACN+Na Unique InChIKey=MVFGUOIZUNYYSO-UHFFFAOYSA-N 284.1706 33.9 4 284.1765_162.5 0 2408501.703 3974954.927 3919411.42 778073.4215 863097.8651 398162.6581 2376686.319 1328338.254 1518775.489 1282927.746 1186595.095 2610703.724 1700643.861 2030742.429 1983315.607 2178088.388 1724861.508 1215175.323 2438708.311 2221478.307 1721111.051 2260836.604 1729906.631 1129663.242 0 1853832.416 1928028.744 1159566.932 1675504.256 1802801.755 2333547.889 2239826.952 2670590.071 2438476.438 1064319.833 1612087.002 1030425.892 1169028.832 1172628.396 1705224.987 1320639.292 1931388.387 1227948.203 1582912.505 1536645.928 4767230.872 3730932.531 4457079.415 3352288.869 3751960.992 4194604.346 2426343.541 1802030.129 2473946.672 2173272.748 2125800.783 2043455.694 2023594.329 2491398.666 2417695.535 2370659.817 1391215.548 1854235.341 2700632.403 2535775.816 0 1681144.057 2495473.786 1960062.317 2493800.53 2072803.152 2052900.081 1557160.043 1819427.487 2183899.926 1755269.464 2047484.937 2300283.805 2438868.354 1216845.968 1888621.961 2365782.684 2013474.717 1815060.423 2115320.203 2222822.312 1324575.376 1827040.76 1852536.018 1940554.83 2121472.922 1934138.527 1860760.914 2066945.922 2604384.734 3540685.732 3279743.93 3065930.772 3052381.339 1736741.894 1280742.54 1839912.416 1443086.097 2271927.335 956740.6073 0 2058001.952 2202640.703 1995019.761 2134398.067 2314308.44 1315787.231 1784765.734 1358586.699 2444858.2 2311756.088 2151512.548 2269398.459 982193.1278 2184219.795 2060281.949 2298145.771 2193342.072 3619083.641 2171738.788 2597002.274 1144952.375 837484.523 2902084.776 988137.6096 1308179.99 2717505.81 2124302.602 2180416.174 2095526.66 2341392.993 1507308.487 1890613.239 1313409.515 2109333.753 1404446.011 3504074.16 2553061.663 3157721.159 4019126.594 3974246.445 3582641.81 1099643.565 1661150.373 2147800.545 1421091.454 2397932.996 2241267.204 1924084.467 1285860.93 2274120.96 2012949.097 1182438.974 0 0 1468030.329 918282.8865 0 0 2187422.376 2058995.214 2111837.418 2202958.316 2210118.199 1552316.577 1181749.215 0 820099.9671 931899.6166 1987785.277 1776596.539 963668.8946 2401326.492 2136071.738 719248.9623 1447587.862 1752047.717 1264133.534 1885189.139 1624838.002 1663408.823 3520336.525 2963848.293 2454434.267 1437374.269 C02691;C09052;C09897 Heteropyrithiamine;1-(4-Amino-2-methylpyrimidin-5-yl)methylpyridinium;Borreline;Selagine M+2ACN+H;M+NH4;M+ACN+H Multiple NA;NA;NA 284.1765 162.5 4;4;4 284.1779_34.2 0 2613648.766 2464256.89 0 2090420.021 2672598.082 0 0 0 1416061.22 0 0 3095741.357 0 0 946182.1938 0 384662.2133 508207.452 1090059.988 0 0 0 2947701.19 0 0 0 2081515.093 0 13226316.99 1188018.443 1344915.347 0 2251138.182 0 7833881.397 0 0 0 0 1173481.082 0 1973316.539 645243.0794 1723092.234 0 2336529.435 3557841.328 3359512.982 1322078.211 1511202.088 1090981.738 2508535.141 6302270.677 301816.7257 4701218.139 501407.828 1698046.751 137823.2382 97860.77884 91078.65816 73791.41795 0 853011.3468 373438.1878 85968.86133 734488.8823 221526.3809 909453.0845 210424.0658 719354.5424 472974.21 4120441.481 433001.4694 915210.8958 85665.1229 402589.8798 843245.1577 535154.8121 443679.3144 2501560.026 245962.9304 245650.9669 1981891.779 216571.097 5905328.029 1259090.969 972510.2393 446094.2406 103418.5458 436577.299 1111872.714 6854355.216 6944552.604 1292858.81 1042385.059 1078880.67 2428239.363 3692419.948 1854082.488 1101238.816 1166424.339 2839453.891 0 1470134.226 101091.4781 253810.4022 6851.84422 1275447.176 2344550.259 0 244911.6808 2584540.898 732947.0839 382775.7492 292038.7668 90143.5723 0 302943.0582 579024.9563 9312940.747 806437.3418 430299.1724 1298576.652 0 2174911.026 164983.1073 291768.0806 479502.4421 264117.2456 219338.068 8228715.93 341820.7926 2779776.243 173692.1407 319832.2139 0 2232797.714 815309.7561 272676.744 813573.8339 0 4174330.99 0 1956697.124 1440879.581 645777.545 513014.6172 6982315.852 6910747.041 832200.6516 319517.3697 90607.38604 86801.52009 137508.7797 131194.6974 838803.3843 1388600.884 1150518.645 9826247.503 2433558.287 208252.9749 0 0 0 893685.7409 780494.8427 265753.1561 3550606.302 904383.9188 951767.1706 729026.1312 565162.6905 3806836.128 568760.9511 914501.0805 358128.018 701677.8413 136711.1014 215215.6498 158038.2556 529570.3314 434730.7946 262534.5764 399646.7668 8451571.112 740611.1603 545924.0137 448760.0631 1006975.101 232116.4442 C09052;C09897 Borreline;Selagine M+NH4;M+ACN+H Multiple NA;NA 284.1779 34.2 4;4 284.1857_11.6 1723627.407 4963594.585 600538.4151 20918.98892 2484455.546 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26870.10606 13974.33429 51467.14522 0 0 0 10831618.26 0 0 0 0 0 1546894.469 0 0 0 0 0 0 0 0 0 0 0 0 2081843.95 0 0 105273.3542 3031505.255 1934977.329 0 0 0 733554.4512 0 0 977018.1406 0 0 0 0 0 0 145097.0121 131994.4357 0 0 0 0 0 0 0 1857926.971 2618738.789 0 0 0 49699.34152 0 0 0 0 24789.79255 0 0 14400967.91 0 0 0 0 0 0 3404524.834 1736293.155 220163.8769 200079.3235 2320850.308 326994.9453 341011.709 385286.1922 1427456.284 1105096.972 265866.383 276956.4382 0 0 273660.3603 293140.2356 299189.7192 309272.3579 314981.882 294561.3857 0 295323.5529 301459.7709 0 0 282240.0991 0 273984.867 1496633.544 742234.965 299021.2349 240206.7562 279644.0452 275965.1391 291232.0762 312880.3145 0 0 0 2350269.706 260038.0559 260767.3237 271725.2832 231542.7752 262348.484 241784.9257 0 0 1224453.641 13273612.68 405050.3641 388911.097 1685428.341 1160110.803 769229.4053 217265.3894 686147.5657 979346.3338 185017.4172 182056.5311 0 0 167456.2038 241827.2067 193912.2246 191207.9718 0 0 0 117720.6065 12608270.75 448170.0757 1530530.962 176524.337 175614.203 430366.1136 1461252.359 160122.9486 200381.0492 194696.7032 0 3858340.749 179771.1297 0 157287.4865 0 185012.2105 0 169503.8319 431798.7706 181542.1075 171806.589 190175.5377 992824.2087 1236193.08 235285.7195 195773.6836 1117144.747 2127711.492 C10263;C10403 Amabiline;Butanoic acid 23-dihydroxy-2-(1-methylethyl)- (2357a-tetrahydro-1H-pyrrolidizin-7-yl)methyl ester;Supinine;Butanoic acid 23-dihydroxy-2-(1-methylethyl)- (2357a-tetrahydro-1H-pyrrolizin-7-yl)methyl ester (7aS-(7(2R3S)7aR))- M+H;M+H Multiple NA;NA 284.1857 11.6 3;3 284.1877_114 0 0 0 0 0 0 0 846166.5583 0 1623225.841 0 0 1235348.652 780451.7868 0 1558458.369 1174018.989 0 0 1003298.259 1405686.461 1809691.545 832291.3227 0 0 0 999915.1753 0 1545072.321 995987.2694 771168.4309 0 508513.0846 662409.2007 1485310.879 0 1264017.166 557337.2996 1321467.736 0 783008.6927 604509.6144 2121527.954 1663323.498 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1935083.326 0 0 0 1347392.003 0 0 0 1760335.156 1355654.454 0 0 0 1105489.576 361146.1452 975782.2502 1689864.057 1909602.515 682009.143 398124.58 379827.018 576799.4377 409948.7058 0 459843.9992 0 549582.5341 962366.7718 0 539295.2237 0 0 1872550.082 0 0 1065889.988 0 0 0 0 0 0 1689284.194 0 0 673076.4705 465152.3704 821505.1878 0 1975354.744 2282269.481 1419117.402 1123900.126 0 0 0 798080.1576 0 0 1373734.907 742380.0694 1378571.361 1520769.752 1392729.234 1954320.108 1693710.52 0 379265.4941 277626.4472 489551.6931 371670.1656 505838.2435 178616.6618 0 0 956257.6011 0 0 0 1409973.841 1531641.775 1596746.168 1847197.394 0 0 0 0 0 0 0 1994822.533 1077038.797 404492.5051 441232.7659 1760973.707 0 464357.8328 0 0 0 0 1988648.003 0 1353171.568 1786585.226 1536928.648 1213948.148 1249151.058 0 1072038.77 0 0 0 363036.6112 0 0 C10263;C10403 Amabiline;Butanoic acid 23-dihydroxy-2-(1-methylethyl)- (2357a-tetrahydro-1H-pyrrolidizin-7-yl)methyl ester;Supinine;Butanoic acid 23-dihydroxy-2-(1-methylethyl)- (2357a-tetrahydro-1H-pyrrolizin-7-yl)methyl ester (7aS-(7(2R3S)7aR))- M+H;M+H Multiple NA;NA 284.1877 114 3;3 284.2067_29.3 0 33640410.79 0 0 0 0 37237915.05 39393697.52 41812654.47 35301712.55 65015977.46 44906149.27 47322772.25 40379228.33 37232874.7 39159668.54 39609781.38 40240317.11 46002252.5 35137449.12 40773224 37169554.25 28091585.38 77399651.61 0 0 55571221.14 53289289.07 45230133.13 46481594.55 43101922.8 52073397.63 28593751.57 41730853.93 39499475.84 55141131.43 49622512.37 40524010.87 40300561.18 53999871.22 49693539.53 52801826.65 41149847.12 36027852.48 0 0 0 0 0 0 0 0 17702508.76 0 41946903.1 39935961.69 0 52791871.67 32692810.9 40343853.25 45998238.68 42776181.66 55235774.02 44044080.55 50557944.13 66379330.91 72220124.82 49610670.61 62566135.67 49567506.61 62634237.69 63744167.58 0 0 47255321.71 63202179.23 67258224.71 44290000.65 59330982.9 43593280.18 35567414.01 52701473.66 41877228.61 37674031.88 34960982.72 53311215.02 33493534.57 53942165.89 33458649.48 28976268.81 30905800.41 57373886.24 0 0 0 0 0 5691105.205 0 0 0 0 45681259.54 44196092.09 46211708.49 45354460.13 51659974.11 61351870.01 68761494.55 45195857.06 33691332.51 25301703.76 38416423.22 55034555.14 65356990.31 46281720.7 34725454.43 79835534.19 45810597.82 42329069.55 0 0 41003209.04 73644639.38 36415603.4 16935398.94 42827241.18 37650650.27 52666292.88 38443146.98 57450911.74 54461011.4 50544604.88 59714318.18 40369695.97 34771297.38 14296888.25 53254239.17 60465370.33 63179689.27 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 811352525.8 880225475.8 1235690146 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 284.2067 29.3 4 284.2219_13.6 33835.79986 0 0 13401.38944 0 0 1231742.366 0 3004988.061 0 0 2412681.444 0 1779010.387 0 0 0 0 5299485.123 0 0 0 0 0 0 0 0 0 2650185.695 0 0 6163292.799 0 0 0 4098400.183 0 0 2890356.438 6816616.192 0 0 0 0 0 0 0 0 0 730063.1333 189715.1304 0 166485.8283 0 191989.293 2194972.194 0 0 210930.6955 0 0 1855372.537 0 297020.2739 290266.4589 4260923.025 8627611.325 2822812.756 0 0 173238.6481 4084381.324 0 145284.3626 206010.4759 160046.5145 8485665.261 244505.5299 0 195025.325 0 0 0 0 202798.781 3354594.083 248503.4779 2340929.311 1073221.167 1700659.313 1271335.73 0 0 0 0 170894.8175 189791.7652 0 316787.5905 212418.4644 0 0 241059.3938 0 0 0 0 0 0 4139750.497 4154077.489 0 0 0 0 0 0 242380.7327 0 0 281264.3092 242024.8567 0 0 4009432.878 0 0 0 0 0 0 0 0 0 0 0 280891.5947 0 0 0 0 0 0 260479.33 0 196803.4041 0 0 0 190271.9171 8134461.162 3018060.518 2354196.584 2948119.94 0 2016653.768 735742.0687 213451.429 0 0 0 0 0 0 0 184924.1187 0 199389.3721 0 285590.9454 0 0 0 0 0 0 0 0 0 4191346.951 0 0 0 0 0 0 0 0 0 137505.9616 0 C04834;C09693;C09694 Juvenile hormone II acid;(2E6E)-(10R11S)-1011-Epoxy-3711-trimethyltrideca-26-dienoic acid;(2E6E)-(10R11S)-1011-Epoxy-3711-trimethyltrideca-26-dienoate;(2E6E)-1011-Epoxy-3711-trimethyltridecadienoic acid;Juvabione;Juvenile hormone III M+NH4;M+NH4;M+NH4 Multiple NA;NA;NA 284.2219 13.6 4;4;4 284.2333_35.7 0 0 0 0 588928.8545 0 1167116.606 2403759.427 7898205.23 3692284.32 4463454.677 3123283.969 4136759.798 1470786.45 3838914.007 3928791.507 611694.3933 4075850.599 2418589.172 742278.8539 2609097.344 934093.0611 5269630.285 577502.4343 0 0 6250068.225 1250753.894 1679133.088 0 2357536.678 1522870.58 26439890.19 2892467.895 38626204.08 1833098.294 1387763.285 460810.8804 0 740585.8011 1537771.612 6058758.081 4789227.891 1958408.522 0 0 0 0 0 3855309.954 0 0 920874.7059 614843.6185 1744337.058 1366600.236 31251756.56 30962654.07 20700439.11 2522329.64 901669.0915 667715.5815 4065830.562 6129824.89 964380.9507 1265850.12 2965587.021 0 3736647.641 1605958.303 883270.8764 1197346.355 603992.7819 0 7099993.993 4018022.605 1714210.41 1570897.612 1677495.735 1999962.922 2193705.47 572476.3028 628485.959 2951199.866 1607405.081 7237587.619 1511665.125 4447562.375 639893.5741 1315840.367 1153637.979 2369327.487 805302.0192 0 0 0 4945082.96 0 0 0 0 0 1688204.107 6163566.433 25355641.54 195950.1192 715879.0598 972800.2772 0 3078520.211 5320575.429 630940.2568 1045314.185 1329338.888 0 500061.2601 1372560.881 0 6203632.233 0 0 0 0 0 9158485.255 10122099.92 0 3529731.343 1599298.903 5805974.399 5556992.102 12240394.66 9887788.06 3612350.676 6626211.243 0 4321421.725 2891447.219 0 0 0 0 0 0 0 0 0 0 0 0 0 365838.2584 1312666.303 894116.8959 3440921.817 2315425.383 0 0 0 6863312.841 0 6463185.687 0 0 0 3313383.304 7087354.42 0 0 3004900.341 1485089.018 0 0 0 1461590.919 5081650.286 3895689.4 0 13299863.38 0 8492127.128 4080907.009 2692787.65 7987693.423 6500112.494 0 0 0 0 0 0 C15877 Anhydrorhodovibrin M+2H Unique NA 284.2333 35.7 4 284.2665_12.4 7627484.617 2152137.846 1043373.589 1036397.215 1568347.385 940985.0689 1185938.877 647684.3558 520398.8482 660492.4908 375182.8024 1039778.124 762514.2807 331128.4327 345056.6059 474226.8026 504514.6248 335809.9095 600304.8426 233586.7962 566873.3515 360256.0464 559718.3385 216465.8047 746103.1194 0 352699.3319 0 313617.0818 211827.8062 389325.059 114884.4687 379427.606 115987.4938 243352.3965 279425.1933 228734.2418 0 516440.4342 511641.755 583246.7056 50262.50836 415369.4954 286889.7528 359889.3165 345266.4359 0 547006.612 792847.9442 709754.1818 628931.3232 674746.2913 668626.3558 554514.6039 526324.8584 507294.5224 7014987.749 485499.9152 477680.1455 514763.1468 491433.898 516963.7046 555077.9623 584045.7634 505704.8757 471976.4742 486884.0912 496733.1933 470199.9877 482429.7449 504728.6244 478475.2349 562049.2344 499260.2329 466535.0529 465144.844 476254.6269 442211.8092 446471.6861 464317.4612 405033.7024 519184.1352 454378.2218 375482.8475 471080.7787 501221.9622 453478.9776 465107.2276 464214.1937 469035.2997 464975.5703 445627.092 435153.4162 491361.5043 438269.8972 490410.9811 683767.3008 747288.3185 412916.1792 1589037.889 525029.2828 405280.2619 295406.2854 340345.5749 590342.5132 322655.9219 402563.841 412455.3438 392126.8595 372510.0054 284386.2061 426293.7295 259993.2789 331951.0034 212921.45 349815.429 451735.2924 511505.1744 282847.345 299334.3587 514649.5139 262285.6999 250880.8073 335287.3577 3572138.826 474143.8059 280674.4434 265856.3906 0 360582.3624 243360.0989 4348954.493 218880.961 397520.5147 2715060.991 216745.2867 318576.5881 1662049.736 326486.0284 309765.854 255085.5386 324507.8846 123648.6972 161619.0268 351105.4547 246979.548 1401897.974 0 477001.7213 888477.9956 405329.5873 524938.4384 476697.3706 0 298192.2214 281562.2613 128869.3042 227636.0401 352609.9346 443063.1679 427685.084 260348.3261 0 268445.1389 0 201129.9481 296175.036 292635.112 157884.566 125706.125 345545.8458 228439.7624 1183411.58 164150.8422 345890.5797 2414329.042 357666.6874 212853.8533 225750.346 289161.6724 2312970.401 176882.3551 268624.893 335247.1688 325821.1608 236725.1939 333573.7323 186936.7636 278761.0526 1274316.907 7499214.162 - - - - - 284.2665 12.4 4 284.2947_150.9 1080844.324 676969.6501 695106.6532 789078.6013 1334170.073 1340177.283 1307863.217 1277074.158 1360564.052 847929.5572 1484305.46 1367434.421 1440595.617 1568614.595 1303872.653 1127710.296 1740275.521 1020484.265 1536380.055 81743.07778 1547730.252 1763314.911 442812.8477 1451708.422 1524151.744 1547813.576 1067341.929 1270299.933 1206644.871 1474612.023 1083474.155 899171.3803 1481197.996 1262097.083 1449711.834 1338336.307 1165091.499 1440574.964 1374605.565 1400729.629 953338.1129 1759054.195 1393761.455 1376974.264 1557266.297 864112.5849 1044739.578 1102101.966 0 1573174.075 1677786.073 1881325.964 862153.7906 1466681.703 2378004.378 2448315.086 1523636.704 1435761.18 1924184.831 1732421.782 1489773.68 1245416.472 1144368.232 1420581.428 683364.5135 658468.0276 962724.3667 1063217.774 799312.1584 975622.5971 854831.5629 510758.4943 968068.5379 1002604.915 720133.2453 877049.6138 1285159.614 1241699.354 1164126.329 1166512.696 944411.9597 1192070.162 810574.5443 1046116.621 744559.5561 621860.7964 1106518.162 1169817.271 1031799.074 1112655.51 1016073.933 1115724.021 1056040.441 1265419.099 1552287.101 1411851.932 800363.5402 1735580.864 2341522.612 1393339.066 1167899.283 1057892.692 1395581.418 657854.1265 1161076.807 1222332.03 1290466.785 1496466.125 1425541.341 1636721.11 1641778.33 1663955.682 1721928.041 1517434.259 1549030.328 1370520.831 1319189.455 1182787.637 1104008.963 1216608.351 1180134.588 1091159.581 1066653.802 1283332.967 946473.503 1065999.394 1354903.306 1613299.127 1307146.955 1179902.926 1154727.492 1461588.422 1387013.114 1166599.811 1322389.935 0 1010457.029 908711.0889 1087757.934 899189.8216 1210303.303 1324206.343 1439037.509 1206490.467 1232874.874 1764811.172 834392.3462 632105.1636 803528.8057 1116853.767 1055225.513 1001052.547 1098078.129 1205975.576 1217899.709 1351964.08 1635260.821 1383541.996 1296832.497 1251767.577 1003758.043 1218698.792 1061334.407 2489874.014 2970654.024 1341828.944 779756.7781 1057491.936 1287537.151 1261326.931 1014379.076 1300707.911 1162525.294 930179.3017 1003587.214 1117707.441 914422.1096 934985.5677 767677.8172 1076995.126 1013703.761 806568.4289 1183268.522 1266825.454 1246843.19 1190672.045 975519.0536 428778.89 1092635.608 1794434.203 1935866.802 C00823;C00836 1-Hexadecanol;Hexadecanol;Cetyl alcohol;Palmityl alcohol;16-Hexadecanol;Sphinganine;Dihydrosphingosine;2-Amino-13-dihydroxyoctadecane M+ACN+H;M+H-H2O Multiple InChIKey=BXWNKGSJHAJOGX-UHFFFAOYSA-N;InChIKey=OTKJDMGTUTTYMP-ZWKOTPCHSA-N 284.2947 150.9 1;4 284.2947_282 878337.5956 1514004.525 1297205.02 1372739.778 2456179.139 1376064.861 813564.8766 1473851.01 1431582.21 1915550.029 565771.3671 1689630.048 1007573.415 630730.7602 3439974.639 2939569.676 1967529.599 1122174.571 1610483.425 2140956.191 1905195.857 1465949.359 507962.4145 1027305.104 1563355.522 1465688.865 2810500.35 848260.498 2806302.971 3971939.47 976132.7733 1250811.864 1061664.287 1049401.42 1567835.965 2171725.284 2271232.924 2173727.45 3537636.516 2251791.469 1148259.817 2957278.487 2981426.625 2416851.717 2256816.003 3529017.643 2116507.994 1756306.152 1674405.09 2249741.991 1090619.232 2158671.416 1433616.227 3080845.055 3280622.915 1777528.561 4669759.542 3620161.856 1824964.882 561624.0167 4263054.931 2566647.84 4393970.155 1608490.573 857432.9753 881690.0982 567773.085 1574189.627 1401855.563 1802713.788 947440.2121 1106939.456 980501.7103 1813181.396 1502443.914 3165797.256 1445828.208 2262920.216 1899825.548 1917778.311 1903043.826 1681918.057 1659057.04 1287818.519 2076697.11 939372.637 1206780.522 1247019.023 0 889239.2237 1154202.859 1184631.538 1681322.113 1096256.689 1957124.112 1460537.622 1319778.54 2255929.978 0 1706164.38 1245598.733 2913465.64 720389.847 1315116.558 588164.6067 1622428.941 423346.7272 1300334.291 2288300.703 2107702.051 6045769.527 2977151.83 1390111.973 904121.4645 1387114.684 795469.7272 1416362.862 1297905.865 2297062.453 2130364.395 3253151.408 1736905.661 1689021.083 1406686.628 2811820.288 2625768.875 1898485.493 2162543.134 4289153.593 2074082.751 3043201.268 3341988.668 0 1827895.783 1321368.965 2722984.358 2975400.899 1804316.959 1005846.626 1990725.076 1403502.23 2558463.103 2240846.873 571634.0685 2555250.994 539856.3151 1294497.595 2497277.733 2224525.448 1860814.875 1002897.796 2036178.601 2176212.301 1878663.535 2738000.8 2436603.141 1424447.64 1957153.396 979834.3166 1083344.506 2402020.882 1656996.89 549660.7654 1627931.502 0 0 2167405.167 2027108.738 2469626.6 2359133.441 994832.2785 2265152.012 0 1505364.89 3066731.066 0 2021886.229 1865346.731 1767028.516 1638102.806 1894980.634 2217366.301 967933.3061 5300712.582 2376370.751 2409728.333 2458808.138 1479042.34 2246364.47 1101729.168 3838997.598 C00823;C00836 1-Hexadecanol;Hexadecanol;Cetyl alcohol;Palmityl alcohol;16-Hexadecanol;Sphinganine;Dihydrosphingosine;2-Amino-13-dihydroxyoctadecane M+ACN+H;M+H-H2O Multiple InChIKey=BXWNKGSJHAJOGX-UHFFFAOYSA-N;InChIKey=OTKJDMGTUTTYMP-ZWKOTPCHSA-N 284.2947 282 1;4 284.2948_22.1 10906801.63 21773863.49 599413.3379 588328.1476 3902165.421 3729454.281 1230942.967 788847.5638 764309.3404 498213.9806 798529.433 506392.2538 1544108.234 1028634.055 1018475.161 1522071.378 1131836.025 908444.0434 874845.7583 1673114.296 800082.7734 831950.2084 1488092.154 882034.376 3453012.045 3537047.423 795272.471 1313563.242 1166868.787 4453871.208 1094322.054 981966.2934 1367270.125 866094.6368 1305633.43 2709111.47 809850.2556 2051112.741 958166.6463 737249.066 1338450.463 6915809.248 1756932.892 5008742.059 3548328.45 3474109.775 932217.2473 806876.8379 22312498.49 17115426.68 986925.6155 1417098.739 2043448.577 2446232.855 23638462.05 2051512.902 4642502.146 1928299.992 1987370.33 1724333.823 1837303.081 1884709.379 1614162.35 1225783.367 879643.6643 598807.6233 945744.5169 1290928.606 838985.5637 684852.1325 834839.8314 2556306.837 2352050.565 2539976.436 1005668.916 1103873.043 1544475.661 6435048.132 1158498.745 885722.2888 1072556.465 1854019.383 1036105.706 1067784.49 788546.2159 1366763.652 933313.0747 2522157.945 5681523.801 675064.1151 1095341.914 2522571.266 2329917.087 2377907.992 1183370.938 997667.5541 16082443.02 22728459.91 1313098.318 1213902.491 2519020.452 2491943.479 1392297.095 887762.3379 2101971.826 1811487.793 1156251.562 1627079.553 1407604.205 1243710.098 1101168.404 2308269.922 1902477.695 1625247.368 1344824.968 2049603.921 1846510.113 1262425.523 1451359.486 1258721.344 2463296.256 3239057.656 1505882.583 2297317.53 1250670.137 1906804.817 1867686.999 1275528.131 2061195.994 1895261.603 2711159.606 2307062.037 1565854.279 1779315.99 2077856.659 1343925.162 2324364.645 1109000.654 854434.223 2445343.562 2689613.568 2845288.179 1503532.862 1888966.578 23773572.79 19873251.4 1029639.605 1123183.253 1117501.69 2103757.083 1152794.831 900012.3811 1136071.823 1958034.634 1171254.114 1515221.951 2539208.441 2169851.075 1443256.214 1852609.477 1314836.739 832996.0953 4200194.33 3973657.773 3723545.303 1503811.733 838866.3914 1246254.437 1190664.671 1577732.907 1566303.851 1478058.503 1548290.501 951410.5278 4732128.65 896585.1135 1265074.885 2044996.162 900345.6531 1204200.223 1496130.9 1087463.742 1305444.265 1216956.932 3486953.532 1355281.105 938115.5115 871985.2944 682125.319 19721987.58 16111156.3 C00823 Octadecanamide;Stearamide;Stearic acid amide M+H Unique InChIKey=BXWNKGSJHAJOGX-UHFFFAOYSA-N 284.2948 22.1 1 284.3313_23.3 0 0 0 0 3394386.296 3142165.756 2278147.17 0 0 406350.1064 1679680.532 0 3887579.635 0 175944.1344 3013679.316 835341.7565 2645924.896 0 0 0 1910477.005 619700.4223 0 2886113.109 2490009.58 522670.9646 0 1135818.882 0 0 3592402.804 3553709.456 0 2407066.238 0 1159867.402 732839.9085 369604.1834 297563.7937 1139798.585 1313964.364 238613.6983 1023576.323 1142639.352 1584037.397 0 0 0 0 0 0 1194990.457 1468916.282 1490019.265 3045424.01 2057092.297 3080140.422 0 0 632866.383 1722712.983 2770124.919 4630909.447 0 413141.1909 2004728.285 4422943.722 74613.89936 0 0 0 1625488.06 2236235.705 345213.3221 0 0 853807.1374 584264.4896 502906.9078 403580.9 326766.9087 0 0 0 0 489589.9175 0 253135.7067 0 0 1088323.385 1940792.857 1393783.375 57378.71262 0 0 1147604.604 0 0 375812.009 1068476.424 784615.6973 1023939.988 1438097.442 0 324466.9949 220394.4087 0 2754156.634 2557719.437 870624.7097 733256.7882 617576.2715 492958.4542 3437608.627 1160222.011 582106.3599 1169439.297 774971.1384 997700.5625 830568.0398 399311.3291 1769921.126 673992.9813 1051364.662 1145286.214 1853477.66 2013209.676 1161730.319 2312716.237 1562581.866 1346315.033 684432.3375 1596840.129 969516.524 2232584.833 1013522.864 140446.4201 443109.9378 1531302.704 580939.1751 0 0 2255087.878 1169672.019 258896.959 232127.8553 2087549.576 2095277.254 267431.2383 214986.8348 209912.7415 781629.5898 278695.0907 219173.9314 193664.1831 580253.1438 376341.2379 437733.8878 220433.2868 225714.011 905281.9637 1172628.851 184664.6317 1080574.608 221307.0605 1990098.952 2095248.34 466293.5575 428324.7769 0 361636.2405 8786825.561 345358.5916 197004.1283 325843.4314 2947815.017 607758.326 280805.3 346638.3985 207932.2937 334909.6267 3861350.503 6154529.659 1727127.104 2027013.069 352542.8942 420194.5915 718216.4706 261891.1677 - - - - - 284.3313 23.3 4 284.5892_127.4 0 0 0 0 3222201.26 3401813.294 0 568203.6194 4905720.683 1405331.418 1564818.613 1968943.265 1495265.675 617296.3418 0 701524.0207 0 70000.78653 107769.8751 390489.7491 572889.5907 1576192.188 148349.6168 193644.6836 3547973.496 3401188.1 1256754.514 1124857.171 563078.0061 990733.4604 745420.6013 350848.6628 2705197.296 566268.6639 85126.1936 3039859.595 1394952.682 868625.6534 317721.7142 591378.4574 497870.2175 1133508.154 550626.4451 1051138.925 3013563.698 3240346.383 0 0 0 0 0 0 2050882.443 0 1165776.907 0 0 0 0 1672393.653 0 1616627.18 3289164.103 0 0 0 0 1229294.311 497436.636 1371922.768 0 284883.3337 0 0 1163150.428 2192148.637 909997.4738 0 364152.5193 768214.7464 1411447.629 1237972.331 1400008.363 1146749.849 1238722.098 1428599.644 1757000.913 976775.9673 0 0 0 1320453.79 2046967.55 1609492.502 0 0 0 0 0 0 611029.5937 460988.899 881650.6826 844053.332 697179.4579 0 763365.0303 0 0 7480672.615 777000.7527 0 943105.8778 552267.4515 0 0 801453.0952 822824.8354 2744186.238 930420.0408 976511.8083 442183.2966 0 2091693.546 1869692.51 1165836.986 813152.1846 1133454.541 1487766.604 962962.0567 1036451.69 1106137.575 977674.5798 0 1500299.302 0 614080.7556 0 728755.3839 786457.6723 1006018.248 874381.8763 0 0 0 568555.1089 0 0 0 448279.8524 914670.4092 0 3721883.584 0 1367705.475 1529180.446 386103.2565 476475.4598 1455846.226 724040.2959 493998.8086 854030.0812 590814.0196 0 0 2836615.184 0 0 0 302501.2492 1011965.93 3041320.169 1358880.422 981667.4337 1039467.797 2828489.649 843382.3798 1715514.498 1806793.511 464876.8902 437162.6756 936411.4525 1228374.574 2521875.284 2512419.327 845043.6003 762554.6108 0 0 0 0 - - - - - 284.5892 127.4 4 284.8138_52 0 8621201.872 3487697.51 3321165.792 0 0 0 3130739.16 0 4874852.649 0 0 0 0 0 0 0 935431.9271 0 0 882327.4989 0 0 133805.4453 0 0 0 0 0 0 0 0 0 712034.8083 0 0 0 0 2248361.284 0 593385.3583 0 593198.012 0 0 1082032.425 4603241.088 4437909.753 4382933.95 11579596.79 2803817.065 2898260.391 0 0 0 953310.597 1767133.397 0 811537.8652 0 0 0 1871984.257 1835021.34 0 1540454.563 0 1868614.675 3077939.528 0 1248853.131 3525959.766 1340517.973 4267956.493 1548128.572 0 2164205.815 0 0 1929193.015 6976828.987 0 0 0 1715345.511 1195768.555 2123673.628 1036253.575 1821561.242 2200948.792 0 4177826.911 0 0 3098523.178 2937766.46 2640590.914 2879164.08 3070212.479 2961247.796 0 346018.6166 0 5722790.14 0 0 0 0 0 0 0 425732.3612 0 0 3649009.873 6944766.833 0 0 6919222.143 2844567.873 2961706.25 410990.96 0 0 4808049.969 757294.3909 2049606.997 0 0 0 651713.8288 0 3340077.102 0 0 2808639.42 3048557.203 984819.6506 0 0 478075.6653 2675515.644 3108627.998 2658240.494 3881602.63 6055621.737 5119635.865 4837689.256 0 0 4268078.127 0 1705322.91 703296.1848 0 4434386.938 0 0 3292642.599 1781683.968 1440517.843 0 0 0 0 0 0 0 1799227.322 2996746.795 0 0 0 1322688.37 0 0 3024706.39 0 0 0 2340127.481 0 0 470987.0752 4136833.88 1954523.021 0 5935944.678 4233602.969 5170113.311 0 - - - - - 284.8138 52 4 284.8205_56.3 0 2986364.341 5354325.874 3874148.841 0 0 0 2159173.64 0 1605131.757 0 0 3409028.249 0 0 0 0 2544968.076 0 2124688.773 2533556.169 0 1040799.784 2234792.337 1119534.636 0 0 0 0 0 0 2088456.381 0 2128129.737 0 0 0 0 3158828.328 0 2255030.507 0 2360021.099 0 0 1795636.205 4357494.75 5495080.158 4253755.869 4311413.102 2601098.156 2199605.767 1620885.667 2049658.278 0 3178520.264 1789471.113 2235043.044 718696.8718 1044231.388 4524963.443 0 2554037.806 3673051.859 0 4161094.499 2250436.928 0 0 3714340.485 2325658.619 1817957.407 2130182.61 1695945.084 2498477.711 0 5148919.366 0 3871443.766 3651428.458 3757854.184 3180107.125 0 592936.9199 3268082.567 2272249.615 0 2135700.338 1363804.29 0 2754989.212 3977987.419 0 0 2617169.559 4931593.98 3829166.174 5457019.091 2951213.445 2977779.665 2522355.87 2058920.8 0 2216567.28 2778107.583 2653624.03 4044946.557 0 0 0 2370235.067 3798189.048 3202503.421 1773075.311 1651379.945 2725635.63 4374051.052 0 1195118.046 0 801264.108 2071929.505 0 2704924.976 3167728.099 2165649.402 2885514.752 3143340.988 3276939.994 3658080.903 3283684.717 1796481.62 2580373.354 2686553.677 0 0 2999082.203 1089315.827 3797028.145 923166.3412 1715168.794 2488878.831 3995275.377 3123007.552 5197354.095 4109003.367 4042504.031 4884023.81 1933622.97 1138829.447 3165141.647 3646254.282 1447570.271 2398537.359 0 2418424.246 0 0 3753718.854 1069941.37 2368752 0 2356525.791 2358845.473 0 0 0 1108233.571 1166486.94 2855050.061 4477705.103 0 1360565.198 0 0 0 0 0 2579877.056 0 0 0 3971850.835 2492031.188 2025339.897 1799170.32 1325899.736 5254398.485 3316405.427 4943781.869 0 - - - - - 284.8205 56.3 4 284.8361_69.2 771070.0466 545543.9472 0 0 1529001.629 2436721.064 2039196.613 2928373.899 2216346.566 2813056.114 2258742.733 2221273.281 1774768.053 2573525.014 1362386.881 2448053.903 1744965.226 2206329.737 2517974.43 1569889.92 0 2693387.35 0 1864598.691 838499.4604 0 1033962.549 0 2623481.2 629377.2415 1149812.802 2261394.966 1812146.981 1283868.302 861823.5723 0 923732.7422 1485419.543 1938745.939 983433.4731 2132171.672 1419232.981 3036793.941 1527635.801 0 493036.1578 0 0 0 0 0 0 1285423.128 0 1652453.253 697422.66 2129969.789 1780706.509 1801122.571 0 0 1983908.058 2550515.505 2458009.576 1194153.5 2033679.316 2370433.618 541517.8187 1215976.809 1059985.166 0 864981.5738 0 0 1281923.611 3617158.625 700325.7265 0 0 578816.7676 648251.7491 725831.0119 822866.7373 0 598900.3265 0 823303.0475 1620929.082 1288236.027 2697671.643 1378996.006 960166.4791 798923.347 1250480.927 0 0 0 0 0 0 0 0 2692576.847 1662678.69 1392620.269 1771832.046 0 1812377.573 1951832.295 415753.2525 2128545.804 0 531289.8603 0 812078.9958 727327.2643 0 2339126.568 167849.3506 0 0 0 1844627.329 0 750618.8156 1239136.569 534389.632 3257911.672 2639827.464 820060.8317 657660.4506 885839.5605 0 1205061.473 1632145.352 0 0 0 4661437.104 1458065.932 0 1105433.968 0 0 0 0 0 0 0 0 1104253.827 768231.0413 789034.5526 1478320.734 934129.4235 1486190.491 0 0 4063279.253 1474488.954 1423638.324 797173.3594 0 0 0 0 0 762966.3262 0 1192561.498 0 0 0 1272777.459 0 0 2616433.771 1815538.232 0 0 0 0 796804.4645 929221.2725 1382309.086 0 0 0 0 0 0 - - - - - 284.8361 69.2 4 284.8535_181.2 0 0 0 0 0 231703.5028 0 1410569.097 0 451976.9525 0 0 1187299.563 0 0 0 1104686.976 1684409.334 1997660.722 0 869169.0733 0 2798953.912 1936456.207 0 0 0 0 0 0 1698103.972 0 2407200.986 1134599.946 0 0 2794942.825 0 3796903.641 0 1443438.926 3284907.293 1206564.804 0 0 911656.8662 0 1911572.28 0 0 0 0 0 0 0 1093335.262 1586993.605 0 0 0 0 3900836.168 1999675.391 2478713.333 0 0 1861845.246 2763381.633 357589.902 573118.0779 0 2553056.629 0 0 0 0 0 0 0 1674754.515 0 736326.7689 0 0 538296.2388 2364281.122 2197390.506 0 0 0 0 0 0 0 0 0 1887561.038 0 0 0 0 0 1769492.295 762319.1339 1490011.628 1252409.778 2327849.426 4115278.683 0 0 0 0 981464.9612 0 0 0 0 0 0 0 0 0 0 0 673698.4613 1885164.728 0 0 2009987.374 0 0 0 1807679.052 0 0 0 0 1943185.77 0 310414.1772 0 1580080.251 0 0 0 0 0 0 0 1129164.017 2103320.475 0 0 3467910.977 3597820.226 0 0 2413552.756 414143.0379 0 0 1561632.873 0 0 0 0 0 0 0 647179.4739 0 0 0 0 0 1595936.086 0 0 2208784.754 0 0 0 0 0 608328.0184 0 0 0 0 0 0 - - - - - 284.8535 181.2 4 284.8949_188.1 0 0 0 0 0 0 0 0 0 218005.0473 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 665333.1468 0 0 0 0 0 0 0 0 72368.51954 0 0 441661.0205 0 0 711941.7207 825641.9508 0 1014367.867 0 0 1219340.818 0 0 666444.3108 1620234.75 834739.71 828880.2054 349576.3556 694094.8257 206745.5851 547645.2917 953963.5149 1011387.113 1374648.745 0 701285.0536 1034568.538 1897620.751 1133118.529 1667828.434 0 45677.28603 0 977696.8131 1379762.948 0 1150365.949 801008.0041 256156.5849 1329325.42 778869.7303 0 0 267137.9992 203008.4981 135798.658 749887.7662 0 331681.1468 788415.548 1276113.358 0 1378901.62 967255.105 954937.3092 0 0 702879.1727 627849.096 0 512619.3825 0 0 0 2274041.846 1552771.838 0 757436.7306 616010.5139 1736861.944 283400.1715 0 0 280067.633 0 369534.9861 0 670412.6355 0 347419.5039 0 742543.7388 1443108.94 0 613262.3541 1827276.361 467449.2516 186998.2799 594204.9412 563917.979 361686.8984 438584.907 829678.7773 950225.6829 344083.595 0 252235.2987 1276885.796 1627544.415 559013.3989 2016101.062 1676553.013 1556420.285 495935.2714 706502.9803 0 0 577871.2769 178143.6208 241111.5269 0 0 0 0 0 0 1412785.113 1829273.737 597395.5728 655798.5956 373047.4863 1125007.876 0 0 0 238649.4387 0 0 407195.1229 478682.9994 0 0 471208.9394 844534.8346 651413.2793 534800.6381 0 1079947.686 0 885398.5008 C14310 Picloram;4-Amino-356-trichloropyridine-2-carboxylic acid M+2Na-H Unique NA 284.8949 188.1 4 284.9101_64.9 70875279.09 44464770.71 39470763.08 36753426.52 62661790.54 61621908.67 56680450.79 61428299.94 60487188.49 68281156.56 65316644.23 65897093.86 54312764.47 64038255.41 57438572.57 71361293.16 59835955.57 58349260.46 67354998.13 56339915.5 55930360.1 77632894.33 48469283.91 65876502.81 62859236.48 58846845.82 58938565.38 57155294.23 73272052.07 71545972.8 67851879.19 63667418.56 59171036.35 64154746.35 66748238.37 60486263.98 58780419.09 65905288.53 55835313.63 61327588.33 66586898.32 65413150.81 76864537.87 78222111.59 60775755.42 60894944.58 37680042.54 38451678.92 34742240.07 41336422.88 39060736.7 39265340.57 51531881.98 49720491.37 66124088.31 57339348.69 62681096.67 63633106.96 62403359.52 59431740.52 62944465.96 69452668.74 76697818.36 74162373.99 80944636.32 64678045.77 64791332.37 65642533.51 61994160.43 61103202.88 66478495.02 62678260.36 49379889.34 50943986.4 61026848.5 67487711.09 62401390.14 60187266.89 65422649.13 66119244.18 64888331.95 66047305.49 65189030.73 66466618.15 65986949.26 64773984.47 64196333.73 64095028.95 64248701.96 66794285.54 58324170.27 61370110.89 57037539.16 48344878.11 38445736.38 39177019.27 37874043.65 37275153.04 43452144.35 38282121.8 50076156.56 51137826.18 71028598.73 63571890.01 61453453.11 67281340.33 64835588.87 66491050.42 67178188.62 57548008.86 65553642.04 59197451.53 74561098.2 67037377.58 64212347.81 61730944.18 65239602.59 63375931.12 68261567.25 72036920.01 49247816.99 49508439.51 62842656.13 65590686.63 63321704.08 62802965.77 64366048.85 57443021.85 68767229.91 62859218.6 70033841.84 60396418.91 63470953.5 62540819.98 69488147.33 65013605.17 62460423.74 64808306.47 69112683.9 62341333.63 51400622.88 51254141.89 35735016.29 37894226.17 35850527.12 40482571.92 45082954.92 41299866.43 47700320.89 50882848.45 70808272.25 62257980.25 61210748.49 55353372.19 62307939.21 63756160.23 64641020.33 63431690.5 61156000.41 65506632.53 68214987.21 76635378.62 66211880.01 67895045.04 64382604.07 59546331 63687430.95 50607959.66 49871410.32 63326000.98 66371419.71 67589546.35 60626400.81 62551897.02 67459625.27 69366476.41 67499407.39 55795806.31 55869592.12 60867358.8 62958705.7 61449626.01 66328841.09 66800752.96 68520628.39 57719534.37 56877995.94 44670383.43 44932609.9 40993419.74 53874328.52 - - - - - 284.9101 64.9 4 284.9612_10.1 0 231194.6317 192787.5759 0 0 306100.0631 283919.6469 286480.2442 0 382668.2094 0 0 315966.9745 465699.0684 548366.9652 574527.3132 579460.3608 446205.9054 348109.9401 288872.4206 258494.7462 0 76119.32123 316007.5152 416222.0748 336156.6765 361900.5976 516321.5423 618589.5317 557237.2271 209822.0376 341069.5898 346429.6756 327018.5464 260433.492 240317.6611 0 338321.7975 305591.127 340502.0192 356566.768 362035.9601 730958.1541 607420.963 479418.0313 271311.4733 368600.8409 268027.1283 317680.2973 390563.9706 267408.7104 397904.0486 505399.9571 390957.4273 425754.2576 583527.4032 687322.1519 367374.4814 436868.4812 224898.9075 501539.4881 422011.2328 357289.284 235726.1894 167413.3005 280754.0036 177473.4901 181149.0864 222139.1538 184343.9764 312173.8497 298586.4436 295237.0607 369621.4819 276059.3843 302433.0194 336559.2692 547444.9848 519592.9234 429764.0327 220149.6414 631970.3617 437588.7069 258806.1998 325293.1461 271289.0005 148287.1216 351136.8004 232753.0354 359080.0303 197686.1205 371524.3004 381329.5953 432515.2652 676206.0758 443804.7289 391871.4174 396952.9123 442450.145 322796.2257 183382.0372 304605.1929 234712.9203 269013.4107 322091.9813 350384.265 310099.4676 496060.351 215491.191 654884.8107 511496.1913 353915.0468 411499.1528 583492.3453 545241.8547 318462.0599 419681.3466 264457.4204 242217.9561 200585.7469 304143.1321 308937.2342 405704.45 247586.182 148384.3838 322742.7611 356843.2023 453268.7409 381218.4143 453896.5063 460922.486 388121.7088 289133.4145 308537.1356 315836.2799 500051.0692 358562.9182 267255.1012 171973.9154 326732.0631 245073.7043 565800.5507 608223.2202 631864.2689 569546.9609 575125.5097 550315.0153 306730.6066 200688.2953 391027.4749 314310.7671 237715.5908 295084.2074 267542.5114 208810.6451 356324.8294 510409.3061 639614.5653 577624.8612 307728.177 309258.5324 199324.3222 272437.4063 254567.9474 0 163445.9688 248363.3345 320486.444 253899.1629 619597.3279 509170.8431 634254.1617 537476.4508 325743.0395 311958.6278 285225.8753 279983.9287 212690.9697 202882.3714 265955.369 278963.9328 228411.565 418556.1496 598280.1385 642591.7233 511835.8535 481014.256 356664.4664 338452.8387 274759.1628 322615.7757 C14445 Tris(2-chloroethyl)phosphate M+H Unique NA 284.9612 10.1 3 284.9613_110.4 0 399901.5599 504378.2097 0 0 947224.8781 272435.6296 284805.4138 0 0 0 0 726582.9652 359692.9002 701719.2326 1039860.374 947735.7895 803856.481 733793.9432 375239.261 269142.4826 0 187991.5024 570355.1882 257868.1937 139734.9558 444131.1656 597895.3771 874371.312 821816.0489 560821.1954 399345.4858 353952.8407 541895.2257 495616.6455 554433.4042 0 640908.6539 279798.8819 488669.5829 570682.3847 690269.4886 1073680.576 999872.7314 355664.7602 1102238.857 729672.9466 533886.9061 386297.0621 282624.7291 860969.1157 901440.9856 688385.5376 439787.9516 558170.4229 1120633.07 1230357.378 1038607.993 600265.7503 288335.6799 1054180.276 682905.5902 1055769.903 500781.9681 0 615184.0421 510790.6604 415881.2841 431159.883 582955.2352 390914.4504 647880.2521 330299.8356 378019.1502 355003.4957 631340.5783 457479.1138 656778.3434 691320.0896 720434.8136 903495.7324 662525.4079 870613.5574 721883.5139 751698.0972 0 540928.8144 501823.2473 115226.7923 735607.562 597245.8952 446969.1878 585922.3725 397160.4655 502867.8474 344668.9496 602275.6663 395997.8533 571699.7255 484246.7815 300590.8534 433078.8398 0 615144.3426 720978.2357 464461.7669 647025.001 869050.8084 807949.6535 810375.0328 479187.2844 546352.0806 1224754.913 568657.7766 800017.5904 634869.5523 247945.7299 438919.4666 407137.004 728540.6657 485302.435 626029.9976 656846.1283 382962.3074 902762.0765 1075929.956 430709.407 462887.9326 590470.3713 619224.1964 610641.9959 443262.2692 671803.1487 510734.9644 1350969.941 133856.4413 224282.0762 551713.6891 390489.2403 1047079.093 458956.6265 0 1238145.816 640945.7333 455765.7441 679577.0804 658132.5628 376838.5144 425442.4943 469076.3541 344174.663 502186.533 551098.4661 301415.4914 696211.6009 409873.675 667819.3799 1170016.167 632966.4439 372570.0361 550410.0629 277710.9686 571446.7079 200510.989 0 1142207.387 459025.7928 440020.9461 432247.7261 910227.1553 747743.1859 902180.3392 532826.4663 970691.2767 664702.9683 1218425.352 298058.2648 528770.1195 0 480594.8156 1390999.913 1087333.232 476508.8397 743863.3527 660109.2005 377890.9771 570476.8284 599159.0362 655800.0609 429079.6212 467817.1183 C14445 Tris(2-chloroethyl)phosphate M+H Unique NA 284.9613 110.4 3 284.9929_32.2 0 43951.85129 0 0 52435.3924 50479.83095 0 1984920.024 188578.96 0 98223.8121 0 9527319.181 787674.7669 1359508.042 1615359.312 3981436.467 1986816.158 755568.9712 251375.8263 471328.4987 494920.0774 225963.2539 175803.1454 0 191205.1157 145938.7206 2423544.036 559586.7836 240169.7195 244331.1663 225667.1834 4083569.448 487823.7921 402381.0624 215625.5849 322669.3805 275444.4312 301252.263 0 0 1029953.397 437872.3223 258908.9491 248072.9839 288647.0362 173790.08 190972.4279 132949.0298 0 0 0 0 180591.6963 206280.1543 559976.691 847910.0331 343786.7586 4778987.702 1139483.694 423547.2798 982692.118 711994.4838 253027.6755 112931.0464 0 519444.673 569566.6159 921507.9215 684537.1906 594376.3762 605231.7865 245702.8243 0 745070.8663 729933.8918 1160940.985 984332.0239 4526481.151 1179854.319 147994.238 559454.4812 2395001.71 886403.9177 476903.5847 6084707.121 2220546.517 547994.0001 498735.6049 362476.8626 1482277.206 515245.9697 504052.0042 312785.6115 0 288637.1932 87428.71637 386137.9251 0 317008.6273 215413.8787 219112.6827 422257.7171 449848.7289 871980.8118 404409.9815 332466.5819 0 294701.6711 0 2556140.599 838011.3325 378844.2968 1171741.826 483482.1125 676953.1904 404722.9707 487899.3211 507494.7547 484184.4126 440878.4729 478367.5051 470847.0122 495236.7118 8913633.261 988310.2088 575597.56 532991.1196 628778.4134 7260219.585 1253958.553 2840714.986 880346.4455 1666621.838 766533.9156 624116.485 515955.2654 711728.5993 508660.5869 463229.1916 440825.6079 407952.641 396096.8628 360711.5801 361821.3963 190657.7886 528490.9441 165045.9477 439923.8975 231179.2783 3279415.149 451384.1265 314330.8673 297018.3844 314599.665 313337.4053 1804938.87 638050.097 737921.1792 389555.6465 1530336.983 555684.9231 6694849.649 702824.9092 493251.4212 434923.8959 632925.2316 482315.8474 381622.4801 1197064.536 6780468.547 729143.0253 1319542.781 516457.2497 3884573.582 1353440.358 754953.5131 521840.0157 636023.2166 541566.6839 506831.8379 505877.8783 506051.3255 468786.9654 978831.1739 663303.9192 502923.8272 383817.8132 347259.0472 295786.546 355812.4463 - - - - - 284.9929 32.2 4 285.002_54 17945116.18 16603170.23 8048632.427 12406307.38 19160168.94 18976906.8 6775447.512 6610479.245 9677443.315 8916218.316 9460172.316 6681444.323 9005517.691 10314547.38 7858930.91 10242955.51 9337593.609 9101680.136 7987900.149 9632407.48 11448476.03 12012203.16 12689821.79 10047297.94 18985807.2 19625067.15 6699331.344 9914207.894 10026942.81 9343621.402 11109484.17 9864323.756 9894985.778 12073028.4 10455999.61 10307440.13 13523829.27 11607425.94 8157867.944 10901213.93 10081024.88 14804026.45 11319902.87 10839006.45 19640545.34 18984877.95 9496979.339 10480686.38 11909085.36 14792002.82 26422224.29 22317987.26 13745898.78 13443469.57 9742345.61 8449747.734 9171728.591 9025363.686 9297724.045 9736178.659 9077929.349 9712832.147 10845935.07 8954331.564 9366727.14 8623625.237 8332126.924 9883323.782 8723989.618 9601725.923 10387020.29 9454658.591 12250567.35 12627931.85 8993953.924 10069530.57 10493054.87 9136526.925 9152215.071 8610013.44 8723297.348 10184334.52 9723595.688 9965005.413 10383096.81 10576249.61 9203637.415 9343955.634 10884808.14 11329247.12 10734273.23 10899530.94 13975879.24 14396538.89 21609726.7 20605939.54 13949421.32 17141435.22 19591233.66 21324877.5 14110292.49 13848570.48 5674270.266 7109721.1 11981534.59 8783170.552 7713910.173 10011488.33 7929557.488 9316613.428 6861564.918 7274903.498 10442771.98 8107122.06 8342103.916 8814497.594 7379072.829 8784541.267 9634124.51 6852955.985 12973920.12 13879299.3 9060918.999 9304640.136 9807237.116 10709148.11 7862126.254 12510708.91 10328373.74 10886010.18 11043946.58 10442624.26 11150845.45 10344523.67 15180367.89 9263542.003 8950788.863 12121577.61 11371574.06 16581546.27 14938452.88 15852787.67 16602154.11 17793814.74 17903292.22 14029828.76 15117462.28 15073940.4 10872050.9 10806199.92 8345999.763 5594577.12 9656968.241 6504918.589 10416677.37 9200819.468 9121145.584 10347311.78 6382731.437 6948749.877 10889500 11669467.34 9681565.656 9429838.63 8198676.551 12661979.03 8953510.513 12519370.57 11164737.5 12322952.32 12941768.18 12810723.96 11548045.24 7968559.712 15124713.07 15089645.34 12418080.06 7301488.432 17234889.36 10989185.84 12880196.31 10712037.88 9857790.078 11043455.95 10606443.03 12369774.75 12311514.15 14741679.48 16407682.73 19225866.79 21447764.21 C06638;C15392 1-Chloro-22-bis(4-chlorophenyl)ethane;DDMS;1-Chloro-4-(22-dichloro-1-phenylethyl)benzene;11-Dichloro-2-(p-chlorophenyl)-2-phenylethane M+H;M+H Multiple NA;NA 285.002 54 3;3 285.0554_72.5 0 0 0 0 718892.3289 419316.7068 0 0 3735523.983 0 0 796466.1585 320557.03 0 791372.3968 0 524675.0302 0 0 0 1295785.433 0 223708.5072 1008858.045 0 1298193.746 0 890354.578 0 0 768540.3646 0 0 1866590.459 0 711993.6987 1863083.035 810847.4929 50281.71298 281280.7793 0 0 0 0 647985.6851 527666.9199 0 0 0 0 0 0 0 768270.9378 0 0 0 0 0 246479.0649 0 1143817.839 0 553302.8405 0 0 0 0 0 573842.2775 0 0 205039.1944 0 1044351.446 0 0 0 720711.7985 1046443.206 0 0 0 0 0 0 1760854.213 0 1126666.215 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1256077.548 0 0 624825.3637 0 0 0 0 0 0 1319857.256 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 641498.3803 538894.3652 0 0 0 0 C12390;C12399;C18550 Dehydrorabelomycin;19-Hydroxytetrangulol;Tiadinil M+H-2H2O;M+H-2H2O;M+NH4 Multiple NA;NA;NA 285.0554 72.5 4;4;4 285.079_27.4 3464222.798 0 6107697.785 15917798.46 1875359.84 2124707.593 10498834.43 6385860.4 34992003.35 5456863.728 23436594.01 30134178.1 3214414.356 23636002.4 3533336.725 0 23443175.29 40013976.95 0 8023312.785 14113292.99 29147506.89 4945547.788 23602549.53 0 0 0 13309426.4 8010140.241 8890542.747 4385999.781 26912600.38 83873301.14 38284304.2 5340248.845 0 7830997.831 13878891.14 5772132.079 4632695.048 2768112.743 11068722.99 21679583.6 24999969.36 2024771.13 0 10271249.72 3096207.93 0 0 0 0 0 0 42821559.72 11909624.13 16845204.34 10235839.54 23337120.87 31833903.56 794430.7072 2863397.785 0 0 28427260.9 1634980.363 68524588.6 0 682676.8167 0 19690723.9 0 0 0 16848505.33 10488680.06 1512376.136 15721022.31 0 0 42942127.64 16537462.97 13805174.17 9269820.246 7046959.814 6188322.68 13192659.65 19930472.13 6054181.557 10467050.89 40178172.55 1998935.418 0 2653989.226 3663709.217 0 0 0 0 1425479.015 0 0 67281037.96 24911622.5 8146859.683 6578211.618 2947187.603 3404905.15 3078125.616 66801831.19 31165265.09 14394339.03 8120397.827 16694656.75 18738683.97 4973571.101 1849424.815 8112086.167 21172145.36 24643259.79 0 0 8740059.796 20529116.42 18655733.41 7625881.464 8212283.378 11279123.27 19372700.12 45390576.91 3385140.438 19111828.69 8049632.157 23654619.36 31911189.95 5532573.332 1832993.77 22902165.49 19114936.99 0 0 0 2417744.202 0 0 0 0 0 0 0 0 50649539.71 56217991.11 5207524.99 14120032.36 13811264.67 11265759.19 16807282.75 21088269.89 16276282.63 23405848.35 10006828.81 31846714.1 36693243.36 0 14433215.63 22244110.62 0 0 412238.8251 17748079.99 3124456.741 20220791.61 24607201.09 4263433.29 27823508.51 14168241.97 5233538.423 3675676.93 10129799.47 0 0 9336467.861 0 1215129.675 0 0 1000595.222 0 0 4004940.591 C06948 Diazepam M+H Unique InChIKey=AAOVKJBEBIDNHE-UHFFFAOYSA-N 285.079 27.4 2 285.0836_105.2 0 0 0 0 2162867.299 1318463.651 0 0 0 0 0 0 403808.2066 0 0 0 0 0 0 0 1104629.63 0 0 0 1745210.441 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430822.4306 824616.4711 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252547.4251 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 879836.6725 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 933596.9847 0 0 0 0 0 0 0 0 0 0 0 0 1096211.152 0 0 0 814433.2752 0 0 0 0 0 0 0 0 827000.6133 0 699456.4015 915530.7802 0 0 0 0 0 0 0 0 591665.6647 0 0 0 0 1456868.465 0 0 0 0 1874352.912 0 2079700.135 1208561.23 0 1118978.628 811337.4006 0 0 1578005.808 0 603728.7063 0 1777218.155 1779053.56 0 997706.0265 0 0 1729129.77 4101184.209 941678.2339 2017040.536 712749.4919 1073392.828 1323214.375 1093907.202 0 0 0 0 C01762 Xanthosine M+H Unique InChIKey=UBORTCNDUKBEOP-UUOKFMHZSA-N 285.0836 105.2 3 285.0931_88.9 0 0 0 0 829929.5939 884036.2428 1349824.999 5246576.148 5237660.627 14191766.03 10821363.41 15268742.28 9866809.74 8330513.122 7877944.184 8478368.285 11413197.5 2912702.271 3930386.611 1524714.074 3912882.075 11080270.21 6692833.937 7340187.542 1364047.89 744180.4616 3321913.356 6096599.988 10196816.73 5228776.629 8129600.508 4525721.343 9470791.927 5998238.591 4029427.232 11011989.44 11351267 6650521.631 2818922.236 5275971.916 6092554.507 13034486.38 13703200.2 7239477.895 1087818.388 1308146.126 0 0 0 0 0 0 0 165284.8956 6789978.546 5305559.442 5590732.24 6176352.135 5353713.652 8789114.855 1897607.363 5304651.515 3218651.681 7197320.018 4529661.845 3271341.052 1030051.674 11036613.24 4441996.616 9217760.734 4465383.552 9413228.264 69316.94697 198023.0835 9368907.024 7420332.273 9543374.281 4990535.763 6263509.171 11500790.13 7528950.814 5368398.134 7834693.963 9798402.128 7984125.033 16790100.21 11204951.99 12081572.41 5418709.788 15231510.66 7100538.066 9722633.868 1362298.004 1276685.673 0 0 0 0 0 0 571525.8267 457441.3989 4472375.812 6247213.673 9157556.2 4199261.901 7157636.22 5004118.126 5893287.268 5125605.964 8956803.1 2142285.958 11641670.83 8929907.001 8509535.283 3374414.338 9761558.916 6109819.458 8361089.866 13172705.03 536525.6166 447757.6172 5060949.481 5028930.346 6827859.642 7881726.913 5476227.203 8741825.863 18752117.66 11172603.07 16441328.32 10565028.57 7250267.351 3681549.083 13134254.13 5627437.12 7456523.19 6867766.004 5132541.002 3892191.727 1435449.908 1411440.345 0 0 0 0 675356.5443 0 674685.6835 767897.9695 8116542.403 2248083.915 3441443.327 2517963.132 5412231.463 12633746.02 3643963.395 10230911.86 6139326.067 5384445.22 11048116.46 7795503.872 5899231.004 5908956.175 5276096.18 9224444.098 6166833.533 703354.0448 741302.1033 8557444.109 10582187.76 6367318.466 3949984.046 11237536.68 14075579.59 18578591.06 10612206.41 5240654.679 6799942.418 11737581.46 6114239.298 6958223.443 8502044.976 5314682.493 11646334.88 1396951.258 1853368.895 0 0 0 0 C14854;C18278;C18279;C18280 9-Hydroxybenzoapyrene-45-oxide;9-Hydroxybenzoapyrene-45-epoxide;910-Dihydroxybenzoapyrene;Benzoapyrene-910-diol;45-Dihydroxybenzoapyrene;Benzoapyrene-45-diol;1112-Dihydroxybenzoapyrene;Benzoapyrene-1112-diol M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA 285.0931 88.9 2;2;2;2 285.0997_44.1 8973542.249 3842159.447 2012450.519 14573740.4 0 0 2084062.729 3587535.405 2766247.801 0 6909342.183 0 3523408.804 3251173.016 3232668.816 0 5962972.527 0 892542.3793 1928213.86 2083953.621 695500.5075 2390545.626 0 0 1493373.316 2800391.862 15883345.85 2347446.717 0 0 0 789915.2921 9234627.491 4882333.299 10208747.15 9236648.801 0 2805080.276 2112029.321 2393543.787 2088968.895 9556611.765 0 676900.0211 2423618.883 5436406.45 5604599.069 9007384.163 11155375.41 6515750.946 7546683.912 1309349.329 1999726.744 3219856.538 4303944.758 1205969.342 5640250.201 6166001.109 5701183.9 1804880.752 313816.5718 4017684.284 1669034.757 4778493.567 0 2034963.709 2393968.292 2159500.069 920351.3318 0 0 2284952.021 2256853.93 2304757.484 6072277.014 162311.953 7166420.696 4924061.699 1481486.676 27247724.27 8112386.432 2018294.071 4811694.571 4911032.605 6773392.838 2150566.029 0 941001.1469 5315591.7 3574916.958 1426806.227 2561008.773 2489304.594 8600923.299 8284861.309 20615059.05 10993742.33 5732057.477 5735344.228 1377586.416 1519349.052 1120568.496 2708971.026 10630712.54 0 1726238.928 3604552.917 1531810.561 0 5903329.19 4548968.26 8791499.271 3282031.81 1473133.645 4531171.062 0 5044694.573 6785753.891 4362237.651 1509409.196 1884941.233 4020420.842 6307445.999 16549971.29 7188978.087 2275723.538 3969465.263 29925196.85 4543758.013 0 2581997.637 3339837.428 0 0 2624730.68 2225275.005 4747606.927 6606583.337 4489470.222 1829244.538 1434751.057 5456417.842 5218586.029 13079059.37 7656080.628 4603022.513 5299732.069 2010610.694 2077606.215 0 0 2653968.072 1628100.04 11611354.21 2592647.067 5000478.236 0 5564711.283 5004806.645 1397341.756 0 0 0 0 13595929.79 2572685.381 2415668.519 2172006.406 1574333.509 3214842.347 2675403.591 5600981.03 2635368.945 3060083.861 1853001.095 14384804.11 2810179.608 8696819.259 4944107.386 1974138.749 5598390.349 2056373.976 29539902.32 3608569.543 2079593.984 2142715.498 4919888.948 6219541.954 8587793.964 11314438.21 C07576 Psilocybin;Psilocybine M+H Unique NA 285.0997 44.1 3 285.1307_14.9 257770.2175 258183.1046 204041.4999 201318.7683 213894.1384 7212670.81 271510.8874 249786.9931 257394.6638 227933.0843 294724.9871 836807.2931 1080902.567 9250647.791 271508.0156 937964.5117 264260.8869 256942.7462 278694.5754 275276.6061 860655.8004 268065.5054 2729715.862 226766.3486 3072724.693 227766.2586 250504.1609 5143441.679 243859.0668 224370.2195 239216.9257 238323.7945 234229.3848 242528.6382 221653.7536 208263.5744 3892264.285 1023755.489 130579.701 1148195.991 216933.5516 230637.8019 1609737.501 0 1027721.973 1406139.628 150358.8617 2896555.162 139364.5505 185070.1094 254665.0121 3867210.022 0 378833.8428 434942.7624 368138.772 414950.2144 390826.7661 352610.5438 303705.7646 310112.3851 357374.4934 369616.9724 300401.6957 387069.5887 419269.6046 480351.726 378436.5077 360300.3612 377198.4996 400193.0442 454931.2393 0 603069.6324 292939.4504 7922085.83 374743.2459 417898.2695 389837.9066 429125.6307 448442.7906 415358.1342 11280854.25 2458572.601 352711.0989 407619.4642 369132.5168 394209.4063 401870.3192 433951.0532 395694.1204 405283.0853 441508.9683 394417.8444 4584144.527 4370253.697 286158.4963 0 5533028.754 3653327.158 355219.0122 449692.5364 2859572.521 260519.2256 306874.6199 245324.0757 205626.4206 226361.8182 207980.9793 6551448.546 243626.4081 208648.741 248921.6029 463466.2856 295002.1279 283498.9236 219747.5612 233657.5028 264113.0257 1002628.243 0 519528.9159 241835.2539 775015.3092 12615508.79 277285.6342 206391.0853 251353.1872 204175.0483 0 258585.2014 297656.4029 259103.2602 244019.3004 2030992.404 240617.4429 221602.3857 288352.1533 180891.907 260711.7894 230689.8456 249336.8575 242459.844 3368453.195 217892.7367 0 2985855.803 6523283.273 377501.7104 316371.838 352162.9069 307679.7418 301308.6108 355257.8472 345930.7746 355481.5894 5865390.957 1416113.697 191162.153 250967.5773 340412.6007 280717.6071 447907.7614 294808.0838 339521.9531 298846.4864 236793.0772 449999.2228 576264.001 192100.3338 833600.1736 312179.7927 238151.8549 203458.8512 1862525.467 351327.4747 149684.8635 301311.4916 265118.5509 238713.1309 278117.2042 215348.3962 317171.2602 351701.0185 3797286.639 318014.3746 263569.6404 3303301.805 6654436.53 0 243960.0294 C00837;C12839;C18668;C19537 Streptidine;Piperazine phosphate;Formetanate;Dicarzol;Triethylene glycol diglycidyl ether;Etoglucid M+Na;M+2ACN+H;M+ACN+Na;M+Na Multiple NA;NA;NA;NA 285.1307 14.9 4;4;4;4 285.1594_30.6 0 0 0 0 0 0 176496.0318 4237841.673 3273435.192 0 3484874.486 0 0 0 402717.8063 0 0 466332.8314 0 654924.7693 0 0 491010.9287 846896.5942 0 0 0 0 0 0 852860.4406 923478.3794 0 1550130.797 0 0 1733103.103 278112.2539 0 1636753.25 0 0 0 82376766.08 0 0 0 0 0 0 0 0 0 0 0 0 1744280.946 0 0 1708032.377 0 0 0 0 0 0 1078172.838 0 0 0 0 0 0 0 0 0 0 0 3460354.597 9017767.819 0 4209189.196 0 39472704.1 27132115.85 52445579.28 0 39758964.55 0 0 5971171.899 0 0 0 0 0 0 0 0 0 0 0 0 2844154.331 2555667.473 0 0 0 0 9628705.549 0 1417714.608 0 0 0 0 0 0 0 0 0 0 0 7936726.044 0 0 0 6629608.161 4041911.567 0 0 12331354.81 0 3603595.065 7595884.301 4896204.515 0 72473526.35 0 0 0 0 0 0 0 0 0 0 0 0 0 2730497.518 8397780.312 3214898.214 0 2283004.354 0 0 4316977.827 5829474.37 0 0 0 0 0 0 0 0 0 0 15296419.59 0 0 0 0 0 0 0 0 4947073.981 0 0 0 0 0 0 0 0 0 0 0 C13666 Tropisetron M+H Unique NA 285.1594 30.6 3 285.1752_34.6 0 0 0 0 1482118.188 1015463.802 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2229062.088 1714474.497 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1901703.462 2737672.514 0 0 0 0 0 0 1019660.781 1092682.653 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1528447.863 1562208.347 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3294787.437 3203044.042 0 0 0 0 0 0 1199901.852 1172647.528 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1427991.242 1130726.22 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2685598.761 3292879.477 0 0 0 0 0 0 1643316.011 1566601.479 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1647226.232 1628613.372 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2280174.472 2332732.881 0 0 0 0 - - - - - 285.1752 34.6 4 285.1848_14.9 4280183.033 0 0 0 1531084.499 1510954.63 0 0 0 0 7372778.493 0 0 0 0 0 0 0 0 194710.0053 0 280619.3558 0 0 4047390.664 0 215817.0616 138798.5535 0 0 0 0 0 3193730.679 0 0 0 0 0 0 0 0 0 0 2414241.514 0 0 0 717012.2205 269988.8034 131249.894 74809.40784 444022.3106 125884.8998 130372.9583 92838.99763 1141581.764 0 90179.65333 0 157694.3693 24722.84668 0 0 0 0 0 0 104063.0926 0 0 0 0 0 0 0 39327.97204 0 0 0 0 1635458.453 0 18864212.46 6461072.101 34240.27325 141601.5402 0 0 219468.7998 0 40031.17181 1515927.953 1921684.45 66567.54042 0 648690.9545 328394.9509 238503.4241 245067.4861 470389.8317 252625.7172 0 249108.1937 0 223098.3257 0 0 269056.6025 0 0 0 0 3630854.163 0 292240.4609 258793.7619 0 255128.8878 252442.6723 263314.3036 983265.5963 245321.6211 0 0 256411.2955 274641.6082 0 0 0 0 0 0 0 0 239721.3037 309851.8413 18482389.66 0 229291.9232 0 0 0 0 309070.6445 0 226267.7414 0 0 0 0 0 126436.1529 0 0 0 0 0 0 0 110671.6798 0 0 0 0 659143.6576 95785.82916 0 0 0 12266158.74 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3381377.264 C14257;C15194;C15211;C15255;C15323;C15454;C20144 Methyltrienolone;Metribolone;17-beta-Hydroxy-17-methylestra-4911-trien-3-one;Androsta-49(11)-diene-317-dione;9(11)-Dehydroandrostenedione;44-Bis(4-hydroxyphenyl)heptane;1-Methylestra-135(10)6-tetraene-317beta-diol;3-Hydroxy-1-methylestra-135(10)-trien-17-one;1-Methylestrone;Hexestrol monomethyl ether;(RS)-4-1-Ethyl-2-(4-methoxyphenyl)butylphenol;Androsta-14-diene-317-dione M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;NA;InChIKey=LUJVUUWNAPIQQI-QAGGRKNESA-N 285.1848 14.9 3;3;3;3;3;3;3 285.2063_12.7 1543875.722 1666462.328 1768283.329 1676818.388 9402101.92 1953601.015 1546329.746 1738242.861 1628764.973 1318928.152 2869581.868 1434851.834 1533644.465 1525088.49 4222440.197 1817543.381 2115154.015 1549056.298 2006589.859 1639550.837 1612802.353 1514139.619 1954095.131 1691490.321 8822636.966 1758084.546 1465618.195 1820599.768 2176576.578 1341928.741 2245226.86 2074808.427 1609765.068 1552982.483 1454801.13 1538272.981 1496774.244 1376961.309 1579077.664 1297507.97 1568064.481 2853901.964 2041757.417 0 0 7306440.835 1643651.49 1774357.899 0 0 797393.401 773615.3544 12964141.74 7920829.621 837679.2147 900038.7827 872712.3028 900723.1101 141744.3467 8011734.22 505215.4325 424653.1284 403274.8894 1067878.004 0 5607736.79 184853.2441 476814.9128 2098820.972 1226472.279 339188.6532 484242.7554 11822572.68 15029268.44 651756.5949 488712.3271 0 860338.4699 413227.4712 327911.2359 0 637409.9599 3603118.988 0 0 889952.8783 474985.6889 74156.29352 383451.7704 554192.3908 375750.7562 456829.5691 14539174.41 14615710.93 368157.8919 751534.1414 465007.9342 234108.0368 0 196540.5811 11696474.97 5407536.749 265161.1463 0 0 0 0 322043.1103 0 12035990.11 0 439699.4277 0 0 0 559903.1633 0 2561191.744 0 0 17595445.24 10150844.14 0 0 0 0 0 636473.9667 10036068.62 0 6349897.176 0 342148.8745 9183901.538 0 0 0 0 380605.8788 477119.4445 11650470.72 15631778.99 179617.0419 0 278702.5989 0 0 0 0 1060103.117 0 0 0 0 0 0 0 0 0 760588.9551 0 0 52359637.11 56819115.96 51665629.33 0 0 1134288.182 771349.8522 0 0 0 0 0 36080.94688 0 0 0 0 0 0 0 0 0 0 0 1319390.506 0 0 0 0 C10756 Cadiamine M_[+3] Unique NA 285.2063 12.7 2 285.2214_22.8 0 20320240.88 6372070.532 7113200.539 0 0 115574.6973 0 0 0 0 0 0 0 0 0 0 0 0 0 163941.0082 121329.0021 119959.4093 0 0 0 0 0 0 0 0 0 0 0 162675.6658 0 0 135194.6752 0 0 0 0 0 0 0 0 6419167.625 5510024.166 22777490.74 20432368.04 8022592.551 7655953.75 0 147916.961 86192.10564 0 0 0 0 913766.7685 150692.9489 139637.6702 0 0 0 0 0 0 60277.29644 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147128.9979 0 0 0 0 7465016.471 7973059.581 22533641.11 19698514.34 8036128.661 7245430.452 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8331844.048 7548127.529 21833788.02 21294623.68 8137265.426 9407438.083 161493.2842 232488.1855 170591.4957 0 186703.974 0 654285.069 0 0 0 0 0 0 0 0 0 0 0 0 0 218598.6974 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6967453.117 7210075.565 22116575.01 839625.4003 C06087;C06428;C07198;C09118;C09148;C09159;C11874;C11888;C11889;C12077;C12083;C14255;C14490;C14588;C14890;C15003;C15008;C15017;C15036;C15070;C15184;C15188;C15259;C15318;C15412;C15460;C20149;C20208 Abietate;Abietic acid;(5Z8Z11Z14Z17Z)-Icosapentaenoic acid;(5Z8Z11Z14Z17Z)-Eicosapentaenoic acid;Eicosapentaenoic acid;58111417-Icosapentaenoic acid;(5Z8Z11Z14Z17Z)-Eicosapentaenoate;Methyltestosterone;Isopimaric acid;Oryzalexin A;()-Pimaric acid;Dextropimaric acid;Kaur-16-en-18-oic acid;(-)-Kaur-16-en-19-oic acid;Kaurenic acid;Kaurenoic acid;ent-Kaur-16(17)-en-19-oic acid;ent-Kaurenoic acid;ent-Kaur-16-en-19-oic acid;ent-Kaur-16-en-19-oate;Levopimaric acid;L-Pimaric acid;Neoabietic acid;Palustric acid;NSC 148945;813-Abietadien-18-oic acid;(5Z7E9E14Z17Z)-Eicosapentaenoic acid;(5Z7E9E14Z17Z)-Eicosapentaenoate;Mibolerone;17-beta-Hydroxy-7-alpha17-dimethylestr-4-en-3-one;Stenbolone;17beta-Hydroxy-2-methyl-5alpha-androst-1-en-3-one;17beta-Hydroxy-7alpha-methylandrost-4-en-3-one;7alpha-Methyltestosterone;17beta-Hydroxy-6beta-methylandrost-4-en-3-one;6beta-Methyltestosterone;17-Hydroxy-19-nor-17alpha-pregn-5(10)-en-3-one;12344a91010a-Octahydro-6-hydroxy-7-isopropyl-14a-dimethyl-1-phenanthrenemethanol;17beta-Hydroxy-5alpha-androst-2-ene-2-carboxaldehyde;2alpha-Methyl-5alpha-androstane-317-dione;17beta-Hydroxy-117-dimethylestr-5(10)-en-3-one;17beta-Hydroxy-6alpha-methylandrost-4-en-3-one;6alpha-Methyltestosterone;19-Nor-5alpha-pregnane-320-dione;17beta-Hydroxy-2alpha17-dimethylestr-4-en-3-one;2alpha17-Dimethyl-19-nortestosterone;17abeta-Hydroxy-D-homoandrost-4-en-3-one;D-Homotestosterone;17beta-Hydroxy-4-methylandrost-4-en-3-one;4-Methyltestosterone;17beta-Hydroxy-17-methyl-5alpha-androst-9(11)-en-3-one;9beta-Pimara-715-dien-19-oate;syn-Stemoden-19-oate M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O Multiple NA;InChIKey=JAZBEHYOTPTENJ-JLNKQSITSA-N;InChIKey=GCKMFJBGXUYNAG-HLXURNFRSA-N;InChIKey=MXYATHGRPJZBNA-UHFFFAOYNA-N;NA;NA;NA;NA;NA;InChIKey=MLBYBBUZURKHAW-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 285.2214 22.8 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 285.2424_12.5 1477381.344 7127253.742 4589773.243 5177991.958 0 181493.2168 0 0 0 0 305733.1114 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4392069.436 0 7714601.879 1503543.648 0 7050560.692 371645.6675 1357502.861 318978.1021 0 350887.0827 286226.4141 295319.904 327105.5269 304498.9408 192453.3439 273869.8548 2700776.274 517337.6498 2602554.767 310390.3312 441360.6907 253317.8113 274154.3808 166829.4584 276705.6625 711687.3654 181160.6851 222056.8128 173487.9348 168144.8005 0 232238.3076 285255.6226 163105.5703 359363.3118 152968.9758 108903.3604 234333.9695 0 89278.15336 194340.5739 0 269143.5087 295437.1174 192657.9947 228787.1297 242041.6947 251110.6077 0 3070043.806 0 344262.7674 264101.1887 0 151901.0486 230293.878 261090.64 320278.2211 3254482.934 2321164.309 445792.8629 251455.7749 365190.3102 423837.7675 0 0 194456.423 0 0 182689.4904 0 427827.3339 16858.31847 458004.9296 122700.3905 220105.7153 63653.56048 227415.7602 174319.3053 325748.101 35732.83623 0 0 5802586.513 3264184.361 0 2034255.97 114135.3726 0 318694.5976 458581.1079 1763444.566 256502.708 575200.0012 275346.0248 354904.3844 255310.8303 0 0 2752763.476 106839.9682 0 479792.075 58544.90985 114283.0918 0 0 135789.2164 0 0 0 0 0 0 0 0 0 0 130496.5169 144485.5765 138538.7073 227025.4083 0 0 0 0 0 5705942.834 0 0 0 0 0 0 0 0 0 937291.2645 0 90610.53031 0 0 0 4967138.411 C13792;C13946;C14996 2-Methoxy-5Z-hexadecenoic acid;2-Methoxy-5Z-hexadecenoate;(5Z)-2-Methoxyhexadecenoic acid;2-Methoxy-6Z-hexadecenoic acid;2-Methoxy-6Z-hexadecenoate;(6Z)-2-Methoxyhexadecenoic acid;12-(23-Dihydroxycyclopentyl)-2-dodecanone M+H;M+H;M+H Multiple NA;NA;InChIKey=LSKONYYRONEBKA-UHFFFAOYSA-N 285.2424 12.5 3;3;3 285.2788_24.9 6482495.779 3535584.036 1076537.718 1202406.341 3764678.154 4104569.425 5734375.969 8207209.17 7245937.268 7293034.808 6420898.753 6406410.729 5137789.698 5788313.275 9328215.843 7269334.376 7625621.402 6887736.639 4669399.404 7976811.454 6312606.476 5599148.167 8192454.164 6841932.632 3759789.452 3523053.505 5804536.82 5854339.962 6646705.221 4342757.697 7970148.092 7713359.159 8689824.979 6943699.372 5956000.189 1291922.951 6126950.99 2652149.48 7243979.495 7067581.147 6856660.241 5950784.12 5968070.001 4928482.143 2880775.611 3457655.273 673253.5134 716562.988 4002596.928 3307649.16 369722.4413 340562.7057 2737454.178 3766194.633 2551483.932 6771958.33 7470517.425 7556653.172 6727602.474 5130328.869 6654597.101 5656389.549 4731788.68 5795138.057 4871268.78 6170953.055 6100928.815 7087225.076 6407472.283 7591559.884 6150582.276 6941639.183 4041058.057 3451106.849 7050824.755 7853842.345 6719238.193 5692943.061 6780922.132 5778913.089 9325871.487 8121557.707 6601327.911 6215323.586 6715781.381 6996784.959 7348431.982 6629971.344 5716843.668 7428648.054 7461527.496 6052064.572 4120358.923 3937036.585 0 437695.072 4056321.646 4738630.675 504744.065 426814.699 2993504.774 3566534.805 6319184.032 6406749.172 6527712.392 8024120.413 6627283.843 5005322.582 5262831.694 7803324.242 4361799.947 6748418.414 6360667.635 6555826.785 5934515.86 6421279.995 8267652.671 5603177.262 5722868.075 7091589.219 3605711.699 3475942.452 7391541.916 5487572.393 6683153.411 5910058.688 5637880.778 6372007.807 4620662.668 8662787.741 7812830.471 7296612.786 5636042.017 6903982.614 8209999.739 5354731.548 6730732.727 7287428.271 7314898.892 6150451.564 3082783.775 2735735.193 194783.9872 216358.2892 5730672.143 3540170.755 946316.153 1257649.314 3649472.304 4121964.842 6489593.808 7899701.879 7953748.379 6046271.923 7379080.819 7797928.81 4827144.992 2182459.906 6236159.302 7195144.816 6695623.078 6659229.539 6186493.986 4661248.163 3568693.367 6151518.612 5670837.269 3978550.564 3632752.629 7260421.074 6564893.579 5590718.657 7928446.007 3077503.633 5864397.518 7179508.919 5593997.25 4819425.324 4814310.872 6666416.339 6701125.663 6601126.26 6726822.695 8190371.456 8240983.494 3940409.466 4515966.162 840435.2444 1144786.23 4175508.803 7734461.153 C01530;C20356 Octadecanoic acid;Stearate;Stearic acid;Isooctadecanoic acid;Isostearic acid M+H;M+H Multiple InChIKey=QIQXTHQIDYTFRH-UHFFFAOYSA-N;NA 285.2788 24.9 2;2 285.2981_13.7 1546129.088 3527105.39 76383.66233 108843.9301 536656.397 735952.2317 97965.37418 132521.2538 64068.91487 40777.88867 49788.85265 49723.28648 113747.3333 0 0 161101.0063 0 158118.3718 59880.61447 154228.5298 161610.9191 156518.4736 155506.1653 121691.1417 619771.4763 264028.0676 143795.0164 183347.7068 0 0 0 0 111460.7304 137973.6868 105242.1059 127144.2707 149851.3264 94644.05071 137803.0198 112015.6068 0 723202.3253 0 429729.2423 504051.2155 341998.9168 123806.9385 110469.8598 3434828.865 2657830.585 178573.1361 187724.7907 239288.2706 515491.1269 3626399.346 221333.38 868990.8706 245960.6292 210207.3531 250973.042 214296.315 211634.6657 222436.5287 0 0 0 0 0 114184.3802 45623.62985 126911.929 47197.35611 277302.0188 191979.1097 140877.0012 46596.47559 136300.1117 183417.359 0 451647.1293 0 0 0 0 0 0 30989.51591 112516.2906 117510.6451 124341.9874 44601.56644 54479.80138 262094.4658 217814.4934 192785.3589 153297.9132 2411196.928 3438974.118 215309.0979 231465.8759 384501.9833 321467.4144 175663.4334 201002.6647 182628.3426 135579.2816 105975.5594 0 163373.459 0 102713.8056 0 0 0 0 0 244526.1174 134993.2868 138799.7871 0 198461.4111 230757.0329 211129.1212 0 0 187125.976 183101.3529 276291.1157 0 514101.6611 0 194718.5766 207477.9746 211264.9716 136977.0159 166149.2003 213395.0874 0 0 75401.82974 182304.1848 443838.5527 249388.2602 0 3103511.596 2934303.567 182712.2784 195945.955 161524.7975 188996.8892 168063.9764 148295.9545 166949.0323 137912.4744 156534.6174 192001.2766 0 449196.6273 0 254016.493 193433.9475 143763.1914 187220.3902 0 0 223164.7675 63704.24951 126256.1536 151605.9848 0 0 0 0 140088.2264 0 158111.1676 193071.4295 89332.81674 0 72242.27168 0 153235.8654 0 0 179729.3198 172018.8052 171910.211 158577.6073 152777.6427 3168810.129 2105297.576 C13846 Octadecanamide;Stearamide;Stearic acid amide M_[+2] Unique InChIKey=LYRFLYHAGKPMFH-UHFFFAOYSA-N 285.2981 13.7 2 285.8134_182.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167787.4474 0 0 0 0 0 618674.7236 683141.1086 273218.4666 0 0 429344.6988 345830.8649 1005473.858 0 0 0 648826.9984 664377.7137 293834.4803 608257.4335 435416.7226 0 266815.8713 1116238.229 741667.7643 435719.0866 978672.3312 0 0 730452.7479 1275438.908 0 937002.0161 970289.2763 635603.1499 190816.5999 706008.9343 466888.9739 0 0 0 0 0 0 0 536036.7389 454035.6611 648762.946 0 448485.4896 0 0 562643.422 1121679.093 449093.4479 0 0 0 0 605326.4909 427406.0363 685571.547 1022529.78 325195.1559 474332.1761 407436.5395 809151.7642 775485.6098 533825.7692 0 495443.1258 0 627256.1526 0 481219.5838 0 423925.8782 334384.5229 473626.6178 0 0 428937.6947 1263362.548 0 384486.5499 473163.504 0 0 0 229589.5766 0 0 0 0 274262.3516 960728.2761 0 1510055.171 1211052.837 1124464.062 474857.8778 430785.806 474188.7902 650987.4474 0 485076.5248 508533.6289 525282.1857 0 0 0 483462.2003 889176.2208 523205.6847 936459.9133 486531.1679 450972.8146 574114.4988 219167.4425 264230.3745 685219.3526 287605.2282 0 379913.4584 606706.6974 800272.3856 177477.7404 609361.6821 438513.4871 468563.474 890142.3416 412013.2792 319928.346 0 576425.2206 0 0 - - - - - 285.8134 182.3 4 285.8901_198.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 590564.2321 0 0 0 0 984800.9693 0 812809.6162 0 0 0 0 0 660164.2987 0 1103306.873 0 709147.0546 0 671768.4621 471197.2433 0 588661.812 578328.3792 1251475.363 509241.0158 0 845916.1363 0 0 0 767025.7414 809663.149 0 902643.8956 0 0 539626.0976 0 0 0 0 0 0 403705.8495 0 0 619141.9946 503187.6976 0 984798.2448 636509.1598 0 0 0 0 1000541.989 0 838017.7879 0 0 1032704.399 743001.172 964886.9244 0 0 574598.9877 677410.0036 1070193.554 0 0 495987.4451 0 0 733427.4361 0 863852.1378 463472.4306 562263.8249 918172.1723 930575.8756 0 728319.9032 739552.0097 0 0 0 0 0 0 0 1324358.992 0 0 0 630454.9935 854416.3225 0 733484.7402 1202278.969 653020.3354 0 700050.1624 0 0 726078.2325 532476.2853 0 0 0 0 0 0 641174.0271 640498.2005 1274790.889 0 0 667775.9947 777598.4882 0 0 0 0 0 0 0 0 0 0 1007769.752 0 689356.527 570800.5979 0 0 0 0 - - - - - 285.8901 198.7 4 285.9028_61.7 3090191.035 4617720.428 0 0 826409.1164 820495.571 0 240463.489 0 876261.1784 484354.2836 356470.7775 48463.81485 319852.9003 214950.9145 201447.4037 88464.4737 0 2393102.557 0 1066054.356 625204.3925 1925794.689 873263.9995 1051364.241 1032861.701 3283115.836 730520.6143 660435.96 0 0 2502375.822 619275.7312 248598.5019 212855.8979 589298.129 1149023.056 321070.8994 115499.1111 0 101551.7137 269893.4277 251262.1117 1375718.844 1005315.155 1023096.488 0 0 3750185.336 3234750.778 0 0 544922.2571 642285.7452 3714999.169 565531.0142 325456.8008 1534359.564 0 1261384.497 0 428537.8722 971026.8572 735349.153 567787.2867 521365.0295 610646.983 1293972.279 0 0 701516.7969 429692.4461 565709.7288 522498.7104 0 3387023.059 447209.3753 559559.1803 474243.503 401528.1732 483437.3435 1469182.714 737947.5869 354404.3967 441645.9173 0 1146807.83 476704.3652 0 585526.8058 619855.1271 793949.5605 986652.4968 1030907.517 0 0 2645559.41 1274949.166 0 0 568894.8435 558519.2583 856085.6167 698450.8367 0 0 1632323.576 927369.1581 0 0 2821531.761 0 991897.1246 676530.4469 629671.4054 543887.6381 547225.0551 712132.228 586905.3937 0 757627.4341 517249.6191 491740.4492 846673.2095 322843.2672 553534.651 444020.8697 646606.8069 0 755155.6965 6636706.74 533360.4734 0 0 0 745984.5597 1177788.931 576102.4912 695228.8182 649140.0523 1115119.147 1090434.144 0 0 2899182.026 1751979.36 0 1162789.365 437493.5858 556908.4995 2298889.627 424903.5103 544018.1123 0 0 1796888.021 417968.8717 0 0 0 543488.3907 681621.0005 251183.9659 1980640.723 0 486534.0384 593029.0535 437981.3603 400574.9229 746400.718 582426.0836 1852937.912 404013.4731 307793.4609 1490561.008 747156.8798 1877128.779 970722.7812 0 630308.1647 711305.8268 373569.8865 593669.3967 1010791.933 302275.5585 785187.327 1016152.626 0 1560439.157 1877513.356 6654761.014 - - - - - 285.9028 61.7 4 285.9134_66.6 4067686.584 0 1509769.417 968578.5517 1127076.897 1131081.98 981151.1989 1251315.347 1030225.99 1723326.437 1893139.906 1415844.626 1740767.313 1634972.592 1049625.523 1945626.701 1351515.526 1259033.435 1804627.503 1361846.213 1352039.255 1597711.042 1177376.118 1691576.698 1660749.238 1620858.687 1150724.386 1291261.148 1756407.368 2023483.821 1470198.426 1738355.141 1415220.756 1619202.324 1035203.999 1224002.335 510995.891 1817325.903 1280567.593 1961719.263 1432848.534 1655984.46 1744778.871 1578257.409 1380906.186 1720801.894 1653954.293 0 0 0 0 0 1219270.485 1300103.401 2370016.341 1220211.04 1594300.166 2045030.191 1513149.822 1537908.074 952198.8717 1932380.317 915220.2084 2599683.657 1805275.928 1745375.48 1984203.943 1726510.645 1547418.808 2146774.01 1430027.943 1752752.749 1027236.74 1056921.747 1237539.054 1430054.049 1379205.029 1362523.221 1251219.484 1519763.221 1385281.941 1330597.679 1366888.14 1436915.64 1509952.841 2027329.133 1034609.848 1555456.282 1901864.852 712583.4593 1063876.031 2256407.751 1255228.763 1217661.401 0 0 0 0 0 0 1452706.883 988417.1934 1560988.882 1763985.017 1351088.654 1404771.196 1656284.705 949737.2414 1436727.84 2151904.246 2614921.949 1248654.187 2139700.388 1527930.571 864338.7403 1696907.459 1327280.305 1093290.988 1861234.828 1093649.67 1139579.407 1239403.504 1180437.795 1972931.886 1456811.883 1646161.492 997572.613 2031621.908 2129524.853 1035725.006 2082644.283 1546499.055 1526619.973 1536345.532 1366194.807 1431141.562 824835.3346 1025735.307 2016089.593 1338945.418 1074636.261 999187.405 0 1684583.078 0 0 0 3072218.877 1434219.814 1164116.87 1519025.547 1091601.593 963601.786 1103733.774 1461630.132 1433874.788 1035775.68 2018707.499 1071250.058 1194706.258 1206133.156 1951161.648 2000461.215 2538557.546 1721950.843 1474097.074 2052653.103 1056252.709 1086322.571 1323472.604 1191278.85 890244.1432 759053.0163 1532941.132 1494865.156 1289924.342 1309709.333 1791514.199 1535932.291 1458959 1398130.549 1482163.12 1265499.388 1175932.502 1855946.874 1596820.508 1470771.32 2045422.8 0 0 0 - - - - - 285.9134 66.6 4 285.9679_67.1 854059.5392 10287271.42 3921264.468 3715780.557 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3016329.296 2980343.622 7274015.12 8910902.976 2690440.499 2951429.107 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2035392.508 2096412.635 7043204.93 6617254.924 2094874.483 2414543.348 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1636006.51 1498518.405 6363854.585 7636660.542 3867585.363 3062369.566 0 0 0 0 0 0 0 0 0 0 0 0 0 0 436262.3899 0 0 0 0 0 0 0 0 0 0 0 0 1106343.225 0 0 273668.2524 0 0 0 0 0 0 0 0 3522853.415 3325322.366 7922436.329 2873341.131 - - - - - 285.9679 67.1 4 285.9883_75.6 5923406.179 577111.9824 0 521977.8442 805129.2647 624953.991 0 0 0 334556.6555 0 293004.7979 374907.4811 0 0 453590.9804 0 0 0 0 0 978735.0087 255748.0465 0 1083785.865 1019390.521 0 0 574234.127 0 0 0 0 0 0 0 391781.6788 472319.5979 0 363399.4704 460888.9418 591221.3306 0 0 1044040.122 1230977.707 541349.0662 3016265.908 3258749.712 3518994.113 2451985.876 2348239.523 0 0 0 101663.9785 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247106.9524 269497.6853 0 0 0 0 550367.2093 0 0 0 408761.4966 583664.1229 0 0 0 0 719760.8025 557333.715 0 0 678636.2391 1761308.261 604921.2003 2312352.862 858804.7892 1876816.237 3763866.848 1687175.634 328854.9098 319561.2759 0 0 0 532620.444 0 589113.2074 485534.8743 2005621.608 0 0 0 1122210.799 0 0 509684.617 0 0 0 320438.4279 289475.7467 92498.35061 0 0 201290.6473 0 0 0 395518.0241 417733.7685 0 253964.145 0 0 599113.6535 159938.5449 683957.8742 579728.2035 158056.9756 1155364.837 1136040.953 3042998.911 759716.219 3190479.657 1600351.581 853426.2458 716583.6947 200161.8281 172028.9344 0 0 0 0 647934.7416 0 0 0 0 0 474036.5418 1088238.11 1141427.498 0 0 0 0 188947.9336 265509.8166 206174.3333 0 0 0 0 170997.8019 867500.5931 0 0 1206779.556 48780.95595 923327.5447 109276.3735 0 888551.7832 258493.4715 1055716.858 634728.729 2991648.744 4784880.711 2979233.019 1634197.24 C18945 Thicyofen M+ACN+H Unique NA 285.9883 75.6 4 285.9975_93.5 2033657.554 0 0 4511723.813 0 0 0 0 386960.6762 649890.964 456092.46 1477555.519 4637147.023 0 0 0 609985.6625 0 0 0 0 470125.459 555120.7241 0 437763.7354 344770.9989 0 0 0 0 466931.2016 0 949209.3711 0 400616.5395 329100.9521 1454638.823 751006.4732 471637.2055 0 0 0 0 0 385412.707 512029.2968 0 1701418.188 1565773.872 2856266.014 1992413.617 2192184.158 817932.305 715562.9258 0 646065.9334 593865.1609 0 0 1138195.925 0 0 767353.8529 0 0 0 0 507557.2725 0 0 409058.0583 0 1445478.757 873294.0801 368547.3391 406616.7889 328951.2614 309452.8178 467340.1214 0 0 0 0 866940.7338 0 5110788.562 0 0 0 441602.9398 525054.5206 426505.2348 539273.1905 468922.7553 1875535.338 1577190.104 2500752.162 1931150.305 1541471.751 1908428.592 942970.9011 849475.7359 0 0 2868216.807 0 0 0 0 0 3535057.857 0 0 0 0 0 0 0 0 0 251114.1979 969411.2248 0 0 3224874.833 0 0 161609.8887 0 4701396.246 0 0 1265814.155 0 0 0 0 0 0 431452.1504 0 142219.2326 1547256.704 1618669.815 1929755.511 2677138.357 2558518.96 2528677.188 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 846782.8585 0 0 0 0 0 0 1672005.795 0 0 0 1865819.303 0 0 0 924231.1702 1311480.471 171568.2522 895908.2491 2248897.996 2263241.54 2645214.669 3741308.4 C18813 Tri-allate;Triallate M+H-H2O Unique NA 285.9975 93.5 4 286.0081_89 0 0 0 0 2229430.902 2612891.035 0 0 246473.7739 302685.7878 0 260565.4493 0 0 0 0 0 0 0 0 0 443125.7183 1356865.606 0 1214950.935 1628583.135 0 0 0 0 0 0 0 0 0 0 0 0 399475.4309 0 0 0 0 0 1949369.965 1491793.814 560112.7697 922829.9209 1731117.747 0 1817522.164 0 1988835.361 1488721.516 0 475501.3215 518263.3808 488915.1611 732726.4883 0 0 872467.7471 235349.7033 1427615.397 0 516626.8013 0 660713.0907 301698.4683 0 627056.2522 0 984321.8088 982104.9166 508584.3495 1055962.636 635209.5649 627318.2869 776835.4584 520548.5451 355810.9246 845033.4216 543906.0516 747992.127 0 0 0 531233.1267 846755.8288 1847869.106 703306.4204 886742.4652 4204780.208 1611012.429 0 2378949.22 0 0 0 0 925572.6005 1169515.153 1096240.404 0 0 666662.5587 402491.577 971984.362 929530.4421 420756.9267 0 606604.2921 3588553.07 903739.8276 564971.8352 889657.9344 675943.94 0 1041686.833 1083258.479 528426.8272 600285.543 712895.7191 0 0 773797.1669 599841.212 823478.9385 0 4426985.665 1533519.56 0 867564.2863 0 0 1135530.35 968184.1697 1120748.106 1017015.861 1096145.099 1701337.667 1051953.204 0 0 0 0 280653.8403 533092.7086 459081.3848 538224.7986 1343636.162 246272.0228 352982.0395 0 787916.2586 1192824.442 0 0 484997.1327 683538.4346 1763344.241 2727333.472 781489.5044 0 0 0 853839.3528 1236698.829 807302.929 2951688.402 1704859.9 565673.9647 0 705496.4603 0 2368933.323 0 491355.0587 2131795.346 752898.4442 52384.07739 512979.9723 754580.9561 741213.9937 1828116.251 2246902.4 1390036.768 0 3046025.482 560913.5876 1220789.513 - - - - - 286.0081 89 4 286.0256_127.4 0 0 0 0 1057977.28 1544736.468 984846.9419 1188395.769 1039084.119 1181305.39 1471081.022 1586520.486 0 1580435.505 1451623.447 3482658.05 2975015.831 878554.1775 1825146.958 1510024.732 0 324288.9959 1309511.043 432115.6597 1615682.954 1767515.38 400771.1777 447148.2693 1260465.852 701904.7904 1334331.398 0 1209631.276 0 231613.7063 1441986.278 1276097.515 946140.1954 660470.7032 386666.6274 0 0 2521349.507 1629562.559 2363127.837 2532540.511 0 0 0 1089570.447 0 0 1021749.317 1227660.543 0 1435367.372 814540.2902 599004.5681 1370491.274 532866.7025 364429.9971 0 0 2768220.639 0 0 0 0 0 0 0 0 497380.972 331866.8916 0 3033175.431 0 0 1250130.115 0 0 0 0 0 0 0 0 0 0 2088562.254 0 1384022.798 1499695.705 0 0 0 0 0 0 0 368412.7667 443239.958 0 0 1483753.401 0 0 0 0 0 783841.5059 721570.7762 0 1514102.534 644082.361 0 1148711.457 0 1315807.089 0 222551.0247 441942.2244 0 0 2922068.152 2332207.82 0 1094608.887 1788267.269 4385491.821 2001424.82 1641458.29 1578348.584 0 1538154.263 1232657.894 1201560.798 1347175.837 1418389.024 238744.5898 1372049.448 1306503.046 0 0 0 0 0 0 0 0 0 0 0 0 0 2001763.163 0 0 1043283.397 1713149.379 0 2256220.698 1796078.226 0 0 768718.7119 942988.0373 290327.8017 0 314251.8044 2523969.601 0 0 2270663.331 2595075.688 2510719.378 0 1301769.22 1513290.106 1636509.825 1997510.108 813222.6371 0 0 1516157.794 1152535.162 753510.9183 0 0 0 0 - - - - - 286.0256 127.4 4 286.0633_111.6 0 0 0 0 8160817.982 9282374.16 1532232.009 2211748.305 3323733.227 5334424.173 5192396.092 2992265.684 4297902.629 3950396.231 2512844.473 5883435.162 4053953.984 0 2826599.599 2230569.625 2920100.876 9456468.969 1808047.323 2765770.032 11998065.75 12249907.97 0 4019723.668 6005994.734 4216675.29 4483727.476 3966970.577 4545925.543 4032486.945 6022133.275 5048330.705 6128024.819 5830710.896 3151505.177 3705019.378 4106932.527 9348325.99 10675030.37 5615616.37 15022623.54 16678233.99 1775553.711 1897009.699 2264344.575 2151991.125 3226038.416 3313350.585 3692033.699 2772099.713 2668796.576 2349102.137 2858365.954 2294224.985 2853940.6 3308713.793 2370287.418 2704599.756 4682417.025 4203061.719 4231907.408 3078209.38 2860422.484 4702103.296 4026961.41 4046066.099 3767506.357 5465976.496 4775247.063 4554662.324 4517787.106 7839063.765 4739034.318 3435653.459 4955052.403 4857535.913 3942830.028 4881755.561 7775735.232 10082439.63 6600387.578 5019113.546 5615001.462 6134011.911 6827487.991 14889112.61 6429873.741 8934802.661 18761594.11 18054389.91 4830737.027 4857908.106 2876861.926 0 595861.8966 621795.2972 2159866.425 2043061.135 4663324.119 1099990.534 6580019.253 3019921.004 3129691.759 5804751.917 5753857.859 6150987.204 4312398.665 2251377.526 9112419.639 5833307.154 2445866.603 5947009.949 3288023.986 4486082.314 6453412.607 3937858.825 2359484.189 1861525.902 6422596.205 4659335.299 7523811.198 11804463.89 4832529.006 8947578.886 9640891.506 8078296.099 12822372.89 6174431.253 10806167.95 5161443.101 11202163.85 6085975.509 6590187.351 7745577.804 10741681.91 12104984.15 11632183.29 12142287.3 1048647.958 1000905.853 199033.5878 409957.2674 257871.0728 310857.7209 1802480.206 1939729.941 8286873.399 1451139.339 2303399.989 1900360.978 7687837.447 7989087.893 4960139.497 8513104.306 3363739 5773986.867 10724152.39 11436170.15 8187044.665 7027967.857 4699571.986 7863578.103 5792572.127 1903455.018 1838252.189 11533638.73 10553188.42 8443319.389 2134427.252 6879850.283 10235489.59 11440791.55 10808983.2 4755950.383 11750805.6 7858706.467 8121900.438 7458204.406 6199042.449 5548813.27 9575472.63 8269953.476 7813451.088 680406.7669 619966.7774 486749.21 992555.8362 C06585;C07650;C19930 cis-23-Dihydro-23-dihydroxy-4-chlorobiphenyl;Gemcitabine;tert-Butylbicyclophosphorothionate;tert-Butylbicyclophosphorothioic acid;TBPS M+ACN+Na;M+Na;M+ACN+Na Multiple NA;InChIKey=SDUQYLNIPVEERB-QPPQHZFASA-N;NA 286.0633 111.6 4;4;4 286.0719_279.2 0 0 0 0 3902701.737 3514097.189 0 0 922334.7706 378944.7207 742883.6969 1094118.933 1251126.919 0 0 156869.3729 0 0 0 0 0 204511.7491 0 0 3061674.312 2905211.486 0 0 0 0 0 0 580001.0298 0 0 1211045.219 1198029.596 0 0 0 0 161396.0685 0 291634.6007 2733332.302 2765649.989 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393708.2603 930934.9481 0 0 0 0 0 1041943.338 0 0 1327010.256 1085346.981 0 0 0 0 0 0 0 0 932743.8205 0 244301.9288 0 0 0 0 5224860.152 472867.1282 0 718280.7559 0 0 0 0 0 0 0 0 0 0 0 860642.5102 0 0 0 1307088.245 1177761.446 0 0 678853.7501 0 1075903.037 0 0 0 0 0 688154.5486 521956.2459 0 0 0 0 0 0 0 0 974998.6279 0 0 0 1621194.35 0 0 0 0 1135485.378 1718610.7 2444066.275 546641.6292 0 0 1697376.323 0 0 0 547519.7599 597930.9236 0 0 823643.9754 1172293.401 0 0 0 1779330.572 1313860.147 1981560.647 272768.7053 0 0 2239002.565 1727520.476 1788223.424 0 0 0 0 C19014;C19768 Prothoate;5-Deoxy-5-chloroadenosine M+H;M+H Multiple NA;NA 286.0719 279.2 3;3 286.0818_27.8 0 0 0 0 0 0 1241908.666 0 4692258.097 0 3422450.537 4273587.361 0 2276248.929 0 0 3494978.493 8237988.805 0 0 1596230.959 3517634.437 0 3139813.194 0 0 0 0 829754.903 0 0 3692547.698 16079652.37 5837667.96 0 0 0 0 0 0 0 0 3139265.615 4259361.165 0 0 0 0 0 0 0 0 0 0 5300687.958 2043867.224 1102824.599 0 4942912.255 2761646.01 0 0 0 0 3230816.289 0 10644358.53 0 0 0 9436645.272 0 0 0 4314160.348 0 0 0 0 0 4012672.163 5089366.424 0 0 0 0 0 1562729.601 0 0 5238699.494 0 0 0 0 0 0 0 0 0 0 0 12040470.86 0 0 2467334.012 0 0 0 11335132.97 4805140.79 3645608.672 0 1842700.819 2551512.011 0 0 0 2970027.507 4095180.729 0 0 0 2905676.721 2239087.438 0 0 0 0 8452081.758 0 3235355.725 0 3603338.272 4664748.321 0 0 3011512.821 3682824.795 0 0 0 0 0 0 0 0 0 0 0 0 3675996.414 5043592.542 0 0 1722373.822 0 0 3017490.245 0 2529509.24 0 3116967.141 0 0 0 4106174.411 0 0 0 4203606.877 0 2506778.998 0 0 7790697.288 0 0 0 0 0 0 2294603.599 0 0 0 0 0 0 0 0 C06948 Diazepam M_[+2] Unique InChIKey=AAOVKJBEBIDNHE-UHFFFAOYSA-N 286.0818 27.8 2 286.0966_89.1 0 0 0 0 114010.337 129779.406 0 748582.6742 404517.7393 1331528.798 1036099.634 1470128.796 832133.2616 728502.1382 657924.5041 1355820.365 1313149.973 0 0 0 0 1055589.507 761071.6597 659418.0895 133598.6542 146348.2595 0 0 0 0 969779.8348 655177.1834 1184459.933 0 0 1015040.066 901971.1449 565740.4556 0 0 0 1288725.962 1402862.542 649017.9042 141506.0214 170927.3341 0 0 0 0 0 0 0 0 338617.2889 251205.6154 302636.3571 0 0 0 0 0 0 0 248820.4574 0 0 1212053.945 504083.7738 705249.7521 0 627580.9867 0 0 890176.6079 553313.8987 0 325837.4166 342473.3801 1392402.479 1366482.648 544426.6147 447852.6445 932866.3108 0 0 841484.4286 1410981.01 0 1397261.211 778101.9375 826431.7167 0 0 0 0 0 0 0 0 0 0 270470.9646 0 719288.2672 237041.5216 718975.54 366080.4287 510391.5985 0 959845.0807 0 1385010.651 837937.7454 634574.2026 0 855031.8039 0 808368.0933 1362152.59 0 0 310342.7379 280913.6436 556674.6551 740045.6741 0 937464.202 0 1169122.027 1844641.313 1055242.673 948631.3091 0 1169276.133 378827.1655 789650.1868 580982.3245 381494.3783 224325.2672 0 0 0 0 0 0 0 0 0 0 0 0 190589.9209 0 811598.7854 1203727.17 0 0 462643.2746 457488.5081 769797.3261 1143777.597 434002.7827 0 0 886446.1408 489775.6168 0 0 612991.5025 968844.6854 0 227853.8806 930146.6711 1572640.835 1729072.557 1345324.765 350528.1896 1103707.009 1126202.671 630116.3475 504425.0138 777755.2417 307577.8916 1077159.163 0 0 0 0 0 0 C14854;C18278;C18279;C18280 9-Hydroxybenzoapyrene-45-oxide;9-Hydroxybenzoapyrene-45-epoxide;910-Dihydroxybenzoapyrene;Benzoapyrene-910-diol;45-Dihydroxybenzoapyrene;Benzoapyrene-45-diol;1112-Dihydroxybenzoapyrene;Benzoapyrene-1112-diol M_[+2];M_[+2];M_[+2];M_[+2] Multiple NA;NA;NA;NA 286.0966 89.1 2;2;2;2 286.1025_49.2 0 0 0 0 0 1854180.443 1531634.186 498337.9524 15321512.61 2119921.64 2969444.353 10128856.87 6388037.49 0 763505.7393 5897912.868 4226249.314 0 1394382.339 645982.0888 5985487.012 2165457.573 3527017.575 3742024.688 0 2269191.018 11683212.43 3876694.451 0 0 6713472.738 2715266.079 10693968.17 8062461.333 1742261.522 11335384.76 4019573.103 5792193.759 2624855.655 3331051.53 3244757.993 1295012.482 1288905.384 808948.6902 2070330.898 4418039.606 0 0 0 4549680.481 0 0 0 0 9676753.23 2620412.743 4837244.717 4484644.266 4692453.068 6398350.717 3975812.623 1007755.801 3593419.821 2437726.279 6111068.074 2486429.2 4645490.78 2043349.28 15927921.45 15105406.13 0 3121690.193 0 0 4878864.875 7949217.221 7026324.645 2663880.205 2322140.292 5478791.605 8307358.68 4248351.187 4672098.826 3026727.61 5361828.84 2934547.736 4608480.067 6585430.573 1757950.552 5938301.546 3664264.172 3356770.117 1664740.129 754084.8673 0 0 2578903.324 2571808.642 0 0 1588049.29 955690.4163 5518422.191 8380325.17 9401715.868 1782753.011 3212754.884 3153022.986 1480027.732 19629223.18 3458246.215 1356139.111 6279687.046 2429672.574 5386855.98 6368440.156 1076633.272 2805349.593 3756616.264 2427803.259 866475.1813 921093.1299 4159098.505 3014577.905 11198184.12 5939135.781 2991563.997 8855182.877 10002301.59 7855715.978 3598233.774 6674885.528 8974635.614 2750891.973 5519011.799 2124474.386 3357977.371 2212717.565 1698988.969 1974395.193 951516.0031 1305959.647 0 0 1786704.004 2483657.286 0 0 743675.8369 1222477.317 2937087.134 2961227.089 5172954.374 4287531.66 4633304.705 3649987.652 0 12899992.31 3342254.563 6297965.326 2581854.735 2439057.015 2662079.183 0 0 11117920.11 1845399.668 1236022.962 1000994.832 1786992.444 1471859.5 2523483.716 7835537.265 2721441.559 4236384.368 2097440.748 6782690.118 3743147.679 5905908.555 5378714.353 7565950.126 4601714.173 2825324.276 19029910 6141956.553 737604.2058 1292306.147 0 0 0 0 C00299 Uridine M+ACN+H Unique InChIKey=DRTQHJPVMGBUCF-XVFCMESISA-N 286.1025 49.2 1 286.1196_60.3 1614806.934 0 0 0 4022327.914 4435057.133 36309.60925 1829577.785 791457.8092 599773.7088 816605.3695 5710342.937 2444454.776 2178139.835 2077704.249 732636.9768 635635.4107 0 1298701.191 1552238.597 7387074.297 1368603.719 5214231.941 2776295.784 3779707.411 3472953.93 0 2029652.622 626039.6364 2391459.949 1777311.507 0 1914196.405 0 899688.5702 1001270.552 2419486.918 2798295.376 1143799.766 742033.7669 833389.6256 3368752.353 1475624.473 878066.8686 3754212.771 4025678.642 0 0 0 0 4253292.081 2103047.468 1788440.423 1939811.835 0 0 695644.9312 0 5462366.621 2486691.655 1043199.423 2720169.267 0 265318.728 0 577041.5039 0 1508350.197 1334455.879 1537575.646 2055269.977 1701667.003 1628449.154 1681425.479 1472099.499 1543379.469 0 1916164.243 799374.8512 894528.3773 0 526648.2383 2882852.489 814979.7659 3462462.672 12805471.41 0 0 505367.7895 2866102.56 1817830.848 952408.637 3117267.844 3353270.798 2623441.696 2445238.15 0 0 2022057.603 1215523.901 1839846.148 1743041.286 1594994.255 0 0 1778888.638 1825880.735 1102322.033 1312249.815 959307.1034 2894562.893 1077430.248 2101622.656 1192669.266 1821017.85 2882042.224 1310435.506 2211532.849 1307144.427 2065065.072 1718098.259 1912680.085 1449543.862 3491849.999 0 3536745.659 1606204.094 3196188.81 0 2171355.137 0 1485993.154 0 1925497.628 3335026.657 1520316.218 1452209.913 1750497.53 1851079.374 2308884.09 2711398.554 2606554.723 1123826.214 946537.8228 0 0 0 0 1360243.42 1384813.858 1821703.596 0 1709465.945 2354529.74 1634416.489 1944483.576 0 6051221.183 1090420.777 1726471.165 2320413.517 1839968.087 3025138.668 1288492.689 0 1437261.186 1329400.475 1327339.305 1484207.797 2168415.839 3207723.36 1379907.071 3454873.397 1615685.967 2051351.339 2061453.484 2419167.962 1339229.636 1543832.117 2084852.848 2903748.788 1509171.791 1442911.652 1671415.233 2046684.363 2162602.836 2204393.79 0 0 0 0 C00120;C04543;C12117;C16603 Biotin;D-Biotin;Vitamin H;Coenzyme R;Buthionine sulfoximine;S-Butyl-DL-homocysteine-SR-sulfoximine;Saphenic acid;23-Dihydroxycarbamazepine M+ACN+H;M+ACN+Na;M+NH4;M+NH4 Multiple InChIKey=YBJHBAHKTGYVGT-ZKWXMUAHSA-N;NA;NA;InChIKey=YITIUNLDWDJVSI-UHFFFAOYSA-N 286.1196 60.3 4;4;4;4 286.1428_36.3 191646091.8 355690986.2 160140095.6 158852029.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149624583.3 150134562 346331844.1 338522059.6 216642667.4 205243542.4 6766936.191 6531926.483 10817485.35 5745149.467 5589775.373 3311125.745 0 0 4324323.011 4354545.741 5709198.597 6679623.109 0 0 0 5032973.318 8204215.503 0 4019357.471 0 5851722.405 5807426.123 0 4068420.905 0 4473808.863 5682893.703 0 0 0 0 4729064.865 0 0 0 0 0 5995616.857 0 0 6015699.061 5992639.12 215472769.1 213339547.1 343686712 321370543 215220479.9 211220998.2 2305441.01 2353344.455 0 0 0 1536450.314 3205108.375 0 0 8690777.885 0 0 0 1090031.167 1512342.051 0 0 0 0 0 2123334.53 1768824.124 0 0 0 1995549.227 0 0 0 0 31215439 0 2373278.309 15605435.27 16964390.07 0 0 0 0 0 1722154.066 1459356.095 198393640.4 203767388 349140566.1 332519853.4 176811303.8 184188727.7 2556813.81 2443102.236 1414943.96 147966.6913 0 2253651.505 0 0 0 0 0 2748637.278 0 0 2696426.119 0 0 0 0 2059852.031 2217861.434 0 1418228.942 0 0 0 2656577.876 2706504.184 0 146867.7102 0 928744.7202 1562087.821 0 0 5557976.728 0 2235782.054 2474837.623 184244339.7 185656097.4 333635510.8 276111201.4 C01516;C03882;C06161;C06348;C06349;C07042;C08534;C09422;C10844;C12167;C16576 Morphine;Piperine;N-(EE)-Piperoylpiperidine;1-Piperoyl-piperidine;(S)-Coclaurine;Coclaurine;(S)-1234-Tetrahydro-1-(4-hydroxyphenyl)methyl-6-methoxy-7-isoquinolinol;1-(p-Hydroxybenzyl)-6-methoxy-7-hydroxy-1234-tetrahydroisoquinoline;(RS)-Coclaurine;dl-Coclaurine;6-Methoxy-7-hydroxy-1-(4-hydroxyphenyl)methyl-1234-tetrahydroisoquinoline;Machiline;(R)-Coclaurine;6-Methoxy-7-hydroxy-(1R)-(4-hydroxyphenyl)methyl-1234-tetrahydroisoquinoline;(R)-1234-Tetrahydro-1-(4-hydroxyphenyl)methyl-6-methoxy-7-isoquinolinol;Hydromorphone;Narwedine;(-)-Narwedine;Galanthaminone;Erysonine;Apohyoscine;Cherylline;Norcodeine;N-Desmethylcodeine M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=BQJCRHHNABKAKU-KBQPJGBKSA-N;InChIKey=MXXWOMGUGJBKIW-YPCIICBESA-N;NA;NA;NA;InChIKey=WVLOADHCBXTIJK-YNHQPCIGSA-N;NA;NA;NA;NA;InChIKey=HKOIXWVRNLGFOR-KOFBORESSA-N 286.1428 36.3 3;3;3;3;3;3;3;3;3;3;3 286.1648_15.1 0 0 0 0 0 0 0 494614.4207 0 0 182934.3749 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14246141.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3439571.662 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8624897.808 0 0 0 4122860.497 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41882.23847 0 0 0 0 0 0 0 0 0 0 10363484.5 0 0 0 0 0 5145319.958 0 0 0 0 637319.5497 0 0 676756.0545 0 0 0 0 0 0 0 0 690115.5417 593870.5797 660388.0432 1572033.999 0 0 746272.6155 0 0 0 0 0 0 674907.9544 0 0 0 710789.6592 688338.1417 0 0 581155.4059 0 0 587540.5658 0 0 0 0 0 0 C00977;C11963;C13729;C19518 L-Tryptophanamide;Avermectin B1b aglycone;Pinacidil;Ripazepam M+2ACN+H;M+2H;M+Na;M+NH4 Multiple InChIKey=JLSKPBDKNIXMBS-UHFFFAOYSA-N;NA;NA;NA 286.1648 15.1 4;4;4;4 286.2014_13.8 75364612.24 124286930.8 83779458.59 70109659.23 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19476307.55 0 0 0 0 0 0 0 0 0 0 0 93954240.33 113754299.1 124373847.5 132486678.6 82573721.45 97310141.91 629681.4621 991534.8176 634157.3078 619533.5281 3876805.951 3450040.382 21102271.46 607061.0752 631507.9367 634774.4334 591113.9206 1755774.66 735191.7779 704275.5828 692186.9611 676630.3781 656624.7239 659222.7927 659942.1485 630530.197 665253.9972 694752.8255 1425604.787 633527.4502 645921.639 679205.9787 622413.9469 668777.0054 642547.2951 687092.3047 656847.9077 673293.4811 1368773.811 581035.0763 642954.7178 1990099.46 662229.0332 627368.1773 637045.216 628330.9381 647556.198 675552.6551 87784743.87 109455563.9 134786958.1 106507544 99649273.37 117161655.3 1097387.012 1089957.008 1083944.496 1077806.44 1061996.338 1073092.83 1070047.624 1048930.104 1069141.174 1052958.268 1052902.973 1041819.696 1065905.567 1073863.13 1077320.612 1086678.626 1096590.282 1073479.197 1064604.229 1100773.897 1078151.075 1087981.702 1059385.664 1090643.497 1059456.609 1040801.092 1081491.708 1041795.353 1092089.504 1054572.246 1093735.129 1056258.56 1105193.297 1070469.289 1072003.282 1057381.841 1096309.287 2877832.539 1074554.487 1044495.402 1083913.197 1085893.72 99238041.01 99754993.99 129932604.9 126308021.6 80931390.35 68594093.69 184135.9605 190163.2653 175339.5976 192599.5503 153385.9249 188993.2627 1463023.238 167475.1862 178348.5762 187826.9992 156758.2119 120575.3761 169848.2193 166895.9492 190857.7888 88774.05191 169723.8968 179533.8465 141622.3358 159381.7596 185225.8856 138015.4251 151675.0103 150232.0591 134136.5004 162540.2992 152156.0979 145755.8255 157682.3737 144081.3665 196380.014 155433.3515 167741.5915 142788.5993 145232.6739 79166.94425 494859.354 210775.8752 812651.3704 125248421.2 78864731.77 134608526.8 60729029.5 C09984 N-(p-Hydroxyphenethyl)actinidine M+NH4 Unique InChIKey=CKHCFVWFFIHGMT-UHFFFAOYNA-O 286.2014 13.8 4 286.2821_22.1 0 0 0 0 466080.0625 543635.8472 1342156.168 1197347.402 711101.4747 950190.5606 829192.1845 767071.4914 514730.2356 972292.1831 1015309.272 1199969.147 1143296.202 1126454.287 882345.4659 1140520.009 1041587.925 723817.1329 1025847.414 1210108.429 604632.9352 657212.0582 858819.838 1388083.047 1091708.052 10081461.77 1753531.186 784647.8038 964821.3671 1383015.433 1179847.541 336125.2791 885137.2966 729369.3255 427095.7898 1229849.515 1021168.815 739997.2404 1797926.139 1613271.283 667540.345 543209.1861 0 0 0 0 0 0 0 148122.8739 0 1650607.813 1578065.574 3211148.999 408505.6433 0 3016963.266 371694.4542 0 0 1733857.197 3429338.733 2163964.811 0 3712178.642 1445006.043 2596843.251 2203660.332 253232.3719 0 2988710.007 892918.9292 2960130.576 2547989.495 1032674.011 669457.1658 1190403.001 996185.3067 2598501.158 1040184.994 1718335.32 1243103.626 2445582.803 2426835.26 1245777.339 854812.8844 1742888.406 0 0 0 0 0 0 0 0 0 149560.1498 0 704353.713 1357972.628 1204656.734 1421376.563 4178689.436 963020.0052 1148433.34 5138417.146 768472.5645 1373334.667 2964280.81 1431624.566 1437961.748 2702079.056 1234715.722 1781241.421 3712847.843 2243269.632 0 0 2174201.356 0 2510824.957 0 967850.5843 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4214164.201 1576453.075 737439.6603 0 0 2205474.323 1368503.838 511977.141 0 1073400.949 0 1593499.076 1474553.286 1336229.147 0 2119247.112 1554330.585 761140.5049 2498370.532 3950908.355 4630868.478 1318675.071 1729956.41 2412536.556 1097836.838 1285432.371 1436552.514 581441.7736 581221.9562 0 0 1096616.532 1178349.955 23053080.28 22594614.55 23673954.17 20794785.18 22541392.99 22192209.66 759531.6808 802935.4037 1881875.144 0 2982869.261 0 2140482.791 0 497315.0382 244753.4113 900889.8502 598070.7547 0 3539507.92 0 0 0 2856036.309 0 836218.707 704303.6214 1085349.615 0 921778.2164 2774297.92 132256.8233 773061.8573 14404343.65 0 1501365.904 0 0 3607319.001 0 799670.6529 1120085.478 1249880.476 709775.3868 639985.1851 21628210.89 21780400.66 21848810.42 12568902.92 - - - - - 286.9321 58.4 4 286.9365_130.2 1436184.689 1255407.448 538773.9328 0 3447678.732 2297034.999 1466974.892 2201049.805 1314475.102 2529600.92 1603134.603 900177.2071 1466573.642 2431061.386 712421.482 2957256.092 2751141.588 1528778.642 2564267.817 1170115.701 692853.4349 1903042.188 0 1457470.177 2426533.4 2622098.99 1075191.649 1618132.562 1621707.612 1867890.095 2952811.924 794260.6339 2523947.997 598568.6107 1592680.546 0 1570786.894 2212325.872 2330447.059 1644601.95 2232516.973 2875085.902 3470114.315 1904701.482 2603576.81 625103.4617 0 0 0 0 0 0 1394162.967 0 1617035.708 0 2033296.7 2288877.356 2374855.624 0 0 1762800.495 2304141.016 2444914.195 0 2082224.953 0 1359206.393 2293946.824 3111782.821 0 3777328.321 0 0 0 2465583.881 0 0 2046036.426 1859878.899 2263759.83 1299490.199 0 1998279.596 2276049.974 2684362.168 0 0 0 0 0 0 0 956023.1922 0 0 0 0 0 0 0 0 2427318.56 1396072.07 0 1330298.877 1497382.494 1719350.76 2058714.402 0 959771.7029 0 1768139.169 3179015.375 0 2755777.478 978381.9401 2360605.609 625964.4434 0 0 0 0 0 0 2227477.9 0 2385723.335 5104498.471 2657791.932 1935820.012 943359.7685 2232565.034 515609.2675 2354886.996 0 0 0 1872745.682 2236970.466 0 1698443.663 0 0 0 0 0 0 0 0 2513113.019 0 0 1022803.313 2010233.067 0 1454340.863 2446758.124 0 0 2198802.545 3546917.7 0 0 0 0 0 0 0 2648465.878 0 0 0 0 0 1432930.899 0 0 462501.5508 0 1483189.205 0 0 0 1436771.009 0 0 0 0 0 0 - - - - - 286.9365 130.2 4 286.9367_70 6151436.251 0 19085581.6 0 6078982.663 549967.6971 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 101149.3335 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 574263.0065 0 215254.6978 328111.7738 490349.8003 0 0 380052.459 529054.7075 454699.5277 0 100189.2709 0 89910.02149 0 269040.694 0 0 0 0 0 325728.0952 101451.7754 0 0 0 0 0 0 511152.3493 0 207566.2661 0 0 0 465423.4098 0 0 520236.8454 967168.3117 0 0 0 0 0 0 0 0 440602.072 0 0 0 0 0 0 0 0 0 0 0 0 4624969.671 0 3835853.179 0 0 0 0 0 0 0 3624913.781 0 4232842.863 937807.4736 0 0 1788155.752 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144246.6425 0 0 0 0 0 100889.7604 487554.07 0 0 0 0 0 0 0 786047.9075 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184757.4111 0 0 0 0 0 0 - - - - - 286.9367 70 4 286.9419_164.3 4512119.997 0 0 0 5777951.486 6130836.203 0 8230404.872 7746136.079 7341577.449 6120659.088 12264758.95 9244754.552 6726786.484 10406884.77 6533419.613 9392293.685 11089411.27 10077165.48 10452340.75 8113538.996 7848904.137 10182137.34 12063124.23 8490038.407 8359170.26 9543324.119 9753640.728 10162083.84 10834790.9 11108001.95 10264933.36 9952392.1 9879946.252 11314431.82 10333520.65 10752978.83 10747524.99 11432470.34 10962054.16 10331001.74 9917093.792 10118747.68 10629515.78 10031123.81 9755041.815 24980974.99 22264633.52 26689518.58 22107694.87 11454360.39 15008180.81 13437152.09 14519833.44 11115477.03 13536669.87 12081522.11 10577704.91 10871032.65 13201354.34 11144209.19 12013380.15 8172080.827 11788245.16 16303584.56 15642961.09 10967938.7 11207280.24 10766641.36 10931994.08 13328699.13 10832300.44 12468456.17 13663301.16 10717469.09 9375505.692 10202286.54 11402180.18 11421036.46 8715405.322 9022589.316 11350738.23 10065795.53 9651480.4 8903532.627 9585564.521 8907260.887 10708354.81 11346875.38 9356158.074 8615995.036 8400733.762 8473082.218 6764729.309 15858878.26 16064536.96 18023733.46 19803528.92 19574413.91 19270960.83 11996861.01 13174415.98 8077818.487 10965350.49 11173528.92 11100605.29 9675405.859 10015089.99 10114124.04 8011344.916 9117935.363 10896043.78 7076145.451 9055808.85 10862787.99 13144487.54 11250274.83 9677432.117 9411285.218 9485999.546 12380889.75 12674175.29 11845798.7 11950848.63 19161751.43 6535410.152 10116828.91 6559508.523 9422498.034 14432365.06 6980628.842 11379638.8 9319343.962 7785822.314 8614098.718 7695014.456 11392848.03 10122016.96 8096266.57 8003707.098 7297859.27 6750530.548 14762777.71 18732563.39 18856776.62 20479318.87 18857641.61 8931247.126 13468238.5 13739488.48 9222001.566 12973265.36 10168111.54 8992769.436 9818185.752 10205116.62 9689363.976 8738079.13 10300372.54 6965938.935 8574245.182 8286774.201 6101162.691 7063859.118 5656958.943 8571471.316 10916021.01 11660255.84 13919999.81 7913499.802 9677897.771 9189553.924 13069221.53 8368200.083 7919019.693 12352714.08 7958465.964 11406560.76 9480901.481 11003353.91 9212415.147 10875216.88 10444433.13 8433682.668 8393583.019 7885848.189 10133336.19 20656881.89 20458461.84 19835592.72 6438993.56 C15236;C15238 8-Hydroxy-234-trichlorodibenzofuran;8-Hydroxy-346-trichlorodibenzofuran;467-Trichloro-2-dibenzofuranol M+H;M+H Multiple NA;NA 286.9419 164.3 3;3 286.9419_289.4 837613.4758 0 0 0 586032.3937 622547.1183 322190.0526 0 637526.4976 646054.9847 854476.7533 1163325.69 703227.3172 977741.544 750521.6546 729602.9544 919518.4739 859180.1309 1055494.006 871314.0278 1256376.467 784757.1277 1105921.452 1044899.599 1021073.858 1017514.086 715701.9078 925575.0741 1179414.711 806134.8623 1110693.817 945263.1378 1131339.75 1351597.707 1485353.688 996391.0755 922577.2879 1416180.924 1103501.571 931824.3097 1261026.246 1376366.989 615328.3385 892406.259 749906.071 1109526.331 0 0 924262.1828 0 528578.0097 754359.6885 1042346.677 1221544.949 1006703.399 1071680.099 952537.0105 745417.8311 952340.3312 1118007.268 1475814.278 1052126.247 968570.2777 738188.5443 1651673.283 1599392.85 1239116.646 1086668.523 1352627.806 1052273.567 1265084.359 876285.1217 1672277.771 1244296.288 761931.0864 545487.6456 884151.7905 705487.1463 435162.1365 910931.9073 1285312.864 653662.5256 460217.7208 692103.8872 896132.104 743068.5081 649296.799 1058564.032 831576.2125 851891.5988 1159517.683 1023911.706 637587.7065 908631.4393 708721.6521 902766.8199 944892.4559 1367818.33 861710.618 846180.8719 316151.9373 670275.5626 930391.0797 1099686.13 618055.821 841591.6166 883376.2043 1355308.237 1009742.359 948358.1914 916150.2689 1118306.985 779151.7726 1005521.371 709965.287 372115.1564 312825.5087 1170222.013 827661.0159 1081623.86 855272.8124 1304704.131 1064330.072 1199633.234 1241529.47 917293.5462 975599.6594 1000144.051 1031820.185 1066336.991 1030137.561 1161633.348 841938.9283 951461.6671 841838.2732 354353.8209 639700.1083 1316518.913 1160534.386 818158.8973 1367330.857 1147395.629 884531.5053 995523.8777 970703.2857 734220.3611 494846.8178 539297.8394 232472.6478 724644.3937 1082526.454 838116.8828 871429.2406 987819.4991 1019016.447 1025516.524 1013012.815 646472.1775 744149.609 1168832.669 1139057.39 1216902.679 920342.5654 743328.7303 591918.829 890844.7112 1179976.675 699284.4086 249364.2283 1320020.345 1014079.067 1559602.937 903070.2824 1426255.57 1185463.919 999218.8497 1272204.612 969867.7209 858201.5208 991490.1263 1167537.782 1339998.857 1098196.866 746946.2943 1083554.244 1370903.779 1617305.539 696198.9023 529044.8698 773348.6705 951010.3052 C15236;C15238 8-Hydroxy-234-trichlorodibenzofuran;8-Hydroxy-346-trichlorodibenzofuran;467-Trichloro-2-dibenzofuranol M+H;M+H Multiple NA;NA 286.9419 289.4 3;3 286.9516_17.2 0 2313442.131 219460.2432 146342.4148 0 0 126599.1736 115176.3286 243864.6608 0 113851.16 148188.057 0 102749.2182 157178.7329 154926.7673 217733.4968 182494.4284 165216.0622 176142.5462 185345.875 194229.3268 202020.2711 217829.6908 303352.5691 203336.4616 151947.8315 162668.4604 204833.4967 122088.4446 182037.3145 133501.6702 165261.8506 149938.5313 198097.3516 140762.7781 252367.4408 178224.1844 182553.9404 175250.6355 159721.0762 176658.4026 230404.4269 203960.8248 254325.6941 217494.6792 309178.5908 468076.9692 3167862.884 1423426.008 510543.4045 445851.9364 327498.1419 278062.0934 256644.661 263094.2549 315995.7766 258325.9889 258663.6605 229715.294 249550.0417 245291.249 224556.1901 3087597.988 0 0 0 0 186158.6204 0 167524.6171 149032.6469 175829.7573 171623.4717 0 151356.5834 157378.4306 0 162090.4547 157393.5896 138215.7307 0 138124.4474 154875.4425 0 251009.6971 176344.5033 0 201486.6493 166511.2727 166695.0478 177739.1288 198841.7379 179093.2206 225477.8117 241131.5388 1660545.745 559950.5824 763731.3177 391570.9451 327501.4158 171182.9655 112022.2536 159389.7453 122171.1624 201920.1007 0 0 111209.3093 251115.1262 175294.2466 199569.0268 196759.3946 159529.758 275993.8366 158693.7015 212871.2352 206355.9567 151207.3781 298776.7115 192081.6986 190396.8571 133632.1037 131250.5485 506897.1696 360054.6963 329398.621 200686.1135 271947.2025 285754.8634 441847.5516 373458.3971 265376.6559 250373.193 101288.5073 215303.7041 263778.9036 217685.9292 244264.8891 161878.4872 254179.9968 192862.152 375748.8436 517039.7141 2746934.4 1566111.562 1097986.152 1121352.914 566996.1635 265378.9053 0 44996.14432 152077.9235 22506.51574 0 33337.05749 81409.93318 0 0 185419.1911 223587.2451 0 77754.36163 0 0 0 191441.4863 340233.094 303323.201 293312.8933 299656.7612 333423.1695 419136.669 225571.6617 376106.0271 0 315470.081 409998.3794 560930.3952 218985.4955 309764.8832 186154.397 225331.2814 150113.9648 238061.2116 193806.9313 218383.266 549362.7296 825306.5981 901711.7517 1006485.624 C19071 Disul M+H Unique NA 286.9516 17.2 3 286.9583_141.2 600337.1392 0 0 146306.3608 1364112.895 1540872.816 449726.4401 707760.1055 710970.1131 1295841.003 890561.3031 1186107.315 1595209.476 2550385.484 1076456.392 1044577.185 394043.074 1140458.403 1260852.711 1438501.912 993757.6235 1192148.098 1300681.831 1289060.161 1019443.243 1655246.969 1469710.854 1278800.02 526724.128 2501576.718 1708676.19 1084375.794 1132846.34 961070.2941 1162037.323 574486.239 1239663.77 1544625.113 465914.0885 1082313.117 617937.7049 1174247.359 1214740.938 597130.5905 738838.1077 549207.0279 729269.8491 472233.3045 465553.1387 727107.2172 769844.7872 1306832.205 1262697.849 1258326.829 990200.2959 1808444.205 1130894.395 949443.5275 1395477.841 1481287.88 1126287.255 877106.1448 1089668.421 390381.5665 1083668.395 908743.2977 883069.562 710360.5192 1749968.535 815676.1682 686535.445 1113876.052 301951.9042 365334.9547 986428.8878 1574385.986 1889723.356 774827.9848 764007.6614 1970560.596 2003923.151 871801.4785 1963895.536 1972705.164 363987.1258 1358178.593 1099654.312 627676.3512 503025.7914 1500340.747 672203.2279 505764.7738 998929.34 297637.2055 1434415.842 674528.0269 813741.2907 885848.0663 452562.2835 338595.5394 346658.6698 619497.3558 1389947.006 562715.1362 1868257.213 1094666.11 1301847.002 1420240.803 651801.6557 1462373.81 783902.0972 1198072.436 766880.6144 638427.8281 842724.4557 1170674.484 1296375.86 834264.1302 577591.9013 1219428.66 417501.8033 739152.2347 563971.1042 885802.0788 1417430.46 952319.6682 959757.3694 1382966.113 3285041.534 2172278.787 1566196.067 1670477.175 1274135.995 1283579.77 379240.9382 860639.798 692528.1286 1145778.59 849292.1428 1815498.724 665350.5762 1488641.493 969583.0109 811599.8187 944183.2986 1418391.328 1046698.048 444170.3001 820282.8023 571945.4155 691136.1624 1193644.164 520404.0066 595684.5238 1698443.299 581423.9046 916868.8819 1711546.416 1964201.88 1539543.881 1223549.873 1361062.409 1207793.524 621881.0481 672542.4965 744265.5459 919309.3056 759227.3013 1223212.858 832951.8056 549901.4954 1582113.738 798791.9424 1183492.05 561631.4696 2088977.443 867491.1644 1002492.475 920111.9914 750895.3906 774426.1404 1548359.668 1510818.734 1214519.658 1015094.722 2372192.417 984891.2423 667394.222 560277.3419 465617.4654 769844.6819 - - - - - 286.9583 141.2 4 286.9904_237.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 533097.4226 0 0 0 0 0 490881.4035 0 0 746487.2229 0 0 549760.8878 333718.1103 763503.1881 0 0 454913.4918 405767.7425 0 0 0 0 0 0 0 0 0 0 0 0 320426.2656 364562.7689 0 186296.8819 0 0 0 0 0 478385.2192 400121.1813 559549.6113 0 0 0 0 1910195.495 0 368753.2142 311852.1336 533993.2396 1311095.679 514924.9321 0 742674.2474 1918140.665 0 679853.1979 0 643989.7065 581813.2076 989122.7072 336354.9557 1668844.305 313198.6383 318331.7853 0 0 0 0 0 0 0 0 496853.3011 225038.096 1011122.613 41248.10675 232600.6985 314576.5946 349360.3192 2586276.108 611817.0555 35582.28023 1348337.116 382266.3246 632130.7624 259793.1448 216827.0215 726392.4165 365027.4603 824171.3914 0 0 293643.2731 633866.9177 1407291.621 425049.5037 381090.2545 473572.0137 1994452.596 398867.425 1212263.811 697752.5691 1214347.887 281910.5221 1013178.558 474799.8091 524204.9162 274589.4858 0 466410.8722 382720.7813 181596.0998 0 0 0 0 0 0 0 0 552045.8764 134747.3361 657606.3648 346230.014 765142.7199 893302.5266 411424.6209 297661.663 275852.6914 790200.5059 1072694.232 1220316.451 658178.3919 239142.5379 148440.0171 775804.4064 244048.7322 13231.91186 14138.66229 852671.3643 844343.7484 382767.8101 171779.7233 821929.0275 802760.1235 3151197.038 662632.46 504473.9517 1098790.91 1138885.765 703978.7811 1219444.421 0 0 1006247.661 255629.409 268639.4043 0 0 0 0 - - - - - 286.9904 237.4 4 286.9927_48 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1284764.082 0 0 554077.6442 0 0 0 0 0 0 0 0 0 0 0 0 0 238897.1218 0 0 2788158.65 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359602.2144 264511.7066 930166.1519 1185207.632 0 0 0 0 0 1714884.332 0 0 850647.8911 0 1217724.276 1081854.784 0 0 1183407.218 0 0 0 0 0 0 0 0 0 361467.4479 364528.3814 0 795901.7434 0 784682.9238 0 0 0 0 0 0 1268631.051 78943.08925 1085402.457 0 1136302.601 0 0 0 547964.1138 311550.454 0 0 0 0 0 0 0 0 835400.5162 256793.157 0 0 0 905122.6386 0 1473009.321 1061414.816 1187387.99 583540.392 483888.6187 369458.276 0 3940731.975 0 0 0 493080.7929 416443.1842 760123.2845 470504.3666 0 0 0 399324.9111 0 0 0 0 758924.2803 501280.1823 519767.6971 0 0 0 0 456935.3843 484148.1433 0 0 0 402387.1208 745992.6561 0 0 0 0 0 0 0 0 898006.4641 1085096.075 872523.6115 630341.7568 0 2704020.991 0 0 0 - - - - - 286.9927 48 4 286.9983_56.7 2093041.123 2276428.563 2321112.786 3255892.544 5151738.593 4865421.177 2495335.43 2339111.459 2172394.734 2578222.794 4317481.76 1261238.276 6118110.409 2688064.608 2491176.868 2861871.913 3388463.162 3737129.513 2675395.323 2604400.82 3358731.235 7164895.118 4940954.238 2927140.375 4953313.988 4731055.262 2687583.761 2972411.811 2918240.652 3867844.728 3456298.392 2857581.884 2929578.377 2988202.55 4138050.164 3081688.134 3575012.915 4295958.676 2444778.052 3251812.098 4624308.564 3922518.345 3699454.38 2871384.851 5046343.039 4660876.578 2032508.42 2053825.748 2726016.183 3072073.12 7704396.806 7558917.174 4829264.202 4419242.147 3266750.547 3012102.769 2823956.256 2048610.283 2226580.798 3953493.684 2683871.613 2543385.649 3711553.742 2093623.298 2169467.681 2153262.995 2135595.346 2722329.392 2104030.36 3272010.447 2710543.838 3142875.848 3729934.303 3612368.986 2439248.311 3031031.572 2580815.639 2791257.317 2357523.806 2252317.922 2330682.31 3307148.865 2763900.776 2740945.618 2479249.91 2477569.029 2101049.213 2626330.223 2902986.226 3616704.632 3330063.266 3250187.269 5184510.069 5608500.784 7588064.375 7204642.563 4218465.366 2002847.294 4984463.319 4849508.669 3763511.177 3903691.143 3609375.75 1494967.993 2158256.171 2058487.673 2282014.078 3890854.217 4599832.924 2892284.019 2226631.677 1647745.243 3363367.969 2203872.089 2860174.632 2853845.956 1215409.816 4723906.98 1868662.784 2505699.822 3770073.172 3594246.741 3441508.693 2269977.642 2456929.367 3489039.211 3382676.471 2850236.795 3677979.514 2905106.402 3855594.086 2696402.342 3001763.359 3033409.904 4685846.398 2983553.792 3450147.789 4286943.127 4047594.083 6392702.303 6050345.495 6729312.782 4419842.174 4530925.023 2027677.028 1811576.631 1466772.227 1320450.517 2874442.369 2895503.475 3789554.727 2195038 2239343.792 1525433.635 3666800.493 3186580.888 3132070.181 2764929.176 2421114.028 1977666.388 7857409.436 3685644.316 5005107.785 4695272.944 3557491.892 4265093.876 2777592.042 2732582.758 2686891.816 4363567.173 4253347.639 3316759.769 2941001.691 3495637.236 5433839.519 4598030.997 5129874.236 3102130.448 5137001.252 3894692.69 5025666.668 3557246.002 2882100.09 3582918.734 4080934.993 4556451.832 4711872.9 1416557.477 1531790.227 1807989.864 3393792.207 C00036;C00918;C03548;C03981 Oxaloacetate;Oxalacetic acid;Oxaloacetic acid;2-Oxobutanedioic acid;2-Oxosuccinic acid;keto-Oxaloacetate;Chloramphenicol;trans-23-Epoxysuccinate;2-Hydroxyethylenedicarboxylate;enol-Oxaloacetate;enol-Oxaloacetic acid;2-Hydroxybut-2-enedioic acid 2M+Na;M+H-2H2O;2M+Na;2M+Na Multiple InChIKey=KHPXUQMNIQBQEV-UHFFFAOYSA-N;InChIKey=WIIZWVCIJKGZOK-RKDXNWHRSA-N;NA;NA 286.9983 56.7 4;4;4;4 287.0002_205.1 4918809.452 0 0 0 0 0 0 0 0 4702700.56 2346267.012 0 0 0 3484482.856 6435981.741 0 0 4199933.654 0 4746384.08 9027861.816 3972342.475 0 7579734.432 8762073.931 3362798.02 5488436.906 6311929.098 5106197.217 5020608.841 6000786.705 5332460.017 5976427.768 9037800.369 6918114.537 5489519.477 4200837.126 4381530.788 8872928.342 6706912.382 8922373.491 13652378.27 11773679.44 14683004.1 14619815.44 0 0 0 0 0 0 3117990.511 3018679.507 4089215.326 3083643.413 3303880.428 2678997.397 3965216.923 4134001.78 2560392.264 2645529.027 7394305.175 7649624.722 3224258.406 2972458.944 3266065.797 6532598.403 4123260.613 3218391.599 5000729.368 5947016.375 5894582.683 6108472.749 6883063.607 11212488.24 6939200.022 5309577.859 7246018.822 7493796.233 3724950.059 3227889.337 10725757.46 10045649.48 8802850.074 5272292.763 7859176.854 8228963.18 10603714.09 15510128.73 6786972.598 12353853.05 19493227.38 22209853.2 7019160.326 6742488.243 0 0 0 0 3804861.14 3882443.84 5261265.862 2213597.007 4939441.604 5736399.328 4032366.845 4261406.984 9197029.653 7587978.977 0 5465420.188 10823351.14 10732338.48 7311763.396 7704411.39 6385031.098 11195768.69 8929982.396 9817295.822 4568640.331 4543979.119 9633302.176 6233404.187 5994744.309 10813962.3 8881220.283 10210289.74 11956960.2 9366756.018 16604960.96 0 9217407.108 6078013.164 10653113.81 9678054.987 9334608.439 9670150.726 14419464.66 13971338.97 17060231.34 15273725.12 0 794904.8688 167951.3689 0 0 0 0 0 8462198.943 0 0 0 8951895.827 11141953.73 9881709.916 8744522.005 6674692.639 8818518.918 0 12821131.47 8220689.603 6954711.672 5972193.145 10539932.82 9576959.463 0 3684576.535 10874011.25 11975570.88 13292134.56 6703574.731 12174534.66 13876568.99 9582131.57 12298624.51 9401050.835 0 12240342.9 12277811.92 10122942.52 8732223.265 12675787.11 13120921.52 12594809.41 12236796.17 0 0 0 3381797.911 C00036;C00918;C03548;C03981 Oxaloacetate;Oxalacetic acid;Oxaloacetic acid;2-Oxobutanedioic acid;2-Oxosuccinic acid;keto-Oxaloacetate;Chloramphenicol;trans-23-Epoxysuccinate;2-Hydroxyethylenedicarboxylate;enol-Oxaloacetate;enol-Oxaloacetic acid;2-Hydroxybut-2-enedioic acid 2M+Na;M+H-2H2O;2M+Na;2M+Na Multiple InChIKey=KHPXUQMNIQBQEV-UHFFFAOYSA-N;InChIKey=WIIZWVCIJKGZOK-RKDXNWHRSA-N;NA;NA 287.0002 205.1 4;4;4;4 287.0123_66.1 9478434.625 16783055.43 22937022.65 21353173.61 16182422.88 15210884.8 4864470.906 7421427.057 9710070.336 10386131.45 12965912.15 11269055.99 5576984.032 9342165.938 5413264.933 9210678.253 7818380.826 5791879.471 7649702.948 7100601.778 10164662.92 11478824.24 7499227.909 7674941.418 14711374.29 12879387.16 5092563.292 9447909.671 8918298.734 6946979.577 9261837.673 8099427.331 7197950.648 5682991.178 7599197.896 7481211.437 5809139.021 8384880.8 7522943.425 8603628.266 7315261.915 9411432.152 9913108.798 10415415.87 13185166.14 13203359.35 20423067.14 20508182.91 15390879.29 22247313.06 23401927.88 19355882.31 7093605.63 7374894.396 9397411.746 8958339.007 10035021.32 8815246.914 9477743.816 10712875.09 8420869.889 11254300.88 13600881.59 13941868.42 9748461.891 7395638.082 7286091.524 11522470.41 9912161.219 8596338.179 6711757.552 6673732.427 6481245.671 5879524.196 7543495.623 11716716.36 5813162.883 5225017.06 6903565.937 6844860.602 6539647.875 8913488.705 8711939.567 8082303.35 5943446.218 6705556.771 7691359.641 5104872.175 9025202.515 10944340.84 7124737.784 7906144.597 13931559.83 15352553.05 17276670.56 16650499.18 17763986.76 17977915.83 24194642.72 21770109.23 6663737.815 6786008.776 9677356.328 6200091.927 5881666.619 7193190.441 6351339.722 7077665.795 7973185.339 5499007.089 4789897.674 9841504.942 11652008.5 10648358.22 6260435.984 7390331.277 6147181.462 10385021.76 8921208.272 9090800.555 6149007.728 5584654.372 9095153.589 6431585.49 8375440.756 9860031.271 9099145.007 9528105.481 11654670.82 9108090.776 11826119.12 7603722.946 7712918.686 5895992.826 10017211.23 8504864.695 7612266.597 8051697.002 12094770.73 9769636.688 13473106.38 12714933.27 21121576.96 19654789.12 18091969.63 14287645.96 23558617.86 24604802.6 4922720.403 4499121.506 9175986.315 4225554.783 6341799.3 5642617.556 9343289.727 9231586.083 7673101.881 8490150.024 7956359.812 7889139.53 10456564.83 11506566.04 10394175.9 9805460.812 9354215.071 9596881.205 7903602.833 5061298.726 4882305.092 10424570.16 10541901.71 11353322.26 6538743.184 10793911.47 11598017.51 10152408.99 11872873.82 8045822.41 6178909.941 9815927.039 11614550.49 7802051.732 8676506.011 11286899.5 9199580.951 9976080.388 9501689.623 20923124.7 21354852.1 15247569.56 7904012.205 C10311 7-Chloroemodin M+H-H2O Unique NA 287.0123 66.1 4 287.0736_45 1086232.221 0 0 0 1394953.897 0 0 4396913.702 2969699.346 2326247.276 6215872.496 7251079.822 0 7062518.64 0 0 0 11600707.83 1275824.168 1146365.268 2905009.003 7005931.171 1059763.456 5888415.946 1747836.388 0 0 3171345.582 3231315.212 0 0 6888423.55 23858484.15 10056848.58 2203740.683 0 1756095.353 3393408.193 817760.6315 0 0 3211988.093 5515932.135 0 3319099.259 1784986.065 0 0 2490138.855 0 0 0 3234425.874 2763650.456 12716064.35 3577516.509 5478441.757 2037175.389 5442526.058 8792359.138 1604959.846 5666199.794 0 1299844.52 8392881.536 0 20522725.41 4273024.477 615508.8112 525492.5488 7278489.666 0 2827941.822 3095705.524 5037750.874 0 0 3181555.978 905978.7601 1862440.446 11199952.65 4087379.671 2305361.474 437266.2476 2463563.284 8323004.921 4360486.666 4342239.829 594240.2474 1286591.994 10810933.96 10862638.9 3596812.49 4296746.903 0 0 0 0 0 0 2575396.024 2419998.712 21645286.42 6864724.667 1344529.607 1427998.572 2860498.83 3145516.653 1017545.447 20635679.91 8578478.753 3911344.396 778072.5956 4202848.103 4592696.63 2205368.936 1457043.177 1475168.979 6896126.753 7241739.217 3206253.854 2347267.963 1295189.696 5804401.45 4954250.457 2080263.71 3201100.125 2827215.439 5530227.301 14398392.91 489143.598 6386266.686 3723290.59 6277207.666 10850603.16 1326864.278 1650805.25 8841313.961 7418984.45 1276122.934 3718285.888 3425264.514 0 0 0 0 0 0 5456284.926 4893610.599 2224039.891 12673321 19750730.34 1649531.674 5237391.196 2648451.256 0 0 4923935.195 4821707.352 6811888.984 0 9680163.415 0 0 0 9820460.593 5050115.324 5025524.137 0 4987416.455 2809895.247 6510248.319 4714078.849 1007769.403 8265976.543 4844171.86 1289980.494 2316918.011 2863733.62 2524265.759 2604436.989 4231737.797 0 4512916.317 6604126.229 5807616.056 0 0 0 1452190.177 C00489;C00900;C02674;C03589;C04106;C04181;C06010;C07581;C11838;C12397;C18785;C19094 Glutarate;Glutaric acid;Pentanedioic acid;13-Propanedicarboxylic acid;2-Acetolactate;Deoxyribonolactone;2-Deoxyribonolactone;4-Hydroxy-2-oxopentanoate;4-Hydroxy-2-oxovalerate;2-(Hydroxymethyl)-4-oxobutanoate;alpha-Hydroxymethyl succinate semialdehyde;2-Hydroxymethyl succinate semialdehyde;3-Hydroxy-3-methyl-2-oxobutanoic acid;3-Hydroxy-3-methyl-2-oxobutanoate;2-Oxo-3-hydroxyisovalerate;(S)-2-Acetolactate;(S)-2-Hydroxy-2-methyl-3-oxobutanoate;(2S)-2-Hydroxy-2-methyl-3-oxobutanoate;Pteridine;(S)-45-Dihydroxypentane-23-dione;(4S)-45-Dihydroxy-23-pentanedione;Tetrangulol;Dinitramine;Diallat;Di-allate 2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;M+H-H2O;M+H-2H2O;M+NH4 Multiple InChIKey=JFCQEDHGNNZCLN-UHFFFAOYSA-N;InChIKey=NMDWGEGFJUBKLB-UHFFFAOYSA-N;InChIKey=CUOKHACJLGPRHD-BXXZVTAOSA-N;NA;NA;NA;InChIKey=NMDWGEGFJUBKLB-YFKPBYRVSA-N;NA;NA;NA;NA;NA 287.0736 45 4;4;4;4;4;4;4;4;4;4;4;4 287.0891_16.3 0 0 0 0 0 0 0 0 9360527.092 0 0 0 0 0 0 0 6931777.923 0 0 0 0 0 1099550.555 0 1751011.391 0 0 0 0 0 0 0 0 0 0 0 0 2974248.858 0 0 0 0 0 0 0 0 0 0 0 0 294651.7683 263532.0259 0 244002.5736 12614881.76 0 0 0 0 0 0 0 0 0 0 0 0 240570.5663 0 0 0 0 0 0 5524038.651 0 449109.5153 0 262811.4806 243577.2939 0 0 0 0 0 243457.608 0 0 1233899.854 2235462.354 0 253333.2107 0 244964.5158 282190.2624 259590.088 400199.3096 420322.4141 327467.9511 297167.5686 0 0 9084268.435 0 2504415.972 0 0 0 289895.9958 0 0 0 0 0 3825321.402 1545126.079 0 0 0 0 0 0 0 4601993.284 314424.7952 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291571.0008 0 0 305337.4709 0 766419.8624 715761.8952 0 4045499.285 0 0 0 0 304148.3716 0 0 315846.9159 292532.6939 290726.2035 303179.3857 1376634.627 348130.6112 0 293851.929 0 0 0 284205.5283 0 295191.0522 0 0 0 0 0 0 0 0 0 3280687.249 0 1811130.362 0 0 291747.1192 0 322918.1931 0 1112380.996 0 0 C00786;C02675;C02922;C05334;C08844;C08974;C09044;C09282;C09833;C09920;C09975;C10274;C10508;C12434;C16190;C18835 (-)-Vestitone;Vestitone;Dihydrobiochanin A;23-Dihydrobiochanin A;2-O-Methyllicodione;Isosakuranetin;4-Methoxy-57-dihydroxyflavonone;4-Methylnaringenin;Moracin A;Sainfuran;Quinquangulin;Oxypeucedanin;Sakuranetin;Naringenin 7-methyl ether;(2S)-Sakuranetin;Brazilin;246-Trihydroxy-3-formyldihydrochalcone;Phyllodulcin;(-)-Nissolin;(S)-DNPA;4-Dihydro-9-hydroxy-1-methyl-10-oxo-3-H-naphtho23-cpyran-3-acetic acid;27-Dihydroxy-4-methoxyisoflavanone;(R)-DNPA M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;NA;NA;InChIKey=QTAGQHZOLRFCBU-UHFFFAOYNA-N;InChIKey=DJOJDHGQRNZXQQ-AWEZNQCLSA-N;NA;NA;InChIKey=PBILBHLAPJTJOT-UHFFFAOYNA-N;NA;NA;NA;NA 287.0891 16.3 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 287.0998_34.2 4258281.929 1775437.923 0 0 2828864.77 3217579.237 0 1680430.985 13071650.24 863125.1808 1671355.929 0 902782.0648 0 0 0 0 2472110.321 0 0 2969921.821 1233794.541 1660123.195 0 2111445.836 2238367.466 0 892964.7984 0 0 446708.9975 2818878.445 0 7402520.507 0 3792238.813 0 1629714.45 0 888815.0013 830477.7298 986729.353 1389125.62 0 2418068.454 2472018.967 0 0 0 0 0 0 1734262.908 1442816.9 0 1505371.152 0 0 0 3028204.775 1491767.847 836890.3228 0 1594144.461 1360471.758 0 0 0 12641428.6 0 1285283.647 0 1212871.945 1688454.743 0 9609688.675 1395984.638 1774240.485 1434901.255 2721923.442 2323703.383 1710248.553 1397360.555 0 1368653.208 0 0 1349490.293 1320754.49 1470363.044 0 956119.5728 1551924.027 1410219.475 0 0 0 0 0 0 630732.1109 624300.8673 0 1636393.756 1715459.935 1979792.646 1088823.804 922374.1056 680356.7215 13104181.54 5239279.316 710409.8885 1848124.54 1714336.761 0 1330440.812 0 0 2946759.356 0 0 1287773.064 2247364.192 0 3922259.214 1489600.621 1323071.248 8489779.154 5061115.812 0 2120225.614 0 2208967.604 4619573.537 11537395.32 1141434.759 1443045.468 0 1156701.797 0 844165.999 627181.1702 0 0 0 0 0 0 152115.0722 1419878.027 1336204.048 0 0 1071776.185 2296130.688 1340182.043 0 0 2258466.726 0 692531.6221 1339066.362 0 0 0 8617874.695 6947922.812 710346.6003 1525203.407 1149255.175 0 2129012.204 0 0 0 3572787.397 5266607.885 0 2364457.077 0 2521144.575 0 1208239.636 14130478.07 1064453.259 573873.429 821917.682 0 0 0 0 C04148;C05642 Phenylacetylglutamine;alpha-N-Phenylacetyl-L-glutamine;N2-(2-Phenylacetyl)-L-glutamine;Formyl-N-acetyl-5-methoxykynurenamine M+Na;M+Na Multiple InChIKey=JFLIEFSWGNOPJJ-JTQLQIEISA-N;InChIKey=JYWNYMJKURVPFH-UHFFFAOYSA-N 287.0998 34.2 2;2 287.1077_34.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2348462.466 0 914406.6526 0 0 0 0 875338.6377 0 1560964 0 1201794.256 0 1841940.025 2635741.766 0 0 0 517985.0809 0 916458.6761 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10369816.69 0 0 0 0 0 0 0 0 1701720.523 0 0 750922.5074 0 0 0 0 3011096.452 0 0 0 0 0 0 0 0 0 0 0 2269559.415 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3021138.935 1940490.765 2366023.847 975052.3548 0 0 0 0 0 0 0 0 0 3274888.836 0 0 0 0 0 0 2261028.363 1576863.404 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237519.5253 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 582715.6967 0 0 0 0 0 0 0 0 0 0 0 0 499948.9125 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C14852;C18270;C18275;C18276;C18284;C18285 Benzoapyrene-78-diol;Benzoapyrene-78-dihydrodiol;Benzoapyrene-cis-45-dihydrodiol;Benzoapyrene-cis-78-dihydrodiol;Benzoapyrene-cis-910-dihydrodiol;Benzoapyrene-cis-1112-dihydrodiol;Benzoapyrene-trans-1112-dihydrodiol M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;NA 287.1077 34.4 3;3;3;3;3;3 287.1098_82.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1856439.777 0 9725785.439 0 0 0 0 968568.9648 0 661121.3983 0 119240.3838 805334.8405 1254256.545 0 0 0 0 1935088.93 4676702.003 770183.7217 0 1310395.836 0 0 0 0 0 0 0 0 0 0 1112619.081 0 584250.7038 0 0 0 0 1581778.775 2680840.306 3138576.883 811934.9023 479574.0975 0 3852501.478 0 3831305.993 1695245.929 509853.2889 548507.1588 556110.1804 0 1591688.875 5309038.939 813216.7538 538975.3771 9069296.024 16344101.53 1077737.699 0 1350245.839 1711340.74 0 0 1165759.528 6897306.948 1212931.664 634900.8963 1961926.292 914996.783 925368.4512 0 0 0 0 0 0 84076.28842 155807.9674 14660464.21 6827915.255 2171782.779 683809.2434 12602097.31 749043.3063 376052.6234 0 0 1336672.16 83323.47409 0 0 3250467.375 524310.2199 0 1031795.685 4686685.826 212921.0007 195564.8484 2275220.909 8326477.898 687513.5221 1218160.454 2023167.866 1969273.564 3137772.871 791408.3827 656429.1342 2621003.297 1227928.67 523697.1625 3278051.356 475058.1531 437031.3042 2561440.915 976981.4366 3083577.804 735685.3545 726991.6097 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157733.7155 0 0 2345982.264 0 0 0 0 0 0 0 0 0 3139221.6 120530.47 0 4443193.362 0 0 45883.10001 3191969.899 0 5244663.842 0 5467360.853 1317874.841 6964359.702 0 0 0 0 0 0 C01451;C16964;C17599 Salicin;Salicoside;Gastrodin;4-(Hydroxymethyl)phenyl-beta-D-glucopyranoside;Methylarbutin M+H;M+H;M+H Multiple InChIKey=NGFMICBWJRZIBI-UJPOAAIJSA-N;NA;NA 287.1098 82.7 2;2;2 287.1463_93.1 1035062.582 652584.8268 759736.9246 762346.7595 382788.046 0 516512.8713 1240888.513 0 803257.4242 0 0 1142061.586 0 881750.5572 1154892.595 0 0 658230.4103 737745.8268 0 0 613953.3515 711317.587 342566.7546 0 0 804988.5573 1421127.312 1190119.025 902990.682 610874.8756 0 0 692498.8745 1338113.545 0 0 772361.8463 683174.2178 604065.6916 0 0 1772892.627 280640.925 0 730129.5054 652305.8163 960824.6601 747042.6045 684390.914 596764.2436 669896.6298 673633.6142 0 894916.093 813505.0971 975591.4576 597629.8337 0 794655.0044 879687.3088 452928.6668 863458.1678 827096.3168 955996.8246 635663.0469 1113991.112 0 997470.0546 666770.5503 909133.4902 822910.487 870006.1632 894135.4923 760996.1247 1211947.449 736811.3617 859751.7286 1459771.483 1756295.101 1152776.785 673298.465 850052.1994 956205.1262 0 516670.6528 589690.1913 771132.9035 358401.5995 0 720486.0598 523963.0472 731736.8915 2283395.437 1031158.348 886332.3136 1135678.583 896758.0566 1015344.578 686725.1833 716869.6928 829438.1488 880967.141 1220089.353 893630.847 515232.5028 721073.294 1155905.614 0 0 1105924.868 942677.4831 765086.3171 860356.9947 929498.6194 1002063.963 1032480.237 439370.5769 513218.375 830010.2618 899704.8012 888651.2028 1010397.358 1140555.835 562770.1429 1213931.352 0 0 0 1905560.916 508513.9082 947158.3949 776651.0201 0 851892.6236 940890.5366 656069.9958 889130.7368 693831.586 327551.0726 836213.0587 797173.2803 1284134.436 1181544.04 946464.7858 894848.4256 800790.5404 613576.5592 525031.4773 910438.9509 650523.2068 0 676656.0676 696860.8997 1063883.582 749978.8394 1101841.404 930487.2046 973553.9455 1001953.901 842900.6166 679226.0751 0 1145053.017 2034577.251 974075.9955 608951.6432 764491.0591 832395.2307 891895.3863 1311574.505 914045.7415 668524.6004 1878410.607 760026.5628 878845.6015 810258.4115 762159.5775 874285.0729 0 954246.1467 683978.3025 799567.1802 691836.1234 573276.2804 384332.9859 1035700.934 938428.0705 651231.1021 833702.7335 C13773 11-Diethyl-2-hydroxy-2-nitrosohydrazine;D-NONOate 2M+Na Unique NA 287.1463 93.1 4 287.1468_18.5 30531499.96 57810333.3 22432843.05 23674021.31 0 0 0 0 0 621012.1172 0 0 0 0 0 0 0 0 0 1233185.512 0 0 0 984283.8717 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22746451.79 22905990.26 55836499.9 63229647.87 37712909.35 36602128.99 1187954.24 1110179.757 0 1133287.452 1220131.607 1406299.901 1284618.66 0 2263547.013 1191147.551 2647511.255 1575688.51 1082054.308 1200225.259 2350855.559 1167666.42 0 1805884.906 1919871.815 1903513.2 1221426.182 1344755.831 5170105.782 2583250.223 4649697.554 1174202.809 2136597.101 9703285.272 1550129.473 1184369.262 2417989.983 1653777.032 1190337.952 2147887.192 1137397.199 4951162.624 1163049.155 2402062.632 0 1209724.822 2097299.179 1381188.986 39094909.87 38206630.2 65056352.98 60801361.08 38469166.98 37092317.53 590460.5573 406993.5441 643316.1779 2104425.814 314973.871 1319457.094 3889180.918 2565384.189 5125653.951 0 0 1514011.496 1861653.329 2798758.467 5788346.121 379206.2812 379557.3581 2205931.896 355999.4075 1939334.917 1165468.465 1125383.159 401907.2419 5237727.276 1334672.009 369061.7112 1454971.703 2865254.115 0 0 2202796.357 633606.3567 1455461.442 2205385.872 2510591.607 326550.3518 660684.1337 4139959.381 2152578.988 7443351.566 458119.2268 905431.3194 34657003.11 37206422.27 64860182.36 60582524.01 29725500.04 31707002.48 742620.6663 330758.2986 1116233.453 1617007.571 0 2129597.092 902369.2534 1681150.731 336787.5925 841425.5721 1692725.979 1935049.335 2384149.132 1429293.946 264969.5917 0 6309837.422 2273047.336 4934945.52 788926.0348 227506.9968 2434211.083 1166095.669 567153.2393 2414457.445 1991715.705 3123887.811 3017325.206 1535886.529 1940287.264 2959827.22 1393578.282 190010.5512 521570.0185 1509523.082 1754772.754 994873.8914 487830.156 486079.015 30266802.35 32389243.17 62232204.59 49415991.64 C09876 Lycodine M+2Na-H Unique NA 287.1468 18.5 4 287.2053_42.1 21678807.88 30612569.15 19373030.27 21780935.58 0 0 0 0 2199470.361 0 0 0 3291454.277 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2154450.629 0 6418286.85 0 0 0 0 2612812.267 2430111.364 2634898.228 0 0 0 0 21256848.74 21650304.37 24403019.79 24069983.7 19447066.53 18557196.13 0 0 0 0 0 0 5554571.067 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3582764.596 0 0 0 0 0 0 0 0 20170121.16 23014701.02 22860608.13 17761688.41 21106668.68 21889898.21 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13835516.21 21618343.58 18800136.6 19764933.96 16324964.68 19905742.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16895906.1 21550553.94 20459397.91 22334986.08 - - - - - 287.2053 42.1 4 287.2216_15.3 0 22458501.92 18999117.24 19376839.9 0 0 0 0 1780830.151 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 888309.0156 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19724081.57 0 0 0 529844.119 532044.5523 583536.8217 591545.3529 693204.4987 0 0 0 0 0 0 1017334.035 982154.7046 918773.1223 875476.3046 876271.9279 2611940.672 726570.3116 752012.8214 674110.9944 692972.0586 717941.9401 932661.9046 700933.6175 0 807087.0902 689493.2046 683432.328 691091.9569 690726.1058 655979.6953 0 601043.1958 3502549.819 0 553724.9217 602394.9805 0 0 0 567855.8291 624530.0608 0 0 0 15476508.06 0 0 0 0 0 0 0 0 0 0 0 1867751.453 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14694599.02 21652260.29 0 0 0 0 864357.6317 796444.586 0 832604.5254 870994.8056 1052565.861 921977.1654 914758.3718 980063.2918 0 0 0 0 0 0 0 0 0 0 926949.2663 994182.863 0 798367.906 0 948892.6509 857417.384 864586.2761 0 0 0 0 791241.3032 0 0 0 829409.1414 2705222.175 806885.8287 849657.2866 0 0 0 0 C14987;C19615 23-Dihydroxycyclopentaneundecanoic acid;Hexadecanedioate M+H;M+H Multiple NA;InChIKey=QQHJDPROMQRDLA-UHFFFAOYSA-N 287.2216 15.3 3;3 287.2303_10.6 116972.3542 152493.5491 59289.3694 0 26752.80714 24018.92673 38007.95082 0 0 36927.11052 939496.8007 0 0 34208.41465 0 1657357.97 0 538629.513 45797.45219 46025.22024 70865.62869 63746.0724 58472.55749 23998.43176 37490.26599 19930.22056 0 0 0 57283.43402 0 335255.7943 25308.53367 0 33558.96455 37158.1976 35838.13861 46112.67653 0 41059.12996 38937.27766 0 55119.01522 61337.95424 45433.52116 18157.36367 0 0 0 0 0 0 55351.20671 101771.0398 63789.91762 52167.65162 76868.16214 112231.2923 0 78700.11756 119240.6519 71535.60975 86235.63185 0 287931.4382 128423.506 83441.89984 80729.1147 106442.5261 107031.5211 0 68144.00701 67962.58662 38971.18207 0 0 0 0 112555.0797 0 1824262.861 163656.695 96884.05024 145698.5615 122303.8518 0 95279.31409 50821.73244 30419.57158 63072.40175 127561.1378 106492.5854 34154.48844 88786.52326 0 175821.4471 0 0 0 0 66058.44477 225498.5708 220203.9276 137082.4529 178171.598 148165.0621 149532.9465 250693.8743 0 0 172332.546 213036.64 0 78210.80971 193168.0037 229373.481 185086.5056 63198.39201 187222.9673 54833.25236 0 49764.30254 105344.3308 94748.94471 129911.3529 88868.71893 103305.4662 262195.846 0 0 179640.1295 136499.1577 0 159239.2839 50839.39569 118904.229 58355.89798 126844.6688 65023.00045 89158.46035 0 404297.9982 0 0 0 0 0 0 105964.6169 287381.5786 146693.2126 25733.47862 132393.0318 54176.78079 138470.9447 260379.4019 0 209258.0067 0 117559.4154 120273.9948 118064.5521 114163.5381 0 101569.0782 89082.15444 51257.0338 141907.8555 68050.35445 219083.4117 145786.2304 78928.48135 160017.7861 94484.42922 130960.3961 108430.1653 72770.62388 147375.2179 87618.38983 128511.1196 256634.7397 101719.7703 106859.572 137776.2048 0 139822.2209 242407.4288 0 0 0 0 C00823 1-Hexadecanol;Hexadecanol;Cetyl alcohol;Palmityl alcohol;16-Hexadecanol M+2Na-H Unique InChIKey=BXWNKGSJHAJOGX-UHFFFAOYSA-N 287.2303 10.6 1 287.2407_10.2 1975523.605 0 0 0 61180.342 51240.254 68860.17116 0 0 0 0 0 0 45762.1779 0 0 0 0 0 0 0 0 0 4964.71646 39965.05595 74302.47036 0 0 0 0 0 0 0 0 0 0 0 0 49152.14524 0 0 0 0 0 140998.2048 64376.69312 0 0 0 0 0 0 209296.163 142407.6013 111838.0073 0 169506.5444 0 0 0 0 206655.175 0 0 0 0 0 0 0 190849.1471 0 137227.5915 150240.6322 208633.6993 0 0 0 0 213419.1442 0 0 0 0 0 0 0 0 85741.62629 0 0 0 0 73315.68294 96744.47612 0 0 0 0 0 0 118904.6469 158196.3229 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 78542.06278 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148725.7186 0 66440.19922 0 0 0 0 0 0 0 93718.19743 96266.14968 0 69694.22814 0 0 0 0 0 0 0 0 0 0 0 0 103723.3359 0 0 95109.87513 183431.6667 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 71541.38568 0 0 0 0 0 C14970;C15285 2alpha-(Hydroxymethyl)-5alpha-androstane-3beta17beta-diol;17alpha-Methyl-5alpha-androstane-3beta11beta17beta-triol;U6952 M+H-2H2O;M+H-2H2O Multiple NA;NA 287.2407 10.2 4;4 287.2442_69.6 0 0 0 0 0 644361.6363 0 2012253.947 33464824.08 1578993.883 5384744.692 5023537.702 11752137.76 1927033.588 2066506.399 3248949.495 2197857.986 1697643.081 1621402.769 3054170.241 2117793.523 1139045.939 2426432.969 4531844.073 2093504.836 0 3714669.318 806678.2795 2586358.066 2880555.827 6661014.123 2184499.968 13366846.28 26050222.79 13550455.34 9971041.213 4798376.256 1679560.057 0 4133132.529 1497291.615 7562658.77 2433501.258 2133395.127 0 0 0 0 0 0 0 0 0 0 478709.5755 0 0 881448.5618 3921660.867 5796988.712 1822950.869 0 1511275.174 0 1924980.483 0 872841.7956 2682094.808 3153089.441 1324595.236 7677477.944 926153.3314 0 0 1766902.432 17335455.88 10329496.26 4168012.601 535577.2506 9160323.502 8934725.017 665526.6254 1804827.201 10502645.22 6913706.6 21612468.31 21019429.85 7038609.549 19588496.06 13205604.44 1249119.989 1957455.891 0 0 0 0 0 0 0 0 0 0 2588350.274 6389232.273 14921999.54 2181270.396 8490729.604 1573312.86 854784.1684 10333794.81 2597486.928 1883538.235 3879533.921 454722.5827 5511343.874 758185.4054 572366.6132 518405.225 3299585.022 3501473.628 0 0 2427649.728 946266.0482 3569754.119 6772453.388 1216417.81 2773208.922 32459796.36 16821398.52 6164809.951 8122204.167 15838812.77 7767858.462 16893591.68 837829.0433 1339475.143 1589438.972 515621.4222 1282833.794 0 0 0 0 0 0 0 0 0 0 9915814.549 0 6912346.699 0 7763952.092 6690418.569 0 0 5003041.776 2027379.733 24346312.37 4567759.871 0 5429046.252 0 5515496.034 0 0 0 4579156.613 1075615.867 4764216.528 4127633.372 0 11492420.23 18164321.85 378745.1804 2877164.699 10633535.02 0 7274525.257 622190.5421 17633708.09 246331.6693 2972479.525 0 0 0 0 0 0 C03413 N1N12-Diacetylspermine M+H Unique InChIKey=NPDTUDWGJMBVEP-UHFFFAOYSA-N 287.2442 69.6 3 287.8882_220.9 503957.384 45660.52939 452392.6459 518715.8018 400502.2982 831231.9573 193180.0451 257187.0109 435848.9233 1266314.684 173455.2199 1857535.25 432345.0808 4536094.729 0 542279.6446 1031544.995 618449.6213 506505.6331 0 234534.1864 1267596.843 0 368668.9856 463762.8682 729546.4889 263986.168 0 343932.8909 0 370602.2687 582722.5764 947781.5422 1828708.373 3251447.192 0 0 0 452485.0486 414270.3043 827985.4267 0 0 2860422.582 0 0 0 347971.8274 0 0 0 0 997371.4006 0 2660784.404 409442.1213 897328.9953 206086.0082 0 0 993146.3439 856333.3907 0 3127810.047 0 0 4652888.224 0 1760163.988 2734025.171 339439.4584 994177.9287 285575.4263 510603.3961 0 0 204064.3921 1106103.787 0 643255.4917 1043601.001 1198811.431 0 0 214772.6915 0 0 679030.7316 163687.4745 0 0 0 0 0 0 138909.6504 0 0 0 1393073.42 1044053.218 362916.0707 0 1428894.631 1021687.974 802002.6978 2179414.469 1085373.151 0 546627.1535 0 3347860.102 0 1717587.056 844391.3467 1614013.67 0 0 0 0 572463.8879 550640.996 2124661.042 308608.6259 4536502 393327.1508 0 0 1927868.67 876012.4568 163013.4895 965501.5252 1950100.379 580835.5671 0 313877.4424 809813.0096 0 1852262.968 729929.8512 0 2144247.971 107580.7167 746835.6995 1161899.773 1698214.207 0 0 682830.2053 1016955.194 702109.5136 1023150.933 1791084.736 929335.5766 516305.1309 0 704992.1913 858927.6862 7719618.857 383132.0327 0 0 0 104960.0766 358960.7463 1878695.386 349589.8021 1341823.839 1046121.011 0 0 488827.5074 742022.6076 1256062.215 97099.68022 398977.2334 73086.14537 585833.4796 243363.9124 393884.9137 376980.0039 434306.5673 576028.2284 496589.8345 2986843.161 461919.2463 313814.3929 498863.3616 1036399.819 1082765.314 340337.9421 - - - - - 287.8882 220.9 4 287.9_61.9 2187945.761 2177460.419 913403.9651 2023895.023 513442.839 805023.6633 0 0 0 0 583063.9039 2200169.109 0 0 0 0 0 0 508736.1413 0 600053.8597 2044486.787 241477.5963 0 559593.8498 756880.7562 472742.7289 1857421.219 0 0 0 0 733304.3655 0 3034567.868 539875.9154 501188.0802 916269.2313 0 0 375240.1726 0 0 0 556878.1291 1134403.631 493257.2686 301047.859 2559816.859 678917.4872 0 0 730308.7359 873737.0091 0 344340.5823 0 0 0 0 0 0 0 0 0 0 0 0 0 0 716096.4557 1100669.147 561861.3287 1094073.995 0 0 0 0 0 0 0 1608847.548 856449.7883 0 0 0 0 0 0 0 0 718547.0103 672758.2429 823007.2523 0 3811842.529 321018.2662 0 1499273.171 774972.6952 350573.8751 327361.7868 922858.1429 612178.8945 0 0 0 879523.2166 0 0 1774293.151 0 1983821.897 828129.3248 0 1700249.249 0 0 0 0 0 1152578.301 0 0 0 259988.3032 0 253504.9801 0 0 0 0 0 0 0 0 0 0 0 0 618910.3565 612861.8711 374921.6152 0 484106.7057 907376.552 0 864524.3669 509142.2162 284040.037 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1213739.204 3044912.785 256152.2457 389469.0074 727183.5999 0 0 1213498.993 1488766.597 781567.168 0 623698.8743 330712.8744 0 1056716.096 1206181.147 590632.2554 0 1402431.991 0 600124.5485 604301.2274 700048.0557 1052157.813 580658.5878 2391002.472 - - - - - 287.9 61.9 4 287.9325_128.6 0 0 0 0 0 0 471923.1356 414174.8641 0 0 783505.5943 0 0 0 704009.3164 0 853984.3651 0 1154967.04 0 975454.0556 0 0 0 0 0 671772.4747 0 0 0 1086785.827 0 0 462673.2251 806162.0615 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 841262.6312 1055653.597 0 675645.1192 802242.3086 966484.6811 714969.879 812905.0912 1226828.64 600797.4842 0 2573556.13 797127.1903 840374.4639 1302547.096 740360.5485 892988.4736 552188.105 870751.3473 618577.3822 795761.44 957096.62 587832.5641 961662.3827 1156946.212 1116488.367 1565141.631 932728.2739 544419.1471 938230.742 881839.9919 1101844.507 1293683.724 836872.7196 872279.4217 1020173.213 563458.8073 589846.9742 1014577.169 778462.4669 1171576.864 658031.0464 0 0 0 0 0 0 550089.6007 541952.5334 1425430.603 998018.948 1130722.062 573873.3783 1055732.761 1383013.112 1389274.731 1111381.772 0 624588.8016 0 1249513.009 1041218.416 1215314.126 1045804.515 1301259.639 887886.3866 1482132.827 820610.7521 465446.7011 579606.6843 590267.2659 617404.1294 838885.8887 897978.0559 0 0 0 532923.2888 471917.8019 1607995.346 1065627.571 906390.2823 409009.5719 1138808.294 834030.2601 831662.3224 0 389454.681 424506.8468 0 0 0 0 0 0 757344.3786 623386.0723 634602.9522 919654.8609 1035652.629 939667.1324 1372215.792 1112302.378 768695.2025 0 1306111.066 875539.2935 0 0 0 2492946.543 0 528055.7152 203763.2922 559113.986 696305.6092 877627.1856 805482.1518 915475.1885 865289.9591 539385.1546 419630.3472 1198101.138 723797.3558 720555.8741 1323674.438 1249921.299 811234.1586 1001428.694 1070907.291 1004859.135 0 320222.9626 942377.5042 0 0 0 0 - - - - - 287.9325 128.6 4 287.939_72 1320299.051 9577793.891 7033728.73 6071941.005 3615470.311 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5915149.023 7824212.934 11644499.51 9679674.317 3691189.767 2864710.962 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2531494.591 5633605.55 9364894.402 10733628.62 3929314.779 5800147.676 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3522590.163 3550695.378 8721811.618 9282489.888 5787098.816 6765351.449 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5785999.455 6333798.26 9570351.415 284446.2131 - - - - - 287.939 72 4 287.9675_17.6 0 73461.94649 76351.32042 102412.981 97622.2395 75004.07569 135312.0061 145644.7828 135853.6208 289351.5602 174958.687 193780.5715 160586.1936 247005.1445 214623.2559 346987.462 327286.2437 281836.6057 268140.0883 382290.1965 289549.1346 239036.5355 254724.6672 233075.6803 232385.9857 255457.1315 187145.8922 271194.4886 321272.1282 295901.1037 219329.9375 211744.6416 238741.7207 262446.6108 224246.298 63514.90386 261314.8284 298824.2361 251091.6658 141564.1793 210381.1229 236365.4483 306843.5499 287900.4847 173751.9904 249017.7401 155071.73 0 160130.2527 420192.8349 377275.8883 355177.1011 348728.2546 421718.7327 278809.1611 342517.3323 390798.7953 307513.9145 266055.5286 293032.7812 269539.0973 294854.9619 0 95877.52268 0 126540.3551 0 142685.9372 145385.1316 150593.1404 119913.7797 149129.4783 173615.057 176001.8484 142632.0676 162383.8534 110560.667 67888.58226 200827.7851 151625.4374 224720.798 148691.5836 124092.7563 133228.5541 124904.6776 151274.0605 150804.3338 163361.4646 154743.7538 153085.2224 111615.4097 190614.5949 250716.5625 186929.6273 174052.7476 183535.8412 195256.9727 227548.1167 221797.4336 167158.9617 184877.0044 199361.758 144618.9153 141616.7853 124241.2551 158855.237 121411.4839 115175.3297 0 84177.20738 142815.9468 199845.0241 128469.3743 185916.3022 209494.5439 213880.6893 204743.1008 251339.51 183404.0534 98824.58089 264691.9875 226577.1744 183022.5855 308550.5012 293508.2459 365210.9732 318549.5161 222815.9675 190679.8729 276017.6874 343957.9215 239156.4262 234789.0234 291075.3777 166157.1492 255723.4503 261624.0745 234838.8201 306959.2142 348834.683 250342.1075 245646.8923 227632.6423 240818.2736 275409.4703 308156.3114 287893.5269 260973.0481 290672.2133 315059.504 260274.2962 254690.7417 263589.2024 255308.5675 232609.8422 206656.0552 197475.0335 272534.9266 267795.3147 303972.3008 456310.4117 308995.1537 71140.35326 250497.5503 85530.90175 243116.6223 349427.2158 347947.7659 316235.3113 302764.5311 170726.9475 0 188621.6261 180745.4513 167334.8556 116631.3109 132002.4922 126501.5638 243484.1896 168749.0206 156467.6487 127281.5817 147778.3035 156723.6877 159733.0812 177377.5013 237366.1153 148820.821 142312.0577 165766.6592 182257.8836 - - - - - 287.9675 17.6 4 287.98_108.6 1456281.636 200189.5786 14087224.06 4152608.963 2501881.495 4375922.123 0 981349.0468 2642678.259 2558253.592 1858279.352 1907086.364 701217.2549 1920136.217 319800.1283 2191668.944 1337667.806 1309227.054 2809273.222 838546.7924 1023934.196 2617745.207 0 799165.528 1443186.486 2546622.989 0 2190309.553 218134.144 1213717.65 542745.2936 0 2791809.139 942673.0387 2856940.395 787657.2552 1819684.194 852116.3983 861721.4231 363513.5669 767571.812 2525809.892 3159862.954 928793.8914 1642115.374 3851180.679 5259469.303 8338159.354 0 0 7556190.113 7584697.684 923049.1199 0 1760000.502 780877.7661 1291233.009 0 2776020.146 0 0 1438642.968 6564814.22 1722796.05 1538887.954 0 0 1035656.816 288268.8448 1531200.949 0 0 0 0 0 683050.5053 313998.5613 0 0 372633.4887 0 458077.325 2072491.847 783342.1015 1778726.821 656341.9864 873907.8194 0 0 831751.5909 0 0 2291320.522 2277990.962 2520839.935 0 0 0 0 3810271.781 0 0 6230596.911 961746.8586 916423.7713 540181.3049 1049769.176 576374.5047 2300549.32 998570.3811 0 0 3889351.163 2911757.134 0 0 0 0 0 0 0 0 0 1418320.494 0 3212473.243 0 1814370.569 7565354.492 0 1942633.298 617362.7254 1988678.086 0 2024235.835 0 0 0 4188691.005 1748915.387 0 2677158.232 0 0 0 0 0 1071814.104 0 0 4854112.742 0 0 503687.1156 2159455.531 292929.5866 1359502.888 5120708.934 966453.3297 0 5937034.625 3429578.958 7485919.135 1229512.023 4209783.202 869547.725 168531.3666 0 0 0 1918548.664 0 0 5747609.55 1546478.002 2640035.409 1730702.847 0 2003434.255 3016582.394 1353324.497 1040405.486 464529.0039 2566921.334 1177248.277 153797.0633 0 487692.0924 1661852.577 529560.6559 0 C18303;C18308 35-Dichloro-2-methylmuconate;35-Dichloro-2-methylmuconolactone M+ACN+Na;M+ACN+Na Multiple NA;NA 287.98 108.6 4;4 287.9935_112.7 0 0 0 0 1962778.33 145446.4574 0 0 0 180851.3814 120809.8397 0 0 0 1668613.076 0 145703.534 0 122795.8459 113656.3203 149428.3171 0 341623.6024 0 3303114.628 202673.1458 179745.1346 0 168292.3381 0 126962.0801 0 0 216580.0082 0 0 0 0 0 0 0 0 0 0 843529.004 0 0 0 0 0 0 0 401487.46 115398.8473 407910.8335 413781.0649 744808.0215 0 0 0 0 572879.1252 0 0 0 0 0 0 0 0 0 0 1798443.436 1377390.041 0 0 3768789.151 0 0 0 0 0 0 0 0 0 0 0 594621.0699 0 160114.4369 233109.5296 0 226135.8219 0 0 0 0 0 0 1341348 0 2794870.587 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 978638.6199 1076301.561 0 0 0 0 0 0 0 0 0 0 0 0 0 359662.0368 0 386480.192 0 0 0 0 0 0 0 0 0 0 479515.2412 486007.1215 272671.0228 0 245006.8244 445749.213 307392.6954 175177.4919 0 0 2047755.626 181368.2916 0 0 0 6021046.988 0 0 350025.7023 524501.6772 512705.7785 732891.7203 0 0 342412.1147 846512.6469 221742.2567 736105.4688 0 120128.8187 304494.5085 924135.5903 212384.1729 408271.4552 229895.9141 438956.4605 264920.3341 161607.9266 205478.2809 0 0 0 256117.0095 - - - - - 287.9935 112.7 4 288.0057_101.7 0 0 0 444876.8866 0 0 170594.012 313628.252 155529.2812 0 0 0 0 0 318970.8959 0 1288072.115 226861.7852 1669252.445 182743.0082 156454.9746 0 159812.4964 0 0 1343490.952 321277.1874 0 141997.7398 0 0 0 0 176433.1669 0 0 0 0 0 0 0 0 0 0 0 0 7251460.799 5550912.039 0 4813883.871 990770.6911 17793007.06 930323.4687 726896.2438 761343.6762 798135.0398 662033.9407 708763.3854 844211.9172 736041.1686 614450.4177 762014.9887 0 999639.3194 833222.9332 591394.9911 726734.957 665310.4457 902370.4676 579461.1318 660866.2708 671083.5773 879585.2844 799993.5485 684026.358 773752.8045 696350.5471 628149.4501 655368.4593 669985.8114 529343.2966 714778.6425 796988.0678 566765.7487 750557.9605 0 634826.8425 818921.9064 775475.2151 1048190.563 774091.1944 811584.1363 0 906174.9625 2901150.434 7293989.458 3195675.238 6029870.84 16617277.69 6767849.426 447694.9581 471158.3576 513575.0316 337794.2483 0 804743.3003 435742.3335 715730.2232 544411.1069 0 434178.239 471187.4325 888094.0515 636349.5099 334359.0113 766897.1038 809195.2758 602152.4266 670621.9234 566413.2753 453887.0189 475050.8626 502561.6127 0 759505.4854 603886.1244 514019.9648 0 0 0 902991.6054 576523.3917 977689.5066 498111.1791 548154.2729 602837.007 703743.0172 591003.5453 771325.7313 641940.4703 736299.7947 457307.2779 457242.9608 476822.4457 0 2439417.55 3602886.917 11706314.37 327863.7285 328433.9319 690395.6162 308570.5884 545649.4591 377959.7102 629582.3611 701209.72 452316.105 0 412319.5865 373480.0024 816894.5452 805817.7958 498520.1879 532611.6698 0 609408.4059 697319.9769 373912.236 393559.283 743319.9794 1144829.062 472982.1167 370211.1235 803933.286 685253.3658 1033582.984 614982.5306 366102.2096 1252473.552 559949.0974 781734.8751 615843.4048 634780.1228 562071.8207 795522.8753 644882.4604 716444.2476 463981.382 10010585.8 8429839.627 0 C18832 Fenclorim M+ACN+Na Unique NA 288.0057 101.7 4 288.0541_81 1484417.496 198663.8326 118807.564 101300.9493 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1183203.069 168555.9629 138114.7476 314952.2914 298596.2176 348166.7019 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330505.6222 294390.9549 876493.7679 402365.6611 399751.2719 455853.5548 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1014918.034 504187.8177 479114.029 170889.9652 422032.5885 397440.0155 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 435961.7135 426200.8815 261906.4004 2097308.375 C00475;C02961;C05711;C15045 Cytidine;Cytosine arabinoside;Cytarabine;Cytosine-1-beta-D-arabinofuranoside;gamma-Glutamyl-beta-cyanoalanine;4-Chloro-2-(4-Pyridinyl)-1-butenylphenol;4-1-(4-Chlorophenyl)methylenepropylpyridine M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=UHDGCWIWMRVCDJ-XVFCMESISA-N;InChIKey=UHDGCWIWMRVCDJ-CCXZUQQUSA-N;InChIKey=QUAADUAOVLZBJM-IOMOGOHMNA-N;NA 288.0541 81 4;4;4;4 288.0605_43.1 0 928599.8232 0 0 980315.3347 580669.1143 915664.8855 1033388.559 0 1902362.197 986033.0699 643018.0485 182319.8549 1035038.372 797760.7974 1018112.525 1257527.155 1389822.999 1367215.316 961221.4434 2387017.808 1887144.154 647856.7222 390697.6297 1650564.919 1616713.533 1076853.779 2405818.986 1317212.211 412442.5128 772418.0521 1531322.448 1325409.114 1261720.57 5402365.432 0 1922746.605 1644710.646 1526590.551 1226603.52 1431332.806 1680278.426 2293140.174 1462738.468 2012962.864 2077732.669 0 0 3121692.937 2497550.02 0 0 2116134.143 1720896.812 1405598.794 1251201.783 880556.26 1761000.332 1107488.352 1083223.079 1416949.017 1684654.152 1114490.788 2240547.177 1131515.096 1263909.559 1183950.916 1055543.158 3059939.844 1654595.944 415360.7711 2014160.615 1950408.294 1959752.005 1707695.53 1220759.462 217607.4195 1258706.362 1543129.83 1216903.537 1964575.202 688039.6225 2012508.604 2255358.316 1766050.953 4868846.93 2205144.094 958472.6108 1571731.374 1027900.25 2765287.233 1802847.573 2224814.415 2376826.148 0 0 1799166.019 1098596.428 0 0 1612239.571 1480646.527 629545.7291 254300.9842 1679072.146 1055137.124 1627200.578 1927234.79 1749895.923 0 6606093.058 1039587.078 1682083.902 2595882.328 1327500.852 1241128.744 1358469.894 1566390.829 506444.5396 4022214.772 1481641.755 1455215.561 1117653.615 2362703.331 1377757.619 2182925.624 992781.5306 1222337.775 2446479.82 1929893.877 1450953.681 1486636.076 2856472.454 997194.7015 2590608.753 715078.3604 999113.7996 1347858.249 1904541.473 830666.4558 1683775.892 1884897.647 0 0 1121528.519 1230284.561 0 0 1339538.453 1412548.261 1173709.029 3198086.395 2085402.751 991821.1465 879589.1737 532311.9994 5749547.896 2109571.204 1881359.168 1746029.879 1930407.696 1328648.364 726803.0796 283473.1682 536678.3495 1398568.649 1577636.721 1297687.349 1304292.002 2332498.094 2133875.994 1140188.43 773725.0419 1508436.356 822020.1578 1677462.296 1493288.096 497494.1215 2784611.091 1742074.912 803346.6905 1801198.766 478520.4157 1504699.232 1186143.583 1972219.381 1879307.885 0 230971.1575 1273890.563 1168448.633 C03506;C05905;C08575 Indoleglycerol phosphate;1-C-(Indol-3-yl)glycerol 3-phosphate;(3-Indolyl)-glycerol phosphate;C1-(3-Indolyl)-glycerol 3-phosphate;(1S2R)-1-C-(Indol-3-yl)glycerol 3-phosphate;Indole-3-glycerol phosphate;Cyanidin;33457-Pentahydroxyflavylium chloride;Chlorure de 33457-pentahydroxyflavylium;33457-Pentahydroxyflavyliumchlorid;2-(34-Dihydroxyphenyl)-357-trihydroxy-1-benzopyrylium chloride;33457-Pentahydroxy-2-phenylbenzopyrylium chloride;Cyanidin chloride;Cyanidine;Cyanidol;Cyanidol chloride;IdB 1027;Aurantinidin M+H;M+H;M+H Multiple NA;InChIKey=COAWNPJQKJEHPG-UHFFFAOYSA-N;NA 288.0605 43.1 3;3;3 288.0606_112.9 0 441867.8059 0 0 2525385.144 3230713.288 559177.3618 1205694.324 0 2037729.325 1373201.117 1877568.684 986764.7769 1356165.047 984410.9163 1422652.698 1142561.264 1327090.562 1354191.035 947791.2048 1516473.652 4041362.577 1011359.955 1213863.586 4339772.858 4678944.27 769401.9465 1149290.321 2495700.504 1855905.342 1147667.763 1231017.649 2484240.379 1362616.159 2247107.139 1595433.515 2078852.321 2341313.62 1379355.354 1496398.164 1234026.465 3570908.46 3708827.468 2610790.439 4989407.794 6166493.969 0 0 926372.682 441851.5484 1253850.764 1226319.03 1409361.895 1163542.052 1839652.78 1134001.667 1419426.586 1438697.806 1165110.378 1438573.344 1251198.886 1226242.679 1561262.058 1757137.587 1442747.006 1160002.205 1340534.389 1935992.148 1656914.794 1293124.812 973527.7435 1941518.158 1435733.204 1414015.102 1655805.094 3280508.462 1586994.846 1549614.399 1663964.156 1467419.251 1330978.006 1861107.315 2865889.858 3456308.997 2446547.972 3372154.357 2366787.156 2222967.089 2076739.362 5029487.173 1991934.173 2957098.044 6207468.053 7307516.872 1523531.235 1385013.356 881994.8058 0 233164.8845 209082.926 721574.1543 923793.8356 2321493.995 637387.9603 2172636.776 1303653.103 1253934.201 2074092.982 2184148.441 1792415.131 1793936.265 953711.9766 3551112.168 2480029.249 1601665.068 2431331.92 1405155.075 1939934.185 2062467.651 1757619.311 650974.1258 806054.3131 2486636.511 1628717.318 2886388.826 3403643.354 1861671.116 3248860.339 3961676.689 3002878.374 3900826.674 2404208.761 3988004.183 2623843.99 4342242.541 2551338.357 2254857.147 2992955.902 4280439.011 4710651.788 4364976.537 4479286.469 396003.2502 304659.6351 151385.2829 228603.9385 140008.2564 0 684351.5273 846030.1861 2587919.998 624144.7542 923180.901 887863.5952 2474419.3 2824994.986 2244680.596 2363979.577 1307032.12 1793285.023 4050561.937 3960789.754 2569811.994 2509823.418 1878695.602 2792296.56 2312705.916 913196.7121 849514.5975 4019469.409 3903772.49 2627057.043 760698.6455 2491425.954 4032673.685 4739217.007 3088622.091 1848175.257 4545861.975 2908271.278 2924444.794 2642447.175 2437065.663 2450578.317 4674563.372 2975413.445 3183905.687 285344.6992 230997.3658 305660.5851 359319.5101 C03506;C05905;C08575 Indoleglycerol phosphate;1-C-(Indol-3-yl)glycerol 3-phosphate;(3-Indolyl)-glycerol phosphate;C1-(3-Indolyl)-glycerol 3-phosphate;(1S2R)-1-C-(Indol-3-yl)glycerol 3-phosphate;Indole-3-glycerol phosphate;Cyanidin;33457-Pentahydroxyflavylium chloride;Chlorure de 33457-pentahydroxyflavylium;33457-Pentahydroxyflavyliumchlorid;2-(34-Dihydroxyphenyl)-357-trihydroxy-1-benzopyrylium chloride;33457-Pentahydroxy-2-phenylbenzopyrylium chloride;Cyanidin chloride;Cyanidine;Cyanidol;Cyanidol chloride;IdB 1027;Aurantinidin M+H;M+H;M+H Multiple NA;InChIKey=COAWNPJQKJEHPG-UHFFFAOYSA-N;NA 288.0606 112.9 3;3;3 288.0746_88.7 0 0 0 0 213831.4935 152221.5876 267620.1528 272826.5349 851812.0594 0 515618.0312 1650646.547 760538.2065 373032.9833 466362.7923 626165.7829 508578.5938 0 399185.5723 260960.5775 341642.3045 225392.2046 394087.0913 487889.9926 227500.5337 0 272108.6145 570869.6643 0 218461.1414 416502.1088 418618.7987 740586.6135 317138.361 413925.1042 1140189.529 1164459.371 474117.3106 357279.2763 273222.4874 280055.2723 266783.1311 167504.7262 170040.4002 208182.7803 211946.6961 0 0 0 0 0 0 0 0 291222.4126 0 139339.5381 336547.1583 505805.2884 632023.4437 0 0 249967.6212 241166.3893 269658.1001 0 0 0 471311.2534 255994.6456 365691.3949 399673.3231 0 0 601095.0387 299790.1766 347423.04 0 754677.9993 665647.8953 181231.6291 267221.9134 691611.2165 892426.0848 0 0 555612.11 351954.5164 217782.7191 583217.8271 0 654788.5932 0 326941.9847 0 0 0 0 0 0 0 0 231469.0185 167972.5385 958790.6857 0 216579.5158 0 0 1285760.493 439203.2429 0 768077.0479 0 572159.1937 0 0 320684.2264 355938.8289 0 0 0 0 0 621426.5678 302394.2012 0 260415.5868 0 818500.5579 702115.3537 0 431464.3221 0 367038.7928 0 195854.608 0 0 0 216496.5449 0 0 0 0 0 0 0 0 0 0 0 0 368718.8144 0 420213.9732 0 0 0 886666.0159 0 0 0 0 0 648735.1739 0 0 0 0 785864.6421 0 0 823277.4258 613141.358 1280129.263 537188.4492 0 0 744212.4916 490003.8741 424787.512 108349.9282 393499.3885 0 0 0 0 0 0 0 C18380 Calcium levulinate anhydrous M+NH4 Unique NA 288.0746 88.7 4 288.1052_88.6 0 0 0 0 667963.8166 646190.4232 121109.9814 101332.9075 5205995.746 395403.3356 286627.1477 627863.8248 758470.4939 391677.5356 290397.9863 344060.784 306253.4302 255446.8959 405467.7569 0 276818.1009 275883.4046 138014.1804 430141.9843 615228.9302 636774.4402 2091622.554 595639.3804 278922.8638 670345.5959 279852.8807 344306.2149 489950.6149 104556.0304 0 561876.2551 503738.9645 0 0 409497.0115 0 340144.0673 209211.7168 134018.4999 566883.2559 715797.3382 0 0 0 0 0 0 0 0 126919.4676 0 0 0 0 0 0 0 594077.2104 0 0 0 0 0 554126.9124 543269.2182 0 1044357.486 0 0 1019679.178 654350.4598 226060.6223 0 0 486647.1256 696729.5415 0 443545.4255 1054227.949 0 751165.3604 294348.3665 0 31722.93745 614496.5518 0 377959.6724 300641.9612 460296.4195 0 0 0 0 0 0 56445.88573 0 1038919.72 145357.594 772387.2222 0 197652.8079 0 0 3504365.558 0 1034019.404 1145216.545 0 0 0 0 266711.2403 0 0 0 0 0 0 991872.0921 299149.6738 0 0 0 0 0 0 841896.4672 0 1441838.473 0 0 0 0 0 278410.7026 0 0 0 0 0 0 0 0 0 269045.7177 0 0 310231.2631 0 295891.3863 0 0 0 460720.6433 0 0 0 0 0 258525.5256 0 0 0 0 610502.41 0 0 511462.4359 521166.9353 1000985.697 264084.2671 1172933.3 0 184280.7728 4319358.599 324805.4476 1005322.531 199973.8837 422631.0593 0 80508.1499 0 0 0 0 C08344 Volkenin M+H Unique NA 288.1052 88.6 3 288.1187_101 364906.7432 620536.2131 343911.9961 670333.5472 1654301.168 1709512.29 115802.8315 176028.4547 2277817.308 1151438.891 929086.4385 2548622.268 1543371.672 446819.8595 484592.4732 1067759.545 719239.0867 176126.671 534716.323 293102.2968 1145314.283 576994.7586 538672.7994 816306.2901 1411503.077 1508237.819 1231294.934 618172.8385 942882.8575 800729.8491 1197305.908 563019.2673 1152734.965 1371662.689 676127.1204 2914626.657 826622.8077 624275.5673 324911.3017 1266542.223 540269.9441 1112931.438 731000.3115 866385.4313 1368473.156 1644992.022 427874.8131 0 1132174.82 1309508.25 676885.1428 546344.969 303993.502 492038.7481 946862.2293 0 618078.7339 507421.8692 324909.9738 1238949.748 190430.2658 548184.2552 2478329.497 740149.0027 295582.093 183633.5076 208677.0214 1429457.169 2083879.264 825166.9762 256526.7761 1289705.607 414617.7799 350490.1018 1439621.055 1351753.604 965806.9307 568578.2693 0 833932.8338 500590.3873 488361.2441 502858.6444 1677088.772 458135.3558 2105574.08 1383372.446 911088.2995 630307.3429 1172387.673 1276047.451 1015452.166 1357843.068 1502776.471 0 0 0 552539.7743 375426.5087 0 363906.3481 371581.0226 926152.001 882307.4897 1178043.517 0 1754551.085 0 923028.918 2798578.185 1440293.34 230637.0047 1491429.037 514853.0676 1143403.51 726934.4554 733654.631 972361.8474 871398.986 1089856.529 334024.8944 270114.8942 1111208.952 748841.0024 989213.7322 1783532.431 217141.6733 1187043.808 2448864.76 1508433.689 848512.6099 791730.8182 939722.7341 346095.2518 1737236.187 358998.5621 682146.245 270426.3189 0 413969.9278 940751.653 995053.4359 283610.6184 0 0 651313.9346 0 0 307282.8465 269597.3882 1529160.822 0 465391.5885 0 842511.4211 848993.7869 468514.5049 2099905.25 706963.2468 1188885.735 1325278.401 886195.5994 1076308.472 400608.9266 467052.2319 1522053.873 0 0 269631.2057 716118.5117 501315.5179 607161.7911 912139.421 814228.7183 1477522.559 2720182.948 888895.3256 475152.5443 766272.3979 585254.901 996876.4419 998456.6035 868356.6243 1331271.075 1682383.23 817404.5335 918025.92 0 0 0 1244520.123 C17365 Clavamycin E M+H Unique NA 288.1187 101 3 288.1433_96.1 0 0 0 0 897150.6736 0 195598.0016 290823.914 899735.6863 0 401677.7582 0 0 0 0 0 281072.3969 0 0 0 316228.8301 2470941.585 196562.7805 7446701.804 504881.965 557290.0956 0 0 689758.1483 0 994148.6935 0 0 442144.1934 768034.2518 0 520697.8334 0 0 1200104.646 1255937.277 858318.0422 0 1034958.285 700767.41 622765.683 0 0 0 0 0 0 0 0 200370.9278 0 0 0 0 188467.1331 0 256722.7251 545337.3691 1681939.105 0 0 0 1298180.005 125557.38 778538.2375 606840.5814 0 294377.0371 472151.671 0 1027932.358 3410275.533 0 0 5000139.816 5208475.075 360190.3627 0 287130.2369 835706.4187 0 0 320748.2028 4378091.71 459142.6434 0 659113.4102 1204355.205 1836826.139 0 0 0 0 0 0 138678.5115 203684.6789 6596028.396 2614723.461 0 280064.0166 2575433.478 277710.7907 0 2903783.519 0 738252.8445 0 0 0 2101380.193 0 0 167673.4144 1245160.98 252745.4192 445519.4104 663774.0368 3091158.283 0 669965.9767 331483.362 2173819.463 700964.7454 0 477475.9467 743643.8609 126876.5683 185401.597 658489.4705 186863.5868 128527.8183 1585861.493 664435.1031 4961094.111 1362070.331 1626948.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114424.9422 0 0 0 1247857.737 97891.33108 0 3923887.75 2378394.749 0 0 2503195.528 0 1217011.031 0 3202872.171 2092248.868 3171948.425 0 362503.7999 0 0 0 0 C08849 Asclepin M+2H Unique NA 288.1433 96.1 4 288.2025_66.2 0 0 5803276.11 5885810.469 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3930963.215 5126120.168 842649.9444 1286199.115 4289806.062 3297372.791 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3798384.457 4322533.594 0 1481987.618 3657878.783 2962934.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3231072.745 6295356.744 0 387558.3771 4430613.992 4190365.049 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6418583.188 4011490.846 400462.3642 0 - - - - - 288.2025 66.2 4 288.2169_22.9 45660917.81 42564466.32 50437299.02 41283311.34 0 0 0 0 8194934.613 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9125125.002 0 0 0 0 0 0 0 0 0 0 0 42108322.41 43010967.99 38909947.69 32151727.89 52236183.68 53456245.46 0 1721583.189 0 0 0 2287317.322 6763529.228 0 0 0 0 0 0 0 0 0 0 0 0 0 1510083.895 1530801.697 0 0 0 0 0 0 1621848.922 0 0 0 0 0 0 0 1754808.371 1483397.546 0 0 2534272.865 2921065.691 44673912 59417978.54 31348826.02 26711509.94 56301141.29 49324287.13 1094535.825 948015.7704 0 0 876755.1516 0 0 0 0 0 0 0 0 0 0 0 970076.8527 0 0 0 0 754736.0208 0 4431433.63 0 0 0 0 855670.682 0 0 0 0 0 0 934348.2625 0 0 0 0 0 0 53085094.7 52397577.43 28173447.23 27770730.07 46033375.73 54917193.84 1015634.138 0 0 0 2828684.918 0 0 0 0 0 0 0 0 0 5738789.813 3834987.131 5026148.124 0 0 0 0 0 0 0 662017.4929 0 0 0 0 0 0 0 0 0 605858.4427 527888.3419 0 581306.5575 911446.7213 55334314.5 54402234.78 25825190.83 45586818.97 C02838 L-Octanoylcarnitine M+H Unique InChIKey=CXTATJFJDMJMIY-CYBMUJFWSA-N 288.2169 22.9 3 288.2532_13.5 1386917.078 5829597.736 0 31313395.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2279525.291 1088755.603 0 0 0 0 0 33406680.46 0 5278795.542 9804687.538 175753.1491 0 0 171472.7615 286721.4414 0 686758.9546 279193.9969 3802719.84 536323.2712 302301.5249 318025.3133 1812843.353 0 853972.4341 727650.2125 538125.0091 0 2375130.326 361021.4849 220500.917 399396.3576 251965.8107 332827.685 0 384111.696 344420.4768 494895.7049 0 0 310822.497 594848.3508 0 0 160628.4754 416927.5701 0 0 0 98391.36586 0 0 147115.8286 115953.0768 0 0 8915516.041 15582017 0 0 0 0 0 235715.7955 15022181.51 0 0 0 122593.9319 0 331304.9065 0 0 458056.0645 260762.5848 0 0 0 0 0 0 0 0 0 241091.6527 0 0 0 0 0 0 1490212.648 0 0 12318062.38 0 0 0 0 0 0 0 0 0 14939597.53 15884775.24 0 0 0 0 95703.8724 322583.197 0 107838.6255 0 0 0 0 0 0 0 0 11599548.57 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14611899.86 0 - - - - - 288.2532 13.5 4 288.2892_25.6 39239786.39 26478104.74 16316540.52 17398819.14 16731753.01 16821294.06 28390097.05 33493163.86 32007685.79 32667631.58 33448005.03 32197860.48 27032176.55 25704697.93 37928660.13 36109611.97 33460485.9 34706017.54 27551232.7 35688878.51 36769757.05 27822830.82 42666951.61 28208241.52 16308587.56 16702289.28 35614201.91 20705462.67 32672676 8202547.264 30296632 31082859.98 37339353.66 34465476.06 28472062.88 9043438.555 33915340.47 32108834.54 37364738.74 29797626.02 29202309.37 36369910.88 30455591.03 31690630.19 15698540.17 15854672.28 14191140.92 14104121.94 25724692.09 21410571.54 10534026.61 11815223.57 13880593.98 15105285.27 33286633.65 40416793.53 37671637.7 27592142.39 25965494.2 31963811.32 31682969.49 29589524.24 29280783.93 34983020.02 28570786.64 30174049.91 34219823.56 39019994.03 30081477.03 36999614.26 25618388.62 31053908.84 13666823.15 13608002.3 29846198.71 34948225.23 34110916.51 40167981.1 31663227.68 30479536.68 36637658.34 35043072.42 25762453.03 31319680.16 28977292.51 32086183.47 30342059.69 33784331.89 32407029.56 30926095.37 35156104.91 38078865.04 14039510.55 13503145.47 13542656.46 13754794.85 21348084.92 29902558.97 13844112.85 14400618.7 12402701.1 12929163.92 30662694.88 27784951.73 38774911.05 33898418.94 24466999.93 24087931.27 19640447.01 37064173.63 30340537.13 28377919.98 26547975.41 26472283.6 28766713.55 35226125.85 33081437.52 25107462.44 27833728.15 33708101.99 13220066.73 13903627.89 34928746.4 34564740.07 36784450.91 31699984.31 37386121.01 26898928.55 36649523.07 37178913.71 34405855.95 38346271.16 26796871.67 27612272.82 34512194.31 30712193.41 38031818.6 32734099.79 35697413.58 32401954.36 12578762.31 11519316.18 12764368.9 14810429.76 29038519.48 27131113.96 17809473.72 16603897.71 17414848.42 17749540 32190786.84 33299672.15 32280571.54 36697396.06 30168999.27 32684903.03 14393862.37 13244731.93 31119256.01 34237817.98 30219897.85 27292337.16 32858999.61 32932007.16 20067912.43 33636314.5 29270532.73 18081516.11 17390487.52 27346885.02 32857703.26 23827665.79 29993776.1 26954931.71 29621207.34 35085347.9 26843877.23 23105256.5 31462719.96 28163732.46 33347466.51 25402456.02 29882866.12 43809858.7 38127897.21 16374714.27 16869176.05 18508132.41 17601194.33 28292196.76 53076531 - - - - - 288.2892 25.6 4 288.7688_58.7 6693801.329 38365052.84 34558530.94 35002927.65 5439987.136 4952690.677 6998699.86 6754238.44 4089740.715 4003969.3 4519305.702 5872185.662 5032054.184 2854267.508 6432641.574 4880335.801 6145823.388 7522689.14 5307397.09 4929466.396 4571972.035 4522183.295 9305560.94 6178343.699 7784494.917 5190287.347 5104283.365 4015522.103 3893164.102 4974436.603 3970505.637 5519347.452 3825128.487 3983765.534 8308842.779 3025456.86 4242842.384 5019055.885 6112471.383 6428164.716 5195288.681 4467478.719 3337718.775 3855182.426 4820035.232 4314216.263 39282067.41 41034407.69 34308911.87 37482561.45 38390661.15 37980190.48 8756663.331 8019064.546 6461571.437 7437428.765 7165506.806 8303099.911 7567358.491 2896031.973 8701738.562 6526030.968 6808275.498 4402191.799 5827939.99 7313479.034 4948448.22 6388818.294 4817344.236 5555209.864 6547983.426 5340600.091 6623217.78 6917985.07 4440423.917 4074993.884 6528074.833 3648632.185 3408775.85 5136632.446 4492447.213 5317993.248 1587651.847 4447374.584 3764947.053 2361330.185 4919271.345 3967070.058 5682763.443 3147306.974 4881524.563 5394934.822 3965760.923 3920261.852 37397293.19 36542030.04 36653386.85 34201213.98 39384736.29 38537662.04 7480248.879 7869967.281 3851122.837 5552635.374 4350017.841 5699292.346 4623236.003 4847949.337 2052831.86 4601968.132 8078836.178 6347933.329 4620020.594 3615032.305 6127456.367 6062532.202 5322602.722 5584002.846 4703567.248 5356292.781 7423620.566 7990500.885 3877195.018 5364094.866 7639281.03 4431465.46 6596758.746 5858926.908 9415811.762 4942107.118 3822058.105 5662404.985 4231134.772 3154975.705 2302309.831 5372297.745 3830992.582 4567972.34 4094891.142 4418682.174 5625566.374 5115862.805 39251689.62 37589417.67 34693070.53 27018995.16 39630856.38 40072180.13 6612240.381 6815560.569 4088673.231 4773837.697 7750749.276 5825098.444 4146691.577 4703851.388 4864804.766 5094263.769 7350634.455 4960131.095 3269678.121 3373424.353 3034561.817 4107834.377 3837349.709 4293660.469 5098356.661 6826812.223 6778811.989 3700389.935 4884199.101 4709326.665 7689699.48 4503739.402 3953684.086 11247044.44 4737352.694 5638625.502 10672671.17 3718760.349 3978266.554 3595349.694 5546356.361 4558712.032 3238422.804 4966336.327 4923287.938 38047323.11 39096273.06 32876000.45 5520768.888 - - - - - 288.7688 58.7 4 288.834_73.4 0 0 0 0 0 0 0 0 3335469.775 0 0 0 239920.3729 0 0 0 0 0 0 0 620825.6693 0 0 0 0 0 0 0 0 0 0 504259.8397 0 0 0 0 0 0 174057.8202 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 733261.0665 0 0 0 0 0 0 678104.1969 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181052.608 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1523199.091 0 1565539.577 2024620.332 506372.0826 259520.8673 406225.6451 0 0 0 208515.5584 168063.9227 110705.941 0 0 0 0 0 0 0 910972.7085 0 257957.8577 0 0 0 298328.8881 293165.5095 0 478134.8331 279876.1421 177210.4232 0 0 0 0 0 0 391772.2013 463290.242 408746.8844 530834.2567 471129.2479 475964.6098 1351820.665 489544.4411 366089.1146 3964178.824 470683.7293 452618.1621 806465.5849 1067216.38 392859.0546 621837.1596 0 876527.4162 557457.1756 548194.2073 517265.4573 510944.3969 531974.1479 350576.1568 0 396026.6918 0 0 0 562838.616 0 0 0 418594.9671 383083.1035 415306.1912 645613.4267 450139.8057 416779.5848 0 0 0 0 - - - - - 288.834 73.4 4 288.8858_51 0 0 0 0 2844119.98 1861092.686 177886.7657 877878.5871 1843987.571 1008922.317 1277096.115 1584518.5 2277728.16 1443945.511 707686.8229 817787.0096 605616.0968 0 879057.9575 0 1115381.606 1837112.901 233853.8989 1414377.682 3257941.322 2579868.181 591280.8705 2198984.297 1068782.847 2098277.512 748234.9961 1331717.184 1566175.023 1165634.67 850076.4622 2067581.259 1989923.365 1231855.04 0 1017290.976 581810.6027 2539875.952 801208.7899 1194814.142 2845974.17 3459133.678 0 0 0 0 0 0 1213280.395 1618975.751 872293.1454 961229.034 1124660.63 1244854.84 1090434.294 1617530.265 600099.1501 1523353.574 2175871.105 1657944.857 2357286.891 858423.4539 482715.5049 653357.1023 1495124.413 2120448.593 0 3323551.238 130969.3542 1163812.562 1316923.06 2508461.82 859093.6114 109304.8019 1029304.437 1195738.901 721039.9496 924540.3584 1835371.188 2725716.966 0 2592465.08 1261684.597 1542472.628 0 1513031.559 523103.193 2140514.184 2711708.474 2457891.224 0 0 0 0 0 0 865430.1975 799841.6334 1110177.268 1112643.272 1264757.947 787670.9752 981217.6215 1024628.696 2154231.175 3380179.737 2346378.782 1235763.576 1977014.667 924303.3174 1121393.878 949456.6695 974720.0015 932124.9667 4793907.678 745171.2385 786343.7426 490638.3643 2665446.335 882893.7694 2195686.637 1230353.742 845162.6735 1028756.678 2140813.634 1741313.173 1442230.719 994313.2316 1879667.554 732173.062 2082339.591 850376.3055 761276.8795 779704.3767 1536856.632 1081782.714 1594885.683 1656729.594 0 0 0 0 0 0 884759.1862 818421.341 1115007.623 4419780.107 696367.9099 905778.617 1190413.411 1142967.442 1236421.289 503002.61 1095225.125 1238864.125 1986733.663 2042297.262 1172584.129 927936.3724 2511064.804 1664077.407 797006.6915 770236.9991 640256.0535 1537329.471 1265248.065 2041326.701 488029.7891 1132535.824 1289575.71 2652039.825 1345804.055 1144498.882 3327881.078 1206810.65 1069732.596 1223740.895 987801.8864 1126277.8 1629906.632 1686971.431 1485524.263 0 0 0 0 C18936 Chlorquinox;5678-Tetrachloroquinoxaline M+Na Unique NA 288.8858 51 4 288.8971_69.5 1433635.513 0 619222.7604 447079.7178 819622.3369 500992.1925 965699.9434 1632332.736 562035.675 4068385.892 3323745.852 2896295.96 957048.6096 1717108.018 645221.9307 1425208.672 925407.1121 450577.7388 832021.8788 1823850.536 2189591.312 2214167.256 337688.1916 533197.6251 404492.1977 466126.9331 1401386.535 2138339.476 917640.7644 1150515.705 635066.2288 1328794.958 343157.9572 371208.9321 690254.7928 832742.9585 985467.968 567452.9689 618924.1587 588794.8731 1298177.199 877117.761 1205968.791 997042.8392 888452.1821 331870.0574 648682.897 1113780.669 0 0 3817185.695 5584496.369 712806.0167 657944.8698 916833.4616 1075727.941 1389293.377 1098960.838 802907.0289 1639809.091 987691.0704 818157.2871 814389.4639 1840278.863 763939.2353 765388.3764 1015768.11 1114367.585 1156301.932 933938.553 771526.5765 758037.3143 635963.0447 627910.1689 883244.4596 1253347.191 687581.1833 1082443.494 1035538.857 851104.5988 991852.2239 1016359.51 995273.6355 1301384.9 886164.0942 1095723.449 924580.9445 730561.7888 940103.4434 1110441.025 789255.0965 841313.7651 770851.4532 750779.2466 0 3000615.579 0 0 1244468.045 2551184.57 438457.6974 354430.3059 1333357.418 509385.3302 1797035.972 701531.6725 1017215.901 558468.2384 1209071.29 667226.1244 2733201.411 1493534.814 839665.7995 1689392.79 736243.2876 717196.6776 623589.48 1226438.187 1642043.456 1046967.055 345434.5185 316036.0996 1181460.834 517595.3854 1119499.418 1141081.704 1004253.434 578129.4937 1024339.238 1015368.797 1018044.933 625721.2007 937327.3322 704278.5664 2023777.231 1008291.4 1661466.563 1020398.961 3678018.88 708375.6734 544115.4269 400417.2819 1966214.964 469862.1621 0 0 653740.5683 872364.4019 340942.9704 292565.2492 644424.6871 376864.7646 594888.6104 655436.6875 1017690.007 445745.0892 1910027.559 1614669.578 737020.1869 902682.327 668832.1558 1228389.139 2476830.137 3579229.335 4433772.604 659860.7731 720391.5428 290174.776 328434.7093 661729.1415 693169.9832 802207.0429 437549.24 1126707.699 1950659.422 628760.3091 759425.3614 964005.1136 3663773.832 937637.7947 1270109.304 675529.6839 1271024.945 1221795.867 872724.1473 508121.9751 1011976.524 1271481.117 512934.6516 0 2920220.673 - - - - - 288.8971 69.5 4 288.9199_279.2 0 0 0 0 0 0 0 164303.2829 677531.4075 250728.7076 508005.3238 156833.6245 460075.6235 332844.5332 0 469084.5403 0 655540.1962 635611.0562 0 838049.7093 568363.8664 926157.8619 213284.2828 695962.6279 389631.2507 808069.7553 374962.8239 0 324368.6424 244356.7131 780052.3355 482977.2587 594816.0899 719454.6769 143901.747 74290.6325 506656.3855 782566.3764 330307.3102 450022.2158 284583.3128 510000.4425 295271.0668 312668.3336 0 0 0 661666.5903 0 1427350.77 975300.5856 0 0 0 439005.1275 774646.2661 446136.7157 669779.7879 629046.9139 0 558363.5442 366683.692 1249829.19 0 501291.8857 437340.7622 0 0 429997.896 0 0 0 369531.5375 0 0 0 0 0 0 0 223183.309 0 0 0 194865.7367 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185269.8886 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147313.5728 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 476097.2573 0 0 0 0 0 0 0 438129.5532 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C07280 Rhodanine;2-Thioxo-4-thiazolidinone 2M+Na Unique NA 288.9199 279.2 4 288.9219_16.2 2197086.866 1478823.097 1596654.587 1923535.668 1830371.139 1765225.539 1728972.192 1651245.151 1675895.41 1708096.269 1707510.413 1746930.721 1623814.968 1772578.926 1695598.016 1627804.824 1561088.271 1654408.257 1592012.388 1601110.816 1821735.551 1732684.538 1758634.664 1793833.215 1846239.667 2019914.051 1886590.15 1776820.277 1807516.347 1756851.723 1725588.747 1955312.552 1985576.297 1754855.831 1988337.912 2068922.927 1992576.372 1930247.633 1856576.614 1840481.324 1705146.755 1682581.037 1662249.857 1713329.141 2037795.815 2040314.288 2109305.528 2213985.46 2104931.525 2011403.643 1976589.423 1520764.132 2004495.658 1891628.413 1729265.764 1809047.297 2293903.219 1906841.151 1971007.846 2085918.848 2060064.889 2075049.779 1970445.786 1469361.844 1557960.993 1639365.218 1724773.952 1724695.072 1813094.133 1749631.868 1744571.4 1808161.743 1926855.727 1389724.605 1835470.462 1749139.893 1680555.595 1701874.041 1760518.526 1593744.595 1601263.563 1659994.35 1643999.4 1761979.059 1806041.304 1888711.746 1827074.735 1903973.681 1851529.176 1883212.348 1890618.629 1853840.633 1930136.016 1825512.784 1743287.868 1947432.088 1993799.193 2165871.997 1977361.437 1980188.303 1719259.115 1864153.061 1830470.6 1793849.492 1855683.642 1958522.717 1990729.667 1877722.098 1878902.986 1827640.94 1704684.448 1678581.149 1708722.942 1710028.386 1736513.736 1686851.758 1931333.544 1873059.625 1898539.744 1954648.701 2100831.724 1885614.248 2020655.881 2015798.59 1910297.526 1699727.352 1874017.35 1746342.096 1673135.809 1547433.492 1542241.656 1659944.434 1808374.258 1718072.638 1778721.907 1761938.763 1844822.903 1934123.283 1730572.567 1858441.842 2041562.553 1906681.405 1891271.173 1999909.695 1823421.201 1748610.328 1650237.889 1851051.57 1646464.454 1810946.987 1697601.26 1686722.476 1800773.636 1817404.826 1869063.322 1708315.097 1893453.126 1772406.325 1680997.688 1841020.917 1850964.11 1824552.755 1839750.447 1468563.348 1605667.48 1773991.727 1833090.836 1756652.802 1952704.906 2684901.532 1835999.645 1736863.466 1734144.153 1932819.67 1932543.098 1905346.138 1914497.589 1838575.108 1573174.21 1865497.03 1966306.838 1897450.197 1771034.585 1708204.622 1766645.096 2082284.418 2121571.941 2041403.82 2153831.601 2033514.016 2023277.372 C07280;C18945 Rhodanine;2-Thioxo-4-thiazolidinone;Thicyofen 2M+Na;M+2Na-H Multiple NA;NA 288.9219 16.2 4;4 288.9221_71.8 1325021.181 30564.76214 375926.5021 112033.6902 175532.0275 239156.3533 466455.3033 698903.6212 853324.5989 127620.3673 378006.2415 299079.6781 255456.2024 513135.966 563941.7861 412380.3609 451215.7023 426674.1187 676093.843 498797.3042 253016.8023 463970.7132 543054.2975 302295.316 436569.8632 854748.2258 545201.9649 512428.9432 814422.3305 13280.88725 419278.409 274916.4889 450337.6441 371077.5901 1182875.285 521185.2141 1127257.305 341357.7513 324521.6289 642686.4457 727453.0972 651349.1905 644984.2696 413463.49 1123326.923 788209.0042 0 78157.37551 146972.5411 335576.2286 527189.5701 388506.8274 488001.5092 602814.0622 1061436.003 305581.6292 664120.6034 356703.2786 724346.4309 338406.1868 631317.9558 448559.5654 0 665139.969 365603.6931 388088.3453 276041.9374 247092.1741 754099.7457 758657.5861 193979.9956 339596.4509 475986.5796 400201.8702 401655.6027 644464.5401 809178.3521 210540.7151 240719.6329 556804.5777 261864.4848 911639.6561 459178.2764 1181049.598 529287.1846 1307977.867 285910.7766 747866.8812 307079.7296 120517.2049 309376.4517 744639.5292 333570.6364 1782654.953 148139.2186 0 786928.1376 400952.5713 0 0 461420.7204 530624.3941 625959.6349 618356.6588 1266401.839 1405460.898 452232.1766 443695.8415 284103.8784 0 616270.8822 400003.8136 252669.2032 223544.3306 329910.9901 432539.2464 406110.137 245740.2921 477703.0904 806719.8214 415030.9425 436915.4531 282333.0298 261106.192 1015620.855 435674.6172 471455.1985 191907.9823 1202250.92 102152.0325 940397.7859 267576.6197 754577.8898 504874.317 1457316.712 285851.3807 230296.902 609467.1474 420698.155 646187.5452 342480.2902 432116.0309 500583.5482 705166.741 544850.2947 309586.2189 463264.5993 227784.1373 410383.2409 429890.1086 727207.4876 430413.2496 376891.7383 415165.1294 342882.214 387325.3041 469355.559 371168.1473 377939.4828 410289.8751 332863.7968 368375.9496 905898.1482 384121.3706 978886.3044 383888.5655 445201.3665 441527.9225 430144.3658 629694.8449 477138.0728 454711.7568 392704.6849 416089.7676 1206647.634 233577.6916 675934.7998 353789.6783 1890272.177 525323.839 384474.1129 291815.7598 661212.5021 578595.2372 417475.3841 412869.7449 777829.784 514354.6997 253628.4212 418898.542 561246.2649 C07280;C18945 Rhodanine;2-Thioxo-4-thiazolidinone;Thicyofen 2M+Na;M+2Na-H Multiple NA;NA 288.9221 71.8 4;4 288.9294_58 3168508.59 9920252.67 8182923.579 8230029.569 1515959.983 1569170.023 0 0 925838.986 0 0 6474113.183 877384.1374 0 0 0 1784216.855 0 0 0 0 3808554.81 474492.6955 528867.798 3280208.265 0 341331.2692 1296709.903 0 0 59186.79533 3026767.805 535974.7047 1372391.332 0 721217.6472 0 0 0 1311435.525 0 0 0 0 0 0 8190530.391 8442453.696 9258699.441 10934488.69 8596093.051 8346899.941 1254141.075 749372.1454 0 0 873980.9472 3245741.066 0 610961.6927 0 496069.4981 2442309.446 0 0 0 979860.395 3848505.119 2862659.016 0 621521.6396 0 681043.5977 1491637.992 0 995946.7855 717494.1421 624311.0563 0 0 689126.5956 0 0 0 0 0 0 2443592.656 0 0 6327205.409 0 607863.3803 0 7146063.784 7198769.625 7957410.006 8244733.899 8182424.341 7994703.228 293994.2583 202272.6136 1891608.025 1193600.886 879572.5856 0 0 0 0 2214550.12 4163840.918 0 0 0 2531036.515 0 0 0 0 5795108.479 528046.2494 207351.062 0 0 358221.4 2529228.883 0 314377.439 820928.8192 1168888.286 0 4323000.741 3699769.591 0 0 0 1724465.445 0 0 0 1988744.558 7442799.866 7357013.516 7147047.148 7538384.078 7109757.003 7792494.945 7653834.653 39931.36672 401492.0304 0 0 820334.9597 3062437.271 404236.9751 4584461.194 0 0 5050318.936 6065634.45 0 0 0 0 0 612261.811 0 109587.721 93343.57718 0 0 3945175.859 781591.5066 4121751.521 0 0 0 762130.3045 0 0 791316.6965 0 0 1523355.422 0 1622116.617 0 7705476.873 7766943.228 7674071.954 4330536.801 - - - - - 288.9294 58 4 288.9387_181.3 947765.6701 4868114.313 4515468.992 4934976.392 1303146.319 1264862.263 1543616.966 3706742.812 1223128.699 1431469.703 2082486.017 1556420.087 2100125.437 1457811.208 2987137.556 1953422.851 2561396.221 3262974.395 2742507.137 3052362.233 1798085.952 1607163.879 1888572.282 1882969.09 1859810.518 1863457.924 3292921.739 2212107.333 2705463.181 1823434.655 2045878.52 2083610.149 1935823.492 2880297.089 2448409.473 2798517.062 2104000.26 2017356.824 2238879.576 2687068.014 2643569.634 2085406.592 2135385.3 1874864.614 2565732.505 2482143.083 6432121.891 5316053.647 6401340.484 3772355.544 2641980.996 3206692.599 2327084.125 2540901.972 3048632.722 2541672.287 3124806.576 3611737.867 2688082.808 3456651.647 3053287.527 2488912.66 2468515.764 2770931.409 2627624.776 4458630.099 4007543.466 3082969.98 3282378.439 1878289.449 2301291.858 1660442.163 1602138.735 97542.60283 1326060.496 3113096.772 3013607.434 3209415.286 3259994.675 2393789.812 3225143.135 2935920.483 1764644.856 2799196.501 2805705.569 2553253.283 2654548.78 2913960.487 3275620.458 2521904.714 2880784.398 2558103.04 1062482.789 2069986.528 4448955.269 4620460.849 3310833.261 5758054.2 3740589.323 5462907.041 3551211.568 3669405.394 1873183.699 2864696.687 3137094.347 2955773.526 2525046.448 2674802.158 2455640.047 1686279.79 1978752.055 2602757.777 1562302.903 1968636.269 2770495.196 3278727.182 2682517.564 2165082.926 2357865.581 2002968.374 3372839.975 1800411.463 2257693.601 3073005.481 4391812.735 1680219.708 2433404.096 2092378.78 2211225.204 3684365.663 0 2360335.485 3011915.119 3226692.182 2571952.059 2428241.021 2677793.495 2348417.084 2268178.152 2310343.568 1926261.922 1694962.086 5334756.904 5554542.225 5010728.847 5437190.603 5205085.462 2716312.302 3266530.395 3236880.981 2280956.632 3688932.335 2956008.224 2949054.554 2154688.978 2370206.052 2289412.466 1867281.438 2798324.06 1598103.881 2079435.833 2123290.404 1472329.474 1231306.641 748932.5158 2455645.882 2547818.541 4392783.049 4027909.662 1934576.107 2418471.453 2198233.775 3270076.172 2088510.468 2074260.47 3697455.804 2172139.481 2636872.53 2511600.714 2763548.235 2040034.69 2698127.159 2461381.754 2106931.025 1909844.597 2727185.796 3135748.03 4143791.09 6166215.629 4883844.872 2982606.042 C03987 3-Iodo-4-hydroxyphenylpyruvate M+H-H2O Unique NA 288.9387 181.3 4 288.9391_271.9 342404.3364 133453.0117 253474.1167 0 392483.1025 289653.3636 275376.0607 299966.1477 369790.6385 381411.5371 419831.3718 594682.1303 454296.0621 467348.0121 278592.2438 331680.423 315335.9565 466319.2514 394795.6046 386720.3282 294266.315 333411.1837 368698.4005 584011.5163 400823.8051 234766.1253 435130.4717 364536.4861 533028.8014 660221.234 360366.2687 274158.2073 456362.1544 439195.4292 431875.4523 438908.844 306724.2032 361759.8231 357135.8904 229397.6066 488682.2762 306226.027 360521.8819 475225.0893 491104.3235 374468.6743 0 311446.6999 372355.9784 208202.1284 680679.7382 723511.7734 284697.956 325439.239 370443.1767 365231.4465 418807.0155 455482.4245 385315.9722 422424.6472 255561.1663 544162.6392 506989.8798 0 390376.8952 501798.0019 469628.6985 429102.6554 437220.4719 447060.9039 411526.1268 446757.548 362691.7555 455563.9231 406534.5125 509859.3963 342540.7074 462193.868 606118.283 323050.0069 385041.8723 521851.8786 303638.7152 330640.8689 488024.7407 685212.3134 616239.084 301361.2825 276965.3422 370184.7495 372819.8705 153910.138 323694.3333 443901.2664 240274.9569 217014.7726 343449.3818 197845.7135 300738.9004 309086.6832 318709.8382 388548.412 368977.8282 251909.8019 547356.5372 462449.692 335040.8424 529384.4145 364088.6382 411242.848 441167.2893 469892.5886 608831.5293 490975.1342 586947.5807 433820.3715 444558.9341 680703.4311 512718.867 415911.8397 476370.5628 399197.7103 482528.6079 324917.6499 475408.4053 373911.4527 555746.9772 256652.2589 223245.1312 308413.6469 375832.6079 631106.5025 267937.4659 644266.2578 451466.6404 642159.4646 501102.6715 528567.2126 332251.9286 314146.3046 455957.4987 398347.3306 386532.2655 169556.4659 291463.3229 306122.1167 312465.1127 227556.7148 369675.1735 557341.4288 253228.9088 368432.8106 843071.6805 522541.6703 178779.3624 358273.0669 245827.277 247794.2599 320026.2196 128486.2611 620448.0287 439648.0243 728594.2359 102240.8384 31289.4569 496972.7309 507921.0315 594378.9841 644891.4556 324863.0204 435183.4546 224812.5662 629942.3127 491701.2316 417467.0135 479733.2454 444833.1718 386627.3098 329370.5822 408487.1655 611648.9683 379320.8487 365098.8978 361964.8801 305990.5681 468095.6006 425961.8218 231893.9615 159635.7288 411020.7629 665066.166 - - - - - 288.9391 271.9 4 288.9708_192.2 0 0 0 0 1360573.157 1120822.962 0 0 762375.7352 388996.7837 383784.3593 1094661.176 490134.4851 655195.5132 0 539971.0607 471221.3274 0 188695.8379 0 516488.0954 829293.2009 0 266124.6509 1494720.905 1027726.332 0 0 458485.1117 756654.1939 326516.8105 663202.6166 594136.7752 0 480110.5313 0 288045.9033 499009.4701 730686.4698 484053.5208 0 634962.496 355985.684 393907.8457 1304022.743 1100007.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 888488.3561 0 0 0 0 429842.6087 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 753050.259 0 0 0 0 0 0 0 0 0 280848.5558 0 0 0 0 541490.3764 0 0 0 0 1138247.376 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 645923.2295 0 0 0 0 0 1197961.056 0 0 353090.0377 0 0 0 764601.3417 0 0 0 0 0 0 0 0 731862.0044 0 0 369500.3317 535954.5597 0 0 453479.3969 0 926402.2092 0 761766.4534 1312050.052 993695.53 0 0 101765.6976 0 0 0 0 0 0 284320.8532 0 874241.4827 0 0 0 0 948398.0894 0 374344.8713 0 751238.5213 0 0 0 0 0 0 - - - - - 288.9708 192.2 4 288.9972_208.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 405273.9877 0 0 0 570030.5657 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 947741.1584 541158.567 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 408766.2813 0 0 0 793682.2302 235060.0444 0 0 0 0 0 0 0 0 0 0 0 0 0 0 734894.8613 0 0 428626.5483 0 0 713569.3926 778599.5617 0 1050680.82 618051.8475 833227.5225 0 449979.8185 0 516001.8699 0 0 806448.4949 0 0 1026637.39 1060942.228 0 0 0 0 0 645183.3252 0 533837.8144 1405931.018 1255227.989 1024211.494 0 0 0 0 0 0 0 0 0 0 572134.953 0 0 1054752.156 956395.4386 751742.8627 0 0 1263634.946 767902.9548 414194.4914 1065893.662 1401129.067 84251.09787 788482.8382 446404.6512 396790.5917 770685.8773 1169595.767 1291779.315 280507.8699 0 1216219.33 543874.4245 1113211.933 767582.2889 0 946439.8648 994938.5466 576435.1081 595819.8563 0 968206.9076 1221693.351 0 0 0 0 0 - - - - - 288.9972 208.4 4 289.0133_67.5 745905.1954 592252.7587 1387328.321 1301360.817 2990712.503 2678830.669 326762.1278 391905.7337 854240.7621 1346895.58 2744678.493 1248739.997 1454145.768 2444271.138 1716067.647 1423084.235 1302522.004 1509306.855 240286.8123 1264421.322 2370395.174 2475472.486 1782287.25 2919493.015 2947057.066 2248952.293 1651166.598 894580.2937 2601075.91 1944224.911 2107598.546 2185904.09 1615496.934 1520817.045 2698449.499 0 1762171.503 1985185.437 1787082.406 1389561.723 2157665.178 2248324.49 1927634.792 2461306.122 2929394.127 2819345.529 1213658.644 2178472.734 468247.2161 1697615.238 1317584.63 1436224.547 2336562.94 1741867.934 1782557.678 1628443.226 1793893.375 998137.4705 1726976.28 1183779.892 527494.5499 2525441.029 2825107.507 1801362.027 2641270.859 1475879.421 1748585.561 1863268.605 0 1553842.848 1836983.454 1770956.913 1792512.813 1250775.035 2319096.814 2053802.264 1370925.47 519651.4891 1400830.636 2775272.189 659080.0815 542892.7784 1344001.211 1260600.214 1107240.101 1198861.88 1325703.067 2144416.049 1286886.101 2566546.045 2029806.82 1232586.232 3243185.279 3158863.908 1689787.271 1523953.143 1195506.932 1272237.024 1844159.368 2385381.567 424266.5616 1128108.683 2090652.776 1623779.368 1230356.616 1117590.683 1697303.767 2416154.92 2526464.106 0 1352168.536 677176.0099 689998.8059 850693.8987 1435277.624 637262.7494 2789733.532 2276050.866 832919.0401 1451198.004 1842814.487 1280548.433 644348.5521 2436399.203 0 2327043.148 762335.2742 1616173.969 2589696.735 2068564.548 2839869.997 2307418.095 0 764541.1508 1629771.339 1730121.583 1806774.813 1066187.009 1957799.331 2299479.154 2872208.212 2258338.501 2833151.661 2595291.241 1089716.002 1338498.341 1700583.624 2223884.572 202698.5069 790968.9244 1737628.151 0 786095.2408 1337397.569 864161.1491 2302424.907 3057622.3 2168668.215 0 0 2796853.975 2335753.173 2497145.012 2334428.034 3203326.945 1737038.988 1443421.611 2196058.25 1449600.327 1962801.24 551182.9239 1686051.139 2103843.962 476786.2016 2134243.326 2952996.005 1188865.514 688187.6746 2907938.568 1153898.058 1157764.324 1286320.994 2728368.675 1031721.332 1613583.4 1698806.24 1020928.407 1746199.426 1783970.035 1287662.091 1747822.338 C01269;C04205;C06969 5-O-(1-Carboxyvinyl)-3-phosphoshikimate;O5-(1-Carboxyvinyl)-3-phosphoshikimate;N-(34-Dichlorophenyl)-malonamate;Dorzolamide M+H-2H2O;M+ACN+H;M+H-2H2O Multiple NA;NA;InChIKey=IAVUPMFITXYVAF-XPUUQOCRSA-N 289.0133 67.5 4;4;4 289.039_74 1517807.09 2204615.131 1189713.601 1086690.716 349348.0197 504520.515 134566.8689 0 5789683.742 2229562.511 0 2241813.071 4676450.73 0 1645268.014 0 840693.1717 0 0 251275.7589 686811.7616 0 1230662.404 816422.0886 794332.7322 562153.0005 2702747.738 0 1062190.539 3018981.696 1265188.733 0 2208498.742 3318735.332 274843.7122 4592666.709 3454674.926 320369.5282 0 1220904.574 303545.5649 0 365707.0479 0 1228849.424 581959.8915 1890746.488 1015679.776 2153591.219 950214.9689 360046.6554 1411263.558 1818279.588 414080.0711 2107458.67 1137947.249 1529153.672 3511824.116 2901174.445 2808746.146 1235121.045 0 3857315.036 2758054.687 1684328.828 0 1800989.049 570018.203 4393097.923 4655835.263 3029081.855 0 565156.0832 739480.017 1882216.465 1125080.639 0 0 1812621.264 2315365.103 0 0 277422.9886 0 2153576.778 1451271.858 0 1952804.026 116011.9705 0 2631820.935 1115408.708 0 495377.1595 207652.8546 308095.2903 1493720.652 1684264.352 759912.2045 2102636.001 0 0 0 3026598.607 0 442307.8959 0 0 0 8066046.521 0 0 0 0 0 0 0 0 0 0 0 0 0 1951401.479 0 2684535.693 0 1516491.267 0 0 0 2408888.002 0 0 1531503.645 0 0 0 0 0 1017147.363 0 826891.7852 831994.6617 1010062.295 1168569.407 1153328.299 357100.0847 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1453010.267 0 0 0 0 0 0 0 0 0 0 0 594082.5773 3064480.906 0 0 0 0 0 0 5157616.862 0 0 0 1479192.048 855333.0744 756391.6015 649988.227 C03149 N-Phosphotaurocyamine;Taurocyamine phosphate;N(omega)-Phosphotaurocyamine M+ACN+H Unique NA 289.039 74 4 289.047_40.3 11835937.06 0 3209108.476 6493087.744 8176612.857 10049837.16 6323575.089 7055693.724 7851166.554 10349173.8 12330383.66 8340198.439 7932534.79 8833937.763 10562473.78 9327201.691 7186101.727 10569593.1 11883106.76 5799552.589 12587333.46 11470155.96 7612082.215 4002568.093 12732716.64 12429653.75 11874387.9 11176614.89 6649360.961 4440603.093 5979530.535 8743317.867 11886768.1 12446713.62 13016916.01 8422670.931 8138304.222 7635952.977 8408262.699 5691082.619 4577313.571 10071396.98 8244034.751 12020429.21 10041592.95 9925933.497 0 0 0 9026403.499 0 0 7020311.153 6574403.584 6981619.665 7063676.187 7743476.337 6556233.88 7459216.801 10384151.5 7837703.831 6949027.655 5092756.755 7969633.451 5956610.957 5700976.762 11941074.84 6968374.387 19600179.75 7860869.734 8365697.555 6653493.664 7147769.71 7036418.175 7757818.639 19296243.91 9518119.713 10259068.73 8466122.97 11693825.7 11547628.18 8576540.454 8081111.743 9333185.276 9918306.545 13893325.77 11269589.28 13727543.16 6457229.46 8748676.061 10714811.32 11905037.67 7797785.928 8247815.239 1384237.101 0 0 0 0 0 4625978.655 5494567.799 11181305.32 18476782.41 11698637.13 3811629.441 10689761.9 8884742.065 4791904.774 7294641.893 12687337.93 8018757.04 9078980.454 10040173.74 10371443.15 11137027.11 10674339.73 7850744.538 7437182.707 9766884.076 5272914.547 6619277.466 8697058.33 8352916.683 13356489.83 12345105.85 5630748.034 15317111.95 13288228.35 9880676.632 9126454.093 11946908.36 17019344.29 11804211.01 10566750.62 9133307.885 7556699.118 10100110.58 9419543.367 6909547.957 6268149.111 6340228.821 0 0 0 0 0 0 5281692.707 5563599.643 10293986.25 8514553.818 10075392.51 8311854.889 11748203.48 7518741.278 11908414.48 3395935.35 9418215.238 10295508.46 8657286.877 11792939.91 0 0 0 10945665.77 9959311.133 6822787.213 5885846.415 9516007.028 11945979 7305594.075 6938927.159 9920558.1 8888339.431 11547963.91 11942131.98 9200223.277 14231779.38 9465638.293 10075378.11 7992595.967 11014067.38 18019052.69 11417279.65 6797749.109 5625625.916 0 0 0 0 C12037;C18252;C20726 Pyochelin;Phenanthrene-45-dicarboxylate;Phenyl 5-phospho-alpha-D-ribofuranoside M+H-2H2O;M+Na;M+H-H2O Multiple NA;NA;NA 289.047 40.3 4;4;4 289.1408_48.8 0 0 0 1761598.334 1283495.591 1968444.734 558231.7142 611577.3653 2827634.527 915905.7793 0 0 4909680.219 464662.3904 945049.7389 582431.2027 907998.1505 605332.3361 637483.148 387569.986 0 399529.8339 630796.7661 0 1505917.112 1401093.664 0 1771455.515 860272.9523 0 550769.1098 966893.0213 1329031.284 698781.2242 0 0 0 1588204.589 633367.4064 0 913190.1022 1301239.655 861661.2669 1360118.37 1348407.838 1259553.864 554490.4981 778931.152 2608165.883 1432153.793 2028206.959 0 661963.0069 922513.0124 878906.5412 989774.4653 885556.1182 754545.9735 2018659.57 585444.5972 1618963.796 1050459.639 0 1344033.105 867633.3132 661870.794 899119.6948 532681.0665 1120310.344 801459.3029 552874.5165 1832355.556 563368.0724 534229.5739 0 923663.3097 0 759008.4489 1137190.631 0 2002802.493 895000.0624 696688.2694 0 795517.2828 2913734.647 1130011.42 939532.2096 360691.5339 1508604.62 748684.1471 0 473402.5345 912776.6666 1149268.16 2522415.669 430534.1608 1484660.758 2028434.879 1079202.043 308053.0323 284481.9816 0 0 3677435.028 935399.4395 0 0 0 0 259565.1176 830053.0951 827910.3629 1152229.675 2956918.659 1635977.631 556057.0791 0 0 0 326067.836 983968.8658 590872.239 0 3422089.955 1539985.425 1556136.68 973427.7005 0 296898.1622 2280641.382 0 0 0 0 475591.4545 518080.9157 1024113.685 1465948.495 0 860721.8838 615055.9975 1257352.673 1283909.489 1149383.999 1695963.685 684486.3187 748687.5705 747210.712 773214.6617 1204894.243 731239.2791 834871.9298 850504.5224 0 897948.4558 2496865.469 1400598.282 1336053.759 1181679.721 0 0 1954168.711 0 0 1057937.029 862137.0276 843012.2581 773172.6857 1124448.831 1033766.034 932906.6035 1208342.578 806566.5247 0 0 808985.9795 0 0 0 0 0 1252049.591 1104181.146 1193446.549 873866.5442 841074.5955 1257368.66 921359.6829 1001353.969 0 C09942 Karwinaphthol B M+H Unique NA 289.1408 48.8 3 289.1621_94.1 0 1847422.41 2563867.928 2884386.195 647694.0242 683923.0723 610348.364 952127.7279 1097434.177 1201147.16 1030943.827 1212634.669 965562.0648 1000393.676 565921.0206 1153498.803 1068800.766 818411.5339 1033216.946 551189.7644 913909.5056 884939.7735 394565.6378 1070540.541 681939.9157 735473.3311 1137484 840978.2423 1069830.01 1434040.351 880856.0043 783111.8816 707716.4938 711911.0327 837876.2448 1825787.995 882196.3846 971987.1534 733517.1426 933243.6108 901375.3676 1124019.129 577386.465 863917.1547 667969.1147 1191087.399 2514820.574 2611044.232 2333499.261 2020019.359 2576900.67 2288421.555 852283.1535 851041.8323 791450.2625 1208999.743 496628.4559 1351014.849 1010145.086 1186916.484 600495.5991 961461.6224 1336393.732 1179852.116 1128890.14 1441841.48 931515.1872 1243460.328 1150072.992 1079927.047 1230280.466 1262061.27 785304.0102 863267.4589 1447161.427 1404961.17 1024446.727 957890.7561 825434.0789 1199781.53 1112197.668 1235765.395 1431145.192 517286.3044 914128.3026 1319920.303 783472.9042 1021963.153 1026074.17 870385.8891 906584.8358 803931.5169 489100.6018 368524.9081 2128211.202 2193924.557 1538264.657 1323239.179 1595912.908 1983303.422 714956.6795 704269.8962 1422846.244 1100019.607 1300385.182 1143324.563 1037324.959 1175158.114 1452585.804 1318612.552 506199.5082 1056373.884 1202836.762 1069590.358 1554427.335 1084982.616 1141429.051 932330.887 1278487.325 1622139.222 762705.8718 671419.485 1388055.912 957165.1344 437143.1352 745929.4776 1326665.874 1339829.33 2230249.752 1495773.849 1321152.892 1359632.29 1271342.109 1244272.489 1460759.662 884937.1882 897758.5187 1052978.909 1363524.367 954985.4991 0 331490.6411 1837084.337 1559914.034 1308679.125 924238.2906 2033976.762 1690748.106 817442.4332 735997.6424 1067662.824 765179.3114 1200327.125 469352.4471 1464131.78 1085703.777 899439.2269 1382682.56 1580354.365 418986.9108 1317247.867 1870523.099 1456710.139 1531794.616 1132678.783 345911.5473 1527889.527 617401.1622 337120.5685 1526228.687 747288.5381 1312964.308 1073916.038 1522377.953 1202967.961 1705086.896 1491775.813 1010620.911 661581.1252 863133.4589 1411728.141 853668.4809 947686.5375 1501206.768 1305963.011 280859.9551 1212382.41 1688436.217 1639568.456 1257598.938 621173.7861 C04404;C16590;C19147 trans-4-Hydroxycyclohexanecarboxylate;7-Oxoheptanoic acid;7-Ketoheptanoic acid;Piperonyl sulfoxide 2M+H;2M+H;M+H-2H2O Multiple NA;NA;NA 289.1621 94.1 4;4;4 289.1622_30.9 0 1011242.664 2326698.355 846978.9968 300194.9616 681595.2015 1476401.289 1610805.983 5518676.904 2505521.354 4195078.462 2532027.606 2850295.209 1487978.721 3190981.696 2101657.584 2711681.872 1168995.796 2557868.179 2696566.475 2647948.856 4519917.904 659994.2567 5114817.798 424305.6064 1365947.409 3929575.15 2462385.433 4783244.928 1244287.586 1903069.425 2771773.972 750097.2568 3933013.497 11792268.75 9010237.707 3175727.365 3086663.865 2219060.788 4241969.577 2512545.642 2119216.473 3778440.835 3459153.39 657175.9454 949896.1675 322481.5767 333852.1082 506326.8266 465003.8516 4774022.432 487144.9285 708064.6362 517885.5626 3365417.287 1790098.672 876361.902 3883327.487 1623173.137 1613875.033 2529806.078 2788544.533 2664270.152 3320185.772 3599109.867 3643933.808 3697739.869 1907949.805 3888616.785 3121766.807 3939907.656 4212490.933 662054.2575 444487.0808 2691621.972 4411766.261 3754068.871 2198919.339 3897974.07 3909469.619 2459559.335 3632218.444 2160669.768 3720033.126 2290819.269 12037521.54 2299412.485 3511358.593 1564757.654 2244590.836 2609366.073 3267320.266 733182.0223 639265.3605 493300.1007 550796.5175 467361.9311 0 371180.0264 0 0 0 2584942.938 3235961.46 2467436.18 4372527.207 3287509.505 5449873.445 5512398.57 2145524.775 3211435.401 947550.857 2163068.857 3896853.277 5766276.727 3790827.377 2543093.284 5984159.109 5576187.191 2579203.86 0 0 2621984.084 4786265.552 1683696.958 3101034.538 2846764.368 3311157.668 3658072.573 8481210.209 4673150.64 3784516.315 4050506.402 4299164.789 2553908.966 3028799.542 1844533.3 4567510.339 5953945.632 4960031.619 0 0 0 476262.1878 0 136960.3192 799496.7383 946681.3916 107683.5216 365311.9021 3285039.69 3004315.138 2097093.808 2781293.513 3466792.66 1300731.538 831418.3575 2364775.198 4173167.865 2651427.238 4523543.762 3371551.266 343664.5541 5709013.894 8431416.986 4017824.985 5753473.024 319143.6228 335731.0267 3611277.488 1991825.656 2086876.102 4236574.519 6462984.326 5329498.081 6742446.627 4240428.464 4264537.5 4886256.223 2358646.137 2092994.537 2674445.593 4299762.724 3240379.925 1762679.97 164646.411 245233.3112 407288.0938 316118.1568 148841.5468 1024388.458 C04404;C07913;C16590;C19147 trans-4-Hydroxycyclohexanecarboxylate;Xylometazoline;7-Oxoheptanoic acid;7-Ketoheptanoic acid;Piperonyl sulfoxide 2M+H;M+2Na-H;2M+H;M+H-2H2O Multiple NA;InChIKey=HUCJFAOMUPXHDK-UHFFFAOYSA-N;NA;NA 289.1622 30.9 4;4;4;4 289.1768_119.3 0 2070553.187 2307256.016 2335748.519 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4719258.401 5062689.609 6458056.954 2311629.254 2778850.842 2873845.903 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335849.4337 0 0 0 0 0 0 0 0 5062717.899 4699769.028 3974296.207 2789838.516 3849443.034 3732982.144 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4389768.005 4248842.307 3932069.271 3517604.813 3716583.833 3997138.306 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5266538.747 5417845.552 4753366.111 1353152.806 C04834;C09693;C09694;C13790;C14186;C18768;C19106 Juvenile hormone II acid;(2E6E)-(10R11S)-1011-Epoxy-3711-trimethyltrideca-26-dienoic acid;(2E6E)-(10R11S)-1011-Epoxy-3711-trimethyltrideca-26-dienoate;(2E6E)-1011-Epoxy-3711-trimethyltridecadienoic acid;Juvabione;Juvenile hormone III;2S-Hydroxytetradecanoic acid;2S-Hydroxytetradecanoate;Prometon;24-Bis(isopropylamino)-6-methoxy-135-triazine;Terbumeton;Secbumeton M+Na;M+Na;M+Na;M+2Na-H;M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple NA;NA;NA;NA;NA;NA;NA 289.1768 119.3 4;4;4;4;4;4;4 289.2204_32.8 11298852.47 3971501.233 9522004.599 11795659.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6368456.101 9155160.966 5110332.667 4984758.234 10657848.1 9300252.769 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9185422.531 10660380.29 5997432.103 4588552.701 11939907.2 9149272.991 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9557011.967 7204602.044 5072075.432 5499886.282 8020151.185 9865478.195 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1445112.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9597678.675 11213775.74 4797642.993 14008249.48 - - - - - 289.2204 32.8 4 289.2737_10.3 722545.5795 0 0 0 44347.04689 84496.8277 388213.5104 0 0 0 0 0 0 0 548751.8933 57075.52482 845116.5394 107909.0629 0 0 0 0 0 0 0 0 0 131003.894 182968.3888 77647.07496 101038.0408 144494.694 71818.55771 66134.83564 0 0 0 0 0 0 0 99809.73597 124162.1173 116127.8255 108201.1074 71948.93472 0 0 0 0 0 0 0 0 177292.3367 0 290146.6814 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169735.3762 287852.3357 152588.4128 123839.5818 0 0 0 0 0 0 0 0 0 0 116553.1471 88023.94747 61144.54534 73797.77463 0 0 108200.0664 0 0 0 0 0 0 0 0 0 0 154348.2294 209258.5677 154316.4316 184219.0341 135963.0447 249874.1878 195250.8897 0 0 0 145915.778 0 0 0 0 0 0 160681.7349 292482.4744 168823.7085 186022.6322 0 0 0 0 0 0 0 0 0 89330.179 199514.0961 154938.6385 174601.7539 155348.8597 112238.1087 0 84821.14376 49500.22327 0 0 72676.56713 1335193.854 0 0 0 0 109398.6036 159072.6546 0 0 0 0 0 0 0 0 302935.8269 0 123471.2864 119576.229 78231.18352 98484.71868 0 0 0 0 0 0 0 0 0 110915.581 140865.108 129169.1579 142799.9503 77799.3973 0 63723.57096 0 865307.8415 C19133 Piproctanyl M+Na Unique NA 289.2737 10.3 4 289.293_25.8 6053336.218 3715814.519 2688309.921 18161123.51 2164092.514 2057136.146 3843925.334 4667868.569 4325782.525 4348298.547 4635531.071 4639629.073 3111483.856 2923470.196 5489910.78 5491117.255 4713616.534 5349943.411 3694709.289 5025056.93 5426063.737 3583489.782 7324175.401 3493499.194 1906047.571 2016015.919 5281033.121 3011443.838 4759611.881 0 4050953.776 4798341.499 5878556.23 4329278.908 4158528.924 14891548.18 4627488.547 4548427.477 5815610.32 4233771.431 3927526.716 5172358.674 4185957.304 4146861.469 1761180.473 2068426.375 0 14677199.78 3719576.417 2641340.107 0 0 2364920.662 2232664.052 3910071.984 5992447.819 5871861.873 4177615.491 3402980.259 4469234.056 4343492.067 4671686.872 3987759.221 5232063.407 4151302.589 4359331.689 4701140.726 5613647.994 4318148.458 5669640.706 3926970.214 4081310.276 2164355.193 2410108.1 4078840.428 4878877.27 5068150.327 4821073.716 4085633.667 5155784.92 5175507.765 4267401.46 3664681.317 4618577.844 4415376.708 5517993.956 4621619.518 4780223.902 4743893.899 4715922.808 5528871.82 5490637.391 2225260.202 2016320.877 23041059.59 10270483 3050483.729 3874504.643 12534067.79 0 2032908.123 1899330.733 4503171.054 4630997.789 6232132.119 5039553.65 4145386.44 3726303.628 2359094.183 4978432.458 3659832.722 4584777.257 3913989.457 3727970.783 3726181.37 5917442.019 4857895.101 3178792.259 3546642.783 4969748.022 1939714.164 2104620.071 3520716.261 5188688.683 5324381.919 5680016.521 4953258.419 3930501.288 5656512.518 5139548.778 4811843.343 5901004.695 4338151.534 3478600.635 5641719.297 4358212.553 5957496.547 5287310.157 4775058.496 4818176.473 2016156.715 1831042.01 5017601.748 8835761.268 4309276.411 3942231.032 0 2184789.675 2852705.938 2839486.851 4698398.431 4748752.782 4298966.834 5142544.984 4334333.793 4812904.841 3984740.011 16919734.54 4823820.628 4903670.703 4422749.65 4251368.557 4991132.072 4267390.981 3305195.103 5280484.874 3636589.847 2769130.199 2765690.35 3902733.459 4821953.601 4113913.322 4392158.768 3937932.619 3942316.329 4981838.888 4194603.223 3136334.048 6909021.536 4262670.558 4148431.224 3523410.994 4519307.042 5963709.582 5503946.675 2662138.879 2787563.313 12452286.69 2953376.885 4179174.523 7704529.198 - - - - - 289.293 25.8 4 289.6783_118.4 0 524274.7413 509378.9472 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1269265.292 1294783.801 1891266.859 760738.9771 802342.9266 814995.3201 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1090970.91 1034906.482 992594.5736 582844.4614 849320.396 915606.6009 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1083606.775 1077062.439 844929.1608 1079255.356 948235.3446 1082404.488 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1951142.65 1788801.829 1593352.494 245507.3285 - - - - - 289.6783 118.4 4 289.925_32.2 0 0 54534.04275 61975.70914 618934.8366 781812.3341 24259.32632 0 0 265632.7832 0 3759967.765 125807.2432 0 0 0 0 0 11480.91432 82612.6719 0 386342.8158 0 0 917886.2385 1023758.683 0 0 0 0 199658.2434 20098.57439 0 0 0 0 0 19139.22249 0 0 0 0 1271613.268 42047.79504 1117952.108 1348252.344 0 15367.51947 0 20855.80666 421097.6489 0 850554.668 1247475.495 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1002528.331 1209550.221 0 0 0 0 0 0 0 0 0 0 0 199722.6621 0 0 0 0 0 0 2944545.435 2694627.795 0 25577.24276 0 0 0 0 1134370.505 1127777.246 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1700715.341 1543717.121 0 0 0 252621.6271 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2628724.277 2603595.89 0 0 0 45568.81573 50405.72175 0 954113.1592 1019709.295 0 66416.00972 67122.85916 31782.92501 50919.67871 0 0 0 0 0 0 0 0 0 48400.02059 0 661071.6114 1162673.931 1319569.973 62160.10771 0 555888.7339 0 0 0 0 0 0 43368.95305 0 63707.68921 83722.82285 0 0 40454.62675 3466734.508 2812111.551 4504.923911 0 0 75620.06934 - - - - - 289.925 32.2 4 289.9268_283.1 2765809.569 1177830.744 1670203.497 0 1128431.236 0 802986.9645 442389.5223 715155.265 0 0 0 0 329161.3656 0 250421.8711 1073449.78 0 513351.7764 0 0 0 0 304560.108 475257.4998 0 0 0 390318.8863 379430.4223 580894.2219 569480.2632 0 0 0 0 0 1152494.585 542695.1739 0 0 1065103.253 0 278947.5595 0 0 0 348277.6694 0 0 0 0 0 0 244486.6121 0 0 0 0 0 0 433588.5925 891546.8136 2038828.261 0 0 0 795747.6726 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1528560.385 1983945.919 1020343.665 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285736.2776 0 0 0 0 0 0 0 0 0 0 899333.1632 0 - - - - - 289.9268 283.1 4 289.9293_132 0 0 0 0 0 0 1262927.102 0 0 0 0 1423809.765 1086990.205 0 1566583.849 0 352253.1523 380434.6604 757812.0246 0 0 0 0 0 0 0 879564.7657 786014.2838 2755891.139 0 0 0 0 0 0 0 0 0 1199489.552 1272910.46 612835.4389 0 0 0 279586.3741 0 0 0 0 403267.9166 0 0 874078.6689 1177444.156 999337.7222 1206104.796 1495028.033 422160.386 309948.0598 1313137.588 1196452.095 1860279.634 759269.9845 3619901.16 561110.4041 1551681.273 1717653.263 487676.7148 735884.5742 886877.3682 735844.2941 1150837.313 1311743.896 1478643.183 736420.1775 274927.8011 1247200.759 1688486.436 1831293.092 1158992.693 725570.9134 844509.7736 1076700.187 974524.443 1929386.019 1043488.139 1224333.864 1608970.084 1314689.715 885660.2986 1555558.416 943731.3986 748232.2583 677752.8099 329857.7851 0 592420.0104 472669.7942 323649.7942 147195.1546 1257934.248 1232364.151 363363.6872 1638668.968 934700.1025 1778630.289 1771767.735 2372590.403 2392884.873 648742.5068 378251.417 1001292.315 1136292.206 621515.5817 1649320.187 1911225.072 2063725.696 771921.6744 1964439.515 1065284.381 1397337.8 1092614.348 1078636.434 1742056.564 0 0 1087601.307 741370.9518 809243.1358 248512.3039 367070.6794 435534.3162 1387118.852 1307861.837 337966.8972 940172.7602 1941070.796 751984.3222 792540.3018 522168.9151 196696.8108 158861.586 0 177680.3211 49618.49976 0 0 0 1431228.556 1520005.312 216772.4741 2013550.782 2396211.309 2109865.38 607118.8854 976373.0056 1422043.502 0 721329.0956 726764.9204 657883.302 0 0 0 0 222678.9988 1949668.927 1180540.043 1429989.173 890966.5935 941261.2592 318091.1057 1754699.517 545194.3256 0 0 0 1080689.028 0 432302.2649 294506.7622 1146619.282 266660.4968 1131028.533 2216507.618 1316644.206 1210419.524 331325.2703 533806.4243 0 0 C18238 cis-Chlorobenzene dihydrodiol M+ACN+H Unique NA 289.9293 132 4 289.9357_71.4 0 2927566.048 1328685.354 1455957.366 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1400635.619 1417687.481 3232891.76 2790918.194 1079096.207 1051905.157 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 966490.3708 976721.6027 2553862.676 2538161.993 1164853.922 1097691.598 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 884661.6513 885687.8771 2441805.089 2426734.126 1193449.833 1179180.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1090180.988 1119410.978 2683216.758 0 - - - - - 289.9357 71.4 4 289.9417_193 0 0 0 755676.6367 654295.3437 1407638.624 892667.3897 0 507275.4448 736698.6629 1041924.644 782198.4005 294139.9617 606655.488 960331.3406 1124230.131 557142.2484 1113329.713 797247.3233 675589.1769 490382.2796 589222.0152 843525.8533 562755.5608 1334586.167 1106436.255 531293.8621 708777.2138 1280793.583 1179918.252 1245955.482 691122.9492 308901.3349 866516.7344 752189.7638 632339.8789 1125140.507 1031046.826 799946.1855 894618.98 556630.1902 1006860.845 993491.4254 855719.5011 911720.8936 830187.0624 0 0 0 1507967.925 1000460.2 763700.1011 574394.6417 807764.2515 547999.3193 1317567.752 647376.8879 689674.3996 909421.382 1185526.807 1822805.156 0 720220.7041 386442.6232 945201.1772 386805.6097 837459.5776 1293433.163 207133.9365 577004.9363 680529.6513 717337.3851 854943.0768 518018.4159 718867.4375 800136.6542 929332.9852 780352.3229 964161.5536 803654.9379 798536.515 752066.5768 558200.4244 336245.1872 822374.3694 643318.8318 263822.9374 713548.8665 670290.016 881073.5691 391104.262 849292.5527 680717.2467 580595.3989 648427.1427 965300.7243 1327903.626 1502625.184 644043.0539 1041099.476 690741.3924 724134.2188 852132.2322 746589.247 587791.9092 547019.8265 424234.6603 435923.6117 613457.9561 658661.129 566617.48 1072959.392 431146.6986 726537.9772 850788.7254 762835.1042 588301.6325 965072.496 833334.018 440381.9053 530149.9918 533071.6346 830216.5109 1047773.485 1170277.436 1010062.462 640364.8171 578297.9303 444700.1015 1041636.063 1076701.897 910561.3473 1273474.81 1156034.088 618530.0259 852963.2954 670643.5368 548289.8842 852869.1037 818195.3383 798580.6827 617757.79 1072216.4 369677.266 1101881.003 1058833.454 982652.4775 0 1081864.191 915904.1887 947014.3218 960927.4204 296452.7123 836622.1109 690038.994 413931.3856 801659.8931 404186.482 626199.592 449735.0302 1093026.458 377241.004 461609.8726 534616.1177 311181.3966 537452.2602 724478.7272 1229560.597 921765.1487 1223631.671 659351.5211 444845.764 998239.4029 562370.1016 1291778.739 902622.9566 1174485.555 396053.9884 777431.6181 1341847.699 1229857.946 692820.2685 949136.1189 778764.0245 516768.8094 567362.7319 435601.7517 389732.1375 717917.5812 1621054.816 408392.1996 C13377 Mercuric chloride;Mercury(II) chloride M+NH4 Unique NA 289.9417 193 4 289.9747_69.4 6962776.906 5332888.896 5257963.743 5662467.325 4561009.044 4480315.99 1113944.187 551681.7362 999810.3639 925379.5739 1449447.995 1681097.442 7662369.869 1299795.783 1595048.623 1986299.089 1096610.084 486635.8702 751121.0898 1431506.404 1296666.644 1844102.44 4539963.98 1088449.606 4244860.645 2951468.907 2322519.275 2360135.717 1804821.26 1326999.205 1460433.619 1408824.51 1369729.962 2247195.941 1930456 1451908.099 2911325.333 2397453.897 1908174.032 2302555.381 2031528.323 2404978.73 1787627.942 1396997.921 4744546.553 4207241.711 5413578.462 5598493.16 5902346.771 6625317.902 6586449.275 6555905.663 2918447.075 3042109.26 1552489.261 1054145.338 953443.5716 521814.8037 1501291.752 4224382.497 2434939.977 2001382.967 2468025.923 2833906.522 2217827.612 1917773.374 789306.5052 2749980.469 2668642.601 1723052.371 1571101.103 1485416.705 2612295.333 2704219.705 1593692.249 1436679.037 471066.8091 1786018.711 900039.0233 1896840.681 1538863.421 1661548.793 1775873.124 2320159.582 2348469.135 7027501.46 2394777.258 632529.1037 831395.2156 3028434.292 833308.3109 577166.0175 4475275.958 4142168.936 5837107.496 6041324.789 6252339.24 6061566.208 6778740.935 6531801.714 2673217.94 2553127.344 1842552.203 665758.5853 6640505.08 1553467.652 1962391.576 750672.4329 1011655.155 2148145.463 3345250.028 1131845.308 1526124.999 1369097.398 2345404.353 308605.6935 1346398.773 1377846.149 1609660.72 2618777.079 2382833.637 2413586.655 915147.7617 3417982.73 1826940.358 1927675.333 2450521.541 833989.5519 2798053.391 6164595.236 1339945.769 1999083.712 3284870.048 1197298.47 3414844.347 1233370.809 1095580.632 1595182.133 1947323.271 1347521.863 4324197.156 4326560.263 0 5990202.312 6355642.602 5554910.422 6590380.367 6288897.489 2307494.559 2245573.536 1442091.556 983953.4407 641578.9048 1171741.816 2015532.793 1282900.834 2899396.762 3458315.597 2654052.417 1473234.499 2439301.27 2818504.945 1216714.551 881002.7982 2197579.998 1458561.179 1301489.606 2229632.999 2283589.706 1434539.024 1705228.416 1648747.778 1257753.275 1052464.764 2308369.6 1064836.503 935605.1945 1391284.508 3130402.361 1586876.828 2097316.459 1748750.451 1888240.653 1271350.212 2160571.929 3976978.31 3925811.652 6040954.631 5804640.83 5592155.197 9189227.457 C03822 26-Dichlorophenolindophenol sodium salt;26-Dichloroindophenol sodium salt M+H Unique NA 289.9747 69.4 2 289.9805_103.6 289126.3687 0 3588100.097 2230442.072 1071541.3 1689136.646 171772.9175 296118.0856 465555.8334 873453.9251 1034214.239 862579.077 973526.2105 1057975.796 92513.26836 1129897.146 259614.4981 225792.1526 1204375.87 186635.5649 876442.8546 239252.8644 0 192805.2952 1595260.722 3274385.368 0 734539.6761 358523.4173 73486.80548 0 0 1071106.772 2055397.945 364754.7099 143533.2929 0 267753.2307 0 0 0 2146629.415 1892350.165 827362.9712 2285298.901 2649466.959 3988342.54 0 0 0 0 0 500368.9899 461154.4549 0 283288.4237 373711.1892 0 483431.112 0 0 0 1623187.228 516947.9213 979344.2221 0 0 836331.1601 0 0 414570.5293 0 356439.7598 345025.7506 416580.6295 696313.7139 470488.0397 274065.6972 0 4004383.866 0 318343.575 838505.3501 0 1408943.072 0 807782.4629 451288.555 377062.8213 0 362127.7182 1401771.956 2166613.129 2076762.236 3713666.532 1271482.692 0 0 2347351.333 484612.3472 237557.703 233719.7715 439396.1129 350280.1424 0 0 0 0 390340.9086 0 2732096.632 218333.0334 0 425507.0138 0 0 305659.8483 494756.6813 0 0 247783.3355 225334.3286 0 388171.9654 0 0 0 344569.9767 4089631.933 1521698.608 924765.5393 2185824.26 0 209670.3159 1548867.069 0 242247.6347 0 568421.8246 0 669093.1291 909921.4821 3585538.978 785691.1821 0 0 800397.5086 0 0 0 908034.8166 0 0 0 0 0 136150.907 0 0 391892.8758 1791622.706 0 2589546.685 753885.5404 0 0 0 0 0 371342.0526 484955.1883 139032.0192 0 658778.4275 1280570.802 6560141.152 0 877506.6611 2449012.758 450011.8377 0 1294465.887 252840.6564 771060.7052 1231054.628 678324.9525 989407.3489 1338002.613 907559.8204 0 0 C06189 Cyclic 23-bisphospho-D-glycerate;Cyclic 23-diphospho-D-glycerate;Cyclic glycerate-23P2;cDPG M+ACN+H Unique NA 289.9805 103.6 4 290.0182_241.9 0 0 628719.6668 1668031.452 406438.1205 1838460.285 0 0 0 238917.1839 1210344.202 787803.9845 587288.6296 0 0 0 0 0 1308863.151 0 615369.7225 0 0 0 1870638.645 1378901.042 0 564887.5189 0 0 0 0 706040.7961 0 463990.6779 585025.4985 0 0 0 0 0 502745.5468 924881.7243 373734.3391 1449733.94 967654.5805 1655946.593 646841.6924 0 0 1884647.971 1918083.256 919872.2709 0 0 0 0 0 0 0 0 0 1005034.459 0 0 0 0 217940.6923 0 0 0 0 549243.3204 292414.6142 0 1215573.785 0 0 0 0 0 0 840497.2599 637541.402 811414.5733 0 227577.6677 713992.2586 0 457668.0452 0 1001584.659 928130.9341 645946.6535 1696800.667 1837675.357 0 0 1853574.375 1728840.524 293408.7919 483517.9637 479218.1781 0 886056.2252 0 0 0 754900.1937 397475.5061 390888.145 0 828432.1843 397988.1336 197352.4219 266465.7994 0 660808.1101 671981.8175 524123.9512 0 399338.249 877392.2318 782860.5848 712999.0854 548722.2131 0 0 667218.5067 0 487553.3829 435624.6135 438645.5802 183459.0391 508626.2998 754647.219 0 0 873563.8277 0 1423366.015 881948.5275 2218622.874 3041468.518 0 0 2317460.975 2197653.298 486117.0028 311980.9882 925038.7905 0 244564.9043 0 515342.2822 360961.1539 690359.3466 674343.5027 632169.7277 523072.1151 540572.9298 340558.9938 651712.24 680403.0178 465781.1066 772292.0355 996622.7803 350577.6079 406327.3967 820044.0546 916141.0385 508909.7409 363347.7533 881505.4385 1051846.573 576393.8723 732918.9067 907646.3578 692999.2032 1059616.329 533767.6367 956279.701 543750.032 545675.3905 582755.2107 806033.6897 971804.9448 2871196.498 2070224.445 335700.7356 0 C07930;C10147 Chlorphenesin carbamate;Gerrardine M+2Na-H;M+H-2H2O Multiple NA;NA 290.0182 241.9 4;4 290.0755_86.4 0 0 0 0 257459.8892 0 149528.4749 252265.9002 467426.9303 358040.0893 576927.9019 2073916.027 1328128.639 389747.9754 280869.7485 0 395351.8921 125276.7716 0 198894.6669 611954.4753 0 659875.4494 755644.6263 205214.7792 0 0 1921107.47 851448.3565 499944.7248 0 0 995161.0196 1672592.822 0 1514943.4 3902754.025 383121.0717 336390.8775 292659.4908 0 1455952.021 300068.4246 239546.3601 219896.0043 190339.5845 0 0 0 0 0 0 0 0 328592.1322 313800.0299 268178.7194 0 149256.2756 2111037.16 0 354176.1694 279867.0923 1203083.92 0 0 0 0 1143206.527 802779.2109 188986.8657 354213.0454 0 0 2305864.885 450178.8666 236637.4533 464798.0028 352029.4598 1078461.502 0 0 2432634.891 1504592.576 0 2452785.427 205393.8291 0 469340.335 0 303613.9148 0 139760.7074 124524.3372 0 0 0 0 0 0 0 0 1280414.724 664393.7214 1372989.496 0 0 0 0 3059593.311 0 0 885004.4664 282225.3823 565032.0436 0 0 0 554663.287 331660.6927 0 0 440685.6863 472563.126 0 189746.3378 48434.24446 513596.3921 2190572.431 0 0 507209.5926 863966.2046 0 2187967.727 0 80931.14211 0 0 0 47263.15926 26183.62574 0 0 0 0 0 0 0 0 585408.4135 254703.3111 0 0 0 347859.4883 0 324017.2231 419872.638 1385496.297 0 0 0 0 0 839796.5059 311598.0007 0 368652.6248 101044.3633 588963.7289 330709.9133 205533.5177 0 794879.8085 1607457.147 0 339277.9686 0 1155028.708 3373268.398 583683.1576 0 2037434.152 0 124709.2266 117314.5709 0 0 0 0 C04621;C04622;C19558 (E)-2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide;(Z)-2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide;AF-2;Furylfuramide;2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide M+ACN+H;M+ACN+H;M+ACN+H Multiple NA;NA;NA 290.0755 86.4 4;4;4 290.0867_107.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 117253.4332 0 0 842994.3123 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3345969.748 0 1104365.151 0 856875.0018 0 2020464.73 0 0 0 0 0 416892.6748 0 0 0 0 0 0 0 0 0 503538.7305 0 0 0 572838.7147 1017740.664 232814.9255 0 0 688321.8186 1531093.024 2127494.108 1173260.754 601694.9716 0 1053490.788 0 0 0 1211506.915 1256728.042 689810.6466 0 839452.1681 2045962.836 2721712.767 1271335.273 0 1724117.765 941242.9498 2708831.854 0 0 453444.7929 0 810160.1314 307243.0489 0 0 0 0 C04462;C05537 N-Succinyl-2-L-amino-6-oxoheptanedioate;N-Succinyl-L-2-amino-6-oxoheptanedioate;N-Succinyl-L-2-amino-6-oxopimelate;N-Succinyl-2-amino-6-oxo-L-pimelic acid;N-Succinyl-epsilon-keto-L-aminopimelic acid;(S)-2-(Succinylamino)-6-oxoheptanedioate;N-Succinyl-2-amino-6-oxopimelate M+H;M+H Multiple InChIKey=SDVXSCSNVVZWDD-LURJTMIESA-N;NA 290.0867 107.2 3;3 290.135_55.8 0 0 0 0 0 0 0 0 15685092.55 0 0 534346.1014 516433.0146 0 480533.3513 0 0 0 0 3254216.925 1455717.972 622729.1366 0 919638.9228 0 0 0 0 4318790.699 0 467592.7163 0 5978340.892 0 0 0 0 0 0 9192532.437 744692.2795 468101.1666 0 0 0 0 474223.4336 268957.8908 0 0 0 0 0 0 0 0 0 6646860.345 0 0 0 4404972.035 0 0 0 3502718.274 0 0 0 0 5217936.825 0 0 0 0 0 0 0 987946.6346 0 0 0 0 0 1299660.119 7995150.697 4835765.956 0 0 0 0 0 0 0 0 0 0 0 0 65282.65473 0 0 5131617.268 0 0 0 0 0 0 0 3133939.176 0 0 0 7633751.598 0 0 0 6188724.687 0 0 0 0 0 3289765.467 0 0 12164190.85 42816.76731 0 120429.2656 0 0 2762518.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 406976.5871 0 0 0 4858414.107 0 0 0 0 0 3105197.559 3332422.021 0 0 231040.9128 0 0 0 6629231.243 0 6596030.48 0 4419496.602 6164929.709 0 0 0 139074.7844 0 0 0 0 0 0 0 0 C00579;C18063;C19142 Dihydrolipoamide;Dihydrothioctamide;C-13(2)-Carboxypyropheophorbide a;C-13(2)-Carboxylpyropheophorbide a;Butopyronoxyl M+2ACN+H;M+2H;M+ACN+Na Multiple InChIKey=VLYUGYAKYZETRF-UHFFFAOYSA-N;NA;NA 290.135 55.8 4;4;4 290.1598_19.8 7486084.494 0 0 8675593.279 3655317.194 7720853.229 0 0 12502676.74 0 1149580.277 2024931.649 0 0 0 0 0 0 0 0 868554.4267 0 0 0 4662325.112 5542876.178 0 957470.0887 0 0 0 0 3359841.12 0 578969.4684 0 962220.6787 0 0 4139734.169 0 0 5476343.521 346538.0857 5338534.537 2359362.961 0 0 0 116616.7117 0 0 4992717.634 2991676.707 96212.87226 146976.4031 152300.8642 0 139871.3512 150231.5457 123401.5046 2196986.668 151304.228 0 191531.9784 4667168.755 201122.4383 136503.067 1060049.764 161399.1886 1732284.618 168593.8883 4818930.117 4580411.323 1126465.801 3517125.343 159949.9856 168916.0022 130823.7242 145067.2141 116136.9414 119560.2509 175240.1908 163283.6472 182349.5705 0 156728.2291 162065.6737 168047.3459 182554.2148 163801.1314 172152.5969 10229220.64 12132831.1 0 0 164686.4807 231595.8938 5508121.75 0 2585071.155 2600805.553 201561.5957 1520523.52 209316.2532 228759.9858 219999.5428 195008.7175 200828.165 19188153.8 0 193792.0297 753011.3363 243771.8623 0 232895.1244 215912.4027 239729.448 0 240889.0467 2793942.922 2727648.346 237275.3458 194927.6292 173073.0657 975005.9503 198625.3274 1577916.203 1856972.601 211560.1804 618135.3497 216474.5663 220646.4309 902140.315 2000618.849 223069.9887 1791541.634 233109.6628 227331.6685 201897.9485 7424040.665 6727032.375 3373354.3 0 217538.1682 157638.1883 4363940.756 2761404.1 3011247.625 2951180.441 1738047.922 150107.2879 145461.6345 143587.5314 2043266.74 1351394.112 141862.1817 106528.0427 141862.3712 1548530.43 167722.3411 643817.295 1706249.944 112290.5781 148384.9701 1095133.157 131690.2929 2760668.86 3068753.598 91827.03979 356820.6706 115976.8195 154522.1366 1751931.065 144519.4666 558646.2256 456770.0568 104745.655 1112439.713 147590.7976 122281.3099 112639.2485 145678.0375 3783350.816 143558.3492 2301368.068 6870786.923 0 0 137388.4001 17165906.83 C10913;C15418;C16453;C16771 Cycloxydim;5-(alpha-Phenylethyl)semioxamazide;5-(alpha-Methylbenzyl)semioxamazide;4-(N-Nitrosomethylamino)-1-(3-pyridyl)-1-butanone;NNK;Oscillatoxin A M+H-2H2O;M+2ACN+H;M+2ACN+H;M+2H Multiple NA;NA;InChIKey=FLAQQSHRLBFIEZ-UHFFFAOYSA-N;NA 290.1598 19.8 4;4;4;4 290.577_86.5 0 0 0 0 0 0 0 0 1106778.885 0 0 853882.7857 974147.6276 0 0 0 0 0 0 0 299451.6627 0 0 0 0 0 0 891159.0649 0 0 0 0 263694.1581 575973.9618 0 622400.6747 1823864.442 2232000.934 2123008.822 0 0 498649.4035 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 637996.5512 0 0 0 0 0 0 0 663427.2671 570248.1514 863235.3858 0 0 0 0 634108.7356 0 0 0 1121993.598 0 0 0 668528.1326 588518.6 0 6676961.686 0 0 906090.9238 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2803359.127 0 0 0 0 0 190586.2159 0 0 0 6237058.83 3210454.12 0 0 0 0 0 0 0 0 1202488.743 0 0 0 0 0 0 0 0 970411.4301 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1046477.779 0 0 0 0 0 0 0 0 0 913594.967 0 0 73766.26911 0 0 0 0 0 0 0 C06781 7-Methoxypradimicinone II M+2H Unique NA 290.577 86.5 4 290.7651_58.6 3969508.178 24086830.4 21320490.49 18874235.34 4379033.427 2472711.337 4278560.212 4236825.509 2784184.915 2386860.887 3855922.238 3308206.118 2692406.268 1965899.115 3429019.466 2679998.686 3815809.243 5195485.203 3274257.756 2428915.107 2618754.358 2481428.239 5359529.298 3106497.967 2695867.658 2934706.839 2748128.571 2482986.818 2759759.544 2641418.958 3056896.822 3427517.763 2844687.474 4251013.515 6144257.423 2043971.265 6572070.806 3928516.733 4254070.818 4659836.303 3298681.34 4066297.859 5396597.496 2540665.235 6173985.95 2166595.112 22304158.6 22795055.7 17204685.55 21123324.05 22259702.6 22096641.94 5774837.431 4818535.64 4512262.673 4678418.341 4685962.501 6749509.45 4979698.868 1353083.326 4991027.086 3463341.892 4158043.556 3365297.253 4327499.417 5411976.406 4696901.579 3840803.349 4116069.828 2644443.476 5629661.861 4677973.061 4054826.718 4061100.139 3971927.087 1746360.912 3484216.476 811404.4029 4193092.127 3160195.943 2352514.197 4596388.972 2111818.277 2104063.272 5501499.098 2810561.657 5564777.147 3155212.464 3795268.112 4309019.288 3526623.598 3456612.768 1852401.209 2211145.542 20200397.97 21585479.43 19798443 17655332.07 23360616.69 22663551.97 4179386.578 4382431.622 3682619.494 4598642.339 1865537.022 2654420.193 3321666.239 3864154.464 1199038.273 4328859.361 5211653.199 4935467.641 2947604.157 3723949.679 5759632.638 4776499.469 5543973.848 4408937.111 4744078.205 4966279.535 4362782.415 4971168.09 1902014.991 2153092.869 4008663.853 1988156.752 4460205.235 2662663.671 3643370.732 3424932.874 1693585.952 2226845.397 6291382.017 3024852.468 3810826.864 5005211.676 5312364.559 3886347.792 1455108.508 3673853.412 2382688.376 2823607.486 22752725.01 21281662.8 18320430.67 16423542.99 22139667.41 22168693.17 3567496.353 3348505.248 3916865.356 1713317.605 4068587.293 4496627.338 3395087.716 4933898.027 3510786.294 3523242.797 6174322.663 4003570.466 3367098.263 2096849.4 1124541.064 1656990.561 1583837.465 2413541.923 4973775.382 3571007.891 3637796.224 2515216.249 1968513.6 3919723.449 3333212.877 3555828.106 2899436.206 6444803.566 4789798.104 4227156.128 5024048.487 2312383.475 3764848.169 3086960.711 3748107.772 3911264.026 4822446.032 3512157.589 3310207.322 22168543.92 22773893.12 17673923.42 4184848.956 - - - - - 290.7651 58.6 4 290.8473_50.2 15751610.23 90624869.45 21126615.57 26619431.17 13549428.5 12669819.3 24124328.81 24342076.26 17912722.03 22638145.12 22026880.07 18197068.42 16488913.15 19527228.79 22027643.62 21543275.76 19001064.22 24919598.9 24981718.83 20449344.36 19583195.13 23981654.05 19265168.95 21053235.66 14193066.16 14679151.94 21864429.34 20635537.01 21707889.7 28253941.46 24417533.09 29601501.56 18473022.26 22777155.05 23961759.39 18957605.69 10960985.31 25571858.87 33047396.66 36779211.51 30059345.64 21290037.76 23323514.67 27315821.1 16376053.42 15721268.67 43504263.14 42700427.91 36977250.36 80277037.28 33896543.84 37545230.33 15180968.38 14809716.27 16150687.68 18188873.53 26504674.8 28593418.28 21974061.64 8968689.768 22913840.81 18516926.52 23737817.13 19987615.21 32193609.48 25737819.75 24408703.02 22370082.78 26920401.25 16144586.37 24542866.81 20891989.61 20847789.3 21037942.6 21159482.25 20280610.66 26450771.16 31087413.94 15214001.47 23573332.52 20105370.04 28981202.93 10073060.57 11199853.38 24248276.14 13868517.34 35302319.81 27196550.78 26054427.45 20652992.7 26769958.34 20413877.71 16343841.99 15508288.69 49536491.69 56821954.46 40280130.03 48079554.79 56280028.64 50941682.28 22671726.46 23823467.92 15962847.83 18499324.18 12994473.27 30370977.06 23334187.18 25177853.75 16820405.43 7938636.59 19048738.07 24872774.52 24403073.32 18176401.81 31450119.46 20295273.67 23269701.17 31245313.74 31756525.53 27285708.7 25839036.56 26112327.58 14030832.4 13344811.61 14733409.17 16512856.83 27469010.47 23594033.77 9462669.596 16468979.03 22147252.09 18786337.19 15044182.56 21185469.07 9762570.389 27592308.32 22318540.27 27143153.78 19578641.35 32356627.44 21281116.48 20833350.94 59288216.46 57522843.42 43247491.33 49999011.2 55886133.02 53180223.07 20714339.35 21460756.11 24910455.51 26807487.99 34125835.73 33170261.74 21468677.53 22072327.09 29036375.1 23581804.2 24986144.92 18299144.01 16773053.01 22061003.33 18079523.17 19802848.08 11327971.34 16428963.34 21553196.6 23267559.27 23132434.84 18076824.51 14292250.31 23333912.25 17974932.46 20488531.79 23981432.32 590689.7169 30839293.95 28557911.53 6063744.401 16154956.02 25298289.84 13700564.49 28545840.31 24017694.06 26867121.74 19557047.26 20425418.84 55745189.32 55960187.87 44439985.85 12363930.82 - - - - - 290.8473 50.2 4 290.8549_57.4 8131297.313 21684122.61 26506122.27 28729744.52 3576130.313 393873.0845 22792487.26 18905423.81 6526456.416 25112524.82 16930630.59 9357153.196 5807018.869 10110783.08 15062765.55 9657734.25 7048367.489 6131539.134 8732334.787 13465922.5 7580679.482 19367781.07 15243443.75 12124387.82 12700256.29 4180397.807 15426119.41 6702692.99 15422524.31 6757292.302 8772977.234 20299881.57 5055591.602 19273852.93 12414265.75 6134808.861 3375924.197 20073915.8 16377863.64 556444.8031 13353527.22 10302806.88 22089445.77 12248660.06 5804651.364 7124226.92 9995642.802 48823008.71 20554504.46 10285901.96 32100562.6 33137043.64 12513499.37 4164451.761 12852963.06 10672061.32 26409426.71 25958272.91 13972522.78 8655668.053 14515681.5 9360406.562 5788241.834 16332633.32 20043442.13 3470203.264 9178846.228 16981850.76 18928801.12 8265430.698 11547905.2 3301800.233 18385601.63 12028952.04 4831692.995 7914687.423 14664145.11 0 5921673.632 22040880.79 19693963.67 13380644.06 3473626.866 13073015.14 451492.7397 2763321.874 0 3056968.343 4784087.976 2246133.93 13099508.9 17192690.51 8808152.442 6741434.657 25024253.19 60060794.56 9344016.612 6960406.76 34925046.68 39636503.51 16666924.58 16462376.08 4216773.757 4132446.38 13001559.25 18100610.54 1566804.619 10535505.89 1998835.789 4750836.761 17207643.22 12501761.23 15778979.83 11091310.85 18145639.79 16399897.5 20266228.95 19278154.27 18170461.86 19003730.74 9512930.526 23724062.94 8818668.019 7581132.727 11227696.22 14582012.32 4386165.613 13673483.41 3474269.038 7856219.502 8531180.924 13033058.38 5751693.887 15110575.62 3561319.408 8730200.87 16173741.33 9720008.316 3268637.169 19033294.27 2789719.998 7516813.396 57378577.33 41083763.01 16178084.24 7506770.092 40938182.25 39001998.79 2833197.794 3145358.874 15328737.34 14923757.84 31150073.39 0 10056589.25 3550470.918 26620751.75 0 21250537.56 13349701.54 9090293.455 19886061.87 12228513.22 0 6678149.665 4129992.005 14288987.38 3592258.137 13333177.14 6318563.27 4237383.368 0 8270817.636 14049105.38 14317001.14 3043363.084 15139604.32 0 5205659.168 4524962.436 10251673.85 10709016.52 3079863.755 16498134.15 18476046.38 12939012.71 19570875.1 24477964.15 55295727.88 8772655.779 7480339.799 C03434;C18240 Tetrachlorohydroquinone;2356-Tetrachlorohydroquinone;Tetrachlorocatechol;Tetrachloro-12-benzenediol M+2Na-H;M+2Na-H Multiple NA;NA 290.8549 57.4 4;4 290.894_68.4 0 0 0 0 788615.6577 1280761.959 818198.2569 0 1064961.043 5419099.109 1854311.552 2483218.938 1326725.674 2407250.829 2341190.687 1271463.487 0 1236499.836 1006396.902 2367133.898 1612626.124 1512857.875 758549.0487 620243.4907 2209513.639 2690553.021 0 2279434.261 1097146.118 12067559.97 923322.249 1379192.063 0 0 1743400.179 5284524.681 1107388.006 1295398.249 1211592.484 592091.8314 2750711.547 0 1282350.018 0 426222.6669 0 0 0 0 0 0 0 0 812702.7732 0 816337.4604 0 0 0 1163598.526 0 0 0 0 0 911303.862 705103.5193 0 0 0 949595.9409 685128.5902 2348749.753 527762.5679 721344.8523 653742.3748 0 17391793.3 1859962.164 0 0 761378.9661 843281.2334 0 0 4721216.647 11179810.15 1117947.181 801203.1452 980925.5162 0 2383822.646 733753.2578 0 0 0 0 0 0 0 0 0 0 0 0 0 16492574.3 920781.9932 962148.4052 1523887.676 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1112927.372 1019841.486 0 583654.2666 0 0 0 0 0 1066120.86 0 1362034.968 750192.6552 870280.2015 0 728198.6046 437601.0884 0 0 0 0 0 0 697870.0203 0 0 0 0 0 1127198.536 0 0 0 0 0 1136264.397 10513897.52 0 0 0 0 0 0 0 0 1069223.935 9250985.12 0 2204397.249 0 757665.4911 0 0 0 864339.5257 2290458.414 1534741.434 0 0 0 0 0 0 0 0 0 - - - - - 290.894 68.4 4 290.9038_66.2 0 0 0 0 5271546.103 7903952.506 1623577.437 4874016.49 2946671.675 6000256.321 7805840.453 2406913.889 3113072.367 5134809.787 1919455.634 6646276.827 5422316.691 4534933.518 6667055.767 6219909.99 1283155.51 7093385.574 2638524.209 3379460.428 4642661.877 5484058.68 1988744.299 0 5104923.616 15608903.28 0 3900841.207 5019911.101 4726644.547 2649463.488 0 0 1953997.547 2338378.118 12237475.34 3662854.188 3709558.956 6473030.12 2786455.512 5748650.164 5773659.187 0 0 0 0 1911275.167 0 3631558.454 5607246.633 6337186.959 1474022.436 9280811.531 1445527.529 2836168.218 971884.3994 7264367.651 3808700.349 7436551.669 2204214.903 5506873.879 622606.2848 3629196.924 3564409.094 4465285.671 4398046.767 973329.6208 3087154.58 3869757.404 4849142.857 3571934.097 3004220.497 3209119.66 0 908344.3354 6551443.325 5438930.941 1896078.843 1468911.562 2409212.167 3887430.266 1453892.03 20042279.35 1701436.494 1500140.784 2415248.534 5631081.514 2468433.683 6077946.303 4620900.155 0 0 0 0 0 0 2949240.602 2716593.907 2448520.691 2275796.123 1524980.87 2308680.786 1925086.464 2084234.85 2143334.843 1380041.129 5516462.055 0 4614034.299 3069055.188 0 0 7306494.123 5126916.609 0 6097949.316 4133731.738 18050767.19 3887211.15 5174584.76 7576645.138 2798659.796 2229492.537 12743167.38 1827898.219 0 1996175.822 3588076.577 3880767.159 1703833.712 1993308.3 1850903.558 2104185.226 4551853.962 2344914.692 3167960.241 4518779.286 3749386.279 0 0 0 0 0 0 2101831.196 2200857.812 4853509.401 0 0 0 1952851.701 2088083.204 0 11550627.41 0 3687158.314 1952755.587 4879555.534 1242767.366 12241547.97 1255098.263 1849866.21 0 1523265.035 6747996.101 2361735.926 5801676.839 0 2879105.461 3941782.712 13017051.77 3270720.835 11158687.35 0 3977678.692 5910963.821 1725181.266 3052691.519 1656437.482 0 2990252.813 9816861.857 3355142.556 0 0 0 0 - - - - - 290.9038 66.2 4 291.0313_11.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 62091.83485 0 0 0 0 0 0 0 0 0 0 0 0 538870.5371 82691.95477 60549.4048 0 0 0 0 0 0 0 0 91020.29709 165259.382 1406989.576 161319.5425 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127566.6158 0 0 0 0 0 0 0 0 0 0 436015.0972 0 0 0 0 100689.7548 135747.7875 115672.6933 115647.3332 0 0 0 0 132239.8506 0 0 0 0 0 0 0 104492.7656 188281.579 112923.0918 0 0 1240890.254 0 0 0 0 0 0 0 0 0 0 0 0 0 174211.5975 0 92602.64035 0 0 0 0 0 148821.2876 0 0 0 80027.57269 91127.49388 192052.7156 120774.7256 129255.2117 107694.1053 148666.721 0 0 208576.5634 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234811.5925 237697.6834 149579.9617 0 0 0 0 0 0 0 0 0 0 0 0 272186.9073 128245.1572 0 0 0 0 0 0 C19009 Oxydisulfoton M+H Unique NA 291.0313 11.6 3 291.0452_40.8 7375413.021 0 0 0 4095622.291 4497389.875 3511494.513 3028452.135 3246111.306 3936246.912 5507744.591 0 3136421.414 3726567.767 5057174.435 3611217.226 3633063.534 5222410.844 4906400.691 2285384.486 7090452.669 5110054.36 3278217.51 920965.7564 7045676.282 6640389.891 4479285.603 5083835.602 2793101.354 0 2336712.528 3801078.15 5573859.431 4317471.856 5366045.116 3170757.99 4556146.3 4884680.99 3131007.315 1744094.966 1367304.11 4826027.85 3297683.518 6055079.816 4165798.539 4688429.287 0 0 0 0 0 0 2642361.567 2870243.111 2745184.499 3722521.169 3395199.086 2979847.529 2905969.518 4339011.687 2671573.646 3291576.047 0 5172040.327 2273200.505 2398160.637 5108397.584 2904398.269 6985524.28 3583909.129 3615645.907 2075567.976 3038738.188 2915114.521 2138669.76 8231720.029 3751142.369 3897513.878 3490937.598 8147811.718 5028274.447 5063053.879 4379424.24 3594398.435 4795510.819 6552106.596 4800768.08 5300605.198 2590981.28 4820567.318 4900758.948 5978769.712 3875906.562 3826017.446 0 0 7211283.906 0 0 0 2717094.974 2454702.408 5497741.849 7592155.475 6703421.492 1764709.438 6169234.652 3273789.911 2290145.681 2595389.769 5661416.357 3804229.319 4019916.061 5638821.694 4815583.323 4486368.609 4808873.429 3372420.335 2946356.201 3488437.6 2951772.957 2741396.901 3683473.93 3704441.215 6411316.122 6563013.064 3571445.358 7327941.026 4841343.771 3526250.957 4577470.775 6298466.246 5745089.654 5091749.154 8970012.813 2953763.429 3675726.853 3647184.553 3692210.365 3827213.793 3500625.968 3061105.709 0 0 0 0 0 0 2722109.363 2949281.432 5137214.93 4399812.749 4698367.587 2560222.182 5404077.964 3338466.813 1627547.069 479153.672 4413466.17 4590718.69 4590733.999 6350116.296 0 0 0 5868652.017 5083741.418 3197483.749 2637143.395 3062779.607 6591815.05 2145909.795 2490326.693 7413429.409 2247822.897 4394222.721 7282404.03 2899664.73 6331820.992 4862009.95 4326000.214 5669394.147 5797316.173 7769009.058 5409096.576 2844593.782 3156298.182 0 0 0 0 C05382;C06222;C07836;C07838;C19878;C19880;C19882 Sedoheptulose 7-phosphate;D-Sedoheptulose 7-phosphate;D-altro-Heptulose 7-phosphate;altro-Heptulose 7-phosphate;Sedoheptulose 1-phosphate;altro-Heptulose 1-phosphate;D-glycero-beta-D-manno-Heptose 7-phosphate;D-glycero-beta-D-manno-Heptose 1-phosphate;D-glycero-alpha-D-manno-Heptose 7-phosphate;D-glycero-alpha-D-manno-Heptose 1-phosphate;D-glycero-D-manno-Heptose 7-phosphate M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=JPTRNFAYXMBCLJ-VVXDDPDLNA-N;NA;NA;NA;NA;NA 291.0452 40.8 3;3;3;3;3;3;3 291.0681_71 0 1994654.976 0 0 5450380.061 5397562.362 1435392.728 2704656.801 5192652.567 4380619.035 4211877.916 5406778.883 3066218.453 5982340.544 2867280.164 3306162.27 2260730.25 2262123.863 2841304.023 74819.03789 3916749.19 1758184.918 2107546.713 3282050.223 4269052.923 4452001.223 3713883.583 8514192.218 3222582.643 2733652.236 2060630.415 2739625.252 6183799.242 3971265.696 2390787.12 8217209.371 9616523.364 2035831.231 2879926.63 2938164.373 791432.8203 3968483.002 3525711.652 2663224.003 4203939.88 4164570.609 0 0 7652852.518 1015497.923 0 0 1914559.457 982835.5065 1855522.982 3263288.129 0 2602547.951 3905864.769 4388956.521 2452538.663 2727212.563 4363693.344 3959208.844 2307633.226 1451309.373 4815350.715 2350328.305 3002078.169 5018034.955 2319394.03 4037983.724 1872235.289 1037247.862 5374364.895 8551989.302 2437234.523 2538882.726 2847594.33 7386661.654 5466727.352 3421724.649 3824253.645 7256251.854 2743098.307 9383399.126 5341742.302 4357737.926 1728830.629 3810308.123 4735474.214 4458281.268 3773540.678 3668044.907 0 0 770183.8944 0 0 0 1266483.661 1988076.898 5247552.851 4310454.041 4701580.506 1886320.503 4503380.201 2270766.672 2524506.695 14272209.89 4572690.098 2243523.85 4813263.387 5428456.799 4374395.023 2874196.261 1810378.099 2584025.106 1963686.338 3065992.208 1201597.415 1737893.832 3309843.546 3551945.025 5497472.398 2903680.338 2234831.527 6433034.378 4184441.274 2946457.779 4957539.375 5429998.219 4388529.161 3283189.59 7520553.526 2089072.169 2846770.65 3450035 3977827.553 3222916.264 2710625.389 3252358.221 0 0 0 0 0 0 1046031.555 1270813.611 4303897.179 4974860.225 7148137.821 2351471.488 2372434.645 6698320.54 2610581.721 1756045.69 4049107.217 3487590.519 2664602.133 5245936.213 3112102.565 1681242.508 991425.768 4217749.225 5071807.487 2791610.516 383276.2798 3886632.776 5781980.096 2871972.804 2801882.752 8026041.507 3349222.104 7999054.779 6038019.067 2560906.232 2547684.622 3463249.718 3312315.695 5883885.829 6867217.281 3350225.381 4456121.687 2651637.798 2641655.51 0 0 503228.6632 0 C10074;C17471;C20445 Jacareubin;Ophiopogonone A;Dihydrosterigmatocystin;DHST M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple NA;NA;NA 291.0681 71 4;4;4 291.1444_31.9 0 0 0 0 0 0 0 0 0 0 0 821180792.3 0 0 0 0 0 0 0 0 0 908011497.9 0 0 0 0 0 0 0 0 0 0 177116956.9 0 0 0 62618763.47 0 0 0 0 69749542.99 0 0 0 0 0 0 0 10247285.65 25363817.26 24232670.15 20349513.18 25825835.63 0 0 1233596981 12487949.93 0 0 10039634.14 0 0 0 0 0 0 14080185.77 58209549.73 0 0 0 23696777.79 23936764.42 0 0 0 0 0 0 0 0 26822269.65 0 0 0 0 0 0 0 0 0 24720216.86 23661631.56 21652366.68 25784611.75 0 0 23729270.78 23346778.15 23930297.59 23917156.43 0 0 0 0 19639667.2 0 15497919.97 0 1347430830 0 22502089.35 0 0 0 0 186024489.2 16528658.58 0 23619915.48 23745680.21 0 0 92265269.06 0 28165053.97 0 0 0 0 0 43096353.31 0 0 0 55138823.46 0 0 0 24178887.48 24384833.37 23931792.16 23102272.23 0 0 54422943.28 55300030.76 43381197.42 43230452.19 0 0 0 0 0 104466743.6 0 0 10145214.65 0 0 0 0 0 0 0 0 42211589.95 41160378.12 0 24209390.22 0 21298602.94 0 0 0 0 0 0 0 574596019.8 35402725.84 49239778.89 0 0 32676587.14 45552549.83 51478528.18 53106721.69 0 0 C01965;C10734;C10735;C10896 Trimethoprim;Pteleatine;Ribalinium;Benomyl;Benlate M+H;M+H;M+H;M+H Multiple InChIKey=IEDVJHCEMCRBQM-UHFFFAOYSA-N;NA;InChIKey=RUZDYQSFFIVRRP-UHFFFAOYNA-O;InChIKey=RIOXQFHNBCKOKP-UHFFFAOYSA-N 291.1444 31.9 3;3;3;3 291.1802_24.2 0 0 0 0 6507449.742 4018319.953 4552904.042 0 0 0 0 0 0 0 2523650.48 0 5071329.681 0 0 0 0 0 0 0 1406383.596 1210819.724 0 0 0 0 2232729.892 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1976161.088 1868928.633 0 0 0 0 0 5711883.474 0 0 0 0 0 0 9783998.447 0 0 0 0 0 5635077.875 4846347.447 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 677228.976 1911844.536 0 0 0 8769391.342 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4965628.124 5810221.07 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 719179.0858 0 0 0 2253460.159 0 4172954.526 2510482.631 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5534309.97 5543437.326 0 0 4199187.863 0 7044573.454 3512286.606 1944498.383 3428199.311 0 0 0 0 0 0 1338640.728 0 0 0 0 0 0 0 C04265;C18056 alphaalpha-Trehalose 6-palmitate;N-Desmethylzolmitriptan;183C91 M+2H;M+NH4 Multiple NA;NA 291.1802 24.2 4;4 291.1934_30.7 10294733.79 8079557.068 16324549.12 17740077.17 0 3343361.552 0 0 1232110.638 0 697945.0877 0 141707.6307 409214.4169 0 0 345284.3152 0 184785.2271 0 289621.0356 0 0 3604608.721 1893483.882 98524.77026 0 0 0 4385117.551 0 15038557.84 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16293540.79 15157825.36 8577829.812 6462160.777 13595246.32 13387697.52 7577036.418 1636551.235 678875.4683 693354.239 0 877267.6582 717183.4262 3457709.627 1843361.15 772912.7849 917465.7891 735557.1574 784436.0473 1048834.909 2172684.606 1065821.032 0 809975.4371 1154848.794 762708.5548 2315217.691 3224233.172 897740.1866 755905.7348 742750.1818 742369.636 939083.1745 830546.4824 698547.6271 714770.0831 9012233.45 659903.8745 799951.1775 0 742490.3676 719986.9736 976656.4407 774496.4608 708633.0573 654592.0086 0 932059.4962 12409328.37 12245257.1 6752296.062 5689722.79 13646687.98 12581194.95 1044381.324 1106789.573 422725.5038 424347.6317 496051.5732 4912325.627 6076379.573 447248.5162 530004.145 751842.4288 411951.7569 527520.2512 9443319.629 373052.3143 653299.5836 655783.812 395905.0068 0 459419.3278 435345.7723 2662545.228 446336.7177 424697.6927 460414.2909 0 828317.0393 0 544601.1204 471376.6223 608989.0879 437134.2294 913498.3299 0 1390285.114 465933.9432 519025.7496 0 398853.7521 508064.7569 461608.7151 566302.5607 0 12053444.67 12486804.31 5736071.739 0 13627878.74 14774041.71 0 0 0 0 0 0 0 0 4673469.614 0 1921605.231 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7700763.708 0 0 0 0 0 0 0 0 0 0 0 0 0 13766828.13 13501554.06 6272018.639 0 C14043 ML-236C M+H Unique NA 291.1934 30.7 3 291.253_10.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325491.6411 0 177654.517 0 412195.3883 0 0 305267.6044 0 0 0 0 0 269378.9762 0 0 0 0 0 0 0 0 153635.378 0 387302.5036 0 0 242033.3938 271783.6252 0 0 0 0 0 0 0 140138.8595 0 0 60444.33497 139622.3918 4316911.789 0 0 0 0 0 0 0 192191.0811 0 0 0 0 0 0 0 0 0 0 0 55418.74801 155644.6979 182345.9169 1631836.466 61782.21707 104839.5566 0 0 100829.0595 50923.80005 0 0 0 0 0 85623.1817 0 0 0 0 0 0 0 0 0 0 114922.5948 94763.35821 136323.3936 181820.1114 0 0 100073.7948 0 3051490.389 165871.1537 0 189548.9639 221172.2838 150098.4521 117582.0863 0 140275.8369 101757.9952 192181.3732 0 0 124744.1 0 0 0 0 151401.5041 201273.7686 152751.839 149186.7596 0 98081.92327 166710.2571 886824.1121 0 123339.0459 0 138143.7818 0 0 0 0 0 5688693.802 0 0 0 0 95928.29531 0 0 66238.49579 80305.47594 0 170927.6458 211971.1983 182546.3938 0 115623.4481 114816.5746 0 0 0 124271.2604 114508.6281 0 0 190819.3397 0 127391.3757 0 0 86707.34975 0 86510.04157 0 55894.48512 103591.2924 0 0 0 194181.2487 168473.2777 0 0 0 0 0 0 C01930 L-Lysinamide 2M+H Unique NA 291.253 10.8 4 291.8505_49.7 0 7195080.461 1489557.825 1963129.14 0 0 557829.0847 2184603.074 1305035.741 519449.2509 283676.5319 0 1512251.888 1161721.689 2045352.784 961475.9327 1083170.967 1097169.821 1186326.234 529852.2053 1867400.4 693854.1454 0 0 0 1761807.963 1836931.468 626595.5726 1343837.093 6715955.2 0 1821882.9 657381.3229 725011.7849 585627.9 0 0 1438197.142 1183310.779 914799.2347 496870.1132 0 605229.5782 1101016.867 0 0 2080620.719 613855.8327 3565091.061 1478248.463 6114399.346 4302961.393 833069.5255 859930.9108 3404931.553 2067683.923 932805.5883 1068243.883 577949.4485 2102792.406 1383425.641 3651947.95 1672469.018 882443.4521 1094157.741 898281.0715 763963.8461 671493.8801 1235715.315 1955458.001 1026389.414 1261095.158 1190763.357 697460.2635 892806.0082 765870.7459 1232082.267 2114261.098 1483218.092 2340998.338 1245799.277 990087.7679 2636239.268 1238610.425 1878943.581 0 663981.632 927651.3457 815838.9372 610094.589 1090261.547 3021622.027 346503.1493 439796.0226 1516388.004 1785115.148 1814996.779 1983405.339 2283109.381 2063163.415 709757.1673 674928.2824 2724907.578 425912.9146 1980454.694 855558.6623 645548.5303 694032.7929 2362934.874 0 0 770189.5948 1030488.259 1861607.692 505235.107 356377.7737 716422.1261 1289463.288 721077.3685 921958.9246 832336.4998 863602.1773 1492692.807 0 3482080.722 789837.2168 898279.3744 589191.0381 0 6867678.416 1404876.686 841175.6486 0 4272236.928 0 1018313.725 2153484.998 1610571.565 1132986.119 1046054.553 575162.5436 432262.8745 2432815.235 2475240.708 1927905.085 1711449.495 1857986.846 1885169.398 923390.3092 833764.6991 704166.7356 596976.2721 1299880.287 961041.6333 838064.3968 747379.6634 2321778.332 1462471.276 1658573.66 2229829.937 1906573.957 717037.2988 0 0 0 1127949.438 701006.4841 857976.1758 862321.9605 2241370.122 2792320.467 2653728.515 816864.8153 825172.3264 2453250.5 0 1076437.778 689764.3284 0 1708111.48 773213.4026 2956929.188 1153479.442 930642.6475 872995.271 805373.3508 893400.4004 2275050.502 2052379.621 1795913.8 1852742.145 - - - - - 291.8505 49.7 4 291.9267_131 0 0 0 0 0 0 789680.055 586223.5275 0 1442243.151 459223.8817 414514.9937 578304.327 722886.7084 826624.0067 0 0 522630.7159 923713.2628 534731.3238 604251.7486 0 658238.9326 491624.4807 0 358518.8219 743838.9304 650712.0811 790837.7371 0 0 539011.6137 1390761.425 1058413.576 788103.6428 0 0 0 625216.1321 568087.3497 0 0 737135.3195 0 0 0 0 0 0 0 0 0 638532.7699 955453.0943 411875.2095 0 749287.2529 587450.9765 928049.2159 892067.4085 1157466.669 881822.4496 640496.7893 2238919.669 555494.4633 1433816.891 908498.8934 666777.0073 441424.6508 524196.9457 819493.6061 474590.1931 888662.7481 996583.8563 822522.2122 693672.0958 1093198.12 1184687.023 1225891.267 860272.0872 574403.4403 0 965043.5603 577290.8459 1303842.574 359689.567 671151.3404 1188932.403 863819.389 433815.6742 1069612.958 826776.5969 158483.2122 721725.0642 1498431.237 0 0 0 427125.6709 0 685259.6321 698493.0707 957047.3195 1356818.18 951759.8875 855239.0946 1652853.437 1727921.335 1941841.947 163033.7654 0 0 613028.1124 167698.133 1621730.183 1730029.516 1090059.209 823852.6308 1175418.784 919091.3345 946200.0054 861304.92 677992.8781 698190.4037 884881.4775 760835.2222 336485.9067 685189.7091 935651.6124 492108.6666 165508.5423 211497.4382 1301337.728 1003504.95 608104.0306 1010996.706 1508980.747 0 334080.054 678508.0613 0 240635.3762 258227.5186 186810.103 0 0 166968.4277 0 1044350.385 922628.8093 414553.6818 1925099.938 1486432.299 1472211.083 752628.7364 451423.6469 948929.5115 550730.8642 450004.1552 889560.0444 0 680729.0829 0 0 0 918345.0214 1296276.957 1004173.314 850544.7336 945141.1321 609357.3829 973344.8999 0 0 1252753.33 979582.3791 252460.7496 856993.2627 1527065.988 531104.5343 290690.376 1293425.81 705954.4823 1173587.246 1722043.592 880885.9574 794987.9725 487354.0781 462325.9216 0 0 - - - - - 291.9267 131 4 291.9466_71.3 859001.7802 0 223126.7235 400913.2592 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 489176.4409 556031.7719 0 177336.6614 331018.53 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232583.7528 298353.6725 551925.4782 0 370126.7687 427861.8842 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292729.0573 356873.8323 344429.4006 281431.3523 420307.265 389957.5294 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397863.9989 1377038.045 602230.404 669146.8535 - - - - - 291.9466 71.3 4 291.9511_292.7 0 0 1938593.24 482716.8746 1982251.637 6015694.256 2512083.374 4473206.879 6646759.258 8809836.291 9855659.853 8632409.595 9045958.994 6499628.984 5410499.801 7707687.364 4126325.241 5198533.273 10457404.93 7488020.714 9662752.685 4268420.59 4869399.37 6315991.67 12892030 13049577.62 6076557.814 7892449.256 6598666.735 4312390.963 5207824.674 6762990.479 10122585.34 5976626.315 7173679.151 8181224.911 8703906.207 7378870.709 5563152.79 6281562.324 6233314.73 7478569.773 9606709.726 8306949.938 12169711.72 8904556.591 3349975.224 0 0 291397.4613 5124577.978 5686863.167 3601788.649 4582560.18 6797169.396 3739413.915 4894436.478 4990279.817 7949351.467 7414940.846 4613289.971 4462880.192 11994078.76 5264145.09 11173199.74 3995830.192 6736281.136 6855261.36 5817257.839 5594387.905 6715489.383 6216371.293 4925519.833 3522751.168 6323569.692 12279418.79 6525193.947 3814759.678 3680254.81 5849822.209 3566525.582 2551228.959 9832845.005 9322943.175 8443887.481 7003006.509 10664160.42 6392640.593 6430888.709 8115401.444 6880655.446 9943793.589 13393058.11 9096557.845 8381736.883 6872168.96 1588099.55 0 5078669.43 5472782.85 2999620.723 3399949.892 14010648.9 6341099.917 7637532.251 7515267.045 6729569.648 5374795.836 9040919.334 5157581.86 5023408.066 3580111.944 11085463.31 7733135.454 4309219.995 3659053.5 5920886.542 6693012.417 9121111.048 10384317.02 4405362.946 3732299.03 6954351.018 0 8903499.77 6498377.746 6347210.538 7425088.627 11128082.01 7396211.2 9110322.915 6895513.937 8985803.601 6506866.262 6492528.808 4494206.557 3867635.604 7312838.796 7939273.674 5238563.172 11386542.56 10385359.66 5981194.049 4149896.949 0 997475.5278 4076323.747 3317824.022 1992120.523 2724501.247 10709650.76 2860803.963 4093651.794 3742217.429 7228170.093 7399688.861 7221326.393 8423082.436 4278922.98 7476899.282 11708646.85 11505073.07 12103221.8 9097755.239 6608515.364 9050103.932 7354604.673 4007524.765 3393616.465 9492409.088 6038719.998 7053671.817 3842535.2 7121026.886 10999925.03 8248182.363 10406811.19 5805975.392 7607509.995 9496792.328 5393157.028 8796323.059 7577877.095 7148229.644 4625093.072 5402614.601 3890356.356 4854645.217 4186110.413 940960.213 1848674.951 C04205 N-(34-Dichlorophenyl)-malonamate M+2Na-H Unique NA 291.9511 292.7 4 291.9513_144.2 0 0 2561257.602 583184.2419 1065881.04 3330713.069 677808.6471 1709714.838 1921731.17 3738321.735 3933523.28 2629087.512 3407883.626 1582793.131 1647650.965 2713365.774 2403831.929 1370289.763 4385895.85 921078.5173 2637017.611 5053133.215 1032422.738 1679931.915 3783826.861 1323864.139 1197549.372 4823019.336 1942937.627 2544216.923 951182.1871 1862904.229 3013847.251 2757654.008 2160979.75 3042536.894 2089295.996 3622066.34 1491198.899 1455554.62 1532678.792 2886718.439 5356380.591 3277287.352 4448892.512 7589908.176 646904.3836 526944.8509 0 76962.56296 3906635.732 6490422.323 1197309.448 1056265.25 2550929.148 966936.5947 2128279.27 1393024.124 2143551.318 1354368.617 977925.9774 892079.9983 5309758.962 1865972.81 2160108.166 956698.511 1615479.805 2722001.743 1479625.067 1279579.035 1960199.306 2915292.891 831969.8027 1186192.318 2814734.018 4983168.54 1458529.012 739794.5884 1483401.98 1323087.881 2128758.845 613606.7372 2684089.158 1626606.882 5620004.576 3134693.115 3583694.999 1574191.872 1133775.214 4080455.41 1592919.895 3651763.204 3500824.897 4635842.791 4145096.959 2380048.698 465114.2088 857860.3186 6314168.844 3460999.639 1278529.288 644085.752 5290380.105 1528926.522 484308.8295 2826377.682 2016802.789 1513056.443 4530201.055 1634983.94 2367965.546 1023569.254 2738938.112 1472016.001 1134515.019 607174.6692 1487156.518 3841170.2 2132943.298 5286605.718 843301.069 644543.4799 3521742.464 1557342.549 1269748.386 3832187.991 962917.5078 3000758.927 2196083.59 1638076.873 2652509.747 929254.8917 1201433.434 1192520.818 1998339.541 1745213.221 403920.6042 2115344.595 4367475.058 896244.3043 6531229.943 4415548.162 2623103.534 3286778.132 0 265279.6496 4131095.578 3065224.119 499450.0301 477488.8453 5124418.85 565593.7923 983001.3183 637724.7937 1841239.34 2837796.859 1419911.982 1969981.942 1273353.333 1535783.797 7053432.954 1481063.129 4179694.479 3977954.39 2728417.787 3230163.472 1411546.331 783584.0928 638916.7031 2744812.195 2807831.332 1548009.635 637001.8484 3510198.933 3738009.296 2669189.688 3988695.667 1875545.816 1831802.38 3825348.694 1315587.957 3477574.305 2054150.343 3131206.808 1933149.418 2394224.676 5559696.169 1688367.537 1240222.709 547136.8933 875144.8233 C04205 N-(34-Dichlorophenyl)-malonamate M+2Na-H Unique NA 291.9513 144.2 4 291.9746_76.2 8019153.848 6225806.291 5697140.386 7931653.204 3339399.09 2912816.226 1619854.754 1848428.331 1046029.19 2319673.336 3230348.551 2624963.661 4695296.669 1120640.432 1384476.09 1679601.285 1058635.605 1315095.504 2886517.533 1312679.496 2501446.604 2836891.391 3037180.227 2212314.45 2756257.131 2892799.153 1740799.657 1895287.249 1630837.747 1957544.638 1702269.255 1332057.221 1427740.078 4026012.847 3124518.014 1092940.008 3458818.776 1896372.216 2792639.524 5465545.458 3421218.536 3411581.349 1278907.734 2331504.168 3163665.841 3725514.718 11801921.42 6656095.937 14574407.14 7707396.963 11732877.55 8037917.565 2134095.193 2201738.847 2193401.115 1257113.861 1703336.567 2090200.517 3050613.594 1940060.232 1489203.013 2213166.785 1426668.75 2117467.79 2571333.099 2892568.124 2278152.778 1637425.644 2630391.397 2695003.726 3483775.254 1456221.929 1985104.227 1753315.853 3686109.753 1021456.762 1912771.952 2523302.339 1854750.619 3765113.551 4401178.481 4146721.381 3298532.532 2056536.399 1498464.719 4195921.51 3304221.516 2975904.384 2426273.242 1386495.434 2828655.379 2781267.869 4133185.775 1526337.366 14711315.52 13115116.97 8341290.887 8594407.228 12233350.42 8218985.309 1642084.062 1354239.943 0 875688.7942 2832440.944 1821120.58 4178113.122 1718249.601 1518972.303 1427712.731 3563809.084 814246.6008 6566172.341 2093643.138 3698447.882 2321768.288 2442491.394 2266796.525 5141475.165 630277.297 558013.1046 956636.0053 1669252.979 2129167.116 7705025.896 2619677.747 2597795.773 2818036.044 2809241.211 6390915.685 2901145.316 0 2033166.886 4488919.31 2347361.508 4515907.64 4418150.813 3846060.915 5920969.426 3894089.412 1595453.481 3203216.243 11981776.33 12059382.83 7983062.145 9260840.527 11884947.96 9851222.379 937700.0404 2223276.821 1400754.036 789616.8638 1489959.373 1381282.386 1202639.216 3128205.601 3370304.204 1471181.607 2591005.02 2499878.526 3539755.586 497662.1132 2958068.734 2135947.94 0 1216525.295 1102850.123 1469762.04 1838538.115 3542713.818 4339327.402 774031.3241 1588141.404 2247175.768 2724206.74 2746033.636 2380190.593 1523542.697 737616.5159 2630321.811 3849454.327 6636345.8 3351993.227 1677924.228 6144652.367 2320504.873 2569581.315 11363177.23 9947148.161 10779223.93 3173791.347 C03149;C18244 N-Phosphotaurocyamine;Taurocyamine phosphate;N(omega)-Phosphotaurocyamine;24-Dichloro-3-oxoadipate M+2Na-H;M+ACN+Na Multiple NA;NA 291.9746 76.2 4;4 291.9814_190.9 0 0 767154.9585 0 2770847.649 2618278.86 299323.1449 298022.7938 515656.4576 1012378.951 1120276.363 626733.1751 540378.292 885520.5681 279268.5286 858851.9174 390804.1493 113700.7453 411114.7274 423052.0169 775606.2188 1343459.239 814848.6223 385515.9546 1894419.202 2011138.482 250693.7145 604329.8394 601294.2171 442446.402 335891.3916 535382.3026 534739.8167 377356.792 441321.6752 492457.9192 632687.4086 387871.8797 191358.7307 422029.4598 316993.8738 658299.5173 697807.9921 611342.1205 1534900.9 1582185.67 0 0 0 0 1462157.728 1579477.746 0 0 0 0 0 0 1549478.742 0 0 0 862019.7591 0 360064.0137 0 0 412585.6179 0 0 0 0 0 0 0 452282.1793 0 0 0 0 0 0 0 0 985813.7729 0 1170957.568 0 351562.6946 597269.1918 0 429572.8035 958815.9457 799031.9954 774081.9827 713623.7536 0 0 467190.2376 0 0 0 0 0 516310.4131 0 0 1419693.672 445881.6947 663489.9413 0 0 750993.5541 562470.3548 0 0 0 506259.4696 539548.8914 411665.5041 392025.5734 0 573532.3189 0 636953.8653 612990.6795 0 422951.6634 887182.161 495880.0872 711980.014 1965776.135 0 0 978640.2493 562264.0095 402502.7735 0 765634.7879 680121.4432 1014827.073 752560.7788 534591.6064 0 0 0 1363254.489 0 0 0 629011.5852 0 0 0 617512.318 568024.9418 675426.9215 614821.1121 0 464300.4382 766915.5489 817212.236 685770.3839 0 0 693346.2261 634104.4271 0 0 483820.1117 605256.9516 377946.4177 0 203282.5421 681010.4236 1249121.864 870630.462 693591.5562 936735.6251 759396.6307 616003.2132 596345.2516 0 518267.1765 528193.6088 587513.9876 506066.8779 0 0 0 0 - - - - - 291.9814 190.9 4 292.0199_114.2 0 0 0 0 0 0 0 0 0 392124.7772 275249.5049 0 1390004.714 0 0 0 0 0 0 285323.2463 332313.3766 0 0 0 0 0 0 324385.5156 316831.2921 0 0 0 247732.2815 316422.4444 1430056.399 1567275.715 298360.7911 0 0 0 0 0 258936.2792 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1146456.363 885316.9464 0 0 0 0 314772.0412 0 393082.4334 867739.0308 616923.4936 0 658079.9634 597860.1066 389168.9947 192574.1443 610470.4568 297008.5641 0 971959.3287 588206.011 0 725672.3413 0 433668.3465 392972.1084 322707.1222 403462.7812 291025.5513 381035.1327 355875.4702 246927.8414 255448.6571 698245.1397 1355338.259 1058129.565 265014.2967 427651.2242 0 0 375625.6021 0 350428.0944 298982.6451 219331.1871 463329.5807 293688.724 0 561589.5336 1115191.048 590631.775 721830.3372 0 0 0 1658633.324 295186.3185 228648.9482 635190.5079 1000829.886 325919.9845 294827.7026 768819.5098 699363.7966 544973.5958 509883.8962 0 1050083.502 612078.5394 265809.2614 17317.47904 1583539.394 0 1002478.954 919468.0437 414035.0201 788015.9493 325692.4712 1551741.781 0 565773.9238 981176.6043 465324.5582 906290.2199 329673.9549 521026.4032 0 0 0 0 434504.8933 478831.4252 0 726118.9325 1003619.591 660615.7854 1165404.927 1528982.309 1785165.457 686794.9476 981078.1026 488136.6632 573946.8021 901521.4362 0 0 0 476886.6105 644570.6788 514579.1376 511233.2632 1197748.251 757572.808 483278.2834 0 314364.0775 721960.6014 218445.0979 613655.3615 350708.4768 0 192828.9388 372393.2383 351994.2411 0 1703946.536 666409.424 146854.3958 357101.4971 348894.5482 0 0 362764.442 C07886 Brimonidine M+H Unique InChIKey=XYLJNLCSTIOKRM-UHFFFAOYSA-N 292.0199 114.2 3 292.0309_60.5 0 1791500.251 1324239.737 1283626.882 3518711.207 0 0 0 0 0 0 0 0 0 0 0 0 2791750.523 0 1371271.919 1318300.159 0 573571.6181 0 2200018.801 2420603.275 0 0 0 0 0 0 0 0 0 787980.6938 0 0 0 0 0 0 0 0 0 6589057.412 1314459.614 1240882.144 1676473.513 3097608.604 3340375.767 3439699.89 0 1046210.141 0 0 0 0 0 0 0 0 0 0 3584864.586 0 0 1077307.245 0 0 2622270.76 0 1291506.031 2072188.797 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5258762.804 162331.9778 1215737.706 2459095.047 3032992.951 2612847.926 2905173.767 2271854.25 2116602.023 765240.7003 1168948.604 0 0 0 0 0 5426716.237 0 0 0 0 0 0 0 0 0 0 0 2622069.307 1630949.173 301393.0074 0 0 0 702745.1473 0 0 0 0 1231537.159 763863.705 0 0 0 612432.5273 0 0 4380774.81 4715104.847 1337926.537 0 2314406.314 1908779.794 2782549.487 2683585.516 1621720.995 1480242.963 0 672557.8002 0 0 2073675.364 0 0 3702358.187 0 0 0 0 0 4633133.219 0 0 0 0 0 1616665.76 1198946.705 0 0 0 0 3673049.4 0 5284937.129 0 1952454.138 0 2044744.301 0 0 0 1339770.53 0 740548.784 1969164.335 1791437.066 2161664.15 2631211.282 0 C09245;C19094 Thienodolin;Diallat;Di-allate M+ACN+H;M+Na Multiple NA;NA 292.0309 60.5 4;4 292.072_85.1 0 0 0 0 717844.0254 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 466596.0046 0 0 664006.9634 0 0 0 0 0 0 161012.3669 0 0 883322.2732 561102.323 0 0 0 0 0 0 0 254211.601 155445.2974 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276879.614 0 0 339229.2538 0 0 0 0 289239.0538 0 0 0 463503.5242 0 0 0 0 0 201043.0496 0 254482.6233 249260.776 239568.1446 0 0 0 0 1356424.82 0 0 0 183605.6392 0 0 0 0 0 0 915643.1032 0 0 298841.6734 0 0 0 0 1078522.061 0 0 0 0 0 0 0 0 0 0 244296.5154 0 0 0 379521.8945 0 269897.2137 0 0 0 0 917396.5614 182791.8227 218501.5976 0 0 0 0 1357585.456 0 0 0 0 0 0 0 0 0 0 0 0 226869.7024 0 0 0 0 0 260287.6475 0 0 0 0 0 0 0 0 0 576230.2925 0 0 0 248112.5892 0 156048.5812 0 262198.3377 263630.5918 311592.7792 199603.515 0 0 0 0 C18529 2-Methyl-4-chlorophenoxybutyric acid;MCPB M+ACN+Na Unique NA 292.072 85.1 4 292.1028_246.6 0 0 0 0 1227675.634 464725.1747 0 131694.3141 3731531.935 454981.1963 397118.9813 497779.9188 782298.1048 0 401063.5371 187302.6236 280393.6806 0 310035.8026 308359.6628 394590.615 0 150199.0958 416496.1627 830379.5344 1971858.707 548469.8764 221758.162 240047.9406 591074.1227 235780.9685 292584.6248 683687.5718 254174.2671 505315.1158 549504.7228 754027.402 236235.7488 89198.3656 605092.6823 124208.6652 388590.6998 273896.5153 350707.321 1054969.529 854781.2421 0 0 0 0 0 0 0 0 429709.4452 0 0 0 456280.0838 1014732.621 515207.89 959921.9488 1398663.562 0 0 0 0 513345.354 718661.1666 837871.1753 0 829066.635 417594.5325 396038.8214 1998208.45 1483068.664 272430.8773 516675.9556 535762.7349 651674.4125 371694.3636 620999.6443 731590.5475 985765.2977 0 1712292.079 599673.6796 342717.8891 260714.2882 784636.4582 92935.77609 676548.684 1347918.97 1196368.169 0 0 0 0 0 0 322404.3211 322693.9818 511584.4001 355465.1483 411303.3443 299142.3703 430734.1948 286836.3263 312754.4071 5097284.254 0 336877.6802 712689.1466 378864.3704 373140.6993 328147.3432 408791.3391 360725.6042 308572.1663 356916.0722 300513.8744 405538.5523 275056.5899 350791.4721 723093.3474 546212.0558 387255.4597 522735.0265 1113831.108 509836.962 517635.6276 352499.8049 524773.3347 346344.1625 551653.726 368841.1429 373930.2616 376940.3542 326979.8312 392676.3678 586270.0937 350808.4042 0 0 0 0 0 0 0 0 141457.048 0 141644.6716 135223.9301 825356.0143 218118.236 244908.2499 276861.0274 0 415499.2632 774356.3295 1407454.312 913834.7174 932324.6388 1270460.033 1770463.675 261350.5821 0 0 721079.5456 251275.6813 344024.7244 159221.7455 697672.2944 1248889.554 1138298.271 1027799.07 129045.8531 426702.6747 828104.5956 1177080.962 380916.6403 239784.2573 2714332.743 203590.9104 1031844.746 580881.4725 0 0 0 199292.1845 - - - - - 292.1028 246.6 4 292.1028_76.3 0 0 0 0 5426409.232 4899531.322 2259768.825 1337202.863 3334855.294 3302569.756 1967908.164 6211985.767 4369391.633 2083310.769 3441872.697 3406155.762 3579363.501 2233691.866 2676796.165 685795.2128 2557471.749 0 5593240.103 6050392.948 3722745.908 3036509.616 6034928.65 6838734.869 1351483.324 6494832.926 7102499.105 1988753.052 3867058.639 2896072.678 2880469.829 4747872.693 4443615.808 3883449.937 3803454.436 6195651.618 3603282.775 1985675.343 1734520.642 2772844.891 3864200.886 4175209.259 0 0 0 0 0 0 2096323.271 2661969.178 2590737.034 1482318.134 1903310.967 2754265.734 2975246.801 1525699.263 2395097.652 3354871.533 3780088.976 2708412.061 2154370.508 2583662.742 2180354.224 3286327.305 5903768.414 1430334.037 2654499.355 8990414.282 3525954.633 3472305.72 8091585.897 3005954.572 3997560.88 2336361.851 3085538.783 1528462.953 2594383.596 3914905.798 2551960.483 5931837.317 2207405.687 7996057.176 7115264.461 5968552.577 4153539.581 4543586.474 4130157.632 1407537.211 6160227.526 5414301.939 0 0 0 0 0 0 2071050.045 2181134.658 2826673.454 2578466.925 4619677.372 443617.6087 3408880.683 1029618.409 1296569.157 7001745.871 0 1594304.244 6028546.059 2546304.589 4840349.87 2003001.549 3216577.589 4608937.183 3075982.829 3191721.486 2779701.566 2686132.764 2086924.05 4046463.759 8239777.444 4137817.911 3116194.307 3046925.546 5431321.955 5490845.872 3932294.105 4356769.112 10349717.55 3352705.935 5561602.372 3517257.437 3935736.379 3782796.593 588762.2876 3322058.533 5946699.673 5497250.504 0 0 0 0 0 0 1641483.993 1472585.949 3085956.93 1093238.386 2373163.789 3904663.954 3605273.332 3099747.361 3597550.448 2147878.703 3639442.226 2488334.004 2858225.368 3858234.291 3104376.473 981839.5222 1492671.427 5638248.758 2067070.815 2137080.975 2227080.086 4888240.647 4251456.319 3122091.56 1698186.734 7894474.263 4928581.186 7678546.577 5559425.911 3991927.767 3238735.982 6483950.292 6488730.439 7019295.026 3715700.495 2522232.624 6666891.628 5607495.39 5681582.757 0 0 0 0 C04521;C04580;C08341 27-Anhydro-alpha-N-acetylneuraminic acid;2-Deoxy-23-dehydro-N-acetylneuraminic acid;Sarmentosin epoxide M+H;M+H;M+H Multiple NA;NA;NA 292.1028 76.3 3;3;3 292.1481_42.4 0 0 0 0 0 0 0 0 0 0 0 116176606 0 0 0 0 0 0 0 0 0 126289280.9 0 0 0 0 0 0 0 0 0 0 22552066.57 0 0 0 4180736.946 0 0 0 0 5603231.919 0 0 0 0 0 0 0 0 3168039.458 2481869.345 3513227.116 3414438.416 0 0 181755126.5 0 0 0 0 0 0 0 0 0 0 0 7642419.459 0 0 0 3403629.192 3320503.968 0 0 0 0 0 0 0 0 3081768.298 0 0 0 0 0 0 0 0 0 3300678.292 3253967.841 3462449.748 2761598.086 0 0 4664362.415 3578846.967 4157024.422 4112524.028 0 0 0 0 5756989.199 0 0 0 207832859.3 0 0 0 0 0 0 27697998.75 0 0 4080219.177 3846184.146 0 0 14016912.13 0 3913879.885 0 0 0 0 0 5542455.338 0 0 0 7736005.484 0 0 0 3906105.491 3863220.571 3629401.752 3478933.832 0 0 9154457.327 5844677.614 8332395.854 8724396.748 0 0 0 0 0 15040082.16 0 0 0 0 0 0 0 0 0 0 0 8289484.774 7495861.794 0 4989408.8 0 8769547.554 0 0 0 0 0 0 0 79884475.09 0 7374680.336 0 0 8323479.648 8468834.584 6417604.334 9237286.859 0 6382641.174 C07784 Diphenhydramine hydrochloride M+H Unique NA 292.1481 42.4 3 292.1976_92.7 18232260.21 3550619.511 1177027.796 1883780.233 122978.6549 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180009.8453 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50025.95691 2486515.918 2721526.65 4828840.972 5891216 4293110.74 5061618.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4217215.438 3633782.458 3097330.485 3645400.531 3675372.834 2789168.441 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3072614.1 1489358.926 5781039.581 3515136.901 4874509.748 2821814.131 0 0 0 0 0 0 0 0 0 0 0 0 336609.5421 0 0 0 0 0 0 0 0 0 0 0 0 0 391938.6097 437265.226 0 0 0 0 0 0 0 0 0 373955.3805 387172.0183 2600834.271 2119727.892 6297593.116 22890407.56 - - - - - 292.1976 92.7 4 292.212_10.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 610503.5843 0 0 0 0 0 0 0 0 140631.3227 0 0 0 161017.7815 0 0 0 105552.2118 143132.674 438157.2484 120786.6004 98255.48924 164602.6058 0 0 0 79801.89277 0 0 0 0 0 0 0 0 0 0 0 125170.6533 0 516762.5469 0 153993.0419 0 0 0 121311.7938 0 1101879.847 3212909.667 0 0 0 0 0 76233.2167 0 0 0 0 0 0 122156.6086 0 0 0 0 0 138867.7742 0 97967.64042 0 0 0 0 100581.9845 0 0 72856.75143 0 0 0 50648.70252 0 106530.3295 0 59131.86431 0 0 0 0 0 0 0 153698.0581 0 323058.471 0 105636.0977 0 124312.0126 0 0 0 0 0 0 0 0 470816.4641 109335.7058 1242574.633 0 0 81906.12983 91257.53127 0 0 0 0 0 0 0 0 0 0 0 0 209715.1658 0 77723.72004 90768.22921 0 0 0 0 0 0 C15968;C16347;C18784;C18828;C19921 Adonixanthin;4-Ketozeaxanthin;Deinoxanthin;Dimethirimol;Ethirimol;Diadinoxanthin;Diadinoxanthin A M+2H;M+2H;M+2ACN+H;M+2ACN+H;M+2H Multiple NA;NA;NA;NA;NA 292.212 10.3 4;4;4;4;4 292.2273_14.7 0 5967069.116 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5889727.176 7912228.55 0 0 1961138.683 0 0 0 0 239844.4671 324366.3396 225860.3699 269700.7399 300981.4825 0 0 0 302336.9529 200407.5224 0 0 0 239088.0383 0 261174.4494 336483.4575 151587.4955 0 0 232642.2836 0 213264.5321 229030.6422 0 0 0 121541.9016 0 0 175467.6096 256291.4488 0 0 200135.516 0 0 0 0 7927940.487 6180482.785 0 0 0 0 0 0 0 0 0 0 85654.92813 0 0 0 0 0 45693.06659 0 0 0 0 0 0 56528.64197 0 0 0 0 0 0 0 0 85643.03279 0 0 0 0 76107.2939 0 0 0 11369.59726 0 0 0 0 7121762.838 4161884.119 0 0 255989.1298 0 0 0 0 0 0 0 0 0 0 1174336.493 279932.0548 0 0 0 0 0 0 287163.7687 251363.2868 244602.0151 715031.1566 0 277043.9186 0 0 0 285593.5601 265806.0358 292383.782 0 0 11020358.23 258352.9441 262662.8613 0 0 0 264031.1072 0 3955160.197 0 C07416 Penbutolol M+H Unique InChIKey=KQXKVJAGOJTNJS-HNNXBMFYSA-N 292.2273 14.7 3 292.5782_152 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 593672.337 468325.8036 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 745853.0742 69132.99457 0 0 0 877233.0719 0 0 0 0 7139645.047 0 0 1921667.869 0 1138294.219 0 0 228377.4565 0 0 0 0 0 1723470.366 845386.8253 0 0 602148.4995 655931.9048 747990.5205 1679459.021 0 0 0 11577150.52 460234.5596 0 586232.3722 806739.9939 0 0 0 0 1190650.361 0 0 0 0 1217087.679 504691.5664 525133.1162 0 1046754.116 442673.8353 1115568.759 937257.4498 675076.925 792139.697 0 776881.4303 0 405422.327 0 542644.6618 730415.0753 499319.6376 937972.1222 448725.9786 1433678.56 0 0 0 408211.9968 0 0 0 0 1564353.097 0 2302872.977 2856314.234 2854418.188 0 0 0 3204356.284 0 2133589.397 0 0 0 0 1453861.309 0 2742156.017 3377089.46 1959073.108 0 975926.778 3750683.16 838753.5971 1984136.886 2240268.15 0 4667379.185 1177012.758 1603870.682 0 545330.1485 1268361.753 0 0 0 0 0 0 - - - - - 292.5782 152 4 292.7626_57.6 1785301.884 6889917.027 5527717.674 5778678.347 3173920.959 3818506.016 0 721905.666 0 2336151.868 1549257.281 1234405.207 0 850599.2638 0 0 0 0 709254.1964 0 1333826.978 1481487.815 679402.9806 1064598.888 6374808.384 2933130.062 2032179.215 1624571.904 1347753.246 0 0 401310.2355 0 0 831815.5213 0 0 2097003.618 713099.2342 798775.3869 1903458.285 4686832.836 1195494.165 0 4491554.175 4166618.734 6557887.414 6428661.119 8313808.095 8116744.389 6876161.609 6887723.543 1803505.624 1922205 2728870.204 1343721.566 1659603.485 1988108.939 2113225.064 1196030.271 0 0 2669782.424 0 1904974.939 1534417.3 0 0 1186134.073 1587883.222 0 1906550.753 751791.3325 1379747.027 0 808183.4232 1468743.186 0 0 935243.5611 0 0 0 2922406.332 0 0 0 710434.7319 622637.8941 1712929.941 0 0 0 1606030.835 6826774.906 6969959.635 7293465.481 5858998.437 6038520.704 6495931.564 1459899.437 0 0 0 0 782935.5748 0 926443.2541 0 1694994.047 0 0 1449460.564 0 0 0 0 0 0 0 1212249.565 0 0 0 1457934.204 0 0 0 2601720.423 3479864.733 0 0 2289675.372 0 3661328.791 0 0 0 1332002.478 0 0 923666.0615 6933804.068 6880484.316 6958501.945 4850959.951 5713689.395 5828670.359 885762.2492 771730.8104 0 1220443.508 946614.0569 0 0 0 0 0 0 1134222.301 0 1048363.34 0 4898944.491 0 0 870212.5076 942107.2057 993441.0832 0 0 0 0 0 0 4590181.923 0 0 2436171.068 0 0 0 0 867067.1145 0 0 0 6295176.764 6642682.826 5167643.27 718840.7743 C14454 246-Tribromophenol M+H-2H2O Unique InChIKey=BSWWXRFVMJHFBN-UHFFFAOYSA-N 292.7626 57.6 4 292.7846_113.1 0 0 0 0 0 0 285364.8925 0 0 266259.9374 256050.8761 0 0 0 0 0 0 0 857866.4445 261760.7589 0 0 0 247600.4111 0 0 1437789.789 0 340198.0832 0 0 295924.8875 0 0 252987.6415 0 0 322014.6236 337544.7014 284819.1328 287530.7604 0 0 0 0 0 0 0 0 0 0 0 0 0 359977.0615 698829.7629 314944.0891 462144.0683 451697.9102 220309.0336 848701.9052 415860.7992 264381.036 0 234408.8141 1057951.546 379927.0959 388735.237 396747.4482 200307.8886 453837.8021 106123.3723 714768.1753 748859.6442 210188.2273 160243.005 464395.413 1387529.131 0 256558.8574 0 0 37151.93473 141837.0972 369251.9531 0 295588.9195 915170.9481 0 80931.90855 172562.2441 83991.11646 0 0 0 0 0 0 0 0 0 0 0 0 0 250419.9545 0 0 0 0 0 333680.5831 0 0 0 0 448664.6163 0 153830.4818 0 0 1033581.415 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 552415.334 790127.5764 0 610603.202 836801.2323 0 0 0 0 0 0 0 0 0 0 0 0 0 428984.2029 627056.9154 883203.1148 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 551805.9314 - - - - - 292.7846 113.1 4 292.8348_52.3 0 0 0 0 0 0 622278.528 3993776.645 0 1473033.646 0 0 0 0 0 0 0 0 0 357609.4471 304537.9878 0 0 0 0 0 175734.8541 0 0 0 0 0 0 0 0 0 0 0 216153.863 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267856.8093 258749.0041 0 0 0 4866002.069 0 1504008.498 0 0 0 0 658453.4752 0 0 528961.158 0 664966.5379 198945.1966 0 442517.2856 0 0 652253.1174 357417.5574 0 0 0 0 0 375641.1293 0 420028.4107 0 0 0 501037.1014 0 0 663026.6178 620201.0914 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214533.058 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278675.4182 0 0 0 0 0 0 0 0 1620555.655 308140.1861 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379143.8953 140127.5667 0 0 0 1374391.27 0 0 0 0 0 335013.982 0 0 0 0 357163.3473 0 3650858.919 0 0 0 0 0 0 - - - - - 292.8348 52.3 4 292.8453_49.8 4128097.228 8667326.66 11631483.15 12012787.38 3425226.747 3610771.473 6531248.704 6239923.98 7360470.026 10142244.66 9700751.99 3991757.041 5324074.307 4506657.02 5291781.37 5127121.406 6908785.526 6706920.985 6436681.318 5550503.244 4987336.479 6151751.159 4744402.725 5464519.121 3713907.19 3955695.976 5925757.776 13432364.47 5298861.315 9491375.591 11168268.84 6605895.302 4537430.979 5449296.567 6153198.03 3621982.629 0 12382696.17 9001968.655 8002845.421 8267013.91 5333736.987 12052552.84 11380369.28 4113820.075 4167434.42 12806352.6 14470895.19 10671457.48 17669487.2 13553205.13 14732282.87 4488076.483 4373754.162 4768659.572 5211521.568 6485844.219 7790263.667 6187963.346 2606214.588 6557561.469 7505526.869 6566918.76 5196704.804 11545557.39 7262826.304 6623581.803 6320505.89 9916894.782 5137136.419 9708947.623 6163104.295 6020958.136 6028689.2 6150308.698 14150195.77 7396809.561 5283695.938 4371338.396 5410594.862 5042516.372 8119764.728 5890907.886 3108615.588 6988096.262 4005465.561 6133530.897 8741061.98 7540565.206 5963714.639 7396416.67 7935364.024 4814520.854 5350238.987 14003155.22 14880998.84 11758791.49 10479978.47 16824390.64 17521535.24 6489947.772 6773801.557 4215642.095 5294186.361 3372606.18 7454030.673 6386440.2 7071931.238 3810293.799 3848245.577 7129805.218 6825055.091 7004115.36 8000776.805 7458235.784 5173576.485 6190870.314 12878406.86 8090685.464 10525325.97 7158859.867 7451379.695 3609284.282 3144434.315 3325926.844 4530730.871 7880483.289 6192339.173 5424856.607 2689274.331 5424075.146 4732880.194 6250003.224 4512349.133 7737221.143 11166585.23 6318057.673 7767885.256 9350284.172 8569262.254 6091668.749 5973547.766 18241238.37 17045393.32 10526996.3 8950846.271 17387096.95 15874752.23 6386696.796 6309207.904 5720906.676 5694832.848 11975425.96 8578828.327 7996889.231 6717584.226 9319906.186 4344930.467 5125347.484 4642234.325 10364888.29 10826052.63 2550847.362 3204237.243 2771784.731 7398301.301 10940555.33 6839796.494 6707564.061 9693113.553 4139182.592 5719865.432 4937114.762 6067469.637 10252791.8 551845.6577 12517329.58 6421716.651 1575842.563 4781167.363 6451604.377 3661576.005 8118987.136 6639721.199 6795801.713 5533135.09 5719419.975 16602880.48 15452607.01 11536861.56 3088807.971 - - - - - 292.8453 49.8 4 292.8522_60.1 5011748.12 26264625.19 3560056.123 2413615.057 4054897.142 3564111.033 2713007.374 1118306.393 3386990.907 4013041.006 4559667.026 3209953.906 3054925.14 3416293.509 911688.9644 0 2539979.549 0 2815145.051 4015003.66 3680028.696 3557129.051 2311241.564 2732992.326 3313942.213 3959571.027 3466068.039 0 3385156.366 0 4507995.985 0 3388395.08 2085302.539 4302114.906 2630298.849 0 0 3248378.117 4171983.013 2520873.509 3546194.651 3401032.184 4312001.763 4128233.047 3611547.51 8738441.322 9242778.455 15090058.89 10023153.97 12936444.72 17577402.75 4770716.296 1481772.648 2664448.839 356436.588 501280.9313 2285818.381 3574576.02 3747085.82 2211069.007 5872593.959 5279759.231 3505407.894 3270236.187 1837151.651 2096229.099 1620876.473 3515101.608 290333.5107 2548653.674 4539219.06 2716290.351 4209545.647 4500246.42 8125998.191 2211386.429 3699926.566 2512780.48 3278534.403 2555647.056 2152376.186 3689214.408 2940581.094 4992372.697 4284908.18 5869111.849 4699450.715 3256705.552 2611971.362 2363370.342 3469553.767 2114498.073 5056328.22 10790760.83 15699909.58 18896953.34 12266893.61 14387769.19 16097672.94 1994099.945 2056702.521 2783356.524 3516732.227 2715228.48 3304758.475 3627598.311 4548881.541 2877469.178 0 4895985.526 2825585.046 4844451.939 5104859.038 2886767.724 3073218.409 2921954.592 2582236.787 2857018.227 6850655.591 1625562.581 2013193.851 2903060.95 0 2381427.977 1646024.565 4570661.452 1166241.987 3014418.833 3960913.702 2353329.234 2334244.354 5465606.184 2185840.06 0 2022282.438 2771707.473 2922645.986 6448860.609 3512551.434 3401819.75 2599781.075 15833040.58 9541919.617 19403145.34 16762001.37 15621690.07 14686682.13 246641.0098 1320331.27 3430423.717 3785531.038 1110129.294 3520106.086 2719265.291 2854556.43 5471692.911 4895149.727 4348061.425 4098140.518 6540319.705 0 0 4253181.313 0 4049220.236 6080842.49 268963.8165 1284687.596 4500686.893 3677622.33 3101712.789 2772840.528 3299993.124 4471240.529 3857675.156 5853918.45 3068003.614 3370413.68 1971116.408 3809038.794 3141891.837 4182793.325 4168015.947 1832053.639 1466208.791 1469683.974 15066137.78 9117380.016 8119695.189 3627935.296 - - - - - 292.8522 60.1 4 292.8862_158.5 0 0 1294179.223 0 0 704261.5332 0 1396727.286 2317337.798 1948449.278 192915.6716 0 1163295.032 1273067.83 0 1043677.804 2823468.441 2053063.993 2477763.826 0 0 0 0 1459378.522 1177993.066 0 1228615.775 0 1500525.253 2023221.827 2084350.91 2295724.393 2666451.51 0 0 0 3659530.587 2473509.171 4907065.653 0 2763845.152 3711910.096 0 1752353 0 0 0 1675500.371 0 0 0 0 3516043.796 0 1124555.702 1845728.033 2533002.085 764440.9306 1226518.342 594763.7707 2606754.959 1983181.813 2066740.756 3856303.106 0 2806113.085 2840059.899 1811079.389 1756210.089 4464499.679 0 1895528.505 545319.7967 635889.5189 0 0 915790.8484 905598.2138 932282.1235 1334841.151 1623535.643 1133535.598 667285.9732 1458194.557 909267.1413 1758029.841 1214698.056 0 0 0 0 1043897.496 0 0 0 0 4043462.22 0 0 0 0 0 2726108.293 0 1533522.765 2603246.184 3919515.081 5267013.468 0 0 0 1568409.505 1605587.783 0 1103345.243 0 865957.6929 0 849109.5307 0 0 0 1779357.19 2083121.799 2025068.249 2284817.564 0 0 0 0 0 0 3757088.929 0 2828541.595 0 0 3182582.812 0 0 0 2342336.766 0 0 0 0 0 0 0 2409692.129 2900796.355 1408779.244 0 2324108.061 0 0 0 2155224.201 0 282852.753 0 0 0 2386054.155 0 0 0 728864.5064 1037303.694 0 0 0 0 0 0 0 0 0 2349041.135 591881.4501 0 0 1203481.865 58317.56075 712559.2528 0 552099.8519 0 0 1836645.805 0 - - - - - 292.8862 158.5 4 292.9006_69.6 0 0 0 0 881998.9072 1798581.098 1355087.728 1212700.462 0 535837.3825 502737.9205 2328862.522 1138949.152 630811.2434 376567.2782 2752083.473 2160848.441 242210.3113 378649.8021 432070.5277 370757.751 1939361.856 774710.4364 1237721.126 744434.2735 921255.8467 418513.2383 5441724.567 633240.1643 0 1389948.171 1563341.329 610608.7247 2476631.109 479092.1437 2147441.309 2555843.132 975577.8602 1444928.287 0 1292681.393 2063046.448 931193.8317 6583973.925 0 1433839.442 0 0 0 0 0 0 932141.5243 942023.7243 0 541056.7663 937718.6173 1440968.33 927617.1436 1698096.692 1937669.927 441127.3182 1517965.154 0 6622206.29 1815909.019 0 653058.8364 1045779.548 554416.4225 5738986.152 1648099.308 967019.2741 1003035.065 1173365.597 0 1069920.162 650361.0752 1054912.15 1775353.304 831935.0902 1588944.684 4201559.91 1144583.358 474007.9575 0 661970.1797 2563094.621 1013805.604 770795.0961 1560750.317 3002252.413 1679671.746 1704176.163 679986.3432 0 0 0 0 0 1041061.468 1091195.268 0 1063392.559 1431158.006 1669515.684 0 0 555066.5905 1675015.587 0 522818.9574 1684339.604 1512917.549 534770.6921 1382488.132 1260685.359 5606891.135 732690.9658 0 1119351.798 953800.2208 1834479.241 0 571294.986 331865.0343 730473.458 1244170.699 1406911.884 887559.2685 859264.0201 974169.8019 1673865.668 854747.9355 634920.1114 5661132.432 659212.3519 1386982.238 768431.5926 2057136.194 1726220.038 810035.671 0 0 0 0 0 0 650596.7211 699499.0939 0 454993.2414 567505.9717 0 4615891.117 2007974.374 0 319387.0727 0 395464.2438 1580207.714 0 2375371.298 2146047.605 0 3030588.849 4463561.984 521396.0448 594358.5414 2344083.278 2143879.777 530364.7863 0 493459.2606 1759600.278 1506423.114 5185792.379 499276.5058 283381.6524 1101703.902 1578616.861 1079945.367 587009.2082 599060.3111 1196840.194 574407.5817 745912.6128 0 0 0 0 C14400 123-Trichloropropane 2M+H Unique NA 292.9006 69.6 4 292.9417_81.3 2678420.837 329499.0404 742580.8449 0 472586.6353 402180.0755 432121.7314 649037.4414 2397974.085 1119217.347 1139178.629 0 185577.9846 1550122.279 1131884.908 0 1764877.472 1626365.744 1586762.958 547134.2532 1015938.626 1038347.263 212225.7022 610264.099 0 406719.1166 362666.7419 802157.3671 1838685.367 1441680.895 1769385.714 0 677527.7719 1671028.35 1104589.196 0 0 1429906.117 1069946.199 2907958.981 2214127.652 1376263.183 1309220.731 2665765.729 2264701.751 349213.2575 1089767.679 494004.064 771712.0725 0 0 0 726411.5211 0 1202421.57 524860.8984 555365.9446 0 1046923.532 0 785476.4678 1370997.613 4389089.861 2245721.485 0 635122.6826 629810.0965 1096448.742 872795.9343 527977.2777 0 1499758.245 0 243631.8503 0 1304799.506 1268947.708 570358.1937 1350028.273 1062667.236 1325921.824 1330073.541 1484462.727 1089620.578 1925405.063 0 1094216.258 2098651.453 1273020.537 1788586.875 0 198249.7205 278467.1206 1023048.566 451093.152 0 826202.647 571520.9339 0 0 0 0 1721858.223 882017.7104 628747.4932 0 1820630.391 1997963.181 1570927.659 1470321.379 575806.4332 351080.0855 1278141.224 1808552.129 1043103.863 372700.8677 1298324.429 721027.2048 1190849.306 1064938.521 0 0 0 0 947943.4612 2249233.676 1925981.805 2498032.636 2700144.097 1909898.563 1529099.318 1158617.95 1401402.244 800911.6035 321390.4495 885250.4328 898485.7531 409678.2437 1009487.623 1895437.327 0 679314.2149 0 0 705612.8245 0 0 792304.4278 0 0 1577823.489 575296.1302 401419.2654 1260119.85 740970.0932 1213063.84 2091829.535 1031187.236 0 626622.8402 2103643.772 2636841.124 794534.4493 486572.7593 0 1203341.906 685355.2103 181077.6106 0 3048873.606 0 843975.3545 0 876748.8388 0 2227407.025 0 1013779.281 1663881.127 761364.8061 813600.1082 0 1304229.767 865651.3091 1436989.509 772301.1084 276833.8328 0 660145.2776 336764.6865 2812194.927 - - - - - 292.9417 81.3 4 292.9555_72.6 0 0 1051866.731 948083.3489 779853.4434 1242804.442 0 232531.0152 0 448277.797 501670.0014 0 0 385709.6545 173655.0463 0 0 0 0 453675.6366 437317.3323 654649.3989 426678.5091 175704.2676 1253331.678 911206.305 0 1417481.739 656439.548 0 1558232.271 1506037.824 217308.0434 0 422639.7527 912295.6476 0 273347.6271 219600.334 0 0 411265.234 384630.2596 0 775456.1381 1096786.687 912183.0515 0 601544.3796 0 1976212.304 1798671.903 0 342351.2649 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139724.0774 177317.8489 0 339629.8198 0 0 0 0 0 0 0 0 0 0 0 0 0 255173.8528 0 403185.6567 515807.7221 356980.8823 1424634.227 2108025.383 818647.9668 1237546.247 1880842.441 1854873.634 159935.7539 0 0 0 0 0 0 0 0 0 289960.5477 0 408020.4895 0 0 0 0 209655.3297 473128.1793 0 0 0 0 0 0 0 875559.506 0 0 0 420545.0847 0 238728.4821 0 1167130.008 0 0 0 374206.3578 0 553711.9036 503961.0186 576282.0233 0 1285652.852 0 0 403640.7546 0 113302.9183 380835.2191 0 0 0 0 0 0 0 0 1133866.607 0 0 2049841.447 0 0 490897.2057 732739.745 237445.7286 0 0 648950.4916 0 0 883575.0472 2641229.583 0 674874.064 1046354.089 0 0 896261.1424 893509.9756 0 422754.1363 393990.1326 589037.4696 509075.1045 0 523251.1757 1294597.351 0 - - - - - 292.9555 72.6 4 293.0215_64.7 3412035.327 0 1915634.743 1840904.569 3572035.737 2985399.661 2684100.337 3479356.617 3202398.558 5194077.222 5512097.479 5081032.227 3255060.703 4106390.829 2475596.885 3880544.381 2227140.91 1683016.927 3530326.91 4636028.549 5558052.443 3895190.452 2788242.575 3433780.174 3003572.866 3240865.528 2081698.743 5959619.52 3366497.845 3152578.883 3309914.99 3228433.524 2012691.015 1991926.28 3378732.004 4401124.29 4653256.906 3329603.597 2924231.242 2820311.414 2748933.51 2573525.894 4552973.569 4232161.823 2619237.316 3309251.457 1672955.099 1981945.017 0 0 2515809.82 2168193.271 2010543.521 2342775.209 3303552.832 3392743.021 4164055.723 3096502.897 2622569.581 6925025.354 3314609.578 3708993.772 4114508.449 2497934.875 3872551.778 2234656.904 3430599.638 5257161.833 4645985.105 4204006.327 2469947.485 2329718.288 2173676.862 2579896.484 3835619.001 4020434.22 1173190.308 4116715.166 3792242.117 3075979.583 3262973.722 3447262.742 4024204.478 3156059.924 2768526.744 3871776.956 3137631.755 2426199.598 2632776.61 4555202.806 3120005.818 3533836.605 3550209.006 3222202.355 2175251.213 1972729.95 1334001.5 0 1996046.884 2548295.051 2109017.532 2674281.602 4910740.123 1867664.12 1422159.934 1825190.781 3602569.352 2414111.183 4303508.893 3878681.711 5362120.02 4679902.143 3907713.777 5319479.635 2865605.804 3288471.443 2925857.824 4438050.303 4236063.001 3424332.176 2283863.771 2347824.156 4010109.692 1998665.375 2901737.947 3433977.491 3389851.899 2235267.831 3747595.189 3101117.223 4086271.869 2640003.642 3195156.914 2698868.126 4176272.59 3276524.678 4124732.98 2795271.667 5072798.161 2024411.925 3282405.042 2938148.372 2572870.915 1825812.072 0 0 0 2447532.416 2182929.408 2315713.635 3481909.679 2542395.265 2799246.83 2835054.4 2777609.824 2245362.53 1669276.449 2791561.585 2347405.428 3688031.588 3371130.728 4548349.444 3859392.206 2233152.474 4542437.958 2951554.255 3170329.051 1603375.943 2244789.742 3008220.134 3125691.358 4319035.919 2138130.401 5221887.763 5474018.71 4041267.512 3376697.287 3223003.535 3490949.719 4071978.529 5373770.824 3492692.296 3009378.251 5798544.192 3241282.559 3179569.253 3334503.348 2045329.098 2434862.458 0 3723744.39 C07646;C16557 Carboxyphosphamide;Carboxycyclophosphamide;Carboxyifosfamide M+H;M+H Multiple InChIKey=QLAKAJLYYGOZQL-UHFFFAOYNA-N;InChIKey=DNDBVHDNSYHKLI-UHFFFAOYSA-N 293.0215 64.7 3;3 293.0255_73.3 0 0 0 0 811729.7249 871892.5049 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 540759.3295 528867.9792 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1418951.639 644976.2538 0 0 0 0 0 0 475741.6166 476389.1602 352129.9655 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 443551.6281 443841.5862 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 660344.5807 649133.0154 0 0 0 0 0 0 289956.918 295582.7969 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221148.5322 279779.1447 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 782284.9542 1303847.038 0 0 0 0 0 0 342873.362 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 759824.0616 209027.425 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 814531.9455 852549.6711 0 0 0 0 C00647 Pyridoxamine phosphate;Pyridoxamine 5-phosphate;Pyridoxamine 5-phosphate M+2Na-H Unique InChIKey=ZMJGSOSNSPKHNH-UHFFFAOYSA-N 293.0255 73.3 4 293.0342_60.1 12069954.31 45810468.63 32304583.29 31186015.49 10231056.9 10844681.83 5590885.636 4401804.111 4182578.232 3362286.957 6149256.316 2755148.123 4406122.154 6659523.187 8390746.904 6216484.034 6402573.339 8896538.376 5350584.56 4242490.526 3176625.964 6860067.921 8437120.606 7803501.495 9338253.255 10306743.28 4510669.211 8703926.445 8763726.744 5909374.319 4386604.054 9970526.013 6658766.114 6638706.101 5223491.514 5241301.986 972750.5594 6472480.917 5710910.531 6744385.957 8095911.318 14080086.59 6416261.259 6706879.558 12261233.94 9703792.027 28371325.07 26970874.2 39409405.31 38413545.9 38233724.18 37558981.85 8864317.924 8871333.797 6667986.667 7207662.034 6674746.19 9219668.777 7954133.194 3801017.083 7041231.05 6701886.449 9561131.13 7643614.198 9554008.823 8182416.215 4871422.785 8294931.599 4685560.173 5855708.054 6794695.449 7363905.717 8466819.284 8418657.281 5437700.636 8361548.113 7684922.514 4917130.926 5088796.939 5751653.278 7763828.876 8023868.852 4215406.529 5713745.531 5736040.753 4342377.795 5574026.667 5321352.811 7478213.948 6221904.821 6756985.899 7177052.917 9645073.791 9695871.048 35270239.06 36045075.41 34546513.67 40486217.92 35676698.19 33002163.11 9562583.503 8646445.909 6179351.689 7669753.834 5901933.623 6805500.691 5082589.428 6597094.167 3923056.547 4370456.91 8001598.937 6013316.296 7195963.854 4774494.091 5407683.122 6391708.613 6600543.616 8544163.334 5959645.137 6125905.895 7587101.839 8661687.12 7993631.702 6879335.486 6635738.355 6990017.907 6635684.636 7361896.577 5351720.172 6043531.394 6009099.208 10023590.94 5472296.395 5575630.778 4877149.202 7254215.735 4974325.308 6117034.022 6426408.44 7800515.022 9082809.435 8286675.911 31698156.43 31219348.67 43566638.23 44913365.27 28787285.78 27547142.94 6856790.425 7026274.195 6915579.188 3975566.331 6735030.644 6924831.485 5175847.547 7319970.457 7066187.658 6988875.227 15123339.44 4514816.475 6530220.374 5064943.137 6782917.179 6277745.411 4803923.286 9035359.513 5651288.231 7252121.385 6637120.418 7449254.649 9824804.407 6539570.116 7755219.027 6164519.736 6186432.417 6059516.76 10290715.8 6343468.109 7398538.685 5951071.28 5677590.082 5204046.465 7347147.654 5563373.786 5856696.855 8189202.47 8051984.598 26965886.96 26155111.15 47125302.42 5957763.055 - - - - - 293.0342 60.1 4 293.0727_69 0 0 0 0 617238.318 0 0 0 0 36077.22955 4587098.239 0 0 3125532.211 0 0 0 0 5445334.198 0 0 0 0 0 763278.3352 470395.9747 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 495367.4462 0 4714939.852 292641.7633 0 0 0 0 0 0 0 365274.0984 382685.137 2905028.983 283892.0566 0 0 0 0 0 0 0 7747609.406 0 0 0 610533.027 0 0 0 0 252663.5152 0 0 3501288.069 256382.2312 0 0 0 0 0 0 0 0 145962.6229 0 0 0 0 0 0 4283352.378 0 0 0 0 0 0 0 0 0 732534.3894 0 0 0 0 0 0 0 0 0 0 878376.9091 0 0 111329.0645 0 0 0 0 7162890.318 0 0 460687.9556 0 0 0 470129.3959 0 7804642.509 0 0 139951.2367 0 0 0 0 0 0 0 0 0 0 0 0 0 225893.0008 0 0 0 0 0 262979.6175 0 0 0 11865930.02 292983.3034 0 172325.927 0 0 0 0 0 0 0 2532268.491 0 0 0 0 0 0 0 0 0 0 0 0 0 796095.6576 0 581436.567 628185.214 0 0 0 0 C14204;C18985 Hydroxyflutamide;Etrimfos M+H;M+H Multiple InChIKey=YPQLFJODEKMJEF-UHFFFAOYSA-N;InChIKey=FGIWFCGDPUIBEZ-UHFFFAOYSA-N 293.0727 69 3;3 293.0839_87.9 0 0 0 0 1553810.257 1312185.866 2060611.58 1430852.141 1768381.861 624033.7496 711265.0381 2058977.143 2789603.287 618405.8003 503269.1027 3495822.492 944151.9917 0 685207.3692 2732011.978 940317.568 349163.3667 712173.6511 3214150.695 1290588.311 1639326.528 2097361.079 4837958.493 4452746.442 1856169.515 1249442.689 3164628.77 1301954.416 1010286.988 655924.0798 8361706.96 3411569.155 1348390.849 374520.6896 1293528.638 402864.8519 1222237.33 442432.0284 3933937.77 1197666.859 1473956.598 0 0 0 0 0 0 680398.3097 710532.5467 4010918.666 554879.0086 682768.0918 611201.9467 6114863.34 1947850.214 3226812.49 1016185.526 1146515.834 942525.5889 0 734862.2406 475857.714 946334.1673 2218051.917 1562918.33 2376332.848 3484962.217 581295.8241 633492.6912 2150128.341 5808072.308 805651.5512 2060469.411 1025276.311 1364978.085 4127307.755 3188626.507 1297044.726 758923.6516 0 2869192.24 1315393.492 889526.6896 2725614.541 1208171.079 2386613.268 960293.4705 817947.0563 793448.537 0 0 0 0 0 0 356667.736 376491.5029 3311209.017 1017388.85 2419782.804 0 3836172.042 0 689938.5579 7812430.321 1714150.369 0 1609494.055 782913.8114 1127777.738 714479.4287 1004976.305 4189598.103 934850.6422 776866.1403 285918.4283 215927.5065 267300.3126 3659317.487 1511038.633 1063334.121 0 660787.487 2140602.065 1504766.628 1522533.957 984724.4549 4327151.802 1403812.884 2060260.65 3187469.543 868410.2388 0 297740.5459 2082532.211 1215755.645 933212.6972 0 0 0 0 0 0 699892.0353 655134.6151 2025628.903 949535.0922 1066772.857 1142681.159 1316672.958 861841.1113 1271425.299 0 0 1254298.939 1675015.332 1446155.37 5134084.466 0 0 1612208.667 0 587530.3295 672435.3411 1215148.077 5714121.021 1764176.141 0 3099688.976 1349700.877 5079819.075 1672911.283 836681.3817 1246261.506 627052.536 1834526.467 1536474.731 1059253.398 1266331.769 1985176.392 1142756.417 1113525.856 0 0 0 0 C04583;C07423;C09479;C10059;C11096;C14985;C14986;C16188;C16189;C17475 6-Hydroxyl-16-dihydropurine ribonucleoside;(6R)-16-Dihydroinosine;Pentobarbital sodium;Betagarin;52-Dimethoxy-67-methylenedioxyflavanone;6-Deoxyjacareubin;Croconazole;6-Hydroxy-2-(4-methoxyphenyl)-57-dimethoxy-4H-1-benzopyran-4-one;6-Hydroxy-457-trimethoxyflavone;2-(4-Hydroxyphenyl)-567-trimethoxy-4H-1-benzopyran-4-one;4-Hydroxy-567-trimethoxyflavone;7-Hydroxy-245-trimethoxyisoflavone;9-Demethylmunduserone;Ophiopogonanone A M+Na;M+2Na-H;M+H-2H2O;M+H-H2O;M+H-H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple NA;NA;InChIKey=IHPVFYLOGNNZLA-UHFFFAOYNA-N;NA;NA;InChIKey=ZXJJBDHPUHUUHD-UHFFFAOYSA-N;NA;NA;NA;NA 293.0839 87.9 4;4;4;4;4;4;4;4;4;4 293.0978_95.3 0 0 0 127703465 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116276051.7 271146023.8 438219167 0 46520956.9 48576491.39 0 39811976.79 0 0 0 0 0 0 0 0 0 0 41210075.58 0 0 40375523.35 41350219.03 0 0 0 0 39675078.31 0 0 0 0 0 39789610.77 0 0 0 0 0 0 0 0 0 0 41194877.29 0 40708384.28 0 39678853.42 111605767.1 0 36881807.31 80370635.61 76373261.42 0 0 37067069.7 40876835.91 0 0 0 37241365.73 0 0 0 0 39691249.91 0 0 0 0 0 0 0 0 0 0 39220846.78 0 39981143.38 0 39322935.83 0 0 38904366.74 0 0 0 40339607.64 0 0 0 38174896.54 37497396.53 38506642.43 38811071.91 0 36889961.21 116584670.4 43043169.41 49967532.63 54547998.29 0 0 43701865.36 0 0 0 45782821.12 46626307.12 0 46977195.23 0 45489621.73 49555701.47 50518196 47307008.21 46200678.45 44494132.1 0 0 0 42640715.39 48582898.37 47841423 0 0 47853066.35 52178068.81 51541581.07 48735128.91 45200004.43 50718315.82 48554580.65 48659932.45 46637811.11 45596888.18 44570060.39 46475611.66 45377539.96 45229888.05 42513777.24 44407259.38 43079617.73 0 C00284 EDTA;Ethylenediaminetetraacetic acid;Edetic acid M+H Unique InChIKey=KCXVZYZYPLLWCC-UHFFFAOYSA-N 293.0978 95.3 3 293.1455_78.6 12170124.62 0 0 0 5850531.395 5233400.487 0 1261178.469 17660858.8 7309350.636 11629519.2 54123814.64 156330428.7 4278312.643 3877442.642 27599560.05 17193319.76 0 3262438.034 9420829.052 7810271.467 7787614.566 33384984.98 12422530.04 5069777.978 4555678.236 37145852.98 9851689.486 17684684.49 12617858.55 16953880.25 4784560.321 18524671.38 17398853.47 8240743.65 38032568.32 36213763.02 51333381.77 10000266.19 14354836.31 22741240.66 26950474.4 3809073.888 13300822.33 4764507.036 4143895.129 0 0 0 7180373.266 7373822.526 7328405.437 7180895.791 7142898.398 9792921.036 7679234.822 10575696.83 9216629.68 9078045.284 38170861.27 10340437.58 12975401.22 22881264.41 14697020.63 15397460.53 10502606.41 8088370.07 18883901.76 15025865.9 23600110.61 11190020.98 8639086.979 7129446.373 7233641.54 14715523.29 11568429.2 9756741.168 10714688.76 8860417.196 12931740.97 13071389.31 9425589.389 15451299.77 42429436.66 10811975.57 177931094.5 13703659.26 9621951.001 9591203.476 14860856.85 8482325.472 13091387.94 9341213.972 9120436.892 7305098.903 7355572.214 7079057.71 144742.8734 648463.3619 505168.3662 196421.0322 139956.9163 10766589.92 3287232.881 104514618.1 4006969.828 16775902.33 2486324.209 4495948.943 20722945.68 51277304.07 5191811.406 7815710.115 9479551.748 10672080.99 4864815.481 5775653.297 11968477.49 12836970.62 12318233.46 0 0 19800089.07 17121794.03 70465253.44 11847296.96 15916875.72 5858076.913 60552772.77 93058750.16 8633273.661 14351097.52 31290872.06 3444852.487 74315486.05 3627525.535 4799394.576 11824769.34 6023743.643 3095576.996 3163455.598 2889568.049 217455.1195 135383.7485 171073.4521 0 0 0 0 0 0 0 0 0 13298946.34 9780789.028 12320032.15 73558769.67 14663281.7 50020545.87 8854281.448 35308472.22 7881320.995 16709940.81 20420876.09 23924642.08 3827813.842 0 0 14115886.88 22540607.72 63600282.25 190031.2851 18314543.24 71980077.52 34089725.86 15587507.32 13854074.3 30518109.08 14792021.71 95911091.68 33848542.08 10654314.33 11962196.99 41930924.59 0 0 0 0 0 10977838.17 C00303 Glutamine;2-Aminoglutaramic acid 2M+H Unique NA 293.1455 78.6 1 293.1749_118.5 1644674.826 1515992.223 1489852.071 501201.8215 321906.761 788343.2305 0 1115930.058 1517996.877 0 2257019.751 0 1848811.4 0 249253.2315 2622956.896 2877433.915 2594992.307 1605711.637 1212795.356 1535498.116 0 915004.9802 997122.9077 0 990124.8419 1075393.519 763886.4488 2165578.494 1170138.743 2398333.7 1683320.105 1540629.896 953737.3301 1112836.68 3393863.222 580970.8612 906284.3968 1298230.075 1516985.775 1793763.054 1769198.278 1322306.174 2116145.205 3189758.371 5162377.294 1621147.475 3757676.243 1469108.962 789817.5377 623963.3828 860923.3044 718631.8001 717785.6659 609758.5287 825630.1575 705630.0694 554315.5626 838555.4751 673870.7271 878957.1104 502283.7337 725553.6993 3393598.36 758034.8141 643429.2125 614027.9989 814145.5043 680740.4419 633465.7032 636947.4927 601641.9774 593846.3269 587832.065 489395.6906 597758.2996 747016.941 766384.6706 658994.0824 515308.6763 710139.1139 665693.181 719779.6893 717305.8397 636223.0094 0 675236.1646 549731.1216 623981.8507 770324.7687 575297.6226 698508.7509 618736.2933 936428.8331 596564.4948 773122.5687 899317.1924 0 3836002.774 0 1161251.113 548059.7578 1690930.591 1809053.245 1360895.515 1279883.02 967071.5215 2336434.653 2001239.95 3009166.253 1223878.126 1211532.892 2630701.643 4446818.843 846446.7279 1123844.962 1012326.961 3177139.569 3046941.014 0 0 1233871.055 1513451.536 3604693.72 0 1870741.727 944567.8974 1323849.702 1700700.147 2051488.637 0 834294.5319 2562726.56 2240125.282 777876.9047 1094796.433 1180755.295 1492349.735 2185603.103 1376788.05 1662381.203 906953.0818 2075395.003 2156614.325 0 2468060.634 1529909.549 0 0 107075.8317 1376345.825 573661.431 0 1407955.704 1141893.843 1483410.911 0 4088364.154 2212481.49 2111682.719 1716301.445 1687955.664 0 0 0 1016439.465 2763482.971 3682395.08 1959066.372 1872942.913 1765256.367 1799998.173 0 475919.8803 3000345.264 5254509.623 3297958.717 1800608.961 3251878.763 1598279.953 2575647.845 1383378.087 1154260.642 1049047.62 1094600.524 3468570.301 370930.9782 822568.71 1973129.254 0 0 C09741;C10459 Trichodermin;Gingerdione;6-Gingerdione M+H;M+H Multiple NA;InChIKey=KMNVXQHNIWUUSE-UHFFFAOYSA-N 293.1749 118.5 3;3 293.1947_18.9 1647747.184 3068607.28 0 0 5708407.333 5533424.626 1804270.591 2587538.327 297632.1948 3313807.083 1768609.83 2447432.186 0 1530140.102 297021.7069 994459.756 932059.661 2142379.246 0 0 0 0 1833663.937 2669584.627 5255873.99 4938047.907 0 465119.2496 238973.9681 373353.9221 3873962.8 3100986.04 0 0 0 0 0 0 359939.3855 0 2571694.313 1064095.967 957043.3068 6833225.468 5068565.347 5200825.07 0 0 2249565.957 201783.7108 183282.4593 186839.3847 208853.3359 233385.8956 4778731.456 3601958.174 3048298.668 1896440.624 491256.0841 1196394.357 3196094.312 4812600.135 6766118.652 2394687.784 2323402.797 2925528.263 3259658.684 1484552.637 4600521.523 2031796.888 2221782.676 141962.8851 142569.2272 189557.4312 8140728.197 707291.6244 3058112.255 186976.8504 331871.348 2188626.959 278700.0038 280069.3088 318374.0739 0 205174.4379 0 699562.84 5128774.378 166278.6828 5306883.466 153922.5432 164873.0395 191538.2896 371027.6682 327851.3209 246133.0237 185598.5313 697335.375 664243.5858 640157.1314 672128.3071 713617.4214 757797.3021 768165.2685 676662.5069 4932457.519 1533218.242 724945.9139 676427.4961 1551284.969 1131760.986 1234763.108 1114816.489 5531556.192 1031474.425 1052225.989 838772.0096 6338958.01 503764.0665 1065663.65 669519.4712 663782.7274 683245.5053 444760.1768 682127.3173 1173830.62 772044.0253 1989444.342 999202.4785 1412157.478 832377.1276 1503618.735 904319.5495 630212.8313 849308.149 727225.9501 7202143.099 710806.9937 824644.4088 9236855.575 833414.1938 1185846.897 1256381.949 1162506.44 1326572.569 845981.4049 740819.5262 712209.2828 625959.452 712926.9509 726919.8206 6031121.998 2236274.857 5046683.969 1743100.288 5098450.621 986925.2322 1110024.391 1223142.544 745427.1436 1019249.878 656747.5804 1134612.818 718065.7698 679588.8337 1667903.127 915757.7665 680270.5632 785649.4563 2779701.676 1005044.417 988923.9766 901506.6911 817989.5835 909007.3735 727260.1325 747418.1473 745159.5385 814943.3643 722454.5758 749869.4429 9630788.842 945302.969 4306404.875 5439618.049 931218.8703 730226.4572 706675.8293 672218.6364 645828.0222 698872.7089 C06535 Physostigmine;Eserine M+NH4 Unique InChIKey=PIJVFDBKTWXHHD-HIFRSBDPSA-N 293.1947 18.9 4 293.2086_83.9 477201.7875 0 0 0 345423.7246 367607.3593 279252.3199 1243463.993 991270.4082 1263381.494 1442596.412 0 0 529148.6108 550536.3687 354823.3034 658550.6214 850086.4774 790695.3193 771368.7219 1177942.24 1213202.666 1396641.677 583212.7692 599013.6669 830358.7971 961369.7136 896916.5622 1125450.395 0 1271425.738 974264.1175 1508298.553 1252774.378 493966.2277 0 580703.0702 645292.2983 1152015.354 835706.3798 451960.288 1019620.801 1269295.11 721221.9123 368335.1978 871308.1418 0 0 0 0 0 0 1154774.861 992583.3026 805291.1488 1489175.535 924976.2991 926589.8736 1517162.65 0 1127584.878 1579274.378 1347189.611 0 547760.6365 507487.0175 1224989.799 961973.0512 776517.1755 928795.9549 459295.5019 629912.8202 843216.9286 448510.3981 159251.5962 728589.4528 685181.5466 956054.1461 1303384.371 1027943.881 649126.5599 544000.5601 1411041.879 0 404309.8804 0 233698.7255 905972.5254 729836.1004 1005881.424 787744.3996 502307.3079 656309.7809 195563.3906 0 0 0 0 0 0 528968.9241 739457.1467 851148.2496 1199037.369 0 644301.8217 214107.3887 1191176.88 1053182.923 1922762.154 369920.5831 936598.1351 1783013.634 939724.2908 1020072.657 812074.6853 627155.3198 1356612.455 670386.6937 1467700.726 451149.1436 462059.4948 690385.5591 0 376581.7979 1309491.99 1050962.894 1597635.755 0 0 692199.8795 688107.0884 816725.9601 860823.2469 944612.1507 710608.0435 926956.2109 848089.3675 784484.9891 922244.8033 374687.6136 653173.294 0 0 0 0 0 0 559238.0841 578345.0815 887111.6895 810871.0176 632484.6563 1000764.887 542783.0633 1218783.548 0 0 882014.7403 643391.1373 1381617.175 2592801.948 833360.769 0 0 0 1095690.197 589897.6295 576002.4177 943654.4782 503857.9773 0 566267.5669 758715.8765 0 773190.3413 1334089.496 1009684.548 0 1093841.777 1838858.378 0 930205.7864 911166.7961 1041349.136 405314.2751 630746.3007 0 0 0 0 C01226;C04672;C08319;C13816;C14911;C16319;C16320;C16324;C16325 12-OPDA;(15Z)-12-Oxophyto-1015-dienoate;(15Z)-12-Oxophyto-1015-dienoic acid;9(S)13(S)-12-Oxo-PDA;12-Oxo-1015(Z)-phytodienoic acid;(9Z15Z)-(13S)-1213-Epoxyoctadeca-91115-trienoic acid;(9Z15Z)-(13S)-1213-Epoxyoctadeca-91115-trienoate;(9Z)-(13S)-1213-Epoxyoctadeca-91115-trienoate;1213(S)-EOT;1213(S)-EOTrE;alpha-Licanic acid;(9Z11E13E)-4-Oxooctadeca-91113-trienoic acid;4-Oxo-91113-octadecatrienoic acid;4-Oxo-cis-9trans-11trans-13-octadecatrienoic acid;(9R13R)-12-Oxo-phytodienoic acid;(9R13R)-12-Oxo-phyto-10Z15Z-dienoic acid;(10Z15Z)-(9R13R)-12-Oxophyto-1015-dienoic acid;17beta-Hydroxy-2-oxa-5alpha-androstan-3-one;Etherolenic acid;(9Z11E1E3Z)-12-(13-Hexadienyloxy)-911-dodecadienoic acid;Colnelenic acid;(8E)-9-(1E3Z6Z)-Nona-136-trien-1-yloxynon-8-enoate;910-EOT;910-Epoxyoctadecatrienoic acid;(9S)-(10E12Z15Z)-910-Epoxyoctadecatri-101215-enoic acid;910-EOTrE;10-OPDA;10-Oxo-1115-phytodienoic acid;(11Z15Z)-10-Oxo-1115-phytodienoic acid M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;NA;InChIKey=OYKAXBUWOIRLGF-VMBRNALUSA-N;NA;NA 293.2086 83.9 3;3;3;3;3;3;3;3;3 293.8792_70 4387122.401 1625062.074 1785020.72 1933240.541 1346247.318 342766.5041 672001.1783 0 0 320541.9766 770526.6898 533540.25 563239.5576 919051.0369 275573.1339 1100208.024 0 0 0 213416.6228 0 793802.294 0 162552.2756 287349.0367 1280208.021 205541.359 0 1230429.254 0 634965.1056 0 336801.6489 268106.4218 950984.8478 320013.2626 294406.682 1756861.892 0 0 0 1756694.695 1320101.209 0 454631.4014 247301.3541 1869182.033 2074182.649 2037114.647 2019658.298 1457187.106 1326826.049 129015.9223 0 0 0 0 0 0 0 0 67268.55542 397027.4341 105937.527 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245612.2743 0 2486528.954 0 184838.3165 0 0 0 2892738.827 162720.4585 0 0 1287501.094 1415341.683 1435199.91 1462849.783 2052777.04 1342153.639 1458679.365 1403363.589 248298.7585 227226.0819 0 0 235935.3756 0 302913.6839 0 0 0 2560696.187 0 1879681.773 1932939.817 0 0 0 0 0 0 0 0 0 0 0 0 0 674439.5652 0 618351.9018 1328469.259 222407.2773 0 0 0 350302.453 0 1398134.673 0 0 415080.0762 1166796.899 1282029.018 1271727.908 1391232.504 1069151.973 1324853.862 1227345.136 0 0 0 0 0 0 0 0 0 0 0 0 0 1777934.466 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 669656.2751 0 0 0 183017.9546 755879.9996 1267711.965 1266619.818 1175261.111 1060324.662 2952145.239 - - - - - 293.8792 70 4 293.9992_82.4 374241.373 1010206.536 525888.4729 405678.5376 0 0 0 802810.4792 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 691884.1964 0 0 0 0 0 0 0 653484.9825 642924.6495 1081964.491 1330598.232 558501.5455 609485.1948 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 487323.2099 550787.2721 1176604.411 1085460.345 617768.9642 486615.0823 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 422123.3374 431050.1705 1048824.704 872600.5661 657111.5728 635845.7159 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 635846.3386 619307.1964 991115.9316 0 - - - - - 293.9992 82.4 4 294.0169_110.8 0 0 0 0 0 0 0 0 0 0 0 175561.4707 0 0 0 0 0 0 0 0 61930.86093 0 0 0 0 0 0 85475.57402 0 0 0 0 0 0 0 0 124736.5952 0 0 0 0 0 244511.5536 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 574653.1977 3923257.288 0 0 557343.9148 567891.0425 751021.4756 0 0 1393537.132 0 0 726018.0024 0 0 141062.7762 0 310661.0602 0 0 680012.7717 0 1835816.882 1324931.809 0 0 0 0 0 0 0 0 377632.2678 555900.2412 375398.405 410835.2431 0 0 0 0 1286120.05 213432.5356 0 0 0 977356.8513 439591.4288 1096551.099 1732716.049 337883.5604 452743.6071 574180.0919 416494.2226 516766.8173 157356.3685 0 0 0 0 1083126.754 0 0 0 757707.8665 0 0 0 584693.8789 1996090.636 0 983872.5752 0 0 0 0 0 0 0 0 0 465212.482 373342.5218 0 164591.5172 551524.3221 633767.2152 739319.9645 0 7332577.169 0 617908.9246 661765.0821 0 1243269.939 0 0 0 0 588382.4379 350527.4605 150265.2667 0 0 1157341.85 307777.4091 714935.0125 914906.0297 0 0 675305.3611 0 520030.7406 859709.7204 939923.9544 0 715573.9135 325007.9004 119466.2223 541557.9671 0 0 0 0 C11605;C13844 NAc-DNP-Cys;N-Acetyl 24-dinitrophenyl cysteine;N-Acetyl-S-(24-dinitrophenyl)-L-cysteine;DCEBIO;56-Dichloro-1-ethyl-13-dihydro-2H-benzimidazol-2-one M+H-2H2O;M+ACN+Na Multiple NA;NA 294.0169 110.8 4;4 294.1486_78.9 1248933.573 0 0 0 1544978.835 1563884.288 1912819.604 0 4030763.942 461397.9079 2577470.3 7220206.171 23041161.28 1065818.943 868904.6418 2598010.45 2740107.571 978672.9076 1629615.623 893160.6184 348311.7276 0 4003898.824 3465381.322 1008761.516 408357.1797 4779251.202 2468590.855 2502729.46 2971302.707 3884652.025 1168204.551 2734829.59 2697541.463 4638668.311 5174533.265 6499766.347 5704489.357 2146287.927 2568216.054 3770958.631 2399020.966 326893.6976 979514.873 1242221.397 2258205.227 0 0 0 0 0 0 0 0 1842823.033 0 1088652.789 0 0 7482117.999 1758760.525 3181571.914 2486828.252 1907617.745 2988401.217 1832685.095 1511383.491 2665345.324 1509016.993 3853607.979 2938395.746 1150169.147 0 0 2066160.204 1705597.785 1933294.363 1203666.406 863741.1818 1732493.332 1196057.383 1884589.19 1589818.584 6501476.888 2505115.738 23317874.57 1480499.544 1340337.243 1360871.433 1620676.376 1122692.067 1865877.096 946768.4882 0 0 0 0 0 0 0 0 0 1442567.698 0 13653352.78 1949969.245 2440635.752 0 2568311.453 6829520.888 7186733.014 0 1652398.025 294998.4096 1392614.861 0 2199806.834 518212.8724 591317.494 3465929.602 0 0 1421553.878 1127611.736 8297771.134 604433.6711 1194530.987 1717268.156 7573339.781 11373814.22 1752982.147 1259391.616 4922197.979 0 10088842.2 1520923.161 0 489047.2304 1092869.094 1036681.238 0 0 0 0 0 0 0 0 0 0 1085618.807 1493743.786 802646.8308 6415887.11 771058.6775 1403522.646 5472577.189 8007791.618 1272738.668 7123193.052 0 6355116.13 714403.5554 1463108.943 5352903.515 3917560.357 1864159.071 0 0 716970.3685 1551880.101 8435570.053 0 1247177.063 8488460.787 0 672092.8678 1954213.636 2586764.793 1241958.623 12109233.26 12381738.84 811750.4341 623573.1116 5116974.513 917686.9428 0 0 0 0 296840.1273 C09222 Melosatin B M+H Unique NA 294.1486 78.9 2 294.1547_18.9 823006.0055 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34286.71506 4630271.912 0 0 732480.8284 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1302480.914 0 0 0 257132.4917 213227.5949 219881.2262 184964.3266 233507.4984 889388.3189 345689.499 0 0 0 0 0 7586116.563 0 405271.6704 188574.2803 191020.5479 0 775049.7314 0 180378.6183 184990.4971 216014.305 208812.8975 0 915624.2737 268686.5544 464926.7132 202664.6282 1088636.735 205157.1454 216832.3596 331815.7348 0 1071528.429 0 479937.3161 252165.2803 437562.2672 189672.7657 188808.687 193044.0261 228424.3244 227546.4837 256758.6593 266207.1225 0 0 172322.9235 1214501.125 155702.5292 150277.9089 460644.4136 126577.1976 0 109953.1696 0 130003.8821 0 273927.108 0 175714.5912 148898.3819 405555.4971 462663.8219 141236.3246 0 0 546914.4081 0 153339.8909 145969.1992 0 0 3134744.185 135666.6822 1054454.512 140538.1372 5007697.974 0 1161403.538 1076617.625 0 114131.7227 0 115465.9923 133700.4597 0 492270.4683 805727.0344 0 168475.3775 572903.4298 1190937.508 0 0 51875.61126 56144.78038 64413.64582 51716.19255 65460.4663 45860.67662 26306.76701 39057.35985 0 1375307.003 140687.2218 2450000.056 1581266.536 0 296442.4937 2208613.998 975472.8326 0 1052431.996 0 0 69170.65361 64850.08721 53765.26016 0 0 95098.11736 0 2816687.912 1478429.709 64722.46512 32561.84604 45928.04482 71714.23862 0 0 1407431.325 60382.00768 0 76298.90579 67584.1616 59218.45438 64298.3649 0 4029931.358 - - - - - 294.1547 18.9 4 294.1786_91.1 0 0 0 0 0 0 0 0 0 0 0 0 9892962.391 0 0 0 0 0 0 0 0 0 2208676.157 0 555653.8537 436521.9048 0 0 291554.2192 0 0 0 798574.9164 0 0 0 1643121.738 2155298.064 0 1038195.06 0 328735.5235 424280.1024 224599.8986 406134.7059 1118264.524 0 0 0 0 0 0 0 0 611096.9713 1890264.163 0 0 0 0 0 0 0 0 0 0 0 695557.4904 0 0 810342.7027 0 0 0 634258.6384 726455.6901 815799.97 661260.0458 822035.5674 0 837385.4066 0 0 0 1700576.486 0 669531.9395 656974.8347 731652.0766 811169.1292 714678.7398 1169037.494 796703.7637 1148964.436 0 0 0 0 0 0 0 0 449178.8533 288505.5917 8100602.228 295881.4598 349247.9467 395687.3008 388358.4574 0 6252608.338 352818.3191 283813.6311 486967.6709 286424.2502 356096.038 419145.603 517685.2801 744713.3401 893912.0841 0 0 761442.1131 486152.7435 4103254.155 613259.9021 675337.4574 349718.6936 4805392.876 5646707.586 693141.7945 517763.321 3418083.332 115401.8111 6192934.043 405478.9359 455236.5302 592477.5032 217647.9319 437578.2697 533452.5489 588885.6196 0 0 0 0 0 0 0 0 148071.1912 0 0 480939.7867 422282.4918 395965.506 241197.6943 1722676.525 0 4504656.691 707414.7688 3789808.679 363211.7929 386480.9112 551003.8735 2574601.552 85702.14673 0 0 932399.3899 1390029.114 2339333.177 214807.6387 565039.8626 4165843.108 3828359.265 839850.2041 337121.916 3764012.398 957413.6262 8725819.45 0 268858.5724 569246.3146 4043757.915 176702.0547 598819.1864 0 0 0 0 - - - - - 294.1786 91.1 4 294.2064_25.9 0 0 0 0 0 1540852.881 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1427574.841 1555129.19 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1372060.89 0 0 0 0 0 0 0 2045125.364 2253820.651 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1668972.412 1126610.535 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1464712.278 1574905.94 0 0 0 0 0 0 1818319.072 1655721.599 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1331018.577 1796973.89 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1477612.413 1552186.776 0 0 0 0 0 0 1877834.292 1514633.76 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1748778.864 1424671.703 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1308811.385 1306725.57 0 0 0 0 C04875;C07892;C20216 (-)-5-(tert-Butylamino)-2-hydroxypropoxy-1234-tetrahydro-1-naphthol;(-)-Dihydrobunolol;Pramoxine;Pramocaine;Nordihydrocapsaicin;N-((4-H ydroxy-3-methoxyphenyl)methyl)-7-methyl-octanamide M+H;M+H;M+H Multiple NA;NA;InChIKey=VQEONGKQWIFHMN-UHFFFAOYSA-N 294.2064 25.9 3;3;3 294.2152_96.5 1490238.156 0 405865.8539 536479.6152 2669321.392 2658172.166 346306.1706 0 0 391582.7072 705119.4577 0 0 515818.5687 169799.6236 684176.1956 258093.6877 0 0 223052.4962 674533.5459 998349.537 536038.5196 132687.2099 2817778.541 2642373.235 0 199501.9523 525013.9131 180696.1838 0 210341.4485 919290.2161 0 0 406309.8402 506402.034 0 0 312199.6307 691528.8953 581550.8068 440566.374 260750.7534 2794352.082 2676529.451 512015.5109 502401.9821 0 492652.7875 2671379.328 2382105.389 0 188169.61 248960.8847 0 0 0 0 0 0 0 548185.2842 0 203416.554 0 0 143958.1265 0 0 0 0 0 95986.40241 0 0 0 0 0 0 0 0 408983.1248 0 130097.0333 0 0 0 0 570071.4703 0 0 1665103.004 1783331.674 1841732.614 1898448.643 436700.3556 0 828483.7735 702383.1428 0 0 164526.955 0 0 0 0 0 493303.2736 0 2217426.5 0 1436415.796 0 0 0 0 0 357615.3077 0 0 0 0 0 1673243.307 213279.3389 339607.5674 0 1970790.488 1950946.958 927810.7531 0 0 0 1392072.45 0 0 0 698024.8409 454215.7582 2255224.89 2124210.004 471637.5324 553026.8018 0 0 321516.8417 265057.6795 0 0 228266.5808 0 0 0 47662.27805 372061.7853 343914.8385 0 0 0 2511421.192 1641100.514 1242999.903 386363.2531 947043.5173 404008.8208 0 0 0 586497.6228 490327.0698 0 0 716417.8945 1285269.959 1546965.547 688570.3949 0 1458570.804 0 0 0 300015.0049 633382.656 598752.0499 1469812.892 1346286.827 238602.1458 230388.8924 1274561.312 3904976.507 C07230;C09856;C10592 Molindone;Carolinianine;Elaeokanine C M+NH4;M+NH4;M+2ACN+H Multiple InChIKey=KLPWJLBORRMFGK-UHFFFAOYSA-N;NA;NA 294.2152 96.5 4;4;4 294.7509_19 848028.8092 842043.9224 899211.7574 894975.9428 759786.6828 1992135.89 1867650.335 2358016.117 813046.0018 779296.5786 844560.1714 821825.4095 792433.4596 802788.0764 802108.5122 796520.8322 1437690.419 1326319.501 905664.6674 1683674.533 815483.2634 803824.446 5301104.639 894468.4259 790875.9545 970734.4233 843653.6318 825195.9939 819388.1478 831989.8209 1892032.484 836328.2283 837592.4812 825192.3623 883569.5221 825489.246 858441.5317 1435057.504 5692626.274 844054.4703 2973096.699 845298.2954 834713.0715 817889.6564 2426825.519 793616.9092 906968.414 759875.6571 734567.9023 0 0 0 1573677.695 1766965.092 1945405.592 1984534.805 1378808.384 1874128.755 0 1486067.389 3386370.136 1934611.402 1237869.265 0 1744536.517 2188566.968 0 1638161.783 0 0 2151444.561 2007715.056 2729087.5 3366493.868 1223287.925 0 1942824.701 1930924.574 1344396.142 1882176.818 1249750.213 2606903.221 2312846.573 0 3063586.029 0 2621077.187 1814428.765 2893930.7 1633106.963 3287692.522 2124277.992 0 0 0 93826.07387 0 141272.2913 474836.9709 217550.7956 1981735.064 2324301.534 1010061.214 123503.2585 2513380.532 756497.5089 1239510.134 162452.4554 1345706.225 94245.1235 2068109.912 1886354.718 657160.4546 2366011.991 1647456.236 111457.2999 2684255.704 3050434.181 1890349.128 2815685.237 2804688.405 3063294.72 610950.6481 1070376.915 572142.5194 1260425.622 2098489.485 162918.6141 109651.0705 215475.7177 160910.2847 2352612.519 156463.1595 1977604.377 1906239.311 1884865.236 1962203.992 2303205.578 147056.5516 2041441.684 2498828.72 1719672.038 193160.0548 213764.3578 187817.3858 79075.17703 119757.3264 89040.05888 1671425.171 2014627.226 1512876.836 2393235.602 0 2128729.063 1451835.199 2004379.111 0 0 3565199.505 2142940.548 1297719.221 2483136.838 2443820.761 120647.5073 0 1567721.054 2331833.831 2813353.895 2374670.828 1253287.074 1438063.186 1825524.09 2310768.156 2421743.867 0 87960.06292 3028369.893 0 1973060.311 2622590.081 1159684.988 2010284.226 1949906.265 3236326.588 839225.8034 1977445.688 1674015.97 302952.0977 0 104215.2409 142589.8246 - - - - - 294.7509 19 4 294.7819_112.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173887.5448 0 0 179551.9009 0 431834.629 0 0 0 0 220150.2591 0 0 0 0 0 0 0 0 988937.3136 0 0 0 0 0 0 0 0 0 0 0 717647.236 763441.6383 0 568433.7776 0 0 1021095.582 0 0 0 0 1013494.55 750499.3409 2322886.994 569293.6451 0 1498860.843 0 0 171786.3744 0 0 99214.29587 833988.9072 460292.2162 239054.0914 0 0 0 0 403929.6856 0 0 404564.4376 0 1287631.133 0 0 0 0 0 0 0 0 0 0 163184.3986 798306.495 0 371321.8427 68060.095 0 0 0 345611.941 0 0 660291.4466 0 0 0 149371.761 213672.4917 0 0 0 250422.696 702991.6083 0 147557.1128 0 0 984805.7305 0 0 0 0 0 0 1758578.241 0 315968.9762 146248.7424 0 0 0 0 0 0 0 0 0 154532.5752 0 592971.2845 395834.6684 0 576712.5426 452805.7592 411635.7921 805138.4903 0 0 0 0 0 0 0 0 0 0 0 141525.3018 465514.3912 414395.7759 0 0 0 315165.9506 0 0 531928.2312 0 0 0 3861289.367 0 0 0 0 0 104073.6578 0 0 0 0 446893.6675 - - - - - 294.7819 112.8 4 294.8432_52 0 5284352.115 361150.449 0 1835044.073 0 0 0 763503.4867 0 0 0 0 659059.1395 1449106.184 0 0 0 2058796.028 0 1181769.553 959381.2995 254481.2523 0 0 0 0 0 0 0 0 0 1731494.696 0 0 0 0 4574275.206 0 1976888.526 0 0 0 0 942192.1584 0 879802.2795 431423.3456 3075628.704 2488246.871 2603338.424 1682224.621 1809443.181 1658328.151 0 0 0 636182.5095 0 0 0 0 0 0 1523525.538 987544.7525 0 2046847.569 0 1570318.654 924831.8675 824719.8524 1010113.567 1631234.994 0 0 901734.2439 718004.6679 0 1718210.71 0 0 0 0 0 8838302.384 671397.8347 938642.769 587314.3214 773107.3777 1572416.746 2645124.592 694219.544 866939.6473 1323963.049 1455546.117 1136129.533 1083372.643 1443975.626 1889409.535 789205.8881 570888.4494 449530.917 1982523.903 0 809737.5332 1130653.586 613277.5398 0 0 0 3337454.245 751301.6727 1747920.469 1603975.178 1606542.823 0 0 0 629561.1937 0 657355.7146 0 1183160.486 0 0 2212207.862 562459.4125 0 0 0 0 408258.8319 0 1177323.126 0 669407.7627 1658909.746 1495512.831 0 0 1231102.769 2405699.162 5565531.064 4070938.532 3846047.325 1475476.589 1015099.209 688763.9204 2112357.32 0 0 712874.1985 4766069.726 0 0 4096982.591 0 0 196161.7424 2292884.733 0 0 0 0 2864509.935 0 0 626092.4052 409048.0872 0 0 2395868.198 0 0 0 1378266.329 2014792.431 0 0 801528.7284 741068.2043 0 0 0 1076418.379 692274.7688 1314090.165 1475384.175 1971165.676 0 - - - - - 294.8432 52 4 294.8649_47.4 3236196.282 1759220.697 2976574.898 982544.2914 6564865.531 5606946.523 4945245.851 5684346.597 5378412.58 6902331.527 6071365.344 6068068.736 5479923.2 6224056.229 5516298.559 6012362.038 6804187.111 5501558.127 4870638.945 6552509.731 2679980.415 6980830.972 504926.5388 7636558.164 3880908.37 3531706.005 0 3184242.178 3596673.754 3121459.765 4669067.616 7024316.543 5791279.958 4670259.029 4294776.299 535017.6462 4385936.439 4575757.993 5423722.402 3644266.677 9081752.308 3953477.718 6525845.836 6803485.429 2814100.543 2722057.199 0 0 0 953377.3624 3647980.346 1078260.724 1417840.292 1682734.5 7466550.679 3629897.717 6891745.216 6639759.916 7531596.397 3789411.069 0 6294692.504 10044507.82 3764057.122 4904272.668 3393032.834 9136433.002 1345967.069 5774275.47 3917425.456 2066535.702 4210884.853 1458379.255 1849962.983 4796268.048 7124511.723 4747119.092 1289329.819 1636502.388 2519483.135 3354028.152 1776617.448 3728577.639 3313968.179 3823861.232 3870844.375 2428342.136 6587302.408 5772287.511 7226899.958 5724199.764 3595425.199 4428539.82 6535423.831 2201151.741 998108.2318 0 3242104.128 780185.4133 2494992.23 1613333.926 850957.9159 6344726.342 7374929.672 3633355.336 5487773.981 3026209.117 4967671.692 7618686.233 2488266.84 3922284.486 0 7705728.944 1541838.691 3991755.339 3943962.795 0 6447526.768 5523162.67 3779799.807 2140212.997 702351.9514 6723593.398 4315162.145 4300387.98 4682756.773 1983254.581 6246907.243 7387789.349 0 4846113.746 4306686.191 2158634.136 4535827.636 4789427.411 1543090.574 1764307.762 4902549.419 5172762.69 5397607.15 0 2758461.829 6428442.616 0 5194247.621 4063291.672 1772121.173 3372816.903 1383723.012 1757208.731 3606119.507 3126237.021 5079772.607 5205686.488 0 8193466.101 0 2509387.94 14385560.87 7157775.226 8077783.033 5710709.293 8471597.497 3556800.335 4918925.365 0 0 3233126.668 5294262.117 3033458.784 1864547.399 3049675.899 0 4491804.714 2761954.615 4927742.102 0 0 3400300.32 2005444.32 1902914.292 2896688.656 4465617.982 5009376.484 7831808.531 1868591.039 1582839.808 1249538.916 1414066.047 5315483.525 3923669.751 - - - - - 294.8649 47.4 4 294.8846_131.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 413301.532 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 954548.9965 0 1141326.695 0 0 0 763257.9468 1052121.324 1294932.736 0 0 0 898689.583 1113263.887 0 0 0 809269.002 1555737.338 976572.9726 988085.9639 0 0 892782.7 1454380.549 0 795464.6194 0 0 715818.2113 278714.4837 1239834.479 749386.8695 1339307.968 1965776.807 1072651.942 494800.0085 962924.4513 880653.7542 821325.0589 1018425.614 0 0 0 129980.3327 0 0 656053.7861 863467.2644 0 172313.0832 0 1392100.734 1010209.499 1522941.666 1730287.051 0 229937.8384 872372.6698 338580.855 839696.6042 0 1341514.213 0 0 0 0 1276219.067 783112.5649 0 1214276.428 383876.3861 0 1651204.231 1250870.511 1002372.175 0 0 0 1815301.711 0 0 1377733.059 2330608.705 800314.4 1332260.292 1168218.832 0 654589.5398 0 0 179773.8816 0 0 0 932982.0162 0 1744402.153 979013.6543 2093669.317 1131893.027 0 0 806841.4929 0 0 115959.3567 829423.5986 0 0 0 0 0 0 1030529.734 1010296.177 1435332.845 0 0 0 390523.2201 0 516148.1086 0 0 0 1347893.325 674324.9947 1409245.485 470975.7255 740145.6489 0 610919.0802 826150.8297 297156.7607 279038.2461 0 0 - - - - - 294.8846 131.5 4 294.9235_195.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1025258.616 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 528580.5952 458801.876 0 394235.5398 287346.3502 0 780668.2337 0 0 0 143486.2221 1199136.723 692299.3963 0 0 1285734.964 1389893.402 1111915.148 665876.9481 662182.3925 0 471772.8712 0 626089.9883 903407.0619 0 0 1199354.229 0 0 936409.5489 617922.0521 0 259639.2357 285552.9548 0 681206.002 0 359109.5231 465326.4365 0 422187.5191 412404.9343 0 300739.5889 120861.5343 492788.9901 0 1244146.1 483361.6727 0 468327.6099 1066315.353 0 879158.1917 0 424777.7779 0 0 0 0 0 649828.1123 0 433694.1964 0 500063.6689 0 0 0 0 0 442249.1537 0 741796.1702 452207.464 0 248767.3674 676080.5004 0 0 0 0 0 0 0 0 1268183.83 0 0 0 0 0 0 0 0 0 265377.3854 0 1044679.129 0 0 124300.4774 568138.7904 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1485942.962 1242751.654 552928.5853 0 0 1293473.508 0 0 0 0 0 0 534034.5922 0 0 0 0 0 234939.2672 0 0 583421.1899 0 780438.7224 - - - - - 294.9235 195.3 4 294.9388_65.6 561954553.5 380549454.3 320035903.4 298316790.1 424931135.4 405494268.5 375920529.7 352952352.2 365814339.9 390852596.4 382339158.9 404117276.9 344541466.7 371041023.6 351861807.4 396645983 371403460.2 377784896.4 391998000.8 390046893.9 370840167.3 440687828.2 359169783.4 416186138.7 404686103.5 416296141.6 380788262.2 368893194.4 397512163.3 421973011.1 386267423.1 400424452.9 371312338.6 399018623.2 392223397.1 392603061.2 375648195.3 392955747 362698976.2 385516210.5 401038656.1 416512660.5 405054195.3 437028799.6 421481509.9 402113037.1 278494579.2 282267718.2 272821013.2 315067564.5 304260085 310773883.7 373552044.8 371668548.2 419683755.2 391550059.8 390676516.7 412114230.8 405098405.6 393390163.3 430305761 419967571.6 470922758.2 424467829.4 505922432.9 431387551.4 388817631.1 419607338 375752429.3 392006472.8 401657091.1 389460872.5 333256044.9 335764823.1 382817474.5 394211154.2 380042788.4 356851964.6 382350942 402946630 401386992.8 411589715.3 409062980.6 394261937.8 390776036.9 354682873.2 383595097.9 369870069 394935719.8 405738084.6 376883336.7 374504414.3 368529669.7 363340280.1 280102445.9 282443184.8 281055587.9 283256569 289799576.2 273162667.7 340944218.9 341160300.6 428222391.7 406442720 388759967.7 412168520.6 402533915.9 402645902.4 398379555.5 355965254.9 405805938.4 401528395.1 460899341 409875864.4 386086355.3 400008811.8 399060749 425053547.3 395738206.2 427336137 332343743.5 346256380.1 410165380.7 401103511.7 400036903.1 386097061.2 414548020.1 393443148.8 414033867.5 400427644.5 430729518.3 388284531.5 376261466.9 372952155.4 410715733.7 407424277.3 366645191.5 378959425.4 413423832.2 390774474.5 381786125.4 371605301.5 272018276.5 259894482.4 271231668.3 299704851.9 322252941.7 313010855.4 335842682 335499162.4 399886003.8 377106356.4 367525580.9 367653577.8 385968772.8 392828459 412767597.4 418875527.1 401664068.1 385372236.5 411928995.4 429404839.2 407419447 415207729.8 414826666.4 398323709.7 388962355.5 344352439.1 327437601.3 396966772.4 405062554.9 449532239.3 383544303.9 403842319.7 420134414.7 417390928.1 415294632.1 393655403.9 306435858.6 385462392.3 408635005.3 375083272.6 421084599.3 403784171.3 393955984.7 392680632.5 377490110.4 307256170.8 302418820.7 300531874.5 375605327.1 C11702 Tienilic acid;Ticrynafen M+H-2H2O Unique NA 294.9388 65.6 4 294.9567_75.7 0 0 1478699.965 0 0 1407534.932 0 0 0 1366125.718 2730869.916 514018.8565 0 0 800061.8594 0 0 0 2278455.416 0 0 2639314.304 0 0 0 2095725.551 0 0 2191523.816 0 0 0 2490362.656 0 0 0 0 1560804.742 0 0 0 0 0 0 0 2750724.03 1418893.108 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 636213.9079 0 0 0 0 2384414.256 0 0 806005.743 0 0 0 1203897.189 0 851275.8844 0 0 246106.0226 675983.7082 0 0 1231146.369 0 1147995.214 677224.4323 746353.8035 0 0 0 0 0 0 0 3978298.369 0 0 0 434582.9099 1460566.903 0 1448068.893 0 1426602.825 0 1414610.488 587279.8218 0 283854.8925 0 0 0 0 0 0 0 117977.0616 880233.9904 0 0 538573.7662 0 0 0 0 0 0 532877.9431 0 0 0 0 0 0 0 0 0 0 0 822137.5174 0 2450298.325 0 1267998.733 0 0 0 0 0 0 0 0 612982.9733 0 0 0 0 0 0 0 0 0 1460540.362 1720996.681 0 1414982.556 0 0 0 1263939.772 0 885249.548 1382758.171 0 1772051.154 0 0 0 0 0 0 865601.6959 0 0 C03797 Oxidized Photinus luciferin M+2Na-H Unique NA 294.9567 75.7 4 295.0086_45.3 0 0 0 0 0 0 0 0 0 0 0 2719636.324 19621059.04 0 0 0 2160686.715 0 0 3367640.824 0 0 2092090.074 1149286.727 0 0 0 0 0 0 0 287176.2138 546237.2127 1907739.211 0 0 0 1242838.4 0 1662503.327 0 2565044.329 896839.0912 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2564311.101 0 0 0 0 0 0 0 1954790.612 3682959.327 1578907.589 900145.8488 0 0 0 2677766.775 1267363.784 1250338.459 0 0 2092423.29 2877706.984 0 1247682.186 2575134.249 0 22033574.69 0 0 0 0 0 1617846.52 0 0 0 0 0 0 0 0 0 0 0 1201773.145 15779284.7 0 0 0 0 2950604.629 0 627538.4138 0 940733.3531 2515225.298 1745286.629 0 0 1103491.484 1556969.651 0 0 1779360.697 3291408.715 2939869.162 2583962.548 885085.6215 532580.7825 9515156.86 10568452.7 996729.8612 2092761.097 11417441.88 0 4649530.638 0 0 0 0 675493.4045 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2426544.133 1101176.055 0 5513162.839 8845303.955 12353647.61 0 0 0 0 0 2641326.186 0 0 0 0 3590666.958 0 0 5097046.773 2294207.03 8420018.159 3162554.386 3343143.945 8370516.956 0 9054680.307 0 0 577962.669 0 0 0 0 0 0 0 - - - - - 295.0086 45.3 4 295.022_73.9 0 0 0 0 377582.1712 566382.4343 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 459055.0254 320014.5769 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266900.8826 266763.8897 0 0 0 0 0 0 188475.5646 466039.0444 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130621.4262 116301.3204 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288082.0406 307392.3318 0 0 0 0 0 0 140349.137 136362.9344 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114229.8365 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214649.5647 226764.0321 0 0 0 0 0 0 124642.6254 121293.6192 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 135900.4166 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192512.8168 360700.7609 0 0 0 0 C00943;C05695;C07497;C07658;C11226;C12105;C18932 35-Cyclic IMP;Inosine 35-cyclic monophosphate;gamma-Glutamyl-Se-methylselenocysteine;5-L-Glutamyl-Se-methylselenocysteine;Malathion;Sulfadiazine;Fenarimol;Thiotropocin;Triarimol M+H-2H2O;M+H-H2O;M+H-2H2O;M+2Na-H;M+H-2H2O;M+2ACN+H;M+H-2H2O Multiple NA;InChIKey=IEFQLTYCECVOLL-UHFFFAOYSA-N;InChIKey=JXSJBGJIGXNWCI-UHFFFAOYSA-N;InChIKey=SEEPANYCNGTZFQ-UHFFFAOYSA-N;InChIKey=NHOWDZOIZKMVAI-UHFFFAOYNA-N;NA;NA 295.022 73.9 4;4;4;4;4;4;4 295.0302_64.3 2791176.101 3750259.941 2508978.596 2171820.859 2984300.187 3059028.13 0 1866449.542 2109790.674 0 2255578.506 1817040.42 0 1891008.417 2078173.578 0 2780947.643 1454713.224 1853616.779 1956134.07 2036397.715 0 2626458.601 2737866.389 3834475.307 2555106.991 0 1915983.512 3332272.627 0 2412801.254 3200352.941 1691728.24 2627585.913 1809983.6 3623701.554 3076217.277 1667823.024 1550482.751 2401758.393 2653641.567 2143952.89 2624601.11 2633236.832 2897173.211 2618331.027 4233360.301 4324821.773 4594150.62 3631865.203 4008068.607 3958945.37 3300452.592 2419309.519 913966.5544 1796408.496 1778668.499 3558498.979 1888712.071 0 3547221.943 2143012.362 2999618.794 1605241.675 2663305.004 4712593.725 3306086.467 2174730.408 0 0 2734555.763 2310138.905 4602731.086 2903997.276 2462720.104 1466763.576 1274420.856 2070295.893 2986825.771 0 0 2139393.079 0 725308.2857 2919475.141 1869855.099 1649793.414 2706733.522 2446377.929 3083597.89 3944998.864 3064904.236 2762039.516 2782887.382 4085406.372 4212056.953 3591721.323 3833324.2 3872250.087 3178613.589 3042554.532 3320359.472 0 1713491.841 0 2100517.705 1767200 3719472.185 2191591.578 3908719.09 0 2389270.314 0 1668975.722 0 3675883.916 2458193.832 2329520.242 1215517.236 2718961.118 3845561.004 3233886.759 2615440.927 2112125.059 0 2038392.227 2827650.85 0 2129872.582 1373117.452 1410971.429 1985820.829 590075.4891 2928296.79 2426886.357 3160523.979 1924886.38 2257564.809 3418119.068 2971248.806 3043651.083 2031792.667 3375346.637 3467931.555 3630676.066 3462767.123 2538163.894 2302885.339 2540020.783 2804174.043 3355377.757 2257531.11 4745389.817 2205328.491 3544439.903 954475.2274 2841132.658 2013582.999 0 2280882.346 0 2489323.185 675254.9164 2638599.549 0 1854955.182 2650219.546 3584070.203 2730413.404 2970117.989 4201846.513 2590508.482 4322961.535 1773204.292 1763343.453 2734134.586 1492625.001 2990468.624 1564767.155 3142394.462 2172864.207 2624973.475 3124098.77 1815290.639 982898.2966 2965483.54 2216291.95 2363169.462 3216311.693 3559627.822 2467394.231 C14237 4-22-Dichloro-1-(4-methoxyphenyl)ethenylphenol;Monohydroxymethoxychlor olefin M+H Unique NA 295.0302 64.3 3 295.0581_75.4 0 0 0 0 5866010.426 6011902.503 0 1619135.521 0 2150335.656 4834077.26 7766192.519 12792052.25 936300.7986 2763481.063 2386689.612 3263258.571 0 2884033.375 827438.3194 399305.3592 977184.3231 1867961.852 0 4403245.465 6043900.242 1007979.793 1310535.322 774774.5393 4953845.532 3261704.157 5080342.543 5988958.291 2146163.844 2840917.172 7283749.257 2746983.651 1779086.961 0 3753605.509 0 2912355.412 2540608.924 4947864.139 4294714.724 4219271.664 0 0 0 0 0 0 0 0 2362047.383 0 0 0 1185459.061 13111509.43 0 753920.6101 5385832.772 0 2896377.137 0 0 3679991.847 0 2815952.311 407401.2967 1628104.392 0 0 2968119.35 983065.5227 1759451.935 0 0 2288511.889 0 1488876.837 4517037.063 4273154.204 0 1492528.326 4734545.92 0 0 3491620.224 8100696.173 3397923.351 3832926.433 3585218.944 0 0 0 0 0 0 0 0 2539266.294 1633906.397 16343761.58 1242781.258 1392123.375 0 1255079.023 5412426.832 2035217.428 1173881.144 1932504.243 1433054.768 2126824.362 0 1377759.331 1392267.787 1876462.529 1936101.908 0 0 1622946.086 2591401.886 7036748.916 1759435.038 1071758.045 2225574.051 8439528.44 4883718.52 2907998.525 1634191.95 3185282.195 1490877.645 5896822.049 1645121.284 2077613.236 1700539.319 0 2237819.679 2334973.848 2424678.985 0 0 0 0 0 0 0 0 0 0 0 0 1936397.257 4602276.844 1582667.565 4657403.365 2706326.964 4868231.151 4215789.139 8732314.932 4002394.08 4445690.054 2151429.01 7898771.925 1834605.25 0 0 8321081.316 2445144.895 0 3086137.022 4947629.71 2229885.458 8896241.77 3793297.387 1704428.686 1508330.608 1098291.997 1791411.335 1599991.901 733116.9794 670504.2537 2562417.242 2190782.876 1597552.013 0 0 0 0 C00509;C01263;C01592;C02007;C03567;C04503;C04798;C05641;C06561;C06800;C08578;C09047;C09614;C09751;C09826;C10201;C12087;C14458;C15567;C16232;C16765;C17222;C17223;C17405;C17673;C19189;C20444;C20638 Naringenin;457-Trihydroxyflavanone;(2S)-Naringenin;(-)-(2S)-Naringenin;369-Trihydroxypterocarpan;(6aS11aS)-36a9-Trihydroxypterocarpan;(-)-Glycinol;Licodione;Aspulvinone G;2-Hydroxydihydrodaidzein;2-Hydroxy-23-dihydrodaidzein;N-Phosphoguanidinoethyl methyl phosphate;5-Amino-4-chloro-2-(23-dihydroxyphenyl)-3(2H)-pyridazinone;Chloridazon catechol;5-Amino-4-chloro-2-(23-dihydroxyphenyl)-3(2H)-pyridazinone;5-(3-Carboxy-3-oxopropenyl)-46-dihydroxypicolinate;5-(3-Carboxy-3-oxopropenyl)-46-dihydroxypyridine-2-carboxylate;Naringenin chalcone;2446-Tetrahydroxychalcone;Isosalipurpol;Chalconaringenin;Aflatoxin B1;Butein;Rubrofusarin;Butin;(-)-Butin;734-Trihydroxyflavanone;Garbanzol;374-Trihydroxyflavanone;Pinobanksin;357-Trihydroxyflavanone;Betavulgarin;p-Coumaroyltriacetic acid lactone;Dihydrogenistein;457-Trihydroxyisoflavan-4-one;274-Trihydroxyisoflavanone;674-Trihydroxyflavanone;Citrinin;2-(5-Methylthio)pentylmalic acid;2-(5-Methylthio)pentylmalate;3-(5-Methylthio)pentylmalic acid;3-(5-Methylthio)pentylmalate;Penicillin O;Toralactone;2-Amino-5-(5-nitro-2-furyl)-134-thiadiazole;Triafur;Dihydrodemethylsterigmatocystin;DHDMST;GDP-4-amino-46-dideoxy-alpha-D-mannose;GDP-alpha-D-perosamine M+Na;M+Na;M+Na;M+H-H2O;M+Na;M+NH4;M+ACN+H;M+ACN+H;M+Na;M+H-H2O;M+Na;M+Na;M+Na;M+Na;M+Na;M+H-H2O;M+Na;M+Na;M+Na;M+Na;M+2Na-H;M+2Na-H;M+2Na-H;M+H-2H2O;M+Na;M+2ACN+H;M+H-H2O;M+2H Multiple InChIKey=FTVWIRXFELQLPI-ZDUSSCGKSA-N;InChIKey=QMXOFBXZEKTJIK-UHFFFAOYNA-N;NA;NA;InChIKey=WBOWBLGZAXVREM-UHFFFAOYNA-N;NA;NA;NA;InChIKey=YQHMWTPYORBCMF-ZZXKWVIFSA-N;InChIKey=OQIQSTLJSLGHID-UHFFFAOYSA-N;NA;NA;NA;InChIKey=VRTGGIJPIYOHGT-UHFFFAOYNA-N;InChIKey=BEMHMJYMGFZFFQ-UHFFFAOYNA-N;NA;NA;InChIKey=UQGVUYNHDKMLSE-UHFFFAOYSA-N;NA;NA;InChIKey=CQIUKKVOEOPUDV-IYSWYEEDSA-N;NA;NA;NA;InChIKey=WEHXAEGTVPWKDY-UHFFFAOYSA-N;NA;NA;NA 295.0581 75.4 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 295.0678_43.6 0 8846987.05 0 0 0 0 1247111.964 582058.1517 0 0 722555.8077 2087884.462 0 476843.6328 411299.5281 1198476.004 1672693.815 1422833.452 2599971.583 0 1899250.224 3657738.718 0 0 0 0 0 2594401.564 666516.5985 0 0 0 1595575.484 0 0 0 0 0 790295.232 0 1604750.325 0 1818692.752 0 0 0 0 0 5491625.412 7431031.526 0 0 0 922489.55 0 2476396.303 681383.4587 0 0 0 1619149.186 989730.5879 0 0 0 0 1510994.561 0 0 0 2776628.42 0 0 1208427.579 753743.5875 888260.2875 2083299.28 1042041.885 1236443.141 0 1515043.505 0 0 0 0 1556370.51 813216.042 827857.8761 0 0 730777.6796 0 0 0 0 0 6888466.61 3566428.281 0 0 2565857.452 489503.9056 0 1544036.54 0 875384.6607 1405615.806 2064531.447 0 0 8747757.989 829688.9255 685690.1254 1586081.025 857236.6901 2107728.67 647741.2926 0 3618597.654 2633193.21 352890.4278 449655.6492 0 0 1713792.928 0 1497849.03 1378780.889 7348598.572 0 817341.061 839197.3225 0 916514.5607 1198166.14 1220350.144 986201.8782 793880.8919 0 970223.0661 475671.0489 494031.0692 0 0 2313259.255 8404177.815 0 0 2521376.777 1544814.849 0 632548.0488 1317880.686 1104875.313 1571031.474 903490.8794 0 0 1799642.41 1199679.11 0 1346664.395 0 0 0 1300358.958 1765568.632 2980788.994 766194.1337 571028.991 792235.5309 737614.7711 1256225.312 1162406.397 1182462.999 0 1675671.208 1179112.802 0 783490.6433 1283094.402 1167410.691 1930990.695 1863728.553 1430748.902 937589.3958 908292.3731 0 0 3663183.993 0 C17132;C17133;C17136 Aplysin;Filiformin;(-)-Filiformin;Laurinterol M+H;M+H;M+H Multiple NA;NA;NA 295.0678 43.6 3;3;3 295.116_15.3 1074259.473 0 0 0 447527.3056 580211.3215 1534650.42 2140507.736 2028471.349 2421111.242 2623704.303 2370419.152 1934499.824 1868090.882 1714420.742 3311147.831 1961276.769 3035873.284 2703267.761 1758022.81 3628943.681 2675153.041 2155282.601 1583184.175 434880.1897 603130.2676 1756487.941 4141759.25 1234024.806 0 3598356.669 2805882.208 2379095.399 3052597.633 2259667.357 0 1825553.944 3166567.072 2606286.529 1807716.647 0 2025374.107 0 1424807.06 368739.099 441400.0428 0 0 0 8109110.859 0 0 414284.1393 1027332.609 1696023.157 2374464.992 1367173.279 1323957.317 2584755.934 2359343.011 142663.911 2388780.668 0 2694824.625 2644498.903 1660151.585 965710.3478 3437644.182 675876.6336 1585493.219 2944195.834 1058923.752 907335.344 135544.3852 158780.5023 2971733.415 1200171.92 2800096.551 2208851.88 2695915.141 2299769.067 2707936.352 170201.7423 116217.0961 1205503.551 1351731.28 3252025.182 3555359.252 971995.5229 1286638.902 206091.5946 1881681.722 496635.9594 159182.1526 0 0 3152169.274 3915832.138 0 0 670092.603 1365457.977 1650980.357 3029229.416 3116766.484 3070477.324 4858676.219 5822641.139 1803380.462 0 7145544.258 0 0 0 1337785.131 0 0 0 2857105.394 2339340.398 1544994.476 998289.5185 2140463.163 0 0 2823959.687 3824255.328 4841979.05 0 1609084.163 0 3942522.944 6297402.838 0 4093416.29 0 2534491.925 0 2823560.531 0 0 0 0 0 3919740.575 3807372.928 0 0 871559.0513 977190.6603 2012058.098 73666.85015 1566738.996 85499.68791 826787.1724 478014.4247 0 0 3001766.177 54044.83558 2421222.114 858822.6995 0 3293188.301 0 2838971.692 1477449.624 777172.7054 1156633.88 10928866.69 1825613.734 3601184.895 2413058.894 42327.11596 2823794.255 0 0 0 418269.3796 2208032.755 1314116.589 1971608.778 2134754.428 2293785.967 3602167.212 405216.5437 370652.0489 0 0 2138850.02 2423287.704 C03411;C09570 N-Glycosyl-L-asparagine;Tutin M+H;M+H Multiple NA;NA 295.116 15.3 3;3 295.1316_10.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2610237.54 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95771.65398 73910.21863 86109.44952 126693.6331 0 0 0 0 0 0 106956.857 91769.92066 0 0 0 0 1879137.681 89265.85066 0 0 0 0 78942.66399 0 94534.55236 0 0 0 130033.5603 0 0 0 0 0 3417040.996 122022.6785 0 0 0 0 87117.50402 91462.19008 83478.4973 119673.2977 0 0 0 0 0 0 0 11074.95177 42876.13827 0 41919.70174 0 1138684.752 0 0 0 24944.59338 0 0 0 0 38883.11417 0 0 69018.08066 53413.99585 0 0 0 21281.53333 0 2079196.851 1102775.306 0 0 0 0 0 0 0 28006.76465 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 89458.76679 0 0 0 1117296.384 0 0 0 0 0 0 0 0 0 0 0 0 89681.55762 0 0 0 88626.20547 0 123612.3686 0 121784.6061 0 132020.0763 78372.9223 0 588118.0817 0 0 0 91932.44203 119180.0444 0 0 0 0 C11045;C15049 Aspartame;(2-Butylbenzofuran-3-yl)(4-hydroxyphenyl)ketone;2-Butyl-3-(4-hydroxybenzoyl)benzofuran M+H;M+H Multiple InChIKey=IAOZJIPTCAWIRG-QWRGUYRKSA-N;NA 295.1316 10.2 3;3 295.1514_14.2 1130551.472 782837.5431 488942.4428 187713.5569 1041308.948 1203483.672 216237.3885 276259.7657 301832.8751 250866.1815 387764.7991 295481.3766 232910.6234 219679.53 247757.444 225760.4996 259984.4646 230589.4806 246394.3207 213555.5405 222192.0562 260650.9969 272438.4426 194861.1988 1088977.451 504726.7382 251875.2182 3422505.344 401450.9104 231624.7152 1440391.916 231118.4044 231531.5055 1639792.069 964214.2988 215702.122 247794.9485 232844.7148 171426.3978 140753.2271 484695.4711 1157244.753 202749.5547 213692.0459 752394.3632 252922.0352 231162.5274 649209.539 0 840972.0626 258547.749 243510.5313 757255.2742 877616.3169 298385.2716 317866.6851 316781.0295 313219.2103 261809.6157 261668.4461 283732.7611 316264.0254 565090.7855 263363.6739 304525.4898 308179.4798 311310.6388 285364.5553 294994.816 303852.7488 1063299.185 293117.233 940241.616 282378.0091 307853.9685 1051303.206 314641.5013 1707674.335 310733.2469 292175.6605 1089189.648 326092.6652 327304.9232 569071.3462 328845.606 309345.9173 304850.4714 867356.7521 305101.5574 255884.4628 306665.2829 315806.0848 1197904.061 806653.797 289420.998 278832.3463 3011134.09 147721.2428 159650.4113 238500.3144 1754645.69 1488888.72 229894.4209 227984.0273 228478.4245 233948.8341 215141.2698 273747.5873 251406.2622 2269913.276 289970.58 339169.5553 157235.8305 210851.4506 249777.5549 1277092.246 292512.4314 284027.5784 251569.578 283824.6574 1032714.507 1371374.819 263376.3709 285800.0213 258214.3477 295357.3291 278979.9207 1276005.996 2519266.36 322578.546 277671.6149 276649.8903 314143.0882 267813.0407 300316.4313 280151.166 242508.4474 237970.7621 301326.5858 277171.4326 1524427.469 1105265.407 215590.7218 155762.4289 132072.3027 135160.2714 122072.261 73302.00283 1503407.085 2352353.924 142075.0318 184005.008 172413.6588 251550.0982 168588.2516 355404.6369 215419.0703 360385.1413 271704.2811 240961.07 224730.2347 270308.2885 220109.3 224571.4565 190731.5262 169052.0365 198021.1339 1634083.67 1590670.673 104575.5656 164998.5563 201398.5794 134506.6075 198062.0561 1080866.831 188034.4805 220383.2059 832924.1385 180707.77 150513.1892 169666.4151 192930.958 231907.9883 217249.6567 1677026.88 2642073.816 1652304.961 108602.31 61661.27415 150950.2383 1390309.04 C07417;C07539 Penciclovir;Aminopyrine;4-Dimethylaminoantipyrine M+ACN+H;M+ACN+Na Multiple InChIKey=JNTOCHDNEULJHD-UHFFFAOYSA-N;InChIKey=RMMXTBMQSGEXHJ-UHFFFAOYSA-N 295.1514 14.2 4;4 295.1754_31.5 0 0 0 0 0 0 0 632567.5888 0 737802.0675 1552683.273 3309244.797 3356822.705 1263233.937 530175.0555 1448083.94 0 0 714287.2801 0 0 1753764.148 0 1917373.496 0 0 995034.147 1292354.17 0 0 1327445.273 1210016.329 0 0 0 0 0 2563993.019 2221793.871 1603240.013 1422169.639 6087547.734 1595661.405 828430.2778 0 0 0 0 0 0 0 0 0 0 3598336.612 0 0 4323264.409 0 224852.7045 4408647.64 1737144.607 821579.2061 0 0 786625.1382 2425349.876 3559702.125 5530621.716 2177886.311 998498.0204 601466.2768 0 0 2177280.088 4120240.705 1616485.963 0 2089563.133 1764071.362 0 0 1662344.398 0 632611.4932 0 2065381.828 1619655.029 3940891.71 1414196.651 212293.2459 1929643.429 0 0 0 0 0 0 0 0 0 0 887646.7251 814858.4915 0 381048.0723 703250.4067 1308694.56 1684015.966 662035.9369 4204986.61 1092085.962 1253266.299 1337722.729 3528878.743 569514.8374 1179964.012 966636.3694 0 2879414.554 0 0 0 7333419.507 2004091.387 0 1289404.678 3743217.553 1147334.525 3797237.323 1852610.305 1049573.471 7423249.008 857629.482 1085566.398 1421158.786 0 674742.5503 672486.3872 2249261.604 0 0 0 0 0 0 0 0 0 0 1315156.451 1060301.726 1661620.1 349996.5757 984270.5503 1558097.169 0 0 1151403.718 1000595.441 1736996.841 1428953.821 0 0 0 1632562.084 7272055.22 0 0 1343998.396 1325277.611 1341900.323 1451524.503 4040325.072 2047991.705 2844095.241 1192473.632 1725218.785 3733932.728 1478087.55 3655853.388 1038704.922 1288957.424 500387.8142 494967.5096 0 0 0 0 0 0 C07827;C09890;C10771;C10780;C11789 Butabarbital;beta-Obscurine;Leontiformine;Retamine;Metazocine M+2ACN+H;M+Na;M+2Na-H;M+2Na-H;M+ACN+Na Multiple InChIKey=ZRIHAIZYIMGOAB-UHFFFAOYSA-N;NA;NA;NA;NA 295.1754 31.5 4;4;4;4;4 295.1803_31.5 0 0 0 0 0 0 6157129.345 9160103.687 10258840.01 4826280.06 1229029.234 0 11459943.63 3479177.848 11535465.16 1813662.113 1038759.086 3761452.681 3153810.533 4487252.264 0 3522932.505 1990011.682 6752695.651 0 0 6543688.165 2094105.591 10662027.26 0 27170324.08 16898909.25 11017745.56 23804861.14 7251810.392 8073416.824 30551947.62 8521555.841 8548633.967 4286432.532 3500495.025 8227395.247 5140930.794 11412691.91 0 0 0 0 0 0 0 0 0 0 1490229.7 0 0 2167533.122 0 18545542.19 0 7253536.84 1687963.614 0 7494808.478 1490809.436 16151439.99 1540253.894 0 7619996.613 6794541.728 5736034.932 0 0 7167690.851 18831320.33 3296299.337 17964772.48 5026602.345 13309492.53 23842262.12 31662545.88 2579735.94 6310152.137 8392193.703 5529313.976 8924945.352 15267455.56 6571688.185 14174343.11 5348791.933 5839783.884 0 0 0 0 0 0 0 0 0 0 19816838.7 8858895.471 18002042.91 1581402.26 7251533.667 2396667.436 8727009.762 7868196.536 0 15317583.03 8851636.272 11689465.43 0 8980295.175 16082377.54 2144126.751 3692061.659 3292376.306 0 0 25619595.34 18005614.03 0 2661290.27 0 7044871.337 14682153.62 0 1079376.58 2511504.013 5329850.912 3317204.831 28572992.56 13021241.05 810192.8285 10528550.74 836366.1783 8873510.288 0 0 0 0 0 0 0 0 0 0 23652826.65 4502492.453 21083121.15 9214763.992 5806538.585 23784554.06 6525214.184 6021229.754 3633890.235 13474697.86 3397876.504 14907608.77 0 4507506.095 0 0 5118089.322 0 0 8068578.419 0 0 0 0 0 4029671.115 2225269.276 0 0 0 0 0 2706329.837 2160694.696 5786186.776 0 0 0 0 0 0 C06528;C09149;C11379;C11635;C16735 Cinchonine;(9S)-Cinchonan-9-ol;Eburnamonine;Vinburnine;Cinchonidine;(8alpha9R)-Cinchonan-9-ol;10-Deoxysarpagine;Sarpagan-17-ol;Corynantheal M+H;M+H;M+H;M+H;M+H Multiple NA;NA;InChIKey=KMPWYEUPVWOPIM-UHFFFAOYNA-N;NA;NA 295.1803 31.5 2;2;2;2;2 295.2115_19.8 1245800.001 1750692.093 1733785.405 1352962.42 1636458.056 1672678.849 2599931.876 5716195.226 1638372.834 1678280.901 9205014.586 6977810.911 4805209.627 1974375.394 1932328.44 2147332.618 6360695.415 2690941.427 2206891.12 2742298.415 8924488.14 1769285.108 1612254.305 10745273.33 1580231.795 1630036.721 6604026.479 7261879.678 7510250.351 1576172.453 2691650.158 2379486.63 1641705.743 2544600.046 7118059.605 10378740.87 10572900.93 1796014.843 1638108.98 3995244.662 7036218.475 5848324.902 3228053.752 1714235.502 1528241.892 1523334.21 1280986.086 1592122.254 1595241.073 641939.9429 1388826.274 1376423.977 1265887.378 1344002.343 3385529.774 2337983.715 1510168.006 5502892.67 1463907.25 11299020.3 6964101.619 5503144.76 6421714.232 4968491.549 1425551.255 7973007.08 8351214.793 3581148.555 6134950.635 5683739.24 4426297.46 6547222.576 1481095.251 1550369.247 4264488.145 8619022.195 6161699.352 4437109.274 9293433.966 2495056.765 3035906.671 4308880.049 1982619.995 1550243.202 1701995.638 1255288.46 1526295.536 3909737.726 2805074.112 1849414.441 1964462.383 7073828.947 1489705.953 1336303.797 1389109.987 1315418.624 1359645.289 0 0 0 0 0 6107252.825 4023303.348 7065086.993 8431784.637 8519165.65 5670456.3 7916281.86 2055635.142 3275595.623 0 4338779.234 7273722.107 8898010.372 3742897.85 2316705.778 11704483 5049460.597 3970267.503 0 0 3491159.914 6714213.236 5647349.997 0 4780144.162 3683363.276 5921119.23 3279046.644 7007565.638 5111079.016 6546056.249 5690081.102 6960927.787 1902973.553 515997.0711 7146834.634 7301746.227 8962912.54 0 0 0 0 0 767221.2716 755826.6408 745757.237 784952.4978 814742.7731 3913431.322 3614534.649 3230233.292 2098732.409 4782235.368 1286794.518 1322740.137 1226109.182 8120077.866 3014103.226 6004954.918 3273534.952 803400.9967 2303849.942 10194899.22 3737180.53 12302348.74 838186.1397 778317.5973 2246455.758 2929652.757 3922839.143 9886167.251 9950057.882 11204948.99 5743977.782 8838842.252 7297694.403 6099036.745 7992179.549 4102006.981 3759019.701 7263119.904 5661810.88 3255768.919 698136.988 663336.8911 713656.0651 688613.4023 712961.4813 676548.939 C09892 Phlegmarine M+2Na-H Unique NA 295.2115 19.8 4 295.2122_97.8 511391.7407 854247.6073 187421.59 354449.9204 12828578.97 12677692.16 652692.4979 892834.0432 1742602.632 4317360.627 2923020.346 1233238.202 1494068.595 3130492.013 983492.6885 3064933.833 1502726.583 763344.1458 1105094.498 1131635.106 3200401.542 5758095.664 3915266.504 1551074.158 11853262.95 12033403.23 857899.5653 1687247.363 2434017.817 1440601.543 1580682.355 1685190.158 2080066.631 1322695.218 1936731.319 2048673.619 2326560.007 2336540.949 942687.9373 1932920.614 1263047.688 4029904.935 3919330.691 3074582.904 12629642.78 11395817.1 329984.0473 324274.2932 343930.6979 1196469.05 8394174.206 7791003.622 2997574.352 4117635.772 1506068.271 1582275.889 1250814.05 1004432.616 1399268.988 1771188.442 1125356.682 1858090.622 3875666.015 1730646.275 1850317.016 1423216.795 993265.211 1947254.251 1384199.821 1518987.859 1177866.898 1883085.576 2570342.099 2531944.959 1906671.76 2793388.406 1416786.269 878253.9509 1080436.008 1377522.143 883329.6892 1322122.189 2699650.499 2279962.911 1905507.54 1523748.152 1136147.503 929403.5261 1718321.805 4911634.342 1877153.259 2942366.918 17598602.8 16607650.1 7182082.834 6419918.196 901867.4509 338811.4055 66258.63402 0 1865933.865 1564156.434 2332758.775 319606.5061 748547.5177 1282432.882 521425.0543 1271455.372 2408489.955 2592696.743 2224711.785 1140416.637 8443956.733 3375487.282 426642.2576 923570.9611 825594.7069 3151836.842 2802683.808 1546202.568 1032524.008 852513.6587 2072794.242 1272231.48 1968315.482 5171542.95 990234.3876 4191802.665 8494939.336 3537031.147 8182149.214 1516877.036 3243258.18 834504.5109 9662731.768 2131097.817 1917263.957 3486676.036 5590578.715 6814001.782 15079328.3 13410008.67 0 357669.5334 334495.7865 0 0 0 0 0 3057795.411 0 0 0 3214205.751 4426248.175 1795118.657 3420473.231 0 916020.7681 7637990.724 10127025.93 6566314.379 4005543.694 5931303.29 4681040.042 1290743.725 0 0 6896871.404 5794947.952 3331322.866 0 3913085.328 9774383.57 10662922.63 7335993.454 1050626.355 5383805.563 5835236.977 7306442.202 3802909.12 2120920.026 4466977.865 6212421.892 5376350.402 5633643.388 0 0 0 61786.68361 C09892 Phlegmarine M+2Na-H Unique NA 295.2122 97.8 4 295.2267_17.1 18873809.97 97908666.06 128561243.2 128474200.1 3775151.428 4079060.081 0 0 0 0 0 0 0 0 0 0 1445305.415 0 0 0 891142.1641 0 2404705.35 0 3209412.267 2926932.014 0 0 0 25019510.33 0 0 674269.6432 0 0 19293350.82 0 0 0 0 0 0 0 430830.6097 3318382.32 3175226.153 119907202.7 123009362.6 98552863.87 83211647.17 137872608.6 134045631.8 5326251.093 5627183.286 2211160.116 2337597.817 2676973.722 2430435.382 2139389.817 2210800.44 2232131.606 2247721.382 2302566.554 2010520.165 1924403.109 1987290.016 1953268.536 2002433.298 1955691.874 1970309.766 1845687.675 1989619.646 5120050.968 4921315.511 1955960.598 1986020.468 1908637.284 1967111.607 1959609.731 1901183.296 1979309.261 1964420.923 1931982.157 1881509.261 1973502.757 1971602.741 1987835.733 1836987.91 2063790.201 1980254.962 1963730.509 1848515.821 5892482.345 5687152.816 127258670.4 127935779.2 83467508.5 84149798.58 138582126.1 130945806.3 4984677.761 4988953.933 1562454.993 1574756.808 1650797.691 1555980.109 1631532.904 1520709.988 1571426.306 1538506.65 1558982.389 1549735.754 1596326.883 1547317.326 1445856.888 1542985.935 1539724.552 1507280.242 1560919.679 1651614.774 4358177.161 4309932.172 1514498.069 1540811.937 1519533.017 1589675.53 1551078.767 1553042.316 2375557.586 2123944.178 1547421.972 1679523.423 1567705.41 1749155.066 1509430.685 1609407.167 1520216.88 2286534.886 3369833.355 1447676.018 5791178.042 5670908.082 126219708.5 123417196.7 88294783.72 83813103.7 126601901.7 126896331.6 1714075.091 1637881.597 0 0 0 0 0 0 19384902.8 15254711.4 4448735.609 0 0 0 6496513.974 9820889.03 7413689.239 0 0 1387752.278 1565667.836 0 0 0 0 0 0 0 0 3073692.064 0 0 0 1237160.968 0 0 0 2667139.494 2484739.974 124113067.7 123871591.2 88355660.42 30260341.61 C04594;C04780;C13798;C14765;C14766;C16316;C16326;C16342;C16346;C19613;C19827 (9Z)-(13S)-1213-Epoxyoctadeca-911-dienoic acid;(9Z)-(13S)-1213-Epoxyoctadeca-911-dienoate;13(S)-EOD;8-(1R2R)-3-Oxo-2-(Z)-pent-2-enylcyclopentyloctanoate;OPC-8:0;8-(5-Hexyl-furan-2-yl)-octanoic acid;8-(5-Hexyl-furan-2-yl)-octanoate;13-OxoODE;13-KODE;(9Z11E)-13-Oxooctadeca-911-dienoic acid;9-OxoODE;9-KODE;(10E12Z)-9-Oxooctadeca-1012-dienoic acid;13(S)-HOT;(9Z11E15Z)-(13S)-Hydroxyoctadeca-91115-trienoate;(9Z11E15Z)-(13S)-13-Hydroxyoctadeca-91115-trienoic acid;(9Z11E13S15Z)-13-Hydroxyoctadeca-91115-trienoic acid;13(S)-HOTrE;9(S)-HOT;(9S)-(10E12Z15Z)-9-Hydroxyoctadecatri-101215-enoic acid;9(S)-HOTrE;2(R)-HOT;(2R)-(9Z12Z15Z)-2-Hydroxyoctadecatri-91215-enoic acid;2(R)-HOTrE;17-Hydroxylinolenic acid;(9Z12Z15Z)-17-Hydroxyoctadecatri-91215-enoic acid;Juvenile hormone I;Methyl (2E6E10R11S)-1011-epoxy-7-ethyl-311-dimethyl-26-tridecadienoate;Colneleate;(8E)-9-(1E3Z)-Nona-13-dien-1-yloxynon-8-enoate M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=GJWGZSBNFSBUPX-UHFFFAOYSA-N;InChIKey=PBGWNXWNCSSXCO-UHFFFAOYSA-N;InChIKey=JHXAZBBVQSRKJR-BSZOFBHHSA-N;InChIKey=LUZSWWYKKLTDHU-ZJHFMPGASA-N;NA;NA;NA;InChIKey=PSQSSLVXOIJSMX-XAFOFORCSA-N;NA;InChIKey=HHZKKFXQEIBVEV-CXXUKANQSA-N 295.2267 17.1 2;2;2;2;2;2;2;2;2;2;2 295.2525_274.5 0 749623.4036 0 733184.5357 713892.8094 1181821.735 776237.5729 824532.561 1164886.631 612990.9423 1245232.162 822514.6141 988272.3668 612493.2424 791331.4533 823341.5412 809216.9778 733664.0044 905003.4481 1198601.94 1007293.552 694221.953 1022602.215 713866.7268 647390.7881 829866.7328 1175670.484 1175436.804 1058102.59 0 1503622.777 1203549.929 1005460.845 743972.2475 841233.9855 970566.4934 455721.9004 1038310.369 1427495.187 673736.9446 620821.5981 1204183.232 1137883.085 921155.2736 493015.1924 952137.7575 734405.7635 791749.5745 0 946538.5892 579135.7215 1505403.558 1221873.693 1057839.268 686658.4121 980029.2325 848945.8996 1109725.58 1244242.419 1025566.576 1281902.319 981436.2153 1126401.477 519926.421 483137.537 846801.279 894945.8236 810060.879 921546.0619 1100862.607 1128551.38 653882.3909 910624.4946 805219.2584 1047570.067 928164.4275 929978.1487 887101.9605 1273034.818 745504.176 622256.0283 961194.7546 626441.887 808891.2232 955509.8497 531233.4088 637906.0238 1174070.99 701673.775 1052850.497 784391.8378 1086729.014 873157.3987 748047.2343 1164535.276 1046302.688 1160180.572 1149967.346 1258576.856 1164811.792 1112670.373 1242521.132 678523.9608 778807.0661 715175.4286 718039.6096 1313505.999 964474.2203 621904.415 853509.1435 905248.623 1197338.286 469644.8171 1133846.089 876432.0571 1071946.358 517073.6441 1089495.519 880380.8186 1112081.299 1059106.512 812831.7301 719652.4635 561556.7373 954106.4459 1232191.949 714669.3638 603724.6753 813752.8408 538175.8169 749456.0376 892408.0486 1063076.026 988423.0984 1083629.173 1006555.872 985966.3177 1036373.281 1100754.55 842961.1518 984289.7506 1001583.331 653063.8058 950434.0176 818780.7217 857283.6152 1204411.915 1004232.832 1229654.206 1081354.75 1083924.432 915601.1782 853426.5618 977305.7218 1119106.179 1061657.582 953550.6089 556317.4698 963763.219 727249.4291 887433.3071 1009723.397 616961.9109 828971.2176 0 538270.0732 1079320.899 682035.7307 1002058.068 1354146.52 728522.7083 486542.9227 1160897.849 1131734.912 1143325.945 551966.4968 944929.5978 854384.7731 1134675.306 1121265.406 985032.1133 565084.4528 502720.8679 955255.6613 579194.5838 895547.7525 1115725.702 1086666.463 965258.7079 1298535.76 1019861.938 - - - - - 295.2525 274.5 4 295.2526_11.4 0 208694.7468 0 211511.6269 0 22005.28172 42550.07626 148432.2699 0 25647.70508 320556.4038 272223.4087 173231.2841 59249.6059 152816.2645 181464.9058 211330.5963 135087.2596 282372.029 77003.69343 265364.4201 70410.25282 101024.0578 190720.369 57623.60193 49625.53817 231747.797 192461.9708 148430.0889 0 66759.65036 239714.2349 312137.3893 166119.8342 70700.33803 490823.3379 181725.001 0 114299.2733 186164.0682 241207.1923 11228.50696 167336.8834 169272.6024 130460.0732 55838.92354 268043.8915 273231.0731 37388.52243 79629.64416 102287.3419 67482.84519 346965.8738 599016.1141 55927.14849 219891.0181 53320.65552 61564.48661 30122.64237 40378.19622 50098.23117 196103.5956 56126.06358 38293.82007 635223.4559 51611.1144 65759.47876 53353.66696 60657.9417 58933.44668 50099.92406 55582.0802 771810.967 746254.4699 37736.43462 92314.21923 51357.74455 44892.5811 47818.74895 38423.46757 43405.93773 47860.50701 48815.01726 45483.11907 447195.3755 66921.93287 257235.4206 54182.62089 334176.9036 56660.45389 353577.7548 300879.6472 45534.4702 37493.78643 105853.4238 84320.9365 59870.18154 62046.9819 131254.8642 108622.4595 843297.317 291102.4914 51015.75157 52702.88091 49108.0315 49394.69778 61174.78449 95598.7968 54912.17662 83473.08408 40445.01707 43586.48648 38651.82798 374576.257 60073.86397 67084.31166 73598.00666 59143.04567 51023.88394 333062.5063 809070.8537 765274.9548 50034.44476 52899.41335 72692.26319 69180.77064 73194.77631 54692.9413 30674.98285 67764.72052 71678.42687 30691.58645 95625.56588 63587.38962 41231.48568 721333.0119 57264.46662 57873.03949 49754.55546 51337.3193 57635.84517 206319.7521 92813.45773 97457.04491 109583.0965 78859.50447 52613.25803 90185.60671 614651.208 670577.1274 23883.16964 258409.941 33922.72042 27376.28434 26401.19663 43639.95507 94889.30609 36994.49088 59749.7931 38780.79513 30537.58705 53833.33856 13564.7123 102716.8674 0 19176.75716 42635.02328 946868.5277 828240.7246 16444.53101 41640.12995 41142.54763 30228.83641 36380.78793 50613.70422 119312.6215 42386.77474 33727.91993 532272.0327 457785.2618 35195.16376 44188.54365 335378.3834 30688.43535 65541.4451 33724.66421 384109.4361 63691.11172 82893.06845 31155.35965 70535.17475 - - - - - 295.2526 11.4 4 295.8757_69.9 3255804.924 1484881.283 0 0 0 0 996558.1089 0 0 740998.182 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2522080.909 1639163.698 1955039.636 2053406.362 0 0 0 0 0 0 0 0 0 0 0 473644.0541 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1359614.635 1312221.724 1884444.091 1799585.499 2537455.93 1583655.744 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385583.4402 0 302586.923 0 0 0 0 0 0 0 0 0 0 0 0 2061852.287 1499315.373 0 824426.2346 1940515.714 1875883.782 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1687286.372 1949639.5 1066348.773 3122856.215 - - - - - 295.8757 69.9 4 295.9205_69.6 0 2721112.857 1820092.792 1839979.478 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2215755.548 2470926.706 2242286.078 2758481.192 0 2693723.617 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254543.7864 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1043873.022 1313043.327 2440769.445 2297940.958 0 1010228.231 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 921030.6565 2797939.757 2362746.473 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 506771.8243 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2199452.089 0 - - - - - 295.9205 69.6 4 295.9423_65.4 25068418.31 17016519.94 14528187.09 12498317.43 18607847.2 18417258.08 16439115.23 15664248.19 16237551.13 17958982.61 16672319.5 18164735.57 15216203.61 16390557.14 14904587.77 17387903.66 16171605.52 16027220.03 16887728.51 17883212.32 16355557.76 18719149.25 15710774.02 17618921.49 18095558.15 18350937.34 17089044.89 16483469.69 17372547.79 17508731.89 16673756.62 17591707.13 16346662.13 17525843.37 17456465.92 16304423.64 16651077.63 17568768.41 16730874.91 16829549.76 18526713.12 17750157.55 18143376.14 18899299.45 18061398.87 17248642.84 12699449.47 12393482.69 12052882.11 13983052.53 13667065.15 13106795.1 16260538.22 16574856.55 19270758.85 17093865.81 17468245.32 17791049.48 18455735.95 17597246.18 19027680.84 18744143.7 20807433.05 18807345.37 22896699.69 19298023.77 17109939.05 18625248.86 16736722.86 17212598.13 17717869.55 16794455.83 15145510.99 15006295.77 16381254.28 17642120.93 16569711.64 15099155.08 16837387.23 17414096.26 17433530.76 17135469.8 17860791.11 17177539.74 17077767.2 15347483.53 16899462.21 16177672.82 17382258.22 17570639.79 15736940.18 16014066.38 16110919.5 16554861.84 12306941.09 12732453.48 12529023.27 13171611.23 12231548.88 12615884.73 15330196.48 15759785.85 18745058.13 18374696.27 17335701.31 17884021.7 17634421.6 17698724.31 17611189.15 14929958.82 17225659.13 17487885.7 19837406.16 17678007.31 17506330.43 17070547.97 17091036.15 18300148.04 17835090.15 17826020.74 14398371.47 15545374.19 17817702.61 17886502.71 17556966.29 17187181.42 18147677 17968580.07 17731044.62 18357349.75 19147640.23 17661665.49 16180975.9 16818186.78 17483390.36 18173287.94 15693741.11 16850349.21 18577710.08 17663146.71 16312451.08 16446754.2 11430807.01 10772498.57 12147173.82 12693992.49 13540630.42 13554324.51 15013338.42 15313783.98 18280366.76 17195115.21 15440613.74 15781585.98 16877662.04 17428736.13 17606249.52 18728482.44 16577090.11 16845027.11 17341315.67 18269444.03 17444707.54 18214952.18 18426503.38 17872665.79 16906122.09 15147069.56 14866076.56 17742285.49 17457081.59 19826545.76 17108064.38 17734186.18 18893937.72 18454719.85 18281827.9 17082990.53 13374301.01 16952612.19 17994212.12 16860795.21 19172672.05 17761226.34 17259879.59 17397924.76 16763552.39 13900104.81 13525263.37 13405394.27 16361998.51 - - - - - 295.9423 65.4 4 296.0094_64.6 44445749.52 62804702.76 48309736.83 48841694.13 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 48701490.14 50353224.01 65370594.96 71582121.15 45665193.94 46569866.64 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41993033.82 44840937.21 65547847.24 65262941.41 52934537.01 50854935.47 0 1349511.261 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4597460.549 0 0 0 0 0 0 0 0 0 0 8270585.253 0 50819691.27 47813183.1 67776108.47 56923685.89 52618846.81 51561149.34 0 0 0 0 0 0 0 0 0 0 0 1356078.517 0 0 0 0 0 0 0 0 2506378.465 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53596551.46 50139846.34 61277003.27 63703815.06 - - - - - 296.0094 64.6 4 296.0202_86.8 0 0 0 0 0 153639.6944 0 214936.8522 348711.3145 292176.9951 193793.8287 0 0 0 171250.5101 0 333604.4176 0 0 291003.0266 379109.5819 0 226826.5633 285680.8106 256411.2785 282751.4428 0 1276564.818 0 293775.4467 224679.3583 0 0 735330.8783 0 783166.9167 0 0 89254.77239 149720.671 0 0 379179.1218 159503.903 159338.4238 0 0 0 0 0 0 0 0 228351.346 0 1001633.359 706062.8531 352391.521 1176982.595 2944252.897 774207.3201 0 858948.6803 5076606.245 669483.0846 0 0 956549.0325 2051247.341 1315627.856 1473913.973 1983071.373 1188686.825 738712.11 2709531.066 1509176.971 1159092.332 2326938.477 1858027.644 1466024.149 1198277.741 776675.253 3339991.593 0 0 3592533.483 0 146683.6513 2502818.742 0 1400254.01 1857066.392 737270.2325 554151.7783 0 0 0 0 0 21812509.4 365575.4496 355165.9552 615374.2513 408585.9647 0 388420.6862 342829.3178 414428.8577 329272.6118 1159297.89 0 362085.8183 114999.5331 291599.1423 513307.6195 374874.4624 187357.4468 333790.455 203134.7984 546229.4602 336036.1943 334853.6077 291182.0764 436868.3048 0 0 0 394813.8965 671185.0046 0 408128.8758 436448.3801 563224.9745 323464.1831 751306.919 347366.8549 479762.2448 356393.6472 403228.2722 185573.561 159321.2805 301024.8949 0 13678802.33 0 0 0 0 68223.87469 0 0 215085.9183 0 173481.2016 112552.0772 121062.8306 187400.0251 0 208117.8066 491734.1858 111339.0429 338116.8085 559324.8076 0 1255577.938 215990.8469 0 93559.6382 99023.26422 338623.3995 187362.7392 247849.1558 210766.3478 181154.3896 194347.1324 586812.4642 77999.11695 243020.1357 145149.1439 159394.0946 245236.4091 308374.8469 211998.6465 4742956.236 252244.4167 81957.26295 112093.4607 0 0 0 0 C19115 Chlorfenprop-methyl M+ACN+Na Unique NA 296.0202 86.8 4 296.0206_144.2 0 0 0 0 0 0 0 0 0 1058449.787 787547.0762 0 0 0 0 0 0 0 0 676509.2885 282950.0603 0 174765.2228 0 0 0 0 1091943.096 0 0 0 0 0 0 0 1210205.753 796033.5011 0 692510.1054 814030.1164 0 0 1475491.579 2016879.931 0 0 0 0 0 0 0 0 0 497162.4866 811298.3149 839955.3423 0 0 152573.3682 846299.3353 878584.2825 0 0 877457.4152 360414.6843 721843.7661 0 1794562.371 0 1215633.3 394452.9787 1188224.145 493153.414 568120.1746 1161522.655 1747310.043 194144.0205 610459.3266 0 0 1391799.116 1583286.698 0 552390.2663 0 693335.1737 533130.2149 274243.8453 1557471.173 1578694.946 636848.904 1021951.711 0 0 0 0 0 0 0 0 242426.9129 303123.8077 1130438.98 728074.9474 0 1032499.001 854763.7448 612609.1205 1055157.116 1018364.03 0 1786101.105 1368795.876 1172734.321 1083641.948 715923.4393 1214691.27 0 1131968.875 1485074.895 302873.7515 261936.3925 0 883673.4347 338177.8812 211129.7978 0 760297.5422 520196.7082 0 745083.5252 1154902.188 0 1396566.553 0 1007261.671 0 1353509.662 2007763.692 1060455.691 729518.2065 724529.4835 0 335158.3507 0 0 0 0 188940.817 898137.4994 1105971.644 738740.1019 1013581.844 960058.8491 584859.3279 184340.9065 1029356.29 0 163116.0486 0 391314.9919 0 592894.9038 1055485.937 1521841.893 749272.6059 764446.2987 208339.4517 278666.4978 420229.823 1369596.325 1355499.888 817553.6005 1580668.054 1379472.392 1323971.219 997546.8451 1110938.628 369527.3348 1262145.863 1325983.888 1757422.745 984489.0168 1181567.089 1612408.378 1274615.266 902899.8917 0 0 0 0 C19115 Chlorfenprop-methyl M+ACN+Na Unique NA 296.0206 144.2 4 296.066_112.4 0 16538004.03 8334205.142 9770746.087 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6140807.302 7215783.376 12411326.94 23064159.6 12319586.59 12348383.29 0 0 0 0 0 0 0 0 0 0 0 3228645.819 3018373.778 2933261.676 0 0 0 0 2988702.777 2889280.555 0 0 3153751.39 2928663.47 3252519.528 2916994.931 0 0 3029647.013 3262027.959 0 3646258.118 3168154.128 3943938.482 3210056.644 3022319.959 3288927.303 3752710.058 3534828.996 3371291.347 0 0 8976271.09 10069376.43 12787033.42 25265162.68 15021711.62 15545077.25 0 0 4205045.604 2764917.944 3678287.698 2844230.232 3379675.096 4283399.88 3320722.746 4091999.082 0 2772129.193 6024837.071 4135213.712 2567515.129 0 3695731.911 0 3949978.414 2938769.355 0 0 0 2979155.18 3047526.076 0 0 4754317.34 5629901.744 3258351.415 6260515.686 4681244.12 0 4531717.389 5514670.54 3788267.818 0 4008125.065 4584291.439 4731293.987 2844381.182 2752195.674 5892898.418 5564083.367 9790172.449 12210482.24 9020728.882 8092034.834 0 0 0 2725793.997 2994567.489 3073826.217 3099913.79 0 6946782.454 5384052.654 5179160.355 4819249.6 6564023.038 8977408.564 4946825.979 0 0 8240902.6 1850818.311 0 0 7505082.269 2910502.843 5121733.735 1910019.573 5135055.993 4829078.807 9428122.417 4376500.552 4601649.842 10841282.06 4233006.46 0 4191664.096 4902723.78 0 5076914.542 3300743.661 2474209.992 6686500.428 7944948.199 15130967.9 0 C03373 Aminoimidazole ribotide;AIR;1-(5-Phosphoribosyl)-5-aminoimidazole;5-Phosphoribosyl-5-aminoimidazole;1-(5-Phospho-D-ribosyl)-5-aminoimidazole;5-Amino-1-(5-phospho-D-ribosyl)imidazole M+H Unique InChIKey=PDACUKOKVHBVHJ-XVFCMESISA-N 296.066 112.4 3 296.104_71 0 0 0 0 7359669.772 7843968.134 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206238.5393 6123861.545 6481415.603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5408307.667 6151841.07 0 0 6466272.949 0 0 0 3961263.142 3849172.797 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4531726.686 4404750.63 0 0 0 0 0 0 784756.4671 0 0 0 0 0 0 0 0 0 0 0 10114523.99 8556777.069 0 0 0 0 0 0 4661808.144 3048642.949 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2736548.949 2875031.779 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6635270.163 7201519.67 0 0 0 0 0 0 4323931.684 3302210.403 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2893899.233 2534769.961 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7832717.669 6239830.429 0 0 0 0 C17237;C18259;C18760 S-(Phenylacetothiohydroximoyl)-L-cysteine;1-Methoxypyrene;Prosulfocarb M+ACN+H;M+ACN+Na;M+2Na-H Multiple NA;NA;NA 296.104 71 4;4;4 296.1442_14.1 9643541.253 10827299.69 8687449.71 5486589.921 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3036877.353 0 0 0 0 0 0 0 0 0 0 2584552.39 4135200.768 12847886.52 19141523.34 5376293.452 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3703710.93 0 19623470.02 0 0 0 0 0 0 0 0 0 10829662.68 0 0 0 0 0 0 0 0 5709957.513 0 17505134.86 14110265.1 0 0 0 0 0 0 0 0 0 0 154434.5249 3232867.253 0 0 0 0 0 0 0 0 2427940.295 0 0 0 0 0 0 0 0 2942976.048 0 0 24280.59367 0 0 0 0 0 0 0 0 0 0 0 0 0 14603761.96 0 392549.0076 0 0 370941.9845 393399.7462 385732.8977 399462.2814 388017.7615 349965.9199 430249.2618 413350.238 422095.3823 412715.2394 391248.2048 394563.4896 391309.2099 393733.8603 405699.1457 394830.0334 376789.3857 396788.5604 370197.6008 417546.2589 396034.6825 2630864.075 395378.3725 0 393028.2614 384440.882 373359.9688 394432.7932 354773.608 405368.6677 395154.3504 7345250.953 0 381738.6784 672575.5308 395371.3024 0 373045.449 0 0 3832361.096 36541005.62 C07319 Sumatriptan M+H Unique InChIKey=KQKPFRSPSRPDEB-UHFFFAOYSA-N 296.1442 14.1 3 296.1705_14.7 35135.21788 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17738.2819 0 0 5410680.646 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257105.2713 0 0 0 0 0 298881.2085 0 0 0 0 0 327115.0317 0 0 249844.7944 841928.2228 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4471315.022 142398.244 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 153404.8982 0 0 0 0 0 0 128970.4769 0 0 0 0 0 0 0 0 246994.5111 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2568283.142 0 0 0 0 0 0 0 C03001;C07424;C10747;C16575;C18435 N-Benzoyl-D-arginine;Pentoxifylline;Albine;(S)-26-Pipecoloxylidide;Siduron M+NH4;M+NH4;M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple NA;InChIKey=BYPFEZZEUUWMEJ-UHFFFAOYSA-N;NA;NA;NA 296.1705 14.7 4;4;4;4;4 296.1843_29.5 0 3942487.258 4814208.758 4221677.573 0 0 648782.4807 536346.7488 0 1663260.849 0 0 2845605.387 0 2729575.076 0 0 1189991.859 0 1521723.373 0 0 0 0 0 0 0 1353510.121 2609975.658 0 5668225.728 2629196.377 1992476.175 5236784.865 0 5318430.11 5381539.599 761135.8791 982343.413 0 0 841409.5531 2877589.138 2630634.997 0 0 0 1803736.862 0 0 0 0 0 66734.21023 0 0 0 0 0 7059502.303 0 1200193.22 0 0 1503609.419 0 3197601.92 784452.4279 0 1576500.353 1252634.962 908189.2435 0 0 1672817.938 3030502.872 1201299.278 4170834.155 717825.5123 2701294.527 5975614.71 8431106.629 355295.3175 1608881.624 2099132.238 0 2202872.197 3559120.895 917125.13 3557553.915 1784199.22 0 0 0 4071962.567 4034369.087 0 0 0 2760652.854 0 0 4640298.647 2130049.618 3717982.073 0 3858219.801 0 1114715.911 0 0 3497259.69 1317270.803 2344911.974 0 2362915.66 2784196.44 0 0 0 0 0 5824819.705 2163354.631 0 1492200.169 0 3130303.048 2154143.627 0 0 2847604.983 1743255.5 0 5454396.717 2047293.255 0 2065109.356 0 850464.2921 0 0 0 0 0 1772651.229 2580889.033 3452602.314 0 0 2532635.724 2083974.412 2238401.976 2275341.18 0 2375428.308 0 7767950.045 0 1885887.043 0 1259066.903 0 0 0 0 0 0 0 4357720.494 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1286040.542 0 711678.4071 3310203.923 2971635.512 0 0 C06528;C09149;C11379;C11635;C16735 Cinchonine;(9S)-Cinchonan-9-ol;Eburnamonine;Vinburnine;Cinchonidine;(8alpha9R)-Cinchonan-9-ol;10-Deoxysarpagine;Sarpagan-17-ol;Corynantheal M_[+2];M_[+2];M_[+2];M_[+2];M_[+2] Multiple NA;NA;InChIKey=KMPWYEUPVWOPIM-UHFFFAOYNA-N;NA;NA 296.1843 29.5 2;2;2;2;2 296.2069_21.7 0 0 0 5686017.165 0 0 1036769.071 1997942.854 0 0 2323346.241 3437379.701 2180285.157 1565102.52 2393288.791 1130908.228 1047981.796 0 692006.5671 0 1572492.99 1581688.272 0 2716839.287 0 0 2044126.312 2588995.263 277505.3058 0 4158822.443 1568227.325 0 3979438.996 340062.1932 0 4426158.407 0 432633.9855 3626465.428 2209760.495 3291070.979 249515.7545 2519032.397 0 0 2376643.173 2402674.836 0 0 0 0 247064.7927 241960.582 405338.4017 255476.7347 0 2974899.203 259537.4865 4537474.148 2330089.609 1749394.28 3286179.62 1803451.247 1169495.918 3249509.695 3016842.529 716043.8487 1788626.385 2078924.717 3458327.914 3079361.814 239270.5532 0 3036515.905 2939673.132 2760828.428 2059191.238 3747376.944 874417.8605 2980718.913 4522664.572 2159796.161 478225.9182 1901766.362 330655.4483 2257772.895 2859169.599 1886914.402 0 1765193.292 2565322.083 286645.007 284496.076 0 0 0 0 2593001.963 0 0 0 1979841.233 2246877.401 2642617.015 3298150.538 2881739.141 1642971.36 4336628.177 3957940.461 334771.2928 2192572.011 1958035.204 3342771.922 3097244.495 1782547.079 2543046.086 3251036.052 0 3242144.045 0 0 2992483.363 3052569.091 1888273.111 0 1958492.598 1559446.914 3124909.227 1391885.362 2483907.489 2144674.765 0 1486025.664 2010622.432 2665754.358 0 3135201.494 2834407.863 3103118.124 28033.30982 36405.01691 0 2089950.541 82795.38385 975436.4655 2683453.497 3765214.849 76214.85311 65663.30298 2512108.855 2920712.319 1660796.491 1964121.348 1690153.17 802170.4534 0 153468.6324 4165664.478 2419881.497 2272678.981 2404636.178 0 109050.9382 3844639.041 2659753.51 4010352.246 45310.52808 90747.89106 522470.1353 994168.0645 1981858.694 3903815.638 4737139.375 3599212.958 3538898.884 2846074.927 2567945.913 1444819.16 1988618.656 1531285.924 0 2610117.586 1908882.121 1607801.527 88084.8275 0 0 0 0 144996.0621 C07035;C10748 Guanadrel;Aloperine M+2ACN+H;M+ACN+Na Multiple InChIKey=HPBNRIOWIXYZFK-UHFFFAOYSA-N;NA 296.2069 21.7 4;4 296.2149_17.2 0 0 0 0 322313.4861 336353.9715 0 0 0 288365.9235 1405968.147 0 210132.0598 228760.9252 0 196411.216 389328.7111 0 226081.8896 0 2233393.253 640748.7601 335555.5763 2141157.176 244222.079 490082.7748 0 0 2558631.009 0 0 0 222527.5606 0 0 642366.8126 0 158519.6948 1212930.698 219834.5274 1862445.337 1340716.975 523825.866 511456.943 622139.7394 279825.966 0 0 0 0 0 0 164831.2687 126790.356 0 92952.17552 0 0 189136.5071 0 0 1370930.592 2667387.141 1112611.829 0 0 0 155675.162 227137.1835 1053281.227 0 3314558.784 196884.348 0 1403227.251 3497102.901 1931928.487 0 3701208.626 306539.5739 0 0 225134.461 195937.7166 195576.4564 0 0 1518264.388 282252.2904 0 0 1116706.399 139298.611 236040.6244 0 0 4032356.142 0 0 0 105646.8064 54832.48209 2279965.358 145208.1783 851147.7804 1325769.695 2352292.674 415583.3836 0 0 111825.1037 0 1265241.027 0 0 0 0 3408271.149 1056689.046 1411970.26 52951.97854 0 0 1462638.853 1291072.973 127248.733 1097664.296 0 2996474.917 77592.14341 1242543.253 0 1648290.055 1735007.042 1056879.324 137756.325 0 0 1203468.871 1183643.718 116900.5542 114571.2435 0 0 0 0 0 0 0 0 782792.2341 1224830.963 575587.8733 51588.87632 958587.8081 343569.7345 0 38215.79402 1125898.11 855332.3729 1697294.067 849499.9414 588228.6951 0 3577321.743 1408719.59 2828338.185 0 0 390005.3112 2417105.264 884632.1211 1706064.868 5531169.847 2361251.162 1446471.233 1814868.518 1413757.087 1586062.181 1291734.853 359795.9218 0 1318894.372 1652811.865 586699.1685 31497.33308 0 0 0 0 0 C14135 44-Methylenebis(NN-dimethylaniline);Michlers base M+ACN+H Unique NA 296.2149 17.2 4 296.2156_95.2 0 0 0 0 1476246.891 1709263.08 0 0 0 490766.2876 281874.544 0 291979.4437 380523.2974 0 521464.0509 322910.7993 0 0 0 233740.5611 977308.5529 588192.9446 309135.8333 1461488.571 1449854.048 0 0 400245.0823 0 0 0 135014.2106 0 0 0 0 173912.4266 0 270916.3054 0 289344.0049 337662.0233 202903.3978 1511178.845 1518163.953 0 0 0 0 0 0 435109.969 341942.6145 0 254724.5804 0 0 202297.0616 0 0 0 0 0 0 0 0 272170.2632 0 0 0 598255.0222 313076.4526 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363246.8345 0 0 963709.7934 1281956.009 0 0 0 0 0 0 201025.7342 165073.6184 0 0 0 333481.0136 0 223011.9904 0 0 389770.8985 0 1181712.488 0 0 0 0 333375.7793 208182.2179 1862688.636 282619.2353 0 0 484299.9547 245802.6555 499160.0303 580866.2038 0 1105491.997 429595.7469 1185588.527 820708.6839 409935.6646 269922.799 1107620.375 0 0 264065.7662 388846.3793 400492.6764 1253962.175 1097853.419 0 0 0 0 0 0 82200.14452 0 149333.5102 0 0 0 741995.6803 392009.0641 0 444025.1259 847562.4112 0 722308.8817 1118246.017 722597.1349 0 0 489478.8432 193074.1665 0 0 1130994.049 595158.195 630970.7133 868306.0597 422310.9153 1720751.116 1188520.543 1088956.579 93482.92877 564523.4184 595403.1866 1761616.764 358373.7272 375831.8538 468873.2082 615626.5217 616273.5631 545668.463 0 0 0 0 - - - - - 296.2156 95.2 4 296.2301_20.1 2672250.843 19250348.07 22064842.81 22809407.4 432469.0719 403128.2735 150944.036 1060956.944 0 0 0 158807.7274 101336.4308 0 0 0 347900.5348 0 89499.68548 0 0 0 0 0 545575.4717 487866.2221 910762.603 0 0 6145732.798 0 0 0 0 0 1519237.716 0 0 129889.5558 0 0 0 0 0 0 660799.8624 22027535.37 18680959.15 18048218.65 15850054.95 22707062.7 21529638.07 578802.3616 400443.8227 0 294771.2502 0 389151.5079 374812.8272 0 0 0 0 0 0 0 0 321751.19 0 0 0 0 589485.0169 426153.1553 0 0 0 0 0 0 0 0 0 0 0 318276.0776 0 0 0 0 0 0 789960.6217 1003736.852 21440495.69 21011779.76 13070487.78 14173152.96 23147151.8 19413462.6 544210.0033 189959.8529 0 0 0 711789.751 0 0 0 0 0 0 0 0 0 0 0 322395.309 0 0 553576.7167 0 0 0 226351.5464 0 300473.2837 0 0 0 0 340258.8371 0 329214.1172 0 0 0 0 0 0 642000.9008 589337.3716 19578836.8 21885470.1 16455236.39 16231029.16 22872502.4 20251715.58 0 0 0 0 0 0 0 0 3903185.875 6777309.799 0 0 0 0 631216.6155 512945.5428 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50967.31379 20650353.46 20757399.18 13747456.48 4292348.248 C04594;C04780;C13798;C14765;C14766;C16316;C16326;C16342;C16346;C19613;C19827 (9Z)-(13S)-1213-Epoxyoctadeca-911-dienoic acid;(9Z)-(13S)-1213-Epoxyoctadeca-911-dienoate;13(S)-EOD;8-(1R2R)-3-Oxo-2-(Z)-pent-2-enylcyclopentyloctanoate;OPC-8:0;8-(5-Hexyl-furan-2-yl)-octanoic acid;8-(5-Hexyl-furan-2-yl)-octanoate;13-OxoODE;13-KODE;(9Z11E)-13-Oxooctadeca-911-dienoic acid;9-OxoODE;9-KODE;(10E12Z)-9-Oxooctadeca-1012-dienoic acid;13(S)-HOT;(9Z11E15Z)-(13S)-Hydroxyoctadeca-91115-trienoate;(9Z11E15Z)-(13S)-13-Hydroxyoctadeca-91115-trienoic acid;(9Z11E13S15Z)-13-Hydroxyoctadeca-91115-trienoic acid;13(S)-HOTrE;9(S)-HOT;(9S)-(10E12Z15Z)-9-Hydroxyoctadecatri-101215-enoic acid;9(S)-HOTrE;2(R)-HOT;(2R)-(9Z12Z15Z)-2-Hydroxyoctadecatri-91215-enoic acid;2(R)-HOTrE;17-Hydroxylinolenic acid;(9Z12Z15Z)-17-Hydroxyoctadecatri-91215-enoic acid;Juvenile hormone I;Methyl (2E6E10R11S)-1011-epoxy-7-ethyl-311-dimethyl-26-tridecadienoate;Colneleate;(8E)-9-(1E3Z)-Nona-13-dien-1-yloxynon-8-enoate M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2] Multiple NA;InChIKey=GJWGZSBNFSBUPX-UHFFFAOYSA-N;InChIKey=PBGWNXWNCSSXCO-UHFFFAOYSA-N;InChIKey=JHXAZBBVQSRKJR-BSZOFBHHSA-N;InChIKey=LUZSWWYKKLTDHU-ZJHFMPGASA-N;NA;NA;NA;InChIKey=PSQSSLVXOIJSMX-XAFOFORCSA-N;NA;InChIKey=HHZKKFXQEIBVEV-CXXUKANQSA-N 296.2301 20.1 2;2;2;2;2;2;2;2;2;2;2 296.2583_15.1 0 182437022.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1998838.116 5093747.655 0 3408822.248 0 0 0 0 0 0 0 0 0 0 172446260.7 193483849.6 0 0 4828939.308 4877293.372 8187960.51 4719784.014 0 0 4740812.222 0 0 0 0 0 0 0 0 5045305.684 0 0 0 0 4751402.707 4735823.762 0 0 0 0 0 0 0 0 0 4737345.045 0 4714705.076 0 0 0 4740754.359 0 4711266.724 0 4825926.621 0 0 197500593.1 154166909.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161857634 166443044.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88199859.81 0 0 0 0 0 0 0 170406405.5 0 C06426 (6Z9Z12Z)-Octadecatrienoic acid;6912-Octadecatrienoic acid;gamma-Linolenic acid;Gamolenic acid M+NH4 Unique InChIKey=VZCCETWTMQHEPK-QNEBEIHSSA-N 296.2583 15.1 1 296.7009_122.1 0 911815.2205 1057014.875 787345.2914 2166103.643 2802066.994 1460228.238 1603689.524 1037032.072 3252007.611 2893256.844 2563095.935 1051162.93 1958934.043 1290762.631 3057318.333 1343538.104 1739996.144 1505348.052 645571.7826 2301328.174 3111064.406 1170550.791 1665912.192 2919367.501 2706760.756 1695466.092 2011334.766 201527.8452 1784242.089 2307900.34 1513123.162 2750182.487 1507206.34 2062222.674 2449744.348 2257684.405 1687271.028 723620.1128 1341502.747 1414275.544 2172142.025 2543134.212 2075895.167 3047168.951 2029393.466 1049555.256 1111146.237 1122471.395 855616.5093 779356.3811 630966.1439 1215127.324 1507256.322 2719226.056 1823153.122 1760874.259 1950530.074 2251858.937 2218023.682 1590658.579 1517865.299 2665434.727 2036841.605 2893676.348 1707429.314 1935024.318 2327984.124 1808179.608 0 1684344.749 2129279.188 1446690.818 1268367.098 1960615.588 2611411.388 2015710.685 1553751.268 2120829.027 2730742.504 1679160.279 0 3266726.983 3560080.741 2154277.517 2912627.382 2679962.783 2103039.796 1896989.817 3574564.652 1817088.269 2251402.443 2127022.802 2712008.681 720548.3804 737153.736 593345.999 532648.1928 632942.9908 533367.0378 1103437.758 1086935.043 3024263.876 1534210.055 2935699.415 1984712.33 1955775.327 1282532.008 2250536.413 1966337.936 2753180.551 1977282.03 3614588.488 2669771.07 1577557.098 1948317.287 1737465.019 2091685.256 2220944.797 2176799.782 1008040.825 1001474.22 2779857.316 1865115.212 2449780.292 2143045.904 1524221.815 2798230.406 3242277.784 3104426.359 3155102.605 1390627.606 2794984.153 1896753.515 2830221.522 1824711.691 1766430.321 1960248.513 2367949.627 2271199.53 2344414.109 1934804.267 502973.727 477458.3595 435138.6632 533638.4236 625638.9463 630046.285 840696.8801 956070.1575 3020455.335 1118672.445 1333976.287 1111412.018 2364601.756 3006533.213 1989492.485 2272856.645 2238539.593 2771016.595 1925711.601 3308024.088 2314164.852 2605505.781 1605107.013 2733047.748 1864031.431 970956.1123 834931.7009 2927163.893 2695049.994 2080191.991 1417567.623 2691546.695 2715702.316 4020922.014 2286193.101 2328781.14 1277647.687 2051131.077 2298352.287 2017740.635 1779822.75 1553235.25 2199506.728 2084830.784 1830437.056 758459.4244 632263.814 564663.633 327275.1831 - - - - - 296.7009 122.1 4 296.8004_57.7 548940.5765 3700714.155 4242463.91 3419799.595 0 1270278.738 942992.5361 797988.9404 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1158576.845 0 0 0 0 0 0 0 0 0 0 0 0 0 0 555673.5089 0 0 0 0 0 0 0 0 4734584.414 5240193.176 6779625.543 3943409.194 4074817.413 4804347.893 0 0 0 0 0 0 0 0 0 0 0 900058.2438 0 0 0 0 0 0 0 0 0 1093999.646 0 0 5074776.652 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2883958.075 3025675.784 5541199.595 4256151.65 4118293.046 3878399.169 1443288.767 0 0 0 0 0 0 0 0 0 0 0 0 0 1539743.64 0 0 0 0 0 687960.3617 981963.7376 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1173968.824 1973717.727 4022993.038 3594365.388 4582263.878 5570894.53 4271184.53 5730605.763 0 1017494.938 623796.1562 0 2485862.231 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1558935.399 0 0 0 0 0 0 0 0 5791977.519 4539762.16 5615901.098 0 - - - - - 296.8004 57.7 4 296.8483_191.2 0 0 0 0 1226862.73 1250498.94 0 248626.5209 465919.1657 782136.9387 1038822.44 559332.1705 421899.2951 586456.8664 436082.4838 440781.7801 440762.1909 228495.4114 547072.9371 408341.5965 735027.9283 946991.5713 863158.0492 629195.6292 911500.9303 968760.8572 0 506635.1594 620644.9507 229272.0358 467189.1151 457013.2783 392617.1854 383468.5408 472444.3475 0 356486.3004 321136.9991 0 508739.6328 363348.7137 0 492275.7921 0 0 570104.1136 0 0 0 0 858625.8468 1030801.948 0 732579.5245 0 0 0 0 0 0 0 0 0 0 400962.9109 0 0 0 0 0 0 0 0 319072.3022 293461.0251 563823.255 0 0 0 157267.0952 0 0 422798.2662 0 0 0 0 118323.3407 316747.4979 437936.9788 195651.9043 0 777017.8728 644199.9925 982638.756 796882.5685 0 0 0 0 481315.6848 522131.3464 0 0 0 0 0 0 0 431434.9592 0 0 0 0 0 433779.394 0 0 0 0 348982.2864 392289.2772 636433.2459 0 618095.787 0 0 0 0 671336.6173 0 0 0 0 0 227895.1241 253206.2904 0 330460.9995 0 0 0 392065.578 0 0 338384.5527 0 0 0 266695.2758 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250348.0382 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 296.8483 191.2 4 296.8644_52.7 1957745.652 1619818.551 2375581.77 1288218.175 1835889.021 1723753.639 1450581.508 2194140.286 2655446.821 2230934.926 2196545.28 1575777.413 1751477.399 2361957.383 1367377.658 1984125.685 2031403.241 998000.0985 2232084.808 1319554.568 0 1562177.817 0 1508634.724 253530.1188 0 0 0 2500685.631 0 0 2139876.802 1151443.935 1268599.105 460834.4527 0 0 1133815.137 727233.357 1756545.583 1249435.241 1719101.497 2195175.971 1295794.473 0 0 479550.364 0 0 361029.004 0 0 485466.9412 613420.8734 1833579.072 610558.5797 1610217.481 1470167.443 0 1855503.076 0 2069036.77 3022719.749 621569.9478 2051119.413 1079434.637 2053273.844 0 1105340.276 833334.5481 545105.5201 0 507781.5485 420333.774 971132.7396 2263248.1 861784.2807 503294.7809 885641.5553 964657.0351 0 520911.6157 666928.4643 637252.7597 664819.9204 1544488.912 623127.0957 1569680.858 564107.2387 1706411.613 1098932.085 768939.3335 984463.6563 1736238.519 645476.3063 441757.7227 4242147.706 363621.3229 2897345.448 2179368.28 492244.5482 460118.5138 2157175.257 1393549.036 1317298.308 1051404.031 411927.2641 1499672.328 2537951.547 1691059.429 1327242.908 572935.0796 0 0 929060.2703 787081.4685 459485.9117 0 0 0 760799.9099 819792.9497 1155357.374 717313.4133 1607968.367 2017465.91 893665.5254 1245564.111 2461116.372 937924.6916 1057872.717 424488.3913 0 1091324.698 2513193.149 840408.6637 552191.8861 829627.4541 1708613.837 1693583.443 1042568.782 949125.9042 615536.8125 322775.9299 2474422.195 0 354224.0577 4847636.764 671829.5685 932940.9535 1295670.563 1548662.336 1323429.613 1375862.023 1210849.789 1373394.444 623397.6012 910685.876 1310459.201 880272.6515 2097235.4 0 0 0 0 1419770.558 1508118.949 1556689.605 1266793.153 545885.1383 858034.0638 1348039.618 1438937.69 631505.9313 995631.4522 476630.6293 790072.708 980845.592 1306423.001 796779.7462 487688.7371 1781239.647 996190.1985 1432970.44 1892390.406 584482.8934 929987.3572 2008115.282 776315.9894 841333.6429 475289.0481 - - - - - 296.8644 52.7 4 296.882_126.9 0 0 0 0 0 0 464524.9324 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396832.3085 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238457.0073 0 0 0 563166.4318 0 571171.1734 808506.6841 601840.446 578934.0368 0 0 518885.3955 0 0 0 947868.2745 987552.2661 0 0 0 0 824831.4243 645015.1952 758057.414 889590.5757 0 631668.2406 897061.6226 687926.6641 235753.7126 0 790917.179 820539.7848 0 1252430.977 0 902874.5129 1025024.023 667199.5368 563721.6985 778771.2923 537108.1322 674156.7624 562672.4839 0 0 230523.9458 0 128277.6881 0 486265.3044 541536.3774 0 925867.7018 752449.2096 1159379.291 894574.5668 776119.1063 1648177.97 0 0 848234.8773 0 0 819601.8739 844778.5192 1045542.307 0 1032416.354 0 604805.9748 591231.7223 230298.6778 818056.8879 0 0 721866.5967 0 0 0 0 0 0 1095480.261 0 397742.9166 1173050.62 0 739037.4658 1284156.272 0 508969.7085 228787.6439 335309.596 0 0 116206.4315 0 649823.5125 698392.0236 987915.441 1143951.299 973710.2254 1046339.706 0 0 206499.3964 0 0 298851.905 0 0 0 0 0 425146.479 902363.7503 650949.5097 679399.9906 581368.4084 848902.0953 0 877274.9578 0 0 0 0 600345.9101 0 1074468.904 0 0 855167.9139 0 1384778.614 783739.213 559801.5028 0 422664.4649 361592.4932 0 - - - - - 296.882 126.9 4 296.9176_49.3 0 0 0 0 1699021.154 1565817.624 1424905.533 3084468.669 5312993.307 4220058.555 3703506.528 1659619.74 2919780.584 1495395.365 2538751.877 4628500.714 3109794.961 2512989.617 3905403.012 2047667.797 3696883.47 4303497.244 2349733.578 4050110.645 4899245.447 4960797.08 6951457.01 4959551.634 2299161.585 7831345.466 2927112.536 6113009.859 4059398.487 4945021.326 4776074.919 4008636.484 1304056.965 3388585.344 4116395.159 6360273.997 5511672.647 5304269.914 3469566.928 5907777.203 7017108.572 4263555.868 0 0 0 0 0 0 3189991.379 3620003.547 3390767.871 2542310.363 4127535.897 3463317.53 4502492.152 7849254.783 3402753.509 4330030.457 4261498.015 4247821.463 3797607.085 1817178.489 1752431.891 3320747.407 7806542.825 7301847.872 500662.4864 10406096.55 0 0 2596570.604 5606577.186 4387074.226 1216830.687 1580237.334 2117149.498 3177875.705 3267491.249 2815836.536 4029493.823 1952063.003 8528748.551 2150674.137 1037239.294 1041397.365 5017890.704 2767334.982 4652480.306 5360063.24 4511337.27 0 0 0 0 0 0 3404914.707 2620378.123 4059164.611 5713238.064 3456436.407 2899113.67 5537358.637 7273228.213 3052967.033 6124161.596 5426499.239 3104445.959 8780042.751 8924657.028 2295695.309 2459543.038 2981032.718 5914435.577 2235719.475 3014407.259 0 0 2290304.686 2273629.939 5402974.174 3875517.739 1674286.625 2227381.331 5126986.153 3794787.873 5394728.899 3177081.606 6592151.588 589266.6497 6127300.634 2599044.142 2904909.678 6001870.486 4246582.106 2104165.388 5530104.09 3997222.736 0 0 0 0 0 0 2811444.603 2282260.675 3806932.789 951009.4206 3047108.788 3372032.425 5227407.289 8567864.893 4227930.056 1797028.41 5318703.061 4615173.767 7676185.371 7669861.305 2196150.078 1947782.919 3986114.182 3959612.87 3894003.376 458611.6995 0 4404854.034 5892611.223 0 535095.0998 5653420.949 6752758.265 2827090.91 5874886.533 1689832.356 2214091.206 3317471.346 4543944.361 4514777.25 4347008.859 7904154.189 6509332.157 3551496.146 3722670.294 0 0 0 0 C04264 S-(4-Bromophenyl)-mercaptopyruvate M+Na Unique NA 296.9176 49.3 4 296.9224_59.2 0 0 0 0 1478886.888 3832529.558 1313503.623 2670223.009 2733070.766 4725225.427 3483376.062 2279419.118 3100791.719 1368673.706 2710280.927 4145859.896 2944260.122 1805490.934 4091226.096 3544605.386 4030866.885 3404298.451 2489402.535 6060620.068 4046570.838 5480190.756 4241940.838 5516257.098 3698860.076 4735834.49 6009270.654 4866982.283 4647479.539 5591367.89 4749736.723 3547096.327 1756328.581 4999689.41 2485077.928 6839566.401 6066248.446 6680424.066 4134409.471 6130349.66 4560493.448 5310216.141 0 0 0 0 0 0 3352311.931 2877273.931 3619955.523 2003910.966 2525226.378 3709578.712 3129130.839 5400977.51 0 3044679.101 5422151.281 4449427.41 4491420.442 3106369.257 1747538.754 2319503.55 6572483.713 8757164.877 2010535.494 12348307.97 1692865.22 1678804.582 4239650.49 4301972.586 4913143.705 2928654.949 3221480.856 3820369.939 3987218.977 5258112.523 3580596.631 5331526.036 2883249.638 6768601.964 3843402.26 3100250.217 2540081.081 5744122.816 3173610.219 4876948.647 5452143.529 5147141.653 0 685118.116 437831.2979 0 0 0 4067606.822 3593303.41 5620795.299 4388720.868 4397046.025 3030219.428 5636369.681 4887825.829 4235187.381 7242274.717 6167673.641 2632235.665 8494445.125 5133806.395 4237509.07 2563870.239 4718953.332 4935877.41 2893906.437 5746154.941 1368523.105 1250501.325 2277314.123 2983215.847 5146336.586 3923696.762 3696269.594 3176219.158 4992786.341 4623182 7038833.863 3530925.439 6742480.027 2537585.327 6505254.767 4182198.581 3498426.639 3567954.771 4755719.734 4276937.928 5854757.011 5651980.561 0 0 0 707459.1585 0 2019480.338 4333984.733 3375803.374 4332144.751 1681547.052 3273800.109 3922847.729 5657872.706 5736443.457 6093061.142 2234350.365 5135134.731 4825678.673 8964810.022 7838864.354 2715043.551 2527467.707 0 5265074.58 3375864.315 1931819.539 1517405.959 5799782.78 5197411.494 2697584.968 1125064.334 5340211.648 5522920.849 2940378.161 6662780.995 2899892.408 2114798.783 4589585.676 3707157.509 4664813.598 4896425.168 5639342.337 7621367.698 5216211.626 5286547.186 671406.7502 673597.2848 0 1166059.981 C19018 Trichloronat M+H-2H2O Unique NA 296.9224 59.2 4 296.9431_65.4 8034570.501 5898050.747 4831516.209 4180415.255 5924389.906 5676789.52 5338468.846 4717648.572 5425301.988 5697368.586 5334041.802 5336359.196 5177081.326 5290077.797 4728559.416 5337059.852 4902297.212 5300056.305 4863244.595 4975723.036 5350023.608 5942451.22 5025342.523 5153186.04 5507726.111 6661805.38 5301990.718 5067110.883 6193333.842 5665405.564 5765482.31 6022960.434 6157733.676 5687883.581 5071580.482 4956123.293 4802838.083 5032291.456 4408187.172 5305272.954 5445619.526 5727321.839 5349806.112 5953978.795 6159841.849 5570516.507 3954186.199 4444852.359 3716535.361 4313206.541 3642113.809 4390364.112 5534001.065 5376398.906 5954846.845 5474083.352 5484923.09 5472439.151 6200767.809 5121396.383 5656399.103 6066502.84 6279464.61 5981181.427 7416001.29 5313499.044 5702905.112 6501472.257 5335577.619 6027253.694 6018735.792 5574725.349 5175855.252 4649965.617 5219098.496 5012729.466 5531771.382 4873440.78 5218229.28 5441113.418 5862123.064 5465388.419 5462913.11 5847832.79 5023628.099 4721316.173 5123427.556 5045222.006 5794396.263 5242260.041 5554950.941 5444280.912 4867935.514 5287564.945 3759194.351 3800583.105 3674791.002 4073848.32 4030452.747 3781226.94 4818754.763 5237740.633 5932361.484 5494705.415 5326201.465 6085707.392 5631278.767 5909683.014 5286294.525 4989292.787 5582760.801 5416755.819 5755087.407 5258292.649 4600252.197 5576777.476 5895105.341 6036393.502 5257291.864 6057338.562 5138960.597 5113509.439 6059500.514 6041217.371 5111655.849 6014994.668 5450007.111 5721617.14 5334525.942 5597916.704 6110251 5725097.22 4598510.661 5057267.466 5558946.825 5499442.036 5300344.006 5819476.796 5730356.473 5683363.206 5120613.302 5502735.645 3770660.534 3661185.357 3769528.449 3976784.256 4467517.752 4322734.536 4547546.664 5051320.149 5673007.251 5478752.557 5077131.95 4823811.929 5218218.199 5098068.138 5733902.342 5198213.483 4896827.714 5233486.415 5592349.444 5591961.331 5844374.842 5512267.566 5211153.324 5414276.782 5301649.417 4430500.594 4717723.128 5496832.233 5732209.864 6771518.79 5374321.836 5444923.102 6011115.82 6687169.495 5629509.975 5446298.392 4362688.568 6072110.146 5918705.036 6085759.245 6327731.449 6025477.221 6264700.063 5499036.107 5396730.723 4175195.869 4019702.559 4206697.864 5066223.386 C15239;C15240;C15243;C15245;C15246;C15247 8-Hydroxy-34-dichlorodibenzofuran;67-Dichloro-2-dibenzofuranol;6-Hydroxy-34-dichlorodibenzofuran;67-Dichloro-4-dibenzofuranol;3-Hydroxy-28-dichlorodibenzofuran;28-Dichloro-3-dibenzofuranol;7-Hydroxy-34-dichlorodibenzofuran;67-Dichloro-3-dibenzofuranol;9-Hydroxy-34-dichlorodibenzofuran;67-Dichloro-1-dibenzofuranol;9-Hydroxy-26-dichlorodibenzofuran;48-Dichloro-1-dibenzofuranol M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple NA;NA;NA;NA;NA;NA 296.9431 65.4 4;4;4;4;4;4 296.9568_196.1 236790.0007 0 0 0 4927729.398 3647828.977 0 364305.0213 1146055.396 1217872.106 559724.1524 0 561176.6195 2532351.277 0 2655443.67 1281870.905 0 1106259.523 0 0 1699514.582 1550042.141 1728944.834 4881292.964 2012309.036 0 0 2182391.496 1233272.411 0 1393407.209 2410772.811 0 0 0 1774007.388 1913490.018 0 0 1110819.162 3128543.7 2283346.824 3205916.905 4586441.664 1731061.953 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1302551.469 3727996.873 2599087.904 621057.4786 0 0 2309306.627 0 1999270.792 0 1762428.781 0 0 0 0 0 0 0 0 0 1720321.325 0 0 2550018.303 1214291.955 0 0 0 0 0 0 4759107.274 760962.8651 0 0 0 0 0 0 443247.6218 0 2724949.504 0 1119081.71 2100728.34 1281064.131 2395170.302 1224197.037 0 0 1349856.229 4204707.247 0 0 0 0 0 0 0 97990.21979 0 1014407.926 1198585.51 1862200.971 476040.2755 801684.5799 3137443.954 3638084.796 0 593501.0826 0 332459.8673 0 4664636.701 0 757252.5611 3073654.095 1626575.016 2212893.285 1006794.792 4120271.73 0 0 0 0 0 0 140892.2418 930424.7106 4203266.815 0 0 994139.4376 758224.9052 0 605837.2798 3420567.59 0 317623.7988 1753538.799 4567830.615 0 3633435.651 2117860.3 1186975.031 0 0 0 3884921.093 1726134.241 0 0 0 1823417.762 3038513.901 0 613170.2007 1552621.723 0 1974255.056 1189443.256 2517016.339 0 1528625.121 889134.2426 1812496.634 0 0 607449.6593 0 - - - - - 296.9568 196.1 4 296.961_57.7 0 1003880.93 1163099.444 1528143.618 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1384807.093 1242170.947 1713114.146 1521161.256 1853200.557 1522002.357 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1364376.66 1053898.002 1859550.56 1827361.127 1432355.508 1249965.834 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1209192.397 1422778.338 1975420.452 1901882.241 1323829.904 1447746.953 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1555364.775 1436709.095 2172739.587 435460.8105 - - - - - 296.961 57.7 4 296.9653_126.5 2160515.818 1591556.06 828199.8256 0 6950204.501 3869905.377 1582486.449 2770337.006 2253620.494 4992102.154 895147.0025 1761091.358 1851315.891 3982136.409 0 2459247.968 2058525.848 1603495.703 2071602.588 502647.4573 1159388.707 1356649.612 1747586.897 1667509.622 1799961.833 2085158.58 0 1697528.915 2244704.258 2818675.942 2880326.126 565989.6437 4890554.89 2398346.143 1209611.759 1226496.569 1602521.848 2432774.338 1781094.596 1737169.556 1940800.837 4261524.385 5626799.263 3430162.818 0 1000227.016 0 0 0 0 0 0 1449645.882 0 3321554.485 0 2849759.892 3929607.892 1711167.246 0 0 1926570.56 3027599.69 3352548.668 0 1875761.071 0 1564197.379 0 2943118.962 0 4973036.055 0 0 4910487.615 0 0 0 0 1058319.257 0 1730013.012 0 2520831.099 0 0 0 0 0 0 0 0 928489.521 0 0 0 0 0 0 0 0 0 2107896.155 0 0 736306.559 3423291.594 1899783.506 0 0 0 0 2328471.729 0 0 0 0 0 0 0 0 0 0 0 0 3596259.319 0 1512831.545 6124350.587 0 0 1602657.129 0 0 1439555.843 0 0 0 584570.7211 0 0 2552380.357 0 0 0 0 0 0 0 0 4206252.149 0 0 0 1965402.236 0 0 1981314.923 0 0 0 2781543.967 2352226.163 0 0 0 0 0 0 2335973.291 0 0 0 0 0 1458053.713 0 0 2905090.932 0 0 0 603118.8039 0 0 0 0 0 0 0 0 C18398 Dichlofenthion M+H-H2O Unique NA 296.9653 126.5 4 296.9706_289.3 2406504.81 0 1502009.284 622631.9474 794774.6715 906763.1198 1128409.27 1053187.434 1022373.293 991161.2399 1060144.186 1122619.149 1102678.286 1183460.549 1323654.077 1189722.632 1156337.991 1565374.659 975826.263 998225.5733 1146098.466 993220.3781 1304685.08 1149005.682 936154.9494 1113895.545 1367398.958 1221728.552 1077809.351 1147765.84 1399586.23 1321355.745 1033684.442 1165569.882 891998.744 1273013.64 1170536.516 831584.5961 1135476.956 1017228.102 861226.2383 868376.3575 855308.9754 1029495.469 1042781.926 899334.4064 1187394.959 909520.001 1322847.635 1313445.702 1288602.733 970068.9748 1567006.674 1639529.842 887884.5092 1222880.095 1209162.825 1226685.993 1220601.851 1106570.519 1464744.245 850413.9298 1128175.77 1589999.098 1283925.622 1837266.676 1393923.783 1314434.595 1033408.927 827254.9126 1481346.186 1030583.464 1885772.486 1695069.707 1155678.712 954817.4303 1155636.42 1436727.916 1307897.379 1098558.236 1282701.733 1028071.696 1055541.908 934518.0777 709244.8367 931530.4343 725440.7766 993545.7326 1278207.764 979252.926 1151809.192 838572.5795 668943.2776 769822.2121 1499597.51 1453820.811 1273902.086 2125836.565 1172838.264 1674390.95 1486773.699 1544540.484 1171336.903 1361502.645 1136012.2 1132482.166 1167952.658 907212.4658 832898.1063 747840.7347 664082.3438 1093399.19 847493.4616 1174559.245 1384134.366 1278209.729 1049472.207 1128645.938 1303917.252 1088598.658 1761238.637 1779097.184 1187920.456 1143868.297 1057447.858 665942.7419 915524.2928 710407.1561 581925.3793 885456.9763 813368.7982 1102673.447 1158942.619 1256164.911 626430.6444 1159570.747 1132415.831 807247.5488 913322.4719 821118.4582 957087.1756 1109541.629 946398.5064 1461654.577 1393807.012 1401149.902 1160431.018 1242632.66 1324856.964 1597444.086 1012156.68 1455006.068 1349486.541 1127887.992 1127604.209 856147.1451 1037890.609 819203.9628 1257231.41 811427.8393 710424.1465 564985.6073 1082108.982 1030456.784 1010111.685 949121.3731 1012688.392 1358677.52 1620320.568 1117331.203 1107061.578 1210992.733 1753876.758 878297.7661 1091376.403 761946.7994 831901.4694 1296139.087 1802621.451 815426.5053 1127767.241 1152932.928 1022507.143 856238.1315 688375.3356 1395939.324 1179917.666 1116864.771 1300234.828 1254980.765 863406.1006 - - - - - 296.9706 289.3 4 297.0127_64.7 3122318.207 4947652.51 3142393.469 3299202.125 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3221477.395 3108607.892 4687938.389 4200952.529 2764480.81 2867896.78 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3084392.103 2757316.798 4571985.043 4089158.543 4139177.201 3578190.386 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2760289.527 2774648.519 4276177.581 3575624.603 2986882.363 2804326.809 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3007981.899 3000720.187 3613719.51 3972969.731 C01359;C10374 PQQH2;Reduced pyrroloquinoline-quinone;Morindaparvin A;12-Methylenedioxyanthraquinone M+H-2H2O;M+2Na-H Multiple NA;NA 297.0127 64.7 4;4 297.0559_121.7 0 499332.1948 3525638.252 2500242.855 5762582.991 5844901.019 0 553011.8356 2245594.094 3251889.169 3939109.1 2290718.436 3031014.6 2845920.693 799954.9732 4266260.144 1968448.832 710204.0752 2618695.951 1135779.962 2352979.863 2603475.805 605143.062 1094858.13 7271800.681 7552800.178 766733.2931 2507298.555 2373268.501 2156347.549 1282216.375 1257552.948 2681100.54 1665093.152 2712103.633 2572386.246 1857638.426 1710438.149 510866.5518 1129133.612 851837.963 2415788.767 5559861.437 3917769.505 10162249.06 9344613.828 4016962.151 3553904.721 420365.0334 0 2182426.111 2390848.839 0 616944.2729 2215426.039 0 0 0 0 0 0 1572921.354 0 1541783.75 1797227.892 0 0 804264.8824 0 0 0 0 0 0 1157388.592 4905621.923 0 984375.3701 736306.8717 2271793.13 1765837.253 1656381.047 6337693.541 4372134.69 3218576.989 4130272.487 3486956.03 731316.2542 965262.291 4321622.655 1416571.639 3227542.915 8077041.16 8103407.524 2507523.878 2257935.187 0 0 2113437.233 1982700.632 0 0 10400270.8 1266583.605 3001204.925 1398887.206 1755166.083 1796934.827 3094294.78 2068701.912 0 1319939.878 7090142.053 4355655.338 1163505.258 1192814.481 1530645.651 1828842.195 2786278.2 2998219.745 0 0 1701504.678 2197967.369 3118649.546 5947106.373 1114560.87 2617186.924 0 3667630.107 5217419.879 1432216.629 3958336.056 159017.9247 2678508.413 0 0 0 5305111.918 2336775.633 7096333.316 6222198.65 2165867.258 1789820.933 0 0 1978094.735 1971351.787 0 0 6976609.648 0 0 0 1962118.309 2129649.689 2104874.509 4978525.968 1274017.848 1684121.879 5939538.919 3742108.988 8958487.337 0 2378718.98 3352325.587 2675817.606 0 0 5461789.354 4999157.057 2182287.291 0 4890723.001 5473430.653 4663204.275 4168928.576 1436145.751 3305667.193 4045751.86 1991036.774 3638008.849 2063767.659 0 3451300.028 5165161.561 4746055.433 2462732.493 2135462.875 0 0 C01692;C18739 Disulfiram;Tetraethylthiuram disulfide;Enilconazole;Imazalil M+H;M+H Multiple InChIKey=AUZONCFQVSMFAP-UHFFFAOYSA-N;InChIKey=PZBPKYOVPCNPJY-UHFFFAOYNA-N 297.0559 121.7 3;3 297.0742_27.7 0 0 0 0 0 0 0 0 0 0 0 19679643.83 0 0 0 0 0 0 0 0 0 8460530.546 0 0 0 0 0 0 0 0 0 0 33134583.51 0 0 0 0 0 0 0 0 4650397.052 0 0 0 0 0 0 0 0 3080723.122 0 1801962.002 1598529.714 0 0 38114382.71 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2006463.182 1727093.81 0 0 0 0 0 0 0 0 1746302.905 0 0 0 0 0 0 0 0 0 1756526.698 1704016.64 0 0 0 0 0 0 2019950.633 1866004.28 0 0 2773207.201 0 0 0 0 0 41583910.61 0 0 0 0 0 0 7787637.449 0 0 1932215.679 1908041.151 0 0 1611416.631 0 0 0 0 0 0 0 0 0 0 0 2735663.261 0 0 0 1964407.623 1719381.126 0 0 0 0 0 12203835.43 3041481.203 2755288.901 0 0 0 0 0 4504005.076 0 0 0 0 0 0 0 0 0 0 0 2282255.354 2548375.223 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3046223.417 2456076.315 0 0 0 0 C02006 Aspulvinone E;(5Z)-4-Hydroxy-3-(4-hydroxyphenyl)-5-(4-hydroxyphenyl)methylene-2(5H)-furanone M+H Unique NA 297.0742 27.7 3 297.0822_26.1 6812685.041 2674790.186 1245644.877 2497913.296 8848757.71 9619822.305 8718169.242 1862327.331 1468369.171 1879524.084 2750143.675 19010293.38 958566.3969 1809329.265 8860866.006 832292.2703 10848606.42 2347277.08 1501502.424 3241533.463 1224368.966 5520314.544 3384266.704 8757923.277 9945359.599 9833121.173 1363527.15 1277259.931 1358312.256 0 2860625.427 2079761.308 3070127.768 2676006.556 1700599.798 0 8869313.536 1717900.224 2210887.886 2771177.957 2549193.36 5127630.349 2642664.037 1739479.473 1314709.72 2601389.746 3015029.921 1820967.469 4669018.914 6202213.954 0 0 3197821.04 3253566.114 1956779.442 2855329.875 19310156.34 2644285.833 2013892.431 7694829.427 2136444.489 3206899.154 2155201.104 3895737.099 2701537.039 2993408.938 11018379.41 3212152.642 2554205.49 4204260.746 3112309.917 3502445.685 11099058.51 12223990.12 2777003.975 4995403.291 3645597.252 1948125.069 2574468.237 656456.148 2290834.406 2670667.32 4038678.138 1978753.89 2107444.936 4665212.826 2206206.303 3091402.984 3214352.959 4868596.874 4374955.733 3140612.807 4811353.106 9795244.666 1038238.356 854171.8494 7850582.92 2924460.327 0 0 2783287.841 6527274.639 1646853.037 2611575.546 2027572.508 12217228.32 2925806.794 3581513.63 1346140.459 1979523.183 0 2466358.923 7178366.066 1832851.618 1358188.317 1323443.078 2453860.585 2653840.393 2985101.071 3046936.938 17155904.21 23048575.88 1975005.592 4797168.289 4768351.767 1868004.468 2887395.187 4232305.922 3007606.607 2444862.113 4271223.905 4698132.28 3647048.787 5495157.262 6840499.056 4476542.922 7665147.332 4617173.032 3814227.622 5414933.656 2945046.23 6460909.102 6186124.239 5227599.03 7541780.182 1279401.693 1411579.321 0 1321451.417 3805696.275 1702413.354 6500520.785 7472876.908 2148288.821 2566417.925 2211202.313 958497.9689 0 5906535.29 8647101.517 2039999.493 2489450.799 3428521.741 1603245.046 1029752.461 6030113.617 2235434.507 14633844.77 14918767.05 2282569.225 1497603.72 790949.115 2596952.779 14295317.24 7603950.395 5307669.451 5004442.629 921987.7557 2606281.49 7002628.482 3182517.212 7851125.3 1710092.699 2583259.219 2338078.82 2668138.548 3800094.955 2972407.701 3025802.49 7225974.409 4337904.913 C00672;C00673;C00896;C03068;C08062;C10654;C11022;C11023;C11437;C16637;C17101 2-Deoxy-D-ribose 1-phosphate;2-Deoxy-alpha-D-ribose 1-phosphate;2-Deoxy-D-ribose 5-phosphate;Tos-Lys-CH2Cl;3-Hydroxyhexobarbital;2-Hydroxy-6-oxo-(2-aminophenyl)-hexa-24-dienoate;Casimiroin;Butamifos;Cremart;O-Ethyl-O-(5-methyl-4-nitrophenyl)(1-methylpropyl)phosphoramidothioate;1-Deoxy-D-xylulose 5-phosphate;5-Deoxyribose-1-phosphate;5-Deoxy-alpha-D-ribose-1-phosphate;35-Dinitroguaiacol M+2ACN+H;M+2ACN+H;M+H-2H2O;M+2Na-H;M+ACN+Na;M+ACN+Na;M+H-2H2O;M+H-2H2O;M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple InChIKey=KBDKAJNTYKVSEK-PYHARJCCSA-N;InChIKey=KKZFLSZAWCYPOC-VPENINKCSA-N;NA;NA;NA;InChIKey=DPXXJCMMMXZVSW-UHFFFAOYSA-N;NA;NA;InChIKey=AJPADPZSRRUGHI-RFZPGFLSSA-N;InChIKey=XXQFKXPJJNBLSU-VVLSSCEONA-N;NA 297.0822 26.1 4;4;4;4;4;4;4;4;4;4;4 297.142_27.5 0 635624.5409 634731.2076 1647343.798 5579490.742 6215124.047 2270510.257 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5849761.267 6429737.964 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4796438.752 5319485.974 605981.5546 646576.4205 907588.8755 705532.3379 655285.82 0 5510160.873 5510564.79 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6535676.719 6272353.328 0 0 0 0 0 0 0 0 0 0 0 0 817860.268 0 0 0 0 0 6088938.045 6243196.145 0 0 0 0 0 0 5245052.106 5396869.699 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5862558.652 5646206.646 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5526425.23 5226676.356 0 0 0 399226.9816 0 409612.3982 5543955.937 5457699.86 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5890537.692 5733161.952 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5226678.847 5284979.326 0 455695.496 0 0 C07175;C16609 Methdilazine;Didemethylcitalopram M+H;M+H Multiple InChIKey=HTMIBDQKFHUPSX-UHFFFAOYSA-N;InChIKey=RKUKMUWCRLRPEJ-UHFFFAOYNA-N 297.142 27.5 3;3 297.1526_86.1 1330182.702 2244904.533 0 0 399062.2196 0 565608.1036 817387.7925 583975.5787 605508.03 582534.0393 559174.138 6012407.213 851332.6391 1156705.924 540773.1238 737215.4021 920204.7274 735241.0598 528625.2195 2821851.874 0 595989.964 521095.0811 0 0 829220.0483 2544184.761 851068.5727 791190.0262 669851.0821 430793.4934 0 1365912.757 610819.5011 826158.8732 940458.0274 550583.913 1013518.668 546495.129 650261.3445 878781.1122 367239.4566 309167.982 69872.86091 0 0 0 0 0 0 0 0 0 626047.2372 459144.2021 0 672567.3205 0 0 0 568502.5495 605900.9426 589809.3287 0 0 868227.5675 0 625303.0193 897046.5453 0 1702458.675 0 0 595257.2513 633775.5479 0 0 584563.6244 0 572119.7786 498920.5158 0 513636.2208 0 0 0 0 0 0 1337000.509 0 0 0 0 0 0 0 0 0 0 0 304618.2289 350346.4101 323811.5017 158878.2589 0 0 1173633.614 2276223.225 0 0 0 840586.5163 0 826998.1655 0 0 146875.5792 2222032.134 0 0 531259.0518 443846.8414 0 4624071.044 0 232651.2258 1413661.035 0 100124.4547 202154.866 0 0 0 0 0 0 136227.9176 335976.1293 0 0 0 0 0 0 0 0 0 0 180698.0602 160460.8753 0 343407.0014 165282.3302 0 0 0 0 463516.9987 0 0 0 0 0 1655218.475 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4879953.583 1685875.28 0 0 0 0 0 0 C02035;C09742;C11864;C11865 Gibberellin A20;Gibberellin 20;Trichothecin;Gibberellin A4;Gibberellin A51 M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple NA;NA;NA;InChIKey=HHDWSDSMWJQURA-UHFFFAOYSA-N 297.1526 86.1 4;4;4;4 297.1906_32.3 0 0 0 0 0 0 1909676.018 2958747.981 2047953.466 3749850.066 11290320.09 4421403.642 4546618.6 3317588.074 2772389.887 2863543.12 1919743.51 2911019.302 4662811.4 2552725.012 2925633.944 3630667.369 0 8306240.501 0 0 5685420.626 6041960.546 2870496.835 0 4620546.588 6423287.535 0 3406474.291 3599502.631 4818964.467 4372025.893 4286562.062 3087599.93 5122101.973 3106578.452 6537696.453 2767948.035 3467304.082 0 743563.0371 0 0 0 0 0 0 0 0 2977467.396 2127641.351 0 3905695.76 8666184.025 4863890.083 3126706.856 2978301.59 4345651.639 1958924.467 2571042.875 3807976.596 3182866.253 3586383.204 6198186.973 3077448.003 4589103.107 4449413.747 0 0 3456503.864 3611759.867 4634659.388 2514180.468 4498509.571 2539130.644 5012430.888 6759519.666 4279357.525 7366130.485 3436404.536 7950959.978 3820689.559 9725126.741 2634296.329 4860280.32 2882978.32 4964862.198 0 0 0 0 0 0 0 0 0 0 3600745.49 3388221.39 12936115.58 2795841.895 3782494.498 7771324.834 8550854.947 3437082.363 3137281.831 2031714.689 3871142.783 4853748.68 4937790.218 4161642.954 3472565.901 6303390.354 3561883.341 3254449.86 0 0 3795175.236 4178547.662 3141937.309 1247225.419 3606424.297 2639236.845 4026089.602 2214794.943 3987150.474 3878070.56 4749966.561 6638500.691 2508143.698 2798863.859 1878867.496 4202591.31 3801952.586 5410396.396 0 0 0 0 0 0 0 0 0 0 4455757.553 2457965.068 1062812.576 6281190.73 3575897.61 1467810.751 2516857.526 0 5533837.322 2876516.491 5873182.438 5233768.902 0 0 5355945.051 4823432.364 4975463.73 0 0 4809766.758 3534931.294 2935485.206 4075265.806 4088506.305 6888264.43 7223759.64 5429419.163 6679029.646 5225019.833 2281303.331 2192542.336 3193677.633 5606670.489 1820389.803 2693079.675 0 0 0 0 0 0 C04859;C07341;C08885;C16138;C18433;C20278 (20S22S25S)-2225-Epoxyfurost-5-ene-3beta26-diol 3-O-beta-D-glucoside;Oxamniquine;Agavoside A;L-Pyrrolysine;Pyrrolysine;Karbutilate;(2R3R)-3-Methylornithinyl-N6-lysine M+2H;M+NH4;M+2H;M+ACN+H;M+NH4;M+Na Multiple NA;InChIKey=XCGYUJZMCCFSRP-UHFFFAOYSA-N;NA;NA;NA;NA 297.1906 32.3 4;4;4;4;4;4 297.2424_168 2673957.184 2083638.664 2671862.202 4544285.876 3432060.255 2201440.47 2769214.812 1235713.381 2527666.016 3388085.207 2589696.431 6056921.097 2824211.13 1244921.745 470562.9982 3802638.728 2519148.609 3884529.667 2259685.23 1841794.071 2673600.397 3095505.921 4085593.399 3766340.96 1777000.587 2487203.696 2437108.883 7328292.392 2651091.033 2954000.887 2975667.073 2757740.187 1360682.951 2504449.939 3152619.076 2595891.925 2804577.157 2182143.463 3800792.151 3704451.328 2343634.429 2205064.25 2583207.172 2892114.305 1500683.837 4265269.335 1617530.399 2050289.346 1819765.887 2855821.949 5638554.442 3894104.642 1930295.512 1655470.142 4812946.412 4028357.105 3102863.438 1785195.273 4555940.561 3422588.003 2592900.493 4724396.342 1844772.197 3100324.473 3078904.73 2714222.258 3576088.195 1368768.846 3305004.026 2301002.479 2044834.984 4092456.923 336950.3069 1181865.461 2810459.541 3307278.444 1531944.618 2257349.213 1169785.75 4002825.795 2963925.599 1683595.715 1859170.019 3445300.44 3623303.794 1200482.375 3506530.524 1353701.636 1786643.281 2352862.151 2349099.103 3611880.841 1499718.743 1344758.936 0 2984723.572 1390875.045 2883067.272 2906044.4 5214474.664 3427782.655 235926.0195 1752643.143 2123645.241 1324377.626 3195826.79 2186171.107 1987183.96 2435404.423 1990157.125 2544416.673 2273757.904 4207527.847 1166258.358 1982981.453 3276979.835 5199647.27 2119566.256 2457143.975 3148996.112 877744.9158 1685072.857 4139861.488 3112606.019 2848549.229 3065083.224 3530069.403 3182856.937 2121448.11 935448.7022 2251021.939 2954042.854 2049608.655 6611519.751 1969618.681 2735445.055 2003780.666 4049491.711 1380746.979 2157668.801 2380999.273 2467644.556 2167783.13 1732213.321 5376391.364 1086843.094 1371312.828 2892142.064 5236245.427 2083698.042 2454366.278 6488608.16 2032809.327 3615633.764 2962856.966 3526480.289 2140966.221 2530888.226 2721696.63 1894361.445 3647084.289 1453605.072 1769751.848 2008925.423 4145462.54 2625445.159 1570899.288 2792303.285 1857043.737 2194661.794 2835240.499 3578044.325 2689111.067 1871755.128 1757994.764 2083434.773 3389421.359 1418352.081 3006147.432 4234865.474 5147050.078 3389992.441 2610401.454 2599728.179 2980577.454 1402030.345 1224340.804 2145528.646 1515449.485 3354428.073 2208162.195 C19621 91018-Trihydroxystearate M+H-2H2O Multiple InChIKey=OISFHODBOQNZAG-UHFFFAOYNA-N 297.2424 168 4 297.2424_218.1 2917180.371 0 3601069.55 0 2495634.654 587374.0533 3932490.623 340506.7478 0 0 2801529.241 4173908.539 2546290.435 2150142.384 4138223.196 4221054.933 669245.1496 0 3699964.456 1910836.097 4649324.61 0 3871952.08 0 4628322.612 4419201.746 5043874.08 0 4549765.188 5159449.412 6649491.058 3757082.109 4765807.562 0 2948515.079 4077622.993 0 0 0 3010776.177 3879787.23 4990200.228 0 2093144.518 883310.866 0 7160369.134 6983576.999 10471315.29 3812747.463 6529086.554 0 1740500.289 486681.6271 4828536.647 1244978.715 4876885.986 3824765.076 0 4458561.794 3535159.134 8169593.114 0 1943637.791 4622100.862 2666982.172 4574467.622 3165991.931 0 2969276.351 2381288.182 4043665.507 5674742.681 4011360.099 4780977.434 6690108.25 2224196.719 1837969.149 2767368.756 7784816.625 5975975.403 4680896.174 4626644.008 2085611.719 4150469.935 1126142.472 3144464.257 3731613.957 1325189.149 1063236.695 2516599.373 3896011.135 3959587.084 2268980.069 6689485.365 4403507.114 6132348.955 4504402.631 7947072.482 5914495.332 7479836.465 2030866.787 5759833.828 3461951.871 7256893.711 4279738.882 2626281.394 5076925.533 3603993.112 2390832.226 4413509.693 3458673.837 4379469.653 2895997.195 4801274.123 5606598.933 3872833.124 3556986.472 6648061.163 1831387.561 1442353.846 2194652.403 2012475.976 2919193.97 4656799.319 3829778.4 4451066.886 1677994.236 4441933.379 0 2796236.212 147566.1682 4325934.948 6130456.467 1720053.429 2849359.366 5202015.1 2799748.206 1705485.947 4451602.97 2271868.385 2482696.379 3040686.064 3607138.874 4990667.602 8030955 4855185.583 3398540.544 5583453.482 2995749.547 4195248.168 2089749.767 5975829.238 8428906.774 3958030.399 1477484.422 4213643.448 3695533.244 4700387.671 2930256.302 2885047.563 3927923.278 3422303.673 2681339.82 1901968.346 2997117.882 6487453.388 3752215.181 4175715.93 0 2393188.668 2747828.9 5325887.444 1561865.942 2970376.157 5150638.116 2838159.876 5194577.916 3839587.956 0 3849748.143 3832683.221 3074613.89 56902.7588 1606221.846 0 2237873.617 6229395.762 7606193.986 3621506.249 5478994.218 C19621 91018-Trihydroxystearate M+H-2H2O Multiple InChIKey=OISFHODBOQNZAG-UHFFFAOYNA-N 297.2424 218.1 4 297.2425_17.2 13227809.97 12635022.12 6929804.672 7336367.601 2894875.243 2562178.501 1745975.767 1961677.061 1948059.991 2289914.223 2180439.807 2096564.816 2077030.58 1785130.068 1738582.108 2271790.056 2207497.067 1605385.541 1839096.315 1685048.485 2156472.112 1909030.079 3582834.315 2158447.777 3034711.675 2890963.222 0 2045279.89 2423159.8 3462394.297 1837084.702 1828844.579 1757577.244 0 1416192.206 9327839.449 2160043.558 1922296.622 1557584.739 2029100.663 0 2019195.847 2316816.992 2550712.359 2203095.203 2291622.825 6857641.118 7240866.006 11956612.36 10118821.89 10285521.9 10170388.74 2510988.259 556047.0365 1597604.859 3461172.468 2868625.634 1816958.727 2593435.355 1247470.893 2242696.638 6199367.653 3434104.357 2735220.187 2360497.542 2265171.265 3033691.272 2732454.54 2341909.53 2264824.623 1752035.123 1517833.471 1717140.85 718177.9221 1706847.904 2337603.665 2566657.674 2168979.787 0 2221089.555 1966480.015 2538718.739 2244396.593 2404379.231 2574332.062 2371234.566 2349322.999 2432924.321 0 1383162.777 2168802.249 2671797.218 2832360.717 2299639.73 11095929.93 9220562.415 10275156.81 12803232.32 8599196.041 9193108.302 0 108600.7646 1669160.483 2462127.964 1728574.148 2399976.255 2569060.997 2011166.888 2045576.111 2785618.69 2141630.705 2753778.024 2552106.504 2514525.575 2385372.56 2220017.318 2187155.489 2175789.544 1917389.09 2676840.667 219060.3914 63437.4989 2177823.383 2682351.766 1954058.134 1707509.54 2544623.632 3080537.003 2008958.523 2154535.822 2652213.392 2203012.43 2241211.893 2189377.646 2371845.462 2436580.316 2667094.261 2355127.561 2592391.792 1670085.1 2637257.197 3072368.758 8552425.172 8501195.667 14056137.03 7638637.238 6430068.054 5931578.753 1062378.702 1112802.811 2004013.041 1670878.813 2339057.216 2048186.735 2123671.905 2082061.29 3106597.607 3403158.715 1538749.552 2138485.329 2210556.766 2164880.456 2267764.154 1981245.262 2024937.299 2099606.93 2534342.586 1078869.731 1543598.598 2247306.922 2443940.989 2197553.504 1178396.173 2273286.817 2116738.802 2304274.36 2066352.734 2353507.203 2363710.946 2131312.861 2223454.098 1867591.888 2069068.563 2216211.986 2377093.447 2901929.006 1846491.178 6282670.926 7126701.938 8920788.668 19941622.58 C08318;C08368;C14762;C14767;C14825;C14826;C19617 (9Z12Z)-(8R)-Hydroxyoctadeca-912-dienoic acid;Laetisaric acid;8-Hydroxylinoleic acid;Vernolic acid;(9Z)-(12S13R)-1213-Epoxyoctadecenoic acid;cis-1213-Epoxy-cis-9-octadecenoic acid;13(S)-HODE;(13S)-Hydroxyoctadecadienoic acid;(9Z11E)-(13S)-13-Hydroxyoctadeca-911-dienoic acid;9(S)-HODE;(9S)-Hydroxyoctadecadienoic acid;(10E12Z)-(9S)-9-Hydroxyoctadeca-1012-dienoic acid;9(10)-EpOME;(9R10S)-(12Z)-910-Epoxyoctadecenoic acid;12(13)-EpOME;(12R13S)-(9Z)-1213-Epoxyoctadecenoic acid;18-Oxooleate M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;InChIKey=HNICUWMFWZBIFP-IRQZEAMPSA-N;InChIKey=NPDSHTNEKLQQIJ-UINYOVNOSA-N;InChIKey=FBUKMFOXMZRGRB-YFHOEESVSA-N;InChIKey=CCPPLLJZDQAOHD-FLIBITNWSA-N;NA 297.2425 17.2 2;2;2;2;2;2;2 297.8726_70.4 1471282.317 0 305827.5012 424261.8069 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 720884.3736 339922.3639 482181.6654 357179.995 242675.3388 519843.3991 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 394401.8734 499280.2617 435138.0725 320283.5849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223843.3981 328338.6431 320152.5564 436572.1236 492431.3409 504570.7232 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 474061.1512 440895.6355 428912.8442 816510.1447 - - - - - 297.8726 70.4 4 297.918_69.6 0 1337427.093 603549.7118 595885.5882 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308908.7261 446252.4873 1279523.896 1594329.348 657255.8044 607651.6876 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1809172.523 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 623798.1408 1188538.453 1949774.875 1319215.157 792233.6547 1046829.157 0 932764.3224 0 1406963.584 0 0 0 0 0 1065695.93 0 291053.5061 0 0 849618.407 222008.618 0 0 1728017.985 0 0 139954.8485 0 0 0 0 0 0 0 0 96894.95248 860069.536 0 1371484.816 0 0 72775.20285 0 0 0 401055.2036 586579.8486 557168.1689 585056.5328 1135239.178 1088905.13 788800.5288 672604.8007 442366.5207 903061.3132 0 400072.6403 423961.4901 0 0 594891.2355 3646016.911 0 0 0 0 0 0 0 0 0 0 783532.1541 398723.5785 0 0 0 400930.996 0 0 0 0 0 0 0 0 0 0 0 0 530371.7358 0 770736.4072 743444.4239 1150992.897 677449.8907 - - - - - 297.918 69.6 4 297.9676_71.5 0 1846676.245 776830.6963 993441.1081 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 941646.5647 990299.623 2426113.969 1929390.54 1147614.809 681047.0609 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 553414.8296 1105667.898 1857497.328 2046258.983 1058767.002 635481.8428 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 598524.3732 693101.2024 2182276.75 1965767.367 1020808.928 949883.0091 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 858589.7652 1069946.067 1989379.351 0 - - - - - 297.9676 71.5 4 298.025_63.8 4055669.004 4407013.195 3482589.455 3108120.249 3526888.466 0 2562260.323 0 0 0 0 0 1665539.917 0 2821912.881 0 2793254.534 0 0 0 0 1672667.723 1882174.006 0 483019.1226 0 0 0 0 0 0 0 0 0 0 0 2738261.859 1178400.616 1456230.246 0 0 0 1988356.836 1808385.699 0 2975559.534 3436039.785 3864189.569 4312631.694 4847043.127 3799152.429 3224901.153 0 0 5336437.225 0 1410615.081 0 0 0 0 2234932.071 0 126228.2008 0 0 0 1978451.604 0 0 0 0 0 432051.8663 0 0 0 0 0 0 0 0 1547155.966 1498757.523 0 0 2005013.645 0 0 0 0 1936893.706 2316092.657 0 3271909.215 3361988.066 4175868.529 3550302.766 2874413.474 2765483.292 0 0 0 0 0 0 0 0 0 0 2667939.403 0 0 0 0 0 0 561917.9208 0 0 3888782.586 0 78337.57976 741620.9761 0 0 3786799.294 0 1997464.409 1119774.252 0 0 0 0 0 2308142.19 0 0 0 0 0 3597548.197 2925764.048 3320396.883 3190359.337 3098755.441 2965933.38 2777729.999 0 0 4276201.57 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2573505.587 0 0 0 0 0 2534766.304 0 0 0 2688465.423 0 3142645.523 3107815.392 3823438.053 3738592.163 C07937;C08088;C15242 Riluzole;Efavirenz;8-Chloro-27-dibenzofurandiol;38-Dihydroxy-2-chlorodibenzofuran M+ACN+Na;M+H-H2O;M+ACN+Na Multiple InChIKey=FTALBRSUTCGOEG-UHFFFAOYSA-N;InChIKey=XPOQHMRABVBWPR-ZDUSSCGKSA-N;NA 298.025 63.8 4;4;4 298.0398_118.1 0 0 0 0 517164.155 0 298351.1625 1807042.177 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348956.5515 0 940329.653 0 0 0 0 0 0 0 0 0 0 0 296910.4081 2015079.746 873584.6437 0 0 0 2091138.193 611537.1949 0 326873.9426 0 0 0 394555.029 2354859.991 608207.773 0 539219.2568 1292663.248 0 0 0 0 0 202987.9041 229494.9491 0 2822033.941 1292047.81 0 0 530066.7225 0 446561.1998 299066.4673 0 914959.3679 1081059.803 0 0 0 955560.8923 0 0 0 0 318006.9483 0 0 0 0 0 1006153.006 236616.4511 1301360.136 856442.012 1243173.973 592305.7312 2359581.71 1784306.382 436935.2644 353451.6002 790583.0197 895169.9907 1328570.261 1049949.836 0 0 0 0 0 0 0 1162802.338 0 0 0 0 0 0 0 0 0 1193485.573 1621559.183 1822311.054 1088291.386 1390838.542 0 0 40213.24426 0 0 0 0 0 0 0 0 1081604.708 0 0 426195.2134 0 308882.7195 1194741.308 1957660.671 2274534.793 341490.2887 0 365362.185 0 2155238.994 1759158.276 0 1545608.736 0 0 0 239524.8401 0 0 0 0 50515.00886 311125.6318 0 0 0 0 1302499.093 1728287.894 1737459.534 1123723.298 0 329461.1065 0 0 357611.9652 1078137.332 0 1219933.73 0 597885.6369 0 1197060.513 490857.0529 1202983.773 1545654.941 2054493.318 2307054.951 410927.8578 0 0 424797.3951 C06640;C11585;C14238 Bis(4-chlorophenyl)acetate;DDA;4-Methylumbelliferone sulfate;4-Methylumbelliferyl sulfate;11-Dichloro-22-bis(4-hydroxyphenyl)ethylene;Dihydroxymethoxychlor olefin;44-(Dichloroethenylidene)bisphenol M+NH4;M+ACN+H;M+NH4 Multiple NA;NA;NA 298.0398 118.1 4;4;4 298.0522_123 3715222.939 2629821.67 2708121.408 2654735.338 7844060.031 7929618.212 193435.4281 0 2540401.149 3183823.339 1888211.468 1523129.964 2165596.417 3706076.518 961454.0628 5391798.738 725931.2813 0 997588.7178 245662.8191 1330781.215 2972130.412 0 873262.0178 7199541.127 7370412.854 0 2350862.483 3749740.973 2759272.817 192900.7773 1839083.946 672463.6663 961274.1566 2461547.871 1720994.071 1112486.352 0 555207.2107 2615020.296 387137.2748 2949712.856 5655084.201 4550128.671 11582555.5 7796153.153 2396353.873 2157549.243 2716445.697 1242149.298 3058696.481 2784880.399 0 1621889.669 2159068.267 514097.5278 0 0 967345.5387 1894477.672 800541.9687 2262332.822 1149261.348 1404955.405 3369744.705 0 0 1914301.547 0 893977.3405 1005995.681 0 716707.7907 634900.6877 1320092.586 8972494.759 0 0 2100844.169 4637389.026 0 2738034.65 5759709.573 2433125.993 3239856.327 0 1806193.363 0 1073151.902 3501687.882 894905.8476 2361172.485 8527754.753 9379238.798 2305121.938 3093555.22 650578.555 687808.698 1861258.095 1430714.752 0 97217.63531 5168167.318 0 1215420.255 1231768.692 0 955110.5535 1498085.349 11829954.58 2229093.105 0 4433477.784 2998843.395 1417089.689 0 1183780.278 1562237.616 1432915.88 3623457.17 0 0 653079.4014 1179638.773 0 0 426224.764 4537305.187 7539634.295 5097663.983 2288939.873 0 0 0 3285350.788 853701.6128 0 1705752.56 5865443.132 0 5509415.121 5494945.035 1589306.133 1662952.13 1308645.921 975355.0725 1642298.215 1577172.597 0 82983.06068 4105799.487 0 0 0 2010863.99 2879733.49 1853195.484 3921896.658 789201.2229 0 7103688.572 5069140.622 5400449.859 2018634.498 485093.8254 2642362.026 987852.1298 133014.0616 104262.8342 4299261.21 5850495.805 803865.5028 0 2121613.714 1768949.285 3330775.234 859130.5543 555158.9793 968739.2298 3788746.713 1087028.667 1936707.405 1201492.033 4381054.925 3092679.268 5480453.092 4484529.944 1431978.104 1327627.746 554370.5809 13885309.65 C05926;C06742;C11107;C18982 Neopterin;S-(RS)-2-amino-6-(123-trihydroxypropyl)-1H-pteridin-4-one;S-(RS)-2-amino-6-(123-trihydroxypropyl)-1H-pteridine-4-one;S-(RS)-2-Amino-6-(123-trihydroxypropyl)-1H-pteridin-4-on;6-(D-erythro-123-Trihydroxypropyl)pterin;6-D-erythro-Neopterin;D-erythro-Neopterin;D-Neopterin;2-Hydroxybiphenyl-2-sulfinate;2-(2-Hydroxyphenyl)benzenesulfinate;3-beta-D-Glucopyranuronosyloxy-5-methylisoxazole;Endothion M+2Na-H;M+ACN+Na;M+Na;M+NH4 Multiple InChIKey=BMQYVXCPAOLZOK-UHFFFAOYSA-N;NA;NA;NA 298.0522 123 4;4;4;4 298.0621_89.5 0 1919107.878 689500.1938 641579.9913 179028.4306 153878.5768 0 76869.06973 823587.9754 5400039.284 578053.5033 8679595.3 2986682.572 1076105.145 0 0 736716.9411 139438.7725 0 0 668826.0457 0 804679.801 347106.6851 156936.748 0 0 3256125.417 676118.2284 929827.4275 0 0 1166757.789 3665576.349 0 2586042.663 10700181.9 459112.6491 363516.2147 58579.73865 0 3520044.076 257249.0646 89295.26177 0 126658.1969 0 300716.0741 1096088.486 4106732.299 528386.5809 1189707.853 0 0 447065.9562 0 0 0 0 3746545.874 0 644454.5814 188482.1801 0 0 0 0 0 882909.4803 1761257.698 0 0 0 0 4968936.868 0 0 0 0 0 0 0 1939209.769 2691213.572 0 1561222.788 0 0 0 0 1805003.803 0 0 0 632454.169 0 1399727.468 754994.2591 176992.877 218585.6067 0 0 2263303.463 0 4045647.734 0 0 0 0 3439979.192 0 0 628404.2004 0 0 0 0 0 0 0 0 0 1432317.909 0 0 0 0 0 4505447.306 0 0 0 0 0 4381080.951 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 409182.6698 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108839.0434 0 0 0 0 0 0 0 0 193114.5044 833283.7313 0 0 0 0 1437960.977 0 0 1669219.773 0 2161932.65 0 0 0 0 0 C15189;C18499 3-(4-Chlorophenyl)-2H-1-benzopyran-2-one;3-(p-Chlorophenyl)coumarin;Dimethenamid M+ACN+H;M+Na Multiple NA;NA 298.0621 89.5 4;4 298.0818_25.2 326148.2993 0 0 0 1688929.008 1270464.807 1918341.564 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334554.3228 0 1340568.041 1145300.935 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305581.5733 6290269.91 0 7257859.841 0 0 0 0 556200.4373 0 662952.2459 712853.0821 0 0 0 0 501558.3733 0 0 1252807.102 1386970.401 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 843634.4411 1992602.488 772199.5499 649183.6149 1032848.427 0 0 612952.6786 0 0 0 0 902999.8069 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1676473.437 2437768.062 0 0 0 0 3832379.654 0 0 0 0 0 0 0 0 1990167.732 0 0 0 0 568632.2061 707734.5339 0 0 0 0 0 0 0 396972.6017 0 1642068.36 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2247223.363 2365175.636 0 0 0 0 6283981.89 959932.6828 4606892.048 1045800.799 0 0 0 0 1464924.775 0 0 3903389.566 277828.4581 429192.72 0 0 1054116.769 397385.3132 C06055;C07431;C07631;C08729;C18250;C18263;C18264;C18265;C18266;C19374 O-Phospho-4-hydroxy-L-threonine;4-(Phosphonooxy)-threonine;4-(Phosphonooxy)-L-threonine;Phenelzine sulfate;Proguanil;Chloroguanide;N-(4-Chlorophenyl)-N-(isopropyl)-imidodicarbonimidic diamide;Rosinidin;45-Dihydroxypyrene;16-Dihydroxypyrene;16-Pyrenediol;18-Dihydroxypyrene;18-Pyrenediol;1-Hydroxypyrene-67-oxide;1-Hydroxypyrene-78-oxide;Cinnamyl anthranilate M+2ACN+H;M+ACN+Na;M+2Na-H;M+H-H2O;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+2Na-H Multiple InChIKey=FKHAKIJOKDGEII-GBXIJSLDSA-N;NA;InChIKey=SSOLNOMRVKKSON-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA 298.0818 25.2 4;4;4;4;4;4;4;4;4;4 298.0857_28.4 0 0 0 0 2824503.604 3702613.619 5810266.109 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 532455.8467 0 2889696.448 2711801.328 0 0 0 0 0 0 0 0 0 0 0 306394.4481 0 0 0 0 0 0 2240947.703 2354946.387 0 0 0 0 0 0 1736719.187 2326954.721 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2211718.348 2486328.397 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2227307.281 2200297.886 0 0 0 0 0 0 1761687.452 1752592.28 0 0 13312884.25 0 0 0 0 0 0 0 0 0 15485824.26 0 0 0 0 0 1766586.944 1829876.888 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2012029.589 1765018.594 0 0 0 0 0 0 1204390.773 1173575.193 0 0 735903.6972 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1540536.26 1612271.375 0 0 0 0 0 3935153.575 0 0 15925432.08 0 0 0 0 0 0 0 1701690.168 1303208.102 0 0 0 0 C16626;C19472;C19475 Albendazole sulfone;6-Nitrobenzoapyrene;3-Nitroperylene M+H;M+H;M+H Multiple InChIKey=CLSJYOLYMZNKJB-UHFFFAOYSA-N;NA;NA 298.0857 28.4 3;3;3 298.097_36.1 0 0 0 0 3676438.614 3470341.745 831800.8227 7762278.115 1563790.241 2795265.235 913401.7406 0 908502.9157 702255.7343 409316.6132 772126.9003 298026.344 4937771.005 80089.09976 345083.6727 198802.0868 1823322.572 374043.5879 510781.3658 3521740.392 3992032.309 1953654.35 3965942.512 1378808.681 0 497502.8921 349527.8456 1932650.845 854817.1591 84429.40523 698137.1815 6539251.34 481681.2719 1470945.299 2658437.269 1267422.314 1487619.814 1919684.48 746612.0044 3425036.65 3375290.761 0 0 0 0 0 0 3807881.172 3213640.968 1856837.57 283557.1552 0 244930.3432 0 333932.4574 158840.0989 388106.9929 0 1207993.954 173720.1507 0 3432053.183 1159609.25 4696497.243 2010579.241 817507.2762 0 2455208.933 2485538.325 1453859.987 0 0 378231.3743 850575.1723 0 0 0 4711266.732 2665238.955 1969666.919 0 2589238.051 5686163.367 2760355.423 3416880.129 143836.1123 2498751.824 3744658.683 3207320.056 0 0 0 0 0 0 1634561.559 1495597.152 2455506.815 0 7037245.918 1866325.338 1964724.623 1525288.007 3996329.594 1672545.863 6834596.906 851709.9336 1929756.868 3820085.448 1038913.554 0 1377622.174 630467.1095 910512.6457 810493.4566 1633792.15 1648810.9 622916.5248 1234342.507 0 1228060.818 987582.7648 1163833.941 3527559.921 2106500.62 2031608.676 1574261.48 0 1927446.822 3694090.216 1751234.432 1155433.709 0 1822346.357 0 1840173.911 1860094.918 0 0 0 0 0 0 2640997.252 2227616.627 526703.3782 1688873.906 0 865161.2889 927241.5723 660390.8233 311658.0369 309270.1099 0 0 2216682.598 1928230.712 360232.4688 325679.8824 379826.2733 1838430.3 5232660.823 2590266.896 2222402.76 1527769.722 2494729.253 1266324.883 0 2594993.091 1695060.403 2551294.996 1221503.241 6325553.534 2430478.303 1975026.322 1474858.613 2584630.535 1209586.496 2759718.932 1550796.633 2748730.588 2685729.274 0 0 0 316622.0542 C00170 5-Methylthioadenosine;Methylthioadenosine;S-Methyl-5-thioadenosine;5-Methylthioadenosine;5-Deoxy-5-(methylthio)adenosine;Thiomethyladenosine;MTA M+H Unique InChIKey=WUUGFSXJNOTRMR-IOSLPCCCSA-N 298.097 36.1 3 298.099_107.1 0 0 0 0 710124.6269 444303.6309 0 318946.4729 3323717.175 11276204.66 15876792.42 12150587.42 55817764.84 7997187.235 4486511.417 12583856.07 3934299.314 0 4509056.874 6126012.321 2250828.613 10736608.63 6391281.382 10134146.83 147376.556 1023863.389 8021063.872 3985558.829 16608306.07 5924464.524 6409293.71 2682322.899 2981556.3 9929948.659 8553619.825 19447858.28 9282017.583 21100548.98 6928020.059 8063366.425 9308543.872 19075354.78 9691393.254 7754348.16 860535.2786 230142.8473 0 0 0 0 0 3332978.16 3297189.884 3303922.171 6340862.655 4380299.388 4241817.835 4382252.623 4717553.114 13372383.82 4302356.835 6759577.877 5567251.96 5482027.474 5887476.003 0 0 7714630.881 5285224.141 8498134.324 4966643.399 0 3280815.831 3284787.322 5575028.269 5831000.932 4277549.759 4819281.044 4021980.661 5337957.789 6185191.468 4196708.131 6338299.089 11404029.72 5180322.314 66096269.69 5656535.064 5041054.438 4805852.665 7784840.473 3953279.018 5944804.26 3954138.597 3952775.971 0 0 0 0 0 0 0 0 8011100.336 3556536.354 50531631.18 3314593.787 6794043.188 1461440.393 3708099.87 2821556.655 17374474.97 880039.4001 5152763.979 5764524.382 2805167.292 797698.8685 1181957.364 6515928.462 7750878.854 5522296.466 0 0 6809529.655 4500053.356 16966470.02 3250181.99 6136906.102 2485893.185 25138665.79 11151771.79 5490039.46 5606170.927 3631926.762 0 20040215.72 2593855.997 2462318.983 5091920.231 3593276.845 0 0 0 0 0 0 0 0 0 0 0 4740301.721 0 0 0 8207347.86 8616413.414 6119970.665 23554052.31 924311.3062 11494134.38 4853737.164 10882954.41 10794990.94 10642865.45 2190872.7 9454264.979 7454303.341 0 0 9456831.741 11782020.02 22854795.51 0 8843017.354 18598017.5 16780768.57 9764250.428 5377355.31 22644921.99 11311728.84 26266217 21460521.95 10325924.78 8129625.843 12138248.01 0 0 0 0 0 1092966.101 C00170 5-Methylthioadenosine;Methylthioadenosine;S-Methyl-5-thioadenosine;5-Methylthioadenosine;5-Deoxy-5-(methylthio)adenosine;Thiomethyladenosine;MTA M+H Unique InChIKey=WUUGFSXJNOTRMR-IOSLPCCCSA-N 298.099 107.1 3 298.1145_45.1 719333.5652 0 0 6693729.389 2028776.479 2066781.933 249415.4465 1272757.228 38330316.2 1365575.772 1372085.358 2479883.706 6531089.216 1186920.483 467923.3744 902533.7249 1109342.939 578297.4538 1854721.44 567326.85 0 3764882.513 400266.8039 23868919.84 1160618.255 1604269.389 5863442.595 1124496.094 273778.3047 0 666785.5328 1444262.32 6663801.717 601774.0459 797182.4571 1794637.281 3475803.84 858179.4447 61779.09482 712770.6817 1180791.444 1065828.572 370458.7471 285498.7192 701726.8155 652469.5129 0 0 0 19914717.64 0 20937139.43 534245.9747 506696.9962 1138089.9 0 30293785.19 1503981.399 1449501.706 1434330.493 716576.1979 0 1379842.89 0 0 0 0 498212.2893 5165405.346 913138.9798 0 0 273582.0629 181660.2467 2438930.62 818112.4533 1236152.069 1454930.994 1760908.036 558616.6112 3514747.701 168925.5798 1641513.003 1780132.046 1936824.982 11617818.34 6639220.779 0 1028045.51 2879617.521 970699.0415 1779668.348 901334.1438 486237.6739 0 0 0 0 0 15791515.57 392309.4769 3499651.25 1238558.036 975063.7943 6758682.286 2011029.284 2513805.001 0 1923438.418 9095782.367 6152261.821 105048.1114 1552676.399 4362458.573 2881910.67 0 2192254.783 864220.1103 1031069.279 0 353352.8273 7487767.392 1965735.363 1119322.55 2794571.572 0 0 3872822.563 2970749.603 3676120.093 904818.6341 5036854.924 5157151.335 7010329.317 4541882.655 0 2420813.924 731474.6707 715784.976 0 1594177.651 1277833.77 0 0 0 0 5381576.763 3073864.065 1793162.939 1822390.894 1459304.11 1932668.965 1671842.172 0 1560292.841 1353222.012 0 0 1707824.885 2248362.671 1805487.544 1643817.907 0 0 0 2879570.41 1435077.943 1530900.509 1536781.686 1575794.339 42947172.28 1797373.239 0 1904398.425 1648522.306 2966352.234 1756095.222 3062425.915 1840057.272 1871353.978 1965696.181 1624809.02 1378096.393 1600660.879 1620462.223 1666746.288 1652684.203 0 0 0 0 C05342 Psicofuranine;Angustmycin C M+H Unique NA 298.1145 45.1 3 298.1462_95.6 0 0 0 0 139943.6113 0 0 119745.2279 285048.8852 919337.5465 555097.8699 859978.0537 386447.6282 599397.5825 363647.7819 0 361372.2908 0 0 0 0 557467.1399 942212.3858 313083.3679 0 0 0 0 120188.2731 0 0 0 298547.0362 0 0 1146350.429 0 73715.11419 0 0 0 242900.076 503022.1727 0 0 0 0 0 0 0 0 0 0 87546.06827 0 0 0 0 1232773.298 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C06171;C06172;C06175;C09340;C09457;C15087;C17077 Codeinone;(5alpha)-78-Didehydro-45-epoxy-3-methoxy-17-methylmorphinan-6-one;Neopinone;Oripavine;(-)-Apoglaziovine;Glaziovine;3-Hydroxyestra-135(10)7-tetraene-1617-dione 16-oxime;Tuduranine M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;NA;NA 298.1462 95.6 3;3;3;3;3;3;3 298.1863_35.6 7955764.57 0 3686079.233 4285190.743 13340139.24 8470478.536 12670999.74 36288715 287148519.6 68867656.26 76063224.44 27914254.45 80233023.54 34742879.12 68310901.83 43297198.5 31808563.46 56877154.15 65408816.01 20870318.81 74362191.06 27089725.09 8431694.551 37906703.08 13665059.27 14679161 199302050.4 47190747.53 57010364.93 4792048.559 85682263.21 54871272.36 169272525.3 101265749.2 13576124.29 76134877.84 53753177.41 26149337.15 11759716.2 36534966.71 42249362.37 82331265.39 53994481.37 36188717.63 9588432.718 10898821.28 4163745.746 4163098.026 8379053.615 8154141.749 8476457.784 9634636.19 12673384.06 11969929.57 34193198.82 25773071.91 50996296.4 23461578.7 12781560.37 66292097.94 16413282.8 20431246.08 20793100.87 29428595 29019728.55 45055427.26 90890336.72 16561931.84 251750134.7 43194120.59 29446200.87 35575957.42 14901561.64 14262613.91 77585218.57 159335172.4 78830544.95 51439940.72 69753288.57 83979900.66 87858595.35 28744341.51 35216066.54 86487576.52 62756271.69 146592785.7 69685425.57 146415084.9 34219752.58 51676360.43 38237572.23 56385207.18 17041430.81 16037310.18 6761561.124 7206731.875 0 0 0 1594131.997 5074518.108 4056788.086 37352412.24 138064006.5 141466791.1 30490046.05 54983235.71 36560140.81 14148486.18 162359198.6 96532791.61 25797385.04 56164813.74 32132197.68 66568252.81 44191198.59 43731923.87 51434045.83 34239204.91 41640598.01 5010272.037 5846324.55 35896786.03 23084076.76 126164657.7 187229961.6 26389605.77 95966216.9 59101895.78 167237073.3 119549186.6 128393095.5 222042261.2 61071828.88 73601349.06 31822048.34 71810752.19 54627315.01 15873036.11 29858283.67 5912388.769 6764908.565 0 1353507.059 0 0 0 0 2469527.925 1786104.282 32811253.96 47794377.93 107122764.2 69800434.46 95553952.06 61812048.49 10693052.2 0 59420257.24 227511019.2 76460647.73 138297499.9 0 0 0 99366920.06 42214421.88 1955541.373 2508537.642 71673556.41 66783394.87 18092424.51 59978353.34 146394987.7 65905320.39 131045024.7 107803682.1 0 83209309.36 28707427.45 116056807.8 91472877.31 65869342.12 109731628.4 118683522.1 3594151.103 4080433.843 0 0 0 0 C16147 Glycosyl-44-diaponeurosporenoate M+2H Unique NA 298.1863 35.6 4 298.2224_27.8 0 0 0 0 0 0 1149110.219 3016857.658 0 0 11888414.73 6890937.381 4543662.269 2529637.556 0 0 4426802.408 0 0 0 5313796.334 0 0 13302493.31 0 0 7134234.625 6419163.137 5050053.034 8239965.068 0 0 0 0 4775148.581 0 0 3086042.079 2731629.248 4033940.985 7644229.964 7220899.991 0 0 0 0 0 0 0 0 0 0 0 0 6120349.723 2066095.118 0 6286836.633 0 3766594.058 5938247.078 5027451.325 6706479.725 7833724.619 5733431.545 9168012.284 13361601.95 4744161.179 9987090.972 7077880.061 7019862.45 9934457.411 0 0 5018253.474 11040394.52 8557370.331 4576559.257 11225433.92 0 0 7682381.492 0 0 4153975.829 0 0 9577320.229 0 0 0 10081242.6 0 0 0 0 0 0 0 0 0 0 4180993.393 6615981.478 7208978.057 7801632.609 8611592.726 8055764.066 9492323.953 0 3578425.108 320375.3904 3818702.348 8780186.782 10863407.59 4984429.015 3061543.152 16658938.25 0 6857434.327 0 0 0 11517333.48 0 0 4394287.443 6034576.239 4945314.581 0 10161790.32 5834907.492 6392262.443 6822226.053 0 1397739.793 0 7382989.345 8874166.838 10903075.96 0 0 0 0 0 0 1599710.227 0 0 0 3865916.097 3737314.54 3340221.475 0 4784833.298 2694964.964 0 1198757.192 6060493.38 0 5142636.505 0 13582595.95 16363212.51 20889498.15 5678246.18 8507145.456 0 3794531.37 18487284.73 0 3185283.496 7130302.623 6403479.483 7636790.473 4886959.564 7417392.928 4970093.972 6178900.284 4681790.695 0 2891438.267 6203459.226 4667676.782 3264676.886 0 0 0 1193989.728 0 0 C10783;C17418 (-)-Sparteine;Sparteine;Genisteine;Genisteine-alkaloid;alpha-Isosparteine M+ACN+Na;M+ACN+Na Multiple NA;NA 298.2224 27.8 4;4 298.2377_11.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3591907.665 0 0 0 0 0 0 0 0 0 0 0 2771203.817 0 0 0 0 0 0 0 0 0 0 0 0 0 645107.6557 627797.6297 0 0 0 0 624064.8769 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 634357.204 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 670490.9659 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 660337.152 0 0 0 0 176622.0447 0 0 0 0 0 0 0 0 0 96230.48761 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C04867;C20388 Juvenile hormone II;Methyl (2E6E)-(10R11S)-1011-epoxy-3711-trimethyltrideca-26-dienoate;12(S)-HHT;(12S5Z8E10E)-12-Hydroxy-5810-heptadecatrienoic acid M+NH4;M+NH4 Multiple NA;NA 298.2377 11.6 4;4 298.2456_19.7 508523.3882 0 0 0 0 0 0 0 247390675.9 0 0 0 0 0 0 54918374.02 0 0 55908092.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22501722.67 0 0 0 0 47520916.67 0 0 0 0 0 0 6224878.309 6318601.331 6421059.275 6433073.519 6344846.505 6480095.084 6450018.924 0 8888474.487 6374390.202 0 6546971.116 7262384.173 8669473.251 10094714.66 0 7989247.2 0 7531652.479 6487336.214 0 6403560.486 9338811.886 6352522.805 6358415.726 0 73899452.76 0 6353450.748 6318340.831 0 0 0 0 60020869.26 0 226113878.2 0 0 6294343.437 29337684.72 6316693.003 0 6301066.72 6322725.773 6336725.721 6349999.479 6676656.626 283328.3638 146077.1319 182390.6533 143349.2086 0 4612807.538 0 0 3074368.409 0 148097.8504 286545.108 0 71581701.37 1169694.944 23755639.6 5479805.408 0 0 265363.0903 135328.4237 0 0 151155.0889 150104.6524 0 0 136451594.7 132521795.7 0 0 0 124393342.8 0 0 4790989.395 2946208.872 0 0 0 2295588.067 0 0 189324.6044 162435.3045 101913.0364 139850.7868 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224532206.9 0 0 21605546.72 0 38214990.53 0 0 0 0 0 0 4102971.782 0 0 0 0 0 0 10541163.29 0 0 0 0 0 70543561.33 0 0 0 0 0 2452067.714 C16782 (-)-Solenopsin A M+2Na-H Unique NA 298.2456 19.7 4 298.274_17.6 1541416.452 44001355.96 3514541.105 1746826.097 82068.10351 0 0 27782.39171 0 0 0 0 0 0 0 0 0 0 0 0 0 0 54659.31599 0 17667.40371 48732.51129 0 0 0 0 0 0 0 0 5041.116285 0 0 0 0 0 0 0 0 0 0 0 20558.33155 1131561.444 44376442.88 45052189.74 1325351.657 2192177.551 967009.8727 964257.8802 957692.9573 903258.23 0 0 904598.489 0 0 984954.3897 0 0 0 0 0 0 991075.3367 0 0 0 1040025.811 838455.5157 0 0 0 926213.4256 0 0 0 0 0 0 0 0 0 0 865706.4242 0 900923.9037 0 0 992660.4949 882237.0152 879658.6666 46883330.29 39447975.09 889993.8884 831221.2508 242449.1375 339327.7911 0 0 0 0 0 221763.9259 0 0 0 0 0 0 0 0 0 0 0 0 186769.0963 236583.3017 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306402.3241 159667.1973 297083.4412 1303186.211 40877807.79 39990994.94 415307.2988 1978210.264 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1908644.128 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7088766.469 0 0 0 0 0 0 2017146.204 42671039.63 2452778.729 C06121;C10136;C11124 3-Ketosphingosine;Cassine;Spiroxamine;KWG4168 M+H;M+H;M+H Multiple NA;NA;NA 298.274 17.6 2;2;2 298.3104_25.1 984084.5196 0 0 0 134632.5273 682585.9256 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 765443.2269 355953.7863 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343415.9769 0 0 0 0 0 0 557893.1033 530841.5403 0 727380.4333 0 595603.9295 0 0 585493.2386 428403.4623 0 0 0 0 0 0 0 0 0 0 634991.1052 328976.169 720992.3984 402124.0224 0 4594649.591 576589.2716 0 0 0 0 0 0 0 0 0 0 0 466290.8768 0 634316.7363 0 0 0 0 0 0 0 820907.4558 530586.4572 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 56738.45749 500281.8212 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 780030.8117 0 0 0 0 0 0 0 502368.974 484482.5215 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 739699.427 1089812.861 0 0 0 0 0 0 0 0 0 0 0 0 0 0 555621.4944 0 0 794903.1118 0 0 0 0 C11285 Tridemorph;26-Dimethyl-4-tridecylmorpholine M+H Unique InChIKey=YTOPFCCWCSOHFV-UHFFFAOYNA-N 298.3104 25.1 3 298.5628_86.1 0 0 0 0 139174.3479 0 4459310.743 528465.4186 184730.6269 0 560864.7911 1676825.465 689328.4834 170259.8131 691017.9458 0 206879.0967 0 0 0 1783518.383 0 435974.0424 0 0 0 0 1759652.275 168765.9746 217804.4291 0 0 338909.3128 1102118.31 0 665117.8496 2381222.484 1902930.594 3446493.581 0 0 1081142.156 1582889.825 0 0 516502.0493 0 0 0 0 0 0 0 0 1980481.244 0 0 0 0 541005.4035 0 1751611.438 0 0 0 0 0 0 515689.0072 781574.7841 0 0 0 0 638759.1913 0 0 0 0 0 0 0 469147.8341 546003.6112 0 704752.1844 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 410559.2191 2174613.168 862681.2909 0 0 0 0 651329.6968 0 0 169838.6542 0 0 0 0 0 0 0 0 0 0 0 0 0 0 728016.9602 636135.6842 0 0 0 214727.2596 0 531609.2201 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2187410.226 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156913.5085 0 0 1592240.976 0 0 0 0 0 0 0 - - - - - 298.5628 86.1 4 298.7975_57.9 0 3746356.079 3201238.113 3225906.829 0 2256314.457 0 0 0 0 0 2246030.483 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3456277.031 4221948.774 5337840.49 4261239.129 3634829.612 4017480.721 0 1497047.39 974511.1239 4847306.809 3036737.83 5425559.871 5050626.706 2064219.852 0 0 0 0 0 0 0 0 6238156.221 0 1559963.01 0 2809903.289 4044355.028 1668329.957 0 0 5115287.928 2507182.882 0 0 2185137.064 0 0 0 5762703.832 0 0 1829243.513 0 0 3187909.967 0 3628082.464 5844845.9 3535793.261 4788764.438 5755487.743 4686477.927 4598658.098 0 3142192.374 0 0 0 0 0 0 0 0 44860.2818 7148302.717 0 0 2719153.051 268356.5673 2301212.677 3867221.913 0 0 1059740.885 1047863.393 0 0 8342170.254 0 5836270.599 0 0 0 0 0 0 0 0 0 0 0 0 0 2907950.439 0 4531020.86 4811353.011 5556327.304 4338787.49 4054906.837 3879310.235 2031714.979 1377243.406 0 0 3308071.894 3605163.482 0 0 0 0 5331204.677 1575124.693 0 0 0 0 0 0 0 1551007.643 0 0 0 0 0 0 0 4890786.002 0 8510384.222 3119707.008 2553165.578 5596010.908 0 0 2619503.274 0 5587450.699 1117051.383 4177655.13 4260722.149 4782229.674 0 - - - - - 298.7975 57.9 4 298.862_72.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 685040.8981 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166675.7356 0 0 317524.4848 0 0 0 0 0 0 527787.7757 0 0 0 0 0 0 187718.3094 0 0 287692.17 0 0 1097413.226 1078247.41 0 0 0 0 0 0 0 0 0 0 0 0 485940.461 0 0 0 0 0 500203.2118 0 0 0 289258.4227 0 298053.6855 346069.0086 0 0 0 387917.4483 249339.3312 0 0 0 0 0 0 273269.0393 0 0 547528.7925 297309.1207 0 399315.4095 304229.4936 451923.6119 0 0 0 0 0 0 318262.9715 725684.9738 0 429654.4012 256854.4426 805441.4306 0 195319.9407 628484.5697 0 310839.8873 326224.9632 380215.1734 955380.8096 0 0 0 0 622331.5753 408055.6237 347283.59 0 0 0 238691.1231 0 0 375230.3301 335839.1075 379992.6487 0 312927.7657 664610.0248 251594.2405 0 752394.9821 481480.0718 277820.4544 495899.0092 0 0 3220958.213 0 - - - - - 298.862 72.5 4 298.8622_17.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 35181.10944 0 0 135296.0972 0 0 0 0 302521.8725 0 0 254295.617 394262.361 169792.62 158242.1521 162995.476 206335.3922 0 218174.3637 0 181938.9236 276649.4804 244191.9186 0 152163.5339 196836.0328 0 0 241857.7729 0 0 218201.0882 48655.74424 0 157620.8065 114283.9272 193161.4085 106470.036 66570.90439 0 0 0 0 0 0 226631.9412 0 140222.7602 0 244515.6372 0 0 148005.7627 0 0 0 0 0 157106.0372 0 0 0 156656.2239 0 173098.2658 198478.6707 0 0 0 180118.8911 0 0 0 0 0 281130.6511 0 0 0 0 136198.5667 140848.4242 0 114443.4744 86657.98921 130430.8777 0 0 0 696451.0489 0 0 96170.50811 101378.4172 0 0 406135.6089 137804.8541 0 0 108622.0619 212111.2111 0 139694.8118 101348.6315 151654.3293 0 0 0 0 132547.3977 130024.2082 140062.5502 0 0 0 132664.822 302013.8008 0 154713.088 187347.2942 177932.1599 0 151621.6797 278783.5593 99365.02074 0 131612.5861 165361.4635 140189.9985 109432.0029 0 0 0 0 - - - - - 298.8622 17.5 4 298.8797_19.3 455066.9428 1286194.66 107346.8334 79792.753 69421.46198 49019.20607 298086.9293 0 405892.1497 2361261.884 0 16100.66119 0 0 0 0 0 0 0 0 0 0 24573.8799 0 7263.584815 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 836262.2681 0 0 0 0 102286.6262 133776.9269 136064.951 0 413212.4066 0 0 986510.7085 149041.988 523932.9258 0 0 0 1609688.681 0 0 0 118714.6276 0 0 112871.8205 84395.98721 90930.82257 157726.6139 117090.2395 114294.0205 1752288.104 114355.1071 0 112247.1883 0 0 140657.6331 188493.626 0 0 194139.6939 124164.2432 87288.56816 140880.4702 1176749.672 106494.7206 165619.9815 151746.7204 151812.3957 0 117749.8603 178841.0782 208366.0848 161367.4975 151514.9173 0 178439.0085 1082566.5 160697.2824 191472.8863 148846.0411 0 158362.515 160500.2671 176185.9525 485115.0043 171527.6758 163459.6728 0 153955.7279 152430.8114 178713.5588 160987.0855 139970.7293 1745127.827 171588.3239 137614.1722 0 148931.9288 142447.8561 131805.3989 0 0 152441.7063 170492.8462 176641.3575 0 165852.7276 168266.4827 183046.0794 0 155960.7443 177769.5197 0 168287.1829 152568.8129 153963.1727 163149.5326 163931.42 132489.5957 146241.1982 169297.8531 183019.1084 150902.1663 155684.3044 183940.1062 168858.1692 121664.6046 150745.9209 0 0 209769.3206 0 0 138168.5168 173457.3123 0 190479.2083 701756.4655 157455.0861 0 160901.8748 186822.8524 204943.4267 212981.7411 2896730.916 177113.6683 203896.4759 0 1044914.687 174065.8192 0 0 247492.498 0 0 190366.8959 0 162388.3323 179406.331 177899.6785 204640.5018 188243.7647 182158.5184 153962.7701 222822.3697 C18677 Chlorethoxyfos M+H-2H2O Unique NA 298.8797 19.3 4 298.9154_49 0 2675368.482 0 0 2339228.756 0 376617.2162 484282.6559 0 0 0 0 0 0 0 0 0 506963.0499 0 0 0 1507761.708 582857.8007 636527.6321 879114.6903 838002.2763 0 0 0 0 0 967234.9543 1592516.361 295126.2539 0 0 0 1512789.086 0 981235.3892 549566.2756 973704.125 2814937.985 915808.7954 1323880.234 776336.3105 0 0 0 0 0 0 1024754.582 967258.266 1285537.776 0 532771.9935 0 0 0 0 0 0 0 1611897.918 0 0 0 0 1012347.219 0 1914026.803 0 0 0 375375.9325 875526.1424 0 0 0 0 1277865.708 0 1990892.301 0 4511108.312 1614007.378 0 0 1798047.69 0 2529313.083 629244.5024 572688.8602 0 0 0 0 0 0 386688.5219 153671.5931 373750.6801 203251.6612 3125172.906 1291214.458 844033.7892 1295385.072 2754597.567 2526803.711 2612922.853 0 1118922.807 1145003.664 131801.8939 0 709991.0577 2906027.474 0 0 0 0 0 0 161325.4503 3080429.89 0 0 0 1549767.628 742317.6528 0 3430426.92 0 530625.9954 2036379.796 0 1510776.461 3020646.565 2116881.168 537328.0943 379363.3579 0 0 0 0 0 0 632691.7129 503842.9638 791012.3186 0 1463222.762 1760163.02 948685.5443 886343.821 2873328.207 0 0 1257924.308 1484037.749 1425326.994 1118153.717 0 0 911514.8913 1569425.836 0 0 826982.0079 811541.9924 0 0 764477.2135 1967805.529 0 1143609.487 728529.2262 1173980.197 1325385.974 1170577.896 4791597.854 754218.691 911699.2966 1919863.599 870371.4334 735720.0497 0 0 0 0 C17103 Costatol M+H-2H2O Unique NA 298.9154 49 4 298.9247_66.5 815135.8503 0 1483927.284 1128697.254 2115243.887 2606762.447 2346469.588 2322752.072 3736629.072 5069098.856 4807116.922 4691644.763 2619435.039 4305322.965 2012984.025 3234200.579 2220698.325 1255265.38 3474101.733 4782544.635 4975573.263 3648976.245 1782472.664 4241307.333 2712688.318 1988930.197 2165513.475 5652557.834 3426464.084 2328066.995 3775753.465 2903447.487 2629662.502 2990873.343 2176551.663 4260954.644 3872762.142 3402849.69 2772745.417 4977156.106 3605826.471 3126087.643 4714133.367 3387916.449 1794451.644 2640783.343 1345736.44 1662471.433 0 1581936.898 1019331.541 1609797.809 1790249.517 1951603.836 3051566.66 3796116.508 3970242.818 2804169.857 2575748.501 7208503.977 3514285.034 2990437.56 2343934.729 3938829.139 1963347.326 1342593.957 3662712.973 4871374.035 4349700.659 4455690.036 1640138.61 3308888.244 2227597.312 1881387.151 3404531.818 4282746.614 1681201.858 4068396.862 3077657.713 2181897.975 3787825.098 2744760.271 4144405.302 2011048.475 2535487.394 3844918.131 3227977.08 1688811.95 2391543.395 5145080.792 2498457.976 3727250.896 2415672.165 2116223.031 1775823.27 1380559.021 0 0 2326713.99 2436081.355 2038777.696 1894737.798 3728727.535 1571114.999 2544404.786 1822003.496 4483413.085 1793243.692 3432177.61 3731189.53 863090.6544 5040692.39 1971267.79 4337288.081 3243115.339 3253064.636 3226474.699 3016802.24 4094867.741 2732898.571 1715437.957 1930859.538 4109340.091 857916.7202 2221291.337 3713213.617 2587854.557 2069429.432 5010029.222 3708286.868 3210276.39 1370108.209 4038084.169 1885516.258 5937046.124 3485041.308 3653818.241 2639928.209 4796190.887 1671962.166 2963964.561 3507441.715 2063041.649 1506256.714 0 0 2185480.244 1411921.31 1976814.702 1964140.467 2980109.246 2132332.294 2487903.373 3936217.976 3555324.58 2200700.155 1007017.666 1187647.246 2339954.297 3901006.161 2914711.034 4957113.455 3496509.912 3320585.653 6260238.671 2999637.027 1859611.549 1401500.281 1766784.418 2503964.23 2792719.312 4289956.875 2412007.882 4266021.032 4184146.094 4311239.85 3265556.164 2053120.168 2862405.319 3618297.199 3721597.665 2506688.189 3217152.58 4543118.161 4053235.48 3019611.618 2501321.678 1715293.681 1951391.825 0 2753031.659 - - - - - 298.9247 66.5 4 298.9703_105.4 0 0 0 0 570815.8459 667651.6661 367717.8241 0 0 1046880.418 262707.878 611948.3197 1370825.396 0 0 0 0 0 0 67131.2871 799587.2579 0 289529.887 0 0 0 0 368084.0227 1388272.244 0 0 299778.6594 520149.0459 298002.2374 425949.1372 0 218434.2344 0 435628.9855 1254189.005 0 707967.2539 0 441249.7741 0 0 0 0 0 0 0 0 0 0 500467.8317 335187.7036 0 0 352090.1848 0 0 0 0 0 0 0 0 0 322486.9972 275263.2777 339174.3521 737776.0239 0 237439.0471 268692.4992 477050.0397 0 715782.7723 312492.0917 416432.3375 277354.2552 0 805065.1171 515097.6548 0 561793.2621 488824.0379 256028.2666 346358.1647 462095.2563 550567.884 433402.6735 356790.2045 289486.9347 184956.5026 0 0 0 210233.8497 221058.4793 174342.152 177284.5496 569519.0312 172292.1146 0 251088.9827 0 354413.6464 301108.3537 1827598.627 0 330635.9886 361690.1224 317751.7578 314112.5943 257157.1861 212174.3667 380164.523 419931.8558 353392.484 350113.0411 419606.9966 1034114.436 292297.6661 0 784175.845 282744.2448 481278.725 1083893.324 0 704088.6411 305041.0629 411464.5379 175726.7371 1288450.812 817690.9492 1399577.032 0 599320.1586 0 257660.5173 256504.8453 306223.4208 250525.6466 0 0 464246.6195 464078.5287 0 385338.8415 1187762.848 2136785.274 536265.4597 0 0 315484.3797 49408.67221 0 0 664461.1832 240462.3786 410964.2417 1018516.744 173377.7936 0 295313.1089 696159.5843 0 918913.7349 549497.0867 610213.5368 359679.4516 513502.8041 152218.5945 228151.2578 648241.0684 150667.7012 478671.4128 601601.7144 0 465747.1784 1963815.354 441461.3042 441039.4984 738575.1223 350916.4402 475388.7197 122584.4602 144839.6858 0 644930.5149 C18458 Diclomezine M+2Na-H Unique NA 298.9703 105.4 4 298.9877_71.7 0 0 0 0 3223943.923 2769684.388 0 0 7817403.954 0 0 505014.9814 1604173.879 0 114887.3582 0 0 0 1017815.663 0 0 0 516920.269 453473.8934 808415.4944 123934.4331 2118482.458 3431597.301 0 1127861.567 507900.7162 1479618.621 1408011.384 529446.1413 1519352.401 1493507.704 1903034.813 918638.9557 0 1711618.234 261095.2982 1257006.415 731173.9258 954792.4989 0 379681.0838 1278243.749 0 0 0 0 0 0 0 0 0 0 301467.0524 808937.9185 2461450.745 0 512921.9231 576120.854 192110.6629 0 0 198922.099 1482208.434 4503133.075 2825086.628 0 3295215.126 0 0 4580743.704 2092846.844 475106.612 587625.0127 974164.7422 3794941.376 787833.0198 558279.614 1267444.022 1483822.087 1004242.496 4152709.944 2556243.318 2827900.991 1569047.096 3799043.979 845119.1062 3185472.617 694791.0414 562834.3361 0 0 0 0 0 0 574293.4286 576775.1876 2289940.661 1383954.78 1412716.969 727633.9598 859559.0019 689941.8799 842613.712 11708682.83 909122.2525 668279.4064 1092474.085 708687.1221 1544684.367 1060780.149 736441.0086 1058946.182 789407.2262 1003066.85 707637.0055 719183.7385 751623.2855 973970.3652 1185737.959 1105615.817 892511.0414 1706596.662 1430515.222 974605.5915 1584175.424 1292156.563 1646877.59 1636460.485 2566909.728 929088.5505 1059655.937 975005.7494 637488.6963 1576873.788 981539.3509 949108.795 0 0 0 0 0 0 0 0 0 279945.4998 1598206.733 2446512.736 1334849.987 1149204.546 64060.52948 0 134447.5338 2153621.814 1612293.12 1007220.225 2953714.109 0 0 2651077.067 0 0 0 0 509207.1301 202110.1415 0 3217837.439 3055738.228 1733093.786 989058.3763 344615.3269 0 3466058.914 3124904.98 2522080.15 1029172.85 4362441.054 4440110.213 1020132.879 1146257.49 0 0 0 0 C03175 Shikimate 3-phosphate;Shikimate 5-phosphate M+2Na-H Unique NA 298.9877 71.7 4 298.9945_194.7 0 0 0 458865.3684 5775275.856 6342045.722 825188.1035 195065.2114 2104255.648 3408745.271 4179845.631 1641787.607 2245498.454 3346069.463 1472615.615 3503666.79 2181758.061 650538.0261 2089807.79 1563296.844 3920904.528 3113874.973 4139483.81 1744685.43 5774111.871 6676722.384 1149349.028 3154675.612 3265170.723 2200783.203 2398083.452 2772549.775 2645439.115 1933056.312 4165035.998 3462673.006 2850895.882 2364614.223 1818349.735 3671614.994 2528020.163 3434944.238 3878785.548 3940146.25 6042486.617 6543391.231 732663.5167 0 0 1216591.864 4077680.246 3772346.752 2240903.411 1988321.571 3025728.348 1470356.335 1840768.401 799077.5602 778562.49 2085769.255 1972460.19 1524131.233 4006207.721 1250013.94 2009294.987 0 1566181.975 2872989.833 1932206.949 2280890.274 1859208.805 3066391.724 3230364.787 2558533.883 3926372.688 4786380.95 2994543.187 1226744.169 2777409.877 2681037.832 1242277.31 1715866.169 3959154.796 1606978.76 3110063.189 2320517.417 3022230.21 3064059.485 4250885.399 5903673.395 3971350.506 4749357.047 7870095.753 5905522.191 3492535.355 3529264.261 1521202.395 467524.3916 591662.1126 621531.7435 2428967.681 2434421.103 2625218.074 799171.569 2559146.625 2850110.05 2098052.633 2372856.761 4709541.038 3113791.682 2806929.506 2497009.586 3865154.52 3964364.8 2291803.926 2907960.669 2363450.049 4763216.42 5093499.823 3985255.878 2371024.13 2318716.089 4661931.633 3000878.83 3589088.989 4119727.746 3859711.378 3996466.482 4235454.996 3680973.987 5547042.81 2670177.338 3444494.853 2310036.681 4612263.874 3555570.877 3387905.636 3795758.909 5614809.485 5662376.095 6651338.079 5598021.27 637659.1541 666258.7812 297495.7775 700911.2717 242833.2812 235173.6281 1748760.343 1707965.737 3725600.925 0 2265627.983 1838282.685 2859171.04 4758808.536 3764644.236 3158812.601 2256113.312 3323538.968 5055806.792 4340785.657 2783805.734 1951155.924 1859006.785 4208508.509 4225381.601 1813791.137 1836585.734 2554462.877 4638095.08 2825931.488 2656227.924 4071786.215 5140216.66 5116759.118 4765291.893 4177824.61 4651376.759 6121282.766 3568737.272 4721103.677 3459783.265 4512716.469 3900576.198 4883580.883 5119893.277 286421.9546 260447.0356 726989.9127 1544976.349 C18378 Menadione sodium bisulfite M+Na Unique NA 298.9945 194.7 4 299.0094_15.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 39547.2746 0 0 0 0 0 0 0 0 0 51191.60628 0 120112.1065 0 0 0 65533.6736 0 0 0 118653.6504 0 0 133513.9302 0 132547.261 0 0 0 0 0 0 0 0 0 0 0 0 0 212656.9681 0 0 0 0 101670.0935 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 97829.35665 90833.51218 0 0 0 0 60261.81621 0 0 62548.43236 0 0 0 0 0 0 0 0 0 163310.4282 139683.847 0 0 0 0 0 0 0 0 64399.88081 68303.72434 70413.78358 0 67243.3143 0 0 0 0 106262.8011 105075.8343 121462.2456 69597.12983 102332.9912 121444.9347 119265.6318 126085.1936 108244.1982 99303.81639 132879.9586 92895.50566 153732.5839 130871.4255 126901.1455 94163.41265 0 0 0 57782.43561 0 0 0 0 0 0 0 0 54115.72372 47257.26475 0 80520.15313 0 0 0 89456.29923 107758.7861 22062.65152 0 93623.5761 0 0 110371.4109 0 62286.3614 0 0 0 105285.762 92166.69556 78510.82105 116439.706 104572.9651 114636.9694 98619.95538 216469.1441 86513.46176 121052.6509 105073.5553 121010.8217 105505.1102 127089.6592 119214.7166 55883.26261 46998.63785 0 0 66889.44415 C07643;C07645;C08275;C16553;C16556 4-Hydroxycyclophosphamide;Aldophosphamide;L-Djenkolic acid;Djenkolic acid;4-Hydroxyifosfamide;Aldoifosfamide M+Na;M+Na;M+2Na-H;M+Na;M+Na Multiple InChIKey=RANONBLIHMVXAJ-UHFFFAOYSA-N;InChIKey=QMGUSPDJTPDFSF-UHFFFAOYNA-N;NA;InChIKey=JHUJMHKRHQPBRG-UHFFFAOYSA-N;InChIKey=IPTJZZUYNOWWHM-UHFFFAOYSA-N 299.0094 15.8 4;4;4;4;4 299.0127_129.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1075324.926 386922.8868 1381986.026 1630573.736 1134180.754 0 1597121.363 0 981776.3516 0 0 0 0 0 341971.3671 0 0 0 139143.8171 0 0 0 1925861.057 0 0 108322.1466 0 0 1582949.389 703300.7774 0 0 0 0 0 729448.9548 542062.4745 1226288.537 983502.6808 948266.7548 0 1283660.706 1042019.927 0 0 967247.709 739098.19 0 0 0 0 0 0 0 0 0 0 3588904.718 554392.6653 442800.8212 0 0 0 637811.7298 589761.8083 0 0 0 0 0 0 0 0 1108237.216 0 0 668563.9218 806196.9163 1080751.172 1103798.664 398826.7533 0 0 0 0 461358.8132 449077.6703 296189.2061 0 0 0 0 0 0 460410.4467 96296.13147 1613733.172 1170558.392 0 1346514.69 879101.5793 796304.5133 946240.4152 252766.7393 1182293.762 1361957.994 279952.6198 0 1412517.021 790439.8047 2835158.765 2288155.552 457136.436 0 755022.6855 2902961.175 2154845.985 792868.8386 2066021.293 276517.2584 679782.1614 584554.664 1179116.249 728517.2979 1058879.853 506324.1379 559049.9645 554108.5582 0 0 0 0 0 0 267714.849 261506.6781 1161598.002 0 455321.9109 330455.4139 0 1206919.653 1456881.018 0 1415192.057 1332500.631 1392811.686 2014353.275 0 0 0 2183589.244 763513.4245 231410.7481 244260.1659 1170208.907 3331734.464 1330547.211 549745.6024 1399790.653 1012278.519 1338991.588 1463789.85 237439.2624 819462.6256 1414473.431 1808530.592 233438.4489 1059168.365 698570.6847 1218918.639 832583.083 677170.8235 0 0 0 0 C00345;C04234;C08275 6-Phospho-D-gluconate;2-Carboxy-D-arabinitol 1-phosphate;2-Carboxyarabinitol 1-phosphate;L-Djenkolic acid;Djenkolic acid M+Na;M+Na;M+2Na-H Multiple InChIKey=BIRSGZKFKXLSJQ-SQOUGZDYSA-N;NA;NA 299.0127 129.5 4;4;4 299.0201_69.3 776774.7997 395698.5081 348694.1269 165938.961 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 539633.0451 469334.0163 724403.4249 609556.7572 458168.2613 950439.2867 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192044.0532 320919.456 792579.8773 443072.6913 363059.2619 459882.5159 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 461839.7924 1459540.389 810408.3603 555888.649 70499.14169 680489.441 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261823.1227 297630.6954 847807.1122 1653291.559 C04485;C04606;C15627 5-(4-Acetoxybut-1-ynyl)-22-bithiophene;5-(34-Diacetoxybut-1-ynyl)-22-bithiophene;GW 9662;2-Chloro-5-nitrobenzanilide M+Na;M+H-2H2O;M+Na Multiple InChIKey=KHPAKGUGOFYJNA-UHFFFAOYSA-N;NA;NA 299.0201 69.3 4;4;4 299.042_64.1 4112976.902 2480211.958 2834407.301 2728726.618 8288956.6 7714040.066 4966624.48 3960943.859 4936541.742 6054578.421 5030292.361 5024550.353 4811299.458 8337594.87 4157979.118 5069042.696 6207507.88 4951179.532 4865255.521 4602231.44 4978749.856 7014040.808 5334172.492 6394808.286 7690232.724 7418541.524 4102743.934 4526510.405 6128873.731 5638837.468 4596182.309 4933472.428 5099006.663 4887381.363 4796363.663 5091401.76 5075782.135 5273592.401 4334618.264 5160207.24 5180453.63 6362390.212 5833251.38 5415988.487 6637733.3 8585525.035 2803461.019 2736061.349 2088008.655 2960250.611 7601456.121 7285486.709 6578225.506 7586194.669 4178950.598 4462367.933 3959447.639 3715455.594 5803473.357 6688044.586 3864597.517 4251578.458 5989479.729 5401488.037 4986452.485 4530768.731 3121240.42 5093019.1 3493378.084 4465595.262 4172028.254 5369567.792 5880857.663 6546013.91 4143269.832 4897683.027 4892955.526 3982254.125 4067765.025 4137162.128 4729633.387 6399882.993 5108775.658 5014085.113 5535855.997 2562035.714 3852988.424 4147959.628 5271819.015 5909230.283 5141670.501 5705860.543 7348793.628 8296834.019 7612114.23 7972416.576 2412025.452 2327241.791 4749730.391 4572138.688 6733248.676 5565915.059 4786552.422 3677559.338 3813777.382 4662196.751 4462553.098 5638950.067 5192908.952 4268692.307 3956939.691 3571853.841 6559933.476 4342796.834 4721800.021 4700299.37 4313094.433 4539801.604 5440987.088 4854006.186 5915832.774 6189683.863 5628031.201 4491334.568 4303392.1 4965988.613 4421087.557 5867200.349 7153224.911 4077250.929 6447430.729 4265282.13 5277724.952 6193896.836 6841479.121 5424519.006 5262585.763 5619366.885 6282857.027 8606805.964 8712958.8 8401256.589 3256161.277 3322437.363 1438602.291 1957122.933 1876995.863 2162748.005 4851380.107 5194408.291 5367961.458 4532107.308 4389327.548 4225724.796 6052792.671 5621763.106 5105970.753 6315448.826 3858154.722 4896422.766 6428186.499 6634258.765 6163255.567 5887222.766 5313547.67 5930820.235 5720347.953 4691645.083 4818999.866 6099049.803 6342359.846 5765503.479 4391173.29 5141161.977 8615431.51 7200885.577 6792386.242 5164091.692 6982681.223 6177809.657 7158826.939 6171864.045 4886838.722 5630973.659 5587978.263 5585909.281 5920453.958 2063352.442 2230934.718 2020240.62 3459606.516 C07995 Magnesium salicylate;Magnesium salicylate anhydrous M+H Unique InChIKey=MQHWFIOJQSCFNM-UHFFFAOYSA-L 299.042 64.1 3 299.054_43.2 288863.9496 984927.2227 300705.367 335540.1396 389464.9949 298204.6656 0 0 0 2161992.668 0 0 0 0 0 0 0 0 0 0 1840831.371 0 1350320.363 0 309662.9339 471549.8942 0 0 0 0 0 4588025.411 1186270.515 3501366.946 0 7757211.147 0 0 0 1562737.515 0 0 812153.2547 3112698.992 644178.8827 0 309586.9023 543361.8634 1139530.886 0 0 0 0 0 2151156.564 3715404.257 0 0 1249873.572 0 0 0 0 0 0 0 0 0 4521589.834 0 0 1071958.566 0 0 941166.209 2313636.033 2936833.181 3837020.483 0 2512422.572 0 7549009.846 0 2338678.443 415785.8677 1739296.062 0 2393038.389 0 0 1202705.277 887379.9213 0 0 0 0 0 934800.6667 238273.8608 0 0 0 0 3777915.585 0 0 725912.7959 736695.2277 0 0 781588.5788 0 813802.7619 1263628.928 1376162.949 0 0 1143165.988 1167604.323 669797.2857 0 0 2974086.066 0 2235256.34 986113.9094 780710.696 2980886.594 1487223.93 1556584.69 986394.9073 0 1207170.657 738504.427 11091820.37 1182109.978 1165314.85 495708.999 620429.6552 0 167656.1535 170217.6666 0 0 0 1514835.438 0 0 0 0 3620136.039 1623279.753 3858798.791 2250685.284 408556.3329 2828473.63 7153558.397 0 1090565.533 1994000.386 383880.213 2415609.093 0 0 0 4109689.481 1003959.292 0 0 2096079.002 323573.6969 0 749965.2843 6998332.332 0 2345702.393 0 888090.1489 0 0 0 0 0 0 1084178.625 0 0 0 0 0 0 C10202;C10467;C16226;C19587;C19727 Bowdichione;Irilone;27-Dihydroxy-45-methylenedioxyisoflavone;DMI;Aflatoxin P1;AFP1;5-Hydroxypseudobaptigenin;57-Dihydroxy-34-methylenedioxyisoflavone M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=NUGRQNBDTZWXTP-UHFFFAOYSA-N;NA;NA;NA 299.054 43.2 3;3;3;3;3 299.0559_122.9 3240897.261 4053087.043 4708070.916 4683535.674 832408.0182 915550.585 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1207649.294 852693.6471 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 781594.6422 572161.764 1364775.813 886282.7936 4575749.725 4483309.017 4585897.418 2296791.067 5804951.196 5590142.409 0 0 0 0 0 0 0 0 0 0 1244782.967 0 0 0 0 0 0 0 0 553601.9548 0 0 0 1469840.51 669582.725 574358.1222 0 795323.8309 0 834806.9183 0 935630.566 1172053.172 764417.3979 0 0 0 0 0 639221.1105 860294.1993 1043932.757 5722587.477 5271651.968 2103124.349 2942610.947 4928116.915 4847845.904 0 0 0 336642.7538 0 0 555823.8097 582089.0798 0 1590685.868 1309165.92 0 1848919.105 1408942.91 226909.6387 0 0 1009138.423 1668023.414 1313049.756 0 0 307520.2343 0 1047903.101 1582686.797 0 1434421.039 1767990.096 1017856.675 952405.4225 0 1913999.017 0 1292686.137 541514.0624 565145.6497 411115.2171 1286426.271 0 1248766.3 1332336.19 4979641.405 5253717.6 3881847.03 4021697.788 4724233.15 4762532.233 0 0 1535554.41 0 903271.2227 422272.2516 1388987.709 1072866.16 0 0 0 1401577.582 1360915.96 1370518.149 1507222.467 0 0 1459923.269 1064868.999 0 0 1762116.917 1395124.563 1554875.838 478889.998 1752953.047 2167413.081 1358154.81 972151.3319 652169.9972 0 991208.5957 1169773.203 1133964.108 1084286.109 997540.9731 1104849.506 1385617.299 1103564.424 4300951.695 4327309.497 3030447.394 10046310.39 C10202;C10467;C16226;C19587;C19727 Bowdichione;Irilone;27-Dihydroxy-45-methylenedioxyisoflavone;DMI;Aflatoxin P1;AFP1;5-Hydroxypseudobaptigenin;57-Dihydroxy-34-methylenedioxyisoflavone M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=NUGRQNBDTZWXTP-UHFFFAOYSA-N;NA;NA;NA 299.0559 122.9 3;3;3;3;3 299.0616_25.4 653314.1268 0 0 200548.4477 1920708.544 1929108.544 2532126.578 0 0 0 0 0 0 0 1742917.407 0 0 0 0 0 0 0 1110441.896 0 2395097.078 2897409.93 0 0 0 2407722.042 0 0 551889.1622 0 0 1242274.434 994031.964 0 763543.3994 0 0 0 0 0 0 0 665405.9533 0 1340090.148 0 0 0 652537.4861 655239.0122 0 6221084.497 1176433.37 0 0 2584516.494 0 0 0 1463472.559 0 0 3262214.377 1566204.989 1017864.555 1278442.574 0 0 3470226.604 5107381.393 421297.684 1382395.943 0 0 0 0 0 0 0 1912361.727 364555.0642 1330671.419 598694.5969 971405.4408 1013813.257 1242866.644 932262.7122 759210.44 1349493.13 2902745.79 1251305.087 1753425.573 2472923.666 0 92411.02438 139060.7674 620016.9213 1359488.848 0 0 0 2288139.84 0 0 160029.3484 820971.9466 0 0 5350221.103 0 0 792024.238 1116101.32 0 756693.1193 1289279.081 3294478.622 5157830.248 0 1179505.465 1336748.208 671245.2332 1022239.667 0 1943624.823 1479809.257 1315759.813 1051945.697 1040287.179 2332086.644 1247588.869 986157.6118 1344853.782 1935146.392 1377069.298 1485408.047 1136907.969 1745529.984 0 1113110.903 1745143.078 0 0 0 371652.0223 1069469.634 0 2504167.254 2117416.096 0 580636.9545 720593.1622 2187261.22 2276385.701 0 2955068.928 451992.5412 533582.8588 773591.5819 0 0 1306846.083 517689.4809 4260044.481 4646386.073 0 0 624742.8731 730211.8915 4709562.314 2013479.535 2324638.893 1596757.344 0 2445905.653 2115290.695 655009.1643 1740991.224 466024.5037 1224074.278 1148482.782 990143.1628 1067641.919 171492.6459 0 1325773.559 904404.5091 C11030;C18757 Quinalphos;Phoxim M+H;M+H Multiple NA;NA 299.0616 25.4 3;3 299.0794_27.1 0 0 0 0 999410.6883 778656.0153 0 0 0 0 0 3437654.07 0 0 573809.7806 0 4554658.262 866174.5601 0 1675486.495 0 0 1544683.993 0 528507.0241 526842.6283 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 944534.0943 0 0 0 0 0 0 0 0 0 325300.009 380863.7002 0 0 0 0 0 1954629.932 0 0 0 0 0 0 0 0 0 614308.7814 0 0 1012276.978 2061828.799 0 0 0 0 0 0 5311139.572 0 0 0 0 0 0 0 0 1211476.847 0 0 446304.2345 1462178.626 0 0 0 0 0 0 755421.165 471312.5536 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1131400.793 1719845.458 0 0 0 0 0 0 0 0 0 0 2245979.096 0 0 0 0 0 0 0 1102830.488 628931.5164 0 0 0 0 0 0 0 755206.0343 0 373057.4494 1365033.094 0 0 0 0 0 3849097.042 1664781.806 0 0 0 0 0 0 0 1681395.223 1632484.586 0 0 0 0 0 0 0 0 0 0 1163064.36 0 1253054.473 0 0 0 76361.4627 153661.2387 0 0 0 0 C19787 5-S-Methyl-5-thioinosine;5-Deoxy-5-methylthioinosine;S-Methyl-5-thioinosine M+H Unique NA 299.0794 27.1 3 299.1035_96.9 0 0 0 0 588911.9724 0 0 16425.64296 475199.848 549128.1252 1172739.084 1435173.208 6203841.896 487842.4163 0 1219315.372 385126.0707 0 295634.6835 395494.6949 101226.4836 895395.4549 669983.3459 490634.0907 0 0 611625.1874 431954.442 1369571.799 261405.9246 546192.2097 0 0 711266.8025 467470.9704 1275418.804 694160.9012 2286957.655 0 407782.3127 580884.2129 2071720.643 692078.6756 511789.819 0 0 0 0 0 0 976404.7204 0 0 0 449243.7541 0 0 0 0 944734.3278 0 445204.559 0 0 511620.9831 0 0 550106.412 0 517040.324 380530.0203 0 0 0 431403.5273 0 0 423910.1228 0 512305.0754 431796.2802 0 453882.7155 907097.2008 927591.9487 5853966.412 443282.0604 424600.2812 0 544411.0247 0 487063.1178 0 0 0 0 0 0 0 0 0 0 302607.8831 0 5898752.922 0 325132.6555 0 119136.7576 0 1897369.062 0 259877.7971 439654.8089 139248.5751 0 17519.97649 134391.6927 548362.2504 238549.371 0 0 556620.6003 267662.2978 1971590.584 517506.1837 467749.4085 0 2475525.92 865540.779 215261.8664 200670.957 0 0 1742009.614 115882.0473 161147.5307 328295.8959 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255600.0556 344790.8257 0 2174075.807 0 934576.8027 0 741885.5714 0 105328.2407 0 0 303023.5246 0 0 154246.7031 160464.1075 2265498.424 0 766046.1724 1566507.923 1204484.529 0 159499.6484 2574803.649 493204.9516 2716908.673 1559429.219 973620.2028 239237 733252.107 0 0 0 0 0 0 C17370 PS-5;Antibiotic PS 5 M+H Unique NA 299.1035 96.9 3 299.1096_92.4 780605.7809 0 857032.9534 499368.7281 345694.4794 810242.3222 1234630.135 1150005.364 721699.9138 494687.5929 489716.9445 798618.4817 874849.6716 867140.303 1033629.684 457458.0926 1276602.357 711328.0884 598048.1282 1243088.756 874798.3017 736932.4531 1034196.336 897900.075 349654.4216 517707.6349 732024.5422 1341409.574 1148987.463 779248.0042 439907.2892 574804.4761 585406.8185 1052113.06 841065.1195 824065.8589 1114244.15 703315.5367 1062714.827 1014665.418 1153720.112 629125.3287 926015.6647 1358211.413 756599.2068 654936.3241 945141.9554 719096.0216 363095.9217 438647.9178 533002.4649 525392.9238 1116013.055 645821.2301 1207757.972 935313.3292 1264305.661 1134421.247 0 731839.9723 874625.5437 582347.4694 1092949.993 0 559941.0012 667461.3278 820203.7216 1100736.913 453232.9405 670701.9156 757844.8885 791179.8386 946147.9529 1038496.953 982390.0256 980460.3512 787229.1124 782603.5997 1123406.763 1165656.173 1101955.002 904632.8702 1006036.704 872649.7671 919214.3783 1977791.31 868661.6217 782107.8466 924648.2291 1096547.614 1060085.16 733025.3969 998021.753 1187695.064 927743.4815 649430.8419 422723.2455 681825.904 856335.9455 359700.3012 915396.6837 972635.836 906880.8582 520904.3855 1773112.189 470081.7235 1148082.198 786209.5471 882421.9023 775863.7873 1229211.963 974468.3391 818669.9304 974341.8267 1011929.173 555154.8871 538471.3058 596170.5908 956273.3522 852641.0772 886164.9352 959489.7853 761137.9372 875241.8422 706096.6969 541329.3942 838329.4428 980739.6934 638689.3517 1499257.166 762474.987 816749.7676 651749.3482 829034.956 963729.2349 869904.2393 717952.8991 1004359.943 718011.981 908570.7941 765093.5367 875553.9489 971618.9204 543062.3572 637752.3893 583640.9848 720247.168 387788.5164 888754.4791 674830.5699 794530.9217 1040181.394 717703.7058 792855.7902 886124.9443 775215.7492 1023682.074 1242677.353 527064.6782 712162.5669 817708.2991 550820.0209 267206.007 188374.233 8963.875694 1058633.421 729745.5718 909113.9299 678757.07 1133337.859 1092268.79 1234679.861 1124292.632 839914.6809 805293.4518 638922.4001 868843.0206 871211.2266 280358.5205 1285271.53 651813.2391 894158.0401 980782.3214 1306461.633 1199428.124 882633.3009 1043527.855 907710.843 662809.0986 704207.5932 1642101.86 C01961;C10720 Thalassemine;L-Thalassemine;Picein M+H;M+H Multiple NA;NA 299.1096 92.4 3;3 299.1262_107.2 416446.0206 790104.0828 619406.2933 1058558.926 734974.4266 888548.3241 673021.0249 641803.8086 922265.2738 835960.0635 845391.2893 576324.6815 1033903.271 839306.4498 622134.2112 1348444.434 989949.386 776395.7748 754227.6412 403764.3033 700549.9374 598563.6888 786576.4418 680295.6322 533149.4494 709653.8514 513475.3027 946915.183 643930.258 930539.2955 725893.2591 680095.2225 686694.8538 797756.2839 678990.4553 1383274.053 963054.5056 891646.8921 462255.4305 507966.5511 910862.2755 1236677.38 1128411.629 1026081.787 648274.8617 800976.7258 1258742.795 1029320.905 1082438.563 490517.7783 345385.0917 458415.4296 1320607.815 774041.0298 1070520.08 1382024.836 1039008.625 841478.0564 1285950.195 1168876.876 1223644.263 626709.9799 1204102.071 0 645534.7994 67341.34559 868722.4254 887407.7228 717986.3235 811875.2491 927156.9133 1134759.559 596766.0745 780489.483 900811.3358 828003.6942 747391.9026 964547.2704 897857.6557 862781.4692 736030.5304 938262.9561 770045.4788 803844.2273 623934.1609 677660.4677 909877.9045 748398.9917 680024.4394 854952.8138 714327.5229 731256.343 720645.9399 613344.3106 950242.8897 304630.7882 456477.534 829765.9493 1365223.892 288423.7808 681373.8956 881514.0795 1099400.919 822640.1801 1099655.933 739056.7823 778643.5494 891881.8399 854160.6936 874703.3005 931986.6644 838431.2511 979754.2055 1175117.588 910995.6567 797606.2464 768792.4296 932929.7462 944867.2632 738336.6022 536187.4699 363296.5409 1003296.776 770845.2972 593802.3527 860562.7407 825677.6874 753948.2184 1130560.398 529598.6481 876440.7056 583028.4579 1206218.036 651948.516 882544.9996 666212.3328 459336.9299 639444.7721 786550.8911 1038360.34 696190.2441 498173.2928 946765.233 1241359.993 1257163.342 723917.4059 532516.8285 921549.7372 834027.6885 830299.97 836823.843 800427.7682 748438.5986 834023.3013 800400.3478 839681.7849 769999.8454 1149619.863 748746.4389 776191.7482 1401508.852 721010.4728 1474599.701 1590203.945 814247.6741 729165.6797 758442.3093 181090.8815 679502.4953 848890.3026 941010.5776 1065647.117 815109.0418 574225.8893 592931.7534 733412.9243 905280.2713 823241.2155 1170120.487 749623.8932 773297.6113 697377.7026 853502.7876 751725.762 853876.8025 597752.6338 581169.8436 494428.7293 805902.3521 998274.5274 1156371.143 C07332;C18165 Dibenzylsuccinate;Enterolactone M+H;M+H Multiple NA;NA 299.1262 107.2 3;3 299.1262_283.8 428446.0844 1571074.008 467136.2609 435187.1443 1163286.185 1729797.609 848629.9153 973829.162 488860.8618 931986.3091 1718721.638 796926.7856 1128391.165 846384.3139 304156.2607 1745942.693 1175455.753 1518416.109 814263.7908 819173.2372 1169362.604 1764133.503 1410945.402 638652.5399 1104844.783 882203.5781 849489.2958 381298.2882 1293774.672 642112.075 1145740.204 1360507.276 1371963.629 656031.8097 1439223.661 1109750.854 684869.7807 425074.4538 1514753.469 264731.2963 1083094.648 922377.272 1106716.754 1947519.389 1150481.766 1153990.317 1077035.545 1860046.01 1418052.756 707287.5816 1502561.005 1786600.09 1677966.35 1303165.505 1173322.78 991830.1032 1128303.392 1037899.145 1803552.42 1485220.982 1340708.967 675532.6395 1433878.132 0 961807.3393 366240.8301 560902.1074 573537.4237 986501.5742 580729.4621 1274675.601 750891.5114 1890632.928 1013985.601 649211.3577 858312.2621 601602.8229 1293213.523 1227751.58 839268.2513 599716.4301 646889.1843 893637.3552 1247098.05 1243128.434 778767.5417 739848.4193 1291047.222 772736.9217 410021.8579 1252279.329 1116086.28 1571511.845 983737.6505 1732861.442 545481.3105 938713.9515 1006179.218 1470010.333 1519817.198 1541154.37 1241472.538 981127.376 1143787.449 1354352.7 845502.03 1039809.461 617354.5346 1015566.536 1209554.29 1728156.649 1397157.371 1682145.312 534779.9064 709390.8567 1193624.678 586360.8598 669013.2749 1245489.485 299246.2306 574657.6727 1079892.613 841443.1192 668043.3259 645231.954 843810.8456 1691850.602 554093.2527 561794.1633 1050118.965 1538284.099 666130.0392 954875.9773 535912.594 1290541.109 1083418.956 1272720.556 1685691.101 2105398.237 174795.2567 601076.2451 1502888.978 1003448.826 1701253.102 743830.358 1016592.372 935978.1997 641692.8474 1349882.38 494492.6995 913174.289 335460.0488 925750.5894 1007432.205 1244777.414 1191014.102 1073170.032 1287039.715 689729.1917 613211.2027 982814.8957 360290.9651 834397.2499 955767.6899 462896.9905 488323.4157 1311517.955 543703.7813 749313.6225 392228.366 1516078.398 1520433.695 517590.0494 1476416.251 1574512.414 1648424.365 1258682.429 1130293.379 1041416.227 619748.8546 1649232.696 979375.0276 1435583.877 1429143.123 837044.0868 1966443.964 889010.2799 2440467.866 505429.5852 779149.0889 2050771.829 C07332;C18165 Dibenzylsuccinate;Enterolactone M+H;M+H Multiple NA;NA 299.1262 283.8 3;3 299.1263_10.3 372694.9609 548512.7186 512689.8396 417280.3867 409336.5461 587242.3035 658833.3814 613098.1812 601625.8363 527281.3358 510718.67 576163.4753 611879.9822 608148.2954 531163.0192 604169.5027 590874.1918 519859.7938 497548.8542 426958.7492 539739.7138 569059.8543 585862.156 465338.4417 613952.1456 582913.9172 631020.3774 587194.197 658472.1347 560003.8879 568711.1572 520887.2103 686217.6104 603143.4307 559939.3475 670786.1934 678223.2728 629349.7984 574771.3759 673257.2519 539542.2084 582628.864 518832.5267 678560.6157 674751.5402 528248.2458 510635.6042 623717.4582 552845.288 592734.5572 645761.2407 490644.9503 620341.0833 643619.3138 702821.863 612114.0026 696380.7528 610543.0688 362338.6085 634685.102 638248.3232 697375.6307 625645.6924 671002.6464 328857.3241 493432.1273 513798.8562 506841.1802 512425.6603 477249.3987 386735.1978 463521.0961 645635.791 624690.7559 511225.1687 410930.955 679457.7023 626549.1552 653029.7282 433444.3924 590982.1994 475833.1673 435800.9339 544623.4763 525302.2552 527668.3601 518015.766 541206.238 568732.6 550976.1248 409104.34 591650.2331 624079.8215 681439.5823 512061.6874 575428.1256 581287.6949 450582.5614 483235.6309 511330.4783 647628.1149 507641.862 464423.3954 721139.7936 634715.3279 688426.3349 705037.4785 462862.235 632520.2748 469042.9807 651857.3127 547807.7478 629262.3705 579272.512 602648.6189 573947.3461 534361.9767 595275.2823 565058.4334 469431.4201 450448.5362 483289.3968 476563.9788 486190.0304 442548.0596 578922.6438 521391.9172 589616.6117 548475.926 469001.2926 562454.2917 577412.9117 556924.5814 588127.1393 595090.2183 698517.9684 545011.9188 704013.0035 530612.3866 566473.101 654364.0523 845958.012 566745.0476 505040.4476 596264.4977 457703.7138 510226.7966 560524.9057 708638.6629 556890.4662 520260.298 539506.621 491702.8788 620344.0225 602088.636 563873.5728 620879.3609 634634.8009 544995.7799 552220.6941 515933.1943 533729.9655 503327.7406 503595.8409 495555.4192 458967.4919 622990.5427 587374.5867 621603.9213 603248.1049 769917.8916 550390.9744 567602.4078 602168.8074 600932.1842 540272.9912 633311.5408 585037.5455 691581.107 566779.1418 540186.7854 632649.0487 651136.76 661068.5385 607670.8972 521606.8337 467587.6481 528783.0416 533961.4283 582310.2072 472014.7507 C07332;C18165 Dibenzylsuccinate;Enterolactone M+H;M+H Multiple NA;NA 299.1263 10.3 3;3 299.1391_26.1 35740880.26 41648781.85 16497232.82 17816896.5 0 0 0 0 0 0 0 0 0 0 0 1322960.233 1373504.106 0 0 0 0 0 1789634.573 0 0 0 0 0 0 0 0 0 0 2144930.411 0 0 0 0 0 0 0 0 0 0 0 0 12427539.78 11969998.06 29716563.41 38562055.27 12831013.69 11646099.7 0 0 0 0 677873.5037 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8074228.519 8182000.577 32731602.67 33335885.5 19085227.87 16119656.73 0 0 0 0 0 0 0 0 0 0 901273.3965 0 0 0 0 0 0 0 0 0 0 0 0 0 9420840.624 0 0 0 14191519.14 1856813.397 0 0 0 0 0 0 0 0 0 0 0 0 14075102.76 12017853.37 29566729.71 30837738.72 14796755.12 18661915.37 0 0 0 0 4331513.444 0 0 0 0 0 12232141.14 0 0 0 0 0 0 4763455.597 0 0 0 0 3197049.733 2887426.13 2855288.903 0 3466989.79 0 0 0 0 0 0 0 0 0 0 0 0 13344748.81 13157940.45 25094419.58 55409892.57 C09954;C11491;C14613;C14972;C15082;C18215 Nepodin;Musizin;1-(18-Dihydroxy-3-methylnaphthalen-2-yl)ethanone;NOP;2-(2-Naphthalenyloxy)propanoic acid;2-(2-Naphthoxy)propionic acid;Allenolic acid;6-Hydroxy-2-naphthalenepropanoic acid;3-Deoxyestrone;Adopron;Estra-135(10)-trien-17-one;4-(1-Ethyl-2-phenylbutyl)phenol;Bis(4-hydroxyphenyl)methanol M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2Na-H;M+2Na-H;M+2ACN+H Multiple NA;NA;NA;NA;NA;NA 299.1391 26.1 4;4;4;4;4;4 299.1487_25.7 7322392.982 3435804.303 0 0 2609592.132 2202124.51 5210977.487 7680943.442 8263365.482 8425460.018 10558769.26 6304063.082 8699015.271 7317894.951 6113166.17 12963303.65 7792094.054 7175750.232 9314714.384 6179880.851 10026539.1 4988840.065 8969092.174 6170476.451 2257191.726 2352903.152 7440012.386 14073938.73 8165764.729 5389887.195 15095462.77 11807572.06 8392940.59 10676069.92 8773490.962 4848722.341 6247743.315 7943670.241 8986703.258 5876469.241 4095674.977 7739697.61 4017730.969 5555361.146 2392021.808 2660756.559 0 6867681.689 3662535.423 8062172.625 565716.1872 0 1839353.794 1323214.035 6465062.946 10808661.45 10193910.71 4840098.818 4854919.226 6264089.309 8132993.196 4559115.539 5472413.923 13715529.25 6456413.591 6788448.114 7049838.434 11947993.11 8986719.78 6287847.408 7331880.653 5427665.825 1874751.456 1899228.566 5287470.755 14634872.09 4619808.484 11037171.57 7808793.514 7455745.94 10338701.23 10488330.53 5500753.568 7191928.547 3915807.067 9935859.673 4864942.203 7596991.169 5895004.68 6223488.057 4517905.781 4873738.287 2459177.135 2203602.206 542527.2592 945053.2181 9249299.304 8778515.33 8393036.455 8562406.275 260958.636 352486.8156 6169345.145 7333634.688 9239724.398 10629765.05 6257081.302 6056584.252 1891375.683 8876112.764 6109278.291 5253254.198 7284813.46 6346500.559 8898645.251 11895849.26 5596040.85 7619041.132 5700379.936 5199551.562 551498.5315 465910.8494 9889412.349 7935881.972 7803097.673 7458039.68 9529336.906 8909735.61 8762458.567 9448199.758 6877692.458 11976977.15 5828085.906 5129089.469 7139381.093 6192533.198 8975672.692 5534247.557 8180188.404 5708919.98 632550.2621 460381.8696 5645200.381 8283609.991 13257453.53 10035320.27 11590339.26 7841464.851 1518740.729 1699347.357 7622911.715 6412125.399 4552304.499 5641922.641 3311974.051 6355281.612 7343668.352 5803769.652 11019957.84 6332252.221 8467919.482 5380380.44 4333772.788 5363507.718 3668524.246 9848312.675 5733815.36 1875658.354 1541543.307 5611505.74 8700844.992 8192523.79 8871692.561 4356589.897 7108712.618 7566474.268 6128736.381 5668850.434 7994510.288 7572434.909 7736098.384 5202246.822 7919534.617 10547776.29 16394937.86 2105262.465 1677805.91 6334694.941 8465971.512 7264329.573 10676316.21 C19146;C19956 Sesamex;Neoilludin A M+H;M+H Multiple NA;NA 299.1487 25.7 3;3 299.1576_28.8 0 0 0 0 23361107.41 24352619.46 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22608193.89 23585405.84 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21362741.44 22061594.39 0 0 0 0 0 0 25149711.29 24452518.06 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29587304.4 28951406.05 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27207236.67 26913923.35 0 0 0 0 0 0 26867356.83 26447213.74 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28611176.38 27832731.65 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26696462.35 26474261.76 0 0 0 0 0 0 26300227.82 25850314.24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27121490.17 25673682.63 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4200304.224 0 24570567.8 24295092.27 0 0 0 0 C07172 Trimeprazine;Methylpromazine;Alimemazine M+H Unique InChIKey=ZZHLYYDVIOPZBE-UHFFFAOYSA-N 299.1576 28.8 2 299.1713_72.4 1069942.521 2239325.276 2097336.944 2569172.606 0 0 0 0 0 0 0 331110.5363 1792390.063 0 0 0 622927.3244 0 0 0 0 0 776808.6009 0 0 0 0 243807.1024 0 0 0 0 0 0 17551262.66 1780949.402 836634.4919 803904.3623 0 494372.2566 0 4091357.814 0 0 0 0 2362989.473 2496501.928 854649.6826 935263.0934 1841281.433 2353310.032 0 0 0 0 0 2231734.008 10705976.24 734374.7186 0 0 0 0 0 0 0 0 0 0 0 0 0 0 761505.4635 0 0 0 1994411.094 585446.0411 0 0 0 1294062.404 0 2158396 0 0 0 0 5564170.42 0 0 0 1559235.834 1759621.707 1478644.3 871594.1195 2150803.828 1533368.105 0 0 0 0 0 0 0 0 0 10627704.28 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3264896.292 0 0 0 0 0 0 0 0 0 0 0 0 1076907.187 1453542.413 0 0 3607536.884 2986288.245 0 0 0 0 0 0 2050516.307 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 917325.3468 0 0 0 0 0 0 0 3086179.122 2910081.468 544416.7031 0 C07230;C09856;C14169;C18388 Molindone;Carolinianine;Stovaine;Amylocaine;Diminazene M+Na;M+Na;M+ACN+Na;M+NH4 Multiple InChIKey=KLPWJLBORRMFGK-UHFFFAOYSA-N;NA;NA;NA 299.1713 72.4 4;4;4;4 299.1848_36.9 0 0 0 0 889091.5203 0 1311642.662 0 1670714.684 0 0 0 3106015.408 0 1226165.936 0 0 1593757.786 0 446650.645 1713289.18 0 0 0 0 0 1347310.72 926795.7597 0 0 1637542.724 1267047.668 1303726.775 1119777.224 0 8381933.598 1917482.017 2601905.957 0 0 922796.3694 1934883.334 2922095.622 797232.9243 1453626.459 0 0 0 0 0 0 0 0 0 1691350.139 0 1453644.452 0 0 3263738.965 0 0 0 0 0 0 864535.9525 0 4491218.451 398248.3387 0 1448222.294 0 0 1207360.315 2355244.646 352640.6451 2907342.679 1673138.585 886564.1474 3799046.634 0 0 1899095.778 1026366.863 7567345.229 2584302.331 2918125.112 3239738.715 2088163.096 0 1352987.692 0 0 0 0 0 0 0 0 0 0 2124593.296 2197747.095 2486620.858 0 3439362.416 3857454.526 0 2650441.275 919310.3619 4605447.599 2366165.563 1664423.369 3372566.868 0 1013680.228 0 1636882.964 0 0 0 0 0 1857976.019 4166521.487 0 987053.1255 449486.6129 3092193.382 2243217.245 2257073.061 4093121.517 1383971.619 1810522.74 0 869662.4071 1858927.978 0 0 0 0 0 0 0 0 0 0 0 0 912519.2805 1890873.536 1040466.537 1659592.785 2556187.591 2205937.58 0 159577.7276 0 1726004.607 1980438.161 1417774.858 0 0 0 2130665.559 1749601.81 0 0 1210338.237 1230348.466 0 599708.1495 1333460.276 6149710.887 2187087.979 0 3610323.864 343255.7321 1381199.193 2278292.834 1028672.743 1349716.451 1170059.175 1167105.317 0 0 0 0 0 0 C09144;C09243;C10148 C-Curarine;C-Curarine I;Tetrahydroharmine;Girgensonine M+2H;M+2ACN+H;M+2ACN+H Multiple NA;NA;NA 299.1848 36.9 4;4;4 299.1906_36.6 0 0 0 0 2685876.265 1485532.75 3798857.507 4201165.872 40439772.65 8596637.069 9774714.095 4723618.815 16751755.65 4299105.003 8584711.773 8364940.89 3273904.826 7528423.469 8348146.707 1899503.227 10397915.12 2709568.747 1145143.959 4440455.833 1222018.937 1072286.776 30286406.99 5575487.415 7082897.54 0 11306780.37 7439882.376 25296946.59 16084097.7 0 7345132.463 7582738.753 2715961.194 1194215.095 4468191.127 5860464.158 11263022.43 6662631.183 4051036.435 946117.2568 1669853.972 0 0 0 0 0 0 2919004.57 2165301.916 4550847.001 3570714.442 6889179.859 3245118.762 0 7474981.508 3122539.644 2858044.796 2835175.333 4010149.798 4114817.101 6113334.774 11424956.28 2377720.556 30446389.9 7911745.409 4064018.497 4631879.059 10828113.1 2752128.045 9919512.117 19145308.18 9567138.896 6497131.797 8621486.575 10883539.01 10358673.72 3802352.887 4666385.781 16501794.53 7874024.747 49766000.49 8831612.052 18076602.83 4549402.135 6486506.753 4924153.069 7091931.03 2663932.153 2584037.197 0 0 0 0 0 0 0 149504.2794 4907133.817 20349376.09 20843183.79 3700435.703 7523251.408 4429208.567 1236186.24 24913976.85 14073457.63 3400474.211 7401446.819 3793400.266 8874437.784 5656036.466 6121979.626 7514448.288 4032823.06 5040346.075 298926.1724 1280385.483 4013843.964 2494530.22 19199383.33 26993909.71 2873940.11 14219426.93 7349552.398 23033875.58 16893294.76 19856916.44 34305346.85 8740972.222 20699350.16 5324045.952 9740783.173 7446334.47 945800.1823 3299461.956 0 0 0 0 0 0 0 0 0 0 2348827.496 4592602.268 14733151.98 9559280.88 11208039.52 7158030.975 0 0 6128066.197 34696828.9 8938337.745 20196218.43 0 0 0 11769675.58 3004314.909 0 0 7456455.218 7579713.587 0 6304431.1 22769468.08 6464584.875 16870145.46 15133364.59 6437079.853 10010250.66 1367364.392 15417963.15 11602027.37 7916423.525 15268318.04 16399863.78 0 0 0 0 0 0 C11767 Xanomeline M+NH4 Unique NA 299.1906 36.6 4 299.2005_26.5 0 16061430.26 7117580.457 9230201.809 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8596791.505 7465303.742 14408603.42 14568416.33 8373711.916 9001024.053 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2834478.156 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9756875.313 8099726.767 15668465.46 13811226.17 8275224.99 7693015.378 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7464191.489 8452734.79 16142759.93 15740149.58 9734450.444 9235328.487 0 1430060.851 0 0 0 0 2895650.487 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2738858.708 0 0 0 9700280.339 8728829.882 15976187.69 0 C05028;C14249;C15114;C15142;C15219;C15277 Norethindrone;19-Norethisterone;19-Nor-17alpha-ethynyl-17beta-hydroxy-4-androsten-3-one;Norethynodrel;3-Methoxy-510-seco-519-cycloandrosta-1(10)24-trien-17-one;3-Methoxy-519-cyclo-510-secoandrosta-1(10)24-trien-17-one;3-Methoxy-D-homoestra-135(10)8-tetraen-17abeta-ol;26-Dimethylhexestrol;4-1-Ethyl-2-(4-hydroxyphenyl)butyl-35-dimethylphenol;3-Hydroxy-19-norpregna-135(10)-trien-20-one M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=VIKNJXKGJWUCNN-XGXHKTLJSA-N;NA;NA;NA;NA;NA 299.2005 26.5 3;3;3;3;3;3 299.2216_15.6 2689751.286 656443.9791 4909258.456 650015.8961 618694.6003 526351.1123 697410.5331 655146.5988 26364299.34 3720166.282 3622169.476 661869.7382 11269819.78 2052113.709 1556371.254 911889.0436 1140671.039 1001880.759 3738717.229 749775.3274 697918.6858 719194.0831 1531556.626 774306.9516 713860.8908 543639.3915 10464005.85 926528.0829 1940956.037 1083355.854 954778.2853 718758.7303 9157033.833 755306.1883 15673592.24 692519.4432 3604531.178 647133.311 649341.4127 2757323.537 724785.2088 924167.6319 1110602.769 1116125.916 918368.7132 702843.524 640010.0135 649450.3714 4731701.527 923700.917 928685.6188 932196.2647 857001.2783 869543.4782 1069890.752 1149670.26 1185780.68 979880.6119 21181393.66 991921.4164 963176.5955 942129.687 956297.7656 1938628.901 849016.6871 0 957992.6812 883096.9525 0 857726.7513 865901.1941 1932051.377 836052.6597 889590.2286 902744.1076 905701.5803 4112496.531 2611074.235 969671.0417 3892205.184 4189834.003 1687783.44 1008865.599 5587217.324 5183597.189 48378821.95 5785541.171 912609.3706 909989.1844 903478.3565 912743.3491 2773485.998 1508274.793 951680.1883 1013342.178 951620.5123 931401.7547 0 0 0 0 0 0 18795776.43 0 280977.8762 0 0 0 11888347.74 0 31138.96154 20903.59509 42533.73606 2784254.097 27150.98804 0 3952673.9 0 5170091.628 0 0 4149637.188 0 17379207.86 24879930.8 0 12416498.43 0 31056.72001 5291177.84 0 30758923.67 4235921.524 0 3966893.288 0 0 0 0 0 0 0 0 72012.75716 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11101601.48 20395283.31 0 0 0 0 0 0 0 0 0 0 1108943.869 0 1098691.446 0 16754575.36 0 0 0 17861580.54 15261215.23 0 0 18063563.21 0 0 0 0 0 855901.0793 C17158 Plakortic acid M+H Unique NA 299.2216 15.6 3 299.258_24.8 27448374.24 24256764.06 13841167.35 12459625.68 3160769.634 3033527.533 3340774.365 3579430.591 3431802.419 3067549.434 2795904.022 3641642.229 2781522.192 2789377.629 4670663.278 4516014.42 5853347.065 3501135.573 2724761.829 4537200.482 4890411.628 2935712.011 5749041.637 3578666.594 2956592.129 2805114.142 4637012.652 3063282.243 4411177.226 2421955.499 5202444.35 3743047.97 4669843.073 6426522.768 3058455.183 3440348.387 3434943.953 3214977.67 3836171.777 3309823.983 2565234.386 3461569.949 3374499.936 3156907.986 3180342.649 3067809.277 11675352.37 10460002.85 23404081.1 22593754.43 15235057.03 17069925.56 2945717.747 3439086.296 1731162.803 4200318.126 6565880.383 5938596.669 2523817.457 1568140.185 2677765.113 2559639.264 5538110.496 6521962.035 2348915.853 2890829.585 3259011.126 6693130.339 2394424.135 4073982.368 4148226.168 2815409.669 3637748.663 2408886.553 4645685.989 4374966.747 3205849.161 5669437.762 3102074.038 3506970.363 5598333.62 5818946.785 3381239.975 2279669.704 2026147.097 3041366.73 2840171.75 4825762.276 2445553.867 3660998.437 3594451.88 2829524.726 3893026.508 3264783.919 17450933.79 17838219.11 24412627.58 23257985.99 15192220.98 13519412.14 2730845.627 2379480.579 4133099.795 2861357.227 3917093.76 3423277.678 5407650.831 1734708.35 1443252.533 4393318.538 4563226.924 2871634.607 2566645.693 3332153.022 5491005.948 3546919.159 2109060.72 2546353.182 1858398.05 4669156.556 2414550.021 2025605.229 3256260.911 6212441.78 4360272.295 1948965.243 3721169.649 5754173.386 8902257.06 9508179.633 4609653.245 5915835.957 2705299.785 2679551.721 3753925.599 3067498.69 2379946.525 6619247.996 7017501.866 2624954.372 2987811.605 2589429.317 15332411.17 14328189.46 27672553.49 16153819.7 8154579.884 9048635.24 2980658.166 2916821.221 3081639.787 2352188.19 6183522.796 3124020.131 2643292.861 3895124.481 3139721.111 3556382.576 13636331.1 4018181.026 2970828.671 3112286.339 5784903.965 9473351.534 4862289.328 3504352.268 3440945.511 2886406.971 2755476.849 3024856.482 3536842.89 5720396.502 3382313.26 2859148.862 2834995.273 2807832.952 3189855.153 11502393.3 4382913.994 3659922.665 1508773.064 3232435.39 3100570.041 4306902.745 5128172.397 3605734.25 3342608.682 8752884.831 8267127.237 15136839.73 35282536.86 C00869;C08365;C13791;C19418;C19616 2-Oxooctadecanoic acid;2-Oxostearate;Ricinoleic acid;(9Z)-(12R)-Hydroxyoctadecenoic acid;12-Hydroxy-9-octadecenoic acid;12-Hydroxy-cis-9-octadecenoic acid;(6R7S)-67-Epoxyoctadecanoic acid;6R7S-Epoxy-octadecanoic acid;6R7S-Epoxy-octadecanoate;cis-910-Epoxystearic acid;18-Hydroxyoleate M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=WBHHMMIMDMUBKC-XFXZXTDPNA-N;NA;NA;NA 299.258 24.8 2;2;2;2;2 299.5676_261.5 0 0 0 0 633112.9991 608232.5991 0 0 0 0 29448.80594 109617.0061 542905.6728 972892.4584 0 0 0 0 0 0 0 62416.78534 0 0 420323.2199 383433.6752 0 0 0 0 0 0 55084.39543 0 0 21098.44052 0 0 0 0 0 0 1717607.203 0 279077.0288 313217.3654 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1262884.75 0 144494.473 0 0 0 0 0 0 0 0 0 276807.7811 0 0 0 0 0 0 0 0 152327.7665 144269.2067 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106996.1972 110391.3512 0 0 0 0 0 0 0 0 0 0 0 0 0 146927.1147 0 0 0 877987.555 168382.179 0 0 308029.8809 0 0 0 0 0 0 0 138972.7991 158496.8127 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1037554.603 123376.8571 0 0 0 599362.2803 0 0 515143.319 0 0 0 0 348473.3517 0 286614.9418 0 0 137002.1801 181945.3826 0 786262.3062 0 0 315751.6149 138335.5586 170996.179 0 0 0 0 - - - - - 299.5676 261.5 4 299.9021_51.5 4680683.367 5620821.31 5023294.897 4805017.453 0 584102.4134 559711.1601 298890.6386 580847.1052 0 659467.3785 2387561.443 3657760.589 847419.077 606475.3121 942615.4022 1104973.967 0 347868.3632 776416.5373 737770.5386 0 934853.2735 448439.2027 768762.4071 2389331.507 1218277.646 969943.2622 901460.5556 0 771906.8051 417883.1664 527158.3424 601674.1427 823539.0961 0 1106686.59 1325212.06 360757.245 1239242.858 625821.3405 636103.964 1185590.228 714297.405 404704.9651 559687.6016 5123535.256 4383603.005 5395939.016 6107273.669 5433606.391 5524363.725 846131.4208 694117.7367 896431.2548 908921.25 941956.9809 939678.9401 0 1787522.306 1182238.239 970232.9944 841934.9054 759536.8934 874713.3809 844462.5134 642604.3669 1146490.189 1112927.134 805259.5529 909361.4426 936215.7504 737370.1532 676327.4921 766577.8057 2267835.058 899227.3547 708958.1196 0 937961.9329 1014702.495 665807.8168 2150933.087 2462869.136 1011160.847 1798930.843 892720.4691 1236110.079 644569.3644 695716.8598 0 1004457.62 2323171.184 1399279.579 4415223.997 4934191.096 3178273.488 3886097.75 4189313.012 4153670.898 239801.1738 1883729.075 1723410.879 0 3428718.963 191731.7221 1007239.9 0 653608.7945 855184.3669 1014967.415 0 0 755340.9169 992389.8526 0 351696.8576 464368.4974 765822.7147 579058.1047 168856.8552 0 0 1106694.168 2808991.046 555854.628 0 0 0 4265325.219 0 508138.4225 3637272.769 752311.1871 1262235.483 0 276908.1387 311008.5284 0 0 2133429.485 0 3502753.955 3296830.879 4410576.641 4012142.668 3985135.767 4071303.595 239591.0407 0 182623.4248 0 0 174586.4224 302887.7231 0 0 2207557.791 0 602226.7087 0 1317905.621 0 0 0 595855.7055 1226874.257 0 231079.57 866606.0411 378599.1924 0 0 372395.5601 682710.6946 0 0 687693.0832 0 0 1752621.373 0 522011.6446 3085974.106 582284.7427 242263.7102 271561.9001 4152610.896 4065798.408 4079420.146 4381038.009 - - - - - 299.9021 51.5 4 299.97_289.5 381670.7836 879247.1827 179865.7408 445064.9699 0 0 338757.1127 626747.5167 562261.7492 165652.5266 565608.3986 229747.9472 266771.6723 248339.571 536315.775 649432.1921 454856.2684 734315.8434 677896.8394 720945.5606 657251.0612 0 440344.8559 576090.3571 0 634837.2417 638356.405 554352.0913 802476.8222 646920.1657 712033.1466 482262.1153 594041.1717 471742.089 0 572613.7935 679535.5707 564402.6139 268630.6534 682773.7569 276264.1682 477282.0219 550590.3208 745521.0914 317550.1355 0 0 445182.799 465969.0659 742803.507 720595.4814 672926.2612 815279.9325 630740.9744 357126.6341 701930.743 672780.1534 556813.6083 735774.6066 547585.7516 648968.7877 719423.4737 0 0 744706.7524 626534.2602 568382.6841 0 222215.0195 704624.2985 333634.3984 0 683290.4725 588633.6351 612764.1308 343828.7333 400073.9181 189655.0165 217505.6667 676625.618 688682.1274 333228.932 323795.371 0 0 563494.7164 222215.5438 609970.6069 322271.9008 0 451179.8159 520210.8253 0 280165.9596 386275.1265 279717.8493 470263.6527 151860.3593 520364.3129 404980.1054 638608.1391 537771.8905 749457.5467 763708.3627 0 480611.6959 0 0 0 648000.7673 281802.0531 477796.1185 275354.9686 557142.4449 316303.5274 574411.9669 269657.3026 228556.667 353824.4267 369444.4731 837262.4695 665321.5209 397666.399 144076.4013 810283.0432 605519.7564 1095479.124 336997.1137 447295.0183 677421.8708 353511.6447 390985.0875 381406.4079 693478.7333 609758.3122 586942.3022 492737.3919 380713.6137 492817.5648 561101.4743 631688.6459 265255.8844 646961.9356 581514.9949 653531.4365 478446.8158 546983.2472 391820.4241 927153.7233 753113.0022 367526.4413 399944.2218 583064.3459 433583.7672 290981.8335 230576.4467 0 0 572832.0238 338525.2544 0 250440.2554 0 0 0 415862.7412 481497.7692 881677.9806 862192 502042.6237 448320.7091 466298.342 1065940.153 658843.7448 425214.233 222076.7974 575662.9344 774626.4734 333616.4541 495655.9457 377450.7693 193912.7944 438491.9087 422066.4344 328315.1672 535371.0456 535355.8929 351454.7485 437865.0501 703793.0976 546856.4261 C18946;C19637 Thioquinox;Coenzyme M disulfide;(S-CoM)2;Coenzyme M;22-Dithiodiethanesulfonic acid M+ACN+Na;M+NH4 Multiple NA;NA 299.97 289.5 4;4 300.0042_69.2 12645301.43 9653169.556 10041054.49 10489996.71 10922122.34 11607612.1 1860001.406 853767.0008 1692271.725 1720134.898 2384548.901 3709653.379 15202207.8 2297161.814 2866235.294 3981161.132 1993038.295 727186.6805 1577074.278 2365102.567 2210108.428 2547484.567 8231530.323 2051312.059 9759416.347 9892897.221 4419776.726 4424127.532 3455537.456 2570171.612 2382315.767 2541946.261 2808434.252 4320610.932 3518184.289 3443933.496 5908953.63 5160817.561 3029578.961 4547338.476 4199864.564 5180767.942 2635736.845 2101174.421 10217703.5 9992109.096 11532759.14 13056519.33 12916141.52 13826999.27 13540259.2 14194139.19 5978982.024 6452764.212 2835740.701 2017983.291 1750749.92 1506974.99 2615342.453 8467008.265 4310910.527 3831101.057 5219215.813 5132360.5 4518870.289 3514966.296 1338297.916 5557288.497 4996582.304 3594341.239 2732693.232 2949221.495 5191445.308 5344011.983 3071937.911 2908646.704 1366730.907 2355939.239 1764493.151 3950662.654 3264821.041 3334751.332 4020773.317 4870509.625 4616389.87 14679137.3 4596838.5 1160103.705 1632397.825 5573014.553 1793814.936 1643352.88 9180168.19 10252617.23 13074305.06 13126748.98 13373087.47 12629157.34 13252414.98 12372481.91 5203115.01 5019513.193 4097421.685 1442624.899 13229171.46 1541763.194 3954306.172 1604822.452 1960553.02 4928189.92 5921804.57 2401263.249 3278808.558 2051209.817 2970834.911 1032659.027 3095349.294 2395489.03 2497456.677 5091384.525 4745403.687 4733006.484 2215362.559 6268755.015 3921400.579 3475002.154 4260341.425 1848422.321 5341407.066 12364988.45 3034887.534 3884929.929 6108181.666 2278010.952 6558796.467 2379532.916 2317981.936 2858753.369 3808600.536 2336829.665 13038256.42 10174276.91 12280288.98 11800618.75 14730857.17 11732421.7 13122694.68 12683156.33 4728961.896 4444034.456 2646860.904 2004269.569 1307353.051 2202596.065 4218322.375 2214247.607 5747219.007 7052745.891 5403886.499 3421165.868 4752727.958 5894695.756 3616459.977 2287420.901 4764036.107 4494605.502 2725998.667 4468161.228 4270082.721 3036930.274 2331532.482 3091169.853 2329801.463 2863088.648 4704384.888 3072806.609 2404427.075 2829246.212 4450761.84 3245289.363 4134504.522 3833747.635 3552001.571 2793379.352 4595912.92 9262857.018 8312373.323 12146439.45 11926190.63 13009695.2 20661675.85 C11018 Azinphos-methyl;Azinphos methyl M+H-H2O Unique NA 300.0042 69.2 4 300.0372_118.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 457503.9318 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 659246.5138 631683.7824 360372.3648 0 0 522682.6794 279295.9939 0 0 1152415.81 244881.7993 0 0 0 0 0 719138.3778 336267.9035 391851.5071 204680.9722 469988.4874 577985.6717 0 629626.4866 287588.3451 0 0 619067.4425 765989.2671 956426.0439 0 0 0 287762.605 0 0 0 499506.8498 0 0 0 0 0 0 0 0 0 0 1025370.612 601064.531 0 0 0 0 0 0 0 0 0 0 0 213925.4231 0 176730.7286 334518.3547 418767.8186 1053997.596 754772.5148 0 0 740387.2249 689708.92 358972.368 0 0 0 829110.7112 890858.1281 0 408927.8719 666074.0837 1132698.409 0 0 0 0 0 0 0 0 0 0 0 0 928704.4926 980786.3796 966271.3342 0 0 0 867032.5058 0 0 0 0 0 0 222304.2442 0 0 0 597867.634 435083.3992 607374.9045 397436.1948 0 0 0 0 C18893 1-Methylseleno-N-acetyl-D-galactosamine M+H Unique NA 300.0372 118.7 3 300.1598_28.9 0 0 0 0 6135006.902 6256004.726 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5455195.522 5872236.733 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5528052.803 5360781.304 0 0 0 0 1109791.103 0 7319395.795 7748918.31 0 0 0 0 0 0 0 1522713.074 0 0 812004.936 0 0 0 0 0 0 3909734.033 6835355.852 7015479.686 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6368456.966 6430743.621 0 0 0 0 3058589.21 0 6337818.085 6517973.215 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6593068.145 6081511.895 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5937326.837 5811050.891 0 0 0 0 3302385.775 0 6268101.818 6265429.122 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6138669.039 5632961.315 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5796752.445 5606040.11 0 0 0 0 C07172 Trimeprazine;Methylpromazine;Alimemazine M_[+2] Unique InChIKey=ZZHLYYDVIOPZBE-UHFFFAOYSA-N 300.1598 28.9 2 300.1957_25.9 0 0 0 0 1640557.244 1422468.32 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1398052.595 1581095.489 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1439445.922 1306143.706 0 0 0 0 0 0 1880813.192 1957732.517 0 0 0 0 0 0 0 0 0 0 0 930065.1141 0 0 1830987.439 0 0 0 1922157.125 1844558.292 0 3489711.963 0 0 6106038.179 1639506.053 0 0 0 2011829.337 0 5405381.526 0 1494205.676 0 0 0 0 1658430.67 1919387.393 0 0 0 0 0 0 1498068.516 1567760.729 0 2176510.902 1725155.258 0 0 0 0 1380282.459 0 0 0 0 0 0 0 0 0 0 1756645.857 1520596.231 0 7593579.603 2916906.376 2256562.925 0 1425171.097 0 3253161.68 3539741.243 0 3890753.279 0 2547810.4 0 0 0 0 0 1538477.399 1448151.772 0 0 0 0 0 0 1769514.306 1836463.776 0 0 2263332.937 0 6403040.223 0 0 0 0 0 0 0 0 0 0 0 0 1711671.113 1670987.689 0 0 0 0 0 0 0 3848823.1 0 0 0 0 1414125.418 1342830.793 0 0 1532701.783 1822773.27 0 0 0 0 C11795 Ethylketocyclazocine;EKC M+H Unique NA 300.1957 25.9 3 300.2009_31.1 6730614.162 50835977.31 1839075.473 6636910.544 29131151.3 27450423.25 1335740.343 0 4727282.549 2653506.628 3466892.227 2242539.872 2849312.335 2424008.906 1792029.329 3024156.722 0 0 6755454.357 6339270.97 8371182.804 0 0 72809566.57 27344931.88 27576807.9 6388598.379 24624346.21 2608162.651 14250749.62 14609240.03 43497505.5 2391715.985 11022879.96 13444308.75 70478292.64 4163516.199 4095080.477 1803373.758 1303601.606 1010109.686 10529942.12 49310881.61 21662478.42 27721516.28 28841959.27 0 2183630.147 37495058.74 22125600.52 3920343.489 5559093.688 9943657.991 9479995.154 7392123.47 72144609.11 7531639.471 7339226.01 3886239.249 7576023.708 6562849.998 9223525.453 16197460.2 6763764.123 8687502.454 6002151.043 26920010.4 8592657.293 10827033.38 6869149.094 9667804.285 7293995.642 9647228.942 9807818.421 9624133.065 8760330.891 7776720.44 7319311.498 7217785.748 8535499.035 49153347.15 9619104.274 6699684.163 41269201.36 6919998.759 121792920.5 12413649.36 8709451.645 6086535.093 8288156.227 5594472.428 11190758.91 11909081.98 11504561.85 4986930.933 4779889.609 19507837.22 24685538.33 5473755.142 0 10480262.69 10775423.16 16584311.54 8562995.971 8369209.763 8820219.937 11312454.69 6735752.169 9774796.429 3988457.176 10514108.32 4710538.225 14093708.75 9007040.544 6520810.328 5159200.106 6001631.339 13509850.48 6207834.922 11680945.58 10477785.92 11555663.16 7355298.602 21281876.27 9065020.888 11583590.12 4665972.671 6907358.694 13781566.24 0 17227376.63 125919734.3 9489803.754 55855148 14881711.22 10314393.1 12191553.64 25706399.11 11078458.27 7459422.562 14145456.43 14205556.32 4146027.839 673066.373 33076914.39 15635624.24 4246342.072 3174469.236 6026596.003 6047366.468 5335524.453 5761254.103 3670809.989 7029461.714 5304227.082 5104531.252 11579146.35 9378354.859 33108099.81 107829843.3 40594365.3 9448166.092 56958292.98 14867923.02 31552201.53 18908700.75 9817704.668 6274112.305 6311890.127 14441598.65 6219714.342 12332171.05 5498487.991 73435482.29 10723834.21 28734530.87 6368001.356 11266464.7 4998357.985 4541795.434 4998794.427 4008230.832 4656761.144 10709238.24 7105447.442 7222350.88 7595788.937 3679422.012 3923312.992 19775336.14 7231295.476 - - - - - 300.2009 31.1 4 300.2614_14.3 5395633.48 3872282.346 271803.5359 170721.2476 535329.468 588912.3363 226669.5902 319889.6947 199115.9843 196127.0193 225689.0604 236295.7228 225488.0733 198270.1159 242666.439 197790.9052 227994.0951 199521.9782 229810.1569 234510.3833 384359.1717 258056.881 366456.104 226913.9331 259151.3992 269365.5626 429006.7287 333123.2582 255688.1047 186992.4437 355029.7014 214201.7874 422936.6317 565710.6749 190517.1828 233756.9689 166615.2251 246760.8329 195017.2835 232807.7356 172913.873 168703.1937 333466.659 359969.6767 299440.695 395323.8782 254783.0886 837739.509 3711856.469 3064087.39 783886.5089 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208657.1686 214414.2632 191184.1074 222897.0694 145729.2482 169818.8897 155990.7005 176119.9245 195821.9816 209059.4354 220368.4127 247191.9228 23785531.26 23653280.37 59091253.89 58050832.51 18298090.78 16635724 720555.4534 543079.4434 459102.4601 461068.9509 456391.9815 427544.5673 450807.4969 493621.3239 464781.8155 465214.56 432871.2776 462889.3906 436704.1872 488997.4073 482126.132 520369.5112 451463.6874 441329.5601 435562.4075 418827.6782 807121.83 475268.3799 441695.7286 484469.6099 420018.9739 439657.2523 455416.2259 451782.8365 454685.9695 405618.5684 444935.903 371038.5378 431886.9919 460066.7729 390745.8889 431377.6849 431295.7131 428793.7009 398842.3721 420797.0818 770454.6394 642391.3938 15636216.52 17626858.7 60785910.91 53475323.55 13015007.03 14728136.07 224687.7259 130502.5787 49719.80434 79764.90352 133541.5734 71933.90821 38225.09445 79271.82832 39187.55559 162322.6809 57083.44423 156000.692 0 0 0 0 0 0 99547.47319 65180.77461 110557.9068 0 0 46137.64853 0 0 0 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2635051.324 2709717.757 3954011.258 7576601.39 9360981.662 8035538.979 565860.3102 - - - - - 300.8845 57.2 4 300.8952_10.1 0 98047.41529 0 0 157837.431 146456.2847 271870.1348 200978.3273 299845.3453 0 1120749.904 442055.6386 34663.51437 351596.7828 0 186099.1327 0 178206.8588 0 355769.2581 166884.8459 251573.6043 187100.3229 269166.3097 424548.065 328493.4534 251140.8088 170662.2487 173295.7254 194310.0135 0 187004.4859 1045358.858 229153.8777 242759.1547 488137.4036 251636.3061 0 256132.4859 199078.411 223869.0822 448529.22 210120.0498 0 238222.703 315320.9719 0 0 0 0 56966.21867 73474.34045 0 87436.09714 93926.52817 0 179218.3769 0 324874.7399 2041211.999 121963.4056 0 251084.3301 290947.4868 204470.5516 193633.1344 228908.0079 0 0 208484.7302 0 448649.1173 182428.3084 0 194330.1637 165958.2023 156337.2856 2608727.941 439349.171 124768.8234 0 162131.1426 171088.9481 0 0 0 218999.8113 222560.3062 243581.818 0 102252.409 0 75088.75322 206950.4462 0 71809.39192 0 0 0 0 510358.2186 0 176316.6161 166263.7534 0 145334.3285 160172.5398 153240.87 180960.5223 907993.0562 260620.5358 129352.0552 0 152854.1106 0 0 0 0 156021.7002 143347.9183 151331.5774 0 517135.0225 350229.8076 128464.2112 164526.8044 262675.9555 186492.4526 165771.8581 0 148120.9245 0 150749.5013 139077.5283 1594024.404 144999.7316 142992.6906 680377.5092 2493661.922 125770.4087 149779.6748 499388.773 0 0 0 0 0 0 0 0 117287.7218 0 0 116137.7252 56083.68867 0 221476.6308 0 0 0 258010.8872 226588.9596 141777.3628 92492.30698 0 418637.0869 2277552.424 39243.93989 146516.6933 1321100.51 146781.0229 217195.1451 72746.23876 200873.2864 153101.4355 235775.8791 314400.207 201941.6999 231639.9379 77608.92303 262932.6377 0 0 165209.0331 0 216507.8884 150950.5764 0 0 0 100996.5384 - - - - - 300.8952 10.1 4 300.905_26.3 124379.6684 0 0 178777.7611 154583.9132 0 0 0 0 0 1512624.044 0 2032010.663 0 1007768.182 89837.55925 155103.6179 1683289.174 0 0 0 0 1109529.321 89682.19161 0 0 956746.6169 0 0 0 0 0 105614.3656 0 0 3446510.614 0 0 0 0 0 0 0 0 0 0 184099.4909 206939.9573 0 94735.72638 100065.2693 100819.1968 42875.17389 0 0 0 0 234944.2389 0 431662.434 0 0 0 0 0 0 0 0 0 2500263.462 0 0 0 0 1576924.977 0 0 0 1177147.546 1149504.433 0 0 0 632302.6618 0 743966.0307 0 1869112.393 0 0 1177347.699 576893.1947 0 0 0 0 0 129465.9466 0 0 100864.5646 0 11708.56539 0 1303102.242 0 0 0 0 0 512537.9 2164055.259 0 398174.9973 0 0 0 0 304595.6061 0 0 0 2875201.569 0 863258.9489 946826.6368 0 0 688252.9759 1174484.353 0 0 611558.5093 0 0 0 0 1367767.832 0 0 0 0 0 0 0 3765471.839 238323.8973 0 188547.5412 0 0 0 86898.21276 0 448838.7053 0 0 0 875281.9039 701586.2114 0 1627211.063 0 0 0 2473866.241 381487.1574 0 0 1277158.93 1563054.1 0 892203.5892 0 0 704214.4043 0 0 0 404197.1066 1378095.219 733872.6815 0 0 0 0 0 0 0 155128.4373 157502.3715 - - - - - 300.905 26.3 4 300.9156_284.3 969569.702 234231.4417 617338.0414 318270.092 349801.9148 253401.141 468291.5273 660433.801 0 342392.9924 521498.2621 0 295998.3326 0 0 0 0 368613.0839 0 406783.7624 395210.8273 0 278381.8426 234467.7905 0 441241.4734 0 556477.74 0 0 0 0 426720.9977 531940.3506 296698.3805 435634.6224 0 0 0 339515.0489 507503.7714 0 0 0 0 0 409305.2846 467101.2068 0 285195.5059 434326.5303 597795.2503 697244.5077 365451.5611 459505.0144 542027.7923 303496.6365 403824.9875 256340.8122 516348.2863 600769.6195 254468.7253 0 0 416442.0641 535412.7324 727676.3787 434947.4285 0 650996.2947 675729.5967 359135.1676 482498.401 582183.6544 203247.8615 475243.3172 446354.8122 138258.4588 328579.1511 479806.6464 213312.6978 251501.0159 307641.7643 436098.8909 675862.4512 0 139441.171 195263.2735 373358.6222 580362.4552 309764.7037 620150.6622 415540.4296 451696.6549 576136.5559 503516.0469 543753.8758 661869.8464 470321.1589 483841.9193 749550.6697 539945.1174 263641.4905 458173.7518 344277.5575 217206.7408 1077410.022 324058.5181 454058.782 458827.3417 762249.8615 262185.6749 0 445371.7367 389183.3615 0 583396.2935 455463.0163 0 320487.8672 552876.0859 645763.2316 310234.0385 315727.2822 303681.8501 358258.4779 505356.0917 0 0 0 187682.1889 371323.6596 483249.4125 492766.171 0 501686.011 0 568302.1323 481093.1765 231592.1675 384916.7018 302289.4931 490559.3716 283445.3341 304170.8548 492991.0433 168987.7812 496018.2478 659419.0553 414863.7145 0 427311.0181 600372.2764 632266.7908 0 0 0 0 576528.2016 236448.4022 0 506241.4359 0 0 0 391989.2882 638593.1766 669638.41 280475.3096 0 405455.8822 0 582057.2485 380113.5386 0 0 0 687001.4229 0 136249.9276 533331.4083 278662.3219 0 356384.4646 0 479244.9974 256183.3066 195115.5803 540423.6995 375697.1244 415795.6044 - - - - - 300.9156 284.3 4 300.9228_69.7 0 0 0 0 2846382.05 0 1029478.62 1654927.672 1841469.961 1003409.896 390690.0365 1930077.852 1279897.305 1528433.073 4558604.876 2341111.712 0 728089.3377 1500472.238 118173.836 366429.4942 1058229.516 1086837.762 1752347.819 3462625.892 2605232.634 1119316.828 346874.9111 0 4821430.68 1540840.933 1126790.074 1381104.64 2376449.409 1519352.719 2048875.443 687118.607 602810.5238 1135275.511 984655.4564 993320.9102 0 552161.5556 752186.0255 2378179 1748893.975 6778023.663 874301.1881 0 0 749529.4002 0 955275.0943 867408.3634 1512503.695 591304.7904 500982.5327 2238897.035 1325682.958 621983.2215 1206665.212 1400875.599 1055069.47 0 0 1025904.693 739579.5898 1015711.175 1740954.362 1485001.532 974818.1348 2823571.116 1138156.64 1176015.947 1436425.207 1662999.707 2606816.252 1099473.278 719584.0679 1080518.166 921176.8536 1523184.957 3358126.877 1256200.217 1420453.737 1674126.529 4058613.107 1521129.182 1143725.489 1427600.338 0 4542088.571 3012727.586 0 0 0 0 0 0 0 784687.3044 943267.2706 2399583.232 0 2103587.783 1080900.78 1514028.196 3996019.992 1427654.324 5616046.67 0 568428.9451 0 144416.0833 898351.6595 0 1006751.483 1532916.419 841266.0511 1874445.453 382694.7965 490207.6816 2282510.785 0 2798082.005 1618927.287 1294243.635 838613.9136 2249157.553 852740.828 2066231.715 0 1463624.989 1621139.174 2053850.968 1190837.701 1990299.585 0 1124304.203 620641.2929 1804654.718 3799790.925 0 0 0 0 0 0 1075467.643 914300.5645 1302417.765 1026102.659 1545156.862 1563288.793 1106964.931 0 0 0 1208674.115 1174418.356 1960456.314 1670470.281 6267858.883 3416919.028 0 1161901.827 2606518.574 646750.8768 1029837.123 0 1466319.775 700296.1223 965435.8262 663216.7316 1431123.332 2170230.546 1387803.043 0 0 557713.9507 1199622.215 1074072.404 0 750413.9118 929031.7362 1260339.139 1078602.158 0 0 0 3316281.569 - - - - - 300.9228 69.7 4 300.9324_66.7 957054.2387 0 713346.4424 1507545.087 6853960.123 6927050.372 3049627.806 3279734.51 4363954.78 4198831.267 3610998 2331526.646 3103693.685 4663807.485 3908653.091 3679741.59 3518614.656 3505681.92 3414261.543 3586997.812 4111878.351 5761429.648 4703033.186 4795351.69 5865991.084 6959798.857 3653769.614 3143971.35 4697018.223 3796390.393 4179043.131 4102670.76 3925632.7 4682797.095 4624629.859 3525791.046 4362277.356 4622381.213 3579829.805 4414544.268 4781785.852 5755293.637 5134298.939 4481595.641 6415563.836 6853680.305 1570752.239 2089122.28 3263016.228 2523633.11 5737318.653 5511228.42 6691171.945 6468586.279 3586101.856 2864046.821 3286063.251 3599944.874 3994535.964 3277457.501 2132791.063 4894134.737 4842794.954 3288184.821 1900508.598 2832660.004 2268394.33 3721423.064 3262517.501 3206005.723 3666006.685 4629840.021 5944400.994 6053693.309 3638301.265 2999290.493 4299710.961 3803642.118 3362001.46 2326518.944 4233236.94 3208676.377 3504540.675 3135350.275 3983508.784 2754938.457 3231336.788 3378082.749 4648136.636 5077799.896 4835500.993 4869766.943 7293339.869 6983797.516 4205605.496 5016600.33 2049738.097 1302112.522 3206953.908 3177983.052 5501696.665 5723812.808 1939839.219 1990452.133 2922079.665 4027394.838 4126598.859 4981923.822 4508642.165 2161577.545 2809742.471 2932074.714 3594792.422 3662581.325 3623869.291 4600601.479 3516711.157 3384169.847 3000024.628 2857688.337 5719467.1 5864174.32 5002803.865 4714243.502 2784164.407 4141446.164 4385546.713 4968814.561 3981733.816 2465325.17 5541000.933 3934874.376 4162225.377 4194670.727 5114356.728 4419956.878 4341187.331 5371364.875 4879237.336 7023478.063 6500149.822 6954553.712 1924877.533 3255501.574 1251075.559 497132.1428 1147751.536 1551729.837 5136387.614 4887217.819 4562509.657 2145405.835 4086797.721 3584070.49 4722414.944 4421857.333 3372755.77 5565649.471 2252367.597 3623599.207 5514257.795 4726295.724 3707426.647 3174423.308 4391236.112 4599871.383 4063034.746 4231604.908 4653557.634 5751142.121 5021042.394 4605899.66 3212673.68 3712443.134 5409417.279 5828008.052 5704824.45 4099717.442 6729959.985 4676801.396 4428710.56 4260318.358 4683494.806 4297399.44 5076519.447 4849604.014 4911101.622 2256338.13 1579901.299 1955110.947 1732036.146 C14357;C14358;C14359 234-Trichlorobiphenyl;PCB 21;235-Trichlorobiphenyl;PCB 26;236-Trichlorobiphenyl;PCB 24 M+2Na-H;M+2Na-H;M+2Na-H Multiple NA;NA;NA 300.9324 66.7 4;4;4 300.9847_71.1 0 0 0 0 0 0 0 0 599775.3301 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295099.2 0 0 0 0 321642.5739 2408176.932 0 475810.3382 788179.1563 581553.087 0 158222.3425 403558.8996 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1260706.651 0 0 0 0 0 0 0 0 0 625334.492 0 444291.9002 0 0 957631.7335 619898.4155 0 0 633314.997 1035774.907 0 0 0 1800610.915 0 791583.9941 0 549786.0807 0 0 2187866.105 0 467402.9037 0 0 0 0 0 0 0 0 0 2182757.037 457511.8027 633663.1004 0 989540.7288 0 0 1404372.009 0 0 0 0 0 0 0 1050438.58 4665108.323 0 0 0 0 0 288237.0335 451870.5173 1163593.305 333892.3184 431775.2776 316033.2702 464731.2465 497026.0287 494797.7794 570811.2387 601958.142 0 0 441473.383 0 398973.1301 361353.8154 1278203.902 0 0 0 0 0 0 0 0 0 0 525394.4642 554745.8269 438113.4138 0 0 0 0 0 0 0 0 0 0 716526.9847 0 0 0 0 0 0 0 1018239.238 0 0 0 0 0 782741.1058 509466.2364 597223.6893 0 704734.5673 825022.5055 0 859352.2159 0 0 0 0 C06989;C11453 delta-3456-Tetrachlorocyclohexene;3456-Tetrachlorocyclohexene;2-C-Methyl-D-erythritol 24-cyclodiphosphate;3-Methyl-1234-tetrahydroxybutane-13-cyclic bisphosphate M+2ACN+H;M+Na Multiple NA;NA 300.9847 71.1 4;4 300.9917_17.5 224615.9484 569737.7958 343864.6883 326057.0407 375005.0905 2546068.731 654335.7307 322241.2516 698386.2273 1578275.067 390510.3763 369138.072 337169.8809 376662.5636 386942.4027 335400.5829 351685.5633 404389.936 0 366663.2345 0 350436.7726 776440.5079 352086.6642 4887042.311 398393.0868 1053995.69 676691.7154 322814.5914 308487.2581 309146.3619 347520.7952 654901.0152 309697.1944 427102.7181 328179.8192 822813.2673 296010.7223 285090.7328 285530.2143 263814.6168 241498.4342 235027.7505 232319.3125 288022.8206 286897.9375 267149.9378 309613.5627 264729.1174 1136177.433 0 0 195347.8243 195787.4485 204813.4174 176295.7936 1954224.539 162156.7194 185529.7246 1060616.766 306868.6034 2216943.742 192479.3286 235362.2195 210138.0007 372200.1948 344271.558 389051.6304 1948419.312 351653.2335 264902.2039 448780.4877 261077.8903 225168.564 207437.7498 224720.6057 246043.6808 1525651.383 257729.9229 334806.0952 1283932.048 222914.9692 200720.7194 766147.4771 254968.9893 473006.9575 417470.8076 215355.673 381975.3218 478252.497 1272037.453 470048.3493 227502.1142 230274.7676 1775238.376 1763269.295 392652.0952 243659.5849 297540.0135 1223722.413 281256.4586 182525.7302 205966.5144 191179.7326 220963.7848 205715.351 1399279.76 1364267.519 200208.0055 1438927.698 219993.9291 183529.1466 170056.9516 193648.6813 1186247.409 197665.44 1397613.482 200128.5117 203924.1105 1508623.38 221426.9833 263738.12 220924.9658 1870415.612 444796.0078 212329.4239 1200864.686 1614571.035 344766.4676 169015.4895 337587.277 190246.8399 522482.2118 403719.0362 773324.8634 1319555.482 248677.5948 1487061.991 193567.6409 177181.3935 186258.2288 218636.0382 1131560.597 2405655.667 297384.119 433879.7497 361770.359 557973.3372 420680.7457 490410.2157 397645.5802 1906144.076 525814.5981 1960007.545 411978.5993 432057.2401 399239.8167 1764094.502 393889.0788 1633571.698 375402.2243 409194.8108 405616.3543 412094.1651 2386382.499 384616.0455 387135.2168 485121.9569 591945.1936 282052.2052 225311.2297 0 204716.6263 207731.5464 208677.1034 215214.3305 214103.1837 0 0 226914.4501 215636.7787 0 0 236726.1099 209894.4238 212843.1896 212111.8173 204706.2131 196959.4244 179302.3569 190192.6991 - - - - - 300.9917 17.5 4 301.0074_69.5 703266.4592 524063.6217 476962.0716 438031.8614 395012.1666 497574.1004 0 0 0 0 0 0 793718.5342 0 0 0 0 0 0 0 0 0 450082.7672 0 330668.6152 860739.9362 556214.9373 0 0 0 0 0 0 0 883261.5779 3909196.041 758421.4434 351471.7208 522307.5177 90377.81577 793171.7745 0 0 0 554339.5402 397261.8571 443274.5117 534136.483 535870.3931 416953.726 0 716051.748 0 185220.3754 0 0 0 0 0 195190.2944 0 0 0 0 0 0 0 0 0 0 0 0 380000.6344 186792.8282 0 0 0 0 0 0 0 0 0 0 0 551120.1251 0 0 0 0 0 0 381933.9484 294447.6552 507792.8711 597042.648 630348.5603 682993.3511 753826.8058 657746.8827 0 428390.3366 0 0 708027.168 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1142277.846 0 0 0 0 0 688753.4524 0 0 0 0 0 0 0 0 0 0 307502.6374 318369.9209 1044230.108 819038.3826 888964.5238 351447.4168 498292.4752 559616.963 29592.10855 97232.19324 0 0 0 0 1631820.306 0 0 105001.8946 0 0 0 2199174.125 0 0 0 1765489.051 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2092181.336 0 0 0 0 322479.2152 196787.2947 603021.5866 482705.9728 390380.6643 964499.2639 C10297;C10395;C14420;C14872 Anthragallol;Purpurin;Fenthion;MPP;4-Methylmercapto-3-methylphenyl dimethyl thiophosphate;Thiodiacetic acid M+2Na-H;M+2Na-H;M+Na;2M+H Multiple NA;NA;InChIKey=PNVJTZOFSHSLTO-UHFFFAOYSA-N;InChIKey=UVZICZIVKIMRNE-UHFFFAOYSA-N 301.0074 69.5 4;4;4;4 301.0671_89 0 0 0 0 0 0 0 310403.8625 0 494547.2591 398286.3236 521871.9331 0 843961.4024 397773.1505 303573.0533 451373.1529 170700.4951 0 0 86473.25467 332038.5913 265207.7295 171948.2102 0 2274289.282 0 471143.2567 344331.7478 0 2029348.521 0 242143.6864 112184.38 155037.9327 207227.0682 0 313098.8601 0 0 875982.9765 450333.1507 429457.6402 174481.0144 0 0 0 0 0 0 0 0 0 0 0 0 0 1486953.617 0 245629.8953 0 0 0 0 0 292609.4571 0 180578.796 0 1460285.659 0 171512.8471 0 0 1590969.484 0 0 0 0 170317.6262 0 0 0 0 0 0 0 218903.5749 1081637.251 199122.8064 609446.775 652280.1844 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163091.4199 368123.9688 0 0 330847.5444 0 591260.8657 161307.0676 197553.9997 0 231047.6276 0 230631.8857 298429.6866 0 0 0 0 0 189742.4513 208400.3126 183038.3848 268266.6979 2772740.043 347461.7457 220666.5208 0 0 0 121601.1321 158686.9829 0 179027.6888 0 0 0 0 0 0 0 0 0 0 0 202529.2646 0 2163938.875 0 574657.9552 428308.6649 0 851090.3603 0 1591569.64 165182.7921 119839.2076 0 0 0 304480.4361 312209.6469 0 0 176376.203 286235.379 0 0 479999.7147 384784.8414 384953.7985 382381.831 0 151675.4784 406396.8905 0 182913.1665 190496.2756 0 292086.9667 0 0 0 0 0 0 C01075;C05679;C18485;C20290 N-Sulfo-D-glucosamine;N-Monomethyl-2-aminoethylphosphonate;2-Methylaminoethylphosphonate;Pyriftalid;N-Acetoxy-IQ M+ACN+H;2M+Na;M+H-H2O;M+2Na-H Multiple InChIKey=PRDZVHCOEWJPOB-QZABAPFNSA-N;NA;NA;NA 301.0671 89 4;4;4;4 301.0734_52.2 2200014.048 0 4849608.724 3638268.918 3603195.403 6236518.464 586616.2523 1637310.378 3275452.824 3117888.409 2228909.148 1872320.137 2651078.745 3864791.298 1993499.533 2331860.43 0 1719345.474 0 654134.8934 2986560.48 2118510.469 0 1824512.481 0 4629250.925 0 2488655.105 1968827.374 0 337404.5937 2460266.163 2009246.549 2931815.172 0 1939841.852 2010031.914 3099205.11 648159.0964 400067.5956 1010269.232 518028.9402 2773555.814 936535.0351 2110783.353 2029291.685 3141408.135 3876701.267 0 980526.9738 4774526.313 3541836.039 637089.9701 785946.6195 1834947.459 905043.1101 1376027.035 1567583.076 3022375.482 1007844.274 987334.6868 904025.269 829372.5338 954403.9639 3894011.831 1065757.204 3995395.676 2348187.876 984081.6216 415618.2414 1299313.551 392043.0909 341768.0157 819440.836 1214526.616 2683544.717 0 1058736.725 5307029.132 2136626.332 752999.9095 1802736.153 1506901.429 1525323.229 0 1253492.937 1403466.113 1990344.187 825819.0702 1927025.666 3974931.878 3390726.599 1600577.155 1041495.993 4021489.672 3889173.484 1368091.545 1164542.631 3174481.637 718352.1431 0 0 1069962.416 1159179.129 4490010.1 1946271.377 546109.8786 2702876.115 3507402.257 3172666.737 0 0 930314.3917 1742912.719 2963104.458 3322595.176 0 4336738.065 931683.7067 2498238.587 0 280015.168 2576886.672 1926092.219 2085791.373 3461724.658 1255753.523 285975.3965 2813366.754 1375258.769 1596866.72 718189.3447 0 2043920.843 4456357.47 0 0 2063974.585 1067511.598 3430983.907 541057.5021 3493479.18 5340499.242 4287912.226 951791.715 0 4699464.543 4777747.359 426268.459 0 1952330.981 335359.741 1223171.896 2124429.422 1695652.91 1787901.936 0 2883142.798 2694205.927 1589526.336 2018354.041 3184873.284 2608738.013 0 2679340.676 0 2358599.555 1550099.096 514015.9717 1824244.575 1963082.38 409042.552 1290861.16 1641103.895 926336.1498 2085469.973 1208110.588 829305.7151 409693.9721 368367.3759 1043329.124 395241.2376 1057288.1 888823.1064 748549.654 445473.8521 1560871.641 7313949.903 5364814.134 1165194.023 1377720.575 C04293;C05902;C07125;C08651;C10038;C10058;C10098;C10203;C10520;C10534;C11566;C12135;C16227;C16228;C16230;C17059;C17811 Chrysoeriol;574-Trihydroxy-3-methoxyflavone;3-O-Methylluteolin;3-Methoxyapigenin;3-O-Methylkaempferol;Temazepam;Leptosidin;Diosmetin;Luteolin 4-methyl ether;Hispidulin;Dinatin;Scutellarein 6-methyl ether;Kaempferide;Kempferide;Kaempferol 4-methyl ether;Cajanin;Pratensein;Tectorigenin;3-(4-Chloro-benzyl)-5-(2-methoxy-phenyl)-124oxadiazole;2-Hydroxybiochanin A;Dehydroferreirin;()-Sophorol;(-)-Sophorol;()-6a-Hydroxymaackiain;Rhamnocitrin;7-Methylkaempferol;345-Trihydroxy-7-methoxyflavone;Questinol;16-Dihydroxy-3-(hydroxymethyl)-8-methoxy-910-anthracenedione M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=SCZVLDHREVKTSH-UHFFFAOYSA-N;NA;InChIKey=SEQDDYPDSLOBDC-UHFFFAOYSA-N;NA;InChIKey=MBNGWHIJMBWFHU-UHFFFAOYSA-N;NA;InChIKey=SQFSKOYWJBQGKQ-UHFFFAOYSA-N;InChIKey=ALFNTRJPGFNJQV-UHFFFAOYSA-N;InChIKey=FPIOBTBNRZPWJW-UHFFFAOYSA-N;InChIKey=OBBCRPUNCUPUOS-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;InChIKey=SNBGJGNOQURXCI-UHFFFAOYSA-N 301.0734 52.2 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 301.1046_12.2 0 108416.4629 0 0 0 0 70492.77225 69125.72414 48658.46068 0 0 900561.766 33001.43827 0 0 1534740.854 62109.6907 59217.4007 46389.8269 67134.62333 47059.07783 0 1391992.565 25978.4665 57967.51115 0 12771.66373 0 0 53386.43303 0 49800.90532 0 0 37263.74995 0 0 62657.42184 0 0 2261316.218 1316203.465 0 0 0 0 0 0 0 0 4641929.89 0 0 18290.34824 57845.86888 0 785352.9865 14724.36522 45805.79865 357157.4957 0 2009410.762 0 0 2111669.234 0 43200.50459 42865.95737 1590653.223 115750.972 0 41987.24156 30590.55464 31862.80204 0 0 0 202675.1731 124970.0771 51029.09111 705175.0844 50397.20218 43312.12116 849262.698 0 0 37786.64727 50803.58934 33564.72786 44651.97371 778603.3601 26230.55132 11798.58944 0 2145694.139 0 53791.37433 357966.6862 0 3660543.759 0 0 0 0 0 0 0 0 0 0 3192067.059 0 0 871502.5086 0 0 0 0 0 1186511.237 0 0 0 0 0 0 2221302.444 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240366.3902 184833.2227 171864.8076 179064.0038 177612.3671 168795.6329 178494.7164 170176.6079 163897.2424 0 517212.7058 181034.2358 0 3111883.922 174376.9839 338876.452 173038.5595 193636.1318 165848.58 165052.4072 169725.9092 0 174283.2804 181389.3875 0 1172510.688 0 0 0 0 160593.6552 922078.9367 5521047.339 0 193203.4059 0 522057.9465 0 0 169227.898 163288.1694 432609.1698 0 0 0 158955.3796 C09734;C10251;C10461;C10531;C10539;C17047;C17416;C17503 Farrerol;Coelogin;4-Hydroxyhomopterocarpin;(-)-Sparticarpin;(-)-Variabilin;Phellopterin;Astrapterocarpan;(6aR11aR)-3-Hydroxy-910-dimethoxypterocarpan;Cnidilin;Isophellopterin M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;InChIKey=YHSXPHNOIMTWTH-UHFFFAOYNA-N;NA;NA;NA;NA;NA 301.1046 12.2 3;3;3;3;3;3;3;3 301.1182_31 221747.0403 914882.1974 1451279.634 1591492.409 0 0 0 0 0 0 0 0 0 0 0 0 0 2511335.956 0 0 0 0 51487.08578 1974138.29 0 3604909.527 0 0 0 0 0 0 0 2437322.594 0 0 0 0 0 0 0 0 0 767816.5935 0 0 1601053.98 1370693.33 3544510.814 821824.0643 4197501.742 1177278.562 0 0 0 0 4938708.894 0 0 0 0 451287.7349 0 0 0 0 0 1243800.617 0 0 0 0 0 0 0 0 0 1910267.053 0 0 2692287.964 0 0 0 0 0 0 4750542.717 4855425.477 0 0 0 0 0 972489.5383 1688702.339 2638097.545 2024329.461 1557036.616 1102344.908 0 0 987604.435 3230053.738 2280534.295 673620.7262 2303177.021 0 0 2912017.366 3937442.076 2152755.939 0 0 0 0 0 0 0 2026983.392 0 0 0 5603232.198 1507736.671 4698385.38 1822537.658 4030540.504 7328092.604 4231673.466 0 1300005.616 0 0 0 0 0 0 1568778.775 0 620976.8967 0 1384547.595 1035760.818 2762707.035 1012503.069 1063336.61 727108.5255 0 0 0 0 667185.1033 0 0 0 0 0 2342475.978 0 0 0 0 0 0 0 0 0 0 0 0 2503682.23 0 0 2300015.855 0 0 0 8181217.46 0 0 0 0 0 1380487.211 0 904845.2592 1352372.29 1921582.488 2219808.349 1970549.996 C13705;C17179;C18417;C18420 5-Nitro-2-(3-phenylpropylamino)benzoic acid;NPPB;beta-Snyderol;Desmedipham;Phenmedipham M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA 301.1182 31 3;3;3;3 301.1319_101.2 0 0 0 0 2211065.342 2265160.128 0 0 111810.0873 331571.7289 344984.9903 300460.5475 42367.2721 413124.9002 0 410607.0413 72214.399 0 60049.98246 0 421803.3303 897703.1455 438861.2876 111429.5153 2167457.942 2369870.659 0 117496.1833 286060.4772 285427.6233 227659.044 190742.5692 292151.2822 93807.47827 337236.333 256873.4823 337413.2279 306759.4933 56615.4112 288292.3286 215158.0312 673665.938 395556.097 351996.31 2059805.335 2107749.14 0 0 0 0 896490.9753 892677.5639 432803.0441 414881.7368 0 0 326366.4338 534591.9172 318070.424 288896.5092 0 303175.5634 455042.4924 0 296815.2211 0 296422.0227 290346.5278 387580.3415 303025.7573 329989.3791 2247807.655 383049.7007 394940.6026 309309.8904 328031.9051 0 380722.7656 327163.7339 286357.983 0 0 339849.8915 255053.0508 0 0 0 249156.0966 314411.4753 450759.3326 309191.3176 341460.6194 1095742.63 965349.9915 683435.3525 718652.6203 0 255593.3366 0 0 440633.8287 431804.5514 319820.1923 0 1449337.019 293322.6653 159591.4401 268133.9939 390899.6814 615501.6635 230305.8212 266693.4251 446248.0743 1529339.19 1029204.309 0 226226.0226 181254.5961 315459.4686 305442.6443 390383.2332 346380.62 564294.3147 309780.667 0 366769.4449 306809.4348 381824.0035 295511.8947 170606.6363 370440.8617 3119700.164 0 218922.9158 528553.4533 293393.133 275551.0786 221714.1952 473172.9006 405581.0919 1085607.117 992358.9016 0 443577.3941 0 0 0 0 302982.0223 270315.2404 437405.4209 0 282753.5745 582765.7222 415060.1848 392009.0263 250471.819 410023.7561 0 251466.8171 467413.4893 662167.312 655039.5513 2121026.558 2048993.585 356225.3178 1776113.435 363023.6153 164020.5507 339734.5384 256521.8485 356678.146 0 286238.1487 517681.8259 663502.788 365266.706 337167.3697 521267.0014 530287.584 473200.8785 294145.753 384589.0078 633680.7464 265694.4345 576702.7197 529755.9392 0 0 0 528357.312 - - - - - 301.1319 101.2 4 301.1406_40.6 2382065.716 83604358.42 55733865.25 51182918.27 4993105.596 2184217.371 4354340.415 6456749.201 4990783.401 8065087.235 8107876.203 6939018.63 7849873.504 9961849.021 7709825.544 11074868.49 7251292.987 8134275.582 6721763.623 6377728.349 2216526.468 3836561.595 9390880.948 6252216.973 1758988.12 7307241.852 5006333.496 5223584.939 6514040.307 6386463.009 4628905.235 4414856.758 6394075.473 7044094.986 3609352.627 8604424.459 2051560.94 2975456.038 4851603.443 2006965.292 8494965.627 7681954.749 10528893.42 8449554.242 9033993.422 6432039.205 39948269.6 43333031.91 61330592.58 54159512.38 34930584.96 31727415.17 4241615.279 5033805.074 8588050.467 89326029.54 8471063.236 3990744.84 6230028.859 1739688.504 5897574.109 8085104.204 9551353.964 3744709.148 5464193.298 1971113.726 6515248.195 5129974.373 2128489.066 3642245.499 4644516.647 2568898.021 4466073.455 4699823.635 5272423.313 4065157.934 15108037.14 3458923.041 6423053.047 3703742.601 6167789.98 6183743.999 7311316.963 5946548.521 27532667.35 6007214.503 7505211.725 6058826.887 5818173.369 8720221.694 5574660.514 6233584.84 6933511.328 8316031.582 41791059.73 33660553.54 59624988.88 71276614.4 36793493.96 35762243 5518648.724 2187321.97 6340725.338 6540869.874 5822479.531 0 7664581.402 6113404.563 6068773.343 9069853.089 7675595.63 4853421.61 7046110.05 3089601.235 5880700.802 26903198.13 4663789.452 44144754.67 4342460.266 6229513.701 5014849.001 6228480.945 6526811.994 6452061.105 0 5911826.378 580113.1347 0 5588738.601 5974122.218 5520165.125 0 14530867.76 5270121.135 7072599.809 5666268.148 2560599.94 31503356.33 5125165.619 53811877.67 4111337.085 0 32376954.91 32209031.97 66279622.52 79051878.38 52182143.53 39359764.06 7981296.84 4601511.903 9892934.277 6452451.818 8130984.701 7599886.674 9017060.962 6784835.827 5038405.9 2978015.549 4568715.124 3755461.318 643564.3285 5193519.352 6592792.56 5352358.883 2050268.935 6512910.413 6233043.238 2002869.437 2105918.448 4168236.271 9797369.933 3997627.455 26141653.71 6853324.312 8995724.823 9014440.212 8097433.933 4519160.587 3374719.363 8306975.24 6788046.06 3957255.922 7254682.494 1871795.519 4661440.943 6676029.862 7947122.513 36008070.61 34942396.02 72507596.58 7616848.499 C08981;C14739;C20431 Toxyl angelate;alphaalpha-Diethyl-3434-stilbenetetraol;3434-Tetrahydroxy-alphaalpha-diethylstilbene;()-3-Hydroxylarreatricin M+H;M+H;M+H Multiple NA;NA;NA 301.1406 40.6 3;3;3 301.141_282.4 6632267.008 5163381.298 4522126.743 4382037.733 5751798.435 4913382.515 4674331.191 3777539.808 6772640.17 7248874.769 6340641.352 5446585.041 6631463.854 5934512.435 6321765.435 6548088.647 4383783.876 3178118.069 4845906.356 4625812.519 6964603.441 5030790.486 5831208.516 4122427.542 3521115.119 5015089.09 6257290.795 8436387.139 8150297.51 5312000.461 7740102.177 3899146.635 5576758.995 5372630.313 5628783.624 4396617.761 6734533.819 6614622.714 6494357.54 3626662.671 3537197.476 7083203.594 7973002.112 3306503.974 4492359.391 6360875.28 4137663.27 3428633.613 4766082.149 5707290.712 5462972.98 5206600.391 5661262.699 5361499.109 4004394.815 3299059.026 5475828.413 5075901.999 4610718.491 3332177.165 6475554.956 2835771.243 3937418.741 5321921.558 4565087.596 4710918.976 4576542.117 4469213.646 5408565.967 3990011.691 4765059.38 4490282.148 7025474.843 4672161.017 4780877.722 5643024.361 3741706.374 5950872.004 7460464.714 6089510.888 5205883.714 3747887.989 5416012.02 7055119.226 2959079.14 7320910.78 7232081.664 7279843.944 7842116.994 5739979.665 5114751.314 7199108.202 4981239.911 7440256.075 7040033.594 7002814.7 5750211.51 0 5070368.412 5198663.086 6243903.856 6544309.349 3491686.958 7534889.628 3920769.39 2727253.836 5852698.063 6218717.732 4290114.79 8304836.505 2594375.62 4124592.515 7465857.72 5148505.88 5838186.547 4802565.872 3753369.628 5309787.171 5501128.669 3829548.235 4713606.426 6876740.762 6829507.587 5366923.853 7073218.225 5603370.064 7497028.928 1598894.132 6011510.153 5917976.675 7514407.009 7346484.884 4050320.756 5980270.714 6566650.998 6109988.185 7177311.939 5220236.012 3278113.987 7126640.48 7352712.135 7770092.85 0 6809552.225 7154922.751 5477508.452 6639251.895 5115610.308 7502980.124 7802486.506 7529404.762 7638536.784 5942636.702 3791639.058 3525093.09 7731750.796 6197166.628 5143555.451 3476823.424 3843818.426 2707878.167 6304825.286 2227161.756 2133106.78 1591836.697 4807899.07 6697448.478 3752758.631 5026997.069 6587032.245 6781376.876 7040346.301 5524025.407 4188827.85 5681263.777 3399762.253 6257164.815 5635581.216 5549206.408 6844924.269 4427235.291 6878775.852 6412124.325 8062793.706 7572207.297 5243916.914 6824565.156 5574861.162 5674170.035 5730259.104 5786388.748 C08981;C14739;C20431 Toxyl angelate;alphaalpha-Diethyl-3434-stilbenetetraol;3434-Tetrahydroxy-alphaalpha-diethylstilbene;()-3-Hydroxylarreatricin M+H;M+H;M+H Multiple NA;NA;NA 301.141 282.4 3;3;3 301.1733_63.5 11640208.57 7811145.993 6174624.592 5848368.732 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 917588.785 0 0 10127727.71 0 0 0 0 0 0 0 1820966.493 0 6107078.142 5471063.335 8287324.529 8305909.57 4351468.733 4565962.299 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6693930.441 5294289.999 9847444.598 7607375.572 4161210.912 8221328.604 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3924259.17 4075051.944 8568116.621 5162538.35 5701514.371 4392950.318 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3760867.245 4464789.717 6624416.662 15049790.55 C09035;C09107;C09244;C11970;C15358 Apovincamine;Catharanthine;Tabersonine;5-Oxoavermectin 2a aglycone;4-Chloro-17alpha-methyl-17beta-hydroxy-4-androsten-3-one;4-Chloro-17alpha-methyltestosterone M+H-2H2O;M+H-2H2O;M+H-2H2O;M+2H;M+H-2H2O Multiple NA;NA;NA;NA;NA 301.1733 63.5 4;4;4;4;4 301.205_33.5 0 3754708.661 0 0 2233831.302 2140154.82 146620.9049 1081734.201 3300961.311 0 1626259.24 0 1406076.956 0 0 0 0 714357.8105 1899128.134 815214.9869 0 0 0 7548389.793 1893493.647 2177571.479 2145722.766 1568695.11 0 0 803260.0873 3250508.082 0 2530994.733 0 9549112.157 0 643267.3084 0 0 689714.057 2186724.144 4175591.671 1014306.466 2225567.687 2320568.488 0 0 3393201.654 0 0 0 1093710.077 1215491.262 1806929.624 9440913.342 968572.5411 374212.3775 779140.7348 1937769.93 1458849.266 911329.5756 0 1189244.524 1280325.348 1584904.947 2405735.808 1838373.593 1239077.072 718727.2851 1568681.511 1758358.127 1067923.988 986919.8164 1079798.21 0 0 1181000.433 1776216.499 0 5985339.688 2377868.475 996915.2959 4724213.803 343259.6058 15185728.33 1582045.531 950647.4807 509235.6803 1100257.994 483365.9805 2254725.704 1149556.033 1319038.901 0 0 0 0 0 0 779231.7485 700370.5685 1841955.836 0 2313449.835 1537033.291 0 2873259.535 1602368.102 0 0 0 2682855.95 0 0 0 1160892.808 2576114.02 0 0 786118.1349 1035032.482 2000915.216 4658613.137 1415444.171 0 1084384.232 0 0 0 3118221.414 14105542.08 2381643.585 4841626.354 3208872.37 1948864.779 1713595.004 2299253.647 1689022.778 1832291.666 1029999.715 928216.4543 0 0 2477489.911 1681362.692 0 0 771871.0171 601920.9614 1099034.63 477366.1176 709554.2218 1446269.203 828521.2857 529484.8147 1402364.682 0 3046589.417 14672714.22 4915029.569 1836649.576 5081074.279 6456864.587 4147003.447 1144251.599 1942492.907 684235.9691 735533.4485 1388249.488 1346496.383 1353916.591 980375.5542 9738331.081 1120196.797 2673175.625 1134577.48 1193012.178 620209.2411 868713.4525 1388592.725 468630.9617 1181955.114 1250209.176 880887.223 835731.7517 830663.7013 0 0 2082598.388 0 C07627;C08309 Primaquine;NN-Dimethyl-5-methoxytryptamine;O-Methylbufotenine;Methoxybufotenin;5-Methoxy-NN-dimethyltryptamine;3-2-(NN-Dimethylamino)ethyl-5-methoxy-indole M+ACN+H;M+2ACN+H Multiple InChIKey=INDBQLZJXZLFIT-UHFFFAOYSA-N;InChIKey=ZSTKHSQDNIGFLM-UHFFFAOYSA-N 301.205 33.5 4;4 301.2162_21.3 194275.9925 109625083.3 64107494.41 63735606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 63344822.94 63115458.65 118740864.8 103256468.2 76865197.43 74480380.04 618992.7593 787319.7003 571944.311 544776.3466 635354.0009 601230.7229 616234.4808 622137.3865 882531.9871 602798.8952 0 0 0 0 0 0 0 0 0 1364744.46 915607.5161 575255.2804 0 547246.1145 0 525878.7312 1117608.749 0 0 0 2834674.965 0 0 0 0 0 907178.4173 0 0 712561.1224 1067071.946 0 77565406.39 76658880.62 118498924.8 112842341.6 78156088.19 77250658.52 1298114.769 1385309.992 0 1295446.791 1356125.265 1383651.054 1990430.611 1456026.745 0 3286475.598 0 1416626.661 1378059.28 1367581.636 1352050.286 1389561.677 0 0 1327532.025 0 1520976.497 1309055.437 0 1314815.231 0 0 1548194.898 0 0 0 1369345.008 0 0 0 0 1349573.063 1310145.068 0 1380074.404 0 1326447.385 0 76539324.69 76682137.84 125326546.5 111427576.7 73911546.4 76236439.77 1423331.066 1358254.008 1393915.22 1819352.598 1415061.439 1386538.273 0 1415987.656 0 0 0 0 2832200.655 0 0 1464396.023 1463731.318 0 0 1586576.126 1424170.615 2114926.008 1439515.924 1502150.266 1357528.259 0 0 0 0 0 0 0 1363436.562 1377040.976 0 4328582.234 1354369.778 1431203.717 1406391.444 75493670.81 77375873.86 127619045.1 3770623.199 C00777;C00777;C00777;C00777;C00777;C00777;C00777;C00777;C00777;C00777;C00777;C00777;C00777;C00777;C00777;C00777;C00777 (3S)-11-cis-3-Hydroxyretinal;19-Norprogesterone;19-Norpregn-4-ene-320-dione;Spruceanol;Retinoate;Retinoic acid;Vitamin A acid;all-trans-Retinoate;Acide retinoique (French) (DSL);Tretinoine (French) (EINECS);37-Dimethyl-9-(266-trimethyl-1-cyclohexene-1-yl)-2468-nonatetraenoic acid (ECL);(all-E)-37-Dimethyl-9-(266-trimethyl-1-cyclohexen-1-yl)-2468-nonatetraenoic acid;beta-Retinoic acid;AGN 100335;all-(E)-Retinoic acid;all-trans-beta-Retinoic acid;all-trans-Retinoic acid;all-trans-Tretinoin;all-trans-Vitamin A acid;Ro 1-5488;trans-Retinoic acid;Tretin M;all-trans-Vitamin A1 acid;9-cis-Retinoic acid;(3S)-all-trans-3-Hydroxyretinal;(3R)-11-cis-3-Hydroxyretinal;4-Oxoretinol;Dehydroabietic acid;(-)-Dehydroabietic acid;13-Isopropylpodocarpa-81113-trien-15-oic acid;Abieta-81113-trien-18-oic acid;Dehydroabietate;A-Norpregn-3(5)-ene-220-dione;A-Norprogesterone;13-cis-Retinoic acid;(3R)-all-trans-3-Hydroxyretinal;17beta-Hydroxy-17-methylandrosta-49(11)-dien-3-one;49(11)-Androstadien-17alpha-methyl-17beta-ol-3-one;19-Nor-17alpha-pregn-5(10)-en-20-yne-3alpha17beta-diol;17alpha-Ethynylestr-5(10)-ene-3alpha17beta-diol;17alpha-Methyl-17beta-hydroxyandrosta-46-dien-3-one;17alpha-Methyl-67-dehydrotestosterone;17beta-Hydroxy-2-methylandrost-14-dien-3-one;17beta-Hydroxy-7alpha-methylandrost-14-diene-3-one;1-Dehydro-7alpha-methyltestosterone M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-N;InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-N;InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-N;InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-N;InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-N;InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-N;InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-N;InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-N;InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-N;InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-N;InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-N;InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-N;InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-N;InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-N;InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-N;InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-N;InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-N 301.2162 21.3 1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1 301.9754_71.6 0 7705793.337 5165860.99 0 0 0 0 0 0 0 0 0 2694838.954 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5387757.696 5194505.209 770001.693 830491.8124 715874.184 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 877488.0183 908198.0606 766772.7124 400932.9384 801998.1367 752146.8009 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 721981.6098 683121.4039 541136.6847 1191051.68 1664611.86 1411508.931 501173.7333 711925.5024 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1434221.396 1533649.729 1268923.655 2499490.493 - - - - - 301.9754 71.6 4 301.9865_64.6 676592.0284 6823728.548 4164234.628 2129735.821 1905133.946 2882301.481 1032777.681 2233186.816 3425289.989 1816906.522 2407626.07 1140134.484 1374653.36 1489864.878 1449310.048 1244666.581 500189.0954 7190785.452 1894412.731 627917.0241 1549571.29 1337611.863 627972.8587 804063.314 1299605.504 1953618.591 918269.4831 2373599.639 1127348.696 3831446.269 2801935.301 3051505.673 608141.467 858810.2453 3312730.123 1295864.589 2516637.666 1086082.709 1960974.06 1333779.195 2215725.291 1278586.241 539945.263 2433333.152 997574.8059 1435093.458 630542.5546 723880.6376 3731421.099 3342634.419 2287391.896 2057132.73 5726831.013 0 703741.6626 792072.5849 596497.1435 0 659127.88 984740.3168 0 743993.7358 2740272.522 1974163.396 2324463.96 0 1923542.367 903421.0141 2936327.024 858473.1654 1770332.141 2728666.188 0 0 2011504.57 1292081.48 774712.1638 1346194.979 919278.4275 1367440.66 2451098.527 2703192.338 1444007.639 790234.3511 1101219.794 0 1804835.928 0 0 2399560.556 3318222.07 0 1109826.347 1017835.196 3041406.493 1643573.895 771653.0805 4266096.918 549655.9764 1710722.186 3684367.885 0 1237295.952 974072.7702 1072914.019 4298948.881 4060903.938 1473059.645 994210.51 2257313.28 2782097.638 0 2614921.298 862420.6707 2856265.17 0 2668378.516 4169945.841 2123296.468 6371467.694 0 0 1404332.079 0 0 530438.8778 0 1738085.252 976901.7166 1196858.877 2421852.491 447419.1697 2310899.61 0 1480870.292 4338383.694 1142413.172 0 3486588.759 573750.1292 716230.9598 293795.4564 539184.3517 679530.109 4991207.07 3875104.423 610769.3883 755451.8959 1281025.585 1952408.568 2141332.484 922344.0557 0 0 3877808.711 0 0 4513799.49 0 3468878.975 0 2094625.461 819020.0895 554058.3757 0 768733.6401 1077599.409 0 0 4369122.616 5664117.258 0 0 1561669.611 3510785.545 1104945.502 0 2983062.595 3783434.677 406919.3019 666147.2071 0 0 1554217.794 979155.9669 0 2646073.421 882698.5717 488998.8967 5166505.639 1623562.99 - - - - - 301.9865 64.6 4 302.0031_226 0 0 0 0 252432.771 0 734697.9995 479596.6655 0 399701.8545 0 642556.2119 57899.46723 0 464941.3064 0 1100272.66 951936.094 592344.5434 931184.8043 464463.4002 0 454588.9741 0 0 0 325026.165 0 0 0 0 0 0 55494.39445 0 0 0 0 0 0 384863.3052 0 0 0 0 0 0 0 0 79744.25926 2078056.051 0 396999.4881 376679.8438 835663.7475 534199.7906 539900.5825 672032.5309 381190.8396 795182.6503 411496.0496 168087.189 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 937147.5213 0 556778.7881 482236.3285 0 0 0 0 0 0 0 0 0 663611.0967 0 0 0 0 433809.9205 533171.1233 0 0 0 0 189948.5652 0 0 618384.201 380752.8427 0 0 0 0 268648.0741 0 0 0 0 87921.53114 0 0 0 0 0 1529799.908 0 625500.9494 1610217.572 0 0 322838.9915 491029.3029 0 320951.6619 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249328.054 161732.0242 263850.2919 0 0 0 281483.6312 0 0 299112.4185 0 0 0 0 0 0 1085756.595 987234.4529 0 323597.295 C10242 Terminalin;Gallagic acid M+2H Unique NA 302.0031 226 4 302.0196_143.7 0 44166026.06 9067252.675 25540163.52 0 1226210.414 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27034723.74 19257824.02 20199810.59 16971393.96 30105336.58 16585083.93 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16831074.48 16102499.15 6774168.609 12537902.14 11608033.49 10483431.62 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11709148.51 8294383.88 17438956.64 14996848.73 15624632.47 12988136.01 0 783368.6239 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13193772.92 11066208.5 18368518.55 3889597.767 C18819 Cloxyfonac-sodium M+ACN+Na Unique NA 302.0196 143.7 4 302.0409_144.9 0 0 0 0 620259.945 755542.687 318489.6532 0 0 0 0 0 0 0 0 0 0 0 0 0 0 562119.2618 768576.5944 0 1855839.577 762966.1865 321280.3628 0 0 0 0 0 0 369389.3656 0 0 0 0 0 1428753.049 1315716.215 0 0 0 752877.3285 1873161.209 988575.436 1495838.637 968717.7949 706504.2683 1069849.129 551919.8494 351290.6807 535044.3985 1519002.1 1054349.811 0 1059553.031 556747.1504 0 649559.0029 966091.4179 1923551.454 0 813556.7927 857873.6136 686357.9033 557227.3788 1474983.691 1276045.15 421681.0023 1263005.496 703981.6171 1100994.735 811854.7738 870695.4896 447206.8192 451399.7719 1177322.914 591319.131 731163.8871 730850.7335 1417783.123 0 2031270.938 0 912843.0181 850733.6218 509502.4995 841485.0921 1251801.208 1659992.257 2564604.605 2081575.649 2368317.149 1571678.917 442427.7645 493703.3163 461791.7254 1664556.609 931593.0479 1241656.385 238907.0008 630448.7901 639826.7237 1124203.605 268094.0432 1314414.159 1029382.867 0 0 348077.5453 1442453.243 1029438.795 1361855.758 947994.634 591151.4438 873785.1826 1260053.007 640935.8933 1409009.145 1059607.638 652486.0359 1068986.796 588720.0067 1047186.734 872139.1863 1234488.626 1894721.765 1471386.364 450417.9397 1414868.516 808656.471 908149.4387 1091426.56 453948.7488 1262291.758 1390332.883 1963485.385 2236756.295 1920595.587 1820730.719 1722021.15 1132769.155 379154.7074 89695.16883 497386.1096 101990.9754 1094369.904 1253146.61 131958.9319 661617.6104 674101.7972 318986.6222 1009121.303 994522.8023 924565.4474 500919.3289 1497426.885 850623.5355 2166268.06 1636138.915 772149.8437 528902.513 1211690.848 1478483.289 1083828.116 1250329.139 1016447.794 1233232.3 1384107.81 1031358.647 1263504.134 1033313.637 1867937.181 3141686.471 1215566.93 1431526.243 2388387.262 1810183.138 1741334.273 1579895.545 1559085.823 1536040.962 1736228.877 2248648.22 1897245.323 485491.277 857311.0344 498897.0258 1055328.945 C04207;C16842;C19511 N-Benzoyl-4-hydroxyanthranilate;SQ 26180;Potassium bis(2-hydroxyethyl)dithiocarbamate;Bis(2-hydroxyethyl)dithiocarbamic acid potassium salt M+2Na-H;M+ACN+Na;M+2ACN+H Multiple NA;NA;NA 302.0409 144.9 4;4;4 302.0409_237.5 0 0 0 0 632775.9706 319098.1948 204982.7533 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269915.4231 482520.9302 0 538882.3959 675700.707 270528.0386 0 0 0 0 0 0 507920.5299 0 0 0 0 0 424646.3192 275930.2446 0 0 0 580499.9969 659900.1394 538861.5728 218113.3831 299497.2729 546984.6042 692360.1817 680967.3589 745111.5894 550901.4165 424540.1988 445778.9063 0 523198.7283 204140.0877 0 546921.6738 139233.2798 431276.0208 0 322694.3051 233504.683 216730.2521 463953.3873 383537.2614 228956.2976 382588.9184 455417.8467 716441.6489 554570.4403 536417.7429 301533.6556 366462.0958 278493.5655 254305.6006 343523.965 390017.126 219982.5133 97489.54871 0 420820.9517 0 336319.6444 305959.6595 510493.4436 421567.04 502661.9369 369762.0086 476112.8718 440144.8202 660261.7445 376084.0934 594740.6089 661124.1161 632444.7628 293443.4886 901312.8265 1062629.402 217124.8553 350879.7963 318376.0184 226016.9836 198328.4569 336796.0692 350569.7258 0 363682.6092 147589.4715 359909.4746 327482.2984 414985.1169 264251.9028 350416.1893 314976.567 566386.0981 316112.937 448793.1224 626747.9257 188944.7454 436631.7656 221283.3299 213596.8462 360802.3843 521843.8594 423790.1523 437464.3931 320532.5235 287127.8428 483216.273 343218.6244 422472.4361 333206.1127 292974.5528 414743.9879 468461.7814 560460.122 613466.5185 418279.3241 744297.9378 430470.9885 417083.005 276554.1979 429662.7813 560069.799 954427.838 691810.7946 337558.0283 332522.6897 378221.2628 455247.3636 423106.1949 227409.5155 366579.3137 268168.0952 319701.5384 395866.5395 347260.1514 373213.7154 653856.9887 242082.8436 0 546573.9629 299307.0703 540209.7772 687795.8208 330867.1891 716402.1621 392808.2244 281709.2524 378689.8652 426364.6067 499744.9291 556795.1401 394517.5972 374212.2747 696141.5193 553931.791 418087.1035 517584.3167 404402.7147 391017.6158 420292.87 395125.1557 269139.9322 326159.3591 151314.2063 476741.0807 C04207;C16842;C19511 N-Benzoyl-4-hydroxyanthranilate;SQ 26180;Potassium bis(2-hydroxyethyl)dithiocarbamate;Bis(2-hydroxyethyl)dithiocarbamic acid potassium salt M+2Na-H;M+ACN+Na;M+2ACN+H Multiple NA;NA;NA 302.0409 237.5 4;4;4 302.0698_161.3 0 1705861.75 741494.4091 789544.8367 777184.8735 773003.2522 0 886074.9432 0 599945.326 0 0 0 0 0 0 657904.4466 0 0 1161581.5 0 0 1371106.377 1297394.048 0 0 1744740.175 0 0 0 0 0 1128627.422 1161058.464 0 0 0 0 0 0 0 0 0 0 0 0 1744528.826 1600871.825 585591.0063 1095601.123 1292135.033 1099880.271 1436165.021 1050893.451 934936.8426 1246057.285 1146021.46 1088089.207 1409622.611 0 1573295.136 1097987.578 0 861120.3036 766044.8429 1373256.926 958437.1862 1045016.836 1005366.408 886231.6811 1063181.335 1639281.03 1434846.92 816888.6227 835829.6887 1348776.892 1189424.789 1216263.571 1115545.383 1481707.351 955971.8132 1449224.122 734025.1852 0 1158633.232 0 1206345.327 982896.0099 412230.5686 849767.0144 555436.7906 0 0 0 281640.1315 1357082.765 1326985.227 290359.8593 1286247.708 1152806.223 930309.174 947369.4659 915803.9933 985914.312 1094603.775 963657.2447 1301377.615 2179877.777 1551629.647 1395219.456 1091537.785 1329305.165 0 952653.8718 0 1276930.863 1150027.546 1482877.242 0 470810.434 1223070.793 487654.1636 1227896.575 1509710.847 1609801.029 896886.0428 1305502.354 751772.1045 0 1535566.152 0 1124940.086 983275.7004 476573.2162 0 873822.344 761289.7095 1032032.192 658885.2205 0 0 451968.6214 841750.6617 493721.1385 981163.231 1087319.762 1074972.98 250525.4739 584070.6478 688614.8951 1195340.527 1410226.071 985399.2682 806146.3934 1214786.187 0 0 0 0 909139.3095 0 0 0 0 0 0 0 939031.8333 896994.2779 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1002727.939 1225459.076 1535972.84 1359291.59 C18593 Fenhexamid M+H Unique NA 302.0698 161.3 3 302.1242_44.3 0 13766056.37 0 0 1106383.423 1005684.383 727741.2549 2293754.985 0 1765331.245 1296522.762 2019163.975 2433594.801 1487354.861 646160.6136 2611846.233 2188735.357 899371.141 790149.0074 0 1619540.397 1447369.651 283599.7596 708162.5526 1410166.712 2118803.091 1180086.654 2141078.116 1540926.283 0 1656400.326 735007.9226 2110697.382 373764.5017 0 2512583.269 2203722.143 734335.3867 746922.5701 0 0 788141.8486 2500924.109 0 737282.3655 473340.7009 0 0 16436630.55 13934924.36 0 0 0 0 0 724614.1287 0 0 0 539343.0104 0 0 0 0 0 0 0 2319738.983 280345.474 0 0 0 3462022.646 1544963.85 0 0 0 0 2233772.454 0 0 0 2538207.751 3293382.722 0 5802195.26 0 0 0 0 0 1533306.15 0 1614999.691 0 0 8985677.526 9579984.611 0 0 2034587.185 0 0 0 2324210.89 211904.4004 0 2308911.202 0 0 15882123.05 0 7092517.877 759234.613 2204354.951 256217.1753 3744002.888 5746349.484 0 0 0 0 247908.921 498038.7688 1031798.699 4218199.645 0 0 6671416.535 1694361.342 1652078.467 0 1695172.001 4000436.11 1629342.484 0 0 2603750.147 5158401.75 0 0 2402302.877 0 0 9819744.528 8573709.494 0 0 770165.1996 0 0 0 2526248.959 0 1217774.746 0 0 10608493.02 0 1118408.442 0 0 0 0 0 0 231378.3463 0 0 922844.5922 743828.473 0 0 0 0 2085445.267 0 0 0 449587.9383 8546138.014 1357834.034 0 0 0 0 0 0 0 8772807.869 0 - - - - - 302.1242 44.3 4 302.1345_91.4 478901.0935 7596236.191 1451878.675 429900.7287 805967.7214 744451.7082 0 0 478894.7882 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 763974.1958 627078.6459 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 714791.123 632130.8315 495657.0058 247896.2316 723181.03 0 0 316427.85 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2878876.477 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301083.3323 322564.434 0 212435.292 0 0 0 0 0 2021425.484 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261464.8056 218627.6158 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1208963.72 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6585.273692 0 0 0 856449.8331 - - - - - 302.1345 91.4 4 302.1441_16.9 244246.3591 11485866.36 4854453.912 6662323.899 0 0 2272385.503 68899.40772 19037.17765 0 0 3500853.989 6351954.932 0 0 2403835.539 3124686.07 325383.4399 0 0 3370890.944 0 1640670.893 0 0 0 0 0 1151728.268 0 0 0 0 353749.2713 0 0 0 271867.6571 0 0 0 382049.6964 1066110.638 0 0 0 5795872.453 8185264.229 8251497.442 8754762.994 4288404.207 4982561.926 601998.0861 683839.9619 423170.8827 7856592.024 492844.2852 407049.6586 384004.2304 739153.4764 353423.1297 378411.9244 286713.4891 421992.6527 448986.5054 369993.9816 334162.2024 341814.2075 1003578.534 429041.6823 434812.4934 398307.0737 523306.8097 462564.432 738587.1953 423709.9233 488601.1832 434649.3711 447431.5559 450270.0117 455418.4585 450663.2358 393630.6881 1405001.308 1571467.432 3263027.505 426043.309 440168.2881 456957.3841 434875.6272 432792.8537 699211.2721 409317.9877 412295.2096 7371507.231 9431453.49 10211500.38 10769281.51 7372432.443 4647626.246 221160.2192 473404.7757 189699.4317 204920.5787 204831.1887 195374.8328 182895.4388 239999.0721 244647.3512 236698.5453 5338233.589 274625.4385 293920.5599 216491.5771 243849.3989 2391810.985 219285.7907 2128957.494 186698.8273 170540.9838 260810.0267 199245.5226 156098.1164 134262.8009 163814.9915 196567.6196 233501.9043 253482.1188 2074154.186 224818.651 5078357.578 235618.9628 167771.6199 231695.8125 224071.7787 221822.5334 238401.7869 2807464.056 240277.5961 6658630.297 295311.4542 219072.8423 4665994.68 4479677.998 10208232.01 13324353.15 5403009.479 6025424.863 639822.8718 604079.6128 461891.5032 439863.1629 447236.9389 480659.41 468201.3894 517686.1351 545195.2855 431982.2517 342011.4788 459916.88 495026.4154 454457.9493 480345.6739 481063.0083 299522.6974 345192.9898 683953.7863 456333.3334 528822.4005 651150.5827 471337.188 438385.5165 2360682.787 460185.685 414634.9484 435139.9298 416888.535 464240.8125 504093.8978 459757.863 466661.2302 0 534061.755 497759.3971 493695.6741 508930.0446 486016.7574 7269818.04 5254801.387 11705385.59 383647.7417 C01677;C19705 Coformycin;Oxidized dinoflagellate luciferin M+NH4;M+2H Multiple NA;NA 302.1441 16.9 4;4 302.182_98 2322779.765 2935426.16 738544.2382 1163219.702 337663.9559 313524.0902 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3609415.381 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 543134.5559 606913.9325 2309879.593 864386.161 675095.0973 880852.6231 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 878454.6374 656885.7722 530287.7232 313523.072 364391.4438 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 533275.296 0 0 0 0 3136350.415 0 0 0 0 0 0 0 0 330179.128 0 661366.168 464179.0456 394980.3836 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1525751.687 0 0 0 0 0 0 0 0 0 0 0 435123.4807 1236008.017 608769.9323 1354427.252 C11956;C11971 Avermectin A2b aglycone;Avermectin B2a aglycone M+2H;M+2H Multiple NA;NA 302.182 98 4;4 302.1961_27.2 0 6941147.219 1804520.31 3421224.263 628189.7743 0 7770456.903 12599776.64 9882712.85 31145390.23 21586169.84 21535635.98 11245749.96 27004214.28 14248268.71 16692626.8 16128349.75 15606764.29 23428156.72 20220100.05 13918272.05 9512847.15 3096930.953 19507518.39 0 0 21975895.26 26179134.85 12372476.73 3244208.901 19019768.02 19438518.37 6957343.914 18961063.62 4972559.515 5268263.115 15959661.72 5776888.618 4638985.71 4134217.064 9956578.511 21904340.14 28169296.91 28402758.75 0 0 0 0 8452239.614 9654151.981 2348374.338 0 0 0 17796171.56 17132897.63 18736744.26 17583999.65 10360034.97 9807418.394 16262563.29 18441642.45 45781978.21 13416327.26 16656717.95 10848224.57 22462909.87 21404061.42 21380165.3 13075492.71 13932774.37 3431130.547 0 0 23922802.72 21115255.39 13654574.38 7653568.921 4118868.539 17607736.43 13615721.8 7601519.39 13111600.54 7997792.426 7938082.496 0 18481665.17 17207011.15 5501438.804 25552589.43 7138333.029 9606436.905 0 0 0 0 11304403.62 11679799.54 0 0 2201978.911 1208086.237 13346817.24 0 5405335.931 12062328.39 9206713.594 5968796.958 13257015.75 16393904.76 8352343.231 10245124.01 12555543.52 22837990.17 13685545.38 11220858.22 11233981.83 27861916.94 15024793.03 29585716.41 1673838.931 999726.9025 4669145.221 10289341.8 11526754.31 29773486.6 8871532.483 20894427.88 30043265.41 2401865.302 14686778.57 19495165.55 12797699.12 6082153.647 13963353.66 9958731.918 31372657.4 15957949.91 8441671.491 32282402.09 1222906.928 2540314.697 0 0 12388995.76 9730726.115 4302497.789 4010520.026 4830429.93 4653731.408 20501457.92 16845766.31 13300140.26 15321690.22 13442742.49 17063686.46 6076662.111 7547460.58 15601006.91 10104846.54 20439159.57 16855555.48 9676541.512 4009280.387 3987392.581 21845241.41 10014621.15 4815474.645 4647217.872 21841318.3 11883766.52 13331988.09 11034102.16 6234228.414 11069562.68 4008398.216 8006901.343 6679410.738 6698972.281 4678488.788 9243927.727 65868058.89 5423671.638 17957175.8 15361580.97 4799844.745 4845738.289 4015004.802 4682832.438 7775530.737 5282729.066 - - - - - 302.1961 27.2 4 302.2148_26.1 15958507.25 21590662.77 9284777.37 10005581.68 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9092462.703 7854190.365 20997523.37 20839638.39 10405066.58 9644633.876 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9303618.03 9158942.476 22374040.1 21228915.27 12794836.31 10456414.88 0 0 0 0 2234265.81 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3522338.092 0 0 0 0 2261219.913 0 0 0 0 0 0 0 0 0 0 0 0 10800176.28 9378134.451 22543614.49 17931296.81 9757385.619 9564576.219 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2781716.076 0 0 0 0 0 0 0 0 0 0 0 0 8909909.537 9605352.639 19362830.2 25992443.06 C00777 Retinoate;Retinoic acid;Vitamin A acid;all-trans-Retinoate;Acide retinoique (French) (DSL);Tretinoine (French) (EINECS);37-Dimethyl-9-(266-trimethyl-1-cyclohexene-1-yl)-2468-nonatetraenoic acid (ECL);(all-E)-37-Dimethyl-9-(266-trimethyl-1-cyclohexen-1-yl)-2468-nonatetraenoic acid;beta-Retinoic acid;AGN 100335;all-(E)-Retinoic acid;all-trans-beta-Retinoic acid;all-trans-Retinoic acid;all-trans-Tretinoin;all-trans-Vitamin A acid;Ro 1-5488;trans-Retinoic acid;Tretin M;all-trans-Vitamin A1 acid M_[+2] Unique InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-N 302.2148 26.1 1 302.2196_25.9 0 22920174.63 12703758.12 11981796.05 0 0 0 0 3722088.259 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11689039.25 10813011.61 23566715.49 20717254.9 11481529.74 12000776.08 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12120434.91 13215112.33 23325233.26 20582891.69 12144287.61 12002682.57 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12413264.37 11472649.99 23119274.76 20292109.5 10096732.66 10879796.96 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11023777.62 11124626.87 21876689.58 0 C00777 Retinoate;Retinoic acid;Vitamin A acid;all-trans-Retinoate;Acide retinoique (French) (DSL);Tretinoine (French) (EINECS);37-Dimethyl-9-(266-trimethyl-1-cyclohexene-1-yl)-2468-nonatetraenoic acid (ECL);(all-E)-37-Dimethyl-9-(266-trimethyl-1-cyclohexen-1-yl)-2468-nonatetraenoic acid;beta-Retinoic acid;AGN 100335;all-(E)-Retinoic acid;all-trans-beta-Retinoic acid;all-trans-Retinoic acid;all-trans-Tretinoin;all-trans-Vitamin A acid;Ro 1-5488;trans-Retinoic acid;Tretin M;all-trans-Vitamin A1 acid M_[+2] Unique InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-N 302.2196 25.9 1 302.2325_13.7 9862160.946 11950162.07 8651456.968 6886779.268 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3148118.09 0 0 0 0 0 0 0 0 0 0 0 9236302.149 5398815.37 10308190.52 12975987.7 13683589.24 12532702 663404.6604 669384.1527 668344.7307 1830737.002 681309.7131 653741.5959 4981002.294 0 0 0 0 0 0 715449.3317 0 687377.4891 0 0 674676.0861 678237.9503 661617.0071 693808.209 0 653608.9888 0 668301.1338 674806.8767 659351.0598 0 672339.2939 683900.8204 668046.8187 668284.24 675680.4489 0 679600.8974 689162.9625 647713.0571 672929.6681 0 661822.639 677992.7179 8441551.411 11323885.42 13709213.66 11908244.71 18599121.66 8489073.822 968448.5849 954179.2809 935345.8256 956726.5486 963319.7231 0 916448.9504 975374.9763 0 967281.0697 0 971304.162 954006.3932 0 943043.7231 0 949072.6056 973405.1869 976991.2459 952458.3577 996074.1952 975569.2133 977226.7164 967799.3142 978294.8107 0 0 0 0 947777.4131 946961.5339 0 916934.9615 971462.3982 887196.605 976274.1597 0 1006700.09 973029.8993 0 976021.7353 969754.2427 10649288.3 10611835.72 13718225.99 10623945.74 10501711.11 14284845.32 699716.3995 682391.1056 0 0 682467.8041 676230.8694 686973.2627 685984.4121 655934.4154 655507.1424 0 1302671.981 649365.9985 671312.6217 682177.7983 677348.0994 676505.733 0 0 690185.0519 690814.111 0 0 690164.6429 0 671394.0932 622693.3676 619295.2636 671370.557 661333.5921 664456.6679 674073.4372 663011.4121 0 678748.7516 0 0 662682.5634 671411.0459 14105986.15 11217985.21 11849673.42 16228488.71 - - - - - 302.2325 13.7 4 302.7456_58.5 0 28129748.6 20556277.21 20322873.51 6478515.323 4803113.614 3059779.37 3251395.927 8826474.728 5073336.657 4282400.162 7577286.951 8138397.278 9948850.954 2789263.87 5747096.537 6581874.505 1660032.785 5945807.387 13859380.36 16642937.5 19015459.85 0 1195283.364 9303998.313 2541014.053 1213049.785 5518990.921 7197042.203 11964359.11 1960676.545 1816778.437 4211062.227 5036610.899 4849256.6 6898142.391 2199612.292 4200288.308 1890715.81 3946272.024 2179048.93 9192908.88 2985331.984 5921252.65 3111351.398 5866820.936 25427737.24 24009068.23 34074966.7 36295222.63 28729053.86 27391998.07 1991968.31 2733842.937 4100583.47 2548891.412 2661316.096 4848267.775 4604183.196 4486524.254 4678265.901 6746047.289 4804773.637 3905109.064 3708498.775 3814410.285 3248212.935 5483214.69 6113051.408 4176294.651 3689706.534 5126462.048 1725344.135 1715956.407 3399388.27 4458160.749 4412295.232 4124082.711 4758156.824 5468127.113 3662051.997 4402435.709 5887174.526 8906008.885 10119856.21 3415862.039 6280051.749 3950063.467 5941887.744 3801744.807 4287386.416 8731782.387 5287928.928 6520235.357 27740021.97 27927925.04 38377508.14 36440135.39 27480303.25 27426483.45 845575.5761 1385064.818 2016615.985 5524045.287 3591955.181 2281663.557 3371141.72 7111564.902 1781522.393 10221434.77 4255538.422 3175900.54 10523255.08 3051806.168 2824853.481 3410014.912 4740513.796 4030745.833 5379220.311 6134367.108 856242.6211 2396479.012 8639239.55 9349912.182 5235031.996 4593106.767 6470697.543 4191892.502 5776143.454 5744561.665 6592758.552 4600206.202 6653046.721 5188103.632 3910709.612 5350424.844 5194761.729 2943148.949 5424942.822 5826352.781 3427825.004 5183962.73 27284032.16 25833678.21 38582598.18 31690269.14 26367400.89 25408619.14 724643.378 585097.7498 6410202.769 770619.4849 1566284.093 3462423.119 4830316.025 4045491.914 12585001.81 4292026.794 3483611.729 5153074.581 5106782.36 11386158.12 14914380.1 6311791.512 14723989.47 5928746.504 3471494.426 614326.5909 1014220.738 2987897.289 6772280.2 3303075.276 1026101.881 4696213.798 9713618.713 8928191.701 6093120.996 4304612.095 3676689.336 3751436.474 11828736.65 5878275.029 4008645.768 3630378.901 3753626.121 2348241.566 3037604.718 24457080.25 23185890.84 34544778.4 6857756.393 - - - - - 302.7456 58.5 4 302.8807_66.3 2591966.362 3383711.554 2488201.605 2732350.785 1975918.841 2493540.862 2276088.574 0 0 0 0 1780204.028 1352766.749 0 1078147.423 0 1642502.864 0 1903792.826 0 0 1656428.793 1913057.09 0 0 0 0 0 0 0 0 0 0 1760874.626 0 0 0 0 1397584.615 1430973.677 1594650.372 1772977.69 1446375.346 0 0 0 2365965.113 1502913.105 2488445.592 1804155.949 1128419.291 1251243.335 1752372.367 2144549.581 0 1505705.605 0 2454644.95 2032577.067 2110988.711 1872477.951 2020186.267 0 1893671.571 0 2430804.968 1515448.804 0 0 2116937.758 0 0 1890559.772 1485185.454 937976.6694 0 0 1908260.029 0 3837995.876 2044998.029 0 0 1259732.145 0 0 0 2215946.403 0 0 0 0 0 1353919.082 2044611.713 1156609.967 937029.6808 1424706.639 813735.4121 1527438.065 1788910.698 1729690.366 0 2441157.064 0 0 0 0 0 2200657.724 2224748.844 0 0 0 0 990574.8842 0 0 0 0 1799018.557 0 0 0 1781447.057 0 3378985.968 2196482.769 0 0 0 0 0 0 0 2842131.38 1400528.591 2118571.062 812667.4934 0 2056328.025 0 1234221.627 713814.267 1328600.546 1316137.461 950890.0856 1293343.577 1800371.522 1493850.742 0 0 2629612.53 0 0 1545160.758 0 0 0 4492385.569 1105115.298 0 0 0 0 0 1375598.281 1779875.283 1959770.74 0 1830261.95 0 2126581.892 0 0 0 1779541.856 3034146.573 0 0 0 1449886.659 0 0 0 1870528.813 2089263.405 1679479.652 1877888.819 615893.8959 0 C07294 Methylarsonate;Methylarsonic acid;MAA 2M+Na Unique InChIKey=QYPPRTNMGCREIM-UHFFFAOYSA-N 302.8807 66.3 4 302.8988_26.4 0 56786.34612 0 43789.83811 399143.2602 861822.9341 929988.5227 0 2245410.624 881268.9431 1458990.437 802087.4884 0 1000876.827 152284.7522 5017.285184 627655.7241 0 479986.649 74500.31335 0 1341216.232 16361.12619 1051127.694 9774.028872 656220.9657 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 993775.1028 1250204.111 0 0 0 0 0 0 95388.3539 83405.64293 89398.32066 103712.4136 736830.7106 121289.5422 1332779.385 81396.09533 1239277.111 123363.3509 65070.60365 760105.3919 3297779.762 103073.5049 0 68024.23401 0 62874.61954 0 93801.92463 50857.0013 67817.96382 389391.5934 0 67414.67917 0 0 91715.15794 41535.70459 64608.87577 63849.90728 80200.52161 0 25511.94916 0 0 85452.47783 616968.6936 0 73376.15192 481891.8705 0 517947.1053 1072556.855 1460912.043 1355955.427 0 0 0 0 640618.8376 0 1113460.806 147876.248 100333.3326 0 259107.979 195620.6308 186140.7858 128042.4075 193303.1936 121644.9754 187348.0892 158180.7209 321246.9593 0 150789.083 0 122118.4424 0 0 0 146992.718 191288.5202 116172.7173 0 116078.9243 171274.5972 1348986.255 0 129629.3849 136558.0605 0 0 822804.5891 0 160211.9018 0 173436.7132 192500.7008 180563.4796 189150.0401 2083797.292 0 1008936.399 0 0 0 144049.554 479835.865 153199.9417 170712.9797 0 162218.8374 196977.3741 192352.0736 207234.3599 205856.2749 221147.0064 171409.6141 165631.253 220688.4545 206381.6356 176276.945 226152.2065 0 165037.2613 0 173241.3923 209183.3573 212361.0308 123575.6677 154398.5538 0 0 0 231728.9263 247714.4702 329944.0597 154683.7063 254865.1466 229335.3462 246439.9389 0 246170.5777 443422.5936 203598.7419 3232049.715 1581101.973 0 0 - - - - - 302.8988 26.4 4 302.9061_58.4 0 15995602.01 9855626.107 10638433.79 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11606446.58 11036891.19 16838126.1 20860776.44 10765904 10889221.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9940719.872 9123780.128 19895347.19 19720753.46 12412452.61 12191408.75 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11712977.21 11837184.79 17511246.73 17918917.65 12845652.12 12664980.21 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3644987.145 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12420999.75 12254356.9 17923322.22 4660350.362 - - - - - 302.9061 58.4 4 302.9139_188.5 0 1530561.769 4143486.966 0 212170.0937 205133.7315 4726767.034 5160568.398 0 1909138.373 0 372974.2521 320180.4375 1466207.425 0 3189944.975 3094372.61 4374337.075 964192.9713 120018.0498 1897884.892 0 0 4324959.092 713586.0138 0 0 0 0 2322222.241 2588381.947 3483421.609 1096804.397 0 0 0 3017800.847 1178854.988 2661568.403 257013.4355 1986885.207 2300694.331 953537.5752 3424340.198 0 0 0 3160011.407 0 0 0 0 6459046.656 890967.1014 2162933.803 3464835.772 1398223.283 3013858.572 0 0 5083330.857 1887000.856 2385388.83 1534749.361 1323416.303 1685220.07 3302770.304 691089.6102 611212.0321 2109137.09 0 3157604.04 528374.2992 0 834678.0477 518861.4665 585293.4158 0 577334.6249 1975502.238 3233573.456 4501515.013 0 919391.7708 2206719.774 1322634.185 482715.2505 0 0 743053.0494 0 0 0 0 0 0 1944598.819 0 0 0 0 0 3067960.862 1462332.423 0 5051438.715 7612641.794 2634346.331 577052.787 0 0 5138973.436 2031648.633 1913936.531 0 0 1502175.055 0 926821.1513 0 0 0 52535.59334 2331273.182 1591074.647 2038495.168 0 4958827.885 277750.6142 0 0 1283563.589 1150514.776 0 3792119.708 0 0 1676721.99 470067.3343 172637.6685 0 2522164.539 0 0 0 0 0 0 0 0 4259968.934 0 0 3534164.435 952431.4807 0 2959871.52 2144759.317 0 437488.846 2066411.056 3635209.206 0 1230719.854 0 0 0 0 0 2188665.541 0 0 1038799.822 0 0 2189225.108 0 0 1618562.266 0 0 0 1567564.344 0 1884138.655 0 0 0 0 1426462.249 0 - - - - - 302.9139 188.5 4 302.9139_261.7 4220929.382 2223199.772 2371539.387 0 2366994.258 1507883.691 3344256.993 4115414.201 2786632.708 0 1328067.299 436845.492 0 2055792.189 0 0 1036821.865 1415092.179 1659185.861 2853216.254 531418.75 0 0 3235105.643 0 0 0 0 1283770.576 399501.6142 0 2093401.741 498583.7174 1387180.548 0 0 982997.3888 2100530.93 851067.3497 204061.9706 1060076.209 1107234.136 290240.7524 0 0 0 0 0 0 0 0 0 0 961309.6136 1564644.736 0 0 1006527.152 0 0 311123.7354 2912668.406 1545100.721 5742125.369 0 1728770.706 871795.7957 475885.6472 641661.7276 2567764.983 0 1781186.72 127494.3329 0 0 0 500934.7662 0 0 753950.7679 2368930.468 4013404.49 0 0 0 1931079.722 701568.1271 0 0 665575.3403 0 0 0 0 0 0 1651745.809 0 0 0 190776.001 0 2154525.041 918006.8353 716591.0066 4953469.12 2402600.186 3322015.851 3319862.574 0 2188340.904 3330704.421 2569454.126 1337459.893 0 0 0 0 2328475.754 0 0 0 0 1007347.285 1238582.862 0 0 1393136.151 0 0 0 0 2553945.6 0 1475262.525 0 0 1529531.157 458053.5653 0 0 1069090 0 0 0 0 0 0 757892.0579 1401860.873 3561750.736 0 0 1654419.354 3223127.853 0 1480336.882 2022022.244 0 0 462852.1602 272828.2659 0 1640414.702 0 0 0 0 0 3436819.384 0 0 402145.0168 0 0 0 0 0 1031222.957 0 0 0 1812269.853 0 1736157.659 0 0 0 0 4811934.579 0 - - - - - 302.9139 261.7 4 302.9289_67 0 954267.6656 0 0 604066.6506 613039.2538 1542559.115 0 0 1144243.489 0 1002289.557 1419246.121 0 2658327.466 0 1995107.522 1658203.719 1534324.801 0 1026413.234 1668906.379 351502.0634 4102383.754 403165.2393 954555.2969 2533453.178 0 4063810.071 0 1638548.066 0 1432949.166 696980.3748 2289585.97 0 0 2682430.064 1391591.89 821014.0478 1459725.028 1646221.659 1980760.108 0 543693.9553 527992.7001 0 0 0 0 0 0 370745.7204 676106.6794 0 1834444.636 0 2934148.53 0 0 2351273.618 2430689.781 0 4020817.85 0 1543643.061 1063734.503 0 0 1501335.151 1836389.452 0 385218.1458 339868.6621 1610248.566 0 1587145.773 1089715.607 1768171.528 1669218.721 1718122.18 0 0 2024437.938 1021118.11 0 0 1408744.629 1781197.189 632302.4399 1091046.717 1844345.46 983150.2763 417078.2647 0 0 0 0 0 0 486189.3624 510255.0916 0 1409983.705 0 0 2231702.412 0 6020890.364 0 0 981868.7745 0 0 1685765.836 2467799.96 0 0 0 0 480139.5186 678494.5578 1948850.38 0 0 0 1535840.415 473550.882 0 0 999298.3369 0 1426002.444 0 828327.0227 1051353.582 1361055.633 1400888.068 2048074.377 601027.6535 632496.1718 529976.8036 0 0 0 0 0 0 339595.1192 571154.191 1745003.493 1586494.184 1149977.78 0 794203.3993 1086936.182 2253091.487 2433827.705 0 1461321.247 2292543.565 0 2729479.355 2439995.812 3188420.128 1372954.112 1543120.671 388998.9687 494828.4675 1035022.786 2602002.14 1867313.088 734532.3276 0 2648195.791 1247303.835 1638337.653 893534.072 2816336.91 1715102.369 934808.576 2255640.421 490622.6405 669256.3784 374818.639 702052.078 323806.3066 0 0 0 0 - - - - - 302.9289 67 4 302.9659_196.7 0 0 0 0 1978520.234 1610485.667 0 0 0 0 0 977233.442 0 0 895278.7112 0 597564.8731 0 945029.0735 0 0 25604.22976 1298130.916 0 0 1595462.263 0 1178435.162 1130346.049 0 0 339492.5215 960671.4478 724294.4251 1601627.356 0 0 0 1010568.242 1599533.543 653057.6524 1095497.063 1933983.576 0 1786179.98 2040292.98 0 0 0 0 0 0 249830.0056 519234.8923 1287237.509 0 0 219900.6006 681604.3776 585910.3506 0 927089.5951 0 0 1206529.446 496842.3415 0 0 852963.3672 762735.8101 696544.4994 0 1126384.978 1193367.021 512215.3749 1614002.058 211166.0309 582058.3282 1165061.191 1415130.253 525978.9393 991095.3966 1472046.01 1344460.888 1699466.134 610751.4353 1293962.679 879352.3135 1631121.881 2267679.264 1004739.895 1190692.801 2738776.002 3050783.177 1363755.019 1252310.432 0 0 231408.9259 0 792736.4561 763781.5193 1018131.211 595109.3308 442747.0464 614731.8513 517996.4799 933588.7336 1285494.165 969131.7898 1153209.928 1313018.137 1088746.789 1071325.741 1221607.414 505409.3765 1262741.368 1984140.128 1769044.514 1730212.884 399619.6169 754741.9765 2007196.287 771190.9753 1393269.332 977192.8287 1550209.478 1846345.513 1483471.77 1395104.35 1361870.395 1061623.966 891937.128 1224186.959 1331143.372 1728076.118 1181382.901 1706701.036 2229437.045 2211099.779 2352492.944 1520562.295 0 420276.9569 0 176617.9051 0 0 715984.2587 709163.7825 1215009.28 0 983405.9369 0 1678406.287 889244.9962 1713783.409 1149698.247 1103664.757 1518152.882 2002627.017 1678857.781 923055.7813 684453.5876 742702.1431 1157049.958 2056276.446 825276.3596 849128.0214 1667673.512 1890232.527 1997584.177 1341805.176 1590519.862 1328191.452 1662296.149 1636886.625 1753324.833 752766.5686 2297067.205 1795686.636 1947006.851 1379913.489 1746318.203 1550988.301 1804315.311 2146422.981 0 0 0 0 C19024 Chlorfenson M+H Unique NA 302.9659 196.7 2 302.9701_64.1 1894135.824 987934.1979 1034447.543 1074149.996 9043459.689 4489287.273 0 1896304.436 0 591619.0164 1068168.742 1191646.562 1804523.117 2514951.406 2181331.001 2289977.95 466840.6391 0 2015510.585 0 3079823.037 4286919.525 808737.9025 1971396.663 4113861.051 5198224.288 0 0 0 0 0 0 1370050.113 2587409.13 0 0 0 0 0 0 299798.94 2277084.273 2191494.742 0 0 1976910.503 0 657914.0705 1509544.87 1435911.348 3843928.389 3219030.259 0 0 0 1452360.549 0 552908.4074 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 736407.2355 0 0 0 0 0 0 0 0 0 0 577616.2868 0 0 844713.5999 0 1989287.056 1567266.475 8308867.195 2418499.906 3604453.786 2981114.105 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2411743.161 4187884.488 2718041.485 1181379.844 943263.4024 1243981.232 0 0 0 0 0 0 0 0 0 0 0 0 187793.8019 0 0 0 0 170813.8494 0 0 0 0 0 0 0 0 1667419.863 0 0 0 0 0 0 0 0 0 0 0 0 2929036.969 1764480.364 827052.5745 6542687.02 C14431 Methidathion M+H Unique NA 302.9701 64.1 3 302.9872_52.2 1413436.999 10447642.72 6833660.458 6144857.632 952218.9658 965744.2116 518574.0978 1072666.833 0 1445231.2 1201484.472 967246.9303 0 1590154.542 2068735.727 654978.6658 238055.4627 573363.0819 1675785.15 1441724.338 1943145.732 617522.644 307091.1221 1420979.227 237180.4964 0 599051.9533 1039832.209 0 0 2091297.627 634759.9859 0 0 610936.2323 1794624.831 0 2470121.767 877112.5717 2815640.436 563725.6252 0 799373.8933 1044067.756 1718225.228 1456023.358 4383631.399 3372668.643 7038206.672 10716993.16 3401349.338 4533700.083 801788.6854 785126.2731 844784.0753 1041892.613 0 1250793.962 868891.1599 1625217.082 2262289.128 871609.0342 0 869857.6176 1675704.131 915803.5134 1657257.596 1389036.106 1889174.273 1207037.567 721606.7861 628297.5539 1037540.79 932342.9304 1110494.065 1426219.852 491989.7071 1018734.942 965600.9597 1575262.552 2721209.118 1212023.715 1102017.521 1693011.002 3317320.955 1119799.329 1224080.482 2372490.64 1784993.313 1509893.528 899618.8021 1804329.607 954672.3409 1619393 3926394.289 7637032.561 8731189.802 8497851.312 5182082.916 6227990.423 824785.0976 875057.8781 1113827.501 451309.2268 0 2548145.456 937166.4627 0 754835.3225 0 0 1353836.633 2408013.858 2963015.137 880071.1316 6409875.591 688571.5539 998600.5836 1306907.715 1245607.403 1079309.934 914209.6301 1956331.537 2845349.175 4628390.083 902639.0721 927649.7837 446449.938 0 766052.2189 899728.4785 647715.858 916182.0383 590300.4023 685795.4465 1126678.558 1326064.719 1102068.595 1503822.989 663452.2708 1094281.266 1145282.373 6422667.196 5870644.261 5760588.797 6456256.571 8550952.928 5486956.101 893243.0173 810746.7558 770564.6889 2139729.985 850810.5037 964286.551 1033675.665 659620.0532 967226.4527 0 1005625.893 711337.0234 866588.863 3000876.374 1215931.161 0 4107055.833 743022.1195 1479827.407 940570.9345 850026.2572 527991.4255 1850770.924 1222678.068 682788.743 1743968.474 1151854.123 0 1246631.004 964642.1898 0 1916084.684 1434342.469 740467.0101 535909.9291 1606534.376 1201791.877 1125977.737 1150035.353 8211031.478 5575444.347 6286910.116 0 C01236;C01286;C02740;C04442;C06893;C20668 D-Glucono-15-lactone 6-phosphate;6-Phospho-D-glucono-15-lactone;2-Dehydro-3-deoxy-6-phospho-D-galactonate;2-Dehydro-3-deoxy-D-galactonate 6-phosphate;Photinus luciferin;(S)-45-Dihydro-2-(6-hydroxy-13-benzothiazol-2-yl)thiazole-4-carboxylic acid;(S)-45-Dihydro-2-(6-hydroxy-2-benzothiazolyl)-4-thiazolecarboxylic acid;Firefly luciferin;2-Dehydro-3-deoxy-6-phospho-D-gluconate;6-Phospho-2-dehydro-3-deoxy-D-gluconate;2-Keto-3-deoxy-6-phosphogluconate;2-Dehydro-3-deoxy-D-gluconate 6-phosphate;2-Deoxy-5-keto-D-gluconic acid 6-phosphate;6-Phospho-5-dehydro-2-deoxy-D-gluconate;DKHP;3-Dehydro-D-glucose 6-phosphate M+2Na-H;M+2Na-H;M+Na;M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=IJOJIVNDFQSGAB-SQOUGZDYSA-N;NA;InChIKey=FZWLAAWBMGSTSO-UHFFFAOYSA-N;OVPRPPOVAXRCED-WVZVXSGGSA-N;NA;NA 302.9872 52.2 4;4;4;4;4;4 302.995_106 8168683.226 0 0 0 0 853703.798 0 0 0 0 581658.925 0 0 0 0 545198.3577 0 0 0 421266.7357 542601.7445 615693.2869 0 0 0 0 0 0 0 0 495722.6672 0 0 497842.9253 738057.4926 0 613121.9818 0 562111.4942 595620.0097 665203.8465 0 779615.1156 738285.8281 586700.8652 0 0 0 0 0 0 0 1426829.608 1910570.54 0 0 0 0 0 0 0 0 0 799544.2015 0 266548.1084 494268.1364 345734.5452 0 345248.3784 0 212522.9791 1047968.283 1881083.778 1865452.769 601695.4549 412994.9748 1464828.33 625945.0442 336064.6752 0 0 329608.3554 200761.7216 129898.5598 0 161820.5076 368095.7308 4385676.762 503072.9154 617432.1518 1375973.578 902844.3868 2812275.652 0 0 0 0 9306712.701 7455172.079 909200.1839 915571.013 0 0 286995.408 140943.8256 0 1000643.054 461081.9419 171056.8127 0 427258.4445 0 303304.6083 0 619440.8645 997431.683 279322.5968 411736.9573 385462.7355 1148326.833 753281.8532 189233.4828 420843.1981 0 0 452049.5448 373916.1804 0 0 479341.6169 322564.089 0 0 0 633965.3221 1184476.965 2137106.487 1858260.777 1508857.905 908654.4063 792660.2893 2447027.514 4075545.535 472929.563 0 0 0 1011878.673 0 1569486.166 875470.0709 855914.9357 1029396.371 1034438.946 650264.8293 0 0 0 929181.9229 195532.2236 339888.7225 0 0 0 0 1377159.253 853097.6003 1083424.087 1365733.902 0 1053918.221 876445.1659 0 100292.6227 400114.6645 0 1011050.863 598050.2228 1137824.302 0 879549.9724 1486755.552 910435.0785 1873407.481 1276919.665 1263896.809 0 8024386.234 0 4858500.938 C06640;C06648;C14238;C19168;C19305 Bis(4-chlorophenyl)acetate;DDA;4-Chlorobenzaldehyde;11-Dichloro-22-bis(4-hydroxyphenyl)ethylene;Dihydroxymethoxychlor olefin;44-(Dichloroethenylidene)bisphenol;Benzoyl chloride;Trichlormethine;222-Trichlorotriethylamine hydrochloride M+Na;2M+Na;M+Na;2M+Na;M+ACN+Na Multiple NA;NA;NA;NA;NA 302.995 106 4;4;4;4;4 303.0246_121.8 0 4383471.973 3224509.783 1540872.72 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 521174.306 0 0 0 0 0 0 0 0 0 0 0 0 2583812.222 4423239.373 932331.7002 6070773.931 1174245.946 1268361.772 0 701047.4385 0 0 0 0 0 683694.3135 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1242089.445 983003.314 0 1559433.387 756873.0574 643622.5904 0 0 0 0 3383178.432 0 0 0 0 0 0 0 0 0 0 1651643.147 0 0 0 0 0 0 0 0 1087263.567 0 0 2083467.135 37629.42426 0 506310.7489 2216828.429 0 0 2201862.266 631399.8627 0 0 0 0 0 0 1171539.022 403451.646 1246059.879 3648963.237 808159.9791 3180396.576 0 0 0 0 746509.3499 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 767068.9674 670418.0197 2728968.599 0 C01964;C10066;C10070;C10081;C10087;C10362;C16838;C17671;C18977;C18978;C19357 Tos-Ph-CH2Cl;Gentisin;17-Dihydroxy-3-methoxyxanthone;Isogentisin;13-Dihydroxy--7-methoxyxanthone;Mesuaxanthone A;15-Dihydroxy-3-methoxyxanthone;Norlichexanthone;136-Trihydroxy-8-methyl-9H-xanthen-9-one;Kigelinone;Alternariol;Norrubrofusarin;Demeton-O;Demeton-S;3-Carbethoxypsoralen M+Na;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple NA;InChIKey=XOXYHGOIRWABTC-UHFFFAOYSA-N;InChIKey=FVIYCYAHKMJVJK-UHFFFAOYSA-N;NA;NA;NA;InChIKey=CEBXXEKPIIDJHL-UHFFFAOYSA-N;InChIKey=RVRLLYKHCMHGKV-UHFFFAOYSA-N;NA;NA;NA 303.0246 121.8 4;4;4;4;4;4;4;4;4;4;4 303.0542_65.4 0 0 0 0 2192840.375 4914135.281 0 0 0 0 636626.2021 3076994.408 0 1238511.294 0 677384.5752 654832.6188 444760.4903 246822.2104 0 539036.3019 0 685528.8249 0 3418176.215 3538729.323 0 0 0 0 0 0 0 258757.2688 0 0 497759.0678 220393.1567 0 0 0 0 1129119.029 324422.7283 2406017.894 2701258.738 0 0 0 0 0 0 1173901.412 869500.3552 0 274939.5315 0 0 0 162684.6877 3744038.478 0 349154.8654 0 0 0 0 0 0 0 0 0 2700364.671 2084419.839 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 394375.4337 3187340.903 3542332.182 0 0 0 0 0 0 2109449.609 3047064.608 0 0 0 0 0 0 0 0 460991.5987 783611.8215 1104384.253 981595.6107 0 362755.247 0 0 0 0 2304448.871 2073703.724 341030.633 0 2941143.735 2259175.997 0 0 712297.6255 1358422.897 627340.3102 775394.0096 360995.6725 0 0 578079.2581 239901.5826 1583177.885 363421.2426 0 4872193.026 3973405.402 0 0 389479.1059 0 0 0 2846186.766 2053802.249 0 0 0 0 176532.3148 952846.2224 0 0 0 123648.9583 0 0 0 0 0 0 2145145.849 2103380.506 2372313.233 789843.7056 1398501.147 2546988.202 238646.6571 1030458.495 511042.4868 699697.5453 843428.5168 1033015.772 495911.3263 768279.2472 422769.2896 386475.1613 763350.6049 0 0 5797729.759 5166348.877 0 0 0 0 C07647;C16559;C20288 Phosphoramide mustard;Phosphamide mustard;Isophosphamide mustard;N-Sulfonyloxy-PhIP M+2ACN+H;M+2ACN+H;M+H-H2O Multiple InChIKey=RJXQSIKBGKVNRT-UHFFFAOYNA-N;InChIKey=BKCJZNIZRWYHBN-UHFFFAOYNA-N;NA 303.0542 65.4 4;4;4 303.1333_30.9 0 0 0 0 0 0 0 0 0 4923935.826 0 2893664.792 4688557.673 0 0 0 0 0 0 576978.9258 0 0 0 0 0 0 9184924.002 0 0 0 0 0 0 0 0 0 0 2697764.143 4743591.31 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3565983.34 2549316.686 0 0 0 0 0 0 0 0 0 0 2469456.977 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2731972.32 0 13513605.02 0 2091768.456 0 2583323.912 1756993.605 0 0 0 0 0 0 0 0 0 0 0 0 8747252.031 0 0 0 0 0 0 3511539.476 0 0 0 0 3255700.754 0 0 0 0 0 0 0 0 470468.7004 0 0 0 0 0 0 0 5672750.16 0 0 0 3567413.121 1134767.65 0 1695661.347 0 0 0 0 0 0 0 0 0 0 1855794.515 0 0 3255603.673 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 735237.8567 0 0 0 0 0 6636970.26 0 0 0 1652265.811 0 0 0 2967083.666 0 0 0 0 0 0 0 C02709;C03005;C03522;C04350;C04353;C06804;C07301;C16571;C17755;C17756;C18623;C20634 N-(Acetyloxy)benzenamine;N-Methylanthranilate;N-Methylanthranilic acid;2-(Methylamino)benzoic acid;N-Methyl-4-aminobenzoate;(E)-4-Hydroxyphenylacetaldehyde-oxime;(Z)-4-Hydroxyphenylacetaldehyde oxime;(Z)-4-Hydroxyphenylacetaldehyde oxime;Acetaminophen;Paracetamol;(R)-Mandelamide;2-Amino-3-methylbenzoate;Dopamine quinone;2-Descarboxy-cyclo-dopa;Indoline-56-diol;56-Indolinediol;L-Phenylglycine;Phenylglycine;O-Methyl anthranilate 2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H Multiple NA;InChIKey=WVMBPWMAQDVZCM-UHFFFAOYSA-N;NA;NA;NA;NA;NA;InChIKey=WNAJXPYVTFYEST-UHFFFAOYSA-N;NA;InChIKey=VGSVNUGKHOVSPK-UHFFFAOYSA-N;NA;NA 303.1333 30.9 2;2;2;2;2;2;2;2;2;2;2;2 303.1413_34.9 0 0 0 0 0 0 0 0 0 0 532204.7757 0 0 0 0 0 0 0 0 0 0 0 0 1238440.009 0 0 0 1784321.646 0 0 0 1004076.266 0 0 0 1733090.619 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2533476.967 0 0 0 0 0 0 0 0 0 0 0 0 1964355.603 2027918.236 0 0 0 0 0 2578785.937 1279546.056 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1789350.907 0 0 0 2034940.464 1820394.46 0 0 0 0 0 0 2881250.762 0 1192466.699 0 0 0 0 0 0 0 0 0 482228.5756 0 0 946891.202 1515049.793 0 0 0 0 0 0 0 1614161.728 0 0 0 0 0 0 0 0 0 374182.6063 1465661.403 0 604955.2435 0 0 0 0 0 0 0 1313887.121 1647366.026 0 0 0 1432522.823 0 0 0 1345494.23 0 0 995929.1861 0 1569529.377 0 1003737.81 0 0 0 1379973.627 0 860354.7022 0 0 0 0 0 0 0 0 C07195 Vidarabine;9-beta-D-Arabino furanosyl adenine monohydrate M+NH4 Unique InChIKey=OIRDTQYFTABQOQ-UHTZMRCNSA-N 303.1413 34.9 4 303.1783_95.2 1620726.96 880125.4631 988112.8068 976958.0564 2202318.96 2166373.385 1082909.244 1003017.661 924915.1386 1236172.198 1728874.622 2674218.059 2099056.868 925398.8454 629741.002 1075950.42 976493.226 989136.4562 433937.2807 1002853.28 1223753.649 1065100.444 1497258.246 1444844.617 1922772.092 1258905.631 1041831.657 1440033.242 1316439.735 798013.8107 1124850.161 1011233.336 1275837.204 1130348.689 843109.7028 2723578.961 1225112.485 1043780.379 535153.9092 1291111.327 997112.7681 1666882.55 1036987.511 989418.0287 1877443.654 1868201.053 1277033.231 1057874.992 916968.5833 1199895.577 2684363.531 3230667.011 903886.2288 1148602.495 1041175.384 647937.8607 1205862.997 1598592.098 874999.1487 935055.205 631353.0029 1127758.405 1057742.996 1398735.877 1428843.664 1071450.386 1601003.024 1500130.591 1159931.601 1231168.64 971363.5287 1301599.163 898672.9739 512122.2379 1325648.993 1472445.74 1424961.977 1229856.165 1179302.466 1027478.156 986676.5604 1480641.781 1418717.711 684759.8419 1241481.825 1594273.432 908741.6479 859285.1683 1216236.232 915134.6524 1117898.212 1387832.355 1294449.222 1327144.081 2137839.253 2049783.315 1161743.722 672064.3826 970710.1981 910037.2428 648218.4219 798362.741 1060299.778 966202.0065 1135459.022 1380275.784 1590731.47 1357181.61 1403080.52 885487.8763 1206326.312 1206836.618 1889830.586 1233856.319 1173568.512 1257332.066 912408.2924 1667690.667 1631130.394 1432460.752 1064862.66 736002.7898 1167363.438 1256727.945 1373528.011 1346057.954 1281472.935 1533978.361 2616299.827 2027258.911 1514707.483 1260174.717 1954087.041 1419452.373 2220577.284 1201610.717 1142678.186 1340309.547 1833158.041 1780529.238 1046487.867 1039363.78 728099.9923 869238.4456 0 1254387.304 896857.9228 0 956851.615 943949.3424 925395.2931 1683016.083 1025226.627 1040045.956 1608226.503 1118994.081 850935.7717 1818295.379 1772362.445 933106.1825 1514099.924 1422417.369 0 0 0 2117189.276 1972710.078 808073.2219 1123291.4 1042126.166 1060218.884 1469947.147 1361436.784 662140.1738 1899541.252 1168933.658 1849362.101 1905945.974 848191.6946 1332374.79 1691733.087 1371641.863 1401571.197 1424731.526 1226012.149 948814.4181 912686.1795 0 782567.792 0 1718837.236 C13870 Tributyrin;Glyceryl tributyrate;Glycerol tributyrate M+H Unique InChIKey=UYXTWWCETRIEDR-UHFFFAOYSA-N 303.1783 95.2 3 303.1994_31.5 0 0 0 0 0 0 0 1654667.752 2851409.744 7502264.573 3275456.104 4282000.422 0 5536272.026 1705674.755 2493229.808 2518870.851 1654340.34 3114559.171 4653611.506 1551211.152 2967754.928 0 3533866.01 0 0 2975074.5 2475304.874 1722911.628 0 3237633.63 3085214.763 0 2704556.707 0 0 1971445.601 0 0 0 939809.6988 4078114.195 5506607.632 6566790.979 0 0 0 0 0 0 0 0 0 0 3358110.846 3036899.605 1799604.523 4669342.97 0 2930910.599 1456489.755 927834.6943 9249467.839 4049534.343 3001667.521 2137049.744 4011273.821 3218016.307 3588220.888 2481768.905 2738221.188 0 0 0 4652518.967 2494971.287 3299392.963 0 0 4009885.214 3990635.21 0 2094809.164 0 0 0 694705.92 2341793.544 0 3654290.582 0 0 0 0 0 0 0 0 0 0 277127.4717 0 1925439.834 0 0 2091670.615 0 0 0 0 0 0 0 3113850.11 0 0 0 3666024.402 0 3804140.889 0 0 0 0 0 2138232.906 0 0 4095651.193 0 0 3681680.086 0 0 0 0 3152142.591 0 0 3868784.615 0 0 0 0 0 0 0 0 0 903297.4716 3337226.366 3079487.349 3012259.228 2544647.204 0 1368091.684 0 0 2688487.76 0 3174501.727 3182415.417 0 0 0 2823486.409 0 0 0 3723108.293 1677734.761 2335378.81 0 0 0 0 0 0 0 0 0 10363014.41 0 0 2118140.089 0 0 0 0 0 0 C09725;C18880 Shiromodiol diacetate;Piperonyl butoxide M+H-2H2O;M+H-2H2O Multiple NA;NA 303.1994 31.5 4;4 303.2313_14.8 4493849.689 241162431.9 98006119.33 94488043.26 325696.8018 433545.3848 449987.4966 1170964.221 430669.7165 4604481.923 3341768.458 2329146.673 495833.1657 5278660.576 1547975.968 1037253.908 535984.5266 915514.067 1753381.283 1745817.432 715096.403 439401.136 435905.0418 3236223.881 373360.7705 364143.9201 1250344.156 2307673.657 454243.9706 337114.6212 1897255.615 1757261.424 417715.9849 1529679.466 414528.7261 433350.0554 785457.434 431597.0493 445292.4267 421533.312 856483.7974 1498411.876 4055121.824 4297245.495 445940.678 459952.6048 90387496.68 91738858.86 238123053.8 222095030.3 104319284.6 101086767.3 2094448.299 1864438.241 1743909.784 1758686.453 1857749.718 1841324.173 1720973.857 1711597.785 1655740.734 1856117.363 6721920.369 1510423.117 1666972.554 1436229.104 2723585.365 1928370.149 1431359.337 1344367.593 1459501.918 1465013.853 1517952.419 1505828.102 1475727.054 1490426.864 1470077.923 1481873.255 1500742.842 1401416.317 1401474.5 1499044.044 1475228.908 1468850.335 1494483.148 1493871.868 1441810.356 1649153.852 1479658.353 2142994.772 1502563.752 1491850.191 1454000.039 1500287.075 104189020.9 104543553.5 239451982.8 222998023.6 102386272.9 103998854 1103773.031 796495.0493 805773.5567 949955.8698 894348.1999 867291.7687 900510.7227 882151.8012 838296.5279 788797.1138 866160.1323 827807.8298 881382.1974 877049.5708 760537.7023 825939.2257 858244.3701 2209756.695 880576.9216 1262626.011 841406.0612 826440.5308 854966.7231 826612.4393 788923.1042 799242.5501 838934.0695 822695.3533 871582.272 27870706.88 789561.4048 832699.0643 836013.9012 790800.4365 742200.2218 743014.4156 796534.1367 880272.3816 798545.8082 1161895.954 860889.0293 863408.0777 94494040.14 94850685.85 238603472.7 208029834.3 87359547.18 88473335.78 0 0 0 0 0 0 0 0 0 0 0 0 0 0 82049288.08 75464750.87 0 0 0 0 0 2396604.79 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 85251458.61 84679002.8 225758910.8 4259760.662 C06087;C06428;C07198;C09118;C09148;C09159;C11874;C11888;C11889;C12077;C12083;C14255;C14490;C14588;C14890;C15003;C15008;C15017;C15036;C15070;C15184;C15188;C15259;C15318;C15412;C15460;C20149;C20208 Abietate;Abietic acid;(5Z8Z11Z14Z17Z)-Icosapentaenoic acid;(5Z8Z11Z14Z17Z)-Eicosapentaenoic acid;Eicosapentaenoic acid;58111417-Icosapentaenoic acid;(5Z8Z11Z14Z17Z)-Eicosapentaenoate;Methyltestosterone;Isopimaric acid;Oryzalexin A;()-Pimaric acid;Dextropimaric acid;Kaur-16-en-18-oic acid;(-)-Kaur-16-en-19-oic acid;Kaurenic acid;Kaurenoic acid;ent-Kaur-16(17)-en-19-oic acid;ent-Kaurenoic acid;ent-Kaur-16-en-19-oic acid;ent-Kaur-16-en-19-oate;Levopimaric acid;L-Pimaric acid;Neoabietic acid;Palustric acid;NSC 148945;813-Abietadien-18-oic acid;(5Z7E9E14Z17Z)-Eicosapentaenoic acid;(5Z7E9E14Z17Z)-Eicosapentaenoate;Mibolerone;17-beta-Hydroxy-7-alpha17-dimethylestr-4-en-3-one;Stenbolone;17beta-Hydroxy-2-methyl-5alpha-androst-1-en-3-one;17beta-Hydroxy-7alpha-methylandrost-4-en-3-one;7alpha-Methyltestosterone;17beta-Hydroxy-6beta-methylandrost-4-en-3-one;6beta-Methyltestosterone;17-Hydroxy-19-nor-17alpha-pregn-5(10)-en-3-one;12344a91010a-Octahydro-6-hydroxy-7-isopropyl-14a-dimethyl-1-phenanthrenemethanol;17beta-Hydroxy-5alpha-androst-2-ene-2-carboxaldehyde;2alpha-Methyl-5alpha-androstane-317-dione;17beta-Hydroxy-117-dimethylestr-5(10)-en-3-one;17beta-Hydroxy-6alpha-methylandrost-4-en-3-one;6alpha-Methyltestosterone;19-Nor-5alpha-pregnane-320-dione;17beta-Hydroxy-2alpha17-dimethylestr-4-en-3-one;2alpha17-Dimethyl-19-nortestosterone;17abeta-Hydroxy-D-homoandrost-4-en-3-one;D-Homotestosterone;17beta-Hydroxy-4-methylandrost-4-en-3-one;4-Methyltestosterone;17beta-Hydroxy-17-methyl-5alpha-androst-9(11)-en-3-one;9beta-Pimara-715-dien-19-oate;syn-Stemoden-19-oate M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=JAZBEHYOTPTENJ-JLNKQSITSA-N;InChIKey=GCKMFJBGXUYNAG-HLXURNFRSA-N;InChIKey=MXYATHGRPJZBNA-UHFFFAOYNA-N;NA;NA;NA;NA;NA;InChIKey=MLBYBBUZURKHAW-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 303.2313 14.8 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 303.8837_13.5 0 0 240559.1446 0 222161.1155 144467.8585 180257.7449 345077.3547 256150.7946 52870.36551 0 35121.72307 67857.22707 68269.2289 35996.69603 0 229718.2579 324343.2328 32004.10097 74032.06322 76225.15887 14687.28175 0 0 0 41917.62956 0 0 0 117239.6344 98725.03663 80623.85654 48158.53702 277504.0991 0 2926.116084 0 89832.30983 62957.3313 0 57181.04675 0 20598.30458 0 33809.26363 0 0 176374.6394 0 0 0 0 0 39134.89215 144784.0063 0 0 37547.86995 0 0 0 0 0 0 0 0 0 0 102176.7847 11989.57127 0 0 160021.6321 0 282761.4065 220501.9621 118529.7511 0 48557.45935 0 0 103273.5196 146201.0623 128247.9993 380264.7118 582682.4546 214375.634 378002.8531 257621.4863 169162.5984 229856.6434 63388.27238 84616.95724 215115.8421 307673.5316 0 225640.1728 0 0 0 203598.646 220386.9452 185457.6072 186797.8698 427047.8018 508608.2187 434070.6977 501197.3309 363310.8659 0 0 93136.85313 260274.8527 0 128226.3788 141693 0 181077.0009 114157.2431 0 0 123832.0881 0 57271.34359 0 0 33146.21306 0 0 0 0 0 0 0 0 0 0 0 0 0 0 49301.81173 50409.03773 0 0 83415.00236 0 0 0 64095.32089 108375.3058 83299.423 90906.55997 68712.3079 56640.96762 73798.59313 102524.8641 0 85046.36104 90188.88908 74812.70883 86861.20295 0 0 0 71849.13339 0 0 0 0 0 0 0 79732.96276 68800.36081 79931.51811 66023.12437 0 0 0 0 0 0 0 63738.74626 0 119384.6169 0 0 0 0 - - - - - 303.8837 13.5 4 303.8961_16.4 225020.053 0 89328.26765 63830.62596 191715.6469 219084.1089 279984.0805 233087.4916 207744.3979 256073.8437 239984.4492 244138.8366 292975.7073 275842.6882 263937.384 235014.7783 213604.2284 268386.3254 207982.6402 241740.6347 323784.7582 303331.8182 211922.6096 285803.6883 228270.0482 236210.0117 228919.4903 201106.4127 180600.8738 217727.9846 188626.852 280674.3642 215979.5343 255899.339 231430.6252 211249.9621 208863.5176 212343.7104 264304.9577 259654.2839 176987.0178 199829.1869 199905.61 219737.5732 206957.8892 237244.3542 197640.7619 138656.9384 132765.5486 125015.0385 120302.7485 120308.129 203926.8112 246975.3437 215820.0217 250434.3185 279939.5152 268563.5031 253719.4367 261720.5439 247300.1901 216984.8952 277545.875 316029.2399 240741.7236 210829.6283 215162.5946 237413.2253 198225.1859 244554.1286 230511.7534 249260.3655 327113.5292 344445.7305 306135.0452 196737.1474 320120.5891 285470.6466 200637.6577 213071.6063 279188.6022 143145.9044 174452.8886 221880.1214 201801.1861 189163.1157 176972.6338 190319.9185 239193.8273 220374.5964 196944.6321 225492.4399 210155.3872 193092.8824 210191.3691 169143.7019 194027.0679 230765.0637 186766.6353 276656.4895 226073.3863 297881.4362 208142.1684 195577.9473 231371.4289 192774.6291 206625.7916 347581.4292 233151.873 210992.7961 234444.3802 239448.3619 185011.2374 256527.0817 202882.7774 301187.5335 352677.5562 194016.1163 223613.2937 178441.4049 275111.9743 329825.2254 217851.1236 221589.4996 232224.2363 225872.3984 183007.542 151706.2959 116056.9073 193605.4824 144047.4179 224439.5089 164415.8467 211082.7768 201393.9204 216542.2282 239556.5862 205465.0088 228999.1526 235227.6148 253455.6765 235510.2348 237182.7638 174313.1122 181031.6758 134987.827 173663.6115 0 205097.2444 258013.2099 198821.8968 253966.8373 229208.8314 246106.1089 244569.9561 241762.3514 186168.7105 248214.0318 194703.2963 221967.8905 240605.899 215316.8773 242999.1017 161125.6266 208445.5492 196734.5528 231340.9647 269356.2075 329865.376 288255.6889 199527.026 134090.4265 239703.2529 231174.7197 238662.2037 186313.9732 231124.2812 230965.2993 317790.8194 236632.1578 228749.2365 280311.4345 226076.4032 211611.872 229965.0044 297870.4642 280695.5736 248522.715 222039.7148 177267.3364 232385.242 - - - - - 303.8961 16.4 4 303.908_69 4738519.786 2829004.699 3215612.953 2585558.338 476909.7418 372568.7165 905488.6617 1654852.315 1023088.508 355706.5332 0 485732.8008 568013.4038 0 1220122.337 1389981.115 0 0 0 917775.6103 0 215753.6304 1485581.951 235858.1001 639406.9682 514712.4933 839323.1177 132691.3123 957331.2091 0 458184.0946 0 891195.4466 284818.8824 977412.3717 462255.2655 880369.8206 185358.1197 416343.4682 984542.1463 932235.3052 1318232.764 1973171.668 1880193.074 588260.6762 339961.6143 2827941.818 3746736.027 3045145.784 4365295.969 1494116.599 2011313.742 172285.6994 1065078.267 806325.0945 0 882936.0418 1735510.663 1119214.919 0 0 2668272.533 572609.4205 502829.4077 0 2845786.529 1050239.258 756711.9413 325554.7936 1456284.991 504655.9418 0 186342.0856 188440.2398 1179386.348 0 1027002.646 0 220124.6834 1638307.169 0 0 1677795.927 640412.5731 389460.8652 2168196.186 901043.2193 1135706.981 1336576.924 1323953.089 1112533.598 0 502768.6717 442615.4106 2374846.205 2350671.835 3965555.919 2757680.924 2432386.134 3916821.561 509719.0368 105457.8096 0 0 1337090.413 4357011.048 979017.5877 0 1498672.047 1544197.684 0 0 1058005.343 1884597.73 0 0 0 68707.13353 0 1866656.971 416619.9348 998196.3918 2291462.326 220455.1514 0 1362399.278 0 786959.0401 210933.8892 759589.0828 591225.8354 0 1642562.11 0 120520.2715 590240.2946 1577515.469 276602.0791 550106.9443 0 455116.5073 324588.0152 2036018.708 2207138.659 3598718.803 3440890.491 2495216.584 2880745.27 0 88790.29487 1340962.82 1033336.741 898422.4042 0 2186824.077 0 2047765.113 0 1607031.651 0 493324.7832 980594.065 0 2302858.384 1052536.279 487645.3588 2974987.388 99631.42015 90129.56474 1445817.823 0 1035401.661 0 812355.1201 178666.2677 1577699.609 1667569.308 0 0 1151388.766 151139.0884 0 0 829417.4423 1196568.137 489344.3166 151368.5239 1674959.64 2086105.933 4323157.751 3402253.317 - - - - - 303.908 69 4 304.0794_231.3 0 0 0 0 0 0 0 0 0 0 0 252581.3582 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120044.914 0 0 0 0 0 0 0 0 161352.9509 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167552.8319 0 0 0 0 171667.7655 0 0 0 224138.6881 0 0 0 0 0 0 0 189989.2883 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306320.8124 0 0 99940.22798 0 0 0 0 0 0 542985.7551 0 0 0 0 0 0 0 0 0 0 156602.9142 0 179036.5523 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 113300.1022 173208.9361 0 0 0 119783.6478 43497.60273 120042.025 179234.5225 0 0 154309.5041 0 0 0 195981.9594 230080.8617 0 0 141876.1628 135023.3101 0 178061.8344 0 0 152507.524 333472.1695 109599.4514 0 121585.3982 149637.5847 0 0 0 0 0 0 C00644;C01096;C01514;C02810;C05817;C05903;C06311;C08576;C08720;C09951;C10036;C10041;C10097;C10184;C10510;C12134;C16264;C17786;C17810 D-Mannitol 1-phosphate;Sorbitol 6-phosphate;D-Sorbitol 6-phosphate;D-Glucitol 6-phosphate;Luteolin;3457-Tetrahydroxyflavone;5734-Tetrahydroxyflavone;Alditol 6-phosphate;Hexitol 1-phosphate;(1R6R)-6-Hydroxy-2-succinylcyclohexa-24-diene-1-carboxylate;(1R6R)-2-Succinyl-6-hydroxy-24-cyclohexadiene-1-carboxylate;SHCHC;Kaempferol;3457-Tetrahydroxyflavone;357-Trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one;574-Trihydroxyflavonol;CI 75640;Indigo yellow;Kaempherol;Kempferol;Nimbecetin;Pelargidenolon;Populnetin;Rhamnolutein;Rhamnolutin;Robigenin;Swartziol;Trifolitin;Galactitol 1-phosphate;L-Galactitol 1-phosphate;D-Galactitol 6-phosphate;Aureusidin;Maritimetin;Maclurin;Datiscetin;3572-Tetrahydroxyflavone;Fisetin;734-Trihydroxyflavonol;Isoscutellarein;8-Hydroxyapigenin;Scutellarein;Isocarthamidin;6-Hydroxyapigenin;Orobol;2-Hydroxygenistein;2457-Tetrahydroxyisoflavone;2-Hydroxy-6-oxo-6-(2-carboxyphenyl)-hexa-24-dienoate;6-Demethoxycapillarisin;Citreorosein;omega-Hydroxyemodin M+ACN+H;M+ACN+H;M+NH4;M+ACN+H;M+ACN+Na;M+NH4;M+ACN+H;M+NH4;M+NH4;M+ACN+H;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+ACN+H;M+NH4;M+NH4 Multiple InChIKey=GACTWZZMVMUKNG-KVTDHHQDSA-N;NA;InChIKey=IQPNAANSBPBGFQ-UHFFFAOYSA-N;NA;NA;InChIKey=IYRMWMYZSQPJKC-UHFFFAOYSA-N;NA;NA;InChIKey=PNIFOHGQPKXLJE-SDQBBNPISA-N;InChIKey=XNWPXDGRBWJIES-UHFFFAOYSA-N;NA;NA;NA;NA;InChIKey=IOYHCQBYQJQBSK-UHFFFAOYSA-N;InChIKey=GSSOWCUOWLMMRJ-UHFFFAOYSA-N;NA;NA;InChIKey=YQHZABGPIPECSQ-UHFFFAOYSA-N 304.0794 231.3 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 304.0812_61.6 906474.1775 1425461.933 2074915.498 832472.8957 6261480.204 7271989.617 0 2429632.497 2672870.791 2724274.142 2385266.502 0 0 3066902.246 330244.4397 1477634.289 460532.0255 0 2524516.003 793638.5896 1963398.506 2696491.729 0 1597785.527 2079776.667 5089931.443 0 1913001.925 1592611.21 3046342.014 462912.3115 1464207.126 1131180.037 0 0 1498028.97 0 2097445.967 1423695.927 1802119.413 853916.4602 989075.5131 1558464.47 1447018.769 1348853.822 3505297.32 0 0 0 0 2728038.037 7676779.005 0 1204079.483 1304828.179 0 1498244.698 0 50058.27821 0 0 0 0 0 0 0 0 0 2805314.306 0 0 0 800244.52 0 0 1534759.008 0 0 0 0 0 0 1157927.257 0 0 0 0 923306.7604 1226282.267 2177610.35 0 1495393.099 2050233.137 2604944.503 0 0 0 0 0 7911159.862 0 982262.3037 3341652.026 0 0 0 0 1577854.499 1740484.793 435216.7397 0 0 2220783.762 0 0 0 0 2342545.148 850446.6715 0 0 1632250.274 961527.1243 0 3592294.074 1609219.329 0 1797226.203 1942163.294 0 1671382.469 0 0 0 2022682.061 0 0 0 2283865.733 1541179.385 0 1005042.695 0 0 0 0 0 0 0 0 1155347.079 0 0 0 2102579.529 932646.9174 5906335.218 3961877.3 0 945706.6866 1086094.649 1943956.629 3117469.31 0 0 0 795625.1433 0 0 0 1755659.173 0 0 0 1105610.387 1888624.253 2447852.61 0 3226447.861 1564298.854 0 2333884.405 1274440.554 0 1742244.938 0 0 0 0 0 1335261.155 C00644;C01096;C01514;C02810;C05817;C05903;C06311;C08576;C08720;C09951;C10036;C10041;C10097;C10184;C10510;C12134;C16264;C17786;C17810 D-Mannitol 1-phosphate;Sorbitol 6-phosphate;D-Sorbitol 6-phosphate;D-Glucitol 6-phosphate;Luteolin;3457-Tetrahydroxyflavone;5734-Tetrahydroxyflavone;Alditol 6-phosphate;Hexitol 1-phosphate;(1R6R)-6-Hydroxy-2-succinylcyclohexa-24-diene-1-carboxylate;(1R6R)-2-Succinyl-6-hydroxy-24-cyclohexadiene-1-carboxylate;SHCHC;Kaempferol;3457-Tetrahydroxyflavone;357-Trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one;574-Trihydroxyflavonol;CI 75640;Indigo yellow;Kaempherol;Kempferol;Nimbecetin;Pelargidenolon;Populnetin;Rhamnolutein;Rhamnolutin;Robigenin;Swartziol;Trifolitin;Galactitol 1-phosphate;L-Galactitol 1-phosphate;D-Galactitol 6-phosphate;Aureusidin;Maritimetin;Maclurin;Datiscetin;3572-Tetrahydroxyflavone;Fisetin;734-Trihydroxyflavonol;Isoscutellarein;8-Hydroxyapigenin;Scutellarein;Isocarthamidin;6-Hydroxyapigenin;Orobol;2-Hydroxygenistein;2457-Tetrahydroxyisoflavone;2-Hydroxy-6-oxo-6-(2-carboxyphenyl)-hexa-24-dienoate;6-Demethoxycapillarisin;Citreorosein;omega-Hydroxyemodin M+ACN+H;M+ACN+H;M+NH4;M+ACN+H;M+ACN+Na;M+NH4;M+ACN+H;M+NH4;M+NH4;M+ACN+H;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+ACN+H;M+NH4;M+NH4 Multiple InChIKey=GACTWZZMVMUKNG-KVTDHHQDSA-N;NA;InChIKey=IQPNAANSBPBGFQ-UHFFFAOYSA-N;NA;NA;InChIKey=IYRMWMYZSQPJKC-UHFFFAOYSA-N;NA;NA;InChIKey=PNIFOHGQPKXLJE-SDQBBNPISA-N;InChIKey=XNWPXDGRBWJIES-UHFFFAOYSA-N;NA;NA;NA;NA;InChIKey=IOYHCQBYQJQBSK-UHFFFAOYSA-N;InChIKey=GSSOWCUOWLMMRJ-UHFFFAOYSA-N;NA;NA;InChIKey=YQHZABGPIPECSQ-UHFFFAOYSA-N 304.0812 61.6 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 304.1006_78.9 0 0 0 0 0 0 1770268.735 3715507.164 3323394.916 0 0 695224.8706 1853274.066 0 594539.9198 0 1625184.776 2135101.714 872774.8364 2575735.907 0 0 655790.7394 1251288.006 0 0 1438011.987 0 0 8770828.373 1377233.716 2871202.341 1204800.68 3280386.282 1835179.551 1579575.284 1852616.679 1416935.776 1027153.35 3253398.824 2113522.431 2225243.19 0 0 0 0 0 0 0 0 0 0 1942770.598 0 3765074.283 1715219.154 1264322.716 3797705.868 1816700.673 2627745.33 2608882.934 5856991.435 4999933.022 3125806.695 2125042.216 3469995.155 1865745.566 2937414.065 1881246.452 1704044.092 2783568.914 3064712.337 0 827568.4174 0 1549618.223 3796421.256 1330557.614 986039.3515 2076081.342 762046.9183 2954702.156 3049548.665 2113530.508 2868936.133 1533907.67 1075477.868 2577220.796 1307930.721 1541984.113 1353334.295 2489702.545 0 0 0 0 0 0 0 0 1415779.11 0 1057533.378 4464264.387 0 961788.8954 1790046.166 4266095.012 2178182.738 2026246.809 5303428.388 0 2084198.178 2784600.304 0 1436631.748 1994287.071 1879149.103 2772234.852 2507605.113 0 0 1554901.347 1551828.877 768288.6818 4250558.632 3690301.534 1473165.429 1091397.486 0 2398527.879 1312008.635 4639585.206 1305358.021 871280.7832 3709736.906 3243655.884 2927715.241 2699445.804 3405726.863 0 0 4304983.462 0 0 0 0 0 822591.8701 0 1824357.68 2439403.166 1405018.236 2437529.445 0 1232353.073 1871208.561 6049154.909 3094177.008 1514420.308 2154467.856 0 0 5377778.746 0 1388587.314 1356171.323 0 0 1567846.975 2251926.552 5638524.51 2232085.154 1556109.169 0 2808605.056 1729741.431 0 0 0 2413545.739 0 1645219.245 3712013.006 2007563.572 0 902852.9619 0 0 0 0 C08331 Gynocardin;2-Cyclopentene-1-carbonitrile 1-(beta-D-glucopyranosyloxy)-45-dihydroxy-(1alpha4alpha5beta)- M+H Unique InChIKey=HASDUOHKNMHNJA-UHFFFAOYNA-N 304.1006 78.9 3 304.1612_106.1 2070989.984 654953.521 876052.3661 2267144.052 1197581.966 1411287.163 0 0 93920.41113 781590.7008 165527.4967 545750.2002 1833075.944 236147.7852 0 280019.2768 50308.11198 2899787.579 174355.699 0 195639.1327 362016.7158 93940.40027 65161.04024 1272738.456 950027.165 332557.3919 405027.3419 432621.0129 0 152695.8033 0 1286465.33 84832.34998 0 0 147569.9223 661311.3992 0 200599.7702 271465.2588 637984.7426 3593048.83 98745.78881 307179.8499 483635.9558 1942474.492 2002053.447 549888.6179 0 548236.3144 418352.636 0 1066621.339 0 0 4883818.311 506681.4833 0 418704.0707 0 382455.0874 978322.3168 319604.2706 307940.2404 0 0 360349.592 826880.9759 315659.1418 467050.6797 1001734.508 0 0 330308.8194 328491.9949 587083.4946 268855.5815 380552.1628 354235.6413 1892522.693 1015956.921 362070.4684 368305.6908 337764.9186 832000.5549 1202791.449 579314.6494 276913.2559 300437.4332 0 314015.0803 412143.0185 374267.9816 458106.9622 532114.072 378021.9175 158840.3689 177698.8472 177403.493 531886.2711 799660.992 395539.2258 779793.3397 251394.2368 572120.6564 120090.0961 0 79387.40787 166086.0059 141011.6771 88322.01346 1973525.77 82905.82178 1132678.212 492612.7753 524562.2777 1105675.751 120088.4019 123993.7976 0 0 0 107768.8001 1767746.629 0 113829.4907 1140607.879 2665083.641 391038.7451 3472314.188 1420803.571 1486635.649 0 3276202.39 0 85957.90925 1146794.929 428676.4982 0 98145.22292 405124.6836 218789.7879 241242.0716 178109.6888 75104.24677 207837.123 197142.1672 0 0 0 0 0 0 177493.4614 686317.6756 0 0 0 0 1006489.363 2076510.79 0 0 0 1200217.351 0 0 0 1568381.001 0 1732738.03 0 601225.3021 1393886.166 3572517.252 2377376.736 0 0 0 0 0 657944.31 354196.7746 411037.4075 1119716.025 0 0 201000.1854 0 1959780.104 C04280 1-Guanidino-1-deoxy-scyllo-inositol;Amidino-scyllo-inosamine M+2ACN+H Unique NA 304.1612 106.1 4 304.2119_12.1 20382368.01 22546217.13 21368160.99 19814197.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1488303.026 0 0 0 0 0 0 0 0 0 0 0 0 0 17186682.38 17437771.89 17936638.77 23338475.56 19586939.76 27043988.57 286343.6076 288357.1856 215692.0129 254399.5114 232737.5247 244464.5409 245047.8376 239215.301 220819.9477 225225.6443 204060.062 250267.3965 304485.5967 269505.4328 307508.3296 237182.796 232731.9326 303550.4293 308367.3587 275318.6122 288939.1918 309380.8151 283895.5682 268025.6831 242638.9428 286714.6204 247890.7636 379923.1493 267130.5206 263582.1325 275572.4064 351948.5677 289637.7713 291831.5862 235318.4834 260767.1668 311613.3445 272777.2281 284651.359 335476.0287 311590.1158 324314.6726 27696766.37 14750347.4 15376752.1 19421299.07 26403128.63 21022900.43 157212.3689 219517.0658 160809.211 124862.826 148708.056 107192.6256 154510.4805 146717.8234 171336.8102 117417.7335 112122.1323 117293.5318 91252.98608 86527.06012 120045.5016 127038.3596 116652.4906 134540.5448 148419.3371 199696.3725 167038.8293 173501.8267 174121.3329 156642.9441 211972.3114 176842.7531 147663.86 1437044.103 140962.9763 2365149.555 130404.3267 191141.4774 176784.1579 144017.9382 159058.8681 135843.1605 169255.4296 121099.7139 142674.2558 129181.8411 162720.3151 129497.8543 24289369.91 20838290.59 16788064.11 14680554.75 16106595.87 20395493.48 18241.42694 0 23384.05726 0 0 0 0 0 33442.53843 0 11904.39195 0 0 0 0 0 0 0 26975.14214 15680.93422 61413.64616 0 0 0 0 0 0 0 0 19475.67789 0 0 0 0 0 0 0 0 43452.31859 17616344.69 15678236.51 13922769.59 31627334.58 C07402;C10566;C15477 Procarbazine;Alchorneine;CGP 28014 M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple InChIKey=CPTBDICYNRMXFX-UHFFFAOYSA-N;NA;NA 304.2119 12.1 4;4;4 304.2354_24.7 972984.2065 48932213.89 17036140.2 16450310.17 0 88583.42124 397775.7204 0 0 0 0 0 0 0 0 44062.45322 0 0 63981.28635 0 0 60484.26701 24349.05685 0 0 0 0 0 0 0 0 101113.0945 0 652402.8348 29315.11311 0 0 0 0 0 25655.84467 0 0 39895.30311 0 0 15263899.11 14929223.07 49044683.23 42790025.57 16973435.86 15517183.25 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17385031.01 15946138.38 46784930.92 50884039.58 20682343.66 22208605.74 923836.0799 0 893019.6321 1298482.676 939666.1172 842646.3807 0 0 0 0 0 1482150.801 1551291.69 0 0 0 901620.3015 983571.6309 0 2197935.323 0 954860.1708 894335.2494 0 895009.7837 0 0 0 891234.88 0 0 850250.6485 0 0 0 886177.4024 0 920524.1919 0 0 0 949245.0347 17983346.47 17836405.28 55618859.65 46691605.56 16425427.93 15255213.26 344542.9165 347204.5573 329929.5277 327994.2281 535008.8763 0 368400.157 386246.4139 0 0 0 0 353502.7336 0 0 0 0 0 0 0 394227.9925 327985.1256 0 0 342151.0065 0 0 0 0 0 0 0 0 511830.0495 0 0 0 0 0 16403665.19 18380120.36 49431797.08 2026936.932 C06087;C06428;C07198;C09118;C09148;C09159;C11874;C11888;C11889;C12077;C12083;C14255;C14490;C14588;C14890;C15003;C15008;C15017;C15036;C15070;C15184;C15188;C15259;C15318;C15412;C15460;C20149;C20208 Abietate;Abietic acid;(5Z8Z11Z14Z17Z)-Icosapentaenoic acid;(5Z8Z11Z14Z17Z)-Eicosapentaenoic acid;Eicosapentaenoic acid;58111417-Icosapentaenoic acid;(5Z8Z11Z14Z17Z)-Eicosapentaenoate;Methyltestosterone;Isopimaric acid;Oryzalexin A;()-Pimaric acid;Dextropimaric acid;Kaur-16-en-18-oic acid;(-)-Kaur-16-en-19-oic acid;Kaurenic acid;Kaurenoic acid;ent-Kaur-16(17)-en-19-oic acid;ent-Kaurenoic acid;ent-Kaur-16-en-19-oic acid;ent-Kaur-16-en-19-oate;Levopimaric acid;L-Pimaric acid;Neoabietic acid;Palustric acid;NSC 148945;813-Abietadien-18-oic acid;(5Z7E9E14Z17Z)-Eicosapentaenoic acid;(5Z7E9E14Z17Z)-Eicosapentaenoate;Mibolerone;17-beta-Hydroxy-7-alpha17-dimethylestr-4-en-3-one;Stenbolone;17beta-Hydroxy-2-methyl-5alpha-androst-1-en-3-one;17beta-Hydroxy-7alpha-methylandrost-4-en-3-one;7alpha-Methyltestosterone;17beta-Hydroxy-6beta-methylandrost-4-en-3-one;6beta-Methyltestosterone;17-Hydroxy-19-nor-17alpha-pregn-5(10)-en-3-one;12344a91010a-Octahydro-6-hydroxy-7-isopropyl-14a-dimethyl-1-phenanthrenemethanol;17beta-Hydroxy-5alpha-androst-2-ene-2-carboxaldehyde;2alpha-Methyl-5alpha-androstane-317-dione;17beta-Hydroxy-117-dimethylestr-5(10)-en-3-one;17beta-Hydroxy-6alpha-methylandrost-4-en-3-one;6alpha-Methyltestosterone;19-Nor-5alpha-pregnane-320-dione;17beta-Hydroxy-2alpha17-dimethylestr-4-en-3-one;2alpha17-Dimethyl-19-nortestosterone;17abeta-Hydroxy-D-homoandrost-4-en-3-one;D-Homotestosterone;17beta-Hydroxy-4-methylandrost-4-en-3-one;4-Methyltestosterone;17beta-Hydroxy-17-methyl-5alpha-androst-9(11)-en-3-one;9beta-Pimara-715-dien-19-oate;syn-Stemoden-19-oate M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2] Multiple NA;InChIKey=JAZBEHYOTPTENJ-JLNKQSITSA-N;InChIKey=GCKMFJBGXUYNAG-HLXURNFRSA-N;InChIKey=MXYATHGRPJZBNA-UHFFFAOYNA-N;NA;NA;NA;NA;NA;InChIKey=MLBYBBUZURKHAW-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 304.2354 24.7 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 304.2637_24.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3677461.687 0 0 0 0 0 0 0 0 0 0 0 0 8385897.6 0 0 0 0 0 69004307.07 0 0 0 0 0 0 3239700.374 0 0 0 0 0 0 0 0 0 0 0 11588563.77 5836023.949 0 0 0 0 0 0 0 0 5498387.896 0 12169391.18 0 0 0 0 0 0 0 0 0 0 0 0 5368464.253 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6260908.891 0 0 7631981.099 0 20141824.6 0 0 0 0 23160467.2 18580785.71 8190520.576 0 0 6682994.629 7692797.782 10967315.94 0 0 14784340.66 8534960.68 17474932.44 0 8104438.649 7916128.152 7033108.736 7310151.055 6797484.915 11002674.33 17247268.89 12914465.33 6621873.816 7433030.03 0 6180486.421 9916587.511 7960483.485 0 0 0 0 0 0 0 0 0 0 2120380.6 0 0 0 0 2415017.746 49851368.87 45087945.35 5592254.253 5612818.429 0 3454628.569 0 0 1892003.993 0 3255241.081 0 0 3655422.685 0 0 0 0 0 4318876.16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C18787 Fenpropimorph M+H Unique NA 304.2637 24.9 3 304.2846_25.3 0 0 0 0 524631.4489 819612.5556 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 641913.0336 804336.5997 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2863475.863 0 0 0 728252.872 859993.0092 0 0 0 3002737.65 0 0 1424195.341 1321411.188 0 1052713.409 675442.9606 318325.9763 0 1108726.914 0 0 0 535181.3173 1143569.93 2103747.836 1525999.1 117806.8385 555940.4389 713970.0537 6214965.097 1493304.074 1173059.935 1274457.221 902499.1024 713460.2753 0 1068104.328 425661.3368 744167.3341 3634290.795 1807790.08 4920037.83 930734.5799 0 1364241.688 894735.4475 2090756.59 0 358934.3832 0 0 1296652.162 1045104.882 0 0 4985726.659 2316544.289 0 0 793828.5312 696880.6639 290754.8579 298125.5313 343861.4307 772115.7613 0 1726693.544 0 468682.8085 4295461.895 343933.7358 531094.8728 0 0 0 5752708.599 161863.3017 2364466.109 2017428.688 745268.8007 468880.2068 0 0 0 0 3586560.17 286196.3577 0 252310.5154 3060249.686 2690397.758 2392514.619 1694298.996 691381.5417 1043733.262 738991.6119 1544749.906 0 466522.2987 544281.3965 742750.1707 0 0 1900657.416 0 0 0 1535659.852 939771.3936 0 0 0 0 0 0 0 0 0 0 0 4533902.66 0 0 0 0 0 1418901.592 1117972.469 0 0 0 0 0 0 0 0 0 0 0 0 0 460280.5224 949558.4741 1160778.126 845954.9353 975318.4178 0 0 0 173765.4214 C11849;C13947 3-Hydroxy-palmitic acid methyl ester;2-Methoxyhexadecanoic acid;2-Methoxyhexadecanoate M+NH4;M+NH4 Multiple NA;NA 304.2846 25.3 4;4 304.2998_24.1 2601965.44 4691415.651 4658367.365 5695584.103 18534747.05 17688866.61 9923242.704 5890389.192 1759592.728 824620.3792 8559759.405 7896341.544 15720154.87 1193753.696 1265493.523 616057.3658 1335953.573 2263335.829 0 2898901.531 0 4065326.974 8611090.831 4588116.975 16154155.9 16725523.94 6789097.767 1168834.199 2149969.232 961862.4565 873538.5846 1211742.458 2251018.135 0 1378138.722 882004.7527 2452632.015 1429886.899 511660.1187 869775.6293 518668.9412 5099877.189 3065188.686 1219081.815 22878741.71 22610176.36 4495744.968 4771706.579 4935068.345 3500096.567 2634215.152 2250566.706 7607532.93 7778998.214 4798689.822 7866841.747 2244249.874 2404977.719 2327328.95 3631599.132 2043477.102 2367495.685 3649384.527 15942241.92 2062119.526 2249058.303 7549003.712 37398292.9 2194504.518 2002932.106 1988673.693 2142712.18 7836502.985 7339112.788 2035036.544 2049886.792 2048497.466 26682151.79 2555321.261 10827167 2068070.932 4384673.117 2718652.965 2527908.631 2502098.629 4001538.669 2943320.398 2569586.774 2735584.609 2155879.779 2636968.405 7812259.832 7723989.97 7446418.903 2820929.977 3126192.248 3534446.541 33419542.86 3795334.873 3390667.483 8170170.717 7965359.71 3635322.34 1502707.517 3410256.693 2608911.466 2003765.195 1844065.376 2071633.216 2486664.045 1983869.614 2820231.883 1987435.325 3397575.468 2137400.057 6653602.731 1935161.006 2322078.388 2022426.998 3075208.712 8471939.872 8279231.498 2311626.646 2059816.952 3127604.994 2108773.877 9699338.945 2870926.049 2222511.695 3823858.116 4939959.119 2367797.927 2035661.448 2666947.317 2748621.062 6572557.827 4144247.119 4755706.195 2883311.636 2675727.19 7772661.092 7626333.784 5635287.761 5073469.579 32068629.9 10247749.88 6773994.034 8770262.014 12472163.95 13035066.83 5909755.275 2370371.79 373856.7467 1146298.687 0 0 0 10002872.9 1136116.743 14215123.29 0 0 3584551.417 28945636.48 0 11094557.42 825752.2472 13815633.32 12215018.57 0 5705760.458 0 0 0 7745524.088 0 4619566.439 6435961.258 10822655.59 2609959.54 2966169.933 3779373.38 3643704.699 8995944.056 16532645.44 10931462.86 11967350.69 6631227.989 6826787.027 11104369.73 5367560.415 C01816 Heptadecane M+ACN+Na Unique InChIKey=NDJKXXJCMXVBJW-UHFFFAOYSA-N 304.2998 24.1 4 304.6902_253.2 3324144.935 4301514.911 4293534.182 6497204.168 578358.4793 1417525.845 2296038.184 574296.6012 613686.2241 602951.666 652666.6323 1786988.184 938255.2566 444970.9054 560419.4321 724779.4413 691571.1758 530723.8303 555885.3394 689859.4924 597286.415 602882.8014 640457.917 558132.7102 646170.4651 578898.991 627062.4219 778057.3954 733247.1423 486912.1143 524562.1486 622437.7079 772513.4143 527493.4359 722328.5037 561376.7262 585347.6718 557569.6851 691036.7181 965427.2724 450885.6962 613935.3855 877376.6526 654506.8693 750478.6243 1012959.192 692469.1592 929725.691 1276036.082 766700.9631 5514592.722 1485109.922 1081190.29 1309062.286 414742.633 753236.3336 1193261.081 763857.1841 628109.093 2874362.651 237678.3987 711445.5854 617532.0448 201304.6934 1510850.743 838990.1345 1876099.697 1261246.076 1192323.423 1026526.003 729281.7791 399547.8132 735816.0209 885696.8467 1754502.15 458627.9486 900485.1716 1025553.448 1116723.569 918551.4476 829339.6731 1102347.756 566741.1307 1077463.245 933738.8065 887717.5278 401722.5244 1616015.213 1170985.453 585709.4449 1297886.927 1943675.069 1461336.834 0 1706019.761 1065315.091 1246279.173 2047499.4 354461.477 1721143.793 1084300.676 2708135.596 1687154.652 3686973.422 1418248.348 1218091.208 1207279.196 1065959.705 576933.7915 780432.18 902551.3921 2139216.345 685607.5183 166826.6525 1779297.85 1739199.839 381984.2693 2470153.417 0 380275.8564 1106283.313 1112495.345 902663.6236 1199313.404 272178.7803 1019287.271 1287576.868 60206.34644 771011.5356 2478400.732 1222306.125 1049005.568 571069.412 1819601.43 822365.9508 1070906.583 0 748466.2294 0 0 562872.3555 851997.3349 1610140.412 2213870.323 1337921.2 2634695.275 915307.9468 2292984.601 2615316.993 3119890.278 75651.40657 1436306.161 0 657519.5791 1116834.126 679920.9597 911403.6419 491999.8506 528584.5223 684735.7191 789334.492 925847.1701 858668.5272 1074107.261 1328702.288 575391.9332 418139.7915 2034676.509 1976624.16 564167.2442 1105436.571 973436.7919 2062839.102 560023.7012 1340572.695 480965.652 0 0 1131726.882 558060.2994 452451.7019 542470.8284 1216995.371 382431.826 327396.2012 1947456.993 2541726.545 1283226.061 3004492.045 2364766.139 2516810.166 - - - - - 304.6902 253.2 4 304.7103_50.7 0 0 0 0 0 0 0 0 0 274676.1191 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 671965.379 1528830.892 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 500750.701 0 0 0 228035.379 0 0 0 271288.5711 184119.1856 771391.8116 0 0 0 1965316.437 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355386.1001 0 0 0 0 0 0 0 0 0 0 0 3553206.416 222721.2896 0 0 260342.6032 0 0 359746.049 3091855.176 1401218.483 0 727582.285 287324.2108 0 2345723.47 0 242760.8646 488431.559 0 417813.1885 0 0 0 3998490.103 0 0 0 0 0 0 0 0 0 0 0 0 0 4057216.23 0 0 0 0 0 338016.7612 0 196672.0049 0 0 0 0 3880680.771 512232.548 0 0 444874.9524 0 467498.0616 227826.9098 0 400205.5014 627305.4588 0 0 0 0 0 0 280552.2048 0 0 0 0 0 0 0 0 - - - - - 304.7103 50.7 4 304.742_56.2 0 38069758.92 34462278.09 34507773.24 8712329.842 11811640.7 0 1005723.561 1156674.019 6649751.847 5177116.17 3957484.016 1477487.44 0 2336230.124 0 2709875.911 0 0 6809401.838 3467718.929 6251695.609 222392.0003 0 12869820.82 7749786.975 0 8266237.978 0 11450035.53 1647338.948 5156372.644 2647371.893 3440189.949 8043165.932 9434157.64 17268959.73 4305861.293 3453452.88 0 0 10032984.65 7872403.295 6274227.698 8092753.41 10399841.95 39068765.5 38647415.99 48881131.72 49872090.9 39111728.35 37762939.08 2288582.513 2203041.856 3100402.348 2032134.468 1917792.123 2063159.966 2702571.437 12962195.97 1920574.928 2944908.919 6613303.597 4878397.974 3292239.216 2550762.094 3650476.023 3117156.576 5425490.221 5744235.541 1961338.854 4174283.494 1941764.6 1862289.764 4961384.363 5216152.29 4337213.97 3694033.886 4978931.343 7109443.72 6537638.769 3189891.11 10914739.9 5750469.373 2509232.549 6406021.463 3732308.244 4608854.742 3058817.147 2491712.702 4872218.407 3787522.931 5337364.686 5759763.595 36836339.3 36998373.36 51619553.94 48897235.68 36236028.68 35734171.22 1393854.73 1551228.541 20986030.6 5220608.728 3766190.477 11207966.24 2668427.425 4398287.74 1563708.289 1475716.187 4151626.531 3150355.334 3705095.101 1860085.152 3484225.214 5714199.346 3702642.306 3614529.884 5360797.511 2223902.461 1437477.383 1547219.978 4515054.983 3835224.332 9349721.345 6547455.07 3083879.807 5876101.653 5710548.385 7621146.916 2269959.424 3901685.743 3737040.257 3454621.608 11262443.3 2027903.677 3771750.773 2202900.442 8212589.886 4570842.465 4602374.565 3730230.036 34220434.17 32219397.8 50658103.12 44859213.7 37447314.04 36658979.16 929478.3399 723743.2149 2427837.346 0 828163.2092 2442714.882 3191662.988 1749793.41 7124949.334 5684156.835 817675.3072 3658796.607 12211364.87 10766796.4 5468788.91 5041403.447 21074751.53 4799802.737 2490376.375 863389.5491 879324.8557 6735954.416 2693840.231 4000970.22 998680.1575 3983806.029 5983223.582 8000581.149 2133255.524 4821273.674 5772129.279 3288418.312 2859977.277 4342945.717 2961131.969 6680929.037 7052189.592 3000738.524 2534483.083 35256883.79 33115975.95 51083782.93 5847541.765 - - - - - 304.742 56.2 4 304.8943_68.6 4457155.497 3164141.192 2677519.791 2484548.422 8722623.721 11687009.68 6725452.814 9598746.591 8972207.823 9982727.799 9780448.828 7667608.574 5585277.939 13640123.4 5115149.572 8371059.68 6402392.277 4889344.469 6754581.603 6009187.393 2686826.081 10593142.45 0 6581689.754 4635770.427 4825778.41 4154110.989 3136837.337 5839364.056 3281236.174 2784352.962 7492923.481 6152039.079 4329692.267 2707835.115 2809845.214 3217824.414 5836009.455 4493101.453 3778219.266 7976656.241 5162224.128 6638973.451 6572716.324 2960765.513 2600806.339 2863635.856 0 2074107.091 0 3500189.371 885452.2865 2191652.078 1506120.126 9294624.059 1443602.172 9342488.943 7214239.198 7355072.921 2883962.787 2717584.178 12531360.26 12666633.16 5952367.343 7325693.587 5017610.823 10784784.88 2408379.068 5966739.833 4456775.564 2397943.734 3721990.787 1429847.9 848081.7646 6693056.871 10895664.73 3945936.094 1062509.03 2735679.358 2925163.034 2819161.637 2511645.116 4700494.802 3863152.311 3425672.634 4897635.57 2628276.639 7837810.026 5236724.505 8377990.659 7589426.409 4598292.042 7216984.779 8685029.054 1474067.815 0 1316336.194 1820369.001 873480.2357 836182.1738 1648148.292 1550749.188 12358573.84 7574773.076 6621619.978 5322026.901 3142106.066 8662691.765 12656166.62 5074253.037 8518598.789 1923133.269 6042207.981 3590020.8 5368910.894 4883173.2 1591108.465 6970878.701 3830627.029 3192162.867 715772.9775 1034160.997 7107918.849 3344018.638 5184584.009 7497041.342 3421929.931 6028878.421 13502744.32 5093409.285 4896964.744 4476859.497 4413553.5 6128826.242 9822701.487 2222254.825 1405133.41 3059410.533 8864357.273 8583610.818 1956013.554 3027090.505 1909276.974 957666.8828 0 2058872.75 0 2077906.104 1073363.969 1676703.457 7366479.501 3624199.006 5515519.684 7501188.538 8473806.037 9899023.307 3956490.181 4788127.38 4444472.619 8746536.729 8903772.489 10174499.45 7695840.418 3163180.969 5694237.632 1747165.799 4813305.123 5168070.881 3643187.752 6502512.712 4270374.839 3436903.477 1806424.451 6800454.749 4023111.556 10782735.45 2311718.47 7123807.709 5157737.926 1623877.701 1191043.559 4905181.872 6964220.153 5536409.795 10041764.2 2202674.394 2051971.175 784193.879 1799488.695 1593046.263 6998068.75 - - - - - 304.8943 68.6 4 304.9034_58 0 6709759.361 4520665.251 4750819.69 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4914918.854 5089700.865 6792705.848 8477075.618 4592015.281 4732362.787 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4091121.195 4260004.05 8096742.898 8458131.468 4648480.253 4677558.632 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4698450.747 4279898.272 7073268.367 7657652.323 5168387.475 5218432.476 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1236235.388 0 0 0 0 0 0 0 0 0 3018441.682 0 0 0 0 0 0 0 0 5215989.136 5034184.707 7670724.113 1299746.707 - - - - - 304.9034 58 4 304.9735_17.3 0 0 0 0 0 48289.91425 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44300.88667 63829.56894 54021.44016 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 37438.75403 50949.26598 41952.85485 0 0 152532.0441 0 64496.07198 150843.7842 89224.71972 53745.22319 0 188187.1488 0 0 0 92853.14633 0 0 0 0 0 0 83828.70679 0 0 70376.52104 0 106257.494 157674.9392 86399.246 0 0 0 0 0 0 0 0 0 0 0 0 0 70647.19972 79746.72686 0 0 96199.38889 39408.33595 0 0 98665.16878 112892.5427 86120.55914 44640.38358 180909.2712 96152.61121 57837.48962 98057.16403 0 66508.91485 73767.21493 0 0 0 0 0 0 0 0 0 0 0 63986.83012 0 168644.1458 204164.9491 123475.5566 81862.78219 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 77987.10649 84579.16487 0 0 0 37967.09203 54535.82664 0 92408.62415 107045.497 39404.65337 76495.89184 71001.83299 103443.033 59861.5253 323301.7739 0 54218.13002 0 0 0 0 63662.47045 68897.8063 70344.87951 0 0 95015.51195 125799.7433 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 304.9735 17.3 4 304.9772_87.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 409767.0852 1681548.411 518689.4058 0 0 692945.809 0 513295.5289 0 635284.5925 687981.8122 861955.9115 637530.5422 607153.3197 1072038.48 806579.5579 803005.4215 652995.9508 396204.383 0 668115.5463 617731.0894 0 575869.7144 0 1431013.785 0 0 840883.3378 0 0 0 0 0 0 420543.4589 0 0 452963.989 443480.56 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1781308.429 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 562514.394 0 0 - - - - - 304.9772 87.1 4 304.9824_291.7 0 0 0 0 8713145.777 11267365.64 294570.1653 0 0 0 84278.61166 963965.4446 212383.2763 0 0 0 0 0 0 0 0 655218.7941 157057.5828 0 4366711.834 5226072.908 251346.9202 168619.6885 290848.1263 0 0 0 0 0 0 839451.7882 171167.3163 559568.6365 494057.8771 0 0 269465.3152 246128.3961 0 582595.994 1549058.226 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1187515.713 0 0 0 0 0 0 0 0 0 0 0 1426601.506 1605499.039 577433.9542 0 0 956766.6869 258933.9592 0 1049661.788 1282405.879 1545119.508 930160.8651 1726325.046 0 0 0 0 0 0 0 0 1412722.101 0 1491837.992 834985.0492 1437693.138 691881.1779 1220772.173 489405.9053 4488507.759 0 1545695.597 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1432653.134 1711923.473 0 0 0 0 0 0 0 0 0 0 0 658360.869 2579203.4 0 0 886558.3918 0 0 591471.1548 887741.1252 881715.9284 1391276.917 1461159.344 844826.8356 0 0 0 0 C00354;C00665;C01220;C01231;C03693;C03785;C04062;C04063;C04064;C04188;C04582;C05378;C18690 D-Fructose 16-bisphosphate;beta-D-Fructose 26-bisphosphate;D-Fructose 26-bisphosphate;1D-myo-Inositol 14-bisphosphate;D-myo-Inositol 14-bisphosphate;myo-Inositol 14-bisphosphate;Inositol 14-bisphosphate;alpha-D-Glucose 16-bisphosphate;alpha-D-Glucose 16-biphosphate;D-Glucose 16-bisphosphate;D-Mannose 16-bisphosphate;D-Tagatose 16-bisphosphate;D-myo-Inositol 13-bisphosphate;1D-myo-Inositol 13-bisphosphate;myo-Inositol 13-bisphosphate;Inositol 13-bisphosphate;D-myo-Inositol 34-bisphosphate;1D-myo-Inositol 34-bisphosphate;Inositol 34-bisphosphate;D-myo-Inositol 45-bisphosphate;S-Methyl-5-thio-D-ribose 1-phosphate;S-Methyl-5-thio-alpha-D-ribose 1-phosphate;S-Methyl-5-thio-5-deoxy-D-ribose 1-phosphate;S-Methyl-5-thio-D-ribulose 1-phosphate;beta-D-Fructose 16-bisphosphate;Phorate M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+2Na-H;M+2Na-H;M+H-2H2O;M+2Na-H Multiple InChIKey=RNBGYGVWRKECFJ-ZXXMMSQZSA-N;InChIKey=YXWOAJXNVLXPMU-ZXXMMSQZSA-N;InChIKey=PELZSPZCXGTUMR-RTPHHQFDSA-N;InChIKey=RWHOZGRAXYWRNX-VFUOTHLCSA-N;NA;InChIKey=RNBGYGVWRKECFJ-OEXCPVAWSA-N;InChIKey=PUVHMWJJTITUGO-FICORBCRSA-N;InChIKey=MCKAJXMRULSUKI-CNWJWELYSA-N;NA;JTFITTQBRJDSTL-WATOWXBHSA-N;InChIKey=CNSJRYUMVMWNMC-RITPCOANSA-N;InChIKey=RNBGYGVWRKECFJ-HWPJYKIINA-N;NA 304.9824 291.7 4;4;4;4;4;4;4;4;4;4;4;4;4 304.9905_93.9 3430484.637 1255210.281 853407.7928 1094700.426 1034198.394 1041240.014 465638.1548 213675.4893 953464.6152 691324.1315 1141812.159 580123.7146 552099.9144 535393.7099 601643.9063 555920.2851 464661.7992 329628.5057 439486.4685 330481.5293 359947.8691 738443.9385 260067.8319 484034.3983 1514668.362 1704100.838 590950.7661 942171.5189 384681.6544 1267995.055 867919.7724 1046255.286 958190.2098 266560.5828 332434.5189 1110190.431 1341814.164 478510.0685 291627.6152 839156.9542 263979.1008 714260.9714 1199520.566 297587.2263 1566436.089 1584935.341 518890.0429 404049.6598 809521.6244 1441687.737 456178.9976 0 471429.7755 481520.4751 807032.6888 194361.3533 313082.1292 572917.2779 686938.1147 1936096.72 446270.4415 820730.957 926931.6364 1071242.223 255785.1351 484695.1158 154974.4808 722591.1684 1894979.852 1761153.179 312626.1576 1503310.577 257660.0117 361740.6685 1014672.822 677486.2655 885527.9478 297244.717 1282591.415 826083.4747 684158.159 539286.6787 684080.2026 1700864.424 190331.153 0 1256859.91 1576824.715 1218394.296 1938202.524 0 431460.191 0 1188193.044 995527.8999 0 703167.2702 1888444.906 465986.5711 0 0 765144.936 921467.9358 613276.3097 715496.1221 0 956239.4994 482487.0671 572609.4306 3586997.791 839797.324 525414.21 821279.8895 504047.2083 830355.7326 510221.5874 920172.2286 891306.6259 392850.974 497172.5086 0 1549262.764 1055681.602 847899.2957 1217669.328 962310.8455 553907.6011 569500.1896 512247.0804 1112896.881 0 890429.8945 1329139.303 933945.0101 936962.0536 666695.1448 1598770.335 628665.1133 603652.4144 1109320 887092.5361 570453.5305 686747.2395 736090.7561 620476.8372 1254455.827 0 0 1409941.629 0 499935.404 0 0 848764.3104 772216.1476 505430.3234 1223600.853 0 496634.8106 577406.0817 439224.8352 514227.5042 670260.5324 0 0 768958.3649 0 1495006.618 1411664.203 408796.161 600224.46 529674.9372 0 605487.6735 522009.0429 894239.4148 416941.8687 530922.0071 1754933.974 246930.7317 0 600951.6858 363137.1653 831469.3458 347016.9928 695064.0481 232743.1563 0 0 699340.9477 3238157.748 C01067;C02827 D-Galactose 6-sulfate;D-Glucose 6-sulfate M+2Na-H;M+2Na-H Multiple NA;NA 304.9905 93.9 4;4 305.0689_70.8 6094935.34 7225335.142 5318374.69 5352623.18 2949338.713 831818.2966 0 0 886928.6578 0 0 0 6916979.665 0 0 0 0 0 0 0 0 0 512260.3941 0 0 1440278.226 0 0 0 518829.6529 0 0 50855.20513 0 0 343885.6214 0 0 0 0 0 0 0 0 936552.2295 418459.7661 4845454.511 4832206.091 6588764.003 8173313.961 4827306.778 4910123.322 181556.2823 256163.6604 0 0 0 0 0 737268.9453 0 0 0 181272.5273 0 0 0 0 0 0 0 0 188493.4827 165209.1255 0 0 0 0 0 0 0 0 0 0 0 2348752.186 0 0 0 0 0 0 512513.332 463675.5167 4238045.248 4222404.895 6861991.655 6750462.139 5635243.533 5400189.281 0 59454.71113 0 0 2142469.739 0 0 0 0 247393.4827 0 0 0 0 198222.2453 0 0 0 0 0 41647.30803 0 0 0 0 0 0 0 0 1166088.276 0 0 141509.3805 0 143200.2312 0 0 0 0 0 373504.6867 334303.2057 5129852.13 4617873.153 6419085.28 4657060.155 4462543.156 4448808.984 0 0 0 0 0 0 0 0 0 521568.9408 0 0 0 0 0 0 0 0 0 2667898.456 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106696.4969 4231830.744 4018150.517 4776905.576 7927277.488 C01421;C02887;C05909;C09206;C09264 Daphnin;Sinapoyl malate;Sinapoyl-(S)-malate;Leucodelphinidin;Cichoriin;Esculin;Esculoside M+H-2H2O;M+H-2H2O;M+H-H2O;M+H-2H2O;M+H-2H2O Multiple NA;NA;NA;InChIKey=WNBCMONIPIJTSB-UHFFFAOYNA-N;InChIKey=XHCADAYNFIFUHF-UHFFFAOYNA-N 305.0689 70.8 4;4;4;4;4 305.0842_41 0 0 0 0 0 1978697.681 0 0 0 0 0 0 0 0 483927.3781 0 0 0 0 0 4439660.816 0 200000.2374 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2130183.481 0 0 0 0 0 0 0 0 0 0 0 1825914.192 0 0 6457759.046 0 0 0 716748.4557 0 865550.5965 0 0 0 0 0 1056079.602 1633960.338 0 2189620.5 783926.8644 0 1151897.696 0 0 1607076.837 0 0 842000.1265 1268819.522 0 0 0 0 0 818031.3873 0 0 0 136109.3295 666645.819 1092817.854 1122138.252 0 1024091.029 0 0 0 0 0 0 0 0 0 0 0 788018.2059 0 0 1010742.365 0 0 0 1659728.492 0 0 0 868036.4546 778059.2446 0 0 542174.8221 0 689377.9383 0 0 1156280.214 0 0 0 0 0 0 0 0 0 957302.2144 0 0 0 0 1727815.901 0 0 0 0 0 0 0 340824.9878 0 0 1125440.038 0 0 1052081.733 0 0 0 0 637771.2412 0 899601.6107 0 0 0 1397750.853 0 573903.1552 595943.3051 553940.4505 655520.7555 0 820969.356 1365200.511 0 0 1440813.903 5066761.695 0 0 3478355.081 0 0 0 1553578.308 231746.2305 258347.8778 0 0 0 0 C07122;C19256;C19442 Melphalan;Merphalan;Sarcolysin;Medphalan;D-Melphalan M+H;M+H;M+H Multiple InChIKey=SGDBTWWWUNNDEQ-LBPRGKRZSA-N;NA;NA 305.0842 41 3;3;3 305.0972_50 0 0 0 0 14349052.75 18430516.03 950920.2753 1826559.626 6166257.898 8725705.823 13508126.56 17073829.74 4075614.87 8967276.527 14307934.69 12689618.5 14526753.04 563133.8612 12505677 3123712.904 11341909.24 5718973.341 3507614.646 3758628.181 18632907.23 12751040.82 5347216.816 10717681.99 23597175.72 7723009.407 3831941.193 8286595.651 12513136.69 2479968.707 2906695.91 2674889.674 12019236.55 5415997.931 1575724.165 14256729.93 2692586.1 5088965.283 0 1719037.965 12658416.25 20272274.26 0 0 0 0 0 0 1697494.637 1501389.915 12583794.23 0 3660608.029 4445669.655 4522241.258 5923647.506 2294433.46 5969697.946 13461650.9 3177658.437 3193899.435 3364224.237 0 4129188.413 1768440.207 3340963.24 2001483.166 24237734.94 1886657.742 1474910.191 15473185.66 3206811.342 12185521.06 2565297.564 16858130.19 5765801.309 5595331.028 6269844.758 8530849.408 16831573.33 6255131.292 8830643.182 9168048.975 17081705.4 12006981.07 10705918.48 719314.375 18962138.31 18919566.83 16183269.06 0 0 0 0 0 0 1772651.57 966030.1245 7625096.243 2089238.462 2788543.706 6094314.017 8220075.373 6253105.043 7100587.031 10195100.93 20757710.41 1546222.757 6704552.128 8546319.609 14991005.68 4107108.901 9360217.564 10742567 1803958.844 7720545.576 622350.0799 707485.8435 3187056.15 5157740.489 14105077.14 2582903.671 1320248.467 2218107.887 30885031.15 11681347.29 22236224.81 8201442.24 12317952.79 7798018.923 12609495.34 8152094.047 12357321.28 7485376.755 4160543.194 3055086.115 10273994.49 13038334.63 0 0 0 0 0 0 1233312.906 1431518.672 7712244.862 0 1843202.511 2260772.884 4515478.428 7741125.724 4130959.314 0 0 7471985.411 24516443.11 20372587.32 11245149.7 14785493.81 6619958.754 3721142.51 4034211.58 1105600.898 1122755.718 12981757.23 16348559.9 2697371.661 2253852.085 11007657.91 8416297.578 24992091.29 11419054.24 1782471.328 11207221.91 16735519.29 8372419.121 7301456.295 7763620.629 3023842.432 13169678.67 8151046.996 8429714.756 0 0 0 0 C12270;C19013 N-Acetylaspartylglutamate;NAAG;Isospaglumic acid;N-Acetyl-L-aspartyl-L-glutamate;Propaphos M+H;M+H Multiple InChIKey=OPVPGKGADVGKTG-UHFFFAOYSA-N;NA 305.0972 50 3;3 305.1566_69.7 2271616.687 2528081.26 1840247.034 0 926168.1689 0 1578231.228 1474145.894 2239245.707 5896928.072 1049817.122 0 1753962.252 6713630.541 910175.8674 0 1553688.827 0 1532072.18 16294012.51 1445969.736 1181696.33 1512035.908 5802828.231 977856.5684 1804586.336 1543318.735 1401216.018 1486867.512 5588983.586 1683872.032 1626862.946 1365829.626 1842479.018 1779776.922 14096608.37 1431603.17 0 1193400.417 1310017.383 1379658.965 1153209.753 3692092.759 820181.7253 1278268.84 1015508.566 0 0 1802711.376 1645254.398 1434539.122 1728405.636 1494518.573 1913916.469 1958282.514 3781146.077 1488646.71 1707861.091 1541747.507 1968848.472 1184666.456 1571740.722 2174574.921 2106615.578 1837979.096 1698972.343 2010168.089 2095780.941 1727366.51 1564334.013 1915865.848 1458437.621 1782788.416 1964472.373 1707474.938 2112644.695 1661832.957 1684033.542 1852319.824 1830147.153 4595158.24 1864794.452 1766999.147 3925023.02 1714921.425 27322761.5 1970907.881 2283183.23 1964909.006 1772872.639 1007868.508 1987331.048 1164177.742 1794731.501 1595324.017 2020291.599 1308752.32 3170764.292 1559312.191 3065187.614 2233755.948 2677070.51 1036913.279 2777118.079 0 2242649.621 2109699.56 6076779.521 2373065.373 0 1558041.77 2156137.244 0 2038600.972 0 1656141.433 2028296.808 1868575.007 3355662.276 2495455.444 1044316.63 2791543.764 2324759.614 2359009.819 2848279.081 2075908.752 1791391.752 2014582.356 1007254.878 0 0 22184394.31 1519172.544 4841004.123 0 3041980.747 0 2297034.605 2015140.819 2863789.758 2039030.615 1708882.961 0 1441576.702 2218830.949 1952634.047 1481736.958 1356103.188 205123.1077 2020293.208 918390.527 922545.0858 1439506.998 1848371.571 1327535.392 1151529.826 2343262.018 2982512.603 1592843.527 17918065.01 5193009.646 9852138.465 11278723.86 0 2289104.987 819374.4087 1764723.157 1160089.496 676984.4881 0 679817.8853 1554775.56 743365.2381 9213809.235 527699.3603 7601392.46 315811.0976 1022974.185 1228340.653 689966.9268 1026785.629 1051123.403 790019.2685 1023874.91 1186023.148 1030885.914 540882.5383 1409745.361 568088.0959 2785742.05 4650042.337 C09068;C14348;C14614;C14637 Candletoxin A;Bisphenol A diglycidyl ether;22-Bis(4-glycidyloxyphenyl)propane;6-(Pentylthio)purine;6-Amylmercaptopurine;16beta-Hydroxy-311-dioxopregna-417(20)-dien-21-oic acid gamma-lactone M+2H;M+H-2H2O;M+2ACN+H;M+H-2H2O Multiple NA;InChIKey=LCFVJGUPQDGYKZ-UHFFFAOYNA-N;NA;NA 305.1566 69.7 4;4;4;4 305.192_196.2 755170.4997 3028454.846 1246035.838 1039373.241 0 0 738265.0622 0 674943.0492 0 0 0 431377.5223 1624453.596 395288.4267 0 0 1347481.005 0 0 0 0 391225.8188 1003850.77 0 0 0 517536.9501 1889935.684 0 468304.9505 0 1718846.079 1160543.489 726506.1339 0 799243.7996 0 649018.737 0 0 0 0 0 0 630190.7139 2096705.769 2541429.99 3176557.234 3093998.401 2575386.551 930455.184 931873.9505 2074798.14 1621578.093 589051.4168 474599.9696 1960032.677 1106741.05 1825943.269 1957404.488 280902.1696 1536696.156 1291161.778 1202074.592 674988.7062 1178948.294 349934.3587 863514.6011 701850.5134 1310414.656 532495.7785 1089856.517 911642.1128 997060.4488 683507.9159 1976841.185 628828.296 1670063.326 277418.6076 1539631.383 994319.508 346506.8055 321882.5946 1801241.747 0 689872.7161 1545636.074 1028093.716 895167.4538 471154.2365 937445.0788 1751367.68 350463.5957 1351202.264 1130257.389 1700722.345 1149711.969 2578617.227 2188375.635 654743.9985 1363815.99 1174085.784 1136587.607 1676235.295 1190953.811 0 1042474.132 1551269.6 1074811.695 1321338.322 1472702.922 865873.353 1269663.794 0 666690.7974 1148979.52 315762.3996 1360906.462 954191.6555 1060641.676 1016931.077 1364134.446 1388016.826 1304820.596 497893.9965 312306.9727 841099.6589 511010.7588 241793.9712 0 0 644244.9071 0 0 649439.1754 690045.1916 551400.008 314951.9657 770884.8479 782062.2865 869060.0828 1402778.702 2511825.093 2341665.446 1631701.348 408763.1874 2984309.742 1589562.079 1612242.349 0 1492596.443 1441012.253 1323311.366 976649.6058 302633.2141 450214.8345 1764423.969 1007767.855 0 0 0 0 0 0 552227.271 1375298.496 405142.0504 1794189.928 545063.2898 1111018.626 377447.7723 1589772.362 0 1215166.894 0 1114677.065 506153.4889 0 465429.0204 528146.7514 424595.1063 516315.3403 1662446.785 639829.1483 674600.302 1059456.162 1784484.92 2014274.219 2187930.977 1171799.127 C14886;C15169 16beta-Fluoroandrost-4-ene-317-dione;16alpha-Fluoroandrost-4-ene-317-dione M+H;M+H Multiple NA;NA 305.192 196.2 3;3 305.2471_13.6 2609731.428 25903160.44 11419260.77 11171877.06 333757.0557 247870.5861 205477.8211 164216.6447 216322.682 220913.829 202817.0152 190563.9194 270907.5139 252290.4758 174692.3749 152359.2957 116606.5817 147290.6715 145829.2044 172967.1661 171912.7374 177140.2518 219658.5696 149225.3143 202353.7871 240203.798 172309.5596 142157.2546 169878.6203 170455.303 150821.7441 129083.3605 137635.2019 254937.8392 131413.2124 254762.2803 151370.1975 141830.1989 153397.8623 0 134875.4593 132187.2308 191226.3652 194857.1809 199632.7589 147018.5956 8677415.226 9535459.393 30628701.16 28076720.37 10331117.43 9729290.317 344923.1947 401485.2495 248053.4641 103473.9591 242657.9334 104743.2493 114383.4571 112229.1292 68226.68776 202667.104 109972.3594 189081.5478 81025.64967 0 104937.6606 0 95261.46485 86978.51793 0 38174.82344 78041.69424 131493.55 82239.91065 0 26871.7427 0 105727.1111 8937.924939 62560.96165 0 13652.73066 56129.01535 11785.35455 0 45935.08785 0 43120.02837 0 34357.24177 55960.30981 77682.57613 125418.8177 10398485.4 10799097.46 29914866.62 30222048.97 11587565.95 10830858.7 337941.9982 401946.7639 275154.1727 301179.7 192175.1068 187061.0165 161081.6504 221632.0869 213832.0678 212344.2879 167719.8777 159840.1998 128026.5469 194423.9339 121173.0368 108478.7038 120839.2872 134499.329 149107.9225 194438.2316 265536.7091 226903.4521 129976.9601 0 117773.856 160786.7089 98115.92047 198281.8673 101215.0534 106387.5601 155494.1014 163254.0869 802180.8026 166607.1065 137921.999 194338.9646 122178.3708 138220.0043 139005.9704 140876.9293 185305.2565 121939.3946 9216642.001 8044530.423 30718539.35 27656032.44 7837282.471 8894706.736 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8008697.276 8496440.869 27557248.15 3148860.089 C00219;C09057;C09124;C11897;C14493;C14605;C14956;C15176;C15252;C15367;C17920;C18601;C20329 Arachidonate;Arachidonic acid;(5Z8Z11Z14Z)-Icosatetraenoic acid;cis-581114-Eicosatetraenoic acid;Acutilol A;2-Ketoepimanool;Taxa-4(20)11(12)-dien-5alpha13alpha-diol;Methandriol;Protandren;Metholone;Dromostanolone;17beta-Hydroxy-2alpha-methyl-5alpha-androstan-3-one;3alpha-Hydroxy-2alpha-methyl-5alpha-androstan-17-one;2alpha-Methylandrosterone;17-Methyl-5alpha-androst-2-ene-1alpha17beta-diol;17beta-Hydroxy-4alpha-methyl-5alpha-androstan-3-one;45alpha-Dihydro-4alpha-methyltestosterone;3beta-Methoxyandrost-5-en-16beta-ol;Dihydroabietic acid;Sodium oleate;Abieta-713-dien-1818-diol M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=YZXBAPSDXZZRGB-DOFZRALJSA-N;NA;NA;NA;NA;InChIKey=IKXILDNPCZPPRV-RFMGOVQKSA-N;NA;NA;NA;NA;NA;NA;NA 305.2471 13.6 3;3;3;3;3;3;3;3;3;3;3;3;3 305.2682_11.1 357514.3866 8666755.908 0 0 15064.00216 28803.1438 25360.90042 57858.65692 20910.1103 0 12169.1632 25300.40222 68383.98805 73762.79973 46234.24036 94207.6455 73751.22162 69015.3598 60283.80036 19552.65582 19838.24905 37012.22825 45718.33673 32131.06644 41709.91363 21180.05745 37832.91765 83227.84771 103851.8933 111637.1775 87302.92314 54801.82881 32599.82319 80367.11722 39802.86427 20780253.49 69931.0731 0 0 0 42425.98286 73417.12552 120070.2096 92606.11207 89403.67105 50444.8109 0 0 0 605269.5253 511782.7846 710436.3721 375731.3789 502038.421 790260.735 843812.667 971598.4457 831772.4376 682632.9392 427113.6476 713618.8425 574093.6808 428507.6117 678031.0093 430501.9938 0 296115.4414 0 322531.9215 288396.6919 0 683508.7081 474695.8185 464163.6453 497073.1808 641139.0834 542229.459 771659.2497 701725.212 872563.8936 839857.0469 789151.6826 572671.0343 566911.6107 527581.0444 344110.6387 490050.4573 440765.1899 367953.9898 463625.6912 543539.9255 547661.2661 374680.9661 776765.9897 12100899.44 0 0 708149.8218 482482.2058 516450.7728 640357.735 689297.3681 555415.2032 580563.4363 625406.8653 932098.9047 664475.95 688959.5368 685751.9758 1122413.58 1003724.642 1120663.834 934518.8048 1011865.641 1012603.729 970894.4196 802008.1614 874052.5157 588803.5817 605065.3836 891381.0566 811919.1027 842540.5696 674407.0877 618262.8356 619753.6997 764446.4652 1025959.08 982399.0431 925107.2663 1159668.658 824716.2981 678097.5271 795073.4402 1004262.602 620394.4774 600153.9779 742538.8418 585404.1545 744233.5062 907440.8942 1530065.76 1531043.451 0 927047.9601 128750.9153 75288.24878 88391.9635 128613.2051 118394.5132 75639.90929 70127.84174 64053.96135 75605.58723 82153.22466 95556.27281 2986411.064 2627965.753 138137.5784 111391.8271 72686.24231 83822.90878 9274670.315 7522880.078 23403350.24 79673.31472 80716.19914 96788.77258 73483.52702 181446.6806 136968.3775 176119.1645 141136.8206 0 45992.9587 97413.32165 40707.92317 27562.99384 100745.6567 42366.07283 48535.04222 26080.81511 99420.31854 148392.5617 116346.8644 154085.664 69545.35127 0 55022.05338 0 35999.89222 - - - - - 305.2682 11.1 4 305.3033_20.1 324129.8951 0 0 0 3123443.73 3648530.698 1166446.189 522878.7368 295055.4552 269325.3407 1201022.749 838475.9656 3648671.57 304004.3893 492685.0372 283797.9613 316195.1603 268856.8225 265682.4538 456032.1976 309266.5129 341612.0721 1604110.598 257312.4403 3133829.875 3197101.589 672022.2302 262854.3294 376494.1189 251400.1686 213346.9188 310493.9988 384547.566 301959.7666 339565.4709 0 436230.5787 358101.2202 159983.3346 0 175748.9308 658126.9474 603405.6895 511361.2628 4400750.041 4363553.103 0 0 0 350902.8917 328826.6464 0 1311460.639 1644188.483 502327.5751 1511577.992 392636.7135 0 350848.9249 476564.7828 360980.0638 412078.2862 573158.7909 3152150.577 364532.4453 0 1130583.883 6979195.444 339977.6894 369762.4427 0 360628.3916 1417370.819 1453167.063 386648.4485 510555.5306 379010.0291 4811467.538 344647.5252 1794341.053 0 586028.0274 384544.6998 476356.2933 411039.5278 550781.4245 531147.2108 461120.1687 448810.5473 0 451324.1704 1584138.331 1687162.722 1302148.292 0 0 0 6223218.232 448722.7433 470483.233 1713754.412 1548590.293 473399.0817 457534.6447 526726.9589 530274.8778 815925.6544 467515.2302 412975.8452 432913.0921 932928.5088 600390.6557 391065.8309 629085.0183 446771.7468 1037517.714 872520.1051 492065.011 480568.6053 411434.1871 2192543.561 1883309.052 541359.3134 397059.254 388819.8523 447909.0904 1177442.565 431391.5301 565398.0791 612982.2989 719994.5198 500196.2766 427495.518 504980.1058 640476.1587 891047.2756 589829.6757 597916.4428 472187.0954 492030.0821 1874968.212 1477489.806 0 0 6740960.325 2298247.635 940441.227 0 2628225.69 2696472.259 937911.03 154310.0153 0 138242.6955 0 0 0 1276664.146 0 2727099.212 0 0 0 5596768.221 0 1895587.118 0 2461757.375 2476413.032 0 1468868.572 0 0 0 1476371.013 0 573427.7078 1865152.492 2372506.11 143196.8033 338510.6564 866272.5892 410313.0251 1930806.301 3667895.511 2124324.118 2398593.977 387818.6368 516219.2765 2115443.333 1230764.909 - - - - - 305.3033 20.1 4 305.8988_12 437692.218 527742.7366 466107.9873 282505.5815 332558.8043 198817.3867 257606.2232 250306.3963 201607.5536 0 0 0 0 118169.3301 0 141961.8463 0 118076.6416 93318.63884 0 0 0 0 104335.2964 0 0 0 0 0 0 0 0 49453.97658 0 89017.58318 0 0 0 134381.7417 0 242377.6591 104911.1154 83373.31865 57467.21735 0 0 0 0 0 0 0 0 0 0 185986.3212 0 0 0 0 0 0 0 0 309645.1743 111283.3798 0 0 0 129349.3677 205484.0316 0 0 0 0 0 0 0 0 0 0 0 0 371463.7971 0 0 0 0 0 0 0 0 140202.2802 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112542.741 247686.0483 0 0 0 260529.1821 341397.9245 116266.4137 0 0 35979.58526 58051.51072 164129.2097 81988.01539 0 62479.47262 0 0 250090.8056 0 0 0 0 0 0 284464.915 0 0 0 0 0 162201.095 0 0 0 0 0 252332.3516 294525.1841 298902.0117 194398.2457 0 375580.58 0 311941.8285 126788.7138 144787.8628 217029.1595 304545.9696 300170.8481 0 224908.3266 314441.9675 277838.9858 0 0 191960.9879 0 - - - - - 305.8988 12 4 305.9043_69.4 2273918.76 725997.769 848872.449 511587.7841 0 0 708155.092 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 539046.3435 1081178.559 3484471.157 1596899.271 0 1099055.852 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1228440.752 0 1495730.568 2017597.52 685735.4895 1191436.871 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1749950.499 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1554798.404 1365765.44 2058469.559 906086.9753 1362934.796 2096286.147 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 920473.1 858882.1761 2647582.66 - - - - - 305.9043 69.4 4 305.914_41.2 5344994.307 3401354.793 4150328.565 5085331.77 12727343.12 12366138.32 3852682.38 4813717.832 5510160.41 7076778.632 7315657.018 3736909.634 5064280.087 6485015.106 4442039.86 7802650.106 6348716.673 4997055.548 5249207.649 4159210.147 6649930.071 10064280.46 6365519.93 6165239.435 10296242.43 10625764.36 4392406.176 5227819.022 7242200.06 4910965.278 5562283.155 6135085.726 5724909.272 5787474.494 6429087.962 3608429.281 3789978.682 6104510.314 4520056.377 6462267.541 5310547.176 7763196.251 8286761.38 6975698.185 9295035.979 9701337.576 0 4156932.984 0 7445010.416 13670470.12 18647338.95 6081317.664 5723346.423 5175545.997 4746377.075 5384047.026 5066515.723 5169296.846 4804630.15 4696960.869 5112971.511 6539216.223 4560328.651 4783355.868 4238006.658 4545088.287 5356777.414 4363997.386 4753181.151 5051690.66 4775586.695 5057886.059 4951531.603 4694817.449 5494304.47 5327485.715 4081168.97 4393390.122 4490140.228 4475486.906 4536566.128 4715563.347 4754475.679 5098464.281 4665345.31 4438891.297 4846785.715 5469952.675 5584522.608 5360135.067 5419026.484 7040414.992 6697738.203 12094962.4 13299562.07 7148362.627 5940358.981 13524275.8 10748162.42 4941814.359 4193959.9 3737614.378 3375374.482 4787668.552 4167006.769 4185679.838 4111454.454 3658401.036 3120954.374 5716593.935 3895540.969 5633574.39 5360029.366 4629070.675 4915360.283 3933154.791 5798514.729 6105389.067 5140453.894 3478022.668 0 5120284.697 4759721.98 6302516.392 6968273.157 4567313.372 7020672.397 5544463.466 5564200.01 6155928.523 5387569.743 6048304.31 4421321.567 5631607.22 4138530.534 5384247.031 8158051.376 6455067.505 9719243.391 7691468.478 7815448.939 12956733.83 10905098.17 6905520.337 5871617.318 7096557.171 8169154.172 3282689.673 3572177.5 7576655.733 3277633.504 5058404.064 4836711.436 7426411.811 6993511.333 6275913.349 6909662.987 5596801.241 5424824.148 9235700.481 9694372.229 7185032.279 7219263.075 0 7454405.315 6010721.464 0 2890162.084 8526181.48 8506843.469 6564032.947 0 6348664.962 10045035.4 0 9355504.088 4864716.586 0 6313537.626 6852089.755 5811501.823 5710400.218 5416050.67 6964304.805 6348530.772 6543808.778 6762311.234 7159409.124 4442601.167 5877244.679 - - - - - 305.914 41.2 4 305.949_65.9 0 1014085.26 0 6521024.652 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6134985.019 0 5708968.162 3656822.239 7769497.37 7893476.534 0 2037203.806 0 1675757.412 0 0 0 0 0 0 0 0 0 0 0 0 1333290.164 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1712741.533 0 2087283.11 4953153.118 1840120.564 7262774.496 0 0 0 1152144.682 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 826231.5275 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1422652.315 1627309.968 2362920.558 3579254.074 2772390.806 2543842.449 1262462.85 899013.8238 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1255766.007 797315.698 0 0 0 0 0 0 0 0 0 0 0 0 0 0 445649.275 0 0 0 2741902.564 2154394.165 6659930.694 1105929.919 - - - - - 305.949 65.9 4 306.022_235.4 0 0 0 0 0 0 0 0 0 0 0 328659.1504 0 0 0 0 0 0 0 0 124200.9525 0 0 0 0 0 0 136884.5399 0 0 0 0 0 0 0 168481.5369 263696.3556 22998.32775 0 32711.29206 0 193833.6305 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183962.7606 0 0 0 0 184132.9098 0 0 0 220073.2379 0 1022812.737 0 0 117524.4173 0 0 187298.7247 0 0 0 0 0 0 0 0 0 0 1124484.39 0 142050.5812 0 0 0 146593.7041 266076.9729 77533.69525 0 153139.5179 0 200450.8014 0 0 0 0 0 0 0 0 0 121355.7832 0 168994.1532 0 249609.3156 0 150979.4075 0 138434.9927 0 127657.3026 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 74586.17758 0 512077.4863 0 119422.775 201868.4512 0 0 0 111650.9363 158080.4288 304546.6471 0 0 0 154716.5711 0 0 0 190962.219 119500.4772 0 0 195447.0929 150311.8276 1111530.936 0 0 396195.5823 286505.1676 201807.7464 232991.8245 0 156484.2961 0 0 0 0 0 0 0 C13112 Ancitabin hydrochloride;Cyclocytidine M+2Na-H Unique NA 306.022 235.4 4 306.0327_195.3 946497.6098 0 0 0 12688238.95 11959706.12 941695.7073 2643215.057 5026630.285 8887200.734 5852666.048 5592033.3 4965742.896 7239033.785 2099483.6 9369336.76 2702530.797 1147239.669 4727770.122 4158931.601 7552595.412 13740876.24 6535169.114 4430990.606 12206270.32 14274145.61 2442239.943 4320023.361 7329329.13 5535113.188 6007463.223 4187379.531 5067308.338 5182333.658 8422163.869 5391052.861 4314323.246 6255076.475 2941250.947 8189551.386 5956289.364 6629526.379 11483204.84 4011126.701 15229137.12 16160594.99 0 0 0 2928028.42 0 0 3376390.278 3213790.568 5824484.095 3440074.32 3501253.751 2410447.66 3921611.922 3233428.05 3266922.573 3624282.526 10912649.43 4567181.88 6873999.653 2782341.991 3105094.084 6895990.047 4101798.007 4361877.555 3613903.934 6703345.091 4545632.259 4684557.513 7354862.04 8054472.07 6039093.456 3854069.125 5323372.66 6681941.864 3916438.273 4520362.851 10291717.69 10618437.8 8432758.939 6396107.579 7943165.423 6617618.144 8198814.432 16336608.12 7309534.002 10564481.53 19635460.59 19796615.45 2158734.316 2208008.626 0 0 0 0 1680804.875 1537533.955 8107245.972 767684.5636 5196545.527 4574392.591 4081806.215 3901154.722 9116335.757 5580293.687 6157050.184 3258290.848 14974595.79 8684757.467 3581454.741 4433181.697 3943543.191 10059882.7 10458849.78 8870959.634 1473172.006 1093344.529 8568758.689 4942860.491 5694466.419 11839534.81 6936843.245 8554437.98 13423468.83 7783254.338 15652579.18 5310920.946 6110598.032 3065684.568 10944501.28 6356628.225 5852051.001 7361752.148 11939481.75 12021868.73 15064569.22 10860118.94 0 0 0 0 0 0 891556.2582 1043834.77 7514080.628 642155.9993 2016283.787 2054151.688 8540618.553 10749327.14 5376974.541 7741673.062 3838533.054 6939533.529 12416843.58 12945516.49 9929647.945 7696310.743 5917504.161 9869778.577 5029613.04 849995.3556 843412.5001 11392801.83 10767664.93 9463756.942 2913227.62 10776706.61 14097784.67 11077983.11 12186094.95 7365100.939 10422577.26 11288419.16 12823314.67 8821343.087 6667751.662 6780673.666 9159930.623 9035954.054 9247521.381 0 0 0 123446.7366 C15297 24-Dinitro-1-(3-nitrophenoxy)benzene;24-Dinitro-3-nitrodiphenyl ether M+H Unique NA 306.0327 195.3 2 306.0495_87.1 0 0 0 0 0 0 360420.296 371569.5683 0 0 0 257140.0182 0 0 0 0 0 82023.62508 0 140181.6599 464458.6957 0 291029.6932 0 0 0 603356.7108 532171.0185 394416.0429 0 0 0 0 821420.8711 0 0 427584.0379 914402.4048 118910.6471 416082.06 0 502500.1454 290141.4216 320246.0185 0 101594.8831 0 0 0 0 0 0 0 0 386965.7114 135426.752 35366.05223 0 279861.5419 922700.011 145382.7853 396526.7191 273676.0403 772710.3745 183042.8249 0 133649.3674 120858.8514 1168898.5 792146.5623 299489.9294 280318.9401 29733.12453 0 820624.4493 382819.5587 183586.1585 747558.0956 359907.1448 493004.0045 310392.6384 156827.9039 912277.8011 844957.1076 0 1162324.441 483266.9678 0 622597.841 144300.2764 368747.4038 122623.7615 96672.19089 142390.7545 0 0 0 0 0 0 57323.10087 0 984716.6889 649327.9481 704680.1559 219110.6491 395573.6118 0 385329.6537 631394.1886 494825.5877 0 934030.1311 281114.5967 304640.0621 308491.1258 212658.2685 100582.9901 366373.9101 545220.6094 62474.2871 47828.88372 452529.2683 522432.5589 0 139236.1796 171991.1216 663511.3953 762005.5916 862041.0709 354986.8517 545896.9303 656694.5946 0 1210429.965 201099.7183 328162.312 0 496757.0146 0 115667.8413 178729.1433 0 0 0 0 0 0 225627.6233 239249.2392 318024.1053 314123.2116 219639.6725 257839.5992 264477.1367 310999.9048 0 255020.5808 315858.9344 367305.176 255780.2369 424711.1409 622988.3117 0 3014872.92 294046.3827 304521.6128 240358.0993 227290.3807 260022.3456 345366.5772 291803.4532 290419.9524 293844.7073 365493.2923 428117.7876 268456.1441 320080.8045 389978.3104 337730.604 470249.6759 335458.2043 267996.5157 371260.7493 341570.4269 250181.2571 275129.8979 0 0 0 0 C00941;C02354 35-Cyclic CMP;Cytidine 35-cyclic monophosphate;23-Cyclic CMP M+H;M+H Multiple NA;NA 306.0495 87.1 3;3 306.0616_93.4 0 0 0 0 563123.0243 0 0 0 0 0 861752.859 1762043.78 2649374.088 656414.144 0 406295.8243 664636.429 0 688003.7708 0 287448.9358 0 0 0 423326.2542 0 0 669311.6898 0 0 0 0 775958.4213 0 0 0 693631.3442 0 0 0 0 0 365393.848 633523.7884 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 784045.7002 0 0 0 0 580862.3289 0 0 0 699222.7834 0 0 0 0 519189.1342 0 0 562689.9276 0 0 0 0 0 0 0 0 0 0 387770.0348 0 731874.9637 0 0 0 0 989007.3 0 0 0 0 73543.6479 2535471.047 0 0 0 0 0 0 0 0 162472.3277 0 0 0 827015.0008 1122247.69 0 0 185984.1276 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 487785.8563 0 0 0 0 1411465.443 0 0 1112893.047 265741.195 1129845.786 0 0 0 0 2097524.103 0 0 0 0 0 0 0 132979.7331 958993.281 796953.6138 0 863597.5059 598694.3012 352162.3508 0 589266.0018 0 0 0 0 0 0 0 0 0 - - - - - 306.0616 93.4 4 306.0727_69.9 645282.6388 1538831.515 507021.2313 690301.6647 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315370.6331 608842.7679 1238794.534 748873.9256 289480.4711 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298465.4282 243213.5576 627939.6639 461356.9067 391651.3361 386006.0885 0 0 0 0 1667891.122 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372613.2365 355670.5638 423720.3061 222260.3831 154575.3237 213626.0453 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127804.6783 170380.1551 153316.997 452021.7691 C20559 4-(beta-D-Ribofuranosyl)aniline 5-phosphate M+H Unique NA 306.0727 69.9 3 306.0867_70.1 1438744.501 0 485432.804 994805.7427 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 708595.0041 1162025.642 1013006.478 653783.0971 1351213.995 1317978.415 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1499217.268 1471005.846 632181.4767 668376.4999 780340.6 782368.485 0 2244544.148 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9053145.424 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 655405.4641 699226.1343 609057.5067 712564.5848 555602.4183 477885.5067 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12324748.2 0 0 0 0 0 0 0 0 0 1554639.545 0 0 0 0 0 0 0 0 0 0 0 0 576556.3699 462548.8081 653845.7013 889184.5466 C07693;C13752 Fenoldopam;Phenylamil;Phenamil M+H;M+H Multiple InChIKey=TVURRHSHRRELCG-UHFFFAOYSA-N;NA 306.0867 70.1 3;3 306.1009_43.9 0 0 0 0 2008995.678 2982333.625 0 0 0 1079065.27 2320620.221 2390020.86 4248098.254 1046056.572 1239118.507 1582673.564 1727393.156 1655758.106 1349896.412 0 963677.6612 274739.3571 116088.3771 0 2519362.037 2856304.634 0 668470.9037 3141991.733 4961652.044 0 481282.7174 2441185.996 0 0 0 3291082.391 1514052.915 0 1752289.997 0 2530817.911 0 0 1514063.183 2761030.419 0 0 0 0 0 0 0 0 1305858.802 0 865245.1781 0 0 0 0 0 1423127.444 0 0 0 0 0 0 0 0 1361637.856 0 0 716809.388 1848667.182 725738.5748 0 952938.4964 7040511.859 0 0 2482120.963 1788015.923 2938474.033 0 0 878049.2657 729688.8252 2480292.054 0 1030263.399 1155324.431 947122.9553 0 0 0 0 0 0 0 0 2210100.131 0 0 1460135.55 697105.6597 777326.4769 1138463.332 4324676.141 0 0 2385550.977 2988631.826 2762224.343 495802.0798 1023892.283 1561878.469 0 1112348.478 0 0 0 639332.7183 7050794.381 0 0 0 1738845.683 1274641.19 1378645.779 715248.6681 2827586.185 2402447.972 1033489.557 1078650.017 900520.2024 1148110.019 0 2584313.237 986726.7276 897053.5789 0 0 0 0 0 0 0 0 360519.3381 0 0 0 0 595848.0314 0 0 0 4343283.767 4714032.609 3517955.933 3677257.368 0 0 2878358.411 0 0 0 1052866.525 2091552.602 0 0 1481557.378 541529.911 3262632.881 1151425.094 0 677639.7082 2437617.818 2233893.963 0 192340.1455 0 1588122.085 829557.099 904115.6547 0 0 0 0 C18403 Pirimiphos-methyl;Pirimiphosmethyl M+H Unique NA 306.1009 43.9 3 306.7083_51.2 0 0 0 0 0 0 204527.294 0 0 0 0 434002.5984 1655716.638 928676.4748 0 933584.8246 381454.7375 503689.8685 351712.9714 0 0 364989.4047 0 0 0 0 0 0 640795.8825 0 397022.3822 0 244879.9753 0 937454.7449 0 0 0 372895.6811 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 543124.5968 723969.6721 1091293.607 192194.6973 1157615.86 0 420113.3244 698616.5207 0 0 264132.0347 370010.6413 419551.2176 419464.4519 0 1004377.973 511139.4819 229647.732 0 0 1978709.259 411018.6373 2331119.223 855148.6976 397984.1532 0 657481.7421 0 350974.5537 0 571095.1168 0 998546.3481 394299.6044 322782.4447 0 284278.6853 0 0 0 0 0 0 0 0 0 0 0 0 453833.3642 0 521521.8923 351827.2092 0 1265806.72 0 0 836976.4208 0 419217.8435 481644.0046 695553.859 553033.2911 414699.3624 442800.6828 788155.14 0 0 4452435.851 701095.8729 0 0 469750.741 747803.2531 1001486.393 496473.5596 551158.5118 605418.0528 0 503104.244 0 590913.3379 376440.7951 433626.231 3019251.115 0 0 0 0 0 0 0 0 0 0 0 1714979.214 338302.2995 192659.9962 325676.5543 252145.7353 382429.9041 0 0 994588.6502 444994.427 380460.5607 0 3549478.952 1553065.316 1277208.623 1090189.474 341312.0191 0 0 226978.4578 259498.3877 520503.6548 680437.713 227980.7832 306716.1079 1084937.494 499671.4376 1317875.146 0 0 387442.1274 1785657.408 285636.5002 0 2287212.417 0 0 0 0 0 0 - - - - - 306.7083 51.2 4 306.7229_51.4 0 0 0 0 0 0 0 0 0 399994.0215 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 636580.946 415713.7315 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300419.6948 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 468613.6031 0 0 0 0 0 0 360438.4292 0 0 0 0 0 0 0 0 0 406208.5123 175241.9067 0 615776.4908 0 0 0 0 626665.5043 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335703.4785 364101.2429 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 306.7229 51.4 4 306.7388_57.7 7126078.859 16085191.94 13782845.49 13638852.44 7593610.364 3918952.668 1770635.191 385342.821 4179809.719 5445759.344 11860138.18 3097454.59 4469050.342 3341878.537 1481668.12 2814450.173 5944733.168 2452718.505 2712598.609 6437062.395 5948362.567 14920588.06 1872057.072 1630027.671 2501436.357 2881647.443 12954834.75 13171203.19 5732336.063 3029319.566 19032336.41 0 8870862.223 3520730.072 8457217.02 7299378.713 2492510.119 6795822.091 1395931.914 3786087.178 2717050.921 2278939.774 7383264.574 1482036.189 3691753.125 2687896.372 15957124.57 16369941.54 19454599.14 27308278.67 21174516.32 20774183.74 2453389.824 2543019.767 3664036.1 2189554.044 4107218.283 4030364.446 3738277.622 2923545.615 3074412.598 2447759.581 4868211.835 3902862.763 3226687.668 2764552.364 3790485.397 3684340.564 1847192.937 2818940.92 3043120.509 3098720.65 2169786.895 2255377.522 2431517.551 4963367.641 4340493.688 2220762.069 6048447.301 3692614.647 3948814.186 3744894.227 1979658.825 6842854.529 1907388.974 2204978.893 2708681.113 2967319.934 5399173.133 2207980.008 3581242.381 4291870.929 5418464.615 3559518.973 19517616.34 19518211.45 29112221.03 26993908.33 19901894.24 19956662.27 1803016.124 1637063.499 1776868.172 3537638.533 2237661.919 4122142.34 1352798.23 5447182.257 1868668.839 5630073.227 3481929.136 4045085.958 4197530.359 1191974.16 2107237.013 4535759.894 2647236.274 2349378.938 2560165.113 4022616.472 1664179.002 1443466.49 2514343.139 2209413.301 3143686.157 7341497.391 3109572.797 3751749.76 4261804.799 5576136.201 5164229.463 8853875.832 9759005.394 6523719.88 2745090.595 4035897.578 2401498.312 1441298.254 4266807.413 3502614.223 3064963.181 4126966.302 18873725.01 18217877.79 27921563.98 25010796.09 20983671.46 20110546.92 1773595.178 2026150.393 2021953.252 1768852.96 2871787.535 1744571.105 2127469.975 2928150.474 7668934.769 2656716.066 2498724.341 3647900.172 3099304.388 2197897.804 4384672.283 4780124.898 7688417.89 5335146.708 1939298.009 1915971.323 1839638.102 3415647.797 3648063.96 4003155.022 2065447.326 6271145.529 3603363.897 4138437.223 2651973.07 2651623.697 4284945.74 2409203.087 2868116.321 4221406.03 3713325.311 2785675.621 8230915.07 3277744.368 2932243.924 19656247.46 18083760.13 27911910.6 3612518.578 - - - - - 306.7388 57.7 4 306.765_238.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205555.3208 0 0 0 0 0 66055.36989 0 257651.6806 0 315777.7071 0 236968.7348 70977.00447 0 0 388900.5849 435948.2222 519486.9893 0 384419.6504 0 0 0 0 0 248782.1074 373769.2364 0 0 206321.2306 0 0 0 0 0 0 0 0 0 426339.4485 0 0 0 0 393629.6831 0 0 196973.9569 0 0 0 0 0 440234.8516 0 709599.6507 0 556557.1487 0 604112.3832 94445.43742 303540.2061 0 0 0 0 0 0 0 21638.20126 182014.2355 0 112964.2915 0 115661.1349 587444.3758 0 187494.0697 0 0 0 0 0 0 0 0 0 352320.6453 444604.0952 0 564336.2368 587544.4265 566915.6793 0 0 0 0 0 75112.24093 0 0 0 0 0 0 461923.856 243736.8034 518738.613 0 269884.9054 0 166110.9509 0 0 0 0 225767.6534 0 0 0 390470.6723 0 141800.8224 320142.9756 0 193524.7731 0 0 0 489619.3519 - - - - - 306.765 238.9 4 306.8292_60.6 905710.9572 4330154.871 3956470.055 3956794.61 481948.4214 0 1647418.526 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3388399.485 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5816273.877 3850548.923 4637446.714 5248892.746 3454014.519 4240959.133 969034.6656 902284.6679 2151890.663 0 1401920.419 1467354.87 0 0 0 0 0 2837691.712 0 0 0 0 0 0 0 0 0 5527441.584 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3506961.372 4693303.015 6420458.205 4015362.724 4032012.902 4175911.827 0 0 0 0 0 0 0 0 0 0 2112690.824 0 0 0 0 0 3553167.256 2898359.541 0 0 815287.4563 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1079068.981 0 4124771.599 4420680.109 4277540.176 5434000.233 4466924.631 4124364.652 2785023.864 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2984851.152 3420314.616 0 1347612.696 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3950315.559 5289639.519 4986169.083 0 - - - - - 306.8292 60.6 4 306.8946_72 973453.0168 2079605.823 791757.1553 925658.7146 667723.1742 1057286.717 754526.359 757376.3698 532587.945 743703.2151 614414.624 774551.6337 548346.213 898581.6101 1009267.707 852805.8986 549914.2751 645469.952 732890.5279 557296.2702 715671.4348 740043.5877 551559.0939 2139948.627 575496.0696 648237.199 708358.187 416357.3423 749699.8068 495865.7455 452435.8977 435006.3354 535264.8638 707582.3879 417518.9275 1351824.984 394355.7487 711335.4582 600068.9024 992218.3687 1169026.94 556274.182 717119.8009 1082524.775 487841.2187 854259.3819 887112.1523 872432.7057 410071.5223 0 0 0 500750.6879 602447.5891 962373.2242 473051.85 1232797.753 1005114.78 637580.8421 299620.243 324487.3514 1135382.773 1267365.448 1232585.88 1076377.344 1175140.377 833360.1513 519207.0131 1261675.54 611153.8064 451475.6703 628614.0742 760365.1796 0 643988.8116 936166.7843 976244.3088 658588.0873 701266.0532 1058255.288 1419182.89 1296047.4 1290315.286 1138768.806 886176.5188 681594.763 1210664.456 682216.5955 408760.5633 1072007.071 900286.7697 414019.4089 1234058.3 2274001.349 386033.2901 0 0 379867.8467 600830.297 217864.1594 562730.3492 534081.9212 804964.3703 796155.008 1434215.479 552450.3877 784766.5504 971637.7229 1398672.859 881567.3934 832933.384 333235.242 1294661.349 443136.6835 404583.7928 758702.241 432275.6825 923475.0755 600153.813 478063.1008 557894.0746 685200.7464 850838.8608 622755.7466 569648.4029 1379905.032 635474.1483 1125499.741 2652880.91 735972.2109 654445.4223 784551.8002 402635.971 922246.8551 473699.0255 610087.9974 686482.9682 709143.5081 971597.9544 879582.7334 762441.3222 637128.5201 357377.2651 332207.1203 302642.7597 62349.98454 146550.9096 280816.5965 463783.7063 712277.8439 728650.1909 845627.9027 755640.415 956902.2548 786253.5304 637257.763 543836.7694 602643.7773 764331.1546 975317.0346 807334.3685 728614.5326 531260.455 1618867.591 982156.7081 641233.6724 590455.743 1143828.633 1019857.917 973458.4406 781353.6728 1038149.081 1035447.761 870993.6895 573788.2238 805124.3413 810500.0402 1129754.667 3982848.808 689027.7877 619867.1711 767398.5677 911859.3815 984501.0485 990635.4784 760551.3663 743139.3793 202929.5819 219984.5888 188021.6056 333631.0155 - - - - - 306.8946 72 4 306.9014_51.8 0 0 6511067.584 10314407.04 15816114.15 16656143.33 0 0 2081606.154 3838995.556 6060826.218 2798042.833 921551.3196 1253993.178 0 4100016.422 0 0 0 0 366402.6961 1773168.539 0 0 11344840.19 11740192.59 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6829064.652 8424372.661 5806715.613 10269489.2 0 348596.0803 10630924.52 11682760.33 1321863.168 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 908156.3326 3323158.031 351420.6896 806617.5302 7064888.014 8022911.629 0 0 16980162.74 0 0 0 0 0 0 2478380.294 0 0 1159838.262 4124101.072 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8500272.841 0 0 4867066.811 0 0 0 0 0 0 0 0 0 0 576848.6014 311749.2847 552116.1851 411588.7541 10140629.6 13440704.56 833619.5133 508959.1982 13292194.44 0 0 0 3207540.173 0 0 1590983.88 0 0 2584838.001 2862326.489 10441450.07 0 0 0 0 0 0 0 1275825.92 0 0 0 0 11897408.86 0 0 3301700.869 0 0 0 0 0 0 0 0 814182.1933 5300706.824 853562.6262 0 - - - - - 306.9014 51.8 4 306.9574_80.3 9812737.707 2105094.698 3380003.771 3421691.703 20377440.61 22814294.32 15278912.89 20067987.27 20274603.65 26452636.75 25996613.34 26994891.09 25504709.35 23995365.48 18492617.78 28963787.57 20648171.45 16403580.8 23189037.26 17127671.8 19803980.25 33932163.82 14315940.27 20714023.65 21912294.1 22679789.45 22252954.05 19283905.73 27975263.87 21786543.62 20731333.31 20695292.73 19994222.7 25081063.01 24638287.82 18466226.74 22076257.33 26275500.92 16947022.25 19205880.89 27104843.09 27229516.54 35425011.14 26678697 21734051.16 23078621.33 4175965.407 4616804.62 3596239.899 3225408.496 4223869.714 4467668.878 12199955.09 12132115.68 22501274.41 20420223.09 20758979.34 20641013.34 21392967.28 25523458.88 21470817.92 21050963.15 28069215.11 26321418.35 20721106.62 16542647.91 21373097.67 20536405 19931492.86 24229601.58 21830817.09 23898206.2 10381658.93 11237228.68 23765514.22 33618140.52 25440726.02 20358665.38 22112736.53 25348852.03 23742556.5 24920210.72 21872980.28 30878895.37 26075369.62 29250209.23 23550632.62 26916271.52 21751543.48 28465634.38 19389317.31 20469864.97 19316757.76 18636891.73 4195678.655 4365972.317 3092855.887 3704121.434 5692119.137 5503355.987 10996453.98 10374634.77 26070550.34 21332816.74 27719890.42 22837119.82 20069898.89 29459001.27 27652857.28 13531476.58 26744010.28 18430733.34 30636930.77 22892476.32 16795969.3 23332983.74 22427349.27 22181546.98 21640222.69 21564259.56 8930913.994 9717186.852 20957113.93 19732514.58 26820057.07 24463961.01 20667518.37 26221499.89 30859922.36 28041299.74 26906370.64 20002094.03 24192063.42 20668678.93 31577516.14 22561966.07 22601479.83 21659449.88 30108839.78 23257071.86 16900937.72 17008085.73 5212914.643 5342416.405 3823272.762 5629869.921 8056216.689 7936686.773 11459327.14 12344008.1 27600853.82 17823341.81 18017506.11 16849396.74 21618718.36 23444167.93 21163095.44 25218817.26 19203808.24 23883487.46 29047878.49 31006988.87 24065035.76 23021139.28 18383708.25 19391050.72 21513305.79 12005071.83 11603395.33 27239271.08 24439957.38 25624966.92 13684149.76 19253967.56 28463294.75 36504528.2 23166176.3 18358424.16 28278207.73 17438821.85 24992067.04 22803181.13 24441104.76 23177889.81 27873306.19 18681159.86 18286562.53 7807930.209 7741590.817 5836131.924 11121387.14 - - - - - 306.9574 80.3 4 306.9941_98.1 993849.4282 0 0 0 0 0 742367.5207 495983.124 0 0 425751.3651 0 545423.8288 0 677211.193 0 470045.9492 417398.0278 551976.674 709685.5041 659992.0619 767741.9708 0 0 0 0 503430.9353 0 516832.126 0 0 510837.2056 673162.5948 456574.2434 0 0 0 0 0 486245.9273 669222.562 0 0 0 0 0 502015.571 0 0 977259.6812 0 0 343745.5505 447472.5453 1495029.114 0 476680.4751 411256.3836 912124.6695 562537.175 2015603.742 1306237.926 990907.9163 799586.0062 1054548.953 797159.2305 237369.2803 587559.0527 531828.1364 831983.3252 477506.9512 757131.6995 362871.6949 221425.7312 672262.4907 178251.2727 374813.9856 242723.2012 1005726.738 1119859.926 597968.643 939311.7583 1245540.68 298100.8355 845363.8813 0 954891.4949 269202.3672 465751.4923 1237608.14 178545.4479 0 449872.1454 0 559053.2709 201010.4471 837200.3493 732194.5306 703822.3107 736936.6565 377974.4165 402835.5175 407690.6074 172846.1721 412798.4703 623595.1024 862650.9905 702488.2187 1179803.233 127408.8707 2649990.674 450762.3222 745643.4753 176722.169 268021.353 542215.919 562176.1863 615001.6772 522929.5701 620692.4 383967.9515 296538.9658 266339.1343 615337.133 1983442.481 336656.6504 755934.7968 0 0 1676768.401 735130.521 405993.7849 683085.8991 438140.6348 481010.9043 382409.2201 482474.7116 323391.7554 755433.7607 447525.8819 259817.5032 407185.7055 759662.609 829008.334 914785.8117 849984.9983 962356.0809 915930.6868 452715.8224 453945.7652 560114.4668 693440.9091 231267.1006 507071.6949 170700.3333 467351.3903 627524.5238 0 295100.186 849492.3876 1270449.646 502311.1111 713636.1674 489751.7152 819905.6482 0 0 446785.882 397916.4418 431756.8986 300808.3723 470578.1094 345961.0566 337716.9546 0 569415.0684 0 418071.1111 813592.3902 422235.929 0 348760.7012 556356.5279 443106.3491 585411.0577 552362.5795 591042.4221 1085477.086 1102554.522 856624.1556 3040963.517 C18775 Benazolin M+ACN+Na Unique NA 306.9941 98.1 4 307.007_80.4 0 0 0 0 1217478.531 521835.5408 220776.4036 160494.9582 336858.5771 81116.09648 335936.3782 0 317397.6838 0 91549.56166 73003.51568 86880.09617 141566.2869 202876.6149 0 151649.4395 0 0 480631.3375 382885.0909 0 24302.38571 330345.3977 0 443119.6912 132173.5011 421355.5231 243377.9706 1763696.232 0 1562606.604 689300.2991 0 0 0 0 2569602.174 0 0 0 198513.6942 0 0 0 0 0 0 269033.8792 0 0 0 0 0 0 282846.3193 0 0 0 0 0 0 0 0 862820.2325 0 0 688416.8615 243504.2111 279395.6916 407940.3688 494267.2309 227081.5818 0 310177.61 498434.6095 0 0 0 0 0 0 305427.7104 316059.4537 218486.2103 0 275627.6929 512406.2867 457407.8242 443621.7397 0 0 0 0 0 0 167710.3482 256173.7013 349729.4957 0 0 0 0 0 330648.0109 3153684.032 553922.4597 712940.1195 560534.6347 180200.8037 205387.8856 82229.4611 334650.0684 0 0 0 145393.5681 144167.576 0 0 881797.4348 192323.2778 0 0 0 453323.0718 136132.4319 0 0 141710.0755 0 251134.3543 200780.187 0 0 313704.7722 540831.8795 405088.3034 0 0 0 0 0 0 229097.4222 176511.9858 516260.747 91410.94888 144718.6255 305031.6357 186701.1607 0 0 0 0 729558.3071 0 0 0 0 0 370260.4753 168444.5966 200690.042 247248.0432 259479.3639 0 0 0 516635.9319 0 472428.2249 355953.0339 0 0 471231.4325 0 402828.1339 221084.2833 226620.1789 279201.5968 535217.2665 408753.6446 0 0 0 0 C02595 Thien-2-ylacetate;2-Thiopheneacetic acid;2-Thienylacetic acid 2M+Na Unique InChIKey=YTPLMLYBLZKORZ-UHFFFAOYSA-N 307.007 80.4 4 307.0342_194.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262957.8072 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420420.3914 0 0 0 0 0 0 0 0 0 777615.6398 439624.4203 0 0 0 0 0 0 0 0 327277.2163 0 0 0 0 0 0 529964.5221 0 0 0 0 0 0 0 0 0 649801.9827 0 0 597527.8421 0 0 633117.0215 0 792937.5391 552456.5148 344514.4583 0 0 0 0 0 0 0 0 916954.8656 740053.2115 749244.3805 927614.9231 0 0 0 0 0 0 0 0 640951.6278 0 0 0 488266.3189 808005.2738 556963.9026 0 0 0 996671.8276 760512.3797 755129.5385 733692.1327 280634.1508 564716.0194 0 0 0 600518.7422 0 585987.6548 211072.8159 898670.1248 1020347.805 0 366731.7579 666224.9079 923361.0271 546120.7041 379061.1856 731527.3856 627330.9356 0 0 732539.4577 784292.7191 0 0 0 0 C02355;C13623 23-Cyclic UMP;Monobromobisphenol A;3-Monobromobisphenol A M+H;M+H Multiple InChIKey=HWDMHJDYMFRXOX-XVFCMESISA-N;NA 307.0342 194.5 3;3 307.0428_47.4 0 38590278.63 0 0 7186122.254 6881061.165 2815892.244 3057537.402 7060839.219 7581289.371 6477637.811 7301329.982 8491234.904 13773131.62 3640651.593 6262395.584 5566945.332 3582297.659 6392429.496 2489372.801 12642866.51 12747833.61 1306032.879 8034953.095 6310757.784 8617677.281 4206332.97 12131852.24 7162336.626 3129013.265 1642102.762 3797612.523 9201073.171 3392603.373 4495213.792 5728837.041 8957234.038 2926423.295 2322535.473 2495400.958 2183235.163 6042034.866 9574000.362 4053794.355 5604525.374 5663652.94 6622003.371 0 40826735.28 40182071.24 0 0 3713989.455 2962619.798 4092471.777 5101431.437 4932672.555 3758951.455 4828479.772 10090833.44 2056895.899 6354355.098 16298641.18 3119028.459 3242424.167 2805108.472 4181674.718 5649523.161 5384775.999 4162850.764 2031857.883 4882957.053 3553051.589 3342790.364 5404241.23 7457033.731 6633160.671 5810334.201 6529883.514 6176281.146 5950829.868 4830966.224 6989002.615 6934062.816 7738017.161 9381868.202 4587909.945 7323802.104 7909956.459 9081562.926 5707463.863 8860345.429 5415285.565 4975563.954 0 0 39611110.7 34777719.25 0 0 1856478.516 1702268.073 8216870.872 4042286.872 5612572.549 3208978.956 5120629.808 4655358.026 4504496.694 3478799.812 29146262.49 3324709.047 7641504.795 10179724.11 4268734.113 5823667.843 5276052.842 5954805.957 2071367.388 5770666.518 1744402.754 1656826.053 5449281.981 11802818.42 13608336.41 11823246.54 2012730.266 3505785.022 9940779.515 11632396.83 4634243.454 5572726.434 8820752.009 3249145.719 7589602.027 3302182.044 3755016.686 4856325.069 9085272.018 4256390.684 3393406.3 3348182.562 0 0 35533570.81 36379191.38 0 0 3141246.618 3061843.4 6887829.374 3231446.327 23701690.4 3535373.968 4473962.785 4152540.037 3501730.409 2999018.344 5706187.129 4879679.762 7646082.01 5729618.573 7830519.874 3441549.143 3375036.114 4886261.047 9506364.152 3020688.659 2942628.669 6319529.226 12887764.1 3478868.103 2165335.031 6056378.044 5296313.23 10481645.27 6359625.309 3062773.679 6175140.016 7422732.817 4925383.041 6205942.263 3665539.855 6018644.23 5721418.253 4568643.222 4624187.951 3955693.693 0 37488367.88 0 C04524 2-Protocatechoylphloroglucinolcarboxylate;2-(34-Dihydroxybenzoyloxy)-46-dihydroxybenzoate M+H Unique InChIKey=GRXIELRCPYIEQI-UHFFFAOYSA-N 307.0428 47.4 3 307.0961_18.1 1031432.625 0 0 0 0 2286377.883 723997.0434 0 664815.7159 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3230470.287 2177299.521 0 0 0 1805351.851 0 0 0 0 0 0 0 0 0 0 0 122671.1894 0 0 0 3452099.802 334307.7118 0 0 0 5295619.491 0 0 1142291.442 1201403.527 0 684773.0162 1182078.144 1735370.758 0 850184.2606 0 833843.0352 0 927237.4355 700620.109 1640163.506 0 0 0 1373791.231 0 1988282.956 2234929.946 1468309.434 0 0 1054645.914 0 0 0 0 0 0 0 0 230635.8098 505275.1227 0 0 1493379.818 1572735.33 0 3315517.194 2458881.952 0 0 1772866.741 0 0 0 2228980.522 2838367.217 1288231.846 0 0 1212051.583 0 0 0 0 0 2351852.44 2435614.098 0 0 0 0 0 0 0 2413616.386 1727100.098 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1956966.993 3871280.837 0 9324124.184 3068677.07 2191307.221 888932.8148 0 1286344.212 1326554.263 541163.3115 953266.0281 609351.6061 1190873.583 973304.1986 0 0 0 0 681479.4884 578333.007 573364.4489 890017.4977 0 0 691076.8138 847115.7076 1360778.7 1341765.859 1168193.208 561682.8156 0 0 1106983.202 0 0 0 551213.3972 997199.7673 758117.5422 0 0 0 845192.2489 1162785.238 1107197.667 1266759.022 527225.048 609108.2364 11827113.65 1286372.454 C08564;C10246;C10265;C10484;C14472;C15045;C15076;C18678 Portulacaxanthin I;Batatasin I;257-Trimethoxyphenanthren-3-ol;Isobatatasin I;Phenethyl caffeate;Caffeic acid phenethyl ester;4567-Tetramethoxyflavone;Tetra-O-methylscutellarein;4-Chloro-2-(4-Pyridinyl)-1-butenylphenol;4-1-(4-Chlorophenyl)methylenepropylpyridine;3-(4-Methoxyphenyl)-567-trimethoxy-4H-1-benzopyran-4-one;5674-Tetramethoxyisoflavone;UWM6 M+H-H2O;M+Na;M+Na;M+Na;M+H-2H2O;M+ACN+Na;M+H-2H2O;M+H-2H2O Multiple NA;InChIKey=KGYHMWVRKYFQQR-UHFFFAOYSA-N;NA;NA;InChIKey=URSUMOWUGDXZHU-UHFFFAOYSA-N;NA;NA;NA 307.0961 18.1 4;4;4;4;4;4;4;4 307.1101_66.2 0 3025679.351 0 0 14645211.45 6855687.554 27461405.79 17783065.39 17839299.44 6064753.562 12441016.55 12322436.54 14321565.91 19666634.82 21463201.29 4523007.702 12142974.21 35427504.05 23462806.96 18959402.13 17230310.76 5737857.114 11044067.33 9154686.306 7148612.186 4923971.12 16409455.79 17223229.79 11504580.16 20031326.28 9811674.346 15476474.17 8632225.194 20163774.77 16688168.21 12435950.49 16365368.77 9299892.049 22164176.71 19048308 8447563.326 10806735.89 35626074.38 7044453.74 5080494.25 8597631.719 0 0 0 5656041.917 0 0 19575573.26 13899070.91 20924171.43 17005998.94 17362276.23 17995946.12 13767291.93 6723606.844 27831131.97 26241117.01 8265501.413 23626959.67 12925738.84 19307029.24 21332074 10583148.86 11065786.82 6870659.344 37054839.04 9689553.521 12568813.04 20663458.13 25601947.31 7290345.833 20849888.93 18555904.57 12447068.59 17378568.36 10252333.46 12828251.99 6572232.582 8486270.181 18071141.77 13403881.07 13243177.59 20954788.01 18818225.37 13206680.64 23246958.27 14320793.09 3249466.576 6709618.364 0 0 0 0 0 0 12380999.01 16755933.28 21152247.16 23075788.13 13560489.93 27557307.25 11348454.13 13552925.57 22110985.78 5545399.418 7514763.262 10506647.62 10598932.27 4740669.225 28822617.61 16864656.87 13853884.1 10387157.86 17249369.43 24999124.91 14082035.86 17127106.1 28775223.21 17347052.16 0 12152046.69 15551107.38 18734753.08 6612025.015 4548783.105 11421350.04 18294519 15958557.58 11235811.64 3203182.646 14742173.46 22031994.97 19021724.58 15127886.32 10805528.6 2890908.981 6706432.597 0 0 0 0 0 0 26020867.15 29605303.47 13006914.71 24543527.65 20404487.75 15945866.24 9858288.274 10229258.31 19423178.47 17465274.08 23523721.29 16214672.37 15730045.49 11341572.27 11689616.61 0 0 7172732.634 40534540.55 17905022.47 19740568.57 12046065.43 14482394.5 16154743.95 7375024.408 8037235.218 5504532.869 12439233.62 20952057.73 10760186.8 19398285.73 8720110.564 9623097.877 7268011.117 12873174.93 8106778.803 6218136.54 5487444.973 6376661.733 0 0 0 0 C19689 Glutathione amide;L-gamma-Glutamyl-L-cysteinylglycinamide M+H Unique NA 307.1101 66.2 3 307.1509_21.2 0 0 0 0 0 2507194.426 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3038778.441 0 0 3869033.084 0 0 0 0 2114132.996 0 0 5228857.467 2233698.87 0 8846768.326 0 15163216.04 0 0 1655556.619 4606859.985 0 0 0 0 293470.299 305864.2746 0 372567.2962 0 0 5073963.623 0 0 0 2237190.111 0 0 0 394377.0937 0 0 3096686.911 6222386.864 0 562068.4309 1956386.454 451398.2042 0 0 10500275.54 312361.9363 383436.3753 366209.0315 338361.7586 0 292880.597 0 0 0 302090.3231 1122387.999 425885.3889 1400731.565 0 480836.7195 380398.2279 8317302.591 3691117.086 1318999.789 303976.946 356053.8765 149202.2174 2963426.665 152665.0685 174072.3669 1559823.153 0 0 6600851.253 167550.0812 167763.4488 6081597.712 772008.2187 0 0 162249.7038 0 0 197774.2415 188126.6452 135996.1628 4253177.387 181601.4446 0 199319.1161 196953.4175 0 0 4855507.484 0 155803.7873 0 119583.1817 4214761.505 0 0 0 0 0 200968.3426 1056122.904 0 232045.9732 556643.369 8570043.275 7837677.486 164603.16 211927.6249 179980.0064 0 0 0 0 0 14058234.91 0 41827.8955 0 0 0 0 0 0 0 0 0 0 0 0 908131.9593 0 0 0 959309.8287 0 0 3517515.313 12136993.29 7709689.166 0 0 0 2546657.963 0 0 7182042.824 4764991.819 0 0 6524288.59 0 0 0 0 0 C01513 Lupinate;Lupinic acid;3-N6-(4-Hydroxyisopentenyl)adeninyl-L-alanine;(S)-2-Amino-3-(E)-4-hydroxy-3-methylbut-2-enylaminopurin-9-ylpropanoic acid M+H Unique NA 307.1509 21.2 3 307.1653_44.7 0 0 0 0 0 0 0 0 1541786.858 902357.6566 3288508.721 1834951.223 884087.475 0 0 0 3698026.468 0 438461.079 0 140672.9541 0 5024984.175 1724962.796 0 0 4820523.077 3073122.676 0 0 2055593.802 4336793.606 0 0 0 0 9700301.153 960125.5159 441218.8596 2313148.658 1923519.027 0 0 4618944.545 0 0 0 0 0 0 0 0 5307686.37 5391676.181 0 0 0 256842.6254 0 3758455.728 108367.012 0 0 0 0 3163391.271 0 8846544.116 7036737.706 1952907.312 0 1268147.485 236362.1456 0 1057061.974 0 7743743.002 0 0 276397.4542 10707881.25 0 1306821.542 2937786.15 0 3374042.391 2117406.971 405353.3287 849421.3373 2383204.701 0 3848331.389 4472106.351 2542059.301 0 0 0 0 567677.8739 0 1381734.216 0 0 8943438.672 6126928.047 894403.1836 2873968.547 0 2564107.078 2764969.739 0 1041049.942 9575229.012 1932733.716 1332122.614 1027547.792 2332127.012 0 0 0 1393540.212 1827569.167 1814213.176 2542953.949 1047348.416 0 1276096.106 781585.3771 1033286.991 1890721.763 1103051.488 2357613.623 2900856.217 1191912.859 5435865.349 1392512.828 819461.8332 1493172.665 0 1519143.339 1585178.516 1337545.711 0 0 0 0 0 0 0 3546143.587 0 912210.1527 0 1578802.645 7768011.027 0 0 0 0 289398.1285 1015531.398 0 0 0 0 8655524.28 799635.2036 0 0 10796933.28 3523324.216 572988.5091 0 0 0 1235728.981 0 3046091.336 0 1597029.859 363340.5313 8084157.335 0 1961556.503 3961660.215 174216.8373 1223224.619 0 0 0 0 C10647;C10673;C10847;C12170;C12187;C16038;C19994;C20417 Balfourodine;()-Balfourodine;Aspidinol;Benzoylecgonine;Zephyranthine;Pseudolycorine;312-Didehydro-9-methoxygalanthan-1alpha2beta10-triol;2-Amino-1-methyl-6-phenylimidazo45-bpyridine;PhIP;Virol B;(8S9Z)-9-Heptadecene-46-diyne-18-diol;24-Dihydroxy-6-pentylbenzoate;Olivetolic acid M+NH4;M+2ACN+H;M+NH4;M+NH4;M+NH4;M+2ACN+H;M+2Na-H;M+2ACN+H Multiple NA;NA;NA;NA;NA;InChIKey=UQVKZNNCIHJZLS-UHFFFAOYSA-N;NA;NA 307.1653 44.7 4;4;4;4;4;4;4;4 307.1882_18.6 581669.3096 897405.3062 111190.2985 0 84547.17059 0 176385.3707 1637368.109 80534.49002 0 1835195.561 2066473.173 62974.39214 0 0 0 2077600.525 98217.9923 0 0 0 77525.63445 0 67903.29222 65796.39481 0 0 4017.936641 1554817.837 0 0 1939903.036 39993.2318 0 3745610.165 0 4240415.852 1707388.177 0 0 2878145.579 15953.82045 0 0 299115.4193 0 124866.3591 0 0 249082.3611 245957.9509 238597.1797 0 264878.0709 0 0 0 0 7708032.859 0 0 0 0 0 0 795567.1281 0 1462968.385 1575944.513 1020242.736 0 0 0 672173.6354 3145588.955 0 0 868281.9616 822307.3561 248322.8145 1287466.633 292574.877 0 0 0 2698662.791 748611.8453 0 0 0 0 254803.3014 998749.458 0 247194.3938 238971.2612 942533.9322 0 45523.70841 99809.00959 0 0 0 0 2977315.396 0 963405.1152 0 0 117420.2042 0 94853.75774 0 66009.99767 0 0 0 0 0 0 70795.91792 0 0 0 212045.3931 0 1137827.996 0 65576.39543 2347958.736 0 0 0 1394137.229 0 0 0 0 0 1790230.758 1492785.283 0 69565.72505 120803.2936 72423.34336 0 0 0 0 0 0 0 0 31322.05896 3594680.924 0 0 0 0 802457.5118 639530.241 0 4235034.562 2046758.433 0 0 0 0 0 0 0 0 0 0 0 0 813776.7978 0 0 651725.4605 0 2083567.815 0 0 1313579.689 0 52844.99417 14150.75768 24167.92565 0 0 C14183;C14300;C20203 Compactin diol lactone;ML-236A;Di-n-pentyl phthalate;Diamyl phthalate;Capsiate M+H;M+H;M+H Multiple NA;NA;InChIKey=ZICNYIDDNJYKCP-SOFGYWHQSA-N 307.1882 18.6 3;3;3 307.2471_22.7 1005526.357 3042611.464 3030250.669 5205088.021 7314949.04 7190854.366 1702620.503 1927446.657 1117416.477 1050465.094 568933.8898 617048.9077 962067.177 417350.755 879778.5763 588937.6764 1433754.979 1298055.096 1072524.359 623433.7799 1593690.42 377457.6505 1691978.127 377505.4228 7147382.262 6859749.838 905951.3367 318617.058 464793.4989 23831093.32 847959.9143 787884.5116 1169664.838 1884588.208 487821.3647 60892987.69 996251.3758 614414.2767 991387.3707 715122.216 1279281.735 1198198.058 725190.1713 2091183.804 6229121.966 6492802.465 3725806.409 3431087.529 3374069.784 3653695.235 0 0 3518904.464 2729652.742 0 2590030.499 0 8273503.811 0 2004728.529 4608654.895 4210688.608 8071561.353 4803706.964 2735981.333 3015382.212 6314988.116 8875181.464 5859732.752 7993855.437 11599368.51 8316989.334 1670306.267 2182806.675 930445.0317 6389210.119 0 9202738.39 0 0 7750591.142 0 11823225.68 0 0 0 8030126.397 10068529.16 5880478.32 6825316.487 9811817.366 0 3243138.576 1556581.441 0 6225664.347 1593187.962 0 0 0 3602004.41 4046276.323 7561089.574 5472648.907 0 10725396.48 11159395.37 0 0 3610571.915 2331415.147 0 837129.3986 331676.0314 3562444.839 1560884.638 0 0 0 0 4635772.766 5227273.803 0 0 5625094.039 1002046.162 7197103.698 99438.65612 0 2085878.248 1815340.652 257797.4119 1183718.309 0 6264044.148 7759044.323 8850976.735 0 8982868.121 1194539.756 3751477.671 2622096.746 463372.701 0 167900.248 1092429.275 1098004.725 0 2104779.926 1801928.923 1098387.059 1471939.165 1599652.297 1315007.692 1127452.359 1192288.273 40089880.75 40099361.23 1176843.496 1095398.004 1345095.647 1202247.271 0 0 0 0 1103933.15 1877251.237 1770460.688 1251681.716 1209444.914 2488973.332 1417878.195 0 1124743.744 1357713.044 0 0 1427442.638 1720199.139 1163904.742 1121961.134 2486273.219 1126207.318 1117087.381 1166265.431 1377114.399 1077738.67 1108775.684 0 0 - - - - - 307.2471 22.7 4 307.2631_16.3 933199.5633 1420313.543 1547822.07 3188623.928 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2721975.569 1823029.53 2711337.286 849748.8393 759065.2448 880684.6458 742301.1682 824195.4059 652956.3079 623095.4284 841954.9155 571136.9915 839098.0579 750879.4791 781452.2867 1072063.851 1688922.425 745564.6408 759122.2272 1537199.441 629687.7978 909301.7617 643185.9396 735195.6056 797521.6707 642689.6301 530711.5077 561008.9004 743402.8276 0 729881.119 678390.1487 730108.345 885200.3238 670774.9104 710193.3537 955114.8947 1032823.038 688110.2178 997690.5841 716540.2063 810708.8716 643146.8961 783785.047 637780.7032 0 0 3317472.268 698420.5118 2557883.727 1720269.695 855034.1551 795655.8706 733642.715 729843.9366 699610.8733 623344.7481 779558.6031 680757.3661 755848.6777 634340.9028 766387.0438 730387.0187 833553.607 756808.4397 769109.7253 708337.6606 730017.3202 711786.316 1227269.134 747968.6734 864702.2475 815798.0094 650514.7946 790202.118 703272.6227 0 1001249.091 804256.815 792010.9003 806221.3629 701460.4846 603527.8434 782016.7349 897531.0309 758660.2882 731621.9573 737632.2153 710693.9994 717095.2095 806021.9718 917316.8943 0 960020.7117 0 2207690.66 773446.5521 1341932.732 1383252.565 638545.4469 634332.5637 783032.3722 858675.5446 647791.7818 691041.7222 578859.8785 775944.8366 643421.5293 723886.9473 0 0 728530.5255 760455.1993 674499.0119 643545.7683 0 0 0 1080203.33 717099.3601 701823.2954 623507.8026 687842.2737 606640.2963 0 671175.3246 0 740791.4295 578340.4414 1355329.568 0 925425.5756 646293.2236 765973.7745 706649.6823 0 696312.1153 603243.8405 649262.83 709569.2973 1790698.299 649294.4814 4666130.395 3715189.6 C03242;C09072;C13273;C14882;C15058;C15376;C15399;C16522 (8Z11Z14Z)-Icosatrienoic acid;Dihomo-gamma-linolenic acid;(ZZZ)-81114-Eicosatrienoic acid;(ZZZ)-81114-Icosatrienoic acid;(ZZZ)-81114-Eicosatrienoate;(ZZZ)-81114-Icosatrienoate;81114-Eicosatrienoate;81114-Icosatrienoate;2711-Cembratrien-46-diol;Plaunotol;18-Hydroxygeranylgeraniol;2alpha-Methyl-5alpha-androstane-3alpha17beta-diol;2alpha-Methyl-5alpha-androstane-3beta17beta-diol;17alpha-Methyl-5alpha-androstane-3alpha17beta-diol;17-Methyl-5alpha-androstane-11beta17beta-diol;Icosatrienoic acid;Eicosatrienoic acid;ETA;111417-Icosatrienoic acid;(11Z14Z17Z)-Icosa-111417-trienoic acid;111417-Eicosatrienoic acid;(11Z14Z17Z)-Eicosa-111417-trienoic acid M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=HOBAELRKJCKHQD-QNEBEIHSSA-N;NA;NA;NA;NA;NA;NA;InChIKey=AHANXAKGNAKFSK-PDBXOOCHSA-N 307.2631 16.3 3;3;3;3;3;3;3;3 307.9111_169.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 443500.6642 0 0 0 0 0 0 289548.6278 0 0 0 0 672384.2505 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 509428.9361 491887.9252 0 0 0 0 149048.1717 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343338.5555 0 0 0 0 0 0 0 0 0 0 0 0 382115.1514 0 368376.5398 442458.8196 197773.7091 0 0 0 0 0 0 0 0 0 0 0 0 630757.6494 0 0 0 308738.0155 0 0 0 0 0 0 0 0 0 0 0 0 0 350861.9371 609163.0094 0 0 0 0 0 - - - - - 307.9111 169.6 4 307.9133_51.4 3942129.307 6847780.425 2773074.19 1776848.751 6546241.32 6628021.463 1525419.72 2412307.998 0 3373718.184 3890220.945 2146883.951 2363604.164 5750941.642 2088112.083 3644293.594 2949908.186 2484769.361 2457015.936 2092227.431 3274359.851 4886967.455 3094407.854 2798235.662 8495936.074 5627897.374 2546105.617 2483806.854 3848242.407 2910501.692 2805237.19 2968858.542 2942731.883 3037252.031 3126082.134 1746421.058 1448573.477 2856966.947 2028396.468 2946916.337 2486363.201 6233207.65 4226519.789 3561777.979 4952521.282 4939774.003 8249087.182 10047945 2269353.548 5148469.652 11763857.49 8732700.846 3101987.008 3059555.98 2592281.18 2328361.245 2734120.185 2442370.454 2561339.148 2146839.825 2234073.126 2629172.433 3614471.234 2299987.323 2369896.47 1832757.199 2118556.073 2708841.645 2027926.772 2214841.667 2426972.916 2456501.039 2463667.792 2498963.16 2341654.284 2721252.628 2618011.386 1824645.876 2027092.827 2057537.046 2073917.775 3050849.964 2233577.93 4083178.926 2617060.597 4971457.687 2134797.376 2356253.553 2821524.988 4381032.36 2921176.144 2886173.049 3906739.398 4020791.483 11876118.29 8335511.113 7600790.441 5878065.463 13641776.29 12931479.08 2488778.734 2463001.686 2188756.006 2114647.85 2434617.895 2393615.332 2319025.804 4035318.04 2175380.955 1961466.902 2504137.693 2181566.919 2735115.41 2639253.86 2472375.132 2681041.624 2534306.37 2930249.066 4700489.948 2557505.026 2164303.662 2081790.245 2980135.685 2370834.476 2706321.264 3189089.11 2497119.85 3277265.597 2746453.291 2856668.386 2932874.135 2640990.351 3525410.354 2862778.466 4448318.1 2290971.614 2555645.113 3255180.884 2982334.363 3803027.645 3366201.226 3303487.364 7783817.117 6116897.482 2651983.168 966958.78 7292770.18 1200441.051 1731018.136 1731034.427 2990072.114 1708065.575 2196444.036 2141178.539 3242550.283 3108427.014 2654837.436 2417162.455 2369612.253 2486328.59 3745367.363 3922761.235 3146947.739 2753400.69 4013274.674 3515435.916 3044258.028 1566091.972 1624893.089 3657309.959 3573157.448 6247503.127 2718701.229 2925509.235 8152673.556 5253489.155 4143129.568 2306695.179 6310068.125 5710805.867 3144856.995 2537384.724 2771894.446 2875145.671 3246276.693 2874736.936 2757441.708 7091689.181 7224390.02 3660942.965 4988788.374 - - - - - 307.9133 51.4 4 307.9605_79.4 0 0 0 0 1142590.806 1145008.311 695991.8299 973149.1734 972243.45 1460565.295 1452124.333 1403454.261 1209759.958 1144598.825 1032120.196 1639554.39 1197042.344 673169.4767 1174938.994 1025606.15 1244499.698 1930300.948 849475.7661 864574.1186 2735320.042 1226916.074 958828.7 1205200.823 1836721.874 1319218.628 2302345.125 1198087.206 1353064.901 1618826.327 1453887.839 619916.9586 1271108.595 1590189.466 1045005.306 2255898.508 1526515.843 2977056.13 1880484.483 1866283.684 1147376.793 1274921.813 0 0 0 0 0 0 395464.178 450041.4518 1470833.098 895547.788 1088533.996 1081863.71 1063159.472 1944205.19 1123680.57 1515216.114 2423706.899 1643553.808 1290454.924 930002.3245 875956.1018 1636987.809 1363274.741 1966759.423 1234115.411 1365909.747 434170.1611 392376.589 1112140.712 2017206.749 1618357.988 1119689.84 1317679.774 1567575.021 1597343.753 1527426.746 1473374.955 2560700.878 1416439.591 3465484.43 1138731.743 1559045.804 1263063.52 1833630.119 1097037.395 1249958.859 1099589.377 1020768.024 0 0 0 0 0 0 377796.4513 363862.3755 1549346.155 948141.0846 2080536.249 1233460.942 1482000.202 1560112.426 1494366.277 230988.4648 1613389.443 924931.0438 1688721.937 1228495.27 536279.7062 1339598.722 1158218.624 1367619.446 1493001.572 935479.1227 387125.1526 387655.3343 1565187.597 1498773.588 2037105.233 1700036.505 1498023.202 1154942.528 1930968.258 2363586.43 1694409.413 1272700.826 1729857.915 1832046.102 3808287.98 1113579.904 1305875.625 1448200.215 1820294.346 1113379.023 904005.9773 896044.3959 0 0 0 0 0 0 634103.7078 631593.0189 1031669.168 870470.9571 894424.3781 952130.9623 1362143.253 1486093.373 1412351.954 1215394.195 1023595.228 1585353.246 1812249.059 2337923.454 976240.413 1560390.541 0 1240173.456 980134.0454 609003.9261 615456.6471 1617096.64 1276714.506 943941.6081 653329.1949 1097602.675 3394862.403 2446568.627 1392398.103 798533.1869 2876311.893 1620797.012 1819008.762 1505661.042 1709402.535 1449944.258 1964318.015 1055297.33 983256.3298 0 0 0 646165.71 - - - - - 307.9605 79.4 4 307.9908_96.9 0 0 0 0 2856731.775 2993438.02 7687965.681 7945643.578 5980226.431 6082771.701 6583226.692 4064654.898 2169883.795 7022060.476 8889452.096 5440938.987 6265551.976 8543460.07 7878446.87 8827356.154 6669227.617 5323498.173 5874163.093 8643525.754 3722323.285 2437189.712 6823843.069 7377710.944 7618885.058 7194852.548 7492195.56 9094005.931 4765808.009 7841203.877 7218421.386 4081479.426 5056770.65 6319006.173 8329246.666 7795177.171 7544171.846 5153681.829 7563777.929 8396019.719 3119404.524 2681577.298 0 0 0 412404.7035 1006270.979 599548.016 8664704.714 9135556.586 7933112.106 8146324.106 7470319.297 6931026.841 7599368.78 6365610.57 7243043.159 7456712.805 8273895.094 5891033.179 7147612.991 5712126.603 5902198.528 6881290.484 5183730.546 5434331.481 6821612.062 7052621.672 8513345.862 8280101.519 6547779.235 7719507.528 7145957.004 6222186.428 6578070.309 6069985.665 5537588.997 6757858.56 6397693.913 5348169.922 7546576.746 2587717.362 6064067.347 7205165.489 7912266.772 7963776.961 7579100.384 7418722.712 6088752.792 5727228.941 1741932.159 1581066.837 344117.2105 385093.9491 3351327.889 1218286.743 6806104.658 6950560.056 6650625.375 5817410.15 3806082.117 7442515.115 5805375.62 8224317.537 8897067.03 3232959.015 5051469.213 6785350.971 8365259.328 7584541.627 6505176.026 7307323.843 6832335.162 7606349.778 7981861.613 7239228.102 6747032.379 6934072.917 6535667.165 6225953.646 5346067.579 7133073.211 7098735.293 8915828.293 5122891.804 4607767.04 8540573.815 6112053.031 7285886.771 6792537.816 6603753.169 7884834.867 8313006.292 7603748.047 9356224.135 8484725.443 5203822.314 5527450.106 3246787.734 1403648.205 671184.9557 686628.7923 2588592.107 1487966.573 6319556.887 6275776.456 6300191.247 5594157.125 6281454.295 6155996.439 7442814.638 7556135.937 6878237.819 5477138.686 5763936.383 5786974.258 8644803.116 10176009.13 6581060.958 6253192.111 5463738.941 6057469.786 8112175.106 6031399.708 6040488.567 8322096.318 8104462.885 6409018.202 6360817.308 6883801.376 7064123.888 9497667.168 7616211.342 6432302.627 12146689.27 6863872.075 5413633.721 7022189.951 7818425.315 7725376.715 9238745.367 5971954.927 6313103.426 1492212.985 1583808.574 957908.6581 2777984.938 - - - - - 307.9908 96.9 4 308.0308_193.8 0 0 0 0 1295239.421 842072.4995 0 0 0 1020175.282 864029.8926 444668.062 0 0 849196.2858 0 0 0 682474.1982 623274.3409 314290.0714 1037014.463 801958.4536 2413335.306 1331561.137 1394855.963 0 405420.7365 473434.9126 848995.7142 761861.6566 509548.5019 654157.6715 315186.8705 691567.9203 439062.7471 440229.541 599542.3093 666247.5664 496225.6688 445322.3789 999178.9796 1356773.009 790822.2364 1589882.888 1515116.276 0 0 0 0 0 0 0 0 1327322.199 0 0 0 615702.8753 682431.9181 0 0 1037570.965 1467784.674 851222.356 0 0 0 0 1398208.897 0 586609.9022 379226.1184 0 607118.6617 599867.5695 0 0 0 0 0 0 623037.1669 690058.8555 429908.4786 0 488408.1119 555826.687 587099.64 1134558.932 328314.6219 783217.9102 1386516.576 1387745.457 0 0 0 0 0 0 212802.8719 157691.413 872175.6263 0 471961.1517 350738.6899 588967.1218 0 1003516.037 523081.1967 721333.3407 459657.9314 1805026.704 781601.1959 175916.0066 391828.6096 431814.7357 1002498.627 1092190.023 915666.5373 106353.7287 544782.7404 1058431.693 419375.4607 553781.0585 1341021.593 752391.9355 938222.3213 1610287.263 805318.3628 1927888.059 609779.8716 837249.6744 334606.5052 1180199.333 662854.5912 675523.2633 932152.4158 1360684.957 1387760.057 1797692.715 1512475.786 0 0 0 0 0 0 178420.5965 88224.19838 786773.6288 0 131458.3301 264901.1476 902344.6757 1355022.377 669358.2878 0 402219.8356 710992.6096 1657554.381 1146886.078 996677.6707 855656.271 484537.9432 1166436.328 616551.9908 163630.7939 123389.2262 1350126.764 1265201.956 1000253.268 232175.0284 1282629.108 1809748.321 1238754.459 1475147.24 795362.3495 1129140.716 1405534.959 1625976.815 1010182.908 654225.1342 211398.5442 1044067.184 1043792.051 1121430.641 0 0 0 0 C15297 24-Dinitro-1-(3-nitrophenoxy)benzene;24-Dinitro-3-nitrodiphenyl ether M_[+3] Unique NA 308.0308 193.8 2 308.0466_45.5 0 7171514.056 0 0 730154.6272 755755.8876 1730056.58 2132684.339 0 666855.1939 1261530.05 667671.0123 0 1335990.877 2823584.085 0 2137484.605 832860.1084 839835.5339 1074392.945 1215074.951 1244537.277 598540.6742 770520.182 1850562.815 2322481.582 1148193.517 1088421.696 887563.642 0 0 2001335.794 1196784.469 0 0 0 1447696.485 0 809064.2174 2196747.815 0 3303799.5 776379.8245 958492.1056 670754.4971 557234.8502 0 0 4843413.661 4425446.594 0 0 0 0 0 901146.9398 1114584.819 0 0 3177454.412 0 693288.7043 1325160.584 281547.1231 0 0 0 1136313.409 0 0 0 2265888.563 0 0 3248965.313 0 0 2327728.486 2757361.559 0 4601209.262 0 689907.1974 1253132.232 0 0 0 0 310784.2151 3788672.148 331257.3845 3887569.882 0 2444358.329 0 0 4769053.687 2731327.493 0 0 971967.9365 201329.8389 414814.6084 0 327654.4769 701154.2783 1422875.683 0 3427574.64 0 2445685.466 940366.9086 416296.302 1587240.765 0 0 882465.2109 2229094.669 0 1962365.837 0 0 1274210.367 767713.7148 9236577.382 1087146.603 0 566833.5559 0 2465808.382 454452.0198 1942505.707 0 1313782.551 1044748.612 0 0 4095910.466 627237.9193 224591.5843 916234.8908 0 0 0 2960842.856 3521773.418 0 0 338170.0136 447719.8923 0 0 2639845.683 0 0 0 0 0 3307947.986 0 2348026.035 0 0 0 0 0 792070.0677 0 137176.7801 0 244832.2288 0 0 0 0 0 0 0 0 2779218.927 0 0 0 0 0 1714676.193 702496.823 0 0 3957946.281 0 - - - - - 308.0466 45.5 4 308.0844_48.3 0 0 0 0 0 0 1498292.068 1324310.558 4916231.113 4120579.66 2765715.873 5417421.534 616815.2511 0 0 0 337331.2386 2731125.411 0 210017.9098 2972012.797 0 964825.6246 3148120.172 0 0 3896982.477 0 1801583.424 0 1601650.686 969058.9166 3767075.198 2497765.926 4555036.855 3115388.218 895670.9608 1080404.301 1420633.245 2801456.92 1658617.279 0 0 2432893.304 0 0 0 0 0 0 0 0 0 0 2806010.061 2270138.658 1516293.446 1792759.961 5289632.882 2602841.191 1131509.104 0 0 3400300.432 1788844.802 2060703.789 1541166.563 4500134.387 5623211.925 3340106.638 0 4875089.403 1222039.834 0 2959707.623 2420352.578 2179930.228 2510895.597 4072322.933 6271606.106 2577730.81 4208890.88 2770598.006 827328.247 912290.3005 0 2537605.976 1172623.829 0 535735.6822 2894475.778 2760321.703 0 0 0 0 0 0 0 0 0 0 769643.2898 4565322.408 4606806.931 640235.0168 1142883.228 1136930.591 2559201.193 6123006.359 2002327.337 2693085.464 1532764.647 423969.6534 1846168.35 1731722.711 4704553.485 2838234.218 699351.8028 2785042.26 716737.1649 0 1529921.413 2473589.929 5517117.402 3205213.638 870318.0931 7265971.013 1064309.535 1489678.347 3184908.171 3500696.663 3004525.679 660028.0107 3747296.479 4073674.498 1097708.896 1934844.919 2282286.788 3723674.236 0 0 0 0 0 0 0 0 0 1399633.662 1617962.17 2571997.896 1995396.165 3838310.211 2021169.632 1482625.461 0 1755335.098 2363187.79 1892632.498 0 1290115.133 0 0 0 2588774.339 1585639.643 0 1953303.144 0 0 0 2773547.095 990468.3131 1641196.526 854605.2083 1554118.962 1826151.293 1230308.533 906139.529 4610181.225 0 1246559.44 9797748.325 3252297.134 0 0 0 0 0 0 - - - - - 308.0844 48.3 4 308.0908_22.9 0 0 1335772.574 856358.4476 0 0 0 0 5688837.506 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1894236.698 0 0 0 0 0 0 0 0 0 0 0 0 490267.4627 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228164.0927 0 280302.7208 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 117547.199 661813.3687 0 0 0 0 0 0 0 0 168317.9929 0 0 0 0 0 163020.9068 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127593.9954 0 0 0 0 0 0 0 0 0 0 0 0 108002.5758 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 562165.9779 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C00051;C12392 Glutathione;5-L-Glutamyl-L-cysteinylglycine;N-(N-gamma-L-Glutamyl-L-cysteinyl)glycine;gamma-L-Glutamyl-L-cysteinyl-glycine;GSH;Reduced glutathione;Stealthin C M+H;M+H Multiple InChIKey=RWSXRVCMGQZWBV-WDSKDSINSA-N;NA 308.0908 22.9 3;3 308.1267_112.5 0 895760.5017 0 0 2802906.205 3368579.402 0 77085.4899 0 919725.1279 1429402.235 1366860.336 1862522.42 0 1282926.252 0 0 0 0 0 326129.7576 0 943607.7697 2339246.099 2112183.728 2637620.546 243280.8884 710857.5492 0 0 3617344.635 418037.188 0 0 0 1009475.792 0 0 0 309604.8595 111749.8043 0 0 827540.8203 1253082.478 2322782.329 0 0 0 1455901.927 0 0 0 0 780467.4519 0 0 60002.91416 0 477444.2865 0 0 654568.267 0 0 0 0 289031.4551 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 620228.2582 2007089.512 0 0 1793914.217 2315247.05 0 1481676.261 2429417.321 479188.5225 3309174.812 0 1369592.475 0 0 0 1107299.916 0 0 0 0 1127723.15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1382152.776 0 0 0 0 0 1078437.32 913731.3474 0 4649384.03 559310.8088 565357.6717 3799270.622 354350.3816 0 0 0 0 0 0 0 0 0 0 0 0 1136225.962 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 965655.5447 906236.6031 3766121.916 379853.3518 879650.9597 250687.6822 C10655;C10738;C15195 Cusparine;Rutacridone;LY 294002;2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one M+H;M+H;M+H Multiple NA;InChIKey=FHAGACMCMQYSNX-UHFFFAOYNA-N;NA 308.1267 112.5 3;3;3 308.2064_11.2 0 0 0 0 5447925.019 4226253.009 3724243.017 0 0 0 0 0 0 0 2365542.665 0 4088997.177 0 0 0 0 0 0 0 2692189.385 2598099.614 0 0 0 0 1694512.292 0 0 0 0 215520.4846 0 0 0 0 0 0 0 0 0 0 0 0 0 735783.588 251546.5285 253649.5221 2004115.636 2716838.329 0 317014.0159 1239078.961 290144.6428 299454.2185 3270255.224 245344.1955 293084.8948 276199.1364 340258.2027 347888.233 333987.9839 6600745.867 315984.8334 269280.65 0 339094.0867 303996.7014 5703051.091 5441716.686 312559.1141 301601.0026 1405420.16 411328.1555 322843.815 310969.245 338453.781 246588.3498 308391.2603 269804.8794 316800.7203 0 319098.7809 301155.5543 342134.2816 1681224.301 1210759.681 324569.8747 335261.4715 331071.4081 341675.4238 270283.4324 293699.01 356391.0645 373759.9634 360734.4415 1060472.335 3249027.763 394156.5724 384969.5297 415363.7411 5752417.267 405380.8038 454018.5812 383532.7711 449751.8816 1798821.283 429853.0473 2073120.246 460437.2762 430860.7476 438710.7542 432725.3075 425283.8281 412662.6433 405850.5053 6277975.939 7082448.464 421095.4819 362465.3396 379994.2974 423327.9258 420329.1269 450486.3925 428165.7254 406238.9203 427258.1666 419178.9658 412021.3604 427377.1632 465405.3855 425733.4175 420684.8598 421164.6173 490569.4016 408966.6247 412921.5867 440960.7961 440707.2997 460373.1688 442827.032 354488.1604 0 12594.57856 284953.43 1663838.305 15313.62201 2965258.021 1547976.552 7589.486724 255769.2878 313199.0486 21656.72371 54339.16259 1959555.585 1593302.584 0 14045.66357 4025941.591 2795706.399 3432414.865 2297687.626 42275.83773 5511131.991 5023133.882 17904.55959 29173.32475 33003.81409 27976.65881 3626304.258 2119095.921 12587.40795 2240105.765 16358.1881 4958.145462 864038.2534 0 1384772.443 35559.86385 37097.96156 28467.57039 19505.12442 14393.85227 0 0 0 2407204.209 C11321 3-((3-Cholamidopropyl)dimethylammonium)-1-propanesulfonate;CHAPS M+2H Unique NA 308.2064 11.2 4 308.2219_25.7 0 1415820.125 0 0 1223557.743 1183213.685 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1145196.787 1044668.371 0 0 0 9617357.673 0 0 0 0 0 9855696.782 0 0 0 0 0 0 0 0 956014.4693 1354625.393 0 0 2577146.428 6447776.399 0 0 2245299.325 2539080 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2049816.237 949417.6435 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2417908.686 2572477.899 4342474.766 0 6120978.552 5436318.143 0 0 1798335.351 2192806.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2568657.969 1974324.474 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2586681.781 2396583.132 0 0 4585389.05 3013443.32 0 0 993714.4806 1103437.522 0 0 0 0 0 0 4357469.611 0 0 0 0 0 0 0 0 0 0 414949.4122 746047.6123 0 0 0 0 0 0 0 0 0 0 0 0 10060092.14 0 0 0 1456626.544 1311284.522 0 0 3860331.526 0 C06849;C11760;C16952 Betaxolol;Amprotropine;Dihydrocapsaicin M+H;M+H;M+H Multiple InChIKey=NWIUTZDMDHAVTP-UHFFFAOYSA-N;NA;InChIKey=XJQPQKLURWNAAH-UHFFFAOYSA-N 308.2219 25.7 3;3;3 308.2793_12.3 221521.3838 1091168.672 77467.17113 87370.78769 0 432108.3154 0 106882.8012 98351.11077 146127.7515 105709.195 0 81035.94811 76349.38544 82771.29712 99309.88668 92023.83841 127395.4559 121324.7809 0 109543.5124 89423.37006 83106.61317 115410.6588 468016.4189 883406.67 107068.935 118831.7277 120628.4006 112545.0431 110293.3546 116738.4593 121126.4609 108989.042 5581723.78 0 100335.2934 191365.9357 125680.9413 84492.29791 119257.0641 148652.646 128223.1323 166623.3063 443246.5672 652991.5725 89682.42431 94834.41981 108126.7726 91394.38712 80342.4268 158223.5086 1598220.165 148366.2063 0 178448.1473 217928.9398 1754491.142 60847.28035 89056.6544 130708.5257 97860.6187 208903.9913 246214.9258 262059.8639 112548.1365 75492.37158 61104.58661 108750.5035 83659.6326 75177.98788 107851.9156 194760.3878 130728.6707 89786.45188 151549.1123 203846.9922 258108.7019 194110.865 190069.0506 133365.831 168051.8144 147409.32 134087.0821 208503.5336 143970.6339 156528.889 183544.8259 91773.47891 162728.047 120714.787 164250.5187 1435830 2650573.182 212437.9081 162098.6692 1543956.624 171813.1147 89073.64421 174836.9029 1559957.59 2459977.587 112630.0678 190424.7378 65552.22936 142517.1173 111745.1656 98214.28143 188875.4141 255773.4225 247144.8815 268824.9847 236184.1613 216023.5871 244949.0131 187336.5186 228899.3606 65964.51333 165454.5563 130330.3459 1357904.182 2713143.779 157432.3371 138339.9023 91368.57989 152274.877 86459.16051 179495.3021 173461.1333 192154.3193 215394.9192 163666.1303 127165.4054 126346.7964 0 175161.665 78025.77465 142899.979 0 125992.9845 205067.3362 256918.2833 217873.0922 228855.4135 143249.3217 88729.13492 85627.48171 74293.34031 1078650.55 647974.8356 62340.43664 63842.34481 72161.8406 89616.01506 71792.15162 60843.7564 2791928.58 2870911.324 174791.2363 141036.5784 112505.3644 84807.44433 0 49271.37099 0 116211.9632 48795.62982 641847.7075 1069171.202 82278.2489 89530.12772 108579.1927 89722.8141 51175.26925 0 62262.76461 50888.48022 55645.14512 38651.96162 73286.03119 33249.8347 0 50689.63236 110241.2994 108393.228 723601.9986 697347.7327 64722.1299 44635.32179 35524.91563 48596.96867 - - - - - 308.2793 12.3 4 308.5729_261.3 0 0 0 0 837350.8952 724571.6028 0 0 0 0 72781.02318 97128.50113 62793.54009 733508.3671 0 0 0 0 669453.46 0 0 49131.75403 0 0 436693.4163 467155.7794 0 36998.49652 0 0 0 0 132290.3121 0 0 0 0 0 0 0 0 0 0 0 520499.2921 369514.7541 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 67255.75978 0 0 0 0 0 0 0 0 0 206173.0922 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221759.0974 217421.0118 0 208463.8087 0 0 0 0 0 0 0 0 0 0 0 177844.8013 0 0 0 104246.434 0 138161.7497 0 230652.4713 0 0 0 0 0 0 0 185895.5387 153795.1442 0 0 0 0 0 0 0 0 0 0 0 0 102564.1773 0 255090.6161 0 0 0 162537.962 128946.8583 0 0 0 234773.7754 0 0 0 0 0 0 0 0 0 419452.5429 125696.0125 1283807.436 173782.2283 149438.8543 0 372777.4613 0 0 230968.9503 231387.6352 309341.5971 0 0 0 0 - - - - - 308.5729 261.3 4 308.706_51.9 0 0 0 0 0 0 4901861.23 0 0 2420219.383 0 2128669.41 0 0 2176535.014 0 1611506.798 0 4023143.476 0 0 1731291.713 0 0 0 0 0 0 1758442.247 0 0 0 0 0 1698422.105 0 0 0 1562644.951 0 1495351.672 0 1944950.192 0 0 0 0 0 0 0 0 0 0 0 303044.3264 2975528.829 0 0 195202.4188 0 0 11792306.71 0 0 0 13085067.97 0 1565819.537 0 2488602.976 1147450.935 0 0 0 5123393.41 1121784.252 307625.9131 0 2230925.893 0 999656.4382 0 0 0 0 0 2578210.744 0 440644.0721 0 0 0 0 0 0 0 0 0 0 0 0 0 4780324.69 0 0 4254038.7 0 0 0 0 0 0 0 0 0 112944.8121 0 471896.9426 25124481.68 635073.9667 0 0 0 523449.6024 0 0 405919.7671 9058489.489 7313958.913 0 1080561.342 0 138842.5888 0 781251.4094 0 0 9955588.414 449193.3139 0 0 0 0 0 0 0 0 0 0 0 1937040.336 0 0 0 347245.8096 0 0 0 186074.4607 80175.64498 911693.8102 0 18836025.55 22697048.24 39560831.8 0 213445.0111 0 0 0 0 56678.23114 2337175.573 0 0 2215623.98 0 2380457.584 0 814948.2726 465224.8766 0 0 0 0 0 0 0 0 0 0 - - - - - 308.706 51.9 4 308.7361_58.3 0 6604787.501 2857878.561 3050244.65 7952672.119 2124334.316 0 1605962.645 7889379.565 12387810.1 485908.6701 3049041.415 1451536.042 3371709.915 0 0 883114.2656 0 5043269.593 0 607881.6866 1622751.61 3004434.512 4838338.436 3818374.367 9347703.353 0 5358161.791 1197997.752 0 0 0 867708.155 3400900.033 4947862.204 8399549.441 8289886.54 2015027.098 0 0 2346501.403 8450233.615 6689515.71 0 1177673.435 4123386.473 4183935.526 4408736.306 7734756.656 11334876.72 8868337.093 8746682.427 0 0 0 0 0 0 0 0 0 0 1400852.605 0 0 0 0 4246021.261 0 4616472.971 0 431647.7679 0 0 0 302882.5635 0 0 0 0 1347994.901 1135273.295 4878978.537 180173.7965 0 222185.6312 0 1220107.132 0 3132728.705 0 0 1471355.969 482490.586 8666084.246 8727979.949 12872246.05 10751114.37 8359029.937 8145620.814 702425.1215 0 1037389.954 1318652.916 303117.9892 0 0 976454.469 432409.8619 2938210.855 1270343.069 0 944460.3953 0 0 1030489.416 0 0 11380739.55 0 0 0 1512552.811 588667.2804 632489.6058 2288504.372 0 494839.3047 3982673.723 600294.7734 675893.4665 302189.8061 1655424.795 0 1456561.118 1804796.667 8126534.83 11604144.24 901904.3273 2766762.911 3482654.59 1033648.542 7636233.375 6905267.845 12006341.73 10023607.53 8086009.133 8822560.566 0 0 7046572.725 0 0 0 357771.2574 326762.16 624880.7294 0 0 0 626678.0268 3469555.285 0 0 0 1109493.093 0 0 0 645066.9496 2266936.783 0 0 262506.6768 4041622.048 1483332.319 1934137.509 0 939706.4438 1243181.722 1755521.526 364715.5298 2676363.476 1312415.689 562395.1786 349254.2765 2251825.803 7892906.484 7833960.602 10928335.57 6566905.617 - - - - - 308.7361 58.3 4 308.7622_237.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 512104.626 0 0 238314.6751 0 584893.1353 0 0 0 464750.3736 702795.8001 370046.5468 0 208210.6764 0 408809.1119 286766.7119 456177.745 490318.9081 0 395851.9297 472365.5596 1022509.384 1111685.305 573210.2909 916075.7588 0 0 430421.7416 574050.9553 0 0 783061.4061 490761.7643 67257.65856 665428.6826 647242.1242 204995.1177 237860.7302 0 0 0 0 0 0 226519.7933 482425.5863 0 531050.4949 535613.2391 515021.3051 0 688549.1933 692456.6763 358477.5789 525628.4007 0 0 476733.7521 1216118.98 1102728.652 979879.9418 0 829120.6391 528991.0518 702618.3085 754341.6587 568567.5407 500601.9918 0 410080.1526 339296.4277 0 0 533815.3295 124225.9102 0 0 682003.1826 0 685039.3627 735916.2075 632841.47 0 263949.0666 231412.2196 260289.3805 0 0 0 0 0 0 563357.5588 824866.1196 0 1228950.249 1233344.085 698406.6266 893491.8344 356890.6579 427657.3396 0 462254.5654 357765.7656 531453.2513 0 0 0 0 0 593871.2511 737784.8107 1006285.16 557025.8437 505638.8588 347066.0728 685790.0743 319870.2894 163183.3629 0 0 293309.9307 0 253313.5609 0 616821.2423 0 241371.7505 294206.9653 196780.12 362364.3531 0 0 0 418911.7063 - - - - - 308.7622 237.2 4 308.7936_48.5 0 0 0 0 0 0 669317.529 0 0 0 0 0 0 0 0 0 0 495876.7851 570066.4785 0 0 0 0 1697341.544 0 0 0 0 784865.7398 0 3292281.568 0 0 0 0 0 0 0 624783.2177 0 728046.8585 0 1212240.861 3664133.261 0 0 0 0 0 0 0 0 0 0 741512.8066 469583.785 1405260.263 0 2349374.223 0 427471.1753 526323.1316 907619.8928 1337233.832 0 2155700.276 897350.3131 1492657.269 0 0 1524212.57 0 0 0 1500346.716 2733944.963 668803.7939 2626038.248 0 1027196.25 1975747.767 0 0 0 1587095.818 0 777129.8799 303438.119 447166.2918 1408697.69 1706521.096 0 0 0 0 0 0 0 0 0 0 0 455682.1703 1893711.64 0 974875.7075 2176315.746 1512771.496 1488826.153 0 0 3116024.804 1477280.668 3001418.311 1565813.477 2997618.745 538792.3062 1996197.1 3502843.02 1259884.114 0 0 3692255.366 704258.7368 630539.3946 0 775207.4547 789713.7428 0 0 630172.9281 1219158.071 0 443186.5073 0 772543.2331 402123.7847 611677.7544 951392.3504 1999103.914 0 0 0 0 0 0 0 246398.8843 0 0 817357.2364 0 0 0 552053.4837 491666.3451 0 0 635705.7542 0 0 1509470.663 3610545.673 3163619.926 4795912.139 0 2812592.123 0 0 0 0 878913.7087 546146.043 0 0 0 0 647631.1027 0 0 0 0 1746883.14 0 942114.6129 0 0 0 0 0 0 - - - - - 308.7936 48.5 4 308.8265_59.2 500395.2289 2791440.149 2539849.929 2387108.169 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 556703.5749 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1594006.241 2114076.397 2555137.05 1920349.77 3254628.07 2698809.187 1190575.385 0 0 0 0 0 0 0 0 0 361186.8176 0 0 0 0 0 0 0 0 0 831516.0762 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1782635.231 3285509.28 3188712.338 3232319.605 1674582.129 1627223.442 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1867733.216 1981650.807 2315314.94 3026007.693 2361092.17 1431823.882 0 0 0 0 0 205399.2258 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2368224.545 1811149.507 2951659.482 0 - - - - - 308.8265 59.2 4 308.8653_134.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1543366.434 0 0 0 0 156091.3521 0 0 0 0 0 108377.1141 129138.2435 0 0 0 347031.8676 188237.7199 0 0 0 0 0 0 0 0 298191.1193 71938.61033 0 301699.2909 0 0 0 0 0 0 0 0 0 162937.194 72761.35341 0 323157.0703 0 916375.9361 0 0 471162.6943 0 0 0 0 0 162389.243 681345.6519 0 0 0 0 268931.4975 391326.7316 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275173.9387 253965.7912 0 362199.15 237687.556 0 1250401 166540.1035 190027.9669 0 0 198175.8993 66982.11141 201216.1784 0 0 0 5928.664629 200944.7649 247732.6204 213377.1634 0 140597.809 0 399688.0323 0 0 0 0 0 0 102876.5872 113635.3784 57877.06148 0 0 342037.5827 300401.5854 73166.99881 0 0 0 0 - - - - - 308.8653 134.3 4 308.8785_71.1 0 3574510.947 0 0 0 734107.5606 0 820757.2009 915773.1966 0 2763580.758 1677094.009 1380760.396 0 1771599.156 4652714.725 5927817.029 1486447.521 1626928.19 896139.7003 1404439.603 2201967.384 502953.1745 1199295.759 655088.7417 645122.0662 0 945429.2318 1037981.353 1449129.994 136980.1693 282388.4496 1621225.201 1060684.595 308937.2239 138171.7834 2424826.613 845579.5518 0 600335.4204 0 373447.1855 1789456.801 712962.1944 187362.4587 830420.3249 0 2253828.409 3593774.211 3075252.665 0 0 474722.307 1111392.78 1456052.97 3347980.784 2523575.375 2602626.449 1182195.157 3681477.126 1769245.006 508266.4651 933634.7408 3990417.723 581609.8786 467777.4004 699694.9563 1146710.403 439848.8247 919990.9841 1421480.868 589805.5725 226825.3919 319695.8663 3250150.878 1020023.792 1112676.453 725661.27 671203.4682 612398.6679 1040993.534 1199629.577 797522.1542 212906.5626 1084890.636 0 1413294.846 753440.8964 494724.8451 1326634.204 1385986.441 2586039.686 344811.8148 316732.3554 0 0 504710.252 1537037.564 943652.3755 0 353158.1646 596054.0421 1030362.146 817119.9174 1180489.324 524311.7478 669221.3694 681447.6279 772091.6186 430036.1922 3386444.751 1905197.495 528184.6008 2118543.346 491445.5033 921090.5956 1052536.76 696744.9343 817025.2536 999661.2232 461799.0215 601438.5291 697906.5811 816275.1105 8412121.725 3078385.861 498799.4148 1156613.151 1220322.762 4274023.276 1528710.437 1581652.269 1126274.907 696641.6104 464758.384 703845.6126 1011780.276 889277.2989 552067.642 736726.7883 415298.507 862403.241 0 0 392135.7466 1310500.871 0 1027030.195 551307.3825 524968.7867 1451270.954 856432.3844 884700.5192 467294.2441 455069.8453 611587.3843 4779833.408 1061184.523 2974108.924 742144.9981 770966.5991 771473.5393 1418063.626 1477470.941 0 741409.9509 1122927.187 483100.8264 632261.7555 654616.8806 4071057.69 603734.4964 860295.9859 1776730.429 831764.5265 1620809.328 1027481.562 1203617.267 1796510.789 1357146.476 713429.0499 1148023.15 1758154.738 931794.5837 1232858.895 555249.8198 546425.7004 594448.0243 1684077.66 1887756.791 419644.7748 - - - - - 308.8785 71.1 4 308.8896_31.4 381884.9205 1478779.776 284010.2501 0 336160.4395 374344.2567 443924.3961 719203.9036 427699.1833 1013869.161 0 961567.451 0 0 0 1126731.387 1361566.131 375712.2636 765839.17 630651.8971 388765.4119 0 532494.3589 743304.8543 459909.8585 419577.8204 534892.3057 0 764158.7007 398617.6769 346543.8574 548933.7176 693812.5352 727797.6733 425203.4742 413292.8809 0 870467.6398 577509.343 576110.9656 449361.6191 0 758057.6474 397929.129 446462.0033 443959.8654 403695.9949 398821.4037 2045970.349 2368927.849 373242.5176 420924.6193 680547.9759 809968.4616 834305.891 447321.9578 1261791.175 1358649.474 1162028.586 1251068.819 517893.6836 723067.4923 495354.1283 732277.7742 445864.2332 466999.7935 349500.2465 604502.4467 909032.1526 764254.9287 552939.83 523220.764 576858.5821 515378.3131 429524.2439 396117.4694 639521.3149 410862.3105 562120.9739 389309.7261 386044.208 942775.1502 725894.0811 518776.0885 681919.3199 394067.273 739693.695 711927.2856 677070.846 833605.34 597955.705 878594.3503 468136.5872 611184.3388 372129.0756 376610.9485 397974.6527 684718.8973 285484.8842 295052.4748 510485.4203 526194.3976 826201.8547 529251.7207 656667.1522 547866.8347 487541.784 327805.3941 358943.6025 327011.0661 2075290.44 1339030.951 293941.3754 0 487412.5386 639249.1869 0 899449.735 833183.8509 1171482.583 644459.8007 635851.7803 570283.5473 1352745.366 278570.0819 2229019.145 389117.0983 627972.2654 645465.6524 1753220.41 976232.8379 739336.5792 1163560.9 475211.7008 251860.1581 390740.3799 938473.6292 378682.1577 289921.7395 492793.1941 563568.2698 664470.5597 356049.8075 370650.428 467785.7448 303473.2781 210819.1165 240725.5779 685601.5558 860851.6848 672145.1343 287072.9802 719370.9073 748654.3807 841522.6755 417794.3226 479923.281 328116.7944 1992501.363 490144.0467 386476.2806 269500.1057 377244.2886 391357.6683 382619.4565 480998.1933 696148.6774 1002391.607 1219267.592 923368.2668 488551.0898 1039914.355 1220189.032 1281179.384 927449.5364 470525.6846 487877.7531 1277873.968 1114942.868 1378098.012 532612.1804 675579.1515 1394545.625 831944.9161 1174097.012 721148.2736 554332.4448 421248.9645 317973.6748 500978.0947 384728.6382 - - - - - 308.8896 31.4 4 308.9545_72.8 12244988.16 7298442.217 6883130.076 8022022.867 19927862.73 20300645.54 13784726.54 14203822.71 17522678.78 17751673.99 21188720.67 18688392.37 12775707.42 21264753.08 17818733.85 23740892.15 14880393.85 11170086.34 13468780.92 16293205.91 17838601.07 24144736.36 11409602.65 15093137.39 19700515.92 15758342.89 14809748.56 15693965.32 22972558.08 19264859.34 19297240.33 14013723.11 14487692.28 15947691 20700448.27 10663083.98 15134191.15 20437734.58 14854303.93 13442693.7 20268538.82 23719855.91 22196431.87 20934355.28 16086654.69 16127935.26 6255100.174 6971972.777 6705733.606 9136843.871 9274895.765 8093541.45 8190552.672 8695135.797 16460098.13 11624765.63 21560496.82 21819270.63 15529675.51 20127016.62 14497023.62 21162507.35 18769475.29 24397056.82 16324363.86 14787036.84 18598550.69 16784364.08 18371011.16 18611396.79 15485481.14 16627673.66 6265378.331 7568347.453 17702022.69 20761800.36 21270282 17350230.74 14498040.4 17231252.82 16743795.51 18343105.79 17219856.75 22109729.2 17718135.4 23206252.76 22025935.38 14558192.43 16675130.24 17154660.4 12899624.85 14836830.11 16631450.48 13178637.49 7600078.76 8794941.881 9050658.021 8367779.315 8639539.773 7679707.656 7068046.989 8459560.361 19109854.35 13798662.26 19809663.38 13512174.89 17511599.95 25704056.65 18811468.44 9350018.754 23563168.34 15633471.94 22512857.62 25208095.66 17494886.29 14460741.61 13270174.06 19041905 16354956.67 16175210.75 5759702.617 8914408.63 17482450.39 16174964.18 18611574.27 18890884.75 17384966.06 17398038.18 25489450.57 19217305.87 20509733.2 15047060.81 18930979.67 12912219.29 22712057.49 15126777.91 16969644.58 15556496.27 22831932.6 14696184.08 16716022.54 15906744.48 7260201.124 6096435.959 8490708.972 8653723.327 8909672.391 9563197.691 9790188.576 8983185.486 14394081.63 16149572.2 15085267.48 11599367.94 16680169.25 15884973.17 20496461.86 17262965.37 14255290.07 19085015.93 18271074.16 20919534.67 19003914.25 21493693.48 22537048.52 18291977.42 16718237.04 7406682.649 8932578.48 20594460.79 18713605.52 20177623.3 10527604.75 20601475.79 19902652.12 27572098.15 16108048.78 13642713.9 19221705.84 19007837.96 20495043.17 17619056.17 16497431.54 20997796.87 19610787.91 13682914.99 12839277.56 7782463.055 8142118.148 6794110.339 13695262.89 - - - - - 308.9545 72.8 4 308.9921_97.8 0 0 0 0 0 0 407385.4941 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343159.7188 392642.8188 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1162091.841 0 0 0 0 1033320.924 41482.39513 0 0 601641.6766 0 913928.8734 272253.0852 830904.7629 0 1006268.779 650320.8509 383651.4938 469822.1328 0 0 0 0 0 0 379843.1822 318575.5401 125954.3323 0 484010.4585 546903.3756 518560.6133 746580.6208 1072392.478 328777.6355 0 0 559256.0302 181938.0656 0 762377.7476 0 0 0 0 0 0 1204610.221 848055.8023 1059719.5 293976.5278 118700.6726 85807.79459 371410.0304 158336.7357 1519684.469 405785.931 515971.4373 0 721063.9872 0 2481839.57 262172.2243 0 0 0 420226.8317 0 0 516450.41 409820.0599 0 164840.8613 0 0 1505773.341 0 520131.9262 0 0 1296356.376 0 0 0 0 0 112343.3978 459327.1454 76930.14975 0 0 0 0 268537.1832 906964.3291 0 0 742634.1172 753301.7782 287515.1115 245418.8059 0 248840.0847 285289.7218 0 0 810994.3756 204619.4602 0 0 260528.9956 387893.2499 0 0 0 0 0 408003.3471 385547.0796 294144.5267 0 0 0 0 0 0 218730.8602 0 0 0 0 0 0 384851.502 0 286277.7398 269521.3118 182890.1686 782059.0384 758182.0509 0 1897155.286 - - - - - 308.9921 97.8 4 309.007_51.7 2339625.538 20706265.62 9835946.779 8464272.875 3067453.388 176117.8271 650875.2898 0 0 410347.0393 0 0 0 0 0 0 975125.8185 577306.5885 343061.6611 376108.1835 0 980162.1656 1466406.975 0 0 369721.7747 0 0 553566.1778 2173285.945 627235.5139 533246.4809 0 1335229.395 0 0 0 0 1141006.933 984205.7185 945801.9138 423657.9208 578471.8168 847357.7062 1819271.054 1816194.056 7232411.092 9720490.555 14707793.4 21540712.47 12897750.24 12176269.39 1671930.337 2519826.539 750071.1866 654088.6524 741755.9216 1249474.788 1757517.888 0 782019.6896 1291216.085 1037725.507 854906.8698 2772434.265 1133410.553 1335467.706 903726.5984 0 590800.5971 934566.5797 1816962.778 1343421.477 1381392.177 1058119.422 1324978.368 1100462.908 1517130.043 1897417.594 1083384.942 1013439.296 2869340.217 1226519.164 1316507.447 1835348.943 0 1449179.977 978485.5545 1309831.677 1533918.633 1939926.051 836324.0314 2300261.413 1357626.421 12719138.82 11574355.92 17364916.32 20420940.97 12667591.15 12445158.12 1713086.153 1384680.387 344526.2279 1075838.122 349182.2534 1706418.003 2097327.21 560751.8228 2056145.319 0 1521848.423 1617664.583 639234.0275 510562.6277 1099075.125 1293984.92 475822.1224 1243332.854 1354107.521 743293.1071 1504763.511 2445244.009 860814.6267 2173211.334 0 0 1224638.674 1027616.13 0 2288166.038 1080656.583 493281.14 191454.897 1153024.43 398161.0831 1846247.908 1771743.234 1268847.557 758092.7708 1631607.863 1610245.705 1936606.284 12509804.14 11041859.85 18009476.97 21568287.18 11205901.76 8617220.322 1317615.423 1277029.059 833812.652 858692.8131 1422745.485 1927632.141 928811.3521 1944052.488 910743.7434 621633.6041 500971.6555 733928.5562 1122605.44 918509.1724 5603074.789 0 0 1035720.391 878611.0191 1969284.987 3138092.77 467101.3207 804970.7474 1603012.843 1718755.85 888486.3595 1471592.034 0 1708451.2 1948245.968 0 944162.7482 1388269.467 650972.3217 1054636.739 1530746.525 1603489.076 1527130.122 1508031.431 8266529.252 8417566.146 21494638.67 2297503.4 C18716;C19092 Diclofop;Ethidimuron M+H-H2O;M+2Na-H Multiple NA;NA 309.007 51.7 4;4 309.0166_66.7 6939350.233 0 0 0 0 373331.1999 618555.6847 0 3004105.36 0 0 688515.5541 0 0 0 0 857379.9585 0 475717.2172 503528.302 942813.2618 0 717322.4246 807903.9402 533627.5409 1272399.504 2601764.052 1760804.421 0 1106373.492 567605.0961 890093.4041 960232.6495 488013.4218 1159707.373 1346388.268 1663794.705 666932.9746 0 2163348.117 0 1106446.427 363942.8243 885736.4378 873286.8284 688206.4568 0 96667.60615 703009.7539 3702380.407 0 0 0 0 2110319.026 1291209.172 0 762476.9932 621032.948 1750231.612 0 845772.6508 667659.4281 0 1960806.887 189278.0452 267280.4709 709611.2761 5640306.147 1398485.382 0 1832933.242 52096.95064 0 3422600.188 1481768.754 285481.5327 252212.9301 592974.8099 1667326.729 938317.3464 1873780.016 1450350.346 2121230.309 2786037 997233.4875 2890244.351 530142.3066 520615.8686 1682681.369 880441.8325 1295315.856 1865454.998 487280.8797 0 0 0 0 0 0 385161.2811 0 761263.9208 1496437.375 634282.8773 324295.1776 568714.4592 0 624300.1959 8824550.292 633748.411 0 3014160.133 0 1391685.989 778264.3711 0 1100194.411 2146814.605 520644.6363 392178.5862 852870.9583 368563.7671 679323.9546 996976.5632 1198220.454 726571.5216 1192694.492 1272774.8 894202.4558 1127706.29 849267.2517 2613652.258 1299008.164 2441025.192 437884.5779 1167887.093 1382151.221 408145.3433 1923953.884 821256.1455 1179615.677 0 0 0 0 0 1536924.051 160533.4179 979634.9135 401395.8119 688846.5295 617082.9534 2409751.186 1573910.776 694926.4929 4900313.376 645809.0663 0 817619.0825 736122.7691 547403.5455 824741.0363 0 0 1541794.166 159838.7577 1099636.912 162488.6955 2650780.313 362281.643 323017.6013 139070.8886 1461488.967 1233485.656 1083258.442 729705.592 284704.8771 0 1612757.796 1016328.263 1137468.545 1280624.762 2179119.481 1901059.791 733870.1815 699588.2852 0 1146441.802 0 7283832.691 C00102;C14799;C20669 26-Dichloroindophenol;26-Dichlorophenolindophenol;DCIP;(1R2R)-3-(12-Dihydro-2-hydroxy-1-naphthalenyl)thio-2-oxopropanoic acid;2-Amino-5-chlorophenol M+ACN+H;M+2Na-H;2M+Na Multiple NA;NA;NA 309.0166 66.7 4;4;4 309.0418_48.3 0 12389678.08 0 0 387154.9959 311237.9021 0 0 0 427107.35 310189.0224 768014.7634 163551.6357 914139.1416 0 341022.4743 520001.5871 181081.764 287348.7153 416749.3125 855103.9965 918145.073 0 606292.6288 0 236933.2351 0 892376.9945 717054.454 0 0 250303.8101 409264.6302 0 0 0 899354.15 0 0 0 0 0 242474.0472 28605.94814 87729.46923 206949.8503 0 0 2996865.979 5558851.332 0 0 0 0 0 0 0 0 0 0 0 0 638169.1372 0 0 0 0 595104.8132 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363220.073 0 0 0 0 3038510.258 4324093.273 0 0 0 0 1158541.728 0 1615809.052 0 0 0 0 0 3602560.638 0 0 4409314 0 0 0 0 0 726048.0753 0 0 0 1851872.839 2419218.034 1536084.311 0 0 934429.8431 3084769.376 0 0 0 0 0 0 0 0 376207.8303 0 0 0 0 0 4362461.93 1297619.043 0 0 292158.7903 1021779.094 399142.5375 0 1069520.871 0 0 2034531.58 0 0 383038.8718 326807.0329 452799.9323 309056.4619 0 0 0 296854.0138 627740.6207 0 0 311492.0417 580951.303 251924.1132 0 414581.0186 467446.3913 477803.3087 357909.5256 240621.0591 258740.6122 371863.6471 295858.5307 0 0 400019.862 1610594.517 310797.5965 308100.9023 0 0 1512966.997 0 C14250 pp-Methoxychlor olefin;11-Dichloro-22-bis(p-methoxyphenyl)ethylene;11-Bis(p-methoxyphenyl)-22-dichloroethylene M+H Unique NA 309.0418 48.3 3 309.0482_44.9 0 0 0 0 0 341907.3165 0 0 1149442.605 0 1200970.379 0 5541261.643 0 1127944.376 1284043.098 0 632407.2751 2076312.529 2922339.342 681079.4659 0 1187076.107 897510.0387 834973.3121 926585.1291 1938895.498 1688853.639 0 0 1230867.087 719238.4812 877610.7198 1130012.802 0 0 0 0 0 1113726.349 715901.4328 1054545.707 692796.6521 735185.3374 817533.4268 806154.0306 0 0 0 0 0 0 871099.7947 879395.0269 2055790.299 1129707.84 758150.4183 630447.043 0 1070632.182 1432369.281 501766.6436 997590.7632 563412.7872 0 371153.9708 577663.7941 1057486.886 6522872.572 1234058.447 1200936.091 767118.4841 844585.7973 860473.8148 721992.4731 1899903.689 892303.4151 638145.4348 0 593370.6473 1038939.761 638575.0466 0 1238979.059 1712295.481 2344504.706 1025209.601 996600.4567 489751.2297 685942.0942 1070444.92 3681380.146 1251290.389 1089304.728 0 0 0 0 0 0 621173.4754 566853.7254 531237.1903 2458099.798 1426483.715 658289.1465 767716.3588 1042806.916 6568863.144 5142723.117 2076437.98 419391.7846 792461.0991 593133.5867 651730.5165 356718.4715 515719.5493 957968.0889 324122.5192 787486.8895 624742.8297 566064.5738 845828.6855 797767.4504 2087266.233 2183954.747 307343.0634 2198936.391 1952487.572 0 1539849.128 2146872.182 2884969.239 523336.6788 2553661.261 562699.9743 451093.5091 720481.3398 926207.7087 885794.7301 909500.223 895135.0024 0 0 0 0 0 0 749435.3459 735722.8552 789361.4788 2129196.525 923305.6067 706350.9609 884077.8034 667343.3192 0 4977643.428 2107952.587 1933278.271 560232.4697 1162406.162 0 0 0 993001.006 598459.4841 778078.2742 777731.362 761526.2101 1032117.978 494730.6525 719783.519 1074419.933 675208.4631 3786938.701 839898.9181 925135.0801 1124178.547 1233000.529 823217.0999 613673.7589 746728.5302 4038123.362 654895.6311 988863.2903 941640.2886 0 3507184.098 0 0 C00365;C17177 dUMP;Deoxyuridylic acid;Deoxyuridine monophosphate;Deoxyuridine 5-phosphate;2-Deoxyuridine 5-phosphate;Aplysinal M+H;M+H Multiple InChIKey=JSRLJPSBLDHEIO-SHYZEUOFSA-N;NA 309.0482 44.9 3;3 309.091_73.4 1256013.908 0 2636929.407 2187042.664 0 844316.6814 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 693033.9075 0 2068397.002 5704439.604 752706.4405 0 0 255900.5684 0 342051.1822 0 0 213806.971 324166.7121 0 0 0 0 561350.0437 571159.4633 0 0 283344.1326 0 0 2388394.845 1088174.641 0 0 3301345.686 1857388.331 0 0 341088.4537 0 0 0 0 2205985.414 0 514118.9743 1020030.283 1073199.859 1028677.331 0 0 1333058.054 0 924768.5534 549788.0846 0 0 2029034.174 0 555980.374 2043483.953 269063.84 0 3630981.159 6751724.024 438031.8467 0 459673.0989 563514.7426 0 0 402659.4208 2686917.884 366407.1774 856804.1958 0 350284.9171 345134.5604 1934669.873 429521.1742 0 0 1499869.935 1099939.873 1261952.329 322001.6857 6209845.054 5073942.134 607915.8315 479255.1802 5013431.288 451073.4652 340992.7838 1544280.605 0 687752.8545 0 0 0 1905193.612 498384.7216 0 536743.803 1375511.739 247028.8745 429068.5473 904705.4425 3471706.379 0 603514.2177 955140.391 890371.6266 671991.7493 0 451938.3681 1075155.795 580516.4577 427545.8813 1280961.074 377561.9764 342945.9054 1084051.879 582939.32 1311135.826 468030.1405 529029.2143 3073521.249 1176897.108 0 0 3869306.035 3024657.469 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351785.7727 0 0 935273.6255 0 0 0 435319.2606 0 542970.5216 0 814541.911 34787.82765 1311727.45 3985613.08 0 3087682.017 2661536.537 0 962391.2176 C06817;C17934 Alprazolam;Clobenpropit M+H;M+H Multiple InChIKey=VREFGVBLTWBCJP-UHFFFAOYSA-N;NA 309.091 73.4 3;3 309.1293_105.2 294346.7399 539482.3184 270220.6151 294388.6675 7598135.458 7550388.128 1501324.493 2835694.947 7838228.772 8711589.481 8007511.914 5449873.899 21747715 9604853.596 4757489.984 5343715.998 3592510.901 1186416.757 11552005.3 4179935.932 5940749.707 2073275.682 6459415.774 3379617.505 7085823.15 7317660.871 5114798.671 6545505.243 4244073.248 4923185.693 4878381.118 3408825.474 2355484.392 3331696.651 3633397.764 3118407.459 10500735.11 2292027.755 2941395.111 3221734.187 994497.4279 3589014.702 15260771.55 4888060.906 6515093.339 6507292.576 0 0 0 1163282.387 974685.994 0 2693583.669 2970042.31 4616855.371 9077090.287 5148865.557 2854828.153 3564127.65 18492814.66 4131859.346 5984922.15 9087855.148 4142618.434 5157630.588 2573320.456 2688309.065 9461531.532 4482672.512 9416255.78 2793283.264 2553678.409 2955118.213 2916944.128 8005083.374 4952535.386 2558753.03 3470261.787 2574648.178 3710189.915 4191069.175 2379937.252 5123020.324 8294731.825 3024575.834 22189985.97 3706535.791 2128408.045 2679103.247 2972038.429 1650414.726 3370113.983 6851818.604 6445359.843 896861.6593 974918.1392 1024533.73 575845.6711 408179.8352 252607.7023 2113254.507 1957288.509 3270196.063 1485305.127 6167638.346 1437162.925 1405517.89 1207533.742 2310737.958 14822053.4 2449663.36 2946040.554 4973019.215 5503493.726 5465670.215 1937708.554 2150225.786 7917892.164 6761143.308 5258618.712 1922409.913 1922658.245 11382596 3873754.048 7125380.297 10939419.57 4981535.884 3612304.062 15146464.5 9169518.881 5831041.631 4425855.24 8295036.386 1251172.099 18922218.67 2901628.98 3461811.051 4787734.685 6747262.096 4219041.185 5416040.437 5677751.253 942616.7785 850525.8032 929403.1611 438138.6752 0 0 1980364.601 1895376.228 5209371.338 1554507.961 3118831.314 2472622.578 11256070.8 3983626.366 4066848.424 6361458.933 1283083.314 7376653.358 15417948.06 9932724.589 3553945.032 4629013.572 6842510.241 6833578.453 1990102.914 1203523.574 1650308.047 6071265.046 4498887.703 9699186.222 2102074.751 7466635.751 12141562.71 11554493.91 4688830.883 4573008.093 6372696.149 5415508.241 14098699.32 6196557.664 2936170.432 3386258.172 4113131.131 4289305.521 6109729.022 519212.8596 0 0 1467443.524 C15056 224-Trimethyl-3-(4-fluorophenyl)-2H-1-benzopyran-7-ol acetate M+H-H2O Unique NA 309.1293 105.2 4 309.1824_10.6 0 103560.2222 4636.086033 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3965242.807 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1565542.926 0 0 0 0 5354186.202 0 1902682.204 95038.31977 128707.3236 65581.78408 35608.89682 0 0 0 174130.4102 2274665.374 0 0 2465961.38 49469.69404 0 0 0 0 0 0 54144.23674 0 0 43277.79825 0 47011.38028 42521.28317 1659185.36 54711.98329 2277896.534 0 0 2269282.349 14523.02035 0 0 0 0 0 17214.77305 0 215966.4145 0 0 208908.4891 36696.83755 0 49842.90815 1186652.593 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1542505.244 7752408.014 0 160038.0669 0 0 0 0 0 1136232.987 0 0 0 0 0 0 0 0 0 0 0 0 0 112696.6091 111447.7203 106218.8326 112602.9178 107707.6822 103504.4723 101533.0141 109994.4305 109945.5247 385071.3451 106265.947 97934.94604 0 247267.3993 0 0 0 101880.4601 101380.9225 5988630.139 0 0 101759.8079 100137.1392 775379.9492 0 0 1373224.616 0 347010.1985 3793670.784 111674.7829 112342.8036 0 108044.738 0 108234.539 109478.5909 0 0 0 94047.74273 106058.6797 104210.8294 120781.648 101589.0855 C00732 Ubenimex M+H Unique NA 309.1824 10.6 3 309.2271_162.4 4158357.095 1703147.223 1694115.722 2530397.57 2185171.288 2166811.469 3043701.613 2247984.342 2456342.056 1934305.857 2141335.182 2360733.563 1934435.677 0 0 1757555.868 1634247.193 2891009.851 1120830.133 712323.4148 1294757.834 1768175.101 1026272.395 2276770.225 1235151.175 1849135.622 2318205.623 1781603.835 1536958.918 2143897.682 2440703.257 1401055.749 0 44164.2372 1599310.686 1950671.679 1520335.983 715079.8265 1944488.49 876971.1269 1334160.125 2732333.571 914061.7862 1689006.784 1406535.56 1913092.521 2659600.945 2439461.712 1701451.679 4246816.205 4031540.272 2709182.718 1274094.747 1027522.634 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1209569.267 367770.0593 0 0 0 0 0 0 1069511.784 941979.3276 1204910.379 951822.7723 1522550.378 1502425.545 1362866.666 2264435.164 2132253.904 1218337.924 1487504.344 1479571.145 1965972.18 3080473.4 1488275.71 1691457.333 1278384.997 1525204.643 0 0 1190868.438 609582.2159 2736261.532 2894985.813 1699282.076 2368295.4 1557398.608 2212042.563 1981928.863 2521242.488 1098823.708 1257245.287 1018266.305 2176639.504 1346250.257 889488.9481 1288538.637 865500.1643 0 0 242853.6792 1234221.928 - - - - - 309.2271 162.4 4 309.2271_21.8 3458017.564 5509656.956 5538351.166 6469187.409 7126218.367 7481585.86 6333190.936 2294116.473 3454561.225 1904362.671 2812806.063 2552889.458 2918474.878 1855827.711 3322680.545 1438509.161 2330531.593 2263854.966 2329413.198 4258813.781 2268216.575 3079267.269 1274843.952 3851019.728 6684318.827 7061534.259 2794606.225 1638145.736 4676867.974 3195317.973 2606417.939 2380407.339 1592814.609 3181363.142 8927862.044 3324965.21 3134910.789 1363458.607 1475137.921 3397889.4 3956784.81 3100804.271 2740817.258 2440645.927 6606830.971 6830531.682 5046840.227 5836873.09 4872339.078 3844737.575 2596911.954 2312290.612 2428647.763 710689.4018 5418622.284 1559391.174 2016177.49 2860667.491 6301407.063 5148427.847 4414662.565 2425237.789 4289884.206 2090772.673 5264495.806 5094874.397 4363940.316 3838457.088 2511763.405 1606701.503 4816304.68 5176797.074 996399.3973 811313.4189 4135618.775 5783508.606 3231805.497 1700697.847 2884538.868 4910518.6 4939716.869 4615187.424 5393921.475 4469222.542 5087038.579 4462636.127 5193309.041 4064645.693 4286654.831 5733109.022 4527574.711 4821095.225 3061440.674 1227415.133 3002229.882 4501756.056 3622142.269 2813675.939 4709557.666 3540604.35 908036.436 858786.9492 2778269.696 4156856.542 3118969.838 4225537.53 4777304.262 3613598.089 5399351.642 4874883.544 4708450.643 846712.6042 5085349.319 4631132.47 5286644.94 5569530.024 4894538.183 4689067.388 4937156.09 3910257.062 798712.2396 768349.9773 4372763.198 3561500.95 6177491.046 4213674.639 1910337.482 5360209.34 4539452.783 4688855.935 3477844.819 3017812.051 4185769.536 4292274.727 5336424.381 3248177.465 3143639.058 4459549.673 3866887.948 2592799.933 1411082.881 1137974.42 4579347.8 3552562.98 3773004.017 1229166.961 5366293.058 4942951.615 3345096.418 2638402.076 3961521.106 3078265.888 2598312.696 3806950.633 4109217.553 5443720.852 4603177.17 4552721.574 5116146.098 4825788.857 2269320.276 4619383.916 2267558.362 4210194.657 7853398.048 2214725.049 7190331.603 2675890.016 1199726.652 4858699.512 4829262.969 3580516.444 4430693.403 4014649.704 5408185.029 3468313.259 3486238.606 5621784.138 3253844.115 4997789.397 3849746.536 5088156.977 3166381.924 2419969.191 2406231.686 990084.8808 877425.9641 3564750.741 3379782.545 2183525.462 2156303.176 - - - - - 309.2271 21.8 4 309.2271_227.6 4008780.735 5373195.359 4361382.155 4819409.896 4335256.001 7112410.108 5132851.536 4531233.677 6714496.824 2139809.078 3756726.6 4322364.708 3162509.346 5977470.209 5545414.024 2132650.992 5135344.084 5028963.581 4226258.409 3316685.625 2661916.552 6415799.737 4599519.477 1808058.351 5069297.259 3446909.605 3873968.947 5469680.636 6121158.785 7228477.52 7748878.039 3424316.375 3928426.028 5875539.327 5698338.675 4826965.27 5014694.736 2720917.222 4485408.102 7643773.348 5625431.556 7096788.412 5432507.64 6479110.114 5457360.573 7570201.204 5377931.028 4453394.664 4817141.211 5637279.498 928579.3455 5327020.032 5014688.68 5178719.819 4168094.219 5573464.66 7291260.399 4171653.362 5887151.473 5495124.652 7063475.588 4146924.888 7025564.228 3764538.708 6244744.296 5072889.724 3099414.24 4563853.544 3927569.894 4333461.895 6538265.111 3640357.67 357509.9267 7868088.587 5024880.157 7627680.849 5331499.713 5357328.507 3249969.501 4987922.79 7635118.823 3896228.349 5757729.046 4565102.556 6601289.855 6575612.119 5587793.15 4541418.981 2597267.901 6816256.749 3567566.573 7029399.465 5303920.748 2393138.279 3278996.859 3624855.189 6348891.807 8033551.713 6919049.193 3151506.932 0 4125298.63 3353983.276 6073327.725 5007322.519 5145273.878 3508572.065 4370223.629 2900950.655 6894976.753 5234355.479 7268430.61 8081534.38 2788097.032 2808146.163 4132447.689 5586892.505 6311039.642 3929508.715 5411352.718 3749365.41 6005265.147 1902598.649 7030143.715 3830117.83 7870288.08 4691295.991 7204653.589 6842379.794 5915386.641 4391788.696 5069036.021 4394908.291 5982469.479 6443397.584 1606670.808 5565925.809 5304368.304 5411844.589 2117033.184 5855858.548 8425347.928 5167084.881 7451273.974 6192754.506 4134970.367 6200751.448 6682089.72 2593623.432 6660120.658 5278162.204 8130279.355 5123798.598 5413311.228 2811519.241 5639585.471 8433013.696 8317169.099 5841708.887 5838235.478 1839154.062 6392604.841 5990095.233 8510967.156 5482471.721 3651532.718 5637656.763 3796508.267 7456099.922 4625608.758 4345878.772 6205098.674 4592835.635 4593422.226 4319648.34 2172488.261 4255761.616 4582508.721 5559584.319 7356725.487 4326024.525 1842030.126 3413346.967 4633692.682 2332527.681 2218524.375 5336696.07 7000028.248 5136882.246 6047843.393 3581607.679 - - - - - 309.2271 227.6 4 309.8529_70.2 0 386932.8521 106415.0229 163870.7828 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1457536.06 95790.13135 613302.2667 551005.4667 1607920.544 207285.4549 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304143.5791 256730.8756 521559.128 665986.1706 553021.7687 584770.1455 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 560310.7424 514496.9923 671455.5407 500511.9052 415201.6959 558907.5527 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 438629.0998 392409.6947 595536.7225 0 - - - - - 309.8529 70.2 4 309.869_44.8 0 0 0 0 0 0 469051.0227 1106637.373 0 0 0 2326678.009 0 0 0 0 0 2126595.136 3610579.405 191639.5224 0 0 2871479.619 790761.964 0 0 0 0 0 0 1045328.599 0 0 1025692.006 0 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1287772.373 333248.4606 0 241983.6341 1892469.336 1294900.978 268633.8014 1197341.638 0 0 361880.9576 753858.9569 315672.1609 645898.8849 315256.3732 263913.713 673971.3516 1549434.538 0 255676.788 480958.6141 655635.7654 343818.4262 975043.286 319267.66 1267248.324 706531.2735 4348293.665 323620.7683 470814.3319 1740661.686 377609.4421 354433.3418 640481.5679 1806726.822 823763.9661 2290845.335 599306.6711 1941225.022 653219.1983 554221.122 903447.9545 774877.7914 626013.3614 2833275.942 127523.4681 1074125.958 508593.0654 37059.53094 2595286.434 0 0 0 1184238.293 260885.9592 1384921.882 0 2327222.507 0 0 307841.1084 1135666.47 131154.4412 2324908.162 54206.53689 297969.2353 0 0 0 1690607.3 2469475.588 2361765.644 0 2215424.929 1514474.063 0 1526997.248 103588.6238 0 1315494.99 551063.5631 0 917262.3596 0 602340.6617 1170005.519 331507.961 0 996277.9183 0 0 - - - - - 309.9117 51.5 4 309.958_80 0 0 0 0 111151.1144 884492.6797 233606.7513 355053.9661 418649.2822 1137151.664 1126666.976 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437918.2778 446700.0337 1012417.658 613586.3339 976890.5654 847320.647 695612.3933 897912.5303 890247.8766 0 963576.2985 450618.1259 812677.0507 453917.2385 699726.086 683557.115 686126.0193 452145.6852 764288.4609 529917.6857 453857.4435 453806.0097 1065844.989 467771.6873 860708.8976 749389.1199 732983.5027 933372.2269 1568415.302 752499.473 880851.9552 572083.5426 917181.2128 672042.5253 1415526.858 826772.1997 778854.1153 834316.2499 879028.2079 822923.7839 651198.3968 598828.626 1789288.372 761045.3427 3062363.766 0 1651646.459 0 366722.9519 359373.3165 777695.4721 1067327.027 291270.1175 319731.0058 580164.8706 1038574.748 1207021.441 1198242.777 702170.4838 669591.6213 1100894.884 1474453.885 617777.1598 2907917.94 592205.8956 296128.3629 672999.8512 386510.4586 371940.5791 919329.3678 964759.9457 709132.6391 811747.9388 306409.423 363489.9033 1622887.242 986544.866 786824.6719 1853786.93 748287.5642 1241015.629 975315.5721 951628.2872 726570.2883 1131735.462 630615.6932 525520.4509 0 0 1274796.305 691200.6664 C13127 Bropirimine M+2Na-H Unique NA 309.958 80 4 309.9618_279.8 0 0 0 0 0 0 0 165206.6866 299317.0342 379131.7522 427498.4042 490401.3801 810296.7418 773223.3472 505871.9765 327787.6916 621705.5582 426386.1884 903401.3422 609182.4804 434139.2949 633038.6224 355041.9372 339851.6645 437674.6969 997370.2389 232991.3723 635314.733 0 0 0 453831.5066 492718.9736 569600.0007 714349.5172 709409.5638 166151.0155 637748.3947 435116.1676 525750.6516 396439.048 516250.2364 603808.9821 639783.1505 823121.7926 997247.8854 302778.9683 0 0 0 276502.2734 318793.9321 0 531245.3359 407933.9035 373231.7243 0 0 493918.3448 486956.3342 0 0 816707.191 0 875447.4009 0 430629.7791 343319.4254 523998.0158 487724.869 507694.0615 359804.3465 145727.7732 432631.5359 530286.8302 598261.11 240864.1873 0 0 483114.3665 877691.9179 0 347820.8182 366594.7476 680832.7837 618723.2382 737117.8489 391361.5888 484227.356 747236.4488 441075.355 433033.3703 828324.7251 912877.3223 482514.4397 657178.0493 0 0 418129.9547 0 318744.2827 168077.5985 594288.1466 549201.8872 353798.0486 511256.2842 668726.7939 0 604380.1993 0 832081.3832 0 866119.4244 843555.9722 0 0 249765.5574 569464.4657 542119.985 961157.8837 296598.7504 170421.5319 295519.4425 614094.3734 719144.6013 883683.5318 417232.9459 514488.9766 795110.2561 0 603517.3968 573891.1576 615780.3394 271211.27 539477.2499 398466.5892 0 424965.9742 859583.4138 508458.615 1054087.829 521205.8779 515949.3825 448211.137 0 0 251190.6011 0 0 566144.4659 803862.3109 0 475843.2721 0 829997.7675 278751.5053 0 0 533212.8381 564648.158 754972.9217 727989.9418 618655.3158 705280.3381 863837.7268 408956.0013 374215.9502 346240.1007 418801.4766 287618.9424 933805.1178 532013.4847 131530.1322 741208.5368 683245.3914 882508.7822 555427.7373 608605.0044 327684.3995 726847.9358 462980.2974 440245.3158 540450.8156 421077.0841 0 519489.6511 540482.4556 359965.9244 250289.3558 0 0 - - - - - 309.9618 279.8 4 309.9742_115.9 0 0 0 0 2314882.386 1802280.075 0 1416383.343 1628659.397 1883201.706 2564998.458 2036931.925 1584976.833 2484754.999 881274.5191 3180963.77 2144253.949 523908.9001 1882757.356 928839.7479 1668116.544 3028482.906 700023.5428 1526094.931 2378620.207 1741068.574 1052570.775 678380.2765 2166689.279 2396671.577 1858740.057 1058408.145 2182115.32 1035590.373 948740.992 2106001.075 1467590.511 1930936.478 495858.8061 721309.1724 1060146.285 2267965.994 3046697.348 1882152.524 2586551.56 1363775.827 0 1290483.2 0 845518.4059 0 0 2580637.993 785478.4583 1645972.115 855936.4804 930050.9956 986069.8998 1357653.69 755301.3982 0 4258041.41 1801545.732 0 1415019.278 1797952.898 1032670.037 1434963.515 1661359.247 1366249.472 1162557.064 1826822.432 1106264.747 627946.5289 0 1763030.961 1340804.923 598383.8458 1126903.966 1360421.707 978755.5395 1175839.331 2099574.198 1450020.903 2710855.222 2269973.696 1684203.627 0 995109.0037 1973311.377 3724500.71 1592440.716 1533484.115 1599376.1 1256139.062 0 334722.248 1943317.378 0 0 1095585.095 600011.4881 1709957.568 1540491.752 2212002.965 1073002.333 668262.6871 2520921.422 0 0 1176892.248 931221.643 2140409.83 1340907.298 914804.4104 1030761.492 2890393.435 2263219.112 0 1050853.403 726995.1381 4184569.326 1165495.633 2047475.33 1327035.26 1658982.515 1646385.263 1062806.125 4313312.022 2332897.076 2017260.898 1263084.619 1146610.461 1308656.342 1839960.082 2290475.932 1987183.478 910014.5253 0 1011161.672 950561.9466 1042850.074 0 0 0 0 0 0 729805.1409 0 2659268.75 0 0 2165223.258 0 2111033.787 2920396.368 2030038.031 1040684.751 1267598.942 2286396.069 2898813.677 581587.4683 1146467.741 0 1462615.472 0 0 0 2134251.318 1798420.368 1648383.722 0 1721978.365 2308173.587 2074751.922 0 1701904.712 1228124.978 0 3048150.15 0 988364.6131 0 1319677.393 796754.4541 575829.5563 0 0 0 0 - - - - - 309.9742 115.9 4 309.9878_98.5 1273365.171 811795.7527 1119295.295 1461500.635 2093908.857 1970240.3 5154418.326 5057540.817 3683856.77 3948580.123 3801245.45 8206261.904 1788972.631 4066251.312 5557987.455 3351615.533 3991944.848 5312568.807 4989711.028 5490954.138 4424758.494 3535279.427 3859118.717 5385065.106 2247018.108 2268095.226 4327552.062 4348890.648 4468419.034 4111009.399 4680443.713 5300273.615 3227558.023 4863634.489 4269003.618 2594777.867 3278710.477 3711314.639 5277366.22 4459608.022 4843069.167 3499411.876 4666416.333 4916884.257 2702817.126 2269090.043 2818710.331 5549633.78 3484108.408 0 413930.2828 0 5570498.131 5842192.813 5134791.038 5386428.507 4946259.244 4611727.487 4929209.643 4223035.36 4752943.277 4845045.536 5415133.151 3799753.904 4394737.892 3662944.903 3715622.235 4490345.802 3274887.289 3425556.707 4468206.639 4567239.501 5176918.188 4550894.828 4143589.759 4962462.694 4681476.968 3998213.629 4203141.522 3800733.762 3525840.401 4406101.787 4038216.106 3380389.11 4856533.248 963338.8289 3898583.833 4777251.023 5245329.414 4818138.022 4978139.228 5045846.317 4097559.002 3137244.795 382927.7004 1552102.284 0 0 1942297.132 810951.0659 4345109.116 4564798.727 4228711.05 3758272.494 2375139.895 4872907.493 3637575.206 5282783.671 5774744.355 1965267.33 3113463.941 4316684.673 5110384.784 4904615.432 4165157.501 4719291.415 4427760.202 5047390.228 4801246.56 4507269.799 4395521.816 4439350.902 4170765.497 4001186.144 3476308.478 4669038.789 4266079.74 5203286.722 5582501.402 2839343.531 5626620.283 3867226.235 4747110.253 4457865.96 4265521.47 5066309.986 5278049.396 4972188.164 5936205.845 5449526.144 4334959.439 3791878.552 525760.2843 569526.1364 1168760.692 1127065.587 3670790.486 4655705.908 3873356.222 3856329.658 5123663.123 3364786.164 3782632.769 3654701.317 4611214.096 4498099.36 4316945.556 2702499.09 3519706.392 3339938.876 5346896.45 7994460.123 3423844.721 4173886.975 2779580.285 3636926.597 4778374.449 3616665.358 3641294.068 5460009.718 5074729.318 3847995.2 3704925.471 4080247.181 4136081.625 6456332.613 4876232.67 3938556.993 5459527.084 4258579.117 3310384.073 4641179.945 4661926.752 4835340.516 6046069.963 3905037.549 4776075.41 517434.1739 1348454.049 2868087.142 1234744.603 - - - - - 309.9878 98.5 4 310.0562_88.2 0 0 0 0 268610.4301 334758.2479 0 157937.1837 1048935.067 344405.1655 830048.1163 1780327.236 783641.2248 513974.6229 526956.1393 641661.1434 616058.2371 0 391965.6889 0 432707.2627 507863.6574 262868.9733 415788.5308 265122.1099 297692.2746 126175.68 691076.427 346787.8466 411452.578 318390.1704 528085.9552 1075873.473 338293.8392 133368.8294 1108214.86 1556546.1 480452.1796 141273.5715 315066.7579 130281.4116 486846.0501 217604.5274 180609.6413 322936.3173 435973.4808 0 0 0 1227793.521 0 0 74193.90356 47905.02715 384293.0926 184013.1878 251223.7627 269658.2641 386765.0636 655821.9457 0 379654.692 544306.3536 296350.4251 87101.27076 194205.1057 79665.00507 237758.3301 556619.4728 428516.6991 293837.7487 697086.1219 54031.18338 61202.86425 915529.6616 407496.1512 461498.5915 385473.0454 469046.6713 763854.4658 245788.3412 365781.2008 667144.0653 1053190.656 101988.1244 657153.1616 580458.2385 504387.4643 243948.5596 845882.7957 353712.8162 1028700.102 406359.4164 268873.304 0 0 0 0 0 0 105987.8981 101269.8889 396139.7234 250312.0319 513462.9458 230980.1532 411092.5506 174699.8537 188280.7447 1763804.427 711120.7985 703988.4334 928898.9629 323174.0436 577047.5884 374500.1187 327145.6425 508884.7034 449329.9731 258667.6806 101106.6117 95794.36217 0 436870.9189 1228596.769 605500.4085 239727.1489 423434.0525 751507.6679 650121.0089 711023.0543 388418.3013 689183.1481 315695.1308 694227.7118 334101.7718 313043.449 303437.489 264311.2978 351866.4111 254454.6831 238472.7649 0 0 0 0 0 0 267209.1979 0 400543.6656 333212.3364 300137.5222 329313.4689 381346.3836 447936.2969 395536.6916 0 355177.6723 668359.8336 487850.7228 440812.7881 600062.9286 0 0 474864.5899 345290.6511 0 215981.9777 450829.9967 509341.8878 357395.0498 271168.1519 590804.0208 392748.4925 1027092.207 462241.5377 315788.6537 298847.6424 539005.979 529381.1957 474361.0745 443899.3236 350585.7142 557527.0552 298932.1827 300425.8442 0 0 0 0 C04711 5-(3-Hydroxy-4-acetoxybut-1-ynyl)-22-bithiophene M+NH4 Unique NA 310.0562 88.2 4 310.0869_91.2 0 0 0 0 781988.031 731318.4729 209953.4794 229488.2896 672813.4163 0 382608.3819 604567.7593 887534.8457 0 0 0 1781269.41 0 381410.9922 0 380140.0527 0 0 450269.5636 829157.929 776820.5899 632525.4854 0 0 0 498097.1598 450157.768 626811.1611 0 0 0 492127.8631 474552.418 0 0 0 449888.7394 0 0 1015896.462 1269651.554 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 506184.5317 0 0 0 0 0 417915.9315 0 0 453917.6813 702184.8326 0 464550.3908 0 0 0 0 447033.303 0 0 0 475174.3054 0 0 451671.8643 385708.1689 0 0 0 0 0 389987.6893 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203181.8979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 993211.0185 86770.36919 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C01817;C08595;C08643;C11235;C19070;C20708;C20788 L-Homocystine;Homocystine;Capensinidin;Hirsutidin;Diclobutrazol;Clofop;Robenacoxib;Homocystine;44-Dithiobis(2-aminobutyric acid) M+ACN+H;M+H-2H2O;M+H-2H2O;M+H-H2O;M+NH4;M+H-H2O;M+ACN+H Multiple InChIKey=ZTVZLYBCZNMWCF-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA 310.0869 91.2 4;4;4;4;4;4;4 310.1132_97 0 0 0 0 9217586.577 9669810.438 11888946 4403008.012 8597355.319 9076016.274 9444389.921 14223503.23 24570570.75 4008955.763 9497445.367 11074826.05 12075750.35 6697116.998 13586291.82 5116079.317 6929201.199 4678044.613 18668105.08 23149042.75 15634885.3 17880061.65 23397334.97 11290735.37 6697608.8 17136650.03 25056073.72 23573353.79 8992051.393 9938817.435 11669300.09 31736059.43 21363052.14 13415578.54 13833570.55 29078477.27 12710198.7 12014787.1 7161745.043 10330854.4 19951173.72 12956777.08 0 0 312209.7783 0 0 0 7070268.905 7352224.643 9021282.49 4630377.493 5797537.434 8329663.674 12554485.94 18007925.19 10812065.01 14902416.26 21757499.17 8507468.163 6827032.321 8641222.836 6148857.424 16595822.93 12626064.54 21017194.44 7877969.128 27628272.49 9166471.781 10903092.65 38379370.75 7494698.347 13623659.57 7449649.41 8785293.728 19656289.96 12098496.04 13439296.12 18637379.33 31644370.43 5893496.688 20613231.58 8887640.058 12619028.81 13569280.13 14811738.08 8918589.717 16536538.01 22416669.64 19964734.83 0 0 0 0 0 0 8096023.308 9121890.436 13696317.7 12983646.89 22437370.81 5079542.663 15696420.19 6780100.636 7806523.778 29342341.25 21591265.1 7746085.711 19118401.56 10846149.31 3036784.431 9563362.377 14824132.09 18211930.29 13278450.72 13590408.67 11786189.79 9198305.051 10711334.82 17234448.13 28077116.89 14712002.73 14552513.99 8953662.52 13244428.4 18272839.2 14973366.86 11851645.29 24218828.88 6087806.995 20865848.39 6843868.774 7699995.728 12368527.47 5726698.131 15092094.93 8489865.778 16148404.16 0 0 2499347.129 0 0 0 5495850.482 5946586.262 11654002.27 4990402.142 8270259.872 1278102.848 13989747.09 11676976.66 12689772.36 8947195.776 8997357.09 10097805.43 12613895.2 15186729.85 17430681.63 12015190.39 9553636.175 28179622.22 9564293.505 6610151.061 7321242.069 18815956.89 13608066.34 11305860.37 7517917.006 26834664.61 18859327.39 17048854.47 13144583 10632278.16 11954671.13 18739570.55 24005069.18 20634728.85 12318878.97 4977451.706 29520799.28 21307583.34 20675809.16 0 0 0 0 C00270;C03525;C19909;C19910 N-Acetylneuraminate;N-Acetylneuraminic acid;5-Acetamido-35-dideoxy-D-glycero-D-galacto-2-nonulosonic acid;Neu5Ac;O-Acetylneuraminic acid;O-Acetylated sialic acid;N-Acetyl-alpha-neuraminate;alpha-Neu5Ac;N-Acetyl-beta-neuraminate;beta-Neu5Ac M+H;M+H;M+H;M+H Multiple NA;NA;InChIKey=SQVRNKJHWKZAKO-YRMXFSIDSA-N;InChIKey=SQVRNKJHWKZAKO-PFQGKNLYSA-N 310.1132 97 3;3;3;3 310.1251_89.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 620700.5552 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324348.7709 0 0 369675.0979 0 130508.707 0 0 0 636757.2974 0 0 778044.5244 1274110.991 0 0 0 0 0 0 259391.0827 1069662.989 0 0 0 0 290105.7792 0 0 0 0 0 0 0 215091.9898 1892787.232 733669.2951 0 0 797247.5469 0 0 0 0 210535.6803 0 0 0 440499.2529 0 0 0 400512.7065 248728.9892 245178.2024 0 655497.1661 0 0 0 372723.7805 0 0 0 0 0 547766.6045 0 0 176230.356 302932.1117 346438.9075 840213.1339 305119.0225 388852.6159 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 465151.2586 0 0 0 0 0 0 C14459;C14461;C14556;C14557;C14558;C14559;C14560;C14563;C14564;C14565;C14576;C14849;C14850;C14851;C18286 2-Hydroxybenzoapyrene;3-Hydroxybenzoapyrene;9-Hydroxybenzoapyrene;8-Hydroxybenzoapyrene;7-Hydroxybenzoapyrene;5-Hydroxybenzoapyrene;4-Hydroxybenzoapyrene;12-Hydroxybenzoapyrene;11-Hydroxybenzoapyrene;10-Hydroxybenzoapyrene;6-Hydroxybenzoapyrene;Benzoapyrene-910-oxide;Benzoapyrene-910-epoxide;Benzoapyrene-78-oxide;Benzoapyrene-78-epoxide;Benzoapyrene-45-oxide;Benzoapyrene-45-epoxide;Benzoapyrene-1112-epoxide M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 310.1251 89.8 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 310.1324_104.4 0 0 0 0 431827.5312 517598.493 206366.7601 246061.8869 687932.9289 756527.5336 751703.7543 610261.7251 2240262.397 881103.6915 148622.059 293592.441 400066.3128 0 1014693.066 211017.7473 314901.0233 0 543816.8649 277870.8031 543499.8223 605393.3336 301851.3632 532013.0049 188973.6415 0 214711.3069 112795.7266 425991.6839 112652.1189 0 0 786187.6053 185033.8789 105929.8121 0 0 463519.967 1555271.078 318037.5084 264957.551 382682.1938 0 0 0 0 0 0 0 388965.1744 566039.3694 672697.7814 542643.983 353409.9859 0 1971311.028 0 478146.4343 488820.9549 0 340553.2058 0 160646.9853 553661.6277 322103.9086 611332.7003 136252.5093 0 155414.999 0 380228.7444 350062.9168 0 136766.8377 0 150429.8045 0 0 0 490170.0835 0 1632471.36 194281.4897 170818.3845 191605.4081 0 0 0 0 331459.3449 0 0 0 0 0 0 0 181782.7427 0 0 0 0 0 0 0 1653457.494 0 483335.3156 0 475411.5849 403112.1237 0 0 346233.2729 279292.9724 0 0 0 920864.0717 347028.9649 0 504571.6643 0 0 674641.9681 0 0 0 244395.0787 421297.8866 685546.1529 0 622757.4775 0 468649.7897 0 0 716722.736 0 0 0 0 0 0 256996.7533 0 0 192659.5224 190514.3226 0 0 0 0 0 0 329031.1504 0 810981.8659 0 0 0 0 0 0 0 0 0 486217.2918 0 0 0 681431.8124 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C09154;C09230;C19236 Ellipticine;Olivacine;Disperse Blue 1;1458-Tetraamino-910-anthracenedione M+ACN+Na;M+ACN+Na;M+ACN+H Multiple NA;NA;NA 310.1324 104.4 4;4;4 310.2012_13.8 36960437.95 64256100.83 44955696.55 50287076.15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 47213245.77 36838325.94 65716001.75 51839389.74 55532715.29 52715112.76 703143.5958 997214.4603 0 0 756592.665 728271.9801 0 705973.9907 0 721824.4306 0 676083.3999 744456.1795 685062.7674 717383.4319 699406.6301 682330.6937 708671.6425 725538.7653 0 714599.0597 738509.1742 709597.0408 715544.997 738199.9474 0 725984.5387 735140.7703 0 730711.943 712474.4093 716623.4872 676640.8068 0 681661.2728 0 0 690532.2399 0 0 699195.1539 740104.7539 61108835.23 47234007.6 75845255.38 70555402.67 53749345.06 58831298.04 1042612.787 1040065.842 1027565.148 1020040.717 1042256.231 1040610.274 1026752.789 1003880.526 1047328.677 0 0 1017725.758 1035676.897 0 1021359.933 0 1015658.306 1049363.251 1014837.982 1017858.905 1039368.659 1057231.169 1042388.969 0 1022545.185 1032969.033 0 1065907.363 1044543.008 0 1025642.483 0 1033194.484 0 992318.3948 987355.2023 1010229.099 1061428.563 1034416.086 1003867.456 1038794.412 1058104.793 58023970.16 40769857 76274845.3 66596344.09 52568594.82 51153310.12 333031.8253 329958.5672 336884.0003 331699.314 328127.821 332358.7711 359445.3986 316830.9349 370566.8179 386601.63 310213.0542 310275.2122 337738.9961 0 298763.8488 0 0 304744.7722 326204.1615 337319.4298 326517.865 342029.1905 342946.9917 0 346308.8634 337515.9396 0 0 363663.0754 333631.7144 346700.7499 347833.8378 338274.9466 295380.6102 363375.5948 355768.6903 347151.3951 347897.9382 325207.6917 49469348.91 55346730.74 71763493.82 43756193.6 C07915 Metipranolol M+H Unique InChIKey=BQIPXWYNLPYNHW-UHFFFAOYSA-N 310.2012 13.8 3 310.2166_25.3 0 0 0 0 615456.1452 1038448.388 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 693777.0301 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 598604.4438 0 0 0 0 0 0 871271.9914 1091213.767 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 938749.3296 935769.8846 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 856757.435 846770.5342 0 0 0 0 0 0 1063452.784 841981.913 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 843088.178 970102.9483 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1089240.604 625382.9443 0 0 0 0 0 0 1017485.212 734469.8783 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 955400.5567 723119.9847 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 754048.9255 634877.447 0 0 0 0 C06961;C07163 Diphenidol;Methadone M+H;M+H Multiple InChIKey=OGAKLTJNUQRZJU-UHFFFAOYSA-N;InChIKey=USSIQXCVUWKGNF-UHFFFAOYSA-N 310.2166 25.3 3;3 310.2223_10.7 0 40271919.94 0 0 1385144.751 1341357.799 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306778.061 0 1264010.961 1345231.881 0 0 0 0 0 0 0 0 0 0 0 0 0 0 780484.8903 0 0 0 1381540.932 1176086.7 0 0 0 26312868.62 19377511.28 0 555827.2978 254467.5011 0 378814.7438 389749.863 314373.8372 264908.6217 278399.1026 225400.887 301718.4746 246627.1056 228195.2111 367289.5411 300994.0863 288967.3841 269159.5806 281110.915 240261.5618 270808.0282 249517.8719 299137.7522 287794.7181 2659555.055 281546.3337 2749459.209 990330.2251 338253.6457 322537.4927 354685.9715 309856.7693 306161.9607 221393.8913 269613.9306 255424.4222 257372.1979 254740.3968 0 276649.9264 232451.5278 231059.9023 283672.7061 339014.1105 0 0 0 0 0 0 498729.8282 1197161.118 464161.3687 546110.1557 437475.9346 452150.7046 444917.6816 578238.0246 574109.5643 842912.2685 773030.0244 730978.7305 786388.3546 645915.5198 686604.356 678538.9025 556549.6382 389064.3138 412756.121 438770.1872 1292561.914 533401.8279 485305.7581 483336.8507 399286.8549 447401.8248 469378.6447 685195.0587 747484.3543 668109.281 650458.9627 596597.5112 503869.0382 414716.811 443345.6783 534814.4122 485198.9309 480515.7909 466209.9856 463457.1309 654793.6817 791957.3386 31084795.89 0 692765.8201 265607.4511 0 0 130761.125 154551.4391 173795.0824 147921.7017 151519.0067 2156916.454 125261.924 255036.2637 307719.7326 376811.4059 4523188.385 155707.2919 103487.4299 203339.344 41879.13192 605066.2218 0 77256.45473 1618221.022 230974.5892 216613.0592 345323.3181 404508.36 411869.9001 5777995.135 199185.8689 2214292.163 86027.0118 136477.0979 166137.6567 263532.2958 1145141.794 38786.17749 89710.15527 268689.7252 416262.2989 1111919.531 355747.3538 161726.2706 127789.2147 0 0 0 - - - - - 310.2223 10.7 4 310.2305_10 0 0 208160.2455 181935.7946 544993.7871 376983.5168 124652.6805 132860.8474 137860.355 156478.9784 156510.4205 147257.2552 229274.6925 168105.1187 183794.4678 201925.2906 176072.0803 167851.7858 132152.9525 149725.6793 152688.1924 164265.3729 162519.4418 151003.1241 360848.8138 885515.2544 155822.5137 169167.1856 199942.1968 133216.3669 167460.1079 156358.3758 165907.5453 144716.9637 222079.7451 159099.2226 151569.5298 286693.4565 156345.1252 126050.0542 144687.9921 240107.4829 192772.5153 290302.5525 418266.9041 696158.0906 9706192.9 34237231.67 127366.1278 23507953.21 574544.3354 0 598111.6488 566756.5025 785976.9548 634730.2513 642653.8473 601068.834 578222.8683 576458.9691 546997.0202 593093.859 567644.917 518957.6914 579557.7018 566129.0661 616650.9647 601728.9352 566721.4559 604216.5639 617595.5218 664003.3568 640378.88 653662.5656 625321.4277 574025.1012 631514.1295 0 563536.9781 645442.9449 623683.424 592989.3997 571622.537 611925.1166 604691.2243 606023.3357 587724.2422 547694.2095 809343.5157 617060.2955 568609.8897 685738.0388 591663.0727 683927.1839 0 23305117.04 556781.1487 0 729829.6935 801086.0319 1260606.857 1254330.128 1066211.617 1046509.096 998880.781 1117871.93 1128399.203 1292060.881 1290160.638 1389047.363 1323920.513 1454022.342 1348410.683 1458435.87 1155661.95 1400524.757 1061711.041 1297172.646 1267707.766 1348101.384 1513094.715 1256873.046 939780.6275 819863.4341 926069.6141 1201836.376 1147488.682 1430971.245 1127976.926 1446167.634 1464284.766 963187.3257 1042273.369 1159336.494 1074118.184 1136396.522 1202910.587 1277121.933 1143008.479 1133803.598 1472182.073 1621214.102 1266167.754 1451625.739 1141612.93 419324.5416 490381.1401 16218160.98 446360.3086 381408.0674 383273.6193 377293.1099 345682.0592 396543.2475 371474.498 432171.8933 500742.9545 436667.3473 420820.042 384248.3617 371574.8447 386564.9138 385765.8712 327484.8151 485837.5645 337371.9415 369395.5697 403691.3588 446049.5699 379081.8164 402708.4096 418322.1945 315246.4442 292741.9426 1805197.171 281203.9464 312833.6489 328731.3141 334753.2304 321845.4469 323972.1238 436546.4838 414961.8884 360253.5822 383664.5608 456194.6505 385621.5064 330754.6601 0 0 39623334.86 - - - - - 310.2305 10 4 310.3105_18.2 1459018.417 2313864.813 0 0 11707500.92 11304499.35 0 0 0 0 1355558.799 0 4420991.398 0 0 1484495.103 0 0 0 0 0 0 0 0 11160137.09 11265101.44 0 0 0 0 0 0 0 0 23598329.37 0 1672022.401 247525015.7 0 0 0 41858893.12 1251820.754 25030603.57 11980835.63 12928209.45 0 0 2640204.467 1426145.887 6072984.855 4650345.963 6399148.254 6649170.073 242745912.3 10211232.74 0 0 0 0 0 0 0 0 0 0 3840148.045 4644612.828 0 0 0 14777423.66 6708377.629 6666136.913 0 0 0 47762169.46 1013386.578 6204012.292 1804053.03 1581574.727 0 0 0 0 1079372.737 11541184.11 34566060.85 0 0 13093336.63 6072715.195 5592025.39 2884677.42 4746745.595 1549951.351 44663925.65 8071898.908 30662908.7 9566938.996 9556139.645 0 0 0 13139916.12 0 0 0 0 0 0 0 0 113840.4126 0 0 0 0 6222880.276 10289444.31 8754779.048 5110583.643 17700665.78 11739473.47 0 0 0 0 0 0 0 0 6044532.601 0 12842802.55 31792980.32 0 33367738.07 49445509.43 8215344.054 5439209.382 23943038.91 22529646.61 44837709.05 11057855.7 0 0 0 0 4737693.474 0 0 32370113.26 0 0 0 0 0 0 0 0 6067138.799 57107690.87 0 11404855.76 0 0 0 0 5584013.852 0 0 0 174865743.7 0 0 12588791.61 0 0 0 0 0 9426273.031 32504220.69 0 0 0 0 11026629.46 55444022.02 - - - - - 310.3105 18.2 4 310.7349_59.2 0 69338.31933 43329.18567 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1092779.567 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3941548.071 0 0 0 0 0 94665.40521 140410.3096 1262272.748 1297596.928 497007.0083 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 478670.4338 684777.3474 912931.2046 881154.4251 605454.8229 1133614.854 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 723227.7073 579514.2996 1157163.352 1820970.252 1340038.711 1240944.718 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2318662.87 0 0 0 0 0 0 0 0 1034012.61 829226.0756 2148251.906 0 - - - - - 310.7349 59.2 4 310.7592_239.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352977.5663 0 0 0 259520.72 0 776023.6396 522829.3118 0 0 0 0 0 364542.4203 0 0 0 429037.013 751275.3304 519908.3878 416214.6391 0 558064.5466 0 916071.9373 935657.6568 536130.6594 0 0 396985.6346 592006.1914 764502.0698 404104.7459 0 171578.812 407602.223 554111.8261 377472.2453 362043.3275 425524.7282 553723.9769 0 0 0 0 0 0 490677.141 485243.5604 0 0 0 0 0 0 681054.7223 428672.2197 767336.8064 0 0 0 699974.5077 569797.5386 505895.9028 0 529214.1146 0 647311.6133 408800.249 481420.2197 0 0 0 0 422749.7272 304885.8237 0 443881.5451 549637.1349 0 0 0 377700.7538 648156.2593 0 0 405569.2644 0 1026226.502 0 0 0 0 0 0 520169.1906 743335.0636 0 906984.4083 848032.7046 656306.6295 403342.3788 337571.6963 372955.3996 0 355754.4536 370719.3931 550621.8396 388327.9444 0 0 180364.1337 0 330271.6785 639357.5254 716109.2903 459092.6013 0 0 325247.7807 585133.3968 0 564942.8596 0 0 0 492874.8361 0 392334.1228 0 0 514880.3494 482017.9763 426431.9282 0 0 0 664288.7393 - - - - - 310.7592 239.6 4 310.7914_48.5 0 0 0 0 0 0 735675.8309 0 0 1137296.916 0 0 0 3008554.644 0 1097762.79 0 0 1017540.755 0 0 0 0 0 0 0 194277.839 0 348197.532 0 1028116.125 0 0 0 0 0 0 3357204.569 592013.1838 3831110.25 614600.0669 0 658895.6084 0 0 0 0 0 0 0 0 0 0 2587239.132 1110503.514 861569.4672 386295.5867 978869.2629 697005.0918 0 717949.758 2221897.58 671127.5084 1233160.522 419547.805 585285.4073 1038863.146 3513362.548 0 0 1366872.776 229862.4087 0 0 1287220.06 471162.3881 1210507.578 1946377.482 2064047.004 3326431.252 1699997.99 1049859.662 4504326.981 0 537311.6658 0 1089305.427 651634.9244 787657.0994 537476.7592 498860.161 0 0 0 0 0 0 0 0 0 0 0 2128254.262 2199372.614 0 1390251.495 702284.0859 1405831.956 834898.4769 0 0 0 1731380.199 564887.1998 633399.8089 610388.9509 856517.3375 867573.4368 1406220.266 1715649.407 0 837265.1315 0 4743702.223 0 0 1155482.829 926078.7524 0 0 761474.6756 1874362.272 0 728216.1418 0 943009.4216 2816750.142 796327.1279 1734227.618 834558.6135 0 0 0 0 0 0 0 0 0 0 0 365455.886 3800356.344 335647.3124 478601.287 672625.4773 979795.9558 0 705620.2369 1826073.713 0 1812131.187 0 0 0 500915.8671 1569911.102 0 0 0 0 1127548.915 1047525.63 1422257.621 1718410.711 0 0 861475.838 0 0 0 0 944781.4916 0 1399094.126 0 0 0 0 0 0 - - - - - 310.7914 48.5 4 310.8623_143.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253504.4432 0 0 0 0 0 321810.1919 0 621073.2838 0 320881.594 117995.9049 0 0 0 210417.3012 0 325916.8132 447144.0073 218014.4676 0 231799.9617 388657.6168 0 0 362951.4629 241790.36 0 0 288706.4738 0 0 376202.9137 109293.7868 0 0 0 0 0 0 0 0 69330.36144 0 0 330193.7624 266593.7103 0 296572.0879 0 0 0 0 577968.4027 0 0 0 0 0 342880.0249 0 259159.8777 0 396259.0301 0 415458.3675 315594.7733 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280396.3034 0 0 0 0 0 0 0 0 0 0 0 413354.928 330631.2075 0 583200.6495 399865.8553 0 0 0 0 0 0 0 301382.3828 0 0 0 0 0 272903.2087 377306.661 374555.2326 0 0 0 281462.706 0 0 0 0 0 0 380906.5462 0 0 0 0 0 0 215954.0653 0 0 0 160963.7685 - - - - - 310.8623 143.4 4 310.8753_72 685324.2286 721382.6363 0 0 0 1890539.339 222476.2936 970014.6888 0 438453.4228 997665.0319 742020.4374 352215.4325 491133.4315 887586.6351 1691015.79 3770527.141 1421873.781 1130680.363 658842.9876 1263682.164 457067.1087 185680.0869 287594.7874 65201.54049 0 177761.3111 894086.2799 678907.4205 1162833.158 352422.8004 392623.1819 748515.3881 767887.8583 665919.1759 0 429236.7338 343326.6388 277812.8758 275310.1026 383852.9828 341587.2058 1304134.921 629009.6209 40435.0195 0 0 0 1642387.877 5102440.917 0 0 405727.3857 392366.8832 877850.0215 2099333.68 1140194.575 733302.4605 711547.0142 866492.4573 827296.7227 928104.8411 1402366.294 2172051.484 380797.8251 398196.6106 501408.1981 608608.0378 564379.6576 325215.0077 336546.1352 722722.0796 517415.2172 211635.1017 255542.2612 887129.0326 789174.945 550143.6158 0 400384.0375 400115.9747 563182.8977 603141.6024 401372.4304 833598.3316 510545.929 415626.6653 339470.0954 454197.0147 557315.6473 516027.7148 1314169.922 237014.3711 0 0 0 409260.2437 339944.5274 0 0 370311.0835 351474.7719 736129.4283 582169.6108 623980.6229 648502.3774 403407.7961 482245.4175 465465.1721 373533.3544 1429474.777 1171151.337 0 1254866.689 555920.1264 0 883745.0507 633041.1963 637529.2387 623919.791 400640.9846 344219.3981 0 608569.8751 5496106.992 0 531612.8433 733138.2666 664630.3697 2035446.801 637765.5472 866702.5002 690561.1365 526110.6761 450580.0743 636336.2575 681527.3395 543059.379 647650.2109 432225.9985 401319.7542 352742.8831 0 0 1507085.102 181019.6865 0 0 228236.8561 214098.8692 799072.1679 463232.3736 403433.485 0 305958.2924 691947.4066 0 483829.8157 1735818.615 503423.9366 1040131.943 681755.9737 0 1991712.689 0 507809.0753 1081287.213 164156.8159 0 680301.5706 2136465.18 396511.3937 612853.3892 1194266.607 880885.1741 1042017.857 1238311.82 583194.2232 0 966711.4652 0 554624.4448 414979.1068 463091.3663 317112.0177 822518.2877 253727.582 2724446.084 0 186242.6161 3077480.045 C18450 Propineb M+Na Unique NA 310.8753 72 4 310.9128_13.2 200680.0946 386347.7354 252403.9329 265111.8226 184962.0411 227743.7674 240405.7115 287393.0632 265657.316 183582.5047 365776.4293 228066.5567 203390.8808 151395.1737 208162.1924 186078.7809 250161.3814 235832.2291 351162.5318 300450.0804 189437.4869 206374.4138 198608.4487 231983.0473 210227.1074 239289.8497 253984.225 234109.4181 300210.1101 167569.4634 231776.7313 310565.1204 271775.3876 199028.1041 278945.8167 199170.623 311919.4893 221794.2603 282710.131 202157.0824 178237.8983 297662.9134 253923.9398 261301.2701 306436.461 241525.3777 338557.3611 325133.0724 476359.1248 341836.8524 304016.8739 349227.0061 236193.4809 253337.0158 190647.5111 314929.2975 322833.5589 309835.6639 447365.4984 241371.9366 248548.1663 267244.0878 376189.192 216555.6038 261094.6357 292992.0251 289582.7553 202231.6101 202649.6819 167278.9031 284606.4348 175045.724 156823.0806 202918.8121 270274.1026 249204.3149 296191.1088 154554.4512 208365.8229 259785.789 145599.2595 210893.2313 252631.9868 335008.5367 326591.8928 238789.0345 173691.1596 195464.5387 172007.9459 221746.1358 285977.9636 257702.0428 296103.4115 267682.5745 264471.4144 274203.8057 324222.0521 473433.1835 402671.2186 349155.8673 221380.5084 238855.3736 218909.3503 181076.0245 211617.6764 270662.5594 211230.9854 328436.4622 219470.8196 221677.0869 227450.7143 173048.598 227260.5871 226939.2524 320772.951 323431.2655 200406.6101 210186.7714 235543.0019 215965.35 304352.2023 276919.4267 0 243470.9086 225567.267 0 204208.6583 229694.1158 193983.8767 229225.2345 201573.6146 211410.715 218892.5161 254691.8774 158499.4136 248448.8736 260295.6776 258729.6041 269485.1573 309578.7189 157862.1905 144080.4465 326955.0547 293281.7509 414091.2267 377530.563 276763.3476 291444.4174 235459.4425 193069.3105 182252.3887 153951.6764 209120.0324 217696.124 187329.5964 212463.7409 228384.4416 218153.1471 188907.9203 189854.2061 183642.2349 227188.0331 213351.216 183135.2581 185638.9652 164321.1407 235594.0695 248866.8705 236335.5806 284093.7855 304211.6587 183964.2767 267384.4543 382698.8211 319811.3804 191439.2614 334585.2719 274089.2311 335024.5809 295680.9152 0 283000.1186 327194.9605 288292.0209 219661.6776 197949.5377 278045.8465 344675.5624 401681.2222 377736.0463 306993.4768 - - - - - 310.9128 13.2 4 310.9128_48.4 10322831.61 45321808.44 26970529.75 24716580.23 6470850.843 6281574.438 7138576.486 6263473.333 5209503.125 5685206.126 6722628.176 5892129.831 5327731.793 5111251.551 5812535.035 5952389.883 6317858.092 7195303.491 8459970.305 5612253.507 6044407.006 6382708.241 5936450.949 6277083.471 6076901.82 7454675.691 5769203.967 5635841.606 6656781.003 6351237.101 5132221.185 5844904.068 5960035.312 5801097.279 6095169.302 5190680.467 4818203.202 7309529.119 5519200.754 5685184.706 5691173.575 6315904.642 5711739.219 6970290.637 6953832.891 5995139.872 21569586.36 21740094.16 32695125.36 41784173.66 25443555.62 25209179.25 5678703.858 7120296.452 6441488.615 5590346.332 5509746.681 7159814.895 7205903.339 5629523.671 7276244.04 5653485.68 10483597.66 10642664.23 6180969.921 6061653.551 5844845.735 5902693.774 5696703.608 7373649.392 6758498.918 5573453.811 6156125.542 4977170.927 8230127.665 7928731.555 5865914.343 4987953.704 6643518.108 7747163.292 6811228.198 6204385.944 6203951.48 6847775.502 4226368.446 4780686.301 4772908.447 6777196.5 7596623.257 6069004.206 5383059.313 5271965.796 4622188.233 5663872.499 20610391.5 20047308.07 36451030.22 38380381.22 26930041.64 24355099.86 6459902.242 5778872.215 6113913.907 6145615.729 8362696.984 7462196.422 5382120.883 6453035.538 3745082.956 4539333.831 7022750.469 6170688.509 6621381.927 7390814.689 4652275.315 8540692.387 5721571.679 6436376.899 6949528.979 7145332.06 5880421.287 5040824.661 7167991.777 5113576.9 6543822.996 9703368.632 7180506.102 6533276.371 4866199.449 5022798.754 7314446.904 4908905.811 4487157.006 5193590.597 3811653.542 6770691.838 5362804.636 6797059.008 6760533.489 5720731.561 6258375.423 6232361.305 22369824.5 22069207.43 36991099.31 36373128.43 24613223.77 25207241.48 5119787.841 6108572.616 6512300.486 3763382.789 6893094.299 7102548.15 5908236.877 5303526.738 5972987.745 6083950.171 8073233.007 4110294.797 5511593.642 6831469.829 5465438.913 6798855.55 6856274.289 6306574.263 4813627.313 6726039.134 4650127.644 5183060.342 6622186.051 7631134.282 4761081.422 5970850.494 8802595.506 5817401.668 6140461.301 6659459.454 3525495.68 9370249.26 7150411.239 4263118.097 6382555.786 5782629.548 4917282.319 6340025.735 4418072.058 25032639.64 23934743.9 33951614.04 7843924.551 - - - - - 310.9128 48.4 4 310.9517_79.2 807267.3098 0 0 0 2350789.033 2427902.83 1336759.444 2193842.838 2350198.903 3323304.597 3509183.337 3420202.753 3099885.488 2805848.131 2140680.821 3997395.407 2633153.368 1369758.406 2442851.896 2248910.996 2284897.71 4068423.273 1699863.458 2420688.467 2307450.141 2566460.187 2406222.636 1693482.461 4027465.218 2739708.859 3176830.256 2340869.026 2826146.056 3483769.189 3379863.686 1323709.748 2494515.914 2564223.938 2291486.312 2776013.018 3308827.281 4032324.658 4154500.325 4201246.597 2405991.767 2505448.918 0 0 287363.3083 139170.8401 0 0 960333.704 982616.5779 2401849.896 1768233.535 2347881.88 2033530.473 2245327.251 3522668.034 2222672.286 3000736.463 4494878.274 3075010.459 2685801.606 1909824.432 2007621.185 2997280.485 2443007.76 3300046.434 2410477.607 2450894.663 1007135.797 952701.6119 2894426.326 3717802.965 2826695.991 2085840.531 0 2281116.789 3019593.312 2673990.025 2924651.369 4240771.077 2629518.355 5561134.821 2803333.546 2868225.524 2283032.933 3572340.125 1841599.24 2786220.296 1948603.357 2108149.983 0 0 0 0 0 0 1017529.271 915275.8268 2947517.405 1976804.648 3636999.226 2177800.437 2567327.345 2712860.816 2868911.935 854803.9328 3343640.611 2042307.098 3539684.431 2702513.995 1819694.938 2325911.789 2247912.203 2647981.733 2958781.295 2699266.295 943101.2229 930415.1119 0 2995024.805 3371291.185 0 2854684.39 2816638.378 5049880.74 3952064.121 3138615.583 2859928.729 3391791.024 2145173.586 4393924.524 2172894.421 2439797.581 2991057.502 3957734.027 2333126.959 1761259.642 1647675.709 0 373005.9389 0 0 1052130.82 0 1325581.518 1310792.532 2556251.59 1806443.95 1915965.73 1673499.518 3317010.959 3007496.3 2662171.093 2515332.714 2463396.07 3023489.998 3668074.419 4162010.132 2185500.15 1759406.301 2231597.72 2702057.404 2408548.305 1250583.186 1317810.833 3569895.147 2993494 3002801.19 1560754.058 2744794.569 3743240.73 5128282.964 2970062.371 1973014.869 3606811.992 2644149.13 0 2880330.513 3489679.813 2946864.76 3763735.912 1992477.165 2026102.689 1042785.962 754028.8746 927770.0454 1452770.707 C07165 Triclofos M+2ACN+H Unique NA 310.9517 79.2 4 310.9613_65.2 3145851.52 0 3637951.167 3778951.69 8663965.491 9773684.684 3609349.483 3578126.375 4412581.861 4702386.94 4046141.134 3812918.09 4790426.896 4956737.543 4884651.46 4221814.167 4697427.151 3937690.327 4689355.118 4350794.905 4420723.054 5515125.883 7053701.622 5729404.4 9662246.849 8750648.163 4243660.666 5776345.732 5993557.733 4384865.604 4362295.983 4405153.75 4418055.616 4474637.373 5041405.345 4638690.249 4628444.666 5077539.857 3973419.495 4838817.819 4639751.926 6520263.937 5236728.737 4219426.162 8698195.706 9077463.561 2693999.651 2583347.964 1693351.203 3538991.866 8970122.124 9773144.404 7145050.391 7019688.618 4262586.307 4032301.229 5774555.301 3515064.346 4038103.371 3871964.199 4076897.416 4376870.143 6691787.766 3486928.209 3656666.139 4120128.43 3180107.426 5805520.091 6267008.581 3723074.906 3846769.811 4261268.591 5940837.462 7574326.945 3182277.837 4389278.74 4059204.088 3878554.321 4210385.517 3760817.49 3193915.711 3714198.503 4113720.126 3667895.078 4595138.919 3472441.652 3842456.725 5151154.131 4445583.371 5044909.103 5455813.132 5544971.3 8334045.177 8196635.052 7988511.705 8705618.027 3531762.917 2409500.633 5837355.988 5884908.546 6501398.745 8071871.37 3651468.407 5640389.919 3233075.568 4456925.453 4789329.893 3365172.665 4942802.511 4220059.849 3041542.192 3468972.419 5861792.976 3941093.35 7306697.135 3856919.153 4958808.715 6821540.93 6827394.839 3884647.834 6707841.525 5872460.905 0 4469441.213 3376731.312 0 4194522.181 4763950.881 4163287.104 4176687.546 4721005.83 3426937.487 5524155.027 4058616.032 5926042.412 4103296.39 5383435.722 5203885.658 5142677.427 6964130.916 7744540.922 7899398.767 5323972.713 5243004.413 1847695.208 2118460.899 1909944.874 2786760.781 4970682.981 5947772.773 9188759.175 3274464.039 3889920.37 5620183.652 5070953.476 4907340.988 4332145.819 4923040.262 3217663.473 4014071.535 5449107.89 5487194.35 4999314.856 4314538.833 4341738.229 6236603.63 3814614.318 5264348.266 7059901.922 8151600.175 7496801.895 5268774.866 3525530.781 5715791.436 5830198.432 6091018.381 6854634.958 4612851.389 5566239.947 6418312.646 5945604.473 4402041.665 7197156.652 5478855.17 6314383.381 7399017.902 6431552.907 1860572.937 2662115.554 2219268.762 3427929.05 C19148 S-Seven;O-Ethyl O-24-dichlorophenyl thionobenzenephosphonate;EPBP M+H-2H2O Unique NA 310.9613 65.2 4 311.0032_57.5 0 3513766.954 2800928.702 2472063.637 0 0 1342491.879 0 0 902879.4931 0 0 224514.3828 0 0 2576531.004 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206075.9352 0 1476657.049 0 0 0 0 0 0 0 0 2484633.019 0 0 0 0 654288.9433 2086825.42 5559809.429 3529464.456 0 0 0 0 544967.0549 0 0 2351390.836 0 1301804.486 0 280997.885 0 0 0 0 741160.5167 0 0 618473.5581 0 958769.4791 0 684591.625 632122.4035 0 0 632627.6508 0 0 2193521.461 479328.4356 0 0 0 1307079.483 0 0 361222.0281 1349164.08 0 846948.0262 0 0 0 9453525.568 1978493.56 0 0 5837319.332 0 338413.441 0 0 1483790.286 0 0 0 0 0 0 0 0 348810.9325 0 0 703167.9596 960333.0886 1453326.875 0 0 0 0 0 0 0 0 0 0 1791218.3 0 0 0 0 0 0 786851.4609 0 0 0 363552.4671 0 0 0 0 0 0 0 606890.4223 0 0 1542178.651 551590.2192 0 510838.8027 0 0 0 1590726.451 1880404.832 0 0 0 0 0 1369807.528 0 0 0 0 0 0 0 1183105.472 0 2379081.323 0 946514.5627 0 0 11415398.81 0 0 856348.9493 748320.5351 0 728047.4821 0 0 0 0 - - - - - 311.0032 57.5 4 311.0203_70.4 1113785.681 2682287.116 1792773.4 1682786.333 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1404116.234 1758359.494 2989012.246 2360153.97 1154505.477 1098717.064 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2279658.667 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1883158.405 1721718.577 1212388.911 1175676.324 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1063975.369 1034444.413 1645354.728 1994867.212 1303084.736 1250687.169 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 965779.373 983360.4961 2006725.332 2488165.106 C03149;C18244 N-Phosphotaurocyamine;Taurocyamine phosphate;N(omega)-Phosphotaurocyamine;24-Dichloro-3-oxoadipate M+ACN+Na;M+2ACN+H Multiple NA;NA 311.0203 70.4 4;4 311.0398_43.3 0 3537648.072 0 0 0 0 0 1510213.369 0 0 502810.1817 3095565.225 0 0 0 3829488.817 806623.7158 1092961.751 1025401.285 0 1879416.008 3558226.605 0 0 0 0 0 2646496.174 0 0 0 0 1080370.914 0 0 0 0 0 613236.6037 0 670521.9462 0 2204602.58 0 0 0 0 0 7452462.944 5009634.176 0 0 990315.4593 675667.6952 1330221.835 1595510.245 4069168.554 986797.9329 8322968.384 1299419.616 994991.6167 879740.9655 0 765330.8549 0 611213.7709 1300699.086 0 4564307.742 0 0 1423402.014 664562.9638 727209.1293 2192005.144 0 0 993704.531 0 0 0 0 881000.507 0 0 3192569.036 2129115.905 0 2123444.224 0 0 663013.6376 0 614254.0348 0 0 4677275.656 5551128.038 0 0 259590.875 209063.6971 0 0 382759.401 284964.1376 0 0 1725025.66 0 5894879.667 0 0 1536005.068 3741420.738 0 3136992.626 375322.0545 0 0 224004.8539 0 0 2965219.298 0 0 0 0 0 396693.9615 0 2219396.874 2405379.75 0 0 0 0 2794020.129 378165.6215 0 1233609.801 1193122.204 0 0 4639931.073 4130765.611 0 0 734679.5139 223885.1249 0 1248577.857 888915.4701 0 0 0 0 0 3319865.545 2240228.573 0 0 0 0 0 3300722.392 1645096.545 0 0 0 1562354.344 0 0 413673.5527 0 0 0 0 0 565558.8781 0 727277.5975 0 0 0 0 2673067.075 0 0 5258091.646 0 C14427 Diflubenzuron;N-(4-Chlorophenylcarbamoyl)-26-difluorobenzamide M+H Unique InChIKey=QQQYTWIFVNKMRW-UHFFFAOYSA-N 311.0398 43.3 3 311.0806_38.4 0 0 0 0 0 0 0 0 0 0 144397205.5 0 0 26283549.23 0 0 0 0 0 0 4621357547 0 0 0 0 0 0 3296634666 0 0 0 0 0 0 0 0 0 5637532752 0 0 0 0 0 0 0 0 0 0 0 96161297.41 97243281.26 0 0 0 0 96070051.49 0 211942992.6 0 0 0 0 1128127714 0 2827699373 0 0 0 0 98270881.25 0 0 0 0 0 0 0 0 1951265408 8147444579 96172880.33 95847042.46 0 4223607953 0 95773569.2 0 0 0 0 0 0 0 0 0 0 96071979.93 0 0 0 0 0 0 0 0 0 0 86518898.65 0 0 0 0 0 0 0 3859687867 0 0 0 0 0 0 4422667961 0 0 6593419232 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294711330.9 294665700 0 294117014.9 0 0 0 0 0 0 0 0 0 0 0 302006085.7 0 0 0 0 0 693403708.2 0 0 0 0 0 0 0 0 0 0 0 0 0 7778361319 0 0 297464673.6 0 0 0 294427960.5 294520346.6 294726064.3 297579976.3 C07630 Sulfadoxine M+H Unique InChIKey=PJSFRIWCGOHTNF-UHFFFAOYSA-N 311.0806 38.4 3 311.1161_77.2 0 0 0 0 671240.4327 616806.8669 746440.8114 0 676594.8312 259540.6327 0 493816.3679 983657.5759 0 0 1567174.882 492512.4382 500328.0673 422600.5005 0 0 0 1844611.702 1113644.816 1093037.823 1062481.898 1354856.408 0 682867.5614 3011400.749 1945467.531 1433709.819 776016.1679 1323330.907 245208.5688 2841009.11 1826322.017 0 703768.6571 2339774.499 530248.9398 528583.0894 1056577.854 0 2053351.05 1876492.19 0 0 0 0 0 0 362367.0149 536732.4147 0 0 1169562.688 0 706071.8203 968563.4131 451422.6859 828943.5553 0 203369.2442 0 226597.8239 0 1134766.147 1119005.315 1094363.539 0 2565565.443 918389.5097 987188.7895 4234607.76 0 1326745.884 1057129.916 0 0 0 1061169.398 1810258.974 0 0 1181119.36 965831.2344 1364410.279 948399.8723 1364266.04 977922.0399 2191465.637 2038710.26 1827389.01 0 0 0 0 0 0 666630.783 804850.4122 0 686936.5288 1009268.586 0 589225.1174 0 0 1479293.971 3468479.809 429074.1987 1567822.165 0 1283600.399 0 0 1536557.682 0 0 922378.9591 826301.3796 0 1275576.613 1410980.878 0 1231645.491 735958.591 206283.2768 1636765.163 684756.4637 1036712.2 2359080.695 885401.3918 1396315.858 954133.3687 887520.5451 906021.4322 0 1135794.588 1719684.206 1882520.639 0 0 0 0 0 0 545498.7612 520778.0099 0 119335.4273 0 1063945.526 1241133.047 1481222.764 590220.3839 1191568.854 0 1939871.594 936877.0313 0 0 0 0 1799205.693 0 732612.1298 735467.5053 1512546.791 0 786383.2402 0 2520198.914 472759.1315 1224423.004 1328413.63 945869.4582 410490.2507 2425717.378 0 2567542.022 1481331.433 395364.8619 2610488.529 2162051.825 2357603.176 0 0 0 0 C09052;C09294;C09771;C10717;C11671;C16518;C17720;C18529 Borreline;Anisatin;Aucubin;Paeonoside;Deutzioside;S-(Indolylmethylthiohydroximoyl)-L-cysteine;Difenpiramide;2-Methyl-4-chlorophenoxybutyric acid;MCPB M+2Na-H;M+H-H2O;M+H-2H2O;M+H-H2O;M+H-2H2O;M+NH4;M+Na;M+2ACN+H Multiple NA;NA;InChIKey=RJWJHRPNHPHBRN-UHFFFAOYNA-N;NA;NA;NA;NA;NA 311.1161 77.2 4;4;4;4;4;4;4;4 311.1459_92.8 1602636.23 1604128.532 360265.4485 760692.9502 354211.4752 678229.3136 457492.8388 378888.8889 544186.6725 497770.0521 615377.2935 888322.484 444373.9635 474234.0601 0 710512.5609 0 184564.378 0 0 0 0 674492.0892 0 477091.0715 413458.9945 266346.2178 0 607519.6199 567494.8041 747446.3705 0 177502.7105 348535.5965 0 356453.2745 0 0 0 0 0 0 417434.7864 0 241950.2001 243374.9137 1539688.515 1194418.643 1221814.545 924216.1217 400644.5168 0 392352.8867 547518.0168 0 560196.8012 560053.921 0 0 0 0 0 0 0 0 0 0 667403.6486 0 0 0 709186.9429 551692.6827 472902.5053 0 0 740077.4551 559508.9613 0 526793.0632 0 0 308209.282 0 0 1381680.302 0 308196.4594 645854.3863 0 1030845.953 764611.3257 704199.2644 477519.8555 189637.9647 198877.2445 262161.5638 435747.6197 254680.1698 0 270203.2404 463063.1329 0 0 0 0 0 0 0 311006.1005 419325.1255 0 0 0 1514207.882 0 0 0 0 0 135574.4256 258098.7336 0 0 513603.3847 0 438787.1812 0 0 524058.4768 0 646068.9632 0 0 0 812776.9836 0 0 0 0 396317.2291 522397.7486 0 0 476228.5163 471183.2934 0 0 470501.2246 238172.8383 1304300.528 0 0 0 0 0 505798.6725 571302.5122 0 0 0 0 0 0 0 0 0 571551.472 366077.7125 0 0 0 0 705147.2114 0 0 0 0 296508.8801 844639.7764 0 338851.0482 0 0 0 666775.0013 386089.2174 0 537125.5391 440068.6189 756206.0874 C16692 Mannopine M+H Unique NA 311.1459 92.8 3 311.1565_35.2 452699.9511 0 0 0 654700.2378 987192.863 0 0 0 0 0 0 0 0 0 0 0 0 1231959.779 0 0 0 207923.8092 0 1210873.166 2173673.863 0 0 0 0 0 0 0 0 0 0 0 399963.2903 260351.8159 0 0 383674.2366 0 3737839.596 1058820.191 797252.5933 0 0 0 0 0 0 1989907.514 1464736.703 0 0 918485.9933 0 0 0 0 0 0 0 441390.6104 492304.925 0 655523.3728 1258781.221 935604.3153 0 3762723.825 764893.2753 839901.4258 3132977.185 0 750619.6411 663255.5868 0 0 0 2156709.568 1232494.846 844727.4069 0 0 620447.5482 1543709.458 841376.7388 899904.9699 733192.8376 4343476.403 1257220.022 1491286.283 0 0 0 0 0 0 1038955.049 2089887.638 0 0 0 427018.639 0 0 0 0 0 0 892521.1051 0 0 0 0 1025807.046 0 0 891200.7926 2158844.29 0 0 0 0 360146.4293 0 0 0 0 756958.5217 0 0 0 782714.6776 729583.6925 0 0 1430744.004 1341740.3 3282208.868 0 0 0 0 0 0 914457.7414 769256.0485 291670.6922 402196.7625 0 687652.1494 605033.5863 1039883.908 0 0 0 320399.0917 0 0 0 0 0 0 0 1638685.977 1354671.14 0 640547.8572 0 0 3923321.605 0 0 1925686.133 0 0 607209.8516 0 829113.2498 466888.9937 1017746.064 1214810.651 1742474.039 1887391.122 0 0 0 530058.5855 C16608 Demethylcitalopram M+H Unique InChIKey=PTJADDMMFYXMMG-UHFFFAOYSA-N 311.1565 35.2 3 311.1752_33.8 0 0 0 0 0 0 3657550.536 6864365.446 5562224.696 2366614.654 1510002.88 0 6138260.152 908811.268 10962060.87 2308349.102 1916106.072 7167560.446 937655.6131 3301802.008 0 0 1135534.412 2968496.535 0 0 2576912.663 0 2931782.85 0 9407292.346 6873150.46 7914716.616 14101672.67 8501898.732 10821417.14 13569941.64 5264789.894 3480798.887 2901707.302 3826663.27 5268012.216 5344537.464 5696754.163 0 0 0 0 0 0 0 0 0 0 683787.332 0 0 0 0 1836578.785 0 3884193.686 0 0 3519017.198 2165914.584 14086010.42 1167105.873 0 6599089.495 1655900.207 4779484.056 0 0 2709940.679 4709480.226 2170748.647 8913568.457 322085.7349 11155301.47 6318278.72 10727533.64 2479245.455 8786346.338 11792217.49 0 9380282.891 8695157.734 6809478.969 9886533.522 4212388.631 0 0 0 0 0 0 0 0 0 0 0 5336527.263 13457780 8024812.97 3786642.501 5847244.748 3398443.089 5820669.699 5367386.481 0 8657412.622 4602471.55 5092026.578 0 3383949.748 7130188.006 0 6673263.074 2580679.637 0 0 9921069.598 15166336.49 0 0 1488844.712 6285743.724 10704319.74 0 1375216.812 5011070.14 3585765.471 5714580.098 16881701.59 8380096.238 1778594.479 4593168.803 0 2525947.421 0 0 0 0 0 0 0 0 0 0 4166642.528 15369692.91 8510136.657 7193095.423 2227309.183 6284729.771 0 0 0 6173663.418 2592052.388 5582186.303 0 4939490.189 0 0 0 0 0 7536533.307 0 0 0 0 0 6635060.682 0 0 0 0 0 0 768440.7377 2894415.967 2823433.836 0 0 0 0 0 0 C00933;C06530;C09239 Sinapine;Sinapoylcholine;Cupreine;Sarpagine M+H;M+H;M+H Multiple InChIKey=HUJXHFRXWWGYQH-UHFFFAOYSA-O;NA;NA 311.1752 33.8 3;3;3 311.1828_17.8 0 0 0 0 513752.3346 706471.385 0 0 0 2814243.126 487283.7472 0 0 2352595.751 0 0 2034271.015 0 0 3405957.377 12377862.06 0 0 0 0 2359272.634 587433.2134 7148717.934 3198824.957 0 0 0 0 0 0 0 0 14450809.89 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 570158.8325 0 0 561268.7945 0 0 0 0 0 1699261.495 684988.1437 6128342.982 0 0 0 608245.0233 0 0 0 570464.4373 1208073.926 0 0 0 0 3694596.247 18300533.78 0 0 0 8619601.27 0 0 0 0 550474.8232 0 0 571870.9198 985791.9749 0 0 0 0 0 0 0 0 1000072.992 0 0 0 0 0 0 0 0 0 0 0 0 0 8209315.195 0 378094.0167 0 0 817414.3968 1406720.849 7144101.207 0 0 16135603.77 0 0 0 0 0 0 0 0 0 0 0 0 0 0 625160.0424 978782.8931 0 0 0 0 0 0 0 558631.9616 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 585214.9357 1248191.374 1237319.579 0 0 0 0 0 0 0 0 0 570307.6873 0 14861788.06 0 0 0 0 1557988.663 1517311.734 0 0 0 651782.0779 C09622 Botrydial M+H Unique NA 311.1828 17.8 3 311.2055_31.6 10517954.41 16393129.31 13323243.07 10865462.14 0 0 4176362.823 8675334.296 8353819.666 6250501.879 13097972.77 10646201.62 12608737.03 7685335.757 9298013.834 6781821.08 7459452.388 7097727.03 11464499.05 9112436.335 9733226.938 11630621.55 0 17847966.18 0 0 11897287.36 13284195.14 7074772.068 5222516.418 11137770.18 13289888.84 0 10604055.11 7994323.321 5850939.974 12089180.88 9065984.196 7780086.46 15125266.4 8260669.873 12405927.77 5383053.955 7878764.541 0 1435759.793 7324254.984 14773386.23 17662558.43 15664273.86 6323137.063 11368070.43 0 0 7498803.77 3264115.249 0 14164313.75 4095463.505 8658431.138 9885654.288 9503875.78 17721377.65 7648159.504 7864304.229 12311143.86 11587498.46 7594237.168 9850065.654 10914804.83 17168549.88 12864235.71 0 0 11135332.43 12255014.91 14196661.91 7108102.32 11778639.32 10111383.61 8485770.371 9938878.791 13754432.3 7426284.9 10929541.24 12961625.37 8565271.726 8969409.574 6645342.786 7409262.441 7472376.373 11063840.76 0 0 11526792.84 5721053.867 14584438.95 7984692.965 12143871.96 5435553.715 0 0 8694376.817 9178349.45 8150686.565 6503906.646 13004358.37 18660117.84 20314877.89 11597736.63 6945797.766 5394694.384 8546985.454 11725486.67 14022748.47 11607363.93 10451653.16 14590584.52 10582747.82 11108991.79 0 0 9338737.163 13226482.02 9687575.665 4482438.249 8362193.418 9760176.66 13858973.64 6479646.108 10451933.29 8229843.284 14161017.56 15416655.77 10280522.57 7171646.396 4537231.018 11053299.47 10368303.97 14963762.53 0 0 8260777.833 6767407.398 8550896.719 8843144.171 8695731.407 9395659.14 0 0 11592400.49 10363674.46 4841224.108 8517482.165 9476545.095 4859329.429 2069380.219 4402275.632 15325240.16 9786150.737 13505646.42 14647810.9 0 5486284.213 4836784.082 13508708.06 10350432.61 0 0 13058345.04 10066242.41 10454034.35 11393661.38 14352788.85 10426696.31 16891954.85 13328809.41 15462345.74 12785885.88 8270321.253 10108629.1 6240327.049 14137545.71 9640660.577 5166537.792 0 0 10679575.05 8274120.515 11119934.51 10293998.15 - - - - - 311.2055 31.6 4 311.2214_24.6 2279914.629 5230281.834 6662309.258 6943684.846 802466.6798 623504.3785 1544937.432 7062634.123 4651468.134 2657437.631 5033357.024 9511931.186 9452502.942 4955891.326 6393892.657 2388002.72 5761339.284 6342068.943 6921177.328 7030043.937 7575930.619 9002696.206 664353.3828 18240618.51 650054.8887 669718.8869 8068679.063 6885069.28 2479185.021 7775443.692 6817237.595 8133664.679 6565675.801 6178988.004 3988753.258 8201634.189 7904073.717 5251191.869 7497794.148 12760870.2 0 10430513.07 627701.3406 3070005.676 695569.5636 694416.3167 8958783.433 5506772.182 5924298.882 4327014.154 8725247.469 5889355.188 820942.7321 1035997.823 821099.9108 2315326.243 842105.5308 10006357.37 6183411.414 7351196.239 8213947.448 3869900.823 13847304.67 4151566.953 4284403.314 11206814.82 10315685.05 5455616.575 796284.7054 6259902.256 14295051.6 4939090.458 825207.8693 858451.3542 7145781.568 11973373.62 4970236.958 3337679.29 9636616.371 8446345.477 5212344.673 4087499.317 8855192.008 0 9830385.737 3325192.147 7924080.815 6303324.679 795576.0692 0 725800.1447 6879929.595 930478.0168 797405.8881 6814677.22 8517725.919 4355785.848 2425260.905 4049233.163 3713483.333 0 0 6913742.79 7027852.834 6169854.531 0 9296933.443 15233440.35 16439513.12 9596996.185 0 0 8397592.062 10003407.79 11107262.54 8857687.232 7859490.077 0 6980753.253 8509547.939 0 0 8024215.129 9569231.451 7514149.009 3643323.167 0 8270945.466 10949098.1 0 7670151.596 0 11902748.53 0 7377812.261 6870724.587 0 8238429.849 0 11367287.12 0 0 3344907.381 4381928.842 2772399.22 2083320.596 3952186.317 3585740.408 102427.7511 48610.35798 8982432.303 7218514.857 0 5771378.354 8222879.514 0 2097794.561 3933882.211 11844263.35 7247181.39 10848492.76 9934450.293 0 3425999.616 8134469.992 10571998.05 11694052.97 19682.87032 0 7421023.806 7425242.373 7896909.238 9411455.175 10944293.95 13228721.88 14132789.59 10885151.18 12793289.83 0 6045262.466 7084728.684 7909626.57 11833771.35 7297401.186 0 0 27954.35201 3174832.09 4356158.893 2957696.451 6719625.428 C04785;C07357;C15753;C16321;C16341;C19936;C20704 13(S)-HPOT;(9Z11E15Z)-(13S)-Hydroperoxyoctadeca-91115-trienoate;(9Z11E15Z)-(13S)-13-Hydroperoxyoctadeca-91115-trienoic acid;13(S)-HpOTrE;13-HPOT;(9Z12Z15Z)-(7S8S)-Dihydroxyoctadeca-91215-trienoic acid;(9Z12Z15Z)-(7S8S)-Dihydroxyoctadeca-91215-trienoate;Dihydroalbocycline;9(S)-HPOT;(10E12Z15Z)-(9S)-9-Hydroperoxyoctadeca-101215-trienoic acid;9(S)-HpOTrE;(9S10E12Z15Z)-9-Hydroperoxy-101215-octadecatrienoate;2(R)-HPOT;(2R)-(9Z12Z15Z)-2-Hydroperoxyoctadecatri-91215-enoic acid;2(R)-HpOTrE;(9R10E12Z15Z)-9-Hydroperoxyoctadeca-101215-trienoate;(8E10S12Z15Z)-10-Hydroperoxyoctadeca-81215-trienoate M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;NA;NA 311.2214 24.6 3;3;3;3;3;3;3 311.2568_24 4879753.402 2247031.455 5389183.17 3930024.597 0 25891.75511 313076.1905 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3405289.259 2528184.769 2878123.003 3094343.556 0 0 356639.9641 1251505.184 0 0 305633.7511 0 0 0 0 0 0 0 0 0 0 0 307280.8438 0 0 216851.7277 562519.0997 345901.0687 0 0 0 218201.4493 0 228654.1531 0 0 0 0 0 0 0 0 0 0 3181034.294 0 223302.2197 257124.7592 3622062.371 0 3418832.745 3484433.145 4964592.373 5414217.595 73130.02953 234334.137 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 47964.52938 28549.60708 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 121419.8494 143109.7531 1507322.413 0 2612941.214 3674343.846 0 0 84511.06396 115571.1862 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79416.71993 152281.9527 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86332.9517 0 0 5367506.372 2918804.52 4080368.087 C14308 Methoprene;(EE)-1-Methylethyl 11-methoxy-3711-trimethyl-24-dodecadienoate M+H Unique NA 311.2568 24 3 311.3135_25.9 0 3121396.684 0 0 1595202.675 1826246.668 0 0 0 0 0 0 888625.2847 0 0 3715211.107 0 0 0 0 0 0 0 0 1610604.563 1351486.761 0 0 0 0 0 0 0 0 3588642.761 0 0 55035922.33 0 0 0 8138017.738 0 4250482.661 1664621.545 1818039.352 0 0 0 0 0 0 687137.6103 942972.5479 53110102.5 1357747.835 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2657494.51 1005630.558 769105.1503 0 0 0 9685087.276 0 0 0 0 0 0 0 0 0 1735533.054 7227526.803 0 0 1807165.417 796946.9871 713704.3358 0 0 0 0 0 0 1004076.966 1827701.973 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1733209.577 2257924.424 0 3341105.848 0 0 0 0 0 0 0 0 0 0 0 0 2381685.512 0 10453496.12 5703899.727 11265265.95 0 0 0 0 0 0 0 0 0 913137.35 0 0 2263216.307 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22229724.97 0 0 3624825.352 0 0 0 0 0 0 2232776.387 0 0 0 0 0 5018503.69 - - - - - 311.3135 25.9 4 311.8171_125.3 0 0 0 0 0 0 0 1175077.868 0 0 485767.2671 0 0 0 357912.087 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 498843.3097 0 82422.51173 0 0 95369.85335 226987.547 918119.6268 254763.5383 1779585.428 0 470580.0018 1109087.587 1116679.089 929927.2934 944414.4626 656287.5171 568724.5953 545649.9747 783425.8658 789899.6421 762194.9861 361609.9728 1009515.445 1290939.623 991961.4942 65788.53241 1107348.949 0 693289.5999 0 1519838.923 900363.4896 554679.9999 1185205.638 810386.7783 1519706.594 834552.5323 1427861.449 0 696620.6168 0 0 0 0 0 0 519260.0377 599856.5086 0 862034.0405 1451781.761 1194663.41 279502.6717 1058212.011 658709.1772 0 0 527782.8108 0 1058647.485 578110.7358 655734.7535 1373940.335 792893.8791 516042.5894 642143.1119 680633.6058 703162.6402 493970.3756 855365.9718 2201054.257 0 800887.7454 1394463.431 0 0 138439.225 682997.6766 545132.3019 584262.2131 821635.4753 433330.1627 1075653.95 175990.4618 1035019.585 121980.8787 0 0 0 0 0 0 0 0 746146.0121 827242.5928 838020.9382 1279909.761 1273761.637 1187858.335 520076.2185 483101.5091 549675.2756 2210382.789 0 351547.6499 374483.5553 483364.709 0 0 0 334480.5702 958831.3089 746722.6296 787997.7475 341987.9702 709972.4229 3322712.461 743144.7654 556174.6289 398533.9984 0 917957.9328 602123.6863 782000.5712 610156.1568 0 230260.654 676281.6563 557261.5469 565112.3475 285652.561 460018.4954 405126.2545 286320.3089 0 0 - - - - - 311.8171 125.3 4 311.9286_15.8 208053.7396 138174.1387 111097.942 165632.1718 221862.7354 250870.6887 315017.1005 271072.2185 280231.1311 291935.6732 290567.6413 298252.2592 255864.8761 299973.5865 206678.6127 0 250336.3113 251365.7215 298928.2128 257075.5295 0 292413.4524 352199.5446 334045.8703 353460.1851 384896.2177 329699.9017 328442.0025 350088.4797 319397.7375 323353.001 265714.5771 372504.9184 353599.1812 398857.1095 413088.5763 387589.5508 0 232633.4877 240835.7132 217149.4429 236167.4089 221557.9758 207563.2218 246446.6759 0 221395.9211 0 180476.7052 172631.4951 169455.0024 236682.9709 328491.3216 304227.8424 279191.0104 277180.6412 337207.15 302613.9751 319039.4523 337641.7101 335114.6945 319024.7763 0 0 0 0 307279.9619 297603.2258 267939.709 256708.3073 251570.6972 283933.3622 387026.5951 406727.0686 321739.098 295291.8734 220067.9489 0 0 243736.4264 296016.4719 242647.663 207844.0487 0 237413.0418 253056.7088 268269.0493 306762.0717 305659.1297 310375.8607 337996.6713 363828.4972 336339.5222 272718.1291 269681.4319 274853.369 279429.3095 306691.1988 272577.1862 282303.9924 348328.4365 381651.3565 318858.5837 301663.4665 309146.6414 328729.4877 324450.3205 0 171004.9772 260631.9349 238429.3168 252885.5441 258913.0838 0 251033.1238 0 303971.0953 305195.7199 301300.1254 275369.1322 261440.3688 417397.9267 357907.429 330380.6252 254413.0218 0 264783.1069 237182.8091 0 220983.5768 204662.9555 241004.9096 246461.2194 244549.5497 205190.213 275660.6308 305956.6718 292909.8363 163687.5766 305230.196 367078.0756 348071.6204 306200.6883 293065.0821 268869.0426 291406.3081 286738.1092 311415.2851 386912.3407 367736.039 295660.5026 289247.2631 363388.7533 416043.6537 348756.4493 332551.4071 348505.6535 301673.8569 297366.5358 334947.4875 324244.5162 329861.8142 338050.2472 217188.7176 312885.958 0 347951.2945 291112.1975 111198.801 345009.9486 159121.1283 157477.7941 0 212169.4526 212307.6534 0 199538.9675 0 0 208542.2474 0 0 0 0 0 230463.6616 247169.0987 226678.9911 210660.6099 205690.6424 172239.0856 C16181 beta-23456-Pentachlorocyclohexanol M+ACN+H Unique NA 311.9286 15.8 4 311.9847_93.5 1090246.878 1950458.718 449649.298 1163266.914 0 0 271862.6259 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393378.9263 542078.0433 0 0 443658.0057 0 0 0 0 366367.4839 0 356904.0992 0 0 0 0 500169.6094 0 0 0 0 379584.7471 0 0 3671242.413 1595774.164 2121809.048 2046835.359 5308377.347 5641556.309 649099.7488 769986.1396 661945.8792 654955.8035 865834.2473 551002.5095 660102.1349 491277.0152 666049.195 841313.04 0 309762.759 517172.7575 391127.0345 514579.6967 617631.8017 504018.3515 0 530380.5454 611023.4756 690575.5239 663143.919 560615.1931 619425.9066 569280.791 422534.3114 0 452438.4247 0 505779.5606 678088.4903 0 646383.5747 0 472993.8091 572407.2769 648791.4732 523079.2394 602792.8123 600490.4958 318876.6862 0 2856858.387 3229955.791 3302273.113 5629860.168 925506.8027 2503991.279 563020.4064 581871.1623 573532.5959 463644.7462 438777.8443 638810.9942 473841.5454 576384.9511 0 0 382496.2291 548639.741 0 686096.3206 0 0 546894.2182 674962.2484 626673.4071 660168.0657 570072.1996 636545.4233 830755.2207 647801.5981 440433.8911 1615401.064 635048.5548 974289.492 0 0 1361733.749 525528.2486 650782.9766 664068.4266 387215.9625 701043.7495 763333.3541 689722.8159 992022.5399 967135.8642 347571.6854 456468.8731 0 2198148.357 6213872.73 3127999.133 716949.0393 1311674.677 543709.8252 550347.7697 740716.1439 557222.6911 520568.9614 543631.6098 675127.3992 614466.2212 501185.4125 0 505312.6962 525619.6783 767567.0566 914179.3854 480340.7647 535456.8116 0 0 678254.977 478592.9625 515813.624 805202.6219 0 0 0 689753.4093 371460.7344 0 724796.0842 0 872670.0887 661235.1112 0 0 594571.0352 0 0 0 569753.3329 1394728.235 2054437.614 4687763.539 0 - - - - - 311.9847 93.5 4 312.0039_69.3 802452.082 5184455.802 2547101.177 2268374.576 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 65563.64727 0 1411623.736 1694257.607 3511209.553 3034503.292 2601791.194 1802289.435 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1540746.651 687675.6848 1642584.967 2162323.065 1154587.081 1052021.197 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1108557.297 1053311.403 3930038.547 747461.2415 2277901.522 1084803.52 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1738174.146 1060983.076 4217002.743 1873201.885 - - - - - 312.0039 69.3 4 312.0155_66.4 3444039.019 6687977.742 3472334.753 3469064.017 10901621.75 11075614.62 6235129.273 8330180.182 10200166.6 7765244.626 9187598.241 12224667.37 12605803.56 12749849.15 7555806.523 10957418.69 8221569.043 7431012.981 10774872.81 8963109.108 13101477.67 10264742.06 8879457.629 10340994.42 10278946.23 10765913.81 8898814.346 15167026.61 11679449.79 9441321.32 9325249.212 7901339.523 11151453.06 11754316.08 10457141.06 12841253.71 19863053.09 9192493.244 8930694.505 13525004.96 6306116.483 13226073.29 7659277.163 10779944.16 10813709.31 11466485.94 3736919.263 3954570.046 6652348.226 6661500.623 3356021.514 3650409.49 8817184.179 8265052.737 10689338.01 12612820.99 7549050.2 7662699.443 8485986.231 12810224.49 9355501.468 12144200.82 12502752.47 8670031.073 9023920.147 7213546.442 9008235.798 12730607.5 8657798.623 11738049.23 11118978.33 7374047.019 8822412.167 8587413.824 9669068.889 17944596.84 9526012.552 10791905.3 10661305.5 10359962.43 9208257.726 7895366.308 18164263.74 13582192.92 14748385.18 8238284.514 9244901.466 8735737.875 7120516.799 9706077.489 11366930.74 9630780.194 11067580.52 10495317.75 3081846.238 2645278.591 5663583.227 5725568.928 3927766.325 3625373.078 8099040.586 7909589.276 17898126.18 15145944.2 10582283.39 9242200.273 11517636.45 11492103.49 11602965.53 18809467.9 12761574.17 7616804.406 13250945.57 12058636.39 10918331.34 6986560.513 9155414.611 9864645.991 9811798.059 11344106 7657994.711 8189993.18 9999247.186 10636777.1 4243852.206 10448119.41 8438581.373 12164230.07 11585082.12 9498243.241 9428203.653 10615049.72 10439153.87 6723509.901 13473233.5 8307982.379 9346782.023 9530224.305 9213235.49 10182948.64 10179140.9 9994791.661 3521723.678 3561686.538 5879816.668 5591233.868 4568029.071 4071289.003 8013409.399 8436176.072 15174693.65 9167285.249 8770641.579 7967545.907 10240159.89 9794635.968 11358911.45 11168727.32 9696232.849 10658753.43 7593490.697 12060567.78 8061703.414 9841795.426 7385281.839 12778707.9 11587676.56 7994319.913 7957433.214 10177938.78 9829708.919 8359915.105 9164449.024 10285604.26 12992148.61 10558989.92 9323443.738 11649219.83 7769748.734 11362143.31 15805580.93 11509928.02 10599725.25 16362647.83 11576275.62 11791132.09 11363923.16 3926832.459 3958720.529 6186981.751 5473357.371 C11100 Flurochloridone;Raiser M+H Unique NA 312.0155 66.4 3 312.1151_32.6 10486870.32 419006.4771 847036.9138 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 708161.4534 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76987.00472 1037049.829 1680181.259 3620294.673 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4587288.144 2476485.004 1556646.872 3312289.559 207218.4007 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 849591.5645 3017400.063 660816.7506 607424.5707 451864.1554 0 0 0 0 1182429.425 0 0 461355.8103 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2086111.688 5088414.344 1835833.818 448882.2868 C07065;C11569;C13785;C18974 Lamivudine;3TC;23-Dideoxy-3-thiacytidine;22-(1-Phenyl-1H-124-triazole-35-diyl)bis-phenol;TRAM-3;(2-Chlorophenyl)diphenylmethanol;Cyanthoate M+2ACN+H;M+H-H2O;M+NH4;M+NH4 Multiple InChIKey=JTEGQNOMFQHVDC-NKWVEPMBSA-N;NA;NA;NA 312.1151 32.6 4;4;4;4 312.1296_43.1 5750616.588 0 0 0 1942625.208 1463218.731 782510.4009 1124689.691 11149643.78 1678610.069 0 1491742.773 3799928.207 2328239.78 1394562.346 1788994.787 1020843.179 1194302.426 1112071.551 2180468.118 0 1675286.979 698041.1606 1241642.469 1114161.139 1258768.687 4444752.286 0 317072.9945 2252522.729 1231215.673 1328448.098 2910865.817 1118601.546 3119882.529 3202027.696 0 0 725956.911 1508479.013 1131262.23 334011.998 546151.2754 744597.7636 1068295.924 1141521.092 0 0 0 2459047.14 0 0 960806.508 1166462.767 1497605.119 1089261.263 1181818.185 9857889.535 1481224.918 1514675.057 1235041.874 1298665.836 0 685525.6087 0 1471150.008 2263976.384 851683.4621 4742891.974 1287295.838 1237278.192 1328890.566 1046825.46 1118027.392 1618339.973 2506262.542 1938210.544 1192826.301 0 2073524.759 1662080.271 1596770.84 1327707.251 0 1509501.619 1820251.79 2116322.722 1865619.18 1946212.925 1630272.44 1202744.339 1488209.986 1140951.927 1142439.578 0 0 0 0 0 0 1069660.212 1155766.129 855732.6474 3205687.155 3577219.611 1208795.547 1373464.76 0 0 11596891.26 3706855.561 488978.7677 1432598.477 1717849.264 1667351.841 0 1360388.909 1925166.082 1946543.858 0 912457.7383 975322.8662 0 783891.7174 423381.9058 0 1664353.787 3915521.356 2366498.99 1951600.503 698257.4895 811767.3974 4259557.784 2155934.688 2715108.869 0 1545554.694 762074.3183 508662.9177 1158424.919 1425647.242 1057416.855 0 0 0 0 0 0 1729317.593 944411.4186 826345.2234 1662298.639 1647424.236 1462118.548 2438989.581 672680.2034 3332182.206 709138.8957 1493302.003 1488291.104 1796125.999 2543488.465 0 1533306.977 0 4618916.007 4005420.476 983143.8804 1014205.156 1607083.845 1180764.347 2034717.349 1472725.503 1589661.729 2735251.227 4734200.504 0 0 1540487.908 870697.9457 0 655830.5643 0 3875481.346 1548161.4 1418438.966 1470056.379 0 0 0 0 C04583;C05643;C07423;C08570;C18865;C19843 6-Hydroxyl-16-dihydropurine ribonucleoside;(6R)-16-Dihydroinosine;6-Hydroxymelatonin;Pentobarbital sodium;Tuliposide B;Imazethapyr;L-Asp(4-L-Arg) M+ACN+H;M+ACN+Na;M+ACN+Na;M+NH4;M+Na;M+Na Multiple NA;InChIKey=OMYMRCXOJJZYKE-UHFFFAOYSA-N;NA;NA;NA;NA 312.1296 43.1 4;4;4;4;4;4 312.1556_22.6 17869938.36 31026779.61 15341859.86 14136488.9 2236370.87 2121140.444 0 1720595.482 0 2028221.519 0 2333961.758 0 0 1709717.599 1779951.945 0 1728334.54 0 1626945.921 0 0 0 2026861.648 1265207.588 1398909.862 0 0 719725.7256 0 0 2322950.759 0 0 0 3914066.663 6463570.46 0 1238097.541 1563610.836 1459744.749 1429675.95 1228289.616 1412334.084 0 1357386.757 13837649.83 13495302.76 32523366.69 26586551.86 18285904.1 19049914.04 1929609.801 1648111.01 1155149.795 1343882.396 660728.8918 0 676036.3023 1783119.409 646531.6483 1396884.979 0 1861121.124 0 206884.277 240503.7995 909841.7217 12150300.3 636936.1551 1505597.17 913192.6928 242810.9879 252358.4625 238742.6075 2732576.4 1288666.748 2025774.407 0 1389685.633 1004769.706 1910642.263 904463.6388 0 1155672.452 256352.8062 1344633.093 214326.5856 1734110.213 216555.7199 233194.6421 1455714.456 1468410.497 249260.402 20563949.59 19642577.17 28384433.95 28865317.87 17775635.24 18062922.55 1383971.256 0 0 0 0 0 2570080.523 1926134.745 2519091.285 10835226.98 0 0 1943461.26 3135884.31 0 0 0 1409298.519 0 1949282.23 0 1099071.623 0 2562072.753 0 0 2489055.07 0 2906554.769 6060448.137 0 0 3087961.528 2117582.019 0 0 0 893007.6632 1208211.621 1555820.951 2449536.905 0 17502725.03 17352134.77 33042698.06 28936970.07 14279501.29 14707690.82 711465.0013 696623.6924 1260606.513 426231.1918 1069094.228 786790.0871 1440161.525 925881.6865 397421.1983 417522.8598 1539916.351 2238643.38 926252.3532 1970646.975 0 0 0 1224897.601 762770.8832 470055.9912 445630.2998 1364278.259 1010870.583 933328.6614 1559461.078 440455.6054 436619.672 2161844.66 0 1343567.333 837754.5818 668011.3359 0 2041481.075 2024242.269 443757.9656 1294950.187 858921.8323 1072458.573 14973473.5 14807152.85 29192287.8 24623654.05 C16985 Leonurine;Norboldine M+H Unique NA 312.1556 22.6 3 312.1786_33.6 0 0 0 0 0 0 5036714.788 474526.584 0 0 0 0 0 0 1728023.288 0 0 765876.2287 0 0 0 0 0 0 0 0 1129469.465 0 0 0 598217.7913 662463.2713 1346950.674 1589518.248 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1431709.438 0 0 948922.4696 0 0 0 0 4142158.524 0 0 645507.5314 0 2567240.301 2714138.702 2040066.664 0 3033267.124 1165424.802 0 848838.8941 1704531.829 445135.4092 994111.0934 0 0 0 0 0 0 0 0 0 0 0 0 1245130.683 1292898.458 1012157.038 0 0 0 0 0 0 1447971.302 0 0 0 0 1130544.551 0 3299115.685 0 0 0 0 1828158.842 0 0 0 0 8071250.62 0 0 0 0 0 1962215.088 1037946.732 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1501987.953 911489.5219 2078459.245 0 679055.9885 0 0 0 0 0 0 0 3391790.611 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215477.113 0 0 0 0 0 1531024.486 0 0 0 0 0 0 C10301 Europine;9-Lasiocarpylheliotridine M+H-H2O Unique NA 312.1786 33.6 4 312.2015_31.8 0 0 885016.6256 0 0 0 1088979.676 1387700.025 7039208.245 2202014.944 2758691.091 1603943.325 2302063.41 902052.2523 1490430.684 1476558.713 917386.7198 1190093.238 1328413.204 979981.3996 1199657.872 1987897.59 0 3671240.413 0 0 1449967.284 2443878.701 1547147.544 0 1541650.803 1926573.358 0 2531983.056 0 0 2064249.884 1884231.841 969861.637 2941438.836 1606325.261 1865205.753 1890049.072 1469698.853 0 0 0 0 0 0 0 0 0 0 405857.5551 608093.7341 0 1732199.842 0 2390337.067 1364783.655 1336479.065 1609169.786 1390877.311 2178377.353 2873595.782 2691729.649 1225063.846 3666360.849 2046463.655 3171961.483 3775313.348 0 0 1987008.633 2493639.605 3269827.389 1421761.445 1525566.467 2518522.219 537662.4117 2810559.15 3184631.357 3377248.851 2729504.174 0 1057884.782 1373524.351 720400.0022 2437846.011 899540.7445 3233419.188 0 0 0 0 0 0 0 0 0 0 1899664.896 1564929.107 956486.1865 1384390.315 2388815.447 3281563.733 4270000.046 1333710.048 2374658.928 1539559.92 2508801.07 2957716.531 2052954.909 2231044.401 1853048.649 3119697.322 7347130.274 1631070.463 0 0 0 1461453.253 1436284.233 0 1167380.017 3253556.811 2122473.446 0 1127563.958 1242215.086 2691224.221 1428725.535 1192714.193 1203242.956 1643546.091 1248977.147 1670128.746 2184068.879 0 0 0 0 0 0 0 0 0 0 2602288.213 927672.3225 197262.2951 787741.2289 1656018.821 848532.7616 0 0 4642302.509 1016766.789 3591428.28 2922559.493 0 0 2350953.252 2988213.702 3641664.54 0 0 2724533.637 1608497.74 1490086.328 3130572.565 3552439.706 5236599.487 2636536.213 4062312.912 2041697.1 1760360.669 1726781.79 1553628.732 1440554.505 3849339.107 1374483.269 923355.5372 0 0 0 0 0 0 - - - - - 312.2015 31.8 4 312.2097_30.9 0 0 0 0 0 0 0 0 0 0 788688.5509 1914870.63 913031.8649 847476.2067 0 995006.3618 0 0 733500.5446 1252668.271 0 0 0 1436026.761 0 0 1718163.951 703185.6386 0 0 1301582.047 1871316.332 0 0 0 0 0 0 821762.1177 0 0 0 2212893.571 2007211.416 0 0 0 0 0 0 0 0 0 0 1512290.659 325614.5511 0 1511068.407 0 0 449663.1553 762438.1202 1348205.265 0 1816531.42 569290.9538 1134565.679 1186712.155 1219022.584 730969.1299 2453158.9 1168426.157 0 0 861066.0721 1117112.769 1325412.434 1537001.341 0 1343635.125 1348516.751 1987601.939 1072173.381 0 1815329.753 0 952817.6466 0 1190530.574 0 1610351.567 2109172.833 0 0 0 0 0 0 0 0 0 0 1147350.276 1259693.955 0 805093.9794 0 1648230.173 1430623.886 0 0 0 760700.2309 870542.6407 780292.9024 2982817.551 899767.0247 1412504.813 0 1497729.778 0 0 0 1715909.317 1462464.667 0 879090.4942 0 3498700.634 1029066.534 0 1179121.956 2904449.614 1367228.053 0 0 0 0 1056367.803 1229679.451 0 0 0 0 0 0 0 0 0 0 1237978.168 2303300.257 1290560.08 2268973.43 895119.653 1089300.716 0 0 0 1716838.774 770849.8388 1010323.817 0 0 0 953297.5287 0 0 0 1301350.368 1215398.541 1190046.94 0 0 1400039.668 3305833.074 0 1486464.684 0 0 0 0 1402372.691 0 831304.3326 0 0 0 0 0 0 C11707 Pronethalol;Pronetalol M+2ACN+H Unique NA 312.2097 30.9 4 312.2169_21.3 10460211.26 16269251.25 13151124.71 11572594.28 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10624602.95 10372398.85 13809262.34 16938825.75 16147265.54 17086069.11 0 0 0 0 0 0 4347231.708 0 0 0 0 0 0 0 0 2720915.534 3789770.824 0 3290085.267 0 1924077.981 1932743.088 2664134.47 3030462.825 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1935898.339 18788674.94 17110086.66 15553159.46 12383054.72 17853875.59 14193425.45 2028783.128 1750936.717 2096137.444 1736496.156 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1766332.886 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1746447.922 0 0 0 1750150.713 0 20300248.92 15343290.8 10415590.16 10490538.21 13503868.55 12324909.85 1401646.294 1502989.287 0 0 1404113.44 1537384.803 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1403452.828 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13207186.3 18490525.58 9048421.461 18625740.26 C09709;C10342;C10462;C16506 Phytuberin;Embelin;6-Gingerol;(S)-()-6Gingerol;6-Gingerol;(10S)-Juvenile hormone III acid diol M+NH4;M+NH4;M+NH4;M+ACN+H Multiple InChIKey=YARAJYKHRCCDLG-UHFFFAOYNA-N;NA;InChIKey=NLDDIKRKFXEWBK-UHFFFAOYSA-N;NA 312.2169 21.3 4;4;4;4 312.238_18.9 10481895.41 18762817.41 16627245.71 14760877.57 681622.8034 718018.2392 802412.0418 1565406.242 2520306.267 1545950.537 3062841.121 2552490.228 713759.0282 1504866.774 1973598.456 1127116.8 1613164.162 747083.089 677474.0917 669626.2425 2579952.901 1556113.946 637309.4302 4749703.609 639326.2001 635042.3636 1395770.002 2748188.136 1306698.986 654476.8528 707588.7478 1280273.112 1099339.172 1413896.433 658087.5908 689154.4351 1250585.299 1384688.881 706732.5361 1042954.982 2607885.607 2677633.77 676687.0841 1119117.156 760815.941 758627.0447 12758161.88 13284198.75 15083541.31 0 18328282.97 16829823.57 650154.0133 641114.0739 981900.5328 683269.0148 648045.8944 1590696.38 648801.7016 688551.0542 2454515.119 1509210.892 3532349.413 3522970.906 864079.154 3365990.808 4858519.407 765929.5069 3921370.148 3004790.51 1776077.764 4689916.474 683952.0203 683697.6056 1970309.254 5271273.115 3482783.178 1507085.16 4784995.532 782266.0583 755307.8912 867058.9366 773411.6459 1441097.438 1570443.018 638712.3996 1242163.583 1712096.395 762083.1489 1183538.62 769876.0652 810558.141 710571.2288 688604.2856 19104316.72 12227319.41 20040576.7 0 22165493.31 14169941.4 0 0 3358526.634 0 5131724.368 4993347.627 5072983.886 4054878.286 5315170.702 4032343.93 0 1958462.606 3476732.991 4507767.133 6078035.239 0 0 7060891.047 0 3267368.152 0 0 0 0 3176695.322 0 3703624.21 0 0 0 3530293.558 2971224.72 0 4376372.236 3480068.047 0 0 3589907.595 4876310.047 5426734.467 0 0 21884687.96 0 9956018.765 12759591.96 14889719.94 9832543.902 0 0 1658405.191 2260260.178 1879751.415 0 2773346.402 0 0 0 5189323.35 0 3592342.997 1432597.307 3980979.036 3397518.966 9182000.004 2499997.367 7222683.813 0 0 0 906776.7881 0 6493114.913 4983766.387 6376920.697 3176211.402 4816581.039 3339089.042 3903010.042 4047409.604 0 2386831.314 3875948.333 2632646.477 1322763.538 0 0 9710722.913 15812849.14 10496832.4 21160606.94 - - - - - 312.238 18.9 4 312.2533_11.8 0 13043546.63 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11946477.88 14406004.39 0 0 328812.874 353873.332 481614.2584 301459.7013 342378.8295 0 262844.1261 256925.0469 0 0 0 0 0 0 0 0 0 462787.9858 0 0 329987.1203 337662.2821 0 0 0 0 0 0 0 0 0 0 0 320841.6393 0 0 0 0 0 0 331888.3315 330337.6495 0 0 13406096.87 12539620.28 0 0 98993.55854 90812.13669 20252.44735 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 37711.54271 0 115518.7723 89951.57533 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11116.84765 0 0 0 80383.41161 60005.46057 0 0 11006151.18 7128058.435 0 0 318007.2855 269546.3969 0 0 0 0 0 0 304137.1992 303235.8673 0 0 0 0 0 0 0 0 0 322091.1861 324471.8278 0 0 0 0 0 0 0 0 0 0 0 0 17616580.41 0 0 0 302186.0048 303480.5738 0 0 8275048.701 0 - - - - - 312.2533 11.8 4 312.3262_12.4 3582883.712 0 0 0 2655078.683 2637455.881 0 0 0 0 0 0 0 0 0 23946.85614 0 0 0 0 0 0 0 0 2839041.416 2788390.224 0 0 25285.81862 26656.91621 0 0 0 0 0 0 0 16944545.17 0 0 0 4819926.427 21691.88102 3931161.108 3015832.721 3102944.16 0 0 0 3030774.177 137644.8645 158094.7715 1266680.395 1309557.726 17136003.73 592104.1283 801010.6191 236930.8444 193927.4596 142138.0276 190478.5633 171292.7184 137832.6662 202359.179 71321.7583 111678.6431 107769.0409 71849.65058 120747.5126 110537.436 113352.5416 1364964.34 1417519.055 1282583.39 120203.9435 123859.1976 186849.8638 4957848.141 234185.4846 174090.5475 144565.3723 175013.5591 120748.7923 144627.1197 117421.1513 0 108760.5186 1093407.273 4816496.825 103779.1351 137592.0753 2011339.321 1367115.261 1303807.539 139931.118 148732.202 2958928.358 2473279.243 849418.0985 809203.584 1709794.269 2144460.764 741440.2855 757964.4503 777242.0347 533493.2815 617587.4584 639525.4662 782486.2962 1219495.933 996470.7654 1238033.194 1137825.13 850459.2923 1114129.31 1136554.181 903968.6296 723916.8665 597917.8308 488180.3821 888996.2265 1010617.143 729111.8947 364991.2933 530249.352 427172.9908 685970.7322 963426.0828 940917.3331 962718.5816 1154887.215 1140979.71 893946.9115 742213.4312 855566.7945 878848.6899 1232291.129 560845.1323 839617.0186 2963429.879 1802518.866 1208635.425 1202322.618 1153071.052 790549.6218 10309345.98 393603.9367 356682.7545 395745.4446 348741.0876 374277.6502 384051.3026 382915.2588 878891.9675 353720.2869 419772.6021 428201.2831 485400.5332 421622.9655 369290.9547 356963.2591 269978.2846 1170693.697 369719.4497 295606.4949 301743.5013 228898.8628 571885.4356 388261.2905 356705.485 352599.4773 269094.2114 270476.9058 290360.8162 410709.4002 261253.8647 258609.1411 247521.9532 173558.6814 231441.057 298123.5405 0 235344.1825 243051.2895 2852796.394 408843.5607 283386.8904 293378.1757 196891.3481 7603590.663 10266632.38 - - - - - 312.3262 12.4 4 312.7823_57.5 196232365.3 143269376.9 139151768.1 138646312.5 294010596.6 285944242.1 227120994.3 256372088.7 265288751.8 306884293.8 297550852.7 290574113.6 250052921 280903844.8 241512344.3 310254135.9 255936967.1 226739286.2 302443270.2 240030678.3 244587765.1 344813026 183497305.3 263373195.9 283622047 292406114 234296550 247814171.6 306920444.7 300937893.7 269225578 263512338.9 268302731.1 298340387.9 283252128.4 260317726.5 272088176.8 288858230.3 235178937.5 259398985.9 279307500.2 312805644 318016774.8 317173026.7 277991081 285501791 130286643.2 131414275.6 122444115.5 132132573 142790693.3 143808378.3 206940580.3 201740993.8 282670793.1 252257359 250029428.4 259871093.6 272345247.7 284657167.8 263622770.9 285301955.1 347049983.4 298744693 279223045.7 247867623.7 260364789.6 262369860.8 273904292 270069918.8 273953546.1 285251997.9 179283532.8 180650131.8 282427895.3 323000194 289714200 243941377.2 273111345 275473892 279669816.4 282910312.7 295854273.7 318109506.8 283444739 299328202.2 276448245.7 285110541.7 266282271.1 310536292.2 254265375.7 268237568.9 256087847.7 256299251.5 127028967 122850151.2 111484839.5 124192634.8 145801450.5 143226972.1 180255808.5 176688885.5 296805291.6 266292465.6 276360964.4 272242371.3 273954491.6 315438527.6 309245862.9 243012971 275676674.5 231524661.1 324481037.9 283933688.3 250236602.1 273029819.3 265781013.3 273426779.8 273576163.4 283013678.5 175716572.6 178805826.4 277924239.2 281901439.5 278324556.9 280589437.4 276166325.6 287039091.2 340490214 283292452.4 300770631.3 271838154.1 295478609.4 262193133.9 316987258.5 265938818.5 267476662 268455236.2 307897475.1 282962509.1 232428074.8 235444551.1 137963119.6 136378627.7 126811631.2 140718131.5 165111391.9 164508105.7 187412934.2 192893497.4 295614645.6 237690208.8 228559154.8 238293280 269556900.1 275899382.8 278086349.7 271168201.1 252838358.1 260482103.6 314886952.8 333332670.1 287828945.8 273041890.6 273064370.1 265560097.3 273968200.4 190505840.7 187999767.4 306158029.6 288893972.3 272380744.9 210406677.7 266781709.9 306479326.7 364782562.9 286726150.9 250550037.7 274079955.3 274692537.2 276649745.4 277027430.3 290581667.6 276253344.7 297333079.5 241639257.9 242333363.4 163099432.6 162843295.5 145591471.9 251902660.8 - - - - - 312.7823 57.5 4 312.8725_71.7 0 0 0 0 0 0 0 448123.6359 0 0 559491.9241 0 0 0 382758.8956 693305.361 971408.5246 550887.8647 650400.695 1298219.359 0 0 0 0 0 0 0 762513.8952 0 0 0 0 1642496.167 0 0 0 0 0 0 0 0 0 597291.3181 0 0 0 0 0 0 0 0 0 0 0 0 457292.8091 1009688.167 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 827418.5829 0 0 0 0 0 0 375206.9185 351301.1796 0 398559.3843 0 0 0 2362743.411 0 0 0 0 0 0 722266.4308 413531.4305 0 0 0 559134.1588 860705.9976 1121783.603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147501.9492 0 0 0 0 0 0 0 1037139.49 0 0 0 322203.532 0 0 567503.1653 0 0 1817842.909 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 312.8725 71.7 4 312.9425_187.2 1899255.084 3761255.335 4262261.894 0 664325.3714 0 556763.8516 1967213.74 1512772.02 822015.9531 578516.547 0 549761.9737 1737456.599 0 1352656.45 957916.929 2063563.725 605108.8693 1799791.157 0 0 0 1717990.354 795057.0208 456663.5946 1071482.873 0 817263.4897 0 1175338.639 1117515.629 1235713.579 0 0 0 668687.2829 957277.4813 895831.3914 676458.2938 1422650.29 1554117.903 1911607.973 1884335.177 0 1093860.676 0 1315798.672 0 0 0 0 2943739.791 506785.0657 780384.742 1438350.595 1001397.39 2009066.366 0 0 0 322066.0084 1841057.127 1974845.686 0 1656123.912 540890.4937 3708339.238 1966456.774 1786588.785 0 1198332.071 0 0 0 0 757020.3586 0 0 955008.4958 0 1888467.109 601364.7175 1013421.416 0 1063359.761 1427642.41 0 0 0 0 0 0 0 0 0 1821922.265 0 450982.1977 0 0 0 2094094.995 430746.3005 230160.0477 2319718.566 3079853.295 1796415.884 0 0 0 2330544.787 2556430.802 707631.2098 0 0 1421378.56 0 0 0 0 1537424.437 0 0 2037704.588 1345742.533 0 0 3044310.883 0 0 1234674.941 1414000.515 0 1102782.175 0 0 2287132.316 0 0 0 0 0 0 0 0 0 0 0 0 628779.6986 0 0 787642.5256 2098448.39 0 0 2327341.863 323456.4635 0 0 837300.5666 0 0 0 0 0 0 0 0 0 0 0 0 0 1574217.446 0 0 1372606.99 0 0 0 1072629.347 0 1433274.049 0 0 0 0 2338065.292 170259.6944 - - - - - 312.9425 187.2 4 312.9524_88.1 0 0 0 0 0 0 285350.866 330927.6998 0 290199.3067 464439.6919 0 0 267415.9741 485589.2518 0 402096.9158 252367.6399 239871.6517 331342.5832 0 421160.7604 230659.4788 0 150001.2751 0 301723.8441 444962.9976 351893.771 0 234765.6037 279190.2098 358814.8207 753454.7531 109188.8206 0 313429.8365 0 258913.3511 276423.4169 0 374188.1017 0 0 0 0 0 0 0 0 0 0 197090.0006 191234.858 327779.4335 290390.1877 250042.9878 206815.6855 336394.9383 356249.7593 274317.9984 317950.9567 0 795381.1794 282321.9878 239956.7045 352143.0437 310657.0031 438226.9911 402431.0198 455776.8484 672633.3167 228688.5899 273841.7936 293666.3007 393577.2749 362307.5921 473337.729 443953.0238 387899.7446 416398.7309 321620.8757 433174.2041 320996.5458 325912.6444 0 429314.1339 239464.6537 367323.4511 221220.331 391420.8495 293423.789 249757.0719 260980.1289 0 0 0 0 0 0 294597.6919 320000.5929 501279.8162 508509.778 256400.8008 317728.6458 363761.9521 331752.9076 319930.6936 0 341982.3847 389192.1094 461645.5932 451166.8526 440868.7951 0 367193.1725 321016.5507 480348.9319 682835.1198 307519.8308 246565.4415 540662.5776 418338.3598 95083.76302 395063.8705 349786.9275 376357.4546 774246.4813 0 307431.2477 299500.9741 368557.5277 338620.8437 0 267158.9188 494843.8051 267486.4344 272966.9353 302698.5374 271625.6601 211289.374 0 68584.0145 0 0 0 0 363836.3327 379635.0595 366700.9177 347034.6934 275712.1817 421722.5139 364470.5143 734294.5318 0 0 369812.7881 353583.0697 0 323951.4474 0 0 0 0 369202.1923 198107.9167 388413.6926 209680.0842 243623.6731 308644.0685 215293.0827 306117.157 280165.6636 488934.9306 275961.2251 278228.399 0 308836.1249 688030.1803 304344.8471 227172.1596 358239.8881 220543.7964 184109.7736 200120.1873 246419.1119 79225.88132 0 349441.6246 C11702 Tienilic acid;Ticrynafen M+H-H2O Unique NA 312.9524 88.1 4 313.0173_91.2 2449398.584 532498.7188 0 773398.7875 690244.7574 1730621.595 1124770.191 900137.9062 773108.063 856998.993 1021883.555 0 867485.821 1288673.735 1149493.426 1095333.695 738860.5453 595271.0567 1026522.074 1206062.788 0 1839888.541 1002944.686 686392.8708 2369658.222 1054288.396 1057027.118 1132607.817 1461515.281 1021249.531 1002182.209 946068.6842 716415.647 767695.699 1418644.357 413319.8581 1182199.507 1052480.675 935567.9309 1092257.926 1441483.993 1350374.399 1686031.901 1364822.81 2651280.752 1551564.853 939518.9992 887779.1306 779292.5661 590738.9442 607773.7333 621248.6952 641223.1179 687795.0437 712593.9855 909720.4091 671421.096 735601.4899 1000983.566 616743.0729 846334.9524 1498058.217 3179887.762 1716506.727 1632647.759 909603.9133 561755.7912 674107.6236 927554.745 623822.0794 712184.993 787292.9458 889988.1971 875900.5845 1459709.722 1599964.398 1010696.718 703805.2563 2150513.142 1706532.087 1216914.425 1639315.678 2511798.931 1540111.949 2114736.775 669676.1731 1219962.593 800614.5356 1295576.338 1867858.676 839165.0122 545225.1189 1980283.842 1857791.845 987964.5298 1048175.266 804958.4047 566223.5706 1320330.767 1190941.807 498991.6401 443875.8887 1695511.759 494159.2882 444082.0551 941822.0927 1311393.71 2043587.055 2615437.447 0 946516.7115 798793.6599 2842093.677 1701225.083 443853.7994 1524902.495 804728.7426 880296.5559 992670.7176 1462811.733 475667.1073 460931.401 471353.2035 1220593.398 0 1245708.894 1599626.152 970781.1209 1593991.223 890904.1681 1882701.399 728459.2702 1372713.08 807766.6664 2111803.041 885966.1343 1109659.803 1238397.78 2359371.742 1360804.8 1599496.215 1730816.037 904703.0296 1221072.865 757820.2364 772866.3415 1152317.611 1299745.919 697237.262 724783.8483 1376554.252 822679.2834 745135.8374 767708.816 1032148.833 1174223.119 1601141.959 559004.8458 597368.4836 712821.0836 2735574.237 2464499.483 1791770.272 1006121.385 935520.1384 837578.5841 736357.5345 662133.2742 663690.147 2040182.884 907897.8049 468034.5598 320140.0288 1163718.839 1210503.007 1493281.699 902270.4224 512938.461 2054089.085 987153.8109 822694.0974 867014.6605 1407102.78 1064699.493 1703942.242 1727255.085 1602666.967 1369801.841 1402617.477 794069.9987 3459821.403 C06560;C12119;C20450 Deisopropyldeethylatrazine;Phenazine-16-dicarboxylic acid;Phenazine-16-dicarboxylate;25-Furandicarboxylate;Furan-25-dicarboxylate 2M+Na;M+2Na-H;2M+H Multiple NA;NA;NA 313.0173 91.2 4;4;4 313.0341_199.1 950436.076 783918.4845 4385292.408 2472549.332 1026933.298 1199160.298 567238.4332 0 1241936.059 1641052.829 999401.2166 0 468661.6294 705268.6226 0 1028881.514 0 422600.6218 1496143.198 738120.7977 0 902928.2952 0 0 516271.5477 1272397.174 330031.7366 1596858.179 367837.5035 707262.614 727337.767 553114.2404 1300977.767 839524.4977 462470.4598 287813.6319 418516.1676 0 434396.8263 806804.5794 627463.4448 945266.2809 2444843.245 1665323.669 1917078.914 1271309.596 6081007.42 3080156.073 454438.1322 630497.6727 4491868.14 3212445.942 813126.0326 748467.5487 769196.0945 0 517913.6884 0 1324293.78 381808.2417 0 0 1108830.876 0 1487822.001 0 346412.0488 1071195.556 675068.568 0 843014.8435 525011.0688 153501.9532 0 761927.9193 554893.6145 0 166240.464 0 793184.1779 1255387.491 1779666.12 765639.6409 1167624.589 1004167.737 1376172.348 1437193.203 1319356.258 717831.8172 0 683401.0097 1929285.327 513966.6132 1128489.98 2770908.523 3425269.835 0 281816.0354 4917456.243 2578591.768 410777.3768 716102.6992 3129653.58 556500.2053 529013.2672 1648446.157 0 1246941.433 560091.0706 0 1929475.798 446435.713 814439.7255 312126.4257 736115.6836 0 523737.1609 657007.0168 764156.3865 1985339.065 460059.4492 752983.4337 929902.6761 493941.6223 678804.0219 1689962.427 615262.3192 483465.3654 1660258.559 0 697468.5142 588590.1262 1051337.306 154213.6628 490812.8513 776576.4326 422362.6599 662822.2954 668781.6276 741699.3538 470736.2587 241211.794 2334151.012 5158487.977 0 0 4177556.89 4648290.986 555515.698 383379.3127 2351309.926 0 466547.5208 637237.486 612501.9511 616628.764 1030268.766 575614.0615 612692.2908 431960.6927 735169.2886 350421.1562 356040.2217 817191.2795 806149.6892 654840.1347 1054840.382 392321.235 653903.5339 727514.3161 681722.5182 770732.4839 485297.5998 864947.1352 1169949.804 818635.8124 1352292.011 565089.5697 786322.007 860051.4145 677962.0958 1344086.644 694839.5124 497533.5314 587180.2993 1024767.517 1045493.786 5719866.345 4520480.297 426383.6853 408093.2794 C00130;C00943;C07497;C07752;C11516;C13835;C16699;C19791 IMP;Inosinic acid;Inosine monophosphate;Inosine 5-monophosphate;Inosine 5-phosphate;5-Inosinate;5-Inosinic acid;5-Inosine monophosphate;5-IMP;35-Cyclic IMP;Inosine 35-cyclic monophosphate;Malathion;Alendronic acid;Alendronate;(4-Amino-1-hydroxybutylidene)bisphosphonic acid;2-(alpha-D-Mannosyl)-3-phosphoglycerate;NS 1608;2-O-(6-Phospho-alpha-mannosyl)-D-glycerate;2-O-(6-Phospho-alpha-D-mannosyl)-D-glycerate;2-O-(alpha-D-Glucopyranosyl)-3-phospho-D-glycerate;(2R)-2-(alpha-D-Glucopyranosyloxy)-3-(phosphonooxy)propanoate M+H-2H2O;M+H-H2O;M+H-H2O;M+ACN+Na;M+H-2H2O;M+H-H2O;M+H-2H2O;M+H-2H2O Multiple InChIKey=GRSZFWQUAKGDAV-KQYNXXCUSA-N;NA;InChIKey=JXSJBGJIGXNWCI-UHFFFAOYSA-N;InChIKey=OGSPWJRAVKPPFI-UHFFFAOYSA-N;NA;NA;InChIKey=BOLXAGHGKNGVBE-MTXRGOKVSA-N;NA 313.0341 199.1 4;4;4;4;4;4;4;4 313.0356_67.5 4347619.753 11247939.27 5583118.351 4785034.936 38047.23444 0 0 0 0 0 0 0 457270.2484 0 0 53928.29914 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55089.33507 0 0 0 0 0 0 0 0 0 0 0 4264356.581 4232033.696 11247519.03 11639281.96 3291072.698 3353849.607 38906.0438 489828.1832 60353.22203 0 0 39695.70005 0 0 0 0 172446.0713 0 162220.5951 0 0 47599.12914 0 315516.9064 0 0 45112.4749 88210.92125 97218.15244 128622.2475 0 40608.95468 0 0 76866.19311 0 80607.90487 183335.1258 70311.66475 139116.6646 62906.4439 40734.26969 50669.06087 0 44933.18097 0 55171.62741 48502.65611 3374045.733 3185753.153 10529945.39 12092593.11 4677168.137 4455937.774 14876.9005 22407.68569 34252.56781 26248.38144 249058.4682 124848.3688 0 57929.89882 220158.476 0 26624.66266 13776.20758 31907.14415 244413.6004 14756.79078 0 509958.3478 81651.8018 51857.08603 38799.37731 31390.10937 53855.78673 212136.4608 282084.886 2053947.835 22547.03172 6520.361026 126894.2219 639156.0501 5318925.596 18430.92815 22069.40794 14855.78746 21096.33159 40241.63223 11273.6091 15211.89399 34181.25267 453170.3815 53389.89241 24975.96917 104810.9251 4181083.117 4229809.657 11577502.14 10917926.24 4824081.126 4582212.988 0 0 0 0 0 0 0 0 0 457048.7423 0 0 0 0 0 1061802.969 931686.4255 0 0 0 0 0 0 681330.9583 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4712820.761 4553837.851 10553739.04 7308381.431 C00130;C00943;C07497;C07752;C11516;C13835;C16699;C19791 IMP;Inosinic acid;Inosine monophosphate;Inosine 5-monophosphate;Inosine 5-phosphate;5-Inosinate;5-Inosinic acid;5-Inosine monophosphate;5-IMP;35-Cyclic IMP;Inosine 35-cyclic monophosphate;Malathion;Alendronic acid;Alendronate;(4-Amino-1-hydroxybutylidene)bisphosphonic acid;2-(alpha-D-Mannosyl)-3-phosphoglycerate;NS 1608;2-O-(6-Phospho-alpha-mannosyl)-D-glycerate;2-O-(6-Phospho-alpha-D-mannosyl)-D-glycerate;2-O-(alpha-D-Glucopyranosyl)-3-phospho-D-glycerate;(2R)-2-(alpha-D-Glucopyranosyloxy)-3-(phosphonooxy)propanoate M+H-2H2O;M+H-H2O;M+H-H2O;M+ACN+Na;M+H-2H2O;M+H-H2O;M+H-2H2O;M+H-2H2O Multiple InChIKey=GRSZFWQUAKGDAV-KQYNXXCUSA-N;NA;InChIKey=JXSJBGJIGXNWCI-UHFFFAOYSA-N;InChIKey=OGSPWJRAVKPPFI-UHFFFAOYSA-N;NA;NA;InChIKey=BOLXAGHGKNGVBE-MTXRGOKVSA-N;NA 313.0356 67.5 4;4;4;4;4;4;4;4 313.0502_84 0 0 0 0 1961983.631 1888333.874 65923.18158 235111.7325 1874458.878 606500.143 1030907.829 2389443.776 304184.805 769724.877 170227.6089 614774.845 155518.6973 91085.42927 409273.554 18338.38504 0 321574.8041 157895.207 753375.8532 1851798.211 1930600.412 172403.4043 833525.9454 302766.7808 1158488.592 773076.9044 910212.4651 1172649.464 568771.2155 426885.3072 1120744.97 1631558.285 253498.6233 294538.5003 1120385.287 311183.7528 907531.0435 780360.0582 553202.3388 1665293.969 1491284.77 0 0 0 0 0 0 162682.5408 189235.9345 538139.9176 79997.94964 209321.4121 282864.3875 502218.4631 633923.7217 243337.6426 629447.5098 687290.4817 305988.112 227424.7651 166206.6729 139397.298 685468.0126 966503.9801 1115465.352 318092.9364 1590607.985 197643.9326 228753.3661 2254230.486 727071.6112 946892.9457 335780.6525 0 1936084.161 587600.7024 548599.4907 1100623.232 2626659.727 207568.1271 924527.3194 1144385.375 795928.4274 434868.7962 1496758.143 409969.9671 1780765.834 1686731.323 1588333.956 0 0 0 0 0 0 394999.9578 402486.2066 964678.8316 637538.769 597137.687 359608.5209 616912.8137 440669.6326 513222.2206 4464045.575 786680.8757 368805.9123 1560585.186 598185.0979 669921.7156 0 621668.9649 875423.1585 658648.2359 623092.4667 382234.2081 373582.931 477232.5003 747192.988 961640.4627 937584.634 511213.0034 935767.2564 1460646.729 839667.013 1130535.88 768804.4628 1427369.558 398777.7034 1123027.104 672431.9922 623043.3804 515266.2962 412513.7962 629692.3171 936142.1616 947488.9151 0 0 0 0 0 0 49721.19855 71502.99477 758685.3838 0 187937.0422 355840.5906 878447.5836 964316.3917 610203.6689 460831.5973 289733.2924 1210591.576 1064900.605 1148621.129 994458.4979 0 0 1499939.509 251842.0685 0 0 1265029.307 1121008.374 0 53547.16794 1108857.412 729590.2003 3289372.476 963306.8109 261194.6381 937629.5353 1175002.502 783691.405 1154817.634 640019.146 1427403.106 1771508.652 942830.8562 1017704.951 0 0 0 0 C01690;C06949;C07117 Diclofenac;Diazoxide;Meclofenamate;Meclofenamic acid M+NH4;M+2ACN+H;M+NH4 Multiple InChIKey=DCOPUUMXTXDBNB-UHFFFAOYSA-N;InChIKey=GDLBFKVLRPITMI-UHFFFAOYSA-N;InChIKey=SBDNJUWAMKYJOX-UHFFFAOYSA-N 313.0502 84 4;4;4 313.0849_31.6 0 0 0 0 0 0 0 0 115033672.9 1506474.961 0 1185069.944 0 0 0 0 0 0 0 722283.7482 10205861.71 0 0 1953074.974 0 0 4307535.439 5467881.934 0 0 1100112.776 0 0 1147071.854 0 0 0 11244005.18 0 0 0 0 0 0 0 0 1039421.58 0 0 0 0 0 0 0 0 0 0 6673879.99 0 0 0 0 2700188.619 0 23226754.66 0 0 0 0 0 0 0 0 0 0 0 0 0 11819376.51 83240996.89 0 0 0 49216355.69 0 0 0 0 0 0 0 0 0 0 0 0 0 362943.3272 0 0 0 0 0 1163038.598 0 0 0 0 0 101012356.5 0 0 0 0 0 13372176.13 0 0 2101941.793 0 0 0 14820133.05 0 451010.9504 40756960.84 0 1397873.64 0 0 0 0 2033999.636 0 0 0 0 0 0 0 0 0 0 0 334892.635 0 0 14517537.13 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1895176.821 0 0 0 0 0 6818514.129 0 0 0 0 0 0 0 0 45745991.02 0 0 4577211.204 0 0 0 0 0 0 0 C17396;C17398;C18518 Epithienamycin B;Epithienamycin D;Diclocymet M+H;M+H;M+H Multiple NA;NA;NA 313.0849 31.6 3;3;3 313.1434_167.1 14686457.87 6793052.697 7594079.57 3305879.449 16297672.19 957472.2992 0 3779698.461 9518510.936 13306634.49 0 12253380.88 13105299.9 0 11296495.76 8846814.555 3997386.57 10668800.85 11778472.46 10098646.05 16950095.03 6419806.688 0 19193378.18 1248988.525 13141980.25 15502703.26 310041.5457 17464327.67 14743555.3 6383883.641 1615543.091 8304730.258 9134600.811 983836.0817 9058021.112 0 0 14613261.55 1569948.27 0 9674819.005 5399218.358 6631604.56 5620898.639 8117170.846 0 0 0 0 1194290.307 10690512.05 23907158 7934272.818 16376219.65 6929219.721 3766597.788 10049254.82 15647318.02 1184937.045 2951671.228 7073912.773 14941340.55 18908763.64 0 1100206.968 6000779.652 2854472.828 7713893.003 574933.0392 6396412.359 1547964.72 2838472.74 4933854.471 1613549.388 2010665.286 9894963.408 11652064.27 883424.1423 3863115.208 2004197.209 3466610.555 1094335.1 7982357.289 6027956.401 8207273.14 3269400.561 2949039.037 5366797.223 3938363.46 4011997.323 2921107.44 5238784.11 10181890.25 2301182.722 922167.5694 2414609.581 5313471.644 0 2936520.051 6642455.984 9116323.02 12214620.55 3928807.75 0 14019885.67 4188777.893 3657681.529 3872632.792 3737610.937 7996659.553 0 7461151.633 6745867.545 1285784.814 5993510.367 10099939.39 0 2663495.483 5698729.479 7229393.874 2432494.533 4571822.221 3016323.675 0 4493532.214 5812668.904 10541964.21 9484029.848 9574017.013 7634923.223 4902606.688 10024467.92 5599376.717 3751277.062 2260350.047 1432987.285 3747457.181 14307104.09 4317404.468 8471723.257 2457780.519 3451191.486 14264693.99 3631205.167 0 3177153.653 10989015.97 13946020.34 9435521.03 12982583.43 2813069.212 5669795.696 13091907.14 8733299.509 7691279.024 8581220.039 1269093.648 0 8215540.129 12963021 7841498.131 18199267.99 20033675.61 12568498.47 4991250.472 5844814.037 2362335.55 11632897.28 3694848.908 1673665.844 10279939.79 2256426.961 0 4138939.363 10057213.37 1985334.429 5940400.936 16739712.83 2418392.23 1286612.251 2364148.074 2080276.524 1756020.022 1706426.644 5100886.402 4238827.412 0 2078273.409 0 7236766.621 C09136;C10283;C14211;C14935 Montanin A;4-Prenyloxyresveratrol;Butylbenzyl phthalate;Butyl phenylmethyl 12-benzenedicarboxylate;m-(beta-Acetyl-alpha-ethyl-p-hydroxyphenethyl)benzoic acid M+H;M+H;M+H;M+H Multiple NA;InChIKey=FEHGVKWVMWWVQZ-SNAWJCMRSA-N;NA;NA 313.1434 167.1 3;3;3;3 313.2369_14.8 11844313.96 35994988.47 71832641.72 73119514.93 1768856.922 2186041.352 389207.794 0 0 0 7698.015901 207607.8328 1484170.581 96910.32923 257481.7112 142242.5778 2152049.524 145423.7138 43532.27719 0 862619.1778 24756.75488 2159531.886 0 1584019.367 1780665.697 881021.9969 142807.9999 208415.6392 255290.0638 386985.4418 89220.2493 176198.4662 54282.08863 19187.43226 4729284.132 32598.51962 23977.24781 9508.894736 45662.37329 44320.55707 180651.8019 514121.0784 306370.7703 1626163.405 1781694.946 68209108.83 66644584.22 36073181.13 30508490.01 74505388.99 73241112.76 2584840.203 2658992.596 1101795.76 1579212.53 1554396.561 1067507.939 982633.8393 1113071.169 1049976.745 1059953.675 1033955.651 0 820885.7424 915065.2744 867486.1814 894814.8739 883412.4239 903392.6502 890341.418 865954.509 2611369.673 2614403.569 890017.8253 893597.8912 1011899.637 1102057.716 1067777.771 1040869.236 917998.8397 1071026.711 1036969.344 958582.5079 889081.632 897965.1949 891693.3167 905226 874510.7124 888795.7062 915096.7776 896239.7093 2985027.88 2488845.469 68053886.61 68270780.05 30627080.08 31271757.34 75059041.89 73160631.32 2645824.687 2466351.169 625667.7834 634006.2621 598537.7166 656203.1523 640922.6746 673340.088 699674.475 964041.0319 557102.7264 908147.9846 907234.9535 1612636.314 890912.3584 826307.2323 741497.3013 673807.9539 620929.8715 641727.2039 2606460.85 1513703.065 619740.5841 651538.152 640677.5837 580886.5516 654858.2301 635862.3354 967610.818 1028163.286 1571480.273 888560.7166 646753.6844 707714.3813 686851.64 773973.5827 676209.999 2223002.795 1833067.337 638513.3191 2864660.118 2279640.35 68367011.45 64757143.91 32849860.22 30217224.69 69984434.14 70480859.34 1014815.278 1038241.333 0 0 0 0 0 0 0 0 4395028.12 0 0 0 6029393.264 8621371.522 6551853.7 0 0 911747.3832 1212543.436 0 0 84168.67161 0 0 0 0 0 4243927.555 0 0 0 0 0 0 0 1066726.583 1577927.77 65497168.13 68385088.79 32377929.25 15780404.49 C04717;C07338;C07354;C14827;C14831;C14832;C14834;C14836;C19618;C19937;C20186;C20703 (9Z11E)-(13S)-13-Hydroperoxyoctadeca-911-dienoic acid;(9Z11E)-(13S)-13-Hydroperoxyoctadeca-911-dienoate;13(S)-HPODE;13S-Hydroperoxy-9Z11E-octadecadienoic acid;(9Z12Z)-(11S)-11-Hydroperoxyoctadeca-912-dienoic acid;(9Z12Z)-(11S)-11-Hydroperoxyoctadeca-912-dienoate;(7S8S)-DiHODE;(9Z12Z)-(7S8S)-Dihydroxyoctadeca-912-dienoic acid;(7S8S9Z12Z)-78-Dihydroxyoctadeca-912-dienoate;9(S)-HPODE;9(S)-HPOD;(10E12Z)-(9S)-9-Hydroperoxyoctadeca-1012-dienoic acid;(9S10E12Z)-9-Hydroperoxy-1012-octadecadienoate;8(R)-HPODE;(9Z12Z)-(8R)-8-Hydroperoxyoctadeca-912-dienoic acid;(8R9Z12Z)-8-Hydroperoxyoctadeca-912-dienoate;1213-Epoxy-9-hydroxy-10-octadecenoate;12(R)13(S)-Epoxy-9(S)-hydroxy-10(E)-octadecenoic acid;(10E)-(9S12R13S)-1213-Epoxy-9-hydroxyoctadec-10-enoic acid;910-Epoxy-13-hydroxy-11-octadecenoate;(11E)-910-Epoxyoctadecenoic acid;910-1213-Diepoxyoctadecanoate;910-1213-Diepoxyoctadecanoic acid;Octadec-9-ene-118-dioic-acid;(8E10R12Z)-10-Hydroperoxy-812-octadecadienoate;5S8R-DiHODE;(5S8R)-DiHODE;(5S8R9Z12Z)-58-Dihydroxyoctadeca-912-dienoate;(8E10S12Z)-10-Hydroperoxyoctadeca-812-dienoate M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=JDSRHVWSAMTSSN-IRQZEAMPSA-N;NA;NA;InChIKey=JGUNZIWGNMQSBM-ZJHFMPGASA-N;InChIKey=RGJSGXNKRWWCOQ-QMEIEYGNSA-N;NA;NA;NA;NA;NA;NA;NA 313.2369 14.8 2;2;2;2;2;2;2;2;2;2;2;2 313.2736_28.5 75041331.24 54576010.81 41616522.88 41280752 47324792.71 46574268.15 86811594.65 94187490.04 91743785.95 96490801.2 82850423.32 89521488.37 76519622.66 80095119.86 102638594.1 90148730.43 93297960.37 92596674.12 87335354.21 109794470.6 89232824.72 85180962.9 105183066.2 93117526.39 44501108.41 44093981.02 89058635.39 84562567.37 84363961.98 69738677.64 98763099.63 104384982.6 107216361.9 98032945.91 88505592.77 59656307.94 93844863.46 57472323.61 105336532.7 99057799.05 89924558.74 64997840 75715394.98 60976275.55 39127295.11 42666672.32 38400940.72 37392061.97 59272307.99 61614637.93 36427083.7 33694517.03 40293677.84 46317175.26 44393621.75 90206496.72 82986353.62 86182619.78 85399411.3 80059737.21 94355395.21 72446648.75 74617408.15 92069978.83 69670691.34 93019885.58 90581866.5 112782277.5 92906684.03 104490328.2 91830660.74 90587270.34 48419397.61 44394368.25 96769213.46 104948452.3 88760151.78 81605321.4 83114226.77 76666101.29 94271952.18 96354350.44 76163137.16 85604504.92 90615042.19 91923760.13 95645184.34 93593416.4 76415742.21 99385603.08 100695299.7 90576115.96 48383911.66 40806544.26 33839735.36 32358182.9 67986996.92 71075452.31 40415801.77 36379120.49 39262758.63 41461560.15 86651349.95 86602669.55 102659599.6 102299730.1 87802308.55 81971082.1 82002676.43 102779493.2 70558950.13 80074037.57 76811508.84 76619489.55 78679208.73 79569371.47 94097315.84 82828647.62 80496593.04 99515591.36 45055324.82 44523588.08 102900169.7 95235790.83 96824136.58 85047792.51 89611930.76 84577123.23 92386578.19 93692213.41 92815217.03 96522382.12 83586803.38 84648860.19 97572167.66 84397263.06 88070932.23 99506989.71 96217353.68 82222788.49 37781465.7 31999744.68 31538927.49 28422743.04 74979096.14 57489143.65 40261673.49 41223449.78 45567874.15 48171174.45 88482340.54 107926857 89355962.91 92637089.46 94116511.92 95401833.09 66613108.17 71849929.5 85651845.89 93409689.39 84443047.38 77296289.86 88611895.48 84743641.74 77139612.75 93338583.42 91122965.68 50346491.41 45037524.39 89523239.73 79375796.13 66415346.33 84271667.99 78146962.89 73868050.85 96724945.2 84450489.53 87683070.18 87716796.2 89656666.33 89042945.95 89642786.81 91315603.47 104539192.4 82986295.99 38681720.69 43310378.8 38902491.64 38137718.46 61679782.62 95802381.84 - - - - - 313.2736 28.5 4 313.3102_17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33771.37003 0 0 0 0 0 0 0 172306.9086 0 39262.19965 113299.2151 0 0 107289.4939 0 0 0 0 0 0 0 0 0 0 0 169662.2607 0 0 0 0 0 0 0 0 49995.34468 153228.5783 337810.9935 56349.93518 75253.11842 50704.17643 123553.5325 0 155585.2866 0 0 167008.1199 331921.0695 0 0 0 0 0 54124.54271 0 0 0 0 106283.0424 51976.84541 0 0 0 80735.27957 123504.0155 0 0 0 0 115705.2247 0 0 111921.9618 530450.8643 0 97934.77706 0 31862.82105 0 90784.22129 41948.28499 60395.2826 0 59742.10961 34783.67306 0 58024.73801 73616.07943 0 78912.99734 0 111524.0993 0 75989.15095 0 0 0 182202.8967 0 0 0 331025.0436 171637.8253 77039.05532 0 140308.5416 105834.6112 53288.07418 0 0 114836.5933 0 118394.7297 34469.38818 135427.4015 0 0 0 154962.5851 71499.92722 0 119473.2351 160342.6913 79210.12159 417346.0106 0 78955.65379 85492.87748 39909.31143 93657.42025 89506.9966 89848.24497 281299.1356 0 85218.98766 54720.41513 0 123818.3984 67159.59811 51824.86646 0 0 0 0 113695.2923 0 113325.0893 101229.8602 118699.2784 0 0 111528.9259 110324.3632 72634.98199 69291.02606 142145.3479 62722.95497 92044.66211 93811.31791 0 61981.10074 0 113442.3957 91241.0772 76924.26804 85321.81177 131112.2122 461790.569 0 0 0 54523.99936 85414.86035 0 49120.84579 107515.8891 52056.76379 C01607;C06425 Phytanate;Phytanic acid;371115-Tetramethylhexadecanoic acid;Icosanoic acid;Eicosanoic acid;Arachidic acid M+H;M+H Multiple InChIKey=RLCKHJSFHOZMDR-UHFFFAOYSA-N;InChIKey=VKOBVWXKNCXXDE-UHFFFAOYSA-N 313.3102 17 3;3 313.6767_109.9 0 0 0 0 1690633.435 0 587926.2695 421014.9505 0 0 0 0 0 249364.307 0 0 405411.5284 386230.4053 1412299.742 687571.0795 502160.9456 0 359149.7415 745616.93 605594.2819 0 0 466091.1146 0 0 663652.9653 0 431129.076 0 0 925943.2522 0 480402.2513 275536.5045 595333.9952 335719.9425 0 0 0 0 310959.0261 0 0 0 0 0 0 691392.8047 214153.492 406409.6683 154506.8142 765006.0064 674101.5084 0 276678.0473 846361.7648 1066288.201 786158.5036 1583450.75 98156.22686 469509.7991 665262.0637 1052924.772 357979.5427 557487.1953 0 836751.0102 247070.2101 190780.0872 60861.64645 0 356531.883 87720.67451 0 202153.2269 0 0 0 475770.2003 734047.4078 1141834.329 1124641.869 80775.39659 166586.1482 0 623960.9351 988341.7103 1231222.951 581147.4188 0 0 713729.3983 0 0 0 153314.3951 140009.7796 812628.0844 45973.52953 0 401515.4629 139790.6281 0 88624.4133 1001989.101 497807.7949 853843.4082 0 0 293389.4223 675788.4872 1081890.787 1367774.834 819008.2202 848610.6364 175701.3078 222878.2587 1105350.128 563549.9395 0 121908.5743 659927.5756 0 0 1413739.383 0 932862.1264 0 414980.5539 0 720097.1458 0 887097.6421 464341.2432 838511.9949 0 0 50306.602 535402.8776 0 812683.7881 0 0 308392.0387 310015.9402 652062.3312 324939.9774 354128.1447 456176.3252 307253.7094 346908.9122 469330.7262 0 279067.5999 0 337719.001 0 0 667381.5136 1305330.006 295888.0815 350717.5731 317544.0967 311361.4105 642861.8001 0 244289.2538 275661.6548 0 297495.3697 899133.5138 322851.5333 329658.1661 302864.8434 241474.5544 316061.9344 300822.0334 0 580202.4832 376835.0063 312448.4276 261376.4952 0 0 2390190.399 288721.0023 - - - - - 313.6767 109.9 4 313.8138_125.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246549.8935 0 222086.7076 0 0 0 0 559145.0585 0 0 0 0 746871.6518 761393.2844 0 0 0 673772.3773 0 713110.4713 662754.438 0 0 341166.3357 1054224.833 662609.9458 0 0 0 289634.0706 0 790990.3284 0 0 818596.9511 760726.3472 0 793679.0205 451896.4227 0 0 0 0 0 0 0 0 735514.2864 661392.9203 0 166924.0965 0 582140.6821 0 0 238553.4582 0 0 0 457693.6633 397341.9565 480711.2085 768863.5548 628276.5425 0 610973.7754 0 696498.199 358625.3799 0 230087.2861 0 0 0 0 0 0 0 0 0 769215.13 0 786726.1551 549024.3044 0 0 540055.2155 0 0 0 0 0 859968.5882 0 0 635496.0987 355486.1983 0 1071868.501 835466.5688 1259453.825 429177.7322 168737.144 0 0 0 0 0 0 0 0 0 0 308520.762 580657.2368 605332.0191 162134.8298 0 0 148630.963 0 0 1151464.452 0 0 777751.3673 1020836.616 0 174163.5294 0 466647.5644 414982.4877 0 0 0 0 0 0 - - - - - 313.8138 125.5 4 313.8815_12.5 0 0 0 0 0 0 41001.98522 89149.91659 69138.25217 142069.8647 86713.36489 239304.5969 71906.57168 124388.7201 56358.42795 35869.54731 93623.76412 72433.38581 64655.24139 220619.7129 230957.3129 190246.7403 203389.022 249898.1861 27870.46676 165574.0363 60687.55432 102022.5369 37619.29164 76546.95764 303157.1745 222666.3174 168484.6043 120557.6091 25231.45088 139646.4034 0 172517.5977 186341.0143 141790.1674 132991.1206 121573.1299 0 75011.60426 0 0 0 0 0 0 0 0 158999.3896 174544.1651 129878.9721 270057.148 252113.8918 0 132300.9031 57380.19569 173542.3555 184089.1181 178365.5259 16012.35319 0 221711.4684 223470.7565 38657.0453 0 114918.9017 130925.2684 167423.902 33135.02209 93340.33508 169657.541 299161.0123 0 48286.14334 0 98201.09494 8028.912906 96424.39151 18937.43053 98373.52345 49436.24154 119974.3333 38459.44222 0 55366.0582 190718.6496 200500.6918 22526.0128 116351.2654 0 0 0 0 0 0 0 57702.24959 99500.3534 66054.54102 0 64689.88201 86832.05767 103645.4353 0 50582.77504 0 0 0 0 0 0 0 128575.3346 57026.29031 111931.8773 70525.2916 78978.21822 130330.5097 60047.49331 55349.13255 64140.18196 0 0 0 0 0 0 0 0 0 0 0 0 0 0 66154.74675 0 0 0 0 0 0 0 0 0 128064.8474 0 0 129506.5445 73869.52682 0 0 0 0 0 0 0 0 0 0 0 0 0 128871.2203 154160.1979 0 0 42649.04732 0 66773.71647 107006.839 66800.41457 0 91469.90584 47613.08275 0 0 200062.819 0 0 0 0 42943.63137 0 0 0 0 - - - - - 313.8815 12.5 4 313.9026_200.7 1830954.841 650736.5536 0 0 841639.3834 0 827630.6719 0 0 412259.6903 414148.2097 671581.6054 782163.368 694519.0224 808347.9539 460030.7909 700398.9175 353776.919 0 603682.5448 699284.302 0 0 0 0 221305.2131 1217093.865 595622.9681 488910.5641 1188906.974 0 629010.7522 0 493991.2156 0 705690.1935 0 0 759283.2473 364608.9926 981990.3842 0 0 0 0 196726.3771 0 0 1031352.548 1249213.144 647620.8701 724459.5636 551603.3079 420566.8531 945776.5399 974210.076 1057594.088 1260808.156 958386.394 458968.0602 1322922.335 646463.3625 0 0 1058375.238 925373.8151 379667.2731 1384723.235 1202562.632 347370.9663 435015.8416 485585.0137 233063.0528 621945.8724 614767.953 453934.7082 525961.648 468845.1963 134317.5119 889335.015 593421.9649 1313747.253 564382.1387 567946.6671 804633.1797 0 0 619344.708 373372.6415 858588.2615 574618.8 367686.588 77951.65062 408109.9606 358341.2222 461309.2225 403950.0913 1427808.26 634075.4196 334847.1689 740377.2577 432496.6681 0 337569.0204 786962.838 492842.6982 1169264.403 197539.3909 230865.5657 201730.7766 874366.424 1439393.807 195300.8077 608213.9236 574124.3646 1171303.741 425889.9176 319043.8655 820252.4844 272323.1106 435883.8437 514500.3069 390162.833 358430.0373 1002908.762 721841.9451 505987.4399 0 637031.2871 0 133463.7562 518616.4871 189918.6365 243843.0973 65592.4923 269246.9145 611064.8941 168548.9573 844760.8682 701054.3757 600623.2513 845669.5846 1317869.213 862161.2621 732360.9421 1340446.764 742154.8221 583612.1621 492307.0954 520986.2066 0 417741.9483 640111.348 847183.0941 472722.5396 743049.3883 712546.8194 223409.5653 250818.4889 0 144741.789 0 1174651.524 1274523.169 524475.647 0 0 452253.0528 353866.4304 0 0 809080.7775 746144.3885 304135.6569 0 699868.4289 235649.7057 278368.4775 1580520.505 973297.3537 172361.9338 892921.4407 545642.6304 357500.3985 500711.23 397770.3293 550898.9218 880132.0952 359200.1044 0 378840.213 C17098 Lanosol;23-Dibromo-45-dihydroxybenzyl alcohol M+NH4 Unique NA 313.9026 200.7 4 313.9078_46.8 0 0 0 0 0 0 2128868.742 1365257.034 0 0 0 0 0 0 2649160.55 0 0 3744553.183 776189.5156 0 0 896489.5375 1859768.872 1864595.397 240607.7361 0 0 2725609.274 0 0 132561.0237 0 2597689.57 2566364.134 0 0 0 2558977.744 0 2487410.011 0 1824993.746 0 0 1232393.251 1193827.801 0 0 0 0 0 0 1148421.555 876996.6489 3893241.614 1610963.788 1019244.254 0 0 3083683.419 0 0 1410429.986 303634.5246 748653.4058 0 0 2163791.528 2222930.724 1432991.174 0 809085.7992 0 0 0 474693.5153 0 0 0 0 0 0 0 123014.1292 0 4236556.23 2226056.246 0 0 0 0 710704.0706 1144271.386 0 0 0 0 0 0 0 343281.6465 0 1707763.601 1741399.451 2317396.616 0 932494.2697 1921003.189 3184712.602 1678552.481 5157142.765 2141446.282 1005745.826 1067015.839 0 0 698594.0297 1179246.134 260224.7882 0 0 0 0 0 860970.1409 1092701.936 0 0 3858415.066 3950391.812 251284.6294 807625.9721 589961.2641 0 2016617.357 0 0 0 0 0 0 0 0 0 0 0 0 0 1708486.248 1834639.929 2300717.759 1859975.034 1547776.798 36916.5357 3050586.819 330885.4137 0 0 1496911.151 1563162.02 624488.9478 835088.3247 0 0 0 1175130.397 2170975.662 0 0 3100729.126 1713481.669 0 0 1882368.284 1548201.838 3672123.91 755324.6892 0 1419363.641 1159292.214 1225145.228 1411770.769 963016.5603 1800428.014 728524.719 677986.0263 0 0 0 0 0 - - - - - 313.9078 46.8 4 313.936_70 6563178.454 2392603.427 2216891.531 2481515.99 419434.5741 451334.933 861351.5151 0 0 1176270.269 1138037.24 248987.9988 224763.8921 574601.3156 0 1245197.986 298445.137 0 0 177225.7138 0 750271.921 0 382932.4277 477403.8837 649213.8599 362881.1038 0 1094550.038 0 295582.2843 0 373116.1068 183729.945 427680.6305 0 2190340.931 257005.3077 0 602294.208 82463.98797 2381518.673 0 416931.978 376963.5233 378863.6961 2598486.45 2681125.8 3036521.291 3495524.319 2812112.226 3017830.286 832305.2085 664694.8807 0 0 0 0 0 0 1307869.771 0 747141.4005 0 103284.842 0 0 384758.4979 0 0 0 0 54922.67817 95853.74977 0 0 0 0 0 0 0 0 859919.8154 0 708793.4108 0 0 0 0 487177.0556 0 0 117612.7036 107031.3588 3124826.252 2616808.457 3721398.364 1868224.802 1872028.974 1922763.242 354448.8791 322527.6729 0 0 0 326531.3305 0 0 0 1232233.787 282668.7301 0 3922482.171 494645 0 0 0 0 0 1037970.056 367484.3615 540599.6536 302058.2628 0 0 0 0 1512135.761 522940.8744 626450.1173 1027633.664 990316.6901 0 0 0 381164.6869 1067152.087 822233.0507 450565.3516 0 499577.7143 429798.9919 2024754.356 1723649.111 2092500.683 1678789.173 2434916.83 1891645.101 439133.9465 124147.3183 0 7591.724377 143816.894 0 0 0 0 2269435.914 0 0 0 0 0 5380213.611 0 453041.1733 0 291468.7663 98516.98417 145623.9543 0 1131495.212 0 0 61424.45939 279544.5607 0 0 1732237.859 0 119549.2148 0 2877112.818 0 116823.0983 88776.3603 131240.0604 1852411.875 1665894.158 2143988.045 3732393.417 - - - - - 313.936 70 4 313.993_86.8 0 0 0 0 0 2363968.111 124182.6216 0 0 0 188443.6778 353741.1307 1192900.858 322099.6176 0 124696.9591 311620.25 240362.5015 0 786345.4818 0 0 186736.2764 165609.8315 269237.0115 147281.1088 0 0 242409.681 335636.3668 0 0 266874.546 725167.1298 0 0 0 0 341359.669 953073.8641 0 718860.5796 365060.7074 472899.1037 213265.1334 331778.2127 0 0 0 0 0 0 0 0 263875.2798 43111.20254 109499.1985 0 225677.8112 1341475.351 225299.8894 1139009.681 573517.4977 981379.0621 548427.5254 183315.5995 653152.1443 669452.9652 1513873.812 2177324.902 529271.3804 787981.9924 0 0 1555049.03 538144.5566 373602.609 423270.04 462413.0734 0 97781.34384 234773.0259 1196495.605 876973.8136 0 1145270.102 72817.59893 0 216346.1102 76636.35727 117502.4704 0 0 0 0 0 0 0 0 0 152989.4858 121050.1875 563144.8501 379449.8943 419969.0158 147988.6778 244851.0632 156466.9846 2379075.449 735926.7988 715558.108 451472.3578 516715.7853 235333.9058 147526.7784 203068.0632 1140775.866 658473.2107 234477.0326 243346.3654 127221.8173 79960.1305 0 272968.2711 0 272219.3061 533928.4458 265964.7712 638985.8322 0 261822.1523 248346.0454 485025.2021 0 1327226.239 1332527.836 143350.3208 0 0 0 106656.6736 131818.8158 0 0 0 0 0 0 0 184708.8761 259843.2612 213639.9377 0 241554.0916 0 234739.8594 0 2202006.995 226726.5021 419633.2047 0 0 0 0 0 217771.9935 0 0 0 0 288855.288 0 188227.2965 225504.3487 1394490.871 612562.9357 0 0 0 991464.5118 0 0 0 383468.4639 0 253900.9123 436342.7314 0 0 0 0 - - - - - 313.993 86.8 4 314.0193_90.7 0 2424070.137 1781793.088 1250645.696 118927.9384 0 0 0 0 0 0 0 583826.2987 0 0 0 1506672.921 0 1277774.026 3059856.228 0 0 0 8400340.081 2850985.637 0 0 0 0 0 0 0 389691.6047 0 0 0 535013.7139 0 0 0 0 0 0 0 0 0 136472.5332 0 1236071.042 1609238.138 616322.8578 701138.4969 0 1121096.544 0 0 0 0 97368.16574 3668872.863 0 0 0 0 0 0 116188.5897 2730404.751 0 0 210569.5576 0 356194.9672 193007.3694 79694.51892 132481.879 4506734.213 88587.87643 0 0 9843181.478 0 381680.3796 0 173421.8238 1563208.313 1617523.905 168420.8694 165554.3289 284870.4572 420810.026 5496982.13 204507.3313 348858.8124 638947.1617 1408720.328 1134748.825 1597037.677 590569.8985 0 1591467.371 594035.8531 15165416.34 0 1905974.225 4419019.892 0 0 507904.4729 2674494.013 0 1192686.74 0 440053.9851 0 0 497945.2505 822798.0322 1133181.283 0 807371.5413 662052.5782 0 490005.9055 975210.1359 0 496527.3315 0 0 1197034.774 982386.0823 538662.3428 673860.4349 437114.4835 1219036.505 458340.5091 1468480.944 873420.5337 914496.3816 483400.6309 550466.6537 586374.3351 1035715.311 1727051.542 1924008.786 1514298.519 0 1191791.715 579969.7809 603697.6417 2660223.602 663296.4022 368145.8707 316730.0162 1169657.447 611880.5476 344883.4047 352094.6708 1888999.472 1434047.01 506932.319 616934.4438 0 15456591.64 0 2811485.881 2915275.328 409217.3857 1476031.349 635897.5692 323752.4295 626535.7772 436584.9928 3719222.099 792392.9724 375011.7266 858172.3292 493549.4394 1589233.491 1549162.275 2480581.44 2424883.141 586062.688 856704.2825 619069.3567 1462581.526 2110047.438 1027509.077 1090971.085 2043736.385 1102626.058 C06604 Parathion;OO-Diethyl O-p-nitrophenyl phosphorothioate;Thiophos;DNTP M+Na Unique InChIKey=LCCNCVORNKJIRZ-UHFFFAOYSA-N 314.0193 90.7 4 314.0842_66.3 659058.7197 0 0 0 1081501.014 1206780.744 0 1013869.038 31217651.27 0 0 2255240.683 2584060.771 417416.746 575841.0827 0 574923.0134 0 715070.294 1238338.942 24757624.35 1781644.931 261016.7695 1605468.429 1299471.839 2362167.503 342445.4319 18575903.27 135658.1425 2163617.191 1149011.058 1779097.854 2582915.793 182647.2514 280106.0475 2743960.887 16782664.38 28925649.49 0 1377844.183 0 1125245.582 224592.1954 0 1894260.348 2451303.253 0 0 0 0 0 2894067.416 1258696.732 905691.6459 1150398.381 1675114.133 986617.2721 1005746.845 1052855.395 1689564.9 925553.1058 1154766.547 5567956.826 912582.1252 15616907.61 1121363.328 1055036.275 1054223.588 1394285.038 1871542.925 1025924.61 2357964.304 827663.7606 859321.388 2903874.974 1160933.022 995967.2468 879626.5129 10803907.68 48279408.89 948424.3929 907225.3817 4879301.566 23483232.61 1193159.211 2685003.041 1729298.413 1274736.416 1116126.061 4748249.679 856329.0512 1873044.882 1856388.353 1450334.385 1298697.405 0 0 0 535207.9126 2159919.584 429125.7399 418214.9283 3181119.844 574162.699 3229027.552 2908740.39 652512.0765 584922.5699 593947.7075 24418836.1 1332298.127 618181.9021 2587728.279 549145.5964 911740.7839 20601523.05 658800.1356 1101694.532 564236.5663 623027.8112 526793.6664 433061.0458 23837905.05 1084924.928 1960177.006 38643244.01 520006.6042 870303.9993 3927643.997 1496749.407 1336041.89 797000.1322 4151312.999 520002.8849 3686967.977 492962.8051 717306.2359 651629.3679 1701962.732 914601.2185 1389002.547 2875114.399 713104.6916 1794286.986 0 0 0 0 71799.41928 0 1295389.647 2342575.772 0 735070.0999 800443.4721 225963.5597 539487.363 5938676.208 362215.3818 3839383.766 852132.0497 864452.4514 11287209.86 7421592.016 5850292.561 4085511.361 1020334.981 35201.91617 114185.5037 5407649.988 873961.8256 660064.7573 0 2788777.209 1138604.503 14785023.43 1352225.73 112772.5831 435682.3982 4876586.478 45905225.56 7074787.957 281692.1911 195168.9407 3835031.092 4207169.644 1179798.851 2413553.576 0 0 0 C18466 Hexaconazole M+H Unique NA 314.0842 66.3 3 314.1467_153 1719218.248 2852782.125 1171609.919 895253.2447 1067324.75 823033.4 1713301.253 0 1003042.337 2491608.946 1027219.79 1792588.262 1702571.725 1914433.876 1746565.666 1348299.823 1135738.684 1245515.858 1673343.435 1078245.331 1268507.704 1137495.396 1002840.755 163502.1461 1394698.49 887011.5146 1722955.979 1381410.546 1629623.876 1578520.784 1624991.867 1270750.523 1794347.799 282338.6744 1000790.53 1425496.291 1377132.396 1091445.452 1381098.159 593574.3398 1270937.724 1833763.273 1052901.529 825126.766 1167103.224 1707161.363 1127353.151 1690526.909 1145432.058 1094037.879 2530984.4 3001875.931 820836.0225 864274.7525 720193.6453 1437429.192 766620.4722 1528782.229 955976.081 1323179.538 1283535.971 1812490.761 1229091.37 2319245.517 1013807.259 1548510.54 860434.4535 1408151.501 1444203.694 1601078.275 730305.8825 878792.5043 1007160.082 1622653.136 1501657.612 1116206.25 1169348.969 1569336.608 1086481.911 1381062.252 637341.0718 863710.2107 957953.3246 1496859.006 1567782.771 568573.0754 1042810.089 516635.9027 1176869.569 454421.1049 1074243.885 1040443.46 1122792.122 574033.9058 1121582.197 982749.712 1801593.353 1921313.055 2171226.411 1986554.461 1559735.637 1923926.45 1243045.449 764326.8325 1748005.894 1146211.075 1735331.32 1518702.824 839387.7191 427781.9251 1256161.834 1742614.815 712854.028 1631900.254 1284675.303 1369734.782 1855011.386 1222307.108 1585620.064 767753.0275 1229228.672 1589517.716 1140659 636757.1715 1006293.771 1536313.079 645214.162 1484258.056 160671.7142 1230543.811 563184.7713 1147919.437 735266.5559 604781.2733 1438708.728 1237846.246 643466.6832 364260.8223 1101372.431 664767.0667 649693.6206 700343.3313 1709504.126 1322299.626 737328.2021 2504292.839 1632452.852 1512613.519 1377593.039 2071265.28 858616.7983 2056520.89 1300301.827 1525913.345 1355817.968 1023295.059 1441539.387 1423717.034 648688.4713 1147604.442 874027.2743 190172.3686 1488680.692 1946832.348 1425239.694 924351.4969 404786.439 1822768.409 1937931.502 699408.1309 802245.7355 954157.6178 471435.1468 1177566.341 943639.9008 1229349.177 766465.4984 902143.3873 545195.5238 1713350.104 760343.0416 897558.0527 864099.2007 1539130.943 1167889.909 1576635.484 1535394.744 1828335.105 239712.3283 261296.4985 1321214.126 C07935;C09176;C18022 Orphenadrine;Eseridine;Red chlorophyll catabolite M+2Na-H;M+Na;M+2H Multiple InChIKey=QVYRGXJJSLMXQH-UHFFFAOYSA-N;NA;NA 314.1467 153 4;4;4 314.1468_213 1477714.493 872636.7517 1129803.417 713617.3612 307303.0279 1333235.658 1737698.424 766136.3857 1145571.749 392341.8965 1300486.688 1413937.237 837571.0032 1291532.704 1675504.158 0 2029091.228 2512677.224 2192905.848 2262563.779 2503955.15 3011290.802 985197.1004 2241780.065 0 0 1782410.792 1209183.156 2018061.348 2191722.783 2552695.079 1800209.535 259395.7477 1842199.63 1417202.852 3889436.901 4498198.437 2582708.16 1870437.881 849931.5423 1614799.439 2235927.084 2265206.841 1756912.762 774545.4819 3041544.612 2412545.642 1779530.096 2473809.483 1719937.022 1792678.423 2118798.54 2756650.699 1926811.326 1418466.329 2782974.063 2912619.955 2079003.199 2580405.147 1767957.12 2717953.373 1748295.499 478368.1802 4755109.565 1908893.159 1275314.737 737453.7919 1252264.712 1152351.885 1068045.834 1233072.823 849918.0622 1354803.959 1746286.12 1242822.141 1592017.426 2300290.425 1959657.997 1946472.356 2148389.325 1958698.122 2423703.191 804672.4334 1382606.625 1802275.107 2776404.019 581773.5338 983141.9682 1381367.809 2086263.939 1455112.864 2427950.603 1664672.749 2621062.453 967562.9977 1509712.175 1692559.718 2191720.779 1057823.511 1656776.557 1024030.414 2146380.869 973937.4315 2731148.464 2259738.804 1639861.077 2546770.255 1333842.796 2692074.502 900423.4421 2730996.361 1684809.63 1398919.609 1427094.994 1578559.108 2286708.785 2865527.696 2113000.018 2550781.741 2375025.777 2206580.25 2450477.292 1894613.938 1994724.503 2749325.49 1624596.214 1701525.026 2253146.78 665868.0381 3994969.57 1270971.159 467919.9731 882637.1204 1708232.596 723302.4641 1597225.738 2409213.822 884308.6273 2060151.872 525975.543 2103532.389 844699.6913 1289537.909 1828462.282 1787527.825 2637653.243 1141283.889 1116057.95 668842.9188 3384745.993 1169245.718 2752018.2 2940460.34 2759344.167 838630.3902 780253.2807 2675621.908 1062917.408 1077890.294 3520098.944 1433544.951 2103778.779 1515848.142 1956079.708 1743406.581 1209870.952 1300481.766 3438794.831 3029617.699 1499445.642 1543398.235 2296336.446 3759851.739 1135572.313 588177.0429 1571095.049 1297131.941 551487.6021 1636048.014 708059.6303 1812548.433 1407966.422 1091117.2 794867.6176 1450457.765 292759.6442 1716908.295 2906698.902 2585691.513 1485742.81 1301290.108 C07935;C09176;C18022 Orphenadrine;Eseridine;Red chlorophyll catabolite M+2Na-H;M+Na;M+2H Multiple InChIKey=QVYRGXJJSLMXQH-UHFFFAOYSA-N;NA;NA 314.1468 213 4;4;4 314.1813_27.2 453583.8034 0 689819.5694 0 1650194.097 1573821.74 2223913.28 0 8106821.651 853716.3295 389916.5409 1476400.634 0 263732.08 0 601813.785 0 787750.5643 923273.9507 0 1674392.456 0 0 2930189.414 1639162.085 1463345.319 7943306.745 788741.835 2966690.882 0 1261882.55 1306988.118 976004.3513 1111437.338 0 5131113.236 0 1121955.21 0 0 777974.6445 804226.0637 1008136.502 825877.4767 1420344.325 1356607.919 1409153.894 1856291.007 0 648116.0406 2090906.454 0 1693142.9 1639107.309 0 1812591.742 2986164.411 1228630.335 0 2339690.394 0 1797178.097 2987789.602 0 1426310.666 0 0 0 8451319.885 0 1864702.702 0 0 0 0 0 0 27043.05511 0 0 3581484.78 0 0 2843016.63 1997738.791 4806463.394 0 509648.16 750723.5647 731880.9772 0 0 1401328.376 1422336.57 0 1678824.303 326415.2088 331026.9338 690167.492 2409448.425 1091994.87 627315.5348 552540.023 2676260.231 0 288398.0356 1501970.039 0 838539.2145 10992061.64 764800.1117 318816.1248 1045154.476 841288.565 340243.3293 0 309664.854 901822.4942 1267575.489 1106907.104 633159.4114 890195.8965 576327.5939 767458.611 1617097.878 2993988.238 726502.962 1194294.758 1411407.593 4278463.553 951163.5004 2152665.823 0 956817.4422 2340676 1053672.435 304640.255 390532.6865 927902.6605 288908.0076 1146079.248 1125578.637 1882865.19 1853385.014 302791.9188 0 2417693.515 2259092.914 424702.1242 782479.969 0 0 0 0 830705.3707 1580391.029 0 0 3692911.507 2763687.826 1940660.724 1639710.032 0 0 0 1785736.712 2314317.612 455940.3516 680967.6545 903360.0134 1639914.795 1706063.02 765316.6981 3351567.012 1401712.049 3589661.594 1682621.702 1857370.91 0 0 3192221.554 0 0 7781396.934 1268949.944 1156003.881 1041114.251 0 2419335.958 0 0 - - - - - 314.1813 27.2 4 314.2172_31.7 0 0 0 0 647933.4558 171925.4095 5211321.654 7387790.514 9251121.785 18457543.88 57476914.4 13659708.45 13061763.58 7890841.247 7934700.742 8206091.251 5753470.868 7849360.075 13010569.57 8690679.952 8879241.727 11342764.33 254914.1686 24936397.43 408615.3943 864447.8542 17324046.85 18192381.47 10021480.54 14391178.74 15811436.1 16884207.49 3834490.869 10428447.75 31577611.01 8742071.754 14392673.76 20663135.53 9243530.534 16691674.13 8233375.831 28231933.57 8592970.427 9227164.764 102938.0686 0 0 0 0 0 3772131.443 0 2787193.306 1988194.043 7975246.938 7068273.347 0 10602888.64 4450067.622 20924339.82 8683830.466 7597740.89 10016867 6365517.196 10539099.39 9883383.268 8753886.279 14172843.52 24373353.18 8316896.361 11435289.84 10769752.4 2127566.697 2161866.355 9784705.049 9562232.004 11207881.31 6713328.981 15871659.08 7166414.471 20263675.16 34241575.74 10317211.23 34832594.87 9351536.099 51099052.45 13910500.79 45115190.19 6843158.89 19698527.46 6952989.97 22096651.65 2224943.208 2176024.752 0 0 0 725744.0318 0 0 827942.5463 1118690.826 9683043.996 10891386.57 73076687.73 7813223.581 11742950.28 23043797.84 23007131.24 11128389.65 10622515.65 7213841.014 11000472.05 15013506.5 15259746.28 14106183.93 10551231.41 16669191.59 18074318.64 10692973.45 852447.2477 816624.7278 15754193.5 11712273.14 9964361.164 5982206.226 9621541.994 11192421.1 13028246.55 8318805.277 12781488.91 10994149.47 15271823.77 18698357.08 9267168.388 10359983.21 6717377.017 11249096.68 11457957.25 15316557.46 1200290.717 1005647.553 1020403.924 0 0 0 0 0 0 0 15227100.54 9260778.909 4165799.788 46195735.33 15110288.4 8185109.098 1620544.073 2241471.699 20471189.71 11079486.46 22362033 21490326.5 0 3245208.912 12792669.88 18156485.05 18955974.15 0 0 19856572.82 11706771.55 13582579.25 15990534.81 19012364.52 23156104.11 26967497.41 19298889.83 22800665.83 18516559.74 8042664.925 9329935.863 12184991.85 18924556.21 9716951.953 19964251.36 0 0 0 0 0 0 C10771;C10780 Leontiformine;Retamine M+ACN+Na;M+ACN+Na Multiple NA;NA 314.2172 31.7 4;4 314.2326_18.5 48556451.45 52620312.82 59667438.41 65552425.48 0 0 0 0 4790807.977 0 0 0 0 0 0 2372331.795 2429531.276 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3241510.854 0 0 0 0 0 0 0 0 0 0 0 0 49263881.39 53787988.67 47419113.82 57200292.18 71600957.47 69348541.41 1363935.085 1615800.269 6378199.643 9408697.456 1354570.597 8242810.621 1345342.935 1427741.252 0 5759162.612 0 9522666.801 5683252.188 7174176.136 11895868.34 7604762.779 18634060.6 7985718.441 8526495.193 0 1381759.415 1395028.137 9823381.319 1364078.459 0 1402476.714 0 1378326.06 0 0 0 1402725.254 1371529.584 0 0 1373866.521 1360787.024 0 1364159.608 0 1388098.474 1397242.805 73388421.69 67741258.23 56968191.26 64432399.07 71260444.3 65733967.68 0 0 0 15651146.63 0 0 0 0 0 0 0 4661280.866 0 0 0 0 0 0 0 0 0 0 21173705.59 0 0 0 0 0 0 0 0 0 0 26281489.64 0 14595519.78 8201813.723 16332790.49 0 0 0 0 63869143.37 59313961.44 71716020.16 51769927.24 66684548.4 63742079.16 1352596.677 1341900.941 1338397.291 1322278.503 1358378.517 1321306.35 0 1354397.911 1313785.137 1707899.996 6277329.207 5281933.516 7108670.839 16507022.21 1335254.015 2414475.589 4440460.183 2565618.058 8537237.355 1337068.255 1355647.798 1306328.322 0 7047496.149 12773598.87 0 0 0 8901592.206 0 1338750.844 3766113.918 0 0 0 1342492.893 8793078.985 1316581.205 1338192.836 50690498.2 54584826.77 50675510.65 91539188.01 C11993 10-Deoxymethynolide M+NH4 Unique NA 314.2326 18.5 4 314.2407_26.2 1782467.58 4769318.382 9457961.795 10894155.28 2987054.488 1122107.233 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2809662.31 0 3244404.662 0 0 0 101079.8988 0 0 0 800153.6389 0 0 11171849.46 0 0 579861.9541 0 0 0 306263.5648 0 467616.166 341754.4987 10194015.2 10255955.61 5181929.178 4336766.35 10591041.77 9705602.309 2051972.476 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 495772.507 0 0 0 0 0 0 0 0 0 0 0 0 498703.9702 707438.6738 9413450.037 9407337.031 4048119.016 4806036.95 12187175.03 11542299.53 325374.4729 978971.6178 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 616876.9105 0 0 0 0 0 0 0 5147406.517 0 0 0 0 0 0 0 0 0 0 804817.35 604178.4093 10845331.78 10019291.76 4358337.868 3656068.394 8952811.813 10138032.23 0 599351.4265 0 2702951.656 0 0 0 686238.4121 2589262.776 0 0 0 0 0 5129228.32 3489416.343 10528801.56 0 0 0 0 225804.328 802357.2576 0 0 0 0 0 0 0 496165.069 0 0 0 0 0 0 733665.0637 255312.9136 9087156.234 9680756.063 4608222.282 2331151.409 - - - - - 314.2407 26.2 4 314.2658_17.5 0 0 8268921.991 0 0 0 0 0 0 10292812.52 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8984116.254 0 0 0 0 0 0 0 0 0 0 0 0 0 0 411143 0 0 0 412575.2147 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11078694.38 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10279053.24 11651781.49 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C18218 16-Hydroxypalmitate;16-Hydroxypalmitic acid M+ACN+H Unique NA 314.2658 17.5 4 314.269_114.5 442754.1237 227716.9377 628823.0673 517080.7419 114186.9284 128537.7942 608430.6601 443337.0818 365969.4739 574806.6233 642201.2506 222447.246 345596.0644 325267.4353 501319.1608 435256.2726 494773.6375 397273.0768 269417.17 397973.2779 411104.2197 204407.5688 496963.8014 425215.4431 68094.15545 128249.8433 482556.4853 759557.1263 455251.0849 437521.8845 249732.0203 336209.0273 434647.8032 323028.9629 461286.927 493440.2701 378829.0199 889275.6223 472230.1474 947839.8452 733797.8676 373227.9539 299257.6783 295711.3497 173138.9759 350809.3059 635370.219 382771.5863 482308.9723 444852.72 653536.0901 648582.6455 178302.9414 548723.9931 343098.1859 388654.9079 805964.2528 621915.408 628136.141 214158.0198 821316.3498 471532.8141 669534.2287 752579.4995 441119.27 597212.0083 524651.4827 444811.8546 396695.3018 457675.291 304106.5687 387905.0956 413128.7263 444179.5879 386517.0475 98691.51701 345065.697 543689.2767 230617.8462 328399.018 543411.0243 277026.5442 290121.8576 600494.1016 262954.5922 60028.4306 330958.8487 358726.2394 520437.2896 558202.943 367682.6624 316514.5159 788821.1927 533723.6146 710400.6061 635195.3047 496050.7121 455088.2693 976654.9663 622489.0213 419954.9289 388031.9994 261265.3206 264656.2511 298410.7781 399626.5066 659166.844 679119.7062 837242.6743 204685.1284 430275.2383 521513.2156 832887.7625 511345.0443 219419.0928 432757.9605 367194.03 647057.1793 275081.8361 198034.9443 477976.9678 421204.7054 242627.5783 436847.2082 142443.8148 224405.6583 349414.0034 729824.9257 253802.6333 155526.3713 497393.2215 299903.1176 367365.9691 296110.5557 331011.5637 355473.126 586737.228 683490.4589 265800.092 247920.7301 559991.9441 196733.025 394401.9985 413083.6331 718119.5325 667323.2263 791852.0695 444548.9979 403839.08 675085.3945 463967.6041 585762.8595 217819.4295 515224.2857 352293.3556 61279.70984 1292592.075 53146.6092 624386.673 279086.0812 52047.69159 410901.0222 57235.54038 507200.6605 71929.18258 831551.2053 542151.7574 420790.5867 379349.5606 410494.0029 260777.1492 403859.8994 321457.7346 324931.4524 234354.2011 55067.19933 326506.0934 246258.737 202177.1164 51135.45466 362732.2054 678486.9383 361368.5344 272767.7387 262810.8581 689248.4889 627928.4008 684655.0341 596781.8766 581482.0428 370680.3603 C10167 ()-Prosopinine M+H Unique NA 314.269 114.5 3 314.2691_251.9 861513.497 298728.8236 1062661.51 211236.1824 341292.6758 653902.0204 702952.3805 440829.8485 821482.6161 368061.7047 661879.2271 551339.366 445113.4428 667137.5365 636081.192 827490.0679 774406.8773 569682.9051 405432.9441 838433.7867 401201.4492 814994.8201 592563.951 975513.3823 740787.6474 669075.8028 693811.527 657194.5826 351831.9092 574514.1146 646564.6048 508195.6942 432680.5996 672702.7166 620562.7527 720103.0742 718234.9417 536208.5226 604241.9266 665843.9277 176635.0807 494013.5164 794071.2199 738700.8122 342040.3869 603658.815 614069.804 660995.8288 451991.4111 765676.0386 862980.5054 735238.6564 634631.6118 454764.3982 544921.9518 342555.9902 520659.1762 799232.6922 813227.9228 769771.3576 989565.3808 1027451.333 495653.312 979868.1606 753976.3903 767081.9553 818569.9982 609432.5786 802016.9786 439873.0402 449619.5729 269473.8288 284276.0842 544936.2354 279426.1137 623856.6581 720121.141 396879.6725 748157.174 534282.0124 373694.6303 451420.3298 822219.8041 413789.7827 436976.1852 518133.6954 477464.4774 900298.5132 759822.1334 627070.8135 415576.2559 398963.041 672879.0754 453699.5881 485046.0209 621042.4441 454442.6766 523416.2743 785443.5906 804681.7947 332132.9522 758663.9255 637746.0714 399547.1209 593837.7415 268068.8112 702262.8135 791870.3842 1138443.724 277077.2384 543510.4154 679364.1052 768417.3548 473477.3983 649789.7967 645912.7386 891263.9913 461265.321 614705.593 503332.766 302726.6413 497429.813 802323.0945 384842.3705 725160.4585 506367.7096 544257.5439 745838.338 307674.4182 466374.0069 586891.0061 1043825.997 717988.663 320271.047 685857.1762 612335.9056 480562.3596 387906.7315 213246.6637 533419.9278 517232.6165 743251.7424 629463.5071 482359.2958 1038733.615 813506.5922 586484.7329 580905.1606 711174.7664 292445.4923 771562.2631 573879.1023 550827.5906 643780.0409 372970.063 694385.2098 721080.2395 389150.672 464334.8057 658752.1693 324571.3408 307674.8324 696367.5849 449646.2503 1097820.37 639032.3582 784762.9075 606522.7635 774615.2864 456384.9697 669067.75 875501.3793 614350.9606 589313.3079 385664.9457 431195.9274 398614.4038 586213.5874 494762.982 710839.977 699968.1714 561254.6422 539544.5476 317455.6539 475489.0546 732301.5216 612468.7588 454636.0811 730124.0724 788705.8153 572300.0563 C10167 ()-Prosopinine M+H Unique NA 314.2691 251.9 3 314.2769_26.4 14476990.35 8896318.609 7654203.909 6785848.653 8796004.807 9219841.856 16883567.35 18545908.47 17746819.02 18634990.95 16570163.41 17456702.54 15170451.84 15977330.48 20336344.45 18777926.43 18318508.94 17653603.79 15522904.6 20797229.71 16275169.44 15900842.87 20622862.09 17481082.74 8823983.844 8516358.836 18132105.53 17060359.11 16469685.12 12817460.74 19306386.3 20610317.3 21127247.96 18873065.38 16832792.69 9541212.87 17156818.24 9886105.219 19766209.9 17905273.13 17728028.1 12910274.14 14045534.49 11667151.37 7295147.109 8259106.381 5815281.859 7120729.929 9797032.378 10803290.73 10052821.87 5414686.938 7841345.154 9010878.376 6344999.956 17809283.56 15929610.68 18126585.74 17134478 14813627.45 18691653.96 13494745.02 14683897.59 18151759.04 13713536.07 17468158.13 17187582.41 21770360.96 17648273.31 20612023.84 17803650.74 16653816.8 9055313.973 8251137.753 18931936.34 19228236.15 16400596.1 15591476.77 15101677.88 14204446.62 19045707.67 17391215.77 14992400.83 16594501.71 16918462.68 17292906.83 18766600.65 17635512.44 14438577.82 19817151.65 19282746.16 17649529.07 8940580.119 7956081.518 4408152.11 5868619.027 12677616.5 13696101.49 5923579.759 6065010.208 7561553.904 8286212.741 16631386.62 17293424.67 19869720.48 20647169.98 16917214.91 15974500.88 14951542.02 17962750.5 11548722.11 15139725.07 14473461.54 15006691.04 14697761.33 15611821.31 17799928.68 16434778.42 15563291.39 19460459.56 8939513.314 8106435.193 19921317.78 18645797.05 19333371.59 16433062.56 16291072.52 16634983.06 17903178.2 17787619.49 18102195.29 18569467.55 14292000.86 16916891.67 19574917.99 16884592.81 17826654.17 19642001.33 17969105.63 14851757.31 7224259.564 6210493.058 4990997.636 5732037.702 13370753.1 10722956.14 6004660.927 7269428.75 9164600.036 9546520.185 17757415.39 18919879.56 18638384.6 17679917.75 18766248.31 19055218.35 13026046.91 10585263.61 16060494.46 18174683.32 15705383.29 14760284.12 17606420.55 15029750.36 15098993.81 18025161.73 16391582.65 10055963.03 8970940.508 16824016.46 15592546.48 12058505.66 16826619.22 14600273.61 14152158.3 19481653.85 17373928.03 16432724.37 16706244.69 16828440.91 15487861.28 16627149.3 17827741.36 20340478.14 17676315.87 7365599.017 8758340.166 5243839.556 7034667.433 10600918.48 19266539.24 - - - - - 314.2769 26.4 4 314.3418_24.5 0 0 0 0 418998.6499 602873.1647 2547381.38 0 0 0 0 0 0 0 0 0 0 2138767.061 0 0 0 2204959.708 0 0 422981.8363 196041.0564 4038929.268 0 2073883.15 0 0 0 0 0 0 0 0 0 0 0 335932.737 0 407463.3178 45836.93403 441655.339 586529.4693 0 0 0 0 0 0 1134889.949 1018086.227 3223761.246 613686.1886 570332.3323 416603.3288 752057.0745 1760888.298 483502.3154 1003904.533 952913.2218 603765.2282 642040.726 389331.8264 531929.3666 864774.8879 347224.9135 454569.3037 805038.0068 1713676.471 935890.054 753257.3977 1764869.606 4803751.57 720464.4971 1639249.351 458096.5071 382320.9416 426598.0553 839544.6431 277992.5552 358659.4083 539856.8699 3867075.32 0 1414412.411 532180.7617 455301.9493 2067897.512 1943102.553 1167669.277 868087.1367 0 0 0 0 0 0 1402496.911 1192211.533 654191.3963 767949.8768 921302.2217 643371.6518 1532602.125 379104.3288 2040612.281 440161.4953 1393110.152 3830093.162 412025.5634 962678.0414 5671582.866 541110.086 523758.6613 4913822.672 689437.6162 2749943.394 1412974.495 1106298.404 582645.0697 439383.2091 0 571138.4519 514725.2981 521350.434 1059599.869 547520.5634 461433.8007 732733.2767 1179098.806 1534175.04 831028.5107 430877.3851 565855.2299 527649.7519 547143.3363 479712.2917 1393858.138 1108872.604 0 0 0 0 0 0 1417035.099 1361998.017 496248.942 591437.7748 1176556.032 750832.6502 3337986.412 652196.2262 0 0 1076607.813 651981.8969 499009.125 608750.1355 975374.729 384523.165 372507.9569 651837.5301 662652.8276 1537499.79 1019851.377 4168275.659 3510072.243 556987.9594 1836044.867 470367.8539 904277.3907 623609.9256 640789.0246 0 386721.1502 2658193.49 750788.7849 508762.2157 652564.3616 889779.6282 882721.7553 1104086.098 1255420.861 0 0 2218318.271 678456.8324 C01389 Phytol M+NH4 Unique InChIKey=BOTWFXYSPFMFNR-PYDDKJGSSA-N 314.3418 24.5 4 314.6776_54.8 821367.6212 0 1157182.531 0 5595756.376 2215424.936 2079137.752 1444142.3 1661602.761 1374589.001 0 0 0 2975148.862 1199471.807 0 0 0 0 0 0 1797014.982 0 0 0 0 0 0 1045301.282 0 1921487.667 1125512.673 1714816.255 0 0 0 0 1292371.895 1099326.942 0 895290.7606 0 1174842.248 1703424.113 1413121.485 0 0 0 0 0 0 4515274.476 304308.6694 453246.382 530214.0219 0 582501.4669 0 2182031.866 3733052.035 0 0 0 1598318.152 4841835.667 0 0 474897.8257 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 906592.3123 0 0 0 0 0 0 0 0 0 2105926.301 0 0 0 982436.5075 557955.3944 0 492469.4047 1332199.472 0 935240.7326 0 2011901.508 0 0 0 0 6851879.366 5196462.19 1685956.182 845302.3831 0 0 2432576.781 704962.8857 1963812.932 0 530235.3035 654999.5749 0 0 2591551.043 2331222.409 0 1151418.164 0 0 1025442.815 2266414.376 0 0 0 0 0 676576.3114 3689701.254 757641.8505 724431.4193 580433.7459 0 0 0 0 0 0 599424.5426 1412737.939 1673108.852 0 0 1085752.634 0 671561.0466 1763986.195 0 675889.0031 746956.9625 961859.9126 948262.403 763444.7125 723836.3381 0 6605070.451 0 757538.2301 638288.3391 0 0 0 0 0 0 0 0 552636.9409 0 3427064.439 0 0 0 0 1127896.626 0 936082.735 0 521258.2825 0 0 - - - - - 314.6776 54.8 4 314.7749_55.4 2232142.147 2298979.109 3696730.683 5319779.264 0 0 0 1276465.114 0 0 1048473.251 1966390.573 3315890.616 0 0 1942792.934 1491810.001 0 1674462.085 436819.1482 1356434.689 1716165.543 0 128363.6717 2007276.711 0 0 2411673.67 1643973.748 1537537.274 0 610058.496 1355585.183 1253463.461 1442526.315 3294561.496 2763201.2 0 278039.3099 0 0 4093048.144 4116343.906 0 968282.5008 2589512.366 2610755.394 5440026.623 0 0 5041733.703 3666745.809 0 0 0 0 0 0 0 1360227.888 900379.1184 0 1817267.828 564897.9848 1438468.066 0 0 0 1366569.082 1700835.492 0 1282234.324 0 0 1782015.812 0 2340268.235 0 0 0 0 0 2118737.582 1053917.293 0 4221571.559 0 0 0 0 0 0 0 3625065.252 3050312.74 3904227.712 0 0 2893878.537 3737743.585 0 0 2690150.943 0 2823912.034 0 0 0 1090034.396 4569162.448 902579.0395 0 1856490.271 1105780.882 1006373.614 0 1143117.741 1470587.308 1332061.405 560275.6862 0 0 510042.618 1981442.758 1253133.52 1402168.411 0 547650.8504 4947703.189 3344861.951 0 1352465.438 1683151.835 1596183.576 4847056.137 1009039.763 0 0 1508910.329 0 1090376.588 0 0 2630978.776 0 0 0 1686072.919 0 0 999783.9388 802070.9448 799458.0521 0 1342537.793 1227323.667 1753941.053 2448358.347 0 0 1112170.964 0 3502788.157 1565206.778 4751563.78 2091536.969 1108708.053 0 0 0 2153899.448 2141535.045 0 2210555.042 3280331.709 6819421.004 1999651.912 872504.1702 0 1415608.84 3057354.712 2755483.108 1326607.808 2034160.112 2035975.027 0 903373.5432 2667504.412 0 0 2222183.532 - - - - - 314.7749 55.4 4 314.7793_57.7 313185593.3 233829557 227102414.8 222069032.5 471499059.8 468427547.4 338893004.4 423158049.2 424850343.5 484717632.8 489619047.9 457136000.9 411514902.3 467419357.2 419599473.1 505515823.8 426889481.4 352424558.8 499623491.1 416908101.3 404591555.5 547638253.2 298309749.7 423897024.1 463261891.2 464981353 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449066791.3 386160944.7 527756340.8 448870823.8 401968444.6 442925908.1 430013966.6 453004628.6 444469777.5 454288534.3 287807276.2 289619904.6 444441302.8 444743160.4 448791391.8 453342705.7 442214164.4 466511395.6 552426890.5 466065502.3 499675474.1 433135944.1 479770430.9 427688601 516572617.3 438317216.6 434031100.9 434779725.3 498368494.5 458553476 380915664.6 380681426.6 223376479.7 220157221.8 204887441 229393124 269586716.2 268844816.9 299601530.7 307357145.1 469226483.8 381509002.2 371560417.4 386066446.1 436342963.9 443491860.5 457146758.3 435733306.5 396105139.8 420762721.8 512594928.1 535784874.5 464776561.6 449433939.4 449670377.8 434831281.2 433065310.1 307154888.7 299939311.1 491732369.8 466765904.9 446747253.9 345112714.1 431774611.8 496052974.2 589705976.8 468301894.8 403512371.4 449239349.7 445660614.7 448405959.6 448385238.6 465960548.4 452725332.1 493097013.5 395790941 395387350.6 269052299.2 269202807.9 236588557.9 414094132.5 - - - - - 314.7793 57.7 4 314.8811_54.6 441156.602 0 330956.5003 648196.0074 3323296.441 1975707.169 2121074.46 2920049.539 745729.9935 2163347.363 892996.4926 844295.4369 1651415.178 780193.8065 2584908.253 2059893.464 1801245.208 1145242.678 2819700.979 1294471.781 805483.3726 1422880.745 806600.6957 1233534.473 1342517.476 1369748.381 1121044.086 1577497.449 958738.7984 11909252.52 3068557.746 1230137.832 1042000.099 1856521.403 775386.5353 5976377.827 2206763.804 2827921.877 1570998.143 782989.7892 658457.3507 621605.216 1853817.84 1706508.274 847477.2799 1066722.444 2050852.964 372564.681 551298.5238 0 1617313.686 654593.8445 1082331.392 568004.3705 973693.6052 464481.6373 296703.4758 2200296.677 2277604.273 1185025.071 2185153.526 1784117.968 2951775.192 0 2428862.99 0 2315911.059 3956436.545 1314117.191 0 1779652.049 0 1051405.752 0 2564982.296 0 0 0 0 0 0 0 0 0 0 0 0 3245502.229 2426428.557 0 0 0 0 0 0 0 158941.0249 0 348128.8595 809468.2566 518269.9571 436687.7917 935940.2656 1723199.084 2431577.504 3521891.334 3606763.001 724540.8499 5306374.301 1489835.507 3736040.061 1495845.629 6465353.288 2451999.379 2256884.346 726177.8131 1290927.465 1072388.16 1613372.54 3469920.416 1479955.118 1165266.355 568044.8695 3212914.729 943677.9293 1278797.174 1525137.598 1036169.631 962313.2434 996895.0139 1491311.807 550383.7822 6701562.082 1759970.917 1158744.733 713671.0697 845819.1688 559738.7361 975433.1307 569023.6047 806524.2639 734508.5379 835759.6731 777605.6731 994484.4482 2885757.639 1559269.873 1140882.211 516055.039 529596.2134 2259238.869 3035103.901 1026943.287 1009140.461 1757106.172 2175768.59 0 0 978477.88 895812.1683 1717673.627 833184.3736 956815.1389 2426800.275 2403437.726 1104910.582 2047079.816 931138.6845 647698.6358 3265922.343 2127947.931 8654186.824 906520.9382 2208960.54 1700421.227 1182257.029 4038326.277 483940.4058 4217103.275 1256556.702 1185334.817 1236423.916 346612.8435 1686677.542 1161414.18 641491.9754 783962.7465 1207470.447 692773.0023 0 1357184.146 C14400 123-Trichloropropane 2M+Na Unique NA 314.8811 54.6 4 314.9499_87.5 0 0 0 0 0 0 0 0 0 0 0 0 584755.8276 709341.0687 405593.5153 1809005.143 1204954.735 264960.4557 89912.80774 126249.1662 109188.0926 342086.1423 628852.9074 102227.4552 883254.9415 0 0 175059.7274 106621.8259 0 320447.1494 0 96927.52239 159818.3602 0 0 597628.0422 1865261.468 158465.0465 0 69122.25442 434457.441 0 435336.9796 188699.0812 226114.3993 0 0 0 0 0 0 95616.86315 105083.0502 252353.699 289714.372 190323.2317 44156.68168 223032.5061 426999.4623 292696.4122 381214.1262 1787511.297 883376.7523 0 108596.9768 291839.1365 0 666201.6319 259129.862 507418.5978 381255.8428 200212.842 206420.269 583472.0932 0 331150.0595 467024.4342 510034.2273 282359.0439 327309.7008 136921.8387 398893.2648 0 0 0 384469.4099 0 443072.165 240271.8824 341731.4698 0 325240.5585 195308.0152 0 0 0 0 0 0 161566.7421 188889.0787 475148.0723 377383.345 0 292510.7605 0 215810.2086 0 0 0 261497.5438 259713.3608 0 359714.8013 237496.889 330943.8164 263259.6521 746342.5023 295436.2025 215225.2306 157566.2651 777024.8753 687837.8021 314231.3807 296444.4618 389893.5966 228583.1485 0 2112413.249 276981.2497 253467.6167 479639.7101 208811.4433 1238567.566 283214.5768 307384.6544 197123.4721 234029.2387 2093290.814 174474.3373 144695.645 0 0 1527159.849 0 0 0 254414.2577 262597.268 284873.3247 364766.2637 246195.6197 331448.2599 0 0 0 0 278257.9351 439854.7638 0 0 0 0 0 0 283076.3978 237822.3421 254532.8905 269002.1128 0 665309.7732 271323.7909 204388.7377 103234.7536 0 0 243072.1279 0 0 0 514820.0828 255470.9614 489935.2415 281975.9174 219405.8312 222756.7341 386038.6793 290378.1899 0 121868.2526 C11009 Chlorbromuron M+Na Unique NA 314.9499 87.5 4 315.0035_17.5 0 191780.3567 232174.5418 178117.8907 0 232234.891 222364.1464 188377.2577 308434.0679 269939.2252 348471.4631 473042.859 422101.156 394173.7266 556986.2994 697209.3644 1077157.427 973353.1256 739437.9004 696750.4451 769495.1266 609312.7185 607839.1366 505828.0688 497778.08 817010.1878 431736.1407 540315.9887 685932.682 594665.4329 508434.6907 425278.4428 492128.4648 562364.6748 538206.0872 498564.2778 504657.5592 515185.5134 565974.0222 494162.1008 455749.4922 577574.3355 722537.1352 880604.9995 780858.3537 705742.8101 605887.4031 548729.7307 762276.4318 1176349.725 1050878.512 860716.9582 843978.1418 779417.163 679944.291 782518.5341 874465.0489 732359.0587 698563.8023 700135.6811 724819.215 652437.1002 572425.9648 1036601.966 264356.437 326104.4931 279401.7199 352237.1501 304385.6751 276834.9968 305904.2955 285372.7125 335522.004 344283.3498 309545.1312 368501.7332 348921.9199 345868.9905 351742.8244 382879.5662 346854.8896 408892.4951 351251.251 0 360076.1766 311279.6751 370680.7849 360234.3002 367319.3148 367909.6983 383313.0646 389484.2921 487639.0538 410280.7908 414827.7068 395746.8983 501177.5515 528597.8488 506434.9284 376486.7416 375480.4759 339890.504 277713.8947 353976.0435 337839.0884 324467.6378 238439.7329 190322.498 234339.2638 0 337941.0232 559153.2215 518782.6699 540773.3368 584932.0119 472702.6778 509042.7156 482284.9148 344527.1758 379606.9284 415739.4624 406522.4465 338859.1634 385112.1358 1064159.786 1099791.186 821255.4575 639382.6519 641646.6589 1007346.293 1023869.184 558028.4861 725545.743 662174.2613 528932.9073 571278.9231 581727.5153 545940.9419 529424.2295 513503.8632 529092.8051 483747.0708 507247.1363 499228.9902 691337.0698 660062.0055 582100.0109 440139.4298 436760.6249 430415.6204 333508.9695 302121.7873 306317.8064 233687.2949 268232.5862 288791.6804 257358.7197 312135.4599 438628.9429 487234.7963 428275.6307 324170.978 434536.6749 375330.8257 357700.9486 386388.4054 421450.6527 564251.6371 453750.2042 615895.6562 886671.0245 886798.5642 770982.4405 707262.1225 777123.1415 664222.2414 906811.916 735101.7796 1115403.441 732151.5723 677527.3602 581186.0424 640542.8204 659011.7013 682796.8724 637545.4354 678968.6797 463843.8391 437441.9033 575994.4933 713580.3397 - - - - - 315.0035 17.5 4 315.0149_91.1 2137301.178 0 919909.2151 324385.3778 264279.6179 1135051.015 704745.9393 375432.6711 267183.6747 460879.2654 657804.2703 0 440993.2685 1047339.804 682809.0094 751196.3509 169339.6735 101296.2123 560382.2674 595725.427 688457.6655 1621714.871 0 289976.4128 814747.8929 659966.8771 500280.2658 729399.0133 1106931.22 514525.1231 675585.1079 549537.5563 260388.751 378167.0695 1130604.463 3158318.452 633454.0043 677659.6642 316119.366 679157.0601 1224168.887 1083736.349 1346620.863 981668.6068 1148348.792 1323732.021 493499.3014 388798.6338 1254036.807 589384.1745 3793252.617 956419.6242 530853.3256 511191.1163 493926.4159 530627.0834 459904.4127 420685.2076 691080.728 473417.6651 523514.2904 775667.4364 1094576.326 836340.5577 845511.057 523666.29 423426.2534 699260.3741 676318.7502 492402.0263 534135.8152 553815.1575 551223.0363 543218.8927 728309.4406 960863.4175 603781.3092 536971.092 762755.3734 817217.5957 748440.8281 804560.1102 1390883.174 0 979370.4735 518075.3606 697710.2851 573373.2515 702697.9385 923429.3297 591401.9039 586116.4016 966111.5789 949057.0861 643829.9228 660207.6657 582154.9656 291909.6063 679065.3242 628965.3281 319117.7719 321032.1547 772317.5596 241893.3645 201324.26 594728.6429 784771.3035 1102255.88 1680679.805 334615.7262 0 536386.9725 2291182.462 981005.7958 260240.2452 439552.1064 559089.5014 523695.6402 531454.4456 914177.5981 320302.2962 310735.0827 284401.85 1450262.897 0 754410.8161 1026581.781 630640.4131 1051178.822 522436.7625 1253211.373 736854.0456 826777.0497 515690.2724 2454835.27 569162.6589 655534.2265 734686.4772 1357756.33 832650.1027 1068016.631 1094779.531 564665.1413 771948.3572 397269.031 361946.4811 725889.2021 823957.3483 343488.3766 350742.1254 937617.7834 364139.853 393849.8917 436212.657 745558.9741 1600026.793 1261684.909 165580.6221 198638.2094 347395.3698 2215538.404 0 1259562.112 539659.9565 484226.1698 415536.4001 372151.6869 316871.7376 357242.9434 1533632.094 636162.9661 98391.36141 8469.0621 790620.2369 815606.7153 985444.9469 539309.8575 158241.2319 1476254.723 660031.943 377890.4549 505452.1574 945735.0832 643739.6544 1210128.775 1113030.835 1198980.324 899108.4855 835439.6421 484108.4129 2750005.875 C19600 Calcium salicylate M+H Unique NA 315.0149 91.1 3 315.0572_114.8 0 0 0 0 541628.8481 324083.9385 850027.6845 0 0 0 660085.6507 0 0 1249115.661 0 917393.2441 0 509939.4301 458501.8335 0 0 365868.8109 608189.8347 0 906029.1173 980579.6137 0 0 0 0 0 0 1068490.324 1098123.563 0 0 0 1856218.014 638365.1928 472640.3746 0 0 1462470.337 1826786.564 1463183.41 1956362.823 0 0 0 0 321403.0887 393754.5244 837021.3181 1023270.568 2145092.703 497574.4338 0 0 585435.7741 0 735850.3455 0 0 0 0 0 0 0 0 0 0 0 874422.9624 837924.1216 0 0 0 579480.7053 0 0 0 0 0 0 0 0 0 0 738266.8627 0 0 0 2091522.466 2104287.629 0 0 0 0 0 0 488503.4802 536526.19 0 229020.5971 0 0 0 0 0 0 0 994044.9763 0 0 0 0 0 0 0 1347209.604 557749.8114 439686.3068 0 0 0 839168.3596 877330.5731 0 0 0 0 0 0 0 0 1282265.109 0 1145292.853 947651.2725 1296222.2 914841.1842 1214430.26 0 0 0 0 0 0 419489.3445 368333.9338 1961807.834 0 0 0 1056175.564 0 0 0 0 0 1963365.217 0 814961.2114 0 0 0 0 385069.9991 355543.9512 1767294.658 0 0 801104.5629 0 0 0 343525.8809 0 0 1406950.611 0 0 0 0 1390789.363 1161175.971 1254157.34 0 0 0 170963.9404 C04376 5-Phosphoribosyl-N-formylglycinamide;N-Formyl-GAR;N-Formylglycinamide ribonucleotide;N2-Formyl-N1-(5-phospho-D-ribosyl)glycinamide M+H Unique InChIKey=VDXLUNDMVKSKHO-XVFCMESISA-N 315.0572 114.8 3 315.0855_10.7 0 0 26212.48166 0 0 0 0 0 4673037.945 0 0 0 0 0 21524.40766 0 0 15970.6678 22895.4573 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259594.3593 165283.9399 131946.2494 239175.2927 104065.8823 0 166246.5105 0 96112.82177 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134653.686 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217317.3318 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2483964.467 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29600.05506 0 0 0 112061.3832 0 128151.5285 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112089.9524 108032.3168 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137432.421 109512.6069 0 225141.7524 246261.2925 0 C10407;C10471;C10516;C15100;C16418;C16753;C17784;C17785;C19584 Ventinone A;145-Trihydroxy-7-methoxy-23-dimethylanthraquinone;Irisolidone;Pisatin;()-Pisatin;6-Hydroxy-2-(4-hydroxyphenyl)-57-dimethoxy-4H-1-benzopyran-4-one;46-Dihydroxy-57-dimethoxyflavone;Pinobanksin 3-O-acetate;Aflatoxin B2;4-Methylcapillarisin;57-Dihydroxy-46-dimethoxyflavone;7-Methylcapillarisin;Cirsimaritin;Scrophulein;Aflatoxicol;AFL M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;InChIKey=WWSYXEZEXMQWHT-UHFFFAOYNA-N;NA;NA;NA 315.0855 10.7 3;3;3;3;3;3;3;3;3 315.105_105.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 648370.85 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 949592.9754 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 786818.8931 0 0 0 999196.2352 0 0 0 1286945.726 0 0 0 0 0 0 0 0 1585166.451 0 0 0 0 289849.4371 475660.4391 915495.8715 0 0 2226172.133 790624.6941 0 310360.049 0 431756.0633 719760.5316 309794.6692 0 0 878221.3927 0 1226368.172 2289340.579 675904.4338 1412983.666 4842878.572 0 2358868.053 827544.7068 2681398.001 365680.1123 4045900.127 456652.5697 598665.5784 831020.4397 1547263.504 1388085.878 1922671.986 1965078.319 0 0 0 0 0 0 0 0 646963.5481 0 0 0 771323.4741 1659726.678 0 2747300.474 528507.3304 1240792.685 2246762.9 2066072.495 1615985.082 1447506.472 0 2417644.033 0 0 0 2890085.3 1825072.686 779473.0583 0 1446547.093 2485528.174 2061157.936 2208704.926 0 2518743.71 1634280.27 2284425.71 2805609.251 411785.2252 1077597.926 2759101.865 1663796.685 1245813.921 0 0 0 0 C19808 Glucovanillin M+H Unique NA 315.105 105.3 3 315.1275_78.6 45209878.83 0 0 0 45731520.74 42036447.54 0 13937997.47 69894572.55 55938528.25 69452908.04 152808607.8 199324491.5 33664566.45 25803589.8 125104531.1 73383494.32 0 27858347.92 48405297.36 50870449.05 71546975.73 83017282.26 62815652.22 41219187.15 40357782.01 104541428.5 55771827.62 97807720.65 73579382.83 79381325.55 34811268.66 88051820.92 93669285.14 53819154.59 112980161.6 124015727.3 159955775.6 47749481.53 70391255.65 103135002.1 135220804.7 44425311.64 80661993.31 45329994.11 40187924.97 0 0 0 19739311.29 21220168.17 21703153.66 20447306.39 20130012.28 43496285.6 24279400.81 45307732.45 36029886.49 34438343.63 132362622.2 43181236.69 60282191.38 116148340.6 68916274.1 74176977.95 43720218.3 27686588.66 91272795.94 77792326.6 109566195.5 51945138.61 35189844.37 20563387.65 20749492.27 75905666.42 61566944.75 44663983.64 49835874.94 36451878.25 67148830.46 67769678.14 41150113.36 80988260.91 177691226.3 52730971.44 302194107.8 71463198.22 44929285.54 42343409.07 86197432.77 31349375.49 64771032.66 42245311.62 39734251.16 21242080.44 21493544.15 19363207.99 15488825.18 17350873.84 17034768.59 16038782.27 15736197.9 58875192.79 29448761.42 174872046.6 34492954.12 72593834.41 30540339.22 39569223.91 68041608.36 140339138.9 36414998.84 55259469.18 56082297.3 52956521.48 39414666.48 40882608.3 60314189.55 65508493.28 61592938.22 15321581.54 15192747.46 80459760.75 72849979.81 158604403.3 66479473.93 69663629.64 44454400.69 181359453.1 191057621.6 56854689.56 66693413.79 113068700.1 31831269.1 197557659.2 34055861.97 38109134.16 62986477.84 47505106.05 32246080.04 30623105.96 31278006.95 16219590.19 16095782.25 15491127.14 3366445.987 6176999.653 6316606.383 2912835.605 3225489.886 23454191.7 13876644.62 19860718.56 15058627.35 61241348.38 56387855.78 61406942.81 147577376.3 58300495.05 120085886 62690522 130059060.9 57355766.5 73457657.08 75932873.97 83368332.8 38087330.02 2916838.705 2798956.611 71393101.33 88783790.28 130221602.8 19805091.8 73600720.46 164306508.6 143480266.2 75556600.68 60580413.89 131264306.6 70024029.49 164797124.3 96341987.83 62071128.06 66471632.8 125168537.6 24312189.2 23205487.57 6561321.017 6583250.484 3985675.226 57775855.46 C00303 Glutamine;2-Aminoglutaramic acid 2M+Na Unique NA 315.1275 78.6 1 315.134_36.2 2913850.096 20239769.01 11735142.87 12401826.81 0 0 0 1945112.649 0 0 4610844.107 0 0 0 0 0 0 0 0 0 0 2343263.301 0 5011039.003 0 0 0 0 4076137.515 0 0 0 0 2961735.724 0 0 0 0 0 0 0 0 0 3522935.045 0 0 11642483.35 12234852.13 24865688.31 11817562.72 11172882.48 10937067.09 0 1044726.677 1700800.755 0 1981508.798 0 0 0 0 9531737.063 2734389.144 0 0 0 0 2702912.817 0 0 0 0 0 0 0 0 15091056.65 9232198.647 0 0 8660833.436 0 0 0 0 0 0 0 11898969.41 0 0 0 0 0 12025872.94 11688913.31 13237179.18 17568830.69 13339175.39 13026057.11 0 0 3173589.325 5169259.244 0 0 12727037.31 0 0 0 0 0 0 0 0 6062150.225 0 0 0 0 0 0 0 0 9096622.701 0 0 0 19674995.44 5710440.689 0 3048823.888 0 0 0 0 0 2882344.134 0 1016279.963 0 0 12266451.32 12642870.72 21741586.03 16099254.74 10952042.37 13879526.33 0 0 0 0 8555324.627 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4137832.934 0 0 2833828.497 0 0 0 7853142.3 0 0 0 0 0 1550309.558 0 0 13985476.5 13011775.11 20693027.43 6405585.647 C00468;C01657;C09569;C09930;C13101;C14261;C14485;C14590;C15089;C15215 Estrone;3-Hydroxy-135(10)-estratrien-17-one;Ac-Tyr-OEt;N-Acetyl-L-tyrosine ethyl ester;Ethyl N-alpha-acetyl-tyrosinate;Longifolonine;Goniothalenol;Altholactone;Hexestrol;Exestrol;Trenbolone;17-beta-Hydroxyestra-4911-trien-3-one;17beta-Dihydroequilin;Estra-135(10)6-tetraen-317beta-diol;6-Dehydroestradiol;16-Dihydro-1-(3-methoxyphenethyl)-6-oxonicotinic acid;3-Hydroxyestra-135(10)-trien-16-one M+2Na-H;M+ACN+Na;M+NH4;M+2ACN+H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+ACN+H;M+2Na-H Multiple InChIKey=DNXHEGUUPJUMQT-CBZIJGRNSA-N;InChIKey=CAHKINHBCWCHCF-JTQLQIEISA-N;NA;NA;NA;NA;NA;NA;NA;NA 315.134 36.2 4;4;4;4;4;4;4;4;4;4 315.1506_19.5 5435337.901 0 0 0 453283.8238 0 538861.9096 444073.5784 0 0 0 0 0 602692.4259 0 0 0 0 0 0 0 480777.0212 0 0 1139070.809 0 0 0 0 0 0 0 400834.1449 0 0 0 0 515168.459 508682.8346 0 0 0 0 0 0 0 487300.4204 0 0 150125.6127 113345.5904 3814123.498 516749.9562 909587.7878 0 174614.2477 0 0 198182.1797 0 0 5362419.659 0 0 0 0 179870.0145 0 0 0 0 0 1391176.232 1079259.242 0 0 0 183354.7208 0 1623645.849 0 0 0 0 0 0 0 0 146945.0488 0 0 0 1119245.691 1077340.593 107152.0512 0 0 0 0 0 766217.0692 890427.7068 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1413965.546 1036638.667 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323769.8188 0 317191.6321 1426553.408 867961.6866 0 3502987.821 6246716.209 0 0 0 426823.6643 431250.6521 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 520570.4391 1201525.247 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330056.7672 429672.0775 0 0 0 2684612.534 C18770 Triazamate M+H Unique NA 315.1506 19.5 3 315.1742_253 0 753773.7133 1911259.752 1687316.647 1825429.207 1100112.066 1571143.87 1448858.748 1094865.282 1100897.374 1682180.495 1450187.216 1343891.177 0 1515463.154 1160138.815 655050.3844 1498939.013 0 1546134.244 1474831.403 1352157.425 1116242.033 1308276.845 1986914.195 1549634.715 1308697.095 545426.9099 551479.2552 833766.5943 525922.0392 1464027.713 707613.6628 1174075.639 1037784.58 1252920.43 574507.6354 1405351.583 638959.6572 1051134.828 1016883.267 1040700.753 1104810.12 355821.6935 798983.3935 1607001.997 1372019.001 1368058.027 1204334.834 1749116.512 2540233.223 2190523.193 2065631.629 1856144.798 2267844.907 1073240.343 1400295.241 1881817.366 2241239.219 1810834.846 1104654.015 1348692.938 517251.0801 0 387666.6207 865777.0282 858062.9733 852111.5459 477138.1184 602275.371 759133.0956 873298.131 925141.7795 302125.8259 520108.913 611012.1967 967602.2746 444221.9322 849519.0998 540074.9669 731382.7235 323954.7061 641935.8877 0 772380.4114 0 0 640108.5808 723651.2967 559354.9859 952487.3242 1024150.451 798696.3607 578613.9103 632193.1979 774215.0083 656128.8865 756055.9783 1728464.8 1156729.903 1121743.381 915561.2384 652901.1602 1621716.425 2334468.093 813716.4797 1674459 1453502.262 0 0 0 0 0 772279.8345 0 349654.9347 695017.228 501918.1162 323572.1335 0 1904970.91 747871.0343 0 0 0 993670.4399 0 0 0 0 711043.9898 477783.817 0 0 0 568314.8403 1054438.917 960456.1412 780254.3494 815348.1996 417120.7167 762504.801 707188.9416 0 779527.1169 1520985.25 1660061.61 964596.2723 669867.0615 903772.0092 436584.8619 933226.4757 706138.3414 918637.4621 2342154.192 0 0 0 0 0 807363.008 0 0 0 0 0 0 1016334.489 660326.1049 0 0 0 0 0 0 0 656084.203 0 927569.7205 939926.3339 0 0 0 0 590159.1013 918275.205 1002461.256 1130838.119 0 1422941.536 0 C11362;C14387;C17232 BQ 485;Perhydroazepino-N-carbonyl-L-Leu-D-Trp-D-Trp;Phenothrin;Sumithrin;2-Oxo-10-methylthiodecanoic acid;10-Methylthio-2-decanoic acid M+2H;M+H-2H2O;M+2ACN+H Multiple NA;NA;NA 315.1742 253 4;4;4 315.1747_11.6 556779.689 1207280.534 775059.3895 1043755.257 1079292.041 1181873.825 1272209.459 1182733.885 846496.1314 1160677.702 1282854.535 1397233.894 1704843.812 1286310.303 718369.6148 1141713.249 712690.8031 978050.8111 657107.8058 1318701.01 1618484.985 1426077.392 1155876.203 5581389.741 1798924.201 1330417.494 1206070.239 339463.5664 858783.6892 722358.4991 0 464968.4958 573820.0059 1045283.869 1320597.972 750046.0486 708992.6312 675586.5882 798217.1745 853827.7766 624387.5679 600598.7559 0 0 1208313.986 600733.7603 170152.5099 685782.2247 264025.0005 1212407.151 939499.9934 925730.6364 1096463.45 1105351.147 643156.7382 1161260.536 1150817.599 1448097.7 1078512.457 1180878.773 1014257.356 1218810.592 733998.0461 0 530702.2429 504512.5584 567675.1473 392811.4789 488849.5766 513078.7187 639921.44 628046.6568 656129.2542 726805.5943 503923.8262 657231.2583 662427.3362 614749.9941 521923.9396 541077.5505 299591.0379 611026.8146 730134.3872 0 559791.2139 0 0 282085.2128 545269.1529 491440.1406 668982.1728 588861.9132 596274.1015 474618.9154 479744.0416 6797233.083 532012.3559 500161.6769 3059965.74 3074626.416 556228.6027 542770.9822 519510.1459 1470017.13 431403.0728 506121.0848 497727.372 505476.7552 0 525425.599 0 2723320.318 0 469832.1811 0 0 417794.6218 419342.2686 395183.7536 0 528663.9062 504333.6725 0 0 0 487197.4273 0 0 5655413.608 0 487370.5556 474435.9083 0 0 0 451040.1318 475029.1067 442816.8563 476450.0149 489577.9098 422130.3909 463564.5765 3162583.043 474917.6177 426090.6856 363102.3087 370564.5782 2352495.915 474155.7895 458150.1238 440430.7009 412727.4466 431635.1059 430258.0405 356633.6856 0 0 0 0 0 390809.6169 0 330457.4932 0 0 0 0 399951.2918 385776.5216 384014.8635 715166.3563 0 0 0 1260654.867 0 427563.332 0 428429.3855 798170.5028 0 0 0 415059.0058 817514.6027 397850.9149 396129.3697 7223203.138 7282074.713 365671.2378 411088.1541 C11362;C14387;C17232 BQ 485;Perhydroazepino-N-carbonyl-L-Leu-D-Trp-D-Trp;Phenothrin;Sumithrin;2-Oxo-10-methylthiodecanoic acid;10-Methylthio-2-decanoic acid M+2H;M+H-2H2O;M+2ACN+H Multiple NA;NA;NA 315.1747 11.6 4;4;4 315.1952_26.4 2202447.335 11196680.23 6556234.735 6743475.962 2217260.616 1895104.606 4593381.249 0 0 0 0 0 0 0 2731017.263 2808863.957 0 0 0 0 0 0 0 0 1647155.098 1719705.529 2501773.026 0 0 0 0 0 2340574.814 0 0 0 0 0 0 0 0 0 0 1911830.227 1762849.629 1293155.779 6357009.82 5957025.275 12571978.46 8772798.739 5393499.824 5930557.599 635471.3463 2261451.059 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44461.74621 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5387366.201 5852243.192 9873144 8622831.517 6803357.559 5621828.525 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348161.8962 0 5246001.159 5935511.875 8484620.463 8982992.165 5845195.608 5441696.123 1233065.213 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5569793.572 0 0 0 5614533.108 3525617.626 10163516.65 1725289.998 C09119;C09194;C14670;C14930;C14999;C15228;C16678;C18015 Jatrophatrione;Taxodione;17-Ethynyl-10-hydroxy-19-nortestosterone;17alpha-Ethinyl-10beta17beta-dihydroxy-4-estren-3-one;10beta-Hydroxynorethindrone;3-Methoxy-androsta-35-diene-717-dione;10-Hydroxyestra-14-dien-3-one acetate;beta-Estradiol 17-acetate;Estra-135(10)-triene-317beta-diol 17-acetate;17beta-Acetylestradiol;all-trans-4-Oxoretinoic acid;Momilactone A M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;NA;InChIKey=GGCUJPCCTQNTJF-FRCNGJHJSA-N;NA 315.1952 26.4 3;3;3;3;3;3;3;3 315.2204_32.2 0 0 0 0 0 0 465250.8994 417989.9132 0 2575909.176 7948909.982 0 0 810584.5025 6613521.957 484392.5119 0 2440478.881 1555128.524 2296617.036 0 1115916.311 0 4096436.907 0 0 3523228.487 3251503.385 0 0 768202.5339 2023079.288 0 0 6154917.673 0 2880665.258 2908061.951 838691.5788 5056479.171 0 5652395.262 0 3027546.129 0 0 0 0 0 0 0 0 0 753923.9396 1445834.205 1335308.906 0 1795811.093 0 4245711.14 1664582.395 1368110.099 1476657.451 0 2525777.636 1794441.207 1087746.87 2726223.759 4827552.287 905726.0655 2791397.116 1649380.045 0 0 1889682.034 0 3890584.948 2385508.79 3386447.88 0 1629853.791 7411393.655 2528070.233 6647953.342 861728.2835 9979653.105 3468438.498 9353960.278 1548513.841 4758449.648 955294.7896 2390911.857 0 0 0 0 0 0 0 0 0 0 0 0 11585827.66 0 1241029.351 3670132.558 3578059.05 0 0 0 1620790.471 2569446.204 0 3489132.74 1445898.519 3911159.653 0 0 0 0 0 0 0 0 1889245.331 0 0 0 1361243.631 0 0 1966459.839 0 1649428.866 0 1730372.394 2581068.131 2828650.416 0 0 0 0 0 0 0 0 0 0 1022895.221 703791.2511 0 9487088.796 1467492.236 0 0 0 2007914.316 0 4327839.381 0 0 0 0 3619755.904 0 0 0 3839107.094 0 0 2271450.766 0 4936079.169 0 3042951.066 4993740.049 0 0 0 966140.2458 3477163.37 0 2372146.697 0 0 0 0 0 0 C07052;C10747;C16575;C18435 Ipratropium;Albine;(S)-26-Pipecoloxylidide;Siduron M+H-H2O;M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple InChIKey=LHLMOSXCXGLMMN-VVQPYUEFSA-M;NA;NA;NA 315.2204 32.2 4;4;4;4 315.2358_31.2 15304263.73 16148803.62 14172816.43 14531359.58 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14337466.73 13699229.63 12794351.1 9189643.151 14523523.02 16912661.63 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14497247.48 17171832.57 10569251.99 8253616.798 16707876.89 12735831.84 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15192267.45 16533878.31 8436438.153 8844950.534 12149356.01 14535617.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12398262.83 14434636.15 8951756.999 22097568.47 C05476;C05483;C14594;C15368;C15403;C17496 Tetrahydrocorticosterone;3alpha20alpha21-Trihydroxy-5beta-pregnan-11-one;3alpha17alpha21-Trihydroxy-5beta-pregnan-20-one;Tetrahydro-11-deoxycortisol;5beta-Pregnane-3alpha17alpha20alpha-triol-11-one;Pregnanetriolone;(3alpha5beta20S)-31720-Trihydroxypregnan-11-one;3alpha11beta17alpha-Trihydroxy-5beta-pregnan-20-one;Tetrahydro-21-deoxycortisol;(10)-Gingerol M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple InChIKey=RHQQHZQUAMFINJ-DSCSGEDNSA-N;NA;InChIKey=UPTAPIKFKZGAGM-FAIYVORSSA-N;InChIKey=WKFXHNDWEHDGQD-ZQRGSSBZSA-N;NA;InChIKey=AIULWNKTYPZYAN-UHFFFAOYNA-N 315.2358 31.2 4;4;4;4;4;4 315.253_13.6 5508605.827 5464021.976 2770332.839 2623615.894 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 935856.9192 1657722.453 4412794.361 2491014.996 1325753.523 1733870.791 229061.0882 207998.9358 0 250354.809 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201843.3436 229642.9435 0 0 0 302227.2847 0 256169.8398 0 0 0 0 192941.7974 0 0 0 226004.4201 0 200679.6332 0 223995.762 227052.2625 1919768.668 5803183.683 4996077.4 2778518.618 1153758.226 1005566.69 427173.4255 423350.7961 403116.8968 394634.4763 0 410886.5686 0 0 0 427915.3174 0 419783.5018 0 0 0 0 0 0 0 0 432503.804 430708.47 0 0 0 415270.4617 0 0 0 0 0 417019.4922 0 0 0 0 406520.2796 414849.7358 0 0 404962.2327 427463.3772 1518367.244 9663339.383 2342447.733 3849215.086 809834.4435 2844146.876 15611.37677 0 0 0 307451.1245 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16032.15976 36089.91203 0 0 0 0 50279.25584 0 0 0 0 0 0 0 0 0 0 0 71617.39984 0 1775544.945 0 3714043.006 9083915.758 C07355;C14828;C14829;C19620;C20702 (9Z)-(7S8S)-Dihydroxyoctadecenoic acid;(Z)-(7S8S)-Dihydroxyoctadeca-9-enoic acid;(Z)-(7S8S)-Dihydroxyoctadeca-9-enoate;910-DHOME;910-DHOA;(12Z)-910-Dihydroxyoctadec-12-enoic acid;1213-DHOME;1213-DHOA;(9Z)-1213-Dihydroxyoctadec-9-enoic acid;910-Epoxy-18-hydroxystearate;(8E10S)-10-Hydroperoxyoctadeca-8-enoate;(8E10S)-10-Hydroperoxy-8-octadecenoate M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=XEBKSQSGNGRGDW-YFHOEESVSA-N;InChIKey=CQSLTKIXAJTQGA-FLIBITNWSA-N;NA;NA 315.253 13.6 2;2;2;2;2 315.2718_12.7 0 4018571.17 1460414.936 1986262.564 245820.0648 904692.9362 263514.116 250344.2857 257781.397 255327.3065 264391.5299 193252.1896 257838.991 226229.9666 218379.2848 277909.3646 237963.8513 257050.5713 755811.4441 221636.763 312817.8425 309433.1369 271028.6701 1491968.318 861881.0633 1411252.103 1614660.155 1824568.845 315312.6068 0 269408.5538 208402.8309 210109.5008 278004.0531 304438.8902 285237.1449 215804.8 998867.2773 302438.2305 345199.3425 313550.2951 2684761.253 310671.2454 300142.2795 321268.8687 272640.977 8906013.014 1399983.526 1979128.391 0 0 0 0 0 0 0 0 0 0 5921183.667 0 0 3162310.031 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4288716.761 0 0 9358039.135 0 0 0 0 0 0 0 5710837.029 0 5505586.856 0 0 0 0 4199931.147 1393707.376 311293.071 574949.706 269819.642 279717.8735 233769.6311 268111.6678 4783278.034 282472.2591 233816.1045 1608989.735 0 278815.1349 241366.0613 262098.0677 311859.1051 1179225.394 0 1041895.975 751549.167 1498917.13 286180.2611 0 272147.2619 273224.048 278660.6791 0 266046.7899 269962.7073 0 221988.1629 266707.4414 220942.9665 230748.403 245495.8172 0 0 258688.9536 685665.6488 282489.5727 273673.2911 306303.253 941536.4668 274274.1044 261711.0929 6123991.318 9047401.351 2784430.011 1408446.973 90984.85573 5354662.411 58409.60318 46669.5087 0 45602.44009 61726.00783 3697088.656 622118.429 52282.31987 58880.85856 41607.6424 0 21244.29024 1827764.886 0 49212.82882 23367.82973 0 0 0 39347.70862 36963.90515 0 643360.0173 0 0 46344.41956 1659938.79 0 1278366.038 1797858.199 48996.88265 34196.51852 42953.41783 2230966.526 0 8007.987471 41798.81463 28814.93077 37344.04748 485797.2139 7637878.326 796297.8014 6356487.477 C07674;C15373;C16527 Buformin;1-Butylbiguanide;5alpha-Androstan-17beta-ol propionate;7101316-Docosatetraenoic acid;(7Z10Z13Z16Z)-Docosa-7101316-tetraenoic acid;Adrenic acid 2M+H;M+H-H2O;M+H-H2O Multiple NA;NA;InChIKey=TWSWSIQAPQLDBP-DOFZRALJSA-N 315.2718 12.7 4;4;4 315.2801_26.1 0 0 0 0 636854.1228 0 1287816.743 1601170.941 900079.2578 1847407.023 2765364.95 7026183.832 6610154.33 5654207.352 7430973.291 1509899.063 9749748.379 1296431.762 0 3191087.712 1727326.554 972733.5017 1400694.54 0 469036.8129 0 911585.2444 0 1292351.604 0 4893267.76 3265134.377 2191975.037 1545456.462 0 0 6012313.251 0 1748971.483 1431258.602 5178766.815 0 1154269.907 5312552.118 543498.1216 1159146.004 0 0 0 0 0 0 2472131.021 420108.8917 0 8224623.991 1076328.571 0 6529457.84 928091.3859 0 5105285.146 0 2751142.189 0 0 1724197.436 0 1779335.151 1211415.636 0 8075839.371 3089444.318 0 2473857.942 1151782.362 0 15481557.72 0 7759862.879 1477638.57 0 0 0 2059132.068 0 1650130.939 0 3564583.074 2050563.086 4882224.112 0 739037.4592 369501.6589 0 0 0 0 0 0 1085055.646 1114629.948 1328936.821 1624294.606 0 1632953.807 2043749.234 0 0 2966399.513 2482733.3 1425984.898 0 0 0 0 3913466.8 0 1341094.237 0 1839161.769 4773913.134 16113887.25 0 3861437.401 6263062.87 0 1759862.941 13132876.47 4900616.252 6730238.434 2041203.692 0 0 2863274.693 0 2338536.01 4890225.925 0 2916806.457 1524170.705 1612880.036 0 0 0 0 0 0 3325390.889 689169.3485 825248.0346 6008828.837 11447953.94 0 0 1530724.173 0 0 0 0 0 0 5442785.388 0 0 0 0 2426614.989 4664544.613 0 0 0 0 0 0 0 0 0 2192672.181 4472338.783 1240631.498 11359357.34 0 1351700.32 545216.9428 0 182699.852 0 0 0 0 C17535;C18726;C19638;C19639;C19640 Aplotaxene;Fenpropidin;5alpha-Gonane;Gonane;18-Norestrane;5beta-Gonane M+2ACN+H;M+ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple NA;NA;NA;NA;NA 315.2801 26.1 4;4;4;4;4 315.93_51.1 5676419.201 4641197.247 4082834.911 3586491.033 0 0 971983.7018 1652210.281 444357.6818 1197828.346 570519.585 2523136.064 1795606.205 1028464.326 499653.2893 1144782.691 1205436.584 553187.6028 356272.16 378454.9541 1201693.368 647450.5807 776604.1842 853334.948 0 0 149576.3795 1145615.65 1304726.618 0 423673.3233 2105865.405 1200817.174 1539963.49 1475843.027 1828618.902 1193594.174 1150309.896 202333.6094 0 0 948324.736 996722.2537 621103.5662 1589705.606 0 4059473.276 2828629.343 4803521.55 5790377.382 4884632.402 4254158.717 0 1140330.253 776100.6453 419103.8216 796265.6689 1576220.984 179893.5944 1514814.391 401424.9315 816818.5511 0 0 539111.4606 0 1970040.107 1263419.393 529162.3997 922794.4742 751230.9807 236147.2091 193153.5768 637431.9757 1108134.009 1750763.13 741224.1574 420375.6789 720372.5046 1558139.025 985114.0375 673450.3105 765725.7004 5163831.534 1985202.443 4046303.468 859594.1714 1245304.842 607787.4137 1005446.373 0 2335937.397 422425.0642 469748.5163 4538162.805 3794275.439 4821141.295 5896783.072 4570389.565 4333588.868 1197151.833 544971.4199 961687.5548 517959.1596 2809433.377 382242.8169 321872.04 360800.1775 534295.7682 370784.3662 5682158.69 690532.7995 827686.048 1251812.904 1109037.175 1938257.908 574445.8267 1106825.502 1383571.171 420168.5012 1021350.245 0 1496259.478 1171371.954 2660020.948 3353504.232 572144.1251 1021120.131 4361770.938 2600066.506 456610.9579 1039759.188 1966507.032 501800.3664 2038273.127 673518.9231 1455799.363 1076068.47 611408.2817 546907.5912 348172.8517 276792.8323 5376596.27 2698850.091 4152720.287 3645876.912 3515239.683 4531485.704 656594.0353 0 980538.2707 518600.4102 616823.8346 579482.3223 731788.5091 740586.0232 0 0 716352.7873 2274852.013 0 831344.6126 0 0 0 815947.1637 1077508.833 440771.1637 511420.4951 1624055.135 1205203.308 1823137.247 860156.8476 787489.1976 1282330.559 2852862.497 817914.1248 687646.2115 2085911.053 1432408.745 938137.8769 2553493.499 841128.3878 666044.6407 1048590.611 563864.3958 579648.8254 3333727.083 4935258.695 4312231.527 4942601.515 - - - - - 315.93 51.1 4 315.945_50.7 0 0 663208.9095 0 726456.0694 500266.688 446089.2881 765209.749 1168230.305 3220319.095 1011094.431 159842.8606 0 2512540.845 0 570178.0138 1813829.353 454280.2157 571826.8564 573400.6492 0 905902.4772 731181.4506 1153453.514 0 851164.2056 0 0 413542.7215 1321805.57 798092.7885 0 315361.6631 0 0 0 0 0 682125.9446 1156914.557 544228.0684 0 676824.6818 1117852.423 279255.738 834275.0142 0 0 0 915530.5564 1482706.332 1592474.175 424150.1129 430621.5176 551884.0127 0 345208.0055 0 706574.0144 2311268.224 0 0 0 0 0 0 443576.0722 0 0 0 0 0 1371015.494 268955.2239 0 0 395246.9153 0 0 2207049.413 0 0 0 0 0 0 0 0 0 0 0 0 581329.7735 0 1117014.003 1010487.507 0 624490.2284 2423541.774 0 452968.3462 726458.1844 0 0 0 0 0 0 726188.3762 0 0 0 0 726093.4025 0 0 0 603920.7952 329476.9233 0 401189.76 2804273.645 0 0 0 1857404.083 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1198121.21 0 0 0 0 0 1463664.546 340900.3388 494802.8582 0 0 0 0 0 0 0 0 0 738732.8986 0 0 0 0 0 0 0 0 371517.8174 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C16182 beta-2356-Tetrachloro-14-cyclohexanediol M+ACN+Na Unique NA 315.945 50.7 4 315.9535_52.4 5849821.801 0 0 0 1355238.087 1642934.606 320419.7735 456732.2258 731839.0832 0 926841.2442 2462328.448 0 1901646.972 2328954.051 3291577.936 2802537.699 835299.732 2482780.352 1294764.467 1615908.551 1367339.457 2562648.042 624895.4974 2309073.248 4399935.881 2125361.233 1899782.198 679892.2597 634349.5545 546800.5571 1153625.692 1918032.378 596282.5609 1767165.677 0 3372146.781 581834.4855 1846916.291 2313773.149 1870552.602 3553783.103 2807009.42 2410962.59 1845689.462 3613649.799 0 4275545.161 0 0 2497936.87 4269487.269 1268305.586 1555292.648 287443.1697 1060194.64 310418.1731 554521.0599 2607905.207 2953304.135 326486.6142 1563764.976 3801350.724 1778111.559 1093150.223 1114162.186 1242996.261 1412206.625 4395852.96 2403432.569 1814391.069 2070632.222 1855534.891 1839690.569 2969240.151 1540855.264 2114750.385 1325754.249 1877965.253 1726783.505 2744371.213 995493.9224 2231045.235 519311.5925 1762829.275 0 644247.4221 1202830.377 4147604.785 2670104.383 915524.8395 1823798.763 2923092.428 4840393.312 2961580.793 2559894.53 1833520.838 2151888.478 1007769.594 4344826.61 2806344.431 1805976.736 560604.75 549396.8589 662630.2132 2166986.866 647446.6653 974323.072 672797.0561 2415847.042 0 2056579.279 724456.4581 1718420.751 780534.6227 1098818.966 1966003.07 667446.0862 945108.5979 467001.9411 2412840.935 3328211.548 1233990.386 6020073.203 2550924.649 2659212.797 4390374.521 1568502.057 1306902.019 1343401.098 1524737.044 1830744.668 2154578.536 2632611.417 1488602.285 1791606.535 2831912.504 3055611.737 2463012.54 2603683.846 2515978.945 2743402.908 1180753.017 1314907.525 2940101.374 1658474.982 0 3181742.063 1839143.793 1399153.544 1901788.092 1011020.447 1036359.748 914942.5912 1378474.483 1540243.302 886969.1643 1383230.361 1246366.419 833165.0491 4245280.636 1826031.324 4054504.348 3460750.793 1925755.464 1218089.285 1369211.268 2378326.32 1745666.784 1982693.488 2520351.783 1604815.076 2047403.774 2806738.225 1428340.6 6917582.07 1134220.571 1144473.157 3479897.678 1464525.21 1514436.598 3495482.226 1040267.765 2058755.461 1258778.233 1770913.144 1958451.19 988388.8765 3694976.676 2028327.794 668119.9118 - - - - - 315.9535 52.4 4 315.9571_93.7 736819.9974 0 0 0 0 0 621391.8874 530665.1928 557623.6885 0 758099.1647 1718484.21 0 0 730397.1071 0 1328160.915 486868.7174 322753.8149 456186.4839 473527.229 0 0 1309063.314 0 0 1080171.577 0 1298135.438 0 1409635.57 430373.5366 743852.6423 1595465.925 248155.4134 1355355.126 842267.7503 1000810.596 482959.2302 654630.0092 1102987.411 517095.7521 404987.9821 304219.8139 251801.2382 0 0 0 446379.4553 1291124.902 0 0 286907.5499 443684.248 1432630.068 831069.4123 865725.6868 256263.4162 736024.5676 1716435.572 840023.1938 416165.5152 0 721140.9035 803013.3663 800023.5893 819135.3561 1205701.161 1455617.056 1614020.379 1219302.875 780763.2407 534389.1217 518153.5359 871785.1466 749799.4833 948128.1201 801791.6696 923673.0233 668151.6209 1103914.417 536728.4213 0 1277924.877 362043.2963 2324846.54 849067.6794 634734.5359 606525.3729 450722.4472 581366.4561 733864.9483 274363.4013 119339.8822 0 308790.5402 1172633.934 1152388.615 1065762.263 1276593.553 316369.7877 303538.8341 841410.8678 703707.4723 2093468.871 507188.5533 797084.0378 455148.4314 453387.1812 622677.369 1003223.122 168488.1372 739650.3578 765030.0714 1010518.83 743180.3361 820155.0378 425910.1039 737372.343 569395.1229 274740.1304 263987.2552 997487.153 807273.3129 717779.7629 1235000.892 314959.2133 466595.1801 2638171.406 1727866.391 503437.7791 1133895.685 919270.3271 403623.1062 1666806.7 480109.7743 939564.6522 456869.5369 324624.6395 279820.4024 151686.7943 107054.5497 892837.0119 1094349.223 1266620.351 1005190.953 1144161.314 1000976.625 558052.9286 547915.2312 435995.6699 477191.0788 574759.7193 500947.8031 534276.3189 646920.3171 610829.1088 1392684.042 959378.5365 1047444.984 432761.5273 620796.9516 0 0 0 871220.3947 722424.9797 509991.9405 451339.4807 489039.1985 443224.8485 745683.1875 561827.568 845309.4166 761009.5986 783532.046 505177.8737 686772.0792 1219286.22 527097.9586 739907.854 730662.2386 545018.3122 423940.4104 880213.852 423061.0329 423380.5806 1020550.23 1248526.901 1122828.125 3674614.394 - - - - - 315.9571 93.7 4 315.9783_69.3 54374.24177 3302311.196 1685420.267 1676877.684 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1463181.699 1575707.017 3391034.21 3101019.895 3133610.147 2065438.868 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347633.5137 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1436311.602 1310849.697 2612263.37 3442978.064 2056013.502 1954309.089 452159.8158 851766.3035 0 363388.8391 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 551198.8852 659396.4924 0 1124664.765 0 556504.5092 0 0 0 0 0 0 0 0 0 1156694.114 0 0 0 0 0 0 1813460.459 1624936.777 3289835.762 3047077.038 1924925.762 1732838.523 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336480.1304 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1645679.2 1738468.235 3343059.03 0 - - - - - 315.9783 69.3 4 316.0553_114.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 496106.6173 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1228430.038 1003715.616 1644637.571 612625.0853 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2728646.026 2376896.166 4220179.502 2260228.181 2142036.847 2002593.365 200715.2862 169707.6643 0 0 0 0 0 0 0 342594.5658 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269958.4505 0 0 0 0 0 0 0 0 0 0 3928046.62 4445060.339 5004880.064 3566954.808 3049171.816 3436068.984 0 0 0 0 0 0 0 0 400568.6395 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 868818.2366 0 0 0 0 0 0 0 0 0 0 3873568.796 3906593.988 3650942.188 389140.1161 C02088;C04208;C08559;C10374;C14951;C15457;C19959;C20381 Tos-Phe-CH2Cl;TPCK;N-Tosyl-L-phenylalanyl chloromethyl ketone;N-Benzoyl-4-methoxyanthranilate;Musca-aurin-I;Muscaaurin I;Morindaparvin A;12-Methylenedioxyanthraquinone;3-(2-Chlorobenzylidene)amino-6H-dibenzobdpyran-6-one;trans-2-(4-Methoxyphenyl)-3-(4-nitrophenyl)oxirane;trans-4-Methoxy-4-nitrostilbene oxide;Orellanine;33-Bipyridine-225566-hexol M+H-2H2O;M+2Na-H;M+H-2H2O;M+ACN+Na;M+H-H2O;M+2Na-H;M+ACN+Na;M+ACN+Na Multiple InChIKey=YUAYWSBSIJVIBS-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA 316.0553 114.7 4;4;4;4;4;4;4;4 316.1115_62.5 0 0 0 0 2047299.571 769358.0826 0 0 3306951.095 1751666.832 1284091.974 0 0 1399517.379 1012186.794 0 0 0 0 0 811748.3564 0 0 0 972940.3611 968684.975 0 1356869.888 0 0 0 1830905.202 1673992.963 0 0 0 1329045.231 0 0 1189832.204 0 0 0 0 2064044.112 1957531.558 0 0 0 0 0 0 3258336.766 948534.7699 468439.7312 946702.6018 0 0 0 952341.0621 0 0 0 1188965.864 2452943.815 0 0 706585.8492 2947665.49 719312.4802 642497.9328 3381370.356 2196748.203 2107914.99 1080114.756 1571541.99 0 637542.034 1001625.351 1055626.572 874209.1292 3775458.461 755785.1317 1291538.522 0 0 561098.6382 0 666986.9544 1093172.757 580625.4797 1492562.509 5714054.493 2542783.422 0 0 0 0 0 0 1805942.904 1586782.331 659533.0397 834053.1056 0 0 0 0 0 1073724.793 0 0 0 2292516.849 0 0 0 404477.9084 0 532385.6367 2625636.166 2278440.646 3663119.222 3045984.175 0 1061562.154 0 0 0 0 0 0 620463.6924 537975.0314 0 596716.1018 5895895.625 0 0 0 2175093.117 2163968.179 0 0 0 0 0 0 1847874.937 1814804.162 421050.7981 0 0 0 0 479006.0555 0 0 1406461.731 0 0 0 0 0 0 3136174.384 0 1804055.217 1987685.136 0 0 0 0 616002.2965 0 1360374.817 0 295771.767 2601192.917 3588598.343 0 0 255405.7455 0 0 3106499.733 3695159.987 0 0 0 0 C01418;C07535;C08026;C14320;C14321;C14435;C14525;C19195;C19196;C19336;C19341;C19497;C19998 Cycasin;Benzoapyrene;Benzpyrene;Oxycodone hydrochloride;Benzobfluoranthene;34-Benzfluoranthene;Benzokfluoranthene;1112-Benzofluoranthene;Benzoepyrene;12-Benzpyrene;Mefenacet;2-(13-Benzothiazol-2-yloxy)-N-methylacetanilide;Benzjaceanthrylene;Benzojfluoranthene;Benzlaceanthrylene;Benzoafluoranthene;Perylene;Anatoxin a(s);Anatoxin-A(S);Phosphoric acid mono(5S)-2-amino-5-(dimethylamino)methyl-45-dihydro-1H-imidazol-1-yl monomethyl ester M+ACN+Na;M+ACN+Na;M+H-2H2O;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+NH4;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple InChIKey=YHLRMABUJXBLCK-KTKRTIGZNA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 316.1115 62.5 4;4;4;4;4;4;4;4;4;4;4;4;4 316.1289_78.5 4595550.177 0 0 0 5066300.011 4053013.675 0 1615337.382 6846121.422 4914625.853 6999066.619 15939051.87 21377550.25 4454288.759 2380089.784 11998447.81 7281297.655 0 2642134.502 5297173.914 4847481.543 7304482.727 0 5721043.793 4192770.25 4143225.547 9340617.339 5281237.954 9765505.324 7172844.282 7705040.309 3130616.329 7746335.406 8780834.973 5396538.419 10947111.99 11651995.16 16742184.42 4980268.053 6187754.906 10210091.37 12891579.39 3990465.267 7879114.932 0 3982509.888 0 0 0 1462995.592 1552648.186 1604771.196 1571575.676 1571479.794 3702161.61 1902960.933 6062514.013 3071444.051 2929984.49 13088880.44 2981521.518 5687273.973 10929691.3 6413218.974 7032675.587 3827701.434 2280940.122 8719751.89 6721553.819 10807721.49 4693628.68 3295459.608 1631881.055 1647431.297 6708505.861 5745720.178 3823100.772 4464499.977 3794581.75 5852197.542 6163673.438 3614712.63 7811460.875 17350008.55 4768230.82 30506380.85 6355755.642 3888392.011 3760336.874 5904703.746 2673538.463 6004843.549 3547959.777 3402769.173 1643659.83 1598379.514 1427446.455 1265253.5 1552677.212 1457778.032 1324511.796 1382197.052 6587938.251 2818939.044 8308361.086 4236936.515 8443077.408 1414866.82 5384318.673 8076111.869 12126268.31 3898253.249 6434230.216 6270442.212 5908224.361 3990036.528 4433622.216 6695002.478 7671123.736 3523686.723 1355151.38 1335093.531 6909435.587 8461235.732 8243245.95 7279769.355 5797423.044 4879210.799 16424630.69 10167764.46 5341967.334 5452185.985 9619177.475 4589585.796 10491189.25 4664160.994 3201092.433 7139662.647 5041718.541 2113795.859 3189790.631 3487203.781 1308813.672 1345560.177 1268628.471 1530764.481 2448829.735 2414648.458 1386708.222 1359166.785 1248613.42 2906177.641 3264671.157 3117421.863 6141584.64 8544950.366 9025467.111 14030737.08 8633676.742 7122578.621 9235970.701 12799876.98 5984988.139 6985903.631 7082277.379 4400423.382 5983502.896 1438204.873 1370215.022 6369059.539 8335771.324 1798119.791 3424916.527 7497388.532 2524439.114 2157251.119 7226553.998 8482467.927 2582392.636 4340675.557 9289995.129 1727470.504 6551384.875 7563237.231 12658908.55 4284551.741 3125424.834 1852607.215 1774057.579 1485478.883 6138593.868 C09222 Melosatin B M+Na Unique NA 316.1289 78.5 2 316.1607_86.4 0 0 243913.9785 0 0 0 0 0 0 0 0 556419.4039 9412768.436 0 0 0 392839.6898 0 0 0 0 0 10044722.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8542512.291 0 0 0 0 0 0 0 0 0 0 0 0 0 1249038.095 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1347917.608 0 0 0 0 0 0 0 0 1833391.247 0 0 0 0 8586852.842 0 6794268.43 4491741.658 1340419.75 0 0 0 0 0 0 0 0 0 0 18018203.31 0 0 0 0 0 0 731424.6192 0 3060837.182 724203.7503 0 0 2432384.532 0 3514926.787 0 0 4433947.202 0 0 0 3996137.667 2748324.429 7660431.818 0 0 2662155.589 12419868.84 0 15289503.91 0 0 0 0 0 841265.5875 830893.9406 0 0 0 0 0 0 0 0 0 0 0 0 4168878.994 0 0 0 0 0 0 6337713.404 0 0 0 6619061.158 0 0 0 5718301.064 0 13619812.98 0 5889664.362 14758342.76 14285383.23 6606558.87 0 0 5646130.914 5987858.582 8310567.071 5237130.573 5085354.09 6167160.354 0 0 0 0 0 0 C03296;C03677;C11126;C11679;C18471 N2-Succinyl-L-arginine;(2S)-2-(3-Carboxypropanoylamino)-5-(diaminomethylideneamino)pentanoic acid;421-Dehydrogeissoschizine;Tebufenpyrad;1H-Pyrazole-5-carboxamide 4-chloro-N-((4-(11-dimethylethyl)phenyl)methyl)-3-ethyl-1-methyl-;421-Dehydrocorynantheine aldehyde;Ipconazole M+ACN+H;M+H-2H2O;M+H-H2O;M+H-2H2O;M+H-H2O Multiple NA;NA;NA;NA;NA 316.1607 86.4 4;4;4;4;4 316.1758_15 0 0 0 0 770409.0876 618740.6922 0 0 3025001.452 0 0 0 0 0 0 0 164437.6575 104632.627 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17524.68157 16520.98652 0 0 0 337550.0992 179154.7259 167961.6938 0 442557.7537 0 0 0 184348.5036 0 0 0 0 0 0 0 0 0 0 0 241894.9249 153935.692 151120.7054 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313225.203 151682.7827 164384.7246 0 159150.7985 0 737901.1208 0 0 110127.7365 117206.7332 107253.42 158075.6148 0 102059.7778 0 0 0 2700709.634 0 0 0 0 0 0 119815.2317 0 0 0 106327.7279 109337.0765 0 0 0 0 0 373174.6117 0 0 0 0 0 0 0 0 0 0 0 0 106891.2111 0 0 0 0 0 0 0 169314.6129 187759.8921 0 193881.7294 159253.5516 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207829.9927 180755.4142 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303687.5264 0 0 179125.1015 0 0 0 C04337;C10995 N(omega)-Nitro-L-arginine methyl ester;N(G)-Nitro-L-arginine methyl ester;Amitraz;Mitac M+2ACN+H;M+Na Multiple NA;NA 316.1758 15 4;4 316.1969_95.8 3027662.255 0 0 0 2131599.765 2245848.217 0 0 0 483033.6127 1471212.23 0 863727.062 497933.6309 0 807992.4943 286425.5485 0 0 0 1183860.57 1270932.663 891708.1983 0 2789777.384 1543056.859 410207.469 0 580447.2388 133369.9712 0 106167.0324 1638479.504 0 0 0 0 475833.3667 0 1080977.914 174708.7051 135296.8323 638935.3656 328707.162 1851730.585 1815045.692 0 280277.5134 735250.1986 886724.5075 0 1565338.439 562076.1564 559871.8366 271406.0969 0 0 0 0 0 0 0 998412.9004 292448.5512 537645.94 0 0 398509.8139 0 0 0 0 185912.271 247821.1432 0 251789.8136 0 0 0 0 0 0 1859738.914 0 0 0 170160.2586 0 194607.9992 1237084.951 0 0 2200120.635 2936636.364 1833602.513 2008734.822 534543.0393 724839.9202 604072.6776 566469.2555 290755.2627 270423.139 362396.2601 0 437444.8009 348065.6342 420462.6291 2844650.547 4142263.291 389352.5709 1871626.188 253183.9982 987136.2724 357003.8578 0 0 0 340600.5241 0 333975.7522 201795.7535 269976.7321 257267.8758 411576.2963 1229258.366 0 441196.4313 378572.1515 1125158.15 1365974.057 0 0 561252.9895 0 1022285.772 0 0 0 855792.373 0 1216348.524 1013533.625 676693.753 524963.7928 0 554803.5771 439365.7635 656382.3149 278240.5959 283023.2624 0 0 246501.2457 0 387571.905 1003936.786 1063606.347 652139.4566 0 953880.0829 1655394.597 2150602.675 0 532064.9095 0 0 0 293690.2936 276348.5072 3024751.263 0 549214.0787 290270.7087 611048.8725 789970.067 1241960.131 729366.2229 0 1108691.367 780131.4697 740355.2428 0 608040.3243 0 821979.4413 979819.3159 1031753.467 533453.1933 458053.8299 616774.2231 2089614.197 - - - - - 316.1969 95.8 4 316.2112_24.6 0 0 0 0 0 0 38865573.23 29237169.6 14401830.23 39473631.38 11795378.2 25614132.14 20984703.35 21961539.51 27157517.92 31002795.58 14574183.9 23863309.34 20198489.58 49818065.29 41847922.56 21631635.93 17453509.14 11549601.09 0 0 39251796.28 41669514.12 28315266.76 6577619.147 22643554.26 35772437.84 26960450.91 11363325.97 12557464.45 4412897.042 45157007.92 13227450.45 22347910.96 29083859.86 25392074.75 36522101.01 15663583.91 23105921.31 0 0 0 0 0 1128356.936 0 0 0 1053349.572 20281653.36 15195235.51 14059288.91 22364395.14 22488171.81 11465915.73 16264307.24 19264310.9 16328796.81 19438435.96 24549130.97 12482573.72 52730705.59 8473846.532 50034639.97 20569219.82 8040541.118 22379307.06 0 0 27971073.8 36166697.12 26229978.11 26012570.89 31937078.7 34911966.36 36144995.61 39146496.54 37769229.17 31286638.07 20777448.42 26830253.77 52203311.35 33174356.64 24807765.18 31135562.42 25642311.96 30494541.75 0 0 0 0 0 0 0 0 899930.7977 913216.4944 29348664.96 13023370.33 10179949.08 25529715.86 34401387.25 23089440.09 47484244.55 22118185.29 36159174.89 20755696.6 35761958.53 24473797.66 18410479.02 11453604.76 12188792.33 22925925.09 28977763.05 35577007.75 0 0 13721308.1 27044030.9 8276008.363 34365542.42 19161906.43 17324448.1 24364223.69 14478438.39 51639551.55 21855035.33 46377326.11 23095390.78 23575140.41 30526111.13 50795885.05 40591743.02 19919205.57 23336167.83 0 0 0 0 0 5053201.252 4576816.609 0 4542642.199 4646281.74 31955273.26 31297967.5 4575505.119 33846113.94 13439716.76 24870966.15 22598025.69 15423108.91 64029618.19 22651237.96 34654779.47 31723965.13 58421796.18 15638211.51 32277892.54 41237529.85 30743749.58 4596609.727 4576643.01 48088765.79 24692148.51 17803152.17 14291575.77 22972280.04 10538580.98 15359228.88 14637808.3 14982501.96 13151650.32 21586163.38 14113544.96 8638418.809 6815923.405 40417382.34 22568650.85 4530058.085 4551240.313 4725981.448 4542072.609 4533483.031 4519624.789 C12946 Butoctamide hydrogen succinate;Butoctamide semisuccinate M+H Unique NA 316.2112 24.6 2 316.2228_49.4 0 0 0 0 1736511.295 461768.4319 0 0 0 0 967889.7412 834523.7183 1705791.023 0 923182.4438 0 10821362.91 0 0 0 0 0 1239419.286 1455794.634 2145948.618 2042385.567 0 0 0 901870.4388 0 0 0 0 0 1213984.42 0 984837.9431 0 1162121.662 0 1296940.737 407316.0647 0 404707.868 1639085.896 0 0 0 0 0 0 0 0 0 0 0 5766073.769 0 0 0 0 0 0 0 1371398.727 0 0 0 1243717.392 0 1347595.277 0 1363726.092 6295255.195 0 0 0 0 1083236.741 0 0 1254147.679 1048595.694 0 1316443.48 1251767.664 0 0 1436905.046 0 0 2133128.124 1128630.566 0 0 0 0 0 0 675647.9419 0 0 0 5665653.224 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3673850.656 0 0 0 1522916.75 3942919.663 0 0 0 0 1866975.856 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1369915.36 0 0 0 0 2784181.15 1929327.369 489366.3028 0 0 0 1375972.343 0 0 1834719.202 0 0 0 0 855552.6915 1100160.464 9508011.314 0 0 1772279.135 0 953125.9945 480171.6167 342692.3681 0 1528237.017 0 0 0 0 0 0 - - - - - 316.2228 49.4 4 316.2483_22.8 52880628.18 43099675.79 50889693.45 50544916.43 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40587851.5 38924416.02 37998913.76 46544324.22 60425709.67 68529992.52 5032519.055 5053383.721 5481593.741 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5902732.786 0 5067525.303 5793565.242 0 0 0 5722862.657 6969735.297 0 0 5700509.625 0 0 0 0 0 0 5026327.543 0 0 5033811.8 5020483.189 69739016.46 71004800.68 43154146.62 43681558.27 69462321.39 62204646.74 3343217.199 3349756.939 4581363.9 3338973.457 5126972.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3355755.027 3414256.173 0 3387082.735 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3337134.456 3359956.786 66137303.46 53131934.34 36550108.45 29923290.82 56534854.86 64428979.55 5109633.517 5125258.878 0 5101474.181 8011032.442 0 5925658.819 0 0 0 0 5126109.618 0 0 0 0 0 0 0 5143095.009 5123421.494 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5144520.741 5098052.51 51926555.01 48473831.84 37835607.86 93665970.1 C03299 O-Decanoyl-L-carnitine M+H Unique NA 316.2483 22.8 2 316.2842_10.2 44770021.28 25140466.02 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1562328.134 0 0 0 0 0 0 0 0 0 40038375.1 0 22860949.79 16058507.73 48950589.18 55257370.79 460515.4675 229933.9889 495079.4288 361829.2013 563024.9438 453282.5667 519012.1829 495296.6496 487917.9094 519020.7979 521593.2959 663752.6553 600621.3822 475243.4108 498483.5811 463028.5836 438193.4091 449519.0462 479540.7532 466065.9834 411601.084 364538.9238 433825.6084 449075.3741 470991.2972 461119.2861 458785.7002 454825.2656 431565.7115 474405.6029 469827.3503 463707.3218 463926.0811 479339.5316 394640.9348 328303.0388 443207.3342 420731.4367 489611.0629 493251.5122 599894.0307 494879.4379 58247134.98 36879552.75 16237062.66 22815154.89 46513964.97 0 301649.0845 600455.9435 316163.0572 457046.0676 590952.0297 438752.7149 461802.3917 490700.631 554632.5972 435416.1694 496619.287 490005.8085 552457.7286 465183.4827 545147.8991 524361.9635 494918.0418 452855.2967 494401.8381 514503.6509 620926.3485 673595.2903 414951.0051 521614.3358 464914.4628 525735.6681 493250.2058 425692.3668 488931.9125 696406.5177 488568.561 455633.7132 527534.957 568009.7861 458268.4486 511683.7459 429385.0579 503937.1958 515368.3577 472875.8794 748688.525 561932.8188 30982030.46 58923705.47 22186877.71 24660313.64 50101584.68 0 801676.7657 1015176.753 793993.6745 870539.3219 876664.9761 858161.273 812529.5593 839518.1158 834689.2663 5738430.41 2115159.184 834919.7034 848966.0375 808817.1379 742709.4972 794557.4508 777185.8694 819901.1631 772320.4678 874210.0262 864151.0488 735764.202 0 838738.2054 792174.8105 837879.2311 778161.4528 795452.5798 807752.3595 804488.0985 933238.8771 782785.2927 817862.9866 11230753.24 726992.494 786726.5619 801321.1774 870132.0839 703109.2763 714605.3072 0 25285261.48 671778.172 - - - - - 316.2842 10.2 4 316.3206_25.2 28141963.11 21744614.81 10867375.59 10755455 13644053.67 13781465.3 18777379.81 19382543.04 18853084.42 20117481.72 19241731.79 19213774.03 15471298.75 16875385.72 23385226.75 20973294.81 20268874.95 21138948.83 16828625.81 21717895.69 20298023.38 15332391.03 25758342.64 15353162.59 13517386.49 12762970.86 19804428.3 11934188.07 19236859.12 4406802.438 18358973.8 19027687.46 22890985.33 19701969.7 16810677.25 4663554.007 19234204.67 19164464.58 22581008.83 18551463.36 23101009.94 27769077.41 23571873.96 22437345.17 13139441.98 13044449.11 9838573.565 10164173.27 20174955.69 14380702.02 8023505.34 7645886.881 9990818.929 10621680.98 20892718.82 26236729.91 24035297.85 19112772.52 17902608.23 19305092.59 21019883.64 18908281.92 17985070.13 21752340.63 19311136.57 19189033.57 23070270.45 27338407.63 20381646.27 23378883.11 15743855.93 20201799.12 10028268.31 9527497.607 20055725.57 21639982.52 21089773.21 25644193.44 19307910.41 18868197.4 22021869.51 22533569.19 16534163.72 18384180.87 18783163.99 19812765.59 19869967.23 21400381.15 20852360.8 19498686.19 23261742.18 22513474.98 10030786.15 9210149.734 9924832.547 7810116.129 15950764.95 21103941.8 7875891.124 10569313.04 9260304.856 9071718.44 20146607.37 19004456.03 23772685.76 22671316.9 17570262.07 15008626.62 11777747.07 22698485 18965131.91 19036203.08 17172838.37 16883688.36 17681736.62 21811159.42 21115078.1 16001331.01 16995623.02 20744666.49 9798945.752 9683665.901 21825207.17 21758112.77 23642148.14 21111795.85 22306858.56 17996448.26 22379300.29 23469198.6 22504766.43 25173573.7 18013641.85 17085951.71 23010004.83 18659437.23 23915668.44 21361093.04 22592086.45 20925236.44 9030106.919 8776451.603 9067329.791 8639427.101 21781797 17742358.16 9277271.042 11269495.05 12351214.07 12378025.71 20941214.25 21386358.08 20659624.76 24405831.94 19916009.42 21089382.96 9926827.265 8939366.145 19786191.43 22417653.58 18871374.83 17514315.95 22607595.84 20739069.98 13494439.76 21432105.25 18247738.13 12334112.61 12103556.68 17919087.47 20625188.09 14044270.22 19863566.11 16873575.05 20637349.05 21747628.67 17329936.38 14894995.31 20981530.03 17653142.89 19754693.71 15798399.9 19580082.97 26355677.22 25075408.51 11557776.13 11740007.65 11399535.84 11691696.31 18116922.56 31368226.76 C16535;C16794 Nonadecanoic acid;Nonadecylic acid;Tuberculostearic acid M+NH4;M+NH4 Multiple InChIKey=ISYWECDDZWTKFF-UHFFFAOYSA-N;InChIKey=BEOUGZFCUMNGOU-UHFFFAOYSA-N 316.3206 25.2 4;4 316.7763_57.3 201552919.5 148552206.9 144831527.7 142800479 300104944.2 303258422.7 224349027.1 273894524 279823182.4 321803507.8 300593748 293599691.6 265722727.8 296305628.5 263551479.2 325307690.4 272472174.1 247561981.4 309562896.4 261223367.1 272047790.6 350163162 187262189.6 274482404.8 296653989.1 300964879.6 249516383.7 260938241.7 310190134.8 316746761.8 290855652.2 276867422.9 274389178 311027179.1 290114992.2 271866490.4 283636776.2 291651395.3 241540176.3 277462279.9 303740332.6 330154301.6 341916633.5 318647808.7 291519425.9 293394784.2 136107271.8 135350096.5 128102283.5 137548074.3 150492226.9 154764810.2 211650401 209805125.3 292492107.4 266860563.3 267299204.8 276003216.3 278043120.5 288151140.8 277675136.9 294579906 372954001.6 310121376.7 293825615.1 260849912.5 267467553 278766471.9 284496109.9 278106253.9 282789478.7 296843058.9 186603787.5 190801427.5 284250853.2 337110686.2 307512077.8 253787462.3 288549519.8 284013550.5 287831226 307570034.9 300499106.8 320143845 305678645.5 311111101 290002869.3 294385486.3 282286212.1 325374264.3 274879465.4 284875249.9 271566132.6 266502428.8 130910973.4 131472052.9 117056664.9 130573918.8 151966148.5 148918120.1 191706911.2 187114111.8 308455243.2 281825026.4 287280297.2 281866391.4 291059387.4 331482801.6 323502269.5 251955587.4 288505775 249135763.1 339836633.6 288671564.2 257712593.1 281341200.2 275551223.4 290251046.6 285314114.2 290837658.6 186816868.2 187160805.4 287391699.7 289027115.3 288860609.7 292666190 290225009.1 301824087.2 357848979.3 295031210.3 317173330.8 279883180.3 308371884.2 272863062.2 333017977.7 281407561.3 280699147.9 282257256.5 319774288.7 294769877.2 243941890.4 244160175.7 142454851.9 142155140.5 133944278.3 148411250.6 173567537.5 173515749.3 196991104.8 199087660.7 301263213.5 245410313.5 241984551.1 244393763.4 282876054.8 288910313.9 289970344.8 281242894.4 254816897.8 274899812.3 328908884.9 345513804.4 301226159.6 289153797.4 289962029.6 279606108.8 279403271.4 199186850.5 196623060.2 318100812.2 301698572.9 289669094.9 221538020.5 278566320.6 320715081.3 382737271.7 302696743.2 258078004.3 285653068.1 286164539.3 286806936.3 288139937.3 302431048.1 295555335.8 312903061.5 253072844.4 251703676.3 171341253.8 171546237.4 151892809.9 263595608.5 - - - - - 316.7763 57.3 4 316.9121_79.7 752368.8852 0 10595.40621 0 1503232.96 1645834.075 1132693.398 2185537.361 2094805.122 2788884.7 2042374.26 1552537.012 1514848.461 1842209.513 987091.4709 4286083.675 2113035.724 1219232.719 2102767.065 1193560.809 595128.4414 1998832.449 730284.7395 1041232.736 1108394.597 0 2276113.955 812595.9029 2552127.938 1129074.688 1830987.74 2086186.271 1310766.197 2401867.198 1492809.826 0 1338259.034 1693275.98 1341318.359 820923.4879 2524883.977 1854314.964 1608309.752 1199368.17 817191.132 610342.2386 0 0 0 0 0 0 0 630029.7262 2627616.275 1039963.359 1579106.571 1798522.318 1340865.457 206261.1863 0 2746784.328 3196675.464 2271936.329 1322228.552 1405508.908 537891.4358 0 0 1711482.208 0 0 0 0 998567.499 2248186.995 0 0 0 695886.0253 762561.719 0 877105.9773 0 597214.9962 0 707869.7424 609980.6813 0 1634969.79 1185840.294 868003.1551 0 866625.7818 0 0 0 0 0 0 0 0 2175252.985 0 1903229.961 1408639.616 1174703.439 1472157.011 0 190288.9954 0 0 0 0 0 1310007.463 0 1445396.586 2104298.868 703806.7497 0 0 2142079.996 0 1945397.239 2003230.091 0 1656533.449 2904066.745 0 1626979.805 939214.0274 0 0 0 0 0 0 1357449.073 1517770.469 403293.7088 409170.3522 0 0 0 0 0 0 0 0 737334.4462 1487371.69 0 1770185.457 1669173.082 1740792.797 0 1393175.333 0 1221742.161 2034309.366 2233069.207 0 0 0 0 601684.3441 0 0 0 0 0 0 0 0 526135.2016 0 0 609556.0453 0 0 0 0 1421146.565 0 0 0 0 0 0 0 - - - - - 316.9121 79.7 4 316.9381_78 0 0 15531609.44 10887032.49 15719246.43 18317156.84 0 4025195.905 8001523.542 12434658.55 15450014.57 7605189.09 8018896.394 13013039.09 4485939.652 13775086.42 5679181.307 2352301.694 15044653.32 3409270.471 9987552.544 11997900.98 525514.1848 3709605.387 21003291 22295431.78 906930.3242 8362846.921 8440821.813 6421495.002 3176078.049 4125051.353 12186733.66 6401302.076 10261430.37 4151668.428 5239889.207 3852155.489 1668058.833 2162224.765 2600032.89 9421065.398 15613328.68 12459922.43 20207085.43 19837598.06 12733419.53 11463724.93 0 0 10961045.6 12885749.46 4304443.773 2975654.622 9377183.915 4405844.8 4324847.868 3198878.454 3990837.344 4722018.66 2364310.634 3960569.582 18617602.99 4863862.062 7189600.358 0 5025906.53 6385196.347 3892600.03 5036987.15 4971350.907 6038143.2 2698047.71 3200678.277 4302420.191 20486817.78 7336264.018 2773218.079 3741591.065 6632060.543 6564533.631 4838105.442 20181690.4 12738537.08 11963009.5 6804384.491 13940322.83 5645757.305 2964552.662 14894662.74 5118059.684 12783340.61 23545425.64 23086752.96 12645363.9 12537404.37 0 0 6356131.894 6977030.069 1838045.99 1013739.401 31465055.41 6851572.136 5884303.243 7232952.442 6084950.147 6198904.748 13128764.2 3848406.862 12824128.33 1162287.757 21875924.16 11430165.91 1394276.618 2724669.307 3869897.825 10770701.77 8532916.909 10724111.02 1180432.588 799174.1134 4969334.258 7863485.022 7026994.031 16150542.17 2908046.196 8317158.266 16338334.18 9697730.66 15891455.99 5910820.595 9842571.621 2675102.566 8348072.968 5827187.19 3235651.504 5102232.363 18217246.23 6218990.421 15834059.47 16681991.19 7780869.416 7373319.908 0 0 8775762.844 9382968.525 1097447.391 479896.5948 22338473.19 0 802639.3039 904321.7115 6708834.332 8939875.152 8473410.249 16423771.64 4275777.857 5258502.956 11830296.68 16266551.58 26526525.93 11710158.14 6903012.91 10379871.21 8710249.4 482385.2032 242997.2273 14065920.67 14799339.48 6390045.488 1006386.451 7716820.941 11395895.29 12800595.44 11132930.73 5119400.375 9568599.958 9402952.221 3069203.572 11737253.75 8553413.759 11881125.44 9356300.689 14420009.6 13476113.73 8866835.507 9517624.432 0 0 C13427 Pyrithione zinc;Zinc pyrithione M+H Unique NA 316.9381 78 2 316.9854_71.5 5539434.078 1281072.801 1411129.149 1046814.962 10408877.12 8296173.286 6808675.127 7489588.164 7544822.559 9103886.528 8945839.45 13202933.92 11223213.53 8013157.359 8661941.371 8872466.816 8153612.759 10286333.61 5073550.135 8907899.738 9333346.012 10954505.01 12817031.06 19291491.07 12525847.47 13315919.64 9030307.829 13835794.72 11096438.51 16732303.1 13186339.53 16018936.57 13263749.39 16515131.27 11939303.38 11597835.19 14374356.57 16769812.7 12857684.94 19566306.95 16551320.09 20693925.22 12103234.09 14010354.42 16924008.66 16204552.77 1741188.905 2000834.195 1625997.317 1692204.517 2036844.393 2053922.729 6754822.481 7547568.393 9576938.71 5760254.446 5746009.819 7504372.243 10338754.24 15516113.09 6953527.332 10839947.23 8040321.642 9812058.825 13175975.37 8086551.945 6615043.995 7938222.143 9309567.261 18536223.19 12975936.15 21672022.69 7746154.321 9393442.664 14697942.45 12018862.96 15826189.65 10388098.93 13920285.14 16875229.21 16838597.52 18805495.5 13816457.09 16614638.01 9659199.373 16383815.77 11565891.92 13596984.07 13286412.32 17853784.11 12365999.91 14431960.04 16235739.16 14332749.88 2440544.263 2422832.306 2352005.261 718375.0892 1150891.313 1110976.521 6525675.486 7595730.171 7895725.945 7467821.935 10582172.28 6942693.551 12104977.45 10494714.77 11434394.09 13762775.67 13323679.08 5363940.529 14082296.61 7282069.214 9073485.409 8467101.375 12822889.3 11914677.88 12291687.39 14317195.05 6933585.824 6997274.202 13430681.94 13604168.17 12448133.71 8514118.092 15219004.74 11300449.97 14919971.99 14788998.07 17072221.23 12102661.25 18482913.38 13791097.47 21018219.64 16571109.08 13440301.3 14240171.39 19164566.46 18211170.28 17455813.84 15422829.86 2648509.492 1287459.984 810221.3419 1571022.093 2474706.449 2367586.974 7736410.209 8513672.187 8179978.723 6569382.992 6756123.083 9158740.795 11453175.03 11472147.32 14811988.1 6925136.323 8682256.982 13642862.72 21541692.21 13452700.62 11636026.86 12006601.25 11833634.52 14073525.86 11973324.46 7575447.912 7536536.124 13717956.39 10907947.54 9604693.68 8190071.976 12430511.27 13171565.69 18979937.69 15161882.32 12817606.97 14147493.09 14147213.82 13918493.09 13891932.3 16718714.33 15780522.31 19091789.83 18958995.25 11305237.45 3384422.679 2370454.257 1691468.103 4828620.244 C19004 Lythidathion M+H Unique NA 316.9854 71.5 3 317.0411_75.8 0 52829.74817 0 0 2340234.459 2360404.355 332743.5397 237602.9644 1217312.769 1081191.4 1848717.985 2468255.575 3396170.734 553628.52 200945.7895 758630.6991 1448076.66 0 454800.2604 865759.1316 0 660992.872 96448.64601 1172991.355 2020684.79 2170972.165 432734.0961 0 0 676827.9649 577346.9947 1499213.527 1711516.454 402559.9896 952537.1464 1454869.046 0 0 0 0 0 799773.6653 0 1556797.462 1781758.083 1659042.885 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 600480.201 0 0 0 735062.9023 0 0 0 123635.3802 0 0 0 0 993663.0138 0 0 0 0 0 0 2131359.045 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1604446.331 0 0 0 2763871.435 0 1006130.379 0 1251297.294 0 2391428.156 0 0 1444569.676 0 0 698118.7865 143166.2328 0 0 0 0 0 0 0 0 0 0 0 2513230.243 750697.4765 777934.166 0 0 0 1227958.223 0 2500303.177 0 0 0 1516138.801 0 0 0 1569401.386 0 0 0 1377259.366 0 2341726.218 1100752.344 0 0 0 0 0 0 633842.5182 1265102.991 609274.3463 431448.2894 0 0 0 0 C00509;C01263;C01592;C03567;C04752;C04798;C05641;C06187;C06561;C08578;C09047;C09614;C09751;C09826;C12087;C14458;C15567;C16232;C17382;C17673 Naringenin;457-Trihydroxyflavanone;(2S)-Naringenin;(-)-(2S)-Naringenin;369-Trihydroxypterocarpan;(6aS11aS)-36a9-Trihydroxypterocarpan;(-)-Glycinol;Licodione;2-Hydroxydihydrodaidzein;2-Hydroxy-23-dihydrodaidzein;4-Amino-5-hydroxymethyl-2-methylpyrimidine diphosphate;4-Amino-5-diphosphooxymethyl-2-methylpyrimidine;5-Amino-4-chloro-2-(23-dihydroxyphenyl)-3(2H)-pyridazinone;Chloridazon catechol;5-Amino-4-chloro-2-(23-dihydroxyphenyl)-3(2H)-pyridazinone;5-(3-Carboxy-3-oxopropenyl)-46-dihydroxypicolinate;5-(3-Carboxy-3-oxopropenyl)-46-dihydroxypyridine-2-carboxylate;Arbutin 6-phosphate;Arbutin-6P;Naringenin chalcone;2446-Tetrahydroxychalcone;Isosalipurpol;Chalconaringenin;Butein;Rubrofusarin;Butin;(-)-Butin;734-Trihydroxyflavanone;Garbanzol;374-Trihydroxyflavanone;Pinobanksin;357-Trihydroxyflavanone;p-Coumaroyltriacetic acid lactone;Dihydrogenistein;457-Trihydroxyisoflavan-4-one;274-Trihydroxyisoflavanone;674-Trihydroxyflavanone;Ferrous lactate;Toralactone M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+NH4;M+ACN+Na;M+ACN+Na;M+H-2H2O;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2ACN+H;M+2Na-H Multiple InChIKey=FTVWIRXFELQLPI-ZDUSSCGKSA-N;InChIKey=QMXOFBXZEKTJIK-UHFFFAOYNA-N;NA;InChIKey=WBOWBLGZAXVREM-UHFFFAOYNA-N;NA;NA;NA;NA;InChIKey=YQHMWTPYORBCMF-ZZXKWVIFSA-N;NA;NA;NA;InChIKey=VRTGGIJPIYOHGT-UHFFFAOYNA-N;InChIKey=BEMHMJYMGFZFFQ-UHFFFAOYNA-N;NA;InChIKey=UQGVUYNHDKMLSE-UHFFFAOYSA-N;NA;NA;NA;InChIKey=WEHXAEGTVPWKDY-UHFFFAOYSA-N 317.0411 75.8 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 317.0558_129.6 0 28567705.11 21789517.1 58690178.37 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17145673.8 52616769.82 29299715.3 41542550.41 16933751.2 42689443.56 2309962.346 1381327.144 1173505.524 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1053314.318 1140436.387 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2604235.402 15066468.45 27923860 36318374.18 28498830.52 32865958.38 6730810.325 1096010.21 889398.4118 1461558.592 0 0 0 0 1875647.819 0 0 0 0 0 0 0 0 0 0 0 0 928986.9214 747874.5351 0 0 0 0 0 0 0 0 2927965.224 0 0 0 0 0 0 0 0 0 2168318.007 0 27920189.94 29216619.5 71118494.76 35867209.21 16580501.38 60328562.73 1567270.598 850258.5035 0 535735.6512 1392102.878 0 1388128.267 2193617.509 0 0 0 0 0 3447376.735 0 0 0 2309702.86 0 0 0 2609259.283 0 0 0 0 0 0 1235492.377 2293592.714 0 0 0 0 0 2001008.318 0 1878868.108 1076877.788 56391620.77 40484004.93 38585474.54 2432493.887 C00455;C06664;C06686;C06981;C15250;C18282;C18283;C18701 Nicotinamide D-ribonucleotide;NMN;Nicotinamide mononucleotide;Nicotinamide ribonucleotide;Nicotinamide nucleotide;beta-Nicotinamide D-ribonucleotide;beta-Nicotinamide ribonucleotide;beta-Nicotinamide mononucleotide;Thienamycin;Griseofulvin;Estazolam;3-(34-Dichlorophenyl)-1-hydroxy-1-methylurea;Hydroxylinuron;5-Chrysenecarboxylate;4-Chrysenecarboxylate;Azaconazole M+H-H2O;M+2Na-H;M+H-2H2O;M+Na;M+2ACN+H;M+2Na-H;M+2Na-H;M+NH4 Multiple InChIKey=DAYLJWODMCOQEW-TURQNECASA-N;NA;InChIKey=DDUHZTYCFQRHIY-RBHXEPJQSA-N;NA;NA;NA;NA;NA 317.0558 129.6 4;4;4;4;4;4;4;4 317.0695_70.8 600715.5645 401184.9346 376250.2348 1250953.529 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 587665.6678 511411.0546 407930.4468 383394.8183 0 0 0 0 2400317.735 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201570.3297 313494.1332 471987.5747 482379.7046 438459.9523 442509.1942 0 0 0 0 0 0 0 0 0 0 263027.3691 0 0 0 0 0 0 0 273187.7733 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387359.2858 0 506266.8498 455698.0798 557286.6834 556380.5202 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1274301.218 0 0 0 0 0 0 0 0 500427.2182 560224.2788 432034.6565 1387027.496 C07937;C11584;C13785;C14592;C15242;C18925;C18974 Riluzole;4-Methylumbelliferone glucuronide;4-Methylumbelliferyl glucuronide;TRAM-3;(2-Chlorophenyl)diphenylmethanol;N-Methyl-N-nitro-N-nitrosoguanidine;1-Methyl-3-nitro-1-nitrosoguanidine;Methylnitronitrosoguanidine;MNNG;8-Chloro-27-dibenzofurandiol;38-Dihydroxy-2-chlorodibenzofuran;Ditalimfos;Cyanthoate M+2ACN+H;M+H-2H2O;M+Na;2M+Na;M+2ACN+H;M+NH4;M+Na Multiple InChIKey=FTALBRSUTCGOEG-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA 317.0695 70.8 4;4;4;4;4;4;4 317.1143_17.5 300091.5508 11608642.79 33505200.59 35461390.15 269423.3439 232980.5046 773628.8551 659370.8774 235210.8119 205198.4615 454915.8353 236216.9854 204412.5531 234941.16 217821.0657 207407.0386 236402.6797 456903.4888 460081.6932 177788.7948 172551.1614 173931.0282 173438.8066 172097.1322 169171.4589 146376.4936 174893.0828 183899.2573 194132.858 169939.9173 0 171648.3709 173254.7585 141935.6337 164135.9821 146353.9403 144611.4098 150168.0818 847328.7572 137222.488 123634.8659 164511.651 139323.0727 1047724.205 132039.5093 112083.955 34589964.91 34541697.22 16762744.01 8687599.418 36783019.89 33323401.97 911109.9684 534556.2194 490022.607 760745.4362 2183957.007 554498.0596 529092.847 502090.6783 528710.5815 530354.8381 515844.8366 582067.513 479715.5956 523059.294 510927.5118 542350.5106 526130.2891 530285.9788 517765.8174 665468.6489 731633.4063 543339.9605 526204.6185 996919.8919 816772.4345 548334.1889 547315.1359 533539.0971 533379.498 525737.4051 475776.7805 529658.8445 543569.0624 539294.317 523024.5426 545514.1761 527917.0909 539648.5883 646449.0081 542121.4087 520325.1945 492401.4698 36765074.65 36544888.74 11022553.85 14749158.12 35119552.88 36398131.99 378982.0037 154578.9733 924590.2999 1099115.354 135245.2305 2232514.433 15657374.06 1018271.387 953484.5916 117579.091 130607.3081 1611453.18 139425.3656 0 1273553.16 1141693.459 175220.7303 137458.5756 111912.2069 636156.742 165612.142 128741.189 857441.8028 124925.5883 112810.12 107449.8403 134346.611 211790.7306 118879.6874 94760.37166 1012588.254 402820.5008 117031.9363 226663.8729 96882.93644 1371928.333 151025.8232 141211.3013 118355.8459 151699.7878 363362.1311 437824.275 35112047.78 30452343.42 3981444.228 12703742.71 36922060.68 34971010.09 569189.5435 548779.9455 310118.0843 201370.3992 1191738.948 332353.3054 597297.6439 1236713.102 182788.0812 188958.8795 131871.1251 178436.2783 1820234.801 159622.9821 150128.0188 115013.1909 128767.0025 125643.6593 198252.3582 728596.6954 491390.9583 145290.0679 150786.3234 123584.7382 1069881.341 806734.9545 244219.3539 124466.5648 427750.9767 134213.5496 846210.6986 522834.1596 148416.725 134639.8818 1198851.223 0 899429.3184 178336.5301 169931.5059 33357472.77 31720464.14 4971071.369 230246.3283 C07731;C08472;C09003;C14719;C14888;C15153 2-Hydroxy-6-oxo-6-(2-hydroxyphenyl)-hexa-24-dienoate;Avenanthramide A;22-Dimethyl-8-prenylchromene 6-carboxylic acid;Methallenestrilphenol;N-3-(6-Hydroxy-2-naphthyl)-22-dimethylpentanoic acid;alphaalpha-Dimethyl-beta-ethylallenolic acid;beta-Ethyl-6-hydroxy-alphaalpha-dimethyl-2-naphthalenepropanoic acid;()-Methallenestrilphenol;()-3-(6-Hydroxy-2-naphthyl)-22-dimethylpentanoic acid;()-beta-Ethyl-6-hydroxy-alphaalpha-dimethyl-2-naphthalenepropanoic acid;(-)-Methallenestrilphenol;(-)-3-(6-Hydroxy-2-naphthyl)-22-dimethylpentanoic acid;(-)-beta-Ethyl-6-hydroxy-alphaalpha-dimethyl-2-naphthalenepropanoic acid M+2ACN+H;M+NH4;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple NA;InChIKey=QGUMNWHANDITDB-FPYGCLRLSA-N;NA;NA;NA;NA 317.1143 17.5 4;4;4;4;4;4 317.1317_78.8 523358.128 0 0 0 4454203.862 3231592.297 0 0 1600359.47 0 2188294.157 1374406.316 2760942.905 0 4192991.983 702862.4994 496418.5163 0 0 0 1511335.658 0 1247231.022 6396436.517 1204877.969 513874.753 1597960.284 5531277.865 2783497.374 3194030.856 1756715.03 0 726812.576 695513.4751 0 2612931.192 3982577.007 2118793.342 1559946.596 2565934.151 0 2598201.498 0 741271.5968 509351.5085 2101769.229 0 0 0 0 0 0 0 0 0 0 0 0 0 1981568.47 0 0 673329.6636 4006728.843 0 0 0 6600579.391 1549579.056 1003970.562 1653730.639 0 0 0 1371050.592 2440155.835 0 2826312.501 0 2274425.878 0 0 2899789.988 1325448.029 2626634.43 1546728.467 0 1589638.043 0 2906972.338 0 763455.6999 750262.1637 0 0 0 0 0 0 0 0 0 0 0 1713038.181 0 0 3913114.217 0 4808221.898 2857581.246 0 0 0 0 0 0 384196.9304 4037836.237 0 0 0 2532104.918 259755.4087 1885522.946 2166378.883 1214045.887 0 3656141.596 3132344.299 537464.9281 1507525.297 1907188.419 0 2516622.767 0 2874438.332 4445623.558 4720032.633 855362.6852 1281287.704 0 0 0 0 0 0 0 0 0 0 0 0 0 3857213.186 0 1645134.632 0 0 1442517.105 0 3985904.834 0 3392569.096 0 459913.2048 0 0 0 482863.4389 0 2159545.344 0 804444.1412 951580.9027 1024228.039 605986.6931 3154692.406 1844456.869 5118195.54 2390781.793 798873.6442 3057157.106 0 1560381.419 0 2592597.618 0 0 0 0 C03292;C07417;C08328;C08340;C11084;C15424;C16352;C16598;C16600;C18154;C18155;C19769 Mercaptoacetyl-Phe-Leu;Penciclovir;Cardiospermin;Sarmentosin;2-Butenenitrile4-(beta-D-glucopyranosyloxy)-2-(hydroxymethyl)- (E)-;Fenothiocarb;Estra-135(10)-triene-317beta-diol 3-phosphate;Estra-135(10)-triene-317beta-diol 3-(dihydrogen phosphate);17beta-Estradiol 3-phosphate;7-Methylxanthosine;(R)-(Homo)3-citrate;(R)-2-Hydroxy-126-hexanetricarboxylate;(R)-2-Hydroxy-126-hexanetricarboxylic acid;(-)-threo-Iso(homo)3-citrate;(-)-threo-1-Hydroxy-126-hexanetricarboxylic acid;1-Hydroxyhexane-126-tricarboxylate;threo-(Homo)3-isocitrate;3-Hydroxyethylchlorophyllide a;3-Devinyl-3-(1-hydroxyethyl)chlorophyllide a;Bacteriochlorophyllide a;16-Anhydro-N-acetyl-beta-muramate M+H-2H2O;M+ACN+Na;M+ACN+H;M+ACN+H;M+ACN+Na;M+H-2H2O;M+NH4;M+2ACN+H;M+2ACN+H;M+2H;M+2H;M+ACN+H Multiple NA;InChIKey=JNTOCHDNEULJHD-UHFFFAOYSA-N;NA;InChIKey=FWAYDNJCBHNWQD-BHQIHCQQNA-N;NA;NA;NA;NA;NA;NA;NA;NA 317.1317 78.8 4;4;4;4;4;4;4;4;4;4;4;4 317.1813_100.1 0 0 0 0 1281307.732 1256506.557 0 0 259368.9924 430358.6518 394226.4793 0 0 349810.4155 190397.4083 391760.81 622031.9135 0 0 232831.5734 444847.2205 746854.3613 673464.6668 131008.3038 1311760.905 1241336.957 0 271191.6505 283738.8247 1470634.207 215019.7341 307149.8829 265421.1216 327758.6139 2568427.083 235351.2483 221122.7128 254112.9191 0 327162.624 0 558980.601 479378.8647 404724.9492 1331862.544 1244459.109 0 0 0 0 575483.0341 424734.1103 484774.3425 750526.7696 0 0 727330.4638 0 2436644.238 0 0 0 0 0 0 0 0 0 0 0 0 0 350019.996 298212.5557 0 0 0 0 0 0 0 0 0 357008.3748 458994.4853 0 0 0 405012.0775 485591.5104 350402.8252 350334.5096 1017437.724 1183206.037 0 528001.0834 0 0 0 0 332761.1252 726837.7856 405370.4907 0 525626.4224 290944.7415 253312.047 305101.8889 404832.8521 0 1223292.184 217967.8353 1146760.107 567786.4203 164170.9968 236465.0979 186274.0976 382514.6155 521888.0846 327270.1336 333279.0598 550224.8984 396428.4784 177034.112 356829.4017 621821.1147 294124.3292 519641.0205 843259.6741 0 1188980.222 296722.0447 448955.412 242461.5582 584574.6595 317340.9089 286884.102 402196.9349 850419.8788 1048091.151 2710068.52 1972853.344 0 0 0 0 0 0 0 0 353338.1714 0 669836.457 0 703517.7191 595892.3766 1453409.386 646769.9954 0 61412.37885 4275318.344 1902363.967 594330.6443 396576.7627 0 1266135.905 0 0 0 775733.8087 409185.8208 347246.5291 583714.1559 258613.4722 680832.3016 701457.2114 383542.3531 1129201.392 0 265533.0309 1020292.399 551087.4112 571961.2867 450297.4433 1793846.568 876173.7477 678642.6694 0 0 0 0 C07383;C07853;C07895;C12025;C17973 Proparacaine;Proxymetacaine;Clidinium;Propoxycaine;26-Diamino-7-hydroxy-azelaic acid;Fortimicin KL1 M+Na;M+H-2H2O;M+Na;M+2ACN+H;M+H-2H2O Multiple InChIKey=KCLANYCVBBTKTO-UHFFFAOYSA-N;InChIKey=HOOSGZJRQIVJSZ-NNBUQUNQSA-N;NA;NA;NA 317.1813 100.1 4;4;4;4;4 317.1934_234.4 601475.4528 0 0 0 1392695.191 893433.2863 1119752.108 1064621.655 1008457.235 992630.2039 1151921.781 1074734.409 661713.947 865983.0592 951946.7869 764574.3736 1150919.739 1324096.056 1154108.832 1351123.359 1068958.34 1087048.288 1336139.086 728175.1198 779705.5715 873224.2563 672906.3236 831747.8571 1100020.584 949455.5871 1062387.23 577240.4079 812898.2251 802694.8449 1090876.573 1258168.344 1206696.937 1267867.442 1157957.713 833675.3873 829273.4782 758012.5321 1214466.445 1105086.401 1056915.31 1321139.022 0 0 0 422500.2519 161257.9793 897357.4086 940783.7808 623247.1971 1290366.856 1090691.763 910623.7213 1066138.022 732925.4923 661035.7414 914115.4211 930842.9626 586152.5607 532050.2573 937415.6963 931523.7125 1438999.558 1529956.192 1458969.837 880254.8661 1074684.099 1283160.81 803643.841 1215792.887 1184619.667 1046759.157 568597.4545 999092.4676 1121372.6 1493175.961 851265.5162 1347401.994 1030384.109 1031108.142 1269786.464 1244886.808 726995.0735 764950.5158 1564808.094 1018129.919 1120121.211 1371570.692 1377933.245 1225229.202 866197.3462 1094116.288 0 1221256.385 660593.7873 0 1022777.616 1153168.091 1138954.603 211424.445 1253694.103 1321671.108 1201739.965 903094.4008 460590.8194 1066426.796 554035.1267 844077.7245 1007067.905 1182526.189 849641.2583 1142307.5 502212.3715 896223.8368 1262875.155 1061121.391 1352983.259 1083866.436 1300887.845 1290074.551 1325179.81 1101656.019 1379018.755 822073.3715 846083.0945 1364278.497 1304810.79 1551810.116 1022423.036 881412.1683 1684651.737 1181075.41 1211268.486 495076.5681 1043324.389 1164853.769 752363.3463 1145187.108 973278.0234 390960.8606 368179.0288 902418.2205 0 0 1251501.963 1163678.939 1091910.997 852758.9171 913560.3854 660305.1621 1465092.965 1457323.535 930834.4548 611541.2747 1612160.655 1201561.146 951617.9449 1111518.575 943979.4348 1056157.778 724338.6077 1374134.289 1299637.024 945717.3561 998158.2155 352046.6291 1002030.89 1159323.282 783197.9727 817318.0755 1048558.272 1405368.031 871067.1243 979684.1528 1091553.848 1321974.604 1134883.849 795981.0554 990951.1332 1119252.732 802654.9581 724965.7382 1193981.313 0 720060.4519 927849.056 962576.2781 C09200;C14621;C15065;C15092 Geissospermine;9-Fluoro-17-methyl-11-oxotestosterone;9alpha-Fluoro-17beta-hydroxy-17alpha-methylandrost-4-ene-311-dione;9-Fluoro-11beta-hydroxy-A-norpregn-3(5)-ene-220-dione;9-Fluoro-11beta17beta-dihydroxy-16alpha-methylandrosta-14-dien-3-one M+2H;M+H-H2O;M+H-H2O;M+H-H2O Multiple NA;NA;NA;NA 317.1934 234.4 4;4;4;4 317.1939_95.4 1839102.38 0 297237.2765 0 9155059.897 8968759.994 2002446.603 2865720.473 3349648.376 4522939.258 4418916.57 2644511.069 2363403.72 4706469.356 2406159.876 4270106.368 2986790.429 2897593.484 3123082.216 3426212.693 4672492.689 6217692.473 5418008.497 3274362.907 8851533.613 8287112.861 3235408.692 3926464.329 4089671.553 2952966.233 3377043.733 3744391.712 3166635.894 2958499.654 3908858.936 3418588.275 3637442.81 3817423.585 2264040.415 3613642.067 3246846.304 5107595.115 5753706.827 4760040.579 9322686.263 8879365.286 0 0 0 0 5522782.938 5662213.041 6171385.522 4697133.626 4664701.405 3224467.016 2232524.562 4011182.8 3933129.127 3676692.825 2560287.654 3422394.447 4627273.562 2670216.342 4903964.1 3914598.216 4975825.732 4138549.149 2824712.67 4551507.876 3645412.293 2304135.126 3419114.695 3440201.975 3748882 3819786.977 2991289.586 4080322.608 3233957.567 2701521.885 4036365.081 4004898.412 4263502.458 3937739.249 4125315.669 2312388.616 2175532.197 1585387.501 2846354.272 6328437.498 4611117.693 4136998.974 11365969.69 11371801 4563451.868 4785538.551 0 2488158.821 730561.8643 0 2653195.871 3041252.079 3868728.912 1568201.19 3652204.522 3685552.91 3081065.989 4344341.241 4328450.773 3158416.076 4025694.065 3985654.537 7542575.057 4235301.257 3538881.311 2550612.612 2949278.152 5899290.205 4169042.523 3202978.083 1458412.224 3337463.222 3430278.489 3395403.55 2510649.17 6051410.504 3351396.573 5404855.691 6966788.702 3561594.419 7491132.356 3455522.655 4282597.07 3275148.628 7912933.653 3858376.425 3658248.713 4011363.133 6288038.66 6621132.876 9068461.498 10638862.45 2159856.023 1191770.255 1599894.165 1412021.01 0 0 1588565.433 1629677.841 4683569.934 2556487.305 2052880.856 2356380.422 5264050.167 5106617.555 3870451.934 4332386.507 2913523.093 2805271.721 6747517.358 8633562.252 5842869.963 4819818.558 3859787.397 4574194.337 3821175.291 2475273.076 1495707.529 6558036.164 6197628.232 4026489.705 2951588.415 4553656.765 7742159.243 9664338.669 6751572.388 3118986.03 6002096.207 5935412.852 5771092.187 4360720.709 4021650.309 5169342.34 6406175.254 5520132.526 5944461.879 1536755.454 1492689.513 1306423.219 1489445.013 C09200;C14621;C15065;C15092 Geissospermine;9-Fluoro-17-methyl-11-oxotestosterone;9alpha-Fluoro-17beta-hydroxy-17alpha-methylandrost-4-ene-311-dione;9-Fluoro-11beta-hydroxy-A-norpregn-3(5)-ene-220-dione;9-Fluoro-11beta17beta-dihydroxy-16alpha-methylandrosta-14-dien-3-one M+2H;M+H-H2O;M+H-H2O;M+H-H2O Multiple NA;NA;NA;NA 317.1939 95.4 4;4;4;4 317.2112_25.9 0 56608038.12 26234446.22 25998951.11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24594299.4 24869599.74 53708877.85 48093071.12 29161010.32 26966502.51 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29312559.68 28531906.9 55523217.3 49758684.32 26404904.81 25298228.68 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23799841.37 22507756.28 49976576.61 52796439.25 33479710.79 31739955.35 0 5491673.347 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8168951.241 0 0 0 33450674.19 33297965.57 54662249.74 0 C00427;C00584;C00696;C01312;C02198;C04654;C04671;C04853;C05960;C06314;C06315;C06476;C11997;C13807;C13808;C17652;C17656 Prostaglandin H2;(5Z13E)-(15S)-9alpha11alpha-Epidioxy-15-hydroxyprosta-513-dienoate;(5Z13E15S)-9alpha11alpha-Epidioxy-15-hydroxyprosta-513-dienoate;PGH2;(5Z9alpha11alpha13E15S)-911-Epidioxy-15-hydroxy-prosta-513-dienoate;Prostaglandin E2;(5Z13E)-(15S)-11alpha15-Dihydroxy-9-oxoprosta-513-dienoate;(5Z13E)-(15S)-11alpha15-Dihydroxy-9-oxoprost-13-enoate;Dinoprostone;PGE2;Prostaglandin D2;(5Z13E)-(15S)-9alpha15-Dihydroxy-11-oxoprosta-513-dienoate;(5Z13E15S)-9alpha15-Dihydroxy-11-oxoprosta-513-dienoate;PGD2;Prostaglandin I2;(5Z13E)-(15S)-69alpha-Epoxy-11alpha15-dihydroxyprosta-513-dienoate;Prostacyclin;PGI2;Epoprostenol;Thromboxane A2;(5Z13E)-(15S)-9alpha11alpha-Epoxy-15-hydroxythromboxa-513-dienoate;(5Z9alpha11alpha13E15S)-911-Epoxy-15-hydroxythromboxa-513-dien-1-oic acid;TXA2;(13E)-11alpha-Hydroxy-915-dioxoprost-13-enoate;(5Z)-(15S)-11alpha-Hydroxy-915-dioxoprostanoate;20-OH-Leukotriene B4;20-OH-LTB4;20-Hydroxy-leukotriene B4;(6Z8E10E14Z)-(5S12R)-51220-Trihydroxyeicosa-681014-tetraenoate;(6Z8E10E14Z)-(5S12R)-51220-Trihydroxyicosa-681014-tetraenoate;15-Keto-prostaglandin F2alpha;15-Keto-prostaglandin F2a;15-Keto-PGF2alpha;15-Keto-PGF2a;Lipoxin A4;LXA4;5S6R15S-Trihydroxy-7E9E11Z13E-eicosatetraenoic acid;(7E9E11Z13E)-(5S6R15S)-5615-Trihydroxyicosa-791113-tetraenoic acid;Lipoxin B4;LXB4;5S14R15S-Trihydroxy-6E8Z10E12E-eicosatetraenoic acid;(6E8Z10E12E)-(5S14R15S)-Trihydroxyicosa-681012-tetraenoic acid;Prostaglandin F3alpha;Narbonolide;Levuglandin E2;LGE2;1011-Seco-911-dioxo-15S-hydroxy-5Z13E-prostadienoic acid;1011-Seco-911-dioxo-15S-hydroxy-5Z13E-prostadienoate;Levuglandin D2;LGD2;910-Seco-911-dioxo-15S-hydroxy-5Z13E-prostadienoic acid;910-Seco-911-dioxo-15S-hydroxy-5Z13E-prostadienoate;Cinncassiol D1;Cinncassiol D4 M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple InChIKey=YIBNHAJFJUQSRA-YNNPMVKQSA-N;InChIKey=XEYBRNLFEZDVAW-ARSRFYASSA-N;InChIKey=BHMBVRSPMRCCGG-OUTUXVNYSA-N;InChIKey=KAQKFAOMNZTLHT-OZUDYXHBSA-N;InChIKey=DSNBHJFQCNUKMA-SCKDECHMSA-N;InChIKey=VXPBDCBTMSKCKZ-XQHNHVHJSA-N;InChIKey=CUJMXIQZWPZMNQ-XYYGWQPLSA-N;InChIKey=PTJFJXLGRSTECQ-PSPARDEHSA-N;InChIKey=LOLJEILMPWPILA-AMFHKTBMSA-N;InChIKey=IXAQOQZEOGMIQS-SSQFXEBMSA-N;InChIKey=UXVRTOKOJOMENI-WLPVFMORSA-N;InChIKey=SAKGBZWJAIABSY-SAMSIYEGSA-N;NA;InChIKey=WJWAORNTZNRHBP-LBONXFAWSA-N;InChIKey=MLLWPVVMXGUOHD-QNUMDXCLSA-N;NA;NA 317.2112 25.9 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 317.215_29.1 0 0 0 0 0 0 6431594.947 4544064.446 0 6294448.228 1104368.251 2888223.715 3706961.333 2439984.433 4017775.9 4423907.547 1607602.153 2905324.257 2615336.613 8387053.725 6126969.553 3553435.638 2284310.395 1974864.349 0 0 6061823.626 6277514.961 4319633.933 0 2507903.512 4807996.717 3625732.824 2460379.031 6288745.89 0 5509101.21 724076.3246 3163506.494 4670366.57 3420803.639 5416610.429 1933996.456 2986754.11 0 0 0 0 0 0 0 0 0 0 2567980.437 2029440.746 1902472.899 3352516.194 2878023.856 3519394.237 2200042.325 2618924.73 2043160.156 3505482.965 2820245.476 2424513.992 7991309.088 0 7161689.23 2839072.967 2231445.911 3127642.103 576291.3882 0 4586366.666 5436961.892 3619260.236 3050225.777 4311810.904 4821635.315 4750589.69 5279931.62 6368246.684 4673797.568 3093926.081 6023575.058 8911070.219 3879040.788 3204309.684 4959245.307 3367951.512 5279939.1 0 0 0 0 0 0 0 0 0 0 3117016.057 2715452.02 2813019.698 3237905.617 4672237.173 2844084.18 5582481.667 0 5142200.759 2138763.054 5764296.097 2717237.642 6633159.611 0 3825249.852 3980644.276 3959092.142 3401401.933 0 0 0 4586487.433 3557722.077 4521448.509 1990265.267 0 5889408.7 0 6730841.891 2852912.788 4964218.138 4445833.684 3183048.843 3523501.782 7519721.382 5039611.115 2278821.338 3104160.894 0 0 0 0 0 0 0 0 0 0 3632161.819 3864142.621 888337.866 3760109.269 3028376.933 2841517.334 4177267.415 2686302.195 7011194.864 2761870.555 3622438.896 3355140.38 7556325.149 5847423.465 3175520.736 5053680.077 6682357.512 0 0 6072122.73 2562500.996 0 1940067.08 6598486.776 0 0 4123973.131 3814968.468 2322368.163 2726911.745 0 0 0 3878340.032 2592150.557 0 0 0 0 0 0 C12946 Butoctamide hydrogen succinate;Butoctamide semisuccinate M_[+2] Unique NA 317.215 29.1 2 317.2181_90.4 0 0 0 0 0 0 0 0 712459.9891 0 0 0 1399206.585 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1188519.415 0 0 0 0 0 0 1969473.571 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 580785.6719 0 0 762411.5498 0 0 935137.3553 483568.4803 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2209425.322 0 0 349601.4644 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1992638.619 1508397.993 543465.8986 2501053.705 0 607426.3169 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 477539.1235 540930.8702 0 0 0 0 1502949.047 453171.8304 0 0 0 1582967.066 0 0 0 0 0 624204.7887 0 0 0 4375665.959 290861.616 340559.6793 0 0 0 478360.4929 350315.3678 0 0 0 0 0 0 0 0 C17975 Fortimicin AP M+H-H2O Unique NA 317.2181 90.4 4 317.2514_29.2 13400123.66 0 16556417.39 22116300.97 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17539041.2 16725977.38 4889645.077 9743446.681 16710141.45 16578097.29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17790875.92 22301278.98 5382794.728 3812798.077 19391824.05 16240513.54 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15893727.08 17520158.24 4590307.364 7260676.641 16262665.69 16406757.12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19346870.83 16765878.08 7689216.667 22459233.66 C03299 O-Decanoyl-L-carnitine M_[+2] Unique NA 317.2514 29.2 2 317.3048_12.2 0 0 0 0 0 1030603.836 1700564.799 0 0 0 0 0 0 0 0 0 0 240645.5289 0 0 0 152460.2322 0 191389.5501 469157.978 0 168612.566 299182.8805 357247.6264 316345.3734 0 0 0 0 0 0 134918.2659 0 0 0 224116.9895 1049127.776 0 414298.1284 405555.5343 224918.4178 0 0 0 0 0 0 0 0 3977950.084 203435.1626 169878.2548 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12602.9496 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1498874.162 3457191.776 8052963.048 0 0 0 151670.6347 146788.4752 154641.602 162558.0851 0 127611.4784 0 125187.0713 0 0 0 139091.9702 0 0 130935.5019 0 0 116821.3358 123196.0523 107440.0837 0 0 0 0 0 123691.0788 0 132655.5144 158484.499 130460.7858 111041.4797 138491.5523 0 127925.6318 0 135845.1462 129836.5209 0 100516.3819 0 130710.2694 158563.4163 6099820.608 9521432.179 3797853.463 6733881.762 0 0 44603.47356 164035.4022 0 0 0 122636.9825 0 25612.92646 0 0 0 0 0 0 0 0 0 0 0 66792.03954 83445.48921 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106828.9642 0 0 0 0 0 C13859 1-O-Hexadecyl-sn-glycerol;1-O-Hexadecylglycerol;Chimyl alcohol;Glycerol hexadecyl ether M+H Unique NA 317.3048 12.2 3 317.3242_25.5 4871518.063 0 0 0 2400984.692 2176996.806 3013560.053 3285216.827 2875518.849 2929399.049 3011571.194 3217262.49 2887639.341 2665123.38 3649026.312 3143055.289 3270689.843 3902825.256 3304234.942 3032856.707 2831075.872 2278203.617 4275102.535 2303487.625 2112180.345 2004397.41 3179405.144 3474970.486 3097647.11 0 2574232.016 3006753.985 3829821.301 3677538.695 2500574.498 811014.5599 2661116.434 2668360.558 3569465.953 2936420.976 3734514.867 5051060.507 3871840.884 4279893.686 2172413.415 2085523.362 0 0 0 2802752.836 0 0 2010740.043 1771645.334 3557897.517 4045873.042 3878830.462 3048410.135 2738028.393 3204911.652 2962725.883 2897477.986 2594185.405 3439469.86 2975671.161 2977972.169 3431700.093 4037527.438 3289338.163 3526610.473 2140498.037 3576738.689 2121774.632 2191377.571 3234177.419 4150656.097 3135713.49 4074525.796 2775786.907 3560771.242 3545778.428 3813130.215 2757754.247 2761284.659 3062442.354 3148234.235 3203379.121 3260908.205 3473280.708 3482884.313 3649997.606 3921716.133 2019907.157 1991117.657 7477012.86 6542467.205 0 2997262.562 0 0 1516735.706 1337794.051 3357416.287 2275614.487 4887247.636 3803048.949 2942924.399 3219169.096 1648351.983 4236862.813 2771110.17 3225529.926 3249098.576 2692077.331 3748150.221 3569811.561 3436507.876 1879197.379 2882332.705 2568308.567 1297459.425 1656217.039 4884838.509 2948936.814 4357552.137 3091945.958 3534612.192 2289411.178 3157116.014 4403985.261 4172547.069 4014383.882 2785264.253 2937200.427 4935645.597 3878556.834 4126690.83 4149801.725 4112223.01 3980707.913 1589482.784 1520169.274 0 0 3203026.923 2310135.069 0 0 2012112.745 1986814.287 3087176.995 3928176.054 3579778.773 4155792.722 3333922.558 4000585.007 2207316.554 1415678.536 2798383.348 4324916.685 2949971.39 2386758.607 3869912.858 4151465.27 966225.9572 4359439.669 3117335.91 2139713.701 1947409.331 3295756.875 3521852.668 1698807.69 3886549.617 2272392.543 4093950.621 3326736.058 2817645.494 1754040.084 5062566.867 3361343.597 2760966.967 2773702.073 3040401.705 4859431.409 4677750.134 1764384.975 1706127.063 0 0 3658613.599 6039307.656 - - - - - 317.3242 25.5 4 317.851_60.8 0 8554491.527 2183877.615 2238821.41 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2593203.938 2442689.378 10737608.05 8419575.887 2312113.121 3457956.513 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1770818.85 2000567.632 10446168.32 8926870.345 1990902.705 2096752.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1783893.342 1611641.257 10302897.76 7790163.604 2386946.114 2378254.984 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2138028.578 2757172.837 9371323.46 0 - - - - - 317.851 60.8 4 317.8765_50.8 0 0 0 0 0 0 0 257866.9257 4685484.563 0 921301.6339 1024244.997 2279617.312 0 2224889.178 0 987057.8755 1777983.125 0 0 0 0 781810.67 968246.2501 0 0 1223406.842 0 1074385.657 1615837.634 467987.2592 0 990187.2669 1089766.472 0 848153.3603 2438979.63 1015254.553 2117561.264 769653.5279 161116.9413 0 0 0 0 0 0 0 0 0 0 0 0 0 303592.3176 0 523354.8166 0 1186271.607 2917703.552 0 338409.0838 2246077.221 0 0 997058.8439 805075.0835 0 538445.5457 2149762.143 1709502.117 1387188.268 0 0 2454854.55 0 974546.5283 1597411.711 323547.0638 1581592.576 598508.9498 0 2942431.392 493623.6455 0 4216345.448 1676742.206 1387219.849 743780.0118 1781503.223 1025222.16 506929.0169 0 0 0 0 0 0 0 0 0 0 0 3245658.986 1351775.7 0 1085659.982 0 0 962557.384 3497862.433 0 0 0 1099299.623 0 531177.8167 1059449.532 551767.2046 0 0 0 0 0 854299.5775 730672.2443 0 0 0 4577136.019 609388.6012 0 968281.8434 623209.0928 981221.7085 1587054.776 793653.3025 638924.0543 0 0 0 0 0 0 0 0 0 0 0 0 0 460811.7657 1120572.933 0 1567067.883 1017849.783 0 0 0 615628.228 3518579.06 0 0 0 3393020.591 904360.0133 0 0 0 0 2188971.705 0 0 1132585.627 0 0 1289281.89 0 0 1336491.879 705405.6389 0 0 0 745541.7986 0 0 0 0 0 0 - - - - - 317.8765 50.8 4 317.9026_25.9 0 0 0 0 0 116560.3384 129971.0262 94743.93577 104175.685 952582.8331 1508195.26 115699.8328 1344267.798 0 1225068.428 1071592.503 89249.3016 98985.76511 0 0 105367.1124 866945.896 1084373.122 117060.8629 104356.9656 129296.6897 0 0 353405.0888 112796.0849 100955.0016 1074945.447 830293.5466 596356.0747 0 99720.93586 0 606252.7712 0 103193.511 90767.8488 646432.2836 112077.888 0 107176.6591 104334.9675 0 840506.907 0 2222597.874 957904.7619 745974.7479 0 93230.99184 77587.76074 340206.1897 113212.556 921344.6622 102924.2071 103045.0833 1459095.511 0 0 0 56073.4466 917888.9566 62966.69322 83647.42388 99441.25485 562835.0694 543762.3886 359021.926 516568.8742 89017.00275 69636.68214 0 583084.1465 1247247.402 55087.94219 57907.06605 56375.47199 0 1416789.497 62374.86216 299440.1924 638178.9287 71268.01559 467029.1134 1468621.943 748724.1863 1505643.09 688502.4033 0 182544.9706 0 700420.2692 0 3733215.676 201262.6286 193656.508 592513.5809 273053.5292 195134.0933 192172.1538 201616.9942 723656.9482 208175.9444 0 217200.324 0 189436.1721 1753945.86 0 193110.4265 176096.2956 1676906.565 179012.0482 184894.7173 192772.1865 0 771463.2657 906836.923 364282.7803 199359.8044 413045.4869 651508.8947 600502.934 0 172702.5475 988838.5319 168194.5385 915724.3343 472361.1235 187876.7641 194486.2811 176888.2431 1022808.662 668508.0945 0 832108.7689 0 0 1278210.549 1407979.456 212136.2793 4392814.159 50908.84193 898784.563 650944.0678 57499.6788 50419.60562 44373.04647 768503.0347 0 41964.79886 0 0 0 492513.1354 0 46243.33868 33036.9335 55739.8413 0 0 0 0 0 0 424868.7309 40406.71788 1273795.445 653831.5103 1439843.477 941024.3819 52446.84023 1384883.328 831030.8195 62406.17416 892032.3209 608873.2781 43657.13624 865276.4315 62586.36039 1625297.695 0 0 49755.76159 1970984.523 40094.87854 57736.39405 - - - - - 317.9026 25.9 4 317.9263_56.7 2938237.653 6566139.807 1874060.435 2104910.146 0 0 0 0 0 688824.4363 0 0 212127.3062 0 0 1347523.149 1790006.979 0 0 0 195594.5607 0 0 0 0 0 0 0 186037.9499 0 0 444940.3889 275709.7541 1401642.979 0 2681793.944 0 942180.2656 0 0 0 0 2625224.94 0 0 0 2156939.361 2666742.826 5701308.815 6789341.93 1480847.307 1345982.96 0 260515.3448 1002652.093 0 1753311.129 584268.4825 0 991052.753 0 0 0 0 124880.6274 0 0 1286134.87 122633.6267 356538.0093 2022676.008 0 0 0 428320.0655 0 0 0 0 787822.4581 1745544.096 0 0 3559442.329 829578.3092 5153290.338 387492.7766 548281.549 0 744278.8054 0 1372884.943 0 0 2149779.576 1655901.746 2319906.875 1708430.169 1247946.551 1655621.647 0 0 3199272.228 0 1368403.351 2119649.851 0 0 1788699.551 0 2632638.08 0 0 897623.7685 0 955055.6033 1203516.141 2465444.055 1219556.672 0 0 0 1496614.537 2021602.911 1415146.454 7038424.946 0 0 1786739.864 1591688.408 0 1341814.116 1833143.445 560800.8034 1089380.267 445846.0298 739983.3913 874903.0833 0 0 0 0 1165911.445 731744.9604 3599476.795 2315590.049 978439.292 1373779.278 0 0 0 0 0 0 0 0 0 0 0 1048805.704 0 0 0 0 0 745232.6121 543537.494 0 0 2973737.505 567349.7377 0 0 0 0 2611507.47 0 0 2334752.562 2049686.157 0 1991587.233 0 0 0 0 0 1326332.248 1017861.878 2345562.161 1678435.114 - - - - - 317.9263 56.7 4 317.9502_89.6 0 3428505.616 1663647.53 4498396.4 1072569.575 987968.5352 1583650.627 2023084.326 998148.4337 1341114.536 971261.9411 2839846.458 1568537.504 1023692.019 1614415.634 751448.4017 1763515.323 2530865.537 1905989.915 1079700.685 0 699159.2452 1006864.053 1753804.619 1043233.495 2134081.159 1952984.99 820398.8619 1300333.197 782412.6535 3794172.602 706279.9283 1285767.468 1311512.253 717667.3518 0 662474.5636 713991.0149 1680141.52 691376.8018 1177942.261 403459.9595 894242.3074 206165.002 2802266.722 758477.2008 1377628.157 0 0 758168.2072 1032083.469 933536.4603 1649128.529 1433282.487 1997164.509 429369.7145 2658162.366 1192277.067 1443033.509 1116164.448 787190.9627 2302539.623 1532958.478 1702704.774 713824.7816 1140022.861 838331.2399 1041719.712 1408371.862 1657335.48 578736.3694 1519285.37 1220858.391 1106407.028 973204.3927 2455299.624 883671.9335 361741.0229 1111503.631 958199.4614 689853.8468 889429.3684 332915.463 1133620.024 588667.2767 3908581.713 775302.3997 568362.5247 369775.992 482020.194 735017.2902 737956.7845 4720212.944 1661776.897 1251555.804 1004937.459 1157754.097 1623422.012 646699.7704 601357.9817 1043423.038 1130796.068 1906981.946 847573.7328 2715762.653 673192.3302 1390370.737 1042742.177 668751.3136 462722.4368 513438.4377 188967.3486 802587.4771 920431.8906 757572.5901 1100632.708 744554.4176 652617.665 1044291.42 776532.569 658557.5837 1194048.227 1087200.796 898138.7108 531752.7939 4041093.845 2920893.258 1017975.682 3902350.067 1864657.469 1369798.274 1238576.379 1739230.448 1351607.568 1239790.226 521388.8486 833098.5042 989574.5709 2705492.153 1186476.946 2401483.091 1687205.897 575470.4573 902085.1275 1021647.269 930241.0235 2065328.66 693809.4538 331268.3351 1128713.555 1387908.227 549244.5069 520675.6515 689085.1901 1223396.678 618696.4639 481030.8195 925967.5434 1277344.028 780417.9131 1654172.019 1539545.554 1081001.881 557755.2873 325510.4961 488350.9185 407526.6998 769303.8008 2069429.063 1121380.092 1272620.742 1233325.976 1952682.644 286296.2389 805466.224 1932032.324 1027448.6 474581.6487 6691034.73 1520384.808 808991.0058 1616047.4 698017.5818 784901.9545 1248838.406 2456639.091 2951345.839 1510051.663 1381117.138 1802352.687 2264005.886 C11063;C19048 Chlornitrofen;MC-338;246-Trichlorophenyl 4-nitrophenyl ether;Quinonamid M+H;M+H Multiple NA;NA 317.9502 89.6 3;3 317.9892_76.9 0 0 0 0 106840.45 1033970.826 583581.4333 1551443.424 0 0 0 0 0 0 0 0 0 0 0 0 0 241184.9509 0 0 0 221294.5405 0 0 0 0 0 0 139483.8337 0 0 0 0 0 0 0 274481.6355 392220.1874 344385.5684 244646.02 460660.719 408408.4978 0 0 0 0 0 0 0 0 154604.9322 0 590068.6108 0 0 0 0 0 102474.1871 0 0 0 0 544375.1263 0 720962.7832 502093.5181 1926352.656 39869.66296 140747.0743 42744.29913 941153.2317 0 0 0 390669.894 0 0 0 0 0 0 0 0 171244.946 2086549.674 0 0 305950.3167 943765.128 0 0 0 0 0 0 111006.5917 161092.9985 1256643.207 0 0 0 178835.7122 450474.3482 0 0 0 0 0 0 0 0 259592.3653 0 0 0 0 236184.1674 0 0 0 0 0 0 0 0 0 0 0 0 640263.2633 831779.5265 0 0 2415895.536 823399.7576 0 0 0 0 0 3798499.018 507478.9294 1343825.112 271212.4235 282119.6032 0 0 348915.7296 0 0 705797.4409 0 0 0 1378668.463 442354.4376 0 0 0 0 278808.4445 0 256164.2491 276157.3348 643528.0548 0 0 0 0 0 0 0 298026.8907 817632.3146 0 263388.7958 0 0 316063.23 295723.4349 418209.5488 417996.1085 0 0 0 0 C18407 Tolclofos-methyl M+NH4 Unique NA 317.9892 76.9 4 318.0195_93.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 614093.4307 0 0 0 0 0 0 0 0 478690.6586 0 0 0 0 0 0 0 0 0 0 501788.5901 432101.5828 0 0 444707.2248 0 0 0 0 0 0 596017.6256 1279558.85 0 0 0 567653.69 221373.3789 1355786.824 0 536992.0422 0 0 0 366084.5599 437795.2221 1439600.69 696467.5627 0 617916.3911 1018698.354 0 0 0 0 0 0 277784.8316 374724.3009 450676.4264 329897.8421 0 1078919.04 368971.6761 501665.9272 2016344.487 0 0 703627.3117 1901559.151 669188.1794 0 0 0 0 0 622442.5163 363782.7016 480938.7604 647630.8006 401021.9288 402294.4815 643500.6905 0 913939.1002 0 0 1105333.189 0 0 0 757504.2981 615466.6207 384662.1039 748634.5376 727915.3516 681172.0828 826560.3369 630991.2456 0 0 0 0 0 0 161810.4698 100229.031 932660.5358 0 0 0 1070223.377 505605.1063 0 0 0 493711.195 871517.8223 909291.3167 1165614.152 478405.3949 0 521762.4862 251117.1202 210497.4808 177312.8159 594766.5929 0 1034739.806 368106.9423 666441.7679 0 1127255.87 687264.6915 413372.7222 896086.9785 464830.2422 490698.3271 399911.2932 1304700.674 1499082.035 0 680245.4459 581455.7174 0 0 0 0 C18458;C18903 Diclomezine;Zoxamide M+ACN+Na;M+H-H2O Multiple NA;NA 318.0195 93.6 4;4 318.0536_114.8 0 1527499.761 2015709.985 1314242.738 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 544502.065 939082.1195 573280.8376 0 995642.4156 1335241.627 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1283120.781 1217537.997 2464569.6 1303514.74 1144023.171 1261256.363 0 0 0 0 0 0 0 0 0 0 418419.0785 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2753897.973 3023217.237 3486029.888 1463455.94 1321952.59 1371308.139 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1494941.899 1479122.88 1466828.424 0 C07643;C07645;C08275;C13061;C16553;C16556 4-Hydroxycyclophosphamide;Aldophosphamide;L-Djenkolic acid;Djenkolic acid;Acetylsulfamethoxazole;4-Hydroxyifosfamide;Aldoifosfamide M+ACN+H;M+ACN+H;M+ACN+Na;M+Na;M+ACN+H;M+ACN+H Multiple InChIKey=RANONBLIHMVXAJ-UHFFFAOYSA-N;InChIKey=QMGUSPDJTPDFSF-UHFFFAOYNA-N;NA;NA;InChIKey=JHUJMHKRHQPBRG-UHFFFAOYSA-N;InChIKey=IPTJZZUYNOWWHM-UHFFFAOYSA-N 318.0536 114.8 4;4;4;4;4;4 318.0636_83.6 9769161.584 11671815.43 6301858.765 8128823.701 7190942.553 6890324.434 3136982.53 4047759.286 2189734.901 4910286.626 4594074.86 4005761.952 4309570.385 3941244.033 5112872.931 5141727.803 2872532.553 2651141.561 3414619.913 3293168.17 3455653.632 7579299.185 3337793.204 2278552.531 6872627.509 7234460.526 3172395.941 2837358.531 3993617.337 3839167.74 2783913.095 2469182.612 2079588.046 2739803.168 3330348.13 2502495.773 5864034.11 4913843.01 2403175.491 4350629.021 4717468.734 5079301.285 5162443.65 4148701.039 7158022.477 6907884.432 6559580.441 6916604.933 11602691.11 11526593.73 7969182.005 8721072.954 3020318.753 3210477.586 2985322.016 5038569.276 3069676.269 2187791.391 4246532.94 2816275.749 4255230.549 2989073.337 4894763.554 4009772.351 3085254.664 4003659.653 3097649.434 3262905.484 4643627.415 3112006.274 2697995.651 4916285.766 3280480.907 3379658.269 3133913.023 1704462.817 3433312.645 3461303.535 5232856.581 3227446.417 4412880.56 4230678.821 7458608.964 6108258.503 4397224.372 4775922.161 5450540.036 3305036.574 4911580.737 6443953.225 4175197.282 3216760.642 7589739.269 7658592.428 8286997.023 8450597.745 11963542.61 10750765.2 7867282.469 6985335.396 2626512.452 2437932.724 2090272.474 358313.1326 4925448.785 6012886.744 3672200.822 5905582.815 9302368.088 3818525.587 4738990.82 1956681.884 7782738.822 6418433.492 3283061.656 3487572.366 4850822.885 3502761.474 2971456.54 2846386.274 2137972.351 2247847.215 3015710.969 4177102.194 2054482.617 4547711.116 3493026.273 1491035.153 5274007.379 6565507.775 5648493.836 3897923.768 4928716.183 3877630.559 6419410.968 4805228.585 4809201.439 4095893.837 6937836.5 4138264.802 6419972.096 6389987.749 6760646.579 6612021.102 11937707.5 9630502.905 7301613.222 7494638.138 2855681.942 2963839.93 4298184.95 3193847.288 2130194.355 2575504.08 3104540.336 3160746.167 5680453.466 4062332.447 2676801.572 3413895.852 6539126.473 7039045.682 4984606.797 3651530.356 4553331.201 2112998.881 4413164.421 2765720.498 2751649.447 4021384.738 3830147.048 3099333.66 1873776.39 3211484.083 5093530.043 7051831.783 3743588.682 2519628.107 9034095.446 4572655.95 4901644.827 4640417.619 3295783.599 3737662.031 4975866.075 6001403.833 5874542.497 7746063.644 7337131.679 9967175.007 12894736.22 C01304;C04485;C07395;C10394;C15627 25-Diamino-6-(5-phospho-D-ribosylamino)pyrimidin-4(3H)-one;25-Diamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5-phosphate;5-(4-Acetoxybut-1-ynyl)-22-bithiophene;Pamidronate;Pamidronic acid;Pseudopurpurin;GW 9662;2-Chloro-5-nitrobenzanilide M+H-2H2O;M+ACN+H;M+2ACN+H;M+NH4;M+ACN+H Multiple NA;InChIKey=KHPAKGUGOFYJNA-UHFFFAOYSA-N;InChIKey=WRUUGTRCQOWXEG-UHFFFAOYSA-N;NA;NA 318.0636 83.6 4;4;4;4;4 318.1907_11.1 365658.3528 1736725.63 0 0 1102009.867 1191939.208 0 0 23778191.01 0 1065339.109 1963367.397 0 0 0 2404945.816 0 0 2202673.207 0 0 646208.9363 0 0 1481717.657 1628988.663 0 0 0 0 0 0 1910603.541 0 0 1538163.945 0 0 0 0 0 0 2189805.648 450255.49 0 0 0 0 1314996.469 6630564.746 0 101350.3304 164485.2529 112728.4369 192438.4817 100040.38 2905800.667 0 0 78105.30378 31973.94835 112257.2064 0 2479837.019 346890.1374 245029.3288 163364.6152 171127.6101 1996154.669 93627.19084 145896.2649 31997.97876 207153.8847 323157.4693 124887.8247 16650063.28 190744.0447 180155.4251 151983.5782 73602.23924 125747.0585 189188.5152 125672.0367 144359.4908 95056.12112 3810143.564 0 151606.1249 120055.9539 936029.0662 204955.9813 115742.2021 161795.0191 354980.7664 172172.6399 100869.1361 4460509.635 2873903.518 171990.793 148681.9697 182676.8422 205585.2514 160191.5557 171527.3508 129486.1956 149580.5841 151827.3516 160140.1136 158419.3529 22743348.74 104918.2 152751.4553 128327.5902 127977.6914 167635.3636 135215.731 165599.4622 168952.4662 118139.7413 143129.9327 179993.9756 221706.5503 147662.8604 195986.9009 139505.815 3884995.271 139350.0985 5369216.047 113197.1307 95944.56954 94934.26564 108641.9577 131374.7224 111157.9852 137280.3658 153516.1349 196228.3543 203917.7866 135126.2866 177928.4139 155914.9115 179537.9485 147308.7906 161672.2534 3041846.15 8798142.503 1298556.937 246182.0099 294864.6471 261905.3019 250452.0563 394290.0315 269496.8983 240672.2726 278517.8848 353681.0927 173219.0721 95529.35968 249197.8661 291417.4364 241881.7566 195173.442 401834.5051 132852.9968 240399.2023 9226639.364 0 368689.0855 314616.3303 0 0 40120.25159 47079.91975 0 0 59926.30723 49709.73186 0 145086.1843 114402.0223 2650348.63 0 15594.67096 6813051.819 0 0 21033.72413 120941.2106 0 9098173.677 0 C04498 p-Coumaroylagmatine;N-(4-Guanidinobutyl)-4-hydroxycinnamide;N-(4-Guanidinobutyl)-4-hydroxycinnamamide M+ACN+H Unique InChIKey=AKIHYQWCLCDMMI-VMPITWQZSA-N 318.1907 11.1 4 318.1973_95.6 0 0 0 0 569928.4939 837629.4791 428476.5117 195470.1828 0 492384.8518 369360.3945 0 0 679128.8863 230515.1125 0 471375.7557 474892.884 0 472580.0642 564962.6089 787449.8785 480116.1947 493627.1489 887154.5435 844422.1189 431867.7586 317884.9353 921264.5061 1197005.855 692393.9766 307708.4811 206776.6201 370297.6032 465878.7385 1457642.618 603678.8628 321405.603 334304.021 378039.8394 378032.0529 417746.0378 546598.5556 403794.7936 1089203.961 841072.9898 0 0 0 0 0 0 482670.0815 365310.9282 0 498160.1642 0 294562.1397 0 0 777873.4983 463719.437 382324.1802 873629.114 354356.7892 809339.0108 568570.1154 575480.0508 0 478862.4247 395695.4646 598158.704 415739.0723 300631.3752 492088.2649 274410.3812 518716.2898 435025.6238 525299.1088 254802.5736 843567.4319 601010.0513 754380.7833 789608.6678 607068.6316 0 654172.8676 316181.1274 248070.581 1010362.725 417879.181 520522.3562 1371955.864 1362861.067 413867.2097 504962.4815 0 0 0 0 320345.4413 398396.0637 362698.4846 0 341275.8598 427570.6954 270221.9454 343582.5308 722126.5689 0 629648.3308 441589.8381 779272.0141 452048.4944 663537.7554 846449.9251 280431.1006 499559.5105 511625.3611 382239.6581 567818.9162 398628.5753 899447.5369 236105.3486 356499.7916 580860.9275 296053.0691 538541.8629 1074948.701 476878.216 944083.4662 457714.692 652732.2733 422802.5073 1007457.7 297484.5449 562033.3076 826392.2748 776704.6776 1025196.059 1110788.02 1116515.864 0 0 0 0 0 0 177883.0089 262873.9646 531980.0718 227900.6376 344491.9374 314710.5453 501471.8844 620158.8378 972884.7768 1224632.678 276318.7728 287377.481 814749.6903 925506.539 830635.8785 448584.0785 327195.6574 615864.5223 425527.5071 255026.6287 241090.3425 739942.63 739046.9741 476475.6817 356480.7382 748225.5599 1488300.507 1025292.886 741835.7417 311340.5831 979915.9028 679413.8062 687083.8234 400577.5221 408926.9087 633799.6935 776983.2156 655818.0289 703496.8325 0 0 0 0 C05204;C07199;C10936 (S)-Tetrahydroprotoberberine;(S)-781314-Tetrahydroprotoberberine;Methysergide;N-(26-Dimethylphenyl)-4-(diethylamino)acetylaminobenzamide;DEGA M+2ACN+H;M+H-2H2O;M+H-2H2O Multiple NA;InChIKey=KPJZHOPZRAFDTN-NQUBZZJWSA-N;NA 318.1973 95.6 4;4;4 318.2257_95.2 0 0 0 0 0 0 0 156703.5978 0 0 0 0 0 0 0 0 0 119869.4722 0 116919.4478 0 0 0 95552.14025 0 0 140231.9304 0 257864.3772 0 0 0 0 0 378618.3973 0 0 0 94748.45898 0 98605.006 1279572.195 0 0 0 0 0 0 0 0 0 0 559701.2738 571439.2284 0 452683.0785 0 71351.78311 193165.5957 358585.7572 484388.2013 280043.7468 0 0 2613.757929 288588.9393 221256.9715 594806.6098 86535.41075 276335.2383 423565.9722 435194.7588 690362.8117 247847.8485 34689.28337 0 297680.2916 111298.285 1995.56646 23472.83785 114470.558 146675.7404 754654.7245 100047.9045 814229.6858 0 0 529289.1989 378894.8356 715491.9268 213807.3001 432600.9798 388903.7109 147360.201 0 3631.164706 0 0 200538.7742 60158.51545 325447.0379 138645.3447 0 0 0 0 0 0 871459.1418 0 0 487845.4617 0 0 203009.2555 0 593546.3385 544707.102 0 637176.1694 424921.454 113097.6611 588535.9439 0 0 0 0 0 1811181.807 0 0 509723.1484 759227.6364 333953.8498 983806.0978 0 260364.9921 0 0 596160.3257 0 0 0 0 0 0 0 0 0 0 558427.4421 55682.43207 0 187830.807 0 378950.1271 0 0 0 0 556623.5372 137902.1724 0 0 0 0 342686.6329 0 35434.50606 0 1267207.505 386996.7512 403586.4617 0 1134609.161 0 0 200100.9277 961263.3962 0 0 0 0 0 0 0 0 0 0 0 38848.97865 C08012 Levomethadyl acetate;LAAM M+H-2H2O Unique InChIKey=XBMIVRRWGCYBTQ-AVRDEDQJSA-N 318.2257 95.2 4 318.7184_54.7 0 9745177.599 11122154.83 10367759.49 0 0 500467.5469 0 0 0 0 0 0 2531150.42 0 3378318.952 0 0 0 1492657.929 0 0 0 0 2262737.668 0 0 0 0 0 0 0 0 0 0 0 0 0 1453446.57 0 0 2155228.519 0 0 0 0 9003716.893 10474984.94 23797371.23 23242029.82 11814101.57 10115976.33 0 2138306.447 0 2314971.663 0 2636645.234 2830053.504 2594448.088 0 0 0 0 0 0 0 3196202.569 3091013.843 0 2198984.939 2676977.128 1883263.163 2016622.272 2587544.823 5114611.592 2556263.161 0 2862316.113 2511150.335 0 2684107.785 2631634.382 0 0 0 3269344.71 3715985.124 3439752.203 4791228.786 0 3190362.997 2231006.47 0 9931884.211 9317097.598 28849999.03 24166752.19 6168281.78 9046528.636 1389359.756 1343766.154 2359499.437 0 0 1915982.948 2413758.922 2688196.811 0 0 0 0 0 0 0 0 0 0 2128102.097 0 1211013.646 0 0 0 0 0 0 0 0 0 0 0 0 2479638.844 3291075.706 2159404.727 1799177.726 0 0 1352389.386 0 0 7564640.555 7656759.182 20796629.1 17867601.65 7702088.862 6287751.811 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1783205.479 0 0 0 0 0 5103096.882 4097067.668 20873278.83 0 - - - - - 318.7184 54.7 4 318.772_55 68436205.3 48003556.99 46148842.68 48320380.66 99138881.66 98854030.84 71461168.45 86667084.21 90161571.02 104283487.2 96297960.16 95475139.34 85924140.94 93644699.29 85219219.13 103017788.6 84648671.34 78891373.28 101337719.9 82135012.88 86959769.76 117687177.9 62000758.22 85574946.58 97193237.32 98708261.1 78817555.25 82373273.27 103855476.4 100172261.7 92677819.45 91989460.33 91999167.17 98340680.72 94098424.86 89123578.78 89189417.41 95408204.46 75925868.52 89249096.21 93754945.43 110242176.4 109885016.3 109778251.6 95750334.5 99155282.64 44188971.43 42932435.79 39029219.47 43080496.94 48281262.47 48957930.52 67785694.62 68524516.95 96686610.99 84217620.14 86647200.42 88949104.81 92452667.07 92360385.05 95767123.33 97803072.33 118453811.5 100213560.2 96509392.78 81727280.46 82980820.35 88591732.03 93493196.34 96731344.14 93057932.41 98813697.56 59726498.5 61080497.3 90613637.93 108249236.1 96138168.54 81355343.51 91946313.07 95046532.57 93927815.52 97053897.96 95941624.31 105481665.2 96904200.59 105048999.8 95727735.7 94390919.05 88316169.75 106177848.2 89382702.06 88208161.91 87729014.2 87085708.39 42150422.46 41447571.19 38028307.99 41227857.58 49171106.39 47526826.49 62375781.16 59967179.01 98327805.15 88819449.85 91747809.57 92626974.15 91481555.09 106313516.2 104196820.7 84049214 95678781.33 81363498.95 113516261.8 96333488.42 84008456.38 90978486.19 89911942.7 94120908.96 92210068.05 95289299.95 60656979.63 60918731.42 91697675.97 94677158.11 93980101.49 95611669.6 92068010.63 96483821.27 118209443.9 95811951.87 103227937.2 89944729.5 98964772.61 88337028.45 108661037.8 90399910.35 89697707.71 89564752.9 105494450.4 97345010.53 78536631.59 79885654.87 45190882.96 45159909.28 42599351.14 47348570.46 55148919.62 55389206.78 64282298.3 65416759.97 99282591.71 78921524.29 77674619.47 80701389.24 92183263.84 93761601.82 97280009.64 90275688.4 82337582.21 88231737.54 108023216.4 111298888.8 98605162.7 93608887.28 95332633.89 91280283.97 90480101.57 64103319.26 63740210.6 103513230.2 97259629.66 92467446.12 70620165.97 91060462.39 104195719.6 124183362.4 98857861.76 82404682.32 92241865.71 91529258.95 93390823.76 91724474.33 97759612.25 93703587.38 103961210.3 82663923.54 80825367.21 54081382.64 54948489.74 48192546.7 85307517.51 - - - - - 318.772 55 4 318.8609_14.8 135525.0277 205796.2066 166627.6109 162091.767 144873.2913 240780.5508 199742.6054 146995.1206 197751.714 262553.5108 0 204542.7497 211701.5935 71558.56563 0 0 0 64194.22221 0 0 0 0 141501.1877 65529.66679 0 0 0 0 0 0 0 58126.98163 0 0 0 0 0 0 0 174286.5644 0 0 0 106694.9129 34007.59759 0 0 22318.2141 0 0 0 0 152480.9286 104067.6637 0 0 0 0 0 0 0 82709.47118 142962.2967 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 47569.84608 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38482.68698 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199009.4745 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111501.0492 0 0 0 0 - - - - - 318.8609 14.8 4 318.8793_58.9 0 4972404.82 2757385.565 2863389.402 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4849284.988 3618317.137 5792976.063 9664759.857 3363731.247 3758037.765 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2493535.535 2583783.167 7580143.454 10081692.42 3965940.287 3058540.775 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2966425.933 3451771.965 7842522.372 6651024.473 2893384.041 3325906.209 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2784443.03 2592567.434 7855796.528 0 - - - - - 318.8793 58.9 4 318.8862_16.5 1826347.158 1721019.622 588410.0506 136777.3263 135314.2346 77879.84304 0 86879.53403 97232.08843 0 0 0 0 0 0 0 0 110610.1 0 10876.81839 0 0 0 0 0 0 0 13898.16767 0 0 0 381536.7429 0 0 1331239.319 0 0 0 0 0 1295820.451 15015.51235 0 0 0 18452.44265 0 0 0 0 0 0 0 1076775.407 54647.06536 75724.10864 419174.1585 0 0 0 0 142527.9014 121132.6608 0 0 0 644325.0568 465321.7496 0 152637.0812 0 3946199.827 0 0 0 0 0 0 0 0 0 211465.7332 0 1094420.923 0 0 0 0 0 0 147033.6651 168343.5827 106161.6699 162672.8062 93413.89026 0 132155.6956 7747482.306 2373332.588 92377.78385 0 0 0 125798.153 0 123908.4205 0 0 104968.8158 0 140158.2962 109089.0047 0 134978.2157 0 127545.71 622546.6118 148545.8236 129981.7613 0 0 128204.6362 0 0 99100.24093 135356.7978 0 108145.5892 0 0 0 0 0 0 146985.2088 134439.0816 0 0 150783.3266 2201104.548 138786.2816 643901.128 1155660.919 142425.6436 167871.3333 3885073.873 1970166.948 946729.4397 0 71664.55024 160789.2618 0 133910.6003 113002.1349 182007.6184 103362.3647 119235.0995 115110.273 117740.6203 99270.68383 0 0 115232.8717 113623.1152 0 65103.85714 0 89792.9143 105646.2143 91993.83342 0 209044.0209 140558.8829 90131.82443 235190.4182 104953.7515 0 115223.2875 203969.1545 150998.9389 117361.7758 213199.5969 0 158284.9742 100462.7263 96432.94379 113362.4765 110092.646 53989.04253 5924483.016 576267.1233 C13748 9-Methyl-7-bromoeudistomin D;MBED M+H-2H2O Unique NA 318.8862 16.5 4 318.8989_48.4 0 2969617.191 0 0 0 505495.0214 1307859.62 293494.8408 0 0 775070.7439 850537.7679 0 163867.0958 1209277.337 221079.8779 1328178.842 703092.2345 0 562541.2142 325952.2469 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 748563.8449 0 466061.624 0 1768346.149 1310931.402 0 0 0 0 2694945.878 5705296.703 0 0 0 0 953833.9605 1044038.768 1842838.101 0 0 0 1257448.627 760367.3744 1126057.544 1559894.812 1440567.689 0 962736.3316 0 0 0 861290.4896 853160.161 0 0 852895.1124 1004191.341 0 0 0 0 0 0 0 0 624894.6854 0 0 1678704.451 1021726.216 1389663.486 646839.004 0 533639.8891 431214.5014 0 0 1574873.314 0 0 0 1255317.128 735569.5477 0 0 0 287154.6356 0 620023.8877 0 0 0 1594467.591 0 644204.6896 0 833692.3205 960554.54 974716.373 1394007.093 1504185.537 0 655273.9482 0 0 1555436.915 1410139.287 0 2392474.45 0 0 1540981.638 0 0 0 0 968163.7213 1507589.618 1044902.524 1655205.076 1668241.575 704698.6501 565222.1164 0 0 0 0 0 0 0 173447.9327 672650.6296 0 472142.8543 0 0 1158793.496 0 0 3082065.423 1557280.551 0 0 0 0 0 0 2099870.153 1056792.336 0 0 3006253.931 1109271.623 1499424.185 4558343.207 1075387.639 0 2866237.783 1050892.376 0 0 1604551.476 0 1875412.712 1221670.713 727918.8196 541309.3014 415082.7863 0 0 0 0 C19130 Tridiphane M+H Unique NA 318.8989 48.4 3 318.9081_70.4 807318.0939 1989241.335 0 0 1569441.436 1592478.106 650713.741 3044712.307 1562324.993 0 2055065.645 1734878.431 0 1859245.531 1980131.106 4214330.83 4954172.966 2849026.692 2586845.646 1933335.626 2148918.561 1578640.644 1258930.276 1226277.329 366282.2357 106038.8046 1139992.279 1473588.893 0 0 1504008.429 0 1643239.515 2007740.069 871158.9237 0 2187801.767 2999324.69 0 1444728.726 2225431.879 1609414.723 2357173.084 2377959.68 261342.9967 870009.5809 0 0 1219191.977 0 0 0 611915.9702 604237.7316 2529022.98 2252620.657 3525175.303 2120997.364 1829617.655 1852171.927 1752371.061 2491635.478 3759373.389 2708480.036 0 0 3202434.913 2791612.246 1179491.114 1733006.707 914656.3339 1153108.3 0 0 1686667.656 3469827.876 721587.4516 0 0 1169868.469 0 0 0 0 2696744.228 2468681.205 0 1587756.828 0 2064853.381 1367341.785 2081128.678 718697.411 668936.4616 0 0 320802.4358 0 0 548288.5124 823017.5792 1158252.26 0 2223683.326 1956142.858 1532823.702 0 0 1015673.951 0 2001707.81 1891449.328 0 2615315.941 1389432.859 2282868.233 1694739.155 1786070.169 1368964.544 1258108.523 0 740622.3904 0 0 5188472.146 2088076.177 0 2137577.532 0 5951397.776 1640163.926 2384140.871 1867853.674 1730302.048 0 1651377.652 0 0 2091675.041 0 775446.1712 687998.0681 0 0 827210.7677 0 0 598477.8633 0 1502079.47 1623468.23 0 0 1191806.21 0 1019190.679 0 0 4465453.938 989375.9999 1303289.153 0 0 1017874.779 0 0 2125227.247 968475.8434 0 1270721.69 4496556.689 0 2288757.554 2713005.398 0 0 0 1344845.63 1027426.634 2337607.901 1764808.612 1058138.772 0 0 1219964.433 1087082.802 1144660.679 0 0 0 0 C05704 Selenocystine M+H-H2O Unique InChIKey=JULROCUWKLNBSN-UHFFFAOYSA-N 318.9081 70.4 4 318.9357_74.7 0 0 5416204.692 3439430.791 5189317.833 5071592.805 0 1341761.348 3205765.807 3912570.505 4776668.169 2549083.767 2849119.965 4094374.721 1428385.89 4248150.878 1602469.621 680232.6047 5253889.015 1189702.617 3896630.777 3139399.926 0 815551.8243 5467468.095 7438379.954 0 3862221.624 3129458.703 2463686.348 1462884.284 1970890.542 5304077.627 2202111.425 3649820.104 2265977.658 2490117.052 2378373.617 0 1022906.826 782956.1027 3228049.424 5892112.427 4820773.068 7820146.64 9170337.957 4404408.08 3916485.905 0 0 3229263.598 3016508.417 0 0 1578771.73 0 0 0 1216269.82 0 0 0 4564945.148 0 0 0 0 0 0 0 0 0 0 0 0 7136878.22 0 0 1955454.703 2601751.371 1090885.292 0 6356981.469 2555220.95 3878874.108 0 3462884.183 2328826.784 0 4461779.3 645795.226 2985144.653 7033003.569 6556190.912 2824897.499 2980006.574 0 0 2369505.745 2320972.556 0 213634.528 9932312.554 1354787.521 2189587.221 1978079.269 0 2112483.815 3798555.573 1205973.216 3428121.411 1140511.512 7818377.754 3808609.17 0 0 2175974.399 2691347.792 2416766.885 3655465.077 0 274768.9161 0 2527925.525 0 4981899.227 0 2478041.582 6644510.392 0 5046808.968 1950919.968 3146649.31 0 2666011.473 1576946.155 0 2008079.974 5876484.004 0 4578814.978 5417144.852 2267707.195 2157370.216 0 0 3084756.098 2175735.137 0 0 9108908.96 0 0 0 2087278.522 1858915.97 2013088.076 4876209.82 696154.6534 1516043.542 5863531.92 5426541.964 8612469.708 4369886.078 0 2842328.691 3596279.505 0 0 5170079.513 5740587.451 2498139.179 0 2786615.598 4985940.747 6536951.061 3897350.951 1498214.012 3580820.524 2849741.137 799527.1034 3824780.062 2424826.008 3390338.186 2254420.816 4374519.653 3409371.916 2666481.32 2655442.205 0 0 C08141 Tiludronic acid;Tiludronate M+H Unique InChIKey=DKJJVAGXPKPDRL-UHFFFAOYSA-N 318.9357 74.7 3 318.9697_70.5 83672650.57 12482854.15 27552053.02 26005521.38 95818576.62 93889012.3 111843484.6 128517964.8 131959354.2 185012032.1 177044260.1 185167750.7 121105402.8 150345960.7 111675044.4 140512319.8 99978289.09 92783719.68 140768882.1 160144839.7 173582162 134708014.5 75840890.62 123528489.9 95849393.23 96405425.39 98764297.09 193002388.3 145043070.6 137303642.5 128041803.1 115162721.3 101283100.1 114221830.6 123653908.1 157638822.2 176597021.5 119072325.7 122069294.2 116054609.1 114112822.8 118201717.5 169751036.5 158679364.1 92942292.11 94786951.1 33318014.49 32295782.11 8725127.394 18143870.35 26753269.38 26532615.75 68906168.88 68556157.55 137717906.2 135341038 128864133.1 110872654.7 131802758.1 209733580.9 117755530 133579947.5 140175462 135694240.5 118742408.5 114034861 143624098 136865478.2 176483682.1 152917468.4 114057328.5 117413571.9 64540679.49 61085976.96 147768660.1 174997133.4 103509501.2 145133122.3 143223467.5 130248256.6 127024550.9 134871227.1 168486573.9 147573315.2 123212598.2 165299233.4 146921684.2 103178901.6 131332866.9 134540567.5 112323723 120225790 85135825.05 89552899.97 27092223.45 26285119.7 15933974 15649754.68 37849629.41 37765048.06 69092898.92 67229139.38 174322448.3 120724486.7 113547386.7 114634579.5 147129102.5 122840163.2 163757817.3 94440771.75 46174235.73 135710811.1 145881829.4 175239397.7 127636235.7 121356301.1 102544240.6 151553262.2 160457142.9 149438375.5 59628298.3 66695046.07 155097742.2 110785906.2 126054237.5 144498739.5 125999451 110668130.3 168077320.1 151714209.7 150600785.8 124092873 148382754.4 118660144.8 178502930.6 141702021.2 156179007 120858442 172676892.4 89488941.42 89573596.73 91488160.37 35441539.16 36471741.51 15861083.2 10635531.71 43563350.05 41557680.41 67141930.62 68733986.91 142836530.8 114039024.2 116263287.7 121485898 128507382.3 123025812.7 110412097.9 108547866.5 143355295.7 166335102.6 136274067.5 169298777.6 136165460.8 106374964.7 128770225.8 119671122.7 132996288.4 61128267.75 61055238.44 124071624.9 132230061.3 152533215.3 88568242.1 177317629 170452737.9 172011883.2 129269085.9 122868334.4 161066750.8 155234647.4 161592781.1 143494298.6 122703739.1 178729277.6 133672253.8 93745914.46 93001218.18 45011318.32 46259103.6 11678945.74 107278017.6 - - - - - 318.9697 70.5 4 318.9834_76.4 1697673.639 0 387445.658 320468.6716 2748304.895 2721133.482 1316572.58 1292174.907 1611708.598 0 2280714.469 0 0 2099955.959 1699949.866 3044611.069 1692976.96 1251994.078 22693843.13 1927665.318 2394985.476 3493961.529 1901747.383 2218167.983 2634266.586 3059273.155 2138202.487 0 2593744.437 2129718.105 2129201.655 2095112.026 2453086.312 2687786.183 2724483.816 0 0 2930902.415 1833063.794 2187668.051 3356567.082 3183443.819 2965152.63 3633961.404 3055813.592 2755954.231 380906.9393 0 0 0 0 0 515867.4548 1005882.684 2449557.179 1830758.76 1963381.066 1998880.496 1865515.828 2693382.017 1695036.805 2018097.574 5216040.537 1304974.601 3571827.99 1352518.392 1587912.301 3812582.94 2797984.723 3740616.447 2542913.273 2886057.898 917187.0167 1327268.181 3356779.582 4776003.68 3239094.614 1765750.046 2817480.393 4221455.906 3891369.156 3864937.614 3518710.288 4710842.03 2272626.719 0 2373749.089 16000203.13 3024054.472 4660666.493 2660736.297 3024735.659 3230703.779 2972364.451 0 0 0 624806.4342 773433.3811 747449.1095 1470425.3 1308031.393 0 1727461.877 2302512.054 2066512.026 2259015.692 2467494.104 2196343.644 1887391.218 2640216.241 1824554.402 2825881.23 2387319.461 1587764.771 2247487.01 7599607.416 9326758.97 2057922.555 2115893.363 1315149.32 1387704.777 2308891.868 2563814.011 2539622.796 2376220.353 9457498.952 2611281.257 3380037.693 2416155.478 2451091.925 1983350.427 2780617.356 7733598.893 3610790.42 2049475.115 10162038.1 0 2866555.136 2160923.593 2120530.273 2049917.261 0 691151.7936 680960.3805 373240.7162 679610.2218 503582.2411 1240767.63 1179997.911 2099918.182 1363103.35 1387259.546 1228038.987 10430188.65 2474921.146 7769896.731 0 1988327.353 2694954.09 2843895.493 0 2076810.829 2357931.537 0 2186909.743 1682522.043 1195069.296 1163462.115 2816292.7 2416743.604 2273440.882 1450719.434 2117856.185 0 5381106.362 9453126.085 8445108.99 4403329.561 2284393.478 3090375.645 2050285.947 2669950.507 0 3223398.899 2136826.62 1945651.611 571110.1249 499712.8863 0 1438685.644 - - - - - 318.9834 76.4 4 319.0019_70 2553297.298 1752524.013 1408966.625 1571215.72 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1637623.617 1544109.697 1741366.605 2423082.819 1425804.95 1685637.924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1471692.494 1518237.585 2675343.107 2233319.97 1809584.167 1626932.414 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1329671.136 1462640.729 2624597.575 1761037.181 1796552.837 1661885.581 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1642927.564 1523034.351 1948923.74 4486254.563 C18400 Disulfoton;Ethylthiometon M+2Na-H Unique NA 319.0019 70 4 319.0678_78.7 964501.1711 485943.5387 0 0 800024.8165 665246.6332 3258758.526 0 0 0 0 0 0 0 1591273.316 0 0 0 1421859.764 592231.7179 0 567350.6976 0 4913784.542 538558.4034 759704.4068 0 0 1035757.217 0 0 0 0 0 0 0 0 0 0 0 1561784.824 0 658388.4343 0 489518.5071 605373.0818 715370.6771 361033.5444 1093571.968 542840.953 348471.2698 375785.09 1640241.901 1648674.789 0 325357.9807 0 0 1958502.421 0 0 0 0 0 3486131.6 0 0 0 0 0 0 4345429.955 0 0 0 0 0 0 0 0 0 0 2536707.234 0 0 0 0 0 0 0 757929.7527 0 478711.3648 0 346513.4972 363436.6567 832190.0905 517888.9449 226078.6538 231600.1931 0 0 0 0 0 725933.0476 0 3801810.972 2987282.029 0 0 0 920335.594 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2543848.499 0 3098933.614 0 175383.0961 292292.9469 186100.6889 326241.1575 650174.4737 625621.9762 458652.1871 411166.3565 0 135858.1612 0 4583724.806 0 0 0 0 3584345.471 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 887457.6217 0 0 0 0 0 323061.1642 539622.7461 407836.6881 369229.0305 675319.5737 0 C07488 DMPP;Dimethylphenylpiperazinium iodide;11-Dimethyl-4-phenylpiperazinium Iodide M+H Unique NA 319.0678 78.7 3 319.1267_40.3 0 0 0 0 0 33831.14432 0 0 8729372.578 0 0 50159.15388 0 0 0 0 0 2167046.093 0 0 0 0 447283.528 2201273.723 0 0 0 0 0 0 0 0 959327.5329 1822622.023 0 0 0 0 0 0 0 0 0 1090516.096 0 282632.6848 2308290.251 2200207.816 4474431.646 6122749.292 0 0 0 0 0 0 0 0 0 0 0 1901823.33 0 0 0 0 0 1341155.255 0 0 0 0 0 0 0 3525092.113 0 583733.5271 0 0 1228890.917 0 0 0 0 0 0 0 0 0 0 0 0 0 2321171.27 0 3150620.089 2678574.276 2285657.469 1355162.702 0 394329.8898 0 1442542.871 0 0 1631649.29 0 0 4688390.401 0 0 0 0 0 0 0 0 0 0 467124.7142 0 0 4416671.096 1314600.184 0 0 973469.5041 8792815.301 5002508.444 0 0 0 0 495664.8761 0 0 0 0 0 601840.5994 550225.9093 1589463.542 0 2856061.13 0 0 4057662.597 0 0 0 0 0 0 0 0 0 0 2669254.387 0 0 0 0 0 0 0 0 0 363782.3644 0 0 956893.8376 0 0 1342724.189 0 0 0 0 0 0 0 0 2930448.814 0 327968.3197 648919.8748 2352362.249 5479168.443 3531701.071 2876008.244 C18692 Tebupirimfos;Tebupirimphos M+H Unique NA 319.1267 40.3 3 319.1724_32 0 0 0 0 0 0 979301.3599 1615517.048 0 1430165.967 2667140.179 2185996.489 1134119.238 1252246.684 456717.4418 1259132.469 1361237.567 1611920.126 5580810.291 1566752.02 2679878.367 6066915.862 0 1339648.095 0 0 1476211.514 1202771.031 8430905.425 0 1304008.094 1018819.888 0 2031887.325 0 0 2831831.112 1752700.849 647418.7119 2402265.701 721524.1643 1513939.738 3234105.739 0 0 0 0 0 0 0 0 0 0 0 1551210.551 0 0 1921769.018 0 1712581.071 1119034.154 1010406.44 2489627.176 1398601.093 1070529.113 1242225.036 2186131.147 1738109.543 3211320.174 947721.9239 1458477.745 1408092.76 0 0 1953089.407 1446631.985 1571003.765 1477325.644 1923216.562 4104609.941 1919267.561 2891149.178 1349165.895 3864639.123 1070523.149 15903719.75 1764100.733 3622053.281 1232153.109 2577704.729 1241156.463 2419612.245 0 0 0 0 0 0 0 0 0 0 3459454.316 2069954.551 11170638.61 486600.074 3018644.872 2196195.913 2363681.983 0 2142353.816 2053186.802 1004436.931 997729.3946 1700656.764 1269757.849 840771.8152 1138579.359 4751532.662 1971023.194 0 0 3975939.002 5607117.673 1427642.807 3164143.524 913070.5635 4707542.533 0 0 1023166.726 973088.3317 2357098.126 2274329.449 0 752808.6002 976148.4158 1180257.163 1057191.698 1323012.578 0 0 0 0 0 0 0 0 0 0 0 2316806.302 1923754.4 3841701.084 755212.5224 134186.088 0 0 860559.8307 2043105.401 1912922.976 1991456.132 0 0 0 1115632.618 3763382.942 0 0 2072725.716 703339.8448 2487464.357 578170.545 9506780.92 1945694.25 5633399.523 1591853.074 2411850.682 5424176.43 2654516.888 5193155.217 966166.7058 1406409.398 0 1471004.722 0 0 0 0 0 0 C09970;C15030;C16138;C20278 Tephrowatsin A;36-Dimethoxyestra-135(10)68-pentaene-17beta-carboxylic acid methyl ester;L-Pyrrolysine;Pyrrolysine;(2R3R)-3-Methylornithinyl-N6-lysine M+H-2H2O;M+H-2H2O;M+ACN+Na;M+2Na-H Multiple NA;NA;NA;NA 319.1724 32 4;4;4;4 319.2242_82.4 1025616.867 0 764618.9067 0 1719197.507 1170255.024 1282629.134 1320302.454 824099.0804 1573800.974 1024339.267 1096963.714 1901948.859 1329694.381 1242404.207 1577637.646 790016.368 957990.8491 1412449.225 1151966.618 1058268.534 1567012.908 679097.6331 1167437.722 1219243.721 1073947.55 1477782.142 1504236.851 1412966.513 1121428.894 1567482.09 1088604.982 929026.557 1420858.275 1551778.745 772159.5427 1236133.706 1362410.467 1311698.764 1085559.863 1523409.155 157630.613 1719126.176 1466645.645 1462356.932 1302701.094 1442670.243 1031861.379 1013298.707 1103083.277 1237242.341 1129774.993 1529861.25 1604128.268 1237769.13 1686340.744 1769867.745 1957480.372 1762360.598 820121.8901 1910354.39 1345161.455 1369265.709 1402426.081 1196535.272 901542.5522 970761.0422 1205491.904 428243.2633 507358.2054 1103741.355 1257349.198 936008.4797 720319.8893 769432.3376 1482111.032 1137830.131 1170533.437 960085.008 1355669.096 0 1280425.562 715525.378 1320560.992 1146990.221 0 1763287.779 1292081.782 888748.7621 1505899.702 1297416.945 1492230.92 977504.9165 1173600.799 0 0 0 0 0 0 1131096.844 556225.365 1832979.173 1330771.893 716132.3562 1151298.997 1068476.438 946058.0342 1460773.039 1706956.562 1376719.776 1234870.211 822060.5375 1434041.953 1564764.013 1145813.064 1512352.407 1189949.116 1780630.615 1179342.571 1125385.738 808300.8516 1198996.744 1256670.911 824956.081 823210.5406 862437.8229 1095370.01 1920798.409 467878.6844 1589600.045 1322208.117 1703697.499 693684.5988 1419207.922 1290050.543 1070970.994 1307617.993 1046342.121 1404227.258 871599.2979 1220252.346 0 0 0 0 0 0 1115478.76 1037625.773 0 1097915.346 1140810.536 1195154.862 1016682.754 1142854.665 1074261.131 1534383.738 1032319.421 1519864.215 1733121.065 1413381.009 0 0 0 392105.8364 1435019.937 1098530.429 863604.8025 1129708.18 1044856.859 1309645.891 1008984.151 1662617.553 1513810.306 2133937.092 1096250.865 766422.9714 1752904.011 1019936.928 1111130.248 774293.9592 1223306.832 1444270.335 1304811.416 897546.0688 1198199.424 0 0 0 907405.8486 C00909;C02645;C04577;C09079;C09110;C11875;C13843;C14555;C14628;C14665;C14683;C14732;C14807;C14891;C14929;C14945;C14980;C15354;C15434;C17498;C17956;C18177;C20212 Leukotriene A4;LTA4;(7E9E11Z14Z)-(5S6S)-56-Epoxyeicosa-791114-tetraenoic acid;(7E9E11Z14Z)-(5S6S)-56-Epoxyeicosa-791114-tetraenoate;(7E9E11Z14Z)-(5S6S)-56-Epoxyicosa-791114-tetraenoate;(5S6S7E9E11Z14Z)-56-Epoxyicosa-791114-tetraenoate;45-Leukotriene A4;15-OxoETE;(5Z8Z11Z13E)-15-Oxoicosa-581113-tetraenoic acid;15-Oxo-5811-cis-13-trans-eicosatetraenoate;15-Oxo-5811-cis-13-trans-icosatetraenoate;Cyathin A3;Ineketone;ent-7alpha-Hydroxykaur-16-en-19-oic acid;(-)-Kaur-16-en-7beta-ol-19-oic acid;ent-7alpha-Hydroxykaur-16-en-19-oate;17R18S-Epoxy-5Z8Z11Z14Z-icosatetraenoic acid;(5Z8Z11Z14Z)-(17R18S)-1718-Epoxyicosa-581114-tetraenoic acid;11alpha17beta-Dihydroxy-17-methylandrost-4-en-3-one;11alpha-Hydroxy-17alpha-methyltestosterone;45alpha-Dihydro-2-(hydroxymethylene)testosterone;17beta-Hydroxy-2-hydroxymethylene-5alpha-androstan-3-one;Oranabol;Oxymesterone;417beta-Dihydroxy-17alpha-methylandrost-4-en-3-one;4-Hydroxy-17alpha-methyltestosterone;11beta17beta-Dihydroxy-17-methylandrost-4-en-3-one;11beta-Hydroxy-17alpha-methyltestosterone;5-OxoETE;(6E8Z11Z14Z)-5-Oxoicosa-681114-tetraenoic acid;5-Oxoeicosatetraenoic acid;5-Oxoicosatetraenoic acid;12-OxoETE;12-KETE;(5Z8Z10E14Z)-12-Oxoeicosa-581014-tetraenoic acid;(5Z8Z10E14Z)-12-Oxoicosa-581014-tetraenoic acid;7alpha17beta-Dihydroxy-17alpha-methylandrost-4-en-3-one;7alpha-Hydroxy-17alpha-methyltestosterone;17beta-Hydroxy-16alpha-methoxy-androst-4-en-3-one;3-Methoxy-16-methyl-estra-25(10)-diene-16beta17beta-diol;16beta-Methyl-D-homo-17a-oxa-5alpha-androstane-317-dione;17beta-Hydroxy-17-methyl-5alpha-androstane-311-dione;11beta17beta-Dihydroxy-12alpha-methylandrost-4-en-3-one;11beta-Hydroxy-12alpha-methyltestosterone;Galanolactone;()-Galanolactone;Grandifloric acid;18R-HEPE;18R-Hydroxy-5Z8Z11Z14Z16E-eicosapentaenoic acid;Steviol M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=UFPQIRYSPUYQHK-WAQVJNLQSA-N;NA;InChIKey=YGJTUEISKATQSM-USWFWKISSA-N;NA;InChIKey=BWRPYSJNBVBIRP-SSENGJNKNA-N;NA;InChIKey=GPQVVJQEBXAKBJ-JPURVOHMSA-N;NA;NA;InChIKey=RXXBBHGCAXVBES-XMUHMHRVSA-N;NA;InChIKey=MEASLHGILYBXFO-XTDASVJISA-N;InChIKey=GURBRQGDZZKITB-VXBMJZGYSA-N;NA;NA;NA;NA;NA;NA;InChIKey=MBPTXJNHCBXMBP-RZNTYIFUNA-N;NA;NA;NA 319.2242 82.4 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 319.9441_104.6 202865.8439 0 2156510.459 0 0 0 783362.8947 529073.0537 321993.3026 0 302299.0663 0 0 432336.9512 0 276989.5047 418230.5184 935448.1916 525156.7711 0 0 0 211704.5452 577176.0001 0 0 0 489609.1626 0 0 467976.2478 0 0 0 388872.6922 0 0 212061.5661 0 0 492300.8086 0 0 0 0 0 1327177.564 0 0 0 1646911.133 0 1146492.003 830236.6242 0 723879.3158 889400.703 0 823966.8267 0 347830.0992 1183316.417 758671.2858 1380345.969 140083.1749 574654.328 0 0 0 748432.6502 351172.5012 1372312.243 715577.6786 749483.1539 596176.062 0 0 59969.73251 166524.8787 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 519203.2934 463526.4971 414347.5289 471814.8928 0 307267.0662 493723.4709 0 0 0 0 0 0 0 0 528638.3023 0 0 0 0 423452.2595 482487.6505 0 0 0 0 0 412639.6192 0 0 0 0 0 0 0 0 0 0 498652.2121 0 0 0 0 0 0 0 0 0 482820.4561 458525.0956 0 374830.3863 0 453934.8908 0 0 0 0 0 0 0 0 0 0 0 0 0 320888.9209 490929.1133 0 0 0 305808.2251 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 319.9441 104.6 4 319.9727_67.3 6576212.925 1569997.827 2734249.476 4367283.51 7113687.144 6914362.946 7950536.257 9563640.823 8964012.411 12887665.81 10263237.51 13354606.77 10112369.65 11414257.21 8842227.358 8972254.098 6415422.715 6120415.794 7639459.259 10397789.18 10477627.18 10164136.17 4548350.136 9807923.531 7422150.781 6429588.818 7117082.086 13217609.22 9967624.086 8568604.337 8012114.349 9037917.812 7878896.976 7402743.05 8938907.373 10110356.36 10960443.26 8239518.214 7823363.432 7733997.669 7575840.695 7565728.647 11633798.49 11012888.19 7009730.289 7382119.395 2549052.8 2898824.836 1268720.566 0 2604923.045 1675173.553 4749450.019 4232719.506 9391775.862 9599918.392 8829025.83 9729451.255 7714252.018 15227534.56 7599171.123 8441028.945 8678568.856 8853149.544 8414958.043 8333530.537 8963387.919 8673582.367 11137426.99 10305977.47 6858794.645 7467715.002 4322010.6 4037101.889 10270938.72 12098534.73 8439535.315 9512797.468 9972888.572 9229159.785 9216404.295 7385281.993 12181181.98 11071875.57 7622164.738 13080359.93 8444617.531 6181757.257 8168912.952 9451922.184 6671792.369 7393489.739 5807714.717 6215828.878 1967875.956 1761000.276 0 0 2916778.133 2910241.486 4652837.941 4336122.515 10510499.97 8402092.246 8199184.413 6837129.355 10040245.91 7884278.687 9084137.27 6088344.637 1908410.282 10015005.29 9483714.967 11892762.01 7677082.632 7707297.602 8077939.008 10039397.95 9861314.76 10459100.9 4280910.164 3993554.691 9702575.526 7234039.771 9471686.087 10352167.41 8422293.778 9487485.629 12479174.63 12291603.9 11169710.79 8636620.634 10227026.04 7483328.414 12509424.21 8697322.333 10806926.37 8232423.348 10541497.21 7396906.031 6541553.16 6618655.284 2182420.38 2205634.66 0 0 2659698.781 2467317.498 4540294.522 4340574.517 11092813.09 8760057.969 6997068.926 8062566.96 9936153.69 7911550.859 7815596.725 8187181.197 9710904.171 10575551.98 8533813.057 12375527.87 10084442.96 8380170.694 6434624.995 7545223.329 8464309.784 4467668.396 4257892.415 7738538.483 8224329.772 8922568.983 6673412.893 11396413.16 10340474.15 12356613.93 9715284.343 7991665.642 10431884.73 9672690.946 10739875.11 8952172.168 10031585.08 12808280.76 9093234.706 7170854.186 6881236.031 2718085.848 1948091.387 0 6167104.421 - - - - - 319.9727 67.3 4 320.0799_261.4 0 0 0 0 1963555.645 1774852.071 0 0 0 0 0 0 397716.1489 0 0 0 0 0 0 0 0 0 41389.03744 0 1402311.943 1104653.619 0 136609.7358 0 0 0 0 306481.8728 0 0 0 35490.47111 0 0 0 0 0 0 0 1258256.498 1158987.841 0 0 0 0 0 0 567509.3189 262754.6482 0 0 0 0 0 0 0 0 683490.5631 0 0 0 0 0 0 0 0 0 489922.2189 513448.0645 0 0 0 0 0 0 0 0 0 0 0 0 91815.48242 0 0 0 0 0 1051166.707 1057836.437 0 0 0 0 0 0 0 219465.0002 0 0 0 0 0 0 0 1586798.678 800360.872 0 0 112751.2835 0 0 0 0 0 0 369245.5047 377036.4482 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 690669.3862 1222182.668 710487.9515 0 0 0 0 0 0 0 363005.9242 0 0 324719.6366 0 0 305233.5168 0 0 0 162052.7635 57967.42865 0 166774.3618 0 0 62112.01108 0 0 0 64615.62064 79598.01476 0 0 40450.24533 0 1021454.084 212897.9019 0 63725.26872 78213.40781 0 0 0 0 38791.5655 1532004.511 1359896.751 0 0 0 0 - - - - - 320.0799 261.4 4 320.0821_94.3 7173516.156 0 0 5406249.143 298870.426 134886.298 0 112544.7493 1351618.556 2070154.938 4162521.414 4836723.095 12954588.52 1551242.794 996341.0811 3336104.329 993241.4421 0 778349.4305 990682.5712 370237.3729 3105041.988 1865823.636 1829263.54 0 0 1497716.946 1250653.904 3609549.377 1782179.721 1301344.97 0 0 1890252.159 1250875.397 2497592.019 1601339.95 5577736.43 1037365.916 1089635.923 1835439.011 3811042.708 1749921.113 1485895.719 0 0 0 0 0 0 0 0 945790.9602 791346.9839 977493.5745 885801.9919 1008615.19 923091.5135 953840.1707 3500263.493 866930.1536 1386833.002 1088549.856 1226964.512 1440540.053 916550.0181 0 1800731.967 1355920.584 1992647.947 1122844.352 898393.4898 870023.2045 832427.6173 1205375.001 1195043.024 967448.4164 1132929.161 920497.5284 1317385.975 1278902.482 1001038.856 1211608.537 2807805.471 1114817.228 17094498.4 1227666.255 1165161.764 1034623.616 1575234.382 938090.7276 1298492.786 1087097.779 1378694.812 0 0 0 0 0 0 0 0 1368467 124166.308 13178151.62 550610.3738 1733569.565 511585.1058 670077.4755 137025.6125 4403676.098 289403.8152 1193312.094 1469200.046 682725.9794 394485.9323 522130.8514 1278316.422 2244120.626 1257425.239 0 0 2038862.987 1267722.03 4800311.216 1212488.02 1978564.043 754886.503 6324870.153 3347400.109 1009325.509 1331819.675 1041063.853 0 6222316.687 488758.5646 997247.4059 1544846.408 719924.6282 49178.57845 320179.7272 382513.2297 0 0 0 0 0 0 0 0 191105.3637 0 0 0 1298015.894 1284252.693 380812.4437 4589094.437 625514.1775 2796568.138 1206825.968 2468886.505 0 870102.7861 677032.8777 133013.5141 1635090.609 0 0 1582958.972 2025241.081 5195390.485 0 1008172.49 2887526.527 2689596.204 1019849.749 1671782.257 5244395.324 2869019.473 6099732.564 2411995.156 2027284.204 931570.944 2582290.71 0 0 0 0 0 9395865.261 C05283;C18048 (5-L-Glutamyl)-L-glutamine;N-Succinyl-L-citrulline M+2Na-H;M+2Na-H Multiple InChIKey=JBFYFLXEJFQWMU-WDSKDSINSA-N;NA 320.0821 94.3 2;2 320.1498_191.9 183248.3898 0 0 0 721578.6162 1204789.317 0 648134.401 292043.5968 0 655127.4272 0 457824.9794 785592.9549 430584.4202 732199.2732 599650.8484 0 412895.9417 893896.6323 689185.9739 1136149.562 1259025.252 582486.4528 1355509.224 1165035.744 515223.7556 504240.3613 545421.3725 876366.0117 246186.6598 810790.5335 0 476554.7773 626252.8712 0 623862.5258 408602.0009 0 571146.0052 299825.2666 316518.2846 695441.3828 371406.4489 723610.6165 995771.5414 0 0 0 0 0 0 691937.3217 557953.6211 0 0 0 520099.3605 0 0 0 0 0 0 0 0 0 717657.1922 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 487019.5485 467261.8045 0 401859.7816 658411.3079 595528.4734 0 0 0 0 0 0 385364.7946 668899.5323 714579.4464 0 0 652505.9402 0 0 684826.9929 0 0 617016.5585 651628.6118 1304470.838 0 0 0 515830.912 0 677899.7064 131637.1198 440903.6828 549256.5078 829077.146 460602.453 0 529116.6355 0 1153401.317 529431.9407 420294.1034 0 0 0 826920.0688 561424.6859 0 429845.2488 842403.1766 675088.6148 294221.4544 661767.7851 0 0 0 0 0 0 456480.6721 0 0 0 0 0 671026.3594 522401.9954 695513.4779 0 337586.7026 34034.16397 522799.94 1282661.368 0 0 0 547197.8209 179597.3941 419384.8166 0 704554.099 0 812928.3317 0 0 838089.4742 746156.74 631734.9762 0 485976.8174 844093.5019 641170.1955 0 532175.7604 650732.5786 0 746677.6654 686876.3788 471450.0265 0 0 252481.772 C18476 Metconazole M+H Unique NA 320.1498 191.9 3 320.2064_11.8 429461.754 0 416458.0727 0 357467.9638 493045.5944 0 438886.1543 449522.7847 0 0 0 0 416731.8449 0 0 460149.4597 0 446873.0017 368036.2341 0 0 0 0 441661.7066 402832.5137 492116.76 484640.2904 448187.7719 0 0 459800.6905 0 0 0 0 449204.2134 403473.3065 0 0 421108.2178 0 491249.6488 2740645.6 407536.7495 426986.8534 413019.494 396638.9571 0 0 164258.274 144003.4211 162273.5634 165705.7536 0 0 1912840.628 171970.3046 1119178.052 179226.139 133409.294 189052.3645 0 214491.7325 253482.3564 427742.4346 4262735.845 176203.4106 6448692.207 207955.7791 220582.2087 188720.9363 192063.5165 182771.9495 1066364.769 2259612.533 0 222511.6098 1243197.382 0 1966986.055 202291.9149 0 2481405.98 211589.0557 3033263.79 189154.4084 0 206200.4528 222067.8475 0 210388.5395 202696.6604 205840.2979 189445.1048 193387.5144 221897.4171 0 0 0 0 0 0 2734904.485 1689563.203 560964.036 2282.501961 1195115.752 0 1973176.13 1427.959343 17874.37232 5818.870854 9042.542269 2181016.376 1733601.943 6582.61448 0 6647.119854 439.491281 0 0 0 0 1131686.942 0 13714.32861 2460465.942 0 1174659.562 3480882.225 0 4586410.707 2706574.217 2321516.084 846533.2576 3141756.834 2235333.096 0 5449501.21 0 16419.74542 0 0 0 0 0 0 0 0 6678760.796 1412402.438 1184018.001 19797.81542 0 634116.3896 0 0 4079.723834 2551752.318 0 2215289.957 3107341.412 0 0 933202.5319 1963151.439 0 0 0 0 0 0 2512565.957 0 4167261.066 0 0 0 0 2390514.953 0 0 0 2623068.085 0 0 0 0 0 0 - - - - - 320.2064 11.8 4 320.2285_75.1 1488617.323 1861927.341 385454.4461 697889.3612 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2187714.482 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 415141.3697 0 651227.4619 682049.7289 2448374.746 1079560.507 229133.995 843990.4772 0 315838.358 0 0 0 0 0 0 0 253021.3003 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 869920.9786 739944.7883 1369717.463 1436472.311 385690.6854 445945.0483 0 1326027.459 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 524887.62 876325.4379 1381568.207 782030.3834 297383.7253 990357.8511 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219223.9627 632659.876 651529.5061 1149954.389 3292674.843 - - - - - 320.2285 75.1 4 320.4705_191.3 0 0 0 0 1744727.597 2079300.654 0 0 632564.1266 726540.4839 812195.2702 450093.3544 0 801988.9041 692693.7596 779721.6964 609651.6779 0 0 339253.8006 724096.6694 635580.699 1273732.035 455252.2025 1676412.594 1675207.86 0 456612.5618 1250979.002 0 339588.5016 826351.7237 560051.979 0 647786.7436 625857.0792 664757.2433 542615.5508 0 597897.5863 703481.648 848214.1161 1066235.674 614957.8608 874622.5674 1197365.26 0 0 0 0 654689.5379 639369.5071 0 0 0 0 0 0 0 0 0 0 566184.1939 0 0 0 0 0 0 0 0 1464228.728 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260503.2629 1604279.444 0 0 441526.4509 533666.0107 450577.0276 561815.0729 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 549639.4975 0 0 0 0 0 2151156.585 0 0 0 1128902.284 0 862084.1739 448630.9595 959854.129 0 515561.3065 0 0 0 0 0 0 0 0 0 0 0 0 0 113675.8637 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 693785.0299 0 0 1078364.817 0 0 0 0 - - - - - 320.4705 191.3 4 320.7152_53.2 8325395.32 7397513.444 16350754.53 15320592.77 4141826.162 0 1712802.288 0 0 565762.4265 3991240.971 0 0 2313061.427 0 4662712.816 1683882.877 0 0 0 0 928364.1324 0 0 0 0 0 0 0 0 0 0 0 3097868.955 3174791.711 4282244.329 0 0 1286527.459 0 1016271.053 884144.103 0 0 0 0 18244613.03 25067748.47 23747311.96 30391591.79 10311431.02 11284338.57 0 1273655.938 990876.3064 1389555.262 2051002.916 0 0 0 2413309.68 0 578899.1885 0 432072.1546 0 905671.3729 0 911441.6519 1290496.946 0 2958560.382 927273.734 0 518201.3318 1831560.826 2139624.026 0 1177028.612 1395662.853 488130.5447 2266634.649 0 505404.7094 0 2496668.074 1316152.374 2217849.387 1180552.325 1896936.415 1574668.879 2052385.827 208041.2651 1338806.889 9354589.412 11006970.11 32983811.35 35537642.67 14543419.05 7287985.125 0 816376.677 1936741.946 1580906.472 2915570.583 1461688.58 2879788.997 2387066.21 2550956.348 0 850413.1517 540727.9002 664129.0806 2936917.158 1608105.284 2263013.685 1416797.224 1703894.983 1109707.325 768928.7777 1038675.674 1007492.632 625394.6133 2745869.765 3704647.402 3530832.182 1754890.673 3453649.14 3316941.481 2666941.935 676230.3777 1795694.146 903948.4064 897868.3277 3583659.981 1529771.878 1653621.464 894262.3236 721636.5996 1904057.642 2582020.376 1462052.738 6245252.921 6635167.398 35791343.98 31242146.44 11924605.32 6295092.975 0 0 1526537.96 0 0 1465920.767 0 2262560.929 1648762.163 1644011.065 616883.1022 1606091.34 3604331.092 477079.7653 3064871.829 2382102.308 7639825.828 1045487.823 1198665.822 0 0 1948521.159 524906.6886 970473.457 0 2211924.636 619396.8227 596747.1264 1551222.251 850194.9284 543344.0217 3040234.887 1548624.542 2593236.236 2523612.743 558444.6648 2044174.724 688429.0183 376270.8045 15038091.36 6072526.254 33913393.8 2260249.851 C15740 Enniatin B M+2H Unique NA 320.7152 53.2 4 320.7704_55.6 10309883.02 7363912.398 7401019.831 7154535.473 15015099.27 14480507.5 11507617.39 13278157.84 13555423.21 15990545.13 15560233.43 14717204.87 12768744.71 14278151.35 12059434.4 16172014.83 12803156.24 11280178.31 13856747.8 12525813.65 12678037.91 17051604.64 9773665.59 13591113.55 13945766.56 13706815.17 11846908.78 12683784.5 14921147.74 16920797.82 13609110.03 12511426.89 13776701.2 15294031.55 14264078.11 13500864.81 13271038.72 13900443.69 11753438.42 13256264.52 14532166.37 15698240.89 17236062.98 16234548.75 14383386.16 15000798.31 7189111.346 6859527.738 6266360.605 5833499.554 7393238.67 7463651.829 10542040.31 10613831.12 14675906.04 12962134.37 13121672.54 13732175.72 14503180.47 13338371.13 13575110.03 14189376.1 18329963.7 14381523.68 13925650.99 12546684.7 13166444.86 13555538.93 13547802.94 13887682 14103256.95 14236151.3 9583637.718 10023120 14151517.4 16755193.77 14546167.03 11652832.28 13684245.76 13978869.45 14589719.64 15153682.81 14320812.49 15861222.6 14441597.34 15265231.83 14506037.99 14868571.63 13693696.02 15524254.86 13219191.42 13347702.27 12912999.68 13180262.11 6659153.44 6825998.346 5166144.525 5309993.228 7501593.11 7508952.276 9441198.465 9248289.193 15291565.3 12777437.18 13704065.38 13793951.79 13847719.62 16290221.28 15887522.07 12361754.59 13959657.16 12135782.45 16477818.28 13881606.71 12508950.13 13745136.69 13235230.78 14660460.5 13926970.55 13961080.82 9260143.162 9416738.659 14330896.62 14179615.97 13689196.22 14014496.84 13361620.38 14395051.03 17903108.47 14511337.69 15563318.69 14002463.75 15288049.72 13721539.38 16405210.67 13220605.06 13674785 13537451.52 15636160.42 14084751.73 12059453.77 11846861.85 6887149.347 6599182.568 6399892.233 6372450.473 7430828.652 7700150.125 9356342.137 9553037.741 15032063.89 11775419.31 11385949 11528003.29 13331315.9 14422795.52 13660586.23 13719474.62 12043539.16 12811018.93 16179826 17164991.56 15428067.17 14047366.94 14213521.75 13562921.41 13167136.52 9641541.156 9322851.946 15637001.15 14870927.81 13636119.05 10696305.34 13536160.64 15591383.78 19109723.98 14570315.83 11939722.56 20181570.58 13822986.02 13654654.08 14281790.56 14365737.36 14714785.43 14952391.97 12198663.09 12494469.17 8557012.753 8300433.164 6253662.648 12931342 - - - - - 320.7704 55.6 4 320.8634_13.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165606.6388 0 0 0 0 0 0 197805.3331 0 200571.9155 0 0 2417442.676 185186.9313 0 202266.2243 210995.2651 224988.375 0 0 211424.7578 227345.0172 228039.0985 234732.6888 226651.8637 226048.9833 224260.6235 236335.7304 236668.7198 231297.2776 245339.4345 203549.7976 0 0 0 388206.4108 300145.4935 297989.1469 0 361768.8889 505343.256 638124.3065 602169.4549 499448.945 495620.9843 527813.813 0 0 0 261470.2592 436677.8742 389878.0249 208222.7554 400811.2367 216543.4019 821420.0033 877561.6449 544753.6084 0 260122.9881 0 420577.4501 236269.5178 288587.654 209903.2801 429591.3352 503014.9363 329789.0216 470100.3551 462865.9015 0 553475.2284 774081.9585 675433.5576 649227.7093 559608.3414 533645.7504 0 370542.1899 612505.6616 408695.2862 267234.6111 194177.3472 622116.1016 568596.0188 548172.759 545980.0634 430720.7811 496716.5722 824265.4065 566986.8006 518775.4309 396021.7232 0 155984.4081 341171.7465 391665.8163 291810.4919 344344.4047 529729.5978 364160.1343 363564.2425 410455.805 538728.4949 737340.4683 529122.8435 836599.9009 0 248587.3881 0 198276.4309 0 0 0 186160.7405 215918.0865 397083.1554 206227.8619 374583.5851 485617.3118 431754.281 210315.3071 410877.1192 408598.2986 518708.7034 285699.4975 208599.7906 222347.2003 0 99388.16715 246352.3304 277019.2394 618238.2016 296500.865 246072.9514 333528.0332 448339.315 215928.3597 0 406548.5321 373868.6095 149181.0671 211802.4579 0 0 292077.3638 169209.3039 0 318780.3299 268204.6288 621463.8821 383871.5932 600343.0979 0 398948.6129 225594.604 479658.1083 575853.5696 352840.2768 0 520000.0344 1491030.416 0 542006.8684 498680.1757 633423.8687 498951.4568 0 410121.0745 666694.941 269350.4877 352597.3385 257760.3072 477929.1976 - - - - - 320.8634 13.3 4 320.8774_58.6 0 2626166.176 1554361.824 981518.5233 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1041682.436 1046181.196 2348913.09 3567320.169 1043708.373 1035508.852 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1238588.962 1038698.862 3592831.343 3857293.403 1038704.313 1179877.089 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1161030.34 1047470.559 3363304.879 3483751.624 1157988.417 1109180.942 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 896333.0676 1023264.322 3482541.222 0 - - - - - 320.8774 58.6 4 320.9053_73.1 0 1256788.296 0 0 0 0 0 1494561.3 0 358018.4261 0 0 0 939495.332 760447.3852 1466471.526 2998805.413 1370478.689 1079490.046 1055810.598 0 0 0 0 0 0 0 611937.0442 1224249.168 0 0 0 887129.3592 619122.4658 0 0 0 0 0 0 0 1168897.264 0 533122.4145 0 0 0 0 917245.9474 573890.3584 0 0 565444.1312 637404.387 754212.368 1127810.367 810734.4313 748407.9107 0 929877.7741 867875.3119 0 0 827517.3366 888305.4624 0 0 686299.1941 0 1331821.938 521296.6498 774270.9222 527664.5026 0 582135.9613 0 678382.5916 0 771029.5148 975553.0601 786107.4071 608166.1793 0 679997.7061 1001708.595 0 803460.4152 657187.5975 496099.8759 847342.084 807180.3793 1045725.464 0 0 466913.0893 0 616382.0121 0 0 1082959.574 36771.27612 77669.0632 948804.5165 473153.5095 685695.1697 0 0 0 0 0 1364279.894 1079904.187 0 1553738.339 0 1349785.107 885875.9802 1048027.535 346493.9662 0 0 193666.2242 0 434577.3033 3542339.123 2556095.007 0 0 0 2378485.188 0 937493.7648 702209.8459 736581.319 0 521312.7976 512483.0555 336770.7923 0 0 192504.2499 294409.9317 0 0 0 0 0 0 0 104291.2681 709826.76 0 0 0 0 0 0 0 1390159.446 0 0 0 0 0 0 229201.13 1840220.921 0 0 0 2611604.638 1520592.557 953584.998 1156569.531 1957487.721 0 983252.0071 0 0 992430.6119 0 0 585769.5277 678662.4008 0 476519.3686 802013.1974 0 0 756470.2296 0 C07557;C11058;C11059;C18986 2378-Tetrachlorodibenzodioxin;Tetrachlorodibenzodioxin;2378-Tetrachlorodibenzo-p-dioxin;TCDD;PCDD 48;1234-Tetrachlorodibenzodioxin;1234-TCDD;1234-Tetrachlorodibenzo-p-dioxin;1368-Tetrachlorodibenzo-p-dioxin;1368-Tetrachlorodibenzodioxin;1368-TCDD;Fenchlorphos;Fenclofos;Ronnel M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA 320.9053 73.1 3;3;3;3 320.9629_64.5 0 198292.3668 0 118164.5535 0 0 0 0 0 0 1024137.894 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1430551.036 0 0 0 137493.395 0 68418.6942 0 0 0 0 0 0 0 0 0 0 0 0 631584.8769 0 0 0 0 0 0 445853.6999 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 461833.7543 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292360.8817 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142069.2991 405460.7711 0 0 0 0 0 0 0 0 0 0 139295.2694 390798.5269 0 0 0 0 813434.753 926136.0864 126842.663 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 892954.5427 0 0 0 0 0 0 0 0 0 0 - - - - - 320.9629 64.5 4 320.9667_70.2 53307081.48 9490567.527 19470185.17 18314928.2 62503113.17 61830952.63 70251250.97 87969339.38 82647761.98 120088950 118999158.3 124325973.9 80445667.46 101909540.7 73841562.87 90688088.52 65748970.8 61217486.24 84247747.2 104404387.3 117454030.1 90169739.41 50358630.89 78671915.95 64587979.79 63363046.85 64925755.75 128804512.1 95655654.13 88841080.7 83545788.58 83518159.06 66061266.77 75209214.42 87231696.57 107490389.9 115920851.1 80783330.03 81407248.81 75319643.19 76853360.49 76225617.63 112453598.5 102750667 61034947.18 63248696.08 23547063.45 22563724.41 5736811.091 11213047.64 17973135.6 17234114.66 46450299.86 44083812.32 89747103.78 87657648.78 90047322.79 72052680.9 81386680.64 138517834.3 84088951 86416073.66 93703153.34 91817448.92 82274624.03 66541540.14 99809149 93721997.55 111624485.2 98397830.79 73873417.97 77229820.22 39642111.35 45706147.6 98176769.88 117084459 70433259.93 96842746.19 93743331.35 84398866.67 92514063.29 81481925.05 109542782.8 98087095.04 81793107.64 113519671.2 96387820.32 61903623.69 87907787.5 90299593.7 75689523.36 84483832.61 59088093.04 58569786.18 17461430.25 18326851.14 11604758.52 10334677.93 24928882.79 24761606.96 44061331.96 41775187.9 114386731.2 80609364.17 75897458.83 71439495.47 101853299.5 80559612.96 90605201.64 64320427.69 30118029.18 87457228.21 98120820.74 107747272.6 79859841.39 83507712.65 70858894.73 93023804.46 104763190.7 105005600.4 43972233.14 45392440.23 102998775.6 73595128.65 83476031.26 97516949.39 88847649.44 73561402.76 113829617.9 99292670.73 102088153.8 84641036.29 99142684.36 84444100.6 118850101.4 81926919.65 111992057.4 78960326.84 116187279.2 63673858.54 57666293.39 59504151.22 23427140.39 24248970.83 10992059.45 5085707.806 26913659.97 28219394.97 43757036.62 46470366.88 94184219.5 85213593.86 74708775.48 73740403.76 96705187.02 74389997.49 74376855.01 76912011.84 92452412.39 108322373.2 84991850.75 114934229.5 90372812.18 76432947.82 90705760.05 77285483.33 90034792.98 43690117.3 42036759 83079666.2 91509820.08 91941853.75 61408415.82 112745547.8 99882155.92 114662040.1 89520526.14 83993757.1 103706954.2 104482601.6 115158027.1 98121934.05 77593354.33 115533089 75593634.84 60769909.77 66052159.99 28342211.22 30958303.75 6282874.165 70552576.44 - - - - - 320.9667 70.2 4 320.9747_59.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 467855.6167 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 789488.1323 0 0 0 0 1284798.213 0 0 0 0 0 0 491392.0762 0 0 0 0 0 721676.6113 0 0 0 0 0 0 0 0 0 0 0 645445.8195 0 0 0 0 0 737431.455 0 0 0 592388.6332 0 1565872.188 0 0 0 0 0 0 0 0 0 0 0 673282.0139 0 0 0 0 0 989632.0485 0 0 0 0 491805.8227 0 0 753414.1538 0 0 0 0 0 0 0 0 0 0 0 0 405925.9429 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 428638.6675 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339814.2588 0 0 0 0 0 0 0 0 0 0 0 535933.2633 0 0 0 0 0 0 0 0 0 0 0 C11323 Chromotropic acid;45-Dihydroxynaphthalene-27-disulfonic acid M+H Unique NA 320.9747 59.6 3 320.9774_198.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 792365.2777 0 0 0 0 0 393957.4237 448464.5156 0 242742.2584 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 453963.3047 554466.1793 0 0 0 0 0 0 0 479333.2584 0 0 0 0 0 554998.9512 0 0 0 636495.7922 1011136.853 1266975.149 661931.1437 819447.1327 0 0 0 400453.1528 530003.2576 408410.6492 0 0 322133.3376 592940.4875 0 0 0 0 400724.2514 472811.6232 0 0 0 0 435214.2036 0 0 723254.7513 514240.5694 556598.0283 0 826373.3092 0 0 0 0 0 388564.3505 0 0 0 392940.3334 0 694761.914 852776.0518 800663.5624 928794.9178 0 1290989.399 1012227.765 0 332259.4344 0 182818.5486 0 0 467011.6418 392702.8177 767598.5864 0 549445.0221 0 0 899055.4254 1055647.664 0 475846.6828 620296.5111 0 0 0 0 0 683805.6452 1096553.826 483084.5119 509701.1291 993860.302 0 0 659604.7348 0 0 686406.8852 653166.8182 0 0 1128828.481 0 0 558951.6412 0 0 1105149.764 1264655.078 0 0 0 404369.7813 C18300;C18378;C19165 24-Dichlorotoluene;Menadione sodium bisulfite;Benzal chloride 2M+H;M+2Na-H;2M+H Multiple NA;NA;NA 320.9774 198.5 4;4;4 320.9869_54.7 0 0 0 0 3701181.018 2571534.943 0 0 13314798.16 2377326.354 0 6147184.356 8304507.226 6418548.687 7543322.111 2878419.196 2147437.528 0 0 4390873.05 0 0 1161800.029 1723826.436 0 2151049.449 51540051.17 7658563.348 3877019.589 0 6194900.029 0 4015291.805 5230319.433 4086044.644 9193227.24 6583450.624 0 0 3154102.34 0 0 0 2277721.715 3754904.188 2320847.977 0 0 0 5412977.401 0 0 6938036.773 0 7634524.067 0 0 6322659.644 0 21584752.37 0 0 0 0 0 3465939.343 0 10353156.29 27420508.35 15027490.79 0 0 3312113.787 0 5247170.412 13919697.02 11135882.74 3511211.419 5688096.456 10474858.43 0 3017396.119 6634385.996 12618713.89 0 0 0 8154553.96 5415813.3 0 0 17786470.7 2219775.752 1965720.496 0 0 3035318.796 3009457.536 2301898.103 2280228.686 3504118.441 3394894.92 5285066.429 4536457.409 4146808.105 2329760.682 3910285.062 2999072.039 0 65310043.31 3359553.67 4362632.213 3718605.215 4304309.71 0 0 5123132.016 4333619.837 3237082.539 3926236.903 3121161.352 3507547.139 0 3054416.396 5171352.176 4490521.692 0 5454697.996 0 5727285.647 0 4287457.505 5563386.621 4705593.989 5684654.927 3610656.393 4883783.166 3569140.919 4052114.746 0 4090187.202 3633422.856 2225559.371 3392747.48 0 0 0 0 3281928.929 3167119.443 3021145.138 0 5198841.522 0 0 7949770.905 0 0 6092736.994 5970724.503 0 12969653.24 0 0 0 10111003.9 0 3965633.046 4820549.752 5911846.027 0 26615665.7 0 0 0 0 13038301.06 5779425.474 0 10227010.37 0 0 5777701.809 22568370.36 0 0 4489276.687 0 3654119.405 0 0 - - - - - 320.9869 54.7 4 321.0318_62.4 0 0 0 0 4144197.24 4108401.72 1146492.503 1614657.126 5348280.635 4160147.893 0 6932427.229 4002864.103 3644088.094 1400868.18 1182637.465 4977490.957 2676684.589 2610004.162 0 0 0 2891071.286 7486802.159 2658246.255 2891661.76 3523302.273 5125125.348 1824439.289 4726628.567 6784984.415 3083822.242 4573420.024 3763252.489 0 6620451.138 10778106.58 4765169.432 0 6761657.745 0 4259355 0 1520171.282 2883617.005 4557371.503 0 0 0 0 0 0 2901656.812 2735614.049 0 0 1421365.428 1901099.005 0 8192043.679 520068.2705 3804292.634 0 2156398.794 1615233.03 2916867.744 1387350.494 1662159.793 5539942.143 8422395.207 422286.6294 4082341.586 2402956.351 3245356.602 11666436.7 2226147.448 4250682.694 4724034.505 4245206.061 4561702.996 5260377.818 4996360.796 7493709.205 4004318.512 0 7146854.044 4907185.779 2946507.773 3119206.361 3935678.405 1392007.98 2686798.23 4000301.57 3877874.325 0 0 0 0 0 0 3298008.854 2518001.689 3030123.712 2283496.98 8454412.221 1701022.194 1941067.131 2585591.82 493935.094 9290012.563 3226397.96 1109772.977 3887931.322 4047572.684 10768979.84 1554207.051 1789000.468 6012093.411 1354037.232 3378927.617 2594285.953 3024506.835 2248816.807 2578448.725 6124437.157 3294852.942 1996156.617 5312396.382 0 3963951.696 0 3318531.68 6991553.548 4030009.952 3501409.773 5352781.761 2493525.624 1773578.42 3175308.615 7434733.871 3230818.025 3414014.575 0 0 0 0 0 0 3166795.339 3104287.37 3519344.632 2410401.035 2365903.982 2833122.726 0 2089206 2119815.651 0 1990986.387 6177711.676 2958726.027 2081143.546 0 0 0 5246042.548 0 2335135.705 3073870.742 2916538.192 5646386.57 0 3310956.071 0 3265389.174 15632230.93 2233257.092 3461063.217 0 4068408.088 2897387.715 0 2151901.771 0 4705646.259 5345120.862 4001829.274 0 0 0 0 C07587 Sodium salicylate 2M+H Unique InChIKey=ABBQHOQBGMUPJH-UHFFFAOYSA-M 321.0318 62.4 4 321.0434_69.4 0 1424555.936 272662.5906 432111.3095 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335260.0278 1311329.523 1327241.739 427670.9109 190520.9384 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 71791.88745 1153438.988 1096133.906 285198.7261 359413.7218 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268082.1548 773692.0571 1049848.794 735376.7478 513518.7839 480944.8479 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 466638.4189 421910.2395 695856.379 0 C01783;C07653;C11701;C13703;C14206;C18921;C19027 Arylmercury;Flutamide;UK-47265;IAA-94;Indanyloxyacetic acid;M1;2-(((35-Dichlorophenyl)carbamoyl)oxy)-2-methyl-3-butenoic acid;Myclozolin;Chloropropylate M+ACN+H;M+2Na-H;M+H-H2O;M+H-2H2O;M+NH4;M+NH4;M+H-H2O Multiple NA;InChIKey=MKXKFYHWDHIYRV-UHFFFAOYSA-N;NA;NA;NA;NA;NA 321.0434 69.4 4;4;4;4;4;4;4 321.0591_42.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 627047.3199 0 0 0 1312835.942 871129.1668 0 0 0 0 0 0 757882.4487 664001.7418 2256976.804 0 4876703.822 714495.7375 0 862967.8755 791563.3428 753766.4523 1121365.881 0 1019148.616 0 4927468.156 892685.5114 0 0 1002425.344 0 844622.2915 0 1270428.993 1143372.364 976977.0093 1862094.483 893666.9747 5165730.366 1107600.742 986659.0231 0 0 0 0 0 0 1247410.089 1096013.385 0 0 4360020.865 1674540.287 903226.4582 0 1202110.519 0 1370939.125 0 727262.8005 1201558.065 1551282.811 652110.3018 452312.4321 742023.0616 862860.9791 0 941059.2152 1781361.47 1629353.075 634731.199 0 0 1637252.257 0 0 0 0 0 1693603.794 2008770.743 1169030.922 0 1290198.186 570317.2551 0 886538.566 1864821.857 1440081.439 0 0 0 0 0 0 937146.0146 1032897.094 0 1142207.579 1032476.789 318493.2504 0 0 0 0 0 1136498.332 1069941.402 3647735.406 0 0 0 2658006.198 0 1608485.439 1014226.893 321265.0664 0 1728387.909 0 0 599295.1059 3090097.507 1761037.596 327379.1754 4199707.476 1074426.663 1272763.357 864273.5514 0 0 0 995037.9146 1130977.976 0 0 0 0 C02906;C03052;C18348 Dihydromyricetin;Ampelopsin;()-Dihydromyricetin;()-Ampelopsin;23-Dihydrogossypetin;223-Trihydroxy-3-methoxy-55-dicarboxybiphenyl M+H;M+H;M+H Multiple NA;NA;NA 321.0591 42.8 3;3;3 321.086_87.3 0 0 0 0 0 0 0 0 0 0 514627.7403 0 1987381.056 0 166752.4186 542310.8968 0 259642.7184 159825.4921 247935.6017 0 455351.4058 0 0 0 0 0 304411.9732 508885.5881 0 0 0 0 0 202381.3005 0 0 0 310124.5061 0 0 465505.5077 1239675.128 356666.9196 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3007226.286 0 0 0 0 0 0 0 0 226748.2818 225023.9647 0 0 0 0 0 0 0 0 624399.3985 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293392.0484 1733674.685 0 0 0 0 0 0 0 0 0 0 2963590.533 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C00650;C02775;C03574;C03742;C04207;C05578;C05908;C08646;C09957;C11130;C13758;C16842 4-Hydroxymandelonitrile;23-Dihydroxyindole;Dihydroxyindole;2-Formylaminobenzaldehyde;(S)-4-Hydroxymandelonitrile;N-Benzoyl-4-hydroxyanthranilate;56-Dihydroxyindole;DHI;Delphinidin;357-Trihydroxy-2-(345-trihydroxyphenyl)benzopyrylium chloride;Chlorure de 357-trihydroxy-2-(345-trihydroxyphenyl)benzopyrylium;357-Trihydroxy-2-(345-trihydroxyphenyl)benzopyryliumchlorid;334557-Hexahydroxy-2-phenylbenzopyrylium chloride;334557-Hexahydroxyflavylium chloride;Delfinidol chloride;Delphinidin chloride;Delphinidine;Delphinidol;Ephdine;IdB 1056;6-Hydroxycyanidin;Gentianadine;3-Hydroxyindolin-2-one;13-Dihydro-3-hydroxy-2H-indol-2-one;Dioxindole;Bay-K-8644;BayK8644;SQ 26180 2M+Na;2M+Na;2M+Na;2M+Na;M+ACN+Na;2M+Na;M+NH4;M+NH4;2M+Na;2M+Na;M+H-2H2O;M+2ACN+H Multiple NA;NA;NA;InChIKey=HOOOPXDSCKBLFG-SVGMAFHSNA-N;NA;InChIKey=SGNZYJXNUURYCH-UHFFFAOYSA-N;InChIKey=FFNDMZIBVDSQFI-UHFFFAOYSA-N;NA;NA;NA;NA;NA 321.086 87.3 4;4;4;4;4;4;4;4;4;4;4;4 321.1308_32.1 0 2649123.881 0 0 3547928.761 3718071.807 3223964.366 3519833.468 0 5025416.354 5422375.467 1567477.889 2857241.64 4436585.203 1906614.004 5898979.121 1718641.52 3036889.76 4579110.902 1364295.696 3688921.507 2719545.833 4437680.96 7140650.801 3065932.659 3314212.156 1720821.291 2719663.939 3142140.054 1398081.809 4219073.914 5257171.097 1659730.708 2494085.216 3975106.649 6851586.578 1767668.076 2071006.141 4394688.834 4205600.564 1850971.469 5533013.721 1854928.694 2445466.849 3086831.806 3311070.964 0 0 4112866.343 4732711.715 0 0 1236662.367 1061186.957 3526740.996 6997086.408 2584825.85 1720149.264 776227.6253 3119231.105 3513433.657 1800498.176 1465106.799 3426837.581 2341255.155 3452348.187 3595360.791 4036887.383 5064451.586 3469675.34 4114412.31 1784050.61 1420734.349 1308162.907 2931050.112 6532673.463 1425553.09 3335259.735 2434285.324 3404150.107 5133573.698 2598700.803 1768133.956 5744840.668 1911547.73 6098344.895 1669287.668 4426015.128 2959726.551 5983092.012 2082631.603 2657218.355 1208333.752 1370728.441 0 0 4290711.4 3758271.406 0 1188927.947 549211.784 667739.9993 3571654.737 2668149.239 3346083.959 5645010.931 3459529.24 2560089.525 2167569.266 5989715.472 1612858.935 3393970.255 3983840.207 3986405.812 2847564.826 2196515.314 3346417.364 3633007.068 6501453.058 3105354.999 602146.8549 1587010.639 2661914.493 2929830.165 3816048.886 1932578.192 4953447.566 5103681.661 2827036.321 4690016.762 3488399.066 7964144.297 3136599.025 2635427.619 2610722.384 3924543.07 6005343.131 2967609.594 4077267.393 3422203.761 630802.1271 3263840.641 0 0 3094850.927 4178095.541 0 0 1302066.617 1219376.597 2993718.936 3892877.144 2245893.117 3811953.774 2165889.916 3553731.087 2835467.329 3227941.271 2278587.985 9613577.126 5751614.957 2950106.982 0 0 0 3963538.954 4563543.575 1212544.207 1377187.342 2688391.366 2799509.575 3198912.024 2446025.911 3293892.977 3479288.635 6389306.496 2745563.651 2792300.722 3510415.177 3458432.304 2158296.111 1921727.695 2661248.916 3758503.179 3532347.069 1282938.168 1243930.268 0 0 1896963.526 2198455.185 C06079;C09298;C09373;C15500;C15502;C20380 PR-toxin;PR Toxin;Arctolide;Conchosin B;Mugineic acid;3-Epihydroxy-2-deoxymugineic acid;Mycophenolate M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;NA 321.1308 32.1 3;3;3;3;3;3 321.2398_83.2 348021.2895 0 832753.2245 954665.2671 760493.6078 619387.6702 926791.1007 1658450.906 572233.8291 630315.421 651000.3632 448630.1805 434356.348 1235567.547 1022069.596 1397393.66 1238972.17 1310390.659 1316522.07 1313355.679 943329.3518 1798059.156 1026931.524 763725.0456 1240699.416 812381.4524 571116.1197 835333.2524 353332.9841 1721789.038 873189.2904 630623.577 1309813.103 1546247.405 1331231.441 1581992.154 502749.6496 1402904.558 1178478.993 1411289.412 797123.5261 599352.2407 1625926.483 1385157.398 740926.646 1260158.509 743394.3338 1338856.474 561470.9973 882884.6795 1154725.78 1160548.276 1311595.626 823672.3842 1549405.733 1436941.127 1233859.949 1233118.932 1454873.905 1183566.278 1527676.083 1254501.675 1759660.322 1686773.103 1179999.053 408749.4986 887390.7263 868652.8692 916948.2658 848801.2378 1068784.962 1053943.629 723015.5468 990759.6959 699495.9154 661246.5907 856502.8766 1004611.257 1123479.784 1319592.848 758800.5569 842087.4977 1125704.148 804364.9025 1214704.006 517240.0317 1024546.805 957872.8217 709250.8999 1170283.03 1120234.366 638185.506 973150.2236 856183.692 0 677186.7127 0 0 1231695.583 114095.3509 1074054.314 975024.7343 379150.8576 544090.349 757960.9529 1263172.246 1232954.534 1241646.024 1222273.368 1597174.347 2158031.708 1200964.432 1723893.877 1383279.098 1328317.751 950408.8432 1338027.492 1087259.545 1007461.323 1029341.202 991424.3751 916880.8897 406516.3153 1048779.167 1055121.161 688269.6679 644567.4144 909885.8017 1015556.402 664540.7934 1087334.301 1849369.242 723828.374 1002616.105 1672538.923 992435.2331 1270332.867 1064092.372 771516.1436 542771.8386 790821.847 778420.8663 921961.0569 551754.9609 0 0 976441.0504 613155.5641 885357.0536 898490.1087 934085.9845 742984.653 623195.8954 355547.7731 1316433.961 445134.2267 1398486.329 1878671.288 1548154.109 579715.5496 1100062.813 1476991.42 2575305.275 0 0 1195366.12 1046593.73 776898.4868 833379.3097 1334111.24 993643.5304 1056886.809 643386.2777 716550.3714 1500644.177 1429363.605 938794.1348 686017.9286 1127383.016 965566.7188 1622739.334 1416091.441 829705.6594 1382872.825 273560.7142 978780.1044 892766.0717 867024.069 366740.4877 0 981948.587 C04742;C04805;C14748;C14749;C14768;C14769;C14770;C14771;C14776;C14777;C14778;C14779;C14780;C14822;C14824;C14961;C15035;C15041;C15138;C15349 (15S)-15-Hydroxy-5811-cis-13-trans-eicosatetraenoate;(15S)-15-Hydroxy-5811-cis-13-trans-icosatetraenoate;(5Z8Z11Z13E)-(15S)-15-Hydroxyicosa-581113-tetraenoic acid;15(S)-HETE;5(S)-HETE;5-Hydroxyeicosatetraenoate;5-HETE;(6E8Z11Z14Z)-(5S)-5-Hydroxyicosa-681114-tetraenoic acid;20-HETE;(5Z8Z11Z14Z)-20-Hydroxyicosa-581114-tetraenoic acid;20-Hydroxyeicosatetraenoic acid;20-Hydroxyicosatetraenoic acid;20-Hydroxy arachidonic acid;19(S)-HETE;(19S)-Hydroxyeicosatetraenoic acid;(19S)-Hydroxyicosatetraenoic acid;(19S)-Hydroxy arachidonic acid;56-EET;(8Z11Z14Z)-56-Epoxyeicosa-81114-trienoic acid;(8Z11Z14Z)-56-Epoxyicosa-81114-trienoic acid;89-EET;(5Z11Z14Z)-89-Epoxyeicosa-51114-trienoic acid;(5Z11Z14Z)-89-Epoxyicosa-51114-trienoic acid;1112-EET;(5Z8Z14Z)-1112-Epoxyeicosa-5814-trienoic acid;(5Z8Z14Z)-1112-Epoxyicosa-5814-trienoic acid;1415-EET;(5Z8Z11Z)-1415-Epoxyeicosa-5811-trienoic acid;(5Z8Z11Z)-1415-Epoxyicosa-5811-trienoic acid;8(S)-HETE;(5Z9E11Z14Z)-(8S)-8-Hydroxyeicosa-591114-tetraenoic acid;(5Z9E11Z14Z)-(8S)-8-Hydroxyicosa-591114-tetraenoic acid;12(S)-HETE;(5Z8Z10E14Z)-(12S)-12-Hydroxyeicosa-581014-tetraenoic acid;(5Z8Z10E14Z)-(12S)-12-Hydroxyicosa-581014-tetraenoic acid;16(R)-HETE;(5Z8Z11Z14Z)-(16R)-16-Hydroxyeicosa-581114-tetraenoic acid;(5Z8Z11Z14Z)-(16R)-16-Hydroxyicosa-581114-tetraenoic acid;9(S)-HETE;(5Z7E11Z14Z)-(9S)-9-Hydroxyeicosa-571114-tetraenoic acid;(5Z7E11Z14Z)-(9S)-9-Hydroxyicosa-571114-tetraenoic acid;11(R)-HETE;(5Z8Z12E14Z)-(11R)-Hydroxyeicosa-581214-tetraenoic acid;(5Z8Z12E14Z)-(11R)-Hydroxyicosa-581214-tetraenoic acid;12(R)-HETE;(5Z8Z10E14Z)-(12R)-12-Hydroxyeicosa-581014-tetraenoic acid;(5Z8Z10E14Z)-(12R)-12-Hydroxyicosa-581014-tetraenoic acid;8(R)-HETE;(5Z9E11Z14Z)-(8R)-8-Hydroxyeicosa-591114-tetraenoate;(5Z9E11Z14Z)-(8R)-8-Hydroxyicosa-591114-tetraenoate;(5Z9E11Z14Z)-(8R)-8-Hydroxyeicosa-591114-tetraenoic acid;(5Z9E11Z14Z)-(8R)-8-Hydroxyicosa-591114-tetraenoic acid;3beta-Hydroxy-16beta-(hydroxymethyl)-5alpha-androstan-17-one;17beta-Hydroxy-2alpha-(hydroxymethyl)-5alpha-androstan-3-one;17-Methylandrost-5-ene-3beta11beta17beta-triol;17beta-Methoxyandrost-5-ene-3beta16beta-diol;11beta17beta-Dihydroxy-17-methyl-5alpha-androstan-3-one;45alpha-Dihydro-11beta-hydroxy-17-methyltestosterone M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=JSFATNQSLKRBCI-VAEKSGALSA-N;InChIKey=KGIJOOYOSFUGPC-JGKLHWIESA-N;InChIKey=NNDIXBJHNLFJJP-DTLRTWKJSA-N;InChIKey=XFUXZHQUWPFWPR-DZBJBCEBSA-N;InChIKey=VBQNSZQZRAGRIX-QNEBEIHSSA-N;InChIKey=DBWQSCSXHFNTMO-TYAUOURKSA-N;InChIKey=DXOYQVHGIODESM-ATELOPIESA-N;InChIKey=JBSCUHKPLGKXKH-ILYOTBPNSA-N;InChIKey=NLUNAYAEIJYXRB-VYOQERLCSA-N;NA;InChIKey=JEKNPVYFNMZRJG-STHMYGMFSA-N;NA;InChIKey=GCZRCCHPLVMMJE-RSPKXIRXSA-N;NA;NA;NA;NA;NA;NA;NA 321.2398 83.2 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 321.3144_26 0 0 0 0 6073750.508 5949148.958 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5961510.805 6001472.396 0 0 0 0 0 0 0 0 294935.2662 0 0 33064653.73 0 0 0 18878251.8 362479.2735 10885839.64 6014985.698 6270357.306 0 0 0 0 4857149.904 5426698.179 3532496.343 3612418.666 46044953.3 4707878.452 0 0 0 0 0 0 1319956.348 4885413.16 0 0 2669042.872 3123009.947 0 0 0 6203228.861 3555255.769 3380897.104 0 0 0 18405790.17 1816144.726 3321214.969 0 6335848.169 0 0 0 0 5394659.766 4902278.708 11833249.45 0 0 4863137.466 3565424.364 3389502.183 6155422.042 2520198.994 0 6675078.442 7383052.998 7275147.267 2181399.93 2034779.121 0 0 0 3645243.214 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2509190.58 1586775.45 0 2980713.82 2106057.285 0 0 0 0 0 0 0 0 0 0 10560378.71 5154278.574 0 10302462.74 9322293.155 1133856.989 1647016.12 0 27655824.71 6107668.6 0 0 0 0 0 0 0 0 8805157.372 0 0 0 0 0 0 0 0 1067700.423 21986036.78 0 2346614.841 0 0 0 0 0 0 0 0 8662082.687 0 0 5219391.888 0 0 0 0 0 1410590.617 8049923.021 6978555.609 0 0 0 0 7570157.011 C03049;C08316;C19623;C20338 13-Hydroxydocosanoic acid;13-Hydroxydocosanoate;Erucic acid;(13Z)-Docosenoic acid;cis-13-Docosenoic acid;22-Hydroxydocosanoate;2-Octyl dodecanol;Octyldodecanol M+H-2H2O;M+H-H2O;M+H-2H2O;M+Na Multiple NA;InChIKey=DPUOLQHDNGRHBS-KTKRTIGZSA-N;NA;NA 321.3144 26 4;4;4;4 321.487_191.8 0 0 0 0 1666257.844 1742991.681 0 0 0 1007464.666 935493.1063 407934.961 316857.6602 574931.5089 2147449.522 613819.0942 0 0 140610.6379 0 804156.3785 1312284.683 714752.4888 0 1220966.375 1636713.126 1580155.717 0 265051.7793 0 307886.2255 0 440451.1411 268794.6311 511310.6759 552043.4368 373711.6783 0 472098.5777 530412.9034 104123.6203 406450.0567 490328.548 505693.091 1356793.16 756393.8855 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309471.6959 0 0 0 0 0 0 1684340.136 0 0 1193902.55 0 0 0 295392.7707 0 0 415809.8067 442203.3734 0 0 0 0 0 0 0 0 238060.9523 0 0 0 1930033.056 0 596161.8354 0 242961.7749 0 0 0 0 0 0 0 2212339.602 1074867.824 0 0 335491.7118 0 0 0 0 2528931.848 0 467096.7382 406861.8625 0 0 0 438732.5869 0 0 0 382052.7205 361090.5422 471674.8508 515703.3593 0 0 0 0 0 0 0 0 455233.217 0 0 0 318820.4292 331391.1464 0 0 0 890405.9424 356277.6526 1016361.212 0 0 0 394329.9816 477879.7437 0 0 0 1157350.41 4544852.807 0 0 980860.3499 711222.0592 706447.8261 816034.4132 0 458041.5251 513968.7434 301800.9017 0 0 1408576.769 1140388.809 728620.017 0 0 0 0 - - - - - 321.487 191.8 4 321.8841_19.9 0 267626.8068 202651.2401 323001.4577 229416.3829 281704.1876 156767.9545 178081.7626 131357.413 215295.9529 118204.6243 94980.9134 97631.16452 105717.3298 98067.92024 99149.6095 49325.24198 88027.99993 69805.53573 99152.17959 88919.50206 100497.4643 103712.1728 98888.10221 239652.273 211857.9673 61140.29564 65330.99818 62561.07696 113786.9501 66061.8693 81070.91005 90752.14131 80647.80796 72442.45446 100250.2532 66732.98568 78043.17606 55085.95206 51465.81088 66374.13599 351926.2846 13674.31268 634310.147 23297.23488 29850.98028 15658.26634 135566.2668 1184834.399 0 90086.20185 91830.09695 85240.65306 119917.0212 112840.947 137049.2112 153440.9877 0 119632.1067 107802.9672 107644.7623 112605.5512 149157.9857 0 103545.0887 90423.72994 101349.1535 100521.172 102435.2876 110232.6596 103775.569 81691.32862 108710.8704 108163.4341 94115.7847 164776.3968 0 91315.06623 72615.20939 98414.44333 94669.2288 96368.88478 97210.88445 117782.4383 117297.0824 113057.4092 134786.2802 102372.661 80666.3647 82435.5653 110099.032 90109.86887 91205.10563 108672.8211 200521.968 68744.37762 1481421.2 618735.3095 0 620159.475 75670.56567 99680.89265 102660.0459 98251.65785 91866.21615 56681.52974 117368.4092 119025.602 132728.268 84988.22809 122957.1424 0 61234.80362 92202.26621 0 73844.12134 102772.5532 101178.4822 92104.96704 117617.6258 97364.02781 110297.9486 109835.6549 85471.61689 95179.29361 90025.54488 80148.12608 70793.17927 0 0 66431.72374 89214.44596 73314.29059 87452.92224 124494.3057 84101.90628 98893.34175 90001.34274 115513.6745 137307.7063 108540.5131 126693.4303 194690.6659 96897.15535 1241089.225 1053556.884 0 479403.0427 73192.24047 105865.3562 108413.0451 112536.819 107658.5849 117768.1561 120260.744 124744.1418 123858.2868 103637.8401 117322.4573 97696.71048 98179.25201 81498.96481 107414.0537 101134.8189 31961.34838 88282.58591 98664.72792 115772.7817 114424.5997 111652.1052 0 0 0 72363.27975 0 0 69164.81186 78347.77294 146439.1115 76935.03478 71691.30806 0 77435.5086 0 79930.70481 100124.7421 56097.06536 388083.3609 59917.13152 896780.606 88765.77953 - - - - - 321.8841 19.9 4 321.9432_109.4 0 0 0 0 0 0 354743.9496 0 0 0 0 0 0 0 275193.9893 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 528826.9676 610539.905 0 335655.2974 611816.1374 0 0 684548.6096 479393.6022 331374.5372 0 0 0 674360.5138 271614.9259 1693917.378 0 0 363653.8726 0 753685.158 742782.656 0 0 0 289100.1376 232641.6983 0 0 878529.7825 0 0 0 0 0 0 285787.8473 0 477177.9965 0 0 3833254.972 0 0 0 53347.56974 0 0 310374.3611 344134.89 0 0 0 947839.884 0 0 0 0 0 0 0 0 0 250734.5354 0 0 0 0 311455.0465 341931.3512 0 0 0 0 0 0 0 0 0 0 0 0 0 144751.9148 0 0 0 0 0 0 0 0 0 0 0 0 321407.491 315110.5699 0 262996.0737 297083.1256 327754.5642 0 0 0 0 0 0 0 0 0 0 0 0 0 319824.0889 307575.6524 0 0 0 309796.3962 0 0 0 0 299207.0778 0 0 0 0 0 0 0 905291.0036 0 0 0 0 0 C06911 Cisplatin;cis-Diamminedichloroplatinum(II);PtCl2(NH3)2;CDDP M+Na Unique InChIKey=DQLATGHUWYMOKM-UHFFFAOYSA-L 321.9432 109.4 4 321.9702_64.6 4135496.153 848472.9357 1416611.503 924380.7232 2663420.313 2590954.52 5214933.986 4963039.257 4563779.94 8694576.886 6961385.942 9405941.412 6479849.5 7743621.525 4701171.251 5603050.737 4456669.399 3968660.141 7024143.608 7097173.185 8448372.975 5829328.133 3508237.894 4936873.783 3601489.328 5076382.992 4228378.684 8912916.558 7123543.147 7485552.889 5393703.62 6508602.234 6272082.297 5519576.875 6865306.528 6571439.225 8157944.648 5570777.233 6367191.145 6175492.073 5809891.293 6661075.192 8326383.905 8934395.264 3258900.231 3407653.419 2031784.078 1492820.397 0 0 0 0 2247217.476 2571270.643 4830146.545 5278796.132 6054461.075 6765657.256 6122779.708 10580564.21 5898914.624 5904620.677 7712094.243 6548646.544 5916496.09 5228527.347 6792454.469 6080552.541 8995488.388 7557960.131 4180109.986 6630065.915 2169604.821 2494775.843 6457549.391 8265849.713 3721074.755 7031506.644 5444623.719 5775304.895 6896626.55 5607556.391 9130061.305 6161498.029 6357721.375 8723489.528 5213273.828 5456077.291 4871879.098 5993561.242 3885222.175 4830721.128 3729181.109 3363194.835 1296821.455 1540803.277 0 0 1703297.932 1837632.653 3068140.218 3165125.919 10753957.31 6332135.926 5461869.69 5400279.521 6316406.355 4361513.633 7202483.69 4972569.975 1019533.807 6778823.075 6497927.232 8682730.411 6798461.22 6237678.568 7406391.982 6195020.603 6796961.095 5963226.995 3281079.633 3122149.832 7776503.379 3782212.814 5311766.072 6244525.686 6391432.106 5742223.609 8116618.99 6559753.034 7135053.84 5673349.585 6545262.377 6394379.922 6735590.573 5076576.722 7043936.914 5538581.644 6542128.484 4914665.854 3894684.141 5146735.7 1214094.453 2498106.155 0 0 924549.2435 657763.6888 3112639.238 3160271.69 6659092.239 5617575.754 4835074.708 5937319.902 6350243.223 7169295.681 6818169.766 5065046.014 6261203.084 6570577.021 6006820.679 6922566.868 5561360.161 3806212.52 3162358.931 6428661.25 6128627.668 2892449.492 2903993.234 5726308.736 6295103.869 7772426.394 3951473.909 7137537.193 7659449.545 9774644.876 5815768.209 5948018.189 7304619.769 7242837.446 7080027.02 6234788.083 8830212.043 8819988.9 6419630.116 4396320.511 4792095.274 703169.7516 956141.0541 0 4066542.147 - - - - - 321.9702 64.6 4 321.9996_230.8 0 0 0 0 440889.9514 326523.3962 136228.5427 111187.6706 308808.2905 207895.7088 387934.4423 1566830.966 825728.0584 571904.4429 220740.8817 245099.7415 282132.7112 0 163128.3549 143119.5188 791547.2792 260458.3977 338101.6887 472416.4828 316728.946 340923.3448 200789.5775 753901.3827 319128.6624 474592.0841 324413.6972 258524.949 325833.9567 353631.5258 153465.1198 912032.7279 1113418.857 379676.7301 129083.3887 316009.208 153180.5256 602406.4823 108703.8964 179107.9546 209407.3356 227838.0531 0 0 0 0 0 0 0 0 0 0 1051797.279 0 282170.3401 692908.0135 181535.5218 323900.3661 433633.9181 0 0 0 0 442403.1995 232498.6065 517833.2662 89143.37013 350044.1202 0 0 1104704.514 169904.2034 222141.5941 0 183445.5817 550469.6466 205898.9617 434669.3395 328071.8169 870807.655 0 397710.1383 153855.6806 177760.177 256682.692 446818.1142 142825.0084 732389.3689 106707.3733 137411.3064 0 0 0 0 0 0 0 0 308052.1811 245605.6613 583038.1683 1041940.659 145015.77 0 98921.7577 1248664.544 328088.2776 0 470620.2894 183855.7941 210520.3801 122628.3069 0 0 203852.0443 278514.2863 0 0 0 367085.2784 814990.2038 178211.4194 167413.5231 243544.603 764430.5652 220920.6896 398104.7094 295261.5344 599802.4933 0 566135.0381 219912.273 269261.6364 191712.9495 170642.1641 232460.7771 177047.3396 0 0 0 0 0 0 0 0 0 324565.4501 523623.4491 325691.9443 239786.2357 348903.8418 361105.4104 0 427067.6833 124411.3436 299257.8603 317607.4815 468980.735 279989.8841 0 0 315172.5699 0 0 0 356178.3886 342729.9704 148485.3905 241812.6144 308494.636 298268.8015 1787809.516 345215.7252 232526.1871 665910.2717 580589.8555 356892.9736 591747.5501 0 286710.7169 344339.4748 134497.3593 125346.7786 0 0 0 195446.8124 C14128 CGH 2466 M+H Unique NA 321.9996 230.8 2 322.0111_194 5755192.946 2775121.937 3487164.599 3719257.909 33681031.37 34550903.79 8116413.32 12034340.02 15278779.51 21595665.41 22530425.61 15383794.3 15390582.31 20997658.69 12677565.41 21631584.76 15869991.3 10775648.61 15048520.2 14362110.91 21441703.22 28024511.53 22831946.82 16417085.16 31977725.53 35484208.66 13150864.16 19345100.43 20402019.91 16345916.38 17275462.27 17780912.82 17345306.93 15424354.49 20795194.45 18147651.18 16864993.21 17743966.09 14040808.89 21186970.09 15965431.71 20817363.44 23477764.72 21899019.66 34292555.3 36611278.35 4121879.42 3785938.26 3161604.199 5156244.651 24955278.23 23107828.77 12973230.45 14558256.73 16909281.2 9195626.153 14500728.42 10637424.56 15605210.28 15798391.81 8249899.86 15571603 32740041.79 9193815.294 22088915.28 8669718.357 8169080.765 21263840.84 9595425.938 11025384.72 13685203.62 17177862.77 16222297.88 16176370.38 19967255.61 23098996.11 15353813.93 10075783.14 14129250.77 14503085.73 10474231.54 12261406.67 22913736.16 19832818.14 19717238.17 12538811.56 16567360.59 15432965.42 21192242.38 30433184.59 19442268.73 24483684.4 41214769.1 43631154.03 26234410.9 26868750.07 6164033.768 1912234.109 4427354.774 4213147.885 12873949 12526570.92 15516848.61 6151403.493 14334100.51 16237434.74 12657898.61 14255158.05 26147734.09 15757473.02 15005518.4 13601319.14 27702808.64 23424741.72 14096523.45 16658688.7 14810573.35 26290075.09 24843001.39 22602505.98 11837610.06 11171923.97 24643997.19 16695711.1 21427698.52 22978183.06 18981620.8 22883792.57 24439091.05 21444598.66 31165531.91 15327392.44 20319717.13 12792534.1 24708201.86 18864953.5 19520981.53 21427861.59 30331185.63 30861977.26 34138067.3 29787697.83 3567991.492 4212281.386 1838379.653 5922325.116 2155950.26 2360691.902 9776712.297 10406101.06 20324419.35 7768305.337 12135951.55 11714090.54 24567336.68 25126454.62 20819587.01 19330061 14194732.21 17751972.29 27002188.56 24655713.38 18762466.39 17099393.7 15791270.92 23283038.99 22852560.53 9811019.044 9967881.511 23173056.23 26095344.71 24490909.96 15348106.43 22955470.26 27595097.9 26136894.89 26642849.34 22051775.79 26972833.44 31587979.08 27150679.46 24702048.44 20110274.5 23756333.04 23864645.88 26608846.44 27328544.43 2193640.161 2224090.934 5592751.085 9179577.361 C06837;C18701 Azathioprine;Azaconazole M+2Na-H;M+Na Multiple InChIKey=LMEKQMALGUDUQG-UHFFFAOYSA-N;NA 322.0111 194 4;4 322.0775_25.9 0 0 0 0 1420453.722 3184502.735 644828.1079 0 0 0 0 0 0 0 641447.3857 0 1824079.546 0 0 0 0 2963989.625 0 0 2881198.006 2525004.608 0 0 0 0 0 0 0 0 0 170058.3542 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 981559.418 851647.4527 0 0 2352930.512 0 0 745909.7744 0 0 0 1488731.797 0 0 2000191.33 0 0 0 0 0 1242778.752 1836486.851 0 0 0 0 0 255031.0832 0 0 0 0 0 0 0 0 334841.9595 0 0 293760.341 340204.2598 889961.3211 0 0 430654.7707 0 0 0 590338.0125 644855.5716 0 870193.0883 0 1115514.665 0 0 0 3135771.975 0 0 0 0 0 0 0 0 2012561.125 0 1248579.06 1677100.996 727271.3138 0 2114334.915 0 0 1075725.831 597776.6435 0 490435.3188 674595.0934 0 0 982200.5593 542714.2833 0 0 0 0 793635.6322 762503.3586 0 0 472854.8808 0 0 0 35230.8487 885155.9077 0 1058936.852 914562.2582 0 0 0 1141029.79 928444.6044 0 0 324807.1378 468147.1663 0 0 0 574085.7891 122843.3094 2815653.965 3222850.89 0 1628791.886 0 0 2702314.335 1913603.504 4074414.847 469962.9244 0 4115251.593 1048655.668 675901.201 1117133.932 0 0 163072.4612 290944.4283 469649.8454 0 0 1548001.689 1834388.485 C03495;C20775 Deoxy-5-methylcytidylate;5-Methyldeoxycytidine 5-phosphate;beta-Citryl-L-glutamate;beta-Citrylglutamate M+H;M+H Multiple NA;NA 322.0775 25.9 3;3 322.1317_70.2 0 0 0 0 796873.4256 950539.2527 600593.9587 842951.4527 922620.2305 0 856199.2538 0 0 1218947.819 1038747.107 617630.8071 515751.1297 0 876722.1528 2813006.488 0 0 681917.809 1648494.012 1086003.326 924199.1927 1028112.183 3201655.061 6718112.787 1635072.328 2818787.4 1140582.014 0 749916.737 0 0 1059055.973 1148362.876 920655.229 1190609.396 1471124.254 1101981.564 409567.3973 1240561.679 620897.6256 754515.1234 0 0 0 0 0 0 444438.3578 535698.9546 0 0 0 3347401.954 3470563.905 3134319.028 1956403.49 0 0 2074654.371 2857420.474 389831.8919 0 0 804786.1153 4690054.738 0 1096573.139 637745.5701 655009.8224 864062.175 787848.9445 0 0 402126.12 1112909.247 544721.9634 1214303.113 0 1075270.035 1704421.685 482303.2961 783769.3089 609194.9854 736615.8604 1031832.798 560994.876 800675.7905 1215600.132 841680.9136 0 0 3529684.701 1492612.762 146014.0789 0 584806.7785 508787.8929 1451447.399 975533.3449 1736650.563 0 1140991.755 0 0 5039471.084 776799.4578 0 0 0 0 849055.5746 1414305.054 1219716.885 1280750.227 0 889557.4315 598479.3037 945794.0068 1290542.061 961446.6403 628414.5536 0 601317.4646 5132724.744 0 953619.2143 0 527805.6694 1065443.194 1611663.292 385527.9904 537234.6911 941988.745 0 1117019.868 890780.0028 930146.3223 3938941.847 0 2928201.977 3130545.316 0 0 459683.0786 282501.9518 899245.8865 2072395.895 996235.2143 4974919.919 1279715.594 0 0 0 1626365.655 3108546.786 1071056.913 2210904.092 0 0 0 740712.1903 0 377020.9678 489404.6374 997755.6208 1234930.666 0 0 1581593.696 0 1389733.53 1075096.883 3008341.8 0 765855.9481 0 1498077.722 899613.6341 878675.3329 677301.6669 469475.0154 313826.8245 0 0 3272714.244 0 C07868;C08740;C08761;C09914;C11095;C14324;C16627;C18354;C18356;C18360;C18836 Metoclopramide;beta-Cotonefuran;6-Methoxy-alpha-pyrufuran;Bakankoside;Clomazone;FMC57020;Diazinon;Albendazole-2-aminosulfone;(S)-Chiral alcohol;(S)-Hemiketal;Dihydrokalafungin dihydroquinone form;DHKred;Griseophenone C M+Na;M+NH4;M+NH4;M+H-2H2O;M+2ACN+H;M+NH4;M+2ACN+H;M+NH4;M+NH4;M+NH4;M+NH4 Multiple InChIKey=TTWJBBZEZQICBI-UHFFFAOYSA-N;NA;InChIKey=ZUMWPOBUQWYISM-UHFFFAOYSA-N;NA;NA;InChIKey=FHIVAFMUCKRCQO-UHFFFAOYSA-N;NA;NA;NA;NA;NA 322.1317 70.2 4;4;4;4;4;4;4;4;4;4;4 322.1854_16.5 0 0 962306.3546 1123991.459 0 0 0 0 0 14221447.81 0 15238837.33 0 0 0 0 0 3440920.328 0 0 22714905.46 0 0 0 0 0 0 0 0 0 0 0 2526506.561 0 0 0 0 0 1930059.877 0 0 0 0 0 0 0 997475.0319 1041151.44 0 145071.5773 355112.1789 1694534.105 189561.4094 304141.3356 9585772.734 29406364.2 251230.4703 188397.3962 178290.1049 187285.563 197350.486 213994.9824 13015602.65 282783.0319 304131.078 308558.7879 253788.1774 244976.9099 736616.8261 211772.2078 246348.3047 919285.2789 234074.8785 245794.395 219875.7018 254705.1165 12234082.87 293607.2394 502734.9157 13051535.42 267187.7083 262869.71 11767232.42 789633.3891 241401.0258 188800.118 415090.9678 623406.9568 244473.3962 227646.0472 264044.4268 453084.1793 230653.3042 280304.4866 183101.3593 565398.5166 232062.6075 928984.6781 1688792.727 1859745.55 923599.5256 1529757.275 959241.185 2167514.956 856200.8474 3718621.352 998486.0367 938814.0952 994596.4871 0 1013977.146 1006764.216 984229.5366 967498.0917 975072.6499 1002546.582 1008398.088 991676.4613 934308.4685 993536.1471 1004751.124 1396038.258 965036.2375 949280.0435 905289.8431 35415573.02 3167733.823 975721.4536 807187.9408 957257.9565 949451.8579 940868.5039 954792.0115 915282.8929 779771.2798 1302105.718 943370.4481 1653314.7 979215.8302 3840173.867 945051.7742 1170719.285 1031577.48 1628556.253 933734.9358 1251646.331 1184031.666 1529412.53 1977015.758 1750787.413 1212652.287 1207059.412 1229819.419 1208558.744 1188496.624 1307642.307 1176892.746 1235486.35 1231170.641 1235294.946 1227089.631 1148823.551 0 0 0 1230203.367 1252505.371 2057943.268 1347632.109 1180568.162 1378253.359 1370411.485 23645192.34 1360629.364 1270042.779 4451613.728 1278514.693 1307367.733 1216242.255 1370509.465 1108986.417 1295783.223 1365259.522 1878765.031 1251036.8 1312055.427 1101417.977 3289417.242 1499809.823 1215595.126 8150216.352 - - - - - 322.1854 16.5 4 322.7132_53.7 3842451.399 11318548.23 8247617.582 13621649.49 3882434.601 4589806.596 0 449364.9707 0 3520760.078 4680190.774 0 6935020.959 6248068.026 3179080.475 4547307.122 548063.3097 0 4225285.573 364243.0157 1363758.766 6241550.728 0 1510046.543 4726174.749 4477869.247 466841.0657 0 4374482.119 10435715.52 4782548.426 2548004.598 1880382.043 2801340.603 3966101.916 0 0 2776346.571 1070202.479 1463622.603 2421280.963 5944081.46 6000188.708 4042006.047 4238440.366 4313124.897 12996699.43 8998561.402 16147778.18 19360536.85 10032899.12 10308321.27 0 0 1900392.61 1620535.854 1755254.559 2051975.367 1708543.07 0 2042579.688 1920809.848 2867478.037 2397263.689 2181521.238 0 3542665.957 0 2800193.162 2414499.169 2369639.07 2418368.805 0 0 2155051.181 3515699.329 2403053.919 1495513.935 3967167.709 0 0 2783907.67 2382220.342 0 2993633.262 3261135.694 2801101.916 2618239.387 2294169.655 3713898.161 0 2221073.613 2610268.69 2256506.389 8881544.564 8779660.551 23573877.44 21834980.1 7805319.418 7957651.532 0 0 1763037.059 0 2424230.28 1902604.311 1909223.332 3141973.987 4335870.359 3461517.381 4043318.646 1348873.244 3498258.429 2263468.655 3361014.51 2357874.842 0 0 2455270.492 4375098.899 0 917180.1414 0 2447015.552 2553478.972 0 2237791.467 2045525.177 0 3660066.718 0 2355236.361 4605911.061 2038946.124 0 0 1480256.763 0 3236715.536 2081325.681 0 1468153.896 7325697.066 6273809.652 21177432.82 20257881.53 8730150.415 7748577.918 5547215.798 0 1703760.55 0 1572618.19 0 1395252.203 5027161.386 0 0 0 2518004.096 0 3564546.956 1641585.461 0 0 0 4600851.357 0 837520.7747 2784673.127 1435020.528 0 0 2089908.347 3129083.472 3651718.326 0 0 2333951.582 1926313.383 2249669.901 4710152.754 2395080.814 3099687.708 2536344.734 2062048.793 1617820.884 6802572.707 6330330.282 21319461.8 3418285.107 - - - - - 322.7132 53.7 4 322.7373_78.2 0 0 0 0 3115225.454 880290.9381 0 0 0 2183869.654 0 1157912.566 0 1599618.905 0 6630155.276 555989.13 0 0 0 1618327.436 2927240.632 0 0 0 0 0 0 2920194.679 0 0 0 0 0 6239888.901 0 0 0 0 0 0 0 0 0 2735760.514 0 0 0 0 0 0 0 2999742.773 0 1856730.308 0 0 1820157.601 0 1556660.733 0 0 0 6516246.458 0 826322.2528 970483.3654 0 1426272.517 0 0 0 0 0 1955403.904 0 0 0 0 0 0 315412.3374 0 0 0 0 0 0 0 0 0 0 0 1980416.1 0 0 0 0 0 0 0 0 0 0 4231856.293 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 494945.5936 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1704771.422 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 322.7373 78.2 4 322.8109_55.5 54105196.26 44778402.39 46187718.55 44690642.28 80303664.67 80802269.24 67521327.15 74447584.91 74427097.73 82721297.6 83562146.87 82164434.62 73749977.15 77404670.23 76083099.6 84277387.14 74967150.07 74379744.35 86796555.25 77192039.41 76365352.68 83868672.45 61690116.67 87177967.77 84097929.44 82496758.97 77487607.14 75552133.54 84053198.14 88411804.69 82562082.28 84372896.47 78046216.35 83507411.66 80743872.47 79052962.31 79542356.84 80162740.15 76398679.13 79477942.5 78815431.06 87973372.28 87899866.94 85485990.95 81569141.34 88270276.29 48932307.47 50145324.53 45181689.6 49764796.48 51933175.83 52561881.93 68884343.23 66632332.32 82855956.56 75283126.99 76718587.07 78381627.79 82571994.1 80192241.25 83964394.89 86971508.86 93160808.8 107945343.3 79662632.27 74834550.54 73033161.8 78309832.74 79201134.08 79861333.56 79107931.59 79315514.25 61762497.36 60990077.34 76591690.73 83253692.59 82360843.97 73518258.65 78186649.7 80999450.26 76041877.3 80830490.2 80408087.5 82068626.2 82807144.95 82568375.25 80721809.38 77478882.76 80398018.15 83683504.03 79939667.18 80337002.11 75126583.87 75861168.18 45690894.99 46879974.32 44463802.22 42117106.52 48996981.74 47904312.61 61312630.87 58918005.57 84411479.52 79996616.6 80477579.62 79237740.4 83144863.98 89814959.81 89531287.73 72059839.18 80280957.25 74895607.92 90706254.62 81124993.82 76406631.09 80339322.98 81370841.25 83117839.18 80568828.76 84697427.69 59732880.53 60646225.55 82606063.22 82723428.94 79027805.39 79842168.69 83942190.89 81295325.03 91352298.99 80107331.88 85064421.81 77509964.39 83757307.65 79082775.94 87653476.09 77902320.53 79094589.93 80753078.08 86563194.21 82853359.28 73435276.1 72879422.6 45494814.23 46060905.26 42248421.42 43445555.52 51248535.25 51273948.51 59494153.86 61421678.36 83666645.29 72440700.26 71270941.19 74694111.78 79977904.99 80788930.59 83078379.6 82298116.37 75571197.74 77587629.05 87077285.42 90318036.19 80072423.53 80535592.65 80423401.07 78457010.24 81782806.95 61465510.02 60651969.69 86479041.6 85062234.78 83036711.26 68185453.5 80147585.66 85543943.75 100607680.9 83646966.76 77689570.93 112180670.3 80751399.3 81245511.43 81782928.71 82317505.45 81697156.22 83613361.38 73326866.11 73639193.1 51401381.94 51744683.07 45219683.4 73869475.29 - - - - - 322.8109 55.5 4 322.8869_13.3 0 0 36176.44145 62343.85391 0 33233.37136 43904.48202 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43786.65608 83944.84539 88067.29206 197706.4513 249384.0189 273159.3034 318646.6536 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233837.4749 130617.0437 214278.4307 0 0 0 166387.7338 73825.76936 0 0 0 0 0 0 0 0 0 303619.2819 0 0 0 0 0 0 0 174624.8932 167328.5365 300312.2047 230689.0124 170118.6361 57147.30647 0 64072.68296 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205840.4088 0 123336.2992 191058.1018 189323.8236 184203.0378 139153.9183 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188798.1308 173041.8667 0 - - - - - 322.8869 13.3 4 322.9308_79.9 0 3027329.42 1507629.693 1656558.27 1090221.674 1161471.052 763095.8191 1291800.566 1134904.938 1641455.793 1859321.074 1057120.078 0 1066999.067 1212403.483 2190003.045 1692595.164 896313.9847 1431780.223 683434.0703 1432730.651 1968274.975 1049400.942 882898.4654 1054327.809 1093956.64 791386.2596 1248978.729 1621897.024 802950.9181 1516435.843 1161121.342 1300435.339 1502125.818 1885795.186 0 540836.9989 1954515.029 1366160.225 1010769.442 1846143.677 1760877.804 1917602.829 1738140.977 1041991.83 1246806.506 1667233.835 1920694.298 2517542.264 2902161.735 2322382.003 2078279.633 586571.775 783627.4033 1478813.938 1011613.09 1455466.225 1131669.992 1333146.12 1353041.527 1365414.262 1461750.795 2248953.74 1730582.828 1204352.942 1065388.388 865275.4388 1833247.796 1244980.357 1440640.995 1174775.59 1178905.235 578847.5592 565456.442 1311841.099 1699732.201 1633501.377 854245.9257 959968.0173 1294527.807 1072348.125 1265562.59 742090.6759 1789508.722 1311323.017 1511417.985 1381559.794 1548000.323 1308313.71 1397305.007 973824.263 1411573.427 1042485.452 920030.9843 1855577.126 1939987.084 2790110.418 2241598.762 1933470.547 2038556.031 446843.8787 433020.7908 1172332.03 943227.7277 939786.3125 1142072.92 1277838.263 1352192.203 1064380.933 0 1853726.115 999546.1105 1650342.65 1148777.344 1225475.076 1396353.65 1088047.411 1261507.907 1748622.638 1110868.561 446693.4197 419795.3276 833649.1472 1296915.931 2587518.992 1802337.658 1226964.735 1565705.428 2441724.58 1134686.263 1493251.942 1231829.577 1905361.126 874721.0154 1961373.231 1224475.079 1295655.597 1458970.638 1802283.677 1290245.964 944247.2503 920763.3913 1701713.878 1826311.562 2451625.779 2170469.551 2139022.066 2154323.448 711405.0453 632007.8213 1340770.197 526611.235 1355724.523 991559.9239 1499825.483 1321783.62 0 0 1320599.118 1007460.469 1460838.808 2066702.382 0 0 0 865157.1785 1066895.43 652740.2281 634125.8081 1880714.248 1454892.656 777678.8996 697971.3624 1225251.692 1197022.114 1853643.341 1567775.682 1079134.062 2805761.21 924123.9416 986751.708 1164193.681 1607888.288 1410722.698 1668377.513 941121.132 1297629.765 2059283.243 1973387.634 2351137.98 1018768.161 - - - - - 322.9308 79.9 4 322.9639_68.9 9514483.532 3079036.477 4366558.887 4407275.996 10727942.16 10655095.78 13106162.85 14827841.58 12827212.93 19924992.47 20637844.54 15203965.74 13733642.71 17237802.32 12453410.31 16014311.3 11022950.73 10626640.83 17240183.72 17988874.99 19629857.12 13875206.85 8133552.367 11088682.07 10899613 10777803.93 9644276.646 18635988.97 14372938.1 16790386.53 14587648.82 14318788.08 11711364.43 12187682.1 15483552.61 17269119.98 18850716.88 13166700.72 10549207.84 11056868.66 13507557.56 12828657.18 18018557.47 16526875.5 9942993.917 9703936.3 3942778.152 3694455.54 1209488.032 2171824.75 3117052.041 3184742.744 6777612.841 7198823.51 16994971.84 14715979.29 13707845.2 12014042.29 14419292.31 22258142.73 12992460.89 12962903.81 16369451.42 15094485.42 14655515.04 13005339.78 16500287.39 15922012.3 17860251 15986557.28 11932138.46 12304459 7425011.092 7320944.007 15775358.75 17974444.19 12625681.66 15947524.68 15148814.01 13787314.74 14969998.77 14529213.59 17691436.85 15718238.35 12077731.97 20377201.05 15047933.99 12559056.29 13613501.7 15214952.85 10769081.86 12469793.71 9360062.403 10284598.26 3297318.918 2614962.192 1251095.447 1937861.571 3578204.824 3796214.149 7428988.477 7037100.233 18991505.93 13379922.31 12703742.67 11495597.67 14729446.02 13502023.48 19498744.92 9072820.036 4360455.831 16408411.02 15921821.08 16206330.82 13165109.07 12660086.55 12855441.5 14935064.53 17846670.8 15458145.71 7114737.271 6818737.894 16228701.15 10648541.37 13845189.84 16637877.29 12849668.4 14335296.52 18377384.6 15846849.96 16277526.32 12250453.12 15102584.61 12965970.98 19164285.92 13295741.1 18270269.22 13546131.66 19707227.43 10692231.16 11227340.33 10741393.33 3444827.78 3497507.674 0 0 3443290.255 3950480.343 7189724.781 7480719.964 14163507.1 11499435.8 13171864.4 11666958.17 16217126.98 12422470.22 12338310.88 13366190.73 13927878.48 17486754.09 16897638.71 16189998.26 16508297.88 14145481.39 13384788.37 12461931.59 12593197.5 7289897.829 6973124.774 13524226.61 14441682.66 16991810.91 9618041.568 22288581.83 18115625.11 18388658.69 15564180.37 14143168.95 15510425.72 15497279.4 15369655.16 13133761.22 12866568.22 16877932.74 14266496.17 11719134.12 11937493.18 2814993.098 4048105.378 265235.9691 11457324.85 C02791;C11453;C14419;C14712 34-Dichloroaniline;2-C-Methyl-D-erythritol 24-cyclodiphosphate;3-Methyl-1234-tetrahydroxybutane-13-cyclic bisphosphate;24-Dichloroaniline;24-DCA;25-Dichloroaniline;1-Amino-25-dichlorobenzene;25-DCA 2M+H;M+2Na-H;2M+H;2M+H Multiple NA;NA;NA;NA 322.9639 68.9 4;4;4;4 322.9702_73.5 0 0 0 0 0 878038.0118 2240922.659 0 0 419868.8551 0 0 0 0 0 1130221.235 0 0 0 766695.8356 551761.6473 0 0 0 0 0 0 1287321.849 0 0 0 0 0 278733.6257 0 0 0 0 1458453.852 0 0 0 0 0 0 0 0 0 0 873916.2875 0 0 0 0 0 0 851029.2835 0 0 1159418.125 0 0 0 834806.111 0 0 0 0 0 1473647.753 0 0 0 0 933924.198 970210.1757 0 0 872265.0003 1853553.746 0 0 2526395.712 295444.3087 0 0 0 0 1045869.288 0 0 0 0 0 0 0 940290.9019 754421.4515 0 0 0 0 0 240007.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 881327.7448 0 860139.8977 0 0 0 0 344438.0081 194489.7868 0 1136999.727 0 0 1103856.779 0 0 2748039.298 1800614.904 0 0 0 0 0 1353611.494 1390826.132 644608.6866 0 0 0 752109.5793 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1475544.781 0 0 962626.4821 0 0 0 0 0 0 0 0 244158.978 0 0 0 0 0 588367.215 0 C02791;C14419;C14712 34-Dichloroaniline;24-Dichloroaniline;24-DCA;25-Dichloroaniline;1-Amino-25-dichlorobenzene;25-DCA 2M+H;2M+H;2M+H Multiple NA;NA;NA 322.9702 73.5 4;4;4 322.9823_62.9 0 0 0 0 812756.9392 570633.3698 0 0 639458.4979 1284180.334 2119277.699 1743518.065 3633076.867 1975045.364 2279588.961 3964432.319 2308797.573 0 4034058.007 863680.1039 2604814.168 0 2125998.284 352373.9551 387752.5166 1269200.525 31457336.73 3039233.258 0 2225070.814 619502.6549 0 1905041.094 2549669.362 0 1967721.511 1943210.691 319177.9292 846773.2242 4338380.919 0 1388243.056 0 0 1086496.958 523004.1688 0 0 0 0 0 0 1565356.648 1106559.186 0 0 0 1038165.831 0 8967445.887 0 640561.432 0 1825791.528 0 0 3629594.624 5017084.144 10467864.91 1481909.258 3491972.825 0 0 0 2488291.368 0 2827757.217 2077847.295 3120126.653 8925109.625 0 0 3881189.428 2992926.822 0 3187949.05 0 6681280.477 6084627.477 7554417.406 0 2609209.939 2799563.194 5084687.276 0 0 0 0 0 0 1572407.431 1337292.22 1872539.766 2304678.927 1540130.769 1698106.468 1823677.294 1524064.658 0 38796481.08 2011085.56 1663955.141 0 2094011.902 1609025.433 1713615.193 2251147.464 1440024.535 2017331.228 1404202.401 1538296.316 1411738.208 2081833.251 1796919.136 2478416.528 2209251.873 1566724.289 1502363.462 1755879.911 1618957.768 1471427.43 1758926.693 1928874.39 1623410.909 1702512.364 1426643.022 1688066.479 1339395.538 0 1957957.937 1494438.962 1623182.617 0 0 0 0 0 0 2998427.087 0 0 3448351.555 0 8870019.048 1100530.328 5375919.705 0 0 263161.8191 0 0 1441083.341 0 0 0 2166986.086 0 1611305.525 1601423.068 1153434.582 2815474.165 14146168.59 0 1220745.132 5226320.686 0 3008860.965 2796425.554 0 1475424.89 0 0 3067513.106 848252.2563 0 1143887.346 1267662.367 0 0 0 0 C19557 Treosulfan M+2Na-H Unique InChIKey=YCPOZVAOBBQLRI-UHFFFAOYSA-N 322.9823 62.9 4 323.0144_193.2 0 0 0 0 1188068.728 1224155.356 0 0 0 631279.6357 807584.8961 0 433814.6018 625260.703 0 655128.9517 0 0 0 0 588501.9822 1072198.557 722882.3679 0 1103653.821 1213176.986 0 710314.403 0 0 425830.3966 0 565884.6403 382556.5297 642618.9097 662370.4784 486734.6137 0 0 635845.4558 514495.2452 503910.8441 775420.3705 773372.2004 1091055.487 1028756.549 0 0 0 0 947270.3122 797152.3007 854809.7242 0 0 0 0 0 0 0 0 0 0 0 504849.5614 0 0 862090.7419 0 0 0 441638.174 439899.476 391205.9494 0 781148.4048 532838.0349 0 538336.9193 286136.7971 0 0 633147.9934 529458.9685 692526.3713 0 0 457932.4383 647470.8583 776881.5987 489372.9861 714796.7517 1219361.125 1382087.886 826137.3789 1446630.236 491323.3148 0 0 751012.2089 587595.1309 437445.1227 605121.3518 0 401686.9666 401185.5582 418171.9192 526926.26 1032465.321 0 624855.7176 492347.7977 965160.4804 832748.6894 0 617025.442 560120.9788 1006420.542 1006362.096 851329.2521 528878.5738 426198.8105 915327.259 0 640567.5376 913765.8693 597179.3103 682819.6495 852711.4575 912726.1392 1295833.896 476258.3834 621379.6966 469381.7065 1138077.913 701541.9702 565270.668 861092.3594 917320.5879 1177788.121 1446357.91 1149095.054 0 484318.343 0 173635.0148 0 0 467152.0091 413765.9577 820083.166 208579.6367 434614.7756 575880.805 1043884.933 764573.656 0 0 662105.8168 424500.0858 938279.8587 917065.7058 772978.8347 0 448211.7663 985922.7174 928161.214 419049.0622 417942.0162 817831.5023 452304.2772 1073020.941 671153.3393 980020.0098 815716.6126 1095113.414 738548.3514 900873.4683 0 1314502.322 0 1068054.889 756908.7051 684487.9874 441496.3241 1113491.235 663762.2662 0 0 464706.5546 524774.4314 C10394 Pseudopurpurin M+Na Unique NA 323.0144 193.2 4 323.029_62.6 0 558418.7213 0 0 0 2328659.63 1091367.777 0 0 0 0 1720259.217 0 0 0 1623988.165 1531991.797 0 0 0 1276408.678 0 520443.161 1062503.082 0 2712756.974 0 1754910.407 0 0 1332533.155 3311715.695 1011202.122 1072660.961 0 1961504.316 4259463.238 780505.1587 0 510274.0576 0 504183.2154 0 0 2859057.919 0 0 0 407077.6891 0 0 0 1550580.426 0 0 0 0 0 0 1360164.012 0 0 0 1570449.098 1480281.264 0 0 2472927.127 931912.5034 1938818.388 0 784826.3992 1218638.696 0 2884802.221 1047610.174 2453674.678 3945708.13 714228.4328 762402.1013 1232310.914 2066040.308 1897473.35 1229458.477 0 2653324.783 1007767.136 1600226.014 649006.2886 0 0 1614123.582 1019466.379 1510719.938 0 0 0 0 0 1793343.857 1661089.945 0 1632512.894 868047.3896 1694956.473 773520.1383 1523451.629 0 0 4339909.199 1538604.655 0 0 2334946.795 2539826.144 2382568.648 0 1162599.748 0 0 705686.2873 1221222.801 0 419502.9623 1727716.365 0 0 0 0 0 679815.7925 2010479.614 1519698.367 2047818.816 827218.331 1990932.1 1577858.941 3207751.663 0 1670998.128 1445502.768 656416.319 0 0 0 0 0 0 708839.4667 1120555.549 0 0 0 2943434.867 0 0 0 0 0 1175417.593 0 0 0 0 0 1218408.911 0 1813363.961 1231424.42 0 0 0 0 0 0 4512948.122 0 1092071.834 0 960145.7479 0 0 0 0 0 924498.647 1682153.225 0 0 0 0 C18691 Sulfotep M+H Unique NA 323.029 62.6 3 323.0402_110.3 0 0 0 0 1173579.104 1040916.516 1495576.554 0 0 0 1071545.376 0 0 1777360.844 0 0 0 0 0 0 1341809.588 1324721.225 0 0 1683114.276 2200354.57 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 736140.2281 749619.4134 0 1983079.114 1451504.378 0 0 0 0 0 0 0 104922.4217 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1198804.166 0 0 0 0 0 0 0 2036360.458 0 0 0 0 900594.7818 0 0 0 2216882.841 2073798.533 0 0 0 0 0 0 345958.0129 0 0 0 0 0 0 1142854.561 0 0 0 0 1111633.509 0 0 0 0 0 1042643.423 0 286366.0824 284370.0157 1118533.572 0 1351590.235 2242999.423 0 1196655.066 3211125.287 2212477.354 2334914.75 919130.339 1268000.892 0 2419782.85 0 945052.9204 748563.9111 1150078.572 1446545.293 1634490.626 2069717.952 0 0 0 0 0 0 0 220676.2845 1016270.618 0 0 0 857251.3677 1620333.704 0 0 0 1001002.103 1817544.931 3130303.125 2046030.23 1139512.207 0 1517481.342 0 201987.474 172070.5452 2194488.451 2682593.217 1200390.439 0 940255.1847 2483808.678 3967720.464 2052051.029 0 3174553.945 1174699.22 894587.9641 879858.5538 0 524288.8522 0 1204887.016 981709.3188 0 0 0 0 C01572 Digallate;Digallic acid M+H Unique NA 323.0402 110.3 2 323.0928_81.3 4569623.496 629772.18 381676.1206 286116.9577 483255.3566 439705.1137 98217.50659 400713.3723 2614181.301 1521669.384 1742675.703 3149122.744 4472273.745 1389996.262 1072725.915 2749072.708 1261737.892 55550.92256 572919.0422 868090.2597 853003.5521 1430254.581 1453103.937 946222.4918 577934.3953 381822.8079 1715569.173 905419.8388 3308458.217 947988.9258 2365972.428 728344.9141 1485956.901 1752146.759 1433510.864 1423230.672 3149944.841 2184044.743 662183.0194 2185915.891 1486976.643 3774488.998 1328519.821 1246464.438 397713.6451 359182.2899 393414.0556 688181.1465 612859.2441 775238.7721 623343.4704 579772.2279 0 0 836977.959 451854.8428 1972181.779 672497.7361 584397.7671 2262398.034 622262.1601 1025123.97 3312696.522 1181596.503 1254263.154 659313.4016 500736.6121 1782375.945 1359527.641 1291189.386 2310784.893 635151.1259 0 0 1040703.592 2003458.539 1141810.438 709135.6978 694757.663 1011299.209 1363353.24 1497562.297 1311878.613 1519382.917 1553325.884 6774019.119 1499752.522 1386476.795 789262.2854 2095875.468 625170.4982 764345.222 517265.8312 0 563632.4303 633639.5788 660133.6515 402420.831 489583.354 390127.9493 295523.7352 0 1272058.473 481392.1501 2697460.372 583142.0515 1425385.633 515002.9133 864417.3181 535054.8333 2687703.152 481272.5022 1130712.923 1135527.814 852143.1313 487078.2271 646236.9735 867821.9848 1360709.428 1371201.36 0 0 1111635.011 1358527.724 2685554.164 1575505.67 1044326.242 1939167.205 4575762.094 5312075.889 1421550.047 1387734.262 2136659.377 1153765.075 4403497.234 1152327.432 634774.4603 871460.962 907904.3257 1290970.623 310220.3235 272456.0039 342821.2464 384443.1186 419628.3104 79244.4097 217840.4425 141974.422 0 0 413170.9697 163081.0207 282792.5039 0 931202.7407 987885.2497 1100520.253 3651707.502 813035.4623 2137222.419 1951268.121 2755629.166 1194891.571 910664.6506 0 2471220.575 550774.1012 0 0 1298383.816 2273692.234 1974576.789 171165.0169 1221483.639 3549708.586 2436077.382 930645.1472 808831.1257 3529696.824 900439.6359 2132617 1802944.542 989802.9719 1131960.092 1966310.567 52756.86693 63556.68034 179914.4623 160273.8129 156522.5442 4804292.182 C12374;C12396;C18682 Decarboxytetracenomycin F1;Tetrangomycin;11-Deoxylandomycinone M+H;M+H;M+H Multiple NA;NA;NA 323.0928 81.3 2;2;2 323.1229_62 0 2999959.446 13572228.04 13373873.82 0 0 0 1333557.926 0 525760.4732 0 0 0 0 0 0 0 0 0 3042147.712 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13720978.71 12674404.97 2550946.886 1588363.907 14573078.83 13895674.46 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11902887.34 13071270.82 1639026.958 1348673.152 14892037.53 14456593.02 0 0 0 0 0 0 0 0 0 0 0 0 0 1967571.009 0 0 0 2569851.172 0 0 0 0 0 0 2235574.447 0 0 0 0 0 0 0 0 0 0 0 2205456.354 0 0 7947809.751 0 0 13270112.2 13536908.63 1416075.552 2279441.411 15712656.92 14605776.11 0 0 1682887.907 0 0 0 0 0 0 0 0 0 0 2574981.343 0 0 0 2093017.535 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1073338.219 0 0 0 0 0 13647630.21 13695057.26 2783549.204 0 C19022 Binapacryl M+H Unique NA 323.1229 62 3 323.1447_95.2 2253555.926 0 0 0 861303.1048 809056.0723 577451.7655 739075.231 1988978.076 178016.5858 1026041.113 788259.3676 3355102.169 170520.0304 377069.8789 137742.0566 369997.5116 446364.5093 430770.8306 345085.3181 324365.017 731786.8013 681721.0027 801099.9107 0 929685.1563 805638.1661 697370.5923 0 1112445.885 1240335.088 681846.5652 923275.5458 776306.2909 1342359.362 1384356.23 2213826.409 1589133.752 273602.5834 2125361.464 0 747541.1053 416781.7459 594608.579 822015.7812 979187.1082 0 0 0 228054.9574 639390.9673 515824.2648 822310.4979 398725.3725 623465.2668 0 593549.0093 1128092.191 841527.4879 522402.6279 1226420.052 719742.9816 3217755.168 594135.0331 846332.7894 745369.929 659272.2113 428609.7758 1166465.273 950203.2834 889082.0781 269795.4513 694413.0279 512086.0793 969244.6068 522151.5417 0 666715.5568 449290.6542 992777.374 913488.4939 513128.3679 107966.4537 1937489.436 878484.463 0 433785.1483 494335.7884 0 1235168.483 303620.408 864725.7859 566954.9587 857139.7991 0 0 701187.6692 550749.8371 483315.8106 165638.1069 454766.2283 350315.8883 598674.7579 755180.4862 0 0 0 533243.694 601826.9848 4998960.103 0 655630.5747 755903.6108 790392.1817 332583.7244 859867.8465 669970.6528 503204.9294 0 979524.0272 465445.2666 475631.8137 876025.671 862485.3587 354463.0325 848188.5688 729545.0464 577568.604 0 0 1347553.98 694013.3026 763166.7903 940419.594 1512452.459 541842.7734 394918.9777 657979.4877 769157.9376 0 731960.6656 650840.4954 763367.6188 526801.0374 329892.0547 0 1264159.844 0 415023.8956 328395.8778 699971.4712 572934.6038 675433.0639 1375935.149 648960.9048 1173331.182 1130775.184 0 505358.7518 1084593.641 1470467.903 0 0 0 0 758888.4214 696688.1303 210432.3465 323711.5898 719575.9413 0 0 0 1016943.362 0 0 0 0 0 0 0 508569.5873 643136.3047 1155400.103 1026528.355 603269.3231 413716.0521 0 0 403202.7698 0 C20351 2-Deamino-2-hydroxy-6-dehydroparomamine M+H Unique NA 323.1447 95.2 3 323.1464_10.7 427617.693 401630.2542 0 433958.9421 475481.2602 485561.631 359262.6916 332018.239 424606.9881 0 389982.6059 703374.2503 631679.1286 152908.1152 1177727.52 996130.1817 368236.0731 669315.4925 1125653.052 388833.482 0 347922.1148 602878.2514 420471.4186 578312.5344 374230.6698 351651.6605 421855.4746 751475.3031 854476.3923 411413.7681 319236.1499 745072.129 465366.4156 565178.0473 398127.3413 519086.6846 224982.4478 0 159781.1534 0 0 423285.4956 204912.3592 878378.171 582305.1018 0 0 0 146074.2355 139555.4051 131132.8668 158995.3284 154978.1711 190089.9287 242018.6291 1394811.376 156789.2094 152235.5976 178774.1659 1819134.428 176341.5664 1125306.689 1603338.12 170261.4791 194730.8656 154593.8801 199375.8361 1527892.441 187026.0874 155172.5855 191190.4672 167325.4996 147335.1054 187892.0784 1151620.189 0 0 177675.8458 208246.4954 216750.7118 183687.5654 204570.0674 252730.8804 214327.3893 13810580.41 169183.7298 181287.8387 0 190334.1567 206478.4138 182036.2533 190558.6205 179101.6856 0 0 153581.9775 57841.09714 98245.63188 0 95498.81129 115938.1681 70228.48906 101773.673 0 0 0 162537.4668 70699.99811 237064.1988 0 97944.46415 0 181413.3146 0 82915.98074 212170.3362 3178800.116 4882031.529 163443.6399 70036.25434 44699.18394 123730.0822 187772.546 1939015.648 157173.5841 224124.666 161266.0477 0 215389.4668 0 160089.678 178611.4935 155764.3968 181330.5469 170413.7506 190116.7417 102425.1351 202514.2793 11250361.79 159423.2643 184784.364 148359.6221 88658.72608 98630.63531 0 9626.894407 0 41107.84206 13210.39709 504832.3001 41136.81917 59744.41712 58515.03637 0 0 0 0 21465.11733 112179.0355 0 3110530.468 0 0 0 0 0 33546.24715 0 0 0 0 1102691.803 9456014.715 0 0 0 0 0 0 0 1117408.598 2354775.225 26832.85878 0 0 0 0 0 0 0 C09559;C09568;C20351 Tetraneurin A;epi-Tulipinolide diepoxide;2-Deamino-2-hydroxy-6-dehydroparomamine M+H;M+H;M+H Multiple NA;NA;NA 323.1464 10.7 3;3;3 323.234_34.1 0 0 0 0 0 0 0 4294464.07 3551473.379 485895.5939 9274522.548 11347700.06 0 0 0 0 0 0 0 4121962.481 28277739.48 2051112.803 0 13182556.65 0 0 3350388.918 5996990.583 5672187.067 0 8450566.554 0 0 11357281.76 0 0 6647812.945 832359.2075 0 3168102.632 3324974.237 5079151.856 0 1167592.316 0 0 0 0 0 0 0 0 0 0 0 0 0 1936455.9 54821865.45 6510118.436 15584159.3 9470878.571 4434937.511 17944731.97 0 3574298.451 0 0 444642.0913 839839.8199 6704691.302 1863594.02 0 0 5681316.704 1997434.412 6651563.298 5866814.279 2124929.726 2516083.237 15485516.96 0 2586412.818 2372248.291 0 13875204.72 2491403.184 4859943.159 10888581.38 8676270.726 1969038.913 3662493.1 0 0 0 0 0 0 0 0 0 0 2312698.06 0 19459957.12 13915693.98 15588950.33 938396.3968 1323247.985 5499221.524 4801953.315 336464.3252 2286390.379 0 0 0 0 3122457.771 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5201994.826 3708270.179 0 8054137.847 4313717.44 0 3435436.256 0 0 0 0 0 0 0 0 0 0 0 2640992.302 2312655.742 1495238.215 1639637.402 0 0 0 0 0 2231786.205 0 37346346.56 39767036.67 56265927.48 0 0 0 0 0 0 2857729.351 2879401.123 1830395.737 1677930.61 0 1870608.024 10716919.57 3777869.604 3431836.817 1451530.072 2810198.608 1918737.397 1654299.497 2486185.029 0 0 0 0 0 0 C06866;C12811;C15420;C15431 Capsaicin;Allylestrenol;5alpha-Pregn-2-en-20-one;17-Ethynyl-5alpha-androstan-17beta-ol;5alpha17alpha-Pregn-20-yn-17beta-ol M+NH4;M+Na;M+Na;M+Na Multiple InChIKey=YKPUWZUDDOIDPM-SOFGYWHQSA-N;InChIKey=ATXHVCQZZJYMCF-XUDSTZEESA-N;NA;NA 323.234 34.1 4;4;4;4 323.885_17.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 68047.83701 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 89159.19662 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 56887.87965 0 0 0 88124.26526 0 0 0 0 0 0 0 61897.72304 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58559.03931 0 46286.02822 0 0 69870.1283 0 0 0 0 0 66600.82031 0 0 0 0 0 0 0 0 0 0 0 0 0 71940.07259 0 0 0 0 0 0 0 0 0 0 49945.51406 49504.54736 0 0 0 0 0 0 0 0 60174.23856 57546.36384 40345.52562 57010.18834 46658.93036 0 105068.9559 80345.12764 0 0 0 72671.9043 51594.97474 0 0 0 0 0 0 51329.82776 0 44311.70292 0 67854.64977 74837.689 84351.90452 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29669.47459 0 0 0 - - - - - 323.885 17.8 4 323.8892_79 614845.2856 526246.4087 0 394386.2484 1292570.518 0 0 530154.7258 0 1104959.082 595807.708 0 0 501556.1374 1030477.467 328937.7373 0 256435.5078 0 0 0 1856266.522 488995.1122 0 1341272.588 1501173.556 0 0 499833.27 0 0 0 0 0 0 0 212762.8924 0 192777.5784 782499.6875 199789.6059 226171.1445 1134686.776 593914.6252 1339607.743 1329220.749 0 505600.4144 1281757.719 864534.9699 768717.3098 185783.5666 151385.3476 850812.4325 0 0 0 0 328810.8836 0 0 0 0 0 0 0 246937.7935 0 0 567232.6205 0 0 0 455153.2881 0 0 0 0 283568.5893 0 1057112.321 692950.5773 0 0 0 0 0 0 0 1467623.46 0 0 1619425.814 1780295.37 389542.4828 419028.1143 928801.9416 841524.9642 551824.2831 828581.0932 268338.6156 279530.0585 0 0 0 993892.9287 0 820088.9663 1916272.304 0 0 0 1742088.482 978794.2686 0 0 0 0 0 0 273789.8185 183710.8838 0 0 0 0 0 0 0 0 0 0 510996.6161 432172.9458 0 0 622310.266 0 0 0 1592862.491 865883.0393 433720.4091 509736.5534 574682.1472 702177.0255 440784.139 441365.5489 392618.3903 413171.2759 428102.0404 0 0 301547.2681 663335.7407 0 0 0 0 0 0 1439933.709 762485.7528 0 0 0 0 531570.7932 392918.6789 555335.4286 0 0 0 0 0 982480.0332 1197137.573 0 0 0 0 477838.5999 0 0 0 1439306.511 674845.2837 495084.0513 506275.051 739382.3913 0 - - - - - 323.8892 79 4 323.921_16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389125.4789 0 0 0 172010.6088 118677.6522 138060.1443 0 0 0 0 0 0 113417.5581 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 119409.6375 0 150664.308 100181.3306 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 99438.88506 172518.112 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108542.9117 0 0 0 0 87779.48585 0 0 0 0 0 0 0 0 0 0 0 0 97090.57687 103953.7558 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C18243;C19199 235-Trichloromaleylacetate;22-Bis(bromomethyl)propane-13-diol;Pentaerythritol dibromide M+ACN+Na;M+ACN+Na Multiple NA;NA 323.921 16 4;4 323.9651_82.4 4117534.035 1753313.063 1267531.325 1283044.407 0 1609763.54 0 0 0 0 0 339255.3867 0 0 0 0 0 0 0 0 0 0 431092.8493 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1426489.24 1561665.21 1401484.538 3110634.432 2185172.868 2443545.168 735510.1285 0 0 0 0 0 0 452766.8192 0 349476.9368 0 0 0 161171.017 0 0 0 0 0 0 0 656009.8249 0 0 615239.5706 0 0 0 351085.3601 416175.6127 0 0 0 0 0 0 0 375360.6329 0 0 0 0 2553833.735 2904148.954 2518552.379 2743161.107 2415541.065 2711083.88 532801.7971 408067.5388 0 0 0 1192179.023 0 0 0 0 0 0 0 0 0 0 0 0 342537.0204 0 584378.2632 415834.3416 0 0 0 0 0 0 0 1253382.807 0 0 0 154294.3687 0 0 307202.6554 851909.8023 0 0 0 193337.7712 2325999.168 2535445.104 3032565.784 2367561.752 2314817.597 1886604.225 386361.6567 494097.7057 631130.1768 0 0 372550.0495 0 337470.8325 0 0 0 0 0 0 0 0 0 644601.9743 645804.0136 506573.0439 466591.4938 0 0 0 0 0 0 0 698731.2087 0 0 0 0 0 0 0 0 0 363541.1438 2081367.311 2199547.592 2476177.975 4247153.427 C11070 MC-7181 M+H-2H2O Unique NA 323.9651 82.4 4 323.9823_79.2 0 0 0 0 0 0 0 0 353218.2916 0 0 0 0 0 0 243737.3211 283320.5516 569153.5223 239235.3856 0 0 151926.5891 0 0 0 0 508047.8763 0 0 338392.8723 333858.4747 235131.7557 200254.5085 0 343300.3273 0 1057900.016 1387714.84 191485.6018 0 203210.6267 1143836.642 0 417028.0875 759959.9455 0 2415980.199 1527355.223 247787.8779 233476.6602 1035228.624 3011945.51 0 0 0 0 0 0 0 0 0 0 795931.6748 0 0 0 0 0 0 0 0 0 0 0 225232.6542 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1292903.409 0 196125.4438 2151867.371 2218272.361 0 0 0 0 0 407303.3528 170762.5569 0 0 0 100489.7295 0 0 0 0 0 0 0 0 0 0 0 0 0 462981.8486 0 0 0 163546.7315 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1083850.122 1347845.589 1453126.581 1945488.069 0 0 0 488974.2653 0 0 0 0 0 341568.1292 196733.4958 0 0 0 233785.9072 185699.5397 212602.1279 0 0 0 0 0 0 0 0 0 0 280473.6235 0 0 0 0 539071.8581 0 0 0 0 0 0 385216.128 930066.3986 1603336.829 0 C01783;C11066 Arylmercury;Bifenox;MC-4379 M+2Na-H;M+H-H2O Multiple NA;NA 323.9823 79.2 4;4 323.9866_59.4 9080150.937 1915874.445 2466097.184 1915039.262 18288149.05 19143735.62 10728309.99 10644507.65 10975408.76 12813937.88 12137061 9471588.82 12910262.7 13309364.69 12155147.97 12822043.38 13501811.38 13133082.38 11838619.04 9916480.358 11262531.91 18271616.83 12618075.91 12550695.1 18856887.36 18474613.82 12766404.39 9106306.306 15402527.61 17782984.46 16025777.09 13584919.43 14946570.15 15259507.77 15407572.86 10564322.57 12089573.5 14699391.91 13354234.98 14116452.21 15328790.15 17601762.65 14780308.39 14385328.12 17820684.26 18294991.77 4246849.274 2478633.79 1864177.531 1049193.382 4856183.653 4656788.3 15554557.53 14205807.89 12920840.13 10454045.77 10577310.95 11096357.09 12267970.86 12786120.13 11267434.72 12701975.2 15930586.01 15120302.24 12623583.88 11752640.02 10622065.09 11501881.37 9326639.074 11221141.63 13555980.31 15817180.46 13705656.14 13560442.09 16712095.73 13482503.26 16009815.4 12667797.76 12501507.43 12285027.62 12681863.1 15368668.52 17232097.54 12599075.19 16387875.36 11591569.02 12124415.06 16396463.61 14683825.01 21025022.9 17393407.14 17262306.16 18383451.37 17898545.16 4047395.384 4423198.042 202173.8578 1045066.501 3544845.492 3529295.939 11783564.63 11562170.41 10032566.63 12925012.27 12320844.51 17939844.96 11129949.51 18087977.5 16451591.06 9894387.571 15134986.07 11733499.6 20907428.08 16678641.73 11183491.96 14057323.41 16415501.02 20287534.23 13084730.6 10868520.29 11921494.91 11503568.73 16260985.79 14269091.13 12916014.68 14517326.69 13217817.11 14504231.69 12542726.07 14130200.02 15815610.16 14396048.36 13728335.49 13323816.78 14536398.21 14050781.35 12068127.47 14594319.19 13891565.22 20172398.37 14402735.27 14907903.06 3033374.525 3087735.271 1244520.889 2751617.095 2985518.741 3411098.662 11104725.45 11564523.96 15007557.85 13117777.39 12591321.27 11502938.24 15663962.93 17842013.87 13635263.41 13634400.43 10195197.96 10636780.57 15560257.58 18679032.28 12519612.42 12015847.65 10275846.53 13643457.65 15992100.83 11097964.85 11269934.83 15343490.74 19774230.37 13519550.75 11085338.45 14117446.88 15535389.71 15617436.94 17118083.62 13407740.6 23994632.15 14834869.05 14057094.45 17487753.01 15182140.3 11434199.26 18346067.55 15323290.62 13426129.33 3699540.826 3067440.723 2354067.528 8193285.771 C18907 Benodanil M+H Unique NA 323.9866 59.4 3 324.0069_191.4 0 0 0 0 2071940.168 2369859.466 0 403845.7892 0 1155808.086 1282454.928 826329.6074 819527.7349 1221266.756 0 1220431.417 783071.2392 713483.1181 664635.3599 672762.9131 1247496.197 1691407.188 1375333.768 819635.5296 2216250.097 2526704.615 542998.0616 1112552.212 1163728.086 807606.5847 0 879027.9082 1053068.665 732154.4603 1247592.907 1110820.015 1045480.086 1014964.213 392234.7219 1231729.353 887779.6452 1246414.924 1440982.395 1412078.455 2511668.78 2065572.245 0 0 0 796535.782 1445291.228 1009842.497 0 771664.8478 669581.178 0 866337.4389 0 931042.7583 996698.7169 0 700674.2409 1928620.485 0 1061865.031 0 0 0 0 766103.6087 583330.2081 993677.2905 952711.4711 915792.1622 1176497.355 1378321.087 980549.7885 554678.6384 775880.2163 742080.4363 0 897729.3671 0 1321800.38 1136764.111 730758.7146 905663.2973 937504.5001 1310168.073 2053537.292 1073082.573 1559353.602 2757632.091 2663366.018 1409419.576 1507662.273 0 0 136447.1526 167546.007 717924.0116 695854.6906 1120974.182 255289.036 853565.5189 1087158.826 674137.3808 0 1643870.359 691993.7068 1034573.252 902611.5983 1927687.647 1468691.308 838703.9618 1074786.746 840087.7223 0 1650104.077 1472649.43 650748.9089 725241.8347 1553994.32 1039558.889 1377985.147 1334157.077 1237693.75 1346688.231 1543917.888 1361455.547 1863400.373 974397.1568 1224535.882 717874.9974 1542642.181 1301977.459 1213922.076 1464378.057 2184546.89 2327370.095 2427250.827 1856174.117 0 0 213848.404 365198.2069 0 0 509935.1936 564035.0613 1139291.203 491090.3025 685103.8825 680239.8876 1628021.031 1842089.884 0 0 823864.2215 1221933.902 1821899.952 1781521.352 0 808783.1694 855852.8513 1343000.196 1485506.26 588023.3743 607187.8513 1368915.01 1835899.804 1674772.11 905049.4078 1710803.584 1414208.295 1810281.969 1460564.807 1383148.093 0 2340481.145 1474590.074 1806728.753 1155891.27 1200179.601 1380027.217 1978764.771 1842905.698 0 167997.0533 385698.0358 549297.7465 - - - - - 324.0069 191.4 4 324.0584_41.9 0 0 0 0 0 0 0 0 2221056.819 0 0 0 0 0 0 0 0 0 0 0 0 0 485736.2568 0 0 0 3433720.029 0 0 0 0 0 3503298.98 2600720.051 0 4423937.367 0 0 861658.4253 0 1063862.224 0 0 0 0 0 0 0 0 111425.7622 0 0 0 0 1483092.091 837222.6858 1413487.616 0 0 1260874.631 0 0 0 596080.3978 1189940.88 0 2129409.377 0 7839887.596 4998654.077 0 0 0 1223759.443 2685159.056 4237720.391 1461541.594 816136.1629 0 1990249.229 1468671.675 663179.3075 0 0 1325933.161 0 0 1841352.02 0 1699631.1 1420724.648 0 0 0 0 0 0 0 0 0 0 153579.2649 1053839.237 6335303.997 2342473.011 0 1306119.58 1251779.418 0 1675380.923 1790161.967 0 1939792.721 0 2539282.346 1919017.917 0 0 1502385.199 1025286.673 0 0 1723218.765 1292399.229 5778411.47 4287702.858 1361477.353 7759781.819 1535847.061 3122210.89 1342550.922 4303607.65 4581464.804 796810.0382 4610168.235 219594.8137 1340393.221 677685.2014 102828.8894 112713.8406 0 0 0 0 0 311653.3064 0 0 339906.3756 0 1041111.406 2006738.407 3862999.86 467552.2044 988522.3835 2354103.532 0 2527148.639 1442112.456 2347603.58 0 2461632.853 0 0 0 3718018.754 753857.5821 1070485.259 310414.3744 0 0 718610.4988 4941956.866 1313325.709 2612419.676 0 2627284.195 2759729.701 0 1163734.734 4810649.614 737699.4981 1867340.639 10082235.53 2872582.077 0 0 0 0 281469.1438 0 C00055;C03104;C05822;C15617;C18531 CMP;Cytidine-5-monophosphate;Cytidylic acid;Cytidine 2-phosphate;2-Cytidylic acid;Cytidine 2-monophosphate;3-CMP;Cytidine 3-phosphate;Pirinixic acid;Clomeprop M+H;M+H;M+H;M+H;M+H Multiple InChIKey=IERHLVCPSMICTF-XVFCMESISA-N;InChIKey=YQUAKORMLHPSLZ-ZRTZXPPTSA-N;NA;NA;NA 324.0584 41.9 3;3;3;3;3 324.1262_80.6 0 0 1129286.881 813740.3649 0 0 0 0 0 0 0 0 1109203.908 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1311290.086 882667.8724 0 517250.842 1071002.15 1007563.422 0 0 0 0 1435956.521 0 0 0 0 0 0 0 0 0 0 0 0 0 923933.6823 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2249400.708 1710786.409 0 0 0 0 0 0 0 1023747.106 1584462.662 233171.9132 0 1983806.024 1562204.67 0 0 0 0 930691.6767 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 974212.2033 2344775.966 0 0 2095975.786 0 674902.438 0 0 0 0 0 0 0 1503106.06 1569312.767 2384012.324 356195.8185 1045726.583 1153988.799 0 0 0 0 0 0 0 0 0 506531.6985 0 354536.1264 0 4463127.67 0 0 0 0 0 0 0 0 0 0 0 375022.072 478368.2579 1741316.73 1482708.887 0 398709.3283 0 1560621.76 2334243.099 0 0 0 0 0 860734.3282 1111927.226 888244.1077 713260.3438 C05175;C10739;C19210 Stylopine;(S)-Stylopine;l-Tetrahydrocoptisine;6712b13e-Tetrahydro-4H-bis13benzodioxolo56-a:45-gquinolizine;Rutacridone epoxide;CI Basic red 9 M+H;M+H;M+H Multiple NA;InChIKey=YXQGLAPCZDYVLL-UHFFFAOYNA-N;NA 324.1262 80.6 3;3;3 324.1634_100.3 2087803.716 0 0 0 0 684045.2092 0 0 0 301418.5187 0 0 0 0 249210.238 0 0 0 0 0 0 396645.6538 0 0 565360.2136 542539.9668 0 0 0 0 0 0 329702.2884 0 0 0 0 0 0 0 0 843030.987 0 0 450703.1971 678197.1712 311032.9196 342421.4061 1246923.132 1512076.579 533327.5766 581138.0762 0 187592.6518 0 0 0 0 0 0 0 0 276212.6588 0 122533.3392 0 0 0 0 0 0 0 101317.0245 122828.7977 0 0 0 0 0 0 0 0 1007525.273 0 0 0 0 0 0 455247.6342 0 0 224286.7822 204308.9966 626002.7584 687354.0818 890367.0757 732061.6767 389925.504 423240.6576 0 0 0 0 0 0 0 0 193961.6348 0 367557.7354 154099.1472 187519.7859 1501595.8 0 0 0 0 948689.354 560757.8687 348312.5336 219940.1303 0 0 3603232.228 0 253232.0876 291562.0606 419652.3495 0 334055.7151 0 756447.658 0 0 0 0 0 488250.8483 0 236994.1187 229084.2902 362011.0845 413010.1566 625756.526 588954.3222 252227.5734 122001.7367 0 0 2354686.386 0 235781.6014 0 2844713.728 0 0 0 0 0 129639.7155 259194.0055 1392101.871 0 0 1392891.833 0 0 0 115047.1317 375467.5067 0 0 0 0 337163.8132 0 0 189833.2943 696089.5377 1034371.258 2182149.066 574674.723 906529.0079 83573.8589 275755.0751 125182.6413 172602.4088 242121.4872 556322.8621 1706357.045 - - - - - 324.1634 100.3 4 324.2381_14.2 0 128168.4794 0 0 0 946870.2865 0 0 0 0 2827147.75 0 0 0 0 0 0 0 0 0 4513572.068 0 0 6358705.097 1192734.339 2046754.297 0 0 0 0 2617737.3 0 0 3318182.519 0 0 0 0 0 0 1861533.875 0 0 0 2067361.197 2242777.936 0 0 0 0 0 0 0 0 0 3672548.315 0 0 0 0 4066592.475 3968182.643 0 2945705.979 72289.60257 4440024.41 0 0 0 0 4383360.287 0 0 0 0 0 0 4537669.976 0 0 5505504.538 0 0 0 0 0 0 0 2109286.764 0 0 0 0 0 0 0 0 154201.8511 106479.218 192753.3313 144605.9364 174788.3346 138764.5926 98511.17137 7720865.888 5155956.939 4182742.997 296257.4992 327456.0852 241376.4133 254563.707 280979.9604 283650.0575 195585.463 190969.7944 144222.2618 135409.321 160917.0238 96172.66629 229678.6796 196212.768 222646.3822 103895.9251 177253.5738 170203.9156 167294.2389 226963.4443 224618.5736 214129.1544 201772.8662 161485.302 1539902.396 230186.7735 203620.0595 181947.9448 271985.8881 1742534.643 1919759.879 124612.0362 303689.0959 210165.096 244236.3223 169025.6933 166436.6134 180453.7552 146530.7587 143533.09 146333.7711 151603.2347 151942.5402 155287.4503 149269.0104 146392.6734 150582.4965 144964.3807 134320.8754 158003.6578 155484.7907 144664.9312 374250.9458 613122.1856 136532.8862 6525085.597 7265292.511 9946429.981 146175.405 141931.2647 148560.4192 157381.8329 137401.2543 141993.8705 724446.482 494719.0314 128483.904 133011.0928 145552.3456 145017.6396 2442145.419 174640.737 636268.3221 142675.6558 360465.5141 137091.0473 149212.4007 248600.8683 154531.5962 144636.1855 133421.8217 129314.7086 132623.9953 129255.8063 C08510 Ruscopine M+NH4 Unique NA 324.2381 14.2 4 324.274_26.8 3382756.284 4338450.411 4196993.521 6023743.324 8302067.703 8132874.058 1333828.092 1235312.511 2438576.905 1100030.35 607144.179 1834260.396 2864166.127 3617191.481 933094.9094 2381403.659 898493.028 1562998.844 2111853.799 1156755.071 2452179.498 2370830.364 977063.4904 2296371.549 8058084.347 7564294.297 1838926.667 3764619.44 753784.8192 0 1712464.694 921386.9617 875564.7237 1357377.627 1397251.853 0 2149694.83 5545230.199 646569.8808 815866.4234 762659.2313 1604478.234 932163.7045 1460749.05 7858052.921 7920389.849 6718600.184 3998445.362 3914504.994 1624892.214 10986120.19 0 1577633.096 1637647.564 0 1735011.187 1786041.821 1451444.995 0 0 2036522.203 0 0 0 0 6210270.761 2170880.342 0 3164590.993 6434828.395 0 1875680.477 1755334.189 1853564.993 2502819.162 5522159.755 0 0 3801628.87 0 0 3168572.497 0 2299702.182 0 2315069.611 0 2669728.195 3272901.267 2608117.621 0 0 1627121.838 1517245.051 0 0 0 0 0 0 1319292.304 2953749.001 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2964275.274 3937910.063 0 0 0 0 0 0 0 0 3212436.578 0 0 0 0 0 0 0 0 0 0 1375226.271 0 0 0 0 0 1278893.335 1546754.867 2104595.64 0 0 0 0 0 625080.8881 0 0 0 0 0 0 0 0 0 0 9280745.189 881434.5985 4437530.159 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7784063.541 1215331.421 2700608.279 0 0 0 0 - - - - - 324.274 26.8 4 324.7106_55.9 0 5015079.881 2005134.282 0 0 2141087.036 0 811798.3089 0 0 0 0 2019971.383 7168627.438 0 2234031.166 0 0 0 0 0 3911277.863 0 653448.8974 2141522.63 2116316.218 0 0 0 3287707.699 0 0 992089.5495 2326805.438 0 0 0 0 0 0 0 0 0 0 1748091.027 2266559.214 3078193.237 0 5052033.403 7242496.232 2571742.031 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2191466.158 672260.0433 0 0 0 1754972.812 0 4177724.811 3064316.749 8745186.436 8471734.646 2620309.324 2320438.486 0 0 1492138.681 0 0 0 0 0 0 0 0 0 0 759831.4549 0 0 0 1503739.466 0 0 0 0 0 3957413.626 0 0 0 0 0 3646522.158 0 0 0 0 0 0 0 0 0 0 0 0 0 3239934.914 6993412.458 9106430.774 4227847.8 0 999881.1834 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1815286.619 0 0 0 0 1606360.636 0 0 0 0 0 0 0 0 0 0 0 0 0 3225397.14 7526677.773 0 - - - - - 324.7106 55.9 4 324.7351_84.9 0 0 0 0 1596256.23 0 0 3327993.26 0 0 0 0 758903.6283 1798591.77 0 0 862326.4552 2152962.57 0 0 1986629.666 1078005.472 0 0 0 0 0 0 2705488.98 0 0 0 2021975.243 2431704.353 0 0 0 3442189.206 0 0 0 1440841.233 3951787.22 3812937.97 0 0 0 0 0 0 0 0 0 1148675.311 1183556.359 1410980.934 1987855.237 2770771.079 0 0 0 3198953.51 0 0 0 0 1428370.148 0 0 1387240.862 737040.1699 1943888.476 497722.3463 613324.4418 2552223.137 767558.5455 274533.0112 455814.8517 0 0 0 0 0 0 0 0 0 2965873.839 1500461.265 0 1121641.983 0 0 0 0 0 0 0 0 0 0 0 696372.2552 0 0 2561269.514 0 0 1525961.276 0 0 0 0 447892.0232 0 0 0 0 0 0 395367.5892 395245.7916 0 1145243.704 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3771888.471 0 0 0 0 0 0 0 0 681504.0629 1159423.765 3132637.781 736714.043 1713692.995 0 0 0 0 0 0 0 0 0 0 0 0 0 0 608677.4219 690584.3369 0 0 0 693193.6046 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C14708 Bromodichloromethane 2M+H Unique NA 324.7351 84.9 4 324.7674_49.6 0 0 0 0 0 0 1748578.832 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1324004.241 0 0 0 0 0 0 2926699.149 0 0 0 3862582.634 0 0 0 3807416.695 0 0 0 0 0 0 0 0 0 0 0 0 5690002.58 861230.0978 881592.5983 2704973.996 1459556.891 2446000.648 0 2503951.425 1487277.834 3529501.843 1891293.425 2689234.356 2519878.34 2961087.854 3289459.365 3668324.575 3485567.696 2058745.377 2304564.167 3170109.905 0 1058091.491 1145764.023 4735884.709 4412307.114 3691302.71 3150506.125 3120711.383 2312337.332 4122408.581 2712302.64 2628596.655 0 3114915.456 0 4058639.624 3631926.716 4065158.438 3105265.763 3928674.671 816473.4843 896514.6756 1292944.567 0 1905538.066 1426278.595 0 2783983.016 2186955.859 1268654.181 1290995.208 1535292.383 3072319.167 0 4114861.097 3746005.453 4201856.919 3591493.091 0 0 2078004.919 2805160.303 2016274.658 3878426.997 3538995.726 3346310.853 4375068.836 2087279.571 2973158.006 861396.0613 1269295.994 0 2558486.935 0 0 0 4620097.816 1992084.268 0 2707408.979 0 0 4246043.3 0 4793965.938 1294783.136 2390038.793 5085572.677 0 920390.6322 0 3886488.087 2887181.998 0 0 3546555.499 4673253.951 1377880.112 1497257.945 3023329.365 2378377.708 2466071.717 2629065.135 3275753.357 3907474.941 2157296.406 0 3152416.198 3055984.813 0 3914499.878 2859599.432 3901682.856 0 2652623.784 0 1530488.56 1487739.336 0 2390274.125 4067648.612 2863437.362 0 2480185.516 0 0 5296752.012 0 0 2064104.12 0 2553043.501 0 0 1634552.165 0 3059448.723 2231035.197 1740982.208 0 - - - - - 324.7674 49.6 4 324.8042_51.2 0 4825675.629 2917665.79 4612935.636 0 0 0 0 0 2514503.271 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2570405.052 0 0 1738272.602 0 0 0 0 0 0 0 0 0 4378291.635 0 3719795.952 0 0 0 0 0 2947832.197 0 0 0 0 0 0 0 0 0 0 3060769.486 0 2041441.562 3051755.844 0 0 0 0 0 3777389.602 0 1819986.514 0 2851724.579 0 0 3506970.57 3387178.28 2616423.559 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1353359.417 0 0 2972403.249 0 3530070.383 0 0 1517406.756 1825143.032 1894558.395 0 0 0 4164259.001 0 0 3966380.986 3108443.845 0 0 0 0 2943708.052 0 0 4613023.197 0 1979708.022 3221608.536 3200451.924 3875966.925 3248601.719 3264131.031 0 2877243.134 4033502.519 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2495985.916 0 3248024.856 0 4111909.013 0 0 2884687.586 0 0 0 6253541.62 0 3358633.484 0 0 0 0 0 0 3684102.55 0 1429852.006 3137468.686 0 1666519.344 0 0 0 0 2924948.021 4118794.534 0 1871624.41 0 0 0 2288878.025 - - - - - 324.8042 51.2 4 324.8081_55.7 72664265.52 61004555.01 59423344.02 57706218.66 101585687.3 101736035.4 89064812.62 102220623.5 99754491.49 100658601.7 101290785 102719760.6 92359160.13 100475845.3 96755852.59 104308162.4 99076533.25 93652839.32 110565113.8 101316241.2 96957181.83 114065212.6 79484255.76 106381038.2 107224931.5 108370078.5 100779752 96875641.98 107829145.5 111435945 99707421.56 103025430.8 97733707.41 107070768.5 107514950.7 105460804.1 105883626.5 101070143.8 97553924.35 106640715.2 108550289.7 112428408.6 123454734.5 111855594.8 106572096.8 116259492.9 63571723.88 63444143.52 60309674.86 63774340.73 66650588.65 66129501.69 89953504.01 89135967.79 107519067 100687593.9 96306719.63 100647939.4 105467132.2 105718520 106793019.8 111933609 123598120.4 138390050.3 104573714.9 95991711.36 95908720.7 102572054.9 101824076.4 101773636.7 100775494.1 105173498.4 79006739.13 79620983.9 97675037.61 106314378.3 106455882.6 96828916.03 102180963.1 102785501.3 101009072.1 104169667.4 104381244.2 104720192.3 107844508.9 103022533.7 102676273.8 101610834.6 102044946.4 106526718.8 102138551.9 100696266 97929388.08 97383546.68 60077738.57 60079279.4 57201220.91 55649066.87 62622117.55 61652035.02 78987517.63 76885672.43 111706762.8 104601399.6 103191731 103750287.4 105138267.5 114309089.5 117997086 92760019.26 98298597.46 94612179.2 119229047.6 103998124.1 99492151.58 104498191.6 102670542.4 105277959.1 105188332.8 106666630 78385347.57 79184247.72 106788272 106724826 101882980.3 100998857.6 106216648.3 104883023 118382068.3 100983452.5 109630397.2 103252099.6 108958170.8 101307563.5 109644956 105007954.5 102419313.2 104064906.4 113139076.4 106762586.5 94126183.53 93859361.41 59720700.36 59234594.73 55124927.8 57038519.73 66238607.16 66184691.49 77133950.43 79549401.6 107927020.6 96660938.36 94052130.33 96715098.91 103558262.8 104924918.3 105362314.9 105331600.1 95892873.61 99711918.77 111924619.4 114938269 101811177.3 104363695.4 106900428.9 103767691.6 103580767.6 78611966.56 76461621.72 109661462.5 108680000.1 107553578.9 86530540.13 99482627.42 110626308.5 128991521 108190605.9 99829941.12 146303554.2 105794939.9 105655314.5 104437327.8 107647834.5 104026350.1 108590016.8 95611518.55 97573974.47 66870867.14 67712938.57 58677335.21 93436694.6 - - - - - 324.8081 55.7 4 324.9281_79.8 0 1974350.861 746202.0343 1311520.656 1205073.288 1429691.797 534400.1639 563109.4181 0 1110174.189 663530.5118 1085910.234 0 0 818194.0162 1625745.64 1002583.778 744027.4817 809310.7883 355130.0183 906379.8035 0 718852.47 716335.1115 591803.928 814876.3016 0 0 740494.6662 0 0 0 0 0 0 0 0 0 0 0 0 0 1143976.661 0 0 766345.1828 1001881.876 1232563.4 1831890.321 2088846.605 1496225.789 1278087.545 403157.1039 560439.7132 0 638517.0797 927481.1534 1228609.427 1073656.39 0 841461.1562 847297.8507 1723178.051 812946.216 0 618971.3174 771344.4298 0 970386.1619 955686.368 789253.4953 639622.1965 575547.9886 443793.6942 0 1723487.578 0 485428.333 515123.1991 619563.8531 575487.033 1088910.721 234577.7241 0 899453.8578 1286342.276 1096379.363 1057881.165 0 972704.4529 733042.557 973196.4515 669608.7785 617711.4369 1277786.131 1172343.075 1725313.079 1489438.714 1024594.02 1402167.673 375044.5168 0 0 633938.5605 0 1049421.04 0 1243827.463 804530.4144 0 1360288.498 509114.9405 0 0 724657.0598 1129244.606 564478.3006 0 498546.3809 1023852.259 303675.1895 0 777396.0111 0 1269767.531 0 470073.1512 1713189.376 1854745.685 675849.641 717699.3485 1126806.958 0 637727.0248 0 995889.3201 1228432.585 1227346.16 1274707.248 842725.3776 483966.2193 0 1283267.161 1126703.315 1584605.133 1413821.177 1717382.822 1431483.654 361163.9262 444171.2398 1034192.405 834686.1753 1070076.807 0 989698.517 0 765972.3551 0 731769.5507 0 1182076.992 1317271.003 0 0 0 1023584.609 1272983.132 0 0 546423.6901 1060065.357 894079.3082 297626.3966 720153.5552 0 0 1286358.864 386955.3035 1267963.841 713077.169 347660.3156 410229.4386 1210934.93 940014.5918 0 635482.731 579221.093 1366677.103 1322292.826 1351925.272 0 - - - - - 324.9281 79.8 4 324.9856_62.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 659855.0531 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1085707.809 0 0 0 0 0 0 0 472032.5646 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357606.1731 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 103437.8598 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 782418.5184 0 0 291177.6559 0 0 0 0 0 359798.5996 0 1443131.023 1169766.294 0 0 0 0 0 0 0 0 0 0 0 0 443826.5162 0 480408.0533 0 0 0 0 0 0 0 0 0 0 C18982 Endothion M+2Na-H Unique NA 324.9856 62.5 4 324.9899_60.1 113475725.9 44453962.93 43245746.63 40729393.91 197795223.5 194300409.6 139356640.7 138550376.2 154771411.6 149010717.2 138961977.5 118794166.4 143516365.1 167402720.7 150379009.1 167204302.9 169018552.1 170804307.4 152751863.6 131582007.9 136950300.4 186220320.5 155389876.3 164467157 215617493 194673202.4 150392977.2 124631645 171561531.8 172526459.8 163954940.8 164166765.7 179438611.2 190400698.4 176781086.4 143058866 160229661.2 187620360 156508075.7 175019916.5 188070552.6 218198343.6 165652542 177537426.6 229320353.3 220779756.7 46827054.68 48335050.82 32945564.26 12153994.59 59629832.67 57684069 186252029.8 186362455.5 160180713.2 134559433.9 135154816.5 148463562.7 162978220.6 114165464.7 153857712.1 167091391.2 200649593.3 173317093.7 157499813.2 152359478.5 137577938.4 143719725.2 127883595.5 139528742.8 178610105.9 193267871 170627192.5 169333252.5 159348936.7 170125361.3 195986105.8 140655235.9 163795639 150770541.1 153602218 174979533 162205410.1 173598581 189462480.3 147704007.5 156018438.9 181231895.1 178343229 203545014.4 200745702 177251920.3 227311392.9 221805465.2 56682151.79 63812230.12 8785052.684 20365448.7 53051437.85 53038977.59 151867156.8 155353799.4 142577698.3 165382867.5 168015737.7 181767203 154222923.3 210556450.5 174830055.6 79819028.62 212215829.8 118578980.3 199317086.8 145604252.9 146026845.3 168928336.4 167492180.7 151498622.6 162150265.4 148725208.1 146798359.8 152373845.1 158400570.7 193710099.6 155065802.2 164895188 161726501.7 197961055.2 181388453.6 151724511.8 168815787.8 171855605.9 179409886.4 184201173.7 183063187.7 167337143.7 159848373 186041963.6 168839919.9 229618552.1 193195290.9 183234603.9 50855533.72 53675374.68 20388402.82 34706799.27 47828062.8 48714080.23 150614951.5 152211083.9 189487811.2 166363595.1 143277489.5 155446582.4 151663333.3 176897454.8 187083353.1 179368907 141007442.9 139961989.6 193483018.9 178827551.4 170543487.6 177945085.1 154673316.5 174341666 173528973.9 146750961.6 145369456.5 191846453.8 194582477.6 165825808 144439209.7 144415926.4 179661604.8 217190563.5 190012567.8 153531846 160149027.6 165907774.3 169326111.9 176786119.5 189203291.3 152574745.5 177005411.8 180360287.4 176074111.5 50755180.76 50137012.92 36718344.17 111982554.4 C18982 Endothion M+2Na-H Unique NA 324.9899 60.1 4 325.0382_48.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13478788.16 13693632.98 0 0 0 0 0 0 16513342.97 0 0 0 0 0 0 0 0 0 0 0 13318654.56 13295166.88 0 0 0 0 0 0 410544.7412 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1130464.517 0 962983.2015 0 111624771.7 3737841.56 0 0 0 0 0 0 0 0 1027963.172 779838.4045 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 121460441 0 0 0 136916141.3 0 0 0 0 0 0 0 0 0 0 111985072.7 0 0 0 0 0 0 0 0 0 0 C14574 Chlorobenzilate;Ethyl-44-dichlorobenzilate;Ethyl 2-hydroxy-22-bis(4-chlorophenyl)acetate M+H Unique NA 325.0382 48.6 3 325.0836_32 0 0 0 0 0 0 1580313.659 2890556.061 3673016.716 0 0 0 0 0 0 0 0 1218161.989 0 2062905.79 0 0 402951.831 2041682.505 54870.30075 88224.51662 0 0 0 0 1026828.398 1379996.917 1252486.236 3534698.509 1813463.001 0 0 0 0 0 0 0 0 2742655.622 197897.38 0 0 0 0 0 0 0 195444.7082 0 0 0 0 0 0 2564294.917 0 1244398.039 0 0 0 0 1516575.418 0 0 970031.2997 0 0 0 0 0 0 0 935982.6785 0 0 3024471.521 0 0 0 3000249.524 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2024998.481 3007422.395 0 0 0 0 2364186.148 0 0 0 0 0 0 0 0 0 0 0 0 0 2765577.785 0 0 0 0 3794365.819 0 0 0 0 0 3277307.069 966898.3814 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1317401.61 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C08485;C13310;C14853;C15191;C18402 2-(4-Methoxyphenethyl)chromone;Faropenem sodium;SUN 5555;Fropenum sodium;Benzoapyrene-78-dihydrodiol-910-oxide;78-Dihydro-78-dihydroxybenzoapyrene 910-oxide;(2-Isopropyl-1-benzofuran-3-yl)(4-hydroxyphenyl)methanone;2-Isopropyl-3-(4-hydroxybenzoyl)benzofuran;Fosthiazate M+2Na-H;M+NH4;M+Na;M+2Na-H;M+ACN+H Multiple NA;InChIKey=HGGAKXAHAYOLDJ-AWSKWOIENA-N;NA;NA;NA 325.0836 32 4;4;4;4;4 325.0859_111.4 0 0 0 0 2726029.92 2050562.252 0 0 0 0 0 864880.9487 0 0 0 0 0 0 0 0 0 371498.4324 0 0 1795123.813 2669001.285 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2476952.613 2019148.816 0 0 0 0 0 0 338922.0364 1063660.03 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 562493.2043 263975.1126 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2629999.25 2406313.266 0 0 0 0 0 0 661822.3787 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 571400.4292 599865.1541 0 651705.8985 1373685.69 1222134.479 0 0 2399892.92 0 695843.2547 0 0 0 0 0 0 0 1390936.917 0 1780072.152 1565037.252 0 0 0 1028773.329 0 0 188788.225 0 0 0 538363.8735 0 0 0 0 1430125.474 0 0 1610434.589 783176.6635 1543033.335 1267040.026 0 0 0 0 0 0 1487416.028 1558570.179 0 0 0 2663873.688 0 0 0 1092205.129 1043119.448 630265.124 0 648485.6612 0 1168792.769 1281207.87 0 0 0 0 C13310;C14853 Faropenem sodium;SUN 5555;Fropenum sodium;Benzoapyrene-78-dihydrodiol-910-oxide;78-Dihydro-78-dihydroxybenzoapyrene 910-oxide M+NH4;M+Na Multiple InChIKey=HGGAKXAHAYOLDJ-AWSKWOIENA-N;NA 325.0859 111.4 4;4 325.1075_98.2 0 0 0 0 2649668.571 2325533.444 0 0 8833362.292 1254140.564 1132628.269 5218858.115 2525062.278 0 0 743102.6047 594802.756 0 0 0 5830307.104 1119383.776 0 833632.3557 2401004.868 2552844.49 2162304.037 951443.8393 0 1716578.093 898808.6872 587513.1523 1528219.921 0 0 30338565.38 2375572.773 812530.1677 0 1777836.948 0 1352648.635 0 368605.6112 2674291.786 2172680.263 0 0 0 0 0 0 1189774.701 7813.815889 1780361.494 0 0 0 0 4941243.684 246746.3213 0 5271214.126 906449.9118 0 0 0 0 5025208.802 2459079.838 0 4690844.444 0 0 6963630.785 2084575.471 1086861.051 0 0 0 405057.8919 0 2184306.813 13204673.67 0 0 2338095.09 1685084.772 1171450.368 3196301.152 0 2724722.274 4281399.679 3961601.588 0 0 0 0 0 0 1140895.848 1100283.106 1526760.86 4146620.818 1637224.382 0 1696571.412 0 1252350.817 34313585.79 1815953.423 0 2203871.115 0 1185147.585 1202983.931 1393017.68 1496901.073 1338258.187 1082533.835 1115885.454 1073623.99 1377481.217 2024944.311 2127480.264 0 1052032.48 1974038.442 0 1679277.121 1528029.659 1496327.394 3090687.618 1060274.824 2156234.754 1330962.277 1190364.673 1406580.42 1179097.598 1403574.771 1734969.765 1685900.049 0 0 0 0 0 0 0 0 0 0 3046089.243 0 3999537.67 4000060.911 1974481.832 961254.2317 2362517.421 2895933.807 1731336.83 3991636.918 1921521.585 0 0 5311119.932 0 0 0 4545850.796 0 0 8403078.654 0 5272422.18 5174451.692 0 2576012.149 232564.9708 1231991.895 3955321.85 3562292.592 1454698.663 14535356.99 0 2391544.211 2138688.845 0 0 0 0 C07366;C18679 Prazepam;23-Dehydro-UWM6;Prejadomycin M+H;M+H Multiple InChIKey=MWQCHHACWWAQLJ-UHFFFAOYSA-N;NA 325.1075 98.2 3;3 325.1598_260.6 0 0 0 0 14356668.68 14228505.18 0 1262614.959 23205352 3722792.049 4699598.158 9126807.488 7040243.907 2484364.137 0 4839947.291 1885079.788 482769.6834 2280370.361 1089895.036 0 7592608.656 1779302.67 4791722.246 14508811.66 16407643.67 5297455.043 3452621.635 2585753.017 9359752.364 4866298.281 4762734.638 8702443.062 4223378.038 4333325.086 10730387.52 4544015.886 3140731.842 0 6180036.542 1631282.574 4487090.319 3467711.195 7477559.394 14262562.17 15937969.4 0 0 0 0 674508.4364 0 2117241.604 2040901.31 4445186.625 577855.2042 2023956.603 0 3320964.042 5510673.521 1909612.47 2867769.087 26770130.54 0 0 0 0 3777471.374 7082591.561 5195630.952 2555992.139 8388193.104 1773184.992 1751924.406 8573690.569 5998333.696 5798849.317 0 0 7923012.593 0 0 3087648.616 13054404.98 3361591.486 8902653.214 7488349.497 3031177.244 2117812.704 10554571.29 1999710.611 6806556.647 11821758.56 12405686.32 0 0 0 0 0 0 1817561.466 1779082.339 7066930.459 2858361.7 4259440.045 1903625.113 4648818.327 2330156.568 1342196.35 33281997.84 7439054.647 0 12034576.6 3777587.446 3899595.733 2319046.819 3537099.827 6373635.636 2896619.992 2977564.61 1792705.169 1753785.001 2854291.756 1991851.778 13654854.09 6807157.944 2518243.166 5726104.191 8484717.186 8872112.832 7734383.649 4310767.584 9984146.451 2430156.904 10525515.27 2930235.397 2861889.551 2900131.316 1913844.282 3295302.622 7120372.852 8071113.159 0 0 0 0 0 0 0 0 5204940.69 0 1096826.316 887894.1395 6875083.55 5858143.175 4456745.75 4001525.3 2616272.285 6934661.7 7327448.159 12542370.81 18052251.58 8231137.837 3096185.144 19329473.48 2091873.704 0 0 11431534.15 5563174.122 4551519.829 860965.195 6531822.847 9149471.82 21972025.94 7230273.012 2244060.617 10443122.58 6409368.591 5615496.082 7021766.434 7134360.286 11948829.71 12230805.15 7505332.486 6591733.495 0 0 0 2841544.08 C17981;C20353 Istamycin FU-10;2-Deamino-2-hydroxyparomamine M+H;M+H Multiple NA;NA 325.1598 260.6 2;2 325.1604_184.5 0 0 0 521840.7258 773561.3624 781569.7748 0 0 5859764.539 163942.2482 305546.8969 848659.6017 686332.3602 544399.6384 0 406894.156 115488.749 0 486840.1271 179268.1505 443824.7643 505354.3405 291333.3623 589304.0414 1267435.797 1428840.115 1151080.704 236636.3123 0 506342.8472 481279.0825 349867.565 457315.7759 0 412681.4853 3029309.389 382779.0402 0 0 1835635.133 211544.2819 627016.5624 255323.4547 740673.0715 1493614.057 1661896.475 0 0 0 0 0 0 0 0 0 636518.6728 951391.8007 0 0 0 0 0 2362722.341 0 0 0 0 0 1566358.378 531251.0869 0 802651.0548 0 245285.4383 1569785.306 1280410.027 720740.3525 0 0 992467.0004 0 0 1247243.846 2391031.319 0 1082351.958 833803.2858 794637.2617 0 1176365.144 0 823894.1552 1028734.913 854925.302 0 0 0 0 0 0 352604.2571 383347.6637 573134.1562 0 664625.2276 341267.0188 612782.3581 255463.9954 421312.8191 6730696.14 600235.6237 0 685485.3532 0 526386.3294 0 0 629206.9529 540145.7626 480408.1819 259329.5793 287194.748 0 0 1059676.134 1145484.388 476193.8404 799428.4308 1644606.193 884828.4667 711845.7507 354922.0488 790344.0792 363224.9784 1244543.511 424347.3414 449252.9275 0 527294.5724 0 573667.9145 635102.8463 0 0 0 0 0 0 0 0 30847.5549 0 0 0 718384.88 752040.1617 479442.9676 618706.0544 0 839559.3162 893081.0855 1668602.373 903131.8318 0 0 4387766.514 50662.32918 0 0 557281.6311 323964.5381 724219.6127 386814.903 874513.2451 1824747.262 1762191.265 855084.9439 436851.3773 1443389.892 374820.4698 1182740.619 678265.7378 617806.426 2953498.151 2983776.46 307190.4466 538009.9998 0 0 0 454496.9456 C05026 N3-Metyladenine 2M+Na Unique NA 325.1604 184.5 4 325.1607_96.4 519415.571 815214.8207 0 1094391.654 1061621.367 1161532.733 0 0 1098143.962 839345.5232 446052.6824 1186106.945 825040.434 1140652.93 0 929972.5647 0 634528.8899 725658.0078 568209.7543 866417.1018 584699.8519 704516.7372 1077988.156 818583.6882 868079.844 818101.1342 939933.3332 0 560841.7957 173884.0611 654171.273 416247.1317 0 610219.4822 924957.8076 0 0 0 986710.0337 822274.5921 842760.4436 686516.5727 532975.1376 464028.6525 803524.3999 0 0 637177.931 836330.9848 2011420.302 1091743.155 674494.5502 859817.9934 996455.8818 684644.952 791407.3365 0 789323.4998 0 570172.9943 0 833997.8245 1412930.052 0 0 0 0 795116.3167 784580.125 0 896369.7136 446404.1985 437628.8384 169939.8817 414476.2504 520496.6313 0 0 419901.6977 0 0 542822.6377 667332.3993 0 1487535.92 734845.3875 214686.3313 0 551187.5608 0 549720.6768 830434.6506 790468.676 0 0 0 492844.4587 0 0 551440.3761 510555.8674 418328.8773 0 751458.6467 660129.6343 492104.6587 620043.3123 547773.6575 454853.7453 505954.539 0 1533203.049 496338.8239 1006020.005 0 0 609618.3226 633745.4011 813235.5214 472901.4395 457119.8827 0 431614.9602 553153.8038 687099.8407 678952.6376 585919.18 1345959.977 1298722.255 611284.3111 587872.3305 954859.1407 953262.3461 1913486.889 677225.736 516648.8659 0 661348.7393 0 692966.3097 603570.5177 0 516148.7886 0 0 841517.8854 777481.7656 452768.1536 454584.5376 225659.7524 0 452448.9989 0 584340.604 355157.2209 729101.3884 791227.1897 0 689329.4445 1383469.787 998003.7879 975879.4421 1726110.258 0 515917.5385 390977.7189 445221.9267 393584.0424 485995.2024 557557.0456 452407.992 436399.5581 1035118.865 888639.6045 1383227.243 817252.2791 498934.6339 688590.3663 621359.9982 946636.4222 430916.2336 691118.8085 954372.7432 1108704.352 663515.7474 517662.0809 0 539745.4198 0 1167345.519 C05026 N3-Metyladenine 2M+Na Unique NA 325.1607 96.4 4 325.1908_30.5 0 0 0 0 0 0 727531444.1 1218143583 1597222822 345505549.8 137987434.3 0 501990537 211137036.2 725341613.7 131749832.2 474262404.6 586435676.1 443058364.7 879827158.5 0 316181560 234574293.1 924343413.9 0 0 216659234.5 0 338167742.6 127282971.6 877318314.7 802032783.7 662803007.3 1784784484 214806713.7 289510586.6 1677881669 528315873.8 214348126 586417263.2 105788622.3 605672390.4 387942839.5 1249479167 0 0 0 0 0 0 0 0 0 0 335436588.9 0 0 272742831.4 29248227.93 1139519974 0 652788854.1 139861216.3 0 507453519.2 97840961.56 891854631.1 325485732.2 0 794900606.7 540542953 533455219.2 0 0 569884301.7 1030967574 481075925.7 1115924847 290402047.5 980107627 1282989793 2245398250 274913621.9 609658823.4 1189431548 47095216.83 782179976.1 782526360.1 412424573.7 944662641.9 616931587.5 482747018.7 0 0 0 0 0 0 0 0 59735886.22 0 971136978.1 1240795671 1269673237 191896668 726172982 234168804.7 364509177.8 1256579276 59276082.53 1027604202 478266403.9 475591125.9 139935219.4 400003862.9 648168507.3 131559359.2 475378590.3 567727215.4 59209675.34 59334988.97 1260176116 1906098226 59352265.59 251151191.4 151181829.1 643813121.3 1723001276 59329915.85 220817763.3 441682145.3 502055939.6 406518384.5 1505792519 743332940.8 229584906.5 736259621.7 109107796.3 539360225.8 59802797.35 59189686.04 0 0 0 0 0 0 67811238.48 67353529.45 1159557680 1459630797 1769402641 1175149419 615328146.9 1267712504 410274298.1 449085631.4 1166322413 783982570.1 502490965.6 1024785706 76311962.58 839284608.5 353963537 297038341.3 247611270.8 67873865.86 67947181.32 1127903921 67525820.62 104557098.9 583367992.2 269956016.6 116028580.6 570620086.2 267959483.6 0 0 117420404.2 0 0 278762331.4 411123991.6 603451652.6 68088362.87 67386213.61 0 0 0 0 C06526;C06527;C09021;C12259 Quinine;(-)-Quinine;Quinidine;()-Quinidine;Affinine;17-Hydroxyvobasan-3-one;()-Sceletium A4 M+H;M+H;M+H;M+H Multiple InChIKey=LOUPRKONTZGTKE-WZBLMQSHSA-N;InChIKey=LOUPRKONTZGTKE-LHHVKLHASA-N;NA;NA 325.1908 30.5 3;3;3;3 325.2163_25.3 0 52879292.01 26517017.73 25674151.72 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24820573.12 24289663.31 50193122.3 48681792.28 23369334.85 23162961.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28720442 24927965.32 49834885.23 45027985.8 27903977.73 27610919.42 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23550647.27 24495310.83 46684445.55 46779006.24 29223843.78 30080386.69 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9034762.777 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29400665.22 30308790.56 47296775.79 0 C14939;C15314;C15450;C20406 11beta-17-Dihydroxy-6alpha-methylpregn-4-ene-320-dione;6alpha-Methyl-11beta17alpha-dihydroxyprogesterone;11beta17beta-Dihydroxyandrost-4-en-3-one 17-propionate;11beta-Hydroxytestosterone 17-propionate;S 1033;(5Z9alpha11alpha13E)-911-Dihydroxyprosta-513-dien-1-oic acid monosodium salt;Cannabigerolate;CBGA M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple NA;NA;NA;NA 325.2163 25.3 2;2;2;2 325.2215_26.2 0 0 0 0 0 0 0 8650573.594 8339132.126 6436202.364 18493008.24 12396811.86 13453447.31 8151548.413 0 7225381.524 0 6794916.974 11731792.82 7957871.867 9859980.009 11103819.41 0 26420664.92 0 0 15593641.17 18929100.59 0 4115346.479 13895558.29 15434055.05 0 0 3890570.631 13203632.67 0 0 7009269.686 16071810.93 9646570.119 12842178.05 0 8591107.557 0 0 0 0 0 0 0 0 0 0 11128478.18 5903354.291 0 14720695.57 7117704.889 0 10739435.12 11722386.67 17115682.32 7561546.338 8544019.916 13841272.51 13678435.91 8320158.106 15329447.54 12157144.39 18207803.31 16320435.33 0 0 12733698.02 16920384.05 17461982.93 9962650.649 11773913.29 10246276.92 0 0 15408153.26 9229760.902 11504002.59 9563057.435 9731244.001 12329178.07 9596934.316 11500384.14 9587674.521 14270950.23 0 0 32724953.65 0 0 37486152.41 0 0 26371.97911 562369.1038 11024170.6 12264600.72 9170914.567 8431191.247 12171882.84 19842316.29 20515309.03 12781454.34 6292509.667 7628239.673 10653138.54 13004501.58 16552631.39 11416659.68 9805046.481 17457196.52 11245612.01 11823701.76 7755.170456 0 0 13380267.22 10510385.91 5301606.317 10710410.39 10443075.9 15018567.6 8753235.873 10086154.69 10544973.87 16870675.86 17632684.3 11451778.87 9803944.721 6201770.647 10637602.51 13815425.55 14387460.46 7731.300552 14125.93851 0 0 0 0 0 0 1097379.204 1064672.866 12965635.4 9754916.963 7171310.881 7601038.538 11776329.02 6052546.141 3195364.33 4228779.28 15824813.03 9853302.292 14464114.76 12415312.51 7322839.826 5589750.816 19401484.63 13782890.24 16252996.38 1084622.32 1084541.488 13996200.97 10281095.39 11081438.62 13262456.51 14182910.54 18211550.04 17374783.93 14836625.47 17460826.46 11304765.06 9320051.553 10594836.91 11405526.26 14884836.11 9723585.042 7083916.909 1057781.784 1067919.733 21180109.32 0 0 1051214.168 C20389 Lauryltrimethylaminium bromide;Dodecyltrimethylammonium bromide;LTAB M+NH4 Unique NA 325.2215 26.2 4 325.2919_13.2 517761.9663 18642787.2 495369.7243 8732649.875 507833.6509 528670.1577 454507.4382 473595.0899 462374.9972 485278.9941 9048423.15 514140.6266 3784560.472 610049.8341 527726.1045 482087.5286 518679.893 504975.4995 3831838.819 483320.5887 547814.9105 3288448.253 552423.3985 487251.1361 536821.0674 401161.8327 526277.5687 454766.6825 493482.6953 1716309.3 3561094.053 511809.9868 530364.0666 544088.3917 0 480225.0099 550014.6487 2523630.209 558451.0638 0 2932477.435 4072808.603 573739.6083 527042.2383 593164.2101 524080.5238 552065.17 542342.3646 480577.5822 747651.734 552276.3166 802833.7234 808804.6481 666969.7552 653659.2478 658031.8635 734310.9147 7289965.471 814343.5002 5342284.974 690459.9135 789369.6016 8097434.139 699616.6671 770944.6082 558590.4333 0 613288.974 599781.1826 585222.2371 573229.0117 7787873.392 567637.756 639779.4937 0 542022.1704 509137.3874 592551.2877 555946.6217 653226.1477 568847.1482 601431.8951 575779.062 542895.8202 551777.4551 603695.524 495815.8341 8994984.804 599538.6876 412515.4749 483453.9855 515700.678 571525.3818 326424.1116 15084745.66 465398.386 517354.9868 162146.784 105769.4339 9746212.309 128910.8768 138314.0713 112383.6801 4658483.126 142151.7662 101420.8728 5127124.128 165058.4068 147670.0832 165359.2646 5930701.292 3963507.862 4365638.194 6040618.012 6423981.18 0 194733.7932 135627.9994 126185.9487 174071.5593 120616.9336 195693.3557 5540995.5 142995.5003 145968.9229 182444.8801 197232.0602 6366776.379 180526.4952 167547.4224 186249.0847 211250.2582 168616.1522 7673009.611 196081.5474 224644.907 195927.2328 173528.3129 90048.96539 160918.1888 159456.8265 183391.8606 9076962.054 8952084.967 158652.6887 11408146.8 183373.6997 216053.5706 156109.713 235840.6906 187105.1213 0 157493.8042 202065.1877 203147.7011 212632.4724 186696.1819 196651.8669 0 174963.4499 163124.8641 174016.1941 15454367.97 9790349.796 24220518.43 4593175.203 0 175423.8083 226144.9656 7488796.991 170398.6181 197964.0317 219365.7991 187300.8453 152489.1212 125267.3555 209520.19 223918.7186 205553.2361 159311.1117 193989.84 3642868.395 158503.7881 158397.9343 243796.0103 169499.6148 209094.0606 195382.5261 198891.0818 215848.4977 216299.3564 C19642 5beta-Cholanic acid;Ursocholanic acid M+H-2H2O Unique NA 325.2919 13.2 4 325.292_252.5 1086914.472 698834.4406 868348.9193 886245.721 1066421.379 575437.6681 1052398.842 804037.817 681735.4179 1316614.583 528717.3681 746734.5757 878936.3587 577262.487 338933.8775 909240.3756 1121517.336 761499.5529 662898.8099 1047479.136 861829.5668 691707.5875 1077660.345 582972.2022 674450.8627 531093.2584 971054.2783 418160.1626 1144810.63 978504.5775 830101.3242 1364051.426 281151.3963 767365.3346 0 1151725.805 488850.0894 1017639.775 607654.1465 0 954465.9814 1065039.952 239799.9188 684950.7958 949601.0696 567572.1912 714915.5556 752270.0962 832790.5742 572256.5234 907537.2462 1229165.776 711316.939 937902.5429 809230.6039 1470866.066 593388.8515 603564.9661 1251811.453 787407.8681 1600553.274 1281127.268 854153.3293 1119096.93 1225400.589 862040.4654 0 1035696.311 582119.1806 543255.3981 953003.6677 0 546033.9804 1004010.61 790200.012 845380.2215 724360.4026 723991.6202 511497.574 1205866.985 235738.6148 715338.255 824672.4633 1337038.878 789212.9449 675348.8615 544018.0828 798766.4598 631493.9562 567389.1499 589599.7776 603668.219 551928.9516 444482.4224 1196070.903 418774.2948 978815.9729 822108.6955 923231.6856 690012.8915 1007106.252 666376.4315 824518.0783 322554.4161 615993.2492 1259869.738 934195.762 750007.8794 1439468.03 634749.084 879508.3289 373896.1278 384388.5001 979743.879 618267.3264 0 795026.9495 661362.4643 1063761.017 1019402.765 713815.4889 417466.3083 1029196.811 428023.2895 1008026.487 1378738.778 994899.6807 573532.8106 610751.4816 574660.0302 918882.2674 872594.7807 1204632.834 534666.9064 414133.1552 1182830.757 614292.208 556556.1761 1055833.167 978914.7638 837726.3823 485119.9091 1090819.001 895818.647 1223729.191 820502.0081 752693.2206 442013.1305 605377.862 728522.1708 1043619.39 0 699906.7199 505789.231 802729.2421 850417.4815 959772.6664 856934.309 1012205.955 657812.4702 716018.1139 659948.4571 0 0 0 1223931.26 0 1059106.395 775649.8016 0 1043573.644 790360.6638 1406176.339 558044.814 546589.3964 889090.2374 801629.1385 684962.729 1341483.559 1320004.486 772026.1895 392108.6287 957675.3876 495490.6598 467759.7785 596079.9848 662519.9109 878473.6434 1217136.658 988208.6521 662263.9092 C19642 5beta-Cholanic acid;Ursocholanic acid M+H-2H2O Unique NA 325.292 252.5 4 325.298_32.1 0 0 0 0 0 0 1380993.944 2028385.229 3579242.498 0 0 0 1303229.287 0 775853.9286 0 559873.0968 821605.7441 1487448.01 1394398.25 0 0 276885.059 1232434.303 0 0 0 0 0 0 1215175.07 1003108.152 1056138.281 3785572.303 0 0 2951643.332 485047.4568 0 0 0 0 0 1981506.044 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2160813.365 0 564912.1622 0 0 791384.6362 0 0 0 0 836939.5477 0 0 0 0 0 1003173.307 0 1854525.474 0 0 1438948.606 3519235.156 0 0 1920883.337 0 970145.236 0 0 1258407.524 0 0 0 0 0 0 0 0 0 0 0 0 1910952.515 1516535.943 2092509.761 0 701055.8585 0 0 1937222.981 0 1747966.328 0 0 0 0 669129.7334 0 0 602546.899 0 0 1526742.31 3516788.676 0 0 0 0 3106756.983 0 0 0 0 0 2635303.242 1313491.343 0 710466.1707 0 778568.2135 0 0 0 0 0 0 0 0 0 0 795469.5677 0 1565355.084 1530121.724 0 731569.3646 0 0 2890531.565 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 325.298 32.1 4 325.8426_45.3 0 0 0 0 0 0 1251255.171 0 0 0 0 1052436.393 0 0 0 0 0 0 0 0 0 0 1567001.087 0 0 0 0 0 0 0 807315.4946 0 0 0 0 0 0 0 0 2908166.288 0 0 0 0 0 0 0 0 0 0 0 0 2707616.075 1275891.611 910956.7677 1579700.833 0 0 0 270823.4624 1401270.157 0 2149137.304 2003258.568 612600.8078 724646.0824 2016255.269 3709286.151 3275628.98 2604107.76 3048958.674 921775.5588 1917156.041 679272.1237 3775351.955 3024059.318 1329414.26 2058747.106 2868073.573 1802656.08 615215.8146 1915638.475 0 5608000.441 0 0 2214885.6 884110.0606 0 0 797685.5862 4693897.452 0 0 0 0 0 0 0 0 0 0 3974909.678 1412376.016 0 0 0 0 0 0 0 0 0 0 926161.4247 0 0 1374542.846 2212201.754 3326176.786 0 0 0 0 0 0 654672.3425 1777404.792 2981603.287 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4183360.187 2953445.739 2789526.125 0 0 0 0 2734146.75 4166074.983 2945564.187 0 0 0 0 0 2297745.696 2127788.709 0 0 0 2264068.187 0 0 0 1319688.433 0 0 0 0 0 0 0 0 832063.9099 0 0 0 0 0 0 0 - - - - - 325.8426 45.3 4 325.8858_77 1311963.565 1582511.626 403808.0365 443016.3561 1932941.47 2785213.033 683815.9256 875170.7763 0 1688685.907 1953139.424 0 71005.78553 1468257.998 1972652.56 1828635.633 0 272920.2593 1204473.45 787369.7979 1058681.919 2682782.311 0 0 1858988.658 1878140.618 0 0 1440822.747 809501.6735 0 0 0 0 1110637.15 0 41202.44949 0 0 1084508.766 1098738.754 53499.76638 1873511.633 1553000.652 1869888.188 2046557.827 832537.3251 709361.8805 1615930.066 845287.9744 575151.3037 0 625915.2338 602097.8735 2496533.742 775444.887 1505980.49 0 571229.3227 0 3509755.996 0 439800.6048 915205.2421 1947094.714 0 577618.8734 1883500.115 457854.0409 0 0 753505.4832 609304.8426 640945.3465 0 0 483364.0266 1432779.909 1372311.768 555908.7105 857102.8524 608406.3046 1140575.335 0 0 0 806432.1262 565943.861 824750.4575 0 615460.9649 582828.0012 1165258.69 1179917.902 0 0 652789.777 501918.4366 0 0 286007.9333 358366.8072 750768.8308 0 0 1691778.665 972581.0475 1557966.805 4403232.085 0 0 79814.70462 0 0 0 0 0 532244.7862 175123.9793 0 266387.0595 287361.7395 0 1120336.793 0 924151.4595 0 0 1052366.314 0 1519037.719 0 0 618363.0393 0 0 0 0 1654067.05 0 1266277.692 1288660.258 0 0 826969.624 0 0 0 500845.6537 508219.7177 2254946.208 422171.6524 0 256642.3054 0 959373.539 1153906.624 0 0 0 1517367.571 1849468.238 0 0 0 0 2458911.148 676495.8114 598280.5206 1208417.012 1562010.168 0 0 0 311205.3612 476165.1457 565403.5438 0 0 1086331.352 0 0 0 560635.4818 0 1206183.245 1027154.68 0 747221.382 952142.7108 1285669.331 C03832 353-Triiodothyropyruvate;3-4-(4-Hydroxy-3-iodophenoxy)-35-diiodophenyl-2-oxopropanoate M+2H Unique NA 325.8858 77 4 325.9587_48.5 0 0 462396.4355 670619.7938 0 0 0 0 0 0 0 0 1935700.398 0 0 0 1774939.52 984206.3481 796942.1007 1151036.424 3130114.06 0 3611825.737 0 0 0 1984034.403 0 873515.3476 0 2442039.32 3800631.672 2071972.443 2091240.593 2601689.026 4994853.176 0 0 1030447.59 0 1271648.265 0 0 0 0 0 2747450.66 2800520.348 4535722.915 3345115.014 2540259.555 2122687.526 425787.7098 882669.3138 1303092.977 1439188.893 2186160.212 2430785.514 1370478.177 532269.876 902324.7686 0 0 0 1525148.491 2099734.373 2766099.851 2053999.822 1245657.901 785647.6859 1649006.938 0 872046.5102 1878420.074 2474124.165 3005412.751 1740230.08 2212127.083 1817993.124 746420.1524 1603438.473 493878.2729 1293431.168 7352418.904 3284381.739 4617117.363 965983.8832 3746942.935 1041899.643 3248618.323 1844194.45 4460604.767 0 0 4004129.373 3238929.667 4836167.496 3778365.183 2985908.425 3386800.41 1584716.725 534023.0956 1298404.107 845580.8318 3097846.019 1345166.49 1012250.026 1499947.548 0 0 7388205.181 976334.861 2559762.163 1920293.91 1761381.391 3434295.163 1854411.595 3627039.116 2058675.447 2469825.028 1489882.282 2616390.535 3914239.009 1189023.016 428909.8979 1804623.094 1226702.153 1618969.768 1958950.329 3389280.487 1115766.633 2681793.446 3824480.466 1552887.859 3266162.966 2456660.06 3747837.15 4549718.706 0 1915940.432 1039315.015 730821.7674 3369646.097 3229815.295 4084289.453 4820082.234 3481943.605 3425772.969 800025.0749 1688734.802 820767.9266 1407636.496 1685252.055 1934059.919 1751756.133 2811297.01 0 0 1814307.471 3160400.199 0 968073.5736 0 0 0 0 777724.0193 1136681.54 1945362.722 2612082.406 65263.70476 2234724.742 2979461.488 1505614.942 2065235.369 3017448.238 2291905.932 1724376.649 1813469.282 2579058.105 2579991.171 7030267.768 2420372.842 1491546.032 2132210.453 1238492.021 0 5699945.144 3830675.391 4771199.536 1562731.305 - - - - - 325.9587 48.5 4 325.962_98.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 436046.2273 0 355358.3433 313950.5687 0 0 0 0 0 0 0 0 0 0 274548.726 0 0 331501.3547 0 351957.2124 366113.2383 0 0 0 0 0 0 163892.562 0 0 0 0 0 0 294490.6175 0 0 368824.0876 0 0 0 0 0 0 0 0 0 0 296062.9061 0 0 0 0 0 0 0 0 0 245552.0199 0 0 0 399103.1999 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283004.7093 430496.4909 0 0 0 0 0 0 437540.6873 0 380263.1548 0 0 310493.2164 288673.5614 345840.4722 0 423446.9074 285895.1319 0 0 0 0 0 0 0 0 0 0 0 0 0 270646.4055 247472.8633 0 0 0 205385.1066 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 325.962 98.6 4 325.9804_51 998410.1684 6332549.121 0 0 596805.4325 0 1355814.007 765050.5781 834446.6063 2335625.066 1068223.979 970258.8602 0 2234458.653 0 2070380.112 0 1033610.231 0 0 0 1833375.062 0 0 671761.5932 665369.833 0 3161372.949 0 848440.1608 0 0 0 0 0 2969135.225 704970.1982 2775261.218 2170282.349 2152907.944 0 2983758.997 2037739.904 1718401.935 612627.623 605913.7646 0 0 0 0 0 0 0 0 0 0 0 0 0 2605343.043 0 1407378.27 1144453.377 1126084.962 0 0 0 0 2039840.033 1762989.592 0 0 0 0 0 0 0 0 1866727.991 0 0 2222458.89 0 4178963.029 0 0 2037745.572 0 0 0 0 0 1455846.696 1397996.636 0 0 0 0 0 0 0 0 0 0 4406030.001 0 0 0 706713.3315 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3070859.163 4921279.368 1849197.252 0 0 2149195.527 0 0 3160700.548 1759144.372 0 0 0 0 1849590.402 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2117177.252 0 0 778371.5848 1655636.826 396117.1112 259624.9322 336172.7379 1986998.739 0 0 0 0 1612699.635 0 0 0 0 0 0 0 0 0 0 4596457.04 0 0 0 0 1300016.48 0 0 0 0 - - - - - 325.9804 51 4 325.9835_59.3 5424988.117 5186526.063 2181707.061 2983594.59 10761582.36 11120075.9 6736764.79 6791822.223 7224061.179 7046040.636 6973982.913 6159307.798 7075641.313 7967726.304 7242498.694 7905091.515 8556435.557 8146301.478 7385012.936 6804767.694 6927134.958 10238412.24 7723061.72 7971231.135 10223811.29 11374098.41 8438621.149 5413826.116 8568431.682 8107705.376 8183424.076 8194567.502 8623872.22 9207632.743 9087764.658 6953254.603 7492013.331 9579871.339 7712570.153 8810281.314 9407741.618 10830531.13 9228223.483 8387319.307 10545634.99 10402086.37 2401964.945 2001201.849 3135028.506 2385035.66 3291393.972 2918875.192 9172485.157 8925974.78 7699233.345 6488121.845 6379581.672 7214548.917 7905989.562 4831194.173 7544378.722 8041033.788 9477936.305 9563519.109 7625523.942 7722824.489 6880520.203 7285938.831 7721277.523 6581795.765 8748476.025 9691906.96 8529018.156 8818363.556 7712431.948 8863005.745 9660119.775 6768043.24 8259930.523 7277821.58 7671352.587 9077025.98 8322535.588 8000009.003 9404038.576 8215742.623 7465026.061 9073730.268 8980120.149 10068897.91 9674929.145 8527610.704 11903675.24 11586661.24 4249620.057 2971510.49 0 0 1882605.266 2182646.812 7889304.524 7596507.013 6244428.64 7863731.744 8307374.124 9072174.437 6922394.958 9356731.33 8247079.524 6556313.482 10187863.23 5883658.319 9466652.225 7374017.66 7070763.357 8773797.81 8093365.823 7235885.133 7265457.831 7491255.766 7670143.266 7928389.003 7827951.665 9184820.6 7026297.683 7892311.344 7680786.483 10211594.77 8341352.341 7040756.484 9426368.014 8260645.234 8784304.78 9230738.983 9547779.569 8053388.949 7992031.212 9439194.999 8531301.9 11730762.3 10781076.53 9803085.04 1863648.605 1679715.125 0 0 0 744134.7426 7327734.911 7738509.421 9721099.814 7930851.473 7116536.983 7460938.732 7793605.227 9766234.277 8057164.488 8488882.532 6151741.864 6404290.623 11054655.48 8775872.998 7638312.124 7799786.269 5910692.881 8226470.684 8084748.363 7430218.374 7155397.479 10191984.77 9435665.766 7841082.478 6927997.548 7454544.528 8844157.892 10107943.85 9577600.251 8304069.774 11464119.04 8057038.256 7646077.895 8057971.174 8895669.241 7560529.848 9427976.267 9464555.26 8720896.762 0 1125978.125 0 4695243.483 - - - - - 325.9835 59.3 4 326.0849_114 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1976154.43 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1535690.543 3636197.828 1873084.78 1440296.254 2607450.804 844225.7445 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1194268.45 3572044.532 3050471.191 5245107.729 2613421.996 2535141.32 2419491.571 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 725611.2537 227822.3029 5053780.852 5005506.596 6231018.085 4695703.295 4705577.101 4629189.776 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 842445.1323 4656159.389 4356350.004 4878027.786 630468.4353 C07524;C08535;C18720 Midazolam;Pancratistatin;Diniconazole M+H;M+H;M+H Multiple InChIKey=DDLIGBOFAVUZHB-UHFFFAOYSA-N;NA;NA 326.0849 114 3;3;3 326.1632_260.9 0 0 0 0 1716915.939 1727320.304 0 0 2830708.255 368523.54 571632.3128 1045847.707 893884.0861 129174.0403 180425.1372 544501.3225 322297.4178 0 264305.7233 30829.89615 276083.7001 397763.554 129361.374 351127.8291 1965479.981 1875295.994 517664.2436 331329.183 223325.4525 584062.4136 517014.1448 437083.5162 920592.8161 373414.9762 416455.412 1359215.304 443542.8599 241732.5125 34711.12239 750490.3517 81258.49669 483448.4932 255935.1956 521606.6064 1772205.724 1945571.213 0 0 0 0 0 0 319791.1603 137721.9152 329812.178 0 0 0 0 427619.2969 84636.88269 0 2193473.133 0 0 0 0 432336.7779 495373.296 1195058.093 0 688129.4617 66148.62088 69183.96153 1076154.879 529126.8953 328807.4019 0 0 575681.2654 149300.5268 203814.7864 285309.3849 0 192638.0853 868947.5122 611880.7112 419190.6392 108979.9709 1219366.415 0 618348.7184 1559324.186 1490365.984 0 0 0 0 0 0 229017.6158 404005.1204 577790.2061 0 551495.8206 252226.3213 370362.9914 0 271820.7888 4200953.531 732952.708 0 1118369.329 304863.6718 316979.4926 0 308956.8702 502703.2433 344078.4965 342931.7842 199293.8568 0 230153.4195 279724.4346 1362402.903 712325.2687 251367.5962 653841.4892 1279625.958 1042896.638 695743.0299 373123.3041 1103848.089 241247.4678 1155714.856 258854.8243 250305.5347 247222.3274 266053.1927 315871.7604 802491.1194 765020.2166 0 0 0 0 0 0 0 0 231253.1672 0 0 0 480027.7748 371772.409 190465.7514 0 0 827598.0237 786521.8734 1786695.18 1114403.856 248356.0361 61565.87015 2350265.247 0 0 0 870229.4252 352148.7413 255056.1442 0 799567.2888 1106025.173 2617287.874 809970.539 0 846835.8149 529727.7879 435712.9046 779922.5777 422558.8467 1285153.109 1427663.64 834465.4999 821043.751 0 0 0 0 C17981;C20353 Istamycin FU-10;2-Deamino-2-hydroxyparomamine M_[+2];M_[+2] Multiple NA;NA 326.1632 260.9 2;2 326.1879_29.5 0 0 0 0 0 0 0 1748742.513 4098179.065 1932726.619 0 0 1630984.431 0 0 0 0 0 0 0 0 1372500.436 0 0 0 0 1418343.147 1306955.764 0 0 0 2222973.436 0 2185149.958 807216.6937 0 7951721.714 0 0 3156002.607 795330.6799 0 2364522.396 0 0 0 0 0 0 0 0 0 0 0 838244.6256 0 0 5141891.85 0 0 0 0 0 0 0 0 2154149.697 0 0 2975474.514 0 1872963.848 0 0 0 3862209.713 1652922.246 3074115.628 2329919.556 3013852.446 5521193.019 4828819.474 0 0 3834991.837 0 2075382.099 0 1567218.899 5241039.284 2094920.324 2418894.684 0 0 0 0 0 0 0 0 0 0 4600787.24 2405940.533 3060718.214 1031508.82 0 0 908637.8459 4840386.898 0 4337677.51 2104736.216 1184336.957 0 1723183.667 2188441.152 0 0 2387554.626 421042.5166 0 4371532.513 4627835.476 0 0 0 3020713.657 5583063.193 0 2799352.914 0 3472940.011 1408913.751 6827488.405 2858306.615 0 2720323.901 0 2138417.797 0 0 0 0 0 0 0 0 0 0 3299144.755 6107368.017 6366779.836 0 3726828.902 2608940.002 0 0 2449035.804 1216872.735 0 2119126.893 0 4232426.313 0 0 0 0 0 3199972.201 0 0 1369150.059 0 0 0 0 0 0 0 0 0 508428.1034 1812661.104 1499226.977 0 0 0 0 0 0 C07543;C11483 Ergonovine;Ergometrine;MEGA M+H;M+H Multiple InChIKey=WVVSZNPYNCNODU-XTQGRXLLSA-N;NA 326.1879 29.5 3;3 326.1943_30 0 0 0 0 0 0 154727672.8 264609821.3 348279167.6 78185184.15 31682320.9 0 105104128.1 47772306.28 155752474.8 31571087.01 105243840.1 128870655.5 95370223.13 191854253.6 0 71667329.84 51196662.19 197050843.8 0 0 47927362.22 0 75302523.56 32543885.87 184436254.5 174879239 138910612.5 380039219.3 53095294.26 71501938.72 356815242.3 111877185.4 46895323.08 122617690.9 24605953.86 129939649.2 83949190.36 272159674.7 0 0 0 0 0 0 0 0 0 0 72480623.56 0 0 57152550.56 4602093.609 243849995.3 0 137768407.3 30198895.15 0 108730694.9 19715492.91 189183677.1 67176904.63 0 170633215.4 114978427.1 113783374.2 0 0 121059431.2 217308265.2 101298464.6 233166115.7 59423872.55 203484039.3 271961409.7 483910493 58288315.38 123488747.8 258247315.1 3935495.589 164829533.6 167143107.8 85468090.62 197652230.7 129252957.1 98989772.9 0 0 0 0 0 0 0 0 0 0 207910260.2 269700487.1 266078057.9 39722369.13 154575906.3 48010754.27 75764538.49 270542240.9 0 218334200.5 101048916.3 98176043.38 27537818.04 83230669.99 137901019.2 25599872.57 98705983.46 119325728.6 11317101.29 0 265481304.3 414204212.8 11974597.41 50248479.92 30296659.4 137764203.1 337476350.9 11229519.61 44793078.5 93905276.96 104605960.8 82402722.41 330702132.3 159501940.4 46435367.19 154922985.4 21428074.94 113242769.1 12034872.15 11414151.1 0 0 0 11823473.79 8159901.72 0 0 0 237699087.4 304759737.5 361701957.5 240278552.1 123361914.2 263384321.4 88166627.68 81015941.8 235259628.4 155564912.3 96580765.44 210486047.2 11218402.28 167552058.7 61116352.01 52331267.41 43370632.06 0 0 235877934.3 7140166.027 11383038.31 115165301.4 46373165.05 14605588.75 108586471.3 49349756.56 0 0 15390021.58 0 0 51962709.43 78800148.76 120629528.2 7120754.566 7338302.828 0 0 0 8644532.933 C09483;C09638;C16488 Inulicin;Cinnamodial;Fructoselysine M+NH4;M+NH4;M+NH4 Multiple NA;NA;NA 326.1943 30 4;4;4 326.2176_28.1 0 7156644.278 4482717.495 4646135.594 1489920.339 1183120.938 0 1976369.894 0 2446201.758 3810212.565 2537706.562 1943645.228 0 0 13593957.81 0 0 2359810.627 0 2246275.653 2912635.994 0 4520254.216 0 0 2501448.335 3137996.274 0 0 2707862.161 2967336.639 0 0 0 3623257.349 2865293.539 32517540.2 2275430.933 3329775.993 2394585.816 3156005.697 26453451.59 0 1120026.177 0 4771741.92 2639508.536 7142678.979 21624728.2 13351740.18 16886662.68 0 0 0 0 0 2664587.795 0 0 2879671.709 4003743.29 5854288.056 1186528.876 4948379.005 5048067.862 7167823.797 3072667.001 4441591.039 4444706.115 7625363.542 6208565.991 0 0 3722245.534 3061199.126 8021898.202 830382.9682 5831011.31 4264479.952 0 7778679.418 3612416.865 7808069.434 2687425.428 0 3954834.457 2567953.965 1049247.329 6335075.596 0 5755258.674 0 0 13570505.35 13844836.83 25512570.01 19895437.91 11245580.43 9987741.607 0 0 6028790.787 5855130.257 800049.1833 1240964.787 5425206.709 12237886.24 16375341.24 0 2623425.093 3213869.587 4067216.896 12701758.93 7149876.936 1979301.648 4244311.184 10449221.62 5257467.409 4349789.59 0 0 6328916.885 0 573999.7446 0 2267173.976 3674042.126 0 3598299.526 0 4397603.969 7748294.306 5162178.595 0 5594299.247 0 2879803.061 4920597.437 9271102.301 0 0 12865516.42 0 21184241.56 17520964.62 0 0 0 0 6785217.382 3294227.934 0 0 3199584.549 1425712.914 0 0 14114780.12 2256882.455 7381797.978 7150004.15 0 3991087.037 17313299.5 7970437.482 12673084.94 0 0 9180835.843 5142982.777 2103859.082 7964622.344 10847581.4 15327693.16 10562438.79 9433748.535 5782628.529 6873327.414 2239496.275 1778908.278 928218.2722 10307765.73 1513437.923 863112.4194 0 0 12785044.63 7579025.841 18080724.65 0 C19691 Farnesylcysteine;S-(2E6E)-Farnesyl-L-cysteine;S-trans-trans-Farnesylcysteine M+H Unique InChIKey=SYSLNQMKLROGCL-BCYUYYMPSA-N 326.2176 28.1 3 326.2254_30.6 0 0 0 0 0 0 0 0 0 0 1834553.909 1874410.242 0 0 0 12606007.86 0 0 0 0 2478196.711 0 0 0 1164797.812 0 2038823.055 1891656.627 0 0 0 0 0 0 0 0 2106905.126 0 0 0 1477286.563 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3334301.153 0 0 1443615.648 0 1774216.908 3707002.558 0 1276741.384 1527071.497 0 842871.5767 1457234.75 3421981.821 3337877.844 0 0 4749442.342 2679677.492 1536755.565 3229808.27 1741992.198 4375672.64 0 0 2379876.406 0 2622143.402 12778483.7 0 0 1188114.811 0 0 1844268.576 0 0 0 0 0 0 0 0 0 0 1727256.941 0 0 0 2568510.756 3831430.716 3537552.554 0 3663866.182 0 1483145.718 1449749.678 3849827.326 1702361.765 0 2032196.878 6763505.034 2333736.007 0 0 0 0 0 1058184.619 797516.8426 4265083.939 0 0 1645756.278 0 6998591.076 2226188.979 0 0 2473753.112 3515044.175 1814632.925 2472447.265 0 0 0 0 0 0 0 0 0 0 1902899.396 2261547.016 1890566.478 0 1286124.929 0 0 0 1897974.327 2515683.291 1936358.117 2124959.414 0 7630871.626 9518176.751 1703604.086 3669725.423 0 0 1622930.449 1062321.246 1826770.666 1344176.219 7254628.275 2853811.824 3877749.989 1893836.574 2480523.322 4224671.407 3607485.928 0 426268.7607 1778808.602 3875997.968 0 0 0 0 0 0 0 C07879;C09022;C09051;C12075;C15396 Dibucaine;Affinisine;Borrecapine;Tetraphyllicine;NSC72114;3beta-Chloro-5-androsten-17beta-ol M+H-H2O;M+NH4;M+NH4;M+NH4;M+NH4 Multiple InChIKey=PUFQVTATUTYEAL-UHFFFAOYSA-N;NA;NA;NA;NA 326.2254 30.6 4;4;4;4;4 326.2533_18.3 0 0 0 0 0 0 0 540351.5215 0 0 4480655.93 0 0 0 0 0 0 0 0 0 411904.8612 0 0 11173778.4 0 0 2392038.095 472001.7432 40106760.73 0 0 0 0 0 1074593.763 0 671762.5878 0 41721947.13 2102855.312 2489417.477 1000061.567 0 0 0 0 0 0 0 0 0 0 0 0 0 0 73890.71417 5102838.433 1841188.538 517135.0364 4062528.723 83100475 4853668.288 3963152.02 2789813.339 6350954.068 9649159.108 2394311.741 5126614.041 5202921.883 9416350.256 5579251.21 53648.83787 55372.42118 4207495.302 8868777.264 4388419.967 1875776.414 6187183.414 337919.1318 1706885.408 793485.8593 0 116735274.9 0 0 2995791.329 4940795.514 339053.9576 6035450.57 158380349.1 2438012.019 0 96503.62923 0 0 0 2900267.795 2714631.141 2817140.782 2897992.187 2837287.637 4719260.395 5496108.142 4254567.854 4192949.142 5297551.804 5446988.595 5809985.57 3778414.059 2908011.885 3221084.355 3224447.143 5276253.181 4944050.044 3631228.825 4215991.52 4913938.772 2849899.884 3316114.67 2891901.656 2865962.591 65171259.56 3329039.978 3666179.548 2861162.516 2816970.868 2983721.253 266101371.9 2960144.111 3356211.115 3856890.933 3012850.669 3109498.078 3301212.849 3716466.575 2827242.334 3589824.662 3867197.313 5505601.029 2857484.534 2933893.73 2848335.355 2873863.018 2893190.754 0 0 0 0 0 0 8478432.703 0 4987909.439 9868374.091 3714120.753 0 0 26026753.54 0 15489523.93 2034812.076 4543456.065 0 40315898.45 11197323.63 41773916.25 0 0 18338639.79 1607332.923 7998400.752 36168743.65 33231482.91 31180205.48 11830365.87 26369549.07 18150330.56 31318922.68 20577563.91 11004328.96 14097037.24 21899816.55 11816930.76 3359690.251 0 0 0 0 0 0 - - - - - 326.2533 18.3 4 326.3053_20.1 3838835.449 3456555.492 120522.9921 110396.8752 843134.5401 926104.4411 401822.0935 1648381.04 0 898852.2401 633654.5642 484956.8849 0 0 0 1682154.903 0 0 75711.19307 0 199428.4675 0 1291305.936 0 685233.761 880018.556 304104.3451 0 0 1655652.338 2473046.462 0 1027094.649 0 958858.4443 477500.8851 512573.3214 2026351.943 539287.2905 366760.2398 521103.5699 0 0 0 784386.7943 427721.7009 68703.10455 93490.56303 3056548.339 3213860.805 196617.3932 170319.0168 924677.1548 508339.6 4280683.852 1582762.873 1904216.764 1164267.88 675955.4198 201794.1381 950520.349 1598108.125 262104.0467 1689745.238 864440.3386 950235.2539 408705.1023 0 570487.2115 588261.8336 121849.3878 745501.6472 843667.1951 788306.0938 1327022.187 933066.1557 488762.0892 1157482.409 919503.1813 2221024.437 2073935.117 1539983.022 183686.2699 0 300511.5165 467249.188 1623016.706 0 593786.3737 940776.1938 1425803.998 415834.3847 597494.6883 904201.2307 61359.34627 171468.7503 3288101.575 3790859.987 258712.4201 310329.7803 789588.2375 662931.2025 1511061.134 498199.4588 1330995.367 1667411.83 1002191.023 357447.7669 721196.8776 0 440630.404 350129.506 203140.8579 0 228505.1119 1881189.17 866690.8783 910331.4951 710429.244 408891.4129 718920.5164 642916.1547 511769.0051 0 323498.9903 196188.5432 944445.1679 914611.5215 0 2231286.728 1562895.417 1865629.847 322044.6852 335711.4497 0 1155667.499 909271.5741 596876.6069 1271679.911 962865.9251 912368.4482 735262.8761 69033.73329 260769.2136 4258352.615 3240806.603 337443.6142 358246.5877 891155.3951 712216.7822 581375.0449 1302906.883 656612.4965 1843392.896 1022432.237 1493701.168 459836.8235 525456.3107 0 704937.6906 532432.8339 775347.0406 384375.5084 299491.8775 385359.32 412966.1855 460570.0416 718299.7075 509228.2466 736368.613 1386709.064 539340.6759 1832115.817 522516.3849 655445.6589 1545812.922 315308.5971 327376.0665 374866.3202 1091157.599 510321.5768 601911.4611 816738.7765 604757.8321 1706919.673 786011.1864 841913.9569 354341.4127 311949.1591 3506958.438 4750838.146 C20792 Oleoylethanolamide;OEA M+H Unique NA 326.3053 20.1 3 326.3781_21.5 1076541.076 115813.2519 0 0 850406.7438 993744.0773 0 273865.3573 0 121781.4579 0 0 4485242.772 59682.32962 91984.55512 0 47601.40098 181621.8243 78938.34363 169358.3194 219491.2498 213514.2183 0 0 428728.1681 550326.2285 0 188420.1736 170887.3274 308190.2641 0 0 497004.5551 0 607185.8015 93028.71538 518438.7988 259975.2128 92856.06764 0 0 0 0 0 2042629.255 2300536.286 0 0 0 132420.4809 127227.595 128587.9611 131497.369 160766.6723 0 290345.8025 127088.4198 131774.9123 174995.5457 181364.1574 135560.7117 267008.1258 152828.2143 273395.3002 139057.9376 164401.9077 0 14256472.32 186255.1085 131545.4346 133575.2228 157753.5107 118738.0855 136079.7492 311945.5824 0 141786.1128 3991480.121 137381.9163 130532.6479 337255.5658 136628.2 119372.8932 147931.1653 160334.6193 212223.4839 0 203263.5407 156414.2182 246283.2129 148529.296 220565.3887 142706.8932 127647.2729 133934.9083 124501.1236 139184.11 414689.6193 71282.61098 125514.6046 1297598.964 1456652.073 0 186903.1006 515195.1898 109417.1456 546043.2029 128195.9573 0 201536.0925 0 446545.8647 270767.7788 0 0 0 0 235555.9498 272612.9605 192702.5769 1718845.392 1458828.92 89316.34296 183871.3969 0 261428.9792 393590.7057 96563.93658 177648.3852 311067.4824 151657.7936 0 0 161119.6053 0 264288.6216 261130.7916 594597.1752 380091.2937 0 1312245.191 1640480.445 34250.51404 125564.4323 472648.5686 137999.5445 0 23692.41615 1608844.457 1667787.389 0 0 0 0 0 0 0 0 0 0 727351.9904 0 0 0 0 530290.2208 0 1174504.478 1442326.358 0 0 0 2229891.002 0 0 0 638322.5919 0 0 0 0 1073304.545 1303233.77 821181.3591 266024.823 1179787.277 1346964.883 0 0 869947.1137 276224.9282 - - - - - 326.3781 21.5 4 326.7334_99.5 390737.3875 0 0 0 0 0 814503.1157 119227.6814 865958.2332 0 0 0 280418.5217 0 345247.5517 409481.7384 0 0 0 0 0 0 0 0 0 0 0 0 344647.0922 0 0 0 0 0 298407.9691 0 0 0 0 0 183753.9076 0 0 0 0 0 0 0 0 0 0 0 0 0 703519.4812 936701.0474 423439.0317 0 1165658.181 0 1545167.369 809532.3313 0 728516.5974 112930.7121 840128.9219 1153396.554 91029.14571 150217.5422 271311.317 393416.4118 0 882339.1406 833037.0434 89715.89432 182029.8834 591787.5878 713257.1218 437114.0191 0 316208.4248 432265.0601 0 0 107850.4395 0 0 159986.2788 233305.6694 0 248480.2832 0 0 0 0 0 0 0 0 0 465954.1369 442030.3864 0 125571.9053 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 485095.0136 589873.6714 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 445150.0329 401107.0927 0 447472.492 326657.4768 402056.4077 0 0 0 0 0 0 0 0 0 0 0 0 0 394923.4755 831096.041 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 326.7334 99.5 4 326.765_49.1 0 0 0 0 0 0 2093115.263 0 0 0 257824.4481 0 0 0 0 0 0 2030082.498 0 1910368.282 0 0 0 2020225.756 0 0 1740752.901 0 1856034.304 0 3684430.901 0 2437251.699 3498199.535 0 0 0 0 4486654.07 2812630.962 2558783.111 0 4350367.758 2546246.42 0 0 0 0 0 3684486.404 0 0 1096480.61 0 2944370.738 2465771.358 1435257.621 1657294.326 3602154.092 0 3483705.207 3328353.778 2638296.598 2732001.388 3139372.26 4473684.259 6038298.891 3029350.829 2553304.525 3226828.466 6338752.807 2118482.098 982689.7049 1893703.832 3783548.735 3748384.035 3950158.121 3069616.381 2943798.369 3137777.279 5361215.39 3786106.42 0 682431.6469 4362507.031 0 5284842.482 4302442.47 0 0 4795775.262 0 0 0 3208869.146 0 4068621.523 3187165.923 0 2224019.497 1175396.998 994214.4238 1859896.486 2252133.46 0 6076007.874 3721225.146 4820168.507 0 0 0 2474880.192 0 2745849.029 4454182.224 4764573.383 4236774.114 5272333.939 5045285.97 4111959.002 1389063.19 1591873.41 3264264.363 3438417.855 0 0 4278952.155 3933254.428 332976.9583 0 2953512.88 2091218.495 324402.6943 4028140.449 0 2812771.769 3392930.69 5119980.062 5480283.11 2921252.755 1063771.93 0 0 0 1603214.541 2530482.946 2653518.592 0 1882049.177 2134477.481 2048332.204 3639760.69 3877953.273 3774747.194 2546753.583 2796490.643 11110349.63 0 3291069.657 0 2295362.726 3581123.685 0 0 0 2051528.555 1131376.439 2127797.636 2194742.79 0 0 0 2566820.35 2352506.308 1966861.869 0 2263841.054 2788794.093 0 0 0 0 2614823.555 1244530.674 1031199.964 1350791.039 0 0 2156808.601 2580324.655 0 - - - - - 326.765 49.1 4 326.801_51.3 1236897.914 4986702.891 2633429.718 2377116.232 2175656.165 0 0 0 0 0 0 1321884.278 851932.2372 0 0 2644179.749 0 0 0 0 1241291.397 0 0 0 1111825.378 1525253.21 3237791.192 2062838.731 0 1468572.366 0 0 2547849.157 0 0 1152374.366 724487.1688 2968392.316 0 0 0 2040448.226 0 0 1127490.729 1324906.34 1033426.543 1082397.013 5277304.445 1298742.524 985632.9143 187980.8246 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1334821.906 0 0 0 0 0 0 0 0 2540198.023 0 0 1817119.494 0 0 6287226.697 0 0 1952354.769 2445085.487 2031199.537 0 0 0 0 2121477.204 0 0 0 0 0 2162177.281 0 0 0 0 451819.1495 1156144.478 0 3426974.622 0 0 0 0 0 0 0 0 0 0 0 1684030.065 1312003.021 0 0 1180220.526 1301679.939 0 0 2662044.786 0 1585439.492 0 0 0 0 5534164.964 0 1470377.527 0 6162817.125 0 0 0 0 0 0 0 0 0 0 3342315.202 4218979.402 0 9884291.914 0 2697636.844 0 0 2320872.621 3013339.27 3681103.162 0 3322903.321 0 0 2196191.453 1998029.423 4612627.11 0 0 2187600.831 749043.5091 2511855.914 0 0 2210375.807 2251539.981 2161074.645 3590800.101 2582878.779 0 1438685.306 1500522.684 2479098.825 2377663.622 0 1552701.633 - - - - - 326.801 51.3 4 326.805_55.4 35640509.06 29913056.91 26548099.2 28337439.69 50408904.91 50201681.5 42905427.55 47540432.57 48914964.25 51397144.1 50052512.08 49125988.63 46890206.06 48064889.47 47501775.23 53297485.36 48829730.47 47307012.4 51788105.98 50748834.02 46592566.17 56530598.53 39537017.54 51624871.5 53310115.43 50595180.44 50346800.56 47223085.28 54269913.77 53983108.99 51848956.53 49583315.06 48466470.96 52207243.99 52990747.61 50093970.4 47812269.56 50677936.48 47838314.59 51024357.37 50570874.69 51961386.24 56281956.74 52290397.51 51471913.23 55030311.77 28810203.63 29222817.97 25992728.14 30108087.56 31440547.99 32577403.22 42589522.09 41879955.06 52050996.64 49283857.61 48011595.2 49997376.82 52125325.61 50033627.84 51472634.77 53938865.28 60584564.17 67899264.5 50694546.36 46019298.72 53284604.82 49455477.65 48278200.66 49082189.98 48953570.63 49924820.7 38304748.2 39215831.52 48690607.5 51628580.82 50439553.27 46214720.07 48528864.8 48684784.58 48720454.96 50603913.98 50400407.21 51908993.62 50884973.69 50797878.59 50247773.62 50773144.89 49278806.37 52691454.77 48150662.53 49540776.77 45569203.52 45573427.42 28914464.96 29249470.49 27733471.85 25816811.22 30571177.75 29684994.16 37221548.29 37591981.54 54363623.37 49419148.18 50259322.41 51114668.04 49044689.69 58824815.59 56343441.21 43479344.41 49736484.78 47136113.13 57071435.18 51877463.53 47288340.6 49742718.18 51113781.19 52674872.55 51328812.98 52146848.97 37809703.58 37624273.32 51689187.33 49858052.5 49764833.57 50334781.21 51782741.16 51684914.99 57391577.25 51004512.16 53920904 50219291.84 53252878.53 49032595 53180546.38 48857497.16 50309115.49 49737048.81 53024220.87 51565573.69 45065121.62 45084103.83 27956408.94 27831186.77 26373258.66 24416142.73 31960713.15 31811956.45 38314014.8 38207609.95 52549096.71 46244075.23 46114466.07 47012967.44 50072240.59 50082433.9 51669165.37 50431236.61 45777450.16 47901772.32 56209745.12 55326529.37 50056114.62 52217861.4 50445717.89 49153855.91 51359203.58 38573675.01 37826460.66 55180000.76 54141539.88 51336787.47 41821964.54 50655369.48 52571783.73 61709745.03 52675591.84 47816730.99 71244914.72 49943981 50577368.02 51096128.01 50580463.75 50168618.44 52577347.42 45350014.81 46957603.04 32438231.61 32563569.56 28346788.35 46228275.4 - - - - - 326.805 55.4 4 326.8866_62.6 3094320.832 13549213.98 7830672.158 7602724.356 0 1624938.242 0 0 0 0 0 0 0 0 0 0 1773957.649 0 0 0 0 826440.2872 0 6203416.953 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5821017.595 5670627.184 11247906.56 12963315.2 5434393.439 6279534.235 928779.2663 0 0 0 445147.9006 0 0 0 0 0 0 7485607.847 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3907053.544 4892970.743 9159834.988 10466509.54 3605271.269 3268906.116 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4422222.2 4562909.208 8843561.847 8588437.26 5156652.434 7131758.576 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5429836.168 4683730.299 9238351.753 0 - - - - - 326.8866 62.6 4 326.9356_71.2 360443.9264 0 0 0 4424736.098 4351867.363 234868.5856 227865.049 2088844.957 1060306.268 354295.527 1634981.614 502585.8711 232942.1692 641141.3882 1592830.355 419678.7334 0 1478826.161 379163.0748 591779.3264 1558977.376 484225.998 199776.1186 945494.0935 2214117.277 533392.3335 619838.9645 461870.3809 438635.5493 518415.062 688421.4734 163959.5534 364402.3892 549725.4861 858452.5169 1190606.999 906618.2521 614388.6997 728781.239 0 0 364986.9049 0 1553192.246 1493067.684 0 0 0 1719295.22 2232768.748 1904208.222 1706502.597 549711.0044 434685.5502 0 449582.4632 146267.4499 312953.7755 1845991.916 335749.5356 949284.5178 721271.5287 441910.4229 0 132936.9367 426985.5769 838694.212 1105973.675 651356.5254 444422.9654 1133763.006 350789.4562 209651.1321 1428753.73 684152.5577 1352059.111 431855.0007 629319.2552 1687030.87 386416.2768 685192.5268 542338.1104 1363343.588 0 2165464.411 823018.0384 1313993.043 625202.8302 1121674.439 239688.4768 895165.5375 437405.8 338860.3706 4053976.695 3850315.122 0 0 1575272.44 513758.5961 524172.5965 0 2437270.169 664187.5482 741310.1588 0 747098.9568 0 0 4037084.762 873001.0792 0 845961.7117 0 1018732.239 617337.6957 693265.9098 807702.4729 501120.9755 543230.8871 557192.9533 504167.5785 0 812043.8012 1109116.957 713320.1013 412563.0662 610379.3582 625504.8398 457836.3007 748923.2441 509330.2684 1738679.085 614691.5065 1148794.846 505288.8452 1161626.82 617866.7175 0 869000.1837 691311.5735 531511.3541 0 0 0 0 0 863742.0556 0 0 0 0 0 0 1495822.946 573499.1754 1489871.61 0 251525.9241 3040039.549 926071.9622 3313071.359 0 0 0 934202.3491 0 705527.4387 0 0 0 0 902604.9176 848853.8561 0 1035696.697 885532.907 0 0 730324.2179 1523964.972 1066629.091 368685.3679 0 644914.1851 515059.5329 716952.7522 0 0 0 0 C14967 1-2-Bromo-1-(4-chlorophenyl)ethenyl-2-chlorobenzene M+H Unique NA 326.9356 71.2 3 326.9672_54.7 0 0 3780761.996 5434928.686 6571105.451 7228066.885 422769.0676 958006.7554 2863872.54 4149567.774 4535842.827 3678153.02 3657244.708 4736088.166 1465530.188 4724369.517 2087804.484 655952.0161 4285020.887 1952690.585 3619462.414 5442424.282 1101696.799 1336206.704 10278293.24 11535926.67 1371767.216 3945841.385 3489301.788 1948884.769 1165072.153 1364072.894 4776280.521 2962965.343 4322299.029 2815207.849 3049349.642 2056197.387 548911.8141 919278.1752 1103527.796 5344089.041 6762128.895 4977836.255 13207028.92 11920813.75 6305542.395 5029992.667 0 904276.7431 5118637.394 5779392.365 1566697.921 847088.0965 3071127.836 0 1821278.414 0 1271533.351 0 885385.0654 0 7309479.848 0 1365690.921 0 0 2246379.837 0 1720849.007 1562460.682 871967.3894 847236.5791 808632.8646 1164282.633 7305852.84 2327829.247 0 1653179.441 2483346.315 1775640 2278449.129 8117804.063 5742639.201 4080336.352 4803582.075 3589672.571 0 2094521.489 5064500.793 1376208.295 4646045.821 11127566.64 11596895.16 7626380.975 6559578.967 951633.5256 0 4310531.35 4114659.58 771382.7741 0 10419213.73 2034635.383 1634832.019 2997195.82 2048814.057 2377654.037 4126190.211 0 5365283.709 0 10337229.17 5157564.515 0 0 1613021.041 3711604.381 3340380.319 7151181.969 0 0 1967551.955 3033329.468 2912006.591 6604490.418 1361203.216 3519289.817 9798224.538 4379800.046 6867928.748 2990090.346 4339364.88 399295.4787 5128761.771 1945853.692 0 1895789.64 8287855.337 1353293.348 8948824.868 8368728.648 4000655.192 3704252.126 0 0 4634348.796 3458284.051 0 0 6141973.596 0 0 0 1737794.321 2834655.822 2606655.126 6156518.834 1172471.226 2943091.358 8193669.59 5713355.248 10363538.46 5489504.385 4402739.647 4685256.189 3217012.219 0 0 6602387.07 6039726.981 3656936.526 0 5151818.064 6307569.975 8862147.98 4983229.649 2304444.793 8990947.935 5617461.505 703642.719 4822737.553 4199815.407 5611570.851 3576319.616 6281524.437 7769785.226 5704155.158 5376912.264 0 0 C12833 235-Trichloro-ciscis-muconate M+2ACN+H Unique NA 326.9672 54.7 4 326.9755_46.5 669205.6313 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1312231.016 544895.5774 3307809.4 623204.6449 0 514330.899 0 1128921.877 0 0 0 6302728.866 0 0 0 1871915.153 0 5984453.442 1003028.597 0 0 937333.0613 0 325778.4939 188204.9896 324187.2146 807038.5571 0 0 2383313.323 1423300.518 1349203.206 406232.2888 589094.5064 1248614.071 1206978.116 344805.0875 891707.3459 758351.4561 0 0 1025634.259 770237.797 0 0 0 0 0 0 0 0 0 0 532912.9908 2638560.335 1145194.182 0 0 0 0 0 3891990.285 0 0 0 1968672.097 2083348.831 320162.1449 694572.4766 915237.6049 891091.1699 205245.7908 0 1252015.24 0 1299195.889 2880780.397 0 1295284.529 666918.7564 0 0 1093650.368 849404.0878 672362.8086 0 831937.6318 331330.7802 290665.0057 0 0 0 0 0 0 0 0 0 0 151602.1168 181918.6941 0 1824385.231 767655.473 0 0 701862.5559 0 0 1276573.023 2623966.714 0 0 0 0 0 776454.5337 912285.8887 361393.4861 334257.4499 792362.4746 0 3388203.836 1242886.337 0 1734194.422 0 1080661.29 0 0 506441.8659 0 2725215.248 0 0 0 0 0 0 0 0 1317391.712 - - - - - 326.9755 46.5 4 326.9787_234.6 0 0 0 0 0 0 0 0 0 0 0 378947.1324 230626.7749 0 0 0 0 0 0 0 154260.4002 0 0 212775.9271 0 0 0 0 0 0 0 0 0 0 0 178020.3076 218111.3086 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317186.7499 0 0 0 0 0 0 0 0 0 0 0 0 0 0 113606.2463 0 217185.6009 0 0 0 0 0 0 0 0 0 0 0 0 153996.7914 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 89161.10585 258081.8378 0 0 0 0 0 63568.13763 0 61840.01644 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126634.3768 96326.30031 0 0 0 117974.3959 0 147534.1936 0 0 0 0 0 0 0 107508.3955 0 0 0 0 0 625002.9111 126880.7085 0 0 149122.3519 0 159346.3531 0 0 134129.5433 0 0 0 0 0 0 - - - - - 326.9787 234.6 4 326.9869_59.8 78923774.13 29924401.7 27038397.54 26242238.87 130902717.7 134607638.9 94779970.56 92207573.52 98408374.93 97112709.29 94571701.16 79087787.4 97688155.61 112677672.3 95834250.24 108536346.8 110826971 110212232.9 101180595.9 88077162.85 91344477.55 131704344.2 102451470.5 106690953.4 145701752.8 140021061 100424554.8 79841496.2 113002760.5 114878316.6 113515609.2 106612167.7 117516797.9 124269670.3 117679233.5 95236007.45 102883364.1 123862563.1 100232587.9 117261472.3 120947810.5 144032360.6 120290930.3 116392967.2 153516470.3 132347296.8 31409009.33 30759533.23 24008374.45 9137993.978 36967086.05 40389279.34 124956156 124408856.5 105939371 89507508.41 90288056.27 98258725.35 111293317.2 70719207.66 96555013.38 114688682.1 133237215 115373938.6 107222375.1 99076340.87 87800639.88 96718013.18 81700230.86 94121947.73 117059409.7 130849142.5 110049124 113808995.1 103292647.4 114153301.4 125565156.8 94089303.23 104937801.6 103815317.3 99553697 118778643.2 113708143.2 111608924.7 130596787 94203031.73 101840345.4 120988097.2 119660848.4 132896901.5 129816094.5 119039867.9 150068967.5 153739994.1 39698684.98 40829477.59 7343164.713 13325335.14 34620523.64 34630143.01 105893156.9 100510323.4 93291612.71 109687011 111896631.7 128954319.9 102909004.6 132629097 119458004.5 56247323.66 138682851.4 80868331.07 129888162.4 95577840.21 95304001.18 113279184.5 111427897 101363812.3 103854337.4 106066268 98152763 100876607.4 106944039.4 127950126.8 100527994.7 106576608.4 107615151.9 128093845.4 118833090 95231920.08 123656827.5 111398484.9 118162047 120879286.3 120532525 111626657.1 105815129.1 124019096.4 118527098.2 153461360.4 128289879 120858292.4 32590121.4 33205158.53 13372652.37 23891857.15 31209507.49 32950275.49 98512958.61 96821043.47 119744348.3 106524767.4 93520980.25 100014286.1 109196982.4 122180406.4 123218967.7 118289431.2 91261075.16 91251601.6 139610692.8 118844162.7 114800641 117303209.3 103223519.3 117641321.1 111241573.1 94010134.55 98271406.97 136227366.9 122429955.5 107098504.5 97275513.16 93885282.47 119969286.4 143264488.6 130237630.6 102280989.2 108153228.5 113603430.2 108285039.2 118957410.9 125071654.6 100229703.9 125412387.4 118089462.8 114800489.7 33833688.5 34268555.35 24189875.71 72693955.67 C07870 Bismuth subsalicylate M+H-2H2O Unique InChIKey=ZREIPSZUJIFJNP-UHFFFAOYSA-K 326.9869 59.8 4 326.9943_64.1 0 771827.0018 0 0 0 0 0 0 0 1227500.532 0 0 0 0 0 1094168.25 1002913.036 0 0 0 0 1222953.595 0 666168.4067 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 751201.9011 764643.0213 568636.2161 1574088.769 0 0 0 834379.4129 0 1008085.126 0 0 0 886180.3024 527892.5583 1836103.298 946662.6988 544060.3213 529499.4551 423874.067 0 0 0 509633.8451 894092.3481 595717.2403 0 638755.138 0 0 0 397550.2602 0 0 0 996246.1889 0 0 0 350901.9111 702061.2144 0 0 799752.3912 0 1274900.291 965059.2606 0 1045560.104 463104.5566 346605.9766 1170529.101 1219193.514 0 0 0 1075555.833 0 0 0 0 0 0 0 0 0 0 0 311473.6362 712482.4278 1521719.093 0 0 0 0 0 0 0 0 0 0 0 0 748956.7652 0 0 1103823.468 0 0 873683.5764 0 1646166.727 0 786504.4222 0 0 0 273885.6775 0 832537.3973 0 455827.4973 569782.0986 669701.1719 888666.1205 0 0 823130.648 1153264.132 1018474.289 0 0 1398740.697 949664.0509 337058.5836 0 0 0 478554.418 729635.4396 271396.8717 0 865442.8493 0 0 0 0 0 0 1009300.126 0 0 0 0 0 0 0 0 0 0 0 784522.0434 397985.7435 0 - - - - - 326.9943 64.1 4 327.0079_158.1 1347037.562 6254560.911 6553939.64 21980047.65 12129621.84 18025708.45 2124669.996 1393141.415 11579090.76 21626724.3 9467118.793 3536346.595 22318877.22 14723830.08 14950481.91 18737666.08 26193507.59 29587334.43 30688516.22 10671929.3 1905438.883 11893488.97 1456918.965 15579451.9 19930924.71 17478702.92 10203814.2 2834118.256 2890247.834 14225324.39 4122020.037 4048153.328 13143605.42 2490795.907 25191520.92 28866981.12 2722655.264 1457189.181 12707934.01 9861976.043 25464152.73 38876098.84 17806004.83 4442575.285 9854593.293 21893701.54 2677812.587 8890752.58 12112682.62 10059482.13 0 14312499.64 13222143.95 18219029.72 22543260.83 6135466.642 4443542.112 30392782.25 2176471.7 2899784.626 15493805.87 18473742.03 23076110.6 26232311.05 15120893.22 6264293.257 8558792.149 20637483.02 2528119.238 1793082.604 15367002.86 0 17205165.01 29417236.5 0 20817809.99 21827931.47 41593429.15 23469726.77 40761170 12386023.06 0 0 31651091.18 12161197.49 0 13290871.67 0 2203050.053 12217531.91 29712207.91 14298330.24 2062462.634 2537951.027 38219903.61 11105874.43 2471855.5 13950728.92 5493085.607 0 1203556.079 8662978.353 900570.8712 20133224.79 23921356.9 3604618.674 4114723.112 12515841.45 42978040.48 25735432.41 21984517.87 22271462.75 9074345.122 32044599.87 24364169.26 7150621.801 9862658.401 11209316.22 8446217.682 17093469.11 1403355.089 20130257.88 12902193.4 19209790.35 10229390.32 400804.6483 34293325.46 4770827.792 0 36353849.76 15875409.74 2439887.291 11563335.37 29425790.29 15435335.86 29630312.86 19855375.57 22975092.78 13002462.74 0 0 2051817.315 15850726.76 4079962.026 25551166.78 5282161.715 25487731 10024950.15 2034701.073 13946005.25 2657496.493 11115500.02 18318315.7 9179018.214 12726278.47 3048053.099 12528051.84 2703970.38 4311756.366 20918938.21 10799048.8 25314793.29 13914454.51 8939885.851 23512987.84 11220121.17 4166322.026 12938370.5 23273207.37 5433900.045 15515022.36 18520103.89 11627142 36429206.92 9635868.771 19249341.98 8495426.171 2588569.547 16563070.98 10556360.58 9485849.647 20579590.11 27859713.61 29023844.98 11591503.68 2211837.765 2040095.9 24277538.24 1227689.629 13260960.39 2023758.734 C19077 Fenuron-TCA;Fenuron TCA M+H Unique NA 327.0079 158.1 3 327.0145_76.7 6764706.499 1376204.08 1345359.377 1465579.304 12148475.67 11275910.87 5196569.923 5202470.472 5705651.023 9306644.401 8652397.121 9054118.536 6487618.347 8176334.665 4667151.914 9537817.614 5347048.978 5737295.159 7221334.734 6504147.445 7389447.183 15176118.23 6337719.266 7140875.786 12039602.17 13656675.01 6489545.178 6597601.742 10058164.29 8398609.803 7618113.94 8794257.412 7461023.106 9487344.782 9332364.187 7338886.498 9061917.216 10277704.76 6043758.302 7969335.573 10356237.58 13235243.22 14422500.36 13409089.96 14150292.11 12104013.64 1658673.009 1766478.962 1644114.144 421987.6618 857388.7706 878260.9059 4084708.808 4061204.16 8057219.876 5712973.12 6378171.795 7112053.567 7071706.11 6894476.29 6221478.21 6466049.484 12010426.5 6322296.809 10295921.52 6963191.61 6866286.14 8819631.115 6951064.085 8386051.576 9584495.687 9299151.712 4653370.622 4764756.377 9918370.27 15295068.63 10394443.99 7396003.17 9622884.383 12017518.96 12159245.5 13040299.96 11420760.73 12668443.87 9658223.621 8383703.211 9051617.884 10200965.05 10404133.32 14226069.74 8368018.961 9019948.639 11290266.31 11806458.51 1667906.837 1694816.37 1113324.474 785287.1309 1461842.396 1217276.083 4481564.689 4387081.162 10267847.23 7284227.815 7352661.027 8824557.706 7402713.011 10515679.34 9758745.709 6312384.227 8484814.773 7513883.055 14052766.57 9279069.871 5994573.772 8967105.843 7937955.67 9047138.918 7400752.308 8311740.584 4213620.6 4207100.543 9827526.73 8552896.572 8405210.241 9597132.982 9157040.633 11566227.12 18794398.93 10020761.2 13077757.02 9217503.804 9194807.949 8060504.639 15006474.02 9863087.534 8656205.424 8542007.103 13440494.24 10654247.68 10054702.62 9129497.084 1486996.338 1389953.445 1077804.88 3191884.424 3671093.189 3546865.236 5221091.945 5291273.053 8028566.545 6232547.229 6445115.671 6304461.461 7800457.99 9279959.6 8977324.981 9003062.07 6916473.325 7736990.506 11804038.69 12615464.41 9853502.161 8797632.105 7484567.898 8698308.142 7645763.047 5430845.795 5346850.262 10357505.35 8378362.361 10454566.49 5951554.351 8172580.418 10417341.01 21346843.08 8872914.923 6976085.649 17403094.81 7580751.318 9796538.105 8245793.005 10497400.08 10864251.26 10262144.87 9192594.737 8466905.362 3677409.969 3456311.742 3177137.999 6344988.601 C18945;C19132 Thicyofen;Glyphosine M+2ACN+H;M+ACN+Na Multiple NA;NA 327.0145 76.7 4;4 327.0781_26.7 0 0 0 2459061.748 4906389.875 5086151.257 0 691465.4485 1068146.942 3064040.08 3178151.883 0 3437154.79 2662527.663 4023287.549 4193032.953 4969603.235 1906294.55 2598101.084 1186103.43 3880371.923 4265103.22 2086782.051 1193583.121 5044566.408 5157555.398 1691497.7 1639413.351 6402335.467 2154037.011 2417761.955 951167.161 2946388.806 3590374.313 1547768.888 405053.5869 1561637.66 3191226.076 0 2127383.634 414641.026 2081867.391 0 324527.0419 0 9840042.331 0 2214295.086 0 668715.0249 1056090.317 1205968.652 650977.5139 918616.6673 2563733.003 843427.49 4398809.981 1266190.61 2115630.351 1457943.573 769609.1954 1239485.039 3272749.571 2109573.062 710187.0534 854514.0399 3641823.282 780022.9525 678825.756 668836.1276 5107881.449 3936966.746 690610.3958 818958.821 7594125.573 687562.375 1918025.167 947920.295 2583940.471 844927.0107 652572.8403 1538205.07 576050.4567 3328687.722 1314864.213 4599586.441 1942216.645 2981274.712 4072777.251 1506428.794 758548.4808 1549318.531 4175117.119 4438220.034 770963.3929 1391139.009 737252.1646 630815.4698 762486.5472 1723423.188 718655.9515 606674.7191 4841344.395 634869.5856 620886.4132 1156727.754 516973.9782 6698655.54 6541602.641 2207745.515 704562.0698 635650.4291 3248370.073 1409252.728 2583799.78 1001880.223 1476871.862 3292315.052 589007.5232 1058388.013 685813.4988 678121.1619 510968.7335 565494.0435 3336057.473 842709.1514 586971.6478 603478.1105 12105868.23 4088912.555 7139755.437 2284864.83 2446663.533 1813403.397 1702761.698 1121030.862 3934807.658 1246258.757 609740.0441 625713.0447 2398481.964 3650852.02 1065482.716 1312483.982 605099.5609 1278282.578 1460073.211 1248831.687 759605.4532 785362.6993 3557199.326 736221.0147 523941.5594 788603.4509 480942.9286 1801115.398 2021148.974 3316594.194 702618.3968 1516692.52 2886294.157 4595317.758 4920567.575 1837537.308 675044.9992 1143882.178 2724910.281 733639.461 746568.5921 2138817.953 5612846.934 597447.6292 1043896.186 1891313.52 1533824.954 9309137.642 2080064.795 625837.5473 2361722.093 1667426.687 1644108.779 1634882.143 1378921.665 5787267.214 1623630.305 1892397.23 3342711.253 2280570.547 651858.9304 557874.6917 664376.6731 C14235 Triphenyl phosphate M+H Unique NA 327.0781 26.7 3 327.1698_40.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1641959.263 0 0 0 0 0 0 0 0 0 0 0 2283250.759 0 0 0 0 0 2612495.554 0 0 0 0 0 1965181.905 0 6352799.177 0 0 1753681.647 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2150808.403 0 2520070.871 0 5444957.176 4993748.651 1658448.404 0 0 864291.6898 0 0 0 0 0 0 1535940.748 0 0 0 0 0 0 0 0 0 0 2540573.815 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3359993.644 0 4784930.919 0 1656167.828 1952639.904 0 0 0 0 0 0 0 2072425.245 0 4198608.276 0 0 0 1834925.229 0 0 0 0 3852553.05 0 0 0 0 0 2346866.949 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6167500.127 1865657.647 0 0 0 0 0 0 C08522 Caribine M+H Unique NA 327.1698 40.4 3 327.1779_23.3 0 0 0 0 0 153015.1477 0 1314027.678 0 0 0 0 0 511987.0222 0 0 0 0 0 0 0 1647093.176 0 577408.3366 0 0 0 0 0 0 0 0 1694642.814 0 1778839.6 0 0 800411.2613 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 119977.7797 0 0 0 0 110905.5142 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345802.5607 0 0 0 0 0 0 0 0 516085.5713 0 0 0 0 771066.2718 0 0 0 1103614.148 0 187947.8819 0 0 0 0 0 0 241697.1538 0 476908.7736 1413965.625 0 0 0 0 0 0 0 0 0 0 150934.627 0 0 0 0 0 301031.5101 0 0 0 0 0 0 0 0 0 2386039.002 1678499.384 0 990420.2364 0 1125875.143 592351.7851 0 0 0 0 362310.9702 0 0 0 0 0 0 0 357083.6764 0 0 1345984.587 1773195.431 0 0 0 0 0 0 505582.0519 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98032.40381 0 149384.1724 0 0 0 0 0 0 0 0 0 0 C06657;C09235;C13709 Guanidinoproclavaminic acid;Guanidinoproclavaminate;Amidinoproclavaminate;(-)-Quebrachamine;Quebrachamine;CPX;8-Cyclopentyl-13-dipropylxanthine M+2ACN+H;M+2Na-H;M+Na Multiple NA;InChIKey=FDNDLNFGITWTOZ-UHFFFAOYSA-N;NA 327.1779 23.3 4;4;4 327.1977_32.1 0 10410596.58 0 0 3007962.778 2772748.816 14792650.42 25864334.94 32261004.8 6693764.876 2092419.707 0 9010803.002 3408458.401 13896264.99 1555981.42 9327964.738 11747661.16 7606954.51 18022152.01 0 4261308.136 4575132.468 19199363.39 2835437.736 2934028.036 3273694.323 0 5058532.998 0 16937896.81 15452317.58 13851925.68 36460141.83 0 19350839.28 34047554.98 9391150.227 4246883.526 8402321.485 1449513.271 10275069.14 6259689.385 26405945.42 2712355.252 2459618.729 0 0 7999487.71 7721788.224 281039.4749 0 1197215.308 1264472.453 5090483.017 4280325.595 0 3969611.887 0 21060908.55 0 11177442.34 1366390.546 0 8855164.927 0 16949509.82 4327708.023 0 14840206.51 8958343.374 9260436.442 1111735.488 1117938.944 9227950.022 19609815.33 8339045.149 21182312.8 3378589.986 15129166.26 27398148.52 43738184.64 3559903.078 9773878.837 22696252.45 33573090.83 14003667.81 14227476.16 6278610.423 17151567.34 10476696.7 4449820.612 0 0 734743.9444 0 6897029.735 2195255.506 1817686.193 0 2332504.364 2324546.837 18612654.9 23537993.71 24244691.88 2249082.671 12352206.34 2370078.89 4548486.637 21795821.23 0 19334375.31 7061087.01 7383838.354 0 5559353.614 11653460.99 0 6138098.777 9899790.791 2398565.165 2318695.814 23697513.97 38170038.86 0 3020930.667 0 11093886.53 34272751.94 0 2595750.101 8974248.729 6269761.819 7954730.505 28384014.09 14295342.24 2624532.938 12812347.37 0 8893437.042 0 0 1639060.023 0 2004068.959 8737059.607 2962047.338 2255911.522 2424662.127 2589384.04 17213513.43 21887512.22 28504523.94 16876426.94 6870665.216 19726749.37 8994268.225 6467371.653 20327835.19 38451324.47 5164738.764 13227686.67 20105516.14 10129761.65 0 2419831.863 0 1816177.813 2455203.732 16821586.73 0 2656812.24 6618908.691 25713193.21 2721953.695 7104947.04 1120023.007 0 0 0 0 0 1604173.822 0 6708686.67 1688879.54 1991390.409 1738915.642 0 11127562.52 0 C01349;C14757;C15146 AA861;Docebenone;Moxestrol;11beta-Methoxy-17alpha-ethinylestradiol;17alpha-Ethinyl-11beta-methoxy-135(10)-estratrien-317-diol;Pregna-416-diene-31120-trione M+H;M+H;M+H Multiple NA;NA;NA 327.1977 32.1 3;3;3 327.2064_30.3 0 0 0 0 0 0 31850198.15 37688607.24 89658051.69 17554769.61 6621965.611 0 13369900.44 7355359.919 22259258.55 6691264.472 18274400.79 14578100.24 17726593.21 42772167.97 0 16410716.11 11741726.13 45798697.14 0 0 4337742.883 2159884.952 11414348.95 4589945.478 32827577.02 25334946.97 23413188.51 57329685.01 9638931.571 14271797.01 38772210.76 12015940.77 7798463.817 23597967.68 7069537.415 20051721.64 11963855.56 70178013.09 0 0 0 0 0 0 0 0 0 0 8452357.715 0 0 5633937.79 0 39748754.56 0 26256560.57 3127990.686 0 15061187.46 0 35648685.46 11305856.9 0 27855637.88 13787277.56 17597886.54 0 0 15518464.59 38913812.46 11664742.74 38836963.47 2376781.199 32616961.86 47364850.58 96063004.74 8372963.886 15985010.62 45365558.78 0 30281195.4 27629119.42 14787263.77 38133654.23 22744693.42 12484061.79 0 0 0 0 0 0 0 0 0 0 33039399.66 44208709.8 50645261.43 7461699.378 26206177.35 6875231.573 12929422.09 68243564.05 0 31691522.55 15098941.22 14859617.21 5161168.022 13757519.55 23311918.17 4460171.103 17125729.36 19727072.12 0 0 50594013.96 70524557.15 0 6597264.617 4193306.299 27553854.87 67283290.69 0 9481012.141 14102930.11 13411788.41 14092542.04 59920298.28 23754942.97 5743571.605 26053790.47 0 18108020.37 0 0 0 0 0 0 0 0 0 0 34058139.64 47845333.48 79061785.93 35714678.09 16751339.29 47039677.79 11207033.37 13774386.62 33181398.23 24169865.8 7186992.509 34401082.9 0 27478477.68 9438451.031 5197596.395 5113396.948 0 0 32503719.02 0 0 23968524.49 0 0 9184398.66 7606583.169 3030784.164 0 0 0 0 5507627.542 7922827.255 18265655.41 0 0 0 0 0 0 C06542;C09217;C10696;C12260 Ajmaline;Isoajmaline;Hydroquinidine;(-)-Tortuosamine;Tortuosamine M+H;M+H;M+H;M+H Multiple InChIKey=CJDRUOGAGYHKKD-HEFSZTOGSA-N;NA;NA;NA 327.2064 30.3 3;3;3;3 327.2161_28.2 721192.3583 14491847.73 17888706.17 17143890.46 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3551024.844 13212194.75 14684143.38 8900165.998 2226294.576 13587707.8 12051539.01 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 35165363.58 0 0 0 0 0 0 0 0 11096713.92 11341012.91 10423238.72 0 14291712.39 11615708.65 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9984731.814 11459295.93 9231393.718 4806820.17 15935663.38 16562987.35 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14848499.49 14775421.09 1943559.71 439816.7668 C14794 23-Dinor-8-iso prostaglandin F2alpha;23-Dinor-8-iso PGF2alpha M+H Unique NA 327.2161 28.2 2 327.2168_121.3 0 1000308.537 2235792.043 2684072.786 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1298743.613 1186433.201 0 1635483.027 1212948.18 1194195.095 0 1262004.837 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 723408.5848 917102.0048 0 531229.6539 1131844.551 1558630.799 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1162290.537 1115080.112 0 733018.9726 2083091.413 2322465.016 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1219109.909 1063826.712 393829.2244 620947.3247 C11798;C19135 Mepyramine;Pyrilamine;Triapenthenol M+ACN+H;M+ACN+Na Multiple InChIKey=YECBIJXISLIIDS-UHFFFAOYSA-N;NA 327.2168 121.3 4;4 327.2501_92.6 841277.5335 0 0 0 0 619282.3666 0 0 0 431312.3849 0 0 0 0 441730.706 0 0 0 0 0 472007.9437 0 0 320227.3833 0 0 653658.3561 1020797.282 1195713.761 288069.9479 0 0 478663.0402 0 618109.4355 0 188959.254 316699.5371 504693.8488 0 0 386966.7643 480003.452 0 311672.8514 481134.5129 0 0 0 0 0 0 484807 0 0 1138871.568 766114.1704 0 0 0 802456.085 0 330728.6556 679568.6529 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402520.8018 0 0 0 0 0 0 0 0 82305.72261 0 0 0 136543.5562 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1097287.371 0 0 0 0 0 0 0 0 0 0 0 0 0 0 823096.2616 0 0 0 0 0 0 0 0 0 0 0 0 0 0 761711.0699 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C14968 3-(24-Cyclopentadien-1-ylidene)pregn-4-en-20-one M+H-2H2O Unique NA 327.2501 92.6 4 327.252_26.7 4203683.897 91710239.51 0 34261676.57 4453435.085 4498517.347 6767402.182 7313171.509 0 7047030.11 5720079.591 5005467.528 5430024.307 4949432.186 6582303.28 7124338.115 12534433.9 11307019.26 10406686.33 32141058.58 3760079.064 15849551.81 11224853.73 5067225.918 2692975.998 5136522.459 6415785.956 6434871.006 9709571.952 8750509.375 17135107.91 23298612.39 8094583.526 30884187.29 14793630.24 11526356.45 7199103.02 4772821.814 11031776.48 13293775.15 4859323.962 4589210.275 4558827.65 62539791.34 2250955.576 2652101.943 30690536.05 29618749.45 88893357.52 60680951.68 38925182.13 38144485.88 4688386.277 1458506.603 7472611.856 4206208.926 4317082.183 12640555.59 5631072.451 0 3923006.005 0 3481149.029 4624041.887 1820779.356 3912789.837 0 13716141.3 4541957.934 13990687.35 11543466.65 2716821.152 2065239.115 577342.9536 14114447.91 24009455.02 21791898.38 47602682.51 8280978.12 40258436.64 20913623.11 0 8678687.692 11310737.3 0 16623101.01 3239253.939 4465592.092 5065776.071 20681878.27 20831351.43 10261764.87 2908337.519 2611381.458 39496021.49 37929860.93 63981692.4 67286909.65 29853619.89 29524309.55 4077440.158 3203942.754 26704765.46 39094184.79 59937544.44 12261803.31 5140940.175 10509646.39 8772151.009 0 4612558.1 20767372.1 4238132.044 4073907.777 7090470.492 9882664.28 4615654.763 5580064.861 10944898.22 0 2272203.944 3026328.299 32852784.14 0 5376651.899 7907551.509 5382995.982 0 42944338.24 5074885.946 5415398.257 5018533.352 3933817.685 7109090.493 0 14043783.4 8670556.616 6178507.78 6440604.786 5772753.396 3340730.36 2949385.345 26977082.87 12840909.31 71455248.81 46316136.79 48958206.91 52536787.29 5300485.628 6180515.945 8116150.493 23007080.46 42690957.81 9174448.896 7089970.56 8265405.42 9976397.92 10550748.69 0 26857682.92 10045271.3 20373223.51 7946466.852 6982223.847 6370592.625 8206018.237 11218958.02 5777026.873 4778351.116 7449807.892 9867947.523 10512444.2 7731989.584 17087575.18 6997888.921 8725506.801 7109306.105 6354587.519 7543321.256 7073237.167 5990430.409 6622227.325 7349222.264 11269040.59 10904453.89 5084803.733 5854431.056 48349473.09 48995420.44 43787966.43 9251807.315 C15140 33-Difluoro-17-methyl-5alpha-androstan-17beta-ol M+H Unique NA 327.252 26.7 2 327.2891_26 2287444.514 0 0 0 0 642180.6537 0 0 0 0 0 2195312.198 0 2383518.356 2194494.029 1209536.767 0 0 1742232.3 2869537.922 2151818.176 0 3368321.058 0 883102.4996 0 1940503.597 2412905.407 1655965.54 0 0 0 0 0 0 0 0 0 1800035.269 0 2353917.929 0 1566705.363 0 481605.5279 454796.9958 0 0 0 0 0 0 1304904.421 1226414.583 0 2063758.252 2221601.327 0 1869691.712 0 1920943.576 0 0 1779245.913 0 2179390.731 0 0 1939083.633 2227300.126 0 0 1135369.461 1341267.041 0 0 0 0 0 0 0 0 0 0 0 0 2180264.877 0 1875089.833 0 0 0 1065089.739 1197578.219 0 0 0 0 0 0 1189476.049 1320665.931 0 0 0 2267376.754 0 0 0 0 1258977.027 0 0 0 2333913.508 0 2317369.976 2911064.699 0 0 1164566.017 1078484.079 0 0 2097337.381 4458487.305 1475062.225 0 0 2001333.723 0 0 0 0 0 0 1820684.657 0 1986549.59 0 834914.9226 748244.3345 0 0 0 1357098.493 0 0 960858.6882 947115.8913 0 0 0 0 1828565.797 0 0 0 0 0 0 0 1757637.466 0 0 2090726.099 2656028.832 974394.5009 999144.7253 0 2396723.559 0 2039562.469 0 1718452.792 0 0 3127820.039 1980659.497 2061051.917 1605996.647 2697175.379 1961854.449 0 0 794224.5811 826967.9009 0 0 0 2900828.042 C02117 2-Oxophytanate;2-Oxophytanic acid M+H Unique NA 327.2891 26 3 327.9323_17.4 0 0 0 233275.5937 160538.4801 114084.9784 143407.6686 88872.32914 196631.1221 0 125275.8772 158829.6438 148996.5213 212786.1932 0 149746.8261 76962.10147 0 0 86027.71039 61150.63322 0 199408.0528 117155.0327 156236.2739 160769.0784 141857.7272 143180.5122 119779.3785 140994.4178 0 160802.3488 142844.3664 209473.4944 160779.4037 189001.8764 125947.595 116903.7839 0 196541.0626 169337.3523 68887.72086 144623.7589 142316.6292 152851.8717 193312.687 181528.0838 191411.1119 196194.0179 208135.1138 254219.4705 150292.1216 359060.9962 152211.5989 40495.37564 336671.0139 110816.4399 297909.6247 240435.5366 819958.9436 420748.822 206556.6157 149372.0659 214895.9067 70615.44275 52967.56875 77123.44076 139297.7496 0 84805.02422 0 110584.2214 129515.9112 195424.8232 236602.461 42079.01788 20412.88134 66256.93595 77271.14938 0 136457.4818 34565.71937 22411.72445 25956.73149 471334.25 137952.2049 122001.1429 98591.16273 408914.495 119452.6179 155578.7677 78980.45419 109323.1865 55386.02194 129319.7012 132254.0323 190334.3871 230795.3156 258034.7838 193982.5407 243611.7201 266273.6984 36909.97394 93213.95045 153631.712 108987.005 114409.6572 153765.0094 0 294721.3517 157513.6447 89508.56597 0 86798.65792 124950.0793 149208.7904 274328.9745 139924.7674 0 586893.6828 270310.9084 298300.529 163022.0894 117906.5872 148911.7073 0 0 63496.42662 0 83093.27345 41541.35002 78826.33817 159376.9723 69075.77419 96892.39183 92506.33971 429862.2398 189251.9006 0 128963.1822 250692.0817 166045.3881 246558.4438 195146.766 195974.9116 102706.9489 101953.5461 104961.9187 114603.125 131722.1634 91414.95558 106908.2886 111187.572 112735.6512 114201.9769 102023.3939 94607.31337 99497.60545 138193.0774 84175.24056 104275.3475 91819.59606 76857.26436 87536.50281 79090.4861 82236.64915 98416.23593 122380.1911 127368.5875 0 0 349516.9236 91100.24403 74982.80584 73814.12668 0 64145.14009 0 0 1158755.889 0 69292.28126 0 0 0 72036.66123 77235.63257 64563.43262 73841.74827 85154.37844 67748.56752 - - - - - 327.9323 17.4 4 327.9407_110.2 0 0 0 0 1179362.062 2638517.137 402279.2414 1147844.277 1891698.236 2017700.51 1243374.808 1153724.853 1423475.855 1710472.907 211717.7694 1963277.777 0 0 1811001.378 2337712.284 1069360.53 1658148.371 280591.9437 334390.8001 1398559.099 1160762.718 989299.3652 791959.1957 592569.3209 0 2788553.734 1031588.698 1113224.631 1043074.587 1295749.873 2016275.089 1404263.637 822974.5382 272100.7439 1038235.163 595291.8023 1713493.879 3649898.189 1039072.16 1874057.73 1657887.574 0 0 0 0 0 0 0 399390.0188 0 0 0 425323.5168 0 0 0 0 0 0 0 1066252.93 340144.7274 0 1331595.081 3007683.119 454094.27 0 723913.5729 0 0 1016593.943 1025837.121 0 0 0 0 0 0 1561389.893 0 1607650.673 1407314.242 1353220.787 0 1087632.445 0 979471.9716 1407252.282 1863945.442 0 0 0 0 0 0 0 0 893521.6758 697955.8332 1407544.504 497632.0861 758922.2244 1231949.977 930266.9763 3265867.764 1634787.685 1705940.281 1305491.239 632257.2486 0 0 0 957110.7995 1273033.995 721534.5249 0 0 666912.7049 538969.5969 1839279.693 1712806.123 632487.8876 1514592.217 4294884.161 1971662.649 1307940.087 1030571.499 2480320.407 589734.9277 1394621.104 688195.8627 1476313.006 851143.528 945152.8073 1153546.823 686300.8523 502399.8943 0 0 0 0 0 0 721613.172 0 1159486.059 0 770892.0234 4103309.573 782724.093 1087308.045 1278391.179 981735.1354 0 864794.4345 1093792.983 1764266.877 1446739.624 1009917.561 1853365.937 1130180.008 0 0 0 972446.7721 857096.6552 0 0 904535.9227 1313126.319 3879727.161 1352819.124 630156.2072 2791042.21 876289.7402 1010201.398 1281578.153 934001.8694 0 0 749388.8231 657541.2747 0 0 0 0 - - - - - 327.9407 110.2 4 327.9522_67.2 6033130.972 7580052.155 5236641.365 5190190.869 737208.2114 488784.3793 3548741.702 807505.0654 0 4472294.677 2343639.33 1619831.864 274687.4872 3757818.215 1412104.419 3097672.368 4129400.873 1629907.548 1447328.321 1608601.866 3861474.752 490111.3968 0 0 882714.5628 1058394.099 2909798.537 3246336.213 2911668.23 0 0 0 730491.138 0 1308102.475 0 1314865.869 1711352.119 0 5745726.833 2335293.933 1289810.145 2322779.39 1319950.624 1212755.225 755931.7816 4866457.795 4644808.431 6641186.757 5624435.733 2826285.112 3233005.669 3535868.785 2322037.59 0 0 0 0 0 0 4814762.163 0 5767936.966 0 0 0 0 0 2457014.442 0 0 0 0 3932727.107 0 0 0 0 2017774.385 0 0 0 0 0 0 2023779.482 4922194.176 0 0 0 0 0 1058684.287 2398296.729 2416238.507 3388485.771 4773649.572 4243352.113 3513635.589 3284447.746 1601132.311 2238364.591 0 0 667706.1773 0 0 0 4419334.423 0 1672002.631 0 0 4986522.692 0 0 8629431.932 0 0 0 1875446.345 0 0 409968.8782 1645686.225 2408802.984 0 0 4080568.788 2798555.043 0 0 0 0 2019194.179 467138.3782 3412617.77 0 2010136.819 0 2243199.948 3134888.615 3013943.005 2924852.083 3854478.266 4386711.531 3404186.862 3748575.428 1819140.941 1987053.488 0 0 0 0 0 0 0 0 1727611.008 0 0 145810.2245 2894154.443 0 0 3209359.116 0 1964900.205 0 6269730.124 3830661.523 0 0 4564686.784 4483015.078 0 1059537.218 0 0 845389.444 0 0 0 5271825.669 0 436824.5528 2230752.757 3523883.306 3690291.606 4498187.878 4968353.787 C11065 Nitrofen M+2Na-H Unique InChIKey=XITQUSLLOSKDTB-UHFFFAOYSA-N 327.9522 67.2 4 327.9575_49.4 0 2311017.187 1461363.875 1940146.691 0 0 0 0 0 0 0 0 0 0 0 0 3124999.139 0 0 0 0 0 755377.237 0 0 0 0 0 0 0 0 1297019.382 2298471.851 0 0 0 0 0 1524025.619 0 2654524.988 0 0 875311.8788 0 0 2553823.035 4458888.178 2267812.655 1661165.364 1714360.195 3630369.532 0 1341272.637 1378762.302 0 1296361.467 722605.9954 0 2487760.358 0 0 0 199971.1207 1094965.208 2934704.196 1899949.868 343799.4716 2377045.231 2629942.809 4185847.887 0 1958466.483 0 1483147.644 1223879.218 2494047.663 1085475.31 1797616.282 4769641.595 2549023.443 337879.259 2379454.875 2827073.782 1474156.701 608178.1693 740077.0653 549028.0806 1669606.729 1291743.602 1328328.102 3688867.208 3214139.363 1109208.728 1717492.342 2489446.082 984811.8717 2454865.234 1769824.62 4283943.06 1122728.382 1611559.514 1448248.689 0 1166518.648 1091540.951 0 2320702.572 3849988.027 0 1053876.189 2781050.866 2732021.169 2510530.722 535848.8079 803927.3743 575808.324 628156.4297 1102445.224 1455127.131 456066.3316 375440.3922 1263755.284 1400833.02 1918769.706 918668.4807 1472690.468 1385201.315 1706419.258 2099772.21 2110076.869 2747135.056 556759.6439 4353783.999 3082649.606 2087232.005 780960.6718 850438.4892 2374331.53 2477489.007 483901.129 2721174.051 1480499.133 1758491.172 4601724.519 951217.9807 3187862.527 1517912.625 1547255.99 1074871.991 2541776.563 0 1165759.083 3603141.452 5477114.157 900881.4427 0 0 1483958.22 1144801.383 0 2693177.53 0 0 0 1955758.753 2474762.347 1222664.586 1303652.315 762967.6564 917845.3845 3170887.977 1709955.478 2236837.52 2374050.152 0 1271355.153 1557433.825 2449414.728 1006539.175 915710.7609 1080004.171 1318106.027 2893249.671 2081765.192 880992.5463 3796698.499 1007043.74 1166317.022 2812012.974 564543.4757 - - - - - 327.9575 49.4 4 327.9806_60.3 0 0 0 0 1664749.542 834270.9101 516223.2942 390623.1566 806768.0587 3886846.291 1273359.834 421906.5997 2130782.256 1024935.227 1045712.309 3619077.772 576967.457 730804.791 2810042.13 3235876.17 2781593.842 855111.2339 622943.5752 508630.6349 907692.9918 752024.8488 954472.4714 6696045.939 615844.137 3866656.28 2948497.492 667939.0267 889365.2656 638315.4401 1712873.828 301155.5069 456155.4335 882457.5713 987650.253 672425.9526 662986.8906 672037.8442 742005.3569 533989.0718 925288.3944 1003775.811 0 0 0 0 1425213.074 3016971.45 1027906.817 1004006.005 857939.5378 3653563.495 565036.7302 793197.5176 860733.7722 3797412.633 3728434.914 3011655.054 1518282.575 1273534.167 1058849.548 729826.6458 807883.8284 4988264.688 0 471019.9705 1045195.594 1273316.829 748074.2671 647636.8409 596361.8001 2362048.685 1164053.233 1273892.136 719727.6098 687128.4745 535255.4009 1300857.257 1864192.337 957295.0671 856691.4411 405769.7624 817031.2106 1071015.694 1690801.981 2812037.886 1016926.443 993203.8161 1251313.731 1069463.164 0 0 0 0 0 2078809.82 939351.8111 857367.7802 666854.7916 840057.4331 914885.5627 949221.2389 883220.465 994740.1584 2632942.977 6057905.798 1381259.953 3205003.565 4905498.411 1714660.221 1434020.67 901636.9158 981668.7693 2035343.615 3362810.945 867038.4764 873591.5454 891322.001 860124.2547 1071604.409 837765.1865 800015.152 908042.4001 1205490.198 2205534.047 695861.4142 1515677.516 1221629.239 1521886.611 1253802.293 969903.3868 1152638.901 710531.6366 969414.1711 1004176.203 1360970.974 1019921.294 1014062.029 0 0 169228.9699 412555.4808 623394 0 771334.1179 850205.5163 805429.3821 911441.186 1244902.517 720617.7151 956841.7402 1015686.724 821866.4317 894879.1042 1708825.639 1799652.199 1045544.481 1369408.719 2765878.41 872967.8153 9616946.185 1139427.907 884412.7165 774865.1678 876507.2666 921739.7932 1195750.253 2628234.181 603173.6121 910540.5088 2784903.331 1290041.887 1004956.928 876968.354 1140179.212 1023557.827 955030.9961 963637.4669 997257.559 3651841.807 984987.346 963184.5338 981609.7448 0 0 0 4219122.145 - - - - - 327.9806 60.3 4 328.0114_195.8 400881.6128 1042370.014 505689.7491 683410.0236 1697710.655 1611748.591 2248516.422 1206901.84 1524350.144 1919680.1 2082744.921 1508028.639 765272.2579 4169005.367 3598958.857 4965853.214 2005963.883 2429734.703 2131134.631 2048471.705 0 2268806.982 1595512.468 2150942.974 2318376.384 743052.1123 1982977.811 3533529.09 2155246.716 1974623.595 2449199.171 0 972376.3935 2227352.217 1913773.534 1651358.431 0 2932861.384 2197424.174 2183838.171 3059708.632 2097978.422 3941772.072 1952939.886 1421619.123 2442287.822 2091024.561 0 3397167.929 3548596.143 1034071.307 1332651.73 3132889.64 2987847.046 0 0 547771.9942 0 0 0 0 2886228.594 3204979.196 2737877.282 0 1089837.451 822379.4734 1461065.015 0 1207061.215 2580198.934 2231534.162 0 0 1608852.231 2167326.991 1364304.303 1920037.96 2783295.737 1485936.113 3506291.746 3404364.053 1137673.16 0 2062504.016 1751139.114 1021154.297 1465317.825 2730336.345 981803.7917 1939424.564 1238923.233 1204472.005 1490059.207 0 770618.6763 3905194.167 2035962.928 2829049.095 1400040.714 747967.3851 750757.5126 2113224.033 2003612.482 2012508.428 1333120.629 1551072.197 1715553.16 1198666.851 4094543.938 2836309.355 2560746.462 1308034.337 1497427.302 2028813.469 1769609.222 1678092.622 2263855.579 616557.0837 2052481.788 1310927.481 1597508.339 1217565.57 2458229.567 1249696.357 1599432.11 2721284.951 3744191.134 1977563.407 3774496.225 2071167.886 0 1263330.009 2036433.389 1761628.744 1193077.014 2201987.64 1247072.284 2113378.259 1046945.548 1410550.035 588465.0491 1966536.16 6315352.128 3737383.367 1430801.871 2327462.026 3291616.596 2112421.092 1604547.395 1565590.574 2025676.336 989668.939 1008172.158 1748559.597 1045763.911 3638600.305 2179797.707 2307685.77 1451586.785 670888.1647 811446.03 1181310.614 1636826.794 1383647.945 1251519.436 2204156.095 784736.003 1166512.389 3669446.365 3118552.769 3954760.71 1489913.781 1438631.185 953528.5954 1479848.619 1085227.405 2430262.483 1525110.39 1887027.525 1359380.584 2423463.244 2980116.131 3508060.415 3708119.063 2461784.217 1534963.714 3822426.052 2763380.658 661180.919 2222005.727 C07637 Diloxanide furoate M+H Unique InChIKey=BDYYDXJSHYEDGB-UHFFFAOYSA-N 328.0114 195.8 3 328.0163_198.9 0 0 0 0 0 0 0 0 440472.3804 495060.0986 405820.7165 0 170115.8277 0 171445.9089 793466.3658 454847.1462 268557.163 0 172398.7217 717038.7805 902622.0241 372837.5052 344892.7798 0 661293.8751 168370.4052 262201.2868 243107.6172 271384.286 397906.8159 265858.9277 386332.3078 437831.6665 521856.2074 0 338946.6412 311425.8277 191499.973 609247.9799 411683.9517 643056.4349 483021.1334 862873.5288 1179994.055 976496.0843 0 0 0 0 0 0 142433.1054 142290.4431 355853.0618 232395.0505 415685.345 142402.5856 361746.931 237143.8359 243628.2276 243420.2672 606748.4871 0 431064.7191 0 0 231988.593 0 223519.2317 262219.751 427281.4475 140392.3011 234734.9014 567491.5139 589660.7142 343413.2881 228462.7287 544888.8851 579597.6991 876253.1798 321324.5275 473299.8564 622172.5762 640187.7723 0 457117.031 397501.9352 491252.1202 1030295.101 563888.2854 653810.0106 953044.5322 1122708.566 0 0 0 0 0 0 184913.1369 296425.6632 328625.7256 0 265704.1028 0 407452.3612 227252.741 621457.6615 290450.2188 352912.6895 269111.7713 697192.6998 728681.804 246918.0722 373811.7898 283292.9429 857335.3353 872320.023 776602.5718 152066.3814 99304.71155 631964.8078 405171.3533 316420.6057 687375.8985 460819.4974 513918.6602 867663.4284 485180.831 1251743.358 480866.9838 493464.3635 174500.7716 397602.4168 435543.2952 445349.3857 317961.7562 721489.7683 823822.4859 1008640.909 772558.1127 0 0 0 0 0 0 0 0 376501.1933 0 0 41053.76794 551789.0195 779343.498 422198.2895 444588.8759 172198.5637 596094.2655 930083.8708 869671.3317 405771.3951 408212.5223 331208.0459 642231.1227 475000.1238 0 0 785902.334 806214.7462 850701.6455 97465.57728 857443.0772 1128120.053 632125.4544 863760.4157 488267.4065 498338.2049 648625.2692 957976.7123 479353.2043 327706.4502 300302.7295 601065.8152 610466.0753 792247.7099 0 0 0 0 C07637 Diloxanide furoate M+H Unique InChIKey=BDYYDXJSHYEDGB-UHFFFAOYSA-N 328.0163 198.9 3 328.0186_76.7 1198634.698 1266711.558 569195.1112 545624.8482 1132228.05 1372620.307 560726.6961 1435391.956 518632.2866 423360.2282 498158.8764 200573.0914 178600.7198 587908.2482 967115.2753 279673.1514 525415.479 825953.133 737112.5534 550555.3189 664106.2454 1102938.946 274234.7259 1066456.601 993877.398 1041743.866 333158.8482 1303612.138 354744.3691 524667.704 197331.596 581630.9638 350806.6106 555012.6309 327793.4263 0 303071.4807 362985.5862 356827.359 282505.622 342663.9824 661609.4548 879512.5157 636709.435 1173304.161 980268.371 431168.1998 455498.007 954823.8947 0 330837.571 667876.2541 321397.244 312777.2713 453355.1706 545108.2338 507194.0472 715758.4957 707620.9187 272985.2424 388021.3297 730806.2444 532886.7057 338894.1755 525887.4329 487461.4627 426400.7172 493229.5788 1371333.496 454104.5568 553739.4614 375765.4117 341229.5591 391002.3046 441995.8899 908900.9713 661786.7492 417930.184 591901.8803 843118.4991 907242.4425 869075.9594 819699.3224 688436.3835 401485.2694 419871.6475 905108.0832 546945.5898 753084.3032 810578.5084 1131633.726 886578.6746 792336.8803 601125.5512 904304.6112 2336981.159 0 136278.5457 0 237778.1497 319097.2692 338494.6997 713620.7525 573047.0327 408668.3963 689490.781 658381.3985 752244.1754 792831.8275 310737.0883 346696.9867 552203.6075 990458.0083 1311833.472 697314.5503 744518.0652 565529.0716 342654.8306 576105.1139 707750.8761 286077.8335 322782.2927 636535.3646 558781.3334 923374.4706 756979.5678 1202307.831 845548.0862 877549.9436 460307.911 889185.6218 703475.6215 877461.908 574406.4175 777236.3262 598407.3651 746314.777 542176.0951 1118840.035 857128.1629 702422.7577 625986.0538 1227419.739 0 766943.994 259972.7757 935089.4899 426451.839 402245.4902 383220.2091 703614.9092 501282.3207 390655.5795 853764.1031 700185.8428 689249.0876 362333.9583 420943.5391 801828.0962 570568.507 776221.1935 752610.7346 713376.9007 543692.925 0 483805.8297 544537.1842 361402.001 351144.9071 864913.232 530412.2055 614482.4161 555181.3937 741378.4887 535832.1527 1623763.435 646527.6127 430785.8661 1323076.295 455396.8375 496927.8416 522448.355 983467.8282 833073.5373 787293.4228 811441.1971 715597.8257 793574.318 945979.4509 223888.8791 499865.078 C01095;C01151;C01182;C12987;C18402 D-Ribose 5-diphosphate;D-Ribose 15-bisphosphate;Ribose 15-bisphosphate;alpha-D-Ribose 15-bisphosphate;D-Ribulose 15-bisphosphate;N2-Acetyl-L-aminoadipyl-delta-phosphate;Fosthiazate M+NH4;M+NH4;M+NH4;M+2Na-H;M+2Na-H Multiple NA;InChIKey=AAAFZMYJJHWUPN-TXICZTDVSA-N;NA;NA;NA 328.0186 76.7 4;4;4;4;4 328.0485_94.4 0 0 0 0 481448.7505 0 431456.8677 0 0 847259.5479 0 0 345969.7158 0 0 3225795.182 0 0 0 0 163704.8483 540803.9468 224834.8458 0 686921.9834 558603.4348 0 1858696.248 0 0 1293631.799 215063.7758 1267818.695 201119.3539 0 0 1077243.233 0 0 622812.4884 1169448.985 0 671366.4286 272483.8024 352141.4985 0 0 0 0 0 0 0 0 0 1978621.371 0 489977.1368 895257.0614 0 0 0 0 587293.9221 0 277326.0636 184150.655 0 0 1926339.063 407598.0575 230198.121 0 865828.0801 0 581398.2052 417790.0352 1899301.505 1509855.184 0 1273563.879 0 219462.1932 338050.0585 463466.6568 0 546914.0649 0 224613.1845 522622.5773 810764.2704 1557582.754 1081452.32 615233.1147 563180.6018 0 0 0 0 0 0 305449.9682 319183.167 871758.5282 758479.0939 1647827.965 359055.9066 595333.5002 318301.6779 1050389.511 0 2158236.712 301650.0877 802634.0673 519396.3772 3030087.563 263167.9664 0 401998.8326 830822.2612 407812.1142 263808.0861 243187.8688 923497.8519 376421.3951 0 527339.7956 393423.5776 502889.647 832662.8704 3140757.975 680082.8168 345148.9528 1326317.546 339681.6402 789411.7315 482107.6179 706458.1406 502439.6561 534022.2378 543034.7699 637389.9286 568589.0914 0 0 0 0 0 0 88489.80534 1259566.216 410961.7836 1334140.462 1482316.456 776842.5946 500875.1375 403125.8813 1193688.524 2362063.553 161083.9857 345718.4418 741725.1077 793772.2004 662874.1484 889900.1538 522622.6811 819310.209 321732.7798 98135.63336 73353.06378 463994.1698 2549510.053 581761.6115 357393.8604 426496.6235 980344.7793 1045917.737 688153.3931 1119031.815 639216.6806 626270.4278 780660.0733 312873.196 619585.6931 535898.7869 566745.2473 501276.5533 395846.3688 0 0 0 500735.8031 C19092 Ethidimuron M+ACN+Na Unique NA 328.0485 94.4 4 328.1025_42.9 3546875.947 0 800847.5745 1139573.649 1055931.389 279444.9959 0 0 49297533.3 631327.724 0 2212620.145 2549622.749 0 0 0 0 0 0 3384211.214 248000.631 1828648.933 0 285522.8511 697839.7336 404270.9228 7738072.547 0 0 0 377325.6265 0 2641369.013 85151.42042 0 0 0 1766425.625 1021118.197 3524549.844 0 3191359.879 0 0 274587.0315 377177.6892 6870186.359 0 0 9598134.18 5385178.472 3924654.455 0 0 573377.0012 0 11816390.86 0 0 0 0 0 0 10130989.15 0 0 0 9292521.649 11600457.85 0 3525329.609 0 0 2806969.618 0 0 0 0 0 0 0 237125.4403 3093318.239 4142377.799 0 0 1490454.284 4420702.76 0 0 1397572.147 0 809772.3683 0 3494317.418 6560012.839 0 0 2225344.266 1572338.136 1139871.651 1170218.881 2867149.687 1745963.847 0 0 1770734.78 0 1726200.111 51559641.27 5604723.52 0 0 0 1403203.619 1185829.068 0 1368546.462 2146277.915 2474675.867 1152173.225 1202074.513 0 5404125.352 1654791.289 1677328.759 1865129.466 1868439.115 0 0 2296694.602 1245679.005 0 0 0 0 1201222.731 1113767.981 0 0 1410888.733 1309449.999 1980999.953 1770244.493 0 0 12248017.92 7235910.545 0 0 0 0 0 0 0 0 0 0 0 0 0 1160057.699 9776047.554 0 0 2335145.347 12728098.25 0 0 1732535.543 0 5009487.89 0 276239.4068 1775383.38 0 7517417.86 0 3750440.808 0 5920528.369 0 0 15102912.14 613915.1818 0 0 0 2914402.022 0 12427479.64 C09231;C10953;C19050;C20280;C20281;C20563 Perlolyrine;Metolachlor;Delachlor;1-Phenylazo-26-dihydroxynaphthalene;6-OH-Sudan I;1-(4-Hydroxyphenylazo)-2-naphthol;4-OH-Sudan I;Brevianamide F;Cyclo(L-Trp-L-Pro) M+ACN+Na;M+2Na-H;M+2Na-H;M+ACN+Na;M+ACN+Na;M+2Na-H Multiple InChIKey=KFUCYPGCMLPUMT-UHFFFAOYSA-N;NA;NA;NA;NA;NA 328.1025 42.9 4;4;4;4;4;4 328.1966_33.1 0 0 0 0 0 0 0 0 0 0 3096631.201 917023.0506 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1095023.905 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1463479.092 0 0 0 0 0 0 0 0 0 0 0 0 1357880.967 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 887141.5619 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1006090 0 702137.8116 0 0 0 0 767604.7592 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2194327.788 0 0 0 0 0 0 0 0 597222.8299 2332874.737 0 0 0 0 1273379.747 0 0 0 0 674950.9302 0 0 0 2226247.534 0 1671432.935 0 0 0 0 0 1824510.693 0 0 0 0 0 0 0 0 C18539 Sethoxydim M+H Unique NA 328.1966 33.1 3 328.2094_27.9 0 0 0 0 0 0 5865378.716 7071605.499 15373688.77 1994731.765 0 0 1022648.873 335724.1836 3106556.089 0 3047938.293 2066162.137 1898400.299 7862019.849 0 1402615.777 2012880.905 8659034.853 0 0 0 0 954457.8192 0 4951675.041 4856563.452 4224315.718 9209163.44 358845.9919 1684846.449 7410376.243 738687.2913 642607.323 1630821.349 1662445.399 2707638.469 2282475.565 13067954.71 0 0 0 0 0 0 0 0 0 0 1532342.643 0 0 766203.222 0 10509382.8 0 5363129.346 0 0 3274494.654 670911.2193 6625716.179 1650725.944 0 5424724.974 1823351.058 3466401.343 0 0 3808514.995 6071091.581 1765634.092 7193097.481 802639.1994 4476477.134 10534941.74 16898531.68 1657579.694 2854568.275 8328788.955 7490538.006 4938603.302 4880277.91 2878741.29 6753243.576 3431457.547 3720237.598 0 0 0 0 0 0 529861.0659 532850.6439 0 527321.0261 5577809.541 7082715.167 9535934.337 1944889.937 5009994.238 0 2363992.434 14159191.68 0 6149289.138 2905902.186 1698496.553 0 1917266.188 3919698.176 1214627.935 0 2860656.57 524441.861 507916.1006 9268574.746 13862176.45 772847.4245 0 0 2558465.527 10119369.8 0 1237651.466 2081761.236 1767802.791 2436544.158 10572672.27 4102864.692 697095.767 4239514.485 0 2698158.472 0 526932.1335 530514.5687 543762.889 0 0 0 0 35100.3931 44889.45244 5741809.667 7410778.66 14184627.19 5299575.934 1956699.759 8513702.381 52396.38007 0 5226483.434 6930636.362 0 6880351.25 0 0 0 0 877330.2087 41662.32534 18803.24055 4981926.771 0 0 3202156.534 2762009.933 0 0 0 0 0 0 854142.1969 0 0 0 3478650.184 19683.14696 0 0 0 3191481.408 0 C05340;C15640 beta-Alanyl-L-arginine;LG 100268 M+2ACN+H;M+H-2H2O Multiple InChIKey=DLRGFJGVZXSSTP-MDOHGIEYNA-N;NA 328.2094 27.9 4;4 328.2329_30.5 0 0 5333310.046 8805022.468 5177049.757 4832500.457 15075986.42 21385518.18 25000603.48 19351593.18 35953255.22 28865761.7 30082028.6 21290480.99 19200400.85 20200787.86 16664508.03 19958698.12 27737446.62 21502401.31 23291149.72 27127874.04 0 48315210.31 4834467.037 4891947.923 35488929.36 37289414.2 23187677.82 12690337.63 28669878.01 35207732.46 6719376.869 28731768.52 18094370.05 21166874.91 31630562.75 25985856.28 20350873.13 38454580.05 22756377.18 32178400.94 17891482.2 23328772.21 4861857.891 4723912.413 8631634.313 9659871.972 26196838.86 16080928.19 2997509.658 4220010.447 0 0 22558387.21 12741811.22 0 31048906.76 14239645.88 17486427.78 21224093.97 24816306.41 33809238.22 18084041.86 23265242.63 32787015.42 26608466.26 19142254.56 31921293.47 25269962.53 38166633.28 33254081.84 0 0 28129969.61 32136001.21 34042710.65 21240604.25 30680889.63 25688270.75 18615361.42 30553086.33 32797092.92 25706519.53 24096737.91 22422515.65 23283829.72 23718553.03 19929518.61 20960623.5 24191311.32 29038610.36 0 0 0 0 18585314.55 13734107.82 0 0 0 0 23285022.41 24399116.56 19531592.47 15881269.36 27445033.43 40461186.01 40335647.96 27540992.34 21177561.2 15331067.24 23357824.5 27708569.66 33527155.69 23654573.33 21269660.69 36908950.82 27743256.97 25197745.87 0 0 27325437.04 30255723.86 20495733.2 12102513.72 22002261.41 22877213.48 31962193.47 18918593.37 18793301.21 22337254.19 33331780 40987010.36 18182177.38 21420178.17 13323946.88 19059713.93 27106752.49 31389703.01 0 0 0 0 0 0 2261729.574 0 1466176.171 0 27590008.93 22456176.19 14986590.19 18004575.66 22895752.97 14656258.71 7062156.896 8233364.866 33258205.15 24751583.72 30859326.2 27177095.81 0 10967481.39 32638301.39 32503745.64 33878767.96 1477697.724 0 29312786.27 21180520.76 23909073.01 26246145.22 34251179.29 37291258.9 36391560.2 31833754.19 35670418.67 22514711.34 19285653.71 19302163.42 21658089.55 30542714.81 19206457.97 15009550.09 1549861.831 0 0 0 0 0 - - - - - 328.2329 30.5 4 328.248_22.3 16665607.05 30112124.34 19041398.28 21938880.69 176669.957 387112.1701 10047763.74 15339512.57 17514439.87 0 0 0 0 0 0 0 0 13868824.85 0 0 0 0 0 0 207498.2903 207157.9149 0 0 0 5219693.924 0 0 0 21944167.67 12898518.23 13052805.88 0 18250831.26 0 30465004.71 0 0 0 0 228438.1361 226654.7009 16356874.91 14951647.39 25115981.98 17667646.62 15350281.78 14504571.39 0 0 0 0 0 0 11703297.83 0 19733383.83 22691094.68 0 19198074.77 0 0 0 0 0 23305488.96 0 0 0 0 26741726.97 0 0 19514819.45 26242808.36 24344849.74 0 0 0 0 0 20714318.15 21083489.03 0 0 0 21946510.06 0 0 0 14420513.1 13568991.34 16824413.25 11443585.61 11808142.4 11290902.9 0 0 20939113.37 0 18145241.01 0 26505928.53 0 0 0 0 14380333.5 0 0 0 0 0 0 26975731.32 23276834.31 0 0 23822546.65 28066577.6 0 10954397.53 21020783.45 0 29238429.38 0 18583373.82 0 0 39225387.19 17843965.41 19853926.82 13476514.02 0 0 0 0 0 8919570.968 9133205.719 13179420.27 16826433.32 12870160.18 12771866.37 1451170.029 1459215.303 27714402.67 22469439.52 14309870.79 19478538.35 0 14333179.88 7565937.761 6556737.727 0 25069095.4 0 0 0 13771142.93 35659368.93 33105342.78 0 1495679.417 1464531.379 0 0 0 0 0 0 0 0 0 18442321.85 20092596.82 0 12259794.44 0 0 0 1456037.969 1452324.565 14292885.93 13373364.17 19195499.93 18425501.78 - - - - - 328.248 22.3 4 328.3208_11.6 9251121.189 0 0 0 1257201.414 1171406.538 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4368835.069 0 1247338.479 0 0 0 0 0 0 0 2877365.431 0 0 0 0 0 0 0 0 0 0 0 836285.5708 489153.1834 0 0 0 0 0 0 344533.273 373815.2076 0 0 0 0 0 2386310.269 0 0 0 162106.4624 223546.3898 27972918.03 0 0 0 0 0 0 90527.2958 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240605.6572 0 0 0 0 0 0 1389281.548 1257456.3 0 126425.2853 812231.6783 114190.1216 0 117783.2829 196102.7997 59718.32212 170902.4401 0 129792.6408 72087.21544 2522292.93 114323.8512 115210.9974 131485.0878 134795.4439 0 2164711.629 1803809.742 0 0 0 0 0 201063.9493 0 5654573.762 0 5063844.011 0 0 0 0 87963.77082 12871.30306 38626.31171 107634.4473 1851870.558 2203705.139 0 0 0 0 0 0 301817.9926 371200.5087 0 215530.7589 209915.5692 210150.0372 214308.8336 224359.7895 0 0 218537.7579 0 211590.9351 212321.5225 0 0 0 0 0 266816.5603 369820.6185 194891.377 468093.5232 214475.4759 207528.5645 177995.691 0 0 0 203994.3668 236811.209 0 207856.8905 0 213156.3277 282640.3167 199885.687 337291.3714 311404.2627 190928.1772 0 0 2084980.939 C13914 NN-Dimethylsphing-4-enine M+H Unique InChIKey=YRXOQXUDKDCXME-YIVRLKKSSA-N 328.3208 11.6 3 328.7313_105.5 0 0 0 0 0 0 213117.078 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351028.5438 0 407219.3478 316761.7285 0 0 0 951504.2473 0 0 163964.856 259771.392 533817.5457 321632.6117 213007.6866 0 0 328731.1686 0 430710.8619 791177.7304 225431.4692 0 285219.3696 592382.3839 0 0 291880.2984 166906.7457 0 0 0 0 0 168626.0092 0 0 0 0 0 0 0 0 0 0 0 0 390081.0884 380644.2305 0 91103.72383 0 102529.3461 0 0 0 0 0 0 0 0 0 0 0 0 0 0 466637.9895 434946.4562 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 391020.4978 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289264.244 0 0 0 0 218730.2581 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 328.7313 105.5 4 328.7551_56.4 10702401.42 38131704.49 23613385.1 24237416.78 14930826.96 14151878.26 12116392.59 14336161.59 12899310.79 14651236.68 15701297.58 14462444.06 12132250.57 12986280.87 14264706.4 16441416.94 16183192.03 13421084.68 15553586.83 11196002.76 13408690.85 18590521.24 11981310.5 14101593.23 17241961.63 15797947.43 11787056.33 13258012.87 15892544.9 16295819.52 13408478.8 9214312.103 12033005.33 14284090.72 18145051.97 10735816.52 10375652.87 14814939.69 13466754.88 14791044.08 14755523.83 16897665.63 17360792.59 15452066.75 15639600.7 16575558.92 30462304.95 30467560.39 36000141.95 33334209.49 26695640.19 28522515.57 10913164.5 10583513.31 14385617.25 14311270.09 15059480.53 15977238.22 16341267.64 10729789.65 15905777.66 16921880.61 12806775.36 15422648.39 14047648.6 15213474.99 12209314.22 15917509.83 15382985.4 15087092.06 16800064.94 17009706.96 10947912.21 10597360.35 13940469.1 16555085.18 19369855.08 11543716.58 13136987.44 14592771.28 14921976.51 14106381.07 9676296.408 16243533.03 14346968.39 14502393.4 15962736.4 14891169.6 14345566.17 14208425.14 14483185.12 14156013.83 14874462.26 14323089.26 25750323.59 29239009.79 34635948.69 28478371.51 29024125.75 27620563.87 10924394.34 10291270.47 13345433.83 14738785.62 14355668.46 14732347.16 5597076.708 18724685.87 14871493.43 10960959.56 19675077.64 12153759.4 16776999.81 13177774.8 16109827.04 18861294.43 15974992.18 15205390.78 16968119.08 16084084.27 10496683.55 10326594.91 12774954.13 11756220.26 17566408.25 14026186.81 15978750.43 18120789.88 20781749.01 16631206.88 19384050.47 13669897.34 18121392.32 12362075.03 15254435.63 15088199.23 14555841.84 14764779.38 17481085.82 16522086.52 11532987.95 11579341.52 25262800.78 26771750.75 33454108.38 32064899.14 25408266.74 27730008.37 10622610.5 11320252.45 14599344.89 11836480.7 16325711.53 14429027.17 13713259.49 15302478.83 14892169.57 18002785.43 16030827.99 14045207.18 13552182.84 17211691.22 15837992.12 12962946.69 13863119.5 15152765.41 14581894.32 10169872.81 10511895.9 16706645.81 18161767.85 11577603 13555986.96 12310806.72 14819973.18 19161315.62 12101824.99 14107825.7 30147586.31 12896261.55 12886427.06 12098116.76 10617919.81 16173859.07 15882328.5 12747812.36 13092519.94 30102478.7 26840575.9 29807899.73 13457304.83 - - - - - 328.7551 56.4 4 328.7639_50.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1985865.663 2052321.113 0 0 0 2458427.789 0 0 0 0 0 2855223.448 0 0 0 0 0 0 0 2702040.868 0 0 0 0 0 0 0 0 0 0 0 2685284.601 2712475.598 2670913.137 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8097977.327 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2054384.458 0 0 0 5846489.227 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 328.7639 50.2 4 328.8022_55.6 6242696.053 0 6094590.332 6396041.918 9580050.219 9654852.897 8791364.77 10085990.24 9323191.027 10934474.5 10487315.77 10578375.77 9956131.135 9956336.082 10201779.33 10772993.95 8830371.226 8351620.547 9934963.802 10560866.79 10027257.1 10837734.96 7803246.543 10962260.03 8725117.505 9031245.254 10152426.21 8567631.467 11143995.73 10962248.14 10917988.45 14033574.82 10551872.89 11360621.19 11938832.3 9496589.806 9125009.6 10058119.85 10307194.36 10172356.63 10583547 10633044.58 11810927.86 11730937.1 9322021.233 10546423.29 0 0 5549909.89 5516796.63 5847228.787 0 8364165.102 8342521.252 10459909.63 9923960.072 10478776.76 9902148.157 10056381.73 10210688.72 10528783.23 11259530.92 13835464.49 14338911.22 9851170.526 9820703.437 9946648.848 10392055.21 9466099.148 10472988.78 9936628.276 10277730.99 7478798.997 7565274.532 10478005.33 10841979.5 10460467.07 9318840.799 10833619.75 10400078.14 10651280.7 10677622.71 10478961.52 10328649.12 10836769.84 10028748.78 10261975.68 10438270.66 10571295.33 10211811.58 10635166.64 10153319.05 9069425.37 8807552.253 5238854.342 0 4559020.952 4751722.299 4583794.424 5369194.476 7187037.17 6960549.861 11719281.5 10996720.72 10525792.62 10956077.99 9807959.206 12022920.44 11548731.16 7855914.703 9473222.616 9252261.42 11861640.28 10563607.68 9481718.914 9992729.104 10698926.2 11395614.29 10992068.64 10665987.33 7322735.978 7480163.152 10285557.79 10497749.55 10838731.51 10683602.54 10852051.47 10730034.36 11009853.68 10933208.41 10397627.13 9844938.048 11440272.82 10035021.5 10638119.69 10364409.87 10164755.78 10320980.8 11642596.3 10224519.11 9165574.871 9230939.258 5571891.764 5396214.513 0 5464737.362 6068139.675 5758722.323 8118275.467 7853628.374 11855330.9 10062004.29 9771874.041 9864744.541 10937137.32 10085510.15 10348167.61 10352601.53 9095762.884 11053782.64 11704376.38 11906580.22 8824421.907 10341910.23 8992981.925 10486811.24 10782709.94 7522680.059 8117265.748 11189711.3 11019921.93 10327886.89 8144977.684 10123076.35 11286424 12261386.95 11515068.64 9376974.576 13964463.47 10584206.46 10000028.03 10839845.23 11507491.98 10930225.52 11272637.76 9589463.022 9497809.528 5876454.797 6294669.964 5333030.713 10185148.88 - - - - - 328.8022 55.6 4 328.9161_67.5 8089293.424 5395347.832 5398887.212 4762155.72 987835.5461 1178383.308 0 1680902.796 4005007.425 1769149.602 1634862.018 1496027.473 3360796.541 1367859.487 1808133.094 761340.7229 1110905.199 1200487.589 1819312.497 778086.0391 976976.2485 1153774.598 1345644.049 2412004.692 1066507.374 1726420.624 1755395.453 990681.0288 1458981.461 0 1622712.927 1196258.733 2907712.789 2729543.383 2276264.051 3598738.138 0 0 852987.7502 2155236.299 1344798.256 828334.6194 0 841277.8184 1355010.92 1839200.139 4763582.883 4172237.64 5304630.913 5906284.708 5939560.014 5564781.703 766797.874 1918154.857 953366.0867 0 2543482.935 2129999.203 2176404.922 0 0 0 3966818.421 1723739.661 0 1060596.182 3074129.267 1833087.475 1734007.092 928413.322 3136096.579 1741619.874 1210853.002 1890402.134 2587928.353 3438016.528 3198498.719 3070262.605 0 0 1826867.517 0 0 1438260.592 974983.3397 861123.5021 2408947.879 1620842.428 0 1054380.902 0 2378746.637 1111994.16 1883057.403 4184932.263 3850984.797 4396134.55 4814182.391 5152349.985 3596160.013 1296444.746 456901.4274 623021.2749 1396031.758 4196942.192 3551578.54 3676724.349 0 0 3558770.606 1603674.21 0 632790.4573 1939380.021 2690305.513 0 0 0 1628924.653 0 1026465.758 2060492.588 1878978.709 2592110.462 1764073.229 1427658.71 0 1452611.672 5204192.459 5413961.827 2503153.792 1817614.16 2273296.698 2789068.219 4098072.106 0 0 1531184.045 0 947109.6444 1372142.52 2552861.925 3044163.825 3056664.964 3475238.608 3058641.425 3995695.912 3434640.059 1256694.047 1315633.037 3772484.595 0 2034003.41 1112597.688 2059612.021 0 2964707.318 0 2939839.155 2271829.49 2426284.513 1033608.751 0 1125509.164 0 4453973.781 0 1203847.667 2001998.894 0 1560093.084 839897.4274 3274385.77 1472404.505 2474842.6 1849795.929 0 2994316.388 2963579.912 0 4148893.061 1603339.889 1314251.684 2476456.084 1824976.057 1884105.242 2494478.905 2844807.506 3128403.764 3179733.241 10153701.79 - - - - - 328.9161 67.5 4 328.9357_14.8 0 65723.03767 52866.92306 67014.42896 94260.36672 129391.2882 0 105835.4889 108766.5118 149359.7282 174763.8614 144372.1526 191802.9714 134237.3911 150146.6546 189731.9087 231288.1063 208571.7114 220412.3668 181035.5733 204244.3414 191619.1779 194140.051 146140.4396 182247.6432 178727.5137 216712.3132 185906.1015 236067.2214 220900.387 148639.5478 175210.2862 186311.8983 159018.0774 177270.2246 134579.3438 210947.7263 155300.1281 182487.5421 203580.7501 176984.861 198626.5475 229296.365 276513.403 311653.0304 246147.5703 236495.7505 0 129016.2043 191373.9188 211052.0027 177337.5522 166083.7415 147211.9809 170174.6056 193554.9724 201510.819 220608.2297 161867.9019 166543.605 191775.9233 193735.0297 178150.8186 421380.1835 123725.6164 91346.32069 156309.5017 168885.2752 196732.3583 160781.7724 160881.7528 154564.9365 213826.1112 153434.6027 145210.7532 114241.5975 170951.1894 156939.7021 136790.6458 0 156705.7203 127837.7727 145232.5082 144904.5633 150238.0077 129966.8688 129845.7121 155772.2228 172697.9532 182836.4734 127121.2466 155772.1071 183798.3217 184882.8312 179418.6254 154216.6252 145151.737 229087.7779 207094.0145 160189.2725 85215.99572 196905.4179 107911.2496 248701.9092 163303.5163 132419.2533 133140.2768 75588.97365 192537.4509 0 179338.0081 202390.3767 155274.1685 175657.7311 196899.2607 130971.6862 192285.4324 160207.9562 159422.3889 139815.901 193876.5248 94287.38811 151567.1397 131975.5139 169931.1572 225537.8626 216574.3265 212930.1431 191940.2074 242127.3471 141012.9358 246707.205 193434.2716 189808.1351 128675.2816 169588.48 234652.1427 144935.2525 186023.8235 287813.1858 146334.8363 165546.2051 163009.2471 175646.2661 191386.4886 197429.386 177674.9321 145208.7357 124973.6731 165407.2147 138706.5299 169160.9842 54001.92929 161710.114 128896.0143 169352.869 122540.143 79793.94083 133166.2588 298464.1032 188263.0296 110198.8996 213449.0796 144218.4665 219806.0269 85764.24911 127887.0946 186274.6006 121572.8283 132070.9013 206390.2284 214575.9995 238540.8012 205823.8992 267603.6421 208075.587 152968.7736 197061.0389 430622.5403 151966.3098 210395.0621 145984.883 172551.4278 203644.6613 242542.2276 220736.3993 174463.1028 128120.2257 131645.5267 177060.542 184232.3721 - - - - - 328.9357 14.8 4 328.9357_69.8 0 1071710.613 0 0 699529.3717 911385.6949 307776.6719 1558833.985 1005861.035 866639.6531 1951162.501 1564649.071 1288473.817 1000195.838 2251086.099 3221537.548 4723220.236 2035798.334 2313001.648 2197578.668 3189008.65 2249533.14 817442.1199 1203339.115 1260155.272 964082.4631 788156.7298 2306025.489 1752061.666 1072717.218 1479792.265 222293.2762 1840682.445 2195497.377 1759988.936 0 1039433.724 1326699.376 153650.1456 298896.1438 847633.1406 1464833.486 2892031.355 2445855.869 690426.4408 870374.5923 5062311.924 0 1709231.865 3831311.21 588510.221 2877159.798 870215.6155 982008.8386 2106510.81 5212990.463 3375298.056 1958259.105 562877.0182 2705328.131 1246336.775 977590.2836 1216927.176 795876.9859 1035651.591 767648.5801 1192393.658 2246830.102 687477.8363 583650.8012 634961.3382 782817.2109 686049.8667 641340.5932 723553.9955 2126192.564 1698451.946 711266.9723 949012.8787 0 797930.4521 938822.5525 1331406.117 898867.7738 2361130.265 1705705.726 695058.5491 2184783.674 799030.5877 643407.569 685786.4286 2645963.593 945361.6716 471374.158 0 3185761.997 2048109.06 1526983.276 2088477.291 838740.7743 592855.3066 656845.2723 1872317.945 1711041.044 1167460.314 713496.818 716626.8098 571427.3817 0 1734050.004 3087960.659 3303604.49 858961.5262 3199382.519 1015460.406 1683388.052 2334667.071 614211.1277 997924.1065 1691992.265 543989.282 443256.9711 1239039.928 1644331.568 5505406.106 3640234.171 727548.0001 1375615.839 2220562.888 4340231.316 932323.4413 1402634.658 1322658.059 555435.3548 1614852.133 1144834.726 626318.9102 800890.186 1139658.572 0 1050962.791 658468.1784 527742.3365 1120234.228 1272300.561 658538.7454 537873.4042 1491692.069 435200.5882 558375.9435 2164754.444 900487.7787 1321364.736 686389.0806 1162321.403 791619.3835 456901.61 1395938.589 4287181.642 885279.2411 658634.4952 1766785.44 2949445.465 1316344.708 1644974.118 2029806.684 3075556.881 620313.6312 668225.5736 992007.7476 5194240.179 1295060.479 1280042.234 3057940.919 2302724.762 2102173.462 2624466.418 800624.2957 736855.6937 2094616.063 1362021.414 1224714.506 763690.1954 894076.1589 714620.4038 934366.7343 706624.0836 680756.736 534040.5937 1490831.93 2551076.162 - - - - - 328.9357 69.8 4 328.9839_59.2 12139082.76 5578585.301 5198200.907 5182062.062 23850101.9 22671801.35 14729333.43 15544697.56 16185313.21 15577512.14 15697532.35 11849684.08 14705110.78 18352417.82 15974543.2 18926460.29 17808146.11 17657353.28 16555554.57 15127351.96 14871279.42 21451237.47 16143962.23 17359786.49 23475357.99 23731397.72 16159673.81 13100245.18 18449673.84 17593463.68 18215315.89 17076969.14 19850440.53 20429082.8 19452781.66 15227916.19 16594103.72 19321511.55 16849908.38 18246016.58 19466509.98 22786085.56 19733307.88 18611930.91 23344612.11 25411767.34 4811278.055 4907301.19 3897978.883 1767025.959 6867019.586 6808157.633 19991279.76 19366138.57 17062041.08 14112568.27 14005282.75 16176069.35 17668599.49 11046641.42 16147593.38 18413452.05 21041578.91 20776277.81 17359935.12 16477375.25 14120199.54 15741019 13798285.5 14658869.92 19377883.89 21503808.3 19174016.12 19049933.31 16510159.35 19968438.42 20863951.01 14788796.86 17787878.14 17035240.21 15938801.49 18979634.24 18243229.68 18874641.06 20514202.38 15111333.54 16154167.19 19929683.57 19674775.04 21418743.97 21066022.89 19905810.6 24620602.24 24883493.98 5850184.654 6662783.644 1395064.062 2478872.408 5407869.68 5480357.266 16956477.37 16519746.75 15094080.16 17226862.31 17823259.24 20742004.92 17131853.45 21969464.59 19854088.9 8234144.046 22117623.62 13645732.99 21765937.53 15309070.92 16714472.09 18597052.09 17796764.85 16496508.73 16696186.79 16775832.04 16913325.34 16978268.3 17285457.07 20674948.69 16376366.12 16889230.79 17613839.96 21176110.51 18606956.81 15301340.14 19488314.77 18371698.54 19522358.31 20734182.11 19830847.4 18817206.12 16614951.87 20816436.01 19476227.76 24308291.46 21543123.25 20713661.51 5107467.302 5347713.486 2257390.87 3448375.75 4301044.637 4538282.167 16526016.31 16842444.43 19778129.74 16954051.65 15909335.8 16340328.02 18173346.65 20293085.28 19211709.55 18869312.51 14924758.39 14880712.35 23170938.69 19673831.72 17980529.14 18897397.81 15792322.36 18832807.83 19440760.48 15808227.14 15800359.5 22373564.59 20009270.96 18143549.17 15953239.05 15370248.5 19875770.15 22380952.35 20912655.57 17102408.42 24475969.62 18402309.17 17309812.22 19731481.4 20480894.72 16505470.14 19843910.04 19475907.25 19262632.94 4717877.972 4649250.816 3330803.566 12224110.6 C11122 DTP;(24-Dichlorophenyl)(5-hydroxy-13-dimethyl-1H-pyrazol-4-yl)methanone;4-(24-Dichlorobenzoyl)-13-dimethyl-5-hydroxypyrazole M+2Na-H Unique NA 328.9839 59.2 4 328.9909_65.5 504018.5305 175468.532 0 1400300.453 1088449.339 1047873.438 0 731436.835 0 2837324.847 0 0 877306.5841 924905.7335 0 995617.345 631367.491 655268.1949 0 0 923843.7783 996997.7552 733644.9649 1640282.596 946173.1306 1206422.169 754315.8511 1353934.857 554773.2792 913393.1914 0 1579142.399 877453.1787 848297.4413 783019.6982 2119263.882 0 828295.4422 3584791.707 853923.6986 0 1502591.218 0 758750.0076 1070551.643 1796484.367 0 0 294783.742 323127.8324 101721.5411 0 1033727.249 872136.7171 939077.8156 0 0 0 716966.1457 0 900149.0508 1006998.23 0 809736.1223 714703.9384 898361.8943 1874828.889 1828137.997 3038633.154 955236.5301 684727.4685 1213468.788 790449.7781 831811.5907 707165.7877 1500944.828 1165703.739 699148.5639 1003355.327 0 414772.8446 1144359.052 1080666.675 866322.6368 902393.0521 2479254.232 2391347.175 945694.8673 2154038.959 1426836.05 0 924433.3786 1724124.303 1372645.536 82606.24906 252056.9248 391093.127 380589.259 437062.7825 421101.9751 856401.3289 932215.4975 0 1513855.588 857122.3654 999340.2265 1260065.749 1359287.768 0 0 882345.308 0 0 917337.7449 990684.6219 802899.2891 1010625.131 856302.9906 1019164.229 0 793186.7978 691959.0103 1314136.484 1126209.311 707861.3147 1034462.67 1653401.313 1088272.392 773521.4696 0 728561.3619 1343156.619 2396717.249 1129072.123 0 0 0 1135240.101 898000.4333 969659.5583 1370330.66 729424.9056 461977.3762 474721.0208 520730.6817 309149.2037 272100.947 258258.5264 632508.4678 620584.8451 854478.3896 703557.9257 0 1734473.667 1231368.533 1090799.298 834916.8579 0 2188294.904 1153150.64 911719.814 1099029.389 0 1252273.332 2490021.811 0 1706435.001 578030.3151 591311.3217 1143345.26 1951082.827 3254443.446 0 0 2910673.29 1801181.306 1434986.262 702417.3612 0 0 1546540.419 1670451.476 1181144.241 1855203.74 755575.5937 1015772.886 863020.4973 312965.8054 350923.6904 351079.6991 0 - - - - - 328.9909 65.5 4 328.9996_64.1 17262714.79 3776100.446 10398833 10389207.19 18779877.11 18447780.25 17235052.17 19030647.39 20692013.86 34202153.12 33872297.24 33475710.41 18740519.39 26500202.36 16348284.3 27639210.45 14473730.74 13659293.68 27009955.12 24914975.67 29218687.94 28740784.67 11613707.27 22425856.3 16586745.21 18295132.32 14752600.56 34765340.35 27816312.9 24696058.16 21570569.83 24871351.5 17476452.96 14751884.07 25324256.04 28494720.75 29787382.36 22001929.03 19534659.89 21260213.23 21160857.6 22293672.11 32870673.84 31731479.77 18393812.59 18811676.23 9178151.116 10568188.78 3395835.498 4640101.223 7648669.938 8497821.037 10005027.1 10936859.1 22267038.34 21870073.94 23437333.27 21312482.27 22109264.86 35676987.07 20970448.59 20442968.18 27498625.94 30180978.18 27209552.55 17393418.69 25022377.25 28127387.69 28875339.26 25934598.64 19105773.29 20599408.4 9307105.857 9820759.4 25430258.83 33353627.97 17079829.78 21775416.15 23112227.92 23071222 25032844.12 25363655.92 28497358.42 26828483.78 21400243.32 29395745.44 26526800.83 20603198.43 23539821.05 29044016.03 18460561.66 22592330.95 16619426.22 16099049.31 7832808.549 7804003.916 3958857.258 5319052.637 10243871.78 10231650.01 10761754.72 11550484.17 31041296.93 19281263.89 18558628.97 18971615.59 23924270.92 21137879.51 26878522.12 17769858.61 5630870.485 25369489.68 27054595.88 31302645.14 19989836.18 21815903.92 19911091.01 29893803.59 27938116.07 29450429.51 9995591.29 9868676.005 26575749.79 18344501.81 23115509.06 27991034.84 22867057.68 19178311.55 30752433.04 28042202.13 28709363.72 21400943.2 23283873.01 20101097.76 32566435.17 25229342.33 29363413.4 23479896.04 32554868.82 17266756.24 16683350.7 16706241.47 9091857.645 9216216.743 4910390.387 4102467.766 10320068.54 10380053.09 10201771.71 10688107.11 25964504.3 16792345.24 17303731.92 17669739.15 25306942.65 21905196.9 17804833.29 17853097.65 22405652.99 26358469.86 26696358.4 36978433.99 26129294.57 20491628.92 24516429.41 21487504.77 21825719.96 10334407.12 9589804.786 22594174.36 23221467.12 28938621.56 13023654.5 33115217.28 31906932.42 31393395.18 25379589.67 21482140.74 26856357.93 27090504.54 29916394.57 23586673.6 22463446.19 32277759.5 26021261.44 17292093.66 18225079.66 11031318.54 10994129.79 4959624.66 19372261.29 C13127 Bropirimine M+ACN+Na Unique NA 328.9996 64.1 4 329.005_197.2 24669860.15 0 16239227.69 0 0 0 0 37226758.61 25312803.92 15918287.75 34037008.29 0 29077732.06 23814813.78 0 0 0 43487712.44 26780964.43 14059566.77 0 28687645.64 27264660.17 21074285.4 0 0 40199694.74 0 0 0 0 38910129.23 32174346 17211124.39 8663128.275 16826007.93 32349348.67 21645941.93 43021571.53 0 38650025.85 40557833.41 26045120.23 0 22531457.25 30977721.1 0 0 18427978.47 0 0 17364164.8 33069030.53 37255005.65 0 61170844.23 44645894.46 36010791.67 24660342.26 18201032.96 17892313.07 0 0 32387711.17 16405883.47 24912583.76 20941107.4 0 27372139.62 0 0 0 0 8970585.953 0 0 39734680.9 36026748.09 39296906.81 42281830.72 0 30184520.01 37384438.1 14981587.36 0 41434568.36 0 0 21533081.75 0 23208912.38 19361575.72 0 0 0 34127834.43 0 15862799.38 22126108.47 3700432.948 18166026.4 4297053.314 5145696.281 14418507.67 3207228.654 23248450.1 20113258.76 20870708.2 3691732.028 30479956.21 23847924.08 16318209.35 21310810.09 22718391.26 34852824.17 21435136.14 2871932.06 3160459.961 5381006.422 8131967.318 14715985.08 26154324.41 14262190.03 23914067.87 3518772.869 15795735.51 13715302.63 34997941.96 33865906.58 46149164.29 18922707.95 17764688.64 10035323.86 41267221.14 0 28446462.09 20990107.79 22880216.36 4380031.426 5041938.853 4966077.663 3143589.254 26044298.59 43529293.79 14502978.83 29801201.35 14488569.01 21861257.02 13427576.94 12359192.46 24912996.29 3211877.788 15256126.65 29139110.83 16326076.37 19000779.05 12370614.46 66729984.68 19969673.9 2874960.555 15831317.97 21674384.52 25231071.14 17915231.64 8693903.727 4051896.058 11053357.53 19335115.91 6135325.455 23102299.7 21124877.31 22277182.32 12895336.97 19629438.01 18577930.27 13622386.56 14282820.15 37483472.77 3177489.117 2831390.871 13702048.43 29284430.99 3816511.362 37048617.61 3620941.821 20030887.47 11405737.17 2781059.725 18464100.97 14577468.11 29588288.22 C10401 Rhein M+2Na-H Unique InChIKey=FCDLCPWAQCPTKC-UHFFFAOYSA-N 329.005 197.2 4 329.0308_72.9 3137318.517 4745690.503 4931264.359 1916019.038 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2650854.728 3594224.14 2909185.328 2873830.633 2277292.414 2333642.187 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2321199.264 2366855.136 2832706.507 4603372.754 2810832.638 2218470.506 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2173529.306 1965539.821 3286214.899 2480038.728 2061878.414 3779126.775 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2025610.067 3220139.86 2713546.688 5373112.193 C00655 Xanthosine 5-phosphate;Xanthylic acid;XMP;(9-D-Ribosylxanthine)-5-phosphate M+H-2H2O Unique InChIKey=DCTLYFZHFGENCW-UUOKFMHZSA-N 329.0308 72.9 4 329.0381_47 0 0 0 0 1415772.927 1501836.699 0 0 0 0 0 191733.5613 7343967.13 0 0 0 0 0 0 0 0 0 2713827.79 0 1680155.59 1520380.959 0 0 0 0 0 0 863747.888 0 0 0 0 0 0 0 0 0 0 0 1241682.356 1699785.852 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 502261.8486 0 0 728396.3137 725751.8265 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1699243.74 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1163060.818 0 0 0 3746974.075 0 0 0 0 0 0 0 572115.2164 612348.8855 0 0 0 0 0 0 0 0 3434861.138 0 0 0 0 0 0 0 0 0 927131.3639 1179263.784 0 0 0 0 0 0 0 0 0 0 0 0 0 3180091.756 618281.7499 0 0 0 0 0 0 0 1111435.444 766215.6857 862183.4329 0 0 0 0 C11064 Fluorodifen;Preforan M+H Unique NA 329.0381 47 3 329.1813_90.3 0 0 0 0 0 0 0 0 0 0 0 816014.1771 891467.2016 0 0 0 449260.5738 0 0 0 0 0 872817.3055 0 0 0 0 613281.4954 0 0 0 0 239841.2059 0 0 0 1126546.352 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143718.6406 0 0 0 0 0 0 0 0 0 0 0 0 0 0 576671.7572 0 0 0 0 0 0 0 0 421271.162 0 1501529.658 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200304.4494 0 250243.5302 0 0 0 0 848244.0662 0 0 0 0 0 0 0 0 1325662.984 0 0 0 0 0 248534.5584 0 0 274491.2295 0 439834.0497 0 168636.5009 412320.8929 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 674027.0539 0 0 0 0 0 0 0 0 0 0 0 400689.5862 0 0 0 341216.5634 537016.7343 0 0 0 0 0 0 0 0 0 0 C02195 Steryl sulfate M+H Unique NA 329.1813 90.3 3 329.1932_92.4 0 0 0 0 438103.0692 433598.7941 186669.0118 419318.3215 0 499487.5174 0 0 0 0 0 138198.4485 580618.1493 0 0 0 427449.3098 0 504706.8786 0 434121.2094 285427.0895 311805.2328 0 0 0 1015403.396 0 929135.8392 0 0 906276.0917 0 0 635412.3353 0 0 0 669542.3562 0 321587.3413 533904.787 0 0 0 0 0 0 661164.5316 429343.1774 860678.914 764118.9366 672137.5106 0 383237.7454 839665.0352 0 0 0 0 0 0 0 558403.8436 0 0 0 0 737587.1653 673461.1453 643198.8987 0 0 127902.8369 0 596611.0388 414935.1072 289114.4413 0 0 547213.0066 0 955368.8453 236959.2293 541767.7335 281617.7699 457316.9333 335751.1721 372149.3606 725158.6592 0 0 0 0 0 0 586027.0514 519118.5159 0 0 0 470220.514 0 0 0 0 0 303978.2869 0 0 0 0 0 0 0 0 515639.2595 764048.2847 758791.9529 205135.3301 0 849647.8734 0 667914.8581 0 431128.9725 720745.7961 682489.0722 0 0 41691.44781 330227.008 522400.9294 647373.7958 1039554.181 0 243927.49 660349.74 0 0 0 0 0 0 493995.471 492446.1648 0 294060.9098 534123.2388 413754.432 0 867419.9033 831089.7542 771653.9098 0 0 0 0 0 0 0 369190.0027 0 395128.493 378619.6051 0 0 0 436197.7582 0 990402.6041 0 0 0 711176.9358 316579.0918 0 0 0 0 777735.6877 447643.0664 0 0 0 0 0 C14276 4-(35-Diphenylcyclohexyl)phenol M+H Unique NA 329.1932 92.4 3 329.2319_28 2976871.061 8299064.096 2820495.687 2190908.955 714862.845 863749.6421 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116682.6273 0 1276248.9 0 0 0 2955136.184 0 0 0 0 0 2920730.264 0 0 0 0 0 0 0 0 0 923603.1616 3633955.464 3722804.749 8047522.037 6749866.579 4041052.45 2820489.743 0 1248540.577 0 0 0 0 0 0 0 0 0 0 0 0 0 4212709.317 0 0 0 0 1879922.619 0 312061.0492 0 0 0 0 0 0 0 0 0 0 0 361544.6943 0 0 0 0 0 605472.9323 0 4884606.465 4117453.968 6744958.741 6457342.196 3526634.804 3656486.659 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 568967.2533 4708553.394 4727041.746 4689242.488 6666531.217 3696707.776 4041906.92 349194.8007 61568.38473 0 0 0 0 0 0 0 4916763.553 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 642673.8289 3866290.627 3075683.095 6634977.252 4141250.108 C14795 23-Dinor-8-iso prostaglandin F1alpha;23-Dinor-8-iso PGF1alpha M+H Unique NA 329.2319 28 3 329.2362_31.2 0 0 0 0 0 0 1417687.094 2140805.671 4531204.613 2304890.807 4516577.389 3069955.317 3105522.98 2241480.669 1816531.874 1957033.04 1889180.069 2062385.799 3062667.758 2380462.64 2363573.49 2377283.594 0 6449778.672 0 0 3640514.642 4407226.653 3302806.328 0 2953798.321 4067258.823 0 2548170.473 3701487.864 2044276.383 3773415.917 2631158.473 1934767.071 5194786.638 2517516.402 2945583.402 2010138.312 2250214.536 0 0 0 0 0 0 0 0 0 0 2122907.627 1332599.403 0 3630333.867 5429118.672 1884537.892 2526045.088 3004759.911 4700380.166 1820437.318 2370951.665 4155177.185 3221541.016 1748638.223 3995469.883 3502202.639 5270992.083 4156493.659 0 0 3073980.106 3960215.919 4447415.973 1791714.677 2805466.163 2126470.557 2352142.687 3258524.541 4360220.695 2482940.322 2416619.887 1476302.044 2174503.199 2697292.663 2661467.326 1819861.227 2206157.343 2931348.361 0 0 0 0 0 0 0 0 0 0 2649764.576 2388793.57 1809592.228 1829256.018 2992625.569 5228230.215 5389202.28 2922224.755 1920100.748 1527660.733 2280108.552 3166770.108 3642908.869 2593617.821 2844178.833 5049038.48 6072069.423 2487886.026 0 0 2602840.929 2923471.511 2837206.444 1598006.19 2645967.445 3771923.175 2874878.703 4205273.886 3176320.249 3111684.479 3765189.969 4909094.898 2797239.842 2040367.904 1598411.145 2588370.252 3133443.746 3872509.392 0 0 0 0 0 0 0 0 0 0 3502833.95 1961076.078 1028474.938 1793984.532 2841539.833 1161077.391 0 0 4480819.156 2608747.367 4117536.191 3213950.952 0 0 3170663.076 4028261.715 3291540.787 0 0 3957443.366 2710449.199 2661862.928 3533882.291 3361203.079 5259586.905 4914044.772 4759758.623 4516638.417 3730620.206 1816337.939 1754826.655 2780917.955 4382868.596 2028951.674 1657005.308 0 0 0 0 0 0 C07528;C10764;C10775 Mepivacaine;56-Dehydrolupanine;Multiflorine M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple InChIKey=INWLQCZOYSRPNW-UHFFFAOYSA-N;NA;NA 329.2362 31.2 4;4;4 329.2474_25.4 0 32270584.52 11043222.39 10138085.11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10225311.79 10453059.66 29909374.4 29744537.13 11951368.84 12457419.21 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11572007.03 10644681.19 30758050.75 27744244.17 9701597.157 8549325.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9130517.956 7396624.691 31221593.33 30184215.77 9051420.617 9187540.826 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9534617.646 9480514.698 29075813.36 0 C15140 33-Difluoro-17-methyl-5alpha-androstan-17beta-ol M_[+3] Unique NA 329.2474 25.4 2 329.2698_35.6 6495818.034 4110168.154 2892523.428 3262851.541 687544.0659 1196780.328 2056142.484 1710747.563 0 0 0 0 0 0 0 2207228.135 0 0 0 0 0 0 1584385.077 0 0 0 0 0 2702851.359 7706413.34 0 0 2250061.728 4761535.786 2295821.056 3782752.625 0 0 2216115.744 2803364.022 0 0 0 0 0 1112300.313 3158452.319 2978833.01 3185646.985 4186611.313 4155560.801 3692757.324 583944.5465 2062016.773 0 3017222.527 1960173.738 0 0 0 0 0 0 535775.6074 0 0 0 0 0 0 0 0 1151610.551 1745129.153 4375360.576 3654128.421 0 5412795.247 0 0 1826017.518 0 0 0 0 7517612.022 0 0 0 3687087.666 0 4184941.759 1280958.881 2174062.331 1560404.956 3567540.527 2414191.839 2437892.124 2183939.618 2323829.755 2658180.952 1570173.66 0 0 5681588.423 2649554.893 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4430367.466 2321318.877 0 0 0 0 0 0 0 2021491.206 0 0 0 0 0 0 2961910.813 0 0 0 1332082.372 1273352.03 2415745.207 2234720.577 0 0 2288535.313 2413296.67 1856652.96 1429086.19 0 0 3552966.833 0 0 3882693.314 0 3168167.585 0 0 0 0 0 0 0 0 0 2032571.947 2107825.354 0 0 0 0 0 4674764.56 0 0 0 1175665.36 0 0 0 0 0 0 1284917.904 1126980.865 2038876.698 2059666.387 2764985.02 9481866.993 - - - - - 329.2698 35.6 4 329.476_191.3 0 0 0 0 1642064.366 1886474.653 0 562115.3989 466592.9834 1027352.846 1011598.484 440017.0339 394788.5724 673980.1071 382256.1526 525795.374 616963.8651 0 329828.7907 372639.1739 778624.7322 1037736.728 1346462.667 354132.1314 1336412.955 1788150.276 165104.4192 661142.4824 424108.9879 0 356215.1761 510675.6298 171580.5115 366874.4337 707468.7735 429772.5696 447821.5886 254709.492 0 757897.6056 114094.5739 454026.1956 455275.763 421147.7228 1021859.159 1805499.831 0 0 0 0 690166.7374 807935.056 1757381.658 0 0 0 0 0 0 774889.0997 0 0 0 0 311695.5322 0 0 284139.482 0 0 0 0 0 543815.6074 0 465806.7498 0 0 0 0 0 0 929120.6261 0 410638.4594 0 0 0 663788.9547 325312.6572 369900.8433 700097.2089 468346.3334 471774.2714 265628.8238 319859.809 0 0 0 0 921516.2663 184881.1925 400863.7903 0 0 0 0 0 361550.3273 0 0 0 0 1222195.037 0 0 0 467839.9248 1880703.8 789475.4647 761175.5373 0 397741.4767 0 949339.1528 1273723.422 0 1021988.576 0 419674.8514 537280.9963 0 0 0 0 0 0 322337.0174 604637.9227 416464.2469 421471.6007 462460.9385 0 0 0 0 0 0 0 898643.6873 421441.5507 0 0 0 548775.614 348454.6835 0 0 1613059.782 0 396320.1138 1264565.539 322280.0033 0 0 860689.5023 473911.366 0 0 323745.8519 618837.7591 677622.7422 0 0 0 533118.8806 0 670494.4362 0 434713.3291 960853.5893 460318.732 753344.3936 1129436.375 0 404830.2987 1572030.776 0 0 0 0 - - - - - 329.476 191.3 4 329.9102_69.8 0 1659809.579 117135.8288 113723.251 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106679.8821 1976653.406 866626.3273 297830.6938 282528.7246 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323171.2678 158777.7568 836343.0543 840786.1171 473154.5766 482496.5692 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 553549.9192 538338.8628 820301.3631 653475.8727 452688.6607 398836.1495 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 466600.6435 343805.7324 891206.7667 0 C18754;C18936 Captafol;Chlorquinox;5678-Tetrachloroquinoxaline M+H-H2O;M+ACN+Na Multiple InChIKey=JHRWWRDRBPCWTF-UHFFFAOYNA-N;NA 329.9102 69.8 4;4 329.9232_71.5 3527709.169 4955445.553 3981637.274 4556995.804 1170594.951 1171569.887 1113746.823 183139.8882 1239835.646 0 293505.7944 324857.4822 464081.8781 267117.9958 0 724549.232 366242.3468 0 476432.726 0 0 255422.0465 230826.0238 202502.7613 999222.6135 1056544.074 0 312545.6099 192975.7172 0 0 0 293220.6144 450570.2734 239366.054 149047.5627 0 401650.5078 0 0 0 0 421569.1937 246550.3126 982487.5687 1057465.488 4420205.183 4535161.005 6099275.2 4706517.092 2534505.678 2506371.099 293226.5168 150189.9043 0 0 630267.1863 0 0 0 0 0 580437.951 214698.563 0 0 0 0 0 0 0 0 136307.9721 135872.2998 4540883.447 0 0 0 0 0 0 0 0 111100.2169 0 0 1463142.778 587144.945 0 0 0 0 617514.361 594666.6005 2318460.661 2351282.129 4520600.898 3962916.929 3364506.311 3135581.243 0 0 0 0 0 0 0 0 0 0 2877739.213 0 0 0 0 2527917.29 0 890963.264 599047.6934 0 0 18569.59544 0 0 283312.4032 75195.67186 0 0 299952.8222 1977874.41 2640172.125 0 2557545.446 0 0 0 0 0 0 0 432409.3244 334401.3867 2984413.666 2895703.196 4467542.852 3530362.961 3468823.699 3590442.686 47738.0484 142121.2135 193031.0101 0 423310.027 0 0 0 0 2405615.558 0 0 2140068.461 0 0 0 0 92739.36449 0 211835.4833 92084.5756 326628.2917 764670.8478 114306.5438 0 1027568.83 344271.0634 0 110109.4543 556755.7475 0 0 111185.1217 2403614.022 147756.0508 0 0 462134.3463 525374.7454 3155459.069 3119076.069 3645934.883 4572729.847 C18450 Propineb M+ACN+H Unique NA 329.9232 71.5 4 329.9493_67.3 1654988.679 2560393.94 1300030.256 1405105.579 0 0 0 0 0 0 0 0 6542047.269 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 576837.1561 0 985201.8506 762740.0355 2007759.997 1552442.501 778106.6234 784942.3829 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 851332.8831 991140.7144 1827611.84 1250849.786 917575.6234 1034533.615 0 0 0 0 0 0 0 0 0 0 1667741.479 0 0 0 0 0 0 0 0 0 0 0 0 0 4334051.364 0 0 0 0 2374187.053 0 0 0 0 0 0 0 0 0 0 0 0 989359.3798 1103441.416 1355534.728 2972642.511 940988.83 861897.7938 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1197652.393 814815.1577 1106162.439 1149734.127 - - - - - 329.9493 67.3 4 329.9666_216.8 0 0 0 0 939297.2646 665930.8895 1341335.275 0 0 0 0 0 0 0 0 0 0 0 1036012.064 0 0 0 0 0 511767.5484 513670.0158 0 0 0 0 0 0 0 0 398626.9657 1135605.739 0 0 0 0 389094.9789 0 0 0 579622.7045 478120.0432 320146.4246 0 0 0 1244826.602 0 0 1408836.53 0 0 0 0 0 0 0 0 0 0 464674.3289 0 0 1249639.076 0 0 903745.765 0 483499.7597 0 712285.4346 583172.3334 0 408440.0036 140262.5165 222960.2079 633492.4725 0 748314.7728 546024.4095 602904.3625 381061.1928 396114.9189 527198.8149 336369.8596 640827.9899 581648.7764 380514.3505 546160.7105 273267.7326 392707.0659 329884.0938 0 0 636118.1603 559936.6594 165091.165 163195.3663 610200.5818 1550555.715 450655.5227 962830.9693 0 0 313205.0091 923987.7834 0 348383.9514 326996.8375 742793.6484 0 443839.6748 0 603483.0704 586391.3271 856613.5788 791684.084 0 550489.6385 499330.7464 769219.8362 116092.9892 611608.9969 545189.946 721499.7662 438918.2823 759065.9209 632108.1268 510440.0841 450615.2208 0 517800.8128 420918.4041 877110.2906 426858.8959 440195.5821 629320.0453 655505.7653 875705.9057 1654948.776 0 0 758247.9979 613422.1155 280041.2006 586665.9218 928155.1112 408832.3626 267072.3252 0 532072.6167 335628.5737 1335082.081 272154.1153 484145.364 310381.7718 516379.0924 412804.3561 524168.632 1230855.328 677689.7747 378280.4423 1178747.942 385589.0986 356835.7846 697456.4748 718710.3194 278345.7019 669026.6019 784874.5584 914157.2996 382151.8953 770176.8134 338090.7476 682069.0644 485532.8236 324842.4979 505520.2851 301438.369 501847.3462 509975.301 828208.3915 728289.9086 1139652.214 994095.5941 0 361650.6074 C10981 Vinclozolin M+2Na-H Unique NA 329.9666 216.8 4 330.0021_71 2109844.662 0 668212.7278 1579605.314 2031144.329 2121626.979 0 1943405.25 2107325.544 973110.1653 1124427.36 2604206.233 2121503.66 140497.9121 1881968.088 2287838.094 1574376.861 1489703.274 2204071.054 166504.4578 1141527.037 1500408.214 825360.2946 2510415.298 2146115.451 2188127.704 1958802.401 612156.3321 2437516.167 2949195.756 0 1409849.233 1479992.216 1325007.611 2326130.011 0 1157371.523 1824540.867 2045417.99 1563115.765 2110571.996 2096613.966 2443671.604 2328120.222 2071888.639 2395640.682 1301526.122 1031675.198 2436514.948 0 4627436.029 0 1035431.625 852915.6384 2625928.761 640222.8963 1312674.434 1373027.21 2933149.487 985992.172 642000.6805 2503650.511 3087731.439 1319331.293 1782038.115 1447566.24 714904.5318 758472.9233 662555.6434 626148.7412 1744000.812 2134136.405 1010221.051 608557.2419 1054028.71 1127608.097 1928780.836 627617.0579 1302201.054 1444067.273 2278633.465 592579.972 794973.9154 1126461.009 2213263.42 631878.3003 1064998.634 2114405.464 1522806.902 687668.4524 1975474.041 1706681.679 1708922.929 1072762.519 2692824.092 1476992.85 0 0 1402047.15 610818.1383 808077.9444 746923.6164 2232081.178 1745663.944 2418429.368 2265858.954 1989151.25 2447996.509 2266619.38 1978888.905 0 615952.9221 2944349.445 549544.6301 2117793.314 702576.9173 2423676.51 1516243.923 508285.3823 2113115.187 583127.7854 562153.261 1451077.593 2039718.999 2912070.451 381948.2726 1772929.341 1422244.795 2109970.754 3051915.863 1400854.143 2099911.859 976411.0526 2336546.099 533687.6344 394115.0938 560595.0893 932547.4951 1154971.995 1206936.601 981266.5453 1489176.758 1080921.72 262422.8974 0 0 3156762.917 1414615.52 631360.9621 691931.0698 1344442.819 1321589.929 774898.8939 1356886.492 966761.7568 1721952.5 1738768.359 3326242.016 939983.6927 974911.9572 2039325.132 1187898.895 2080001.895 1721589.73 4165847.712 1785213.892 1450253.002 937783.1202 534485.7512 1945374.453 1906724.775 865900.2952 1185718.067 747886.5303 1606560.256 2058555.33 1494773.593 1872483.087 2385695.092 503104.0967 1681088.296 1106946.836 1901212.945 835203.901 557465.0043 1223109.898 999681.8903 1283406.744 1538635.25 0 2544270.314 - - - - - 330.0021 71 4 330.0084_286.7 479988.6542 1583611.677 2665815.221 2490370.223 3340175.639 1823834.791 3185744.876 1273460.136 2122298.756 3388698.927 3444974.354 3994970.437 5278076.568 4933316.298 7980831.739 7428066.052 4910452.218 4754904.952 3007872.423 3341650.639 1129815.544 3668127.561 2731332.988 897777.9208 1696704.866 2891997.584 3176594.885 5460310.351 4301036.833 7763963.128 5594340.627 2978579.202 5016722.206 4533132.676 4077558.971 4958956.291 2867614.338 4844521.463 2593440.983 4585290.837 7465023.939 5213401.985 5487084.629 4499602.88 4121036.629 3729656.26 3807827.538 3779608.087 4088630.506 3233091.366 7798748.163 3972766.69 2570158.223 2113712.683 3899889.393 6324970.421 8452336.732 4054463.367 5346045.308 8668846.812 3937100.393 5658007.939 4326164.43 1078489.356 2790166.385 951320.4626 3585158.497 1361024.374 1601336.869 3422161.504 1287319.875 2204659.391 0 2444533.275 0 0 0 8895936.395 6612592.18 3840386.01 3085914.841 4052512.262 3397917.448 3648176.446 2764967.239 1334136.153 3155072.383 0 0 4132568.555 3360843.62 2491926.851 3608139.773 3369641.969 0 0 4037653.136 0 3133739.074 1876576.201 3498721.915 5112481.264 2110628.199 1704731.262 0 3760951.095 1184301.734 3196939.232 1712441.836 6004232.952 4317030.674 5957255.112 5052282.093 6661705.049 3202181.216 6361111.068 1526773.31 925670.2827 3557573.178 3361121.027 0 3452313.424 2915581.425 3241432.672 1917854.481 4651819.069 4590056.164 5583557.936 2446529.187 6606855.408 6609958.794 2689986.938 2271490.966 2855166.243 3967304.628 2519653.339 5459243.642 5482156.962 3796689.572 5083706.422 5760924.662 6944532.097 6699567.05 5612117.319 3575925.086 2912711.407 1239688.133 3540781.689 3531444.684 4195804.878 0 2696625.212 0 4585522.822 4667140.547 4107596.196 7868013.245 4396147.24 4971871.654 3892279.997 2984579.061 5142517.935 565252.0474 1594026.33 2628105.705 3728136.243 3004910.575 4614608.689 3765181.948 6131911.838 6293199.471 4010145.871 5461350.25 5416220.939 5079147.291 2946907.755 5097264.349 5876890.623 1688879.228 4427307.227 3666656.943 5155066.808 5561511.117 6759808.643 6752414.381 6254791.986 5919908.617 3604438.249 2115198.364 1368192.599 4407157.136 C08728;C16193;C16194 Riccionidin A;16-Naphthalenedisulfonic acid;26-Naphthalenedisulfonic acid M+2Na-H;M+ACN+H;M+ACN+H Multiple NA;NA;NA 330.0084 286.7 4;4;4 330.0586_51.5 0 0 0 0 5218993.334 5129782.887 2303994.129 1304805.809 5469248.247 2804785.948 3466647.277 6741279.911 6842320.616 3879362.186 2217966.075 3166533.397 2987325.658 1409503.612 3454771.335 756684.1482 3614702.438 1766485.935 2332721.707 3310979.232 4160530.587 4461864.041 2256364.205 4655346.286 1951717.565 4966641.794 2795976.216 4694684.316 4764080.81 2509462.703 1972067.677 6605489.593 10121106.39 2618157.571 1479058.727 3199489.943 1110103.99 3554720.245 2124107.844 1553928.576 3643810.335 3779061.017 0 0 0 0 0 0 1686663.95 1654019.664 2592338.439 1277851.465 1683873.778 2352626.838 2971800.023 6431356.556 1280866.197 2983839.856 3966590.917 2756693.575 1217202.271 963295.2484 1359010.107 2677544.148 4132772.984 5095204.61 1500916.131 6087331.249 1164789.493 1188992.349 7776328.138 2698104.053 2316916.908 2023458.811 2999271.717 5645303.535 2583596.991 2336715.857 4853089.679 9052103.179 1286474.724 7286309.282 3770579.284 2477700.006 2671219.213 5488381.13 1971790.624 4485963.402 3335073.789 3506676.645 0 65806.26356 0 0 644607.2461 815385.4572 1418782.826 1500019.34 4940586.739 2697762.474 5099566.899 1703523.765 2566904.216 2259720.66 1699348.465 13529994.28 3858217.291 1230728.531 6421670.49 2323965.239 2831613.508 2286148.131 2077381.105 3252278.78 2046606.798 2481087.197 1360719.649 1363293.039 2005482.541 3113163.795 4964445.548 3318884.354 2346512.534 3120522.656 4801663.551 4166924.756 2894716.422 2346525.366 6776345.763 2127334.779 4202690.852 2641982.289 2533787.486 1981837.478 2200265.603 2803481.474 3133433.838 2812491.546 672106.4843 1633873.245 980280.4293 116935.9341 0 100466.6192 1015417.239 1597949.149 4851239.974 2235997.49 1315670.757 2568784.206 3379848.977 2783723.19 5559447.024 2187953.974 2353019.808 6567954.892 4494146.659 4219854.208 5188991.135 2100986.532 1769453.531 6208208.606 1431977.334 920862.0087 838666.1711 4358786.407 3862971.925 2412869.667 2009322.852 4871909.133 4113973.432 7737367.214 4134356.191 2275513.969 1391033.011 5137917.807 4057194.969 5051404.134 2570892.965 3488607.789 4284444.486 2945434.346 3111747.138 83109.51544 317955.137 382099.4412 499042.2326 C00575;C02353;C02507;C18661 35-Cyclic AMP;Cyclic adenylic acid;Cyclic AMP;Adenosine 35-phosphate;Adenosine 35-cyclic phosphate;cAMP;23-Cyclic AMP;35-Cyclic dGMP;Mecarbam M+H;M+H;M+H;M+H Multiple InChIKey=IVOMOUWHDPKRLL-KQYNXXCUSA-N;InChIKey=KMYWVDDIPVNLME-UHFFFAOYSA-N;NA;InChIKey=KLGMSAOQDHLCOS-UHFFFAOYSA-N 330.0586 51.5 3;3;3;3 330.1697_11.8 9740980.924 0 0 0 0 0 0 20283.44197 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 37329.17703 0 0 18267.85413 18012.38045 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8512405.564 0 0 202633.2388 0 0 217436.7831 0 0 276314.511 319687.5531 0 0 323030.9758 284711.6216 282156.3106 249011.6853 0 267526.2584 217362.5894 277703.1208 225575.0003 237090.487 0 210916.0328 184347.5229 245030.1073 233845.9144 217043.3997 182031.1558 0 219274.5896 216608.9968 188751.1755 184096.6989 269966.5804 213950.8009 192787.222 206205.2946 0 208699.1885 205721.5787 188228.9058 0 0 0 0 0 0 0 402506.7753 0 447125.5773 298294.0283 395381.8932 373016.8112 423062.2242 372876.0831 0 0 0 439167.0054 0 0 440001.0765 400431.3225 653716.6486 475047.7012 374492.3582 383973.005 0 360958.0569 334626.6557 340049.8344 383851.3458 0 335879.4786 0 613896.33 0 389679.5467 400839.7771 415456.8073 385359.3098 0 384260.1818 356931.4802 421451.2884 416904.5137 0 445290.3919 496103.5165 0 2077429.189 0 0 4697359.131 3898174.731 0 0 0 0 0 0 0 974170.0325 0 0 0 29152.67867 0 0 0 0 0 0 0 0 0 0 0 30408.37702 0 14192.21924 0 0 0 0 0 0 0 0 0 0 8660.21155 0 0 0 0 0 10490023.78 C02105;C05178;C05220;C09643;C10852;C12328;C17899 (S)-Reticuline;()-Reticuline;(R)-Reticuline;(1R)-1234-Tetrahydro-1-(3-hydroxy-4-methoxyphenyl)methyl-6-methoxy-2-methyl-7-isoquinolinol;Salutaridinol;56814-Tetradehydro-36-dimethoxy-17-methyl-morphinan-47-diol;Sinomenine;Cinnamoylcocaine;Reticuline;(RS)-Reticuline;Isosinomenine M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=BHLYRWXGMIUIHG-HNNXBMFYSA-N;NA;NA;NA;NA;NA;NA 330.1697 11.8 3;3;3;3;3;3;3 330.2636_11.8 41470210.71 81050351.05 259650605.3 255386359.6 564759.1986 781955.3695 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 413501.043 526977.8924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 589196.9944 321499.98 234368666 229260988.5 68879131.79 61786640.7 260461002 252079660.8 4855264.905 4629541.879 2214125.039 2241114.551 2217500.893 2204356.833 2193266.002 2178616.581 2207048.958 2188974.771 2156928.78 2183599.014 2193962.3 2183564.03 2224973.015 0 2150592.812 2157197.109 2161464.224 2157128.838 4452700.979 4179644.664 2129721.207 2115954.555 2160978.175 2273657.631 2134527.698 2139532.889 2263804.172 2148559.962 2160155.525 2170626.821 2170461.068 2164028.977 2181019.317 2140703.688 2152149.801 2157623.039 2177336.412 2162765.791 4940131.35 4701162.706 261563199 253353275.7 59796820.97 63128283.34 273715765.2 262991202.4 4195095.235 4189753.644 1561058.945 1553538.653 1539777.17 1549882.336 1535741.352 1539342.42 1538658.48 1552881.385 1666647.853 1551025.412 1534428.34 1557631.243 1542700.585 1541816.797 1559901.391 1546080.468 1546634.86 1506426.807 4003678.141 3983755.101 1577703.835 1638268.343 1527155.714 1549243.738 1508500.345 1605764.999 1672548.217 0 1593894.543 1600972.084 1476617.691 1567486.076 1541419.388 1544193.251 1533973.015 1532987.303 1520336.127 1603658.311 4157171.427 4146029.111 245254359.6 240321503.3 63032217.39 65740270.23 247715904 252257155.2 1361285.344 1481485.371 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1185200.66 1200989.863 0 0 0 0 0 0 0 0 0 0 0 0 21790196.51 0 0 0 1667922.493 1993851.456 248388250 246070527 64257453.3 47966396.65 C04717;C07338;C07354;C14827;C14831;C14832;C14834;C14836;C19618;C19937;C20186;C20703 (9Z11E)-(13S)-13-Hydroperoxyoctadeca-911-dienoic acid;(9Z11E)-(13S)-13-Hydroperoxyoctadeca-911-dienoate;13(S)-HPODE;13S-Hydroperoxy-9Z11E-octadecadienoic acid;(9Z12Z)-(11S)-11-Hydroperoxyoctadeca-912-dienoic acid;(9Z12Z)-(11S)-11-Hydroperoxyoctadeca-912-dienoate;(7S8S)-DiHODE;(9Z12Z)-(7S8S)-Dihydroxyoctadeca-912-dienoic acid;(7S8S9Z12Z)-78-Dihydroxyoctadeca-912-dienoate;9(S)-HPODE;9(S)-HPOD;(10E12Z)-(9S)-9-Hydroperoxyoctadeca-1012-dienoic acid;(9S10E12Z)-9-Hydroperoxy-1012-octadecadienoate;8(R)-HPODE;(9Z12Z)-(8R)-8-Hydroperoxyoctadeca-912-dienoic acid;(8R9Z12Z)-8-Hydroperoxyoctadeca-912-dienoate;1213-Epoxy-9-hydroxy-10-octadecenoate;12(R)13(S)-Epoxy-9(S)-hydroxy-10(E)-octadecenoic acid;(10E)-(9S12R13S)-1213-Epoxy-9-hydroxyoctadec-10-enoic acid;910-Epoxy-13-hydroxy-11-octadecenoate;(11E)-910-Epoxyoctadecenoic acid;910-1213-Diepoxyoctadecanoate;910-1213-Diepoxyoctadecanoic acid;Octadec-9-ene-118-dioic-acid;(8E10R12Z)-10-Hydroperoxy-812-octadecadienoate;5S8R-DiHODE;(5S8R)-DiHODE;(5S8R9Z12Z)-58-Dihydroxyoctadeca-912-dienoate;(8E10S12Z)-10-Hydroperoxyoctadeca-812-dienoate M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4 Multiple InChIKey=JDSRHVWSAMTSSN-IRQZEAMPSA-N;NA;NA;InChIKey=JGUNZIWGNMQSBM-ZJHFMPGASA-N;InChIKey=RGJSGXNKRWWCOQ-QMEIEYGNSA-N;NA;NA;NA;NA;NA;NA;NA 330.2636 11.8 2;2;2;2;2;2;2;2;2;2;2;2 330.3366_25.1 1116755.966 0 0 0 1002707.818 908074.4226 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 927866.1838 1283976.142 0 0 218084.6482 0 0 0 0 0 0 0 0 0 0 0 1308826.206 2401887.059 1477732.126 1827925.068 790307.7805 822097.3592 0 0 0 954706.2318 0 0 904170.5529 617225.7971 1465353.433 2442550.142 2825007.369 1695358.855 1363766.728 1365833.132 1536260.765 2694396.883 951832.8613 2478409.991 1193253.846 905816.1159 2396440.433 3155660.608 1116600.545 2298913.246 0 722977.7131 1092118.841 399671.2614 1557447.871 1894544.881 1817659.75 2283772.987 2036108.429 1106036.694 1849251.01 2415053.888 986259.3041 895341.3707 1237724.549 1867726.37 2289366.204 2349706.213 2990836.607 1941212.754 1782605.324 1676880.41 749289.7484 763734.1345 0 0 0 1016804.227 0 0 941234.9717 949403.3382 2119393.737 1512119.607 2211760.983 1725201.395 1169001.158 1854831.565 6463805.653 1219134.684 1028238.318 1342471.946 1132080.223 732237.1643 1290607.384 1872350.043 1649716.115 686987.2135 1158420.213 1517773.163 1110217.723 842189.0155 986488.9794 1905855.153 1203177.262 1335449.22 2205641.301 1314836.215 1297506.377 1654068.655 1835720.792 1294721.79 591925.846 1082555.622 1960826.819 995247.2045 1768165.339 1845904.577 2108996.97 1159432.79 956293.8127 1167268.904 0 0 1027903.632 0 0 0 1239621.915 1179500.049 1493916.151 1850923.052 1508736.918 1757045.041 1396847.417 1422495.7 767947.4615 782722.49 1086404.948 1468421.394 1338437.824 1500477.355 1565881.81 1386209.014 864995.4361 1773538.16 1019121.92 1140251.901 1224798.639 1592132.559 1446871.298 1018641.042 1452209.548 1048925.875 1583910.637 1315125.497 1214947.023 1111691.203 1914386.201 1320032.599 1147689.089 1232138.419 1504697.586 1690304.484 1868109.885 1152153.637 1153401.913 7667926.166 0 1226491.408 1867919.861 - - - - - 330.3366 25.1 4 330.7533_56.6 16454158.65 56698466.69 40970379.16 40653408.2 25704093.12 26753147.08 21206042.41 25363885.1 22217313.27 25585883.45 26308208.9 25567060.45 21496498.4 20083052.26 24943761.8 27629523.75 25448487.85 23448882.4 25301750.31 20013776.68 23161400.23 27731924.9 20242934.24 24769251.17 27513588.12 27482881.1 21545517.91 21860688.78 27684637.71 23868802.36 21721595.38 22926088.88 21696381.24 24487209.7 27592612.57 19505672.44 17924801.72 24598393.66 23561727.32 24154942.51 24323277.89 28299034.6 29745126.99 25228950.25 25260671.9 27977263.37 44264799.58 43652336.04 58840460.6 52028652.64 43590316.6 42224331.81 18639125.55 18787785.24 25088046.06 24876316.01 25427937.26 26605972.55 25135497.96 17408137.45 27423209.34 28990041.36 32506801.97 27950818.46 22277404.68 22850650.06 22072743.87 25716195.86 25050151.67 24137478.65 25380166.24 27640336.6 17817996.58 17519257.98 22684840.12 27675284.66 31160222.85 19453907.62 24299954.75 24680611.04 23698999.23 24571544.1 15632797.9 26985904.8 24981593.17 24951925.9 26499206.08 26954972.99 24230537.93 21836003.14 24179030.68 23845574.32 23295939.1 22416974.68 43646328.33 42965108.45 55255243.82 48299055.21 46006413.36 45518871.21 16627841.12 15865541.72 25181763.99 24687877.16 23371591.56 24816284.43 21143120.59 33533817.96 21219789.48 14611237.21 31688258.73 20445951.59 29218134.23 21259085.04 23783574.8 28373817.3 24418884.18 24053636.07 26683035.33 25690271.92 17091372.99 16697177.23 20481627.01 25060977.71 31871015.78 23597430.25 25521242.35 28972460.38 35640858.74 29096621.06 29130365.13 24015099.16 27589993.94 18605434.92 24797059.45 22966046.29 22786105.09 21844029.62 30370561.84 24380552.91 19645108.53 20713102.54 44311852.85 42399430.36 48543922.77 47773551.5 40735082.35 44843048.4 19169967.28 19470148.2 24562066.32 20213355.01 26130649.59 23411180.2 23006499.08 23924708.69 24575769.08 25397270.11 23608036.37 23283837.33 24689533.84 29402857.25 22943587.72 22923393.76 26015115.06 22843753.26 24971285.82 18568345.77 18978646.62 28160670.71 30324493.65 22220303.52 20584717.79 21891969.57 26496706.11 30941263.69 24000889.79 22227071.86 30605585.41 22025662.04 22293848.47 21648141.9 23513771.72 26236615.26 27190994.35 22301554.51 22212790.05 46609453.39 47955277.14 46796205.78 24250064.15 - - - - - 330.7533 56.6 4 330.8373_48.5 0 0 0 0 0 0 0 0 913176.2765 1684527.977 1300945.551 1584967.808 2146691.347 886795.323 779504.3528 1334589.434 2622713.046 0 992221.2352 1879976.041 1601434.99 1583531.417 386229.4511 1837246.801 211448.699 571225.8202 0 2058008.327 1978903.813 2446289.174 1141125.966 1458047.454 1721598.203 2152277.524 1303312.756 1831012.803 1800359.097 1879150.197 0 1871866.273 1761853.98 2512251.305 2215872.449 0 522590.349 956126.1697 0 0 0 0 0 0 0 0 2022977.926 693627.547 995232.0405 0 813141.8438 1555590.15 0 889676.6581 952241.7609 0 795996.838 305517.5175 0 0 1754835.19 3068046.609 0 3420709.662 0 0 1132579.235 1747034.436 1655539.221 1246308.23 1592484.411 0 1348467.818 881943.5663 1314987.585 2112648.919 1415861.604 3546929.171 987449.0423 0 0 1843570.678 0 1475214.463 0 1655755.162 0 0 0 0 0 0 306612.1322 0 1390960.566 1339122.9 2116839.763 616838.7707 1304824.314 1082973.613 1343224.271 3724784.374 1972619.763 545244.4228 2028628.032 1427167.443 1092335.015 886452.9987 1427057.972 1243008.388 675609.9651 1313600.696 0 0 753639.3961 1426541.778 3329638.537 1337387.892 607872.711 1203384.604 3699141.589 3438771.976 2697656.385 0 3686529.114 0 2853693.84 787495.6264 641739.3736 0 1677122.673 552347.3066 611035.7203 895652.9037 0 0 0 0 0 0 0 0 1094468.909 0 146255.3454 651467.0002 2061162.474 2085187.696 0 369765.2547 1338510.781 1872400.639 3213542.039 3674188.519 1262881.415 1003428.84 0 2093109.024 1048660.034 0 0 1787621.354 1574709.491 610021.6841 0 1486083.014 1801657.884 4048935.948 1645637.202 852507.6217 1384771.66 1212763.464 1402983.888 1165566.758 1154889.963 1103350.329 2069098.913 496202.5637 467305.26 0 0 0 0 - - - - - 330.8373 48.5 4 330.9138_57 4356800.632 3590726.02 3199088.96 3385743.057 1112481.933 2766667.43 0 1020254.962 2380902.918 0 1713828.029 1562843.617 1901626.337 0 1564547.555 2352501.069 3081763.908 0 1550484.618 0 0 1962433.992 829124.1718 756676.2383 1395231.589 2484034.048 2494534.925 2553189.954 0 0 2997160.243 0 1442377.75 1618151.877 0 2225802.375 4209744.5 0 0 2220726.206 2774565.721 738572.1409 0 670787.7591 2625232.343 2012254.315 3223374.396 3045180.863 3667737.074 3190666.96 2709118.672 2753261.67 1624730.729 1887533.686 0 429917.9404 1647446.513 834343.2828 0 796077.5814 0 0 4088815.602 679606.7785 0 1441918.697 2373809.006 0 4276135.162 401195.4712 1016184.335 2430097.419 1377337.867 1450595.483 1730750.875 1484708.811 2360685.781 820507.664 0 2397099.448 1791595.194 0 0 4381105.025 2455597.136 1995632.77 1533410.75 2995201.636 496619.0664 1851755.577 1017033.895 662933.3467 1403173.386 2203440.436 2246935.735 2134626.792 3492400.962 1968889.774 2538269.541 4500930.043 1396045.059 1878169.522 0 1802139.599 1654003.959 3998188.236 2992525.055 121794.8927 0 4319071.644 1605039.696 0 0 0 1612003.077 484824.6098 0 0 2008229.984 1986324.651 2487651.755 980755.1924 339814.3169 0 1989656.483 1750601.984 0 1095856.139 2243790.318 2479241.336 1614988.414 2827971.7 2100121.523 1873359.957 3929945.336 0 1290739.197 0 1235963.637 86244.62395 2168118.708 1957356.798 1651460.152 2294030.259 2216704.633 2794702.836 2090080.212 2248609.375 1238376.391 1832770.805 954719.3135 0 2180420.149 1282798.876 3210879.319 0 3184235.785 0 1354045.356 1841622.567 2229610.012 1305622.022 0 0 0 1833125.69 0 1893861.198 1927253.96 0 1372850.493 3975138.288 442162.8692 1443978.74 930962.5672 1117151.269 0 3002557.253 0 1170624.267 1928771.933 0 2631176.242 1636840.3 1718296.043 2078077.101 1368306.192 2716372.798 3521309.478 2045369.595 5989488.427 C18141 Pentachlorobenzene;12345-Pentachlorobenzene;PCB M+2ACN+H Unique NA 330.9138 57 4 330.9253_86.3 0 0 0 0 710764.0739 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3580531.363 0 0 0 0 0 0 297347.4422 0 0 0 0 0 0 0 0 607078.0931 0 1429547.437 689887.9306 0 486197.7083 0 0 0 0 828018.3221 432598.4481 0 2594130.497 0 0 0 0 0 346369.0584 0 0 350718.5538 988081.4813 367412.521 632483.1832 536729.0901 598073.4094 778070.6224 608741.3765 660916.3058 480100.082 1217500.498 857870.9819 532404.4956 813238.7395 174163.9934 218335.3441 1478532.698 659683.0357 467046.6157 510256.3418 411110.3033 476031.7396 468304.3338 274493.5003 1089038.489 754806.9115 5112071.342 3097853.402 368397.6883 0 351865.3501 0 257967.5005 570663.0317 0 155588.8819 0 0 2057093.002 194599.5095 0 0 0 0 781145.7662 1112564.851 1554928.774 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 930201.3191 0 0 1015367.202 0 0 3174786.811 0 899654.5838 0 1096834.332 0 0 0 0 0 0 0 0 0 0 3640247.816 0 960829.7186 0 0 0 0 591421.1277 0 0 0 0 0 0 0 0 604087.1726 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1646473.206 900223.0975 0 0 558575.8013 0 0 0 1035136.972 5256091.977 0 0 C06644 11-Dichloro-2-(dihydroxy-4-chlorophenyl)-2-(4-chlorophenyl)ethylene M+H-H2O Unique NA 330.9253 86.3 4 330.9331_71.6 0 0 0 0 0 107943.36 0 444440.8556 1070076.424 0 319288.0316 868415.5762 0 0 278128.6727 583717.8335 1104869.744 578973.6924 829637.8578 391496.8469 350273.9261 948757.0211 161667.8224 318358.172 764370.8519 0 0 257945.8619 449824.3288 0 0 0 239291.249 271132.443 0 0 0 347634.1817 72893.65037 631957.4095 0 0 678724.9219 932364.0668 321571.1156 0 0 0 0 385106.5062 0 0 404180.576 550727.7993 0 787180.4239 327638.8998 286294.8101 282387.4397 0 139367.6843 0 2266434.946 0 1014864.5 0 0 0 396056.0794 688891.4699 0 533961.62 607785.4073 48364.0151 0 808658.6909 817724.0309 0 1519775.09 0 319016.4322 0 895723.7364 0 1139717.692 0 0 873242.8138 141988.1088 292393.3915 1029416.781 598619.825 0 251880.6424 0 0 300276.1951 265791.9938 0 0 187956.8876 214807.1818 0 342015.1156 322396.8358 0 0 1583218.065 258151.6977 0 537718.9845 384771.252 0 641731.9511 0 408588.5039 286068.6553 222074.2617 0 591465.0807 202147.9981 209146.6718 366088.2687 1678641.258 1408373.178 527846.9973 0 504550.3143 478164.381 1548176.739 377566.3102 509327.4815 711889.8908 422247.3139 0 523213.702 410205.3873 0 237731.2932 297789.5774 473150.5212 500907.3633 0 0 337789.8442 290744.0372 0 1728065.786 111177.341 0 343639.4976 0 0 0 0 0 0 0 756653.1726 551979.5329 0 895219.058 0 0 0 661035.5362 499272.9571 0 121198.1264 611674.038 1369490.754 325964.8708 759604.1608 705577.2653 1211942.228 0 360991.2013 799211.6129 255079.3515 853111.1584 89093.88958 1322414.599 0 551297.3008 92604.57565 0 324052.7481 0 140867.2788 652018.8358 1719732.923 - - - - - 330.9331 71.6 4 330.9332_15.8 0 0 0 0 1437422.783 64801.15624 0 48216.42655 64615.81528 43526.94348 46110.44999 52764.1341 0 0 97252.72456 84759.9552 32342.07664 234738.9113 136200.24 26500.55022 71157.76903 69088.40999 119128.5913 48465.80121 55721.70261 0 0 68982.12531 64776.93235 0 0 0 39095.47306 63773.0491 0 0 0 56202.80042 32680.27225 45336.97541 0 0 65252.02113 58435.34213 56822.48144 54349.95417 0 0 0 41778.80983 0 0 38173.94362 34641.2526 32832.53037 34957.80519 41662.01181 36418.67895 52825.20763 597347.9307 38792.37419 0 926079.7146 0 361366.6561 12024.06383 0 0 0 0 20237.06134 46005.7004 21659.45164 0 36211.58707 0 22977.62217 0 763140.9298 23711.05387 24061.89716 0 28042.91291 0 16979.44464 0 0 0 1461670.833 0 39114.01798 13860.03893 0 10115.31457 0 0 11541.29866 101594.1154 87984.81885 0 91686.99917 66932.71961 0 94572.88869 92239.66422 0 0 0 168757.5565 0 150008.6036 90928.4519 0 107502.6131 105340.6891 96633.64093 108910.9761 99354.34215 0 172299.3738 84816.32383 102575.2728 78571.98077 1687671.728 99251.2402 114502.6082 112841.7178 88203.40786 86227.42119 122040.4706 135230.443 107211.0003 98964.29187 94661.99709 0 81783.09985 85868.41408 100545.242 97006.48074 82183.28339 81122.02494 103534.5552 107976.303 0 82727.58448 66197.53816 0 0 90918.78144 74319.67757 67116.19962 96051.91706 0 80246.31497 0 0 81666.67432 0 79727.84673 76694.71047 66501.34607 75929.27695 1057867.687 0 2053813.39 1018280.687 81665.43861 80571.48299 54300.66049 63780.84421 85841.42926 102377.6885 99852.95826 80844.92776 81912.93349 99335.37268 91858.97954 82894.08652 160098.3669 103054.8571 88379.2227 0 68121.36071 101477.7392 96684.60012 88146.73286 81442.30485 0 52017.07007 90371.8919 85709.03186 - - - - - 330.9332 15.8 4 330.979_65 3611123.52 0 251386.458 0 1302012.198 1883766.715 367724.9302 558986.981 668129.4887 707198.3309 590683.4595 1061902.477 454260.8435 926730.7267 677651.9477 1158833.744 1783184.313 913156.5076 412928.8246 1333338.839 361451.4309 835539.1136 0 563129.1675 1053627.398 1243573.91 0 693638.2469 612303.3026 2430639.112 0 748043.3641 606280.5573 1031879.177 6662437.896 0 2938700.585 592807.8016 367291.1934 615123.7536 627061.1972 501852.0329 888346.3754 0 981927.9944 659061.4851 331767.5686 0 77297.28632 13319.13596 1178755.388 0 783052.4657 0 0 0 1002024.391 134199.3325 0 0 0 327554.7793 2075623.846 2273837.561 486115.7981 0 1335120.481 0 0 0 0 0 0 0 2510727.406 615951.8307 0 0 0 0 0 0 0 0 1367667.494 0 0 0 419521.2689 486659.7707 349648.039 0 470246.6624 778997.3382 0 0 0 0 0 0 0 442837.6287 0 3132261.518 1987774.173 0 0 1098380.583 447001.8397 0 0 0 0 2626522.343 0 0 0 0 0 0 0 0 1279393.114 3863786.419 0 442634.6821 0 0 566744.2571 0 1282798.495 321433.6915 0 429420.3202 722272.2945 0 1532876.615 0 511601.7575 572351.926 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2070595.087 1539557.83 0 0 0 302938.4986 287158.5095 597504.0016 0 0 0 1658420.494 2740852.987 0 0 0 0 0 466136.8712 796108.2003 0 543590.9005 0 0 1048763.738 0 0 0 4132668.517 0 630381.5846 0 0 0 0 0 655875.2188 - - - - - 330.979 65 4 330.9889_90.9 0 114174.4802 36818.678 49538.16131 0 0 0 0 3160079.139 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 91542.36528 104901.2949 164694.6443 297258.1701 39715.93083 63564.07014 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210295.0011 220508.5836 495541.2858 184833.566 215448.6494 173102.9965 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 121000.6388 190379.3146 228338.6395 272354.0611 257218.5617 189629.361 0 0 0 0 0 0 0 0 0 0 0 0 2867932.329 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1750231.822 0 0 0 0 0 0 0 326524.9558 335865.3087 327757.187 66650.75978 C18805 Pyrithiobac-sodium;Pyrithiobac sodium M+H-H2O Unique NA 330.9889 90.9 4 330.996_63.9 5377282.709 0 2322522.916 3535394.901 6716323.823 6795607.653 5452554.477 6621776.04 6806941.157 11759485.89 12522021.66 11697246.06 5904242.894 8842261.503 4975525.271 8578315.532 4517925.415 4229568.558 8235636.933 8657332.88 10881573.2 8905278.829 4604880.019 6959064.106 6051421.404 7081180.984 5202747.795 11499654.31 9044861.069 7587986.877 6483137.615 8193655.885 4824956.077 6321868.66 7350206.798 9936924.492 10728989.01 7388516.769 6962949.729 6401604.767 6480968.665 6759793.396 11817045.91 10668027.49 5968910.117 6570554.388 3084937.494 3088572.71 1688414.575 1154728.577 1403517.25 1510908.838 3853269.796 3626173.806 7212533.316 7864153.423 7788929.121 7139698.757 6938279.048 11452971.05 7640467.979 6959214.719 8672857.529 10602314.04 8486003.274 6677034.212 8655782.238 9528550.531 10410812.89 8409773.441 6132581.47 6694993.551 4040788.736 3782714.604 8530932.861 11614229.55 5986592.332 7674023.989 7743632.309 5696502.593 8021785.136 8189122.641 9722273.43 8502506.901 7763827.281 8699955.16 8029419.47 6134137.146 8145770.249 9308165.604 7054598.589 8547643.703 7066476.841 6452372.046 1416210.479 1427732.959 855473.8206 1007394.388 1966216.366 1946451.128 4531987.208 4373668.597 10341970.64 6299944.148 5959566.919 6462181.143 8507022.174 6743829.703 9196112.85 4200119.514 1274471.787 9486696.069 9207688.598 10140631.81 6598513.746 7258451.207 6671252.296 9629943.75 9311750.515 9481730.732 4947630.027 2405040.795 9644125.667 6318234.426 7496616.307 9199835.491 7749295.863 6038607.689 10313293.48 8409949.981 9328996.723 7531148.449 8943667.801 7348817.841 11235470.51 8119170.378 9889601.176 7895974.653 11186441.54 6476446.035 6745825.577 5492754.443 2819947.415 2107496.365 1436512.719 338652.2953 2543803.474 2363335.375 4474112.465 4607881.987 8111990.866 5756309.326 6400763.636 7396348.012 8732016.957 7079134.37 6264819.343 5932411.343 8486267.517 9106443.2 8972818.123 11242089.93 8519651.734 6846299.032 7138220.721 6955329.391 7314750.195 4546358.438 4196440.172 7837714.332 8470004.703 9842080.564 5000714.573 10824595.73 11177380.12 10387391.14 8347325.885 7651282.063 8788224.319 9623969.859 10313988.13 8203373.129 6964243.855 11193129.84 8895303.008 5440270.361 5535249.063 3664594.282 3516103.801 901703.2205 5657827.173 C01143;C20423 (R)-5-Diphosphomevalonate;alpha-D-Ribose 1-methylphosphonate 5-phosphate M+Na;M+Na Multiple InChIKey=SIGQQUBJQXSAMW-ZCFIWIBFSA-N;NA 330.996 63.9 4;4 331.002_164.8 1783156.741 3574070.569 554603.3168 3109061.872 3298934.206 6233988.102 4709957.451 966944.559 714597.2349 1512310.955 3957827.203 4033850.361 1530303.707 4436536.996 4726379.94 6662462.701 7672344.761 6168470.762 1204159.966 7934573.791 3963920.804 3563471.16 6096834.737 6441912.255 3733351.099 1775622.338 9489282.014 621688.7619 4209832.802 5304039.214 6467441.566 4164389.58 3538084.796 1164759.64 2826927.024 3947698.711 3608731.787 4048360.323 2043819.553 3002378.672 3797558.179 10386805.6 4954881.225 4516119.542 8079720.068 2477751.773 3529442.147 3001878.895 2703028.921 4208995.351 1889699.413 5262903.302 1054633.732 3745627.626 5784296.878 2930816.419 3025885.992 2854263.22 642860.2985 7950848.979 2235493.438 6973223.257 213261.4256 7408294.737 3641580.967 2774319.925 4736463.412 3151594.319 3330026.828 572909.5988 5560179.531 789695.5252 8171591.847 6715494.913 6821738.888 4646034.118 6402337.738 2936646.101 9220747.669 3271846.498 6043302.838 10517462.81 1845784.33 514884.592 336140.17 7842522.915 2284484.801 1035546.714 7718507.104 8274490.887 163876.2679 6932005.225 5308595.736 3028996.253 948006.9363 3900951.599 819327.6328 3573775.107 3289207.278 6037302.65 2707944.876 486526.8434 3692363.676 4683353.655 3513100.262 1699276.131 2978797.845 4804682.431 9553910.85 1633369.015 6410092.734 3699057.863 5052723.266 8818746.304 7087025.579 593766.7727 2892555.77 5211805.216 3230750.122 741320.0022 3151985.303 2565754.015 5708096.744 5218383.131 457831.5952 1269158.296 2966609.419 6076445.07 4212665.869 2132884.983 1784171.499 2377511.017 4614523.061 6460438.807 4639825.486 6594108.794 3801662.837 5490499.502 2923044.383 7761831.484 1171586.369 1894549.727 1475320.049 13042540.58 7141185.963 0 581510.5881 4662151.347 3109605.829 1244106.934 5590884.704 9981476.692 3135069.009 5422620.583 8427169.602 6667678.746 509857.4014 5599479.788 12236269.42 4586440.848 761254.0928 4467775.451 597600.0953 3989340.481 4059312.485 4219393.735 0 5321296.899 0 7187788.528 8942974.23 11691134.32 4470003.971 126343.2895 1678182.742 7598446.147 4499072.396 5140829.369 5744108.837 1778418.763 8078897.201 5717010.486 3032789.024 7045213.877 4737239.591 4942768.35 5587604.782 536262.0024 0 4823826.034 8319992.653 C18964 Athidathion M+H Unique NA 331.002 164.8 3 331.025_91.3 0 0 0 0 0 0 0 452364.1289 476695.3446 1142013.675 767857.7505 769820.1936 403846.6591 854018.3329 345829.2375 724468.5471 1296459.381 0 317527.9593 202641.8873 0 541406.8168 680247.5517 407635.5195 0 0 2686513.931 301994.4755 876175.3723 569607.3168 527774.217 90348.49403 440454.4379 403056.8168 231927.3657 564368.3436 969176.7044 278218.5324 410831.8741 539023.8857 421075.2509 936215.3067 800864.3247 0 0 0 0 0 0 0 0 0 0 0 0 1172410.1 0 821621.3247 158708.0062 0 0 0 0 0 0 0 0 0 0 0 0 276172.6583 0 0 241683.9658 0 0 0 0 0 0 0 0 0 0 561344.2882 0 0 0 1301971.195 0 169381.3999 0 0 0 0 0 0 0 0 0 0 0 0 550188.6043 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362084.5578 0 0 657717.5091 0 0 559400.9017 0 356979.0285 0 0 0 0 0 0 0 0 684227.3979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351034.136 0 0 0 0 1980349.465 0 0 0 0 0 0 0 0 682302.0877 0 0 0 0 0 0 0 0 0 680871.3061 0 0 0 0 0 0 C03838;C04323;C07359;C19066 5-Phosphoribosylglycinamide;GAR;N1-(5-Phospho-D-ribosyl)glycinamide;Glycinamide ribonucleotide;35-Dichloro-4-hydroxyphenylpyruvate;Oxazepam;Chlomethoxyfen M+2Na-H;M+2ACN+H;M+2Na-H;M+NH4 Multiple InChIKey=OBQMLSFOUZUIOB-SHUUEZRQSA-N;NA;NA;NA 331.025 91.3 4;4;4;4 331.0607_67.3 1935278.118 0 0 267517.2481 1452969.125 621013.8891 337846.0248 939038.7614 1701848.655 444985.2173 498270.7417 866530.6437 892907.61 874868.9806 799894.404 1106271.006 2268149.156 0 354647.1869 6294306.142 610482.7029 228530.9345 420847.4525 3585470.501 450231.475 609355.0237 1575850.534 636355.8886 891831.4478 3079310.596 540619.3008 2358421.764 1485917.223 370506.4753 324367.7751 2530817.494 1448760.888 1323534.595 224388.1205 1056658.02 1409972.829 907053.9914 372852.4188 0 481832.1851 3013521.672 322644.6707 361804.2086 603760.331 0 0 0 1925940.15 1705993.026 5314450.264 1164531.542 0 0 0 261752.1522 0 0 399080.7806 0 0 0 0 0 1766921.408 1800585.464 0 157518.3444 867955.8112 0 2972718.346 1819965.507 3828196.204 0 3557376.701 2588325.369 2996872.923 0 2546256.759 445928.7164 0 634516.437 0 1602083.007 0 1114988.698 0 2248931.98 3589024.681 0 0 0 0 111788.6423 814758.9372 104745.0748 1140253.762 0 37703.66519 1226660.872 2845540.357 0 0 327325.4177 0 1492096.902 0 0 489525.9659 658786.9237 2359042.772 0 834052.0566 3762517.211 0 4513030.685 0 797755.1276 0 320572.3748 2127920.324 380716.9829 2209865.305 152305.6968 321004.8534 482765.1035 490414.1812 64619.79736 2242502.907 1286080.672 0 2214908.483 759431.1428 0 1487975.021 947569.5834 1750235.532 0 48675.02913 1535326.722 143903.9418 169121.5233 106001.4639 320660.0456 2061355.258 0 643866.0684 0 0 1029590.461 0 0 0 1603179.025 0 2720355.934 282508.3519 204436.9555 3606936.832 0 0 360159.5097 0 0 0 0 0 0 1605755.346 655061.8282 492580.4935 2474979.898 113085.0378 0 0 118404.4484 2492392.183 0 1790719.45 1483825.995 2521989.817 0 2021111.985 54878.13493 211553.0437 191866.1552 3210646.513 C17688 Aluminum acetoacetate M+H Unique NA 331.0607 67.3 3 331.0732_82.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337713.6326 0 586223.8383 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 410155.9212 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2435568.207 523344.0582 0 0 0 267210.5548 0 384829.0961 65373.67996 0 0 0 0 1079851.49 654369.2009 0 0 1204438.845 2603151.083 0 0 0 0 0 0 0 951055.294 1704685.677 0 0 554622.1324 0 0 0 0 0 0 0 0 0 2162610.716 957467.8731 0 0 1443902.69 0 0 0 0 0 0 0 0 497647.5189 0 0 0 472312.6804 0 0 256036.2157 1079502.708 0 2253744.51 227853.0416 258860.3067 170560.8765 0 0 274154.9832 0 100920.5818 0 1472449.74 0 328935.9777 0 541049.1427 977400.4692 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 423717.184 0 0 0 339686.483 1463655.409 517014.0026 0 0 0 0 0 0 C01451;C16964;C17599 Salicin;Salicoside;Gastrodin;4-(Hydroxymethyl)phenyl-beta-D-glucopyranoside;Methylarbutin M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=NGFMICBWJRZIBI-UJPOAAIJSA-N;NA;NA 331.0732 82.8 2;2;2 331.0922_78.6 595454.7442 0 0 1273667.369 1064219.085 2250077.035 285381.47 1030212.99 707638.3448 418166.9575 449640.4095 3923047.406 2495964.374 0 1524139.39 282931.7072 1688497.002 168109.5894 1319366.881 604501.8108 456700.1233 3795309.011 823519.8365 707318.0689 249781.45 0 986191.2942 519225.9308 1433788.622 1622441.843 722977.8529 0 723452.3918 463748.9717 451699.2716 872212.759 2721702.128 2012034.244 436905.938 4238845.974 936898.8809 1032310.892 1690223.081 805063.9874 4047994.663 440756.0708 0 16377.28955 0 470753.7907 0 0 1064113.14 497961.5803 961635.6902 1518181.512 866522.0332 715304.4489 650760.6553 1586489.501 961549.4544 1108922.794 4269786.225 1335283.684 1706188.628 1183591.803 605296.3587 1072153.697 1374486.882 1653487.643 6012396.665 1011068.336 546831.8184 459627.4898 990579.0702 1181074.09 855007.2959 912263.0344 875115.9993 972177.462 914992.212 1685561.009 1545869.411 1833764.838 928005.2036 3028835.667 1278344.394 822105.6899 956565.7714 1043169.074 1305110.881 930098.1105 681583.2272 792184.0952 0 0 717370.3602 943730.6866 0 0 0 0 3121293.171 305863.8653 3379879.773 440184.7329 893413.4217 503249.6294 2082276.627 0 1977217.181 591056.6121 3300577.78 1475828.949 1120093.45 1016667.348 428935.7923 1264087.662 1155059.258 1268439.778 0 0 1903588.648 1231143.828 2644004.415 1785378.161 2604749.986 506427.0953 2621053.314 2330037.403 2155533.498 1514914.789 1352860.748 503145.0823 1277359.124 334754.1728 410809.7319 1965972.072 3295777.918 1551311.414 170550.0739 939830.1489 0 0 0 669496.3648 0 546491.1536 319424.0224 334229.7712 1026062.73 926286.5964 1173283.886 558253.4018 1160559.656 964055.0117 926674.0759 1626508.838 949298.7283 1450839.845 775333.5456 4780202.963 6563962.419 2042513.771 2208129.67 989755.3782 897744.4079 358344.4946 346824.2302 990168.5066 1080227.117 2219239.249 676564.126 1139399.426 2082097.752 630942.3035 860175.9919 1024364.11 2431808.111 1013164.761 1929092.495 1199220.893 3312794.137 805534.3542 1120084.686 886451.9289 585140.329 378087.7832 345937.5158 384755.5457 609736.8828 C00968;C00971;C01541;C02803;C03757;C05653;C06052;C08478;C08549;C09646;C10526;C11184;C14251;C14294;C15769;C17743;C20129;C20133 35-Cyclic dAMP;4-Pyridoxolactone;4-Pyridoxic acid lactone;Warfarin;4-Nitroacetophenone;p-Nitroacetophenone;34-Dihydroxymandelonitrile;Formylanthranilate;N-Formylanthranilate;2-(Formylamino)-benzoic acid;5-Pyridoxolactone;Dianthramine;22-Iminobis(4-hydroxybenzoic acid);Indicaxanthin;73-Dihydroxy-4-methoxy-8-methylflavan;(-)-Sativan;PMEG;9-((2-Phosphonylmethoxy)ethyl)guanine;13-Diphenyltetramethyldisiloxane;1133-Tetramethyl-13-diphenyldisiloxane;Diphenolic acid;44-Bis(4-hydroxyphenyl)pentanoic acid;HBOA;2-Hydroxy-14-benzoxazin-3-one;Bisdemethoxycurcumin;(S)-Warfarin;Sugiresinol;Sequirin A M+NH4;2M+H;M+Na;2M+H;2M+H;2M+H;2M+H;M+ACN+H;M+Na;M+2Na-H;M+2Na-H;M+ACN+H;M+2Na-H;M+2Na-H;2M+H;M+Na;M+Na;M+2Na-H Multiple NA;InChIKey=HHPDVQLBYQFYFA-UHFFFAOYSA-N;PJVWKTKQMONHTI-UHFFFAOYSA-N;NA;NA;InChIKey=LLLPDUXGHXIXIW-UHFFFAOYSA-N;InChIKey=PPAXBSPBIWBREI-UHFFFAOYSA-N;NA;InChIKey=RJIIQBYZGJSODH-UHFFFAOYSA-N;NA;InChIKey=TUXCLJQCYVCGDW-UHFFFAOYNA-N;NA;NA;NA;InChIKey=VMQBFYRBJKDACN-UHFFFAOYSA-N;NA;NA;NA 331.0922 78.6 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 331.1106_97.1 1373821.185 0 0 0 607989.7503 817728.3772 0 0 1879297.624 1367690.795 1247504.714 1302756.748 3760703.692 1523229.638 1645714.789 581312.9641 1599892.694 0 1747265.269 801599.2738 753838.7615 681357.4271 1143577.161 0 967886.972 992239.8456 697597.8879 1081945.616 663917.5723 99715.65225 662668.8406 1385658.772 0 956172.5554 0 0 1154596.853 0 0 337840.5144 0 100647.163 2267469.376 915558.0266 365671.8737 476470.5779 0 0 0 0 0 0 338542.8411 361033.0445 785401.9966 610691.7002 345230.0515 0 330904.65 1646921.106 0 1070369.41 614351.8321 0 1293695.346 0 258143.6553 811849.562 706261.6037 1618790.067 0 0 0 335014.3619 560056.4519 527322.5477 0 0 0 966950.1416 345867.3066 0 745138.6782 541078.8547 0 3544806.566 0 0 0 0 0 0 534920.745 944959.7827 0 0 0 0 0 0 283354.6689 0 1276654.013 0 0 0 0 0 0 670025.7461 0 0 0 648962.4114 369009.1264 0 0 1080681.724 1357192.751 526726.0151 2652665.455 0 1044392.784 908139.7992 379150.473 887450.6575 865603.8213 0 853709.7258 1810246.787 391976.1583 0 1583378.864 0 1848272.269 381055.1236 0 0 628648.2572 0 321666.317 0 0 0 0 0 0 0 0 0 1317374.727 0 0 0 1215358.185 0 0 0 0 0 496273.5995 830197.3858 0 0 0 0 0 0 0 0 0 776058.3418 0 0 1046954.674 2105858.455 0 0 0 0 861859.9735 0 0 710555.5154 0 0 233150.3499 0 0 0 0 - - - - - 331.1106 97.1 4 331.1328_69.4 0 0 0 0 967295.7418 714994.3898 0 2711193.817 0 0 5221921.312 0 0 6199825.321 0 0 0 0 0 4259319.633 538988.7204 3582917.684 323059.043 4503389.59 242768.2456 2235413.207 7930867.223 3363382.943 0 0 0 0 0 0 0 2197594.932 4524047.56 4799012.581 0 0 0 6786492.469 4883783.537 0 221000.9956 1456109.522 5277720.9 0 0 688376.6618 1232249.817 1273359.296 2015590.263 956103.0146 0 0 1267969.207 0 0 1653973.483 0 0 0 0 2067434.425 0 1677830.113 3211880.712 3552956.912 0 5136862.07 0 1272430.246 1318785.462 2598891.272 2728276.758 5184122.604 2544404.443 865170.5749 2099633.756 0 0 17184147.27 2669867.099 1257177.752 0 0 0 963414.5306 4389953.6 901174.7366 4019166.418 1477916.805 930846.9099 1380626.155 1511091.468 527458.2804 0 4686835.953 463184.7294 1176044.199 419063.5426 0 0 0 4341220.636 2881726.424 0 0 9987207.085 0 0 0 5601741.146 0 6151735.372 0 1860888.468 3202590.429 0 1229112.213 0 200572.7322 0 6136251.795 0 0 0 0 0 2645121.958 0 0 0 0 5686575.309 0 1350700.286 1970357.271 2360158.053 370435.5902 1656084.836 1592068.874 0 0 306751.9816 0 0 2108124.732 922427.7374 0 0 639454.0044 0 2829810.692 0 2788743.713 0 1787125.096 3811860.537 1693244.423 3096076.755 1473530.398 1683062.496 0 1831609.703 0 2187675.774 2283615.889 2021885.987 0 558787.0928 0 840305.683 1679660.846 8533580.587 1769332.412 4215791.876 0 881580.9874 5696506.142 0 1736183.979 2027964.693 1593160.989 1964327.494 704088.9708 1084488.975 3172517.017 0 639048.3187 C05253;C12261 2-Amino-4-oxo-6-(123-trihydroxypropyl)-diquinoid-78-dihydroxypterin;234-Trioxycyclopentanone M+ACN+H;M+2Na-H Multiple InChIKey=KQZRTOGFDRQBSR-UHFFFAOYSA-N;NA 331.1328 69.4 4;4 331.1899_16.8 0 3620335.373 402924584 384118948.3 0 179860.7389 112564.4174 0 0 0 0 0 0 0 595489.9728 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377512982.9 359745995.3 3141548.598 4206119.242 404617520.5 384547297.9 3183829.408 2885958.987 2674063.75 2238315.579 2620321.95 2419473.147 2404331.543 2349606.301 2299040.054 2263983.325 2210160.323 2067426.681 1890333.373 1903933.817 1914047.601 1892004.19 1894184.605 1888815.604 1868420.286 1875624.177 1911216.904 1867491.312 1872817.54 1865212.988 1865617.325 1836210.628 1851343.877 1851691.073 1825573.544 1876516.058 1861334.355 1849494.952 1837085.467 1813345.509 1854194.29 1789387.009 1787001.418 1850599.696 1843478.343 1801521.812 2110354.458 2151641.994 372166609.4 370322786.7 4360146.431 3442257.122 391044634.1 396840632.3 874741.7743 993672.004 752794.3518 1054541.63 1037270.053 993202.2372 1096878.492 980098.5053 951548.1023 905404.1016 928735.487 812495.2712 801991.2843 935690.6155 868021.7134 894954.2761 816555.5306 846080.4695 840288.889 816790.2298 814660.6201 798949.0373 795672.4596 712783.8483 809030.4183 791595.9886 775057.6162 1365444.019 809526.3447 30752264.84 779648.0674 795917.4752 804200.4781 746792.7578 754478.8805 754759.6352 733441.7996 743600.1855 695794.4997 723456.2143 746366.8359 1048122.22 383752146.3 362478894.3 3570247.773 1878171.875 381705505.9 379081218.4 1607741.213 721357.782 625782.8642 541254.0783 628063.0025 593141.0904 425648.5828 330567.3944 278706.0725 289603.5071 358840.2926 326715.2163 615190.6504 309723.9156 296027.0932 269770.9656 269466.0852 235785.3019 232949.1651 252691.3653 312526.0256 233078.1268 231364.5353 222134.0755 204077.3946 178878.9912 211036.5631 181305.2747 517872.878 226158.7697 118754.4223 163184.2831 169537.4337 155617.3953 213811.4516 4107317.893 194339.0842 174201.8324 169200.568 365685486.3 362462439.5 2531995.832 1242627.135 C09069;C14162;C14529;C20632 Carnosol;Gibberellin A15;Dicyclohexyl phthalate;Methyl gibberellin A9 M+H;M+H;M+H;M+H Multiple InChIKey=XUSYGBPHQBWGAD-PJSUUKDQSA-N;NA;NA;NA 331.1899 16.8 2;2;2;2 331.2089_181.3 3965986.602 2323573.851 0 0 3427316.991 4353562.555 4428040.874 2587584.006 4268244.846 5008028.356 2843594.965 3005617.272 2903149.511 3187206.872 2851196.744 2858890.185 3544667.932 3698238.628 3371947.875 3746926.07 2804303.246 1994881.353 4242719.131 1992198.513 3862844.476 4317273.399 2489628.165 4102361.415 3413751.987 3199392.809 3561233.535 4625906.034 2223154.284 4020223.045 2221904.635 4500133.381 2092374.959 0 4112255.382 0 5161042.974 4725746.17 3655137.727 2512018.845 2319598.587 1347304.118 0 2507142.026 0 0 0 2292251.084 1272042.914 0 1299268.268 1955958.297 2156017.991 2997945.633 2176416.053 0 0 1489184.807 2640284.451 3667324.703 3277722.203 4078689.765 3318471.87 4283949.152 4477293.786 3492487.116 3072586.383 3148206.086 3015380.332 2047631.596 0 3564879.88 0 4215680.063 3793511.229 4013255.044 3345118.504 2038112.022 4175652.639 5028482.077 5344860.053 3534381.928 4011443.053 3552822.562 4401641.674 5009010.924 4418645.327 3505923.304 3412279.326 5040128.624 0 4229862.439 0 3168897.489 3922235.051 0 2251648.31 2056383.296 2380698.665 4483405.324 3863061.167 4043163.181 3954899.137 5534093.348 3411993.835 2763885.44 3648828.818 0 4397823.884 2532238.72 4602997.279 3166483.818 3733402.78 4477315.926 4749995.919 3893440.63 4308798.152 4088215.82 1929891.039 7444722.069 3583595.272 4886047.939 5087250.306 4099274.935 2914674.646 1715972.594 2770790.722 3686177.282 3048632.905 3191421.171 3605314.495 3174687.192 2955330.591 4034485.511 3462521.542 3639240.199 3461439.067 3946260.283 3450558.948 4199052.764 3309807.17 4081793.021 4586493.129 3460410.436 5801623.043 0 3736803.548 5753721.567 2976234.526 4576153.962 4202921.449 3355841.809 3072727.362 3697988.676 3882393.638 2452961.753 2680566.535 3171166.54 2664391.264 2153767.763 2317079.357 3677538.464 1831612.43 3327138.305 4798568.068 2707353.226 2169698.361 3557531.177 3484499.249 3919689.209 3298024.636 2380391.586 2600745.451 3386592.248 2842122.593 1967597.854 2503643.531 5032684.883 3751527.338 4548770.842 3927195.83 3473376.093 2320074.153 2666118.731 3960494.393 3920243.128 1706388.021 C15091;C15098;C15312;C15414;C15634 9-Fluoro-17beta-hydroxy-6alpha17-dimethylandrost-4-ene-311-dione;21-Fluoro-11beta-hydroxypregn-4-ene-320-dione;21-Fluoro-11beta-hydroxyprogesterone;9alpha-Fluoro-11beta-hydroxy-4-pregnene-320-dione;11beta-Hydroxy-9alpha-fluoroprogesterone;6alpha-Fluoro-17beta-hydroxyandrost-4-en-3-one acetate;6alpha-Fluorotestosterone acetate;Arotinoid acid;TTNPB;Ro 13-7410 M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O Multiple NA;NA;NA;NA;NA 331.2089 181.3 4;4;4;4;4 331.2089_229.4 3321739.079 1999549.503 2920424.689 3557723.939 4914660.584 1582178.853 3175326.969 3981816.236 2958066.062 5556678.206 3030389.759 5766351.872 5212745.039 4191146.902 6289658.305 5686645.194 3928571.825 4806361.954 3010027.499 3664193.491 4493015.15 7740361.166 3883133.557 5139162.262 3846038.671 2421310.17 6822956.833 5939804.725 4642589.027 5038425.051 6771900.301 5934071.613 4525169.292 6119613.872 5792468.442 7708894.565 7890059.525 7202850.673 7115691.257 5791375.081 6591091.058 5097820.341 6013110.019 2138749.747 4748687.831 3687323.262 6363612.987 2870269.591 2845114.578 6236955.796 6031788.211 5403728.758 3157025.605 5396742.493 6168237.071 3379405.552 5223390.358 4339687.072 2850755.421 6768696.579 6026637.329 3644309.654 6263466.568 5672412.511 3988830.66 4150365.233 4749644.215 5790735.469 4534357.266 4942034.253 4265495.419 4814645.422 5704458.652 5943397.643 7148672.118 2152425.15 6860545.676 3902197.962 3843437.425 6173893.014 1828640.552 4563336.746 4950516.015 5065340.15 3616494.705 3753409.561 2195764.722 4389612.428 3988061.995 6453395.896 1246921.2 5672398.977 4809939.313 6787163.597 5539717.465 5520405.501 5414839.174 5975077.379 4627195.466 6326290.294 3232988.013 5169283.001 5701346.871 3784528.651 6132939.092 6454808.339 5022860.808 6436985.833 6521409.684 4002187.785 5811143.106 6714812.726 4912738.315 4252500.973 6772613.795 4680089.005 4549926.631 4384117.073 6874189.32 3404250.21 3756337.596 5850672.171 1254611.944 8461549.302 3120438.918 2602901.447 4820498.551 3499294.675 5978590.473 3670750.888 2833198.347 3811247.975 6415850.147 4139012.217 4409064.484 3355895.103 4876223.178 2673731.108 3819554.362 4853920.91 4602471.562 6909422.396 4229205.962 5022334.014 3752886.276 3908079.627 5074757.268 6805849.804 7381330.546 7527864.129 3629287.112 7223416.046 6037127.964 6908828.65 6457048.067 3696725.623 5107946.853 4356709.854 5379356.143 4133971.129 1656196.796 4497014.662 3909003.741 4390365.3 2734146.379 6787444.309 7944120.287 1926521.151 4775466.514 7173066.029 3649292.859 4791972.941 3285410.638 4597191.769 3553586.567 3756539.851 3911380.774 2370774.288 5891617.408 4550491.863 5174609.621 4454084.185 4840926.412 1836481.28 4194932.89 3085893.728 3422937.917 7328395.639 4470556.373 5256620.908 4077262.297 C15091;C15098;C15312;C15414;C15634 9-Fluoro-17beta-hydroxy-6alpha17-dimethylandrost-4-ene-311-dione;21-Fluoro-11beta-hydroxypregn-4-ene-320-dione;21-Fluoro-11beta-hydroxyprogesterone;9alpha-Fluoro-11beta-hydroxy-4-pregnene-320-dione;11beta-Hydroxy-9alpha-fluoroprogesterone;6alpha-Fluoro-17beta-hydroxyandrost-4-en-3-one acetate;6alpha-Fluorotestosterone acetate;Arotinoid acid;TTNPB;Ro 13-7410 M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O Multiple NA;NA;NA;NA;NA 331.2089 229.4 4;4;4;4;4 331.2244_11.1 229458.3754 389647.9801 0 0 324704.3202 377752.5064 359637.8324 358789.5263 403650.8419 379022.6685 372762.6609 384745.6948 386523.111 345108.2587 350959.9226 384967.838 352754.0942 318845.3596 384334.3784 355739.7859 374873.8326 396504.1531 394310.5561 326840.895 406481.1415 400234.9166 353958.5862 354765.2743 376521.8004 354511.7824 331848.0363 337642.4078 303989.0569 353299.9937 392354.7767 383520.1234 341302.3665 351917.6789 297859.5787 313189.6249 308204.1034 315908.3123 299371.8824 355166.7266 358851.9534 326363.6384 217932.8702 299115.688 276525.9897 282373.9599 304772.0097 241398.7362 254219.0093 296726.82 352370.2755 348988.5396 330678.8961 330414.2219 363608.9301 340160.0382 326136.5926 341314.8934 379805.4647 355794.3782 283032.789 370399.0597 343563.6716 362895.8332 334472.8762 346008.5752 413056.8207 352145.5881 302382.0878 397291.5717 348223.5551 391427.3256 413560.9393 373120.0623 360420.9395 343940.6894 362485.017 369482.2208 358165.0208 336648.3454 369072.3567 355049.8632 387880.8824 351112.1212 335454.9316 336976.8079 362391.7146 381030.7727 331804.7133 340920.7384 290170.4225 251553.7025 295314.4312 300578.229 273103.5364 253413.7778 177135.3117 310940.4132 347131.2378 341515.4881 364898.0306 358591.5562 339291.3151 338076.3093 327569.3486 365378.9773 379021.1191 383724.5475 398030.4942 332542.3041 387755.6354 350965.351 339864.5116 323001.1762 352083.1827 361264.5033 344044.972 284802.5225 343023.658 380706.5662 351626.5296 355333.2658 355806.6617 416930.8766 398006.5289 356311.2453 360193.2891 381981.3211 361882.6757 347245.8115 385786.5447 335727.3856 376531.6867 368558.8061 319516.6932 340336.5943 366110.4101 183467.557 312914.4284 266504.2262 304478.657 372578.531 265550.0317 307192.2962 342979.7767 356664.3264 407385.7729 373659.627 370608.2716 382829.2096 404434.6002 399135.7122 388673.5368 385998.2881 418122.1858 395192.8321 379694.2 374302.5502 366234.3024 377300.2724 312327.9236 370202.1438 363740.5295 347794.6171 296077.4154 300604.0198 298438.2861 334217.6711 275063.0015 316921.1478 308637.3555 317919.6015 366984.492 309577.4536 325616.8023 288836.2651 322898.7145 304236.7384 317616.6922 313533.1516 331069.8435 352258.9869 309319.0699 195516.6021 220984.0858 270359.4751 344519.2843 C01176;C03027;C03205;C03747;C03748;C04108;C05498;C10838;C14654;C14881;C14984;C14995;C15132;C15154;C15364;C15409;C16780;C19726;C20218 17alpha-Hydroxyprogesterone;17alpha-Hydroxy-4-pregnene-320-dione;Pregn-4-ene-320-dione-17-ol;17alpha-Hydroxy-progesterone;Testosterone acetate;11-Deoxycorticosterone;Deoxycorticosterone;Cortexone;21-Hydroxy-4-pregnene-320-dione;Desoxycortone;DOC;11alpha-Hydroxyprogesterone;16alpha-Hydroxyprogesterone;16-alpha-Hydroxyprogesterone;20-Hydroxy-3-oxopregn-4-en-21-al;11beta-Hydroxyprogesterone;Turricolol E;12alpha-Hydroxyprogesterone;12alpha-Hydroxy-4-pregnene-320-dione;17-Hydroxy-3-oxo-19-nor-5alpha17alpha-pregnane-21-carboxylic acid gamma-lactone;17-Hydroxy-3-oxo-19-nor-5beta17alpha-pregnane-21-carboxylic acid gamma-lactone;3-Methoxy-16-ethylestra-135(10)-triene-16beta17beta-diol;11alpha12alpha-Epoxy-5beta-pregnane-320-dione;4beta5beta-Epoxypregnane-320-dione;15alpha-Hydroxyprogesterone;15alpha-Hydroxypregn-4-ene-320-dione;17beta-Hydroxy-A-norandrost-3(5)-en-2-one propionate;Jasmolin I;15beta-Hydroxyprogesterone;15beta-Hydroxypregn-4-ene-320-dione;Cannabielsoin;Cannabielsoin A;CBE M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=DBPWSSGDRRHUNT-CEGNMAFCSA-N;NA;InChIKey=ZESRJSPZRDMNHY-YFWFAHHUSA-N;InChIKey=BFZHCUBIASXHPK-ODYOLWGQSA-N;NA;NA;InChIKey=XEFVQCSDIKHROY-CAPFDLLWSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 331.2244 11.1 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 331.2478_26.5 17953877.58 72768480.5 68370247.87 67931817.19 5538102.513 5455131.822 0 0 0 0 0 0 0 0 0 0 1658404.015 0 0 0 0 0 2604154.585 0 5286466.985 5305910.468 2972979.262 0 0 0 6288900.04 0 4995688.912 0 0 5479459.103 0 0 0 0 0 0 0 0 5339293.549 4989488.019 60768420.58 58883390.02 64187613.97 55408817.94 63554396.97 61432411.66 3603401.24 3707033.332 0 0 944247.6336 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3656389.711 3603110.426 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5087997.776 4381882.987 61394645.7 61787145.65 56363196.47 61284451.66 71081832.51 69900816.26 5370182.928 5120517.411 0 0 0 0 8975896.48 0 0 0 0 0 0 0 0 0 0 0 0 0 4647407.641 4280829.029 0 0 0 0 0 0 0 0 2935160.706 2701966.65 0 9752802.867 2791346.435 0 0 4321227.392 8716977.232 0 6032836.098 5463309.31 64042170.8 63604514.4 62382676.27 64572415.01 69434388.08 70098873.21 5012112.036 4800272.824 0 0 0 0 0 3075027.211 0 0 5874566.105 0 3800581.332 0 7731929.041 11052401.08 7194759.601 0 0 4649116.761 4512342.536 0 0 0 0 0 0 0 0 5493639.04 0 7098671.085 0 0 0 0 0 5865923.008 6194758.327 69191147.79 67155368.8 64398694.62 23021249.76 C14833;C14835;C14837 91213-TriHOME;9(S)12(S)13(S)-Trihydroxy-10(E)-octadecenoic acid;(10E)-(9S12S13S)-91213-Trihydroxyoctadec-10-enoic acid;91013-TriHOME;91013-Trihydroxyoctadec-11-enoic acid;(11E)-91013-Trihydroxyoctadec-11-enoic acid;910-Dihydroxy-1213-epoxyoctadecanoate;910-Dihydroxy-1213-epoxyoctadecanoic acid M+H;M+H;M+H Multiple InChIKey=MDIUMSLCYIJBQC-MVFSOIOZSA-N;InChIKey=NTVFQBIHLSPEGQ-SYMVGPSASA-N;NA 331.2478 26.5 2;2;2 331.2672_26.3 8105024.943 12464878.42 48488196.05 46238694.13 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1516769.984 0 44158202.67 42013008.98 10403235.86 9323200.52 47189581.77 45075665.65 1353755.634 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44487692.65 45633609.3 8238388.027 3448091.475 44973097.29 43449903.72 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38299973.76 37633337.75 2965945.496 11942263.68 47710727.69 48229631.16 0 0 0 0 0 0 0 0 15961635.72 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5283824.104 0 0 0 0 0 47238126.29 47392519.25 10159552.25 10728853.64 - - - - - 331.2672 26.3 4 331.2842_27.7 166943905.6 84292559.33 39336888.24 36362552.24 76588401.15 72753505.91 118172935.8 137497112.8 135598018.6 136716256.1 118336858.2 119100797.6 105943679.7 106561538.3 140416297.7 117782346.9 128946175.8 124733669.1 114996364.4 151534733.1 120040036 121111384.4 142166499.7 129084172 67081401.15 68506117.72 120949407.8 106128264 115485202.2 80683312.84 129194243 140768098.1 150135032.9 139990939.1 121404570.3 73106527.22 133970520.6 91045168.8 141845725 133379844.9 120230607 96054926.08 101599151.9 85862117.94 59485276.5 62815403.89 31534645.58 29748136.04 71075376.42 72681335.45 26484508.94 25555422.52 63242904.01 72417128.64 70366236.73 116516338.2 103449052.1 108785024.4 107196889.5 105055426.7 123244843.5 96074147.58 101459963.6 157541588.7 112625296.3 132726368.3 131272492.6 162526126.2 124772055 148810882.7 130892648.6 134647156.7 81908464.99 74486571.4 134372895.8 148799402.7 116335803.2 124957799.8 110532647.6 110122816.9 132537231.4 126516042.9 104444978.4 118922853 126517769.7 124267244.8 139470194.9 128917170.8 117589448.3 136639852.1 137981797.1 132602909.7 79484284.72 69393489.68 27124486.08 26364560.11 81726217.66 88586639.89 25080490.73 26221904.27 66799766.33 70428101.46 128410297.2 128837778.7 151016273.3 138970333.2 122352701.7 113851040.6 109737363.1 146603641.6 95540835.26 108855342.5 105280255 106035648.8 103697732.6 108072675.9 130311044.5 114212127.4 113877957.7 137193848.1 77585501.27 74657467.33 149675328.3 142387982.1 135734038 118697384 121290869.9 120309338.4 135203946.6 119220979.6 125642143.8 130257516.5 114633060.3 117368169.2 144821286.4 118045228.7 129208718.3 135701697.1 133951730.8 121680566.2 62375034.13 55243118.88 18680276.05 18585611.72 84519287.22 69140110.57 30014676.26 32094141.42 73967715.29 77522907.82 125986952.7 148015553.8 133571590.9 133528417.4 132184313.5 131971329.4 88541372.4 89337259.61 115416735.8 136123563.8 119056366.2 113200751.9 124960523.7 132066584.9 110950026.6 125204743.1 129475507.4 79198800.24 70452653.55 122239603.3 109611417.9 88433600.28 116716472.7 108469262.8 109659881.6 137285479.5 119901709.8 124481627.2 131446201.8 120068077.8 122108655.2 122144701.5 120119756.2 137684575.7 119458070.2 60177022.72 71163922.33 30146701.77 32361290.56 74413232.23 139507516.2 - - - - - 331.2842 27.7 4 331.9152_288.4 764861.6669 790500.6683 984695.0027 308167.7122 1041750.016 1515679.235 2299662.331 1635613.292 1380120.392 1296139.552 999807.4808 1299930.508 1130472.292 1237872.425 1306994.056 1572069.634 1400363.44 567887.7211 1367512.622 1123792.109 1100710.316 635444.4503 1158000.137 1354022.449 1027227.153 1072291.126 1180944.046 597792.4855 1027244.172 1386648.556 1043010.303 855199.3247 1029588.207 815578.6127 1329283.735 1068044.69 1120999.229 961795.2281 1407705.929 1432557.143 996166.5246 1310095.59 1850935.384 1666773.439 1185921.154 789480.6697 743449.1979 684897.3595 504963.389 1002378.735 951705.7574 692951.405 735362.3895 1330967.389 1134064.88 1516849.042 830146.8549 1504923.909 1270586.471 1230539.464 1087147.94 1245987.971 870467.5029 747001.814 757465.5645 1250387.276 1340569.521 1363185.177 1988430.125 2095373.231 1673239.495 1645022.198 931974.1375 929088.9793 903587.0429 773911.5279 990440.4103 1625017.779 1150587.182 1103029.782 559968.0617 1303853.637 1947462.281 987919.5454 1111031.887 987833.9449 1489639.867 896677.8186 912039.0411 1039907.684 918026.0251 1286977.987 1173082.435 1333609.217 874991.4199 975484.7378 761103.446 917577.0428 993831.5688 910304.1169 1142868.147 1309166.788 932818.8851 1449557.596 1247676.325 725181.3938 1033738.403 1029012.09 1577369.54 1437449.911 1378870.995 1809587.994 1165693.295 2079916.114 1682626.901 1761096.103 1606166.042 1034338.926 1049388.073 1559119.804 1102925.677 1175382.171 1292868.201 753530.6926 976359.2129 968237.856 1109407.804 1833725.054 1503205.186 1696293.746 1482180.726 1239869.968 921052.1564 1169698.541 789195.3719 1150438.254 1147873.824 830152.7914 864163.5031 1075101.011 1094199.398 1215867.971 1256064.728 891443.5193 1423528.119 0 770822.779 806724.2534 1265697.774 1372998.667 979987.5524 1264059.099 1437388.289 1340755.154 1532055.749 1494270.862 1512042.958 1361805.419 1892151.347 1447176.14 1267881.174 960338.5927 1363554.185 1326444.576 1232751.972 666585.1935 1059372.443 1428245.021 1275681.251 863706.2772 1383148.713 1648618.186 1621120.037 1421875.715 1256946.577 0 912461.3658 829226.5705 1340275.502 1074054.629 832274.3262 900197.0853 1141020.949 1632802.351 1959225.711 1574990.349 1032880.664 870820.4357 385430.4398 456962.868 320371.0651 - - - - - 331.9152 288.4 4 331.9197_71.7 2207135.537 2842711.034 2792691.251 2442725.806 564607.13 538033.5834 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 603438.3174 588221.6048 0 0 0 0 0 0 0 0 0 0 0 257940.1518 0 0 0 0 175209.4129 0 473373.0381 537231.2945 2494673.508 2536852.028 3475976.666 3215336.979 1521051.91 1516639.697 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165089.5768 166826.9626 1294734.086 1431718.951 2976778.393 2509422.52 2069368.068 1953968.832 0 0 0 0 0 0 0 0 0 0 0 0 0 1839539.668 0 0 0 0 0 0 0 0 0 0 320995.1734 0 0 0 102694.199 0 0 0 0 0 0 0 0 0 0 0 225812.4969 255017.8525 2124858.495 2052173.916 2945536.706 2330425.698 2316459.587 2198652.748 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22725.96303 0 0 0 0 0 0 0 0 0 0 120539.4888 158024.0308 1942350.59 2086171.009 2517383.626 3007684.954 - - - - - 331.9197 71.7 4 331.9473_82.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 888201.5628 323803.9023 0 581493.1307 502936.1446 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375061.4114 0 0 570575.4122 0 0 1406995.527 0 0 0 364538.8125 0 813243.7473 401902.8648 0 202418.8905 1897226.909 114142.2796 157728.6629 0 0 409457.1106 200957.6928 0 1113807.207 768552.2312 641629.0471 0 0 0 0 0 0 0 0 0 0 0 0 71916.24825 867167.7262 0 1663613.73 1154754.915 0 384380.4649 0 1175010.368 197565.7445 0 0 591842.9942 0 0 274560.4327 0 0 0 0 0 0 230346.7042 0 0 0 365177.8044 0 0 450224.9636 0 1608420.247 443293.3408 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235026.9843 0 0 0 0 0 0 0 598017.8254 0 0 0 0 0 0 254867.3318 0 0 0 0 288963.1291 930068.864 566567.9341 365072.3446 0 0 0 0 0 0 - - - - - 331.9473 82.3 4 332.0051_249 740030.647 722863.8466 566266.0735 1235128.205 731365.7203 1033155.468 860298.9414 1090080.118 1175229.359 1270061.39 863742.2185 800375.3029 635125.3797 1079082.561 1826065.316 1048290.19 1028810.837 1074057.731 543035.2846 933162.3234 1212024.269 1009942.931 736592.8456 896280.4115 916181.087 760553.4182 918026.08 1991331.666 1350174.241 575410.7288 1429915.66 703117.098 1156948.566 553707.6488 1060122.786 935066.0277 693689.3815 1294509.297 614915.4815 846244.4449 1137795.622 1531883.996 1249860.162 1140579.691 1152886.235 760630.6859 1282755.49 1214032.923 909268.6755 452293.3308 1028488.53 761928.1102 1268994.667 947884.4073 702991.7905 1578984.101 1047916.761 964517.0809 1184360.58 1641061.702 895922.8396 1363000.124 1140383.768 741691.207 974183.5617 736715.6209 563933.2765 1086479.6 1053773.588 759840.3736 565070.9255 1264850.826 1130603.41 1118878.964 1077891.969 1192336.032 1235089.602 932622.3459 1589778.928 1159804.556 1220781.35 1113568.075 1221717.668 751844.4542 833159.7471 718218.4981 943568.2631 871241.4019 915180.2557 1084354.649 876515.8209 865080.5322 1097256.563 1690851.056 805785.8363 1029836.441 1003599.807 943969.1792 1180507.602 576621.9423 918991.5162 909746.7939 1495595.668 1079823.836 1529949.598 687122.7647 481018.6365 818634.4694 1289725.946 468982.134 824235.5032 1994718.193 784539.0132 998777.4816 913427.4073 1774201.681 595857.7957 872462.9454 441574.686 1182873.757 874271.6022 551309.3184 734622.5902 1357000.332 843441.3551 1153511.931 1225231.142 1073026.372 1233812.207 1783558.826 1313820.38 761924.8684 1117934.537 764309.1568 1412501.634 1125097.952 676502.2632 1015298.372 1027140.359 1124187.689 651613.6154 1046643.918 1089211.972 825599.4137 1475505.268 950522.8513 1326293.18 1264209.451 772537.9107 456001.2315 644492.2488 1093749.667 1337562.996 1198733.012 1132700.756 1321295.566 1073051.935 1043774.213 467994.5561 616845.4616 1148464.097 766720.7729 875775.7081 965854.7925 0 647481.6207 1172605.253 985649.8299 1338751.713 1300807.787 1603113.001 2114641.787 513288.1713 1013579.935 609240.854 272412.4865 983627.0509 1207905.332 604448.1221 1484680.864 1008565.417 980718.4821 1095097.623 1110346.056 786859.6456 1155625.134 1144575.75 1196396.487 1057236.867 847032.5024 594290.6139 C14584;C14949;C14950;C18398 Chlorobenside;4-Chlorobenzyl 4-chlorophenyl sulfide;3-(26-Dichlorobenzylidene)amino-6H-dibenzobdpyran-6-one;3-(24-Dichlorobenzylidene)amino-6H-dibenzobdpyran-6-one;Dichlofenthion M+ACN+Na;M+H-2H2O;M+H-2H2O;M+NH4 Multiple NA;NA;NA;NA 332.0051 249 4;4;4;4 332.0383_88.2 0 0 0 0 0 0 0 0 768533.8851 0 285907.9518 1163258.836 0 63401.71964 0 311315.3861 339073.6621 0 0 0 265154.3212 0 0 0 0 622667.3884 0 0 0 0 0 94737.17302 746717.4527 0 0 289079.4977 479277.1656 522116.3008 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251698.9224 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 634103.1417 0 0 281521.1252 0 0 0 2642649.055 0 0 243070.4197 0 0 0 0 0 0 0 299829.5482 0 297842.4468 0 0 0 0 0 0 0 0 0 0 1023381.317 0 33987.84026 0 0 0 0 206698.338 0 0 374554.6027 0 0 0 0 0 0 0 0 0 0 0 147680.0543 106924.0622 0 0 0 0 63296.43928 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 129737.7038 0 0 0 0 0 0 0 0 0 0 0 0 0 114658.9826 0 849483.0233 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C17113 Furocaespitane M+ACN+H Unique NA 332.0383 88.2 4 332.08_76.7 2337855.753 376726.2399 0 726969.6359 854726.6763 677149.1732 0 0 0 0 0 0 1005852.488 0 0 0 0 0 0 0 0 0 0 0 938935.0313 463123.0329 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 897258.5466 436451.2682 633722.1904 987153.8135 1378375.008 352487.4892 527881.4011 0 0 238083.6831 0 0 0 0 0 300912.3055 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1316785.579 0 0 0 0 0 0 345115.2293 400060.9597 495122.2826 601483.8666 315418.5658 311278.6491 0 704523.441 0 0 791846.9433 0 1117524.906 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1440519.473 0 0 0 0 3558240.451 0 0 284431.0991 304305.5501 0 0 0 0 0 0 0 0 0 0 473198.5027 0 804241.8126 429788.3688 473911.0672 467273.9835 574366.3869 0 38377.20714 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142062.181 0 0 0 0 0 0 0 0 0 462857.9343 0 0 0 0 0 0 0 0 0 644773.8441 595559.7256 1743238.485 C06921;C07752;C08109;C09238 Clorazepate;Clorazepic acid;Alendronic acid;Alendronate;(4-Amino-1-hydroxybutylidene)bisphosphonic acid;Loracarbef monohydrate;Rutaecarpine;Rutecarpine M+NH4;M+2ACN+H;M+H-2H2O;M+2Na-H Multiple InChIKey=XDDJGVMJFWAHJX-UHFFFAOYSA-N;InChIKey=OGSPWJRAVKPPFI-UHFFFAOYSA-N;InChIKey=JAPHQRWPEGVNBT-UTUOFQBUSA-N;InChIKey=ACVGWSKVRYFWRP-UHFFFAOYSA-N 332.08 76.7 4;4;4;4 332.0911_74.7 0 95133.40242 0 0 0 0 0 0 0 44171.5584 0 0 0 0 0 193210.6758 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 437067.4664 0 0 0 0 0 29436.51204 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 56668.33643 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356556.3693 362084.916 0 0 0 0 0 0 0 39741.11074 0 129080.7819 115821.773 0 0 17841.78062 0 40340.54604 142766.5983 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 70722.45123 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126053.3401 0 0 0 149366.7023 0 0 0 0 84670.58379 217515.1132 0 117978.0127 0 0 0 0 61775.97184 39649.33512 0 0 0 0 0 0 0 0 0 0 214423.2337 0 0 0 0 0 0 0 C08716 Malvidin;Malvidin chloride M+H Unique InChIKey=KQIKOUUKQBTQBE-UHFFFAOYSA-N 332.0911 74.7 3 332.095_71.9 0 0 0 0 57598569.25 60452886.86 24884928.08 22545824.36 44356074.87 36501626.38 32962516.52 65128645.62 71680070.48 33007855 35757046.91 35301185.4 42934879.7 19130754.55 36809456.66 12072934.43 43340122.04 31289264.19 39282015.8 59790196.55 62609054.9 62227908.91 51433687.03 56755523.63 33925389.78 86184040.23 59332235.16 61256824.87 57706225.35 36697066.97 34913294.13 92489338.41 95686758.06 48996420 31444218.63 68909988.63 41582907.5 62316603.17 32617139.43 33686157.63 67554247.19 69272862.37 0 0 0 2448494.376 1972886.279 0 21077579.06 21703090.25 32369028.76 15119060.88 18632541.35 26276843.78 35852774.24 52365272.65 29592872.72 41146237.55 67654348.75 31476380.93 22023052.44 24491403.81 19463361.92 47986887.26 54761395.7 59645685.97 25139821.11 92735241 24985098.53 25019736.58 110318563.4 30047684.59 41941049.44 28949479.24 39244293.33 80791508.39 39352452.65 42750505.35 57571580.87 100210110.6 21850606.6 77813871.75 65032246.35 53886937.21 38511412.89 69694014.24 36672592.93 67810425.03 64244593.2 63062706.66 2000101.626 2325432.958 2555823.877 4708842.851 4557965.546 4494469.015 19860509.31 20536684.4 41621262.21 32685611.26 55327577.25 15433994.7 41341469.39 22019938.43 24471608.58 141871705.9 58137525.19 20134688.09 70692663.87 33625221.45 46618657.38 28387712.28 38552090.82 52503444.43 36903036.6 38723430.14 23650713.11 23563849.51 30651160.18 46545023.06 78119136.44 49084758.94 39460652.16 40114924.92 71865946.02 63508413.85 53659541.84 48447358.5 106012133.7 36274240.76 69165894.79 39093794.21 43584373.63 43267098.62 20119191.8 43128973.91 62501025.73 60519118.24 4304430.222 4150196.742 4700709.152 1633380.545 1589521.491 1543089.334 16814864.89 18413305.42 37492435.47 17561578.83 26868989.3 33821086.13 51990194.98 39282993.44 49986169.13 30659450.41 37735719.38 70505985.37 53894802.27 58030751.13 56034011.23 38472293.89 33312831.09 83803228.84 26972625.41 20908617.82 20977133.88 64220819.31 51195173.23 36579483.28 21424503.22 73597854.48 62824500.99 92450367.31 69590957.8 40934155.25 39042085.7 68637004.17 63750481.03 77661832.25 47589295.41 36974941.28 93490231.57 61428546.44 62410207.13 2098365.986 1458017.016 1912964.447 2042770.48 C05247;C07498;C07590;C09364;C09372;C11185;C13796;C14871 10-Hydroxydihydrosanguinarine;Malaoxon;Rofecoxib;Bicuculline;Capnoidine;(-)-Adlumidine;Nuarimol;SR95531;S-(Formylmethyl)glutathione M+H-H2O;M+NH4;M+NH4;M+H-2H2O;M+H-2H2O;M+NH4;M+2Na-H;M+H-H2O Multiple NA;NA;NA;NA;NA;NA;NA;InChIKey=VKLQBAQSSOPXGF-YZYOREDDNA-N 332.095 71.9 4;4;4;4;4;4;4;4 332.1492_15.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1962300.901 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1137272.817 101967.641 132637.3805 0 4359935.76 142056.5812 0 0 0 0 0 0 0 0 168697.8109 0 0 0 148630.9212 0 0 132498.4308 162671.1263 0 0 0 113301.729 0 0 0 0 0 0 0 0 0 0 144667.1446 0 0 0 0 0 0 587833.9443 0 0 0 0 254621.203 0 169060.7008 0 0 0 0 0 0 0 565455.6017 0 0 0 0 0 0 0 0 0 328214.883 0 0 0 0 304290.6577 671160.1761 0 0 0 0 0 0 0 0 140762.9262 0 0 0 0 239900.8972 0 0 227690.7512 578962.4282 322925.778 0 0 0 171347.0254 0 262749.581 0 345343.5375 0 0 0 0 0 0 314767.7755 0 0 0 0 0 0 244906.4342 0 0 0 0 0 0 0 0 0 0 1322626.824 0 0 0 0 0 152279.8944 0 0 0 0 0 0 C08517;C08536;C12179;C12237 Ambelline;(3alpha11S)-12-Didehydro-37-dimethoxycrinan-11-ol;Pretazettine;Tazettine;Sekisanin;2-O-Acetylpseudolycorine M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA 332.1492 15.7 3;3;3;3 332.1563_45.9 0 0 0 0 0 0 0 1083270.914 2116984.763 0 128318.4469 15337812.62 63281966.06 0 1030750.889 1175277.476 6454115.891 591699.5716 223095.7545 429211.1284 2187556.531 0 4886561.683 3481449.098 0 0 2324960.404 2304692.605 1350919.453 0 0 0 1797645.826 2795381.75 0 1332422.622 7913885.82 2106542.481 0 250044.9337 0 1890520.387 948332.1038 1811723.099 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17078218.49 0 0 0 0 0 0 0 1762866.802 5551688.662 1833160.915 0 0 0 0 1644662.769 0 0 0 0 328425.3369 0 0 2982610.975 3320639.598 0 44301163.75 0 0 0 0 0 2544362.525 0 0 0 0 0 0 0 0 0 0 0 0 27209986.7 0 0 0 0 21477613.98 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6656372.288 9268725.468 0 0 7397280.006 0 0 0 9708595.847 0 3550614.372 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2003805.045 6715357.069 0 0 0 0 0 0 0 0 0 0 0 0 0 2270542.027 0 6833086.663 0 0 0 0 1273294.877 0 0 0 0 0 0 0 0 0 0 C03406;C10967;C19063 N-(L-Arginino)succinate;2-(Nomega-L-Arginino)succinate;L-Argininosuccinate;L-Argininosuccinic acid;L-Arginosuccinic acid;Fluperlapine;Isopropalin M+ACN+H;M+Na;M+Na Multiple InChIKey=KDZOASGQNOPSCU-WDSKDSINSA-N;NA;NA 332.1563 45.9 4;4;4 332.1938_17.8 0 0 88457323.67 85187944.93 1047329.1 0 761554.2398 2126013.416 0 0 0 0 0 0 0 0 0 0 0 669295.8572 0 0 0 0 0 718305.0973 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5353368.564 0 0 76455402.74 77167691.95 713441.7876 958961.0072 87024426.55 82222143.78 1132818.447 1038929.886 2196923.565 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79256938.4 79909609.63 1095191.378 0 78573695.72 80547091.53 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 77190320.48 71050436.08 0 2217415.591 86998988.2 84999522.34 2261312.8 2142696.99 2084632.808 2118104.656 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2842747.721 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80076084.81 81550787 2240528.449 0 C09069;C14162;C14529;C20632 Carnosol;Gibberellin A15;Dicyclohexyl phthalate;Methyl gibberellin A9 M_[+2];M_[+2];M_[+2];M_[+2] Multiple InChIKey=XUSYGBPHQBWGAD-PJSUUKDQSA-N;NA;NA;NA 332.1938 17.8 2;2;2;2 332.212_94 486654.6964 0 0 0 618471.7381 495668.3432 400091.3493 0 0 438060.7346 0 619313.3958 0 652633.6242 0 713452.4245 856157.9844 772620.8258 650562.7774 809988.4175 1013373.492 1162743.89 1142533.132 1088070.273 467785.745 641094.3946 1306935.114 694431.996 1101804.701 1559710.7 0 846635.3503 911823.2122 1053416.772 1155713.77 1415432.613 571765.4486 1179759.914 1174692.291 1081404.978 625096.1924 626630.6215 1008631.376 657653.8542 454447.8396 821888.8148 0 859681.2737 1377612.419 459761.5047 696479.8948 0 1005651.728 1116050.165 1463830.759 1156055.3 1030779.327 1305289.698 774275.5834 912986.3503 1135951.794 1056500.965 665852.4011 1371465.343 1033530.701 1106230.962 1105625.332 1405805.801 0 0 0 1708202.634 561286.8134 693692.8535 614010.009 0 992250.4609 1093560.161 1131793.702 804003.5483 956157.8482 0 856431.5971 919788.1007 1348936.462 535973.9228 899943.1825 808319.6459 1029860.181 924354.2259 916886.5674 1200758.886 1019313.723 754276.226 355810.6427 740318.5491 946061.1544 1219266.894 751908.4844 0 973613.4078 838439.5975 461834.0647 616415.0645 1506390.972 1065569.76 841723.7661 1175577.5 875040.3431 1009007.539 427510.0989 858207.2018 775208.0424 1097549.922 1409565.328 0 842298.7311 740593.64 1328954.286 843076.06 1057465.598 1099278.14 1501524.265 1069805.741 1040377.286 695242.497 858894.0577 959420.9692 1272242.877 0 492619.245 0 377660.9725 572841.2536 969677.2799 985211.3034 1105575.059 1207072.062 987443.9546 1034274.977 1117411.877 797609.5178 1485205.897 0 709266.5451 846316.6862 0 980739.4827 837479.5008 1175394.191 767373.592 994166.973 835051.5555 917582.7033 356055.1223 954705.8563 788404.991 1130346.745 1279631.444 828607.7551 355457.3209 792928.0433 0 733930.6536 1150382.898 1098035.27 936457.9698 1083364.851 751318.5779 839759.7083 992766.0318 855221.4356 1169404.034 785887.5312 1810580.863 1379273.721 945408.177 819722.3097 244307.9899 1017472.197 1243114.499 514355.1013 649484.362 253468.3617 1469813.228 937312.639 618265.1202 0 584474.3984 814980.9977 914803.5497 C07774;C16991;C17567 Azatadine;Magnocurarine;Lotusine;(-)-Lotusine;D-(-)-Lotusine M+ACN+H;M+NH4;M+NH4 Multiple InChIKey=SEBMTIQKRHYNIT-UHFFFAOYSA-N;NA;InChIKey=ZKTMLINFIQCERN-UHFFFAOYNA-O 332.212 94 4;4;4 332.2124_242.1 0 0 0 0 0 0 431362.846 0 0 0 0 620119.6913 0 748818.479 0 600896.6758 631268.5697 496488.0082 747560.3465 353699.0973 894701.6594 508390.6456 453005.2855 415432.9042 633390.7479 670056.5055 550838.6903 552343.3271 633719.8471 972300.7407 0 843498.2291 507687.3079 821840.5832 449683.8798 413661.9147 803836.6436 687091.555 549671.7965 683986.2408 599753.7921 701090.4396 626675.2658 462097.7736 943669.9036 520333.62 0 445047.0374 416931.4584 510981.7198 336372.8532 0 640693.7267 511360.6055 520114.36 547327.3959 833352.175 789529.7971 774233.6094 407182.3578 521680.591 786578.7553 414078.8795 883633.1134 313844.4708 561642.6379 522765.4658 770975.156 510157.762 379687.8014 0 562457.2969 720044.5691 552571.9906 940585.9406 334363.738 270311.636 584045.3937 520348.1095 535005.0415 891489.7949 671466.2459 377528.2624 582881.7515 0 620423.5248 426183.8943 839498.5833 679493.9547 799765.5452 590743.1737 774031.5856 596998.7988 647922.8218 671679.9389 776187.478 535193.208 627228.6605 690636.2161 0 571403.3076 417911.6965 521608.3884 442357.3288 872947.3526 981966.9507 426886.4346 136714.0965 354241.2537 274048.0486 543974.401 596140.8947 717489.6777 406651.4691 608857.8621 658510.4772 714236.6485 653912.1877 447955.2604 324227.3964 560689.138 775299.9405 764389.3243 455844.1115 705372.2719 492446.4388 599446.629 385138.1627 819964.7268 0 459615.5682 451098.7265 0 941884.1633 618868.0179 668734.4884 635305.9727 495081.6991 733181.774 745517.0279 633156.878 1096280.387 706761.1339 0 376910.2414 474699.4166 0 158411.5679 854422.9821 528861.1715 753515.5246 471348.381 607613.9894 641501.0672 596841.9272 853933.8404 864385.2245 957913.6056 742831.3421 443231.1863 633539.8291 470546.1885 0 652292.0318 586910.194 840849.3812 708303.5716 366370.6008 670824.701 580777.8486 574467.4225 519338.6592 353779.9262 405463.805 616879.1633 483549.4004 714892.8914 559219.7962 430577.1719 509675.8711 427430.9126 343822.3265 375802.2488 537823.9066 457396.4 454764.9831 844482.6267 0 664974.5656 652833.2381 658149.1312 C07425;C07774;C16991;C17567 Pergolide;Azatadine;Magnocurarine;Lotusine;(-)-Lotusine;D-(-)-Lotusine M+NH4;M+ACN+H;M+NH4;M+NH4 Multiple InChIKey=YEHCICAEULNIGD-MZMPZRCHSA-N;InChIKey=SEBMTIQKRHYNIT-UHFFFAOYSA-N;NA;InChIKey=ZKTMLINFIQCERN-UHFFFAOYNA-O 332.2124 242.1 4;4;4;4 332.2431_15.3 8742438.396 7993383.797 10679993.88 8810494.95 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10511432.58 11738432.75 10581303.06 6674034.404 12041660.1 14305725.12 367675.5018 0 0 0 0 0 388659.2029 379613.0006 0 0 393416.2395 0 0 0 0 0 0 0 0 0 0 377954.565 0 0 0 0 0 0 0 0 0 398064.1411 0 394129.0118 473447.7674 0 0 0 449380.6085 399898.5505 363361.2717 421143.3403 10195624.58 16492329.64 9397743.348 10247985.11 13641775.74 16674255.1 731242.2204 770580.459 794916.565 821043.2709 0 0 811369.1788 673016.4095 749340.8837 0 898739.6258 0 0 748325.5053 0 0 0 0 0 806610.0074 711411.0264 746902.192 724166.095 762304.586 666914.8067 0 817725.8705 833868.0224 0 0 0 0 794862.229 792116.1863 797924.7479 740493.0308 789114.8473 817725.8705 0 0 705872.6931 706192.2802 16556214.46 10498395.75 10870321.21 7199118.488 13192083.05 11230257.59 558588.4002 552787.7138 541519.3063 558419.8622 568846.6076 0 0 604939.596 0 0 0 585039.441 567233.1648 0 0 523327.9962 599617.1189 0 613887.3521 558460.1127 537874.5015 0 0 0 0 0 0 0 547284.0242 561820.9379 0 610607.5416 0 0 0 525696.263 0 0 0 13884546.3 13228174.16 6922294.874 16672868.95 - - - - - 332.2431 15.3 4 332.2513_26.6 2297587.032 14304082.05 11064516.3 13098089.5 985290.9342 1188538.215 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1333250.507 1787119.887 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1843855.512 1958308.391 8245210.471 9014138.364 10070903.23 10154575.33 9645392.703 10594585.73 852112.5132 637004.8863 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 141850.0372 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 578715.6684 901935.2777 11254526.98 10679000.34 10228462.04 10619929.76 10668345.41 10044164.82 796819.8223 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 54225.91913 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 464625.2351 693643.1993 10914784.76 9299972.085 9699399.514 11634945.84 10168085.35 10316390.02 1183413.568 1380443.588 0 0 0 0 0 0 0 0 0 0 0 0 0 1332020.21 0 0 0 1212718.213 796072.5424 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1344222.346 1669934.746 11706429.21 11163055.39 10584044.68 3553583.7 C14833;C14835;C14837 91213-TriHOME;9(S)12(S)13(S)-Trihydroxy-10(E)-octadecenoic acid;(10E)-(9S12S13S)-91213-Trihydroxyoctadec-10-enoic acid;91013-TriHOME;91013-Trihydroxyoctadec-11-enoic acid;(11E)-91013-Trihydroxyoctadec-11-enoic acid;910-Dihydroxy-1213-epoxyoctadecanoate;910-Dihydroxy-1213-epoxyoctadecanoic acid M_[+2];M_[+2];M_[+2] Multiple InChIKey=MDIUMSLCYIJBQC-MVFSOIOZSA-N;InChIKey=NTVFQBIHLSPEGQ-SYMVGPSASA-N;NA 332.2513 26.6 2;2;2 332.2874_26.2 33709051.54 15698371.21 4251595.524 12028056.1 15181535.83 14473286.5 22742869.47 28227796.64 25627600.44 26463504.04 24079325.34 23652859.42 20657714.96 20379420.83 28150666.19 24560793.48 25615033.94 24069975.21 22847406.39 29254727.78 23456376.3 22987542.57 27643530.25 24730038.02 13084480.74 12976764.86 23051423 20510610.28 22072327.82 14860986.77 26245313.05 28076809.35 30056055.81 27975284.44 23478763.91 13648358.52 25144464.07 17391640.08 27754905.81 27311168.31 23722295.72 18209637.61 20053542.58 16008777.85 10988396.85 12264177.67 2159943.659 714325.3247 12346205.93 14573034.6 2773255.13 1469493.217 12990507.51 14515412.62 12061162.35 22623263.04 20884151.45 21514835.65 21983384.15 21388637.02 23067114.48 19831883.55 19624716 30290800.65 22704070.11 26372218.79 26264101.89 31046646.89 26045203.88 30124749.55 24991420.4 26661391.18 16752847.89 14426206.66 26560029.17 28534025.7 23160392.77 24083551.79 21238928.64 21566591.26 26363489.99 25868787.83 20308911.86 22695213.2 25198306.85 24302612.3 27600947.63 25314614.93 22942437 26661007.21 27469483.48 25943751.45 16179299.48 14488554.25 1385364.401 1318532.991 16438490.29 17640428.8 1686764.3 0 13963206.92 14532995.89 25364836.73 26056005.14 29306447.22 27473572.28 23939437.3 21475443.18 21346801.79 29606613.61 18641788.74 22644072.29 20595840.21 20958179.7 21538118.31 20943567.64 25461739.47 22703025.93 21554796.04 27117314.37 15536690 15929299.06 28580184.76 26077818.25 26959108.34 23060301.37 23465630.45 23889829.44 26059362.56 23984511.4 24955443.95 25587292.29 21219427.25 23597476.5 28765147.16 23134368.09 25506536.65 27535152.84 26054512.17 24225311.62 13360669.52 11806993.77 848993.77 598863.7501 16750229.69 12523454.39 2904093.349 3116532.47 15054105.71 16036029.56 24510705.69 28483834.24 26803880.92 25512917.8 26261318.92 26406010.73 16816303.3 16671075.59 23592918.98 27127785.96 23345974.32 23509502.23 24860382.44 25681643.72 21268217.57 24111971.22 25264832.42 16025848.63 14318315.27 23951660.12 21816213.23 16966443.93 23941327.98 21129809.27 21807422.74 27803147.94 23120243.9 23458190.13 25471706.16 24742730.08 23686524.24 23528206.61 24685610.11 27385250.78 23601198.84 12431469.81 14719909.66 2876824.022 3036422.392 13383994.83 28306626.01 - - - - - 332.2874 26.2 4 332.3311_18.8 0 0 0 0 174104.9033 562824.5745 879082.3196 0 0 0 0 0 3432044.269 0 0 0 0 89716.40657 0 0 0 0 83597.45152 0 424034.7605 902624.3469 5845153.394 0 0 0 0 2958448.269 284470.988 0 364799.6917 0 674569.512 0 0 0 0 111510.161 0 0 1100570.888 1639129.431 0 0 0 248349.6022 0 0 487777.2428 522765.5534 279327.2854 637908.5002 0 305886.8391 351513.0178 0 306250.7929 271255.3478 445885.6683 1452041.57 0 0 429730.1184 7776502.033 0 0 0 0 570849.5328 565126.7099 0 0 0 2482099.272 0 0 0 0 0 524403.9018 0 236600.1366 0 344281.936 325163.4233 531930.9278 233632.819 456410.3105 476995.2015 409037.7461 320972.5795 0 0 842016.7789 0 0 1588996.44 1243526.467 0 0 894080.3843 1826024.572 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2732907.803 2309557.221 0 0 0 496531.4436 165639.2583 0 0 0 0 0 0 0 0 1099614.021 698636.5297 522665.022 465559.2688 0 1984040.766 1649935.652 0 0 442025.7708 158601.1237 0 0 1511504.388 1804566.033 0 0 0 0 0 0 0 0 0 0 0 0 220814.5728 41615.62705 0 0 0 1355698.654 1143594.645 0 0 0 0 2513340.097 0 0 0 165871.7618 0 0 0 0 0 2711416.508 2428983.85 1019785.087 1335796.607 0 0 0 1252188.666 - - - - - 332.3311 18.8 4 332.7503_56.3 10780090.07 36621326.26 26560010.89 27482732.73 17288055.58 17789530.02 13548388.64 15662985.13 13977287.53 16003231.24 16902452.55 15398829.77 14332702.55 13107495.19 15796719.98 17983252.87 17110440.89 14466304.1 15840140.37 11942310.65 14745996.81 19464689.52 13113189.01 15837201.42 17821329.19 16897292.95 12996706.04 13600460.62 17804133.77 16163081.49 13647739.37 14584526.37 13354550.28 16553034.04 17193048.69 12396300.6 11185514.72 15280667.31 15116631 15905731.44 16094954.72 18241391.62 19881137.24 16067538.85 17038726.73 19681090.44 30038994.34 28912945.38 37736709.49 37177010.84 27657489.21 26145415.88 11710514.48 12219675.08 16089824.21 16197442.05 16904352.75 17001836.03 16038350.22 11009841.79 18128509.03 17951167.64 19461949.03 17943701.14 13377900.7 15714821.99 13727225.79 17259984.81 16006718.92 15836478.95 15346188.07 18695194.24 12008650.69 11400917.93 15078364.99 18869314.25 20389954.38 12835923.46 14785161.74 16111175.01 14747657.08 15451252.91 9583686.911 17791348.2 16197527.07 15728383.09 17118717.39 17034208.05 16102144.57 14394775.99 16328152.72 14614983.96 16006841.17 15139025.53 26114397.13 28494113.93 36077784.94 31901781.13 28159250.35 30291152.63 11134639.55 10689507.17 15672851.7 15285076.9 15213453.92 15609923.35 13990725.9 22141445.29 13144013.72 10881023.4 20045115.88 13439977.4 19047034.72 13946469.37 14422420.53 18396728.72 15908764.62 16433450 16692278.7 15172408.15 11273169.01 10634125.53 11756406.93 14545549.99 19400126.95 14650955.08 15943114.81 19592022.17 23734035.42 18326182 19286442.25 15911252.27 20386051.38 11361726.3 15630887.07 14061090.96 16000188.15 13869989.33 20333337.48 16582080.37 12141259.51 13234775.99 27700292.62 28289582.4 33905007.43 29859070.36 24797803.78 28179247.21 12264655.29 13023683.41 16131454.43 13125214.58 17750335.27 15090675 14953516.21 15337314.29 15302054.71 15290635.64 15337115.85 15906280.85 16472349.23 19835560.27 15656010.35 14978815.31 14539953.38 15310621.39 16726676.99 11970881.46 12731589.33 16806308.27 18591933.55 14212560.72 13647377.33 13492133.7 16998542.1 19481628.04 16243298.52 14371431.82 21091149.81 13631435.95 13217130.59 13932867.38 14786861.65 16441855.86 18360658.66 14852911.75 14752945 30609393.74 32102370.69 31979324.28 15974698.96 - - - - - 332.7503 56.3 4 332.8346_51.7 107134.0676 7117978.154 3283022.489 3326812.245 279293.2806 48841.60021 602734.8459 295939.8032 79143.61789 622786.3976 987734.6186 181370.4028 221823.7792 279438.6615 857907.7217 0 612705.0935 651401.4814 529859.5384 328676.863 141012.1508 807582.0336 301890.3451 462303.9298 479597.1103 420855.2625 432669.3053 853368.2296 521735.5461 563281.5636 306538.0821 643969.3664 1001753.742 846242.8085 527342.0239 392697.0565 1131028.402 0 227473.6017 550626.6311 534263.6072 972052.3428 862524.5316 255859.5438 157734.9368 277098.5094 1868980.89 1191077.389 5153865.856 6701645.136 2635435.896 3447073.831 0 0 422296.758 1016019.621 224236.4565 466386.4052 558328.0379 106102.6561 818750.0913 1317311.189 1043147.136 745183.244 984713.8075 988785.1231 425616.7655 1777498.529 158762.1158 321510.5625 861042.1725 256730.8592 0 0 110815.866 689048.7271 393170.4301 376177.9993 234813.6851 485123.2848 218808.4098 208031.992 229555.4635 361658.5073 197780.5735 195123.4079 883513.5228 0 0 493233.7464 203846.2128 414683.8019 0 0 0 1570220.349 4254663.643 5393541.273 1716605.121 0 122180.0258 0 588455.2115 648278.4866 1046498.499 576694.7838 3165802.829 823599.781 596096.1486 1758685.877 2055562.598 0 343142.2435 841823.0017 588055.7286 250201.5512 394795.4791 555633.865 862797.9797 1437483.904 0 0 458463.4231 1154127.035 0 454918.8386 1004722.786 0 356327.5407 483643.5963 261124.2925 999587.5885 783757.7347 0 419551.1427 0 223708.8925 317882.032 429708.2083 506205.6454 618302.8657 0 1109944.744 1241513.215 5949375.004 5702847.141 1002401.346 1583648.678 0 0 731581.3169 0 443289.0954 571457.452 0 739797.2282 0 0 0 0 0 1114911.919 2162959.165 915314.8782 488187.3052 751233.5976 725819.7543 76699.0922 0 848379.7701 1529510.513 796948.2911 0 643370.9887 0 397776.5989 0 713968.2631 1089981.296 184989.8828 1054968.346 1409150.175 947456.4916 0 0 206388.4733 0 2079182.243 1702416.161 5517594.654 0 - - - - - 332.8346 51.7 4 332.8399_55.7 27459991.86 18323103.97 16452079.63 21524138.18 34079047.21 32851826.95 38299742.49 38771415.81 38528621.47 39463407.64 40827538.62 39640513.64 34305462.2 44193745.76 40178336.65 45493126.87 38891530.12 44179083.89 41738003.84 39953638.48 38205364.71 44577245.4 31584648 39656691.51 36193068.35 32353018.9 38980346.94 39803208.8 43434624.08 42817489.42 40869626.6 42161232.16 37792730.66 44441228.86 43024408.74 44542033.88 40367934.55 41261021.9 32657492.06 42379179.22 39767715.74 47854735.47 41246725.91 45862249.8 34408787.98 39267077.66 21781253.78 19428937.4 19038567.2 21367020.88 22193984.4 21418002.84 34777634.9 35095527.05 41816421.51 37139983.92 34104629.35 39407407.41 39342144.94 39215250.38 41487934.93 41262272.94 45293921.39 51499062.56 43149688.05 40846423.43 40447098.92 30987016.4 38409960.21 42455274.65 49414391.99 39564571.05 33177848.28 30772204.5 36376352.07 39740710.63 39141796.2 36593664.13 39258971.91 39874998.71 39663504.85 44190635.42 44580479.42 43425747.37 40907179.23 43696903.82 38598369.71 38862977.67 39722633.38 42390294.65 42535811.71 41616898.12 32765382.33 35051986.48 19063638.78 18569177.57 18618962.08 19411753.31 22031328.24 21935908.49 29709647.17 31608382.8 34642578.26 39498284.91 46154336.5 41007349.93 41160683.72 46652432.43 46260406.02 43217123.35 43947935.35 40998649.58 45846066.63 42163252.12 36842019.06 42861589.89 39700160.69 40964918.49 35802830.12 41676003.6 28687391.95 28197387.31 39432725.35 39775279.16 45616490.51 37096340.4 40887706.16 36552240.09 44978972.74 43528560.11 44655503.42 38084438.28 48472402.25 36375276.87 44430961.8 41683429.93 37626383.99 37421490.47 41040900.56 38772788.54 28972690.28 29361779.08 18373680.48 22356650.69 19397895.56 22543764.41 27012856.49 24492479.17 28937699.75 28872939.6 39806384.18 42385969 36788167.9 37668836.29 38324463.14 40340702.84 42913333.85 39808091.19 38330223.85 41411373.76 46802874.24 48024639.64 43675172.76 42470201.27 46577547.91 39915429.53 38447408.87 28737946.67 26831760.4 45378318.37 37914211.87 41690732.55 34392662.58 36711486.98 42356762.79 55015568.83 43105599.44 37509409.87 32579897.79 38717483.62 39919653.11 35736489.76 38895074.5 42047154.48 41760168.62 34372304.85 34942387.48 21975381.87 24105650.68 21807849.04 26630498.5 - - - - - 332.8399 55.7 4 332.9127_72.9 879896.4899 0 6700123.331 5477463.876 50903.64208 158166.2737 0 0 1845265.05 0 0 1833292.082 1017745.104 0 0 2494005.546 0 0 0 0 0 736809.6257 0 0 3833863.187 377757.1015 0 0 0 0 0 0 1281653.969 0 0 0 0 0 0 0 0 0 454527.3388 434949.5902 2450053.195 2359043.684 9062738.95 7648058.553 3312497.921 0 3323146.334 5012821.12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2277819.384 3274031.254 0 0 3134656.534 4107737.955 0 0 5342047.697 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1988266.241 3062682.01 0 0 4070255.847 4379447.176 0 0 1757643.81 0 0 0 0 0 0 1391236.579 0 0 0 0 3529117.992 0 0 0 0 0 0 1454053.47 1947761.679 0 0 0 0 3636179.71 0 0 1308865.415 0 0 0 0 0 0 1749721.992 0 3146668.604 5058278.226 0 400350.4376 - - - - - 332.9127 72.9 4 332.9153_13.4 188258.4857 110355.1976 0 113295.1237 100868.7235 158769.8674 233676.1927 176794.1049 199188.4114 152802.3477 0 144244.5158 205108.4005 184824.0302 157689.9721 179452.4385 179334.9852 161899.0709 203224.9212 148887.0937 0 222201.2495 232844.0903 198564.8099 274539.8344 236301.9943 230548.8904 0 205262.6109 226776.017 197605.3255 249103.1469 210732.6437 232125.6389 219297.0241 223760.6757 247787.0774 229857.2674 193099.0021 141179.954 165322.9641 179795.9264 138568.0947 101154.1183 203460.673 176337.3886 203247.1022 0 111095.4075 141693.8324 146038.5739 0 169998.52 177057.4631 165797.6655 170525.343 188081.7115 143137.2788 217934.5641 161293.4233 221792.9972 208498.1876 215215.3823 190300.9902 206492.1147 114917.389 211035.5253 153509.7958 197162.0719 151605.211 218041.4362 172466.2697 239381.1312 256069.8705 172743.8141 221749.6561 207412.9108 163051.5637 0 113281.1959 166551.6926 193576.8761 185044.3362 0 176476.5311 216860.459 203448.144 231206.3571 119750.5926 238423.3202 252278.7372 201527.4072 210518.9319 216218.688 197151.8424 0 181997.5389 210379.8381 0 0 243385.4984 265911.4725 0 232644.3715 213323.9053 211506.8925 228784.8535 229933.5585 229607.9831 138538.7988 173988.521 171615.5383 182242.2849 169278.0952 164936.9544 0 179758.8027 199308.2338 149580.991 210533.4345 277533.7362 293633.5801 0 190382.0771 187821.5925 0 174854.5432 164039.8861 175755.6966 144593.6016 144263.9412 146301.5445 171402.3008 166816.8763 173320.6217 203934.9169 153982.1815 212817.3639 178598.047 207613.0604 250841.0513 205066.0563 179104.5883 174545.3079 130990.1077 168675.5292 150854.3538 157091.7195 234376.736 273303.6749 192206.9519 244850.2453 279176.6281 257169.8881 235933.716 224152.4654 217786.5193 218341.6696 222692.0729 220229.546 236156.4465 245165.2976 206133.849 159318.1096 184700.5408 219231.0678 0 233458.6967 277079.4278 199032.0699 58552.24942 106910.3437 125314.7011 143677.0109 141615.4596 124952.7261 164832.744 147673.0566 0 153281.5364 167629.6713 148751.0596 148322.0522 156430.2315 163211.7785 139952.2941 173469.87 0 0 159802.8758 173155.1223 - - - - - 332.9153 13.4 4 332.9218_86 4083265.346 9212611.178 6741728.752 6609060.291 0 0 0 4527962.997 0 1922661.228 0 0 81639.50788 0 2950955.438 10264732.87 3041222.431 0 3165241.659 0 0 6176528.088 0 1613307.114 1439695.534 0 0 0 3295343.557 7772624.365 0 2405530.382 733145.6794 0 0 0 0 0 0 0 0 0 1065536.406 1800850.233 0 0 3475182.456 5995799.942 13119765.51 10241563.99 8364509.18 12457965.02 0 0 0 733150.0162 587868.5239 0 959400.7402 842052.6446 476423.0815 681892.9197 0 688788.3786 701673.6114 0 664522.36 602043.0188 1032203.414 822860.2479 613193.8431 744021.3157 399913.3176 410858.1924 1229520.855 642599.9786 594585.1238 717491.0843 624667.9065 520516.5845 0 519130.3507 925759.2493 0 0 3245317.569 0 0 523138.2073 0 696389.4223 367304.9604 471226.6287 0 2841320.76 11194007.91 12503331.17 7311755.895 2997521.788 8322736.649 0 0 0 0 2912768.654 0 0 0 0 0 0 2933536.63 0 0 4305504.961 0 0 0 0 0 0 1220937.601 0 0 0 0 0 0 0 615861.1062 3197516.515 1421753.346 645422.1641 3707881.869 0 0 0 0 0 0 0 1383830.638 0 9342481.605 4821116.459 1446577.742 7301708.154 0 0 0 0 0 0 2189793.268 0 0 0 0 4192516.929 4609052.088 0 0 0 0 0 0 0 0 0 0 2531858.345 0 0 0 0 0 0 0 0 0 0 0 0 1861402.368 0 2847502.891 0 3740616.94 0 6719395.316 0 C12059 Triclosan M+2Na-H Unique NA 332.9218 86 4 332.9334_204.8 0 0 0 0 3909367.108 2262267.875 0 0 973713.8476 2151129.988 0 0 0 2583422.884 0 3532560.24 1984254.227 0 2669089.81 974392.6737 0 2913611.344 0 2536742.999 4203222.873 1416386.739 1535421.532 0 3128461.358 2001385.288 3148843.19 3439466.781 1116967.08 0 1305298.705 0 3197665.975 2826993.855 2794516.107 906029.6148 1820288.533 6475536.97 3221800.982 3738373.704 4656554.212 3252947.683 0 0 0 0 490246.041 1338056.462 0 0 1725093.176 0 1498760.89 0 1146617.384 0 0 1915970.815 0 4146883.493 0 0 0 3609452.33 0 2983180.968 1219658.194 2965111.411 262334.8902 0 1344486.163 691726.5832 1074196.598 0 0 2361247.823 0 3233419.827 2908753.647 0 3458873.013 3704165.022 3072753.479 0 0 2710862.085 1181873.818 4622971.312 6032132.488 1096471.905 0 0 1409479.351 0 0 0 111780.0938 308591.7747 4521735.768 835408.9838 1489409.255 2205538.507 1813239.955 3881957.122 3222446.156 646911.9684 2345746.091 1488523.973 4732030.185 2626421.167 272579.3229 0 1409754.067 1105253.018 3139686.077 1139826.453 309248.2958 269949.4314 0 1666246.012 1740263.666 0 402715.8652 3316380.593 4756328.043 458530.1991 721824.942 1348264.823 3091579.723 1211127.695 6797718.426 316974.6187 1140359.076 6490283.97 2227177.749 3763642.113 977312.3784 5654491.886 342463.0054 0 0 449120.9649 167352.6223 236101.5492 445492.5341 344143.6855 6266283.394 354418.3917 446775.8547 506239.0531 4053321.018 871124.5373 2371472.218 5180100.619 504469.0981 644429.2487 2452150.11 5116603.079 1715715.322 3752568.084 2187325.796 1893323.826 593919.9407 371013.154 515547.485 5017447.984 2388543.868 526461.4437 499380.0758 1458787.467 2449802.935 3524999.055 3127894.793 678681.9388 6955459.142 961229.8826 6263001.937 1814967.882 4575010.58 744106.524 4588515.718 1495673.074 1203649.06 244751.2358 259905.4729 654168.8176 449313.6006 - - - - - 332.9334 204.8 4 332.9342_70.6 1383110.739 283024.0385 420963.7448 466513.858 302284.5881 0 0 0 0 0 0 0 0 0 0 302286.9439 0 0 0 0 0 1024379.101 0 894333.4345 0 0 0 0 363294.5861 0 0 179197.9972 289317.0077 0 0 0 186644.432 0 1780411.624 0 0 714014.983 0 0 0 0 511321.8896 337173.0215 676708.6005 582262.3913 367272.2066 374455.1681 0 0 95926.39822 0 0 0 0 0 0 97386.89382 583725.2522 175881.4716 0 0 0 0 479903.5909 170970.1603 0 0 0 0 0 0 0 0 0 0 0 95264.39592 102261.7518 0 0 127785.5717 0 0 0 0 0 0 0 0 427285.1217 358572.4001 764732.6524 612818.1602 676312.4542 576355.3911 0 55940.75375 38936.90759 35823.76241 0 0 0 1947379.648 178916.7295 33033.55227 0 0 0 30771.08092 0 0 0 0 160815.2466 568825.8042 0 0 0 219360.01 0 0 0 0 0 0 0 0 382728.5469 0 380681.5796 25203.501 0 28238.96201 0 0 0 0 894614.4034 536579.8092 765548.2451 613878.668 553475.5857 1102741.939 0 0 0 0 0 0 0 196240.2213 40602.52822 29664.43565 240674.1004 151055.9768 84887.05905 907693.0848 38098.32187 0 0 0 0 0 26743.84706 124759.8073 327363.0522 0 114934.2927 0 271886.3651 516458.1934 291508.5929 0 307639.3516 294360.5156 0 40741.38588 255126.5507 0 287909.9287 40706.48073 0 598602.4179 532598.489 700506.7742 1740995.071 - - - - - 332.9342 70.6 4 332.9478_19.4 0 1063807.439 270043.6396 863055.6926 253483.2643 243436.1509 234434.9367 246964.9358 234998.3752 237214.0426 258646.4577 298884.4413 454271.5253 261541.2213 297812.9473 280117.3089 332089.0526 338640.4885 281717.2995 306758.7785 0 278469.5351 3007885.31 286455.7738 296906.5538 326609.9842 265558.5816 389154.2805 275407.8364 294999.2488 287028.6466 278023.0647 289134.7711 280331.8523 303514.0715 274001.0745 281912.6249 0 286799.2529 278714.3906 264855.7249 265560.8529 289985.4322 314694.963 347139.5873 340392.6513 344611.5392 544466.5014 536514.5057 1318554.047 1058849.367 856301.2774 802747.7815 758095.5948 498320.2484 580278.8226 876637.5243 475610.6637 567000.5408 838143.6062 656851.2816 522088.9588 436687.5799 0 0 0 17979.6116 21877.43536 99150.08937 84876.45353 61910.92061 53729.62726 171433.9082 189429.565 101596.2474 65037.88358 80015.59239 343756.8431 699035.7658 0 41634.13635 63215.22224 55699.65271 0 143012.4561 88118.03302 0 220413.946 249076.696 137791.8025 152575.6112 206467.786 372354.0979 256537.9735 337902.7823 636067.7716 1573948.112 643308.0322 980783.2523 359180.707 354898.0333 312115.7872 140962.7776 147468.2061 254899.8718 223589.1048 136967.5138 49036.11686 0 114768.4398 122697.5703 352943.1124 197644.8047 235411.1706 320088.5185 0 328299.72 326089.4226 246774.0925 188777.8104 402531.5441 476920.8652 1595144.493 235177.1496 597170.2984 2057363.596 533009.3865 404327.1883 329751.0063 648214.4654 624556.0968 556589.4515 489088.1788 436561.582 244974.889 342946.9445 424734.1774 388554.3494 305929.8018 318276.8577 401870.4125 395267.1045 496418.4646 430607.8381 625228.796 1332903.754 548672.0372 333259.5576 338894.756 363778.7825 148070.7234 152331.3482 226882.3183 143165.8019 129268.0321 46871.84436 74407.59875 78859.37229 256053.5385 295100.2863 192082.9109 117798.7372 231058.07 134318.3448 100441.47 161992.11 403428.4976 408951.147 360994.21 603396.6737 485418.7709 489949.5133 575583.4215 479090.197 539603.9103 469595.491 452678.4564 486119.8957 1692011.026 543276.3283 547971.6504 436678.7882 400111.8082 380931.2475 420348.4843 499233.1438 531230.266 396460.793 410999.1695 534246.5788 542546.4205 C16193;C16194 16-Naphthalenedisulfonic acid;26-Naphthalenedisulfonic acid M+2Na-H;M+2Na-H Multiple NA;NA 332.9478 19.4 4;4 332.9601_73 0 0 0 0 0 1758761.714 331891.9322 0 0 0 0 0 0 0 0 1601867.577 0 0 0 0 0 0 0 0 0 0 0 0 2775380.178 0 0 0 0 0 0 0 0 0 0 0 0 2290711.713 2101421.684 130671.2162 447574.9377 3462023.198 0 240413.5476 4429664.454 3079058.393 631087.8965 604311.2451 731940.5776 1444257.257 0 517905.7414 480200.22 0 6095789.466 0 0 4419451.945 0 0 0 0 0 0 0 0 1035184.125 474488.8196 562317.724 746476.5427 0 0 1010105.236 0 0 0 0 460822.7327 0 0 1641418.455 0 0 827981.5324 320837.13 1645216.524 333011.2257 2147181.851 799225.1581 0 704977.5523 709333.3425 3079875.079 4083433.998 636249.5706 622108.948 582495.2258 339495.3333 0 2439408.712 2934187.638 2233680.412 281255.8836 0 0 0 838062.1645 252267.9244 1975379.693 566836.6823 808446.7726 0 0 0 0 0 0 1488110.614 0 0 766107.9916 0 428359.1094 1148399.201 695068.8842 5963334.003 368567.1722 622423.2193 1169115.736 2047033.548 0 553367.0971 0 846211.6536 1497245.094 458213.7725 477209.5853 1837065.281 669952.7092 618960.8439 6576440.988 3173066.357 806930.5482 776880.9532 318412.8414 390126.8809 2860923.155 306012.3337 474655.3358 1132799.772 1370090.134 380598.8161 326592.2221 0 304781.0628 508692.625 594812.2554 1494863.971 0 0 0 1435011.976 0 384102.2243 387874.6028 1764950.77 2085603.642 1263105.27 0 0 1419960.787 2506969.353 875958.5427 0 664138.138 1836646.692 345433.9072 2013503.219 458993.5629 1471039.193 3195945.732 618800.0884 1030059.727 809704.566 882201.8248 4622271.516 519571.987 - - - - - 332.9601 73 4 332.9777_283.3 0 0 537905.3101 0 997935.1963 1517840.542 577611.3322 807511.0478 1147058.102 2159611.708 2580151.912 1755367.602 2361249.882 1381413.196 1473182.816 1999322.767 1339173.708 1282712.474 2619617.471 1657575.611 2320575.333 2842466.236 840702.2232 1384809.97 3453180.63 3449392.236 1249990.421 2100003.53 1341051.737 1469788.351 1274900.611 1343445.852 2682590.472 1215830.205 2752511.001 2282757.348 2324568.647 1477694.397 976752.0643 1466613.05 1278105.682 2031806.923 1747817.504 1603292.408 3020127.332 3869873.672 791670.9831 499366.8329 0 0 795274.1111 1156395.064 568859.561 874635.5249 1646067.635 618979.6889 1156161.573 1163666.807 1696489.119 1681973.103 780415.5338 1124818.466 3493273.143 1698783.227 2069998.212 800508.6673 1825865.631 2183245.479 1483545.533 1339272.472 1285342.566 1445701.849 1118513.811 1240905.394 1901689.134 3608321.683 1585020.704 958807.7373 0 0 1615746.151 1000134.393 2284466.962 2507414.699 2273244.054 2481231.012 2692796.679 1736317.879 1722099.987 2608060.534 1366763.385 2423764.003 3364355.332 3405249.747 1477347.928 1737030.874 406131.0337 286896.057 1041177.672 993717.5537 1040193.128 934346.7975 2619286.152 1577469.995 1590172.188 1552193.012 2016461.01 844200.3907 2071065.475 1034179.574 1282799.02 715739.7162 2457790.127 2134867.431 1227448.232 0 1231541.324 1677947.323 1571049.355 2704414.102 1126344.822 958205.7669 1701312.89 1883159.789 1410444.394 4593903.278 1499007.691 1321542.236 2884004.316 1581933.233 1855356.992 1527630.312 2597526.311 1418950.969 2345231.034 1943829.072 1164769.53 1900671.243 3150298.051 1973856.892 1633027.342 2416290.039 1383238.278 977181.974 338541.6153 0 928428.6694 501905.0609 472676.3094 656878.0484 2712945.644 784734.6386 1116240.437 613533.6065 2321801.539 2195465.283 1597374.856 2148908.969 1593224.24 1965265.441 2762764.543 3294845.432 2355246.366 1646350.323 1070299.882 2513154.278 2610894.806 1086534.76 952145.4462 1919438.902 1448144.033 1754975.248 1010848.246 2781441.954 2910872.469 1657718.119 2631068.093 2221183.635 1316599.005 2307880.071 0 323671.001 966315.8068 1582773.248 1703728.091 2163331.46 2832184.131 1647051.684 1370657.359 330548.8304 452726.3782 C01095;C01151;C01182 D-Ribose 5-diphosphate;D-Ribose 15-bisphosphate;Ribose 15-bisphosphate;alpha-D-Ribose 15-bisphosphate;D-Ribulose 15-bisphosphate M+Na;M+Na;M+Na Multiple NA;InChIKey=AAAFZMYJJHWUPN-TXICZTDVSA-N;NA 332.9777 283.3 4;4;4 332.9983_201.1 701794.9759 148366.2683 367876.0729 415650.4045 1351577.544 1879479.673 597314.1147 1059950.835 1324269.336 1040820.868 1716707.639 750496.8528 643181.5932 1353515.246 702548.6718 930013.9808 628547.9199 772541.7381 1108261.093 533032.7194 0 605586.4694 661528.846 754390.2946 1318005.53 1780164.361 800050.9837 794832.3653 927058.6721 1169343.66 1077926.338 929876.9927 662627.1035 546488.1383 771086.6319 1148532.975 1060244.941 957884.1273 460236.6261 618721.6394 586587.7389 957164.2863 1000739.306 831851.3026 1292879.459 1604574.66 947324.1501 786042.1225 693730.1948 676244.2658 645266.3947 877331.0882 1045145.884 1008819.357 821131.2411 1618989.769 0 853065.489 495338.5511 1089425.471 1442246.671 959453.5842 0 1110798.153 0 287112.5322 1084667.168 715500.8243 917931.1674 687722.4271 926522.3587 976743.8258 0 683558.9895 772607.0147 763675.2269 994121.0108 0 0 1151775.123 1210003.375 1279219.706 635361.6207 579617.201 708321.437 733845.459 959777.161 841018.71 677139.9462 956577.4821 754202.914 541960.2769 862665.9613 940935.8831 1219396.127 802012.3186 978436.7603 776024.7317 767552.9232 869561.402 949718.9186 789032.7151 660931.754 1040822.01 1440771.608 693367.6508 1173613.23 671848.8992 655173.0863 927340.4207 730559.0903 1090779.251 615022.4631 837105.4989 978543.6706 0 402371.7158 656921.0089 984977.9911 860647.699 1422552.85 423911.0003 0 677550.3558 1015297.427 0 777771.9523 1149426.264 613081.146 1265419.528 803845.8322 1299670.035 629534.7831 720612.6037 853282.2061 859741.0958 835117.8512 727997.2255 570632.6013 1224281.223 786562.8093 507804.9646 1379965.314 1401227.844 2268999.785 1735515.253 854598.5791 1253483.95 519313.9556 922001.9307 477264.5083 1353617.518 447178.9285 840609.3278 1145208.386 919181.1908 940666.5968 1028432.453 1436496.404 862947.1213 647088.4619 1347376.053 509703.402 912465.3638 1287914.317 1123074.441 892220.0043 1149426.394 693024.1335 761230.1629 1126265.885 831357.5323 1221299.385 856129.948 1168386.622 722746.7164 829946.777 717904.8317 1048795.344 571663.3423 638834.715 822108.8195 574685.6186 969583.4192 1240760.178 386255.1862 581848.8335 1150023.682 886969.6518 507810.1923 1080228.096 C04691;C06646 2-Dehydro-3-deoxy-D-arabino-heptonate 7-phosphate;3-Deoxy-D-arabino-hept-2-ulosonate 7-phosphate;3-Deoxy-arabino-heptulonate 7-phosphate;3-Deoxy-D-arabino-heptulosonic acid 7-phosphate;DAHP;2-Dahp;2-(4-Chlorophenyl)-33-dichloropropenoate M+2Na-H;M+2ACN+H Multiple NA;NA 332.9983 201.1 4;4 332.9987_104.3 1000258.001 1953845.965 539690.5615 801046.5376 430557.6716 479838.3103 689045.8215 419406.1124 815831.0213 673729.2518 792779.8817 698335.5293 636488.1807 912611.5634 958973.5939 723425.8073 714631.1101 436545.8852 365740.933 392881.1349 0 324082.7397 348759.1232 513089.1864 828327.6254 318682.3373 504978.2466 564064.9502 619254.0345 1239443.319 1042764.993 523738.0952 684460.6249 775194.7566 910578.7165 794816.7731 711876.3071 343007.2923 444640.1974 1059924.764 492665.8952 988526.6077 1119510.972 1197327.415 645676.1001 578552.8319 485018.2836 1135581.63 797854.4714 698108.9981 740725.0465 701133.8857 602463.7068 649604.4231 1315528.406 1150212.346 365389.9349 1509620.576 799271.3535 900578.0727 333797.8838 1222301.843 0 173143.2581 0 678513.501 878137.0876 295884.6365 956482.774 331974.7622 304418.568 845409.5428 568884.7528 546987.876 886034.8893 909292.248 1073482.522 695970.1333 501345.2515 586298.7513 956609.409 521911.1947 995256.2949 655474.7987 913585.1738 859995.36 831555.2537 235718.246 177676.7905 921236.4595 424419.9875 600268.7004 669184.3019 854109.7882 923599.8903 412181.5607 316140.7461 527858.6717 0 798414.4213 696518.8535 632812.0054 552589.5307 0 595259.6304 0 887537.6775 875359.1298 868057.9625 1109637.086 1032313.41 847302.7196 1530249.992 982085.7123 838440.7338 0 718051.9035 665339.8601 529363.189 619320.5534 589316.7868 673021.888 0 564167.2177 633263.3606 0 706541.3994 716826.9993 1222483.932 1278717.87 795328.2682 673686.1466 679753.8935 586824.6342 509235.5381 496195.6779 715998.5685 660570.3508 684237.6391 778573.7168 1041899.74 746580.9593 1131773.836 824839.5183 1219473.004 530319.1255 856023.9227 528202.2087 406228.1959 471820.029 521131.1969 655456.1887 612921.4941 514039.7137 904045.8061 629456.5903 962041.0538 690977.1082 906723.3904 787755.7587 747128.4617 603298.2336 0 0 0 681100.2521 734457.2504 643135.708 421688.749 921939.5392 1055672.947 1227467.408 1107588.587 559269.5396 497143.6512 933903.6493 522154.3525 639147.532 1388146.28 1018919.562 1053629.561 687426.7709 910373.996 1106940.603 927898.4072 420031.8135 528635.4518 981247.4675 994395.5804 852990.3856 680638.1819 C04691;C06646 2-Dehydro-3-deoxy-D-arabino-heptonate 7-phosphate;3-Deoxy-D-arabino-hept-2-ulosonate 7-phosphate;3-Deoxy-arabino-heptulonate 7-phosphate;3-Deoxy-D-arabino-heptulosonic acid 7-phosphate;DAHP;2-Dahp;2-(4-Chlorophenyl)-33-dichloropropenoate M+2Na-H;M+2ACN+H Multiple NA;NA 332.9987 104.3 4;4 333.0631_57.6 19686728.76 25876604.65 21972298.95 21849827.21 13660525.22 0 0 0 0 0 68413840.44 0 0 32872198.52 0 0 0 0 0 0 1026850618 0 0 0 13640328.7 13634009.96 0 577906237.3 0 0 0 0 0 0 0 0 0 993332416.2 0 13524731.91 0 15088045.7 0 0 0 13720779.05 22440871.09 22166494.33 25441806.35 2298174.136 371649.7901 0 0 0 0 0 0 33196658.21 0 0 0 0 356563874.6 0 712966336.2 0 0 0 0 0 0 0 0 0 0 0 0 0 584822984.5 1055497902 0 0 0 894255641.4 0 0 0 0 0 0 0 0 0 0 267300.6104 0 2059037.656 16540970.83 15534165 15419258.24 0 0 0 0 0 0 0 27977428.6 0 0 0 0 0 0 0 768560958.1 0 0 0 0 0 0 761543750.8 0 0 1044248739 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12745121.25 0 14261615.74 15087886.33 16395531.26 67731609.56 66642903.54 64837551.07 0 0 63995542.38 0 0 0 61815097.69 0 0 0 0 0 63222928.56 0 0 0 0 0 198674019.1 0 0 0 61830585.93 0 0 0 0 0 0 0 0 0 1448383584 0 0 61721658.03 0 61783007.92 61783046.35 66762346.46 65042481.45 67992368.36 67775156.24 C04527;C10118;C12633;C17117;C17118;C17184;C18386 Corniculatusin;33457-Pentahydroxy-8-methoxyflavone;Patuletin;Quercetagetin 6-methyl ether;Laricitrin;3-O-Methylmyricetin;Nidifidienol;Elatol;()-Elatol;Rhodolaureol;Sulfadimethoxine sodium M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=JMIFIYIEXODVTO-UHFFFAOYSA-N;NA;NA;NA;NA;NA 333.0631 57.6 3;3;3;3;3;3;3 333.0984_72.1 0 0 0 0 7044995.834 7914036.714 2395053.1 1192221.764 3513779.032 2412450.604 2695327.991 9542262.872 9639166.345 2214833.899 2964999.988 2600606.638 3722894.324 1734573.03 3195899.033 1152299.447 3050984.157 2043287.665 4411512.671 6538935.822 8210423.996 9329654.808 6073086.866 5332277.647 3443249.549 9402389.076 6799989.053 7272802.201 6358558.292 3881077.824 3669645.733 10024826.41 11858894.19 5226981.076 3430775.693 7952273.251 4414414.5 5735029.402 3158557.287 2768923.217 7817612.499 7742025.674 0 0 0 0 0 0 1770535.92 2007637.651 3068457.456 1428358.311 2445757.897 2624104.3 3967485.88 5860367.34 3241741.908 4635997.726 7621067.723 3325513.255 0 2546345.762 2008348.903 5405534.457 6366451.778 7141096.232 2626951.299 11157825.88 2630757.912 2551225.024 13444629.25 3284175.051 4475037.4 2897621.191 3777901.332 9482156.565 4134665.981 4503298.433 6446894.926 11374683.39 2274157.046 9614201.522 7337190.509 6057516.754 4122484.343 7463476.591 3927783.914 7623209.838 7592108.969 7359526.298 0 0 0 0 0 0 2497767.774 2656353.526 4511581.37 3683325.737 6670639.134 2220355.136 4465569.567 2650782.161 2981988.427 19477178.56 6361604.955 2579271.38 7518727.366 3788223.674 5003366.013 0 4371104.172 5698277.089 4157211.023 4284692.96 2993638.085 2916706.291 0 4899935.418 8528707.726 4947685.302 4374364.391 4368196.481 8909257.276 7257490.038 5595847.666 5219590.82 10548263.28 4039893.587 6928056.406 4298395.709 4641467.037 4758698.096 2532769.924 4697067.039 6650443.209 6599476.833 0 0 0 0 0 0 1082841.532 1295268.818 3256163.682 1197468.263 2368968.362 3121482.023 5694790.338 3875549.789 5284349.115 2715488.726 3628260.006 8366304.028 5699031.337 5985644.89 5447387.473 3737809.397 2447885.654 9911725.875 2323379.488 1697506.431 1752019.818 7510994.141 5604868.672 3840418.721 1549962.385 8690475.218 7330646.65 12506338.13 7822182.009 4173022.436 5873141.603 7599543.892 7500550.863 8825090.911 4836459.805 3624379.459 11421313.81 7070914.614 7335442.461 0 0 0 0 C00495;C06162 Sulochrin;Sanguinarine M+H;M+H Multiple NA;InChIKey=INVGWHRKADIJHF-UHFFFAOYSA-N 333.0984 72.1 3;3 333.1276_93.4 2512863.726 1683755.307 0 867816.4366 0 0 0 0 0 0 0 5180578.26 1999579.73 0 0 0 0 0 0 0 0 598597.8814 0 0 0 0 0 0 312623.6183 0 0 0 0 328895.8668 0 862652.2739 0 0 0 0 0 406106.7525 0 0 0 0 975896.1514 890573.2658 3120093.694 1678888.282 2456417.159 3385115.894 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1614526.372 0 0 0 0 0 0 0 0 2864017.036 741759.7597 1256488.771 1648630.69 742619.3082 644723.0448 0 0 0 0 1273126.401 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 857826.683 0 0 0 0 1373267.711 0 0 0 0 0 0 0 2595339.508 606986.9277 2986772.913 1298201.38 731098.572 2848605.906 0 0 0 0 0 0 0 0 0 690775.2626 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 674361.3982 2329917.361 1431346.452 2178474.654 C00135 L-Histidine;(S)-alpha-Amino-1H-imidazole-4-propionic acid 2M+Na Unique InChIKey=HNDVDQJCIGZPNO-YFKPBYRVSA-N 333.1276 93.4 1 333.1437_28.8 0 3789877.76 6447403.224 6712014.578 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7158740.744 8344590.915 8643344.331 3426003.641 7384730.527 7065192.762 0 0 0 0 0 3189161.771 0 0 0 0 0 0 0 0 0 3385404.357 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3342638.912 0 0 0 0 0 0 0 0 0 8068432.528 8454254.666 5409915.601 5297170.308 7385664.442 7754222.377 0 0 0 4207717.787 4451656.053 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3407883.949 0 0 0 8411137.075 2706781.626 0 1018951.343 0 0 0 0 0 0 0 0 0 0 7586662.352 8225181.085 7295254.248 3585561.048 6983840.855 7271129.074 0 0 0 0 3918520.737 0 0 0 0 0 2269608.555 0 0 0 0 0 0 0 0 0 0 0 0 3557602.024 0 0 2265007.417 0 0 0 3004784.603 0 0 0 0 0 0 0 0 8005909 10161193.5 6465811.272 4387951.585 C08095 Zanamivir M+H Unique InChIKey=ARAIBEBZBOPLMB-UFGQHTETSA-N 333.1437 28.8 3 333.1882_31 0 0 0 0 0 0 1489205.09 1914455.037 3612334.219 2569736.721 4386072.916 3450527.898 3940775.336 1951176.775 2007630.973 1888381.2 1643443.33 1642486.364 3435454.342 2248882.289 2226541.872 4050880.091 0 5674181.748 0 0 6174163.408 5156341.492 3334218.784 2740134.987 4169239.796 4019936.997 0 3291501.967 12146989.8 0 4214798.176 3179549.104 3303967.567 5422498.966 3144176.42 3394081.212 1847267.435 2162049.158 0 0 0 0 0 0 0 0 0 0 2467466.448 1804272.083 0 2962624.909 4209702.652 2195494.869 2645757.21 3013971.525 3265521.816 3599552.858 2684832.972 3852610.131 3097204.033 3038419.605 4315017.249 3196333.912 4343262.26 4016837.215 0 0 3091183.537 4166582.264 4169275.709 2451894.055 3380376.916 3091804.015 2633408.827 3406975.74 3847345.85 3622919.25 3012051.386 11969003.95 3032250.491 3688295.362 3054263.225 3110409.692 3233784.788 3966008.284 0 0 0 0 0 0 0 0 0 0 2430622.107 4467183.662 2306369.977 1900321.906 4059051.834 9097509.346 7095743.671 2865565.808 2781385.914 1093420.307 3007307.52 3902551.503 5616268.136 3433074.276 1719467.339 4972908.407 5868186.669 1644132.103 0 0 2457816.086 2871088.521 2750188.504 0 2624581.634 3988566.055 5505409.373 2337594.81 3551513.457 3060322.457 5752671.331 8009281.212 1901681.217 2550918.341 954530.2221 4103035.172 4618420.893 6181379.756 0 0 0 0 0 0 0 0 0 0 3800459.679 1632731.976 587642.3498 1819988.937 2667744.099 1421474.581 4076829.646 0 3846599.221 2554330.793 4278086.55 4514989.55 0 1229069.674 6321706.97 4101570.444 4649239.817 0 0 5408237.645 2027882.328 2691214.373 3425771.641 5559517.765 5402274.182 8274609.022 3532695.045 6326970.993 9346731.225 1664980.955 1933959.934 3072249.449 4198524.237 3778905.421 2034467.473 0 0 0 0 0 0 C04655;C14885;C15147 (2S3S)-2-Hydroxytridecane-123-tricarboxylate;9-Fluoro-11beta-hydroxy-16beta-methylandrosta-14-diene-317-dione;9-Fluoro-11beta-hydroxy-16alpha-methylandrosta-14-diene-317-dione M+H;M+H;M+H Multiple NA;NA;NA 333.1882 31 3;3;3 333.2061_26.5 0 25911294.82 12766848.58 12823611.19 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11958373.96 11690864.03 26368107.83 23826276.61 11603478.48 11448094.36 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10279208.99 9765187.162 26732621.44 23826073.54 10794876.55 13798338.01 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11604833 11044195.82 24618988.62 23754288.25 14386863.2 13340449.06 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3763637.605 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15290707.73 14781850.49 25875451.57 0 C09067;C09081;C09128;C09177;C11853;C11857;C11905;C15068;C15459;C18175 Callicarpone;7beta12alpha-Dihydroxykaurenolide;Marrubiin;Premarrubiin;Gibberellin A14 aldehyde;Gibberellin A12;Gibberellin A53 aldehyde;17beta-Hydroxy-4-oxa-5alpha-androst-1-en-3-one acetate;13-Hydroxy-2-(hydroxymethylene)-3-oxo-1317-seco-5alpha-androstan-17-oic acid delta-lactone;56-Epoxy-18R-HEPE;56-Epoxy18R-hydroxy-7E9E11Z14Z16E-eicosapentaenoic acid M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=OSYJLXUUZYSFTC-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA;NA;NA 333.2061 26.5 2;2;2;2;2;2;2;2;2;2 333.291_26.3 2009302.513 0 0 0 1076360.039 910331.7459 1816885.764 2087558.981 1307052.91 1755939.384 1646994.42 2423760.125 893194.1448 1835876.39 2513290.836 1895768.41 3139238.423 1681909.769 1539458.204 2124988.761 1978917.996 1665424.462 1936895.13 2547168.831 926785.7744 811826.5247 1314167.41 3919707.75 1343975.552 7727484.792 4066796.434 1529729.061 2081037.862 1708794.734 838605.507 0 2217739.338 478860.7356 2088045.165 1590427.642 1723708.219 1247397.756 1915919.076 1554425.136 886260.6346 614071.7747 0 17085.22695 0 0 0 0 1089766.072 1114068.452 1632809.758 1807896.728 1357883.03 1580432.892 1943925.58 1876289.888 1925102.616 1304715.749 1944256.839 2379335.529 3192982.92 3220428.898 2019730.089 960507.6624 1601688.043 2345469.854 2581385.582 8429374.86 1180296.204 1070807.77 1846338.386 1990752.17 2663501.022 1277275.794 1341579.054 1018160.938 2887202.674 916800.9316 2988381.108 1253759.933 2011563.752 1420347.89 1979463.494 2215902.86 1384628.581 1538083.793 1995114.872 1623715.186 1168564.314 1212411.697 0 0 0 1479853.64 0 0 664346.411 925820.5351 1392220.277 1423765.059 2610178.604 1796281.115 1731712.106 6268773.415 5487559.827 2309775.604 1521778.597 1000136.47 761745.6608 2518734.08 5893849.556 1817482.43 2945147.02 2445348.207 1542546.968 5029245.25 1012594.819 1166545.006 1977442.767 1935211.274 1497810.679 871546.8626 604930.4183 1396048.454 2143342.273 2797143.78 1832026.002 2898413.505 1470983.782 2344853.452 2829415.887 1373446.457 1720257.718 1749693.94 2100603.208 1183204.431 644544.8075 0 0 0 2092622.815 0 0 0 1092124.415 1225787.925 1483861.325 1784593.391 1422373.522 1733340.531 1409394.217 1723266.812 437356.8971 1149342.266 10145442.43 1948927.73 1614753.053 1819276.709 1806474.256 1852661.329 2070055.848 1461542.031 1602752.33 943967.8003 1259756.431 2723003.981 2313762.818 3136302.326 1758559.927 761536.684 1530626.526 2451310.221 4136132.994 3059270.45 1966020.974 1830502.299 1062180.735 1533457.806 1523747.387 1974856.454 1566620.469 714271.6354 1147593.211 0 0 0 2132313.3 C15356 17beta-Amino-5alpha-androstan-11beta-ol M+ACN+H Unique NA 333.291 26.3 4 333.8248_60.9 0 7812561.246 1318879.558 1239242.975 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 844814.9366 1045368.444 9154328.89 8744330.187 1157861.071 1299389.546 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 829732.2743 887620.1783 9504367.823 10001908.45 1036964.12 1017792.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 858109.7227 1354149.01 10216982.52 8859524.118 1226261.144 1295259.76 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 902561.6218 1168778.76 10082239.16 0 - - - - - 333.8248 60.9 4 333.9172_72.8 230579.157 312031.6981 508076.8973 409092.7195 282135.3572 660239.466 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356898.8952 597761.3827 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1527275.093 0 0 267585.2481 505599.6008 393664.8186 444733.1215 859117.0712 382689.5628 1086050.318 0 831654.1836 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 920775.3295 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 649689.712 0 954886.6554 706939.6452 414351.1645 330170.5005 356311.7623 415413.0899 0 0 0 0 0 0 0 0 417073.6441 0 0 0 0 0 0 0 0 0 0 0 908167.6301 0 0 0 0 0 0 0 0 0 0 0 0 0 0 449392.79 0 0 0 0 1598383.631 0 548712.2668 765083.4186 483604.0481 392676.9919 746235.6367 601419.668 1038708.941 617404.3073 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 74818.2997 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 421196.2322 414999.6293 653952.3607 1038787.314 - - - - - 333.9172 72.8 4 333.9492_19.9 196203.8447 106219.1027 95604.11899 146077.2415 559241.6423 335536.5981 259446.5107 220778.631 273273.2094 284681.5743 468483.5501 1473430.579 124411.4573 1582211.417 250756.1972 215274.7595 208683.5926 230337.77 264341.9611 235805.3234 0 288124.1149 232143.564 302884.0381 379445.5115 447550.1178 275346.3343 253883.2948 269763.8361 265036.1228 259779.3639 292650.9556 273969.6176 298297.2913 310942.904 359585.8957 320796.3317 0 324333.786 348792.3169 160352.8614 421435.1836 370509.7702 282992.9716 512558.7028 463396.0259 326840.8556 303885.5929 263067.4591 252515.8128 239780.2564 267284.7416 290989.4702 295431.3444 284955.5393 284458.8068 329278.0308 281280.9754 295445.2547 338816.9096 298174.5909 321407.491 1017188.784 270884.9302 251413.7577 390432.4389 277093.3008 267188.2669 462148.3576 256741.4042 272113.6363 243131.7422 300376.0087 321444.9591 287605.2278 464292.788 257291.7586 346154.595 380633.5272 0 229039.4824 240461.8613 283422.7135 4984620.976 254039.8885 261653.7608 302682.4269 485904.2402 273654.3147 680719.6189 407097.4319 527679.3512 1007973.207 1255520.081 262907.7074 247840.1558 325310.4531 462596.9614 173707.1316 179872.7774 289312.4643 280747.1988 225139.1912 193319.7922 212797.3889 634842.9896 213484.7964 1001766.182 248648.7376 151271.0025 111257.8954 135355.7848 168851.1337 120698.9748 168984.0956 154915.8914 471443.9168 207141.5178 199711.4206 342453.583 288820.5581 304284.0733 270235.8554 263252.468 140003.6685 0 168047.0562 115818.8021 992761.5647 171215.2794 0 110297.7322 0 638659.4675 130428.8389 1404160.232 385279.9105 178135.3392 127380.1762 149095.526 2519708.547 2096001.711 170798.7883 159288.3916 848605.6974 275791.5434 275378.7997 276003.9074 364391.4468 411071.7452 331998.9812 351009.1573 385866.5796 394446.47 329580.524 287505.1215 328779.485 323151.5985 285415.0375 316157.008 732666.6291 1845193.848 301893.6234 269648.5662 273897.5247 1252523.709 351320.273 300459.3273 415312.3146 0 0 0 67240.23812 0 0 0 0 16052.59703 27491.01269 13787.06112 26567.01343 15194.27244 0 0 0 1598039.987 1203693.884 377821.9138 0 0 451743.5318 - - - - - 333.9492 19.9 4 333.985_51 0 0 0 0 0 0 2877674.391 0 431009.0091 1904531.374 0 1518724.838 933732.4742 0 717033.9827 0 1172075.297 0 560263.4967 1267192.841 0 0 794332.5937 1082948.886 0 0 886705.6847 3162546.355 2893484.122 1344990.725 1044006.159 683629.4833 1182392.136 577833.1617 0 3892781.618 1558609.405 0 574077.9059 939708.3961 0 3410391.91 0 0 440062.0847 1432249.403 625454.7672 0 0 0 0 0 0 4287467.489 1062307.436 358992.571 1221450.531 470222.6894 688031.3951 949943.5924 1473208.585 572955.4366 0 291801.8504 0 4097269.566 481849.3107 1890624.188 910456.3278 948867.6566 507670.0891 1437064.286 591892.1171 941722.1399 940972.9776 3451983.575 0 867324.3305 0 0 1484273.492 2720671.473 1655802.037 0 117215.2936 2106751.114 1645491.546 1164817.641 947151.4129 0 1717898.244 510070.7708 0 202529.0182 0 0 0 0 0 0 1411912.251 333230.1566 700709.1137 502245.4082 1612065.745 1637526.55 1297744.609 5120864.783 2606959.854 3585486.861 0 444258.6527 921835.6545 0 573689.5755 0 228298.6128 1443982.899 2195123.118 775542.9326 442830.046 202884.2699 0 1408642.138 2863357.688 0 518956.6931 0 1807081.006 1541338.813 653293.9874 1001419.617 1838086.929 1533092.861 587713.4077 665652.0892 0 2950843.57 0 0 332080.4748 367671.4412 0 0 0 0 0 0 2143558.582 214032.8171 88264.88692 1506013.735 811230.0765 1014813.066 2161356.076 0 0 0 1039779.876 2100424.795 640843.7055 1322780.289 0 0 0 850389.1052 0 594995.2894 2220825.048 0 0 0 0 2204414.114 1090920.401 3309506.719 0 688952.6168 0 1653856.19 0 1214910.853 391918.7498 0 617743.7478 0 3297511.962 0 0 0 0 - - - - - 333.985 51 4 334.0151_66.9 744556.6957 402409.6343 0 855864.8318 3161161.35 4023128.292 1127581.18 1165002.813 580610.8445 196549.527 1719452.064 1686458.561 1440840.258 1384130.364 823260.8923 1673191.117 1427365.256 1796287.557 324254.0519 66920.54846 4891655.647 2959174.062 2632932.984 178070.7274 2276040.842 3678966.457 2079507.995 0 1738923.971 1886821.595 2528532.604 2319475.504 2297830.73 2431270.629 2237287.232 1174855.458 123253.8596 0 622020.2116 2322757.624 2596740.849 1976649.473 1881443.947 2546458.007 2726300.14 3688037.788 0 727622.7607 0 1183019.056 1590205.265 1891360.88 2698325.008 2633842.646 680966.6107 766578.3362 2665190.678 2235340.418 1581114.524 682171.2939 784752.0188 854029.3072 5298760.339 3636746.548 0 1560538.863 719916.2558 759716.3622 691271.8855 814958.1676 815811.502 1640550.351 1514119.361 1955649.918 1392020.306 1044274.029 2604282.142 751300.4083 1818530.289 0 1585358.21 886284.0331 814454.1298 0 1886448.564 1246483.902 741157.6735 2125882.122 900658.9617 2705999.271 997091.4925 1008699.549 5073436.146 4693715.894 1368767.252 1763488.375 864764.1223 734314.6167 253617.6622 550849.9799 1785024.14 1993083.449 607825.9009 667501.0831 1373336.741 3343588.353 652708.1432 1465061.462 808337.53 1149126.532 3010448.081 1038253.807 2496508.018 658292.2913 690637.6599 1570143.545 1574817.138 1653030.726 697147.7397 803155.754 1135981.89 1571184.074 906597.7768 1592837.476 658476.8186 0 827227.0495 2388508.281 2750650.462 676669.2349 2476617.145 2439099.154 3031048.14 2180835.234 4351108.233 1529418.293 1416614.987 2644193.943 993212.6658 3163208.142 4114643.434 3656686.908 0 440794.8129 0 0 888243.8801 0 1651179.975 1703190.845 2112830.381 445814.2623 1495315.24 591636.0483 1259103.96 2286907.511 2011265.115 1541322.308 590383.8765 470264.8926 2162099.195 2849668.743 770689.0778 2221925.4 3857714.603 2430996.782 0 1126248.497 2217980.026 1607474.293 1715566.657 745384.6493 974191.4262 558864.8199 2165165.852 3444500.197 1869973.312 1316997.644 3977546.037 1372380.099 672196.5341 2670478.66 2229699.751 678108.0376 3583039.451 2483651.607 3269694.846 0 0 0 481824.9402 C14136;C14927;C14965;C18879 111-Trichloro-22-bis(4-hydroxyphenyl)ethane;HPTE;pp-Hydroxy-DDT;N-(6-Oxo-6H-dibenzobdpyran-2-yl)methanesulfonamide;N-(6-Oxo-6H-dibenzobdpyran-3-yl)methanesulfonamide;Oxine-copper;Copper 8-hydroxyquinoline M+NH4;M+2Na-H;M+2Na-H;M+H-H2O Multiple NA;NA;NA;NA 334.0151 66.9 4;4;4;4 334.0377_78.2 0 3142901.782 1172495.154 1204708.789 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1131168.613 1141570.321 4003888.294 2848150.127 805292.4934 1189914.791 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 716048.0937 746239.3008 3567225.937 3281122.146 1238838.494 1106676.968 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 738190.3925 968442.4518 2200498.908 2209506.829 1236020.815 1095493.587 0 0 0 0 0 0 0 0 0 0 2189528.424 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1132859.092 1088255.705 2532467.503 0 C08050 Sulfamethizole M+ACN+Na Unique InChIKey=VACCAVUAMIDAGB-UHFFFAOYSA-N 334.0377 78.2 4 334.0675_77.8 294355.3981 702133.4446 470835.2068 588825.6067 106498.2285 0 0 0 0 0 1484027.869 0 0 965453.0469 0 0 0 0 0 0 547705.3311 0 0 0 0 0 0 750389.7031 0 0 0 108788.0152 0 0 0 0 0 2219913.207 0 0 0 0 0 0 0 0 524246.6271 526309.1289 791043.3889 375998.9225 200599.1511 0 0 0 0 0 0 651605.7425 0 0 0 0 1537776.345 0 488169.3947 0 0 0 0 0 0 0 0 0 0 0 0 0 761681.8013 2952314.821 0 0 0 1784464.094 0 390406.5553 0 0 0 0 0 0 0 0 0 0 342612.3231 202623.9495 0 89219.06682 0 0 0 0 0 0 0 498507.6038 0 0 0 0 0 0 0 958395.5785 0 0 0 0 0 0 1740879.626 0 0 1970952.815 0 0 0 0 0 0 0 0 0 0 0 0 0 1124974.776 0 0 0 0 260702.5368 449927.4643 329164.157 329879.9395 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 857298.5461 0 0 0 0 0 0 0 0 0 0 0 0 0 1730704.409 0 0 0 0 0 0 914358.5424 338072.3075 391734.2886 904221.4319 C01477;C02088;C02495;C06563;C08559;C08730;C10023;C10037;C10044;C10113;C10294;C10343;C10369;C10376;C10379;C10397;C10631;C14313;C14314;C15222;C16796 Apigenin;457-Trihydroxyflavone;574-Trihydroxyflavone;Tos-Phe-CH2Cl;TPCK;N-Tosyl-L-phenylalanyl chloromethyl ketone;2-Hydroxydaidzein;3-(24-Dihydroxyphenyl)-7-hydroxychromen-4-one;Genistein;574-Trihydroxyisoflavone;Musca-aurin-I;Muscaaurin I;Sulphuretin;Sulfuretin;Baicalein;567-Trihydroxyflavone;Resokaempherol;5-Deoxykaempferol;374-Trihydroxyflavone;Galangin;357-Trihydroxyflavone;Norwogonin;578-Trihydroxyflavone;Aloe-emodin;Emodin;Lucidin;Morindone;125-Trihydroxy-6-methyl-910-anthracenedione;Norobtusifolin;2-Hydroxychrysophanol;Purpurin 1-methyl ether;Acronycidine;Furo(23-b)quinoline 4578-tetramethoxy-;347-Trihydroxyisoflavone;467-Trihydroxyisoflavone;6-Hydroxydaidzein;364-Trihydroxyflavone;36-Dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one;Islandicin;Funiculosin M+ACN+Na;M+H-H2O;M+ACN+Na;M+ACN+Na;M+H-H2O;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+2Na-H;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple InChIKey=KZNIFHPLKGYRTM-UHFFFAOYSA-N;InChIKey=YUAYWSBSIJVIBS-UHFFFAOYSA-N;InChIKey=ZCTNPCRBEWXCGP-UHFFFAOYSA-N;InChIKey=TZBJGXHYKVUXJN-UHFFFAOYSA-N;NA;NA;InChIKey=HKKXKZVCSZYRHK-UHFFFAOYNA-N;InChIKey=OBWHQJYOOCRPST-UHFFFAOYSA-N;InChIKey=VCCRNZQBSJXYJD-UHFFFAOYSA-N;NA;InChIKey=YDQWDHRMZQUTBA-UHFFFAOYSA-N;InChIKey=RHMXXJGYXNZAPX-UHFFFAOYSA-N;NA;NA;InChIKey=CQNVSNFEXPKHGW-UHFFFAOYSA-N;NA;NA;InChIKey=DDKGKOOLFLYZDL-UHFFFAOYSA-N;InChIKey=GYLUFQJZYAJQDI-UHFFFAOYSA-N;NA;NA 334.0675 77.8 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 334.0991_72.3 0 0 0 0 0 0 1150125.139 1401651.654 0 0 0 494485.9492 1113393.47 0 594552.0443 0 0 0 1889381.316 0 0 1999363.049 234036.5144 773238.5553 400741.1487 1963581.223 701115.3311 0 440614.7763 4236883.702 1135621.341 2342585.166 553620.2869 771351.5114 1610166.981 1718299.597 1873396.686 0 0 1007076.988 0 1110047.031 0 0 1282740.405 974032.5577 0 0 0 0 0 0 0 552148.1252 584470.5992 366264.87 521128.7632 0 552145.0695 488890.8319 563060.4149 588869.7057 29692813.52 526045.821 0 511795.9621 0 486903.3994 487450.8898 622834.6508 421105.2414 711517.7369 460891.8343 0 934588.576 0 444812.6784 450019.8637 0 0 497444.0747 686828.3823 516887.0284 0 495606.7988 610765.2466 563693.2968 547555.1478 514216.6335 553994.9928 588245.1422 506143.4846 599901.3397 550863.8571 0 0 0 0 0 0 0 745421.4561 0 0 355040.5265 0 865375.1675 0 625760.887 6947580.209 710804.415 0 1259703.398 0 57270.84668 0 0 328552.751 0 1046408.205 0 480515.9608 0 0 2534407.916 0 0 0 1252834.42 536908.7573 396935.1458 0 3072528.856 1263396.542 692887.4929 1216166.881 0 1554080.573 0 0 1162164.207 1327991.327 0 0 0 0 0 0 0 0 743113.8895 2275872.054 426022.0687 1233957.478 0 0 462716.3205 0 0 1073081.908 0 0 871320.6219 6849226.734 0 1852932.058 0 0 0 824774.0394 0 6624116.996 0 750558.1965 539161.9014 1263408.432 444351.7156 0 0 399420.7755 0 878637.3322 0 0 1297324.687 534894.1117 418530.5684 0 0 0 0 C18827 Ethalfluralin M+H Unique NA 334.0991 72.3 3 334.1061_89 0 0 0 0 503907.6527 410448.533 0 0 591361.8594 89989.6456 3640879.79 1037246.721 4023642.32 0 178270.6385 263801.1136 0 0 0 0 0 29875.61962 900320.9843 952307.4017 404457.1168 616681.6945 1641376.053 0 208150.5634 759181.7987 4187924.096 0 459278.294 168306.9145 55538.72118 1917249.108 2322268.845 0 0 662183.1659 837988.211 234768.7824 0 92158.67999 414029.2112 647400.2152 0 0 0 0 0 0 0 0 597271.4383 0 0 0 0 650098.6264 470586.1062 364481.3507 2453966.107 313432.0817 0 107748.3496 0 682757.1866 0 1399700.198 86851.90078 0 0 0 524893.8822 0 447222.3479 0 0 0 271433.8839 0 2488833.75 0 0 4379210.108 177645.4489 0 243460.1439 551284.2157 0 0 337506.4682 372965.7398 0 0 0 0 0 0 0 0 804544.2612 0 3523487.638 0 113139.0497 0 275150.0502 1037790.358 1274999.497 0 0 0 0 0 0 0 102472.8649 378077.4773 0 0 0 0 1368318.704 0 712590.08 0 775073.0985 577150.1899 0 504334.0083 783006.719 2232181.412 2753437.109 0 0 0 0 0 229347.1469 353704.0865 0 0 0 0 0 0 0 0 0 0 0 0 1523004.705 267759.982 965513.1048 3550652.497 0 748949.4333 505034.1244 640923.5819 3451215.13 0 0 476600.401 0 0 0 0 0 301873.4548 0 0 576485.4677 400707.0399 813795.6797 0 621216.4999 0 0 889469.3446 504870.172 0 1916691.652 136507.5364 392769.119 0 0 0 0 C05191;C12226 Dihydrosanguinarine;1314-Dihydro-13-methyl-13benzodioxolo56-c-13-dioxolo45-iphenanthridine;Norchelerythrine;12-Dimethoxy-(13)benzodioxolo(56-c)phenanthridine M+H;M+H Multiple InChIKey=CNXVDVMAYXLWPD-UHFFFAOYSA-N;NA 334.1061 89 3;3 334.1857_12.3 0 0 0 0 0 0 0 0 2210620.384 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1877408.58 0 0 0 0 572220.2049 186789.164 0 3364464.814 0 0 0 0 0 0 2700521.59 0 0 0 0 0 0 0 0 0 159145.9603 146303.7868 0 0 164121.1308 0 0 275473.0862 0 0 0 0 93727.03799 147775.4811 162258.0782 170293.8105 185234.9451 140163.9155 169147.0763 133028.8539 159875.5582 197815.432 148389.4682 4228467.503 51692.74501 0 125089.5942 241711.9963 116689.4535 171522.5659 151631.6484 129191.825 0 0 144370.4304 199521.4725 155321.4298 76997.06052 190686.6196 149847.1018 151252.0075 171893.2235 156106.4897 165515.4909 202185.9892 512622.5219 122959.9169 106712.4154 108947.6766 115213.6739 118195.1505 106891.8049 0 112508.3895 125192.6961 116446.8359 113588.7884 6216093.432 0 85279.08962 121879.7438 144781.5815 0 0 124951.2536 120464.146 134317.6435 0 106359.0518 115737.6267 119181.3416 106698.6509 0 1040490.432 117145.214 451377.0181 495524.8944 85896.46038 105275.9452 111513.7367 117382.3692 117647.956 99069.51876 108426.2059 118215.0074 107306.5445 92829.35804 102881.377 110346.238 116453.3797 113964.1525 115213.2226 252754.4477 0 74129.09673 81656.47608 51139.49682 79599.47734 79748.24194 52527.05486 83604.63602 31840.02467 66400.44763 20903.09196 0 0 147487.2726 67503.05584 91051.61686 131167.1944 0 80953.39927 0 86991.21838 0 68366.10929 56734.57716 1161345.638 33591.83721 13854.2752 64849.90484 109814.005 56023.02295 0 97207.84602 1648216.075 0 0 0 0 81496.77291 4311363.292 0 102906.8428 74840.10401 0 26247.13204 772720.2727 0 C10732 O-Methylptelefolonium M+NH4 Unique NA 334.1857 12.3 4 334.3101_25.9 0 0 0 0 1447027.585 1368975.847 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1309108.506 1322949.392 0 0 0 0 0 0 0 0 0 0 0 23287972 0 0 0 19940686.68 0 7358149.041 1250316.9 1231453.625 0 0 0 0 0 8145690.087 2306052.98 2621334.013 47854507.64 2371223.387 1822096.221 0 0 0 0 0 0 0 0 0 2009048.712 2505917.687 0 0 0 3726883.565 2591102.313 2460775.64 0 0 0 9261300.414 0 2411935.215 2691380.65 2038904.64 0 0 0 0 2830408.27 3237989.261 6535439.687 0 0 3224329.093 2410468.29 2285580.463 7010968.461 0 0 2888194.989 37662537.94 12148581.55 1306836.382 1130704.098 0 0 0 1692694.84 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1455523.622 1011541.414 0 8243803.018 0 0 0 0 0 0 0 0 0 0 2581227.74 0 2685691.788 0 4502851.025 6742773.073 1273610.918 3567631.69 999454.5201 6740735.452 3000115.096 0 0 0 0 0 1646735.897 0 0 3813366.721 0 0 0 0 0 0 0 0 1465617.739 7618569.214 0 326179.1012 0 0 0 0 2657617.667 0 0 0 29923630.29 0 0 800556.4771 0 0 0 0 0 0 4324132.555 0 0 0 0 0 5236891.241 C14933 17-Propyl-5alpha-androst-2-en-17beta-ol M+NH4 Unique NA 334.3101 25.9 4 334.6911_52.3 1308079.481 120694887.4 86765664.37 68166281.16 0 246767.6385 5770130.786 232537.0792 0 0 7999213.604 262478.0869 472181.0785 9436050.335 0 0 6501462.088 0 6299831.803 198516.9441 1487855.569 658207.7927 98896.37778 6382436.797 4839698.714 6528348.022 336796.1606 0 10588539.29 1926277.297 266001.2667 318674.542 693044.6477 0 0 0 926527.6981 17761094.49 0 2617056.195 610612.6989 2023466.625 0 1281395.146 8067813.376 94900.84901 90882594.28 90532323.95 110140157.9 31652497.82 106184431.2 99666371.8 0 9342951.694 17409878.73 16820678.59 0 0 0 0 0 0 0 0 0 12219842.11 7805664.774 9443681.575 0 0 0 9868605.249 0 7985347.226 0 14896277.6 0 0 0 8066734.226 0 0 0 0 0 13412057.77 0 10215322.46 16378254.08 0 0 18313661.36 16509431.07 1241956.313 73983256.86 75865203.26 106857306.2 100142719.8 100443745.3 65978033.98 0 7013305.922 16193038.92 0 852247.1566 14216903.33 1679244.977 0 0 663002.2748 1144350.393 0 1722451.269 0 0 245439.7465 10216011.31 189044.1717 94520.87451 8708448.717 5923231.075 0 10715798.66 6839669.809 477824.8247 0 8367583.967 0 427980.357 1318405.324 409373.1285 0 8667038.874 5164951.876 430201.556 0 0 6370328.453 21636560.17 949186.7624 0 1082581.995 62751998.91 97265174.61 99618476.99 69333969.49 99081737.86 56688213.03 4540225.896 4195028.302 8397272.572 5140604.88 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4081662.937 4187747.923 10822375.61 20086049.14 0 0 0 0 0 0 0 0 0 0 0 0 15046787.42 0 0 0 98518150.91 94653137.63 94215473.58 0 - - - - - 334.6911 52.3 4 334.7467_53.7 28857409.36 0 5704131.055 5632240.427 16817677.2 22116862.24 9840724.943 20519067.11 11856076.16 26453945.96 18606429.78 19149808.84 19689375.81 4910388.201 17359741.59 30823795.24 21424638.33 15710646.24 13379105.36 10914122.96 17380467.04 30816048.56 10755798.86 7356023.263 13332883.43 8908243.493 13773529.22 15505252.53 14113281.2 14531857.81 18033393.03 17981509.56 12682687.72 15699381.92 24810408.07 12674946.04 4626064.208 16833449.69 14233193.83 16887820.88 20574605.74 19108857.44 28435172.26 18029922.27 10897350.57 21877354.56 7250979.492 7218320.517 9808594.99 56446388.46 10831178.03 10527493.77 11251683.56 9464819.497 12162510.43 14197120.33 20293457.52 19547397 15331156.75 12282074.98 15421485.86 18916606.37 24116152.82 14550327.94 17698271.02 14843882.32 15601971 19021528.8 17863393.32 17805923.39 16372874.96 19276398.6 10452754.92 10661314.05 17884498.05 10392113.81 16766790.22 12183718.8 13039005.97 14290602 15516218.8 16097071.24 11646169.36 18608695.64 15140435.32 19723956.28 15475935.54 16569448.2 11347016.98 13935973.57 13694746.95 11390956.43 11326330.34 13969110.98 10806961.99 10946486.67 0 14338750.03 9012932.697 8986080.327 7267403.502 7004044.258 10771966.92 15432349.67 17610701.48 9816220.43 15336934.42 19446219.44 11567206.39 9284084.03 28712129.5 15036635.15 25442619.53 15562688.15 14771924.14 16775689.24 6747848.659 21430448.97 26368968.69 14594165.38 4070711.422 6353876.704 8235346.615 10488994.4 32545185.92 28133085.59 14674341.18 19323967.63 28712993.33 24942279.49 23141158.41 21081025.7 12551375.23 7512940.832 18244839.39 22238655.38 15331629.45 12272976.67 13926156.49 17682998.9 17961238.88 11380083.75 8535948.585 8954056.273 10821692.71 0 8657411 10111453.91 5442743.273 5332582.709 13546426.01 4305988.783 18532755.67 13186381.73 17713297.75 17611870.5 14821196.75 15952004.94 17553944.56 15103376.62 25529435.8 29123689.99 19203602.68 12635621.93 15301717.27 15131241.37 19604270.67 3134323.659 3247691.059 16369695.73 14084466.7 17172568.32 7897119.012 21391256.67 30607127.92 15793686.12 27148046.35 13849033.9 17114785.03 17283256.48 13430868.48 16400283.64 19328160.27 11777915.66 25252300.09 13389252.52 12360076.28 10706703.19 12211729.41 0 32893190.25 - - - - - 334.7467 53.7 4 334.8331_58.3 309646.1861 3033790.972 851790.296 1143723.686 110095.5147 134188.5505 0 268512.3753 0 0 0 0 92604.03892 0 0 0 142781.9827 458367.7825 0 0 0 2454.352592 0 437644.4448 0 486205.6537 495971.3365 0 0 332982.6235 0 146049.2147 0 0 0 0 0 112724.6917 125826.203 0 0 0 404729.0359 0 0 324010.6242 194173.7638 203949.736 2307066.101 0 748632.1429 0 0 0 177482.6999 246320.7795 0 399616.1273 0 0 795027.0105 286516.7341 289736.9284 313575.6358 0 302878.2656 0 0 0 1161897.228 441821.0034 145878.0196 148916.1335 0 236561.6589 560894.1919 0 0 0 551797.182 0 0 0 71561.16966 655429.9517 0 126076.6289 137183.1444 0 588145.1057 152171.186 0 0 0 81331.00082 382406.8995 0 0 0 152512.9552 0 0 0 926132.0905 0 0 0 0 0 732028.5936 1094904.755 0 0 0 0 381691.7188 0 0 0 0 0 0 0 0 445279.1768 0 119072.1509 0 0 0 370354.8651 0 0 0 253216.3657 89980.63444 0 0 0 0 194377.4602 0 0 441955.451 2391661.16 0 0 488244.2681 445166.736 0 0 0 0 0 618127.9868 0 0 0 0 1049465.585 0 312886.6432 522095.334 0 695317.4394 236351.1528 0 0 0 763531.5441 0 0 64341.63621 0 0 0 0 0 0 631527.722 0 0 0 0 403286.7824 0 271268.3557 615500.3729 1024803.257 0 0 - - - - - 334.8331 58.3 4 334.837_55.2 23258875.26 19380815.99 21277711.64 20767924.44 43800848.02 38130497.15 38576607.14 39695698.44 42122897.12 40305413.5 39974070.61 34349835.34 33468474.93 46291172.75 40977502.47 42993602.49 33892547.76 48239401.07 49120366.28 43447724.91 35345400.76 41010385.68 31792472.07 40867690.68 39961705.8 41339312.97 40433103.32 42585887.33 45298210.08 44609067.57 46697750.54 33759812.91 35025792.09 44275736.12 43881733.77 41920345.74 38726258.87 43009251.44 39540364.02 42848661.68 44951032.7 37447414.52 48627347.71 43158326.28 34590250.65 39501309.66 19966287.96 21257420.58 18325016.67 21290383.71 21463962.18 22136096.57 36964078.9 33196394.36 43210316.98 40869345.77 32883283.25 39542348.72 43825779.9 37928328.83 44168837.82 43719634.73 46421549.38 55004714.59 40899264.01 39780632.52 35162784.15 39071976.74 46382963.09 41099742.97 45333292.31 42794136.22 30332962.53 28879263.02 41914006.42 45243869.44 48385806.45 41034761.67 42148028.57 44633621.04 46311288.23 45435233.91 42083014.31 42127695.76 41383333.31 38658441.39 40673980.55 39413696.89 39794539.57 42896445.47 37816321.45 41923138.5 32960407.16 30227227.39 19012912.85 19092367.27 19581647.94 17841927.53 21552953.48 19476705.5 29756774.97 30339684.94 43236276.11 47268351.35 41294635.41 47952536.81 46871960.61 53981765.07 44482055.85 36487346.73 45266218.07 40775930.33 52780073.46 40472499.8 35455292.15 38483784.44 44680029.37 43915271.55 39747297.81 44222789.04 28976988 31140318.36 42081322.78 38527950.79 39288601.36 37325892.03 39854960.93 43239284.88 44505774.63 39119317.72 41315502.48 36402549.97 40270278.98 40581680.56 43410650.61 42799615.87 40955445.11 39820451.8 42501237.6 45824804.24 31813308.69 28537098.12 20524679.92 19707540.28 18735512.98 17916089.33 22312109.82 22670723.52 28763004.59 30120042.09 43253654.88 40694354.37 35992068.72 35950550.85 40832906.16 42579765.55 43566771.08 43718027.64 36518089.66 41285145.97 49469037.48 46433738.39 45469797.73 51506341.72 51286826.22 39047486.96 45334239.81 29045644.22 26306970.63 43310009.99 43935943.2 45091862.35 34488656.87 33079137.23 42668913.38 47958657.15 38757225.39 38077596.7 55764393.4 39791798.9 40718711.52 37005519.99 46167524 42009762.34 40267082.42 33209089.79 32648455.55 21925813.18 23771785.84 19632902.65 26275370.06 - - - - - 334.837 55.2 4 334.8733_49.5 0 0 0 0 0 0 0 3333289.03 1150409.47 2584492.813 3711558.316 0 0 1842136.385 3639907.617 0 4891396.147 6058216.249 5075110.687 4151495.131 4653520.962 2308793.74 2300081.833 0 0 0 0 4411701.782 3218139.589 0 0 2562133.672 2930030.062 3863675.745 0 0 2679159.381 2779353.578 3775383.633 3205844.829 3622564.787 2779968.112 5389665.358 5844271.135 1270623.995 0 0 0 4570387.622 4983648.232 0 1283771.052 2065029.578 2255623.538 0 5048530.673 4362674.48 3218304.1 2732426.544 1885696.823 3935238.664 1604683.052 3438484.088 0 4085577.828 3131460.183 3344415.964 4177414.495 3331536.606 0 0 2554144.464 3351406.96 3513791.039 1959472.972 0 4554377.213 3158784.478 2501812.841 0 1639349.591 4978178.013 2611678.727 1130615.155 4907590.507 0 2735393.637 3245681.174 4478112.462 3557977.887 5491538.611 6427822.81 3989827.724 4041910.589 2126868.417 1858018.416 7730856.742 5623135.737 2285992.197 2450820.869 2358103.146 2764727.991 2848012.107 2388785.153 1938020.86 2301158.515 2252107.224 2949389.05 1925812.037 0 0 8341800.512 2764629.256 5812210.103 2962283.549 3413589.518 4575950.404 4451797.553 3523510.541 3273966.549 3588433.271 3678351.778 2590308.04 2126116.685 6692580.821 6078268.374 2895340.243 4410695.196 1823944.001 4658767.883 3330738.621 3911888.228 2167027.951 1835115.042 1390275.31 4306175.743 4342939.832 4179019.826 3279895.516 4615387.631 3951592.192 3819920.892 2996189.485 2762886.657 6052812.036 4642757.353 2025481.632 1813807.425 2586800.454 2666663.61 4004249.269 2007055.16 3219195.77 3013130.09 3262678.238 2954191.107 1820952.454 3377444.96 5194857.863 2315340.373 2249057.918 3767536.309 0 2427482.012 0 2918893.438 5200674.568 3387850.17 3332874.049 3312046.108 6655625.331 3298086.183 2781662.983 6955464.863 5451358.022 0 7062125.217 4022255.633 0 4582865.097 4187205.965 2351456.285 5328671.832 4947801.159 3152207.156 3876741.227 3784472.448 2276913.242 1969630.531 4622960.421 1021336.889 - - - - - 334.8733 49.5 4 334.9408_65 18652161.76 17123142.09 28536206.49 29893062.91 21581296.11 21073650.92 18360447.23 20419988.38 21279823.03 27090221.62 26951049.8 26542589.52 18681155.96 24193825.57 15758978.67 26472636.05 19377039.38 15549221.99 23045847.97 21254659.89 24747633.37 29560512.79 20749725.74 22300329.75 15462108.19 19306711.41 12989169.55 25220451.36 21046954.83 20886148.38 19339471.08 21955918.3 17688752.57 15474334.48 23858751.93 21447181.12 16476734.82 21505707.57 18618043.67 21754442.12 17005065.38 24425245.34 25897743.52 26405635.48 19197185.68 17467583.02 31057280.49 33569846.57 15018519.33 10742880.23 20800831.27 19762717.1 17844938.8 16623933.47 22948294.52 27217277.39 25151035.79 26245676.27 22747158.86 28809776.07 25735920.66 22351426.53 31220859.73 16024802.69 24432752.72 21493902.25 23649913.04 28776988.57 27599664.35 23952127.44 18441833.58 20195684.58 13570331.11 13348334.57 21762115.93 27591656.45 17977808.07 18900554.74 18064869.32 20836771.87 19335382.72 21602035.27 20840430.51 21804141.11 19023586.3 19380371.54 21636168.95 14942298.26 23636875.97 23982198.73 16716401.34 18616429.97 23199260.18 26392788.04 19578780.27 19548729.92 9395619.137 11041275.56 30975945.88 29887405.86 15626971.61 15374178.71 24603763.36 16887327.27 15622323.87 19623897.85 20346670.67 18025675.89 20112230.09 11542891.76 8364793.325 28996701.83 25104758.06 24507481.79 19724825.15 20144875.13 18474085.96 26250461.35 23976185.79 24464250.07 14575541.99 14612362.32 23170078.7 16664572.12 23891160.6 25394157.97 23986188.74 18878412.22 22208009.86 23625099.01 25994477.02 20152184.4 21351597.61 15376892.47 25572028.24 23389531.55 21065678.38 20278560.77 27007412.26 20528569.6 23148184.24 18518082.18 28712331.72 28300563.61 11646940.17 13507056.81 34006082.52 32226911.62 14728280.87 14521802.79 21265265.65 15252981.38 19700256.68 17482205.72 22407644.05 18571276.15 19867778.72 19567950.51 21993954.56 21255367.57 17931884.29 24546808.93 19409019.74 22525123.71 20489849.27 18956124.37 19797960.64 14838388.78 14426266.99 18129625.31 20817455.56 23349240.61 18113720.24 23730396.61 25769962.37 24524986.08 27350848.11 20861307.96 17021323.59 21029653.07 24621058.73 19734855.39 20828557.79 24167256.21 22803331.19 19975522.8 19690123.05 34512922.7 33651747.86 14822993.34 20834662.87 C06596 gamma-Pentachlorocyclohexene M+2ACN+H Unique NA 334.9408 65 4 334.9996_88.6 640978.2584 0 0 0 0 0 400656.1025 230802.5932 161647.7639 274976.0079 373384.8845 0 269741.2215 644696.2629 310182.0012 425541.222 0 0 315937.3667 403384.8204 393779.2441 934828.293 0 214631.9207 402216.7759 428032.9261 282589.4446 409802.0157 585350.2406 0 270031.703 380777.2679 123601.8611 150514.4993 458933.3016 0 281987.7328 330582.479 241531.2585 387562.6194 619472.2482 676956.4752 837723.9233 541640.7452 1475982.149 729918.0213 0 0 0 1466552.983 184368.4092 171436.3057 338328.5649 451131.161 297577.8408 344979.1429 316957.6771 0 319168.7481 201541.9449 366415.674 394134.6847 821460.6552 0 0 246950.2871 0 206671.8511 0 155263.6387 348663.1799 297986.203 346217.7777 327511.739 454850.3096 553109.4892 308116.4461 234061.1189 457497.9846 556592.78 400698.8197 633323.6425 871470.1319 492415.0457 690464.5721 0 433145.0991 0 403827.1789 679628.4731 336264.8095 192203.8098 700124.0539 684781.4689 301494.6825 256682.8543 1785065.521 1224437.502 231407.8048 227159.0637 249023.5945 277082.9773 518377.4254 0 0 357401.607 440664.4668 515356.3962 735132.9143 0 455205.2134 331735.1902 803124.8338 530591.0145 270699.1434 280026.2692 317408.757 321903.0405 359534.2874 467191.2202 285751.4813 281628.5941 259816.2009 370265.5082 0 391100.4229 484201.1957 308898.2741 602470.331 330560.286 580309.0585 254038.1812 550280.7796 326005.153 745888.6626 324745.0059 283043.5455 382259.0207 659739.4735 428899.7431 939769.9751 1022575.392 570884.6271 500999.9404 1084114.05 1063049.583 293451.0431 627473.42 198618.8747 247082.2503 422067.3058 154459.3923 215798.0478 237302.9229 0 386992.0281 523125.4749 0 119133.9258 249220.4511 1012934.715 847255.3328 549445.8325 254510.0483 0 0 175272.5237 195959.4088 213122.6091 720526.1605 0 0 0 0 308240.1371 434029.0662 206001.519 0 601713.6451 0 233376.6936 244193.3294 568636.4993 284779.2122 530848.3084 1013554.888 1302342.846 406683.3797 490273.1766 1087289.487 1041432.898 C13410;C20450 Transfluthrin;(2356-Tetrafluorophenyl)methyl(1R3S)-3-(22-dichloroethenyl)-22-dimethylcyclopropanecarboxylate;25-Furandicarboxylate;Furan-25-dicarboxylate M+H-2H2O;2M+Na Multiple NA;NA 334.9996 88.6 4;4 335.0148_73.1 0 0 0 0 0 0 63522.30405 370546.0542 0 139854.5803 303479.0252 0 0 108111.2656 95193.55672 125321.4154 226875.3946 268934.6629 443123.583 49679.27143 0 272695.7454 0 132029.9132 0 599648.2044 383681.1369 0 0 924556.7947 0 0 0 0 0 0 360529.435 0 0 0 0 0 0 0 0 652307.319 0 0 1037673.955 0 0 0 0 0 0 0 192184.5697 0 0 524190.5672 0 575111.1434 0 0 0 29455.45291 435862.1654 0 532361.041 60949.46408 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319869.0547 0 47145.45792 0 0 0 0 0 0 0 0 0 0 0 0 0 272494.6544 0 0 451058.3373 0 0 0 0 0 0 0 123939.4006 0 0 0 0 0 440127.5268 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334117.5689 245774.3371 0 0 0 0 0 0 0 0 0 0 292941.1064 0 0 0 0 0 0 0 259679.1888 0 334076.0342 0 0 874729.8928 0 0 0 0 0 0 0 0 C05695 gamma-Glutamyl-Se-methylselenocysteine;5-L-Glutamyl-Se-methylselenocysteine M+Na Unique InChIKey=IEFQLTYCECVOLL-UHFFFAOYSA-N 335.0148 73.1 4 335.0188_62.1 22949742.89 11743203.32 13283732.15 13191209.64 41546650.5 40673856.5 23377970.46 25769870.27 25328605.31 28268802.5 28760099.77 22738784.06 25331570.56 30244863.78 23417032.99 33188414.05 30213386 25916317.16 28470724.25 24168004.78 25446083.69 43999710.3 25583359.73 30867412.93 40160841.19 41978447.64 27984746.71 23402174.22 33755734.84 31623556.67 30094402.57 30939667.22 31446029.93 35020502.94 34020684.22 26750523.4 26298417.09 36102731.93 28132870.83 32457751.14 32964427.37 41151119.46 37644786.57 37121074.05 41660202.04 41618242.13 9429500.629 11526219.77 11044739.17 6703829.191 20828729.71 24526633.31 27117376.87 28867200.26 28848103.66 23208595.08 24185063.94 28050039.41 26973458.88 18571387.23 24290915.86 29071320.64 44604149.42 46331702.63 32798736.77 24856536.02 21730895.74 26713614.61 22617538.37 26226802.65 31499798.5 38776712.15 24356800.94 26862349.33 28482713.07 34604853.51 38189624.93 22219719.3 26419591.73 27649180.62 27246329.9 33143718.63 31309422.59 33129460.35 34599118.54 25970839.12 27577726.57 34629204.86 32760841.02 42871512.25 35964564.6 36122578.24 45105052.23 37793150.13 15679352.99 20730275.11 5782817.953 6802805.807 14441354.68 14460150.4 24384387.57 23366037.57 27942055.81 28513263.04 29562633.28 33014004.97 29651518.43 36129110.54 35511296.62 15707522.47 37603843.53 20433000.92 42172353.49 28319314.13 25463071.53 31825773.26 29217861.8 30165489.07 30656616.83 30324230.22 21129496.14 19755027.24 29871920.54 31586780.38 27261222.4 34456764.47 30625946.51 38892939.18 35939954 27177696.43 37444810.9 30727607.97 33233771.45 34342209.41 38847224.21 33268764.25 31155732.4 35902600.97 36345768.5 44299419.07 37413097.74 35786193.63 13367581.91 12648071.54 7000723.041 10504189.3 12782194.82 12448463.15 21697237.47 23025308.45 36149879.39 25448542.05 24114329.53 25434778.06 31913713.66 34480027.73 33812681.9 31994889.61 25667892.83 24789071.69 42069421.48 38349118.47 35400168.02 34810838.44 31462595.81 33991524.61 31604057.55 22601902.41 20894208.34 40869310.98 36405499.03 31126813.43 24578856.31 29005399.64 38065010.25 42095954.85 40006476.64 27723445.93 43095078.85 32816164.08 32306103.26 33755610.67 34436650.17 29144125.68 35963854.49 32620577.81 31562253.25 11153177.42 11929761.24 11041428.46 19830071.88 - - - - - 335.0188 62.1 4 335.0699_33.5 0 0 0 0 0 0 0 0 15343667.87 0 0 0 0 0 0 0 0 0 0 0 2918325.987 0 0 0 0 0 0 375163.2266 0 0 0 0 0 0 0 0 0 8684550.857 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2578204.492 0 9464204.437 0 0 0 0 0 0 0 0 0 0 0 0 0 3731181.203 9099522.492 0 0 0 7114308.733 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6874476.861 0 0 0 0 0 8227693.996 0 0 0 0 0 0 7734714.45 0 0 11134930.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7185693.834 0 0 0 0 0 0 0 0 0 0 C06686;C11685;C13416 Griseofulvin;Clorgyline;Sodium equilin sulfate M+H-H2O;M+ACN+Na;M+H-2H2O Multiple InChIKey=DDUHZTYCFQRHIY-RBHXEPJQSA-N;NA;NA 335.0699 33.5 4;4;4 335.0735_271.1 0 0 0 0 6338725.651 5070127.407 1022578.117 1857040.548 6945856.272 4675316.103 7204339.389 24728436.63 14173377.98 8343412.212 2863985.384 7419609.857 7004769.183 1087938.765 7744166.635 1797097.192 6431689.725 7068730.928 4009223.425 7540784.828 6921918.353 6732603.995 2189331.979 10089754.5 9261551.011 11601486.87 5159421.677 7266329.671 17540172.02 8125563.079 5087324.058 17575618.06 13590189.3 7753562.568 2652202.909 5781447.97 3813179.616 9911226.922 6268272.395 5747372.368 7357162.493 6854853.187 0 0 103928.5262 900634.8593 464526.5355 334637.9582 913413.0693 954056.8344 4904089.68 1304031.264 3785112.411 4274982.5 8160555.86 12768363.22 1578734.854 5542146.971 10183644.71 2959219.471 2745198.692 1053723.997 2119481.119 7781281.513 5759469.437 9554607.751 5543351.858 9961766.454 905883.497 1170429.878 20383552.08 8035958.774 7567072.73 5123910.392 7191294.71 14642457 5447305.99 4647304.559 11983112.94 14936090.97 3545382.598 18228109.87 8200914.301 9511314.231 7103453.018 11588376.35 5356416.416 14783318.12 6677044.334 7141316.531 497104.6396 446021.6593 868283.7428 1695616.585 1311290.744 1359673.99 1700932.158 1799981.458 10177324.53 3998634.925 10668421.56 3268791.664 4531441.742 3995996.351 5085985.666 26000274.08 8270638.555 2622863.379 16918590.42 5677338.238 5172577.298 5228927.385 4550450.732 7585942.332 6950761.495 8739219.7 1649612.894 1646692.656 4006687.879 7990670.726 13007871.16 6240496.382 5277111.648 8069854.381 9487734.025 11199721.25 8873939.674 7684635.864 17133403.54 3755393.749 9726781.133 5648110.818 3607750.557 4833261.265 4739922.76 6899849.115 5265030.332 2624619.226 1366669.592 1382076.315 1757620.859 944516.3476 635343.9941 652788.3411 787026.2301 643233.888 6194500.354 1481748.162 1970670.059 2849728.574 8209584.003 9276988.319 8574848.947 11424550.74 4221879.5 12719467.6 12794350.52 13927800.49 13655280.57 5164771.563 3325803.051 8582114.67 3048019.09 800094.8903 750126.9016 8442675.149 12289533.58 5280695.283 2681682.858 12797133.03 10419570.34 21209902.45 8784008.692 3867395.721 13754484.54 12324213.7 9883013.371 10571359.18 7013883.165 9093461.304 8353423.003 4335480.808 4382135.746 687599.4773 696180.9034 1020225.524 608915.5997 C01225;C04641;C04703;C09770;C10517;C18347 sn-Glycero-3-phospho-1-inositol;1-(sn-Glycero-3-phospho)-1D-myo-inositol;2-(alpha-D-Galactosyl)-sn-glycerol 3-phosphate;alpha-D-Galactosyl-(11)-sn-glycerol 3-phosphate;1-O-alpha-D-Galactosyl-sn-glycerol 3-phosphate;6-Methoxytaxifolin;2-(alpha-D-Glucosyl)-sn-glycerol 3-phosphate;55-Dehydrodivanillate M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=BMVUIWJCUQSHLZ-UJGXJMNGSA-N;NA;NA;NA;NA;NA 335.0735 271.1 2;2;2;2;2;2 335.0947_71.4 0 0 0 0 6650549.373 6706179.289 1667223.563 823848.1776 17616666.44 2202783.655 3999087.928 5993659.561 6402165.391 2489750.955 2696283.038 2545845.822 2535811.779 1232628.594 1946558.489 2430820.441 2995099.988 1110317.116 2266674.116 3643804.775 6670549.596 6387563.965 6587326.758 3162451.555 1769131.466 6777851.075 3758107.324 4634588.231 3402900.039 3590664.925 2315250.412 11010109.34 8464188.749 2969290.656 1764378.59 5687191.791 983222.8326 4742646.996 2035656.212 2107207.933 6012251.008 6719135.287 0 0 0 0 0 0 3184141.895 3303584.728 2904256.748 521320.0641 870503.6751 1279121.848 3432194.368 9568284.45 2239174.634 3528235.41 4903507.147 1594677.754 640267.1651 1666951.234 1264786.028 3692755.689 11140224.18 8093769.301 1319743.66 8916852.337 3205280.169 3178920.272 10696131.29 5720281.896 3012147.122 1505013.895 3802678.47 6077426.65 2866662.563 2530076.737 4228963.229 9401821.955 651230.5698 9105969.425 5516264.674 4916478.844 2774837.902 6016228.373 1969383.247 4592235.891 6266449.164 6969564.512 0 0 0 1588361.375 1581228.493 1535967.434 3029864.403 2987031.939 4557214.328 3771696.955 3603152.268 2035226.404 4089732.455 2249837.751 2574711.903 25924195.87 3449343.858 2867284.319 3971784.535 2912730.93 2873437.633 2319431.105 3118051.438 3283916.055 2746699.295 3032346.074 3120229.824 3036088.062 2564824.816 2972182.142 5703552.275 3584814.905 2608519.324 3659688.576 4869706.664 5200205.488 3224294.245 3882114.563 6288513.239 3068495.106 5701376.627 2770148.062 3043856.157 2616192.643 2300638.814 2984253.091 4209999.451 4050475.173 1557215.701 1525777.483 1545355.576 0 0 0 2999766.039 3337505.822 3591478.801 492399.826 2612160.761 3654922.756 6573659.848 3043957.357 2421281.593 3740018.92 3321387.336 6263321.623 5505351.201 4524761.828 5707123.733 1361381.673 1308413.679 10240468.38 267681.9915 2724691.453 2677172.78 3461144.844 3761407.367 2016895.127 1137600.852 5448202.582 3915410.652 12531067.86 5609766.6 2636304.201 4037734.822 5361182.276 5105198.112 5453769.935 3695111.488 9839603.136 7442497.285 6951747.939 7525858.555 0 0 0 0 C10966;C12400 Chlorpromazine N-oxide;19-Hydroxy-8-O-methyltetrangulol M+H;M+H Multiple InChIKey=LFDFWIIFGRXCFR-UHFFFAOYSA-N;NA 335.0947 71.4 3;3 335.1251_199.5 17617683.76 8093087.879 8608516.539 11124224.22 12474826.21 20231259.88 15900464.89 10543234.98 19595890.8 25652520.33 12630829.51 36098763.31 7194605.72 13777270.52 18636992.35 11375760.19 19919062.56 12987539.6 9821713.745 25886327.4 22894852.94 20473581.25 13938276.19 12869375.58 7347327.401 22248947.64 22247648.23 32286269.89 27132238.24 12124154.52 21232230.74 22779728.88 11991093.65 21062478.54 27905535.79 22301444.69 20364486.99 0 25080584.63 18845939.19 0 0 0 27495848.74 10011749.06 13602583.08 0 0 0 0 9271773.248 0 0 0 0 0 0 0 0 30119572.21 16575134.69 0 0 0 0 0 0 11097194.68 13546792.39 30794333.45 20123057.68 17469322.68 28442312.71 26443990.54 0 31183294.11 26402215.61 27182976.9 28376611.97 16810832.58 28638859.81 33612983.47 0 19198702.43 28897728.98 0 13791987.98 35152624.2 33201663.49 27394673.89 15316590.61 0 19152329.52 21878872.18 19099146.31 15714499.31 0 0 0 0 25274340.45 20273525.42 0 30903787.39 0 30039730.04 0 0 6390334.505 0 30277821.71 33127315.61 0 19329587.04 27834995.39 27472221.96 27429543.92 23856305.76 14734016.97 20999501.77 19248356.15 17750839.95 0 0 22354483.33 0 30467253.56 19778259.13 25756256.54 0 13204800.28 23489341.83 0 21571310.72 31319076.76 0 0 35754485.4 30733989.29 0 0 19036595.6 17814549.56 16651082.53 15406798.88 19379519.17 23826002.4 15765022.13 36210450.63 0 0 0 0 0 0 22780315.2 17487388.08 13666452.26 0 0 13180911.28 0 4020308.952 9653814.453 4787635.353 24916804.72 13573457.5 33293077.53 33682179.27 0 0 0 31202572.2 0 0 20863503.15 17752762.21 0 19742687.13 0 21551695.69 6293764.613 0 0 0 0 0 10849345 17390599.84 20741211.25 10111946.2 C08200 Neostigmine methylsulfate M+H Unique NA 335.1251 199.5 3 335.2207_13.3 16735710.7 109993747.2 76954576.46 78548004.75 1109934.705 984986.5646 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 825463.5655 877513.2748 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 908091.7539 998577.9914 73472341.47 75267886.59 105999059.5 93074655.31 87723480.03 82040020.85 2131145.715 1888450.713 659951.2714 690366.7587 688244.584 695108.8674 0 594190.647 615214.2774 693384.6886 615466.3298 629142.3709 570624.6372 611137.7279 675706.4797 597337.2469 625396.8383 654411.0558 613458.7243 623588.7596 1788779.358 1797933.616 644589.1236 684114.8038 588762.8855 624520.4718 651617.3291 636206.181 621403.1311 664381.0467 622063.0499 620167.1935 639784.9713 567508.0015 597477.1976 680427.4371 631966.0618 652309.6798 674467.7219 637793.5818 1925118.155 1854736.337 85237366.46 85335414.46 98561373.74 93497805.87 89443897.69 87782443.02 1644081.259 1725494.156 477968.6783 472805.3196 467576.9892 463710.0419 494947.4365 446604.7401 486530.2061 1331665.007 510604.8523 431099.1766 499462.9672 446179.0246 429840.5395 510680.7785 466627.723 433732.4178 474478.34 471374.8097 1844462.185 1541902.361 473136.5995 440537.4442 488114.646 503257.0103 504004.5621 478691.2992 454156.9407 2193190.044 519497.2824 459018.8611 494314.7182 420543.5475 438262.6805 459172.2244 443241.3232 422070.7594 452416.3045 481694.35 2050613.502 2059535.774 81829932.83 78333402.96 101564767.9 94565912.8 82370910.05 79804925.55 928161.1946 820542.8055 0 0 0 0 0 0 0 0 0 0 0 0 3901595.25 3340073.84 5092640.536 0 0 650965.8045 527753.136 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 907368.7045 913487.7691 79985045.52 81165375.05 99383484.81 20876049.51 C05949;C05953;C05954;C05955;C05957;C05958;C09125;C09150;C11876;C14504;C14815;C14913;C15159;C18173 12-Keto-leukotriene B4;12-Keto-LTB4;5-Hydroxy-12-oxo-delta581114-eicosapolyenoic acid;Prostaglandin A2;PGA2;Medullin;Prostaglandin B2;PGB2;Prostaglandin C2;PGC2;Prostaglandin J2;PGJ2;delta-12-Prostaglandin J2;delta-12-PGJ2;Lathyrol;17-Oxogrindelic acid;6beta7beta-Dihydroxykaurenoic acid;ent-6alpha7alpha-Dihydroxykaur-16-en-19-oic acid;Di-n-hexyl phthalate;Dihexyl 12-benzenedicarboxylate;Dihexyl phthalate;56-Epoxytetraene;(7E9E11Z13E)-(5S6S15S)-56-Epoxy-15-hydroxyeicosa-791113-tetraenoic acid;(7E9E11Z13E)-(5S6S15S)-56-Epoxy-15-hydroxyicosa-791113-tetraenoic acid;17beta-Hydroxy-4-oxa-5alpha-androstan-3-one acetate;3beta13-Dihydroxy-16-(hydroxymethylene)-1317-seco-5alpha-androstan-17-oic acid delta-lactone;Resolvin E2;5S18R-Dihydroxy-6E8Z11Z14Z16E-eicosapentaenoic acid M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=SJVWVCVZWMJXOK-NOJHDUNKSA-N;InChIKey=MYHXHCUNDDAEOZ-BMVCOECRSA-N;InChIKey=PRFXRIUZNKLRHM-RYPCXPIFSA-N;InChIKey=CMBOTAQMTNMTBD-VDCLNPBKNA-N;InChIKey=UQOQENZZLBSFKO-POPPZSFYSA-N;InChIKey=TUXFWOHFPFBNEJ-GJGHEGAFSA-N;NA;NA;InChIKey=MXCZWKLLVGCJTB-UHFFFAOYNA-N;NA;NA;NA;NA;NA 335.2207 13.3 3;3;3;3;3;3;3;3;3;3;3;3;3;3 335.8212_60.9 0 5216035.081 891965.4563 1298048.392 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13685950.82 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 628882.8005 1280024.54 5912731.873 7870979.995 1083530.86 956266.7459 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 537056.7448 521104.7681 9132132.804 8897647.348 917361.1827 957266.955 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 913772.1134 866641.0119 9315050.889 8381536.266 908264.3872 748465.3828 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1142994.454 1118828.158 9741753.815 0 - - - - - 335.8212 60.9 4 335.9143_72.3 0 0 0 0 0 432490.5925 0 409783.2284 418575.5782 770387.0689 940635.8644 774129.3802 767447.9205 987191.0955 0 895199.7416 317618.7521 448076.9257 1859933.703 500114.9435 848837.0614 792673.9434 283899.0936 440005.1674 1210324.902 1248810.109 258004.9826 632232.7558 285979.3375 729906.9644 376177.597 725196.2317 1438484.229 570796.2864 933721.3776 383028.9409 360701.5902 1181469.322 342745.4349 413608.3423 354582.0555 775377.8966 1753009.532 1148740.983 1337999.008 1244537.444 757352.3536 0 0 0 0 0 0 0 239657.5559 0 0 0 0 0 0 0 1167668.95 0 0 0 0 0 0 0 0 0 0 0 0 1075353.112 0 0 0 0 0 0 489951.5852 823481.0292 654274.4037 1048606.435 285844.378 0 0 372594.8911 0 219688.5118 1179177.23 1117451.636 736393.4037 0 0 0 0 0 0 0 824886.6286 0 322497.4244 573208.0961 0 1125441.759 1994943.189 0 533568.7988 0 853069.5106 725723.7609 0 0 401281.15 622982.6494 455604.3226 418208.5315 0 0 828328.0794 306441.0925 0 0 0 2081680.02 631380.8355 400157.8882 638065.5884 655670.1456 316543.1563 0 434973.2199 933878.4769 0 0 1089120.95 490400.0406 1331871.726 991619.2119 0 0 0 0 0 0 0 0 747527.0282 0 0 0 496979.4257 308701.9023 0 606929.4815 0 312228.1853 982531.0887 911688.303 833529.969 1304449.246 0 1683134.965 804974.2185 0 0 855717.9388 637459.6617 0 0 661068.7671 562195.1641 666102.0417 624874.6705 0 478845.2505 538165.8027 0 657091.0312 596234.8687 618934.3648 564506.3143 1125548.072 1145132.002 537992.0282 175805.3533 0 0 - - - - - 335.9143 72.3 4 335.9252_54.6 1411204.665 1040738.02 557464.8453 1469061.293 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1814216.65 922231.1039 1468872.462 3272100.726 1209945.952 1377841.182 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1518507.777 0 0 0 1333673.658 0 0 0 0 0 0 0 1241387.341 1890873.078 2507017.443 2292482.945 1949152.658 1909876.83 0 0 0 0 1007918.366 0 0 0 0 0 2485641.932 0 0 0 0 0 0 0 0 0 1963068.658 0 0 0 0 0 0 0 0 1822480.625 0 0 0 0 0 0 0 0 0 0 0 0 1716147.401 1858555.855 0 1502085.313 1492359.085 1152682.906 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1065686.32 0 0 0 0 0 0 0 0 0 0 0 0 0 1488830.978 0 1157682.947 0 0 661066.9079 0 0 1685021.113 1721392.581 1608218.6 1407943.817 C13377 Mercuric chloride;Mercury(II) chloride M+ACN+Na Unique NA 335.9252 54.6 4 335.9468_59.8 0 1398710.186 2481690.699 2498135.062 1000355.521 367031.9102 1194602.54 1896458.576 690044.6523 3194135.395 1759222.809 944292.8239 364950.9482 1824985.693 913370.6229 0 588287.2327 1057464.02 0 972296.996 2245073.65 0 670265.6089 650838.7132 780812.3139 0 1494490.918 1378390.888 2192911.754 2245667.602 382822.5659 515280.0274 0 172435.6898 0 1228228.961 0 2412608.197 1356634.677 1636272.68 516162.1156 0 0 3568570.539 0 0 2088731.866 2914863.455 1406613.618 0 1526403.518 488986.7666 1263357.51 1061921.87 2199788.387 2210086.391 2338383.736 1526070.113 1009150.661 1550875.172 1430484.077 1169768.385 1290357.488 2428021.301 1102712.002 1373504.211 940979.0127 1279332.018 1480496.864 1536948.838 714507.8259 778243.8503 703542.2275 1782628.018 1050569.646 3619536.368 608846.447 762196.5567 550321.8407 857404.1851 888481.7288 1202865.537 1058859.783 792224.186 2304635.035 1279418.5 1047717.698 1044600.826 2210856.12 556521.3444 1556287.924 1860418.338 5185846.8 1343837.379 926504.4384 782041.6211 0 0 1572735.033 2558648.825 872112.8787 925351.1571 3150043.912 2958477.932 559486.463 1492670.521 815767.1377 1269903.993 0 0 0 1101753.601 0 1601535.085 1385978.891 2274280.268 1184345.571 958247.6621 1119236.98 2312345.471 841752.5044 690308.6259 945308.9205 1899837.271 875638.6936 0 953478.2378 391794.4889 0 1419413.079 2190628.715 2172597.418 592437.6036 838634.8085 555315.0813 1458025.678 723635.6244 843311.786 3084420.186 0 991022.7548 1024120.804 1041362.4 2142688.351 0 813661.1732 2494679.307 1767277.899 783371.3722 633607.4459 1633055.795 1386264.369 802852.5478 1371044.019 779442.6359 544206.5414 473497.7812 917810.3392 1097073.195 1220080.55 0 0 0 2724723.988 3889709.247 0 489526.8385 984312.7724 1365871.292 0 0 2036868.707 1109852.559 887557.2011 1901067.408 0 2358954.023 1234679.753 0 624783.9973 2697214.624 2146530.759 1720376.539 1109471.208 476907.2913 1757186.961 992160.9024 1597436.281 2231027.325 0 0 - - - - - 335.9468 59.8 4 335.9834_80.4 3981128.193 975116.0396 2588628.724 617178.7122 852450.7686 464203.7888 95978.60591 0 0 0 352820.4677 0 0 0 0 0 0 0 0 0 0 346328.1595 0 0 468504.711 398798.1733 0 0 0 0 0 0 0 1880454.931 0 2756770.45 243421.0529 0 0 0 3903297.902 1964128.759 0 116456.7632 455567.3644 439797.6335 1004929.676 2114676.106 1372898.206 1644548.782 947315.0997 832140.4674 260660.3771 266720.1917 0 0 0 0 0 2608713.926 0 0 0 0 0 0 0 0 472434.3926 0 0 0 241962.395 290602.3281 291356.6619 0 2286790.126 0 0 227325.1551 0 0 0 4196474.129 0 3732019.932 0 349753.3482 0 191633.3874 0 457641.3626 503403.5739 474334.8214 892265.9672 1631891.096 919468.403 1047052.507 1075004.912 1403681.126 257165.6535 270736.5941 0 0 659396.8526 0 0 0 0 1209651.151 3116040.563 0 258426.7722 1003427.19 0 0 0 0 0 0 261034.5146 266100.1236 1461962.652 3210946.964 3523944.134 314116.6892 0 320030.8954 0 0 0 0 1684485.165 0 0 0 0 277293.7014 0 1240081.266 441148.6242 414716.2735 929061.0366 996546.4546 2297022.626 474104.7225 865602.8088 1658725.262 0 0 0 0 0 0 0 0 0 0 0 0 300387.1391 0 0 0 0 0 2352941.916 0 0 81780.56963 0 0 1622518.681 0 0 0 2803719.855 0 0 0 2604840.674 0 0 0 0 162693.4756 153765.0265 1817360.688 1454112.197 526785.2715 3018726.836 C19066 Chlomethoxyfen M+Na Unique NA 335.9834 80.4 4 336.0121_69.9 0 0 0 0 1344543.069 862767.9975 1275295.634 0 0 0 0 0 0 0 1417436.676 0 0 1178943.891 0 0 0 0 793222.9263 1273637.808 901026.3362 521380.1899 1432777.01 0 1904476.455 0 1817815.687 0 0 0 0 2053625.36 0 794285.6486 0 1406193.102 1609581.145 2214487.312 0 0 935430.5783 0 0 0 0 0 0 0 278781.9647 606524.7702 0 1792130.878 0 0 0 0 1861522.576 3001876.604 0 0 0 642237.7052 1784400.409 0 0 0 0 1877296.937 436803.2482 309388.2546 703955.6235 0 0 1307915.844 0 0 0 2598071.236 3727982.143 1917143.934 564313.7488 1511621.967 2078395.123 1196681.793 1962768.834 2563481.456 1592926.041 1624356.688 554844.1132 407587.1357 2407031.975 564753.5504 0 0 0 0 204128.0233 317637.2124 0 0 1266392.337 1141777.045 0 4532771.267 1532312.272 0 0 4189482.461 3425961.565 0 1365594.862 0 937414.3333 844623.654 1797365.792 0 232438.8107 207287.7564 1868741.443 1962709.355 782593.6183 0 2135868.15 0 1138621.827 0 2653189.127 0 1420821.895 0 1894459.571 1024185.64 933471.7224 2125687.164 0 885599.3382 269581.5735 266905.7533 0 0 0 0 0 0 232309.4186 203485.1174 1853999.437 0 420044.1415 1609932.858 1718766.579 1392551.1 2050847.008 0 1795940.039 1204030.675 1639705.148 0 390130.5822 6979452.491 4423886.713 1131188.94 2636518.947 522009.7317 268793.4143 1956674.66 1483257.783 1258044.176 1595105.337 1572426.092 2373949.995 1796163.095 1178069.644 1832191.541 1243987.771 895228.597 2348677.722 1485510.079 0 4674019.421 1114251.535 0 244993.4552 0 0 0 0 C16198;C16840;C17168;C18490 (Z)-4-(2-Hydroxy-5-sulfonatophenyl)-2-oxo-3-butenoate;Eudistomin G;Eudistomin H;Tetraconazole M+ACN+Na;M+Na;M+Na;M+H-2H2O Multiple NA;NA;NA;NA 336.0121 69.9 4;4;4;4 336.0702_46.4 0 0 0 0 798876.7451 753957.5965 842007.5259 919460.9849 5392115.577 1643111.948 1667786.505 1440215.027 2908038.775 1742312.602 1261890.837 2053007.309 1433435.124 958883.7328 1396831.204 1222175.617 2169739.414 1516458.152 789390.6115 855602.9015 1044403.139 1127646.182 2058607.569 1173522.826 1022267.845 1573212.153 939241.9709 1337388.452 3101842.845 1148335.681 1970076.148 3457775.188 3319573.117 1050751.855 836915.5861 956139.0892 1436801.499 1267618.735 1160979.049 1063423.068 1558452.784 1132090.375 0 0 0 0 0 0 873708.3746 958579.2851 1231506.331 518836.7002 556614.5129 1973904.89 1785175.793 2132240.831 179830.1994 565489.4306 762802.9321 1204944.094 122929.0467 648427.8734 2097267.487 3223847.887 3218010.492 1202687.556 0 1468480.468 903588.5358 926925.7033 2579740.867 1165214.967 1460158.538 1067149.586 2070889.119 1222277.465 2319410.256 792336.959 2245631.269 4100392.984 1370626.537 4224804.096 2711805.544 2662027.033 1430733.913 2490433.187 1346218.33 2011740.622 1221786.533 1366421.444 0 0 0 0 0 0 949126.929 1065472.584 638849.4904 1094075.505 3601414.653 1294646.182 1492869.74 235322.4324 1430854.499 4307621.286 2858002.853 684317.3614 1310252.093 2647606.804 3066177.628 895653.0893 683366.404 1228985.604 1531914.79 664354.9739 889026.0682 860436.2062 1287081.263 1156475.403 2267035.69 891835.607 325959.5903 2471204.215 2333728.55 3000679.698 1080489.637 779978.8033 4976696.061 3024280.299 2413830.382 637829.6747 1607322.384 696666.154 1946641.419 1438939.417 1520538.918 1532621.775 0 0 0 0 0 0 1045627.882 971747.9165 330239.5556 923475.2473 909521.7897 704933.017 1595896.891 650427.4239 991460.0888 1162233.933 1678722.923 1812633.582 2127123.422 2345285.425 0 0 0 4552244.773 664561.8651 1091070.333 1090115.47 1062162.906 1522043.778 2320897.755 317954.1543 3036617.974 1694198.361 5733110.499 2205368.475 1226725.846 1887394.567 2407860.093 2689816.39 1628327.859 1052832.854 1165440.082 1289509.96 1613910.933 1385917.816 0 0 0 0 C05925;C20566 Dihydroneopterin phosphate;2-Amino-4-hydroxy-6-(erythro-123-trihydroxypropyl)dihydropteridine phosphate;78-Dihydroneopterin 3-phosphate;78-Dihydroneopterin 2-phosphate M+H;M+H Multiple InChIKey=PLSQMGZYOGSOCE-XINAWCOVSA-N;NA 336.0702 46.4 3;3 336.0768_274.2 0 0 0 503623.463 734192.2355 743706.7896 213503.9129 256121.7697 976324.3976 642991.0499 753504.8775 2536203.094 1653612.931 693015.4354 542871.5398 726538.553 673067.2964 242407.3339 835681.4857 261075.5282 1024527.756 824898.8249 438212.0228 757168.0082 575683.2242 793713.5624 370136.75 1172128.22 1051450.771 1139842.892 488342.95 659665.845 1923328.147 818736.727 577443.9061 2080005.159 1582202.525 824211.9337 278263.9759 675263.6734 489098.8479 1133932.279 597382.5169 917119.5198 746535.7763 796693.8443 501299.1781 962270.1253 470906.9155 623785.9266 1545372.531 1871580.748 1131213.468 1013694.689 1060231.422 1393051.761 1052394.648 1485449.933 1030279.186 1673749.449 1437376.948 567656.9221 632779.039 357773.7455 0 584483.1823 218671.1147 495944.8173 349360.7108 469335.2796 375213.8577 563013.2475 327123.1271 350619.7084 1436240.072 499230.2705 556193.8999 365482.8635 417308.035 972291.2617 398532.9809 258462.1547 721811.8057 1485087.575 285380.6218 1418653.032 524740.7136 653314.9342 496964.5328 715212.6587 344986.8487 1004527.553 409603.6874 512197.6783 1251001.038 1643262.931 590768.057 407966.6167 1089155.183 1553122.91 862200.3162 495423.3108 944449.045 875345.9634 782205.3371 537564.4017 582514.0114 364432.9992 682109.0825 2177951.274 555436.0937 575880.2473 1468809.907 400158.5211 770201.7999 684094.9039 598268.5446 727236.6106 606668.1838 917869.5088 204135.8866 333852.7509 626060.9378 909602.2577 1472954.565 803215.9927 608666.2633 560683.9856 2377969.017 780180.6399 1129626.713 769348.9824 1490250.124 308258.0701 841783.831 510152.0114 485316.986 343882.7249 433926.5906 836576.2158 443565.7045 408983.6934 1425084.012 1260670.961 783723.2472 526080.4519 1024337.669 1417495.641 447743.4614 213680.3141 432349.0848 677136.6447 611755.1457 465886.7622 634026.5102 687296.4388 827608.1733 1057998.961 666957.8073 1006816.117 1289908.205 1283598.843 1137234.33 272372.9201 320631.441 1221029.077 770254.6155 197186.4347 142043.2418 576115.3497 1064054.746 560505.1485 607292.6541 1494513.629 1044943.575 2212072.724 1207662.651 923518.8346 1012741.271 881065.8627 1174951.187 810433.4106 558001.7833 763377.2935 766859.2197 384632.4642 548311.391 1099829.182 1822703.376 208420.1735 575230.001 C07452;C11741;C15664;C19273 Tizanidine;SB 221284;B 823-08;N-4-(5-Nitro-2-furyl)-2-thiazolylacetamide;Furothiazole M+2ACN+H;M+H-H2O;M+H-H2O;M+2ACN+H Multiple InChIKey=XFYDIVBRZNQMJC-UHFFFAOYSA-N;NA;NA;NA 336.0768 274.2 4;4;4;4 336.098_71.6 0 0 0 0 697530.3297 463148.6674 1004979.915 1406272.426 1588515.339 0 228109.2465 400429.3861 466661.4527 0 908654.1249 493857.3419 262113.3488 0 1879315.605 832843.3289 241913.9649 3800714.037 133116.5074 157910.4084 436837.0562 467585.5373 475161.1356 181372.048 1563701.376 1024876.484 200293.6677 221331.6782 175093.6434 614929.0124 4230583.035 983988.346 677279.6078 1044772.894 356750.6707 254637.8992 0 226469.5887 764737.3451 0 535058.8786 618455.8564 0 0 0 0 0 0 308218.6949 213959.1752 233250.303 0 0 0 365626.0503 855075.7999 452566.7962 1545476.879 1404868.781 0 0 1907141.716 270897.4565 194049.3163 828617.992 618694.9608 89758.10959 584054.1456 285358.3399 429824.6235 886946.0321 393711.2 1437699.701 1527974.528 281567.1655 391033.2135 0 1014718.559 203539.0299 642795.6208 933970.8088 545571.9997 216413.3869 225251.8795 1338360.576 459301.9688 1113642.015 361074.2043 500224.3152 358990.7844 3250725.792 637877.0441 0 1933236.063 432198.1019 1742056.173 256303.5738 295893.0991 376145.1804 304816.8732 171501.0034 0 322800.0299 0 1153158.433 3837431.257 228254.6244 121172.0398 2141547.584 1770746.472 0 0 966542.052 517211.0174 120203.8435 969524.2524 250515.7007 260934.5486 1173969.413 999768.4678 562208.3066 233902.831 78666.08931 562237.7279 484964.6342 550577.0997 242220.5947 250717.9296 664191.5433 298883.7538 490847.1964 0 324213.2652 979622.679 0 457168.64 392696.5022 369406.358 0 170355.434 523220.3954 0 0 0 320180.7116 304441.3569 301712.2925 0 544680.8867 893363.7248 721955.2862 962274.6029 283386.8372 0 312039.0473 423983.9281 667422.345 1426729.864 1100025.767 3332496.839 0 555639.8555 0 310428.926 300922.1363 297726.5119 232816.5413 0 0 1312423.857 693046.0677 519088.3075 382075.0971 376834.0834 0 416133.3818 349370.5186 334336.936 2150590.095 522635.7057 484715.3247 579615.6398 429598.3678 0 0 429171.7013 0 C06664;C06981;C10954;C12393;C14589;C18282;C18283;C18485 Thienamycin;Estazolam;Naproanilide;Prekinamycin;12-Bis(4-nitrophenyl)ethane;44-Dinitrodibenzyl;5-Chrysenecarboxylate;4-Chrysenecarboxylate;Pyriftalid M+ACN+Na;M+ACN+H;M+2Na-H;M+NH4;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+NH4 Multiple NA;NA;NA;NA;NA;NA;NA;NA 336.098 71.6 4;4;4;4;4;4;4;4 336.1286_81.6 1188229.374 1307782.858 974341.1601 725461.3867 2174196.362 2041898.733 1643978.705 729597.1969 1252647.537 2018756.92 1378764.789 1224010.647 1461257.864 1199078.961 608064.7073 1003684.394 1812454.488 1828310.81 2227532.367 1565165.203 1530848.69 1920470.927 1809568.945 1281290.093 1831864.115 1545065.959 676926.7956 1353927.534 1830928.978 1532283.503 262083.3753 2117092.558 1379126.864 1104575.876 584488.2423 984408.5891 1865619.438 903795.501 1644243.652 1243907.808 1680718.049 1259365.362 1817835.439 780940.7069 1620749.477 1224758.001 1109881.551 1071716.029 903301.4917 1026210.308 735246.1724 868549.4656 1375197.686 1097610.474 1315418.01 1415619.369 1064305.045 1498806.105 1633127.961 777811.1996 1291634.989 1384329.166 1287675.714 1666005.596 1361566.715 1715485.027 1736551.272 2018435.028 1133085.527 1768226.196 1383427.589 1790431.275 1442828.383 1234315.122 1298426.748 1751130.906 1206679.044 1127172.349 1163917.641 822833.8459 1175256.343 1421002.186 1538189.696 2064833.036 1824864.769 1378591.193 1333612.713 1373800.789 1110012.087 1996004.008 1528563.626 1367756.207 2025986.741 1954060.959 1460258.753 965535.9898 971651.749 1245493.209 1163615.331 832654.8807 1637625.768 2218898.399 1260201.05 1778503.151 2161765.75 1731497.297 2048872.081 1478869.022 1121557.345 1472644.45 787493.8071 1742814.332 1353685.153 1586457.567 976911.6641 950561.9097 419324.635 2068574.149 1003825.449 1458930.378 2034697.733 1643873.151 954092.1594 1467883.856 813930.76 1527412.071 2010685.78 1334093.095 1142236.992 938135.5779 1704505.144 1290300.706 1514397.793 678640.7004 2068448.686 788987.9545 1312510.189 696669.809 1245650.682 1610607.86 1521397.585 800417.2069 751127.2681 1014321.273 1419418.807 1435852.062 1218391.535 987199.1573 1622639.885 1053658.923 1797652.651 1013927.707 1092556.572 1050726.529 1614257.995 1191285.717 887082.4741 1559695.935 1927605.863 1216953.297 1701463.72 884459.4989 1512799.255 1918794.143 1726083.377 933815.1247 1408642.981 1611840.429 1371640.987 1465196.505 1536247.595 2015990.734 880999.6022 1009700.229 1212461.508 1479856.983 1421950.965 1296149.926 1336692.713 1750830.902 1881139.388 1855569.107 914854.8461 1267493.661 1564324.539 764792.0322 1248586.692 696579.3916 1372849.957 862962.7332 1530124.834 C06906;C08570;C09176 Chlorpromazine;Tuliposide B;Eseridine M+NH4;M+ACN+H;M+2Na-H Multiple InChIKey=ZPEIMTDSQAKGNT-UHFFFAOYSA-N;NA;NA 336.1286 81.6 4;4;4 336.1287_10.1 1487023.816 1348756.447 992929.0714 1086011.248 1276439.937 1047597.741 1401557.232 1283560.56 1447370.249 1417705.012 1293549.109 1461093.249 1236784.834 1139996.534 1207460.409 1072046.473 1404451.289 1329953.531 1147214.219 1298549.751 1224105.135 1091352.264 1215150.885 1262785.451 994166.2759 1391139.264 1011242.288 1271135.154 1275851.859 1193918.357 1037448.668 1213744.371 1026867.21 1254638.436 1446686.208 1230113.724 1514144.593 1240763.915 1263028.984 1268011.619 1212928.352 906174.5568 1162320.454 1198438.304 702650.4734 1226359.728 995305.1013 839798.1213 759011.1307 1013250.898 1002558.851 848658.783 1116706.489 1002015.058 1347053.54 1170262.459 1412002.786 1115621.03 1166732.909 1221145.417 1263445.124 1067912.751 1184743.186 1436199.455 1187576.187 1069320.741 1135770.737 1198000.592 1037229.284 1173201.835 1228805.327 821157.4423 1297792.174 1369074.185 1030490.589 1326421.737 1583317.214 1414683.031 1404713.915 1056529.687 1310744.494 1395011.589 1174237.51 1338065.208 1363150.329 1093383.377 1218880.889 1419352.929 1321189.323 1373538.991 1431225.747 1218031.584 1208357.767 1391007.177 1072028.644 762701.8018 666940.5868 726195.7804 639205.1647 610528.109 903095.4851 851043.5902 912488.4337 1298476.265 812213.4213 949468.2373 1104049.488 1181563.294 1395180.397 1309789.914 1511586.591 1454728.886 1094514.516 1061126.784 1334441.614 1389909.741 1400240.046 1223293.45 1109258.826 1137146.41 1430830.588 1143443.243 1102198.221 1320424.555 989626.2147 1452181.928 1373127.504 1080712.522 1480262.936 1446335.964 1060642.551 1371739.73 1429047.853 1339932.744 1416471.32 1280005.525 1275527.496 1456212.244 1289940.868 1398225.113 1320917.355 1354396.162 1010653.831 769393.5148 847853.243 891045.7332 839645.8055 900621.473 1218843.415 1262100.15 1092543.428 1203682.568 1375220.801 1477251.265 1284632.927 1477176.853 1455433.124 1407997.62 1237378.071 1077576.801 1479104.543 1725476.847 1589882.856 1312261.283 1203226.737 1157471.82 1426064.745 1367191.8 1360931.369 1124189.561 1081619.381 1052248.663 904387.4658 1022951.42 1130439.695 1068352.061 1294985.546 1085434.982 982541.5265 1080838.29 1165450.277 1000839.375 1175040.057 1394225.328 1246545.247 1137224.753 1018572.582 1013830.108 654627.3127 706522.852 1172291.963 C06906;C08570;C09176 Chlorpromazine;Tuliposide B;Eseridine M+NH4;M+ACN+H;M+2Na-H Multiple InChIKey=ZPEIMTDSQAKGNT-UHFFFAOYSA-N;NA;NA 336.1287 10.1 4;4;4 336.1288_202.5 3968421.877 1813311.44 2280745.897 1741481.028 2295695.88 1853052.661 1436763.253 1945721.723 1844065.291 1624681.922 2944393.893 2361402.833 3968853.137 2365197.812 1282419.167 1867778.108 1305744.984 1974678.208 2371238.149 2203289.675 1517911.901 2060837.891 1630575.987 1764858.661 2369315.292 1814489.443 2111518.216 1669919.412 4617878.508 2338631.878 2589497.49 2273842.5 1474153.865 1791683.135 2422787.741 2899516.415 4418294.772 3420898.301 3815402.876 1601350.167 0 2966887.956 3492026.229 2890159.317 3580463.385 3020310.748 1866863.233 1912562.479 1795003.405 2432700.333 1665337.654 1068337.835 0 0 0 3198680.45 0 2025917.144 0 2369234.413 1592290.491 2137964.112 0 2660157.173 2939886.315 1654263.559 3377786.556 0 5156971.786 2688356.004 4137794.763 0 2173905.863 1992353.246 0 2301929.181 0 1420537.178 0 2256791.276 1313283.517 2559524.065 0 2565415.902 1339710.668 0 1551408.883 3221795.058 2150048.606 4005195.694 1565127.574 3748402.212 468383.2012 3535419.805 2930281.402 2837050.441 2523860.136 0 2294212.704 2542821.758 2780697.628 3521895.238 2765837.373 678253.8479 0 2255584.39 2308482.125 1436173.09 1332758.496 0 1498935.036 1002309.855 2480503.789 2271279.588 2262250.844 2086435.877 3247896.799 2569149.095 2346652.195 1545180.453 3951224.467 1833285.749 1647448.064 2535403.345 2867044.78 3087400.593 3251884.996 3312674.44 3628286.254 5014057.547 0 1656158.486 1837676.3 4010234.602 3627800.655 2846553.797 1602215.337 0 960828.1542 2201278.416 2734990.821 2832914.87 2147421.917 2754321.077 3148678.254 2462747.319 2641868.115 2867345.234 2550278.312 4318460.195 3421048.316 3514678.117 1324683.789 449262.247 3247449.73 184607.4541 4140008.965 2346035.325 4369018.887 4263438.266 0 2188171.745 1212029.34 951848.3775 335442.5817 3403906.355 0 3860097.268 2395013.306 1930729.119 2181859.655 3712334.549 2835558.699 2056153.36 592413.1124 1113213.14 616531.6688 3474466.927 2655896.719 0 258116.7982 0 2296732.284 2530081.807 0 2672086.903 2897994.061 1715986.537 1703660.539 2234659.926 3486409.051 C06906;C08570;C09176 Chlorpromazine;Tuliposide B;Eseridine M+NH4;M+ACN+H;M+2Na-H Multiple InChIKey=ZPEIMTDSQAKGNT-UHFFFAOYSA-N;NA;NA 336.1288 202.5 4;4;4 336.1399_129.5 62898.65364 0 0 0 0 0 0 218406.2865 2207483.436 560465.0956 689438.9401 2160134.008 2538643.406 824089.9701 459442.4817 644160.9409 470068.7095 0 760996.4778 0 693041.5181 1279259.557 496820.0225 1416519.825 0 0 1295885.726 0 945435.9686 939683.5676 1472930.433 845285.9258 2083974.903 692880.8464 1005604.176 3895916.946 2024423.604 1497345.12 268991.3964 1381656.532 623643.3378 1975673.683 0 452675.5535 0 0 0 0 0 0 0 0 0 0 427808.6956 0 191066.1941 384856.5164 0 1246332.257 292951.2406 749661.7779 1744456.251 753391.9837 400016.5194 396888.7473 403271.3557 882876.866 1326369.738 1495453.302 378544.167 1141288.545 0 0 1971498.524 502576.2518 704735.3701 288587.707 510110.4105 1662642.363 773630.0695 449967.1946 931652.0729 3056905.208 310606.6845 4329507.833 983187.8114 668081.0899 754664.1204 2017955.183 429060.4024 1702417.44 0 0 0 0 0 0 0 0 0 0 459178.8126 443417.0299 1725778.435 315645.1518 1576499.47 198360.1544 594681.6317 2138997.36 2252965.182 221649.3922 2136428.668 432765.2293 259681.4609 326929.7377 188996.7593 893024.9126 498395.7679 406335.4077 0 0 427795.3024 343334.962 1741579.799 555119.1056 869955.399 462032.6893 3210443.369 1081573.608 2351570.582 757137.4494 2696295.449 1259341.103 2637998.521 1009068.697 745940.6516 400522.1054 303813.539 174038.2638 0 0 0 0 0 0 0 0 0 0 349695.7339 306210.3905 375132.9596 324807.5162 1205175.588 920731.4764 606573.9789 924741.1448 338493.2042 1017973.508 1026205.117 2485380.654 1187363.449 562987.6585 786541.9283 1342314.326 538285.1508 0 0 1226064.235 1188223.291 952192.2048 584987.4924 1202455.792 1243140.997 3076218.882 866971.934 703710.4241 1277359.168 1103405.392 1278506.246 1118398.075 1148629.517 835286.6413 1677459.691 0 0 0 0 0 496237.8529 C04540 N4-(Acetyl-beta-D-glucosaminyl)asparagine;N4-(beta-N-Acetyl-D-glucosaminyl)-L-asparagine;1-beta-Aspartyl-N-acetyl-D-glucosaminylamine M+H Unique InChIKey=YTTRPBWEMMPYSW-HRRFRDKFSA-N 336.1399 129.5 3 336.1497_100.9 532648.0522 223497.8886 383641.6564 417301.6352 5948848.748 5786698.534 314457.6546 599898.3402 1193049.479 1866692.146 1886055.696 890511.801 1080786.324 1993235.652 608984.0961 1807370.41 1054210.823 522941.2035 860011.4526 925809.5892 2040207.497 3341600.864 2319657.747 1302546.905 6209919.625 6363248.024 843378.7966 1289132.83 1640638.273 938380.9296 1140416.214 1431748.956 1715899.414 1144044.2 1670830.467 1529782.673 1787027.083 1916398.331 953576.5548 1626405.963 1421524.562 2630134.312 2176725.812 1805507.897 6083030.643 6096452.182 619488.5084 541021.0346 520192.3173 912521.4008 5979458.753 6192255.774 2190913.346 2280241.312 1437448.52 593452.0569 863403.2691 700619.2057 961004.9011 943433.2973 764241.3385 1037898.694 3233406.554 978850.1652 1375214.671 645936.6459 583835.7175 1418036.007 662463.562 816095.2054 892524.2103 1045721.472 2056619.936 1950597.383 1010835.853 1741417.023 960688.6713 628428.8963 786775.7518 817828.3879 704649.398 813551.0325 1500386.067 1390897.583 1203984.492 758510.5423 878558.8425 1062564.184 1418092.911 2610592.414 1174881.36 1508908.634 6794830.773 6665521.457 4737935.379 4797079.906 793904.8223 313238.961 1924983.233 1766126.168 2574332.064 2539008.59 1460288.002 250982.3851 521871.2813 1649234.045 1068095.037 1167350.719 1837165.637 1239666.321 850899.6358 1129399.094 2742037.444 2375302.572 307076.3686 585636.8855 499052.6801 2410962.742 1905213.218 1711713.922 2104684.079 2140504.748 1962639.159 1145131.368 1492045.633 1242468.054 1242641.636 2012325.442 1720248.218 707744.7509 2438417.462 677319.5131 484464.8251 717795.49 2561010.746 1613557.301 1324118.697 2353456.552 3327663.411 3321724.993 8417015.721 7012006.58 1210495.844 1158580.91 65198.32319 201838.662 0 0 1223905.304 1268748.754 1713219.325 0 683065.4321 265600.6677 2746533.272 1774625.995 1314080.66 1351588.725 136127.0894 395927.5546 3787338.603 2658273.385 2183858.591 1783886.224 1250238.523 1958915.905 1290174.383 1148549.044 1049627.49 2329578.276 1062038.397 1816467.094 810788.0658 1428389.046 3013346.041 5936453.552 3577571.339 1436824.098 3198809.357 3260509.698 2705340.04 1425985.972 2183561.084 4046724.774 3563256.897 3640906.264 4719749.035 0 0 380704.3949 3038538.673 - - - - - 336.1497 100.9 4 336.2242_26.7 2782580.542 22142588.13 12603635.27 12818759.75 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11635760.07 10925338.75 20974820.14 19656918.93 11203184.49 10849356.42 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11661771.21 11015651.67 21462020.32 18596214.58 12484534.15 11672614.91 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10874248.45 10123493.65 20985752.17 19601730.47 12673327.74 12647569.25 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13060334.72 12916599.53 20789608.24 3978509.694 C11279 Myristyltrimethylaminium bromide;Tetradecyltrimethylammonium bromide;MTAB M+H Unique NA 336.2242 26.7 2 336.2377_17.7 0 0 0 0 0 0 186212.4598 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242213.4005 0 0 0 1120506.935 6238258.17 0 0 0 0 0 138849.9437 158564.0052 1082412.899 0 4091944.333 0 126339.6366 0 393513.7211 507784.0525 431609.1435 0 0 0 115820.0663 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311460.2168 1037542.708 177623.8555 0 0 2423373.985 0 0 1779888.89 0 0 0 0 0 0 0 0 0 0 0 1771101.096 1856711.801 184313.9662 122392.4235 0 0 140500.8684 0 0 0 283731.735 0 0 0 0 0 0 0 0 397141.2019 0 137154.8204 0 0 0 0 0 0 100976.8602 367958.2927 96563.26657 191131.8245 196242.1593 0 0 460408.6496 0 0 645220.0313 0 0 0 879664.2176 2808574.359 5985005.012 0 0 1039174.988 872109.5215 0 3998597.652 0 0 1135763.948 344193.9965 0 0 0 0 86112.88591 0 0 938375.1492 0 0 0 0 0 0 0 0 C03962;C04165 (-)-Menthyl O-beta-D-glucoside;()-Neomenthyl O-beta-D-glucoside M+NH4;M+NH4 Multiple InChIKey=GZSDZJZIZBGBON-LCWGFQIINA-N;NA 336.2377 17.7 4;4 336.3106_12.1 0 6015160.539 9310592.788 9096480.484 49599.74148 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2558940.45 2559784.135 0 0 0 0 0 0 0 0 0 0 8728927.272 5846670.819 6732104.314 11538903.6 648748.7809 240931.7771 0 299516.2062 321431.6381 257555.5 265076.5596 256979.7252 1897315.307 272121.8052 237322.5215 183154.81 201094.9073 290599.6922 311086.1272 269728.0744 275123.7427 255608.7056 230932.131 213969.8737 178353.576 341214.7925 282377.7955 211007.9206 211587.6939 243933.7145 194593.8934 0 271390.5355 0 251979.9021 0 283911.4181 253198.0925 253093.2446 149704.3323 261138.5437 323659.4338 445121.2803 206488.3542 250910.0981 354077.3193 331789.5885 0 238329.4611 0 12538901.53 1156222.363 828705.3514 829243.2136 810724.4912 928120.522 771509.6871 741098.1334 799113.0995 883059.8163 889926.9414 757278.6739 963930.3542 1114488.899 943766.774 1002942.343 559432.9244 957613.5999 877177.283 976000.9838 843034.645 895303.777 860280.1885 828374.7716 1139617.43 0 914173.6287 963910.6981 763817.8995 941928.0356 913162.2332 995124.5779 842385.9939 943307.5362 992599.6631 845971.4444 848534.7779 913463.3289 0 956498.5632 1055418.758 841706.9651 915420.0038 0 904492.1082 827511.6903 949088.2152 0 913056.8051 3482307.462 6618322.013 6752827.391 193692.1114 219313.6657 180477.1421 200382.6627 202540.7571 0 192724.4751 212766.9655 207404.4975 202661.8345 236870.3828 166222.1194 135185.9961 203814.4456 208189.4527 1991274.95 175287.3609 448501.7478 206708.1795 190955.0081 202535.8419 166103.4996 0 166132.0076 161538.9301 167059.6671 0 141791.0231 165546.4451 148145.048 128393.8642 134401.2047 91470.33101 0 141470.2253 145788.3801 180005.2842 187417.0572 145274.5793 5815588.076 9854307.19 146333.6381 218252.6409 C07861 Tridihexethyl M+NH4 Unique InChIKey=NPRHVSBSZMAEIN-UHFFFAOYSA-N 336.3106 12.1 4 336.326_26 0 0 0 0 21282205.05 20455228.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19771079.73 20816891.2 0 0 0 0 0 0 0 0 12953012.44 0 0 137515432 0 0 0 86766157.37 0 42712880.01 21010151.88 21027896.67 0 0 0 0 8993149.894 8532990.035 10021368.73 10354441.94 189937634.1 11590873.1 4688413.11 0 0 0 0 0 4917962.103 4806534.368 0 0 8493606.464 8359197.918 0 0 0 16638294.04 10171550.81 10148555.49 0 0 0 46286755.52 5754443.097 10754525.93 6274591.094 6644894.248 0 0 0 0 6162476.291 14593809.73 31981919.86 0 4131747.205 15762829.9 10181623.33 9287060.441 8963901.802 8477241.483 0 25638055.31 27745455.01 26874956.32 5226030.091 5033959.088 0 0 23016258.4 5281443.169 0 0 0 2688130.552 0 0 0 0 9106157.657 0 0 0 0 0 5053342.621 3983236.379 43606503.03 15213688.8 2793794.235 0 8137683.108 0 0 0 0 22192269.49 0 21773466.7 0 3922006.902 33386285.42 0 37645254.64 38359843.06 3451974.96 2353252.571 25815303.53 25658422.74 26447138.45 1100388.337 0 0 0 0 3421283.65 0 0 28134889.65 0 0 0 4700013.621 0 0 0 0 7389753.251 61158786.98 0 9513193.292 0 0 0 0 2109360.604 0 0 0 136569295.3 0 0 7235709.218 809156.3698 0 0 0 0 7773052.569 29745469.61 0 0 0 0 1875653.313 36820549.17 - - - - - 336.326 26 4 336.5859_246.9 0 206521.573 316369.4681 78590.85385 3190398.294 3331090.931 0 0 10613221.65 0 869986.9392 1574152.755 865682.8501 159543.8179 127315.0337 341691.5325 0 0 0 0 348053.2368 0 221657.2546 271839.3827 0 2073841.246 736169.4299 281893.5182 0 343494.5688 147994.8388 158230.7998 474549.1827 531788.3797 57178.55809 3034333.844 321529.7631 0 0 553933.7427 0 0 0 285335.8671 0 2135602.215 0 35232.89194 0 0 0 0 0 0 0 0 0 0 369718.9367 1282340.078 0 0 1446961.447 0 0 0 0 107636.632 0 0 0 493678.8946 0 0 832830.9307 2216122.15 0 0 0 0 0 0 244934.1508 878245.3284 0 359088.198 0 0 0 399180.4096 0 0 421463.2651 0 0 0 0 0 0 0 975474.4756 0 503138.0593 223358.5381 0 0 216485.1946 0 210794.189 9574061.902 297720.1347 0 357680.4634 818733.5996 430794.2803 193491.7196 0 218763.1558 0 192255.7942 768924.3906 0 0 194787.5658 0 0 0 548992.8264 746947.7814 353677.6303 346703.7695 239702.7632 527385.9718 0 806823.0195 0 0 726190.2094 0 212474.4045 0 0 0 0 0 0 0 0 0 0 132608.434 0 2074571.931 558629.9968 763074.4863 170646.6605 0 0 210426.7544 501019.0634 480481.9447 0 817735.6132 0 0 1360848.062 1902565.077 0 0 418799.4701 425898.4017 0 60138.55743 0 733879.214 1789419.658 0 0 707920.9167 0 1260437.187 234699.7558 518124.7085 5008953.246 0 1083325.416 0 0 0 0 733247.7669 - - - - - 336.5859 246.9 4 336.6891_51.2 34417113.53 189383392.3 126678875.4 126278129.4 24360788.34 23527341.13 16883046.93 28304661.45 21745131.32 32678744.85 35453068.81 25431310.59 27160160.09 21229258.76 22379376.98 35759107.36 26574649.12 19917414.48 28620010.05 16835426.45 24006867.75 35918543.86 14020249.43 22952488.34 21828425.19 22011049.07 18659102.61 23727362.05 28552526.87 24606243.57 22375596.68 25200587.97 19821983.97 23289347.34 29184187.89 16033721.5 10649024.29 28449524.69 21994098.67 26532221.05 28582760.23 29525058.52 34478057.33 28340627.1 21562402.86 21907932.16 120960485.3 95164126.21 180087614 161453419.9 142756686.1 140600876.2 14033108.29 14257248.05 25961644.2 22980997.3 30212714.06 29060238.18 26388932.1 19952368.49 21701316.74 24934475.83 40213902.68 23662854.85 23681201.72 17496815.52 19677425.65 26875248.31 26537339.43 23813748.19 21718491.33 27126244.6 12124806.24 12280476.75 23302270.47 30486997.73 29194606.5 14723959.39 17053960.03 23641858.61 22854613.6 25919727.83 14738739.82 29986018.32 23485758.77 33188443.5 26297127.8 26089332.79 22812528.87 26104221.22 22726650.58 25590764.84 23038214.9 22383286.14 121412508.6 122187721.4 156732945.9 148980829 138240200.4 135876908.8 8989375.785 8835947.931 24248066.77 16460629.69 24628666.78 20673791.33 19492588.72 26067608.5 16539887.85 13449120.99 41017662.62 15672489.72 34318151.84 25797227.84 22631288.33 26380181.77 21478451.81 32076153.64 32506979.12 27665670.41 7200432.571 7129919.04 15128511.22 18059844.77 41327504.39 35229025.77 22874943.71 28866594.05 35022024.57 38008504.96 30152704.55 23079406.16 31431748.32 14008201.3 23438162.15 24870399.14 24819055.38 25763920.2 32159247.76 27969631.71 19638467.86 20279442.43 123261566.8 119489518.5 162780838.2 146189555.6 129318332.5 130836101 9172968.013 10085565.64 27122368.02 9406081.074 21726526.5 16783372.74 24319549.02 25074847.9 26683913.68 23464744.94 20110084.29 23783776.32 31331011.8 41770435.26 23977029.6 21819119.06 24411096.89 22822965.54 21523988.5 8764607.798 8622595.538 32027868.47 33695647.05 21557353.04 9367816.764 26462807.91 35989466.46 17315867.91 32607912.26 18001877.42 10145753.46 23200430.34 24804235.02 22493809.66 28535439.99 26637218.22 35299145.18 19888045.9 19340076.89 133080305 131875438.2 140546497.6 45842166.03 - - - - - 336.6891 51.2 4 336.8307_58.2 0 445977.6369 382579.5707 278354.6997 0 0 0 0 260369.526 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206361.7071 0 0 0 0 0 0 0 0 0 330828.4504 0 0 0 0 0 0 0 0 0 0 0 0 159796.9478 425367.0489 593930.1645 95298.6632 103076.4981 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 423041.939 289931.2152 0 0 0 0 0 278325.5047 0 0 0 0 199592.4471 0 219938.452 0 335244.9682 0 217304.9305 86954.33367 377453.659 345921.8112 303534.1224 215752.4701 0 0 0 0 0 0 0 0 0 474341.1774 0 64331.41734 0 0 128427.6398 62674.90824 61631.41572 76198.43962 0 0 0 0 0 177182.7658 0 217553.5689 195721.9301 0 523454.4844 0 0 65159.90712 148952.1686 0 0 0 0 162732.1037 356605.7695 0 0 0 255183.1263 287574.8342 351894.5278 352376.7946 209690.527 389589.6869 0 0 0 0 82055.00358 0 0 0 414331.0076 529912.6247 0 0 0 0 0 370023.0417 0 233979.9802 0 0 145125.4046 39283.04805 0 0 114954.588 300633.8918 0 0 45371.93463 0 191650.8024 0 234487.0023 237601.2362 0 141060.1384 0 0 0 266914.9992 70001.55943 247522.7535 89731.97384 - - - - - 336.8307 58.2 4 336.8339_55.1 11213481.22 6471335.517 7111752.113 6968416.803 14884498.63 14103965.89 17683929.75 18604245.42 15901146.11 17503945.83 16999417.58 16874912.59 15377248.37 17746458.63 18285062.33 17321329.91 17137043.25 17511602.14 18822696.09 16938873.46 13408121.46 19572875.17 10864185.72 16660479.76 13621131.61 14436303.73 18425303.59 14331566.18 15786203.85 18486108.15 18190674.72 15656237.29 17239351.64 18188123.54 18042235.82 15167866.48 15207584.98 15870243.69 16509809.27 16858944.98 17859587.38 18172205.79 17440665.34 17370439.89 13208714.79 13626606.2 7024952.376 6975622.836 6062355.88 7929130.056 6541901.894 7436171.448 12366160.07 13256561.92 17287026.34 15780040.15 16279812.15 16402197.35 17895703.48 15721243.04 17910041.29 15811935.77 19254573.29 21005829.84 18305535.79 15410905.41 16362104.22 17001634.26 17657103.17 15795426.32 17761289.75 17660444.81 12240400.94 11944416.48 15589639.56 18378706.44 17680667.09 16048287.94 16498203.03 16429000.09 18836889.58 19809610.78 16664300.14 15994037.9 16687827.39 15626933.41 18304682.43 16997763.73 16476105.99 16709389.9 16514136.89 15755848.28 11955227.05 12707614.89 6471841.826 7180503.645 6735456.964 6468283.791 8333471.923 8183260.305 12324392.97 12041995.84 17944021.48 18240840.53 17544656.84 18821997.62 18196162.64 21866022.44 17996763.94 12911822.73 17648756.78 14805892.84 19594356.32 16669129.39 16231905.11 16392956.44 16944454.87 19114348.2 17479135.05 19676125.24 11653855.22 11892282.63 15965110.61 16190822.36 16056762.84 14753937.08 17618786.86 17361586.39 17162081.68 15781222.42 16258111.5 14481044.46 17809678.5 15496624.19 14827291.06 16304111.99 16782771.65 17172205.14 16995796.83 15280815.79 12601172.28 13331396.8 7268453.326 7462076.146 6355287.316 6699240.931 8603407.477 8035292.527 12566020.73 12497209.51 19136811.51 16011391.17 16554234.11 15447000.33 17042983.9 17006788.59 19424059.9 15927270.45 15574420.06 16579624.75 19014545.29 18901986.66 17061248.13 16231333.48 16363467.13 16635750.53 16945174.46 11866267.67 13537834.66 18137328.64 17782451.09 16452116.69 16309702.1 17210869.05 16016625.45 16605988.38 16653663.09 14932813.63 18828227.64 15220305.58 17600246.23 16436543.42 18110902.33 17182182.54 16231940.49 12352326.91 11969183.08 8866007.274 7655448.359 6586916.604 11224278.86 - - - - - 336.8339 55.1 4 336.8714_49.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 831354.246 1134358.882 921234.4162 1107687.252 1058358.52 860413.2713 834984.964 741867.9368 0 0 0 0 1894662.409 4214973.623 0 0 710146.6481 723169.3666 0 860306.7521 0 0 0 802319.0013 847212.4225 1281161.97 823654.7978 710622.6196 1101181.143 1053569.462 683041.5825 0 0 0 0 1397536.599 0 0 518695.8243 500238.8617 337301.414 1942562.735 1309039.745 720696.7416 480545.1609 2176111.559 1389919.083 0 0 821310.0163 1633415.346 662821.3481 1052056.658 1195091.384 606251.5711 0 0 578028.2297 890930.1606 872980.9188 0 2044174.061 0 0 826695.8118 0 0 1080156.564 0 0 1750820.573 0 0 0 0 1256482.291 0 2251411.084 956618.1115 1055824.498 0 0 2163567.549 1567055.833 0 0 311632.3902 378247.1513 785622.2687 582023.0264 0 480616.2958 0 321286.0805 801113.5738 0 2863990.456 2718140.529 718579.6935 1797463.867 0 773882.5647 1231725.649 0 584709.4576 1062027.824 783073.7411 798321.4764 429891.1033 0 2024265.814 1683577.992 0 1238031.598 0 1047019.405 624277.0062 794857.7712 0 0 0 1110683.569 1439337.748 1075815.26 0 996768.3677 964002.1911 1054364.779 300546.8322 0 1694227.9 1040291.841 0 0 435328.7404 441233.6867 1073145.861 0 851922.4751 387038.8253 396020.3456 480592.8501 0 0 2231886.083 0 362103.2886 0 0 0 0 0 1898913.789 952867.2723 805239.9486 0 2810532.46 0 403461.3226 2201089.036 1973420.582 0 2283660.977 971376.3569 0 1517179.432 961086.7003 0 1669538.666 0 558647.237 616525.0745 1043768.358 0 0 1205821.565 0 C04285 35-Dibromo-4-hydroxyphenylpyruvate M+H Unique NA 336.8714 49.4 3 336.9267_14.5 5628813.419 65908.19693 0 97316.9387 121235.6562 122044.2289 103940.4486 80046.57813 88674.13726 66009.35986 96388.62002 93041.57808 71496.27449 94383.10923 82678.06719 95293.68003 96185.35455 0 0 100470.5287 87792.27628 0 89769.07725 527896.4493 108845.9635 120108.0393 116487.5755 91518.07892 0 118886.6717 79665.52064 113825.6019 0 0 133044.8888 119845.5794 109054.9709 113207.558 113134.6872 123491.5166 97187.48355 115052.085 113940.8587 0 124632.8098 0 88503.23559 107667.1909 80781.75809 126997.0441 66254.04 0 196472.9758 185367.4608 158813.793 228238.9373 475483.9938 176023.8301 471314.4096 258480.0223 0 344094.4394 282918.1747 0 116230.1118 143869.7525 0 0 194760.6248 115300.8902 153767.6556 243635.0486 239833.5164 391866.5881 290451.6415 255723.7077 211328.6087 0 276778.5404 86463.04272 3828203.379 115974.2937 139563.4812 143383.1965 208611.7954 0 183504.6285 313600.0443 227666.4816 333596.4923 310016.0829 260443.8024 237941.8419 253810.088 76962.03381 147353.393 142805.0977 171330.1229 0 107858.648 333968.288 429524.6533 298344.3494 282102.5358 264821.527 213235.717 271679.5948 209786.0231 235901.7397 0 153282.1138 90577.12277 178548.1903 187054.9215 205868.3815 0 204593.6631 269500.4874 198748.9654 217603.2288 342244.6609 346645.2286 230293.5983 283544.5997 0 165904.822 229173.8295 232197.412 0 0 0 121184.3109 0 211942.9211 0 207282.0381 365508.789 0 168126.2823 237582.426 0 192226.6216 104432.1966 159497.1409 124123.1877 14711.86616 20996.25811 1139446.455 0 61534.83119 746141.3317 0 84668.84002 89745.46605 25580.58024 0 62249.85102 53057.62333 1333325.607 55446.77122 55212.41098 89516.11729 84208.07895 78692.21171 1208575.651 94302.37246 0 0 72321.74028 127066.8184 0 58763.92669 28710.24752 0 0 128633.3471 0 69261.2019 100551.9789 66035.28478 126254.517 61186.82834 98015.87679 86946.99843 53630.70045 106851.7 111564.994 95669.03167 1058659.68 74167.14292 4714448.898 - - - - - 336.9267 14.5 4 336.9385_63.9 11899877.11 11554892.86 20322581 20164315.8 14357055.48 14317885.9 12836359.04 14155019.32 14528070.52 14062390.97 19622718.43 18188115.73 13303277.74 15601627.76 12876944 17256768.88 12249429.67 11944094.76 15778861.08 15540274.86 17795205.82 0 13726269.82 14388716.19 13068887.08 14165333.38 11192540.43 18831745.47 13898475.37 14416095.45 12956073.68 14150078.55 10648660.71 11583208.58 15719462.82 14567876.07 12376581.74 14849407.15 12583674.86 15455252.67 14160047.66 10418520.92 17097357.65 15642867.6 13746437.91 12589676.07 21207384.78 21817197.37 10379658.22 6162286.064 12685836.85 13096103.35 12144701.89 11444988.64 16335727.97 18555148.47 17458344.03 17529719.49 15512096.52 19822164.93 16897680.27 16176530.47 19198626.15 11253464.67 16580547.09 15094423.82 16254704.36 20452478.75 18788869.53 17890936.52 12820103.57 12676574.46 9243837.978 9854783.899 14445486.87 16245912.23 11622402.03 12985619.7 11884352.83 14115050.9 13855982.28 14843446.96 14191563.86 14416234.02 12120002.18 13895792.28 15861675.05 10935408.16 15888997.21 15725382.64 11730224.55 14580980.08 17224045.29 12133766.62 13309145.04 13107555.66 5113946.735 7317643.532 20209558.07 19800606.4 10449297.84 10063296.92 17332300.96 11506074.29 11178628.15 12776389.39 14459475.66 12764715.41 13525993.53 7850970.098 6160529.009 19644807.29 18075378.08 16692650.17 13738895.15 13640937.24 12427851.42 18586719.47 17385897.18 16862977.19 10037899.67 10619304.19 14988787.65 11321060.78 16138897.47 15753542.62 16441257.23 14425728.97 16050199.22 16223568.58 15788252.91 13729261.82 14173075.68 10857254.11 14902934.7 15549259.31 14905622.59 13696098.4 17785089.13 12611886.41 13432251.56 12297935.09 19347625.89 19142825.65 7441192.983 8739204.243 22870853.68 22777501.2 9823069.58 10129675.8 14714027.93 10305047.33 13737967.65 12163833.98 15081612.5 12640261.33 13128429.08 13582978.36 15517235.38 14585959.25 12471906.33 17640772.08 14976281.85 15186699.95 13873425.52 13414559.34 13707647.52 10465674.18 9787424.26 12362530.55 14983895.39 15591467.41 12437155.54 16188626.55 16355815.8 15569910 16330543.64 13105553.3 10967985 14749723.55 15226073.73 13164898.06 13621725.11 16425455.41 13807246.02 12779562.84 12774702.07 22962111.57 23202838.66 9238896.333 13915175.11 C18860 Folpet M+ACN+H Unique InChIKey=HKIOYBQGHSTUDB-UHFFFAOYSA-N 336.9385 63.9 4 336.9651_67.9 0 0 0 0 0 0 0 0 0 0 0 432776.0673 117343.0405 0 0 0 0 0 0 0 0 0 0 0 0 0 3042194.532 600766.1593 1139225.635 0 0 0 0 0 0 2150642.688 0 0 0 0 0 1988971.724 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379905.7204 0 0 0 0 0 0 0 0 831681.5455 0 0 0 0 0 1709832.358 0 117920.2861 116317.2986 0 2623601.918 0 0 0 2060897.739 0 3348296.724 0 202893.7765 0 1147589.784 0 943886.1276 533527.3792 307343.515 0 0 0 0 0 0 0 543417.946 0 0 0 0 0 0 0 7588849.934 0 0 0 0 0 0 0 0 0 0 0 614995.0906 0 582721.7479 0 0 759351.9655 0 0 0 0 0 1025760.152 0 1030516.604 642808.1974 858945.3577 850074.027 0 0 684130.1622 747832.1329 0 0 0 0 0 0 0 0 0 0 0 0 724068.703 1397497.855 0 0 0 2642956.593 0 0 0 0 0 821619.6527 0 0 0 0 0 0 0 1114956.199 0 890319.9166 0 0 0 0 920453.0321 944695.7328 0 0 813095.7876 267257.7708 321156.9904 0 0 0 0 - - - - - 336.9651 67.9 4 336.997_90.7 0 0 0 0 0 0 169147.9028 0 0 0 200736.6809 0 0 320046.8263 131101.7423 0 0 0 0 214124.4498 181362.8061 556172.8344 0 73251.02286 0 0 0 0 327392.3508 0 0 0 72433.12613 0 190591.134 0 305657.1986 0 0 228230.2175 331750.4362 273819.3953 0 306316.1798 0 411326.2315 0 0 0 0 0 0 76156.34274 176915.6032 0 115085.1411 0 0 164823.2963 0 100237.8503 0 723539.9312 244383.6563 0 82863.61842 0 108221.6948 101030.794 0 59940.79599 97786.47557 0 162365.5404 275266.4778 387923.2517 256859.1689 33711.18689 364221.2555 338751.6767 0 237668.6561 730715.7187 452979.8963 468953.6305 0 340985.4202 126157.4692 0 488806.4411 75458.109 0 579672.5455 495557.0415 0 0 0 108927.2544 172151.2771 158647.1815 161972.8102 150968.9519 0 0 0 216144.6154 0 649816.4335 467826.6813 0 201717.8187 0 511487.3811 268032.8978 82655.77143 163660.6708 169578.8522 208174.7594 163452.8852 309703.8198 164781.1693 139940.1229 1072621.202 0 0 195484.4025 0 137468.0344 0 0 543077.7512 105878.4209 285811.9585 131895.9605 345882.1199 191077.6229 0 217378.3139 0 253664.3658 293476.8705 375959.8776 150683.8331 207894.6348 133581.8538 132349.1787 207604.9588 182442.2593 165451.8049 121496.9328 253148.7693 148318.028 137704.4147 142883.3271 176957.5206 186510.809 298391.0426 0 0 0 724641.6225 308419.571 345440.5144 0 0 209735.4968 124920.7097 140959.2545 149902.0818 489743.9323 0 0 0 0 181748.6401 257257.4685 238578.9531 0 0 171169.5767 0 148059.6185 211148.7073 186093.7082 331369.0509 312583.5499 311708.4841 228612.6146 219755.4473 242205.5023 642302.2769 C04711 5-(3-Hydroxy-4-acetoxybut-1-ynyl)-22-bithiophene M+2Na-H Unique NA 336.997 90.7 4 337.015_73.3 7764470.289 7619526.068 3955489.383 8826391.743 15302935.87 13235784.23 7870701.076 6082227.935 7036046.292 10728632.37 9184416.762 7552074.358 9442467.521 10283982.93 6372204.472 7437743.772 10156040.42 8297652.348 9329014.951 6347123.697 9134416.028 13250647.53 8543116.354 9198555.049 13596207.68 14972721.45 8746146.955 9036557.863 11464770.6 10377300.7 10149363.8 9536749.935 11147267.64 12107091.78 8146320.189 9042927.742 9464440.835 12028406.46 8861121.288 10677579.14 12028430.62 13240422.97 11918690.94 11508518.11 13734361.08 13213173.51 47069135.87 18396620.3 3100158.541 2934162.62 5814635.264 5314388.784 11751691.54 10255687.13 8834301.423 8233150.404 5960335.388 8735898.737 8961593.516 8267671.452 9821860.623 9787481.796 9494848.245 13367552.67 10914914.39 9471983.752 7803962.466 6572229.655 6181043.467 8623610.646 9576463.293 11768281 9889357.456 9747241.301 9807651.821 11030931.14 10566968.63 8403371.896 9251399.343 6592255.912 9478143.465 10788313.92 10384731.94 11148435.34 11051848.14 9651774.241 9443517.607 10442321.54 10789292.15 12864268.53 10506080.12 7747628.123 14034875.08 13159270.99 46032671.83 34302845.24 12969781.34 0 0 4698710.363 8862398.387 8167136.799 8946295.345 8936389.57 9494876.8 11324112.54 8880413.031 13018033.36 10844353.79 19097270.87 13566949.21 8067460.962 15585369.17 9028013.893 7334782.849 9625601.384 9271232.318 10537913.33 9438492.641 10714977.01 6419771.698 9887325.03 9469524.232 11754721.87 9000072.991 11496882.9 9195458.566 13300735.09 13595900.45 9331019.283 14492811.44 10734795.73 12487808.62 10250650.98 13823855.67 10100680.19 10473048.02 13398305.49 13724957.69 17743030.72 12796791.07 14268284.12 24507765.11 39381363.2 27660079.09 0 32500350.37 0 5913756.141 5530747.371 13296481.74 6739877.336 5637751.369 6330349.582 10295900.56 12062585.34 11692772.02 11842224.7 7788778.059 6817299.783 16844772.94 14125272.91 12825640.2 12358325.48 11070518.08 9974751.229 11237491.63 6127269.355 6801018.647 15862586.54 14171661.83 10459369.48 6126063.841 9001233.244 13104945.22 16113830.43 14625829.19 7797073.305 17020917.78 12447680.52 9028197.995 12414388.56 14412614.23 9659175.375 15119260.58 10273677.4 10850201.37 40265341.88 0 37413681.14 3673818.327 C18928;C19421 Dichlozoline;Ethyl selenac M+ACN+Na;M+2H Multiple NA;NA 337.015 73.3 4;4 337.0776_280 0 0 0 0 0 0 0 0 0 0 0 378782.2519 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147627.0139 0 0 0 383855.107 108076.5415 0 0 0 75499.94474 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 109912.9476 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 69199.89517 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 448134.8192 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98524.5279 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246064.1824 0 0 0 0 206917.9229 0 0 0 0 0 0 0 0 0 0 0 0 0 471914.0835 0 0 0 0 0 0 0 46602.76826 0 0 0 0 0 0 0 C03175;C07949;C10678;C11277;C12767 Shikimate 3-phosphate;Shikimate 5-phosphate;Tolcapone;Flindersiamine;Adefovir;PMEA;9-(2-Phosphonylmethoxyethyl)adenine;Dibenzthion;Sulbentine M+2ACN+H;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+Na Multiple NA;InChIKey=MIQPIUSUKVNLNT-UHFFFAOYSA-N;NA;NA;NA 337.0776 280 4;4;4;4;4 337.1094_78.6 57115763.64 0 0 2163129.226 101771310 97027170.89 30293820.26 57795610.63 98552349.35 113662633.3 123922251.9 153917564.1 148260265.2 87767365.91 68836677 164231859 103333691 32753851 80628566.04 87938619.2 102587319.9 145424844.3 86053311.27 102510061.5 95878749.95 99538216.02 111753618.3 101184747.5 152133135.1 114070353.1 119775602.9 86650574.42 117924345.6 140519338.1 113813360.2 113160839.1 138344023.2 169818831.9 86460305.93 112479006.2 145941339.4 186991618.2 123125944.4 147765567.9 98842561.49 93646312.66 2424549.502 3193101.022 3335485.974 26048497.23 29363256.08 30452324.99 33014236.03 35184313.39 88875837.91 51930340.91 88294379.59 75271508.44 72897490.47 153570432.1 84188931.34 108513527 171964165.9 113492931.7 115956454.2 80966908 57986191.57 137431870 122394922.3 150551711.4 99368479.11 78255094.16 31940355.43 35961632.56 127097807.2 127256084.8 97175324.45 93503076.78 80369442.32 119996557.7 124584881.4 90833815.75 132998627.6 210323805.1 103972860.4 253475150.6 121882112.7 96807499.89 87388070.45 148633611 69685334.08 114595249.6 82499514.78 79397764.49 28251501.45 29548483.84 25829045.49 26537363.78 31812688.13 31023574.16 34068212.98 32630581.43 109572800.3 66345094.41 171107434.2 77149453.87 119975536.1 76859111 90344592 84563060.57 165504065 77061133.16 115889375 104462897.4 92503946.69 85309100.97 84887043.2 108739402.2 113335356.8 110430898.5 31416176.57 31339813.19 124419993.5 120696108 179657337.1 118641216.4 116730989.7 96744307.88 215036953.9 192644139.6 114253340.6 115701231.7 151912724.8 73635927 220109107.6 79110474.74 84678662.46 111458833.4 105182292.1 78639709.55 66657319.04 66962094.98 29477661.45 29204535 27420384.21 25926307.45 32641099.22 32682994.53 30057172.23 31010573.91 75852701.21 54221800.28 60908771.29 53966021 105711822.9 107575993.8 108581892.5 138930197.4 97121201.73 137880258.5 120445113.9 177610087.4 102262421.2 115842229.6 109338666.3 118272662.9 85137586.21 30128710.08 30268670.26 121973244.9 126576131.1 147920505.2 55658161.26 109872202.5 175513806.6 200672799.9 121081690.8 100190388.6 147315788.3 111948773.6 160566600.4 124165385.6 115749878 111978531.7 153882405.4 69173282.74 67264589.39 32421649.6 32033494.77 27375031.17 91453822.98 C10523;C10529;C18363 Psoralidin;Sojagol;Firocoxib M+H;M+H;M+H Multiple InChIKey=YABIJLLNNFURIJ-UHFFFAOYSA-N;InChIKey=GSAVLDZAGYKJSO-UHFFFAOYSA-N;NA 337.1094 78.6 2;2;2 337.1531_102.3 6337017.68 4112451.952 4865601.121 5134645.385 43893452.19 42981013.15 3782227.043 5912568.65 9846688.749 14505989.73 14400564.03 8807256.01 9928729.714 15570999.83 6230840.455 14479159.02 9059121.367 5467749.025 7773217.768 7693305.748 15872188.13 24501137.1 17656508.55 10330397.02 44241461.34 45919125.19 7684799.198 10945241.47 13242318.5 8854886.65 9960819.32 11091419.14 12892815.74 9938319.78 13138679.35 13203672.4 14127162.23 14827389.17 8027076.078 12676708.33 11419324.87 20034099.84 16594495.67 14320431.96 42608303.38 42519124.64 6460098.556 6329141.273 5729057.107 8893029.915 45158904.12 42704248.79 17009211.54 16782027.65 10210205.19 6317411.018 8237049.597 6958899.026 8697697.912 8890772.913 6066908.124 9403286.892 20268896.78 8997916.644 10905797.38 6418226.315 5628351.534 11894536.35 6716138.449 7867922.942 8241766.606 10952052.48 15926328.67 15326472.06 9487634.477 13309703.36 8536199.51 6204940.425 7169733.736 7358534.723 6014103.093 8422459.616 12150878.87 9221227.071 10507035.48 7530764.183 8384974.462 7582644.138 11053570.09 17789084.91 9933585.797 12221455.38 48549005.43 47439043.15 35400313.16 36480977.28 7861644.524 5443412.115 17454236.22 17260883.28 17852912.14 17606882.13 10454803.93 2086960.32 6495118.586 11783159.37 7994734.867 10442133.05 15479231.86 15074185.64 11834192.43 7616233.334 19778469.91 13032451.7 3851458.636 6204177.393 5587610.481 18421375.73 14432099.15 12859967.89 13926335.3 15830232.46 15172017.1 9149540.414 5609955.37 11194767.21 10328108.22 16348099.71 15150703.42 4249404.947 17390957.66 6370789.511 5976491.221 7048029.499 23875166.54 12307547.73 9338806.871 17767426.42 24870708.31 27964817.3 58106483.38 52016055.88 10993402.57 9647807.727 2828683.54 1316214.405 0 0 7929756.155 8588112.405 15507017.84 0 4275110.738 3029089.838 22729695.7 15597872.41 11967570.1 13155956.16 2879650.23 3060892.189 25662933.42 26580455.03 18606124.13 16557818.82 10894559.12 17778816.02 10231307.02 7311638.915 7253717.784 16539998.82 12623624.65 17699390.06 5667105.076 13631430.01 27097327.96 30243433.48 27286258.37 11718440.57 21014744.25 26965214.81 25975001.99 15819328.79 16719595.95 28809454.31 21002038.77 26817513.12 32009015.42 0 0 3506255.942 25907373.48 C03032 Cyclopiazonic acid;alpha-Cyclopiazonate;alpha-Cyclopiazonic acid;CPA M+H Unique NA 337.1531 102.3 3 337.235_11.3 0 34163707.66 14746832.64 15648030.97 0 51639.02075 0 0 0 0 82067.03312 0 0 4781.16878 19587.52828 0 76467.76401 0 68045.17142 33465.28244 0 0 0 22084.33958 0 0 0 0 23572.39806 283907.8796 0 0 0 0 0 0 16988.45984 0 0 0 0 162456.4081 0 0 0 0 13585531.12 13237709.72 33046358.81 32121162.83 18602815.03 18059258.18 381298.8167 344914.9598 758793.3538 450536.0677 403657.185 389499.3913 0 382072.8297 392294.6973 357943.9845 346912.9391 0 0 0 375847.3095 0 0 0 391109.587 467718.6125 0 355786.1124 372880.2596 381543.61 405377.1491 559146.5678 345311.486 401690.679 424334.6394 400517.4199 0 0 298211.3179 0 462262.0539 0 0 331277.6432 0 349188.3509 433856.5148 337549.5965 17037691.57 17069223.27 34940349.78 29464662.56 16282265.13 16780289.86 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15407036.65 14363510.13 29874553.2 32296176.91 14211066 16748577.74 0 84813.20582 141664.0387 141275.326 0 136924.4743 0 0 0 87323.16932 0 221023.6795 0 0 87055.04266 0 0 0 0 95790.43915 0 135567.8811 125537.071 99713.38762 0 0 350128.7965 71496.24814 109634.0742 145735.4144 151615.0491 71543.06391 106726.7087 139954.7312 89375.0831 0 128435.9246 158720.9377 141479.2583 15252135.16 15657464.3 32764988.22 639951.3771 C00959;C02165;C04685;C04686;C04822;C04849;C05356;C05965;C05966;C09087;C09175;C14781;C14808;C14810;C14812;C14813;C14820;C14821;C14823 Prostaglandin B1;PGB1;Leukotriene B4;(6Z8E10E14Z)-(5S12R)-512-Dihydroxyeicosa-681014-tetraenoate;(6Z8E10E14Z)-(5S12R)-512-Dihydroxyicosa-681014-tetraenoate;LTB4;(13E)-(15S)-15-Hydroxy-9-oxoprosta-1013-dienoate;Prostaglandin A1;PGA1;(13E)-(15S)-15-Hydroxy-9-oxoprosta-1113-dienoate;Prostaglandin C1;8(R)-HPETE;(5Z9E11Z14Z)-(8R)-8-Hydroperoxyeicosa-591114-tetraenoate;(5Z9E11Z14Z)-(8R)-8-Hydroperoxyicosa-591114-tetraenoate;(5Z9E14Z)-(8xi11R12S)-1112-Epoxy-8-hydroxyicosa-5914-trienoic acid;(5Z9E14Z)-(8xi11R12S)-1112-Epoxy-8-hydroxyicosa-5914-trienoate;Hepoxilin A3;5(S)-HPETE;5(S)-Hydroperoxy-6-trans-81114-cis-eicosatetraenoic acid;(6E8Z11Z14Z)-(5S)-5-Hydroperoxyeicosa-681114-tetraenoate;(6E8Z11Z14Z)-(5S)-5-Hydroperoxyeicosa-681114-tetraenoic acid;(5S6E8Z11Z14Z)-5-Hydroperoxyicosa-681114-tetraenoate;12(S)-HPETE;(5Z8Z10E14Z)-(12S)-12-Hydroperoxyicosa-581014-tetraenoic acid;(5Z8Z10E14Z)-(12S)-12-Hydroperoxyicosa-581014-tetraenoate;12-Hydroperoxyeicosatetraenoate;12-Hydroperoxyicosatetraenoate;12-Hydroperoxyeicosatetraenoic acid;12-Hydroperoxyicosatetraenoic acid;15(S)-HPETE;(5Z8Z11Z13E)-(15S)-15-Hydroperoxyicosa-581113-tetraenoic acid;15-Hydroperoxyeicosatetraenoate;15-Hydroperoxyicosatetraenoate;15-Hydroperoxyeicosatetraenoic acid;15-Hydroperoxyicosatetraenoic acid;(5Z8Z11Z13E)-(15S)-15-Hydroperoxyicosa-581113-tetraenoate;Diterpenoid SP-II;Portulal;15H-1112-EETA;15-Hydroxy-1112-epoxyeicosatrienoic acid;(5Z8Z13E)-(15S)-1112-Epoxy-15-hydroxyeicosa-5813-trienoic acid;(5Z8Z13E)-(15S)-1112-Epoxy-15-hydroxyicosa-5813-trienoic acid;Hepoxilin A3;(5Z9E14Z)-(11S12S)-1112-Epoxy-8-hydroxyeicosa-5914-trienoic acid;(5Z9E14Z)-(11S12S)-1112-Epoxy-8-hydroxyicosa-5914-trienoic acid;Hepoxilin B3;(5Z8Z14Z)-(11S12S)-1112-Epoxy-10-hydroxyeicosa-5814-trienoic acid;(5Z8Z14Z)-(11S12S)-1112-Epoxy-10-hydroxyicosa-5814-trienoic acid;12(R)-HPETE;(5Z8Z10E14Z)-(12R)-12-Hydroperoxyeicosa-581014-tetraenoic acid;(5Z8Z10E14Z)-(12R)-12-Hydroperoxyicosa-581014-tetraenoic acid;11H-1415-EETA;11-Hydroxy-1415-EETA;11-Hydroxy-1415-epoxyeicosatrienoic acid;(5Z8Z12E)-1415-Epoxy-11-hydroxyeicosa-5812-trienoic acid;(5Z8Z12E)-1415-Epoxy-11-hydroxyicosa-5812-trienoic acid;11(R)-HPETE;(5Z8Z12E14Z)-(11R)-Hydroperoxyeicosa-581214-tetraenoic acid;(5Z8Z12E14Z)-(11R)-Hydroperoxyicosa-581214-tetraenoic acid;9(S)-HPETE;(5Z7E11Z14Z)-(9S)-9-Hydroperoxyeicosa-571114-tetraenoic acid;(5Z7E11Z14Z)-(9S)-9-Hydroperoxyicosa-571114-tetraenoic acid;8(S)-HPETE;(5Z9E11Z14Z)-(8S)-8-Hydroperoxyeicosa-591114-tetraenoic acid;(5Z9E11Z14Z)-(8S)-8-Hydroperoxyicosa-591114-tetraenoic acid M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=YBHMPNRDOVPQIN-VSOYFRJCSA-N;InChIKey=VNYSSYRCGWBHLG-AMOLWHMGSA-N;InChIKey=BGKHCLZFGPIKKU-LDDQNKHRSA-N;InChIKey=PUIBPGHAXSCVRF-AVAGBFCCNA-N;NA;NA;InChIKey=JNUUNUQHXIOFDA-JGKLHWIESA-N;InChIKey=ZIOZYRSDNLNNNJ-LQWMCKPYSA-N;InChIKey=BFWYTORDSFIVKP-VAEKSGALSA-N;NA;NA;InChIKey=GELFSVXLSDZDHE-YZSNCDGGSA-N;InChIKey=SGTUOBURCVMACZ-CIQDQOFUSA-N;InChIKey=DWNBPRRXEVJMPO-YZTVQBIISA-N;InChIKey=ZIOZYRSDNLNNNJ-ZYBDYUKJSA-N;InChIKey=WLMZMBKVRPUYIG-LTCHCNGXSA-N;InChIKey=PCGWZQXAGFGRTQ-WXMXURGXSA-N;NA;InChIKey=QQUFCXFFOZDXLA-VYOQERLCSA-N 337.235 11.3 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 337.2737_25.6 17997431.66 11462631.71 10806228.63 10428082.83 0 0 0 0 0 0 0 0 1041903.766 0 0 0 0 0 0 985902.762 0 0 1892794.632 2536307.063 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7710911.149 8445505.361 7259168.456 8869412.694 11337575.59 10110714.56 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1146836.573 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13145959.06 11943679.54 9903151.509 10312525.04 10944477.82 11986778.77 0 0 0 0 0 0 0 0 0 0 0 0 0 4783268.581 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10474164.26 11684037.67 10351005.7 11228656.94 9866286.009 11273050.18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7966730.734 7857422.046 9119560.187 13960051.65 C14680;C14977 5beta-Pregnane-3alpha17alpha20alpha-triol;2alpha-(Hydroxymethyl)-17-methyl-5alpha-androstane-3beta17beta-diol M+H;M+H Multiple NA;NA 337.2737 25.6 3;3 337.3292_25.9 0 0 0 0 2657789.631 2360637.96 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1984847.74 2499160.389 0 0 0 0 0 0 0 0 0 0 0 32337380.19 0 0 0 19613939.57 0 8147348.199 2479320.306 2561524.963 0 0 0 0 0 0 2873510.273 3198083.257 52147884.96 3166064.929 0 0 0 0 0 0 5689309.911 0 0 0 2571183.323 5538808.962 0 0 0 4509565.546 3076486.44 2968366.765 0 0 0 12092774.65 2849542.554 2453682.493 7941644.757 2785477.481 0 0 0 0 5207071.524 3818168.566 8314041.425 0 0 3886302.403 2879447.579 2825796.672 0 0 0 0 0 0 1060679.923 995190.2982 0 0 0 9603319.256 0 0 0 0 0 0 0 0 0 0 0 0 0 0 946544.6966 967682.2494 0 21400922.68 0 0 0 0 0 0 0 0 0 0 0 2220624.244 4291193.186 0 5305504.959 4544597.021 937826.5262 1061604.648 0 0 0 0 0 0 0 0 0 0 0 3700474.843 0 0 0 0 0 0 0 0 0 10480838.31 0 10410247.62 0 0 0 0 0 0 0 0 27869101.55 0 0 4000258.452 0 0 0 0 0 0 3958841.072 0 0 0 0 0 5030259.423 C15292;C15378 A-Nor-5alpha-cholestan-2-one;B-Norcholesterol;3beta-Hydroxy-B-norcholest-5-ene M+H-2H2O;M+H-2H2O Multiple NA;NA 337.3292 25.9 4;4 337.9042_69.7 4131545.932 4328551.349 3087185.89 2359162.977 1871396.831 1793139.317 715095.5156 461980.3422 651455.3755 608722.5751 850172.875 958533.7821 5169645.222 842194.6217 1096098.574 1327703.515 737195.6823 290981.7598 515687.0104 795702.4017 521191.2607 728620.6621 1776299.322 672829.9038 1590417.377 1657722.462 1271638.522 1229121.292 1099443.814 843279.3098 807076.313 754300.4881 852305.0269 1224235.484 1061432.14 677770.3707 1419584.183 1284728.521 1044349.716 1227543.5 1153936.904 1138916.424 689794.0582 520626.5349 1489895.485 1729185.597 2944774.164 2951847.961 4985734.516 7386477.199 1350925.79 2515934.427 1206847.792 1233111.409 723437.9414 658479.4093 726823.011 349087.0487 1019331.542 2087827.71 1259567.248 1161557.115 1340348.507 2268634.95 1146130.667 985638.4385 424807.6642 1213033.141 1585925.415 911335.1001 834983.406 991740.3975 1239013.374 1257979.304 1185240.589 821242.426 525986.9713 983013.4195 620941.0012 1216725.27 907122.8439 993918.4319 866497.7682 1242226.363 1486141.477 4130640.907 1531826.49 477874.1075 514047.3573 1480155.416 714231.1174 508589.5509 1700011.802 1580914.24 2125099.164 2220652.471 6000660.434 6014293.475 3886780.291 2807477.264 1086460.839 1001031.581 1157458.736 127527.3406 4801567.123 318418.4335 1095832.939 368980.1369 563776.9047 637037.8887 2000044.677 1200849.099 573525.5096 426021.9922 1016463.241 0 862498.8278 511611.3788 772550.997 2076665.327 1033781.482 913563.7211 428784.2152 1875494.822 1112105.781 991036.1957 1739168.908 347658.1674 1584721.574 3803102.823 492909.7459 946930.8273 2271050.117 719976.0277 2126357.976 539506.233 624924.8492 868335.9305 821136.4265 400385.6645 1695082.795 1662932.364 3180132.104 3107951.483 2990758.942 3647709.14 3498705.449 3985034.452 1015996.736 1089380.676 729456.0208 394581.804 508715.3592 771192.2858 1004390.092 481318.4897 1423082.316 1642678.906 1248717.173 747643.7334 1359763.99 1548667.22 0 0 1414882.783 1005210.386 667830.1893 998176.1984 975542.3925 0 478199.8425 1210695.629 480864.0947 440598.0188 1167346.858 381006.5409 441757.6195 582447.3284 2541686.205 677761.7832 825166.5821 935296.1006 787145.0388 580385.1069 1074594.969 1617869.705 1728317.47 3449760.131 3479201.778 3500279.239 5841285.215 C03224;C17080;C17099 35-Dibromo-L-tyrosine;35-Dibromo-tyrosine;35-Dibromotyrosine;Aeroplysinin 1 M+H;M+H;M+H Multiple NA;NA;NA 337.9042 69.7 3;3;3 337.9231_54.9 2545586.269 1311858.243 1180809.244 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1273323.304 1458266.713 1670336.502 1515081.174 0 1586472.336 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3118637.657 0 0 0 1856868.199 0 0 0 0 0 0 0 1210867.083 1221959.756 1903700.083 2009225.999 1386109.816 2734887.676 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1406557.027 0 0 0 0 0 0 0 0 0 0 0 0 0 582511.7393 0 0 0 1986072.393 0 0 0 0 0 0 0 0 1712457.785 1526361.42 1792552.23 1620515.797 1819851.551 1770762.867 0 2094029.096 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1435613.387 1805534.321 2006744.996 3463805.029 - - - - - 337.9231 54.9 4 337.9439_59.9 1466300.478 894819.149 1714077.69 0 0 0 378129.935 0 644444.8524 0 639869.2221 356827.9771 0 0 0 0 0 457393.3078 0 0 0 0 0 442159.3452 0 0 0 435062.2467 0 0 0 2411942.253 0 0 0 0 0 0 0 0 0 0 0 705531.079 0 0 1581764.213 1280719.729 0 0 0 0 1514716.092 789096.8316 1185905.97 1608960.765 602073.7586 1047806.655 265835.4275 0 641525.2722 2531843.474 0 0 729665.086 922802.8201 506749.0366 836329.8391 900073.7451 463607.0431 1414767.879 0 0 0 916025.5037 1063360.821 0 0 0 0 0 467969.1967 0 0 0 0 0 0 461252.4604 0 4097807.616 0 0 0 471006.432 0 0 0 1466267.051 654925.914 448692.1363 0 0 0 0 0 0 0 0 0 0 682038.7789 0 0 0 512478.359 0 0 0 0 425614.4433 570122.0294 0 0 0 0 0 0 0 2979385.834 1864835.23 0 0 0 0 416899.8112 0 0 616200.642 0 0 0 929900.6767 753223.3242 0 0 1383939.663 2097230.302 0 0 0 1589813.537 1022089.198 315295.4754 0 0 0 0 0 291859.2173 0 0 0 0 0 0 0 1369408.832 442431.4722 0 0 0 0 0 0 0 0 2132891.438 0 0 0 0 0 1205193.895 0 0 0 1335416.195 1092578.246 0 0 C04264 S-(4-Bromophenyl)-mercaptopyruvate M+ACN+Na Unique NA 337.9439 59.9 4 337.9687_114.2 0 0 0 0 2242694.305 1096787.701 782892.9544 787211.0332 1667558.026 2372384.43 1692334.024 1818123.171 1574016.183 1219731.194 0 0 0 0 1163189.573 0 1053388.89 0 954007.98 0 2345433.033 1421049.351 890527.0199 0 0 0 0 328057.7254 2040467.551 0 1411078.539 1630502.18 0 742002.7762 0 0 0 1703259.931 0 0 1663409.405 1449179.377 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 885183.7835 0 0 0 0 0 0 0 1153192.048 0 0 0 866193.2029 0 2444245.381 0 0 0 480631.8101 0 0 0 0 0 0 0 0 1221995.638 0 1267677.439 0 0 0 0 0 0 0 666616.7574 0 0 0 0 0 662017.8729 0 0 0 0 643692.4817 1622603.544 1962171.662 0 1025553.245 7361975.384 3556925.422 1452387.028 0 1343667.909 0 1982075.271 466920.6281 0 475823.3625 889106.2679 637304.4168 910084.8818 587993.778 0 0 0 0 0 0 0 0 0 0 0 0 0 838296.0696 0 0 0 0 1030966.881 2083755.926 2030156.795 941873.0688 0 917326.6032 0 0 0 895069.0807 0 0 0 851727.0494 1577174.926 7117585.238 804291.1526 0 2512569.678 0 1234522.717 779684.2839 0 0 0 0 0 0 0 0 0 - - - - - 337.9687 114.2 4 337.9806_67.9 14417417.76 18384078.31 15114276.81 15564265.92 2661712.976 2723014.259 3459009.039 4700196.364 0 2827517.796 3341048.825 3382928.689 1884611.735 2921202.363 1482577.992 1972925.88 2231483.196 1450029.61 4084052.626 2331970.372 1496466.785 1776385.539 1008163.248 0 2934656.468 2593062.51 4390474.803 1962184.074 2671226.918 1342856.697 3893500.657 2036415.071 2188171.627 0 2641599.015 0 1681483.717 2067325.175 2064358.237 4677907.356 2385553.694 0 1010982.771 4172126.118 2752017.137 2567235.232 16042167.01 16808415.36 20640521.02 22759198.17 13356070.75 13986179.74 2881704.162 1830066.189 0 505475.0068 2716705.362 0 4856021.85 1895558.767 2996071.879 0 2373585.161 2819166.327 4595246.348 0 0 1930001.875 3185537.448 0 0 1904943.323 1250601.345 1232643.282 5417161.553 0 0 0 3560486.248 2387059.603 0 3076061.416 2388391.523 2219736.11 2241221.657 2372823.08 4591459.155 0 1806858.432 4635808.415 0 2783883.152 1957374.057 2032643.839 13219561.69 13830477.9 20715206.07 19045663.78 12702943.09 12489036.44 449946.7945 2032150.145 2236225.963 8250741.132 2724868.462 3298811.792 0 3465263.514 3093697.717 9585528.706 3605647.746 2463989.98 0 1366986.212 0 3466849.763 4887389.407 5759688.48 764053.313 0 965729.5134 1253528.206 9367418.123 3919113.912 4938461.25 977356.6922 0 171188.6622 0 5945261.695 2079160.996 2402807.772 2777653.227 3230125.352 0 2355157.543 3542346.096 0 2338291.76 0 1677237.927 1754310.915 12185781.78 12605235.05 19028659.12 17684105.57 13784164.93 12157107.05 643233.8771 1247930.244 0 0 0 0 0 0 0 0 2145327.385 3035169.298 0 685261.3741 2240821.982 2955265.339 3941854.949 5126152.535 3033701.354 0 884256.4422 2033750.415 1235603.208 11248494.39 0 1239699.129 1160511.651 0 4742137.902 2695396.62 0 1170809.373 1855620.42 1981089.892 4147735.297 6883230.251 0 2080961.59 1339603.83 12658583.63 12676356.05 17254090.95 11415871.4 C19533 2255-Tetrachlorobenzidine M+NH4 Unique NA 337.9806 67.9 4 337.9833_193.3 153588.9222 285951.6016 253902.2341 0 1861850.086 1020515.672 0 0 471286.2276 528573.5888 0 0 0 738999.7356 0 720869.0218 0 0 0 0 0 0 0 413477.3303 1572410.716 0 0 0 590955.1935 294662.6177 472771.5498 555478.5156 559197.3559 0 0 0 0 429932.2298 0 0 0 0 945119.9923 1101320.55 0 804119.5332 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1465339.32 530745.3273 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1202174.199 0 867169.815 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308606.7766 645402.5815 0 0 747602.333 0 0 455899.3091 0 545764.1629 0 0 357620.4257 364337.4278 981687.9967 648943.9059 0 324759.8509 618553.1623 0 408683.9353 0 68128.24799 0 1496616.286 622267.2035 0 0 0 0 1345502.147 0 351955.4254 663886.1584 0 1112746.06 1821154.256 0 0 721000.1677 498012.0498 613250.5604 474050.447 993156.6036 68243.212 152801.6739 216458.7051 110507.6475 97088.33141 255925.0643 144319.155 0 1160240.51 0 0 0 1273551.783 0 0 1455391.246 344221.6694 235129.1429 0 1261722.772 623225.9997 1120654.078 0 772895.3561 205660.0181 191690.9577 135842.1289 1363113.658 914558.9223 517398.5586 0 537359.7937 206769.2035 0 350314.9165 0 0 0 1375048.963 496598.9076 1083028.673 563631.8985 1375665.653 406998.618 0 0 96380.07884 343265.3979 0 - - - - - 337.9833 193.3 4 338.0507_113.2 0 2417741.426 1927293.955 3003004.131 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1649792.886 2224991.365 2993856.563 5564231.834 3127823.22 3085824.14 0 0 0 613925.4622 309404.7385 558623.5441 298898.0857 302956.7047 343667.059 0 0 0 0 516171.8546 345894.3163 302459.082 0 0 0 0 300650.2958 352564.2499 368899.7644 0 0 509492.4227 303308.0002 0 0 0 299919.3479 0 0 0 427790.2098 0 0 0 599465.9095 0 0 0 2632093.833 2950956.965 3256860.708 4199180.599 3600816.972 3780414.865 0 0 0 0 0 150603.1539 0 299628.0428 149884.9735 0 0 0 0 0 0 0 0 0 0 0 144895.5875 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288577.903 0 0 173136.8013 147272.9613 1121929.168 1390240.702 1570321.974 1880991.716 1873859.693 1920788.797 46465.68264 0 0 476567.3838 145067.1518 188882.1723 0 0 0 0 667244.9571 0 0 0 0 0 0 0 0 568979.9994 0 0 0 0 0 0 0 0 0 0 0 62159.45256 0 0 0 0 0 0 148086.0168 2692313.31 2672918.996 2110568.285 997505.5428 C18730 Fluchloralin M+H-H2O Unique NA 338.0507 113.2 4 338.0806_70.5 1427004.628 363816.4016 0 0 1591409.349 1525095.872 0 0 0 0 0 0 1573350.499 0 0 0 0 0 0 0 0 0 735380.4933 0 0 0 0 0 0 0 0 0 0 0 156740.0841 0 0 0 0 0 0 0 0 0 1531957.796 0 660588.2567 709713.8295 393944.7163 801300.4544 1539629.607 1096385.725 1335755.515 1655503.34 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297570.4697 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 673132.5898 270448.8885 1516887.119 1446458.492 456044.2024 714778.8794 702440.8339 988824.0833 378865.3574 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1872369.415 380390.7926 0 0 0 0 2416970.554 0 0 0 0 0 0 0 617940.0587 0 0 0 0 0 617657.9869 1029432.466 662280.523 450466.0772 397373.9903 81458.11418 443765.0398 336975.3884 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230943.9455 0 0 0 0 0 881178.6411 0 0 0 942653.5747 0 0 0 0 0 584325.4925 1168993.997 1119892.24 984784.3505 1069547.26 1135584.121 1523009.664 C02713;C14001 N-Acetylmuramate;N-Acetylmuramic acid;N-Acetyl-D-muramoate;Sulbactam sodium M+2Na-H;M+2ACN+H Multiple InChIKey=MNLRQHMNZILYPY-FTNICRTINA-N;NA 338.0806 70.5 4;4 338.0931_76.2 987506.0454 990100.582 1214746.54 1839210.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 620948.6844 601536.6055 1082580.207 1173230.43 391950.2682 1160466.286 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 491847.0373 431034.8889 1078012.015 701096.284 1374179.903 760488.1255 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 896209.8002 971994.8283 1256784.775 1046957.12 1073316.997 1018237.662 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 529527.1732 485579.3293 768487.3618 2559171.366 C20288 N-Sulfonyloxy-PhIP M+NH4 Unique NA 338.0931 76.2 4 338.1065_75.4 929718.1097 0 0 0 1522889.205 3098569.158 101519.4524 463457.1698 838068.6441 943541.4307 1566400.055 554947.9263 1885403.698 852407.0119 578499.7148 2092518.561 1271670.447 228799.9823 687915.8238 521697.8171 985577.1638 1610474.283 996219.7636 1095363.966 2589144.933 2145039.62 1611401.973 1100182.661 1565858.69 650065.225 769707.6216 682609.996 1394991.066 1735086.905 1261445.754 713335.4346 1629559.886 1142774.115 1029936.27 1614314.245 981658.7245 2001339.799 1487156.535 1357426.622 1808593.611 2597767.541 0 0 804525.8402 191216.1013 287021.6186 0 321100.9679 730995.9571 689490.8516 565488.2538 872857.7351 801096.6774 722559.2033 3286176.297 679627.6826 847719.8609 1391479.284 1996748.503 1414834.639 683202.0512 510027.5606 1712260.311 981119.5603 1819155.035 1019945.333 726857.3315 356791.3377 581342.1 1433255.633 1440808.236 1057326.253 2220053.456 860180.1674 1283136.153 1315950.589 1160769.234 1331000.257 2236497.773 1026156.16 4129954.309 1030001.994 1156847.425 936510.3745 2577862.632 668621.5599 1247072.573 2049683.368 2254980.968 251837.7473 248996.0243 464354.2838 0 0 0 100305.0479 78380.52454 838452.3708 515773.9087 2007768.442 837938.3426 857378.3967 706816.622 1079245.174 387074.9739 2456682.91 759754.1755 1207119.705 1125346.153 1048641.408 762175.4927 700862.2181 960833.1655 1293842.124 1355631.242 108545.8978 134488.8972 1715747.107 1158008.479 1925642.903 1923594.134 1567542.518 1216483.829 3723148.828 3300121.795 1553207.008 1341992.852 1509109.27 0 3794716.229 879338.1677 798808.0741 1447486.11 1847619.308 936156.3887 1632002.624 1311100.251 0 0 0 0 0 0 467332.7042 626313.0615 1001086.657 4650715.248 693550.907 551699.7476 1062903.803 1038041.757 1230814.198 1635414.344 1052384.023 1157263.261 1561762.946 1886738.807 1011577.733 956586.1039 935926.7462 1386483.788 922249.8326 436334.4919 1686447.028 1281289.284 1169423.602 908602.3281 472068.2873 1105844.729 1864958.372 1614620.645 1165640.171 814655.3045 1501710.82 1188238.417 2007944.49 1335107.84 1063690.557 1226016.267 1607295.408 955110.4691 1087252.013 0 0 437331.8159 0 C10523;C10529;C18363 Psoralidin;Sojagol;Firocoxib M_[+2];M_[+2];M_[+2] Multiple InChIKey=YABIJLLNNFURIJ-UHFFFAOYSA-N;InChIKey=GSAVLDZAGYKJSO-UHFFFAOYSA-N;NA 338.1065 75.4 2;2;2 338.1125_78.1 6184054.389 0 0 0 11039850.46 9934369.828 3243861.299 6439620.374 10370591.05 10628645.66 13115891.08 16130990.41 15148931.51 9008254.469 7091164.698 17226450.59 11352202.83 3352564.087 8428655.304 8968789.172 10902233.6 15375362.65 9550715.195 10605121.23 8640112.342 9717287.783 10380839.92 10440827.95 16209285.74 12120250.8 12741031.86 8972373.013 13660278.42 14198859.89 12190103.08 11650318.08 13354806.65 17742028 8137115.177 10023945.03 15495804.91 19056393.04 13004379.61 15886262.73 8780709.719 9265479.768 234481.4 386863.3794 73214.79933 2448712.805 2771401.327 3036941.382 3736902.983 3632967.576 9000571.06 5517520.557 9779263.627 8148499.478 7904214.378 16682781.4 8322422.269 11785394.09 19211268.99 12342294.18 12254576.14 8806988.6 6232357.207 14957221.78 13787783.14 11881977.67 11210832.15 7697257.393 4334583.379 3746871.869 13113704.55 12250915.47 10843256.04 10012390.79 8055962.206 10637994.04 9891908.419 9844249.264 11750784.39 20769606.27 11462370.2 27177766.88 11656697.98 10600702.18 9631853.394 13997102.56 7232998.405 10058048.42 9262348.268 8677270.297 2766842.485 3017951.634 2372639.686 3077522.408 3768686.661 3568703.925 3969758.797 3799494.225 9718151.998 7556993.564 17339391.93 8196009.946 10462310.93 8226830.403 8777756.806 8860621.983 17466573.77 8564941.458 11588740.46 10951251.28 8778623.708 7416205.466 8277487.959 9944220.364 11210387.27 8814616.193 3755009.937 3618119.15 13239118.97 11241698.61 19001081.55 10739528.33 12541964.07 10283466.1 23949056.53 19047506.84 11939662.84 9894083.37 14681658.65 8214960.95 25045961.3 8711660.835 8545673.5 10841487.85 11390592.58 8265341.432 7374448.126 7462268.829 3501338.336 3315577.774 3091907.407 2693893.97 3468014.14 3430595.078 3482010.137 3318657.276 8261303.62 6077958.02 6429023.938 6136232.261 8612674.6 11298457.73 10292679.97 13436557.48 10616711.14 14420905.29 11272093.76 17645528.66 12107051.79 12748331.44 12954580.77 9914839.569 7738418.673 3715491.702 3055021.157 12093103.94 12247030.04 14817704.06 5234407.04 10628128.28 18919225.3 22217423.26 12537085.6 8986296.852 15699038.9 11849699.77 16816513.1 13574213.18 11259528.6 11400984.01 16754069.77 7184904.666 6679366.831 3465279.55 3347510.819 2865627.362 10114826.13 C10523;C10529;C18363 Psoralidin;Sojagol;Firocoxib M_[+2];M_[+2];M_[+2] Multiple InChIKey=YABIJLLNNFURIJ-UHFFFAOYSA-N;InChIKey=GSAVLDZAGYKJSO-UHFFFAOYSA-N;NA 338.1125 78.1 2;2;2 338.1425_87.3 0 0 0 0 0 0 0 0 0 0 0 0 845007.62 0 0 0 0 0 9088634.839 0 0 13771091.43 6806281.933 10970454.46 0 0 11971757.48 10938677.29 14231485.94 0 12194144.24 0 0 14577623.94 0 0 13848806.66 118879.0563 9035191.756 10978054.21 14562321.43 0 11101294.44 0 0 0 0 0 0 0 0 0 0 2834863.979 0 0 1701004.603 0 0 11181481.33 0 11003107.64 11422000.16 1742097.743 0 1385173.413 0 9351190.65 0 15149707.57 4802055.432 0 0 2860334.737 12909193.25 12553904.56 7478830.523 7221830.01 0 6865544.358 0 0 7741584.386 8306878.266 6123106.56 17688722.42 8831363.635 4415388.72 4204670.352 9466732.109 0 6783418.018 0 0 0 0 0 0 0 0 0 0 13569329.98 0 9678061.107 4495002.833 15587342.13 1477328.082 8571889.594 1822745.839 3059411.977 7615897.096 10277902.08 1884895.937 6998158.505 10994535.61 5965632.753 5765642.948 11037473.74 13216108.06 2089312.076 1229081.764 7612161.192 2548689.213 3657304.195 10746025.93 2153125.837 1931884.979 5038797.614 17905857.14 11486146.64 6968889.664 8616437.263 0 7800768.722 5778023.611 0 6008244.628 10481417.02 10273363.88 1637371.493 1724207.261 0 0 0 0 0 0 0 0 560653.302 0 225821.961 5073480.593 7940580.454 4887783.375 10556709.04 6709167 7450527.111 2023683.478 9206202.808 10404573.78 10060294.55 8757113.37 6163106.043 7800878.92 7938958.971 0 0 15615271.72 6747480.901 8413295.256 0 12318057.75 10454591.89 12558308.09 5897534.86 10092219.72 5573177.577 9345878.444 4165408.515 6960583.414 12237009.8 10037116.51 3313842.671 2772220.697 2650308.397 0 0 0 0 C07655;C19252 Streptobiosamine;Magenta;Fuchsin;Rosaniline hydrochloride M+H;M+H Multiple NA;NA 338.1425 87.3 3;3 338.179_94.9 3719658.357 0 1968934.547 1486014.638 2732938.618 2069192.067 0 0 0 634789.6658 1604930.905 0 1264495.255 1318196.366 705921.8159 1783389.735 842199.6121 0 0 2110927.469 2333565.373 2308021.558 1011335.734 0 0 2321922.144 0 0 1803904.645 0 0 1078720.962 1973980.274 0 0 0 0 2047623.702 0 0 2275351.769 1047957.802 0 1433524.73 0 2616601.553 1836659.18 1901410.931 0 1089736.963 934105.5012 1402442.137 981844.7762 1039359.507 928865.4171 0 761392.8904 0 0 0 0 1018779.418 1684483.476 1023217.617 0 690719.3717 0 0 705425.6712 0 767613.2677 3236761.904 1635707.412 827068.8412 0 0 0 616477.5717 0 4301061.201 0 0 4178644.334 0 969794.8545 0 818783.2117 598802.0854 749415.9971 1938440.048 0 0 1979839.769 1829097.999 1421894.33 1428674.908 1190043.474 1122469.51 1829213.75 753457.5952 349118.7432 228989.9148 0 0 0 523360.2482 0 1072020.695 1459193.027 0 3806859.655 178032.7353 1469284.84 397912.2264 0 0 0 0 651122.0062 0 214122.9193 243852.2508 0 549717.876 3295054.036 3041213.344 1456109.754 279913.778 4480519.169 0 3065851.337 0 0 0 2919332.963 0 0 428507.083 2529763.487 1184422.469 2526735.198 2660074.991 1841359.293 0 701332.714 1044968.703 381538.9468 566890.4819 479925.4604 419194.8814 875699.7227 0 0 0 0 1333631.013 0 0 0 1541018.541 3098494.382 1937593.431 1422689.885 0 1184503.872 0 0 1533655.908 395019.4981 0 2336450.554 0 0 0 1156184.065 1602030.421 1639227.561 0 2279118.08 522972.6539 2246665.729 660397.1425 1499151.711 1595981.661 1338061.123 1947222.456 2087544.252 722304.1248 1246105.934 1391252.143 6162601.063 C02993 Kyotorphin;L-Tyrosyl-L-arginine M+H Unique InChIKey=JXNRXNCCROJZFB-RYUDHWBXSA-N 338.179 94.9 2 338.2315_15.9 0 0 1948204.702 2130391.891 1152095.894 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1473934.255 1204540.703 0 0 0 0 0 0 0 0 0 0 0 7863001.105 0 0 0 3554272.546 0 1614270.274 1216043.033 1162590.769 0 0 978733.8196 1949022.494 768808.2534 1843474.914 888901.8088 899719.6062 11398205.18 0 0 0 0 0 0 0 0 0 680276.0563 571730.1318 989296.1947 0 0 0 669868.9504 0 994718.7787 708316.47 593024.068 0 605868.6266 0 0 0 0 0 621386.4551 0 0 0 0 578914.6713 2512034.694 0 0 610543.7142 748065.3665 0 1208826.44 0 2680750.833 0 0 3775743.122 0 958118.7415 0 0 0 837988.5929 0 816529.8435 0 0 0 0 0 0 0 0 0 0 0 0 763999.0801 867346.3552 0 0 0 0 832706.2291 842031.1718 0 0 0 0 867279.0801 1273376.161 0 0 1001288.143 0 975330.0515 0 912245.1829 0 1870669.723 5339388.056 907692.7292 0 1162464.585 205833.5999 306903.3081 269721.9699 282736.6006 317611.7482 0 0 306689.654 0 0 0 233180.7636 0 0 294701.5037 5008741.286 3833159.466 8376279.337 0 0 309721.7702 272306.0214 231267.0101 0 316696.7997 0 0 0 205894.209 223563.841 0 255228.3661 324390.0057 0 473793.1287 316274.1964 0 2238892.664 0 0 852032.7366 1350465.473 2553247.777 5382029.212 C01618;C07180;C09685;C11689;C11993;C13854 Testolate;Tripelennamine;10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane;Curacin A;10-Deoxymethynolide;1-Dodecanoyl-sn-glycerol M+NH4;M+2ACN+H;M+NH4;M+H-2H2O;M+ACN+H;M+ACN+Na Multiple NA;InChIKey=UFLGIAIHIAPJJC-UHFFFAOYSA-N;InChIKey=LCYZOSVRKHROOX-UHFFFAOYNA-N;NA;NA;NA 338.2315 15.9 4;4;4;4;4;4 338.3416_25.7 54746155.92 65424441.32 6074193.162 8940590.387 782371773.3 766342443.7 0 0 18617625.56 0 69518995.46 0 143871776.9 0 0 13407377.18 0 0 0 0 0 0 0 0 749028735 767569402.4 0 0 0 0 0 0 0 0 258091296.5 0 73331854.68 3676970110 0 0 0 2063102321 151745481.8 1279517836 784656418.5 819871064.1 2895564.903 3551217.896 69837965.47 46497756.47 300213077.7 293820947.4 263369660.1 297451427.7 4225653253 398947007.6 41756887.04 13762746.57 13498120.31 13073739.52 13327088.24 20239817.58 82481551.12 92546158.66 16206270.61 18000987.62 177616006.9 311044387.8 13743882.81 13758759.28 28755234.24 539466165.1 288617147.2 276478755.6 14978758.71 13869113.54 20217105.32 1674731076 142492152.2 300862755.3 27674319.04 114532733.7 18371607.34 14950738.54 14021751.74 25161454.25 90556946.52 469779197.9 1132810268 13300853.4 59034799.22 498635696.6 275725494 250165775.8 282383310.6 279379560.8 47432127.06 1203153879 1232650115 1220246474 323856897.3 333604896.7 0 0 0 284225961.8 0 0 0 83403426.78 0 0 95617973.03 0 275367545.1 0 0 0 0 258543964.8 380244545.4 376243088.7 177514733.6 553290311.8 239321028.9 0 0 0 0 0 0 93411794.09 0 122399980.4 64396880.21 237315231 983814851.5 0 252093915.7 1613449313 307244432.7 263376655.5 1118320678 1078862792 1281572228 147855737.4 41368746.32 46527562.92 20913461.72 21324004.91 97332201.8 0 0 1502943800 0 0 0 209194687.2 0 109597079.7 0 0 459677561.4 3068997305 0 601722160.8 0 23824698.32 19752273.32 0 19065165.18 0 0 0 1613741532 0 0 516395846.1 163512910.9 0 81404240.02 56268393.49 0 355470472.2 1290249361 8659656.413 13365363.9 48912175.58 46249065.01 154853824.8 1258086864 C01389 Phytol M+ACN+H Unique InChIKey=BOTWFXYSPFMFNR-PYDDKJGSSA-N 338.3416 25.7 4 338.6864_51.3 21963494.76 123325772.4 82869116.52 83405143.45 15496623.06 14704809.94 10727029.47 18507705.8 14236627.06 20959161.98 22886451.7 16510593.37 17374637.21 13820732.64 14597637.08 23579905.89 17311755.08 12656723.62 18483221.43 10759389.05 15634574.21 23402233.11 8888313.1 14839921.57 13800149.23 13747270.23 11797759.2 15752511.95 18674900.02 15522402.42 14795391.08 16027491.06 12354595.67 14845922.01 19087649.74 10474115.97 6864814.069 18324461.69 14164894.24 16887656.62 18095788.51 19269610.81 22538152.26 18507040.99 13494521.97 14008791.81 78819692.54 77062268.91 118553381.3 111073212.6 91258033.75 91807501.22 9172439.971 9320993.574 16537513.4 15035713.79 19370824.57 19111666.86 17377194.69 12780669.36 14323429.23 16044929.21 26213186.46 15439745.56 15569582.11 11595652.15 13071703.46 17551317.97 17331237.61 15520853.94 13998725.32 17861235.05 8128803.854 8148416.478 15062916.84 19615602.75 18940869.86 9895991.287 10858334.91 15316204.34 14730963.44 16897434.4 9819643.661 19124939.78 15303048.61 21081241.73 17081215.34 17630971.03 14792393.02 16701512.57 14683943.35 16932737.96 14883192.99 14886339.52 78511792.37 79557305.33 109179611 98886626.14 88925684.94 89671791.77 5723302.054 5349332.829 15389665.84 10379548.22 15700878.45 13536282.15 13009515.85 16048976.85 10308936.23 8695914.86 26833647.52 10308487.52 21574540.16 16363667.99 14450392.29 16970570.27 14162116.8 20701663.43 20591558.85 17851030.84 4641961.135 4532744.682 9852884.683 11241801.1 26861510.32 22193122.73 14798148.29 18135407.43 22714175.8 24656839.83 19506544.94 14732304.71 20234687.71 8744113.298 14638394.59 16079938.56 15946100.86 16310757.83 20438725.89 17655690.09 12848740.7 12818100.13 80206111.22 79786023.68 115210569.6 104588491.2 80764837.21 83183615.37 6022643.62 5896971.521 17395746.81 6291578.722 13825685.96 11006533.95 15123776.62 15726298.16 16607713.66 15079332.29 13157544.05 16068174.04 20273927.57 26796282.28 15637875.36 14616743.86 16212169.09 14672847.28 13649543.18 5996224.395 5872165.708 20340083.17 21668775.91 13185846.13 6626894.634 16478018.58 23110096.7 10708432.03 20801599.92 11832699.39 12177246.37 15015498.21 16788745.77 14498699.35 18325378.02 16821091.94 22160743.39 12673344.57 12398911.45 84472685.36 83568631.37 106253779.3 30005670.75 - - - - - 338.6864 51.3 4 338.7849_57.1 2370731.647 8221626.406 6736199.374 6550990.296 3338648.205 2317836.324 2533570.058 3145182.965 1775358.955 3413590.77 3374305.325 3175471.599 2714700.391 4417836.118 2478773.625 1797638.106 2876339.663 2426031.336 3798979.958 3489728.666 2991933.853 3405471.652 2325317.729 4069945.011 3849491.165 2491523.93 3443738.096 4118422.175 2211942.44 3079558.2 3466689.679 2962739.138 2255699.795 3347027.708 2234756.674 3632944.607 3932581.475 2245331.018 2765048.972 2414463.877 2677029.633 4276335.668 3307510.201 3704496.693 2996230.042 2986456.646 9408813.204 9107725.188 12191797.09 10392135.67 7706343.926 7501199.128 2499564.847 2131212.319 3558080.76 2859541.228 3289113.8 3066185.455 2713683.415 2241564.077 3389748.276 3187992.37 3462225.275 6706047.186 2939148.816 2831800.278 2591037.075 3054520.023 2654659.694 3030201.5 2890814.273 3736726.809 2161716.701 2467256.187 2680962.924 2847269.451 3180424.125 2327626.488 3732385.138 3253739.208 2448849.191 3348737.829 2126851.868 2656397.905 3177677.128 3256269.558 3226051.916 5360127.133 2767035.396 3434685.88 3020663.976 3081858.197 2466882.587 2809510.059 7671566.289 8274826.832 11654878.82 10861806.14 9145739.35 9181706.417 2345512.559 2231131.846 2779805.136 2975558.931 2530390.442 2846856.186 4108634.829 2797013.726 2081236.476 1922776.316 3688969.139 2951398.214 3180004.509 2693570.256 3115399.512 3256716.743 3161143.211 3128901.142 3173259.106 3236351.736 2521496.265 2348551.364 2230173.989 2719740.848 3552725.121 2992823.802 3139767.674 3086425.339 3341520.43 3191477.864 3599907.589 3458700.755 3175789.218 2051641.41 2813674.299 3350430.842 3081151.175 2791908.404 3334355.806 2676794.596 2481286.849 2555825.415 8480564.712 9502116.149 10987356.44 10201870.98 7659778.345 8088010.282 2395850.16 2484830.223 2813297.038 2620560.771 3766430.269 3350296.364 2325237.395 2620307.45 3606699.018 2920616.1 3144044.764 2826708.724 3050666.191 3031762.25 2292706.631 4546301.914 2838558.209 2722884.672 2825606.114 2402877.001 2448577.722 2887587.559 3487734.356 2818188.551 2691347.077 2896498.112 3004450.987 4041370.351 2827925.892 2707275.266 7806186.555 2211278.803 2167324.735 2579857.256 2869213.443 2820899.051 3134223.21 2478301.159 2614073.302 9256405.903 9244127.172 10556303.01 3151449.711 - - - - - 338.7849 57.1 4 338.8891_71.3 0 0 0 0 957678.7677 1108817.335 979297.9671 677628.8602 1484044.08 1413035.411 1070727.275 1088186.102 1394540.623 1256283.174 1394132.596 1748253.305 1021541.819 1026602.516 1964577.562 1411353.862 723761.0119 1721013.374 892121.3271 1129411.65 0 0 1574369.851 259685.8705 825611.8758 1154168.424 1100865.453 1309123.542 0 919580.8419 1178939.002 2035515.926 1053909.221 1298035.209 1438905.833 1246293.08 1954528.4 925222.28 239362.0221 2105095.376 583045.445 872083.997 0 0 0 0 158490.0163 0 578483.4049 1184879.832 1740879.523 604453.8044 760371.1319 1547013.231 1359128.566 629756.2897 1370568.852 1023716.502 3138287.903 0 0 0 366980.5009 459891.7004 605022.7054 647266.6683 2232104.117 1988863.545 935835.5854 567061.492 1360632.479 414676.999 813026.4598 770382.0206 882263.2789 1220751.559 452205.7523 1543757.702 567756.9667 1171889.699 1855220.121 536085.3079 1731784.932 1020263.967 477099.2549 1595967.3 1160833.897 682671.2297 1132576.495 1413082.635 0 0 0 0 0 0 409358.0035 393968.0584 1978786.982 1352697.168 1493480.994 1771731.005 556024.9871 1108059.471 601804.6777 0 0 854061.4669 2305112.834 1316768.634 1276171.391 1294859.961 3912173.005 376071.0455 381836.597 647545.9877 815209.3114 1135020.66 1111566.901 1078669.031 1418892.207 1130754.068 872062.354 1496957.085 2448115.696 1284120.767 826983.0226 1251532.76 309218.9576 867304.2071 850870.9415 922505.1202 679557.5806 344558.0491 777363.1521 1362872.8 1111188.376 689735.1489 0 0 0 0 0 0 532666.6852 513481.6251 552082.5131 1093421.552 593438.4723 997800.7809 760998.036 866525.1071 0 0 1494928.19 423986.4846 1233350.052 811719.3733 2435082.754 1241787.217 800402.915 746935.9878 2222023.054 565312.4475 464537.6493 1002555.625 1829421.866 1487739.356 799786.6237 624941.4843 1774246.839 1724047.461 0 1036915.915 2617274.536 1249051.901 967721.2653 1434216.023 1032575.681 896978.0936 937506.7601 920970.5474 1085839.32 0 0 0 1645095.322 - - - - - 338.8891 71.3 4 338.8915_16.8 166678.5106 231255.9544 316182.9468 60154.14928 105878.4798 139505.0127 0 52011.19023 55713.03308 0 0 0 0 0 0 0 132214.1346 82800.37372 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79964.48464 0 0 0 130971.7478 0 0 0 69406.77435 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 97890.40343 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 65243.2279 0 0 0 0 0 0 0 0 0 0 19140.8996 0 0 195354.9438 0 0 0 0 198238.9156 74525.96024 54514.70005 127333.6396 145978.3823 31871.47871 69768.75447 196527.3996 0 57829.91993 0 0 67786.36079 70884.60896 0 212917.5233 48950.25172 120054.98 69989.0953 75358.80816 0 73962.64239 78857.30849 129598.366 76880.30541 94630.88212 56891.95528 64221.82559 120600.7784 21544.43401 0 0 0 0 0 0 43711.00247 46329.32931 41303.92292 51992.48728 38270.27672 42776.11185 45409.21123 66471.47386 0 0 62892.19342 51908.07278 57874.91192 61919.42179 0 67377.76906 49578.2325 41077.26998 37171.833 40380.42826 44030.30033 71383.76482 54926.94644 73409.39633 47809.74866 60535.02394 57789.65327 50730.7015 0 52522.61036 79535.8844 60934.62109 0 57254.67636 57374.75599 46431.04879 68286.59671 56747.55623 42768.51455 0 0 0 46810.28095 - - - - - 338.8915 16.8 4 338.9205_71 1456186.914 0 4409657.011 2289639.71 4538151.684 4586386.062 0 1339761.338 2509935.471 3636516.843 4536200.876 2527857.226 2339268.662 3811553.724 1990901.388 4390564.583 1556628.165 360135.7294 4248824.038 1610472.993 2934537.504 4503688.666 99627.91151 538094.3625 7342204.507 7808976.328 313658.2985 2823964.351 2773902.382 1550770.109 845791.3323 652660.8976 4014537.709 2072794.006 3820639.109 1288419.796 1527566.95 1235080.976 0 372757.3053 446508.4927 3498375.858 5602673.103 4108127.663 7313752.802 8585827.067 2992772.823 2297611.923 0 0 2609028.015 2868951.04 1302240.405 713340.6268 2070126.527 1402350.46 1236990.625 1175602.804 1646459.723 991763.1915 1846510.896 1248134.718 6386890.394 0 1505516.041 0 1342439.084 2059593.156 1259134.1 1621422.009 1201202.791 1365991.428 1033857.788 1104670.371 1206487.645 7181568.623 1631815.13 0 1712548.45 2140490.312 2494603.591 1365805.917 6527390.378 3620364.227 5725288.49 2446872.242 3284867.788 1274296.977 1646562.997 5055126.908 1399912.67 3254978.08 8521675.677 8012661.347 3101616.585 3288047.625 0 0 2593906.113 2154124.738 759796.0546 533394.5392 10323722.41 1683882.896 2040939.005 2054226.443 1615443.869 1605044.066 4297858.44 1580886.626 3806291.351 634113.8822 6996242.821 4005165.319 812659.2884 749554.1125 1274895.486 3757344.179 2250541.196 3387389.572 586530.3272 592778.7583 1306151.608 2117304.11 2114648.823 5435279.856 752000.7517 2507442.538 5096888.206 2641543.417 5732258.933 1497378.824 2920519.953 793310.4823 2552554.483 1336023.798 695792.381 1171671.1 6296363.095 1456733.973 5727680.531 6258757.392 1983400.028 2004624.972 0 0 2815962.216 2661298.149 165983.1001 57577.1526 6925439.582 0 213220.568 538975.991 1278527.88 2056387.565 2165599.8 3796025.462 772648.4879 1226898.928 6068428.743 4273904.582 9410484.074 3634663.768 1729553.168 2823488.013 3017619.743 0 100422.4729 4852101.241 3829327.277 2018605.083 285503.5216 3328643.005 3453170.402 6830395.736 3481507.844 949405.9064 4447796.562 3140723.206 755405.4628 3062200.307 2913391.773 3473400.207 2968577.742 4586393.883 4504189.973 2795588.526 2506271.053 0 891685.7003 C13427 Pyrithione zinc;Zinc pyrithione M+Na Unique NA 338.9205 71 2 338.9374_61.1 2923846.321 2040879.554 4160789.791 3846855.958 1696917.704 1603341.731 2007651.393 2204525.844 1626051.915 2811722.633 3206457.818 3304425.29 1908886.167 2098358.93 1915084.521 2726930.228 2065101.392 1562196.209 1864605.245 2024170.924 2663941.584 1886219.907 2323463.955 2226767.129 1265097.358 1340248.26 1268161.738 2714028.4 2136771.496 1885727.906 2072331.378 2167706.505 1240961.085 1651168.196 2324215.504 1393032.38 1563054.429 2242272.425 2272395.705 2763365.949 1701871.082 1620765.117 2357203.512 2391214.881 1758906.945 1104255.9 3921640.355 3988678.806 1754096.461 1081416.087 2121894.497 2096771.349 1631984.535 1604124.909 2341914.717 3306212.24 3183099.14 3038962.185 2909601.317 3495960.208 3086446.218 2501800.227 3137467.32 1235767.349 2796833.921 2574825.794 2537227.013 3154069.385 2730716.948 2790634.097 1536720.207 1325760.675 1723077.202 1249255.934 2351607.736 3635168.333 1449590.235 1930555.299 1588365.046 1790516.279 2484160.109 2441191.494 1281378.589 1905984.876 2104253.021 1929012.015 1918921.867 1602692.893 2112960.907 2354788.385 1209232.314 2103328.046 1913374.276 1677129.217 1892658.445 1854803.203 990658.5831 1290027.93 3692740.44 3570186.109 1669557.612 1546453.865 2200082.444 1840258.133 1249232.094 1683748.456 2356881.123 1759781.741 1597683.132 0 234352.2088 3658109.973 2325592.972 2783554.497 1801881.609 1626866.426 1873562.639 2620872.01 3162860.184 2537278.473 1426710.839 1591229.152 1677552.542 1490166.678 2382921.035 2342102.486 2255684.721 2413510.57 2358176.932 2206120.543 3171236.533 1728945.498 1593032.868 1325214.079 2448462.15 1948339.667 1970251.711 1972291.562 2615592.443 2219994.581 2318899.333 1918233.76 3638956.367 3441220.093 1177866.694 1291307.91 4227992.649 4212212.503 1367510.725 1407364.564 2282833.552 1402065.655 2020967.967 1660285.568 2229183.452 2420831.224 2198339.469 1812014.227 2327313.319 2131709.465 1336005.163 2350620.252 2042144.221 1333278.747 2716778.001 2211836.438 2136817.112 1435638.049 1323562.56 1879511.04 2182616.047 2124564.347 1787382.708 2815844.796 2816869.803 1536590.675 2508567.077 1987337.995 1818913.07 2412851.221 2382838.417 1771834.301 1690033.854 2316394.545 2202532.705 1847528.889 1839516.961 4417416.247 4306130.891 1339055.384 1826121.182 C05688 L-Selenocysteine 2M+H Unique InChIKey=ZKZBPNGNEQAJSX-REOHCLBHSA-N 338.9374 61.1 4 338.9646_68.3 2076245.773 2906138.708 3976702.818 2860991.815 3596174.979 1374797.537 188586.6255 3635011.159 3694837.234 2025119.444 3183289.27 4182335.884 2112862.474 1930609.902 2557505.63 6675688.497 6438013.697 3377285.083 4991332.773 1773208.078 5698699.357 2218093.754 1024910.358 2905326.047 1520874.067 1724150.34 2108976.428 4860687.912 2144067.009 1020250.288 1357576.606 1588225.668 4231128.914 3482917.602 1042360.494 699482.9992 5131623.046 2056762.289 820607.0997 0 771528.9988 2317665.389 7818721.123 1146264.316 1369954.991 1000582.631 1120565.404 1238107.195 5898476.727 3836074.59 2432483.053 2503969.947 1894132.259 2011214.045 1582962.303 4072325.121 2401583.407 2053875.06 3235874.375 3172457.229 2779781.396 3205118.785 2896602.51 2716071.39 3617234.198 1842115.023 4047763.918 5590484.068 1272796.514 1347200.928 920209.2749 785925.2539 873264.0599 1217724.034 2273056.858 2847421.532 1537191.167 3193856.07 852020.3554 706397.1068 1270956.508 4044090.766 4950126.133 4183100.652 3374733.346 2672041.056 956435.2815 1132623.629 682481.7793 1209167.242 662649.0802 3534136.323 1300096.882 1594161.696 3401061.736 3126866.03 9833862.19 1921571.793 1980763.721 2050468.45 1332668.521 1176446.368 2612293.796 1791198.472 1434523.667 1151812.517 1846616.449 1133827.187 2054124.685 0 6055199.048 6536066.693 1761878.589 5054954.734 1304759.811 1158011.348 2029869.669 4068405.208 1371877.908 1522433.914 1245513.684 1090699.882 2086867.629 1698797.255 9764752.52 4256481.654 1644285.997 1739446.891 3076433.435 6860451.066 2780978.819 2247145.741 2241738.173 1456312.87 1676293.009 1914931.742 1714318.749 2195456.265 1917655.569 1904271.301 1600812.603 1631066.587 2414829.195 1938695.854 5203122.275 3449641.972 2310777.38 2927128.17 759886.9368 793744.4399 1782685.659 994726.8782 888160.9798 1280493.778 2003329.029 1208758.996 2410480.027 1949322.43 6251796.444 2669200.194 1371657.851 1954843.344 3902040.666 2651047.187 3054244.463 1668071.613 1920444.743 1384957.72 1179763.679 2065272.479 12556780.07 1556324.118 2023450.075 2618024.404 2923329.629 4595237.256 2931511.693 2232780.164 4831104.649 3052917.507 2177488.685 2027786.546 2579755.327 2553258.288 1297822.923 1279097.149 1269172.353 3169739.828 2310940.253 2536934.426 4197942.286 C04175;C06248 2-Deoxy-D-ribose 15-bisphosphate;D-Ribose 1-diphosphate M+2Na-H;M+2Na-H Multiple NA;NA 338.9646 68.3 4;4 339.0262_64.8 7721958.171 1202785.317 3668286.425 3456674.277 6859164.464 6002819.765 4437307.569 5225542.172 5759309.354 9157831.225 8672360.42 8840041.551 4835384.858 6705826.875 4232212.873 5903201.484 3893546.759 3129789.244 6025565.732 7403663.636 9015755.623 6295533.907 4353724.279 5837948.83 5538331.095 5406242.459 4909564.483 9711078.077 6114776.986 5256439.194 5836359.747 6315344.598 3791124.641 3774398.837 6094851.816 7698390.556 8498968.947 5421684.761 5009023.461 5286883.447 4858255.905 4435567.966 7522134.373 6951084.459 5357365.811 5691482.125 3675420.793 3193515.809 1051082.239 690355.5888 2896888.939 3572138.745 4112863.906 3925745.792 5535002.234 6194835.673 5479054.451 5329016.303 4948767.455 10595218.73 5169355.067 5020166.072 5467737.365 8229461.645 7619228.096 5186088.249 6610163.414 8783562.542 7898967.4 7143431.456 4749821.901 4708679.863 3998902.642 4553971.761 5981369.514 7886226.571 3700325.681 6422324.616 5833526.71 5034777.937 5327413.565 6224019.843 7469607.866 6041606.932 5776705.49 7222902.907 6526555.865 4587593.229 6377629.685 7440767.979 4996335.33 6792067.93 5806679.279 5708363.121 2758949.662 3475439.034 756387.8531 1695633.596 4023704.056 3755111.615 4330665.09 3950676.882 7545994.384 4293505.784 4224576.732 4683303.158 2735232.873 4674404.111 7265718.203 5497576.541 1405080.414 8197700.615 6238926.892 8350305.62 5532293.015 5710829.615 5270047.149 7686349.331 7492287.022 6855199.615 4849435.104 4061646.374 7182273.823 4195772.473 5037691.929 7197151.065 6491706.099 4326514.249 6322206.649 5993052.17 6929094.863 5658771.075 6218619.663 5809538.054 9976167.955 6169444.46 7491506.597 6368379.172 8850618.074 5029179.698 5365139.693 5560163.869 3577018.754 3257219.352 1471712.661 1314341.905 3446107.522 3422383.946 4576492.538 4137249.652 6970337.708 4294679.712 5047943.149 4889513.344 6599130.504 5217074.825 4234443.438 4895752.07 6383518.383 6986205.148 5901019.528 7443554.889 6228972.766 4931396.498 4092050.922 5972012.734 5602792.673 2359603.148 4222237.278 5971013.99 6425495.306 7959546.854 4865358.635 8811729.269 9101046.853 6908140.986 7631924.64 6157940.518 6348114.547 7514052.227 8418164.295 6392287.838 5095580.507 8546403.218 6200988.596 4062259.137 5923299.882 4066674.564 3933896.08 1343386.885 5632118.289 - - - - - 339.0262 64.8 4 339.0773_71.3 981548.7919 7442489.913 2988371.743 2989585.23 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2500721.265 2713650.651 6210812.163 4586155.557 1593109.954 1640015.193 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1265199.786 1368255.601 3877789.21 3594029.404 1786640.285 1731395.214 0 0 0 0 0 1277450.377 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1149474.439 1103196.746 3622696.656 3675011.995 1758783.918 1808014.183 0 0 0 0 0 4106417.021 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1631608.614 1845189.16 4386929.754 1982158.835 C09567;C11107 Liriodenine;Oxoushinsunine;3-beta-D-Glucopyranuronosyloxy-5-methylisoxazole M+ACN+Na;M+ACN+Na Multiple NA;NA 339.0773 71.3 4;4 339.0961_54.8 0 4267123.061 2432706.918 2425095.132 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1177942.487 0 3664999.097 820461.3868 0 226523.9766 0 0 1948771.792 0 0 0 0 0 0 0 0 0 2045764.384 2144400.106 257340.364 2383929.424 2829871.331 2664743.753 0 587570.6036 0 0 0 0 0 0 0 0 0 975121.6834 0 0 0 0 434485.3504 0 0 513428.7627 656477.3978 0 0 823043.4265 0 0 0 0 0 1375340.546 0 487834.9319 0 4412240.52 0 408821.7998 0 2628565.852 0 0 0 721953.9784 2853519.879 3072725.761 665095.3698 878287.6365 2179783.608 3410326.169 200896.5211 2838719.23 0 0 1991280.57 0 0 0 0 0 0 171949.7589 0 0 1444127.18 0 0 0 0 0 585463.2689 1603288.219 0 1205783.738 814210.5883 0 0 0 2098803.449 1216994.919 621228.4075 2511939.416 1066678.115 0 620586.9463 1761977.914 268816.1542 237508.6272 0 0 0 0 3210710.439 2998230.525 133492.1461 657117.4646 3700425.668 3284660.057 0 679108.1467 0 0 0 2336041.779 0 0 0 0 0 0 2119348.936 0 0 0 0 0 0 51373.91737 0 0 0 0 0 0 0 0 392379.5462 0 0 0 0 0 779443.8571 0 287278.5094 85348.67796 0 2819154.752 3393660.014 1958254.927 0 C08565;C10297;C10395;C13758 Portulacaxanthin II;Anthragallol;Purpurin;Bay-K-8644;BayK8644 M+H-2H2O;M+2ACN+H;M+2ACN+H;M+H-H2O Multiple NA;NA;NA;NA 339.0961 54.8 4;4;4;4 339.1135_78.3 415001.4984 0 0 0 720868.215 1065119.069 0 375370.1669 1199323.38 1152168.072 992418.8725 1869466.506 434943.4869 916972.128 524380.4752 1451673.466 956054.9273 435431.7729 1077483.636 519396.0713 1057490.633 1453133.466 956200.6843 1042231.331 666903.1389 966120.9065 891869.3696 3180074.202 1186555.066 980474.5712 1020010.189 771962.8496 1303941.933 1567175.209 2701632.641 1242705.525 1634760.792 2028519.959 689944.8932 1061134.072 1847445.051 2685322.918 1023455.399 1102885.682 914590.9443 668318.9254 0 0 0 2586877.235 0 0 0 872676.9591 687611.454 1058007.998 703479.4896 0 2555267.609 1293080.83 643252.5033 1074904.862 1173189.999 1423824.007 943403.0169 672492.5259 0 1130559.023 976421.4222 1830665.299 966257.7376 934763.4532 343859.1158 354301.7497 1164940.563 915549.7223 555516.707 733770.8534 699032.0295 892014.6675 1217799.68 804490.2805 894386.8929 1640010.168 785379.5558 1864173.754 0 772388.4449 876276.0063 1126478.869 1271706.437 646894.8809 666849.0842 606580.9263 0 1562724.87 0 0 1509126.68 350602.6279 297911.368 501784.4507 894472.6395 635082.161 1944489.4 1516603.803 1563189.307 0 744763.8211 0 1482493.624 561316.8485 708406.5438 524982.1408 1200036.539 682351.9276 671231.5287 1391598.861 997349.1834 959675.8428 464144.2919 693533.0103 970353.5183 884471.7539 3152319.268 1962411.477 961830.2706 953898.3173 1840977.618 0 1154148.9 1381698.867 1180909.303 1466569.631 2034006.219 806835.2271 899119.2922 2073657.018 344408.0874 620460.0323 841562.5588 461005.4697 0 574114.8731 0 759524.8501 1043496.025 546124.1436 147105.4785 445347.8832 539263.5099 0 524636.6371 595089.1686 1125363.188 1132406.684 2490507.229 1874074.045 1103145.3 1066138.606 854984.0393 2155745.153 549357.0085 0 0 909326.7843 0 483193.7289 0 1347758.231 1143781.138 1652199.786 0 957734.8191 1927616.289 1555114.54 1482807.565 689318.8853 0 2304848.94 2165225.596 1019792.626 1196385.084 792847.0987 1096114.942 419330.3633 542981.2588 0 1433622.86 103971.4345 0 C07675;C08328;C08340;C11564;C18591;C19769 Pioglitazone;Cardiospermin;Sarmentosin;2-Butenenitrile4-(beta-D-glucopyranosyloxy)-2-(hydroxymethyl)- (E)-;N-(3-Benzooxazol-2-yl-4-hydroxy-phenyl)-2-p-tolyloxyacetamide;Famoxadone;16-Anhydro-N-acetyl-beta-muramate M+H-H2O;M+ACN+Na;M+ACN+Na;M+H-2H2O;M+H-2H2O;M+ACN+Na Multiple InChIKey=HYAFETHFCAUJAY-UHFFFAOYSA-N;NA;InChIKey=FWAYDNJCBHNWQD-BHQIHCQQNA-N;NA;NA;NA 339.1135 78.3 4;4;4;4;4;4 339.1564_100.9 0 0 240363.0772 379656.9408 1266422.342 1054512.211 57053.28281 0 0 494341.5613 773794.9006 0 0 76805.82037 0 519425.1639 293222.6617 0 1446672.193 0 296369.6601 476954.1089 373155.2761 0 1127028.593 1191311.691 0 0 0 0 0 437057.3862 380142.5522 0 0 0 308281.1537 0 0 0 0 0 0 2081561.255 1239422.154 1131896.551 323112.04 391661.4112 998929.0578 453679.3417 712744.9378 805245.7525 291568.2425 174634.1278 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154086.7227 184079.6067 0 208809.0302 0 0 0 0 0 0 0 0 0 0 0 0 229945.8755 175979.4149 0 707326.8994 625518.2096 649297.1105 463978.306 686361.6734 0 434925.2167 289402.1132 354411.8062 181705.905 211495.8837 0 0 0 0 0 0 0 0 0 338180.174 751053.6411 0 0 0 0 0 0 688549.8393 225715.1262 145830.0163 274566.603 0 243020.7336 0 0 1190360.971 0 0 0 0 0 0 0 164149.1297 0 905821.2171 1090123.034 247978.1396 375292.863 392812.0164 0 0 141844.6865 0 323931.7427 220837.2562 327262.1555 276026.7867 268159.1739 0 0 0 0 0 911150.4731 0 0 0 0 0 0 0 0 0 0 205022.573 213403.9768 959316.3171 0 0 0 0 0 0 0 0 0 1196984.25 0 0 0 0 0 319609.8768 279729.4853 0 0 0 366379.3874 C10264;C15059;C19333 3-Hydroxy-5-methoxy-6-prenylstilbene-2-carboxylic acid;224-Trimethyl-3-(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate;Aziridyl benzoquinone;Benzoquinone aziridine M+H;M+H;M+H Multiple InChIKey=DFMCTODOEICLEB-ZRDIBKRKSA-N;NA;NA 339.1564 100.9 3;3;3 339.1634_103.7 0 0 0 0 208773.4775 212645.7411 0 0 0 0 0 0 0 0 0 0 0 0 0 0 822931.9077 225433.8558 168944.3402 0 270159.0602 223895.7934 0 0 0 0 0 430048.0122 109555.5868 0 0 0 111923.6725 0 0 0 0 0 185607.7632 0 0 0 0 0 0 0 0 2014984.548 0 697055.7339 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2254610.406 0 0 156467.8759 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2100528.47 0 2892115.82 0 0 0 0 0 0 0 0 731823.2396 0 906137.2028 0 0 0 0 0 0 0 0 0 0 221756.4524 0 0 0 0 0 0 0 0 0 0 0 0 0 711072.4593 0 0 0 0 0 0 0 0 0 0 995095.1294 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C07045;C07383;C07895;C09527;C17826;C17848 Hydroxyzine;Proparacaine;Proxymetacaine;Propoxycaine;Phantomolin;Hexahydrocurcumin;Biondinin A M+H-2H2O;M+2Na-H;M+2Na-H;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple InChIKey=ZQDWXGKKHFNSQK-UHFFFAOYSA-N;InChIKey=KCLANYCVBBTKTO-UHFFFAOYSA-N;NA;NA;NA;NA 339.1634 103.7 4;4;4;4;4;4 339.1757_95 728353.3812 0 0 442178.9785 11042226 10863591.89 2451376.72 3728504.332 4330241.787 6695188.062 6564101.365 2143347.467 1582271.123 7160632.43 3595393.468 5964012.368 3972008.054 3267601.48 3886986.792 4551667.007 7414219.45 9065237.156 8434080.813 4998239.078 10788495.09 10502309.4 3173608.405 6441019.928 5968716.193 4582887.278 4582372.2 5925620.277 3849878.921 4067421.244 5575040.773 3432290.597 4309344.976 4981360.711 3533864.567 5022268.065 3834206.226 6542737.438 8806390.569 7792864.459 10691132.46 10330101.6 0 0 0 1203310.563 4796963.243 4391603.776 8433207.853 9405694.158 4193176.787 2752647.024 3722352.37 4642465.211 3641121.881 4193038.517 2201076.69 3587289.931 7294201.302 4267936.692 4601767.656 2413469.954 3781596.173 4976733.319 2520350.408 3385866.923 3284075.107 4533545.588 7075310.1 6952555.949 3787653.955 6555935.347 4718085.602 2458706.579 3230188.451 3452995.88 2387742.7 3986706.046 6035127.203 4596341.249 4988516.131 2442942.293 3755426.254 3517721.8 5093497.945 9410218.673 4712373.119 6579677.637 17405862.52 16976442.06 4892695.772 5416694.415 991454.0678 0 631054.4833 511759.4826 4538971.58 4536801.751 4866100.051 1451216.391 2200023.325 3967908.233 3104149.588 5126020.72 6264132.605 2692771.862 4029303.864 3446666.615 10480760.25 6553656.893 2969553.599 4559466.921 3412335.133 6884569.35 5878604.375 4630903.006 4065887.094 4061398.53 5054881.64 3239327.479 4161402.349 7888789.422 3985437.159 7853396.632 9465567.953 4001182.846 12195222.25 3988759.899 6064088.647 3409024.499 10202203.34 5091691.659 4853221.912 6761858.392 10078838.25 10642119.35 12295141.32 11948430.32 559680.1401 621734.7506 442522.4836 911853.438 792061.5409 831945.5468 2589487.957 2591568.691 6876718.904 1444328.966 2411246.789 2420747.968 6610383.248 7083100.348 5105495.211 5456748.938 3229432.792 3679708.577 9569276.744 11371477.69 7350230.933 6100604.261 6353542.167 6284328.085 5013327.239 2458761.884 2409251.68 9897142.79 8623022.376 6529801.436 2795913.275 6521186.71 9644649.29 12028291.08 8769259.721 4631286.38 8044951.379 8003867.194 7010644.982 6488701.683 5696085.998 7735074.097 9426522.701 7312498.899 7422393.567 633871.9441 737808.4138 764628.9176 2047178.653 C06975 Echothiophate M+2ACN+H Unique InChIKey=BJOLKYGKSZKIGU-UHFFFAOYSA-N 339.1757 95 4 339.2368_29 0 0 0 0 0 0 3639254.984 6934082.33 5164530.023 5789418.441 12413450.33 9518663.186 10137765.24 6357867.974 6151274.609 5813560.556 4794748.109 5135333.469 9205177.315 5358185.876 7974800.961 7877086.871 0 17995495.73 0 0 11523845.94 14092665.35 6526559.015 5048101.092 7862953.464 11071094.13 0 4087546.506 0 12523252.48 9782690.629 12171185.87 6026738.036 12155569.8 8564740.811 13340300.7 5124450.351 3061716.176 0 0 0 0 0 0 0 0 0 0 8458731.129 4136180.609 0 10226585.44 3879502.158 6290682.757 8021311.322 8347262.222 11613368.91 6209238.606 6068357.585 9475699.865 9597923.691 12726896.1 10479773.54 8554951.653 13788266.69 11767183.14 217503.375 0 9145919.384 12134451.92 11623582.25 10588869.67 10324318.5 8206807.957 6464710.097 8857331.495 10062605 5503926.882 7642848.892 6378244.365 6518450.655 8945317.241 0 5467949.986 5155125.287 16544602.2 0 161433.6131 0 0 0 0 0 0 0 0 7353643.181 7917588.557 6153775.35 6604048.218 9578553.106 16621744.15 16569298.23 8685388.781 6361203.394 3519412.433 7605374.295 10782917.23 12585599.17 7927286.89 6538005.748 13991295.07 8665309.129 8413836.13 0 0 6222010.44 10865882.88 7378431.056 2407044.924 7637205.993 8446037.68 12301231.44 6206518.783 7715819.686 7698312.014 12396668.46 13902822.74 7351938.603 5989025.611 3939160.82 8089685.066 11318291.31 14702873.08 0 0 0 0 0 0 1021196.506 0 0 1010823.388 9823815.557 7280833.735 4880567.118 5770870.896 9140199.872 4630786.135 3139706.634 2774664.437 12099802.18 6987984.543 11199779.25 9251774.41 0 0 13076287.81 12529996.62 12823291.97 0 0 9874188.417 7256289.631 8656725.074 10022427.82 11077067.42 15278187.26 13410745.29 10616263.45 13384131.33 8362199.75 7651999.549 7422848.144 8820334.582 11185335.96 7794042.842 0 0 0 0 0 0 1598464.315 - - - - - 339.2368 29 4 339.2887_26.6 32799845.79 20145145.76 16056889.39 18235757.58 6185823.581 6391219.666 10033554.34 10473166.14 9531424.289 8990992.363 9232213.765 8203523.052 8880590.592 8029048.302 10883528.14 9296239.852 11243508.16 9392936.309 7734445.808 10437141.46 8587304.437 7540486.543 11342831.12 9686008.221 5755105.213 5374748.191 7999808.051 8194477.432 10292667.34 4035991.228 10080883.3 12129663.6 12514614.47 9720880.821 7696235.61 4036277.071 10266952.11 0 11867107 10195416.6 11255465.84 0 8450268.698 6403686.701 6900812.667 6205362.709 13449198.16 11588630.5 15846137.82 20576674.49 20559819.52 19277907.95 3701495.675 5182664.639 6598376.682 12778375.51 9751902.645 9005336.221 8761615.15 8755641.333 9009619.666 7293264.024 9659885.327 9001010.441 6285950.508 9346820.079 10084224.8 0 9124816.422 11232617.48 7985963.888 9173327.927 4467466.103 4481845.172 11335420.17 11200611.16 9521111.02 11085848.86 9216735.816 7644253.393 11182482.31 11466377.62 7390145.492 8871711.284 8652923.74 10258127.03 10325711.56 10462200.26 14193391.61 10173960.35 11046467.42 0 4598296.558 3483605.701 19040165.4 19147420.87 22901662.52 22212320.09 21009332.61 21536910.85 4197229.957 4336356.7 9803174.661 8747663.996 11133132.19 11358884.88 10155669.39 8489993.287 8336358.185 10277905.4 6564963.509 7855179.741 7353953.552 7826388.417 8358866.548 9403414.509 10285965.31 8118545.59 8691297.803 10227488.2 4417655.181 4352105.851 9332714.057 10324472.93 10540154.01 8440214.825 11379439.95 9688678.807 10870633.47 10683911.45 10771857.57 10457459.74 8623747.631 9471942.264 10390286.59 9418605.042 10667441.94 11334040.58 9995659.592 10763561.97 4048789.41 3077044.209 18695085.3 19216958.66 24408401.97 20793213.45 19398295.18 19582849.06 5772723.001 6089401.554 8631574.391 10333109.61 11001125.33 9869932.627 9948251.465 10335652.08 6083093.453 5601946.009 9244650.887 9439813.197 8114024.119 7720907.422 9459277.809 0 6055166.026 9780440.939 9058845.334 5631395.338 5465238.341 9375441.392 8649509.67 7722241.589 9063717.667 8106487.396 0 10557518.05 8149805.509 9376225.393 9939117.32 9169307.311 8947253.304 8754547.632 9335225.316 11440500.52 9704024.328 5063886.751 5357477.454 16100469.54 15464690.68 19453512.52 26748589.3 C19426 Glycidyl oleate M+H Unique NA 339.2887 26.6 3 339.3448_26 12129785.68 14574777.03 0 0 193144935.6 185989625.7 0 0 2914712.487 0 15594061.57 0 32989816.94 0 0 2301693.367 0 0 0 0 0 0 0 0 182593768.2 187510928.6 0 0 0 0 0 0 0 0 64134803.07 0 15475040.6 899163318.1 0 0 0 502036894.8 38108892.11 308258047.5 186796876.4 195653860.7 0 0 16110314.97 10130168.52 69501612.77 69746655.61 64219716.89 71053848.57 1021276682 97152038.09 10152688.81 5063411.252 5793340.018 6907681.026 0 4235789.174 19863681.73 21839191.38 0 3801703.715 42893194.92 73604579.88 0 0 6112169.885 131055279 70088380.04 67254097.26 0 3300274.997 4169209.606 409764554.5 33859678.28 73687827.61 5881612.64 26271643.93 0 0 0 4573624.586 21447814.18 112851121.7 272299036.3 0 13116897.4 118483345.2 66866935.93 61216009.73 66785813.86 67284034 10507196.33 243525994.5 249585607.7 244984468 51379609.93 56938272.28 0 0 0 40549647.96 0 0 0 0 0 0 0 0 39943401.13 0 0 0 0 33864790.38 62709476.97 65280497.49 12661941.45 101406678.6 29884828.42 0 0 0 0 0 0 0 0 3206371.364 0 25602900.54 197793271.9 0 35110269.81 347212213.2 45055639.22 40009512.6 220236271.8 211025770.8 265223433.5 16738418.81 0 0 0 0 6978114.778 0 0 315427204.3 0 0 0 28427845.8 0 8800501.369 0 0 86384940.16 659938613.4 0 117709971.4 0 0 0 0 0 0 0 0 336150482.9 0 0 100168261.1 20877536.76 0 2790694.355 0 0 61862026.27 270619990.8 0 0 0 0 17628619.22 267087190.9 - - - - - 339.3448 26 4 339.9012_69.9 4927470.036 2935523.444 2931325.011 3206491.261 1949537.669 1881045.774 718402.4431 430462.9989 492094.2175 549749.4275 834753.2797 1019918.23 4794733.549 747557.6332 983323.9228 1237081.475 877826.6699 379038.4146 483133.0689 704636.7887 608946.3085 734146.1681 1647428.37 570251.0723 1785915.237 1519170.288 1107347.262 1158226.975 945464.7195 667402.8403 815142.4745 741743.768 872715.0175 1293811.134 1124561.638 840724.0295 1273801.153 1213840.401 996986.1293 1238391.816 947743.5428 1068501.079 702641.1342 507389.4398 1040852.392 1815879.514 2868322.936 2857618.472 2775464.599 3519912.608 3133099.396 2873639.615 1132691.698 1246275.702 753808.4931 544209.1398 324422.9437 80063.28525 681133.3996 2256128.087 1247271.78 1188251.671 1178752.428 2496262.066 1093882.794 923284.4959 262010.0464 1320140.437 1614182.265 1027370.67 783906.0688 922211.6513 1236556.05 1216838.41 1084550.742 646867.366 0 629123.5153 346368.2194 899450.6747 977540.3836 760580.4123 855966.5608 1370032.89 1525366.466 5172812.389 1453695.928 356024.9979 297103.7905 1213996.173 271266.5097 190722.3981 1861335.888 1800806.827 2735117.392 2524326.983 3564226.081 2768846.239 3755596.244 3348096.042 1128640.104 1143216.182 1193028.506 157603.9463 4081047.029 686720.8947 1193407.608 349092.708 519235.0439 775144.0303 2162640.492 611327.9107 491976.5552 370666.0419 1193950.435 150990.8665 812134.2017 641814.7667 816782.1282 1715001.539 992688.0221 1084626.389 346640.5324 1710560.228 1006880.386 1343128.676 998838.523 636194.1793 1559105.988 3381943.168 760242.3481 1136372.504 1988007.958 690182.6269 2303080.004 520008.4685 542453.9227 772397.1509 842427.3556 628330.3377 2104659.937 1608760.121 2972134.222 2917167.58 3405059.661 2486177.579 3550033.39 3391400.241 1053027.997 1092492.121 704401.8441 494488.539 0 649124.8405 965164.6668 641483.7415 1451245.602 1393938.394 1328101.919 743885.5255 1301553.552 1215999.119 626358.9426 0 936211.8727 1105881.768 630962.4448 768921.9579 1087673.488 733033.8223 620490.9818 867958.9354 565930.4546 478737.7165 937607.2153 397179.3792 933160.7361 619275.7926 1970329.774 746335.4612 894526.4836 879305.2143 685766.6868 486848.3803 994040.3598 1800437.414 1609849.039 3389443.753 3246533.218 2928736.614 5134184.614 - - - - - 339.9012 69.9 4 339.9519_71.8 1079537.08 1554842.868 1377872.889 1358722.956 408481.3685 314540.8498 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317259.2821 502721.0171 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1519676.68 1587025.685 2029278.19 1437756.297 1156996.935 1105608.275 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182107.9477 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 853307.4981 914411.4625 1529554.022 1328479.4 1163735.393 1287562.577 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 74329.02141 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241316.7579 1144142.24 1884042.733 1513016.098 1488604.036 1653338.933 1431165.038 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262651.1271 0 1567963.19 1307142.812 1723933.333 1718704.056 - - - - - 339.9519 71.8 4 339.9599_60.5 1046487.451 2597220.732 2284966.154 1959119.883 2059061.386 2684482.102 1159649.042 1499973.929 819846.8653 1180112.75 1503454.078 758035.2739 807634.8313 1882616.567 957182.4613 1391446.103 2161109.743 1684739.816 1287809.907 881722.1018 1090234.545 1141837.893 2679829.859 1427109.053 1873324.401 1901457.944 1268726.268 1051026.775 1857398.785 1941055.796 1068935.651 1592576.55 1739194.458 1663267.643 1242788.682 1096661.045 0 1310885.112 1278816.256 1552865.369 1171445.947 1603959.147 900139.3158 1083604.791 863589.0318 1837494.331 2490698.338 2592811.161 1919924.021 2091928.323 3795546.783 4083534.954 2431296.307 2290162.977 1457871.04 1318425.595 1118468.345 1518680.367 1306663.841 0 1263787.917 1389375.182 1189432.257 1292073.702 1470447.673 1499464.865 882579.8255 566862.0707 954894.1558 1098490.581 1881332.739 1417792.096 2191438.626 1865432.677 1041724.521 1117666.689 1656629.663 865274.5241 1076617.493 1087470.428 1011425.229 1132761.238 712080.2654 1228095.768 960393.6262 2368300.195 926705.0657 1134488.793 949223.6104 1165825.278 1396301.104 1152692.444 1503340.087 982183.2425 3428137.368 3421150.013 1845151.331 2105441.409 3460296.37 3299171.95 2252177.284 2575766.944 830279.3992 1318186.715 1299984.705 1320922.486 940255.6557 1075311.691 0 1435210.269 2018446.304 930897.7258 1427158.954 0 931606.2897 1826215.742 1009068.674 1059762.003 756358.7071 1290446.345 2216750.593 2288707.981 1316358.733 1295002.956 1462445.623 1048264.473 1452971.353 1478906.671 1844252.546 1020446.292 884096.0477 1134114.787 1513513.532 876579.2562 783722.8052 1114539.817 852770.3821 1199575.377 1002379.981 1408386.71 2015349.297 1682420.126 3308387.04 3221805.796 1717423.934 1588164.553 1915461.367 2194280.002 1950820.943 1842133.881 1280530.132 1190241.662 1564245.054 1101381.617 1151609.558 980822.3407 1422790.921 1225763.645 1402358.277 952439.6415 1059552.016 983498.7413 3460129.137 1193023.801 2631705.286 909834.4092 1236237.824 1948191.081 1895624.218 1220426.99 1928094.966 1344295.518 1623971.145 1020069.092 1091186.982 1549327.935 1408621.257 1117534.046 2202855.311 847377.1483 847883.366 1193374.26 1864109.238 1260361.836 1290392.672 1360602.44 2103799.364 1787926.164 2107042.767 1886228.64 829128.6173 - - - - - 339.9599 60.5 4 340.01_231.5 0 0 0 0 0 279586.778 0 0 0 0 0 484390.1948 205711.7779 0 0 0 0 0 0 0 283223.8164 0 93457.92942 0 0 0 0 484103.8287 0 0 0 0 0 0 0 308562.6034 394182.751 297177.0096 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202471.4592 0 0 0 0 0 0 0 0 0 0 0 0 0 0 414604.7312 0 0 0 0 0 0 0 0 397625.7142 0 0 0 0 0 151257.8467 0 322332.9297 0 0 0 0 0 0 0 0 0 0 0 0 220170.6477 0 0 0 0 664503.0541 0 0 194738.5072 0 0 0 0 0 0 103074.2338 0 0 0 0 0 0 0 50871.9173 0 0 0 0 299698.6827 0 105650.1576 0 0 0 0 0 0 0 0 0 0 155487.7644 0 0 0 0 0 0 164261.966 0 188252.0192 0 0 0 0 0 187343.1305 219880.6179 0 0 0 0 0 0 0 172386.7882 0 0 0 0 132397.505 1065819.516 0 0 0 0 0 292755.4219 0 0 0 0 0 0 0 243559.0175 0 - - - - - 340.01 231.5 4 340.021_199.2 342671.5173 0 126027.5931 383455.5097 1397982.177 1219526.069 0 0 0 0 681797.8056 0 0 786791.1123 0 0 0 0 0 0 845486.7953 0 628963.1097 0 1021748.422 854881.8454 0 1014706.759 633358.2399 0 844265.1408 750056.3074 0 0 874612.0157 540162.9558 675731.1539 600844.8872 0 795548.487 260883.866 0 712426.2647 795074.9834 1196083.148 779973.9974 245616.3958 517239.3985 218277.797 360645.0485 1142967.622 966806.8817 465821.9181 685060.9899 504269.6498 0 555481.5816 0 368812.2225 0 0 0 683354.5429 0 1327156.613 406551.8289 0 1123362.006 0 613823.1969 669319.7692 0 700970.0767 681619.5394 509151.0837 381880.1254 795669.007 465618.5491 534487.6918 471862.4007 473165.1969 615136.0265 802569.6592 626608.4285 762047.3326 421700.887 473042.8668 453890.6818 740048.9468 842943.2217 648737.0553 723452.1873 1439911.389 1634679.039 1179155.335 1195873.266 641152.5893 244269.4889 410373.0233 635975.162 816765.0443 830807.0731 786610.7292 300583.0814 470883.5145 794556.0426 632239.6595 0 1091854.951 748989.2828 544091.8733 666946.8201 1001357.573 934284.6658 631499.1443 711282.4006 540443.7435 1242506.873 1015114.242 682771.1642 609369.1222 690623.5097 1199620.688 866497.7136 614944.6146 715688.0468 0 467282.299 0 811041.0615 1120642.724 716202.1679 675017.3819 552604.8936 954261.5767 905046.2567 831276.2167 909730.3762 1187739.733 1296604.515 0 0 459958.4933 680811.5211 574259.5311 451174.7853 602490.5762 366722.615 609484.4222 376268.0001 881053.9981 0 624432.9068 485614.8237 614029.7574 749187.9151 829297.1814 758429.0492 583619.1568 590900.9384 996632.8315 699268.3879 626733.9752 761560.8407 575403.1704 657226.4547 353713.5419 564320.819 490727.4194 912561.9569 951871.6736 1248585.316 358380.94 1077290.173 620281.255 552637.8211 1158678.985 770083.9484 0 1373968.163 1222376.522 1107198.321 640589.0293 652727.3463 637173.9853 847171.2497 840977.46 457312.2265 431091.1959 636549.7721 495852.2515 C11182;C18378 Prochloraz;Menadione sodium bisulfite M+H-2H2O;M+ACN+Na Multiple NA;NA 340.021 199.2 4;4 340.0477_113.6 0 452132.7342 388808.2449 608865.8794 0 0 23046.60722 0 0 0 0 0 0 0 0 0 0 0 140103.1972 0 0 0 126839.4698 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320279.078 565922.7329 516292.5961 5266269.916 2498323.658 2276318.375 0 0 0 0 0 0 208370.4749 0 0 0 0 0 0 758899.6155 0 0 0 0 0 0 0 625828.186 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1978032.299 2385315.916 2707419.466 1696322.378 1415539.079 1493627.021 44432.06612 110809.0366 0 0 0 0 246644.6571 0 14618.1819 5973515.457 0 0 0 0 111263.9372 0 17214.37738 19122.10531 0 0 687854.0324 402430.2048 0 374974.8713 0 0 124946.2951 0 0 0 0 157002.2864 0 12164.48267 0 0 93162.60988 0 0 0 41140.83332 58072.51339 347799.5463 528612.5543 532440.6966 333148.5927 318771.0735 325109.6777 158437.8368 275972.4548 0 155070.2407 123924.6186 123160.9246 134828.5204 0 0 4796909.641 0 357017.1513 0 0 0 0 0 128727.0468 0 262560.1837 247380.4171 0 0 0 124948.547 124124.897 0 0 0 0 0 0 0 0 0 0 0 0 0 391221.3766 389373.94 353298.8909 1740593.142 C18500 Etobenzanid M+H Unique NA 340.0477 113.6 3 340.1171_81.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2870352.641 112625.0889 158297.7656 1787069.837 1913456.07 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1513031.646 0 0 0 0 365592.4841 859189.7381 0 571750.2782 0 0 0 2255094.341 0 339866.9762 0 0 0 501075.4815 0 950537.7819 0 2434237.833 462466.3484 0 0 816848.6251 601181.8571 2123032.595 1321677.804 0 0 0 0 0 0 0 0 0 0 0 903736.7896 353273.7246 0 353880.7361 0 0 1573529.472 0 586263.6125 0 0 0 0 0 0 263405.8449 0 0 0 0 0 0 0 0 0 0 398120.6556 0 0 347547.3971 3116226.692 553515.4582 327195.666 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1014306.33 0 0 0 0 0 0 0 482712.791 0 0 0 0 0 1490589.823 1492804.708 0 0 0 0 541573.2949 595813.1946 326479.5788 958168.697 0 0 0 0 0 0 C08568 Vulgaxanthin-I M+H Unique InChIKey=PDBJJFJKNSKTSW-SIABEIIVNA-N 340.1171 81.6 3 340.1791_95.1 0 0 0 0 874015.3758 565243.326 201045.921 217881.7669 440372.6909 362019.9492 399812.5439 349009.4302 0 617749.3913 0 331205.5261 269654.109 385488.1689 354001.0687 243035.6775 438326.9646 535437.2359 448453.9827 252923.7773 421818.7782 624891.3927 432485.0692 284004.7163 450252.4042 13473998.34 0 385763.9489 453930.7718 367360.4085 287682.4013 7161612.454 340095.6297 416632.7869 256563.1379 253622.1991 376420.193 0 540961.8087 712322.8372 595077.6962 546744.8034 0 0 0 0 0 0 1257887.13 2164802.12 0 374585.6591 0 0 543635.6019 0 0 0 1222266.219 504091.4623 600312.7003 0 0 425813.7075 0 87418.68935 0 382746.1494 1207800.358 1152958.025 202385.2117 1081335.293 1703733.692 0 47841.11109 0 0 0 688115.3887 439847.7736 560420.3624 0 293248.9926 277987.1457 574476.2362 2012989.087 425331.0276 1175196.197 4444313.612 5786370.427 669818.6186 1457843.858 0 0 0 0 326638.0144 357198.5279 193830.2426 0 0 165311.3886 0 917427.2491 2798386.97 0 712137.2327 0 2731288.225 1209562.907 0 113447.0196 371100.905 1107895.809 872630.6186 0 0 99893.18247 412788.7961 0 190372.9633 2034152.132 166514.6283 1788713.424 1801741.862 1672151.609 3420072.679 227022.9355 806952.6726 0 2049600.369 570897.1626 547784.0075 1174973.835 2960145.016 3049609.517 3690305.821 3465294.069 0 0 0 0 0 0 0 0 674825.9055 0 0 0 479894.9931 620327.3535 6733338.597 13579790.59 0 78008.70082 1613950.66 1223061.381 593569.4037 343590.3707 0 453493.7983 323478.0192 0 0 1046348.866 708308.4374 374656.2611 0 447502.638 1026360.632 1505256.88 861067.5944 161118.0054 1491544.381 835835.8922 481903.7725 562719.2256 347715.9515 860702.211 921289.4917 713009.3063 767602.1081 0 0 0 0 C10412 Uplandicine;7-Acetyl-9-echimidinylretronecine M+H-H2O Unique NA 340.1791 95.1 4 340.2329_25 0 0 0 0 1370553.69 1714058.317 2292378.41 4434265.117 0 3979957.061 11358945.57 7475066.244 4002818.02 4344897.307 0 1819622.956 2712610.895 1900109.987 2966866.132 4365648.318 5254094.41 4647997.752 0 13627621.6 1824926.506 1372032.689 9129625.839 9722326.392 5984995.646 0 6986640.677 7127803.675 0 5028826.445 5395740.643 0 7288619.846 4402611.576 3874489.254 8964721.143 5934995.856 9046141.337 2497768.702 3405212.963 1575020.069 1767422.553 0 0 0 0 0 0 0 444803.4301 2356236.448 830113.3645 0 7124476.899 2707565.136 3053573.566 6788441.442 6139542.217 10063121.34 5162799.67 5411788.039 8764347.418 10344392.31 3760805.415 5887671.205 6650007.779 9484504.509 9245210.61 691380.3836 418779.6012 7041347.507 7831477.621 10243407.18 5326325.829 6797554.501 3616550.836 3774389.588 6293589.962 6297822.05 3603689.837 4491537.704 0 3514700.409 5912328.721 3823608.436 4228883.335 2531134.552 7649405.926 1222702.764 1168971.172 0 0 0 0 0 0 0 0 4548534.434 4349068.236 3317326.382 4540869.179 7024915.165 11677588.88 14630838.8 4651366.344 4413367.498 2319571.717 4909277.951 10776214.98 9698857.566 4726622.54 4805911.416 10352704.79 4785878.508 4536572.061 845337.6222 0 3252478.699 7449609.001 4210997.655 0 4530240.494 5139627.064 5571731.489 2906787.743 4323742.544 3900503.692 6225973.076 8040255.536 2976802.029 3558466.293 1998980.244 3812525.152 6453943.396 8284748.636 0 973675.1578 0 0 0 1215236.879 1213780.951 1171817.747 1898715.868 1901605.643 4080160.645 3745111.761 2469770.374 3093929.841 3771015.771 2704513.469 0 35937156.18 6397979.672 3639095.427 5068494.376 4560040.751 1459226.74 1853097.569 6755802.282 4568389.707 6425765.422 1947902.038 1733035.166 4543374.306 3668713.968 3684720.534 5038091.929 5567858.384 5945060.376 5671056.709 5260400.562 4789886.096 3445540.832 3388777.098 2963104.387 3465018.478 5162797.956 3575208.278 2979073.598 1910201.179 2063237.457 1199971.343 1194683.849 1198407.029 1243849.226 C07530 Etidocaine M+ACN+Na Unique NA 340.2329 25 4 340.248_24.4 6360410.66 6311156.274 7291539.247 5728266.381 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7094759.194 5703825.217 8913214.829 7901945.999 9167563.586 10443929.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 741152.9266 772903.4321 745225.4522 0 0 0 797794.7663 778907.762 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 751881.4947 6397317.918 6158043.7 7245918.654 3778237.098 8592676.439 8599252.42 0 777452.9979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 813838.2696 748898.0944 751522.2933 0 0 0 0 0 0 0 1247742.015 0 0 0 0 0 0 0 0 0 0 0 8569407.738 3084670.783 7463524.477 4486298.016 4372002.941 7257347.556 541258.7055 499577.893 0 0 488666.6839 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 563421.0215 7257458.312 7769972.396 6347627.139 11845438.81 C07811;C10399;C15494;C17495 Hexocyclium;Rapanone;Decylubiquinone;6-Decylubiquinone;23-Dimethoxy-5-methyl-6-decyl-14-benzoquinone;8-Gingerol;(8)-Gingerol M+Na;M+NH4;M+NH4;M+NH4 Multiple NA;NA;NA;InChIKey=BCIWKKMTBRYQJU-UHFFFAOYNA-N 340.248 24.4 4;4;4;4 340.259_10.1 0 3624329.599 0 5542640.257 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 57754935.14 0 0 0 0 0 42415692.49 0 0 0 0 0 0 0 0 0 0 0 0 0 1582990.875 1844896.725 1479359.992 2006373.811 1851221.898 1366476.462 1358532.545 1497653.057 1724524.94 1596974.917 1721462.225 1528669.291 2074105.177 1902077.12 5098809.085 1602417.894 1762232.542 2348767.486 1891486.617 1838330.197 1628095.183 1923599.353 1723734.294 2129654.343 2442579.787 1849118.362 1829050.503 2143971.289 2916010.654 1039970.623 1832333.767 1574791.037 1768124.939 1756962.258 1716225.232 2026907.736 2155647.891 1907655.34 1655434.911 1880519.516 1780261.365 2199874.165 2247735.334 2264024.734 2147778.876 1761622.911 1825609.109 2000177.638 2149573.5 2080128.136 2015624.887 2015811.063 1666893.618 2010823.814 1962060.862 1972554.394 2132774.447 1928976.149 2156556.024 1997756.735 1772321.64 2175568.498 1685669.141 1599168.968 1852160.866 2037644.378 1858366.718 1805158.119 1956225.481 2115554.148 2074420.633 2701824.744 2071020.578 1739419.341 2272462.533 1879398.914 2238796.727 2424823.721 1904745.118 1896228.997 1756744.952 1840202.377 1596101.772 2281623.687 1969114.848 2017531.776 1880162.422 2063505.856 2093796.055 1912131.963 1861052.159 2510906.41 2327540.41 1818944.513 2071370.363 1878244.25 846931.0198 889406.2574 852921.8194 942017.2902 909685.7232 821845.0389 861626.948 911184.6419 837388.8668 871721.4921 897428.1161 19201869.68 30625383.51 836328.7109 882147.1709 1229252.784 842977.2796 874979.587 1919481.019 599055.5478 848636.1945 853156.2012 778012.2618 891127.9325 792969.5726 846138.2467 735976.1621 1167310.729 838271.2675 1576689.907 883937.473 863060.2398 810429.3313 900020.5666 865066.9232 864898.5433 815745.8612 850176.7394 858653.8614 846540.2584 931865.7445 922782.6048 876987.0205 882719.4375 883296.5794 940130.6103 C02945;C02956;C03072;C10806;C11328;C14254;C15638 3beta-Hydroxysteroid;7beta-Hydroxysteroid;3alpha-Hydroxysteroid;Funtumine;Leucyl-leucyl-norleucine;5alpha-Androstan-17beta-ol;Androstan-17-ol;3-Androstanol;5alpha-Androstan-3alpha-ol;Androstanol M+ACN+Na;M+ACN+Na;M+ACN+Na;M+Na;M+H-H2O;M+ACN+Na;M+ACN+Na Multiple NA;NA;NA;NA;NA;NA;NA 340.259 10.1 4;4;4;4;4;4;4 340.2692_28 0 0 0 0 0 0 2352314.363 2654391.396 0 2738179.874 6133560.509 2962371.245 3114696.661 7146802.87 2575760.754 3050999.811 5000450.816 3870455.265 3936379.021 3804228.412 2991608.379 0 0 8166179.937 0 0 4362020.405 3566548.311 3809302.282 0 3763077.893 2195639.737 0 3181438.021 3446792.828 0 4911835.798 0 2731372.18 8130229.945 4318804.609 4210267.942 2238522.189 1581106.513 0 0 0 0 0 5568638.629 0 0 0 0 3353091.364 2893484.974 0 3451667.447 2325430.543 2822695.938 3116616.907 3213254.94 4017747.095 2819199.415 1961066.81 5582861.527 8611467.893 8351488.026 4940560.229 3468956.109 4606331.047 5515115.479 0 0 2599446.458 7480708.382 4248884.444 4448671.859 6318549.224 6131055.474 4207235.465 5701085.776 4404180.21 3449893.472 3664758.938 7829015.734 2656502.618 3664444.99 2953949.008 3030461.341 3301964.697 3897297.541 0 0 0 0 0 0 0 0 0 0 3860773.037 4363162.011 4362512.249 3229974.731 7554423.657 6056547.986 7268794.002 4127124.963 4175002.473 7657567.333 3830224.95 6810873.367 8158136.338 4151698.568 1843972.471 5358068.861 3011288.617 3845278.006 0 0 5485086.756 3160103.106 3890114.983 0 3094210.477 3285128.203 5002217.033 2849992.495 1812003.61 974288.7257 3591110.212 3758470.532 5607024.384 3528243.937 2366015.635 3313489.884 3299175.571 4821849.257 0 0 0 0 0 0 0 0 511457.0352 0 2524086.077 2583479.123 2373374.642 2109640.867 2921392.752 3463875.726 0 0 6609611.08 1921943.838 2541848.316 2957023.856 2368987.625 2810646.469 8084548.082 3550436.086 11213941.5 0 0 2136810.934 1901576.033 3441320.604 8358894.441 9742879.251 7967972.927 3184623.208 6417094.568 4495077.09 4776452.033 6540736.142 3705431.124 3073952.366 6073740.964 3221350.149 2130595.457 0 0 0 0 0 0 C10777;C10779;C10786 (-)-Ormosanine;Piptanthine;Templetine M+Na;M+Na;M+Na Multiple NA;NA;NA 340.2692 28 4;4;4 340.2843_12.8 2998070.22 3626967.368 6175721.811 3469424.723 0 466818.038 86551.06857 39550.06943 0 0 0 0 0 59360.11202 0 0 531338.3472 57854.55245 0 62212.93756 0 48763.2284 47392.09379 71522.8825 0 497003.8515 33604.28946 0 0 0 0 0 83126.5763 74912.35872 0 0 34419.62603 0 38950.07509 73988.9576 51111.66526 0 65804.24794 0 0 0 4453677.994 4970862.884 3522220.029 3540550.493 7367373.019 4962998.615 370608.1544 479512.8999 1068831.323 219957.1644 226670.5785 206981.9449 234519.1978 670542.5662 238331.2611 1774365.679 1941116.045 252409.6423 287972.41 2185684.56 0 253784.3312 255774.4071 233468.6926 1376448.702 2276389.294 241827.3859 278048.6401 246637.6728 0 1536332.37 0 0 222182.2266 234509.6409 214901.7722 1037589.756 243058.1597 239433.2984 251649.5907 215946.2809 210083.9897 1649483.922 229886.1813 243178.2763 1758075.165 292868.1465 225725.7609 232647.1773 6195898.946 3409868.846 3274291.119 4309410.099 2170933.307 220673.2712 127782.9288 2581989.956 145618.2638 1571012.539 1284549.428 4198657.562 0 2858869.937 0 138953.7102 367864.5146 2003600.673 0 3068622.072 2146804.201 1447809.095 0 185509.435 125094.6074 151642.6575 156509.3523 106533.6669 70931.89827 171781.7119 152313.7646 177394.2544 0 814674.3602 0 130057.4527 149314.0246 97402.09372 160333.184 1028506.469 167966.4442 527787.7201 138876.4394 139855.8511 0 145957.3209 142602.1742 2668596.26 2077130.508 2555013.706 2513623.24 3563258.232 2639631.41 24324.98615 52568.30979 53330.43486 37559.27571 30774.64351 793694.7463 29457.33775 22966.58622 0 0 0 796785.8142 0 38334.17108 715852.7161 0 0 0 0 56343.73494 25458.75975 0 0 0 0 0 0 0 0 0 0 0 1621010.734 0 0 0 0 0 19730.78818 4868525.526 4898816.682 3304221.498 4572531.539 C12144;C14970;C15285 Phytosphingosine;4-D-Hydroxysphinganine;2alpha-(Hydroxymethyl)-5alpha-androstane-3beta17beta-diol;17alpha-Methyl-5alpha-androstane-3beta11beta17beta-triol;U6952 M+Na;M+NH4;M+NH4 Multiple InChIKey=AERBNCYCJBRYDG-KSZLIROESA-N;NA;NA 340.2843 12.8 4;4;4 340.2925_26.5 11598404.48 4852229.829 14866038.04 11834936.34 0 0 1788774.036 1143538.049 2270273.367 2663799.069 993873.077 5213136.193 6260484.355 1296269.423 2348886.57 4867375.027 2457622.415 1673880.875 2338552.846 1960358.07 13374251.54 8038738.791 2289646.171 1268311.781 0 0 1268403.283 1702102.403 2028737.766 0 5661644.188 2276152.364 2456863.712 2034904.885 1683223.6 0 1704908.733 0 2009735.871 1671313.92 2374876.377 0 1489051.397 0 0 0 0 17408255.45 5625410.525 3464811.62 10247075.48 10560838.57 1241167.293 1480248.731 0 2225254.328 2211553.696 1949144.165 2368544.564 3384732.625 1970998.322 2437287.935 3058850.97 2111213.989 5071421.65 6332695.32 2002063.909 3051687.657 2643806.487 2344364.636 3026330.017 1810035.224 5889610.998 5722072.842 6429205.967 7406588.252 3108127.357 0 1659279.758 1551689.876 2662055.924 2190073.34 7259905.056 3170127.64 2401135.905 2369566.825 2148965.755 1849424.763 2236195.484 3091350.059 2228741.636 1978193.685 1155928.472 1178326.557 14309652.01 26261219.89 3687704.914 3217807.199 12114586.03 4315759.48 723678.4056 893041.9388 1307748.202 1723670.32 2914724.171 1770972.317 2081832.029 7461905.537 19480303.13 2192584.681 1023379.925 1647179.942 1898387.253 1574943.288 3399371.396 4281048.801 8873521.141 1833638.944 1796657.711 9069457.093 999996.0658 1232626.952 7027193.663 1520731.114 2282687.38 1535363.486 3795243.335 1965695.404 1882834.701 1849883.533 1746712.305 3696044.15 2795816.953 6161843.869 5896914.582 4187011.426 0 4117491.42 1898863.105 16115458.1 871121.5076 3931381.494 3603518.847 24309149.58 3510973.978 4244156.687 4457370.555 24149596.34 688414.2647 801520.6935 1389682.615 5377509.654 1844655.899 8241594.599 1832810.831 2410142.578 0 0 3223635.102 5118886.683 1196990.956 2313809.148 1257025.661 1706308.623 0 1482379.559 2708515.516 4621950.654 728176.632 6453887.254 2197855.867 12203097.13 2265797.617 0 1811803.531 11293989.23 5060340.691 1020547.377 2341211.86 3272898.436 2238622.045 4749389.976 1667059.714 2533697.797 1083080.052 360691.3021 1761286.515 10304184.27 3936748.145 3464974.432 5439845.813 - - - - - 340.2925 26.5 4 340.3474_26 406618.716 0 0 0 17884727.82 17924419.27 0 0 0 0 0 0 1239509.772 0 0 0 0 0 0 0 0 0 0 0 17335416.94 17529728.08 0 0 0 0 0 0 0 0 4984232.718 0 0 88860522.49 0 0 0 49991153.26 1709294.213 30427474.09 17665818.36 18497316.07 0 5004437.201 0 5322497.339 6407784.43 7526450.639 7706427.65 8901255.484 111679647.7 11911297.77 1826578.193 0 0 0 0 0 2604899.883 2967939.772 0 0 4899615.655 9638790.977 0 0 0 16918370.02 8336766.557 8264451.512 0 0 0 46543874.81 3661956.05 8960043.733 0 3116893.576 0 0 0 0 3302954.545 13473636.49 31290317.83 0 3594729.933 14397881.89 8445022.69 7597727.393 5686318.947 6034963.296 3167812.742 22036343.58 17932276.92 15137338.34 6058872.745 5996057.504 0 0 0 3433389.022 0 0 0 0 0 0 0 0 6322659.072 0 0 0 0 3156896.715 7335678.736 5620349.352 0 8756901.457 8567549.666 0 0 0 0 0 0 17407523.88 0 0 22555519.19 2249422.785 24829932.06 0 2239231.599 36412955.86 4836759.767 3643067.38 26497516.97 18499671.04 23754940.82 0 44036556.25 0 0 0 0 0 0 33952571.99 0 0 0 0 0 2362350.622 0 0 6603332.801 66170615.23 0 9329531.34 0 0 0 0 0 0 0 0 34891076.55 0 0 6067627.512 4114352.728 0 0 0 0 4502996.859 26204992.15 0 0 0 0 3198784.64 24554669.51 - - - - - 340.3474 26 4 340.3573_26 0 0 0 0 12315841.57 11467128.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10527481.53 11423004.22 0 0 0 0 0 0 0 0 0 0 0 15151946.09 0 0 0 18805273.27 0 17337027.72 10667591.3 11197491.09 0 0 0 0 0 0 5043693.754 5569302.802 40793487.62 3387273.719 2350323.708 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8948946.957 5508598.392 5167803.285 0 0 0 16686969.24 3799281.186 0 0 0 0 0 0 0 0 7417773.08 16307546.98 0 0 7814562.256 5131935.943 4750024.766 0 11900923.98 0 8836492.992 16200971.45 13577485.98 3517477.729 3819349.602 0 0 535477.9531 0 0 0 0 0 0 0 0 0 4175959.012 0 0 0 0 11533674.44 4280630.679 3244189.035 0 4350241.347 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13525178.23 2942548.617 3481849.715 0 11718539.29 8837573.759 0 0 0 2347559.584 2810457.444 0 0 0 0 0 0 0 0 0 0 0 0 0 7979938.163 0 0 0 2502302.236 2832522.958 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17046159.33 2222234.539 2155610.493 0 0 0 15270019.7 C20338 2-Octyl dodecanol;Octyldodecanol M+ACN+H Unique NA 340.3573 26 4 340.6841_51.3 7932771.816 44049270.65 29488165.65 29497186.44 5676170.794 5581105.56 3934500.676 6700948.954 5081538.604 7563427.656 8388239.119 6066784.72 6381469.916 4941845.68 5232934.962 8609546.354 6297935.141 4731596.765 6620394.796 3969411.612 5498038.366 8539592.293 3328243.024 5373942.102 5090562.745 4999079.577 4208524.101 5514768.592 6539957.954 10819433.45 5318697.282 5680258.347 4641481.794 5751313.585 6899394.873 2935193.312 2427209.903 6591564.33 5217306.393 6311089.298 6669258.303 6778886.434 7898328.941 6642417.873 5109088.682 5273584.258 27829717.95 27833715.06 43323873.47 42083863.18 32093746.26 33030436.15 3407015.725 3389666.694 5991445.159 5623817.311 6961796.481 7046571.99 6366396.728 4870380.877 5325596.41 6156209.331 9606608.228 5806182.615 5703784.707 4107902.796 4886151.177 6675436.751 6230969.969 5516414.481 4956216.607 6564434.894 3072440.7 3016538.999 5539731.989 7076439.899 6834204.992 3656543.032 3944846.113 5586520.897 5283498.457 6405274.58 3656426.648 7111986.291 5525081.843 7636425.11 6216887.052 6467069.747 5489896.59 5992162.026 5293803.323 6469035.525 5477320.873 5596303.772 27716560.59 28352105.28 38411977.53 37643335.97 31524967.69 30409179.71 2102941.979 2151690.1 5368030.664 3615854.047 5681719.269 4482787.064 4413949.183 5411276.516 3584236.98 2857852.765 9612188.816 7984872.177 8024873.778 5621155.658 5125659.365 5800793.629 4888605.827 7044328.254 7041857.614 6299521.873 4421618.093 10334054.8 3297619.535 3835465.064 9078020.252 7809070.199 5336611.723 6349813.704 7594936.409 8302965.672 6543106.087 5047925.601 7367776.411 3043544.329 4963122.136 6010927.126 5431304.334 5467955.812 7273889.042 6509247.697 4433512.218 4428759.84 26694949.09 27240092.32 43145242.39 34053663.51 27057691.04 28146799.07 1516955.915 1593372.485 5485624.358 12047543.12 4278631.223 5149507.033 4764334.472 4882981.833 20780376.85 0 6109639.064 4617227.581 6482366.33 8700525.616 6902605.753 4499711.574 10563274.55 4459336.899 14005409.13 2107153.539 1435381.536 6435918.42 7336407.22 4161850.242 2136252.959 5272060.45 7242005.033 7963879.544 6496264.307 3532960.368 3574240.601 4790173.253 5141534.654 4269184.846 5472593.648 5330991.946 6946610.158 4011042.171 3667623.148 28286047.67 27858703.92 35655406.64 9194868.766 - - - - - 340.6841 51.3 4 340.7808_57.1 3625529.369 15217049.26 9233633.307 11040948.32 3406491.039 3785703.3 3336657.125 4990477.87 2994087.245 4484091.433 4828446.244 4100007.354 3047608.953 3120078.767 4255441.305 4574742.243 5002284.812 3932613.442 4960842.655 2594621.175 3639998.578 6088053.7 2838955.585 4487703.656 4467394.518 4104250.095 3263754.478 3442567.741 4612832.971 4582113.368 4075342.511 4383064.739 3526113.118 4565529.993 4602550.166 0 2955452.45 3873942.119 4245068.59 4830180.169 4778553.474 4281945.831 5492925.298 4302886.928 4221654.986 4516210.682 13349913.11 12619973.43 16818024.34 17446275.78 10077490.25 11147353.24 3165123.432 3331232.047 4763121.644 4835051.155 4857214.935 5046439.765 4488754.645 3031632.991 4764715.819 4993183.13 6100214.817 8938281.665 4289285.037 4230975.206 3789796.798 4304097.635 4086013.151 4466442.302 4684179.12 4935180.602 3574905.752 3605525.103 4003126.232 4179610.212 5698077.752 3310123.815 3812968.639 4647191.21 3751964.653 4434129.394 2892836.662 4381457.516 4391857.981 4331384.482 4728921.504 4385021.345 4225244.317 2977887.25 4119802.197 3785273.751 3869782.659 3720763.937 10472278.16 7653532.038 15652592.26 13817501.96 11831950.76 13126494.95 3004999.605 2806728.468 4339710.788 4388268.17 4109035.407 4518524.191 4121023.535 4763060.036 3316054.899 1797368.948 5832100.471 3889015.76 5037975.904 3657583.243 3995143.264 4949696.554 4713886.388 4573272.325 4958918.511 4276346.329 3386692.656 3716128.074 3223667.113 3605957.824 5646447.396 4316175.754 4534638.98 5553125.15 6497274.453 4265791.978 4351933.574 4111897.263 4577781.732 3035768.068 3454168.587 4256796.326 4045774.989 3463406.872 4448151.47 4075195.49 3069405.601 3185307.916 12187372.6 13509206.76 15476335.69 13855239.8 10242932.98 11346747.61 3392114.896 3697629.46 3854387.561 3117592.433 5716570.483 4396264.701 4310495.076 4447493.233 4445483.1 4726230.446 4530656.421 3727185.852 4180693.53 4740851.145 3123882.261 3187624.117 3538053.77 3556190.118 4661384.546 3117562.913 3497976.824 4170227.501 4948913.835 3567524.38 3657586.896 3592870.883 4314120.471 7610956.518 4282216.029 3862905.97 10708141.49 3481112.263 3343824.117 3612328.335 3692636.773 3621020.39 4381388.742 3865375.572 4014099.043 12786950.83 13439058.5 14570646.18 3896049.901 - - - - - 340.7808 57.1 4 340.9172_70.8 0 0 1414526.437 1288243.124 1389428.205 1645193.884 0 0 0 0 1205897.101 0 0 0 0 320395.0289 0 0 1673881.093 0 0 0 0 0 2832070.995 1893037.601 0 0 0 0 0 0 1707657.384 0 0 0 0 0 0 0 0 0 0 0 3245868.071 3322410.478 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1521290.199 0 0 0 0 0 0 0 0 1623035.293 0 0 0 0 0 0 0 0 1807167.069 0 0 0 0 0 0 0 0 608264.6958 0 0 2081890.581 0 0 0 0 1288687.646 0 1325247.45 1972577.939 0 0 0 0 0 333564.6889 0 0 0 0 0 1785483.42 0 784066.0179 0 728981.0677 1553746.588 406612.4915 685761.4476 0 541950.6077 0 0 2657783.321 2265006.544 0 2424397.498 2409640.1 0 0 0 0 0 0 0 0 1197815.724 0 0 0 1026563.556 1056109.339 0 0 0 1073485.946 3026462.029 0 3388277.367 0 0 799082.5991 1448612.548 0 0 1264042.571 1249229.963 1116366.687 0 779274.2331 1747009.431 2975658.438 561966.2259 591425.5796 0 1482832.968 0 274921.162 0 1640435.15 1194499.812 2491345.039 2235200.195 463740.6236 0 0 0 - - - - - 340.9172 70.8 4 340.9315_12.1 0 0 0 0 0 0 0 0 0 0 0 153071.7363 0 0 0 0 0 0 0 0 0 0 166760.7345 0 0 0 0 0 0 0 0 34476.81004 0 0 0 0 0 0 0 0 0 214805.0146 160099.5934 0 0 0 0 0 0 0 0 0 0 0 216475.5347 234941.9008 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155762.9523 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104335.2758 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106189.3995 0 0 0 0 0 64592.48879 0 0 0 0 0 0 0 0 0 0 - - - - - 340.9315 12.1 4 340.9315_64.2 0 0 0 0 0 0 1550862.979 0 0 0 0 0 0 4489151.304 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3289872.752 2136391.884 3892481.79 0 1764667.18 0 0 0 0 0 0 0 1028612.978 964294.1574 700021.2451 0 0 0 0 0 0 0 0 0 0 0 0 0 4002489.652 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2396857.577 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3914420.503 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3187175.433 0 0 0 0 0 0 0 0 0 0 0 3001644.364 0 0 0 0 0 4256044.338 0 0 0 0 0 0 0 1412447.181 1194384.106 - - - - - 340.9315 64.2 4 340.9435_49.6 0 0 0 0 0 0 0 1175153.69 0 825350.3404 2499172.971 1531670.474 0 0 0 0 1814005.396 1569612.442 1821780.181 0 0 0 1646211.573 788972.8712 0 920874.0654 0 0 0 0 2310247.669 728316.3425 1543576.251 3324504.278 0 0 0 947333.7981 0 2814335.457 0 2329835.729 1830604.946 3332668.489 1807838.517 1299591.03 0 0 0 0 0 0 1312795.346 1516765.844 1143659.501 0 0 0 0 767783.2136 0 0 0 0 0 0 0 0 960484.0708 4124510.912 0 5006697.959 0 0 0 2143753.569 2834781.545 0 0 0 0 0 0 0 0 0 0 0 0 1127799.508 871769.4697 2477454.058 1650853.076 1108156.404 0 0 0 0 0 0 0 1691819.186 2510686.797 1650771.39 0 0 0 0 0 1796040.839 2363462.102 1270990.532 1594885.888 1930473.615 823642.6039 546006.9157 1660236.545 0 0 1545912.508 0 0 0 0 6744872.36 2527651.916 0 665477.1468 0 3483712.487 1404403.329 1006017.978 1393415.752 0 2644031.001 610176.572 0 0 688067.582 0 1203743.277 1039014.665 0 0 0 0 0 0 573121.1876 661931.5384 1416294.067 0 0 0 1498498.78 1147976.502 0 753570.2375 1403495.622 709040.7157 1856316.464 4893927.932 1261453.099 0 0 1485299.585 1063569.791 0 0 1829257.793 5715813.769 0 0 3409274.921 2278220.52 0 3921822.017 684217.6158 0 2073497.981 1041851.799 1651410.781 1374199.959 1742090.236 1927396.613 1320036.076 1077189.278 0 0 0 0 C06636;C14714;C18574 TDE;DDD;11-Dichloro-22-bis(4-chlorophenyl)ethane;Dichlorodiphenyldichloroethane;2-(m-Chlorophenyl)-2-(p-chlorophenyl)-11-dichloroethane;mp-DDD;Dithianon M+Na;M+Na;M+2Na-H Multiple NA;NA;InChIKey=PYZSVQVRHDXQSL-UHFFFAOYSA-N 340.9435 49.6 4;4;4 340.9514_61.3 0 0 0 0 0 0 0 1186804.571 0 1995610.04 2704125.603 3519867.549 0 0 1238556.762 3202395.352 0 557839.2765 2116332.345 2558879.575 0 3502978.754 0 1446254.755 0 0 0 0 1686612.593 0 0 1758597.585 2016551.342 0 0 0 0 1494665.142 0 945266.0822 1255751.559 0 4004120.772 0 700365.9673 0 0 0 0 0 0 0 0 0 1285909.663 0 1217751.333 1082137.984 870848.9498 3379080.912 1830334.9 0 0 0 883226.4005 0 1256182.494 1029504.8 1050186.186 0 93167.78921 0 0 0 747586.2128 3490483.703 0 0 2693139.421 0 1898212.456 0 0 1731966.075 0 2240354.758 0 1711223.901 0 2201400.128 235019.8708 1932509.542 0 0 0 0 0 0 0 0 721293.6557 602461.9818 2197975.113 0 1552858.251 0 0 0 0 3628491.423 0 2109361.639 1048636.799 2174237.567 1269013.587 1229120.32 0 0 1749420.576 1495424.284 0 0 2117981.53 0 6594054.953 2551388.272 0 1276990.985 0 2116303.325 1573544.544 1263878.354 1718251.273 1418922.421 2292381.226 1572933.603 1439866.779 1756029.478 2727346.559 1042947.605 1016131.336 1715861.821 0 0 0 0 0 0 1013041.833 619644.5029 2066612.751 372860.9923 0 2009196.213 570613.5444 1352923.782 0 2803817.965 949200.223 1672656.581 2084409.152 4892206.342 0 0 0 1853963.788 1590227.759 801038.8747 508382.2001 1277275.722 3712808.676 670080.2924 1067391.432 2970108.558 1937686.024 1442705.385 2444420.217 1689242.866 0 2051429.891 2340305.963 1730130.76 0 2621539.819 2201322.938 1665067.611 1640446.69 0 0 0 1684511.007 - - - - - 340.9514 61.3 4 340.9637_59.5 23550810.99 39783486.4 36080044 35394827.37 36313570.72 41386261.38 23009276.58 21301230.34 19163127.99 15537066.45 28032807.55 15101755.41 18929017.1 16041847.53 22087622.23 19488773.9 26994321.68 30299366.62 19672663.17 17162185.03 16983919.49 23925056.37 39337138.17 25311329.2 32228255.87 35850691.06 22008461.1 14520810.51 18885088.84 26280023.66 18672617.74 23218264.05 21383067.87 23144440.32 23649085.94 14765588.52 9994402.799 26661761.92 24077067.76 27429643.83 26061776.29 28570098.95 18784776.78 20361759.56 34270015.68 29345166.91 39241262.28 39670451.75 34098177.25 30333500.36 47874608.82 49143070.31 35397935.99 32816554.51 22525898.98 22516142.31 23067471.03 24121411.09 24027990.47 15746723.24 24170767.99 23765844.18 25611796.9 20052775.03 24334235.85 25095200.89 19590996.94 23388956.89 19433753.79 20892592.03 26188730.74 24816607.2 32928664 30153394.24 20335940.7 20546189.97 26170442.82 18617077.53 19401567.63 21947286.54 20069692.94 23081511 18085137.76 20858333.17 22832077.42 17160313.88 22345133.62 20571230.56 25257437.62 21731608.29 24446858.35 24086905.11 27790727.99 27409884.99 53135779.58 54740047.03 29020609.56 29913629.16 48633089.72 47771530.13 32107483.9 33452435.34 16806940.56 23187908.69 20709715.82 25735367.26 18949993.48 24741703.18 14747819.49 9954032.962 31267205.59 19196521.34 22892763.9 17801407.04 21187176.53 23755914.46 22796150.97 22254033.69 22803432.41 20612857.73 35515202.6 33464919.51 18650855.03 24547344.51 24554441.6 20137992.11 24778463 26742115.22 18868814.69 19324957.11 20680227.14 24041680.12 20688234.09 20800007.67 17075534.73 22568279.39 18885060.23 24790900.85 20171902.03 30553351.27 30523574.96 29715918.03 45853993.06 52506657.18 30624975.26 31595378.4 41686756.43 40849368.15 31546001.48 32892057.17 26726405.78 20332216.95 28856990.68 21735603.5 20353544.55 23591065.7 26668656.74 24955539.47 26681696.31 14431563.35 20407567.18 17408406.35 15267418.51 28615469.16 17596671.23 24837793.19 22286667.53 33486822.13 31678430.3 22136742.21 27677099.43 24201262.59 32736192.13 14136226.28 20071574.26 19764858.89 27092070.96 25389838.31 27157398.67 18298230.93 19033703.01 22429552.49 28197317.9 18322800.4 15830558.76 27954025.85 27438518.87 43274492.67 42580856.6 35443844.7 17456875.41 C03444 p-Chloromercuribenzoate;p-Chloromercuribenzoic acid;PCMB M+H-H2O Unique NA 340.9637 59.5 4 341.0137_49.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1718518.204 0 0 0 0 0 0 0 16352502.36 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22104558.05 0 0 1452339.41 0 0 0 0 0 0 0 0 0 0 17043015.83 0 0 0 0 0 0 0 1741940.532 1650036.632 0 46020282.99 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20039148.05 19649006.23 19517325.24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27155113.21 71762.46828 0 0 45291934.36 0 0 0 0 1979247.659 2013275.41 25884896.13 0 0 0 0 0 0 0 28078862.19 0 0 0 0 0 0 0 0 2176394.353 2341131.772 0 0 2042487.716 0 0 0 0 0 0 0 0 0 23887891.94 0 0 0 3024871.832 3204060.819 0 0 0 0 C03779 Bis(4-nitrophenyl)phosphate;Bis-4-nitrophenyl phosphate M+H Unique NA 341.0137 49.7 3 341.016_197.2 0 0 0 0 0 1619264.906 0 0 2035205.217 0 0 0 0 0 0 2295741.749 0 0 0 572684.977 3017973.434 2619402.959 0 1900566.822 1832498.648 2622893.151 2756836.966 0 3224083.097 2249747.309 1806208.699 2912034.792 2459510.354 0 0 612773.7606 2486442.686 0 0 1698975.228 0 0 3752975.763 3032771.847 5977872.126 0 0 0 0 0 0 0 0 0 0 0 0 1210209.006 1821549.152 0 0 0 1270077.194 0 1495693.324 0 450566.6664 0 4034716.006 838484.8606 1111550.975 956829.2512 0 0 0 5355786.271 1739241.261 0 0 2774997.461 0 932565.8405 2840158.615 2070623.535 1891755.634 0 2122580.757 0 2456993.652 3240299.404 2308119.45 2440423.205 4921663.536 6230714.719 0 2792188.983 0 0 0 0 840671.2111 916408.3516 708385.9931 0 1921761.505 1332990.793 838577.1093 0 1363810.549 5562705.466 4004197.669 2359713.983 3135924.976 3220519.453 2508033.982 3069932.677 1876540.753 2564907.564 2054091.762 2012357.211 1662817.784 1602457.085 2434293.383 1976487.854 2585203.985 4204383.787 2723534.097 4631191.845 4145511.983 4849139.66 5123778.152 3625801.287 4709650.127 2753468.333 4256703.965 3626196.717 2630255.266 2291172.913 3508087.909 3679603.642 4813858.411 3960684.443 0 550384.6673 0 0 0 0 1561222.277 1116183.478 1655389.973 0 2081738.854 0 3338016.626 3157800.804 2820770.055 2232651.18 2656954.507 3000149.612 2784340.133 2007754.175 0 0 841422.1741 3104530.672 2807428.902 1648009.937 1567308.696 2799150.827 3582233.442 4274207.609 3340556.497 3360977.211 2765664.249 2622866.73 3759321.978 3765143.758 1503269.611 3570617.322 3253973.331 2770214.465 2798776.3 8205486.295 4420575.107 5170931.977 4737869.917 0 0 682194.433 1084083.616 C03779 Bis(4-nitrophenyl)phosphate;Bis-4-nitrophenyl phosphate M+H Unique NA 341.016 197.2 3 341.051_110 0 0 0 0 0 1526907.324 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1606621.11 1571119.437 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 835629.8019 1486358.865 0 2360703.167 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1651667.756 0 0 1987958.039 1840230.897 0 0 0 0 0 0 0 527968.0414 0 0 0 0 0 0 0 2895969.083 0 0 2163318.181 0 0 1029047.728 0 0 0 0 0 0 762994.2507 0 0 1431482.963 0 1506335.86 3044630.877 1801376.284 2425452 797808.3911 1589443.008 0 2321460.059 818474.0961 727197.974 872371.7913 1266028.81 1514652.317 1826275.07 1714354.947 0 0 0 0 0 0 0 0 1232000.992 0 0 0 831684.6086 1831819.121 860482.1597 1415903.977 0 1293620.496 2498468.596 2769470.774 0 1357985.313 0 1631634.009 0 0 188870.1792 2404443.222 2452901.571 1383161.477 0 1124840.947 2462089.202 3035916.599 1880800.536 1104824.701 3276675.738 1398324.291 1371920.786 855484.9807 619682.9456 656325.7892 1386475.332 1333381.872 1125560.555 0 0 0 0 C01424;C06837;C11718;C12393;C19403 Gallate;Gallic acid;345-Trihydroxybenzoic acid;345-Trihydroxybenzoate;Pyrogallol-5-carboxylic acid;Azathioprine;L791456;Etoricoxib;Prekinamycin;33-Dimethoxybenzidine-44-diisocyanate 2M+H;M+ACN+Na;M+H-H2O;M+Na;M+2Na-H Multiple InChIKey=LNTHITQWFMADLM-UHFFFAOYSA-N;InChIKey=LMEKQMALGUDUQG-UHFFFAOYSA-N;InChIKey=MNJVRJDLRVPLFE-UHFFFAOYSA-N;NA;NA 341.051 110 4;4;4;4;4 341.1346_41.9 3130860.551 46606255.28 0 2038596.641 2548677.484 1967017.114 1131394.308 0 0 0 1447706.415 0 2766851.023 0 953011.4341 0 0 950917.2995 0 0 1624185.001 1327777.025 0 0 0 0 0 1308537.604 0 0 0 0 947319.0162 0 0 0 1491110.73 0 0 0 0 0 0 0 0 0 1842237.965 1410084.113 43984451.23 40257072.04 3776773.735 1213413.928 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3368243.761 0 0 0 0 0 0 0 0 0 2040797.053 31670254.98 35035580.42 0 0 0 0 0 0 0 0 0 0 0 0 4596939.803 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3540263.596 0 0 0 0 0 0 0 0 0 0 1457980.806 30822473.85 28771225.2 755942.583 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4164643.217 24717093.17 0 C09674;C09981;C16352 Graphinone;Ovalicin;Zearalenone;7-Methylxanthosine M+2Na-H;M+Na;M+ACN+H Multiple InChIKey=NESRXFGQJARQNM-UHFFFAOYNA-N;InChIKey=MBMQEIFVQACCCH-XVNBXDOJNA-N;NA 341.1346 41.9 4;4;4 341.1567_12 0 0 4138014.147 0 1867921.629 43191.52477 0 530787.6789 0 0 0 74225.72666 0 0 736657.3305 0 0 0 69861.12124 0 957567.9372 0 137407.4461 0 43692.88255 55089.79554 0 466495.7467 0 44732.39095 0 0 0 0 0 0 0 0 0 0 0 0 0 0 47045.90666 28577.23354 0 0 0 0 129723.6741 99592.64353 98803.45526 150370.849 0 0 0 0 1196689.655 0 63091.94737 0 0 0 0 0 699637.6047 0 1191767.13 0 0 0 155706.7863 144685.3436 0 0 0 0 0 0 0 0 0 0 0 0 0 0 455564.434 0 155289.8269 0 113141.2621 192743.2635 108294.4048 736678.2199 0 0 172136.8777 118299.2561 174504.4191 0 0 0 140120.4194 0 388990.8026 0 0 0 0 0 0 0 0 0 0 0 0 0 164096.4038 191556.1234 0 0 114445.0233 0 0 68491.27351 0 3334378.037 0 0 0 0 739832.0585 0 0 0 186018.9324 0 179093.1833 85298.81966 1190318.367 97416.5301 0 0 218832.5554 190078.457 0 267495.7267 4287647.389 0 0 0 0 0 0 0 0 0 0 0 0 238289.0227 0 0 0 161755.6582 229162.637 0 117726.4677 0 0 0 0 158534.452 0 0 146533.1345 187944.062 149255.9368 183957.0304 0 0 0 160300.072 200896.389 628918.3593 131039.0076 0 0 C17971 Fortimicin FU-10 M+H Unique NA 341.1567 12 3 341.182_35.5 0 631685.0744 0 0 0 0 0 0 2408651.267 1252278.736 0 0 0 0 0 1238378.534 0 0 0 2875362.777 0 0 0 0 0 0 865633.1892 0 1023308.312 0 810259.2575 1103513.784 2237251.471 493305.7696 0 0 2303686.298 2277147.831 0 1041477.125 0 0 0 2137782.222 0 0 0 0 0 0 0 0 0 0 1090828.145 0 0 0 0 1446480.215 0 1255445.112 1609048.643 0 410839.006 2272911.419 0 1629644.125 0 753006.1285 0 550909.9725 0 0 1196731.143 0 0 1867293.286 593789.0428 1065574.208 1678623.056 1817202.879 1072744.428 1316055.423 0 550380.7609 4662670.12 1868245.933 0 0 0 916569.3145 0 0 0 0 0 977577.2002 0 0 0 0 831944.5288 789316.0566 0 688573.5908 0 0 1479962.023 6996184.751 0 761292.8094 892541.0975 786361.9161 0 804560.5762 1071136.582 816869.5804 896845.8719 1042609.841 0 0 0 1108193.767 0 0 0 0 1829410.13 0 1220162.928 939460.8357 0 896128.1878 0 1146165.53 0 1455516.759 0 1025489.191 0 0 0 0 0 0 0 0 0 0 0 2205886.666 0 2906621.494 0 1245271.846 1144170.408 443372.3425 758277.6412 1255419.643 0 826671.3752 0 0 854175.1556 433272.9427 0 0 0 2505148.252 0 0 188967.9398 1648781.294 0 0 1618014.615 0 0 0 0 0 689542.5499 1636055.573 1045608.178 0 0 0 0 0 0 C18955 Promacyl M+ACN+Na Unique NA 341.182 35.5 4 341.1871_30.9 0 0 0 0 0 0 148866900 274549949.9 212664015.1 95561128.65 85118631.48 0 107887881.2 52001163.54 102123944.9 38799514.39 42880334.71 103099416 61573786.44 178146275.3 0 14356591.29 20995172.37 69881682.61 0 0 55171025.94 0 70104875.49 14638339.84 40217148.21 167092415.8 145085939.8 196869329 53274932.09 45131226.74 249375927.5 142946763.2 131476994.6 125957458.8 150993239.8 56219659.48 138255497.4 200879489.3 0 0 0 0 0 0 0 0 0 0 93403438.49 0 0 14070902.84 16742762.35 91202593.15 9186224.565 199750461 82226005.65 24278952.14 131556169.8 123559591 224550013.4 80207743.4 0 100043123.5 58048580.73 218773814.4 0 0 97481399.95 117963552.8 30280332.81 164545782.7 28946186.3 69376700.64 78528631.08 137506923.2 100875319.7 98848445.61 257011509.7 44361192.33 219011301.5 117122464.3 231921966.1 196974693.5 118281293.2 32113623.13 0 0 0 0 0 0 0 0 7149336.893 7085300.178 51003779.11 227556140.2 115029394.1 139180902.6 85314291.63 89054301.05 197067265.4 272770264.4 7256846.421 79228070.05 84009834.26 42835760.86 19276079.42 110775512.7 152832749.7 49396450.47 76349250.01 137930800.9 7151765.742 7254647.123 286160761.3 277702554.9 7745334.743 16094608.57 25244384.9 160996969.4 162975872.8 8238416.868 101029817.8 65332558.45 37562130.47 141149388.6 176654629 100791119.6 51414865.48 113704993.8 8413699.569 79966543.21 7061688.724 7107895.444 0 0 7093555.057 0 0 0 10187083.83 9957146.171 86248658.91 244308470.8 96560758.11 286759868.3 49684208.97 184836899.3 89270271.13 59867270.83 78904526.93 133540296 123409369.8 89688940.44 0 101397442.2 117198873.2 33934366.85 11918769.71 10451181.14 10182344.32 200520267.8 0 18630689.76 52687965.18 126831742.3 12453426.4 88291467.5 140620880.1 0 10924000.53 11789069.31 10355702.85 10442839.92 66930032.86 268176540.9 134290780 9722869.08 9920132.04 0 0 0 11352186.89 C07344 3-Hydroxyquinine M+H Unique InChIKey=BSRUJCFCZKMFMB-ZNYHDOEXSA-N 341.1871 30.9 2 341.2658_15.2 0 0 0 0 864268.7185 0 0 0 361933.4621 0 0 0 0 0 0 0 0 0 0 0 0 196334.0421 1868886.244 0 171887.8479 257782.7871 85320.55913 450938.3983 0 0 1478104.861 0 992030.8552 450736.4653 0 0 188044.3928 255473.2967 0 175520.7412 100136.9684 0 240917.0046 0 153745.3111 0 6441371.379 5536403.31 6318221.124 13879472.57 7379834.663 6917949.938 570598.3347 182747.3812 70273.72171 0 968996.4033 0 0 831264.1914 0 201227.148 0 0 0 0 0 0 1928662.915 0 0 149629.5195 0 160244.5759 0 0 0 0 0 126183.3527 1726889.429 174708.4111 1113049.294 674195.128 176988.4267 137711.0691 616807.7013 962476.8751 105574.8038 717187.798 164612.1538 0 0 175177.036 2035057.244 3941519.217 17126151.01 11951708.44 8317587.264 8230059.384 0 239020.9967 962207.6418 365105.9306 322195.5172 1277468.803 287830.4364 949944.4354 340891.1111 0 0 0 0 0 2339691.06 280726.7817 1427965.538 517312.8879 317220.4617 395428.4991 319704.2622 258082.9735 324108.1257 735136.6834 299098.8553 269825.4912 332215.8859 763461.85 340936.9556 0 502225.5883 1321333.004 1599759.82 1001823.963 219359.3147 343552.8851 456869.2054 525622.6619 1019587.759 234045.5684 369320.8254 327483.8433 4790148.38 5130958.322 18019066.19 0 12486767.25 0 0 224065.6292 0 0 51248.60438 36142.07718 908299.5837 0 0 0 0 0 0 2765587.631 0 0 0 0 0 0 0 0 0 0 0 2009082.754 0 1340869.525 0 0 0 3305351.98 206692.7869 1553837.342 0 45037.65787 1612116.416 0 0 9411731.042 12313321.62 0 4339976.053 C07861;C20692;C20695 Tridihexethyl;9-cis-10-Apo-beta-carotenal;all-trans-10-Apo-beta-carotenal M+Na;M+H-2H2O;M+H-2H2O Multiple InChIKey=NPRHVSBSZMAEIN-UHFFFAOYSA-N;NA;NA 341.2658 15.2 4;4;4 341.2868_14.5 0 15188478.36 5087151.756 5511031.384 0 0 1106813.108 287486.9835 0 577983.8623 568847.8405 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1713498.933 5937859.06 3579052.365 3157869.405 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 91459.2934 0 0 0 0 0 0 0 0 0 1691259.078 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 423401.3444 0 0 0 0 0 0 0 0 518111.8912 0 0 0 0 0 0 0 0 0 0 0 0 1132059.05 0 0 0 0 0 0 0 0 0 0 357798.0869 0 0 0 0 385053.1064 505388.0769 0 0 407310.2616 524830.1086 C03990;C17658;C19660 Lithocholic acid;Lithocholate;3alpha-Hydroxy-5beta-cholanate;3alpha-Hydroxy-5beta-cholanic acid;Isolithocholate;Isolithocholic acid;beta-Lithocholic acid;beta-Lithocholanic acid;3-Epilithocholic acid;3beta-Hydroxy-5beta-cholan-24-oic acid;3beta-Hydroxy-5beta-cholan-24-oic acid;Bufanolide M+H-2H2O;M+H-2H2O;M+H-H2O Multiple InChIKey=SMEROWZSTRWXGI-YPLGJCPNSA-N;InChIKey=SMEROWZSTRWXGI-WFVDQZAMSA-N;NA 341.2868 14.5 4;4;4 341.3048_26.3 758482661.8 552128424 411048121 418872119.8 520473235.6 512747769 1022132360 1143539049 1108877480 1169357726 976498230.7 1067206596 876923801.8 965403572.1 1262372719 1094243243 1148020006 1141333258 1036703500 1285442988 1061353038 1009195607 1223308025 1082781257 494535601.7 498664170.7 1067908122 1009623877 1060793595 745961216.9 1198726738 1230311020 1298872359 1171370758 1051227378 621613844.7 1081727096 557952598.6 1249216056 1136967945 1098639323 732434900.4 928191956.8 724758394.7 448007568.6 471166465.8 413018493.2 398926017.3 650471454.2 610084269.7 307296602.5 287236466.8 438738647.1 515029178.9 388554456 1039011356 1029286444 1038079766 1054748108 961256745.9 1138937865 901639001.1 896215945.2 1039816273 894077952.2 1124009531 1009334459 1191825131 1081757381 1196346697 1095849259 1077980078 545022597.5 492938421.6 1155790790 1238030252 1077601755 894536269.7 1028601680 935951721.3 1198148968 1125443977 957846625 1061967595 1097160360 1146681732 1138282443 1086532788 873925430.6 1191307965 1226740897 1097055515 538337166.5 474866751 314458194.7 309420861.9 707040621.2 756257972.2 330060002.7 335115194.6 407339525.1 434673945.8 1029273816 1034390540 1185600156 1198506748 1012269558 1017289806 954154695 1205334391 854000210.7 952831270.8 932668061.5 944301237.5 953747085.6 983355475.2 1147975851 1000490224 967606749.9 1155983190 481725295.7 469129172.9 1206659859 1100826766 1131811096 1037828120 1055448008 1031766002 1115022712 1151186763 1120614371 1149355279 986400257.6 1024202092 1181426891 990079116.6 1067979672 1176689055 1136694481 957816640.9 407273054.5 345069261.4 281474030.5 264019058.4 814628955.3 566893799.1 320670141.5 350584584.2 514108078.4 541800785.8 1043894137 1226485084 1108103196 1026165388 1177645298 1153211117 833648162.5 770085524.8 1058615418 1131190589 1031461297 976071116.9 1036244455 816027976.8 976762128.9 1026477703 1121235482 562615703.2 517633334.9 1109729170 1001300806 839281318.8 1062025345 984431890.6 843667988.8 1189302301 1009861843 981674458 703670086 1106535922 1098791745 1126561251 1151101782 1316431695 1043002968 427190440.8 494060905.8 343138568.6 352745563.4 643733214.4 1031804389 C19427 Glycidyl stearate M+H Unique NA 341.3048 26.3 2 341.4194_26.2 1121344.607 0 0 0 522709.0381 0 1912644.508 2530769.779 2432864.991 2618355.576 1919620.996 2072210.578 1198048.918 1951698.018 2989768.672 2260078.884 2178009.7 2280563.009 1273173.373 2657544.239 2028463.73 1317964.753 2728670.183 1849336.324 440836.7625 341047.5822 1944584.612 2601891.841 1698452.224 0 1998483.184 2408992.488 2529427.414 1964210.527 2342883.475 0 2256281.162 0 2942754.486 1701967.639 1939794.584 0 1894051.834 0 265047.6248 287406.2619 0 0 0 0 0 0 0 709268.8949 0 2884964.867 3842847.421 2859306.67 4063121.861 2247442.899 3795192.011 2432801.019 2213583.197 3494112.739 2186102.823 3484576.766 1928867.801 3033134.94 2709901.92 3426913.817 0 1190835.084 0 0 3330798.793 2554649.574 1286712.858 0 1324224.251 0 2799168.496 1078356.673 1743686.762 1676478.545 2103479.729 2734574.919 1277754.6 1567900.814 0 2199424.521 3692264.738 625198.333 89104.31665 0 0 0 4890298.373 1355341.602 0 0 1117833.256 1129970.733 1885597.5 1782694.748 2620487.811 2505828.334 1943657.206 2772038.299 1832395.925 1905728.716 1328413.738 1649351.634 3316176.853 1974922.403 1944041.563 1820718.491 2185425.654 1757788.038 1570520.203 2372761.967 1199549.806 1206177.831 2187748.268 1907422.665 2343222.9 1438200.152 2252635.258 1571796.328 1814157.4 1904131.564 2199495.468 2200156.057 2850042.064 8967456.544 2112247.841 1812660.65 2139489.78 2097117.892 2156084.556 2008002.029 1018369.632 985001.6735 0 0 1027501.766 0 0 0 1038232.185 1083887.475 2083416.332 1721961.29 1929053.86 1795665.172 2235980.691 1937179.462 8912893.091 986501.8909 2230659.765 1830503.22 2188157.468 1930463.416 1777294.567 7524901.103 0 1584687.646 1135536.064 899843.8581 992106.9404 1835536.031 1593240.507 6603958.737 1909512.056 1420489.922 1058464.484 3399448.337 1512462.431 726145.3787 1837667.412 1618172.349 1070980.012 1765075.448 1977120.661 1996100.671 1659627.845 763864.2775 855640.2045 0 0 0 1828103.382 - - - - - 341.4194 26.2 4 341.8166_45.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 956324.4866 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 778908.1131 1497194.903 672757.8149 1601886.577 985046.3097 0 4262035.594 0 910901.5141 778888.7368 609838.588 1152725.215 1158880.907 1588338.092 1074637.72 1546551.671 2542028.515 1004826.503 1434586.628 1984411.45 797337.1835 1034072.749 0 1339817.654 1030266.057 1173773.435 1404328.343 1257271.754 2155250.551 3508682.409 2272220.82 982285.5635 2939098.633 0 2317212.71 1805659.006 0 0 1156356.03 1825242.455 860654.7418 1546562.104 0 0 0 0 0 0 0 835738.5935 1313321.889 1393114.149 0 1457125.283 0 950578.7118 1201794.559 0 0 1258371.968 825391.0254 0 655570.5248 1514009.322 1865218.196 989887.3796 1274730.298 2944424.281 626823.74 0 2992295.44 0 0 0 983705.9738 1690287.242 2445906.357 0 3110712.394 4617168.714 525879.4293 1946662.964 2117520.693 0 561061.8758 0 0 0 0 0 0 0 0 0 0 0 897846.5524 1238894.664 1624730.266 2035170.785 2400184.562 2773300.575 841140.8403 0 0 361815.049 1524334.832 1609376.321 0 0 0 0 0 1576780.86 1200142.01 0 1840593.498 2803835.685 1175292.743 0 651612.8572 2236899.474 913439.2452 0 643261.5718 2002020.114 2982180.124 0 876244.8669 0 2504545.989 1415126.16 1617609.768 560039.6972 0 0 0 0 0 - - - - - 341.8166 45.4 4 341.8987_68.9 3022795.986 1340075.662 1034044.964 4366258.144 512387.1508 535600.2141 69414.2384 0 0 0 0 210653.7724 1900933.492 134349.9335 182421.7112 270156.548 94956.24915 0 0 0 0 0 418433.1019 0 495668.3084 440060.9034 313242.0752 253478.9041 201908.0713 4064786.746 89882.14387 173158.3879 56095.50432 294956.2815 347401.614 0 345919.5245 231622.222 231331.7198 222947.2978 302645.2588 450478.4888 94244.78283 0 327050.6137 549701.3675 1837655.42 3683281.108 651897.2283 1179955.156 2085435.653 2525267.638 136672.3813 824649.3418 0 0 0 0 0 672275.3012 170110.7775 0 685117.8104 684706.446 885283.8994 523697.3605 0 200803.5366 253073.283 0 0 3341729.832 125288.0908 267629.0088 0 0 0 0 0 0 0 1481584.325 147202.2686 95934.47134 268263.2959 3494081.42 231642.6389 0 0 112854.9413 4573160.117 0 390071.2745 485803.719 739895.4365 1783406.747 1383360.84 885647.9929 2709726.762 2292456.562 92900.36452 63853.10789 0 0 0 0 24405.01091 0 0 0 847675.9558 0 0 5176440.622 0 0 2696686.286 0 0 0 109395.2712 275961.4125 0 361556.1982 0 0 0 0 227603.9716 1372457.385 0 182826.9563 445838.0499 1527685.651 0 0 0 0 0 0 421972.4394 425031.3628 1090752.731 1900042.41 938983.9027 515702.6072 638853.603 1483952.526 323151.6667 305001.2362 0 0 0 328105.4693 300603.5627 0 390307.4432 363779.5696 337085.6547 0 336949.2331 318965.7932 0 0 7296357.812 0 728135.9721 445893.3029 329539.2725 847253.0853 2930746.367 0 0 0 302681.5947 0 1241257.685 1893409.504 400059.45 0 0 0 0 0 447492.3878 382328.2524 392930.7818 888833.7558 1310279.408 546152.4351 956679.0451 - - - - - 341.8987 68.9 4 341.9331_282.3 0 0 0 0 268072.9839 716583.4708 578565.2136 669029.8181 403988.2911 900748.0917 1054112.025 1111298.031 897434.8731 1025640.942 427123.8537 1199399.743 809975.5074 899971.3764 1387357.549 766971.1874 1064192.275 1279045 430290.5249 550632.1482 1563917.125 1470604.925 792941.355 1232278.347 926837.6083 1010204.063 824451.6411 575719.7832 1075308.776 1056486.555 1433847.616 1154674.741 938256.6771 734571.0616 813501.3079 671780.5271 724043.1857 829020.4594 1540066.822 1520829.45 1819314.662 1635429.334 353223.5835 0 0 453867.5442 1076758.316 648222.2067 902971.2151 443759.9508 730821.2241 471713.8956 924618.3813 1090102.475 1026494.98 645111.5295 0 0 1405371.53 0 692639.605 440373.331 845865.8881 1038130.655 606654.3423 1026482.241 433445.7282 1210868.874 0 0 762240.0943 1442684.295 753529.8234 451045.361 936755.7361 935915.3568 798370.4087 596302.091 1670161.441 897919.1981 1104808.363 1130795.303 1314413.867 754972.2934 887288.0068 1049622.832 871863.319 1214138.598 1752840.45 1571363.111 942511.7534 567310.3172 76647.77398 0 534630.0137 482408.7252 596240.4243 669950.0988 1049101.202 773698.9283 0 990791.2111 398011.1731 1008863.852 852942.415 569817.3063 1294192.714 754882.9609 992177.6281 1298879.371 975853.906 739828.8935 869773.0649 1027043.196 1229165.121 159791.0303 421711.0361 441066.8045 684089.4686 728384.7558 642843.2929 1376357.412 646515.0166 624611.8552 1574009.319 1097253.236 1410210.921 796649.3573 1299695.988 732706.0369 0 1068464.695 789774.0366 999151.7476 1552291.54 961676.813 1600690.032 1405989.875 925528.2976 681402.1404 0 0 464134.3766 682337.2207 342312.6905 241590.6451 1276414.522 581011.471 627606.0259 573112.9296 676989.0074 711242.4552 927482.1233 902718.057 916194.9069 1022971.458 1486428.341 1347675.284 786481.2276 526846.5105 1007683.313 1133147.961 770228.3198 651362.7662 438097.7837 794117.4786 1532831.544 1079887.739 816567.1325 1367368.525 1543141.265 1284954.419 1501637.907 1243913.072 448943.3628 1337306.266 911740.6999 1076839.568 813777.9783 1225813.218 820174.0797 1428073.646 1244984.06 689883.7982 712235.9573 0 427524.1353 C07041;C18897 Hydrochlorothiazide;Tecnazene;2356-Tetrachloro-1-nitrobenzene M+2Na-H;M+2ACN+H Multiple InChIKey=JZUFKLXOESDKRF-UHFFFAOYSA-N;InChIKey=XQTLDIFVVHJORV-UHFFFAOYSA-N 341.9331 282.3 4;4 341.949_72.1 0 444440.8573 221479.1747 237606.1868 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225857.7956 277610.5756 420889.1299 439974.6471 0 406751.042 0 0 0 0 0 0 4847622.482 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359295.8154 388642.3404 463740.4674 669892.8332 394159.2298 441805.0456 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 632227.6589 332213.3339 740196.2813 466728.6417 582849.0613 414312.9755 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 421071.891 327961.5568 619106.5094 658016.9244 - - - - - 341.949 72.1 4 341.9587_57.9 6285942.428 6111780.187 5419820.895 5461835.89 895091.1385 1863007.101 549384.6338 709567.6888 859771.2714 2096487.493 0 3190124.028 13961562.65 789944.4564 685601.9216 0 631113.9478 770325.9546 440306.7498 1675667.552 279603.4264 650575.3104 1678456.735 635862.6062 1000541.663 1428274.519 1178964.963 0 1077630.305 653951.1561 1050722.753 1018408.041 1511801.33 526107.4659 321601.1795 0 5004204.544 2328630.312 1685960.093 1348374.311 529156.1778 2504188.506 522990.0907 1012892.289 1999958.965 938206.2585 5991272.431 6345667.719 6506545.877 8544162.175 9246187.827 9755145.803 1938131.028 2036500.666 677200.6105 842097.4861 986561.7253 979200.2749 1102759.626 0 916047.9247 1036089.858 1198540.037 1129649.018 913800.0706 1039004.923 692584.1193 729588.2717 886207.1567 676146.9774 987242.9167 1032429.134 1908354.34 2236106.847 885207.5063 1073533.251 1052050.865 625765.9959 844456.8009 1361055.85 738213.4603 1069333.865 804165.1424 2983341.63 798299.284 7274212.378 738492.6945 987263.5 952078.0588 1876694.473 1280557.973 1010637.998 2231112.091 1850464.33 8798320.762 8623270.871 8035317.213 5444906.632 5730345.972 5879048.321 1796355.598 1150539.876 627119.3184 915491.5756 7289089.316 733270.1639 835690.2542 876955.376 537665.8707 0 7858865.814 769974.6644 1019866.67 807643.0578 887001.1974 919897.2758 769154.9704 746617.305 1459023.846 747244.4127 1358495.251 1087530.802 646985.5212 1740595.791 11101979.98 1812161.684 804625.1875 1229889.768 1660028.249 11234105.9 926856.7701 1435862.097 4036192.021 603133.0642 2113152.114 753936.6783 745955.2815 751372.437 676006.7829 917949.6951 1276040.887 2335580.867 5734966.939 5422437.699 5541786.95 7993583.983 7757552.066 8082751.811 1590432.607 1619721.889 1372817.162 935586.9438 1161828.858 833539.9573 1410129.211 1031249.851 1319366.131 960158.9133 849577.5921 391436.2352 350565.143 0 0 863364.2807 1661562.154 824439.2116 1081520.47 1271394.062 1171611.403 1190337.186 1677946.83 979847.2883 1398730.793 1043845.585 1306074.997 2084433.788 1192953.821 1892310.786 888326.9465 764790.5648 976014.9104 540355.3745 1047871.447 1141059.432 595520.1172 2042294.743 2599935.773 8643714.088 8133273.388 8936729.757 9390985.649 - - - - - 341.9587 57.9 4 342.0137_85.1 1753759.775 1603267.475 1384783.025 1719823.311 567131.7591 0 0 0 0 0 0 0 0 158069.9883 0 0 0 0 0 0 0 171789.7824 2866925.414 0 0 0 0 0 0 0 0 0 3871166.876 0 0 0 0 0 0 1220087.193 0 421673.1644 0 0 724426.1521 0 3159124.015 2105578.873 4306517.133 443625.213 3039693.323 4262641.461 616319.7583 359143.4515 320033.4552 333821.9414 194151.346 130015.9728 321082.6856 3731047.177 58946.1488 64128.90407 353128.2473 0 0 0 57215.30171 2541165.111 101251.4896 707167.9567 673457.4971 0 58752.13054 57128.07859 1447779.898 68880.64948 64146.98691 68763.85559 0 63688.74642 63159.66373 256988.5838 976765.6868 0 78026.31276 0 0 71241.41769 81362.27801 95133.1068 79441.88018 0 441246.362 146321.1651 1874137.147 3788330.642 1292674.639 2483323.341 2244923.959 2795441.229 370345.2223 517086.2223 528384.8648 118010.7627 822935.7106 229251.2953 140323.7781 874330.2521 216456.2293 158902.1866 0 0 269534.4917 0 0 413411.0938 134499.5744 175536.0657 134442.8768 221614.1395 114103.3261 0 0 1596886.955 116330.9521 0 136132.0719 205975.2041 1710471.833 0 0 171120.111 3457029.721 0 1044834.551 115387.2317 0 132861.6026 964323.8782 0 492395.0392 665272.0314 435934.8676 1507357.662 2591630.461 3648426.222 3693702.393 2697211.036 313713.3814 42336.00867 0 558482.2971 0 0 0 0 0 0 0 0 0 929145.7432 569651.6477 503695.8782 0 1268370.581 0 0 0 1065846.888 0 466367.3279 0 478384.3307 0 430204.8198 840028.237 0 0 0 1280624.521 201685.9183 1000884.48 486772.1588 0 0 401716.2512 1722306.481 3714542.001 5555158.75 253357.9442 C11453 2-C-Methyl-D-erythritol 24-cyclodiphosphate;3-Methyl-1234-tetrahydroxybutane-13-cyclic bisphosphate M+ACN+Na Unique NA 342.0137 85.1 4 342.0642_95.9 243626.778 0 0 0 264120.3618 245727.652 0 217513.9022 535840.0201 844360.3342 1385810.605 2853018.451 7171750.607 730948.7814 386063.9126 1224742.443 2231148.803 0 347277.3731 1362638.608 281694.9151 810886.9248 872539.5869 650571.9498 59288.87718 73505.13669 625283.8425 472851.4574 1380860.844 401875.6635 522073.6604 181456.6592 0 606766.9431 422627.6882 858623.1648 2145902.704 1970458.446 625318.6271 335703.5923 778313.3151 1248352.266 638123.0923 780614.2724 968147.7556 0 0 0 0 518290.7004 0 0 0 0 447265.6474 669133.2531 454688.1445 637344.3603 651106.5385 2265680.65 648770.4209 693023.9577 459002.9797 575875.3364 664331.6056 587054.4522 0 891129.5127 580924.9396 992450.9214 517559.4709 1178718.293 0 0 538201.2218 505769.5649 490834.0831 533325.0106 589049.8518 594150.765 581387.2343 649881.4196 495393.5882 1556326.4 486549.0734 8639207.811 505596.1728 514556.7036 436204.4432 606112.7993 645302.8312 544105.906 539528.8342 651012.7653 429434.9468 444977.6802 421708.7607 153600.6802 0 0 0 0 615139.1938 818523.4973 5638145.703 245224.1962 642332.6555 0 393362.2292 4988551.886 2311176.948 117004.9984 581050.3868 595207.6061 236279.0056 164880.3825 323003.1323 559136.4182 859516.2884 485539.0347 0 0 885351.4139 455552.7978 2185139.645 465918.8524 869383.7654 275437.0967 2375442.455 1095394.115 667103.5728 616906.4295 432256.2223 0 1865017.004 381313.2693 413000.5117 561140.1902 240065.0282 0 0 0 430612.397 558388.9631 151864.9142 0 0 0 0 0 570951.0684 1358019.626 0 1690762.224 381224.0007 724247.7986 0 2755532.281 256287.8332 2055443.262 1886346.879 1162536.445 0 123712.1974 0 0 882974.4793 0 0 612242.9551 521567.2811 3337440.337 0 242292.9499 1309836.349 1381824.203 325245.9935 649000.6003 3227081.569 950076.3702 3579279.519 1738880.269 1149763.052 229642.3933 1716945.313 0 0 0 0 1187523.22 0 C08469 Aristolochic acid;Aristolochic acid I M+H Unique NA 342.0642 95.9 3 342.1877_33.6 0 0 0 0 0 0 30678146.28 58012541.59 44810984.93 20316390.85 18976684.24 0 22406372.41 10898700.04 21092967.59 0 7228164.364 21627770.85 11617399.04 37002668.19 0 0 2524277.509 13537973.82 0 0 10901599.67 0 13989297.48 0 6726938.174 38633734.86 30241405.1 43243341.24 9759123.788 11801257.07 55139498.46 30970737.84 29158735.21 26535355.5 32661028.48 9208299.539 28648646.78 43355886.18 0 0 0 0 0 0 0 0 0 0 19659185.85 0 0 593658.8968 0 19093988 417888.1732 43141791.13 16189883.55 4621993.27 27227894.89 26268783.1 49540436.81 16464001.17 0 21287933.86 14036895.61 47595521.86 0 0 20742147.65 25083613.6 0 35003406.19 3114038.376 13053001.94 16066059.05 28446458.48 24388941.29 18929720.81 54155666.53 3641446.978 47750451.61 23672580.06 50789461.72 41949989.44 24015289.73 3046497.885 0 0 0 0 0 0 0 0 0 0 11585761.49 51627584.8 23991853.7 30232240.67 19199011.2 19219315.66 42979921.7 57049247.6 0 17812075.62 18379388.79 10308678.8 0 24421771.53 32678665.86 11458713.98 14726216.46 29301043.15 0 0 62654402.51 60508078.17 0 0 5848558.581 36719657.34 35326584.33 0 21302687.45 14336538.03 6007237.841 30731843.98 37910704.84 21728214.49 12115748.24 25067030.24 0 18522149.89 0 0 0 0 0 0 0 0 0 0 17281634.32 47251436.94 20957992.71 57251383.28 11151354.03 40453444.45 18596488.59 0 17154475.2 28957952.07 24553760.32 17197497.78 0 17863906.19 22340524.53 5541892.031 0 0 0 42594398.27 0 0 12592338.9 28538960.8 0 16063217.36 29739824.07 0 0 0 0 0 13878069.5 56192797.42 27193938.21 0 0 0 0 3768703.92 3194538.55 C16750;C16751 Acetylintermedine;Acetyllycopsamine M+H;M+H Multiple NA;NA 342.1877 33.6 2;2 342.2121_31.8 0 0 0 0 0 0 0 0 0 847160.7838 0 1408695.901 0 0 0 0 0 0 0 0 0 3433644.078 0 4818512.986 0 0 0 2924787.665 0 0 0 0 0 0 0 3900076.923 0 0 0 3351395.824 0 3545094.34 0 0 0 0 0 0 4947586.447 2433650.671 0 0 0 0 1600420.662 1380280.296 0 1985920.909 0 0 0 1372449.757 2386236.508 0 1730895.805 0 0 0 0 1700542.347 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2821977.636 2767064.598 0 0 0 0 0 0 0 0 0 3165965.827 0 0 0 0 2466358.5 0 4128724.962 0 0 4361803.099 0 0 0 0 0 1562573.965 1176936.063 0 0 0 0 0 0 0 0 0 0 0 0 0 2116208.737 0 0 0 0 0 0 0 0 6288537.273 0 0 2569196.573 0 377544.4712 0 0 0 0 0 2632565.379 1317828.413 4890502.164 4404772.047 0 0 0 2863749.708 1859137.376 0 0 0 1969823.217 961102.5575 0 2714243.994 6560238.688 3194164.552 3770886.525 1439036.783 0 688364.063 1055417.851 1047629.423 3202494.29 0 0 0 0 0 0 1591334.767 0 C19147 Piperonyl sulfoxide M+NH4 Unique NA 342.2121 31.8 4 342.2275_15.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2857249.677 0 352122.7465 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 433649.5376 377341.7521 0 4396919.265 0 918179.6842 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 923180.7693 0 0 0 0 0 0 0 0 0 809068.8629 0 0 0 0 0 792782.1045 0 0 880999.5034 810910.221 0 0 0 3316378.666 0 545747.5721 1732496.793 602678.4027 0 0 2274634.011 0 0 0 0 0 0 0 0 0 0 0 0 0 0 601923.0087 601697.9599 0 0 0 0 0 0 0 0 0 1769641.392 0 0 6224167.229 0 0 0 586502.4283 0 0 0 0 0 C07627;C11805 Primaquine;Loxtidine;Lavoltidine M+2ACN+H;M+H-H2O Multiple InChIKey=INDBQLZJXZLFIT-UHFFFAOYSA-N;NA 342.2275 15.1 4;4 342.2474_29.1 0 0 0 0 0 0 10200839.64 23228652.72 32195133.48 20352013.59 61173796.41 43605008.44 44123613.58 21235939.03 21147741.03 33307970.12 21461350.42 19212364.16 43072495.98 22256488.59 31106682.44 34942717.19 0 94144122.77 0 0 57717132.86 70858561.5 31074096.83 0 41591964.8 56219183.29 0 32877534.19 20034899.42 30353516.34 47327902.75 29172528.09 24986901.41 63771867.73 30908706.84 47354660.62 15106795.69 25063931.93 0 0 0 0 0 0 0 0 0 0 41278644.66 18579180.81 0 64076259.03 26041219.46 31651070.2 39200865.38 44866381.88 60817346.46 30226467.93 38996990.03 0 57365404.68 35077376.14 34928051.68 0 74054291.16 0 0 0 49642199.25 46278814.19 30479503.79 0 58903159.3 45214821 37456624.34 0 63755565.96 46557081.79 0 43528811.28 0 52663102.15 0 0 36173610.41 62769966.54 0 0 0 0 0 0 0 0 0 0 37908599.66 0 0 24948704.13 44941289.91 75862949.49 79025493.19 32863007.5 38549725.94 23966305.63 41808072.49 54744903.26 66518898.11 43387526.89 0 71351612.67 47336881.26 0 0 0 0 59458127.83 35976448.33 18821199.2 35999122.52 0 56669891.35 36784214.67 0 43011314.85 64923353.19 67936612.56 0 0 20117832.13 43201165.84 52064213.77 56079015.03 0 0 0 0 0 0 6570499.209 6869616.173 0 0 28630335.67 24352950.48 17307391.65 20819839.21 27340608.88 13438051.53 10482638.9 11782720.42 35879789 18020904.92 33621397.15 29979408.82 101091652.1 114521975.9 166088529.5 30710186.07 36291281.09 0 6810730.438 30574216.48 25432999.34 27895098.43 29072536.5 35691664.89 37353321.77 36866925.55 24673741.72 37156585.1 25405101.67 23905692.54 20767311.73 25779542.54 32373290.2 18792319.81 18522720.88 0 0 0 6548981.334 0 7165296.202 - - - - - 342.2474 29.1 4 342.2638_27 41410489.18 38391390.69 34707572.37 30856507.85 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29987775.97 30313109.88 35040398.96 23485184.56 34775682.49 37520757.59 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 37558306.65 38480942.98 18196961.73 19444816.95 34439670.45 31958512.85 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26945954.3 32549252.64 19729435.5 25872685.3 33694704.84 33181954.19 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31489909.85 31271100.21 27472695.41 58805135.69 C15495 Decylubiquinol;6-Decylubiquinol;2-Decyl-56-dimethoxy-3-methyl-14-benzenediol M+NH4 Unique NA 342.2638 27 4 342.2999_23.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6316907.551 0 0 0 0 0 0 23699768.03 0 0 6352411.336 0 0 0 0 0 0 0 0 0 0 0 8163788.655 8042315.694 17615037.5 6391210.494 25054680.31 0 5831636.483 4893162.226 0 0 0 9974017.77 0 0 12946694.12 0 0 0 0 0 24749102.25 34736671.1 29116518.35 0 29166359.03 24288617.52 0 37046627.93 0 0 28679864.3 34206828.29 29067797.89 20096722.86 30358113.87 24828676.35 19997865.88 29425670.21 33618857.03 22870196.89 25780256.31 21411251.33 19577287.97 27585584.72 21561305.7 17845086.2 18346307 30926240.26 0 0 0 1289294.941 2423944.256 2941587.213 0 1626947.586 0 0 23726339.53 29986878.59 21107565.58 0 0 0 0 0 23919955.32 16032222.16 26303734.24 34832672.62 41990393.99 27846320.61 24701616.16 0 0 27453165.34 0 0 24232669.25 34510274.54 0 10894758.49 0 28881236.86 0 22808368.87 25599913.74 26801135.75 40282498.7 0 24639479.68 22377353.77 14179343.57 0 0 0 0 0 1173602.199 0 993408.7756 3578895.052 4174342.922 8822120.17 3365877.276 2259587.892 0 20432131.96 4964288.342 2195202.864 33955675.39 8387598.237 8706780.917 8669097.846 0 28954570.49 21283180.83 37824955.87 2036629.747 0 2174880.654 0 0 2942925.239 2202000.174 0 15823818.78 24090722.03 0 25655544.98 2197818.377 49781860.49 43168570.82 0 0 0 30820597.01 0 0 28142397.07 21051951.79 2772559.33 2636219 3868914.052 7865333.521 7050441.696 6673641.527 C03042;C03045;C03195 (R)-2-Hydroxystearate;(S)-2-Hydroxystearate;(R)-10-Hydroxystearate M+ACN+H;M+ACN+H;M+ACN+H Multiple NA;NA;NA 342.2999 23.1 4;4;4 342.308_26.4 168872474.7 121309701.7 89971031.82 92763464.8 117761450.6 115643126.1 228029630 254422573.7 246647085.4 257457260.4 218555468.2 238885943.7 195908892.7 215004713.7 280668623.2 243661577.5 256220677.9 255117957.8 230411299.6 290215429.1 237909711.2 221602470 275588122.8 241137101.4 110605848.9 111769478.5 240203629.1 223975825.4 237451810.8 166897484.8 272217098.8 274180869 288884111.4 262228370.9 232441826.8 140624809.1 243453290 126692345.1 280770779 258404285 248989628 163301180 206321859.4 161606590.9 99684101.82 105973778.3 88616014.67 89258215.56 145380900.5 133789990.6 68779407.33 61601498.99 97292147.31 116701695.6 88361442.1 234557400.5 230133501.6 231702967.4 233210171.4 214968669.7 251158312.6 205433834.7 204398865.8 233842716.4 199441841.6 251981372 224985867.9 270912330.7 242418256.2 265229081.9 241901444.1 241501868.3 122656842.5 109189657 259463125.4 274803720.2 239538757.5 196954437.3 231543093.9 211888301.5 266560120.6 254661443.6 210921668 237824148.1 246527354.8 255627937.8 255421689.9 238999825.3 194884453.1 268328144.6 270070411 246851136 121106563.4 106133371.6 68511609.52 67391302.09 159997695.4 168261097.5 69365536.67 72967418.53 91022611.06 98164856.7 227481991.2 232641606 264356005.7 264135552.6 224988087.4 230877223.6 208494102.8 273422974.1 191164574.9 215532992 207765164.2 211438639.8 214182458.3 219462429.2 257432617.7 223668977.4 217363639.8 258860698 107677425.3 107483811.4 271054183.3 243442343.4 252544812.7 228381082.7 240003911.6 231936891.8 247408030.7 257870311.7 249812367 257154177 220173025.8 228947482.1 265902506.3 218834967.2 238627733.1 260100816.9 256105926.6 216775701.8 91888303.41 78887480.87 63846119.48 58119722.67 183121410.8 125612397.6 69021254.5 76217270.96 115087818.4 121095859.2 234674155.5 275095152.7 249916802 233214035.8 267376414.5 260058889.3 184793240.8 172715815.8 234823026.6 251958932.2 231661299.3 219289032.5 231193242.9 179174126.1 221756991.2 229960618.6 246202403 124896888.2 116856310 246262597.3 223418672.8 186332206.5 239176480.4 220232810.3 187037839.1 265548476.2 228480521.5 218872001.8 156106002.8 245472398.8 246800618.6 252155583.6 257024903.8 292829825.8 233385859.7 96362726.94 111358454.8 78441273.89 78960058.79 140426155.3 231038491.7 C19427 Glycidyl stearate M_[+2] Unique NA 342.308 26.4 2 342.682_51.3 2975115.469 13402498.87 8508207.899 9134763.72 1555892.777 1520655.09 1196281.301 1824064.537 1325532.772 2275601.953 2355149.62 1739061.194 1660400.071 1557884.75 1396743.496 4018672.006 1710887.675 2183732.711 1711003.476 3444023.978 2006699.31 2353014.013 859754.6539 1422645.677 3272371.344 1342118.689 1102877.102 3159218.536 2190382.128 1397927.271 1390022.605 1530469.948 2045569.763 2109693.639 1973141.588 5529033.402 376450.4706 2880361.181 1470788.065 1643621.725 1952304.043 2260739.984 2715679.596 1768292.379 3390480.204 2295251.599 8871905.377 8304169.636 13069754.12 8395990.279 5944222.411 6557623.329 1755716.843 911290.794 1983962.816 3234561.971 1389751.338 10209844.81 4081572.64 945875.346 2949772.962 1300544.179 2032432.369 705686.883 2682642.041 1417913.112 891571.0114 952911.4065 2940054.17 3306895.599 2404564.077 1284447.45 2689471.764 720418.6453 1577419.853 1482761.255 4356200.173 3191215.468 2670560.813 2548918.119 1431788.336 3225159.428 1630121.696 1440534.44 3797111.682 4289065.454 4037359.652 2217041.888 7674429.444 2923939.571 4461703.656 1895935.694 2325634.711 1590397.236 5333294.179 5454939.233 7406104.325 6334906.112 5192784.574 4989019.441 1072168.365 1577062.232 1109632.975 3011149.756 3072162.731 1185714.774 3842942.775 3817200.369 3293794.255 4322608.741 1730412.026 2324185.905 1839363.989 8184247.092 2133607.122 8898687.044 1010780.016 2596879.247 6858381.947 1663464.338 2996142.56 550606.1313 1654057.255 4309296.643 3052745.975 1757949.133 1074941.032 1925242.251 2978564.703 4178769.677 4153539.286 1318251.83 3331579.147 2479412.26 2084419.998 3117343.682 4486536.25 3533743.803 1648335.441 1409615.976 1354558.569 1897499.093 4567036.325 4427181.957 6561651.88 6726937.612 5138918.628 4924870.257 2233270.755 2147206.532 1251307.821 5549477.682 2014179.869 4882101.849 2532174.736 1256766.111 5770332.066 849355.4313 4086317.972 2230567.704 3435735.028 2211268.247 3940165.218 3566922.33 0 2740191.097 1503835.179 2790311.07 945703.4131 4128439.044 3723146.29 2715835.646 604346.2252 1136521.308 3065325.142 2355528.071 4632005.198 2101799.012 0 5673658.861 1624764.99 2096448.9 975420.7274 1440437.735 1418415.181 3904410.364 967051.3275 5183852.31 5378243.858 6836499.817 4372108.303 - - - - - 342.682 51.3 4 342.7784_53 8104871.366 8210893.056 7597325.913 6626223.269 0 0 0 0 1476477.049 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1121927.844 1786642.775 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11460239.2 16058603.18 10345384.46 17145402.78 8097973.78 8622688.049 2683120.784 3606934.802 0 3912772.071 0 0 0 0 0 0 0 4449074.927 1740323.003 3643510.433 0 1991679.831 0 0 0 1619674.13 0 0 3294076.5 0 4554368.881 0 0 0 2802991.192 4664846.691 0 0 0 0 0 0 0 0 0 1824744.399 1595314.889 2343982.707 9165885.229 5323773.325 16730124.37 14965804.75 8840006.824 14972271.69 5138835.047 1549864.295 0 0 0 1542766.586 0 0 0 0 0 2963090.179 5983765.639 0 0 2960666.842 0 0 0 4088207.948 3741235.742 2123419.388 0 0 0 0 0 0 0 0 2033398.197 0 0 0 0 0 1875795.618 4632709.191 3877419.915 5031202.592 1791146.075 2484359.624 11672015.98 10869150.02 14020863.04 17220490.39 9602712.859 19542090.14 1310621.144 2665277.303 1907835.901 3031846.478 4706209.792 0 5186267.637 2285428.819 2943963.754 0 3014861.508 0 0 0 2064871.055 1283156.165 0 1646199.131 3116809.784 1744604.867 2832596.06 1546265.979 771658.2926 0 2474059.057 777853.1395 0 6989893.491 0 2279464.077 1732503.373 0 0 0 0 2770677.981 1595768.934 1858848.976 2645464.295 10916998.73 8053077.799 8070213.899 7214478.609 - - - - - 342.7784 53 4 342.7953_60.7 0 0 0 0 0 2852321.79 0 2642869.093 909943.3732 0 0 1157229.586 0 939928.4497 0 3407801.033 3799291.802 0 0 620886.8378 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2959477.819 0 3016537.935 0 2209636.22 0 0 0 0 0 0 0 0 0 0 0 0 0 2442474.99 3792379.149 3962618.886 0 0 2188364.637 2976061.446 0 2800157.076 0 1433293.589 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1589924.207 0 0 0 2066397.792 0 0 0 0 0 0 0 0 2660037.101 3283430.691 3225656.01 0 0 2157464.295 0 0 2765764.955 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2283152.177 1712715.977 0 0 0 0 2444297.925 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1662577.48 0 0 0 0 0 0 - - - - - 342.7953 60.7 4 342.8645_59.8 809980.4439 13479302.13 0 0 1115639.636 0 1954753.771 0 0 0 1827267.498 0 0 0 0 0 0 0 1445198.895 0 2008041.252 1489478.116 1281935.837 1774227.493 2152140.287 1740994.786 1386668.449 2215299.448 1652697.484 1374440.118 1386284.219 1796659.465 1371962.074 0 2552025.016 803928.9204 1067808.381 2474097.137 0 2273390.602 0 1378853.677 0 1822726.462 1379005.194 2400361.077 2618083.258 2335205.955 0 14360473.33 0 2315523.227 1318737.149 0 1944396.068 2198281.88 0 0 0 826552.5664 2505868.387 0 0 3174208.986 0 1771435.858 0 2145815.364 1673272.538 2417279.534 2152940.56 2747092.76 1606986.496 874461.4171 0 2751068.321 2760254.796 1709444.581 1982284.979 1250238.588 2137825.844 1909409.438 0 2413707.749 2259741.466 2816214.181 2922397.645 2987021 1893908.615 0 2568510.793 2146287.456 1383658.977 0 0 0 7078151.807 0 0 0 1847014.672 0 0 0 0 3218587.317 2462568.269 0 5225392.664 0 0 2479173.791 0 0 3923753.555 0 2193700.898 0 0 0 0 0 2490876.396 2255546.805 3904133.337 0 2553913.364 3257532.679 3701421.16 0 3247928.837 1924776.856 2995382.996 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1291160.943 0 0 0 3197569.486 3175278.623 0 2866427.929 2713696.316 3638242.447 2791866.22 2072408.825 2426699.705 0 1662543.391 0 0 1992789.819 2208787.621 0 0 2704723.459 3204762.87 4146074.87 2518113.92 4462146.269 3744547.794 0 2635420.003 2585781.34 0 3564259.517 0 1747278.651 0 0 0 0 0 761695.5237 0 0 0 - - - - - 342.8645 59.8 4 342.8687_65 32217508.38 22912270.91 22753573.75 20293881.31 44165999.05 43022242.51 46615756.01 48265258.74 46435396.7 51676772.58 49270589.35 48418837.94 38631726.3 47949542.55 45635301.28 50837116.45 46489565.75 48535637.35 52887616.38 47793139.43 45102604.81 58088299.28 38303255.32 50868018.63 41444472.25 41749726.75 46495952.98 46308892.81 51125981.87 51369246.78 48296724.59 47749345.45 45612015.06 52988309.64 50812711.78 46335446.52 42252912.88 51372961.84 46544198.33 46957942.97 50454241.73 48254764.18 55689291.82 52147375.64 42163835.7 42960933.64 25844215.98 24485797.14 17098691 22344159.16 25092875.57 24069924.52 42173726.16 39816968.1 52915666.56 53943255.47 41979795.39 50583400.89 50315196.43 48627078.7 54414854.32 52232298.89 55102247.85 50687107.63 53602195.3 48479141.97 47101952.18 52271606.14 50837730.64 43430551.91 49554520.72 47778076.49 36490181.09 39716198.72 47233190.38 46831528.81 53454949.99 43187491.05 48916461.4 46568465.74 45571201.69 48516086.7 44393005.31 45113784.07 50793528.01 44557937.29 47847729.22 48294631.22 51724896.19 45060362.16 46227862.8 48047057.87 38727855.22 39312876.18 21699992.29 22604797.53 22399036.56 19980734.64 23783786.4 24204096.11 36853336.17 39484930.22 54900446.74 51321972.86 46448634.87 52089672.98 51526042.57 55181811.33 55948779 38882790.25 47585567.89 52154060.96 54564449.37 48743743.96 45608525.98 49125297.52 48806336.41 50196506.52 47875580.49 50663940.47 39137788.13 39572648.5 47704491.05 47596966.49 44577148.7 44805827.11 53066983.57 43907515.58 46518866.8 42950337.74 46513849.06 46343704.61 46628661.28 49628655.07 45474298.87 50292651.58 47096751.62 48982701.28 47068973.5 45440681.67 40185854.01 40032996.57 23995611.23 25118100.9 20060942.64 24089598.61 29755151.19 27217646.68 39372310.53 43981232 48553613.4 55809068.49 47561672.69 48484646.58 48236045.93 46466542.57 53032313.11 48100292.67 48090567.35 46027903.53 55241708.48 52848680.17 44071292.91 47817184.49 47791210.04 44353027.68 47361591.39 40685850.8 39673620.19 47032940.8 49207473.93 51420569.58 43481096.1 42021663.86 49372167.13 48876187.92 49983113.38 52971460.44 34097533.62 46169866.83 50494332.74 47672572.58 53789199.9 44799929.07 47463169.63 39870153.23 42388222.73 26804519.08 28251327.48 19519158.1 30456320.78 - - - - - 342.8687 65 4 342.905_55 0 0 0 0 0 0 0 0 0 0 0 0 0 1338088.453 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1026587.941 0 936391.1262 574881.9724 0 0 0 0 0 0 0 0 0 1838200.573 0 0 0 0 0 0 0 0 0 0 408007.8322 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1731998.034 0 0 0 0 0 0 0 0 1119505.832 0 1316784.083 660061.3222 0 0 0 0 0 0 0 0 0 0 1447287.811 0 0 0 0 0 0 0 1016851.271 703425.4597 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1254678.388 963666.9725 1431266.276 0 0 0 0 0 0 0 829281.1669 911553.5741 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2804850.685 495222.0156 534985.3394 0 4386062.89 0 1893460.59 0 0 239806.132 0 0 1105072.976 0 0 0 0 642768.9135 0 0 641848.7829 0 0 163916.7909 0 - - - - - 342.905 55 4 342.9489_52.4 0 0 0 0 0 0 0 0 0 3151981.072 2231064.627 876138.8172 0 1366902.979 0 1831600.706 0 0 0 0 2512460.569 0 0 0 0 0 0 2410705.398 1565687.916 0 0 0 0 0 0 0 0 0 0 0 0 0 1863509.042 1454489.557 0 0 0 0 0 0 0 0 0 0 0 1033732.166 1538654.685 1125252.659 896687.6776 1379147.34 0 0 0 0 1014271.016 0 1599195.079 0 1616625.433 0 1327637.486 0 0 0 0 2507140.95 0 2701793.131 710478.7698 0 0 1449783.49 0 1819548.255 0 0 0 0 0 1551386.421 1132772.843 0 0 0 0 0 0 0 0 0 0 0 3231590.814 1046977.424 1119413.859 0 0 0 0 0 0 1354732.077 642215.5861 0 0 0 0 2949515.438 1736719.061 0 0 0 2110102.081 0 0 2340889.422 0 0 2390692.238 0 0 1690786.785 0 0 0 0 0 0 2045320.535 0 0 0 0 0 0 0 0 3428468.206 0 259074.0847 0 669568.3856 1311559.871 953714.6991 0 0 0 0 1899053.129 0 0 2186720.653 0 0 0 1471739.106 0 0 0 2869957.175 0 0 1256335.45 2137036.653 1659866.8 0 2330379.794 0 0 0 1611545.191 3233493.331 1421449.407 2483049.447 2461419.794 0 1470780.299 0 1787260.154 0 943513.6256 - - - - - 342.9489 52.4 4 342.9593_57.3 23842300.41 25804645.08 34419333.45 24114654.97 32579879.24 32398434.01 21473866.07 24564839.03 23055387 21647933.6 20100089.22 18822856.61 18541190.71 21634887.19 24028539.62 27308141.89 25939285.04 24592916.31 23380153.69 25823239.25 22297765.92 30623160.51 30803406.78 31910217.01 33135825.53 36281925.17 23177201.3 21813613.04 19666094.28 29473662.47 26127660.94 24882324.15 23211935.15 23719502.39 24377278.99 20064583.2 19486538.31 26676629.64 24504905.03 30378529.79 26338441.73 27777776.22 21145171.38 25868551.69 36372540.86 26983151.23 23288234.19 31315042.74 20089097.64 24036015.71 46722694.93 45012780.27 32288851.62 30261078.07 23948110.23 17328139.95 22784364.64 23401473.12 24037103.8 20129310.66 24858011.54 25018529.67 27814806.87 20619850.25 22467669.4 13078294.59 20887302.99 24692491.21 21634772.67 21270862.86 25143152.63 25903695.61 29439071.57 28986759.58 21726140.43 23221248.7 24432273.96 20777131.9 22020878.09 23919736.56 23441982.24 24847743.36 20734760.62 23306111.92 23445397.86 20680109.67 21583342.2 22386572.04 23428979.39 24609131.67 23783573.1 23659901.56 27944930.72 29013516.23 44567691.76 44978837.47 26009044.75 25723784.9 39274169.52 26543792.26 31438391.27 30864620.06 20839945.88 21442790.97 20036491.54 25581696.41 20557916.41 24984942.56 19830397.59 12315646.1 31561771.54 25441346.77 27233287.4 20553889.85 22621343.98 24347917.86 24398696.98 25055241.31 20982038.92 23818192 31749506.5 31685363.3 21940398.38 22459298.87 21415239.9 21455278.97 24886038.38 26093194.02 21000906.56 24093969.43 22218352.34 22932173.95 22596641.35 23367736.39 21452690.96 23321675.66 20490688.1 26373314.04 22216653.34 30235364.97 31349367.16 30174210.75 43249029.52 31359430.06 26179021.14 24737159.83 33670173.9 30904122.98 29097216.25 27283050.87 23962332.26 16087590.26 24599313.29 18966081.8 22708122.13 27865184.62 28562045.38 31667640.17 23756201.14 19294257.55 22634160.1 23126859.64 18335796.86 20838624.51 18417899.01 22456021.51 23875274.08 30467731 32418883.11 30532329.69 31663303.87 28760536.37 30487158.62 19724226.6 21123675.5 24240455.51 32506967.76 29018206.74 32585294.07 23977015.64 24549075.48 21275445.49 26626826.33 18113834.36 15562277.29 27232727.02 30224493.71 32844999.01 31101307.12 27121981.92 20075341.37 C18300;C19088;C19165 24-Dichlorotoluene;Monuron-TCA;Monuron TCA;Benzal chloride 2M+Na;M+H-H2O;2M+Na Multiple NA;NA;NA 342.9593 57.3 4;4;4 343.0517_71.6 0 0 0 0 3888844.856 6562164.44 0 830501.4535 5033782.175 9517859.608 10928892.07 13589771.38 5659961.716 6257766.377 8813652.661 9207766.092 12158704.43 0 7803062.746 0 7234926.648 4495484.699 3281669.788 3791916.683 8474439.431 5553756.295 3224473.127 7812863.356 17237880.95 5094782.103 4098077.74 6966644.466 10589750.46 4068147.277 5214950.416 3601908.427 8439646.674 4425156.548 1047587.832 11818808.76 2993283.898 6308389.603 3756206.836 1806005.073 6621122.337 12957663.93 0 0 0 1576843.418 0 0 0 0 6179484.567 2515524.579 3116075.162 2743293.824 3124203.892 11794135.04 1542816.64 3170906.971 6669177.925 3481414.336 11711911.16 19032660.24 0 4130564.976 2083024.008 3458661.915 2097667.589 9860099.314 0 0 6961349.606 4194071.136 6069904.969 2224227.912 4931358.644 5465893.94 3790882.247 3911156.461 4696264.35 7430438.725 3961266.659 7134567.739 5302947.576 8998747.065 4994949.51 6935717.509 2756235.732 7740592.175 6190025.888 6206690.078 0 0 0 264466.0005 0 0 0 0 4143665.35 2825153.162 3513743.201 3081945.644 5256977.518 5526670.814 4087269.842 6794054.946 7341264.115 445761.9436 7572837.725 6023600.158 4792741.051 2127268.551 6800112.713 5862830.476 2876044.519 7171743.046 0 0 2409111.914 3389991.008 10169020.02 3824762.051 1825159.007 4273261.634 27484435.7 9929892.906 17387544.7 7520975.11 8023493.499 3233887.677 10601753.94 5710924.415 7756575.841 4448532.905 2408019.789 2116975.743 5403395.256 5099191.395 0 0 0 1403923.674 1137434.544 1154035.621 822550.2888 0 6119630.963 1254263.55 1732281.743 1567227.525 3951478.155 7804909.78 2827469.626 2857278.41 2369097.705 5473961.061 16635229.57 15454954.97 5891292.767 4908165.167 1818551.037 4989038.359 3815586.205 0 0 10176090.38 12783727.99 2778662.498 2367496.443 6636675.467 7026841.472 21984039.79 8506677.764 2591389.175 10799280.34 8614230.679 5949602.15 5067547.161 5679665.325 3690179.767 11119339.8 4737707.398 4842919.811 0 0 1516095.948 1910663.88 C14432 Thiophanate-methyl;12-Di-(3-methoxycarbonyl-2-thioureido)benzene M+H Unique NA 343.0517 71.6 3 343.11_76.6 0 0 0 0 1573014.806 1543638.04 0 0 35065.67817 879519.9885 425779.7658 0 0 423969.2602 0 669085.0863 789233.7479 595890.1385 1014539.704 1033439.037 206187.5242 1026043.761 138554.6231 353616.9014 1501245.996 2243128.769 0 1102475 66016.37561 1894350.311 612601.1159 689372.6842 81671.66513 906192.7983 0 0 759162.761 476921.5291 370445.5494 0 762451.8991 372105.0915 391331.3646 1339015.674 1701488.481 1865432.425 0 0 0 0 918250.8289 426885.1993 408752.1514 518960.4769 0 0 1387755.084 843339.0065 0 1815768.556 0 0 1151930.984 651617.608 878908.5791 0 0 761198.2302 0 757737.5355 0 550111.657 150677.7182 100803.0006 0 1108783.091 886902.3658 0 393184.6328 1907686.143 2925125.285 1868367.003 700589.3436 834137.0522 1778752.241 0 0 0 464038.304 381058.4375 467084.0415 1286903.345 814599.2336 837066.731 1721063.688 298502.0244 0 0 0 831776.4687 415843.5926 339633.6548 258412.5138 0 1266943.131 660274.6571 0 821509.2658 0 0 2224522.504 0 221794.2166 1374342.615 641771.4606 0 0 1465267.895 1853787.837 666555.4454 499492.1144 363769.3881 919306.4246 935601.8605 1148582.273 391676.5077 385439.1051 1249622.748 262378.9774 0 622804.3224 1608419.705 0 381305.4325 336461.5923 484362.2329 0 520030.0039 600551.9072 435269.2889 668138.864 692995.3693 0 0 0 0 0 0 776290.2042 947416.8542 627706.426 0 1073515.936 682812.922 675811.8545 509179.9746 2963251.316 1254656.929 2556711.678 877671.2547 774920.2944 814585.5599 502917.6001 0 0 660057.2342 438517.3769 751986.4658 367599.8932 720583.551 743601.6842 1091883.508 1280528.274 640304.3047 444945.8957 1021375.551 425798.7108 955131.1424 1096852.06 566304.5239 423758.9651 316346.5973 469958.5822 683731.8922 371461.6388 593072.4895 685856.4356 0 0 0 1060610.912 C01121 Streptidine 6-phosphate M+H Unique NA 343.11 76.6 3 343.123_90.7 0 5955.941991 0 17525.83006 73270.17532 39591.32535 0 0 7594621.144 88006.81212 869437.698 3134677.71 232266.8961 0 0 0 0 0 0 11441.11213 48458.99887 146276.5915 0 558156.2048 35058.41387 20765.42786 1768300.058 0 0 584585.6017 0 0 0 78799.41914 0 31510097.25 46090.43302 0 524087.1267 333266.7787 0 0 0 0 54711.63388 31900.77127 38475.52055 68070.69492 0 146234.6823 294741.6832 224167.9245 623048.1403 56259.2595 426151.4371 0 853909.8116 3102017.727 0 3557205.072 340966.1492 0 6650163.491 221433.7567 0 0 179843.1526 1811373.963 2733843.942 943058.6965 854494.6146 0 0 0 133837.8351 0 0 234560.692 0 8327327.249 0 222495.925 4716876.768 1021579.794 0 0 0 0 0 0 0 587041.245 146653.4452 192515.9193 214198.8034 480916.5909 164197.5355 257359.6129 726223.9197 246878.717 218990.5976 280260.8263 0 3472574.311 0 0 456678.6978 0 0 26723403.87 0 0 1844726.071 0 0 0 0 0 212518.0553 0 213482.9094 214257.9807 0 0 342116.8416 974434.1351 0 0 347649.3111 0 0 289720.0827 2084849.344 0 0 0 0 0 0 0 260865.1167 507293.1912 225924.5214 392768.6939 0 0 0 0 0 0 0 0 814005.939 0 0 0 0 699214.2983 500511.7265 0 0 0 0 0 0 0 0 0 0 0 0 0 10300184.28 0 8750132.898 0 0 885680.1055 0 0 1123052.526 206724.3991 0 7521334.872 0 0 0 0 0 0 0 C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089 alpha-D-Galactosyl-(1-3)-1D-myo-inositol;O-alpha-D-Galactosyl-(1-3)-1D-myo-inositol;3-O-alpha-D-Galactosyl-1D-myo-inositol;1-alpha-D-Galactosyl-myo-inositol;Galactinol;beta-D-Fructofuranosyl-alpha-D-mannopyranoside;Mannosylfructose;4-O-beta-D-Glucopyranosyl-D-mannose;Levanbiose;Gentiobiose;alpha-Maltose;alpha-Malt sugar;alpha-D-Glucosyl-(13)-D-mannose;2-alpha-D-Glucosyl-D-glucose;Cellobiose;1-beta-D-Glucopyranosyl-4-D-glucopyranose;Epimelibiose;6-O-(alpha-D-Galactopyranosyl)-D-mannopyranose;Sophorose;alpha-Sophorose;2-O-beta-D-Glucopyranosyl-beta-D-glucopyranose;beta-Cellobiose;1-beta-D-Glucopyranosyl-4-beta-D-glucopyranose;Isomaltose;Brachiose;beta-Lactose;beta-D-Lactose;Maltose;Malt sugar;alpha-D-Glucopyranosyl-(1-4)-D-glucopyranose;Laminaribiose;Laminariaceae;3-beta-D-Glucosyl-D-glucose;Melibiose;6-O-(alpha-D-Galactopyranosyl)-D-glucopyranose;D-Gal-alpha1-6D-Glucose;alphaalpha-Trehalose;alphaalpha-Trehalose;Trehalose;alpha-Cellobiose;1-beta-D-Glucopyranosyl-4-alpha-D-glucopyranose;Kojibiose;2-O-alpha-D-Glucopyranosyl-D-glucose;Inulobiose;1-O-beta-D-Fructo-furanosyl-D-fructose;Palatinose;Isomaltulose;6-O-alpha-D-Glucopyranosyl-D-fructofuranose;Mannobiose;alpha-16-Mannobiose;alpha-D-Manp-(1-6)-D-Manp;Sucrose;Cane sugar;Saccharose;1-alpha-D-Glucopyranosyl-2-beta-D-fructofuranoside;Melibiulose;6-O-alpha-D-Galactopyranosyl-D-fructose;Turanose;3-O-alpha-D-Glucopyranosyl-D-fructose;D-Turanose;Lactose;1-beta-D-Galactopyranosyl-4-D-glucopyranose;beta-D-Gal-(1-4)-D-Glc;Milk sugar;3-O-alpha-D-Mannopyranosyl-alpha-D-mannopyranose;alpha-D-Aldosyl beta-D-fructoside;alpha-D-Aldosyl1 beta-D-fructoside;alpha-D-Aldosyl2 beta-D-fructoside;beta-Maltose;Nigerose;Sakebiose;3-O-alpha-D-Glucopyranosyl-D-glucose;Maltulose;4-O-alpha-D-Glucopyranosyl-D-fructose;4-O-beta-D-Mannopyranosyl-D-glucopyranose;Lactulose M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N 343.123 90.7 1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1 343.1538_145.8 1361012.261 1153208.626 1134570.956 699867.4023 1059176.397 1184589.593 828572.8539 1002028.498 1072534.137 1135877.365 1159253.346 1179144.96 1361951.153 1286336.814 693165.1706 1222164.845 994201.3974 877123.3792 1011003.177 697812.9074 889694.0115 776380.1746 675932.054 753197.0883 1558113.52 862019.8009 555353.6161 826402.9878 1033827.882 1169902.995 1041185.798 1033348.126 1071715.185 1133274.074 1007543.346 1120879.37 866322.7292 1222943.209 733968.4675 801287.0424 1032163.613 861474.7895 1161443.049 1059098.874 928470.7426 1192095.247 337324.6208 396333.3368 773414.9781 460996.0817 1015101.568 947046.5251 1106149.896 1031487.171 1090514.921 1200063.901 995051.5338 810748.2444 970828.8691 895906.4764 1019903.792 1312797.484 1114677.967 1517852.232 1008554.581 740933.7151 334359.3559 774233.953 770251.3137 648720.6554 727202.9653 959648.4594 800648.5239 1275869.09 607053.6066 710962.1003 1805380.189 814907.5867 730577.5599 1078731.495 846800.6661 768646.6214 968882.623 866498.3715 564312.3334 670124.334 987463.0058 869031.1132 672873.6445 613748.5638 1211973.749 556367.5263 545291.2708 792034.9754 1112122.239 1129117.683 1682138.17 813354.4783 1732655.498 1206506.732 1392633.974 1123933.026 1164972.59 1542153.544 409964.2402 803447.3267 738936.1078 751755.0308 892857.4951 1078406.987 547205.507 337077.5015 758898.1904 639838.6001 851608.1436 761179.4864 1094459.974 889830.248 667709.8438 580021.0439 912303.4641 993595.7982 1084490.814 834378.4922 1079931.564 917023.118 848039.9056 1085741.368 931860.8246 871606.2427 802229.8186 627894.8423 539261.8145 1076411.595 1181128.057 774171.8087 518468.7521 904507.1796 700363.8631 627318.2061 1170535.848 436040.597 1148624.045 1519554.085 786726.3627 1025230.517 955464.6408 1115611.409 937164.314 1201265.853 835708.2596 879612.1379 785318.9626 1061309.829 809603.5898 901852.6549 727763.5509 1175293.44 780894.6411 261078.7243 544360.6818 1056024.021 917871.0527 966193.5902 1660549.577 1540703.812 1042936.296 969677.5563 1125182.811 749182.2175 801062.7362 1025747.004 508403.1099 499049.7083 662182.1555 768906.6267 850803.6936 546425.4191 1254339.106 765003.6463 701838.8631 769412.5985 813199.5896 1203646.469 752553.7455 1124108.986 720415.4319 650903.1488 1247537.809 1209112.259 867779.4338 C05229;C18164 Phaseollidin hydrate;Deoxymiroestrol M+H;M+H Multiple InChIKey=FRXPSBUCIWPZMH-UHFFFAOYSA-N;NA 343.1538 145.8 3;3 343.1698_90.4 572157.7925 247334.0064 0 0 210548.4623 435353.5078 0 0 497189.7153 146136.6015 122187.9717 414014.9426 1844742.717 243119.6166 0 499988.0308 493463.1584 0 785298.5153 221268.6391 317889.0327 762966.0667 373236.5144 172543.7699 378598.3378 341192.231 530219.207 204159.5006 659024.4215 1215364.063 368628.2726 0 223907.0425 395548.4318 379807.0759 0 863232.9167 1082011.044 423683.1124 367240.8264 816953.2842 982550.9829 454172.8082 306725.2664 543646.0318 590866.0509 387035.7925 278478.3871 0 0 266369.151 434127.8256 165185.6062 0 342441.5582 0 0 0 0 372106.883 0 0 746116.9432 457719.1654 321251.0037 0 0 255867.3524 342675.2155 262593.4007 0 341700.8283 0 0 421708.4912 336830.7857 232190.8169 0 254827.333 387887.3483 290869.2456 249568.2296 607289.8053 1004790.548 476699.5207 2904391.16 491195.7387 0 204702.2441 725634.9335 312787.2773 203299.0382 431744.2373 409167.6739 384809.2567 367755.9035 251614.1903 160109.5126 190991.893 227167.1362 0 0 361413.942 0 1082424.957 138544.4021 570145.6721 222629.0403 380449.5998 220708.894 910921.2783 150211.7572 599657.8756 353620.4472 140665.277 123764.0569 292138.1308 276809.5115 295837.3707 432181.3166 0 0 241234.0808 436173.851 405329.7854 428796.3935 637919.7479 206691.7926 1350886.018 1728757.778 735005.2985 335870.8771 812078.6735 150112.7492 2475452.571 170477.2173 200888.2921 477080.7984 592187.8523 228688.5376 371910.8319 408264.0863 160358.3891 199775.1295 131892.2126 34554.34672 124780.9906 114833.7262 0 0 125241.9614 0 58842.0356 0 317366.6372 356076.569 628415.3244 460611.3746 110660.4693 376938.7236 970326.0835 1531132.152 547185.354 509329.9991 502760.0039 311029.4503 83007.90018 0 0 923467.0863 323212.9135 281824.9118 0 490770.3756 1031032.013 820482.4435 309753.3923 98746.20694 1649993.315 351682.1185 778501.8388 498651.7889 499464.5532 212005.6461 1266220.291 327219.6943 321192.7464 160030.2861 176770.8043 240973.2467 2151308.212 C17403 Penicillin K;Penicillin A M+H Unique NA 343.1698 90.4 2 343.1883_14.8 163738.7848 0 47525.13156 59549.92653 88385.76748 91648.84143 2391102.118 4979435.398 2346763.393 1481287.804 1457465.676 92171.79946 955368.5056 920810.1363 1242290.358 81086.18051 218117.5533 1658437.066 731269.1394 3077599.883 89730.07824 108846.0954 274970.4402 54983.63503 90736.43569 100032.3685 346895.4992 72068.86312 474967.1874 19411.5763 44049.77109 2515985.587 2121867.228 3043283.128 67180.98739 0 3906019.283 2212764.393 2220498.783 1643404.452 2493287.128 54220.93817 2016161.16 2910104.968 54643.29455 60713.83638 20086.45986 76582.12562 20338.4755 199597.5072 121954.5818 159193.7288 147523.5581 192278.9416 1257945.669 168586.7005 207121.9009 167370.702 191959.6709 1141880.606 153118.6687 3371803.272 206034.5213 193073.2296 2078577.701 1956755.521 3416890.826 864022.8681 213025.4691 1723650.7 713932.2332 3491337.629 228740.4947 260283.2295 1191607.166 207993.3981 183343.3447 2680301.552 182385.3428 182768.1642 186535.6727 1031350.898 1381934.641 212465.4648 4305328.905 187406.0317 3756212.45 801108.5108 4200451.788 2862018.77 1371819.658 219071.6943 245320.1881 237364.7884 166333.2144 179295.834 210472.8208 325639.3885 319646.7114 301936.8066 361512.3519 323447.6805 286559.4516 2865105.221 1316806.338 2321248.309 683871.1812 631700.2449 2854446.691 4855614.215 325826.4243 972629.5946 597073.2663 322051.0628 321623.2655 941607.7623 2466400.388 340044.4085 321235.888 1944859.985 357558.9927 272410.0054 5780759.788 4330284.141 332291.8375 340064.995 336448.3001 1000558.432 891694.8126 281676.9387 957547.7311 287896.3182 277054.7695 1342262.286 2572323.906 1268214.438 311722.419 1441001.621 319743.6186 601906.3214 316876.3222 312830.0726 320701.8946 303193.3357 329126.5391 449090.907 448197.5277 442094.2906 508068.361 480977.197 598936.9106 3184844.815 515665.2092 5384959.895 478247.0797 3138019.53 433821.7613 491079.2558 502906.5603 1027692.198 1655149.18 477801.5915 480065.556 2408135.813 0 472003.9968 455800.6233 507608.4557 399933.4173 2614905.315 325244.2128 445638.9738 439904.3338 328641.361 341775.8155 402913.431 2596902.207 424182.9719 436601.3773 451536.0464 435725.2985 436276.9926 646602.231 3373054.709 1236001.446 502480.2948 451430.3211 431145.9484 403832.2805 404932.7855 357392.8939 C00398;C01618;C02548;C07147;C07247;C09685;C10126;C10350;C14501;C15291;C16906;C17012 Tryptamine;3-(2-Aminoethyl)indole;Testolate;2-(2-Aminoethyl)indole;Tolazoline;45-Dihydro-2-(phenylmethyl)-1H-imidazole;Sibutramine;10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane;Anatabine;(-)-Anatabine;Monocrotaline;NN-Diphenyl-p-phenylenediamine;DPPD;6alpha-Hydroxycortisol;6alpha11beta1721-Tetrahydroxypregn-4-ene-320-dione;Anabaseine;Nigakilactone A;Quassin 2M+Na;M+Na;2M+Na;2M+Na;M+ACN+Na;M+Na;2M+Na;M+NH4;M+2ACN+H;M+H-2H2O;2M+Na;M+H-2H2O Multiple InChIKey=APJYDQYYACXCRM-UHFFFAOYSA-N;NA;NA;InChIKey=JIVZKJJQOZQXQB-UHFFFAOYSA-N;InChIKey=UNAANXDKBXWMLN-UHFFFAOYSA-N;InChIKey=LCYZOSVRKHROOX-UHFFFAOYNA-N;InChIKey=SOPPBXUYQGUQHE-JTQLQIEISA-N;InChIKey=QVCMHGGNRFRMAD-UHFFFAOYNA-N;NA;NA;NA;NA 343.1883 14.8 4;4;4;4;4;4;4;4;4;4;4;4 343.2012_33.9 0 0 0 0 0 0 6980841.232 7928324.154 8232856.912 4250320.711 2559483.218 0 1150209.125 0 3759377.741 1117167.443 2059065.132 2354658.589 2402324.398 12028107.67 0 10507378.88 867373.1672 2104782.686 0 0 2648071.465 0 1504506.122 0 2032550.193 5737329.157 3856001.102 5947844.018 11129465.61 0 8873933.82 2388916.492 4294557.8 4601692.185 6924942.866 1611401.343 3573418.575 9114253.678 0 0 0 0 0 0 0 0 0 0 3330508.748 0 0 0 0 2928600.577 760448.8018 7288118.771 1025294.432 4580084.623 3390729.802 5124647.945 10887594.65 2674188.966 0 4027412.766 845541.9099 8587781.138 0 0 2673313.758 1580726.822 1544682.494 6428465.591 0 1769391.203 2467465.798 3883604.071 5910527.124 1828486.989 11012130.71 0 8620895.274 5633833.651 8630887.43 6970108.942 5463955.41 3042698.193 0 0 0 0 0 0 0 0 0 0 1240333.215 10851616.74 4681153.927 5725618.094 4027327.842 1301801.295 9263456.591 8445118.201 0 2861497.76 1758587.256 1049719.756 0 4019158.607 7392916.538 1070252.423 2836340.874 4482655.144 0 0 10226026.16 12273827.85 0 0 0 7578432.499 6198953.809 0 4094448.207 2047524.89 0 7540225.464 8121920.492 4759092.69 930307.4108 5487486.994 0 2359544.658 0 0 0 0 0 0 0 0 0 0 2055485.626 11527780.18 4771617.785 12088127.11 1753750.709 6493991.959 4641658.761 0 2786780.752 3399754.061 2792724.183 2820624.12 2070746.972 2945225.076 0 0 0 0 0 6490715.99 0 0 1576182.325 6707630.618 0 0 3690632.386 0 0 0 0 0 1068859.601 7386681.561 3248380.568 0 0 0 0 0 0 C06496 Compound IV;5-(7-(4-(45-Dihydro-2-oxazolyl)phenoxy)heptyl)-3-methylisoxazole;Disoxaril M+H Unique NA 343.2012 33.9 2 343.2265_26.1 0 24077026.33 10123751.95 10009466.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10002660.5 8198890.839 22908158.33 21717056.54 10277199.27 8632066.036 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8422203.916 8677011.033 25096506.36 21107936.68 10395296.59 9804756.177 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10769825.06 9239608.134 23117280.48 21861420.38 7696721.147 8393437.241 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7895315.39 8222364.591 22736100.73 0 C07120;C14632;C15301;C15467 Megestrol;6alpha-Methylpregn-4-ene-31120-trione;6alpha-Methyl-11-oxoprogesterone;SKI22936;2alpha-Methylpregn-4-ene-31120-trione;2alpha-Methyl-11-oxoprogesterone;6beta17-Dihydroxy-35-cyclo-5alpha17alpha-pregn-20-ene-21-carboxylic acid gamma-lactone M+H;M+H;M+H;M+H Multiple InChIKey=JBVNBBXAMBZTMQ-CEGNMAFCSA-N;NA;NA;NA 343.2265 26.1 2;2;2;2 343.2507_30.6 0 0 0 0 0 0 1457583.933 2731123.389 0 0 1022568.485 0 4834098.679 0 0 0 1986862.104 0 0 0 0 0 0 9410613.374 0 0 5772529.972 0 0 0 0 0 0 6111094.95 0 3117293.339 3011358.085 3412262.05 3014820.865 8263015.21 3791960.987 3647322.131 0 1906021.089 0 0 0 0 0 0 0 0 0 0 0 0 0 946219.8582 2229747.227 4081577.381 2694733.746 4930470.799 7966484.617 4543650.881 0 4373352.558 5621820.452 4300570.759 3682747.865 3261490.882 8861857.508 7424454.245 0 0 5479172.043 5214144.045 7298565.283 4010611.664 5136280.446 4036689.393 0 0 4049316.333 3983985.107 3443027.304 0 2553935.436 4631006.699 3194266.374 2768038.321 0 4602262.262 0 0 0 0 0 0 0 0 0 0 4479606.345 5319258.101 3109540.162 3578966.355 3495698.565 0 7107851.643 4530278.848 0 2614860.43 4600772.343 2416746.405 8552163.467 5329242.977 3849489.658 9406703.651 6993621.438 727430.8571 0 0 3382205.168 3225571.957 4627989.4 1386936.756 0 3453904.798 225708.9572 1514564.9 0 701448.1232 3707392.004 5922171.927 0 3533356.246 0 3705442.27 6363242.62 7647672.362 0 0 0 0 0 0 0 0 0 0 3666515.816 3129947.199 2265076.099 2157931.439 3337071.232 1897389.403 0 0 5518008.079 2765445.125 3901248.487 4032730.257 9660457.147 9410183.936 13332901.52 1120265.62 2629291.696 0 0 3537520.282 1860530.176 978671.1428 3539120.88 5407251.435 6085551.832 1337964.666 5120447.807 874547.5957 1141128.273 1766288.184 1640341.088 1160962.833 5573227.372 1972558.833 2124852.075 0 0 0 0 0 0 C07363;C07564 Oxymetazoline;Afrin;Ropinirole M+2ACN+H;M+2ACN+H Multiple InChIKey=WYWIFABBXFUGLM-UHFFFAOYSA-N;InChIKey=UHSKFQJFRQCDBE-UHFFFAOYSA-N 343.2507 30.6 4;4 343.2667_29.2 9587233.461 8203515.242 5842090.94 6810625.38 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5874854.839 6878078.903 6251319.522 7411232.965 8485047.12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4012020.3 2005502.294 6705906.04 4718867.958 3680937.427 3881824.723 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5201793.012 5316234.442 5583523.065 4483989.465 5784723.652 5698105.843 0 0 0 3350445.749 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4775267.973 8196298.682 3913534.845 12216064.63 C15331;C15417 17beta-Hydroxy-6beta-methyl-5alpha-androstan-3-one propionate;45alpha-Dihydro-6beta-methyltestosterone propionate;3beta-Hydroxy-5alpha-pregnan-20-one acetate;3beta-Acetoxy-5alpha-pregnan-20-one M+H-H2O;M+H-H2O Multiple NA;NA 343.2667 29.2 4;4 343.2849_36.4 5693341.905 10556148.2 16655629.94 12792753.84 1617641.677 2981994.007 1710801.55 1202871.89 0 0 0 0 2372174.973 0 0 0 0 0 0 0 0 0 2007774.644 11367830.83 3091220.658 2117746.536 0 0 0 0 0 0 2120452.433 4359743.331 0 0 0 2693410.156 2637847.457 3882736.854 0 2769518.819 0 0 1301369.689 2349861.346 11595556.73 12682106.82 10060271.85 12515252.93 16097136.54 14964546.84 5595286.081 5933636.18 0 0 2877193.381 0 0 3122109.074 0 4899120.308 18475964.41 0 0 0 0 5904390.109 0 3324221.281 2416825.995 2620977.1 1563723.44 3253064.046 4200227.692 2161897.059 4964738.383 2393098.665 0 0 0 0 0 5313112.386 0 4570195.799 0 3267044.132 2193238.408 3270598.425 0 2486078.054 1456710.115 2064528.338 7932005.64 9235818.327 9968847.984 12638051.95 13154078.53 14400179.35 5597388.241 5438990.544 1684706.678 5543724.574 5821320.446 0 5482457.427 0 0 5084920.838 0 0 0 0 0 0 0 3281407.467 0 0 5356453.669 5284623.513 464309.5637 5011682.771 10368710.83 0 0 2375755.372 0 0 0 0 0 0 0 620292.2971 0 4635623.429 4475918.718 0 3243042.112 2996144.851 6909281.537 0 4557504.443 4825048.843 9013918.228 10490056.61 3975618.221 3521948.698 0 0 14098971.56 0 0 0 0 0 3902141.397 1104491.549 0 0 0 0 0 0 0 3217496.633 2926926.578 6061192.088 0 0 2445625.591 0 9423828.518 0 2732667.75 0 0 2056599.518 2236528.463 0 0 0 0 650485.462 2104871.331 13450466.54 8256131.698 8576687.654 12414360.29 - - - - - 343.2849 36.4 4 343.2951_26.1 0 0 21887103.34 0 1684557.014 2951326.588 2102453.463 3587236.397 8773383.321 799240.1201 6557526.819 11910105.22 8182912.39 3449034.549 3242649.121 2792822.278 452447.542 4195634.265 8669387.564 2952464.927 3246846.577 1679233.238 0 10567284.26 0 0 6354265.261 8570055.538 4322002.392 0 0 7465797.148 6540446.585 0 8863430.564 1882250.498 5229643.826 2518277.306 3408959.428 0 0 1809059.796 892254.7455 0 0 0 20240297.82 0 0 0 25191093.58 0 3738012.505 4719602.047 6703983.419 3999776.403 3950756.3 7383327.728 0 7332201.891 8901085.614 0 25129279.56 9340089.306 3937094.917 8203246.572 3037660.69 6493048.977 10421555.59 6091868.891 0 0 6184498.192 6017144.149 0 0 7357603.676 7697165.496 5245974.589 4592694.718 4308479.909 6116470.187 9832702.812 5550959.087 3973280.012 0 2939667.723 0 3206247.499 0 3038633.314 7047554.481 6626717.108 6207176.243 0 0 13376122.28 0 0 16818232.06 0 6630463.786 3725696.671 8234346.49 0 0 10348061.72 12325322.4 0 0 5096704.865 0 0 9007164.449 0 0 0 0 0 6639548.966 6503888.45 5456805.817 0 6014662.081 0 0 8940002.752 0 11116077.9 0 4833051.204 10247269.78 18033748.52 0 12053166.16 0 8520368.282 10244436.13 3738001.481 0 0 4156865.954 7173460.219 7608379.699 0 0 4458329.528 4685513.583 0 3420923.906 4643466.029 1558417.014 8609120.541 3030155.727 2596617.343 3312771.292 1638331.051 1535030.862 2473265.787 4337152.498 2795237.291 0 1499878.073 17295554.83 37225750.77 6224060.371 5238967.554 0 2335173.476 0 3832257.725 4113574.738 3923853.283 5485298.255 4277980.627 5439651.826 1810189.57 5698205.377 3728189.415 3870385.102 3353503.477 4617612.327 4267155.539 3611785.329 3491008.894 2519517.618 2301663.09 4307763.243 5918930.775 6259266.71 0 C20338 2-Octyl dodecanol;Octyldodecanol M+2Na-H Unique NA 343.2951 26.1 4 343.3115_26.4 17727837.9 11534941.54 6653274.297 9279626.853 12630524.96 12371945.09 23596662.73 27087261.54 26245509.52 26692600.69 21940529.75 24227573.92 20224113.19 21943298.24 29198896.85 25576010.47 26878448.66 26755749.21 22634114.82 30737188.76 24268208.7 22107058.88 29327284.29 25294824.36 11343967.19 12112690.03 25684887.74 23757874.93 24916814 14818801.53 27582752.45 29023409.46 31433904.96 27283359.38 22957838.21 11742880.79 24402369.79 11965840 29531682.87 26059536.11 25044982.7 17238974.77 21199252.28 16853786.1 10942486.97 11568346.88 6606295.569 6895481.975 13737138.86 11638075.73 3752590.639 5854131.763 10361922.38 11421785.86 7168098.21 24021069.41 24778279.63 23822022.08 24405528.91 22255294.76 26585652.3 20713531.21 20563365.56 23462599.15 20348276.48 25803510.59 22265844.01 28886868.41 25912518.65 28948774.44 25671285.09 25100560.87 12816949.19 11373719.77 26355840.61 29342283.64 25592259.88 19291059.55 23615913.1 19789469.79 28110461.66 25320338.71 21553824.51 24211141.29 25459394.53 26098305.26 26613931.51 25831025.86 19551004.37 27793286.29 28509150.98 24246303.89 12252178.36 10878713.92 11058423.05 5471034.087 14953770.56 17319222.37 5832649.334 5032330.437 9337941.027 10199109.85 24286113.01 24712485.63 27619929.63 28179385.01 23124466.86 23301815.33 21716637.71 27087715.72 16857398.09 22422147.62 20457487.63 21415334.86 21397588.56 22900710.57 26707157.82 22298810.77 23055614.73 26208896.87 11063523.23 10623063.77 26361206.32 24185275.79 26488316.52 23838353.29 24873614.16 24693156.2 24966272.08 26272331.09 26982458.54 28139296.05 23083074.61 24306472.71 27399529.63 23499697.74 25028264.71 27412045.19 28110581.38 21378946.33 9348495.196 7870925.551 5413644.874 3379331.679 18905705.44 11091681.21 7686274.225 5314543.492 11874665.52 12757418.99 24037991.3 29318464.75 26096237.4 23786244.83 28036311.28 28205444.79 17612333.05 16509500.12 22196520.16 26452787.69 24386769.5 22600563.09 24697762.91 16082375.94 20201979.48 23041242.21 24462429.02 12768766.24 11908230.99 25894060.29 23475973.91 19116878.94 25208742.75 23556910.58 18569418.37 27748398.69 24043347.2 20999083.7 16194267.91 25733583.43 23604872.87 26999627.33 26363630.85 31573694.97 24835766.61 10209537.07 11928035.94 6444022.455 6302608.567 12929059.05 23745092.55 C19427 Glycidyl stearate M_[+3] Unique NA 343.3115 26.4 2 343.7864_36.8 3193654.031 6227123.703 7859223.578 8110712.754 697983.4469 715556.7154 4463150.801 4388191.806 1152347.021 5430355.415 7401312.468 3080909.202 3732911.29 0 0 0 2878117.577 1255696.133 4575524.095 1742679.012 1203580.309 11242104.22 569659.0902 5933002.484 846371.831 752801.3104 295594.7179 12348608.97 0 0 0 3919294.52 1415435.802 1808477.192 0 0 218659.3681 1382125.774 1179392.733 4390281.549 443538.2426 2577269.986 0 2963660.408 59433.53663 604601.1506 7205299.94 7279451.99 6387546.346 5612828.824 6963679.597 9926092.498 2120802.518 2458005.81 10154249.08 0 1164779.934 1945313.391 7697017.969 1199953.039 3863272.041 2509583.247 6899879.103 883036.6626 3819370.16 2504790.732 3263612.636 1507183.955 3506951.718 3072436.473 1387533.408 3825225.418 1605103.469 1462264.785 1456140.27 2928426.824 1017572.966 4376859.458 3300999.319 0 0 0 0 7361325.461 4859685.775 4606426.606 1220162.467 2136691.28 1467600.576 171742.3018 4406742.658 3645785.961 1394618.071 1433940.418 3410133.691 6805851.263 4377059.885 3216277.638 4034884.135 4313653.537 1734238.474 1877112.476 2159017.25 2576805.903 1678506.829 3199326.448 1404718.894 0 0 4323364.533 0 2522307.635 0 0 0 2264907.22 3903133.417 5627984.39 3183686.646 0 1706013.585 1762664.54 2356489.641 2462311.255 3116870.956 875090.7559 0 2438595.409 2114727.939 0 0 4067623.362 7986341.546 7359468.289 6138237.716 7573743.946 2412016.061 1508822.094 4748365.352 707913.8829 1252589.191 2224498.508 2036786.629 1836983.574 1674062.249 3876754.649 5784167.945 2858762.561 1262885.016 1214393.217 0 0 3434561.172 5604416.08 4502659.73 3983109.561 0 0 2941683.126 2117215.306 4342686.278 3163727.773 0 0 0 1645515.863 0 905498.6988 1104260.637 9088756.266 2813272.977 0 1467813.166 0 2952314.981 0 6734756.837 4118829.737 0 6622775.473 3244169.811 560687.6133 2328207.961 0 7232052.175 928400.268 5133100.279 2654771.648 2895967.467 2947695.46 3641481.313 - - - - - 343.7864 36.8 4 343.8604_53.2 4930513.578 7039882.997 1816173.553 2113935.683 2854805.149 3270829.459 535607.5673 2426645.298 0 0 0 0 0 0 520611.4537 0 0 0 0 0 541189.7335 0 0 0 682075.533 0 0 0 0 0 0 0 1010193.506 853784.958 0 0 268682.049 0 0 0 0 0 0 0 469203.1933 490621.4368 2754019.461 1697751.669 4452788.137 4124849.799 2094501.495 3997640.629 174103.5786 307598.8324 0 0 0 0 0 0 0 0 434532.4172 0 0 0 0 0 0 0 0 0 984847.4081 559050.9201 0 0 0 0 0 0 0 0 461526.1803 0 0 0 0 0 0 0 1961036.883 2844179.315 308150.9307 1418334.275 1925626.267 2101694.929 4807567.918 1695115.404 2855082.232 2751121.501 0 0 0 0 0 0 0 1712141.337 0 0 485172.4717 0 0 0 0 0 0 0 0 0 125489.2029 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 434353.9186 735918.2109 3952241.291 1115504.281 1480367.671 1377434.987 1129738.931 1295768.803 0 358264.7723 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102714.2778 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1472802.568 206591.5681 3561804.985 869029.1975 1417375.312 6234857.321 - - - - - 343.8604 53.2 4 343.872_70.6 0 0 0 0 637850.2295 251222.2445 424396.1351 1091429.596 613483.0283 751639.5128 1100204.746 1195183.955 0 1805566.816 390645.5277 1723464.878 1310108.772 1295464.047 587020.0259 1394157.129 999067.9196 1260719.155 730230.7634 1043811.5 1674606.606 1316913.47 1332381.651 819249.4371 1926148.226 1273485.128 1403353.436 1193244.563 1840326.869 1597661.714 1628706.416 1812439.18 1414483.775 901999.9348 1127352.175 804514.4907 1258695.457 1736722.262 2161144.553 1488900.061 783688.4835 2521264.055 0 0 0 0 0 0 1036444.759 157210.6685 962443.3403 1038917.225 1101942.445 1607241.252 1022585.94 907111.8361 1239099.626 965589.1038 1632510.723 2339697.62 1472814.738 1489916.918 1351794.883 593970.6243 1082849.609 758459.585 1494434.397 1408664.059 818249.6808 980644.2113 1341730.828 1299414.771 1580134.729 1189384.292 1195434.09 985461.0715 2115039.292 911949.6983 881773.183 1338664.954 1746517.16 589996.3131 944725.1026 899116.68 1623906.098 1666319.753 1510051.204 864480.3378 941247.8377 690111.3984 0 0 0 0 0 0 1261745.079 1031544.844 1922742.707 971185.4015 1322090.614 967853.6325 883343.8974 1242685.589 1163524.326 1395144.305 1207174.781 852939.9962 1624569.701 817736.6347 1231322.145 1187910.327 1200258.698 1393429.559 1077460.522 901481.7796 719677.2911 862299.1814 1525461.379 1326690.234 2034236.001 1292887.218 853874.4141 1413460.067 992922.6042 1140860.026 578083.1508 940490.89 996309.6403 1170798.731 963015.7415 1017651.921 1396986.056 1600390.129 1514161.621 722476.5187 948836.9657 1482384.824 3730842.977 0 0 0 0 0 1238472.407 969445.8317 2030852.458 894634.7931 743149.1481 1148186.686 1175351.452 1602385.784 1400988.804 1462958.239 1049500.794 1043309.222 1244715.196 1418755.532 2791051.425 1676222.941 0 1102870.435 1797807.555 1029826.525 984088.0424 886131.4377 963429.8983 907476.8958 773824.1873 831778.1704 1011309.023 822087.943 842064.8943 770006.8591 799519.7606 852244.4362 1248879.055 940750.0368 945139.7519 756830.9681 838074.6757 697640.7693 755236.7295 0 0 0 0 C19211 1-Amino-24-dibromoanthraquinone M+H-2H2O Unique NA 343.872 70.6 4 343.9046_35.5 297302.5841 302777.2623 801656.6179 309035.0153 336703.1188 336004.8064 478579.2097 591549.9908 245715.1608 829117.0533 1219363.022 864221.4343 0 1797216.558 112554.2829 1906860.901 1196358.648 1636690.602 107256.6279 1071386.477 1100217.783 918857.3728 408545.5147 455198.1316 1049243.584 400250.854 437356.9336 0 1412152.511 321165.8302 1442072.036 497258.5782 1045503.928 1308684.908 1753684.015 1269126.585 701530.9385 636030.4062 952280.5227 453625.7876 590559.0848 1167851.233 1177902.922 0 527669.8889 419589.4138 1303446.098 29816.15927 48672.06193 801774.4658 716936.892 1225659.038 530183.8817 129852.8684 635928.9459 998631.2868 1046466.14 1248224.978 931304.5211 754154.912 1508858.328 546655.7389 719409.0199 0 1640465.844 1332151.197 1022169.153 411640.8332 897291.9369 979436.5104 913314.423 867556.2983 488435.1917 417628.4396 1042800.773 1258424.705 0 1145093.423 1148589.983 955230.0139 0 1455988.875 356725.4517 992127.4317 1525341.771 77829.36021 713359.5224 1951159.637 846747.6576 659704.844 1026038.526 846386.5768 253717.6795 501707.4795 48706.32703 416657.8331 73573.24068 33761.6424 558111.8197 503784.4622 657588.4058 420230.9817 770203.7884 1146021.106 1097306.495 865242.3116 413551.9167 908879.6645 1549413.4 572231.1011 1188778.704 1276377.197 2039664.075 1067496.475 1362202.774 0 1743595.227 1125184.777 954939.1839 1119150.679 321376.2755 637100.9993 861462.6221 352155.6089 1782282.862 1346899.872 968394.1337 1085626.509 290099.8106 558274.9235 326176.6674 82525.22244 449795.9735 1982934.846 1094566.685 1133959.614 997996.3638 1261777.541 916679.9754 455183.2413 707511.9595 738869.2317 52357.15607 57107.08998 27973.31794 343769.6521 350813.4096 352315.6636 704818.5892 383239.0456 1531398.265 924453.6879 793471.8076 1261648.291 704994.1774 1412940.588 632343.3241 994916.9154 674955.6006 1136612.562 845832.8383 677770.0688 358099.2331 358924.4251 404591.068 912866.6778 1866464.856 655328.3884 840271.4636 0 296624.4198 0 0 0 872074.9539 312488.5906 0 0 849241.4519 303887.4819 0 0 0 0 298597.6185 0 331377.863 316713.0025 0 318951.2093 3038844.941 C14438 Captan M+2Na-H Unique NA 343.9046 35.5 4 343.9581_39.6 5981275.043 4180778.421 3245594.818 2774663.639 46282.58456 0 260383.312 0 0 949543.3227 2822341.372 4244570.741 8409144.657 0 882370.0516 3596276.039 3766416.607 1141578.516 0 465888.9001 1390759.606 0 2674335.914 1352224.385 0 0 1329429.886 0 680914.6183 582143.1244 0 1339909.362 1357665.779 1248232.64 0 0 2869208.438 2842851.975 542173.2151 403036.2946 2392505.593 0 0 0 0 0 3102193.529 3234166.678 3232758.406 3975403.959 3049528.065 3098536.71 0 0 277795.3119 376319.558 1126735.481 0 0 1820224.987 0 3168507.029 0 1269095.458 460219.6199 1087576.735 571866.0357 1234271.813 5100578.164 3853732.966 539647.0799 0 0 0 1439360.28 0 0 188844.7177 1591145.736 1403359.785 1316215.201 3119106.694 1134546.881 3156172.51 0 6112178.451 939201.4068 0 1067240.307 789255.4029 0 0 0 0 4507607.644 3136648.813 3684698.003 3348038.154 3113247.404 3355226.427 0 0 1597433.998 57521.56215 5014506.546 803104.2045 2489223.659 0 0 0 5714338.011 680236.6997 99554.34614 1111589.308 685522.6936 885165.5261 2479817.059 0 2553340.913 673551.11 0 36668.85 0 1857023.242 8226228.759 781446.0677 1300593.617 0 773272.0561 8659814.999 66093.79489 799041.6508 2526175.382 1975299.394 1245122.451 1373997.705 320860.3056 855103.993 154490.7241 640654.4558 0 87720.49312 2806182.356 2551997.208 3528568.37 4088362.43 4119672.384 4618745.928 547017.1814 199558.0549 0 373289.1613 0 300259.6071 3047664.374 0 909493.5817 993823.7535 1043274.878 998580.487 2121786.457 237723.4147 0 219643.9696 0 229821.759 237244.6551 0 0 221573.8609 2633550.411 8913103.304 0 0 1742465.318 2087470.85 0 2424181.61 0 307435.7935 1467045.435 1216886.391 1889406.718 956279.7011 0 391600.4634 199125.5896 3784379.77 3951575.287 4462796.826 5203084.209 - - - - - 343.9581 39.6 4 343.993_200.6 516914.3985 0 0 0 3474678.252 2825968.515 1297458.055 1587310.383 995140.1242 3237867.854 2683934.298 1159531.771 0 3158631.6 1723548.411 2697966.572 1698133.05 1955565.355 2091224.147 2445243.567 2557224.707 3722296.326 2947615.252 2598051.034 3490223.098 4295920.093 2185176.283 3264316.004 4055467.609 2654401.987 3156333.234 3223804.979 2216098.761 2552147.1 4266573.575 2814237.886 2285508.215 2695762.741 2244548.555 4047142.453 2968033.88 3069201.879 4930419.413 4379188.596 5718597.241 5691664.39 0 0 0 818266.8678 1687638.643 1320539.773 1616103.159 1720421.763 2144342.51 1489262.183 1755628.19 1814413.707 2223386.735 2142869.78 1013039.183 2037599.744 3767893.819 1413134.314 4356762.919 1733335.223 1701976.898 3288694.544 1355319.061 1688800.221 2473726.476 2678951.709 3084724.619 3225649.621 3912475.609 4320958.155 3056855.308 2231931.224 3094894.633 2717570.11 2117798.271 2374539.958 4323818.017 3909569.096 3544799.802 1717961.648 2931819.614 3216398.085 4481741.261 5563130.119 4264222.304 4767173.581 6708622.759 7746383.964 3851697.347 3797099.331 847744.1558 227193.5001 461794.5083 432434.7528 2660480.4 2777408.59 2438232.035 1078559.371 2585871.808 2885023.821 2226239.524 2447153.156 4502448.33 2685876.517 2787682.209 2594886.447 4360371.394 3959871.058 3275455.508 3660326.034 2820952.475 4735643.377 4443493.849 4225883.864 2667996.398 2615820.16 4534235.207 3150181.05 3035742.662 2678093.371 3710608.776 2270358.095 3451106.896 3662705.558 5370089.422 3245844.024 3235783.922 2585130.029 3360622.631 3839748.661 4062407.3 3642481.446 5136984.206 5219523.093 5427368.951 4723492.687 706850.1383 779586.0155 411402.9969 907686.0192 424034.6081 370988.7123 2252641.518 2178672.047 3097878.586 1683804.546 2715706.657 2301320.991 4130157.38 3296392.837 3913381.178 3298252.107 3139474.225 3698241.329 4727232.882 2764956.662 2582535.919 2338112.112 1942561.508 3894323.434 4639252.791 2365827.692 2404873.985 4057234.041 3162624.142 5057604.288 3667425.794 4315110.359 4599911.153 2717355.669 4247335.404 4259546.058 3813929.734 5338614.349 4265704.477 4509760.04 3658133.902 2848344.368 4361349.013 4821795.189 5071490.441 285813.6988 362850.3078 818456.5707 1896979.176 C19024 Chlorfenson M+ACN+H Unique NA 343.993 200.6 2 344.014_131.8 0 39235172.79 42703298.94 28664884.75 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24845398.8 15764403.78 26117986.69 16378600.92 21234141.29 39323552.21 336008.5137 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17127962.16 21016912.61 15317171.12 17618387.03 24540490.99 15917133.34 749226.6105 208558.482 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4688441.098 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16524428.57 24468973.83 19756972.53 19775589.6 18508909.1 22554896.3 3504124.055 3724348.833 0 0 3195012.52 0 0 3392526.186 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5186965.737 0 0 0 0 0 0 13492963.58 0 0 3180213.604 0 0 30752892.66 29553741.17 24077530.81 8082517.707 C02740 Photinus luciferin;(S)-45-Dihydro-2-(6-hydroxy-13-benzothiazol-2-yl)thiazole-4-carboxylic acid;(S)-45-Dihydro-2-(6-hydroxy-2-benzothiazolyl)-4-thiazolecarboxylic acid;Firefly luciferin M+ACN+Na Unique InChIKey=FZWLAAWBMGSTSO-UHFFFAOYSA-N 344.014 131.8 4 344.0342_14.3 1822172.702 3975038.701 1248487.277 2105671.27 71568.69795 95188.52764 126318.402 109972.9662 0 109245.7157 97472.81007 99594.70499 0 155543.9995 157062.5116 190563.338 154392.9365 144068.4897 0 112856.0998 137997.0851 133371.1181 0 126666.8742 125314.8094 135676.5487 0 0 173042.009 172254.8072 121841.2273 0 0 131972.1308 146817.748 163979.653 0 143063.5753 134589.2132 0 147609.6703 195815.1577 212901.4393 179660.4329 188512.4404 148297.7402 2194485.72 1661672.948 3443466.589 3983635.121 170404.9659 281382.9283 310679.4899 272366.7834 354663.7272 412874.0648 509438.4734 312649.884 368535.9314 0 234969.02 251041.7492 0 382298.487 215987.645 211550.4831 241204.2238 241184.5265 1357423.576 0 198390.6673 0 308037.4154 309774.0673 260506.9943 297380.4793 437821.4461 510126.5684 450627.3659 398430.6367 455619.9937 400689.9255 364523.5762 281428.2323 221308.8908 0 0 0 255895.5106 251151.398 323313.7142 287162.138 233778.9702 396801.6638 1681010.731 343112.5302 3728707.104 4752730.303 273887.9804 221817.5259 269737.779 272111.3165 248958.8578 187513.7101 275658.0761 171795.4894 312043.1503 0 280467.1374 659397.7646 528756.3216 557671.4438 439320.5081 1130730.101 525469.0009 416278.8856 294237.9243 229426.2285 211887.0095 0 238784.091 254600.0118 239449.9295 259923.4353 195432.3436 0 233798.1023 446496.9493 410056.4571 1464752.758 402019.5983 282978.1939 288595.5387 262049.028 282436.3279 236915.4742 223465.2913 303766.1463 249752.7736 320842.3161 355354.2578 587592.3022 506181.8534 579309.1406 3735859.537 2850602.904 1941566.226 218374.0362 242741.4528 227567.4203 201871.465 244335.4027 215466.7457 254033.2905 221117.8541 306984.3066 314242.339 383244.8013 344657.8688 240724.5501 251070.0264 208074.8956 245309.0095 212306.462 0 235210.5955 233584.3959 250975.8722 260782.7417 332318.1017 370604.0372 400265.5916 323523.5757 263493.1979 213734.5299 221952.6391 217284.0339 229537.2458 701395.165 226144.3566 243582.5394 205495.2916 298604.5783 405306.5509 380879.8245 376330.0242 258234.2752 567743.0209 218247.6322 4604343.7 3482005.015 C11326;C12691;C18982 8-Anilino-1-naphthalene sulfonic acid;1-Anilino-8-naphthalenesulfonate;ANS;Cefacetrile sodium;Cephacetrile sodium;Endothion M+2Na-H;M+H-H2O;M+ACN+Na Multiple NA;NA;NA 344.0342 14.3 4;4;4 344.0555_75.5 0 0 0 0 0 2177852.102 0 0 1346999.127 323748.8416 665738.7304 327462.4118 0 0 190434.5008 181445.2756 178751.2044 0 511451.1298 0 0 591041.5292 0 0 766507.8443 0 0 0 2490318.868 0 132571.6879 0 1082708.197 0 0 0 0 0 0 1133179.6 0 258352.6871 296958.4989 0 602597.1194 1780009.119 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198599.2857 0 0 0 1108003.262 0 0 196371.4715 1893212.301 0 0 0 0 0 0 0 0 0 0 0 180781.2889 0 309208.4951 0 189113.8212 1690966.819 454531.4027 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1405466.205 762412.4167 0 331292.1794 272374.953 231305.6025 0 310298.0566 279649.3082 254184.3366 402080.7734 0 0 442891.5693 2670455.801 3397987.506 141186.7685 0 250411.4236 1589527.528 0 1394628.594 295298.8938 1194902.002 1635133.692 225091.9898 122883.3661 225693.5155 214796.8593 391598.8193 0 444773.8741 548867.8012 0 0 0 0 0 0 0 0 66506.70341 0 377405.536 0 418652.2329 339506.7669 3156320.328 0 58604.66111 1689298.719 1663788.417 1346117.72 0 0 0 254455.7881 70784.89122 0 0 1055096.074 2920192.848 0 0 707185.3703 130384.0559 3363831.849 808128.1654 481808.6969 523932.082 604732.7303 236447.3149 2013110.141 83147.26575 0 1171621.103 243996.0349 278553.3049 0 0 0 0 C11594 E3040 sulfate M+H-2H2O Unique NA 344.0555 75.5 4 344.0938_71.5 1454431.085 2701160.729 1723304.407 1837885.965 696888.0141 595387.909 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 406734.484 612657.4328 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336803.0253 380463.4053 1556180.692 1698943.553 1521037.368 861629.3859 1664275.625 1640269.084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 115158.7785 58338.66168 1371842.178 1436774.895 719289.1104 984363.2358 1287976.837 1313187.184 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 827249.3548 0 0 0 0 0 229597.3332 195055.7532 865918.4464 901055.1993 923406.7572 796379.2554 744643.8024 806570.7929 0 0 0 0 472356.1465 0 0 0 0 0 0 1894866.954 0 0 0 0 1586757.783 0 0 0 0 0 0 0 0 0 4208105.464 0 0 0 0 0 0 0 0 0 0 575587.2959 468777.6226 786453.5841 798585.0159 879724.9188 1322420.505 C04628 Coenzyme B;N-(7-Mercaptoheptanoyl)threonine 3-O-phosphate;N-(7-Mercaptoheptanoyl)threonine O3-phosphate;HTP M+H Unique NA 344.0938 71.5 2 344.2032_94.8 571079.5786 0 0 0 906681.194 1336363.558 183950.8825 284959.6319 0 0 359811.7719 0 0 591498.9994 0 345635.5002 0 0 0 277449.706 306533.993 814143.4141 0 0 882253.7129 681297.6058 0 282809.4171 371987.1786 0 0 268044.304 115607.6497 0 212620.1787 0 297705.0061 265096.8146 0 177114.9063 341967.1695 439160.583 349907.7949 299090.8876 771082.1448 781909.8866 0 0 0 0 0 0 234900.8815 485670.6068 0 0 0 0 0 0 0 321506.9013 833028.4196 0 336292.504 0 0 0 0 0 99348.56726 175620.3135 437832.1518 418055.5152 284247.5488 451157.2393 0 130755.0503 0 309358.4966 0 347668.5931 418740.4255 0 337552.8329 0 138520.9692 0 237466.1817 538534.3999 212998.791 0 730939.4338 1219842.702 833205.5799 0 0 0 430672.8529 393068.2074 174590.9994 213838.0916 670269.6906 153132.0338 0 172437.3709 293499.6961 445413.2729 496372.8983 268647.1538 386160.3916 249262.5368 1207285.504 463602.809 0 0 139518.7405 0 0 366868.5583 241853.558 154561.9055 154653.8181 153989.0856 0 516181.1407 493163.8001 224050.8386 817872.0899 0 697281.5243 273482.3635 576143.6217 0 1138423.624 222214.7657 239095.5283 0 1113075.582 544789.9004 940723.0071 788345.9472 377463.5482 217849.3555 0 0 0 0 153823.8225 0 329031.0661 54880.98124 0 78511.00073 361089.3704 284353.5521 488277.1276 0 0 0 1028387.581 941965.3589 0 0 0 0 0 0 86632.91563 757877.9307 236177.7683 0 0 444667.9546 601034.5428 579116.7289 0 0 917777.615 386627.5983 478578.6107 261201.1736 0 0 691021.6585 760812.4193 633004.8561 258569.5217 0 0 0 C16548 NN-Didesmethyltamoxifen M+H Unique InChIKey=MCJKBWHDNUSJLW-VHXPQNKSSA-N 344.2032 94.8 2 344.2052_27.8 0 0 0 0 0 0 717368.4352 1455801.678 7631513.338 0 0 0 0 0 0 0 0 0 0 2402986.072 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2598270.338 0 0 0 778741.5413 0 0 255015.8484 0 0 0 0 0 0 0 0 0 0 0 0 4593142.163 0 0 0 0 1078123.55 0 0 1320769.772 0 1314030.983 0 0 1544456.775 0 557936.1492 0 0 0 0 0 1416843.178 0 0 0 0 0 0 4809413.176 0 0 0 4100987.192 2550389.667 0 0 0 0 0 0 0 0 0 0 0 0 0 6310984.438 0 0 0 0 3396748.059 2525955.66 0 0 0 0 0 0 0 0 0 0 0 0 3534236.404 8223093.28 0 3621560.85 0 6689592.638 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 814854.824 1183583.056 851279.7625 1180471.681 0 748388.1389 0 0 0 0 654542.595 0 0 0 0 0 0 0 0 1106800.902 0 0 654415.2543 0 0 0 0 0 1037346.689 597715.3728 573687.0238 0 0 0 1074126.225 660231.789 576778.8347 0 0 0 0 - - - - - 344.2052 27.8 4 344.2274_30 0 79764158.76 7391726.786 9138331.887 28362203.55 27834882.85 2489810.258 0 4779988.851 1906153.559 349673.1855 1491902.087 2376076.735 0 605471.4784 1206490.424 0 230552.6924 7152500.034 903020.6188 1223453.969 1926947.568 0 70175444.94 27381708.48 29057340.12 3434439.354 8455696.759 0 39053151.39 2717368.556 42649057.89 0 7115338.544 9996991.315 129883579 1139273.749 5408047.292 241044.5063 1186685.948 1662866.121 17246989.61 24291722.57 13037091.2 25923420.44 26984825.75 4801830.577 4348203.304 59888291.92 39994193.96 8523689.544 10649093.79 13630446.95 13400923.19 8481759.203 27505897.84 7102440.159 5893747.898 6930430.588 6412019.707 5862098.961 8312205.049 9315383.472 6648940.193 7621068.998 6384429.238 25508897.55 6422827.948 6958087.648 6580916.146 9429505.692 7269406.226 13340946.68 13585986.15 9627719.869 5848115.607 6925251.852 6377218.195 6106944.808 5864559.756 63290523.21 7504025.48 8415296.204 37148092.87 5989092.72 176139492.5 7059242.283 8230001.204 5859484.237 5801574.091 5618320.875 8891962.943 15690976.65 16263651.82 8296503.389 7861684.008 38342553.34 74004528.59 7580969.764 8022622.99 20103462.83 19716898.35 8252910.852 1128551.201 2939457.849 1048333.12 3785209.919 6959433.472 6734862.948 4036140.433 2711484.36 652368.2713 5441737.067 3884589.16 4331327.351 2780080.244 5012345.718 6374473.371 4754882.031 1824303.302 20908058.67 19976715.38 3018902.307 3467933.765 2764085.01 4823820.484 2302251.033 7200908.419 6822441.402 0 19522646.04 115738968.4 10945182.18 79322137.07 24607221.23 9596134.677 5476519.233 8035807.044 13443625.76 3554413.073 28169029.67 27602474.97 8331235.871 5180531.904 82096145.32 28866458.54 7440945.353 5006890.121 7283223.416 7467696.11 2064752.81 1873253.26 506445.7029 2414472.341 1535081.915 1407432.194 24358363.57 22283137.38 40464226.34 134734676.6 11739854.96 6628480.012 77743362.82 21647507.07 27606254.23 8954470.616 8105632.462 7786601.057 7282588.711 5637440.649 4249748.251 12469840.93 3482603.34 95497633.63 7905661.055 38121436.74 2984919.246 6538330.485 5006421.745 2630592.468 2506958.516 1827139.718 3317051.501 5894749.719 3629374.207 9131941.96 9464481.779 4856981.441 3726217.129 37973888.87 1160431.032 - - - - - 344.2274 30 4 344.2429_14.8 5257669.417 7433365.893 65146260.74 63831374.96 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 57453612 56646964.39 5044489.388 9058326.641 69809675.7 69273085.66 1992214.95 2506096.352 0 0 2056336.797 0 4461427.789 0 0 0 0 0 2005811.653 0 0 0 0 2094132.819 2039087.978 0 0 2567170.918 0 0 0 0 0 0 0 0 2151687.807 0 0 0 0 0 2118819.123 0 1984386.301 0 0 1914341.654 70844139.87 68872227.67 8400854.098 8541474.917 70937250.46 66617896.8 1580245.914 1610708.113 1035115.446 1068433.151 1069649.846 0 0 0 0 0 0 0 0 0 0 0 1189069.527 0 0 0 1042138.175 1114689.516 0 1191969.847 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1002326.037 0 1044611.36 0 62584262.18 64076675.98 7287092.322 6128017.824 63148690.76 63642785.13 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18895659.27 0 0 0 0 0 65362234.56 64767486.24 6076960.193 6571420.817 C07785 Emedastine M+ACN+H Unique InChIKey=KBUZBQVCBVDWKX-UHFFFAOYSA-N 344.2429 14.8 4 344.2434_121.2 552715.9157 2748505.198 6377993.062 4921311.22 0 0 0 172840.2501 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229505.3909 0 794241.274 347549.2576 0 0 0 0 0 0 358025.4994 0 0 0 0 0 0 0 0 0 0 0 0 0 2230509.911 2039977.899 677862.9491 6603282.971 3211274.812 3347609.396 1372255.71 1323380.056 0 0 1129127.819 0 0 0 0 0 0 0 0 0 0 0 0 486414.189 0 0 0 1112574.148 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334041.1413 0 0 0 0 0 1541141.651 1431886.407 1510851.088 1792345.098 3395104.056 4200131.082 1559097.773 1200620.737 0 886246.6537 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 982472.2926 1233853.305 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1002760.898 0 0 0 2953395.717 3142169.719 1280731.351 2239154.602 5855395.976 5056999.014 542421.4655 0 0 0 648724.5092 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371615.9108 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202320.8155 3224668.166 2775719.487 974014.0957 1095835.042 C07785 Emedastine M+ACN+H Unique InChIKey=KBUZBQVCBVDWKX-UHFFFAOYSA-N 344.2434 121.2 4 344.2795_21.8 25317951.93 24552044.83 25649162.69 25610271.73 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21883121.97 20983152.41 21439899.31 22815332.32 34678095.61 30821092.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3366223.29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 35339586.92 32561441.57 21505067.31 21216815.87 34321257.28 35976477.02 0 0 3436887.396 0 0 0 3399440.383 0 4037497.138 0 0 0 0 0 0 5720988.036 0 3529965.176 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3421212.729 3501000.401 0 30123223.37 33186892.22 23503433.44 18034094.1 26738179.4 27398061.71 0 0 0 1192539.401 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1193571.318 1187841.786 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28160203.99 25481832.5 18742498.06 39701550.29 - - - - - 344.2795 21.8 4 344.7215_51.4 1206004.214 16712419.95 4201645.236 3868756.134 753187.2043 375479.4464 1023628.222 1255500.025 998994.0869 2023844.593 757132.7031 917185.375 639911.9268 881823.6445 1022108.997 2354029.418 0 798439.0163 965970.9342 1066671.442 901079.972 1904504.217 0 1136227.885 447457.3619 0 647464.7276 2260233.079 1083193.267 0 1298709.035 1235734.002 0 897617.0555 0 604125.6017 0 906060.6875 351241.7548 1870074.311 1433914.301 1845265.304 2351585.373 1185645.212 0 477955.3902 8040754.348 5955730.394 8417829.301 22257449.68 4662532.195 1699993.593 1208178.718 1061369.683 845666.0989 1091859.406 1015377.304 1638614.501 1083603.409 1307379.632 0 1151342.521 1720169.818 1157352.287 1139506.001 0 1211024.245 1601701.847 1466459.32 947846.8534 1567870.592 1243564.363 1007023.388 947183.6076 1343862.657 1258613.648 0 968458.2523 710180.2491 0 1120926.106 1280859.678 1046687.982 1646193.908 1237259.455 1162758.945 1352074.982 1408332.68 1233069.932 1115115.123 1209962.913 1025737.942 832911.0519 1045623.878 1512346.502 3999538.031 17346259.89 8091114.072 5465700.352 5449043.213 525446.3498 1264618.39 6235791.599 593665.0569 0 826639.5716 1628057.05 621330.7108 873475.7266 0 1722846.545 759616.3705 1174323.201 867652.6065 1079851.858 978855.9591 780304.9935 1552544.986 1251936.937 1373258.466 1161673.807 0 511237.4417 0 938233.9189 1220822.537 1427537.72 1227073.783 692809.87 865132.7511 1089796.958 0 0 357343.2473 0 774475.1777 777309.7359 1149043.892 1084168.422 892346.1337 0 781475.7452 8107610.105 8013795.763 15984771.23 13168240.51 5012156.836 9527138.947 0 0 754262.4751 914168.5181 1326835.917 0 1047932.538 814645.2829 873305.108 1215880.245 1565581.6 727083.3885 833491.132 1336439.172 2200195.742 0 2895868.145 684432.6669 0 538692.6517 1862300.807 1528869.297 1408738.024 1207848.287 0 967187.9681 1160309.342 0 1310698.156 1501060.817 0 525831.4697 698519.5209 540026.4265 2354639.552 662441.3704 1039336.276 615624.1253 913087.11 856202.2254 5312985.851 13333756.86 1231336.655 - - - - - 344.7215 51.4 4 344.7291_55.9 3215996.667 11379038.89 17697291.87 17589477.5 2085992.848 2471145.989 2061671.316 1854190.37 0 0 3498650.31 1524539.503 640593.2191 2177397.067 1761906.076 3234712.398 3265785.361 2047325.059 2680156.703 1996642.221 1418513.673 1518143.318 1678802.903 2824568.687 1189431.566 1189358.456 2195263.625 3268636.624 2043942.937 2675045.835 0 2415182.699 1557044.503 979313.6604 3199776.702 1804890.83 632342.6705 2007406.624 2576604.028 2644138.687 1682712.869 846862.7107 1535086.588 4367981.39 1563146.492 934198.9374 11578619.75 15258529.71 20944520.1 9882903.653 23572451.95 21535571.57 2690676.048 2133391.889 2490697.871 2603894.685 2752709.05 2350109.854 1967522.473 2261644.854 2419178.362 3449630.07 5155571.182 1912298.701 2355789.058 2236351.827 1921154.682 2010298.056 1746637.672 1444565.3 1487246.528 2677778.442 2119285.552 2166308.464 1954884.68 1476322.781 4221373.033 1751892.053 1517912.886 2363605.789 2771656.573 1751935.877 1256191.48 1648476.437 2717110.728 1866178.649 1841384.229 2024007.296 1747391.62 1023454.136 1537455.607 2795224.821 910549.3312 1170965.415 19870408.03 15526813.99 8336481.981 15546884.87 20852430.69 20311748.68 1837170.151 1779059.241 2738165.301 1813103.837 1710149.409 1765376.522 1151560.124 1328704.988 3103260.117 3127754.858 4231884.102 1853334.437 1148549.957 2140985.54 1408538.958 2954566.401 1759782.688 2403998.579 1773109.797 1819446.649 2066791.252 1848183.672 1368399.283 1752759.093 2635167.722 1421873.772 1961875.764 2051238.399 5999038.064 1500101.523 2386111.334 2643966.673 3527470.258 1293098.865 548054.5037 1790253.457 1117495.879 972936.1826 1423715.01 2901130.439 2156381.97 2020714.462 15067728.1 15492623.65 12612568.46 8144967.706 20080548.78 15402591.74 1572200.851 1543919.705 1040965.734 1260254.49 2555586.058 1303497.467 1069759.64 1372444.821 1866898.754 2519813.388 1693788.93 700440.5067 2765655.227 3252025.73 3811850.154 1632065.691 11358325.44 1817434.45 2216378.011 1896237.921 1559850.478 758411.4161 3085546.767 1647746.903 1545825.255 754638.7106 2242775.498 3848751.403 1817998.571 1335154.245 3272406.489 2882286.789 1428794.262 570901.1866 2333321.776 2822723.712 1901100.811 1140142.219 1047067.669 19551347.53 18014462.79 12109865.23 1776879.046 - - - - - 344.7291 55.9 4 344.7919_70.9 0 0 0 0 0 0 401868.2066 648862.2833 0 0 4832761.002 0 417269.1802 442324.8099 370179.0242 318444.8473 774811.8843 360076.4925 0 0 0 587779.8762 0 0 0 0 0 0 317754.631 0 199033.5371 0 460524.1759 0 0 0 0 0 326319.548 0 551825.8444 0 448147.9142 0 0 0 0 0 0 0 0 0 0 0 0 0 622408.1056 582774.1295 0 0 0 0 0 0 0 0 545177.7634 0 247702.8676 0 0 0 0 0 0 757924.4564 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 919467.4921 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263431.4903 0 0 0 0 0 0 0 1199381.112 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2437414.572 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C19212 Bromochloroacetic acid 2M+H Unique NA 344.7919 70.9 4 344.8618_67.6 0 1442792.732 879017.7134 0 1788512.486 1318129.747 0 0 0 0 0 359551.5929 0 0 0 0 0 0 223260.043 0 14621.50569 0 37408.62269 65917.54447 0 972320.2206 0 370335.5618 0 35692.13045 0 0 0 0 51089.89471 0 73992.11679 220709.4489 0 15532.5083 593263.854 68811.15834 0 0 1158507.282 815235.6427 0 0 1219494.775 3751652.211 3173188.811 999051.6615 0 0 1811408.854 178937.1115 0 0 0 0 993757.7844 0 0 2566402.654 0 0 0 0 0 234082.6986 179529.4954 384642.1514 0 0 0 0 52074.43229 0 0 0 0 1010340.988 0 0 11384.99737 0 0 290297.8382 188532.5961 117661.007 122562.7976 0 1251192.366 0 0 167525.4793 0 0 713581.4772 1474306.324 242198.1367 0 0 288582.3099 1250843.675 215571.0604 277132.4973 0 0 0 0 0 0 0 223355.3548 355754.421 635867.9048 309065.1702 0 1164937.051 0 0 0 311329.6255 555878.8667 178660.8065 64055.33074 1035049.713 0 39693.6273 735382.8231 49439.13445 59396.59021 44634.50721 0 31145.49217 0 37930.60024 171914.2346 79133.96035 0 0 232315.0005 0 3070199.525 0 0 2616028.562 0 0 3526829.679 0 0 0 0 283569.9584 0 237183.6862 77067.23594 41177.43254 0 95168.48413 3565206.977 199198.3355 125256.1759 0 0 0 0 222504.0483 0 0 0 0 0 0 313166.996 0 0 31081.19632 0 0 82050.50989 219639.017 0 0 0 231625.4606 0 2265154.993 0 - - - - - 344.8618 67.6 4 344.8658_65 17742809.64 10083265.25 14585206.45 13420023.66 29710696.16 29741169.87 36532979.33 35859535.66 31581937.41 34850747.2 35196759.57 34335297.65 25500516.83 34070541.3 35464280.97 34854741.36 33475196.33 35266721.87 34712627.77 35488396.52 33777266.68 37651209.28 32493292.53 37693641.99 29258367.99 33043452.58 34519256 32365305.33 34821506.68 38446498.95 34796866.11 37168687.92 30957986.52 39670765.12 35757365.24 33617979.58 33248721.05 34593280.08 34036837.63 37006211.56 36223099.42 35893789.39 37194346.91 39588499.45 33013604.08 30120998.92 14694969.47 14601196.86 8842250.401 14915041.41 11109706.42 16434516.42 30343074.31 34349725.02 36966494.49 28152569.83 31998184.04 38774501 37704150.63 34141121.29 38982797.5 34577591.06 37962184.77 39687183.73 35453259.41 35841816.8 36964683.5 37290109.8 32900227.07 33723951.74 35268827.23 31098615.73 27624190.87 27753869.56 31278911.62 36122890.13 34262743.55 35667642.23 36299848.92 36780878.42 32944431.93 34819437.48 35943210.33 32854340.21 36700960.06 30191209.75 34025087.55 35947250.37 34988702.82 35585998.76 35257625.88 36848501.98 29006948.72 26944760.15 15568591.36 15703718.57 9822158.238 12120556.53 14534743.61 12006981.27 29787994.37 29383178.04 37755588.29 39403796.78 31428139.06 36738348.75 38312850.74 38674292.92 35420281.15 28397053.76 33658960.56 42263588.66 40469584.24 35776406.1 35914513.09 35172885.77 33653446.13 37137090.08 33698056.2 35119512.77 32553348.68 30444791.71 34953720.52 34741764.27 32146451.74 32595590.89 37060275.75 31250057.21 34412756.01 30525570.76 33151673.94 31194016.17 33289212.34 35503317.41 30702718.93 38229752.34 35046263.16 33272237.62 33100047.17 33087367.7 29600208.59 30330530.94 14226306.19 19780749.33 5680163.098 12020434.11 19798204.38 19691651.31 28380297.18 31615844.86 36933198.35 40183975.46 35421265.76 33145344.33 37166040.75 33547749.94 38058895.05 37497518.91 35541818.45 32954282.6 34203649.41 37644954.74 31352621.62 35108919.73 32377284.74 33772566.63 37373472.4 26802380.73 28516702.51 34101571.04 34800660.71 37920615.17 37546078.53 33251061.64 35238756.55 32813197.78 37395757.61 36329877.71 23163973.38 33868006.57 34382804.63 34456113.32 38625567.53 34778658.32 31506724.48 30854967.44 31305417.51 13648020.29 17655443.04 13807923.69 14131014.22 - - - - - 344.8658 65 4 344.8907_57.1 1389347.341 3494859.323 5087066.603 2926470.359 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3209422.169 2892588.838 3812592.837 4949807.705 2667425.667 2726142.218 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1863494.295 1780053.499 3390867.826 2816944.458 2528413.087 2437436.587 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2395551.758 2468389.611 3001035.4 3322680.343 2872560.81 3512433.852 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3119108.525 2854088.131 3972132.678 1301260.881 - - - - - 344.8907 57.1 4 344.8997_70.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1386047.117 0 891990.0476 0 0 0 0 0 0 0 767930.7765 648697.5749 0 0 651822.5912 0 0 862456.7047 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304951.9769 389266.467 0 0 0 0 0 0 0 0 3063967.435 0 3654802.887 0 0 0 0 0 0 0 409325.7272 390710.0976 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307423.4593 480743.2038 0 0 0 0 0 0 585917.9936 0 0 536790.9177 425152.9336 0 0 0 0 0 0 0 784162.3163 0 0 0 0 519659.1147 0 579928.3498 0 0 774993.8957 0 0 0 0 2958119.071 0 0 0 0 0 0 0 0 565494.5525 664215.701 810845.1129 0 0 0 0 C14194;C14196 3355-Tetrachloro-44-biphenyldiol;2356-Tetrachloro-44-biphenyldiol M+Na;M+Na Multiple NA;NA 344.8997 70.6 4;4 344.9487_237.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185081.0431 0 0 0 0 190447.1248 0 0 0 206027.1278 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277330.7067 0 0 0 0 0 0 0 509366.9974 0 287529.8599 0 0 248073.4076 0 250717.7713 0 0 0 213275.6799 0 135763.6139 0 0 484101.4639 0 0 0 0 0 0 136342.4274 161107.5545 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181542.7432 160044.4498 0 618117.4043 0 0 0 425634.7293 0 330964.5574 0 0 0 251673.6305 146400.473 0 0 0 503871.5089 0 0 448161.4076 231126.4355 735764.173 0 0 0 377308.1272 0 347650.0511 0 222155.275 0 0 0 0 0 0 0 C02791;C14419;C14712 34-Dichloroaniline;24-Dichloroaniline;24-DCA;25-Dichloroaniline;1-Amino-25-dichlorobenzene;25-DCA 2M+Na;2M+Na;2M+Na Multiple NA;NA;NA 344.9487 237.2 4;4;4 344.9561_55.2 9898746.885 7754764.518 8778424.613 9245095.295 11305297.96 14776225.77 5435616.848 3810955.272 10117460.31 4674712.496 7201319.877 4723211.613 4760322.835 8410000.847 7165804.176 7962710.643 12436243.47 3375509.125 3233023.705 3083836.616 7644205.101 9970421.348 10561751.76 10075477.46 10305765.97 10244485.02 4353429.543 6844952.227 10576488.54 11841003.77 5019975.593 6635349.779 6237723.809 11174593.11 8438238.311 8371167.708 7350110.107 9723616.625 10528586.96 4594646.496 6907043.377 10667079.83 7873915.85 9396925.313 12811130.19 11514450.84 8449864.321 8304461.317 8318086.895 9148105.987 11930392.51 14778133.98 12514930.11 11939441.79 9868783.15 5803806.283 6607725.237 10959115.63 4744785.043 3553797.31 9954371.52 5343183.262 5796560.61 8059473.482 9044731.584 9173399.62 3169614.848 8772021.203 5947889.276 8707564.969 9448951.632 7229409.966 10288041.01 10038445.13 5476757.122 7731911.772 6869549.88 3918033.173 5639480.845 5986831.135 3789266.342 7168159.855 8191482.507 8580539.296 7057280.543 8249883.72 8413611.005 4978534.991 9322964.516 5931997.574 10288183.96 7833233.019 9941009.181 9838266.042 18387639.16 13500718.26 8336822.644 9216859.711 13080552.02 11905269.17 11122278.53 11772911.78 7396079.21 6408973.901 8178873.31 6834100.929 5270548.301 10606219.81 8106356.786 3981690.757 5712653.405 5764271.608 9734477.131 3834136.068 6048100.533 3322377.045 6742092.522 10288134.64 9435991.483 5717625.157 9817542.107 11453366.35 5397115.766 7005767.73 6032701.932 7756548.598 9722663.259 11096187.73 9212020.803 5816010.733 9006670.349 9320711.966 5786053.168 9168756.07 7448973.051 5871976.323 5822029.564 7874281.973 5951262.755 11226733.35 9557071.151 9296170.668 11722179.54 11916619.8 9222228.291 7196076.194 9603214.046 8727804.482 12266952.4 11666743.82 7512756.39 6949457.365 8371591.434 8755766.456 5776431.141 8333684.471 12077811.42 6956237.095 10383670.01 6018537.072 7696229.248 6659325.749 5883211.026 7148560.633 11448313.3 9345773.95 8853586.301 12074254.4 10567537.4 7909259.516 7614693.215 9591873.658 9530127.931 4291947.779 9975445.807 9129395.693 10297254.23 9658478.365 14591619.11 6873417.447 8071427.617 6573344.649 9071190.377 5347060.685 6016452.971 8381115.588 7376127.694 8281492.661 9091388.367 8964673.513 7878540.658 - - - - - 344.9561 55.2 4 344.9699_66.8 1740387.603 1518346.468 4314248.841 4356843.217 4175760.065 3220778.991 0 9927843.477 0 7113477.934 5130760.944 6042299.052 941942.1015 3379443.81 0 1138070.294 0 0 8051803.474 7214779.243 2312435.363 2565206.296 3212490.225 1889197.039 3906478.939 4250656.646 1102604.994 1194626.348 967015.4416 0 4560172.852 3483361.125 5169452.412 605533.6463 1038426.25 832435.362 638691.6026 899163.5343 5507260.814 0 2563324.161 1888366.426 4457307.515 5016885.258 3791529.793 3701027.676 4920616.38 4794585.585 1989370.348 1876252.628 3120849.93 1947690.418 1101423.982 0 1183566.821 3818305.763 3648809.365 0 0 5104068.909 0 10075424.47 7937718.737 0 1303149.218 0 6546290.706 1235091.109 0 0 925671.9086 5443881.719 1147977.769 1050297.264 3891848.469 2793988.081 4112523.631 6377912.261 3649454.723 5262067.146 5173084.105 7107095.678 1508797.295 1806081.898 3470398.806 0 0 6541806.183 1033024.269 5030383.992 0 3398194.13 2379702.785 2454220.963 0 1929805.725 1790209.117 2025650.273 3589124.081 2977281.763 1293447.037 1291831.837 1492016.127 0 1070632.161 0 3544876.22 0 1258145.482 0 7049636.679 4839845.596 2555140.504 0 0 7349371.643 0 0 0 5242354.623 1427459.297 1174717.464 4483746.727 5383173.393 7202808.922 1633943.441 1568843.265 1755595.379 2011025.897 0 2103828.44 1166605.258 3744469.385 0 2673049.676 4685055.706 4854052.678 0 4869908.715 1541505.848 2748944.71 3223618.399 2864711.804 4785002.801 2147423.371 2176817.026 7305078.751 6602667.861 0 2070918.978 1938595.531 0 0 0 7923045.146 2267105.226 1687317.527 1810043.219 0 478902.2456 3241676.603 3781712.113 3072410.558 2201969.109 3828499.563 2329452.496 1558850.022 0 0 3114489.734 2525150.04 8207033.06 371779.0815 4562726.238 3173594.231 3094429.689 2430157.837 629361.4269 0 8552011.954 3358991.166 2126862.457 4108786.202 3597044.879 2199810.515 4418454.866 4928506.774 6281181.836 6905664.282 1959595.156 0 C18405 Prothiofos M+H Unique NA 344.9699 66.8 3 345.0005_51.7 0 4193760.273 1032345.749 531886.3118 0 0 2357324.484 1421905.411 0 0 0 6237041.045 2791483.626 1944843.006 0 0 0 0 0 0 2491617.738 1590046.919 1297937.245 1489071.28 0 0 2052785.94 0 0 0 2268053.25 0 1815147.788 0 0 0 1023514.647 0 1454010.316 0 0 0 708117.0905 1364787.89 866463.0544 1911008.675 0 644626.2714 5209863.367 9551797.353 0 0 775420.0369 801530.5202 2499991.821 2019141.26 3183328.892 0 0 4729107.136 2061670.043 0 0 1160336.696 2789161.909 0 0 1349564.712 0 0 1161726.788 759580.8901 1620080.939 1956751.306 1531447.758 0 2015210.214 1415088.213 1915694.287 1817592.644 0 0 1981496.923 1565979.224 1535394.105 0 943218.1441 0 2953373.857 0 1359501.293 1720873.649 2554638.987 0 0 0 6631863.326 8636250.067 0 0 1214470.743 1545642.879 2211511.47 1033284.18 0 1594287.865 2623573.134 1521062.178 1010015.22 0 3385862.388 1489949.043 1428425.619 2246470.503 1717712.409 0 1735400.425 415988.0617 0 0 1373365.69 1882388.392 1676822.902 1904427.791 0 2769231.704 0 456625.9819 5670529.973 0 757076.7607 0 0 0 0 621431.857 0 0 1143966.693 2062873.37 2491342.204 2066617.119 0 5849530.651 6833588.271 4396442.508 3163909.773 0 1109132.435 1309991.49 1591209.118 2245591.64 4824435.462 1613061.007 0 1192995.023 2404212.697 0 2328111.961 0 2082354.557 0 1214899.698 0 0 1629823.358 1632417.273 1639435.963 1562353.099 926031.6402 1746928.126 0 7427782.814 1265160.227 2295413.891 0 0 0 621657.0393 1212720.529 0 0 0 1647309.368 1392468.126 1533838.628 1288222.419 0 412254.3565 5510715.557 0 C00918;C10394 Chloramphenicol;Pseudopurpurin M+Na;M+2Na-H Multiple InChIKey=WIIZWVCIJKGZOK-RKDXNWHRSA-N;NA 345.0005 51.7 4;4 345.044_63.2 479471.0021 0 0 0 184109.5392 0 0 0 447135.4853 109207.7104 0 0 0 0 0 0 52659.00516 95005.13745 0 0 2835302.498 0 0 0 0 172326.9706 272694.7113 0 1958929.017 0 0 0 0 0 0 0 404993.7586 0 0 0 0 0 0 0 0 3131931.801 0 0 0 0 0 0 0 714894.5769 0 0 0 0 0 0 0 0 262600.6561 0 0 0 90592.58006 0 0 0 0 0 0 0 0 0 0 0 0 1193467.697 0 0 0 2177255.189 0 316496.2354 0 0 0 0 0 0 0 1538152.44 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1981200.465 0 0 0 1704890.178 141345.1329 0 0 0 59535.82673 0 151251.3799 694896.0393 0 0 0 0 0 849292.4615 0 0 0 0 0 1294266.178 0 0 0 0 0 0 0 0 0 0 0 181823.568 0 466106.6115 0 0 0 0 0 0 0 282573.1571 0 0 1255197.189 973957.2768 852828.8347 0 0 0 0 269909.0836 0 193362.3842 0 0 193857.3433 0 0 0 0 598604.5847 431604.4525 0 0 0 0 0 0 0 0 0 0 C00364;C05513;C06677;C13833 dTMP;Thymidine 5-phosphate;Deoxythymidine 5-phosphate;Thymidylic acid;5-Thymidylic acid;Thymidine monophosphate;Deoxythymidylic acid;Thymidylate;Urate-3-ribonucleoside;Uric acid ribonucleoside;Toluene-4-sulfonate;Tosylate;NS 1619 M+Na;M+2Na-H;2M+H;M+H-H2O Multiple InChIKey=GYOZYWVXFNDGLU-XLPZGREQSA-N;InChIKey=MFGPUMDDJCTHOI-UHFFFAOYNA-N;InChIKey=JOXIMZWYDAKGHI-UHFFFAOYSA-N;NA 345.044 63.2 4;4;4;4 345.0476_67.5 9584732.428 4111795.292 4661778.153 4746254.186 13487217.86 12558221.54 5826639.5 6499732.187 7089752.267 8549665.681 9056056.476 7646934.036 6408671.938 8426511.249 6701034.987 8285903.076 8181256.437 7175696.959 6736871.984 6584068.986 7883070.575 10629637.34 8173521.995 8364718.22 12609634.17 12215945.98 6838596.516 7238611.078 8895181.007 7422236.075 8748943.402 7726513.161 8168549.025 8279070.302 8349459.218 8008164.999 8860047.915 9010010.027 6728460.71 7698270.084 8588854.862 10977154.02 9888242.697 9428762.375 12861843.71 12349913.47 4113061.547 4569592.947 2534940.887 4700982.802 13175332.28 12592776.23 9112073.165 9582737.988 5942316.358 5664816.667 5651957.283 6433606.934 5706955.714 6261661.634 5848599.408 7389637.051 9354182.61 11547164.65 9355283.286 6669639.992 5571762.986 9411884.616 5852357.931 7079779.939 6877133.004 8093775.302 8584545.761 9280909.69 6914493.175 8068775.076 7217276.214 6421542.041 6657413.656 6835655.239 5959840.097 7901043.601 7791549.361 7717706.221 7821051.307 6041022.935 7224823.084 7417554.388 8406616.329 9818028.646 8382031.242 9610538.02 12221019.99 12192705.01 12360509.25 13592289.03 5216223.827 5668580.309 7346285.311 7346200.528 8869427.033 9097985.753 6127844.111 5117422.247 7113717.778 7133806.47 6422105.653 8321820.4 8302471.891 6791948.422 6402141.906 4979355.512 11198557.85 8599647.869 6951874.823 6791424.661 6345335.225 9427893.218 8420549.221 8867892.004 8244187.075 7647025.547 9238065.541 6963199.01 6303602.732 8184566.918 7277097.994 9874456.772 11234777.74 6547254.604 13258250.87 8579471.605 8479549.678 7619473.11 11887860.74 8643781.634 8515963.674 10853677.72 9210973.836 11913789.46 11995263.15 11754478.86 5034080.532 5201726.702 3180719.821 3736723.457 3063119.976 2663748.863 7207014.303 7536697.56 8691618.576 6115756.524 7185763.517 7406178.76 8452206.894 9761465.687 7910452.201 9354377.862 6826970.941 6863374.466 13049417.07 11824862.97 9048544.966 8598708.048 6808869.55 9098227.641 8577330.244 7097656.873 6922926.94 10098907.11 10508918.42 9422936.472 7125296.159 9752033.197 11180097.9 11322680.44 10954272.4 8501224.28 10058999.78 10943239.6 9557505.339 8486910.925 8916292.03 8700891.48 10395351.92 8471096.153 8796666.575 3781775.454 3820935.772 3972397.732 5857065.648 C11719 L787257 M+H Unique NA 345.0476 67.5 2 345.0753_81.2 5063263.571 1386295.115 1124560.242 1523235.571 958403.1428 795441.2007 102679.0914 618446.8066 3163371.551 2821226.676 3066299.566 4769732.252 5229398.62 2596102.878 2083599.127 5171149.237 1947363.007 399219.4747 1416656.304 1526090.759 1376122.279 2691647.342 1752737.386 1528013.608 708020.2112 595380.122 2251967.597 1461315.009 5640410.773 1859380.769 2670625.796 1216670.601 2376024.838 3110604.852 2696082.281 1999844.468 3747103.292 3482435.042 1046286.079 3323801.231 2325459.032 5314145.354 2948010.247 2205366.651 640336.4185 655026.2923 1549110.842 1178516.68 1622323.295 2053821.528 0 1304246.328 0 0 2007012.361 0 1390572.869 1055808.509 1307559.061 3570964.054 1098908.412 1752957.373 8679940.424 2059730.188 2052320.896 1050678.734 0 3017594.949 2250011.729 2412651.858 1628828.038 1407863.867 0 0 1771188.362 2722576.087 1396193.474 1703738.516 1894304.244 1840366.535 2368510.148 1433771.582 2389506.115 3556549.733 3067247.715 6019960.304 2689380.875 1657299.244 1996796.417 3656703.316 1082385.129 1191664.302 818567.2225 0 1726602.648 1578741.151 1808122.697 0 718934.792 0 0 0 2417134.804 951431.0125 3434834.935 1319163.845 2584681.136 1110861.995 1746961.9 1836449.828 3876706.076 904241.3701 2282101.175 2228308.679 1625175.244 907401.1546 1209439.402 1512378.169 2370677.749 3641047.522 0 0 1867482.379 2365865.419 4030582.103 2347425.801 2354157.073 2163594.915 6332114.231 7707390.061 2845834.015 2412356.888 3652050.047 1781740.561 4512047.741 1461266.201 1260111.308 1629509.432 1939622.083 1431215.107 661469.4767 625362.9794 1001245.099 1096231.74 1346890.827 911254.2632 1087359.854 982003.7038 0 0 1221929.874 563595.2283 1317638.188 438169.9128 1732438.123 1907169.032 2408101.186 5029797.893 1681359.04 3193185.235 2913273.928 4433533.677 2115035.163 2211693.348 2034627.862 4002489.437 1304224.387 0 178392.1511 2340095.157 1639869.523 2880790.331 707635.6107 2079632.717 5086344.062 4001272.336 1782590.831 1551949.403 5598229.5 1620737.071 2822110.084 2493835.224 2254755.855 2131343.377 3364933.697 512492.8058 504132.5592 1075837.024 1065601.157 2570766.034 6673202.264 C18496 Oxadiazon M+H Unique NA 345.0753 81.2 3 345.129_36.2 2476798.214 0 881460.9479 1002255.684 2051586.266 2940845.482 0 0 96383895.21 3067512.969 1597679.016 6357238.446 5190529.408 695573.3951 0 0 800507.5289 0 932105.0389 8248385.314 1455000.343 4615395.285 234343.2383 1216010.964 2282885.139 1704776.362 16687195.18 494410.8065 0 0 1665685.746 0 5016446.83 1358695.015 0 0 0 4005578.906 2470036.832 1039951.822 0 6258845.197 1190827.164 0 1615382.683 1908689.627 340766.9135 594098.8822 0 0 0 3232195.978 1377993.379 1613275.679 5034189.321 1617213.022 27020401.57 0 0 2922967.876 3977845.931 1154536.51 0 0 0 0 0 26954331.95 40608788.53 0 3487778.528 2435688.927 0 1778210.736 0 0 4089979.79 0 0 0 915594.5954 4289407.549 2261255.254 13462329.48 0 6324160.553 8534774.591 13877625.34 0 5265366.748 9121498.253 2386302.376 5238240.182 6021880.134 2710074.374 2029269.957 0 0 1640399.273 2279131.299 2176589.068 1868352.329 5574803.052 2724871.49 0 0 3089836.018 1270017.493 2362142.871 97023774.76 9829363.176 1251573.032 1289527.246 0 4803642.272 2311648.151 1249797.246 2477540.684 3941185.907 2127500.204 1817636.209 1903549.884 2008163.168 1501328.495 3480052.186 3145921.705 1788515.63 3397893.565 1250369.762 0 4288399.345 2556672.764 0 0 0 1751098.691 2479123.541 2485462.733 1555878.712 0 2413003.538 2426269.27 2190859.466 2265033.92 0 0 0 0 0 0 0 4991649.399 0 448945.689 4911862.99 1179105.958 0 900831.5555 2382003.523 0 0 4465718.329 2655143.584 0 0 10575541.38 37271718.23 0 0 6603538.721 0 14734772.57 0 2870886.782 8984749.515 6087108.492 19214155.36 0 15484077.28 2287950.667 15545354.66 0 0 34703625.17 4844931.875 1165108.012 734365.1613 1784687.971 0 0 9006753.317 - - - - - 345.129 36.2 4 345.1371_35.6 7120686.933 0 3215268.696 3299960.38 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3621698.627 3137016.56 0 0 5574174.205 5070731.843 977016.4413 1031793.757 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 790738.4545 645106.3838 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 947647.3975 0 5000141.044 4436009.196 0 0 5269336.233 3981571.721 1118607.416 724828.8237 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 765161.6554 1113918.406 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3224564.859 1053666.252 4605404.808 4303477.931 0 0 3777669.973 3969283.194 1412024.662 951048.4665 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1045116.801 1070778.295 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1060733.355 3839790.282 3838764.102 0 8121102.78 C05399;C08254 Melibiitol;6-O-alpha-D-Galactosyl-D-glucitol;Clusianose M+H;M+H Multiple InChIKey=PYZZIILDSAJNLZ-QZNPSGCDSA-N;NA 345.1371 35.6 3;3 345.188_94.2 0 0 0 0 0 421490.0738 0 0 0 0 731990.5363 1048169.454 0 523525.5142 311912.1768 1096975.596 0 0 0 0 0 0 247863.9124 0 0 0 711333.306 870917.578 727211.3674 0 0 0 0 1091420.895 0 0 572882.7749 996837.7605 0 651139.7592 497301.0001 925603.2012 0 0 0 0 0 0 0 0 0 0 355927.0215 901452.675 377139.6914 0 777868.9324 858747.3594 869952.3862 392314.5376 703898.2008 592623.2939 1193223.922 956714.6126 316409.6139 519649.696 731474.1476 282857.2286 0 356735.1339 647286.5396 1152594.097 708670.8925 430189.8938 752296.6103 656533.9806 550460.8996 623339.987 753609.2783 218834.6264 0 516508.2011 1060514.199 184955.6649 492977.4951 0 922720.7412 803157.5356 400519.5547 877511.5497 722956.7776 851196.9919 310776.7822 334508.2999 0 0 0 0 0 0 606975.0648 466723.1693 799403.0913 277845.8797 649893.8605 702889.5693 965151.2923 684158.2328 369998.6458 0 523554.4316 868581.3026 1077666.408 624178.5879 436208.8524 476608.5526 530524.3835 758340.4713 0 1000408.009 583028.3456 534364.1854 723017.7284 1058148.418 599221.292 0 745032.1557 0 419289.7919 0 1077318.574 276676.3439 927854.6591 0 0 574855.2251 732734.5937 580614.9278 874311.2669 675227.1355 449736.3122 397124.5482 0 0 0 0 0 0 399941.3206 497072.2117 763566.7602 550068.4929 652402.2615 605822.4063 999913.597 838191.0709 0 314438.3607 690867.645 0 854210.7151 556859.4856 0 0 0 973557.9644 976888.3057 589762.1518 151311.1351 613567.8152 0 0 509412.0875 0 405129.62 0 0 0 131114.1348 924258.1122 0 0 782142.1751 913457.411 475276.9808 245724.4093 458406.3056 0 0 0 0 C15066 alphaalpha-Diethyl-44-bis(2-propynyloxy)stilbene M+H Unique NA 345.188 94.2 3 345.2157_33.5 0 0 0 0 0 0 0 0 0 0 1842636.254 1194157.992 0 0 0 0 0 0 0 0 2679633.541 0 0 0 0 0 0 1765557.566 1500649.764 0 214217.4868 0 0 0 0 0 3278000.295 0 0 0 1701279.015 332380.045 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1889940.473 654092.8735 0 2565360.645 0 1475239.585 0 0 0 0 802888.0432 0 0 0 343116.3062 0 1035297.517 735104.6533 6049197.667 0 1188699.431 0 394099.7206 0 0 0 376330.1141 0 965051.7766 1241454.393 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1535055.425 762414.1357 5429344.829 0 0 0 0 0 1001915.901 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486317.1907 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1079528.067 686938.9226 0 0 0 0 2337423.737 0 1008445.388 0 0 2699184.868 0 747033.7191 0 0 0 0 0 0 C07851 Oxyphencyclimine M+H Unique InChIKey=DUDKAZCAISNGQN-UHFFFAOYSA-N 345.2157 33.5 3 345.2296_32.1 0 13239343.05 10853421.62 11178773.74 2677169.474 2793813.541 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10393224.32 2387610.86 3081606.838 0 0 0 3818180.705 0 4867918.888 0 0 0 15095079.19 0 729849.9027 0 0 0 90572.88986 1600778.636 0 2663949.658 2199364.192 10487905.72 10577019.34 9567744.405 8540127.966 7214351.358 7618985.339 2244682.781 2195463.641 1598886.328 4530536.004 0 0 0 0 0 1722630.92 2842879.357 0 0 0 3816413.102 0 0 0 1582380.888 0 2203170.095 2253128.546 1644899.003 0 0 0 1737408.382 0 10815126.47 0 2262498.72 6034827.643 0 28947322.3 1104161.894 0 0 0 0 5661746.262 2484788.017 2688071.312 5335849.569 5548333.297 6588604.134 10029125.54 14002601.57 11980283.19 859926.4005 958506.3221 0 0 0 0 0 0 0 0 0 0 712218.2179 0 0 0 0 0 0 0 911766.7973 657530.358 0 0 0 0 0 0 0 0 0 10154622.76 0 6515824.466 1254902.477 0 908660.4014 0 0 0 1355561.853 1080771.148 11219440.21 10688342.14 8080247.672 6913688.66 7791232.842 7835798.897 1428070.905 1227827.494 0 0 0 0 0 0 3432788.704 3017041.317 7240434.551 23343958.6 2008796.247 1775452.51 13383411.49 0 3569254.26 1551999.44 2048349.192 1432015.809 1366437.335 2558076.912 0 1838935.639 721406.2869 19232215.79 1080431.627 6772448.987 0 0 0 0 0 0 1104753.03 0 916417.8205 1543272.543 1648509.408 7157772.813 6590482.562 7080893.189 0 C10754 Argyrolobine M+2ACN+H Unique NA 345.2296 32.1 4 345.2991_26.7 4448912.268 0 0 0 1490609.976 1295560.042 2504322.76 3299188.107 3474246.924 3320663.012 2801949.761 3033446.911 2513968.006 2741200.127 3486923.524 3122605.798 3664496.589 3190372.316 2258700.551 3252399.709 3004874.462 3088008.469 3563153.51 2418234.308 1449671.69 1307730.478 3191570.664 1731994.355 2805672.361 0 3404176.564 3608616.942 3726176.639 3161672.622 2283737.359 0 4105784.944 2393144.664 3646511.368 3930023.314 3615562.232 2138868.589 2465764.601 2113601.679 1327040.041 1538852.461 0 0 0 0 0 0 1354862.566 1543971.837 4955609.564 2338221.975 3181725.731 3061794.38 2616234.836 2660159.375 3145846.085 3190663.648 2949623.299 3737735.305 3242026.292 3496846.35 3230169.088 3578357.457 3162633.091 3278485.274 2686658.226 2948738.349 1717305.82 1663107.057 3078053.322 3404252.776 3222955.048 3179270.317 2695814.555 1649131.948 3007499.128 2815818.576 2435259.275 2491747.525 3246206.39 0 4003516.716 3261193.62 2847287.601 3289484.172 3770257.631 3693072.366 1631793.059 1302032.811 0 0 0 0 0 0 1345687.604 1222578.964 2998682.682 3219870.167 3530953.49 3643413.116 3093480.896 2455647.26 1948676.675 3492005.318 2016093.858 2708687.052 2894699.449 3201031.467 2570665.12 2749701.008 2619603.758 2761537.326 2764281.689 3357711.396 1641796.285 1257411.008 3611239.047 4462007.047 3560092.733 3472129.97 3174536.427 2538339.143 3234841.052 3138981.15 2809198.516 3521712.131 3564734.696 3282555.243 3687615.473 3025667.25 3203055.518 3497030.808 3660277.01 3119455.524 1360569.18 882507.8895 0 0 0 0 0 0 2044746.667 2126565.361 3242685.313 3598094.14 3136460.635 2919033.424 2923040.216 2946271.876 2217790.471 3004876.528 2809963.394 3091321.78 2861922.051 2553620.502 0 2256791.872 3496781.451 2988919.305 3320901.103 1973951.777 1906259.403 2785411.738 3099224.4 5270031.916 2904093.019 0 2478352.878 3148896.73 2448017.169 2547494.618 2500729.434 2754558.812 2954714.327 2901198.232 3083911.661 3177028.414 3091791.404 1665206.636 1789018.284 0 0 0 3329388.254 - - - - - 345.2991 26.7 4 345.869_70.7 0 0 0 0 989059.6075 1056094.119 388842.584 740499.4123 1243060.252 645856.8825 594790.4878 417355.7605 1419851.672 1640013.268 524903.2896 517016.2025 659761.4959 464129.7108 452651.8934 523319.0534 816126.3576 819558.9158 591907.6196 620919.6251 577623.2255 653628.2748 534475.7759 749157.798 608937.1102 1395277.428 731735.1128 513598.4554 570580.9339 644729.8364 1483639.184 2037403.072 1282898.663 1404902.731 274843.8129 1068684.73 656130.2445 1467697.057 627967.5058 865881.5447 444470.5392 687424.2878 0 0 0 0 0 0 422934.5162 703478.6467 974751.3425 744482.8644 1097951.819 1271013.383 783968.8461 1316705.561 620671.5405 815706.2823 1010185.17 1825504.149 496173.2243 485581.5292 981687.2573 418780.8356 1612120.706 725303.3427 704920.3153 819110.363 533986.1428 1068055.809 840450.6955 548240.8098 395838.9312 587010.6105 751024.9431 660305.5809 571201.3273 1342419.547 333811.2266 715257.3495 538891.9615 750130.6687 890745.384 946591.0041 961513.2042 1166965.355 544175.1184 803038.8044 821984.8165 556765.6057 0 0 0 0 0 0 775571.7656 355030.7362 1279281.899 573003.1041 1171810.191 1050775.837 708237.9543 518525.7062 1724572.066 997821.1348 1166791.459 445925.4214 542429.2335 547144.9207 1086338.546 576045.5071 769838.581 467393.7558 860260.2028 1250363.75 904151.5928 594199.0347 1419486.531 324187.451 465782.5004 699858.8282 933346.2557 555087.6029 411027.0936 739953.38 410906.0252 1261392.555 1245832.655 543472.8875 303246.5487 1109258.579 722072.2562 674758.0694 766442.3146 887052.5556 594942.2599 936769.0525 0 0 0 0 0 0 332346.6771 925984.251 493157.2696 579569.5254 705025.568 546721.6041 852433.1653 391229.0836 1298797.529 1648225.89 835059.3307 852555.9464 755147.1443 819067.242 1844976.381 2231033.222 0 338306.2958 1009805.886 517923.3219 474207.744 1346783.264 661272.8808 1409918.112 329355.338 715920.4075 897214.3734 533889.7549 844417.8791 1076591.793 0 527470.6233 1847349.691 952840.6367 444508.1506 279143.3557 624854.0751 290728.1519 497733.4626 0 0 0 0 - - - - - 345.869 70.7 4 345.8971_71.7 0 2986834.043 2097322.2 1334531.703 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1292583.957 1277540.127 2983467.043 2634078.936 0 875782.7729 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 689871.1452 509741.5983 2199357.28 2384649.159 1044805.834 962484.844 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 805281.2481 844602.3121 2402131.392 2284811.592 1061472.231 1255695.625 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 842559.4937 1009651.788 2480502.762 0 - - - - - 345.8971 71.7 4 345.9054_26 0 0 0 0 0 0 0 0 122330.5835 692503.9482 0 0 0 0 0 140314.1494 0 0 0 0 0 0 0 0 0 0 539055.1141 0 0 0 0 0 0 0 0 0 0 0 0 116660.3318 0 0 99406.37409 0 84334.52271 0 0 0 0 0 0 755162.5591 68431.70513 629741.0489 477984.7678 0 0 575024.423 0 63601.79201 0 55206.54401 680006.7161 0 0 0 0 44790.02508 54220.50545 0 504718.0896 38616.20195 32950.12921 558851.8229 44146.04567 0 0 0 0 0 0 0 46938.33497 0 51266.03876 0 509391.2313 0 370076.3891 0 53099.85965 0 48963.11975 424725.7113 0 0 0 0 0 0 403784.1215 74471.33173 313589.6297 0 74398.00319 309777.3279 0 0 489869.0865 0 0 41180.76247 16542.96061 96543.22142 806233.8165 46780.7162 0 0 54204.88839 0 654985.7891 615766.1676 86526.54324 59798.58475 0 75798.28494 71504.75243 0 0 0 0 0 790916.3651 96280.41194 55951.47637 0 0 84360.12494 0 65319.5392 276957.039 418668.8368 71675.46126 0 0 0 0 97348.74455 107132.2892 212974.3845 101304.7953 526006.9101 101601.9671 117988.8931 92940.25008 104077.3502 110674.7535 104907.5121 100099.747 0 103798.4272 107797.2682 90345.14875 73768.65579 112830.6258 0 0 206692.0871 414375.7063 0 0 0 0 0 0 0 0 0 0 0 0 0 0 66527.5113 0 0 0 0 0 0 0 - - - - - 345.9054 26 4 345.9515_110.6 0 0 0 0 2452760.651 1988181.203 910286.8334 1470701.348 0 2392196.729 2231418.423 1683982.575 1654639.06 1883047.123 0 2141541.45 0 0 929564.6498 0 1543034.504 673011.9149 981197.3061 0 1638042.683 1827794.145 0 0 787433.5486 1854263.57 0 899173.0173 1658416.054 1094942.922 1742192.041 1269518.951 821686.17 543613.5904 0 1239744.873 0 1582512.045 1510516.173 1080750.325 1848516.26 1626893.905 0 0 0 0 0 0 581209.67 554826.0836 1053955.952 480954.5988 740140.9297 2923744.064 152030.8564 1476691.11 800266.0017 1083449.617 0 0 0 0 0 1594818.409 0 1152270.388 0 1838166.916 244185.8719 238235.8327 1629639.564 1223434.572 1260185.974 580762.1384 0 1028221.819 0 0 0 2078804.66 0 1470914.755 0 1282494.359 1527194.518 2322224.293 1321990.356 1081595.291 827055.8297 1398429.553 0 0 0 0 0 0 0 0 1899114.76 539936.8187 1217202.499 1045900.913 1200891.826 1566320.857 1664899.452 0 878032.4699 1094003.631 2003878.728 1302525.1 0 511411.4881 0 1192267.616 1314987.473 1118620.863 0 0 1455492.94 1172239.192 1865305.519 1108353.463 1219026.508 1361886.281 3858819.448 1797860.154 2035934.098 1295992.884 1240883.4 1129244.227 1992299.371 1133779.316 0 1036999.391 1412755.42 1519930.048 1327921.762 723046.4213 0 0 0 0 0 0 320391.8803 382835.9716 1401630.277 638058.5026 673940.9169 562279.2917 1049897.168 1681853.396 0 0 0 1154596.256 1407099.071 1797545.028 1594957.186 1369663.919 0 1359434.814 0 299353.9525 218136.1183 1771628.26 1377658.741 1579588.744 0 1365434.298 1640442.114 3988276.317 1733150.047 980442.1849 2771172.145 1273102.427 1632427.089 1453614.669 945036.4482 1027809.445 662622.6863 1389744.316 1039297.388 0 0 0 450460.3454 C07459;C15229;C19637 Dichlorphenamide;Diclofenamide;Ziram;Coenzyme M disulfide;(S-CoM)2;Coenzyme M;22-Dithiodiethanesulfonic acid M+ACN+H;M+ACN+H;M+ACN+Na Multiple InChIKey=GJQPMPFPNINLKP-UHFFFAOYSA-N;NA;NA 345.9515 110.6 4;4;4 346.0088_285.4 0 250557244.3 358611748.5 318121275.5 15328256.65 4715031.161 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254357136.5 255566416.7 262027175.5 286582782.7 341258697.1 330073383.7 25675543.33 4078649.961 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232904509.3 231552782 165865674.8 253637491.3 314822792.1 312613137.2 31314344.77 8449540.443 7279016.602 1835924.654 2519366.606 1009015.225 1150118.989 0 1420024.957 0 1586701.282 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197382483.1 164507315.5 180270661.8 228565052.1 280940028.7 285017174.1 0 5834862.184 2400923.332 346464.2802 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212852478.6 286622726.4 254958729.1 35299032.54 C04461 N-Acetyl-D-glucosamine 16-bisphosphate;N-Acetyl-alpha-D-glucosamine 16-bisphosphate M+H-2H2O Unique NA 346.0088 285.4 4 346.0596_78.7 341644.6506 0 0 227120.553 2061023.907 2129847.655 0 0 0 197999.4915 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1867318.765 2043606.899 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2172910.277 1795220.271 295271.9726 525297.6824 0 955639.2328 646623.0046 710019.4458 2818774.146 534687.307 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 738703.7959 1702921.208 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1102687.811 1056779.882 0 0 884421.7932 1121855.991 0 0 1019703.5 1302769.615 0 0 0 0 0 0 0 0 0 0 0 0 412339.9978 155207.5326 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1771706.002 1596302.294 413122.6793 563026.7781 0 908743.0468 646612.5318 648741.4519 650361.5892 126887.1114 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1332955.622 1371242.984 494511.3581 0 1272651.989 1264571.776 C10946;C18900;C19132 Metsulfuron-methyl;Metsulfuron methyl;Tribenuron;Glyphosine M+H-2H2O;M+H-2H2O;M+2ACN+H Multiple NA;NA;NA 346.0596 78.7 4;4;4 346.0787_82.4 410678.2556 0 0 0 0 469488.944 0 0 0 336097.9462 291234.0831 0 0 284405.8387 197986.121 491393.3545 0 0 0 0 0 277143.2325 0 147924.7755 0 0 0 171844.7774 0 0 0 158267.1596 0 0 0 0 393001.6337 228018.4322 163719.9248 0 355316.1716 333647.6119 283942.9004 383980.624 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 738190.1182 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155815.6911 0 0 0 142400.7212 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 417444.0977 0 0 52258.28015 0 0 151174.6363 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 879967.2624 0 0 220565.3172 0 0 0 0 0 0 0 0 0 0 161214.4664 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368783.6104 C11631;C13698;C14265 9-Riburonosylhypoxanthine;Niflumic acid;NFA;N-(p-Nitrobenzyl)phthalimide;2-(4-Nitrobenzyl)isoindole-13-dione M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple NA;InChIKey=JZFPYUNJRRFVQU-UHFFFAOYSA-N;NA 346.0787 82.4 4;4;4 346.1092_89.6 0 0 0 0 0 0 0 0 0 0 0 0 2068086.443 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1219617.468 0 0 0 314974.0025 953252.7969 0 474303.1336 498345.1673 460796.6288 0 0 0 0 1850545.205 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 848328.7026 0 0 0 0 0 0 0 631925.2646 0 772473.4594 0 0 0 0 0 0 0 0 0 1149992.51 0 0 0 745141.531 0 2784167.821 0 0 0 0 0 776376.7149 0 0 0 0 0 0 0 0 0 0 0 0 2378862.658 0 589539.2315 0 0 0 756667.6916 0 0 0 0 0 0 346104.7655 648363.1078 641167.985 0 0 402047.9613 523888.2811 778360.3928 776823.1066 418286.5857 602543.842 2051987.828 2698901.412 582928.7277 483033.5149 809090.1903 0 2065548.493 0 271040.7069 0 0 0 21176.47204 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90854.47501 2228988.726 418844.9811 1407947.279 0 1566793.698 0 0 0 1103468.929 0 0 0 0 0 903805.287 0 671105.4196 1353026.224 0 457084.2012 314137.6086 1966657.16 346587.2043 1554330.054 559278.3672 527972.8468 0 1347955.295 0 0 0 0 0 1471121.701 C19064 Nitralin M+H Unique NA 346.1092 89.6 2 346.1247_74.5 0 1495890.678 7581449.481 7280080.698 2129239.476 2749267.496 703473.6628 1135159.982 18544439.02 1326576.695 2092277.226 4873272.985 5498214.473 1978510.127 1910379.702 2056775.237 2229075.708 574343.5539 1716028.565 1341824.453 1317034.641 2144100.386 3069382.667 1986063.249 2347236.565 2860146.519 4803319.553 1642194.599 1176883.061 3571489.602 1849119.853 2245897.124 3764140.398 1061385.341 1360144.442 5932453.003 4460107.186 1892069.601 616615.0807 2633322.984 933487.1522 2518557.865 821519.2683 475753.4551 2437528.272 2381348.125 8405327.744 7916901.398 0 0 12020436.72 10151452.2 1300109.343 827483.9493 2382584.761 312580.7761 2829834.237 1561696.557 2373820.984 2871755.711 425651.3942 1418191.102 2386945.81 794472.6373 84545.17746 1168056.98 521302.2134 2727720.628 4028589.558 1971841.027 1083395.699 2409327.954 955164.0819 1073366.811 5278431.163 1500263.2 1937286.067 1285759.052 2060777.966 4539139.306 2214138.476 1292204.052 1803871.002 5195569.197 979701.3367 3592395.697 3634700.415 2805494.195 1040569.485 4779609.994 1463791.004 2818849.781 2925007.781 3055874.834 12266846.67 13325693.64 0 1207613.436 5666218.959 5472622.642 1787074.496 1782243.668 3000268.134 1830798.112 2664741.308 1250725.83 2183132.568 1513807.753 1607967.332 23137744.26 3555502.29 1718025.354 3001528.564 2103926.725 2685119.828 2179131.503 1808330.631 2270281.836 2502053.778 1609278.821 1814444.089 1641166.231 1674716.373 2166113.551 3518511.987 2807162.793 1846619.844 2527574.411 3439648.754 3215714.419 3041711.382 2081071.989 3484911.773 2275148.182 3245596.487 2020368.821 1974428.722 1955288.432 1350529.967 2166939.86 2563051.458 2572790.318 5061334.82 5240239.97 1313040.425 0 9646699.666 10921411.45 438943.7219 556313.1062 972489.9411 378288.1151 1376541.283 866670.0937 2937874.206 1726826.708 1837718.512 755309.8999 1581215.944 4444438.624 2338437.032 2293814.708 2082969.279 1583531.57 1759635.345 6699021.989 3556378.76 425213.8109 444614.328 2304741.994 2127568.456 2643310.406 750655.9543 3106073.445 3313277.504 8060069.139 3981550.772 796424.7448 1818655.898 2715468.348 3722603.68 2121018.711 1281260.212 3061584.558 3908960.75 1800108.423 1674460.97 10098360.68 12401158.72 0 0 C07324;C11002 Omeprazole;Isofenphos M+H;M+H Multiple InChIKey=SUBDBMMJDZJVOS-UHFFFAOYSA-N;InChIKey=HQHCYKULIHKCEB-UHFFFAOYSA-N 346.1247 74.5 3;3 346.1453_97 3252828.027 0 0 0 0 1244733.658 0 175892.3424 0 370750.8392 0 0 0 0 517523.5587 0 329700.926 0 0 0 0 861474.0777 0 0 464885.5011 419329.2202 4399176.954 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339784.7158 0 0 0 904331.0814 3253190.006 0 0 0 1028255.925 0 0 0 0 0 0 0 0 756770.7101 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157367.8507 214786.0529 0 0 2659888.42 1054635.679 0 0 210797.1431 211012.5903 0 0 0 0 0 0 0 0 2331823.398 0 0 0 0 0 0 0 0 0 181250.7336 0 0 0 0 0 0 0 539236.3155 0 0 0 0 0 0 0 0 0 0 0 333620.1377 290407.3839 0 0 1031033.722 852863.5852 0 0 174815.7115 166454.8518 0 0 604504.0293 0 0 0 0 0 0 0 311536.7184 0 0 0 0 0 0 0 149400.7657 0 0 0 0 0 0 0 0 0 0 0 332265.525 0 0 0 0 324123.6948 322262.0047 632933.6948 5959078.857 804219.3774 3420490.026 C05556;C07768;C12798;C18469 delta-(L-2-Aminoadipyl)-L-cysteinyl-D-valine;N-L-5-Amino-5-carboxypentanoyl-L-cysteinyl-D-valine;L-delta-(alpha-Aminoadipoyl)-L-cysteinyl-D-valine;ACV;Azelastine;Tulobuterol hydrochloride;Imicyafos M+H-H2O;M+H-2H2O;M+2ACN+H;M+ACN+H Multiple NA;InChIKey=MBUVEWMHONZEQD-UHFFFAOYSA-N;InChIKey=RSLNRVYIRDVHLY-UHFFFAOYSA-N;NA 346.1453 97 4;4;4;4 346.7184_51.5 1849869.813 17674919.49 5916543.107 5253396.126 0 0 925891.3048 1878920.547 1017081.349 1603338.762 1379698.745 0 0 0 1062504.951 1854229.57 0 0 1765802.354 2228529.74 857429.7756 2034346.347 900320.6042 1508698.579 0 0 909263.7862 0 1566589.288 0 730304.2125 1357900.775 0 1133112.66 0 0 0 1613387.917 436739.8566 1675976.331 1549715.952 1441783.022 2054855.305 0 0 870537.5826 695928.3899 1659022.414 20292813.62 20807510.9 977213.0947 9353529.29 0 0 1380752.283 886196.0198 1365079.826 0 0 0 8093507.592 0 0 0 1245027.991 0 0 0 2309043.957 1319536.888 1529010.074 1127630.316 833047.7266 3413981.486 0 1311072.76 1433466.137 793672.5916 809279.972 0 0 1274741.541 729225.3189 1152135.909 0 1075040.057 0 1225445.221 1186137.645 1087270.333 1088357.319 1310326.411 0 0 961824.3526 5093517.875 13527716.69 15297878.86 8776476.256 540006.1285 855727.5953 0 677423.95 0 417823.1087 921741.5421 906788.7015 0 574316.4521 0 0 597507.7873 1542827.283 771357.6003 0 783436.6295 0 1203657.022 1147064.358 1169623.834 0 0 330698.2865 0 764356.6527 993079.8919 628105.4702 936434.5109 0 755920.6555 995499.6701 675806.2477 660097.18 463477.9523 0 707656.6986 835164.1214 939625.366 5864595.651 850285.8787 526887.4263 1196676.864 13805786.39 14152794.75 15665565.23 15867198.05 5366352.438 299084.3044 1520145.966 0 0 0 0 3348349.547 815638.5862 1326788.167 811385.0951 0 0 1005256.126 1635611.696 1690600.755 692515.634 0 0 0 771134.2193 826355.1329 0 1214766.499 1419622.886 1110705.94 0 997753.0993 1349338.893 0 1407430.608 737792.6638 0 803254.0333 1260695.199 595153.3624 1311423.076 827906.6489 1415366.769 687553.8217 807569.9902 6025354.497 5827882.583 23912673.46 1704126.012 C14708 Bromodichloromethane 2M+Na Unique NA 346.7184 51.5 4 346.7262_57.8 3502928.054 21046601.54 19758772.06 19941199.71 1950867.044 1685096.149 2556369.908 2360986.326 1403790.975 4434317.016 1692248.766 2113335.698 1773413.156 1258833.162 2393710.426 1968708.586 2178683.517 2728597.295 2401927.247 1579860.913 1610112.145 1796464.893 3164321.181 2170763.256 1502201.238 1746222.563 1711803.175 1524033.101 1520178.576 3688970.228 2842087.824 1695015.647 1473288.86 1687399.59 2292978.887 2087529.31 3731055.354 1806163.499 2217439.724 2173907.717 3068323.404 4544426.651 4443503.265 1992842.871 2490178.012 1448613.428 26234110.3 24594383.75 22560610.29 14525762.07 27067624.63 24761841.59 3591616.719 3317394.787 2514252.298 3499604.396 3123082.341 3782298.273 2886959.422 941207.2834 3489432.336 2737391.444 2666337.116 2565783.321 1898009.558 3159581.437 2017125.564 2568482.974 1881998.951 2274867.792 2867760.026 1908012.712 2997832.508 2924172.591 1688315.919 1796717.153 3361493.892 1311526.394 1345758.125 2305379.066 1829386.595 1980476.373 2415774.059 1717418.678 1681815.649 1087650.681 2006483.998 1490816.729 2051735.189 1262306.087 2032235.196 1575951.705 1491937.324 1630100.177 24673407.81 26044897.41 21421799.84 11251289.92 29061722.3 28767494.58 2934629.234 2882874.853 1614502.368 2212164.592 1399847.954 2343739.911 1449329.647 2452072.833 6218243.871 14862733.18 3732892.347 2440154.553 1287268.683 1183333.961 2187001.096 2066348.855 1761822.199 1886094.701 1954350.897 1998260.083 2932281.789 2952780.374 1085164.479 1837714.504 3139284.519 1763952.772 2414720.452 2381862.054 6125935.02 1415091.75 1178144.973 1914918.95 1235736.236 1041443.353 7481130.676 2057923.904 1421596.771 1217494.376 1298704.937 1485236.337 1980918.81 1690951.068 17773601.95 18175182.19 18825011.9 14101882.5 23403423.82 29357567.9 2300443.131 2372362.607 1139515.252 1502866.82 3129218.865 1709299.239 2779018.199 2526008.225 1946137.963 2119833.288 2516645.434 1412498.871 2715111.678 2168383.818 4344993.651 4646451.311 0 1290815.083 2063967.576 2259957.692 2369061.936 1852735.383 1972013.391 1373527.177 2477774.442 1427539.9 3624622.246 5732124.762 2832811.306 1793275.821 8981525.146 2184833.962 976071.5382 1510765.146 1571753.807 1164781.468 1279898.91 1368847.746 1598090.607 23655700.66 27807746.92 10554735.97 1773095.059 - - - - - 346.7262 57.8 4 346.8628_68.7 2197909.091 1902835.963 1918625.579 1986788.306 5092130.733 3321882.651 4516078.026 5162031.406 5107307.47 5147961.024 5857896.221 4113495.641 4611692.541 4783178.98 5235673.512 5574302.594 3134569.704 3911369.515 5189784.02 4242598.066 4978632.404 5948597.009 4594838.093 3461465.15 4614722.542 3770936.219 5300179.28 4440285.585 4865501.553 4736363.842 4993201.43 4792599.037 6428741.503 6333562.901 5473797.52 4787533.471 4500414.763 6561151.587 4458182.943 5016051.723 4479540.155 4608512.127 5757403.622 4688552.13 4907953.29 4168580.996 1451814.907 333718.6802 920408.1128 1790377.788 2080708.609 2251631.489 4970704.611 3420909.272 5875426.139 4966472.469 3926939.435 5764556.773 3074347.386 3561038.698 5027915.146 4972918.131 6674224.451 6621555.037 5152265.507 3697257.706 4600807.974 6170036.35 5391648.368 5454363.329 5022130.96 5348590.562 4579152.402 4720191.979 3914237.415 3997057.147 6010794.678 3719258.626 2987975.639 6434921.788 3647746.156 4922210.454 4657343.044 5151036.119 5524426.643 4727689.538 5446368.109 3235946.81 3868395.379 4834390.485 5511402.278 2742108.882 4108096.234 2382286.389 1798504.805 2891485.918 2475108.46 1111454.819 1325556.746 1727964.905 3975815.421 3507036.611 5278937.401 5375022.943 5967567.073 5561385.747 5827452.144 5975684.531 6416890.255 3407605.996 4096094.971 4100930.372 6609185.035 5834989.808 3376632.159 5320844.318 5490325.395 3876276.116 4871978.237 5020960.456 4765172.327 4558331.67 5976024.273 4461507.964 4676439.741 4336540.046 5152477.82 3839299.954 4639983.694 5067745.449 5912663.287 3855180.792 4627661.974 4706742.763 5740424.934 3948127.309 3583112.07 4362904.532 3563173.336 4690024.073 3337627.883 5175976.34 2116239.278 1947989.472 749348.5555 2050566.069 2397418.472 1497114.986 5767808.392 1998580.591 5539934.962 3493508.074 4892412.817 5772113.001 4280727.716 4572159.241 5603040.26 5089765.195 3500727.232 3553889.512 5898557.071 4142608.61 4054466.03 4590017.121 4912283.692 4595446.649 5444962.685 4455712.094 4905511.942 4369372.281 5543618.659 4282396.059 3231962.539 4395022.053 6448900.898 5745722.38 5543972.744 4305105.679 7234556.299 4952054.415 5721061.755 4355931.874 6574971.005 4531551.314 3965835.614 4804893.507 2273912.534 1895021.667 2525398.483 1440951.237 3296159.74 - - - - - 346.8628 68.7 4 346.8808_68.4 0 0 0 0 3777732.899 0 5363174.936 0 4307639.697 0 0 0 4179906.511 4442707.099 0 4721874.074 0 0 0 0 4321284.241 0 3496882.839 0 3445609.947 3907345.303 4604880.934 0 0 2287599.878 0 4421292.85 4600463.301 4620393.077 4622543.1 3495157.615 3122941.022 5073530.199 4651268.635 4537866.303 0 0 3057383.444 0 3544588.471 2509623.925 0 0 0 2770630.587 2070389.754 0 1167945.643 3251763.094 0 542977.1801 2270206.418 6071037.877 614692.2623 3044213.763 3305747.838 5455373.765 6224108.214 2406107.608 3442572.817 634901.0188 2303379.935 4183660.224 4654298.102 4116949.476 3405182.96 3913197.944 1866706.437 1242803.456 3610801.355 2023777.947 0 702774.4721 666758.6628 5510474.675 1224795.631 1831442.76 5161032.755 3610264.71 5511637.858 3755139.53 3736803.693 1248524.698 2148170.666 4108337.967 4682865.426 534257.6084 3780647.321 529679.7855 2172857.153 668809.933 1529695.024 2073903.606 1720394.241 2010994.395 1601754.564 448251.9566 4791870.511 3544888.757 5096614.657 5256263.562 5051855.326 3143452.228 5001967.849 1698747.787 2161885.315 3207873.612 5769064.497 5002258.984 708085.4852 778928.663 3348601.646 1690481.268 3585260.951 0 1624972.977 270602.0319 5079205.093 4345387.501 3162377.43 0 0 480381.0267 2318670.693 4294415.89 5275083.401 1064614.343 3056342.02 441412.0021 3978650.353 2527229.864 2717878.475 2744189.858 2621687.261 3290556.132 2130397.61 4207205.69 1113461.704 1371416.021 0 864337.5743 2312043.036 0 778059.4801 269029.7216 2648029.07 2270641.53 4223784.89 4899589.184 3188601.793 2800492.403 4478113.853 4516546.262 2319915.613 1787519.236 4506201.438 2596281.486 3587635.068 3764558.661 3831962.561 2145051.957 4533470.493 174273.6609 1001811.954 2350018 3383568.514 3525177.097 1793454.565 4799961.167 5498200.531 4310275.766 4375983.498 3323268.095 4605984.026 3295131.792 4136678.951 4430567.281 3350640.317 0 739375.2431 4835603.767 79207.38269 315940.6345 536282.8645 0 3747759.449 - - - - - 346.8808 68.4 4 346.8816_16.1 0 236148.8142 192362.1641 0 0 261351.435 0 0 0 219129.1037 0 168083.6929 0 0 0 0 158420.8681 169645.3784 0 0 0 0 0 171575.0329 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180222.0969 0 0 0 0 0 0 132946.1858 0 0 0 132826.5159 138758.6374 0 0 152220.06 130644.0501 0 178989.498 158626.5733 0 0 0 201077.1392 0 192506.1207 192677.9827 0 0 190546.9272 182113.6619 0 271610.4124 234582.8085 271285.3082 195563.8797 0 199682.635 176121.7265 0 175901.585 208277.2165 0 0 0 191572.1671 0 180868.6101 192146.5782 0 0 153955.3221 0 199219.7776 92550.50648 99926.40044 143362.1655 0 0 0 232923.7703 196659.6302 0 0 0 0 0 0 0 158154.8997 211680.2534 0 0 0 177386.2189 129402.0674 0 181098.2865 0 0 211168.4245 209834.6804 0 0 0 0 0 160732.7243 0 0 0 134000.3089 0 134905.9099 0 192108.213 163362.1055 183734.3924 220665.28 0 225652.0632 0 0 0 137471.0322 0 0 119884.8336 132968.9697 171044.7712 200117.8963 180201.5888 0 0 0 167289.926 0 0 181664.9381 154587.2476 0 179647.5051 0 0 0 0 0 170890.4771 216294.788 273938.4368 165502.5592 0 176526.0294 0 0 0 0 0 0 204892.9154 0 0 215553.871 0 206478.6306 243130.3438 281412.6854 193590.3411 141901.068 138118.7248 205562.4905 - - - - - 346.8816 16.1 4 346.8886_57.7 0 2818959.941 2117658.665 2090344.064 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2174492.715 2255177.976 3348518.996 3035220.62 1947389.754 4582058.843 649804.4107 0 0 579080.8204 897733.3968 0 566032.2413 830037.1845 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 648052.8073 0 0 1730232.318 2163915.911 2425896.992 3225251.839 2333726.842 2579867.64 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2299662.692 1686961.681 2426003.355 2421537.418 3066979.186 3299404.235 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2220575.769 2420124.568 2698483.667 1660649.986 - - - - - 346.8886 57.7 4 346.9524_54 15720831.96 0 1108103.181 2144911.518 3699831.712 1726305.385 0 0 0 0 0 0 0 2715379.042 1209337.684 4487759.8 0 0 0 1144618.058 1328853.667 0 1235442.942 0 406080.3522 705902.2874 0 0 1042416.876 0 0 0 0 965355.377 1207207.376 0 0 2292105.144 0 0 878644.5519 0 1770555.403 0 939769.1949 642585.3002 671351.1844 0 0 4066743.028 3122852.905 3133045.497 3158325.354 8575773.643 0 696035.1645 0 0 0 0 0 0 0 1727277.609 0 0 0 513304.4311 0 743832.1436 0 0 0 3004867.599 0 1548979.732 0 0 0 0 179045.7767 2193243.068 0 0 0 0 0 0 5259864.885 5316247.702 491788.2296 0 1466579.689 4249263.976 3038825.465 2761872.299 1101904.557 5265640.871 2368315.849 1620026.534 1734065.188 2818355.915 0 0 2095456.709 888900.3027 0 0 0 0 3111605.36 0 0 758078.4644 0 0 0 0 0 0 2736727.146 674816.9393 4665570.958 0 0 2122453.331 0 1569253.628 0 0 0 0 2409910.042 0 0 4050665.983 0 0 8464148.941 0 4803676.308 0 1118133.233 1729040.43 2150339.256 1804488.749 1083663.49 1964534.119 1908286.125 649062.6187 4021143.214 0 0 0 0 1767792.739 0 0 0 0 0 3201026.629 1209902.19 0 0 0 0 867888.2808 597403.2647 0 0 0 861783.4571 694429.8114 4154900.435 0 0 1066901.374 703774.686 1097332.803 1626787.226 0 0 2691664.349 1942117.814 1882573.1 1942454.811 841224.2507 1121544.264 713361.758 16900670.62 C18464 Fluopicolide M+H-2H2O Unique NA 346.9524 54 4 346.9694_64.9 1115335.965 789419.7997 1439092.453 1442609.855 4939597.516 4525143.673 1507651.679 2413554.247 2202344.041 3708416.864 2652387.608 2313119.985 0 2273485.911 2129557.485 2455351.628 2627982.405 1720967.33 2148781.705 1977453.781 1631653.856 3938392.453 1819058.936 2073289.309 5807741.93 5149901.577 2398267.621 1927282.768 2472094.195 1962620.121 2271631.77 2402894.433 3028010.61 2426640.203 2227283.985 1727918.01 4492818.552 2730238.888 1720326.794 2184518.753 2334777.284 2799470.037 2800318.962 2637711.84 4218322.233 4460970.845 1309645.072 1674473.533 858532.449 926617.9192 1215489.3 591103.3456 3030335.066 2422496.52 2990298.992 2774348.855 2298312.072 2084259.13 2512892.805 4224723.704 2078816.956 3196282.041 2968984.171 4357447.049 2475573.928 2009094.882 1295284.367 1913328.611 3048129.549 1959949.326 2265366.386 3202136.593 2263888.916 2676044.776 2147696.553 2540272.257 2458227.268 1525680.257 2077440.635 2774259.809 2070272.873 2301790.049 2066196.213 2786261.121 3390128.047 5136204.444 2033340.87 2469958.849 2161605.868 3284382.584 2674981.412 2436022.852 4257933.07 3867207.445 358582.4577 1537561.401 1683148.852 1580729.216 1252145.32 1378243.349 2663637.836 2545094.61 2638899.796 1800376.462 1964287.622 2800732.147 1787062.085 3985718.042 3294298.818 0 2571408.15 0 3755480.037 2961326.648 1666021.299 2713111.041 1346598.192 2457313.595 2224668.337 2575643.993 3107005.388 1455293.829 3123851.552 1757282.333 2037854.632 2434143.001 1727393.865 3234043.884 2680588.689 2921811.472 3378320.263 2570920.947 2639569.34 2164446.19 3213113.732 2490209.258 2506735.606 2652886.018 5164425.524 5036874.516 3365438.444 4263112.308 941127.1758 2103627.551 1012607.325 1075247.181 1508165.899 1823357.351 2264126.116 1781472.557 2962507.727 541102.1309 1804875.266 1439783.946 2572787.729 3140244.174 2874104.843 3035292.608 1310548.833 1986439.984 4256259.484 4067332.676 3377054.098 3172543.214 0 3125042.507 1543494.885 1362603.674 1763039.896 2977028.766 3430481.085 3966812.102 1312035.744 2436823.824 3766084.253 3254621.076 3558997.036 1941821.37 3486868.908 3019677.538 3387978.49 2549425.647 2825201.833 2192204.899 3462605.046 2519215.402 3800066.643 1944152.678 1919167.141 1007018.527 1311524.749 - - - - - 346.9694 64.9 4 346.9936_67.1 0 0 0 0 764670.0185 1014127.476 2235918.366 910074.6753 1140186.172 0 632571.0279 3669761.09 4170510.918 1778930.63 2187273.679 781888.604 3700119.978 781628.1029 1199085.091 2038139.774 1486956.264 0 3712732.975 2425830.004 1998152.848 2090959.682 3361111.349 4250591.011 2190398.492 5061493.264 2969251.901 4458210.725 1859561.737 1056561.853 1441075.649 7593977.062 6330066.618 1620018.028 2094043.38 4227157.313 1021771.744 2496557.265 1476038.925 1512437.057 3085033.255 2915609.072 0 0 0 0 0 0 1060486.323 980335.3654 3244164.747 0 474367.8761 1209378.04 1509874.239 3176773.362 855270.9695 2683891.073 3419290.148 1008396.051 1945269.362 874274.7498 1505975.114 1355919.868 3234233.292 2219823.46 1224843.97 2094222.359 1436217.818 1113737.121 4624775.947 1160039.985 1870458.223 1781134.007 2986117.146 5832333.269 1973820.492 1013156.909 3826046.024 5631630.247 4542521.424 7591683.117 2828792.344 2339596.1 1518995.829 4285868.056 2079911.548 4244427.182 3151134.46 3012189.818 0 0 0 0 0 0 863735.6497 945441.5718 2991895.477 1280905.627 2128666.058 0 1997017.033 1314652.209 4110150.752 9235857.998 1610444.06 1307633.563 3762555.781 1205775.087 2149116.675 1223773.775 1780955.003 3031809.043 1667519.976 2059179.935 1281762.652 1187818.925 1037530.645 2187152.6 3358507.07 2033479.892 2173099.984 1157716.138 2318714.275 1944846.889 3013423.41 2045915.001 6734135.36 1892518.902 4985782.333 2540861.302 3325671.532 1829967.523 0 2768050.873 3771912.57 3492657.445 0 0 0 0 0 0 1001163.804 1104853.594 4188718.567 1109525.731 1946613.227 1632490.853 1693273.443 2857734.248 1695603.48 4389798.259 1633659.605 6547467.058 1260075.052 1474217.541 2263120.499 1516191.52 6297601.361 3516912.588 2277787.781 977242.1515 1030011.794 1969953.232 1730814.263 1095346.315 0 4209528.62 1876734.819 5205767.5 3381652.697 966783.9865 1722006.397 2687746.7 3956135.411 2913951.552 1754648.022 3135986.351 3166322.498 3312496.968 3110868.085 0 0 0 0 C11065 Nitrofen M+ACN+Na Unique InChIKey=XITQUSLLOSKDTB-UHFFFAOYSA-N 346.9936 67.1 4 347.0127_134.8 0 70930126.41 51096648.36 40088393.75 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33086226.58 26324319.39 25080239.49 19175652.5 26676774.07 36043745.21 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34107425.83 32396120.82 16202257.01 21785378.21 24364439.84 20706733.48 1849913.347 1637084.237 6879666.017 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1275834.564 0 0 0 0 0 0 0 19918454.51 18272953.58 25764616.01 23733263.04 25112535.77 24471945.77 887194.3417 417108.3201 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30979617.45 32234815.76 21779651.77 4899059.507 C00389;C01269;C02806;C03662;C08577;C10068;C10072;C10078;C10079;C10105;C10177;C10192;C15031 Quercetin;33457-Pentahydroxyflavone;35734-Pentahydroxyflavone;5-O-(1-Carboxyvinyl)-3-phosphoshikimate;O5-(1-Carboxyvinyl)-3-phosphoshikimate;8-Hydroxykaempferol;2-Hydroxypseudobaptigenin;Bracteatin;6-Hydroxykaempferol;6-Hydroxyluteolin;56734-Pentahydroxyflavone;Hypolaetin;8-Hydroxyluteolin;Isoetin;57245-Pentahydroxyflavone;Morin;35724-Pentahydroxyflavone;CINatural Yellow 8;Robinetin;5-Deoxymyricetin;Tricetin;57345-Pentahydroxyflavone;2-(4-Hydroxyphenyl)-5678-tetrahydroxy-4H-1-benzopyran-4-one;56784-Pentahydroxyflavone;Nortangeretin M+2Na-H;M+Na;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=REFJWTPEDVJJIY-UHFFFAOYSA-N;NA;NA;NA;NA;NA;InChIKey=VYAKIUWQLHRZGK-UHFFFAOYSA-N;NA;NA;InChIKey=YXOLAZRVSSWPPT-UHFFFAOYSA-N;NA;InChIKey=ARSRJFRKVXALTF-UHFFFAOYSA-N;NA 347.0127 134.8 4;4;4;4;4;4;4;4;4;4;4;4;4 347.0634_78.8 6078391.657 1733511.177 1476856.913 1227797.924 6677216.315 7229557.885 1633486.373 4327570.152 9302550.726 8470040.105 7882182.159 16035469.53 28822417.6 6702063.7 3473617.546 12150051.11 10043787.1 2370574.798 4519135.538 6015604.2 2827709.675 5769346.973 11809665.64 9420695.035 6096602.048 2191677.184 12430790.3 5485354.4 9182779.142 7456425.082 7939757.043 6211331.587 6058438.276 13584183 5104312.592 7522877.713 16089771.59 15748468.59 3977063.811 8159703.345 12935418.55 11978897.98 4549124.755 5395507.851 4346245.746 4285121.871 0 0 542292.6068 0 3025647.908 2362671.659 1899643.849 0 7791865.358 2767352.893 7645501.555 6438030.884 4619090.064 15782799.09 5326521.998 11619157.14 18305004.44 7470910.361 7218270.844 4018406.159 4248610.818 4676262.188 9304443.235 10136845.62 3831347.257 3253424.912 0 0 6937407.055 9382304.036 2549999.759 3157069.369 6190892.675 3305355.569 4691291.663 3384234.098 5393002.993 10633009.35 2784938.093 30261427.37 4994757.95 3000263.763 2487799.227 9177306.915 3451277.076 5584082.907 3641627.173 4339040.691 2944518.915 0 1606395.781 1171065.212 1612038.168 1503871.006 1782313.636 1473918.673 9876204.645 4147684.866 17913553.93 5106668.323 4940510.205 4245201.515 4937086.221 4507373.741 8964512.3 0 4459016.972 3417289.33 2778343.009 4573577.033 4689582.567 8111876.779 5289690.084 5319771.182 0 0 10104533.78 6137606.862 12285248.18 8200733.967 4026631.778 7242326.191 26303442.28 10910373.18 5946765.124 8270278.465 7275927.012 2661272.863 16531020.33 0 0 2898424.505 5221751.388 4282200.189 3476993.115 2240481.554 0 0 856564.1447 726099.9897 0 1199448.095 0 852208.0168 2837293.509 3551427.121 1116820.531 4923469.848 10274600.15 8229511.268 1849936.58 15582936.6 6052133.644 14415083.02 9907206.292 17391059.76 5207725.811 5040663.937 8364103.84 4500187.888 3909358.157 0 0 7607779.414 5855200.014 10623516.89 771063.4597 8269733.47 6925644.214 10678609.19 2463652.129 2910172.779 16327292.19 8176575.051 14004685.19 2891623.559 2142776.858 4687983.908 11137181.96 0 0 0 1541762.376 696058.7128 5452537.716 C11605;C12987;C14853;C18402 NAc-DNP-Cys;N-Acetyl 24-dinitrophenyl cysteine;N-Acetyl-S-(24-dinitrophenyl)-L-cysteine;N2-Acetyl-L-aminoadipyl-delta-phosphate;Benzoapyrene-78-dihydrodiol-910-oxide;78-Dihydro-78-dihydroxybenzoapyrene 910-oxide;Fosthiazate M+NH4;M+ACN+Na;M+2Na-H;M+ACN+Na Multiple NA;NA;NA;NA 347.0634 78.8 4;4;4;4 347.0895_90.2 802532.725 309743.0314 0 1282189.325 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 119858.9446 246315.1519 482562.5256 262327.9873 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 119982.4689 0 912931.0713 0 0 444706.6688 0 0 0 0 0 0 0 160743.8668 444385.1347 0 0 1374534.092 0 0 184764.5052 0 229289.8894 216362.1795 310643.278 200635.0858 304487.5342 571854.6066 360565.379 288782.4222 282807.3631 0 0 226000.481 0 0 0 0 0 0 1189067.025 269503.1992 0 0 0 0 0 0 232203.0684 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307619.0607 265419.8264 464468.8012 587887.6821 1029933.693 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 640452.4459 226114.1437 393153.6149 0 C01655;C03851;C07026 2-AminoAMP;Adenosine 5-phosphoramidate;3-Amino-3-deoxy-AMP M+H;M+H;M+H Multiple NA;NA;NA 347.0895 90.2 3;3;3 347.1425_93.2 889256.358 0 0 0 720694.8109 0 0 0 925665.4794 676090.3517 518691.7139 1728357.628 0 415488.7945 420761.5587 571466.6335 481211.6661 0 0 0 1671924.907 465492.7848 4708536.771 0 0 394114.3708 0 0 936993.81 0 612167.3898 0 0 934202.9587 0 821548.4318 733783.2074 624303.8957 0 0 0 595398.8915 731828.4817 0 453921.8232 541236.4754 0 0 410013.8378 1625249.602 3186792.339 1307639.005 0 0 0 0 152222.8321 0 0 1055587.849 0 0 0 0 0 0 0 522196.8691 0 524281.5686 0 0 0 651711.9243 0 0 113761.33 0 0 85235.358 0 0 310690.3377 740695.3618 216935.6227 2206474.362 0 0 0 897041.9055 0 567746.901 916961.8411 906255.733 2355406.802 1290654.755 713250.1698 500300.3132 2249815.361 2216754.913 0 0 0 0 1637188.811 0 0 0 0 2841974.665 520673.0824 0 882919.9396 0 354743.8926 0 0 0 663969.82 166253.8045 0 0 755380.8901 119417.1889 250739.6199 1967674.344 0 0 3885770.108 2759607.283 0 896500.9597 866696.066 0 3363449.722 0 699981.9499 0 0 0 403343.6495 499990.2456 350403.2568 429191.6973 484502.6663 265344.4003 0 0 0 0 0 0 0 0 833884.0508 0 0 1575212.366 0 750404.7324 0 719182.7361 0 0 0 901795.3228 0 0 0 0 220654.3074 421527.8677 0 895900.5623 1368240.686 1232195.649 480666.8209 0 1742969.578 652807.3426 1242626.797 895648.9592 0 0 1140184.011 436079.9342 489795.5775 196955.5709 7035918.101 558600.8955 3099606.212 C01250;C02999;C12121;C17366;C17771;C18650 N-Acetyl-L-glutamate 5-semialdehyde;2-Acetamido-5-oxopentanoate;N-Acetylmuramoyl-Ala;N-Acetyl-D-muramoyl-L-alanine;5-Deoxy-5-aminoshikimic acid;(2S5S)-trans-Carboxymethylproline;(2S5S)-5-Carboxymethylproline;Lithospermoside;Griffonin;Furathiocarb 2M+H;M+H-H2O;2M+H;2M+H;M+NH4;M+H-2H2O Multiple InChIKey=BCPSFKBPHHBDAI-LURJTMIESA-N;InChIKey=ICMUIFDBEVJCQA-DBRPSDITNA-N;NA;NA;NA;NA 347.1425 93.2 4;4;4;4;4;4 347.1828_49 0 3632472.657 1617590.694 1117656.131 0 1382999.783 594276.8437 0 0 0 794639.7614 0 0 0 0 0 0 0 0 0 0 0 430721.8163 0 975977.6151 0 0 0 757649.9035 0 0 0 0 0 0 0 0 0 0 0 0 0 557855.6634 0 772303.5429 0 3137807.911 596554.7077 2770537.466 3277877.332 558713.9554 0 0 0 0 454631.8419 668912.1242 0 628784.3577 0 0 1220390.23 0 0 0 0 0 0 0 2121562.103 0 0 1763451.635 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2037522.199 0 0 687918.5349 536195.0339 828474.6224 1597372.516 1326395.702 5075685.768 1339506.582 1047784.161 570105.7053 571724.2257 0 0 0 0 0 0 0 0 0 1331463.507 0 0 1348185.337 0 0 0 0 0 411368.2866 970636.7123 1589963.974 0 1021307.522 1387920.153 0 0 0 1003782.273 0 982765.8035 0 0 0 0 1205336.658 0 0 0 621843.6918 847364.702 1232671.151 1170502.959 1707129.854 1399992.578 2990695.568 1014328.754 590091.0394 630580.54 0 687847.3038 1054309.728 901619.9029 0 1239015.826 0 0 0 859061.7599 0 4374531.468 0 0 0 0 0 601718.0834 739494.6097 0 1511312.407 0 0 969237.166 0 0 0 863129.0233 0 0 0 0 0 0 0 846604.9144 708720.0292 0 895228.6248 3595574.653 0 C09509;C09518;C11861;C12308;C14161;C17970;C20633 Microhelenin C;Nobilin;Gibberellin A24;Gibberellin A44;Gibberellin 44;Gibberellin A37;Spenolimycin;Methyl gibberellin A4 M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;InChIKey=RJLDWXDBZIDMEF-AHDVUWFKNA-N;NA;NA;NA;NA 347.1828 49 3;3;3;3;3;3;3 347.2039_30.4 0 0 0 0 0 1637530.579 3108598.744 3825056.572 5556634.445 4945180.611 6354376.835 5718403.516 6347455.943 3753005.315 3787319.001 4049192.814 3619668.822 3600230.392 5288250.664 3803280.783 4386910.252 5491269.798 0 8908553.523 0 2141477.314 8790661.214 7681604.868 5627600.326 11049746.1 6563190.478 5999099.229 0 5289671.261 11514531.52 6716016.156 6676667.008 4884642.666 6016373.5 7366181.963 5947453.92 5465802.006 3325646.915 5097051.673 0 0 0 0 0 0 0 0 0 0 3555099.576 1348640.982 0 6181591.613 9375239.599 2802715.451 3653831.857 4291173.864 6145980.956 5589128.624 3479446.152 7100033.043 5236035.992 4838376.219 8113036.273 5211729.556 8718297.024 7713432.037 0 0 5413430.006 9128078.395 7625608.501 3834640.917 6510611.716 4656380.296 3355162.095 5352533.101 6562452.509 6027904.107 4647827.951 10551623.19 5488235.3 7030241.596 4663676.472 4793287.551 4156589.655 6167117.081 0 0 0 0 0 0 0 0 0 0 4180860.027 7145083.159 4495406.737 3985855.978 7018912.193 11799580.12 8795492.482 5158631.546 4154059.799 3253430.507 4442546.265 6406526.171 8860974.655 5291518.071 3111188.166 7431851.286 7505577.998 3389412.864 0 0 5017997.272 5752000.363 4767759.823 1070264.303 3916986.88 7389719.296 7064013.776 5545145.787 6282634.196 6117796.138 9618320.875 10568852.56 3344999.656 3878625.732 2487176.992 6182721.744 7396246.981 8051292.227 0 0 0 0 0 0 0 0 0 0 6242601.038 3996689.026 2291480.375 3046226.219 4610648.163 3169023.295 4983721.922 7015888.56 6747968.899 4585442.686 6460234.782 6672876.502 0 2844967.837 8930172.146 5975544.247 8082559.845 0 0 7635054.701 4119067.938 5437476.385 6189838.277 7422979.774 7281288.322 9877133.341 6139851.976 9826215.753 8764973.236 3799586.339 5316231.649 5088018.163 7021885.89 4619649.613 3596848.456 0 0 0 0 0 0 C04529;C15079;C15327 (3S4S)-3-Hydroxytetradecane-134-tricarboxylate;9-Fluoro-11beta-hydroxypregna-416-diene-320-dione;6alpha-Fluoropregn-4-ene-31120-trione;6alpha-Fluoro-11-oxoprogesterone M+H;M+H;M+H Multiple NA;NA;NA 347.2039 30.4 3;3;3 347.2075_34 0 0 0 0 3213261.234 2808579.232 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2523090.77 2913669.738 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2236270.622 2512835.898 0 0 0 0 0 0 3482240.914 3334578.987 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3060587.599 3038049.608 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2569438.574 2544188.395 0 0 0 0 0 0 3015428.197 3028950.22 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2721103.421 2648605.256 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2099233.298 2107523.125 0 0 0 0 0 0 2704391.349 2538628.868 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2614933.67 2616447.609 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2179973.354 2228511.597 0 0 0 0 C04529 (3S4S)-3-Hydroxytetradecane-134-tricarboxylate M+H Unique NA 347.2075 34 3 347.8933_70.2 0 1560570.003 654531.3118 791551.2411 0 0 0 0 0 0 0 1292354.647 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 723576.3219 756789.8023 1880015.367 1663639.725 400457.7623 388970.216 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 367865.3576 419465.7036 1474117.96 1637209.604 467428.0712 686629.6377 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212857.9293 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 489500.3969 459752.7563 1428336.794 1483661.483 666942.4273 719756.3869 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 584061.6853 550284.6219 1639928.973 0 - - - - - 347.8933 70.2 4 347.933_69.7 2436785.788 2124266.09 1684463.846 1833233.601 1641749.68 1527157.846 438507.0466 220253.2972 427595.8193 328599.0631 572632.7918 675934.9331 3237304.259 512079.3932 624510.9412 897807.458 399515.8499 0 270745.1449 548659.1632 446054.6116 469291.4024 1287390.955 402130.0589 1372133.38 1458942.643 903315.753 739602.0205 758358.2113 460122.2803 453858.925 489102.6216 505619.3299 1406544.221 1005631.316 617782.9156 960684.9095 1140006.101 696654.9344 907802.4272 816871.8727 1225233.755 491416.8624 428719.0648 1341060.27 1409976.334 1421159.028 1488589.269 1726402.161 2325897.023 1758934.718 1709092.845 1004359.589 1122493.723 622284.581 385002.3224 222941.9421 1189641.75 510308.2199 1770218.848 951448.231 803822.6404 955255.6218 1316632.127 860999.5413 649103.7093 175742.5878 942975.8465 1064333.56 773530.9076 503670.2805 602080.9203 980683.3234 968965.3469 693683.476 479627.5848 707798.6135 536891.1633 294307.3584 691514.7033 522799.415 646847.3418 711489.9756 971052.4868 1002775.087 3260477.991 1200126.062 223732.5879 261751.2326 934015.2703 222500.7581 171109.6968 1602087.83 1606986.716 1508239.455 1606645.05 1895172.532 1710922.295 1885340.298 1869262.168 960070.3664 825340.6839 694675.3596 0 2906765.991 292140.3757 793946.7937 271745.3727 385280.8585 1097701.784 1351505.632 379810.5682 514334.6435 1020360.612 582495.3905 0 609839.3895 498353.8378 524191.9506 984167.6134 899622.7375 786977.1932 347524.983 1333808.073 628594.7959 727144.6322 750959.1146 270653.3313 1240959.999 2511949.386 294295.5245 738995.3205 1419028.076 360639.1251 1523027.16 324655.6797 437576.0976 628567.177 636614.7904 327381.6186 1451195.733 1452683.645 1778318.482 1652458.403 1739148.783 1537519.511 2047754.85 2076221.459 870624.2875 822115.7642 453036.4526 340421.6407 0 412955.2214 640207.4101 351675.8468 1062013.345 1091381.923 949394.4502 525793.8554 802412.3665 880944.2311 397070.9043 0 1568050.999 722213.1571 435308.851 812963.927 745813.2123 436329.9698 472973.8799 441641.569 394727.6391 412361.3319 794808.725 880551.1505 857209.066 442055.8069 1239720.488 471044.667 735452.81 712801.122 632481.65 330819.5611 1040831.163 1383125.315 1329208.315 1742286.301 1837240.324 1874241.124 3256542.693 C14744 Dacthal;Chlorthal-dimethyl;Dimethyl 2356-tetrachloroterephthalate M+NH4 Unique NA 347.933 69.7 4 348.0073_119.8 0 2667119.275 2260793.145 1204256.274 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 783329.6634 815427.4348 573059.9754 361421.4402 531946.5979 1306291.131 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 472571.8819 275817.2079 2102835.782 260387.0289 1334007.995 497420.96 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262454.1064 201570.0016 219785.0458 1012361.771 434450.8064 344268.6835 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 503740.7456 315250.0338 944391.5823 0 C11069;C18658;C18874 MC-6063;Famphur;Famophos;Norflurazon M+Na;M+Na;M+2Na-H Multiple NA;NA;NA 348.0073 119.8 4;4;4 348.0134_123.1 0 10838828.39 8759159.005 5949699.806 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5684374.526 2196479.105 3479906.926 4549676.79 7862910.514 5911511.215 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6562695.128 5482719.542 2751908.033 4325994.561 4773574.998 3841862.162 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3762186.452 2827929.042 6044404.944 3825865.889 4354417.223 5821285.684 0 0 0 0 216674.5583 0 0 0 0 0 0 0 2019790.374 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4505410.359 3345349.507 5482686.486 316992.9272 C18658 Famphur;Famophos M+Na Unique NA 348.0134 123.1 4 348.0682_93.5 2412112.315 3471990.865 1825353.924 1153242.247 1025938.858 1176630.373 188372.6511 420696.94 1013947.195 590684.859 1248210.61 2761808.598 2168083.026 650516.1393 271465.8679 823272.8858 1557720.723 770408.5768 912349.4199 656839.3294 370479.6848 635611.5821 834708.8898 673129.2468 1107370.357 949585.3645 1426383.238 323188.3641 721951.4673 1652113.448 772875.8093 583008.9079 585630.5132 555838.8551 920369.8707 963676.5195 1155967.328 1491224.907 736436.2311 659047.7664 1364914.847 1571314.162 1471671.286 1559023.008 1345904.055 1011761.578 872329.61 1179159.439 6077957.643 1813435.381 975659.6834 0 0 613544.8811 0 283623.8373 793781.1458 1139151.71 953566.4596 1855786.65 1542090.275 4679346.775 2655806.621 1120180.785 1861732.259 846077.2146 274730.6568 648356.5631 1460879.296 1689300.928 596545.6065 1656720.816 540092.441 490290.8472 1260297.351 1145180.884 1080076.009 228967.3233 253928.3523 1527436.252 813691.9075 478103.8961 1434727.463 3456133.72 0 4969973.461 1362936.017 968153.4679 782366.9014 1435013.158 580727.3683 1420909.634 1184815.742 1050240.525 79048.12753 260596.4741 0 309268.657 316640.8433 97837.10093 702217.3227 0 3015288.875 0 3651073.615 571496.7564 2869986.683 896005.1427 1023997.858 4217789.119 949163.0598 0 1563427.27 355290.8094 743112.347 997858.8143 1197005.446 1159672.619 1232062.656 597086.2026 229019.8503 371682.0793 4078559.505 2143714.988 2187311.805 909867.7905 1129148.64 466634.0388 2645766.089 460078.1942 1111117.58 794235.806 1733584.533 572992.0404 2968159.947 0 404297.8445 505668.2493 1468529.323 790593.3015 1033064.321 536422.7271 751236.4394 612344.6384 1132269.027 1399468.062 1118095.96 870594.7386 51580.90608 556336.2675 2296909.036 0 268583.047 839738.3116 2221080.183 1192686.354 816705.2259 4273639.904 0 1132820.218 2678315.48 2425835.217 2912166.117 0 0 656275.1462 0 211633.0996 241379.4421 1070748.85 1197355.898 1363381.214 181403.3708 821802.1381 2544952.695 1361081.22 825055.6006 808483.2252 2875873.871 741751.1835 794658.5189 692033.1237 713808.6116 1278118.044 1475891.869 910291.2285 614155.89 677246.313 741465.0263 606406.7721 605763.9688 C00020;C00362;C00946;C01367;C04378;C19970 AMP;Adenosine 5-monophosphate;Adenylic acid;Adenylate;5-AMP;5-Adenylic acid;5-Adenosine monophosphate;Adenosine 5-phosphate;dGMP;2-Deoxyguanosine 5-monophosphate;2-Deoxyguanosine 5-phosphate;Deoxyguanylic acid;Deoxyguanosine monophosphate;Adenosine 2-phosphate;2-Adenylic acid;Adenosine-2-monophosphate;AMP 2-phosphate;3-AMP;3-Adenylic acid;3-Adenosine monophosphate;Adenosine-3-monophosphate;Adenosine 3-phosphate;AMP 3-phosphate;7-alpha-D-Ribosyladenine 5-phosphate;2-Hydroxy-dAMP M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=UDMBCSSLTHHNCD-KQYNXXCUSA-N;InChIKey=LTFMZDNNPPEQNG-KVQBGUIXSA-N;InChIKey=QDFHPFSBQFLLSW-VTHZCTBJSA-N;InChIKey=LNQVTSROQXJCDD-KQYNXXCUSA-N;NA;InChIKey=GEQDRKVFKBSPSW-KVQBGUIXSA-N 348.0682 93.5 3;3;3;3;3;3 348.0698_287.2 4353249.198 5376577.952 2880691.047 2184659.91 1279197.689 1102237.963 998535.9918 700335.0526 609884.5067 915772.9059 844851.882 841660.3415 1004027.168 712620.384 835286.1257 948348.7832 857943.2641 366001.3482 925288.5028 552621.3167 740645.2831 531260.625 486076.2961 985201.2781 550667.198 234865.6591 778505.3996 480581.1539 602821.8234 780451.8194 521401.6109 896891.724 284184.5261 280933.9607 299863.2024 653979.559 619205.5316 745000.9894 406943.821 692253.316 679233.3236 554061.476 672481.6289 624048.1344 632015.3209 678875.6751 2031072.853 1527534.54 5627819.385 7534331.862 2066052.113 1705625.713 504230.6857 807457.1236 959163.3242 799392.7481 668668.9763 813034.1948 783364.8337 893478.1033 850890.3237 806174.7443 3184282.469 1312172.384 1406111.964 694274.1814 425084.8665 1024972.764 700679.1362 710448.6012 891679.4842 1049906.456 544577.7724 407896.5998 755849.943 610656.1101 640727.7218 579537.4047 568698.1942 526524.7217 612336.7211 761431.033 644645.7376 659809.964 526882.3996 648219.5935 720143.9001 490680.9419 658320.7965 802999.1202 538362.069 723854.7624 572078.4145 644489.733 1100067.58 1386642.816 5419026.035 7256413.99 2003338.526 1312424.472 607406.8736 711672.4721 823180.6208 863449.7077 905111.7371 946231.7016 862020.6275 939770.1001 748816.3553 797658.0461 581591.9124 484518.647 807767.674 551888.6327 813358.217 857185.2208 716324.3745 696160.0293 691325.0919 826346.186 557253.4327 715092.4088 586355.5131 539591.9724 621638.5414 475111.1223 656367.7718 0 980163.5569 884751.2159 893892.1668 506646.6283 640479.8728 771690.0864 753244.8613 748255.0482 767651.1162 702913.0786 975172.8051 616607.4282 716038.0892 845692.0368 1418692.66 1629145.723 6049207.75 6561319.179 1738408.717 1889977.765 793041.6663 767797.232 537502.2325 955712.3325 3614021.456 768546.8418 767179.9063 962510.487 578910.2667 681118.2012 0 834242.1437 708218.1758 776743.5553 584341.4858 745657.2423 49311.18277 848181.8568 936473.6845 616705.654 619745.9608 812972.4674 551517.2184 381044.9094 803410.1547 661735.2433 794729.7359 626465.2793 853156.5399 722933.7773 464797.656 915779.4661 804037.7246 447334.8215 744891.5981 643291.6359 505252.9777 675084.3547 732227.5133 1381908.471 799370.8136 4596615.117 718583.101 C00020;C00362;C00946;C01367;C04378;C19970 AMP;Adenosine 5-monophosphate;Adenylic acid;Adenylate;5-AMP;5-Adenylic acid;5-Adenosine monophosphate;Adenosine 5-phosphate;dGMP;2-Deoxyguanosine 5-monophosphate;2-Deoxyguanosine 5-phosphate;Deoxyguanylic acid;Deoxyguanosine monophosphate;Adenosine 2-phosphate;2-Adenylic acid;Adenosine-2-monophosphate;AMP 2-phosphate;3-AMP;3-Adenylic acid;3-Adenosine monophosphate;Adenosine-3-monophosphate;Adenosine 3-phosphate;AMP 3-phosphate;7-alpha-D-Ribosyladenine 5-phosphate;2-Hydroxy-dAMP M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=UDMBCSSLTHHNCD-KQYNXXCUSA-N;InChIKey=LTFMZDNNPPEQNG-KVQBGUIXSA-N;InChIKey=QDFHPFSBQFLLSW-VTHZCTBJSA-N;InChIKey=LNQVTSROQXJCDD-KQYNXXCUSA-N;NA;InChIKey=GEQDRKVFKBSPSW-KVQBGUIXSA-N 348.0698 287.2 3;3;3;3;3;3 348.1341_99 3664895.507 0 0 0 4674621.49 5085615.521 0 0 0 1157669.64 916097.9297 0 1067970.631 969492.5409 0 1647530.652 2324768.172 0 0 283831.5085 604428.4298 1736093.73 695753.7939 0 2351452.892 2411340.336 0 0 0 0 0 0 2674545.086 0 310046.0321 0 971685.2882 339296.1487 0 0 852143.2487 707860.6541 508166.9118 0 1823038.994 2890359.881 190336.3224 0 0 0 0 2245501.21 0 0 0 0 143511.3421 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 73663.77013 0 0 0 0 0 1260583.423 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 975667.0881 0 0 0 0 0 0 0 0 0 0 0 0 199979.0935 0 0 1262621.112 0 0 0 0 0 0 0 0 0 672341.7928 0 0 773912.6221 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 827936.8399 827917.8287 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1369935.015 C15028;C18559 alpha-Ethyl-alphabeta-diphenyl-2-pyridineethanol;Metominostrobin M+2Na-H;M+ACN+Na Multiple NA;NA 348.1341 99 4;4 348.2743_24.1 4014859.819 21047807.6 14715410.96 12715343.52 0 98255.31049 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23549367.33 0 0 0 0 665703.3556 22475302.1 0 0 0 0 0 0 0 0 277747.0169 1609560.421 9737703.355 9712697.091 15319151.38 19701214.08 13603517.29 14818904.86 1368287.711 0 0 0 0 0 2855574.059 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1761039.473 498703.1749 16458603.88 17330424.05 18605800.86 20350097.67 16721300.57 16429870.6 641752.5494 304702.3384 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1479868.716 622929.4221 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1545849.362 0 14812030.95 12024091.81 18997658.24 20377104.28 14580841.92 19175335.91 0 890080.7625 0 0 0 0 0 0 19291709.35 19581302.28 0 0 0 0 0 0 0 0 0 1022726.44 1494190.497 0 0 501636.8391 0 0 0 0 0 0 0 0 0 2169918.351 0 0 0 1377926.654 2592162.216 15125457.68 15251912.74 17977285.14 3500591.157 - - - - - 348.2743 24.1 4 348.3106_23.5 18022250.88 14003023.33 15216882.3 12711211.46 6932138.439 6882780.147 8593021.475 10086185.03 9743966.714 9831675.598 9341478.258 8843139.453 7200050.038 8122146.024 11420794.73 10292212.45 10446114.24 9828420.09 8646733.959 11125203.7 7863821.897 8354255.004 10528022.93 8260692.486 6243777.194 6023584.063 8285141.021 7492850.302 9001279.429 3332000.768 11295361.94 9969546.398 11306260.66 8787182.963 9507912.971 17143339.42 9434962.734 7014908.165 10670402.13 10402061.88 9633404.825 9036559.658 8464722.68 7620238.136 6426653.734 6108906.684 5305417.495 8369904.456 9852175.151 3421279.717 12812923.36 11836197.14 3588069.735 5073222.88 4063713.1 11875392.21 7224494.777 10171190.17 6880439.389 8711061.176 9170637.401 6496465.629 5911624.745 11032173.95 9583525.068 13103636.06 12431452.15 15744896.33 10676003.78 13664566.31 7819237.12 11144282.05 7225876.961 4593654.571 12355667.83 12447017.13 9905151.16 12112245.45 8377092.757 5207524.962 11612120.3 10079393.09 8987428.413 7405781.501 9049391.812 9479596.295 13054640.06 11791329.41 10152715.52 10210560.7 13091119.19 8671399.136 7185092.725 5861366.728 13575835.16 15551987.16 3558080.695 7144485.741 15187151.76 14209225.36 5862214.82 6862603.942 10895317.01 10365391.75 11924401.09 13128333.45 9921936.94 8385422.238 8982216.091 11962932.51 5544744.061 8666753.008 9047976.25 9216030.801 10689942.48 7429270.807 11475600.52 7967342.988 9658847.535 11715919.55 6348832.615 5647378.002 8878419.475 10957131.1 13230876.24 6575182.235 10706334.32 8081830.649 10054371.08 12853720.3 11796319.11 12164671.35 8593087.026 9314742.368 11006361.77 9569638.815 11278426.24 12964088.24 12405519.99 9337622.581 4893340.056 4872464.784 14204720.74 0 6332065.217 4920231.369 8659082.356 15561187.77 5895182.906 6007886.343 7782111.75 9992285.212 10394154.63 11239568.48 9630174.901 9808356.053 16245456.6 12831510.5 8061352.541 10620999.04 8784179.117 8407975.264 9236110.79 8952642.962 7862471.068 9148305.72 9525086.566 6434933.438 5070201.748 8139399.646 8578079.578 7742637.952 10716362.65 6818975.482 9258870.89 9638146.028 8483368.273 10678911.86 10543147.1 9055734.096 7545139.211 9574306.308 9742999.253 10849390.58 11910834.81 6043058.858 6886814.907 14042309.58 9344661.082 4493558.683 12969575.1 - - - - - 348.3106 23.5 4 348.7227_56.5 474181.671 17940344.88 10951610.45 10953113.92 2141749.785 1405117.421 874757.8439 635492.4504 1247480.647 2331698.648 1407859.724 355757.558 341130.7303 2456300.428 535944.6819 1408693.3 638115.3816 744233.2247 699796.1478 1077289.858 1009167.898 1828063.977 1056294.268 1307564.57 3396534.291 2538360.909 690313.4136 1517898.813 2047391.026 99941816.46 2273769.175 253991.9114 167956.9734 1058594.897 1084452.135 84782217.72 1850960.504 1388096.896 461891.9916 931620.2585 630121.7538 1765959.645 1696348.174 3366076.807 2620802.366 2297440.807 11941921.58 11234159.06 17557864.28 70233628.68 40347137.71 40829764.2 2530854.351 2252819.408 1655263.251 2286897.218 2499700.963 2729834.163 2778151.693 0 2967674.166 2361415.989 619210.773 446777.2992 0 1816471.597 0 854119.6751 643559.6198 0 1468893.966 894250.6046 1437152.799 2302180.579 1404035.139 0 1625365.572 0 0 641787.9344 0 0 3760409.611 0 0 8401926.003 0 0 0 10548760.68 0 0 0 0 33614235.44 33240974.77 57604813.31 51374557.62 46802280.76 37358475.29 1849302.672 1832239.493 0 0 0 0 4098763.496 0 1503977.959 6184694.858 1409551.439 0 11875185.6 0 0 0 0 0 0 0 1156779.137 2198954.636 4284164.883 0 1611109.397 0 648695.1263 0 14440492.83 0 0 0 0 0 14692226.03 0 0 0 0 0 327511.6762 0 34950341.11 36654675.53 55510134.58 14757431.02 13848725.89 13744268.04 670863.8835 555822.057 2255540.974 348188.9047 833481.0285 259948.1426 1088172.207 0 75126606.25 101858025.8 795880.4854 156470.4204 2255505.863 3295317.443 7825871.269 3449277.465 0 1751510.685 1081930.365 573307.3286 767123.6958 2206596.663 1521690.281 1168888.428 666448.0925 0 3237455.569 8434743.591 1666594.64 194362.4576 3981599.527 2163445.562 0 1551936.374 1096191.101 3483777.685 3122277.982 0 0 11862970.98 14020727.33 15080398.58 470050.8797 C18846 Mycinamicin IV M+2H Unique NA 348.7227 56.5 4 348.8131_62.4 4460151.823 12264894.8 5997076.405 6728085.322 1927421.634 1388515.466 2108712.663 2306716.154 1561215.438 1618835.574 1654940.34 1628761.79 2619644.041 1511483.429 1607059.559 2452572.971 1599935.535 1573416.828 1682808.727 1553009.052 1534108.537 1825478.444 3381406.136 1706360.519 3373543.002 3939675.091 2847043.89 1438424.337 1728627.855 4962866.103 1616904.128 1660942.011 1943535.43 1598865.313 1612177.392 3735763.954 0 1734972.777 1580933.854 1643413.075 2397744.791 1601985.287 2495787.479 1592089.302 2233543.755 4530054.997 6268586.263 5598598.581 9843272.297 10093364.62 4346914.122 6095179.806 1921110.764 2821651.572 1844685.819 1600601.691 2520081.237 2724921.308 3393861.296 3529595.593 2836254.341 2821248.54 3253412.173 4974973.402 3127853.502 3039307.185 2919820.943 1512994.402 1629134.127 2625613.293 3031655.09 2004557.872 2965631.289 2855139.203 1464883.972 1884885.136 4026998.374 3077604.616 1131484.76 3706712.748 400433.877 516551.8437 3517916.279 2488859.845 2429011.39 1627455.342 3697831.524 458172.5409 3162339.908 1303752.399 1640984.048 3502462.203 2284577.182 2964170.425 5083016.21 5702862.533 8101960.399 9683709.437 5530936.278 5857533.688 1954005.041 2505186.815 3450422.336 3073761.414 4178434.815 4185121.229 2867179.402 1643304.838 3263745.201 4708035.199 5707366.132 3148086.521 3485756.726 3321905.729 2457318.27 4810198.225 4077879.16 0 3796050.022 0 2240537.647 2366459.901 3715561.339 2674993.547 3107913.306 4671251.772 3204777.541 3565825.549 0 2456827.181 4236900.106 2479602.141 3391384.282 2938474.003 4547507.355 4483705.675 3053718.046 2207939.026 4805572.254 3570199.605 2003691.515 2125489.121 4404676.265 5776091.863 7770173.295 8714326.747 4975854.435 4223996.069 2307235.784 2607705.224 3147009.335 2302415.608 3617652.391 3618427.457 2343461.165 3350978.313 4904513.864 1932861.655 2787711.605 2463866.157 6227513.615 4080757.124 1824871.262 1244672.67 5078052.252 1575990.744 1982159.088 1443475.522 2490555.02 2390350.97 3973790.311 2783122.226 1659067.053 1285325.527 3969447.969 4328731.183 1382538.558 2281676.795 3998683.48 3023649.249 2843266.654 2316735.394 3289957.2 2555082.88 3756803.659 1827405.114 2855081.375 5931459.347 6356213.541 7720386.796 1964252.343 - - - - - 348.8131 62.4 4 348.8879_53.6 0 0 3122621.946 2305627.199 1582669.83 3703778.721 0 1495499.214 766681.3567 5783503.425 217517.8332 0 551543.142 0 0 0 4309023.708 814309.7904 0 0 0 0 0 0 5709659.136 3771373.807 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2307100.923 0 0 4107081.547 1197444.169 5450376.505 3773886.11 0 0 1813960.603 1711764.328 0 387718.0526 0 1212289.595 921651.53 640584.5475 966795.5932 0 0 0 0 0 0 0 599654.5895 0 0 0 2985443.035 1465011.196 0 0 3136589.712 1189759.498 952401.4166 1843060.023 1135939.372 0 575771.3221 0 1356456.68 0 1880188.649 4872916.204 661934.5324 964084.8714 0 0 1764074.185 6549497.6 0 3420796.932 1645389.512 2191002.532 0 0 1364538.655 1611371.622 0 0 940121.6524 2244737.625 3633743.599 0 4435800.785 0 0 0 9467879.808 3230521.92 2671393.885 1742516.999 1106790.43 1191197.557 1024800.844 558966.2263 0 959251.3609 853797.5862 1622912.79 0 3079069.912 2806257.274 2617806.951 1343753.19 1308331.893 0 4005679.054 803542.0116 1915043.823 5218927.19 835999.077 0 908383.7996 0 1387516.007 681448.2455 1297805.208 1440362.443 0 0 2005182.884 0 1185629.031 2149680.202 2464267.741 2231701.856 0 838519.2014 0 1884085.721 5223064.774 3811306.255 3528065.896 578265.6488 0 0 0 1892282.751 4558248.007 674652.5507 0 0 987978.7642 0 1384587.535 1574221.866 320014.4952 2548243.403 0 1565069.279 2125062.062 472975.298 8005712.247 2285486.64 0 288874.4009 0 4756890.387 5548739.889 1948878.206 0 459403.5293 0 1115621.56 1911728.168 2397623.522 0 0 C07459;C15229 Dichlorphenamide;Diclofenamide;Ziram M+2Na-H;M+2Na-H Multiple InChIKey=GJQPMPFPNINLKP-UHFFFAOYSA-N;NA 348.8879 53.6 4;4 348.918_69.9 1832571.464 175048.8179 0 538444.2147 1004752.856 457729.1726 894427.2095 600434.151 704051.766 1941321.389 1805495.081 1842995.509 1485886.058 844327.0999 966941.3792 987471.106 1050764.474 865349.4836 667700.7082 914564.9559 1143717.933 1092873.84 488543.0205 598417.9386 979500.3515 940247.7128 1308016.933 2192083.501 1612661.959 2407183.934 678522.5834 691548.8606 795653.5258 1880967.386 674758.5483 2814501.971 1949346.992 1008189.022 684626.0684 1359061.89 1104202.755 1641079.072 1620458.175 1268383.771 853455.5128 865346.0708 3622777.385 572671.0705 453788.8926 0 1066491.789 0 391297.551 1108544.873 816797.8187 855349.5056 1760735.291 638351.2492 296212.644 3208375.206 356547.8883 957424.6978 916699.6184 1998151.975 1181080.33 858575.698 1873987.756 1964172.241 2168418.664 1292381.746 1304203.451 1690700.083 611076.1032 487203.2303 1709798.576 2102421.14 1007258.979 1506153.81 2085787.788 1483162.903 1321128.149 873316.1082 1003839.901 2002036.319 534569.5446 2442810.458 2040262.36 950025.6405 1304476.639 2222864.846 740718.1908 1407949.646 393379.3429 178787.3135 720307.4298 0 0 0 0 1974042.786 469107.6059 300893.851 2535794.563 1592899.971 1708512.019 623450.4332 1234842.94 1193932.536 2329973.224 2402778.712 0 1473447.542 2232525.35 1742812.587 1098985.527 1141508.235 613934.9394 1457241.33 1868528.432 1295081.155 562697.9295 306583.6516 1480463.316 891031.1081 862342.7013 1037471.89 858138.7309 1065452.196 1217803.106 481157.9195 1175889.685 282966.6012 2209608.961 302458.0836 2202470.338 1359505.408 639316.3297 1116879.966 1463142.683 541082.143 611998.7247 1222701.825 0 0 0 0 0 0 615352.1824 656093.7022 1592791.051 909019.2361 653675.7227 1075082.4 1213351.85 659511.85 2270604.927 1555239.281 537108.052 1102099.558 1329872.101 1280960.438 2877168.454 3012743.236 3067431.861 934655.1269 645023.9847 586640.5241 308697.7333 1020030.078 1705995.39 740734.7328 343459.126 1572256.497 831312.8212 574921.2846 1302639.596 1041247.653 1402016.467 687656.2097 1335486.791 607744.1172 428653.0986 1895353.033 728361.1858 1509288.533 1141756.076 0 1260297.546 0 0 C16248 26-Dibromohydroquinone M+2ACN+H Unique NA 348.918 69.9 4 348.9493_66.7 0 0 2854485.915 4359435.779 5386728.377 5814272.396 677842.6324 990045.9427 2001888.177 3592096.903 3441554.99 3088238.73 3113377.546 3065980.869 1386935.485 4365876.507 1424140.351 703570.799 3214168.854 1125509.908 3019211.544 5023733.001 927439.5068 969958.5159 8461487.493 9787156.683 935149.9222 3003797.228 2541288.7 2064952.369 686619.0469 989348.8848 4505919.556 2138355.384 3677473.461 2366763.654 2098178.793 1593720.846 393985.0388 1680713.233 561866.5373 4597723.162 6149308.368 3989918.896 11112641.29 9995809.769 6094577.166 4591184.064 0 0 4824908.698 5434916.78 1232889.873 638497.4209 2146621.044 0 1573991.079 0 3435037.753 773009.6286 0 0 4674183.178 0 0 0 0 1889821.303 0 1983290.844 608870.061 1101016.312 509777.4547 0 580673.4302 4555939.058 1205026.176 0 0 1337367.612 1741054.583 2650897.823 6401768.367 3986622.45 3121368.316 3545513.998 3125802.862 1264450.928 488408.9532 3583269.839 817876.8916 3702117.632 8311624.726 9356554.462 6760727.582 6500518.055 2767573.99 0 3209312.309 3366162.686 272180.9621 724903.7933 8488555.232 710571.2079 3249653.592 3746171.329 591076.7003 1333808.207 3671372.288 2860366.521 4339217.972 484974.7234 8024803.777 3887545.881 1453201.901 489559.8932 1834317.408 5504377.502 2730555.836 3419774.381 0 0 935348.1975 2836797.6 2913228.355 5183405.225 657772.2518 3083046.705 8042914.769 4743978.789 5545548.154 1572420.992 3313183.409 111784.9837 3744067.249 2112640.097 113731.0891 1152567.335 6482012.502 530568.6726 8467336.707 7879971.965 4185440.83 3826565.488 3607681.378 0 3116987.085 3396557.003 0 0 5520067.758 0 0 0 1027493.44 2789042.698 2427019.73 5028996.818 1983457.916 2319924.115 5424519.503 5435503.365 9477519.045 4179685.04 2795810.577 3997746.74 3188832.201 0 0 5266574.366 4485800.014 4589389.336 0 4066895.344 3961577.702 8247319.749 4195480.696 1365546.101 7566250.528 3481618.297 2747267.059 3414456.514 3272958.405 4975725.833 2849118.996 6390651.755 5516508.661 5179642.891 4124605.347 1555878.934 0 C04706;C04729 cis-2-Chloro-4-carboxymethylenebut-2-en-14-olide;cis-2-Chlorodienelactone;cis-4-Carboxymethylene-2-chlorobut-2-en-4-olide;trans-2-Chloro-4-carboxymethylenebut-2-en-14-olide;trans-2-Chlorodienelactone 2M+H;2M+H Multiple NA;NA 348.9493 66.7 4;4 348.9494_15.2 0 0 0 5756.265573 80059.16535 80104.23866 72535.52855 0 35560.08993 84548.46696 94842.30936 95941.19664 89305.95477 120623.3409 83337.79787 94645.78973 74006.72137 37343.64078 65305.76972 111724.0667 110356.9932 131536.4905 91256.27686 177270.5746 124359.9182 344182.448 124985.5357 144429.7107 119082.7351 25287.43199 45244.54119 61571.89677 150231.9978 79787.82403 99436.18105 176998.3318 164223.6545 141708.635 70273.74988 39622.09657 81376.20745 50957.13242 207519.2725 249062.4403 322140.6983 504125.9878 398944.716 311978.47 0 92503.5227 97323.26771 113777.3952 115370.204 93253.85068 95585.88573 0 93604.76611 0 99799.37508 115243.7442 0 0 118837.6224 0 0 0 271977.234 97768.33932 0 94507.76401 93900.42322 89177.58897 91573.89731 90932.33308 676387.4872 104968.9504 114657.1879 0 0 88630.8487 103064.6248 99965.81784 86753.40106 111317.8152 118501.8989 103874.1343 91113.46688 110076.9235 101953.9491 111689.7655 108688.871 101795.5196 118140.1321 131041.6999 123783.4933 123321.8943 118454.9877 0 641880.6047 105239.2932 98045.86306 55070.75656 109087.5112 124530.8323 53360.68473 97848.51855 82180.40277 99073.38995 116244.5884 64451.29805 110629.9144 102627.075 227563.2161 124066.405 98047.34685 41429.50248 130593.6119 76858.77796 96047.19343 122971.3655 164881.8503 43343.59589 42127.2563 86694.10211 52276.7737 156429.4215 163314.9645 72140.31514 103923.9104 89578.59637 74256.20444 63280.58511 152486.9826 86099.10098 85512.26072 70923.6046 85908.43354 63985.75789 100442.9312 182596.1171 167297.4658 198517.2196 179238.2927 209207.9506 136229.4299 0 53977.43246 56793.94404 122237.3412 0 68568.16432 0 0 0 72723.69463 47156.92829 0 135472.0717 82163.01461 0 161570.5265 257696.8302 249872.6063 277596.1725 185653.7036 79868.17601 101237.6085 111352.3165 19047.98591 198255.7205 76888.80492 62345.53746 74192.04297 90888.62673 282792.0007 159413.2911 233435.1172 177083.1128 270718.624 170170.2926 170312.6858 196377.1752 126881.4501 75824.55719 167390.7945 270390.2923 394038.1119 279757.7624 259198.273 129331.3101 0 C04706;C04729 cis-2-Chloro-4-carboxymethylenebut-2-en-14-olide;cis-2-Chlorodienelactone;cis-4-Carboxymethylene-2-chlorobut-2-en-4-olide;trans-2-Chloro-4-carboxymethylenebut-2-en-14-olide;trans-2-Chlorodienelactone 2M+H;2M+H Multiple NA;NA 348.9494 15.2 4;4 348.9686_64.8 1399717.044 0 0 0 816272.4711 1988726.009 2944633.864 2046936.791 2134391.192 2302130.008 2490886.062 1705612.738 1970824.832 2635534.976 2138204.333 1514856.847 1359694.856 1631731.366 1871852.606 1702111.723 2775143.796 1158704.573 1105156.918 1976707.667 1804866.249 1423860.559 1646992.848 1491297.641 1777774.443 1892530.591 1203848.417 1012055.078 1227428.432 869146.2676 1450552.174 2244475.108 3104374.077 966145.0391 1644764.861 1667287.735 1502384.064 1084402.202 968953.8028 1344884.099 789302.9147 1216166.252 0 0 0 0 417458.5368 0 702333.1535 259786.313 1825956.229 1440826.856 1501949.645 810633.3047 1008856.73 1819977.58 1905981.635 2243558.76 2013673.489 1257553.805 3692086.98 1725200.313 2682990.939 2074482.56 1809107.412 1577137.57 1713999.916 2025311.815 712279.4304 409417.6446 1587510.518 2025989.16 1738145.671 1786164.367 1892641.878 1626772.7 1678984.743 2085530.977 2200958.449 1455838.023 2305746.538 1566007.721 2283568.273 1427879.622 2023949.62 2085224.389 2188410.867 2526451.064 442639.0725 454728.0863 1248477.382 391637.8069 0 0 0 0 628010.8177 709287.1027 1420466.139 1546407.083 1245112.038 1814751.71 2122519.292 2215253.367 2576555.697 3598314.302 1043891.423 1144613.982 2532047.928 2025260.13 1816246.214 2148553.418 2387814.08 1164909.039 2248900.929 2421280.464 424120.8832 705780.3796 2474271.239 2000118.768 1922966.482 1685117.174 1654101.952 1777638.562 1495326.56 1693516.155 1638866.765 1525153.619 2268436.261 1081675.457 2099621.655 2850620.138 2058829.795 460000.3546 2162654.27 1386581.381 2048951.19 1848362.949 0 0 0 0 0 0 539583.3471 783382.9967 1622394.886 1377870.604 1614235.294 1769125.353 1760166.744 1287801.262 1767762.383 2106554.55 1226519.844 1280564.172 1833178.899 2364758.615 1988628.051 2235129.82 3998913.067 1890883.339 1974543.778 771681.1872 870980.4202 1115037.009 2172721.466 1934808.09 1374992.735 1634420.97 2409460.747 1673677.783 1814717.659 1545068.238 1470384.275 1875526.522 1795823.487 1497985.586 2207484.146 1373261.25 1857122.893 1832611.784 837895.7471 0 0 0 1200432.337 - - - - - 348.9686 64.8 4 348.9899_65.4 6326416.52 4914565.931 5685419.018 5858773.34 2908191.947 8401130.249 9191336.559 10482947.04 8682713.185 11358006.8 10125350.73 9060065.742 8434509.797 12859306.81 14783956.68 15778863.11 13280237.75 11418145.23 10141932.09 10288834.39 9758394.12 11246967.7 7135647.35 10333494.5 10771883.43 11004714.52 9808320.668 15785837.78 8532508.947 13759141.25 13265012.48 11952576.54 10609655.71 11303566.32 10764735.88 9646959.457 11304235.18 12461062.74 11876793.58 11459207.2 14430449.43 17562934.34 18648504.59 17008863.73 10413804.72 10892479.94 4229367.804 6182882.49 5481118.985 6291127.107 6430814.824 7263149.999 10789748.34 10510137.15 16434562.71 13792916.6 14716627.22 14423982.5 11915526.62 10640409.03 12642575.1 10838149.12 13177453.78 8464026.262 6444606.435 3151947.111 5678874.481 7580430.235 5989694.473 9213326.945 9709094.486 9843984.016 9098716.877 8138203.062 10356917.67 12286176.71 15315312.59 16119646.95 12532632.64 15267308.37 16061117.39 14959690.24 12128965.76 10908278.46 6513804.62 11363696.53 8946829.933 9299284.168 11124867.31 11582602.97 10741323.89 7658632.799 7428272.928 15248589.31 9714967.993 7763253.874 6307032.112 4935039.597 6681124.514 5127577.988 9363101.452 9100680.992 11124098.25 9736955.606 10172303.99 12407392.58 10960640.38 11628614.31 13645457.42 13438960.3 16382045.83 9738280.381 16649995.43 15421643.96 12094281.06 9554283.942 10613365.99 8985493.137 9280385.388 9492425.871 6790426.8 9353014.563 8851992.261 9617776.724 10550100.96 10124344.48 10339151.62 12105483.57 15087846.22 15552850.58 14876653.93 10808156.88 9784491.113 10198468.87 11136612.63 8232161.559 10017375.54 12836699.57 13994418.33 13674537.94 6473782.806 17481615.89 7931893.53 9460409.4 7417209.344 8058851.159 6828786.123 8131183.139 8401807.74 9229447.772 12589029.41 9904427.023 8213766.465 10688245.53 11431751.5 13674109.14 12313518.45 13243697.03 7424184.434 11313171.7 12647770.55 12325178.35 8924695.871 7931704.552 10769571.16 10275853.52 8663419.712 8605360.167 7582721.325 16908343.55 15896423.1 8735524.278 12995101.09 10555448.94 13228302 10006082.93 12561312.82 9428096.794 7215253.83 10343998.76 12795894.95 12700733.7 7355986.124 14934192.58 17962510.67 14145457.16 5283141.423 7856943.064 7447534.472 5139030.398 10563004.12 - - - - - 348.9899 65.4 4 348.99_277.3 2954709.341 1786059.288 1704773.22 2459327.334 3678326.278 3462240.104 3972473.775 2713839.757 3686053.293 4912622.291 4652101.231 4670274.548 4629429.284 5613718.328 5804582.968 6057893.164 5676690.042 5217553.669 4207633.629 3152765.055 5027079.383 4193165.494 3870553.519 4349871.851 4448969.544 4665078.922 4412339.244 7909038.048 6939293.573 6142007.027 5228952.654 5397012.5 4754034.68 5606412.604 5146736.195 6973229.381 5863108.829 5404912.399 5537906.32 5758197.221 6826594.895 7737725.249 7977363.714 8411496.479 6147136.229 4862960.387 1858828.534 2854253.596 2448159.923 3095975.991 3945024.627 3638399.255 5391637.571 4208608.333 6326695.749 7303608.877 4741666.353 6015854.801 4583611.361 4651327.946 4056990.428 3935412.838 4258226.853 2526981.842 3224088.765 3303845.262 3489605.768 2669391.632 5295079.107 3722617.004 5065029.017 3913302.987 2825622.276 659713.3432 4640513.815 6173800.41 5136662.545 5269242.648 6897912.277 7077524.779 5370399.961 5716667.237 6179833.822 5259682.078 4509509.126 5005045.183 5168696.056 5769690.727 6439294.407 6256808.872 5891374.228 6073974.788 6278637.236 5663890.726 6259760.904 3780361.097 4809122.068 2961876.89 3145779.955 3279512.396 3662947.065 2547641.115 3282275.945 3600002.524 5332678.397 5473499.115 5322522.435 4620538.184 4729393.652 5546229.845 6024573.696 5843866.547 6380677.155 6098571.523 3326589.599 3983693.963 5138966.451 5263819.926 4273091.188 5060332.757 5655607.076 4171852.919 5308859.724 5015581.102 5440960.93 6018585.447 4455018.527 4146085.476 6977402.239 7287184.183 6984816.581 6592977.345 5365416.393 6534329.967 5994508.482 6203053.071 5603528.801 6091517.816 5795330.964 5773432.125 1415354.245 6053078.494 2934959.618 4592857.913 6385480.852 5131813.891 2728119.672 3586894.306 3075214.517 5263010.061 5345692.905 4461141.36 5962011.97 5240069.984 5232096.338 6612593.401 7311590.756 5805292.895 5499509.113 5677631.572 4002709.701 4952150.185 2150242.705 2149126.491 2096869.343 4158487.634 5148696.759 4555935.585 3275330.598 3821402.034 6572069.153 6061546.31 7432842.448 4527007.114 5640639.895 5150889.973 4984522.172 6515067.841 2697310.562 5840543.207 6237233.186 5768806.702 5841048.186 8152213.244 3924914.469 6721751.169 5446338.4 4136438.605 2927209.099 3346980.073 3540782.156 - - - - - 348.99 277.3 4 349.0373_53.7 0 695305.166 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40829316.59 0 0 0 0 0 0 24911560.38 0 0 0 0 0 0 0 0 0 42216486.45 0 0 0 0 0 0 0 0 0 0 723587.6821 854113.3493 665485.416 0 0 0 0 0 0 2252857.239 0 0 0 0 11941073.66 0 31625229.75 0 0 0 0 0 0 0 0 0 0 0 0 0 22487656.57 68689177.52 845530.4023 0 0 44004098.37 0 0 0 0 0 0 0 0 0 0 1580166.528 594385.3754 780272.252 1743791.9 1569161.625 1321408.814 0 0 1464222.202 0 0 0 0 0 0 0 2034350.647 0 0 0 0 40301356.95 0 0 0 0 0 0 43989911.3 0 0 65567511.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1345949.872 1548266.471 1667996.333 3813618.552 3205935.438 3347101.986 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4170800.043 0 0 0 0 0 0 0 0 0 0 0 0 0 65331687.63 0 0 0 0 0 0 3323364.575 3381263.538 3858954.402 0 C04639;C10979 24-Dioxotetrahydropyrimidine D-ribonucleotide;Chlozolinate;Dichlozolinate M+Na;M+NH4 Multiple NA;NA 349.0373 53.7 4;4 349.0618_77.8 0 0 0 0 1898315.859 2102844.328 261647.2444 504949.783 1901597.125 2199201.435 2148130.888 6279538.253 4289852.294 2009264.758 2521072.392 2959628.88 4128889.934 556815.6255 2176134.556 1362029.004 1866960.205 2482742.703 2451487.96 2541222.774 1614449.939 2776115.775 3651873.068 2201354.895 3929627.248 2421767.769 1266821.415 2143028.259 3943189.87 1697580.45 1802017.272 0 964947.4061 4278391.849 1581936.908 3800988.296 3496639.069 3866906.014 0 2025267.651 3849541.854 3105958.712 0 0 0 0 0 0 817763.6356 964797.5566 1842332.842 0 1484346.145 1434741.261 1221281.054 2716684.029 912203.2862 1277022.65 2131287.863 1802617.829 1763705.773 1462476.726 963619.947 1520088.27 2501155.546 3745044.071 1409715.776 2848655.579 1149587.324 1007498.64 2541691.6 1602632.466 1886915.328 1600038.53 1986072.651 2113324.719 2495576.745 1900782.307 2218490.654 5149721.674 1692518.713 11412399.48 3008415.34 2565909.306 2333333.967 1990894.611 2331545.7 3957361.029 2741148.892 2829555.215 1033796.077 1327996.539 945410.8529 389298.9414 397831.7808 560947.5464 858193.8754 912746.5077 2140359.216 1995419.844 7720715.938 1531044.124 2983654.364 2038064.952 2522351.176 3608520.822 2612443.943 851450.2325 2169630.21 2019033.093 3500088.586 2410360.454 2678384.603 2600487.333 2174297.501 3681560.728 682172.7698 1053890.689 2918419.457 2828986.628 5296929.221 2990321.651 3500299.93 2276201.529 5066950.519 4086682.981 3033013.391 3308081.973 3010988.63 1985346.785 3949138.737 2017246.351 1678736.149 2513378.196 1750651.977 1664784.452 1983864.651 1874013.819 473721.693 395985.0442 319271.5726 545154.5646 559615.9454 412226.2538 639414.782 780026.3031 2054070.745 969066.6544 488914.1497 1760025.663 2336058.899 2994790.522 2995599.281 1412009.399 2856164.953 3964068.904 6854475.939 6543698.532 2481139.348 2430112.433 1694959.078 2156542.647 1607358.499 785464.2445 790698.4984 2851081.753 4323083.863 1139936.459 1091838.835 4703639.625 2512616.119 1904798.442 2931491.652 1652795.776 2732709.606 3811633.241 3703011.775 2301779.072 2712186.17 2782354.784 4162072.359 1885787.685 1765714.791 226459.8787 389875.4077 345684.4318 1198551.801 C08555 Miraxanthin-II M+Na Unique NA 349.0618 77.8 4 349.1102_82.6 0 0 0 869560.6263 2862959.501 3430772.973 309090.0747 0 2741836.279 881893.0562 884786.1587 913189.1673 484200.936 1184850.148 572946.0524 1134490.494 482831.9938 0 339081.5288 0 1099670.518 1011752.179 696819.6586 0 3178162.623 3166486.093 2111894.317 917178.6873 0 0 695327.5034 975576.9961 1721576.023 0 0 0 2074807.056 0 0 1654882.194 290629.1356 631629.111 1766952.211 931900.2413 3439597.334 3775839.528 558113.0984 445983.7412 433685.6516 1784675.558 1084864.608 1116444.326 433698.812 683646.0944 1044598.93 0 59152.42676 0 610982.4464 372146.4158 836091.7014 0 1869688.885 0 0 1029663.832 454837.5724 174323.2185 2309864.194 1378879.958 162321.6573 1350299.109 934344.6954 540555.1399 2123578.828 1963724.759 710082.8355 0 916715.2908 2407998.693 0 172548.6848 1150445.173 1935124.054 0 1681453.806 1681983.508 0 438986.2243 3781207.23 121763.5864 1516485.903 3667566.618 3158098.346 742826.3608 1429256.731 699560.2125 430593.0498 1631558.594 494425.9379 591469.0566 741866.1057 1841745.556 634074.859 649782.5971 1549875.446 0 349338.4061 0 4697743.792 3447082.724 1507239.974 1747171.615 0 0 664459.0148 451233.2955 0 2404431.431 644983.3196 589359.9135 697200.3726 2378536.729 1437576.06 1388763.933 754554.0576 936045.49 1257971.958 968394.5751 0 813977.2305 646068.845 1844868.617 375099.165 2970078.039 919709.973 0 632517.8932 0 759606.8147 1610115.545 1305552.206 428777.4693 0 628471.0659 434325.6314 0 0 570245.4815 320416.7473 574950.2405 721738.4081 950661.6919 281062.2765 1572775.703 585191.466 1194929.559 0 507984.5475 2146979.044 1831912.519 2376890.721 0 0 3041394.796 1212463.039 366010.4181 376693.6406 521360.536 2265464.934 586456.456 2392463.449 114784.2342 1415793.891 1463252.455 2619162.282 1833452.189 872235.7956 266209.1881 627895.0755 3026745.974 2270143.201 497444.0677 3362772.851 1207129.097 1594009.514 1546636.875 0 0 1535626.163 460889.8992 C00493;C01682;C04236;C04332;C08244;C08246;C08247;C12032;C16588;C18307;C18312;C19635;C19758;C20354 Shikimate;Shikimic acid;345-Trihydroxy-1-cyclohexenecarboxylic acid;Nopaline;D-Nopaline;N2-(D-13-Dicarboxypropyl)-L-arginine;N-(1S)-4-Carbamimidamido-1-carboxybutyl-D-glutamic acid;(2S)-2-Isopropyl-3-oxosuccinate;3-Carboxy-4-methyl-2-oxopentanoate;2-Oxo-4-methyl-3-carboxypentanoate;67-Dimethyl-8-(D-ribityl)lumazine;2-O-alpha-L-Rhamnopyranosyl-D-glucopyranose;Neohesperidose;Robinobiose;Rutinose;Clorobiocin;Chlorobiocin;2-Oxopimelate;alpha-Ketopimelate;2-Oxoheptanedionic acid;2-Methyl-3-oxoadipate;4-Methyl-3-oxoadipate;Scillabiose;6-Deoxy-4-O-beta-D-glucopyranosyl-L-mannose;beta-D-Galactosyl-(1-4)-L-rhamnose;3-O-alpha-D-Glucopyranosyl-L-rhamnopyranose;3-O-alpha-D-Glucosyl-L-rhamnose 2M+H;M+2Na-H;2M+H;M+Na;M+Na;M+Na;M+Na;M+2H;2M+H;2M+H;2M+H;M+Na;M+Na;M+Na Multiple InChIKey=JXOHGGNKMLTUBP-HSUXUTPPSA-N;NA;InChIKey=HIIZAGQWABAMRR-BYPYZUCNSA-N;InChIKey=SXDXRJZUAJBNFL-UHFFFAOYSA-N;InChIKey=VSRVRBXGIRFARR-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA 349.1102 82.6 4;4;4;4;4;4;4;4;4;4;4;4;4;4 349.1215_84.8 0 0 0 0 0 0 0 249306.7643 175878.2043 1150288.104 1411143.598 2399625.168 3157617.852 626121.6756 0 1674903.482 326252.0062 0 576272.2257 0 261169.2429 1304049.284 468131.6923 0 0 0 479434.742 1047274.844 1378676.375 0 889540.2361 0 303438.2601 820012.276 674068.6489 0 1631964.747 1073485.476 187552.4318 0 79937.48015 997643.4996 1332293.597 550916.9003 0 0 0 0 0 0 0 0 0 0 481420.4498 0 424659.9873 395363.0929 531427.6354 1168102.623 522519.7359 1030419.893 0 422014.1365 0 0 0 531307.8893 784501.7511 697072.8304 477011.9094 0 0 0 663498.1744 0 0 0 0 0 0 924587.7448 536009.7405 936979.9869 0 4346102.439 0 0 363866.3683 0 427937.5325 612987.6515 692878.7566 843378.4906 0 0 0 0 0 0 0 0 269651.4005 522214.0992 1903031.387 0 0 0 0 883947.0758 0 0 0 0 0 0 0 0 528742.2308 220929.285 0 0 315184.9842 292145.452 557875.3505 243935.0761 506817.4322 0 2284361.283 0 939629.5665 87767.0564 501802.2812 0 1936097.131 0 643849.9158 444780.372 2591324.823 638721.272 0 2088398.986 0 0 0 0 616101.2609 0 0 0 0 0 0 582911.208 0 283349.842 0 2564109.897 299451.0147 0 0 0 0 0 0 0 528380.8515 0 694116.3028 0 806625.4136 0 2495779.318 0 1422985.665 946544.377 614615.0143 252403.0713 1435600.091 555379.8202 1088401.271 0 289419.8235 562375.8044 199789.1641 512783.9847 262450.9863 0 0 0 1306556.721 C01897 Camptothecin M+H Unique NA 349.1215 84.8 3 349.1309_95.6 0 0 0 0 6283227.99 5640152.171 396979.3855 1023569.619 1218426.173 1734345.605 1147831.757 0 150608.5582 2214111.273 0 2176595.082 955156.8478 636140.805 1070087.078 1449797.419 674614.9898 2098056.076 1495781.472 1440701.761 3659587.769 3092788.909 324271.3904 1297508.388 1476656.172 805016.3094 947544.3291 619341.3222 797450.9305 928806.1691 1865901.408 0 1548603.543 1038988.942 879715.9588 881570.8198 1149304.544 2412605.077 2050727.329 898984.5512 2369525.075 4559021.212 0 0 0 0 0 0 2260781.358 569543.0622 2133831.794 0 1633793.792 1538722.322 1208200.69 0 0 1529993.28 3300348.834 1936029.117 0 0 0 1117208.002 0 265236.7179 0 2050416.955 0 0 0 1738864.644 0 0 0 0 0 316853.1833 0 746323.5962 315232.3293 0 0 0 0 0 3110122.707 2713048.577 1452924.512 3100316.129 0 0 0 0 0 0 0 0 931651.2887 0 0 568907.1508 1007019.129 757290.6363 1092233.635 736879.9624 0 0 2221409.99 0 0 1338234.258 0 0 1483642.044 304320.525 0 0 1969740.858 554658.0148 0 2310746.325 0 2306899.505 4901996.362 0 1517773.372 298394.2363 951509.6242 332012.6548 3570327.871 0 0 0 3343541.465 2511928.023 205998.0073 2768688.806 0 0 0 0 0 0 0 0 1448100.424 0 0 0 1846084.759 383816.9659 0 1033868.303 0 0 3086351.605 6109850.933 1227737.228 0 3647592.492 856272.0944 0 0 0 1983468.4 1276786.786 0 0 0 1426837.474 2939607.648 865518.6443 0 2772537.257 0 1769844.051 0 570140.7552 952082.3268 1123284.376 0 1166415.901 0 0 0 0 C06489;C09595;C12227 Compound VII;5-(5-(6-Chloro-4-(45-dihydro-2-oxazolyl)phenoxy)pentyl)-3-methylisoxazole;Nitidine;Chelerythrine M+H;M+H;M+H Multiple NA;NA;NA 349.1309 95.6 3;3;3 349.1828_44.6 0 2591601.369 0 0 928715.0968 1072423.973 0 0 3119596.196 0 0 0 0 0 0 2237278.541 0 0 0 0 0 0 0 2325812.592 908053.5551 869297.6639 0 1387044.759 0 0 989672.9925 1301045.053 0 0 78418.20537 18974565.03 0 0 0 0 0 1831237.027 0 0 950846.7336 1105011.861 0 0 1088954.239 1458291.829 0 0 1505831.557 1728946.304 1259208.178 1185084.186 0 690011.9941 0 0 1550651.435 0 0 0 1182073.525 1391547.169 1646608.002 801051.3717 0 1418286.058 1011019.108 936369.3886 750751.7883 989353.6423 0 0 0 1302891.344 0 0 3399096.298 487944.2101 2109366.553 2614330.247 884700.3042 24401314.74 523811.262 1992503.604 899524.6487 0 467587.2462 488116.5681 1591546.232 1102701.907 0 0 1773086.68 4235597.443 0 0 261002.9557 1207230.08 0 8308595.484 0 0 0 0 0 0 0 0 0 0 0 0 922296.2443 0 0 0 608505.8299 1906544.637 0 461898.3591 0 0 0 0 0 0 3110899.482 4673364.031 0 3652994.38 0 1386588.711 0 2783792.531 0 0 2124644.65 715147.2294 0 0 2521682.177 4439547.546 0 0 0 0 0 0 0 0 0 0 0 0 942270.8919 10924862.87 1352770.708 0 12785645.19 0 7047114.297 0 0 855213.9186 829066.6067 0 0 0 0 9108545.939 0 3904201.009 1234259.349 0 0 0 0 0 0 0 433589.5286 0 0 0 0 1901006.112 0 C17005;C17638 Callytriol C;Schizonepetoside E M+H;M+H Multiple NA;NA 349.1828 44.6 3;3 349.1991_27.1 3867785.332 6241823.677 29866784.09 30460796.74 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2376968.468 0 0 0 0 0 0 0 0 0 0 0 0 2274289.418 26020616.34 26995854.97 6539969.367 3348894.248 23874546.38 23035167.12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26742429.01 26365347.28 3084126.82 4464205.81 28897462.25 29284021.31 1255028.245 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1703319.855 0 0 0 2434537.079 25280863.96 27000310.69 5026338.387 4910269.283 28480636.78 31135008.25 0 1158890.607 0 0 0 1351127.161 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7125975.995 0 2253412.401 1281232.37 27345386.94 27511429.57 5558398.552 4094738.331 C06094;C09112;C11858;C11860 Gibberellin A53;Ingenol;Gibberellin A14;Gibberellin A15 open lactone M+H;M+H;M+H;M+H Multiple InChIKey=CZEMYYICWZPENF-UHFFFAOYSA-N;NA;NA;NA 349.1991 27.1 3;3;3;3 349.2296_92.8 4743410.904 1997752.327 1524639.26 2215014.68 1661358.401 1684550.226 0 0 0 16332.97067 202337.6444 790061.793 779866.5346 673177.9627 0 282399.3042 0 0 0 0 140949.6413 1402639.147 0 0 1431640.749 1570987.654 0 39622.4999 269593.0899 0 0 0 0 0 184792.4366 0 227608.1768 114384.7679 0 0 185217.9622 330726.3789 165719.4911 0 1490440.89 1451605.467 2378849.938 2097288.681 2289561.999 1876309.468 2639177.223 2632408.68 0 0 0 0 0 0 0 0 0 146844.8934 1531700.447 222406.8359 153315.8756 0 0 0 0 0 0 0 0 0 0 112690.0096 0 0 0 124515.5451 0 82392.26496 922237.1055 403385.969 271081.4473 0 147686.0596 992701.6885 0 357854.9662 0 0 1050358.094 1008092.954 2596046.312 2591009.311 1545837.267 1334218.461 2409197.024 2300166.9 0 0 158766.2679 0 0 0 265271.652 130420.4348 456358.6845 0 0 2230503.4 827306.6569 126610.8704 0 0 0 0 0 168014.3045 0 0 0 61932.69314 0 0 174252.3733 0 473186.3427 0 281034.9824 0 1349472.926 0 889025.5165 0 0 73088.55091 335641.8898 60684.67418 776955.7102 767895.4167 1592688.725 1913836.148 1322683.74 760735.7078 1223718.871 1166105.837 0 0 242747.4926 0 0 0 223263.0451 231612.4752 0 0 0 0 771519.1225 570821.3525 0 0 296489.2887 0 0 0 0 0 0 0 0 0 446677.0749 0 0 0 410043.3527 0 0 0 284818.08 0 403250.821 462577.9911 453676.7741 1200924.167 1138752.984 877694.5338 5054904.633 C00062;C00792;C02385 L-Arginine;(S)-2-Amino-5-guanidinovaleric acid;L-Arg;D-Arginine;D-2-Amino-5-guanidinovaleric acid;Amino acid(Arg-);Arginine;2-Amino-5-guanidinovaleric acid 2M+H;2M+H;2M+H Multiple InChIKey=ODKSFYDXXFIFQN-BYPYZUCNSA-N;InChIKey=ODKSFYDXXFIFQN-SCSAIBSYSA-N;NA 349.2296 92.8 2;2;2 349.3142_24.9 4731037.077 0 0 0 1359989.971 1113409.565 2889351.202 2348544.13 1797527.233 2174661.834 2039075.562 4829853.785 1982424.881 4291008.124 2770257.216 2173826.594 3246266.298 1831354.472 2328002.331 2884259.701 1285766.639 897917.5197 2108228.44 2227339.552 956433.0486 780376.8168 3391010.091 1586186.63 1771820.478 0 2870640.412 1902226.113 2287130.432 1896379.843 0 0 2591992.384 0 2602700.299 5211815.985 2124648.096 2233719.609 3066553.826 1773951.91 867016.9231 535529.6174 0 0 0 0 3850427.893 0 0 524868.8356 1236723.886 2217118.955 1278232.649 2982584.524 5084406.028 2155036.38 1801722.11 3223876.118 1514006.225 1941795.155 2055169.749 2642199.919 1957655.843 3480715.058 2831110.171 2903079.268 4500338.747 3681368.876 830225.1478 669146.0434 1052304.88 1577547.525 2439011.625 4474706.014 0 0 3213356.419 2280968.286 3312215.75 3183364.033 1687947.428 1559029.62 2618596.538 2232447.964 3414154.81 3763086.413 2098847.717 1848288.614 529953.131 628290.2249 0 0 0 0 0 0 1327742.514 1357886.104 2045859.817 1846792.305 1985569.973 2144324.273 2175419.585 5059873.71 3187391.644 3886302.398 1784913.666 2553012.185 2235529.788 2509178.53 2503163.535 2411355.366 1816769.513 1619834.606 1437641.412 1935005.422 1235319.922 1039161.982 2458256.473 1853766.351 2268881.834 5798275.412 1961619.688 4215042.926 2089397.252 1808261.741 1975971.473 2101576.906 1387080.191 2056109.379 2566186.418 1641614.759 1830410.948 2404413.296 1520455.289 1751403.518 1353235.63 1182836.16 0 0 0 0 0 0 879142.59 1009919.973 0 1585969.579 2223702.787 1433970.381 2305759.499 2179303.731 0 0 5016361.64 1857072.936 3177619.821 1592523.78 1279963.12 2241732.677 2702480.831 2198335.07 1492121.353 982881.645 999554.834 1848554.121 3784066.587 1393980.223 2631942.492 2162299.789 2002747.623 5748563.236 4321487.33 2860374.062 2675301.626 2456053.632 1558369.659 2305870.133 3767788.464 1753459.828 2203027.252 791531.5932 880438.8066 0 0 0 1704401.896 - - - - - 349.3142 24.9 4 349.9301_69.8 1498721.336 959558.6163 750328.8581 999858.5656 1186767.844 1190045.256 443501.1352 0 236845.7066 230935.9595 323211.5103 1457744.835 2047540.717 316933.7045 394758.4671 993641.6261 230366.0538 0 198454.3299 310282.6379 202599.6065 873158.7379 912701.5008 635682.3654 1401121.81 1490137.116 594564.3635 656815.6939 629560.1067 284989.7267 335229.7301 283510.0789 365562.7037 640375.3081 356731.8976 464161.84 642354.7612 618602.8841 361660.7619 536515.4044 303765.7892 691293.6839 280956.8185 229798.2291 1805124.296 1345874.519 1283070.45 1090442.087 1165026.893 1406438.379 1173440.328 1610418.08 737544.1035 757268.6102 232506.6873 62991.25263 0 0 238353.3147 1260430.974 697588.9598 412525.6967 495331.1965 786557.3425 1166105.385 361201.7564 0 619768.815 681340.5306 445489.1916 247083.6099 243398.5182 597266.3628 508009.3703 336289.5641 265735.0956 0 133249.2125 114488.3589 0 284930.9906 162853.8967 536997.9484 682728.2881 650542.5208 2472063.007 622403.3669 0 0 624460.6993 0 0 1189522.275 1671507.361 1185952.019 1160838.104 1283932.32 1198267.778 1393070.414 1289574.97 543950.8993 503884.5871 503634.4761 0 1806248.895 167373.4674 499744.0239 129300.9323 0 381832.377 786424.6939 1949676.524 541654.7822 227584.2596 343791.4736 0 242522.9978 317995.7108 284093.4089 575726.7672 603737.7289 480220.6529 236270.713 854713.336 733014.7142 445093.2975 387198.4842 510738.1192 788692.8574 2062037.913 689836.2364 520191.8248 921593.0195 227579.6007 1661725.927 232908.4364 185508.4771 355698.7192 798624.7165 187866.6316 1007869.547 1023032.159 1251927.378 1126559.971 1209191.254 825694.9921 1190831.393 967796.1711 458001.7174 449636.1612 348317.7271 0 0 255657.259 377695.1705 493375.802 543310.5802 655200.5526 492163.6183 420490.8016 384651.3638 673605.5138 1559661.378 0 0 378751.7974 428680.1216 435253.021 430513.0835 840859.2091 0 842421.4943 0 0 571334.2451 0 0 352508.5398 423167.8007 334688.2666 1479231.808 747327.0435 433962.993 839157.9633 553751.7195 1939299.463 969137.8318 923178.3787 908464.8944 819842.8435 1476627.516 C11274;C14322 Tetrachlorosalicylanilide;2-Hydroxy-3456-tetrachlorobenzanilide;Chlorpyrifos;Chlorpyriphos M+H;M+H Multiple NA;InChIKey=SBPBAQFWLVIOKP-UHFFFAOYSA-N 349.9301 69.8 3;3 349.981_71.8 1252577.019 1471383.261 1198394.395 1217254.231 1247115.556 1135169.088 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 498737.2933 0 621963.7441 719352.925 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 707764.4342 686684.1926 1536130.28 1653402.081 1920088.918 1829544.975 1041025.01 1157880.832 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195405.1032 162311.7074 1003669.43 954065.6036 1819704.043 1447309.496 1103907.936 1120200.25 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2257460.264 0 0 0 0 0 0 0 0 0 0 0 392271.743 350622.3971 1064983.828 1041552.135 1590205.782 1524073.783 1867799.559 1300851.595 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183001.7815 191462.5994 1287731.578 1140352.378 1785529.326 1461513.373 C11028 Phosalone;Agria 1060 A M+H-H2O Unique InChIKey=IOUNQDKNJZEDEP-UHFFFAOYSA-N 349.981 71.8 2 349.9929_12.7 0 0 0 0 0 1206797.677 87713.49397 141832.1111 117191.7936 78025.3625 122478.3797 80025.49141 80036.08126 117341.1781 126343.8987 531422.6153 182708.4643 129011.6385 50039.32979 112145.3943 29607.91265 0 0 164486.4945 807992.4296 987460.1195 40207.44679 210711.1704 505535.1746 87227.71297 77267.62525 35165.32841 28802.40844 65956.31829 0 6064.658126 76713.12291 78205.8405 92929.5562 127299.2379 514285.5414 603828.7692 223520.8279 182755.33 174054.082 0 0 0 62740.83561 125985.9691 122054.0047 0 146406.5548 110952.2525 169245.9798 133369.431 112167.3742 81629.37783 85604.85728 104361.9658 158360.4526 119551.1362 0 0 0 0 0 0 66547.04444 146422.4603 516011.3534 76285.72365 120851.4875 179107.7017 118374.8781 107657.7094 106766.1 183088.8831 209479.4403 2012095.427 159717.6736 135611.509 124604.8898 87617.50564 0 0 126048.3907 117897.2624 83110.09162 107013.0857 70405.18317 119555.6378 175861.6253 204983.5803 445642.4862 110538.709 101802.3776 106059.3597 0 63620.4094 83752.40909 132900.9015 49435.58053 92886.52809 104183.2291 127851.0349 63008.99436 222052.8039 182731.0865 135257.1685 238685.5418 768057.3958 131493.3819 211102.1498 131418.3254 126389.5422 0 126806.991 143507.4765 0 128764.6436 267580.0326 0 46824.62748 112203.87 0 53476.82309 411722.1819 276752.3826 223199.7342 0 171407.3989 0 191890.2243 0 184626.3325 211181.704 205330.6729 125714.034 22423.96694 99766.42309 539884.6126 1264386.413 79595.06795 70206.82518 111422.5195 0 94190.72556 158784.5844 132665.3 82588.85337 84822.12692 116760.3143 85732.29303 114278.6074 126937.8434 172120.834 114234.1974 0 94569.52371 116454.6971 0 106340.9179 87466.19291 0 0 133985.9004 93223.73375 208352.1068 208745.8277 139060.1004 99496.52603 169017.2678 121217.0721 141430.7823 335688.9306 130862.6363 128657.895 787966.3985 74087.08529 0 148469.2888 115080.375 2353732.782 137544.9078 495154.4749 126399.9094 73822.05791 0 72353.06604 818894.0198 C18707;C18820 Chloralose;Dichlofluanid M+ACN+H;M+NH4 Multiple NA;NA 349.9929 12.7 4;4 350.049_60.9 4257589.284 5367611.225 2388383.362 1314097.017 0 764086.758 530790.8045 2912908.403 0 0 1038810.817 0 0 0 0 0 0 0 0 0 1492112.423 0 1699561.556 0 1478617.548 859143.4475 0 1487026.655 0 0 0 766023.7729 0 0 5028407.46 2576235.527 1381106.412 0 0 0 0 0 0 1406729.14 1293835.949 880604.3682 1445599.422 1531571.563 4860123.365 2028839.751 3996911.277 837826.2632 0 0 0 2036727.831 0 0 6400631.039 3380796.866 0 0 5068184.01 0 0 1654154.8 0 0 0 0 4004660.885 1934563.088 0 0 0 0 0 2274124.9 0 0 0 0 4040096.931 0 0 0 0 0 0 0 0 2415978.105 0 2033650.302 1473259.051 1411774.727 1373474.948 1362874.475 1301411.394 1021719.243 622048.88 0 0 0 0 6435709.207 0 6350217.338 3951844.498 0 0 2459286.904 1108939.4 5001988.491 0 0 0 4002894.91 0 0 0 1095544.253 0 0 0 0 0 0 0 0 0 0 0 0 0 1417791.685 0 0 2961118.297 0 1463628.102 1004910.247 1255157.848 1530608.8 1996042.786 988251.4352 4377989.475 1326205.709 2082119.97 0 2422707.065 5597411.84 3203894.397 2733626.264 0 0 0 0 0 0 0 0 0 0 0 0 0 0 801256.3598 0 0 0 775689.6547 2328708.777 0 0 0 1725255.764 0 2123779.457 0 0 0 0 0 0 549308.9385 3563159.502 4487751.216 1234516.963 7762345.709 C00102;C18969 26-Dichloroindophenol;26-Dichlorophenolindophenol;DCIP;Chlorphoxim M+2ACN+H;M+NH4 Multiple NA;NA 350.049 60.9 4;4 350.0838_44 2675361.039 0 1935013.288 0 1154057.858 858657.2751 0 0 70409499.23 0 666001.3695 4069174.735 4341935.945 1744711.396 0 0 0 0 0 6100109.129 1366132.578 4617767.129 0 0 858077.5365 629266.4277 18139991.8 0 0 0 808562.1566 1628350.57 7578920.321 696751.8037 0 0 0 2922913.439 2464274.936 0 2040152.529 7964014.175 0 0 1237263.337 2520329.43 0 0 0 0 0 0 545604.2449 0 2605478.66 695499.887 14947223.89 3779397.817 0 527363.9855 8226501.081 0 0 0 0 3732896.581 0 13823998.42 47693967.03 8419342.266 0 0 0 0 0 1004632.588 0 0 0 0 2160355.401 1091922.072 0 9424463.375 0 10284543.44 4014975.951 9990436.329 7069826.561 2197530.316 4084465.005 680286.2907 0 3496754.422 0 0 0 0 1307413.805 1279331.562 1448952.61 0 4293114.732 3041665.244 1713048.845 1476846.782 2540073.374 0 1683842.68 78834323.71 10802599.53 1181031.302 3423798.316 2215572.993 2058422.602 2734711.025 0 2020549.329 3091661.792 1762753.652 1342755.295 1505687.799 1611278.603 1491723.749 3369828.285 3297034.687 2096078.385 3904004.852 1717151.28 1679367.109 3300150.237 1939266.073 1903390.444 2103792.444 1871224.563 1882101.73 1780087.493 1668790.33 0 1263616.964 1822294.132 1892082.43 1294298.1 4127336.709 0 0 0 0 0 0 0 0 0 0 161396.7683 0 0 10229718.77 0 0 0 2140657.726 0 0 0 8712801.779 22904514.46 0 0 2912425.837 0 5663597.62 0 1955153.971 5784161.277 0 13401597 0 6760634.63 0 5587283.353 0 0 36798780.29 3631891.925 1920166.376 0 6256440.539 0 0 10102367.36 C05325;C06196;C18550 Purine mononucleotide;2-Deoxyinosine 5-phosphate;dIMP;Tiadinil M+NH4;M+NH4;M+2ACN+H Multiple NA;InChIKey=PHNGFPPXDJJADG-RRKCRQDMSA-N;NA 350.0838 44 4;4;4 350.1126_59.6 466280.3487 2917024.576 1093535.36 713313.5081 2752954.224 738008.3095 0 0 0 3571467.723 0 0 2116025.663 0 0 0 1066788.117 0 0 0 0 0 63628.71216 0 59816.14754 1106807.406 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 726178.7879 228136.0493 489661.4355 554724.318 843955.7792 1084784.355 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2083899.591 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1062390.923 1063518.302 824598.491 1066878.09 1081009.164 1093796.361 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1507065.195 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 768561.3118 582303.399 1655654.909 1260580.542 1437957.993 415267.064 0 0 0 0 0 0 0 0 2125718.743 0 0 0 0 0 0 0 0 0 0 0 0 0 765288.3473 0 0 0 0 0 0 0 0 0 4399331.337 0 0 0 0 0 0 321109.6724 358487.154 499004.8507 617319.8452 C15550;C17355;C19264 Anthocyanin 3-O-beta-D-glucoside;Nocardicin G;2-Methyl-1-nitroanthraquinone M+H-2H2O;M+H-2H2O;M+2ACN+H Multiple NA;NA;NA 350.1126 59.6 4;4;4 350.1166_31.9 0 0 0 0 8676562.481 8431899.789 0 0 0 13092555.25 0 0 0 0 0 0 1093751.609 0 0 0 0 0 0 0 8038205.132 8095235.034 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7175696.359 7788750.748 0 0 0 0 0 0 7221155.475 7164192.983 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6175863.902 6348381.901 0 0 445061.7194 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9856194.345 10104832.53 0 0 0 0 0 0 5640807.613 5183577.979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5247928.855 4514465.15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9658089.023 8665672.256 0 0 0 0 0 0 5615117.757 5828844.967 0 0 0 0 0 3006599.361 0 0 0 0 0 0 0 0 0 0 0 5702429.091 5529578.078 0 6677067.495 0 17579712.85 0 0 0 0 0 0 0 5604705.923 0 0 0 0 7152526.503 7358151.205 0 0 0 0 C06574;C06897;C11749 Ampicillin;Anhydrous ampicillin;Cephradine;Cefradine;(p-Aminobenzyl)penicillin;Penicillin T M+H;M+H;M+H Multiple InChIKey=AVKUERGKIZMTKX-NJBDSQKTSA-N;InChIKey=RDLPVSKMFDYCOR-UEKVPHQBSA-N;NA 350.1166 31.9 2;2;2 350.1345_99.9 0 0 0 0 1832117.623 3304014.091 214851.259 92277.64575 0 0 927385.5011 0 638033.033 954687.6457 0 790643.9925 0 134814.5806 250784.3978 351976.1065 808071.899 1648761.965 714655.1912 0 2288083.68 1715418.288 0 0 0 427999.1346 0 0 463324.3421 0 411779.9194 0 509023.8235 0 0 0 360006.6667 0 0 0 1418471.08 1878627.462 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1007237.93 0 0 0 524237.1597 0 0 0 0 0 0 0 0 0 0 0 0 0 1260512.687 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 535459.0365 0 475605.4466 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2163026.508 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C18501 Fentrazamide M+H Unique NA 350.1345 99.9 3 350.3263_11.2 1269139.541 222249.7836 138629.79 125445.0958 248015.3732 135523.0984 230306.7922 120161.0891 80072.48887 118620.0209 82469.26751 113081.033 112214.1411 86618.02731 107117.8074 129248.9843 107978.5605 108977.876 103144.4431 97655.44288 85980.02641 89723.40351 133502.1044 138116.9776 74039.1051 135180.858 137235.1771 109929.8348 110839.2601 125840.8318 138476.5383 143101.0582 117773.2994 136950.1595 7634345.603 147878.3914 116948.2832 2195693.339 144702.4185 109768.0325 73074.86869 76708.62365 130022.0397 88274.19872 87868.15829 186810.2587 126300.5871 143362.7262 1307673.041 1007762.487 122170.4624 131668.3187 137889.5462 112313.1779 3345955.782 127272.1728 233407.3872 122192.7063 3665709.62 111869.9284 101978.193 91644.29315 109974.0463 142666.2792 172560.3974 126340.6434 140003.2553 140075.6835 106627.9732 108952.1852 109396.9267 117564.8987 142537.1563 97525.08105 1696483.344 112027.263 4749989.214 136617.306 121997.9369 505088.7206 131444.5238 144972.3163 132179.385 129729.3053 124955.8276 111029.2733 135318.7529 132047.2781 125354.3181 126725.8419 150150.5237 128311.395 150892.4378 144069.8124 139161.7864 112993.7858 128666.2117 3562029.092 297987.3126 156458.8577 281413.5836 283000.8905 202816.2369 233573.1146 326966.0859 195897.8233 300246.4192 293600.5735 336443.4306 318051.5136 328736.9753 435637.2873 210085.782 419712.9111 425393.5459 324687.7393 350320.3413 410737.4119 165957.0459 335806.9045 354593.2433 375268.3169 304362.1938 311596.4654 200781.598 370950.5214 361346.5128 337517.6687 394256.6765 413014.1551 227982.2668 397290.1965 316824.9583 264320.3722 357216.3081 311219.6805 342776.625 404431.4743 359848.9929 275155.7462 299938.5778 359778.4459 288032.1725 240574.9018 327690.7957 330226.0274 307011.7646 245244.0773 276204.8592 318451.3182 271931.0993 321852.409 284409.8458 288562.4017 254719.0715 325455.8579 282747.7695 320050.1576 1031938.405 306968.5528 235380.1762 314522.7264 186156.5802 254555.1825 218176.58 279555.3605 302358.5834 304389.5416 348611.0995 148253.4416 174380.8171 314527.4691 171109.362 174054.0932 224821.7233 167423.7052 133812.2436 237694.6465 196262.8894 237625.0859 235601.5054 145567.9816 169501.037 156610.1968 234433.7308 327125.3118 240543.4684 176465.5266 202869.0366 259239.4553 6050790.127 - - - - - 350.3263 11.2 4 350.7218_46.5 0 8234266.803 4725661.884 5249930.86 0 0 1500786.185 1133428.314 0 593780.4992 0 0 0 0 0 0 891801.2791 0 0 0 0 4490471.837 0 0 0 0 0 0 1054321.63 0 0 0 0 1668277.95 0 0 3942445.284 0 1118543.09 0 1590565.176 1621089.667 4224516.474 1202454.572 1784373.225 2383985.798 5373042.274 4391976.927 6859792.056 5924946.175 5100564.04 5885012.788 1087142.496 1165382.196 0 0 1420222.01 836352.7923 972178.3577 2249639.207 0 0 0 0 0 0 0 2235809.529 0 0 0 0 0 899619.5644 3045014.492 0 404150.201 9450071.849 0 6738598.764 0 9550231.032 0 0 0 0 0 5270273.218 452829.4691 2054458.584 0 0 0 0 3632179.156 4811582.982 3966037.144 4480274.52 5283973.143 4978081.52 789626.7675 243091.7202 2284667.994 6785019.001 3912500.051 0 0 0 0 4006384.932 0 2696604.123 0 0 0 0 0 0 0 0 0 0 0 8069232.137 0 817196.3579 0 1817663.388 6691151.096 0 0 0 0 0 9825371.187 0 0 0 0 0 0 0 4652869.562 4513602.863 5240155.585 6367244.227 6738110.516 5619943.164 1236714.761 1118116.056 0 0 3013433.516 0 0 2780055.561 0 0 0 0 749622.3304 1278303.845 3449529.665 0 0 0 0 429026.8707 1593599.655 0 5542932.139 0 1768906.37 430927.1688 4398085.78 988147.4614 0 1057181.127 3659083.877 0 1189991.141 0 0 0 0 816938.8666 0 5564702.108 6412839.344 6297734.082 1984424.492 - - - - - 350.7218 46.5 4 350.7434_112.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 68441.46695 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211030.2455 0 0 0 0 0 0 0 0 0 323890.9413 351024.1141 0 0 0 0 0 0 0 0 0 126598.502 0 165688.0814 0 0 0 0 0 0 0 0 228355.1446 121691.8352 0 129570.9292 0 0 0 0 0 0 0 0 0 101734.8541 54311.30002 0 0 0 0 0 0 0 0 0 0 0 0 0 220796.104 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214863.1067 0 0 163931.6281 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347014.8111 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 350.7434 112.7 4 350.7819_51.1 0 0 0 0 2355485.633 2029532.266 651387.4101 769576.6526 0 0 458229.4974 0 0 0 0 0 0 0 2176863.572 0 2825772.409 0 0 976048.197 1985543.451 1337324.585 1068052.539 0 0 1471054.59 1149512.391 955970.5255 1427411.012 0 0 1191955.463 3628359.479 1215382.499 0 409642.3334 0 1229432.56 455309.7025 0 1841620.423 1652423.911 0 0 0 0 0 0 1175674.267 1448272.487 0 0 0 0 1328349.506 1680174.853 2950648.863 780735.5454 2031050.576 0 0 1913512.521 374336.5757 0 1668692.657 0 0 2894075.162 1735060.308 915318.5949 1161081.563 0 0 0 1227885.346 0 1703851.788 464901.1739 0 1191475.189 0 779356.7431 701889.1364 0 0 690634.8941 903379.1889 1666656.724 1471203.413 1426385.495 0 0 0 971929.8518 0 0 1427465.869 3002812.84 0 0 0 0 0 0 0 1433351.558 1400825.735 0 1044564.878 1148715.14 0 0 0 1711354.379 0 0 1296752.936 1564420.059 0 0 0 0 1192088.046 0 0 1167713.882 0 0 748744.9231 958801.149 0 1014367.174 1055724.046 1300796.182 0 0 883257.9856 1323508.649 0 0 0 0 0 0 2006498.093 1637009.977 662228.0679 1480834.007 0 0 0 628211.6689 0 0 0 1258821.672 2308939.83 1134455.933 0 0 0 1441027.708 235648.3183 1810625.557 1556059.932 1001069.065 1805861.013 0 0 1349790.473 0 0 410993.9659 0 0 159911.7794 1316071.416 1451341.446 1220631.873 1486392.346 694135.6431 1808517.618 2176954.42 0 0 0 0 - - - - - 350.7819 51.1 4 350.8102_59.5 3782724.238 4562688.308 6970587.474 5550302.471 3137996.937 3106164.79 2329264.91 1722208.504 2876660.018 1997360.002 2571418.681 2868486.025 3870918.123 2672075.524 3150415.78 3054759.089 2237795.565 3346703.24 2653512.655 2513921.103 2243073.228 3938263.928 2293187.49 1735520.911 3233655.743 3366409.56 2960377.628 4657568.698 2511457.32 6402241.259 1503333.616 2102568.663 2066672.774 1610589.722 2082293.507 0 0 2530226.807 1795656.898 1436502.667 3905980.489 1988206.612 1401689.203 3985013.232 4831031.245 4572763.026 6400712.899 6375027.032 9644291.942 10305962.21 5402284.3 5009717.535 1745159.894 2266399.882 1786316.379 5005711.648 3396556.192 6150520.178 3780882.927 2743906.945 2649962.056 4183840.367 3427679.136 5822030.153 3327240.15 2859084.274 1944732.182 1514758.261 2123838.698 3213084.845 3025195.669 4290568.383 3010898.778 2526093.309 1771710.231 2048199.298 5942822.289 1824466.716 2333249.094 3662897.592 3654811.739 1443798.068 1246364.231 3796468.338 2926351.45 2468076.743 3960763.338 2591365.822 3767003.397 1848097.328 1326958.219 2396099.946 3548844.067 3007249.425 4870409.423 5381219.889 7901557.175 8443452.772 4899149.866 5072048.066 2184048.132 3259869.69 3538940.333 3029994.437 2693924.621 3887863.066 2920157.293 1871835.409 4048779.693 0 6618607.914 2352891.384 4057810.309 3071259.648 4523299.995 4845848.968 3780994.654 3496922.67 3484980.596 3230017.072 2336831.162 2091720.422 0 3408273.88 6622842.977 3677085.099 3109454.615 4070027.295 3582255.533 3196698.432 3711334.924 2692599.041 2469611.592 2634958.013 2866910.707 3674610.103 4637167.401 2265514.456 3833117.302 3166661.946 1695242.686 1525616.963 4998908.885 5793437.595 7233087.162 8570310.814 5482351.327 5272336.723 2069550.283 3141143.194 3713301.767 1959960.504 3695742.732 4404709.223 3902434.233 4049025.094 3424860.65 2453715.556 3388924.509 3227831.076 2975009.44 3679352.913 1992656.236 3139752.719 2398702.232 2514466.859 2937580.364 1905804.983 2426422.387 4448912.378 2544155.744 1854884.626 2052578.579 2288706.848 3071243.073 819224.6283 3380152.454 2455640.922 6561141.874 2801710.119 2590032.955 2859890.838 3211215.966 4317540.907 3800529.381 4368748.072 4395551.933 6480973.534 6613307.89 8831578.568 1214595.591 C19204 Chlorendic acid;145677-Hexachloro-5-norbornene-23-dicarboxylic acid M+H-2H2O Unique NA 350.8102 59.5 4 350.8919_285.1 1447052.384 0 0 0 490695.4294 527990.9545 394848.9253 646383.9081 0 578073.9156 590781.5921 0 293381.1515 707459.3849 623785.615 0 382730.1395 345904.5306 0 466503.9411 212959.6845 0 490936.9234 0 561088.8055 485557.3691 319209.0382 437422.3114 565877.3643 861246.9297 655693.8315 583497.116 0 512676.8052 0 0 288602.2303 333496.5059 548998.9325 587926.4249 602261.6376 0 0 0 432752.8379 479185.2526 0 0 0 715213.9473 267251.6915 232349.9547 876309.0229 675532.0532 742463.879 322352.3134 625438.1223 639573.8994 248136.9849 674825.801 0 504172.6318 394483.1247 0 718232.5459 900919.7629 603462.5022 578106.644 494378.3805 411671.3695 827250.7803 268343.6432 1083862.386 847581.0698 596614.6697 529106.3304 883394.8639 982020.3094 849870.8369 620507.3127 453880.2988 984129.0717 391893.7186 454899.7005 420721.613 150957.1722 168929.0312 710903.8844 789509.599 431758.4683 491898.1696 363237.2051 534712.4844 473174.5297 691271.7038 493443.3738 0 1102878.38 334536.5788 0 719034.0438 1295462.506 0 334640.0994 321222.1485 895929.8284 599798.8077 610637.3512 563538.5556 566391.2221 289482.5914 483243.6301 559058.2534 294706.5204 483321.3258 346683.8085 342982.2287 288787.9658 246240.3254 442501.5308 1018723.834 880215.4412 548182.6278 257111.9779 221926.2214 0 555372.1244 376888.2142 0 874013.0325 100780.82 345659.1971 1014431.37 611427.7721 532098.9655 530911.2374 401085.3333 566217.069 0 475082.0549 702860.9874 492535.3238 327007.6052 453751.9496 449991.6565 777632.015 333384.9813 0 953448.1786 1128768.67 509699.6889 1095127.823 744568.9041 704865.9255 320044.9282 442743.7913 397139.1184 567558.0814 642763.3437 433964.9031 218442.8886 0 0 0 0 327591.6126 462564.7115 1065715.778 852961.4005 206406.0254 251887.3959 217806.8859 1221640.24 354474.8293 171110.34 459567.908 183857.0642 660195.561 493654.3677 462331.0318 407055.0153 503639.1991 342775.6631 387160.8522 234092.2468 466517.1602 386976.6166 508589.3513 480478.4443 630591.8942 661093.3505 C14190;C14376;C14380;C14733;C15248 2345-Tetrachloro-4-biphenylol;4-Hydroxy-234-5-tetrachlorobiphenyl;4-Hydroxy-2246-tetrachlorobiphenyl;2246-Tetrachloro-4-biphenylol;4-Hydroxy-2346-tetrachlorobiphenyl;2346-Tetrachloro-4-biphenylol;2345-Tetrachloro-3-biphenylol;2345-Tetrachloro-3-hydroxybiphenyl;4-Hydroxy-2355-tetrachlorobiphenyl;2355-Tetrachloro-4-biphenylol M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple NA;NA;NA;NA;NA 350.8919 285.1 4;4;4;4;4 350.8998_81.2 1758831.236 797510.2991 0 0 0 207781.212 203251.4336 344887.6958 0 620408.6401 579530.2718 278047.2395 0 464537.533 602954.2928 588069.6268 321696.1848 226582.623 0 310600.6564 305760.0504 631131.98 1155565.121 285808.5912 131038.5297 124698.1046 0 0 831357.3225 247643.3189 387532.4507 355407.8409 280378.6627 328895.9486 626889.0311 51395.65119 267237.6783 168614.3359 209733.6927 430279.2341 236632.8622 495917.191 826109.321 423694.8027 136791.7879 107922.3187 2934605.463 1827985.009 817444.9451 1328680.804 0 0 0 0 316880.4186 121798.6899 151791.4242 200810.4017 801145.1865 0 0 109913.3872 2098593.647 962532.7941 491456.8305 189719.3113 172492.3532 1230782.696 1686325.557 940019.9456 337432.3511 755762.2464 0 0 180393.5244 1124097.281 505640.6875 43089.32782 649677.609 401945.2221 807210.4768 637662.9146 339860.7327 73580.45972 1714465.855 0 875233.9144 827348.5302 402022.77 936470.605 187307.4849 27439.90293 0 0 0 531034.5707 756041.9416 410919.6355 104420.6481 367325.6336 0 0 830067.6717 379383.1986 0 338669.7705 599891.2097 2221273.179 1021148.043 106244.188 168385.5281 75498.96187 859281.8621 688606.2965 372816.3466 269650.628 410308.9341 295966.7865 745466.0904 659631.9069 0 0 162327.9234 577102.2306 697548.0984 620869.8246 222143.0642 1010907.101 627662.6427 368928.8072 2118106.143 477258.8068 554834.3571 609057.6601 350713.1715 619539.7209 506465.0917 297295.5727 677896.2933 767904.5914 0 0 500922.0046 446516.2158 1089910.256 353722.1391 314347.0128 732488.9593 191276.6082 243728.2233 501764.5191 352823.9216 403099.1728 285434.9193 390328.7159 444382.8149 461218.498 1653002.03 325608.9853 364955.3615 721147.4746 528689.9324 415895.0108 303952.037 2922658.71 591608.511 427696.0486 194560.4143 195208.6403 513824.0837 318105.421 378649.6416 433070.9788 399831.3141 392230.2687 463727.847 360121.9673 364529.0507 615322.7796 347213.5995 1671543.181 337203.6061 443580.2815 445095.9534 431363.0403 259519.3551 235041.7475 391627.4141 643077.5673 281515.0162 1232375.217 - - - - - 350.8998 81.2 4 350.9169_65.9 1859428.759 9929535.374 15673034.89 14591197.31 585524.7911 1223966.657 1620815.937 2481163.626 0 1592759.575 2086614.527 2774893.8 1793570.286 1876983.87 1523963.581 513737.5129 1536149.978 1500810.816 2208944.938 2178796.657 2494126.941 1816785.677 2672623.84 742189.0966 802337.3662 884846.4164 1336653.825 2402676.828 1869692.061 2338625.65 1131443.924 1506887.324 1120227.641 2005759.752 1169794.162 2618516.925 2457638.944 682859.3979 1781991.835 2705024.3 1617693.345 2354083.081 1834594.246 2864603.675 356824.1799 1828001.959 14788241.59 15495117.58 9409194.292 13348662.44 13550148.39 14056248.34 3441281.902 2581009.299 96087.8334 4304230.65 3922513.644 3263667.116 2221560.803 3988457.061 2986191.735 2478494.664 3950976.525 1964609.901 586530.6537 1109182.083 1082607.148 1673059.315 1291531.587 3130374.742 1963504.627 1245520.407 1861555.985 2288415.149 1068691.287 1040705.746 1583199.609 270890.1576 440237.4936 3319411.155 796595.8274 2653019.749 969515.9619 1892607.971 622929.1723 283322.6492 185674.4448 1549308.22 2965487.648 1397671.06 162131.6457 1610337.772 1462941.641 3187569.914 12725006 12730359.67 13489727.66 11807726.78 15034788.78 14785232.62 1453661.413 1132739.991 1573874.959 2408908.018 1225913.104 1381311.903 1398825.104 1437886.592 3701142.878 3055342.216 0 2521081.397 2859796.215 2069361.238 1349943.808 1632779.927 995913.4728 3258443.012 2195047.051 1395304.084 2796711.185 2215326.579 1572766.553 1325158.26 2162556.67 1780759.529 3479109.709 787742.326 1479002.852 3321065.55 166906.5077 2052598.979 1734386.496 0 2946158.16 2005478.006 2982944.882 212404.6313 1771388.898 672598.1926 1175889.455 1902076.606 13896573.31 12844171.39 10960781.82 9646115.552 16118141.64 14907278.54 2546978.746 1986022.266 1242190.343 1661164.85 2576445.55 2004643.634 1950706.368 993034.9391 2217245.692 1352448.89 2734505.977 1581068.91 1457840.163 724652.6853 1070060.677 2456747.947 3111786.115 570729.1639 773609.4964 2095865.171 2396793.213 711956.5135 2347198.583 1527522.755 1835080.438 2210390.25 1642178.576 3153638.824 834418.0937 1548154.871 829718.6368 1774908.266 2500338.49 666039.3795 1175804.451 2054152.404 1477723.789 1897224.33 1920990.625 14669642.91 14091911.34 10078862.55 2659215.425 - - - - - 350.9169 65.9 4 350.9209_17.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160823.6255 0 0 0 0 0 155130.7978 0 0 116225.0337 0 0 111738.9709 0 0 104999.3952 108326.9078 0 0 0 0 0 0 0 0 0 0 153946.3934 0 0 0 149396.5101 0 0 0 0 0 153299.3542 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 71452.24177 0 0 84878.2844 0 0 0 0 0 0 0 0 0 0 100734.9311 0 0 0 0 0 0 0 0 0 127455.4802 126108.6675 0 110130.6502 125152.8891 108169.9635 0 0 44845.69945 0 97694.25172 0 0 0 129715.4586 0 136137.9483 0 0 96394.56361 0 0 0 122564.0407 0 237567.7644 0 151313.0917 0 0 191000.0772 0 152528.3063 161838.9361 0 0 0 148947.3334 97681.96923 128382.683 142525.3451 142992.3304 0 0 161749.1987 0 0 0 0 129585.1598 102801.8548 115172.3011 0 104883.1976 0 87309.18929 109076.4813 100686.3624 0 136215.2142 112667.2314 115235.8191 118123.6362 112917.6154 107697.6617 111355.4814 123463.523 173249.1021 115821.4145 159569.6377 0 172214.7825 0 0 191406.6568 0 163982.844 171645.169 257332.7854 0 0 146748.0084 140723.2195 0 156548.7742 0 0 0 0 0 0 - - - - - 350.9209 17.1 4 350.9869_65.4 2888770.645 2043490.846 3388589.332 4768580.546 9115954.459 6624460.942 10050745.74 9690415.842 8787302.951 10337959.72 9900575.217 9896093.982 7288209.929 13388988.21 14116013.58 15021149.7 12394199.14 10150998.58 9146798.141 9546779.751 7272660.304 10162157.15 8788229.855 9586547.295 9305177.102 9574736.115 9121888.429 15659153.98 14904063.33 13062878.84 12774415.26 10855235.72 9504830.799 10239892.89 9280454.385 8649867.924 10385457.12 11488711.22 8653296.057 11145922.2 13485507.51 16961572.54 10688600.48 16441183.04 5857164.093 9336187.322 5725510.762 5902145.58 6251841.866 8002364.163 6767441.031 6599389.367 7404096.895 10905535.02 16640697.99 16917441.99 16044936.27 12332495.53 11091329.68 11011951.8 11252493.99 10533758.79 12348031.51 8182349.498 5386518.374 4674127.768 6947348.081 4615775.305 5790821.815 8428445.926 9221425.426 9202532.476 6813405.461 6246131.128 10174533.15 8687315.828 14496549.29 12653620.24 10408516.86 13846577.94 14599531.94 14056567.32 11376136.1 10021727.17 7536110.439 9901829.718 9136718.799 10608040.17 9771542.978 10928376.02 8858681.756 10362827.37 7621429.501 2706948.303 8571865.361 7076943.351 7396167.46 5236690.144 4025979.872 5731261.98 6301252.851 8342887.517 9252435.515 9956622.893 9821634.94 11560939.55 10837015.57 10803667.44 10359001.27 16246525.53 17173070.6 8464872.622 14655484.64 13976090.65 11688212.7 9616043.781 9754446.015 7548969.712 8713497.787 8504129.662 8290271.766 8724318.412 6836421.872 9378282.692 9441199.099 9602307.66 9912569.415 13268100.09 6457457.604 15059388.45 13624539.73 9553111.215 6533761.809 9859651.304 5310214.591 11421668.31 10822862.54 11370268.81 4159994.676 10970390.82 12441871.23 15883273.85 8317267.13 7264626.752 9122907.968 7056111.935 5815569.347 5693164.942 9482578.584 7444791.521 10937191.19 9901660.847 8814409.878 9916039.871 7786206.487 13195858.07 13562722.2 13613254.44 9009197.934 9332693.031 10548026.07 10890548.55 7617706.208 5858276.46 6650137.786 9747690.344 9716204.115 9917419.27 9092962.205 16928656.47 14879057.83 11088454.48 8505223.586 10989422.31 11393784.44 6531547.443 11434639.93 9065657.767 5734598.482 11718009.34 11008823.08 10187650.61 7517621.438 14787861.11 17983640.83 12423514.32 4624830.536 6844038.634 6592167.103 5962563.986 10318634.58 - - - - - 350.9869 65.4 4 350.987_280.9 2362715.859 1848839.683 2337040.95 1029973.518 4301738.906 3068477.281 3520854.21 3759776.711 4314448.521 4650839.011 4305939.769 4425822.125 4263791.839 5405314.041 5813774.949 6434154.514 5548758.345 3568964.722 4015916.758 4619852.608 4524427.927 4315718.421 4343018.292 4381019.723 4118608.749 4249352.782 3255902.163 7672824.894 6416584.029 5519400.302 4458129.817 3972932.139 4897957.249 5315783.987 4964340.726 4527193.675 5508638.433 4610193.726 4899197.419 5055585.357 5645770.614 7750952.182 7196719.527 7831182.238 5401543.415 4622776.776 2795277.256 1967043.988 3085257.795 3702878.994 3511869.845 3333144.19 3657682.694 4244870.82 5841408.213 4919854.318 3115197.366 4661973.802 4750801.298 5167941.88 4945183.648 4024453.197 3704391.929 690769.8914 1910339.155 2884387.066 2807727.443 2994763.198 4729405.412 3070541.567 4675509.38 4455503.008 5133556.558 4050588.58 4945069.438 6296417.3 6339074.651 6781416.723 6770587.414 6744976.553 7063462.845 4722269.376 5830602.404 4618318.402 3927506.892 4649736.369 4595384.905 5402514.073 5929654.786 5768794.835 3979586.837 5390105.089 4178298.373 7285806.535 4203622.533 3373389.963 3958861.174 3925752.906 2358462.4 2385204.05 2725639.951 3771132.021 4071788.817 4617545.01 5270917.084 5067108.878 5174042.312 4296593.732 2525617.198 7499272.454 6357765.216 3027683.166 6148819.465 5866650.385 4553073.049 5579335.905 3641945.49 5040129.566 4127305.491 3651828.741 2778204.012 2179525.371 4991334.957 4873405.588 5018690.401 5819444.078 6074672.826 2893344.981 6209852.142 4577505.552 4731693.872 6185460.365 5169995.343 6127960.641 2241853.707 6329996.988 5308640.996 5904929.621 5443873.255 5847152.671 4811045.254 5964365.851 4403121.655 5271257.725 4367506.751 5263710.853 3507885.235 3267460.598 4106510.505 4770313.42 4900252.975 4409384.221 4249778.67 2400189.17 5081224.488 4465881.42 6732090.313 6346423.362 6761888.301 5411938.264 4997445.814 4668812.539 2170912.436 1955293.706 969632.4927 5012973.707 4659556.502 4362863.594 5327468.88 4713236.704 5742483.811 5410201.024 6993269.608 5040713.3 5173828.553 4133856.08 5782482.461 5914914.852 3034431.267 5330438.41 5501280.817 4110928.171 6240456.937 7839237.865 4753706.03 5019712.839 3776885.643 3033414.563 3318949.627 3244211.143 3706517.469 - - - - - 350.987 280.9 4 350.9922_60.9 3044220.443 5885059.579 6135374.864 6347079.884 2709792.882 2481747.218 1598738.758 1409215.905 2094860.211 998226.6333 1509375.757 1141822.644 1112361.989 1039682.838 745934.8926 1371911.617 1263559.483 1935534.568 1493187.089 1010804.431 1485620.976 1640421.566 1947439.943 2598560.604 2090110.887 2231055.299 1749302.309 2245472.736 1164031.631 1483090.257 1751001.245 1237464.439 1252934.042 1458719.802 1668524.549 1800177.481 1265450.04 1607210.892 1667523.3 1975693.347 1683457.38 1946634.591 1022027.279 1685161.757 2781274.888 2849622.161 5375177.564 7277203.393 6369265.55 6214935.492 6894984.271 7943621.39 2160517.785 2320471.788 1415996.691 1291881.16 1430390.51 1615914.752 1560882.521 1636855.712 1757710.108 1979509.05 2157252.648 2022413.219 1638284.46 1626403.385 1441176.727 1941142.684 1892480.358 1815537.23 1823121.771 1901254.093 2032797.797 1809829.386 1261215.682 1248188.007 1649019.221 888643.2575 1297071.877 1229605.71 1228972.235 1921906.902 1461601.988 1286591.821 1524998.026 1942485.958 1687685.744 1296228.007 1899504.891 1929405.684 1755004.406 1543946.8 1890906.677 2160016.38 6171222.042 6383604.341 6708022.134 7670230.142 5623261.372 5764406.645 2029318.007 1828942.058 1383258.262 1468419.738 1321353.981 1663383.706 1337566.258 1938535.296 2410607.325 5024194.624 1701321.755 1557360.57 1739670.217 1596437.999 1736107.589 1395925.038 1357359.224 1891789.855 1515568.742 1874146.112 1944821.352 1895524.994 1828240.182 1522176.154 1416534.783 1463960.614 1487690.5 1752977.214 1261766.14 1293090.86 1674857.853 1559619.402 1353002.237 1212857.152 1367602.753 1716332.996 1133530.527 1737781.318 1788173.462 2208810.186 1926652.603 1808423.55 5157756.273 5330632.944 7348612.43 5691540.932 4886920.863 4862629.66 1278307.218 1760745.856 1382332.225 1117082.474 1712364.013 1138548.146 1773032.388 1414793.997 1735145.045 1585374.668 1617734.816 1351621.453 1270752.912 1710553.956 2187093.416 2009843.91 9142640.067 2032250.659 1963851.191 1921463.63 2002094.026 1656667.544 1584130.253 1751603.147 1951721.887 1245106.083 2013678.778 1487034.086 2254689.48 1594088.638 1505468.678 1824749.799 1165869.278 1448112.479 1940291.68 1649343.714 1346313.996 1713807.458 1748812.131 4038201.349 4416274.444 6347476.274 1580831.116 - - - - - 350.9922 60.9 4 351.0606_78.2 0 0 0 1072959.378 1172911.213 1565861.023 0 901945.5173 1840896.392 970189.5877 2304966.839 1405082.739 882121.5766 3185452.036 0 792176.6701 439607.7118 0 0 5878293.376 1938473.938 0 290993.8092 991716.6372 969078.9436 2419957.917 4949408.721 3380263.19 2282327.782 1182397.576 1419267.816 895847.5383 257341.6793 361866.4872 2048591.835 2784187.616 610339.7656 1976735.729 0 4772986.803 463912.9618 531433.83 2076125.768 282115.6988 364826.3117 2224241.936 0 0 0 0 0 0 0 0 422972.4119 0 2762263.119 478257.4921 0 1462239.801 0 877383.4832 2455317.462 445446.1989 806393.6249 0 3624204.55 993445.595 5230337.688 915786.7943 0 0 0 0 1062690.949 548344.937 0 3010412.696 1480758.947 2910577.685 1269010.344 0 1028914.297 1612650.113 533508.477 4361397.862 1562871.511 687979.5488 625490.0903 870346.1512 1649128.357 1375479.799 676513.0675 715479.6557 773272.8521 327536.2881 296055.9186 4238261.544 957233.7769 0 0 0 2108338.15 479679.1883 7247196.297 2166467.995 2699314.661 652337.1865 1583313.147 1411648.222 4117879.337 1156228.675 1305329.01 1338561.812 1177784.586 1422368.134 1065743.015 1802556.769 2398255.738 1806544.667 0 0 1978958.786 2397722.133 4150149.307 1746004.329 1698028.6 900661.8266 3850764.365 4423086.141 815503.4431 1489120.538 2004609.901 150422.087 3539695.704 372697.1155 317429.4261 573532.3192 718539.4012 171891.1773 0 0 0 0 4532965.975 641645.5594 1840866.028 628741.9646 188785.9576 470495.4848 3788972.867 1255068.54 915844.075 2089189.583 679457.1766 640465.6293 1035777.619 7495456.958 974787.333 1328469.572 1003691.688 2281930.866 3017329.88 553741.5215 638027.107 809368.6934 2932872.599 1165076.479 1603219.327 2922690.861 2016794.819 1463604.549 2457865.104 3909538.883 3935821.978 1777712.537 1097502.789 610591.9164 0 687123.3944 2289995.235 477015.2038 1290635.264 918362.1669 1099971.263 695493.032 574435.8319 0 0 0 1023744.147 C08429;C18838 Clitidine 5-phosphate;14-Dihydro-4-imino-1-(5-O-phosphono-beta-D-ribofuranosyl)-3-pyridinecarboxylic acid;Dehydrogriseofulvin M+H;M+H Multiple NA;NA 351.0606 78.2 3;3 351.0942_15.5 0 212899.0663 0 0 0 0 213626.681 0 0 212406.316 213788.5281 0 213561.8026 0 218689.9863 213729.9283 0 214013.1609 211419.4203 0 0 213240.2011 0 0 0 0 0 0 0 0 211396.1664 212707.2215 0 0 0 0 1112894.273 211455.6963 0 0 0 0 0 0 211072.472 0 210793.6577 217341.2598 0 0 0 0 216790.5077 0 0 0 0 0 216880.3015 0 0 212311.7582 0 213478.7005 0 0 0 0 0 216670.5311 214598.4822 0 0 215845.7862 0 0 0 0 0 0 0 0 0 0 0 0 0 219551.1016 0 0 0 0 0 0 0 215321.3601 220367.1689 0 0 0 494472.6253 0 0 0 0 0 0 0 529467.1696 0 1440224.253 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145338.6573 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C14731 16alpha-Bromo-17beta-estradiol;16alpha-Bromo-135(10)-estratriene-317beta-diol M+H Unique NA 351.0942 15.5 3 351.0991_242.8 3148925.912 3885686.489 3224323.617 3151178.422 2914321.652 2101937.675 1569739.004 2751619.351 1888120.011 3174654.933 2663150.99 1439316.627 3286794.348 1924597.562 1855890.629 1887617.44 1515260.135 2353525.397 2224612.322 2334643.229 2769219.184 2694322.779 1724785.126 1424636.219 1730728.24 1619070.416 2235678.099 2955754.659 2546744.014 1744007.745 1839766.72 2385957.586 2101150.918 3077562.444 2960343.598 2658510.872 2579685.133 2845290.48 1195222.965 1962071.036 1598904.642 2315928.267 2185803.11 2100824.135 1777666.957 1865452.19 1079834.164 1125657.752 1939027.48 1890237.129 1197105.793 981164.3891 2122072.112 1433356.415 2434095.947 2700469.364 2119277.782 1968898.711 2517627.874 2261596.764 2672944.136 1344317.025 1706759.654 1331998.784 2870910.282 2338378.339 2151263.968 1929475.582 3079768.991 2114615.53 2892053.757 2559064.326 1795016.148 1950758.037 2780746.967 2717276.888 2191993.057 2435810.916 2268978.57 2897399.958 2547968.581 2357882.378 2560741.529 2534394.988 1747373.179 1989911.892 2331011.263 2921284.512 2683390.301 2382417.269 2184408.447 2454780.939 2549452.042 2275572.192 1597144.418 1438363.096 4666968.507 2941404.283 3326831.646 1089605.038 1739227.354 3368190.054 1514494.652 2581091.76 2394637.041 2182035.827 2040451.877 1528764.333 1045355.156 846519.013 2544729.21 2118105.533 1621309.19 2301235.263 2449276.764 2580356.806 2461373.811 2607914.754 2321180.461 2715489.208 2880069.08 1773673.841 2569040.214 2061370.273 2442626.469 2372799.478 2498079.825 1674930.847 2179724.796 2459840.076 2513266.145 3260859.848 2316775.474 3041409.275 1827341.314 3647878.769 2800120.192 2229119.991 2595829.714 2495508.432 3044888.144 2404551.026 2515261.202 984344.7736 6193251.144 5133280.322 2874100.221 2736888.556 2917306.511 2660383.163 1869219.981 3368828.516 3745283.428 2547413.348 2675580.674 3263765.048 1384510.123 1403208.69 3088685.094 2748897.9 2753001.89 2626632.109 702942.1802 840524.3471 443046.5435 2413600.097 2637392.211 3348169.835 3875383.387 1562892.473 1978655.299 1804767.637 2202736.794 2144517.085 1838221.364 1385364.362 1763317.173 2156094.675 1130753.089 1260322.956 1942681.567 1612896.918 2081366.298 1947250.753 1954827.324 1985808.062 1985741.842 1896955.271 1481455.008 2740272.402 2910588.483 C08126;C17404 Penicillin V;Penicillin X M+H;M+H Multiple InChIKey=BPLBGHOLXOTWMN-MBNYWOFBSA-N;NA 351.0991 242.8 3;3 351.0992_35.6 3249516.191 4338641.062 3637823.802 3836226.09 4202182.297 3119564.69 6387815.39 5990202.032 7291897.439 9312468.296 7897845.889 6345124.159 5465478.844 7534077.091 6002105.468 8009726.439 5600761.455 9836952.552 5739702.65 6301967.402 6635871.042 5875313.373 5056001.312 6299546.948 5837650.1 3877158.419 7218636.032 6705727.101 7438948.315 4525858.114 11584895.29 7267403.776 7626903.197 6790884.372 9043098.577 4481669.909 4964959.627 6445416.344 7417527.963 5635581.376 6781488.885 5444289.292 6380059.619 6408638.411 2996805.281 2824303.049 2761087.743 3418841.912 3383829.051 6603065.314 3894309.732 2575090.572 4205665.485 4845611.543 6733530.523 8509834.165 4756017.178 5584525.979 5560840.263 6885803.276 6675207.953 6883982.766 4923393.567 7284701.108 8621979.33 7445758.511 5712810.471 7283539.981 6089710.547 6333888.311 7533198.744 6258930.66 4258904.708 4780734.84 5143989.334 7506025.154 7851268.514 7412100.433 6732151.474 6834807.675 7658865.552 6559313.37 5773064.384 7790843.858 9910683.056 5518239.524 8157303.901 6543167.49 4799215.892 10021136.14 8272581.6 5760239.192 2671711.609 3254850.815 3766761.756 2582893.45 1670229.719 4818742.878 4090416.298 6286497.265 4782239.142 5187720.862 6097228.449 5507837.24 7271529.262 6275214.714 8214727.751 8255169.454 6744515.871 3290808.137 8251493.509 7236896.209 8959570.345 7041985.454 7214445.349 7448137.339 7503440.233 10187844.35 7007717.538 10354926.32 5110410.784 5078690.857 7302431.574 4350680.763 7858376.965 5710031.474 7237886.512 5235439.401 4618033.767 6605445.005 6269906.529 7578109.834 9757897.953 6796456.649 4690101.082 6620871.42 5626680.944 6149704.894 7287063.939 4977291.701 2675961.949 1732578.483 3782334.33 6082904.917 4493083.856 5037274.14 5005186.933 6184066.964 7028195.76 4458922.805 8672165.245 7111474.885 7361431.109 8088543.318 8850000.1 9343080.273 8297410.128 4650042.957 8035186.011 7536862.499 7415139.663 7624520.852 944970.288 1676084.74 2270464.35 5596598.358 8273269.874 7328337.853 5989854.48 6189491.604 6590491.048 5248389.609 6897001.378 5452930.559 4607204.5 3604450.782 8568007.387 5499793.211 4027053.405 7569310.037 3262088.699 6408501.037 8086638.714 5473768.035 5082520.226 4586737.196 3428760.878 6610678.264 4847245.579 5663395.389 4267390.469 C08126;C17404 Penicillin V;Penicillin X M+H;M+H Multiple InChIKey=BPLBGHOLXOTWMN-MBNYWOFBSA-N;NA 351.0992 35.6 3;3 351.1199_32.5 0 0 0 0 846736.1826 1225815.333 0 0 0 1759214.276 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1341994.031 1041795.331 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1130323.872 1281147.641 0 0 0 0 0 0 962369.7762 1315678.763 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 561567.4788 481373.6138 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1351145.022 1365175.88 0 0 0 0 0 0 819123.5387 841759.8025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 630306.915 835725.0742 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 980184.195 1716528.983 0 0 0 0 0 0 635573.1291 854442.8424 0 0 0 0 0 2057750.101 0 0 0 0 0 0 0 0 0 0 0 924221.3888 894394.6743 0 1185841.944 0 2424299.138 0 0 0 0 0 0 0 6491286.517 0 0 0 0 873086.2161 911803.0146 0 0 0 0 C06574;C06897;C11749 Ampicillin;Anhydrous ampicillin;Cephradine;Cefradine;(p-Aminobenzyl)penicillin;Penicillin T M_[+2];M_[+2];M_[+2] Multiple InChIKey=AVKUERGKIZMTKX-NJBDSQKTSA-N;InChIKey=RDLPVSKMFDYCOR-UEKVPHQBSA-N;NA 351.1199 32.5 2;2;2 351.1318_99.9 0 0 0 0 1337282.111 1541123.993 199183.0694 414593.9832 587654.6418 928553.3385 699823.263 275570.6119 219974.5447 913580.0351 285561.2659 938760.1177 919614.3322 272144.9084 458213.8224 326049.1024 1086433.926 2106437.206 1102876.639 383436.9552 2652890.486 2431967.779 105836.3478 435834.9143 579971.9381 374269.1461 226416.944 273217.3839 273190.5192 99532.19619 371718.8096 246646.0715 311465.4883 294656.9327 82878.79188 268650.9867 222446.0982 681546.2039 757082.5274 382502.4255 1468719.37 2002757.532 0 0 0 0 0 0 874614.1409 612375.0359 455425.4373 0 0 1038764.034 0 257905.0738 0 0 347470.4255 0 0 0 0 657476.0984 0 0 0 1252629.197 309745.8472 430634.7668 501592.4161 592314.7393 613748.2122 0 0 0 0 651758.6137 869946.6482 481417.3818 1161311.749 0 0 0 0 325461.4271 243326.2535 350489.1267 738784.018 657219.47 537746.1918 0 0 0 0 0 343261.6611 273296.3678 481677.2299 0 0 0 191512.9632 259346.7497 0 0 0 0 449412.322 0 0 0 775327.5503 207833.4436 364205.5392 1171067.592 196440.0128 203689.8376 397417.6034 0 2216450.393 396205.8773 1305478.414 362156.1588 498275.4276 0 1267013.676 0 0 0 705851.5941 1034000.087 0 362030.2676 469714.1366 529524.9205 477495.2621 521518.6675 0 0 0 0 0 0 289258.3185 247430.435 378143.8942 0 1109231.675 0 405735.344 315942.6909 2045446.307 1711446.293 0 330791.2736 708131.8224 641982.2018 749630.6177 2052385.386 2166065.803 626181.7972 571173.7055 219392.984 311634.3935 469972.019 506382.456 1426454.765 0 559998.8187 449251.0076 416312.3552 508381.683 0 587028.7979 495615.2409 730556.9719 225029.3416 463609.3258 298948.7801 1007798.087 388805.583 408078.093 0 0 0 0 C00858;C00954;C01386;C02298;C02916;C03230;C05634;C06331;C06344;C06350;C06351;C06525;C08519;C08532;C10414;C10444;C10713;C11504;C11621;C12125;C12164;C12185;C12186;C12194;C15110;C15203 Formononetin;Indole-3-acetate;Indole-3-acetic acid;(Indol-3-yl)acetate;Indoleacetate;Indoleacetic acid;IAA;NH2Mec;7-Amino-4-methylcoumarin;N-Acetylindoxyl;Acetylindoxyl;(S)-Norlaudanosoline;(S)-Tetrahydropapaveroline;(Indol-3-yl)glycolaldehyde;3-Indoleglycolaldehyde;5-Hydroxyindoleacetaldehyde;2-Methylquinoline-34-diol;3-Methyl-quinolin-28-diol;Tetrahydropapaveroline;(RS)-Norlaudanosoline;Norlaudanosoline;(R)-Norlaudanosoline;(R)-Tetrahydropapaveroline;Gentianine;Brunsvigine;(-)-Brunsvigine;3alpha-Pancracine;Lycorine;Dalbergin;3-Demethoxypiplartine;Lunamarine;3-Hydroxy-2-methyl-1H-quinolin-4-one;Tectochrysin;Techtochrysin;Isoformononetin;4-Hydroxy-7-methoxyisoflavone;Hamayne;Bulbispermine;Nangustine;Pancracine;11-Hydroxyvittatine;1-6-Hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-3-ylethanone;6-Hydroxy-2-(4-hydroxyphenyl)-3-benzofuranyl methyl ketone;6-Hydroxy-2-methoxyflavone;6-Hydroxy-2-(2-methoxyphenyl)-4H-1-benzopyran-4-one M+2ACN+H;2M+H;2M+H;2M+H;M+ACN+Na;2M+H;2M+H;2M+H;2M+H;M+ACN+Na;M+ACN+Na;2M+H;M+ACN+Na;M+ACN+Na;M+2ACN+H;M+ACN+Na;M+ACN+H;2M+H;M+2ACN+H;M+2ACN+H;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+2ACN+H;M+2ACN+H Multiple InChIKey=HKQYGTCOTHHOMP-UHFFFAOYSA-N;InChIKey=SEOVTRFCIGRIMH-UHFFFAOYSA-N;NA;NA;NA;NA;InChIKey=OBFAPCIUSYHFIE-UHFFFAOYSA-N;NA;NA;InChIKey=ABXZOXDTHTTZJW-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=LNIQZRIHAMVRJA-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA 351.1318 99.9 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 351.2375_16.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 426919.3687 0 3701240.903 0 0 0 0 731392.313 3323176.474 0 0 0 1831982.848 0 0 0 0 1309856.849 0 0 0 0 0 0 0 410048.6854 434863.4094 437942.2416 532027.0232 394379.9965 481950.507 375514.7708 0 0 0 700759.2532 0 435417.3547 774537.3638 780101.9645 998467.4846 0 0 722570.2386 482445.9493 450237.3127 427094.2042 0 396396.1688 584061.2087 0 533833.4577 383706.5951 430093.4024 0 498915.3441 313843.4738 1031341.31 385005.3628 480266.4923 0 564981.8793 0 609406.6515 467842.016 373827.7873 425577.6654 0 0 0 0 0 0 57455.61288 0 128238.3136 443555.8533 909503.628 0 0 159399.6774 201556.6818 0 0 57810.9098 0 144587.6217 591056.5374 0 334443.3789 672493.4644 133528.541 194908.0611 101096.5993 43088.60652 1121644.622 0 135476.2978 0 39257.98596 82595.33155 1815834.91 0 89316.27074 370163.0682 589607.746 347151.7411 3953503.918 63655.1486 16588.55749 265943.0694 91207.85152 589368.9981 0 76288.60947 0 14842957.5 0 22190984.68 0 0 241305.904 240388.9125 357385.2951 204473.9178 347284.0984 249997.5608 449507.6745 330464.7833 203692.6812 1776329.955 289814.9382 451443.2077 204220.6506 0 0 0 465612.6422 523773.6507 594582.0579 201645.7165 215886.753 236139.0095 300518.1387 176191.1446 252474.1372 258953.8863 0 316610.4886 554490.2824 775244.1345 347363.4534 0 249212.5236 2545807.766 647810.4364 188449.0653 0 252771.0345 230981.2362 0 0 0 0 C07311;C07378 Stanozolol;Androstanazole;Procyclidine M+Na;M+ACN+Na Multiple InChIKey=LKAJKIOFIWVMDJ-IYRCEVNGSA-N;InChIKey=WYDUSKDSKCASEF-UHFFFAOYSA-N 351.2375 16.2 4;4 351.2655_33.4 0 0 0 0 0 0 0 695431.8167 0 0 1001239.984 1909406.103 0 0 0 0 0 0 0 1200313.386 4918525.147 0 0 2333933.004 0 0 644512.0571 1307765.481 1115071.77 0 1828920.014 0 0 1840532.738 0 0 590692.9974 0 0 0 972809.0707 1611413.627 0 152450.8972 0 0 0 0 0 0 0 0 0 0 0 0 0 2442066.283 0 0 3100050.056 2018799.323 670601.222 3955146.37 3567693.281 810687.8716 0 0 2418512.991 656115.3593 1256873.686 726618.4418 0 0 1329243.189 1441426.596 1200564.121 962268.7444 790565.2949 0 3024387.625 0 0 0 0 0 1271717.293 951287.1021 1671532.695 1451221.811 1121090.033 0 0 0 0 0 0 0 0 0 0 0 806928.929 0 2621965.542 1746793.854 2660680.809 0 0 0 1783032.394 0 4100507.769 0 0 0 0 601038.6359 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2056660.376 0 0 623546.1574 1089713.937 0 1036797.25 0 0 0 0 0 0 0 0 0 0 0 0 0 671045.467 398431.1436 0 0 0 0 0 366140.0859 0 2061531.031 0 3037291.661 0 0 0 0 0 0 1576583.016 1709978.844 4275346.781 1199306.26 0 1775639.067 6741861.21 0 1975569.159 2082979.044 939328.9553 1263199.998 0 1158826.66 0 0 0 0 0 0 - - - - - 351.2655 33.4 4 351.2871_136.2 0 0 0 0 1718743.134 692119.2554 1177599.534 1186608.364 1846183.325 1657524.486 2607848.02 1552250.035 745698.6293 1569515.182 1731852.232 1402055.059 1791083.635 819107.379 1445314.198 755237.2763 835797.2651 2099226.577 1157768.435 634050.0043 2395560.413 648028.1312 1039521.218 1234970.762 1007425.498 1721369.606 1661480.885 729972.752 1219749.288 1127227.708 730125.4513 1170917.377 1716176.536 991573.6278 1611490.053 1164788.512 1774940.365 1954998.505 2282490.327 1866935.143 2203944.505 2094562.463 0 0 0 0 0 0 1013137.539 766246.7428 1936942.461 1130729.7 1089238.53 1311958.056 1718093.947 1279861.123 0 1195005.122 2338908.657 0 1747896.466 1055076.194 1175555.545 1180378.241 1420912.952 1477298.9 1014163.489 1891480.359 1091364.697 0 1209339.26 1414489.352 1259231.123 1137057.698 1356948.096 1918108.617 1090577.208 885166.5089 2242843.088 2708957.239 1627647.745 2741982.63 2190904.455 1650451.982 1273307.896 2374423.983 1478077.207 1188827.815 1191317.75 1739297.82 0 0 0 0 0 0 0 0 2380333.469 702897.9861 1949572.916 1462267.011 1624093.164 1612508.161 1627961.176 1100475.529 1606533.216 1330373.936 1877839.512 1836841.339 1597307.087 1370070.834 1455436.069 1460932.177 1775761.059 1665407.64 0 0 1802059.534 971292.1913 2243778.745 1976736.403 1673863.923 1991776.697 895965.5056 2196231.623 2542777.453 1812535.348 1798242.862 1061755.839 0 1212547.953 1158500.969 1221006.24 1715738.628 1406648.779 1500557.951 1553661.787 0 0 0 0 0 0 289972.2877 581175.2065 1951395.773 805703.6522 797441.7098 1253280.709 2189734.567 2181515.091 0 0 1931499.251 1806053.447 2260018.711 1918718.07 0 0 0 1219515.772 1847720.659 713104.1175 660473.5599 1982503.507 1534438.083 0 0 1516083.796 1311725.739 1645402.305 1623057.447 0 995777.2935 0 2241333.357 0 1154516.134 475242.4238 746710.4543 771302.1479 1443129.883 0 0 0 0 C02982 L-2-Hydroxyphytanate M+Na Unique NA 351.2871 136.2 4 351.9577_81.3 0 1009222.819 1999155.171 198283.1931 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 450335.5446 1177456.402 931028.311 2456295.758 536144.6367 604127.0076 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1337037.095 0 0 0 0 0 0 0 0 0 0 0 0 0 0 534750.3154 557211.1249 1097735.76 414174.5845 333044.6031 302892.2354 0 0 0 0 0 0 0 0 0 0 0 4717469.832 0 0 0 0 77814.89137 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2158484.482 0 0 0 0 0 315865.5598 297732.048 743526.961 0 0 0 6352374.499 4289988.402 3010457.342 3435605.427 0 0 1256478.142 0 0 0 0 2248875.438 0 0 0 0 0 0 0 2766593.287 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 351.9577 81.3 4 351.99_16.7 250471.9644 0 147795.8367 0 95040.45354 143370.3271 50177.74517 79804.66444 113993.5159 173448.1181 78448.66277 140260.6664 2808595.736 270471.6588 136361.4964 99277.2936 117228.4724 98928.49688 132459.4238 128270.4768 133785.4319 142635.9673 170616.1403 167484.2263 94570.23105 59711.36096 122024.0645 87255.17527 264729.3327 118479.9802 109578.6492 43277.27855 389783.842 114700.3009 109745.5491 86942.17738 74479.83017 132432.3328 208222.3288 123405.2221 203541.3897 195296.0481 698860.3085 224445.9722 194818.0853 100573.7918 97542.50158 0 0 0 131175.0013 922605.345 0 0 595333.0331 1457621.145 390940.7981 0 292041.0631 650895.3979 267172.1671 349990.606 431230.1797 0 188103.8279 76715.95404 251363.4553 117614.2254 248161.4743 0 224116.8214 281222.0608 0 165428.5868 308354.8229 0 399858.2001 308908.2517 383255.3357 303549.1964 0 339171.0137 0 270424.8889 180298.0036 601434.3203 356338.5171 0 289558.3036 0 0 300154.2823 0 603190.1882 0 0 0 191269.7113 150810.3382 89389.74916 100225.2196 104638.3535 97619.33885 94551.9123 1285665.142 94346.968 97969.52221 81480.39662 119059.3197 144283.9386 1830687.641 307044.3353 100068.9379 84327.15712 64781.27332 81992.66378 119537.5231 106113.0166 124048.1692 116537.1011 133210.0215 99287.15495 88684.89051 113034.1446 1040166.955 116517.0746 78424.76139 122545.0572 351835.2388 1547473.526 131378.6243 83857.93763 150189.3289 91225.63829 73612.40728 101864.3997 109308.0888 98400.18598 85710.11001 77111.99491 214411.5721 171765.9393 0 247804.7653 565341.247 0 86656.11505 103653.9328 344062.317 186147.9512 77770.97823 65568.37928 99209.29808 186593.2412 0 303678.337 204159.9832 380525.8164 116890.376 287196.7525 0 140320.6195 83264.26573 122769.3748 53796.60615 544521.3352 1821303.787 192085.1511 581106.747 136192.8191 228574.4795 322795.8453 298436.1062 0 0 63799.61716 149786.0453 174974.375 155414.6762 126642.3302 0 128371.8324 133103.6844 333612.9828 438087.7276 277738.2145 124319.7968 141718.1345 0 0 451929.9443 C16193;C16194;C18871 16-Naphthalenedisulfonic acid;26-Naphthalenedisulfonic acid;Glutathioselenol;GSSeH M+ACN+Na;M+ACN+Na;M+H-2H2O Multiple NA;NA;NA 351.99 16.7 4;4;4 352.1024_15.3 165676.0663 99883651.83 5987912.867 12567869.71 0 0 384559.8586 0 41896.24962 32854.59475 26968.08083 28470.81264 8514.867869 16881.30637 0 32803.70922 0 0 30217.12763 263642.2634 0 40788.92337 197013.2084 0 30270.39655 17339.63361 27368.84904 0 0 0 0 0 0 0 19105.01578 0 0 0 0 0 0 0 0 0 0 0 12244841.48 17148404.34 100523649.2 109044274.5 20113208.37 26306490.57 385388.264 452920.8805 158993.5275 138133.5385 185456.4351 162808.4117 183265.9903 167866.288 170698.781 165640.9047 216558.7778 248899.5911 445214.6583 708763.9252 429784.1278 197049.474 182631.3409 180336.0803 186441.2926 198740.9133 505590.2051 398467.221 197877.3133 516871.6739 271086.836 214319.419 193755.3804 183704.5725 187840.8918 208461.2432 173844.0772 247139.5077 192859.3081 265304.703 257864.0141 774180.4956 267964.9692 256499.3534 480463.1853 298108.3501 198493.4658 238505.1518 16975868.73 26816729.79 57485841.24 93647816.5 8224184.835 495071.4327 863652.8563 672469.7756 710832.5291 15904411.38 472775.9407 449167.4303 681271.6161 1221984.05 515292.152 459718.5275 500866.1635 1284240.141 839931.276 1853980.612 659359.153 650493.1483 457494.6905 477885.6014 473800.6116 696933.939 708258.5278 424525.8372 444275.6931 472592.0555 458252.5322 501062.1773 491159.7644 448405.2848 495179.8076 494091.755 780690.9026 841057.6706 500098.5407 660587.2713 481926.7718 785739.1379 465501.521 746521.9051 1136923.067 684955.5797 632552.6053 1029582.241 7703056.956 7156137.81 104300256.8 66497794.56 9380268.443 10860135.43 2295169.211 1940214.506 1148274.59 1189510.908 1159999.689 1515604.709 2088002.014 1760675.993 1212106.828 1216702.107 1189303.145 1206112.104 1218023.429 1532558.089 1177982.171 1137413.482 1096285.691 1089675.701 1199811.226 1950910.08 1380424.871 1317949.85 968812.932 951629.4086 1075643.25 1002146.653 986269.2501 1002197.75 1743747.95 1231840.938 1307475.974 965669.0381 1016390.245 966110.3234 1263907.812 1254278.502 1190367.298 1916899.44 1379643.226 27398427.13 10466815.92 68241940.35 965503.5033 C08053;C11569;C17771;C19094 Lomefloxacin hydrochloride;22-(1-Phenyl-1H-124-triazole-35-diyl)bis-phenol;Lithospermoside;Griffonin;Diallat;Di-allate M+H-2H2O;M+Na;M+Na;M+2ACN+H Multiple NA;NA;NA;NA 352.1024 15.3 4;4;4;4 352.1203_82.6 2697257.789 622522.337 332042.4025 264753.128 0 0 0 0 0 0 2752583.064 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 542836.5452 501347.5118 505157.9144 958261.5876 656048.7656 640361.0345 0 0 0 0 0 0 0 0 0 0 354376.4312 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 551212.5697 0 898404.2227 531372.0774 566866.8703 523255.0231 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 482618.8409 518019.6229 0 167750.9311 274080.1714 357800.7657 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240692.7408 269358.2615 322751.2207 5480263.6 C04015;C04016;C04017;C14875 N-Acetyl-4-O-acetylneuraminate;N4-O-Diacetylneuraminate;N-Acetyl-7-O-acetylneuraminate;N7-O-Diacetylneuraminate;N-Acetyl-9-O-acetylneuraminate;N9-O-Diacetylneuraminate;S-(2-Hydroxyethyl)glutathione M+H;M+H;M+H;M+H Multiple InChIKey=LVBIMVQYUKOENY-FODKYPIKSA-N;InChIKey=DUOKWMWKFGDUDQ-GRRZBWEESA-N;NA;NA 352.1203 82.6 3;3;3;3 352.1696_94.1 3284224.74 1234277.94 596875.304 1261577.837 687546.3222 469103.9867 126238.9843 610942.8109 1323771.561 239031.5333 362292.1805 947371.1916 1120110.066 279399.3773 158694.4293 418242.2494 317791.1678 0 131470.5531 1879342.961 183143.968 430393.7259 209037.0402 235587.8874 477170.9083 406133.434 277575.6141 3720092.24 537393.0426 0 312772.5326 150960.3637 155781.3191 271815.8658 183808.3158 324484.7483 366097.2059 361463.0169 805922.8903 178174.4427 221428.1135 419597.4843 245901.215 678554.7454 436685.9942 408356.7732 1313176.967 1392282.851 1949172.778 2711855.091 1702449.75 1231533.893 0 347348.1096 0 0 0 0 0 134679.5149 0 0 0 0 0 0 0 0 21932.01764 0 0 3280907.382 976082.7244 0 0 0 0 0 0 0 0 0 541698.4706 137484.6292 0 1424890.864 0 0 0 0 0 1309105.691 0 0 1119987.822 1180708.638 2315988.093 1962606.331 1507463.862 1612783.771 0 0 0 0 732878.5358 0 0 0 0 533760.9018 0 0 1610841.217 0 0 0 0 0 0 0 0 0 0 185752.8986 0 285328.936 0 0 822134.2121 647209.3097 0 73330.51258 39271.31633 0 1293203.152 701180.5777 0 0 0 0 0 0 1300092.817 1285442.192 2027913.445 1202162.916 1354825.092 1233506.765 35193.24905 54542.79781 2423076.632 0 0 0 0 65615.36356 310580.9351 1739310.415 0 102133.8575 231628.7129 279631.7189 0 0 0 259096.8039 0 255786.5333 0 516726.2101 0 0 0 147164.5457 234045.181 173965.3883 70949.43017 0 336580.0996 430401.4245 255713.0299 0 139484.411 0 171811.5727 105394.4724 169864.8736 807905.5493 1416694.449 1442369.709 4815740.518 C10301;C11085;C11773;C19144;C20082;C20418 Europine;9-Lasiocarpylheliotridine;Fenothiocarb sulfoxide;Epanolol;Trifenmorph;4-Tritylmorpholine;Pseudaminic acid;57-Bis(acetylamino)-3579-tetradeoxy-L-glycero-alpha-L-manno-2-nonulopyranosonic acid;NN-Diacetyllegionaminate M+Na;M+2ACN+H;M+H-H2O;M+Na;M+NH4;M+NH4 Multiple NA;NA;NA;NA;NA;NA 352.1696 94.1 4;4;4;4;4;4 352.2908_36.7 6869302.013 6319236.766 5991711.506 4611438.514 1651950.49 0 0 0 5856277.591 0 2901331.168 0 0 0 0 0 0 0 5273587.872 0 0 0 0 3173057.025 1189682.128 1470544.799 0 0 0 0 0 2663005.097 1764071.618 2824031.279 0 0 0 810478.3485 5863006.513 1187624.239 0 0 0 0 0 1386982.147 4836151.014 4272261.328 3400538.396 2972148.034 3124941.72 3589073.527 1272292.827 2131734.23 0 0 3282042.013 2322740.472 0 1332853.135 1974688.187 1839363.742 3028434.58 2886278.977 1846722.36 1848634.156 3170700.969 2544885.788 16190740.8 2129304.779 0 2719708.594 1217368.558 896988.1327 5129067.775 5918807.217 1213243.327 6459420.345 0 0 0 0 0 2278262.781 2827952.692 2659595.515 9345889.651 2861673.344 2498271.623 2856740.91 1493019.818 3183825.204 2057406.539 1464434.381 1642267.041 2214886.903 3341849.531 2142030.384 1749757.996 2121176.208 764857.7872 503513.1751 5163484.521 10523974.4 2410601.409 0 8483637.535 0 0 3345679.043 0 0 0 0 3400246.996 0 1100877.411 4008346.012 2545546.348 2736099.044 594621.6308 1502951.171 0 3976356.411 5774544.138 0 0 3331939.038 1937642.587 2498488.533 0 2661225.465 3987059.039 2070073.949 0 7467986.293 0 0 6683830.081 0 1699332.117 1937689.549 1615447.736 1819806.108 857574.2776 2704949.77 2185671.277 2108625.243 1693281.157 2290609.026 1654097.563 0 3073620.206 6073451.598 0 6583894.921 0 0 2364845.405 3128459.137 0 0 0 0 0 6442348.848 0 2641861.635 1381518.408 1289789.839 0 0 3297674.333 1368945.474 3050632.478 0 0 0 0 3047623.445 2603654.691 1523791.601 2360010.444 0 0 2127475.334 2042090.339 2021131.392 2494225.367 2308066.083 2689682.635 - - - - - 352.2908 36.7 4 352.3207_25.8 0 0 0 0 2501759.363 2135974.753 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2332972.604 2342204.767 0 0 0 0 0 0 0 0 1656625.209 0 0 25981760.95 0 0 0 6671282.656 0 3362620.914 5900941.604 6140744.303 0 0 0 0 0 0 2087877.925 1989704.82 32130347.75 1752209.306 0 0 0 0 0 0 0 0 0 0 2060165.525 1920697.031 0 0 0 5328950.134 2187019.543 2019348.661 0 0 0 5464777.078 0 1909439.943 2146694.137 0 0 0 0 0 0 7320243.68 4920823.528 0 0 4242613.817 2113617.145 2069534.086 0 0 0 7867519.802 0 0 355077.308 542174.5605 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3029697.834 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3447703.494 0 3299651.829 0 0 673678.2336 0 0 17757065.6 16200469.31 0 0 0 0 0 0 0 9559526.535 0 0 0 0 0 0 0 0 0 1861816.356 0 911220.507 0 0 0 0 0 0 0 0 8188907.993 0 0 0 0 0 0 0 0 2807756.979 1867137.83 0 0 0 0 0 2982259.931 C02064;C16526;C16534 Prostanoic acid;Icosenoic acid;Eicosenoic acid;11-Icosenoic acid;11-Eicosenoic acid;(11Z)-Icosenoic acid;(11Z)-Eicosenoic acid;(Z)-Icosa-11-enoic acid;131619-Docosatrienoic acid;(13E16E19E)-Docosa-131619-trienoic acid M+ACN+H;M+ACN+H;M+NH4 Multiple NA;InChIKey=BITHHVVYSMSWAG-KTKRTIGZSA-N;NA 352.3207 25.8 4;4;4 352.3392_202.5 31231819.65 19384917.85 37067279.75 12036392.11 51028141.54 22548828.81 17386130.94 31916119.5 18276996.62 1057297.165 19295187.71 32068317.14 19422654.37 10720647.75 7150397.81 9564169.037 3629491.95 29215445.45 13910869.98 42103377.81 15802251.63 6668045.255 19985995.43 8070733.883 15412060.78 21723249.29 26292597.37 7378352.975 20646480.23 21534076.5 17234034.09 18030898.85 15848511.47 7783859.958 1676986.324 12364824.43 13520664.23 19043475.29 16304816.71 16298971.59 32622958.51 7672947.232 16934217.68 5417968.78 6875122.156 11075782.12 3407179.174 15366565.98 14591203.13 17876806.25 10388068.25 24239258.29 19719686.01 25516980.34 36152927.34 32660368.73 18572370.89 14622998.43 33068479.45 12356105.01 0 48205564.67 17595201.61 23724625.1 13293371.27 27258637.46 35694867.26 31302711.08 18300787.82 28633604.54 19764248.74 19652197.16 813498.2037 24601202.01 33715424.67 24488472.61 4986821.475 14208250.42 2436800.72 16696528.35 11990319.39 10521111.86 13755618.92 17740725.78 14457211.67 13734514.57 6643651.305 25979914.71 28135733.08 2901899.251 0 3746320.926 36096454.37 1278215.484 19505723.92 12728420.44 21382.79548 16232719.5 31587131.49 28131742.92 17137021.46 13319903.63 751209.9685 33037949.01 15118689.83 18005384.79 29386229.77 16205632.14 6575908.574 12202772.89 20166129.85 7330145.284 0 0 0 0 32241014.18 30358986.76 33066841.67 17624400.63 26292594.26 7910696.047 51573729.78 28576389.97 48720611.95 21633255.09 23854781.15 0 0 28515855.35 22467468.76 35819084.18 18485754.47 32645341.38 0 34096851.34 40614210.56 4422122.457 13809969.1 7090678.594 34857901.48 10129932.22 0 0 21500041.3 1580955.877 31334609.87 26354753.03 23613148.35 1960214.325 16631771.23 21042588.92 20090830.92 22780130.69 24015617.03 23477290.21 11626629.68 22818005.22 2272065.181 25979345.44 5133544.177 21383727.05 15332851.71 10252191.93 10928087.31 21676518.4 6246077.893 29815235.14 10065927.04 26244036.27 8015323.497 10115588.06 16231654.49 6624708.455 10692488.97 11996074.99 24104289.64 7859526.021 18405827.11 30047457.93 18023612.15 15758244.82 6783250.074 2781064.721 11499629.21 18533377.2 25565671.99 5662670.801 21619749.25 1369543.455 23343636.7 - - - - - 352.3392 202.5 4 352.7778_174.9 0 0 2436262.24 2311829.091 1044584.538 1767860.095 1744491.259 0 1444213.928 0 0 1464975.24 1686517.186 0 1021861.736 1217820.687 1436798.575 1850404.834 657929.7277 1262332.634 1044996.332 450680.8685 1164604.621 1158471.931 958720.2761 1396478.036 396818.1326 600332.1163 0 1355377.374 679231.4565 1242820.433 1543398.221 0 798542.0836 1465962.531 400648.8393 1225689.395 0 668502.6816 0 0 0 0 900645.7963 930034.4597 2572498.007 0 1754887.802 1932306.69 1192580.156 2651328.567 1733604.433 1719906.389 731018.646 941440.0927 1203668.979 1244234.94 798736.0801 0 0 842613.1118 1370732.605 1019826.958 1703230.924 2158417.101 1478629.517 1982789.043 1709018.304 0 254744.0703 1262261.27 2027891.707 1841947.794 1055758.774 2048510.804 437191.3497 1267321.754 758837.0497 692381.9944 1026678.905 2151203.717 1630295.231 896978.3995 0 990315.4496 1374422.664 493434.3916 1636102.721 1065660.723 1046894.151 0 849607.1107 1435522.893 1907472.29 1787497.311 0 2181675.596 1729685.31 2267842.39 1082656.608 1064439.346 0 363751.7097 648091.8543 0 2030349.103 657677.5139 0 1826655.672 1192516.535 0 0 0 1738163.493 1761259.729 659634.3808 900506.1854 965283.563 1518257.37 1187229.727 1305300.492 941675.8752 1322329.725 1742747.164 983008.5935 1247229.477 1435887.587 0 1745228.413 1066283.683 0 2174792.751 0 1562556.754 189498.8238 1156982.95 1711462.107 1174860.176 0 1211603.282 1048311.576 41908.70736 1324448.746 625254.4022 1069713.918 2818830.967 0 1230668.762 931147.9869 1903486.271 1549582.381 744155.5998 1307124.375 0 900626.3194 1329053.411 1528933.858 2182395.995 0 0 0 0 1314258.884 0 1938107.354 1154119.134 1616452.882 1976057.771 0 0 0 822386.6358 1553310.171 0 0 0 902550.9694 1942623.408 1358103.209 633180.0142 1732663.604 214420.2976 1363810.196 947282.2303 1219416.211 1200524.485 1335947.117 522950.1197 1623554.131 1271946.296 - - - - - 352.7778 174.9 4 352.7797_51 0 0 456976.9239 908124.964 2965383.882 2719734.685 2090402.64 0 0 0 0 5367488.027 2915532.052 0 3855000.287 0 1959054.284 1625793.605 3934448.556 3549693.063 1806218.506 0 1806309.974 0 1536296.211 2992953.126 0 4007591.953 0 5036347.786 3016290.842 1780467.49 3752627.739 0 3238231.127 6457278.633 8697657.964 2079824.116 0 2785396.439 0 0 0 0 1402046.333 2464510.623 500737.9371 0 1412235.44 952540.0747 0 0 5776747.938 3975106.944 1413441.962 2011179.737 0 2460686.708 0 0 4841723.028 0 5583227.417 5424994.421 2396944.427 1381231.445 3611208.61 4281105.788 6501044.115 3551315.224 3874982.41 3961585.134 2608472.398 4433654.018 5202222.407 2988930.4 2845352.377 2752402.936 1994798.472 3728824.514 3509846.158 1295303.005 2613849.517 2502570.498 0 1707833.164 1740671.847 2989176.374 2069225.275 3740900.866 0 0 3476541.804 5542706.319 3935701.312 0 0 484551.5517 3168317.397 4641400.829 3270288.464 3990353.019 0 4427167.779 0 0 3499896.435 0 0 5365388.88 3766444.189 0 0 0 2265102.236 3020625.568 567745.9801 5577867.827 2965686.788 2298523.553 4333082.072 5060587.767 1517034.406 3171067.66 6481861.654 2188534.989 2706832.548 1729569.983 0 2977058.809 1232017.171 0 4596717.469 0 4944030.704 3364366.99 2942077.697 1944392.522 2330100.281 0 794347.6215 3875151.39 5034127.668 2655752.835 129005.9944 505213.0482 4715289.157 9664788.567 3955206.469 4056852.534 2730911.234 1680241.538 2233517.695 3343979.407 0 3769248.497 2773337.707 2635667.53 1770905.631 0 0 0 0 5196776.292 0 1356870.243 4515260.981 3606357.469 3644225.896 1727016.176 0 0 1012096.54 3164451.552 0 0 0 2860591.165 0 1818179.459 1713137.705 3320845.42 3876353.628 2461620.091 473247.7919 1362756.972 5470488.834 4972064.247 0 2048584.578 0 - - - - - 352.7797 51 4 352.8074_56.4 0 0 2768532.452 0 0 0 0 0 3789079.833 0 0 0 0 0 0 0 0 2402571.117 0 0 654064.8893 0 0 0 960960.0764 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4376361.59 1716975.795 4443059.49 4475136.741 961304.2965 4551277.984 0 1689754.993 1810830.596 0 0 0 0 0 0 0 0 0 0 3001768.248 3166933.086 0 0 0 0 1952613.689 0 0 0 0 3038660.616 0 0 3919021.45 0 1694674.406 0 0 0 0 0 0 0 0 0 0 0 0 1870417.536 777635.446 2492904.914 2771843.731 1385557.388 3298312.891 0 1829289.802 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2480338.092 0 1705299.758 0 0 0 0 0 0 0 0 4714662.893 0 0 0 0 2301041.238 440779.3539 3873850.357 0 0 0 0 3099495.336 2289150.317 2503652.719 1941935.552 1302152.573 5391526.68 1246189.671 1353737.561 0 0 3206920.856 1737383.111 0 0 0 0 0 0 0 0 0 0 0 0 0 1153880.781 1995292.816 0 0 0 1652286.652 3681583.813 0 0 0 0 0 0 0 1252992.404 0 0 0 1285157.439 0 2961773.1 1867102.407 3390317.884 2668491.869 C18100;C18101;C18102 123478-Hexachlorodibenzodioxin;123478-Hexachlorodibenzo-p-dioxin;123478-HxCDD;PCDD 66;123678-Hexachlorodibenzodioxin;123678-Hexachlorodibenzo-p-dioxin;123678-HxCDD;PCDD 67;123789-Hexachlorodibenzodioxin;123789-Hexachlorodibenzo-p-dioxin;123789-HxCDD;PCDD 70 M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple NA;NA;NA 352.8074 56.4 4;4;4 352.8235_68.7 0 0 0 0 1087279.158 595845.6128 879652.7659 1844035.577 2703051.214 1715567.689 1247477.208 2195674.384 1044654.146 1418238.754 2810064.587 1733475.966 1004530.144 806445.4578 1986527.716 854657.835 0 3674898.756 0 0 0 1196866.46 0 0 0 0 332283.6783 2309879.194 887712.8004 0 440210.0745 0 407397.1522 896696.888 0 2458002.205 1636856.659 543291.6263 2324434.408 1118682.562 0 0 0 0 0 0 0 0 0 231656.4999 1000602.988 1573068.905 1137893.25 1258547.283 898473.6538 0 0 3004420.747 2087209.466 0 747593.8649 0 1161950.661 0 762093.5625 653809.6644 0 463124.5738 0 0 1252495.071 1226285.026 457940.4144 0 1128007.423 0 360356.0453 0 296868.6733 0 0 647534.323 0 0 537088.0357 641058.1496 658136.3007 0 0 2277064.286 0 0 0 0 0 0 0 0 3119701.817 995694.0914 856354.8382 0 0 1018240.221 1304788.903 0 2762362.495 0 0 0 0 477414.0169 0 0 0 0 0 0 905897.1805 0 446077.2529 957003.2362 0 1178061.703 1690528.099 0 0 0 0 807507.3586 890463.8672 0 0 0 793564.5924 693337.9897 0 0 0 0 0 0 0 0 0 0 622898.761 0 406608.9873 0 0 697407.8579 0 0 0 1035950.416 601641.7256 0 0 0 0 0 0 0 0 409810.4123 0 0 0 500483.1013 0 0 0 0 604876.7937 0 0 0 0 0 3065964.359 0 0 0 0 0 0 - - - - - 352.8235 68.7 4 352.8921_66.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1374117.143 0 0 0 0 0 0 0 0 0 0 0 0 673959.3286 0 0 0 0 0 0 0 0 0 215555.5465 0 0 0 0 0 0 0 230920.0113 0 182462.9135 0 0 0 0 2191621.528 0 0 0 0 179352.3052 0 0 0 0 445451.5169 0 0 283465.0002 0 0 0 0 0 0 0 0 0 0 481201.5795 0 0 0 0 0 0 0 0 0 0 0 274449.1887 0 0 0 0 0 0 0 218597.0927 0 0 0 0 0 0 710849.9044 0 0 0 0 465989.8897 0 0 0 0 0 0 0 0 0 0 0 0 89868.1204 0 0 0 0 0 377170.0411 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246125.5017 0 0 0 0 0 0 0 1024109.545 0 0 0 0 0 283408.4765 209364.3941 0 0 0 191741.3823 0 0 551812.8599 0 365446.5135 474323.5957 0 0 0 0 0 0 0 0 C14744 Dacthal;Chlorthal-dimethyl;Dimethyl 2356-tetrachloroterephthalate M+Na Unique NA 352.8921 66.3 4 352.8975_63.6 125553331.4 85997701.85 88656663.34 90732522.36 180168788.3 174095638.5 156900344 169617623.3 173056602.4 203176056 194975505 185721751.4 163165730.8 183677574.8 160846144.7 200725617.5 165705527.7 159681310.2 191866303.8 169236620.7 166863070.9 228156073.5 120939417.2 182676551.4 172681378.1 175326236.2 162923371.7 163370557.7 198089677.2 195333299.8 184234344.5 180433409.1 173594506.5 197052785.5 192205718.7 174906035.9 165716161.5 184896586.3 159218112.7 174355997.9 190925036.8 204495002.2 211973424.5 206884954.4 171983615.7 172387116 85735198.58 88562798.18 83058318.06 100383020.4 101845512.3 105924704.7 116078013.1 132008454.8 198897926.1 171724358.2 179216472.7 187174884.8 180872250.7 177615612 180111888.8 186546704.5 238749148.6 171101637 181769701.1 162486708.2 161057446.4 184365922.2 173424775.3 174457604.9 175573769.4 197808444.2 113920907 119581929.5 175288940.2 211129974.9 186288611.3 158189197.7 172623108.4 176400453.8 180087882.3 193063834.8 182474405.2 198218649.2 187675237.1 181491444.7 184281041.6 188129111.4 174758010.4 198983772.8 173901137 172204178.1 154733811.3 152350535.2 86035647.43 87405771.04 81527048.46 89666180.75 103719091.7 100820423.9 123259135.6 115018136.2 200098851.1 180707212.9 175562913.5 180528680.8 182518502.4 194161997.8 191451585.3 161197523.2 192514968.5 160807119.9 221815647.7 190225039.9 160626590.9 180383280.7 164647451.6 188084406.6 182845456.3 186007823.4 115011681.9 111472360.7 179345223.2 175468441.1 186412420.3 187482687.4 174990610.5 184417325.1 212674958.6 181230521.5 198354297.9 167597426.7 182298768.9 168883548.8 198787651.7 175175028.9 171122540.2 174257419 198879441.8 174708688 139376145.9 143684057.1 91312718.24 101161774.1 81793655.83 104277465.5 111550803.9 108387456.5 128128860.9 125210190.9 195804907.3 162000744.6 148829287.9 160681926.2 170124007.9 182408435.3 188243836.7 188901395.7 156822689.3 169036005.4 206967516.5 222713978.3 193603490 189212081.6 184018149.3 174414191.9 174550389.4 113078116.9 116038654.9 200083006.6 185382682 178813169 134897940.2 176565893.3 199468695.5 210085705.1 191969336.3 166408053.7 150978137.6 174429163.6 186432372.5 174762808.4 185499304.9 186047272.2 199251083.8 154582778.8 153888317.6 101377522.6 116695301.8 100716721.8 151186395.2 - - - - - 352.8975 63.6 4 352.9149_59.9 1730498.358 6632781.311 10438430.87 9882797.579 0 0 0 0 0 0 0 2133486.802 0 0 0 0 2023473.859 2287271.283 0 0 0 0 0 0 0 3018075.045 0 0 0 0 0 2685501.919 2190007.079 0 1274081.716 0 0 2361069.064 0 0 0 0 0 0 0 0 10522228.74 10510221.39 6407558.165 10316077.14 10456049.65 10902039.75 1223132.036 3539811.035 0 0 1412121.611 0 0 0 0 0 0 0 1952630.155 1737729.319 3558944.262 3846471.387 2852171.005 1911114.663 0 0 2780308.143 2055298.545 3521272.239 3169730.004 3661421.156 2166998.689 0 0 2774545.369 1813002.802 0 0 0 760022.0942 1884152.603 0 3185586.58 2628080.411 0 0 2754025.14 3013144.398 10284394.67 10107673.36 10910942.65 8764384.037 10543604.45 10485356.18 3751492.033 2297451.302 0 0 0 0 3310110.831 0 0 0 0 2473017.215 0 0 2768522.903 0 0 0 0 3303803.453 1568862.957 2168007.264 0 0 0 1699318.801 2917162.21 0 0 0 1053953.401 0 0 0 1934331.722 0 1928140.917 2725626.396 0 0 1376548.106 906594.6969 10719895.26 9190132.23 7766134.635 7549020.798 12238099.53 11320612.68 2185528.319 1675992.45 0 0 2259993.616 3059446.417 0 0 2836410.946 0 2314702.423 0 0 0 0 0 0 0 0 2466921.072 2635594.624 0 1917463.967 0 2985061.487 2403330.537 2627851.285 0 0 2976752.302 1919482.56 2613260.666 3063774.726 0 0 2152465.845 0 0 0 11083175.89 10857780.4 7687929.908 2140046.351 C13964 Fosfomycin calcium;Calcium phosphomycin 2M+H Unique NA 352.9149 59.9 4 352.9309_68.8 0 0 0 0 1066822.22 1249022.531 0 0 0 0 0 1101170.442 0 0 0 0 778000.8089 822361.6242 691171.4181 552939.8674 799416.9449 0 0 658991.8966 1170509.331 2163934.208 0 0 813038.9097 0 0 1209493.032 882053.6511 0 860237.3216 0 0 879575.6817 0 1046107.281 782683.3394 1161463.713 903103.4201 0 1167858.669 1140532.336 0 0 0 0 583128.9395 602813.304 1308999.444 1770050.146 0 0 1284233.399 622816.1732 0 0 0 587568.881 983103.252 604964.2894 1044204.521 724190.0749 1379250.575 2937590.482 944126.0224 617448.4765 1075317.011 995548.9882 1883212.007 1204864.278 872764.5463 897677.8144 945809.4291 895011.3409 921291.773 0 1108090.701 957501.1587 883672.0432 0 776144.9783 376388.0056 637527.2192 821815.3278 993964.0732 1155446.102 804188.3918 0 1821961.252 1650487.761 514506.9318 567725.7782 0 0 1080031.326 0 1358210.502 1355031.964 0 0 0 0 770565.684 806050.1983 862404.0921 0 569056.7677 2179736.978 709523.844 0 726839.4265 825655.9769 425510.3351 758760.4833 955613.0111 941949.7632 1259938.593 1419224.005 725785.7817 578056.972 0 818213.2691 967672.3919 1024710.468 613042.5722 410444.589 887884.3481 0 933074.9314 0 932393.3255 1854875.629 941376.7848 1248692.416 956260.9125 1507404.711 1463914.601 1336930.657 0 1082105.77 0 0 0 0 1133276.547 1058627.978 789301.0893 602923.7387 989755.8098 788917.206 0 813393.9271 790046.3539 0 1039960.66 0 1000605.95 0 0 1486962.195 0 1464330.334 969196.8282 1096342.896 920984.1503 985912.4767 1601496.22 0 1648031.303 643926.9418 883151.772 0 0 744006.3143 774290.4885 979376.7104 1282021.636 1432721.395 0 801412.9889 854087.6534 949927.9585 1048089.265 0 0 0 1790931.286 C18707 Chloralose M+2Na-H Unique NA 352.9309 68.8 4 352.9854_71.9 2693222.924 6871014.018 5923965.675 6115358.885 8484508.847 2621179.092 0 0 0 2681507.247 1077946.191 4447775.828 1921579.36 4289016.205 0 4771347.72 0 0 0 1314406.147 945029.4421 10605099.08 4253084.414 0 8792273.061 17370777.46 3207328.455 0 6440620.297 0 3663552.999 1892708.406 0 3608426.959 0 0 0 2156382.934 1074307.071 4989951.988 3349651.787 0 2710008.666 5765894.914 5142676.034 3614985.208 8928705.919 7058142.007 8047518.719 10149608.99 17446627.22 19205037.61 0 9820388.498 3038292.238 0 3077877.743 3434030.312 0 0 2029220.629 3368467.473 3104979.071 0 0 914925.5265 0 0 0 0 0 0 0 1126761.824 2631544.903 1338742.542 0 2120976.452 2248807.259 2382606.343 2823259.745 3057362.889 1973302.575 2373796.713 1411065.683 0 1095765.726 1288123.597 1173956.508 1570819.229 1254962.503 1161531.145 3583933.226 4572955.263 16931094.24 17454491.26 11737342.18 2608387.49 3213763.093 3373724.606 2503926.976 1538282.349 2085689.476 1540365.536 32648487.8 1651096.177 1897400.069 2167870.711 2283218.766 2412120.696 1820465.929 1726924.327 1671988.523 1472416.305 1949616.732 2028658.111 1933352.257 1762666.505 2061328.404 2073022.171 1889518.362 1970912.018 2132425.508 2006756.849 1524528.574 2221678.738 2004642.117 2114391.378 2422433.108 2610872.396 2090035.883 1969798.882 2016480.189 1950809.69 1605169.857 1941673.678 1831363.23 1582984.515 2218956.461 2224207.215 1821334.548 2253814.161 2797902.27 3516715.28 2988390.238 10328572.39 3607412.74 6171448.022 1050306.481 1691132.368 0 1629160.867 0 0 0 5805006.776 4350840.859 2139702.079 2365380.308 3542574.589 0 7424244.759 4380085.593 5375595.958 9390500.158 4446130.68 0 1199797.009 2752202.102 5793963.515 4559953.497 5249813.814 0 1874691.172 2918483.208 9394383.803 0 2099867.562 0 1219568.482 6440786.939 4437195.003 2970150.189 7748394.16 6875000.972 4673461.614 1986753.347 7359696.077 4524346.763 9989958.678 0 C03572;C03585;C04522;C07089;C14389;C16266 2-Chloro-ciscis-muconate;3-Chloro-ciscis-muconate;(2E4Z)-3-Chlorohexa-24-dienedioate;2-Chloro-25-dihydro-5-oxofuran-2-acetate;5-Chloro-25-dihydro-2-oxofuran-5-acetate;2-Chloro-5-oxo-25-dihydrofuran-2-acetate;(2R)-2-Chloro-25-dihydro-5-oxofuran-2-acetate;()-4-Chloromuconolactone;5-Chloro-2-hydroxymuconic semialdehyde;111-Trichloro-2-(4-hydroxyphenyl)-2-(4-methoxyphenyl)ethane;Monohydroxymethoxychlor;3-Chloro-2-hydroxymuconic semialdehyde 2M+H;2M+H;2M+H;2M+H;M+Na;2M+H Multiple NA;NA;NA;NA;NA;NA 352.9854 71.9 4;4;4;4;4;4 353.0068_90 0 0 0 0 0 0 0 0 405284.3237 667574.0127 1603005.671 602913.1021 0 488381.5911 0 678915.3908 672427.5233 1684045.443 285776.9037 0 0 0 435351.159 476797.6689 0 0 0 307840.3463 396175.4028 876702.9868 416936.7664 0 366116.8274 0 0 1973612.147 0 360706.5166 0 0 319850.7857 576329.3654 470543.3346 585122.5284 0 0 0 0 0 0 0 0 0 0 213194.0486 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245424.0559 0 0 1528025.642 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 641112.671 0 256340.892 285916.218 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261902.6334 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C00447;C11472;C19879 Sedoheptulose 17-bisphosphate;D-Sedoheptulose 17-bisphosphate;D-altro-Heptulose 17-biphosphate;D-glycero-beta-D-manno-Heptose 17-bisphosphate;D-glycero-alpha-D-manno-Heptose 17-bisphosphate M+H-H2O;M+H-H2O;M+H-H2O Multiple InChIKey=OKHXOUGRECCASI-VVXDDPDLNA-N;NA;NA 353.0068 90 4;4;4 353.0823_77.3 2163699.744 12125421.38 6033925.953 5841852.253 1184718.404 794312.5266 0 308464.8612 553071.9259 3698443.517 2801144.909 6933298.281 4963239.121 3753098.581 699277.2198 2575394.575 1931953.478 0 4497012.503 2315638.422 1135674.114 5740876.99 3398832.215 1871845.569 411840.3628 1322221.002 3513120.071 1348678.264 5084747.016 0 3196612.477 3090835.405 2486267.239 7469561.611 1450187.95 0 4753984.593 2711764.356 1538263.766 0 2853928.827 3566762.263 2296601.774 2525861.174 534359.7967 626646.3576 5485064.371 6447082.784 9857368.174 8617013.159 5106865.504 5006097.973 0 1704194.946 4378976.388 4580099.603 1888936.776 812931.288 816541.3144 5603505.481 7443191.209 1603435.55 0 2801897.201 4836280.297 1535994.155 1881775.704 5229929.779 2534564.068 4425963.678 2535166.078 1419301.831 0 0 1825835.548 3669574.675 1361714.283 884810.473 1086309.944 0 2598218.494 0 5534353.646 4661754.333 1365411.763 3901814.284 4293043.523 3032119.263 1398703.325 4233442.495 773110.1545 2515881.419 618139.3476 1056574.513 4299771.392 4888976.513 7753942.282 5869594.483 4742681.534 4079033.228 0 0 3480686.428 0 2515793.544 1252580.945 3243145.849 975710.5181 2162540.814 4237708.792 5777987.229 0 0 6816372.674 6149785.097 2125853.967 2123914.265 2514365.332 3205583.705 4705476.894 2812622.011 0 3197436.776 2351804.96 7865470.606 3537978.783 3135271.752 1625245.105 5954813.508 0 3451070.399 3548199.591 4549098.534 1196030.611 6725986.513 1231982.64 2179211.087 2907743.062 1725074.031 915173.6191 7677.550092 3471131.998 3576978.144 3019770.32 5529800.801 196233.3281 413255.2649 136890.555 0 0 181909065.6 0 0 0 0 0 138197.985 0 0 183484.8692 105428.6173 174267.9064 110836.8533 0 0 46874.40004 0 0 0 0 48785.15083 264596.962 0 200815.0156 0 0 228003.2722 37898.0024 551142.3883 0 0 90833.36468 580111.7395 266679.4265 0 0 0 151809.9069 88412.69876 252920.594 0 C19562 7-Hydroxymethyl-12-methylbenzaanthracene sulfate M+H Unique NA 353.0823 77.3 3 353.091_233.8 0 1619246.674 0 0 461778.8757 0 0 0 1763803.388 0 548585.7097 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41966759.9 0 0 626727.6426 0 0 29637043.74 65537.61168 0 0 0 0 0 0 0 0 190588.1523 0 0 635504.7868 2628087.881 0 0 0 0 0 0 0 1258783.64 0 1310843.674 0 0 4378267.33 0 1801121.775 0 0 0 0 1750569.305 0 0 0 0 2146345.708 0 0 0 2701395.895 1715224.163 0 0 0 1359284.401 0 0 0 0 0 0 0 0 2786481.387 1615796.602 0 0 1947990.797 1508233.827 0 0 0 0 0 0 0 0 0 509599.9224 0 10490313.77 0 0 0 0 0 833083.1548 0 0 0 0 0 0 734436.6413 0 0 1272446.032 0 5251718.588 0 0 0 0 0 0 751120.6868 0 893252.7777 0 955219.3169 0 629453.4187 1332850.613 0 0 1213566.123 0 0 0 0 0 0 0 0 0 0 0 11924308.31 24050738.23 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 353.091 233.8 4 353.0962_16.1 657553.2924 899097.0856 677621.3525 2166751.112 537915.1214 586941.5099 908511.0978 584931.6558 422293.6849 538724.7131 550319.9392 658225.3501 893545.9185 429972.5392 505399.8681 0 467612.2327 508612.2149 597633.4726 531459.204 11396585.32 538593.1266 1358713.948 612159.6584 533429.2848 543915.3183 617043.2284 10456056.13 511003.8185 0 505935.5071 532456.8826 0 511623.8364 511898.1609 0 467638.9961 79378399.97 492635.9752 0 497623.6249 435858.2484 592406.0678 1638768.731 881509.0969 1417139.852 577101.1424 3835310.621 7967935.231 0 0 0 0 0 0 516949.6903 0 0 0 0 0 0 16466394.96 0 15118482.75 0 0 0 0 0 0 0 0 0 0 0 0 0 18134383.85 78933614.22 0 0 0 57427032.54 0 0 527636.0017 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 48591315.71 0 0 0 543346.7481 0 0 58275963.68 0 0 68611269.08 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1088655.048 2075455.933 1028537.335 1044454.365 1016812.573 0 1055582.559 1063071.139 1057126.454 1052053.42 1181195.932 0 0 1024715.712 1048842.174 1048149.769 1082810.896 1000064.215 980721.8935 991510.9281 1027276.257 1033342.465 1046138.839 1046640.95 1297324.986 1004120.322 1012257.945 1004655.576 999421.11 1001245.612 0 1001681.576 1125937.758 1038156.987 998164.1753 93645369.02 994159.3013 1004964.217 1005412.057 1018493.043 1017542.816 1129961.551 1048486.443 1627864.007 1039561.682 1049678.473 C08483;C08781;C09953;C14894;C14997;C15019;C17413 14-Dihydroxycornestin;Cornexistin;Samaderin A;Monocerin;36-Dihydroxy-244-trimethoxy-chalcone;1-(36-Dihydroxy-24-dimethoxyphenyl)-3-(4-methoxyphenyl)-2-propen-1-one;23-Dihydro-6-hydroxy-2-(4-methoxyphenyl)-57-dimethoxy-4H-1-benzopyran-4-one;6-Hydroxy-457-trimethoxyflavanone;23-Dihydro-2-(4-hydroxyphenyl)-567-trimethoxy-4H-1-benzopyran-4-one;4-Hydroxy-567-trimethoxyflavanone;Acetylshikonin M+2Na-H;M+Na;M+2Na-H;M+Na;M+Na;M+Na;M+Na Multiple NA;NA;NA;NA;NA;NA;NA 353.0962 16.1 4;4;4;4;4;4;4 353.1723_25.8 2536500.826 66475.39965 3944400.282 5837277.955 0 0 100866.74 0 0 76145.4296 0 0 40507.38712 104848.8299 0 0 0 32494.01292 0 117222.7808 0 45301.84993 0 0 116713.552 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4277839.851 7763675.503 503547.9897 490404.0262 3549652.759 3825821.177 587873.873 286881.1386 375729.4468 332241.7199 9929313.745 362529.2506 0 0 0 0 0 0 0 0 0 0 0 0 0 231946.702 0 233596.9728 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3727279.514 2683675.971 408112.4155 97303.45849 5343497.663 6786499.251 171043.1294 175021.2477 177577.9899 139738.3625 0 199455.0779 0 0 0 0 117165.8627 0 0 0 0 0 0 0 0 0 0 44458.86254 0 0 0 0 0 0 0 5980864.272 0 0 0 0 0 69821.68248 0 0 0 0 0 0 3773521.921 3557950.566 324408.2414 0 4418380.7 5449379.885 353730.4954 202456.6704 296730.835 211635.963 188140.1199 243019.6838 157736.485 0 79728.11868 0 210149.0116 0 0 0 186479.2611 177591.6347 0 0 0 82396.37289 85975.67436 0 0 0 0 0 0 170375.354 0 571401.9685 0 0 0 0 0 0 0 196470.1942 0 5904583.224 5676251.187 391429.4996 7145512.602 C09069;C14162;C14529;C20632 Carnosol;Gibberellin A15;Dicyclohexyl phthalate;Methyl gibberellin A9 M+Na;M+Na;M+Na;M+Na Multiple InChIKey=XUSYGBPHQBWGAD-PJSUUKDQSA-N;NA;NA;NA 353.1723 25.8 2;2;2;2 353.2297_26.9 13699680.59 41413407.43 32652786.32 33974657.75 5703803.954 5356073.083 0 0 0 0 0 0 3088210.734 0 0 0 1254724.094 0 0 0 0 0 1972050.791 0 5252414.327 5024407.156 0 0 0 6248311.185 0 0 0 0 345824.1508 6057400.588 2824790.894 0 0 0 1443075.181 0 0 0 5590632.45 5174590.984 30415664.83 29975901.03 34677717.19 35815448.93 26427254.25 26631022.37 4227591.349 4400863.625 0 0 2003809.688 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5093231.525 4603670.359 0 0 0 0 0 0 0 0 2875837.867 0 0 0 0 1738652.324 0 1337949.591 0 0 6179381.329 6386110.384 30401750.36 30206258.96 42218012.62 35315086.28 33035205.83 33812559.63 4408120.191 4721128.417 0 0 0 0 0 0 0 0 834795.7807 0 0 0 0 0 0 0 0 0 4132751.468 3946310.15 0 1724084.424 0 0 0 0 6645001.567 0 2454023.869 0 0 0 1680164.824 117614.4138 0 3024723.581 4705948.182 0 6173933.968 5472619.839 30442074.13 30712305.27 35230696.35 41660016.72 30576267.8 32966679.78 4615171.627 4081002.571 0 0 0 0 0 0 8302004.727 5119224.172 2867106.875 2253483.91 0 0 4993313.7 6571450.639 5208424.89 0 0 3761960.457 3971619.53 0 0 1719271.444 252863.9021 0 0 0 0 3831005.595 0 0 0 4184344.067 0 0 0 5803439.11 6108510.425 31735116.63 33182180.38 41290122.24 16288611.23 C00427;C00584;C00696;C01312;C02198;C04654;C04671;C04853;C05960;C06314;C06315;C06476;C11997;C13807;C13808;C17652;C17656 Prostaglandin H2;(5Z13E)-(15S)-9alpha11alpha-Epidioxy-15-hydroxyprosta-513-dienoate;(5Z13E15S)-9alpha11alpha-Epidioxy-15-hydroxyprosta-513-dienoate;PGH2;(5Z9alpha11alpha13E15S)-911-Epidioxy-15-hydroxy-prosta-513-dienoate;Prostaglandin E2;(5Z13E)-(15S)-11alpha15-Dihydroxy-9-oxoprosta-513-dienoate;(5Z13E)-(15S)-11alpha15-Dihydroxy-9-oxoprost-13-enoate;Dinoprostone;PGE2;Prostaglandin D2;(5Z13E)-(15S)-9alpha15-Dihydroxy-11-oxoprosta-513-dienoate;(5Z13E15S)-9alpha15-Dihydroxy-11-oxoprosta-513-dienoate;PGD2;Prostaglandin I2;(5Z13E)-(15S)-69alpha-Epoxy-11alpha15-dihydroxyprosta-513-dienoate;Prostacyclin;PGI2;Epoprostenol;Thromboxane A2;(5Z13E)-(15S)-9alpha11alpha-Epoxy-15-hydroxythromboxa-513-dienoate;(5Z9alpha11alpha13E15S)-911-Epoxy-15-hydroxythromboxa-513-dien-1-oic acid;TXA2;(13E)-11alpha-Hydroxy-915-dioxoprost-13-enoate;(5Z)-(15S)-11alpha-Hydroxy-915-dioxoprostanoate;20-OH-Leukotriene B4;20-OH-LTB4;20-Hydroxy-leukotriene B4;(6Z8E10E14Z)-(5S12R)-51220-Trihydroxyeicosa-681014-tetraenoate;(6Z8E10E14Z)-(5S12R)-51220-Trihydroxyicosa-681014-tetraenoate;15-Keto-prostaglandin F2alpha;15-Keto-prostaglandin F2a;15-Keto-PGF2alpha;15-Keto-PGF2a;Lipoxin A4;LXA4;5S6R15S-Trihydroxy-7E9E11Z13E-eicosatetraenoic acid;(7E9E11Z13E)-(5S6R15S)-5615-Trihydroxyicosa-791113-tetraenoic acid;Lipoxin B4;LXB4;5S14R15S-Trihydroxy-6E8Z10E12E-eicosatetraenoic acid;(6E8Z10E12E)-(5S14R15S)-Trihydroxyicosa-681012-tetraenoic acid;Prostaglandin F3alpha;Narbonolide;Levuglandin E2;LGE2;1011-Seco-911-dioxo-15S-hydroxy-5Z13E-prostadienoic acid;1011-Seco-911-dioxo-15S-hydroxy-5Z13E-prostadienoate;Levuglandin D2;LGD2;910-Seco-911-dioxo-15S-hydroxy-5Z13E-prostadienoic acid;910-Seco-911-dioxo-15S-hydroxy-5Z13E-prostadienoate;Cinncassiol D1;Cinncassiol D4 M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=YIBNHAJFJUQSRA-YNNPMVKQSA-N;InChIKey=XEYBRNLFEZDVAW-ARSRFYASSA-N;InChIKey=BHMBVRSPMRCCGG-OUTUXVNYSA-N;InChIKey=KAQKFAOMNZTLHT-OZUDYXHBSA-N;InChIKey=DSNBHJFQCNUKMA-SCKDECHMSA-N;InChIKey=VXPBDCBTMSKCKZ-XQHNHVHJSA-N;InChIKey=CUJMXIQZWPZMNQ-XYYGWQPLSA-N;InChIKey=PTJFJXLGRSTECQ-PSPARDEHSA-N;InChIKey=LOLJEILMPWPILA-AMFHKTBMSA-N;InChIKey=IXAQOQZEOGMIQS-SSQFXEBMSA-N;InChIKey=UXVRTOKOJOMENI-WLPVFMORSA-N;InChIKey=SAKGBZWJAIABSY-SAMSIYEGSA-N;NA;InChIKey=WJWAORNTZNRHBP-LBONXFAWSA-N;InChIKey=MLLWPVVMXGUOHD-QNUMDXCLSA-N;NA;NA 353.2297 26.9 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 353.2531_24.5 0 0 11254745.31 31854515.66 0 223938.9018 1127504.476 2408437.673 2192507.454 1914775.318 4174802.809 3364324.874 3516639.883 2002279.422 2211318.134 1773549.817 1430049.583 1853325.777 2423109.324 2022605.927 3009914.079 2511379.765 0 5798411.514 0 0 3045402.016 5039008.53 2936446.886 4949999.06 2684261.812 3148954.737 0 1939079.625 2079141.096 4510819.208 2006535.232 598509.3101 2428859.461 3012160.217 2945029.969 3132301.882 2190824.302 2197749.217 297465.2117 0 19783108.19 27882745.41 0 0 15996957.49 571485.7012 1889928.152 4365430.551 3353212.244 2128110.177 617539.9237 3816145.38 2854386.991 2756201.635 3093931.837 3334143.861 4101216.335 2585147.348 2851664.291 4128271.215 3862938.111 2631848.789 4318676.593 3276773.144 5001491 4479990.548 678360.3964 641100.2207 3560507.454 4766749.243 4327022.365 3451452.898 4347676.399 1717426.296 3195739.06 3720885.266 3522511.06 1535148.442 3136977.381 832050.4005 2191086.624 3658214.758 2986638.315 3167569.872 854592.4256 3886174.799 665519.4391 675892.756 11090347.15 20308081.03 14611445.38 0 0 35231961 3943725.403 4052923.415 3041753.149 3630398.421 3022678.924 3237759.61 4218508.076 6404518.826 6403374.373 3323493.316 0 1567498.164 3305643.119 3966212.426 5191779.982 3262575.828 2864421.707 5621955.061 0 3295320.637 0 0 3148206.378 3717008.438 2964453.559 0 2786396.595 3712179.7 3739723.649 2418509.976 2894037.073 3214315.867 4010192.472 5569219.929 3055307.383 2559841.619 2098169.83 3338554.096 4423934.295 4237976.824 0 0 28328757.18 0 0 0 0 0 0 4394381.946 4505548.056 3766942.192 2243443.649 2576201.937 4576529.712 947048.382 0 3751844.391 6398107.512 3060743.747 5583174.901 4295179.756 0 3213728.85 6202778.839 5123661.773 7026788.98 0 0 4533840.343 2940964.279 3682530.719 5350306.551 4920249.995 6299291.66 6689406.997 4955718.932 6474118.052 5417455.228 3953029.961 3866751.253 4747086.114 5299283.95 3548020.532 2264832.116 0 6467639.487 0 0 0 0 C14958 17a-Aza-D-homoandrost-5-en-3beta-ol M+ACN+Na Unique NA 353.2531 24.5 4 353.266_39.6 69318664.08 16727536.22 6208477.253 6534402.882 79098935.9 74098228.85 78901327.74 78742588.55 72682106.97 82294169.19 63634192.99 70287297.77 53323056.02 67105519.22 78315507.1 67635849.78 79232244.75 83039509.98 75765499.29 74934461.21 48305618.38 63575526.9 86687688.53 56385165.64 65183145.48 68641444.65 82477452.44 47447004.49 83175883.09 6988367.732 78922399.18 77989224.32 78620933.56 68213158.43 61975930.48 15935455.99 80334701.28 50824809.64 98901786.97 78960043.42 78951154.31 68129468.75 57493909.14 53452410.8 68294958.98 71453940.57 6873511.449 7883079.714 20851632.83 16247971.34 2868953.845 2489331.615 64372293.38 64986601.81 50888084.76 74828152.94 59742525.36 69665377.14 54157265.66 50868384.75 72692056.25 67235943.59 57268198.87 71783980.68 49342535.94 78152760.74 74220890.74 78165507.56 75399267.6 76027605.7 60206617.16 74749145.55 78744341.94 76035858.37 74517531.59 79295955.28 75010779.85 76024979.85 55677181.63 30964641.73 71847827.72 74348373.5 56003024.79 45486457.05 76486673.4 103664277.4 91847390.79 89142152.4 81697521.21 92217858.77 92223228.75 73712738.97 74878549.44 70714923.93 1685597.076 0 19811061.92 23387439.21 2531241.436 0 75901781.19 79171865.33 72589229.97 72501029.68 74989873.97 80982962.99 70135889.04 53653487.71 51203480.57 53457786.32 53391101.28 83695720.75 69510809.73 69353252.35 69927869.96 51092262.8 79580258.96 65261376.38 111591517.6 83051356.49 85012016.9 82045799.83 50667916.24 67910184.25 74287840.99 30398263.31 80704516.1 80869992.29 62253465.38 55767372.55 79062456.18 73364547.19 67045291.07 67043884.71 54723630.28 74661395.85 80918367.91 89316079.2 71018543.77 62172472.1 74880741.93 69897852.41 0 2072022.427 22496120.35 19661428.83 7432107.966 8692720.977 79240799.05 76001524.14 68977759.98 85693045.17 81552131.94 91150455.32 67420883.34 98991958.87 23621688.56 16914194.31 68254657.96 92178804.75 73170652.42 71669769.7 61658761.08 60518914.44 40311784.64 73554171.91 88986231.61 73864417.6 71036295.59 74284419.97 66297448.94 65053446.19 77644697.7 84078578.9 58252802.24 66406242.74 74223358.46 63631647.37 62011383.81 70760629.69 48696702.2 59796020.95 77075022.33 65450950.7 75411106.86 70818544.76 73943436.14 8638379.575 7411904.65 18333494.64 59118449.95 C09137 Montanol M+H Unique NA 353.266 39.6 3 353.3429_200.7 7922457.458 5807099.219 4333527.395 7346308.708 9779822.121 4374849.228 7446370.274 6030192.468 7378642.461 3834651.072 6337813.088 6054002.946 7050286.011 4120340.715 2392115.25 3651360.133 2752516.678 4640629.31 7105747.618 2856783.264 2986413.475 6391807.587 5699563.532 3811565.742 6177616.627 5788613.253 7036565.552 3124506.634 3348928.292 0 2269150.073 4157197.435 4330142.834 3039776.775 3559993.053 5072884.827 7724551.307 4837077.747 3719199.204 6024544.816 0 0 2153413.264 0 2671496.251 2249729.796 6841318.691 2685100.755 4864698.901 11306277.43 6823082.189 1204865.316 4933135.279 5429876.257 4625435.795 6317227.545 5638348.864 6484367.412 9847472.815 3151949.881 4614019.002 4294423.801 4283980.152 4840262.963 1218776.306 5096011.609 4880111.865 2810366.858 5048689.973 4747776.611 5238366.306 5580427.664 3053669.085 6020236.177 2583100.036 4403751.903 5108823.988 3424073.414 2541487.238 3367347.609 3788726.543 3939603.606 4565937.06 4409402.199 5417651.648 4985198.64 2928206.147 5905067.74 2579491.342 5532568.268 5288261.421 1847792.232 4715098.912 2319578.298 6844061.712 2778515.361 4618903.256 5591832.778 7749139.034 5459970.046 0 6764831.014 6608684.954 5565810.903 7159439.592 3495151.326 3816632.421 6087120.469 4142811.55 6096856.913 5114934.205 5943732.977 5176544.453 4802404.161 5019633.394 4254104.271 4636208.957 6497176.644 4439177.067 6087855.606 6692903.835 5499219.783 4508763.362 6224374.613 5693613.141 3638650.982 5850726.193 6296311.989 2749515.828 4712098.303 2851168.732 3940235.053 7470082.508 8135077.457 3880471.389 6925584.065 6015069.715 0 5336592.714 4616530.92 4441478.377 0 5571368.134 4035025.541 5095892.009 6098869.55 6664578.11 4417200.235 4354883.903 8457957.143 0 5975925.171 9158319.249 7693464.481 6140193.129 4861421.151 2984431.323 2964723.749 3559650.807 6190038.46 8662795.275 4383854.487 4739033.088 3405235.891 3020977.128 5085882.814 3896003.908 7730918.142 3096754.13 3281456.294 3079179.101 4006104.921 3997538.049 3073545.037 2911076.429 4033219.63 5062277.556 6588631.537 4075571.056 6214929.393 6828781.611 7516592.639 3985975.895 4714143.643 3013941.365 3856045.336 6989008.097 7723120.048 4813653.825 5180896.355 2700002.053 - - - - - 353.3429 200.7 4 353.8687_18.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 47629.74503 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41093.89227 0 0 0 0 0 0 0 0 67078.24448 0 0 0 0 0 154914.2651 0 195918.9957 0 0 0 154965.1521 79128.28196 130703.935 0 0 0 0 93712.49117 177823.5847 115297.0529 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55389.80146 0 0 0 0 0 0 0 0 0 0 0 0 0 72968.91531 116336.2041 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 353.8687 18.7 4 353.8786_68.8 0 6588716.458 772079.531 912404.8312 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 716043.7905 742619.4503 2196314.811 4306852.714 782710.2661 789866.9204 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 801824.3045 802986.6153 1350914.612 2047663.697 921884.8654 863897.0977 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 778355.7281 722187.1263 1855730.35 1615492.563 1762880.615 1582898.68 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1146880.324 1378661.398 1482760.363 0 - - - - - 353.8786 68.8 4 353.9007_65.6 5610170.327 3913328.331 3959116.074 3748823.174 7011876.222 7269883.874 6605582.866 6997130.653 6769777.263 8503802.513 7404989.743 7378280.43 5916138.277 7325587.111 6043954.945 7694786.309 6579174.514 6044405.009 7964743.622 6899552.169 6963342.781 9966693.548 5397071.11 6750415.629 7262509.253 7632589.903 6757083.926 6254872.423 7797642.177 6937112.312 7608339.103 7149622.16 7962216.833 8064693.668 8096177.028 5989443.612 6526472.01 7514344.292 6780441.333 7338220.441 7465221.175 8430881.723 8502609.69 8599061.79 7022729.808 7080529.976 4848154.284 4740929.732 3248903.325 3675897.998 3629497.242 3956265.865 6011046.112 6171445.549 7482134.4 7200550.305 7409498.248 8371986.408 8343498.937 7562723.15 7958722.553 7580566.1 8735773.936 6944017.011 7975970.178 6564718.366 6912164.216 7233572.214 6795286.836 6838673.608 6917924.978 7579402.371 5270322.06 5357368.195 7707134.604 7458388.671 7135897.712 7038768.392 7226598.588 7600717.326 7707932.859 7682434.806 7459665.139 8262179.575 7753334.114 6808986.399 7095918.331 7125327.901 6933936.855 7524138.023 6941247.349 7095367.091 6382754.604 6470513.85 4161740.794 3898195.174 3247004.568 3006404.617 4686249.147 4212303.381 5587244.05 5475647.111 10290937.58 6859937.078 7361690.51 7523157.236 6839040.825 7472523.471 7908712.754 5782316.012 7674751.961 6578790.545 8186208.746 7356002.927 6346377.26 7072339.598 6951051.178 7219439.496 7204699.757 6959831.333 5387055.394 5723179.33 7204516.793 7027791.815 7824932.21 7420677.049 6835362.35 7394687.846 8142727.319 6832920.276 8175502.236 7138044.461 7872093.508 6785536.908 7988711.819 7334360.854 7393610.316 7132702.903 7380260.961 6995467.325 6610938.706 6036651.751 4425109.538 4076071.658 3604575.648 3657029.229 4592511.979 4512188.722 5621196.026 5290740.733 9678782.541 6596429.126 6735093.444 6712742.071 7412930.489 7738490.449 7189697.554 6461571.399 6629086.132 6848365.639 8483285.927 8890973.622 7641858.348 7171774.215 7069112.806 6736787.969 6981212.205 5324497.267 5222760.714 7821078.524 6978683.988 8035630.76 5772359.813 7498285.823 8085313.738 8669788.732 6809687.676 6627531.832 9022755.63 6961676.109 7172096.766 7377544.845 7595791.979 7888453.455 7535279.7 6344567.77 6230137.591 4267521.615 5068753.814 3856886.42 5188567.501 - - - - - 353.9007 65.6 4 353.9551_74.5 0 3325051.756 1092658.108 882997.7354 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 608597.9553 855976.5789 2726970.819 2598356.668 1141143.235 960490.1397 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259040.5341 0 199529.2929 235978.1916 2983417.772 2236067.148 231396.7249 193001.796 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 794219.5941 216669.2706 2115603.791 2341986.144 429648.6921 332239.5481 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344704.093 348985.4424 2093729.022 0 - - - - - 353.9551 74.5 4 354.077_71.8 0 0 0 0 23536753.65 19465032.13 7281429.383 7840242.364 18412440.2 13966699.82 13178527.55 30357539.97 30136873.8 12581980.68 13577597.47 14803708.02 17456528.15 5914178.821 14337271.24 3625413.381 15626349.29 10493708.66 12933018.98 24386193.41 22130939.64 26496795 18153783.21 20652763.2 13045153.43 34046907.24 20972703 21697483.06 20919803.86 12685016.89 12129473.9 33472695.91 37187987.81 16946002.6 8794836.811 23645593.12 13337732.04 24421710.86 10838652.12 11079389.12 24770711.29 24555902.33 0 0 0 1086308.286 0 2913500.946 9807473.393 9066374.459 13764398.98 6700870.281 7949368.95 11350707.99 15589980.75 26421238.96 12014372.44 16800943.55 29798745.51 12783573.4 8919710.702 8994064.09 7512266.713 19704454.41 21142527.31 23308117.1 9378757.993 38154086.07 8694960.366 8561494.907 40051315.69 11970646.48 14930364.74 10011872.82 14286178.01 29442235.15 14122096.67 15494093.96 20905275.81 37008003.37 8031694.542 29412612.3 21553335.68 17701799.2 12649809.07 23048362.24 11828058.33 22603474.65 23388106.75 22464996.37 991959.9981 0 1170085.095 0 2802850.101 0 9247715.253 8942243.012 18978994.76 13561198.37 23366525 7313604.338 16786623.27 9637361.538 10777774.07 55385030.06 24744408.32 8108333.996 30440487.16 13489649.62 16763144.38 10467957.18 14632811.13 19729811.72 13699263.5 14933810.15 8925585.536 8794215.855 11094574.33 16846041.11 28487111.46 18523266.27 13024232.95 14696439.8 27983097.82 23220497.9 20215692.95 15913962.53 35423642.91 12498308.93 23630311.01 13603196.4 14967443.12 13285885.09 8236765.585 14645284.28 22136403.48 21502473.18 2669580.803 0 2770474.324 1306155.317 1158421.7 1111556.743 7383811.949 7482794.204 16481291.32 7074387.285 10230941.12 12709874.97 21330436.74 15779262.43 20694589.39 15000901.35 14394882.44 26937549.09 21958299.89 23632631.71 24261250.1 15772196.15 12600134.77 31688183.68 10449113.33 7808733.775 7586497 25895381.65 19559670.34 13413249.02 7012160.852 26368889.52 24688576.55 36037744.46 24449775.42 12839989.69 14610831.2 23503941.79 21399408.26 26611038.85 16196705.06 14095551.81 34172621.61 23028015.34 22878893.9 1209828.672 1846253.112 0 0 C08726;C11111;C19090 Peonidin;357-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-benzopyrylium chloride;Isoprothiolane;Phenobenzuron M+NH4;M+ACN+Na;M+NH4 Multiple InChIKey=OGBSHLKSHNAPEW-UHFFFAOYSA-N;InChIKey=UFHLMYOGRXOCSL-UHFFFAOYSA-N;NA 354.077 71.8 4;4;4 354.1269_37.4 26112974.61 8111293.25 3901396.652 3712866.538 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3643075.688 3802146.629 7984785.662 10637807.87 5722042.052 6715069.962 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5506071.868 4396033.188 8287275.38 9025420.02 5617177.702 5600026.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5544003.308 6038110.314 7616651.79 6164073.571 4800866.978 4581245.524 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4654437.134 4881579.52 5991082.779 29210595.13 C02138 Boc-Asn-OPhNO2 M+H Unique NA 354.1269 37.4 3 354.1381_41.4 0 0 0 0 0 0 0 926387.7036 0 0 0 4161675.213 12284113.29 0 1120361.069 1371817.815 3627645.762 1166518.307 0 982832.8167 5899214.709 0 2075318.081 1781065.221 0 0 683760.6742 2832462.285 1214027.156 0 0 0 1544671.808 1703804.339 0 0 4569332.994 1432525.412 0 7989919.534 6560343.334 1583028.576 0 0 0 0 381886.7837 0 0 0 0 0 0 0 0 0 1391740.933 0 0 4936175.824 0 2476140.62 0 0 0 0 0 1294873.537 11435162.21 1869203.475 0 0 0 0 1905948.349 0 1462553.548 7129720.962 0 1251814.078 1773881.681 0 1631009.404 0 0 11089680.73 0 0 0 0 1727710.241 0 0 0 0 1990031.657 0 0 0 0 0 0 0 0 9724020.256 0 0 0 0 10644464.57 0 0 0 0 0 7030501.665 0 0 0 0 0 0 0 278376.8489 2978183.515 6806633.619 0 0 3706339.564 3169054.788 0 0 3344323.548 0 1840221.001 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 979788.7055 0 0 0 0 0 0 0 0 0 0 6429997.013 0 0 1743438.574 0 8224467.292 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C01625;C03406;C07285;C08245;C10386;C10967;C11535;C19063 Vicianose;O-alpha-L-Arabinopyranosyl-(1-6)-D-glucopyranose;N-(L-Arginino)succinate;2-(Nomega-L-Arginino)succinate;L-Argininosuccinate;L-Argininosuccinic acid;L-Arginosuccinic acid;Arabino-galactose;6-O-beta-D-Xylopyranosyl-D-glucose;Primeverose;Senaetnine;Fluperlapine;6-O-(beta-D-Xylopyranosyl)-beta-D-glucopyranose;beta-Primeverose;Isopropalin M+ACN+H;M+ACN+Na;M+ACN+H;M+ACN+H;M+H-2H2O;M+2Na-H;M+ACN+H;M+2Na-H Multiple NA;InChIKey=KDZOASGQNOPSCU-WDSKDSINSA-N;NA;NA;NA;NA;NA;NA 354.1381 41.4 4;4;4;4;4;4;4;4 354.1796_102.6 0 0 0 0 0 366057.5145 0 0 0 0 0 0 0 0 0 0 0 0 0 0 648357.6055 0 0 0 400522.8322 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333408.3474 386398.9482 294228.7202 0 0 0 0 0 0 623511.5065 511226.7361 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373304.5213 270515.0911 0 379479.1795 0 448490.1717 0 0 0 0 176469.9006 0 0 0 0 0 0 247288.8311 0 374604.6117 534823.275 678012.1932 304729.1211 316699.1589 0 0 0 0 98332.57289 113261.0092 223659.5093 0 0 0 0 314291.8964 0 0 1674944.904 0 0 0 0 0 0 276596.037 0 1092264.493 121015.7859 156159.3803 0 348872.2089 0 0 0 0 0 0 0 0 0 0 0 219823.0971 0 140761.5801 0 0 192588.7022 154462.5361 0 0 0 0 0 0 87278.01584 94365.92513 825622.5189 0 0 0 0 0 0 0 0 0 0 0 0 1393750.55 0 0 0 182285.4355 393224.858 0 0 0 0 0 0 0 0 0 0 0 0 1351428.927 0 324379.2109 0 343571.8103 268701.9024 0 0 0 0 C16447 Dihydrozeatin riboside M+H Unique NA 354.1796 102.6 3 354.2332_27.7 1638297.868 5050528.946 3962457.013 3234064.505 716640.1666 818908.8563 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1421657.926 0 1204975.368 1957065.994 0 0 0 4393363.933 0 0 0 0 0 14627323.51 0 0 0 0 0 0 0 0 1056975.586 749878.6917 3892285.243 4445942.202 2751016.328 7639476.674 4929658.476 6208480.702 1900657.302 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2136806.531 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 917026.5745 1708727.998 3944647.151 6044061.316 9155019.768 6935522.662 6610151.703 7254712.36 736484.4286 314942.1885 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 741690.5034 2226768.559 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1342160.239 1656148.221 7306511.061 5039329.225 7793322.638 5929400.067 3125593.007 4497696.316 1719493.273 1843157.557 0 0 0 0 0 0 12887896.73 0 0 0 0 0 1419676.581 2453404.095 1350834.866 0 0 2109433.591 2042302.221 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 949089.3507 829930.8944 4013745.789 3070317.86 4503288.112 1464115.613 C00427;C00584;C00696;C01312;C02198;C04654;C04671;C04853;C05960;C06314;C06315;C06476;C11997;C13807;C13808;C17652;C17656 Prostaglandin H2;(5Z13E)-(15S)-9alpha11alpha-Epidioxy-15-hydroxyprosta-513-dienoate;(5Z13E15S)-9alpha11alpha-Epidioxy-15-hydroxyprosta-513-dienoate;PGH2;(5Z9alpha11alpha13E15S)-911-Epidioxy-15-hydroxy-prosta-513-dienoate;Prostaglandin E2;(5Z13E)-(15S)-11alpha15-Dihydroxy-9-oxoprosta-513-dienoate;(5Z13E)-(15S)-11alpha15-Dihydroxy-9-oxoprost-13-enoate;Dinoprostone;PGE2;Prostaglandin D2;(5Z13E)-(15S)-9alpha15-Dihydroxy-11-oxoprosta-513-dienoate;(5Z13E15S)-9alpha15-Dihydroxy-11-oxoprosta-513-dienoate;PGD2;Prostaglandin I2;(5Z13E)-(15S)-69alpha-Epoxy-11alpha15-dihydroxyprosta-513-dienoate;Prostacyclin;PGI2;Epoprostenol;Thromboxane A2;(5Z13E)-(15S)-9alpha11alpha-Epoxy-15-hydroxythromboxa-513-dienoate;(5Z9alpha11alpha13E15S)-911-Epoxy-15-hydroxythromboxa-513-dien-1-oic acid;TXA2;(13E)-11alpha-Hydroxy-915-dioxoprost-13-enoate;(5Z)-(15S)-11alpha-Hydroxy-915-dioxoprostanoate;20-OH-Leukotriene B4;20-OH-LTB4;20-Hydroxy-leukotriene B4;(6Z8E10E14Z)-(5S12R)-51220-Trihydroxyeicosa-681014-tetraenoate;(6Z8E10E14Z)-(5S12R)-51220-Trihydroxyicosa-681014-tetraenoate;15-Keto-prostaglandin F2alpha;15-Keto-prostaglandin F2a;15-Keto-PGF2alpha;15-Keto-PGF2a;Lipoxin A4;LXA4;5S6R15S-Trihydroxy-7E9E11Z13E-eicosatetraenoic acid;(7E9E11Z13E)-(5S6R15S)-5615-Trihydroxyicosa-791113-tetraenoic acid;Lipoxin B4;LXB4;5S14R15S-Trihydroxy-6E8Z10E12E-eicosatetraenoic acid;(6E8Z10E12E)-(5S14R15S)-Trihydroxyicosa-681012-tetraenoic acid;Prostaglandin F3alpha;Narbonolide;Levuglandin E2;LGE2;1011-Seco-911-dioxo-15S-hydroxy-5Z13E-prostadienoic acid;1011-Seco-911-dioxo-15S-hydroxy-5Z13E-prostadienoate;Levuglandin D2;LGD2;910-Seco-911-dioxo-15S-hydroxy-5Z13E-prostadienoic acid;910-Seco-911-dioxo-15S-hydroxy-5Z13E-prostadienoate;Cinncassiol D1;Cinncassiol D4 M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2] Multiple InChIKey=YIBNHAJFJUQSRA-YNNPMVKQSA-N;InChIKey=XEYBRNLFEZDVAW-ARSRFYASSA-N;InChIKey=BHMBVRSPMRCCGG-OUTUXVNYSA-N;InChIKey=KAQKFAOMNZTLHT-OZUDYXHBSA-N;InChIKey=DSNBHJFQCNUKMA-SCKDECHMSA-N;InChIKey=VXPBDCBTMSKCKZ-XQHNHVHJSA-N;InChIKey=CUJMXIQZWPZMNQ-XYYGWQPLSA-N;InChIKey=PTJFJXLGRSTECQ-PSPARDEHSA-N;InChIKey=LOLJEILMPWPILA-AMFHKTBMSA-N;InChIKey=IXAQOQZEOGMIQS-SSQFXEBMSA-N;InChIKey=UXVRTOKOJOMENI-WLPVFMORSA-N;InChIKey=SAKGBZWJAIABSY-SAMSIYEGSA-N;NA;InChIKey=WJWAORNTZNRHBP-LBONXFAWSA-N;InChIKey=MLLWPVVMXGUOHD-QNUMDXCLSA-N;NA;NA 354.2332 27.7 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 354.2482_20.4 1254810.888 4711480.236 4095435.193 4172948.945 562721.9873 595488.0931 1087235.086 3984506.915 616754.2836 1157321.534 5313340.29 4503732.569 3842604.55 1792762.563 2254361.111 2256065.909 1918664.985 1323878.141 2966726.544 1414915.951 3616762.256 3013298.525 624405.0249 6862867.858 508597.258 614337.4736 4237668.024 5346066.087 2385282.714 615098.8296 3791628.45 3928983.529 622489.994 2549114.286 1988375.099 3825653.869 3330246.39 516001.2797 2403657.768 5501963.363 3857614.487 4855109.291 585064.362 2443529.747 830615.3855 830230.7114 4437420.585 3654449.55 1861618.192 93915.82662 4468932.376 3131609.708 64164.67533 146084.3466 1616417.113 979089.4686 97557.62719 4757167.192 119007.788 3444066.808 3442058.739 3602136.897 4702631.644 2170401.389 3752853.779 5241862.965 5056589.649 2139483.113 4504598.064 3744833.643 5415565.804 5284394.21 138291.6461 120042.579 4219677.655 5033652.659 5456106.786 2652664.573 4863393.323 118467.1229 3230184.375 3975588.39 3896360.308 1239796.093 3479373.941 103593.9754 2281717.704 3655782.129 3263637.625 2933581.794 1848171.038 5202905.937 524235.9027 110909.1423 1461737.917 68755.47271 97761.59068 41044.77132 1231591.416 25011.96278 30581.91124 33681.05251 3743867.624 4097708.546 3459367.072 3876103.825 4702661.883 5959039.556 6583544.647 3633950.658 72315.02446 2659939.19 3757222.124 5085500.149 4523327.034 3925407.129 3155622.417 5765756.514 2172345.422 3400027.914 98844.64783 79728.13198 1429063.924 4544919.502 3504958.335 65581.01165 3283291.878 2555520.148 4839654.834 2228807.687 3727967.547 3944753.783 4328250.908 4663920.902 2707286.839 2189350.227 2292351.745 3898128.787 4148907.142 4782022.33 70833.02032 96458.89896 61264.1301 45997.36096 31352.23785 2514262.855 379094.6333 387063.4483 417280.2185 409687.1487 3209367.876 3706806.789 949393.2826 2496089.678 3615307.898 2298966.07 395850.4005 433034.09 6375997.519 2907661.764 4398882.536 4110384.005 369811.5329 1036918.6 5621658.051 3876582.73 6547462.393 419502.6005 395346.8471 4250232.801 3347980.826 3433959.829 4883630.587 5882832.227 5800189.403 5640878.926 4741948.045 4144557.893 3191977.73 3142351.938 3239000.458 2508475.282 4654530.241 3120880.98 2412081.555 389855.2077 524602.3708 1568074.748 1462483.218 333448.4489 339083.5298 C17710;C17991 Sannamycin A;Istamycin A;Istamycin B M+H-2H2O;M+H-2H2O Multiple NA;NA 354.2482 20.4 4;4 354.2636_14 0 16168674.23 11429087.21 11645126.98 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10899524.85 9817054.272 12913552.76 16157361.83 15296380.54 14725669.46 0 0 0 0 0 0 737052.0192 0 0 0 746990.1612 0 761061.266 754544.2951 0 0 732866.1921 0 745978.7483 741772.4576 0 0 0 725132.3198 763094.4941 749126.5599 0 747164.1017 920990.523 0 0 0 893864.5012 0 0 0 0 0 0 761058.8786 0 0 13033765.85 13350035.73 17168235.83 18683362.4 15289946.32 14771463.24 0 0 0 0 941390.1884 1102180.757 933708.2155 970619.3413 0 0 943719.577 0 0 0 936530.6582 936360.805 968958.2342 1082712.888 0 0 0 0 0 940469.5263 0 0 951391.9537 0 0 0 932524.4247 0 950062.3003 0 0 916221.9676 0 0 950260.7503 0 942491.0678 0 13980484.88 14191770.8 17274324.73 18116107.44 15883895.18 15153352.9 0 0 0 934973.1529 0 0 0 0 972070.53 899107.7776 0 0 0 0 941235.735 951873.4739 967061.0622 0 953916.1605 0 0 0 0 0 0 0 915807.6227 931978.9067 947149.4928 939708.1575 0 0 925357.0375 7334846.061 934126.9691 0 0 0 0 14439202.56 13826345.03 18662316.17 2311640.178 C04717;C07338;C07354;C14827;C14831;C14832;C14834;C14836;C19618;C19937;C20186;C20703 (9Z11E)-(13S)-13-Hydroperoxyoctadeca-911-dienoic acid;(9Z11E)-(13S)-13-Hydroperoxyoctadeca-911-dienoate;13(S)-HPODE;13S-Hydroperoxy-9Z11E-octadecadienoic acid;(9Z12Z)-(11S)-11-Hydroperoxyoctadeca-912-dienoic acid;(9Z12Z)-(11S)-11-Hydroperoxyoctadeca-912-dienoate;(7S8S)-DiHODE;(9Z12Z)-(7S8S)-Dihydroxyoctadeca-912-dienoic acid;(7S8S9Z12Z)-78-Dihydroxyoctadeca-912-dienoate;9(S)-HPODE;9(S)-HPOD;(10E12Z)-(9S)-9-Hydroperoxyoctadeca-1012-dienoic acid;(9S10E12Z)-9-Hydroperoxy-1012-octadecadienoate;8(R)-HPODE;(9Z12Z)-(8R)-8-Hydroperoxyoctadeca-912-dienoic acid;(8R9Z12Z)-8-Hydroperoxyoctadeca-912-dienoate;1213-Epoxy-9-hydroxy-10-octadecenoate;12(R)13(S)-Epoxy-9(S)-hydroxy-10(E)-octadecenoic acid;(10E)-(9S12R13S)-1213-Epoxy-9-hydroxyoctadec-10-enoic acid;910-Epoxy-13-hydroxy-11-octadecenoate;(11E)-910-Epoxyoctadecenoic acid;910-1213-Diepoxyoctadecanoate;910-1213-Diepoxyoctadecanoic acid;Octadec-9-ene-118-dioic-acid;(8E10R12Z)-10-Hydroperoxy-812-octadecadienoate;5S8R-DiHODE;(5S8R)-DiHODE;(5S8R9Z12Z)-58-Dihydroxyoctadeca-912-dienoate;(8E10S12Z)-10-Hydroperoxyoctadeca-812-dienoate M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H Multiple InChIKey=JDSRHVWSAMTSSN-IRQZEAMPSA-N;NA;NA;InChIKey=JGUNZIWGNMQSBM-ZJHFMPGASA-N;InChIKey=RGJSGXNKRWWCOQ-QMEIEYGNSA-N;NA;NA;NA;NA;NA;NA;NA 354.2636 14 2;2;2;2;2;2;2;2;2;2;2;2 354.2694_73.3 758804.1808 1468274.244 683349.0758 1251001.553 485378.0743 803499.1751 2038501.684 1469811.092 1789838.716 1637190.502 1671031.43 2280571.929 645068.7919 1665339.751 2907183.906 2045324.639 2063531.842 1632651.756 1006671.726 2306755.613 1591902.724 2423906.485 2565501.257 2939258.348 1825632.45 1555309.116 2235324.796 2035560.311 1473162.49 3531935.94 2262567.957 2493614.132 2077511.526 2348955.751 1216684.143 3359735.039 2663692.225 2691770.268 2645698.044 2776906.925 1002675.624 1794307.147 1626936.638 1365857.536 1080059.8 1110675.126 1024641.875 1041249.333 811486.6334 1176410.292 1519212.709 1054610.325 1204106.704 1229512.82 1686920.936 2082130.51 1845905.678 1841691.101 1872899.117 2246414.563 2025368.669 2004769.593 2117829.512 5138095.949 1849828.639 1565835.345 2178948.479 1438895.18 1858847.54 2216309.201 2585836.249 2138683.006 1139591.801 1104253.924 1334597.844 1912949 1433825.306 2402968.904 1883775.777 1825848.289 1743176.657 2049068.265 1890785.138 2211903.201 2439008.668 1811323.449 1600868.845 2010513.929 1817782.433 2206552.029 2314360.698 1863593.487 1156099.844 963426.1825 855760.063 1805561.463 1065985.23 959114.7699 918062.5796 485159.8562 686874.7057 904088.5832 1227843.339 2173921.283 1492775.249 2164402.871 1888904.638 2144302.908 2412317.181 1413996.406 2019294.611 1864205.124 2350238.934 1613014.188 2815399.422 2469795.877 3077444.615 2916228.238 1730897.518 2633674.715 546585.1772 1034997.206 2805022.747 2385829.158 1146493.399 1483248.069 1718065.565 2462179.024 3034396.733 1370346.355 2435747.296 1541603.024 1345895.092 2250102.266 2746378.474 1830160.235 2583749.655 2387647.66 2176287.505 1249198.858 510533.9831 965201.9764 1128667.833 726225.5976 1639368.395 924132.9277 664709.5018 1087104.993 991894.7926 1116736.459 2186340.757 2373209.269 1907958.328 2134753.982 1889827.7 434007.571 2276789.907 3567529.237 2590104.035 2201185.089 1399666.344 1833197.884 0 3086276.801 0 2267398.603 2411246.07 953977.1873 905798.7054 1971189.136 2180774.932 2835885.491 2258170.894 2039569.382 2646531.057 2586965.334 2551016.466 1830170.379 2491059.556 1688153.654 512063.1116 1056373.161 2470443.805 1902942.886 2179104.985 787391.2363 758521.7459 1351914.249 983455.4585 1221067.172 2049911.856 C07055 Isopropamide M+H Unique InChIKey=JTPUMZTWMWIVPA-UHFFFAOYSA-O 354.2694 73.3 3 354.2695_21.6 12795903.34 87210.0183 0 0 15124386.55 14695320.87 12617867.84 11932605.92 13718523.35 15510396.44 12362717.28 11600448.02 8875389.054 10562647.78 12356964.52 13536712.29 13176704.49 11765030.27 10985653.12 10939408.81 8087640.037 10296436.12 16210617.3 9669323.401 12955306.31 13132909.92 13447208.28 7699630.92 14985573.01 217078.0375 12158965.58 10844856.95 13300587.2 10174344.3 7730012.197 271768.7399 13088898.9 10506479.85 16024085.27 18230867.9 14228519.61 10653113.8 11506642.74 9911766.602 14074859.93 13920665.04 14283693.52 0 0 0 0 0 12246141.88 12692741.52 7133626.704 11909347.06 9839340.475 12036446.85 7419463.22 10574305.96 13131704.1 12797766.43 8307886.817 12760723.83 6487654.041 11758130.42 12677432.32 14729981.81 13615789.82 14427027.07 10875110.85 12261776.95 15760815.69 14409736 13388201.03 13694878.13 12885510.02 12268417.87 10027766.06 3336139.883 11305808.03 12270822.76 10018823.57 7576360.704 14239922.84 20040637.03 16022399.22 15977089.59 13989918.68 16699530.9 16477651.21 13393343.84 15333185.87 14549689.07 0 0 2366578.202 3546750.63 0 0 16105694.28 16299348.84 12230373.65 13929144.21 12082988.4 15953862.22 11404539.7 8962281.766 8459168.986 8891798.132 8574229.714 14510584.44 13793654.03 12460267.47 12031320.56 8672163.721 14100195.31 10636667.63 18141428.96 12895484.69 17100458.39 16481508.08 7766424.279 11790874.75 12340286.16 3801656.883 12533846.11 14843822.32 9909187.342 8388274.082 15845902.36 13584098.19 10208596.67 9746296.714 10440311.89 13259346.85 13812793.46 15927125.11 13276270.73 10583139.65 15437163.55 13873889.1 0 0 2889670.008 3190554.376 1528495.696 1468419.863 15778832.22 15652682.75 12394979.67 13210902.72 15122189.06 16030750.95 12905941.74 17075239.05 1659344.721 1594560.648 11581086.67 15828177.56 11890337.41 13520146.39 11792067.15 9322898.451 6648339.53 12261606.85 15929929.87 14836180.06 13980469.69 13894325.31 12596108.46 9973252.051 12373116.93 12940312.51 11319582.26 9714097.1 13133319.19 9846600.781 13009607 12294117.1 5345470.728 8607074.984 13371093.26 12892972.12 13837277.65 13954138.98 14701376.46 5048043.183 1523291.766 1543668.732 10446688.75 - - - - - 354.2695 21.6 4 354.2849_14.6 11650851.7 2960364.992 1441506.206 1728923.99 2046646.67 2471274.214 1305694.361 2110062.474 1878433.413 2059115.419 3236854.031 2153293.88 1866583.46 1878130.764 1564633.8 1858553.322 2587325.795 1837881.087 1630591.569 1618632.918 2556870.05 2174434.297 1707908.138 3699611.053 1860731.541 2315967.813 2854071.819 2255483.771 2641144.461 1562237.239 1591109.407 1523604.293 1703231.054 1436873.88 1550779.45 1972676.761 2322153.64 1970007.39 1682155.051 2588712.58 3396550.733 2584122.408 1744176.729 1769987.835 2561261.535 1725197.716 1632903.587 1917378.717 2103992.212 785953.07 809889.1267 941868.7069 1489811.295 1425302.218 2046590.721 3254549.539 2336136.682 3404297.139 1803612.055 3062340.45 4582048.991 2096332.647 4623204.063 5904769.44 6880155.623 4645928.579 4976163.225 762926.3351 3111304.709 2963324.584 1940725.093 3983161.997 1826175.068 604178.7951 2908175.231 6426619.93 2555588.113 3784494.379 3911207.781 621456.9748 1046731.203 1447863.098 934434.7616 1475465.758 931544.76 1496110.454 887969.8049 3177025.861 1215119.366 683869.7084 837450.2112 1109794.48 1547866.64 1080482.178 967599.4215 784975.5225 744122.1365 820830.2255 828080.7906 745180.4381 999464.0872 697532.3863 5932138.093 3866084.416 2990453.452 2647791.837 6515010.237 3202201.187 5866904.067 2226139.302 3535509.451 1581457.208 1443007.639 6539153.732 5010721.778 1892492.778 3439995.617 1126047.329 2141853.508 1179426.366 2152084.911 911156.1053 1064403.593 1324311.306 1765963.969 1232202.756 1227294.093 1832207.916 1790049.791 1705659.667 2572704.52 1352070.687 1226541.107 1213504.476 1117283.016 1114192.664 3778149.039 1409164.756 1158141.885 4894787.905 2279955.745 3704513.261 1635196.538 1497147.438 1633831.833 841607.6508 646594.001 595988.0362 1066877.152 1141605.414 492530.8748 1395775.16 873669.0701 1347648.133 2634397.704 2598741.454 1060160.908 1068654.687 3976456.241 904258.1733 1217898.388 2791379.431 1600208.543 1578009.954 5352997.638 1734965.65 8201212.301 1204735.648 1228706.337 2572737.784 1459661.433 3009885.203 6232997.237 7527725.978 5753346.311 1397285.521 4280670.715 3284344.42 3106290.58 5633508.597 2478401.43 2999848.74 3449024.412 2851617.381 2427152.132 2335371.377 1309390.228 728895.5229 731970.5952 765484.8789 1025585.367 - - - - - 354.2849 14.6 4 354.2849_165.9 35906494.6 7151753.886 1208273.854 769376.0747 152780.3041 955667.1155 507257.2532 1060049.526 884637.2142 809623.6096 1131702.794 826554.6551 1190801.717 1359652.83 549088.3264 1358716.116 1321703.229 1163110.278 800171.9202 706008.8111 741037.1117 576787.6421 721592.6412 881697.8829 911524.2795 1121738.197 905941.8082 889327.2603 531418.203 870417.9298 496661.236 520610.5455 894139.3191 904013.0635 906228.1965 736546.6271 1037709.662 1078575.138 913583.6145 961586.0405 1076370.683 460777.4467 882799.4975 978103.9586 771662.9798 779023.1242 568762.6427 954420.206 491122.8783 1526487.485 0 4802372.051 0 0 6838124.512 7659737.691 0 3885100.014 0 4276051.257 3599303.314 3285653.055 3248552.473 11429833.47 9841962.388 0 3324420.689 2757068.082 0 4258329.418 2111652.432 2373522.576 2555089.18 4353960.366 2367865.932 2267685.479 4840900.327 0 3936410.715 4795188.756 3863060.415 0 3826682.138 4150077.59 2917429.882 3247176.372 2505604.539 2320021.278 0 2688313.805 2987238.859 1726078.721 2351183.568 3323044.589 0 0 0 0 0 0 0 2880196.07 5677386.956 0 1987979.789 1760979.147 2571687.943 3240656.366 4927346.875 4363208.923 4578077.223 5309468.566 3796949.426 2991303.232 5394669.687 0 0 1412444.175 1169928.86 1674825.432 2568869.852 2843651.173 1913462.662 1962816.989 2122286.193 8101341.581 1638759.167 4233091.131 3736584.234 4492780.375 5862871.936 2213504.844 1251128.931 0 0 2751644.142 1147689.216 2242364.393 2491945.558 904529.4997 3949401.811 5371250.975 0 0 12188476.17 0 2619359.643 0 3296184.883 1182593.742 1776341.51 2887426.546 3536537.326 0 0 3363060.3 4430424.555 3510774.222 1444337.21 0 4348577.417 1983341.13 7085360.445 1949700.695 3316594.571 2215161.129 2774751.165 2728698.876 2290551.014 5328574.012 0 10389063.58 5379705.421 3877199.232 5422966.824 4443408.302 2183966.05 2674964.326 4616495.189 4685834.603 4377660.025 0 9276517.856 2919614.947 0 4711585.723 0 0 0 0 0 - - - - - 354.2849 165.9 4 354.2849_283.3 12692548.3 5657969.094 1224779.029 1538860.371 2733598.725 1762199.69 1244929.401 1118242.922 1630127.278 1526225.18 1219584.921 1605957.815 1021832.683 1375334.07 1228438.356 2016829.283 1602390.075 1316848.965 1112247.29 962792.6043 1144336.456 891184.6603 1045613.044 1353508.247 1428043.201 1538066.746 1542182.314 1510812.3 2204784.386 3015201.423 2285325.128 2094392.99 1896976.068 1652705.918 1585082.65 1699074.885 1529142.599 1480748.947 1321045.776 1953702.034 1950832.947 1206526.212 1359440.69 1936193.005 974376.3363 1060681.769 1994567.906 1822688.793 1854959.064 1031113.513 1104824.852 0 0 775571.9943 2366564.454 0 5604891.963 3211729.805 2194260.68 5004984.874 1967206.889 1297726.687 2588920.032 8584725.637 3698476.591 0 1502869.366 834345.0861 2086147.519 1068369.85 3395870.601 947788.3782 3266376.974 0 3122833.823 0 2663902.464 4877624.877 6227118.402 2013739.451 0 5203064.144 0 1881408.03 2004193.8 0 1612402.844 870624.0479 1924247.833 2501200.497 620835.0952 663971.4541 1503161.821 3055122.391 0 1310641.094 5373420.74 3422083.816 2407887.892 2790311.402 0 1205331.212 0 4125739.045 1690074.433 0 470841.0383 1513634.915 843019.0741 0 0 1634832.706 1406978.009 2520406.015 2318244.613 3048968.495 5604674.577 2924926.743 0 396404.1116 2031896.503 3045853.597 3935350.658 1333280.442 8581670.026 4327026.058 2379680.511 0 0 5921686.097 1872092.795 5990616.312 0 0 1162197.652 0 0 3385363.463 2527256.856 2463111.146 2534961.854 2552166.368 3010260.097 2746371.188 3663983.705 3435118.204 1669371.47 6267039.519 801085.1055 3156883.541 0 2103885.388 3028071.654 4203781.489 0 991991.5097 5729110.618 4775332.241 2403225.693 5576446.615 2489973.011 3819577.153 2502142.827 2471149.682 0 0 3031987.575 3254042.392 1706388.501 7034487.961 2747771.462 3984277.744 1836930.38 5456751.811 3512470.469 2390555.202 2720203.103 2660554.391 0 1654760.453 1311426.896 0 0 2697743.797 3797984.324 4618203.286 2613726.175 1810009.082 815260.5811 0 2447656.131 - - - - - 354.2849 283.3 4 354.336_259.2 966646.0668 1210475.096 860469.2856 1292366.086 1326720.74 803648.8778 663038.1832 773907.117 933966.8331 825640.2949 623266.8242 951625.0814 1042582.119 552338.4985 1035094.673 139263.9617 1261253.504 1169338.526 729546.7645 963409.3594 856897.9819 842963.9469 615882.7806 1226200.636 996952.3979 981054.9262 1317475.687 827277.9147 764155.5361 530033.4583 938395.1132 1036626.939 1276081.584 754909.264 897534.8528 689958.3116 986992.304 643169.9408 1019864.93 1334418.406 1147955.089 371634.774 848487.7129 666699.2329 590209.3406 1264014.899 195392.0087 291776.2381 1313375.419 1467775.59 1177326.65 1096565.98 1762839.71 792935.09 1234390.898 1097930.932 1133516.142 831076.0352 1491115.557 1379844.316 611397.0504 1154353.749 1017369.403 991741.1971 1511461.868 645741.0683 420597.436 685885.1194 665692.3769 1003548.831 1104539.699 870049.436 897227.376 996867.6498 1025153.033 433865.5346 635995.5332 529244.8971 551641.2901 276841.7022 546277.3051 643482.3266 599520.4354 1235228.971 942027.3411 559467.6829 530496.2335 624260.314 852089.6844 1028717.266 896376.5048 614467.1787 509918.0082 755199.916 578817.3574 494211.536 707777.4196 1504186.812 880146.4326 794623.4718 952073.0867 507012.4382 980303.7728 507749.981 841789.759 1049282.923 681535.3474 692058.3366 770790.9241 1258870.459 790861.9589 844886.1942 519274.5881 1084408.012 1508518.265 867754.0235 918359.9544 771968.5919 595281.9569 1010857.785 1028978.933 1185848.383 1192851.261 630788.9321 697580.7943 783499.8676 1048074.135 659417.9535 635296.8793 569011.3832 663042.9833 1246828.817 976699.1933 505629.8232 1076516.437 816231.3877 1377365.453 569526.6407 844062.4046 919614.0885 614394.0527 457074.2524 433841.8751 462906.5759 747586.5547 914997.9132 1031699.794 702826.5898 670155.1299 845290.0201 715114.2761 424211.4053 690185.8212 732991.6404 1151405.249 672254.096 967294.7324 898813.1273 705670.2481 933277.9709 1226264.502 1691166.225 956272.6536 1075053.973 854461.4515 945028.3809 1283908.75 558226.9853 804014.4881 653193.4573 841524.0727 892491.4236 1077003.578 645164.3975 632745.2949 1075238.166 982820.3258 1382266.712 621611.3275 814822.8176 849343.0776 573766.8287 565151.9372 374246.3015 1160056.029 512602.3132 770572.4749 1053627.313 647720.9455 520597.0676 1392553.599 C16533 1316-Docosadienoic acid;(13Z16Z)-Docosa-1316-dienoic acid M+NH4 Unique NA 354.336 259.2 4 354.3363_13.8 496710.7283 182345.9768 73817.8123 0 1975810.345 1661441.368 58104.63342 3037.028329 73476.61439 104193.6983 0 136006.4419 57278.81007 86386.85305 96006.23965 66898.43142 0 51525.74622 114614.3777 68667.09714 0 122041.3888 137800.6945 88551.99849 1624900.211 1658697.935 53953.33353 0 4747.595338 0 0 34307.51721 0 0 414204.6847 0 55431.8578 13502186.91 0 82686.8452 35039.56101 4426295.826 11634.22967 1239903.854 2329502.88 2152196.165 12294.79445 0 0 301410.2218 379820.5162 380726.1735 535489.9638 600623.7444 14645171.48 370249.3707 365741.7068 466293.8939 312598.1333 389249.2909 415909.1587 356118.8805 374352.0356 292601.6174 397419.0901 356131.3038 375444.7876 323314.9539 368694.4727 339314.8998 333538.5702 310373.6203 513916.6848 486848.5879 317180.3369 305276.5958 273715.7429 2465049.89 299487.843 233029.4919 293553.2408 285009.2524 337496.6281 338366.0094 343247.8626 326536.5596 313243.8955 299972.1026 1024346.885 315328.2739 323694.8579 278640.3322 405063.136 393685.3967 311988.647 250315.7445 279620.2808 27922.36264 880921.415 561412.068 1082087.69 556186.2283 457777.6073 708313.9758 215622.4762 929405.4917 937915.6712 1485857.024 758223.7839 759594.2544 640047.4159 807650.98 828237.5095 1222370.263 665511.6413 631053.7035 1018852.636 957877.7524 751467.2171 658345.2228 685644.1102 524864.3469 947074.2453 799063.4353 774319.4437 1117806.498 639853.0817 739536.3876 698518.0593 678392.9584 682661.8634 747411.0667 962444.1452 536426.7705 741848.1355 734676.1909 744620.3909 601378.5971 596821.4144 749639.9232 539475.3304 645509.9564 438110.251 578454.5313 0 363139.1073 258324.9757 348016.4096 222982.375 145375.2257 242894.6241 467813.4443 381892.7563 405867.5195 613923.094 539992.9647 588312.0993 0 0 684503.4497 356058.3022 469792.8079 371787.3057 649610.9449 645470.5908 364276.5265 523008.9875 466749.6291 249435.8435 95717.45252 191640.3338 451116.4695 454193.5379 317577.7376 9660110.214 529467.0715 574731.9073 674031.5679 196223.3706 530399.0351 536183.0341 336395.9887 509695.1464 145031.0346 454813.0819 53029.28424 343538.2187 382074.9128 194625.2649 204652.3458 5967491.521 C16533 1316-Docosadienoic acid;(13Z16Z)-Docosa-1316-dienoic acid M+NH4 Unique NA 354.3363 13.8 4 354.3459_12.3 166513.6066 201131.7917 164887.6952 169405.9909 180854.12 146115.0305 186105.3982 131807.514 176381.6672 190869.0289 171432.3979 194850.3078 56825.41734 130952.3678 91120.18332 101574.8818 44342.67465 130184.8771 108096.4111 144681.3067 118705.7663 160804.6551 137811.6736 57292.41032 225799.0464 102728.2587 161383.7365 259744.4492 32634.22346 90297.78197 59651.80801 62194.0735 72032.15984 81415.84739 225982.9217 101343.9041 94147.32556 43096.47842 53475.61166 137642.4075 49030.61423 174699.5856 140745.6187 133412.0153 48637.42326 120370.216 86906.91919 100458.5317 143418.3602 94032.35724 181259.1079 187285.4226 197978.806 143568.5989 95552.00212 74747.71777 205832.2269 150416.7329 180292.3888 143269.0674 181446.9008 185772.6262 73822.45013 143797.8433 140940.5793 161074.7925 160588.5494 132521.9774 152008.1068 59736.89928 81627.57111 119798.1956 131432.7063 107023.9512 106136.1701 50006.99091 103019.7446 156186.7697 196315.7032 43742.06027 146605.0051 140047.3914 190564.7701 97905.36108 96685.60817 247279.4955 123796.8152 97347.02856 114982.9831 63521.95403 109538.43 118917.9838 67112.00691 59989.21223 98704.47224 71825.57332 61767.29766 52750.89137 178420.4283 57314.67838 60297.24926 47567.75562 85805.1119 86316.93483 45383.22186 123109.535 185627.0045 214928.7693 174808.7336 52342.48874 152963.005 158272.8257 171210.333 142819.2142 80699.00374 132067.8047 110068.412 175294.3593 98649.95142 158039.0059 131092.2523 97334.22633 53079.7249 103461.2433 107153.4846 122227.0413 161586.9672 58088.86432 173078.1543 224695.2422 109499.5026 109529.6099 197967.0592 168262.9524 172522.539 102229.5839 126597.2818 151022.8481 213417.5427 176699.6241 65758.77915 74476.19101 136551.0451 130890.4947 42585.2044 49175.31676 45914.75733 56989.12056 77092.21076 79732.76639 51057.06801 114346.7884 66522.46289 217141.9972 55346.92573 132818.9718 189457.1343 201612.2189 63353.87974 121034.7188 96326.96118 166841.8372 54349.40108 229440.8993 202288.2446 77165.37372 166667.5003 96206.13778 79433.00731 84669.38465 185245.0383 209377.108 102075.8973 101170.767 171779.2916 100516.4811 174876.8021 248941.5448 130266.2117 140887.8008 191583.4588 194866.5943 141859.4048 191080.0977 119104.471 69011.25765 71836.60201 53864.01712 62279.42946 128876.9517 89855.17504 - - - - - 354.3459 12.3 4 354.346_253.7 639571.5047 928218.2953 596005.138 1305426.225 776894.6595 319297.0072 890441.8882 359573.358 647345.5429 557930.1708 1010417.176 525930.3759 782730.047 701180.2716 546985.3066 582938.2722 709027.8375 368524.0745 537010.8215 675641.7868 523306.0906 722597.4553 528915.275 790737.3134 472656.9403 257185.9568 540594.9484 219271.8608 691324.2739 389906.1334 637674.5354 572557.2769 339619.7045 452770.9605 561662.9923 202323.4787 199703.8767 714662.0775 635538.0155 450528.598 504138.0601 629976.6008 376260.178 541893.3924 274950.4033 427698.9321 573892.4848 535118.0672 539989.8665 1063618.847 621396.696 730940.9439 332996.288 766822.1167 291730.2889 528588.6427 258020.3948 1084395.727 758845.3866 842470.9411 531430.7873 853304.2727 845679.6698 878749.3326 685081.1137 495885.908 794608.4953 418732.8845 798997.8653 478925.9768 578084.0223 427683.0414 454834.3519 216292.8096 394829.5426 273718.4509 447440.0257 455593.3356 381543.024 445966.4612 418353.5647 397904.0292 406884.4766 670659.3895 554025.4415 725522.557 533933.3685 324482.934 403457.5186 649407.1555 328982.1072 320755.4804 468711.1912 462187.7171 301189.5328 582072.7315 828179.3284 787065.9317 601540.7508 602698.1676 571107.2091 445350.2533 658189.8506 378626.8801 677762.1288 850485.6317 842577.5778 490871.9147 275024.0983 467665.463 544778.083 671306.5022 544121.5185 304711.9069 609185.7353 866587.8775 592524.966 536431.7279 582748.8085 804079.8262 611662.492 317726.5248 466140.7249 437697.2836 397271.9827 336461.6831 424219.9651 594968.4509 500870.7719 647750.0305 528138.6078 898146.8951 419865.3451 569988.8312 475459.0617 229824.5084 329343.2812 562371.7951 592241.0462 732225.9334 572681.1895 413836.4854 425530.8761 494406.2727 416448.9913 487217.5974 728547.8918 511264.9486 554245.6386 549206.5303 801673.9621 469529.414 476796.155 532744.0067 542396.3976 312294.5621 413780.6231 758620.9331 367894.3141 281900.869 457658.6252 608166.4574 396544.9436 832338.5419 604379.687 576835.6912 340385.2052 489694.569 449903.9803 615832.6023 685674.4279 620475.3849 619628.3509 394953.4843 780380.6256 775192.7349 548415.418 777449.0979 528265.6544 439920.1637 394695.4236 153872.0157 577545.4862 498143.361 687151.9917 579994.7535 389503.9416 706631.2081 757382.4473 722305.6977 354481.0615 - - - - - 354.346 253.7 4 354.7477_50.6 0 622326.6513 578885.6631 205631.6988 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196435.0472 186108.0068 63579.3507 202034.5408 168351.2226 735314.6396 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368137.5286 242797.9407 86946.19165 175559.2813 433074.7604 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 411442.1717 114258.6561 774622.8041 566702.996 0 295996.987 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 425877.4106 524060.5669 0 - - - - - 354.7477 50.6 4 354.7507_53.1 1521562.081 17281119.97 7064795.858 8909934.114 1009519.365 2326234.711 1017237.779 5598049.936 644369.529 1921341.444 2656825.569 2022233.761 2754542.342 5141372.068 3249361.095 8311067.421 2400428.889 7034642.303 5149095.794 2261538.944 2676703.177 3638628.961 1458386.69 2510746.246 1491425.956 1832830.594 1155516.187 1922387.232 1768389.468 2100444.097 1903284.503 1282418.414 1055971.443 5711322.059 2788967.36 2512746.855 0 3884684.623 4811653.862 7183390.212 4626696.789 1344201.91 6750346.655 1153290.318 4736060.984 1144036.754 11608632.27 10296658 13499742.37 13327918.54 8804579.861 7019749.734 935094.7845 731085.6615 2055508.995 1648753.834 1786104.42 2009101.655 2205538.236 2289471.953 1780991.276 1651340.806 1643461.103 1680523.048 5659709.765 1371308.245 1682232.642 8571628.707 4164230.358 1634754.807 3647370.228 2849492.441 6368729.417 1039903.509 6902289.414 4797522.486 4943635.248 1701382.417 1285990.547 5950598.048 1469639.876 2094544.291 1459770.831 2174820.365 2021681.556 5162218.008 3040402.583 1351960.256 8149821.596 3588869.736 2871093.18 5904036.073 5829917.105 7031717.069 8177137.5 12821192.62 11045613.17 9784279.672 8165274.458 10096532.69 408329.9852 704166.5498 4649235.777 1032320.505 5687281.4 7037626.051 7915520.693 7058367.44 591440.7517 0 695927.1246 951663.1577 6454996.359 2776806.359 1822414.181 3841595.017 2940738.069 4506967.477 3759363.364 8257048.687 516318.3698 938581.2288 3099270.943 5047365.054 3984721.371 5261799.028 1892752.828 6135759.795 4311260.056 2494354.547 4159678.581 8692373.308 4265985.836 4925468.513 2998677.322 1931537.603 790675.2359 1000742.055 4178411.752 1290546.721 1733515.36 782970.4005 9302980.65 8356006.239 10946801.98 10702580.88 11227747.31 11750083.75 372599.9533 610903.9927 3358286.461 3027213.713 2963494.896 1844811.718 7038762.928 2486927.753 1700726.565 8417498.911 3063408.429 2435072.883 2135689.88 4651222.637 0 0 0 8084239.31 1678035.767 947948.6354 3166189.838 1498945.235 2706876.978 5911509.276 1296100.082 3505111.778 6488932.491 0 4192402.361 3328455.406 0 4165769.375 4567649.605 1338145.577 4158528.469 1627346.723 1045970.663 685224.8514 829213.0785 8449034.046 9620938.2 10366981.17 2992729.844 - - - - - 354.7507 53.1 4 354.7584_54.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6844182.803 6182657.712 2253438.497 3153112.986 2592216.928 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4726777.906 11840693.55 3319640.583 1963861.834 8324217.343 7794174.919 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7139058.736 8127770.37 1993729.408 4955088.474 8660127.991 8426442.973 1665910.014 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1390810.023 0 0 0 0 0 0 6101429.429 0 0 605744.3104 0 0 0 0 0 0 0 0 8119086.592 8712325.593 6709049.782 0 - - - - - 354.7584 54.3 4 354.8205_70.8 1094885.542 0 0 0 0 0 1109644.043 1108639.004 1002324.156 1205665.92 813109.9206 696192.0941 0 572062.6641 0 688801.2963 694007.8784 0 735328.4447 682381.3171 0 1078327.68 0 0 0 0 0 0 0 0 0 1006469.564 0 0 0 0 0 0 0 0 798071.0807 0 602007.3389 0 0 0 0 0 0 0 0 0 0 0 817904.9774 0 600715.0776 859035.3358 0 0 0 772593.5224 733550.5152 0 829920.3549 0 794743.3339 0 0 0 0 0 0 0 1202603.466 0 0 0 92536.50552 0 0 0 0 0 0 0 0 0 0 480558.2331 0 200921.9785 0 0 0 0 0 0 0 0 0 0 0 606527.2437 220007.8736 494006.5243 0 0 548260.1358 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254177.5236 367267.6761 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397884.5073 0 0 646422.7605 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 485691.0962 0 0 0 0 0 0 C18107;C18108;C18109;C18110 123478-Hexachlorodibenzofuran;123478-HxCDF;PCDF 118;123789-Hexachlorodibenzofuran;123789-HxCDF;PCDF 124;123678-Hexachlorodibenzofuran;123678-HxCDF;PCDF 121;234678-Hexachlorodibenzofuran;234678-HxCDF;PCDF 130 M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O Multiple NA;NA;NA;NA 354.8205 70.8 4;4;4;4 354.8841_71.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 560114.9315 0 478115.4639 489349.2668 0 0 0 0 340343.9769 667595.3207 0 0 575028.4822 322236.0536 389562.7656 492078.9271 596625.379 710191.934 485095.0474 703736.9035 323644.6135 378128.3683 430775.5735 763771.6325 524285.5437 815265.3939 629012.7454 497317.2973 0 0 0 577607.3643 0 0 0 0 0 0 227010.4761 0 0 0 0 160385.7872 370935.9687 683187.9468 172188.0668 473494.8238 0 933622.5642 503514.0924 554159.9105 0 143502.0841 647906.288 1382477.167 602154.8797 1844185.68 324172.8415 417751.7078 690864.4327 0 756271.4909 522981.9726 509910.0553 671400.4832 583349.485 727563.2842 362874.8724 731712.9648 275751.5352 1086874.709 665528.5219 689571.815 523130.7371 695030.7435 595978.7375 618911.1354 367842.1526 360334.085 0 0 0 0 0 0 0 0 0 660156.9849 265262.2166 0 194761.2333 779825.3679 777645.2821 665497.131 863173.7053 0 395245.5853 0 1097174.455 0 466963.5159 402184.1858 386952.4918 707592.514 398400.8808 405581.2188 600788.321 576158.4019 521063.189 356468.7739 973577.5971 0 0 491246.2349 335029.0926 701014.4553 948990.8795 961731.5006 813225.1849 1043375.921 740555.8691 490752.9123 1000123.628 860091.7888 488291.6992 447280.1648 0 0 0 0 0 0 0 302981.2743 0 0 155050.5147 681878.8465 538451.8621 441794.2366 0 0 628305.8308 860448.146 922687.886 796384.6378 0 0 0 430253.7906 304502.4723 550493.8095 765343.0188 0 0 0 19535.56799 0 0 563105.0759 0 583569.257 0 574723.7728 462929.9845 852802.5092 581949.9846 334043.7603 1036142.681 954520.3611 680997.5672 0 0 0 0 - - - - - 354.8841 71.6 4 354.8901_69.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231663.9045 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 504104.9419 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486718.6133 189419.2322 0 0 0 0 677333.0601 120953.5949 0 0 0 0 0 548903.5453 0 348253.3311 0 0 489130.4793 0 0 571341.8529 0 0 0 0 0 0 0 0 0 0 0 0 0 C07967;C18451 Bithionol;Tetradifon M+H;M+H Multiple NA;NA 354.8901 69.1 3;3 354.8943_64.7 41966040.26 32053857.03 32063027.09 30888822.73 60829749.88 57096009.94 51784972.49 54838723.3 56326629.54 63438980.56 61123242.11 61110539.82 51267641.47 59115335.39 51795511.34 66358026.94 55028244.05 50958875.76 62242396.89 55558102.57 52983038.47 71936705.73 40267527.5 58578268.4 56907924.85 56473052.19 52649137.22 55748018.31 63314256.7 62667439.83 61086394.56 57263192.74 57648088.22 63915772.86 61916116.51 54494628.43 52849167.26 59672770.64 51714804.32 56375973.8 61912251.8 66590880.28 66769632.03 67595474.97 57749128.05 55829552.32 31135574.53 29198708.38 27427596.53 30893651.56 31180725.98 32983356.94 46886012.78 49479628.06 63793941.62 57066613.18 56455378.99 58409675.04 58003211.1 56367724.59 62249287.34 60673816.99 73522335.47 56849792.58 59903523.96 54724011.66 55011903.13 58204461.96 56290464.29 56669331.01 56996978.94 60791241.73 41059954.81 42922412.46 57694182.97 64565322.48 58641666.83 50482858.07 57899681.71 60306919.32 60583499.46 62436513.27 63658223.75 61598215.75 60468355.65 57861079.5 62289857.94 60104027.09 57630532.35 62843897.71 55670024.02 56209764.46 50233726.68 48749615.61 28740514.8 29154430.21 25450130.33 28495737.63 32562074.98 32532162.61 40966379.38 41221984.94 63591287.56 57152888.3 56913395.35 59381183.51 59680458.17 63329248.33 64399982.06 51125203.86 60210197.14 56836924.98 68949062.45 60516319.46 52209243.89 58557784.92 57657382.95 60716793.32 61356742.26 61008641.16 40896719.88 43569574.29 56870749.95 55992805.42 57455652.55 59131798.19 59756099.18 57950057.73 67201996.61 57830390.55 64271925.44 55362183.2 59619061.1 55088164.31 64685646.44 58020747.87 56656383.33 56641892.67 61466961.61 58145853.13 47843521.17 48107042.85 29241758.39 31506268.11 27767544.43 31476372.85 36658750.56 36247661.13 46244837.35 43669234.7 63019647.9 52987334.99 49899176.36 52315855.08 55989462.5 58585868.8 57801285.38 62222721.88 55140823.64 56574678.42 66472225.19 68840971.01 62491261.65 61792367.87 59658520.43 55365735.95 59765376.3 45480171.13 41615936.77 64452454.27 60469534.8 59543003.86 46218384.69 56050089.06 66622252.34 65953438.49 63354936.65 56945024.95 48063276.19 56470016.8 58418538.12 55768213.23 62369006.77 58433382.58 62368882.83 50056682.61 49168108.39 36452882.73 35872801.53 30541578.59 45538290.38 C07967;C18451 Bithionol;Tetradifon M+H;M+H Multiple NA;NA 354.8943 64.7 3;3 354.9018_65.7 3834336.498 0 520605.0182 0 0 1722937.788 2131632.746 2383970.94 1307971.49 2323391.51 2560351.563 1886998.812 2461269.351 872550.8427 4256294.153 0 1979099.157 941808.9549 0 1363822.143 0 2912407.502 1087491.203 0 0 2341052.164 0 0 3421254.972 3904523.469 0 1812248.71 0 1947654.183 1496159.582 2754459.289 3333934.665 2798085.269 1986474.495 2380612.43 3091053.078 0 2756706.681 3251008.044 0 2029160.225 0 0 0 0 1116047.998 1255875.998 1630546.114 1581048.645 2013979.39 1985457.987 1853705.837 1945390.258 1819785.268 2081285.116 2224384.672 1800601.072 2146345.916 1793995.768 1744120.25 11714589.5 2054798.128 1772026.711 2055892.134 1616334.411 2027301.377 2084926.146 1483357.655 1531179.722 1997633.011 2113906.448 1801529.327 1782385.367 1868586.381 1773739.24 1808414.587 2168848.501 1725847.913 1766889.504 1701380.925 1909131.477 1894033.545 1984001.198 1703182.783 1790149.129 1924986.731 1845902.499 1533408.251 1597260.087 1488796.773 1180625.024 1627982.787 5952093.508 598344.2401 1894400.073 0 948913.6186 3574245.63 1765830.484 2624223.2 2599601.645 3282916.074 2800731.207 4358917.031 2089985.905 0 0 4044904.906 1796423.66 2108587.875 3571974.139 3375628.45 2234181.085 0 2933160.983 0 474983.7195 2403880.548 2172687.556 2175959.795 1478792.778 4859922.126 0 3715954.296 1775917.194 3274384.647 1373408.558 2657667.73 1581410.253 1680828.241 2380928.526 2602314.5 2531429.988 2719854.293 1586687.225 2340812.335 384234.0407 532897.8326 0 0 0 0 0 898110.0223 264855.9553 2139358.149 1870285.685 1869498.177 2351037.495 0 3410987.202 0 0 2286448.304 2249218.434 2368613.581 2129636.795 0 0 0 0 0 1231873.824 673531.7413 0 2555529.244 0 1181181.727 1437053.901 0 3273449.709 0 0 0 2326299.243 3031502.604 2602575.41 2302472.262 2021944.91 1811373.5 0 1119408.575 0 354892.9182 7527891.177 2476313.942 - - - - - 354.9018 65.7 4 354.9124_60.3 0 0 2589837.947 2084954.388 0 0 3015691.902 0 0 0 0 0 0 0 0 0 0 5852743.576 0 0 0 0 2988428.494 0 0 0 10961975.55 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2590667.793 2739445.84 1290845.568 1046523.288 349913.9004 478577.7987 3194422.12 2383801.858 0 0 4774061.908 0 6722542.393 7845423.342 0 4018216.488 0 0 0 0 0 0 4075119.258 0 610371.5429 1837267.346 3289675.183 3337062.739 0 0 0 0 3321031.402 3994936.871 3117184.555 0 0 0 0 0 0 0 6036249.247 3989797.474 3679163.914 12426225.82 0 0 436235.0643 550696.9137 1013248.284 1681174.275 2391077.675 2368159.287 3240572.377 5135689.676 0 0 0 2678403.372 0 0 0 0 0 0 0 0 9435555.124 0 0 2345553.14 0 3782626.87 6754974.432 2962906.326 0 0 0 754639.8176 0 0 0 0 0 1458050.629 0 0 0 0 0 0 0 0 0 0 2287354.723 2222707.424 1497988.795 2193952.26 3085745.122 2926201.765 2928031.385 0 0 3982185.414 2931100.27 0 0 0 0 0 2750079.597 0 0 0 0 0 0 0 0 4900134.787 3038788.565 0 0 0 3297790.795 0 0 0 0 0 0 2964427.947 0 0 0 0 0 0 2463277.036 2892113.865 2805947.725 2077522.264 0 - - - - - 354.9124 60.3 4 354.9283_71.5 0 0 0 0 0 0 0 0 15023050.93 0 0 0 0 0 0 49638834.23 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2135275.021 2786093.187 2645822.599 0 0 0 0 2560957.444 2147623.624 0 1985081.058 0 0 0 0 0 2397443.027 0 0 2276656.736 2158799.78 2858590.963 2695133.351 0 0 0 0 0 0 2142940.966 0 0 45331166.96 0 0 0 0 2303775.13 2099555.433 2396309.796 0 3397202.642 0 0 0 0 0 0 0 1037048.57 1059408.674 0 0 0 0 0 842673.445 0 7218446.121 0 0 0 0 652354.8057 0 0 0 0 0 1148251.923 1079008.686 0 0 0 0 2177321.802 0 0 0 0 1423598.673 0 0 0 1019638.901 0 0 0 1290533.322 560670.8159 0 0 0 0 0 0 0 1622353.601 0 0 1202447.977 1191535.376 1381006.967 0 0 0 0 1616244.291 0 0 0 0 0 0 0 0 0 1748781.847 0 2822703.348 0 1394792.895 1340028.182 0 0 0 0 0 2506856.679 1546606.092 1748804.19 0 1696628.14 0 0 0 0 0 0 0 C19018 Trichloronat M+Na Unique NA 354.9283 71.5 4 354.9319_11.8 543675.9226 172436.3197 224982.2351 205675.2979 188016.546 220002.8141 265216.727 279962.4214 264257.1268 284041.4317 280211.3417 245839.4516 281740.9453 287683.6151 239329.6162 220754.2374 250549.0737 245546.5445 283758.8625 250687.9259 291888.7073 255443.9672 205507.8644 246953.5122 257382.8299 202717.24 246670.7402 236183.2465 253278.0762 261677.5172 224831.9301 239961.2415 245977.6956 237209.9417 254267.4738 227006.0307 226797.043 226183.661 233799.2461 250573.6009 250261.4369 237844.4048 217295.5009 234830.4007 219220.377 220979.036 205192.4572 203336.9058 157180.8252 145034.5956 184117.7633 191247.6182 218055.4907 212162.0532 339950.3847 215778.2731 241413.2726 213125.6032 289783.4844 224820.4841 228735.5291 256378.2014 322117.2332 529008.454 287166.117 282560.1817 357886.121 347283.748 315236.9876 319854.9673 299260.7465 227475.4383 232387.8822 208845.2814 214337.9319 205917.6675 231929.7806 234272.2039 180625.3097 197114.475 289367.3304 235034.7375 301179.9555 264015.5814 271944.103 277102.003 276339.0541 210094.1585 220502.1602 207040.7017 202113.7215 214292.6617 203605.1474 178593.1329 227527.3537 152924.0769 106118.3879 250039.8281 113021.5676 173716.3565 206029.087 177110.572 259117.5996 353188.0049 192553.7509 224245.4201 273284.8142 414377.888 353591.914 270019.0726 304993.4044 286239.3614 285469.7719 236527.5166 265559.4646 204587.6735 286017.1957 227099.4189 232460.8504 251835.3279 188871.8794 157152.0086 186177.0629 278020.1709 237831.0557 328432.668 300230.4729 0 274951.2136 260308.9592 242887.9103 210202.2924 365342.5675 243990.2783 258029.9591 253937.9115 172275.5697 263463.148 177553.0233 313027.7179 282588.1983 205061.4599 186179.5697 143260.5427 109297.7071 176028.2063 154525.1255 127414.2493 111046.0961 217657.5646 220560.7385 226670.7928 229895.9611 294436.5537 313824.7915 302988.0173 199747.6922 305906.2133 313650.4051 310346.861 235436.4839 209621.4225 0 0 197954.8435 258113.2438 290893.31 298229.9472 218431.5266 131508.7368 235649.4051 283408.0852 232838.976 326443.3111 264131.8596 239851.0064 370900.0799 325143.5775 144426.0645 277129.196 295554.7165 226410.193 280906.9143 314970.3859 227779.1587 239894.1131 232904.2893 195377.2561 161012.0374 180999.1976 192570.7459 C18404 Profenofos M+H-H2O Unique NA 354.9319 11.8 4 354.9406_43.7 2642965.026 4736451.673 2828640.219 2488643.075 0 0 0 0 0 0 1098621.978 0 1421424.014 0 0 0 0 0 0 0 0 0 0 0 0 0 432915.056 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2742355.001 2611181.609 5082436.314 3497083.258 3391587.706 2998738.176 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1681575.661 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5115470.262 0 0 0 0 0 0 0 0 2961190.58 3025840.99 3375892.85 3388014.763 2940129.562 2944004.211 748187.5539 309588.8931 0 0 1582410.249 0 0 0 0 0 0 0 0 0 0 0 1976562.469 0 0 1247110.725 0 0 0 2308915.675 0 0 0 0 0 5960502.187 506458.2391 0 3860747.84 756211.6423 0 0 0 803399.6991 0 0 0 0 2683786.78 2858646.123 3540681.984 3710859.78 2903933.595 2986603.155 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201756.9705 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3148171.315 3190296.702 3819150.577 3522515.425 C00119;C02884;C17086 5-Phospho-alpha-D-ribose 1-diphosphate;5-Phosphoribosyl diphosphate;5-Phosphoribosyl 1-pyrophosphate;PRPP;Ribose triphosphate;D-Ribose 5-triphosphate;Tyrindoxyl sulfate M+H-2H2O;M+H-2H2O;M+NH4 Multiple InChIKey=PQGCEDQWHSBAJP-TXICZTDVSA-N;NA;NA 354.9406 43.7 4;4;4 354.9971_70.7 105529.6317 0 1276187.92 990329.9789 3410170.087 3159418.133 502592.6975 805241.2379 952516.0781 1328870.466 1234892.585 973215.6639 1257095.186 1300312.952 676492.3309 1358598.188 1570747.888 570589.6264 860775.014 674012.1896 1277693.087 2126197.143 1381186.471 0 3122986.422 3362524.147 872663.4707 882249.3151 1223790.807 989622.9736 912032.7834 1069336.812 1101599.704 915795.1047 1266151.793 1166464.754 955748.6837 1147216.982 744422.507 1097572.046 1038622.393 2040638.966 1606862.105 1684988.71 3725775.847 3245043.781 704127.6274 709303.122 0 0 642527.6775 585344.9905 1487484.91 1359757.098 1219741.467 734131.5887 1287052.78 1334391.819 1056447.262 826913.5944 542107.4243 909013.8955 2559320.254 1223801.992 1362169.73 785158.4685 432838.4576 1496740.893 844986.1966 973192.1072 817053.3465 1117764.624 1251848.834 1058162.112 2018157.045 1364666.472 1094720.119 577405.4407 1810615.399 825969.5693 910528.9838 1201655.031 1849692.836 1606356.814 1284997.063 0 2394688.588 839196.9876 1308766.463 2252432.419 1135334.779 1762500.555 3773767.023 3828353.917 552999.1275 540066.6479 0 0 0 0 1067483.441 1189619.845 1366896.725 417935.8958 2026317.4 1130234.834 1084769.435 992921.7472 1495862.097 1389750 1576221.705 869211.6968 3128324.444 1720207.012 897782.588 975641.3966 986825.2145 1636662.142 1360226.301 1370706.16 958415.4334 2268398.802 1325078.112 975531.0823 1095560.74 1769810.479 1338549.797 1861793.366 1532703.483 1004581.199 2362766.274 957378.479 1342045.221 600665.6373 2138789.245 1183361.689 811212.5412 1444387.391 1858606.309 1779354.975 3505172.981 3371257.575 251625.2837 72339.14421 900276.4609 204830.9841 751041.5497 0 513324.5995 427901.8746 1350092.876 135185.249 448723.6362 415535.1759 1332504.486 1929994.129 1345694.455 1504580.87 661649.2454 1279640.783 1934563.146 1861910.372 1986060.467 1611506.268 1208112.469 1543238.385 980459.9141 478450.1857 737775.8424 1994890.105 1682421.027 1677060.507 666976.3821 2440686.577 2114854.877 1819463.285 2044709.267 999505.7184 0 1572743.749 1915869.121 1588582.947 1283242.7 1877733.393 1476650.867 1901679.698 1734993.247 0 0 3549278.244 305640.8294 C14436;C17948 Edifenphos;EDDP;O-Ethyl-SS-diphenyl dithiophosphate;Deamino-alpha-keto-demethylphosphinothricin;4-(Hydroxyphosphinyl)-2-oxobutyric acid M+2Na-H;2M+Na Multiple InChIKey=AWZOLILCOUMRDG-UHFFFAOYSA-N;NA 354.9971 70.7 4;4 355.0251_129 0 3644376.681 2470254.548 4240799.926 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5353373.685 4358180.174 1119463.427 1957630.972 3855192.359 2440316.75 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3417608.783 7520321.265 1301359.551 5668085.732 4237702.92 2038402.821 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2479788.481 2840022.998 3642756.273 3571697.623 2637214.605 4851119.412 0 0 0 0 0 0 0 0 0 0 0 342763.2425 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3149243.473 5191496.284 4356990.491 0 C17135;C19066 Filiforminol;Chlomethoxyfen M+2Na-H;M+ACN+H Multiple NA;NA 355.0251 129 4;4 355.0462_71 4048091.466 6067206.339 4489052.312 4865298.951 0 398825.0732 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 426314.9387 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4784973.105 4933451.002 6925107.355 6691899.454 3350667.49 3529631.404 0 0 0 0 0 0 0 0 0 0 0 0 858851.2527 0 0 0 0 0 0 0 0 0 0 0 0 0 3630917.6 1150183.185 0 0 0 0 0 0 0 0 0 0 0 0 2009696.58 132799.4647 3482771.961 3237049.768 6413924.022 5470274.084 3993711.062 3748966.096 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3514661.139 3206594.548 5604635.606 4863498.046 3987966.967 4010717.188 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 803801.7835 0 3977153.227 3806442.238 5289562.477 5598068.716 C10334 Dothistromin M+H-H2O Unique NA 355.0462 71 2 355.0734_132.9 0 0 0 0 0 475982.2037 0 0 609276.7631 727392.8907 0 0 520311.3068 677046.7809 0 1109986.295 0 0 0 0 0 1057637.02 0 0 0 0 0 0 654744.7047 0 0 0 0 0 0 0 0 0 0 411644.9362 0 0 1226065.715 0 513182.2955 319929.5229 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 505183.8125 0 0 828547.3864 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166448.2243 0 0 0 0 0 0 0 527081.5696 0 0 0 0 0 0 204493.1462 0 60672.25679 0 0 0 0 0 0 0 512895.932 0 0 0 0 1156320.272 565137.0766 619855.396 0 0 0 0 0 0 1270841.595 449431.3704 0 0 0 0 239793.1921 0 0 0 712846.087 0 0 0 805158.3057 0 0 0 0 0 0 0 C04164;C09502;C09528;C10895;C19001;C19545 trans-Cinnamoyl beta-D-glucoside;1-O-trans-Cinnamoyl-beta-D-glucopyranose;Mellitoxin;Hyenanchin;Picrotin;Azafenidin;Isazofos;Vat Yellow 4;CI Vat Yellow 4;Dibenzobdefchrysene-714-dione M+2Na-H;M+2Na-H;M+2Na-H;M+NH4;M+ACN+H;M+Na Multiple NA;NA;NA;NA;NA;NA 355.0734 132.9 4;4;4;4;4;4 355.076_53.1 0 9243553.449 14509742.72 14535920.24 6923004.118 6369650.047 14734521.96 0 0 0 0 17533751.33 2384492.827 0 10423492.8 0 17438427.03 0 0 0 0 0 1823617.505 15704684.69 10444957.13 14328619.15 1331946.252 1936000.417 1785020.236 9770382.617 3900329.19 5256205.341 5778164.661 0 0 1384070.315 10233483.85 913703.4726 0 8601486.905 772765.7682 3446905.65 0 0 3289625.488 5418407.206 17574910.43 14884861.05 0 0 20816616.48 20512368.59 0 0 0 1429194.055 0 0 0 8474019.536 0 2973270.019 2896718.384 4564380.628 0 0 10438604.69 2079684.433 0 5360075.565 0 7928304.051 6744970.462 7904147.698 11552450.41 5174560.549 3098430.248 0 5499791.727 4435043.31 1509439.767 3636085.067 2914691.03 14885128.54 0 5766781.122 3289090.279 3968352.468 1832508.548 8790872.314 6282906.952 6583656.444 6423023.488 10768305.99 29565580.01 26192929.1 7027916.861 0 20181981.39 19602822.22 0 1372855.766 398138.9196 0 1924983.376 0 2103930.641 0 0 11280610.03 1018354.089 0 7264794.29 0 0 0 1839751.907 1498250.772 0 0 11620988.25 16371847.86 0 3466896.771 7351353.284 4341857.363 3709277.374 4420857.79 13792493.61 4085653.854 8129612.681 5764698.362 7678257.342 6833149.407 9910151.493 3692921.218 4895072.404 2198767.168 1378460.724 5673468.497 4709950.614 6382311.934 27941180.26 25424925.06 0 2726078.201 6948849.182 7234633.213 2032321.812 2723580.087 63432021.24 3808827.081 3723526.863 2572843.872 2701647.106 2942335.441 3072785.111 3525393.42 3021277.942 5724058.998 3163327.503 3329295.36 3787627.723 2354438.289 1871528.493 4371614.15 2435157.577 6288335.624 6145360.426 3186236.189 2401310.069 1758392.227 2217969.781 8270727.799 4184832.719 4666043.2 3444502.847 2267163.824 2528220.042 4002664.19 2832908.048 4988862.908 2399931.012 2690711.622 3864295.921 3361184.607 3595955.997 7420682.953 7137670.739 3999206.885 2422481.671 C04164;C09502;C09528;C19001;C19545 trans-Cinnamoyl beta-D-glucoside;1-O-trans-Cinnamoyl-beta-D-glucopyranose;Mellitoxin;Hyenanchin;Picrotin;Isazofos;Vat Yellow 4;CI Vat Yellow 4;Dibenzobdefchrysene-714-dione M+2Na-H;M+2Na-H;M+2Na-H;M+ACN+H;M+Na Multiple NA;NA;NA;NA;NA 355.076 53.1 4;4;4;4;4 355.1096_94.2 1042985.09 373826.3292 0 0 0 0 0 0 596873.3774 0 0 2396090.206 584670.8417 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1704676.293 0 141281.2827 317387.3243 0 254381.3552 722521.1234 193838.8066 0 0 0 2032937.017 0 0 0 0 300844.9214 340576.5044 730585.0026 1449565.964 251361.9788 195714.3489 0 0 0 0 0 0 0 191742.5638 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1123345.4 0 0 0 0 0 0 0 0 235809.5076 258714.2462 1071904.065 1012023.532 340031.1654 274447.7124 0 0 0 0 1051343.375 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145759.2822 0 0 1572872.064 830662.169 0 0 0 0 411152.6119 0 0 0 0 0 0 0 201534.2694 296088.3332 1275204.017 1000719.993 314997.4777 335593.8079 0 0 0 0 0 0 0 0 0 2407353.726 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292444.1973 348528.0425 1177801.71 1492029.124 C11035 Flumioxazin;S-53482 M+H Unique InChIKey=FOUWCSDKDDHKQP-UHFFFAOYSA-N 355.1096 94.2 3 355.1413_76.3 0 0 0 0 1149668.202 1353672.468 289462.158 400309.9112 0 411408.4336 0 0 813312.3393 730949.4285 714776.9407 1128822.826 2007831.816 261506.722 0 0 1012212.903 621045.3202 306114.207 0 941063.0733 1263798.665 0 417536.4588 814272.8024 0 0 659970.5831 0 1168987.148 313757.4508 0 1253071.727 612010.6784 979236.1501 1217022.369 821447.5752 1241670.112 769391.5958 893100.6094 892285.7818 1087225.791 0 0 0 0 623907.0203 0 728830.6784 498456.6664 0 0 1015960.755 0 0 398517.9998 0 342955.5161 0 1230505.935 0 0 0 1144940.141 0 0 0 329444.4286 442058.1528 491417.9188 411333.1 1255340.549 0 714666.4614 742414.2017 1369659.332 0 0 0 575261.9543 869497.7817 2074760.873 0 0 1212984.319 1065980.693 823483.7449 927382.034 803685.0288 1058269.097 628721.5865 302993.0879 159121.9077 17826.82624 435101.9363 0 393027.2353 449910.5651 0 0 1245805.611 650563.6255 0 0 0 0 0 0 603175.596 0 0 0 0 0 817933.4736 0 399770.3049 496743.1407 1145419.926 855383.4255 564516.457 822739.5487 0 0 0 896310.703 980557.7582 1046228.195 0 0 1877284.605 0 0 928623.8531 1184495.342 757523.7829 1129849.269 944776.2549 682198.8379 677220.618 917176.5347 841000.0994 58098.15154 0 423654.0012 543651.2613 712199.396 0 484338.5437 0 364794.1865 457057.7066 1059051.593 0 0 0 956840.2208 613175.7032 0 0 0 0 0 446346.9791 309767.4573 0 1541305.919 1183656.195 0 1351051.626 1696127.704 941541.441 762617.4338 0 1847835.491 1309755.298 1494399.422 1198171.074 939935.2563 0 997120.7965 679980.4134 752342.6349 0 0 0 0 C19583 Fusarenone X;Fusarenon-X M+H Unique NA 355.1413 76.3 3 355.1536_81.6 621396.6643 0 0 0 0 1756989.756 93256.47899 0 0 1152301.652 0 0 640580.7345 0 0 0 0 0 0 0 0 648389.2891 0 0 2244703.408 0 0 0 0 0 0 0 871602.1876 0 0 0 0 585346.5679 0 0 0 0 0 520788.1705 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 737462.4562 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1250609.562 0 0 0 423134.9881 0 0 0 0 0 0 0 0 68443.20047 0 0 0 0 0 0 0 833220.7564 0 0 0 0 0 346331.4197 0 0 0 0 0 0 0 0 0 0 0 0 0 3418845.728 1646596.059 0 0 0 856726.2486 808269.0092 0 0 0 0 0 0 0 0 0 0 917266.7055 0 0 258670.8592 0 0 0 0 0 0 0 0 0 796039.8565 560032.9393 0 0 0 0 1477125.586 1001666.541 0 0 0 1838266.5 0 0 0 0 0 0 0 457679.7123 0 2300216.606 619370.5587 0 0 0 0 0 0 0 1491187.14 864287.1665 0 0 0 0 0 C10206;C10574;C16417;C17499 Cristacarpin;Futoquinol;Xanthohumol;Notopterol M+H;M+H;M+H;M+H Multiple InChIKey=ZHPYEBFYLDGZKF-UHFFFAOYNA-N;NA;InChIKey=ORXQGKIUCDPEAJ-YRNVUSSQSA-N;NA 355.1536 81.6 3;3;3;3 355.1633_97.2 0 0 0 0 863323.2253 877250.7554 0 188319.0845 8523565.996 257672.8608 0 0 283286.0857 0 175938.5179 198328.8109 327603.6329 0 0 107832.6265 298421.2159 510175.7259 368703.7345 0 834575.9456 919450.2998 468463.6732 0 313577.037 0 0 127537.3258 421909.9338 39743.35057 386855.0436 0 0 157035.4369 60977.45733 150153.652 119182.0931 215022.1905 119773.1965 201205.9528 1501280.343 1279786.03 0 0 0 0 1164387.97 2591772.265 273142.4567 476935.8387 0 0 0 0 0 0 0 0 0 0 0 0 0 230699.5305 0 0 0 0 1033706.101 540939.02 499630.6774 0 0 0 0 0 0 0 0 0 756518.8789 0 0 0 88702.43259 359915.4119 0 269906.5186 3153496.699 2876380.719 1720556.638 2127814.109 0 300363.0485 327130.6036 0 453267.3181 423105.0877 308909.6516 309703.3495 334410.8176 363368.5513 0 362373.1419 379489.0099 8695012.593 277645.1165 0 383607.4735 0 315769.3393 0 350256.0207 0 377049.3376 347188.6589 419348.1441 450744.9088 380499.5984 336615.4271 0 314494.0779 355483.0959 949333.3137 0 475162.5836 505399.7477 318357.7031 0 344981.6977 401709.451 368344.957 389790.5138 383162.3614 404535.2293 671848.8326 943777.1078 700417.2535 467260.8801 438092.8833 363137.9781 0 0 0 486902.5468 428652.9682 429956.4395 0 257203.5734 545481.9466 542675.643 305272.7476 0 0 0 0 420461.6565 268651.869 1074093.766 3021230.794 0 0 438214.3931 382418.1417 368367.9864 204120.4398 120898.2039 351471.4293 266656.5639 193291.6884 435088.434 383163.6279 517024.7063 355141.2545 612476.8687 711088.3112 551034.6891 461392.2359 642079.4469 4107517.664 1888579.767 966050.2297 2249558.29 0 146571.7311 751350.7768 0 C17874 Uncaric acid A M+H Unique NA 355.1633 97.2 3 355.2242_14.3 352222.7397 223748.9918 263218.1265 198969.5219 252878.5487 264104.6029 0 1092739.143 303451.3779 383956.1406 0 1239016.413 274303.0519 1492961.944 0 1989249.406 164830.074 173549.5584 214428.5371 0 0 522106.4136 365410.159 0 0 248625.5555 1329477.432 0 206115.4746 147428.6432 511658.5529 2388540.974 250449.0403 316450.3849 0 161672.1823 683824.29 919686.2081 1583582.5 333778.5442 1302143.747 1246324.068 448134.3612 0 170274.5406 174904.3585 0 146682.3932 733498.0097 574197.525 261022.0219 255478.069 332018.639 268501.1872 261309.6978 277227.1295 184576.0283 290808.4532 278400.2865 196524.3762 566497.6358 0 1994018.554 0 258256.7134 894879.6818 615367.4307 0 1380027.678 0 0 282852.7312 222299.5386 388589.0036 0 928418.9637 0 1430717.424 859088.5262 287318.3757 1324515.754 2786757.684 0 701703.134 1073905.406 578630.2378 607122.808 829416.5392 301700.2658 354535.7425 828991.9655 321723.1348 310593.1799 360045.675 287586.728 298972.3797 797562.6244 388391.3691 239494.4318 0 257926.8606 277482.6094 171893.3691 313531.9193 0 0 0 0 254110.7083 697563.2791 817356.2466 0 907458.2096 0 220843.8966 1416730.354 0 0 194624.9207 0 126927.2068 251736.768 226574.2547 770030.2567 1446556.072 234563.2276 943409.5854 0 1059527.813 319994.8589 1279122.357 1333930.685 1811678.162 0 437154.8666 0 0 249324.3382 787333.378 1213592.308 284449.1899 253424.3141 212544.1575 213924.6438 1952006.79 445770.2863 403322.7727 398171.3727 222636.488 503755.9024 404231.8106 456791.5373 408869.7931 463148.1348 497890.2186 1936428.524 347640.3119 773863.5117 384783.067 0 338507.426 2142975.158 273316.7399 474759.7604 435983.4042 373879.8909 513260.2381 183775.3957 446488.1817 0 0 780930.2256 0 319863.5365 325374.4399 1774320.284 2128062.436 1423894.509 406429.9487 1506422.482 255660.7902 0 0 353043.4198 296332.4571 389599.4121 264828.4041 330988.6935 352137.7158 390565.6816 387164.5685 C04518;C05138;C05485;C06390;C07393;C10324;C10353;C10363;C10383;C13803;C14554;C14635;C15011;C15022;C15333;C15355;C15384;C15401;C15405;C18038;C18040 17alpha20alpha-Dihydroxypregn-4-en-3-one;17alpha-Hydroxypregnenolone;21-Hydroxypregnenolone;16-alpha-Hydroxypregnenolone;16alpha-Hydroxypregnenolone;Oxymetholone;Heliotrine;9-Heliotrylheliotridine;Nemorensine;C(16a)-Homo-21-norsenecionan-1116a-dione 1215-epoxy-121520-tetrahydro- (1alpha12R15R)-;Platyphylline;Sarracine;7-Angelyl-9-sarracinylplatynecine;Alphaxalone;Alfaxalone;Deoxycorticosterone acetate;21-Acetoxypregn-4-ene-320-dione;Percotol;16alpha17alpha-Epoxy-20-oxopregn-5-en-3beta-yl acetate;16alpha17alpha-Epoxypregnenolone acetate;11beta17beta-Dihydroxy-6alpha17-dimethylandrost-4-en-3-one;11alpha17beta-Dihydroxy-2alpha17-dimethylandrost-4-en-3-one;3alpha-Hydroxy-5beta-pregn-16-ene-1120-dione 3-acetate;11alpha-Hydroxy-5beta-pregnane-320-dione;12alpha-Hydroxy-5beta-pregnane-320-dione;11beta17beta-Dihydroxy-417-dimethylandrost-4-en-3-one;11beta-Hydroxy-417-dimethyltestosterone;17beta-Carbomethoxyandrost-5-en-3beta-ol;3beta-Hydroxyandrost-5-ene-17beta-carboxylic acid methyl ester;7alpha-Hydroxypregnenolone;3beta7alpha-Dihydroxy-5-pregnen-20-one;5alpha-Dihydrodeoxycorticosterone;5alpha-Pregnan-21-ol-320-dione;Allopregnane-21-ol-320-dione M+Na;M+Na;M+Na;M+Na;M+Na;M+ACN+H;M+NH4;M+NH4;M+NH4;M+Na;M+H-H2O;M+H-H2O;M+Na;M+Na;M+H-H2O;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na Multiple InChIKey=MASCESDECGBIBB-HNXXTFFGSA-N;InChIKey=JERGUCIJOXJXHF-TVWVXWENSA-N;InChIKey=MOIQRAOBRXUWGN-WPWXJNKXSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=UEWNVBNIVGLQPG-XQPUQHEBNA-N;InChIKey=USPYDUPOCUYHQL-WFYKWVHMNA-N 355.2242 14.3 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 355.2323_31.3 0 0 0 0 0 0 623017.7877 1597723.125 0 1454975.627 2598173.016 1520470.154 0 0 1447269.64 0 0 1305402.5 2180405.732 0 0 0 0 4158316.87 0 0 2412039.13 2757751.185 0 0 2140737.387 2769184.578 0 1862596.556 0 0 2146664.079 0 0 0 1703922.883 0 1320814.035 0 0 0 0 0 0 0 0 0 0 0 2008023 642387.3427 0 2648332.456 0 1548090.698 0 1687762.948 2895912.215 1577124.511 0 2847644.706 0 867654.4059 2554038.251 1458257.229 2829984.923 2709656.968 0 0 1941442 2293380.82 2563972.278 1435748.839 1352719.384 0 0 2618256.624 2822582.392 0 2291863.198 0 1373366.257 2111813.667 1479064.176 1613273.251 1676513.81 0 0 0 0 0 0 0 0 0 0 0 1802476.108 1569120.028 0 1400121.086 2219729.034 3931758.584 3576074.14 0 0 1720295.148 1275004.705 2211448.205 2682366.302 1248061.16 1656812.773 3248275.918 0 2026090.391 0 0 1663635.028 0 0 0 1554803.386 0 2422128.056 0 0 0 2545560.914 3312685.347 2100950.257 1421840.767 0 1965083.402 1858689.201 1782633.332 0 0 0 0 0 0 0 0 0 0 1995403.802 1882862.688 979415.0415 1403862.673 1655488.428 0 0 0 2515882.902 1540606.633 2917544.367 2479561.435 0 0 0 2218089.262 2925381.033 0 0 2442335.487 2002078.649 1443317.443 2412381.951 0 3738069.788 2409231.76 0 2850478.911 2300996.15 1533918.307 1280936.296 1653826.495 3437731.579 0 928607.9345 0 0 0 0 0 0 C06976;C17711;C17990 Edrophonium;Sannamycin B;Istamycin A0;Istamycin B0 2M+Na;M+Na;M+Na Multiple InChIKey=VWLHWLSRQJQWRG-UHFFFAOYSA-O;NA;NA 355.2323 31.3 4;4;4 355.284_26.1 79619631.33 59111945.26 38371570.72 39859382.17 51662375.16 50989204.1 117550394.8 121420982.3 114385349.7 122731424.3 112053511.1 110635778 109531447.4 106371192.8 141242523.2 124475736.4 126333607.9 125906397.1 116926208.8 135440175.4 105305190.9 108057377.1 140383621.9 112768113.3 48598682.97 49837266 120894717.1 99251030.4 121036350.4 64869472.75 128271767.8 133440919 141141062 127135871.5 116304335 59852917.92 126882353.9 111032343.6 143758501.3 128822781.2 93258502.58 91971389.89 84990717.07 77665677.63 48286712.99 49247112.86 38225496.17 37659422.87 64375959.46 62453613.91 34176185.88 31720799.64 47310741.01 50914963.14 100128817.7 132552947 114606358.7 106826455.7 98808369.37 97862749.97 111799605.6 88572050.75 90666517.29 111243674.6 80023484.19 102851531.1 114198052.2 161739829.6 106889760.4 120696966.1 97009821.48 104368390.9 45990381.46 43655437.49 116823371.8 130235530.2 109881486.8 145223577.7 103820893.2 89353451.68 129843537.4 135776053.2 91130697.65 106751691.3 109630277.7 119476095.1 116890219.5 115408229.6 103773775.8 114779708.2 129980940.9 135436339.7 45949516.43 42791017.2 32952974.49 34010441.24 68505226.31 88058676.74 33017004.8 31418343.53 41451747.63 41202560.13 110029655.7 105559358.3 133178536.1 126105796 101057247.7 106952530 88658145.79 143809243.6 94639654.75 99883793.89 95427867.69 74878082.93 104791291.9 106217628.9 120274222.3 92437563.89 95337511.21 120262535.2 44261877.71 43303833.94 114733639.7 122798747.6 118573161 98045378.43 118893011.7 109830266.3 127797797.4 132387796.3 125912646.6 118824472.9 104262639.8 107260157.4 122489732.2 102659325.9 117555781.2 123803152.5 123071137.4 120671061.2 39699967.78 36225492.13 32015556.17 34677608.44 80377357.76 69890241.9 41038720.53 39493241.04 53043769.23 55556118.57 107983504.5 127476803.3 101059222.5 133659133.3 112625386.9 117111094.7 69577731.06 71952430.59 102938263.1 124101428.9 95546059.05 92554639.1 114357012.5 123058588.1 82136732.13 122206081.3 112221906.4 52988913.21 51215171.03 107118116.4 112768095.3 89091534.43 103728072.7 96419843.42 107710076.7 128082737.4 102056931.4 102909988.4 116961737 105149307.8 100659834.5 102131704 112593192.3 163751513.8 127399239.4 44966670.91 49365593.16 39787839.43 41119859.13 77824111.98 141269937.3 C12280 Methyl acetyl ricinoleate M+H Unique NA 355.284 26.1 2 355.8051_54.9 5142833.005 1445055.667 1677780.832 2547103.283 1379924.555 813724.2786 1664102.908 1085958.963 2778895.369 1456264.328 1103035.107 1074710.385 0 0 1319671.009 1416795.594 0 1998391.128 0 0 1607075.979 1846120.741 986702.8971 1125324.865 2431420.171 1873496.114 1545839.457 2241854.184 856745.2633 0 1095800.004 3099063.532 3240883.697 1303191.245 2098652.949 0 600146.6451 1165862.268 499700.4211 2302462.435 3297300.144 1482771.271 1879781.867 3912098.618 757139.6997 2049907.664 0 0 0 0 1514721.65 0 1159790.493 1054397.882 0 0 1892314.291 861442.1358 3749870.016 2491206.457 850647.8312 0 2298566.061 3327675.727 2891022.049 640253.3683 5655226.52 865278.6063 2350928.485 2088393.328 701389.6735 2006649.383 3881921.899 826781.7193 1443089.037 2097225.266 0 478120.7112 774069.2391 0 1406875.223 3033773.76 0 1092629.121 963030.197 2712246.547 1000501.983 2055142.131 740324.8796 0 1441592.411 2117111.586 971810.7187 933707.8048 0 0 485999.5295 0 0 0 358766.9947 392758.3005 2541915.896 0 1419688.623 0 2425934.192 3258799.258 2901307.765 5365350.299 3583745.173 337932.8895 4450653.251 0 0 756431.7346 1575648.489 223067.1035 0 654979.0048 0 0 2480006.25 4300135.982 2227227.69 2442668.633 0 2109638.957 3041166.855 887783.9342 2337953.229 524742.723 5312397.866 0 8219091.44 213495.5899 413811.7989 508901.9225 1414363.859 894881.1468 360364.1354 373854.6486 0 0 0 0 1134381.01 1437694.97 607408.0815 1488643.965 10660545.67 0 0 1242562.902 0 0 0 593296.4201 0 1357386.896 2049306.318 1896562.138 724084.0125 0 0 0 1946335.455 940388.8845 730131.8367 952743.4694 3977178.496 1896672.773 4315318.39 5021644.574 1570326.881 4003079.868 4050472.429 1744138.381 1110032.076 1191090.348 1021414.856 788019.9632 3469004.161 0 2908380.224 759991.8354 918596.3716 0 0 0 0 C18393 Disophenol;26-Diiod-4-nitrophenol M+H-2H2O Unique NA 355.8051 54.9 4 355.8756_69.7 2669460.471 5224691.591 1068467.662 3503437.412 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 707626.7476 870561.755 0 1271982.444 582169.0729 644740.6248 2939471.656 1786219.147 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2079986.078 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 488522.649 474083.5651 1425204.145 693478.1599 635409.5804 738326.8587 1322115.773 1499872.24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1940800.231 3008911.325 0 0 0 0 0 0 0 0 0 0 0 4233083.011 0 0 0 0 0 0 0 0 530826.6187 395046.5924 0 1201563.268 830801.6534 784964.6002 1537912.774 6878649.043 0 1882121.786 947241.5746 1349116.662 0 0 0 0 0 0 0 0 0 0 0 0 0 1298687.373 1556368.071 0 0 0 2285277.875 0 0 0 0 0 0 0 0 0 0 0 0 0 0 840244.9236 815151.1482 664731.0188 0 - - - - - 355.8756 69.7 4 355.8978_65.7 1882911.727 1525468.3 1659608.264 1476260.538 2017591.968 2519253.537 2159341.855 1806392.286 2039379.648 2309508.582 2528702.558 2637927.996 2881279.12 2547936.015 2511750.563 2192409.494 2733465.249 2318927.588 2965301.534 1854158.436 2214822.835 3005154.402 1684037.59 2764557.701 2273211.811 2116536.696 2094786.463 1635494.246 2930659.106 3026893.707 3443114.27 2882901.991 2033308.67 3039387.105 2769412.035 1655377.842 2470606.159 2469337.645 2565310.849 1729960.27 2934696.323 2618580.306 3271621.75 2776975.332 2059616.435 2034177.659 1396394.818 1163929.23 0 0 1438862.06 933974.0698 1737283.529 2079863.544 2500730.745 1932674.443 3364899.009 2430065.466 2520277.771 3756208.228 3330756.355 2025862.008 2847630.157 2858385.62 2381068.224 1962346.51 1738028.035 2157969.933 1626475.336 2034480.274 2543147.44 2352529.101 1649446.062 1492202.581 2640720.721 2538640.141 2265437.719 1863688.84 2391662.628 2302062.191 2154067.792 2774110.017 2231571.392 2746902.003 2195856.433 2983244.286 2581160.261 2625673.494 2314887.348 2419120.521 2261793.351 2152788.394 2154112.004 1990938.925 1244101.371 3066408.064 1301599.637 1656622.444 899383.2442 1470316.255 1538636.076 1639463.008 2544191.799 2488448.957 2601527.945 1806067.84 2211053.234 2406059.054 3370304.885 1778601.469 2679642.634 2103181.499 2731627.117 2513401.406 2482916.412 2974145.113 3004357.864 2603247.241 2615331.31 2564901.082 1306197.715 1230405.753 2492968.787 2342728.764 2639286.147 2231849.09 3557963.819 2576164 2678585.71 2513136.899 2860979.553 2281122.56 3072242.98 2123396.397 2270022.84 1758662.498 2075165.483 2898875.902 3013575.825 2296591.803 1861289.404 1702370.381 1079537.986 1503944.757 0 0 2491074.202 2335219.288 1561458.291 1423645.627 2645465.401 1906003.124 2315766.019 1544638.592 2415277.531 2352911.574 2673746.834 3107068.963 1551232.127 2382135.029 2090583.049 2763160.514 2392333.294 3985457.034 2988743.356 2663041.445 1800973.389 1496303.464 1446060.732 2465153.249 2765311.759 2159087.494 2211863.053 2647199.107 2494038.208 2463596.541 2003669.029 2288590.587 2494980.851 2426547.7 2111006.858 2021875.568 2977323.158 2548719.51 2364460.412 2326432.351 1786335.623 1559748.454 1652756.945 0 3151853.607 C18105;C18106 12378-Pentachlorodibenzofuran;12378-PeCDF;PCDF 94;23478-Pentachlorodibenzofuran;23478-PeCDF;PCDF 114 M+NH4;M+NH4 Multiple NA;NA 355.8978 65.7 4;4 355.9257_71 0 591677.0551 1080028.25 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316826.8156 195024.2873 883760.8044 632927.5583 305567.7953 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324935.848 0 782850.6135 531927.817 330323.9497 801715.8046 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 533286.0453 277000.6675 673902.2774 607077.1769 303570.0046 349528.4428 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312691.6324 877351.6553 714759.0459 0 - - - - - 355.9257 71 4 355.9314_286.3 1169662.156 0 0 0 497394.1007 372459.9471 358905.3864 166724.3432 374508.5862 283502.0971 0 0 0 0 0 0 0 0 482537.326 0 296099.3347 0 0 372625.1456 399920.4667 0 350897.0295 361346.6862 0 0 0 247736.3958 0 473504.3538 0 709685.5864 0 0 0 0 577244.5873 0 0 0 0 203375.0472 0 294344.5626 0 113255.9536 0 0 435926.1025 350917.3325 463637.0439 821062.7057 501181.6065 330553.1407 380734.1378 229718.0154 455495.7466 719063.9122 0 0 306154.1176 752745.0654 538608.5509 920886.9726 467252.2354 477593.5536 309545.8034 695756.2971 493375.333 440273.9043 498297.3049 375578.6502 389819.5078 381754.2243 384039.1742 0 191019.9512 0 196182.79 243710.0294 424054.811 0 423122.938 298455.1393 367802.4068 455550.8019 315307.8374 478475.0634 296549.0071 310008.1425 0 215575.225 0 453392.0892 0 0 393120.1636 576681.9789 496188.1409 478290.3562 486033.546 379382.5207 0 402144.6252 0 0 0 376439.1507 0 139163.5456 184979.601 0 0 351967.0519 158463.0872 0 404071.1096 414483.0657 110424.0179 345102.3814 0 0 404874.0597 0 0 0 338530.6218 799848.9066 0 547632.2978 334409.4353 540802.964 627009.8394 461553.571 186611.2587 681014.4111 531746.5717 512995.1735 0 0 0 0 0 0 434849.926 367606.2225 0 763176.9737 202180.764 1002401.984 509875.3947 0 0 0 310052.5514 149184.6299 314678.9843 0 0 0 0 0 290049.4496 572145.0468 585225.6819 0 0 0 0 204182.875 0 0 0 0 326354.1104 0 345853.6279 188535.0835 0 0 0 402109.8424 400135.6532 0 0 0 0 - - - - - 355.9314 286.3 4 355.9551_63.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3870755.498 0 0 0 0 0 0 0 0 0 0 0 0 3057863.293 0 0 0 0 3354892.969 0 0 0 0 0 0 0 0 0 0 0 1514709.783 1339943.079 1552941.229 0 2898348.07 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2906031.522 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1134336.627 1375710.776 3641667.48 2092041.566 2200444.489 1660757.758 0 288605.5171 3375628.935 0 0 0 0 0 0 3011384.151 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1819904.501 1673223.469 2974636.578 0 - - - - - 355.9551 63.7 4 355.9552_17.1 0 0 0 0 53250.7539 65495.21936 0 0 0 0 0 0 0 61839.26631 0 96192.24674 0 0 89431.21739 98649.64396 0 67783.76767 95523.5952 0 91050.53845 101389.2237 0 90224.96352 0 0 0 0 95207.03434 0 0 103836.6692 94969.42865 0 0 73991.04169 0 72816.58363 0 0 64442.64833 0 0 0 0 0 0 308706.1533 201081.9939 230593.569 144716.7706 127183.96 220608.9247 148588.8854 161046.7356 0 254516.5302 129380.625 0 0 0 0 0 0 0 0 0 0 0 46873.09042 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58680.09696 60781.70092 76199.40456 59862.95809 147402.7836 106048.014 0 0 0 0 0 66745.72454 96495.22079 105344.7073 0 77675.13879 97765.56234 93736.28519 111812.0702 0 0 0 0 91865.28289 0 0 0 0 0 79275.65722 92926.69895 0 99881.55464 189739.4094 0 67842.58332 0 0 0 0 171773.6834 206528.0642 0 137657.2715 0 159082.0822 90699.40408 136159.9722 156214.3312 0 0 149114.5957 0 141113.2472 0 0 0 171333.099 0 0 182098.2134 183454.2382 0 100126.4062 161142.3976 104569.9008 0 0 125811.8973 0 245870.3612 0 119082.034 116292.5411 0 75384.08068 146329.7232 0 0 246601.712 182377.2139 0 0 46164.41123 0 0 0 0 0 0 187791.569 0 59613.36761 30233.68312 0 0 0 0 19044.93918 0 0 0 0 - - - - - 355.9552 17.1 4 355.9796_115.4 0 0 0 0 3451337.47 2373761.174 150759.9971 1175608.002 1663454.793 2821085.954 1616631.914 1260822.301 1191677.305 251963.3015 0 2417545.016 0 0 0 717474.4541 974055.3356 3014753.018 805476.4954 0 2555107.753 2548160.136 0 0 0 0 0 0 1363735.154 0 0 1503333.623 2142420.375 0 0 0 0 1684053.215 0 0 1086583.518 1659314.057 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1158254.694 0 0 0 0 0 0 0 1137270.733 0 0 0 0 0 2336155.37 0 0 809809.8594 949867.2725 0 0 0 0 0 0 0 340132.591 1439571.037 0 1448040.839 0 0 0 0 0 0 0 1329939.416 0 0 0 0 859053.7433 0 0 0 0 0 0 1757450.296 1643421.531 819487.4708 0 5789557.936 1723794.349 1741443.275 609188.8622 1363489.826 0 1539444.57 0 0 0 0 1008261.15 878232.7961 0 0 0 0 0 0 0 385332.5452 0 828775.8831 0 0 0 0 1062126.958 0 0 0 0 1163635.077 1810549.379 1730996.484 1066388.313 0 1387587.038 0 0 0 942558.7753 0 0 0 1182118.522 1922796.007 5468898.387 1122020.961 0 2314583.567 0 1199361.729 1297790.103 0 0 0 0 0 0 0 0 0 C11009 Chlorbromuron M+ACN+Na Unique NA 355.9796 115.4 4 356.069_58 6081184.554 5195732.627 1514121.755 3609486.794 2972373.196 5510448.925 1625439.577 1516414.341 0 2873926.238 1317720.569 1489303.461 1105142.185 686214.2597 1426088.921 2620146.768 2010773.178 953225.8413 2230055.074 0 1353205.594 1009463.942 1767497.346 2363643.208 2522112.19 2718478.047 0 926449.7776 2006278.847 1190742.05 2554337.098 0 182587.062 1201961.806 2463093.819 2990510.157 2117817.667 0 2445682.273 0 868633.2158 868760.8474 0 1426492.401 1779222.183 2292115.618 3353988.614 2113111.37 4691944.462 4183797.555 2496125.095 3120553.992 1328438.827 1854952.506 581417.2994 513453.4221 400263.5717 2495808.783 1625547.94 0 1009755.698 1252256.694 3436245.311 2096038.684 4119214.12 2400991.3 1293817.691 2151748.047 1013638.002 0 2233646.798 2185247.848 1502705.657 1924208.293 789395.7783 2347313.307 1885243.9 2685940.864 2596521.13 1403778.315 2469193.689 4020951.179 4411045.834 984552.5002 4743049.477 0 1203143.852 1185845.885 2837114.395 896145.0732 713100.4162 2018007.444 2026222.412 6951916.031 3274725.909 2985055.778 4497923.022 4651987.586 3254869.281 3137637.909 1353251.053 4322811.375 1279371.793 2328689.273 0 823944.7479 4383249.869 797547.9681 3192006.174 0 0 2728231.026 2443445.563 2282215.741 2635424.765 2121893.929 2639022.456 465086.2082 2727154.645 2524764.49 2491409.828 1868515.634 2389031.495 794755.2303 2004795.302 1022319.892 3013117.003 537272.8614 2008647.245 2104694.524 996289.3275 241316.2349 0 3058805.939 0 3332771.398 2182340.057 1813294.492 649015.4544 867371.5029 4187264.986 2089871.384 2872348.173 3282669.852 5231631.877 4101045.951 1775607.207 1859870.568 1287574.798 1207946.347 0 2891224.455 1379682.882 1520345.283 1962005.177 1361315.526 2003733.08 1421957.072 2026350.972 2428371.934 2771107.199 2130709.535 2058966.619 1713197.169 0 1433312.35 708059.8761 2755942.965 2688498.756 2710225.126 1521643.593 4005064.347 782513.8213 2551884.834 1442172.036 1345427.871 785511.877 1301274.126 3016555.358 2172460.186 2806782.455 1597168.702 2685854.968 1736831.529 1296152.141 3349528.208 2524125.221 2062306.564 2321050.273 4222895.403 8858973.296 C01855;C05143;C08330;C08345;C16610;C19070 Taxiphyllin;(R)-4-Hydroxymandelonitrile beta-D-glucoside;Dhurrin;(S)-4-Hydroxymandelonitrile beta-D-glucoside;p-Glucosyloxymandelonitrile;Zierin;Benzeneacetonitrile alpha-(beta-D-glucopyranosyloxy)-3-hydroxy- (S);Citalopram propionic acid;Clofop M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+ACN+Na Multiple InChIKey=NVLTYOJHPBMILU-UHFFFAOYNA-N;InChIKey=NVLTYOJHPBMILU-ZJJLXXLLNA-N;NA;NA;InChIKey=JSYNRZJODZWUKX-UHFFFAOYNA-N;NA 356.069 58 4;4;4;4;4;4 356.083_73.7 0 4187484.028 0 0 0 0 0 0 0 0 0 0 3086444.25 0 0 0 0 0 0 0 0 0 1884354.005 0 0 0 0 0 0 1162914.981 1020548.578 0 4280495.754 0 0 0 6222589.743 0 0 1459326.026 995349.1981 2417771.072 0 0 2255125.784 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2015073.242 0 0 5242301.187 0 0 0 0 0 660620.2926 1883207.314 0 1431391.093 0 0 400926.3979 0 0 0 0 242269.9412 0 0 6131218.719 2329977.614 0 548120.6611 58621.51759 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2461556.051 0 0 0 0 1053373.954 7999137.684 0 1426844.462 0 0 0 0 0 0 0 0 0 0 0 762517.4431 0 0 0 411386.7157 1463150.335 575787.785 0 502172.1242 0 1837970.448 0 0 0 0 0 238440.5645 186934.4303 0 0 0 0 0 0 0 0 11256317.35 0 0 0 0 0 0 0 0 698199.007 2503966.58 0 0 0 0 1345626.427 0 0 0 1400141.661 0 0 0 992957.3786 0 715492.8587 1584609.506 0 0 0 0 1540700.278 0 0 800357.0567 1194945.257 1256463.939 0 0 0 0 C04437;C06921;C18761;C18963;C19027 1-(5-Phosphoribosyl)imidazole-4-acetate;Clorazepate;Clorazepic acid;Pyrazophos;Amidithion;Chloropropylate M+NH4;M+ACN+H;M+H-H2O;M+2ACN+H;M+NH4 Multiple InChIKey=RDQUQBHPMYFYMX-XIWVQZPPSA-N;InChIKey=XDDJGVMJFWAHJX-UHFFFAOYSA-N;NA;NA;NA 356.083 73.7 4;4;4;4;4 356.2274_30.8 0 0 0 0 0 0 0 1557429.773 0 1942825.921 4064490.214 2516020.892 1254933.74 0 0 0 0 0 0 1546179.371 1303755.473 3019238.886 0 6299171.996 0 0 2348134.986 3638308.705 0 0 0 2519133.498 0 2107021.073 0 0 0 0 1096296.388 0 1738171.287 2547364.552 0 1695240.09 0 0 0 0 0 0 0 0 0 0 0 1059219.329 0 2007938.326 0 1286505.566 1820094.256 1951348.601 4267198.092 0 0 3205512.946 0 0 3263550.775 2627571.231 3505642.684 3166543.163 0 0 2419515.615 4110125.254 2785962.632 1809954.667 1882012.597 0 0 0 4785637.748 1882621.284 0 0 1975826.681 1915090.858 0 1737628.03 994786.9001 3118147.568 0 0 0 0 0 0 0 0 0 0 2658975.016 1632575.877 0 1446562.08 2089377.387 3739477.026 6404046.55 0 1928739.377 1605460.49 3377560.609 3905887.807 2923001.836 2163699.385 2937779.649 4252810.55 0 2147746.037 0 0 1601007.497 0 1931859.68 0 2058183.435 0 2678213.287 0 1895836.895 0 3452148.5 3507558.239 1726544.871 1354134.173 0 1051504.522 3421271.279 0 0 0 0 0 0 0 0 0 0 0 3297051.304 1086801.801 913603.7621 657421.5604 2733815.556 1372052.583 0 0 3087350.957 2286642.84 4657532.272 3811693.708 0 0 0 2789181.615 3045233.125 0 0 3646793.302 1903719.547 1654306.422 2390931.629 3442368.178 5859741.704 3375489.259 4030520.611 0 2544043.8 1498326.88 1518203.139 1540026.332 3524846.367 820027.7347 1248281.569 0 0 0 0 0 0 C20279 (2R3R)-3-Methylglutamyl-5-semialdehyde-N6-lysine M+2ACN+H Unique NA 356.2274 30.8 4 356.2428_23.6 588721.4276 2084777.163 0 0 0 0 0 0 0 0 0 0 0 834296.7581 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 625806.3887 0 1867293.807 0 0 0 0 0 0 0 0 0 4053654.829 0 0 0 0 0 0 44744.37686 1567388.109 0 0 0 0 0 0 0 0 0 1634818.33 0 848958.6745 1332544.375 0 0 0 0 0 0 0 0 0 0 0 0 0 1554145.943 0 0 1589216.035 1372764.394 0 0 0 0 337031.4142 599841.8101 0 0 124375.0139 0 544036.1298 0 0 0 0 0 0 0 419205.4499 0 0 0 0 1551991.756 0 0 0 0 0 0 0 0 1346906.128 0 0 0 313869.8313 1560253.887 0 0 0 0 0 840911.0498 0 0 0 0 0 0 589973.6521 0 0 3712910.703 0 0 0 0 0 1197747.318 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3310988.17 0 0 0 0 0 0 0 0 0 246036.9778 0 762469.7922 1895830.55 C09725;C11689;C14910;C18880 Shiromodiol diacetate;Curacin A;44-Difluoro-17beta-hydroxy-17alpha-methyl-androst-5-en-3-one;Piperonyl butoxide M+NH4;M+H-H2O;M+NH4;M+NH4 Multiple NA;NA;NA;NA 356.2428 23.6 4;4;4;4 356.2637_25.4 6276616.213 7025991.201 0 2189823.255 0 0 13632786.58 21881426.55 10583275.52 18048408.26 36032768.96 30413169.26 21202910.9 20148016.43 9050361.976 14541686.49 12543585.06 13875292.18 11616871.44 15264817.41 25330818.98 16977365.78 0 50909883.44 0 0 35812332.66 43429516.18 25154917.14 2442216.303 26961416.57 33584699.57 0 21543730.66 13390512.73 31792644.71 30970248.05 13545753.24 20099123.5 25032195.14 24950899.4 28532812.99 18148002.94 18893253.71 0 0 2184137.099 2234902.393 4941083.204 699434.2354 0 0 0 0 25164647.66 11235134.84 0 30021218.86 13817457.4 19474911.69 21989140.43 22842128.59 31977485.68 16674309.88 20969646.05 32531129.45 31075499.74 19400826.47 32611617.85 24914555.88 40957797.04 34216524.65 0 0 27690581.17 37616032.52 35401084.46 22095415.78 31615678.99 25936126 20133827.96 28526231.78 31038813 22110737.5 24022965.55 16866172.7 18873424.45 26958549.63 19175228.52 17556093.98 16468390.6 32115479.89 0 0 0 0 0 0 0 0 0 0 21602966.73 25388120.64 18848483.87 18262796.34 29617208.21 43101662.79 44995696.86 24738144.96 21850025.57 13507933.25 21973972.98 30567521.16 37843729.33 24345075.88 21317968.77 38629248.6 25339978.88 24301243.13 0 0 21644088.87 31335290.17 22040243.67 10261239.76 21614742.43 25046043.32 31029003.71 20347453.16 23638314.37 24844038.28 32847436.39 37188931.72 20946498.12 17761631.41 12822844.67 24372105.14 30036671.93 33049164.91 0 0 0 0 0 3417482.074 2701695.699 0 2680166.571 2696294.325 27355684.17 23443389.69 15308431.19 17625800.91 26325863.12 14201306.85 7196761.966 5187366.64 38993660.24 20750829.45 31688454.09 27176340.55 4827555.652 17949991.94 39811782.02 29922450.41 39523528.51 2686547.801 2703208.731 28765733 22019692.92 26745786.96 29630239.79 34900293.35 37636495.23 36464110.53 33258601.87 38746695.71 24478667.95 23021050.47 23975152.7 24574110.47 32040931.42 22166739.41 16128880.89 2645082.884 2670201.63 2632513.666 2701395.287 4455052.806 6283549.843 - - - - - 356.2637 25.4 4 356.2794_16.3 11777023.88 17957768.12 8720295.386 9002542.929 0 0 0 0 13548955.53 0 0 0 0 0 10260789.32 0 0 0 19153522.48 0 0 0 0 34956071.44 0 0 23542685.42 0 0 5135255.628 0 0 0 0 13111272.55 0 0 11504554.79 0 22164914.69 0 0 0 0 0 0 8487395.233 7979138.29 17033628.42 15374528.02 11361030.53 9546106.715 659847.0365 593754.4371 12156974.12 656792.0409 0 15763088.89 583235.562 598403.6887 0 0 0 0 0 579012.7691 0 0 0 692286.6489 0 0 670934.9646 720543.3722 0 0 0 0 0 485696.5924 0 0 0 0 0 0 0 0 638998.7815 0 0 0 543306.3501 563975.7004 10120523.8 11054778.66 14894596.42 17577845.51 14026555.65 13839913.8 760466.5052 881011.8186 0 24776977.87 890579.6821 910948.4531 0 0 0 0 857532.6573 0 0 0 0 0 0 0 0 0 948244.4843 1056402.302 934543.9675 0 0 0 1054476.621 0 0 0 0 0 0 0 0 0 0 0 0 0 821612.4331 1029868.062 13230374.97 11584996.94 18625304.07 15467954.92 11776626.3 12260858.28 1063538.802 972178.6494 920306.9243 1062120.6 1147370.002 1162479.842 0 1143828.992 3850031.45 5534961.244 0 1104623.039 0 0 0 0 0 0 0 1017193.236 984047.9322 0 0 0 0 0 0 0 0 0 0 0 1010224.906 0 0 0 1049903.093 1018635.075 948260.6448 10859775.23 11562860.03 15826710.01 20807442.64 C06088;C09205;C14772;C14773;C14774;C14775 Aphidicolin;Zoapatanol;56-DHET;(8Z11Z14Z)-56-Dihydroxyeicosa-81114-trienoic acid;(8Z11Z14Z)-56-Dihydroxyicosa-81114-trienoic acid;89-DHET;(5Z11Z14Z)-89-Dihydroxyeicosa-51114-trienoic acid;(5Z11Z14Z)-89-Dihydroxyicosa-51114-trienoic acid;1112-DHET;(5Z8Z14Z)-1112-Dihydroxyeicosa-5814-trienoic acid;(5Z8Z14Z)-1112-Dihydroxyicosa-5814-trienoic acid;1415-DHET;(5Z8Z11Z)-1415-Dihydroxyeicosa-5811-trienoic acid;(5Z8Z11Z)-1415-Dihydroxyicosa-5811-trienoic acid M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4 Multiple NA;NA;InChIKey=GFNYAPAJUNPMGH-QNEBEIHSSA-N;InChIKey=DCJBINATHQHPKO-TYAUOURKSA-N;InChIKey=LRPPQRCHCPFBPE-KROJNAHFSA-N;InChIKey=SYAWGTIVOGUZMM-ILYOTBPNSA-N 356.2794 16.3 4;4;4;4;4;4 356.2875_26.4 17528130.61 12280472.11 9526945.398 7212311.616 10753698.27 10424688.58 25579231.34 26257593.79 24962315.08 27009972.89 24065661.53 23273375.14 23355451.76 23550201.13 30204776.7 26713440.15 27949898.44 27154043.92 24388864.55 30072959.49 22989916.57 22770949.25 30875782.62 22715410.06 10504055.94 10376549.74 26362184.9 20176746.43 25889142.46 12429948.96 27633794.57 28762855.86 31181288.87 27358045.63 25622824.15 12266052.18 27655582.79 23753626.49 31975822.55 26989166.48 19473360.89 19453543.44 18471306.71 16134641.05 10341283.27 10706626.11 7112766.549 8639727.429 14068222.54 12864802.35 7539842.85 5533919.077 10028278.52 11827007.85 20756428.43 28691897.14 25920415.56 22171184.81 20598891.39 22121832.15 24471488.76 19187006.16 20177787.09 23934012.04 15873492.4 21849883.31 25072843.54 36102537.91 23909713.13 26178955.84 20153107.26 22211799.25 11117527.57 10079779.6 24719206.64 27609901.73 23666668.07 31821227.63 21432700.27 17086717.96 27523979.02 29449119.08 19750393.2 22778601.44 23836731.17 24659456.99 24407295.67 25130587.67 22852638.05 25876807.25 29280909.95 28905971.31 10519495.28 9571141.178 5233169.003 6428268.293 15459250.11 19417134.57 5277652.913 6868820.27 9321157.25 8595495.957 24444560.9 22869965.53 28944678.5 27991861.22 20585105.61 22931754.36 17459917.96 28377981.33 19056229.71 21220436.67 20896684.58 21164017.82 20803004.96 21830963.53 26227258.53 19357789.21 21788479.98 26068987.53 9379170.143 9871364.005 21912612.21 25834743.58 25927844.01 20387170.47 26215769.42 24572668.66 27955515.95 27011571.61 27248470 25478144.18 22086711.96 22128887.45 29061172.29 20939176.79 27030031.1 26356317.79 28448842.23 26422335.51 8407829.569 7293525.412 5714247.269 5294660.094 20800016.02 13946903.98 7890986.4 9159875.806 11441942.81 12183573.47 23542878.21 25779690.12 20828994.82 28552388.61 24768872.03 25163830.4 12461898.22 12686894.74 21080533.08 25568238.41 19412223.43 19492889.64 24657224.2 37412573.79 26643958.75 25305764.4 23069198.84 11887206.83 11051803.86 21343747.74 24682767.34 17073062.16 21782436.71 19987805.44 22800112.98 26252928.38 19910228.2 19700215.39 37859028.16 22293456.4 21343581.77 20261339.18 23851779.07 32827271.32 27467949.67 10115433.26 10825344.44 9235827.384 10167881.27 16417298.25 31269050.23 C12280 Methyl acetyl ricinoleate M_[+2] Unique NA 356.2875 26.4 2 356.3522_24 0 0 0 0 0 370231.7787 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 754048.1806 0 0 363597.1499 0 0 0 706424.653 0 0 0 0 1279404.93 0 0 0 0 309178.723 0 0 0 0 0 0 0 0 0 0 0 0 243933.9792 408021.6931 1468833.019 793104.1731 1230752.702 0 533942.4974 0 0 0 0 0 0 0 1389498.188 0 0 0 0 0 0 548283.7717 0 0 0 0 0 0 508032.8258 0 0 0 0 0 1317670.987 281442.4219 0 0 0 697352.0126 323776.5173 375729.7709 0 0 0 0 0 0 516807.5728 516188.6169 507984.4902 0 641470.1558 0 0 0 581460.7281 0 399561.2409 458782.5855 0 0 669086.3107 1534761.086 0 0 0 0 377213.7951 302800.9162 0 0 0 0 0 0 0 593976.9766 0 0 2027410.309 0 0 0 0 0 0 0 291949.5532 517726.9685 0 0 0 0 0 0 658808.9872 0 572095.6603 1643092.847 409576.9722 0 0 0 0 0 0 0 0 0 0 0 0 0 1445362.052 301521.7337 222545.4797 363349.8122 0 0 0 0 478627.946 0 0 0 0 0 0 0 0 0 1366071.622 229489.6325 436854.3667 0 0 0 1174906.236 C10997 Guazatine;Iminoctadine M+H Unique NA 356.3522 24 3 356.7553_54.6 0 0 3869387.328 9002412.868 0 0 0 0 0 0 1366572.184 0 0 0 0 0 0 0 0 0 0 0 3424263.875 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8010308.894 7170706.258 3546426.804 3327504.218 3717670.328 3490480.008 0 945996.8637 0 0 0 0 0 0 5054821.222 0 0 0 0 7565596.961 0 0 0 0 0 0 2812350.38 0 0 0 0 0 0 0 7169098.247 0 0 0 0 0 0 0 0 0 0 0 0 0 10337080.68 8844455.654 4143070.12 3491686.441 5532822.809 7650318.691 0 2182586.178 0 0 0 3841561.088 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1359653.385 2903848.147 0 0 0 0 0 2586763.421 0 0 0 0 0 0 0 0 0 0 0 0 3545612.298 0 12255553.12 7655780.514 3782814.359 8801701.226 8669396.327 8820643.786 923527.1269 2629979.964 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3382695.527 941753.2845 0 0 5751837.486 0 0 0 0 0 0 2655415.388 0 0 0 0 0 0 0 0 7108158.017 9094849.379 6040056.58 0 - - - - - 356.7553 54.6 4 356.8674_291.2 0 0 0 0 0 0 759820.1431 505461.9476 0 0 0 0 590070.2802 879795.5569 150368.4386 0 0 117227.6088 878964.1891 333535.6952 479449.1318 624944.88 1160957.846 803239.6902 0 475070.9207 675700.4083 805113.3997 0 0 425937.1609 290704.971 0 437248.1975 311873.0275 549153.2302 494203.6546 455417.2664 361986.1124 637453.2315 374836.9834 0 0 0 525628.003 499498.5502 0 0 0 0 0 0 538513.7135 873836.3076 671236.775 788505.3886 592183.8652 613590.0384 812266.4802 847616.8561 1095060.916 895220.3147 709678.4246 791307.0263 710570.5332 692944.1105 851285.7765 683362.7725 420511.8477 494358.6971 696202.2206 415860.8247 715638.8686 814321.714 724898.0603 274377.4547 558919.7556 422224.5425 205065.1828 504698.9998 124324.9953 421576.1124 477655.2677 238019.8547 992100.028 350819.2068 445957.2616 410794.5581 724035.0631 416029.8775 424115.7477 315595.325 222427.0909 287930.3532 0 0 0 0 0 0 470429.9875 613058.0346 771267.1587 575851.8434 388756.5122 593406.3582 1010742.61 880178.946 0 0 430270.6593 546895.219 0 408103.7053 603290.8775 625047.8321 425430.077 375512.3664 425867.9362 633991.0416 650209.8224 1042001.286 349215.3641 341705.9462 430896.2979 668217.1136 385029.0049 359990.2995 0 871015.9293 399846.0218 708874.1885 391335.8454 444650.2558 0 633122.3429 255895.6222 915409.5057 262676.7371 306104.2152 535699.7544 569212.4404 0 0 441322.8764 0 0 0 378037.9268 420098.2068 537255.0952 434602.132 387530.8307 639699.9136 407330.6598 479224.849 804819.8656 829582.0655 439422.0616 485408.5026 0 623411.2101 0 0 0 532413.0973 360257.3523 384399.1304 604959.8077 992058.3288 918160.684 380336.2959 740302.5259 447435.3825 584525.5133 0 271456.7963 693968.5083 0 737720.5283 576384.7978 453266.9455 844484.2243 0 0 543814.4124 484178.6933 0 0 0 645471.7918 C18966 Bromophos-ethyl M+H-2H2O Unique NA 356.8674 291.2 4 356.8817_71.1 0 0 0 0 1219402.519 690890.861 1170234.172 890331.8445 1112574.896 671143.8484 2035208.838 1131152.547 247574.7297 0 0 1178690.815 833425.5041 833005.2952 1700770.861 1382616.589 1581322.329 2166650.527 385927.6598 673998.6823 1451082.823 1465851.141 168021.3984 774315.6292 1483038.222 964820.2187 510796.325 576508.9947 795063.1392 843178.6457 1834442.195 1863782.148 1664435.479 1251740.913 121144.6785 588071.5725 599856.4559 1201819.875 1919979.599 1027079.83 1727797.712 1278012.755 0 0 0 0 0 0 1129847.855 801100.4637 1493944.261 1642259.45 1063125.048 1163102.122 1213692.045 1050796.301 1069946.544 1269883.713 2571066.395 1292650.581 591692.8183 588533.1628 0 0 1260029.537 1828917.945 998416.8899 3309975.459 619743.6198 831763.8868 1288915.47 508808.1518 799853.95 608364.0614 321291.2716 731713.1737 1097157.601 869487.073 175780.6456 1307506.868 578061.0826 824999.7879 815959.7034 820210.4736 829687.2254 868056.3692 1025114.133 589857.5604 0 610799.5062 0 0 0 0 0 0 705405.9344 823518.3456 0 0 425066.6746 0 1029567.157 992601.0297 0 3498289.027 964914.3102 740716.046 0 0 826499.7762 854325.9602 643317.6294 976312.7764 967174.8396 790800.3679 749291.108 987057.0637 825721.6845 660288.1551 837092.5589 848158.9189 1327340.487 553570.9493 0 617257.0763 855449.2016 685744.9471 885153.14 1131841.314 1061132.295 999661.0453 1029120.168 636539.5528 850108.4123 1370729.006 1175144.549 677975.0671 0 0 0 0 0 0 0 467489.1196 0 0 0 526322.8397 0 448162.6433 1246154.311 0 0 522833.6361 1296651.45 1047636.558 0 0 0 0 0 514555.7824 414139.3846 711181.9188 0 0 943658.7217 0 0 1904753.822 1435262.921 1646638.89 2426789.499 475379.9582 0 1393422.82 655571.3662 1263036.935 1482716.599 925665.9496 384017.2058 247112.1638 0 0 0 C16246;C18677 35-Dibromo-4-hydroxybenzamide;Chlorethoxyfos M+ACN+Na;M+Na Multiple NA;NA 356.8817 71.1 4;4 356.9085_15.5 688724.5903 581508.3111 638457.1182 544081.8433 684229.948 674931.5605 664759.659 555737.032 657395.8548 615092.5097 575194.2358 525726.7094 563718.4606 648929.3992 629324.9135 579404.2009 465605.7439 522649.0557 646534.2146 615964.4243 605989.9649 676763.4973 686910.6822 659808.7772 746755.694 793211.2838 714680.517 675615.7743 683764.6943 622534.0985 540307.7628 739273.5409 722848.3379 751085.462 783271.7184 845943.7285 762840.9711 720926.2582 542756.1608 701565.5946 685271.8257 660793.9521 723689.2841 675293.8769 839135.3211 799701.8648 814935.7274 884145.7162 598791.9074 853471.8516 867289.7087 804987.6947 755861.6481 734939.1903 628469.2921 608034.7386 825771.9059 668565.0687 732960.3493 813660.6503 780130.5251 762376.6801 755519.6472 694660.2901 555597.5788 568996.8676 616085.797 644915.1113 653150.7821 607518.7596 647415.0357 677625.1149 783520.7579 834755.3846 686792.3553 643137.4723 580649.9952 559260.0511 597867.4433 524767.7294 485339.3649 562925.0756 547384.8782 648808.9871 640574.5924 666856.3404 687146.692 697482.4355 718136.9075 706735.1762 728333.1283 711505.323 768473.1439 669401.7799 672128.8542 769008.2647 758928.3838 678276.1283 733418.1122 560199.676 773520.3332 785805.8848 686461.7526 559119.0297 723902.9552 732838.5866 751638.4297 702432.3279 706231.471 697375.3604 646247.6444 642996.2185 651830.0075 645686.8132 662352.7075 681534.8087 698951.8262 717427.1685 734564.0494 733145.7882 845592.4439 844098.2891 752158.5239 773421.839 699434.2526 659332.3106 676588.8914 654882.2127 624146.4308 610154.6689 588303.1786 617488.7227 670209.9247 664878.122 669615.6111 674168.6676 710637.4837 708788.9729 652268.3487 704119.8439 733820.1807 727211.5803 150385.5298 728291.9476 520021.8405 635915.6444 545529.9872 592568.4354 694220.3491 756667.7785 594711.008 649023.7616 692534.6916 695148.3796 663491.3473 616335.538 676302.5115 621357.0098 567498.6653 656697.3457 698878.043 620239.3637 667409.791 534308.8375 567665.7275 745480.0412 691207.8001 768704.1917 791646.007 954715.8294 650960.0124 574185.7472 630557.5423 702946.8427 712143.6163 694246.6614 714126.2268 620806.1222 985451.5136 702702.9319 720256.5739 677676.1803 644912.3611 665620.555 574687.7691 776719.8356 821697.9893 770305.4828 847476.9383 762430.1711 768735.9335 - - - - - 356.9085 15.5 4 356.927_65.7 883804.4007 0 0 1614519.603 4319137.218 4667658.296 384287.3308 2254841.255 5267163.685 2899791.234 1822792.478 522147.3194 1033517.401 3977395.815 1257876.288 3444495.779 1187125.76 809348.5261 525771.6696 1210401.845 1040580.328 3342352.581 770663.3612 1651718.344 2204840.149 1500177.51 901630.1856 491718.3645 1768995.847 1439253.202 309975.3188 1013691.666 2603428.26 628875.0507 1378015.034 1192643.871 1233426.699 2010401.871 956566.6515 832538.1986 2225480.086 861798.5931 2209032.18 1049041.619 1404893.807 1333419.492 492115.5762 0 0 0 2926764.215 0 537005.9274 2712973.383 1524603.415 1321470.85 1386799.889 237552.9098 721103.3433 0 0 1436587.8 892184.3653 2307598.056 924470.253 1186805.62 906999.5532 943997.3887 1897058.734 730361.0248 2535851.874 1782753.865 764009.5166 793168.0711 1336459.496 2755692.003 1331912.783 4608998.903 1654310.411 1646166.501 1125496.068 1219436.074 1642790.141 1026821.795 1294392.616 1660869.705 2979503.261 3218151.634 1974994.602 1505340.969 789626.8665 2627343.696 3126648.457 3178609.096 527688.1426 0 0 0 0 0 0 837525.2935 1933643.735 353365.1961 1460193.637 1000596.285 1796747.853 2465797.451 2947170.872 1721973.763 1771651.451 2679029.527 1749848.13 1335421.532 895406.8696 670669.7821 1711051.105 1145315.862 1791611.878 0 2022423.587 0 1205854.331 1569990.061 1261561.517 2380132.647 1038624.21 3629422.284 4859850.974 1694787.856 1181942.741 887782.6547 1185175.957 1164517.688 3868089.63 0 0 2167345.323 961935.7453 2872311.004 0 1146583.325 0 0 0 0 0 0 587791.1383 628565.1116 2110974.454 1684959.032 606840.9077 1537553.603 1129151.766 2358315.495 1170016.575 2076525.778 2473494.129 1937803.433 1801270.676 2230899.326 1102554.478 0 2502935.674 1660881.456 603585.4483 1140367.57 1074062.413 1646406.474 1622040.825 1524066.201 1784340.103 1078712.937 1857054.657 3902549.527 2982545.721 3726449.22 1978184.558 0 1792870.09 2209037.126 1701469.575 1297006.442 1145113.344 903269.622 0 0 0 0 2875187.345 C02933;C06600;C07094;C07097 35-Dichlorocatechol;25-Dichlorohydroquinone;25-Dichloro-14-benzenediol;36-Dichlorocatechol;26-Dichlorohydroquinone 2M+H;2M+H;2M+H;2M+H Multiple NA;NA;NA;NA 356.927 65.7 4;4;4;4 356.9377_59.6 7145501.994 27644352.14 23989080.55 21494419.49 1112643.369 666041.3591 595068.441 1156610.742 0 0 2872739.877 522979.5071 2113625.096 591511.5118 2135791.184 2543201.088 523634.1177 1962461.327 656144.2408 1480728.127 2060679.39 3003323.666 2806030.19 1088124.073 1285792.732 851501.6373 0 2306971.207 2809914.636 0 2313613.492 1229000.5 1392824.734 2735128.453 1426255.208 0 3883128.931 886233.7054 370934.8731 1198330.831 948335.2736 5166456.687 2831881.799 2831101.986 1849606.892 374394.3522 22055334.72 24780255.58 28230917.09 25580455.12 28507065.88 28136430.37 3501985.456 3295387.402 1846983.882 1597547.024 1794060.416 1806205.382 1666087.619 1940236.925 1764883.264 1639936.105 1719391.19 1693314.097 1537192.165 1903294.421 1393040.484 1838585.555 2034321.932 1433040.369 1726875.931 3937476.274 2870371.487 2801175.245 1453379.072 1408731.766 1565190.591 1477712.482 1998703.528 1871797.692 1731218.735 1478084.052 2029437.111 1332623.741 1457984.615 1888289.463 1666098.021 2185539.571 1656300.64 2077584.587 1651472.902 1455540.738 2200909.697 1895740.061 26817696.65 27087244.15 26235873.82 31396048.31 25050330.25 25485408.69 2622811.123 2805976.832 2096574.051 1849073.549 2236342.246 1064390.086 1719922.634 4446593.031 2587830.976 3262656.619 1357031.652 1291299.212 2579520.97 2103684.327 883716.5148 1009026.921 1251179.624 1362548.813 1496388.352 1626420.668 2504430.861 2991929.348 1861078.033 906890.0933 1126127.014 2031377.436 1558346.527 1041309.51 2945936.579 1468229.847 1996655.574 985579.8831 2843235.863 1381812.05 1595867.27 1333666.195 1485894.422 1722405.961 2185337.139 949432.6379 1699533.579 1366766.226 24814559.47 22780987.73 29723952.61 33464427.27 21339530.47 20461522.24 1764991.011 1639584.585 1470714.082 622089.4486 1410617.085 890935.7017 2613248.816 1770747.733 2138864.887 2333659.652 863197.267 4265921.996 1946740.1 646220.2812 5702920.337 1820681.064 0 577489.9297 1836595.306 2021897.838 1508177.525 2178021.889 2280974.91 1417702.843 1831897.204 1622783.423 3086633.279 2739197.995 3040768.104 895426.7668 4368157.875 1652331.036 1981614.612 1311775.241 484777.782 1470292.325 1033948.01 814339.0721 744633.4543 19168949.37 19868491.53 34255353.7 3902153.785 - - - - - 356.9377 59.6 4 356.9464_70.1 0 0 0 0 698753.9035 3234878.286 568280.226 0 2231100.663 0 1806768.609 994949.2482 755995.0491 2055649.218 0 0 0 0 302185.5765 0 0 7203071.354 253981.9971 1394389.133 0 795948.1828 882582.9978 1428512.439 0 1498704.138 0 442194.6715 1168001.21 435641.9175 418082.3145 436290.7735 509884.6698 959760.7123 516764.3208 645977.9141 0 724167.3303 0 532623.8619 1066429.276 1290331.795 0 0 0 0 0 0 8503096.673 0 0 0 0 0 370445.7775 1725539.602 0 690792.373 1129559.29 788098.4473 437918.079 775053.9165 452809.2753 646364.6033 2004471.726 1307108.169 0 1292435.59 1257004.9 0 1937173.714 1015508.302 326606.3617 246400.8331 739089.7785 1436287.105 2014953.291 336028.0833 528835.8795 1864917.008 528925.543 1781165.237 916967.0876 917970.513 1752280.487 1310532.509 1446470.463 1049798.049 321194.312 0 0 0 0 0 0 0 0 0 1401707.187 1359374.597 568878.1838 2357150.967 1120466.742 0 0 9597510.705 1266658.966 0 705486.9148 618272.0422 683517.1885 410601.1849 445600.2324 577583.3964 1216534.123 517415.6614 533447.5495 306617.6022 0 1346240.211 583988.186 519348.36 604090.7929 717134.6088 753946.5268 515020.1313 687867.7347 787528.9257 1161777.532 997421.5796 1423319.832 499203.8649 516496.5222 404382.1459 1032877.793 631839.3877 416773.5288 565101.7133 0 0 0 0 0 0 0 166593.0299 1613215.977 1504969.115 201131.5958 1136354.188 363607.8835 422955.1294 0 0 4781594.785 315533.0794 912975.7233 842519.0612 4764209.42 0 0 329275.1173 0 0 0 1441822.242 2138641.648 978700.3379 0 604511.8716 466873.049 2728656.941 602067.0253 1823796.123 0 950504.9754 256553.8518 448430.7079 242622.4244 509283.3852 825108.1397 448021.7988 59231.5093 0 0 0 0 - - - - - 356.9464 70.1 4 356.965_51.2 3136162.834 0 0 0 285980.6995 1890833.729 46265.97135 104465.4515 3163876.035 0 438995.6777 400780.5092 232866.4911 2764732.995 151965.9012 881106.0442 482416.2824 0 202514.9113 0 715599.2023 3862801.833 173012.595 2141900.196 2946248.581 214316.7166 1885905.973 195568.8652 2636748.221 0 284553.5988 2406218.553 1176268.808 847776.3803 534955.3578 1706066.605 3550303.953 286338.3198 1972956.752 481336.9995 1413720.861 487487.5265 1028816.379 1946279.23 2674460.592 271163.1214 3418971.137 0 0 0 0 0 1935418.601 246889.4618 1809958.203 254732.1061 290912.3838 388651.4747 1349291.61 1054776.359 1746795.886 260601.2068 0 2205436.189 745697.7039 872811.1067 315107.767 213159.0721 3194576.661 875412.7434 213821.6536 2534155.334 245593.7153 220218.6286 1993890.101 1812280.687 6186184.94 583235.3948 3975068.875 2690471.418 1717600.102 1628140.236 1938790.544 404544.5047 245459.6166 1760955.979 401086.7462 708485.6168 1233492.405 2452497.944 378727.7646 407198.8882 264948.3583 1064609.182 0 0 0 0 0 0 734965.7385 1520430.021 3056677.559 1239856.331 2119964.188 1201276.947 1185165.559 21355.72803 581121.5871 3649471.794 5471645.824 0 265251.9977 1771115.15 833846.7402 447030.699 129998.3646 204780.5346 1633484.606 1054824.375 1816608.052 527778.3645 489486.939 575883.6252 622744.1786 2435633.701 1270360.389 1074419.635 1679415.057 1134868.348 214179.7272 4664223.395 742271.9278 315450.4175 889838.0045 1359166.241 1470914.725 1358635.199 1400098.541 2169498.182 1751072.992 446066.7831 0 0 0 0 0 0 294053.2808 258554.4404 5906840.01 255559.6376 416582.4994 399031.064 642451.6407 1951567.243 290057.3957 2598064.665 760277.4763 1111869.227 1044294.135 1229463.452 0 0 0 1220977.7 653260.7361 783122.7809 904690.876 712424.8669 1860716.497 0 527406.6395 506728.1601 411871.8786 3113787.624 3831128.471 2173388.025 0 776040.8661 410620.3372 1071332.555 311204.8261 2131879.976 500239.1443 318206.22 1148847.6 2118904.659 0 0 718280.2711 C14437 2-Mercaptobenzothiazole;Captax 2M+Na Unique InChIKey=YXIWHUQXZSMYRE-UHFFFAOYSA-N 356.965 51.2 4 356.9847_46 0 0 0 0 0 0 0 0 0 0 0 1798745.064 0 0 0 0 0 0 0 2796676.264 0 0 0 0 0 1291253.527 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1219253.932 892147.689 0 0 0 0 0 0 995837.0884 2134118.453 0 0 0 0 0 0 0 0 0 0 0 0 734701.5929 0 0 1005152.516 0 0 1487010.069 3822468.215 3149609.735 0 0 2388668.588 6881419.299 7126270.125 2065617.058 1522475.962 1569860.883 3002136.193 3193385.73 4612037.602 1655928.097 0 2514294.073 0 4075104.869 1163985.914 948405.103 945752.1967 532210.5019 3225809.553 0 5178382.779 1967431.646 3373225.596 735126.7557 363409.7235 5285477.421 0 8174856.722 1294617.394 0 0 0 0 10223565.78 1118016.2 10675652.88 2774186.72 1172168.557 3161333.045 1582195.344 1753882.776 5735606.905 1570636.042 856800.3635 901446.9422 1509481.655 0 0 0 811138.6045 1222383.246 0 0 0 4104236.279 0 2205400.578 0 1086462.008 8165452.461 1596133.534 3947409.385 2978626.292 1718328.666 1596562.407 1959085.453 3819506.443 0 1684068.582 2631808.251 919824.4914 1357185.258 2035111.941 3712149.615 1334336.35 1565581.325 8657930.015 1084213.812 969176.8828 2023423.257 1228618.235 1594250.582 3232249.945 0 0 0 1459134.907 9322917.021 4482754.51 3114155.237 1128945.52 1084107.817 3122933.899 1723760.482 311006.7067 2644713.153 734283.1042 0 0 1786193.928 2484155.926 0 5099010.825 0 1931085.202 3094965.762 0 2664636.549 1929960.858 1820294.175 1941046.824 10914495.73 0 0 C08193 Aurothioglucose M+H-2H2O Unique NA 356.9847 46 4 357.0546_277.9 0 0 0 0 1045333.975 988351.9484 145237.9243 283276.1554 934006.8865 1493123.766 0 3633809.488 2569423.005 1162500.375 477830.131 0 954148.3263 185891.1993 1430162.497 375656.6433 1014553.07 1319879.765 756960.903 1146085.982 783354.1047 1297456.31 443639.6608 1804379.694 2531105.424 1965061.293 0 1101165.666 3464060.234 1454633.68 1045143.884 3730839.647 2614157.818 1361131.301 411933.6849 1135412.108 799896.1934 2532041.047 1153166.317 1148999.903 1252184.867 1416536.164 0 0 66074.52982 0 0 0 0 0 657204.0898 175847.3154 460623.3884 582482.2624 1042007.25 2031415.563 157221.7677 587359.003 1577936.036 282336.7722 348612.0436 0 236139.0601 1113379.472 685950.1357 1057162.765 696786.3175 1691633.94 136336.7707 0 3986787.821 1099098.491 1066025.083 626962.4489 838417.6678 2458076.458 841169.7231 546468.1297 1768216.085 3956374.14 456854.5808 2527467.934 1098742.943 0 1027563.978 1590454.189 674640.2724 2616135.267 625481.4773 879096.6461 0 0 0 0 0 0 153640.5574 0 1573234.97 0 2167510.578 360273.4068 419188.8004 373975.7815 581091.6401 4060178.255 918383.8612 0 2894753.163 0 538263.5582 666146.2609 576357.5796 829304.4807 923114.1184 1097931.115 0 0 398364.2589 952685.4365 2703505.614 1422996.928 597458.1717 895145.6999 3522840.048 2418897.841 2252294.853 914093.193 2810701.325 392112.3959 1480546.648 620738.3268 493920.5262 493702.7918 572698.2463 1025898.726 494652.6464 607337.3575 0 0 202819.0691 0 0 0 133256.4816 0 658816.9373 111708.7685 245086.0234 176053.027 715850.4646 1571380.088 1244744.856 898457.5992 502225.2168 1444926.355 2204320.625 2551210.24 2231129.991 519326.7724 262212.5696 2453545.006 318564.7463 0 0 1358311.813 2234879.717 658802.2876 222345.8031 2619330.22 2229973.246 4162141.395 1565492.668 765754.801 1810692.283 1753182.356 2502871.401 1855785.945 887551.9679 1659022.689 1340303.13 537531.0705 538553.9582 0 0 0 0 C01225;C04641;C04703;C09770;C10517;C18347 sn-Glycero-3-phospho-1-inositol;1-(sn-Glycero-3-phospho)-1D-myo-inositol;2-(alpha-D-Galactosyl)-sn-glycerol 3-phosphate;alpha-D-Galactosyl-(11)-sn-glycerol 3-phosphate;1-O-alpha-D-Galactosyl-sn-glycerol 3-phosphate;6-Methoxytaxifolin;2-(alpha-D-Glucosyl)-sn-glycerol 3-phosphate;55-Dehydrodivanillate M+Na;M+Na;M+Na;M+Na;M+Na;M+Na Multiple InChIKey=BMVUIWJCUQSHLZ-UJGXJMNGSA-N;NA;NA;NA;NA;NA 357.0546 277.9 2;2;2;2;2;2 357.0979_98.1 1665488.906 0 0 0 553772.5204 526409.5531 0 0 356073.3685 473392.8658 153918.5585 766868.276 503658.1935 0 0 421448.251 319621.9287 0 372271.2534 0 0 101355.202 591095.386 454416.5974 402854.3529 186992.122 374310.3442 220366.9815 577344.0839 570768.7501 749025.579 277408.834 212161.517 632290.8929 0 579755.1048 235124.7789 223432.9585 0 112344.2701 418394.8349 678983.4623 277374.5773 0 336074.4553 677780.5619 68061.0904 0 0 0 0 0 0 0 194347.9887 0 0 0 0 0 0 0 432318.5613 0 180313.537 0 132943.6872 156882.1453 411182.7739 0 216170.6733 434689.0715 0 0 159540.1017 144263.9676 264982.8515 0 0 379490.7747 137061.9549 184573.5455 0 263662.5816 0 424450.3249 0 0 0 0 0 144095.7479 0 0 0 0 0 0 0 0 0 0 896114.7114 0 289418.7328 659018.6768 0 0 0 203621.7952 278216.4995 0 95652.08378 0 0 0 0 73293.91556 0 0 0 0 230446.0653 94130.04556 513845.4128 383092.4287 153185.6896 0 942445.6831 651857.4408 138538.7274 115815.7831 204865.6415 0 379758.9365 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307640.5288 0 442281.8751 0 0 556419.4675 0 100691.8695 49333.63395 313223.5976 59057.67631 0 0 177963.4667 0 0 0 55372.44148 0 698902.6444 0 126359.9439 71377.1669 374448.2714 255762.8086 0 0 414050.1356 0 0 119414.5072 0 199531.8678 0 0 0 0 0 185412.5863 C01531;C12372;C12451 Sulindac;Tetracenomycin M;Fridamycin E M+H;M+H;M+H Multiple InChIKey=MLKXDPUZXIRXEP-MFOYZWKCSA-N;NA;NA 357.0979 98.1 3;3;3 357.0994_182.8 0 0 0 0 2238339.502 2495441.627 0 0 4832385.462 0 557003.4194 1681178.768 1861734.192 0 333043.0487 519616.0974 637981.7 0 569151.9685 0 0 1318305.041 0 718282.4797 3838278.526 2917835.328 927344.5712 544537.0587 0 1752333.859 545272.2131 1017981.399 2122044.264 1077153.157 239949.6351 3158863.587 298041.7517 431672.7805 0 1458155.626 0 1206938.178 443555.2915 715842.0997 3894906.358 3867378.366 0 198387.1636 76053.21844 0 0 0 0 0 1172430.085 0 0 0 0 728850.3868 0 0 5196540.446 0 709327.293 0 0 788694.2274 1287373.201 304197.0184 632896.7243 1679257.82 0 0 2477443.41 1698723.163 374988.5472 0 0 1691176.089 275117.1935 741903.9851 325051.975 2225369.016 0 692672.9644 0 0 0 951852.1191 0 437785.7656 1474070.816 1985841.889 0 0 148443.3884 0 0 0 0 0 903584.699 0 865956.9601 0 0 0 0 7957717.406 828192.2654 0 897068.1735 0 546392.1082 0 684636.3459 647149.3479 633898.1311 558537.2409 0 0 714793.5717 703005.5106 1517740.735 914709.3161 608420.457 1045109.567 1321134.182 1089465.115 731101.6323 676514.7767 958275.017 0 920962.2534 632870.1599 673031.2366 0 686382.0159 0 755463.4724 0 0 0 0 0 0 0 0 0 0 0 0 0 1828626.505 0 0 758245.371 0 1562284.286 562508.3936 1974629.692 575552.25 0 0 3416396.41 0 0 0 0 1263902.583 1028328.259 0 362570.1391 830065.4838 3122605.237 1281732.282 0 0 1540503.512 0 830205.4501 574020.3962 2005409.479 536391.4068 637473.6324 672496.3205 0 0 0 328305.3733 C12372;C12451 Tetracenomycin M;Fridamycin E M+H;M+H Multiple NA;NA 357.0994 182.8 3;3 357.132_21.6 0 0 1136264.189 0 14330038.73 13304675.39 0 0 0 0 1196590.192 0 1100729.297 0 0 0 0 0 0 0 0 0 0 0 11166517.34 11336240.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11733593.35 11441205.93 0 0 0 0 770917.5512 0 11869302.67 12633975.37 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13748694.8 12568975.09 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15007340.69 12972922.61 0 0 784411.0965 0 0 0 13500207.3 13380479.15 0 0 0 0 0 0 0 0 0 0 0 0 2182786.414 0 0 0 0 0 13778345.5 13088408.15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12947617.98 11874301.63 421424.0025 0 0 0 0 0 11842121.63 11980561.47 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11302089.69 10230657.27 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12012053.3 12551072.53 0 0 0 0 C01590;C09166;C10549;C17855;C18024;C20453 Kievitone;Plaunol B;Cubebin;Coniferyl ferulate;Leachianone G;Norsolorinic acid anthrone;Noranthrone;2-Hexanoyl-1368-tetrahydroxyanthracen-9(10H)-one M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=MERHMOCEIBOOMA-UHFFFAOYNA-N;NA;NA;NA;NA;NA 357.132 21.6 3;3;3;3;3;3 357.1806_38.2 0 0 0 0 0 0 2403055.598 10762762.91 13037966.56 0 3189154.604 0 1507007.796 2357817.539 1295018.596 1587010.076 0 2867850.731 1676916.095 7194650.294 0 0 0 2828991.013 0 0 3881630.529 0 0 0 0 9373937.41 13547732.64 17258417.76 11417264.85 11568284.85 23536005.2 3178781.899 1445028.886 6157420.175 13105686.83 972455.2436 2783728.486 8266745.768 0 0 0 0 0 0 0 0 0 0 3404643.446 0 0 0 5334013.348 0 0 12695850.45 5254675.766 2926090.075 2738177.551 4708556.962 14881365.53 4701844.833 0 1961715.944 1940659.349 5657561.287 0 0 2602382.88 7188402.284 0 4945961.744 0 0 2398375.208 0 5357836.845 0 29384717.83 6813262.694 13427969.28 3109810.652 9370290.653 4080990.072 4249171.047 0 0 0 0 0 0 0 0 0 0 0 2134001.077 19970458.31 5123851.891 8015579.356 5605191.996 0 4672662.853 28517007.22 0 2853648.926 0 0 0 2371658.146 3929782.485 2513109.348 3186234.009 5884391.326 0 0 5303166.968 9017935.672 0 0 0 11328309.71 20999693.81 0 5422879.202 6227616.656 0 9420317.935 8469113.594 3797886.424 2771553.789 7080552.332 0 4588900.911 0 0 0 0 0 0 0 0 0 0 0 4594719.675 6520092.055 14519557.33 0 3710001.706 0 0 4613432.088 2913417.378 7824754.513 0 0 0 0 0 0 0 0 6599506.588 0 0 7273787.577 0 0 2459493.087 1362368.566 0 0 0 0 0 0 22998522.43 4702124.548 0 0 0 0 0 0 C12574 Pheniramine maleate M+H Unique NA 357.1806 38.2 3 357.2042_26.5 0 14473083.12 4725553.012 4925869.34 0 1125915.165 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3057912.641 3319849.053 14750475.04 12830612.55 5017063.842 4290194.732 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4379694.286 2905869.392 14978284.33 13584297.26 4132895.199 4079630.415 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4286424.518 2549629.674 13311712.7 13559999.4 5643906.25 5867782.903 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1169148.535 0 2502730.096 5094454.844 15328629.09 1674334.444 C15267 (17Z)-311-Dioxopregna-417(20)-dien-21-oic acid methyl ester M+H Unique NA 357.2042 26.5 3 357.2494_76.3 0 328766.2934 156064.793 156858.6948 426822.1904 442807.9241 0 0 14876459.46 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 436132.056 313341.9163 0 0 0 0 0 0 499689.9268 270514.8719 0 0 0 0 0 1307646.001 0 0 0 0 448040.1927 206802.4039 0 0 362760.5148 0 0 0 0 0 0 0 0 0 0 0 0 0 2444505.823 0 0 0 752758.9163 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1107638.71 0 0 0 0 0 0 10093945.94 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291278.3419 538752.0459 0 0 0 407429.1213 0 3841699.932 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 806107.2785 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4301916.679 0 0 0 0 0 0 1351394.05 - - - - - 357.2494 76.3 4 357.2671_29.5 0 0 0 0 0 0 0 0 3145613.513 4595346.187 5711962.619 0 0 3699476.862 0 0 0 0 3037540.292 0 3065199.719 2823118.431 0 6438406.092 0 0 6721435.545 4820824.016 0 0 3842707.477 4389756.149 0 0 0 0 3103695.794 0 0 3672564.932 3798401.739 4422228.852 0 1803926.543 0 0 0 0 0 0 0 0 0 0 2741721.655 2564586.091 0 5189495.472 0 4330871.184 2459297.871 3253672.05 5326393.306 6182187.33 2127398.394 5942738.36 4822931.009 2235253.274 3354709.723 3676148.597 6167069.369 6026550.698 0 0 4158959.178 6103914.386 5480142.277 0 4447872.807 0 3252998.692 4064152.405 4047464.09 0 3471640.97 0 2379466.59 3687912.76 2725202.048 2933940.114 0 3275636.89 0 0 0 0 0 0 0 0 0 0 2928830.66 0 0 3175255.683 5920639.606 7337745.089 6648518.253 4156622.184 2823273.595 2531383.199 3194529.746 4233485.307 5622604.549 2858916.249 2964416.743 5739763.776 0 4133462.529 0 0 0 3442049.66 3973092.596 0 3365014.87 3893125.433 4674160.755 0 3449777.316 3185720.404 5605801.979 5596542.03 2549527.157 2708596.295 0 4261000.072 4902652.94 4622944.105 0 0 0 0 0 0 0 0 0 0 3862703.404 0 3621896.193 2584816.428 4437251.252 0 0 0 5728680.267 3194985.56 5179055.672 8071320.678 0 0 4852932.794 3671961.892 4319327.198 0 0 3130890.357 2606950.853 3603957.206 4647358.48 4504629.152 6862740.431 5865052.722 4927995.216 4572564.941 4116909.066 3011699.319 2530409.875 3105165.635 4350255.519 2905324.151 3209122.375 0 0 0 0 0 0 C06475 Prostaglandin F1alpha;(13E15S)-9alpha11alpha-91115-Trihydroxyprost-13-en-1-oic acid M+H Unique InChIKey=DZUXGQBLFALXCR-CDIPTNKSSA-N 357.2671 29.5 3 357.2787_27.3 24911602.88 24155909.91 10325271.6 10691461.37 0 0 0 0 0 0 0 0 2316429.766 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8658135.65 8569038.349 24428784.6 26894452.31 9762294.252 11496143.46 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8954666.176 9168649.064 26833984.59 23734384.72 8523123.978 11238302.65 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6998388.042 8948295.36 24642730.2 19656235.36 8012501.606 7810398.502 0 0 0 2151907.106 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7490245.969 7872450.294 20324432.18 31275902.68 C16185 (4Z7Z10Z13Z16Z19Z)-Docosahexaenoic acid ethyl ester;DHA ethyl ester M+H Unique NA 357.2787 27.3 3 357.2912_27.1 0 0 0 0 0 0 2633267.144 0 1770970.424 1455814.821 0 0 0 0 3548306.473 3185641.977 2548037.824 3008650.153 0 3259428.453 0 0 3407078.381 0 0 0 0 0 2675733.582 0 0 0 671083.1141 4541023.044 3992701.741 0 0 1190710.051 5158332.809 4710109.352 0 0 1793392.203 0 0 0 0 0 0 0 0 0 1029550.227 1137977.34 0 0 1319178.226 0 1511016.121 0 0 0 0 0 0 0 0 0 0 0 0 0 1007828.45 1364082.242 0 0 0 2026830.87 0 0 0 0 0 1706974.138 1806551.733 1442011.186 0 0 0 0 1888758.318 0 1107658.039 1146174.616 0 0 0 0 0 0 502750.9276 336445.392 0 0 3032490.899 0 0 0 0 0 0 1478924.929 0 0 0 0 0 0 1823437.803 0 0 0 1627815.379 0 0 0 0 0 0 0 0 0 0 0 0 0 1908378.797 0 0 0 0 0 0 0 0 0 0 0 215169.2559 813846.8294 0 0 0 0 0 3488839.173 192813.6369 0 0 0 0 0 2783218.976 0 0 4237927.23 0 0 200430.0846 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 823998.3984 492697.871 0 0 0 0 C01876;C01881;C02797;C02940;C03836;C13948;C15298;C16956 3-Oxosteroid;7-Oxosteroid;3-Oxo-5beta-steroid;3-Oxo-5alpha-steroid;3beta-Hydroxy-delta5-steroid;16-Fluorohexadecanoic acid;16-Fluoropalmitic acid;5alpha-Androstan-2-en-17beta-ol;17beta-Hydroxy-5alpha-androst-2-ene;Evocarpine M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+NH4 Multiple NA;NA;NA;NA;NA;NA;NA;NA 357.2912 27.1 4;4;4;4;4;4;4;4 357.2998_26.3 48213146.97 20431143.28 10807060.86 10765695.19 16820255.91 16920311.61 34747741.86 34358585.39 33348245.24 34141766.22 31380709.37 31086708.17 31062626.23 30315364.4 38875806.75 35830258.9 36232283.8 34956454.11 33945553.49 37541042.33 30404699.74 29785667.87 40211899.65 32783218.27 15702463.2 16123274.78 34559175.49 28927384.49 33791119.7 17450892.64 34854012.05 38943585.43 40494665.98 37193758.84 34610311.31 12785151.33 35837831.81 29206626.97 41668059.23 38968767.45 32572305.32 30278404.15 28473743.45 25491079.47 15212884.26 15695611.85 10495387.77 11371800.12 21012476.78 21120258.65 8134541.702 8102341.003 15540855.47 16323547.64 25073065.52 36848973.96 30067494.64 29611517.48 28598016.03 30123499.98 34089386.35 26723207.06 27620011.48 36406109.33 26761679.49 33213942.3 34950196.72 46651617.41 32156808.37 37308792.9 31096049.14 32917129.38 16960011.62 15356311.14 35493945.88 39181087.53 34732428.79 42696945.61 30722963.14 25646161.28 38855736.28 39539535.81 27866031.2 31455681.77 31894509.8 35574095.59 35785314.78 36244276.65 31518495.6 34651220.95 40131575.92 40635951.54 16189500.06 15485104.4 9799099.354 9172364.746 22892802.1 27280932.88 8277861.891 10321211.1 14156334.75 14080069.48 33690303.03 32506006.03 39204193.73 39450065.05 31264353.41 30826117.35 27070678.22 40102884.03 26492774.97 28316205.16 29396642 28517514.48 30430177.08 29888789.93 36361863.86 27366460.28 28405171.73 37055655.9 16085289.51 15041765.23 32322975.45 36420585.88 37206415.9 29491286.37 34216462.95 33018669.02 38804204.46 37626577.78 37340136.38 35744071.24 32863121.09 33019569.61 36973266.57 32086001.97 36050229.4 37487983.94 36501493.13 37650251.23 13325282.7 11834870.06 7447103.271 6859887.698 28964313.58 22005576.78 11598053.66 12859885.92 18227481.66 18630606.73 33956700.83 36074319.82 30938391.46 38523367.95 33128942.24 35653774.14 20557081.83 20853381.07 29620149.04 35768177.31 28025207.38 27645940.39 33283093.77 36306676.84 25978904 35578343.51 32048041.86 18257506.28 17234435.91 31990557.03 32299500.12 24366512.76 31602345.03 29027991.74 31384239.33 39484463.24 30561189.04 31925597.75 35656392.52 32504722.19 30255713.34 30794271.56 32379843.34 44025819.12 35880168.91 14954842.11 16274819.86 12324167.4 12639248.77 23946956.26 52779352.84 NA Panamine M+ACN+H Unique NA 357.2998 26.3 4 357.8745_55.2 297645.9369 5001997.597 4462388.586 3982249.989 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1661681.683 0 5056524.616 6003840.709 1187664.363 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 636202.563 3816560.186 3431838.876 4338586.833 2146764.775 1344451.999 0 0 0 0 0 0 0 0 0 0 947492.3217 1501723.638 6626631.282 0 0 0 3301263.936 0 0 0 0 0 0 0 0 0 0 0 0 0 1145277.18 0 0 0 0 0 0 0 0 0 0 0 999757.5118 1191293.159 3988249.733 2120453.053 1873836.058 796314.9416 2242567.155 2540025.767 3556487.936 0 1444769.155 0 1943148.856 771247.536 648403.2905 5063524.601 2419340.299 0 1545916.232 0 1346752.094 0 0 0 4513213.611 5755710.657 2089128.677 4161391.749 0 0 0 4397136.24 5313785.308 0 0 0 0 0 0 0 0 0 0 0 0 2519237.266 1472956.805 2009090.687 790728.7521 - - - - - 357.8745 55.2 4 357.932_59.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315768.6285 4751826.207 1806005.002 1544897.544 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2123547.859 2020203.834 2012019.107 2814078.534 2351278.015 2138473.546 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1098203.46 1362766.797 2377512.471 1109526.487 1170719.164 1215424.545 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8530942.929 0 0 0 0 0 0 0 0 950752.7973 1085348.399 1593282.649 0 - - - - - 357.932 59.3 4 357.9617_69.3 3455696.585 2406748.556 2440688.029 1737375.427 2659033.918 2561838.584 665727.9291 224125.3954 1207708.85 466351.5947 688806.7324 965139.4551 4515988.724 675577.2019 895960.2444 1129821.718 676339.4591 281349.4931 509011.6732 895014.9018 682249.4057 754532.4512 2251798.535 572524.0939 2447243.441 2453327.379 1244611.433 1267162.281 948071.1158 687466.9786 767376.6649 758011.3118 5049031.37 1249981.457 1149164.862 710367.2438 1639464.504 1349469.786 1018003.489 1253909.535 1179272.228 1370663.17 878442.4486 630678.2171 2555259.239 2560471.546 2711580.844 2556069.361 2593235.444 3608039.136 3168632.654 3352961.878 1782616.947 1892525.113 771620.1418 615099.5176 426305.621 170573.4233 834579.2976 2720120.148 1372933.923 1231920.203 1537845.68 1755586.372 1352624.43 1025329.838 231322.952 1528894.533 1617543.499 936845.2887 687872.7784 863773.1718 1550279.999 1586965.258 884800.7368 828073.5015 265220.8565 674537.3499 414208.3103 1224382.945 943678.1005 849494.8479 1158960.27 1393281.568 1505385.282 4213035.478 1401993.812 191544.6689 327718.5568 1662276.524 397196.68 256842.2142 2627641.919 2449441.061 2966196.298 3272699.503 3146434.646 2932341.881 3242829.002 3257025.662 1411467.46 1499665.606 1089072.546 0 3980429.48 496118.4858 1293270.649 302673.1419 369199.9784 1101409.873 2402284.186 615012.8124 807179.3078 659199.6578 807314.9946 168423.3046 964130.4024 657853.8139 769186.5669 1436932.913 1354512.058 1651100.182 448531.4129 1782904.688 1068925.594 1073826.009 1262515.953 498699.9281 1825815.229 3919560.785 725685.3642 1086795.975 1873961.162 575502.075 1998392.784 626064.506 526727.7422 773844.4419 997172.6935 591170.0895 2624670.686 2497282.787 3226493.153 2774385.007 3193773.543 2940739.473 3883888.879 3145928.131 1555120.8 1320506.965 790259.6228 435758.9894 302033.7179 639287.9155 1143293.94 584124.9429 1782563.28 2312678.229 1514018.263 847812.452 1259888.396 1586351.305 899810.8361 557951.7841 1274756.752 1186858.774 657623.1153 924530.8821 1379681.343 742532.4338 713095.1241 804049.2062 646376.8362 784925.3572 1188433.931 554694.4135 595938.6212 836639.328 1953426.431 773389.6688 1197098.366 911370.0769 1038971.363 737713.4665 1215636.26 2733069.247 2318309.041 3200772.076 3107106.254 2991815.031 4868384.196 C19066 Chlomethoxyfen M+2Na-H Unique NA 357.9617 69.3 4 358.0246_71.2 1765851.614 0 1057785.828 2836703.514 0 0 78258.12155 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1750632.265 1326411.519 600084.2135 2462236.938 965547.7404 959115.2433 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 997977.9908 965831.7616 1311088.343 754395.7069 1901890.196 1948436.718 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1508651.377 1604401.323 758540.642 667753.0059 1427807.466 1520258.47 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1426133.864 1438482.905 546814.7974 2869924.32 C03900;C11182;C14580 S-(4-Bromophenyl)-L-cysteine;Prochloraz;Isoxathion;Karphos M+2ACN+H;M+H-H2O;M+2Na-H Multiple NA;NA;NA 358.0246 71.2 4;4;4 358.0458_113.4 0 0 0 0 3247824.386 3550177.399 0 501798.8744 1586124.818 6297840.814 5736799.849 5279224.48 3328925.15 2874519.855 0 4832074.016 1262835.386 0 2105635.649 1900190.241 6421800.326 6551907.639 1247019.092 994299.5644 4843561.547 4572079.653 1016654.725 6059723.935 4369585.375 2946884.838 2245684.695 2520676.289 0 1597583.113 3850903.059 0 5647766.537 2881009.042 1385239.647 2011877.893 1741888.599 5170460.04 10720668.42 5428338.603 7065702.842 6482449.162 0 0 0 0 0 0 0 814072.755 2353577.772 1423443.814 2307850.03 1928516.73 1403280.907 6939489.79 688035.2099 740398.6209 2570692.555 1514278.226 2053625.002 1141212.621 1719488.965 3268316.606 3029171.964 2638938.61 694216.048 2273640.613 512971.2339 459526.3163 0 7506687.696 1492352.034 1423937.87 2353485.312 3193649.223 2306902.077 2806881.266 7455479.573 0 1885931.708 9835288.126 3898876.041 1880387.819 2672148.707 10025842.49 1992588.991 3439802.645 5375346.409 5047781.599 0 0 0 0 0 0 571685.8813 572944.205 4389965.049 0 2240973.794 1155623.397 1819084.805 1488925.854 2211206.379 1794162.681 673009.5206 2140267.261 6853881.005 4075636.597 1299843.008 1688874.171 1245210.357 2669916.439 3068044.646 2241266.906 539800.0395 516278.7319 3169770.84 1498735.903 1537149.045 6047039.23 2018983.547 2537090.821 14613648.33 8605958.22 7879715.805 2543210.69 3789616.5 1707818.377 10182495.89 2185075.235 2885930.664 2170206.155 5337338.421 2122073.986 2562145.956 2674401.706 399783.6908 307168.3561 0 0 327192.3795 428680.6949 456353.2628 487974.6681 3177377.776 597833.844 804737.4148 769237.395 2201707.641 2754494.022 668631.0176 1949232.993 2195773.94 3389513.827 4574429.048 9755073.551 5962662.953 2881549.731 2390595.916 294448.4161 1636089.867 486216.3293 425984.0384 4316561.086 5850249.076 3786463.467 817709.2535 4941247.567 8703878.41 11823045.85 4415091.486 1968479.327 7515097.789 4527689.604 8619088.273 2308454.864 1844825.774 2226144.674 3706741.202 2598923.323 2205241.182 388123.3746 410429.0576 427697.9531 373522.8199 C16628;C16629;C18804 Albendazole-beta-hydroxysulphone;Albendazole-gamma-hydroxysulphone;Pyrifenox M+2Na-H;M+2Na-H;M+ACN+Na Multiple NA;NA;NA 358.0458 113.4 4;4;4 358.2012_119.3 671171.2093 883997.0695 856489.5845 805985.8448 354416.6161 232665.4507 426287.115 566065.0962 0 282773.1325 0 232829.6189 233016.0708 300674.0802 762071.8126 717989.9564 0 806091.8665 585569.2516 537691.3325 752264.1998 523352.9911 392660.6657 807041.3609 252389.3094 324616.1734 414968.7371 326745.8334 1038970.444 531447.3705 733647.9105 687068.0168 518345.9484 528956.819 729855.5036 1946971.97 888793.6356 1038749 502186.0888 474225.2698 1020529.639 362771.6104 717266.2584 1024487.084 754239.4408 887780.4237 693759.0455 842340.8286 823568.5535 301223.7362 420957.3643 539925.0442 527489.3764 498212.8095 479563.89 335774.6806 477302.5698 444938.8345 483315.1369 444369.852 420462.2273 559141.2195 473411.0695 1219246.454 1649698.185 1083678.803 1189547.533 926702.3215 949678.908 1049512.758 951011.5809 1038885.908 956498.9947 952126.7016 640511.5611 671038.4551 920844.883 796975.905 665148.0784 642281.9945 850879.4265 734856.935 839306.3968 549348.7172 1434470.062 527874.8076 746389.8543 607949.6647 938659.4542 748657.8154 621479.3355 524241.7667 763211.7609 510161.9733 638957.3516 716164.9832 1051887.238 782444.5835 600388.4271 1142665.061 1167201.54 845608.5775 408919.1166 543408.0929 626585.025 841676.7999 1268616.507 786400.2101 769721.2751 848643.0148 356209.4862 1174059.175 419806.0572 875495.3614 395103.2169 774328.5786 1302879.473 1178033.609 725570.8908 1232501.08 456755.4212 620216.0028 657139.579 852940.8639 325385.8077 453574.0124 694755.7436 752828.4753 1076213.792 865808.0415 644223.928 545874.8093 583036.8747 940814.6784 488042.118 663745.9271 605637.9068 530274.5053 739332.6942 600594.7301 307365.3219 580249.8459 609722.0849 504063.1715 651392.1802 906255.407 627690.7828 605530.9702 1569667.927 1070755.791 591710.1052 543998.2307 500466.8302 662510.3651 594533.7554 1185802.088 796913.6873 1158277.568 998529.6709 680727.5366 900449.172 1352252.55 19187.33543 224725.4769 223951.6662 1070382.92 640032.3039 640144.5823 895533.5778 605119.7884 722313.0309 790742.9268 554093.425 592631.4709 634393.7278 413759.4511 683889.9187 446347.5001 719755.0936 379352.5678 462556.9365 717697.478 504719.7542 261732.9708 471704.9714 528865.3015 863578.6121 629596.4812 602881.4274 619640.1176 518345.2699 C07251;C09558 Nalbuphine;Laudanosine M+H;M+H Multiple InChIKey=NETZHAKZCGBWSS-CEDHKZHLSA-N;NA 358.2012 119.3 3;3 358.2064_33.4 195171.4214 1829776.769 4505716.397 4279813.915 2551958.382 2338441.69 0 0 0 0 0 385121.2377 0 82819.72325 0 0 0 0 56538.75639 0 0 0 87607.89783 2361770.638 2269216.112 2121397.177 0 0 87726.60657 101391.1317 664264.974 2379701.53 60080.61681 75650.3534 0 79822.77424 102700.3742 0 0 0 319627.9649 49729.85266 307988.7642 0 2301541.907 2036593.949 2443665.374 2678251.72 2774916.122 1744219.092 2391806.92 2831992.985 621871.2965 562788.9535 0 973708.2026 0 0 0 0 0 0 0 0 0 0 996751.1474 0 0 0 0 0 469188.7956 849093.2325 0 0 0 0 0 0 4581783.25 0 0 0 0 4330066.07 0 0 0 0 0 0 1537932.484 1408948.659 2085907.848 1853559.049 2041157.752 2925145.044 3495258.933 2224473.923 475258.0399 755746.8558 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 647831.7251 0 0 0 0 0 0 0 0 0 0 1838170.91 0 0 0 0 0 0 0 0 1838935.088 1673437.823 1941006.147 1555588.38 2063788.035 0 2545363.962 2064579.479 542761.2887 511382.7184 0 0 0 0 0 0 0 0 4326037.794 2923103.551 0 1514592.941 3489802.06 0 0 0 0 591114.8416 525732.1309 0 0 1779377.611 0 4479326.079 0 2703643.696 0 0 0 0 0 0 0 909815.7989 0 1299186.957 1315734.481 2541053.371 2176858.957 0 0 C01341 E-64;Proteinase inhibitor E 64 M+H Unique NA 358.2064 33.4 3 358.2433_31.7 0 0 0 0 522603.2277 307888.3673 4824624.685 6345333.07 4870194.656 16174465.09 35086198.54 9468003.007 9759456.429 5898239.559 5074866.439 5576842.919 3974269.457 4970001.1 9101361.418 6114844.466 6582065.812 10883890.39 0 20558881.06 777896.7834 331088.387 13606091.67 14509631.6 6532420.878 8284295.401 13026988.42 13580899.62 7437663.952 7398257.862 46487289.47 7793865.833 10327326.7 23647216.66 6239374.274 12554046.61 7466225.054 35473115.18 6529426.955 7890505.423 78306.54281 0 0 0 0 0 0 0 2169157.675 3238265.985 5790741.146 5133099.257 2563064.187 8408563.563 3602792.726 20006233.79 8171577.57 5975447.333 8347169.914 4803226.671 12894781.36 7910614.883 6148456.765 10288480.23 19013378.73 6108690.08 8660495.719 8342689.905 2140942.763 1756129.151 8445773.168 7507334.935 8337325.576 6005442.054 10267896.53 5709417.262 21954900.48 30847472.71 8125037.929 27302495.98 7174865.009 51441723.94 16329053.39 39273842.63 5390279.616 16072421.08 5725340.599 15226448.92 2224354.572 2075352.32 0 0 0 0 3399579.382 0 1159401.171 1182453.457 8010523.357 8138321.17 69195560.57 6401714.752 9661755.795 22751701.48 19164442.32 8814449.522 7604463.214 6004393.692 8946932.008 11107335.4 12297510.7 12937202.56 8850019.884 13603628.3 15339301.24 8543089.013 1007349.08 3153129.316 12978615.55 9021111.467 7660609.185 4369986.362 9269285.175 7561206.051 10284111.42 6112820.132 11480845.61 9005364.542 10882594.38 14748597.63 7745367.751 7534798.171 5273686.222 8645990.888 8796268.225 12088630.23 1292141.288 1524898.571 3425521.04 1339949.128 0 0 0 0 0 0 11293923.65 7737609.473 2183134.329 49445278.69 10842235.54 6506660.591 2116587.906 3050620.87 14873204.15 6960101.495 17550135.03 14576462.16 0 1591494.119 10180771.22 13434209.35 15099564.74 0 0 15267719.08 9150507.687 10553028.05 10846956.66 13699338.97 18100948.04 21883781.75 13968644.91 17511476.47 17277691.34 5823921.765 7071884.351 8846355.66 14534036.1 6250649.837 28311972.95 0 0 0 0 0 0 - - - - - 358.2433 31.7 4 358.258_30.4 6615210.278 9226718.566 2455282.414 4505233.307 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3737642.328 7941655.516 6503330.729 8158768.289 4445678.165 5755189.646 0 0 0 0 0 0 7255985.882 0 0 0 0 641312.3472 0 0 0 0 0 579304.4513 0 0 0 0 7058864.326 602589.8919 0 0 0 622332.6143 0 0 0 0 0 0 0 0 0 0 0 0 609074.2209 0 2157789.11 4635076.984 9910908.101 7576333.587 7469972.971 8790278.743 0 0 0 2305901.116 0 577525.4549 0 0 0 0 0 0 0 0 0 0 0 0 0 0 645590.2045 635431.2062 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4059862.909 2249445.17 10567684.3 8099938.623 3799432.65 5020676.494 685302.2008 1132103.84 0 0 702509.0403 0 645114.7604 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 622295.1748 0 0 0 0 1040440.052 0 0 653863.0939 0 4544405.749 2498064.944 7861508.799 13211630.49 - - - - - 358.258 30.4 4 358.2951_17.8 4654621.722 4731807.579 2926615.825 5637857.759 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4102823.929 3477487.519 3923556.053 5430335.294 6953447.885 8068580.541 0 1269772.365 0 0 1170648.034 0 0 0 0 0 0 0 1205689.903 1203595.5 1681942.533 0 0 0 0 0 1297237.425 1192508.381 0 0 0 0 0 0 0 0 0 1296550.719 0 0 0 0 1155970.077 0 1508109.281 0 0 0 1182239.56 3456527.674 5133840.771 7634934.841 1248558.722 3292723.722 0 1514591.022 1194057.508 1471472.418 0 1567822.669 0 2032978.911 0 0 0 0 0 0 0 2572098.434 1258292.147 0 0 1678626.857 0 0 0 2901703.832 0 0 0 0 0 0 0 1734399.232 0 0 0 0 1760214.374 0 0 0 1276368.507 1451545.564 1232303.25 4439425.124 7983617.451 4786074.461 5433545.869 4631195.989 881020.5241 0 0 872228.4166 0 972157.1456 0 0 0 0 0 0 0 0 0 0 0 0 0 0 886141.7577 857388.4362 0 0 0 0 0 0 0 0 0 0 0 0 895393.282 0 0 0 0 3950624.518 4067685.355 4778967.873 7881209.291 C08314;C15988;C19622 (9R10R)-Dihydroxyoctadecanoic acid;910-Dihydroxystearic acid;(9S10S)-910-Dihydroxyoctadecanoate;910-Dihydroxystearate M+ACN+H;M+ACN+H;M+ACN+H Multiple NA;InChIKey=VACHUYIREGFMSP-IRXDYDNUSA-N;NA 358.2951 17.8 4;4;4 358.3024_26.8 10184355.52 3396793.113 0 0 2644267.767 2835564.222 7065980.998 6768114.328 6339033.053 7465188.015 5466207.541 5853013.286 5312395.247 5689924.406 7462484.255 6865142.167 7305450.623 6181628.467 6805108.917 7440642.475 5267317.659 5566200.264 8435704.471 6235840.41 2635384.925 1928070.063 6754487.618 4335790.869 6461440.324 1732350.722 5965026.992 7916655.556 8069689.699 7458859.014 7109377.351 2576915.391 7733321.836 4471082.119 8491224.498 7191963.536 6042109.281 5280441.206 4160827.63 0 2566880.424 2848186.529 0 0 3543703.365 3247632.533 0 0 2654416 3027312.986 2820193.19 7980732.908 6561243.496 6606687.901 5857612.939 6059433.421 6302366.339 5364822.227 5297823.269 7555100.573 5087018.146 6627159.369 6977576.829 9990560.518 6497603.559 7990809.968 3552710.5 5943974.892 2976318.75 2496650.132 4805194.963 7969648.925 5793047.47 2912806.124 6483124.341 4203660.403 7931979.885 7350693.53 3809010.056 6062430.666 5517145.601 6998678.51 7284505.486 7222199.151 5144413.823 5193443.497 7437262.692 7869588.053 2941223.204 2918304.433 0 0 3993753.558 3925816.021 0 0 2406188.269 2582239.807 7185006.268 5665358.355 8911457.984 8366536.776 5519353.876 6030732.237 3476010.652 8080359.731 3902109.934 4780439.754 4772707.271 5065682.265 5670651.389 5083738.306 7227448.82 4034534.057 4547891.11 6486231.334 2500915.593 2050069.006 5269228.849 6239022.474 7161952.465 5683900.773 6649310.698 7659731.989 8033202.087 7098696.052 7283156.718 7059445.197 5408329.536 5722484.224 7536678.409 7016870.76 7414737.87 7254840.122 6815665.342 6840906.585 2079218.492 1973476.685 0 0 5660388.734 4581584.914 0 0 3552619.77 3483683.003 6264317.157 6409289.855 5922932.275 7219125.525 5843056.454 6869188.187 2788264.392 3126223.657 5441802.166 6452222.918 5097067.538 4994333.003 6158632.23 8217445.034 4904196.68 7106192.232 5552312.987 3123105.333 3166083.157 6374148.95 5327457.168 4146527.303 5296099.013 4736010.517 4302007.955 6762784.233 4829411.984 5052740.863 10121137.65 5882838.814 4884266.93 5380768.031 4845438.512 6913293.598 6851820.428 3220123.841 3328775.033 0 0 4225819.331 9846110.721 - - - - - 358.3024 26.8 4 358.3678_25 32325885.83 32788203.75 23110241.43 24068857.31 27592917.08 27282128.81 17471399.7 15079125.6 14765181.75 14676423.75 14347898.38 14153069.8 15491659.58 15680588.4 15101274.37 14472568.19 15039468.35 15017478.38 16367126.54 14758817.96 14723819.42 14391788.14 16094492.4 13788926.47 26493053.4 26543850.25 14417715.08 14638505.03 15191289.41 11918785.39 14953812.12 17042502.77 15413507.33 14495517.73 14062406.6 12429284.72 15407862.38 15338389.21 15238155.11 15874672.69 35583351.35 35716923.52 33232747.23 34627766.45 26405205.76 26863785.75 22758657.91 22113853.99 32708465.95 16987379.53 5260805.64 6551396.976 11280375.98 12275822.28 29980173.97 29567073.28 25775569.64 23922230.3 20566802.6 22145981.64 24491996.36 19743914.79 19121363.63 22611930.75 23866634.31 22237602.71 23387394.34 41191720.8 23369860.46 25282768.78 19836437.09 24725545.29 11808614.18 11047552.08 24776965 24808333.24 20965978.92 30928649.91 23540661.86 23218384.74 25595713.15 26048977.05 17429620.34 22130273.5 21347313.96 23291920.04 21916750.1 27644654.87 26294464.42 24553545.55 26694591.56 25518173.2 11774727.98 10390213.85 6811196.586 7707120.451 19051701.4 24762911.04 7856312.56 9188634.905 11027271.8 11171243.36 25290234.44 22972297.53 28197848.23 28735612.02 18268184.45 16619936.93 11818799.33 26124252.95 18832206.95 22594215.61 18562966.34 20703133.01 23585254.59 27134494.63 27561637.86 19269718.04 21576220.99 23749340.88 11600686.53 11175813.78 29757912.47 24449194.9 25673842.34 26588508.85 25304395.54 24591604.43 24496124.86 28375526.71 26095640.97 29746872 18805448.06 18140217.7 28697929.61 18663634.32 30691514.5 24913465.73 30157105.22 21730604.78 10164590.08 9651895.114 7567910.653 6893847.585 24310389.13 18610537.96 9858964.691 9841615.95 14902753.83 14459209.11 22557575.46 25949834.65 24487012.53 32283942.2 24511420.6 27460218.44 8828000.427 7973494.573 24857910 30438172.66 22937188.4 21243495.68 27854675.08 21322608.14 13797998.1 24276757.36 22763058.17 14898732.11 13761205.03 20226151.41 23031829.84 16798127.27 24452435.43 19334070.97 23932199.93 24804668.13 19771168.4 14870386.86 33903007.79 22287541.53 23869659.38 21186696.88 23851800.67 34067102.24 31474262.73 12338451.25 13257011.6 9549627.181 10786886.84 19525166.2 28348083.93 C08281 Docosanoic acid;Docosanoate;Behenic acid M+NH4 Unique InChIKey=UKMSUNONTOPOIO-UHFFFAOYSA-N 358.3678 25 4 358.7523_54.9 0 1703196.311 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4079330.934 5280289.412 1712044.385 2042779.263 2301899.856 4327439.458 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2124195.325 2499918.915 4043076.986 2889178.711 4506656.196 2480829.999 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2874370.843 4381985.94 4809902.225 4769148.447 2749310.417 2475552.441 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3792401.144 3608881.533 5985124.123 0 - - - - - 358.7523 54.9 4 358.8338_49.4 0 8809300.398 2803165.76 2033887.438 0 0 239618.0957 411010.3528 0 207554.4774 0 0 0 0 0 0 0 0 0 0 0 227400.1635 0 0 0 0 450958.8499 0 0 0 0 0 0 0 0 0 0 0 0 0 565011.8551 0 0 323112.9264 0 0 1704685.015 0 6828898.784 8797714.819 9261574.456 2326454.254 0 1054146.193 1234703.497 893056.7255 982280.4694 0 0 0 989687.4665 0 1024604.155 3297575.047 1349455.035 981149.8868 745020.5565 989442.1189 0 0 817996.3089 826550.1301 0 521114.0506 1244272.054 0 0 844899.171 0 1051476.259 622527.5609 1060807.517 1256293.656 0 1270174.122 0 0 604654.411 790576.449 1073390.242 1143977.628 0 692189.0364 0 1744061.966 0 3754945.405 10309639.61 0 0 939576.4147 995315.141 369215.2148 789043.4558 0 2233711.78 901052.8435 1265784.103 0 0 0 0 0 0 943701.7628 0 1296978.951 1590835.937 0 0 817067.729 756475.9875 0 0 0 0 1828108.521 0 0 0 0 0 0 0 0 1810894.079 0 0 999058.6511 222039.6498 483605.1184 646407.1642 0 246358.561 8036720.746 8228466.887 445822.7314 0 1046501.76 0 1036237.987 1009013.723 2078666.98 1137223.041 1345824.078 569841.4487 0 0 0 0 593921.2264 919169.023 0 0 0 928528.742 0 1302131.653 1036423.063 1307140.276 0 2376540.5 749700.742 1320759.999 0 0 971248.0714 1215992.452 0 0 0 0 1608723.27 1244238.973 527756.5111 837297.0559 630800.5364 1900398.546 0 5167168.944 0 - - - - - 358.8338 49.4 4 358.8419_65.4 2095617.214 16547454.86 7822566.663 9350496.73 1163406.569 1217792.941 2756029.573 2379921.88 1180479.29 4150640.092 2738656.316 3398391.058 990895.411 1265158.6 1293994.841 2304327.473 1159262.007 2907280.037 1492792.056 1094149.862 2705589.719 4234147.314 2076349.814 1371575.094 1902832.504 1122210.362 1983436.348 1226633.304 2491422.046 1109810.58 2295138.026 1428257.093 1292209.096 1170747.082 1483135.623 1959672.477 2391998.779 1518388.68 2638102.574 1346115.895 1706001.612 1210201.725 1685938.179 1301027.112 1096112.589 999877.8226 7073745.787 6850075.032 10813058.3 14290728.56 7306935.091 3875946.788 1479847.811 1877626.875 2489440.807 2188775.258 3896128.659 2304514.45 2060484.261 2394729.243 1911252.682 1969882.51 1453281.134 3756232.725 1864399.224 1846469.54 1490043.658 1877025.532 1458406.616 1392998.183 1677370.446 1635021.36 1594010.662 3662700.281 1648528.396 2248033.797 2734282.923 1422957.773 1373820.198 1366084.841 1641207.745 1851092.889 859605.5702 1225695.517 1620911.08 1123548.127 2412978.605 2191723.437 1579238.6 1121327.871 1694036.245 2683342.459 852449.1292 800349.6918 9139911.835 10475218.49 13212466.88 13578848.95 9790354.258 9789291.066 3992887.663 3491688.672 1247226.428 2059637.708 629689.395 1116930.926 1040435.423 1383779.195 999547.794 235376.7801 1329025.42 2108430.287 2106120.068 1909091.681 1507252.248 1878642.48 1386371.806 3457547.866 2502297.592 2118710.222 3024585.031 3638400.692 518885.3402 921014.4059 1427318.166 1104114.698 3081774.532 5232208.865 1062825.607 834267.5294 3415088.177 1000775.513 983779.7305 591200.4843 523279.7053 1408352.884 1542492.45 2004863.419 1461152.444 1832990.802 630857.1762 491798.6888 8686191.966 9292030.269 12420014.15 10599981.33 9916024.165 8304682.135 2865819.169 2987675.681 889726.5334 875427.5207 6205760.868 3940227.479 314520.7851 1611892.925 569868.3883 318448.467 1881077.44 2320115.684 639480.1976 794929.2807 6092844.369 7059882.126 7864009.293 2070225.09 970519.5311 3252643.201 4381050.241 1643296.957 2045250.914 336035.5521 2155761.435 1869783.358 713107.5353 190997.5486 669561.8124 1951339.023 194928.316 328349.3472 971712.5372 1227921.363 696740.863 1340918.811 719839.4078 2012904.166 2383788.054 8955011.879 8546408.45 10214559.93 0 - - - - - 358.8419 65.4 4 358.8908_68.7 0 0 0 0 1526794.901 2053579.048 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1186734.748 0 567781.6982 0 1806931.838 539018.5825 1094222.788 0 0 0 0 0 0 924208.6283 0 0 0 1136603.545 0 0 0 1052357.469 0 910281.7544 916443.4013 0 0 0 0 0 0 0 0 777695.9892 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1360946.845 835547.6275 419346.0286 0 0 0 0 0 0 0 890505.9769 0 0 0 0 0 0 0 0 586213.5714 0 1686270.039 1057475.808 1179469.089 0 0 0 0 0 0 869218.8804 591430.5048 0 0 1033912.103 593591.4507 0 997681.8219 1839475.203 0 0 0 0 0 0 0 0 0 0 410586.7495 493983.2716 1195999.126 538704.3801 413530.2942 0 0 0 0 0 0 0 0 0 606486.297 0 0 516877.6529 0 0 618897.9396 713024.4512 1011058.858 0 3940622.507 0 0 0 0 509741.5255 256239.0593 991368.5887 0 0 0 1178224.867 0 0 0 0 0 1525451.469 1271226.769 0 0 0 0 572148.5733 0 0 1657507.764 272134.5682 0 0 0 3235093.272 0 358571.7157 0 0 336553.3381 0 1325065.586 0 0 1902775.569 1159861.134 594752.9458 0 0 0 0 - - - - - 358.8908 68.7 4 358.9237_64.5 0 0 0 0 2308692.772 2719918.192 0 1179290.073 1637184.358 1440722.443 993783.7171 0 841082.5477 1729938.115 0 0 545716.7565 0 677877.6546 514282.5459 0 1818647.398 0 940506.3249 0 0 0 0 0 0 0 0 3939840.738 0 0 0 0 0 0 0 961184.6606 0 1845332.89 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1520189.279 0 0 0 0 0 0 0 0 0 0 0 2319669.065 0 0 0 0 2058092.176 1355079.31 0 0 0 0 0 0 0 0 0 0 221964.9937 0 0 0 1205540.377 0 1175699.649 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3236604.327 0 0 0 0 0 0 0 1814091.398 0 0 1653450.948 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 846787.6957 0 0 0 0 0 0 - - - - - 358.9237 64.5 4 358.9342_63.9 7843884.273 21544966.45 0 18718840.8 5601451.742 7969005.451 1267041.634 2348186.124 6613752.744 4244471.816 3912963.983 840784.7357 2503161.299 5099300.884 3242528.218 7864707.678 4645757.916 3034869.419 3587103.224 0 0 9351573.532 3452085.136 3362748.468 4758305.905 6051439.801 0 4790105.054 5360043.469 4618519.373 3505812.874 0 2951460.554 2782459.544 3914285.869 0 20292409.89 2892279.542 0 1870417.027 0 6846612.588 4668186.152 4167879.236 2397529.573 5826190.161 18991636.98 20036333.06 20022503 20692035.63 17360902.95 24101015.18 3149707.692 3768394.529 2494876.603 0 0 0 2291623.931 0 0 0 2448632.395 0 2402252.036 2184613.072 0 2150034.562 3672477.198 2064309.107 1981608.473 0 2611471.785 4509770.546 2407271.95 4026401.904 3466813.798 0 0 1854012.966 0 1852706.45 0 2657446.382 2644412.503 0 0 2664276.778 2575123.305 3770158.089 2065395.242 2435384.16 2429373.11 2755374.191 14807481.83 14414984.45 10035120.51 22623689.21 20071167.53 19248766.42 1769601.313 2317004.19 0 0 2017075.616 1419273.334 0 1671516.472 0 1509349.341 3112173.219 0 2483882.336 0 0 1581183.644 0 2292733.567 0 0 1839989.838 1663496.626 0 2681041.057 4591530.837 2576676.137 1956118.3 2730023.134 4486665.585 2664517.093 1543999.066 1091596.285 0 0 4160547.964 1823799.021 0 1202038.153 3003991.182 2360759.93 1621663.593 1781913.676 18814617.27 16917987.81 21762965.8 23956019.58 17472659.88 15415019.73 1715541.905 2503751.859 1852760.825 2024948.021 1584737.859 0 0 0 1785835.122 1944852.13 1007068.53 0 3347336.084 2243207.064 2161606.013 2961536.912 0 1784036.974 0 3708847.738 2186395.192 3974312.126 2198621.326 0 2059373.183 0 1578036.346 3455199.546 2752890.04 2065031.687 3244362.229 0 1579812.621 0 1804604.369 0 2537690.53 1684909.539 1877134.246 15264189.81 15545940.19 27229891.28 2290165.989 - - - - - 358.9342 63.9 4 358.9459_64.2 0 0 9166861.855 0 3437667.678 5540015.708 1667965.374 2589988.673 5133375.993 2972700.734 4124321.967 3802146.686 5098760.548 4523257.704 722271.2123 4194240.047 3780794.448 1511149.255 1354778.024 2441890.679 5010948.715 3517550.002 3833775.636 1572337.402 4450715.371 3261305.843 0 5062234.872 2636351.002 0 0 3054993.586 2263926.922 4806115.083 1319370.473 3260395.538 3306887.738 3136043.004 3243016.977 4412593.141 2532061.387 4626280.272 4975687.94 2344428.414 1505940.999 5508661.259 0 0 0 0 0 12226973.6 4771673.399 4102042.496 2488120.905 3180734.739 4064206.211 4134457.633 3006759.57 4899336.364 3467454.944 4041013.785 2904128.578 3480748.119 2025421.642 2177136.582 3320503.278 2938146.272 3032674.426 2768359.495 2438915.623 3883500.959 2640322.944 3602740.964 2224426.767 3780922.183 0 2930640.767 2525958.451 3234307.512 3108658.274 2976586.448 2230978.255 1825763.688 1809726.768 4258394.837 4170822.028 2540028.815 2836564.649 2437078.472 1679401.031 2170521.021 1961232.592 2061894.757 0 0 0 0 0 0 4203633.752 2136975.932 4634556.978 4807078.307 3723080.425 3186311.713 2725800.218 991152.61 2362401.317 3943084.517 0 4992129.978 0 4478470.958 4882056.436 2026075.843 0 2362034.084 2673633.607 2269546.569 4667425.972 3134108.27 3369813.477 0 2157519.324 7570729.814 2189106.253 0 2172012.848 4127719.666 3165508.332 2953947.895 10849226.27 1423646.597 8140033.87 2946973.173 4954856.352 2555920.747 3228026.803 2212226.777 3445276.917 2056029.18 0 0 0 0 0 0 3319577.238 3149337.619 2573170.306 544115.1506 5605607.304 3384154.243 6635995.159 4259944.413 1494950.941 3082981.216 3930735.768 4630001.116 997416.8591 4169898.121 4199781.65 2442816.051 6270869.741 3236119.012 4646631.036 4403455.271 3328156.003 2669653.553 759465.3171 3024721.429 4174397.522 4884038.322 3511845.803 1214965.822 2633187.081 3215063.326 790406.9445 3022308.772 5693548.924 527425.6823 1947159.974 3010721.229 3882708.646 1838109.522 2274160.858 0 0 0 6779481.046 - - - - - 358.9459 64.2 4 358.9795_50.5 0 0 0 0 0 0 1823502.156 1414715.406 0 0 0 0 0 0 4642215.101 0 548910.6538 4518142.755 0 871346.2925 0 0 1377373.98 3315428.17 0 0 1441321.964 2262125.756 0 0 3474275.451 0 0 0 0 0 0 0 2706352.394 0 0 0 0 0 0 0 0 0 0 0 0 0 2389113.191 5135692.498 1949954.168 2332940.912 2372609.512 2899630.011 11819345.65 2052163.839 3784647.722 10706069.12 539204.232 3195503.747 1367572.566 1882652.246 1682611.116 857708.955 3074443.06 892974.795 2523498.231 2053666.381 1974968.782 3287830.69 2216296.059 0 3427629.257 1624147.801 1044828.385 3586030.952 902262.2168 1874655.233 1809062.65 4491557.519 2999698.606 13472509.94 7395237.973 885114.9346 1066956.39 176640.9573 1423550.589 3123992.52 2908612.708 1643168.791 0 0 0 1892111.294 0 0 1932720.81 1978251.047 1301518.496 3808222.276 7378954.698 1141548.988 6759258.481 3420653.495 3916889.973 0 1952269.48 1701128.681 0 3077531.189 1605842.789 1883959.27 2990935.189 3454936.322 1073534.52 1730091.23 1828693.801 2572778.816 3387052.991 1126873.398 6928218.062 1925785.563 3046581.434 0 0 0 0 2231812.42 0 7642504.7 0 3943887.682 1168714.887 1709371.887 0 2705434.724 2144672.063 2828448.972 0 0 739760.8652 2264784.705 0 7409002.008 2116423.77 1956118.041 2501868.28 2680155.953 1799825.934 2034975.126 2395085.203 1173134.17 1515182.076 4847234.893 2642776.193 1645178.005 3840358.003 0 0 3928848.13 12378002.71 2687393.053 1754512.032 1905119.843 1988427.348 2467534.704 2458375.353 1879558.345 4142490.551 1644985.854 3878573.222 0 9838468.129 2355977.076 0 3391987.587 3871635.738 5116906.345 2595439.26 1546299.356 0 2721586.726 2124496.33 1323873.095 0 0 3306013.867 C18654 Chlorfenvinphos M+H Unique NA 358.9795 50.5 3 359.0913_77.7 50245714.95 3702207.47 5900292.7 8614566.844 117518611.4 116685085.5 48021449.98 73394473.91 92144408.5 130293567.2 133473681 133954779.5 113093778.6 104883190.6 79532106.23 158660764.9 97445964.32 50074867.04 93986604.43 92192015.47 110342225.1 175448966.2 74073516.68 102944873.4 114884116.4 121010561.4 93921853.41 104281018.4 158928496 119963574.1 117777769.1 101343388.9 116540542.3 142672981.1 130464203.1 95815636.16 123931599.2 150594285.8 89460537.94 112584540.8 147202430.1 185482431.2 158948659.3 164295304.2 122511195.6 117419799.6 11941429.13 13936318.61 11445772.48 19897405.4 24204153.43 25310774.67 38505489.8 37310570.89 99918052.99 61616036.67 95047642.55 85429157.49 84387332.78 135413355.8 91032541.94 114472760.3 176718435.2 115183466.9 117918429.1 83845222.46 66398360.74 137988191.2 120502636.7 144932553.7 111363883.3 95502941.78 36787924.98 39256576.08 134495698.3 155017769.8 118550264.4 103691930.2 97373115.22 135047934.4 139579735.5 113861500 142069548.5 203579335.4 120520691 189141949.4 127551865.9 114627481.3 104768086.2 169420564.9 82069699.56 124267766.7 99655488.77 95827410.47 24108042.36 25031918.71 20675431.36 23374870.75 30066167.04 28753767.87 36881792.77 34971387.06 123994791.6 74967536.78 139845817.4 91517260.2 123386240.4 98727822.34 110920167.1 79271200.36 153839420 87944037.18 144081743.8 117847165.2 95642635.95 100362763.2 96114556.05 118104395 119239745.1 119532389.3 33444776.42 33783289.77 131495693.1 123107863.5 163643265.4 127581997.2 122883490.5 114311118.4 217393074.6 173217304.2 135317603.9 119836406.8 148538616.8 86590492.72 207316167.2 97474503.21 98251834.41 122258042.1 131691308 97924809.19 79340580.1 79183581.72 28290076.06 27331350.39 24881423.32 32178516 39562270.56 39162318.89 40775725.49 41708640.71 96802146.66 67629213.93 71664503.32 66215133.04 111531401.7 118594291.4 116261403.6 126882931.6 99228909.73 122979311.4 139652422.7 180613306.9 111608092.4 114701545.2 106815254.2 118187157.5 96790909.27 41251187.81 40983658.25 132685549.1 129211073.3 135979960 63961859.9 111385879.6 161139395.7 219929069.7 129147754.4 102305924.7 171613469.5 114759192 139432778.8 120568241.5 129216488.9 123107578.1 152455689.6 84882414.22 80818481.51 39291026.5 38707681.98 34301553.79 93253965.44 C08554 Miraxanthin-I M+H Unique NA 359.0913 77.7 2 359.1928_33 4118963.525 0 0 0 730975.2815 0 18487973.39 31499606.64 43100357.17 13502929.16 14554968.61 1792516.511 31445213.23 17038842.87 34329497.96 9677877.512 10219555.35 16145316.27 12098651.66 19355780.42 2273239.566 2641041.457 3526029.854 18371037.09 0 0 0 1904747.182 12350458.53 8978304.591 41635953.7 25024851.35 33018334.92 74534473.68 32344515.87 22028122.66 33139107.17 23140665.37 9918984.544 36888227.78 24637155.79 11082570.92 38155982.32 28027747.25 0 0 0 0 0 1597398.563 0 0 1716225.725 2108348.644 18417602.26 3770141.83 3920925.301 10859286.19 7317189.504 33622506.12 7566942.742 36717846.3 9062117.368 11588494.12 14571075.46 21852220.32 86510047.91 26048086.04 2490059.105 24425270.02 13007447.1 26160536.73 2081545.665 1918344.595 7895726.785 38782262.53 5916530.459 23381925.33 4027660.391 2304479.278 24627863.13 26066279.72 13458577.89 5746184.604 61462590.82 28470547.21 27031195.83 38845273.66 16199003.37 22413007.08 28880789.84 4634967.691 1811399.391 1665641.814 0 0 2681073.401 3350203.65 0 0 2886930.323 3080166.102 12116339.4 41544361.17 29137606.93 18664188.75 55991342.2 13699580.67 58757732.95 38296665.06 4120539.355 15377298.27 13475454.86 8334998.868 6273034.122 12502793.37 43359762.75 10381312.06 10756495.35 31784754.87 3039816.015 2940139.283 23616642.6 57104641.06 4418036.587 5089400.207 4223393.472 43568307.17 42897774.8 3842830.626 17232302.65 24684388.52 11428905.07 41127366.8 51124115.32 20824554.87 12000970.8 21957136.05 4597814.19 14152845.48 2888226.94 2727647.335 0 0 3116496.554 1280667.066 0 0 2141596.405 2795450.022 38655813.65 35542180.19 35668244.09 49497357.7 17243387.18 39108404.87 14907949.3 27399019.45 26139642.62 38292281.92 28593535.93 12287817.43 4705996.292 4895697.146 6323364.231 9668651.026 3840194.379 2645494.091 2494722.1 45525762.42 3824915.544 9713716.271 21154872.99 9398623.944 4666221.811 14298535.84 16559300.56 2371271.252 4650110.982 4623652.083 3103725.688 4043081.964 25642937.99 49021707.13 50689833.8 1874667.301 2300609.351 0 0 1575803.57 5211812.435 C00410;C06392;C06803;C06972;C07578;C08809;C08998;C14661;C15158;C15260;C15342;C15402;C15468;C17983 Progesterone;4-Pregnene-320-dione;1617-Didehydropregnenolone;Acebutolol;Dronabinol;delta9-Tetrahydrocannabinol;Tetrahydrocannabinol;THC;Cannabidiol;CBD;Spinoside A;Cannabichromene;CBC;3-Methoxy-19-nor-17alpha-pregna-135(10)-trien-17beta-ol;17alpha-Ethyl-17beta-estradiol 3-methyl ether;3alpha-Ethynyl-3-hydroxy-5alpha-androstan-17-one;5beta-Pregn-11-ene-320-dione;17beta-Hydroxy-2alpha17-dimethyl-49(11)-androstadien-3-one;9(11)-Dehydro-2alpha17-dimethyltestosterone;17beta-Hydroxy-7alpha17-dimethylandrosta-14-dien-3-one;1-Dehydro-7alpha17-dimethyltestosterone;35-Cyclo-5alpha17alpha-pregn-20-yne-6beta17-diol;Istamycin KL1 M+2Na-H;M+2Na-H;M+Na;M+2Na-H;M+2Na-H;M+2H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+Na Multiple InChIKey=RJKFOVLPORLFTN-LEKSSAKUSA-N;NA;InChIKey=GOEMGAFJFRBGGG-UHFFFAOYSA-N;InChIKey=CYQFCXCEBYINGO-IAGOWNOFSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 359.1928 33 4;4;4;4;4;4;4;4;4;4;4;4;4;4 359.2042_100.3 0 0 0 0 0 0 520960.006 0 0 0 0 0 0 0 0 0 0 0 0 0 418499.4537 0 581715.2013 489877.4331 609943.4445 602395.2161 0 463303.4071 0 0 0 0 0 0 0 1439520.22 149887.0557 305911.7742 606212.6632 408440.8874 901597.6467 630253.646 802822.3169 738744.7376 619747.3561 401110.2137 1016531.534 1078217.198 453073.5868 106446.5787 669533.1148 409360.4229 275831.5633 220034.6975 472149.5907 873860.9886 595614.0703 810808.0008 512487.5254 326796.4523 591964.4225 471943.2804 619705.239 776837.1756 1563722.196 981538.1216 844299.6326 975755.1733 707399.6111 588104.8393 1126846.768 668076.2548 971514.9377 617889.9726 738062.7165 651304.9797 680572.0305 613734.4364 756399.939 602596.9795 876559.5001 821641.4302 409086.2214 299400.3651 876719.6707 890062.2741 698729.3083 484636.6328 509570.1801 719614.7588 871571.1428 897065.287 489134.2618 506310.0829 273035.4994 93116.16932 331642.4358 198469.8671 97609.7365 86683.54978 536142.0796 1111900.468 572908.2723 380354.6954 582458.8629 912626.0753 878329.0796 765526.5157 927670.4554 455433.3474 628916.0298 1027183.64 436487.2839 304241.7884 670683.646 536101.5607 664041.8211 790014.8685 907171.1675 1153246.934 706029.6308 842087.5862 267904.9324 736364.7787 606141.9538 641887.3977 551125.886 839649.0853 807000.8814 959342.3176 359967.1415 150716.5047 423744.2953 811000.5877 797357.9978 438689.6293 764714.5006 922806.1413 1114716.327 1061499.053 131484.7626 186768.5006 543530.8438 450780.2227 426756.814 755334.5538 627847.2585 643730.8007 853399.5259 993217.4459 601374.3836 633420.3671 478950.8103 554876.1944 571962.717 257632.2664 660538.7287 663352.3813 766408.915 518287.7498 1123931.262 582375.4541 365381.0628 914593.1963 447676.823 687847.3872 420794.2771 772512.4188 491734.4936 410770.9633 501398.527 545098.8963 647287.372 445207.3793 1022161.744 855411.8005 839580.019 968909.9965 614101.739 839177.5032 539919.4738 465784.7066 502410.906 186063.3093 393529.1586 454550.4961 477584.0225 550699.4077 584135.928 422690.5468 1162127.029 C08582;C09760 Bixin;Methyl (9-cis)-hydrogen-66-diapo-psipsi-carotenedioate;Kazinol A M+H-2H2O;M+H-2H2O Multiple NA;NA 359.2042 100.3 4;4 359.24_85.5 9178516.349 4052422.968 1130604.92 0 877571.3187 956608.0317 1233972.762 1169871.643 0 701653.4813 0 1333966.337 762454.9994 1230352.68 818226.7543 1300561.611 942678.9716 1373993.779 0 925858.3068 1268975.289 0 0 0 0 819064.1593 0 1299462.148 1313632.014 847287.2856 0 0 1371604.714 867179.9169 0 1534276.231 887026.7306 0 1341934.493 1345604.19 1126193.09 0 1340025.907 2062624.808 1257983.166 1111108.648 736609.4633 1091162.523 0 0 0 0 1686137.728 1714008.758 3913239.791 907753.2859 4261918.016 2231888.358 2220752.057 1132225.357 2462301.271 2989801.14 1879651.379 0 0 2138323.042 1237278.537 1454148.229 1919060.371 2100431.389 0 1538523.255 1575246.518 2011348.822 1884104.07 2230769.195 2922159.972 2887623.193 2673375.626 3348401.533 0 0 2609169.054 0 2017328 0 1576121.286 0 1741459.829 2434750.438 0 2131349.294 1879115.104 2767759.948 1696448.924 474225.622 1212733.194 0 0 0 1161116.094 992902.2639 0 2378371.512 0 2878978.464 712130.0351 0 0 2030088.864 2661627.134 2897906.546 0 3945194.579 2541969.853 2838567.383 0 0 2526650.085 2123653.495 1043400.18 1553400.622 209489.7576 0 1638509.36 1710824.54 2680102.23 3610691.255 0 3955577.241 5234205.149 2392506.998 846436.6064 2687809.31 0 1961185.916 1332726.586 1942998.375 2920284.325 1802046.88 3097840.07 0 1712277.402 2968721.181 2700479.282 0 683470.7661 0 1809890.57 1850433.365 2544391.837 1020765.305 1592324.503 0 2661125.367 0 2914662.299 0 3003598.836 2723427.925 2966629.658 2739126.178 2036692.761 0 0 1692656.872 0 1176390.587 1440358.626 3272919.003 4414580.596 2910268.828 0 0 0 1295431.934 2402924.241 0 0 0 0 0 3398419.242 4841765.068 4806333.22 3962322.541 1845799.521 1860559.352 1189248.077 0 0 C14259 Stanolone benzoate;Dihydrotestosterone benzoate;DHT benzoate M+H-2H2O Unique NA 359.24 85.5 4 359.2457_31.6 0 0 0 0 0 0 0 0 0 2132559.791 4617872.686 0 0 2259494.253 0 0 0 256611.5899 0 0 0 0 0 0 0 0 0 4452449.916 0 0 921291.8725 0 0 0 0 0 0 1796703.917 0 0 384354.5608 2206369.067 0 0 0 0 12643414.49 0 0 28643407.79 0 0 0 0 0 399242.4295 0 0 0 3457985.692 751705.0514 0 0 0 0 1037868.209 0 1342815.157 4069523.176 0 933798.3976 739192.8294 0 0 642775.761 0 794735.3181 736725.4463 1287282.125 0 5004992.711 5668200.849 631070.9669 4370971.634 915173.5468 11044372.96 3086475.774 9427136.446 0 2957500.814 0 1808047.262 0 0 0 0 0 0 0 0 0 0 0 0 11716071.14 813935.9904 1644930.112 2768706.029 3140888.53 0 0 1024794.832 0 1473738.399 0 1809539.062 1321954.431 0 4452969.425 556096.3307 0 0 2356716.305 0 1142854.69 0 1107258.228 0 0 0 1826222.077 0 3617196.414 1638686.417 0 961306.7165 0 0 1222186.364 1966355.713 0 0 0 0 0 28053059.58 0 0 0 0 1390235.637 0 0 5544402.892 1400097.466 0 0 0 1514959.883 0 1766396.674 1838421.604 0 0 0 0 0 0 0 2221501.537 1159342.868 1452992.786 1320456.273 0 2163893.369 3723203.226 1533317.695 1826911.271 0 0 0 1521671.03 1456556.426 1369020.914 2947649.405 0 0 0 0 0 0 C07230;C08067;C09856;C19250 Molindone;Butenafine;Carolinianine;Hexamethylphosphoramide;HMPA M+2ACN+H;M+ACN+H;M+2ACN+H;2M+H Multiple InChIKey=KLPWJLBORRMFGK-UHFFFAOYSA-N;InChIKey=ABJKWBDEJIDSJZ-UHFFFAOYSA-N;NA;NA 359.2457 31.6 4;4;4;4 359.3154_26.7 2272124399 1309724942 857084996.8 816651818.4 1033610461 987784831.8 1803593709 2054202173 1980047866 2007435738 1689642826 1815572321 1510791035 1615793482 2145745056 1836687689 2009773043 1932593438 1759326823 2188288339 1756339442 1698516812 2099320070 1857885254 918350288 936369853.3 1830119198 1607321752 1783304482 1178795340 2006876234 2066599575 2220930156 1997749297 1815241826 1024197479 1885241930 1139558436 2115383642 1952693347 1895957541 1371541520 1597029234 1317633365 839431089.1 914415533.2 710493502.6 693744826.3 1177734347 1142504424 579390056.4 519369055.7 857989303.7 976279137.1 843883780.2 1708997101 1667127722 1713736804 1736342097 1583385554 1838153859 1520555853 1546209614 2011786158 1677022793 1980758813 1844109130 2095023541 1900354402 2113099663 1866690815 1955038836 1087133042 988859986.2 2018382123 2174003889 1837447890 1715226951 1737551117 1602830583 2048158112 1924519949 1628259716 1839093083 1899584859 1971506977 2020522818 1933609625 1694869193 2069114185 2129128679 1975932607 1080209182 961277394 590046559.7 600129490.1 1330344428 1453800194 606978006.2 624093798.7 852232918.6 893583161.3 1822570488 1859863255 2120637116 2066471020 1759831106 1759957077 1635804312 2144648441 1457114574 1633473355 1623574249 1611392372 1622709276 1658169611 1984819888 1702985909 1681168501 2012294594 984435092.3 950581365.6 2098366960 1976184952 1988117484 1784475172 1850304400 1783921542 1939016175 1957243726 1960919532 1952835823 1728153135 1776926499 2089674460 1735730206 1905904110 2052761640 1973010033 1739896612 826321581.1 726489384.4 520716444.2 498831000 1470846406 1119096669 636840282.9 680488899.2 1008445415 1059161342 1784402243 2188728099 2039606321 1895691676 2038868165 1995495231 1365672924 1261746531 1773870446 1963979276 1754919103 1701663872 1809689237 1527759463 1666176092 1788508349 1942789784 1070610878 983012327.6 1875775514 1731290715 1470885478 1853652107 1696920151 1558803208 2083043281 1764092685 1717595949 1211079716 1899236739 1859814340 1882140734 1914626228 2223142278 1851648092 842312923.6 980580634.7 656908998 672705531.5 1200275030 2109155270 C10777;C10779;C10786 (-)-Ormosanine;Piptanthine;Templetine M+ACN+H;M+ACN+H;M+ACN+H Multiple NA;NA;NA 359.3154 26.7 4;4;4 359.3711_24.9 5417707.277 4827733.815 6740652.31 0 3901145.853 4321931.352 0 0 0 0 0 0 0 6926631.489 0 0 0 0 0 0 0 0 0 0 3865303.407 4315053.102 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6034083.879 6963016.338 5223220.371 6442926.429 3798137.033 4983394.426 4943573.977 5843633.523 5109609.251 3847494.038 3929522.312 6296868.483 3001393.616 3306465.543 5684881.24 6063493.698 5576908.494 4978445.762 3948063.866 4614738.355 4096895.479 4535725.942 3877394.603 0 4236249.433 0 5120598.761 7994730.887 4863307.973 5478632.891 4304516.063 4936632.724 3572423.669 3420832.758 5316214.48 5747154.854 4809835.464 6183110.195 5169258.29 4455006.132 4888892.22 5527257.124 3588420.664 4557247.616 4959460.193 4665001.173 5074043.632 4946585.836 5310166.445 6537177.999 5252392.301 4663875.267 3641789.065 3248322.425 10792237.96 6760070.976 4914857.603 4932830.154 4683260.791 5015928.036 3598486.402 3303053.18 4674985.805 4633669.848 6018894.329 6172539.755 3943752.797 3696231.898 2028427.071 5857695.443 3616948.562 4924867.868 4536693.026 4197010.593 4663881.353 4336334.101 5578144.477 4413620.284 4941039.335 5140077.487 3519671.868 3084966.45 6269268.35 5337547.971 5303308.177 5293698.924 5237822.983 4899669.567 5599806.946 5550300.634 5289144.191 6112709.16 4316961.327 3708296.775 5936850.166 4300113.481 7028575.937 5715232.601 7032608.558 4697279.339 3177054.348 3061322.822 9814939.807 6179198.261 5222588.451 3850908.063 0 0 3585868.948 4093849.494 6416934.037 5283370.231 5690542.677 8428871.958 5039307.197 6672694.017 355753.75 822967.5296 4459101.4 6900966.903 4794210.002 4516900.079 7541049.602 4333564.154 2937685.635 5682291.379 5343618.342 3305029.511 3623833.496 3257128.65 4877219.574 3473543.732 5965580.798 0 5124982.328 6288473.036 4900616.215 2965330.012 0 4925894.2 5827611.887 3462179.775 6799207.681 8540753.372 8730223.051 2635027.884 3244680.211 6967462.33 1079597.239 4433722.775 7402838.167 - - - - - 359.3711 24.9 4 359.439_26.5 6819802.545 2429715.901 0 0 1048038.545 1652122.981 4262475.004 5232054.087 4355381.528 4391335.058 3315410.81 3823114.024 3418817.518 3469148.113 5060052.876 4044203.053 4565300.524 4701605.455 3755582.04 3753109.171 3775327.858 2448144.667 5804855.364 4035869.121 821153.2183 639654.1055 3684908.697 3401324.457 3188190.731 0 3793259.333 4641691.359 5095622.342 4491733.108 3613118.486 0 4685869.218 1499561.877 5384768.726 3870887.961 4413761.63 0 2822575.611 1785307.613 491150.1376 0 0 0 0 2041276.829 0 0 708693.9647 1421554.377 0 3908867.472 4801552.79 4387191.464 4417538.462 4361715.747 5224672.385 3363673.687 3413040.96 5183715.116 3227961.83 6771862.364 4522795.595 6177822.227 3643217.429 4256420.246 3039171.689 3659870.684 1022796.348 672824.1662 4881478.823 4798427.261 3705624.71 3479758.018 2408981.74 1864745.314 4195985.974 4204427.706 2570915.279 2650183.889 3867159.811 2929557.926 4497456.379 3578327.285 3167324.649 0 5088053.712 2849465.876 796711.9898 0 0 0 3275764.494 3207946.188 0 0 2248843.509 2375845.778 3545086.592 3750697.458 4018247.635 3933609.632 3462029.493 3178280.197 3325899.023 3960936.216 2810842.771 3279163.693 3361196.697 3510131.391 3301572.386 2989736.672 3806209.973 3373582.895 3303487.667 3639788.915 2571943.034 2238731.928 3638750.732 3671314.494 4248248.817 3651037.194 3485474.817 3248232.312 3679964.986 3598208.335 3732697.105 3469351.359 3277987.056 3559476.268 3870604.624 3336137.963 3378757.059 3652613.44 3804550.522 3770852.945 2246793.99 2023086.474 0 0 2940359.622 3133940.916 0 0 2102798.95 2229771.877 3432548.568 3990220.685 3946951.318 3455424.745 3968418.406 3885390.664 5238167.057 0 3331858.105 3766633.96 3611261.028 3163498.787 3610154.154 2875096.739 2783841.895 3676215.05 3699132.361 2022353.119 1973908.031 3986975.533 3401993.288 2595060.152 3470506.575 2823880.389 2745552.099 3606801.239 3252016.023 3230762.762 3161357.28 3335040.026 2756184.338 3453640.354 4053833.949 4027016.406 3165587.773 1818068.009 1785326.517 0 0 11058429.94 3755389.473 - - - - - 359.439 26.5 4 359.8797_48.4 0 0 0 0 0 0 0 0 0 430553.081 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 563777.5686 0 0 0 0 1444774.801 1510721.379 0 0 0 0 0 0 0 193838.8736 0 0 0 0 0 0 0 0 0 0 0 0 958254.9195 0 956824.8584 0 0 0 0 0 0 0 0 1403658.547 478894.6533 0 0 1838979.96 0 0 0 558156.4999 1353308.433 1687613.978 0 2417013.679 1208479.901 609011.5983 0 0 2956752.149 348082.0492 1021147.41 1276483.388 587990.6502 0 1325356.722 0 1222431.828 0 0 0 0 0 735916.2479 0 0 0 0 0 279497.1395 2598153.558 338951.5547 0 191078.0354 901030.5918 0 831258.6057 0 3435603.201 887451.055 452385.8678 1405658.465 1412048.912 895182.1863 881895.2156 865677.0762 0 0 1039518.345 1084010.744 1680936.894 1818371.669 975645.9556 631311.8898 1891759.746 1349935.158 238126.0939 694198.3674 2939010.527 892948.8995 623744.6991 531004.8186 670298.9917 632589.0719 558926.5727 0 0 0 0 0 0 2028411.328 0 0 0 0 0 0 0 0 0 212601.6065 0 0 0 918974.8867 0 878217.8291 0 0 0 2854959.292 1488808.743 0 0 811259.4271 0 558074.7264 447075.196 0 0 2464860.876 0 378019.6984 0 1732727.673 0 1901962.179 591617.3448 0 89099.36185 0 0 0 134390.3525 0 0 - - - - - 359.8797 48.4 4 359.959_68.7 2187333.559 715729.9763 659644.3632 606002.2324 778961.78 815967.4437 542163.2377 0 0 0 0 0 975805.1991 453049.82 230544.0225 294692.5637 0 0 0 224414.1474 0 549508.6757 964397.4969 179366.0891 736318.3176 579253.125 500578.5207 456756.1103 241888.6707 0 210304.205 266396.814 3249987.579 362009.6183 263026.1459 7405007.392 344020.3048 366137.0263 262637.4637 341688.9389 313372.7465 385536.2438 346510.6687 0 587869.7298 562231.2465 587505.5788 665823.3005 1139984.601 3102725.718 1254215.228 2068604.246 830365.4233 375412.1661 0 0 0 0 0 1019411.897 427398.551 292490.9458 305981.4738 801197.5785 401690.8447 113021.9209 0 170364.5141 524042.8744 0 0 0 423829.6836 497079.2617 918741.6962 0 0 1797370.327 0 0 0 0 514489.8456 0 0 2978001.421 301891.0564 0 2524266.277 127517.174 0 0 975864.5058 1002237.377 1781448.225 1723418.372 1643975.314 808340.211 771999.7272 953144.8623 147110.0034 206394.448 0 0 1404241.987 0 0 0 354025.2705 0 0 0 4368471.212 0 0 3424659.585 0 1287898.551 0 0 1310254.309 1491163.501 0 183880.0445 0 4386930.034 0 0 0 1103704.184 0 150413.9514 341140.0204 0 853007.5566 0 1563635.395 0 0 0 527677.6286 669176.1233 855506.1305 645971.1888 1080809.179 745775.5503 1534751.041 2040256.482 41533.24388 294083.2647 0 0 0 0 0 0 1005769.244 156705.4287 52008.89324 0 0 203649.2833 0 0 0 961389.2831 0 0 92107.63497 5281770.901 0 5115885.672 0 0 0 0 1570744.009 0 0 0 0 1939752.591 0 0 454223.75 731327.6709 591473.8342 976851.0009 1610723.516 694811.7716 1910543.755 C19126 Oxapyrazon M+Na Unique NA 359.959 68.7 4 360.0443_108.4 0 0 0 0 0 1502636.93 0 0 0 0 0 1013799.375 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1425413.223 0 0 0 0 0 0 0 1958570.946 888401.8788 0 0 0 0 0 1731060.01 1544248.808 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1083118.976 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1188254.047 0 1161533.904 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 538861.7775 0 829329.4008 1828122.512 956008.8899 0 4946999.25 2289964.392 1978380.697 0 1232057.137 0 2234723.187 0 0 0 1058795.439 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 953948.3445 0 0 0 663988.179 1236583.474 1153686.776 3339305.075 2141693.979 1082223.772 0 0 0 0 0 904289.679 1804309.663 876114.1724 0 2168938.777 3450730.527 4238834.383 617228.7842 959162.5528 2826549.742 1143500.389 2990084.446 683430.4976 0 466438.1983 956228.4154 415666.3471 667397.978 0 0 0 0 C08427;C13830 Sinigrin;2-Propenyl glucosinolate;BMS 204352;Flindokalner M+H;M+H Multiple InChIKey=PHZOWSSBXJXFOR-PTGZALFTSA-N;NA 360.0443 108.4 3;3 360.062_61.4 569373.3191 779593.3187 0 1044432.619 2756480.99 2691052.276 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1210326.656 0 2067559.625 2063775.532 234197.5247 0 0 0 0 0 0 183848.51 0 0 0 397159.4649 1662333.797 734890.0462 1972077.304 1726960.662 0 0 0 2482955.14 878852.5202 663172.5999 273544.2633 736408.2848 799556.6432 1246471.843 0 241689.9717 0 0 0 0 0 319767.6713 0 0 0 359710.206 0 1563414.174 0 0 1167765.025 798436.5867 0 0 0 224854.2065 0 484739.1515 0 1315463.415 279519.1827 0 0 2220614.856 0 326114.4522 0 691703.8382 2305888.851 2621863.916 0 2619516.329 765175.6364 4342936.946 583777.4853 609444.9324 1065988.706 1144904.529 715810.4371 685829.559 1049831.263 1014556.62 0 0 0 0 2763228.054 3443617.957 3090333.245 1664898.588 0 0 264060.8239 0 0 0 0 0 810902.4295 0 0 136969.8413 187147.6463 0 0 0 0 0 5996507.794 0 0 0 1624991.746 0 465669.3731 0 647784.4412 827680.2011 0 0 453058.735 0 944470.3484 838790.5071 1148742.477 695215.4934 488306.4348 587594.2335 721191.7723 641907.5476 0 0 0 0 0 0 493687.5312 0 447029.5648 468877.4017 366841.4524 2653018.132 845954.113 870100.6822 0 0 0 0 0 0 0 485617.0571 392162.9742 0 1885906.284 435208.4298 1064297.709 2597193.61 4819808.678 1176668.074 0 1004943.093 668536.4301 369905.7532 610087.5597 2519610.254 3497279.632 913658.2057 861850.1737 709124.5677 724452.4897 729904.3579 1574259.59 C16634 5-Fluorouridine monophosphate M+NH4 Unique InChIKey=RNBMPPYRHNWTMA-FTOLQWCVNA-N 360.062 61.4 4 360.0744_74.4 2298774.004 2407706.351 2102997.13 1729081.132 1339848.373 978945.6182 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1442149.992 1531955.87 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3681702.875 1497986.324 2170034.34 2746377.075 3815164.669 3084629.608 2939633.666 3143332.738 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2301952.417 2412755.003 2729468.778 2163776.352 1972390.757 2315586.06 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2000281.984 2143251.593 2196282.052 2695319.015 2210825.818 1616857.858 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1382895.111 2349591.441 1601171.232 2521609.917 4158709.478 C14442 Fenitrothion;OO-Dimethyl O-(3-methyl-4-nitrophenyl) phosphorothioate;MEP M+2ACN+H Unique InChIKey=ZNOLGFHPUIJIMJ-UHFFFAOYSA-N 360.0744 74.4 2 360.088_77.5 0 0 0 0 1046343.944 889320.9948 532597.0849 589557.1664 690518.8177 1292172.179 1384865.57 1304542.307 2442694.695 1414417.484 966061.9661 1769046.271 978936.9911 423763.812 1025375.583 915989.4006 1240074.521 1738033.794 862134.5422 1143360.916 867110.4224 923227.6839 1386148.76 1236474.799 2209869.314 1060776.779 1005344.844 1013319.831 1784463.518 1452952.65 1377340.434 1380379.296 1433626.81 1502919.71 705608.8448 993723.0402 1054656.548 1312646.958 1772898.901 1594304.834 0 867944.3739 119270.1298 0 0 0 0 0 1205796.56 578996.7523 893682.0971 543259.376 764156.6515 867233.2297 874717.8508 1734038.837 873697.541 1235444.415 1815722.077 963554.0388 1075063.824 816727.8954 562090.5384 1144328.803 1264130.833 1451206.146 1001667.854 866192.1904 953126.6469 686305.8956 1362471.118 1358787.472 1119033.744 980676.6694 856545.4744 1124954.526 1249967.143 1328442.273 1545913.364 1927350.02 1016298.789 3081239.54 1236323.764 1025919.801 957351.3347 2020717.694 683507.4027 909910.0392 1341540.879 1679259.271 0 0 0 0 224118.4701 0 710143.4767 613852.2468 1151798.41 0 1621314.74 694116.1458 1103001.051 805959.1607 1088567.175 869286.2557 1880455.892 844774.8304 1669516.984 1097885.35 1167069.438 781594.4247 918422.3639 1184741.735 1049206.367 1095479.989 460916.4681 449679.3926 1303124.36 1405985.219 1924371.571 1393704.945 1054628.75 1257427.602 2261815.421 2016904.145 1298805.898 1290954.273 1611315.995 891502.8477 2329455.52 843576.7549 945576.2417 1272030 1114278.04 1046670.349 1597928.387 1718800.293 0 0 165493.2759 0 0 386009.1954 752169.8409 792853.7521 1086594.392 620987.9159 823699.7525 584708.1998 1106337.054 2005394.422 1390229.198 1338472.495 1255305.129 1423596.375 1537920.352 1706351.025 1222784.191 1110639.628 1022174.646 1588493.59 814090.4895 676428.3912 539640.6596 1389731.979 1370171.994 1644746.733 599219.7838 1122766.438 1759970.18 1988938.726 1195824.299 1089332.119 2620395.117 1208397.517 1518141.699 1301355.311 1433321.474 1174247.916 1602409.661 777027.7448 733512.0468 0 325485.2349 342522.0783 0 C08554 Miraxanthin-I M_[+2] Unique NA 360.088 77.5 2 360.0946_77.7 5303466.243 326457.6176 498240.9555 1009709.478 13144871.29 12686226.85 5533422.562 7666129.026 9859104.676 12091229.69 12381767.77 12463713.64 11217426.44 10007220.53 8121187.646 16669579.65 9165053.917 5274845.63 6327226.322 10183381.23 11537064.43 18364029.95 7712728.799 11174559 12597742.43 13251368.67 10067803.95 9629540.483 15224474.57 13478164.44 11941655.38 9890833.133 13113807.42 15443390.02 13783811.17 9708832.291 12827359 15815742.05 9674077.53 12498762.75 14712148.88 19551287.99 16890798.47 17476952.06 13028572.06 12830222.22 1368023.5 1449959.097 1606902.277 2301496.08 2701059.311 2955930.21 4226207.885 4455457.534 8360529.258 6616603.31 10194215.54 8465199.588 9300694.316 14339209.55 9216845.798 11196592.43 15449447.18 12428331.13 12185779.29 7001441.871 6780282.865 15032670.36 12784021.11 15973849.44 12360971.97 9749211.889 3964954.535 4423867.165 14565367.55 16808658.12 12977598.29 10739099.43 8900608.833 14880558.79 12402274.2 10005025.28 14794537.95 21138994.8 12518699.47 20404797.91 13471400.21 12910513.05 11580665.69 17138207.03 9364384.708 12911168.61 9388079.112 8609330.244 2830622.582 2869777.685 2353784.71 2318372.281 3010385.539 2886162.703 3978784.935 3542320.085 12499541.18 7502799.618 14216278.55 9783625.456 12400445.72 10806720.64 10764467.58 8154445.305 15965460.92 9487351.655 14015538.58 11625231.96 10459986 10340078.52 10156892.72 11642598.58 12492568.35 10714536.14 3460744.272 3502845.607 14260682.45 13215428.62 17341973.48 13352399.26 12923843.96 11869740.92 22896832.52 17603928.51 14608798.58 12195410.25 15604132.04 9326835.677 21767676.86 10738424.65 11016519.16 13134784.32 14497251.27 9530898.282 7355750.024 7360796.011 2678193.024 2704200.141 2494606.095 3013175.74 3904512.34 3951551.523 4059080.103 4374952.528 10263416.51 6662954.799 7423151.24 6371612.058 11516116.56 12979192.73 11811544.49 13043242.51 10284444.78 12701479.75 14998664.84 18704004.6 11335948.28 11701137.17 14249079.39 11972039.84 10178055.72 4095920.475 3997378.949 13360443.44 13475726.68 14074442.15 6460256.976 11745732.2 16183699.89 22970564.63 13490567.91 10507773.14 17914824.75 11588640.09 14170303.36 12879619.59 13820201.3 12704290.97 15881366.12 8792893.195 8445927.547 3849204.607 3759262.431 3138709.678 9548780.084 C08554 Miraxanthin-I M_[+2] Unique NA 360.0946 77.7 2 360.1242_90.8 0 0 0 0 0 942915.2874 4636282.964 1277972.925 1961258.888 6163802.578 8950486.416 2454698.402 2848991.698 8559115.868 7787019.386 2266271.553 8346343.79 5736847.247 6390704.802 9351159.767 8928890.381 1729454.2 4223375.496 6335832.273 1320148.668 1359890.591 10465695.53 9986450.329 7561993.533 5890728.247 6141742.189 9322520.915 5767335.09 7381937.411 6438418.389 2606923.623 9849623.346 3727076.281 8835525.908 6952556.544 11426519.91 2477052.54 1943491.14 2560715.429 0 0 0 0 0 0 0 0 2557949.586 3325748.335 3566977.267 6287926.376 1268424.767 8362614.89 3468652.317 7327233.151 6151304.785 11898960.46 7179277.791 1114813.677 1312988.357 4127025.716 481452.9874 9962547.7 1215572.169 14404137.6 4428970.017 9446038.425 3181000.063 767077.8616 5677118.085 6156272.081 7934232.06 1072170.221 809310.5215 9248446.477 6622271.184 962130.565 13931530.94 3119165.56 4179689.562 4340041.543 8518110.767 7823183.089 10346682.33 16576069 3406758.786 1757932.389 7031356.407 6743251.144 0 0 0 0 1203663.828 0 2964874.792 1470631.312 10050969.27 2968957.919 3873940.095 4273873.582 9440081.63 7540673.546 4649910.553 3070259.113 3226569.516 4529492.279 6547489.69 8734173.931 4646368.926 7872067.199 7487022.657 2474359.054 6305991.126 4133841.47 1553340.595 2556996.159 6284780.553 6752886.449 3563238.378 2222911.339 2328894.314 13536379.49 5694883.363 4707772.922 2533428.202 9331796.14 3883151.136 6520304.988 7003107.463 10519844.95 11603695.65 6739782.689 11148321.85 8395113.066 3797033.477 5908857.237 0 348840.3922 0 0 0 0 2449291.869 3817744.69 9476653.567 2589498.523 3562514.799 5077791.456 3061719.822 13685137.44 7628950.764 4874342.198 2130026.185 4464980.975 15818391.01 7344860.824 9892998.962 6007440.607 14723529.41 7055771.991 6308930.305 899709.0778 2367361.678 4411562.318 4821661.722 6319610.845 1168001.594 3539863.79 7756484.46 9736718.59 3794339.963 2976351.922 12608500.48 3921597.365 8266718.337 10923012.69 3064401.714 4975858.137 6358915.451 1267374.791 1300782.342 0 0 0 7924655.939 C05557;C06564;C10584 Isopenicillin N;Penicillin N;Adicillin;Crinasiatine M+H;M+H;M+H Multiple NA;NA;NA 360.1242 90.8 3;3;3 360.1399_82.8 0 0 0 0 186868.3087 350938.5792 58171.61597 80855.92266 1151880.321 0 0 367835.7372 0 0 147371.5154 0 119487.7436 0 0 0 0 0 0 168534.5462 378745.304 408425.8347 371551.6472 0 0 250060.0479 0 237821.02 268866.1243 0 0 481122.0372 0 0 0 438550.3885 0 0 0 0 469547.5392 0 0 0 0 0 0 0 162104.189 179892.5569 0 0 0 194657.2535 0 314425.8445 0 0 0 0 0 0 0 2627076.345 364023.9082 0 0 392323.4806 137563.8987 146709.9792 552824.0159 0 196247.3505 0 246283.7233 280726.4682 0 0 0 649186.3073 0 0 214309.2907 262561.1682 0 0 158646.3158 0 309823.7129 347772.7025 0 0 0 0 0 0 77560.40348 89673.67457 186401.8968 398252.3895 0 0 0 0 0 1038618.548 307144.1632 564778.6694 157873.7575 0 0 0 0 129102.6188 0 0 74893.23103 60011.03146 0 0 0 0 767648.3062 174791.8371 2462859.399 328834.9045 166851.829 810707.8146 274960.0207 393060.3006 0 0 0 0 0 0 107740.9392 141500.1486 0 0 0 0 0 0 120986.0179 122560.3448 108022.6757 0 0 123161.9182 1728947.836 188656.7277 185652.1311 0 0 318545.07 303542.8536 0 0 0 0 1707139.616 0 0 110890.9004 0 0 0 0 309463.0943 0 0 243258.9548 0 0 0 0 0 0 299487.3431 0 260447.7 273631.6245 0 0 0 0 C07864;C18609 Rabeprazole;Clethodim M+H;M+H Multiple InChIKey=YREYEVIYCVEVJK-UHFFFAOYSA-N;NA 360.1399 82.8 3;3 360.1494_89.5 453481.9736 301624.713 1252007.478 1417450.697 455765.1123 398967.5486 0 0 27929348.3 0 0 8847179.304 994025.956 0 0 0 0 0 0 737539.8575 0 0 405212.8307 3342517.224 0 0 4543082.605 0 0 4764773.766 1493441.696 292444.0585 1943749.112 2760221.947 380360.2891 50487829.69 2655444.641 44472.27152 238803.7677 2392839.923 0 625840.0238 341324.2296 0 0 0 1123804.111 975098.993 2169173.622 1580807.378 4587660.247 3646865.323 299173.3979 0 3817827.955 0 641774.2478 0 0 7048556.911 0 0 295950.1482 0 845186.4795 0 13496152.14 4007120.176 9347453.2 2787179.485 15207716.44 1475339.764 786527.0813 1080820.804 3445408.405 5110140.901 1435084.865 0 0 2535237.474 16178858.6 13845654.51 0 4425388.667 0 2085480.046 665115.2364 2987093.1 1947709.88 0 0 727591.6226 1587313.529 1432335.357 4167817.933 3877314.842 878205.5406 1505529.193 1884285.076 1691662.859 1233304.588 1287475.02 1885593.847 7449679.623 1763511.804 1233891.117 1512935.495 1140543.162 1272204.663 53233994.25 1126491.883 1329075.494 1479379.484 1118741.092 1237803.145 1200824.901 1283085.851 1436729.014 1631873.467 1453197.836 1192975.947 1282837.281 2011167.715 1189132.286 1381093.28 2838430.065 1176416.614 3491920.544 2755054.016 1834223.406 1388342.032 1700171.607 4139692.675 1257986.547 2897530.481 1180737.62 1287606.04 1043960.32 1038271.156 1373789.427 1480920.499 1367599.04 1501245.942 1580468.127 1199158.375 242546.5503 1442258.912 2223724.281 0 0 1703559.224 0 4262064.394 1022499.203 3185381.524 1366554.92 6346370.572 11721373.55 4835186.145 2430850.115 964981.1036 0 0 0 0 5826938.089 0 0 0 0 0 0 30600588.29 1382271.946 2792309.997 0 1520371.516 2181437.997 0 0 5353092.169 666754.026 288758.9194 29202445.3 1974571.153 371562.4232 332996.0892 2204679.491 0 0 0 C00089 Sucrose;Cane sugar;Saccharose;1-alpha-D-Glucopyranosyl-2-beta-D-fructofuranoside M+NH4 Unique InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N 360.1494 89.5 1 360.1615_98.5 2682575.263 0 731042.1851 1265025.684 2488693.171 2283104.372 1444271.747 848637.1938 610806.8411 1112466.321 2260271.04 889056.6675 1769948.931 1888367.547 1896965.905 1806566.139 1513657.729 617722.391 530738.99 2278469.336 2988309.316 2052152.565 1816440.26 1120270.323 2366456.078 2303195.167 938747.2705 916369.2658 1897385.286 992803.6603 673478.5054 1725465.343 3017871.063 798001.0463 1358619.439 466228.3949 1197236.168 1591861.98 1220260.512 1678268.116 3052686.344 869845.8669 1305100.491 1362854.125 2247954.644 1995238.749 2128947.838 0 896997.0566 1821162.792 2519329.251 2512029.917 1704351.065 2327930.661 2153562.296 404861.4028 817232.4966 621170.3918 1462560.396 1185689.833 1273780.836 1488364.558 3087708.217 1387169.544 1846415.26 670041.6988 372913.9923 1348209.139 676507.1962 941627.5661 922294.964 1449998.751 1548745.42 1483060.276 1349843.235 1020173.286 912133.6309 543071.4364 1112544.93 1316451.534 810955.8716 1405773.705 2765264.386 1201359.244 1620841.033 0 1366506.907 374064.7147 965693.636 2874314.158 974140.1946 870538.8065 3090020.388 2949574.432 3075522.452 3375302.067 1514898.094 1067854.03 2226815.115 2166874.015 1195938.608 1108237.212 1221406.26 397886.1938 965545.2514 1244498.722 1122758.947 1383988.801 2346617.873 0 4310581.92 975407.5312 2530357.411 1032837.832 564024.6922 763791.6375 838766.1896 1184363.052 1255612.212 1325357.872 1029798.558 1008557.775 710160.8947 975504.6614 3597054.156 1404522.055 1604172.63 1041925.243 2701328.523 3075806.246 2154981.312 1225591.235 1130046.812 879449.7616 2466523.968 1116039.898 1020822.552 1081873.356 2404207.989 1736095.556 2437575.767 2333542.54 2185547.211 2357165.65 1214290.933 1178952.117 2052342.533 2052732.176 1027754.808 861766.5688 1400893.327 551877.8979 426374.879 699787.4722 1141931.037 1514454.214 1689366.305 1115476.569 715075.7715 1693545.206 3844373.474 2970038.998 1931842.565 1110932.671 1765245.907 1282623.075 687231.6594 830294.3726 815167.2476 1558168.182 1622423.016 1294526.298 681300.0562 1452172.243 1802690.692 2364034.03 1581557.292 921229.6511 3067186.827 951696.5848 1597922.025 1083133.422 1789983.397 1708275.488 1794944.354 2395536.412 2423084.207 2111619.24 2289586.997 1356801.624 4545990.545 C02993 Kyotorphin;L-Tyrosyl-L-arginine M+Na Unique InChIKey=JXNRXNCCROJZFB-RYUDHWBXSA-N 360.1615 98.5 2 360.1793_110 565250.6851 587227.7669 411877.1652 160643.4287 688103.5858 0 640334.0551 509424.3632 160074.992 1110185.677 1012631.221 901484.7806 1107535.752 782492.03 512630.5253 172411.6591 692061.3321 476518.0394 980927.864 399032.1325 298132.069 0 492671.1544 486910.8105 0 1187756.672 344339.2867 435065.5531 93251.48145 848567.1992 392371.8024 947891.2059 1071624.481 354097.0641 0 917072.393 1785237.39 1008147.041 603743.4708 1160001.487 440082.4973 1428509.306 1339141.976 1091787.075 348796.9053 1661453.001 623105.8364 557417.3462 806373.6296 1353673.258 857025.3883 2017531.734 914877.7536 823689.5003 1417955.947 648176.07 410055.2945 827359.6158 642984.361 537009.9429 1121410.883 900958.7512 614092.3081 1021508.591 557430.5103 1229557.35 202988.6794 642920.7403 704842.1754 433645.2963 594986.5672 1061616.763 1432903.483 913637.1512 412309.8508 435261.6581 191546.9056 619286.3367 312479.7945 390340.8498 173666.1932 497547.5864 665148.8628 432359.9606 321720.0292 0 437608.3317 524269.9104 516267.6273 0 573997.7216 365352.5195 1728413.717 1133366.924 957098.661 1240313.213 1074558.923 919443.031 448846.0686 729374.982 542825.0102 616393.4119 410730.0596 414641.3373 665756.6258 330754.4388 437439.2323 436280.0488 400562.2226 798472.7775 1723309.128 359807.9651 250634.3454 311228.9867 430094.643 566641.9473 570581.9958 466061.5065 820951.7192 288574.9455 499701.6501 876860.4376 195452.0115 641090.7964 3240649.446 437830.2673 388511.2923 431860.1782 267912.2746 225556.4443 1176476.745 429266.1686 946116.9363 339605.3171 2338939.998 328860.5179 287672.8427 338758.8997 207816.9453 309300.4171 925958.2179 685900.1854 523394.5326 693177.0243 869886.1558 795193.1799 414742.064 497267.2781 439392.1097 601737.8959 287749.812 452864.1731 377229.8197 394197.9039 470070.755 141681.6341 265601.2127 563351.9938 361634.9042 176221.552 1303161.354 2710377.949 518318.4543 1487050.044 346774.1058 437714.5646 430990.7635 505159.3844 362540.5284 289966.0618 950175.5575 1251858.215 290918.6628 1153189.93 1237074.414 861456.9079 1139901.327 318706.7047 1064283.373 525738.8466 839405.042 459621.0525 766028.6337 1079627.282 343545.7696 631545.6632 302590.3187 249017.2822 659015.4301 571766.6826 245773.9356 C18495 Etoxazole M+H Unique NA 360.1793 110 3 360.1804_236.3 1230285.723 1649001.663 913094.3035 621238.0141 841985.0045 743669.9429 568067.7911 1024624.044 830685.4603 780634.116 674942.2528 850086.767 697837.7011 1054511.878 915302.6413 963244.1187 1189092.663 1075752.572 963396.2438 828635.5597 619933.9049 1024246.572 1001155.444 808464.475 665216.9817 587936.835 1119896.289 433115.5305 1155058.001 648704.1568 1218191.152 976136.5573 988232.3909 609178.4759 583999.2585 631059.8625 445218.3075 766472.2856 751356.9911 757185.3997 846993.7685 688739.2356 907546.1584 954837.475 443757.6547 574277.1435 628843.6344 1052571.81 773702.0119 834613.7125 525797.7138 868769.4353 1024442.685 931662.8789 895269.2305 782571.1835 513644.5544 597332.56 928880.8744 1063141.214 553291.7049 845624.9812 1084528.805 2147206.685 1144350.763 1189727.622 1235674.16 722862.8804 869283.4127 880505.6738 763259.4757 996233.571 974240.5724 922998.9704 662106.0861 877704.5394 1116116.329 647986.478 682993.2034 928956.8317 320430.1388 874263.1135 847682.5786 1080083.9 661574.104 799178.532 327103.9675 504203.6314 1146139.978 1024188.651 905546.2459 1060214.047 812884.8763 654585.7561 632585.1618 772341.993 659331.1147 1483304.122 860609.9197 675105.5196 502752.1714 637606.8604 689700.99 858164.95 863704.4153 960871.4317 380093.4794 776485.5775 714977.7598 956413.5232 731853.599 1250085.084 1447000.575 760105.7601 1166664.641 1273333.01 1035740.768 858451.6144 709317.3406 690979.698 147444.0715 649362.3191 862804.1043 748732.0275 733523.6502 884856.1773 1005083.955 835860.9822 1109748.262 872168.5971 817912.0935 1191581.139 585485.729 766279.9559 636266.0109 1156424.62 1290644.209 565835.3485 670871.3944 448474.2141 589224.9421 1181672.169 764775.9852 1240192.019 491915.1484 1064504.159 1161019.596 993699.0068 613399.2234 976677.1022 924836.3013 1234064.483 960271.5669 1001724.964 841743.2392 534980.1229 1193891.111 998424.7779 1285870.333 668808.9211 818569.9785 1117166.512 370267.6926 229404.9255 950035.8911 918016.3552 725107.1937 1283653.213 1093312.325 783103.4627 744703.1283 980022.9301 1158830.848 727186.1548 767908.4616 566567.9126 866363.4667 1061000.436 1192486.291 853769.634 828234.9268 928423.4959 733688.2534 563517.3169 481514.7225 526915.514 765128.8381 958496.8842 946579.8651 606256.0843 458576.2495 C18495 Etoxazole M+H Unique NA 360.1804 236.3 3 360.2026_35.5 7089547.593 4273613.813 2274005.388 2315453.583 0 333884.9923 1183147.68 5637914.714 9837825.153 6835333.004 11561256.4 6718741.204 5630279.848 6390388.181 5712815.089 387075.7511 11116084.47 4810838.192 1673079.626 3400532.565 614988.7525 0 2204542.076 2907931.137 206552.2729 0 2271694.704 14054763.37 1843158.831 1475482.179 7507054.467 4219493.136 5374764.112 14070843.08 3238054.296 3089403.85 5216069.681 3362341.098 1480493.925 4740355.263 3098796.087 666726.5148 7458938.949 8150509.857 869662.2542 0 1087365.478 1718165.52 924704.7857 942320.4332 0 0 379818.0392 1265083.59 4835568.896 5776417.356 2884632.778 1145297.532 1781348.751 6573183.04 5353994.861 9250388.399 4110385.26 1500875.919 3520955.399 3078774.403 18680420.16 5904656.726 3219463.089 4503199.069 7399474.929 4281132.154 771900.9099 671061.3086 5303855.888 7599270.425 0 6471984.057 2753387.568 2413212.689 5126942.564 4388691.201 2846428.402 1244909.346 12381400.64 4363986.594 7592762.287 8597653.254 2351401.488 9364084.42 4880034.752 0 0 0 0 0 0 541137.4802 0 545841.6187 1150135.978 924922.0975 2379855.886 8120468.937 6014959.654 4150766.08 12069825.29 2290420.512 12718840.88 9560909.398 694727.9825 2891292.701 2912991.58 3113204.989 983384.8164 1995312.07 9890452.07 2570082.293 3663915.2 6250665.704 572562.2391 687609.3839 4619757.417 12458666.58 2676143.843 1860424.899 581972.6177 9204930.082 10720251.64 1168572.145 2879653.327 4310116.243 2204076.44 8506800.152 10823521.5 4312081.489 7663152.701 4270138.027 566250.387 3759473.283 779362.2823 886730.4931 540213.833 551717.6543 0 0 0 0 901220.2656 943662.0551 5724571.21 10205982.57 5894692.98 11101945.01 4596263.921 9454168.006 5260488.336 4533309.615 5137235.088 5926936.909 3791653.562 3234464.584 0 0 0 6361155.313 1248741.827 850482.743 1373479.54 8309922.618 386982.568 0 3133436.824 1906354.708 165709.4191 0 3410974.035 119774.6115 0 0 0 5599043.025 3636508.882 12999059.91 9790524.351 876676.6767 1169570.98 126417.8839 144377.4435 0 2212491.124 C09033;C09146;C09170;C09581;C10123;C16727;C17046 Antirhine;Eburnamine;(-)-Eburnamine;(14alpha)-1415-Dihydroeburnamenin-14-ol;Eseramine;(3aS-cis)-33a88a-Tetrahydro-N3a8-trimethyl-5-(methylamino)carbonyloxy-pyrrolo23-bindole-1(2H)-carboxamide;Magnoflorine;Adenocarpine;Cinchonamine;Phellodendrine M+ACN+Na;M+ACN+Na;M+ACN+H;M+NH4;M+ACN+Na;M+ACN+Na;M+NH4 Multiple NA;NA;NA;NA;NA;NA;NA 360.2026 35.5 4;4;4;4;4;4;4 360.3186_26.8 515515829.3 297867312.9 194147714.4 185956535 228048538.2 221011245.6 414064639.5 462982877.8 449798079.6 452323243.8 380435617.5 414479887.3 343306346 365324504.2 492520020.5 415948685.1 458930634.8 436465686.4 395831406.6 495896857.3 394002342.5 384707519.9 475518086.2 422346737.3 206552334.1 208083121.1 409247657.2 367406516.7 404590951.2 265717922.1 452758147.9 461089280.2 505523396.5 451565587 407897332.2 229005752.8 427575480.1 252596883.4 479172564.5 441885042.9 429726573.5 304316550.4 362188605.8 295749964.4 187339085.5 200133236.1 159739549.8 157175811.9 269244401.1 252387322 130717405.2 121082252.6 192153134 221618998.3 166648932 385029452.2 379682479.9 387190136.6 389474309.1 363365340.5 414939147.5 343168960.7 349042436.6 452364316.4 384944872.7 458497333 413489277.2 471359351.7 430394926.3 477601543.7 427671225 436666381.2 247859533.7 224632058.9 457481344.5 491317999.6 419295388.2 390458068.7 399774145.2 364699779 462929035.4 438641085.2 371218881.5 409284767.8 434449431.2 445555142.4 456560223.7 436234771.9 375640865.7 463576879.7 482288862.6 445176705.1 243708651.5 214363939.7 129363780.9 137181308.9 297850189 326324757.9 131861315.8 141350890 191652016.6 201249604.3 409734192.5 421084287.1 483205906.7 468310296.6 402663334.9 401000112.9 367243666.2 480359494.6 330557379 372018541.2 367446670 363962077 366382131.4 377433579.1 450868440.5 387683290 381760086.9 456996667.2 221145744.1 215719454.1 470700454.6 444082333.7 449076641.9 400180783.2 413388748.5 405002371.1 442480484.4 444019994.8 441796156.5 444855485.9 389140799.6 403959622.3 477859361.6 391164526.7 429819386.7 466885613.8 447472724.2 391774761.6 187300003.3 164449277.4 116305840.4 108194945.9 333264312.8 251087829.1 140173587.4 153220092.1 232218070.1 239839008.7 407654295.1 493051402.2 464866072 425523448.1 456400327.5 456397745.9 308143644.6 284453386.1 405562311.3 445435218.5 400290165.3 391337075.6 412188004.8 341071445.2 382915488.4 404312248.4 436279416.5 243023136.7 221751102.9 418517106 389110838 331013984.1 415466277.6 386938008.5 350212486 472480224 399743422.2 382845137.8 269978879.5 422225306.9 418835230.3 431951308 438497443.3 507874913.9 417551161.7 189918866.9 221440789.8 144430333.9 148411822.3 269232036.3 479530698.3 - - - - - 360.3186 26.8 4 360.6856_49.3 0 0 0 0 0 0 1541105.406 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1443134.416 0 1368065.936 0 0 0 0 0 0 0 0 0 0 0 0 0 1304503.468 722430.8554 0 0 1235342.408 0 835440.7174 1139629.6 0 998600.1972 407655.9997 2844219.431 1027192.951 1425447.424 974167.6729 0 1841064.854 0 0 0 2153934.13 1811324.045 2854514.814 644571.6588 672368.6861 978221.4438 2617514.966 677976.9758 0 0 1148483.441 0 1525611.594 1404986.291 2153023.072 476057.0011 1391158.207 0 0 0 0 0 0 0 0 0 0 0 0 1494989.998 0 1970782.708 909250.749 1350929.408 1460055.252 0 0 334520.858 0 1244997.147 1149534.393 1563475.481 1065440.588 2007676.625 3075254.973 2784016.403 0 0 1407511.2 2262866.365 0 0 2227327.653 2302949.683 0 0 1110450.869 1666831.133 0 929495.898 0 1424308.869 149255.8974 1476745.6 2117004.564 478871.3512 0 0 0 0 0 0 0 0 0 0 1137736.027 1084673.593 938829.0855 729151.6156 1287554.208 1912615.71 0 0 1367874.459 951508.2597 0 889216.8714 0 2593396.639 2021237.166 1784956.07 1203235.896 0 0 0 0 2172103.26 1860423.939 1371249.253 2752363.823 0 0 1499173.385 0 0 0 0 998904.0916 0 832921.4436 0 0 0 0 0 0 - - - - - 360.6856 49.3 4 360.7042_58.5 0 10241216.19 6793655.179 6435164.194 2312231.033 10701787.3 0 0 0 3284445.486 1557410.58 5801558.164 2477916.477 1320467.788 0 2056344.442 3236540.288 3007263.64 4751061.98 8660971.638 1771514.497 5100150.805 2493772.624 2541634.133 5339399.873 1843657.016 0 8985322.757 2639616.21 0 0 0 1339442.25 2162158.734 6004097.329 0 2341407.484 3772284.046 0 8432792.634 3465818.971 11312515.65 1747645.137 0 1276251.3 2895380.961 8224827.658 9157589.998 13595443.76 12694809.99 9401569.544 9787912.287 2312867.371 435101.1083 0 0 0 0 0 4708422.647 0 0 0 0 0 0 0 0 0 1609694.508 0 0 682434.0081 1879205.052 0 0 0 0 0 0 0 8987714.428 0 2809232.747 0 4679267.573 0 0 0 1757897.195 0 0 2129296.457 7019412.212 8339496.204 8481761.431 12426791.07 11583505.11 9456332.553 9278649.568 380469.7177 1700136.643 3324440.214 0 14143152.95 0 0 5668461.043 0 0 5328827.918 0 4053266.471 3630910.26 0 2132531.285 0 0 0 0 1870125.895 2322134.807 0 0 6552168.988 0 0 3002656.67 4595619.042 6633308.664 5188380.012 0 10417616.64 3518422.918 3621782.87 0 9765681.029 0 3213777.178 1933747.223 4465696.615 1532257.054 9350641.24 9155558.334 11963965.95 10170219.02 10224859.51 9649762.641 891115.215 1082597.449 1731549.866 0 1280604.304 0 0 0 0 4273533.891 0 0 4484266.444 2523543.734 15137918.24 0 0 0 4191289.156 2124197.013 981851.5093 9648195.424 743939.5973 0 0 0 6178996.071 6516668.571 3242284.977 0 1649892.987 589711.7604 0 6274791.968 2730587.208 5822439.25 3424012.977 1063707.992 3498428.646 10452429.68 9507928.399 11494815.67 1339180.041 - - - - - 360.7042 58.5 4 360.8201_50.8 0 0 0 0 1925114.154 2149125.37 1304154.599 1966219.519 1979239.871 2737062.72 4271168.16 3363077.927 0 1220537.974 2116041.152 3560706.837 2226428.723 1812727.457 1899370.795 724988.3829 702770.0938 2698804.918 880026.5305 1782842.741 1781171.569 1759277.523 1850815.12 19121.72282 0 4962352.174 2160987.35 2222663.286 2010157.608 3086847.232 2496302.419 3728994.573 5074877.208 0 0 3484647.058 664516.4003 3578782.577 2861471.597 2112267.367 2547592.498 2752670.923 0 0 0 0 0 0 1088595.491 1174152.943 2254927.327 0 1391431.912 1527580.654 1309636.301 3400838.538 0 0 2526014.586 0 0 0 0 2631572.882 4075753.36 3632818.371 0 1858860.818 0 0 916525.5235 3084363.851 3194776.058 0 1528861.241 927051.1373 2652292.213 1471907.905 1733995.209 0 0 6284025.105 2401467.863 2425200.544 278825.7906 3248549.831 1638245.367 3986171.736 1711361.502 2133267.833 0 0 0 0 0 0 1093170.543 675310.4417 1725564.471 1788281.898 3801501.625 0 1917324.563 3113564.02 2416557.191 295885.9546 799845.9831 1105445.436 1356141.654 2567333.736 961790.029 0 1365868.069 1582258.776 1485836.412 1729489.043 0 0 2425059.885 1287726.151 2033455.715 2762465.341 1391942.682 1503912.965 5961209.231 4392148.865 1724185.646 2252177.718 4011853.828 1071732.671 3627233.716 2023621.528 1477473.53 1950137.833 3014826.016 2534540.127 1339911.787 1107158.318 0 0 0 0 0 0 866135.9762 970650.5499 2544408.951 0 0 701700.5114 2340866.083 1507841.862 2114713.214 1614134.665 667645.8844 984046.2741 4253763.529 5187284.437 4189448.428 2793149.547 2208435.578 1622830.001 1084780.99 0 0 3015835.718 2974214.061 1656462.593 0 1805955.318 3026168.66 5419164.938 1579545.14 913724.4568 2161714.437 1346849.492 1772781.661 1421419.412 464991.6322 1318099.964 1385178.983 1120618.832 812367.9096 0 0 0 0 - - - - - 360.8201 50.8 4 360.8396_69.2 2692370.965 4591673.297 3012609.27 4634412.511 580284.0899 3524008.413 550514.2233 1378336.362 458988.8185 682090.9705 763547.579 1176451.651 189372.682 575349.5689 474459.5022 610333.3189 618785.8671 535987.0853 660822.122 309642.7433 483726.6371 1622572.235 400507.4898 394188.4947 364505.2863 3134112.815 432829.5125 372713.7229 602099.3254 4014314.667 495705.7315 571754.2837 358674.5144 536045.2491 685328.1666 1970759.41 2281458.709 1281558.592 558193.3107 1150698.611 703083.1005 525425.3658 668594.624 604013.4425 2160046.963 1405016.792 2443769.578 2260067.217 3311358.703 4057016.739 3957446.402 3874575.343 666517.2611 695820.3781 912984.7853 812830.8928 1024318.3 1050794.88 835183.2435 568613.6488 1005528.927 833097.2026 1028495.248 2761502.572 814075.4612 852153.4139 750250.8805 887596.6449 722117.309 796271.1178 838319.6045 994157.8949 630008.3 582565.8726 827730.4323 879610.1575 1002395.81 684727.539 657551.4213 771665.2427 797048.9224 816808.3209 2153708.745 839930.771 797661.2711 638872.7575 793578.4055 879559.872 697318.8076 711204.5247 805624.2377 655448.3482 601699.54 490318.5782 4508041.991 2577397.697 6305556.401 4527962.458 3845669.866 5371523.704 634664.4836 637240.8866 751721.117 739941.0252 683159.0431 714687.1373 586279.7435 816400.974 2614347.748 0 958762.468 769833.0186 786490.332 501989.4691 630996.5179 817262.5377 765167.5618 829821.7252 725831.5203 717229.5585 1289592.585 1835485.008 557705.5821 617965.7289 913168.3822 699195.9809 748475.8522 679745.5267 1637811.453 658175.7666 1549054.64 718370.8507 640356.8547 484236.0344 466762.7426 756902.9319 651771.8491 803049.8441 1904520.341 698606.2718 539011.8453 446992.3619 2937815.411 3272020.503 5309695.005 2081188.688 3871824.131 2351670.949 1326956.06 1171495.384 527028.5802 1292435.091 1342930.308 1133453.938 411985.0013 435787.7628 476678.2983 2647997.481 399880.3155 444948.8963 414018.0516 591653.3569 3094312.653 3490248.782 4427435.92 415497.3002 438291.4319 1635576.201 1447984.025 374840.5232 458972.7139 3439712.113 351066.2413 1531081.362 1275225.503 1107231.819 514691.8278 1526097.992 482318.9555 395352.3374 490894.4239 378635.9265 520232.3834 512950.6231 505153.6918 371011.2828 1158632.463 1875617.692 2472969.894 4085730.351 1338969.667 - - - - - 360.8396 69.2 4 360.8645_57.7 0 2055976.304 1307572.628 1014434.71 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1408083.143 1374858.58 2683481.952 2858179.083 1303549.723 1222542.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1220232.786 1189164.459 2549263.052 2648926.964 1333734.533 1614619.147 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1435460.013 1337054.271 2410892.212 2154644.786 1627770.018 1807564.232 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1804378.66 1751291.155 2174938.623 0 C06594;C13718;C14408;C18124;C18382 124-Trichlorobenzene;Trichlorobenzene A;Dieldrin;123-Trichlorobenzene;Endrin;Ethylendiamine dihydroiodide;EDDI 2M+H;M+H-H2O;2M+H;M+H-H2O;M+2Na-H Multiple NA;NA;NA;NA;NA 360.8645 57.7 4;4;4;4;4 360.8875_67.2 0 0 0 0 0 0 0 0 0 1252477.217 0 0 0 0 1478117.364 0 0 0 0 0 0 0 0 1318145.018 1573178.02 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1026161.097 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 409278.6592 363148.3231 0 0 0 0 0 0 0 0 0 0 0 0 0 625578.4026 870900.9852 0 0 0 415987.3936 359294.3269 605818.511 0 0 0 702409.978 3937045.289 510716.8689 449593.1652 0 0 0 0 0 0 0 0 0 0 0 0 0 585144.3577 1950573.556 0 0 0 600762.8747 661865.0649 0 0 0 0 0 805851.2793 0 0 1174038.65 0 0 0 0 0 783820.013 0 0 503150.1834 918509.7286 440827.8014 710615.5221 690661.2477 0 0 468122.0997 0 219417.8947 636008.8407 0 663389.4243 1591871.557 0 0 1657699.44 0 0 0 0 1132673.798 0 0 0 0 0 0 299111.9339 224476.1128 0 391395.5578 0 0 0 3255233.46 1483618.601 0 1582344.901 0 700200.8815 0 860640.4603 1045039.826 0 238367.5299 851786.9119 754993.6254 0 0 485855.861 694779.5326 - - - - - 360.8875 67.2 4 360.9248_199.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 668266.9696 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1160513.758 0 0 0 0 0 0 0 0 928141.6514 0 934486.4456 1044789.167 1439504.723 0 0 853147.0197 808056.5812 1014224.295 0 1105393.406 1327548.026 1540628.819 0 0 1139992.215 1437639.381 1876018.715 1480821.952 1573579.729 2126538.983 2603039.733 522524.3899 0 0 0 0 0 743560.9043 709892.0898 655046.9431 196313.2205 779841.6476 930211.249 862338.9878 879409.1384 1727315.849 611278.2879 591999.0005 1264788.994 1219353.679 1004125.007 1298182.073 1668337.158 1330727.471 1786244.79 1745119.827 1754358.019 869592.1131 920854.2293 1773506.231 1233868.732 1006351.174 1099909.889 1416945.231 1419420.918 915195.0503 1201133.323 2169794.573 1057721.403 1075717.114 1004454.511 773357.1756 1618992.561 1758699.561 1333336.338 2133059.564 2181019.169 1898401.586 1573351.736 0 0 0 0 0 0 780118.1859 768254.8252 818762.9566 558231.9857 1177769.42 1076246.187 784670.8815 1824063.56 1361440.616 713168.0064 812335.7579 1289929.506 1620085.246 1113316.005 0 386362.6447 372102.3699 1117970.352 1637224.443 886269.2593 967476.8828 1438142.896 1288686.014 1523356.613 1647168.008 1690912.075 1161354.136 1425404.304 973683.0219 1804120.586 1186467.434 2155417.757 1446314.124 1856097.387 1342064.575 1765165.972 1828698.606 1363772.422 2128497.123 0 0 0 459437.6422 - - - - - 360.9248 199.6 4 360.9319_65.7 0 3755901.237 2870743.989 2230224.376 13193665.08 2101588.161 0 0 4367807.01 0 0 5173232.58 0 4441733.731 3530321.723 5614730.792 2173609.653 0 0 0 5879005.629 3742115.225 2043357.957 0 4457191.59 5459087.75 0 0 5967252.32 0 0 0 3019362.41 0 2838593.751 0 0 5665920.131 3087364.497 0 5413563.006 6000631.523 0 4287706.864 4359364.192 3934865.599 2130248.649 3021843.109 3340989.738 7484055.182 8681069.673 9543889.852 2435293.03 0 0 0 0 0 0 0 0 0 0 0 636134.4864 0 0 0 0 0 1111367.818 1293905.478 1831724.092 1305362.118 0 1507928.065 1020130.2 0 0 1664443.958 0 0 0 0 0 0 0 0 0 0 0 0 1888206.219 2186624.626 9314481.883 8093386.086 6266564.837 8948473.474 8351094.036 8430931.427 1197126.815 1265921.646 0 0 0 202604.1191 0 0 0 0 406944.7083 0 0 0 0 778762.1519 0 0 1042315.566 0 1264142.336 595689.8682 0 0 0 0 0 1897743.221 2866931.802 1857124.132 0 0 1367389.057 0 0 0 1788169.3 0 0 412953.7734 1474080.055 1250278.694 7650840.797 7120128.862 8061828.813 10167729.81 6477825.95 6172708.513 1626522.003 756838.3583 0 0 2731526.606 0 0 1233124.085 0 0 0 0 2026296.692 2741310.8 1686383.716 0 0 0 0 1297251.469 0 1513499.215 0 0 1332186.783 0 4962532.626 4142539.848 0 0 3731637.484 0 0 0 0 0 675681.5327 0 1426176.983 4665069.247 4447444.215 10444396.95 1170367.171 C07279 2-Aminoethylarsonate;2-Aminoethylarsonic acid 2M+Na Unique NA 360.9319 65.7 4 360.9464_60.9 0 4015590.703 2587621.005 2679305.842 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1707843.09 1667252.181 1620052.566 1985945.699 2515151.402 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1527946.774 2687917.998 1970109.953 1599927.534 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1326490.234 0 0 0 0 0 0 0 2033883.318 0 0 0 0 0 1579668.204 0 0 0 0 0 1586361.583 1968828.242 2498034.285 2206784.295 2302192.786 2146007.989 0 0 0 0 0 0 2788958.336 1778733.97 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1431674.987 0 0 0 0 0 0 0 0 1333896.541 0 872920.0697 0 1541772.971 0 0 761220.1973 2102114.854 2044161.478 2312278.852 0 - - - - - 360.9464 60.9 4 360.9754_51.7 0 1029376.458 0 0 0 0 1944554.796 1142779.962 3499380.903 0 0 1330908.835 0 0 0 0 1915444.822 761000.2946 0 0 595595.9173 0 3078434.864 4092260.344 0 0 1900199.004 1972959.845 0 0 0 0 3004791.57 2600211.062 0 0 2065971.692 7412097.572 7862837.484 4957746.419 0 0 0 0 0 0 0 0 0 7156593.69 0 0 6049696.934 4759761.2 1937727.468 1226240.95 5665818.536 145394.3544 181568.7551 0 3568552.412 4964848.018 0 0 1121653.561 0 5496222.591 2915484.925 3200749.805 3263549.478 3282200.857 2537445.561 3247566.844 4734284.557 1263616.138 0 7895404.041 4049478.658 3704857.259 2759974.315 3230785.887 3107146.249 3198133.218 1254306.164 2887965.668 0 2787771.903 5367560.464 2629085.311 0 4227086.989 5611844.605 0 2452612.17 0 0 8086220.349 0 6394260.345 6551732.152 1954967.346 2436524.179 2852410.519 3143605.775 3245588.149 979022.4561 299282.4878 1999763.888 637846.966 1479575.846 3498982.562 3852412.876 316561.5318 389430.6531 2476946.283 1152563.117 1058635.564 0 250180.5842 6134579.457 3802506.433 4086314.685 2521660.629 5329230.101 3704385.027 0 2112813.238 3091342.493 0 0 0 3947363.27 0 3726030.721 0 4372023.7 0 0 0 0 2043938.117 560104.8989 0 0 0 0 0 8825987.212 2335153.635 1211836.56 3056161.388 3119691.679 1900409.724 3044645.869 1492093.668 2453335.265 2228459.395 2217665.878 3537150.961 1661694.158 0 0 0 3332561.977 0 4860352.407 1944811.886 2969416.228 1979678.73 2569785.915 0 2878450.092 2320072.273 2111884.751 10239774.05 0 0 3169293.196 1192441.69 0 0 0 2280068.996 886629.0032 0 2507158.497 2990039.686 9450431.336 0 0 0 C07931 Chlorzoxazone 2M+Na Unique InChIKey=TZFWDZFKRBELIQ-UHFFFAOYSA-N 360.9754 51.7 4 361.0082_64.4 4188809.785 495613.0446 2309978.148 3412883.267 3120952.826 5104424.013 4295677.599 3445203.878 4313812.844 6136747.02 6670293.614 5889117.601 5781505.151 4566305.334 2922608.945 4428800.497 2767372.953 4214918.149 3838385.841 4707537.52 7106299.84 4233447.916 4648127.638 4167198.184 4658237.995 4638455.474 3400370.694 6894718.624 4309447.343 2403931.997 5260041.034 3470726.839 2771965.157 2560082.653 3749245.992 5786231.807 5749499.078 3604650.557 3963896.038 3198652.523 3210635.633 3032449.904 5175975.746 4075111.443 3940845.953 4313395.505 2981075.95 1140701.849 604327.3585 718403.3351 2775513.633 2049394.199 4850841.668 3932860.412 4738469.427 5896506.775 4659622.243 3497717.648 4260214.487 10058339.95 4056432.198 3888213.347 5605693.095 3440718.881 4453618.126 3698057.324 4734519.694 5588044.178 5351290.144 3944641.974 3346022.283 3133512.043 4079730.379 3362313.819 3700780.334 4924301.892 2270092.604 5443690.678 3636747.538 3083343.401 3403688.852 3395841.186 4482454.71 3681430.237 3488174.411 4964717.124 4061725.124 2713561.12 4205151.158 5562135.497 3925120.637 4040861.914 3737489 5136754.062 1211972.194 3116935.107 987342.8623 0 4866085.819 3557218.713 4210462.069 3577626.374 4799209.724 2766750.836 3109017.722 1549011.953 4315931.358 2373180.346 5941758.358 5923388.659 0 5626891.795 3836807.81 5871513.304 3729592.851 3688309.861 3678717.942 5700281.242 5772462.075 5003920.826 2636182.01 3951757.33 5928207.431 2750643.427 3530881.095 4541753.522 4194136.035 2856053.307 4298285.021 4751947.35 4512692.601 3199852.942 4370544.748 3979332.078 5954116.355 4595381.201 6343763.007 3693081.582 6601870.33 3085531.731 4020289.982 3435826.895 3111260.764 2734837.814 1035051.042 210895.4205 0 2843668.489 3299747.513 4157179.14 3628114.155 2538851.159 3727416.714 3851133.523 5220402.439 3763575.019 6246288.362 3943759.247 3915362.265 4648878.076 4098263.705 6455973.32 4457711.159 3873900.925 4562223.884 4012209.961 3983477.874 2205026.126 2674226 3478446.24 4473511.132 5098376.559 3073787.958 6293282.561 5817088.723 4757468.972 4718021.253 4197949.73 4801715.144 5512479.816 6274025.408 4125584.759 3141031.355 6705522.844 4456545.356 3436823.126 3539904.702 3257752.916 3152036.299 1213937.548 3629001.775 - - - - - 361.0082 64.4 4 361.0594_71.4 1919746.237 12818086.85 6402118.102 6735677.937 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5998532.181 6297189.55 13334401.12 10641307.19 3854824.367 4115937.792 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3158257.416 3435269.814 9107186.118 8822845.106 4559950.707 4310053.974 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1615221.917 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3251069.374 3179592.251 9162772.835 8454344.277 4318398.03 4413137.884 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3918819.112 4671541.01 9910328.115 5434346.275 C11453 2-C-Methyl-D-erythritol 24-cyclodiphosphate;3-Methyl-1234-tetrahydroxybutane-13-cyclic bisphosphate M+2ACN+H Unique NA 361.0594 71.4 4 361.0952_77.7 0 0 0 0 1173899.23 323629.196 339834.3378 724452.5081 573426.0154 942468.2136 493498.8431 0 753038.0546 817416.9571 1161300.473 469891.3705 0 852575.6998 733723.2346 0 893236.6832 1393968.779 701430.7766 1525628.314 935464.24 0 1117221.335 0 518941.2025 685956.541 742144.1405 1052861.667 701773.1243 824754.3266 1033156.474 1056053.484 816570.6446 784819.8944 536029.19 1191995.51 1400588.186 1736883.56 1872082.703 971428.4069 1034796.839 0 0 0 0 934359.83 3026396.738 0 677595.3909 136192.8989 504651.5699 795386.2376 644692.2575 500286.5013 604135.1329 1255363.005 588397.1337 867632.603 1883332.881 0 1428187.843 0 0 2075220.181 934779.6924 1899920.76 1315883.685 890240.2762 170040.6124 178002.1054 1018676.248 1721910.554 875504.9138 797514.6887 0 916390.5112 1176271.69 1085710.314 1637840.491 0 1088336.11 1742952.242 1913589.689 1279009.076 691247.1019 953627.5877 1302469.94 1823807.774 857537.5818 501222.0308 0 0 2096616.611 0 0 0 177373.203 68621.68393 1074856.484 0 2019774.338 866466.0734 1666075.78 767850.8661 1684781.76 0 0 664630.6743 0 1509117.737 1494928.177 884579.2254 718833.2931 1204243.664 1859855.349 1950199.297 0 81120.32927 1303320.447 1872634.251 2472545.689 0 1931328.555 785436.4176 1720825.348 0 0 1149067.827 1350729.088 0 779853.2279 738035.556 464237.8485 1544226.605 1210017.947 718536.8794 0 529118.3425 0 0 0 0 0 0 755825.0416 214523.4559 0 727010.9893 511044.8598 855920.8802 1164756.88 171448.2676 1190942.817 1141957.724 0 970359.9997 750562.0074 1739779.591 0 0 2534914.747 1203166.722 1429896.983 422537.742 487923.9255 0 0 879859.7761 0 689070.9959 2192148.858 1419901.805 0 0 3143096.299 1149227.293 1535814.651 434053.7357 504245.8366 257046.302 0 223530.278 870784.0638 0 2210759.144 0 0 C01850;C04552;C09764;C09982;C10031;C10115;C10116;C10191;C17787;C17957;C20508 Rosmarinate;Rosmarinic acid;Chrysosplenol D;345-Trihydroxy-367-trimethoxyflavone;6-Methoxyaromadendrin 3-O-acetate;Acerosin;Chrysosplenol C;Quercetagetin 373-trimethyl ether;Oxyanin A;Oxyayanin A;Oxyanin B;Oxyayanin B;Thymonin;Arcapillin;Irigenin;Versiconol M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=DOUMFZQKYFQNTF-WUTVXBCWSA-N;NA;NA;InChIKey=BTMNGQCCCWTUQH-UHFFFAOYSA-N;NA;NA;NA;InChIKey=BAIRXMVFPKLWSE-UHFFFAOYSA-N;NA;NA;NA 361.0952 77.7 3;3;3;3;3;3;3;3;3;3;3 361.1242_73.6 0 0 0 783727.3151 0 0 0 0 0 0 0 0 640047.1283 0 0 0 0 0 0 0 0 0 517337.5277 0 967351.4153 0 0 0 0 0 412319.4843 0 0 0 2021374.887 0 0 0 1109386.281 0 0 0 0 0 0 0 2976857.92 5004911.506 0 0 240603.2285 90651.35429 0 0 267913.4455 0 0 0 4316478.532 429115.9113 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 615244.4047 0 0 0 0 1751661.664 0 0 0 0 528867.0008 0 0 0 1846424.838 1180656.874 0 0 526248.5182 0 0 815648.6453 2751259.388 0 0 1225716.738 0 1550368.725 0 0 0 1752342.155 0 2793902.937 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2047315.833 0 0 4003800.96 0 0 0 0 0 4672819.906 0 0 1856795.115 0 0 0 0 2205004.454 371493.3896 0 0 2088812.435 2083285.74 0 0 0 0 0 0 0 0 0 0 0 2911690.901 1817425.193 3065148.579 0 0 0 1051970.01 0 0 0 0 2353705.587 3345326.822 0 0 2769599.557 0 0 0 2997038.498 0 0 0 982007.5973 0 2835794.469 0 0 1035619.418 2071423.663 0 0 C08324 Acalyphin M+H Unique NA 361.1242 73.6 3 361.1569_93.1 0 0 0 0 14090919.85 15615011.95 4659820.586 5517457.067 6809008.178 9286365.309 8835041.89 4578711.129 1216443.339 10362061.8 5680207.428 7952378.478 6549457.99 5443103.928 6845006.372 8606726.687 10787836.93 13843928.91 12475146.18 7499119.878 13202950.95 13337114.96 5189939.316 9441963.943 8836312.951 6377057.881 6417925.423 10133561.6 4651565.978 6458049.986 8280363.393 11751006.6 5906319.857 8443510.283 5927562.383 8815114.152 5493152.933 8605769 12358374.14 11554244.05 12927640.5 14407835.59 0 0 0 0 5693638.099 5101807.259 14625552.25 16507767.19 8059825.34 6118991.934 6639062.626 5541022.445 7275095.323 5938323.274 5052255.596 6661151.987 11556252.51 6077439.382 6743829.321 4816254.256 3652978.248 7969455.076 4279833.873 5936100.752 7215069.01 6983051.473 11693896.29 11299182.25 6110728.975 11196938.84 6056093.324 4314058.746 5875186.907 6634087.425 3680930.342 6137057.126 8705990.081 6464856.264 8538753.529 3906550.559 6728626.58 5930870.072 8275521.738 13958050.31 7965766.132 9756781.851 21838322.58 21226525.96 6078585.347 6262764.755 1361537.407 0 1659601.699 1629683.354 7714894.645 7670195.296 7234264.109 3655250.47 3800510.613 6482364.33 4490595.568 7191450.471 9362727.193 19820504.45 6201335.148 6026522.135 14785728.38 10026878.89 5500125.344 5979863.981 5114256.147 8934629.821 8338673.3 6961271.511 7280114.703 7221740.967 7627448.077 5429839.584 6140011.607 10521484.62 6433744.559 11562633.26 11238900.08 6966304.875 15023205.94 6602650.583 8468445.035 6659633.756 12407291.64 8407522.814 7710983.008 10116964.61 14507768.48 14553455.31 16113013.7 15605024.55 1728355.628 1674508.862 955469.1503 1264685.902 1146997.021 1121512.236 5321283.717 4790607.22 12110646.62 2897073.704 4171984.667 3839501.569 10394929.02 11450297.17 7789326.201 7024699.991 5130295.82 5814372.915 13208180.86 16422443.49 10843391.71 9262311.64 7242151.253 9177168.019 7914146.983 4600546.54 4448112.558 13816295.85 12386516.36 8773915.083 5483333.093 9829593.109 12800237.22 16383159.84 14044967.25 7729198.802 16809087.39 11758542.36 9893331.72 9503214.023 8838899.973 11320560.4 12279297.94 10687664.37 10653003.99 1217362.713 1437280.306 1251052.852 3171916.884 C13676;C17302 LY395153;AL-294;Ethyl 2-chloro-3-(4-(2-methyl-2-phenylpropoxy)phenyl)propanoate M+H;M+H Multiple NA;NA 361.1569 93.1 3;3 361.1836_14 215242.3761 925135.6821 0 0 0 0 0 0 0 2639334.032 0 0 0 0 0 0 0 15987.89519 0 8816761.245 0 0 0 1801874.959 0 0 187994.5241 0 0 0 0 0 157509.4945 0 0 1942349.182 0 0 0 0 193127.6317 0 0 0 0 0 0 0 1190498.84 0 457113.3395 490796.8324 475581.1714 448265.6505 420713.9552 443950.5796 401369.7252 548764.6722 398827.4576 512826.5984 424012.579 0 450275.0882 0 537870.291 475843.102 497121.1111 443653.0044 413153.6125 504435.3907 476147.5762 467450.2845 467055.6639 522420.2952 471756.1568 505800.2354 677424.7975 468055.0935 476124.1197 488011.0315 414399.1052 455245.1006 762989.8657 469037.0458 454465.0579 0 489124.524 1093832.356 439280.9021 462748.8718 482757.7018 510606.5124 10484520.29 0 467854.1038 481569.7005 0 0 601795.1153 310198.0881 347485.8631 343302.7498 305745.9963 0 338125.6907 314122.2107 355589.3107 318862.5674 323296.4058 289821.8557 332481.6217 315448.8493 0 301543.2521 329881.0381 293467.1845 358532.2304 317669.2125 354862.9657 343152.5903 288756.2743 393860.6994 319918.1612 301121.7033 1400211.316 345187.3205 328256.8357 331070.2601 0 308675.4844 0 310416.4393 314629.8601 316937.5293 0 341771.1917 310879.8329 594672.8706 0 11743845.73 0 334201.9125 312321.6742 292939.3876 0 0 76723.95901 79206.44774 134132.0027 75448.22471 3208868.318 92941.9674 80708.0059 81195.32382 0 777242.9365 0 48144.78289 53856.34294 71919.10404 626257.7883 1952783.969 1177467.724 1660408.17 45004.36252 0 76542.59177 91278.45078 81455.24419 6982218.796 0 0 478280.4776 0 330661.3113 0 0 1372350.695 0 0 0 0 158270.3697 0 0 0 0 39062.51984 38174.43671 0 0 C05775;C08732;C12677;C14484;C14618;C15361;C15726;C18044;C18753 alpha-Ribazole;N1-(alpha-D-Ribosyl)-56-dimethylbenzimidazole;Albafuran A;4-((2E)-37-Dimethyl-26-octadienyl)-5-(6-hydroxy-2-benzofuranyl)-13-benzenediol;Acrinol;Ethacridine lactate;9-Fluoroprednisolone;Isoflupredone;6alpha-Fluoroprednisolone;Fluprednisolone;6alpha-Fluoro-11beta17alpha21-trihydroxypregna-14-diene-320-dione;Descinolone;9-Fluoro-11beta16alpha17-trihydroxypregna-14-diene-320-dione;Zwittermicin A;3beta-Hydroxypregn-5-en-20-one sulfate;Pregnenolone sulfate;Oxadixyl M+2ACN+H;M+H-H2O;M+NH4;M+H-H2O;M+H-H2O;M+H-H2O;M+H-2H2O;M+H-2H2O;M+2ACN+H Multiple InChIKey=HLRUKOJSWOKCPP-RYSNWHEDSA-N;InChIKey=KGOOVUKZICPAIZ-FRKPEAEDSA-N;NA;NA;NA;NA;NA;NA;NA 361.1836 14 4;4;4;4;4;4;4;4;4 361.2021_34.7 2756203.508 0 0 0 0 0 0 0 0 0 0 0 0 1513830.444 0 0 898373.4687 2328422.461 0 0 0 0 248238.0289 0 0 0 0 4356393.758 3585654.877 0 0 0 4508177.705 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6806397.375 0 1236486.912 0 0 0 1521848.492 0 0 0 0 0 0 1799069.936 0 0 0 835945.8799 0 1487150.254 0 1098769.374 0 0 0 0 0 0 0 0 0 1024649.533 0 0 0 0 3844961.483 0 0 0 0 0 0 845113.0384 0 0 0 0 0 2254639.5 0 0 0 0 0 1351031.737 0 0 0 0 857300.2149 0 0 3532366.754 0 0 3853932.202 0 0 0 887885.8737 873479.1749 0 0 0 0 0 0 0 0 0 656023.9152 0 1840951.664 0 0 0 0 0 0 0 0 551928.4664 0 0 0 0 0 0 0 984063.5295 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 568582.4043 1293417.115 0 0 0 0 0 0 0 0 551142.5909 0 0 0 0 0 0 0 0 0 1411026.335 3780102.01 C00762;C01780;C07369;C09846;C10723;C18039 Cortisone;17alpha21-Dihydroxy-4-pregnene-31120-trione;Kendalls compound E;Reichsteins substance Fa;Aldosterone;11beta21-Dihydroxy-320-dioxo-4-pregnen-18-al;Prednisolone;Cinerin II;Tricyclodehydroisohumulone;Aldosterone hemiacetal;11beta18-Epoxy-1821-dihydroxypregn-4-ene-320-dione M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=MFYSYFVPBJMHGN-ZPOLXVRWSA-N;InChIKey=PQSUYGKTWSAVDQ-SRPWZAMTSA-N;NA;NA;InChIKey=MFJWBSPRMQOETE-UHFFFAOYNA-N;NA 361.2021 34.7 3;3;3;3;3;3 361.219_30.9 0 0 0 0 0 0 1167769.896 2895825.216 4698228.484 3385217.165 6197851.2 5055707.312 4682058.293 2837976.512 1938284.783 2561774.491 2289992.286 2254115.012 3790688.184 2526398.506 0 4459396.828 167414.0376 7091802.074 0 0 7146823.085 7354046.041 4661843.046 8403846.489 5206059.43 4552018.968 368916.5767 4271807.007 0 5551835.076 4864707.687 4044539.184 3865015.693 0 4975229.817 4024190.347 2023382.758 3269082.754 0 0 0 0 0 0 0 0 0 507122.1511 3515333.864 1844472.473 498315.2984 4353922.135 3369184.684 2767824.257 3356017.78 3765747.471 4738119.668 4098594.041 2681360.062 5339369.002 4503220.317 3933410.607 5645736.382 3991420.284 7004598.946 5181869.149 612369.6122 538953.0002 4081418.535 7191407.772 6293383.103 3331860.739 5255601.21 4155265.118 2687847.337 3969238.399 4507269.721 4220931.288 3166101.782 12602197.47 4211835.388 5185957.298 3670340.986 3598284.576 3327716.186 4186096.474 0 0 0 0 0 0 0 0 0 0 3506284.613 4900951.814 3890247.563 3898988.11 6294992.809 7866989.417 6678897.072 3568405.849 3946305.327 1622887.49 3371796.671 5164404.464 6557522.964 4465027.448 2464606.347 6554344.035 7749490.868 3285829.821 0 0 4129506.602 4455011.332 3690319.242 2686147.006 3358302.799 6014642.761 6305542.5 4036004.032 5393474.181 4388436.868 6866290.497 8115168.554 3167291.721 3820836.458 2456727.388 5543411.698 6740858.108 6159971.291 0 0 0 0 0 0 0 0 0 0 4074923.322 2608417.952 2217769.659 1879020.109 3853132.306 2555600.778 2345609.93 5157069.98 6649573.135 3345692.496 4976424.757 4403352.975 0 2420124.616 8172588.519 4824567.393 6847666.049 0 0 6007990.313 3254283.966 4567567.957 4477252.709 5511270.237 5622913.086 7276175.277 4534676.767 8060741.051 9516232.138 3297732.261 4292476.894 4145136.797 5365519.769 4401982.691 3190769.307 0 0 0 0 0 0 C15148;C15271 9-Fluoro-16alpha-methylpregn-4-ene-31120-trione;9-Fluoro-2alpha-methylpregn-4-ene-31120-trione;9-Fluoro-2alpha-methyl-11-oxoprogesterone M+H;M+H Multiple NA;NA 361.219 30.9 3;3 361.2372_26.4 0 14347819.85 5738894.019 5408025.208 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5791073.139 5921938.679 13310974.44 13503574.07 6828694.235 5765584.571 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7211346.466 6511768.896 12588152.51 12152776.77 4722564.384 6405305.85 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4610204.155 7477662.842 11622412.04 12251699.87 4330034.456 5813317.45 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7115131.907 5734740.592 12875971.63 0 C14939;C15314;C15450;C20406 11beta-17-Dihydroxy-6alpha-methylpregn-4-ene-320-dione;6alpha-Methyl-11beta17alpha-dihydroxyprogesterone;11beta17beta-Dihydroxyandrost-4-en-3-one 17-propionate;11beta-Hydroxytestosterone 17-propionate;S 1033;(5Z9alpha11alpha13E)-911-Dihydroxyprosta-513-dien-1-oic acid monosodium salt;Cannabigerolate;CBGA M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA 361.2372 26.4 2;2;2;2 361.2699_126.5 0 0 0 0 0 1258041.975 0 953148.3066 436599.9613 0 0 560794.4466 0 0 0 0 0 0 0 0 0 630230.2831 0 0 1306844.092 0 0 0 302470.1872 0 0 0 0 0 0 0 0 0 0 0 0 0 0 438210.9069 0 377187.1543 0 0 525822.0688 0 0 0 0 0 728256.3803 0 0 0 0 251472.3599 0 0 0 0 329576.045 0 0 480250.7843 0 499112.8097 0 0 0 0 0 0 0 1190663.933 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 742114.4027 0 0 0 0 0 164786.1988 720549.434 0 0 0 0 1644061.685 0 0 614564.6751 0 0 0 440863.5174 0 0 0 0 0 0 0 439557.064 454921.3941 0 0 0 0 0 0 0 0 0 0 0 0 316670.6025 0 716706.0031 0 0 0 851585.3779 862337.591 0 0 0 0 0 0 412134.6788 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345322.8669 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 421077.8919 0 - - - - - 361.2699 126.5 4 361.3221_26.3 57277482.69 32300304.8 17590861.36 17064538.56 26160056.94 23975716.08 46448334.21 51362921.09 50063418.67 49716519.05 41672166.56 46428187.54 37385831.04 40707215.58 54154278.47 45726261.98 51972923.79 49598090.87 43495832.58 55618223.74 44152279.27 40908935.04 55883002.87 47195800.3 23442139.89 23409223.28 47571425.23 41035487.8 45409302.98 30218714.25 50673298.9 51813835.47 57291961.26 51093825.29 44212070.62 23745223.9 48811631.97 26039934.09 53974303.19 48094175.73 46036684.32 33030905.35 40845843.37 31548089.8 21077438.63 22370516.09 12168787.06 13971259.82 29102035.4 28414594.18 9507077.384 9585729.591 20930348.84 24600322.48 21005872.54 42960275.34 43897773.44 44151742.91 43933463.55 40353451.41 47823772.41 37662388.75 38118724.97 50492394.71 41895730.02 49442922.86 44650537.34 51208014.85 47989998.75 53626097.98 47120243.34 47967742.06 27417560.78 24582320.55 51823459.74 56052878.76 47145042.03 41594991.25 42859392.39 39121090.57 51166924.94 48329763.71 41183790.43 46095766.48 47847332.87 49663462.23 51885551.72 49331345.81 42084198.03 52195804.05 55222671.52 49320306.23 26733384.52 23570547.9 10739298.59 10531372.62 33666150.16 37476379.12 10610650.21 11786973.06 21379540.58 22375322.94 46159917.79 46961495.53 53626374.79 53209280.16 44040152.91 43775669.81 40728647.73 53724165.08 36392534.86 41872534.02 40501661.79 39541614.69 39760872.54 42740180.05 51562096.31 43418073.83 41433392.96 51237498.11 24472301.1 23281165.94 51683788.22 47385147.11 50654860.21 45620998.15 46685232.28 44769832.66 48171111.87 49991337.25 49400510.2 48808898.95 42998175.84 45071566.61 52316303.05 43466567.95 47762862.64 53151617.49 50228359.65 43371092.53 20228254.48 18177722.81 8719366.61 8860791.801 36893074.34 27829197.89 12235871.55 12808180.83 26044101.66 27088893.89 46479996.57 53836994.56 51680951.34 46497488.98 51693332.27 51044080.76 32881771.21 29720724.98 44546247.78 49414050.02 43364961.63 42420217.24 44820340.51 36908346.16 41541314.39 45475588.04 49651042.37 27790740.78 24971241.89 47183363.77 43698677.23 35270680.57 47421561.38 43689824.24 38533197.26 56506144.89 44872649.24 42645819.99 29985400.52 47700507.73 46395639.87 48312082.17 50062308.69 55003072.73 46270344.73 21691081.32 24844491.57 12293311.46 13002765.18 28045188.44 52940604.6 - - - - - 361.3221 26.3 4 361.8646_74.6 3786575.021 6540123.97 1541736.303 1254494.186 0 0 391338.7162 0 0 492975.1639 797125.7831 0 0 369300.0513 1097938.3 449992.6047 0 1920448.25 610701.6545 805001.7903 396162.8414 685569.0202 4252697.909 608450.9623 828956.5162 716862.9845 0 826711.203 613781.2809 0 0 0 403471.5043 0 719995.2686 0 0 0 0 0 586829.8786 1789550.822 1044745.525 536918.0185 728505.9993 458512.3948 1562504.954 1676731.973 6091788.911 3497202.238 90047.00814 92684.47702 0 2225004.708 0 0 0 0 3053539.054 0 3057680.771 4635295.925 3479683.212 1359536.045 0 1675744.605 0 3905882.069 0 0 0 0 2086867.911 805616.0605 0 43657.026 674032.2293 0 1075407.501 0 0 3653063.504 0 0 0 0 0 0 0 0 4288393.714 0 89673.43739 34755.56853 356629.599 46283.25807 2700932.151 936997.6824 1194142.555 1035909.042 1597105.419 1012322.294 0 1428139.06 0 0 1618527.433 0 0 0 0 7478811.354 0 0 0 0 0 0 0 0 3223593.325 1062694.949 0 0 0 0 0 887953.2167 0 0 0 0 0 1307181.008 0 0 0 0 0 0 414929.2272 410349.677 978613.9286 768622.0437 1622535.439 1448659.349 1060405.707 955532.4912 2135889.486 2946432.648 424900.5362 3885657.331 4340106.049 1541982.466 0 0 0 0 0 0 0 0 0 0 0 0 0 856013.649 386736.1764 0 0 0 0 384271.093 0 0 890139.2174 0 0 0 0 0 2063198.775 0 0 411091.8081 910049.6244 702538.1643 678293.6456 1428273.181 1743861.3 - - - - - 361.8646 74.6 4 361.8781_48.7 0 0 0 0 0 0 0 0 0 0 0 0 0 2122513.297 0 2546946.656 1743392.943 0 0 531568.8591 939441.0236 0 673935.1705 0 0 0 654489.1329 0 833360.1412 0 929688.296 4765291.645 2350362.219 1079252.569 1480205.458 0 0 3313029.327 799039.0208 0 0 650133.7263 1295714.336 1367153.125 0 0 0 0 0 0 0 0 0 0 1496604.181 1994126.851 1245184.872 685634.071 0 401228.0657 822338.1992 335689.06 0 0 1483560.984 0 880721.1594 645646.2875 696533.554 579772.6728 2173181.939 0 0 0 1337508.215 1772646.979 978382.1191 3691131.85 1253841.871 1874225.484 2498296.85 364397.3981 2638547.379 2958837.169 743831.3334 1184393.887 761966.2307 933170.6062 1203276.111 607892.4217 1409444.601 1770242.733 0 0 0 0 4185105.851 0 0 0 0 0 2225620.932 0 1554198.169 147385.6983 0 2305525.992 741684.9274 0 1513381.269 0 2513038.318 756683.1163 676110.95 2330399.275 484127.6287 820374.3698 1327513.334 1212060.802 0 0 2024839.93 2328267.881 1829674.102 1521591.705 3194128.871 826518.9264 2899135.399 1108503.814 1930802.725 1411824.646 1309381.894 541641.8071 2435017.895 582668.1637 1552004.606 1310049.479 894585.349 0 0 0 0 0 2408385.984 1770877.085 0 0 0 0 0 0 0 72660.33773 1739401.996 674255.13 0 0 1119306.047 1515984.316 0 923173.6958 0 0 0 1142353.127 896268.0628 0 0 2170548.537 1007695.132 1201878.464 743702.1463 921596.1586 3995368.647 2125619.999 2054794.454 588013.6918 0 1165105.8 1122026.936 1468815.512 658469.0179 0 1257022.771 0 0 0 0 0 2978877.779 C19211 1-Amino-24-dibromoanthraquinone M+H-H2O Unique NA 361.8781 48.7 4 362.0192_64.4 5974935.473 2019908.816 0 3019816.605 0 0 0 0 0 0 0 0 4976193.262 0 0 0 0 0 0 7338127.77 0 0 929757.0539 0 0 0 0 5091691.766 0 0 0 0 0 0 0 0 5595355.005 0 0 0 0 0 0 0 0 0 1846584.186 2512500.872 6949413.853 2272806.839 2265282.794 2380112.101 0 0 0 0 0 0 0 1500620.175 0 0 0 0 0 0 0 9359752.559 0 0 0 0 0 0 0 0 0 0 0 3231331.213 0 0 0 1827267.621 0 1669753.535 0 0 0 0 0 2588797.386 0 0 2113854.214 2214087.022 2818389.079 2813236.737 2496775.742 2313386.47 0 0 0 0 2940488.132 0 0 0 0 0 2796050.415 0 0 0 0 0 0 0 7481501.946 3200393.68 0 0 0 10320390.05 3614609.446 2700224.554 614270.3293 0 6708882.88 4151748.795 0 1750863.04 2275422.305 887953.0422 2351013.791 0 988561.3715 0 6577613.889 0 0 0 2333445.452 2139860.776 2434288.011 2002329.507 1903373.792 1886596.637 0 0 0 0 0 0 0 0 0 0 0 5389389.525 0 0 0 0 0 0 0 0 0 0 3326405.744 5835132.788 0 0 0 0 0 3504343.331 0 0 0 0 0 0 0 0 0 1614767.966 2393632.662 2114351.588 5107853.222 C04336 N-Glycolyl-D-mannosamine 6-phosphate M+2Na-H Unique NA 362.0192 64.4 4 362.0867_27.1 0 0 0 0 4860448.834 5171348.247 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4195714.651 4183379.551 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4487796.54 4576035.867 0 0 0 0 0 0 4544974.717 5756699.915 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6801086.046 4476554.018 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6760460.024 6280232.422 0 0 0 0 0 0 6613558.027 7050087.516 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6929731.156 6303748.26 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5976091.31 5842007.651 0 0 0 0 0 0 6569915.37 4317523.22 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4133768.23 5696395.821 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6100329.678 6064966.422 0 0 0 0 C00994;C07502;C10836;C18763;C19594;C20018 D-Prephenyllactate;Topiramate;343-Tri-O-methylellagic acid;Quizalofop;Aflatoxin-M1-89-epoxide;Gonyautoxin 5;Gonyautoxin V;GTX5;Toxin B1 M+ACN+Na;M+Na;M+NH4;M+NH4;M+NH4;M+H-H2O Multiple NA;InChIKey=KJADKKWYZYXHBB-XBWDGYHZSA-N;NA;NA;NA;NA 362.0867 27.1 4;4;4;4;4;4 362.0988_81.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 811563.2705 0 0 0 0 0 0 0 0 0 0 259751.0902 0 0 1236202.131 274601.6562 3778744.008 830381.3262 0 913020.5344 2083928.292 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 537138.7802 0 0 1799643.845 0 0 112402.1903 0 0 0 2341919.547 0 47381.90379 0 0 1856875.561 1399727.399 690934.7624 1192610.448 0 3055170.464 705518.2037 0 0 1074447.181 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1565679.75 315324.1161 0 2006895.964 1074626.795 0 3154614.752 0 1628911.658 0 0 0 0 0 0 779692.8304 0 0 0 0 0 0 0 0 0 0 1006142.807 0 0 0 0 863632.6177 436053.1131 0 458789.2924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247525.9398 0 0 0 0 0 2436440.803 378983.4059 0 0 0 0 0 0 1890173.382 225756.4417 2179828.126 0 0 582255.052 3283001.865 1119556.577 0 825858.7679 463388.3571 0 1616716.448 0 714345.7082 2659344.238 0 0 0 0 0 0 C10019;C10166;C10199;C10527;C12168;C12174;C12239;C12390;C12399;C18599;C18815;C18840;C20637 Apigenin 74-dimethyl ether;Apigenin dimethylether;Piplartine;Piperlongumine;Afrormosin;Sayanedine;Crinamidine;Haemanthidine;Hemanthidine;9-O-Demethyl-2alpha-hydroxyhomolycorine;Dehydrorabelomycin;19-Hydroxytetrangulol;Coumafuryl;Fumarin;Triticonazole;R1128A;5-(47-Dihydroxy-2-oxo-2H-1-benzopyran-3-yl)aminocarbonyl-4-methyl-1H-pyrrole-3-carboxylate M+ACN+Na;M+2Na-H;M+ACN+Na;M+ACN+Na;M+2Na-H;M+2Na-H;M+2Na-H;M+ACN+H;M+ACN+H;M+ACN+Na;M+2Na-H;M+ACN+Na;M+NH4 Multiple NA;InChIKey=VABYUUZNAVQNPG-BQYQJAHWSA-N;NA;InChIKey=JSDXTLJPMLRQOB-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA 362.0988 81.7 4;4;4;4;4;4;4;4;4;4;4;4;4 362.1176_86.6 0 0 11905530.92 12324597.59 5457700.961 5786283.454 0 892716.0522 2183334.526 3095153.605 3852156.11 1388692.703 1644942.453 2961053.814 1298925.329 3667249.624 1444163.092 0 2414492.857 1919860.277 2769806.223 3115959.603 935598.4761 707481.902 5724730.361 6406601.518 757076.8906 2366717.538 1901675.102 0 0 0 2479105.875 1005860.287 2466459.353 2116877.994 1599598.82 938902.0403 0 0 3364279.729 3449998.509 4002527.812 3396726.874 6679653.767 7637964.762 12803824.62 12110069.33 0 1026663.787 9474053.175 8684382.468 0 1198851.448 0 0 0 0 0 0 0 0 2093831.343 0 0 0 0 0 0 0 0 2035461.965 4685902.434 4362359.923 0 0 0 1751898.297 0 0 1682929.784 0 2405854.124 2709652.723 1891435.412 0 1675159.757 0 0 3747602.598 0 3332057.054 4106355.61 3709878.759 9439014.718 12298489.9 0 396091.9279 13743767.93 13037914.66 574327.1174 564200.8693 3802306.312 0 1877303.06 0 0 0 3110475.948 780325.897 5691645.102 0 4781258.745 3347828.494 0 0 2674371.659 2817862.189 1892491.094 2496830.048 3356396.006 0 0 1210052.129 2141915.922 3374422.554 0 2065261.343 4076293.95 1494237.474 3891155.074 1241132.668 2555274.462 1917215.358 4401563.99 2487859.382 1665689.732 2094051.544 3953222.528 1872494.439 5131252.667 5225823.547 11405320.73 11430703.41 0 0 11396050.37 12322190.93 0 0 4217806.837 0 0 0 1546132.304 1681087.396 1655007.431 3151913.625 405453.013 1853304.701 4854932.62 4202230.616 6382250.028 3073243.258 1854273.891 2480459.723 2076960.061 0 0 4349691.273 4075106.467 1794298.072 0 3331472.618 5249765.126 6547297.332 3387979.568 801731.419 5257820.983 3572591.684 1980710.932 3727238.472 2934872.702 4271937.407 2823624.78 3634172.187 3660217.026 13347716.5 13578234.33 0 0 C11152;C16910 Tetraphenylphosphonium;Acutumine M+Na;M+H-2H2O Multiple NA;NA 362.1176 86.6 4;4 362.151_34.5 0 0 0 0 67043888.16 60979206.62 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 56915236.69 60257190.89 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 57225632.76 56191567.61 0 0 0 0 0 0 49594315.02 47121483.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 48958054.38 48990556.99 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 62043082.45 62176942.76 0 0 0 0 0 0 44954434.41 44280977.56 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 46285306.47 47508761.05 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 62082485.4 62839552.94 0 0 0 0 0 0 39627950.19 42872232.81 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44651100.31 44630310.46 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 66252856.42 65404932.42 0 0 0 0 C07321;C07660 Ofloxacin;Levofloxacin;Ofloxacin S-(-)-form M+H;M+H Multiple InChIKey=GSDSWSVVBLHKDQ-UHFFFAOYSA-N;InChIKey=GSDSWSVVBLHKDQ-JTQLQIEISA-N 362.151 34.5 2;2 362.1618_96 0 0 0 0 0 802935.2361 854728.9663 652400.1105 321776.3945 520239.0856 1025587.692 0 0 1182844.558 458636.0489 0 0 1319479.303 580729.5939 526888.5026 1327929.067 1376921.518 970983.4545 0 0 0 0 951755.2137 1932371.026 0 1784723.452 96679.98148 681647.1152 0 491852.874 0 0 806946.2612 775382.3476 750278.1375 312115.1677 0 1162097.965 1278822.445 0 0 0 0 0 0 525880.4425 0 0 469113.3321 322010.3524 316632.4156 552201.5591 556906.2277 632068.0162 0 468776.6142 554597.4489 0 0 0 1284863.067 0 1060715.192 2099955.448 0 576220.7653 0 562004.2364 424885.3596 616380.1476 1077103.132 683966.4547 1298862.991 0 0 0 0 0 0 488466.0645 0 0 0 725946.2911 1136440.857 0 642467.0694 1633919.86 1703102.311 0 0 0 0 0 0 152327.8279 0 0 489032.3169 314587.1031 322028.6805 0 2424225.812 0 2067208.049 475377.4493 877492.3631 1193401.17 853711.0797 466157.5001 505688.0565 0 0 471661.7243 467218.7684 634108.2727 419466.9995 809372.5053 329431.1957 0 1052479.464 1767679.136 640440.5176 782155.6833 0 1397622.82 330927.6129 0 0 0 1425551.119 728138.8627 612231.5496 1290309.98 894447.9005 1452575.042 1525906.077 0 0 0 0 0 0 88990.95129 0 913255.7679 0 246721.591 146270.1387 699024.4858 981544.6667 0 0 0 0 1510841.864 1698797.252 990977.4184 946237.476 0 0 460186.946 0 263925.7246 1601685.943 1205071.788 555318.8241 481762.2734 782844.6907 2202653.083 1871241.058 1376372.723 573506.7265 0 1229191.6 734111.8043 868042.723 814205.3485 0 0 1311113.739 1278071.116 0 0 0 0 C08514;C12169 3-Acetylnerbowdine;1-Epideacetylbowdensine M+H;M+H Multiple NA;NA 362.1618 96 3;3 362.1648_40.1 0 0 0 0 4416990.941 4645782.24 12981325.35 6519440.281 7571540.121 5813717.332 6617252.994 5087733.918 0 5802788.775 6814787.151 4114993.715 4561285.674 7900924.679 9177842.317 6818901.593 6592717.349 5094876.557 3844712.692 3166556.27 0 4981935.778 6574788.1 7592362.332 4026126.331 0 6125128.009 11525025.96 6627057.722 4243237.057 27137079.76 0 6212084.649 6303739.961 8312743.715 7213831.988 5781561.194 6487239.176 5002664.197 6054415.714 4825597.048 0 2691456.001 0 0 0 0 0 3493530.609 3627180.617 3483496.115 2361215.69 1656950.377 8358462.603 14612342.3 2132678 6727303.951 2650274.587 594572.9474 8669838.011 5243055.832 8860395.971 12092521.58 2036778.152 12636857.45 8981663.348 3384487.148 11648532.42 4221497.65 4338372.368 9807241.74 13299063.91 6978542.541 5274763.473 15215521.53 10553243.52 7674366.183 10321742.67 7087671.383 12991931.3 6559258.416 1635378.907 12753778.58 10963641.71 9183687.074 15855816.77 8908409.133 6664353.833 3268551.614 2940660.954 0 0 0 0 0 0 4390638.331 3677538.548 9732119.947 14749503.2 3648140.348 6237275.106 10343563.97 9451966.192 8448202.961 1477032.424 5845652.733 6183781.151 11732315.9 5750688.521 5488517.383 10196428.27 7743084.071 9257530.404 2677415.631 4109357.069 4146520.637 4418045.401 5895495.712 6519705.2 5741753.378 11295709.37 5535676.202 14222492 3865745.439 2093419.045 6198945.191 6744526.565 7541074.451 22368940.52 9035558.079 12401614.25 10069659.67 7237198.491 4438827.176 10139902.12 3190723.11 3320303.052 0 0 0 0 0 0 5729938.963 5806021.53 6044118.559 11099004.44 3560153.258 9164669.097 5938216.997 5764902.714 3595920.303 0 3824203.898 7356536.927 6810209.465 5539342.307 0 0 0 9096020.41 5362357.69 6156347.42 5841759.36 5630661.309 4710724.111 4686850.94 4957495.438 11283037.29 3407114.155 19546168.01 7068804.549 4248802.647 5993082.106 6247214.552 5944549.304 5433276.858 7021284.978 21601206.74 15875527.86 5189390.1 5061785.403 0 0 0 0 C06979;C16903;C19219;C19220;C20122 Enoxacin;Perazine;Dibenzahacridine;Dibenzajacridine;Dibenzchacridine;14-Azadibenzajanthracene;34:56-Dibenzacridine M+ACN+H;M+Na;M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple InChIKey=IDYZIJYBMGIQMJ-UHFFFAOYSA-N;NA;NA;NA;NA 362.1648 40.1 4;4;4;4;4 362.2409_88.8 0 556220.9977 0 0 599605.9926 0 0 0 0 0 0 0 0 0 361617.9141 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202963.7275 0 0 0 513749.1069 485366.3053 0 0 82410.65059 438145.7028 0 0 276855.5515 0 440319.8244 0 0 0 0 0 0 0 0 0 385740.8426 0 697275.1072 145329.3609 622878.5895 517034.7397 0 0 0 0 0 722595.0944 0 0 659745.0438 0 0 0 0 429010.4902 492289.1344 517994.3113 732371.6849 416818.7132 581802.8749 802139.8764 642575.1392 790766.722 863387.4651 614779.0258 157143.0644 0 480525.1505 750608.8822 319445.622 0 0 0 0 0 0 0 785658.3955 241218.0436 397326.1246 243578.7099 427383.4392 0 0 428021.9485 238931.3834 0 642011.6209 417189.1437 647744.4315 551028.1807 0 276109.6282 715817.5639 0 0 0 0 0 931534.7188 0 0 781789.1431 0 0 0 512658.8599 406717.0039 347696.1225 841310.989 702000.2745 401226.9627 0 0 158691.2183 523992.1175 609127.574 560606.4879 415311.5295 290281.4559 314904.072 1152066.098 634688.5806 0 0 0 0 476398.7097 903410.4052 0 0 0 0 360847.1386 509279.4592 474773.5834 0 0 591007.4406 403815.1743 647016.6986 783619.7611 0 615177.177 538661.927 0 701165.3263 873961.6864 410390.0057 530158.8958 0 0 416160.7614 0 476659.2639 160189.7756 549331.958 0 C10806;C18866 Funtumine;Iprovalicarb M+2Na-H;M+ACN+H Multiple NA;NA 362.2409 88.8 4;4 362.2412_260.8 0 338844.2089 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370734.5942 336620.7272 0 0 345631.8183 484197.3488 0 0 0 0 568882.4144 0 0 0 0 0 0 0 0 0 0 0 229579.7939 0 690681.3869 541278.5586 0 0 0 0 0 508579.2126 0 0 0 0 0 0 0 436565.362 0 487636.6076 473349.9416 0 320988.823 329098.6336 439374.0672 590358.9339 609969.4944 693845.4275 0 0 476302.2263 594486.0356 709804.5053 0 0 0 0 0 0 325588.3763 423739.6835 0 0 0 0 475299.3178 0 278104.226 0 0 312177.6049 446952.0233 594576.3449 173524.1648 0 415187.552 477242.7104 0 197708.9932 0 252113.6871 0 177948.3695 0 0 473117.0017 0 0 0 0 485943.773 470892.8582 223303.1218 280981.7652 347601.0286 0 0 252447.6449 469052.041 596988.0795 534402.0417 0 601788.09 659094.5257 694061.0603 278331.7833 0 0 0 0 225072.8835 367670.5801 0 0 0 0 668672.716 479877.3062 405705.0009 0 0 439978.5835 367142.2105 309951.0679 220966.3367 0 584376.9661 553561.8334 0 342919.0763 442216.3939 231542.9375 549500.4829 0 0 386556.8067 615024.9581 272238.4784 352164.6906 447907.7082 0 C10806;C18866 Funtumine;Iprovalicarb M+2Na-H;M+ACN+H Multiple NA;NA 362.2412 260.8 4;4 362.2535_10.5 650434.88 1669920.22 2658057.703 2323332.074 0 0 0 0 7126580.637 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172932.2455 0 94811.03425 97155.20452 0 0 0 0 0 1639303.935 230664.4915 0 0 0 103105.6292 97577.91993 0 0 0 0 0 0 0 2216693.7 2480619.822 1329762.632 4329784.586 3487587.69 5917632.001 0 432394.0664 430207.416 430832.0562 0 397961.0141 426799.3441 465870.3566 404906.6199 0 0 910628.6573 610377.4673 561169.3663 567815.6255 561415.7264 483697.0473 978841.1702 481162.98 535840.1651 414165.0605 518395.0322 488384.4435 524229.0132 494820.6684 518193.4648 480977.8003 451567.5435 465645.0273 481539.3483 517365.3454 566746.6086 573925.1912 523707.3417 523388.8763 464000.2598 469846.2584 482165.9003 499609.9408 503264.919 494008.6635 506839.5981 6478998.092 4835014.45 4382147.298 3371019.106 5680198.929 6623220.629 0 458270.0221 453779.0064 457626.7947 445197.608 468997.7767 455646.2784 481806.7092 448806.3251 1673417.68 394542.6952 465046.0553 405191.6822 464668.5745 462341.7824 471530.17 512446.0764 469217.4706 494056.7184 472993.7892 475312.2767 451075.74 473387.8792 482637.6704 461694.0252 476212.4427 476707.1943 465813.0965 450698.2592 831809.4872 481661.5049 450349.4669 435311.1324 442054.7022 447059.3436 422153.9109 455821.4295 452307.3343 484646.8753 485829.6487 439709.0361 440459.9714 6093667.314 5941552.087 3706886.987 3580343.008 5809343.12 6285171.641 420316.5047 421949.4037 414871.54 462906.4796 457262.7648 463742.017 454382.6598 469107.8752 0 0 435355.7845 464625.9628 431275.7015 409082.5999 446939.5682 448951.0763 456979.0048 457862.557 443007.8589 445101.622 440280.8506 378351.707 411120.6736 401918.939 0 389647.9918 374267.8851 376083.5948 0 391118.3487 374713.0065 407696.4657 368840.2372 368808.752 382364.2937 0 403574.2713 0 0 6129483.432 4836074.271 3001474.187 1174252.65 C10777;C10779;C10786 (-)-Ormosanine;Piptanthine;Templetine M+2Na-H;M+2Na-H;M+2Na-H Multiple NA;NA;NA 362.2535 10.5 4;4;4 362.29_25.4 4746931.414 0 0 0 1476423.302 1567410.427 3811847.916 3443418.929 0 3354856.179 2637832.615 2394698.361 2678861.364 2467330.398 3403218.023 4023792.94 3208800.518 3568633.25 2632797.961 3283264.329 2434356.823 2694472.061 4647823.15 2719349.03 1004459.535 1001140.807 2940798.291 2106104.209 3183941.268 0 2939409.741 3357090.29 4214028.165 3074084.413 2956627.33 0 3258517.929 3279718.265 4362537.913 3198235.105 2293648.198 2665242.175 2449551.555 1854043.053 1238323.702 1300506.719 0 0 2168687.246 0 0 0 2011552.608 1852578.353 2773376.464 4115484.143 3398259.017 2661640.614 1709501.669 2607554.322 3217533.746 2523126.754 2575648.889 3135756.808 2540504.851 3061753.906 3356514.333 4182703.068 2361555.919 3633566.522 3065889.444 3066732.693 1740487.527 1515911.823 3012603.673 3304264.274 3406199.586 4458639.567 2731123.056 1157060.784 3808549.37 3918732.02 1935109.432 3042821.513 3226824.829 2746242.018 3014566.264 3432067.149 2699195.344 3401387.695 4039089.539 3384021.285 1590028.302 1384012.851 0 0 2191335.294 3022904.115 275307.3634 252251.5447 1937511.043 1906142.768 2927108.783 2892257.215 3589298.081 3164664.972 2606075.543 3506381.001 2845899.379 3259092.702 1849429.293 2906337.232 2452509.255 2578127.369 2273372.391 3352748.964 3133174.695 2185035.312 2855147.13 3075050.515 1910867.278 2001108.918 1072736.205 2621131.218 3361906.856 1969877.258 3071853.234 3552331.551 3547969.397 3505662.864 4060755.484 3240074.487 2587869.341 3565272.265 2824206.597 3034944.783 3541122.621 3284280.102 3489900.74 3486675.697 1835549.083 1848821.835 2183726.885 277001.5242 2342335.108 0 458480.508 453004.1812 2000522.499 1934522.2 3160671.044 3960974.175 3218563.898 3936496.591 2820562.156 2879298.842 425818.2132 0 2806139.737 3536018.439 2586217.076 2111910.905 2880680.309 3434420.137 1310343.635 3737015.856 3328786.534 1891416.985 1392419.321 2705284.394 2959293.384 2364220.068 2770499.167 2374938.781 3366709.636 2960138.29 2199744.613 2614734.969 5409752.992 2468071.571 2373610.612 2399938.618 2895427.527 4495271.513 4403201.831 1754762.965 1774528.823 0 0 0 3778716.71 - - - - - 362.29 25.4 4 362.3246_26.4 3999177.073 0 0 0 1863500.652 1635189.19 2640756.263 3428032.626 0 3278808.455 2520219.856 3136448.898 1618148.911 2341284.353 3206391.121 2160002.159 2847150.491 2764774.047 2676555.206 3294413.414 2730522.353 2265474.32 4068397.715 2755266.431 1654261.196 1728665.918 2618163.409 2476811.199 2922594.462 0 3324238.566 3051273.186 3585585.119 3012869.633 2501213.547 0 2709238.563 1476567.169 3310704.806 3036095.12 3090373.448 1696964.494 2153481.438 1683533.2 1374133.27 1513359.4 0 0 0 0 0 0 0 148176.9064 0 2697902.988 3488437.78 3358428.651 3178006.046 2311164.983 3352791.844 2347891.579 1509472.456 4395795.205 2375567.328 3972140.107 2354603.778 4518099.264 2307893.159 5494497.703 2632796.591 3183303.995 463585.289 503962.0707 5903910.228 5098963.434 2630517.638 2813702.025 3502435.427 1067565.549 4256076.828 3118757.679 2217438.248 2019596.933 4943530.294 4294078.091 3874893.988 3336073.675 2456015.393 4739099.683 4627084.269 3875643.69 384102.8822 0 0 0 2853604.756 2686754.119 0 0 1774170.371 1823029.873 3099443.61 2916330.019 3303129.882 3573349.102 2649962.377 2585913.33 2826095.09 3521485.739 1836951.166 2488183.921 2532327.941 2706617.237 2465321.565 2546896.078 3100473.993 2409903.165 2908818.775 3216114.14 1967503.97 1663087.029 3421539.201 3694231.05 3047560.882 2348153.041 2587521.767 2916607.485 2898198.464 2872913.192 3501822.916 2821542.331 2396370.614 2962076.696 3004046.363 2676177.451 2793406.959 3185889.679 3143649.482 2482655.694 1495873.991 1598756.18 0 0 2598763.777 0 0 0 1814614.418 1768950.304 2775288.437 2902193.69 3227314.699 2706718.358 3084011.077 2808531.285 7831204.954 5636312.529 2713788.986 2960227.251 2375208.339 2451801.053 2619641.941 1982846.938 4059405.661 3154167.28 2784398.273 1624636.544 1668832.455 2500534.442 2222872.276 4062149.408 2650727.991 2263705.934 1669045.377 3022104.05 2170167.097 2460621.567 2372946.409 2483874.321 2413066.394 2964500.652 2500328.495 3193980.836 2550213.196 1395524.408 1924359.629 0 0 0 2792588.656 C06543 Solanidine M+H-2H2O Unique InChIKey=JVKYZPBMZPJNAJ-OQFNDJACSA-N 362.3246 26.4 4 362.6843_49.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1322947.18 1414568.093 0 0 0 0 706588.1851 1856514.441 0 0 0 1474599.454 1611324.365 0 0 0 1753039.832 0 0 0 1524297.57 0 1696234.667 0 0 0 1652710.424 0 0 0 1084379.334 0 1745797.79 932341.9281 1119844.43 0 1840991.034 0 0 0 0 0 0 0 0 0 0 0 0 1388785.477 0 1320013.673 0 1103292.646 0 0 0 0 0 0 0 1058457.056 1127206.772 974826.3138 1925434.985 2854119.504 0 0 0 1048050.835 0 0 2271713.992 1337910.055 0 0 1455376.417 0 1392005.707 1211276.443 0 1294947.308 503073.2289 1623486.983 2881831.6 0 0 0 0 0 0 0 0 0 0 0 0 755902.8075 0 1836652.035 0 1340627.1 0 0 1507676.945 0 0 0 0 0 0 1340223.201 1296922.7 0 0 0 0 2884471.249 1822346.229 0 0 0 0 1865677.954 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 362.6843 49.3 4 362.7011_58.7 4214778.444 17142083.82 12481038 12919256.75 5555525.791 1944934.644 1009768.376 3154680.884 0 3870199.465 3183495.425 4176887.035 2236151.498 3095988.956 4371687.661 4764554.715 2176192.779 3681309.031 6539927.98 2080212.59 6108854.166 4796489.514 957825.1763 4890294.298 20290601.03 2734103.462 6642582.928 573558.82 10533394.71 0 5659867.396 5069931.173 4239949.69 1143149.131 3329392.849 0 11279723.85 2766517.425 6552241.902 2826861.273 4360683.954 7536654.872 6714671.989 3009599.238 8437977.471 3377945.363 14490719.88 13137923.65 20391391.13 17617268.59 14277493.77 14470349.07 1427142.109 1586922.598 0 2802921.399 1111275.331 1647694.11 2443022.373 3776915.153 2211003.483 2978354.009 5819171.628 3388450.412 1975226.648 0 0 0 8713521.1 2384052.642 3151244.305 8490927.944 1128227.078 1909172.8 2196841.225 3219204.681 3370592.794 1265633.212 4528664.188 6550524.715 5982091.206 2906149.305 14287412.36 3697744.359 4370371.239 22762203.51 4343234.963 2390271.891 5221337.582 3177208.609 2689707.17 7839111.517 4153563.071 3407333.92 14165965.28 14302724.01 17202727.5 18565939.46 17067340.47 17432959.94 0 268199.2846 3614626.801 0 2409928.716 11208511.12 733737.3619 3768210.228 7042497.655 5694801.502 4762119.304 5236816.613 7494255.826 7429537.495 0 2438204.068 7158976.207 994154.4172 3710663.176 0 239451.2399 166670.714 3751431.783 3455738.729 4368509.213 3994339.999 0 5069915.451 9110832.121 7432886.582 5234068.142 0 1219395.336 0 4016578.66 1124952.006 3559803.049 3864786.97 6123552.86 6635544.863 2863345.75 3401925.562 17430816.21 15097289.06 19411784.75 15162562.71 15068161.24 14954787.03 708885.0559 1084058.217 783780.663 0 427549.6509 0 3225625.351 10198887.06 0 0 0 8216998.414 2185230.371 3850770.806 1344693.763 12389393.13 0 9105346.705 3670052.104 350231.644 672543.5097 4934216.529 3930170.229 0 0 1657910.651 9890544.61 3959021.532 2125204.124 0 8769622.629 7766706.603 10882149.66 2815670.358 3037477.914 882688.798 6327998.606 1399105.895 1431585.805 15275409.67 14488931.05 16668421.64 9102371.692 - - - - - 362.7011 58.7 4 362.8002_65.1 0 0 1450379.628 0 0 3271620.434 0 0 0 0 0 0 0 0 0 0 0 0 0 1212582.052 0 0 1537844.927 4063142.218 2184278.397 1463530.194 0 788058.0154 1233307.587 1275717.952 0 0 1616037.226 0 0 1044917.11 1264856.404 3105755.564 0 1365368.634 0 1052666.931 1277158.753 0 2226898.69 1421341.451 1179494.644 0 0 0 0 1417393.07 3402978.068 1269504.731 0 5260437.991 0 1433079.65 3287132.675 0 1087279.659 0 0 0 2066718.15 1174687.938 0 0 0 0 0 0 1029623.459 1107174.573 0 0 0 2347593.14 0 1218754.913 1737529.761 1181424.163 0 0 0 1540622.37 0 0 2063747.488 0 0 0 1314782.408 0 0 0 0 0 0 1966588.884 3144094.935 0 0 0 1282376.331 0 1450526.232 1580009.11 0 2314997.838 0 0 0 1230251.509 0 1165749.517 1849898.788 0 1393126.502 1122395.548 1358977.797 1453942.517 0 1187717.225 0 1288139.811 1274439.68 1282304.301 2008597.743 1151755.498 2031088.27 1378440.85 1212636.842 0 1298913.533 1039076.536 4820924.307 1172792.592 0 0 0 1408512.906 943951.0064 0 0 0 0 0 3546059.3 2597479.139 0 4385174.732 3294301.007 0 1358986.796 0 0 1471715.027 0 0 0 1387284.123 0 1183856.539 0 1141504.621 2270057.776 1301376.165 1558732.113 1678693.26 1413621.744 0 964046.5656 0 0 2512870.962 3061918.011 0 0 1034028.863 1467152.749 910022.7081 1263369.448 0 0 850494.3488 1244657.085 0 0 0 1299331.168 - - - - - 362.8002 65.1 4 362.8184_50.9 0 0 0 0 1672728.582 3133681.883 0 0 0 3285063.117 2581321.37 0 1976999.542 0 1846259.912 1955834.026 2148923.235 0 1333295.724 0 2881302.487 3207110.123 1838150.771 3908490.589 3507080.277 2827058.798 4012862.682 1529642.611 3230162.881 8848847.133 1443500.968 0 2778287.821 1804058.503 2927986.125 1475201.115 1170656.453 2849815.326 0 1253460.909 1003964.417 6976683.619 3557957.144 1725198.751 6605848.41 4250808.52 0 0 0 0 0 0 6706133.688 0 0 0 0 0 0 0 0 0 0 1254262.513 0 0 0 0 3223475.644 2948066.914 0 4903919.768 0 0 0 0 3851233.392 0 2447074.389 0 4717765.041 0 0 2075518.802 0 2856488.349 0 0 0 2639555.862 0 0 1158556.403 0 0 0 0 0 0 0 0 0 2166593.789 0 2573162.378 0 3408076.664 660695.3862 0 5092841.614 3022857.638 0 2275789.259 4151105.785 0 1355393.753 0 0 2458585.145 689494.7542 0 0 0 3091318.459 3983266.297 1266626.727 1449418.763 2053643.194 8271306.151 6292089.291 6362118.229 6479514.067 2318529.195 0 3743455.146 925203.5071 0 1961748.982 935853.0708 0 591383.3237 1105262.023 0 0 0 0 0 0 0 0 0 0 0 0 1079214.134 3368790.648 0 0 0 0 0 3871966.136 0 0 0 1073170.319 312511.4346 0 0 4654796.172 3843885.015 0 0 1410841.624 0 5577092.027 3723856.888 0 4435952.677 3511226.125 1608941.655 3748510.747 4597707.747 2670873.918 3394135.447 686664.648 1075467.408 0 0 0 0 - - - - - 362.8184 50.9 4 362.8525_54.2 2312011.877 4657830.581 3156560.011 2916293.707 3448534.769 3190436.53 2962588.138 4943009.331 4583587.118 4080272.956 4053379.122 4058052.815 0 4202965.594 2810868.403 0 2887128.993 2341084.016 3592330.263 2237590.885 1874496.682 4690252.773 0 3205353.158 2146714.953 2910290.137 3208497.549 0 793516.3813 1393802.067 1833618.769 3199699.657 3474456.696 2917736.394 0 748127.4753 0 3465688.323 1642628.171 1861509.873 3942917.303 0 3779788.012 2977644.045 2040155.317 1547321.072 0 0 0 0 0 0 385873.475 1890582.971 3717519.253 0 4007538.063 3177565.441 3258492.643 0 0 4436452.839 5959941.001 0 2664183.619 2283587.454 3929868.376 863037.2584 2766048.586 2885257.513 1229199.937 1096223.456 620435.3331 158762.7859 2128872.564 3671262.177 2759153.664 187622.9168 2434330.407 1028564.262 271720.4337 233474.8801 2095670.187 2221304.011 1686127.276 1310323.829 1234749.894 3586799.434 778916.866 1632703.314 3374520.696 2839219.808 2214602.651 2412799.833 0 0 0 5367952.205 0 0 1683083.157 938626.8231 4226325.872 3194597.501 2204419.572 2908061.456 1547831.391 3441321.605 4151502.285 0 4511860.237 356592.3923 2663214.92 697834.9637 2483537.448 1243673.025 541167.738 3222987.376 866763.3019 0 370637.8082 358571.854 0 0 0 3071148.325 0 1624966.672 3653929.534 5754035.857 0 1758296.894 0 2584310.768 5532116.758 862409.9133 0 0 4010829.568 1553532.466 2156906.848 381591.228 351836.4069 0 0 0 0 0 0 0 4655134.271 869141.2741 2163002.219 3250428.597 2033688.422 2619086.202 0 1598514.361 0 2672500.77 610995.8674 2927788.436 2614615.916 0 0 559047.0669 0 1774864.315 1832085.832 0 580937.7394 0 980777.3156 0 2258168.903 3710940.208 601318.1667 1976403.421 2376916.037 1978061.456 570320.9371 1716704.706 1902878.936 1306035.64 0 2430933.692 631535.204 4589236.627 0 6907137.113 1950796.777 - - - - - 362.8525 54.2 4 362.9205_65.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4261638.253 0 0 0 0 0 0 2074065.901 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2967876.727 0 0 868331.8946 0 0 0 0 0 0 4170061.866 0 0 0 0 0 0 0 0 0 0 0 4055156.556 0 0 0 0 0 0 2026827.257 0 0 0 0 0 0 0 0 0 0 2161180.001 0 1487407.666 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2634766.197 0 0 0 0 0 0 2278598.391 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3217833.824 0 0 1959910.918 0 0 0 3358508.429 0 3299130.523 3373108.74 0 0 0 0 4161865.665 3058884.037 2456386.726 0 0 0 2147216.184 0 0 0 0 0 0 0 0 0 0 0 0 2371042.171 2177007.366 0 0 0 0 0 0 - - - - - 362.9205 65.1 4 362.9262_65.5 786974427 664292874.5 620355184.3 603910286.2 901679265.4 863710163.3 820332928.7 756458878 780016420.9 821311877.3 797816303.7 871644953.1 730618710.1 789878080.3 758439985.1 830954973.1 766220517.7 800514995.1 833452055.2 851490394.7 790687832.7 946668915.4 778417652.8 901864522.6 868129727.5 895291001.2 819954957.5 773151871.8 826601993.9 885708520.5 800579852.1 844555742.8 777289415.7 853562304.7 838419950 844547367.2 798700353.1 838714085.8 787425792 830737302.8 854662368.9 891087283.2 843335928.1 894785210.7 870927693.5 844480475.3 561097030.5 577246187.1 546200985.7 663627223.6 647444677.1 665200033.9 810790513.2 817685560 911235476.6 846630450.6 822188985.9 888880639.4 869055949.8 833806315.5 921033562.7 894654380.9 1004342430 746780085 913708852.8 856218064.7 790368997.3 865635474.3 783201840.3 810028311 847769610.8 816313236.9 716588879.4 714113315.8 803796122 839569817.1 806306151.1 743733133.7 797163498.3 834925917.2 820695563.9 847753412.4 835698103.1 812308211.8 815429669.3 735395452.4 797979879 778076639.6 825189835.9 840031015.7 793403911.2 781495931.6 767723560.1 766196025.1 575521839.3 580676246 585897751.4 584345006.7 604854681.9 584342438.8 723746217.9 728285813.9 888493166 833915467.1 806662234.5 865698002.7 842652713.2 852441704.6 837360959 764471605 833945542.5 846326550.4 936843663.1 847646356.9 790886138.2 804351077.3 814540521.1 880054547.8 823859471.7 883415113.3 713737966.4 734599447.1 860679857.4 855404577.3 831307808.5 802585116.1 886890488.8 823722481.7 866884043.2 797407166.3 856656431.9 802194987.2 776174673.5 790518144 837286380.7 844601410.7 761131305.2 809811579.5 855812576.3 812783182.5 804786345.3 790646953.2 582274764.5 552068726.3 569881266.9 619529821.8 687907117.6 660273277.7 711002279.9 720594661.4 841178116.5 800455961.5 772222225.5 782960036.2 806671205.7 825451050.3 888494124 869371128.4 827774403.2 791480499 848940243.8 869259178.8 849617581.9 871400296.3 864875045.4 823742802.3 809170832.9 731390301.9 712716463.6 827407145.9 826044012.7 904519962.5 816120573.1 816140083.7 857783638.7 855698757.8 867258754.3 830691873.5 634100095.8 804783157.1 855816611.7 777576861.4 883838578 837214079.2 807267387.8 789596930 790143613.1 644907340.7 629940532.4 632074666.4 778506362.1 C06636;C14520;C14714 TDE;DDD;11-Dichloro-22-bis(4-chlorophenyl)ethane;Dichlorodiphenyldichloroethane;Chlorpyrifos-methyl;Chloropyriphos-methyl;2-(m-Chlorophenyl)-2-(p-chlorophenyl)-11-dichloroethane;mp-DDD M+2Na-H;M+ACN+H;M+2Na-H Multiple NA;NA;NA 362.9262 65.5 4;4;4 362.9603_68.2 0 0 0 0 0 5049607.687 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1040657.82 3882187.821 2897273.933 0 0 0 0 0 638076.457 0 0 0 0 0 0 0 989462.2131 0 0 1208824.493 0 0 2366155.527 1792320.002 0 0 0 2144257.112 0 1793476.388 2337624.302 0 0 0 895921.7087 0 0 0 0 1512277.018 0 0 0 0 0 842367.0588 0 0 0 2081142.366 1630557.431 0 0 0 0 0 0 1262627.926 0 4262825.63 0 0 911422.1189 4376084.342 0 1859729.697 0 0 1194372.949 0 2153429.896 1145167.212 1131691.008 0 0 0 572823.7315 2331907.449 0 0 0 0 0 775109.2723 0 0 0 0 0 0 1063659.868 0 1366817.782 0 0 0 0 0 2143894.237 0 0 871078.6713 2292829.812 1076304.158 1420061.428 0 1066791.944 1472213.585 0 0 0 1556765.734 1800989.176 1157166.7 0 0 0 0 2894313.861 0 0 0 0 0 0 1786536.619 0 0 0 0 0 1148790.898 0 0 996745.5381 0 0 0 1953495.51 1228875.443 0 0 0 0 0 1359269.315 3587601.029 0 0 0 750655.149 0 1109271.659 1927607.158 0 0 1393368.054 3910645.995 0 1504508.402 0 0 0 1390933.967 0 0 0 0 - - - - - 362.9603 68.2 4 363.0164_64.4 1373613.341 1584994.87 2490097.216 2708309.441 4590666.039 1781000.764 1583716.602 2129401.763 3375352.139 0 2630387.809 0 3075263.151 2887826.17 2286920.851 1840684.411 3549684.031 1919836.363 1916668.663 2107611.89 2255329.438 2186927.506 3410646.963 2887317.199 2716051.737 2987714.555 1629119.854 1948332.456 932939.625 3429140.816 1703118.78 2213826.763 2674716.874 2033292.244 0 2765781.86 4000471.861 2569952.385 2473910.791 3342561.909 0 3934328.181 2936282.943 2073135.385 3125615.35 5778532.37 1415198.847 1248328.487 1960076.6 2126885.437 5551838.647 5937434.094 3382004.383 3651281.03 0 1328931.452 2081085.655 1607675.023 2108085.075 2146317.395 0 1566986.699 2798345.75 0 1246543.524 1566710.896 0 2675665.544 1818920.953 2081093.446 0 2400426.135 4028385.903 4034698.355 2071481.607 0 0 2440809.698 2573541.028 1706640.782 1343245.198 2820985.549 0 1841575.295 2462087.489 2239545.293 0 0 2678827.159 2810914.817 2465200.799 2506067.798 2566589.839 2745859.155 5964210.949 5797038.822 2406901.03 3390401.618 3940977.068 3836529.551 5131109.641 0 0 0 1896902.757 0 0 2508349.517 0 1571876.862 1936026.389 2776965.302 2325624.844 1685486.724 1901133.846 2222308.225 0 0 0 2857147.152 4899786.825 4618346.968 0 2204524.008 2230878.739 2180688.271 2776488.026 2244435.478 1973892.531 2396404.807 3032805.164 2133822.889 2210639.327 852383.0493 2338777.934 2001963.972 2890505.749 0 4337124.984 2185773.803 3503142.19 4054567.67 4365025.698 3549683.77 1752734.36 1733834.166 1696690.915 1466763.301 3908641.215 4227730.619 2267857.361 0 2211511.683 2506504.264 2370812.716 2392879.292 0 2137006.197 2255173.626 2278835.658 0 4085918.266 1623408.661 2385396.189 896382.607 0 2962774.847 2902763.382 3466222.609 2871762.933 3586025.088 0 0 2503967.615 3217814.775 2642349.052 3191280.041 2986133.332 2443180.173 4148409.679 5084783.714 2687503.314 0 2758109.61 0 3439336.424 5057001.796 1727278.324 1789284.599 1947275.393 1638443.544 C03077;C05571;C11021;C16618 4-Chlorophenylacetate;4-Chlorophenylacetic acid;Thiourocanic acid;Diclofop methyl;6-Thioxanthine 5-monophosphate 2M+Na;2M+Na;M+Na;M+H-H2O Multiple NA;NA;NA;InChIKey=WMRIOGFRJLQENF-SBTUYZBDNA-N 363.0164 64.4 4;4;4;4 363.0255_66.5 5800555.458 4027206.494 4323140.106 2572605.201 2311807.54 1070478.962 0 0 2726347.716 0 3200771.276 827192.0602 2425930.856 1763911.105 0 0 2768538.507 0 0 0 3574077.014 0 590470.8132 2615320.375 0 1454172.019 0 789544.1303 0 0 146148.9112 1593104.478 2502999.974 1377915.763 0 0 4139573.777 1889810.811 0 2505721.197 0 0 0 546478.3054 2440899.081 3860538.019 4517297.757 2790556.778 2714280.451 2867719.422 3265253.818 3372552.234 0 0 0 0 0 0 0 1685759.027 0 0 2846096.191 0 0 0 0 1894078.582 434106.8342 1704144.497 0 0 0 0 135799.6839 0 0 0 0 1095226.989 0 1570718.832 0 801727.2342 0 1604022.548 0 0 2313700.335 1636286.06 4052725.971 3102695.476 5293052.726 0 0 1280253.211 2268584.45 4748632.566 0 4629405.692 0 0 0 0 1138878.507 0 4729533.391 0 0 4289499.307 2505133.307 0 0 0 1186159.659 2399271.6 0 0 0 383244.8336 0 0 0 1891611.339 1118650.402 0 0 0 466857.8437 2168551.744 0 0 1394912.112 0 1744483.131 0 1891569.43 0 0 0 1360935.954 2476446.631 1968109.469 0 2829091.018 2442761.036 0 2300817.434 0 0 0 0 2877117.627 0 1220363.393 0 0 0 0 1508897.635 0 0 0 0 0 0 0 0 0 2792834.575 3306209.435 0 0 2062047.05 2473586.057 0 0 0 3360209.459 0 0 2586178.539 0 0 0 0 4086908.67 2751993.72 2869739.664 2066487.594 3675145.097 C04752;C06607;C08068 4-Amino-5-hydroxymethyl-2-methylpyrimidine diphosphate;4-Amino-5-diphosphooxymethyl-2-methylpyrimidine;Diethylthiophosphoric acid;DETP;Econazole M+ACN+Na;2M+Na;M+H-H2O Multiple NA;InChIKey=PKUWKAXTAVNIJR-UHFFFAOYSA-N;InChIKey=LEZWWPYKPKIXLL-UHFFFAOYSA-N 363.0255 66.5 4;4;4 363.0256_230 0 0 0 0 906403.5207 521950.4076 0 0 800078.3308 0 754523.6284 2641365.396 945023.7075 732129.545 474986.1705 622525.9466 373370.9477 0 520143.6818 342978.9956 1434761.061 0 0 911884.2006 776269.2701 657416.613 0 1506720.236 0 1135323.546 756702.4834 503504.6921 732822.4143 744101.9827 0 1788273.015 2104403.694 795185.9696 140562.2982 760147.0844 0 1231510.997 309584.9472 573106.0358 287063.6563 640509.6648 0 0 0 0 434817.9629 0 0 0 0 0 0 0 0 1357609.688 284058.4734 464487.8125 908894.2633 0 0 0 0 672883.3232 472374.8149 915123.8117 0 662694.781 0 0 2198982.73 0 0 0 450489.361 1120651.922 224597.3733 913604.0132 0 1743501.865 0 618874.6018 0 0 451458.5373 806613.6535 262412.7739 1418321.879 0 0 0 0 0 0 0 0 0 0 498740.8011 0 755071.2842 0 0 0 0 2498856.687 574208.2075 0 1071824.58 312450.481 457668.1175 222770.482 0 0 0 598128.6832 0 0 0 606180.7126 1557277.581 0 282148.7675 414806.0438 1424846.638 0 724221.618 0 1145940.099 0 897800.3873 0 423246.461 0 232202.2386 0 188209.8569 0 0 0 0 0 0 0 0 0 562222.1785 0 560115.2478 0 700960.884 611442.4458 0 306599.5479 277222.3927 578285.5997 0 855387.6267 0 0 0 0 217012.5844 0 0 692652.3278 626794.0541 0 0 622901.0396 573715.8318 3082463.156 566317.7586 458759.8217 971127.3392 1030054.291 679084.3243 1014691.35 0 610119.7487 0 298951.2778 0 0 0 0 0 C14128 CGH 2466 M+ACN+H Unique NA 363.0256 230 2 363.0351_109.2 0 4252559.571 2981298.928 1827942.07 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 913623.4582 1564222.518 311282.8165 764756.8966 3701194.013 2809596.771 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1106123.653 766333.0083 2428055.441 1645696.903 2023276.659 2995349.917 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 555618.4827 455463.9042 563573.8869 676591.8739 2570118.942 1510967.476 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2044434.104 401884.435 386850.6082 0 C01424;C03312;C12393;C18485;C18701 Gallate;Gallic acid;345-Trihydroxybenzoic acid;345-Trihydroxybenzoate;Pyrogallol-5-carboxylic acid;Urate D-ribonucleotide;Prekinamycin;Pyriftalid;Azaconazole 2M+Na;M+H-H2O;M+2Na-H;M+2Na-H;M+ACN+Na Multiple InChIKey=LNTHITQWFMADLM-UHFFFAOYSA-N;NA;NA;NA;NA 363.0351 109.2 4;4;4;4;4 363.0521_65.2 0 951133.0404 1028224.262 919806.701 0 1247193.492 1160982.853 901775.7816 981659.6888 0 1363944.522 1652244.264 1325770.63 1177074.155 1069276.498 1945516.665 1269267.772 1003077.149 1003700.729 1741282.906 1355288.556 0 1290574.164 1506979.876 2541744.213 1760437.452 1412437.367 1577296.738 0 5052647.428 860182.7476 1328460.557 1447282.889 1413600.466 0 924461.3365 1259143.149 1097078.86 0 1356711.826 0 3764503.183 1226859.705 1220614.638 1581847.177 796359.9377 2794385.158 3164725.927 1372595.694 1084081.314 0 0 1499910 0 1830199.479 872141.6577 1370158.445 1741075.861 2540410.554 1602293.785 0 1438567.332 1110665.872 0 1271847.513 1645432.416 1542268.178 1419010.109 0 4404511.329 0 0 0 0 0 0 0 0 0 0 0 0 0 3209873.025 0 0 0 0 1009993.512 562995.895 0 3443406.206 0 0 0 0 492755.9174 4135424.245 758408.9852 973576.3475 0 0 1550545.947 0 1298054.055 0 0 0 0 1244328.825 1139813.979 0 1586086.21 1436529.945 1167277.512 1232290.535 0 0 0 1439065.894 0 0 0 1123961.573 873156.2832 0 6449249.488 1313194.366 1711969.116 2176620.22 1570647.928 0 1007459.165 1251691.563 773002.4248 1132021.945 1035356.972 0 0 0 1196322.162 1349508.357 1627301.186 0 2490108.342 2450579.538 1623812.342 595280.8617 1100724.817 0 2186268.226 0 1145309.155 0 1111179.517 982657.6829 0 2917298.903 1105694.672 1119437.565 0 1326456.776 0 0 8787012.555 0 1537534.591 976062.7026 766275.439 1175730.343 1089184.355 0 0 996550.7128 976531.7086 1056736.253 1399992.842 2548611.335 0 1314364.89 809351.7467 2214825.953 0 1035530.348 0 1103682.331 0 862213.2302 1022541.157 1403093.834 2992373.278 C12368;C18762;C18925 Tetracenomycin D3;Pyridafenthion;Pyridaphenthion;Ditalimfos M+H-H2O;M+Na;M+ACN+Na Multiple NA;NA;NA 363.0521 65.2 4;4;4 363.1545_35.4 0 0 0 0 13123065.62 12161370.97 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10945204.25 11621928.11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11582572.01 10616313.23 0 0 0 0 0 0 8782236.089 7177859.171 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8129291.322 8575198.356 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13006168.13 12926611.93 0 0 0 0 0 0 7379574.403 7967246.751 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8505908.312 9112858.347 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11629560.24 12696977.05 0 0 0 0 0 0 7517091.666 8018071.357 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8510649.79 8103090.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12383858.75 12898907.51 0 0 0 0 C07321;C07660 Ofloxacin;Levofloxacin;Ofloxacin S-(-)-form M_[+2];M_[+2] Multiple InChIKey=GSDSWSVVBLHKDQ-UHFFFAOYSA-N;InChIKey=GSDSWSVVBLHKDQ-JTQLQIEISA-N 363.1545 35.4 2;2 363.1706_26 0 0 94023092.76 86725242.8 10885347.16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2624336.365 0 0 0 0 0 0 0 0 0 0 0 85003819.34 82177379.98 0 3311449.828 109293515.6 117017695.1 10189921.8 0 0 0 3306413.298 4945313.912 6271171.19 0 0 3233472.904 0 4232445.451 5223655.353 4704495.438 4285829.412 0 5608024.823 5209063.131 3845243.976 4778201.622 0 0 5412053.051 4669701.655 6041897.699 0 4699981.265 6843777.603 0 4577054.242 0 5430285.272 0 0 0 0 5121807.136 6610505.005 6043200.617 0 0 0 111517374.6 116173816.7 3502127.057 1253861.821 100242006.3 98133487.06 4491904.361 0 1241801.6 2014566.755 1599303.59 2442965.367 1830707.412 0 0 0 0 0 0 0 0 2333125.013 0 0 0 1716746.154 0 1933514.324 1489293.35 0 0 0 0 2832466.582 0 0 0 0 0 3033957.726 0 3784435.135 1659092.909 0 0 2332560.151 0 0 98878686.51 95781816.79 0 0 96058773.02 92213624.87 4367141.44 1413632.852 1001694.709 1490722.225 982615.3217 1002676.377 957915.3116 0 0 0 0 932764.5631 1122049.355 0 0 0 0 0 0 0 0 0 0 0 0 3238380.876 0 0 0 0 0 0 0 0 1579976.89 2920212.783 2387829.078 0 0 94487010.19 94878840.7 0 1004304.221 C11709 DU 122290 M+H Unique NA 363.1706 26 3 363.199_32 0 0 0 0 5852621.549 5596193.124 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4705556.802 4663310.566 5175687.188 3149729.825 0 0 0 0 2344530.315 0 0 0 0 0 2787910.368 1608630.318 0 2040684.923 0 0 0 4403822.192 4799643.588 0 0 0 0 0 0 13512952.09 11196158.28 0 0 0 0 0 0 0 0 0 0 0 624449.5294 0 0 3149892.615 0 1341627.551 0 13489404.43 12535495.7 1706672.291 0 0 0 0 0 0 386183.9624 0 6579400.423 0 14447892.12 1411730.22 3690415.784 0 0 0 0 14796817.2 15131906.42 0 0 0 0 0 0 8749052.168 9037535.396 0 0 2238797.663 0 0 0 0 5680815.102 0 0 0 0 0 0 0 0 22699190.45 0 11163890.12 9916068.513 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9899902.216 9323497.246 0 0 0 0 0 0 9878649.446 9058830.243 5913360.492 0 0 954813.6864 0 0 0 0 0 0 0 0 0 0 0 0 10188749.76 9721977.072 9372142.331 0 0 0 0 0 0 3023398.517 0 0 0 0 0 0 0 0 0 10611757.66 11255044.58 0 0 0 0 C15309 1721-Epoxy-9-fluoro-11beta-hydroxypregn-4-ene-320-dione;1721-Epoxy-9-fluoro-11beta-hydroxyprogesterone M+H Unique NA 363.199 32 3 363.2165_29.3 11776964.84 12033811.02 0 6517025.853 0 0 2392864.679 3525226.883 5990373.236 2866214.088 3196722.334 4916752.139 12323023.71 19454578.23 3030155.509 3500522.76 5143877.546 4490738.717 9451998.804 4131396.358 19175577.22 2431226.883 825715.7271 3100698.439 0 0 1998964.292 18219404.34 5254699.366 0 3245656.455 3065539.622 7964633.114 10894401.16 3734165.919 3602315.599 5580032.34 0 2120412.502 1055905.218 723719.9624 5258822.676 3271594.694 5772676.561 0 0 0 9492570.1 10004965.01 13128765.23 11468373.65 11471185.49 11011532.15 4013610.63 2095076.2 13079789.36 1537843.128 1461868.02 4757683.595 19338040.53 2091813.133 1724913.226 5452784.714 2251305.029 0 0 5794132.919 3070401.565 0 3032506.007 0 2442913.225 12160748.18 0 3053117.181 8040381.167 3732974.195 5778867.573 4245228.718 5938587.091 2676032.531 3372700.887 3940450.521 0 7459803.154 11185889.25 4187680.699 5227116.385 1761884.516 3621444.913 6679961.022 9205908.807 4928661.098 11692073.75 10675843.79 0 14316188.83 6297200.498 7195761.292 8019284.688 4630172.745 3904863.404 4366478.653 6579972.022 9496637.321 1682745.493 3462216.325 2098974.825 3094043.112 1982675.936 4777056.386 10377843.99 3101676.464 5975131.706 5025124.678 2930400.972 5975225.001 3647619.248 7021961.334 0 0 852053.5023 6751498.911 9452920.71 28362340.76 6465613.248 1908413.081 4943128.914 4880232.496 18897288.36 3197714.504 4431775.09 18197503.88 4909211.809 7401642.807 4196803.278 3963989.48 3768038.18 6929569.972 2603372.474 6473073.471 6737595.328 0 6587892.775 6686693.06 8404752.728 7533507.605 8241093.807 1897665.436 1824520.6 5863930.381 3738808.53 4362965.271 3720759.172 4450270.935 2813193.139 0 5560594.062 26723449.45 5315232.713 3277503.72 5141394.7 4599806.461 0 0 4676971.97 5886577.844 2140738.708 4026831.412 8496244.282 22090853.77 4405379.804 3021370.664 5892437.549 3145775.365 5386118.335 2572070.597 3997169.231 6158268.629 5585596.051 5403510.735 3092929.781 3445032.53 3475176.23 2602601.557 0 5232033.262 7937441.187 0 9571946.473 13624324.03 C00735;C00735;C00735;C00735;C00735;C00735;C00735;C00735 Poststerone;45alpha-Dihydrocortisone;11beta21-Dihydroxy-320-oxo-5beta-pregnan-18-al;Humulone;Cortisol;Hydrocortisone;11beta17alpha21-Trihydroxy-4-pregnene-320-dione;Kendalls compound F;Reichsteins substance M;17alpha21-Dihydroxy-5beta-pregnane-31120-trione;5beta-Pregnane-17alpha21-diol-31120-trione;45beta-Dihydrocortisone;16alpha-Hydroxycorticosterone;11beta16alpha21-Trihydroxypregn-4-ene-320-dione;18-Hydroxycorticosterone M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=JYGXADMDTFJGBT-CZFMHFDVSA-N;InChIKey=JYGXADMDTFJGBT-CZFMHFDVSA-N;InChIKey=JYGXADMDTFJGBT-CZFMHFDVSA-N;InChIKey=JYGXADMDTFJGBT-CZFMHFDVSA-N;InChIKey=JYGXADMDTFJGBT-CZFMHFDVSA-N;InChIKey=JYGXADMDTFJGBT-CZFMHFDVSA-N;InChIKey=JYGXADMDTFJGBT-CZFMHFDVSA-N;InChIKey=JYGXADMDTFJGBT-CZFMHFDVSA-N 363.2165 29.3 1;1;1;1;1;1;1;1 363.2523_22.3 0 8910806.095 0 2204616.746 4221847.639 5383078.49 1675686.034 3142250.924 3069104.839 1745258.106 2831951.496 4867195.685 11728748.47 0 0 0 4646388.231 3964213.356 9029757.078 2849988.949 0 0 1175479.964 0 4573209.672 3279175.468 0 0 4390509.272 0 1999491.308 1409424.298 7171850.025 9752145.74 2899653.396 6995792.189 5964895.066 0 0 0 0 0 0 0 0 0 0 7547534.066 3903627.932 3522627.899 8336129.571 4670309.568 9296055.42 3907188.379 3287659.463 0 2171419.947 0 2015810.488 0 1590651.722 1655432.847 85740.46066 0 0 796734.1749 6343694.674 1970704.21 2899884.611 2690311.299 54582.87173 888145.0216 0 5473686.27 95535.69689 0 0 5259724.431 4449096.528 80099.89413 1200585.351 104783.9138 4589063.505 2541624.261 6180193.898 1704438.235 4907880.251 3642433.451 2681187.211 3460660.364 4440506.073 5309039.736 4444814.484 10387630.39 8402540.397 0 10298478.4 2799728.37 7704992.904 0 3977701.754 0 3780750.024 6520404.729 9595824.954 165237.5132 2377052.906 112882.6576 3551689.421 0 0 0 0 0 2330658.147 44776.91947 0 2582416.875 0 0 5500913.155 473119.8751 5098394.922 0 0 0 46939.09265 0 0 0 3685507.703 3818456.901 19128109.46 5295233.859 0 2394591.356 4391746.309 4254675.298 7441062.051 30286.85191 6987703.192 6985650.683 0 6044481.284 5032516.727 4715872.693 0 0 0 545544.4419 5791079.092 2106442.891 3861484.872 3321223.031 4614137.924 3389802.484 3918962.243 0 0 3567716.65 122809.582 153225.8819 0 0 0 0 4899658.286 3899002.118 0 0 0 0 0 0 0 0 93267.14184 0 4167225.015 0 0 0 0 2699120.683 0 0 6182360.586 0 0 5129935.266 9248642.167 C14575;C20151 Di-n-heptyl phthalate;10beta14beta-Dihydroxytaxa-4(20)11-dien-5alpha-yl acetate;5alpha-Acetoxy-10beta14beta-dihydroxytaxadiene M+H;M+H Multiple NA;NA 363.2523 22.3 3;3 363.9295_65.4 46417237.14 38106569.32 35374699.45 34968432.04 51161784.37 49667017.73 47688051.04 41765099.45 44951438.26 46242581.46 44724932.64 52261642.96 42794861.46 45088560.91 43349812.69 46101590.8 43800909.96 45803096.95 47499672.05 49249909.98 44781134.4 51704616.73 43896203.19 50174348.84 49041937.86 50708310.94 47962132.86 44218790.13 46178585.45 49710467.63 44552433.88 47704391.72 43895272.52 48164176.95 46506671.35 46487642.89 45193031.47 47337512.75 44136058.46 46212942.02 47734339.99 50984050.88 46750307.49 51283339.11 49608810.33 47597680.59 32420681 32440130.88 31169084.13 38023521.85 36805639.91 38625281.37 47951757.17 46601253.99 52230336.58 48588996 47526494.46 49763888.61 47808450.99 47294135.97 52661915.15 50666294.33 56186456.49 41127530.65 51378598.1 48337326.26 43915492.9 49171061.71 43829715.79 45563500.68 46036732.8 46137624.47 41111613.47 40568583.58 44997919.27 47490027.67 46499752.91 41661995.74 45956022.93 47548375.7 48188660.64 48006056.86 46327036.25 47276771.2 45838949.11 41780009.64 45384681.56 43347094.79 46088866.22 48014678.37 45095268.84 44618810.22 44226713.16 42670643.92 33352417.31 33671342.72 33018345.31 33684475.82 35021004.69 33101834.25 41934134.6 42447141.38 51717078.99 47855492.89 45842776.92 47814336.77 47620001.55 49521238.1 47970148.36 41885107.35 47176525 47447623.48 53033177.55 47054932.75 44299544.59 45888752.34 47191824.18 49071638.6 46044886.5 50187279.38 40342229.48 41790073.91 49701176.59 48565337.61 45838742.17 46011262.25 50312087.34 47736933.19 48038528.45 44511599.03 49175506.82 46788326.92 44589396.01 44414142.22 47775259.2 47492750.57 44678029.92 45217289.62 47256042.72 46030403.75 45148987.39 44401902.28 32618106.26 31347390.25 32289863.58 34954976.69 38804224.92 37902354.23 40847301.74 40248756.59 46564823.43 44874614.65 44149199.01 44236028.9 46029921.57 45938592.06 51036442.84 49185132.63 47046403.39 45652451.59 48175563.82 49272589.54 48560087.52 49808043.07 47683908.49 47287625.66 45523205.56 41521777.39 40003077.06 47509390.2 46646738.5 51548700.39 44884928.48 46632533.91 49237761.23 49130688.02 48765030.73 47274832.48 35989186.47 46186656.52 48477348.73 44109906.79 49745509.48 47335494.38 45848361.05 44606558.63 44796784.93 37321231.1 36197732.05 36197272.67 43409036.19 C19032 Tetrasul M+ACN+H Unique NA 363.9295 65.4 4 363.9966_64.5 14705152.33 18320049.38 14367532.67 12843956.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11059409.54 12383221.09 16821200 20029184.11 13408222.21 13983922.32 0 719588.9129 0 0 2764539.963 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1455137.333 0 0 0 0 0 0 0 0 0 0 0 12475575.55 13310861.55 19177314.23 18012105.96 14182964.76 14018394.95 0 808684.0214 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13825167.4 12980953.01 17598897.64 15104696.42 13326861.89 13782159.87 0 0 2060331.554 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13512435.47 13033113.75 15342932.57 17812483.91 - - - - - 363.9966 64.5 4 364.0452_69.8 3819625.439 0 2730154.621 1429184.775 450487.3956 0 232799.924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1430365.267 1645767.002 1764551.199 1696030.3 1856984.359 3395726.882 3515913.086 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3439958.718 3646709.044 2076066.75 1860946.055 2176202.176 2221222.805 692352.7959 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 775902.942 0 0 0 0 0 0 0 0 0 0 0 0 0 1092590.381 4729656.182 1995958.852 1661995.234 1808807.486 1370614.835 1437193.662 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1279904.025 1482413.837 2360570.99 3815890.03 C11097 F5231 M+H-H2O Unique NA 364.0452 69.8 2 364.066_113.2 0 0 0 0 7114910.325 8494972.658 1292957.841 1323247.404 2203287.14 4004436.697 998562.5878 2348458.362 3022729.267 3181804.313 1022537.988 3004351.813 2588606.527 1240077.442 1945682.848 1688600.268 3029619.676 7310287.645 3196632.493 1816162.061 10708035.26 7697514.823 1971828.411 2723857.96 4098303.259 2581435.569 1843983.342 2844337.868 4744871.041 2741823.983 1420064.879 4087910.839 4351565.409 1495774.245 2257079.17 2865163.609 2777333.085 8254841.763 8265959.49 5142053.76 14981789.18 13847863.79 0 627636.0153 646331.8891 955159.0947 1494519.089 4153977.715 3037536.336 3201028.127 2425470.689 1474366.826 2232214.677 2392592.221 2338608.999 3076894.224 1035319.336 1514380.192 3732086.021 2267497.049 2947448.469 1847264.532 1980884.564 3877600.475 2284502.876 2549886.974 2344239.08 3562463.031 3184126.182 2450050.349 2564758.842 5818408.196 2857684.684 1698144.954 2738771.188 3455554.423 2197973.314 3060788.947 5851149.862 8040589.705 3099129.237 6040578.356 3666297.628 3666438.087 4175806.712 12694682.72 3590852.652 4973858.134 15616918.17 16256667.48 1322067.159 3650314.521 737053.1116 0 128162.1846 40369.56757 1276177.185 1378277.918 3162711.242 767502.0878 3134636.531 2046688.524 2035651.252 2759283.468 3073179.065 2118245.837 3322729.44 1439135.118 10065918.61 3825629.025 1288028.341 2615881.17 1620067.916 2751525.228 3574911.585 2374226.818 1049441.184 965109.1742 3804962.221 2482721.486 6162953.47 8592924.638 2766623.017 5996270.755 14887065.83 9526779.492 11709808.2 4141645.846 7309839.322 2874498.905 10816488.03 3088918.064 3117308.929 4739823.926 6947231.404 8123505.717 8717698.402 8207244.225 71618.81604 51174.88668 24208.85182 88399.7188 0 48875.325 668560.8817 668624.0738 4265795.532 544732.4758 785341.3637 682359.0746 3830442.423 6589360.812 3222824.925 4851208.785 1770906.975 4108571.613 8621989.219 10885314.13 9609894.442 5402643.001 864337.9928 5912297.717 2227879.301 760661.0922 671254.8205 9162920.759 8709084.968 3975947.721 1009726.185 5163913.576 9481053.55 13314786.59 6997794.343 2600240.682 11956325.48 4824532.947 6650240.871 4580008.407 3193924.826 2585293.998 5483935.358 5443985.922 4740399.704 148276.1023 97694.09627 121780.8136 113258.1569 C00144;C06193;C18239;C19968 GMP;Guanosine 5-phosphate;Guanosine monophosphate;Guanosine 5-monophosphate;Guanylic acid;Guanosine 3-phosphate;3-GMP;3-Guanylic acid;Guo-3-P;Gp;Precursor Z;Cyclic pyranopterin monophosphate;Cyclic pyranopterin phosphate;cPMP;8-Oxo-dGMP;2-Deoxy-78-dihydro-8-oxo-5-guanylate;8-Hydroxydeoxyguanosine 5-monophosphate M+H;M+H;M+H;M+H Multiple InChIKey=RQFCJASXJCIDSX-UUOKFMHZSA-N;NA;InChIKey=CZAKJJUNKNPTTO-AJFJRRQVSA-N;NA 364.066 113.2 2;2;2;2 364.2329_11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5486.7189 5158732.221 0 12634.41513 0 0 151823.9428 42515.63869 42831.8085 0 0 31903.48345 50941.07031 43427.09699 2869368.098 3135372.069 49578.64657 0 60824.55291 0 0 16386.10877 0 41102.04908 34536.93808 53304.93371 38348.97217 46734.52969 45454.32422 24774.8421 74510.89503 30908.04254 39687.048 60325.59742 949752.9322 2571757.026 0 0 5109748.836 1542929.274 0 0 1157681.42 1285618.996 0 0 2274394.997 0 0 0 0 0 0 1625365.146 0 0 0 0 0 0 0 0 0 1772994.987 0 0 6569764.264 0 0 0 0 3949402.958 0 0 4516730.75 0 0 0 0 0 0 0 1372638.039 1376679.104 0 0 1444370.627 1182868.993 0 0 608947.2445 245021.4494 22588.14535 32289.19759 38586.99344 33390.18071 44941.0474 46097.33104 37831.45903 49230.54852 4662863.474 44592.24713 37343.92867 43598.03471 0 6816356.306 0 72270.27826 46430.09176 329064.8372 289498.3907 32527.7559 0 44587.21981 40694.39819 37401.74285 0 37834.81058 22982.67029 41110.82788 34983.84122 40781.53841 37421.61273 1934850.284 49455.58095 29719.27937 28150.03728 595947.0732 904165.133 0 0 1214810.431 3597482.393 - - - - - 364.2329 11 4 364.2732_26.1 0 0 0 0 1047888.85 1155763.047 1863836.667 2179731.529 1649257.343 1622896.176 2129418.301 0 0 0 2612614.788 0 4232878.586 1581462.436 1863938.446 1589781.795 0 914073.9296 1629372.962 0 1353962.946 1575482.253 1789101.605 0 1766734.9 0 1857549.764 3239661.077 1272499.594 1111338.09 0 0 0 1689119.747 1760314.543 1925349.518 2130092.325 4321826.471 1620969.307 1065407.745 1420717.22 1317715.585 0 0 0 0 0 0 1453846.382 1225413.813 2136845.327 1233412.757 1453824.816 1331924.889 0 1486135.693 1070032.061 1095425.483 1570268.577 9790139.725 2187240.79 0 2606144.592 4176486.964 1269476.896 1936686.822 533181.8769 2340530.253 1294162.637 1104583.393 0 2119913.717 2314410.38 4176609.17 1997534.548 835196.0238 1907616.817 1620656.053 1427477.104 1975105.435 4487125.065 2113704.341 2782830.037 1519749.309 8345936.773 1740841.493 1929245.795 2065362.429 1277766.18 1258120.464 0 0 0 0 0 0 1272703.465 1213178.103 2346571.21 678458.1236 645818.7087 1692548.107 1848245.972 2677378.883 9848245.687 1778251.467 988947.7324 1963677.851 1720255.764 0 4388664.872 5573663.905 1631813.479 5480388.534 1988214.749 2042609.517 1095640.124 1166437.268 1922085.187 10595004.2 0 1397614.122 2240616.451 2982265.933 968731.1589 2043726.414 1847354.776 1461184.192 0 3270047.469 1238634.389 1634220.403 1168134.089 2087987.191 2103647.291 2621053.468 1251123.067 965213.8054 0 0 0 0 0 0 1175088.922 1319281.528 779759.9006 1347591.072 1472025.757 819021.518 1409438.964 1798957.457 12986790.72 0 0 1371871.058 1819756.049 1878401.103 0 0 0 1746515.875 3735385.299 1063769.038 1044397.348 1475903.731 0 2193389.561 1443688.525 1241811.829 4228846.969 4417957.899 3020050.728 10947206.85 0 2676483.119 1812775.361 0 2189602.482 1433551.425 1275671.244 1136266.674 1154869.258 0 0 0 0 - - - - - 364.2732 26.1 4 364.6982_58.6 2644988.154 10299677.67 7795661.268 8076795.391 14231693.81 8032856.72 0 7072306.763 8781589.684 5622617.448 1661140.917 0 3682596.383 7809108.968 3585805.918 0 0 2896493.239 13124849.96 1936752.98 6976357.283 14459371.22 495589.6636 5977846.59 2344703.532 4328228.877 0 5417580.433 5456012.486 0 16322678.03 6681834.139 8149764.621 4151099.991 3624770.25 7715836.191 0 2085882.43 0 5384790.216 7801257.717 0 8527272.677 3555887.108 2432726.7 8689994.311 8967817.4 9573359.237 12734035.87 14647891.85 14259390.26 12743093.54 1371510.267 2304186.817 2857893.418 0 1979287.989 0 4425106.526 2766020.256 1812166.354 1492601.716 10673901.17 0 1340187.326 2755195.527 0 5767680.297 3680546.659 1545576.977 4436615.299 4679390.885 1032931.384 926385.3135 3340625.441 3913290.288 3836418.669 578562.3391 1066943.903 6196588.493 5258964.429 6904053.456 6202084.753 5627725.432 8291754.074 2877380.179 3056406.869 1530462.21 2298748.804 6942928.467 8456979.107 2880625.656 8389480.54 11479976.73 12237435.53 13116679.43 16393351.14 14593781.23 11817622.01 13929865.15 1519017.593 1192137.41 6474506.674 3202741.923 1300928.888 2950581.763 5076209.464 2535621.707 2675424.045 12043848.18 14080614.45 0 5712513.172 5932861.339 0 5170481.506 2598215.805 4029740.038 6701621.167 5525358.219 2430653.6 1553862.104 1772972.194 1434428.141 2866507.156 3240225.11 2879438.76 4753044.108 3994336.592 4780486.251 4037525.376 1643013.582 5655519.289 1802454.734 3166409.425 2786806.351 4598420.031 6840979.244 2593290.186 6126174.651 4879372.712 1167755.07 12835538.55 12149477.44 15426149.82 11576440.43 11672236.27 12323958.85 768600.4746 1223341.125 10204525.43 0 0 0 2511839.6 1130600.966 3935094.272 5968022.651 5649257.475 5393057.53 9411263.219 1403365.081 0 0 0 6788395.896 624922.3283 1023489.599 759312.0325 5168805.318 8023801.776 3513986.561 1047405.731 5658765.15 5595885.196 2506700.487 6376435.68 2811221.827 6836266.988 5863659.195 6191590.806 6501659.58 4072978.447 4044577.586 5909648.891 3159098.28 2053648.515 12284985.87 12110093.77 13138752.62 4631675.181 - - - - - 364.6982 58.6 4 364.7785_50.4 1907396.154 15528688.47 4131911.425 3404263.694 0 0 1459141.948 4225330.78 3827457.125 1147776.915 4856498.161 2180998.151 1524410.165 5053171.968 1474323.576 8534559.674 2596531.123 1826480.056 2881016.516 267264.6065 0 4755751.885 2241767.315 1318832.931 0 1937962.189 6386866.029 0 3132557.059 2681555.538 4516399.522 1354043.321 0 0 3007757.753 0 0 2076704.349 1851570.759 2981118.931 1663247.421 895713.9 2350346.482 2950091.677 1537948.578 0 3917555.927 2562142.48 6626601.716 10272406.73 4261849.381 4697209.925 1760739.525 1757945.406 3275577.907 1041735.196 1785655.301 6286392.818 781934.5559 0 4609596.844 3346141.82 1915940.006 3639596.842 8570116.755 1499909.718 4892195.939 4912970.987 2846927.904 3022818.058 2424385.767 1787006.18 1451800.041 1205880.737 1386142.911 2723905.579 4996054.492 1713266.674 2297790.851 2475145.588 4141538.903 1796034.676 1140376.12 1739515.477 1100729.517 5680323.658 1447885.558 3539516.558 3484945.482 3601013.945 2862778.318 2906840.792 3024123.92 1678370.073 2489833.338 3082592.792 7275696.687 7790949.105 2488197.108 3180283.656 987749.4057 606509.1658 2586039.818 1181159.895 8750903.775 983305.2397 6522210.597 1378197.917 4701356.059 0 893306.7722 2286299.64 8527214.504 1969744.404 2487078.033 2111532.081 1633827.444 2328404.953 1598915.782 2546990.361 1411986.576 1983340.781 1295783.562 1385591.53 3097156.042 6358343.313 4007913.695 4863071.068 4342133.116 2788770.344 4446446.04 1550421.311 3468608.118 10068914.47 0 3752716.23 1245361.418 2573689.993 2119201.713 1277583.228 1743045.876 2641857.914 2993906.132 3589695.752 4979691.682 6685363.013 1886655.957 1944873.137 1543855.405 1123535.654 6892369.014 2193168.242 1208042.366 2493149.895 3006015.216 2403551.492 1456869.844 15563134.73 2711933.128 2419174.944 5233818.462 3787219.029 0 0 0 2606173.671 3371793.086 1574128.09 1177160.508 3599027.284 2663426.763 4583032.858 2170354.983 2169170.299 6418172.766 0 2461200.024 1937153.244 0 1337730.155 2633199.505 8368141.745 2549268.305 3777023.392 1636067.63 2359465.879 2035446.739 2268497.491 405767.3506 4733059.307 6367327.099 - - - - - 364.7785 50.4 4 364.7872_56.4 0 0 2450902.856 2126796.996 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3359475.907 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3816118.573 6057796.423 2649808.874 3420598.651 3491560.848 3203860.722 0 0 0 0 1461816.161 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2664180.646 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7255742.921 5988566.262 4941955.73 2631827.101 7414333.469 5055606.889 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4712813.114 5095827.725 5453974.918 2534430.24 6051672.088 7000767.621 676003.5741 2866425.952 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 481058.0661 0 0 0 0 0 0 0 0 5480907.097 6688415.176 5220759.507 0 - - - - - 364.7872 56.4 4 364.8161_51 0 0 0 0 0 3171064.491 0 2118618.34 4618611.543 0 1252378.608 2448090.458 1450639.747 1183993.093 0 0 1193788.694 0 0 0 468699.4004 1102118.509 388039.7383 1098958.919 3049313.224 1036428.055 0 2111223.068 104714.516 0 0 427631.8818 0 2800875.567 1414851.975 0 1004369.747 3000312.454 0 530069.208 567836.9843 3332231.619 1083412.293 108459.7295 2102047.765 1708741.455 0 0 0 0 0 0 0 0 1043924.646 0 0 0 0 1069074.309 0 0 0 0 0 0 0 0 0 3266877.186 0 2480081.019 0 0 0 0 0 0 0 0 0 0 0 740112.8518 0 1133336.215 0 0 0 712843.6661 0 530521.8366 898118.3346 1599794.178 0 0 0 0 0 0 0 902552.3562 998481.4601 0 2291400.182 0 0 0 0 3154156.762 943177.5216 0 778157.76 0 0 0 0 0 0 0 0 0 0 0 1215261.875 1355974.756 0 0 6788908.097 841794.5601 943600.6579 791451.0846 1629697.941 0 2946289.859 974570.7456 0 661215.0768 0 1494808.794 639330.9745 249279.5263 0 0 0 0 0 0 0 655156.6107 0 0 0 0 956885.4502 529905.4177 2311865.014 0 0 688700.9719 1293488.104 3877726.356 0 0 0 1724341.836 0 0 0 1070140.535 3965656.967 0 0 775124.53 1215353.333 4107193.476 0 0 1136382.11 0 0 804250.6473 0 648161.8613 2520116.989 302659.2539 540693.9204 0 0 0 0 - - - - - 364.8161 51 4 364.8514_50.8 0 1103130.263 0 0 2590092.402 618921.8043 216781.3403 667585.949 1921533.285 215504.0455 0 1787644.305 2115303.874 722170.2683 0 465089.0117 215780.5571 0 313419.9218 739746.9753 0 1166939.07 0 916251.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 591769.0002 388254.6261 0 0 0 0 0 0 0 0 0 0 0 0 0 806394.1462 0 1814458.725 829564.6628 0 0 0 0 798680.1751 0 1145804.785 0 934787.3467 151669.0499 176402.4105 1527233.235 0 1664821.253 0 226578.2275 0 663789.8807 135353.0355 382126.5565 0 170747.0784 87478.03417 128110.6145 127925.9172 0 161996.0241 0 0 633517.5092 127566.3297 0 0 128551.1093 0 1194246.137 0 93607.36808 0 0 0 0 0 40569.03925 0 1263697.701 0 0 0 783013.2504 0 0 0 0 0 0 0 0 0 0 0 0 56287.37653 155931.9566 0 0 523189.4697 0 0 0 1849362.836 0 0 0 0 0 0 207060.5452 387103.9124 598915.4469 0 0 308803.1342 0 0 0 0 0 0 0 354338.832 552571.6298 0 0 384756.6513 214930.0028 0 0 0 0 299838.7272 0 0 0 0 0 0 0 0 432973.0986 862622.5597 0 0 0 420052.8724 0 0 0 175608.9085 0 566319.83 0 0 0 0 0 0 284708.2706 545727.5566 0 0 0 0 - - - - - 364.8514 50.8 4 364.8898_24.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 47065.25311 0 0 0 0 0 0 0 202247.0271 1235786.559 0 211549.6634 0 0 235305.5553 0 0 0 0 237729.7195 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220344.4511 562934.2248 256146.1213 812732.6606 1239322.034 267828.987 327138.4698 0 0 328021.537 0 335019.9515 274976.7123 0 0 0 0 0 0 0 301056.7023 0 0 0 886038.9723 283587.3288 290786.602 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238267.5649 0 0 0 319284.7173 326475.1029 286895.9869 295153.2343 2029611.036 556678.6672 0 0 0 111227.5419 0 104183.5268 0 0 118061.713 0 0 0 0 0 0 0 96116.13826 0 0 0 0 0 0 0 3181457.874 0 0 0 0 0 0 0 942534.2143 516468.6242 134306.8882 0 128231.0472 828369.0943 0 124908.1506 128573.1939 0 942804.0765 1084166.861 104752.6029 - - - - - 364.8898 24.4 4 364.9043_50.8 0 1396567.492 0 0 0 0 512905.0667 494531.9807 0 329962.7955 0 0 0 0 0 0 0 0 3441844.639 0 0 0 710003.3553 2810283.85 0 0 1244042.846 0 0 0 1836502.233 0 0 2371157.688 0 0 0 1485622.576 0 2260267.257 590345.9344 1339134.224 474408.007 1125382.125 0 0 0 0 1224655.705 2570828.376 0 0 1134893.175 954261.7493 0 0 0 0 0 0 0 0 2210225.03 0 0 0 0 0 1787118.922 143730.9729 0 1357845.319 0 0 978054.4904 1838559.68 0 0 0 0 0 1727667.98 2383811.952 0 0 0 0 0 0 0 0 0 0 0 0 0 2168140.091 1399743.104 0 0 543907.2866 871347.2479 0 0 0 0 1118221.574 893482.5915 0 0 0 0 0 0 0 0 0 0 0 428410.2253 0 0 0 0 0 0 0 0 0 0 1359025.265 0 0 0 0 0 0 0 659134.6981 0 0 726391.4603 0 0 3211929.201 2997652.919 0 0 844799.8753 869429.2289 943199.7212 0 0 0 974312.2811 714329.2858 0 0 0 0 0 810359.8452 0 0 0 0 0 0 0 0 0 0 0 1255592.401 0 0 750040.4559 0 0 0 0 0 932380.4745 0 1352837.976 449431.9246 1744494.959 0 0 3364115.52 0 C14513;C19072 Tetrachlorvinphos;2-Chloro-1-(245-trichlorophenyl)vinyl dimethyl phosphate;Erbon M+H;M+H Multiple NA;NA 364.9043 50.8 3;3 364.9117_69.6 0 0 0 1728061.28 0 0 0 0 0 0 1198720.432 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1253050.134 0 0 0 0 0 86415.45392 0 0 0 0 0 0 0 2669720.469 1970788.427 0 0 0 0 0 0 0 0 0 0 0 2492228.537 0 0 0 164506.9372 0 353429.1594 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308327.1281 0 379238.9773 0 0 0 0 0 0 0 0 0 0 2421593.738 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3957465.403 0 0 0 292471.4603 0 210479.8204 0 0 0 0 0 191655.1674 0 0 0 274256.1022 0 0 0 0 350171.5186 437756.0421 0 0 0 0 0 0 0 0 0 0 988418.1827 752196.2042 1023316.029 0 0 0 0 0 0 0 0 134862.8083 179480.1011 0 127604.3216 2053832.096 1141506.774 309852.2384 0 230700.7625 741681.9287 290799.6543 0 0 0 0 0 0 0 723017.8424 0 0 0 0 0 0 0 0 0 0 0 0 860591.3569 0 1184544.913 0 - - - - - 364.9117 69.6 4 364.9159_79.7 3607641.95 705583.6071 829939.1823 836749.6259 9871170.492 9732596.333 6679753.288 8615420.921 10676666.12 13589927.15 14479047.29 13699686.05 13094523.85 10122594.58 8999713.911 16035807.5 12227481.72 7152055.908 10461312.71 9422940.486 10486463.91 16492289 7419737.05 11306361.54 8953020.15 9389347.781 10749248.89 10510291.15 16782833.65 12112361.65 13069143.71 10941385.37 11637443.42 14203870 14226599.71 7625800.95 11556081.37 14571261.9 9968025.748 11440369.63 13297717.17 15569071.13 15489210.45 15427419.11 8294080.667 9793675.649 1295680.856 1355148.312 906190.1045 845376.176 806083.8873 1091937.271 5894253.876 6022192.295 11032744.99 9738430.427 9975976.614 10229577.15 10553053.05 13925640.76 10733974.76 12113199.93 19651397.41 14291581.27 10294874 8469435.346 9904940.023 12941137 10605710 13305625.58 10393988.2 11939163.4 5660481.278 5730695.939 11936008.48 15942094.25 13185908.07 8878013.766 11437419.04 11409944.73 11601666.92 13125075.15 11619810.91 15583622.77 11724167.24 14904397.88 11207022.43 14312078.9 10881332.99 13284239.21 10096665.86 10552833.6 8965377.605 8368006.386 906567.0202 1053004.931 545867.0172 1067083.51 1789856.56 1780030.106 5017545.595 4893591.387 11346454.9 10339789.9 14497991.89 10551797.76 11799705.6 14210181.41 13054652.6 6572832.451 14437882.33 9120159.463 13975978.42 10896167.26 8971859.345 10460698.42 9776021.524 12274999.13 12001374.09 11170028.63 4590738.016 4715070.003 12474007.41 12428351.83 15939827.42 11604761.52 11311606.1 11656346.37 19977636.97 16316221.65 12294111.11 11553395.83 13156452.64 9700269.668 16989182.84 10192463.82 10621863.33 10824466.98 13234488.68 11277109.53 7225699.59 7182657.298 1708760.13 1921601.277 1189580.872 2014336.93 2979964.5 2917799.23 5589764.928 5693534.783 12490522.34 7953697.757 7721227.627 7764138.241 12167165.4 11525678.74 11173956.15 12343851.94 10934664.14 12988155.32 13302595.19 17694454.32 10713526.46 10546549.98 9233937.949 10662469.2 9636495.44 5735484.867 5437941.513 13376750.95 13120017.47 13626846.06 6689175.362 10984795.9 15299343.98 19031016.47 12742411.9 10081465.76 23375468.46 10428891.12 13037991.18 11711852.29 13131151.5 11048718.15 15039220.36 7872010.034 7717470.494 2884543.522 2853609.875 2009125.994 5638421.725 C11040;C19533 Dichlobenil;26-Dichlorobenzonitrile;2255-Tetrachlorobenzidine 2M+Na;M+2Na-H Multiple NA;NA 364.9159 79.7 4;4 364.9304_65.5 15121225.36 13396928.59 12309234.04 12115074.92 19063913.68 16598708.77 16387245.81 14823012.06 15252620.87 16067319.53 16051284.85 17247624.94 14677706.8 15821592.08 15544509.66 17226020.28 14539248.43 16450273.31 16518312.64 16990986.33 15422200.7 18804594.7 15527319.54 17321152.58 17780886.7 17783913.3 15256362.87 15678798.81 18354081.45 17083225.66 15987768.72 17987164.38 15829659.54 16477331.52 17663275.74 16696340.91 15554054.81 16416276.42 15162278.7 15922862.96 17677720.02 18125149.3 17080396.13 17836492.96 17433739.55 16686351.33 11529668.47 11884439.99 11930893.9 12920990.83 13344193.56 13586022.16 16181225.69 16666257.77 18632883.29 16515876.32 16020666.38 17463923.15 16869038.96 16703415.92 18915383.72 18025814.17 19581800.02 16630335.49 18581350.67 17062647.74 15764856.73 17070640.23 15815908 16349958.56 16689039.36 16218356.03 13265542.68 13487052.74 16654984.44 16208810.7 16472576.36 14852730.8 16992914.86 16827580.98 16594113.98 17037499.71 16741064.11 16972262.68 16115358.56 14745963.16 16015933.16 15377675.33 16696946.02 17170810.77 15079266.36 15567703 15352413.65 14977269.13 11271584.11 11169472.53 11885283.01 11826055.3 12760911.25 11606448.25 14526532.18 14701541.5 17857386.33 16000295.04 16130172.65 17010895.33 17107963.43 16704608.42 16015742.62 15558816.77 16577916.1 16801532.31 18134775.27 17125022.51 15394656.82 15354515.68 17314583.06 18459955.37 16651374.83 16858194.87 14462408.19 14356560.39 17692395.85 16803669.27 15470199.26 16617482.24 18045347.94 17290805.8 16613082.96 16832688.53 17539161.06 16334444.9 16580353.69 15093957.66 17128798.71 16507806.47 14342458.82 15592553.69 17240301.56 16500813.18 15945490.25 15612118.03 11611180.7 10935147.39 12102492.8 13315871.66 14373496.75 13419198.47 13885577.09 14933781.71 16688827.18 15407317.68 15375782.09 15431827.79 15726599.52 16130499.97 16476919.52 17929080.48 16348101.83 15767920.34 17634642.08 17530613.1 17731669.46 18668955.87 20237992.41 16488219.43 16728070.32 14783765.34 13885943.32 16482159.58 16119387.82 18018143.25 15336909.25 15957368.21 17841645.62 17960400.64 16629516.92 15863429.56 12176880 15380724.35 16586439.21 15085451.91 16721383.7 16517499.46 16391047.37 15917561.76 15221854.01 14504818.03 12357830.52 12636657.31 15491376.19 - - - - - 364.9304 65.5 4 364.9522_94.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1270741.336 0 0 0 0 9087275.468 0 0 0 0 0 574218.2432 8803394.295 552147.5529 0 537715.9224 0 0 321886.9619 0 0 0 0 0 164540.3927 264892.7872 0 0 0 7705178.606 444040.5996 339639.2606 559314.5148 364008.9215 0 357154.9827 0 316378.2985 0 7370724.755 0 0 0 0 0 0 0 0 0 0 1341069.877 0 0 0 0 0 0 0 455342.1599 556439.4045 0 9469080.494 0 0 0 0 0 0 0 0 0 240742.6526 339585.3805 0 0 0 0 0 0 0 0 0 0 0 0 0 306869.0075 0 0 0 0 0 0 0 701917.8455 0 0 0 0 448369.415 439211.0713 0 10233280.27 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 472267.2257 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 725601.1407 0 1459339.286 C05707 Selenohomocystine M+H Unique NA 364.9522 94.7 3 364.9636_55.1 2300612.38 3323965.668 6526120.312 3425433.623 10215343.57 852194.0083 1669250.001 974580.4447 2423303.301 1532868.47 6409476.95 1272190.358 5549951.348 6333953.501 5953821.067 6483209.519 1805876.746 6076730.473 2237922.308 1257299.679 1409111.854 0 1522257.133 716502.3614 9886218.51 968288.8335 2064760.202 11162817.79 10386455.64 12861705.48 1769347.34 7106373.048 6375732.937 1206466.773 11981273.16 1163136.878 2286300.454 935358.4739 2365983.833 2170692.281 6496815.727 2902383.559 8029680.857 7666058.563 1197878.746 1433296.279 6455743.462 11881630.08 9063288.991 4487982.232 6136872.408 12515653.09 1627096.572 2022781.907 1905867.469 3073651.681 4515909.987 2380584.253 1501214.385 3156372.437 2941618.051 2652490.496 2625190.698 0 2004282.272 0 2207477.186 2346125.066 3738403.082 1424366.9 10045692.67 9163961.508 2368516.181 2916449.604 1861460.843 2275422.203 3409545.693 3190751.241 9944822.062 2127416.356 3609727.487 1649011.239 2591651.28 18435763.26 2434677.684 3570162.802 2091316.638 2011705.217 2080287.934 10307386.45 1937430.455 1899350.164 2107275.946 1643442.934 17673960.63 9072444.973 10756366.76 4915206.689 9845274.017 4253898.02 1267275.94 771155.5537 683837.6268 1380096.059 1975834.481 1893044.288 1568655.372 1577109.293 692101.6761 2118187.014 4811091.822 2527103.122 8721888.628 2001131.008 2358220.069 7893135.534 10399799.14 12776771.19 9070992.953 1272966.938 816180.5282 1028263.317 7466131.496 1861638.909 2907111.71 2637923.924 2166861.781 7117788.202 8031644.627 8901275.735 2774395.589 1012132.816 8578781.415 11284313.2 2704772.458 468736.4634 6477130.214 7433518.905 6844465.474 1197514.097 2766083.471 895855.8661 9343080.486 9709237.375 18062721.74 8243224.45 12488566.18 6298497.049 0 519981.8929 5435402.994 304936.323 1598722.179 1959469.968 1985046.623 6241705.592 830337.2859 7194793.733 1488423.894 8789337.997 15736846.04 9716576.934 9678892.739 14777975.58 13873088.91 14507938.78 0 147490.9394 300577.141 5796266.295 2511196.073 1905213.629 2275942.808 1332387.023 5828222.127 7325901.253 1638310.564 5861600.363 1715637.537 1629343.923 2030178.991 1655160.668 12089841.33 7092239.857 2600812.918 930143.0043 0 13761837.44 6115579.263 5982018.068 1462595.598 C14528 Tetrachlorobisphenol A;3355-Tetrachlorobisphenol A;Tetrachlorodian;22-Bis(4-hydroxy-35-dichlorophenyl)propane M+H Unique NA 364.9636 55.1 3 365.0247_70 782955.3195 1330824.372 1074283.078 1047136.455 0 0 0 0 0 4047140.269 0 0 545047.1996 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 796515.0156 833888.6334 1192520.109 886797.9069 667463.5806 636444.5302 0 3893958.504 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 760453.756 0 0 0 0 0 0 0 0 0 0 0 1373599.124 0 0 0 0 0 0 0 0 564862.7251 566990.3326 787871.2568 523543.0123 458386.5214 370736.7055 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 434096.0454 292648.9395 608319.5138 540171.1744 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2663426.136 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313745.5807 450660.4943 515430.6152 1099456.569 C18547 Boscalid M+Na Unique NA 365.0247 70 4 365.0356_44.5 0 0 0 0 0 0 0 0 0 0 1108062.269 2846277.784 0 0 1499395.738 0 828366.8314 0 1697905.578 0 0 0 266423.6796 0 1167722.256 591450.8408 0 2477311.244 1384201.865 0 0 4766269.706 1293042.957 0 0 0 0 0 51637.21835 769595.5374 0 317518.9083 0 0 598030.02 787862.368 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 544165.2037 0 0 1153578.85 0 2672982.86 0 477229.3736 0 0 0 0 0 0 0 0 964217.0547 1221124.99 969765.5028 0 3962092.262 841520.7439 352650.5378 0 0 0 0 0 0 0 0 0 0 0 0 0 2904882.849 0 0 0 0 0 1846382.159 0 0 423225.415 2034442.545 0 1241761.719 0 0 0 0 3614918.067 0 0 0 1289202.43 2858878.526 869724.6518 3719852.282 0 699804.9379 0 1752593.814 503163.3344 0 0 0 476399.0279 746875.3452 0 0 0 0 0 0 0 0 727414.0151 0 0 0 0 387704.3919 0 0 0 592464.4621 1822365.484 1972599.31 0 0 0 8630445.87 1539505.372 0 0 1119893.304 2041260.159 0 0 829297.6258 759018.6875 2374007.111 848018.1741 0 0 1230318.98 0 0 201470.1188 0 1103952.733 947984.3135 383202.9676 0 0 0 0 C06637 1-Chloro-22-bis(4-chlorophenyl)ethylene;DDMU M+2ACN+H Unique NA 365.0356 44.5 4 365.0677_109.8 0 0 0 0 2553440.597 3208511.444 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1572724.482 0 0 1968759.737 3218483.681 0 1309191.422 503873.684 0 0 2057346.187 2238361.085 1488291.621 1050114.092 0 1873783.17 0 1050937.04 1343331.546 2176821.658 1517654.71 1271520.629 1389265.941 3643112.629 3396434.115 0 0 0 792750.0597 736812.3492 709732.4752 910497.58 845129.557 0 0 0 0 7589107.093 0 0 0 0 0 0 4320899.546 0 0 0 0 1081255.737 1111586.263 829276.9662 795702.6534 0 1214772.072 0 0 1266052.003 1212791.796 0 0 0 1569636.306 2349703.244 1368202.397 918501.5798 1017919.294 970927.0134 1024492.054 878502.1726 1616952.429 1425152.994 1319519.45 2283885.01 1079038.828 760424.2984 0 0 0 80175.48087 98522.45755 1826814.776 0 1460274.966 928620.213 0 1651782.62 1864472.46 0 1330161.432 0 2014680.451 2000217.694 0 1051609.362 8083239.247 1526025.231 1448998.484 931852.5289 0 0 1229518.583 835845.2124 2360845.893 1531486.369 1247719.064 929381.4658 3915961.315 1598721.993 3020778.278 1175904.413 1566859.772 1086047.287 2714320.931 867724.1766 819059.1963 688289.3111 1322204.64 1708016.964 1758612.806 1691863.232 0 0 0 0 0 0 0 0 1601848.39 0 0 0 1189818.496 2265697.126 1806186.316 2370946.672 1405401.694 1368970.332 3245845.073 3575601.906 2532360.08 1531778.767 524600.3412 1841085.771 983131.0343 0 0 3048669.464 3211081.585 1694626.224 389253.7572 1655519.128 3562337.564 5261951.805 2714281.239 939261.1532 4488558.998 1429246.718 1824421.661 1498143.86 877748.8749 256280.7921 1503489.228 1380321.389 1054386.857 0 0 0 0 C08413;C10306;C12382;C12416;C13719;C20505 Glucolepidiin;Ethyl glucosinolate;Bikaverin;4-Demethylpremithramycinone;Nogalonate;Nogalonic acid;Nocodazole;Versiconal hemiacetal acetate M+NH4;M+H-H2O;M+H-2H2O;M+H-H2O;M+ACN+Na;M+H-2H2O Multiple NA;NA;NA;NA;NA;NA 365.0677 109.8 4;4;4;4;4;4 365.0873_82.3 0 0 0 0 0 0 0 0 0 87194.877 0 0 483319.5586 0 896838.6695 0 0 0 0 520886.1839 109980.4151 0 202983.9192 100212.3722 0 0 0 0 161234.5372 0 0 0 82068.52522 0 0 0 0 214512.646 86800.70573 0 0 140039.2185 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 536046.5654 0 0 0 0 0 0 0 644358.6422 64165.8987 382717.2063 91367.99464 0 1980848.168 0 186663.1157 236190.3832 0 877961.8613 0 228197.6045 0 0 314924.35 407436.5748 0 1238796.44 0 0 0 200288.1593 0 0 0 0 0 0 0 0 0 0 0 0 0 0 568341.5036 0 0 0 0 0 191423.2329 3989613.017 0 0 0 0 0 0 0 174466.2097 0 0 226346.2459 234307.5455 466322.5623 0 119838.2273 0 382144.4759 344828.125 0 209017.4038 0 0 359898.8035 158135.5778 424865.8264 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120599.7879 0 0 0 0 571626.7746 0 0 0 0 1506441.251 0 225981.6446 0 0 0 0 0 0 0 0 242365.3394 54135.77008 0 0 0 0 0 0 0 0 0 C09329;C10431;C10433 Alangimarine;Caffeic acid 3-glucoside;1-Caffeoyl-beta-D-glucose M+2Na-H;M+Na;M+Na Multiple NA;NA;InChIKey=WQSDYZZEIBAPIN-DUXPYHPUNA-N 365.0873 82.3 4;4;4 365.0919_76.4 0 0 216316.5879 0 3037147.855 3134040.698 222192.449 570921.804 0 1474827.26 1406159.22 0 538709.3795 1133725.92 516480.2719 1410260.246 921462.5877 405963.017 831268.5472 710783.8753 1255110.11 2438348.99 1136361.576 882833.5858 3326541.991 3603159.558 359686.1247 892297.3476 1354928.549 1546988.618 1228021.22 956110.7489 811904.4757 887571.3123 1168839.623 0 584490.0989 1522177.868 767371.4371 1037958.235 1223241.172 2153235.689 2007283.458 1802584.073 3432502.967 3392765.175 1184667.82 415683.7505 0 2416602.109 949959.6737 1056872.873 790908.8411 847914.2552 1053763.926 508819.7285 642620.7751 988870.1389 934540.1608 1000435.727 740707.705 950737.7051 1778664.734 1172767.758 1212974.942 679657.9899 677290.5245 1640869.921 863530.8186 720721.3897 0 1382895.965 700353.3688 866217.6963 1040175.711 2285990.1 1104376.008 831939.8229 909989.5859 1379365.585 945677.9589 1214090.501 2358584.11 2256921.986 1684111.681 606570.0836 1600369.704 687939.8282 1434024.192 2805455.044 1258660.763 1920178.08 4203750.859 3857793.893 1110881.85 991126.0483 281915.5385 0 791584.9672 243659.4138 435529.3065 439573.4611 1371394.508 0 754431.8875 866487.9182 597746.6712 1176509.833 1520389.453 0 1133238.973 819460.9368 2672939.501 1659509.434 638042.0749 1002228.027 934490.8294 2153564.829 1590173.174 1048954.221 407113.9391 425223.8866 1449840.478 645757.3228 2102294.939 1660845.971 1420376.607 1966727.544 2771073.755 1127739.773 2673817.949 873299.2098 886352.6355 607770.9666 3808928.709 1197644.66 1168308.862 1634640.275 2777322.798 2083240.116 2806380.66 2695611.744 0 97648.42737 0 314166.1732 1644894.497 119402.8429 337484.1999 359779.9976 1326807.092 293339.8029 415868.5111 434788.187 1594663.404 1507683.858 1402159.476 451006.5113 849487.3577 1154943.249 2029880.645 2780920.781 1508283.149 1281562.859 2406542.119 1595507.009 1114000.18 375426.271 379016.0607 2092002.366 1989312.417 1371747.139 0 1428678.122 2485083.914 4067948.217 2070049.061 1063400.631 4269343.62 1777848.237 1750433.208 1455589.202 1287416.733 1319027.369 1985315.439 1366226.393 1473464.941 938944.0889 282910.3727 220204.3993 805380.1327 C10955 Sulfometuron methyl M+H Unique NA 365.0919 76.4 2 365.1051_86.4 1591836.291 1416798.955 4971569.829 4770510.567 5783527.166 5300036.756 0 0 237567373.5 9025692.214 8899953.058 96990409.12 18057824.63 0 0 148563.1573 314839.952 0 638053.7788 8792410.811 186854.1318 9861470.249 2822848.283 40064224.51 4194069.973 4755512.369 40627778.33 5367834.313 1028858.897 76932653.02 4227755.424 1329419.529 14258334.5 31995693.52 4851513.893 720708343.8 11665865.1 5630627.895 7790408.08 25827261.23 0 5905793.124 7043790.707 5060907.975 4660253.56 4838420.584 3772712.289 3302235.507 755547.656 10202535.55 27279074.05 28583030.11 0 0 70427790.81 0 25035118.93 0 0 111278087.1 4111194.44 6834321.038 45181411.68 0 6335525.915 0 11060051.52 55754490.07 124764561 62628919.64 354188622.5 34505909.5 0 0 44425615.76 87302327.08 11227361.17 7390250.966 0 27638971.09 6244518.362 21740047.69 0 75836886.51 9095437.594 33853551.91 27723545.79 31577846 21999671.46 18906818.59 0 26159324.73 15879848.24 14663833.8 22017683.11 20881663.64 5441274.875 12157215.24 14862963.71 14566173 9985575.635 9915843.008 16324427.19 71058163.91 20197893.01 11868633.42 17501456.66 9752997.629 13825248.64 761536241.4 11570918.06 10635111.41 13406812.51 12186993.35 15825392.52 12409904.06 12283078.14 14365773.45 16364937.66 13875972.8 9833280.928 9910726.401 12943883.14 11576452.62 19900187.19 39444823.89 10308393.07 30391831.29 45966315.51 23696857.32 17630477.06 16110884.72 51959548.3 12358645.48 30386502.16 10577603.05 14253381.57 12122994.05 12129744.54 12095023.76 12889077.5 12483861.48 14039178.9 14017277.14 12685467.42 0 3649182.506 0 0 0 2547213.911 0 53504307.03 0 34356296.78 15598885.7 116972875.1 262625008.4 66856804.21 5766711.556 2148052.13 11245008.24 0 7106086.154 0 32442406.22 0 0 0 0 0 6074508.852 325105630.4 1506832.274 50752267.45 8554069.902 13813754.25 27363976.79 18997106.56 0 90838055.71 17243341.64 15482774.42 348074460.5 64290200.55 0 0 4328297.909 3463296.37 0 8085866.357 C00208 Justicidin B M+H Unique InChIKey=GUBGYTABKSRVRQ-DKBJLJRDSA-N 365.1051 86.4 1 365.1357_202.2 16636918.78 9482863.114 3551068.067 3500264.05 7071702.312 8965785.647 4884575.785 5231825.319 6406392.338 6485752.902 6611729.216 7657483.966 5970788.549 7624677.591 5721152.702 3564357.758 3868801.202 9778274.391 6741985.114 8185943.216 7334955.667 7577252.814 3997132.775 7368733.182 6376655.854 0 1622611.093 8129289.786 2538004.52 0 0 2554062.191 9925403.912 14247600.93 6972584.203 7904044.792 5037839.956 0 0 8756154.821 0 9048253.038 0 17873514.61 7684183.393 23655274.42 9451691.723 13672872.99 13708780.03 0 0 8143072.784 9527638.206 8046494.602 9275399.516 6204655.953 10339402.04 0 0 6581865.95 12517363.32 10083748.74 4688940.052 8897048.438 12000160.67 8329732.956 11172433.88 5884112.884 16152928.43 0 14154421.59 11180719.74 10114935.07 12841749.02 6505109.837 10458495.84 0 12705483.51 12601402.9 6773498.954 15432413.1 7680529.378 9241883.046 0 12629123.75 16037960.53 8496671.667 0 7201842.425 10347654.63 13657802.21 0 7537283.035 2048021.093 9270589.832 8154093.468 12392238.94 10089957.87 11447564.3 0 12297356.71 8934811.05 8115065.644 8565056.159 8420738.777 12824650.18 8304522.145 0 5463584.434 8727457.682 8809786.123 11301442.86 5272806.547 10336108.44 8876929.584 10198761.23 11896678.51 9599819.788 2198442.378 3663949.436 15047790.32 11857676.5 10032989.17 10751173.89 3497403.407 10522241.33 9042840.999 10141554.23 12109707.66 10887869.24 10015745.01 11333455.89 8965521.356 13483325.77 5744501.198 6875332.201 7027588.214 13730703.45 5138602.168 3408866.192 6986036.299 7559957.77 13418602.33 10942870.06 14028684.45 11041252.45 11741587.24 14647096.34 11648557.66 16771790.51 10312571.12 13332821.16 16357054.35 14386064.17 7420407.251 7977239.472 9765763.381 2951091.49 13934677.75 5630429.225 6955585.429 7293542.219 3557264.445 7774230.01 2327116.559 13393779.73 7880641.211 11397216.25 15474091.62 5918116.758 7061136.507 7617856.622 14298801.83 6487944.73 10405845.39 4689105.846 7336376.142 6393686.054 11013119.57 2873804.4 7291573.067 2872606.987 6514009.994 10555694.42 2680043.614 4281294.376 7904617.419 9731192.096 4314471.169 10553232 6472749.443 C14750;C14751;C14754;C17765 alpha-Zearalenol;trans-Zearalenol;beta-Zearalenol;beta-trans-Zearalenol;Zearalanone;(S)-Zearalanone;Licoricone M+2Na-H;M+2Na-H;M+2Na-H;M+H-H2O Multiple InChIKey=FPQFYIAXQDXNOR-GWCUECQRNA-N;InChIKey=FPQFYIAXQDXNOR-BTMLKLFTNA-N;NA;InChIKey=GGWMNTNDTRKETA-UHFFFAOYSA-N 365.1357 202.2 4;4;4;4 365.1357_281.7 9979670.044 11914651.47 5677774.099 5400882.438 6329997.356 9697809.384 8652248.134 9378994.257 4100370.891 7749935.527 9983973.699 5227567.837 1926188.754 11048808.07 12253904.66 14030979.57 6186780.696 7322967.54 6872237.312 9046484.31 10698775.93 4325646.186 3858358.61 0 7088630.91 10757637.54 12791097.9 14469914.76 11047073.27 11951141.3 14998485.01 12501927.59 7814737.097 4694881.198 10343065.37 9268411.072 6411153.026 8160808.259 13453662.07 3549676.061 4524444.369 6370564.431 6764007.635 6026319.823 3492846.648 9156843.622 7579069.185 5024012.424 2799538.928 9258476.005 12437837.27 6244110.254 5889958.384 4574989.38 5302503.309 13301514.72 10708394.8 9219748.221 11640812.32 9335998.116 13576681.61 5949257.776 12972847.13 12683377.68 10138516.47 5326740.432 11473890.56 4591072.26 0 6413891.194 14281765.69 451638.3576 6804003.859 7453208.493 8827574.598 0 13556838.27 8945917.913 12930456.1 1985077.277 14010016.63 0 4703417.727 8105440.618 7920684.697 8124062.285 1495460.13 0 10031798.14 10239018.48 0 8128325.571 7057351.015 5813423.74 0 0 0 5458416.94 0 0 0 0 7542257.75 0 6360125.191 0 717040.8848 10244267.27 6534127.151 7233244.318 8290484.764 6128179.923 6847942.626 0 1358091.62 15446176.43 4632412.359 6925412.718 7114420.919 7345099.854 0 3391380.165 4228770.943 4284269.291 9039954.835 9700231.12 5056458.12 5167495.296 10708925.4 5967907.078 0 0 14013518.53 6438102.794 10779608.77 7653510.479 12666742.19 0 9581223.202 11778829 12094106.62 6685959.692 0 10602262.03 0 6642298.64 0 0 4842361.111 0 7977582.103 5921639.297 11080178.28 9013271.526 4704756.903 11584096.32 8765580.756 6382310.492 0 6823594.933 6050038.936 2355944.279 9634086.244 8359152.927 7856042.788 8774692.377 14351623.98 0 0 5432325.119 10298901.98 6657950.038 0 7827463.291 6132814.08 3990491.068 3860812.147 8083166.693 11367610.83 7251457.904 5996883.769 5607819.204 8836479.9 4478347.122 6748329.714 8489092.228 10147970.91 1667074.05 5137590.32 0 11170584.3 C14750;C14751;C14754;C17765 alpha-Zearalenol;trans-Zearalenol;beta-Zearalenol;beta-trans-Zearalenol;Zearalanone;(S)-Zearalanone;Licoricone M+2Na-H;M+2Na-H;M+2Na-H;M+H-H2O Multiple InChIKey=FPQFYIAXQDXNOR-GWCUECQRNA-N;InChIKey=FPQFYIAXQDXNOR-BTMLKLFTNA-N;NA;InChIKey=GGWMNTNDTRKETA-UHFFFAOYSA-N 365.1357 281.7 4;4;4;4 365.1358_10.7 3267241.867 944785.4202 2455363.337 391858.2864 2779044.236 2786437.503 151804.4715 385496.7388 1383105.121 3446344.256 3500220.708 3312348.276 2399853.977 2165127.401 553043.5872 3508932.043 3036617.992 1893437.657 529908.9075 368992.6882 1331919.772 3764279.761 2019061.892 1909630.897 3318998.187 1702096.519 2163152.889 457018.0322 1330567.457 2765213.446 1999748.17 328264.3937 3051641.375 337410.5754 2233638.147 3521413.684 2187269.501 2823358.222 1607595.088 861381.3715 926693.9326 2981986.673 3046520.48 2625080.105 2958262.028 3131195.399 2558508.76 2109691.715 2208468.232 716265.7968 1831456.903 2198666.549 751719.968 932096.3099 2593079.993 1819216.315 1021420.853 2634094.232 2645664.904 1764861.567 1994023.465 1243296.19 1095571.174 3063661.488 998196.6239 993175.3025 2507224.409 3567878.27 882983.3994 1178276.028 1087110.169 3705572.049 2233540.533 2107545.554 1898338.911 1276606.785 1198884.471 2969279.504 1024040.822 2189749.303 2845603.374 1213332.509 2109227.565 2315196.792 2810112.704 3482021.164 2355741.481 3685571.168 1930384.576 2934964.417 1393905.795 2223344.669 2003400.375 1981551.335 1601730.405 784779.2498 1836716.611 517346.2126 552971.5946 1141363.138 569696.3494 1335357.534 2227047.8 844381.0828 2398944.603 1636320.086 1490202.577 2397409.919 2675616.7 3681394.876 873674.41 1519214.102 3597021.233 2692229.567 1084359.257 2365044.339 869557.6608 2223180.793 3161132.471 3045575.919 2669125.951 620947.1688 1580415.843 2219387.203 3395843.605 2559401.326 1674288.691 2407309.546 3742320.906 3677197.337 3555907.279 1642482.226 3742872.007 973037.1118 3493654.951 1497619.843 1693856.795 848193.5883 933090.4415 2451649.959 753357.9963 2391422.824 1976227.452 593008.6724 1882056.772 2230095.057 0 1106655.859 1376544.796 199308.9962 3015945.431 1089531.427 1449193.015 1915636.664 1378419.598 2339503.116 1492981.116 3469240.174 2007655.219 2508089.966 2677417.895 3831204.427 3725591.306 2963548.937 2933304.448 1119329.696 2574509.45 1589888.619 403369.8504 3001673.666 2739469.959 2599824.903 204396.14 2749713.933 2655735.153 2887843.111 2895515.789 1738680.643 2934188.272 1592511.994 2825827.015 2559587.462 1710922.777 1826408.957 2978189.181 332170.8189 1145457.788 2416749.922 2245827.062 2343758.513 727259.5783 C14750;C14751;C14754;C17765 alpha-Zearalenol;trans-Zearalenol;beta-Zearalenol;beta-trans-Zearalenol;Zearalanone;(S)-Zearalanone;Licoricone M+2Na-H;M+2Na-H;M+2Na-H;M+H-H2O Multiple InChIKey=FPQFYIAXQDXNOR-GWCUECQRNA-N;InChIKey=FPQFYIAXQDXNOR-BTMLKLFTNA-N;NA;InChIKey=GGWMNTNDTRKETA-UHFFFAOYSA-N 365.1358 10.7 4;4;4;4 365.1518_90.4 600971.0573 0 0 0 58610.56939 368750.7855 0 0 0 0 164737.0734 0 1746974.243 310115.2679 336474.4051 532358.6447 20385.16822 0 324884.9876 243789.0629 0 844552.4564 90091.74713 0 455362.2845 408496.1728 1256223.881 287197.2634 672929.0156 600231.0206 348581.6704 117597.9285 404062.0537 714658.0877 402409.6186 0 906519.2832 1084325.374 354422.1389 477620.8403 941621.0735 1052899.108 384387.3981 588962.4297 576240.7127 547537.1514 0 0 0 0 0 0 0 112289.7089 0 0 354344.8066 299053.2894 263568.481 487327.284 247270.8958 523307.5082 1181649.162 442927.5794 427849.7616 836426.9473 0 287484.8111 355963.5391 387731.8655 233120.2566 0 292103.2262 191136.5674 496417.3883 561638.3686 216806.7043 245459.4776 330402.5836 593171.0703 409592.7377 298452.576 1032406.859 1460331.372 574516.1601 3268843.091 455791.993 279038.5749 323075.3485 946409.0528 271346.6826 244580.8481 652028.4598 611896.3226 387780.1987 360716.5969 132355.7775 27128.42654 126830.9043 109085.7119 27073.04247 213177.0398 510197.1014 0 1261033.591 203589.1786 503174.1307 320399.9319 574636.134 0 1159669.591 248252.0441 875439.198 637554.8061 220082.826 185180.7281 231953.9295 414783.85 426538.1066 539817.1121 31862.92061 0 367717.5183 658854.0351 541801.483 592825.7498 867656.3847 334684.9705 1799831.477 2087979.618 738155.5866 406463.0683 1104030.21 176032.2246 2786553.129 216971.5243 323889.1286 622086.1018 799888.9044 318268.6582 522619.344 528661.9491 224359.2195 194591.7993 90711.70759 53739.84148 156647.5152 175527.4165 32225.24711 80759.2225 261898.2702 211577.5588 124339.479 89264.32162 500402.6148 549807.0072 778543.5833 550535.7913 188508.0696 399870.1782 1335579.342 1925189.711 776161.5959 494352.406 616802.1215 453769.2709 155607.4822 44033.07094 68620.75799 1137847.386 522799.5312 455047.1591 0 624710.4964 1221627.116 1198472.696 519890.2861 203819.6536 2219004.324 506780.0277 1056398.586 690984.1905 680070.5938 366049.8353 1630865.269 484373.5381 474561.3406 247169.9099 238173.8818 105894.5408 2304414.675 C17403 Penicillin K;Penicillin A M+Na Unique NA 365.1518 90.4 2 365.2308_32.5 1353837.437 0 0 0 0 0 0 1002473.644 0 0 1166891.875 4128758.657 10522458.52 9193718.411 1366331.737 1854532.961 3415392.12 1300268.366 3910957.399 953870.7543 6369096.193 0 0 0 0 0 835705.1656 5676426.167 2382892.114 0 0 0 2539046.331 3524530.243 0 4401933.364 2406798.214 0 0 0 0 1833057.866 347275.3678 296082.3479 0 0 0 0 0 0 0 0 0 0 0 3144434.219 0 0 0 5532035.032 0 0 0 0 0 0 1742730.934 0 2168234.757 1316776.495 0 0 0 0 0 3229975.631 0 1411293.288 1477306.05 1888666.04 0 0 1831439.266 2244947.965 1463048.757 9834751.492 1019609.711 2069979.052 0 2725313.195 1822560.048 5182684.151 0 0 0 3600701.604 0 0 0 0 0 0 1120110.673 2241705.636 5414624.476 0 1221931.373 0 1395925.627 1002919.401 3895758.035 6375017.447 0 1911694.498 2197421.766 970416.1858 971373.6084 999812.2457 2116014.864 0 0 0 1172628.714 4623507.352 8459222.145 3809535.533 0 1795142.532 1984701.049 4317966.91 747013.8387 0 11065800.34 1360714.23 5112166.332 0 2138308.457 2555279.994 0 0 0 0 0 0 0 0 0 0 0 0 2073150.455 2130324.233 2035649.025 1505214.93 1460014.887 0 0 0 10536137.2 1310931.296 0 0 0 0 0 3035181.71 2748970.306 0 0 3863322.42 2684110.22 1483755.019 1337581.976 3361061.369 1337804.112 2843011.362 1909895.046 1308908.627 2430308.741 2097352.982 2113293.909 1586288.957 1443329.073 2848789.894 0 0 0 0 1470275.214 1673377.951 1804407.662 C05470;C05471;C05474;C05489 Tetrahydrocortisone;Urocortisone;11beta17alpha21-Trihydroxy-5beta-pregnane-320-dione;5beta-Pregnane-11beta17alpha21-triol-320-dione;3alpha11beta21-Trihydroxy-20-oxo-5beta-pregnan-18-al;11beta17alpha21-Trihydroxypregnenolone M+H;M+H;M+H;M+H Multiple NA;InChIKey=ACSFOIGNUQUIGE-AIPUTVCKSA-N;InChIKey=YWTDWORQGPLRLL-NDCWLUSSSA-N;InChIKey=HAFVWTUQBYRPOB-QGGNSXJXSA-N 365.2308 32.5 3;3;3;3 365.3024_122.8 63868.7967 775548.1299 967380.5125 938477.8509 3542781.759 2898001.396 1829422.294 2708107.796 3073101.69 3516025.919 3201646.711 3469996.385 3134372.441 3070798.999 2195673.575 3481197.034 2732026.477 1957363.215 3168471.274 2322828.337 2182867.601 3942835.786 2165529.284 2019476.661 3186628.97 2560789.268 2445946.469 2487314.833 2551207.146 2623751.051 2492586.704 2651796.645 3318652.94 2401924.71 3104137.971 3077659.799 2703536.272 2448828.133 1369098.635 1520860.073 0 2619881.79 2274862.362 2167450.393 2263371.907 2191850.628 664222.7149 558868.4526 654581.9289 1036358.75 961244.1099 856439.3483 2050983.976 1759029.644 3377606.551 2017785.147 1921625.632 1734485.398 2823024.904 2999743.181 1649933.459 2167208.62 3676008.336 1866558.924 2606507.536 2107882.426 10403.06807 2478291.328 2768486.884 2076852.893 2351864.114 2792475.417 1502236.088 1428909.95 2473157.491 3544655.125 2619181.335 1654220.46 2507271.698 2814610.59 2206794.465 1745297.975 3374469.548 4095596.875 2483336.231 3448223.158 2931307.418 1887745.306 2405543.259 3720377.442 2115776.894 3062533.125 2258416.833 2899126.168 694597.5771 581354.917 825673.1776 776596.1869 802085.4926 642548.8617 1551428.771 1527665.638 3818969.416 2328163.004 2350608.968 1595077.415 1965956.971 2804845.74 2956119.17 2729014.638 2434523.396 0 3883329.495 3403927.982 2531007.881 2069203.656 1422468.928 2351632.797 2710821.875 2593316.783 861068.7081 938945.7098 2220119.098 1810319.072 2840119.477 2524472.173 1513193.493 2083891.297 2263550.486 1886810.298 2891283.239 2159786.609 2557694.513 2467488.679 1528502.997 1705473.753 1298448.798 2531839.083 3166268.068 2269382.091 1076207.455 2136173.884 728404.5201 657960.8364 601175.6876 957415.3465 848142.3257 982354.284 1236814.633 1225422.293 3546096.949 1785847.826 2306532.252 2021371.013 3208191.879 4563156.203 2276438.429 3350882.051 811220.8159 2525333.137 2606661.93 3470199.123 0 0 0 3217088.098 2103119.883 1184715.682 1128983.655 2378269.186 0 2079183.227 1653308.927 2793216.806 2691259.663 1949036.854 1274182.378 2298665.767 1435507.733 2339513.786 2133389.3 2822753.289 2913929.821 2047685.174 2333879.773 2084313.769 2217749.8 604653.7209 508338.3602 346042.5798 0 C13860 1-O-Octadec-9-enyl glycerol;Selachyl alcohol M+Na Unique NA 365.3024 122.8 4 365.3227_22.1 5194347.181 5897799.259 292673.4963 301250.1791 1819373.346 2013497.711 1493952.824 1135313.813 1615478.405 0 539857.4268 0 0 0 2420616.536 0 0 0 0 0 0 0 1843380.086 0 1596154.36 1566721.113 0 0 0 0 0 0 1012730.368 0 0 0 0 0 1757910.86 0 0 0 0 0 1463173.98 1116356.643 0 0 4769542.092 3769555.084 0 0 1411668.71 790624.9859 0 1107212.213 139999.5257 0 0 0 1132196.997 0 0 728916.7669 0 3320071.756 0 2724825.438 0 0 0 0 972251.6283 1468565.659 0 0 0 2519205.791 0 0 0 0 0 0 0 0 0 0 1820942.029 0 0 0 436363.5668 366250.3449 0 0 4991125.495 3655906.136 0 0 1137433.479 987622.4639 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1085732.959 1174509.181 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 732725.5214 528428.0962 6485521.671 3921413.615 3213494.66 3192086.183 0 0 949243.6523 989201.1407 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 849600.3797 918739.0437 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1027927.063 1215812.56 0 0 3318815.604 3606637.665 - - - - - 365.3227 22.1 4 365.3397_33.2 0 0 0 0 0 0 1341783.274 1208516.579 0 0 0 0 1193443.487 984925.0089 0 0 1456563.003 0 1316632.147 0 0 0 0 0 0 0 0 0 0 0 411823.1746 1324721.005 0 0 0 0 0 0 0 0 0 0 1196286.31 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 554721.5296 0 0 0 0 0 0 0 0 0 668627.8147 0 0 0 969394.5612 0 0 0 1034765.642 0 0 1500339.07 0 0 0 0 0 0 0 0 0 0 0 0 0 0 861730.4294 0 1098284.18 0 778154.3498 0 0 0 0 0 0 0 0 0 0 0 0 1511738.502 0 0 0 2341444.678 0 0 0 0 1123610.322 0 0 0 0 0 0 780576.8835 0 1038350.277 0 0 0 0 0 0 0 0 0 0 0 0 1053758.995 1279445.084 0 0 0 0 0 0 1046063.522 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 365.3397 33.2 4 365.6466_105.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2742937 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1333256.05 0 0 0 0 0 0 0 0 0 0 0 0 4923435.269 0 1643442.968 0 0 1347122.564 0 0 0 3995177.235 0 0 0 1129996.151 1155768.459 1425580.639 1395335.015 0 0 0 0 0 0 0 0 1669628.694 0 0 0 1330885.544 1990668.258 6256848.022 1675489.93 0 0 2098715.434 2489873.689 2215901.138 0 0 1952404.523 1166508.841 0 0 2263615.548 2138071.685 1579030.202 0 1810349.188 2637666.787 1833669.89 2301773.522 4498924.1 1589162.417 2033423.733 2434606.132 1666020.003 1240434.654 1344855.17 1751560.73 1929156.724 1923904.638 0 0 0 0 - - - - - 365.6466 105.3 4 365.8038_135 0 592478.3704 1050573.137 656625.1687 1242622.647 824925.1092 1022183.488 1068090.017 1169722.255 1645161.534 1677846.295 1700590.504 1193581.429 480945.4978 1570288.721 1191368.341 2370672.651 366087.1086 1699551.222 1713482.534 1636155.965 1171486.08 1443410.061 1045733.232 1094459.481 1750850.985 1588828.731 1099059.641 921581.5326 2057414.727 1372474.474 507169.8226 1120408.525 880281.6245 802839.682 1780220.845 1421860.427 1914590.224 1158658.428 1055142.838 1633908.495 2093315.285 1993947.592 1644456.604 1523939.16 1261584.692 0 0 0 0 0 0 0 0 1994437.686 954547.7361 1470538.266 905155.9716 1566518.287 1700340.318 0 1658430.739 2201956.664 771353.8888 0 1295497.315 0 1607231.193 1722279.644 1102642.262 834619.1759 1598060.188 0 440193.4783 1245346.773 1355682.003 1799707.709 379209.1434 1222143.144 1923248.425 776979.3944 1358018.665 1420572.857 2088717.21 1776186.848 1717458.408 2318762.538 696882.353 0 1822493.391 838470.7157 1347024.553 1560660.939 1849447.844 0 0 0 0 0 0 74203.643 0 2148055.498 1347347.478 2330444.29 1206735.758 1141161.326 1618162.533 1548810.254 1256660.19 1616832.351 682350.1596 2146039.857 1650705.55 1091301.319 0 1462018.294 2041540.332 1487755.028 1955288.167 0 246509.016 1218434.532 1462781.916 0 1873687.609 1519958.631 1823010.923 1439815.92 0 1678124.433 1164426.709 1802350.479 1275221.619 1902301.665 997124.6741 959743.6432 0 1593632.341 1654019.161 1447362.14 1799545.635 0 0 0 0 0 0 0 0 1635813.821 1027102.847 862225.3024 567254.9427 1759703.517 1396167.464 1299824.654 2500500.231 1070260.435 1812833.798 1890821.9 1063279.42 0 2194647.38 0 1687618.101 1977171.96 0 0 554468.0421 1149757.676 2117954.755 776196.1688 979728.3071 0 916218.5079 0 1185082.224 0 1240661.747 1943125.447 1211957.608 0 1014243.782 1285890.094 1533501.611 1362372.983 0 0 0 0 - - - - - 365.8038 135 4 365.8439_158.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 858491.7225 0 0 0 0 562783.5617 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1051219.24 1555125.005 0 646083.7174 953273.2264 853798.3454 1441175.452 779533.7251 1167853.753 879324.5762 1316495.345 1041519.209 1142233.109 858975.9752 0 1491625.556 715316.5766 711538.1532 0 1409975.763 656527.8828 1009228.575 1280172.473 1061066.241 1214475.709 744225.6388 797837.647 1010500.952 511283.5984 798272.578 1106133.209 916114.0084 693931.002 0 881644.1556 1041251.705 0 939987.3756 920570.9494 519934.3816 0 932890.0071 1059231.002 470112.7559 621569.7554 1340645.344 1132765.65 1147969.351 836095.9998 1266859.238 1264203.224 568524.609 773177.7001 1312534.378 1026539.777 983461.1077 840010.0116 0 1337349.523 702569.5906 0 1008898.576 1089189.228 1057747.039 699419.5436 1265317.956 205819.3822 1124129.524 854326.5042 1074071.601 989703.8231 853101.3455 972359.6191 957238.7441 1039221.161 1156579.807 0 1068132.017 0 0 0 928327.8881 1084594.251 1239231.28 1409162.763 568861.1217 1062071.903 798718.7385 1080087.328 968432.255 1234706.854 629195.0404 445523.3768 994016.9588 549830.7457 1322993.876 1601646.432 1785125.885 1696478.741 827930.3851 889195.04 1264599.493 1024801.314 904053.6709 1158697.094 701523.2309 826784.3502 679691.1227 0 710113.324 821841.4712 0 0 897269.3072 839520.0291 0 651324.5992 1039524.888 789766.0515 931725.9308 0 931812.5231 750098.2991 1293935.308 0 0 1297830.098 0 1024666.427 1063950.021 992036.2062 394085.61 979621.1392 933607.2378 766463.2296 840867.7173 822078.3715 803454.7542 1269285.476 1240191.136 1599555.677 581478.663 - - - - - 365.8439 158.6 4 365.9057_58.2 0 2124214.069 1737918.733 1950269.031 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3993623.509 3045023.236 682469.727 2210198.502 978909.7032 2931293.401 0 1456358.511 0 0 0 0 0 2116646.214 0 0 0 0 0 0 1998267.743 0 0 0 0 0 640134.1573 1604938.542 0 0 0 0 4539054.845 0 0 2352835.905 0 0 0 0 3825253.171 0 0 0 0 0 0 0 4140684.7 2136104.37 6994207.833 7851138.402 923313.7332 2552067.735 0 1300598.405 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 858830.4603 0 0 0 4581264.406 0 0 0 1135381.387 0 0 0 0 0 0 3052045.415 0 0 864841.8757 0 0 2295301.463 1909593.029 3359757.129 4411837.838 1668252.355 5601655.11 3177630.788 0 603463.0261 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1092905.7 0 0 0 0 450930.3018 0 0 0 0 0 0 0 0 0 0 0 0 1427446.436 0 4990217.78 1350423.362 3250341.188 0 - - - - - 365.9057 58.2 4 365.919_80 0 0 0 0 0 1363358.411 249095.7969 536240.8967 0 0 679843.9017 0 0 0 526048.7255 0 0 308034.8301 0 577993.1927 394804.5505 197126.9657 0 441757.8714 462690.4047 0 956871.3145 0 555250.4117 0 708534.1172 550078.9716 554061.2728 998274.8567 1103758.765 0 0 0 0 0 826055.2504 1000711.956 635496.8362 1103331.873 469864.9164 282924.0391 0 0 0 0 0 0 312856.8211 372014.1707 543405.9193 516040.6361 363672.0402 459209.9111 323245.01 677239.2082 533832.0648 577612.6805 1068947.404 815128.1277 670960.4355 369157.867 525511.6372 611873.6993 536282.6167 483208.7128 651586.8895 285026.0242 381129.1168 333911.2489 449897.4362 797448.3593 762727.6458 430761.9941 622334.7033 475075.1198 283602.7477 439214.5269 551505.8569 496810.5186 402621.6936 0 710334.3984 605269.8534 345369.4901 522731.9231 588320.1237 661670.2927 249322.2277 384379.0627 0 0 0 0 0 0 293718.001 242949.2269 1227077.777 384113.1795 0 730932.8464 0 550659.5457 558598.7488 0 334062.3999 334135.5987 718910.6554 446814.4401 406854.6939 378070.3287 578239.0008 268437.8505 798850.2416 604049.484 288858.5313 716300.9734 312420.3032 582782.352 515932.4398 687280.6854 262947.5791 288885.2632 0 0 1847563.846 616923.1496 860254.7346 541780.9577 265901.3673 625464.8078 274945.0116 425714.876 718900.6085 871374.4987 0 463120.1982 0 0 0 0 0 0 180601.5138 252941.6985 403106.5252 917558.2475 218137.5332 363426.9676 698665.8083 510169.475 0 0 519558.5873 754346.4077 896367.2257 0 0 0 0 767022.8107 388234.871 274480.5067 647488.714 0 0 0 0 0 0 428970.2368 563521.3907 631158.2408 1229497.961 0 0 929428.1502 621027.5888 674059.4901 598379.5036 221472.7063 317918.8375 0 0 0 0 C14365;C14366;C14573;C18116;C18117;C18118;C18119 23345-Pentachlorobiphenyl;PCB 106;23456-Pentachlorobiphenyl;PCB 116;33445-Pentachlorobiphenyl;PCB 126;23434-Pentachlorobiphenyl;PCB 105;23445-Pentachlorobiphenyl;PCB 114;23445-Pentachlorobiphenyl;PCB 118;23445-Pentachlorobiphenyl;PCB 123 M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H Multiple NA;NA;NA;NA;NA;NA;NA 365.919 80 4;4;4;4;4;4;4 365.9484_97.7 0 0 0 0 1219844.741 1707178.408 3535909.132 3420332.425 2327807.236 2825157.43 2912053.246 2241201.517 1311062.509 4006764.569 3698959.557 2464913.586 2812474.646 3619575.081 3538362.595 3566941.164 2693349.02 2413648.357 2425676.733 3320159.292 1434612.127 1146882.051 2897449.689 2715527.446 2883285.214 2851541.993 2902257.105 3566189.495 2050672.477 3500884.039 2639550.495 1549295.209 2049198.094 3063610.795 3461837.774 2882457.086 3401287.167 2064837.795 3275543.543 3046093.048 1178240.724 1448409.482 0 0 0 0 0 0 3619331.33 3985116.518 3627536.718 3896529.816 3396505.412 3385899.446 3531210.772 2580788.883 3408267.205 3313349.321 3566617.737 2225590.214 2874279.013 2504217.719 2609569.762 2952744.963 2098632.027 2163970.789 3111009.403 2995290.413 3533497.127 3607724.541 2713749.741 3219995.069 3271645.535 2895848.531 2982419.994 2590888.868 2466316.721 2943811.755 2480160.588 2072541.154 3327818.867 339283.5706 2613553.418 3399435.193 3528075.956 2751935.071 3345151.36 3131054.558 1773625.698 1577123.442 0 0 0 0 0 5249702.402 3020482.718 3047208.018 2569321.484 2764917.623 1125032.559 3475877.504 2414692.962 3679612.71 3809723.978 602129.6882 1871484.622 3071865.805 2687713.917 3054288.888 2958860.21 3317210.954 3151069.049 3251134.929 2997838.599 2876067.65 2985963.573 3023026.439 2722577.138 2664079.958 2033575.133 4370218.622 2877219.408 3206045.652 2557477.773 1285512.671 3032106.083 2520133.078 2701780.95 3116459.78 1831434.288 3542375.127 3479747.504 3224103.741 3602433.826 3414916.417 1623582.768 1683575.019 121383.4257 0 0 0 0 0 2981747.069 2813178.361 3431138.532 2613467.394 2839040.97 2813879.217 2873690.089 2948644.866 2884455.581 1484637.934 2358995.135 2135293.735 3656375.879 4021995.077 2137218.829 2144337.742 1667222.143 2013988.258 3568318.133 2756892.741 2775062.071 3271301.48 3124778.427 2318966.981 2689806.457 4109336.801 2251623.523 3317256.899 2711031.544 2622134.514 4578304.63 2660300.173 1585042.615 2736886.408 3163506.837 2848926.198 3532577.072 2106301.799 2298976.781 3053350.517 115340.5848 0 0 - - - - - 365.9484 97.7 4 366.0415_68.8 660992.3496 0 901085.4485 1935564.008 0 0 346039.1732 0 1342211.143 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 414515.7139 385353.0059 960100.3587 998554.018 785124.1765 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1741880.85 1071544.923 1776243.643 1617490.486 1098197.211 1116405.534 0 0 0 0 0 0 0 0 0 787704.4128 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 107299.8131 0 0 0 0 0 0 0 857214.7428 1190454.666 2322340.304 1816568.832 413683.0789 448681.1272 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 498199.8513 578281.103 1147180.995 0 C10961;C11065;C17722;C18826 Triasulfuron;Nitrofen;Narcobarbital;Dithiopyr M+H-2H2O;M+2ACN+H;M+ACN+Na;M+H-2H2O Multiple NA;InChIKey=XITQUSLLOSKDTB-UHFFFAOYSA-N;NA;NA 366.0415 68.8 4;4;4;4 366.0573_43.2 0 0 0 0 346725.512 1003814.253 0 0 99705309.89 442116.2096 0 1733135.206 5300621.513 0 0 0 0 0 0 3547727.687 535223.3582 2882350.734 0 0 0 568661.2869 21633020.66 0 0 0 0 0 5833294.462 0 0 0 0 2249623.032 1030774.601 0 0 9830061.918 0 0 746316.183 475098.2967 1403867.133 1881899.88 0 0 9939783.172 8460329.841 0 0 1406888.054 0 17771509.73 0 0 0 0 0 0 0 0 0 0 15321088.85 60456944.51 0 0 0 0 0 0 0 0 3310337.249 0 0 0 1153664.907 0 15101077.37 0 9571851.021 3595878.955 13888759.26 0 3813184.445 3850477.313 0 2753177.751 3025139.16 2854278.316 3169323.733 15523853.54 2856241.533 2756670.104 2564268.303 1826130.182 1840300.194 4884905.374 3529203.525 1734260.134 0 3234928.479 0 1655582.753 97842612.95 16251014.3 0 0 0 2317152.609 2475540.983 0 2106399.781 3594618.479 2248505.235 1781844.131 1844745.432 2095799.083 2259372.627 4565502.439 4439638.278 1794898.424 5131293.482 0 0 5088361.005 2716384.803 1999710.892 0 0 0 2320091.525 2087794.232 0 0 2458749.018 2450966.764 2783669.079 2936046.627 2836184.517 0 1305150.671 1560754.723 0 0 0 0 0 0 0 0 0 0 0 0 0 2364685.578 0 0 0 8210296.576 24317886.66 0 0 4858952.308 0 7439900.695 0 1895639.547 5785808.898 11625177.91 24208941.34 0 35663740.95 0 15472542.54 0 0 79422109.01 5410611.01 0 0 2181417.617 1401092.873 0 18659656.19 C00389;C01269;C02806;C03662;C08577;C10068;C10072;C10078;C10079;C10105;C10177;C10192;C15031 Quercetin;33457-Pentahydroxyflavone;35734-Pentahydroxyflavone;5-O-(1-Carboxyvinyl)-3-phosphoshikimate;O5-(1-Carboxyvinyl)-3-phosphoshikimate;8-Hydroxykaempferol;2-Hydroxypseudobaptigenin;Bracteatin;6-Hydroxykaempferol;6-Hydroxyluteolin;56734-Pentahydroxyflavone;Hypolaetin;8-Hydroxyluteolin;Isoetin;57245-Pentahydroxyflavone;Morin;35724-Pentahydroxyflavone;CINatural Yellow 8;Robinetin;5-Deoxymyricetin;Tricetin;57345-Pentahydroxyflavone;2-(4-Hydroxyphenyl)-5678-tetrahydroxy-4H-1-benzopyran-4-one;56784-Pentahydroxyflavone;Nortangeretin M+ACN+Na;M+ACN+H;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple InChIKey=REFJWTPEDVJJIY-UHFFFAOYSA-N;NA;NA;NA;NA;NA;InChIKey=VYAKIUWQLHRZGK-UHFFFAOYSA-N;NA;NA;InChIKey=YXOLAZRVSSWPPT-UHFFFAOYSA-N;NA;InChIKey=ARSRJFRKVXALTF-UHFFFAOYSA-N;NA 366.0573 43.2 4;4;4;4;4;4;4;4;4;4;4;4;4 366.064_110.1 0 0 0 0 929359.6096 1220523.175 0 0 0 1677409.493 829474.251 0 0 2288803.382 0 1301356.519 0 0 2341606.594 0 0 954563.4079 744697.748 0 1497524.926 2586499.254 0 725218.7116 1243194.706 0 0 787439.7178 0 0 1338248.592 0 1526387.06 0 0 0 1544781.124 1250496.589 1133059.266 1427456.137 2655251.286 2776627.219 0 0 0 0 0 0 0 522471.0503 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 523050.6848 0 0 1361850.087 0 0 0 0 0 0 0 0 0 0 0 0 754844.6102 1141070.814 0 1225234.783 2118606.057 2184132.7 0 0 0 0 0 0 211634.261 281572.5472 0 0 1706669.379 1002276.965 0 992254.7512 0 0 0 0 1891014.715 1329238.391 0 459158.6099 0 0 0 0 283852.3317 372939.4385 1004512.768 1500233.638 1316853.823 1555478.32 996165.7983 1130106.093 3781625.946 2000536.898 2836738.364 923142.1581 1245871.18 840877.808 2676584.178 933133.4604 1113974.787 896658.5683 1846069.207 1874479.276 1944136.245 2555674.483 0 0 0 0 0 0 219722.9211 261541.6824 1070546.549 618185.973 0 0 999945.9653 1697162.827 1105436.861 1117481.069 0 1438484.048 2079182.961 3468443.737 1850731.869 1268662.515 0 1188241.449 0 285033.3119 171617.916 1534824.128 2747784.89 728636.4528 0 1233697.057 2520340.563 3770368.132 1880704.245 1012935.071 2925137.088 1245013.352 1933571.163 1819420.611 742154.7439 683499.3817 1387040.362 920096.4855 1156789.709 0 0 0 0 C00144;C06193;C18239;C19968 GMP;Guanosine 5-phosphate;Guanosine monophosphate;Guanosine 5-monophosphate;Guanylic acid;Guanosine 3-phosphate;3-GMP;3-Guanylic acid;Guo-3-P;Gp;Precursor Z;Cyclic pyranopterin monophosphate;Cyclic pyranopterin phosphate;cPMP;8-Oxo-dGMP;2-Deoxy-78-dihydro-8-oxo-5-guanylate;8-Hydroxydeoxyguanosine 5-monophosphate M_[+3];M_[+3];M_[+3];M_[+3] Multiple InChIKey=RQFCJASXJCIDSX-UUOKFMHZSA-N;NA;InChIKey=CZAKJJUNKNPTTO-AJFJRRQVSA-N;NA 366.064 110.1 2;2;2;2 366.0753_70.3 2382462.376 3193858.703 2555631.718 2587690.569 2343025.404 2048203.267 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1905588.234 1916795.906 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1660946.501 2480104.418 3163916.84 3272567.295 3483785.079 1833402.726 3150650.456 1178446.042 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 711291.3353 625671.6271 3273298.397 3519491.614 1549485.482 1810297.402 2086664.09 2223697.634 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 434041.7476 311393.2699 3313488.675 1243417.715 1919404.314 1600681.764 1246662.618 1313418.427 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 810472.6183 838624.6774 1272303.971 1230315.643 1778323.806 4879301.629 C04628 Coenzyme B;N-(7-Mercaptoheptanoyl)threonine 3-O-phosphate;N-(7-Mercaptoheptanoyl)threonine O3-phosphate;HTP M+Na Unique NA 366.0753 70.3 2 366.1081_85 0 0 0 1823677.848 0 0 0 0 51670295.94 297704.8586 0 22390565.83 1130328.038 0 0 0 0 0 0 1718255.002 0 0 0 4803766.82 0 0 6876679.893 151096.2397 0 11298139.33 0 0 1228390.443 4009536.458 0 157302510.8 212013.9704 0 0 2190593.217 0 0 0 0 0 1121965.735 0 0 0 5673736.762 2773225.332 17762595.29 0 0 13081808.5 0 5220248.836 0 0 17240030.37 0 0 4248093.149 0 0 0 3029888.29 7123813.833 13358772.8 7782956.014 50969850.7 5552412.208 0 0 11255474.05 10826619.58 904998.8478 0 0 3017062.813 904998.8478 1664296.264 0 11243677.71 0 1849427.813 1482539.533 4702841.292 2780019.632 3062473.354 0 5776037.667 2187418.476 2369458.707 3682304.135 9441112.628 247973.2099 1711518.978 1930133.599 2070496.183 1488321.006 1487141.282 2090256.024 9817904.499 3019462.359 1704639.953 2209939.016 1467625.616 2256728.559 154746074.1 1525306.885 1523754.755 1704264.134 1775033.533 1955313.461 1670050.187 1536929.77 2116964.125 2013192.488 2012144.213 1475357.499 1646397.979 1797547.168 1637496.708 1994420.464 8027519.72 1468498.756 3646654.665 5277181.866 3702340.213 2177672.033 1976501.102 5334401.699 1619060.132 3412450.681 1663627.332 2097100.53 1614349.622 1854869.391 1652680.219 1731274.724 1725005.551 1828834.331 2132214.92 1917625.092 0 0 0 0 0 0 0 7716841.987 0 2502205.718 910953.3183 14357290.71 39691158.18 11268100.43 1830501.415 0 0 0 0 29984684.98 2295540.362 0 0 0 0 0 0 60906143.35 0 3626043.81 0 0 3287246.895 0 0 12733077.79 0 1165622.31 68127786.34 8614712.21 0 0 0 0 0 0 C10636 Justicidin B M_[+2] Unique NA 366.1081 85 2 366.1375_89.9 1995802.533 912752.3623 721233.1283 823748.5437 621677.664 925179.1848 671964.8931 851839.0742 570492.4702 1124066.701 938865.1605 1067060.017 1244419.172 1177330.629 1110235.18 1312500.466 1221576.063 1166388.961 1143305.003 621035.0521 1358557.023 1060298.089 1291450.006 1331555.238 769792.2804 818273.0484 867762.6239 1070572.974 743358.8668 1184833.062 1024789.552 1280662.69 1097384.323 861992.2385 864501.5671 22084313.94 540017.2661 1190831.694 506298.0977 1129650.795 675592.836 1007666.069 676340.9385 734325.1801 703747.2478 591482.6745 1025842.386 982466.429 889268.1954 0 2027037.81 3127989.609 4927881.486 0 4332864.846 3604239.98 3146173.127 4645209.874 2006048.08 3058265.566 3239612.635 3163774.059 2647153.776 0 3604591.631 2597089.837 3771088.87 4174026.081 0 2017443.505 2978238.666 3185225.659 0 3612226.487 3525224.296 3175631.354 2768504.945 2975157.782 1906103.899 3412218.284 0 2573984.076 1603463.396 2896500.747 2022075.329 0 0 2202120.763 3337746.074 2775653.437 3113994.415 2883762.575 4441231.161 2992725.473 2075668.027 0 0 0 0 0 4638975.547 3669655.818 0 3382500.251 0 2736202.084 0 1862972.681 0 9701816.978 4297547.219 3719970.552 3033044.487 2207224.252 2560935.865 3391259.729 2788913.91 2964574.802 3724546.82 3431099.894 3285815.897 3507938.419 2322696.325 1879377.835 4682905.298 3916394.948 2185887.705 2072807.883 0 601118.8581 2222609.229 2716386.117 0 2933094.599 681460.2053 2971833.877 3046720.022 2576451.592 0 2024967.723 3099659.452 2768660.495 0 0 2317076.474 0 847130.1954 218946.2921 2522194.045 2773567.947 2398559.291 1918615.04 1477321.523 0 2828498.258 1850295.155 2316361.009 5437253.511 4252028.74 3511513.727 2738836.382 0 5324315.205 5544844.818 0 1300684.762 0 3419770.214 2799877.285 0 0 0 1047510.128 1552387.408 0 1245303.041 0 1609518.342 0 2536891.848 9864913.473 0 2223474.251 4039385.305 0 1694601.721 1491369.198 699364.646 471877.4349 0 17789376.19 C04333;C04420;C08562;C09324;C09462;C09619;C10609;C11179;C13799;C18425;C19267 Bis-D-fructose 21:21-dianhydride;Difructose anhydride I;Di-D-fructose 12; 21 dianhydride;D-Fructofuranose 12:23-dianhydride;Musca-aurin-VII;Muscaaurin VII;()-Adlumine;(-)-alpha-Hydrastine;Rhoeadine;Phyllospadine;Pyronine Y;Pyronine;()-Hydrastine;()-beta-Hydrastine;Cumyluron;Levofuraltadone;5-(Morpholinomethyl)-3-(5-nitrofurfurylidene)amino-2- oxazolidinone M+ACN+H;M+ACN+H;M+NH4;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+ACN+Na;M+H-H2O;M+ACN+Na;M+ACN+H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 366.1375 89.9 4;4;4;4;4;4;4;4;4;4;4 366.139_205.4 1046306.368 1263470.94 907977.9258 419341.5983 1348621.868 1284029.727 746116.3217 1294208.987 1451877.538 1202239.991 624060.1562 1285790.617 1366237.434 1727873.162 970588.8802 1233673.419 1089635.068 886799.0441 1317906.444 1250106.281 930834.0654 1300357.263 1185429.583 1567633.37 2056328.295 1688335.491 1180351.265 947566.591 1446370.31 2194182.024 2707056.908 1840510.351 2781372.879 0 1876618.219 2205770.588 1830854.76 1760156.066 1962754.918 1870392.245 1481959.888 1654845.962 2081450.263 2870253.828 1775542.891 2050296.101 1599351.255 1009997.117 1020707.832 1612349.5 1521180.77 1285410.491 1935633.159 1298184.909 1716600.749 1127609.767 1635511.16 898294.9828 1533254.847 2024947.59 621071.6606 1561707.884 782699.2637 1747488.111 1673056.438 1799228.406 1461830.21 1399821.768 2573156.199 1662457.427 1581491.404 1662982.175 1347168.144 1380629.656 2211278.783 1848166.929 1168257.6 1523817.923 1687846.115 1050375.509 1496387.962 1416384.044 1541293.731 2174749.468 1444136.942 1787435.197 1714801.73 2175659.952 2590963.887 1742048.781 1788738.328 1800558.363 1806480.168 1110093.108 961835.8024 1236864.208 899958.6487 1251063.807 1488920.017 1268943.058 1795102.523 1224470.42 1488206.663 2417125.433 1570216.56 2028958.342 1312724.039 1037721.238 1446829.851 709002.8672 902504.4629 1656965.657 812310.0945 673024.8042 1081589.146 1238541.649 1774232.742 2013585.084 1631066.82 1888085.508 2046215.651 1995101.536 942962.8251 1774767.612 2140533.353 1431785.211 2175911.747 1275409.523 1498045.502 1468124 1750898.622 2682195.96 961466.3331 2176063.617 1052792.637 1646462.352 1963057.042 1435299.329 1512976.457 1877481.246 1780199.338 1640408.105 1497936.445 1334188.86 1363103.394 1400081.257 1421162.718 1951706.623 1597676.913 2641836.604 2067296.261 2451519.755 2527416.191 1805926.864 1434585.299 2353545.116 1543726.493 1919098.679 2144722.764 2160735.955 1510404.804 922360.6761 1611168.487 1247715.679 570105.2575 1833250.094 778403.7483 2313846.419 1892215.97 1458950.664 902239.3224 1017390.272 2053078.425 1261598.927 884889.3065 985661.5372 1133436 1208349.127 1596670.708 1417670.918 884585.247 1581423.16 1055334.216 1028892.637 610612.6433 1709608.068 1182275.105 1516694.196 1120524.459 1151940.282 549724.7205 C17951 N-Acetylbialaphos;N-Acetylphosphinothricin tripeptide M+H Unique NA 366.139 205.4 3 366.1391_11 640305.3533 957315.4465 545483.6602 442435.6325 478550.7003 585847.1663 645082.936 626227.626 613665.9359 581254.8796 622851.4643 682666.0456 600564.8337 499530.707 674054.0754 691530.8876 708939.4077 693133.1257 734020.7619 653059.7417 725873.9422 724030.0551 626460.9176 660419.7693 587591.4806 626972.3921 638104.2458 606250.2717 691890.9733 498860.919 570057.5992 495328.5928 596914.7872 734211.0724 257657.9402 400699.5981 731301.7327 610753.9696 480023.7565 616110.1251 520303.4495 551866.5852 543855.3947 608533.0432 570761.0557 617685.1419 550453.4637 398267.3481 350103.975 532528.9113 582131.6354 382649.8471 540952.2614 593713.1491 606146.3203 585977.5243 586981.2634 577818.4409 398481.3526 495707.7638 736233.04 659491.0438 599203.4953 906255.6191 508772.9627 349394.9162 487471.652 475937.9353 634290.1217 560155.2399 587533.4977 513778.2276 643797.7944 591432.3189 618269.7979 734968.1945 621608.8796 588520.646 722730.5569 688280.3035 593747.9107 707204.0048 591247.8458 649125.7884 677398.3654 695821.5798 535915.3951 612984.4657 635454.2378 519944.8435 618374.8725 612446.4521 585101.7708 522711.15 621851.4203 460729.7672 609742.9533 520683.0848 480706.3472 432223.7625 586304.6824 602026.5645 427078.9523 641360.1461 666690.4284 644357.603 481764.2732 605709.1793 646937.6647 770150.3794 688701.2384 594237.8144 456808.0714 683047.1536 784499.5391 573511.5663 373637.5037 605363.9752 495161.1683 312854.8892 637744.9095 693467.5929 622388.3575 603340.8778 617537.5614 616162.8702 652604.8751 465388.7346 784569.98 624573.3377 724311.9532 588516.7889 747729.3934 592753.3054 691592.8151 699944.6548 701577.0459 646572.7721 571423.2783 679820.4357 627206.7771 607608.0208 488213.7712 497009.2573 495136.6671 601749.1086 614490.9973 547813.2265 678193.0168 670207.4071 708163.4737 592675.3335 487050.6209 747056.105 733337.7979 695457.5317 753941.0463 692609.547 554915.4101 635778.7934 805384.1116 803105.4113 603605.4366 643664.7687 660506.1298 687824.3546 600862.166 705186.941 745396.7017 594191.3412 193205.7344 493959.0056 542627.1516 337602.3447 540353.14 508597.8575 429419.6653 558530.776 646402.1785 400520.5726 397104.0851 453963.7522 583276.4763 637869.5556 536574.4517 657390.8902 667960.3554 512133.9065 526705.9447 529572.2933 169347.3674 C17951 N-Acetylbialaphos;N-Acetylphosphinothricin tripeptide M+H Unique NA 366.1391 11 3 366.1486_102.5 0 0 0 0 1404657.199 1364620.51 0 957983.4577 0 290431.8709 0 793713.1706 0 418430.1138 0 0 1226736.173 0 376090.7564 0 0 0 0 0 1259195.169 1329058.596 0 738229.4006 0 0 309637.8647 0 426487.7021 0 0 0 0 0 0 0 0 436049.3013 0 0 1210950.268 1372885.405 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 437851.7555 704772.6256 0 0 0 0 0 0 0 0 246056.3683 0 0 0 0 0 0 0 252582.5318 0 1745012.383 278032.173 0 0 0 0 149067.9447 0 0 0 535043.4035 0 1095973.598 1317022.337 0 654557.1803 2049128.962 0 1717839.079 370646.8411 1142446.856 0 1804668.553 39931.74372 0 286309.7836 1183841.508 1275384.921 2668057.304 2733336.652 0 0 0 0 0 0 0 0 773406.939 0 0 0 576084.28 1050072.274 0 658445.2352 0 372142.6627 2134019.775 2140314.589 1376221.889 1124672.192 920895.4239 1649358.24 259125.5729 0 0 1761187.053 1604769.45 694605.766 0 1042483.786 2440751.271 2157049.932 2351213.446 72764.87708 1202942.465 1995574.01 2054213.098 1036398.378 262809.56 389405.1198 1948273.918 2039356.479 1510547.687 0 0 0 0 C00387;C06806;C08432;C13778;C13820 Guanosine;Acetohexamide;Isoguanosine;Crotonoside;HMR1556;Chromanol 293B M+2ACN+H;M+ACN+H;M+2ACN+H;M+ACN+H;M+ACN+H Multiple InChIKey=NYHBQMYGNKIUIF-UUOKFMHZSA-N;InChIKey=VGZSUPCWNCWDAN-UHFFFAOYSA-N;NA;NA;NA 366.1486 102.5 4;4;4;4;4 366.185_95.6 633914.6942 1061195.15 0 0 1675303.564 1757724.076 481561.8138 316558.4244 0 522837.4478 760713.8328 0 441402.3876 1194718.982 509297.7039 709457.7068 234924.7627 0 250323.311 611446.9841 866057.3885 1510609.641 463361.5671 457798.8772 1511521.543 1469780.09 421073.035 566069.645 788963.9588 314190.781 498967.0382 641133.2696 97131.61724 198216.6529 741373.6325 0 516031.032 688848.1844 207298.0417 721478.4891 773857.6075 768288.7498 871917.0554 666359.6582 1497443.354 1284515.501 183583.9844 0 340166.5506 503387.3663 1000748.428 868473.1972 1080581.722 1171235.254 287557.5956 259579.3028 333991.2765 392600.5254 523332.2485 349669.0471 312158.8888 765052.9296 1755859.158 550870.4635 579119.3245 228197.8746 0 302800.5156 0 338056.5198 0 306346.5268 682404.4324 658792.5674 568515.6406 837629.4206 379966.4602 172659.2136 444262.6191 515904.6915 279045.7746 573220.3408 1164319.462 616479.8862 1036911.969 397924.7695 619938.2802 220475.605 786908.4662 1547511.207 344662.1668 322440.7285 1514592.991 1362842.826 1427286.341 1535433.96 580590.3989 502866.4268 674048.5768 665935.9857 396303.6037 441428.1939 668891.0529 0 549516.0894 424715.2602 442470.2164 615479.3886 1309373.399 0 321776.3561 0 1578870.652 713890.9626 0 351578.6529 0 444343.036 371078.0913 628898.5629 396785.9571 353439.6313 0 491576.9208 0 1097585.804 796785.7347 876987.3383 788991.1137 0 1566257.373 377234.4523 1198140.281 383366.0862 1232980.123 464609.364 452312.3142 612288.1946 1465870.066 767711.8436 1095046.919 1403487.326 543952.4832 590645.6794 330440.6062 332839.6335 424835.0899 346110.6336 359786.7184 359914.1547 675561.4138 262667.5091 383176.7035 290422.8656 588667.2057 1153630.313 809870.6045 0 0 0 1519481.241 1232613.709 1662863.083 546702.0232 1175869.033 0 587924.008 374263.754 335276.1073 1068082.32 481310.116 273188.8675 0 715418.8812 812262.34 1148428.2 522247.6738 0 1667252.721 617349.8647 676959.5528 582909.5249 710969.4561 690511.9973 1324252.072 908688.2415 985665.1936 397437.3685 380624.4526 280270.1235 1496226.013 C17582 2-N-Acetylparomamine M+H Unique NA 366.185 95.6 3 366.2484_10.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1602481.373 0 0 1346130.693 0 0 669423.7522 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2538902.369 0 0 0 0 0 0 0 911101.8841 836211.842 863520.4477 0 794523.1801 840045.872 888150.8527 0 836184.3513 867721.6306 0 820828.0715 0 0 0 0 0 0 0 0 0 0 946561.1636 0 0 737492.9001 0 0 830262.8642 744906.2134 0 0 807079.0786 223895.006 379681.1054 0 311518.4953 317755.0243 262934.7266 0 2920424.443 266080.1911 322324.6231 0 0 0 0 0 0 0 310084.0536 0 0 0 0 0 225580.833 968664.0294 0 281366.0146 0 0 282494.6711 0 0 0 0 0 0 0 2273380.7 0 339327.7683 0 0 0 202385.8241 336620.3668 280416.019 0 292269.4897 392443.3944 0 0 171823.3091 166732.21 165804.0454 160211.2221 0 0 0 0 0 0 0 0 0 0 12110873.11 11179906.05 0 0 0 164658.7579 172573.3775 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165788.5186 152557.452 0 0 0 0 C15941;C16271 (3R2S)-Myxol 2-alpha-L-fucoside;Rhodopinal glucoside M+2H;M+2H Multiple NA;NA 366.2484 10.4 4;4 366.3212_14.1 1895367.809 2138666.537 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1021895.003 0 0 780159.2722 5155605.054 1850912.891 318969.7923 0 0 0 0 0 0 0 0 0 0 0 324869.62 0 0 0 0 0 0 550834.7124 246988.5491 306325.2314 284045.4811 0 0 0 0 0 305398.8988 0 0 290651.9498 0 0 0 525081.8196 0 305517.4113 300529.4045 0 0 0 861213.3749 2749372.274 302790.4139 279910.149 251110.5664 1080913.253 840295.1412 1396898.555 327598.1817 317404.179 0 0 0 302825.4971 0 0 302207.3379 296405.0671 0 0 0 327874.3805 305722.439 0 0 0 0 0 284673.0052 0 0 0 0 0 0 0 345936.5217 331082.9753 0 0 0 0 0 332613.2194 348825.4578 0 0 0 5695658.991 4362991.373 845099.7417 681422.7307 321180.4801 581930.7195 385230.2017 380955.6677 0 363923.8216 356224.1972 0 0 0 0 0 0 0 0 377801.4001 0 0 0 0 0 445475.748 395916.2037 0 0 0 0 0 533023.4147 0 0 0 0 0 1325079.212 0 0 0 0 376140.1547 356306.6433 6401942.966 3860366.398 997340.6751 0 - - - - - 366.3212 14.1 4 366.3728_26 0 0 0 0 9085705.672 8664568.684 0 0 0 0 420936.7425 0 781309.9393 0 0 940683.0292 0 0 0 0 0 0 0 0 8272586.923 8826375.882 0 0 0 0 0 0 0 0 2562717.853 0 332356.9677 50374383.55 1226112.096 0 0 22565436.93 1199049.874 14862200.58 8513802.434 9330033.886 0 0 0 0 10299197.52 7771122.371 4083576.73 4703253.869 60835460.57 5339159.168 1328337.347 0 0 0 0 0 1645140.49 1270699.644 0 0 2432019.764 3758395.528 0 0 0 7060978.771 4670623.745 4471325.175 0 4655580.289 4346798.05 23987742.4 1981332.186 3123651.742 0 1844300.453 0 0 0 0 1527652.016 6575519.488 17392976.6 0 2488254.758 7511517.92 4362668.234 4208570.971 4573880.969 3294447.281 0 6263145.959 23680906.03 29457991.03 2235806.837 2639389.069 0 0 0 2015027.875 0 0 0 0 0 1659452.194 680828.5204 1180715.138 11157985.39 0 0 0 0 3193454.028 2628593.148 2754326.697 9939816.697 3252905.633 2235773.714 0 0 0 0 0 0 4838423.359 0 6953811.503 0 0 4730718.733 0 3249069.292 9509390.463 2531609.106 2098868.209 16417879.97 15103209.13 6688546.045 0 0 0 0 0 0 0 0 14281610.3 0 0 0 28859857.52 0 0 0 0 5107137.311 26783544.06 0 2392424.064 0 0 0 0 0 0 0 0 14112066.32 0 0 5612861.633 3844949.618 0 6591991.838 0 0 2174434.655 12084751.72 0 0 0 0 0 10965309.61 - - - - - 366.3728 26 4 366.6945_58.6 0 2216043.866 1904875.29 2093227.62 4227012.735 0 0 0 0 0 0 0 798437.9681 4517217.456 3928361.371 5541620.983 0 1511941.038 0 0 0 1611032.236 0 0 0 9146271.965 0 0 0 7318455.413 0 0 0 0 7193222.13 13396322.18 0 0 0 0 8025726.636 11177423.9 1761870.635 1813236.396 5619314.207 0 2136078.871 1960601.207 2606125.285 6441027.084 4834743.822 4671441.773 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10469860.75 2494868.061 0 0 4239901.766 0 8017128.336 1251714.445 0 0 0 0 2186513.027 4024751.807 4042031.571 6278216.996 6689791.637 5638386.739 5941288.743 0 0 0 0 0 0 0 6591043.039 1304714.054 0 0 0 1609592.685 0 0 0 0 3290148.137 0 0 0 0 0 6613769.067 2590494.583 0 0 7736831.844 5523481.321 4540407.181 1911680.799 0 4317338.994 0 2183534.899 0 0 0 3245728.037 0 1957013.858 7896840.749 5730730.592 5030674.864 6923459.185 6072352.687 5711796.534 5475680.244 0 0 0 0 0 0 0 0 0 0 0 2490522.612 2914124.515 9731710.246 0 0 0 0 0 0 0 0 0 2956343.933 0 0 2319208.012 664136.9069 0 0 6638333.694 0 0 0 7202522.946 0 0 0 0 4897356.158 4778523.695 6700679.629 0 - - - - - 366.6945 58.6 4 366.7761_52.3 0 6129794.491 1656333.201 1522845.231 0 854218.531 1408511.789 843596.6486 1199130.307 2290570.855 3552387.018 1688830.819 5210726.614 3982383.813 1616354.728 3018719.3 1908523.875 4083441.995 3499458.382 7168511.084 1904015.969 3209125.536 553866.3401 11303772.33 0 1724641.574 1874731.39 5717004.021 5711698.16 3268238.965 6432934.971 4610825.866 1383648.014 2850783.12 2263800.114 0 0 2626942.516 2046852.02 2866003.296 2508951.713 5096842.722 1466642.601 2620767.434 6032312.694 0 0 1680910.423 4041149.584 7514921.129 2522808.975 2468926.773 2145020.197 2494255.156 1660578.116 2252406.615 1683548.781 3597227.111 1884484.281 0 4479536.849 4142542.505 6937170.835 3687714.839 0 3207788.461 5857208.165 2318342.269 4625610.679 2752381.707 3303166.219 9604122.479 2150207.77 1107195.703 1609158.984 4938658.545 2774224.817 6267215.2 3919629.52 8427076.322 3076404.375 2928612.476 0 6499403.885 2933165.657 0 2313562.389 1255239.897 858062.3935 3103938.048 3755049.538 3233040.744 3258000.969 2271887.209 2591422.741 0 5881545.424 4787067.326 850060.3697 1857395.582 1532785.186 1373937.109 1763575.661 2489256.328 1721439.733 1879062.202 1220487.302 1514512.597 2067281.123 470814.8136 3744541.85 4305714.761 2943364.849 4575476.626 1833972.969 1192422.019 1414762.54 1731095.883 2731999.529 4937901.404 1351160.531 1276404.334 7294368.874 3025928.091 2838907.469 10548320.35 8096610.098 5427449.917 4056767.019 0 1859983.178 922063.6366 2376595.431 3519277.142 611433.4034 4233917.791 1230525.941 7311333.599 2966568.497 881342.012 1249709.1 2643530.335 534074.4741 1491710.356 4150863.648 4114162.341 2593520.387 748138.2227 2255062.274 1951152.599 5034346.461 1931011.138 2462289.035 2530000.569 1763410.01 1396423.708 1912619.948 2672061.891 1466738.008 3042748.741 5380218.263 2006319.573 0 0 0 4032522.105 4081386.363 1155604.755 1155766.678 1989929.186 3604643.639 1549273.021 1350479.766 1905104.307 13246684.46 0 3466160.822 1412011.526 0 4151701.863 2706900.592 3431374.896 7738079.627 1833109.302 2448832.608 2004012.166 6182676.935 1164903.951 1651781.276 3600227.631 1671474.149 C19212 Bromochloroacetic acid 2M+Na Unique NA 366.7761 52.3 4 366.7842_56.8 0 2758195.32 5794665.815 2544707.682 1204343.648 2166077.104 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1781170.089 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7781233.206 4652146.692 2828883.909 2733690.499 7366295.867 3711430.123 0 0 0 0 0 1451059.901 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5679865.566 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5659100.632 4926799.416 3521028.982 2667421.557 7427991.059 6576550.288 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 408995.606 1507496.104 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7964659.015 6985728.356 3798950.261 3198992.422 5880584.496 8074531.565 0 0 0 0 0 0 0 0 0 4331519.776 0 0 0 0 0 0 0 0 0 2037925.275 0 0 0 0 1894332.442 826821.3328 0 0 0 0 0 0 0 0 0 0 0 0 0 8277933.881 6372983.648 3584417.778 0 - - - - - 366.7842 56.8 4 366.8641_21.8 139094.7236 5389657.029 3788179.498 3383114.112 17101.69905 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 446754.6185 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2815113.807 2563212.5 3849557.837 5781807.411 3782455.335 3189611.991 117736.2938 145213.2546 81464.32595 99676.73649 93298.09095 0 105780.7955 64145.23699 0 141952.9969 113752.043 0 129329.338 162201.0091 185128.986 213498.353 193312.5804 171341.08 168777.3569 209845.4366 189154.4248 235355.4423 116498.8238 132755.2628 124935.0379 205358.6923 130542.0952 154735.0008 142089.3749 154917.1432 141218.0203 169505.9266 164059.0447 139767.7456 112464.2321 123190.498 160279.8185 30314.80117 105676.4526 105020.1907 148492.7332 135063.6204 169841.8375 2665063.356 5043956.284 4313926.419 4216038.01 1524365.044 163997.6623 211266.7243 213406.6183 158547.3567 172382.6796 183384.3044 198762.3003 1724143.42 224050.2649 205283.882 0 101008.5757 127553.8942 67414.89835 157970.9588 84596.51922 190254.1173 0 199673.1951 198811.035 197884.1906 185538.3757 166661.2322 166441.4833 0 0 115115.9265 67228.37756 103213.1539 0 0 62309.72268 115707.3879 74055.65839 1223809.623 174791.0572 122434.9843 176502.9724 217275.2631 164146.5245 172335.7171 200477.7598 120080.2148 44385.11998 981098.6822 1156161.141 1526889.253 109786.3128 183825.1563 257787.5133 219239.3698 216650.9087 226845.7419 233353.125 274708.1184 227901.4556 0 196455.4777 314503.1916 195192.4455 209219.6503 1657039.935 259491.8519 825896.3511 253974.2633 159447.6296 242525.4556 288588.3888 231693.5712 363113.3235 239424.7369 221746.3125 267050.42 288461.5823 285555.0988 324625.0608 321350.738 175058.4049 431732.7023 240529.7642 274708.1184 278798.1285 284581.9099 259282.0175 314521.3068 339220.3784 352417.3031 1724832.053 0 7037871.355 263658.3484 C19032 Tetrasul M+2Na-H Unique NA 366.8641 21.8 4 366.8915_51.9 2979323.514 6379553.78 6305422.274 9844002.767 4156631.843 3495009.227 2568928.023 2271955.061 1769868.196 5533250.19 4251608.556 2891042.909 3332691.849 5147273.075 1739713.269 3683076.545 2291649.92 1543559.856 2762365.166 3222268.144 5664605.583 3431530.558 1600050.294 2375033.053 3606923.267 3679958.231 2446384.583 6608428.532 2540106.971 2687687.699 2253766.381 2221171.466 1338417.565 2244883.46 4172983.93 4397216.694 4057492.758 2688500.368 2278488.766 2545729.311 1548221.318 3157646.39 5402323.577 4358462.06 4036009.498 3742233.08 7238332.278 6987693.365 4867742.141 8793728.807 6192012.199 7488880.274 2525075.939 1959707.239 2444493.006 2870022.972 2184248.521 4787130.228 4248766.633 5549734.764 3544915.426 2540079.182 1985473.076 2110981.585 2674127.876 2251887.815 3005030.56 3887167.94 3990473.76 3140840.554 3274403.077 1699327.458 2244329.549 1934418.201 1849079.514 4285345.188 4095659.061 3335900.642 2567601.835 3137713.248 1771449.061 3141266.412 2904458.789 3008876.73 2489860.537 5339316.482 2820957.608 2830606.858 2105961.147 4020706.827 3764019.173 4017636.166 3552075.139 3282025.732 7524749.338 6764936.719 8246749.839 6391728.722 8007015.291 7264596.249 2469986.935 2257446.582 4386406.694 1654318.119 1917373.166 1735666.964 2744610.719 1636029.073 3045993.811 2287899.354 0 3787572.734 3251720.898 3554364.645 4770144.29 1955716.491 3329662.156 4921777.189 3155363.893 3296151.34 2671350.12 2935815.763 2376327.604 3685410.669 2802930.648 3506563.862 4741773.827 1441106.371 3468214.169 3545458.565 3324829.964 2827555.121 3822076.475 3399405.655 6223585.383 2755548.173 4633022.929 2987994.457 6147240 1963930.167 3022077.024 3134191.896 7135490.552 5024886.338 7055142.908 9116545.304 7204125.51 7731962.508 2576506.293 2439188.126 2519186.834 4022985.519 2997898.121 2942068.544 4246838.943 2247252.908 3579937.342 3199232.68 3083827.717 3181795.452 3694380.001 3312044.668 3291348.211 3158513.859 4693990.777 2476126.77 2104121.729 2475096.334 1916787.6 3216716.033 3590204.625 4662056.292 1631183.056 4567216.646 3863464.13 3134955.815 2604217.738 2739748.77 1965625.855 4110947.65 3205401.43 3088832.78 2201709.306 3079488.91 4521666.712 3075301.443 3748125.19 8386440.084 6435320.739 4829251.689 1276013.2 C14453;C14839;C14840;C14841 4-Bromophenol;Bromobenzene-34-oxide;Bromobenzene-34-epoxide;Bromobenzene-23-oxide;Bromobenzene-23-epoxide;2-Bromophenol;o-Bromophenol 2M+Na;2M+Na;2M+Na;2M+Na Multiple NA;NA;NA;InChIKey=VADKRMSMGWJZCF-UHFFFAOYSA-N 366.8915 51.9 4;4;4;4 366.909_66 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4379645.329 0 0 0 0 0 0 5459744.512 0 6838841.633 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5410420.882 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2407953.831 0 4196800.335 0 0 0 0 0 0 0 6919740.573 0 0 0 0 0 0 175055.7248 0 0 2509154.305 0 0 0 0 1011825.844 0 0 0 0 0 906729.5842 0 0 0 1206454.253 0 2418780.955 0 0 234051.3301 0 0 0 0 0 0 0 0 0 0 0 0 0 7711234.221 0 0 - - - - - 366.909 66 4 366.9129_78.7 3915537.39 513300.4747 965583.0007 1095820.245 8865747.935 10259574.67 6520928.226 8320852.148 8530641.77 12866442.79 13162582.05 13031709.3 12710351.37 10498185.74 7964949.562 16387940.88 10726325.28 7000501.657 10287503.19 9026688.842 9461234.773 15030616.46 6592245.621 10052041.38 8913561.873 9163002.223 10291398.44 9670402.173 13280739.36 12176926.86 12422168.48 9631134.33 10744257.56 12567100.58 13210111.44 7348882.752 10481021.22 13887920.7 9558136.199 10917190.52 12110648.28 13368594.82 15075432.31 15345241.27 8438841.609 9580581.708 1073496.807 1934521.533 886158.9097 852329.6303 1201730.025 1172306.083 5562324.586 5904188.019 10359516.48 8651702.559 9501015.632 9364812.687 10115847.33 12726557.86 9228374.025 11280941.81 15598952.16 14656757.81 10265082.51 8321074.969 9311635.172 11853732.12 10218403.76 12503962.05 9831337.309 10863475.44 5571656.745 5924953.052 10993435.27 13920576.53 12407789.91 8624912.983 10708794.03 11530293.3 11374051.22 12568284.47 10364739.75 15531466.1 11711871.17 15211313.36 11117774.59 13234403.56 9926718.138 12600873.24 9940625.84 9596838.78 8167188.064 8300282.018 1115522.616 1182135.202 872391.5001 1232603.075 1928024.13 1817769.127 5078854.454 4638714.575 10843469.42 9523924.208 11957600.99 9789298.192 11768289.2 13731504.33 12963911.29 6558583.366 14979849.1 8232300.983 13303858.72 9952885.814 9590370.118 10179071.49 9237888.418 10366373.67 10957583.03 10832856.4 4924320.213 4649359.861 11364922.05 11326786.61 14537807.13 11202969 10869605.6 10647519.49 16761429.66 14603155.48 11609217.51 10676995.07 13296096.47 9335393.409 16912133.52 10111454.76 9924441.258 10764522.86 12896808.39 10890975.14 6955722.704 6951070.327 1925735.58 1944092.707 1233858.585 6357842.334 2615959.991 2544704.172 5322588.068 5274751.647 11652777.45 7312736.429 6804620.847 7046590.302 11112989.79 11039712.95 11314678.49 11231729.17 9759678.89 11757998.42 13376560.93 16073219.75 9932313.575 12372336.08 10690743.25 10562171.16 9049953.678 5089715.998 5480689.301 13611913.48 11932986.78 12380117.46 6263326.651 9938371.764 14753336.17 16374972.71 11646633.92 8986343.047 21161305.11 10010436.76 11404323.45 10580911.76 12258708.12 10362694.02 14329021.93 8108618.054 6876802.184 2454427.34 2549849.731 1806260.388 5073865.154 - - - - - 366.9129 78.7 4 366.9608_53.8 853204.6989 7937735.559 1491987.453 4258882.956 800927.3416 1151540.739 586309.6808 1331609.188 679144.02 1798456.922 1322757.926 556231.2911 1813535.66 2227399.501 2532311.444 1767698.83 2113443.146 2019857.281 1833482.471 1581708.559 2519948.691 1849152.14 930159.3448 1198969.796 379878.7101 1298409.292 1601223.62 3573767.264 3219408.543 2701203.844 2977322.759 934434.2666 807090.0563 1871718.902 1318502.171 0 2991851.723 1268728.354 2832230.834 2272503.568 2442934.326 3815569.788 2631092.624 5396981.385 1094137.067 2297299.083 5973396.36 9420019.165 8055771.339 7130228.802 5592324.812 5105812.787 831031.481 1445242.07 1959456.386 2480050.407 2480257.147 2842713.812 2045930.112 2100651.292 1416045.329 1784210.995 897529.0051 1529617.36 2067058.659 1021797.537 1241578.029 1171739.537 2357790.764 1564999.603 1624088.543 1238471.774 1216719.629 1013312.487 1039082.09 2216748.261 2569082.026 2225836.814 1437058.288 3053600.595 1688302.917 2496317.975 1505044.474 1779564.635 1877895.084 1296747.577 1512725.069 2021750.933 1103160.137 1645910.46 1877384.181 1598494.493 764623.3409 1318608.076 9677106.578 5791733.466 11555388.1 7573249.796 4687937.438 5380949.411 1168827.324 725936.2751 1383146.094 1321329.08 1416284.999 2144470.953 2368186.084 5436439.071 896544.697 1641894.915 2213146.543 2167873.605 3469244.751 1114653.89 3111076.076 2657552.85 1902040.658 1008730.464 1370431.792 2075630.834 1034116.58 1146518.771 1313238.394 1935376.456 2063505.641 2641972.848 2140124.498 2009838.338 1724611.583 3588964.317 1875035.777 865799.8631 2028053.074 1225019.295 8509242.107 1796209.903 1007055.526 2363323.517 1326792.161 510020.6975 957073.7135 1466095.44 5970543.52 6907828.105 9307761.765 10188302.03 4355465.933 7474468.102 1092026.117 1375073.045 1375778.981 1077369.067 1836185.418 2235626.65 1851870.392 1960343.592 2117038.964 234767.2403 1048909.899 1070662.489 2410233.686 702998.0768 0 0 0 961929.6215 2057812.634 1246732.616 1024672.561 1508652.662 2952415.595 2738808.693 2624238.148 2907823.034 1643934.801 1117652.942 3102042.108 2130652.868 1188809.995 1866868.053 709411.6777 2699854.313 3339415.723 2533154.412 2074069.234 1697243.762 1226477.857 5317551.924 6307388.639 8772308.451 406362.137 - - - - - 366.9608 53.8 4 366.9752_69 5199222.658 982547.5767 0 0 0 0 0 0 600266.514 0 0 0 0 0 0 0 0 0 0 1929534.76 0 0 0 0 0 2358370.72 503535.1081 801635.7328 0 0 0 335090.3625 0 0 0 534402.0243 587494.7004 245175.2212 0 240639.4641 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 574818.2078 0 0 1637721.307 0 0 0 0 0 550407.3475 1063275.185 803764.4913 0 587216.8101 0 0 1097669.148 0 0 0 416943.18 725442.9254 120728.9295 0 686147.6422 1262158.628 77141.92012 1442366.221 586969.4142 522278.7704 306395.3304 743185.5338 0 471866.3449 0 0 3932598.893 3081238.367 0 546252.0563 1816939.464 0 0 0 0 555699.3216 0 792551.2832 2516525.426 0 0 5093413.134 0 0 0 0 0 0 0 0 0 0 0 0 0 518561.0693 495851.299 0 0 574034.5426 724683.1611 0 616800.9388 529697.3545 717557.5356 605028.3737 0 0 0 0 0 0 0 417318.0294 0 0 2473028.034 0 0 0 0 0 0 0 74482.0696 268499.168 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 488366.675 0 252263.6369 0 0 0 414321.8166 0 434468.0773 0 556462.6786 483141.1264 0 0 2890209.603 0 0 4696815.835 - - - - - 366.9752 69 4 367.0283_64.9 4013836.159 2901841.289 3740049.806 3839736.61 11965280.32 12625097.7 4214080.691 4712784.351 6061758.576 4571705.177 5731106.032 4292762.154 5207571.779 6035170.888 4618803.15 5330983.432 5498773.042 4790600.228 5163546.562 4724673.587 6166104.707 6901643.119 7063295.35 6043477.571 11841542.87 11215560.11 4764015.081 5529310.001 5806342.176 5050123.971 4626622.4 5327154.876 6519955.53 5362920.679 5992171.363 5103123.994 6037225.068 6165629.473 5269976.86 5856055.461 6023974.427 8490494.356 6698828.003 5558805.765 9480709.633 12154272.48 3556646.091 3540458.657 2379327.391 4006741.149 11186217.42 11481448.57 8312019.042 8278419.928 4463762.408 4068056.595 4514310.277 3797035.524 4371412.334 4948065.545 4183371.269 5129898.154 6439880.68 4772203.539 4905823.561 4328774.151 3992301.99 8228180.104 6606320.39 4175781.271 4773482.621 4773055.817 7939092.203 8331241.203 5128075.503 4975221.676 4299526.579 4720431.81 4574121.429 3634848.554 3874392.891 4352002.219 5120311.856 5582100.151 5199961.591 4221541.147 4400657.578 5746346.625 5862216.179 6038698.598 7637998.893 5709559.953 11544723.39 10718963.83 10745451.98 10866456.49 4002444.164 3109182.911 7496138.794 6606860.356 7672740.937 7422563.271 6473478.462 8083065.291 4196596.361 4778424.938 3716537.33 4933886.69 5159847.568 4796872.111 3354060.934 3680450.83 5859788.125 4423068.462 4496469.921 4526161.369 4428459.667 5353202.744 9790715.302 4803996.084 8081665.628 7755807.938 6270523.555 4396634.628 3397397.544 6826594.524 4892892.072 9930708.278 5487714.383 4305289.826 11194733.88 4425386.132 5378714.279 4086637.715 5823456.506 5499087.656 5680173.965 6463019.858 6652976.738 9592050.469 9924686.628 10290445.91 5134986.984 6474628.713 2138749.788 2231092.118 2250389.261 2439558.104 5993625.742 6463125.361 5055264.931 4434533.184 4857264.219 4810413.295 6158823.57 5785388.011 5519682.806 6327882.971 4002499.598 4299162.114 6596468.176 7686969.158 6230169.423 6586526.051 4565200.893 7798171.98 10850095.29 5810124.983 5675728.594 8637178.179 6922207.577 6255884.14 4628978.706 5922855.889 9041325.177 7856593.836 7820273.293 5376169.611 12278687.5 6824206.029 10894186.85 5546391.352 5333715.282 8160501.542 7315514.748 6915629.919 7866318.046 2274853.17 2402578.837 2068079.566 3983408.88 C11719 L787257 M+Na Unique NA 367.0283 64.9 2 367.109_82.9 0 0 0 0 0 0 0 0 6387370.599 0 0 3239443.236 0 0 0 0 0 0 0 0 0 0 0 830155.2688 0 0 917192.4824 0 0 0 0 0 0 406139.3323 0 22708169.99 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1267357.705 0 0 0 0 0 0 0 1163637.375 1508694.291 0 4358771.01 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2099440.218 0 0 0 0 0 23002059.81 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1077268.059 0 0 783134.221 0 0 0 1808714.853 0 0 0 0 0 0 0 0 0 0 1869066.885 0 0 4047058.985 0 0 0 0 0 448335.3932 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5424364.245 0 0 0 0 0 0 337857.4119 0 0 0 6334755.837 0 0 0 0 0 8480577.171 0 C06835 Atovaquone;Acuvel;Wellvone;Mepron M+H Unique InChIKey=KUCQYCKVKVOKAY-CTYIDZIISA-N 367.109 82.9 3 367.1203_87.4 0 0 0 0 1395849.444 1565272.58 190241.9291 0 2720638.871 0 165207.9438 10726017.1 0 0 0 0 0 0 0 0 0 13753220.55 0 0 1120138.705 1117847.65 4847910.138 0 0 3373192.747 0 74599.62528 0 0 0 0 1031128.759 0 0 1459448.09 0 0 0 0 828473.3972 1100903.912 0 0 0 0 0 0 0 655289.5881 0 0 9969619.123 0 0 0 0 0 970282.1436 0 0 0 0 0 1022048.103 583465.7783 0 789603.0003 0 0 1564954.781 0 404250.4526 0 0 866304.9059 0 0 0 1810520.279 0 0 0 0 759481.221 658133.6045 0 473766.963 913613.7809 0 0 0 0 0 0 0 0 832903.4336 926715.4218 0 0 0 963711.2539 0 0 15195915.56 2235703.331 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1059384.692 0 0 0 0 0 0 0 874598.2068 0 0 0 0 0 1622095.384 0 0 0 0 0 0 0 657648.0123 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 969403.6575 0 0 0 0 0 0 0 2301014.688 0 801591.3209 760556.6129 0 0 0 0 C16968 Glycyrol;Neoglycyrol M+H Unique InChIKey=LWESBHWAOZORCQ-UHFFFAOYSA-N 367.1203 87.4 3 367.1355_26.5 0 4634494.084 0 0 1848665.212 2225801.457 957798.7936 4149383.396 2666242.227 0 3882826.209 0 0 5814318.943 2989552.4 0 0 2455267.436 5518493.126 9153211.33 5428253.641 3477604.154 2142301.476 2726590.664 1856120.243 2288756.605 1920341.537 0 2178600.469 0 3827816.27 2759306.784 2129107.211 1847758.925 6261917.423 0 2456493.055 6283861.515 2472863.168 2227493.146 5422851.905 2763737.073 2584331.568 3416187.144 1883864.362 1724619.548 0 0 3419602.14 2462283.076 11840454.58 10845445.23 4718621.842 5045052.733 0 1733892.617 2166775.177 3715301.982 1075958.263 2146449.501 2067391.138 1734882.282 2805315.327 1787076.97 1798724.501 1907533.75 2109822.077 5565443.355 1625042.477 2367322.842 3073070.151 1982170.274 4915133.783 4927798.503 1992846.228 2934910.679 2457760.973 2461070.865 1373023.597 1342369.156 2354762.319 1868238.125 1989956.658 3278062.854 2397219.995 1752418.849 1942950.928 1963310.418 3288304.33 3415242.883 3105541.533 2721618.083 4533361.095 4672064.744 14007122.73 11105423.5 3176664.098 1960065.066 7803458.851 7357145.495 6612413.028 6472549.56 711728.627 1632826.039 1384203.804 3351519.234 2327641.289 2467790.989 3761773.112 3633528.146 0 1570905.679 1500463.34 1925016.676 1796343.769 1852712.711 2246185.244 1524009.914 1575229.51 2045147.078 7137744.123 6237885.16 2523156.716 2205145.123 1998078.674 1073729.813 3271054.032 2003473.763 1879761.818 4546549.234 2541969.232 3288731.184 3068652.192 2550068.612 4680363.614 2395123.753 3862880.684 5943976.576 4797154.28 7629296.028 5856586.721 5331055.433 5313586.347 9500889.978 1547485.632 3187366.643 0 0 2788506.657 2450251.098 1788514.472 2138303.663 2857112.694 2354559.923 2322937.579 2305785.574 0 0 5037565.105 0 3758910.655 2118897.922 2307092.05 3241974.099 9892359.48 3445279.47 10513673.66 2483753.427 2647515.011 2582555.74 3246271.681 2687669.088 2933169.297 3079789.668 3644514.108 2641704.146 2708997.982 0 3329807.041 2667819.119 10270162.13 3084288.992 3787739.889 2804707.878 2384661.935 2506041.474 2512019.282 0 0 2892868.98 0 C03410;C08504;C11652;C11653 N-Glycoloyl-neuraminate;N-Glycolylneuraminate;Neu5Gc;Macrozamin;8-Epiiridotrial glucoside;Boschnaloside;Iridotrial glucoside M+ACN+H;M+H-H2O;M+Na;M+Na Multiple InChIKey=FDJKUWYYUZCUJX-AJKRCSPLSA-N;NA;NA;NA 367.1355 26.5 4;4;4;4 367.1485_64.9 12563351.24 1589015.679 801322.9674 1537513.918 5302160.503 6017673.271 2889817.731 2395427.799 9519827.167 2348530.564 3362577.353 7307992.465 8540627.104 2667193.531 3483138.965 3003370.11 4935814.61 2387231.135 3328766.257 1856944.211 3197115.732 2135701.958 5611327.174 4520660.629 4119277.182 5425212.909 5317609.453 4476650.764 2282096.951 5633871.444 4248883.705 3994740.342 5772779.707 3585821.956 2206148.389 7786662.845 7442076.105 3874641.019 2709902.043 5317058.207 2275544.268 4448710.251 1864794.517 1828128.19 4883943.534 4018481.8 0 588132.2205 1246958.472 4414845.993 5832337.731 5590365.745 2852263.607 2953744.279 2730457.999 3356152.085 3519576.601 3440918.593 2766355.461 6448883.713 3009014.383 4632768.942 3911556.23 4010103.999 1732110.547 3630007.665 2049373.857 2663058.768 5192413.26 5036353.256 1754394.472 5121813.325 4049382.441 2341961.867 9012539.674 4510224.79 4724717.243 3268251.825 4252206.746 4761669.518 3572542.156 3375164.87 2359192.454 6572956.21 2135509.703 11162713.17 5315304.715 7132751.166 1627882.48 4586966.351 4417841.661 5748146.925 2973550.701 2869853.005 0 5338113.78 4034646.792 1458463.407 1340784.579 1144488.618 2722433.279 2671684.959 4085853.558 3937843.283 6710065.822 2422586.958 5298274.192 2631349.671 1518062.292 16454883.02 3727240.041 3545446.254 4556922.89 2121005.732 6348215.092 2420533.793 2778547.384 4368341.128 4301489.077 2242353.974 2692942.393 2616953.122 2445055.887 3900833.368 9261055.292 4382407.496 3017285.026 5398489.476 6150918.331 7863145.395 3535580.196 4266519.02 9424551.906 3883976.681 5610702.87 4161430.034 4716943.318 3752027.167 5860806.938 4371878.859 4331703.81 4205681.471 1323321.868 1150472.348 1962953.359 553906.924 0 1009520.811 5004072.114 4398392.971 2561876.612 2490864.67 3927021.564 3944466.105 4203672.183 3748108.809 3901732.863 2520508.625 5462283.653 7756924.363 2665774.384 3026892.974 3995859.339 1271113.49 808002.1184 8116314.415 1416581.304 6474949.941 6229439.315 3952236.917 3911464.716 1795615.666 2612766.785 4545020.525 4062489.733 13676595.9 4616904.348 4150470.833 5021541.565 4215414.898 5170040.896 6024317.539 2843962.647 5395114.907 6986134.48 5547477.501 7145861.008 570379.2477 949772.7415 1171689.298 0 C07622;C11217;C14752;C14753 Voriconazole;Vfend;p-Fluorophenylalanine;alpha-Zearalanol;Zeranol;beta-Zearalanol;Taleranol M+NH4;2M+H;M+2Na-H;M+2Na-H Multiple InChIKey=BCEHBSKCWLPMDN-MGPLVRAMSA-N;NA;InChIKey=DWTTZBARDOXEAM-UHFFFAOYNA-N;NA 367.1485 64.9 4;4;4;4 367.2453_25.6 5395675.871 0 0 0 4350481.526 4327140.188 4230400.251 3884283.579 4021254.84 3979657.748 3794649.424 3817690.104 3345690.176 3868016.724 4573529.941 4270791.231 4232864.639 4562899.404 3480531.536 4135905.61 2688223.19 4477578.481 6665571.46 2675879.122 3892526.552 3893521.159 4160668.99 0 4873893.733 0 3434285.462 3817968.949 5228346.959 4309342.22 3348709.406 0 4052647.881 2174397.91 4896825.657 4091964.268 3109065.658 3206925.081 3755135.444 3048491.991 4434202.731 3829581.13 0 0 0 129690.9277 0 0 4305767.142 5028547.932 2118735.543 4879946.199 4168244.591 3547818.647 2842778.677 3707540.496 4151496.084 3549326.594 3395969.283 4509330.03 1705798.826 3963176.398 4300709.513 5040254.325 4103818.497 5109672.356 1943301.735 3941275.19 5110282.071 5309595.111 3907463.251 3976994.18 4140564.462 4988716.751 2223031.771 498895.8732 4330398.697 4887966.904 3833778.206 1109988.261 3992362.823 3556172.104 4857973.027 4303996.427 4614420.505 4565480.243 5372526.133 5099567.662 4894053.819 4896507.203 0 0 1141550.165 3176198.122 0 0 5475510.392 5033865.372 3898198.958 2477980.067 4295585.774 4463677.508 3861427.389 1528453.21 2560681.755 4879493.227 2168925.936 4345391.123 4193568.948 4330119.601 4284316.963 1014579.406 3909284.727 3258249.45 4173066.256 4722866.298 5705929.287 5260625.141 679173.0959 4065035.989 4663660.046 1208383.527 4617279.992 4178987.324 2715421.687 3860011.118 4781674.425 4130510.304 317593.2169 3470686.649 3953168.327 4159632.988 4306193.658 4549302.066 3924434.222 4060162.041 5393298.178 5040309.659 0 0 1456804.228 355056.3661 289786.3482 0 5157133.877 5206539.007 3388405.735 5017966.444 4312974.606 4442706.064 3513481.659 4567703.964 0 0 2902349.246 4817042.336 3180939.178 4151699.51 6363681.29 5035592.814 2438743.305 5098237.141 5292019.801 4514376.304 4631270.23 3559358.226 4275945.513 4047716.94 3536899.631 3674538.079 2729628.8 1709687.962 3434008.694 1812565.254 4801156.63 3316334.18 1623990.591 2684746.599 3529544.405 4146636.013 4667582.415 4643948.915 4549491.191 0 0 1773400.829 4305838.407 C05472;C05481;C15322 Urocortisol;Tetrahydrocortisol;5beta-Pregnane-3alpha11beta17alpha21-tetrol-20-one;Cortolone;2alpha3alpha-(Difluoromethylene)-5alpha-androstan-17beta-ol acetate M+H;M+H;M+H Multiple InChIKey=AODPIQQILQLWGS-OBRSLYEHSA-N;InChIKey=JXCOSKURGJMQSG-AZQJGLEESA-N;NA 367.2453 25.6 3;3;3 367.2688_14.1 3676087.306 588155.2189 460687.1474 559121.5402 688935.5624 668532.3178 721815.2008 575902.5886 753548.7074 605105.1327 761219.9054 638371.4795 737333.8626 724577.8654 558670.5149 588497.39 775787.2698 635069.7911 607715.4821 907645.1686 759475.8152 603033.8069 611235.9554 2231992.222 659666.8177 612825.0392 753068.0801 1264137.36 618612.749 629737.9506 730330.5911 868886.5928 487920.0886 864780.0019 331917.2649 694682.906 506848.0821 655794.8891 802481.4564 838631.0284 893325.6529 905449.5149 609506.128 635333.5172 651716.8236 637564.1549 656216.3125 633174.1931 532803.0286 407317.1351 674478.6651 688289.0422 619193.8303 540023.9336 706128.7681 642968.6068 498609.6514 1028693.733 0 562888.4196 526172.1995 850475.9073 849114.8478 1936454.748 391599.743 3002702.164 680336.9101 678102.7594 1166590.939 1145229.745 1224268.569 1724954.423 642841.2537 588900.4104 610427.4695 2375526.403 760497.623 533729.7995 665806.3968 590165.1891 879464.2856 830400.9367 967623.3016 594966.5342 516097.7337 600388.8901 597418.1918 711193.1346 663865.0271 626427.1392 592733.2588 612342.5808 593148.1413 618708.9255 664752.9981 557605.6708 622215.7324 611906.0366 687715.0294 705738.5122 767263.4813 656374.5479 648012.4432 626618.5678 504550.7367 692804.3312 1500301.696 2402267.643 3463055.025 485891.5902 888339.89 648682.7069 760807.9241 755899.1633 776442.6777 731316.7669 570749.3642 666806.4409 573819.4467 583951.0297 687518.0757 663088.2741 645583.1256 768526.824 925170.6781 649099.6809 712414.5334 861930.3487 477182.5986 442474.386 1000815.986 631121.0007 549682.636 757095.9676 565876.9777 720486.087 628591.2101 1378294.193 456112.9871 640498.4816 723956.7308 587338.2787 502870.8635 634991.7622 635438.0132 486366.5659 616620.7489 562044.486 583041.1626 579728.0593 548991.6224 588828.6822 569418.7148 676732.0576 547954.5424 624962.7937 454928.5238 545509.6248 1075349.635 631682.9912 1337605.94 408591.0604 421955.9735 639928.4424 2408330.602 1031634.081 1001533.021 629131.3579 643510.2148 906677.7974 371633.5894 585208.4458 1095473.787 1156157.428 1688268.544 1244380.95 740001.7464 2543924.329 1583423.4 983887.9121 445353.8981 565662.9871 890009.9031 541415.3856 458983.1422 436844.1159 480329.7538 511329.9434 486525.6272 414396.2213 569033.3525 - - - - - 367.2688 14.1 4 367.2816_25.9 2058787.027 0 0 0 2011163.437 2322674.653 2088675.879 1833008.465 0 1634594.476 1166249.273 1288409.721 0 560155.2775 2102432.231 1705612.89 1755473.782 1890853.552 1304687.113 0 0 887204.0927 2192193.799 0 1931609.978 2318573.185 2190818.726 0 1371290.522 0 0 1514918.575 1391658.154 0 684402.3051 0 1638275.303 165830.6325 1449416.435 4022035.431 1588363.234 1018195.417 2138735.215 2231573.856 2080274.282 1969051.803 0 0 0 0 0 0 1571687.71 2104135.516 1071939.694 1401298.543 954039.0441 1944446.233 0 381954.2692 2041322.606 1254538.72 0 0 105654.4253 2581655.084 1587651.401 2474316.458 2018255.525 2604579.327 0 1765637.4 2169221.286 2141536.633 2384917.884 1653308.091 2641722.47 2330798.631 1583029.068 308296.4724 2120004.414 1248792.293 1949099.731 1279508.147 2821302.63 1147372.365 1994417.117 2995751.001 2368644.278 2247753.33 2969647.092 1939219.218 2009315.581 1775435.239 0 0 0 0 0 0 1804520.629 1874465.663 1302758.79 1537371.27 1772823.348 1762173.247 2167825.939 0 2331612.449 0 798619.3986 1553105.042 784791.7065 2035723.167 2095390.622 693663.7157 1853367.641 1289176.752 1280005.806 1825759.059 2101799.023 2016176.998 755795.319 1095669.363 2679039.302 948193.4612 1838248.48 1928382.687 1965709.829 4259267.287 1906975.22 1371266.008 4323337.755 2327628.877 1202552.508 2538085.839 1887461.599 2464707.342 2158975.484 1804661.512 1859460.302 1774751.285 0 0 0 0 0 0 1834483.098 1775580.263 1975678.049 1359420.535 1750437.609 2037247.895 1846249.344 1444169.441 0 0 1609123.188 2210366.179 1109495.791 2044531.725 1452029.56 0 0 2190487.855 2752929.958 1929754.539 1971929.301 2695727.654 2225725.327 3171933.221 1767191.337 2473983.046 2149884.198 0 1521034.87 0 4789208.284 1567086.467 326346.9743 2755634.878 1777710.042 1780527.156 1906850.029 1712331.33 1625475.62 0 0 0 1484333.894 - - - - - 367.2816 25.9 4 367.3358_26.6 10058831.52 33088566.49 19068368.89 19282224.23 0 0 0 0 3842923.791 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15653009.07 13232961.69 24437912.15 27892204.3 18531949.91 20689540.25 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14523831.38 14887569.2 27446618.73 26931711.12 20621397.3 19954867.28 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21903249.2 17863937.41 24978472.43 26562207.26 28029553.98 20154627.42 0 3481250.349 0 2895882.659 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17884407.92 15831934.49 27418362.45 8868139.975 C01164 7-Dehydrocholesterol;Provitamin D3;Cholesta-57-dien-3beta-ol M+H-H2O Unique InChIKey=UCTLRSWJYQTBFZ-DDPQNLDTSA-N 367.3358 26.6 1 367.375_26 0 0 0 0 1646490.2 1797305.227 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1489531.71 1573454.662 0 0 0 0 0 0 0 0 0 0 0 14799604.31 0 0 0 5026457.26 0 3589310.677 1558340.032 1745018.369 0 0 0 0 0 0 913570.4617 1008921.705 17829678.69 981308.4419 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1553885.694 1107469.174 1018337.695 0 0 0 6667954.157 0 350773.6964 0 0 0 0 0 0 0 2139782.449 4005120.601 0 0 3495643.964 1031348.105 989700.9272 0 0 0 0 0 0 1368398.64 1428161.625 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1324594.379 659109.7607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1971285.965 0 0 2101455.574 0 0 0 0 0 0 0 0 0 0 0 0 0 2520039.059 0 0 0 0 0 0 0 0 0 5039225.927 0 0 0 0 0 0 0 0 0 0 1477319.152 0 0 0 0 0 0 0 0 0 1638216.668 0 0 0 0 0 0 C15787;C19651 Campestanol;5alpha-Campestanol;(24R)-5alpha-Ergostan-3beta-ol;Ergostanol;(24S)-5alpha-Ergostan-3beta-ol M+H-2H2O;M+H-2H2O Multiple NA;NA 367.375 26 4;4 367.8413_157 0 0 0 0 0 0 0 440076.0785 259876.5994 0 0 0 0 0 671407.4815 0 0 0 0 0 0 0 0 987071.133 0 0 0 0 0 0 0 0 0 554869.7706 0 0 0 0 0 0 0 0 0 0 0 0 1043056.835 1255623.323 0 822179.6754 1043660.007 1331848.316 920354.6901 546961.3069 761032.181 442078.6776 680754.5375 1078555.065 838547.991 688991.7888 858907.2365 0 0 0 1320564.967 434709.1377 218418.6043 0 1064227.363 625612.04 421319.099 0 1030246.715 666897.7018 587357.7486 391160.2179 935342.5734 629192.7543 1191186.059 1133580.33 909411.2178 771794.2826 0 713947.6957 0 0 352494.5484 405284.459 912000.4004 939385.8217 402650.515 0 1002453.791 0 1021920.329 1147951.243 872818.5221 1275864.473 1492664.34 927751.8427 494666.2717 718627.2842 608413.4324 851682.0575 0 243693.811 903635.473 1019170.219 0 0 865112.7502 582000.2094 0 721068.7987 838358.7212 673070.0153 926058.1096 0 882779.9701 0 400825.9613 380571.3842 506169.1065 832080.0588 0 1541295.108 827515.2168 0 0 0 0 0 0 1196940.29 0 820938.2859 1021188.216 1043027.144 0 0 0 605313.2627 980458.4412 900763.5201 1394596.955 730138.9181 1229109.698 1397025.802 461786.1738 606314.08 1206724.709 1369125.137 621456.2669 0 0 669933.0773 0 0 0 567308.8814 0 0 0 0 0 0 0 723304.7023 534735.793 0 0 0 780021.3597 0 0 0 0 0 0 0 0 1180929.251 796741.4636 556584.799 492204.7409 545772.5189 731972.4188 1289892.143 1333313.233 973027.8149 684258.408 - - - - - 367.8413 157 4 367.916_80.1 0 0 0 0 1019501.075 0 222349.3206 385189.0695 767629.6787 584027.9867 0 0 0 0 725517.5901 0 0 0 0 0 374962.3589 765460.1367 709671.5615 560781.0577 451525.7324 0 0 0 1080093.165 0 0 609872.9604 1014330.037 428787.7327 0 0 0 0 510234.883 0 627845.5159 0 0 1098824.995 0 0 0 0 0 0 0 0 300485.2392 250915.455 865603.7765 508603.3217 382037.8765 474287.4112 597060.2847 1107989.047 616512.9689 0 0 1219634.964 526573.3213 517693.4542 668583.6331 1056002.835 525839.8829 856460.807 728941.2638 0 284749.7691 217319.3406 672999.2053 1032830.122 610662.3519 413808.0822 415448.6282 501407.0932 193616.3081 536684.0311 404002.701 921683.9908 177233.1514 0 0 669200.1372 143357.4771 454425.8897 415976.1322 250371.0605 371036.5165 0 2354214.202 0 0 0 0 0 295147.3912 471508.763 747291.1044 493536.3438 0 667204.916 404105.0875 546165.0806 716582.8082 0 0 362481.1203 962825.6808 262367.4865 485732.5959 525992.191 485225.4841 574963.4501 682262.9714 400429.0129 315208.6995 295154.6079 494192.7857 290316.0899 574521.7049 605509.7869 449313.394 509153.832 0 0 591471.3676 516182.6176 0 542604.3343 218625.835 577024.6498 437691.0418 443784.71 765890.3376 1439232.624 0 359953.472 0 0 1768038.4 0 0 0 283842.7053 288242.5693 639165.3935 363698.7357 0 459756.9714 0 498282.5889 0 0 473308.4496 364700.3502 531633.0262 362259.6224 0 0 0 644156.9959 0 337904.5008 265722.1969 0 0 0 0 717257.8754 0 929588.8439 763180.3085 0 1017635.707 0 0 0 678127.995 883274.7208 573801.7208 309338.7548 183996.9321 0 0 0 1525469.228 C18104 2378-Tetrachlorodibenzofuran;2378-TCDF;PCDF 83 M+ACN+Na Unique NA 367.916 80.1 4 367.9458_98.2 0 0 0 0 886774.4731 1089750.468 3608523.687 3407832.259 2115782.971 2546159.369 1988342.931 886262.3606 1017236.23 2999278.561 3714317.955 1922632.066 2382014.982 3685641.24 3238095.464 3702053.21 2456185.514 2448044.256 2082959.347 3235353.859 1375714.634 0 2735572.929 2017383.632 2685555.557 1970967.506 2885340.502 3517338.867 1795499.357 3005495.125 2726143.476 0 1746728.399 2244198.809 3510502.894 2993821.936 2129158.031 1325510.838 3265485.568 3569096.408 1518071.453 989069.5697 1323732.371 1133045.176 858450.6661 123108.6689 0 240038.6733 2945914.04 3618710.589 3420146.036 3534729.333 3120813.238 3019289.918 3282527.585 2508050.251 3150222.116 3038844.72 3593598.89 2125954.75 2660967.15 2381922.275 2727064.823 2800804.86 1982141.653 2012771.826 2879786.006 2858871.997 3272023.753 3318930.097 2579882.013 2984903.573 3021002.477 2634628.666 2728430.719 2439067.952 2277415.013 2716753.62 2294325.16 1860521.151 3038752.094 384408.7296 2315125.272 3082605.884 3204996.9 2575960.486 3058575.855 2869527.805 1685292.615 1961286.994 172917.8212 299885.6097 308255.9473 262458.0395 195919.0795 120839.8808 2910060.805 2922136.849 2617010.903 2605380.596 1545913.481 3323638.42 2506093.131 4199289.434 3663334.945 749035.9713 2483350.816 2961800.139 1876254.198 2801963.919 2848730.253 3298785.456 3039889.822 3156218.976 2841583.739 2858591.989 2918083.747 2901053.093 2618591.55 2572978.516 1954741.467 2569888.113 2841948.22 3095158.275 2066984.08 1590779.83 3044883.889 2437196.075 2694254.922 3008980.444 2162041.887 3155091.424 3329870.387 2974901.414 3508758.629 3214108.019 1625232.37 1716345.75 220940.9092 204745.8878 378911.9198 483577.5573 497621.6643 624293.1363 2924678.032 2805265.011 3429016.417 2657382.484 3788775.892 2775693.395 2826664.164 2868930.769 2847329.596 1651436.547 2323667.938 2029820.884 3378588.214 4088708.663 1954430.172 2096624.23 1855344.75 1930097.827 3524362.945 2624689.918 2752402.046 3353837.231 2827856.93 2641940.027 2674617.315 2297778.853 2527963.883 3317214.277 2679962.18 2659239.708 4576198.77 2527644.387 1744662.038 2628667.16 3192638.038 2761153.066 3686863.892 2365399.445 2203404.057 150287.2523 327974.6512 0 586358.5819 - - - - - 367.9458 98.2 4 367.9912_80.1 1134834.769 75345304.73 111705345.4 91753721.21 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 974583.2737 62353998.99 61899376.09 62639004.14 64013061.73 55682113.38 21546493.73 4503071.264 3958066.734 0 0 0 0 0 6319578.536 1379728.945 2254205.316 1225350.268 4795358.92 1979102.424 314729.684 0 1960789.973 2425274.736 0 0 1506403.864 2407436.657 2484610.557 0 0 0 0 0 2040859.228 1144799.624 839050.6046 632219.4154 4686069.461 1423211.192 12534252.88 2353314.018 0 0 2057996.976 0 0 6074945.637 6516304.053 66126267.75 41057798.24 44265668.63 44689737.38 24729277.23 31362751.83 5350354.598 8945593.931 8061270.549 2654432.283 16630965.61 0 1098920.214 0 0 0 8432895.583 0 3503708.437 0 352641.305 0 626947.1806 0 0 2184145.638 3098307.306 2696598.318 0 4680040.803 334791.5874 786623.0639 2538418.628 0 2619094.217 34437187.37 0 1495492.375 3937408.867 0 3608753.438 0 0 0 1125089.339 0 8452780.378 7563280.547 46697157.01 44950239.92 56429892.24 40080276.24 62454807.35 65513899.99 1689258.02 1834080.761 0 0 0 0 509992.9056 0 2848899.018 3998018.433 2240428.823 1553843.664 1089466.468 3974398.019 0 0 621564.4694 2857474.624 0 1623737.784 1541113.291 523962.9911 0 0 0 0 7620363.377 0 0 0 5242044.042 0 1196599.585 0 0 0 909963.0646 6846202.047 6472325.206 38392351.85 26297697.22 30542800.69 25442040.9 C11028 Phosalone;Agria 1060 A M+H Unique InChIKey=IOUNQDKNJZEDEP-UHFFFAOYSA-N 367.9912 80.1 2 368.0139_51 0 0 0 0 2892426.411 2901619.257 203736.9158 0 3117299.334 931424.7337 1348453.617 4706059.616 4931398.936 1768192.169 361387.276 1101049.853 722663.989 0 1544845.451 0 1744449.639 0 335760.3433 1224069.614 1947762.149 2231491.063 0 2625686.688 0 2356835.413 892981.9826 2703713.316 2727355.04 348625.5568 371801.5566 4510790.763 6814237.561 745588.6455 0 2029798.844 0 1153075.221 248848.328 0 1862337.696 1132309.832 0 0 0 0 0 0 878136.5986 590031.3507 938065.7855 789219.4597 776101.2233 1554336.102 1036640.048 1726917.658 1147500.432 984809.8428 1266983.073 1283450.117 907111.1721 471694.9396 568024.0384 1440520.355 1280480.434 1461063.553 1184538.185 1644136.985 658704.1441 914835.1749 2251501.644 935867.1647 1016433.389 1045421.341 934254.5665 1541816.325 844267.8893 815951.1309 1262840.968 2344308.39 0 2194968.75 1125119.46 1203401.704 1142193.819 1511816.494 1132469.991 1189314.928 977434.0617 1564515.558 0 0 0 0 0 0 328062.7335 590244.7189 1884068.6 652163.6098 1135352.477 1093907.527 542992.9218 0 2337154.146 6741888.509 1648067.894 6434059.544 1324570.092 4110325.981 775755.1548 888936.302 772358.8616 956805.7572 2187061.246 1838241.301 749123.2341 682765.2672 351599.1059 728147.1541 1096750.342 690722.0118 1003056.603 788376.2964 1080499.98 877145.457 508051.0634 507836.8343 1510456.063 2552161.026 915565.529 1048760.468 453935.0588 821584.9899 0 749700.6388 616116.3796 1516661.42 0 0 0 0 0 0 956282.1045 600093.3062 1504094.839 2160371.734 0 1083260.003 842709.6263 1513553.125 715144.9358 0 800021.0582 1215108.795 980413.8187 836854.2255 1076011.229 4241162.985 0 1215090.365 0 588898.3077 903250.7393 945553.3083 1055567.723 0 787499.1237 957169.4588 0 6753707.511 1013487.562 1675068.788 0 2219532.67 864087.0155 965526.2887 766304.0972 1092810.78 957330.3202 798687.979 1152821.301 0 0 0 0 C07659 Sulfathalidine;Phthalylsulfathiazole;2-4-(2-Thiazolylamino)sulfonylphenylaminocarbonylbenzoic acid M+H-2H2O Unique NA 368.0139 51 4 368.0413_78.2 0 0 479152.4708 0 1136928.841 1065585.18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 876173.1733 1053300.747 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 874430.7932 878095.8631 288677.9733 301405.4178 1149220.345 659059.27 417319.9493 0 131935.2831 1774980.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 950819.7853 578666.2599 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 590586.1946 496109.5081 599723.2778 0 460086.5261 497472.1735 461226.2517 0 991610.376 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1193147.491 514140.7427 354804.5847 0 521114.6968 506369.66 658265.7536 552295.1679 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134800.1823 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 668556.2995 513282.7045 808423.7415 1011464.428 579959.0005 403390.9186 - - - - - 368.0413 78.2 4 368.0909_92.7 0 0 0 0 0 0 0 0 0 0 0 3151679.152 2621237.286 0 0 0 0 0 0 0 0 0 0 298981.84 0 0 659329.4101 0 352666.6913 0 1217063.698 0 0 506724.6553 0 925124.823 840273.8716 1151186.039 35686.53469 0 133373.9745 619967.697 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318455.8633 0 0 1269911.071 0 0 0 339087.7222 277410.6638 0 0 490891.8523 620826.2945 706818.177 387992.3615 0 0 0 339853.4216 335753.7674 0 419505.3195 0 0 623350.6104 0 319684.2556 1042773.953 0 5222370.769 544380.8085 0 0 570929.6227 0 427242.2298 0 0 0 0 0 0 0 0 0 0 265118.3694 0 3040781.335 161297.4111 511247.4452 0 0 0 1182604.096 0 0 427468.1984 498017.7086 0 286546.009 202372.948 593969.164 259138.9619 0 0 518089.8669 681974.2683 909441.1788 647527.8924 218195.1839 0 2638854.211 4879694.386 0 578715.4458 813780.763 0 2276063.069 171612.0985 346162.1898 305603.8498 245660.4655 0 0 0 0 0 272582.358 0 0 0 0 0 0 0 0 0 0 422246.4974 93760.79938 2799749.549 1389285.205 1850055.632 0 737671.8548 0 0 0 918567.5902 0 0 0 206859.3414 0 831715.0282 0 589444.3581 1829432.647 594658.062 177016.6757 780099.0564 1882172.997 160508.1314 3159791.251 472991.4486 277010.719 0 936785.0569 0 0 0 0 0 2260569.332 C19064 Nitralin M+Na Unique NA 368.0909 92.7 2 368.1054_80.9 0 0 0 0 1508898.979 1438196.275 0 636944.595 2707535.7 0 0 2276086.164 0 2183523.501 0 0 0 0 1005813.977 0 0 678720.9804 0 1328936.642 1757963.859 1835410.787 1067280.327 0 1486765.878 1936153.193 1601971.548 0 0 0 1038326.043 1407823.714 2422670.12 1659449.903 0 735597.3299 0 1474813.457 1263124.415 638517.2101 1275651.927 1591456.328 0 0 0 0 0 0 261820.3725 324508.4991 1335921.925 192785.0677 651771.8463 450926.5182 527113.9719 843072.7608 0 1010387.083 1199802.295 766125.2976 1105328.987 608061.6427 0 955196.8066 1613205.49 1372554.415 839228.0853 681515.7932 320312.4608 314831.2005 1136190.634 2816676.843 711768.9665 3050579.253 571520.5733 986773.5021 918411.6149 286115.6975 1231285.738 1749943.585 357905.2874 0 1428330.019 511584.7334 376234.4381 2053348.563 536540.4874 1183626.283 779099.0791 1158111.012 0 0 0 0 0 0 320498.586 285816.4845 689254.3661 326987.5179 0 0 739075.807 2095312.264 556496.6435 2016372.29 2064544.246 827291.1901 1755699.921 1177840.441 773674.9337 698019.4115 551048.3386 694906.9168 753940.9414 0 311784.4769 314208.1429 4360887.258 458796.9747 1280827.846 1216060.674 751961.56 679392.0006 3030164.247 0 1084960.946 464979.7883 1328529.237 598897.4064 1579737.218 502799.2895 608294.4622 1768167.546 0 511013.9226 552738.6222 544585.5631 0 0 0 0 0 0 37279.4495 69278.72853 219870.8478 785895.8182 284461.0802 253204.0355 1024095.357 607211.4955 504276.8933 0 0 1201088.742 1819636.254 1093829.282 716687.5326 0 2685806.731 3586656.191 0 99813.5696 48597.8622 650111.8455 604641.8504 0 765937.1556 1789269.362 0 3029617.274 888379.6209 0 0 1504288.811 2533844.824 504707.0018 1048589.75 0 1657893.011 411388.428 451503.8586 0 0 0 0 C11034 MK-129;2-p-(p-Chlorobenzyloxy)phenyl-4567-tetrahydroisoindoline-13-dione M+H Unique NA 368.1054 80.9 3 368.1271_91.3 1812290.475 0 0 597968.7742 775827.3675 610969.779 0 0 0 0 0 1654044.352 0 0 0 0 0 0 0 0 0 0 0 0 785271.8753 378900.8197 0 0 0 0 0 0 2311560.186 0 0 0 0 0 0 0 0 0 0 0 1022347.684 1623078.019 390502.9506 629111.4085 905840.1698 1582132.956 0 0 0 0 0 0 0 0 0 305980.8377 0 0 0 0 0 0 0 4152530.699 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230659.0943 1092467.727 711620.9184 0 1212243.683 1248782.705 591760.5383 514862.3663 0 0 0 0 0 0 0 0 0 3875849.774 389593.0616 0 0 0 0 0 0 0 0 0 0 0 0 435930.3929 792021.1171 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 517240.0973 0 542631.4868 665369.0885 1334313.507 1356241.414 756099.7162 647988.4398 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 462932.2078 1732069.786 0 0 0 0 0 0 0 0 0 0 0 303782.7197 96781.94033 830002.7262 799267.244 1221174.125 3725009.443 C11562 N-2-(4-Chloro-phenyl)-acetyl-N-(47-dimethyl-quinazolin-2-yl)-guanidine M+H Unique NA 368.1271 91.3 3 368.1524_71.5 0 0 0 0 960626.4539 666634.7882 317723.8026 0 1008624.019 0 1311652.253 1427213.86 990650.9864 0 1045121.618 2080290.296 928210.5177 425470.2555 394990.3155 0 223003.4303 0 1062631.975 858582.2623 573254.1724 1139133.579 630710.6647 1068894.411 0 531179.785 213852.4958 1244556.37 811639.2245 270946.1431 735151.8822 719075.0786 1649377.3 127636.3547 256444.959 899724.7168 54264.59753 842786.8488 0 0 563605.4574 512203.3754 0 0 0 199899.6205 0 0 504134.7141 567896.1914 606124.2597 240301.3635 327209.5827 470576.7588 829462.3392 1380653.562 453372.8444 407694.4972 442241.1772 336130.1116 22263.99062 519570.2418 0 399597.6437 1506083.271 722722.5138 285696.7688 1746022.703 416114.1141 435728.7982 2370573.421 534152.2281 764711.0892 369467.4769 393016.6251 929266.9446 1032533.396 355829.6782 413458.1282 2001235.234 192809.5685 1867373.333 1076372.621 526015.5531 190780.7704 0 378680.903 1495685.156 599475.6494 318458.2951 0 0 0 0 0 0 371404.9046 441576.488 492354.8636 502986.5569 900345.1885 672679.3076 698043.5115 285044.3708 3719963.397 2859138.645 597008.1106 430471.6061 506462.7774 0 962443.6685 310684.1499 450834.971 647838.26 833821.2511 0 411897.4481 426571.1112 345453.5795 414892.5032 1407544.081 442037.7867 338413.5444 493106.186 0 0 0 655079.9722 1297372.107 460090.1429 1274408.161 419609.3388 385300.4554 404195.7917 0 486693.7579 551413.7389 498202.2949 0 0 0 0 0 0 481126.6769 501115.4651 514139.6559 631951.7712 547269.6342 473762.3315 473205.1916 0 0 345525.2574 719292.5104 917742.275 0 0 1910615.443 0 0 1027146.974 0 484986.2638 451281.0385 0 491732.8803 0 0 1745509.111 411910.3964 1706959.902 448685.811 414855.5774 0 847869.2658 603690.6736 1028377.383 353920.4857 0 540720.4542 584843.5 527765.2095 0 0 0 0 C01682;C02538;C08244;C08246;C08247;C09610;C17474;C18842;C18843;C18884;C19635;C19758;C19981;C20354 Nopaline;D-Nopaline;N2-(D-13-Dicarboxypropyl)-L-arginine;N-(1S)-4-Carbamimidamido-1-carboxybutyl-D-glutamic acid;Estrone 3-sulfate;2-O-alpha-L-Rhamnopyranosyl-D-glucopyranose;Neohesperidose;Robinobiose;Rutinose;Polycarpine;Methylophiopogonone B;R1128C;R1128D;Prodiamine;Scillabiose;6-Deoxy-4-O-beta-D-glucopyranosyl-L-mannose;beta-D-Galactosyl-(1-4)-L-rhamnose;Gloriosine;N-Deacetyl-N-formylcolchicine;3-O-alpha-D-Glucopyranosyl-L-rhamnopyranose;3-O-alpha-D-Glucosyl-L-rhamnose M+ACN+Na;M+NH4;M+ACN+H;M+ACN+H;M+ACN+H;M+H-H2O;M+ACN+H;M+ACN+H;M+ACN+H;M+NH4;M+ACN+H;M+ACN+H;M+H-H2O;M+ACN+H Multiple NA;InChIKey=JKKFKPJIXZFSSB-CBZIJGRNSA-N;InChIKey=VSRVRBXGIRFARR-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 368.1524 71.5 4;4;4;4;4;4;4;4;4;4;4;4;4;4 368.2248_105.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 747456.3127 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2215661.119 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 408670.6478 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1017646.968 0 0 0 0 206381.031 0 0 0 0 513801.189 0 532467.0932 0 0 0 0 0 572943.3349 0 883367.144 406563.1433 0 589374.8734 0 316585.6875 423085.4376 320908.3241 0 0 568759.4146 0 773070.551 1123028.807 288300.8394 760544.7624 3863861.718 1202419.994 707005.8704 566697.5588 722237.9554 474560.1128 956589.5868 791099.5407 328363.4409 542398.8866 693745.7708 605299.9497 464175.5729 709697.5573 0 0 0 0 0 0 0 0 1065291.241 0 0 0 1237418.257 886827.5613 0 2318960.256 0 301160.7633 609907.3768 1382223.618 455630.533 0 0 1158298.722 737029.9038 0 0 1005128.258 805651.9617 497922.0585 0 1568095.47 660224.7998 683836.0284 1420619.943 238655.4973 0 1148229.441 2111252.909 883265.2258 832824.1672 92680.57992 823291.5457 0 0 0 0 0 0 C07852 Propiverine M+H Unique InChIKey=QPCVHQBVMYCJOM-UHFFFAOYSA-N 368.2248 105.8 3 368.2641_11.2 603878.5746 669129.0815 584150.773 622061.1306 1462727.708 2091771.734 596266.7783 606130.5413 619110.1636 580535.2732 2671763.863 659401.8098 577402.8694 605562.7931 627285.0204 641215.1177 588484.2992 517762.8395 589829.082 594220.5135 589754.0808 622584.2089 643133.1635 2394738.046 2395189.707 1438147.162 715198.0273 620270.4765 734229.3102 618207.9431 589390.6558 604996.9751 646932.306 586683.167 3607108.722 2545891.692 633871.0648 600895.6218 510409.6872 1133895.903 1420390.348 1262326.111 608515.966 641172.9295 1758118.62 1693593.585 578954.7328 586196.2106 1166395.144 748189.5889 668347.2448 596834.0967 763100.0177 763841.4999 843805.7949 770135.6078 872950.0051 1653081.838 830872.3087 741011.4654 1664336.827 723677.4551 878236.603 796807.6106 843433.2528 3116016.839 2556172.095 775223.0706 1932433.305 1882925.35 722490.3633 1684237.466 810892.4266 795859.5323 1132228.454 1793176.681 2398836.891 802149.0092 762481.5156 754668.9387 585196.7892 815951.074 758525.572 734613.9308 680076.6587 719910.3554 605122.1278 700402.3256 458894.2342 728724.7822 628439.9659 741575.4241 708696.5314 839525.678 824965.665 687857.8474 661712.4976 777175.583 746969.9489 664154.9627 817660.7317 775429.8149 716541.7431 858041.464 769419.4635 2587116.175 2192378.419 4417494.893 799036.1527 901537.742 885401.2947 747081.6927 861857.2403 855926.575 1205478.615 995489.0979 644124.4268 802635.7689 570637.301 1883865.667 845252.2934 820588.0531 734846.6614 768658.3232 747520.4245 735686.5719 771620.9081 881873.1213 912052.6513 849903.8584 913940.8469 629720.0086 768896.9238 1511094.729 756404.9733 558896.8735 758882.1138 587181.7964 873474.0169 1234756.409 827044.9219 898230.3084 835688.1224 757524.2433 731386.725 700563.6538 675370.1979 624740.4613 682339.7388 671312.7178 1178191.709 518719.9459 604089.8727 658678.7532 1116055.071 722158.0071 715270.0197 697079.67 1970488.844 690628.5573 2158237.178 634786.7433 676896.1125 0 2609815.728 1867603.285 2633468.715 692875.3413 673340.2778 632913.8988 607180.5119 642529.3373 2971364.005 1730693.946 2996915.929 1352624.805 1632284.123 468165.9938 584369.9373 560462.9802 571634.2276 543112.0279 1752789.158 711280.4571 708049.525 625796.1981 596585.6455 565170.79 526840.1507 565139.8469 530969.744 C17995 Istamycin C M+H-2H2O Unique NA 368.2641 11.2 4 368.2643_243.2 694134.4802 689666.6903 940498.7375 507202.5501 759306.9361 677032.7081 689268.1049 617190.3972 854496.7207 1211951.079 817740.4844 962330.8174 563207.1851 851554.7044 918061.8337 814536.1283 886481.6866 832865.3584 695391.1463 624809.8258 755584.6683 573422.94 573355.6186 1253574.938 554997.1804 727655.9057 433125.1475 856935.4295 840125.0272 754397.817 694350.3362 1162062.362 706993.9358 692500.2444 601174.6723 722832.6303 783272.285 1120141.078 877852.7932 950146.3569 694475.7178 419665.1423 256247.9708 729857.2085 702148.9323 792004.1196 676665.4681 406906.847 822266.3345 999540.7437 1083816.957 566852.535 523175.0786 478547.9512 567837.6415 827202.5183 759124.8313 671076.0272 1002922.9 943834.5509 781253.9695 853334.8998 1075814.014 1078054.181 885033.8738 1060111.262 717329.3213 1242765.401 687306.7679 857377.4444 549311.0036 1036045.414 533497.4353 746340.3527 808918.7746 625365.5404 1013830.586 488213.785 378338.333 910130.2506 511558.3603 686475.0004 774183.6238 179674.1195 558596.3892 626039.781 530137.5071 666231.6743 774462.5977 415810.7139 432332.0255 721731.3749 916990.5605 976089.862 470135.2449 676341.096 939510.1332 463204.0659 768364.1603 742854.1084 650011.0518 810436.7453 580568.8413 648510.1698 1063653.901 772230.9861 1094020.965 396329.2349 1104559.579 618468.1215 729614.339 1022834.728 951401.6398 722282.0142 870556.0623 834356.6283 714999.1215 552162.6864 769785.642 244512.7591 538745.2704 593664.3308 891233.8176 989009.2707 998920.4062 373479.5567 368866.9241 923071.7958 477424.1356 580925.3703 372814.0771 504562.3571 968397.3218 1157735.849 471346.7681 445884.2947 715389.6351 618467.8125 753092.7316 917717.0639 398708.7724 932810.5369 635015.5161 1163483.566 1101016.225 777816.1958 306238.8011 1043046.878 1006153.377 943670.0585 682858.6594 614582.6504 439945.1438 515325.951 873647.1713 766649.9943 939504.126 1433210.889 849786.5156 718845.7681 713850.3342 605155.5317 603679.7208 0 0 313972.9007 724247.6258 659474.5861 561795.3921 918918.2469 792223.8663 633790.1611 359685.4793 481940.3798 809795.0517 454190.8826 687441.2914 958050.7994 609573.7517 674196.5529 668320.5931 550688.7191 1057163.638 709688.6537 794079.5258 769609.7658 517429.2916 610483.3331 606882.2128 1063544.527 803205.4585 C17995 Istamycin C M+H-2H2O Unique NA 368.2643 243.2 4 368.2793_22.7 21701890.95 19035514.81 21115878.58 21036536.98 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19035348.06 18757773.12 17106525.14 17837263.51 30516511.6 30922165.33 2007853.876 1980434.354 0 0 0 2051901.365 1969121.952 0 0 0 0 0 0 0 0 2006656.917 2039231.772 2029368.339 1999115.316 0 2045712.173 1996456.195 2108221.309 1965989.975 2006382.726 2008245.277 2017726.104 0 0 2101910.318 0 0 1981656.17 1961972.325 2030272.368 1983211.068 2132144.029 2017319.024 2050322.948 0 2877653.973 1992344.28 32121554.95 31147767.48 19269711.98 19436472 32350947.64 32088949.01 1972988.239 1966169.749 1960758.938 1991283.322 1977825.445 1965940.592 0 0 0 0 4534582.674 2693637.838 0 0 0 1987089.226 0 1974539.675 2917044.856 1991628.955 1965398.064 2016957.927 2010688.133 1985974.28 1960864.265 1992542.737 1989398.826 0 0 2033175.414 0 0 1975690.442 1997814.061 2049010.736 1991044.676 3486532.64 2011367.538 1986715.6 0 2168347.476 2046016.038 32562038.77 28496887.01 20406570.68 14429988.51 22991205.73 23145504.42 0 599388.4577 0 615765.1216 630846.2474 622511.799 644864.7082 631952.4983 0 0 0 0 0 0 901465.5125 0 0 0 579889.8003 0 756194.5025 0 0 911206.7467 0 0 0 0 0 0 0 0 0 0 0 0 655210.7483 902596.2545 836673.6652 21306813.08 22008725.73 16007141.66 33124077.09 C05476;C05483;C14594;C15368;C15403;C17496 Tetrahydrocorticosterone;3alpha20alpha21-Trihydroxy-5beta-pregnan-11-one;3alpha17alpha21-Trihydroxy-5beta-pregnan-20-one;Tetrahydro-11-deoxycortisol;5beta-Pregnane-3alpha17alpha20alpha-triol-11-one;Pregnanetriolone;(3alpha5beta20S)-31720-Trihydroxypregnan-11-one;3alpha11beta17alpha-Trihydroxy-5beta-pregnan-20-one;Tetrahydro-21-deoxycortisol;(10)-Gingerol M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4 Multiple InChIKey=RHQQHZQUAMFINJ-DSCSGEDNSA-N;NA;InChIKey=UPTAPIKFKZGAGM-FAIYVORSSA-N;InChIKey=WKFXHNDWEHDGQD-ZQRGSSBZSA-N;NA;InChIKey=AIULWNKTYPZYAN-UHFFFAOYNA-N 368.2793 22.7 4;4;4;4;4;4 368.4247_24.3 0 0 19390.61195 0 618998.1335 441642.5115 1210296.649 0 0 214424.7192 0 163898.5096 428090.8042 0 1117491.156 998417.9108 0 0 1313842.795 0 189798.3057 0 124654.189 480168.2472 204230.7278 233558.1544 176984.4702 0 858773.7588 0 0 210996.938 472477.0227 336380.4412 286759.055 0 420392.1965 0 0 0 0 0 137540.1994 0 269367.4612 104291.8214 0 0 0 0 72117.71759 1729646.55 263193.2104 314855.0821 0 130281.1374 403128.7147 0 0 0 0 0 0 0 0 0 369835.5825 513732.1828 843895.3449 299463.7558 0 0 216366.6342 145765.1567 202636.9811 676089.7992 0 0 0 97416.91804 0 0 0 576799.4466 0 0 0 205290.3853 0 116206.9386 0 252844.9061 211624.0315 162172.6361 66700.17718 59160.82923 0 319260.5313 0 0 631193.1899 462426.6486 37509.60165 0 49703.924 36824.23989 0 0 0 0 0 0 1885491.478 1204097.207 0 1231081.034 0 0 0 0 276168.0992 489025.568 0 2629594.652 931051.5267 0 165689.2323 0 0 0 789967.5326 95690.86047 0 0 39888.32999 506199.2348 1352540.18 1591699.51 0 141518.8528 429641.1336 519449.1094 0 0 0 339242.0341 213257.0785 196922.0401 314655.0735 374431.1502 245737.7112 256130.6671 437692.536 230443.556 1038914.447 275792.9682 0 0 294531.1571 298289.3431 2968289.435 209423.7499 298665.585 0 0 151261.2978 964931.8414 258073.79 299889.3856 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202612.7655 283583.6281 238252.0314 228428.1128 158154.304 152599.0469 158701.4688 310289.397 - - - - - 368.4247 24.3 4 368.6931_58.8 0 522014.397 335359.368 370576.4279 0 577817.8883 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4633226.843 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4905406.735 0 477532.7296 304614.6962 698183.25 1031357.031 683432.1129 240341.9227 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 495879.7014 3907790.276 824623.0528 984311.8898 617703.8337 687046.901 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3069072.604 0 0 0 0 0 0 0 0 0 0 0 0 0 433889.5065 2770244.332 857778.4611 632704.3111 873749.2953 491053.8848 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 675377.8707 2529439.19 1034696.566 0 - - - - - 368.6931 58.8 4 368.7742_51.3 0 670210.146 0 510233.363 0 0 255639.775 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287737.2806 0 0 0 0 0 0 0 0 0 225670.9739 0 0 0 0 0 687641.0377 0 0 2315594.688 1345044.748 2414869.323 0 0 0 0 0 522959.6552 0 0 0 0 0 352143.9828 2513996.109 0 219382.2636 0 0 0 0 0 105766.3473 0 0 0 0 0 0 0 154439.0915 0 0 0 0 0 0 0 0 0 0 0 0 0 1483226.11 2037283.47 1265608.613 2659905.847 1379840.984 1169449.283 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2888762.094 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114678.6298 0 0 0 0 0 0 0 1117869.143 0 502846.4388 3170474.816 725576.1789 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236073.9807 0 0 0 0 0 0 0 0 0 0 0 0 0 0 434442.5431 1023454.817 0 758400.0975 1012514.55 518176.7746 810682.6819 0 - - - - - 368.7742 51.3 4 368.793_49.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 484451.8431 0 0 806167.0676 0 0 0 0 0 0 668302.7393 0 0 0 0 0 0 0 0 0 1061229.724 0 460781.2093 0 890535.3888 774478.7634 0 0 0 0 0 0 0 0 0 0 517998.2785 807822.1861 1510955.569 0 839844.4594 0 1277336.346 876769.4623 705011.6491 0 330179.8719 674512.3267 761999.5455 1466232.945 3375272.915 0 614885.4466 572262.006 255240.2337 0 778624.4033 1032233.303 789942.0774 831505.1021 531024.5863 0 2023101.618 876421.5051 0 0 1182911.983 0 565352.8462 1650924.137 741387.8757 1124344.463 559943.5809 0 0 0 0 0 0 0 0 0 0 0 1730640.148 464295.3468 0 653144.1749 0 292949.0616 235085.0886 0 0 1865252.544 0 1574346.795 1177337.553 1815193.445 1069008.959 966922.3198 384337.8716 1137594.807 0 0 818949.8614 654788.4154 1395589.27 919377.6714 619898.4211 1551067.527 0 0 0 874038.672 617925.1164 0 0 744809.9068 427215.3733 1055452.215 1177190.582 0 2086503.662 0 0 0 0 0 0 0 0 0 560921.3588 2650767.932 454694.3696 0 356296.8734 742091.2931 0 0 1481219.291 0 965451.7054 475146.5064 0 0 0 414346.4729 934954.8611 304500.0801 0 0 598876.5876 850703.1355 461184.4793 2103987.724 791399.7346 0 679547.6025 1046118.908 0 601577.8456 0 0 752598.2184 398084.2213 921592.6688 771641.5916 0 0 0 0 0 - - - - - 368.793 49.5 4 368.8336_67.8 0 3516412.142 0 0 0 0 0 976143.3016 0 0 606072.3314 2786266.707 0 0 471699.8452 605066.0062 3963669.969 857440.0523 665315.6221 381195.6088 442707.4099 293012.7663 0 0 0 0 0 322713.7367 573131.2675 0 0 0 457123.5323 459568.1495 0 0 3937213.712 958792.9197 0 0 0 0 0 0 0 0 0 5682247.899 1544178.469 0 0 0 0 0 0 1195292.14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1316907.267 0 0 0 278086.612 0 0 0 0 0 0 0 0 0 0 0 0 0 0 982753.5135 0 0 0 0 0 0 3572683.502 0 0 0 0 228105.8532 0 0 0 0 0 0 316889.6932 294860.2902 0 2645487.784 0 1252316.849 262954.8535 0 1384493.796 0 0 0 0 0 2432531.424 922990.4129 0 170643.7075 0 1376252.664 1112468.765 342210.755 0 0 0 4159719.884 0 3181803.964 0 0 0 0 0 0 1769824.079 0 0 0 0 0 705087.0598 0 0 0 0 0 0 0 307336.5962 0 0 0 0 0 0 0 444080.477 0 0 0 688345.1754 0 0 0 1229462.705 0 0 0 0 2275804.229 0 0 2197955.059 0 0 0 0 0 0 0 0 C08039 Hexachlorophene M+H-2H2O Unique InChIKey=ACGUYXCXAPNIKK-UHFFFAOYSA-N 368.8336 67.8 4 368.8679_67.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276585.7864 0 0 0 0 124189.8686 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96854.0647 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 513457.4354 0 0 0 0 0 0 0 0 0 0 0 16199.11053 0 0 0 0 0 84449.04571 0 0 0 94833.93637 0 0 0 0 0 0 1403325.104 0 0 0 0 0 0 0 0 0 0 0 0 0 1053982.475 0 0 98788.60461 0 0 97367.25199 0 1013655.815 0 0 0 0 0 0 0 362809.293 0 0 0 0 0 99750.79385 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 368.8679 67.3 4 368.8715_63.8 5553398.496 12918136.99 10345205.69 9680531.92 6170249.614 6390914.686 7323088.863 7841990.777 5207168.023 7578011.439 6277152.485 6553721.207 7513019.758 4277241.136 6792369.666 7951138.12 9528268.055 7195062.091 9004857.759 6053750.553 7365746.802 7796727.245 5385729.233 7176677.302 7176161.817 8216457.437 5488029.075 6702345.692 5944332.229 6583187.798 7635792.526 7986673.068 7052747.087 7580721.538 7839529.688 6580621.077 4415530.568 7480398.567 7194330.553 8714275.73 5780910.224 8282284.598 7487840.143 8507256.928 6708324.756 5329564.177 10553342.22 7676982.599 13533687.57 12210267.3 8176794.785 6969221.039 8383945.818 7161895.299 7823191.104 10503239.12 6761221.413 9015554.714 7950053.639 6497237.59 6854604.305 7652276.554 8370405.15 7454003.479 6749173.208 7389277.938 9240434.34 6324407.269 6341834.519 8868094.684 8042476.27 8155442.544 3542406.477 4736687.441 7274852.464 8515164.175 9077380.069 7613284.816 4859806.345 7572023.298 5724702.792 9469075.417 4127765.252 6118784.734 6779658.817 5779460.627 8172381.545 7520606.379 6787438.316 6852974.832 5782287.16 5489813.882 5662073.986 7104537.038 7206405.072 8639985.413 11717065.85 11179257.91 9565204.701 11629869.15 5394105.479 7174561.274 6416161.43 4981253.495 9275799.391 7201406.858 6994072.057 6457509.936 6296858.25 4980598.641 7743300.132 7642248.866 7844014.291 5310279.933 6059921.528 8005669.003 6228225.056 8868335.956 7295382.306 7595586.84 5615736.097 6512973.775 5715629.786 6452914.543 9373833.97 6906716.034 7981986.706 5632354.677 10850695.48 7325314.42 7562973.072 5930622.307 8851633.358 3578827.251 5280001.721 5456172.84 7168047.994 7629743.354 9591808.258 5222727.869 4804997.322 7655348.725 8522833.043 11581800.61 9800035.101 9338613.442 7845990.628 9538403.611 5541693.001 6811043.456 7029269.186 5315972.105 7582028.372 7501623.075 8515141.195 7596577.209 6450284.944 4772982.142 6022706.4 7060067.281 8036579.406 8276499.836 5139008.884 5113264.247 4362419.752 5393829.845 6986013.634 5428511.932 8487721.747 8673491.301 6658083.819 8062648.079 6113352.12 7441696.575 6399700.171 10360576.3 8865954.98 7415637.804 5472258.83 5754462.362 8539797.973 5682162.061 6559433.832 6319450.575 6005314.993 8047319.712 7270927.937 11065842.36 11458201.72 12871449.73 4636498.485 - - - - - 368.8715 63.8 4 368.8889_51.9 2510443.746 2003504.458 7194525.543 8017935.059 3252728.132 3949267.372 1184352.875 1818395.05 1700807.434 4495365.789 4135292.808 2365955.833 2584333.077 3915663.198 1949851.4 2977232.131 2037623.032 2276687.919 3709144.289 3161028.123 5622871.384 3452859.153 1361413.052 1998981.412 2859498.392 5127066.879 1474321.889 4806708.692 2062237.358 2314666.755 1696768.263 2304832.104 1861421.224 2996849.145 4114497.196 5129616.834 3271827.072 2175150.434 1818806.004 3975763.215 1571605.964 2304872.238 3786620.006 4101319.227 3292888.645 2948012.511 8207218.739 6664861.925 3523393.577 4359289.084 6928467.797 8224945.797 1315526.55 2361687.328 3750832.116 1597380.089 1779572.767 2698554.443 3507724.254 6169209.722 3068270.208 2533124.366 2814106.222 1653468.954 2132712.361 2172763.501 2875369.988 3131263.14 4608927.924 3234818.861 3031258.277 1115332.228 2493326.073 2024484.915 2460499.41 3297898.823 1043258.773 2963208.395 2244429.744 3410464.528 1457389.13 2522914.273 2284956.348 4226276.625 1226336.416 5989715.917 3095782.951 2683623.155 1926111.194 3492496.603 3608377.726 3933481.476 3078622.757 2746000.916 6911584.27 6597480.761 4687840.63 5207743.254 7671531.937 7926120.971 1857999.407 1247584.482 4213782.263 1153581.717 5275180.565 1729560.888 1796395.155 2218736.603 3983407.582 2864035.421 0 2206592.419 3893338.957 3012761.839 1595031.671 1506278.336 1710837.424 3646963.608 2696460.967 2958763.779 2213318.112 1535552.428 1720062.247 2261525.985 3198404.942 4422990.568 1487694.814 1238799.301 2150483.505 3224563.918 2283107.736 2594015.596 3452159.585 2179307.439 4161644.699 2401842.961 3216793.921 4388460.575 7308437.169 4183563.766 2645517.761 3371816.904 6491155.332 6343371.7 4143720.844 4940644.019 8040200.332 7586868.898 2252990.717 1725249.579 2441887.649 2015381.899 1857454.141 2472382.838 2409991.371 3531392.51 1595830.559 2253830.694 4133337.8 3178178.47 3372405.124 3019252.552 2344280.6 2775525.635 5982454.891 1890988.36 1939541.217 1870117.799 2174960.569 2214958.294 2692339.738 2478279.03 2179867.905 3488530.291 2669583.67 3966771.731 2516243.499 2870464.158 1954116.322 3637489.275 4405172.218 2954685.153 2120633.329 2938817.797 3026897.214 2718152.317 3008248.264 8265963.475 7520427.271 4752789.233 1643158.274 - - - - - 368.8889 51.9 4 368.9065_63.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3936067.771 0 0 0 0 2847135.196 0 0 0 0 0 0 1355737.423 1470413.556 0 1943348.827 0 2167012.216 0 0 0 0 1535302.991 2256832.599 0 0 0 0 0 0 0 0 0 0 0 0 1655164.547 0 2410654.778 0 1592210.148 0 0 0 0 0 0 0 0 0 1240156.926 2010997.843 0 0 0 0 0 0 0 1853375.698 0 0 0 2260375.067 1110749.701 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1766501.585 0 0 1841473.163 0 1702226.107 0 201757.1722 0 0 0 0 218554.339 0 0 0 0 0 1042905.806 2302566.774 2592460.907 1476278.31 0 0 310865.3734 0 232860.6356 0 266020.3764 0 0 0 0 2532814.344 5367277.765 193224.0103 0 0 0 0 0 0 0 0 0 0 0 0 0 1279894.72 370601.2638 0 2204711.982 0 1620309.947 1455933.377 0 1564989.608 2080922.873 0 0 0 0 0 0 494121.0054 0 0 0 0 0 437978.2134 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 368.9065 63.1 4 368.9099_79.5 920848.7984 0 0 0 3520221.012 3361725.399 1934747.19 2851695.604 3028561.675 4642640.78 4862443.519 4141271.033 4333556.461 3873073.114 3120020.728 5828144.266 3753955.785 1987308.037 3974463.657 2823637.976 3542832.053 5816322.433 2125866.366 3983936.779 3246855.074 2845046.377 3542092.061 3307469.298 6009515.727 4075223.065 5305817.758 3989584.265 3694228.023 4589646.335 5049059.139 1991994.45 3248626.774 5235512.389 3183999.164 3743190.123 4617101.266 5211646.114 5287855.213 5411301.802 3177984.434 3467225.956 0 151247.6496 0 0 255522.1178 0 1491332.653 1768648.235 3673594.344 2657342.849 3318908.27 3330087.259 3266127.045 4777149.75 3871597.506 4193288.04 5818117.98 5678375.489 4072857.843 2828366.837 2481601.349 3978248.549 3738263.62 4336069.659 3690090.065 3493849.31 1496236.244 1554805.951 4055308.366 5087682.197 4127126.457 3305184.856 3321641.231 4450405.206 4213602.036 4623542.443 4138789.493 5968925.519 3787846.69 5735602.488 3892609.088 4716240.14 3368050.329 5176824.34 3378642.805 3675449.79 2716187.984 2752797.689 0 0 144995.2139 0 676848.9358 761968.4892 1581621.03 1481436.563 4012770.639 3123940.895 4654735.998 3364790.641 4009600.348 4145871.366 4330742.781 3006530.42 5303315.112 3681484.435 5228399.016 4072368.757 3284285.915 3836533.303 4016305.483 4042410.428 3977982.386 3991191.877 1526267.556 1514978.644 4015290.333 4029242.122 5495285.172 4097151.273 4201002.827 4101852.171 6709144.519 5373849.494 4390862.792 4366074.807 5363201.848 3065692.877 5812695.523 3212304.261 3597212.233 3791159.503 4310989.357 3069774.067 2457095.849 2381792.678 0 1024967.476 616864.7069 0 0 0 1874970.391 1853157.727 3780348.07 2625625.964 2740552.971 2569213.602 3906545.778 3892436.979 5226021.26 3850289.712 3416915.367 3864383.075 5237886.917 5466810.548 4041615.072 3586179.146 2398394.256 3696824.726 3457024.671 1792569.423 1833818.468 5425454.411 4445082.147 4234866.157 2242204.376 3543286.738 5033616.619 6905844.36 4409443.047 3260216.076 7305126.328 3476400.592 3932945.708 4017334.791 4220522.592 4028816.461 5209590.528 2824773.859 2726182.713 1173548.484 0 921198.4124 2307962.036 - - - - - 368.9099 79.5 4 368.9198_68.4 1186564.016 0 0 0 1286521.157 1952951.587 1428438.142 2186501.924 1875690.443 946069.5366 2043585.883 2954022.332 0 2894234.95 2109300.172 2611869.259 3303797.251 1358803.693 958391.818 2201381.84 2127471.787 2388424.011 432104.1954 2051689.529 2371134.636 1634290.997 1748566.407 0 2190604.199 1738802.669 2196849.125 1710419.151 2179157.644 2418874.121 2384825.05 0 3163541.417 2443488.533 1895795.625 1576901.71 2134875.155 2631715.359 3263902.483 1987299.586 2300493.859 351153.7913 0 2348520.152 0 0 2723918.778 1119333.98 1057224.303 804309.7438 2954256.648 1954533.642 0 1803678.531 1460620.801 0 0 2395766.377 2093313.124 0 2554473.546 2488491.754 0 2524193.663 0 1896774.32 1700642.912 0 987404.0715 526110.4269 2395318.13 1849682.401 1961292.131 2212292.99 1541806.201 0 2246753.202 0 4424590.256 2263705.086 2585555.342 1643737.578 3436246.771 1977785.094 1958177.584 1562513.905 2223680.791 2307189.68 1396130.592 725276.1523 1130038.738 1647516.031 0 0 996870.8501 1182973.446 1191635.257 917651.7349 2558586.913 1688081.009 0 3136116.829 0 2546445.178 0 1628834.044 0 0 3769921.534 3745099.717 1641670.654 2252831.983 0 1964212.54 1635524.045 1442028.84 563435.6192 901131.4301 2316650.361 2333002.369 0 2815612.491 2329482.431 2043761.523 0 2633111.881 0 1936281.691 2081415.579 1383514.075 2734406.77 1551850.533 1760120.365 1620169.206 2324317.02 1507562.464 611435.965 1693853.196 0 1118983.577 0 0 0 0 1007569.501 914292.7998 1951366.385 2081037.62 2046893.032 2807038.241 2052972.993 2253385.108 0 2655885.636 0 0 3628431.568 0 2140859.396 1556404.799 0 2531821.847 2684895.125 488345.4125 752533.7899 0 2890824.546 1764088.143 1561043.706 1820922.28 1466744.856 2160787.247 2098026.031 1188209.353 1581228.279 2184598.387 2309901.303 1476502.289 1982378.738 1789610.081 2297068.291 1526341.029 1144705.266 0 0 0 0 C14301 Dicofol;Kelthane M+H Unique NA 368.9198 68.4 3 368.9585_17.8 57735.84396 2927258.001 1909383.811 1552958.986 1197062.988 585626.739 11502.60826 17275.43215 36461.70709 0 18260.55011 0 19932.14661 35723.60378 48010.4589 29537.45511 44733.26716 29682.69057 27555.45659 0 0 0 729731.852 14865.56898 2475923.024 1333926.913 0 46557.45075 319213.9222 27963.71692 14115.21296 8053.06172 0 0 0 4317.945331 0 0 0 10694.25608 418078.7593 0 0 422359.5297 976248.0633 0 750299.906 1174429.291 2207498.149 2915114.417 1447284.866 2306177.723 39955.18585 37603.49173 77276.25368 64867.99746 381037.7832 63766.79004 894749.0962 0 0 56547.31347 0 0 62762.19343 0 0 47890.04989 59888.80093 53437.53614 0 54605.28035 64275.39921 66111.47209 64514.58888 67758.06312 109551.4324 83923.70076 78480.92816 80930.47969 68164.29599 60762.97295 68408.78367 32683.6641 301836.0848 54099.63184 54038.23723 451750.0405 62622.88688 63720.822 51956.11843 66864.10147 572819.592 67097.21401 1598099.016 1611231.23 2675782.949 3134792.099 1345512.033 632123.6768 92092.29099 350703.7673 106770.917 111675.6795 1654705.565 119579.301 0 127929.3504 117902.0598 139732.2812 0 0 124795.1101 120829.7612 124262.6657 103427.9915 0 0 97788.20809 0 112889.1575 106653.0363 113180.3922 0 108070.5767 107953.5215 94046.56841 129486.2344 112291.8291 0 107246.4023 0 309566.203 107995.1264 111562.7517 113624.8388 115165.2129 110380.9727 125475.1531 872428.3105 112372.3974 581984.5824 217727.7122 728117.5455 3456006.161 2920136.49 529257.5055 134084.8803 128860.9797 369058.6431 113584.6247 135337.7555 120524.715 109319.2605 126305.3861 135842.9836 0 118294.2347 136048.0202 0 137846.3379 121437.1843 121524.9762 0 599161.5609 115355.7552 0 125281.1474 548663.1001 0 143278.107 121767.9615 113199.4731 0 0 0 0 130222.0372 173987.7097 122138.3866 1486846.115 129472.1245 137762.6996 899892.2035 141407.6678 421708.0995 608138.0455 132209.721 218555.4035 2842363.827 0 - - - - - 368.9585 17.8 4 368.9756_66.1 5895807.805 1947523.976 4367034.97 3555524.463 2870364.619 1902865.243 1722029.205 2172169.907 2713789.813 3852197.738 3863794.594 2023860.503 2293237.163 3167931.495 1813075.899 2295706.833 299203.195 1606221.088 2974590.44 3408159.083 4433870.856 2162491.57 2015743.405 2430055.816 2316538.462 2470639.013 2349297.799 4575808.568 3049099.05 3023308.936 3040106.418 2396138.223 965579.8974 1177787.144 3956319.747 4073995.419 3995203.242 0 2098614.22 2181911.611 1836858.378 1896820.09 3061660.962 1739343.325 2364776.451 2706608.92 3006097.011 3441044.074 1737388.674 1357910.888 2319969.253 2517739.229 2894401.915 2088483.688 3573637.359 3015586.449 2872679.27 1610111.35 0 5812215.168 1777940.603 1292590.621 0 1976832.577 2551856.578 1907777.2 3400113.162 4275117.316 3416558.944 1767600.313 2993074.932 777861.1237 2109412.438 2369117.856 3105645.906 3680207.884 2675224.007 3544038.969 2317609.752 1938711.441 2225205.441 2741443.211 3589674.685 3410919.243 2708470.877 3494951.886 2899178.252 1928398.353 3073296.718 2956918.653 2284671.944 1555259.016 3190524.756 2966386.789 1952294.685 1956315.63 1140723.364 0 2598906.689 2299420.551 1806665.151 1711235.879 3827587.28 2337135.445 1608339.813 1564791.777 3149806.232 2398529.468 3858530.468 3871155.933 0 4067459.331 3003736.918 4241066.345 1803524.247 2485913.197 1867188.841 3171575.587 3535219.41 3566572.484 1835403.792 1865950.839 3697012.385 2091130.324 1801815.981 3076715.738 2992980.238 2919081.998 3049109.805 3618623.564 2805840.611 3098153.257 2350003.896 2423077.456 3953896.907 3080975.114 4117478.163 2770949.756 4358747.262 2255367.398 2018381.237 2635688.419 2279259.568 1573398.888 708791.1505 1552869.879 2448596.003 2404214.766 2246944.78 2122404.779 2666551.972 3232576.028 2583872.909 2238996.782 3362645.134 1531041.867 0 2702495.849 2102900.95 2975486.785 2672523.296 3208430.954 3136736.609 2948457.382 3316006.51 2181591.914 2405474.06 1810402.197 1905554.858 2205682.014 2524317.47 3100017.957 1872498.443 3699023.799 3454955.053 2855433.929 2116032.252 2023733.157 2715911.71 3294353.249 3227550.528 2651033.109 1476411.379 3271467.185 2516167.517 2427524.963 2297102.081 2211174.089 2666840.804 1475461.709 8170216.145 - - - - - 368.9756 66.1 4 368.9945_117 0 8535972.555 11105881.14 8525356.092 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5114989.272 2570589.784 3876163.829 3551616.539 4738274.771 6643317.317 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3084396.163 1555419.817 762975.2142 2648164.118 3563629.932 2674564.25 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2776213.106 2320515.768 2922275.269 3304762.093 4804489.579 5317945.504 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3371803.579 3149724.208 3275967.065 1433356.871 C01269 5-O-(1-Carboxyvinyl)-3-phosphoshikimate;O5-(1-Carboxyvinyl)-3-phosphoshikimate M+2Na-H Unique NA 368.9945 117 4 369.0454_78 4210320.263 1936658.101 2016644.038 1563456.036 6646458.129 8338849.432 2764679.751 5021769.02 6873673.353 8261323.178 0 8300768.775 8848069.298 5907650.225 3825857.36 8583014.497 7554932.729 3986125.823 5454084.92 4695912.228 0 7644273.821 5117829.476 6690797.056 0 3038751.933 5938462.134 4651717.571 7751036.972 5761538.169 6257322.739 5985532.359 4784377.524 9085063.845 3477255.092 3116926.394 9406533.848 9647450.776 4128975.421 5991796.428 9039093.335 8184373.884 5931668.564 5894628.091 4574698.923 4770564.098 0 580135.471 1094513.181 0 2021251.817 0 989547.3497 1891596.866 5469478.578 2585261.477 6587083.627 6335924.866 3969777.403 6006103.147 3825050.798 10076168.02 12738362.85 6083476.702 5982318.474 1354414.529 4732690.53 4210328.092 7007803.027 7255561.336 2996259.191 2402417.371 0 0 5464511.279 8805100.744 2232196.618 1424296.648 2288694.567 1896520.186 2400457.168 1449747.226 3903116.939 3672897.288 2074986.204 10926864.46 4977537.923 2079038.962 2228780.546 7369088.695 3138803.432 4092133.28 3172884.411 3334394.612 2481662.757 0 1009535.748 0 1166935.157 1494003.101 0 0 7772655.937 3953852.043 7075731.316 4837925.122 4444626.311 4372734.531 4732324.559 3309221.872 4323549.183 0 3810896.57 2577980.714 1528829.444 3852964.503 2913341.647 6649783.068 3762137.186 2689698.155 0 0 7080219.039 4506155.48 5686107.146 6281524.353 2301287.202 6641595.179 15684977.22 5094554.213 5330764.442 5769522.21 0 3207904.195 8155634.256 1335381.127 2537677.632 2102509.764 4752887.66 4370535.173 1424940.883 2076628.072 0 0 0 1161830.842 0 2195082.119 0 995557.4416 3384330.586 4354369.957 1019940.269 4962117.988 4846169.714 6957805.5 2827907 6192424.884 4164446.115 7320426.28 4780417.528 12036159.17 4713194.668 3818578.737 6002347.322 3182333.102 3314173.888 2723023.929 4221519.926 5957757.61 3824274.716 5126905.422 0 4044020.091 3952995.484 8214761.597 2218109.361 3954965.147 8642807.805 5535331.46 3757793.364 2098468.305 1814632.698 3632090.135 7079290.399 799139.2387 0 0 1230448.187 1116963.736 4638258.95 - - - - - 369.0454 78 4 369.1242_94.3 1559256.745 0 0 0 1698783.381 3565328.926 721679.4807 806182.2319 1096121.667 1398092.18 5648450.095 4063421.311 2583915.138 1096888.394 1322845.832 1623153.767 3712510.14 1074213.184 886380.3696 1119623.966 4341835.219 2727329.131 2007121.541 2134253.172 4506860.185 1742777.328 2462423.107 1377515.557 4817539.746 1312338.442 2174332.218 967933.4174 2630892.779 2577667.432 4589810.337 2174595.738 1521724.797 1561946.054 737343.3824 1305515.446 1138500.309 1797776.208 1451756.27 1061827.751 1127777.454 860334.0979 0 0 571199.0923 2311997.458 3075349.42 1455368.712 1885111.226 3324039.415 5465179.274 759999.0201 6130849.207 521583.2925 767373.5448 3664345.39 826028.4253 579936.8409 242129.0249 710603.7286 991232.0326 3082643.396 2187669.846 2216599.759 1695734.407 2045408.335 1622541.989 1204731.649 1985912.042 1516202.456 1062907.938 1725177.454 1133273.629 942934.8649 564961.213 743797.2022 890832.7994 2668698.8 1521486.199 1948991.322 1360503.56 3382073.667 1225252.947 1965463.18 871794.403 2200168.465 1291791.14 2046527.32 3155660.23 1934231.842 3979302.379 3222922.779 2523117.13 1580428.575 1644458.981 2181813.047 731303.7956 759810.6663 1932499.358 250619.7102 3702031.426 985721.9528 1276339.295 523064.7509 826106.9221 1705818.445 1571509.11 148131.1939 2276382.714 1637159.888 1445217.055 713213.6008 1049863.154 3475010.709 4371258.828 976762.9191 780643.0287 786715.466 3340166.692 1290668.407 1350807.151 3992375.244 793129.1904 1339287.475 7327690.981 5162685.313 1964122.823 2645095.942 2371523.665 650551.3107 6226136.907 840131.3488 2900479.101 1341053.265 1591709.844 909816.2393 3845108.871 1985966.681 1764181.012 1566850.294 2078413.938 1455152.072 1328002.537 1568772.495 792336.5601 490211.0729 418222.8715 0 439765.874 0 3892733.493 2091880.403 1348406.586 4837539.503 1854762.225 2969960.053 4053343.565 2904922.398 1283291.552 697677.5299 369023.3392 3158475.991 1611803.626 548202.0882 535816.7331 1551768.362 1123887.697 1931248.077 825736.9128 3031150.454 5120020.074 3755133.103 2076429.686 1729104.657 5344985.037 2262994.94 3944481.508 2080489.861 1494508.664 863786.1358 3241962.965 1930727.658 1773260.327 888875.4697 1110185.364 1394164.984 4876751.449 C01250;C11235;C12121;C13546;C15439;C17366;C20708 N-Acetyl-L-glutamate 5-semialdehyde;2-Acetamido-5-oxopentanoate;Diclobutrazol;5-Deoxy-5-aminoshikimic acid;Olprinone hydrochloride;E 1020;2-Methacryloyloxyethyl phenyl phosphate;Phenyl-P;(2S5S)-trans-Carboxymethylproline;(2S5S)-5-Carboxymethylproline;Robenacoxib 2M+Na;M+ACN+H;2M+Na;M+2ACN+H;M+2ACN+H;2M+Na;M+ACN+H Multiple InChIKey=BCPSFKBPHHBDAI-LURJTMIESA-N;NA;NA;NA;NA;NA;NA 369.1242 94.3 4;4;4;4;4;4;4 369.1454_42.3 1803905.572 0 11792948.94 12750554.89 1005446.956 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12659765.48 13516354.44 0 0 13135842.75 13785253.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14096056.75 14730790.21 0 0 15231578.75 14969168.75 568880.1349 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2682454.998 0 0 0 0 0 0 0 0 0 0 0 0 14883358.4 14833702.04 0 0 15464574.02 16192647.21 0 0 0 0 0 0 6795378.353 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15525560.23 16171619.25 0 2917223.202 C07104;C07143;C07484;C12220;C17839;C18829;C19147 Loxapine;Mesoridazine;Zaleplon;Myxochelin A;Terrestriamide;Ethofumesate;Piperonyl sulfoxide M+ACN+H;M+H-H2O;M+ACN+Na;M+H-2H2O;M+ACN+H;M+2ACN+H;M+2Na-H Multiple InChIKey=XJGVXQDUIWGIRW-UHFFFAOYSA-N;InChIKey=SLVMESMUVMCQIY-UHFFFAOYSA-N;InChIKey=HUNXMJYCHXQEGX-UHFFFAOYSA-N;NA;NA;NA;NA 369.1454 42.3 4;4;4;4;4;4;4 369.1882_11.5 133981.6225 0 1034556.212 1831354.479 117515.2419 116568.1449 88037.32205 78890.24306 0 106990.6736 146569.7915 0 111461.9547 118936.4726 81543.69473 0 0 119940.6237 117905.9889 112097.4489 114695.6021 98123.01312 154859.4507 62647.83609 77296.53359 85532.64976 3424182.687 90109.70028 117798.0251 130040.0662 70659.97859 81845.20338 122523.1235 87969.73496 94267.33046 58041.52709 115127.8961 155194.314 0 0 443851.1752 54789.73949 71466.19604 46151.46549 67420.62584 60133.06962 0 0 2156183.893 204061.5644 0 0 141106.3125 179368.1974 0 241002.4144 189356.3343 143817.135 105386.3148 0 237247.5323 244021.3147 120454.9522 0 0 287485.4907 284907.5901 257654.6567 2522678.491 192977.3122 338017.4489 0 274642.4779 245175.706 227473.5111 0 323648.1251 207657.3329 191406.1483 230139.1532 0 309958.4714 268131.9203 248456.1942 185851.9087 149140.8892 253449.6078 284688.8909 294623.99 253357.2827 249000.323 353516.9368 171768.0725 266147.2577 0 0 1767485.896 135365.6016 0 0 160371.0192 160550.1046 1029665.788 189538.0923 199175.9897 960455.9483 5034583.369 0 181050.1114 193074.8896 160068.0156 157896.8135 657963.8593 0 101933.7464 151348.8317 0 188111.3697 190114.8525 139996.3166 186841.416 175567.4934 147702.8089 166465.1888 215511.0144 140057.5827 170351.2857 0 2852422.535 156962.9915 0 144664.7338 192454.3283 211772.2609 175263.7968 196715.6452 203684.1727 0 159684.0633 191479.7547 153267.2074 169193.0525 99978.50016 0 144260.2671 637296.0662 0 0 93811.84109 101346.5411 146974.9898 129121.5269 138485.4252 159823.0271 0 0 66737.94644 0 134516.7484 0 145893.4078 132237.187 71163.7537 100895.8396 0 0 56541.33315 151443.9385 135972.7307 0 0 0 50525.38207 0 0 0 0 762968.5213 140123.1093 72372.72995 134798.9444 64909.25566 0 1347374.207 0 140108.898 79471.61651 0 0 1007122.848 4557441.142 C03300;C16431;C16449 O-beta-D-Xylosylzeatin;O-beta-D-Xyloxylzeatin;trans-Zeatin riboside;cis-Zeatin riboside M+NH4;M+NH4;M+NH4 Multiple NA;NA;NA 369.1882 11.5 4;4;4 369.2396_39.2 2971930.395 5119775.121 0 2152207.579 3125819.394 3014454.487 7143258.305 5956600.226 4432324.284 6723882.933 6182608.006 6494256.011 7674802.353 7546698.075 9488080.568 7035408.516 6850131.481 6641888.609 6879967.668 8847187.228 5875709.707 6314408.024 6436812.654 6015930.755 3655481.287 4384599.095 6099348.319 7506519.234 6516189.288 5000677.893 7694905.99 8473395.663 6882964.331 10236485.87 6421896.567 5541899.971 6155762.796 6806789.736 9751774.596 6632392.205 6116019.122 6966501.641 5513536.528 6213347.306 2789283.928 2083503.236 0 3189247.548 3807598.01 3077303.307 4030297.311 234304.1091 1651753.308 3312219.67 5924387.79 6854465.297 4485102.378 6276964.437 6404602.082 7618444.183 5142425.539 4213098.049 3758964.889 7584885.244 5328395.463 5864348.443 6561695.56 7778277.994 8719878.02 5702413.975 7388747.232 4661666.365 3588356.301 3047941.89 5785544.241 9395536.805 6359893.737 8248756.083 4688408.028 6003229.531 8139388.843 8677604.769 6293925.154 6373358.036 8652606.196 10944305.87 5919066 7435207.387 5445252.265 5859453.23 8269730.041 9020447.488 2129568.15 2559487.26 0 2500878.18 6660672.892 4598665.669 1619810.049 2049368.174 2466002.816 3119756.323 6507195.087 7266706.846 8381881.776 6907530.699 6664264.285 6852025.043 4761921.271 3171290.693 6484333.354 7306557.624 5600553.019 5471721.395 8480033.303 8283396.787 8752108.35 5895543.624 7582831.043 8419281.752 2511941.743 3020176.356 7288057.331 6404605.999 8974533.55 7747772.109 6458475.558 6916083.824 7944804.194 8404265.133 6331243.087 8794061.181 6894101.449 6564194.475 4640486.326 6717162.758 6748568.381 8686832.926 8445976.228 6003203.436 3005829.528 2739673.352 351758.2426 1241690.426 4441268.106 3696106.977 3001985.926 2441247.042 2986311.011 3961908.71 7043076.529 6233250.944 7760861.876 7083084.454 8569241.073 6510748.312 5399754.835 3338532.117 6497230.215 7065631.907 5459150.156 5047727.992 3484502.158 2226954.606 5762456.186 7515983.275 8205708.189 3954541.967 3427281.09 6929117.871 7232332.686 6788533.027 8002088.393 6992156.559 7006611.726 5878107.797 7613646.87 9380488.764 7475834.945 7226935.969 6916670.401 8813727.724 9093767.946 9303954.395 6454225.844 2921884.774 2609429.387 1518390.841 1189626.693 4469906.096 3022876.059 C07706 Perindopril M+H Unique InChIKey=IPVQLZZIHOAWMC-QXKUPLGCSA-N 369.2396 39.2 3 369.2482_30.7 0 0 0 0 801122.7583 763896.3537 1511143.061 2596614.35 6282276.032 2827927.358 4705714.742 3842479.789 4877583.541 2556531.081 2718110.062 2614564.486 1848803.266 3416417.526 4204096.178 2688000.694 3813920.029 3089763.37 0 6005031.386 757267.3514 940333.1937 7612229.221 5273120.302 2560008.677 3747032.872 4411956.582 4571774.14 3896538.956 4530874.981 2392485.276 4214708.301 3512363.027 3106915.938 2243553.84 4344605.264 2750679.036 3315689.672 1809744.093 2562491.603 929998.4018 1078437.777 0 0 0 0 0 0 0 0 3237358.102 1274431.363 1294104.519 4163095.642 2062442.289 2387421.053 2931100.044 3176505.588 3896454.113 2259922.584 2577670.059 4145281.142 4660104.158 2360528.839 7783865.573 2982325.619 4984369.73 4316792.244 0 0 3869902.825 5026508.038 4605117.701 2206160.706 3232879.825 3936622.162 2801154.708 3325724.676 4564758.55 2742215.122 3423381.468 8522208.402 2592405.911 6097915.908 2788998.729 1948807.484 3060167.84 3802915.181 125193.8856 0 0 0 0 2848912.599 0 0 0 0 1944451.846 3466527.44 3664603.064 1503313.549 3424858.943 6517053.847 6107800.646 3451406.7 3695819.784 1332177.843 2764004.792 3436860.043 4620484.561 2766151.523 2938932.177 5103891.092 5784055.489 3301345.138 0 0 2414195.669 3495196.937 8161428.109 2814169.917 1998038.478 3384605.164 3289758.524 3921428.735 4134034.689 4427256.823 7276036.54 6208154.884 3079644.483 2297545.537 2027788.838 3443581.446 3200224.568 3774694.389 0 0 0 0 0 0 0 0 0 0 3290807.856 1901570.578 2800605.776 1629186.383 3492115.6 1485712.889 0 3158467.358 4539586.851 4618498.716 4812123.932 4099855.525 0 850798.4291 0 4107685.479 4007686.638 0 0 4440582.161 2942183.794 3456976.751 3629339.094 6734896.759 6711870.626 5710864.278 5183822.49 5707630.268 5207609.739 2564152.162 2469039.827 2075288.615 4334105.16 1734568.22 2273297.217 0 0 0 0 0 0 C11333;C15281;C17994;C19950 N-Acetyl-leucyl-leucine;17beta-Nitro-5alpha-androstane;Istamycin C0;Samandarine M+2ACN+H;M+ACN+Na;M+Na;M+ACN+Na Multiple NA;NA;NA;NA 369.2482 30.7 4;4;4;4 369.2494_78 0 0 0 0 845980.4184 926936.1982 174610.3866 154246.788 847024.2267 662347.3854 636734.8714 1447464.621 1256784.948 306935.0597 303466.1804 493112.0684 671654.5948 87241.40566 512960.5434 359338.0327 557914.6633 380842.6272 0 487357.2666 1020571.567 981998.6126 637190.4443 633380.1802 198201.91 904779.7885 651983.7893 599467.5127 719130.4818 599793.5677 327946.8375 1251179.121 804265.4259 1107282.149 310640.7661 731909.3219 301814.6795 679101.7773 576104.3654 462782.0751 968578.6686 907851.2698 0 0 0 0 0 0 0 0 944335.0221 325547.1629 1477737.172 0 0 805125.0866 0 1089997.614 2568277.461 0 0 0 0 1088993.176 1800936.024 1185514.676 0 1487463.355 223580.2727 246368.392 1195353.289 0 1153543.074 0 414501.6144 602883.4005 0 351817.7579 1280232.006 2483053.324 376923.0494 1964436.67 802332.7421 680097.4894 0 1416871.274 0 1433184.817 1390274.351 1105109.437 0 0 0 0 0 0 445135.6433 0 757320.0135 321436.1899 706878.2047 2315151.266 911314.1077 160362.6654 0 3235100.394 1772603.446 0 1320863.492 138620.3119 614076.6475 0 669961.0576 1097583.232 729302.4739 703584.8815 0 0 0 592015.3148 1417472.267 1294994.652 0 805826.8359 725010.8584 759279.003 1166997.51 741265.2074 1305942.32 0 1404702.687 0 525188.1528 1082149.611 0 394369.0713 937131.7607 802776.4343 0 0 0 0 0 0 0 0 662173.128 0 0 116970.5836 2273074.608 1291057.137 0 0 283284.0899 790070.4021 702686.7677 940253.7441 0 0 0 983495.48 0 0 534303.7504 1746057.934 727259.1909 0 467673.0318 909446.3295 1701958.6 1213160.583 1004596.67 0 2349480.861 594870.8824 555799.8035 505866.3803 819259.2497 1121151.896 554574.6622 397024.3673 476118.4541 0 0 0 0 C11333;C15281;C17994;C19950 N-Acetyl-leucyl-leucine;17beta-Nitro-5alpha-androstane;Istamycin C0;Samandarine M+2ACN+H;M+ACN+Na;M+Na;M+ACN+Na Multiple NA;NA;NA;NA 369.2494 78 4;4;4;4 369.2631_26.6 0 0 0 0 385119.1932 193626.3994 2149738.335 1836850.47 1567339.255 1796949.236 9096623.102 1609824.206 2367610.29 1839415.998 2918201.416 2187101.758 2419180.259 2886965.118 0 2362865.969 2553567.321 1902195.643 2589030.417 3127418.828 732636.0546 442445.3593 1309206.181 4272315.526 1729456.018 5800499.231 1859459.942 2151861.262 2566412.283 2474793.836 3560366.382 5356774.641 2736046.771 0 2106073.692 1770539.11 1463680.928 0 1324663.444 984350.761 0 254118.983 0 0 1253745.047 2286409.721 0 0 194614.8947 435522.8822 0 1916962.826 1145646.66 1841396.278 2222324.926 0 1878079.136 1779255.686 2698937.732 863593.4864 0 2850540.334 1966803.614 2081205.137 0 3190740.358 0 0 765663.0903 362988.8201 0 3061703.083 9145881.569 0 2501105.53 817811.7 0 4474642.23 0 3034650.794 2500733.822 0 2366457.899 3156916.632 2812353.182 2980572.688 0 1570359.948 403721.1204 540837.7932 0 0 3130277.229 2253035.559 0 0 1390868.232 1123516.477 1977267.026 2534992.636 1976830.714 1519034.202 2580760.881 0 0 0 0 0 0 0 0 2852231.128 0 0 0 2123412.573 1330055.413 0 0 2665733.895 2155241.089 1254095.205 2395037.679 2448567.594 0 1701536.727 2115404.742 2126371.873 2905659.255 0 0 2246160.706 2416634.093 3236415.998 9286914.464 1978142.974 976516.9755 1352796.314 0 0 1773441.868 844108.149 0 0 928028.062 545254.577 813439.105 1611596.979 1471069.414 1863155.638 0 0 3243749.082 5732907.234 8707923.997 0 0 0 1675197.825 1884225.919 0 0 0 1941437.453 1345271.928 0 0 0 1626907.906 0 0 2594934.81 0 2105724.534 0 1795546.456 0 0 0 3908768.186 0 843450.5176 1202721.877 0 0 0 1849688.191 C05482;C06872 Cortol;Carboprost M+H;M+H Multiple InChIKey=FFPUNPBUZDTHJI-XPOJVAQCSA-N;NA 369.2631 26.6 3;3 369.2995_12.8 0 0 0 0 0 0 26759.11642 0 0 0 0 0 96309.05204 97607.0285 0 95450.71859 0 41868.21753 0 0 79332.40135 15913.26411 65055.98483 0 61333.64988 37818.8296 0 94042.80127 0 48147.00858 0 16463.08882 122617.791 62758.54602 46897.80106 69075.50931 99263.60724 77629.82326 115475.1274 630826.0916 105918.0998 115106.41 61746.43987 68553.13972 68084.47617 96672.23016 3107429.487 3332671.693 104384.8282 1427880.132 1847074.655 147256.2641 77662.81983 93027.62812 135311.2918 154618.0691 144664.1504 142180.3086 188244.7142 184507.8206 60190.92842 549722.6319 158312.6321 0 0 0 62733.96559 0 0 30421.92858 0 0 148976.4696 60325.8465 0 0 0 106615.9026 0 0 80470.29644 689562.6925 0 0 57342.13315 0 103310.0723 49031.5167 108296.1386 76120.03158 127135.5934 126469.4354 79022.28814 92061.61467 3337607.614 0 47259.19906 516649.3817 3306413.205 93621.21314 94831.52402 94721.45027 184638.9428 162970.4254 229617.8275 135045.9667 157758.9338 228428.5307 139334.0896 202386.0829 0 316068.2472 315990.4451 140781.3092 279510.7546 195643.5656 150173.6019 163139.7889 203461.3033 170951.5226 140546.1517 217469.1883 142736.6193 201487.7311 247402.743 254768.1777 86086.66517 182595.3236 324753.0658 243924.9129 55296.53654 239420.395 168875.1314 164755.3713 124187.6919 278130.8301 191091.0155 206326.7231 142931.2497 137387.5355 154369.4129 220105.9548 2716765.656 156855.0783 76217.55311 72249.67489 3989885.738 1334153.71 97108.0876 80066.24654 175046.7739 78421.8401 72724.56365 56667.90846 131293.3084 129947.2696 168844.0603 0 131615.1081 122658.005 53326.67729 121516.2586 141009.2615 0 0 99096.85782 94413.57994 72585.36014 117092.6421 0 150097.4103 0 162634.4039 140414.6092 101471.6487 79776.73103 63370.85209 85294.53563 61212.85069 77468.24404 160892.1037 134244.5268 101944.8018 100755.1499 67659.43077 79454.58427 60993.97835 1469104.735 501009.9962 1584516.935 116521.9424 - - - - - 369.2995 12.8 4 369.3361_26.3 6818845.844 3742746.999 8660698.773 3257769.239 4082484.573 3853058.891 7879833.169 9245803.65 8506754.494 9433141.455 7425026.386 8078591.483 6177863.917 6939670.399 10137830.91 8466704.147 8919129.398 9141167.662 8023049.815 10110641.78 7933445.479 8134753.453 10398525.77 8579387.827 3642618.258 3593617.62 7980633.176 7080472.788 8396790.85 4775874.68 9323427.881 9260885.266 10490489.66 9302824.5 7799148.646 3828070.674 8660176.525 4203076.796 10506242.54 8630702.295 7949973.552 4743932.731 7314254.826 5445406.504 3638411.044 3865661.047 7642138.455 18918131.24 3937853.448 3650719.981 12563015.95 15011250.89 3302410.609 3911797.323 2722364.641 7686944.939 8337672.884 8554020.603 7796043.374 7308580.222 9049882.141 6841592.617 5930227.875 7950092.236 7032599.632 8389266.621 8013703.14 8666826.923 7556897.754 9535059.503 8297804.513 7731228.338 4168467.092 3436022.972 8985613.437 9899157.117 7867001.18 6005738.09 7519161.461 6217788.283 10040087.63 7697249.629 6293554.092 7398985.165 7895559.526 8017484.154 9319931.535 8353321.969 6086588.796 9036222.783 8572028.606 7353747.549 3750800.57 3688297.238 15678666.62 5732241.375 5366016.297 4507104.54 4771085.182 4151811.831 1603732.855 2353322.713 7750405.967 7432331.813 8797197.51 11185419.02 7749825.528 8972796.263 7266318.07 10394145.38 5647849.404 7934525.767 7448271.072 7042948.699 6558785.656 6887625.392 10549896.24 7112631.394 7393658.534 9442685.18 3243547.67 2344935.892 10625844.56 9636945.035 9925516.323 8434261.668 7827455.05 7486028.606 9653748.216 10295123.58 10360683.61 9635615.727 6916278.849 7121838.083 11001309.07 8743867.637 9650611.256 10177569.73 10904645.82 7602430.91 1953277.148 759197.2283 0 10396006.67 7245181.294 4668779.836 12361165.45 0 4474771.412 4665025.143 7979198.684 7964349.093 8093969.541 7485111.316 8472619.176 8371855.875 5697368.083 5394338.847 7132521.186 8014445.668 7385753.519 6890761.859 8025366.813 5518113.581 6870685.946 6973665.484 8447382.363 4730327.61 4340759.995 8473914.238 7649461.709 6291720.003 7853653.353 6770665.493 5881752.534 9290473.997 7149858.899 6275028.413 5935763.135 7569177.753 7127931.843 8012300.481 9163477.789 10150669.09 8401876.185 4191357.678 4214792.591 11865689.99 14247248.93 5841893.696 8712232.613 - - - - - 369.3361 26.3 4 369.3513_26.9 297480109 216732485.8 210582199.9 206372843.3 9231944.67 9109904.858 3881631.566 2621323.365 14476436.05 2617690.829 4005575.988 11514593.76 5199108.58 2543438.615 4462604.462 2807419.923 4845169.189 3626338.52 4067596.827 3039932.759 3881667.767 3516530.893 5003633.78 45405781.68 7917025.777 8382121.42 5698175.974 5211758.97 4076135.421 4432449.496 4655250.445 5092143.82 12145428.52 14719100.32 5683933.277 6118005.668 4943471.353 5728711.592 4278184.502 10419362.52 5851332.782 3242139.341 2487087.028 3950877.494 7092602.183 7564758.119 168840281.6 162872168.6 185694864.6 225045958.8 227506699.2 222216633.9 14453475.94 17051375.03 1064568.107 1489750.187 13229157.14 3088599.469 2695124.09 12501330.29 7760137.737 15194590.73 46667102.69 7773507.302 1012207.579 6908662.309 6145561.385 16013016.24 10310178.35 13078671.64 4163446.247 12847926.32 17246029.2 15250747.35 16731178.69 5739480.185 11638977.77 4274040.455 2458522.992 8049563.267 8864102.568 7740490.921 1299254.995 10546851.78 2610204.215 7074271.561 7421413.526 8631733.583 4790238.624 5150476.581 5010266.472 7105587.5 16146600.36 14058822.21 213614896.8 216800735.6 246608658.8 242512834.9 231060691.6 237647303.2 15712894.01 16290625.96 5235735.467 17202196.82 15921000.47 2499459.225 14383574.54 2486683.463 1375841.566 39099526.57 5149280.894 4042764.484 3678429.067 1505942.217 5864502.046 9086788.273 9042136.417 4660135.649 3448647.164 3929342.513 17517671.68 16982271.61 3808318.81 12099299.68 30973301.28 5382917.712 3218677.41 11976723.27 14774141.07 8628114.585 4572044.088 8278770.211 8137187.968 2853394.8 12460771.6 4696551.161 5867128.937 8161660.009 3989427.258 2960287.341 14998051.21 13300968.13 203189410.3 200153199 238187597.2 189436630.8 204289457.5 202628262.3 9809100.628 10098596.13 2007224.952 785883.9582 94161634.4 2077810.265 1549426.034 3546151.037 0 488182.1013 13554687.05 8922442.246 3207850.785 1949630.328 3235370.15 1828549.173 0 4197399.504 0 10079032.05 9113690.924 1520234.844 4612457.606 2942477.199 10033506.52 2475459.329 30826460.37 3652002.106 1381950.889 4288285.177 9759585.166 2731005.211 4506732.737 1983864.56 2443575.417 486449.5002 4398830.908 7077933.079 9022915.511 177866871.8 174242925.1 195419802.7 264069364.9 C00187;C01189;C03091;C03238;C03845;C05417;C05423;C15337;C19663 Cholesterol;Cholest-5-en-3beta-ol;Lathosterol;5alpha-Cholest-7-en-3beta-ol;5beta-Cholestan-3-one;Coprostan-3-one;5alpha-Cholestan-3-one;5alpha-Cholest-8-en-3beta-ol;Zymostenol;Cholestenol;56beta-Epoxy-5beta-cholestane;56alpha-Epoxy-5alpha-cholestane;Allocholesterol;Coprostenol;3beta-Hydroxycholest-4-ene;Furostan M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O Multiple InChIKey=HVYWMOMLDIMFJA-FNOPAARDSA-N;InChIKey=IZVFFXVYBHFIHY-SKCNUYALSA-N;InChIKey=PESKGJQREUXSRR-JDIFZLMISA-N;InChIKey=PESKGJQREUXSRR-UXIWKSIVSA-N;InChIKey=QETLKNDKQOXZRP-XTGBIJOFSA-N;NA;NA;NA;NA 369.3513 26.9 4;4;4;4;4;4;4;4;4 369.8874_16.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 70761.90897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96969.25831 83014.97901 89927.28331 77121.99645 70391.35345 64446.99195 62663.40825 67953.29975 85367.70695 81097.44304 72023.55273 73521.18808 68293.07366 66074.60382 71220.14492 103588.5802 61295.4436 69597.73211 57120.90357 68371.51832 68405.31221 0 0 44580.31008 53480.94932 69204.59136 45323.01121 0 0 50974.39034 60372.45738 59954.39173 27271.56614 0 42734.48609 0 52771.72179 70797.41132 78162.72164 68802.88372 57658.89988 72722.0719 0 0 0 0 0 0 0 0 0 0 0 0 0 0 51004.94504 93527.02439 74421.71386 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 68408.85718 38984.11066 53952.43529 0 63634.12612 0 0 0 0 0 0 56089.0768 0 0 0 0 0 0 0 0 0 0 0 0 0 0 47410.78663 45766.24261 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C14699 1-Hydroxychlordene;Chlordene hydroxide M+NH4 Unique NA 369.8874 16.1 4 369.9236_163.3 0 0 0 0 887027.1115 738035.7057 0 808936.3557 711914.2569 454116.6736 1375692.298 537020.0763 738018.8337 757812.9629 0 0 0 532914.7289 0 857448.563 992022.8703 0 1036928.611 804576.7709 686970.5378 626528.8552 732301.5516 0 0 575972.4929 532139.1145 599363.4946 0 759285.9521 661136.2433 968424.9389 0 0 0 304829.0159 850828.2996 0 0 0 660338.2984 0 0 0 0 0 0 0 688164.7596 0 1202121.875 0 0 107476.522 1052832.204 0 0 0 0 0 1367709.047 1231218.396 1099957.469 0 0 0 966245.2162 1090744.138 690206.5489 609406.4033 550653.4599 867988.6631 878739.6766 947556.1105 887408.487 1263864.938 1073147.51 755441.3842 715402.2528 0 0 0 0 629475.4635 395763.4713 1061646.307 485588.2965 0 569634.4602 848661.1199 0 0 0 0 0 0 966266.797 645401.0219 639673.0654 1286454.825 930023.3967 628044.4645 1105636.364 0 0 0 0 0 0 0 0 0 950194.4018 640125.7254 0 0 804074.5211 627107.0165 1050124.983 716898.3577 0 744220.894 0 0 0 0 0 0 0 0 0 647273.0494 0 0 0 0 816146.2201 0 0 0 0 0 0 0 521223.0029 0 0 0 703642.374 0 0 707867.901 0 0 0 0 0 0 0 0 0 0 0 809179.9104 486710.6615 0 0 0 617100.3556 0 0 0 0 0 0 0 305565.5653 0 0 0 0 866258.7774 0 0 0 0 0 C13522 Mitobronitol;Myebrol M+ACN+Na Unique NA 369.9236 163.3 4 369.9426_99.5 0 0 0 0 0 0 1072133.404 1039006.314 223883.571 459276.9989 438264.3663 0 0 0 1209197.484 0 0 1152394.262 1020377.845 1184124.675 448743.6976 181889.0522 0 902053.4439 0 0 628549.372 0 474762.4532 600331.9128 609165.9781 1280408.397 0 673490.9779 480273.2771 0 0 499672.3714 1088994.929 574822.1104 648637.9735 0 0 742107.4075 0 0 0 0 0 0 0 0 752829.8148 992573.8965 816468.703 976200.2692 880228.8458 608297.0738 831709.0473 492900.3684 728047.6241 787998.8603 841354.2197 493048.0443 618275.3427 550626.086 525147.0347 569261.5612 321323.5887 369083.3044 723190.36 737410.1835 859124.8707 864323.7239 595276.3506 587395.9762 678321.4124 633085.8699 664033.6485 417749.8352 540712.9266 445036.855 528495.9284 306652.9526 701545.2211 0 461603.6877 852199.6718 747473.8496 527676.3978 733973.0616 869372.542 618584.8488 349035.7076 0 3435717.11 2975983.079 0 823470.6692 983986.8904 715733.3411 662894.0809 624732.8234 656199.4383 0 749641.973 619108.0674 811277.5115 764224.5304 0 0 728960.8993 662248.8043 406970.3314 621786.0468 720496.8447 588404.2005 527210.6071 669729.8522 691950.9017 707149.9797 732906.3862 421075.6615 381550.6352 578396.2951 725224.6581 669420.6742 839402.3115 0 0 563607.5511 505875.3853 666829.9825 767397.888 0 852351.0791 828983.2565 607361.9533 820897.7206 772526.0422 415949.5468 485034.522 0 0 0 0 123065.3366 154429.545 1006767.375 910802.6294 1141329.35 728624.3128 948985.5342 810339.4131 778730.3037 820754.0362 840735.6295 216739.1497 0 0 953598.5387 1688401.868 0 357118.0504 2702451.633 400407.4562 0 839510.5971 793273.9353 1678655.709 1022906.029 605173.1331 782235.4482 764120.4327 873432.8063 1291186.023 0 841922.1323 0 901651.5685 0 736113.056 1019504.862 841477.7216 1145092.063 524608.1172 692768.4947 1216321.287 0 0 0 - - - - - 369.9426 99.5 4 369.9851_47.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 633175.0538 1108327.157 0 0 0 2779203.785 0 0 0 0 0 0 0 0 0 0 1500258.976 473670.0311 1272409.034 0 0 0 517814.0639 322509.9798 0 0 0 711637.0251 688827.4455 0 0 0 0 0 994333.1948 0 0 0 0 0 757339.4513 596096.4123 844140.8995 0 1400091.065 0 0 0 0 3496197.369 0 0 1751399.007 0 0 0 0 392740.2969 0 0 972708.2717 0 0 0 0 0 575594.7017 0 1531326.58 1447948.794 862338.6686 0 856153.8099 2555081.222 1185096.511 679721.5189 2983708.218 321243.7497 749492.5749 0 0 1242241.081 1229713.521 0 517855.1865 0 0 0 0 957889.9283 0 0 0 0 0 2798694.93 903995.813 0 1285461.076 813811.7441 1447050.502 808715.7614 968431.9098 996227.5149 861742.0144 964328.0307 645157.6586 1192081.708 1412021.233 5737298.175 3476144.81 609214.8498 701066.6498 1891222.924 2079457.94 0 1324336.085 995882.7191 0 1608483.582 711222.0737 1330292.361 1007996.249 467549.8447 484985.7846 446446.5669 241943.5062 0 0 2491355.021 1199629.939 0 0 0 0 0 0 0 557360.2534 132089.197 471421.8663 0 0 1137159.294 1312774.718 0 771309.4062 0 0 0 332816.2689 2181576.185 101013.0429 321711.9876 1387844.104 2065380.542 1206803.901 1026282.038 1668402.555 1110784.577 0 1114716.84 658839.3564 663956.3537 3042572.851 964846.9595 3459861.602 919123.1542 0 0 315473.0344 0 0 1828748.377 2140742.431 4695686.303 C11069 MC-6063 M+2Na-H Unique NA 369.9851 47.9 4 370.0499_75.1 2344376.061 0 0 0 1883395.818 2375098.909 270511.8239 843417.4735 1462529.58 728895.805 1237872.794 2939955.582 2408834.483 615550.2774 552997.7857 398515.65 779713.063 190138.873 591712.7665 1280790.12 0 698775.5801 467762.8273 932169.525 1258918.313 1283346.727 1262228.541 1118706.922 649977.7449 612616.0783 0 808452.6262 494556.6107 923623.0181 396409.8869 0 520892.9084 856110.4582 898746.4948 948220.5963 1338318.081 1508835.661 656175.4861 0 1076136.324 431234.2849 0 0 0 1050380.367 0 0 0 1209476.151 958293.9778 0 689373.7236 612041.0385 612955.6652 0 0 886712.4667 1257236.881 727576.4507 702212.7458 0 0 0 4732172.299 648897.0337 0 1055639.598 0 0 801632.8267 0 0 0 0 664152.8654 0 0 0 771763.3373 0 825756.8713 760522.493 478228.6235 0 1055498.406 0 684174.7122 742965.7079 925921.4869 0 0 0 0 0 0 0 0 0 1097084.087 0 1099551.821 1011506.793 0 865197.8522 2989069.34 687201.9048 0 693319.9196 0 248557.7073 0 742798.6407 0 0 0 0 0 0 0 0 727526.2234 0 538281.7292 973860.8387 0 708433.756 0 724565.2346 0 0 267814.1066 0 0 0 0 469933.8188 0 0 0 0 0 0 0 0 0 0 0 0 0 564524.5156 547401.054 772935.3347 0 0 0 1043891.922 1864062.889 0 0 0 542285.0426 0 0 0 564114.7508 0 0 0 370139.6178 0 860496.7712 0 0 0 448307.0369 517897.7686 0 0 0 1269562.791 0 0 0 0 0 0 C10933 Amidosulfuron M+H Unique NA 370.0499 75.1 3 370.1829_102.8 0 0 0 0 366209.9905 228065.7253 284508.0537 0 398223.46 393941.5538 0 0 0 386235.8229 344789.1245 0 0 352812.0539 0 350875.406 437640.6361 0 448112.119 0 414648.8602 558771.8154 381266.1351 376405.8672 411158.0307 0 396386.0851 0 282064.2537 348150.515 417864.4491 0 407872.4205 396558.3047 283755.5527 407508.5106 0 0 0 0 474266.465 435274.4446 0 0 0 0 862808.5906 731113.8593 584344.4611 522309.6364 283647.9145 223437.8619 210340.444 0 0 0 0 231202.3017 0 0 221347.4929 128755.6568 150574.9505 292199.4915 137276.0453 206224.8057 186529.2971 238171.931 623552.803 737785.7131 0 386170.5504 0 238200.3967 222014.8268 211480.0602 0 236179.3354 402358.5955 202184.9108 254045.3688 0 0 218573.7007 347320.6281 373830.8139 281552.3475 501031.4375 1208713.049 1216973.533 887030.8805 1267869.129 0 35702.21869 522468.9257 402283.5704 896238.5501 867624.889 172675.9261 270147.984 320905.9413 473935.7948 312192.0044 325653.3928 467459.9824 498560.0008 0 490105.5799 0 303625.5564 352943.6831 409633.0332 231949.1535 533861.4392 267826.0406 541999.1215 805248.3492 855156.0287 658373.5397 350755.1245 0 0 340360.7807 316073.865 0 0 98104.54899 0 0 0 0 486110.4832 584304.2698 550053.7909 271074.8271 573833.3608 1038724.153 870121.7237 0 378352.4819 0 0 525777.8849 0 544037.5086 585841.179 257710.2176 403536.9941 419337.3491 298850.2075 427752.7199 268315.9803 496774.2658 0 334795.1949 188388.4158 0 268846.7607 0 0 0 319035.8584 290921.7271 520538.7874 546595.4269 279523.4855 241899.4028 405516.5505 471073.2573 237092.6411 244303.2964 610501.9565 295331.429 348387.5201 228933.6363 307745.4956 320470.6881 0 420223.3503 589835.7729 338197.2755 492957.8976 488080.789 0 0 0 0 C01670;C03292;C09965;C18325 Bz-Arg-OEt;Mercaptoacetyl-Phe-Leu;Rhododendrin;Feruloylagmatine M+ACN+Na;M+NH4;M+ACN+H;M+ACN+Na Multiple NA;NA;NA;InChIKey=UBMDAKWARMURDL-FNORWQNLSA-N 370.1829 102.8 4;4;4;4 370.2429_29.8 0 0 0 0 0 0 2080021.446 3651037.174 1054489.315 2822359.247 6896224.024 4825048.284 3882526.041 2063456.964 2982403.345 1370338.03 364512.3251 2726642.042 3969199.076 5997387.158 4286347.037 4916733.443 1163490.824 8473890.411 271305.2722 0 4266351.872 6249902.146 3520549.852 0 4487849.864 5619300.454 1947200.979 7944710.04 4890202.787 485703.0552 4744106.195 4374616.564 4007189.17 3120077.907 4173590.77 6228611.989 0 2902902.99 0 0 0 0 0 0 0 0 0 0 4982573.115 4234776.586 554954.311 5319185.797 0 1426839.473 2412244.99 3462456.471 4592431.479 4063524.221 4138221.798 4879653.927 5032261.805 5470774.977 6032456.129 3651757.438 6815677.512 4107472.146 0 0 4483644.085 4593066.624 5888283.963 3809118.833 5379605.56 3120832.104 4919903.211 6677347.036 6361285.715 1227607.016 6574689.511 0 4199867.042 5880584.937 3792334.149 5314325.807 3425332.963 6297889.197 0 0 0 0 0 0 0 0 0 138122.6627 5856757.391 3977297.891 6609348.841 4725751.702 3895152.926 6406255.832 7926560.763 1806093.819 1551956.859 4302883.918 3268441.295 5470646.5 6501473.034 4549672.091 4796382.523 6639422.991 4921439.341 5066863.224 0 0 3819728.426 4993819.163 3476795.739 2731134.36 3739814.978 3650605.783 3937239.153 6719210.151 4990640.981 5206695.357 4254492.826 5270562.742 1656862.613 4013177.332 1934880.712 4438839.187 5643357.022 5543601.34 0 0 456319.5554 0 0 0 175824.6499 192975.6716 532862.9086 359891.9044 5487418.845 3611122.789 3680700.048 4321895.635 5036363.655 3457764.835 548757.4182 0 5746643.301 4053975.528 7051417.73 5613120.308 221006.03 4327298.195 4918206.554 6029862.875 5557046.953 368428.5442 189591.6128 6748793.79 3675881.214 2879458.042 5241946.069 6255257.324 8597517.417 5546034.323 5865801.202 5825743.305 4129003.845 1846692.748 3778544.565 3857781.536 6393313.459 3258666.316 3838744.865 181969.2141 0 187260.6728 0 0 0 C17708 Fortimicin A;Astromicin M+H-2H2O Unique NA 370.2429 29.8 4 370.2584_14.4 0 34073665.93 16132925.97 14394432.84 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14112.44901 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9031549.028 9166554.138 27270466.6 31654183.12 20761667.4 12949631.65 509418.9418 534267.429 0 0 1297005.746 0 0 0 0 0 0 0 0 0 0 0 0 627361.4281 0 583320.8894 606375.5178 544901.9163 1948952.397 0 0 0 0 564292.3737 0 0 0 2420414.291 0 1208998.138 0 0 0 0 0 0 550166.5748 0 18738914.84 18928033.43 32845855.45 28356610.53 19559091.36 17624692.23 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14966711.12 14433016.42 28883646.23 30919218.78 16512941.05 15350776.57 388462.2137 397462.2292 0 0 0 0 0 0 410869.5331 408663.69 0 0 0 0 0 0 0 0 0 402872.39 401137.2905 0 0 0 0 0 0 0 0 0 0 0 0 2014107.701 0 0 0 374409.1721 0 11113324.23 18344585.31 31087942.87 0 - - - - - 370.2584 14.4 4 370.2796_22.4 0 41471145.44 8652660.69 13139061.27 1994256.703 2107917.559 8277200.321 13409010.14 12408345.69 10748517.46 19273668.2 16890270.96 17198796.11 11413475.63 12103271.62 10908981.21 11243572.77 10727801.45 15622894.92 11605777.78 15834722.36 12610900.84 2022245.103 28842175.83 2068825.689 2113793.622 20295320.49 25048736.95 12852066.97 7478341.452 13559962.9 17713336.65 2039481.008 11536006.39 14413312.68 14413039.28 16160410.58 9944309.776 10970529.14 19286398.83 14886239.26 16793354.7 10387538.17 9809078.969 2017249.156 2175520.033 17479639.38 13709035.28 34987658.23 0 18273283.4 15820081.04 0 0 15387987.29 7784574.662 0 19610178.8 10703056.44 11315411 14534841.46 13982600.2 18558757.55 11127386.19 14303561.5 21452180.1 21025000.85 12396663.67 21400205.1 16043265.32 25317204.65 23235810.53 0 0 15995125.99 24616582.06 22087725.9 13726097.29 20756244.87 13353963.93 13396920.91 18785843.45 18475718.53 10787762.4 15197397.61 11369269.25 11723646.52 17642024.14 12262390.66 9989936.039 8774967.698 19197932.02 0 0 18516082.21 19038459.81 0 0 0 15617697.37 0 0 15029238.46 17878892.26 13730990.99 12170079.65 20547926.37 28756962.47 32109514.08 16948491.65 13779069.48 9626382.737 15521391.76 21636664 25971230.09 15002265.3 14813120.12 25658030.6 15484453.74 16501798.44 0 0 11304537.95 19129178.08 15319181.25 5816345.934 13203889.08 14023044.82 19322251.54 13141988.86 14807430.3 14988544.7 20324928.93 22766846.69 13840261.47 10633130.53 9423848.684 15093689.43 18910306.73 22202620.91 0 0 12081659.81 10930743.16 0 25872658.38 6364242.804 5153749.683 1293537.331 1297266.643 16613434.06 14451874.87 9172129.433 10762138.96 16374691.82 8095791.452 5475726.474 5046894.614 25322953.4 12265164.95 18917705.27 15673707.24 1298234.123 10533997.05 24934034.44 18140992.22 26585222.05 1175997.449 1327108.375 17750587.61 13177134.87 17208379.44 19079048.51 22990346.08 23147128.22 22040027.03 19781569.66 25651814.23 15199242.95 15483777.33 14647903.61 16554362.22 19721526.28 13642210.78 9617573.948 1305730.359 1438703.923 6752797.657 9885001.807 25655204.75 1268591.153 - - - - - 370.2796 22.4 4 370.2951_13.8 70525737.2 34290912.54 35596644.09 36525371.72 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 32404394.33 33804583.1 33134339.57 33539726.93 51261608.1 51683643.36 185300.4876 165734.1167 0 0 222075.3962 0 0 0 473523.6003 0 0 0 0 0 0 0 0 125914.5626 630855.8487 173361.9563 209402.4869 256636.9466 0 0 0 0 192195.9497 196194.1308 0 0 0 0 0 0 0 185331.1608 160043.1323 0 0 0 321338.6655 0 56436225.73 50861285.89 34589805.14 35134503.79 52306623.55 53592526.61 37692.02374 65749.17857 85255.7762 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173665.3745 46973.8292 0 0 0 0 427220.5995 0 0 0 0 0 0 0 0 0 0 0 0 0 27783.80383 77747.34486 48278944.32 46170018.1 39133889.28 25310479.74 35064089.58 34627686.92 1504645.681 1517794.588 1479951.272 1497242.788 1491718.582 1407567.215 0 1472582.755 1461276.523 0 0 0 0 0 1480613.151 1408566.854 0 0 0 1481216.918 1481666.81 0 0 0 1622353.703 0 0 0 0 0 0 0 0 0 0 0 0 1440884.191 0 33674260.61 33105976.29 27123769.8 93060756.79 - - - - - 370.2951 13.8 4 370.3315_12.5 0 0 0 0 517276.6795 632125.1152 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218442.1254 0 0 0 0 0 0 0 0 0 0 0 4294765.619 0 0 0 0 0 0 1225267.937 0 0 0 0 0 0 0 0 0 8545343.624 0 0 0 0 0 139504.8838 41890.62519 0 0 0 0 0 0 0 0 0 0 30982.87992 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 570565.3123 0 0 1351992.723 512938.6356 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 580641.1793 577445.8698 0 0 0 0 0 0 0 0 0 0 0 0 538463.6297 0 0 0 0 0 0 0 523777.5215 0 0 324466.2567 12051753.11 335099.4361 0 0 0 323425.1785 0 0 0 0 0 0 0 0 0 0 0 0 0 0 433788.392 325289.8961 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C02982;C19805 L-2-Hydroxyphytanate;Aminopentol;AP1 M+ACN+H;M+H-2H2O Multiple NA;NA 370.3315 12.5 4;4 370.3396_26 0 0 0 0 0 0 2162022.41 1695826.241 1369634.379 2417306.688 667480.0034 0 0 0 1197605.704 0 1669347.635 1208170.11 1811365.843 2987778.283 0 1348875.496 2643945.195 1308429.784 0 0 867200.5508 2718006.067 2541705.939 13240332.1 0 2805555.392 3437864.284 1226608.565 1283164.707 0 1222736.906 0 2759194.777 1866792.817 1596115.432 0 0 0 0 0 0 0 14168341.64 10064998.74 0 0 1137145.055 1009162.095 0 1691478.91 1711603.048 1596563.794 1681850.68 1701517.561 1720123.383 1542810.744 0 2026393.369 0 1676380.978 0 1497192.112 1748062.174 1530397.688 1746721.305 8318845.926 1169471.243 892687.2142 1777276.89 1619795.783 1236199.988 0 1082331.429 1209501.755 1317580.513 1362966.05 0 0 1478778.584 12619398.26 1513778.664 1500645.441 1368913.771 1675279.119 1586601.313 0 999730.1432 975253.4931 0 0 3141162.709 10847105.37 0 0 711160.4586 587764.0425 1221818.322 855380.1963 1873280.641 2043715.254 1463991.358 0 0 0 0 1690753.905 0 0 907002.7938 1191130.501 17165339.28 0 0 2503419.039 641342.0526 1332275.853 1641887.131 0 1602662.999 698064.6089 1836546.442 0 244829.0026 1244519.101 1604775.376 1140278.818 0 1059396.666 1120618.504 1295500.359 1615933.09 2170695.715 0 1373566.219 709320.2933 0 0 0 0 0 0 0 810637.1557 814707.2533 1366173.584 1502445.792 1095958.491 4464616.453 1362101.196 1584262.573 0 0 0 0 1168833.064 0 1711381.396 0 0 0 0 671393.0996 2465953.482 0 0 0 718354.6195 0 0 1724626.143 1254604.949 0 0 1022142.865 0 3592632.633 1337346.589 0 1122929.881 0 1063595.964 0 0 0 2224228.418 - - - - - 370.3396 26 4 370.3548_23.9 87476145.57 61111778.65 61463425.23 59577478.28 2315037.896 2460153.323 850857.1961 599577.9121 3379508.303 436480.6152 756212.5412 3020087.77 1227623.66 693552.1128 594779.558 653414.2716 851871.7099 999964.3664 607272.5089 647500.3056 767855.9422 939852.3162 977640.1704 11967352.59 1906142.897 2090709.132 1695633.045 690172.9365 1108202.365 593276.4034 796365.1938 674779.9382 2879073.61 3041203.137 1157240.642 1019016.463 574305.0221 583539.734 588806.3462 3373542.701 1278328.968 686373.3336 548970.4405 797698.6285 1680437.895 1927412.085 47185088.12 49757300 53468195.35 64530017.84 64456295 63010984.62 3786742.61 4598224.088 434049.1223 1198340.426 3423060.883 1074943.178 299283.3579 3017863.429 2547849.491 4050093.198 14724274.05 2011924.119 0 1793820.919 1530928.588 3171920.105 3524236.178 3126821.722 245026.7988 3271501.928 4610275.287 4221360.442 3872513.79 716787.5063 2507549.921 0 133829.1411 1343792.432 2440380.02 2979155.696 0 829689.215 0 1912654.41 1814401.98 1893271.111 267132.8596 1011100.438 408510.2275 234433.3532 4718375.116 3695947.371 63430685.62 61064658.72 72538098.98 70668162.09 67996791.93 69643085.94 4838582.418 4602932.357 1217206.467 4363303.314 4365488.625 958211.3176 3680328.216 493259.8787 221194.8382 10803472.66 1280436.948 915071.0065 534051.1022 0 482409.965 1701072.033 1084593.578 565623.6186 792805.646 572202.0382 4813594.318 4812199.406 516569.3635 1851675.605 8794401.279 1093040.249 841085.9915 3105717.337 2887628.842 1773651.268 835412.6527 2099685.734 1166604.767 347764.8605 2735043.088 896041.4484 1028111.289 2096824.704 803220.259 462088.746 4387393.08 3735110.902 58463650.42 53917085.13 69793306.49 53175548.16 57614701.72 57392253.98 2918806.859 2316770.04 0 220266.3598 25822610.95 367267.1496 0 220717.2193 0 0 2417152.849 2212314.664 541437.9908 0 864159.9456 0 0 357156.5928 0 2554931.947 2368393.78 0 0 0 1714656.758 0 8544749.8 0 0 0 2993257.009 567578.4479 977947.7498 0 222382.2355 0 703794.5338 1697652.962 2349402.642 52392997.81 50491101.14 56319680.7 76935082.89 - - - - - 370.3548 23.9 4 370.7387_55.7 110565349.5 95293879.4 96841627.57 96313793.47 159817216.7 159444534.2 132621176.8 146243432.8 152903528 163367439.5 166095906.5 154802626 144812243.3 161645911.5 145757210.1 176743724.7 153499709.5 136193538.8 162638757.7 144205356.5 147085323.3 179492184.8 114713054.8 149461385.6 157245915.3 159148296.1 135772952 145274326.2 173541167.3 461843609.7 160552027.5 156158846 148382608.8 164860214.8 158129465.8 378062240.1 149594536.4 152758129.6 136537741.7 147791172.5 157756928.1 171864421.4 180455785.2 175617872.5 157041805.6 160719326.4 92531309.44 91858868.25 90425396.4 28764634.98 42639310.43 44350930.91 104244118.9 100171497.3 195489179 154566508.7 159264905.8 169065455.4 176614689.6 173664244.5 173626579.4 190136995.1 252405924.8 166098366.9 181553796.9 141812810.2 151338452.4 167411148 175641267.8 173715276.5 179462360.2 189881200.1 83356706.73 82700333.95 171399170.6 220858254.7 194675915.4 152230627.3 190234833 200810581.3 196422999.2 207454208.3 196979039.9 212104352.2 187420216.3 200208485.2 173669960.1 185311616.6 169077765.2 212150456.8 166323404.2 168951747.3 162798771.3 157054230.4 29145547.91 23618531.93 9068500.745 23278833.41 42341705.07 40340006 86062350.54 77833318.68 192275176.7 167446836.5 169301601.4 173281606.9 171213061.6 220633201.1 211299355.4 147025309.9 180721494.1 146715595 238422746.1 187408477.4 158326099.9 180964615.3 171046326.4 176018070 169425345.5 178336257.8 78173262.34 82652802.63 176982069.7 176229248.6 175064078.6 182558424.3 170619159.3 194961326.1 253750633.7 191953087.4 222227342.1 171518989.5 200586021.9 163673342 221724291.8 165617999.9 165208193.9 166948782.5 208640878.4 180951731.4 133646773.7 139658668.9 38429633.71 35805108.65 26780533.9 80939744.43 93082084.42 92411447.32 108137657.6 110360870 164989812 134521075.2 130958688.7 137085671.3 155816776.8 158312389.5 354294905.7 415371454.7 145684156.5 149733514.9 182131889.8 186379320.5 162204670.6 156746845.4 156769494 152153887.8 152387088.6 109449694 109261955.4 178791247.9 172880269.2 165853566.2 125639243.4 154943785 177278212.5 215040351.4 165130120.7 142307279.7 159109811.8 156373252.5 160431746.2 160101297.1 165465159.1 166756398.4 180586733.7 144586570.5 139819104 91513291.89 90554277.08 80650466.64 141724566.6 - - - - - 370.7387 55.7 4 370.8685_69.3 92304.35276 4857440.019 4369988.309 4679566.322 3252635.291 203442.2239 890436.9821 1742873.464 2955349.265 468084.3644 955245.703 854700.953 1646538.472 3148658.321 223862.8481 303477.9988 991852.594 364950.8667 2304336.528 1152026.794 303538.6092 968356.5639 362291.8718 1111366.362 1520608.88 749925.396 1053174.57 310990.1349 1127350.003 3208601.474 1408915.625 1468588.948 1034836.001 631682.6703 1528708.861 2929303.288 2701853.347 435316.2149 375758.0262 427240.8334 669531.4401 2977441.367 1127425.322 1413910.275 2341603.033 3266178.794 4716757.253 5263317.013 4672841.613 6191530.71 4598109.679 4680041.181 779299.9033 779321.4956 914647.6014 941430.2111 936977.239 972653.4038 1750536.307 2562456.837 953552.3481 1873155.16 910813.019 1083857.356 785617.9557 854281.5114 738189.5549 849726.2413 655609.5764 1260879.281 849468.9034 1182903.066 752141.7289 708287.387 932723.5533 2181663.298 802858.8868 1510820.57 639849.6656 867784.8485 831988.3331 848903.2556 2612601.976 702248.9727 622623.9553 3095844.315 2029798.188 849161.6554 823097.9636 2838436.333 1618301.796 1605034.558 1495004.732 1750899.483 4102344.506 6839066.128 4066692.765 3989112.619 5964310.934 4360871.939 695852.0547 675050.194 4439974.43 709458.0922 1420094.357 779063.2702 1939201.832 737333.3652 3684984.814 4513643.477 3472970.67 756673.4237 789393.5628 659871.2623 630148.5094 1007932.786 1747304.552 722641.9804 853683.9348 2000755.57 684818.7387 649004.7939 3183841.115 715091.0823 790371.5911 763837.3864 768735.9121 1847195.07 2220267.371 1043879.202 662412.1236 652069.2545 1819083.779 1348044.318 2214005.978 706873.6326 609062.8403 630911.4804 754049.5578 1646841.388 595557.8335 678674.3065 3485748.339 2603352.2 3525085.785 2565326.738 4190783.272 1919695.104 121749.4882 129995.0595 1176861.178 2060879.908 338526.0691 1011925.872 1155484.787 171228.3968 2010561.604 2228671.273 276974.9802 867114.5192 2657605.412 2305479.468 3349949.161 3518050.209 4374174.509 209612.3316 1951538.489 108098.3521 56890.93124 2687553.502 1515488.674 2395124.852 188628.2317 1661375.893 2585980.404 3001430.581 1908001.513 1745155.689 1464559.812 1640393.751 3124541.176 2411389.311 243180.7056 1091705.62 188215.9727 1064711.074 143935.1293 3377548.98 4663301.368 3083724.6 4013331.03 - - - - - 370.8685 69.3 4 370.8864_52.1 0 1193043.403 1661363.426 1933823.131 1134575.48 2359504.518 1435211.695 1536930.259 1738149.751 4207279.099 1745441.61 527820.5993 3017440.515 4014604.781 3437075.61 1362496.874 2404032.389 2325095.118 966895.0401 1160497.976 3485204.107 2768823.766 795260.6465 1149985.424 3441355.607 1078923.389 1408386.179 1790485.155 2058588.742 1483089.933 2275176.749 2714507.848 1202931.824 3473441.946 1039038.947 1611645.465 1242691.978 1270569.389 1463137.945 2054411.812 1151830.198 2031596.499 1111154.898 439954.851 1129081.239 820152.467 926282.0521 0 661588.7884 384513.7963 2084428.837 2415833.588 568517.5751 799653.2488 1256557.476 457562.5437 1589995.484 934377.2924 318166.4456 803544.8876 3025771.092 2547611.105 257930.0901 0 1807232.448 975718.711 1058721.806 3933368.063 1631535.791 2918848.905 1105375.272 1003627.842 1363836.984 2949168.973 2215588.808 4072980.798 2241622.592 3016196.773 1498719.981 4414796.139 2273658.531 1662168.547 1242270.124 2532849.24 3186391.89 1810103.543 1626196.598 1534990.002 1400813.816 4562469.343 3440062.006 3713820.911 1742878.159 2868550.714 0 0 1074001.773 1545070.036 2012243.329 1460401.072 2662078.982 671591.0871 1982441.512 604471.793 2018259.796 2428209.216 2764523.145 444279.8761 2567162.369 3434210.575 0 2035121.359 3179518.551 1130401.22 1339411.864 2129410.8 1018428.352 1115979.236 3260229.42 3671737.111 2013788.223 521213.5947 836697.0899 5529530.197 1075504.349 1266418.777 996669.0507 2388067.793 1496472.751 1052929.129 791600.8962 1301021.357 1776867.681 2470932.337 1171229.82 861363.3784 3419020.603 836185.0976 1353989.526 1941211.64 874796.303 912989.1461 2980968.824 1811304.18 1315772.161 1971993.219 2710786.8 1742980.105 809963.188 859874.256 1625482.849 1531118.126 790900.2189 1904948.181 1845268.097 1618746.588 1857373.368 2198498.85 1744182.993 1215090.225 2623303.818 1188298.816 1550429.569 2032632.867 3415191.422 2771772.337 4716596.858 2090535.01 884204.0992 903064.5127 3788158.041 1209378.329 2387682.757 1888954.873 1373820.845 1544873.024 1125759.352 1079679.245 452099.4056 1922811.695 1534432.828 1790527.881 1044592.928 1256099.147 1869501.383 1455876.882 1462326.904 2036457.82 2044308.136 1969481.444 1598932.189 - - - - - 370.8864 52.1 4 370.9015_24.9 285513.552 492561.4882 570188.2781 461525.4222 456481.6209 463498.2574 389283.5498 408751.0843 774301.4802 1384888.307 399550.4454 915688.5142 342624.7866 2197110.108 380477.9683 1147092.552 456287.0037 499326.1952 388703.6828 870109.1863 938433.2782 1148252.593 392783.8995 367850.5358 1168261.071 690067.516 343757.8566 1108163.919 694294.5384 1791747.794 2520139.27 2333054.299 1078391.792 1256155.369 3098394.524 661188.1753 844846.9656 772653.2112 770636.8553 1438288.791 660637.7307 892763.2312 768698.9593 864468.6613 772011.7409 587308.1479 754295.454 249516.1287 310670.8021 826131.7314 311116.1585 273960.9977 264427.6037 316863.5782 250154.1269 300710.8059 1612042.456 313932.6403 265976.761 1426493.103 249146.79 275306.78 681924.725 0 111418.2455 126111.0871 1484138.522 1130173.618 2473113.923 1776029.139 144384.6819 557587.853 143023.8234 134794.9829 1485905.054 2207084.387 469434.188 139440.3011 1165529.172 1255208.919 788872.8832 1000418.85 1582013.726 1572560.944 162720.12 757309.4572 2159451.262 1262405.654 742058.7959 2055021.445 771125.4173 2522165.443 1095834.324 1506876.059 159927.4832 2731027.536 714670.8641 1163625.873 827261.9638 122456.5223 702910.6478 128982.8356 516823.8751 892699.7408 1107898.545 936821.0799 1523657.366 603806.6915 906695.1884 727985.7583 1144017.879 1340498.83 2872487.107 173071.2892 145159.5744 1800979.866 1209662.227 975680.1178 1803122.206 1543350.606 164252.2576 135475.625 160831.8576 1982269.682 924815.358 1191488.419 983117.3245 883052.1889 175141.1532 190157.6443 888432.9412 984000.7602 926961.2096 1542338.503 296999.4054 1506065.917 1482155.045 1132668.907 567691.1891 505649.5471 542105.078 1515738.691 475440.644 753387.0088 811415.9946 301401.7289 1231028.935 938881.8206 312369.6522 359515.8584 785374.7351 395032.9111 333500.5427 268803.4897 1402448.442 832698.113 1555586.269 351818.8322 920464.098 1394630.288 2063665.476 1262748.547 449315.2504 316889.3387 305489.7853 1827484.736 301804.4329 430360.137 410326.6264 811926.9895 2319449.452 474647.6415 478017.0678 1239108.326 591586.3952 559798.5358 1497397.565 528581.5129 791838.7907 508680.4291 1191693.199 591312.0502 1547409.704 1154173.925 1458593.344 969269.4811 971522.9968 454376.8473 1039288.917 1704208.478 535534.5987 - - - - - 370.9015 24.9 4 370.9756_84.4 1471778.923 972073.4896 302804.8292 306309.7964 0 228769.7488 300816.3576 625062.4935 738338.3939 1006548.44 1495072.578 963459.1994 1845330.77 281543.3946 513127.913 140200.7087 0 0 310528.5368 184204.8568 1178537.987 1586025.097 188848.1941 0 1274100.806 1311717.302 155965.8 1875417.25 297608.7353 90407.22897 0 0 3635976.367 0 366085.2078 708127.3846 166037.4071 991956.3909 0 168302.8924 606245.1691 2084311.698 462650.0679 921207.898 1754006.841 2325987.429 367423.4416 212272.0054 583622.2649 480232.6165 446934.5674 434592.7197 527526.3921 534228.4684 473019.7426 513990.4692 435170.1524 1449328.851 4997081.08 1748905.234 533874.2954 997751.6069 830311.7579 774125.0898 608245.4876 512266.7414 450107.8763 0 655236.7271 672512.7857 490959.7953 801221.5757 551942.0475 538961.9169 476901.2904 715469.4951 568771.9081 582394.071 624303.9024 683217.3599 600433.1121 676448.5414 687571.674 511611.8534 831332.0676 608974.4027 594423.9551 535479.3227 627810.0653 709229.5793 542912.2424 417277.7727 608786.496 746740.8518 500025.1677 503837.9377 615500.7852 220369.7181 247968.782 190692.7157 248865.374 122485.3461 795129.7553 0 0 257626.386 443390.241 1350734.598 1399360.284 3494056.985 218766.0498 306721.2108 1775424.826 857498.6949 0 0 253485.5805 337899.2672 487219.0308 778031.6563 89232.8785 101221.4293 0 777715.1555 1744530.883 579412.1602 694249.0472 391631.9352 3301130.014 1166849.226 968028.9903 726314.0756 515724.6274 236669.0293 1073769.766 311023.3131 476394.5104 541867.2103 1142560.433 511598.8933 658043.534 1038811.016 176949.4613 327521.7601 0 150524.1148 364295.768 381592.7982 283747.2824 283751.6709 777848.5351 216499.8537 299105.0831 358089.9409 521597.174 573591.6383 790335.2814 316440.147 140960.5974 130490.1232 4133763.51 2677475.27 1384858.587 715008.6236 1670484.619 257482.1078 192141.7264 240564.4391 265918.2683 1256160.451 481538.4553 0 0 798740.7224 336688.6876 780102.2738 414036.4936 90295.60483 2185021.899 557138.1753 179471.6383 302144.3634 698818.4706 409214.5069 1119792.679 875549.2304 875961.2619 472295.2984 520815.5333 277709.1935 1976139.279 - - - - - 370.9756 84.4 4 371.0091_85.3 0 0 0 0 0 0 440637.8978 0 0 0 0 0 0 0 0 0 0 0 0 0 156979.452 0 0 0 0 0 0 0 0 0 0 0 349349.528 0 0 0 0 0 0 0 0 0 0 0 574947.7509 301845.0753 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1185974.004 0 0 0 0 0 0 0 0 0 647402.1207 0 0 523817.758 939039.7366 83837.67286 0 409758.4363 590302.3781 0 0 697534.9249 733124.9328 0 0 240646.2059 0 0 270483.2794 0 780723.6075 301649.7481 285650.4984 0 0 0 0 0 0 0 0 378721.4081 680450.4486 0 0 0 0 0 1045352.05 0 0 455339.3105 0 784850.0985 923364.7578 0 500850.0827 0 0 0 0 0 0 0 210409.9744 37399.8616 0 776136.3069 0 0 0 0 0 0 114816.5656 63250.06687 0 0 0 278535.4039 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275346.5645 0 0 0 0 0 0 0 0 0 1411560.832 0 0 0 478667.5434 0 0 0 0 0 798953.6206 235547.9784 0 0 0 0 0 0 510378.2872 530273.3167 382867.5748 247775.1798 0 0 0 0 C02734;C10595;C12059;C18892 Phenolic phosphate;Phenylphosphate;Gliotoxin;Triclosan;Quinoxyfen 2M+Na;M+2Na-H;M+2ACN+H;M+ACN+Na Multiple NA;NA;NA;NA 371.0091 85.3 4;4;4;4 371.0451_77.3 0 0 0 412809.8687 2152338.829 2093853.891 1094083.551 1503411.531 488730.0056 1345729.82 1355459.476 0 0 1242472.232 1359940.683 1981085.291 1953901.885 609058.2198 1559037.865 1323071.018 1003785.918 1398833.135 765096.2917 879285.2488 2414718.528 2325789.076 1532761.335 847608.7094 2421124.796 0 0 1497913.961 1761802.634 1528348.205 1820116.964 2147739.19 2723456.542 2020668.129 1804799.133 2902840.819 2016757.383 1983708.025 1683098.431 961119.5389 2138730.562 2196942.195 0 504869.4076 3646477.057 0 0 0 494330.4009 578315.6055 1100115.719 0 1410652.97 1293159.794 607237.7541 1488806.366 665116.1597 2349218.013 2212468.069 820137.0792 1616893.122 760353.2569 0 1113842.622 1617951.791 2008094.193 1628013.986 0 963865.8469 0 1428667.48 1832616.744 1261100.222 2644139.533 1693576.87 2909008.291 1570026.918 873630.0258 2925579.806 3451085.259 1525874.856 4724239.454 2234496.385 2279301.541 1657236.588 3351721.778 1677813.895 2497000.66 2326208.378 2481304.038 673346.747 502156.7185 539735.7175 142380.8827 221726.6137 163713.2479 699102.7055 808109.831 2463499.769 1882823.59 3335764.863 2001289.662 2549612.997 2208220.264 2207142.942 1471401.154 3278153.671 2105718.237 2182580.609 2263774.567 2030170.433 2292456.395 2288580.72 2451730.681 2469140.779 2903077.234 0 609168.3969 3183953.804 2431569.965 3593269.329 2881424.73 2066912.032 1960074.416 2801747.141 3036572.946 2137218.141 3162789.226 2501885.506 1491739.089 3100724.68 1214382.898 1397653.558 1491333.771 1052696.999 1254832.957 1323555.81 1269237.184 249451.171 215816.3444 149026.6129 833886.5564 723417.754 776125.3123 895160.71 775234.0163 1664387.494 2629104.819 1252465.847 1233513.585 1834274.9 2074443.062 1560367.613 1538827.208 3034811.088 2563686.327 3616474.977 3500468.481 1784489.063 2059153.199 1026001.455 1666369.03 865834.8161 768252.5739 805565.5328 1378735.409 2716248.745 2265720.819 1251211.263 2554215.274 1900126.818 3025196.186 1410526.657 569219.0377 3249446.441 3590661.992 2460979.698 0 1250421.507 1369386.579 2054818.755 1361530.012 1646557.814 498488.8731 683819.3919 913414.602 631936.1883 C08555 Miraxanthin-II M+2Na-H Unique NA 371.0451 77.3 4 371.1008_25.2 5917925.944 5721341.375 6492166.826 3033557.896 14847391.84 15771162.43 26978247.16 3521669.372 2686929.104 3735966.99 4278546.252 29895437.25 2630265.641 3421219.386 21712283.03 2897379.606 28357827.35 4534460.121 3624935.763 7531851.285 3852001.742 4682197.144 5593021.793 19102178.95 17922789.21 19563782.89 3484971.332 3482235.962 2862845.151 2928039.666 6921724.576 5061454.35 4316435.2 4421046.276 7669896.57 2914077.455 11614451.52 3195491.674 5109194.696 4882602.62 5313850.053 5550824.93 3595758.388 3795267.942 2524313.891 4872628.466 8588348.859 8364514.083 9736412.348 0 0 0 5239430.309 4590685.774 2988978.419 14010685.56 10647020.33 8190198.394 0 30720261.63 0 7805946.284 0 20277453.69 3662941.69 6466616.879 30230490.69 6392486.762 2893948.898 8429858.752 7832235.344 7702645.921 26429348.92 29409061.46 8188314.945 10778088.73 9514540.825 4179184.907 11504660.49 8909559.509 3064937.544 7991230.224 7238246.57 7359297.134 9439695.296 16149014.5 5646922.086 7238269.951 7285979.792 14909998.19 8699557.968 7621371.821 9454764.629 22539816.64 17856836.4 18444019.36 17226019 2944919.038 0 0 6056234.563 15190401.27 2989365.131 2869005.13 3450543.736 18789216.58 5686439.685 5801496.854 2655372.824 5441804.72 10221257.94 3397944.044 15224733.09 2138319.795 5273591.24 4501844.149 5001254.83 4297867.085 4432675.867 4540832.44 41943872.94 59165919.92 4257820.729 8658630.552 8965536.391 4889379.457 5384200.857 7532008.896 6837319.354 4925749.926 5057521.337 9150931.476 6849637.538 9073335.944 11411484.39 7215855.101 9518452.066 5611398.712 6543634.794 6415671.437 3291027.233 7445478.537 16436329.28 19636616.19 13989021.85 1638595.835 0 0 2573459.545 8185781.286 2525846.557 15061599.61 16843302.6 2967336.048 4354223.181 3893825.747 3863275.296 3232625.465 12901835.2 30588366.12 3485388.031 4465943.839 5943964.296 3356918.117 2219366.932 9928307.708 4212549.528 29668877.3 29127123.41 3389840.632 4133790.607 2429453.05 4497020.209 33122911.25 16012522.86 8403375.324 8486816.705 2059236.266 4557798.947 14449075.26 3901713.8 18181739.52 2749301.688 3940528.489 3634447.251 3813025.804 5233966.721 9437635.364 8700459.193 9994688.525 8296056.652 C09266 Fraxin M+H Unique NA 371.1008 25.2 3 371.1032_78.9 2958171.515 233581.4837 574752.0324 1215864.593 2864228.192 2655699.369 1143248.976 1924228.781 2612388.118 4895059.458 4913477.598 5853994.495 3876238.743 3362160.166 1559360.122 3786057.071 1776849.218 1700462.447 3058821.089 3433006.887 5865455.213 3397696.05 2426305.699 2684932.778 2879120.117 2779062.848 2841222.142 4193529.779 3912967.251 2721033.058 3245688.497 3009885.767 1782160.065 2020626.827 2611221.026 3981885.049 5188943.637 4033522.703 2493842.641 2524363.681 2895810.629 2697488.145 5854170.851 4035430.25 3122515.921 2436108.261 975313.3352 976394.6245 0 685573.8057 1251050.161 858398.9625 1569581.875 1249086.249 2094234.604 2370330.809 2909434.564 2246775.458 2263719.5 6922972.958 2242654.885 2812841.92 3539574.309 3236364.164 3432021.288 2472773.888 2913815.665 4495714.652 4073722.955 4393084.544 1771861.485 1776421.778 1428100.102 1364226.344 3506423.329 4568865.737 1593195.001 3443385.801 2681801.164 2344920.254 3018260.57 3009611.899 4020008.504 4714530.355 2360252.413 7878632.066 3203314.006 2667723.351 2781102.872 4508715.194 2382878.076 3609828.242 2880995.533 2640347.188 1291616.649 1835149.373 432210.4399 561965.2238 1239316.991 1275386.942 1465338.493 1171186.842 3631188.062 1866946.872 3544914.881 1887893.203 2849114.101 2032444.423 2917034.685 2517043.887 809832.4405 3831549.109 2795474.875 4285304.654 2256660.972 2370633.14 1773237.401 4000420.44 3956577.295 3266494.807 1110564.657 1126556.008 4336169.324 2109353.752 4518623.827 3722084.411 3570859.85 2157675.625 4747029.496 5680695.849 3996957.521 2860193.041 4280218.696 2427430.761 7559291.59 2981027.741 4212950.093 3554566.157 5444615.946 2265651.537 2256571.107 2229432.416 1098501.925 1486387.423 740591.8873 1025952.651 1507322.291 1623175.743 1212315.387 1447751.982 3275846.652 1715564.155 1832793.438 2178868.509 3602147.535 2662396.344 2044775.879 2493094.09 2499994.136 3793083.821 4285813.777 5376852.249 2507502.949 2499995.313 2026098.884 2953381.09 2373520.363 1299016.873 1267845.59 2872764.626 4081715.001 4817749.035 1656695.002 3999515.272 5221224.156 7103846.284 3455583.273 2601453.441 5132413.023 3788829.807 5177074.866 3391287.002 2548866.74 4231534.945 4039470.572 2278740.135 2309270.875 1699891.273 1916606.444 833336.2976 2265835.687 C06924;C12089;C13836;C14647;C14796;C14797;C14798;C15056;C18693 Clozapine;NAC-Diketide;CGS 7181;Braxoron;9alpha-Bromo-11-oxoprogesterone;9alpha-Bromopregn-4-ene-31120-trione;(1R)-Hydroxy-(2R)-N-acetyl-L-cysteinyl-12-dihydronaphthalene;(1R)-N-Acetyl-L-cysteinyl-(2R)-hydroxy-12-dihydronaphthalene;(1S)-Hydroxy-(2S)-N-acetyl-L-cysteinyl-12-dihydronaphthalene;224-Trimethyl-3-(4-fluorophenyl)-2H-1-benzopyran-7-ol acetate;Terbufos M+2Na-H;M+ACN+Na;M+H-2H2O;M+H-2H2O;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+2Na-H;M+2ACN+H Multiple InChIKey=QZUDBNBUXVUHMW-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA 371.1032 78.9 4;4;4;4;4;4;4;4;4 371.1664_42.5 1263503.771 0 0 0 2918186.819 3071927.058 1646532.853 5157865.589 4474904.402 3282294.029 5299224.627 11347784.32 10978976.27 5396596.71 4838341.155 5063640.543 6732946.541 4341180.989 2402648.018 3181520.572 1526628.669 0 3129564.566 5825111.31 1908019.243 1790081.056 6163625.999 0 4671608.31 0 0 2498414.035 4522486.956 5047865.389 3029738.91 2766565.244 4934493.501 2543734.484 852879.2759 2897689.096 1291899.408 2808526.301 2053220.69 342126.549 899483.7079 1165139.572 0 0 0 0 0 0 1137995.409 1297597.033 4638735.809 6418225.361 4073292.864 768167.7342 0 8521027.971 6056504.936 3920051.904 1547756.524 2737337.668 613914.2862 1492637.449 1149769.753 8990199.802 3830823.034 2751760.407 2761219.523 905762.273 509003.9843 684506.7039 1960049.142 4687271.167 844221.8303 3605606.732 3740748.259 4186173.196 1483103.794 5474986.97 895166.4364 3839033.057 3942927.482 0 8705451.658 1751308.79 1017180.623 1457011.179 80693.66154 3662045.768 607051.0482 716889.9612 0 0 0 0 0 0 836502.7689 1389793.134 4808754.189 2072232.99 7127777.526 2323619.852 9327002.161 0 1522959.553 4572432.067 4185157.507 2142381.641 6886263.191 2107293.814 3563558.763 829372.3433 4715902.363 2365368.998 1351601.879 4204463.661 459131.6289 860055.1414 4539639.431 3103743.793 3429611.109 2220508.772 1538595.231 1365924.057 5217195.083 3186731.787 2056187.701 4154814.754 2802445.324 3032386.447 2142731.755 3872427.474 788344.4784 757706.0738 2360714.77 739810.6734 659289.7242 808792.0494 0 0 0 0 0 0 909885.3309 1067263.093 2326980.588 2904214.932 5009132.462 3526074.109 2439111.991 1342683.164 0 7407724.826 2938585.066 5075033.997 3333925.324 1802205.169 0 0 0 4631517.044 1441445.832 5250835.447 624682.3696 2297242.848 3452545.328 2865327.157 1115425.013 2660804.474 1752429.348 3245755.698 2639229.813 696668.6608 7321581.811 2147844.958 1892266.217 2237502.899 0 0 1631849.713 1091859.693 1305935.765 0 0 847923.2515 0 C08278;C09275;C14570;C16658;C19402 Suberic acid;Cork acid;18-Octanedioic acid;Octanedioic acid;16-Hexanedicarboxylic acid;Mammeisin;Dimethyl adipate;Dimethyl hexanedioate;2-Propylglutaric acid;2-PGA;Dimethoxane 2M+Na;M+H-2H2O;2M+Na;2M+Na;2M+Na Multiple InChIKey=TYFQFVWCELRYAO-UHFFFAOYSA-N;InChIKey=JIFOADIANOIMSK-UHFFFAOYSA-N;InChIKey=UDSFAEKRVUSQDD-UHFFFAOYSA-N;InChIKey=IFNXFIJXYVEYLF-UHFFFAOYNA-N;NA 371.1664 42.5 4;4;4;4;4 371.1821_43.2 0 0 0 0 0 0 1037527.217 0 4371024.684 2454961.949 5781438.856 12258468.74 12006454.41 0 0 0 6656473.416 0 0 0 0 2385821.248 0 0 0 0 6605854.435 0 0 0 3148523.708 0 0 5341778.694 0 0 0 2397872.451 0 0 208537.6576 2397605.322 0 0 0 0 0 0 0 0 0 0 0 0 4556438.442 0 0 0 0 6719899.155 5104435.226 2880623.744 0 0 0 0 0 0 2437416.769 0 2742539.88 0 0 0 0 0 0 0 0 0 385537.0208 0 0 0 0 0 9263158.94 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6396168.229 0 0 0 0 0 0 0 0 0 0 1567434.396 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3193070.198 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2336542.539 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C07219;C14648;C18917 Zolpidem;6alpha-Chloro-17-acetoxyprogesterone;6alpha-Chloro-17-hydroxypregn-4-ene-320-dione acetate;Cypendazole M+ACN+Na;M+H-2H2O;M+ACN+H Multiple InChIKey=ZAFYATHCZYHLPB-UHFFFAOYSA-N;NA;NA 371.1821 43.2 4;4;4 371.1859_103.5 5554677.004 2703467.461 3220862.163 3508209.355 11937465.27 11365859.86 4470139.901 5156715.094 6768385.82 7065859.717 7243878.539 4507059.127 5237468.865 8198304.273 5817442.922 7776709.428 6396966.395 5778510.683 5854026.453 6241536.67 8406193.303 7843525.197 10081800.34 6910958.133 10952810.19 11032200.05 5921835.705 7544806.044 7252971.825 6154599.453 6804688.061 7093349.094 6475404.159 5941122.836 7323607.283 6217058.42 7030420.733 7015473.329 5906043.277 7362585.535 6288308.547 8229852.378 7736955.604 7531938.793 11707037.49 10750230.35 2838893.231 2815566.762 1856253.191 4764950.804 11231801.04 11527900.29 8467077.224 8471257.641 5840881.85 5018804.384 5516856.182 5153246.605 5694351.625 5375775.666 4683718.389 5758499.825 7228196.868 4973350.251 6020273.235 5111235.55 4735449.019 6544538.653 4988048.048 5336515.076 5777326.319 6294999.416 8711214.726 8668326.911 5908500.363 6863089.377 6091489.491 5291240.093 5714424.673 5556109.775 5187295.103 5949588.932 6810907.748 5612404.108 6358194.898 4435619.597 5538634.777 5351045.467 6727478.808 7479673.774 6376828.999 6932786.98 13083079.13 13148881.41 12560573.48 12744371.16 4811773.174 4364222.648 8153113.999 8113564.736 10584463.42 10490885.18 5256906.332 4715267.948 4307581.683 7436503.411 5928363.92 6515866.599 7251632.536 7912456.276 5498778.268 7070692.753 5581085.35 7176711.879 6167507.739 6092689.633 5771549.66 8458205.097 6915547.392 6887367.155 9995875.772 10482237.72 7523113.856 6133957.899 2361159.439 3531058.358 6542928.617 6804039.254 3660616.738 2106106.757 4774089.158 4758833.995 3536813.813 5892215.672 5503837.412 7028439.255 6628648.42 7824373.135 7775857.987 8716453.693 13022817.17 12530081.19 7227140.829 7396573.449 4091373.523 5231979.214 4322530.114 3473029.424 10028382.17 10046095.61 6448017.895 5373088.266 7275103.783 7001859.38 9391286.101 5783087.688 8148067.91 5882067.916 5435660.766 4271520.395 5863899.34 5484295.912 5659116.914 5356491.81 6078507.379 5664400.661 7175356.667 9637663.307 9602204.742 5630905.44 5686713.767 8599592.648 9231132.665 5129275.133 5342040.418 4463887.571 6759543.345 7393684.668 4190509.796 8896637.809 6238750.842 7115248.21 8371712.446 11937392.48 7281817.387 9281156.544 10460471.29 3362398.611 3232581.707 4702296.923 8172776.151 C09147;C15313 Calanolide A;317beta-Diacetoxyestra-135(10)-trien-6-one;317beta-Dihydroxyestra-135(10)-trien-6-one diacetate;6-Oxo-17beta-estradiol diacetate M+H;M+H Multiple NA;NA 371.1859 103.5 2;2 371.2123_92 4306416.689 1141341.055 522690.6982 1019645.597 1259338.074 1289403.805 0 0 0 0 204259.8829 0 0 756669.4311 0 0 0 0 0 0 140579.1572 1650980.305 0 0 1520090.504 1418012.709 0 0 287005.301 0 0 0 0 0 100984.8261 0 192048.3371 88273.46274 0 0 220044.5664 353552.658 123209.4527 0 1516026.786 1505367.846 1763549.737 1706932.681 1535657.694 1948984.405 2558181.811 2299646.236 0 0 0 0 0 0 0 0 0 0 1631245.178 124919.4223 106982.6789 0 0 0 0 0 0 0 0 0 54475.43627 189774.2379 0 0 58439.62939 191442.4226 0 0 1210132.975 435961.113 434959.075 0 0 0 118510.061 415725.3556 0 0 1261971.441 1065432.224 2416733.269 2394924.383 1439884.097 1609874.668 2305785.253 2613055.466 43845.69739 0 593809.6877 0 0 0 158651.945 285793.078 837868.1866 281117.5976 285033.3748 181116.2064 1482255.758 277279.1629 0 0 0 0 0 365458.3747 0 0 0 153250.4428 0 0 0 0 0 0 579060.967 0 0 0 1487962.057 0 0 220797.9121 766130.0831 0 1273771.495 1185626.796 2180992.671 2363381.317 1606217.947 693983.4867 1029136.24 1032194.915 267878.0097 272636.9778 449030.3911 0 0 0 0 373718.1 0 0 0 0 871707.6781 707506.2023 0 0 0 811756.5077 0 270519.8223 272689.2845 533551.7379 0 0 0 0 0 0 0 0 588134.975 0 0 0 398626.4449 0 481638.2914 533322.8613 537194.8623 887263.0538 1017212.76 759177.1107 4316471.087 C00062;C00792;C02385 L-Arginine;(S)-2-Amino-5-guanidinovaleric acid;L-Arg;D-Arginine;D-2-Amino-5-guanidinovaleric acid;Amino acid(Arg-);Arginine;2-Amino-5-guanidinovaleric acid 2M+Na;2M+Na;2M+Na Multiple InChIKey=ODKSFYDXXFIFQN-BYPYZUCNSA-N;InChIKey=ODKSFYDXXFIFQN-SCSAIBSYSA-N;NA 371.2123 92 2;2;2 371.227_33.6 0 4513199.817 1223845.234 501338.2994 1016928.798 990584.8881 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2757400.998 790171.208 895130.5086 0 0 0 5260249.408 0 1441975.273 0 0 0 13189569.4 0 0 0 0 0 0 1553341.11 0 780409.0951 954672.2148 1019115.84 785389.4485 4489884.75 5278105.933 1186920.026 1357260.255 821242.1013 644602.6105 0 1249090.699 0 0 0 0 0 2324342.365 0 0 0 0 1481779.272 0 0 0 0 0 1200465.098 680099.0732 913766.7175 0 0 0 0 0 5258427.631 0 707325.8084 1490098.638 0 14203652.29 0 0 0 0 0 0 1149471.925 1258154.638 878092.5842 1034526.923 4514001.182 4953797.415 1659863.97 604513.9464 678034.3346 627037.0729 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 383260.7532 986831.3171 0 0 0 0 0 0 0 0 2332699.601 1295078.715 0 1150409.283 0 0 0 0 0 0 1513758.087 1108748.13 847058.4773 1057799.714 5365331.705 3874011.65 691262.2794 1325303.893 0 130042.8623 0 0 0 0 0 0 5722980.439 2727550.45 3744434.195 9559265.965 0 0 7710592.963 0 8276826.095 2363005.888 0 0 0 0 0 672559.835 0 5425172.635 0 2139624.039 0 0 0 0 0 0 0 0 0 117256.1674 59596.74752 289525.8982 0 4472640.846 0 C12490;C17075;C17709;C17976;C17977;C17978 Butenafine hydrochloride;Timosaponin A-III;Fortimicin B;Fortimicin KH;Fortimicin KR;1-epi-Fortimicin B M+NH4;M+2H;M+Na;M+Na;M+Na;M+Na Multiple NA;NA;NA;NA;NA;NA 371.227 33.6 4;4;4;4;4;4 371.2812_21.1 2122624.271 7189827.473 0 0 893882.8434 880179.3689 1024236.522 1378244.282 1985880.431 1371142.034 1780155.444 1076283.98 1745967.846 1489578.363 1155452.31 967857.0501 2001421.848 1136706.459 1456214.161 1148070.797 1740648.963 1604320.011 1765274.125 2317119.164 781045.6979 710622.0979 1826468.958 1984108.275 1530831.479 0 1547213.881 1562929.806 1541209.725 1075541.113 1600901.924 0 553525.2742 1453360.122 1569776.499 562024.1063 1414490.113 2189592.882 1383016.62 1246508.59 890863.1766 725353.7403 555277.2552 577720.8903 562030.4866 0 0 0 0 0 6505964.027 0 1929976.442 3692243.379 7112215.428 3420052.376 1738253.72 0 2956644.07 1941538.694 8652063.509 5342265.616 3743590.939 9986936.743 2858583.882 0 7635989.735 5130544.141 0 0 1327614.062 5650592.754 3831775.533 2057411.347 8040808.078 13197428.91 1901485.886 7997467.479 7254601.975 0 0 0 0 4998127.07 1044990.604 4401764.123 2162262.533 7207469.451 1413213.048 0 0 0 6277979.779 0 0 0 0 0 4058431.615 8798134.715 2275674.957 1150874.229 4318717.281 4125800.631 8886941.33 0 11796487.61 2633480.396 1302980.977 4055655.747 6302436.08 9416984.584 2688354.773 9446931.985 4707654.992 2665027.609 0 0 6108034.814 9145801.741 1419662.643 0 4423289.274 3778838.886 5554104.873 0 1791084.116 3974397.4 8761406.038 6335804.093 1525805.062 0 0 1955740.75 3564907.217 4216041.317 0 0 0 0 0 0 0 0 0 0 5469375.352 0 0 0 4034040.793 0 0 0 7760742.165 1859026.565 5712226.662 8743341.699 3688637.987 0 6836948.099 4127802.518 10111754.1 0 0 2428378.761 3881305.329 6126756.715 3796550.372 9252592.115 6171062.515 6422189.151 4422098.414 8525072.744 6163891.434 4649322.581 0 4307118.63 5674172.398 4979587.761 0 0 0 0 0 0 5000912.335 C13674 1-Naphthylacetylspermine M+H Unique NA 371.2812 21.1 3 371.2984_25.7 18288810.2 7778874.016 8068232.615 7421023.868 235932.3165 276227.7161 0 0 466515.2332 268709.0032 1807420.743 0 95937.83147 0 0 0 0 480407.0173 0 0 0 0 502926.1596 73089.15525 203989.5334 0 0 0 0 0 497716.682 559716.9893 0 0 0 0 0 0 0 0 0 101610.9357 0 0 0 0 7217961.642 7673873.04 7008534.149 4837552.406 8234732.348 6884774.298 0 239499.418 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1036284.671 0 0 0 0 0 0 0 0 0 0 0 0 0 0 89879.06556 0 0 660640.1134 0 0 0 0 62763.84603 265582.0987 0 7575018.792 7371288.224 5564160.294 4843294.904 9135200.086 8957551.37 479397.892 0 0 0 0 0 0 0 0 0 1592951.114 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2553299.492 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9892129.092 8669703.645 5158980.089 3920813.353 5894971.178 7072982.35 396468.621 532405.1802 970671.311 383715.8228 0 346460.2753 0 925606.5753 376163.8357 0 0 0 0 0 0 343705.5096 0 0 0 0 547943.5766 0 0 0 1116123.387 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6109220.981 5945775.239 4547993.928 19815228.17 C15422 2alpha-Methyl-17beta-(tetrahydro-2H-pyran-2-yl)oxy-5alpha-androstan-3-one M+H-H2O Unique NA 371.2984 25.7 4 371.3152_275.1 1167064.251 2088015.549 1335400.874 868782.5916 1475724.687 2054825.919 1108426.256 1725732.716 1140291.934 2577014.316 1159693.023 3046826.172 2147179.103 1426679.813 3169064.467 1560248.455 1506012.013 1417592.14 2008223.485 1319820.475 2717113.225 2559885.731 305344.2128 2778316.335 1692876.253 1376143.733 2722735.16 2112323.975 2387913.77 3075734.912 3051325.932 1932966.039 1152751.829 2114514.361 2593084.075 2736864.575 2745624.109 1851952.923 1645258.565 2109213.191 3656989.995 1052242.097 2448855.777 2042985.433 2577367.258 2295472.771 2153854.501 2129079.172 553228.2206 1756698.496 2220493.217 1294586.746 140971.7853 1666447.666 3045656.173 3004197.81 2699520.284 2491368.105 2471953.398 2758102.3 3170987.331 2518974.352 1965089.286 1666182.362 2582979.634 1384498.378 1761901.056 637381.6246 1805239.983 1395459.821 1429430.756 956537.5784 1883591.204 2108298.667 2746633.362 2772517.901 2124160.256 2536288.113 1081842.369 2168271.331 683058.1554 528755.8185 2858322.695 996562.6493 2043711.995 1738416.621 1984718.84 2635022.806 2715417.517 2041138.06 1690473.777 2615007.178 1711998.218 3308491.541 2354201.466 3107236.285 1734267.79 2931966.751 1774000.949 2178716.527 2723697.485 1120810.536 1258858.418 2110165.671 2932273.708 1197988.286 2564012.648 1830162.137 1907990.514 4107943.707 2668617.898 3175418.898 1693335.915 935075.3433 862555.0177 1793019.973 2677938.299 3881845.919 3250190.965 1395767.935 2871431.495 1904617.066 2319557.568 441206.663 2413994.658 2101185.853 1971656.273 1600972.871 3133852.535 2367485.2 1538874.6 1194807.034 2596378.616 326333.9168 3055610.152 1921202.334 1310973.012 1266828.824 1400362.117 2686238.491 2887809.914 1239564.829 1691936.868 1039365.923 2107868.58 1740739.591 2564275.089 1116615.72 1311295.407 1403427.595 1834313.613 1845425.838 2875508.898 3626261.464 3666998.008 3592439.47 3077736.043 3364842.158 2532703.477 2505194.374 2212273.11 1259646.186 1515407.722 1103884.514 1391180.389 2964557.306 3356350.986 0 1184543.406 1283014.465 2052408.266 2751065.827 2289195.735 1376894.21 1126117.625 1645247.832 1589662.796 1410734.465 513063.8103 1811871.917 2477608.088 1986772.942 2976523.449 1702046.35 2406476.892 2289619.682 2535799.87 2333018.13 2433307.906 1938555.205 656482.4549 C14240;C19625 Di(2-ethylhexyl) adipate;Dioctyl adipate;Diethylhexyl adipate;Docosanedioate M+H;M+H Multiple InChIKey=SAOKZLXYCUGLFA-UHFFFAOYNA-N;NA 371.3152 275.1 3;3 371.358_25.5 12908038.54 7744788.218 7653930.135 6498194.994 140441.4217 0 0 3359495.839 0 698284.7463 0 0 0 0 0 0 0 0 0 0 1241473.512 0 0 1727076.849 0 0 0 0 0 0 0 0 4936811.201 1668040.592 0 0 0 0 0 0 0 0 0 0 0 0 6904120.898 8584124.363 6986720.797 7281241.021 7500976.329 8709919.373 507726.5816 609201.87 397376.0689 395635.0464 655505.9273 769686.0594 359640.9644 455035.625 391357.3955 483084.4982 1373680.148 0 0 0 0 0 0 0 0 0 1628044.092 1554213.398 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 525238.4885 0 1077311.85 0 10396711.48 7442228.546 6873507.489 7060139.37 8345297.884 8133133.156 515781.0996 719943.3886 0 0 0 0 0 0 0 3178418.242 0 0 0 0 0 0 0 0 0 0 1010797.426 803947.8734 0 0 10384503.11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1243244.724 0 5988855.387 5354148.129 7247735.118 6180602.244 9173190.175 11100329.12 541127.142 361542.6754 180354.4647 169333.3231 3009757.203 164921.9369 172981.4617 181056.506 0 0 0 156179.7266 0 0 0 965174.0379 0 0 0 607888.0263 340291.0168 0 0 0 0 0 6762864.418 0 0 0 0 0 0 0 0 0 753040.7325 0 1009721.052 6382452.196 4864472.548 6554568.798 10751195.57 - - - - - 371.358 25.5 4 371.8842_15.9 0 0 0 0 41205.2299 54402.87346 0 0 57809.5006 0 0 0 0 0 0 0 0 96666.57521 0 0 0 71064.13482 0 72153.00499 66849.49078 65367.63104 72643.47319 0 0 0 0 0 0 190761.7475 0 0 0 0 0 65671.75207 0 0 0 59973.40327 58515.83631 42119.74554 0 0 0 0 0 26625.422 51371.41885 80594.414 63192.15758 64529.6596 62733.5574 58131.84342 80642.53265 84725.00715 0 0 0 113862.0761 128083.1007 88946.43651 128653.4049 0 99678.36808 69133.82862 78922.53648 80013.55318 101599.677 110787.8837 111897.0677 97904.36118 66032.38534 43216.04449 0 93801.01891 0 0 71760.223 76658.75049 56030.58061 65672.723 41138.35 92109.99213 88962.14872 53561.06284 80222.23099 96570.29621 81082.96558 79095.86182 48688.80421 39221.21468 0 0 78951.67403 0 64053.35425 71469.91814 55585.08198 48490.02046 48714.57065 50954.77914 74896.95516 66354.01856 0 0 0 68594.50565 0 0 0 64037.75275 55867.5806 0 78710.96514 46806.17267 85110.08824 73877.28558 69594.95195 61242.57655 0 0 44267.86405 0 0 0 0 0 63604.39318 62209.86966 66161.92507 71086.56696 49718.08153 62675.82523 0 72321.87158 60162.72975 80811.03872 71623.14718 0 0 0 0 50406.87962 50896.57323 106595.3232 69764.44416 84750.70705 0 80843.20047 96663.50169 75906.09524 72076.81279 70919.30713 0 0 69170.36363 90277.13594 59031.08966 78299.85925 83351.12942 78646.05387 107173.0189 67909.79239 100132.8474 51053.02148 0 0 95044.05083 80749.64864 0 78948.37955 80200.49413 74470.5768 115218.4761 54833.14958 108213.1884 45928.28406 0 48186.21292 87751.76512 100112.2343 82948.38087 79189.13016 0 0 58739.33481 - - - - - 371.8842 15.9 4 371.8951_69.8 2429111.075 762847.0509 1013421.661 1004262.474 967679.8119 1171007.457 682313.4682 0 0 384407.3293 2387919.167 684003.0856 1866766.347 0 4814810.186 719527.4716 0 815941.9212 0 1053268.245 0 0 0 613474.4599 561315.551 1043831.481 526470.0047 0 951442.2969 0 1042810.408 402328.4216 1285229.333 2457672.721 1260156.057 0 407597.1507 632347.3005 0 0 1164433.489 276931.294 419683.9285 836634.2442 1004641.636 1027661.782 1224003.075 1174318.053 1048314.706 1408053.31 1082168.719 1159500.981 572066.5157 660300.9455 0 0 1714493.114 0 859096.1851 172544.9238 555838.5992 156913.5326 697254.4571 1432818.896 0 640482.6267 122784.6837 675852.455 0 0 1072331.791 2884239.263 508794.7878 607257.6789 0 4358393.745 0 1815765.142 1401369.797 0 1143836.512 0 380524.0868 0 1910721.338 0 193767.8109 1004389.12 0 643169.8029 0 0 1860162.28 374899.9632 1228775.314 1218647.661 1531913.19 969944.7786 1215243.919 1025136.52 1311651.728 869005.5868 2249102.125 0 0 897217.7977 0 0 554637.0934 0 0 0 0 856430.7551 0 0 0 0 0 0 874902.5709 576650.8537 0 0 0 3813965.661 0 452025.6626 1299562.997 293608.64 1495737.266 2541648.962 0 0 0 1654689.037 1750144.756 0 1748569.239 0 676149.3649 419227.6746 1110475.681 993232.7808 1135637.985 968142.8555 1201509.978 1109119.778 715508.8087 280115.6641 0 0 1053809.421 0 0 0 0 0 0 0 0 1025053.587 0 0 0 2079217.184 0 756876.4198 1017667.196 0 0 334895.8458 0 0 1051718.115 4477588.282 0 0 0 1693117.157 1616735.25 0 0 1619457.038 1125056.553 719605.3559 821570.2275 1074330.644 1000536.428 977654.4938 2544393.481 C15244;C18099 7-Hydroxy-12368-pentachlorodibenzofuran;24789-Pentachloro-3-dibenzofuranol;12378-Pentachlorodibenzodioxin;12378-Pentachlorodibenzo-p-dioxin;12378-PeCDD;PCDD 54 M+NH4;M+NH4 Multiple NA;NA 371.8951 69.8 4;4 372.0657_101.2 0 0 0 2402946.411 0 0 0 0 3095170.121 0 0 0 0 0 246980.7279 603869.5815 0 159801.8964 369618.3151 422288.6227 0 130116.0827 130223.2517 134055.4891 0 152482.2535 137975.5631 131362.185 533806.2701 359139.8133 167770.8573 180901.1615 278130.9745 0 131057.2787 129092.9339 132566.0501 132615.2218 569576.7616 366393.1585 143849.4751 170894.8337 215737.1812 234477.2573 0 338965.4587 135273.1181 132591.0562 217874.8876 0 0 0 0 482572.1964 0 857546.054 497881.0962 559467.8519 490396.4252 297617.5533 0 674315.5968 813420.3309 1559462.531 1024563.723 2140391.625 849737.4232 1083509.207 304938.6445 881543.0754 884821.8684 977023.6242 1337623.266 1571662.217 628561.6759 0 901678.9761 1496355.564 1059205.824 399573.2983 945983.8769 743210.6455 779746.1106 0 582369.0094 0 250075.8542 269121.4902 633533.0588 0 812871.999 466626.5756 0 561925.5469 0 0 497181.583 447886.1056 289676.369 384745.9212 546286.1256 499473.1594 223885.6807 286749.4995 477382.9334 478859.4043 487899.171 625572.3263 601424.7398 4373814.677 301353.3428 567427.3221 214783.0799 431181.622 282603.7527 472428.165 518762.7056 383920.4741 344317.525 322967.4898 496472.7662 472315.0115 187278.1712 378194.4889 425563.0544 166767.6621 325200.3163 351718.3908 100371.5764 162322.8668 397638.9041 321331.7175 246928.8472 280830.5797 90075.9099 210678.788 218083.8254 315931.6353 318172.5443 286874.9069 99406.90357 285538.7047 404794.4302 494676.3889 443149.3012 1164039.688 772153.5301 0 939204.1348 1261333.255 256921.584 1224445.225 751720.3443 810191.4006 569777.8486 1678732.872 0 0 491928.5316 0 0 0 0 0 0 0 936765.2419 915212.0456 929001.1013 338038.7282 156409.4558 0 411928.686 0 0 0 743460.3799 168215.6681 0 0 0 319360.1351 130014.6322 0 278989.5873 0 519545.0615 646988.9675 630712.2048 0 1218247.653 C11226;C18932 Fenarimol;Triarimol M+ACN+H;M+ACN+H Multiple InChIKey=NHOWDZOIZKMVAI-UHFFFAOYNA-N;NA 372.0657 101.2 4;4 372.0876_71.4 3928956.27 2273608.532 4669411.915 4964335.449 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1520171.078 0 0 0 0 0 4415319.934 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4905742.967 5154829.157 2779278.964 1587140.881 1708101.139 1645253.678 0 0 0 0 0 0 0 0 0 0 1004885.563 0 0 0 0 0 0 0 0 0 918371.2142 0 0 0 0 0 0 0 0 0 0 0 0 0 0 991423.6207 0 0 0 1450918.203 980056.1589 0 1604336.943 1622723.807 1542109.513 1966913.656 3904492.852 3608400.362 0 0 0 0 0 0 0 0 0 0 2062825.077 1968037.995 0 0 0 0 3194889.858 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3011548.794 3111294.127 1653013.698 1025492.832 2771684.652 2900615.096 0 0 0 0 3391332.418 0 0 0 0 0 0 0 0 1638004.144 0 0 0 0 0 0 0 0 0 0 0 0 944355.171 12708945.9 0 0 0 0 0 0 0 0 0 0 0 2891622.713 2913206.474 1105956.619 2774062.57 C03174;C05247;C06499;C07104;C07342;C12600 S-Succinylglutathione;10-Hydroxydihydrosanguinarine;WIN56291;5-(3-(26-Dichloro-4-(45-dihydro-2-oxazolyl)phenoxy)propyl)-3-methylisoxazole;Loxapine;Quinethazone;Phenolsulfonphthalein;Phenol red M+H-2H2O;M+Na;M+NH4;M+2Na-H;M+2ACN+H;M+NH4 Multiple NA;NA;NA;InChIKey=XJGVXQDUIWGIRW-UHFFFAOYSA-N;InChIKey=AGMMTXLNIQSRCG-UHFFFAOYSA-N;NA 372.0876 71.4 4;4;4;4;4;4 372.1002_24.9 984611.6664 0 0 0 4560885.494 4013795.013 8198448.31 0 0 0 0 10290841.09 0 484755.6592 6366104.897 0 10211740.4 1381797.733 1050153.496 813143.6923 0 296101.6449 1184782.075 4583426.173 4172214.462 4203978.095 557548.4617 0 1482736.344 0 1100136.096 1553783.622 563146.0097 780644.5581 1916606.318 0 0 298997.6792 806385.4725 1567961.529 803510.0838 223515.4601 3030938.87 331185.9998 690030.2169 1141076.715 2350691.135 970780.8646 1033590.373 0 0 0 960552.3503 709045.58 0 1665226.716 1608009.727 900156.3436 577869.1641 4070770.997 0 0 0 2533930.991 434519.3858 0 5475888.067 664301.0031 573673.0738 1839231.202 6131635.231 4365560.636 3708095.908 4377716.722 465886.781 1364511.226 1751984.028 1722763.842 6667528.944 8793926.124 10617049.25 124156.3187 4329126.681 6423294.381 8194549.87 0 0 2377106.72 1520511.525 1743506.985 2640657.273 713252.3416 1562178.969 3699311.432 0 0 2070212.065 1723691.118 0 0 913979.4337 1997512.16 1607711.95 449038.9375 2320982.487 2032293.747 6468056.625 6197205.442 0 2346916.329 465259.6469 4470290.481 1464680.947 5490056.468 0 0 1587746.376 2671030.96 3241858.514 2183650.503 4676148.149 6935477.597 6810361.95 4760201.531 3764840.753 553283.7106 616526.6987 5540795.333 810339.0507 609229.0978 670355.4353 2707474.45 1194434.154 1123141.968 1555614.12 660263.5958 738727.9593 791461.298 836838.3151 1118454.325 1122803.444 1205645.205 3418202.004 10535166.99 1008136.562 0 0 0 972662.9779 1993393.142 447087.8783 2935162.651 3873713.037 291768.58 0 453840.0201 0 0 2397270.736 6705170.287 1319438.557 2770905.28 797778.8311 571062.3116 2471624.44 2579892.13 2650770.585 7681552.37 7829817.984 0 3258746.86 2980426.879 1298510.924 8345980.158 5539201.118 2160413.815 2499682.896 2557774.357 1015247.053 3323562.746 853751.1483 4013044.252 2860321.069 978984.3451 380424.002 555121.4798 1431942.196 821863.4739 5114155.96 2215535.269 944026.8171 C12679;C13652 Berberine chloride;Ampicillin sodium M+H;M+H Multiple InChIKey=VKJGBAJNNALVAV-UHFFFAOYSA-M;NA 372.1002 24.9 3;3 372.1368_95.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 418865.1911 0 0 0 0 0 0 0 0 0 582915.012 0 0 0 0 0 465081.8385 0 0 0 0 252397.308 281696.9226 0 539782.5256 0 0 268920.6861 0 0 338400.5678 0 527445.3308 0 0 0 0 0 0 724988.4251 0 0 0 467133.1458 138373.647 257046.1769 0 0 863061.5444 0 0 0 0 0 0 0 0 60012.58379 0 478847.3639 0 0 76005.37567 95768.17463 0 0 345583.8788 0 263900.3922 590155.3556 0 0 277359.7563 0 0 0 594688.2459 0 124437.3576 0 0 0 595160.0915 0 0 0 0 0 0 0 231310.0002 1033679.162 390398.3773 1004549.5 0 1111922.008 0 0 0 0 0 0 0 0 0 0 71653.50747 0 361916.3287 0 0 0 259529.04 120567.0993 0 0 0 0 860616.5316 0 0 0 0 291111.1432 0 0 299965.3665 377964.2152 0 0 671335.3671 963696.9121 1066095.832 606077.0129 164465.2618 1244795.478 598449.7622 1100704.849 459780.312 0 837732.8728 0 285449.3368 517156.8687 0 0 0 0 C11729 Hetacillin M+H-H2O Unique InChIKey=DXVUYOAEDJXBPY-NFFDBFGFSA-N 372.1368 95.1 4 372.1584_28.1 87802561.98 0 7283586.679 7310180.18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6556120.493 7251977.757 0 0 27700910.84 25273564.26 0 3556309.391 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29157971.45 29555951.58 0 0 30728320.61 27291974.11 1842105.473 1723668.807 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7700713.56 1437076.806 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26197745.5 21133344.69 0 0 13588592.82 12443931.03 3769033.548 4491940.89 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4718525.807 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13054496.45 13913256.45 0 108744790.2 C07156 Trazodone M+H Unique InChIKey=PHLBKPHSAVXXEF-UHFFFAOYSA-N 372.1584 28.1 3 372.1847_97.2 0 786885.2106 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20758.28734 0 0 0 0 0 0 21960.81252 0 0 0 0 0 0 0 0 0 0 0 0 0 38617.85951 77686.80438 0 0 0 0 149783.406 0 0 0 0 0 56777.82715 0 16866.47158 131886.4768 181112.4878 0 168947.3897 64401.93045 0 197196.8013 63628.86105 0 0 0 427789.2498 0 0 0 0 0 0 0 0 0 2427219.498 0 0 0 0 0 0 0 0 0 458661.6785 0 274309.3287 0 0 1058261.278 205115.2254 0 0 1216396.898 954795.9043 0 0 0 0 0 0 0 324704.9428 0 0 184647.8294 0 0 0 290551.5645 0 0 0 0 0 0 841767.606 495519.2014 0 0 0 0 0 0 0 0 0 0 889606.0007 0 0 147141.0981 0 121452.1188 135938.2141 266737.2077 0 0 0 133537.813 159628.061 175727.0118 157254.3226 0 0 105576.3376 0 186115.8772 171834.6387 301965.2623 146412.0965 0 0 143502.6373 0 0 295253.3809 0 187940.7058 0 354770.4812 0 0 0 0 0 0 - - - - - 372.1847 97.2 4 372.19_103.5 40693266.96 20574805.06 24072383.24 25163369.39 82898403.34 80017728.96 31186878.44 36450076.26 46758790.49 48363349.22 49109884.97 33539398.54 34508730.15 57986128.55 39633893.07 50710046.61 43889920.77 40443192.01 39932288.82 43342381.51 56594491.95 54940169.8 68828296.86 48103981.8 74696024.86 75677896.38 40392038.75 50354417.1 49633222.19 42879153.62 45795513.86 48885293.08 44056449.81 40906130.43 48913513.6 48299313.8 49523370.26 49703142.2 41850699.26 50616487.94 44022004.51 57979585.26 52576234.5 51657555.53 78720414.42 75055334.69 22136536.65 21120453.57 14681097.47 32602987.58 77633204.47 77934218.83 57671184.26 57926893.07 40998420.33 35514722.11 38663645.94 36735251.65 39380005.91 38023500.75 33499135.45 40285176.02 49838152.58 34689701.83 41841389.54 35860292.77 33580437.15 45720323.4 35215990.06 37186491.38 40099100.31 44004837.14 59419894.9 58890555.22 41428561.39 47511707.92 41866204.56 37211990.2 39181703.96 39244380.4 35899436.43 41374102.96 47305506.98 38650650.81 44433527.99 33061461.18 38645680.34 37454818.59 46531113.82 51244745.63 44214919.9 48088471.73 90980221.02 89498381.9 85144945.01 86318978.08 33827525.34 31139638.97 57267938.62 55219827.93 70903237.76 71454462.71 35777060.32 32894743.09 30911531.35 50074425.13 41364400.52 45863574.33 51127231.26 54061105.93 36973111.87 49589173.07 39469231.32 50202524.24 43030861.28 42696806.68 40772466.36 57794326.84 47156871.1 47657735.06 67638476.11 70883126.08 51825493.63 42875944.87 18824436.95 27496295.1 44502679.87 48975453.87 23322341.73 13730022.82 34471422.94 36062339.17 25467044.98 40763275.46 38293948.83 48707886.27 45477816.2 54741518.52 55303577.08 61095999.59 88249580.25 86659578.69 51399933.4 51609578.18 28715235.31 31952609.27 26620810.86 24953400.09 65705773.44 66573177.73 46918308.52 36514781.16 49046238.69 47486471.55 64473652.85 43135998.26 52534976.98 48134572.35 39569864.13 28979781.77 45624698.07 33583607.97 28819771.91 37439066.67 41329266.18 44508858.82 49819588.73 63775065.23 62971144.73 41502273.55 36976990 60205703.13 60964363.54 38820394.76 42422099.72 34437122.14 52895444.26 50808222.81 30451036.04 61508687.64 46958627.65 50350632.23 57570305.09 81662532.57 55004322.88 65971746.05 71875288.12 23378594.94 22377739.85 32854979.68 57907565.98 C06863;C10647;C10847;C12170;C12187;C15177;C17309 Butorphanol;Balfourodine;()-Balfourodine;Benzoylecgonine;Zephyranthine;Pseudolycorine;312-Didehydro-9-methoxygalanthan-1alpha2beta10-triol;17-Methylandrosta-24-dieno23-disoxazol-17beta-ol;Cilazaprilat;(1S9S)-9-((S)-1-Carboxy-3-phenylpropylamino)-10-oxo-4678910-hexahydro-1H-pyridazino12-a12diazepine-1-carboxylic acid M+2Na-H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2Na-H;M+H-H2O Multiple InChIKey=IFKLAQQSCNILHL-QHAWAJNXSA-N;NA;NA;NA;NA;NA;NA 372.19 103.5 4;4;4;4;4;4;4 372.2225_33.7 0 0 0 0 0 0 0 0 0 0 1000463.541 0 0 0 0 0 0 0 0 0 0 0 0 1597808.524 0 0 0 1177682.993 0 0 2879915.246 968780.2328 0 0 0 0 0 0 0 0 215273.4045 0 0 2847652.243 0 0 0 0 0 0 0 0 0 0 0 855152.3709 0 0 0 0 0 1853367.518 0 0 0 309573.0824 0 0 1209521.553 203458.1082 0 0 0 0 0 0 913366.6566 0 0 0 0 0 789896.5518 0 2508898.244 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2316811.453 1227500.648 0 0 0 1351695.208 915907.5452 0 2902675.045 1224109.464 1194594.674 0 0 0 0 0 0 0 971289.6406 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 946029.1688 262603.9257 0 0 0 0 0 0 984765.3377 0 1766151.812 1586219.091 0 0 0 884830.0341 0 0 0 903869.2023 429228.2927 0 562084.1808 0 1945038.521 1026175.989 902448.054 2261558.939 0 0 0 2288330.612 1041951.502 0 918183.6756 0 0 0 0 0 0 C11982 Avermectin A1a monosaccharide M+2H Unique NA 372.2225 33.7 4 372.2592_29.4 6211727.581 0 0 0 5109593.477 5999699.049 13644779.13 20365538.87 21341752.37 18253239.18 33638493.66 27688999.31 27111237.8 21281947.87 17933309.24 17174601.87 15932759.18 16954752.35 24766441.27 19259768.98 20572117.03 26046021.49 3917337.183 44657622.46 3761933.962 3357911.26 33737936.08 39400738.55 17997380.2 9801423.534 27556883.93 32963575.92 4360758.17 24225217.69 19283721.33 15968130.64 29061262.78 19810870.21 19641685.3 35745675.76 19948683.98 29124966.08 15373158.5 19108594.55 2370887.01 2870926.331 0 0 0 0 0 0 0 0 19855385.91 11793766.96 609958.7703 30744846.6 18013290.11 17762593.27 19122790.28 20974198.2 32157340.73 14520219.24 21387701.75 29571510.45 22071950.33 16560533.52 30873562.47 22774360.09 38451759.68 33355564.17 0 0 24915638.7 31374507.05 33520718.57 18069233.12 17883110.38 20445189.1 19187204.3 25795039.52 32639323.35 22999862.26 23647655.96 19672268.74 19234476.3 22193349.27 21359095.12 15305135.94 21307919.75 29646483.29 0 0 0 0 0 0 0 0 0 0 20228745.1 20904253.36 17211897.05 13618376.29 22800191.8 39260516.74 42206196.9 21962008.96 21966903.19 14238851.97 22817269.01 28554710.28 35715447.42 20731743.8 22567200.2 33045187.42 24871876.77 22070697.7 0 0 21795696.58 23416361.51 21294589.43 11553174.03 18219209.2 21184866.09 26731392.69 20285556.64 17066173.93 23702023.88 32289770.56 37518179.11 19348311.71 19723586.51 12084142.45 21442808.88 21818161.55 28984438.16 0 236021.963 0 0 0 0 0 0 3617520.349 3419535.457 24593698.86 19894201.21 13917825.03 16219221.99 21253863 14176114.28 8849694.829 9881313.686 33273708.6 19743987.29 28189686.17 25286926.77 0 13833339.53 31540648.01 28646222.6 34322105.29 3367619.047 3537867.012 29566313.82 20515024.17 24662874.01 23528627.81 34220671.73 33967675.25 34328098.15 30794283.76 35046526.32 22987265.98 18454917.23 20030361.14 23650003.08 30359591.25 18930790.12 14115408.84 3736562.281 3682348.413 3681059.222 0 0 0 C17710;C17991 Sannamycin A;Istamycin A;Istamycin B M+H-H2O;M+H-H2O Multiple NA;NA 372.2592 29.4 4;4 372.2739_27.2 0 12064374.15 2863575.037 3616719.426 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3404405.219 2478916.31 10397995.5 9773375.887 4471409.008 3693902.273 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3052770.034 4391106.206 9878211.41 8517236.475 5219756.812 3988871.106 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3360421.471 3731549.108 8083379.182 13183297.43 4148833.272 6138737.197 0 672076.1694 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5460656.847 5440482.224 13675213.64 390448.4442 C14833;C14835;C14837 91213-TriHOME;9(S)12(S)13(S)-Trihydroxy-10(E)-octadecenoic acid;(10E)-(9S12S13S)-91213-Trihydroxyoctadec-10-enoic acid;91013-TriHOME;91013-Trihydroxyoctadec-11-enoic acid;(11E)-91013-Trihydroxyoctadec-11-enoic acid;910-Dihydroxy-1213-epoxyoctadecanoate;910-Dihydroxy-1213-epoxyoctadecanoic acid M+ACN+H;M+ACN+H;M+ACN+H Multiple InChIKey=MDIUMSLCYIJBQC-MVFSOIOZSA-N;InChIKey=NTVFQBIHLSPEGQ-SYMVGPSASA-N;NA 372.2739 27.2 2;2;2 372.3109_17.8 29047771.77 13789275.27 11564195.47 10627962.88 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8852100.027 8611195.027 13355327.55 13978577.08 15943099.19 13926534.44 271340.734 0 0 255243.3441 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258852.6908 256030.1701 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241436.1914 14857573.19 12945435.69 13039296.75 12174497.54 15638364.28 14162237.26 246842.1798 268098.6721 0 0 0 219730.7283 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 442711.4808 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305188.2783 0 13361075.47 12660171.87 12350619.47 11258451.33 10700722.78 11844083.62 833098.5812 0 0 0 0 1000623.006 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12052811.14 11892889.33 12765781.92 32063266.89 - - - - - 372.3109 17.8 4 372.3186_18.5 0 20764435.45 14550044.06 15076746.47 4942676.474 0 0 17437099.91 0 0 28368940.86 23212878.21 0 16319607.43 0 0 0 0 0 16365675.35 0 0 0 39097032.7 0 0 29807451.27 31174464.62 0 0 0 0 0 19964276.98 14818415.25 11962003.02 24310512.53 0 15369105.62 28640944.85 0 25080672.61 0 0 0 0 12238510.96 0 20576497.99 14831766.36 15180220.21 14331128.17 1431889.924 1401802.294 1402236.531 5630084.803 1548131.641 11024028.42 12659332.68 7682079.268 7500189.367 8700563.823 22113414.42 10054021.19 12382611.16 0 1181205.822 1197917.159 29221333.61 12645813.51 36507716.95 22738698.55 1383688.713 1390289.772 19060464.25 20611864.67 23665576.97 1368737.605 1373657.898 1345397.919 1310835.672 14321494.07 1332966.153 1314413.318 14159927.47 1311129.244 1349773.809 1272767.414 14703866.44 12019462.65 8073363.345 19781532.75 1322394.146 1408597.194 10513040.36 14259850.95 11213720.56 4694977.285 11139896.23 11438646.16 352954.2378 288308.7528 13669868.58 337569.9726 8721997.436 311391.1969 7273212.566 13604561.93 39463671.34 15478444.65 13090284.56 13917756.18 7346863.036 26612472.23 30239820.3 355439.7353 14919005.74 21547571.58 8761970.641 7776122.991 409770.6509 403804.4765 21004697.42 14606258.59 12565196.18 5476478.967 384241.7649 14174039.89 17457865.42 9553810.097 336376.4109 7508643.265 19955846.26 23810612.93 12276372.22 12718500.55 4570918.279 10843169.51 4849059.008 311515.8803 303178.9237 410826.2928 10819058.87 382977.936 10726277.1 12392292.39 10392495.4 10433206.29 0 0 0 8246793.333 10524781.69 0 18452981.8 5967013.9 0 2813463.751 29043282.64 0 26926024.89 0 5415522.693 0 28084235.22 24161993.82 29006926.83 0 52698.77077 26870750.09 18169798.45 21020295.51 0 30148172.2 0 0 26677127.83 0 29622104.32 0 0 19255157.12 27884517.39 0 0 20807.11596 0 10659883.46 10999502.48 12240497.54 28139375.48 - - - - - 372.3186 18.5 4 372.347_16.1 0 0 0 0 1073046.318 900872.6885 0 0 0 0 0 0 562726.4384 0 0 925627.189 0 0 0 0 0 0 0 0 968318.202 924519.4471 0 0 0 0 0 0 0 0 619865.9208 0 0 1942989.967 0 0 0 908597.6336 679822.8461 687131.2022 1075468.252 1163331.894 0 0 0 0 0 0 413443.7045 491625.112 3130948.387 1273883.185 0 0 0 0 0 0 0 358073.9446 0 0 1453244.416 214016.3455 0 0 0 0 287471.2394 324332.8364 0 0 0 216164.8319 0 311913.658 0 0 272772.42 225607.1793 0 243139.6928 214219.7849 586062.9134 0 0 211869.5523 0 358939.4085 393775.208 0 0 0 0 0 0 942684.0547 1408475.681 0 0 0 49453.63457 0 0 0 0 0 0 0 0 0 1141754.764 0 0 0 0 1295164.486 1313647.811 0 0 0 0 0 0 0 0 17986.30346 0 0 0 0 0 53055.98878 0 33292.61433 57068.63574 1507941.176 933703.8292 0 0 0 0 0 0 531163.7258 470639.8114 0 139763.0071 0 725648.9797 0 171274.4505 0 0 0 194529.9391 0 671605.3745 234421.5642 0 0 0 0 550213.3577 689692.3435 0 0 0 0 0 2192419.732 0 0 0 0 0 0 0 0 1355097.917 450414.3935 405387.68 551900.1072 0 0 0 0 C19624 22-Oxo-docosanoate M+NH4 Unique NA 372.347 16.1 4 372.7377_57 197977171.8 145636930.6 150153868.1 150351629.9 319827799.9 321107388.4 241953368.5 284896291 296290649.2 341455203.4 316095456.9 316812615.7 274540529.9 316550019.8 277796299.4 368039354.9 312091189.9 247637771.2 307473037.3 285347889.6 276964399.3 366364943.3 201348307 301822638.4 313304622.6 319797667.5 260713230.5 292234687.3 362455722.7 359987170.9 321137553.4 316911119 291411609.8 333264906.4 327444477 285473489.2 300090315.5 316073865 266987478.7 292783626 320529755.5 357820309.2 377313790.7 367549122.3 321923828.8 316774797.2 135694231.6 140772695.9 132550227.3 136948141 149653214.9 148441704.3 224384167.4 220171658.9 340175257.7 292106102.4 304431597.9 297999531.8 309887967 313301376.3 295305593.3 331343011.6 403093637.1 298106832.3 311383055.8 266554818.5 280350774.5 298589359.8 298773001.2 312006359.4 299433954.3 331754733.7 198823139.3 199792085.3 307200716.4 367048152.8 326154357.6 275725274.6 319111321.8 319849988.1 335200830.6 341599518.3 328107445.6 349462921.1 318193159.3 334767203.3 313628054.1 311328275.4 301528779.1 336971261.2 296537115.3 295952874.5 284606382.5 286532951.7 138859811.5 133453538.4 115907676.8 129909835.2 154546973.8 150557060.6 196560850.2 195930676 328092845.4 294993790.7 297434354 304558261.2 304079034.2 359152211.8 353794761.4 271251150.3 315549341.5 277023489.3 379957067.3 324190006.8 290307828.3 315432205.5 301979656.1 310155986.3 308136928.9 312823971.7 195571951.4 194297451.4 306588344 309212115.2 308031597.4 308357825.5 300550982.5 323165888.6 392650080.8 323296640 357770978.2 308981618.9 335349846.2 293396934.5 359583029.2 295859446.6 296522330 294089220.9 341815258.8 317490025.5 261347628.3 269310690.7 147659628.8 146116760 136474139.1 150068049.6 178004193 172077127.2 208194124.1 213252116.7 325931854.1 265443860.4 255504196.7 267161321.7 302736245.9 310450363 322196232.2 316697893.3 281544258.3 300588715.8 355419280.3 371142907.1 319034559.8 300849104.3 299723455.8 296301905.2 298567244.4 210430895.2 216214807.9 353788540.1 335582824.9 322875677.6 244168511.1 299597820.8 341700073.8 410804419.7 320436757.7 272368911.4 311197767.3 304081468.7 308752589.1 307030467.9 320872648.8 322173591.1 354775393.1 279806574.8 269652700.8 174936824.1 170585965.9 151254346.6 276543922.7 - - - - - 372.7377 57 4 372.8812_14.6 845690.503 1095065.182 655480.3145 825730.7717 805443.0043 820760.0114 795379.769 776005.8516 737742.8968 753618.7526 662339.3849 644057.9314 607411.1602 619965.5892 657524.9736 575555.0509 553873.0067 556569.0375 577615.048 578301.054 559517.8984 642946.4187 657779.2881 645641.9546 675176.3306 652189.0691 613126.3099 497753.8578 451409.985 552287.4992 549817.3334 531460.6741 590217.4703 508748.0129 516449.4382 471676.9718 374537.9799 586869.3257 599178.8409 634846.4518 649526.9305 564931.73 604318.0722 585897.3395 410745.1433 570756.2251 469894.7911 501613.8475 560063.6356 669254.4796 581449.7584 673076.1789 674410.4125 704141.6298 610860.935 727854.2865 583241.8193 760442.4881 659864.1138 474925.266 671453.6372 792770.5653 728533.1987 487649.2324 552684.0912 601489.7759 541041.5408 604700.2037 574314.0826 736895.5928 604599.5778 608113.5537 633635.8078 622176.5553 572094.0481 556330.4257 513465.4313 588811.3208 460572.0774 526968.5183 629607.8461 598941.1413 663404.812 581588.3801 650462.0571 665590.6085 763525.1502 535333.4177 542914.6036 536814.8324 539572.6521 602288.9382 588051.8244 691903.6742 630296.7791 520432.0054 512888.3977 291160.7079 491662.065 509060.4047 547500.5188 611778.5008 590298.6691 475096.175 512970.9933 625980.8534 823141.378 805252.8649 700835.1253 659590.5994 669033.9502 621196.4978 565910.1933 655405.8142 453339.3296 434121.6201 560441.2852 668160.6527 638667.1427 801237.105 710923.5894 648179.0427 582781.2679 689013.2126 554967.2124 638549.764 564802.1385 610005.1435 522786.1998 504755.8932 474979.7353 474658.5872 583161.5749 540516.0169 788353.6194 676068.6901 605084.6286 657139.7323 781189.2934 761807.2537 749326.1423 741815.3144 602341.7232 569194.4492 540913.2264 433925.0842 434082.6137 427980.9689 467247.5078 515784.0046 505476.3208 618863.1408 499912.2456 536145.6842 601791.5316 572957.8798 691303.4348 594288.202 717778.2456 723329.6856 646612.3001 772020.9224 653285.6458 563333.9726 658553.0403 631354.2499 607518.3873 597492.6157 572821.5183 791301.5554 600705.5622 614999.072 566865.5883 633375.551 717872.7634 686353.7249 675398.2007 633713.9114 1024333.057 627043.1911 674068.3887 677607.2246 743897.9586 657906.5128 635579.652 800416.6092 759550.8172 691907.2981 591931.4942 593672.1958 610994.8677 - - - - - 372.8812 14.6 4 372.8816_69 4062374.243 5681351.942 4342196.627 922622.0417 4161557.257 6146616.948 5681719.345 8034459.033 7279003.199 7766270.105 5767815.342 5651546.142 5574351.172 5433837.553 7226326.41 7168355.421 4640745.346 5145737.063 6778900.061 3689270.265 3020106.83 4731071.093 0 4269417.763 4124138.763 1930076.841 0 2399761.186 2239579.401 2503793.753 3354733.982 2240787.258 2139740.212 3165116.917 1504327.133 2603307.222 0 4744830.565 1550147.856 0 4609850.847 4471153.92 2460646.226 2500898.639 1857459.048 399730.4716 2423438.567 0 0 999850.1388 2629277.707 0 1472885.152 1467846.345 3422603.813 575838.046 4503869.954 2580836.824 7040659.525 1985446.354 1262419.33 6235629.873 7080855.578 1666305.084 4552218.388 3336326.616 9894406.28 1406493.543 3363098.433 3004362.409 1132502.003 1296312.347 982180.6089 443196.3893 6331292.479 5804788.177 6938116.469 433459.0997 3919725.026 2367946.55 838832.1131 1173502.739 2046793.378 2615480.597 2315529.628 3945932.138 2195787.372 5778714.728 4846994.189 6217624.834 6400807.679 3290250.094 4170988.198 3213494.282 659254.3592 633746.0002 1550387.098 1088259.876 1006387.943 312019.4164 860179.9433 820012.5847 7759634.344 6974205.918 5649544.669 1823412.109 957591.7161 2423686.097 8390597.009 7858841.159 5491920.024 468896.1606 4386212.051 6183671.713 1860797.377 2902476.644 520988.9144 2454359.752 1039859.524 1505921.15 1742887.372 946626.9789 6753654.523 2133915.764 3807169.172 6024809.906 1122549.193 5474561.796 8073447.518 3230707.808 1453178.348 1912118.681 2061367.411 3551511.535 6515932.686 1518398.741 1691315.549 4344539.147 5807916.807 5141230.334 702928.437 1008160.248 649163.0583 0 1282214.931 1198917.657 2492950.705 2191872.975 2209546.75 973815.7254 5381747.888 1426553.277 2602040.347 5009699.176 5210000.595 3644531.566 1448068.353 2148084.409 2130066.553 6356640.224 3397268.446 3912018.56 3994280.636 2095647.15 4096182.519 1863464.119 1739288.746 2310192.813 1142322.194 2319015.856 5087183.086 1602193.15 1509849.648 3842095.206 2944727.804 4063047.139 3484896.342 5693709.559 2927227.352 2533210.772 983625.886 6351730.785 6509815.848 5518227.625 9780009.881 1236451.226 1363254.128 841307.7927 2273831.992 1516062.083 2621455.04 - - - - - 372.8816 69 4 372.9027_16.6 0 0 0 685609.2089 64156.34223 0 0 67546.85407 0 0 0 66757.08369 82053.5513 0 0 97743.9629 0 58928.92405 0 58784.50232 87421.2081 60363.31103 70372.96036 0 116110.8302 73328.63835 80483.1088 77227.6067 66669.97051 93972.89301 83777.20005 0 85043.42618 86098.19631 62271.12102 77164.4418 0 74891.96957 102585.4896 73082.35799 78178.00834 73971.68629 94050.17589 90678.38345 91214.2393 89752.66213 73258.04844 78455.34826 89827.85346 0 153523.7222 82513.44377 145790.4034 136758.682 116452.5549 114768.6891 122332.1757 110093.0792 103672.012 100985.067 102001.3877 0 100576.5221 0 824589.513 0 68291.27062 68314.83818 71822.39597 68172.46095 63928.4776 79879.22207 64383.67169 77625.48287 0 69821.21842 74350.92809 67303.86267 72613.61004 72090.26439 63855.58823 83956.28877 56577.94946 77154.98201 89926.53529 70364.97309 0 86534.75011 75026.0051 73681.68222 83216.82615 87366.41778 107359.485 73693.83045 0 77054.39468 0 0 57630.65242 0 0 183604.5033 0 104926.3044 42558.73809 27840.74325 0 11300.06303 0 0 94555.19934 170494.3142 102516.4919 0 122987.5745 46503.04442 146041.0053 22391.64709 96161.10903 116797.1434 174724.9161 168202.6855 124326.7805 23809.85305 134177.1184 245520.1903 266771.7918 136447.2591 142745.7621 0 218150.8377 259184.0107 150221.0473 171393.0169 0 174164.9649 247543.8514 113901.3235 87629.1213 50386.67884 216272.5364 210872.7361 127820.4715 112053.3582 92558.71421 0 0 0 84598.50165 139421.1345 49043.51778 36181.70194 104465.8979 65324.71189 68307.07294 0 0 0 80227.81775 101686.6936 29001.62164 0 0 0 0 0 113000.5269 203704.6272 178644.1973 124031.3737 184488.1512 108559.736 249402.095 236325.3527 217799.7118 168576.426 180697.2571 242129.3916 219197.7575 210866.797 135311.9445 139929.7939 184337.7027 185596.5579 158879.147 204278.788 236816.6132 124621.9098 153547.9463 138562.452 0 - - - - - 372.9027 16.6 4 372.9115_53.8 2669834.165 10017917.78 7265081.057 6153953.089 1537532.622 1396780.644 6206026.113 1644442.641 221861.3171 638793.1581 684157.9491 0 81762.90123 1040010.699 530118.2254 606202.8501 417663.5666 2900093.157 265453.924 1205495.431 5130680.324 1422443.788 603092.0354 6720385.805 1640771.708 1727178.679 2416914.589 2148125.873 717528.6536 0 1202069.28 607375.8685 2581933.183 4521982.321 1080686.109 0 4176900.013 1172052.827 269502.3994 861785.6838 727936.6339 1235813.218 1164819.213 988628.9376 1881546.934 2011217.712 6181919.184 6097087.009 10086734.86 12583830.76 10520256.51 11015584.28 822294.8658 1111531.236 609462.8192 585651.6185 993884.6927 1710830.438 992353.6138 877714.596 1390917.308 1074299.416 1602651.766 1297232.273 779566.8655 3520955.262 1944364.033 2240184.015 666726.5977 1250152.764 1198859.013 1638174.059 755921.4836 2249412.218 674219.7423 1335971.699 682387.6927 577594.031 907619.9135 1041286.643 614627.3622 1272151.763 674317.4765 682026.6798 699760.2357 1980649.807 645679.9594 664278.0245 1255174.275 949382.1014 2925451.225 1317143.849 1161106.95 1273777.007 9456574.789 9831663.038 13801321.53 17164593 7660429.811 7518681.069 863881.9314 1146079.999 946993.8407 1090514.872 3072752.1 709794.2978 965725.0239 779955.2669 2619003.522 1792217.892 1945154.782 610319.1696 949251.1187 787631.2566 552874.6695 740460.2696 678963.2792 877826.1002 904226.3961 717526.6131 772235.7232 1300257.36 2901226.478 765359.4249 3131933.522 892736.9722 1450007.274 1240081.072 1884120.185 1281546.481 971741.0481 746290.9435 811181.2191 1529345.373 2082517.338 881897.2565 869552.798 1830633.208 1104346.717 1292556.483 1309894.919 1270236.512 7418059.454 6177668.642 14944972.19 15423556.66 4475555.005 4005054.773 703428.8018 833993.0858 1829370.918 337178.023 1871525.297 556277.7412 1477047.635 728619.5032 810338.7884 666220.4665 515429.0551 532642.2262 3157337.006 1089641.25 6719977.598 1227921.049 8911073.075 2447700.883 597628.2317 592376.9733 2370067.406 1987648.699 1347789.357 1162466.734 422705.1357 2473196.486 1341457.169 2616858.708 1039447.984 882279.62 2362296.482 686569.3667 1386889.397 932857.9254 1173348.03 889341.8191 901083.3511 916042.629 840391.6385 3711551.845 3345320.788 14570903.81 2838429.256 - - - - - 372.9115 53.8 4 372.9614_28.7 102584.0632 20572.26955 138481.6858 0 0 0 0 0 0 0 0 1128919.012 0 0 0 0 0 0 0 0 0 0 0 0 722643.6312 1163637.07 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 61511.79929 0 501107.769 982341.7819 55631.0122 290797.788 2144826.586 112448.4289 83111.19521 68752.57932 0 573076.4728 0 0 71977.98491 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1337542.738 169491.2204 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1789559.451 1380679.212 0 0 0 0 0 0 775703.7451 371197.0139 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 540507.3043 605610.1398 0 0 83935.4212 40876.91623 31812.93304 0 0 0 52429.33687 0 0 0 0 0 0 0 0 0 2356666.548 2159963.842 0 0 0 0 0 40214.52367 357748.52 826016.9124 38136.67975 0 0 0 0 0 0 0 0 57605.95716 0 0 0 0 0 0 0 1106675.448 671366.6202 0 0 84192.49794 0 66686.43641 0 0 0 0 141913.8262 0 0 0 0 0 46568.16201 2337071.746 2369306.246 0 0 0 0 - - - - - 372.9614 28.7 4 372.973_90.3 612543.3085 0 0 0 0 407408.2716 494959.9534 316141.8593 270042.0271 426481.6318 376659.6031 0 2519267.116 518888.2852 467512.9386 407888.6712 0 236371.9571 377640.4835 622697.0936 402698.5011 631817.9937 0 317311.4497 485104.5515 375701.8931 348340.995 652047.0421 498343.0896 344934.1735 335953.0681 378149.46 272960.4679 0 347168.5726 0 413434.6357 354641.0273 0 398081.4123 497884.3156 502162.6017 607975.9073 868191.6244 516683.7502 544936.194 334939.2343 0 0 291765.4435 383505.2459 642709.3603 364755.9258 380060.4882 302524.6316 346498.7865 459220.1099 271773.6145 3174759.026 286966.9984 362894.8277 499917.0365 775186.1948 576498.7377 503376.5164 354995.3138 255835.2329 323555.6498 348174.5871 272970.4336 300411.2242 317520.0263 389751.0425 381357.5711 453320.0328 549625.0084 365480.6169 329906.533 494236.2705 572009.7141 462661.8215 540986.5889 752541.0572 476895.9733 658549.7626 0 440018.7146 368896.6915 460857.328 615643.7338 344137.6388 280232.5746 607533.5392 1427949.871 352139.7009 334084.1044 297631.634 0 294920.6898 267632.689 491082.984 185647.1207 807294.472 95164.80548 0 325124.9852 458852.5908 981385.8067 1335157.29 0 372338.2114 299463.0083 1461832.789 788785.5855 0 141871.8288 325703.8703 391369.3809 406566.4014 645268.3894 1193677.126 183845.5016 0 582045.1307 0 889235.6591 748583.9443 338610.4354 571705.5995 64149.74939 967152.9515 499678.7847 608341.9516 218027.0593 940064.3445 305478.911 613741.6632 472500.7721 1168417.153 509046.4322 779513.1325 891535.1194 244517.8066 387031.6018 57264.87583 103206.1528 332407.8169 403758.2392 368011.4762 242332.9236 682767.468 243762.9548 227359.774 247139.1942 350486.0623 543016.0627 793585.3453 0 56026.67207 96450.15919 1719614.397 1328023.352 842799.909 823484.4455 0 183381.7957 190603.7545 244460.8984 249142.1417 1164304.865 293325.9882 0 0 486546.4004 332991.7797 678797.2233 205597.491 36182.98077 1020451.409 292463.35 193992.5468 329697.8877 622037.337 413160.393 945569.8439 790915.5855 896180.5433 439480.9004 474838.5221 114938.6348 1616399.586 - - - - - 372.973 90.3 4 372.9892_65.4 1738472.764 2276969.74 2517023.182 2556159.986 7452286.109 7037361.143 2884831.116 2738505.354 3337444.821 3413031.157 3401761.029 3960381.645 3019024.702 4062843.876 3234471.566 3843969.586 3358582.936 3579475.184 2920128.645 3191138.602 3461579.153 4542718.7 5234194.518 3923166.799 6659393.802 6403375.75 3527691.273 3051573.647 3704288.356 3617610.703 3382443.254 3542639.208 3694264.521 3594388.92 3782571.49 3732483.339 4064056.947 3986793.662 3454139.262 3665458.607 4017533.993 4118846.665 3868669.723 3316603.745 7118451.733 6786063.955 2491273.151 2388008.475 2607357.636 2988698.907 7506159.776 7596927.26 5589628.267 5587425.131 3127654.109 2693310.78 2944069.781 2885677.22 3315871.848 3121966.705 3366191.582 3676792.145 4254618.366 2927769.071 2462029.85 3183293.471 2617995.045 3802959.418 2529703.326 2502415.128 3118703.168 3359973.657 5036299.563 5129249.679 2999317.018 3319117.125 3395833.167 3024469.357 3626778.998 2005964.949 2755650.214 3219687.667 3363979.155 2981393.67 3705678.635 3330008.185 3261521.306 3278049.153 4164468.543 3994785.405 3738035.617 3913525.334 6269197.928 5928599.856 6289032.241 6588142.665 2492903.23 1885957.502 3937067.108 4234049.921 5284729.411 5658139.364 2937953.606 3704205.217 1764021.436 3605743.836 2797895.57 4047660.604 3882507.516 3974222.835 2464862.499 2680948.668 4371827.695 2954285.34 3160751.44 3039135.002 1643130.512 3755122.952 3575930.033 3642809.602 6105188.176 5285809.479 4011226.686 2887646.551 2558310.373 2939029.441 3428630.089 4190654.563 3909001.735 2738540.495 4069046.063 3089360.033 3838311.5 3562848.03 4287239.98 3814089.604 3763097.254 4313221.948 3754179.414 7979837.579 5290048.258 6990072.146 4398759.022 2758308.763 1997978.212 1520237.715 1480032.813 1961950.049 4456424.681 4492673.965 4361234.246 3179669.97 2872153.803 3477330.838 4518764.677 5782037.049 3132098.795 4104703.283 2596478.291 2789322.459 4093370.426 5021607.713 4279412.686 4697756.59 3953827.553 4213691.139 4194653.727 3550243.611 3871275.017 6290237.337 4354098.696 3629366.511 3220688.098 2820544.759 4404156.368 5282921.017 4980766.74 3261510.09 5163474.268 4091501.019 4513276.247 4036935.596 3741094.786 4458698.17 4936634.481 5046811.384 5497046.982 2047675.768 1356355.013 1140918.945 2263403.299 - - - - - 372.9892 65.4 4 373.021_280.7 0 0 0 0 243673.4659 0 0 0 209580.0148 0 0 1030517.785 421410.5624 0 0 175081.9394 0 0 26375.52725 0 0 0 0 0 0 150153.2338 0 0 0 0 0 0 387480.9704 0 0 489010.4425 286297.8748 0 0 176368.293 0 0 0 0 0 170619.3513 0 0 0 0 0 0 0 0 0 0 0 0 164233.9348 0 0 0 0 0 0 0 0 0 0 0 92004.49644 0 0 0 339465.6985 0 0 0 0 293788.1088 0 0 0 377436.6429 0 0 0 206960.7494 0 245321.1285 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277020.6407 0 0 0 0 802740.8847 0 0 376386.8277 0 0 118394.1901 0 132846.6821 126289.671 0 0 0 0 0 0 0 87829.59534 0 628234.7763 0 236750.8973 0 0 0 266476.8935 110123.6624 0 0 0 176124.4463 0 36268.11374 0 0 0 0 0 0 0 0 0 0 0 0 0 229402.7177 0 304449.1844 0 276490.6862 394188.4637 385438.2486 0 0 0 315582.4037 0 0 0 155481.865 0 0 0 0 0 921861.6663 220341.0472 65297.00375 0 329367.9648 509603.0185 272980.622 121455.6809 173343.4605 173582.4298 68399.98871 64535.08591 0 0 0 0 C07088;C07763;C19371 4-Chlorophenoxyacetate;4-CPA;Hydroflumethiazide;CI Acid Orange 20;CI Acid Orange 20 2M+H;M+ACN+H;M+Na Multiple NA;InChIKey=DMDGGSIALPNSEE-UHFFFAOYSA-N;NA 373.021 280.7 4;4;4 373.0424_77.2 0 0 0 0 0 673950.4432 0 0 0 0 0 4116078.986 0 0 0 0 0 0 0 0 0 0 0 0 0 638343.6636 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 436793.4782 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 427617.7687 0 0 0 0 0 0 0 0 0 0 0 0 576137.6978 0 0 0 0 1114374.315 583704.6138 453482.4492 756849.9225 948038.7803 467592.9134 2458621.969 775163.4505 0 615302.9057 913410.169 617920.8755 1273053.358 689630.6778 660653.9836 0 0 0 0 0 0 223604.6451 0 1151621.206 826721.26 1769521.158 1018325.715 1122225.053 708920.3124 4450677.631 0 1767660.611 762132.1919 1146692.517 1048200.659 1259012.862 622548.7082 1073277.382 1632196.909 1326695.256 1009788.197 0 0 1251066.398 1212258.282 0 1052572.276 1020736.052 814242.0645 1973227.966 1663348.627 947618.871 984200.5211 1438642.703 531662.2744 2160356.732 338753.4337 0 640007.8701 1965376.774 0 125948.6975 270091.0061 0 756312.6735 0 309866.6593 351344.6063 0 955949.2851 0 0 0 472327.5159 0 449079.2019 525263.3436 0 0 0 0 5272648.757 1955548.036 0 0 1633203.287 0 0 284499.7651 0 0 0 1729998.431 0 0 0 0 0 0 0 0 632398.443 0 409488.2891 0 0 0 398058.371 0 0 0 0 C13677 4-(N-Maleimido)benzyltrimethylammonium iodide;MBTA M+H Unique NA 373.0424 77.2 3 373.0568_69.9 1857377.903 1823152.399 1183384.389 1348927.28 0 0 0 0 0 0 0 0 471842.3108 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1211939.709 1017234.489 1681852.669 1637620.803 1086034.177 999010.41 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 752776.068 641380.1248 1260907.396 902146.4559 1449579.083 776586.3569 0 1409582.276 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247006.5267 633448.8668 790063.8042 999675.75 964005.9167 1017900.776 937514.7572 218062.6358 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264719.84 838913.661 792983.4657 982320.4938 1836866.259 C10334 Dothistromin M+H Unique NA 373.0568 69.9 2 373.0673_71.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4885263.139 0 0 0 0 0 0 0 0 0 231415.5485 0 0 0 0 144773.857 493935.2103 0 0 0 0 0 0 3913722.229 0 0 0 0 0 0 961239.8912 0 0 0 0 0 0 0 0 0 0 268389.6548 0 0 1049370.594 0 0 0 0 0 0 0 0 3598126.642 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 864719.3846 0 0 896235.6856 0 0 1101795.237 0 0 0 0 0 0 0 0 0 0 1595218.149 588847.9764 595287.1318 0 0 0 0 0 0 5014292.541 0 0 0 0 0 0 0 0 0 4227273.481 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246760.2032 0 0 0 0 368289.9362 442264.7082 615889.0302 1860142.37 C09060;C09305;C09479;C10295;C12377;C14985;C14986;C16188;C16189;C17113;C17475;C20684 Angelicin;Isopsoralen;Psoralen;Ficusin;Betagarin;52-Dimethoxy-67-methylenedioxyflavanone;Alteichin;Alterperylenol;Tetracenomycin B1;6-Hydroxy-2-(4-methoxyphenyl)-57-dimethoxy-4H-1-benzopyran-4-one;6-Hydroxy-457-trimethoxyflavone;2-(4-Hydroxyphenyl)-567-trimethoxy-4H-1-benzopyran-4-one;4-Hydroxy-567-trimethoxyflavone;7-Hydroxy-245-trimethoxyisoflavone;9-Demethylmunduserone;Furocaespitane;Ophiopogonanone A;O-Carbamoyladenylate 2M+H;2M+H;M+2Na-H;M+Na;M+Na;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2ACN+H;M+2Na-H;M+H-H2O Multiple InChIKey=XDROKJSWHURZGO-UHFFFAOYSA-N;InChIKey=ZCCUUQDIBDJBTK-UHFFFAOYSA-N;InChIKey=IHPVFYLOGNNZLA-UHFFFAOYNA-N;NA;NA;InChIKey=ZXJJBDHPUHUUHD-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA 373.0673 71.5 4;4;4;4;4;4;4;4;4;4;4;4 373.0981_24.8 0 0 0 0 2956547.759 2177273.521 6195716.29 5036297.387 0 0 0 0 0 0 5126018.732 0 6592242.667 663553.5653 548295.9946 0 928329.3802 5428586.045 729106.4112 3427993.108 2532662.736 2666828.902 0 0 0 0 0 2803612.249 2508918.374 0 0 0 1991311.895 0 2579185.979 0 0 0 2723492.358 0 0 241024.4118 0 405210.9474 0 0 0 0 772313.2011 868224.1595 0 1321667.728 1379912.903 1277800.341 3201751.443 2320128.426 1787675.821 964524.901 0 1580196.972 1029064.108 1171730.515 2940350.926 985491.952 994803.9091 1242590.383 2524090.543 889931.2195 3655421.55 3278399.012 619446.8258 1542778.373 1250201.381 0 0 629425.6593 3600735.365 1199555.819 0 10874955.96 0 0 0 0 1278285.64 1114348.46 1030293.082 902172.9177 1204140.788 2373083.742 0 9103659.36 1604207.226 391807.8265 0 0 656576.9623 1704673.567 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4653956.079 6728635.951 91709.01698 0 6099373.332 0 405722.5941 1871671.276 173630.2994 0 3956686.945 858826.2283 0 534392.0882 1164439.199 597097.3699 835678.7167 1013900.318 1302991.303 0 225577.8046 703621.7594 10090888.33 3385001.414 1409937.117 2902163.207 0 0 339647.3121 1266698.627 0 2024100.643 4441913.708 0 450528.2299 247413.0578 0 0 0 5974297.172 107462.8217 371111.3711 6554564.517 614200.563 0 1630538.668 0 5038396.826 5466505.331 160265.3034 0 0 729412.8185 7920060.232 3273935.402 1828416.396 2451368.554 0 500854.5232 2440837.745 0 4095380.131 0 3971037.761 342336.8582 416871.1315 723029.3518 516965.0928 2147261.135 1487593.457 0 C18530 Quizalofop-ethyl M+H Unique NA 373.0981 24.8 3 373.1803_82.3 1699713.033 878794.8217 659802.198 961079.2717 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 636165.1803 657511.8399 700295.2057 407189.4829 0 418941.9258 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1255908.278 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314094.127 433347.1479 408748.5709 458643.719 507753.7779 1035676.71 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 463184.6606 452067.0648 469222.277 401219.9849 568399.8524 436650.0552 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1363676.88 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 451622.4921 503359.2649 465667.8833 0 C00327 L-Citrulline;2-Amino-5-ureidovaleric acid;Citrulline 2M+Na Unique InChIKey=RHGKLRLOHDJJDR-BYPYZUCNSA-N 373.1803 82.3 1 373.1961_102.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262788.4302 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 541202.3213 0 0 0 0 0 0 0 0 198274.8816 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 492801.0251 341126.0176 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 900353.2782 766411.1766 419830.5031 1531507.399 0 0 0 974307.5242 542922.7961 475712.3754 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 409148.3508 420500.6103 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 600582.6867 0 0 355077.151 0 0 0 0 0 467179.4018 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 427280.9637 0 0 0 0 0 0 0 0 0 0 0 0 0 502016.5327 0 0 0 0 0 0 0 0 C04707;C04758;C04835;C06439;C13802;C15152;C17249;C18171;C18176;C18848;C20214 (5Z13E)-11alpha-Hydroxy-915-dioxoprost-13-enoate;(5Z)-(15S)-11alpha-Hydroxy-915-dioxoprosta-13-enoate;(5Z13E)-9alpha-Hydroxy-1115-dioxoprosta-513-dienoate;15-Dehydro-prostaglandin D2;(5Z13E)-69alpha-Epoxy-11alpha-hydroxy-15-oxoprosta-513-dienoate;Prostaglandin E3;Prostaglandin D3;44-Difluoropregn-5-ene-320-dione;7-Methylthioheptanaldoxime;7-(Methylsulfanyl)heptanal oxime;Resolvin E1;5S12R18R-Trihydroxy-6Z8E10E14Z16E-eicosapentaenoic acid;5S-Hydroperoxy-18R-HEPE;5S-Hydroperoxy-18R-hydroxy-6E8Z11Z14Z16E-eicosapentaenoic acid;Chalcolactone;Andrographolide M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;2M+Na;M+Na;M+Na;M+Na;M+Na Multiple InChIKey=YRTJDWROBKPZNV-KMXMBPPJSA-N;NA;NA;InChIKey=CBOMORHDRONZRN-QLOYDKTKSA-N;InChIKey=ANOICLBSJIMQTA-WXGBOJPQSA-N;NA;NA;NA;NA;NA;NA 373.1961 102.7 4;4;4;4;4;4;4;4;4;4;4 373.2191_93.6 0 0 0 0 501283.3936 334664.1988 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 762173.7676 0 0 455182.0186 0 0 0 0 0 0 301319.5415 0 0 0 0 0 0 0 0 0 0 0 794927.1885 0 0 1306722.441 0 286701.7037 0 0 311415.5986 1050284.664 0 0 0 0 0 261247.7762 0 163949.3739 0 700243.3994 0 0 0 0 1172124.705 775743.7282 850137.8722 0 746195.1483 930707.3128 0 0 0 0 0 0 0 0 0 0 968213.1754 0 0 0 0 0 0 0 222122.7381 974538.0584 0 1127826.308 641706.1157 282412.8649 1024887.897 0 581444.7515 755672.8037 0 0 0 0 0 0 0 0 0 0 0 0 867392.8497 0 781962.5114 0 0 0 891050.8036 676586.1848 0 415925.5759 0 0 0 0 0 0 0 0 0 0 0 0 0 987206.5089 278650.026 0 332300.7904 0 145427.1323 911037.7386 0 378433.5112 0 1349781.13 516395.8084 932462.5842 810821.2117 0 0 1012313.32 0 0 336533.3014 0 0 0 0 0 0 0 0 0 203922.3524 372225.6508 635862.721 0 0 0 0 0 0 0 0 0 0 0 0 0 809939.7473 0 0 0 0 580834.3864 0 647497.6903 0 C07311;C14410 Stanozolol;Androstanazole;Phenbenzamine hydrochloride M+2Na-H;M+2ACN+H Multiple InChIKey=LKAJKIOFIWVMDJ-IYRCEVNGSA-N;NA 373.2191 93.6 4;4 373.262_31 0 0 0 0 0 0 0 0 0 2953670.956 4440023.887 0 0 2280853.007 0 0 0 1780481.486 4016379.633 0 0 0 0 6108449.846 0 0 0 5095996.366 0 0 3750600.147 5874770.372 0 0 0 0 2766379.254 0 2438599.09 2626892.764 1935996.062 3290557.554 1842682.182 3055790.736 0 0 0 0 0 0 0 0 0 0 2473474.048 1079957.767 0 4039318.943 0 1917820.492 2308475.612 2643206.694 4231140.941 2095779.66 2406602.612 4072645.571 3535478.32 1610090.471 5071603.331 3092835.436 5845762.539 5835994.173 0 0 3302557.817 4099738.672 4543021.715 1902899.019 2913593.486 2995891.576 0 4462183.086 5329129.647 3105341.524 2960483.408 0 5008499.294 2909991.468 2352815.79 1854444.244 1652852.443 3000257.84 0 0 0 0 0 0 0 0 0 0 2627371.116 0 3073177.456 2021591.82 3794604.394 0 5975116.159 0 3279883.289 1587274.945 3439778.497 4875981.373 5038484.021 3799609.533 3001657.223 4942681.714 0 4540426.823 0 0 3389526.079 4202598.675 2291039.578 0 2298767.052 1310292.522 3217492.627 0 2439959.806 3063999.724 3126743.292 5734736.342 2563625.698 1832389.016 0 4429658.411 3360582.732 5141698.864 0 531534.7974 0 0 0 0 0 0 0 0 3373109.063 2301783.781 0 1445180.902 3345145.697 1184202.34 0 0 6675494.55 2355793.053 3894796.208 2990144.55 0 3464232.142 8118292.757 3627201.556 3293154.135 0 0 4080344.62 2349532.6 2861216.218 3226186.788 2374419.91 5011372.6 3639936.129 4545837.593 6027052.394 3385142.672 0 1746106.472 3815502.112 4590154.56 0 1500710.119 0 0 0 0 0 0 C11989 88a-Deoxyoleandolide M+H Unique NA 373.262 31 3 373.294_26.4 46018436.08 32756850.11 17889388.36 16691439.6 23045496.5 23435222.12 55101014.49 57622266.48 54370918.55 58515992.83 51652846.09 51169516.28 50409377.67 50082373.61 65750607.46 57299954.87 61014766.55 59472634.44 54208174.73 62235565.77 48159912.1 50696432.35 65491706.36 50174136.73 22213317.67 23663068.59 56643150.76 44017013.89 56403664.58 26322639.33 59177201.49 60608652.19 66760870.16 58727542.91 52981148.62 24879665.51 59608031.83 51271372.67 67170680.49 59231321.06 42126937.82 41276384.2 39366953.71 35623653.89 22207216.6 22568541.36 14741374.46 14587916.28 30588898.56 32654374.81 10638818.97 12179484.16 23067209.05 25477017.02 43334311.68 59495766.5 52783868.02 47045005.31 43443917.68 44720332.58 50651016.18 40560408.23 39954166.33 58798010.51 43353118.43 50783340.83 55561918.5 76615428.52 49224038.95 56603853.06 45321419.01 51726591.82 23076677.07 22380788.91 52439695.63 60284807.63 50675969.14 67758546.38 47049323.23 39404330.69 57730455.49 63828817.4 43852285.53 48875025.28 49559024.57 54068681.97 55584193.25 54938310.24 49635717.1 54712105.83 60239308.98 63047673.77 22795043.97 20325481.16 10365486.5 11163034.98 33384130.53 44839858.12 9290604.975 12122271.27 19939010.82 20052829.99 53394418.32 50767430.3 64403624.03 58255921.97 49060603.4 48424560.62 39332281.6 61729101 42276665.67 46323360.2 44087310.29 45686851.05 45612221.7 47183581.7 55177522.04 40253387.33 45346936.2 56503724.97 21408076.82 20401088.28 50919097.01 54227066.34 55943360.96 45507096.5 56887221.1 49639073.16 59887682.66 60258276.56 58971420.67 55871117.59 48436230.67 49876217.97 59691155.82 46317810.98 55542631.46 58161627.47 57306787.85 56008428.36 18558079.29 17804634.85 10964041.42 7513101.561 47211306.67 37714967.98 14428019.65 15251994.29 26268032.51 25777270.14 51160437.82 62009762.49 47425439.65 62677280.52 51517621.7 56699277.01 28037441.3 28252651.81 48164305.56 57297635.76 43598353.78 42260936.55 56303565.29 57962736.76 35752209.61 55738318.92 51902749.51 25365105.52 23737000.49 49828390.68 51646649.79 42538429.21 51206076.15 44045813.62 50119767.89 61240540.98 49200320.37 47271649.12 54508463.45 47816483.05 47559953.28 49067129.47 52007015.57 73921482.77 60930959.32 23980436.13 24455255.64 15090047.61 18877209.94 36118941.65 60687820.96 - - - - - 373.294 26.4 4 373.6044_214.4 0 0 0 0 1612887.11 1868384.859 210441.5035 0 1670357.606 238525.3824 106109.2311 429805.7021 561813.3396 277650.1219 0 338299.718 509468.2211 0 307624.7849 0 0 61170.24467 53156.4244 229730.386 1172952.951 1270825.651 92462.61872 49618.12379 763435.486 275513.3229 94190.2171 182918.3351 274121.0245 100860.6397 0 630917.8245 174837.3449 304529.6132 0 156591.3126 343786.2199 194253.5618 0 0 800865.5939 889610.058 0 0 0 0 0 0 0 0 0 0 565423.8649 0 0 0 0 0 359972.7888 0 0 0 0 0 211469.085 0 0 314123.8674 148209.5973 0 260274.0415 880282.8232 0 0 0 550296.3604 0 0 0 307192.2427 0 286863.9633 0 0 333577.2815 0 0 382844.5333 386277.0708 241520.5196 0 0 0 0 0 0 307171.475 0 266323.5284 350014.0148 0 0 0 0 0 1018754.91 190964.9359 0 0 0 1324068.035 0 0 0 0 0 404994.7492 0 0 0 406881.5361 130900.1501 0 267276.1098 121555.6461 358225.1516 392161.4134 0 214515.382 416954.9582 167947.3963 0 0 0 0 0 256928.7964 174871.3318 0 0 0 0 0 0 0 0 0 0 0 0 454370.5831 117279.7592 0 0 0 196915.3299 242501.2138 0 0 0 0 365418.1835 0 0 0 170842.0917 0 0 0 158305.9805 785294.1692 454247.4532 288119.6018 0 550082.1807 1928580.899 0 312203.4795 0 388010.7295 364697.5844 239668.6752 302189.4653 0 0 0 0 - - - - - 373.6044 214.4 4 373.8351_51.3 1975308.459 2866019.639 2513435.128 2133213.784 0 1528307.141 0 0 0 0 0 0 1344939.926 0 0 514091.5661 0 0 0 748158.0894 539186.5211 0 186313.0649 0 0 0 0 0 362565.6863 0 0 0 0 0 0 0 0 410675.9937 0 617013.2648 0 0 0 0 0 0 1944718.064 2157872.033 2220908.138 3098633.496 1521038.966 1380436.136 0 0 0 0 0 0 0 383169.2435 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1008116.421 0 0 0 0 0 0 0 2245536.97 1513465.387 1700151.148 2095351.303 1358305.194 1510122.979 0 0 1668983.811 0 2050955.019 0 400074.5564 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 850165.4509 0 0 0 0 1069577.646 0 0 1656731.488 0 0 0 0 0 0 0 0 0 1178800.141 2151233.162 1929765.653 1192575.686 1375619.154 2696601.515 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1999550.488 1172918.601 1593697.36 1380090.3 - - - - - 373.8351 51.3 4 373.8832_50.4 0 0 0 0 859850.2823 775538.1361 0 0 0 0 0 2961179.728 1580639.199 0 0 0 0 626172.9493 1509550.31 0 0 526901.9295 665003.9467 0 811547.85 620544.8719 0 667077.4186 0 0 0 0 0 0 0 0 0 0 440201.4555 0 665795.4562 0 0 503743.1188 1209119.968 790656.2776 0 0 0 0 0 0 833769.153 991201.02 0 0 0 0 0 0 0 0 0 718374.9179 487919.5182 0 0 866212.9012 0 0 0 0 1478406.209 1133329.543 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1912231.751 2565072.8 0 0 0 0 0 0 153564.4949 812646.311 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 647662.3363 841402.9963 661628.8629 886111.3634 113596.1399 0 0 0 1045584.891 537488.2376 0 0 0 0 641140.9674 0 0 1597182.528 0 1585142.274 0 0 798026.9321 981042.5809 2261076.631 0 0 0 0 0 0 1248789.885 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 766747.7021 0 0 0 871905.0524 0 0 790013.7675 0 0 0 0 0 935236.3649 0 0 0 0 2801549.474 2900756.364 0 0 0 0 - - - - - 373.8832 50.4 4 373.891_66.5 2230913.303 0 529946.6063 725172.7534 0 0 403981.5918 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 646709.2059 708863.4958 658429.8733 2540210.537 522599.5908 562164.1715 0 0 0 0 0 0 0 0 0 0 339787.261 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 581920.2548 0 0 0 0 0 0 0 0 0 0 1055446.955 561421.0136 2129409.081 618394.1041 741180.6012 802980.9871 0 0 0 0 0 0 0 0 0 0 1859410.017 0 0 0 0 353826.5756 0 0 0 0 0 0 540648.1485 0 0 0 0 838446.4862 959878.3525 0 0 0 0 0 0 0 0 0 0 0 0 0 635919.3798 1347291.342 1724232.069 528096.4672 976817.9209 1506446.133 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 599318.8611 0 0 0 0 0 408408.5964 0 0 0 0 0 1311371.158 607787.8432 1066519.748 2090637.568 - - - - - 373.891 66.5 4 373.8996_36.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 643457.2451 439846.5332 0 0 0 0 0 0 0 0 740031.9922 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1024959.166 959831.9113 83892.56312 84799.25588 0 0 0 0 0 0 402103.4927 0 0 0 0 0 0 0 0 0 0 1107910.565 648548.2506 811560.4035 0 0 0 0 0 0 0 0 0 0 0 94558.19842 70183.36235 0 0 0 0 0 0 0 755843.6843 0 0 0 908750.3435 975980.0085 178160.7801 189691.5166 411737.1806 203134.8075 730447.941 173361.2298 0 0 0 0 0 0 176158.3224 0 0 0 833263.5218 1325322.648 1078312.313 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 373.8996 36.3 4 373.9149_83.8 0 0 0 0 2001390.993 1483163.207 0 0 0 0 0 0 0 0 0 0 430009.6896 0 0 0 0 0 0 0 1898028.134 2374321.572 850907.8329 0 0 0 0 0 0 430792.918 0 0 0 0 0 0 0 0 0 0 1844075.084 2505087.649 0 0 0 0 0 1658704.844 2293423.993 1360408.664 626803.6765 155817.8575 375657.5851 3275229.282 135356.381 935441.1096 506040.1288 0 0 253111.7612 465131.6169 261761.998 119273.1743 534396.4908 984220.8396 1098925.732 348395.5398 234822.0701 2102686.753 2960120.016 125129.6542 111893.1552 290891.3616 400126.074 145247.7527 174683.9903 453967.0189 60592.24458 3176850.488 411555.6266 5933525.8 1031639.493 335412.964 353088.5059 452727.8897 2863362.239 20554.21189 3444779.579 1686237.861 1859255.835 0 0 651669.6977 1599624.434 0 1101822.249 2976605.948 1647297.514 91061.7734 32511.67517 1147066.498 0 0 0 0 1078807.894 383671.1433 0 24951.12058 123132.8869 573826.4767 4148340.789 233114.7542 63784.01055 128744.1047 1110864.236 1557368.501 1637211.321 129381.5365 83569.62058 44811.04084 301216.1031 440735.9459 2530214.398 2306568.784 603710.0971 3601546.119 593185.7687 1582534.445 2857549.37 2815049.827 0 474700.7205 1390390.688 1356286.837 1746929.58 2693249.224 2264964.146 0 0 2003961.621 802224.1401 513426.7945 482977.1586 571505.2231 874589.4149 0 340748.9945 344883.8165 325777.4481 1358622.141 3051567.479 317663.9238 4478144.097 438141.179 433900.0954 0 356582.1986 0 0 0 1818620.097 335720.6583 608034.7928 298877.3222 1285077.515 730865.1872 0 312341.7861 681975.5547 2876589.016 3096008.959 315587.2395 1284380.814 1362647.211 0 0 2479884.055 567389.057 880105.9655 577983.9108 1517220.818 1231967.419 666728.208 624884.5739 757694.5083 781099.0186 - - - - - 373.9149 83.8 4 373.9359_70.7 0 844536.3823 461896.3257 418715.6009 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7200437.318 0 0 0 0 0 0 0 0 0 0 0 384990.2994 404693.8896 819169.3674 487820.5635 4410823.081 47402.30952 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3007395.826 840268.6744 2709523.36 909995.255 1151281.981 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385861.2047 1118261.571 1054485.204 2360568.806 838991.0085 1254913.867 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 716590.8745 1187580.748 2026454.253 0 - - - - - 373.9359 70.7 4 374.0629_102.1 0 794773.7343 235426.9455 0 0 0 0 0 0 0 0 0 154459.6645 167134.2108 538078.2952 358094.1805 607648.7294 596766.6123 154990.3629 266130.3059 0 0 411392.9744 196240.0839 174962.79 0 179146.1617 0 316560.7568 265385.5861 194359.7234 174321.9701 160609.6689 169215.7348 242670.6988 0 0 154465.2639 501251.6831 220419.5246 0 0 451404.1917 201936.9519 155526.6607 0 199678.5285 183177.1054 207101.2551 0 0 0 167597.0299 124515.5489 182968.8808 311256.5524 345548.8092 455459.75 381494.5902 363538.7874 373605.463 250750.84 143181.2051 525427.5166 552002.6628 755134.9436 572501.4069 491937.5294 286589.8225 337531.5239 616840.1187 250776.4716 572000.4511 689554.4556 201971.3079 364276.4085 348745.2144 661331.4811 672357.9183 283436.5639 489664.2897 421334.0987 271915.1517 161887.4446 508133.0096 309961.5861 242205.2585 274202.3464 330176.9584 70776.726 374649.5242 129620.6552 307841.2817 377148.3222 86565.51784 363602.8665 189308.1495 100386.202 251882.7238 591046.9367 475656.119 477420.5408 405618.9854 265765.8367 186142.255 370668.3211 288196.6625 578101.9238 639091.9995 99335.62757 72105.65802 576356.3058 0 198847.3455 591587.3714 229350.9147 295123.0714 444524.0159 244331.9596 260324.2303 501668.0212 593899.5405 238543.1797 355533.3637 262049.9999 0 316264.4451 503101.9839 339500.6997 13639.46811 462632.5829 254026.0071 0 185837.564 569770.1061 129277.869 279838.3802 334350.552 284754.5252 334013.6509 0 357595.6862 350170.8029 466373.6655 350688.2552 645936.9207 86848.03817 374216.6713 505598.7447 621102.0305 136750.6083 434581.4906 322581.6404 575574.0684 652951.9719 244173.3949 317931.6383 69353.69599 383577.0032 129654.7793 101208.7499 383028.9417 0 0 0 360146.3503 322045.1673 355907.7351 551556.4989 99101.03071 411765.3619 253665.2889 345261.7763 78298.03971 0 63334.22169 45994.10703 142312.683 671057.0891 111668.9541 0 287919.1345 106083.7027 223213.7905 259585.5804 80730.40359 331590.2314 368789.9078 130540.6076 308625.1581 218406.6638 C01069;C01359;C03683;C08559;C18295 Desulfoglucotropeolin;PQQH2;Reduced pyrroloquinoline-quinone;6-Demethylsterigmatocystin;Musca-aurin-I;Muscaaurin I;Pretetramid;Pretetramide M+2Na-H;M+ACN+H;M+ACN+Na;M+Na;M+Na Multiple NA;NA;InChIKey=RQQOEIJLJPCYJR-UHFFFAOYNA-N;NA;NA 374.0629 102.1 4;4;4;4;4 374.074_69.7 2046226.263 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2385988.58 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1144847.765 0 343072.4037 265027.6421 238429.7131 184907.7603 659123.853 671269.8226 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15973985.89 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 830411.9115 771802.3209 260915.9716 317455.3445 456585.8031 476263.6815 1443479.96 3060306.542 0 0 0 0 9640574.907 0 0 0 0 0 0 0 0 0 0 12516142.18 0 0 0 0 0 0 0 0 0 6815502.744 0 0 0 0 0 0 0 0 0 0 9820645.219 0 0 0 414122.1089 443962.0247 341601.4108 1319696.141 1397173.695 1737809.748 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20015675.56 0 0 0 0 0 0 0 2004920.656 1813828.753 1357904.24 1530137.47 C13229;C14838;C17135;C18743;C18857 Sulpyrine;Dipyrone monohydrate;Dipyrone;Y 23684;2-(4-Chlorophenyl)-56-dihydro-1benzothepino54-cpyridazin-3(2H)-one-7-oxide;Filiforminol;Mefluidide;Fluridone M+Na;M+NH4;M+ACN+Na;M+ACN+Na;M+2Na-H Multiple NA;NA;NA;NA;NA 374.074 69.7 4;4;4;4;4 374.1022_82.7 2609550.537 867114.0213 697562.4585 456403.3758 0 0 0 0 0 0 0 0 0 0 679657.8227 0 0 0 0 0 0 0 0 0 0 0 0 0 649490.2021 0 0 0 0 0 0 0 0 0 0 0 0 563979.1763 0 0 0 0 712889.605 817493.8383 973706.5563 410823.0145 340302.7792 362668.3062 0 0 0 0 0 0 3550779.265 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3450259.81 0 0 0 0 0 0 273236.1221 282979.4546 386041.1269 592362.584 629252.8721 630965.8493 0 0 0 2361154.944 0 0 0 0 0 0 0 0 0 2108461.716 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 538083.9149 535297.3841 696891.5869 401302.995 417428.5705 418015.1614 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416773.9162 410102.2232 406940.5609 4435877.948 C03112 Deacetylcephalosporin C M+H Unique NA 374.1022 82.7 3 374.1291_191.7 0 0 0 0 196731.8684 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 481974.8882 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204553.4238 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311681.3049 0 0 0 1060555.332 554736.6248 0 0 175948.0471 283451.1635 0 0 204060.8785 1709100.838 0 173059.6864 0 251184.4259 0 192808.6373 0 0 0 0 0 0 0 0 274701.3678 0 0 0 0 0 0 936577.7311 206172.7012 0 1013180.485 0 0 295657.3799 222559.0088 230831.5681 433600.1382 139983.5253 0 0 0 509974.9675 511707.8305 207326.3814 0 185535.315 359491 199819.5953 155616.9453 0 440393.1955 0 238869.0068 0 0 0 0 148605.5021 269046.0927 122237.2006 0 0 0 0 0 0 0 0 0 0 1748656.23 0 164791.1213 439934.6459 0 0 0 912317.969 164685.8515 343748.4716 0 0 0 303623.5659 0 0 0 184029.4293 404984.0565 0 0 571871.4088 532699.0413 1303534.714 173267.8937 0 407757.3531 551763.3476 433485.0832 306169.9703 110690.3746 68395.68495 0 438272.8142 270138.0661 0 0 0 0 C00896;C06668;C07078;C11022;C11023;C11366;C13758 Tos-Lys-CH2Cl;Valclavam;Lomefloxacin;Butamifos;Cremart;O-Ethyl-O-(5-methyl-4-nitrophenyl)(1-methylpropyl)phosphoramidothioate;SN-38 carboxylate form;Bay-K-8644;BayK8644 M+ACN+H;M+2Na-H;M+Na;M+ACN+H;M+ACN+H;M+H-2H2O;M+NH4 Multiple NA;NA;InChIKey=ZEKZLJVOYLTDKK-UHFFFAOYSA-N;NA;NA;NA;NA 374.1291 191.7 4;4;4;4;4;4;4 374.1519_94.3 3093323.846 791184.2224 750875.6581 958053.6219 297985.3385 246823.7612 431195.3793 0 0 181343.1422 0 1334912.864 1472218.564 431529.6786 0 104904.207 0 0 0 0 203435.134 0 0 132900.6197 390365.7724 310527.5808 399517.2964 0 0 0 322170.4771 0 94441.53814 286750.9572 0 0 0 188759.0248 0 148306.6265 102817.628 0 0 0 748735.4423 1425275.681 1173203.539 1024357.401 1894488.21 1589766.588 805105.0209 764054.7707 0 232579.3932 218221.2012 0 0 0 0 290707.7809 0 0 0 0 182600.1617 0 0 0 0 0 0 0 0 0 835897.4297 242433.2364 0 0 209985.2086 0 0 0 260894.5649 298299.8529 183794.5106 527727.5379 0 0 0 264858.3918 0 0 345945.4912 281721.9922 706224.5058 503718.895 1202487.331 1144972.954 1114062.484 1056398.05 0 0 178570.9321 0 669770.6 0 34755.61971 0 0 1898421.711 166232.0296 0 0 0 0 0 0 0 30656.61513 2488696.46 0 0 98355.30878 0 0 0 0 0 662722.6274 1343682.712 0 0 163113.2218 0 1236419.903 0 78650.8408 0 0 0 181300.1746 0 649973.9767 1092755.2 1317139.525 864395.7253 958093.6406 928385.3805 0 0 0 0 0 0 118355.9437 241385.0271 0 0 0 122672.7021 323838.9064 100201.6197 0 0 0 0 0 612077.9842 458444.0252 429285.6909 0 0 0 292931.9229 243390.053 213441.8949 0 0 511602.8872 205051.5974 2387036.732 520733.5727 0 0 125495.9104 231155.5117 217424.3546 806005.4779 830865.1929 943103.2107 2962529.62 C07675;C10301;C11622;C18869;C19144 Pioglitazone;Europine;9-Lasiocarpylheliotridine;Tetramethylrosamine;Naptalam;N-1-Naphthylphthalamic acid;Trifenmorph;4-Tritylmorpholine M+NH4;M+2Na-H;M+H-H2O;M+2ACN+H;M+2Na-H Multiple InChIKey=HYAFETHFCAUJAY-UHFFFAOYSA-N;NA;NA;NA;NA 374.1519 94.3 4;4;4;4;4 374.1556_36.1 31516560.02 0 3113764.228 3762660.028 0 0 0 229852.9719 2433387.714 383841.8195 0 0 2224410.145 1016944.783 0 0 605078.7551 0 2323148.973 0 1044733.808 0 494962.8307 335393.056 0 0 1270214.793 0 0 0 0 2472468.302 106017.6731 851314.0958 0 7494932.984 0 0 0 675529.7745 0 0 0 0 0 0 2381325.587 2368641.691 0 0 2880689.249 4613901.627 0 0 1126060.07 0 0 0 0 4069208.521 0 0 0 0 0 0 0 0 0 0 0 1074099.953 0 0 0 8195305.045 0 1698360.722 0 509418.7756 0 0 0 680687.4598 0 2054734.728 0 1532620.152 0 0 0 0 0 0 11907034.89 15516058.75 0 0 3728649.296 12765842.14 0 0 0 4201315.753 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3685192.367 0 0 0 0 0 0 5502562.378 0 0 0 0 0 0 0 2335065.733 2043255.847 0 0 3039626.857 1736280.55 775967.4988 0 1882925.189 0 1684139.504 1371381.422 0 0 0 0 0 836640.4137 0 0 0 0 0 2090713.769 0 0 0 0 0 0 0 1447315.895 0 0 0 0 0 0 0 0 0 0 0 0 0 2697487.449 2846867.024 0 28525380.55 C07508;C07675;C10277;C10279;C10301;C10339;C10364;C10413;C11622;C15612 Pirenzepine;Pioglitazone;Anacrotine;Angularine;Europine;9-Lasiocarpylheliotridine;Jacobine;Retrorsine;Usaramine;Mucronatine;Tetramethylrosamine;Senecionine N-oxide M+Na;M+NH4;M+Na;M+Na;M+2Na-H;M+Na;M+Na;M+Na;M+H-H2O;M+Na Multiple InChIKey=RMHMFHUVIITRHF-UHFFFAOYSA-N;InChIKey=HYAFETHFCAUJAY-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA 374.1556 36.1 4;4;4;4;4;4;4;4;4;4 374.1934_102.6 609012.5846 331494.6161 319203.0726 501100.9303 855728.5305 1118182.611 359493.3994 439010.9783 592223.0094 543421.3627 714417.6627 868688.5029 0 891501.5651 0 594598.8988 518419.716 626841.9668 661154.0492 735100.5682 876766.3975 966090.5308 1092049.637 130552.803 1423967.329 1577599.471 304115.0117 769496.1557 1228225.456 988422.0812 868358.231 422690.247 542591.2234 643238.4473 570461.7759 583654.5544 1072931.871 818264.1935 685122.0936 775643.2201 600993.764 1276245.955 937767.0339 837120.0686 1559960.237 1311129.905 283316.1556 310359.4126 0 437968.9112 1311193.249 1358033.445 1078356.613 1027103.893 443494.9343 467270.5627 518952.0355 467437.6019 535834.7224 544951.8024 380326.2268 608748.7662 723468.9477 0 629772.8241 475222.8016 455473.4188 755450.9492 476169.1188 559117.528 753521.9896 631924.884 1070178.27 1095487.57 655975.6695 816406.2442 665345.8825 419142.1054 621840.75 603529.363 504107.5702 447108.3012 986918.3788 605742.3465 738117.1992 408592.607 564272.2893 604799.3186 589189.4476 1004087.378 784185.125 837488.3654 1924456.815 1732064.547 1756827.251 1810523.492 426557.3304 293616.8072 0 885868.9847 1562083.347 1421417.845 472197.6265 497325.2977 768752.3949 872245.3609 771303.3237 707937.7505 845675.3552 813306.2628 830534.7933 852131.6965 832138.885 739395.3321 731127.5897 711878.4893 649023.2878 1039014.19 818002.7978 876753.6442 1435416.811 1260333.293 883026.3818 807990.1234 79089.64543 0 669994.544 637012.8196 629396.0568 832991.8286 375040.1487 600688.5791 146820.3375 623910.9556 369913.1909 806786.2412 681092.5717 923466.598 848801.2656 861285.3846 1466776.316 1794936.013 937322.8639 812569.524 364315.371 494430.3769 396566.7982 270803.6964 1409794.957 1747190.462 624575.3009 676503.2573 851295.2019 663362.1148 887808.9456 705993.1129 876605.7505 1189624.246 704337.918 297872.4991 575504.1773 780475.442 514076.9878 0 0 539118.2369 837142.685 1365411.23 1079439.195 558441.0158 363949.8495 819856.1081 1195778.977 315910.5201 586354.9528 541751.1739 645062.722 758561.5263 738749.1557 799593.0632 602607.5734 587519.5951 919479.6226 1385574.339 626984.5824 959014.5173 1277222.734 326745.9208 344534.101 505180.2552 991811.3995 C09459;C16707;C18807 Hasubanonine;(S)-Autumnaline;Autumnaline;Spirotetramat M+H;M+H;M+H Multiple NA;NA;NA 374.1934 102.6 3;3;3 374.1955_11.7 0 38241.38656 3666.632636 0 7657.118457 12418.64902 0 18588.52674 3198513.311 18876.44424 40687.67207 14405.78633 0 7170.951614 0 17150.7968 230897.8744 0 0 0 1095996.901 0 992.7994303 10602.32023 6540.403856 4467.060159 0 0 0 0 0 561004.9922 7699.672832 306487.953 0 0 9606.514095 0 23622.60794 490665.735 0 5019.00053 0 0 0 0 0 0 0 0 73680.4366 83221.5914 109307.9278 39107.43365 23409.2855 46125.58508 48823.82154 29100.60906 0 65565.86454 88732.38515 169686.0998 23267.5983 0 111994.2467 97691.78374 126691.3151 58225.49609 46837.55227 12308.68863 56199.94283 2782317 112370.3137 61859.48607 96789.13471 0 181456.7315 624468.4918 34754.85559 61210.63811 93327.72946 106618.9606 22414.82669 103109.0021 85967.05693 0 44285.41695 21635.76774 134967.8785 41514.79201 79063.66772 53431.08346 93161.76562 104966.3846 1830404.073 71611.18541 28301.68742 51991.52363 114439.1531 144535.3994 100214.7085 60642.93898 77300.21854 87441.89555 53305.37471 104821.9863 89624.06441 58750.92475 65350.65497 123196.1572 116368.9389 47241.74381 70482.87234 115201.4528 68418.73976 102061.2251 110363.2531 98062.58523 99766.59987 88329.95758 195169.9581 101828.5863 117464.3156 79101.23753 103453.624 0 108020.9841 117999.9857 72508.37487 218397.3515 63213.98373 74009.79633 76968.00007 63414.86001 0 89541.65363 83414.06852 70078.97366 74348.88236 1982238.349 104312.0696 113830.5151 72549.58026 1884676 86021.16798 78893.0573 170072.5137 123681.6665 120805.3801 155979.7202 2425798.004 91346.58631 76647.06305 43816.33254 102724.6636 127718.3973 0 0 141087.4908 81521.09778 119750.1247 106247.2308 0 0 0 124765.9541 130303.5207 83775.50715 53356.54866 137021.3072 0 106234.6081 115349.861 124760.4843 169846.5679 0 105621.1462 104841.9066 77401.89888 187039.069 131756.8111 0 150122.8001 182120.4342 103582.5846 126098.4876 99615.27852 72428.56579 143266.1642 100579.6507 66858.60103 C09459;C16707;C18807 Hasubanonine;(S)-Autumnaline;Autumnaline;Spirotetramat M+H;M+H;M+H Multiple NA;NA;NA 374.1955 11.7 3;3;3 374.2046_43.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 645218.3005 0 0 0 0 0 0 1027707.352 0 0 0 0 0 0 0 0 1495616.341 0 0 0 0 0 0 0 0 0 0 1185353.419 641073.8997 0 0 800808.6776 0 0 0 0 0 0 0 625941.9311 0 0 0 675613.1896 0 0 0 0 1793947.959 0 1008922.847 1936018.349 2344823.158 0 0 738915.8769 0 0 0 0 826191.5236 0 0 0 648170.2475 0 0 0 0 0 1465418.437 0 0 0 0 868897.7002 1185340.773 0 258424.4206 1097285.186 1742098.23 2817998.233 0 0 834066.0949 509975.3266 0 0 0 0 674352.4524 953925.9558 600692.9181 0 0 1148858.327 346955.027 162338.5162 0 437950.5228 1765200.052 478349.6884 0 411587.7691 584224.7853 2592183.197 1506045.043 0 343375.678 1097091.387 1359939.94 400291.0707 0 0 0 0 0 0 1897975.647 0 0 0 0 1068052.764 1514402.095 270583.8228 0 457723.2247 1045805.051 0 0 1368816.795 1021735.423 0 559956.3073 0 0 0 701416.7974 921585.5382 0 0 402604.4071 1253454.468 476762.0548 0 0 0 0 0 1036676.383 0 0 0 0 0 0 0 0 0 0 0 0 0 C10856;C10863;C15133;C15149;C18504 Convolvine;Phyllalbine;4-Methyl-4-aza-5-pregnene-320-dione;17beta-Acetamidoandrost-4-en-3-one;Isoxaben M+2ACN+H;M+2ACN+H;M+2Na-H;M+2Na-H;M+ACN+H Multiple NA;NA;NA;NA;NA 374.2046 43.8 4;4;4;4;4 374.2901_17.2 0 0 0 0 95461.97976 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128221.6506 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98787.23183 114679.0134 250687.8303 30626.08083 25127.03277 0 87468.11675 0 271912.8184 0 0 0 0 0 0 0 0 0 0 0 438556.7605 335716.7658 0 80079.64243 347217.642 106337.9772 63269.70662 0 286457.7879 385870.8602 0 431156.7189 0 152601.3494 65536.0991 562619.2081 0 433393.7971 81223.69289 321084.4873 282413.3635 0 334669.5318 0 379493.3336 103402.4261 0 58111.81378 1177707.635 72224.67441 0 0 0 0 0 287801.5301 392864.2382 833071.2296 343106.3253 508564.2135 712850.6018 0 0 0 0 796144.4252 0 0 0 1117962.603 0 644056.9663 0 0 0 0 0 617777.4584 0 608563.7131 0 0 621321.0573 397941.3583 0 0 809778.853 0 0 0 311054.7598 221256.7355 499150.8516 0 74556.65978 0 0 0 98978.53789 67367.77532 76572.72197 112146.2159 110076.881 195174.9096 99836.89261 214747.244 202032.5137 346137.532 198796.9943 1883861.491 0 372659.5575 248091.9356 335173.9502 146059.6501 1514904.095 0 520541.8856 401945.1882 200861.3381 157141.5225 123628.6289 0 0 157642.7597 194543.0288 150308.375 0 0 381310.2358 393233.8673 155575.2965 375444.7495 137699.7069 0 0 0 74499.14459 0 0 68756.06645 70515.20075 64838.25548 205077.2461 C19621 91018-Trihydroxystearate M+ACN+H Unique InChIKey=OISFHODBOQNZAG-UHFFFAOYNA-N 374.2901 17.2 4 374.298_26.4 9646548.262 5732821.86 8572065.508 4670141.885 4440631.155 4454915.697 12410947.92 12073148.2 11332390.61 12718410.09 11776821.86 10762117.5 10932928.62 10371024.42 14290807.03 12158624.83 13077794.41 13499789.81 11551124.82 13719293.81 10485150.46 10341630.81 14001317.07 11622325.95 4554191.323 4314796.134 12284947.15 9349104.52 12738193.35 4105039.537 13201628.13 13282076.78 14085618.69 13142659.49 10922356.9 3800888.081 12890021.9 9053275.193 14392350.35 12854953 10069837.4 8652556.754 8593515.936 7228025.032 3829830.588 3760064.005 6438701.897 3785008.545 5012552.008 4265231.151 12037435.78 6443616.537 4477716.731 4859714.169 4456721.615 12699549.75 11175506.25 10779639.87 11117054.12 10115743.83 11324500.96 8628681.087 7441688.393 13216012.62 8990170.278 11287329.36 11458360.35 17294065.97 9473323.839 12714241.03 8961766.968 9950055.665 4259197.468 3788094.733 12194812.84 12384689.18 11276290.44 12329784.65 9870984.596 6450332.598 13477103.55 13489346.92 8351188.473 10595753.53 9717193.31 12851318.5 12764660.26 10498164.52 8721535.435 11102457.42 13775101.87 12717986.26 4175788.695 3310385.355 8106170.961 2956682.233 5438873.572 8347494.636 5888080.804 0 3386060.908 3343092.06 11559640.45 10141578.15 13369654.84 13037440.57 9518573.05 12178365.2 6360399.035 13076534.3 8456036.447 10105483.92 8880381.395 9236086.257 9911785.266 8805896.301 12921598.67 7486741.083 7758968.265 10906978.92 3636613.391 3395749.938 9979248.158 11552650.33 13876106.79 8680995.676 11206715.44 12836580.52 12537670.74 13556212.83 12981696.32 10639212.24 9970109.473 10500980.44 14931757.91 8753905.748 11974181.36 11926669.58 13469811.17 11491148.93 2876706.694 2375861.353 6720862.528 6429434.976 8692049.462 5581774.689 1928567.237 5768600.76 5149559.997 5221260.652 11149893.29 11873122.77 9384887.361 13115893.32 11203042 11950449.21 5666716.811 7698275.779 10249950.81 13168646.38 8935510.008 9634179.587 12953665.58 11490234.61 7367308.151 11188574.97 10973260.2 4883441.249 4493343.022 11055964.86 12289223.18 6983591.799 10478779.78 8593139.257 10567487.18 13755306.35 10123393.39 8501889.523 18495451.52 9660431.48 9964302.957 9823683.7 10840031.67 17034377.43 13249580.02 4857764.355 5013194.599 3522983.204 11077402.23 5686163.398 13070024.6 - - - - - 374.298 26.4 4 374.3264_24.1 11640740.68 2549215.416 2644056.445 6430377.426 1745332.166 1741161.889 0 1789597.544 1967617.112 1781590.178 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1467679.528 1434611.275 0 0 0 0 0 0 2043026.558 0 0 0 0 0 0 0 0 0 0 0 1584355.355 1643317.102 0 668513.8974 2395207.697 3290035.15 2889944.701 4559855.331 1277241.585 1325576.861 0 1981973.488 1763848.166 2334952.958 0 1384425.96 0 0 2899917.403 3275669.139 1675693.351 2605967.46 2483531.221 3484930.768 4537535.989 2768230.979 0 2537369.622 1227443.217 1472379.87 1881167.773 2373329.882 0 3475645.594 1892730.947 1260437.462 2031299.423 2569745.994 0 2275856.839 2043865.511 5351520.009 1832905.861 15439299.94 2232677.055 2502164.452 3317944.849 6761264.695 1898123.139 1662334.929 96569.45898 100401.8143 2543337.441 3017356.12 0 0 1835294.94 1725109.232 2382103.618 1846012.257 2929242.026 3286530.177 0 0 0 2999904.029 1333159.347 1586689.316 0 0 0 2572740.95 0 0 4073580.452 2422875.49 1912115.791 1976892.692 6606546.466 2108743.801 0 6909789.802 2488499.197 0 2666048.067 2436216.98 2160833.822 2824982.196 6580982.936 0 0 3012498.337 2539031.598 2855692.904 6528549.079 2329459.272 1627836.322 1892212.547 0 0 3264725.698 0 0 0 1559076.325 1767278.104 5052118.375 2437120.626 2285029.217 2733092.06 2404853.211 2136822.87 0 0 0 4992858.524 0 0 0 2962687.633 0 2756098.699 0 1454585.856 1413925.515 0 0 0 2652755.727 2495587.961 0 0 0 2879560.081 4188568.877 2008867.42 0 2076256.756 3168362.511 3244169.519 3732426.917 1119892.781 1444815.059 0 0 0 12439149.87 - - - - - 374.3264 24.1 4 374.7348_56.9 158847893.1 113133172.9 121665014.1 120125800.1 260208090.8 258458983 198571519.4 222230038.8 234612715.3 275360875.9 263497951.3 248701482.3 217906567.4 249152427.1 221233033.2 296999730.4 244593598.1 205806579 270235866 223727478.4 222518890.2 306992414.5 165021838.6 240610765.1 253314781.3 255238170.9 210918556.2 229398119.2 277780131.4 285474017.1 252838258.2 247292277.1 232044006.7 263541363.6 259783260.2 230701674.9 242112534.6 247094855.2 213771761.5 230530188.8 257413835.6 281410604.5 309895646.2 290426026.7 249608111.7 255713012.9 112203973.6 113905580.9 106992817 113478763 118680856.2 120626479.8 180226163.3 180085240.7 261616466.3 231711251.9 238947347.9 241749605.5 248556764.4 244959270.7 242850582.3 267518617.9 322271394.7 239808017.6 250918267.7 217180780.5 226590311.3 241281335.5 242346375 242324324.5 243936605.5 259907602.2 158737546.4 159679437.1 250476115 293169534.2 265476330.6 219090937.2 257208247.8 255257706.8 263720429.2 277099984.6 262989176.2 282934482.3 256501982.4 260740257.2 247291824.2 250969601.4 243960826.4 271642036 235723771 243202213.5 227405047.1 226468488.4 106815940.8 106137043.5 93908847.21 103611014 123118079.4 121560367.2 160717109.2 153727011.8 257770755.2 239295784.4 242041835.5 254722120.7 244575960.3 283319970.2 278764319.1 221177443 255079598.7 224224846.7 305338164.3 259256962.3 233312887.3 252503518.4 243353475.8 246842795.9 242196894.1 246905287.8 158244317 156644384.7 245760140.8 246098146.3 245266758.9 247468742.4 243654532 259010180.9 312907273 263687338.5 286115596.8 240281955.7 266210001 234323709 284762291.6 239899297 238845171.8 239150312.8 273379353.1 249847090 207072789.2 211679908 116365576.2 114352861.2 108914327 118376682.7 143520199.2 140262599.4 169897835.5 172981498.2 261639411.4 210920279.7 206385818.7 211350370 244242469.6 249200819.2 255256789.4 249167003.3 223528872.8 234385664.7 284364014.3 298281041.2 251331257.7 247843878.2 243691826.1 237447383.6 241465491.9 170274733.7 170869389.6 281910443.4 268674469.7 256409187.9 195985557.3 241370452.7 270226379 331775297 256768772.7 220044196.8 247689650.8 241691978.3 245562456.5 248931783.8 260096010.6 257286340.6 279451125.4 223142782.5 217738086.6 139908977.9 135607358.5 119252339.5 221809780 - - - - - 374.7348 56.9 4 374.8074_49.8 4804780.054 8221282.034 4664857.603 4916109.28 1335229.122 2695113.067 0 0 0 0 2924489.928 0 0 3112542.609 3249016.959 0 4056451.025 2249549.432 0 2183904.613 3700602.489 0 1961103.817 0 2257591.373 3578576.307 0 2927854.018 0 8512891.2 0 0 0 0 2366756.395 0 2817313.83 0 0 3006461.173 3137100.49 1978761.727 2128016.016 0 0 0 3750600.79 3727051.885 4339899.909 9754872.003 4405413.062 4723408.401 2017107.414 2218705.799 1921556.47 2224450.437 3448483.722 5265068.736 2562978.798 0 3673547.863 2357658.514 3194979.117 2889073.737 5286376.443 3872039.081 3595572.351 2798141.285 0 0 2970879.008 2155287.174 3145164.37 3102991.633 2620155.423 2778853.723 3276951.904 2439989.464 1791475.445 1932864.179 2114126.671 3924240.348 1142397.058 0 3335403.386 938287.0013 2886666.683 4224152.516 3282531.187 2811610.07 2989713.951 2121196.097 0 2118467.41 6618060.359 6771173.325 10344994.85 9839824.068 7612340.87 7308598.424 3370576.658 3252999.085 2128751.699 1930024.915 0 3770661.58 2897058.554 3338046.057 1890499.762 0 1907173.102 3167683.92 3389285.182 2272240.103 3502272.749 2383513.399 2823778.109 4248589.032 3830266.444 0 3725783.065 3703611.179 0 0 0 1616215.925 3528973.709 0 0 1058538.04 0 1865651.195 4218904.274 1973135.947 1081337.791 3339004.361 2968633.923 3495626.702 0 4174630.138 2953426.534 3004181.991 7839577.649 8789054.207 2356486.435 6344449.144 7897984.221 7206003.656 3130856.657 3361452.62 3091487.081 2835816.803 4738406.408 4390798.793 2740431.397 3203623.676 0 0 0 2220997.027 0 2353566.051 0 1228589.731 0 0 2714086.452 3689477.088 3418259.56 2404460.797 0 2403444.069 0 3246242.379 2757099.184 0 3212775.194 0 0 0 0 1660522.317 3487184.32 0 3146748.118 3083619.851 0 7029089.564 7012929.9 5922723.373 703320.6234 - - - - - 374.8074 49.8 4 374.8708_82.1 0 0 0 0 600830.2819 1079834.554 132479.8892 524702.3107 366712.6516 1345998.958 882325.286 1075797.995 1581381.827 1226052.651 334831.1203 989756.5272 1155657.703 401508.8973 657081.6693 591982.277 0 270017.3041 514108.945 0 607286.3483 355067.4919 486803.9141 214346.0853 1250342.053 0 712494.3612 596685.7002 626586.2313 1449843.072 620170.5651 0 797937.1077 652922.6961 322591.9206 645719.6582 824239.241 736782.8966 921592.0898 362447.736 209457.4798 305071.9034 0 0 0 0 0 0 0 0 507848.6163 386097.6475 0 0 543410.3412 0 0 516957.3431 1068461.003 1489425.53 0 0 724504.0303 0 557890.7041 609029.8282 0 843442.683 0 0 526640.708 751163.6132 0 0 0 1362519.008 159513.6436 0 1173716.058 697066.6785 0 1519429.541 0 0 0 383163.3664 0 0 0 215710.9649 0 0 0 0 0 0 0 0 575719.352 516507.3193 558139.0132 413285.639 553742.3542 521645.0295 515326.1776 0 0 0 0 0 0 433982.493 0 498765.7361 0 0 0 0 590479.303 896192.3158 2029859.454 568996.4369 0 0 977939.9172 0 393465.5977 0 0 0 1421693.467 0 0 0 512231.7767 308687.3024 0 0 0 0 0 0 0 0 0 229691.9995 1006706.709 393026.2092 0 362876.7956 510148.9139 567465.9673 0 1109750.215 0 444540.3896 574639.3245 0 0 0 0 0 0 0 0 0 919668.8456 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C14744 Dacthal;Chlorthal-dimethyl;Dimethyl 2356-tetrachloroterephthalate M+2Na-H Unique NA 374.8708 82.1 4 374.881_21.9 588794.9595 42484.74395 67580.59686 0 129530.9137 1419743.74 377154.4675 1617958.979 371119.4508 350734.5861 335706.524 315804.7508 374816.3821 173783.1089 325884.3893 872877.8964 702843.7186 300263.1321 721394.625 1235523.162 213468.4213 1351012.733 324460.2607 983657.6882 577122.4248 406671.8889 404754.9974 312265.9485 560305.6186 299316.5339 251671.0925 1118802.409 373576.0121 991324.2871 853070.1785 437731.9148 0 311970.4842 505634.0735 517663.4866 542071.454 383499.9394 382442.3607 620846.7978 491812.0476 903077.6422 359636.9611 388983.6805 253097.639 259653.4049 282788.714 421815.72 504306.148 489406.7682 419155.5625 383870.1572 495473.0172 614486.3971 481081.1451 609234.7716 2167096.457 588025.0396 1579051.783 422293.7082 280247.7697 310057.3152 407704.8505 465952.9895 483928.07 389408.4621 414397.8203 618228.5563 566956.6604 576833.1905 422159.7353 821909.9919 356981.9029 1747939.426 329252.344 336326.7962 262006.4465 356970.5493 319841.8808 609772.3664 377912.3354 456774.7082 437403.9818 484705.2265 477698.3285 488110.7504 524313.5297 492884.9553 494922.9334 467493.6783 371085.3926 365744.6411 348908.8983 477944.2478 596577.0651 336720.2647 678620.8899 860218.5241 942332.9484 571160.6014 572913.0514 612962.0769 679524.8269 682938.6734 615392.8096 521235.5698 461255.0644 439334.9233 550466.3835 418068.6519 400867.4575 413560.1839 593850.0786 612434.2305 610582.8093 695956.6851 1272525.941 1048513.209 1400457.432 736256.4377 348538.7454 347871.0198 541110.3062 209695.3496 344289.582 190462.6064 171747.1527 308737.8077 461418.6968 424816.5082 401568.8334 509799.7777 729273.0299 564127.0482 389280.5694 804047.7501 916955.4134 763101.3857 336460.9601 0 214275.7366 2732901.367 401273.8186 672014.2061 481244.2418 591821.263 519611.8762 588838.9722 513619.1986 591567.0884 490876.2808 390810.1397 448472.383 449622.8182 490829.4542 467495.9597 481022.2838 454414.3006 462325.3693 428735.1693 408682.1572 346403.5629 516584.4446 640163.5197 650526.6151 400555.3116 471506.0001 445939.2526 598108.7608 494692.272 480207.6888 463933.3939 487397.0663 566828.7966 450758.269 380430.7486 524570.2485 380654.5796 506542.7667 489169.5458 374325.3125 518725.9174 586806.5116 863533.7702 461699.9536 439555.854 462243.1419 C17107;C18966 Violacene;Bromophos-ethyl M+Na;M+H-H2O Multiple NA;NA 374.881 21.9 4;4 374.8973_73.2 0 0 2923543.27 936099.8018 2373252.58 1433310.981 369994.8707 907200.0341 1069379.102 2422044.791 2829651.094 824093.5353 979820.7665 2247062.627 1138643.826 2278595.528 954588.724 151129.6399 2686723.327 897567.9134 1775818.17 2505196.015 0 0 2635538.865 2681814.864 183359.307 1368859.593 1469683.782 706193.7077 268578.579 274367.9317 2061467.557 766683.1353 2184400.262 405876.5978 386389.1824 386853.4658 56203.66662 116966.783 313339.8109 1360905.477 3142913.877 2449344.427 3262607.042 3271914.732 1900712.443 821708.549 0 0 1659991.895 1662956.687 784707.4781 387043.8059 616679.4925 813079.9021 533816.4781 0 787685.8981 0 0 0 1699767.554 0 881469.5793 0 0 1869180.679 751880.433 1615541.702 903417.4622 897099.4702 0 64322.58279 0 3543701.926 1212087.828 0 1315577.392 1372618.967 834440.5257 0 2655625.418 1155559.176 2409133.287 862179.8496 1370288.514 1348279.923 833242.4675 2327774.969 1194481.513 1455421.892 3766247.759 3329289.137 1156615.994 720093.481 0 0 568497.2053 985867.8193 603134.4688 440010.0373 5106049.605 767123.8848 902113.2028 1101495.904 664930.2505 1050989.932 2137335.545 838104.1443 1462490.382 1142296.004 3405584.124 1697998.356 718727.1147 0 566256.0257 2069783.247 905393.9117 1323202.823 331275.1484 180269.0544 769604.1725 935383.0291 899540.8565 3073883.842 966380.718 946727.8296 1961775.255 1054971.264 3001537.979 644019.9064 1158319.705 1283776.881 893093.0863 894554.6189 765103.483 747091.3565 3636395.479 719634.6662 2678441.105 2765825.928 814849.3602 495663.3494 0 0 1391101.95 1463264.053 199304.3618 0 4223698.572 0 0 501100.3671 612678.0743 650263.4425 1093425.325 1546060.259 161344.8899 487303.0554 3599116.283 2339535.011 3287042.932 1475408.833 858542.2148 1269382.392 2016721.167 0 0 2969129.248 2120043.538 591587.9583 370676.0093 1502110.696 1662153.422 1572142.278 1937902.294 547156.5516 2490416.15 1545759.203 607399.7632 1446442.689 1275994.447 1717322.624 1224561.27 2564937.746 2752998.732 1867595.482 1500689.449 0 0 C13964 Fosfomycin calcium;Calcium phosphomycin 2M+Na Unique NA 374.8973 73.2 4 374.9087_53.7 3740936.075 9450177.576 9092232.304 9485191.835 5113638.872 2436151.147 0 2399256.399 4988739.181 1136058.228 5763096.467 424154.0962 517023.5474 2446751.647 6587159.84 1222858.504 1328546.62 3142954.704 2192966.327 4740553.269 669036.2723 2049633.204 1527067.324 5002286.837 2358323.252 1970788.739 1463754.032 3664079.616 2245936.688 427148.5129 2346693.422 392302.5012 462461.457 2325256.593 2873507.536 1687550.524 0 1727139.822 2135257.641 1595271.591 972760.4374 1490320.973 1592823.976 966487.5692 1794388.957 1604386.225 4534728.712 7826212.69 9627864.258 12123949.86 11876744 13226183.64 1024909.478 1268109.815 1139899.273 1098058.097 1047547.276 0 1523138.954 2953363.251 1832409.171 1532096.624 1388997.344 2448030.296 2015431.112 954418.4459 1787987.753 1323638.15 1719026.428 2218018.414 3639468.377 999753.6782 1302901.94 1672740.663 1663832.212 2916443.494 1455743.275 821919.436 959785.4437 1107790.517 1173415.86 1511923.702 2810810.593 1032579.892 1813881.323 946493.8625 1931438.6 3572643.018 1346468.659 1187454.326 2368472.999 2175539.73 1341353.227 1372108.58 9220659.037 9628394.874 11346516.97 14529793.62 7526291.109 7353896.856 1591813.011 1593229.432 4280569.085 1518671.2 999483.1039 1252016.92 1746964.061 1875607.252 2106858.861 2127376.2 972588.4044 1172249.718 1481150.505 3512709.912 5256455.115 3781090.023 601114.8299 1697727.356 2006265.539 1324658.576 709858.2413 936128.1373 3014739.812 647722.3417 1542096.611 1988232.603 1206170.498 1676356.386 3149156.653 1554603.299 937060.1428 1484555.583 4462187.39 1579956.932 1240454.198 2541429.928 809519.5571 2228646.886 2222948.149 1185094.774 1538963.801 1438903.054 6353067.169 5276153.92 16865435.46 14580028.08 4053773.451 5207770.677 354614.4834 428549.2903 1233454.76 2032470.197 1367552.027 2095506.041 1432344.703 1670719.573 1680188.565 3230850.277 2415103.842 1306976.67 1246784.635 1603223.281 2593133.809 7513093.778 0 1779164.562 5632470.724 133492.208 1334764.109 1784811.85 2375539.792 4045055.356 2013724.257 1037767.752 1464747.378 2870568.801 3654685.352 1884994.276 3784219.619 2414367.924 1123604.767 3769412.531 1310995.413 2017537.895 698685.7878 695812.0198 1388075.156 3436856.656 3538055.386 14333611.5 4497718.372 - - - - - 374.9087 53.7 4 374.9443_74.4 1552266.431 0 0 0 4816985.301 3170159.747 1436357.314 2272749.159 2105460.348 3848959.773 4102287.21 3101223.946 1386460.295 2420032.264 1916234.703 3675989.537 2484941.333 1397558.481 2665347.882 2190124.64 2861148.542 4316774.468 2104097.784 4553131.866 2998455.202 3665583.951 2426387.277 2903226.886 4245047.748 3615966.989 4313632.874 3242185.235 2912315.478 3505321.023 3506788.307 3070554.627 2299133.114 3700951.174 3433996.584 3543394.665 3195226.406 4516190.526 4187044.753 4607411.725 3588584.122 3952900.353 149709.5985 181483.7561 18880.77881 0 555504.6195 0 1319835.295 1433686.156 2770606.758 1790832.51 2306538.781 2135338.765 2441319.21 3108870.088 1827226.388 2998034.414 4781537.385 2956853.329 3881093.135 2746226.802 2372730.128 3434085.205 2879535.445 5294602.613 2943828.528 5758988.268 1809573.22 2113267.485 3337691.947 4256870.022 3479756.936 2637346.317 3175508.112 3624132.895 3649107.349 4584695.883 3588497.863 4731476.005 2911000.264 3431581.425 3064194.085 3783426.87 3738056.749 4476356.186 3064557.67 3381703.214 3463415.797 3010268.692 355917.6354 236248.7206 0 501674.2658 619984.8058 606595.6757 1881895.761 1859337.101 3003487.364 2582082.64 3176435.685 2443551.267 3041665.274 3381522.964 3068309.306 2389296.115 3190463.933 2376819.734 4509615.069 2878218.979 2622218.01 3069145.076 2793520.99 2877552.045 3147243.267 3506411.307 1792949.385 2064948.029 3437939.342 3322993.227 3940341.252 3330191.065 3398316.302 3291113.345 5664104.744 3586212.411 3942958.207 3206590.661 3121896.23 2620605.661 4477494.223 3214818.656 2906070.09 3162635.139 4088266.623 3988825.584 3219953.916 2855806.515 588564.2086 1195314.716 4683731.979 703236.7619 904544.3452 935571.3271 1865805.125 1971114.704 3107331.255 1995372.962 2069084.173 2488815.58 3270139.583 3520439.836 3902777.827 3434985.304 3095220.745 3196272.706 3966279.79 4999805.613 3314398.175 3167120.431 1568511.747 3398154.117 2598188.652 2013714.08 1880635.517 3949078.391 3508111.394 3892684.26 2004488.58 3079266.2 4107895.87 6457660.18 3602581.124 2678690.563 5698984.36 3242324.815 3923571.448 3007652.512 4005940.436 3846092.814 3691189.267 2827317.718 2807237.719 935414.135 836002.1612 716167.4181 1649353.376 - - - - - 374.9443 74.4 4 374.9707_90.1 0 0 0 0 0 0 436746.1784 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 87661.45082 0 0 0 0 0 0 0 0 0 0 0 0 1630293.365 276326.7197 0 0 234306.5098 0 0 70817.07214 0 411194.5624 213959.8635 232689.5848 0 228893.1965 238660.9655 240300.6212 219700.5996 0 353005.2567 176628.7086 0 1437928.185 0 0 247377.6375 312553.0295 0 0 0 0 2393007.49 451509.2364 300789.0844 461506.4279 0 212761.2984 216705.0274 238216.4304 250691.5701 0 213334.4701 253906.2555 267945.8077 236870.3617 265261.6715 315824.1858 259578.2703 316794.5001 0 203240.3395 383310.4214 224619.5668 266775.1526 213204.7563 179082.1912 302866.0432 299892.013 523498.5243 355872.6539 314912.035 308674.3594 491875.2293 167528.3346 107147.3796 95756.51278 221950.8004 0 303341.399 154723.1339 899106.1546 321479.5601 378133.466 0 0 756450.0073 329297.9457 0 0 0 0 0 0 293363.052 111451.3377 54027.4943 0 143367.8251 0 168836.7205 1203596.498 0 0 0 352327.4961 383834.3419 176396.4042 137266.7413 378602.2498 122743.876 202767.6722 143909.9017 349015.8939 230816.3301 226061.7299 323278.5 617740.0619 1004740.715 1980548.385 241469.0979 181787.3068 153919.6687 68395.41117 47875.27038 116968.6224 1309363.018 47879.09015 984784.4854 0 0 114913.9345 0 0 0 329218.5439 0 0 0 0 0 0 163513.1896 49989.68558 180081.2596 0 0 0 715575.573 0 282962.5428 0 0 0 0 0 0 90570.20598 1405252.39 132401.874 198626.2331 154175.9405 889808.7328 208123.5652 475899.7174 299224.3368 C14389 111-Trichloro-2-(4-hydroxyphenyl)-2-(4-methoxyphenyl)ethane;Monohydroxymethoxychlor M+2Na-H Unique NA 374.9707 90.1 4 375.0643_78.4 2615368.96 7812456.14 5145307.416 4036671.548 3301206.844 3604272.813 1957773.691 2777176.75 1858091.866 3354883.881 4023603.794 3602196.199 3860887.357 2411060.283 2850959.325 2486911.528 2932006.974 2315426.112 2748698.132 2087101.846 3078590.96 4253470.659 2696981.118 3043102.232 2787987.494 2835531.293 2776995.328 2773704.879 3657460.164 2689396.762 4159983.826 2789867.567 2539672.231 2827573.588 3071123.708 1191114.038 1328787.47 3697823.195 1672365.091 3649237.501 3377740.728 3545882.908 3903853.586 3271248.408 2574010.416 2712797.874 5767173.086 5986021.136 8881477.214 6757095.742 5190500.459 5429099.995 2679377.554 3238852.917 2647055.363 1478097.049 2611721.416 2291139.594 2548043.442 3669910.827 2986153.085 2942046.572 3813207.566 2772273.245 3137657.364 3132391.447 2863230.572 3550981.535 4154654.148 3374778.164 3188048.902 3141303.882 2017332.112 857049.6835 2727215.776 3209775.862 3260769.672 3020756.777 2678310.899 2687474.546 2777092.213 2293449.227 1655735.571 5809073.358 3259044.876 7989385.723 3546823.878 2894835.584 2540709.593 3145640.24 3052483.036 2787581.255 2165972.825 2115806.347 4238186.888 4478100.724 6308325.886 5398554.105 4623983.675 5310351.515 609775.1675 1502368.367 2577312.178 2325379.219 5279688.715 2244541.351 4577775.444 2472933.831 1825835.635 0 5570754.677 2116854.892 3159542.916 2597766.267 3227742.255 2656308.865 2340570.696 3080798.668 4276156.853 3948315.913 474050.8161 505948.7888 3510980.69 3701718.903 6385806.765 3198406.882 2745986.716 3334395.638 5606060.185 5534735.471 3162717.312 3850687.018 4421958.291 2501482.168 3359803.545 2508758.112 2354006.683 4140517.42 3452813.277 3344138.07 1773607.476 1849900.677 3918669.43 3776535.299 5418944.119 5295044.833 4987583.267 4842630.919 1886577.852 869895.1518 2047845.224 1351353.916 2239278.69 1620271.503 2778157.261 3277170.702 4137672.186 3314532.772 4001482.557 4463857.912 3265581.487 4617715.51 1910179.488 3948622.274 4500931.631 3608280.318 2340555.585 828280.5476 730635.2639 3582305.727 4731686.417 5138404.96 1373904.48 2405298.55 4139661.404 4054745.582 3428001.166 3925814.79 4171661.759 2905948.537 3513179.391 3730143.41 3517612.099 3234077.798 4270411.473 1876296.631 1794368.839 4536677.256 4856471.024 5586384.34 2023760.811 C05071;C06686;C20470 Chlorsulfuron;Griseofulvin;1-O-Vanilloyl-beta-D-glucose M+NH4;M+Na;M+2Na-H Multiple NA;InChIKey=DDUHZTYCFQRHIY-RBHXEPJQSA-N;NA 375.0643 78.4 4;4;4 375.138_100 680954.6837 0 0 84125.81036 4139140.652 3723709.862 279308.0074 619554.0039 8297673.397 1618719.402 1561513.555 1503493.058 640738.5645 1391926.51 1686409.421 2935546.02 745154.8788 443277.0335 682669.4289 741283.1501 1624300.364 2642414.018 1449350.721 887626.6536 3490252.464 3195656.237 718320.2955 1009508.317 1465981.207 650295.0763 2992177.019 1043184.884 1079379.82 1191035.795 1541488.491 0 1388066.419 1339314.244 982271.4621 1133021.117 1265012.243 2083567.563 1765865.917 1635364.283 2038796.45 1763754.567 0 290494.2774 0 0 2767840.034 2670559.032 1873400.33 2054830.646 1009951.473 317319.3106 405178.9543 446065.3464 590169.2678 622102.0909 130341.8918 0 2263821.354 740395.6327 960037.9451 194282.7043 285671.1593 2854778.493 0 925666.6198 791937.6274 1353802.264 2001698.567 2010236.324 889716.0055 2453789.427 1133870.882 272500.2891 780186.1182 677829.8012 548960.6208 1046678.937 1596292.29 1151874.776 1359742.79 515949.0833 1454190.667 958055.6376 1712594.328 2917790.923 1441480.39 1782863.492 6517701.368 6609033.848 3349652.49 3754726.117 0 924477.3018 1073436.606 1104789.176 1368743.084 1356641.673 1219754.002 1006356.859 865534.8986 1318299.848 1147672.343 1253658.709 1387788.645 12009330.83 1893468.611 1147970.34 1425581.332 1209870.165 1097875.899 1219131.295 1192125.414 1478789.967 1339162.515 1263191.124 1338979.031 1350501.963 1356053.342 1196530.784 841586.0645 1339100.551 1276504.449 1267316.669 1293549.859 946927.7189 1395102.391 980473.8876 1052438.625 1208600.447 1522008.572 1353725.853 1372908.48 1406908.213 1692843.427 2969312.91 2060613.422 1981355.301 1028308.935 1085278.774 1009236.552 0 0 0 1189589.303 1107956.988 1682291.025 161380.6018 693240.7726 721766.5162 2926624.602 1676427.28 977668.985 214492.3512 321374.199 285867.3671 2167955.809 2293266.25 983710.2615 374793.671 0 1303974.85 3979124.901 965022.027 1082961.179 1936889.371 2338073.926 1253413.648 512861.2882 872228.1078 2303413.701 4177748.05 1867280.431 990802.6773 4317475.224 2253143.208 3313209.343 1385468.098 1954480.603 3856773.332 3880995.396 2624525.267 2255614.606 0 0 0 0 C03292;C11173;C11656;C11670;C17055;C17634;C17635;C17636;C17637;C17751 Mercaptoacetyl-Phe-Leu;SN-38;8-Epiiridodial glucoside;Iridodial glucoside;Picrocrocin;Schizonepetoside A;Schizonepetoside B;Schizonepetoside C;Schizonepetoside D;cyclo-Dopa 5-O-glucoside M+Na;M+H-H2O;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+NH4 Multiple NA;InChIKey=FJHBVJOVLFPMQE-ANBDAQEENA-N;NA;NA;NA;NA;NA;NA;NA;NA 375.138 100 4;4;4;4;4;4;4;4;4;4 375.1904_49.8 0 0 0 0 0 0 0 1419930.227 14584020.59 0 0 0 0 0 0 0 885474.0745 320710.5118 0 3126305.64 0 0 0 0 0 0 3717485.431 0 0 3465211.834 0 1786702.525 3896966.459 14292100.69 2752664.232 9476914.536 9379721.023 719859.7404 0 11124814.95 2313081.186 0 0 2030570.779 0 0 0 0 0 0 0 0 0 0 419818.9361 0 0 0 4643803.281 0 0 4901767.296 1354649.914 1975726.596 0 638002.191 6020123.985 12585197.81 0 1393523.03 634594.1519 6111942.626 0 0 2523812.379 5647377.02 0 0 0 0 3011126.993 923570.6595 0 0 9008353.71 4934715.092 1846947.225 781639.1889 3168095.207 681135.5064 4612971.111 0 0 0 0 0 0 0 0 0 0 0 1746289.982 5992296.423 1894125.075 2055418.134 5449693.441 0 1741280.342 31643405.03 0 0 0 0 0 0 1744424.556 1561021.567 1299059.944 3127847.481 2538408.352 0 1814485.754 3894045.497 0 0 0 3105692.964 6660716.879 0 2325534.533 2398428.486 0 3414788.715 5231729.764 1297992.457 0 2428190.373 0 1644519.129 0 0 0 0 0 0 0 0 0 0 0 2937084.365 0 4723701.545 0 944647.7379 998500.0103 0 0 0 5228411.52 0 0 842748.4589 0 0 0 0 0 2655051.15 0 0 3027473.25 0 0 957214.6123 1649496.225 0 0 0 0 0 0 18182178.77 5635025.41 0 0 0 0 0 0 C10391;C11740;C12184;C16712 Seneciphylline;SB 206553;Narcissidine;Deacetylcolchicine;Trimethylcolchicinic acid methyl ether M+ACN+H;M+2ACN+H;M+ACN+H;M+NH4 Multiple NA;NA;NA;NA 375.1904 49.8 4;4;4;4 375.2147_27.7 0 30026760.92 12507469.21 12931952.69 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1111817.956 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12860814.82 12685321.02 25457349.32 27098249.27 12490013.67 13395864.93 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13621899.05 13609535.51 31918440.85 27023458.18 13650575.63 12553063.25 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11699321.05 13926492.11 28231450.08 27742428.36 12796186.13 12213515.73 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11601163.9 10993013.68 28219643.13 0 C14833;C14835;C14837 91213-TriHOME;9(S)12(S)13(S)-Trihydroxy-10(E)-octadecenoic acid;(10E)-(9S12S13S)-91213-Trihydroxyoctadec-10-enoic acid;91013-TriHOME;91013-Trihydroxyoctadec-11-enoic acid;(11E)-91013-Trihydroxyoctadec-11-enoic acid;910-Dihydroxy-1213-epoxyoctadecanoate;910-Dihydroxy-1213-epoxyoctadecanoic acid M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=MDIUMSLCYIJBQC-MVFSOIOZSA-N;InChIKey=NTVFQBIHLSPEGQ-SYMVGPSASA-N;NA 375.2147 27.7 2;2;2 375.2345_89.3 0 0 0 0 1925199.897 372182.7911 0 1122318.287 1022234.444 0 0 3289722.12 0 0 0 0 0 0 0 0 0 0 0 2235207.909 0 0 2784151.812 2822194.604 0 0 0 0 403930.0451 900860.699 1884944.046 4881120.836 0 198242.6416 0 3103993.452 2130144.354 0 0 2040541.532 850941.2871 0 0 0 0 0 0 0 0 0 3731337.755 0 0 4086908.566 0 0 0 3562037.676 3358843.094 2562966.443 4439244.877 3280862.825 3554886.303 3228997.509 4083542.683 2941287.145 2143128.526 4422205.246 0 2239142.014 3658263.842 3832877.565 2647296.646 0 0 2223430.179 0 0 0 2203151.121 3398536.541 0 0 1987609.765 3551107.382 0 2098574.707 3271959.944 0 603953.2967 0 0 0 0 0 0 1750524.436 0 2398837.479 3943588.293 4193643.103 0 2422549.014 2219059.81 0 0 0 0 1684195.261 2211940.654 2845320.081 1608981.38 0 1596651.002 3037660.687 4205458.529 2827405.912 2308726.369 2212282.374 2595789.715 660432.9703 0 2086437.848 2527846.074 2834700.674 0 3546094.183 3346294.285 4003046.691 4390585.848 4413437.547 0 0 1482922.488 1814911.663 1825857.761 0 0 0 0 0 0 0 0 239525.0994 0 0 151843.9753 344661.3671 434745.5232 348998.9331 0 590211.8138 0 267986.8486 0 503690.4633 371016.3323 24718759.87 17196119.95 33148189.99 271628.5869 642380.1403 228658.333 0 557729.2308 0 467976.1005 384464.5714 202764.4003 504656.7744 401682.0975 0 428471.1471 0 0 305365.08 302709.5909 216876.8758 415874.8713 384031.0333 0 0 0 283845.6761 0 0 C07939;C17933 Amantadine hydrochloride;Thioperamide 2M+H;M+2ACN+H Multiple NA;NA 375.2345 89.3 4;4 375.3101_26.6 13926497.32 4422928.875 0 6928472.955 3059466.935 3005213.565 9844725.157 10577992.04 9000196.854 9400255.296 7825363.035 8247494.844 8485867.177 7650175.539 10126145.73 10088859.76 10595087.97 9834679.285 9949483.386 9941229.216 7156987.749 6917511.509 11677909.71 8335725.645 2700169.385 2896300.573 10251917.32 6239418.978 8732489.545 3693907.738 10399880.31 13124990.53 11607156.58 9957623.985 9116370.182 2499302.849 9896430.952 6590024.613 11569513.36 10849246.49 7939746.251 6875596.446 7128894.747 5477877.123 2901093.184 2703519.599 6800254.953 0 3807988.733 4977975.465 10674586.58 0 4165236.533 4158585.718 5232190.246 9902973.004 8067161.913 7284982.831 6909931.843 6800421.52 6833911.692 6192812.161 6166790.376 11345257.13 7418726.859 9090777.634 8970912.89 12214188.67 8379464.432 9140297.755 7435806.333 7433552.117 4179241.989 4032445.808 8377809.853 9500230.358 6779982.227 11227341.37 7911459.426 6340359.004 10654007.26 9958578.396 6733503.307 7294966.064 7915800.267 8933412.921 9211274.196 8370287.938 6822517.623 8226330.637 9985804.553 10662232.36 4124838.741 3729550.144 20151651.87 5622635.861 5488635.347 6978937.054 5918306.195 0 4651690.132 4412031.757 8789971.822 7444907.209 10038534.3 9782737.928 6908592.889 7172489.814 6227070.798 8969076.878 6905685.006 6663007.281 6947903.714 7268755.744 7561558.987 7399542.645 8089709.354 6111699.126 7021729.612 8982574.161 4503242.14 4312948.179 7635598.973 8417157.127 7928800.314 7099111.849 8214359.948 8128469.035 9889483.855 9257636.399 9036817.778 8151924.658 7367251.906 7495418.145 8512933.544 8167589.952 8954721.474 9126009.954 8635427.922 9215223.362 4104595.325 3963398.315 22009029.17 0 6321576.547 5054174.725 0 13757811.68 3792674.894 3533510.768 9342913.716 9514426.837 7607130.523 10924375.02 8601176.622 10117002.31 3958826.699 3224496.958 6482944.008 10407290.12 6452853.698 5979779.315 8964940.532 9159424.732 5008487.262 9115073.832 8093119.517 3521314.577 3082980.932 8291180.751 8215490.545 5775033.856 8515122.054 6899295.225 8005933.649 11116901.69 7734028.632 7375360.985 15562863.09 7231164.772 7212686.878 6740556.892 8003973.295 13120851.86 11371703.04 3144858.737 3341074.96 8675850.636 16635968.57 4217982.821 10532489.16 C11307 Cetylpyridinium chloride M+NH4 Unique NA 375.3101 26.6 4 375.4523_290.7 0 0 1559800.298 2306925.989 741258.8358 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4714483.846 5536742.001 1357805.613 201281.1933 3485317.874 4347887.544 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2500815.638 2981975.559 227331.0537 0 3618264.5 4227185.642 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2830459.468 3129087.065 145328.0155 526651.4633 4310907.367 4842110.561 335059.9839 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3767557.689 4350022.928 830949.0694 0 - - - - - 375.4523 290.7 4 375.6982_287.9 0 387599.6985 1337750.852 1386870.367 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2050770.546 1886112.54 789420.184 578907.8753 1233073.805 1181372.427 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1393861.917 1552157.317 536023.3222 414193.0158 1457052.715 1385681.368 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1540213.101 1440205.936 282042.9142 552451.9401 963415.4975 951084.5083 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1596768.979 1745858.891 616365.9623 0 - - - - - 375.6982 287.9 4 375.8089_60.5 0 4852375.259 1057207.978 1134675.484 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1040126.627 3934594.402 5396746.432 2467893.097 1595610.624 1092085.741 0 0 0 0 1344999.887 0 0 0 0 0 0 0 853320.7283 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1055205.998 1505431.322 6481043.98 4396698.219 1157164.465 1316790.819 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2565995.022 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1743107.694 1202891.912 6371026.64 4100302.481 969641.5708 1155380.624 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3000478.931 1185266.618 5133775.67 0 - - - - - 375.8089 60.5 4 375.8323_51.6 1630437.894 3299627.83 1425126.817 1437914.735 0 0 0 0 0 0 0 473032.8277 921778.3315 0 0 0 0 0 0 0 0 0 417410.525 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1337867.205 0 1274639.259 0 1392279.634 1479448.924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1152690.32 2394404.174 1543251.849 1347485.561 1403586.445 1567361.96 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 717100.8519 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1220774.625 1085943.864 1127611.22 833012.3133 1757296.547 1785943.335 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1298928.975 1518411.546 1027501.86 2207525.746 - - - - - 375.8323 51.6 4 375.8722_158.4 1238965.809 0 2560974.047 2639323.336 0 0 908457.58 843161.0211 0 474021.2252 734375.9478 0 0 0 902461.953 0 0 803524.6778 0 1307173.803 0 0 857800.8406 658715.0907 0 689147.3308 658412.8604 1015021.109 0 0 949357.7726 855747.2437 0 0 881119.4039 845427.3689 677799.6451 0 780376.0873 0 0 0 0 0 0 0 2771374.196 1938881.134 2684970.241 2478284.78 1810242.715 2755345.152 1431187.912 1460409.22 926848.6346 2016993.983 1065068.388 1674875.71 1385677.478 573779.6844 1787320.236 902493.0706 0 0 1966024.472 1369499.516 1151481.288 1622561.563 473270.6509 1160377.842 1542482.253 279009.663 0 1777357.817 1350558.632 922749.6807 1453009.076 908926.8106 703196.4954 541379.0199 1493319.242 654118.1479 1183285.177 507230.3633 802620.5623 0 0 470881.8315 1055221.606 396838.7555 980903.89 964566.926 692582.2354 958594.3613 2621984.26 2585315.659 2263702.652 3044533.044 2927188.202 2703765.979 1507650.002 1901357.565 620800.4696 1141288.397 0 1272244.008 874550.1119 580072.5533 906644.0729 557581.5312 0 748485.5097 829496.4735 0 1267458.66 1824349.693 906608.0025 842574.1997 0 479529.9844 771223.5597 0 864257.4621 1201165.171 1999228.734 942023.3601 0 869566.9239 546318.2583 1881268.872 1021831.975 562287.0861 612851.8529 592125.0041 1094352.537 1285579.146 1190579.221 0 0 1135781.459 1207092.385 607006.0709 2654517.784 1726739.397 960366.4619 2698715.714 3153491.831 2584814.379 1463906.559 1490495.719 586339.1486 1246510.008 1200877.959 590183.7212 0 1156717.668 0 0 949201.9182 742514.4028 369476.5993 0 0 0 0 0 0 1689300.499 1442199.583 0 611956.6083 798470.6752 1453133.783 320363.4768 0 0 600046.7609 1153977.804 1184344.047 955330.1062 0 891553.4576 0 823902.6355 0 1067709.951 0 2652595.051 2573801.638 2174343.005 836544.8106 - - - - - 375.8722 158.4 4 375.9094_53 0 4540857.709 3505839.983 0 5333058.865 1328035.669 0 0 0 0 475630.8728 0 4112918.713 0 0 1691529.433 1908489.514 0 0 0 2332676.854 1434419.249 2252692.797 2327898.787 1627007.3 1304230.628 0 1753056.863 2392556.259 0 2080935.377 0 2252356.814 977687.1954 1928340.118 169216.3521 3912575.288 1710560.831 0 0 0 770784.7807 1605793.386 2815327.039 1786911.33 2064487.781 1934446.858 0 3832593.824 1722746.606 2046682.93 1296353.62 3347102.81 5026207.079 0 0 0 0 0 2022252.726 0 1191589.282 0 0 2455967.958 0 0 981105.9711 1067193.878 395401.4088 3190113.718 0 4222066.893 3140447.369 447650.5051 1316739.306 4092789.181 0 1138002.156 2706827.276 714358.4598 1284792.725 1134565.593 197029.1354 2277371.792 1290197.384 0 729416.7739 1487385.188 4484478.79 2038916.839 5300461.433 2612900.048 2883244.985 2119963.399 2113274.872 2751161.791 0 1036853.57 2858476.08 2278410.923 3580262.693 3042744.069 1783573.111 1401564.932 807516.3133 682563.0499 2027462.003 5424440.095 1114575.222 0 1976699.029 939509.3466 5601095.895 612423.4891 0 608033.5928 3174827.586 805059.947 3138121.579 1697473.343 3407902.254 2210386.245 5068032.57 0 1067966.385 921534.7722 1180064.048 829734.5441 0 977050.7347 544430.2584 3628609.431 2950519.591 3993248.638 728532.9076 1298531.439 1819654.223 2049277.399 2803324.367 2562161.362 2804989.726 3877774.34 1642554.301 0 2006609.156 654953.1802 0 1072374.947 1102773.054 1886394.829 4080102.025 2122834.812 1047663.488 1834402.704 2506453.595 1122842.35 3703229.53 1401648.437 1062993.438 897223.3159 2951712.622 1920330.834 6807398.987 0 3323834.863 2745954.639 2069940.009 2483424.245 1460163.731 4884184.227 3230494.343 1837956.753 1464089.787 4187194.649 4067384.062 1373761.595 4727779.181 4552094.329 1719854.625 1259265.365 1159415.701 1192030.271 2204009.572 1051105.764 1509204.159 2198422.656 0 754096.0861 0 782119.0664 - - - - - 375.9094 53 4 375.9357_49.4 0 6084385.628 2276236.484 1196463.591 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6987428.115 0 0 0 850259.3646 159079.0929 141214.2919 0 0 0 0 0 2631295.421 2596647.91 5355033.973 7240052.536 6012266.472 7223333.391 0 0 0 0 894356.5462 1208208.796 1449671.284 0 1239864.584 949587.1499 1243969.276 0 1506415.442 1352255.562 1194416.635 1210144.853 1426053.814 1020639.811 863480.4341 0 1928986.358 1267653.197 858551.6157 983622.1507 954507.2129 1266691.454 1229960.252 1570126.622 1560806.43 2272407.926 1198476.877 2812641.67 1069068.174 3823637.174 1883046.762 1099722.259 1135247.018 1443438.815 1209414.79 0 2717042.348 2326467.108 8990744.139 8473796.285 10337410.02 9795377.122 6875093.049 7854260.345 995573.7613 1137405.656 0 0 0 1182823.203 1454557.877 0 1769707.545 0 0 1409307.559 2452472.587 1008974.364 1717796.473 1693168.923 1092898.506 1019527.229 1134116.925 1213896.175 1189465.878 980285.2134 0 0 0 2373314.15 1353070.483 825453.6786 0 0 1388799.72 1085464.56 0 1581195.169 0 1220932.064 979738.9747 1466365.283 1768422.012 1320068.888 2334453.081 1955170.735 5141282.55 8222468.122 8118446.143 10338075.53 7504363.362 6281126.757 1181509.36 1180320.551 894091.5526 772006.5823 954494.2953 1421305.055 1017126.67 1213654.767 1594999.301 0 0 0 1583115.282 1415593.146 0 0 0 0 0 1288077.873 1321670.627 1419703.921 0 1125355.076 0 842986.8741 1081912.508 0 1157466.244 1069710.902 0 1063902.079 1399191.83 1158387.81 3002442.85 859747.4154 2165183.852 1825556.707 1740537.046 7425508.268 7146358.002 7252271.612 3631285.813 C18908 Chloraniformethan M+ACN+H Unique NA 375.9357 49.4 4 375.9487_288.4 0 330447.558 1222246.497 1361890.21 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1852400.994 1822513.635 866823.9292 316360.7824 918762.8187 926210.013 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1422035.835 1443432.575 427090.4113 267833.307 1170277.503 1194078.272 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1456677.991 1550768.578 607150.3964 0 772844.713 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1291845.925 1294256.265 0 0 C13478 Luliconazole M+Na Unique NA 375.9487 288.4 4 376.0226_78.9 3637607.72 2689804.978 2055922.025 2417881.522 3495555.946 2912267.332 1213306.485 1687320.821 470316.5471 2473491.546 2725445.845 1450522.47 947809.8151 1865143.658 2312211.826 2575221.834 1179570.942 1017294.643 1698769.275 1511554.564 1732921.974 3951393.961 1269820.945 1330091.724 2869558.508 2954577.189 1394088.425 1825016.271 2527062.46 1255543.346 880302.8287 1198014.117 1083278.758 922974.5562 1524125.725 0 2819828.636 2114416.48 934674.7875 2256165.02 1494853.009 2785736.009 2563908.124 2313714.353 1867428.084 1589725.713 2270525.668 2420747.764 3703453.98 3903791.279 2465786.48 2478834.691 0 1440470.162 1265958.777 2182407.482 1334967.986 812497.276 1668782.179 1692520.992 1637088.37 1618478.306 2991770.942 2120552.464 1657723.875 1462703.156 1289662.571 1548657.478 2028402.34 1880838.649 1299846.943 2208619.003 1444690.476 1644077.25 1680613.476 1003714.563 1168756.121 1519754.381 2128280.865 1564377.438 2362089.331 1642584.82 3705944.829 3361584.23 1894556.342 1838985.188 2565553.768 1348041.946 2210336.225 2595161.367 1800376.656 1462893.701 3310621.175 3141005.25 2607484.476 2705996.742 4071501.239 3260036.318 2576093.919 2411888.849 1064919.655 1008524.656 1231984.552 140857.5276 1012587.949 2473514.755 1690891.839 2565038.158 3628156.624 0 2462392.474 747705.8613 2984220.655 2651032.972 1419318.739 1584631.98 1612965.584 1700217.646 1474701.807 1557258.886 985347.4201 917695.2159 1320357.995 2148795.686 1146896.466 2171550.694 1851522.362 790535.7927 2065997.536 3515975.198 2038865.041 1966457.467 2791516.393 1469184.069 2766102.529 1937725.224 1880335.277 1988101.946 2780824.832 1609689.191 2538391.106 2742441.737 2391165.723 2517878.859 3666845.893 2803288.336 2537917.161 2560511.254 1242233.358 1284415.187 761472.7323 1250389.939 878324.855 1066536.747 1704885.197 1598013.101 2432952.29 1030819.662 1034706.011 1542566.043 2595258.315 3907579.768 2088796.893 1149925.379 2126901.057 1348641.855 1907121.332 1264930.924 1329891.284 2142374.24 1718471.788 1629552.174 834506.5203 1845805.362 1641687.011 4005260.861 2136319.951 985487.6769 4578872.153 2256726.12 1655262.348 2345743.894 1173944.029 1873939.19 2421443.607 2446009.322 2228013.654 2547988.469 2505475.588 3112028.314 4103878.217 C00206;C11094 dADP;2-Deoxyadenosine 5-diphosphate;Carfentrazone-ethyl M+H-2H2O;M+H-2H2O Multiple InChIKey=DAEAPNUQQAICNR-GFCOJPQKSA-N;NA 376.0226 78.9 4;4 376.0581_87 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1212618.432 0 2481317.568 0 1123510.795 0 1586956.061 0 0 1235368.48 506349.2621 675776.3401 310806.5292 1817889.685 600740.2036 1360271.194 645975.7685 1662201.86 1727927.617 113941.1351 112283.7484 861658.0029 414017.1399 0 1151019.465 1269032.126 674346.77 718624.7882 1392215.158 1341741.341 906519.6171 724413.672 1498554.426 2288275.981 1521261.846 1889169.039 1584210.68 155922.494 813655.3613 630955.8279 302376.5242 536613.9596 977108.2928 400622.4939 1010445.366 405699.5296 175252.0049 382630.4639 1046237.159 465451.5328 432396.757 529989.3728 97407.00577 758742.0938 828748.8802 2018376.966 1237149.776 755994.3959 1069691.268 646154.6362 1123860.389 1695105.368 608933.0441 303016.9077 815861.8614 610325.713 218889.1309 52279.29683 48407.24007 353876.2779 488771.2099 154060.7529 200669.1075 152481.9653 295289.6916 968051.5097 703317.2557 655051.9884 1341338.796 932846.1397 251119.1357 1805442.682 137612.7472 971765.2922 981896.3182 1665393.306 1749487.481 198013.0339 647050.6515 714988.464 925542.6235 1588554.711 847916.1896 389986.2054 669029.6279 879892.9949 1110382.435 678369.8879 1183136.199 632107.3333 1272056.388 3230374.812 1513259.591 1277412.995 645664.524 462824.1324 143416.8817 1772545.939 525024.5919 1283503.101 232953.8395 955077.605 472710.3539 393717.1865 1701030.103 67772.30265 71220.23994 225260.9782 329848.9394 102514.3172 86385.09176 280732.0778 382001.6953 1911675.445 315789.6595 649333.1564 599905.1089 369862.745 902679.3744 235973.94 807876.7942 392383.4285 1106440.988 1116148.678 1506967.737 1249176.998 145506.7544 116841.7876 152218.8458 692191.2091 237383.5313 254109.2928 243599.9232 1832195.59 1213165.421 899699.3932 1432687.233 1566276.227 2767109.938 1776882.774 1135113.667 1181009.542 1418559.7 2196369.885 1428853.129 1080867.443 967450.7775 1549718.976 603209.7723 284968.7566 100489.8734 685841.7822 92122.55816 0 C11031 Haloxyfop methyl;Haloxyfop methyl ester M+H Unique NA 376.0581 87 3 376.0686_77.4 0 821309.7789 410042.4419 0 0 0 0 0 1424469.953 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 618219.7134 478831.462 1166192.586 616766.279 343358.1642 497346.2008 0 0 2440970.575 0 0 0 2044730.514 0 0 0 0 0 317495.0162 1098731.654 0 2458329.487 1023371.463 0 2205939.238 1574488.097 242664.8463 0 0 0 0 468723.7787 2165408.14 2117830.768 71157.85763 0 0 2711863.594 0 7371654.021 0 0 0 0 0 0 602229.1388 0 333804.545 345986.3058 477611.3996 486093.3339 400090.9314 839784.8122 0 1498088.98 0 0 0 0 0 0 0 1676234.809 0 0 0 1915992.071 0 0 0 3053636.347 0 0 0 0 2304916.43 0 0 4937647.948 0 1442782.39 0 1229287.689 1167539.79 0 0 0 2646585.907 225114.2058 0 1355397.272 318918.7231 199316.7499 0 0 375467.2653 369725.7623 452556.4838 311157.9207 734812.0468 239298.5992 0 0 0 0 0 0 719104.734 0 0 0 0 0 4281468.662 0 0 0 0 0 0 0 0 0 0 0 0 0 1244273.267 1445137.128 2510352.552 0 2158519.293 0 0 0 0 0 1798044.349 353189.1142 0 302750.4369 221305.8439 392998.7718 0 C04606;C11741;C15664;C16855;C18592;C18615 5-(34-Diacetoxybut-1-ynyl)-22-bithiophene;SB 221284;B 823-08;Gonyautoxin 1;Pentoxazone;Triflumuron;Trifluron M+ACN+H;M+Na;M+Na;M+H-2H2O;M+Na;M+NH4 Multiple NA;NA;NA;InChIKey=CETRDCWBMBILAL-UHFFFAOYNA-N;NA;NA 376.0686 77.4 4;4;4;4;4;4 376.1277_90.7 0 0 0 0 0 0 0 0 1559907.264 0 338079.329 169169.3958 0 0 621378.5704 296626.2952 0 119759.4419 0 0 208043.0913 0 0 298762.0622 0 0 0 0 117850.5012 0 1121385.192 0 310527.5028 367575.38 0 1421529.342 751591.2285 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1136410.147 0 0 0 0 0 0 0 0 0 0 0 761878.5131 0 0 706793.4696 796202.9351 0 0 0 0 868621.8582 610750.5738 0 0 706402.41 0 0 2090611.316 0 0 947967.1747 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 920412.9887 0 0 0 0 0 74164.22502 0 0 0 0 0 0 0 0 0 0 0 852506.3343 0 0 0 0 0 0 1189144.691 0 388344.8134 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 446219.2113 0 0 0 0 0 0 736794.3945 0 0 0 0 0 0 0 0 0 0 0 481014.3151 0 0 0 0 0 0 0 0 0 0 0 0 0 C01134;C04778;C10727;C11734;C11797;C17371;C17402;C18465 Pantetheine 4-phosphate;4-Phosphopantetheine;Phosphopantetheine;D-Pantetheine 4-phosphate;N1-(5-Phospho-alpha-D-ribosyl)-56-dimethylbenzimidazole;alpha-Ribazole 5-phosphate;Melochinone;Altanserin;Tifluadom;PS-6;Antibiotic PS 6;Penicillin F;2-Pentenylpenicillin;Flurprimidol M+NH4;M+NH4;M+2Na-H;M+H-2H2O;M+H-H2O;M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple InChIKey=JDMUPRLRUUMCTL-UHFFFAOYSA-N;InChIKey=ZMRGXEJKZPRBPJ-SYQHCUMBSA-N;NA;NA;NA;NA;NA;NA 376.1277 90.7 4;4;4;4;4;4;4;4 376.1365_97.5 0 0 0 0 67114.51189 106301.7215 0 0 0 0 0 0 288437.6814 0 0 0 0 0 14633.88531 0 0 0 150697.1165 0 0 142948.7853 0 0 42905.22115 61740.70579 970062.58 0 0 0 61809.36857 418810.7672 0 0 127439.1071 0 0 0 0 278507.609 244548.5801 127891.8288 0 635317.5441 97677.75112 321691.1251 0 0 0 0 0 84526.16305 100597.7242 80230.01797 0 204618.4445 79531.85429 102295.9688 0 0 0 76812.03189 0 0 0 118614.9032 0 0 0 0 0 0 81470.41356 0 0 0 95463.20514 0 0 0 115411.35 0 78801.60588 85572.76688 98424.62554 103903.1998 85840.67436 88784.769 116185.4476 0 186972.6996 0 207436.3392 319104.0871 264801.2019 469489.5402 0 0 0 0 631235.1082 0 0 0 0 0 0 0 0 0 0 0 0 0 440003.9183 0 0 0 0 0 0 0 0 0 661600.7068 0 0 0 24434.24559 0 0 0 0 0 30364.48344 0 89649.02456 0 169942.5515 486902.0102 312389.4625 354977.6203 124707.5916 382711.5726 0 0 0 0 0 0 0 0 205272.2555 0 0 0 43899.78814 0 0 0 0 0 0 632806.188 0 110360.6984 0 0 0 0 0 436998.3555 0 0 0 0 130406.0193 0 0 0 0 0 239856.713 356726.8974 245552.098 449464.029 0 C05855;C06080;C09141;C12076;C15109;C17669;C19019;C19289 4-Hydroxycinnamyl alcohol 4-D-glucoside;p-Coumaryl alcohol 4-O-glucoside;Nivalenol;Byakangelicin;Deoxyanisatin;Gardenin B;5-Hydroxy-2-(4-methoxyphenyl)-678-trimethoxy-4H-1-benzopyran-4-one;5-Hydroxy-4678-tetramethoxyflavone;Demethyltangeretin;Chryso-obtusin;Aramite;Panfuran S;Dihydroxymethylfuratrizine M+ACN+Na;M+ACN+Na;M+ACN+H;M+ACN+Na;M+NH4;M+NH4;M+ACN+H;M+2ACN+H Multiple NA;InChIKey=UKOTXHQERFPCBU-YQPARWETSA-N;InChIKey=PKRPFNXROFUNDE-UHFFFAOYNA-N;NA;NA;InChIKey=ZMDXTRSTKHTSCE-UHFFFAOYSA-N;NA;NA 376.1365 97.5 4;4;4;4;4;4;4;4 376.1422_103.8 12935018.55 7739649.213 8561143.953 8941666.013 40567776.31 40835517.43 11593955.02 14702774.33 19121580.26 24772040.82 24610769.91 16599241.47 15404009.98 25139475.64 15013416.66 24485839.41 17729146.92 14309664.76 17638265.32 17190816.04 24690716.3 33297343.82 23040355.48 20620917.37 39203337.71 39848160.38 15735258.33 20794404.86 24021125.56 19013648.14 19217396.55 20962053.72 20689210.78 20104477.65 22840473.38 19710808.24 22343271.82 23781749.05 16886351.85 21913285.88 21382703.75 30127811.25 28633973.7 25585996.67 37733652.88 37900362.18 9118771.212 9350005.839 7307494.91 9899122.087 31908794.97 32599620.62 24570431.28 24941287.94 18485417.97 13651072.13 16112236.55 14563025.21 16583248.84 16606594.11 12504300.75 17543838.8 30543310.87 14887789.38 17891257.98 12797820.7 12232878.03 21115957.91 13286018.25 15346910.96 16678756.27 20597864.05 23575697.52 23137788.8 18218695 26025930.52 18475516.7 13958330.87 15976420.09 16315465.91 14611981.44 18374480.73 22294772.91 19037200.56 20696996.36 13785833.47 16658104.4 16819294.23 21460650.67 29169448.58 19317355.45 22915870.83 51448390.83 50938236.19 32208035.96 33276853.26 9461478.362 3158573.137 15667273.84 14326425.09 22854603.39 22278662.95 18782113.49 11427333.5 13079195.45 22669884.72 16767252.78 23413690.05 27617754.57 22729629.64 17971972.27 16954559.76 27627083.77 24002945.61 14797110.79 18233571.5 15728646.83 27916860.79 22794496.67 22417442.47 20566375.24 21125329.33 23977501.1 18696192.41 10381790.28 18848844.62 19128295.03 26587069.67 23047723.84 10118346.77 25024814.88 15148612.06 13646048.91 16370383.56 29914877.64 23078411.27 21973665.82 27042484.45 35885371.32 35032858.72 46296040.87 43568576.45 12250681.43 12066472.62 3979067.601 6520938.753 6991745.995 6056900.912 18859771.43 18884661.33 24831550.54 11372073.14 16178099.33 15825919.68 28273210.11 22481328.83 22768695.96 20092496.11 14432103.44 13583225.2 30499300 31460029.94 23717134.78 21350899.37 20364186.93 21377084.9 20802497 18046060.81 17963015.4 25167217.51 21418514.46 25296988.91 16637174.87 19612660.34 29923950.9 33574691.19 27473896.39 19043073.19 32773749.43 28257597.98 24929046.29 23551015 27636343.02 37770392.46 31172756.72 27901856.57 28933270.87 6442271.755 5903568.219 6727573.546 24623695.53 C07503 Tiagabine M+H Unique InChIKey=PBJUNZJWGZTSKL-MRXNPFEDSA-N 376.1422 103.8 2 376.233_13.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244031.9451 0 0 0 722661.5812 0 243968.1475 0 0 0 0 0 0 0 0 0 0 254012.4168 0 0 0 0 0 0 0 234869.9824 0 222991.4202 0 5048731.866 3448900.033 0 0 0 0 115307.4121 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291849.2785 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 56980.18269 0 195875.074 0 0 0 0 0 0 356663.3925 209390.4555 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183613.9396 196969.6825 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3874721.177 0 C08954;C09191 alpha-Hederin;Fruticosonine M+2H;M+ACN+Na Multiple NA;NA 376.233 13.5 4;4 376.2484_18.6 0 3345978.186 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 575554.9811 569972.3517 727193.7243 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229780.2002 262018.8582 0 0 0 1106752.966 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1941659.204 0 4151108.788 2164807.893 0 0 456351.0201 327204.552 0 0 0 0 455252.8066 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389362.961 3213794.978 0 C08689 Icaceine M+H Unique NA 376.2484 18.6 3 376.2591_27.6 266832104.7 191451727.2 0 0 30108716.83 19868287.7 302419132.3 283463989.3 304528923.9 227321169.6 244100006.1 286911320.2 137541258.2 230975906.5 284768361.9 335207918.8 157143736.1 488314575.7 237224572.9 346918477.9 194912275.8 322645043.4 348137715.1 358156657.5 19359970.02 22945182.63 233587252.6 216902719.3 353463702.6 156238935.5 205698033.5 216000921.8 246556063.4 221065805.2 335352079.2 98002544.58 423714506 210170368.6 277150310.8 195680448.9 221538349.7 290566641.9 700117856 224244671.2 60772878.89 62628491.19 0 0 263186409.9 55752605.56 29065677.55 26741111.59 55442326.88 57827087.19 171673518.8 271156945.9 229087718.5 220254997.5 255795684.2 296504407.9 197846019.9 250898582.3 147001258.3 239078473.9 360645734.3 164008982.3 226291611.1 176157962.6 202028774.2 203328956.2 511747239.3 242876812.3 57144180.9 55973820.33 551606464.2 149104417.6 148323956.1 560523961.7 177092723.4 578949956.4 187541787.6 283844660.2 509047618.4 259744318.5 157507132.9 321044428.2 225348237.5 396736873.8 256706284.8 412710804.4 311378294.2 349536843.6 118322572.5 112992768.2 28631644.38 28325688.32 58808958.9 46967944.04 14308764.72 10345009.81 7919793.617 6558025.549 244167047.8 277195050.9 314716946.3 292461863.5 226581891.2 342697164.6 409792716.9 263750759.9 233524257.9 270623722.1 341278491.5 352718747.7 155198802.5 242009007.6 262840433.6 243728519.5 237681072 302745326 9798126.196 10455813.44 291597754 267226668.6 245329217.2 284491294.7 325090972.2 202434957.1 197664409.8 250408402.4 309869218.3 301957271.1 282017842 250434069.3 398113846.6 283363149.4 828597403.9 212100881.2 331262948.8 259639692.8 118100573.5 112055757.7 8119890.559 7288225.843 59830372.4 105184797.5 86497691.15 86380601.68 197233040.3 202141900.9 185071926.2 260778597.4 182638942.5 239190125.6 227664460 248150516.4 171885397.3 119113314.4 156813462.1 211492521.6 190697109.3 185808171.2 518311825.1 556734809.9 959502896.7 180374370.9 225791457.9 207807518.3 202815046.8 186194480.8 209216078.1 151117671.5 177292544.1 325705350.2 144187237.5 296516951.2 172655094.7 168316435.6 232978658.8 347453615 172438802.2 281436890.6 361395522.2 262785766 181791617.1 141831364.6 142521004.1 86599842.98 87054722.2 113395710.1 152694298.6 C17975 Fortimicin AP M+ACN+H Unique NA 376.2591 27.6 4 376.3361_27 0 0 101705.8626 0 0 0 603060.0508 1006006.485 538722.7052 1243673.209 0 386985.4153 0 620264.131 0 0 0 0 0 0 0 0 0 542124.0909 0 0 0 0 0 0 0 0 0 0 0 0 0 0 537714.6374 0 0 0 0 432774.9361 0 0 0 0 0 0 0 0 308097.8709 328833.9175 0 0 0 0 417712.3862 0 0 459103.0981 0 0 546987.3772 680396.7467 443239.9048 0 0 494459.7617 687002.9072 509801.6258 358049.4386 0 645504.5868 0 0 0 0 0 0 650470.778 0 0 0 0 0 0 0 0 1054302.422 0 0 0 0 0 604083.7908 0 0 0 0 0 0 0 0 0 0 0 374863.8381 0 0 0 0 415432.4693 548625.0107 0 0 715627.1969 640562.3311 688173.4122 0 0 0 0 0 0 379662.1201 0 0 354613.0346 679004.4955 0 0 262827.091 0 0 0 0 732270.7882 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430378.1619 695455.5195 0 0 0 0 0 0 504870.0054 0 0 0 0 0 0 0 0 0 352863.1157 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 376.3361 27 4 376.342_26.5 552207812.5 285510018.8 146807507 131663985.2 213586325.7 201099754.7 322475076.8 378906731.1 369244200.3 384977280.4 305929330.9 328881957.6 254290799.3 286407957.2 428797321.2 367392186.3 396837166.8 361614278.3 312280863.2 399147687.2 278703886.9 273269671 403693337 313399684.9 184091333.6 180454667.1 341675137.1 264496417.7 356852107.9 141133879.7 396536758.8 382797177.4 412886867.5 352836344.3 342769091.8 122679958 347789428 218977371.1 416171672.6 366663791.7 362588866.7 301089314.3 309783303.3 273780629.8 190273699 190011708.8 105487575.1 112215142.3 203101213.5 194215273 83992078.54 74843324.89 150099358.7 180470293.3 193224727.4 331625811.5 283470545.2 315573237.3 301887336.4 261956702.2 324063815.3 261610808.3 257332202.5 333688253 325416131 408450093.8 365438113.9 439035783.5 391006939.8 402848326.1 341531486.2 397339386.3 214649315.6 186481193 396282565.5 387229884 354557759.4 393126186.2 319318364 240405878.5 405166396.8 376404348.2 305908543.1 288219046.9 346901261.8 391619172.6 400931996.5 385043032.9 360410877.3 384110633.4 409829023.5 380413437.5 212304926.8 192475255.7 93421161.59 100811552.1 224839220.2 285677998.9 90356857.35 97358929.64 162300170.1 172639048.5 358653846.3 351592230.4 414755352.8 410473097.9 321825838.7 305262876.2 263451054.6 395057730.8 224473488.4 312435724.4 314282766.1 306271352.5 322159473.2 281610634.3 389654942.7 288394636.3 327450543.3 380124551.7 175827771.4 174249083.3 308231211.2 346938654.2 381922033.8 255631223.3 348033942.3 337671853.4 376059335.4 416575507.9 413184026.4 389612159.2 318875439.2 334276075.1 388673125.5 330975685.7 397551669 412423932.2 374779588.3 351560702.8 148061543.2 134556877.8 75470241.62 70567212.02 299229159 226780287.6 103360058.2 108572117.4 194246446.3 195953382.7 301283980.5 388450602.2 366928940.9 383568527.5 382651930.1 384131988.8 184926690.8 157343512.3 322070556.3 381110683.1 308596377.4 305247511.3 340004259.6 296764232.2 291243843.6 337116559.7 361408471.5 197869119.2 176373678.2 359242312.9 342306687.9 282242783.4 394185200.3 316198995.1 332455529.2 398761997.2 320508246.5 310026693.1 241170428.7 369878737.7 283805098.2 359884399.5 363598798.4 462457081 427068977.7 172614594 199914173.5 113971602.8 110603682.8 204505097.2 429159567.1 - - - - - 376.342 26.5 4 376.6772_58.8 0 5999386.746 3303366.965 3310785.496 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5179364.559 6619366.561 8271719.159 8830270.111 5382683.562 5406424.023 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 888128.9598 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5395046.54 4373622.462 11224488.3 9726644.073 5757699.415 4620957.008 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3819620.274 5313432.422 8702134.091 9567813.995 4683528.158 4773115.246 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4632259.72 3962068.116 11029102.74 0 - - - - - 376.6772 58.8 4 376.73_55.6 69540753.18 51385991.15 52977283.15 50153069.38 112904602.6 112774176.7 84152274.91 94623679.62 100318783.8 115531636.6 114168018.4 106847470.4 98713753.25 112650836 98840565.92 125009728.7 102653642.7 90833229.74 113016152.3 95066868.6 95860395.08 128726214.7 70745365.89 102209910.1 112515844.9 108125587.4 88480771.92 99366391.56 121750786.4 117970530.1 109704488.5 103875345.5 100596009.2 110774721.1 109236472.6 97768082.35 100871945.7 103794527.5 89646408.8 102733128.5 110448450.5 119886759 133603275.2 126255051.8 112289105.7 109756023.1 47163395.51 46406656.44 40676920.35 39620164.07 50738618.91 53249056.46 80536148.14 78774423.1 110167404.9 100443784.4 101151229.5 104890360.2 107770805.6 104475073.5 103043138.4 109741123.3 136763941.2 102850557.7 107735239 91654005.06 90430037.83 101030174.8 102059768.4 104389193.3 105279889.3 109283054.7 70384594.33 70598106.21 105726947.1 123967862.2 115636816.9 96538099.46 110830544.7 110761380.3 115053525.4 117892285.7 112833820.2 119874899.5 112798341.3 113156121.3 105340266.1 111981627.5 104568546.2 118190036.2 101582274.6 101764452.8 99221422.24 99822003.55 47518524.21 46726538.66 38460365.73 43566284.35 51660478.92 51410325.01 70546847.5 68144280.85 112127040.8 102164240.6 103302391.3 103733504.2 104232100.2 123239171.1 120713835.5 94479901.7 109354100.3 93326974.51 129292346.1 110066443.5 98919249.49 108677031.1 103662857.9 106244968.9 104456855.4 107062811.2 67666740.4 70134917.54 106175090.5 105355617.1 104668921.4 107028445.1 102309745.3 112538457.4 137433804.1 112122122.7 123384740.4 103250697.1 115807490.2 98888043.1 124420833.6 101690972.6 101861733.1 101827018.5 117870989.4 108654059.5 88967307.03 90311778.4 50328933.28 47902392.2 47255207.72 50541738.53 61836675.85 59534880.61 70651906.27 74094241.96 111618995.1 89474210.26 86295052.48 89584234.47 102677820.7 107391859.5 108276105.6 107131003.9 96136480.02 99984806.05 121279437.5 126482396 108660825.6 105196592.4 105618923.2 101907593.3 101773729.9 71695228.74 71759455.74 118823377.4 113963827 109961892.3 82419587.91 103784405.5 118574849.2 145933383.5 109779413.4 94024927.25 108417152.1 104294616.4 106669718.9 106781563 110981968.4 110886619.7 120789259.9 95667234.32 92371950.84 59489684.76 58184495.1 50830256.87 93424796.91 - - - - - 376.73 55.6 4 376.8059_49.8 0 1644637.599 0 0 0 0 0 1391184.657 0 0 0 0 0 0 0 2049970.588 0 0 0 0 0 0 0 0 0 0 0 1225238.039 0 0 0 0 1109870.15 0 0 0 0 0 0 1204509.902 0 0 0 0 794121.9248 0 0 0 666759.7854 0 17710139.86 1653186.663 0 1967523.099 1675671.638 1191449.05 0 0 0 0 2305816.773 1167838.793 1682119.991 1730800.653 0 0 1555513.46 1424462.027 0 1188203.828 1454275.389 0 1285766.134 1207584.144 1971659.383 1268609.045 1403224.879 1375530.836 1438909.121 0 1199757.651 1604516.563 0 0 0 0 0 1588461.613 0 2462071.098 0 1237044.778 0 1732980.392 2333231.709 2504381.221 2185456.37 5140301.366 0 14657357.21 1431905.864 1385550.949 0 0 0 1625246.8 490358.6815 0 0 0 0 1689793.11 1515654.266 221111.8698 1650173.147 0 861373.6305 1689665.074 1858711.347 0 1724817.353 2490743.64 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1827377.504 855198.4139 992095.6025 6549213.874 6689839.987 4925238.398 4815986.536 4969422.947 4927984.694 1584688.772 1081757.56 808361.7512 631445.9751 3626327.619 2640065.732 635880.8534 726526.8553 0 0 0 0 0 0 0 0 0 0 591746.3705 1865825.315 1942761.205 0 0 7564858.759 0 0 0 0 0 0 0 0 0 0 2388565.726 0 1180041.658 1567549.298 0 6533885.472 8073669.682 4189700.402 0 - - - - - 376.8059 49.8 4 376.8581_20.7 637252.2687 923903.7465 641568.7542 673137.1395 960339.717 964464.0504 656264.6141 1108662.793 1076138.402 0 642473.6511 996952.388 726421.0717 0 238327.0043 342875.8866 0 0 576830.189 0 0 0 0 219002.0654 768906.4608 0 329465.2657 0 0 0 0 769469.8424 0 232434.0806 0 0 0 0 0 0 0 0 244997.252 0 279592.9219 0 0 0 0 0 230419.3486 0 303227.6525 707748.6461 0 175101.0257 0 184550.1745 268560.4764 0 0 0 0 0 0 255197.6023 0 232006.6974 0 0 355146.4469 0 0 0 0 0 354553.1427 0 0 170838.604 0 0 0 0 625306.957 653882.357 0 0 0 198789.2999 0 0 0 674678.1868 244814.4332 0 3043006.149 1991710.463 182292.8904 0 110133.0605 0 447061.5414 0 0 0 0 929146.5707 0 0 0 277185.7802 0 322332.5304 0 0 0 0 0 0 0 158585.4033 0 0 0 0 0 0 296577.3475 0 0 0 0 258395.6537 291411.0185 0 321632.7145 0 239925.3631 382182.7185 405996.6621 346199.9354 348564.6697 3035928.705 1834045.347 1352230.542 4430879.26 211936.6559 503189.0953 0 0 522166.4973 295943.4537 195293.9982 401657.3673 0 386954.4847 0 276849.4867 304437.1433 245388.5291 472130.5039 0 0 0 0 299478.2825 138162.4583 168839.9814 0 0 0 0 0 0 580338.5779 0 0 401642.8285 0 340190.2197 0 280828.1298 343959.7089 346404.7692 885888.3454 384555.9739 3421790.686 178541.9173 2691669.819 0 - - - - - 376.8581 20.7 4 376.867_75.5 527432.8693 0 0 0 0 601867.9671 438258.4137 1466294.848 0 1994850.822 936449.2466 0 0 652188.4781 952791.7577 1965162.061 1943083.184 0 1119977.978 0 0 0 0 498265.6693 323787.2468 211228.202 0 696797.8231 600965.7243 0 694653.2706 1199263.686 430397.0653 1201612.922 0 0 0 0 0 0 0 1123648.609 1294522.35 0 0 0 0 0 0 0 0 0 0 0 0 1099437.088 0 738519.4352 581156.8433 0 0 863580.1288 0 1852299.899 0 0 561934.4069 0 0 713875.2241 0 0 0 0 0 0 755371.4572 0 0 1449341.738 0 0 0 0 1112141.969 0 0 0 0 0 455040.3824 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 659897.2713 0 0 0 890806.4514 0 0 0 0 0 0 809911.6733 0 2345728.702 0 0 0 0 0 0 0 0 149324.4411 0 399099.9596 0 0 677508.3519 0 0 0 0 0 267874.3771 0 1001310.819 0 663644.3017 0 0 0 0 619678.2913 0 0 0 0 0 310391.2892 0 0 0 0 0 0 850813.7773 0 386721.9193 0 1546042.793 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 376.867 75.5 4 376.8773_15.4 0 0 0 0 0 0 150501.6389 0 0 0 0 0 0 0 0 224557.1776 0 0 0 0 0 0 0 0 0 0 184298.5915 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205732.0636 152695.5928 0 0 0 0 0 180871.056 0 0 146484.0074 0 0 0 0 325718.3699 0 0 0 0 249468.9206 0 0 0 137950.4782 0 0 0 0 0 260418.7705 0 0 0 0 0 89927.34766 0 0 380706.6948 406452.484 0 0 0 0 0 347104.7894 0 0 0 135026.5369 0 0 233276.5856 128514.4167 124595.6685 189078.3047 108662.7776 0 0 0 0 433304.5425 0 0 0 0 0 0 0 0 0 338496.4764 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310757.0685 0 0 0 0 0 0 0 0 106898.2094 0 0 113860.8688 193161.8794 137499.0349 532189.6845 0 0 0 0 0 0 0 0 0 0 0 0 203311.5543 126227.8277 0 0 0 0 0 0 0 0 0 0 0 0 0 0 71962.41505 0 286287.8089 0 134774.7876 0 33671.15113 346878.4138 - - - - - 376.8773 15.4 4 376.8929_12.5 188754.1615 0 150624.3613 182528.0178 166535.5435 199012.3922 283712.1011 0 313337.5887 0 317093.9463 413283.0461 243631.7887 290147.7792 250714.1536 198409.8354 251501.5255 0 320282.5865 0 0 432005.773 531678.4872 304429.1383 324096.0145 287206.665 0 346043.8801 250301.5549 460382.6806 226609.2276 0 188709.8656 265855.3838 435122.9094 0 554733.9159 0 730602.3582 599404.908 0 463296.5868 350670.5606 349854.9854 270338.393 422458.1014 321292.9309 236266.7265 0 206330.6281 164145.8086 405743.7878 256104.4975 329151.3852 431220.7886 377700.4218 569010.4737 273651.9042 269880.1561 607475.4115 616520.1341 557933.9174 0 0 386813.5603 227963.0289 0 302674.9317 510563.1362 262106.332 430216.5587 0 431824.7596 253854.62 0 366207.9103 0 407451.9681 395625.9076 213369.1089 260760.7049 348414.3086 0 316712.4818 0 0 0 0 284140.5271 233947.802 387668.6742 430354.073 265334.5061 133639.1279 180328.1383 284767.3604 183728.4613 245845.526 271474.0951 186738.6717 258917.2752 656487.8386 350905.5498 0 482857.1645 308642.5973 0 0 366777.5554 0 0 0 0 0 308720.4279 0 392135.6881 326781.5397 151078.6693 269664.9462 654695.7664 364312.1016 0 0 0 0 304193.9433 342433.8465 0 0 0 0 286741.1902 282262.4876 0 0 436783.4726 485930.156 138338.6029 0 160716.8451 284756.1837 0 352207.9794 0 0 0 235248.6065 244999.0839 590493.1542 204177.5262 358456.5067 227408.9324 308615.8521 0 0 162504.8031 0 0 197087.8256 228780.209 0 0 0 0 498880.8879 384353.4613 296054.2084 411868.5025 203468.8524 394266.8333 544558.3507 0 0 0 0 0 616409.1954 420528.9022 490831.5898 0 0 288321.6499 223806.9867 205989.441 284569.8082 284179.1902 288332.5095 206952.9874 300524.5963 421718.033 C13748 9-Methyl-7-bromoeudistomin D;MBED M+Na Unique NA 376.8929 12.5 4 376.894_72.4 0 0 0 1029780.187 1709463.349 1832541.306 0 920034.7924 1147971.68 0 1983962.506 1108710.845 942722.947 1368171.058 475079.9261 1375779.854 0 0 2075937.985 0 1485606.079 0 0 61705.78673 1578333.93 1812206.18 0 816387.7389 815711.5122 0 254619.7515 0 1980383.102 470036.3405 1655745.055 0 0 0 0 0 0 779348.5822 2906621.646 2078559.718 2993934.557 359751.3409 1706956.273 1430830.394 0 0 1695015.759 0 1162409.074 517885.7501 0 0 0 178206.252 875942.2841 0 0 1410813.02 0 0 0 0 0 536609.091 0 0 816079.2122 0 0 1280076.554 0 2281432.147 0 0 0 659783.2569 538383.0876 0 1971950.448 1366196.299 1058225.709 0 0 0 0 1652235.326 0 1553539.916 1799322.181 1419874.015 807797.5124 0 348521.027 271740.579 899360.0515 563001.8597 862464.9166 0 3471532.916 0 0 979083.7436 0 0 1451865.948 0 0 0 2648025.582 1578054.411 0 0 757223.2918 1433302.287 0 790303.9982 0 0 0 0 0 0 0 0 1860737.152 0 1619195.608 0 634124.4367 0 0 0 0 0 2189819.628 0 1685381.988 1121021.806 0 0 0 0 0 1872617.937 190112.8113 0 3168187.301 427784.5835 1247929.011 0 0 530795.7436 1297567.07 0 0 825468.3991 2792155.327 1796889.396 2306207.885 1517754.872 0 1301627.322 1022307.403 0 316149.006 2348054.45 0 0 0 1961775.622 0 1707214.773 1792500.135 0 1088108.874 1674647.026 0 693108.319 370605.9014 1333603.251 923657.4678 1583442.936 1478263.462 1204197.561 1060000.747 0 0 - - - - - 376.894 72.4 4 376.9057_56.8 2268036.815 1739952.053 960876.2623 920093.3927 2543672.923 2924776.772 675605.046 0 2369973.975 0 0 0 1848299.276 0 0 2060863.355 1933582.323 0 0 0 0 2685115.028 0 1339755.56 0 1927758.419 0 1198622.609 1113316.354 0 0 0 0 0 0 0 0 0 807096.0745 0 0 0 3765393.934 0 1099367.345 0 0 0 1736238.79 3412380.073 3769017.984 3101012.486 0 1604260.476 0 0 0 0 0 0 0 0 0 0 0 0 0 502896.3271 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 474709.445 3249565.22 2655549.246 3815753.24 4498815.569 2040836.144 1167679.791 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1054113.873 1146487.093 3555287.705 3579140.982 999741.9695 721647.3843 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 945339.5763 0 3499782.521 0 C19018 Trichloronat M+2Na-H Unique NA 376.9057 56.8 4 376.9226_61.6 0 892923.3438 818943.8078 1069792.599 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1428447.945 0 0 0 0 0 0 0 0 0 0 0 0 0 523806.799 0 0 0 0 0 0 0 0 0 0 0 0 0 333665.4664 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1918607.667 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197781.5533 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1706224.962 0 0 0 0 705322.5216 0 0 0 0 0 0 0 0 0 0 579592.8092 0 0 473582.4387 615348.162 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212819.0965 0 0 0 - - - - - 376.9226 61.6 4 376.9283_68.6 47802359.95 2635510.408 13955548.3 11939573.23 58600721.99 56888862.82 59231913.05 73361383.21 76291185.45 100383779.7 99188817.26 104792399 67161627.48 88652205.49 69340175.89 89489478.9 48372294.96 48766219.27 76871978.42 86900910.24 91156760.49 67903030.84 39985901.93 75185945.22 60451167.57 62991020.52 60384110.03 116645048.4 90514318.94 81453444.77 78595129.6 74321818.46 58024913.3 69620718.99 76263486.23 95302173.67 108899968.8 59289162.5 73561814.31 69095458.32 62680284.17 69905223.08 99186458.55 90825918.69 59984779.68 58805431.8 12850999.03 12870467.89 3775052.485 6941253.274 12212406.66 13038094.01 39634138.11 40880442.31 82630627.23 73611070.61 69021503.61 78816504.65 72105936.45 128096334.8 74435525.7 71885543.38 72771225.47 83661257.96 70247149.04 63158150.11 84707898.13 92106578.71 99302852.75 92698024.73 67151358.85 71021826.01 34082167.77 41994127.66 84240902.4 97537634.78 61674029.82 83542323.87 74108293.88 77091372.29 79003303.83 73691595.58 93781603.19 75103613.79 64696880.55 100248716.7 85548944.33 61036692.69 80180665.96 80401715.09 65710926.01 73140487.79 51456263.45 52910225.43 10821393.75 9987740.418 6316712.096 8929130.63 20015274.62 16975550.14 42404205.95 33597349.34 111309655.2 71772118.11 67012961 64334068.6 86053663.92 71469905.53 92928106.12 47835328.86 26467690.46 93198414.66 88795887.17 88419901.91 75848262.71 75758134.76 69040274.37 84490658.14 85412639.36 96004232.37 36188347.66 37391331.53 71102466.16 63097057.13 69447720.77 87644538.91 74042715.96 54386109.94 101252947.8 82466587.43 86090322.64 67083272.4 93158208.34 72985862.75 107419002.5 75323857.93 88279951.3 73545508.2 99950574.93 57491716.4 50504308.98 49829911.69 16822781.53 16506138.28 8378372.66 4247793.921 16961577.72 18230392.16 43648842.37 46098196.28 86900432.41 72404204.77 62060228.8 63050947.81 87121923.22 71261841.34 61591852.57 60147147.79 85001107.87 88969141.99 88197588.02 94939873.09 62764757.06 64925452.66 75505252 63099270.67 77037175.13 43541065.46 44452215.08 71402979.61 72172216.36 73008679.27 50057343.77 94048160.53 84165869.42 111270740.1 79721232.84 68763539.92 103735761.7 89520111.84 86479957.55 86028521.68 73616145.76 113858510.7 83927879.93 62225736.91 50712585.77 22294348.66 15966774.34 4280681.729 70088786.91 - - - - - 376.9283 68.6 4 376.9417_65.1 14163995.96 8678404.683 9453447.711 8782383.156 10501715.05 10860631.59 9708008.122 9755957.147 10812880.44 10870912.28 11178328.13 12655994.73 9889689.51 11835587.65 11687239.42 13522606.45 10953391.53 9953885.891 10863906.22 11561572.75 12903772.12 8610134.192 10725030.9 11687452.63 11296865.41 10466971.91 9826750.949 16036468.7 12535391.56 12395221 11475640.32 10649007.95 8636071.978 8933356.245 9957205.923 11795401.52 12136290.43 10372138.71 10679492.29 10851924.1 10316266.95 12569853.99 13999075.49 12537605.32 11095538.41 9816653.107 9410359.087 8881361.64 7209820.466 7686008.522 8856113.215 8668509.801 9639167.421 10114191.01 12977368.56 13937436.75 12909591.84 11968563.18 11153068.85 13562174.82 11397103.54 11716798.91 13625663.08 15016424.65 12283735.32 11133114.02 9666318.119 11662934.21 11819825.42 9826746.68 10882896.12 9205682.123 9156270.828 8727880.201 9779270.515 11092517.06 11626338.1 14371679.57 13777909.14 12400340.95 11768146.47 9858323.604 11335315.27 9400020.559 11274055.41 9553393.653 10788605.82 9282857.453 10052500.12 10138324.84 10582264.07 9741986.335 12186563.27 10607845 8529911.934 8077956.281 8037172.864 8022284.215 8665299.441 8585268.223 9014161.143 9647604.068 11423424.43 9806232.921 10457811.46 9262012.501 10222520.77 10756417.65 11019960.81 14062145.72 11375565.83 15303908.58 13075266.82 13575358.28 11874163.52 10459759.29 9834798.334 12269657.35 10297797.17 10134786.22 8407758.737 8310677.673 12297331.65 8863717.909 10086610.93 10274204.06 11919823.6 11804332.16 10581529.62 13043059.34 11141839.87 9992209.43 9812033.248 10711971.17 10816611.96 11004129.13 10834564.54 10891707.81 12074973.09 10745249.48 11445256.9 12886379.98 11217139.52 12568880.71 10069050.99 7891765.597 9571876.433 8370063.069 8697120.033 8508739.741 10898137.9 10316718.32 9967502.716 10470238.77 11327118.02 10004991.96 13711241.64 13562163.09 10413378.45 11720439.64 10680352.94 10478550.05 10243364.1 12012647.72 14026274.7 10799105.97 11440148.72 9796642.24 9419407.464 11417685.01 13261983.08 13873996.47 11054937.53 12765262.64 11186759.77 10509966.66 11230369.96 12023930.85 7753990.395 12030162.2 12653145.77 10688670.12 12316106.34 13424932.03 11050146.17 11407137.89 11008195.08 9633391.868 9643375.46 8099536.345 10966251.01 C19010 Phenkapton M+H Unique NA 376.9417 65.1 3 376.9421_11.2 77937.17962 101135.3092 70965.14221 99046.5309 128776.555 110476.8858 105509.7899 135434.8957 106930.4079 103258.8659 122254.1036 134193.9278 123438.6429 157556.7367 145986.1165 222163.9916 125538.2462 146914.7695 120338.7568 124165.7653 126606.7039 133126.1612 123972.0656 130533.9019 181500.4143 128639.9749 128909.6804 152647.221 139669.3414 124470.4795 216909.2252 181765.9741 178264.1784 122561.812 150325.1279 115038.8476 133247.0795 134318.301 139372.6884 138206.8051 122947.8295 154731.1625 131661.7822 141563.0381 130256.8261 125012.8848 124938.7215 108562.9209 103666.9941 115324.7168 116723.5439 124049.2498 194904.3139 114519.1562 137150.5137 139793.7317 164980.6301 142323.459 139958.4043 160408.5173 175474.281 138766.0856 197059.7448 126117.4488 125406.2411 110569.2389 124536.1466 126366.2379 139537.3765 89634.45431 101507.3496 112025.9239 109498.8669 137776.2696 142497.0329 142404.4601 132873.0314 152759.697 141975.8663 131390.0878 127935.5234 113155.489 102712.5751 124525.4652 119419.7241 133653.6686 146009.4551 144421.9222 122091.426 161624.8693 128357.4414 121658.8266 102175.8314 162041.8916 98360.76752 103798.5242 126782.3701 128002.1193 90625.80529 74285.57031 118703.7513 122579.2468 130338.3762 99488.49873 159350.608 154934.7242 112360.1571 134981.0495 135822.5578 161950.0059 145259.8207 139151.1543 138934.1309 145435.6097 143654.9326 133932.8264 108707.6531 127250.1331 81722.96251 135135.6787 155856.5312 149124.465 120803.4528 129075.3 126785.703 122436.5539 148574.3107 140678.9991 155697.019 135175.828 135582.2044 134601.2585 136406.8933 112994.408 115669.2215 166043.61 119655.9415 130587.4106 131727.3261 130560.2827 140365.9428 162457.2981 121080.7002 202591.9796 143524.7185 129554.7888 118435.238 115379.9171 123884.7025 140453.7178 125778.7467 121788.278 121223.128 134183.0304 130181.2036 172928.8501 120329.9706 135984.4892 140059.6271 117532.0993 124795.7574 122203.3639 151301.3633 129393.7107 93582.7476 123616.9273 111652.4049 171602.7093 164305.6654 207916.5252 155595.4022 128866.4209 173301.2571 131769.9567 125838.2906 107906.9952 159857.4321 125293.1032 189496.4886 124135.2684 132103.1268 108256.6861 180418.9812 143289.7935 120543.3647 133244.0966 111383.2531 126908.3585 117843.5858 100029.313 126072.3356 C19010 Phenkapton M+H Unique NA 376.9421 11.2 3 376.9605_70.1 1441195.867 888219.7322 793492.4641 817995.5432 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1190524.693 1709646.701 1923290.135 640566.8656 658163.8709 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 590157.4446 1614804.983 1770252.037 1112503.245 1946331.648 1033499.716 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 814427.0929 0 0 831545.0321 907839.6241 1902667.327 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 624228.4591 987524.679 953551.3464 2944976.569 - - - - - 376.9605 70.1 4 377.0038_68.6 0 0 0 0 0 0 1595379.819 0 1430755.978 0 0 0 0 0 0 0 0 0 0 0 0 0 543964.0665 674588.1984 0 0 889648.89 1031124.473 0 0 0 0 656253.0506 0 0 0 0 0 0 751131.2969 0 0 0 560390.0272 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1923694.681 936808.2328 0 0 0 0 0 0 0 550227.0536 1444341.076 1135680.304 0 983746.0876 0 0 0 0 0 0 0 1404366.602 0 0 0 2533484.038 0 0 686369.6246 0 0 1045338.775 0 928294.9064 0 92779.45726 0 0 0 0 0 0 453669.1585 0 0 685926.429 0 0 0 0 659040.4135 4841091.519 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 592051.7443 0 909273.4588 0 1002800.924 629011.2058 972597.0115 674127.7364 1407451.962 0 0 0 0 0 586250.8499 566791.5282 0 0 0 0 0 0 0 0 0 0 425040.1202 590326.4385 0 619052.4174 0 0 0 0 1063496.425 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1758311.347 0 0 240260.8977 2281507.653 2209284.191 404243.829 280308.201 0 0 0 0 C01344;C19066 dIDP;2-Deoxyinosine-5-diphosphate;2-Deoxyinosine 5-diphosphate;Chlomethoxyfen M+H-2H2O;M+ACN+Na Multiple InChIKey=BKUSIKGSPSFQAC-RRKCRQDMSA-N;NA 377.0038 68.6 4;4 377.0913_91.7 1824429.328 0 0 0 0 0 0 0 0 0 0 3848149.866 1191809.53 0 0 0 0 0 0 0 0 0 0 366011.6476 0 0 438836.6449 0 560458.0081 0 580581.9544 0 335902.7943 746877.7498 0 892738.7424 0 0 0 0 0 0 0 0 0 0 0 705077.2524 941686.9538 3054172.346 452918.0446 231214.2549 0 0 0 0 0 0 0 545127.6778 0 0 0 0 0 0 0 0 0 329676.3737 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1693799.163 0 0 0 0 0 0 0 0 518127.4749 280982.2814 2191718.197 1861797.348 959837.7999 1413704.434 0 0 0 0 1463682.552 0 0 0 0 0 0 0 0 0 75536.40026 0 0 0 0 0 0 0 0 0 0 355234.5503 0 0 0 0 0 197550.976 0 0 985222.1416 0 168086.4336 0 0 0 0 0 1655527.459 2050601.704 2064752.199 1861362.34 855918.0914 1704442.123 0 0 0 0 0 0 0 0 0 675590.5014 171327.2298 0 0 0 0 0 0 187758.133 0 0 0 0 0 0 0 117621.9538 0 0 0 0 0 0 0 0 0 0 0 0 0 670569.3891 1010162.036 1989707.652 2657470.507 C16628;C16629;C18804;C19128 Albendazole-beta-hydroxysulphone;Albendazole-gamma-hydroxysulphone;Pyrifenox;Pydanon;Hexahydro-4-hydroxy-36-dioxopyridazine-4-acetic acid M+ACN+Na;M+ACN+Na;M+2ACN+H;2M+H Multiple NA;NA;NA;NA 377.0913 91.7 4;4;4;4 377.1037_71 658391.9121 0 0 393872.8583 0 1338905.753 292672.86 0 0 1088310.723 2209839.036 0 0 0 0 2223301.152 0 0 0 1440328.121 1278782.377 0 0 863868.0398 2088412.585 0 0 639929.2457 1017065.226 0 0 411517.3084 639421.8293 384334.841 0 0 1106267.619 642982.0933 0 0 0 0 0 0 0 0 0 729311.2043 0 541622.551 2070628.557 1587577.064 0 0 0 0 0 0 0 2359766.198 535606.8793 291741.4028 929713.4059 0 600588.0993 0 0 0 0 0 0 371952.9483 369663.8539 442332.8878 192853.4579 0 0 411251.6586 348605.895 315817.8167 521448.8383 493654.9123 1201691.127 0 0 1163841.555 664946.9281 0 0 0 0 0 1455975.894 0 1979299.441 2038334.662 1951038.786 0 1288844.855 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 99980.55081 257237.8099 0 0 1393355.668 0 329415.5485 0 2441647.244 0 0 1355632.399 0 0 0 0 1628108.08 294867.633 761847.3284 0 2243422.178 0 974282.715 876057.0163 2298806.664 0 0 0 660790.7073 846190.3659 73104.15948 385465.4728 487652.9011 513678.3597 322204.0118 322227.077 1058388.628 0 470454.8844 341736.6344 0 0 678028.55 1357874.351 657705.6508 0 0 1880715.321 1332911.663 0 0 1171481.874 925464.9823 0 0 0 0 0 0 1397338.357 4236866.085 0 1846487.101 0 0 0 0 851812.8249 0 1569839.412 938695.2041 893597.982 324873.3579 500698.8974 531255.7684 346420.3358 901711.4397 C12080 Resistomycin M+H Unique NA 377.1037 71 3 377.1225_76.1 2953962.705 1109600.851 0 1160063.084 4944788.513 9130275.007 2054892.498 1666726.066 3890129.112 3450163.625 3314586.826 4294913.636 0 1660883.658 2284690.503 3584598.641 2176881.418 2699553.441 0 0 4584141.141 2985572.107 3245019.006 3785633.223 8290973.907 0 3106089.073 3581347.813 4605873.596 3855955.758 4598921.957 3951028.241 2901519.722 4199851.958 4156908.701 4317202.348 4492220.051 5836645.023 1929218.906 3303797.055 5338631.584 5129102.286 6290458.396 6414462.123 5218879.728 5617481.689 1700389.803 1474348.96 0 1754091.451 3994596.654 3053505.772 2994586.45 3429098.434 3158630.617 1956135.839 3100501.668 2830636.121 1267674.126 4022208.768 1972418.052 2612192.222 5502214.563 1644688.437 4355889.647 3236956.113 2037278.189 2344089.128 3360936.898 4613285.798 4085402.636 4285080.593 3345329.893 3411703.384 4196469.573 5211566.406 2505263.551 3495896.756 2656132.83 3581242.206 2836080.018 3263987.923 4526424.861 0 4535701.197 10012554.53 3818422.615 3710344.426 3749283.455 7507023.706 2400735.433 3702872.769 10133414.35 9037060.85 3618237.078 3741018.439 1859697.856 1425679.054 1976792.435 1646284.093 2694446.072 2559000.808 3556475.335 2593097.399 4983113.484 2053042.583 2889023.358 1476520.52 4347492.365 2324835.221 11173806.34 2725755.868 5592260.049 4253956.431 2342163.189 2677303.488 2374860.357 3373953.721 4284242.535 3778488.482 3371296.659 3467811.508 4450711.898 4773877.344 5392052.813 4487427.623 3075397.64 5193454.843 0 0 5244811.7 4042289.377 5693409.513 2996983.491 7822360.987 2490847.325 4493756.221 4319402.519 6030037.675 7602874.991 6683810.891 6687159.689 2163022.097 2354226.659 1342439.233 845152.7554 818128.382 758771.5596 2489494.916 2542986.49 3805079.181 1544142.049 2165980.424 2383594.664 5088058.509 3302505.848 3298257.398 3435713.554 2872887.94 0 0 7592081.968 3848878.947 4206096.196 3184230.624 4380236.598 2964535.969 2509713.97 2435156.028 4528160.143 6096262.891 6326882.775 3045256.202 4087152.91 8837377.923 8878851.425 5874908.59 3960310.818 9912741.487 5558963.444 7366119.909 4607205.325 4661292.907 4267029.859 6154001.31 5123877.466 5141717.94 1006968.736 1087397.544 1000568.619 2040519.071 C08994;C09172 Aloesin;Podolactone B M+H-H2O;M+H-H2O Multiple NA;NA 377.1225 76.1 4;4 377.1336_99.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 985017.7229 0 0 0 0 0 0 0 0 0 0 0 4182217.896 0 0 0 0 1521743.661 0 0 0 0 0 0 0 0 3149741.081 0 0 1096192.458 1467894.992 0 0 0 0 1696944.958 0 1320953.638 0 1675542.623 0 0 0 0 956712.483 2996943.699 1388720.72 0 0 0 0 0 0 0 0 1274369.15 0 0 0 1030727.386 0 3951388.299 1221840.254 0 0 2469452.533 2641917.302 2354784.898 2782424.438 763816.5408 1893863.078 2878862.295 0 0 2166833.914 2026781.438 4920535.351 525031.7471 1836255.332 2967730.616 3150399.468 2722209.934 0 0 1694563.131 2587832.687 1152460.094 0 0 1814620.631 1698803.201 1595178.429 0 0 0 0 C02035;C09032;C09742;C11864;C11865;C17017;C18922 Gibberellin A20;Gibberellin 20;Angustine;Trichothecin;Gibberellin A4;Gibberellin A51;Cyclic dehypoxanthine futalosine;Dinocton 6 M+2Na-H;M+ACN+Na;M+2Na-H;M+2Na-H;M+2Na-H;M+2ACN+H;M+Na Multiple NA;NA;NA;NA;InChIKey=HHDWSDSMWJQURA-UHFFFAOYSA-N;NA;NA 377.1336 99.7 4;4;4;4;4;4;4 377.1398_90.4 0 0 904593.2301 0 7432445.52 0 0 1450539.903 116412.6258 0 1501391.461 0 0 2187604.343 0 2253673.525 0 0 1640506.958 1358349.583 0 3860939.4 0 1567490.658 0 9195711.495 1199752.613 0 2407349.012 514815.6848 0 0 2459399.071 0 1132199.489 0 3906539.658 0 2121523.037 0 0 0 0 358131.2319 3608314.338 0 0 0 0 0 0 3459650.943 0 0 0 0 0 0 2426839.963 0 0 0 0 5136186.452 0 0 0 4802320.605 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4416259.441 0 0 0 0 0 0 0 3036269.189 0 0 0 464461.3941 0 0 0 2285462.372 0 0 1041393.829 0 2006712.155 0 0 0 0 0 2907256.192 0 0 0 0 0 63614.6718 0 0 0 152246.7473 0 0 0 0 0 0 0 3977867.988 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216292.0173 0 0 0 0 1194966.019 0 0 0 0 0 0 0 0 0 0 1216314.201 0 0 C07593;C09032;C10076;C10417;C11694;C13785;C14343;C18974 Rotenone;Angustine;Macluraxanthone;3-Hydroxyblancoxanthone;Deguelin;Quinoline-3-carboxamides;TRAM-3;(2-Chlorophenyl)diphenylmethanol;Trifluralin;26-Dinitro-NN-dipropyl-4-trifluoromethylaniline;Cyanthoate M+H-H2O;M+ACN+Na;M+H-H2O;M+H-H2O;M+NH4;M+2ACN+H;M+ACN+H;M+2ACN+H Multiple InChIKey=JUVIOZPCNVVQFO-HBGVWJBISA-N;NA;NA;NA;NA;NA;NA;NA 377.1398 90.4 4;4;4;4;4;4;4;4 377.1456_103.3 88262317.97 55572454.44 60915007.24 63266560.35 272200195.5 273350776.2 79427799.07 101152269.6 131162671.1 166996368 165516524.4 115365942.9 107073465.5 168858217.4 103173484.5 165719334.7 120585335.1 97897321.56 119488684.7 116132976.6 166516628.1 222051984.5 155102973.4 139931130.6 263932306.5 267241566.5 107070334.8 140166827.2 162302907.4 129920890.2 132135370 142587631 142453431.7 136607442.8 155030697 140126870.7 150344920.8 161059576.7 114288864.6 148820300.5 144586655.3 202710581.1 193230709.3 173580680.9 254350932.1 254467802.9 62878748.45 61143419.45 52121018.96 69377329.47 225597320.8 225588528.8 165039255 166496484.3 125623332.8 93964717.76 110388747.3 99247530.27 112469163.3 113568929.3 87382714.61 120344025.5 203632873.4 100589717.3 122375559.6 86958082.92 84766263.34 142415426.9 93339589.82 105782076.3 111048366.4 138640921.7 157799543.1 155058699.6 123510341.6 175131246.4 125279229.9 94792844.75 107879870.3 111903788.6 100187320 124654584.4 149325448.2 128391065.6 139588493.8 98620154.73 113087298.5 115920596.4 144665172 196947877.9 131794845.9 153753065.7 344421072.9 336196498.1 218952593.3 223124778.6 66429651.65 24073235.13 100959088.1 95366631.08 150359254.6 147317326.4 125529552.8 79812947.77 91468660.59 150707628.5 117533601.8 154285886.3 184708325.6 152382268.3 128013549.2 112993628 188287398.6 160731272.7 99659073 122123685 107521446.1 190476324.5 154648268.6 149699381 137937874.3 141302264.1 161617874.6 128589118.6 81728761.83 130875550.7 131805079.7 177483156.2 163021951.6 71776871.81 168319008.8 102081876.4 103018106.7 113328211.3 206886419.6 156511077.7 148853540.3 183524175.9 241334953.3 237597869.5 309571588.1 291002697.2 80896812.62 80889710.92 27602478.7 42399566.88 40183358.39 39154875.53 121953758.7 124122033.4 167082679.5 75274416.83 107262356.7 105609292.5 186785472.1 149696489.5 153820797.5 140918574.3 97682932.81 94642463.74 202733039.3 207688612 160498729.7 148094918.5 146855827.6 146503605.7 137913404.8 118024022 117313181 176244069.3 145849583.3 170007009.5 110788707.6 133505065.2 197408492.4 230151643.4 193690867.2 129044177.7 221393717.3 187657720.9 175440537 157516894.3 187920598.4 253577471.5 210226598.2 188352899.9 195702287.6 38115307.35 37624795.9 49233178.3 165507198 C00255;C01512;C07384;C11661 Riboflavin;Lactoflavin;78-Dimethyl-10-ribitylisoalloxazine;Vitamin B2;Loganate;Loganic acid;Propiomazine hydrochloride;Largon;7-Epiloganic acid M+H;M+H;M+H;M+H Multiple InChIKey=AUNGANRZJHBGPY-SCRDCRAPSA-N;NA;NA;NA 377.1456 103.3 2;2;2;2 377.2138_30.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1084897.128 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1718822.782 0 0 1768554.246 0 0 0 0 0 0 0 2193807.979 0 0 0 1255667.278 0 1459606.198 0 0 11597370.79 0 0 0 1322179.854 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2212718.802 0 0 0 0 0 0 0 0 0 0 0 0 0 5741043.994 0 0 2586884.612 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 595988.2034 0 0 0 0 0 0 3140636.411 0 0 0 0 3624416.499 0 0 3962320.859 0 0 0 0 0 0 0 4617831.288 0 0 0 0 0 0 0 0 0 0 0 0 0 C13444;C14973;C15329;C18410 Estradiol benzoate;17-beta-Estradiol 3-benzoate;17beta-Hydroxy-7alpha-mercaptoandrost-4-en-3-one 7-propionate;S-(17beta-Hydroxy-3-oxoandrost-4-en-7alpha-yl)propanethioate;21-Fluoro-11beta17-dihydroxy-6alpha-methylpregna-14-diene-320-dione;Etofenprox M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA 377.2138 30.7 3;3;3;3 377.2293_27.7 0 11551400.52 2783624.083 3818331.878 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3582360.545 3083781.121 10531610.91 11077379.12 0 5319839.865 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3817967.642 4197295.247 12300257.61 10946334.58 4474237.187 2573933.395 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3626990.196 3269575.57 11430429.14 11942704.3 3363395.983 4046531.515 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5105234.752 4459359.284 10977765.46 0 C18178;C18179 Resolvin D1;7S8R17S-Trihydroxydocosa-4Z9E11E13Z15E19Z-hexaenoic acid;Resolvin D2 M+H;M+H Multiple NA;NA 377.2293 27.7 2;2 377.2627_26.4 55614034.43 42897791.97 0 0 7108050.923 5844285.593 64741094.73 58978293.48 67035581.97 49138289.17 50892962.54 63150266.24 27699026.95 51496389.2 61088010.06 74741240.26 34503519.69 104662735.6 51168701.29 72646020.84 42823053.42 69976333.07 75639504.8 76224433.51 5723881.859 6747075.85 49078347.23 47382153.28 77001359.97 32484980.06 44830476.53 46847712.14 53561401.29 47228582.07 71345421.8 21687913.41 88933219.67 45370530.23 58976540.77 42792438.07 49021962.46 63071007.98 150480149.4 48040733.7 14900819.77 15813112.92 0 0 58930811.81 10951416.11 2948006.67 2434917.815 11335247.2 11842974.55 36465901.32 58256100.95 49451794.97 47367814.61 55895853.41 63814912.69 40115180.18 54539196.54 31542086.69 51476897.82 79096862.52 33661704.59 47120809.91 38742722.55 40954825.12 43070497.69 110310599.1 51998996.72 11849424.12 11448501.23 120553226.7 30786224.21 30680019.61 122278472.2 36622412.14 122777755.2 39567625.28 59182862.3 106997491.8 56866555.48 32181822.88 69951022.28 47668756.9 86828161.64 53940301.94 87769283.33 64902404.22 74209448.84 26427698.67 24657554.48 2940431.768 2021568.331 10432964.09 10357172.55 0 0 2870180.543 2734144.907 52286217.16 57966676.71 67149675.67 62648705.15 48588969.96 69957000.25 83965932.1 56523060.68 53170214.35 59174132.53 75473785.48 72796384.48 33723640.98 50245011.62 55492588.31 52429007.71 50630745.09 64822071.83 3276482.312 3021289.658 64073278.28 55681473.17 54042411.2 61946859.2 68509213.74 44172722.07 42947227.89 54217957.69 68689395.25 65279157.08 59459647.2 52537669.24 86511401.88 61270065.34 181329722.4 46412854.96 73877477.54 54687230.58 26737234.36 25936700.79 0 0 14366460.65 21618490.52 16343785.15 15801010.39 42828517.9 44040940.76 40425885.14 55931240.72 39117330.64 51797713.83 49879536.72 54167940.9 37531905.24 24301324 32522899.19 44380905.75 41714542.57 40105414.62 113898364.7 121101969.6 205219643.8 38179396.52 44778698.08 45429043.28 43676796.78 40295747.23 46055203.77 31887244.63 37940799.77 69967384.94 30921491.1 64809339.12 37140887.44 34649296.55 50892019.05 74611683 35864591.25 60365655.3 78438009.01 57476549.15 40188637.89 30832044.57 31309315.01 15386372.43 15157024.38 24693560.04 32361920.03 C11805 Loxtidine;Lavoltidine M+NH4 Unique NA 377.2627 26.4 4 377.2686_25.1 0 0 9862963.699 10081723.38 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10403686.33 8678894.063 0 3279197.037 11253571.9 10778938.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10557619.1 10440926.76 2641298.26 2951336 9482195.593 10496813.06 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10443708.99 8359116.582 0 2412712.652 10219842.64 9967816.922 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9366812.59 10203993.06 0 0 C15157;C15346 3-Acetyl-5alpha-androstane-3beta17beta-diol 3-acetate;5alpha-Androstane-3beta17beta-diol diacetate;3beta17beta-Diacetoxy-5alpha-androstane M+H;M+H Multiple NA;NA 377.2686 25.1 3;3 377.3454_26 125352417 64619622.58 31307845.04 26338164.13 47648878.24 44827719.77 72679156.74 83134801.29 82067993.81 84384281.44 68108637.29 72955536.7 56358292.02 62831850.94 94925458 82299187.33 88561237.7 84474277.49 70164799.44 89296746.56 62369779.95 58461756.5 90892806.19 71772215.91 41147077.08 40447304.92 78449859.17 59016878.92 77548661.99 28634103.17 89707362.93 86934434.8 94461215.5 80260447.72 71912279.14 26570059.11 81090909.09 50093098.53 93666509.48 82681094.86 82199188.33 66458348.71 70056269.85 62597266.23 42993604.52 41696610.7 23706475.34 22274096.55 43866819.28 43269578.69 16564563.38 14543992.65 33597501.91 41245051.6 42799601.82 74665789.81 65172156.06 70400581.11 66997150.42 61037221.29 74131807.32 58026994.83 55686423.59 75866142.77 72025193.22 92343260.82 83858897.78 98875930.55 86671674.29 91346344.82 75158329.09 88240334.41 48154020.91 40476579.26 87853730.28 87638501.27 78772166.43 90168935.63 72088614.67 51880706.6 92537718.62 85139023.61 69872858.37 60537420.4 77135642.2 85949505.52 90370763 86011201.02 81542205.6 87215917.62 92156656.89 85277985.46 47569081.32 42603140.28 17836646.34 19839111.45 49739954.62 63294517.54 14914587.9 20140594.12 36361374.81 38154414.75 79062925.58 78895253.45 94833173.09 92443591.47 71103238.15 69336821.96 59757105.71 87603396.36 48876369.75 69421935.92 69097853.37 69302275.09 73988227.99 63800052.69 88732921.15 66838017.01 74249183.86 82617927.95 40513383.1 37359418.74 70968637.38 78505664.21 85590584.29 58092823.74 78402830.39 73793779.91 84890827.37 93973874.21 90726989 88824922.98 73140064.77 77027825.1 86943924.5 75117246.05 88591841.88 92936641.13 83623539.02 79620524.04 32790749.23 29778924.09 15301902.85 12388809.04 65404146.27 49590774.06 18740095.35 18860874.51 44098021.67 43504996.51 68342071.71 84927090.88 83318342.75 87468989.61 85269838.75 87161370.84 40279469 32598311.99 74642875.3 84752894.08 68495571.85 66893219.72 76109965.87 65982280.38 63373081.21 76425122.51 80106019.94 43804898.26 40839604.4 79489463.59 77252194.39 65393070.6 87871307.95 70054273.17 75476900.6 88366583.23 72121740.59 71721067.52 51606557.19 81996267.27 66453719.86 82542210.44 82784451.29 104917050.7 96453057.07 39396535.45 45520983.22 24110451.45 24332094.46 45725983.69 96021687.68 - - - - - 377.3454 26 4 377.8054_60.7 0 3525752.784 941711.6604 1001519.737 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2666802.691 0 0 0 1255980.354 1249125.802 3716516.161 4648052.162 883584.1825 968634.2882 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1032717.147 994285.0262 4387732.01 2708751.5 1308795.051 1167019.775 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1330243.371 1136788.515 3600981.433 4210017.103 1467120.2 1426092.615 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1227035.115 1093295.416 5495602.676 0 - - - - - 377.8054 60.7 4 377.9036_107.2 0 0 0 0 0 0 534168.6625 577019.6083 224896.1972 0 0 0 0 328433.0596 0 0 415231.3406 727858.2585 357722.4583 0 0 0 175194.4116 306484.6186 0 0 0 0 0 0 0 178116.4072 0 0 0 0 0 0 540707.0799 234659.7459 0 0 0 0 0 0 0 0 0 0 0 0 420878.7333 352785.2928 0 410212.876 677663.8059 0 0 0 495934.4692 684305.6715 476593.1269 445374.3382 0 229451.341 458495.2663 0 0 0 254979.2012 0 262517.2352 295846.9539 0 245626.9562 0 114754.1355 0 0 0 0 0 177727.0427 0 0 0 0 119218.447 0 0 0 0 0 0 0 0 0 0 0 180395.9953 632936.8695 0 0 0 0 0 367771.2838 0 0 0 0 0 0 0 0 0 0 101246.247 0 121478.0578 303645.9511 274851.2514 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137997.3793 184552.7476 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 443753.2838 257725.0173 0 0 0 246561.6266 0 0 0 0 0 389494.5544 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 377.9036 107.2 4 377.9089_52.5 0 0 0 0 0 0 0 792575.2263 0 0 0 0 0 0 0 0 0 0 0 0 0 0 456862.3562 0 0 0 0 0 0 0 679183.9517 510949.186 0 0 0 0 0 0 0 806345.1515 0 0 0 0 629244.6196 0 0 0 0 0 1821418.068 0 1146063.281 216691.7398 0 895436.4705 583005.1244 0 0 473672.3548 0 0 0 883144.2767 0 888557.7364 989296.5516 767828.0492 0 0 0 336311.6939 619433.1968 607289.0545 0 966178.3093 0 638176.9526 552413.7647 0 0 0 0 0 0 0 0 0 567494.1167 0 659731.9452 0 489907.7263 755263.0487 0 770888.7963 0 0 0 0 263472.788 218745.0028 0 655022.9601 668073.6484 673056.9606 0 0 0 0 0 0 0 0 0 850025.8821 0 0 812435.2024 0 0 0 829919.4378 0 0 0 0 0 0 0 739054.3565 791801.2985 0 0 913650.3659 494619.156 729101.5091 615864.9907 972013.3748 0 0 0 0 0 0 0 0 0 583358.6753 0 0 0 1814307.427 0 0 0 0 0 0 0 0 0 0 0 0 0 0 898040.6464 548119.7857 0 0 0 703131.6406 569825.4527 0 0 0 0 0 581970.7866 705891.2899 0 0 0 0 551716.2075 861800.0707 0 0 0 0 - - - - - 377.9089 52.5 4 377.9308_60.1 3053174.914 0 607121.1946 618499.0575 3547313.86 3404274.413 4846668.748 5270344.692 7025766.235 7865994.402 7497529.207 8223952.101 4906932.957 7211360.886 4793100.733 6161903.399 5286941.39 3325334.363 6128952.861 6501060.613 7654012.185 6380856.517 3195169.431 5516922.019 3588397.525 4552531.759 4018336.316 8691037.079 6233880.816 5415948.998 5425356.131 5531933.558 4058580.545 5318140.782 5056287.008 6316794.175 7336329.34 6226045.673 5857401.627 5467357.938 4704058.359 5508852.593 7838131.929 7797890.456 4809040.215 4709302.613 2591455.772 340371.0689 0 1104406.441 0 1184607.312 1902630.54 2228553.715 6949074.552 6000419.119 5203813.793 6853104.307 6331402.798 9919909.797 7056888.946 6811955.539 5945794.822 5576135.364 5956001.986 3916073.813 6454383.642 5912248.542 8126942.875 6496928.084 4607355.245 5343504.56 2556956.534 2821894.847 5056075.043 7299401.549 5085646.188 6422117.811 5310364.199 5968243.297 6128206.898 5815226.55 7367964.382 7275568.256 5143852.309 6748680.86 6888542.54 4796357.639 6021596.602 6209759.14 4678350.441 4843204.332 5033412.925 3715537.926 1626329.297 1387758.907 2037239.44 1968176.14 1726404.439 1680841.52 1673698.521 2950776.433 7997399.216 5053162.951 4713311.516 5028212.252 6006681.102 4956764.969 6534706.127 4749093.762 1618753.952 7041295.43 5893464.648 7531507.874 5687949.311 5742134.266 5114515.884 6159279.963 7638907.772 6673610.477 3106906.604 2917354.692 6671320.746 5334992.29 4326784.161 6258065.67 6195036.91 6133819.439 7369840.399 5362931.808 7838117.223 5943280.541 7246429.359 6456855.284 7584057.353 6208643.995 7067457.284 5758623.529 7153376.946 4187924.325 4115447.464 4077317.203 0 2105619.866 1803666.196 2255880.911 1838970.63 2100206.187 4028671.871 2697693.001 6172862.555 5391512.691 6389680.856 6364289.377 7471093.146 7110833.028 5309286.871 3379393.721 6356580.029 7690400.23 6355451.069 5322567.493 3318715.918 5209599.126 5314574.342 6667446.056 6716915.141 2492099.962 3056821.954 3988403.2 6015058.58 6501376.156 4096245.481 7806081.629 6247677.901 7550253.386 4937256.313 5375983.708 6262889.444 6648809.954 6464279.673 6423920.2 5763985.495 7780194.232 5387614.454 4106884.756 4241979.773 2221191.968 2390036.292 2386542.804 6773927.042 - - - - - 377.9308 60.1 4 377.9758_24.6 0 0 0 0 0 0 0 0 0 0 322922.2509 0 0 0 0 964738.6856 0 516137.1807 0 0 480523.2421 0 0 474024.1265 0 0 0 0 0 429014.4754 0 0 541780.1127 0 497727.3866 0 0 570643.9327 549774.9932 0 0 0 0 0 0 582108.8055 0 523096.152 1267919.488 350518.85 418507.997 1260258.741 0 213935.4271 0 187874.0898 230721.2229 3477168.996 0 0 2612411.546 0 0 0 0 0 110296.1012 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2392594.631 133424.299 0 0 0 0 0 0 178282.3854 0 0 123271.3027 203621.576 967325.1862 151004.604 882451.6837 1240083.89 0 0 0 0 137915.4071 74882.53026 0 0 116789.7278 0 0 0 0 135280.4721 0 105821.7331 120222.5144 0 0 0 0 0 0 0 6253089.707 0 0 0 0 1292137.352 0 0 0 0 0 0 148482.14 0 0 0 130994.2905 146373.5691 1574977.583 841692.5551 146333.0796 534275.967 39849.54993 97202.71202 0 996320.3431 3232.680955 27296.56173 0 0 0 0 0 0 0 0 0 0 0 2672876.208 2928762.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 377.9758 24.6 4 378.02_78.5 2658481.9 813527.9968 433566.1616 719877.8474 926595.5347 741781.6522 451226.4377 492529.8005 0 0 709429.9365 0 0 816860.3008 858540.5974 0 0 467522.7447 0 454231.0599 452806.9909 1088486.906 508480.3459 0 773867.781 642378.3687 0 0 0 0 0 0 0 0 0 0 0 359917.0682 405036.901 1025269.265 402715.3231 309262.9299 779132.3849 723269.6279 727120.3873 963212.4748 604439.8537 681312.3979 987490.3514 934259.476 595658.9457 854733.6882 493181.14 459672.4665 0 549342.9553 359634.0285 0 537236.1067 0 1847310.928 0 0 1073865.557 514067.9308 772734.3546 927808.55 489736.7921 516074.2553 0 0 597689.6312 409746.3282 416128.5344 739545.8277 395762.959 355677.7369 722458.6185 657262.3436 0 480993.7549 731964.2989 713471.0627 686128.9828 768985.1312 737430.7878 698168.9297 1364632.264 1073247.806 728781.3767 491463.8746 843473.4737 895292.8581 723333.613 567238.4391 634848.8118 1060165.247 853129.3099 618797.8708 473524.2672 265588.9537 322166.641 352908.7196 0 0 1064388.745 1360958.193 839473.0501 1167241.215 0 0 0 766245.7179 357010.8597 815929.5959 721142.8358 787778.835 621391.9171 0 0 218727.928 266257.4419 0 402278.2328 0 888572.4394 602105.1543 0 299562.1887 0 401016.4856 475159.6272 726017.9276 596038.8671 1434198.583 602950.9966 716967.8051 544143.5209 1000230.245 0 669303.6191 763523.8208 549298.871 589203.1364 1008433.745 863885.4604 646025.8357 721677.0314 233892.3111 329113.8695 307069.2291 0 0 763786.8519 647518.8686 0 0 0 0 157367.224 936005.2424 1049712.951 331328.821 0 0 0 0 259064.5027 230064.7697 319182.2451 0 0 0 0 709721.8993 997994.5196 1863950.175 0 763439.0496 1394838.853 475807.6897 782757.9039 579166.1821 702172.6444 514925.3426 659332.706 817830.6389 732730.0512 662625.0056 926439.9164 1625955.009 C10932;C11745 Carpropamid;Succinyl sulfathiazole M+2Na-H;M+Na Multiple NA;NA 378.02 78.5 4;4 378.0381_73.6 0 0 1150036.395 1176742.495 1444533.395 1191173.34 0 0 1576945.446 696000.7237 596613.7743 0 2145577.899 0 0 893500.6019 0 0 782497.6859 1607604.257 375989.2012 993704.9282 0 433948.0765 1333448.792 508229.0665 512129.2915 0 298909.0663 5706659.84 0 0 0 570025.1077 429132.2988 0 0 400030.2042 0 374087.9879 665878.6071 827275.4448 0 1013203.787 1222104.274 765091.8607 7097775.556 851665.6015 1661938.178 1649068.198 642063.6742 993142.6636 0 0 0 0 0 0 0 0 0 0 0 1036035.849 0 0 0 0 0 0 0 0 0 0 0 727730.1719 0 0 0 0 0 0 0 0 0 290223.9378 0 0 0 0 0 0 429301.3712 327214.9176 0 0 0 0 676234.6747 483048.4214 0 0 1022914.821 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 798651.7597 0 0 3152896.869 0 989602.6966 0 0 0 0 0 0 0 0 0 1010296.308 75736.57688 0 0 0 0 1377488.715 1159943.802 0 0 0 0 0 0 0 0 0 108993.0224 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 821394.6103 263101.6883 304890.0241 0 912766.4622 0 0 C18919 Furconazole-cis M+H-H2O Unique NA 378.0381 73.6 4 378.0608_67.8 1835224.331 1097167.985 1369225.78 1122523.365 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 919285.464 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1561350.69 274755.2352 1232872.495 877265.5822 1140341.574 1047323.134 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 519119.0654 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4261289.46 0 0 1051993.92 1077411.256 934871.7963 668023.3742 705801.2392 559468.7349 1132756.165 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2822450.109 0 0 0 0 2947867.543 0 0 0 0 0 0 0 0 0 0 0 0 526996.5894 408677.2473 389488.969 546707.273 580271.9785 728594.9899 0 0 1803167.928 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2240915.1 1089275.013 443584.1265 620088.1553 C06921;C10541 Clorazepate;Clorazepic acid;Wedelolactone M+ACN+Na;M+ACN+Na Multiple InChIKey=XDDJGVMJFWAHJX-UHFFFAOYSA-N;NA 378.0608 67.8 4;4 378.0673_86.9 0 350744.7042 274852.99 2024083.408 0 0 0 0 0 0 0 4261160.596 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1886467.648 1100321.165 0 0 2839414.232 700470.6096 0 0 1075291.198 0 0 0 0 0 1311084.679 82199.85045 157327.3675 0 196327.876 316068.5006 0 0 0 0 0 0 0 1711923.712 0 0 1614728.75 409412.8854 689925.2849 0 0 1768544.864 2095439.039 1082428.438 0 90615.26958 0 0 0 0 0 0 0 0 0 106038.3475 298411.5896 630717.5694 0 0 0 0 0 0 0 0 708237.4283 0 0 411996.0499 0 993523.678 1688787.74 2113597.069 0 0 0 0 969284.1603 0 0 0 0 0 933584.9682 0 0 0 0 0 0 0 0 0 0 0 0 774876.046 360284.041 0 529678.5179 0 0 576260.2294 0 0 427265.6678 0 708315.6072 421941.6856 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1484086.426 0 0 0 0 0 483653.8727 0 0 0 0 0 0 0 0 0 0 0 0 0 337462.0046 0 0 0 0 0 601079.7741 0 638625.8023 275412.8985 285707.5224 0 0 4843774.054 0 0 0 - - - - - 378.0673 86.9 4 378.1069_71 3166762.604 3986094.354 3312539.473 3403786.68 876587.7191 942544.7718 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 842004.9471 749181.275 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 678214.4904 825164.0401 3452254.338 3442537.501 4243612.312 3571338.575 4419553.804 4489946.244 0 527789.1605 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 441274.9379 505657.2256 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 831490.6184 820760.4765 4185296.911 3171318.367 3488842.051 4346666.689 4557299.134 4306609.448 387679.6414 377337.8944 0 0 0 0 0 0 0 0 0 0 0 2380843.737 0 0 0 0 0 0 469495.9642 382124.799 0 0 0 0 0 0 0 0 0 0 0 224706.71 0 0 0 1084209.092 0 0 729769.8322 742778.0971 3693700.334 3859094.638 3950201.245 4873284.475 3340580.404 3248837.341 447164.0301 880769.9432 0 0 484190.2041 0 0 0 0 0 0 0 0 0 0 0 0 0 0 608732.9586 529932.3344 0 0 0 0 0 758393.7263 0 0 0 0 0 403447.3995 0 0 0 0 899938.0651 885953.4353 3300155.123 3333993.98 5123006.284 4017088.966 C09358;C11341;C12767;C17372;C17377;C17397;C18971 Chlorochrymorin;N-Acetylphenylalanine beta-naphthyl ester;N-Acetyl-DL-phenylalanine beta-naphthyl ester;Dibenzthion;Sulbentine;Epithienamycin A;N-Acetylthienamycin;Epithienamycin C;Crotoxyphos;Crotoxyfos M+ACN+Na;M+2Na-H;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple NA;NA;NA;NA;NA;NA;NA 378.1069 71 4;4;4;4;4;4;4 378.1503_101.2 1299838.128 0 0 0 1100330.358 1488210.277 131893.6675 285790.0994 387511.8077 609822.7579 611787.8606 0 374555.7894 549878.8455 184184.5029 493397.1028 115833.192 204321.2788 296403.6225 245707.0961 546767.7897 924203.4334 604155.7371 446115.8614 1578070.174 2063896.836 274336.1259 498046.6691 523554.2243 0 194613.0343 488478.2682 478996.6906 443037.9142 574241.9526 0 397066.5484 582774.2611 297146.1361 458042.3857 451868.6636 773817.2134 697690.694 661721.9619 1058235.136 1613555.705 0 0 0 0 761121.6958 596998.141 826049.1034 586907.403 424039.1746 365446.324 457095.2391 341261.1176 438103.9601 377421.4925 376630.7176 440078.8802 689257.1401 491118.7349 487703.4747 340807.5171 431523.5829 605015.6883 0 443381.3167 0 585349.7723 547827.155 558405.7872 579184.379 503735.3994 518343.1223 444836.7864 407032.3258 489719.8932 413888.4945 454895.536 556362.5677 495161.6583 492295.0991 0 539314.5087 435009.1598 479975.8398 702684.176 451031.5744 530046.534 1171353.206 1203410.715 687549.2218 2346950.836 0 111659.3425 458227.9377 305554.5945 542494.0398 625298.1326 620687.2542 465484.5866 1914128.705 517548.8469 605826.5483 601798.5436 739182.3891 0 516419.7703 450912.1008 628200.9208 765179.4568 305108.754 356643.5386 329172.5596 921517.6344 756368.7997 689441.2601 440198.419 521271.9044 618919.3326 400021.308 363172.882 504996.4752 531767.491 975645.1132 573802.5923 314177.3938 504001.2151 370033.5499 186667.6604 361162.4181 0 529328.5571 461284.1645 479006.4844 923431.596 709990.453 1535138.243 1977460.891 241214.6024 228065.2033 0 258235.3362 0 0 483114.0047 437121.6889 454880.0196 276023.0112 921264.2129 464058.1797 726264.6615 506517.0175 0 781805.2457 325247.4309 440144.946 1031865.298 791392.1112 837156.546 722484.7971 0 423009.9836 459696.1876 396281.2824 398675.3551 646553.8825 309529.9838 593071.6298 516701.8725 411259.5701 554515.8496 739997.27 865824.0867 419556.079 604052.4822 638664.7572 1015146.443 468403.2525 519580.2585 677725.471 733287.2044 548338.7401 657142.1557 248473.198 111785.8141 0 1901387.443 C07503 Tiagabine M_[+3] Unique InChIKey=PBJUNZJWGZTSKL-MRXNPFEDSA-N 378.1503 101.2 2 378.1573_94.6 0 0 323342.5875 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 450070.6763 497268.5402 0 0 0 0 0 0 0 0 0 0 0 1316954.31 0 0 0 0 0 0 514747.3049 472230.0924 0 375339.3358 0 0 342128.044 0 0 373302.6237 446026.7799 386492.7928 353563.9224 0 0 349159.8998 422428.4131 461852.9766 379532.8491 466256.434 765766.418 707155.2808 0 576557.1934 0 0 0 0 485167.5597 490911.3807 0 0 0 295289.6981 0 329320.0791 223540.079 0 0 232822.5887 542509.4825 344381.0832 199271.1505 355774.6829 234540.297 447217.5809 447874.6305 356604.6009 434696.969 428157.9034 384918.8497 283524.6684 0 593859.6316 397602.352 0 916333.7987 0 690262.8302 312637.4046 583232.091 434438.5395 0 529946.2148 546256.7108 649810.1259 767601.1128 1119883.481 1011726.727 911894.0989 0 929341.5852 0 0 0 0 319663.2661 179898.7269 486347.6441 118490.7094 219934.8752 217027.8378 527272.2094 535227.3727 0 0 181052.7242 271230.8951 842642.7364 868154.5446 984351.3657 0 0 529122.1742 411431.9448 347870.0673 309060.6972 809616.6493 679467.9379 481351.3046 278776.3159 347496.3653 820875.2961 1016358.87 746092.9119 286157.8047 1201017.158 631490.9724 239671.4483 602659.585 529496.9259 626828.7953 751692.1432 646808.5545 666477.5953 0 0 0 0 C00757;C03717;C09403;C09467;C09576;C11563;C14940 Berberine;Umbellatine;Oxidized Renilla luciferin;Elephantopin;Goyazensolide;Vernodalin;1-Benzyl-78-dimethoxy-3-phenyl-3H-pyrazolo34-cisoquinoline;23-Dihydro-2-(4-hydroxyphenyl)-5678-tetramethoxy-4H-1-benzopyran-4-one M+ACN+H;M+H-H2O;M+NH4;M+NH4;M+NH4;M+H-H2O;M+NH4 Multiple InChIKey=YBHILYKTIRIUTE-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA 378.1573 94.6 4;4;4;4;4;4;4 378.2639_21.5 3291499.119 23488312.85 11289952.34 10545861.41 1462980.445 1226432.261 5657305.964 5346305.377 5718969.095 4496374.48 4157218.16 4688830.734 2529222.66 3400068.969 4923346.848 6272843.114 2891899.052 9378977.133 4233883.151 5483269.985 3735237.85 6171345.91 6686278.811 5818991.122 1293224.8 1001487.141 3460404.262 3966476.823 5855269.785 1343673.372 3509957.56 3751326.025 4255610.892 3723749.304 6485143.804 961085.4728 8003781.385 3783761.735 5184901.698 2534702.757 3886998.471 4862715.805 13611209.18 3818308.357 1581945.748 1718788.703 9172599.628 8784766.733 21603142.73 20536374.67 7648147.026 7601554.628 646140.0038 1042971.884 2595682.971 5587406.613 4357457.251 3630716.723 5102102.031 4803481.854 3271184.96 4328652.462 2344095.806 4430853.202 7913037.799 2741108.451 3508318.891 2546889.336 3213219.961 3600348.259 10114539.23 5026901.181 844739.9147 658056.4259 12776333.16 2892272.294 2210072.241 11777975.39 3351704.322 11973840.32 3161171.95 4934774.713 10776331.2 5017653.481 2499315.251 6443882.431 3540624.773 8757492.461 4565533.261 9133822.819 5355926.769 6546253.248 1910546.103 1881024.973 7529371.815 8248589.846 23492845.23 16051770.39 9485970.484 12137602.31 0 0 4384865.475 5852484.39 7170774.086 6529471.228 3212514.07 7202932.902 7804885.645 5028538.795 5217556.638 5622693.257 6877248.058 8422316.875 2220747.185 4380801.121 4487905.59 3219223.195 3906053.286 5179345.96 0 0 5151006.82 3158277.185 3788159.175 4938034.742 5997326.791 3134798.838 3772655.996 5002046.639 6714795.999 5314067.207 3840948.642 3623813.44 8853038.319 5045803.209 24237051.41 4000993.425 7602232.259 4364952.249 1833024.706 1470757.081 8848126.345 8285598.693 15431010.19 12200952.35 7370913.1 8084259.286 4332347.51 4467417.308 3758994.168 4831538.992 3246194.392 4348929.792 4458055.324 5335353.902 1754328.116 1063512.752 2951256.766 3918065.355 3224543.889 3424032.512 14117162.25 18369412.59 24388323.96 3457484.62 4270419.131 4369385.757 4570529.997 3810362.655 3800966.693 2270438.283 3133960.648 6075615.935 1771709.565 6015451.562 3497387.904 2228745.158 5451602.292 6979866.584 3463137.473 4955012.172 7627107.44 5362347.532 3550819.454 2756803.229 2613958.826 7910780.638 8021857.472 13414466.65 1553060.042 C08693 Karakoline;Aconitane-1814-triol 20-ethyl-16-methoxy-4-methyl- (1-alpha14-alpha16-beta)- M+H Unique NA 378.2639 21.5 3 378.289_26.2 13817655.78 0 0 0 4073187.712 3597997.86 1769854.823 2401987.982 2115741.725 1463923.422 2054677.247 0 1702793.31 2448938.741 1744982.795 1299385.41 2942457.573 0 1163576.047 2054456.742 1985892.763 0 3980553.223 0 3808261.603 3710016.72 1295925.466 940180.0078 1813913.35 0 2140114.641 2646106.588 3079369.695 840488.6591 0 0 1613635.099 3918927.099 0 1793314.219 2825971.445 2609668.433 0 1389465.776 3124684.05 3531764.699 0 0 0 0 0 0 2856239.88 2929958.088 2932036.557 2502949.26 2351844.045 2408153.33 2256768.326 2512615.454 2877977.252 2597466.891 2472121.408 12362257.89 2936929.343 0 2633737.597 2437209.364 2267188.089 2587430.627 0 2542096.302 2778965.536 2667543.536 0 3027080.008 2518828.663 0 2029307.599 1719979.866 2029031.353 1948801.306 0 2428297.297 2248945.483 0 2466797.185 0 2470596.924 2600178.245 2172980.278 2032554.845 2667420.055 2795003.488 0 0 0 0 0 0 3076778.264 3879414.312 3141422.626 2460606.086 3207223.019 4602862.141 4204374.926 2321922.437 4190461.003 2853926.2 0 2405172.776 1585433.333 0 4507886.64 0 3487394.734 3512964.595 5237775.716 2429535.12 2395066.145 4502276.076 0 3425648.241 2458917.032 0 4934205.594 2045716.796 5640751.21 1481712.309 3780518.165 2501164.132 0 3618186.472 1279788.238 2025183.376 0 823399.4621 3620717.456 2851674.706 3683132.821 2742841.526 0 0 0 0 0 0 3994956.182 3169239.129 2128373.544 3027896.897 3039276.859 2710856.828 2672372.338 2890805.005 1688013.191 10292666.23 510081.9986 2408502.607 1830377.221 2123458.522 0 0 0 2026580.501 2476861.536 4085947.536 3514601.303 3673722.573 2865399.646 2465600.613 2315802.416 1016090.283 2683684.925 2981335.916 2651643.32 2629960.786 0 2423818.998 1239515.015 3345315.835 2946240.701 2945027.354 2618783.25 3616295.248 4019658.186 0 0 0 0 - - - - - 378.289 26.2 4 378.3471_26.4 13584356.17 6758375.609 0 21681395.14 5094180.374 4580715.124 7057063.684 8932124.012 8030936.652 8696046.568 6181051.911 6797028.899 5901758.813 6162445.745 8817158.079 7816766.336 8151345.667 7942730.587 6333935.87 9316370.137 5419252.692 6405857.71 9335230.182 7074351.437 4252915.936 3820031.055 6990831.613 4914663.62 7409097.801 3634291.466 7807787.861 8206738.726 9866165.67 7420829.519 7402763.345 2422682.449 7573992.931 5384770.158 9427917.892 8022309.558 7924235.509 5857591.845 7003194.965 6294979.417 4474734.859 4017055.342 0 14255303.71 4212982.062 3009002.591 0 0 990722.1633 3263921.138 1958521.524 8350817.253 6679297.386 7191098.024 6436475.769 6529279.092 7242083.678 5286564.544 5060741.555 8295681.45 7970038.97 10726765.18 8810130.161 13793354.39 8600290.774 10176720.44 7594186.943 9398657.408 4130633.248 2625054.396 9214509.351 8187189.721 7948840.054 9632655.353 7788850.043 4249294.173 10333210.04 10105671.12 6429987.067 4881028.101 8390845.324 9256711.237 9906549.886 8989276.244 8092696.051 9725778.43 10738446.68 8164120.373 4051030.9 3677976.848 11468734.39 8526176.938 2692993.657 5499942.805 8483812.422 21527139.05 4203624.125 4572993.869 8296102.731 7221358.905 8974315.313 9943213.68 6876676.964 6073165.687 5277895.996 9279416.754 5957485.793 6690122.071 6516648.002 6995483.223 6790373.233 8381109.263 8499084.514 5264455.782 6695367.488 7501759.998 4064101.337 3867169.531 7275873.127 7246541.38 7545797.288 5474895.611 7871755.625 7388503.96 7384213.982 10416841.8 9974902.153 8903122.287 6306191.898 6304175.578 8316705.68 6817492.013 8515163.881 9179156.438 8421058.309 7932536.138 3747884.197 3232197.475 0 10294284.65 6606143.195 4665001.218 18900656.94 0 4691667.995 4635977.848 5802514.29 7553409.884 8390411.223 7867556.682 8949110.281 8321329.388 4080726.805 4394949.474 5804226.145 7918402.594 6298368.354 6257791.603 9974599.962 5493968.793 5854553.772 7238307.311 7409499.739 4452741.341 4083864.112 7205675.315 6160624.436 5961583.157 8836042.764 6011828.343 6268320.235 7833048.28 6392531.235 5619756 8465599.837 7768876.697 6575972.69 7830381.635 7935277.441 10172017.41 9210580.086 4139912.265 4889348.855 17811059.39 0 3951047.854 8685961.794 - - - - - 378.3471 26.4 4 378.6736_58.8 0 12798331.06 6818082.06 2000397.327 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4704891.426 3394204.905 10535990.22 14128007.57 8088316.985 9615476.19 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190987.5434 0 5519058.27 6999442.217 18345980.8 17602351.48 7943599.094 6361220.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4838541.383 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8103575.846 5821574.655 16572281.29 15053243.18 8547636.902 8241859.518 0 0 0 0 0 0 0 0 0 0 0 0 569513.7187 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2504878.437 0 8253123.393 7273331.698 17843565.73 0 - - - - - 378.6736 58.8 4 378.7273_54.5 16507395.87 11198304.66 12142457.94 11760549.43 29432287.35 26839910.89 21758070.99 28273234.44 25794511.41 29239384.65 26667818.08 25005365.07 23950190.94 25145221.41 25470205.92 28888922.8 27510602.28 24190464.57 26855011.84 21696500.94 21905455.77 33394306.71 17189810.51 22191125.98 26031983.64 26679951.29 30826322.35 22259308.66 29378686.11 28107324.45 25176998.89 26788950.3 22768172.23 28980614.06 24753572.08 23622893.19 24485953.19 24658371.23 23168519.66 27379115.39 24798109.33 27766325.06 31072608.43 28420967.11 25685148.06 25809733.08 11196712.95 9524650.69 10968591.76 11044744.4 13376786.83 11928908.23 20674483.14 21524945.69 26174207.22 23520774.94 23475404.91 28957486.14 26324494.21 30959213.94 29083170.75 31625728.3 32844764.19 26477010.26 24512169.9 20680761.49 22752886.52 23614816.4 22891089.16 25686192.15 23801347.57 25570067.44 16846160.88 18874193.54 24939407.91 34627219.11 25479808.23 21899068.31 25205836.27 24601627.35 26302473.02 29124201.79 26263328.85 27044034.94 25773629.74 27257750.75 26388810.61 24908961.22 23035186.1 28665499.02 35232224.49 22536560.79 23125315.17 22662830.5 12231280.43 11226197.22 9058513.701 10045976.01 11634723.96 11859145.24 16376129.94 16871502.22 28523727.11 25757678 30468642.38 24688310.24 23830803.82 29320397.88 28027860.13 22605362.27 27315247.5 24268095.95 30408445.45 26183374.12 22504190.13 25102026.19 23819729.31 24699611.17 24712960.2 25195418.19 16001444.92 17353235.42 26698735.12 25482295.19 28914070.52 25943906.7 27306902.67 26633132.73 35803564.33 26360161.76 31633215.14 25028999.03 27731861.94 24300301.63 30782022.52 23109833.3 24902062.61 28348771.55 29000384.42 25780074.88 20950499.48 21772648.16 11730964.22 11491808.29 11026924.16 11335689.13 14006685.41 12818915.93 17048383.15 17411754.36 29584626.31 27079959.77 19895126.53 20663704.15 26966338.97 26026500.45 25324652.06 25129623.25 23203230.94 24037710.47 29299116.59 30836521.56 26143526.33 25830854.1 25889154.03 24687745.26 23499774.79 16566659.96 16665440.91 32107836.24 29031548.28 25839690.81 19055974.7 24836371.13 28285151.25 37883950.86 26346795.63 24267258.1 38155281.41 24727927.16 25462692.15 25241158.97 26898381.77 28386294.74 28697345.81 24049261.97 23191595.18 12834809.14 13196674.91 11238276.57 23095529.7 - - - - - 378.7273 54.5 4 378.7899_26.2 3881243.597 0 0 0 1410940.458 1181643.666 1866808.215 0 1783930.041 2706333.337 2280961.812 643680.568 0 1893681.954 2584205.084 2137439.003 2468814.492 1213850.203 0 2237016.912 1488436.456 1596634.499 2328833.773 1790123.454 1236557.857 2125232.426 0 0 1012733.694 0 2518445.263 2602379.16 2241285.686 0 1865875.937 0 2287051.663 0 0 2605978.712 2057585.981 0 3673776.147 0 1012297.597 1512618.014 0 0 0 0 0 0 0 1614946.001 1933870.977 2852689.6 1670211.544 2426996.745 1616721.359 0 1995192.564 1825498.746 1368612.083 6168472.775 1262788.852 2255341.081 1561414.33 2069508.561 2036211.777 1928661.621 0 0 1705606.144 2429875.449 2026068.777 1998686.608 2148201.021 0 1690804.915 1350806.304 1823237.368 1940003.543 0 0 1894242.038 1858291.844 2022470.522 1274834.644 0 0 0 0 1697863.569 1692424.155 0 0 0 0 0 0 3520410.573 1200820.329 2835746.108 0 2250318.578 2235864.888 2338751.095 3940301.036 0 3165299.026 0 1303509.747 2140178.678 0 1093803.712 2276048.368 2444222.697 2766416.358 1328404.79 0 1563721.016 4646492.267 1896748.384 0 2883913.99 0 2391821.893 1459458.209 335402.9734 2036386.332 2344247.121 1420638.821 0 0 1338347.308 0 1311909.387 0 2360298.302 1013140.504 788382.1778 1052140.205 0 0 0 0 0 0 2810004.646 1592032.75 1298655.275 2386108.485 1377234.549 1005888.249 2247137.586 1160118.622 0 0 2455495.785 2922988.073 1912278.421 2244950.921 1578909.847 0 0 2493933.094 1888483.148 2104074.699 1906603.227 5276638.931 0 0 2055959.912 0 0 0 2315648.531 0 0 0 0 2223495.507 0 2062913.087 1594445.421 1089848.268 0 0 0 0 0 C18749 Naled M+H Unique InChIKey=BUYMVQAILCEWRR-UHFFFAOYNA-N 378.7899 26.2 3 378.8626_70.2 0 0 0 0 0 0 0 361168.7034 0 0 2806214.642 0 352650.0341 0 383123.2411 711081.0313 921849.4999 402418.1291 0 0 443337.8693 0 0 0 0 0 0 0 0 0 0 0 0 499137.8966 0 0 0 0 0 0 0 0 1034729.453 0 0 0 0 0 0 0 0 0 0 0 0 551357.3101 0 0 0 0 1594551.626 0 0 1323296.467 0 0 0 0 0 0 0 0 0 0 0 0 0 0 607924.1626 0 0 0 0 0 0 0 0 0 0 0 0 518237.3066 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 693077.3279 0 0 616210.8931 0 0 0 0 0 0 0 0 0 0 1817166.576 595505.6199 0 0 0 812868.2361 0 180229.1606 0 2328713.205 0 0 0 0 0 0 0 0 0 0 0 0 0 0 762380.9334 0 0 0 0 0 0 0 0 0 894921.6095 0 0 0 0 0 0 0 544008.8648 0 0 0 819926.2556 0 0 422173.1916 0 0 0 0 0 0 0 0 635083.2482 0 0 0 0 0 0 0 0 C18677 Chlorethoxyfos M+2Na-H Unique NA 378.8626 70.2 4 378.8994_64.1 11780490.56 62996175.98 38867448.33 38288780.23 9815137.994 8973155.234 7577555.826 7458303.354 6966845.495 8918817.875 8203837.95 7551490.593 6475945.218 5849087.937 6588695.71 8456851.741 7555954.559 9581578.181 8376845.747 6695698.703 9887008.999 8894185.186 8666641.602 8303297.667 8586754.563 8269281.352 7361135.097 6678834.462 6704929.243 8727389.752 6418183.913 7931525.305 6454942.288 7000410.701 9135165.245 6325403.461 3673582.538 8283142.19 8750917.721 7872423.919 7854315.881 7485401.985 7507473.975 7595165.632 8433801.373 8449249.371 33091914.93 33149805.12 52278592.45 62873804.17 37044387.32 40109785.04 10111538.4 7543110.228 10453027.11 11173015.97 5571785.908 9177848.62 8405237.351 5894349.204 10645239.59 7756172.071 7920143.925 12021552.17 7482046.968 8260081.395 7876490.519 8143762.045 9388835.666 7444219.103 8805251.025 7525480.635 8626092.136 6042761.67 6730221.117 9787139.477 8273319.752 5531762.425 8578531.131 7427244.839 8243759.634 8928440.91 5551666.77 7728152.242 5755617.947 6318234.526 8382307.187 7569941.633 8931006.056 6691642.185 6991755.068 8035766.613 8471676.078 5923641.891 31271198.51 31672151.9 51425775.04 58147998.53 37181058.5 36394432.63 9832959.242 9802448.128 6279496.474 7764458.3 7780942.467 8850729.607 6939883.933 7395816.369 4925040.948 7655483.699 9939617.104 9973623.042 8893217.107 9262537.218 6549640.883 7670161.715 7569572.967 9212008.5 8391672.861 7315320.397 8327216.192 5761509.548 5926678.605 7651904.668 9245475.509 6766729.112 7752565.71 9186804.525 7309142.428 4772937.637 6498582.273 9510296.76 6488633.444 5855444.245 5388904.105 7886130.597 6822781.032 5968824.756 7294138.673 10231364.69 12558701.56 6985462.471 34053126.73 31032320.28 55648800.75 53310856.69 37652898.45 36607954.4 12101533.13 7413063.584 8529549.161 5721575.977 7158775.584 8573746.375 5947805.98 5670104.834 8430519.47 7794660.568 9655360.004 5584829.497 7742163.162 8482205.588 6134974.818 8538207.378 6635464.019 6163245.417 6198425.203 5652749.673 7589086.202 5819831.131 10830705.25 6706139.728 5732796.489 10010083.72 6837946.559 6486278.316 12501982.98 7103724.973 6154697.849 6745696.043 7280519.757 5957161.675 9702754.95 8364038.116 7018344.521 7298099.376 7759210.089 34596038.08 34319622.03 53317036.38 11309053.76 C17103;C18926 Costatol;Phosdiphen M+2Na-H;M+H-2H2O Multiple NA;NA 378.8994 64.1 4;4 378.9001_11.3 33873.47414 319829.3481 121511.5125 281721.4543 229034.0682 78707.32096 173162.3106 173229.5701 65753.92659 160941.4234 148298.8924 232142.702 148563.4089 211607.6324 120087.193 172269.8501 120085.4974 103952.8185 200644.8941 60255.60124 208060.9639 418588.3825 167610.8559 334712.9214 276786.0743 531772.0429 262122.3662 276553.7746 371700.0114 315185.0492 192522.8818 184373.7397 579290.0537 465729.966 336627.8398 355943.1945 491502.2357 267340.3493 411981.1227 446480.1752 566794.4763 496029.5369 489676.6198 509964.1291 455440.9534 341264.791 993504.7662 1175163.151 1478176.946 352626.3308 381664.8281 368617.9898 328679.4034 286273.1655 296135.2322 274300.3849 288915.5285 301360.5256 304029.8725 328858.2138 283603.6478 320496.1389 332031.3721 2570687.385 276682.4738 265059.6287 288067.9298 317836.8683 281202.7727 266062.8113 262132.3987 271320.5536 288524.9465 307972.2399 279059.2684 297744.6963 281121.8213 292165.5394 259053.8545 265550.973 268812.2556 273807.3328 300023.4612 285535.3806 277553.6407 265379.5063 284138.5419 282829.3152 312462.8224 314694.6218 305272.6643 281041.3823 258422.9801 269315.3839 299335.2035 342517.9942 372842.3209 1089183.18 1073486.633 692556.1725 577096.6788 275150.2227 401707.3413 785764.0606 304556.0368 345927.7985 462221.5049 367290.3186 327393.445 0 92298.20332 280109.5248 206953.8866 153490.1184 115294.2973 336764.8056 312881.8508 320621.862 395659.4842 472383.3284 293188.4977 535178.4151 450460.9589 555205.4532 159269.5444 158339.6752 159686.28 0 266474.4101 0 0 37229.03903 138767.9318 164901.4073 235295.616 232328.7847 330857.8379 435139.6222 252990.566 388889.3843 336754.4243 377247.4819 462093.963 941108.5635 778872.351 860023.6304 691762.202 799734.1407 407078.5282 385832.0821 315675.7643 118526.2381 439610.3866 580814.193 452885.8054 466452.0923 136403.2885 349408.2278 111975.8579 324100.6286 372999.4982 387434.2641 367154.6283 140980.8532 555653.7469 230207.2625 328762.7719 232977.0432 403632.1178 475723.4313 83665.37082 144460.9575 0 224169.8557 252040.9461 204676.8706 340848.5877 231420.2449 492171.583 143269.9793 224322.5099 135920.571 204953.2985 286598.5678 338806.3214 159756.6383 88399.71548 706038.8125 989332.0949 740542.7989 685292.9624 C17103;C18926 Costatol;Phosdiphen M+2Na-H;M+H-2H2O Multiple NA;NA 378.9001 11.3 4;4 378.9252_69.4 46819271.08 4820845.636 12873788.92 14879327.6 60207217.79 61286554.32 57617285.77 79792337.58 80154005.55 115615402.9 106937427.6 113728128.2 79227914.65 92429105.57 71007919.42 89255889.08 62306409.2 58239459.61 85966587.34 102031818.6 99063507.92 86134009.69 45341765.05 77046441.03 57535572.2 60553333.92 62289560.64 120410699.6 90617490.63 85086677.11 83820488.64 69640554.94 62068883.76 69929692.04 75666830.58 97588444.46 114284005.4 73953594.64 74472580.08 72954566.97 71124680.7 71704492.74 106977756.2 94601395.01 57716077.49 60808482.77 13332314.32 14506162.17 2491322.455 8083597.436 14126653.44 14376456.68 36337140.42 41960143.77 78364147.79 79428589.08 71425800.5 72978897.18 73391068.08 137523504.1 78481792.36 83417189.95 84440777.29 83209374.58 74593505.06 64505917.43 90876565.25 83752515.58 109216463.5 93954573.21 70768893.64 70553421.31 38885839.58 41139812.54 89054563.58 106077847.7 66787452.63 92703262.48 93182325.5 81914402.94 85345116.37 79518408.68 101904472.7 91881054.95 77473788.15 108434032.4 87647371.69 67649996.19 79361163.32 88352707.12 72049647.7 75972532.74 55543698.76 47735253.78 11481412.81 12670142.98 6737114.9 8544601.184 18085593.26 16733250.9 40148727.07 41425351.24 110471164.3 74619786.89 71173721.26 63419355.37 84887725.49 69860273.52 93205332.61 50261252.54 26888924.04 102186664.4 91757646.16 98577302.49 75429900.36 71392667.51 70426555.32 100405660.5 98753374.07 100370368.6 42220091.52 41092667.28 98208011.84 67882325.69 77742364.22 92283793.8 83560218.7 61998696.36 100123786.6 95148161.2 93037301.33 78921667.33 94795473.37 74364379.2 114643257.4 75493196.47 105711804.1 76525337.36 100194760.9 59750254.84 56500436.31 54247047.87 16976901.01 18147159.31 9041320.87 3855884.163 18180200.98 17223312.95 44982219.61 45089856.99 86404642.07 72332698.55 66160828.26 77238385.09 89479038.06 75219872.94 67929505.58 66116849.97 84948865.33 101422166.3 83517656.05 106049026.5 87743653.29 68194184.07 79555851.1 73630332.23 76905143.45 37575800.74 43662951.08 78681848.89 81966336.71 97125432.2 54648179.89 107870971.6 98611940.59 112890357.2 79813091.32 78518094.74 101122600.8 101075159.8 100589062.4 88922656.38 75068258.05 103495042.7 86069890.04 58137648.17 63905897.72 18157122.64 20583065.75 3154757.29 61971263.5 C17098 Lanosol;23-Dibromo-45-dihydroxybenzyl alcohol M+2ACN+H Unique NA 378.9252 69.4 4 378.9466_61.1 0 0 870752.9905 0 7415809.302 7244986.665 3049644.542 0 4478899.545 5902126.743 6662911.447 5921540.63 6630158.007 8473703.822 5456083.27 5879627.564 4960064.4 1788040.473 0 6257917.191 7065544.674 0 0 6224810.926 7983784.811 7581812.566 52779131.94 9020334.877 2036871.217 4567976.575 0 2418747.854 0 6574254.511 4398492.387 0 7759423.695 0 3201644.347 3766124.575 1518930.397 2040668.805 2575674.979 2972815.355 6334951.639 7453093.366 0 0 0 0 13332885.77 9597441.494 8967795.594 10403046.31 8859606.719 0 1898398.55 8946096.869 7730972.825 22211448.72 5378156.524 7045303.661 6244194.335 5430436.991 0 0 0 8258733.185 3229443.621 5566537.573 4881589.709 5906359.465 6202556.488 8609023.115 2435541.936 4693328.876 0 6779147.787 4015803.051 0 2696730.641 0 9250882.875 0 0 0 4032587.442 6751295.805 8921943.273 13909100.34 4721324.811 11907955.31 11317570.49 8921708.965 4401813.411 5754658.281 0 3041571.437 3648455.681 3533072.72 4259753.168 4577015.404 5207164.283 3242259.607 4308566.683 3405302.807 3943358.699 0 0 63493168.07 3214873.482 4364215.798 0 4476532.58 3920630.106 4231227.688 4632092.076 4263726.015 4054753.022 5232654.187 4168402.502 4180740.56 4472282.79 4292627.295 4106810.98 4857389.981 2734813.851 0 0 6325049.306 4668043.892 4263225.126 5174749.824 4059011.466 5519889.169 0 5000371.591 4729351.78 4545106.651 3745944.06 4797236.617 4593770.274 3535075.025 3418342.859 2875391.215 0 0 0 6111116.434 5012247.685 4846439.515 0 4703673.229 4484632.231 12912411.15 0 5649695.508 9195065.038 7071489.86 5506196.584 7366885.961 5644316.18 11611924.49 2396691.753 0 11054003.5 3992012.342 4743707.745 4865809.088 0 0 22174812.07 0 11930940.61 0 11487539.15 9307238.427 8621788.865 2487924.817 11156580.76 0 6506564.047 0 0 10266855.27 6671215.391 7458203.976 0 0 0 0 - - - - - 378.9466 61.1 4 378.9577_69.6 1714081.097 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 529045.4853 738839.4148 671570.9546 698709.8614 2192218.188 1573814.429 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 617087.3533 847901.7859 431185.8465 1568569.268 1455350.572 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 446036.9934 434441.5572 1212800.31 549748.4967 907682.3257 1295737.77 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 839464.0201 459635.6991 537430.5834 1881733.296 C10934 26-Dichlorobenzamide;DCB 2M+H Unique NA 378.9577 69.6 4 378.9906_62 0 0 0 0 830883.9409 0 0 0 0 0 0 1567927.531 1368279.981 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2841464.69 1318625.631 0 5441995.45 0 0 0 0 0 0 0 1143684.225 0 0 0 0 0 0 1769083.686 806914.1811 0 0 0 0 913896.5447 0 0 0 0 0 1629752.754 0 0 0 0 1439622.424 2043643.271 0 0 4648037.044 0 4993560.899 0 4135318.604 0 2218615.32 0 1061187.635 733090.9259 0 532500.9141 0 0 3545322.414 0 0 0 0 0 0 0 2695215.966 1176845.308 0 0 0 0 0 577176.9537 0 0 4185900.178 0 0 0 0 0 0 0 0 1580763.547 1816541.738 0 0 1031577.767 0 0 0 548566.5935 0 0 4306487.645 0 0 1330759.39 0 0 0 2443338.249 0 990814.6265 0 2940877.634 0 0 0 2284004.339 1349580.227 0 0 4644978.321 2470971.264 0 0 0 739842.3574 2003426.759 1682763.614 1977259.277 0 0 0 0 0 0 0 1156007.282 0 0 0 0 0 0 0 0 1131999.583 0 0 0 0 1362796.06 0 3259213.206 0 0 0 0 0 0 0 0 0 0 2129220.596 0 0 0 0 - - - - - 378.9906 62 4 379.0371_281 0 0 0 0 0 0 0 0 0 0 0 447333.6448 164118.4772 79778.92818 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288413.0262 0 0 0 0 0 104519.1762 0 0 0 0 158490.6404 0 0 0 0 0 124834.1744 0 0 0 0 0 0 0 0 0 0 0 0 0 156423.3429 0 0 267287.1634 0 0 0 0 0 0 0 0 0 0 0 405550.5202 83979.22587 0 0 0 382206.9314 0 0 233754.2887 367354.4143 0 0 110136.7621 205734.316 97913.67756 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 786121.001 0 0 376350.2527 0 0 121148.4104 0 128884.3742 162685.7813 112341.8172 0 0 0 0 0 0 0 0 0 0 168483.6901 130303.6249 272241.6447 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 66346.74143 270879.3647 0 208465.0613 341699.1245 0 168900.6889 0 0 224016.9561 0 0 0 0 0 0 0 211992.8604 249104.8449 923202.2617 173154.7647 0 0 0 175087.7485 188284.764 80006.10816 161094.5108 0 0 0 0 0 0 0 - - - - - 379.0371 281 4 379.0442_72.5 0 0 0 85324.69592 629168.6553 352937.4279 0 839125.4373 345432.8096 0 373250.2721 0 577395.0841 298800.0185 425710.0616 2016596.135 3570226.669 864685.5622 397035.1516 368342.9648 954032.6352 0 294374.0935 0 844921.9056 475564.9668 0 534516.673 703250.8904 0 0 0 1265175.798 1025732.809 519692.9839 0 0 0 0 0 272748.2163 0 1160874.159 464066.8156 574375.0843 416652.4291 240863.2622 523895.2578 968349.9734 1098408.913 0 777776.1158 453869.8432 595491.2622 0 601695.7827 390321.2943 0 0 0 287517.7616 0 490134.2192 292037.9845 0 0 0 2065886.752 927726.1683 0 0 0 554313.955 507796.8104 0 3217723.506 0 0 996031.6067 0 0 0 0 0 507233.7925 0 0 0 477594.0489 409815.1658 674164.2923 854548.3377 725680.6552 700857.5907 548185.5302 343767.0078 773150.3554 1155975.939 332200.5614 429850.4012 429783.0807 439774.2673 0 0 0 0 0 0 0 0 664674.9306 607514.9662 968709.0336 806650.5664 0 533952.7019 586150.9571 0 0 804644.388 369716.5459 418349.3563 427855.7164 468610.3955 4392320.154 1915942.453 431961.2173 593997.7419 0 2099789.301 614334.7787 728643.9601 489656.4611 924291.1384 0 0 548787.6749 481247.5284 681003.79 0 724336.6472 520322.7793 687338.179 388425.9511 746695.0879 612524.557 934357.5226 0 475558.1967 513468.8222 951736.9244 0 109058.4369 257516.624 0 0 0 874951.9782 1269529.662 225318.8244 1539817.617 0 0 0 0 898127.4197 894201.313 525354.9239 530933.419 990931.0238 3338738.456 579416.9531 741081.5677 984951.9136 1053020.412 0 1435427.085 500305.9829 0 1006227.703 610189.8153 390676.9433 615164.0197 0 1043831.23 843503.4991 705957.416 816583.8325 207415.9682 786014.6461 0 C16615 6-Methylthiopurine 5-monophosphate ribonucleotide;6-Methylthioinosine-5-monophosphate M+H Unique InChIKey=BMYFUCYXRGTQQL-UVZLTXNDNA-N 379.0442 72.5 3 379.149_101.6 0 0 0 0 7698276.716 7599400.609 410452.3043 1174072.28 2299669.955 3714520.698 3712147.623 1327364.225 1066787.735 3456248.455 1318644.924 3280360.677 1808993.688 1093772.34 1866802.55 3054393.831 3778456.065 5663693.758 3473456.369 2898484.697 7296816.722 7355275.675 1445155.725 2629966.82 3432859.58 1740725.521 2448688.853 2789273.706 2761417.399 2621640.069 3248424.571 2558515.707 2827141.176 3409503.984 1885465.698 3160751.269 2898469.191 4821310.384 4706835.516 3944840.577 6936163.028 6848035.911 0 0 0 205648.2286 5483314.494 5503899.818 4010835.861 4123340.342 2105495.957 1145918.935 1620891.549 1233690.768 1703950.1 1574798.887 865450.2836 1905535.543 4834383.317 1378510.896 1960217.04 789152.4101 875246.6817 2853700.944 1144842.354 1505712.075 1939163.119 2763972.774 4044300.233 3814018.335 2240980.578 4288960.129 2291764.108 1300183.838 1808200.559 1957900.674 1536663.258 2221571.298 3299533.722 2524950.745 2962449.649 961679.9678 1960373.939 2034079.472 3170690.703 4976690.954 2689805.648 3522477.077 10648305.37 10629951.66 5661699.157 5807351.411 357497.3031 1804975.932 2306892.19 2295458.343 2758829.319 2689137.471 2518996.34 2246390.465 2128417.225 2745458.44 2433124.845 2721443.008 2891486.255 2599098.659 2504581.224 2509287.509 2917214.266 2736584.637 2362744.596 2492776.9 2456617.958 2913539.18 2638591.295 2630667.654 2638218.41 2695882.484 2747455.246 2519663.68 2094437.42 2448254.84 2610065.147 2883947.133 2647864.459 2155408.109 2892710.816 2332869.526 2244656.823 2433444.976 2968802.674 2690906.014 2684052.285 2914752.909 3283908.329 18504546.05 3815613.004 3643854.971 2219214.844 2269639.467 1814842.522 0 0 0 2274361.867 2508386.34 5950095.051 428066.5026 1728524.181 1684535.62 4047713.83 2475818.365 2964333.975 5272258.771 1366489.128 999061.266 4588034.283 4187618.613 3768239.007 2475826.392 1899551.203 3238789.263 2694609.235 2323128.338 2185937.62 3630959.988 2606631.311 3400887.406 1893032.952 2121751.312 4202865.862 5472811.382 4477971.369 4510352.306 5508203.799 4314466.826 3748458.685 3012894.141 3661841.406 6089864.171 4443190.239 3942940.172 4357465.607 0 0 0 3819758.877 C07503 Tiagabine M_[+4] Unique InChIKey=PBJUNZJWGZTSKL-MRXNPFEDSA-N 379.149 101.6 2 379.2032_68 0 10446405.19 5457801.252 5336623.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3564246.335 2658759.958 7831153.933 6497558.286 3968774.355 4286849.913 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3169551.808 2431721.063 6764489.76 6004200.899 1947108.362 2422206.325 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2314820.509 1622086.513 5311899.483 5325321.158 1540167.39 1151245.172 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2076012.014 1813670.463 5004854.193 0 C14923 12alpha-(Chloromethyl)-12-hydroxy-pregn-4-ene-320-dione M+H Unique NA 379.2032 68 3 379.2467_30.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349734327.1 0 0 0 0 0 328262645.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22484218.49 24211323.64 22176964.62 25907679.2 0 0 0 0 0 0 23899423.68 0 0 0 23434903.46 0 22309520.76 0 23132283.35 0 21477223.89 21477257.24 0 24996317.76 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22946283.8 22256687.54 0 0 23103810.17 20963113.11 0 0 19215836.14 19644728.21 0 0 0 0 0 0 0 0 18002553.61 0 0 0 0 0 0 0 0 0 0 18893865.56 0 0 0 0 0 0 0 0 0 0 0 0 23124890.67 0 0 0 24987587.85 0 0 20388636.97 22491952.85 0 0 0 0 0 0 0 0 0 0 0 0 0 319629087.7 355256936.6 0 0 0 0 0 0 3367257.796 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C09169;C10320;C13818;C13819 Pleuromutilin;Pleuromulin;Cornudentanone;F4-Neuroprostane (4-series);F4-Neuroprostane (7-series) M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA 379.2467 30.7 2;2;2;2 379.2817_26.3 16948552.87 4074096.092 2466847.694 5117669.922 6364601.086 5994214.802 3692984.662 3704539.166 3491269.172 4312281.631 3536164.284 3429712.191 2615733.607 3628744.922 3825896.936 4235887.26 4095654.037 3915520.057 2571467.81 3471381.19 3158259.419 2043569.436 4810964.225 2520808.434 5814810.829 5831617.575 3377963.964 3810641.788 3779466.829 0 4295398.832 3581105.189 4002151.653 2403877.297 2937073.169 0 3439857.295 1980071.217 4232836.82 3857043.241 5379949.146 4987559.576 5673841.976 5030838.552 5732728.784 5995755.689 5983379.995 0 3320179.664 1924633.295 6656743.783 0 4961666.43 5295186.118 3056406.426 4762950.219 4254915.382 4359118.982 3665072.322 3981123.596 4540944.382 4705938.799 3950320.683 4470561.865 2891961.924 4443329.904 4700406.546 5947746.928 4872530.773 4992366.552 3757000.201 4821959.857 6272748.97 5674574.751 4849780.241 4939140.893 5021690.93 5338480.835 2928858.462 1595447.375 4282105.654 5125013.647 4132379.352 1798349.055 4701731.69 4341349.516 5268080.815 4943760.121 5176184.759 5191562.666 5281994.826 4961103.785 6113834.811 5832194.316 0 0 2760291.184 2740631.541 0 0 7411100.695 7621131.207 4647827.882 4140696.022 4817101.295 5286312.275 5308590.752 2429678.118 2776538.76 4667410.296 1509230.446 5406254.216 4828090.496 5338287.882 3451550.738 2501578.259 4714928.002 3076028.746 4855877.36 5237018.485 8264378.629 7276474.931 0 4158559.794 5069786.306 410803.5648 5165068.026 5451826.731 4615893.3 3922831.442 5574884.286 4986257.527 3888403.909 4144347.907 4177002.113 4739571.221 4807616.135 5495657.168 4569943.051 4229013.564 7020562.18 6219427.582 0 11901230.03 2382849.707 2038256.457 0 0 5550754.537 5339421.143 4037322.873 5801002.844 4567434.437 5603249.523 4318535.905 4885775.299 0 0 3879694.963 4858505.277 4004948.472 4875389.047 4156447.085 0 0 4316386.48 4276130.978 5200572.863 4872066.24 4268452.361 4501455.66 3141213.044 4026208.631 3699964.985 3495741.34 2764666.466 3879267.577 2341234.206 6259739.653 4013847.509 565665.6995 2713673.395 3745495.747 4531141.167 4372939.98 5025115.643 5463733.521 11505867.47 0 2343980.795 13718050.69 C13856;C13857 2-Arachidonoylglycerol;2-Arachidonoyl-sn-glycerol;2-AG;1-Arachidonoylglycerol;1-Arachidonoyl-sn-glycerol M+H;M+H Multiple InChIKey=RCRCTBLIHCHWDZ-DOFZRALJSA-N;NA 379.2817 26.3 3;3 379.848_51.4 3278940.862 3811374.022 1935624.022 1921109.628 3273591.682 3132436.041 508084.7237 1311170.709 1199838.771 1769702.905 2538177.096 626105.0183 1200414.476 2865260.027 815690.2453 2250556.047 1461679.333 978221.3495 1417100.767 748525.909 1454764.237 2716827.925 1391904.841 1249148.299 2739492.08 2731080.152 904866.4192 2095082.193 1518512.875 2816695.373 1385948.958 1442392.349 1143734.603 1431610.733 1379973.588 3456251.849 3135584.701 2513253.523 1224894.757 2282828.709 1183876.259 1798807.421 2305447.25 2454694.196 2092349.812 2381174.969 1985201.031 1795144.612 823866.5768 3002499.689 5130559.342 5051485.091 1386197.063 1385542.216 1320052.287 1265365.831 1422445.333 1328400.084 1362009.721 1199214.806 1226521.668 1328532.303 1711284.261 0 1440864.274 1162514.892 1100516.646 1401515.479 1130711.582 1281091.652 1884399.761 1258796.368 1254770.309 1586327.494 5035462.34 2302809.877 1421266.359 1209960.292 1075523.743 1477245.263 1272126.249 2126194.695 1123561.755 1235151.649 1405242.857 1289004.426 1143922.991 1220495.578 1418383.283 1441279.927 3087821.728 1418430.272 1789344.249 1808676.726 4107588.41 4156397.991 2271611.926 2325519.082 3150365.389 2981969.74 918361.7603 882299.326 899300.4045 784409.529 5102122.646 1967429.434 1122589.161 2066246.902 1401981.582 0 1091689.941 908611.8627 1763985.439 1746129.704 1197203.928 1868258.18 965703.6918 2177223.216 1416555.9 1136193.833 918166.3496 1483175.762 2419958.153 3375927.47 1354172.287 1469388.73 965816.2117 1341383.12 3952155.005 578151.8331 1343452.568 3650839.908 1308035.271 1052345.737 1870119.872 1749614.292 1192930.643 2737192.868 3253114.351 2055755.044 1532848.159 1628478.741 2415857.704 2474520.402 1691695.847 1574493.12 2299823.274 1591249.792 2933436.051 858037.58 1528808.138 657658.7914 1069135.769 931250.5945 1441947.354 1118142.426 2662031.517 5690998.069 1499010.155 1912700.571 1854934.598 2132129.876 1399200.982 1991395.98 4796210.896 1717203.408 1186432.094 689494.2306 1098611.749 1704069.175 1829609.763 1166589.655 1196429.358 1396145.177 2325368.466 1996815.985 1908823.26 1005830.889 0 2430637.278 1525739.817 2316008.381 1282133.358 2842671.787 1439356.159 1308212.946 1315994.496 1394878.025 1462200.926 1602754.288 1412298.425 - - - - - 379.848 51.4 4 379.9018_109.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2100003.794 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208060.9169 304954.7875 0 331804.8245 0 0 281363.5214 0 252730.6575 0 0 0 1829512.428 0 0 0 0 0 40888.58109 0 591390.6866 498951.0901 0 0 872704.1703 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5169667.227 0 0 0 0 0 0 0 176534.4419 231996.3984 0 902245.7371 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200978.4472 153201.5795 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 410656.9157 413470.8532 0 0 391260.6999 668841.7901 0 0 0 0 0 0 0 0 0 0 0 0 0 412522.0565 411347.8737 0 989832.6051 0 402811.7342 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321010.6009 0 0 0 - - - - - 379.9018 109.5 4 379.9031_63.1 0 2975543.534 1626881.028 2331312.411 1176090.185 1725863.399 369155.0573 0 0 301531.6474 320971.7806 0 0 0 0 316701.3003 0 0 0 0 0 0 616555.4886 787278.6154 0 1094783.844 0 0 1252721.104 6842662.693 0 0 3126537.446 0 0 0 2858876.642 0 331812.5571 0 0 359635.857 970299.1103 0 0 0 849885.337 1808184.426 2247496.069 10039344.44 3798663.305 3118286.471 0 804206.2107 0 0 0 0 0 0 0 0 5929477.068 0 0 0 0 0 0 0 0 0 587573.1626 1307156.936 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 567590.4428 0 3922007.619 0 1970201.257 2274659.953 3558720.656 1964352.187 2333419.242 637462.081 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364736.989 0 0 419819.6007 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3630058.239 3800261.144 2163414.29 2907281.481 3318178.37 4169013.869 977953.0519 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 841391.831 0 0 0 0 0 0 5059988.713 0 0 0 0 0 0 0 0 0 0 0 1649376.737 2674924.933 3233617.033 0 - - - - - 379.9031 63.1 4 379.9154_15 0 142609.5488 158215.9872 180852.3398 235009.2642 235449.1605 305664.3323 207668.5785 285141.1669 309451.1011 292909.6652 319813.9412 313396.2209 336628.9322 272062.6792 314925.979 0 290404.2322 322746.9219 275447.7594 354281.0045 310206.8277 353416.1754 369735.3388 370794.4021 367159.1563 373413.8768 416459.6435 383669.6484 352543.792 270111.4749 384203.5384 429529.9957 394385.0739 471829.1881 465067.1633 424727.3106 398084.0958 281051.9331 301941.3397 205789.2859 282670.6003 250933.8575 290453.3356 301894.4155 341674.519 254409.4447 80694.73131 226464.5554 105028.0754 209573.2782 249907.5239 292767.6536 307689.4395 324306.3312 292124.0431 340676.02 302462.8636 339063.4624 521857.8787 0 396670.3496 366695.4511 0 252797.1494 256891.0062 319943.6412 333779.9415 312620.2548 317046.732 322072.6763 292382.7233 404934.2106 443489.0367 410415.9352 341389.3769 286298.4416 258931.7546 361926.642 199249.0251 0 264377.7231 247503.4755 426298.2811 257792.414 0 307189.2951 337689.7205 348197.6101 388225.0592 393763.7288 176487.8167 365061.7047 298053.8231 284201.1897 239959.8137 291160.8346 301808.1067 287788.0035 257720.4194 384425.3942 411159.7282 332720.1959 361509.7121 339190.6503 348997.1823 366274.1909 337905.9847 381379.3795 288886.9911 240989.1345 287400.3889 344900.4846 269052.1973 269653.7657 302869.3932 345980.6216 351862.4673 341425.8553 364965.2552 424856.5444 474382.1467 405120.4804 394331.3629 244547.6487 253324.469 290323.4037 246867.6813 282376.4793 178425.3073 173334.9495 218404.2797 289553.3583 267605.6525 0 302416.9798 337285.8013 349314.5786 280518.7567 234535.6456 392824.2607 375225.8501 308602.3195 352440.7082 270568.4891 301817.5958 309390.0054 322018.2887 386130.9903 419328.7194 370884.4821 397811.5757 424903.5205 426187.7349 392580.6296 383110.2035 382641.3342 362306.9781 349962.0083 377336.7423 395877.1294 397614.4881 376199.0332 349915.3573 366229.3359 385557.5492 406714.8509 440905.0943 442832.9884 392758.454 218380.35 208281.1829 225536.5693 235402.219 216041.5072 208887.1224 223459.287 218566.9542 216901.4067 224307.9168 168165.9934 214092.6463 220239.84 236919.6887 230348.7042 255705.387 230243.0841 210112.6299 246831.7274 218693.541 219327.2615 - - - - - 379.9154 15 4 379.9285_62.2 3138008.107 2385619.991 794966.5487 800321.1795 3638330.015 3188388.18 4853262.424 5247902.098 5549739.969 8055281.23 7769531.056 7011935.047 4582955.673 6004885.469 4208438.148 6462938.492 3736915.86 3671920.176 6450287.958 6855179.921 7411795.612 5844373.394 2583454.901 4716415.524 3614728.734 3757748.055 3637528.512 8532054.79 6576332.259 5383880.467 5231230.892 5720273.498 3595484.825 4461604.504 5261433.691 5630055.36 7681295.221 4325107.147 5562420.259 4878018.821 5039768.701 5539537.794 8811685.789 7086904.89 3693749.003 3394288.08 1017917.578 640919.4326 992373.7714 0 0 0 1569907.047 1323725.58 5921428.584 5524830.011 5222859.038 4466949.086 4635389.591 8832293.11 4356481.736 4468465.576 5709817.098 5079293.666 4841103.931 3415280.265 5401566.011 5329112.118 6535325.278 5793011.109 4368868.293 4559633.912 1183581.014 1298071.556 5292079.966 7603308.715 3409347.494 5709382.716 5817039.743 5030197.605 5417436.123 5347958.939 7517987.327 8023654.566 5116878.004 5931316.941 6096209.118 6413323.131 4542093.474 5549022.601 3917872.017 6981402.071 2224367.622 2810225.849 2000610.452 0 0 0 2237294.711 740703.9944 2146561.435 2206374.942 6921421.272 4779051.881 3798101.718 4428564.729 5607766.904 4620769.706 6417218.774 2585817.617 1193389.239 6045701.474 6347296.259 7646763.124 5714399.83 5259416.798 4997705.614 7609540.259 6214869.105 6510837.788 1884961.267 2056180.039 6028084.389 4543443.852 4042526.55 6372582.988 5234757.174 4643093.381 6990172.839 5253332.428 6360071.619 6524281.224 8166442.027 4362272.021 8432058.574 5163977.594 7305806.115 4589239.022 7044984.706 3226121.68 3212370.64 3118005.576 0 870130.924 0 0 1556998.955 1731585.334 2744027.983 2656247.757 7126030.674 4531130.209 3795042.793 4459789.635 6479158.19 5069520.627 3526468.028 3143592.852 5031588.633 7246817.552 5322048.973 6554220.493 3754990.266 3149719.011 4067895.278 6983669.452 5024074.669 2675338.153 2530162.496 5622464.982 8246966.26 4463393.02 2901356.254 8761788.529 5535449.167 7202350.636 4480420.966 4509418.887 7504438.192 7251780.166 6379627.281 6310390.467 4440610.715 7409857.939 6756076.249 3771999.265 3905892.328 2414914.724 2271159.796 0 3367267.711 - - - - - 379.9285 62.2 4 379.9584_240.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155865.1757 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 70075.31259 0 0 0 0 0 0 0 0 0 0 0 0 0 0 498898.7999 0 0 282926.4736 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136617.4459 0 193819.3441 0 0 0 0 0 0 0 0 0 0 136048.5419 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112373.6355 0 0 0 0 167685.5953 0 0 0 155138.2407 0 78884.33395 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80578.17623 74554.50357 0 95940.59481 47859.53376 0 0 88136.18621 96377.44648 157559.2962 0 0 0 0 0 0 0 0 0 0 0 0 0 757605.8118 53753.46028 0 0 0 0 239387.4462 0 0 0 0 0 0 0 0 0 - - - - - 379.9584 240.4 4 380.002_66.8 0 5766459.108 5146507.398 6584618.805 5245007.101 4273712.654 940352.3584 1977186.141 3927285.664 1505239.741 2997415.986 4966846.329 5171980.13 5068631.222 1939332.747 4378173.306 1736504.665 998749.2118 3744395.398 2585829.439 6102669.415 3778232.447 3226975.154 4073869.78 4259115.537 4325035.191 2399344.264 8605017.874 4381953.236 3147419.189 2890461.89 3343349.049 4289669.291 4265954.25 4193269.999 6457331.425 11105815.3 4971488.604 2609103.569 6849263.638 596651.7103 6207159.281 2249019.71 4409491.485 4334192.607 4944576.827 6240378.515 1809611.973 1870771.957 2010995.657 393237.3961 460151.3631 2479876.443 2771510.603 3527786.386 4789789.566 2308204.758 1944959.102 3801027.759 5371556.015 3461687.62 5326462.905 6104920.487 4239523.091 4166388.008 2639024.904 4703793.208 5190083.14 3586203.248 4894929.354 4377995.733 2888494.573 2786407.827 2574570.625 3684363.649 9861545.233 3504308.718 4011886.603 4531926.087 4293222.469 7909208.921 2205627.953 9041750.686 4325259.453 6715291.155 7832640.193 3729121.054 2794079.167 3833541.305 2290797.373 3154181.986 3202621 4552576.669 4624759.803 1632884.469 2837261.338 2583271.97 2886796.042 2289988.569 2420406.769 3205640.178 2997353.298 6720280.752 5618678.324 3826448.692 3482954.256 4183869.431 12402558.25 4032464.125 7545722.276 4543594.129 2276789.932 4424748.79 4595780.294 4302105.194 2898883.337 3026533.345 3024269.308 3412770.537 3254128.009 2981880.823 3109509.555 4145959.298 4148542.945 3938808.62 3406911.436 2382363.247 4778404.5 4610917.382 3377086.672 3811155.744 4336837.165 4253301.818 2228220.346 5437147.052 3283538.739 3789099.369 3423937.732 3051063.164 6112258.753 3903997.524 3956259.468 2112562.253 1992055.76 2996087.292 2495179.637 2061224.718 2623465.783 2873559.114 3052702.073 5780410.199 11254269.36 3508935.087 2516458.053 3695534.18 3417980.895 3877788.135 4283425.866 2951175.337 3678874.682 4155868.182 4613939.59 4568142.42 3953065.128 8261492.103 4577060.04 4215580.793 2842232.636 2972133.823 3569027.455 3619103.384 3213125.78 3397602.73 3528000.48 4927819.739 3728144.942 3517272.101 4125926.838 3030469.561 4330393.648 4716197.353 4043262.653 3721356.304 6384980.756 4138921.515 3917206.623 3888285.184 1944662.355 1792287.638 2291582.88 4625934.873 C14136 111-Trichloro-22-bis(4-hydroxyphenyl)ethane;HPTE;pp-Hydroxy-DDT M+ACN+Na Unique NA 380.002 66.8 4 380.1097_35 0 0 0 0 0 0 0 0 2501498.057 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6470502.401 0 0 0 1400365.621 2408345.222 0 0 0 0 0 553273.5012 864770.1356 4933141.571 6512460.274 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9193406.371 0 1330011.497 0 1144718.391 2470137.115 1805824.609 0 0 722801.2444 1835107.983 0 0 0 0 16965250.9 0 0 0 0 0 2750598.476 0 0 0 5633116.216 1290697.101 0 0 0 0 0 852283.0075 517763.4713 0 0 0 0 0 0 0 0 0 0 0 3177044.489 0 0 0 14813768.83 0 0 0 0 0 1410956.391 704105.697 2246899.588 4191582.706 0 0 0 0 0 0 0 0 9701624.64 1432752.262 0 0 1023033.761 1398066.534 0 5496906.586 0 0 0 0 0 636859.0841 0 0 0 0 0 0 0 0 0 0 0 0 0 829080.8912 0 0 0 0 1638643.296 1829198.139 0 0 0 0 0 0 0 0 0 0 2616103.145 0 2189352.653 0 0 0 0 6710788.066 0 2188564.105 0 1681458.156 18626863.39 1859434.891 719042.8337 1876602.508 0 0 0 0 C03451;C05193 (R)-S-Lactoylglutathione;S-D-Lactoylglutathione;12-Hydroxydihydrochelirubine;12-Hydroxychelirubine M+H;M+H Multiple InChIKey=VDYDCVUWILIYQF-CSMHCCOUSA-N;NA 380.1097 35 3;3 380.1174_42.3 0 0 0 0 0 0 1657877.521 1798252.211 0 0 1735994.579 0 0 0 0 0 4307405.945 643013.7767 471511.2464 0 472307.2961 2668717.001 3099305.077 690440.3688 113610.7941 0 0 0 133701.6114 0 0 0 2051819.453 5009642.943 4822111.33 0 0 0 0 0 829280.6256 5146970.079 217481.5567 665358.8841 1069079.343 1503996.87 0 0 0 0 0 0 750258.7389 2184587.586 3616144.274 908409.9166 435038.1911 876705.299 0 0 0 921482.8278 7348695.5 2011226.978 0 636771.738 0 304356.6539 1679815.307 0 0 458370.4862 845070.1819 821624.1212 4996283.452 0 1446667.762 922258.7093 2263111.515 673942.6903 2269802.174 1964631.061 2291324.148 3279311.981 611119.6584 0 0 912366.8918 612445.1314 318594.3182 4751636.064 1048161.263 1276049.94 4467002.748 0 0 0 0 0 0 227877.086 86093.6148 1852596.667 3135511.396 3984345.275 0 4547157.435 633396.1536 2998263.667 0 2737831.443 3935779.898 0 8010408.182 1720392.803 0 1563911.519 0 0 3968096.462 621424.6147 211848.2297 2474335.155 966695.5073 1705464.879 2593755.672 2538062.974 0 0 0 2476849.519 4323208.495 4916206.629 257236.3071 0 921608.6248 3267848.614 220496.0868 396261.8907 2194433.708 713036.1446 1475026.838 0 0 0 0 0 0 672900.3384 698529.1863 1154243.325 1167993.414 955484.5124 2717005.793 0 500637.4146 0 0 3379396.76 0 8291624.303 0 0 0 0 0 0 628399.5683 579266.0799 1591898.789 2092939.979 0 375719.5524 6501184.579 1405718.579 2845545.15 2747421.247 0 0 1760435.547 0 1661788.426 0 0 838079.4289 1966430.833 493144.0453 0 0 0 0 C01310;C04794 4-Deoxy-beta-D-gluc-4-enuronosyl-(13)-N-acetyl-D-galactosamine;3-(4-Deoxy-beta-D-gluc-4-enuronosyl)-N-acetyl-D-glucosamine;3-(4-Deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-2-acetamido-2-deoxy-D-glucose M+H;M+H Multiple NA;InChIKey=DLGJWSVWTWEWBJ-WOEVINSUNA-N 380.1174 42.3 3;3 380.2546_39.9 449304.8642 1193798.234 6048096.576 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22204445.38 0 0 0 0 0 21874637.83 0 0 0 0 0 0 0 0 0 0 0 0 734779.2979 5885128.423 6723078.236 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4948889.141 5282305.367 5043378.769 5242620.762 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4237004.749 4455445.674 2344492.936 1137049.589 1215550.777 0 0 0 0 1280787.427 0 0 0 25769394.76 29581174.95 0 0 0 0 4590212.92 5569927.364 7366841.699 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2518929.541 3911073.254 C09169;C10320;C13818;C13819 Pleuromutilin;Pleuromulin;Cornudentanone;F4-Neuroprostane (4-series);F4-Neuroprostane (7-series) M_[+2];M_[+2];M_[+2];M_[+2] Multiple NA;NA;NA;NA 380.2546 39.9 2;2;2;2 380.2849_25.2 2738351.88 0 0 0 789896.7136 914904.2004 0 0 3576578.526 0 670192.4827 616442.3782 0 0 0 0 0 0 0 0 680919.5462 445847.6021 753130.5196 0 902153.6512 893750.6432 0 0 829294.6122 0 0 888020.8047 836108.2009 0 0 0 0 0 4479669.481 0 1734201.93 790373.6607 661105.81 772021.2073 906721.0574 721727.0482 0 0 0 0 0 0 1464375.145 1601153.529 0 1371911.056 0 0 0 679036.1773 2835746.935 1511136.277 789273.811 1575914.765 0 1953818.429 951537.2651 1484121.935 0 1132695.419 0 1231391.644 2090642.333 1375549.509 833918.9038 0 1123714.957 1021947.404 1578939.638 0 2928475.412 2749009.902 0 0 1492953.367 0 2982298.322 1031377.451 1033274.933 1078031.954 1410701.888 619719.7333 1460893.828 1729418.496 0 0 0 0 0 0 1388684.369 1451348.299 852622.5815 386077.1604 955449.3667 1292626.205 852261.0624 0 0 2172676.742 933515.9783 1128518.934 572344.8626 396404.4801 0 417196.0514 818434.0785 514018.0883 1054399.377 1143690.764 1409404.405 1202281.117 1552213.823 891078.0848 1291911.149 862825.2499 1029022.73 792001.1203 430676.3397 508984.1455 664457.9402 1277485.999 0 0 2068621.405 1035595.47 870337.1722 929315.909 1851508.676 4058598.445 1134481.927 1222871.895 0 0 0 0 0 0 1392722.7 1589341.789 1259730.695 1993609.833 755270.9907 818317.8696 483617.9038 648487.3817 0 0 0 1275804.822 437740.2109 1422670.607 0 0 0 983173.9931 0 1054946.112 1416611.128 1667676.592 833823.7251 0 1620841.077 0 1488684.715 711737.7018 1464156.129 0 2046369.578 320936.271 0 0 655470.0175 1133528.397 1482724.968 1289718.949 1209888.74 0 0 0 4938319.032 - - - - - 380.2849 25.2 4 380.3364_13.6 3131985.862 4371477.926 0 0 267227.1928 532654.2118 86704.37602 297406.1682 91405.80638 79292.09021 183367.4549 0 391335.1445 341129.2023 72105.37905 0 134901.2221 86498.98302 0 69191.04659 100381.4037 150233.656 102778.9326 420741.2138 93065.42777 616197.3021 235885.6011 0 84387.06275 0 120672.3924 769061.8061 80137.16488 468581.8155 0 0 163366.2901 201471.5447 115778.9809 0 0 1281906.659 236733.2304 0 493129.5996 97367.95121 0 344335.0191 3763247.058 3505103.673 63966.90161 0 543324.6221 1223253.882 706859.195 98229.05614 175659.8472 0 0 754655.3502 0 80639.13918 174315.7231 422152.884 216835.3989 98971.48425 93673.58522 93538.16379 144102.404 816216.5191 141439.4698 63802.44865 1625348.451 1117719.691 78779.17443 77813.3452 0 287868.1024 89921.61483 255926.6995 158044.0851 419114.6643 160398.1168 100225.6815 175602.8463 478597.4239 0 204452.0378 112606.9182 254926.8822 96252.96529 164396.5011 661003.9033 136718.4837 0 128200.2099 4379295.249 2846247.953 0 179386.7561 246706.9409 1132783.252 125877.2251 155794.2328 206770.8956 198041.3502 126375.937 1122421.419 0 0 0 140877.453 0 138097.315 507323.3562 172304.2118 128135.5931 205348.765 265021.594 0 1835055.111 800210.4537 190516.9704 176573.2389 171395.5064 123951.7709 131709.8052 183249.5228 292638.5097 510293.8875 552527.3897 143865.9915 114531.3634 141704.6868 128367.4908 166850.0027 113378.0233 227865.6867 144048.6988 156592.699 640832.5655 881986.4777 0 136238.8389 4644426.708 4048200.362 69632.44266 1021692.719 1371415.116 469943.9566 65735.03996 751899.3424 265559.8971 270548.1258 26761.5448 0 0 0 1263759.826 461889.4307 0 0 0 0 0 0 0 74301.56087 67010.41819 0 0 783919.2429 0 0 357684.4343 0 0 1429213.293 0 0 188155.9264 1225161.817 0 329598.457 0 0 0 0 0 2821214.705 0 - - - - - 380.3364 13.6 4 380.671_58.3 0 9216503.387 6721188.67 3983551.439 0 0 0 0 0 6048559.143 0 0 0 0 0 0 0 0 2009458.367 1138709.962 0 0 0 0 0 0 0 0 4726658.045 0 0 0 0 0 0 0 0 0 0 0 1306648.892 0 2167490.67 0 0 0 6598324.021 6899367.257 10541391.56 14549088.09 8368498.6 7702991.362 0 0 0 0 1799291.177 0 0 0 0 0 0 404710.034 0 0 6807164.987 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7440445.806 7513967.038 16158160.37 14641846.57 7249478.537 8021065.269 0 0 2948533.184 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4438806.832 1166492.702 0 0 0 0 0 0 0 1745760.097 0 15049096.09 7524682.363 1215374.884 0 0 0 0 0 5807966.937 0 4414694.989 2604659.117 0 7368987.228 6494360.721 15435550.28 13538673.11 8302103.184 7719477.92 0 0 0 0 0 0 0 3519104.719 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4481837.756 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6148002.601 5824985.822 16924901.91 0 - - - - - 380.671 58.3 4 380.6961_75.3 0 0 0 0 0 0 1854865.871 0 0 717072.814 0 0 3087108.872 0 317157.1847 5633749.199 1196886.005 0 376660.448 0 0 816284.4217 0 0 0 0 0 0 1939239.312 0 0 322169.553 0 823233.9702 0 0 0 0 0 0 2161762.624 0 1194530.414 0 0 0 0 0 0 0 0 0 0 0 584941.4855 0 0 0 959305.5805 0 0 0 0 2050711.203 0 0 591550.8092 0 0 0 0 0 0 0 1612808.995 0 0 0 895464.4568 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2309856.323 0 0 0 0 0 0 0 2939309.803 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2486301.501 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1317954.588 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 380.6961 75.3 4 380.7254_54.6 0 0 1670117.074 0 4550241.505 0 1416508.573 1864154.435 0 2326242.515 2769978.46 3170639.309 0 0 2796315.868 4873365.908 2972976.166 2161484.632 2229690.053 1616233.474 2799671.111 3231411.865 2680093.99 2493344.734 0 4386984.189 2218137.496 2588555.269 3142558.84 0 2751983.265 3624803.022 2874475.827 2816632.594 0 2241822.637 3898342.553 3222926.307 2613598.485 2903744.258 2543215.3 3788100.848 2752000.829 4328397.753 0 0 0 0 0 0 0 0 2069384.56 2138941.75 3328001.594 2262982.821 2702280.433 0 2516159.777 2619543.337 2064116.846 3266218.318 4511243.163 2207264.001 3403289.547 1500476.544 1973521.936 2610425.944 2910177.988 2596680.609 2527252.563 0 1475535.617 1567538.367 3205096.055 4205135.877 3819573.196 2231905.22 2763513.36 2950444.564 0 3542993.146 3039361.665 5416979.434 0 4498365.726 2784679.375 3520141.675 2926239.843 3067894.195 2554569.483 2497338.107 3023503.934 3345389.511 0 0 0 0 0 0 1782145.061 1413129.826 3131247.621 3032898.677 3498928.276 0 1761866.712 3196194.95 2873361.621 2689886.261 0 1822461.475 3851847.047 3083494.683 2514578.165 3337839.558 0 0 3014957.204 1607781.158 1639324.651 1419107.493 3257109.285 2279909.414 3223351.983 3200957.675 0 2476159.82 0 1678865.536 3084401.35 3027737.697 4400934.919 0 4604251.637 0 2607950.73 0 3242092.993 2698895.027 2023305.135 3017896.306 0 0 0 0 0 1257090.476 0 0 3589515.879 2073367.213 2203559.693 0 0 2593530.43 0 0 1977319.52 0 3058245.278 0 0 0 0 0 0 1533613.689 0 3365810.906 2736291.226 2388496.501 1988626.117 2727747.095 4166820.055 6034413.861 2918213.084 0 3568287.533 3054339.685 2673780.91 2705159.831 3505364.624 0 0 3001545.815 2752487.288 0 0 0 0 - - - - - 380.7254 54.6 4 380.7697_55.5 38223312.22 30425762.06 37319205.87 35792817.17 65675546.47 64202200.17 58925890.63 62629135.84 62699976.47 68744863.74 68202969.85 64680058.56 61143384.92 64531464.56 63214914.21 69892003.3 61481641.5 58037336.96 71160767.45 65491402.3 65262194.57 74877429.58 51238501.68 67769076.66 68220863.49 68377114.91 63467661.36 63673647.5 72578130.27 68190114.32 67967678.35 67020173.22 63268596.2 69341063.05 68614656.96 66544402.53 68097891.58 67549262.87 63218762.84 66709469.67 70584595.39 70677066.36 74344295.44 73480625.28 67664319.44 70630597.36 35388899.4 37021813.41 33644857.79 37066833.13 35788447.43 37821552.61 56001205.89 55473459.84 71218385.44 64026619 64295669.2 66170199.22 68938316 66875166.47 68593353.36 71979239.57 80746572.91 86264882.47 65075154.44 61246044.37 60868271.2 65018810 64259637.52 63953807.96 65814653.46 67949230.95 49761302.82 50394109.03 65067251.5 70053862.4 68826483.51 62001560.21 66305347.87 65055185.99 64222566.74 66056248.61 67574384.91 68920040.22 68147345.47 68126628.04 65226618.47 62840380.97 65454056.28 68943409.93 63823406.65 64837585.57 62329492.56 61256573.3 36233423.03 34998946.32 32585294.98 31678554.98 36161474.59 36986547.93 48249306.42 47589498.36 70847760.59 66984765.55 66049348.35 67797019.54 67185163.64 75477505.66 77223580.68 56210705.35 65922859.9 62734222.66 77581898.78 67056353.64 63461724.45 66854391.95 67005260.79 67870864.37 66784191.46 69250802.31 48070600.03 48193688.9 66020724.89 65787785.63 66022362.18 65889428.2 67452436.98 67178976.02 75404737.22 64995075.16 71612874.97 65649294.99 69572590.78 65565962.96 71633707.08 65126359.68 66033128.42 65016720.15 70857698.15 68059150.4 58885215.81 59463712.38 35268436.45 35260087.16 33226233.04 32909929.36 39581583.45 39574996.57 48446052.75 49120362.05 71120459.68 59662354.03 58573245.3 60811425.62 65842660.23 66774700.88 70092991.43 65389006.24 61605875.13 64419152.33 73163878.02 75852623.01 65296826.15 65619759.58 64785296.76 66488774.25 65331871.96 48847220.35 47992738.42 71580808.27 69293010.91 69305384.03 54974692.41 64828578.6 72354194.13 82263761.16 69619337.74 61491433.83 91466407.99 67235954.59 69110184.38 68362156.49 70047230.37 68178268.92 70676268.06 61039110.02 61070646.95 40400545.33 39266678.69 34112277.31 58963669.84 - - - - - 380.7697 55.5 4 380.8774_49.4 0 0 0 0 0 582847.8378 1339146.419 2305212.348 0 2612110.553 0 1145020.585 2111370.691 1932750.043 1687612.348 2879291.291 1721385.14 1052351.89 2196987.926 677607.2989 5238647.259 3150245.694 1900144.773 3049344.94 1193197.986 1977061.122 0 2397808.557 2400652.106 3339381.575 3071374.683 2906312.983 1918232.385 3169133.968 2000711.919 0 1223665.718 3470480.958 1645418.858 4655056.127 3396299.097 4600461.679 1399717.019 4014367.48 4912747.952 3099859.822 0 0 0 0 0 0 1938170.071 1461653.157 3140521.252 1587809.689 2090445.478 2330954.492 1564594.679 3403270.517 1456139.526 2252138.244 3014255.734 1009281.519 2102027.47 1827102.296 905167.2657 1676209.43 2100790.654 3959146.573 1784374.564 8369592.589 0 0 1607051.781 3375078.035 2312897.376 1167625.899 1290266.687 791608.7129 0 3302742.217 1156468.629 692194.7717 0 2992514.292 2306507.972 1578786.233 1257223.271 2962270.245 1852242.331 1029785.736 2795330.6 2714866.488 0 0 0 0 0 0 3952302.964 2590303.323 3543733.321 2536152.07 2907657.034 1291699.744 3951738.447 2953400.826 2662519.137 3103665.801 4055809.626 1499884.137 7049505.281 2704896.056 2512011.581 1183860.794 1393147.312 2769871.746 0 2506392.333 0 0 1161872.896 1065998.81 3879273.177 3151680.627 1615575.655 1768159.591 3466090.361 2172162.024 4123363.161 1587496.9 3697599.501 776869.2071 3883517.076 1980308.57 0 1519530.878 2677836.928 1931480.752 3724967.797 3600012.613 0 0 0 0 0 0 2712672.143 2025582.557 2276998.384 1069551.435 821963.8791 2647694.403 2621583.411 3257810.97 1479262.709 1333658.528 2052828.701 2668459.122 5213132.289 3575137.136 2289802.053 1400279.843 0 2443214.463 1481554.358 746169.7242 671034.4297 2320913.481 1966236.07 1286688.126 587772.0924 1449555.291 1981454.69 0 4291369.403 1740771.147 0 1175624.672 1747262.563 1884726.077 3003813.745 2467449.581 3204925.243 3248266.974 2930097.902 0 0 0 0 - - - - - 380.8774 49.4 4 380.8895_76.1 0 1576236.672 0 2706206.866 223717.7701 296301.8367 0 1067457.933 1757438.383 1651270.509 0 0 0 0 351771.8033 0 621742.3209 256442.2293 746397.8556 215081.4213 0 1962306.706 1282546.835 0 0 340325.3073 0 0 0 0 0 1763455.568 0 0 2908368.869 0 0 0 674085.58 2502293.146 0 0 0 0 0 259953.7624 1120580.368 2147652.753 1750559.15 1040913.191 1082739.142 1364178.217 1441815.916 976490.8373 0 426404.1831 619740.8491 449130.2157 531662.0675 278306.4598 676096.7994 0 596824.523 1852496.729 1849923.775 401343.223 481276.7376 409668.8858 0 2402436.193 0 0 1102577.566 300275.9477 346822.6797 0 0 360180.7452 0 1923848.515 1199158.574 0 0 3217831.03 0 0 496535.9827 0 497985.3747 4246986.684 1039581.456 2256065.32 1718780.697 1863540.461 741780.3272 1026193.218 1131331.69 965382.5155 2123640.838 0 2215885.024 1278239.224 386158.6067 570870.372 0 2690348.798 447288.197 840243.2052 0 0 0 303769.4979 0 456150.8218 0 1457195.36 0 0 1674063.78 2458381.275 1207119.959 347519.0969 986586.1445 916361.7729 2077952.136 2438391.011 475924.4725 0 625172.6754 0 430807.0681 887506.2385 903897.4149 306861.2805 344017.2374 1005897.962 2746687.762 906495.7821 346566.9906 594148.6932 283027.5363 0 1568441.987 872412.7574 1053290.798 1140866.439 1226814.015 1374595.128 1862611.846 317421.0741 2025575.176 0 2147276.197 299776.538 0 0 0 0 471743.8037 0 366206.2433 0 0 0 0 0 1989057.817 0 0 422438.3957 0 0 1685689.83 0 0 0 392185.695 0 0 0 0 232703.1709 430487.4375 0 0 0 0 1473429.017 1989574.49 1046621.984 0 - - - - - 380.8895 76.1 4 380.8979_61.9 0 4928113.112 1137291.793 2038866.797 2247417.46 1239143.454 0 0 0 0 0 0 0 0 1637485.307 0 0 624594.8461 0 2873034.384 0 0 3852360.597 0 0 4656965.387 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3866934.806 0 0 0 2565648.799 0 696602.7067 1966543.188 4495369.125 3791704.687 2461510.505 2959202.055 0 1753756.454 0 1598640.47 1455647.193 7544477.244 1588900.612 0 0 0 2188370.041 0 1248520.103 0 0 2160491.565 0 0 0 0 0 967818.2774 0 0 724614.7461 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2215820.921 2153241.593 2709031.471 5139551.286 1914703.974 1594014.853 1408564.729 0 0 0 0 0 0 0 1886654.279 0 0 804074.9941 0 0 0 0 4086077.441 0 0 0 932135.4403 674731.4816 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2123021.569 0 1543238.334 854690.6039 4424178.543 6109268.125 1543281.875 1185645.719 1170634.665 1603831.144 0 0 0 0 0 917713.0211 0 0 0 0 0 0 0 0 0 0 0 1569664.312 0 0 0 1005046.736 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1648934.764 1942296.5 4404716.854 0 - - - - - 380.8979 61.9 4 380.9186_59.5 498039.7579 0 2479285.758 2703587.818 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3283702.186 0 0 0 0 0 0 0 0 0 0 1494763.084 2028553.835 0 0 3034110.818 3000960.798 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3390530.035 0 0 0 0 0 0 0 0 0 0 0 2128787.515 2532684.036 0 0 1899143.528 2411617.435 0 0 0 0 0 0 0 0 0 880959.2752 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 555481.7042 0 0 0 0 0 0 0 0 1477783.823 1473584.187 0 0 1365764.601 0 0 0 0 0 0 0 0 0 3438853.692 1883233.793 0 0 0 0 0 2292306.272 490340.3855 1824608.704 0 0 0 0 0 0 0 0 4694039.777 0 0 0 1151728.357 0 0 0 0 0 0 0 0 0 0 0 335136.4885 - - - - - 380.9186 59.5 4 380.9224_67.2 16702866.38 2545136.761 6929662.082 6630596.976 18389266.06 16627164.53 22829987.24 24259658.99 25811652.08 36018566.76 35617750.24 38658556.92 27714400.94 31009120.84 21361173.72 30530619.6 19907249.72 15746091.24 27088581.4 31573104.38 30302127.88 23707688.5 15427011.44 24325882.93 18515059.08 21054381.47 22214596.77 35754143.89 31316718.96 28646683.65 27102762.01 23100670.23 21776762.79 24185961.8 27822448.58 35843930.29 36853548.65 25872846.01 24781599.53 25545808.74 24924140.24 25006652.09 37932447.02 30826003.87 19603480.12 20433626.84 6840122.728 6679503.374 2312277.395 2277204.968 4081369.682 4198086.353 13099171.09 12049960.8 26702648.57 26233790.72 23736247.24 25670561.56 25354193.85 43088144.63 25325369.84 25918442.33 28976655.01 29287614.95 27405783.33 21174320.88 27685365.14 29202837.64 35934267.82 32726956.16 22712113.18 22895372.4 12686006.56 12690467.93 29474009.82 33837989.03 21044589.8 29304796.69 26041602.93 25999459.81 27660505.22 28787946.75 33838537.54 29232726.7 26642978.44 35752387.97 28562170.95 22413651.81 24647912.44 30599749.75 22927393.61 24461925.09 17507486.44 15151615.49 3984131.983 4024828.667 0 6840377.743 5951001.076 5762269.07 12738484.82 13477072.56 35181416.03 23980360.08 22780648.99 22411158.93 28855300.87 24201511.4 29525358.43 15023251.68 8390107.001 33002061.55 31197073.32 33678602.06 28208140.77 24011527.41 25271484.43 34431661.09 32389036.08 31044431.59 13723964.06 11338281.06 31012211.4 22095230.44 27389854.01 30018894.23 26818499.62 21419619.53 33558210.26 32085735.39 30815619.56 26184343.67 30021952.43 25772884.33 37856260.31 28430829.85 30857291.95 26502128.41 30804165.92 19448919.69 18228291.96 19379935.01 5405749.487 5874354.703 6043233.398 0 3488470.756 4320967.493 12702518.22 12594418.61 28884379.15 22230494.87 19227280.66 23323806.47 28714494 26291529.82 22547958.71 21693895.08 27916795.63 31627283 28642234.2 36848342.07 27347965.18 21659043.83 25360476.29 25451416.42 25474001.2 12196126.82 12366687.87 25167555.5 27535849.76 29516187.13 16747163 34332476.85 36430400.3 37437121.66 27069498.68 25405985.92 32261876.59 31252942.45 33815192.38 29290066.03 25853732.7 35099453.44 28883235.8 18854403.45 19137767.2 4302902.448 5211926.269 0 18810652.46 C06645 6-Oxo-2-hydroxy-7-(4-chlorophenyl)-388-trichloroocta-2E4E7E-trienoate M+H Unique NA 380.9224 67.2 3 380.9411_57.7 0 0 0 0 1761514.27 1221215.407 0 0 403916.5784 1001368.561 1891460.341 4554742.608 4953382.925 4673140.46 1949019.644 2380766.192 2082721.301 0 0 3117883.392 1704188.265 0 2223019.316 2544027.015 1385739.599 1313823.044 52092586.75 6098705.356 0 2901011.505 2242610.727 945466.2824 3572285.397 3500046.179 978439.4397 5312266.366 6531862.268 1701828.565 0 3172119.181 0 1932878.417 0 609182.8966 1225863.537 2910832.265 0 0 0 0 0 0 149466.6514 1038022.277 4006481.14 0 0 2696914.404 0 24344028.57 0 0 1080920.872 2687660.904 0 0 0 5988797.184 7056414.887 5606994.368 0 0 0 0 5303532.607 0 8628040.023 2936044.072 8657304.235 7706072.837 1134832.565 4369326.846 5423949.879 4254784.151 0 10629204.5 2832062.051 4487348.659 2456070.611 6200590.26 1940948.341 7158860.053 3771149.677 2060746.71 0 0 0 0 0 0 2026967.62 1980138.228 3237783.094 1996981.531 3135011.446 1557430.444 2508914.962 2281334.009 2132981.143 61243368.32 1870958.032 2724537.984 0 2284556.201 0 2090258.547 2678422.551 3186152.073 2021073.977 2513532.484 2008086.61 1903690.217 1973770.346 2619885.161 2579746.929 2506501.056 1720453.634 1726029.291 2882381.769 2832397.774 2002944.713 2767703.997 3983045.915 2334330.001 2807365.575 4019890.652 4028399.482 2128407.35 1921891.249 2344475.831 2115029.858 2859974.228 0 0 0 0 0 0 0 380298.8222 0 0 922737.4353 1179249.977 5348171.507 0 0 5232689.397 4063510.808 6349724.661 2579847.312 1392166.142 0 0 0 4285522.129 0 411201.9968 195845.4986 5081092.671 1690625.232 23611212.15 0 8846582.046 0 0 3201610.627 4494536.075 0 6514487.62 1457208.535 2945091.147 4231813.985 1855203.72 2005135.006 3090401.991 2078139.13 0 0 0 0 - - - - - 380.9411 57.7 4 381.0091_47 0 0 0 0 0 0 0 0 0 0 0 0 0 0 558212.1879 0 449641.9621 0 2536605.914 0 660337.5029 0 0 0 761024.3835 0 0 1204047.63 1475015.357 0 0 1384528.98 758419.1256 0 0 0 0 0 2018001.482 1034133.937 0 0 0 0 0 2160851.378 0 0 0 0 0 0 0 0 2751977.312 0 0 0 0 0 0 0 2102515.535 0 0 0 0 0 0 0 38674.13559 1500208.436 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1145250.236 1645116.117 0 0 0 1129251.977 1224493.847 0 0 0 0 0 0 0 0 0 0 0 0 0 2790478.389 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1179203.744 0 0 0 3160103.257 1221081.573 1798635.668 695347.4407 0 0 970110.5536 0 2246138.455 427724.8294 718279.818 0 821231.258 2028856.78 0 0 0 0 0 0 0 0 536912.3061 0 0 0 0 524621.4864 0 0 0 0 2998723.663 2995254.364 0 0 0 0 0 0 0 2435982.467 3454404 0 0 1527224.464 0 3107436.834 1188787.85 0 1539458.241 1681249.588 826965.5699 0 1391235.923 199684.5742 1754403.498 722870.2217 698676.8896 0 0 0 0 C07695;C08726;C13678;C18756 Sodium nitroprusside dihydrate;Peonidin;357-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-benzopyrylium chloride;4-(N-Maleimido)phenyltrimethylammonium iodide;MPTA;Phosmet M+2ACN+H;M+2Na-H;M+Na;M+ACN+Na Multiple NA;InChIKey=OGBSHLKSHNAPEW-UHFFFAOYSA-N;NA;NA 381.0091 47 4;4;4;4 381.0799_80.9 0 1348959.248 2465142.262 3093224.3 0 0 0 0 4066539.514 0 0 2509889.703 0 0 0 0 0 0 0 1562790.832 0 0 0 0 0 0 136499.2507 0 0 0 0 0 0 0 0 9318949.349 0 0 0 0 0 0 0 0 0 0 1977007.169 2361404.92 1169144.433 982194.8008 4491412.942 2935546.95 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182789.2577 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2338974.154 3312446.729 829346.0536 1844288.971 1786493.213 1819932.192 0 0 0 1062078.239 0 0 0 0 0 9753322.746 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 824258.1978 0 0 1729383.349 0 0 0 908813.4738 0 0 0 0 0 0 0 0 0 1308104.222 1699745.234 1210067.003 613947.2595 2950233.644 2798861.624 0 0 0 0 286289.498 0 0 0 0 986972.9935 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3375506.346 0 0 0 0 0 0 0 0 0 0 1376510.876 0 0 0 3107064.768 2763823.628 0 0 C03474;C03975;C04751;C04778;C08164;C15667 4-Nitroquinoline N-oxide;4-Nitroquinoline 1-oxide;Nitrochin;Isoxanthopterin;2-Amino-47-dihydroxypteridine;1-(5-Phospho-D-ribosyl)-5-amino-4-imidazolecarboxylate;1-(5-Phosphoribosyl)-5-amino-4-imidazolecarboxylate;1-(5-Phosphoribosyl)-5-amino-4-carboxyimidazole;5-Phosphoribosyl-5-amino-4-imidazolecarboxylate;1-(5-Phosphoribosyl)-4-carboxy-5-aminoimidazole;5-Phosphoribosyl-4-carboxy-5-aminoimidazole;5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate;N1-(5-Phospho-alpha-D-ribosyl)-56-dimethylbenzimidazole;alpha-Ribazole 5-phosphate;Nilutamide;5-Carboxyamino-1-(5-phospho-D-ribosyl)imidazole 2M+H;2M+Na;M+ACN+H;M+Na;M+ACN+Na;M+ACN+H Multiple NA;InChIKey=GLKCOBIIZKYKFN-UHFFFAOYSA-N;InChIKey=XFVULMDJZXYMSG-ZIYNGMLESA-N;InChIKey=ZMRGXEJKZPRBPJ-SYQHCUMBSA-N;InChIKey=XWXYUMMDTVBTOU-UHFFFAOYSA-N;NA 381.0799 80.9 4;4;4;4;4;4 381.1098_32.6 771443.7015 873787.5911 691694.7643 680405.4971 618277.6565 588683.5754 3069008.398 1909900.443 623304.106 1882341.93 3240896.945 664074.4753 2144479.499 593969.3756 3304044.1 1880465.812 579391.7536 2578279.935 2879184.027 3222978.374 2208803.472 2834097.918 1339586.946 2018048.834 582840.1156 859336.8617 1766020.654 738938.3258 2853732.321 608115.3959 2282713.402 2145470.986 1361490.946 2040116.737 578887.8007 572338.7791 562634.4172 1264523.573 2205245.748 2749186.456 2047720.275 537264.8022 1231025.597 2288404.924 1303303.732 1028930.768 617067.4461 689484.4399 738501.4368 0 0 0 1444643.883 2338918.575 2338259.304 2357541.816 1836412.844 2110204.457 2143648.326 0 2502241.297 2052785.683 2245147.034 1994745.006 1595945.913 1922041.438 2019704.885 0 3284581.832 2128110.209 2120787.221 2148065.367 2070847.992 2539029.12 2555635.997 2146314.914 1912010.362 1918807.625 1941658.11 0 1756531.635 2287156.319 1584020.808 0 2559054.69 0 2727379.772 2253059.866 1904282.803 2178500.425 2359906.304 1958563.744 1516155.176 1929553.83 0 0 531003.0889 65065.25965 0 0 2651856.632 2497511.598 1873411.836 1908786.022 0 2409562.335 2178585.579 2546168.341 2482281.04 0 0 3476108.667 1673407.39 2213710.549 2295970.022 2288898.021 2347893.166 2341122.493 2309913.375 2563344.417 2424597.915 2311617.121 2300935.56 2175562.546 0 0 2289995.92 1740037.489 0 703745.9494 2110312.709 2570500.435 0 2135853.307 0 2343512.914 2352085.176 2219629.703 2388438.502 1757064.673 1341896.478 1663635.841 0 0 557878.7021 899569.5715 349930.5918 337822.7015 2799041.989 2633288.099 2158090.728 2567235.3 2754903.851 2859490.432 2788913.109 2374358.128 219554.4977 192798.9982 3036088.999 1016368.345 2309493.212 2469624.68 245148.3595 210932.8835 349498.3863 2150990.695 1346518.153 2796251.059 2718833.095 2049729.848 743305.1159 1203444.487 1997154.158 2058680.729 1118424.069 158918.5838 2107549.267 1724151.261 760603.9037 1317318.374 2096707.658 966972.1606 1848992.533 3924949.672 1703711.825 1668701.131 1329549.995 208102.0736 265381.9184 493485.5461 239611.1522 C04572;C07177 S-(N-Hydroxy-N-methylcarbamoyl)glutathione;Methicillin M+H;M+H Multiple NA;InChIKey=RJQXTJLFIWVMTO-TYNCELHUSA-N 381.1098 32.6 3;3 381.1354_77.1 0 0 0 0 113977.8806 173246.6839 0 0 542048.3314 0 0 1106880.521 693697.7517 0 0 0 638383.8914 0 0 4533793.668 0 0 242667.5399 0 287490.6905 323571.4089 380207.8762 0 0 1000376.027 629774.068 3082851.347 0 2519662.497 0 0 864535.0668 895369.9083 0 749043.9811 0 492384.7873 0 0 557385.0035 0 0 0 0 0 0 0 0 0 0 0 0 0 0 823720.0288 0 0 0 0 0 0 0 465574.5692 509591.5642 148492.0753 0 0 0 0 830645.4897 0 0 0 0 667638.1159 0 0 231256.5687 1955775.481 0 1025947.023 0 0 0 0 0 0 317440.4149 258754.9864 0 0 0 0 0 0 0 0 316082.549 0 971095.6073 0 976613.5316 0 0 0 6622772.831 0 0 0 0 0 0 713976.9912 0 0 0 0 0 448077.9123 528980.9912 424620.7337 0 0 989188.8189 0 471381.9295 457002.9172 1033786.526 0 1568624.309 0 0 0 0 0 472007.4384 977654.3667 0 0 0 0 0 0 0 0 0 0 0 0 201067.1571 0 0 0 107563.8852 222124.9784 0 0 6482194.596 0 0 45349.59226 0 0 0 0 0 0 0 0 311952.2478 788795.0292 0 0 0 0 425135.414 524482.251 0 0 1226641.359 0 0 0 0 0 0 C08358;C14612 2-Methoxyestrone 3-sulfate;Rubrophen;4-Bis(4-hydroxy-3-methoxyphenyl)methylene-2-methoxy-25-cyclohexadien-1-one M+H;M+H Multiple NA;NA 381.1354 77.1 3;3 381.1617_25.9 2653808.429 0 0 0 5233933.681 4530755.03 2416801.38 2610777.646 0 0 0 0 0 0 3131845.601 3202296.773 1267178.589 3140800.354 3615874.491 0 0 0 4666273.63 0 2998340.403 3796739.025 1616930.937 0 1829381.79 0 0 0 1361737.622 0 0 0 0 0 1982786.772 0 2132376.808 0 2748712.105 3006932.609 3367902.27 3596404.392 0 0 0 0 0 0 3654255.767 3419118.793 335101.7941 3009347.331 1361791.27 1689361.012 977639.539 1606015.088 1942002.77 2948748.041 0 3477147.977 0 2545366.508 3011986.165 4306715.761 0 3091839.457 0 0 3760157.625 3418586.379 0 0 0 0 0 0 0 0 0 0 0 0 3314105.581 2656025.237 0 3940638.98 2600026 0 2415208.865 2371021.459 0 0 0 844094.3452 0 0 1995433.715 2089685.562 1653922.182 2025678.864 1197022.706 2035553.685 1188494.737 1496597.047 0 1049970.983 891138.7796 1711874.138 1132695.764 1197463.85 2790071.291 886301.9928 1751433.776 1154307.466 1285764.721 1603340.595 1986314.38 1947164.471 889544.9857 1173297.813 1699375.678 888764.7482 1727975.055 1432427.657 1217903.482 17978151.88 1299419.066 1270792.463 1030164.604 1424674.024 1243135.92 1293993.008 1618631.764 1409591.908 1470153.794 1553349.897 1853359.862 1928767.203 0 0 0 0 0 0 3676214.237 3635369.532 1490185.426 1542638.279 2735111.774 2849872.514 3170276.089 3702989.333 0 0 1600339.966 2884439.382 1123005.816 2119249.505 3080153.151 0 0 1595810.865 2167243.347 3565478.829 3261995.317 0 762517.5699 0 1633658.364 0 1110451.895 0 1059786.326 0 1299105.016 0 0 0 1478312.689 381782.634 3272606.88 2691162.101 2967461.368 0 0 0 999290.6933 C11015;C11152;C18645 Aldicarb;Tetraphenylphosphonium;Butocarboxim 2M+H;M+ACN+H;2M+H Multiple NA;NA;NA 381.1617 25.9 4;4;4 381.2012_29.6 0 0 8274251.475 8130085.184 0 0 0 0 249405.8896 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7376240.278 0 0 0 0 0 5776407.28 0 0 0 0 0 0 0 0 0 0 6736033.192 7194668.94 1406666.235 1209199.93 6963050.707 8226300.569 0 0 0 0 0 0 0 1708024.03 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9113669.35 8512797.919 0 652232.7109 8712061.572 6462530.466 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1190679.618 0 0 0 0 0 0 0 0 7554434.744 7834576.845 0 0 7634770.797 7324357.826 0 0 0 0 0 0 0 0 5542345.647 8935390.047 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6912715.811 6244035.295 0 0 C10784;C14974;C15009 Cannabidiolic acid;Cannabidiolate;3-Methoxy-16-methylestra-135(10)-triene-16beta17beta-diol 17-acetate;17beta-Hydroxyandrost-4-ene-311-dione propionate M+Na;M+Na;M+Na Multiple NA;NA;NA 381.2012 29.6 4;4;4 381.2497_25.1 0 0 0 0 0 0 2111208.548 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3592055.606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1301909.762 0 0 7295089.392 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5229428.629 0 0 121142.1452 0 2186190.556 0 0 0 0 0 878544.3503 0 0 0 0 0 0 0 0 0 687694.9416 0 0 3155705.245 0 0 0 0 1037126.539 0 594702.9097 0 0 0 0 0 0 132015.1871 0 0 1312339.007 0 0 0 0 0 0 2755027.703 2984445.952 1436680.413 0 0 0 0 0 0 7130361.571 0 0 0 0 0 0 0 0 0 0 1569854.582 1360025.391 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C15106;C15175 3-Oxopregn-4-ene-20beta-carboxaldehyde dioxime;17beta-Hydroxy-417-dimethyl-4-azaandrost-5-en-3-one M+Na;M+ACN+Na Multiple NA;NA 381.2497 25.1 4;4 381.2906_25.9 0 0 0 0 0 0 0 558399.4213 0 0 0 827089.5493 754832.9583 0 0 0 0 0 661619.1949 0 0 0 0 0 0 760500.0521 0 0 567310.5826 0 0 0 0 0 447459.951 0 0 0 0 0 1541711.6 0 0 944988.3941 0 0 0 0 0 0 0 0 0 0 0 0 0 0 568662.2591 1135904.551 0 0 1168960.657 0 0 0 0 1208398.926 0 0 0 0 0 0 0 0 0 0 554019.4971 0 1001393.582 0 0 0 0 770443.3641 0 0 0 1701432.135 0 0 0 0 0 0 0 0 0 0 0 0 1225383.666 0 0 0 884251.4296 1305765.699 0 0 0 0 0 0 0 0 0 0 700509.9284 0 0 0 0 0 0 0 0 0 0 0 0 0 385591.1223 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C10641;C10806;C15117;C15128;C16956 Aurachin D;Funtumine;3-Methyl-19-nor-17alpha-pregna-135(10)-trien-17-ol;1H-5alpha-Androst-2-eno32-bindol-17beta-ol;Evocarpine M+NH4;M+ACN+Na;M+2ACN+H;M+NH4;M+ACN+H Multiple NA;NA;NA;NA;NA 381.2906 25.9 4;4;4;4;4 381.2973_40.9 895022100.2 356255082.6 198064564.5 195618358.9 1230812444 1168853134 1074128097 1136679994 1072441247 1227546123 999457213.9 984767264 837258977.4 1034975999 1174523257 1074702587 1177742226 1155541089 997572274.3 1102443578 700751011.4 956849136.1 1197262315 809644717 1069700562 1144625270 1109732428 502356664.2 1300179375 208660881.5 1064949899 1104370901 1180822767 1016065993 844551689.6 274968769.6 1108622302 705097791.2 1272934976 1108512791 1196540796 949377080.4 1020496522 1016911813 1185258605 1149506211 174803543.6 173056168.5 312545518.3 305886339.9 110854020.2 118272265.4 1032570515 1076258659 697485809 1027091562 894266341.1 984859821.3 796975208 787152776.4 1032824921 1026505540 751860019 992497564.5 651107740.5 1078965607 1036315987 1119535007 1104525338 1182972158 910421961.9 1114670155 1258348847 1202039825 1110172450 1078395689 1142654496 1105976311 795253278 402336226.5 1108359633 1189355609 941997368.4 599162953.1 1220169905 1369354859 1255231327 1115950334 1226498893 1320032090 1310997866 1248198725 1193819654 1155245841 133646134.8 126579113 386574625.2 368626403 81925661.12 88152078.21 1161363055 1171547058 1059067643 994249930.8 1083577222 1225053232 1046202698 806820699.6 818984430.3 883347609.6 680475418 1264831646 1134708193 1150343653 926891084.1 637084213.1 1212145022 957450421.6 1395121645 1238993928 1297327354 1223293366 654385492.9 1067060700 1052500173 450624852.1 1184844928 1097487908 946783281.3 888675740.6 1158453902 1148495204 960581844.2 964729391.3 1011091132 1145030274 1118475817 1291508405 1014399610 1026300981 1132361651 1106508844 73594754.93 64522811.98 416639811.9 379099121.1 198034664.9 204587797.4 1209127791 1209812839 973083255.2 1317396152 1079718505 1297112377 1114735111 1348270339 436769868.8 274707043.9 931932056.7 1206787029 1084831267 1163722238 1015942057 783304718.5 659445538.1 1038430647 1268096145 1208767596 1169156008 1135209164 1072474360 962347305.2 1088999044 1178712897 865421158 893403418.5 1140725594 809415570.4 621162415.5 1072601426 662000387.9 852225031.6 1132710764 1101639168 1115232649 1122739578 1152497409 198406545.3 202096284.4 369350594.9 811647553.5 C10777;C10779;C10786;C13875;C19728;C19839 (-)-Ormosanine;Piptanthine;Templetine;1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine;all-trans-8-Apo-beta-carotenal;8-Apo-beta-carotenal;44-Diaponeurosporen-4-al M+ACN+Na;M+ACN+Na;M+ACN+Na;M+2H;M+H-2H2O;M+H-2H2O Multiple NA;NA;NA;NA;NA;NA 381.2973 40.9 4;4;4;4;4;4 381.4332_25.6 1423365.404 0 0 0 2320231.014 2275860.337 1663888.827 1245703.358 760840.3384 2151396.385 785202.6411 1472960.242 5649623.432 2140407.409 804893.1543 907443.4114 1050295.095 1766362.977 1437106.891 1031612.151 862028.2975 733161.9606 2496186.83 606857.8658 1976334.372 2021781.351 550493.9366 0 1661663.802 0 1392662.609 1396881.572 1523352.761 1088040.995 640190.1888 0 2025236.21 479761.621 2200465.976 3200455.678 2006167.198 660353.6745 1680293.55 1093762.752 2031516.791 2246545.253 0 0 0 775147.9482 0 0 2721734.669 2634457.427 1129620.719 1909485.447 2019131.474 2300738.757 2189633.318 1777583.515 1089818.259 2312605.696 284049.5978 1787643.122 777230.9588 1346477.075 2410037.615 2661668.509 1117888.232 2388431.397 967736.8793 2119455.627 2586203.523 2631578.237 1519942.895 0 0 0 0 0 0 0 0 0 929302.7747 0 1778470.5 2807478.5 2417634.182 1964895.937 1850261.371 1966347.824 2501590.748 2378823.059 0 0 0 0 0 0 2631883.488 2923887.237 1536928.158 654307.8075 1600438.936 2699530.711 1679823.247 0 0 1018003.89 2028568.059 2030671.501 2421095.418 1309857.477 1816926.616 1227687.798 812397.7953 143719.3222 3034634.695 1430776.923 2905013.154 2732763.928 1868285.422 1576468.99 2089976.17 184102.4983 1356673.469 1137785.891 1364909.981 243430.0009 2525830.168 1913616.427 0 2134153.474 234828.9179 1565339.52 2048917.454 2202775.983 1621947.835 1321185.487 2485321.405 2290043.073 0 0 0 0 0 0 2114121.187 2168573.061 1129449.733 1633706.852 1604996.79 2225889.761 1599948.595 2487195.801 0 0 1039709.343 1464179.838 1353336.052 1355286.642 1948491.131 430236.7741 0 1436101.78 1076867.638 1872953.65 2051805.14 1311544.165 1093461.973 5900476.173 1280057.927 368680.8814 1046593.848 227696.2796 1033532.526 0 3180820.075 647878.4326 283511.6675 0 1441057.707 1683223.002 1839971.83 1989173.995 2024716.7 0 0 0 1428531.298 - - - - - 381.4332 25.6 4 381.8453_51.6 2368259.183 1611333.16 1711978.874 1722165.524 2636420.143 2861033.478 547035.5965 1426240.874 1592610.819 1762990.339 4747726.256 1622076.138 1740176.982 4639847.259 969975.0903 2308569.205 1648707.449 2396469.703 1412967.895 3699756.035 1425778.741 3073550.081 1380016.345 1342539.019 2683426.456 2635301.366 916679.4834 1163185.99 1731450.352 4806550.797 1327368.2 1547179.636 1105158.705 1492144.654 1664057.136 1004184.669 661668.7419 2023717.045 1130499.172 1604225.696 1502888.993 1905935.681 3546567.933 1600992.125 3041792.8 5423127.619 1629949.063 1889340.037 1801321.54 2417183.112 4788536.33 2050444.447 1078868.069 1012412.402 1359456.209 1020323.393 1084167.041 1509515.91 1027112.495 0 0 0 1516843.715 1200243.767 4884653.996 2389284.551 0 1628307.501 0 1268467.052 2961832.871 0 829894.9353 1673082.166 0 1368241.157 2893084.167 0 1759533.911 0 0 1236525.45 0 5124777.102 1473634.411 3730479.846 878420.3764 890096.3237 1246123.902 1156654.43 1320272.183 1066200.543 3976145.825 2344410.474 2699788.443 4172668.1 1596227.977 3343834.556 3111231.777 3383481.606 997338.0878 1084565.245 953809.0807 1363043.896 871934.1857 0 1114275.705 1174679.091 0 0 1556984.032 0 0 712367.2026 0 2592130.391 1125563.697 1422235.152 2519874.555 1184273.709 1838351.891 0 2945359.16 5532395.149 1230695.029 1198862.325 620334.9768 0 1866624.438 0 1219381.045 838227.9082 1345071.443 5498520.698 940565.2714 1864070.606 1906706.373 1815785.218 3675168.957 1601450.698 1800125.878 1540557.922 2669818.017 2524096.35 1662243.773 1638345.756 1505876.368 1616381.483 1239004.688 1072563.107 3175266.988 726296.5128 1361385.751 0 2237421.34 1433300.49 5678988.594 5213629.629 1342007.82 0 1369617.823 2348248.125 1330294.632 1369938.53 2518098.503 1710928.85 0 0 736771.6115 1663624.218 1505509.158 1513581.037 761509.2005 1987853.898 1875166.21 0 1751726.332 1144843.452 0 1378810.254 2529739.532 2967385.547 1622217.873 1965795.497 2828859.283 0 1220777.615 1393632.378 1370881.089 1738907.987 5452871.743 - - - - - 381.8453 51.6 4 381.8689_27.2 0 0 0 0 0 0 505832.6133 147540.8428 169351.0911 137572.2583 3937678.265 865293.8331 975562.0591 0 857282.1189 143757.4885 152917.5699 174980.1313 2038404.626 595275.0017 176850.7936 160120.9153 173514.5935 166043.7613 1053826.667 162908.3107 155634.7367 1028575.211 139497.3041 2902755.577 809338.0574 166309.6368 948058.9873 167976.5955 158134.9061 3272899.351 143553.1136 167287.7363 156234.5678 179097.8441 901594.6974 142222.662 1782245.426 0 922385.3535 2480548.551 133940.5068 0 0 0 0 0 0 0 0 0 0 0 0 2445663.225 0 0 0 0 0 2626492.819 0 0 3436384.927 0 0 0 0 0 5715001.492 0 0 0 0 0 0 0 0 0 0 0 0 2894335.793 0 0 0 0 1282797.262 0 0 3794032.616 0 1220387.956 0 0 1627725.67 170673.2917 154997.0897 167425.6614 150438.2439 3273213.586 0 182898.3291 0 0 0 0 0 0 0 0 140325.5853 142007.3794 0 176055.1949 3498166.922 2258986.885 164487.7926 153211.5012 1745419.63 0 179373.373 0 122618.9048 0 0 0 0 148459.6626 128955.5005 144314.3727 0 495090.341 777922.045 0 1180027.871 0 95596.67453 0 0 0 0 0 0 0 2176240.047 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 945848.53 2514452.407 0 0 0 0 0 0 0 0 0 0 0 2768258.233 0 0 0 0 0 0 0 0 0 0 - - - - - 381.8689 27.2 4 381.9051_51.4 0 9461403.257 7411017.121 3194950.952 0 2014145.314 0 0 0 0 0 0 0 0 4967267.214 0 0 0 0 0 0 0 0 2759114.644 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2652240.673 3604613.186 0 2698772.26 5185620.352 4184784.636 2810519.123 2038895.456 2643919.919 3911416.603 1778914.486 1947103.422 0 0 5674191.475 0 0 0 3477027.291 1646791.376 2606531.078 2280513.31 1342328.07 2823104.278 3440342.65 0 1476424.921 2164173.963 0 0 0 3848939.976 2538928.535 0 1215776.722 1411575.14 0 2337101.284 0 3615210.483 3860457.608 1831416.78 1238219.137 0 9923109.579 0 0 0 22278048.97 2008997.984 1393275.182 13005399.99 3641817.15 1642230.683 2170070.016 1756342.429 2048779.601 2816879.882 989470.168 0 2651474.03 0 0 0 4481174.192 2780595.2 0 0 0 0 1318795.246 2857026.507 0 0 2018919.916 1101599.364 0 2699427.55 0 2053932.858 0 0 0 0 0 0 2297089.906 0 0 0 1850786.13 0 0 0 1680735.518 994172.6504 6622297.48 12692395.51 17165950.95 7238865.235 4434306.393 4879908.581 903285.6038 1905204.647 1974339.965 2288809.759 1626579.109 3143232.715 0 1040092.545 0 0 0 0 0 0 0 1557032.04 0 0 0 995296.2632 868762.3713 0 0 0 0 0 0 0 3083422.493 1498680.326 0 0 0 0 0 0 0 1466737.059 958349.8905 3667023.852 16827181.24 15571938.22 1787729.572 - - - - - 381.9051 51.4 4 381.9246_64.9 5089277.001 1104052.119 1318428.691 1451459.689 348850.761 1028762.058 3608775.55 1993768.004 620458.2105 2280655.025 1303416.795 1696364.772 1099706.781 1517449.814 0 0 0 0 0 1792878.912 0 0 1101552.268 1391293.231 826923.8073 1703646.674 1337954.961 2950300.505 1290027.111 0 1612728.009 0 0 0 0 954808.689 1813527.734 0 964828.6102 0 1099368.288 0 0 0 0 0 1727320.16 2030796.608 1533606.181 2375415.92 2055655.004 2519236.695 845749.262 361682.622 1369909.277 1215759.541 1607539.944 772355.7821 1344777.369 1923356.749 0 0 2917030.126 1218054.814 0 0 1268575.992 1693359.041 845242.2319 1540446.925 1536637.556 0 134269.9518 95560.82692 0 1063227.639 0 0 1719911.1 732050.7363 2568124.187 1129660.936 4023727.153 755908.4253 3738620.986 2164656.915 1067714.447 0 936373.1396 2864329.068 0 0 1079381.734 480955.4482 2269884.192 2192543.803 2487140.175 2032172.496 2192912.992 2107144.566 1344264.438 708543.5043 1693580.878 495893.0768 0 0 648374.9161 0 0 0 0 2790849.482 2243626.309 3505435.998 3276531.949 0 0 951058.4522 0 2177992.216 598068.8869 0 1971536.132 0 754560.1303 709751.5153 1463355.206 1852417.486 1424521.599 3144020.687 1926913.19 1952052.616 999899.79 0 1419196.883 2733761.76 0 573110.2236 1615078.751 0 487937.2113 1442095.441 2107357.414 2077767.633 2298925.508 2224615.058 2579196.271 2564805.758 791547.9296 684325.0099 1289518.034 868178.1778 0 0 0 0 0 0 1301808.767 2260925.097 0 752848.3261 0 0 0 1660557.725 3938113.059 1207915.216 0 2296390.692 0 0 0 1597134.838 1170981.636 657111.6148 873273.6548 607734.8304 0 0 1059965.247 775334.3659 0 901087.9302 0 0 969292.948 2389205.84 2423579.076 2421457.686 5384891.934 - - - - - 381.9246 64.9 4 381.945_59.3 4288206.064 1645918.715 1642868.23 1751841.605 9444551.779 9192332.198 6482427.572 6358950.189 6286363.024 6570171.496 6469967.703 5830172.687 6570181.802 7403536.339 6810493.049 6849823.771 7704022.715 7260383.685 6491963.278 6111306.467 5292397.007 8316276.951 6782005.912 6947747.165 12543957.32 13653285.74 8096121.156 5323545.885 7852797.48 7433433.628 7727244.773 7120374.275 8318745.246 8795378.827 7915901.794 6140300.477 7360734.412 8224549.136 6937097.82 7707795.718 8227106.754 11370061.06 7764181.989 7875119.957 13159952.32 11974289.63 2060155.965 2194134.173 2306809.726 1267731.854 1677386.473 1453689.155 8069925.22 7996518.671 9903073.068 6281899.353 6757015.196 7193287.573 7739957.215 5096969.539 6357323.093 7923441.008 9519251.226 9141013.783 7021677.333 6780374.464 5750681.994 6325913.23 5819871.1 7208210.183 8563608.448 9787969.465 7495355.744 7656006.839 7852923.951 7829752.174 9007645.529 6542357.787 7722269.221 7265769.077 6712120.598 8588408.694 8412478.179 8269761.52 9233419.433 8258548.841 7172523.927 9230329.597 8642793.978 9267067.222 9757450.961 8901631.036 10153493.41 10895213.68 1125288.896 978991.7322 0 824861.276 788470.1138 0 6855505.172 6671830.264 10008115.99 8074924.962 9391841.191 8927795.339 6664855.534 9940903.232 8020884.711 10451029.06 10271098.93 5221372.914 11592570.14 6490418.321 6813178.717 7682766.538 7763754.119 6700072.166 7043499.52 7236667.607 6266029.66 6144673.756 6984397.873 8979266.394 7847229.351 7724150.15 7005435.108 8861183.843 8750561.794 6475354.526 8393614.753 7695907.548 8437422.669 8262939.959 8496002.848 7389815.25 7150071.263 8630087.837 7768565.63 10515676.83 8694922.139 9011337.416 1296975.543 1405836.674 745999.1171 775412.3344 1232827.869 807744.3697 6274446.404 6599825.921 9720624.629 7582431.401 6752772.444 7374319.709 7673539.979 8787254.819 8850039.798 7900554.387 5546339.173 6311318.386 12860316.65 9927272.058 7211318.394 7538220.341 5448368.343 8156245.572 7719632.917 6180690.381 6256708.411 9670218.662 8668097.454 7473931.043 5991472.697 6245184.48 8098798.674 10580169.32 9146784.683 6720988.462 13514902.48 7480635.515 7037933.49 8501918.577 8871688.182 6587187.422 9594679.548 8577505.06 8592975.605 1397512.355 1362057.093 639887.8944 3526001.008 C07765 Methyclothiazide M+Na Unique InChIKey=CESYKOGBSMNBPD-UHFFFAOYSA-N 381.945 59.3 4 381.9859_121.2 0 10686889.7 14675111.41 5970078.723 0 2201073.62 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9941123.138 5138052.282 4448574.326 10873070.06 8387166.294 5688386.345 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8838938.638 8239729.989 3778117.341 5959891.545 4466656.114 6046035.61 0 0 14593932.42 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6609906.915 6309977.869 7072039.193 8142430.189 7896820.346 7832656.5 302011.0547 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6460204.899 8091806.535 3868970.93 2324535.247 - - - - - 381.9859 121.2 4 382.0572_77 591071.703 1899692.427 1338641.816 1220748.516 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2057029.024 1548193.892 1660175.554 3249127.069 1163696.363 744076.3665 743618.9807 0 0 0 1800168.647 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 597642.9115 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 817246.4842 850951.9 1254453.619 1060266.684 865588.9049 914190.5504 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430412.759 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 724114.5508 0 0 0 0 0 0 0 0 0 937353.0549 926474.0494 1268028.571 1479779.924 1154690.218 1023190.944 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1077491.209 970298.502 1701332.745 2460981.444 C11097 F5231 M+H Unique NA 382.0572 77 2 382.1204_72.4 0 0 0 0 1610066.723 847823.0741 0 0 0 0 1136026.822 0 0 0 0 0 0 0 0 0 0 283656.1024 34414.13565 0 816578.3347 1031430.409 0 0 0 0 0 363865.2536 0 0 0 0 0 0 0 0 0 273280.6379 375755.5455 340252.8455 410985.0711 883206.5384 0 0 0 0 343741.1302 395552.2774 347224.0902 547936.6387 0 0 0 0 0 0 0 0 1470047.937 0 0 0 0 0 0 0 0 455227.849 255832.783 230690.8128 0 0 0 0 0 0 0 0 0 1236443.974 0 0 0 0 1235816.683 0 0 2771325.326 544954.068 478228.4985 315645.6087 326220.9192 0 0 0 0 296055.1843 307368.2915 0 0 0 0 0 0 0 665327.5089 0 0 570459.6282 0 0 0 0 0 0 0 211248.4676 0 0 0 0 0 0 0 0 0 570309.7961 0 0 0 0 0 0 0 0 0 479979.9393 475138.9086 0 2246705.821 0 0 0 0 959244.0352 0 376447.4164 0 0 0 242494.1359 662311.7989 0 0 0 0 554315.8583 783571.6264 0 0 0 0 1017009.864 1199725.008 0 357572.9897 273971.8828 194237.6272 0 870048.2763 311583.7037 891820.3972 0 911434.3715 0 290018.8883 510448.5131 0 0 0 742633.9038 374329.4475 333102.9944 0 0 0 0 C07865 Rabeprazole sodium M+H Unique NA 382.1204 72.4 3 382.2797_15.3 676869.112 90880.87554 94150.13101 76984.83771 140041.1524 172854.0478 141132.1309 65120.79112 259126.8237 0 194603.7878 601641.5507 1868366.446 0 0 0 217130.9582 60338.35265 0 0 215912.9227 64519.08766 0 791377.6048 83164.71867 76410.18331 162786.9232 1605805.688 489324.4914 2011699.019 1158486.087 0 181626.4058 251622.367 8886892.491 6831494.445 1426866.255 69623.07867 77970.47214 91793.91914 295399.054 1578438.117 79194.02785 0 61729.9069 107231.7531 41342.46397 95634.33288 85247.49588 3506909.51 209625.115 101017.6289 0 155347.2622 647959.4962 196539.1643 0 864947.3604 8443605.079 0 0 1145072.098 0 0 0 351445.7522 496216.9739 529111.2658 0 341562.9298 912984.2912 826638.8189 248273.4098 182574.7606 1077978.099 95066.9507 1682508.142 0 165518.9658 0 0 294959.5034 290009.4621 616881.6123 440809.0328 847118.4907 765536.8314 437470.5483 91468.2007 606878.4227 614804.9387 183179.7758 0 0 217048.3601 168000.7997 4113121.968 0 103391.4256 98784.03803 97555.27462 104623.0407 176003.4853 0 134164.0594 561403.6411 1092925.883 1569318.536 4560732.613 0 477354.0689 0 429262.1447 2819646.464 5900707.355 281139.4362 1524326.087 6767824.277 753699.4121 308775.8399 108965.2206 190709.3563 195129.4826 139062.3197 157600.2342 149544.8314 116332.7314 330790.2867 268254.5305 40350.91945 210047.6463 0 121255.3896 112292.5142 253076.5457 119468.3278 236536.7184 717623.8941 403221.4223 3962746.247 192615.2387 267479.8202 162802.6753 109505.4583 229546.8987 0 0 0 0 0 761582.268 0 0 0 1024645.097 216334.109 0 0 0 0 0 0 0 0 3416472.33 931816.5016 3064828.892 0 0 1754765.952 0 0 2001212.452 2546394.105 2280367.052 5259012.302 900793.3133 0 1771768.674 0 0 0 2479718.968 0 0 0 0 0 0 0 0 - - - - - 382.2797 15.3 4 382.3007_40 204938563.3 81242981.62 46463918.1 45094246.31 281719455.7 271865719.6 232682074.8 254635699.7 215750899.4 267523227.4 225207355.3 213692313.4 178534048.7 210936770.9 266580794 243914583.5 262082562.5 262409017.7 229731067.1 244858802 161583147.9 216831969.1 289064792.3 170533240.3 256621864.3 257545881.6 239616582.4 137781063.2 277180740.7 32113219.67 239256687.6 238031413.1 267484363.5 227914438.4 165465918.1 58676589.3 252469952.4 138251021.2 290636154.1 242536869 265824951.3 201199823.4 221250567.6 219504751.3 265584282.1 261482614.7 41280753.29 42940612.53 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328985.8335 3015866.25 0 0 0 433984.3359 793155.265 0 0 0 0 0 0 73251.18627 0 0 0 0 535228.3598 1185655.216 0 0 0 0 762481.8551 2086751.842 1715231.94 0 0 0 705011.6681 0 0 0 1280361.084 0 0 0 0 0 0 1829733.766 0 0 0 0 1097344.078 0 1253358.624 0 909665.9836 1176009.357 0 0 0 0 - - - - - 382.8761 49.6 4 382.8866_77.9 0 1750441.243 675352.4089 2365833.775 481047.0138 0 0 0 0 710534.1433 991228.004 598904.2 305812.7394 432415.4398 590148.5791 1042120.854 674306.3776 304499.8943 2261351.64 0 0 3490891.284 0 620967.4464 354330.8309 645545.6436 0 769379.5737 1050438.859 302034.899 0 546797.983 0 822189.6419 0 0 0 928065.7636 674325.7245 1189176.822 1345840.829 0 1339999.225 662622.0136 0 324448.555 1076992.893 680251.9355 1392765.113 1814783.692 1153193.362 920943.8038 1070715.625 310652.2772 489534.5978 694596.4771 923451.9344 1069792.812 541553.1427 0 569175.9127 0 2632001.146 0 2757717.984 945488.7026 954574.9468 0 701829.2002 701943.4554 0 1812419.203 331945.1808 340569.5798 517688.2923 1153680.208 2261638.834 0 558215.0948 445215.0071 0 0 84019.86085 784770.5369 449572.492 0 444414.3439 963763.1653 517976.0135 0 531812.289 668486.6557 0 0 791166.4125 841349.1997 1625637.708 1593774.286 990415.5647 1306630.453 2237012.29 511333.5253 452569.6687 0 0 0 0 675013.8807 0 0 480782.8688 312276.957 0 361101.0425 0 581423.3898 504903.6597 428854.8036 617936.195 463684.3697 0 374980.5495 213408.3024 0 2415669.055 0 0 1212102.274 0 0 0 393711.7727 1104215.976 0 0 510663.7476 792309.765 2475919.276 0 0 4651288.117 0 819830.185 0 1119531.108 778235.9162 1436013.472 1126402.436 1074246.507 0 0 0 573265.4837 685365.4091 1122964.444 0 0 0 590498.5732 412752.6378 0 2965969.454 0 0 0 0 465901.1078 0 0 1044679.879 0 0 0 0 0 0 0 0 0 0 0 0 592323.1137 2031370.56 3166645.178 0 0 805477.345 803869.4556 781446.5044 0 - - - - - 382.8866 77.9 4 382.919_60.2 718468.4793 0 0 0 0 0 1791964.062 3158481.132 2428256.958 3290369.386 3512511.616 4283369.688 3490684.123 2961868.208 2464462.001 1948848.807 1171824.315 1875298.544 2825632.408 3305279.075 3437061.848 0 0 2769787.084 1034571.4 0 968610.1997 3925496.581 2656847.06 0 3495089.989 2581782.028 2008023.547 0 2295991.407 3300863.744 1240025.806 1883640.681 2079147.913 2651289.692 2993550.579 0 3147846.81 0 1371967.984 1573699.278 0 0 0 0 0 0 835768.4262 1675364.489 3409897.3 2888715.961 2006490.867 3041476.598 1933847.209 3916496.902 1654652.088 1785772.073 0 3056968.625 2313493.225 1479527.122 2559691.4 2775317.296 2989275.495 3163632.102 1049849.282 0 2426131.853 737260.7699 3995421.917 3539462.168 1258577.47 2772366.079 2926289.33 2196391.192 2371544.194 3670635.158 2266385.895 2742198.57 1716220.249 5718373.271 2674641.676 1865770.775 1918080.517 4600263.711 2027272.043 2466969.653 246005.5688 0 0 0 0 0 0 0 1302013.309 1668596.205 4961950.668 1829169.692 1563682.228 1657477.601 0 1940827.481 2008070.239 0 0 3605867.308 5930272.404 2727723.767 2271180.627 1928717.995 2585633.696 2587007.096 2636091.31 4016509.883 851033.4195 1043891.447 2359307.882 1143735.404 1576469.254 2572898.157 2431483.414 1310185.641 2856908.046 2547442.555 3137018.527 1849481.675 2391700.449 1959392.549 4019832.513 2378302.374 2669230.119 2398508.541 2875799.88 770614.1689 0 0 0 0 0 0 0 0 1194924.242 1801906.211 4303978.283 1973378.385 1486125.04 1466332.442 3310709.815 0 2620464.887 0 1735098.936 2288859.426 3933772.867 2928048.3 0 0 0 3177124.998 1551789.576 1381632.365 837273.9409 1094389.217 2569148.672 2410657.967 1417550.924 5168974.236 4801773.206 2530447.599 3409663.266 2384322.393 1856027.24 2734214.05 2224921.339 2101224.827 2952148.465 3667950.733 0 2202637.101 1812932.486 0 0 0 1284936.621 C18779 Clopyralid;36-Dichloro-2-pyridinecarboxylic acid 2M+H Unique NA 382.919 60.2 4 382.9425_60.6 0 922904.6486 660442.8719 449456.1261 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2868781.616 3077386.224 0 0 0 0 0 0 0 0 0 0 3274979.872 0 0 0 0 0 0 613268.0433 2816994.27 1197477.996 1479385.694 0 0 0 0 0 0 0 1657342.241 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2679613.472 639679.8592 0 1365360.659 1537334.692 1610647.716 0 0 0 0 906893.0159 2523844.374 0 0 0 2225558.916 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 956038.2004 1170036.173 0 0 0 0 0 0 0 0 0 0 0 3058110.873 0 0 0 0 2772621.386 1150599.292 1453166.329 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1080599.489 0 - - - - - 382.9425 60.6 4 382.9485_60.4 62740099.59 19663263.45 19919149.52 20094330.09 134373248.9 135542843.8 85621707.49 88625469.24 95245371.47 93682748.71 90030568.57 76382665.35 90651823.57 106313875 95120329.22 109528960.9 108887130 106992323.4 101059141.7 88627342.13 83530697.87 131057442 92333916.28 106001421.5 131086089 136051532.5 93285950.13 77186322.71 115289857.7 109897665 110005606.1 108237092.3 117454438.2 136240730.1 119126368.3 88811160.31 100935838.7 128020423.5 101203044 112703232.8 121515131.6 141426863.9 113680778.7 118801970.5 132979697 124602128.5 20777810.6 21452076.07 16174372.77 0 20693384.2 25479730.73 111951699.7 110595338.7 115041625.9 90785173.87 94704446.79 99659250.33 112888537.8 76223465.12 101953493.9 113521285 130139544.2 118368819.4 104257645 95636786.84 85816058.34 88289883.62 78653223.56 91888261.69 116723908.5 129908405.5 100955516.8 101613011.1 103099111.6 114893078.3 127133465 88852750.25 108026827.3 99617641.62 96958631.55 112231800.5 109154797.3 110752856.2 126860646.2 94215044.93 99434932.71 118980457.4 116548309.4 131016261.2 125310624.3 113417260 135340073.5 139922480.8 22830916.96 24841645.78 3786148.324 9311905.321 25069510.48 24931931.59 95771354.06 92804804.06 93041452.51 106367233.6 111384077.1 122638938.1 99567450.2 132380231 118840628.6 47283893.84 141958609.4 73718107.97 131000635.6 93825033.66 94045707.48 107044994 106596091.9 99335644.78 100274542.8 102139810 90620056.92 88840252.5 102999748.2 122675095.9 98721437.61 105636990.6 106385877.9 125027181.5 120458402.9 95857856.58 121502302.6 110635737.7 117994104.7 116017797.7 119804790.1 106551501.1 101369231.4 121278237.9 112963084.9 152356003.2 116297377.1 118843530.1 20486885.05 22673603.31 7867163.5 17160574.44 23278601.53 24469001.48 88906848.83 91977762.34 122224938.9 101724726 88284826.78 97133231.92 108910733.7 120110850.7 120659258.6 110741762.2 85777445.58 89486642.79 138068793.6 123465117.6 111125145.7 114521808 100155030.1 114121894.5 111972137.6 87704540.84 87065969.18 135842492.6 121060972.4 101002632.1 86598387.68 90043693.95 118775842.9 144888241.4 124946217.3 97699762.63 109073878 110946784.8 107628336.1 115342008.8 124428133.8 95832923.51 119529101.8 108134890.7 109915210.1 25381771.72 26208466.68 17819214.59 68092289.91 C18970;C19088 Chlorthiophos;Monuron-TCA;Monuron TCA M+Na;M+Na Multiple NA;NA 382.9485 60.4 4;4 382.9907_12.3 0 120798.2005 306258.6407 194156.6859 0 0 0 0 0 0 0 0 0 0 0 0 227752.2538 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294975.09 319345.2605 664762.164 475752.1918 656611.5692 483410.9767 0 141470.8262 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337938.9654 377420.6082 437436.1616 362816.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 482221.871 225821.2835 255853.533 255398.3377 0 0 0 0 0 100232.4514 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 117672.8722 0 0 1659416.186 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205753.3545 205154.0542 246360.0626 0 C11151 Phenylmercury acetate M+2Na-H Unique NA 382.9907 12.3 4 383.0399_75.3 4153116.619 12849202.91 2612148.649 4669972.07 656863.0152 548991.3529 379860.8774 805007.0138 0 415460.4705 754688.73 83215.17933 0 913578.5879 0 1008488.535 0 485908.8801 460480.364 0 0 0 0 881269.4919 0 454534.1351 52583.30092 0 0 0 0 0 0 0 0 0 0 0 670148.7049 0 0 0 0 538274.3866 0 543341.3039 6643478.04 4147949.4 13981784.94 10951389.06 4549450.373 0 0 0 0 0 0 1005216.762 0 0 1434074.056 0 0 0 0 0 0 0 1925966.652 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4001243.144 3779984.436 9423562.879 8078781.847 0 4284986.37 0 0 774757.8498 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2219183.592 3278091.654 8815582.761 7847961.559 0 0 0 0 0 653415.9438 0 0 0 0 0 0 0 0 0 0 3422876.753 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2245049.613 0 9536270.45 0 - - - - - 383.0399 75.3 4 383.0658_78.4 0 0 13325909.06 7857226.425 11154789.23 11774510.55 451493.4742 1691037.397 5656725.504 7764687.511 8907053.901 6952417.831 12124313.54 6648450.332 2750427.446 9839943.758 4084020.213 620512.7624 6306834.616 2623701.324 6233732.475 8778051.44 1958759.001 1994450.783 14069421.12 14276064.04 2568371.915 6816650.138 6520569.242 4180878.572 2865387.693 2701854.504 8978903.934 4549615.836 7575567.295 4925824.362 5536072.704 5100226.036 1280541.358 2598841.265 3549576.891 10436461.51 10437830.97 9003562.653 16341560.75 15514511.67 8971321.898 10673724.97 0 0 7863465.598 9140924.572 2034323.523 0 2939626.404 1987422.608 2201586.299 0 3377870.491 4785192.847 0 3900837.274 11878972.85 0 4787504.343 0 3003146.531 5395243.156 4486513.774 4663863.152 3072060.425 0 1560468.543 1588556.544 3482140.016 12658431.42 4071376.331 2810318.446 3392157.42 4997501.798 5845008.969 2948140.968 13234479.46 10596882.57 7768032.417 18461786.46 8207475.488 3615776.071 3232846.578 10965223.04 3916134.72 8250289.158 13726386.83 13341203.49 6628730.495 7981063.087 0 0 7196825.842 5410579.931 696097.2944 0 16055774.68 2558513.943 7789041.907 3728547.083 4200264.602 3362140.599 7153161.639 3017726.42 9767680.928 2567481.806 13478080.61 7616172.966 1840940.863 1875016.773 3085653.823 6839307.449 5553626.562 6870810.248 517626.2879 427155.8405 4055502.857 4973497.389 8438367.834 11593503.35 2657393.844 5092907.168 19226843.71 10794728.8 11294974.3 4659505.57 9106299.229 2699165.417 11104536.93 3714018.794 2670865.145 4114613.615 12522347.41 3933237.476 10741600.13 10379495.24 5770427.077 4794062.535 0 0 4087666.96 2696667.342 0 0 8474377.261 0 0 0 3993903.766 5035516.914 4416377.455 10545666.08 2771930.603 4889128.76 10607654.83 11743893.81 13260798.93 8687160.003 5125439.002 7209015.019 5722897.037 0 0 10315590.91 9825980.128 6260425.469 0 7914174.907 13588069.74 18390249.91 8238841.263 3588329.712 18015144.84 8744308.349 4553882.687 9588530.701 5922977.124 8022327.514 8712055.626 7331227.069 7164815.752 3421368.556 3611500.691 0 620403.415 - - - - - 383.0658 78.4 4 383.1109_63.7 0 365429.0976 0 0 0 0 0 0 0 0 0 0 0 0 0 0 117263.5621 0 0 271633.0908 0 0 0 0 0 0 0 461893.8353 0 169999.0763 0 0 0 0 0 0 0 0 0 124360.3558 572522.1273 0 0 0 0 0 2125436.939 0 311273.0234 103423.4204 0 0 0 719879.982 660760.8236 0 0 553041.4657 1261431.686 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 846313.9617 0 0 0 0 0 0 0 128078.8665 0 0 0 0 0 0 0 144910.592 0 0 0 0 1089985.456 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 81464.3443 9693.887973 0 0 578958.5021 0 121661.1763 578990.8724 0 1852439.564 321272.4656 0 250604.0305 0 0 0 0 0 0 0 360831.2515 0 0 544554.0216 0 0 0 341558.7176 2488394.538 0 0 0 594065.6756 0 0 0 0 0 0 0 0 0 0 0 0 73417.4131 0 C01795;C03502;C03946;C04074;C06163;C07771;C09403;C09467;C09526;C09553;C09576;C10305;C10553;C10729;C13751;C14940;C14963;C15555;C16978;C16989;C17778;C17809 Columbamine;Flavonol 3-O-D-galactoside;Flavonol 3-O-beta-D-glucoside;Flavonol 3-O-D-glucoside;Isoflavone 7-O-beta-D-glucoside;(S)-cis-N-Methylstylopine;Tazobactam;Elephantopin;Goyazensolide;1-Peroxyferolide;Jatrorrhizine;Vernodalin;Barbaloin;Aloin;Aloin A;4-Demethylpodophyllotoxin;alpha-Peltatin;Benzamil;23-Dihydro-2-(4-hydroxyphenyl)-5678-tetramethoxy-4H-1-benzopyran-4-one;2-4-(Acetyloxy)phenyl-5678-tetramethoxy-4H-1-benzopyran-4-one;Flavonol 3-O-D-glycoside;Flavonol 3-O-beta-D-glycoside;Isoliquiritin;Liquiritin;Liquiritigenin-4-beta-glucoside;Isobarbaloin;Aloin B;Polygonimitin B M+2Na-H;M+H-H2O;M+H-H2O;M+H-H2O;M+2Na-H;M+2ACN+H;M+Na;M+Na;M+2Na-H;M+2Na-H;M+Na;M+H-2H2O;M+H-H2O;M+H-H2O;M+ACN+Na;M+Na;M+H-H2O;M+H-H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple NA;NA;NA;NA;NA;InChIKey=LPQZKKCYTLCDGQ-WEDXCCLWSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=YNWXJFQOCHMPCK-FPYGCLRLNA-N;InChIKey=DEMKZLAVQYISIA-UHFFFAOYNA-N;NA;NA 383.1109 63.7 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 383.1157_71.2 48590087.17 9754741.636 44349929.8 46385344.5 56389395.94 55357925.72 70991209.09 85866680.45 96186310.18 157087899.9 152806881.7 193490663.7 93351644.53 113497633.6 68043446.82 92600161.25 57575794.66 49157369.06 102749941.5 135162553.5 176544337.3 76244942.4 50944160.19 83797300.16 53266297.4 54175074.8 58169907.45 210737874.8 100441065.3 87250108.77 76641162.29 90424188.47 60929334.47 70584998.75 79166938.41 151791097.3 175030798.6 78280058.28 81298781.83 73334982.04 64555963.64 77339568.04 126969227.7 110034259.3 53100495.37 53683584.44 45339275.24 47343065.31 9071439.468 12292008.47 20070084.78 20591141.73 40091899.87 39639942.41 97821799.29 112641273.2 101833210.9 87762643.95 83831706.99 249850252.3 94348364.18 91113217.97 92878143.6 67848508.35 82006148.64 70351208.46 115741978.9 117963011.3 164646266.7 120970496.8 67899435.9 67497015.96 37742287.81 37810010.5 114574993.4 141561004.9 58105650.17 117565933.3 100327651.4 85396447.38 98489024.18 93732619.35 136090796.5 106661709.5 70778749.4 152480863.4 103377789.3 59639844.25 90490088.86 103591677.8 69973392.78 86668811.47 52180741.81 51063619.65 19719780.01 19997824.39 11741761.99 4799198.515 30814961.61 30480640.43 33133721.35 32141060.26 145435198.2 75724402.98 74134863.08 61222931.4 109757647.3 61670552.69 105308215.7 92776894.58 19767556.95 152106003.3 98463409.78 159529069.8 89275608.2 78848931.89 72963212.85 131440984.1 129624601.3 124706942 32424835.29 32140116.35 129915081.4 58952815.02 84459359.42 141752126.5 95394505.59 66125229.19 145720870 129438834.9 106481668.7 81413403.18 112263965.5 74819583.22 163265753.7 101589397.4 133490393.2 79853372.11 151783603.5 44088877.05 49758579.1 48662022.1 28054876.38 28796887.39 5580423.223 0 47692806.47 48148956.74 32601871.51 32379811.31 90397922.29 72157525.62 70009466.46 77944393.76 120022400.8 71719084.65 58944548.66 63043616.2 116438373.2 155831818.6 72086942.65 150524408 93300523.63 63129707.47 99146955.44 79638019.58 86728630.37 31342219.94 30619089.75 67627443.71 91025000.8 130883839.2 55246128.53 169272879.3 151590337.6 136439715.8 95682402.68 92916798.07 87278961.8 122875247.2 171654651.7 100506490.5 70953555.51 184531202.8 91321729.15 54996933.54 55217488.58 50663798.61 53887418.76 0 106753169.7 C10546;C12420 Austrobailignan 1;12-Deoxyaklanonic acid M+H;M+H Multiple NA;NA 383.1157 71.2 2;2 383.1245_70.8 0 0 0 0 4923542.132 5493057.37 0 500836.1443 0 885142.6957 969680.5617 0 0 1278908.953 0 973469.5619 0 542353.6481 0 0 1224037.307 0 1996078.189 852430.1977 4631456.671 4497707.565 0 0 0 0 0 708660.0176 0 752085.7717 0 0 0 0 0 0 0 0 1226435.043 1199460.25 4226275.845 4826265.326 0 0 0 0 3962000.745 3986520.109 1734411.143 1488818.339 0 0 0 0 0 0 0 0 0 0 619839.7245 0 0 0 436828.132 0 0 0 2720778.774 1817784.995 0 0 567967.5578 455875.378 0 0 0 606021.9854 0 856239.2506 0 0 0 0 0 0 0 1425667.324 6255145.592 5002262.678 3774382.126 4093770.442 0 426954.7516 1503924.821 1287298.525 2346248.015 1801300.991 973869.9935 0 0 0 0 0 0 0 0 0 0 1075499.991 0 0 0 1161959.188 1311266.421 0 1896000.076 1558864.775 0 756151.8994 0 1521907.875 0 1931850.271 0 0 2417264.233 0 0 0 0 0 1006100.395 1705448.682 0 3549196.617 6566023.688 6804921.327 909159.372 1020803.172 358277.1098 0 0 0 587726.4464 540973.9268 0 0 274445.17 0 0 2208229.212 0 1949951.391 80779.69086 0 3676735.622 3173361.742 0 0 0 2047631.237 0 0 484588.9899 3759325.187 1744508.403 0 0 1918025.507 3654503.639 0 0 963851.4648 1719999.253 2826118.035 2698017.513 0 0 1629472.748 0 5571716.989 4404662.73 0 0 0 0 C00604;C06446;C06629;C07713;C13487;C14862;C17754 110-Phenanthroline;o-Phenanthroline;2-N6-N-Bis(23-dihydroxybenzoyl)-L-lysine;6-Methylpretetramide;Nitrendipine;Metofluthrin;2-S-Glutathionyl acetate;S-(Carboxymethyl)glutathione;3-Methoxytyramine-betaxanthin 2M+Na;M+H-2H2O;M+NH4;M+Na;M+Na;M+NH4;M+Na Multiple NA;NA;NA;InChIKey=PVHUJELLJLJGLN-UHFFFAOYSA-N;NA;NA;NA 383.1245 70.8 4;4;4;4;4;4;4 383.1811_122.1 0 0 2461016.323 3197541.784 3695639.314 2558014.555 343907.636 1358178.121 0 2067949.432 0 0 0 2211032.33 0 1671032.862 539563.177 804188.9368 512579.4476 0 673107.3583 1725847.701 443298.5373 0 0 1492172.146 0 1094671.596 0 0 0 0 0 1115662.619 0 0 0 0 0 0 0 0 0 0 0 1716067.367 4019961.409 4222427.945 1270414.936 0 3092670.193 3535870.942 1544484.659 1071875.97 1598036.307 592731.2693 942235.1455 0 0 754276.1659 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1135264.543 0 0 0 0 805097.2159 0 0 0 0 0 0 0 0 0 0 0 0 3540525.903 3680554.128 0 334916.8686 3326378.123 3588410.143 1071249.034 303909.2468 1466242.657 833403.6629 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1514371.203 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3479059.056 3561495.146 584528.0176 802480.5366 3098071.33 3760195.733 894247.4028 578242.6337 0 0 0 0 0 0 0 1347178.807 0 852700.9738 0 0 0 1064185.553 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3790387.193 3790532.979 924940.8574 0 C06046;C09725;C11560;C18880 Salidroside;p-Hydroxyphenethyl alcohol 1-O-beta-D-glucoside;Tyrosol glucoside;Shiromodiol diacetate;1-Carbazol-9-yl-3-(35-dimethylpyrazol-1-yl)-propan-2-ol;Piperonyl butoxide M+2ACN+H;M+2Na-H;M+ACN+Na;M+2Na-H Multiple NA;NA;NA;NA 383.1811 122.1 4;4;4;4 383.263_29.3 0 0 0 0 0 0 702513.6918 2719790.033 2576478.64 2440932.661 4121054.962 3342933.735 3084886.781 1662498.423 2131427.258 1820155.059 0 0 3094171.086 0 2504631.179 0 0 7239099.664 0 0 3384630.161 5554652.534 0 4353789.11 3228222.864 4959259.438 0 2868182.995 4997613.866 6231522.197 3609850.521 2280470.593 2138966.919 4100811.211 2646021.892 3508283.409 1791896.634 2122476.595 0 0 0 0 0 0 0 0 0 0 2846521.518 2172477.025 0 3874897.403 2042953.964 2383478.699 2663749.723 2999140.791 4153867.138 0 2086940.548 3947273.664 3039769.458 2475398.076 3335467.441 2949200.963 4055108.092 4333046.54 0 0 2919446.194 3982652.077 4007457.772 2315421.604 3009358.969 6715468.862 2773643.1 3516610.522 4184448.444 2832872.63 3516887.485 0 2658624.321 3196393.377 2472695.153 2554325.153 2520204.527 3452737.737 0 0 0 0 0 0 0 0 0 0 3233773.486 4512708.067 2867233.366 1991223.587 3661046.837 6806185.342 6864873.918 0 0 1670706.325 2424722.124 4206920.244 4281252.353 2569737.815 2682778.535 5364931.961 0 0 0 0 2079596.105 2368472.253 3225214.65 2177869.626 2590950.031 2970517.02 5271601.277 2279599.507 2579269.068 2848565.659 3786225.006 5716401.68 2826113.715 2109761.956 1692718.233 3478078.11 4040508.396 4623621.883 0 0 0 0 0 0 0 0 0 0 3668867.983 1975996.351 0 1090856.688 3388602.141 1350943.87 1620788.197 2547047.442 4613516.805 2153493.677 4305143.539 3307785.402 0 0 6423075.229 3839133.018 2852730.243 0 0 4188952.524 2770059.511 3384228.558 3458863.685 4935500.46 5496463.185 5727550.156 4121353.376 5713414.692 4511341.258 2707304.11 2188500.241 3212544.783 4535672.979 2162031.025 1273264.778 0 0 0 0 0 0 C10575;C15272 Candicine;Ammonium (p-hydroxyphenethyl)trimethyl-;3alpha12alpha-Dihydroxy-5beta-pregnan-20-one diacetate 2M+Na;M+H-2H2O Multiple NA;NA 383.263 29.3 4;4 383.3032_28.2 23641305.9 8181705.741 2203187.584 2309425.224 12981318.2 29342992 27174454.64 28407400.73 23978289.81 31786343.92 25454492.62 23981036.76 17304925.06 26370844.74 29073942.09 29149850.67 31665558.34 29795242.21 26770659.93 28219950.81 17012697.37 21499864.34 33226577.93 18570017.68 19388327.05 29580492.33 26289496.78 12903996.68 34015285.79 3305965.331 23606871.77 25934751.96 30586825.74 22896903.77 18427696.47 6319896.139 26663048.02 15104861.58 32584565.79 26247855.89 28040488.79 22452075.26 25175158.03 25251845.2 29488912.63 29902066.33 2228430.738 0 8149345.544 5590815.827 0 0 25743415.08 26361525.61 14556773.36 24831550.11 20204243.39 23818741.58 19731084.51 21547167.92 24989125.64 26374559.92 16470258.69 26621307.63 13758380.89 27581607.12 25555680.58 27758927.46 28705402.8 31324729.12 20149600.89 29084503.61 31486803.22 30264942.99 28639340.49 28325203.3 29601301.94 25374872.4 19198808.62 8480929.437 27773145.9 28833604.16 23020740.23 12145248.48 28660302.65 34560128.4 32055707.43 30302265.27 30897089.69 32099590.86 33416432.86 31728688.78 20065765.21 29651311.07 0 0 8276077.25 5670101.741 0 0 30764056.25 30363945.08 25804341.05 22511425.27 25637783.12 30658063.35 23402881.37 18046919.13 16048556.37 23991865.22 13615332.18 31727702.91 27782058.55 28335943.63 22443508.49 10680987.27 28718416.25 21082292.83 32447567.44 29896631.65 34432211.41 32364380.89 13296506.17 23575073.91 28953202.67 9387169.726 29066199.01 28194158.42 21451982.58 21904125.69 30620718.9 28821212.67 22518610.49 19843055.87 25333787.32 28138809.58 29271832.23 31298828.77 25422590.57 22175644.17 30093517.24 29157129.43 0 0 4906949.473 7826985.457 2297419.52 0 31338977.08 30962232.2 24825203.71 31444213.15 29334025.79 31970875.81 28021448.71 33577582.3 7699691.589 3553910.5 22538708.83 31195433.24 25958771.05 30090816.9 20093833 13841549.15 11277781.56 25905391.14 27434228.05 31269155.41 29604946.02 27259960.57 27702694.96 20187717.83 27050781.77 28111490.16 20237844.92 22003884.38 27554159.31 15060100.44 15835839.44 24581087.49 13757964.18 19602656.38 25698971.32 29589062.8 27867533.71 29393251.16 29870593.84 2332609.622 2386088.732 5214723.464 19683927.66 C12811;C15420;C15431 Allylestrenol;5alpha-Pregn-2-en-20-one;17-Ethynyl-5alpha-androstan-17beta-ol;5alpha17alpha-Pregn-20-yn-17beta-ol M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple InChIKey=ATXHVCQZZJYMCF-XUDSTZEESA-N;NA;NA 383.3032 28.2 4;4;4 383.3152_25 2098569.909 0 0 0 0 0 2481084.781 3098300.202 2395034.659 3088618.65 2689029.081 1780535.615 2488928.811 1795092.774 3639948.556 2858497.066 2627792.808 2351376.561 2594353.417 0 1875839.011 0 3817578.743 3170095.19 0 638123.4195 2720053.659 2810343.967 0 848632.4683 2512333.879 3294610.708 3918359.95 3255388.098 2469029.937 3309490.806 3485301.002 2431866.753 4337423.499 2547580.805 2283305.673 2574232.945 1619991.813 1235615.122 0 649811.0364 0 0 0 904765.9676 0 0 1412776.694 1280235.093 1948335.87 3341329.587 3675581.71 2415359.501 2788881.651 2808002.774 0 0 0 0 0 3031283.736 0 3448297.131 2194696.886 0 2130488.123 0 1374158.179 1060531.611 2841453.459 4015436.652 0 0 2384713.895 1495789.892 2788177.683 3845201.991 2529545.472 2749196.713 2612454.186 3188301.67 2421039.818 2614230.836 0 2571627.053 3301179.438 2854930.1 0 756274.8784 0 0 0 1889297.423 0 0 0 937176.4946 2142050.44 0 3429262.379 3182062.691 3863898.72 0 1364475.361 0 0 0 1950664.325 0 0 0 0 0 0 0 0 1024569.498 2048487.554 0 3365125.538 2248350.749 2760777.725 0 3315377.931 0 2694167.724 3057110.853 0 0 1928157.921 2539645.573 0 0 3568224.45 0 903540.8718 611365.0384 0 0 2927858.537 0 984200.6329 0 1577061.774 1549731.842 0 2990064.1 2046256.219 3082528.045 2317360.329 2596976.418 0 2825031.924 0 2839141.086 1983775.56 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3322900.386 0 0 0 0 2380184.397 0 0 2997028.621 2798814.696 1550352.623 0 762816.987 722021.6706 3869983 3360472.443 - - - - - 383.3152 25 4 383.3303_17.3 5004277.787 9902963.739 5460460.863 5863529.368 28065324.85 18006719.48 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13129018.85 0 0 1523318.691 0 0 3036146.705 27135.72656 0 0 0 0 0 1530644.178 0 0 0 0 0 0 0 70892.06969 4444712.941 5047220.974 9084647.986 8539419.129 8166065.512 7887703.064 415438.2917 802615.8821 592741.0135 685944.2623 498720.0704 564129.0392 419050.9489 1646442.58 0 0 0 0 0 0 0 0 0 0 0 0 509297.1236 12313364.01 480842.9401 0 0 0 2486008.552 2182194.829 0 339871.5423 1682757.186 1718876.62 0 0 1370570.972 0 0 0 0 511847.6986 19452277.56 818045.1892 6316048.798 7740835.552 9191969.23 8527771.884 6656000.185 7102020.918 0 456463.6179 0 0 476580.8165 415461.8014 2207679.275 0 566154.1854 0 0 0 0 0 0 0 0 0 0 0 0 387556.5042 0 0 579964.5832 540869.2419 0 0 468363.8661 0 544928.9005 527447.4529 0 0 1278010.117 498348.5091 506445.605 0 575289.2045 0 627961.5333 992287.6311 17941334.46 6321019.739 8775825.735 6456257.595 5722133.103 6219225.64 261683.3348 265815.5813 0 0 218275.9331 284775.3612 11539614.91 281592.5469 384487.7355 1205534.928 0 255474.2268 320164.1326 0 14135907.4 9854735.086 9338875.026 0 0 0 19378120.06 0 0 0 0 192633.0163 0 0 0 0 252500.8511 0 272386.8686 0 0 0 0 347166.7682 0 4436213.934 2592265.38 8113693.06 5072726.967 C05107;C15357 7-Dehydrodesmosterol;Cholesta-5724-triene-3beta-ol;Cholesta-35-dien-7-one M+H;M+H Multiple InChIKey=RUSSPKPUXDSHNC-DDPQNLDTSA-N;NA 383.3303 17.3 3;3 383.7693_55.1 299455.2099 0 0 3198576.914 536727.2642 678800.6148 3789370.536 0 3132218.444 0 0 0 809176.5436 0 3143344.057 0 0 0 0 0 0 0 1552575.204 0 0 2116851.466 0 0 0 0 0 0 562335.5204 5712276.511 2322338.965 0 0 4681996.204 0 0 0 0 0 0 593448.9885 0 0 181122.2701 0 0 0 0 672330.7579 550859.0992 6788612.644 2901393.526 4942811.279 0 2903399.756 7837747.292 0 0 0 0 5053482.277 3300426.387 0 2236055.245 0 0 0 0 1298626.456 3166117.275 3355325.244 0 0 2388740.737 403573.2265 2052584.505 4142409.063 0 0 8011159.875 0 6252884.66 569114.1776 2351388.57 0 0 753248.0535 3663123.464 4947305.632 1515362.748 0 0 0 291569.7215 527898.1265 0 1143389.27 860711.546 0 3209599.899 2297265.608 0 0 0 0 0 5232186.086 4673067.529 0 0 5296781.538 0 0 0 2744414.301 4916122.56 991721.2866 2350847.724 11354344.16 0 0 655127.0206 0 687648.5679 0 6427275.832 0 8846374.682 0 0 0 476485.2508 0 3076968.413 2634371.576 2585824.905 4797716.255 796839.0207 1786252.992 859580.303 454642.9204 506686.9021 776318.1436 12217650.02 680191.0112 3515050.433 629653.4125 5083145.694 2435038.316 0 6686772.105 3094790.308 0 0 0 1898789.622 1266831.231 0 935418.7996 7547736.747 4310754.563 5507547.961 0 1807543.753 2580571.874 0 0 2558894.178 0 6071355.708 0 1199452.814 0 0 0 1346833.954 0 0 0 1679675.197 3411978.315 957364.8899 561609.3545 658739.6977 445292.4188 0 653623.5898 - - - - - 383.7693 55.1 4 383.8439_63.5 838566.2408 0 0 328429.537 701597.6201 1406468.903 111589.0576 469599.5541 918985.7956 1072862.239 207993.0316 293085.3793 0 0 0 1409383.403 661580.6695 58780.56793 418557.6679 31164.71836 0 1112691.462 680047.4745 1842085.559 1679502.635 2290846.168 0 175605.3002 389399.3296 0 0 809577.6254 0 0 0 0 0 3261397.574 1662155.648 949767.8329 392274.0421 1859929.375 662211.8422 1080524.823 2455788.088 2199261.039 188542.6398 3981934.48 1775389.256 3001176.939 3166769.825 3625827.117 628268.8759 343379.6833 0 189703.2075 648669.598 0 0 0 0 0 45959.92794 0 0 0 0 0 0 0 0 0 99478.77413 0 0 0 645218.1095 0 211938.8313 0 0 0 0 0 170023.9062 0 0 0 0 872265.4709 0 0 517271.0492 590354.8774 2250330.247 2440481.153 664790.142 496349.0378 1161289.495 1488400.567 118421.0623 125192.6394 0 0 0 0 0 278848.951 0 0 0 0 0 845618.8186 0 0 1042285.075 0 0 2837206.574 426529.4835 0 0 0 0 229738.8273 0 0 0 0 360285.2604 0 0 0 0 0 0 0 587804.1073 0 0 0 929454.0401 1007616.802 205173.5268 1003904.436 1656685.056 0 156486.5725 162091.6204 375061.5637 0 0 0 0 0 0 0 0 0 235510.4616 532254.5644 0 0 0 0 718795.2869 0 0 0 814964.2622 0 0 0 0 0 1512773.648 0 0 208827.7725 301376.4181 0 319707.4901 0 232522.8986 0 243726.3051 464795.8436 404927.4311 983085.687 2264002.288 - - - - - 383.8439 63.5 4 383.9208_76.9 973830.3038 550912.4196 603520.0857 323875.8749 0 0 155056.1777 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392406.6709 563901.41 379435.4392 660144.9387 691897.3312 658799.7546 0 421942.321 0 227755.2314 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118689.2296 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 663420.9076 614259.6259 700381.1147 600745.3782 593865.0223 639903.5216 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 590490.3838 624646.9686 570562.2825 515387.5729 646788.2686 564577.1713 224817.6475 139853.958 0 0 211295.105 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238447.0881 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 587383.6569 546466.7923 628229.1647 1284954.351 C13086 Propagermanium;Proxigermanium M+ACN+H Unique NA 383.9208 76.9 4 383.942_59.2 3872532.164 1037405.294 1201139.544 1830526.492 9055662.243 9357391.535 5915658.659 6018855.54 6265182.36 6158343.835 5749868.391 4532951.192 6202359.807 7515570.678 6579050.955 7113499.221 7528600.463 7160874.425 5711603.034 5598079.876 5482269.474 8838395.031 6392278.652 6884621.345 9268655.032 9295655.68 6958505.329 4561761.924 7203727.212 7179172.664 7521273.93 6607719.894 8149772.457 8018946.856 7753341.297 5703042.125 6631506.928 7796091.71 6745504.009 7306579.021 7990097.88 9239979.622 7227342.446 7919439.865 9391901.401 9564048.587 971279.6977 2422746.989 1754750.641 1220552.011 1250499.848 1406066.163 7096545.174 7388273.574 7837398.913 5454161.858 5819404.2 5966236.949 6796406.19 4210164.895 6293374.98 7363349.763 8145270.457 8226323.012 7303481.399 6374172.633 5738035.393 6150435.822 5895541.576 6006115.284 7592853.537 8162154.163 7232772.964 6840777.373 6603634.847 7348772.842 8402563.713 6198253.726 7400595.956 6706292.734 6560115.448 7711736.106 7378718.701 7663872.683 8197794.948 6549830.7 6715840.878 8344590.095 7662717.707 9295726.244 8490425.005 8188004.963 9840126.412 9220871.295 1584583.567 2373797.867 778231.4506 1133239.312 1788887.222 638963.6014 6622859.359 5904418.557 6043711.106 7082917.422 8056392.42 8150456.038 6755700.146 9011369.059 7402875.956 4313655.227 9130045.735 4907578.518 8715778.261 5796529.929 5832446.821 6959356.054 7172470.787 6064638.559 6624724.756 6724920.063 6080922.564 5938747.313 6741809.218 8117632.852 6820485.513 6758466.643 6619770.409 8400767.278 8170533.358 6209694.134 8114706.997 7782281.898 8285050.775 7872516.863 8453977.665 7356385.078 6478636.927 8089272.01 7492642.703 9992883.616 8992792.212 7892654.665 1894446.991 2251798.087 559616.239 990103.785 1283849.826 1851992.288 6320078.401 7106209.47 8538039.233 6794164.673 5945100.633 6367082 7235966.63 8235783.886 7109825.357 7326903.052 5206414.086 6199826.54 9183779.734 8150725.119 6957462.938 7289981.217 5637283.136 7737773.836 7220753.512 5882473.695 6181190.887 8805745.233 7523689.839 6161085.821 5505326.917 5958507.277 8535773.22 9887394.033 8018188.516 6628635.668 10612937.51 7253441.515 7595707.437 7886968.148 7808882.155 6280428.402 8169038.736 7447090.897 7641788.04 1033063.802 1318148.011 1455244.728 3394854.068 - - - - - 383.942 59.2 4 383.9652_102.3 441521.8175 12325589.54 16181908.91 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4083434.679 5158799.375 14911322.2 7369916.562 3949641.052 4433742.477 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4931615.833 3404095.066 5500488.185 6615222.747 3725031.925 1944558.227 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3258716.966 2553627.569 5933605.326 6489256.92 3984578.374 4047361.863 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5507517.402 4590941.658 4306774.504 2103294.511 C03789 N6-O-Disulfo-D-glucosamine;N26-Disulfo-D-glucosamine M+2Na-H Unique NA 383.9652 102.3 4 383.9832_122.5 415469.2661 4471225.056 6298195.495 3663771.048 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3023721.834 1239387.777 1325185.077 2662254.528 1959033.993 1222815.618 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4103472.423 3166984.581 1981353.533 2309491.592 2149794.097 1710459.48 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2300621.96 2238406.454 2619617.763 2228221.702 2177416.42 2337882.838 515733.1865 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1747666.643 1565283.876 1497139.088 724837.7487 - - - - - 383.9832 122.5 4 384.0699_78.1 0 0 1705744.635 1430691.693 899941.7786 976022.0084 0 0 0 668536.1419 705828.891 0 0 0 0 1011650.512 0 0 0 0 659953.8955 0 0 0 1083510.812 1166768.765 0 608723.2544 0 0 0 0 870052.9871 0 602915.529 0 0 0 0 0 0 0 857103.1028 0 1759307.322 1602420.728 1179485.146 2107274.508 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 945126.5796 1021507.141 0 0 0 0 587175.5135 0 0 0 1351934.412 0 0 0 0 0 0 0 0 0 808463.4986 0 0 0 0 0 0 0 0 0 0 0 0 1100155.568 0 0 0 0 0 111080.9912 0 0 0 0 0 0 0 0 981979.7006 750886.232 0 0 0 0 701514.8338 0 0 0 336806.2333 0 0 0 0 0 0 0 0 0 0 0 1382715.979 0 0 0 499409.2836 0 0 1155406.068 0 0 0 0 0 2107303.333 568428.0522 567968.6844 0 675404.2882 0 0 747450.3665 0 685168.9934 819921.2973 600141.5889 0 0 0 0 C07760 Brinzolamide M+H Unique InChIKey=HCRKCZRJWPKOAR-JTQLQIEISA-N 384.0699 78.1 3 384.0806_81.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1177928.446 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1964075.428 600057.3431 648550.9705 2773102.719 3224619.571 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345606.6746 0 0 0 754028.0712 0 1111394.434 0 0 2167548.782 683986.9204 0 1819459.025 0 0 0 1236368.638 0 1655600.688 208323.803 0 1030322.989 2707551.969 0 3485671.929 0 1054712.595 946963.4645 1002704.97 0 2530071.538 1121819.492 2475414.26 0 323444.3568 0 0 0 0 0 0 345607.4294 351845.4517 0 0 0 749023.4021 0 1875796.603 1816375.117 0 840242.3148 0 2666251.949 0 0 0 0 1555784.298 0 1869128.98 0 233408.3982 0 0 0 0 1010855.657 0 0 0 1852477.363 3464002.797 0 461002.0289 993278.9302 2203190.511 1050702.222 886859.6805 0 0 0 578847.5553 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1615897.501 0 0 0 0 0 0 0 1681643.552 0 0 0 0 0 3034501.161 1310632.558 0 0 502016.6031 817888.0572 1774882.414 1697218.499 2617637.179 1997263.235 0 0 0 0 0 0 C11806 Pantoprazole M+H Unique InChIKey=IQPSEEYGBUAQFF-UHFFFAOYSA-N 384.0806 81.1 3 384.0997_94.2 0 0 0 0 1761393.475 3481855.1 499023.3297 630349.7172 1307017.363 1597654.108 4601034.377 928290.5772 0 2521972.492 1231706.035 0 801790.1649 573227.7336 0 0 0 2786351.857 1096412.887 1015990.233 1229884.153 3939931.838 378134.6634 1593369.09 3622635.745 0 538086.01 0 1008153.057 1047284.443 2290560.227 0 0 0 1886668.769 1360220.232 0 6064428.648 2436025.487 4768165.062 3578338.278 3196244.655 172235.073 0 0 937157.7053 2275845.62 1871187.384 0 374961.6653 0 0 0 0 0 0 0 0 1200380.908 0 1666286.997 0 0 401171.5877 0 0 0 0 264656.2853 0 0 1980897.754 221469.3501 0 2602719.477 114819.6253 2807870.883 0 3140231.268 0 0 0 3061465.572 2013489.605 126986.8692 3302556.08 1232342.164 0 4734504.718 3538030.542 2228353.199 1937977.548 353392.2417 0 808148.3345 0 0 0 2407892.847 0 4424637.185 1944830.08 1744596.682 2620314.024 1858582.71 0 6560227.632 0 7498308.868 2207166.79 0 0 2935276.326 1400750.311 500214.8525 846901.4302 0 0 143634.1983 0 314755.7685 2173557.681 3632041.662 886357.379 0 551098.4282 2865569.472 0 0 1808587.707 1058539.132 2289777.233 0 916779.6058 4781452.795 796662.2566 3544491.667 3256219.358 1403749.459 0 0 0 777519.8478 824719.4274 419667.8996 0 2429956.958 0 399238.0349 0 914194.8841 902094.9632 1036340.04 0 661021.4905 1204969.554 2742453.382 3116943.535 3148479.538 1489867.576 7774178.152 1214045.151 1322284.153 0 383282.964 2588667.799 2476319.489 0 499708.6908 1864026.177 2599303.152 3894446.12 1901724.781 854006.9976 3105060.728 2043415.985 1007014.842 2190138.232 1475973.868 1728442.153 1833571.755 1980949.33 2070396.007 0 0 0 0 C07334;C11152;C16805 Oxacillin;Tetraphenylphosphonium;Coumachlor M+H-H2O;M+2Na-H;M+ACN+H Multiple InChIKey=UWYHMGVUTGAWSP-JKIFEVAISA-N;NA;NA 384.0997 94.2 4;4;4 384.1172_63.1 6695241.582 834723.5928 4604727.902 4725072.898 49998280.18 47495297.45 14069956.76 18211955.47 23008850.63 33297096.54 34305772.96 40198989.61 27759752.49 22559010.54 14220570.1 24796293.66 13703651.26 9713078.84 21428873.09 25347561.42 33748781.96 20362876.84 11532032.98 18531968.89 38660728.7 38468356.8 13705938.42 40475095.37 20687023.66 26053349 14865901.02 20256729.53 20594500.25 14989435.66 18583436.05 33452964.3 51102021.75 17449134.6 15019874.71 17470033.26 15455913.16 18959571.43 24683201.43 24079028.56 35724073.58 35616277.03 4740876.058 4914195.531 1356378.512 192801.7558 1878388.981 1222146.74 9203853.738 9067887.097 27824830.47 20780720.1 19215312.41 19278500.8 20836418.59 57098191.7 19027732.6 21480507 29241345.91 15456251.23 21319590.14 19186296.41 23349136.66 30181735.22 40521862.53 27755567.82 15028478.88 22709263.24 8906096.333 8730599.312 33219254.27 37698946.37 16092944.76 25449597.72 27498338.59 23434957.74 28846279.68 21249838.14 35109557.9 33100699.1 18957991.71 47115038.99 27240141.32 15038967.95 24535632.9 33084432.85 19217613.96 23544585.15 28191053.44 26182236.82 2872381.271 1010716.642 0 0 2607272.114 1842332.249 6696497.677 5823601.833 35540768.84 15910449.32 22306143.4 12859608.87 23640640.76 12830920.82 25262657.41 47605207.42 45782916.9 23495834.1 28056344.51 36639051.07 19853342.1 18797123.95 16630400.89 30824017.59 27293311.87 21955550.1 5001589.425 6105452.398 27941779.11 12698331.01 32060249.8 27545019.15 24189621.13 14334761.94 44197348.56 36623685.26 27414108.06 18922431.78 30930474.14 16086441.27 41499825.08 20245913.17 31322687.44 16957885.63 29020321.5 11454292.68 23122176.03 24038248.42 1771273.235 1919733.816 0 0 5676358.89 5961598.071 6633271.331 6627807.803 21657480.98 10969487.96 13561254.34 18142000.83 28088193.83 17689710.28 14551395.74 15843267.44 26927748.84 36668384.56 26420831.13 41447302.36 27816208.48 17385565.84 27706199.94 29145328.75 21840567.34 6672544.636 6542945.539 19161494.26 22734548.01 29934385.55 13387102.8 39929062.36 34012534 58220209.28 23832288.65 23496281.46 27492539.56 30752235.95 37928404.93 25700261.6 16374233.24 35961430.83 28109428.05 24896928.51 25592984.17 5701386.634 6075237.696 0 10914188.45 C10565;C13109 Acutumidine;Hyoscyamine methylbromide;Atropine methobromide;Atropine methylbromide M+H;M+H Multiple NA;NA 384.1172 63.1 2;2 384.1497_101.1 0 0 0 0 1535642.06 1715440.284 0 0 573659.1438 0 0 377267.4633 0 0 0 0 0 0 0 0 0 0 0 0 1981341.182 1923873.502 0 0 0 225052.82 0 363176.8876 0 0 0 575170.1084 443569.8592 0 0 122847.8904 0 0 0 0 1671814.465 0 0 0 0 0 0 0 303640.1718 287958.1565 0 0 0 0 0 0 0 105139.9758 1458192.11 0 0 0 0 0 0 448979.2261 0 2016406.886 173637.7975 213838.9247 2197349.122 0 183318.5033 86175.28703 0 295394.0299 387853.9612 0 0 584545.5056 0 0 365698.6679 171138.7813 0 618411.6112 0 377722.3925 1679343.732 1834184.859 0 0 0 0 0 0 399241.7317 397290.77 0 378949.501 391265.1042 0 0 0 0 3623929.806 0 0 0 0 0 0 0 0 0 0 410598.3644 452239.0709 0 0 440682.1049 662337.0929 0 0 0 0 0 410151.9526 0 0 0 0 378205.5864 0 0 0 820580.4637 528058.8336 0 0 0 0 0 0 306308.4341 58478.09319 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 794236.4109 0 953619.5133 1091538.325 1052667.56 0 0 0 0 C00611;C06372;C07278;C18491;C19784 N-Acetyllactosamine;beta-D-Galactosyl-14-N-acetyl-D-glucosamine;beta-D-Galactosyl-14-N-acetyl-beta-D-glucosamine;Lacto-N-biose;beta-D-Gal-(1-3)-D-GlcNAc;beta-D-Galactopyranosyl-(1-3)-N-acetyl-D-glucosamine;beta-D-Galactosyl-(1-3)-N-acetyl-D-galactosamine;beta-D-Galactopyranosyl-(1-3)-N-acetyl-D-galactosamine;Tolfenpyrad;1-O-2-(Acetylamino)-2-deoxy-alpha-D-glucopyranosyl-D-myo-Inositol;1-(2-Acetamido-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol M+H;M+H;M+H;M+H;M+H Multiple InChIKey=KFEUJDWYNGMDBV-LODBTCKLSA-N;InChIKey=HMQPEDMEOBLSQB-RCBHQUQDSA-N;NA;NA;NA 384.1497 101.1 3;3;3;3;3 384.2591_29.2 0 0 0 0 3242324.317 0 1312275.812 3245828.556 5891746.98 2573800.776 7423309.068 4324468.621 3766678.472 1691262.442 2053284.519 2089411.92 3124101.633 1573939.489 3809854.112 3434476.246 3352025.989 5593696.025 0 10954274.01 0 0 6211415.268 8510446.371 3821726.88 0 4426176.414 5167508.942 0 3331708.451 5453713.363 6392341.867 6007630.772 3660740.506 3138623.588 6636259.927 3875258.656 4189929.027 1871024.309 3364368.093 0 0 0 0 0 0 0 0 0 0 3371852.115 2674674.877 788420.181 5164844.958 3404073.898 3033121.517 3400560.123 3556575.252 6223598.781 2638903.513 3517894.217 5135991.725 5327106.799 3069628.462 4668263.429 4013327.404 6589532.71 5079681.66 0 773136.2456 4373936.389 4605957.861 4559890.364 3435896.096 4652182.327 3547327.494 3941918.731 4832580.486 4853993.12 3696475.479 3944034.959 12570577.36 3779472.995 3685819.862 4022165.55 3548044.743 3041963.388 4372406.793 0 908525.7384 0 0 0 0 0 0 0 0 4110535.307 4127735.346 3446116.231 2949587.077 5323506.352 8134722.326 9243553.849 4639878.024 3753357.008 2489722.169 4547339.538 7251367.658 6868424.742 5708427.307 4813394.411 7020825.463 4949214.112 3522732.054 0 0 2717492.511 5791952.909 3338176.127 1468930.112 3083156.341 4990869.105 5804806.085 4738314.26 2852900.646 3905991.159 8349619.823 6909192.771 4181270.823 2920034.868 1825155.39 2835763.326 6949192.964 6213837.228 0 0 0 0 0 90885.70186 70278.4528 99845.93315 84887.62516 0 5016239.682 3689961.727 1982840.647 2758228.102 4261373.032 2472747.875 0 0 8589718.232 4190259.329 6328569.623 5713868.555 484285.4906 2836883.196 7929246.797 5206128.225 7912731.735 93657.40496 69170.56574 6416447.946 4687523.148 3419155.582 5764096.739 8557374.161 8022138.56 7212404.162 6066907.289 5163134.448 3984784.615 2991111.948 3601851.258 3675727.501 6572035.059 4152097.553 2816054.797 0 0 0 82944.47008 1554440.699 0 - - - - - 384.2591 29.2 4 384.274_10.7 12750977.03 8614594.87 0 0 0 0 0 0 0 0 0 8827787.665 0 0 0 0 4939938.142 0 10666316.96 0 0 10297379.9 0 0 0 0 0 0 0 0 0 0 0 0 6720748.35 0 0 0 0 0 0 0 0 0 0 0 0 0 8062108.719 8395836.25 0 0 0 0 10505077.52 5798695.503 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22488256.94 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10509446.83 0 12169489.6 0 0 0 0 0 0 0 0 0 0 0 0 0 10153566.79 0 0 0 0 0 0 0 9714062.134 0 0 0 0 12816077.7 0 0 0 0 0 0 0 0 0 0 0 0 13452501.15 0 0 0 14696317.38 0 8812120.548 0 0 0 14466636.32 0 0 0 0 0 0 509145.2527 684134.509 514118.3049 496370.9763 512762.954 516199.2242 508617.3397 508510.9459 1396144.454 1215495.422 518862.1893 0 0 0 518129.4449 516011.553 508495.0337 500525.9507 505516.4752 0 516404.6797 0 509884.7052 505997.8994 0 0 0 508450.8849 4084495.016 497750.1177 503278.4613 0 519071.1548 0 515362.114 1350886.84 0 0 0 483266.9103 505690.4182 497018.3873 500396.0005 724219.232 930116.6679 3332940.195 C19914 Myriocin;Thermozymocidin;ISP-1 M+H-H2O Unique NA 384.274 10.7 4 384.2955_23.8 1490905.983 3496671.689 4127368.828 3603208.988 1797606.77 2539478.196 9098134.185 14182979.42 13699971.06 9974665.453 19938279.94 19281612.3 21208799.17 11824500.56 10652598.72 10247491.97 11956175.89 12372736.92 17000933.74 12792405.05 15403951.56 12555031.13 3356791.244 32481833.97 3795889.722 3913548.745 23874669.25 28447129.73 13485224.53 2712281.879 14236227.15 17546272.94 2991278.931 11787458.25 19510519.75 3089226.809 17659422.71 10105322.21 11035834.58 20892803.12 17884514.28 17537568.27 9876355.66 9413892.019 1927407.557 2854056.687 2820220.588 3194272.402 2396967.812 0 1117766.862 1345992.671 730273.3519 947497.5164 13322118.12 7771100.823 716590.1527 18645638.13 13975872.43 10480895.3 15955675.7 12968162.92 19351952.4 10585721.13 12167988.68 21255917.81 18712498.53 9975232.971 22111535.87 15809934.61 25155492.05 22005881.76 1974383.695 608539.46 17242257.7 25276371.44 20545699.45 13540464.67 20032598.56 13716512.05 10988340.96 15299327.68 18125315.68 11829108.92 14512108.92 10824127.47 10587341.51 17289419.58 12003119.01 9428453.08 7462724.883 16871218.37 652762.2496 465405.9954 77999.12821 628117.1499 773860.6287 1112318.295 246335.0368 1962170.933 1012540.168 1364004.608 13658606.64 17449146.92 11930505.08 10591851.66 20285013.98 27747180.54 31233141.6 16164282.3 11865588.01 8942018.596 12639242.24 20422402.76 24161934.76 14673649.34 12802082.39 21651898.61 15345977.2 14161556.4 2238861.253 611333.0722 11016497.08 13661184.92 13814583.32 5814723.484 11965298.89 12109382.47 15581780.65 11966809.17 11146044.49 12704241.51 19559809.48 20775147.96 12107031.07 9740031.854 9360301.343 14379499.64 15354688.31 19519893.3 714633.6895 279048.406 1493640.791 1407566.753 188451.4415 2303316.298 2965529.461 2794524.415 3707118.902 2582919.899 14877631.49 12825992.91 8575671.304 10821245.64 14568395.75 7324358.299 2411384.23 3111454.618 24670335.18 11185197.54 16578715.81 14460940.97 3052765.521 10161099.96 26175537.84 17360085.82 26089454.63 2770576.469 3130523.245 16448088.25 11899832.44 16392834.86 17335026.83 23301908.05 20052063.97 21046744.8 17854191.32 25535780.05 14619798.05 16082622.32 14104414.22 14753761.2 18142325.34 12451191.69 8853116.099 2459985.421 2261541.974 2903358.987 3139005.25 2767634.243 2497458.088 - - - - - 384.2955 23.8 4 384.3063_25.8 2730528.634 0 0 0 2400318.97 2292234.356 1538010.105 1378498.253 923958.7588 2790292.652 1569187.023 827448.1968 1673454.885 713828.133 693315.0343 1286180.005 1011286.103 1786476.101 1013335.552 1711729.117 1059777.961 508515.6304 3143975.856 779208.1054 2074749.713 2550531.024 1613071.133 1002679.517 2093597.658 0 3155860.535 1637478.451 2164835.478 529822.3828 0 0 1260136.394 414125.9084 1480997.293 2747173.715 1963574.786 1527816.782 2152466.253 2137262.279 2042850.152 2339643.2 0 0 0 0 0 0 2266090.468 2146907.302 2277467.321 1948792.83 1281317.306 2143933.926 184799.7759 940927.574 1382824.259 1011891.682 521441.0514 1437453.347 1350006.25 2276138.699 1943200.542 2489720.579 2479598.364 2374951.725 1651076.237 2198244.407 2545853.253 2503359.2 1944657.554 2171875.582 2284350.311 2111720.978 400172.5234 785532.6108 1017195.865 1256871.654 1581275.06 1307550.941 1779806.645 0 2264695.694 1804429.941 1657837.638 2028869.548 3077293.731 2340313.997 2600029.78 2484321.185 0 0 0 0 0 0 2136093.367 2137714.51 2080237.548 2927639.454 844310.4326 1909039.724 3218932.49 0 2702676.453 1296136.437 449515.8961 2762197.848 1795968.999 1192160.836 1232547.782 825400.6314 762604.5441 1648888.277 1130571.404 872804.4618 2492796.844 2414173.007 825995.7573 1662869.636 1440711.428 814457.3158 2231290.31 2233164.107 1044627.019 0 2599269.773 1838748.05 0 2526230.718 798686.3788 1387949.064 1281206.077 1023172.679 2409547.629 1552205.82 2230292.899 2388652.007 0 0 0 0 0 0 1965807.576 1977828.777 1561304.387 1612305.005 1472830.587 1581047.755 1747702.832 2117850.517 0 0 923482.7713 1570006.277 1749205.367 2290056.509 1538061.348 1116747.022 0 1220791.177 1603940.711 1855549.569 1901126.218 1417151.949 1844355.248 3909560.933 1246134.018 0 1822099.678 0 1600395.488 0 0 1741633.037 0 0 1646411.011 1618875.182 1465891.134 1841638.986 1817237.252 0 0 0 0 - - - - - 384.3063 25.8 4 384.3836_24.7 1590578.023 0 0 0 848214.3991 759566.2991 1381390.869 1196376.365 1086439.237 1014329.52 1095783.266 1075707.936 678344.366 1031326.407 1355011.824 1230173.61 1337154.27 1435617.613 733540.095 1339841.933 977223.9159 869148.4991 1361782.958 1200640.431 743392.5186 633306.287 1304754.922 1749749.383 924838.3954 860148.5851 946135.0113 1523516.4 1549955.769 1104928.11 1475980.358 0 639703.9031 1514857.945 1392079.109 868082.7673 774609.0911 938350.1226 676508.0747 550875.0195 589845.7492 653200.2646 1171150.124 0 1168149.646 1254803.798 0 0 625528.3214 910664.4678 1171251.593 5122443.452 3635323.119 2668426.569 2844911.506 1476334.838 1337359.327 1368647.686 1560596.495 1865193.181 0 609437.4502 1644534.685 2146631.662 2225089.043 2837078.544 0 1371946.228 1625880.545 344271.9605 170811.9334 2298547.644 2353042.231 1489471.926 740375.2275 0 2372099.57 1312446.066 0 1121203.085 1238952.582 1155360.057 675538.7747 488866.9091 957464.7202 1023928.472 1200956.144 1954769.836 0 807643.5683 0 0 643644.2559 1238984.318 0 0 868657.0685 929760.6881 1758974.346 1632873.651 1661983.965 2248243.283 1745791.332 360056.5739 5242734.524 995622.8104 1095440.254 949018.418 324404.7171 639320.5037 741207.3478 921841.0362 2044694.806 743915.839 567638.705 1922974.528 694552.9915 1846210.58 933867.4229 999302.2419 2025833.058 763971.4999 753748.2882 637788.0287 1230599.331 1168655.273 1013796.995 1341601.978 1128257.591 788382.2237 357327.9481 1983519.596 337384.8924 4558402.024 535986.9435 603179.448 663865.4589 608223.5653 0 0 1323630.632 736693.2834 189083.4246 32202.56286 968580.3021 1320754.657 1036406.86 1400711.413 1382175.008 1221029.393 1082180.638 1787638.805 449297.5048 574778.5123 706883.1803 2180963.932 1127525.561 1242597.239 1569246.012 1143809.163 295990.7086 1066907.247 1027966.11 814885.801 1350565.567 1427228.648 924348.8707 615620.8549 1245389.439 739441.9129 1103743.642 2047072.231 725478.8913 411834.1651 1984396.983 1179355.361 823284.5928 510729.1518 1064636.692 1776477.667 2280555.658 683949.2905 729547.5729 6522335.237 1115966.632 559370.5741 2335389.464 C08323;C15398 (15Z)-Tetracosenoic acid;Nervonic acid;(Z)-15-Tetracosenoic acid;1013-Dimethyl-11-docosyne-1013-diol M+NH4;M+NH4 Multiple InChIKey=GWHCXVQVJPWHRF-KTKRTIGZSA-N;NA 384.3836 24.7 4;4 384.6934_105.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277198.2966 328427.6078 0 0 0 0 327870.6784 0 903072.72 0 0 0 0 0 0 0 0 0 0 0 310181.9081 284610.8529 81440.03447 0 97129.92941 548428.9986 0 0 0 0 0 0 0 0 0 66825.13525 134416.5751 0 139091.859 0 0 0 0 0 0 0 0 0 413038.124 358762.0071 0 260096.3241 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398618.898 375894.9691 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245067.7477 304253.0328 0 340938.1887 172038.2381 217755.1639 0 0 0 0 0 0 0 0 0 0 0 0 0 227347.2107 219658.8438 0 0 0 144003.4119 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 384.6934 105.3 4 384.7638_55.5 41898999.1 30595707.02 36568610.01 36968745.36 66666810.95 66452731.91 58352777.59 66149648.14 67838400.55 68321255.08 70903091.96 69396812.31 63687211.26 68724242.28 65811244.76 68166748.05 68101251.49 62864102.78 74635978.65 66504739.61 64869462.6 75516501.34 51981777.67 70464169.61 68955938.65 70044583.57 63451789.02 63704403.76 73387991.99 72838207.62 70120589.15 68602385.13 66071324.87 72088424.95 72184822.63 67561951.05 69168903.48 70963702.55 64309101.82 67474395.38 70928517.02 75812444.54 79083799.1 73509787.48 68316133.93 72392390.63 37922135.33 38979746.14 35032375.31 37303020.69 40602513.13 37074172.71 56433403.98 56856266.21 72765560.34 67132058.64 67012145.29 69857512.34 70441482.84 70551588.89 70569113.21 73952156.78 83590415.82 88285728.28 68206945.54 61550206.78 62328520.41 67230718.87 67323348.43 66551794.65 67183526.35 67474239.29 50946112.09 51117590.43 67125111.41 72210391.6 70054743.37 62883315.05 67139254.49 67945472 68692456.62 70660529.11 69897235.15 69962955.35 72202733.21 69026070.84 68717632.78 66434253.29 66857734.96 71654375.09 66058801.75 66973274.83 63474867.95 61862866.32 37341585.85 36369007.72 33607984.53 32205783.45 38332067.97 37634435.39 50519291.57 49069608.12 71622294.22 70358555.9 67466848.59 70286134.39 69355435.01 78302334.55 79332536.42 59185056.1 67695834.2 64465359.18 77761558.17 70779781.87 64880302.37 70063349.85 68031005.79 69955960.99 69353414.59 70888019.14 49519936.81 49440466.17 70912904.11 69681868.87 66526696.32 66779941.34 68426200.72 70783829.27 78649808.83 68093699.05 72909261.41 67722898.43 71808826.5 67603131.09 74006916.45 66582656.82 68661866.88 66920009 73060042.25 70766818.2 61412241.2 60639409.87 36276144.87 36655025.82 34309597.55 33833814.45 41090430.56 41073530.56 50066471.93 50480035 71862557.31 61115587.01 60189294.13 63908300.11 68499074.44 69845019.38 72692393.92 68825878.83 63349062.12 67624580.21 75176343.7 77756770.63 67384240.15 67074616.29 67482863.51 67315824.91 68889417.16 49990680.75 50074783.92 74256995.2 73187870.26 71479551.32 55797899.86 66850608.75 73223620.77 85607151.27 71990050.41 65706067.63 95599386.86 68713731.43 69363326.74 68560664.51 71821927.63 69279496.39 72440408.98 62465144.41 62781014.07 42199121.55 41398707.07 34732368.04 60109591.65 C18146 Oxychlordane M+H-2H2O Unique InChIKey=VWGNQYSIWFHEQU-UHFFFAOYSA-N 384.7638 55.5 4 384.7713_46 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1581096.829 0 0 0 0 0 0 0 0 0 0 0 3246933.564 2328007.207 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3012584.447 2744877.173 0 0 2072372.104 2289952.517 3004651.513 6393858.158 0 0 2189967.021 0 0 0 1674738.401 2132709.618 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3483661.815 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2897563.113 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2802364.27 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1195443.366 0 0 0 2330797.911 0 3878346.515 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4620814.048 0 0 0 0 0 0 0 0 0 - - - - - 384.7713 46 4 384.8452_62 0 17008146.11 7486012.035 5902812.293 0 0 0 0 0 0 0 0 0 0 0 0 0 1407574.833 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5942142.327 4595783.927 6061104.517 6639763.015 5786725.817 17149203.85 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1986378.52 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19273707.85 3771571.777 6748916.614 12507743.55 6206168.211 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7741051.921 6857908.468 12171910.39 8751531.853 5901457.003 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7958215.994 5609339.069 11254279.82 0 - - - - - 384.8452 62 4 384.9399_61.5 2043847.338 766965.0371 247262.4129 210086.3034 0 1050332.856 183336.8829 0 0 0 703616.1989 1162482.844 1379111.171 0 336758.183 431846.637 0 0 227319.3932 655118.2666 0 0 470815.9745 365315.2101 150727.0842 0 312377.4136 1034460.088 0 1693956.409 0 0 129100.508 400764.7683 304415.0918 0 0 142190.8898 313069.5566 322742.9233 430266.9723 831642.6204 235574.6424 817261.4132 0 1467715.331 167981.7418 0 868793.215 1502970.952 1773500.774 1669906.048 108201.7648 261145.933 0 521575.0311 259879.3549 139651.6323 129108.5284 439861.3024 371179.7205 182712.2977 0 0 438428.7383 206425.621 555973.7676 390980.6582 329895.8035 317552.0252 0 667383.7937 0 0 0 150401.845 0 0 0 0 0 988850.393 309390.7959 831971.1595 0 2335327.613 605911.6382 393207.2636 349810.14 0 457341.1771 321318.8614 102215.8 70003.29392 0 553931.8403 1662671.45 1426599.398 0 0 311824.4233 139365.3646 799257.1644 523935.0481 793195.0204 302970.7857 153238.2156 0 1192637.299 3315662.076 1156384.041 274102.806 678887.8343 264709.4034 299080.877 285062.0684 517508.5225 236981.5618 243320.3957 259077.6659 0 0 122111.7729 0 0 963684.7498 0 252184.8667 279320.6798 574429.9303 542624.0602 693734.6631 1151695.831 739256.5933 0 0 0 456285.9776 0 353896.66 415880.1754 629164.4631 0 0 503506.4032 1282451.427 0 0 0 389740.1773 852821.4838 0 420790.7273 0 412771.1449 923112.8882 1076482.979 759794.4735 0 2263804.616 224259.5251 907582.4425 1144608.88 557258.9713 535939.397 464321.0414 0 205086.5857 259839.3803 0 217022.6154 0 448433.5489 0 1113236.298 1507733.058 785161.485 0 501692.2988 0 0 509949.5495 830897.2159 647217.1573 0 286676.6696 572046.8395 0 0 452949.4285 715505.0722 C13622 Dibromobisphenol A;33-Dibromobisphenol A M+H Unique NA 384.9399 61.5 3 384.9454_59.5 62486270.92 13360391.23 18300851.54 19676828.68 131468970.9 132210903.4 82558804.21 84173503.3 91440610.72 88497381.79 85068377.98 72140878.58 88982081.54 100846310.1 89225894.46 102841333.5 101659900.6 98626496.11 95321794.33 80688988.82 79089633.01 125865138 86016838.51 98122312.36 120122934.5 119080121.4 85348384.94 70458317 106333624.1 107043379.7 100606648.1 99241572.54 110270491.6 120157661.9 108831511.1 85385273.35 94260659.05 112614116.7 89231907.55 104388383.2 112153469.9 137733039.5 112682486.5 107974970.1 122801795.2 129895411.4 19346436.03 20759587.07 14368540.08 0 23262711.55 23467359.56 104125208.9 105194663.5 103868659.3 83918116.66 84877076.28 91815631.84 101686808 64785947.89 96173104.29 104554876.7 131244785.8 81240396.87 97866826.13 89075339.66 84007350.55 84594558.62 77447874.06 87603263.95 113560617.7 116963906 98130425.82 96439132.34 97405639.29 107548200.3 122661106.8 81061665.64 102345565.2 101308564.6 95621932.43 107415795.7 105301393.2 104017024.2 122410297.9 89446256.01 90565036.09 107687706.6 106697509.9 123080923.1 109880765.2 108668184.8 134348294.4 121969715.5 22444946.7 25885128.81 1677397.567 7265924.791 22888356.25 24203138.07 86650620.63 83955842.03 89465754.96 100332513.6 107382895.2 119345489.4 93895511.87 133404824.3 113200852.6 42494487.57 139942926.9 69576393.03 128958035.8 88786470.91 87453458.93 100495406.6 103551127.4 93239368.77 90329302.13 97004999.35 84525983.11 85251662.96 97440355.99 116691105.2 94044443.23 99397860.92 97864857.23 118773903.2 114567733.8 88172207.44 111732498.6 106712631.3 109799230 101847936.1 114154721.9 98337558.87 91267461.97 108924971.3 105655260.3 129728911.8 103684663.5 102271238.4 20877574.32 23601122.54 8833286.372 16443843.64 21193877.13 22702811.82 78412777.04 76862249.58 116725453.1 99712640.85 80558849.43 92438112.74 97396000.75 112339634.9 110806178.9 110239610.3 82266259.92 84115691.21 130122620.7 114124046.2 104256765.5 108991590.4 97070571.57 106235750.6 105163353.4 74287176.29 75082538.34 127111258.5 115894432.6 98370785.14 79022128.99 85196951.05 113116633.3 142117636.6 114026132.6 92688565.55 151121752.7 101180813.4 101109420.3 104253777 116331105.4 86576506.83 114299877.9 99645917.26 94044835.53 23113862.26 21324977.47 17172997.92 65649450.49 C13622 Dibromobisphenol A;33-Dibromobisphenol A M+H Unique NA 384.9454 59.5 3 384.9729_72.6 0 0 0 0 5648994.394 4670630.119 2742014.82 4300697.1 3931347.265 3272863.763 2570315.143 0 0 3828021.079 4723267.076 3506247.101 4374996.364 5092689.173 2399618.701 4582616.638 4662394.581 7889474.33 3565634.083 4079082.866 6903884.439 7361080.55 3220731.04 4658590.722 5368727.575 9175675.909 4666066.71 4368775.437 5368268.414 5838476.622 5427391.21 4383354.035 4886484.623 5883132.776 3604722.72 5925636.773 5436828.885 6435799.89 4697181.813 6869228.645 7594341.61 5721246.914 1043843.965 9887686.775 2215194.083 777977.2962 0 242431.8871 3088316.85 3087662.144 5196885.986 1720450.328 3788895.992 4589182.433 4577527.229 3794675.683 2449745.71 5571213.638 0 4518539.975 5834820.663 3496007.227 3022742.246 4796332.823 4291069.254 9944459.717 4349049.793 12017157.56 3150778.495 4290631.447 4675292.062 5108188.807 6675982.306 4135693.532 6284813.524 6719916.142 5439441.799 7208172.6 5407155.549 6354072.401 5971289.304 8890215.241 4030922.988 5937706.472 6639918.97 7718340.648 5904111.212 6281567.259 5369661.323 4564123.204 307472.0619 0 800446.9703 790452.6983 442150.2462 417877.2184 2743271.54 3627277.522 3603153.884 5699471.849 0 0 3599905.468 6493021.93 0 5380359.241 0 5268567.106 4371458.868 4531760.985 3681924.555 4313931.699 0 5857090.624 4602163.965 6128291.373 3120962.897 2860211.469 6402448.935 6466597.582 6365090.271 5797753.786 6324055.231 5925419.151 10543577.09 7048782.724 7436201.007 5647997.687 6817184.124 5057057.31 9040374.424 6174194.88 5980164.769 4622299.796 7997683.733 7835685.263 4945980.394 4921467.323 367555.4885 400973.7496 723614.6653 1259926.12 2333955.9 1392268.852 3278229.97 3407577.813 3866690.98 4480962.842 3703855.524 4738032.102 5232230.217 3745093.221 0 0 5271642.898 0 6963069.153 4931593.307 5660671.81 0 0 5551750.459 5301087.159 4136715.24 4801923.089 6742311.413 7189642.72 7110572.459 3362180.992 5026463.848 0 8539944.204 7333958.631 5414021.733 8440943.927 6453292.207 6344339.539 6024829.983 6668100.093 6022851.349 8963263.255 6432100.592 4746505.601 1432364.282 1670784.57 1405762.926 2490209.367 C06329 2-Chloromaleylacetate 2M+H Unique NA 384.9729 72.6 4 385.1078_98.8 0 0 0 0 0 1238437.076 0 93772.30461 0 0 0 0 0 307403.8246 0 1187060.318 0 0 201364.1627 0 0 350308.0819 0 0 740581.3984 0 0 301338.9511 0 0 0 0 0 0 247710.602 0 0 186532.8288 141181.0574 144093.1785 0 279738.236 421715.5351 0 1017871.517 960457.4984 0 0 0 0 0 0 555522.2225 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253063.2809 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C04698;C05252;C09768;C09773 Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside;2-Amino-4-oxo-4-alpha-hydroxy-6-(erythro-123-Tri-hydroxypropyl)-5678-tetrahydroxypterin;Antirrhinoside;Catalpol M+2Na-H;M+ACN+Na;M+Na;M+Na Multiple NA;InChIKey=XWORXFNMQCQKKK-UHFFFAOYSA-N;NA;NA 385.1078 98.8 4;4;4;4 385.1186_57.1 2510433.28 0 0 0 8144291.459 7198224.934 3611576.337 5201602.546 4168206.539 5435359.6 5116035.729 6420943.311 5113347.825 5659406.62 3833651.484 4234596.077 0 2109902.879 5882253.799 5125000.733 6112537.415 2945552.708 1136957.074 1701074.549 7339735.384 5205684.357 2065408.228 9971754.669 4747484.171 4274180.533 3152787.97 7262120.397 3137866.49 1337684.073 3419711.968 6379657.239 8188677.162 5120744.816 2836826.826 4087930.063 3922430.05 3344353.2 8634693.199 7053026.202 6086407.626 5812644.529 292952.4931 241033.3792 0 0 0 0 1751948.488 2295198.736 6232096.021 4103970.929 5178969.896 1736496.854 4558117.895 7280355.888 1835181.881 4414935.365 3614685.552 2756840.389 1488726.858 951920.4232 3206876.081 3535193.851 4667873.16 8286571.724 2688347.95 3596940.258 2944989.915 2748904.917 5474753.724 6451154.917 0 4141056.929 4705433.399 0 5983711.639 5518200.579 9968309.008 0 2121524.789 12943615.9 6329960.963 4393241.549 5259429.513 4826323.099 3460982.068 4399331.604 4943571.695 3611889.398 0 0 0 0 0 0 0 1907759.412 12811277.38 1542084.408 1737547.758 4127929.464 4327938.908 2400849.845 2903056.516 8202011.53 7746346.023 3505772.776 1837354.887 9337196.689 3536323.203 2176692.572 2758953.694 3857180.437 3909800.751 6529200.148 1998555.216 1006271.355 5749237.669 1482874.477 3005262.545 9022449.706 3674370.511 3700034.396 6765268.16 6561583.443 7092802.507 2259041.218 3905376.988 2976426.389 3972166.367 3700977.369 5500498.402 1313498.81 5131249.305 3350829.079 3952431.935 4040490.877 0 0 0 0 822844.0201 1300453.036 2091247.089 1697736.064 1640238.352 3238613.425 1778062.844 2572781.548 5754200.24 3715056.96 1378016.483 1309839.725 3817186.696 5950524.372 6327959.336 5715927.906 1574968.655 5817591.767 2588022.999 3283676.434 3607688.013 1976424.536 1769185.446 3094366.597 4260161.764 5361689.558 2888292.393 10355564.24 9578498.035 4817024.858 6972814.542 3620655.597 4782680.545 6874767.458 4748755.321 6482499.031 3619960.551 6702255.69 4190826.067 4706415.799 4148662.982 701801.7371 1850064.536 0 4049350.105 C10565;C13109 Acutumidine;Hyoscyamine methylbromide;Atropine methobromide;Atropine methylbromide M_[+2];M_[+2] Multiple NA;NA 385.1186 57.1 2;2 385.1301_70.6 0 0 0 0 0 0 0 0 2567475.394 0 1781119 3250501.588 4967061.724 1289888.938 1705607.896 929445.8525 0 2148803.498 0 1452915.104 1860403.039 0 2464621.995 4252015.867 0 0 18125697.06 3408813.385 1044540.617 1370439.976 388601.1827 0 0 4257649.071 0 2516382.207 3806660.009 1184694 0 1052777.352 0 2355699.815 0 7318862.424 0 0 0 0 0 0 0 0 0 0 3655731.024 1012320.089 0 7392124.343 0 9255935.103 5670197.512 0 0 0 0 3603559.362 0 1278070.313 3246723.84 2411640.783 2039896.443 0 0 0 1616889.955 0 0 3667503.426 7427101.14 1102027.974 7762357.21 5722143.986 3996147.569 790290.4218 3225272.755 4773827.516 8790635.413 2390525.726 4838211.44 1594751.477 0 1000176.609 0 0 0 0 0 0 961224.9513 0 1026705.967 944965.406 3775268.768 1050448.054 2481669.615 0 1877170.107 0 2014813.838 30493704.56 0 1764081.746 0 2529064.943 1260314.262 1706514.043 3855375.097 2397257.085 2158097.416 1395866.431 989339.5479 936905.9164 1863924.734 1163994.682 1681451.776 1879865.083 0 0 1629311.247 2254378.09 1675256.024 2036012.645 1944382.338 1080373.549 2200499.519 1841533.875 1708152.202 1649314.261 1570644.081 0 1052338.728 1035003.193 961044.7313 960134.5596 0 0 3146330.751 0 0 0 4534011.475 3586863.256 0 8413883.807 6362883.096 3446679.271 4472264.6 0 3228584.477 1622312.285 0 3192539.989 0 0 0 2426447.491 0 0 0 6946130.692 6430309.836 7655578.029 0 1583852.321 5410662.379 0 4070203.581 6359238.074 0 4231786.127 0 5406443.733 6515070.389 4205080.516 0 0 0 0 0 0 0 C00021;C00021 S-Adenosyl-L-homocysteine;S-Adenosylhomocysteine;4-Demethyldeoxypodophyllotoxin;(-)-4-Demethyldeoxypodophyllotoxin;(5R5aR8aR)-5-(4-Hydroxy-35-dimethoxyphenyl)-588a9-tetrahydrofuro34:67naphtho23-d13dioxol-6(5aH)-one M+H;M+H Multiple InChIKey=ZJUKTBDSGOFHSH-WFMPWKQPSA-N;InChIKey=ZJUKTBDSGOFHSH-WFMPWKQPSA-N 385.1301 70.6 1;1 385.1538_46.6 0 0 832098.1905 1210329.417 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2903904.912 0 0 0 0 0 0 0 0 0 4551471.388 0 0 0 0 0 0 0 0 0 0 0 0 1857472.625 2625686.253 0 0 2237633.279 3539491.752 290349.1199 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1885516.029 0 218644.7961 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2385515.756 1128397.751 2069292.967 0 0 2034493.719 1957858.134 212655.7953 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1633711.437 0 0 0 2298355.713 0 2183707.443 1845383.936 0 0 1835067.924 3747583.903 314194.1779 2167303.452 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288494.076 1809339.924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1014363.865 1589948.247 159043.6531 0 C10632;C11645;C14853;C18605 Acronycine;Acronine;Lamioside;Benzoapyrene-78-dihydrodiol-910-oxide;78-Dihydro-78-dihydroxybenzoapyrene 910-oxide;Pyriproxyfen M+ACN+Na;M+H-2H2O;M+2ACN+H;M+ACN+Na Multiple NA;NA;NA;NA 385.1538 46.6 4;4;4;4 385.1831_16 0 0 0 0 0 0 94176.69386 0 0 0 745483.5658 0 0 0 0 0 0 75501.88863 0 0 97130.46118 124464.8807 0 0 0 0 0 109130.5335 81146.10064 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 62534.69698 0 273148.4355 1609274.008 0 0 0 0 100191.2406 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138259.8396 0 0 0 0 29096.56333 0 2427155.51 2209921.254 0 0 0 2225408.862 2103701.007 171396.2698 0 0 0 0 0 0 0 0 0 0 0 0 3396298.227 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382528.4158 0 0 0 237400.2782 301370.5911 318404.0229 328958.5006 0 0 155102.0448 0 0 0 0 0 167456.654 181975.9781 0 0 0 0 239911.1306 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2141621.417 0 0 287040.0691 0 0 0 0 C07410;C14636 Pyridostigmine;9alpha-Fluoro-11beta17alpha21-trihydroxypregna-14-diene-320-dione 21-acetate;Isoflupredone acetate;U-6013 2M+Na;M+H-2H2O Multiple NA;NA 385.1831 16 4;4 385.235_11.7 0 626311.5875 0 1443733.059 0 24351.23775 0 0 0 0 439105.2384 0 53520.81364 0 0 0 0 0 14371.56271 44105.23441 27986.03491 0 0 1618039.916 0 0 179859.4927 159305.369 0 0 0 4192.168957 0 0 22682.74126 10383135.81 0 0 0 0 0 0 0 0 0 0 0 0 0 6978997.683 0 0 0 0 164354.3834 0 0 105938.9193 8141.405055 0 0 91718.21554 0 0 0 0 216841.2237 0 0 318287.5728 3055898.01 524120.3355 145134.9838 115208.3561 0 16753.7638 0 149587.4469 0 238755.0164 0 0 0 0 0 263644.0457 0 154752.9437 0 71200.11416 0 0 204618.9325 269763.9843 0 0 6322066.718 6751610.623 1574320.179 124054.4581 279352.1651 160959.8737 177162.6196 201588.3807 0 2766442.059 0 188850.3412 0 0 0 331852.9543 76293.52156 0 80714.58767 0 0 97291.48829 92898.94519 0 0 0 0 54184.83538 98798.1742 0 195147.7738 0 169041.9517 0 131092.9296 272867.3755 261751.7918 208675.509 257859.2403 206725.8776 283929.2688 0 112786.1925 204850.0704 179065.272 420416.8915 2279784.748 0 5158465.889 1143009.141 0 506585.7259 0 53263.98306 323374.9145 58257.05706 72170.78636 45096.6288 80697.00448 0 6460741.515 0 0 40329.23207 352931.0952 56968.73298 802883.189 93365.80918 0 0 98379.08883 51545.93304 0 0 16057.39994 0 0 0 291760.4604 33414.91313 0 0 53995.51322 0 24705.99034 0 0 11829.57963 30211.46273 0 0 0 0 1885364.413 0 C08151;C12724;C13077;C15350;C17058;C18535;C19643 Megestrol acetate;Ethynodiol diacetate;Estradiol dipropionate;Estra-135(10)-triene-316alpha-diol dipropionate;Resibufogenin;Bufogein;Acequinocyl;Scillarenin;3beta14-Dihydroxy-14beta-bufa-42022-trienolide M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=ONKUMRGIYFNPJW-KIEAKMPYSA-N;NA;NA;InChIKey=FSCNUJMKSQHQSY-UHFFFAOYNA-N;NA;NA 385.235 11.7 3;3;3;3;3;3;3 385.2985_13.5 1052765.362 474911.9043 500217.1129 515037.7082 492114.1033 701534.1288 499913.5177 1084588.436 526201.1411 508822.036 2650396.654 549373.7909 992306.1992 674702.0223 490033.8006 517216.9151 482228.2684 459896.5594 465954.6985 502559.9706 546806.3594 493733.2777 706020.5064 3907380.739 0 490596.892 493715.4342 1176346.583 595927.8602 10025726.3 837610.2933 947264.4981 567120.8554 569774.5732 496645.8544 474672.2909 525795.5827 524801.1874 534592.7064 1288723.458 2569798.626 904749.4432 469142.0659 502128.1568 481084.1147 512939.0522 503194.6911 542652.3817 509885.2565 96446.98595 0 110417.8162 126964.6794 148202.6865 87085.11369 91046.26821 1164151.661 1629102.838 647667.7847 165278.0002 1485523.943 2630268.284 1673188.546 1054573.155 205741.2434 3756393.052 1393720.641 206322.8269 2965951.395 1094257.464 2480954.692 4713713.589 161330.9796 199755.8012 1225632.527 5876883.816 3358744.858 126763.1405 1504354.477 155904.088 158539.2739 147630.0021 135244.5235 167603.8109 194953.4183 148132.5405 136769.4136 4107697.78 112917.1597 157668.7308 165906.6968 195328.7517 165681.6014 214852.3699 158026.2659 176516.5395 1875902.605 236859.9621 153377.0202 172333.8816 212827.027 247712.6183 182363.1786 197091.7212 221334.199 223561.6248 2753792.27 6222070.626 6388210.101 218192.3655 185370.8351 205598.0219 1383784.274 2400739.84 3603436.053 780732.5988 229707.194 5422553.288 231099.9341 640556.8137 280191.3002 247636.5991 228311.84 219253.5838 1078035.781 237594.4507 194230.4396 963403.2939 215129.3828 205567.0915 185262.3608 228334.9289 207832.4179 4660675.221 180455.0768 207445.5698 199438.5122 939227.9045 1680227.068 3031922.949 224638.5261 249740.0854 179454.6302 169818.4979 194274.8749 20585.91896 18492.32485 25142.53093 65990.0361 39559.89306 394040.6406 809985.1687 35216.19877 16148.20531 1573679.237 35568.2651 42684.22861 7059150.963 3813652.23 1925579.37 1279253.137 484713.7763 42735.433 18660.69182 1948040.739 2068484.309 3604488.379 39059.1315 67221.54504 2547335.597 0 743618.2064 2787197.202 3713644.418 3286894.029 3041893.181 1957372.522 4402891.212 2958455.631 2185798.335 0 947924.8727 2337603.291 0 0 0 38998.66982 0 0 0 0 - - - - - 385.2985 13.5 4 385.3311_25.4 1930281.783 0 0 0 816675.9536 493447.9343 1282742.687 1649738.415 997840.8473 1473576.011 1038226.751 1502660.919 2023226.457 2797964.836 0 1434168.192 1957129.117 819666.5957 1763726.103 2821150.913 0 0 1612813.4 0 717434.7236 1018871.448 1235084.98 2436888.154 1662466.287 0 2393783.436 2230105.979 2081739.206 1701856.019 1265401.714 0 1550938.706 0 2676140.41 1857756.317 1373594.657 1539397.445 1748901.625 748016.903 704177.0259 876087.3486 0 0 0 0 0 0 743778.1748 615621.1023 0 1880604.438 1141200.837 2156531.051 2005159.316 1485385.939 1493125.66 0 0 1461295.076 1130885.709 2247408.283 3344183.232 1899715.324 1812638.283 1512312.723 0 0 769926.6313 833800.9028 1856300.311 1181837.786 0 1799750.32 958110.2128 1234601.406 1644965.548 1549583.081 0 2047779.77 2599650.03 1614615.442 2038538.197 1865775.398 1082272.954 1511691.732 1344167.977 2097381.867 755039.8951 1318427.729 0 0 0 0 0 0 657464.1178 709289.37 1009648.595 1876112.278 1535563.538 1585836.291 2333349.48 0 0 2480336.361 971666.4056 1179014.45 0 1758436.241 0 0 2326483.824 0 1583320.736 2110640.734 417666.3719 1133247.747 1330334.752 2726911.864 2247152.749 1846203.151 1145672.077 1605646.835 1573234.661 1625456.878 2696876.475 1641329.298 1656009.322 0 1933955.549 2365770.327 1321080.469 2046761.429 1613038.719 0 686137.6506 724547.1614 0 0 0 0 0 0 820623.1703 1029604.125 1251430.259 1996803.012 1257513.43 990165.834 1833934.167 2114290.626 0 0 0 0 0 0 1487814.239 1672165.016 0 1728826.698 1988841.559 1231252.827 1102861.445 0 1706206.36 0 0 0 0 0 0 0 1178467.219 0 1988045.943 0 0 883716.1158 1880515.968 872325.4696 986940.3235 0 0 0 1306763.667 - - - - - 385.3311 25.4 4 385.3456_17 8460998.077 9860193.508 6305279.62 7352167.591 732880.0154 0 721036.5387 962285.5602 0 0 0 0 0 1488685.875 0 0 0 0 0 0 0 0 0 0 0 0 984679.6216 0 1390063.053 0 0 2266449.419 0 0 0 0 0 0 2447923.144 0 733398.1151 0 0 0 0 0 4214177.818 6655548.905 8795837.526 4630012.133 11526718.66 7362779.974 566173.8938 645821.4382 427902.9501 442919.9117 472730.423 342180.4007 453673.5981 405194.9884 479567.671 499706.6467 518091.9896 1570208.102 0 1427277.926 877681.9679 1309918.673 741849.9777 570943.8349 0 559137.5449 386587.2311 418826.5974 373304.4536 0 0 315124.3871 898757.7272 312954.3506 408853.3562 1007112.189 365245.6717 366357.7437 392239.5989 737791.5383 1092773.15 388637.3334 364297.1691 692178.6334 354890.6856 915803.5967 375709.8703 382550.6092 7023272.37 5948210.173 5539757.596 9272750.098 8881813.425 6051549.486 236747.0243 288693.677 239977.3983 179835.8494 1044241.816 1393269.151 317196.5759 0 0 492881.4301 386486.9845 115873.8976 250792.1684 1024706.492 0 308118.2286 285110.7414 190431.3489 274798.201 299015.3157 475415.3012 149760.7533 197092.7159 272483.1224 456474.7826 253623.1242 195252.5718 205930.8664 296150.6959 201441.2788 260145.7412 517167.6923 226047.8035 372238.0371 432564.2827 230264.4402 213558.0247 276462.7467 203325.095 784413.0198 262924.8364 166521.304 6295640.388 6580347.75 9524317.58 8282141.415 4271927.276 8224962.376 83295.33566 150533.0025 375610.1837 92509.38416 305075.9333 132999.1432 264560.4756 832177.4357 0 0 0 179707.7956 65218.51871 221045.0322 1008928.685 108804.2954 0 220444.6873 0 49260.58897 155563.3791 0 289480.1042 0 0 0 0 0 0 0 1974031.188 35477.77445 71902.11426 0 0 384836.2121 348919.8564 90162.49339 0 6433079.781 3717411.052 7927767.865 7891387.001 C01164;C01164;C01164;C01164;C01164;C01164;C01164;C01164 Vitamin D3;Cholecalciferol;Calciol;Zymosterol;delta824-Cholestadien-3beta-ol;5alpha-Cholesta-824-dien-3beta-ol;delta724-Cholestadien-3beta-ol;Previtamin D(3);Previtamin D3;Cholest-4-en-3-one;Cholestenone;4-Cholesten-3-one;5alpha-Cholesta-724-dien-3beta-ol;Desmosterol;24-Dehydrocholesterol;Cholesta-524-dien-3beta-ol;7-Dehydrocholesterol;Provitamin D3;Cholesta-57-dien-3beta-ol M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=UCTLRSWJYQTBFZ-DDPQNLDTSA-N;InChIKey=UCTLRSWJYQTBFZ-DDPQNLDTSA-N;InChIKey=UCTLRSWJYQTBFZ-DDPQNLDTSA-N;InChIKey=UCTLRSWJYQTBFZ-DDPQNLDTSA-N;InChIKey=UCTLRSWJYQTBFZ-DDPQNLDTSA-N;InChIKey=UCTLRSWJYQTBFZ-DDPQNLDTSA-N;InChIKey=UCTLRSWJYQTBFZ-DDPQNLDTSA-N;InChIKey=UCTLRSWJYQTBFZ-DDPQNLDTSA-N 385.3456 17 1;1;1;1;1;1;1;1 385.346_245.1 0 693431.2889 400025.7198 537667.587 393856.6974 568076.4183 647129.449 567228.4044 396721.255 331880.1289 0 537885.588 123579.5926 435057.3429 453397.5969 0 911857.0837 391022.5455 435152.7444 415728.4831 268048.5299 227516.5322 654579.4188 0 1031540.303 855415.0614 503826.8098 675776.8382 484389.9957 704033.6947 824807.4768 645909.4527 708611.2962 1077352.861 596650.8616 776585.4712 648719.4751 904414.9245 668559.9328 421341.2753 143401.0815 515623.409 448056.7828 581080.8794 461614.4056 716973.9968 531371.0835 732704.9343 648942.9157 945915.5407 791149.3879 1140088.626 807488.7902 722678.4524 365520.1406 1072358.108 677014.199 729858.8518 1044418.718 785782.7926 700409.98 723248.6784 467261.6757 0 0 0 527445.124 0 0 402419.5278 419866.5234 0 545010.5797 574085.7041 216735.969 264452.1261 0 224728.5698 273024.5578 738659.2728 276283.8108 581995.3997 282839.051 454888.9166 511770.3114 414477.1797 512447.3705 326192.0691 407137.5416 519468.3628 462753.7895 580153.6236 396670.5912 469223.0915 494507.4934 447835.2341 643901.9956 517825.1617 873426.4286 768082.6987 452940.1352 324777.4899 710510.9563 682245.9051 772289.4246 733569.7204 0 0 154160.6528 550265.1884 687822.485 535637.8551 389737.1105 0 0 303191.864 528111.8822 462735.2996 513345.6891 312267.482 684036.5465 551840.0807 734343.9691 408258.6394 828687.9353 425574.4213 1000460.216 659366.9319 385015.4939 515810.7379 441807.2496 781000.1052 674231.4363 566053.5122 786371.2644 634295.2742 753064.0332 720139.7184 353902.0949 594926.0274 531948.3152 236848.2356 489344.7438 464311.722 682722.9249 521542.731 738492.4063 984729.9947 404521.8016 554303.4209 535003.5854 522000.8124 697300.2365 511435.2812 919851.2471 740002.134 794807.852 366499.9503 0 501400.6996 773420.8353 682294.8679 763360.6216 313613.7067 0 773375.0638 285300.91 812250.8285 897950.857 0 352346.2982 223939.612 219970.1228 455432.7295 551037.7146 176139.8657 0 0 0 559196.9455 525646.0562 369546.3195 0 850185.1647 334682.8861 584844.0091 360529.1472 629909.1817 331372.6898 633491.4438 608948.3893 C03594;C05418;C05425;C05444;C05451;C05454;C05500;C05502;C13550;C14151;C15519;C15610;C15882;C15992 7alpha-Hydroxycholesterol;Cholest-5-ene-3beta7alpha-diol;Cholesterol-5beta6beta-epoxide;5beta6beta-Epoxycholestan-3beta-ol;56beta-Epoxy-5beta-cholestan-3beta-ol;3beta5alpha6beta-Cholestanetriol;Cholestane-3beta-5alpha6beta-triol;3alpha7alpha26-Trihydroxy-5beta-cholestane;5beta-Cholestane-3alpha7alpha26-triol;7alpha-Hydroxy-5beta-cholestan-3-one;5beta-Cholestan-7alpha-ol-3-one;3alpha7alpha12alpha-Trihydroxy-5beta-cholestane;5beta-Cholestane-3alpha7alpha12alpha-triol;3alpha7alpha12alpha-Trihydroxycoprostane;20alpha-Hydroxycholesterol;20-Hydroxycholesterol;22(R)-Hydroxycholesterol;(22R)-22-Hydroxycholesterol;22beta-Hydroxycholesterol;Cerebrosterol;24-Hydroxycholesterol;Cholest-5-ene-324-diol;(24S)-24-Hydroxycholesterol;(24S)-Cholest-5-ene-3beta24-diol;delta-Tocopherol;25-Hydroxycholesterol;Cholest-5-ene-3beta25-diol;Cholest-5-ene-3beta26-diol;Cholest-5-ene-3beta27-diol;26-Hydroxycholesterol;27-Hydroxycholesterol;2-Methyl-6-phytylquinol;2-Methyl-6-phytyl-14-hydroquinone;2-Methyl-6-phytylbenzene-14-diol;2-Methyl-6-phytyl-14-benzoquinol;Cholesterol-5alpha6alpha-epoxide;56alpha-Epoxy-5alpha-cholestan-3beta-ol M+H-H2O;M+H-H2O;M+H-2H2O;M+H-2H2O;M+H-H2O;M+H-2H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O Multiple InChIKey=OYXZMSRRJOYLLO-AWBHSAGMSA-N;NA;InChIKey=YMMFNKXZULYSOQ-RUXQDQFYSA-N;InChIKey=OQIJRBFRXGIHMI-KZQGXEQDSA-N;InChIKey=HWOOALPDOJHOPO-SENDYOAPSA-N;InChIKey=RIVQQZVHIVNQFH-XJZYBRFWSA-N;InChIKey=MCKLJFJEQRYRQT-MGNSQDQZSA-N;InChIKey=RZPAXNJLEKLXNO-GFKLAVDKSA-N;InChIKey=IOWMKBFJCNLRTC-XWXSNNQWSA-N;InChIKey=GZIFEOYASATJEH-VHFRWLAGSA-N;InChIKey=INBGSXNNRGWLJU-POAVOMIWSA-N;NA;InChIKey=GTWCNYRFOZKWTL-XQNSMLJCNA-N;NA 385.346 245.1 4;4;4;4;4;4;4;4;4;4;4;4;4;4 385.3866_24.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216234.4701 0 0 104876.6484 0 0 0 0 0 0 710611.809 139317.5409 70190.63591 0 0 98524.90141 133826.5459 126340.0894 0 0 0 0 233256.4001 0 0 0 0 0 0 0 57868.75853 136405.4183 0 0 232791.2419 224525.3203 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 800996.4001 0 0 0 0 688585.4325 0 0 0 0 0 0 0 0 0 0 174224.1872 128086.9878 0 5514.45369 41185.19608 0 0 0 0 0 0 64236.43379 340303.6494 49357.20822 0 114233.4583 269560.6575 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27604.69334 0 0 0 309801.5865 198888.3313 0 0 0 173122.1111 263104.6198 0 0 0 171080.3002 270182.9142 163466.895 0 0 850541.1298 105940.1154 0 0 0 0 0 0 538094.2821 189710.2524 106513.313 269344.9877 251978.6516 122305.1203 0 0 0 0 0 258903.5826 0 0 190203.8203 0 0 243245.4171 146055.9069 477086.6099 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 471902.9643 433250.5273 401869.938 453959.4849 0 0 0 0 C15787;C19651 Campestanol;5alpha-Campestanol;(24R)-5alpha-Ergostan-3beta-ol;Ergostanol;(24S)-5alpha-Ergostan-3beta-ol M+H-H2O;M+H-H2O Multiple NA;NA 385.3866 24.1 4;4 385.8407_17.9 0 0 0 0 0 0 0 49046.94157 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 64322.16919 63555.63054 0 70299.39409 74118.02245 0 0 69851.90726 0 93514.67059 0 0 55909.49072 0 72890.67229 59866.42421 0 49768.29835 0 77244.13809 82784.36316 61059.22893 0 0 0 0 66762.80459 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17885.25665 0 0 0 47851.83335 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 83913.07772 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41661.60796 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 385.8407 17.9 4 385.8975_18 0 0 0 0 0 0 0 0 0 0 0 57105.58088 75135.07818 0 62371.76263 0 0 44534.33164 64330.98449 0 0 0 0 0 0 121999.0152 0 76426.4331 0 0 0 84726.02575 0 0 0 96398.05545 77136.13266 0 63548.53254 79439.10957 0 0 0 102625.66 134132.5376 164070.8736 55280.22341 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 70698.84395 0 0 0 0 0 0 0 0 77076.0366 76902.45173 26744.62905 0 0 0 0 0 0 0 0 64957.8309 0 0 0 0 0 0 0 0 0 86425.59858 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86026.87747 0 68579.95779 0 0 0 0 0 0 0 0 93014.34173 34425.31124 0 0 0 0 0 0 0 0 54847.13431 0 0 0 0 0 0 0 0 0 100396.3076 97794.26928 95808.64534 58854.16526 0 0 0 54689.82374 0 0 82341.37551 0 83339.92628 0 99712.60299 0 81226.69849 0 97171.77854 73851.33099 61270.53658 0 0 78108.84357 109130.0822 101846.5355 38447.90158 0 0 0 C11322 4567-Tetrachloro-2-trifluoromethylbenzimidazole M+ACN+Na Unique NA 385.8975 18 4 385.9005_158.4 0 0 6752022.632 0 722302.1737 734078.0037 820283.9004 652453.063 1015551.32 1275111.72 1182056.842 485227.5381 2440491.99 661120.7123 849498.1901 1000999.245 793080.6437 571726.23 587473.1523 2364750.868 2121519.947 1315011.671 2262863.283 1393114.876 1214235.191 1500078.286 1773471.061 2304621.649 1153968.221 1333839.618 922309.2356 1782403.288 1357299.799 1306814.314 1219752.788 1203869.329 1578046.473 1121972.225 1415104.861 961298.0315 1120262.483 0 0 1214079.235 1164684.83 1507302.288 4180495.506 2151624.455 5841630.605 5898540.72 0 5623915.953 2223963.728 3053245.341 1905608.96 1881753.427 1712461.771 2837224.847 1966683.085 1818547.032 1771092.122 1232577.736 0 0 2521156.328 3094005.241 2456542.67 1901054.203 1442718.165 1983543.28 2610025.01 2154543.59 3086291.281 2463320.524 2382192.233 1632277.746 1043859.887 0 1819555.337 0 2182705.352 2041448.623 1975954.737 0 972622.7075 936764.3702 1188783.875 1511760.454 2272578.437 1472746.995 0 1124364.994 1782789.099 1460405.014 5304764.688 0 5159655.679 6403503.411 4896026.537 5141152.008 2384369.497 3220076.803 1217755.175 2230453.009 1996526.894 1992170.728 1767829.005 1206204.722 1159625.156 965808.4193 1648877.982 2047960.237 852689.6576 1272013 0 0 1663607.94 1569090.09 1142353.413 1407207.48 2245497.901 2590424.829 1843849.681 1469946.603 3290895.704 1008858.829 1111962.955 1828385.705 1560600.526 0 1268896.522 2200676.093 1857898.73 2178774.58 2048218.549 1554797.815 1483581.32 1872324.087 1339458.353 0 1661486.892 1436574.404 5273026.255 3940921.433 5006074.698 4940054.865 1119185.457 343859.8823 2022880.003 1839165.34 1214605.98 1159709.765 1598817.435 1340760.191 1036492.739 598441.3255 1854566.703 0 1135695.22 1064275.26 1132412.26 758442.3574 904963.1543 1054721.759 1068584.618 1169113.246 916935.9077 2166448.758 1633521.845 0 840338.9501 1410278.54 2026111.694 1210740.71 969589.689 1865740.71 1211090.271 1205633.042 6527744.909 1532639.433 1414075.354 1484372.35 1023555.489 1052998.424 0 1398493.093 1684688.827 3673768.625 3081661.628 3858679.078 1487967.002 C11322 4567-Tetrachloro-2-trifluoromethylbenzimidazole M+ACN+Na Unique NA 385.9005 158.4 4 385.9019_293.4 361074.2087 0 227985.9551 284158.2295 182454.0458 390115.1128 406070.2225 578710.7857 298929.8208 355477.1091 292890.6145 141588.6932 421987.1951 313025.2572 674138.0425 0 347319.7454 561717.5021 258769.0141 394585.3346 373056.0076 0 258589.3464 255866.9294 212453.0362 187729.0996 247048.8068 391840.0354 0 558461.5908 145237.4157 330528.1642 328272.7135 158694.4104 154369.9567 357783.1266 318926.3228 243462.6572 458537.9814 250702.6142 340415.3941 0 0 69769.37142 211856.5453 123486.3291 423603.9215 188947.93 308746.8504 448113.8236 428053.3625 421353.5481 392749.7216 480050.6151 334171.6998 281038.5704 369081.9219 481486.6537 659172.5202 412045.235 248629.1966 492780.6522 174358.0522 0 403975.3516 320104.8783 475380.8657 359022.4548 463206.1728 122355.8519 551489.7137 203598.3356 207557.7121 369611.7778 223737.0607 352019.1801 295398.0571 157368.027 400209.9858 217233.9557 537462.4739 392325.417 247645.6495 182475.1639 447542.4368 165045.3912 385091.8485 234353.6712 491441.7688 133399.9156 263796.2114 224758.0904 229536.9895 158777.378 362538.6354 407407.8708 309476.2733 366803.4539 277737.0517 449549.967 371102.2964 249120.1802 383323.1447 377064.0198 421871.5149 136561.1986 321520.9722 288983.1078 317317.9828 256779.4457 177795.1686 614399.6219 0 111564.495 329802.4273 375137.1148 261737.7065 505665.566 332717.1761 301957.516 250102.6749 252388.1734 500297.3619 230197.314 305756.1248 502069.7893 327065.4776 164071.9077 0 230417.6906 241405.2856 240590.5338 427893.5745 423599.0111 130696.3981 294738.1479 371668.429 460862.3501 237503.121 273784.821 472880.7943 256909.1042 300052.8626 580951.3666 575793.2691 356730.0471 301338.1093 190980.7458 237915.16 286050.364 230441.4024 624423.2714 457143.5 450522.7665 227811.1189 344640.7656 152882.5164 0 251218.7952 225013.9231 223186.364 38692.3842 385442.75 385005.3114 602607.2915 107909.6056 271418.965 259511.2903 327657.8985 0 272432.4964 360538.8904 277350.9493 356062.3975 282784.8338 329469.8213 309457.2867 394437.1814 305214.5842 350943.4989 288042.7632 295519.535 379295.249 235265.6609 0 291966.9004 250431.7071 460350.6297 371058.517 209703.9479 417110.1417 C11322 4567-Tetrachloro-2-trifluoromethylbenzimidazole M+ACN+Na Unique NA 385.9019 293.4 4 385.9387_60.1 4632384.315 0 0 0 4004808.847 2526982.16 1035680.111 1280765.488 1554027.932 868125.8618 2160066.01 855461.5295 1341065.668 1486354.154 1199983.587 1304149.976 1655381.422 1568502.934 1254733.414 1628760.214 1131403.365 2179850.238 1455138.225 1767720.972 2427291.039 2996282.505 1386222.941 3010891.939 1833879.571 1743754.748 1646042.568 1886252.894 2438257.868 2288487.087 1793845.133 2511331.11 1680459.344 1956697.041 1572289.955 2018353.374 2079941.29 2559214.372 2287762.228 1814958.887 2613636.903 2887996.621 0 0 0 0 0 0 4508384.5 2381954.019 2605313.098 850456.6546 1065170.452 1272144.678 1364422.692 405416.3728 877925.6427 2071705.679 2205012.971 2428633.916 1574110.319 1102505.268 1075779.35 731628.0457 1791607.647 1603275.09 2006607.929 2996398.704 1343417.522 2285310.093 1809565.184 1578587.393 2556815.066 1175523.88 1822439.85 2299347.112 1313355.994 1956159.71 1996273.58 2169978.242 2059557.67 1238343.924 1414141.27 2579850.251 1864069.702 2546195.724 2541082.265 2190392.537 2814839.577 3775071.665 0 0 0 0 0 0 1615249.994 1388411.446 2040782.014 2914111.783 1777961.108 1795442.658 1673411.367 1982661.518 1639148.405 2572880.103 2413072.314 2144117.171 2019783.425 2378298.117 1052844.227 2143374.99 1442889.649 1522351.797 1488991.891 1579894.782 1434051.795 1284064.914 1480497.974 2330083.199 1289844.993 2456801.152 1532846.567 4981073.897 3527801.922 1418594.163 1927810.472 1745628.343 1755026.19 1762353.989 2671572.102 1559028.454 1437271.612 1822152.131 1565562.101 2213031.12 2034269.389 1878326.664 0 0 0 0 0 0 1974552.357 1463932.989 1712968.266 1556533.425 1352145.929 1525787.452 1640081.292 1993551.655 1701934.744 1933873.054 1471707.141 1386253.151 2153774.221 1798942.016 1827420.612 1770746.305 4766392.673 1739813.259 1551840.671 1667471.072 1565270.245 2017330.671 1765591.682 1658475.635 1293874.169 1995192.589 2187073.995 2915806.97 1931271.474 2194110.977 3731679.995 1730592.323 2649862.811 1861106.667 1860940.576 1162664.116 2059586.697 1835902.608 1823176.075 0 0 0 2200165.068 C10977;C10978 Thiadiazolidinethione;5-(4-Bromophenylimino)-34-tetramethylene-134-thiadiazolidine-2-thione;Triazolidinedithione;4-Bromophenyl-12-tetramethylene-124-triazolidine-35-dithione M+2Na-H;M+2Na-H Multiple NA;NA 385.9387 60.1 4;4 386.0516_77.2 777256.0639 720997.5063 0 0 571865.7176 824459.1179 0 481717.1413 0 0 0 0 70808.61497 4285556.265 0 0 0 0 0 0 0 742409.3613 407749.394 0 797758.9061 556917.0614 0 0 0 0 0 0 0 0 0 0 1696527.29 0 0 0 936697.7335 0 456309.6947 0 876195.0672 836708.3349 653264.1364 270889.1524 363147.5516 433476.9459 267857.8813 1616131.612 265696.3355 0 0 505067.1578 886783.2508 0 466306.1992 0 0 0 0 0 0 0 0 0 0 0 0 1064219.686 251430.5938 171920.2388 0 0 0 668892.9911 0 0 0 0 947781.1978 3152465.81 0 0 0 0 503628.5827 570895.5496 1681869.46 1142770.122 585681.0752 1560399.949 423281.6933 387995.9356 498002.5786 381406.3826 360417.0826 243050.3021 104216.6968 74989.399 0 0 0 1691639.086 1146621.75 3237607.921 1271406.391 0 0 0 1328440.467 748980.1493 0 0 687024.7872 2239662.047 0 1825447.787 454974.1737 49023.17815 0 0 0 0 598000.7246 0 0 0 1004944.323 1700849.983 0 407795.8851 0 0 640756.1138 508857.2809 561487.0015 0 1042245.498 554295.3857 322277.2253 278030.1508 626007.5526 439883.9819 440867.5735 397726.9523 150802.4125 159639.7326 0 2023028.615 0 1508384.332 0 0 0 0 0 0 1439860.847 912488.9035 0 0 0 0 2129408.532 152805.5279 162635.9162 0 0 0 0 0 1600326.261 301199.1409 0 0 0 1130611.701 0 508554.3538 0 0 721977.3518 869659.8253 587519.8621 400276.5513 405752.0492 599934.597 1089002.339 - - - - - 386.0516 77.2 4 386.1125_93.7 0 0 0 0 943366.1803 918367.96 110641.5838 106872.942 568887.8814 436711.4405 604253.9957 414635.885 888510.2904 276584.968 306810.6122 286026.0036 316303.8685 161980.7062 152654.7993 27954.67728 419318.0266 259811.8887 96866.70733 420692.5267 893138.0252 906463.317 494810.3637 436778.4774 287084.0214 495125.6316 826022.1479 327168.2246 665179.1574 496566.6829 168243.0736 1645395.221 981301.0724 256395.9195 155281.87 195508.6482 84350.71654 712505.2932 327016.9057 281028.5941 901913.3062 941355.315 0 0 0 0 0 0 412700.2821 243346.7236 862037.4708 846016.6754 257683.383 256193.9188 181219.8787 349409.3689 0 0 463574.0886 66341.55166 159631.1354 158247.4955 193460.4228 169278.6988 369848.7573 444117.6787 236259.3184 553904.5505 272866.0718 281975.4587 1089015.527 343394.3553 237635.0355 132326.1769 350647.5709 1029625.403 223311.3919 361713.2944 412815.161 1049320.059 132690.6203 787214.5276 829359.236 517564.9047 225135.3065 1132005.133 145207.3264 466820.1247 824919.1385 983154.9102 0 0 0 0 0 0 352991.9201 208559.0242 716888.539 248177.757 1062745.821 196503.9755 329298.9406 194970.4997 413313.3545 1397942.179 173426.7192 411763.393 409874.2316 374760.4341 315716.9481 188725.8625 230406.2338 278448.8191 348214.5052 313014.8579 176172.2009 205185.9995 304295.508 400913.8181 822412.8289 370402.9365 274993.9883 316938.752 492526.7137 1300723.543 237143.885 386780.6452 1026279.267 464203.7569 1344308.162 590935.1158 256307.0453 224108.7182 0 391692.1226 567496.264 615449.8891 0 0 0 0 0 0 55849.11564 55382.84206 323064.1712 0 0 0 297358.6816 0 0 944091.6475 341252.1987 664083.3306 439140.3881 633061.2667 504213.3752 0 128627.6094 1152107.708 238216.2914 377206.113 55909.0788 471866.845 369408.0232 394609.3426 730633.5702 415305.7492 553230.625 1731999.973 260021.7768 255257.3435 747348.9023 372097.2513 423950.0392 479652.9421 473221.0531 329012.0376 504269.5007 680178.8834 555189.7415 0 0 0 0 C03431 S-Inosyl-L-homocysteine M+H Unique NA 386.1125 93.7 3 386.1194_100.6 0 334663.7418 0 0 147778.2477 316057.2124 0 0 0 171180.4028 0 0 0 175460.7659 0 0 112505.8553 0 0 0 220571.2306 461321.1174 156468.1788 0 543394.7067 354660.2174 0 0 0 0 0 372320.1098 0 0 0 0 291910.0973 545018.1555 0 0 0 344426.9203 570057.9426 236682.049 635422.4276 602685.3552 0 0 496501.8384 599164.491 0 0 744062.4432 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111719.1877 0 0 209349.3075 0 0 0 0 0 0 0 0 0 0 0 0 0 652000.6662 0 384910.6209 310118.4189 182400.8129 0 0 0 0 0 0 0 0 857187.0455 0 0 0 0 563940.1747 0 0 156015.8242 0 524212.1212 453520.1243 0 0 0 174253.2669 781102.4446 489339.1525 60896.2078 121158.6555 797182.8779 204390.1336 130829.1643 1307250.225 185617.9124 0 591649.9826 910920.1021 481343.756 0 0 0 0 437049.8526 247700.2511 211895.7331 86044.33525 0 1029667.186 917081.0974 0 0 0 0 0 0 0 130690.5607 698640.7587 0 0 0 725906.8151 584454.5008 0 0 0 745532.965 238197.2071 1277421.821 542208.5623 0 176467.092 333428.6796 823608.3791 0 0 1054174.431 749301.7839 487396.4566 0 658300.4569 468617.8484 433461.7996 1488476.023 235807.3837 0 419611.6866 1533584.284 270758.2074 638319.3744 371385.0019 630597.8246 0 0 0 0 0 0 - - - - - 386.1194 100.6 4 386.2336_16.5 666065.0218 618752.7321 398828.2743 411064.6181 432610.8188 421916.5394 460602.0333 1405655.721 465768.5752 2231470.874 3530207.938 2104665.853 1153881.837 1606920.011 686314.6105 1049890.573 721604.2236 0 1521030.907 997876.1587 1538605.241 2227287.426 476170.6875 5239696.321 458559.432 474206.7466 2012310.545 2326922.19 652218.3877 407722.9969 1707328.536 2141234.58 449183.4363 1043694.383 437341.9996 1200062.541 1734180.299 1045928.98 1130661.294 1778231.072 1744088.617 2247732.702 1061428.284 1507301.943 325866.4414 374559.7825 364933.3578 294574.3807 316412.1063 269071.5387 261175.9834 279638.2906 262839.7264 290809.4166 1098306.147 0 260861.5521 1171069.56 323724.2977 1747223.971 1183118.35 2135514.513 3461638.69 1803485.129 2137229.681 1588092.116 1253999.583 1770336.873 679287.7846 1704876.886 2331871.455 2858998.831 397762.5773 451434.8201 2839978.188 1510609.785 2584648.73 405438.4715 864000.4846 441254.9852 1167312.057 1263564.269 3352863.591 1324309.746 2214215.877 486966.5334 2006274.934 1517205.741 1635405.207 492875.5884 985541.3952 1031929.314 486321.9983 448963.449 349167.2731 372956.7905 394569.7775 194137.5533 183465.9152 189371.1485 183583.3458 236966.3705 1756854.911 0 220732.5668 926325.4536 1426742.617 2323804.842 3856571.723 2358052.711 1459338.298 1305921.793 1866415.88 2663443.205 1896822.598 2284034.542 1533584.943 2972821.727 397824.2853 2185271.866 244541.8854 201545.2595 1613834.739 1003661.836 1591953.269 233450.1935 1439306.271 1437961.318 3065968.311 299294.3423 1789518 1780789.643 2433682.625 1831576.6 1642130.899 1392253.855 216955.9848 791286.6589 1745663.173 1458974.299 197949.6129 188681.8203 151026.3351 135606.0309 215535.8196 411200.2088 357620.578 377841.7557 420458.4286 389364.3911 2302190.579 824226.3536 855313.2648 983200.9516 1833830.18 1269835.446 387888.7159 365539.6697 1794409.446 1397587.731 3385217.006 3354216.375 0 0 0 2306690.65 1533475.063 392571.0194 382623.5743 2240355.77 1562623.337 0 1211057.229 792157.7801 4497912.697 1713671.59 2594143.408 1577012.824 839560.0892 920145.7456 920700.0782 1309747.902 2412788.459 1115248.933 968712.7132 192275.9909 0 185916.0551 164032.7704 0 0 C05490;C08667;C10399;C14478;C15135;C15208;C15494;C17495 11-Dehydrocorticosterone;Cardiopetalidine;Rapanone;21-Deoxycortisone;17alpha-Hydroxypregn-4-ene-31120-trione;3beta-Hydroxy-17-oxoandrost-5-en-19-al acetate;Bisphenol A bis(2-hydroxypropyl) ether;Bisphenol A propoxylate;22-Bis4-(2-hydroxy-2-methylethoxy)phenylpropane;Decylubiquinone;6-Decylubiquinone;23-Dimethoxy-5-methyl-6-decyl-14-benzoquinone;8-Gingerol;(8)-Gingerol M+ACN+H;M+Na;M+ACN+Na;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+Na;M+ACN+Na Multiple InChIKey=FUFLCEKSBBHCMO-IWBQTIMDSA-N;NA;NA;NA;NA;NA;NA;InChIKey=BCIWKKMTBRYQJU-UHFFFAOYNA-N 386.2336 16.5 4;4;4;4;4;4;4;4 386.2746_29.2 14017203.24 4468374.651 0 0 12015482 12468026.81 22267941.66 35231201.31 37194501.29 31992851.38 51598528.68 42638606.96 42875843.11 30243303.74 28876871.97 28492816.63 24006966.65 28600151.97 41215365.52 31494050.71 34192649.98 41431629.75 7534933.266 70132581.91 6995437.175 5237241.477 49369361.44 57943619.59 30221706.35 15204414.71 42536692.81 51004739.46 8196207.699 35676996.66 28923559.98 37526865.61 43044521.4 29471005.26 30722098.8 51316548.24 33551075.77 42861182.06 26495554.94 33327763.86 4069349.648 4910102.146 0 0 0 0 0 0 869664.7265 1461448.644 32712956.97 18862762.67 1152544.543 45382210.59 26816657.26 27016175.05 30559620 32923289.69 48922991.34 25266217.48 33156087.13 46097671.5 37599937.91 29716707.85 43616626.26 36360040.61 57644167.98 49349377.13 431139.8626 0 39625223.79 47028127.19 50385889.97 31083703.1 38337673.13 34876533.33 32026278.55 39691898.6 52793661.82 36214594.74 38672984.08 30633560.53 31950266.88 36363424.14 32423747.22 29898603.42 33599715.56 41366010.2 856530.5065 1248066.958 0 0 0 297876.5338 0 0 1795187.267 1843854.772 31688049.29 35585113.1 25610476.36 24594681.88 39572165.99 63202165.19 63764032.27 37397278.52 32515352.05 23605086.39 34417469.69 43661805.52 50780735.83 34886219.27 34707446.23 51136472.14 37929696.12 36352650.95 2067847.111 1678361.795 32842352.24 38078640.11 32548548.88 20125464.55 30709670.42 35198992.38 42664918.47 29975072.21 30562057.13 35168731.95 49917633.64 54839996.04 32673572.86 30343993.21 22095024.57 34715590.06 40498950.5 44725009.92 2485833.307 2637245.441 0 0 0 0 0 0 5571584.057 5831126.567 39265422.78 31699147.67 21062219.29 27103773.68 34460199.45 22473712.21 13535972.52 13981564.79 49167558.21 31421387.17 44773656.89 41137419.72 0 23081569.82 50096216.17 42011223.84 50113737.95 6145865.88 5783389.78 43639932.17 33441970.75 38040836.02 38065477.15 50252299.37 52761849.2 52028532.33 44687163.66 55832501.04 34947607.39 28972902.15 34427510.62 35445626.23 45782645.09 29838702.55 24007669.72 6560075.205 6770878.321 0 0 0 4701677.282 C17995 Istamycin C M+H-H2O Unique NA 386.2746 29.2 4 386.2898_32.9 7963767.998 6690018.333 4201151.278 5622872.504 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 909105.4435 2511619.692 6888377.461 6288001.273 6783647.461 4149136.695 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1356570.125 3188705.207 6330502.004 5956944.054 2594898.754 2700025.197 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8452983.905 3079494 3275629.554 4245046.698 3629779.075 4574825.526 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3120803.152 2142865.463 4525644.404 11428770.71 - - - - - 386.2898 32.9 4 386.6896_102.6 0 0 0 0 0 0 371856.6782 407059.1075 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 488060.5719 0 0 0 844583.8696 561028.8044 0 0 274393.4647 416783.0491 504526.3454 146752.5377 0 172376.1231 353628.2929 239700.5568 313455.5024 580246.0369 0 0 175657.395 566373.9865 274316.7738 0 227456.9926 240561.292 0 0 0 0 0 270973.8403 182544.2594 0 208589.3635 0 0 0 0 0 0 0 0 0 293260.0163 375025.1655 0 163655.5668 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 390285.7895 477752.4468 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310205.8194 0 0 563299.5871 183876.2801 264347.5414 0 0 0 0 0 0 0 0 0 0 0 0 0 332178.7852 345174.8475 0 0 0 151545.7008 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 386.6896 102.6 4 386.7148_56.7 8465858.781 30944845.56 23771750.01 23692300.69 15910489.56 15344229.84 11926814.71 15303468.02 12355988.96 15504404.95 14643276.45 13620210.35 13037816.97 11223328.3 15183685.43 16226152.23 15566318.99 14002108.88 15538170.19 12222393.75 13411679.7 15616664.58 12021853.19 14511382.7 17074190.37 16251175.24 12462254.43 13433496.71 15355674.94 13916806.38 13719780.59 13373204.7 12832216.23 13932987.3 15550599.84 12099335.44 9449798.621 14057927.88 13100804.44 14360912.66 14540746.68 17681492.85 17407325.76 13510208.69 15634390.13 17535299.18 25054984.66 24393217.81 32152305.79 29327438.85 22730358.55 22939756.44 11231736.87 10888416.3 16097144.18 15282675.41 15653661.35 16582950.86 15864977.12 10191923.4 16111799.59 18066709.05 20734148.59 13409204.8 13432580.37 13593523.16 12633675.97 15028745.92 14229086.67 14860687.39 15126667.68 17229872.76 10626588.28 10354853.92 13644016.2 15508676.72 17051156.54 12196687.2 12786363.98 15714222.7 14285599.66 13639168.9 9924952.518 15677298 14630641.64 15679021.16 15587367.75 13811498.45 14127375.43 13120079.87 14375340.43 14249845.85 11864282.77 13589449.91 21452004.01 23160551.15 32969948.1 26879131.65 25161914.45 20937645.54 9920580.927 9547172.354 14117816.91 14006873.5 14063903.74 14818904.48 12820705.78 18355078.31 11690168.68 9354937.411 19507289.63 11811191.1 17826911.23 15561259.72 14446392.72 16901149.66 14915525.34 14474076.12 14684396.87 14961523.41 10145423.17 9883900.671 11607259.93 15032610.42 17702388.21 14066744.16 15408155.33 17381921 19795561.03 16492002.32 16150804.72 14487857.39 16725949.06 10687131.4 14240326.38 13561348.61 14268794.29 12159091.86 17267117.57 14767208.09 12348200.79 12815657.91 23466418.49 24702935.84 29281988.97 25496057.21 23760487.52 20824801.82 11431004.85 11964096.82 14279013.61 11902146.86 16345632.72 14079026.83 14085203.69 14640867.34 13857482.48 15210680.15 13939625.05 13956361.2 14108767.02 17405681.99 13777556.64 10637542.57 14679189.99 13056792.14 15259905.12 11510097.28 11702022.94 14948802.97 17242155.72 11847358.94 11878019.65 13295020.24 14798015.3 21170814.74 14187747.15 13362080.54 17648582.8 13704449.82 12652812.52 12872335.47 14607446.43 14982556.36 15985591.11 13676251.21 13818573.82 25314212.72 28795793.3 25664712.55 13531926.59 - - - - - 386.7148 56.7 4 386.7607_56.2 13980216.96 9455043.921 9911197.004 11625630.68 21891219.78 20912661.85 19533297.64 20054732.53 22501729.25 21675109.6 21460530.97 21131861.7 18420424.46 21808916.7 20650663.23 22184871.9 20305036.32 19671767.05 22907864.14 20991490.68 19967365.57 25874087.08 20158951.48 21309798.96 23552287.36 23877214.55 21750909.31 18939459.46 23485354.77 20421630.01 20901307.75 21103583.62 20760321.07 22153791.12 20830846.84 19751654.18 20668172.27 21575526.38 28965532.35 22883446.45 22795476.82 22430623.36 24369072.09 23234191.91 20589851.28 23137562.75 12450047.84 12767676.84 11138353.57 10929844.51 11613397.61 11821344.46 17980340.07 19110403.68 22125049.6 20880449.47 22652173.72 22303897.17 21893339.2 21547493.89 22912819.64 23036428.56 25146862.17 29211350.53 21519009.75 19542853.69 20524171.63 20035938.07 20780451.28 21239580.62 21534835.18 21801960.62 15743565.27 16950784.27 21005819.08 23093095.46 22807978.39 20249879.53 20982092.94 22245356.3 21161530.59 21733301.31 21896302.99 22202107.94 23277367.69 21064398.43 22638386.02 21928808.6 20801256.69 22037348.39 20398610.38 20925524.16 20744432.4 20031908.13 10855398.81 9489600.158 10260718.77 9175697.769 9361678.34 11193383.11 15648211.88 15846039.43 22556911.37 22114000.91 21155805.14 21746854.81 25091174.27 23403209.51 24586735.39 17359952.94 22127649.78 19654413.25 24807323 19202692.91 20085104.75 22034183.01 21671758.84 21219931.2 23072305.66 22846187.72 19420794.55 16949426.21 22356113.68 21589060.54 20388017.48 20847163 21761445.38 20458427.64 23483651.26 22183840.18 23052446.25 21165711.9 22554702.07 21178220.7 22085536.76 21004301.7 21274944.41 19870188.17 25738220 21608534.3 20332274.81 22138267.45 8085247.281 11001022.8 10320671.39 9474221.428 11863282.63 11320443.41 16854757.38 15597405.44 23718174.73 21888938.25 19027732.05 20426026.84 21031154.11 21754339.36 22299438.76 20833099.92 20612567.68 21176200.99 22796212.12 24537303.87 21095297.22 20462348.35 21047580.56 20947278.38 22205596.71 15627054.73 15387538.89 23835191.82 23348746.38 22325767.75 17501467.73 21034078.8 24187104.03 26942046.24 22245396.68 19227644.2 30604602.14 22354288.05 21405014.4 22615645.16 21850098.55 21742828.04 23347271.79 22118949.7 21814712.82 12161238.64 12713383.42 9935761.107 18441659.13 - - - - - 386.7607 56.2 4 386.7766_26.4 9463302.511 0 0 0 2562957.93 4101600.817 0 5472319.704 2940591.325 4569571.295 3361875.162 0 0 3119410.341 1707264.552 3168780.185 1620384.018 0 0 2648083.384 0 2105722.74 3043085.849 1858700.321 3267207.016 2404747.896 0 0 212338.912 0 0 0 1881071.255 0 0 0 0 0 970458.5308 1885785.281 3377696.441 1418309.931 0 0 1644792.097 2444937.116 0 0 0 0 0 0 2485058.237 3348682.521 0 0 1696220.935 0 0 0 0 0 3615524.581 2027756.323 0 0 0 0 0 0 0 0 1421834.273 835394.91 0 0 0 0 0 0 0 0 3274598.321 0 0 0 0 0 0 0 0 0 2178910.072 2603796.955 0 0 0 0 0 0 1295324.703 1207693.578 0 0 0 0 0 0 0 0 0 2900805.461 0 0 0 0 0 0 0 0 0 1359767.558 0 0 0 0 0 0 0 0 0 0 0 0 2965808.292 0 0 0 0 0 4425249.688 4189100.903 0 0 0 0 0 0 1711169.365 0 0 0 0 0 0 2194888.473 0 0 0 0 0 0 0 0 0 2108737.131 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1401593.691 0 0 0 0 7069400.682 0 0 0 0 - - - - - 386.7766 26.4 4 386.8943_70 0 553260.3889 0 0 0 1664015.848 0 524282.4265 0 414485.9658 1348116.799 1821860.994 0 523951.7411 1118782.984 2184856.216 2303799.253 1239767.159 1244973.593 965320.8532 924706.1435 665269.4908 312868.9558 302181.8546 357330.9646 0 0 689861.2858 847779.9335 0 0 0 917092.6406 0 0 0 0 0 0 205811.5393 0 0 1074571.712 784703.2553 0 0 0 0 0 835598.7551 0 0 820220.1938 362303.5728 0 3177363.427 1432080.909 0 0 867360.715 0 0 589218.911 685603.6205 0 0 432562.9365 0 0 407760.233 0 1295536.431 506710.565 244369.6575 0 1043718.917 0 921873.9762 649525.5814 0 0 532958.565 0 0 1263740.33 1138222.929 0 339464.6011 695405.8411 0 0 1192031.455 0 0 0 0 309752.7789 383791.7814 0 0 374939.1183 381006.5151 1074296.727 0 1289866.526 0 0 0 0 0 1941365.828 1115536.736 0 1226600.44 471195.687 911962.619 0 657499.8226 499353.1743 663955.8709 352209.7272 503830.3562 504421.8546 649978.6892 3408757.77 1535501.738 0 568000.2473 0 3042668.59 0 1021643.805 620780.3641 511107.0756 0 562365.8401 622883.2388 799304.9582 673129.8468 0 482903.4489 0 0 0 0 413134.5191 0 0 236202.8819 307414.1323 979433.8522 0 0 0 0 0 0 0 1563593.267 832177.8431 0 0 0 0 0 0 969760.5103 217791.3078 0 0 2318693.121 642550.4255 492740.7293 1464827.224 0 0 1664535.876 684402.8225 0 1043538.269 0 0 494356.2296 0 593630.0012 0 0 0 0 948216.4043 0 - - - - - 386.8943 70 4 386.9381_63.5 0 193804.5926 68677.25986 112593.7705 0 0 0 0 0 95466.54078 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 534431.0581 1183928.717 0 0 1619251.614 636731.0097 622753.71 0 0 0 2172626.172 1285186.816 1029050.748 575103.1225 0 759591.3266 983009.7963 0 0 0 0 130968.1337 102662.0164 0 0 0 0 0 0 1747562.665 0 0 0 1364081.962 0 1901750.969 0 0 0 1177960.037 558418.8341 0 887778.9827 0 0 1480111.759 0 0 0 810413.6561 0 0 0 0 1090212.103 0 0 705079.2279 549321.9234 0 0 651458.5709 0 0 0 598932.1423 0 0 509208.3016 0 0 0 0 0 0 0 0 0 695611.6261 0 509884.6438 510617.2697 111377.5934 0 0 0 0 1156928.677 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2845903.369 0 1225989.379 0 0 0 636695.6489 0 0 0 550740.7122 445996.1636 0 535270.811 0 0 0 0 0 0 0 0 0 0 261257.2741 466925.7797 515683.3909 959148.6795 275388.8417 1927487.589 0 0 0 0 1541262.892 1999763.028 1524359.544 896480.3275 0 0 0 829734.3102 0 0 0 0 1295589.505 0 0 0 0 0 0 0 0 602788.1116 0 0 0 0 0 0 0 - - - - - 386.9381 63.5 4 386.9425_59 20047187.01 10634488.01 7360792.958 7436799.989 42139595.16 42292072.72 27010561.08 26787496.62 33524291.06 30098147 29311861.22 27998402.47 30879544.47 34237195.66 31206793.24 34498482.87 33615566.11 31368484.1 32372021.96 25900018.71 26100474.45 40862036.03 29371350.77 31565460.3 41977883.69 43438897.84 31322916.8 22586074.02 37922871.56 42585385.44 35772965.9 34047688.26 36532048.24 41689655.71 36956464.23 40721699.73 34607587.29 38883862.87 30670121.34 38632263.93 41010161.53 50462174.32 37397980.48 36261619 42444224.6 39309073.07 6706221.799 7166645.202 4309563.694 840686.8166 8241700.203 7576751.913 33999877.7 34476327.31 35497285.22 26320500.97 27874995.91 31302475.41 36254155.18 22574551.85 31999736.65 35828737.73 43694817.22 36338729.09 33918907.31 30086393.08 26023351.8 31154486.49 28678723.64 29812896.6 40426862.97 42505951.12 30681975.6 32801524.37 33129226.38 37197090.4 41432081.01 28176195.81 34069866.82 37513989.77 32596903.15 36491829.3 35658893.29 36567991.53 41225930.36 30534767.01 33928544.44 38382084.82 36064156.63 43469712.51 42269968 39781242.24 44354222.83 43701759.83 7519574.129 7373531.039 1154415.11 3884949.16 8406710.606 8927514.905 28997289.6 27727168.62 30309414.51 35224087.71 41528694.66 39323008.59 32615906.67 43585993.36 39548967.19 15433869.35 43079277.84 22401013.79 45142097.1 28348539.73 29922854.06 34352641.06 36788737.58 30741501.08 31972267.42 31741681.56 27535269.81 27580732.37 33119858.69 40784496.41 31503965.32 32863511.04 32885581.36 41014117.93 48854534.7 34431077.72 40508617.95 34475156.49 37810631.47 37141413.3 37671292.98 33633408.19 32160965.94 36985407.77 36584957.05 47924715.19 37756515.36 36992377.72 8564961.947 8085888.968 4169888.048 5409091.304 7017248.963 7210179.018 28030615.34 28613118.3 40274311.88 32186063.18 27858284.75 30089114.41 33734144.3 38212805.56 43744665.26 37645480.98 29423353.29 28081091.84 43808898.95 39113975.69 37064931.69 36159566.81 32477058.69 37526964.81 36256413.83 27052173.77 27609226.56 43198145.11 39374765.39 31760798.32 27582156.23 28264436.4 40950465.43 49394347.27 41270660.22 30742262.56 50885796.68 35285112.66 34735630.75 36059751.71 40627201.79 31243455.35 37782561.14 34320049.61 35096588.95 7218081.191 7296497.802 5825983.099 25232144.65 C18968 Carbophenothion M+2Na-H Unique NA 386.9425 59 4 386.9541_58.9 1088285.806 7578031.947 0 0 6855032.459 4750562.313 1137543.021 5045129.395 4144548.772 9854477.113 7367320.924 8642338.669 6923744.753 4690814.243 6222259.019 4915306.486 1469971.35 1654409.941 6282078.987 4004866.592 10471565.48 9230912.828 1552735.839 6567468.867 8965320.26 9850723.087 0 12539882.83 7021466.391 0 2566518.025 5743896.272 6542971.832 0 0 0 6335120.905 9564120.849 2103033.82 7193523.694 0 11894466.71 7498256.811 9680777.025 8857169.599 10488307.45 0 0 0 1712735.138 0 1865738.751 3137008.517 2807049.548 5039056.863 5134072.383 6144683.554 3906773.156 0 15386786.11 0 2602694.518 7627918.718 8632143.336 4899399.693 3551539.892 5634543.072 7609203.382 8453530.45 11159825.46 0 12657989.96 2699978.703 2521697.902 5938471.589 9164612.55 2142569.979 5040089.758 5771331.434 0 6205429.377 6383349.745 6232463.025 10287000.06 3714041.085 14528401.57 6753164.066 3630928.925 6334050.039 6571286.839 3191670.751 5687739.082 5584828.744 7079899.578 0 1353371.066 0 1059097.554 1126235.495 0 3207248.231 2403035.601 8517231.73 0 0 0 4376865.469 5053604.817 6686639.43 18808730.14 9357898.88 6362673.369 11443733.2 6851511.688 3209418.504 4738865.865 3689405.167 6849212.688 6451412.746 5695636.346 2282229.143 2102519.738 4450449.712 0 9086981.915 8582828.473 4489441.531 3356575.038 0 10671736.76 6248733.263 0 10288018.62 4502410.606 12130236.02 0 6358749.04 5012551.991 8581638.057 0 5982681.558 6816489.101 0 1097225.524 0 0 0 0 4511037.122 4094981.965 6589087.554 2508576.593 2707838.555 4325889.537 9750176.051 6835878.442 0 0 0 7306462.019 13999761.12 13295363.25 0 0 0 8369215.473 2626076.098 2348414.984 2043034.41 8500373.609 9436040.638 4917304.922 0 10130852.09 4174867.059 0 10795395.46 4646760.513 8395794.323 7248679.214 5631347.248 8783823.647 0 7319834.834 8575196.918 4887689.199 4037665.186 494342.9204 0 504988.3864 0 - - - - - 386.9541 58.9 4 386.9707_75.9 4009422.628 0 0 0 743208.7225 619875.0739 0 0 0 0 0 538498.4881 0 0 0 0 0 0 423292.4805 0 519644.768 0 0 487838.1352 686542.432 831570.2996 0 486564.9511 0 0 0 0 557186.5402 0 0 0 0 0 0 602434.9819 0 729732.5909 926038.1701 899882.8067 767357.2421 918031.9649 0 0 820860.5261 0 0 0 308474.5192 452700.9136 186438.8576 0 0 0 0 0 0 0 677675.0759 349530.6922 1045325.876 478315.9649 371051.019 0 0 447713.9651 0 1481854.199 481437.2639 309989.6168 0 1649808.54 0 0 543521.9347 0 1018270.987 1236113.628 435505.0515 1094536.839 470069.081 0 0 1628655.269 1210559.643 1058631.997 0 0 1696784.486 1090785.734 0 0 0 0 0 0 535605.1145 449120.5829 0 0 0 0 0 1302246.915 886471.1383 0 732312.8791 554022.7606 1305140.906 564245.145 185964.0695 618612.56 413307.3311 0 526259.7743 715119.0813 321884.1615 471325.0929 0 0 0 904353.1742 735705.4547 1347110.426 0 0 2369922.063 0 1065591.947 566078.0911 2151931.773 0 749809.106 1072095.02 0 0 1068668.81 949771.7985 0 0 0 0 0 1865973.334 545972.4791 502787.4744 948343.4965 392721.6243 498014.347 361159.069 682996.9593 793880.0918 0 0 0 565075.6879 1054702.946 1179992.241 0 0 0 543284.0658 459115.8647 556128.5753 474989.5695 928070.7319 463371.0827 822863.4029 0 524762.3659 1004939.264 0 0 290455.7195 2977964.817 632654.9382 0 484225.158 0 0 1311712.41 994869.1555 0 276543.4925 0 84717.89828 0 - - - - - 386.9707 75.9 4 386.9895_69.7 1021133.555 3839106.913 1455882.036 1176315.08 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1435129.862 1254679.143 846001.5583 1260856.39 930592.9136 885292.3142 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2073965.117 754206.4538 1254014.101 1259116.107 1213217.688 966180.8348 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 746397.8988 813323.9522 1373408.308 966011.2332 1048830.558 877005.3041 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1241782.68 857749.9424 1823995.777 0 C08082;C11125 Tioconazole;Sulfentrazone;F6285 M+H;M+H Multiple InChIKey=QXHHHPZILQDDPS-UHFFFAOYSA-N;InChIKey=OORLZFUTLGXMEF-UHFFFAOYSA-N 386.9895 69.7 3;3 387.0731_76.2 217174.1456 0 0 0 2525163.836 2724388.72 360214.7218 492961.9634 0 1257744.234 739248.1794 1101424.168 389132.5192 1157453.36 217693.1084 1041303.991 328731.4382 247079.4616 626219.6903 316421.137 1153563.087 2035839.676 1219205.004 444490.1526 2840640.048 3289460.825 1022918.503 776370.6294 802653.5164 477552.5495 873344.266 901689.9442 845484.5569 692217.3209 795524.5946 0 343056.6438 924895.9433 645538.3947 725995.9551 1003074.421 1931612.933 1626484.586 1565424.319 2929137.522 2932629.122 0 31236.6561 0 145473.5579 661424.0197 920433.2745 649562.158 718754.1728 918523.4023 345072.8467 812073.1935 942183.3981 348578.8544 379876.0511 0 651846.5533 1454319.671 1355149.134 767230.4147 736756.1232 0 478439.05 0 456039.5568 438134.9955 1239855.799 782612.0101 688235.4352 948432.9678 2352881.844 789792.0052 702618.9557 742868.1063 1078913.447 938146.3257 1089184.402 1073505.411 911689.8248 1073777.316 0 606030.5372 448832.7634 1364775.949 2812272.115 1283426.637 1184349.241 3429957.584 3286526.315 612630.1194 2656663.287 0 0 0 1257742.159 190428.6235 0 551638.465 445847.2618 282417.8888 823997.0997 217131.9688 1199015.919 1340100.142 0 706181.9289 671137.8361 2421556.06 1509985.569 180027.7508 619544.0331 445029.2378 1443506.263 1481602.81 645916.7897 285810.5062 410591.1304 729922.3658 678303.7828 444827.0549 1723346.509 535653.3464 1571216.568 2228562.651 618850.7542 2365859.465 1361070.843 653919.6271 460497.0724 2949347.413 1011024.143 0 2115639.855 2213633.783 2172004.386 2466493.597 2189984.582 0 0 0 0 0 387507.9748 274242.0115 0 1067475.124 2501599.884 413233.3854 306858.44 1273866.851 1504203.115 899750.1285 384927.4548 707412.0711 412987.8591 1976829.287 2429835.058 1327435.593 1001912.845 508598.5133 1227443.893 916734.5669 234612.9754 219820.6736 1829477.99 1398829.783 888785.0455 543140.2848 1396941.84 2077045.687 3794100.242 1845737.877 412649.637 4173837.522 1546618.45 1507393.198 988394.2296 1168289.353 1125471.261 1504003.35 1117341.611 1152481.505 0 0 0 468828.5269 C18889 Pyrazosulfuron M+H Unique NA 387.0731 76.2 3 387.1798_26.6 0 12453128.83 0 0 4804573.002 4866358.341 0 4111447.763 0 0 0 3436176.835 0 4021984.356 0 0 2400644.973 0 2965053.219 4053540.051 0 0 0 5289288.073 4658974.749 4655333.095 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2477612.952 0 4930817.27 4533762.238 0 0 11311330.38 5795701.72 0 0 8606341.711 8720066.743 0 1190751.648 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7257065.136 7208612.991 0 0 0 0 0 0 0 810739.9506 0 0 0 0 1168790.732 0 0 0 0 0 7704575.577 7129329.977 0 0 6749536.608 4734211.737 0 0 9461384.347 8731945.439 0 0 0 0 0 2913721.401 0 0 0 0 0 0 0 0 0 2647474.609 0 0 8782898.575 9437059.559 0 0 0 1991450.773 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9072610.467 8706093.591 0 0 5161181.774 6846690.008 0 0 5795008.176 5914561.471 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4829101.574 4328611.129 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5106103.022 5141235.939 0 0 9364678.279 0 C10547;C10561 Burseran;()-Burseran;()-Eudesmin;Pinoresinol dimethyl ether M+H;M+H Multiple NA;NA 387.1798 26.6 2;2 387.1929_26.8 2335100.113 625544.9627 0 0 0 0 6794325.087 12308486.94 9198575.281 11299422.82 14119712.16 12737627.55 14416354.88 10329188.5 9344969.572 15748515.7 10455496.2 12300032.11 18893311.54 9154824.843 14858451.75 6595788.694 14728754.64 13935077.92 0 0 13177116.02 14488511.79 13987760.65 3917760.576 16724544.36 20632444.25 17043263.09 18941024 18974670.24 4594043.019 8691157.329 10279151.49 13822317.14 11547917.05 4527509.817 3393991.637 0 760765.8877 0 0 0 0 0 7554643.925 7232938.051 0 4565847.093 4871704.075 16457988.33 9343316.521 6960741.058 6078808.707 5672173.63 6619839.145 6859892.298 5919892.564 6131732.97 7341019.899 6058912.096 8005315.332 8602833.427 9970127.579 8578952.878 7422614.103 12788472.75 6731741.127 5269736.914 5035839.873 6611732.368 13995667.28 6090936.677 10495894.89 7752604.325 7291272.704 10061408.49 8708191.148 54008566.8 29831592.63 5966307.392 7819824.683 6749096.65 8260074.596 7763321.031 9626823.276 6960713.926 6805424.553 5296139.72 4785819.382 0 0 8291429.586 9787065.202 2651076.353 0 535093.8044 435369.208 8584409.524 8102726.82 19829599.21 13043113.64 23356864.6 6067378.351 5078402.711 0 4917211.603 5152487.75 4501976.696 11217661.09 7852391.816 8771926.173 5482861.989 3528534.867 7391026.406 9309194.219 146410.9913 0 13149032.79 9504982.918 10372061.7 7611051.071 16869046.24 6892880.68 35057927.23 6533568.069 11550466.46 33167508.68 7384582.304 4897875.271 7527588.245 9534245.594 14930080.43 4495276.141 12402505.93 8407091.196 0 0 4623216.613 0 8638226.719 7850475.802 4915970.584 11535358.02 2307985.547 2391840.226 10449373.16 6471790.315 7885142.302 46006851.38 5670727.349 7441733.8 3996534.496 15110797.97 11942249.3 6272858.447 7843489.926 6182415.532 6159069.655 8192080.882 5281699.294 13526986.69 5771809.824 2322049.758 2063730.697 5999418.228 8180893.208 7249118.831 9646144.327 4759251.895 11428139.03 16751600.94 5001771.155 5545794.998 10500828.12 12414499.32 6294605.912 6117541.163 6722580.223 11365098.75 19972608.63 1653085.104 1783352.343 12967368.51 3897028.677 8747205.982 23047604.88 C02010;C02134;C06534;C08515;C09293;C09303;C09325;C09444;C09496;C12257;C15172;C15380;C18772 Blasticidin S;Allocryptopine;Heroin;Diamorphine;Diacetylmorphine;Albomaculine;Angustibalin;Helenalin 6-acetate;Arteglasin A;Aknadicine;Fumaricine;Linifolin A;Homochelidonine;(-)-Homochelidonine;6alpha-Fluoro-11beta17-dihydroxypregn-4-ene-320-dione;6alpha-Fluoro-11beta17-dihydroxyprogesterone;9-Fluoro-11beta16alpha-dihydroxypregn-4-ene-320-dione;Alloxydim M+H-2H2O;M+NH4;M+NH4;M+ACN+H;M+2ACN+H;M+2ACN+H;M+ACN+H;M+NH4;M+2ACN+H;M+NH4;M+Na;M+Na;M+ACN+Na Multiple InChIKey=CXNPLSGKWMLZPZ-RVGWYLLONA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 387.1929 26.8 4;4;4;4;4;4;4;4;4;4;4;4;4 387.199_26.5 0 2082844.379 175180.9772 222842.7049 0 2470681.736 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2256653.497 2154282.995 13164369.68 0 0 6533072.799 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 432381.6369 2130875.925 2743473.363 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9142655.319 0 0 0 0 0 5919239.305 2120109.613 2199501.688 0 0 0 0 0 0 0 0 0 0 14307260.61 0 0 0 3440541.963 0 0 5350630.934 0 0 0 0 0 0 0 0 1553742.325 0 0 7741665.069 7735105.485 0 0 0 0 0 0 0 0 0 0 0 10808587.64 0 0 0 0 0 0 0 0 0 763509.9235 764702.7152 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2070513.096 796732.4807 0 0 C01682;C08186;C11773;C15256;C17614;C18480 Nopaline;D-Nopaline;N2-(D-13-Dicarboxypropyl)-L-arginine;N-(1S)-4-Carbamimidamido-1-carboxybutyl-D-glutamic acid;Fludrocortisone acetate;Epanolol;6alpha-Fluoro-17-hydroxycorticosterone 21-acetate;6alpha-Fluoro-11beta1721-trihydroxypregn-4-ene-320-dione 21-acetate;1-Octen-3-ol-3-o-beta-D-xylopyranosyl(1-6)-beta-D-glucopyranoside;Pefurazoate M+2ACN+H;M+H-2H2O;M+NH4;M+H-2H2O;M+H-2H2O;M+ACN+H Multiple NA;NA;NA;NA;NA;NA 387.199 26.5 4;4;4;4;4;4 387.2361_11.5 0 99000.50335 69692.36599 29250.88283 0 0 0 1021236.632 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 67360.63167 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 923767.3797 0 0 0 100065.0653 0 0 0 0 0 0 0 0 0 0 0 0 1653261.351 0 0 346038.9684 78906.11669 82389.78343 0 0 227915.9958 197945.6128 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209124.8772 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401331.1433 0 0 193338.8122 0 0 0 43279.43298 0 0 0 41320.17684 3530063.848 0 0 0 0 1512309.829 0 0 0 0 0 0 0 0 0 0 0 37917.95955 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C11990 Oleandolide M+H Unique NA 387.2361 11.5 3 387.2764_29.1 0 0 0 0 2407116.43 1843841.097 3587523.066 5294810.343 4475406.53 4408817.976 10130746.18 7017826.441 7251752.866 6341538.916 4784487.12 4780041.703 4394758.776 5074394.518 7702319.136 5119697.653 4994577.604 5148444.06 3610881.529 12425738.21 2547307.602 2299608.187 7846678.145 10330668.41 4534508.721 0 6948544.432 8410823.504 2007727.867 6022455.621 0 7377840.646 6637428.777 4285071.325 5195159.605 8799376.968 6753999.442 7200319.158 4038659.686 5740026.991 2007672.8 2668413.449 0 0 0 0 0 0 1741015.487 2389046.526 6489752.74 3740314.752 1090940.028 7388554.438 0 4087345.053 5779781.974 6943933.546 8653764.15 5914384.468 5357689.127 8632707.122 6705295.279 4996327.112 7406371.076 7305244.705 10114570.37 8580923.598 1242175.905 1502632.349 7720947.041 8575264.146 8774398.13 4029187.97 6934867.573 5320989.565 4922293.981 7104682.084 0 5655751.221 6421083.036 3080430.818 5787543.484 6526642.8 5560641.991 4313190.432 4041118.845 5575877.674 2372962.815 1402118.795 0 0 0 0 0 0 1957927.043 2002300.589 5222567.181 6497312.133 3305973.47 5151373.368 6572817.089 10554680.54 11677382.85 6348536.476 5321826.887 4507075.239 6049054.858 8647352.234 9158914.58 7014135.227 7492346.184 8926200.462 4616154.311 5663018.839 1243609.021 1529840.254 4914426.157 5457595.191 5057637.749 2783719.568 5958478.354 5260881.713 6988728.422 4276502.256 5297816.413 5216478.026 9225505.675 10247079.2 4972887.062 4889500.025 4184908.09 6045828.798 6704330.408 7839277.971 1862498.759 1789019.608 0 0 0 0 0 0 1631281.41 1974577.832 7255283.827 5042567.835 3054162.253 4486048.29 6318361.093 3882216.242 0 0 8642751.818 5023189.328 7675476.427 7014623.484 0 4969542.935 0 7744569.369 7504595.496 1893650.172 1736272.354 7339051.218 5825636.4 6390987.325 6713344.309 7281537.801 9829876.277 8325531.302 8199238.262 10725213.04 5678132.567 4117721.969 5231924.173 6232736.18 8138446.181 4686223.11 4072140.527 1906681.178 1766027.293 0 0 0 0 C03240 6-Deoxyerythronolide B M+H Unique NA 387.2764 29.1 3 387.3457_26.5 23307155.06 11742974.82 6252944.814 7962149.607 9210773.228 9231893.494 19530819.42 22750807.55 21047199.3 21572883.49 17444347.4 19425508.21 15528865.6 16314607.05 24466357.15 19565046.96 21307987.3 21519094.16 17802662.69 23632945.13 19672765.24 17969980.81 24158237.96 19462862.07 8744220.164 8861459.744 20764775.48 16953635.99 19562159.68 10775840.6 20826260.18 22555174.54 24586363.43 21264615.01 19082177.19 8521075.237 20458091.76 8646378.88 23335513.76 20209133.62 20005072.99 12472748.03 16906011.36 12402191.11 7930905.141 8521669.676 5782689.123 6578349.276 10280670.15 8910392.086 18576235.23 6713695.987 6849144.487 8698332.933 5084161.795 18796202.89 19157475.88 18882163.76 18374697.06 16317567.15 19293458.65 15470671.69 15275591.09 21129167.42 16590816.22 21316046.29 18733462.32 19728352.88 20208513.99 22437834.02 18169992.8 20995494.22 9619332.167 7931739.663 21539123.68 23820311.6 21208171.36 16874038.96 18442444.66 14954770.2 21610398.75 19832996.08 17544648.89 18569988.43 19731309.9 20476785.05 21252598.12 20215035.49 16068926.65 21878027 23393046.55 19692041.2 9061594.091 8323269.794 2431247.21 7162166.24 12386669.26 13817761.15 5451227.348 7028689.988 8422241.994 9074810.939 18346324.68 18133919.51 22080750.47 20308269.75 18167351.43 17932411.05 16271687.69 22559463.97 14313240.83 16625854.42 16456222.07 16644912.21 17038170.3 16171164.99 20838324.52 18327744.03 17185910.91 21538964.52 9739706.609 9658014.399 19151081.09 20888613.54 19466642.06 16975139.09 17985298.26 18647584.46 18706507.11 20910596.55 21143234.74 19514316.31 17469771.62 17819059.46 20403720.81 17472149.22 19462053.54 20978875.25 19432177.27 16583979.5 8317518.051 7112513.826 4616296.186 22147262.62 14289267.5 10851036.85 20740748.05 11844027.37 10850155.51 11094268.99 16621957.52 18800308.56 18685127.05 17609103.9 19321412.74 18521765.3 11865213.62 12504369.74 16291626.08 17197802.6 16272441.05 15716470.57 23563558.95 26052641.77 31714022.66 15339258.99 18014138.14 10812155.09 10486159.62 17852776.42 15600069.45 13133280.63 16847637.11 16219829.82 14723777.77 18694440.34 16397852.99 14638735.34 13717916.64 17814532.44 16802691.31 17416641.57 18013270.41 20542766.53 16593884.79 9720410.42 10355021.03 10634080.72 21009658.99 11123500.38 17630574.26 - - - - - 387.3457 26.5 4 387.8819_72 1599810.922 2093414.066 1742523.443 1886476.841 539505.1318 345344.6926 0 0 0 0 0 0 0 0 0 0 0 0 779581.0225 0 0 0 0 0 533128.0319 375054.6711 0 0 0 0 0 0 0 0 0 0 0 120924.25 0 0 0 0 0 0 230160.9824 276982.5136 2002728.384 2223375.045 2581063.258 1540001.296 628809.6691 641205.2847 0 0 0 0 0 0 0 0 0 0 2464544.498 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329258.5566 636878.8178 769037.1981 1585650.409 1283611.979 1045635.502 950932.1982 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 876689.5072 0 0 0 1884700.163 0 0 0 0 0 0 0 0 0 0 0 418377.54 126408.6985 830364.1212 1088268.847 1494922.441 1115321.781 1214649.151 1281025.025 0 0 0 0 234037.2462 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2487898.858 0 0 0 972696.7205 0 0 0 0 0 0 358248.6132 245153.444 1105188.817 1127992.809 1476214.955 1677255.354 - - - - - 387.8819 72 4 388.0571_69.5 5311171.434 5283402.401 5643482.583 6051925.917 2510785.131 0 0 0 0 0 0 1066107.461 0 0 0 0 0 0 0 0 0 0 0 0 2098749.734 2664305.136 0 0 0 0 0 0 0 13601403.28 0 0 2008656.141 0 0 0 0 0 0 0 2584346.917 854692.453 4536957.787 3570707.213 5819871.158 1963154.538 5125588.787 6114056.711 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3083257.467 3659940.498 3998122.466 1820222.583 2489333.171 2979103.01 2906809.565 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7239594.459 0 0 4435638.514 0 0 0 0 0 0 0 0 0 0 0 5419272.451 2550000.183 4524488.571 0 2923355.046 1567382.955 3869546.783 1916582.62 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2357034.887 944283.3018 0 2544084.575 1565981.011 1752220.753 13387596.11 C01969;C18573 Xanthommatin;Cyazofamid M+H-2H2O;M+ACN+Na Multiple NA;NA 388.0571 69.5 4;4 388.1172_80.2 5361345.735 773122.91 661817.0039 557576.633 1549971.194 2446517.488 0 0 0 0 816582.4807 0 0 0 268924.5821 0 374505.7716 0 0 238827.7223 0 980104.8495 0 0 2737980.041 2025371.847 0 0 0 0 212042.2047 0 870741.092 1553472.364 0 0 536392.4186 0 0 0 0 0 0 0 820183.1504 2195340.949 1410491.866 1221256.659 1019051.905 667512.5088 1479659.078 3126908.615 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2793833.158 3465782.146 1344284.869 1216363.667 1090415.086 1436147.165 954958.826 1092527.87 134292.2392 0 0 0 761892.0493 0 0 0 0 0 861120.4932 0 0 0 0 0 0 0 482627.9667 373943.6237 0 0 0 0 528002.7357 5298949.557 0 0 1024435.043 0 0 427441.5307 1564853.94 0 2978570.717 0 0 385562.865 0 0 2290039.733 1834251.394 2681033.622 2333702.483 1252375.735 795066.1311 1783516.162 1101180.141 0 0 0 0 0 0 0 142520.8689 0 0 278044.8818 0 0 0 0 0 0 0 0 0 0 0 623077.8732 0 0 0 793891.6132 0 287485.5585 0 0 0 0 0 0 0 0 2218541.686 2257002.272 1712560.046 2149272.14 669882.9545 6198039.55 C13416 Sodium equilin sulfate M+NH4 Unique NA 388.1172 80.2 4 388.1321_57.1 6987295.406 0 4018154.346 3121211.906 18950741.93 19694119.36 9412242.857 10653472.24 207968943.6 32519381.43 26008077.77 19186999.74 23991001.58 22629330.99 9331107.121 28934795.43 13273535.42 8584586.031 16640553.61 20427399.74 24645641.96 23329076.81 11466064 16637221.83 19474551.03 22659343.98 44674678.79 25736428.96 14498143.13 12406958.31 16937834.78 14450170.84 18548714.98 14198279.65 14909811.57 16246617.75 18928264.27 15684989.72 21108470.68 17199447.08 13093759 46607843.81 21118490.55 18234593.27 18476946.8 18901340.31 4020898.292 3498611.148 0 0 0 0 18776460.4 12720258.21 26216458 32108989.22 41417441.64 13393634.82 13579443.31 34738541.97 17327725.28 29538196.32 39255294.22 14158094.82 16058666.67 10451198.97 15439456.39 30729266.3 109042927.9 20895537.59 16965696.04 13188955.85 7383017.741 10060826.38 21906933.81 46210840.28 8312239.319 22082541.92 18360242.94 12046296.29 29883261.41 24883128.4 31155644.48 44360948.26 16744493.24 48361196.89 30216133.64 30279801.55 23322264.36 43396645.54 25252646.22 28118525.24 29667795.39 31083705.78 0 0 0 8504501.368 11958927.76 12292355.29 14450555.96 14541603.94 17199855.67 22099556.68 15535076.79 15902155.36 19734605.04 16001254.93 18774969.15 223408561 22666532.54 17394443.93 18416412.5 18744126.97 17193228.27 17952523.31 15515770.76 21197528.74 20154118.06 19330335.46 15099266.1 15097480.74 19658389.13 15164357.23 19606949.74 21904325.55 16900232.46 16637788.35 18732610.69 19623311.61 22373574.16 17793884.87 18831496.31 17188422.21 21373809.16 17599320.45 19511011.62 20157778.5 21804509.91 16785319.37 17950967.58 17695014.51 11658150.35 11815540.27 8540441.564 0 0 0 2468117.044 3826774.873 19361897.72 6827930.642 8486297.837 13684573.66 30507613.35 18857352.53 12408647.34 13211722.68 17148885.38 18896196.41 22903924.66 47629123.85 45867658.77 14278023.7 16025974.39 29658789.87 60165458.2 2752608.334 3081199.884 29543890.16 26135410.54 42772775 5162449.216 33827995.23 40142931.61 41281180.27 45756473.88 25707303.03 0 33886884.76 87122789.55 21537427.89 20004247.25 86902866.78 50942990.4 16975357.49 17759607.14 0 0 0 25161435.94 C18583 Dimethomorph M+H Unique NA 388.1321 57.1 3 388.2205_42.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1478954.535 0 0 0 0 0 0 2127725.236 0 0 0 0 0 0 0 0 695644.18 0 0 0 0 0 0 0 0 0 0 1323376.315 1283669.094 0 3263459.061 1441949.998 0 0 0 0 0 789374.5211 1778984.22 1118002.54 3714339.698 0 1567019.134 976989.8258 0 0 0 0 958256.9001 2409876.236 792902.6475 2069013.491 1591552.084 0 587655.8692 493395.3333 0 483347.637 0 991198.1895 654466.1955 1464144.804 227793.0789 1741887.758 1173454.906 0 0 0 0 0 0 0 0 0 0 1326175.375 1446603.114 1386598.345 417059.7071 2281934.282 5476407.74 5284438.162 0 1086926.648 910627.7812 1166221.738 578959.6815 1148081.821 0 1597524.473 787753.1654 327533.3238 1740723.75 0 0 1063232.415 881234.5576 798744.1079 175321.7719 942451.1348 1620094.586 1001506.924 602970.7065 675114.4958 923319.9078 2349063.37 3127566.523 0 872632.3436 189118.7146 835919.8883 1560514.532 290845.9884 0 0 0 0 0 0 0 0 0 0 941703.8057 1035082.95 734729.7634 0 1229043.337 824126.1508 0 0 1470932.593 1325407.875 1601731.055 921608.3755 0 0 0 1243870.335 1599272.299 0 0 1149696.339 893900.4114 1429678.926 967513.9182 0 1736313.625 750743.7562 379038.3298 2972183.485 0 0 0 396037.4483 464003.7772 0 602755.3862 0 0 0 0 0 0 C01564;C03325;C06092;C08660;C08672;C08680;C08685;C09039;C10613;C10710;C10814;C10842;C10854;C17557;C20059 Cetraxate;(6S)-Hydroxyhyoscyamine;(6S)-6-Hydroxyhyoscyamine;Veatchine;Atisine;Cuauchichicine;Veatchine15-deoxy-1617-dihydro-15-oxo- (16-beta20S)-;Denudatine;Garryine;Aspidodasycarpine;Porritoxin;Lunacridine;Paravallarine;Anisodamine;6-Hydroxyhyoscyamine;Convolamine;Lonicerin;Samandenone M+2ACN+H;M+2ACN+H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+NH4;M+2ACN+H;M+2ACN+H;M+2Na-H;M+2ACN+H;M+2ACN+H;M+NH4;M+2Na-H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 388.2205 42.8 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 388.2539_30.9 1884014.54 73074904.02 9990323.383 9505957.588 18730026.76 16859886.46 3711022.761 1541535.624 4005291.017 2378976.035 1487745.566 2355726.866 2428566.218 996188.9285 1929645.202 2679072.153 705830.8893 7145320.024 5396560.262 1839367.352 2650614.335 2522294.985 1002137.778 47886573.85 17217362.06 18287017.8 2364897.469 3759582.437 0 40159242.42 2771361.389 31861678.05 843279.4856 3839103.703 6158567.376 127961976.8 1867929.291 3872448.401 1408781.559 1508004.741 2068784.712 8556494.886 14419120.42 5406575.024 16707191.43 17232984.12 9084266.201 8507123.65 60549378.57 47629529.6 9772239.105 10576072.02 11634503.12 11376934.87 6117661.872 15769386.82 6654858.731 5005167.41 3253781.452 4540403.36 4535334.692 8395604.689 8414529.787 5169051.559 5653496.792 4916550.15 22196057.5 4927780.247 5223620.712 5156069.964 9152851.058 5218273.568 11185737.96 11611292.06 7885105.181 4972395.8 4657739.07 5121176.252 4630186.98 4425522.251 57029403.53 5223415.835 12216029.49 23733690.84 4892502.099 152764293.8 4879921.905 5792360.966 4767550.989 4609276.8 4694677.892 6339883.856 13606882.85 13798056.27 9503587.173 8939641.287 46336973.59 93521398.05 14217305.63 13374534.95 19723177.72 20073682.05 7729572.682 0 1619781.9 616050.0988 2537257.147 4666138.595 4734293.828 2505980.817 1936237.655 954652.2792 1380073.595 2829406.597 0 1454471.98 5918840.538 4800927.272 4320116.656 2043980.973 20202496.42 20459537.68 0 0 814612.02 4409622.571 1876567.598 7164315.228 4167195.956 0 19880622.3 47250750.86 10540905.92 53991109.06 26188496.23 7100064.869 3500881.43 3329910.023 14267883.95 2299268.945 26825230.46 26126877.05 11438947.25 10223128.35 99277576.2 34887719.25 8383859.838 5699819.633 5645972.477 5749143.767 0 0 0 1869009.829 0 0 33068342.29 30328367.81 45915671.34 100052294.4 1946711.205 4401070.212 82189135.7 26503718.35 32541534.01 2074706.75 4748312.279 6091122.62 5731735.031 675667.4138 1393801.566 14726835.96 741908.7792 71970399.76 2892103.011 33297178.57 0 2814325.022 0 0 0 0 1083802.368 2350287.92 1020612.907 7335804.929 7955233.66 5268570.961 4818699.773 46498651.76 0 C17708 Fortimicin A;Astromicin M+H-H2O Unique NA 388.2539 30.9 4 388.2707_19 0 8868679.184 3858174.837 4461354.205 0 0 0 0 0 0 0 0 0 810765.7488 0 0 355110.1648 0 0 0 0 0 457122.1332 0 0 510598.3718 0 0 464498.7668 0 1360073.425 0 0 0 0 0 1319972.823 0 0 861707.5028 0 0 0 1485705.149 0 0 2559938.041 3332556.836 5966711.495 9681038.423 4094870.833 2986950.316 776200.5779 769252.0446 2745615.403 1011957.075 376742.7723 2376965.133 1838936.821 0 2637729.535 1649953.137 1655401.58 1692524.728 1026260.634 127592.7146 1506794.282 134600.6483 1105953.883 1657726.944 0 141436.8983 802248.8262 499125.8551 137542.3604 915616.2819 0 158314.7808 0 1033521.624 0 0 1558292.679 0 0 0 0 0 0 0 0 970699.3668 486678.9753 475292.3633 3838352.716 3804237.569 9165812.384 8170761.755 4561804.621 3812643.308 990490.943 350109.2413 776504.6081 0 813737.3889 691956.6465 1091987.816 0 3672789.388 0 0 231612.6617 0 0 0 0 0 0 0 0 887575.9365 968884.7718 221170.9985 0 0 253021.6186 205919.0755 0 0 0 0 1230438.409 0 1752960.21 0 224889.0737 0 214962.1419 0 537124.7242 826608.551 834135.5969 5108898.828 3971607.887 7970122.652 8543647.073 4235366.569 3602112.384 733000.2302 0 919423.2097 471942.1418 270917.966 351533.0521 284708.3396 450822.7923 0 0 0 0 0 0 0 0 0 0 0 488685.8226 285175.5253 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 512843.5217 3170203.565 2952062.143 6763454.134 0 C05961;C05963;C11313;C13871 6-Keto-prostaglandin F1alpha;6-Keto-prostaglandin F1a;6-Keto-PGF1alpha;6-Keto-PGF1a;Thromboxane B2;TXB2;Oligomycin C;12-Di-(9Z12Z15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol M+NH4;M+NH4;M+2H;M+2H Multiple InChIKey=KFGOFTHODYBSGM-ZUNNJUQCSA-N;InChIKey=XNRNNGPBEPRNAR-JQBLCGNGSA-N;NA;NA 388.2707 19 4;4;4;4 388.3501_26.4 4494462.039 0 0 0 1475814.48 1311445.154 3918196.497 4887980.287 4115596.094 5030417.375 3375601.336 3580105.102 2772396.576 3327287.021 4497045.406 4014206.85 4616508.032 4980605.224 3558478.182 4602947.447 3917324.214 4104171.636 6221034.112 3770333.937 1350540.644 1340726.469 3760825.443 3084851.172 3631232.045 5750816.535 4746715.339 4683564.949 5751017.411 4508252.249 4126797.114 6744591.178 4493888.888 974420.1859 6463595.872 3704657.678 4098912.47 1310527.02 3548194.933 2394860.343 647858.9643 1078726.681 0 0 0 1526981.578 0 0 1546452.259 1562265.344 0 4002936.419 4486162.865 4360466.543 3853761.505 3356766.909 3716744.989 3979711.651 2794560.288 4237769.228 3762161.398 5333619.246 3535419.591 4475037.205 3995868.079 4093483.637 3281249.601 4059536.229 1723464.962 2053313.854 4864541.88 3710075.018 4087518.175 3007012.733 3520125.78 4080406.046 4619139.112 4215013.359 3951177.879 4241626.589 4368251.793 3360174.36 4084113.436 3371151.601 2932328.203 4760023.452 4913658.705 5404691.327 2043415.853 1901185.274 0 0 2612783.818 3093728.411 0 0 1644939.596 1456524.45 4144078.557 3872483.697 4626862.142 5449887.97 2672053.627 3710274.014 3261413.409 4176066.989 2581518.49 3490304.274 3826164.661 3400995.534 3700459.045 3616395.618 3901825.628 3026691.465 4824817.521 3860887.374 1988469.39 1999682.518 3846232.234 4486718.307 3709275.931 4546539.097 3119461.631 4392605.267 3461022.692 3414992.319 4402293.206 4016469.2 4107174.834 3962073.505 3883447.41 2800499.432 4159073.003 3955894.679 4338705.869 3139119.421 1258761.091 1086143.077 0 0 2429776.221 2864840.974 0 5211235.36 2555725.962 2634111.667 3466915.399 4094411.347 3775592.713 3649966.21 4093540.886 3829707.886 6292639.631 2057087.192 3141065.961 3821250 3367253.472 3324229.035 3674917.961 2740123.423 3186834.524 3378498.908 3852283.139 2598246.578 2386489.78 3755445.771 3532157.331 4718877.952 3495083.762 3162696.487 2915105.935 3603878.873 3248409.81 3369570.015 3195243.064 3057997.084 3363442.736 3502425.197 3869417.514 4187840.148 3403891.317 2084327.111 2314186.697 0 0 6880730.17 3545030.441 - - - - - 388.3501 26.4 4 388.6871_105.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134654.6755 0 0 112508.7691 0 0 0 0 159663.0748 0 0 0 156609.2651 0 137661.5119 288363.0971 86634.99355 0 0 175676.1633 100840.2278 0 0 109015.3554 0 0 0 0 0 0 101348.3059 0 128602.6571 0 0 0 0 0 0 0 0 0 150053.814 143278.6551 0 84971.24198 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177400.7305 223652.9999 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148709.3979 0 0 0 0 129006.4219 0 0 0 0 0 0 0 0 0 0 0 0 0 154195.104 213660.4358 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 388.6871 105.6 4 388.7117_56.8 18881142.12 58226245.21 46039262.13 47517321.06 32310805.45 33889284.07 25758726.99 32679556.48 27641701.38 32659532.86 32575809.15 31314952.14 28623448.27 28600304.85 33293086.69 37091612.3 32974887.06 30527146.08 35248388.68 25274522.69 29810801.6 36581013.5 25703351.76 33685167.14 35501397.17 33755151.03 26805975.1 29222986.9 34220873.63 32910400.08 31380195.43 31880853.97 28686509.19 31693158.66 34029608.16 25553972.69 23527411.05 33756248.76 30855786.16 31625633.57 32752885.21 37277517.01 37771540.58 32454768.54 33111875.55 38442320.88 50154819.24 49524510.84 63764621.92 57406828.82 49165448.31 45600863.61 23465833.35 23356413.03 34090654.91 33852311.64 33523376.42 35514049.4 36800692.35 23067312.37 36292957.43 38353184.22 43918030.95 28567816.8 28610756.5 30914781.88 27575140.92 33197705.64 33419219.3 32310523.16 36903531.24 35189884.74 22223227.23 21582022.44 29570532.77 37760524.94 39374385.97 26154437.51 29626469.31 34120366.16 30048949.46 31545605.27 23044866.46 35138291.69 33329149 34572523.94 31988007.96 31517258.89 31507127.59 27981150.88 32130213.57 30283095.52 30551026.45 29757662.56 41870884.64 48899627.54 58868783.38 49411818.73 49424031.55 48406215.25 22343929 20398291.91 32350012.91 32136450.77 31322998.39 32082395.33 28309944.47 45259718.49 30145807.84 17902117.92 40407805.09 28363058.19 38515851.9 28400525.2 31333913.35 37192211.42 30718072.63 31514858.04 34702054.32 31546062.51 21459805.8 20879329.94 26107793.03 31176888.03 39015553.18 31402141.31 35327627.65 36258419.16 44694747.66 34314719.42 37531642.91 32275479.68 36281292.84 25755680.55 32856680.89 32548550.89 29453144.64 28607497.54 37602118.54 33609107.65 26748951.85 28859188.9 47020939.29 48633984.55 52361215.11 49447743.85 42531059.08 47667323.49 23421560.64 25816965.79 32750812.9 30426320.85 33946086.26 29868421.49 31892329.94 30779043.15 32739399.5 32950448.88 31584031.86 28580341.47 31974927.55 38838640.82 30189837.83 32807377.31 32500663.83 30406151.62 34130942.89 23242832.14 24089783.87 33283192.78 41069540.34 28947487.89 26533090.06 28784653.76 33094590.99 42459511.3 34909860.16 29562321.83 38753996.33 29803220.47 30290892.5 29469134.92 34740218.03 31128908.72 33368825.09 28834927.36 28168240.42 52274368.2 48097742.21 51612560.55 29057265.37 - - - - - 388.7117 56.8 4 388.7577_55.6 793393.3572 0 0 0 0 2368045.209 2229363.197 0 0 0 0 0 2519943.575 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2212337.093 0 0 0 0 0 0 0 0 0 0 0 0 356342.4873 0 0 2142668.15 4787688.764 0 0 0 0 0 6356000.523 0 0 0 4141692.14 0 0 2661914.145 0 0 2246534.698 3009601.249 2490698.173 2012320.588 1599588.297 3319000.609 0 3049755.132 0 0 0 3411085.404 2479685.624 0 0 0 0 2487087.402 2810967.312 0 4083649.785 0 0 2398651.856 0 0 0 0 0 0 0 1372106.838 1708605.638 4729836.23 0 0 2711784.319 0 0 0 0 2975387.122 0 3432200.745 2715379.35 0 0 1811011.847 0 0 0 1067741.967 1688540.072 2896160.032 2920382.352 0 0 0 0 0 3400815.113 0 0 0 0 3743250.126 0 2673017.372 2658394.505 0 1891570.689 0 0 0 567747.8545 0 0 0 2004864.69 2056326.35 0 2728109.143 0 0 2278714.273 0 2755017.263 0 0 0 2346385.747 0 0 0 0 0 0 0 2025334.813 2120240.176 2333910.009 0 0 0 3583552.08 2371874.569 2744476.721 2686485.187 2533539.503 0 2180582.328 0 0 0 2448615.021 2507067.288 2165154.96 2318677.406 0 0 0 0 - - - - - 388.7577 55.6 4 388.79_28.2 0 0 0 0 0 0 0 1901440.005 0 0 0 0 5283280.309 0 0 0 0 0 1642846.928 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1516394.3 0 1449911.561 0 0 3263097.554 0 0 4238126.286 0 0 0 0 8373136.092 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4122460.491 0 0 0 2231736.837 0 0 0 0 0 0 5935132.583 0 0 0 0 0 1365661.214 0 0 0 0 0 0 0 0 0 0 0 6483448.826 0 3866501.993 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1140358.894 0 0 2376827.505 1473310.816 0 0 0 0 0 0 0 0 0 0 0 2529893.353 0 0 11403125.36 0 0 614588.4018 0 9943988.254 15558375.51 0 2006781.365 0 0 10092357.77 0 0 0 0 0 0 0 0 0 0 - - - - - 388.79 28.2 4 388.8509_18.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351288.7038 0 327861.6518 0 0 344703.7547 0 0 0 0 0 430210.5738 0 0 414261.8962 0 0 0 0 415497.1282 476109.1953 1021973.396 427371.3789 381414.9687 328242.8597 41489.39313 40703.90408 48653.02799 0 82928.68395 0 0 85214.31795 1818027.517 0 0 0 0 106026.1413 0 96114.55966 1185959.75 956960.1243 0 0 89912.70618 0 87563.82828 1336649.848 156321.1571 0 512188.4903 2296394.777 107081.5237 0 0 1893982.79 96179.54275 0 0 0 0 1573569.189 0 0 111683.465 0 105483.5088 132455.2866 126432.2552 62386.12142 62357.34545 93309.53524 59349.62803 58829.63215 84378.43334 0 1566483.723 2029219.907 0 91475.5592 2902594.038 1861846.831 0 0 95531.93592 59784.09378 92853.0712 1303610.816 0 0 0 1035699.128 0 75533.22175 33905.269 0 104559.6231 105656.5214 110748.9711 0 0 0 75519.42107 1126154.727 0 1093812.585 0 0 0 0 72864.75013 64671.57793 95661.76451 38897.53607 117579.2839 80180.98303 91469.42556 75105.23039 41180.78138 45358.127 0 0 0 0 0 1705288.672 0 0 25609.82597 0 2487056.367 7448.967855 44485.30463 0 1624402.915 0 0 0 19107.46591 0 0 0 1111568.012 0 0 0 0 0 1133538.338 1467992.845 0 1475922.804 36160.70699 1157490.818 28883.85116 812334.7714 0 0 1384944.86 0 85749.93736 34090.30824 35038.15847 22133.18062 0 23837.31021 - - - - - 388.8509 18.3 4 388.8915_69.5 0 0 0 0 0 0 0 324086.7509 0 0 0 0 0 0 0 1075804.588 1994995.812 956739.4195 1237747.263 576084.345 1259378.31 0 0 0 0 0 0 0 0 0 0 0 1680296.483 610689.9832 0 0 0 0 0 0 0 0 1263050.548 550166.1986 0 0 0 0 0 203016.19 0 0 0 0 0 1162949.714 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 814333.5978 0 0 0 0 1706607.8 451677.5544 0 0 337400.9891 0 0 0 0 0 0 0 0 0 956783.9753 828441.6049 0 830078.6957 0 587210.8255 0 0 0 564376.7447 0 0 0 591465.2235 1759873.142 1131165.835 0 0 0 1943297.923 0 663566.7669 0 0 0 524636.0911 478257.5007 0 0 0 0 0 0 0 0 461407.1658 0 0 0 0 0 0 0 0 0 0 0 0 1979146.727 0 0 0 0 0 0 0 0 0 0 0 1510969.165 0 0 968925.6028 0 0 0 217097.1405 0 576390.8582 0 0 0 0 0 0 0 0 0 1146461.734 0 - - - - - 388.8915 69.5 4 388.9386_60 2804927.14 0 1262505.284 1162101.06 3471751.6 3123991.323 2238865.23 2777306.403 1760547.961 1892002.288 2528585.823 1917137.542 2331510.729 2658407.354 2263943.297 2809849.847 3719850.715 3210344.838 2304891.442 2184975.553 2233074.067 2894560.307 2959361.826 2424395.047 4310014.32 6105371.361 2713145.538 2147081.728 2776457.136 10911816.24 2915167.279 2772067.738 3422874.496 3308209.431 2798575.119 0 2276039.553 2210933.095 2509314.119 2556990.85 2752909.269 2901525.054 2698885.077 2680842.055 1946600.067 1651478.936 0 0 0 0 0 0 3412219.047 4476867.681 5040648.856 1139214.029 3951970.922 3081802.662 6482874.089 0 2681566.633 5166644.309 5205764.467 3779526.765 3200426.707 3353192.057 2819922.633 1548391.073 1539761.236 2383372.194 4566022.378 3979466.902 3887544.176 3267299.159 4071452.206 3167353.522 6240631.718 0 3503884.601 2781042.503 0 3911929.231 3391636.709 4840508.125 5579448.337 3847028.431 0 6070199.504 0 4920176.602 4913184.094 5361539.588 5611293.954 6054812.899 0 0 0 0 0 0 3017584.466 2054930.6 1706042.165 3394336.922 3710042.254 4596892.563 1858704.708 5523403.233 2644512.731 0 6136162.163 0 7119628.247 1165803.43 1846711.96 2895181.978 4634509.865 1775053.583 2412899.917 2055744.189 3917509.512 1748571.056 2902349.109 4609515.073 2011177.133 2945389.638 2301554.968 4839287.527 3717536.498 5170945.911 3790390.445 4173522.304 3451933.282 4429592.411 0 3354837.322 2675601.751 3853591.063 2048021.385 5780347.738 3779257.418 3398066.57 0 0 0 0 0 0 2661498.971 2507334.895 3790887.899 2269987.678 1654158.148 2649342.865 2187433.889 4593153.311 3811666.022 12088794.64 2140683.99 0 5254171.386 0 2283582.373 2530600.86 2002099.873 3906223.089 4945886.326 2808763.731 2719640.834 4852154.03 4072045.201 2101395.616 2817593.192 2359157.174 2743601.29 5319748.717 3389088.261 1927811.334 5234936.829 2342044.424 2821807.743 3479808.338 4270849.144 1904674.396 3842779.84 3511101.542 3060255.824 0 0 0 0 - - - - - 388.9386 60 4 388.9467_74.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6167662.888 0 0 0 0 0 0 0 0 0 0 0 0 2153456.416 0 0 0 1071137.92 0 1156242.929 4322432.75 4442354.671 0 0 0 479034.6095 2697045.436 1990683.081 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 636865.1803 0 4278235.687 0 0 0 0 0 0 0 0 0 0 0 0 0 4056963.626 0 0 0 0 0 0 0 0 91102.36447 52425.53271 218471.9753 374683.9353 318546.7116 296425.7414 0 0 0 0 0 0 0 0 0 3746698.919 0 0 3112227.275 0 0 0 0 0 0 0 0 0 0 0 3854701.132 0 0 0 0 0 0 0 0 0 4720341.945 0 0 0 0 0 0 2110301.172 287489.388 354965.1208 365023.7392 494117.008 516620.2133 565312.0742 0 0 0 0 0 0 0 0 0 0 0 0 4465401.107 4703421.005 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2927691.941 0 0 578448.2556 539860.4308 502620.875 0 C18754 Captafol M+ACN+H Unique InChIKey=JHRWWRDRBPCWTF-UHFFFAOYNA-N 388.9467 74.2 4 388.954_62.7 2756588.501 0 1295942.174 1057287.131 2569342.499 2144195.909 1893972.359 2253815.875 3806946.962 3708157.586 3891920.053 3417230.697 2514800.443 3229062.202 2194092.808 2657856.34 0 0 2809547.321 3805230.857 4320631.725 2779796.608 2051224.907 2305910.94 0 2214390.587 2387590.582 4214436.937 2786092.101 0 2163636.871 2715775.862 0 1907140.449 2926070.679 21487930.82 3711354.47 1971278.288 3025282.239 3081493.639 2125460.93 2581514.437 3314594.148 3126201.351 0 2254339.185 1661634.098 1303589.375 0 0 0 0 0 0 0 3613090.743 3863433.811 4789328.757 0 10584336.25 0 0 4607802.661 4988255.095 6301879.394 0 4639465.627 5667975.24 3953674.04 5449343.151 0 0 0 0 5081582.097 5480491.048 0 4224802.53 4462462.725 0 5141615.838 4960791.391 6227661.33 6442369.165 2979820.17 4574350.472 6793756.773 3262851.482 4310657.524 4978765.048 0 4222355.72 3184396.779 3320655.077 845580.5853 0 0 0 0 0 0 0 6044609.495 0 2487432.504 0 2221736.686 0 6687685.018 0 0 5873159.271 2861572.431 7259854.954 4079622.733 4606418.116 2276063.714 7834288.188 6280328.781 5563192.916 0 0 5568716.269 0 2885235.533 4199126.955 4148589.097 3182519.433 5179207.752 4061996.731 5169702.616 2245264.402 4787897.361 0 5699380.017 4381485.227 6767329.537 4589833.015 8049355.565 0 3224334.71 2600151.407 0 0 0 0 5328625.111 0 451752.8786 0 3039446.894 1755753.132 0 1845874.338 5277998.763 2322257.633 0 0 5467271.44 7191701.994 8639515.013 7579821.05 1732206.353 0 5817829.678 3179543.297 3209431.379 0 758129.8422 2571461.829 2985526.552 4253905.183 0 6937449.09 6543709.368 5339693.187 0 2903304.742 4819081.284 4459686.366 5012867.425 3863132.968 1796562.431 6284764.282 4382118.507 1978912.441 3382073.876 5102474.627 0 0 2347086.691 - - - - - 388.954 62.7 4 389.111_25.3 3606967.942 0 0 0 11300713.57 8421674.618 7929715.601 1133074.104 2586125.499 1925546.892 3299427.972 13234171.9 0 0 6688322.779 0 7811357.665 2432657.213 3413575.436 3419642.991 3352572.619 0 2307975.578 7424974.919 8248088.378 7696323.217 1165361.134 0 1415347.25 0 3263901.77 0 1810963.862 816455.1799 1702823.612 0 7108501.85 0 2141417.002 0 2335122.795 6161134.197 914569.8195 951911.0131 0 2812087.952 0 0 3852751.446 0 0 0 3590008.774 3175841.105 1600236.448 5151210.036 5438539.376 0 1556674.144 9781026.777 0 3809686.022 0 3916330.929 2913991.414 0 17119906.61 2638679.769 4057061.012 2158662.026 1884401.843 2956532.641 10883475.27 12780812.51 0 0 0 2586285.768 4399957.852 689363.8775 2158576.262 4454695.407 1948370.998 643836.6053 0 0 0 5185464.288 1223596.017 4643940.277 4874491.377 9390865.582 4904211.671 9932478.787 0 0 5080779.937 0 0 0 1826028.217 5533794.15 0 0 0 13497984.63 0 0 0 0 0 1790442.367 0 0 0 0 3285410.535 0 1857629.904 0 13255141.16 16629881.44 555647.5069 2523295.532 5032817.289 0 4479965.826 7299298.931 2455772.795 3294782.814 2514143.973 5035873.582 0 0 0 2783824.105 4083002.613 0 0 3216414.146 2224491.908 5152435.138 2827065.473 5202928.389 6641003.89 0 0 0 1462476.261 2836742.578 0 7588582.446 6599479.779 1797822.828 1844451.28 0 0 0 0 0 2689891.694 2795383.164 4442589.313 2975600.889 0 5891237.858 1192335.824 11811716.08 11435848.05 1855475.867 1742802.068 0 2820217.735 10665865.62 6029744.302 5405278.488 4789903.255 0 3381779.108 7187773.898 0 5296298.027 1052478.599 0 5637623.243 2378046.554 3990956.09 0 1446103.278 4718989.725 3360210.007 C12222;C12391;C13836;C14647;C20726 Hydroxysanguinarine;Kinobscurinone;49-Dihydroxy-2-methyl-11H-benzobfluorene-51011-trione;CGS 7181;Braxoron;9alpha-Bromo-11-oxoprogesterone;9alpha-Bromopregn-4-ene-31120-trione;Phenyl 5-phospho-alpha-D-ribofuranoside M+ACN+H;M+2ACN+H;M+H-H2O;M+H-H2O;M+2ACN+H Multiple NA;NA;NA;NA;NA 389.111 25.3 4;4;4;4;4 389.1289_72.9 10293485.79 4481029.16 7075020.552 2225878.953 0 0 0 0 0 1538161 285472.8903 2450856.752 2932173.012 877291.695 0 2346657.28 0 0 141736.0035 0 196847.1812 1824788.696 0 0 1860916.895 1474644.128 2517218.149 77922.17859 1089040.943 1043709.108 3762266.656 0 0 1667345.739 227340.4524 2628566.053 3693845.026 587044.5213 0 0 0 370098.3512 1240227.526 1449422.497 1672848.714 1496587.779 0 4237582.064 8320995.841 1712983.796 1444626.19 1717919.016 0 0 514242.8544 0 0 3535952.351 195492.6637 0 0 1865773.21 0 2115481.402 429028.7286 3716660.151 0 4891645.191 0 0 0 0 0 0 0 3574649.574 0 0 0 0 342097.2806 0 2444081.908 3518669.209 6087770.476 5758278.604 3411541.519 0 0 930200.7519 0 0 832454.2775 362551.8755 2601893.242 1717006.943 986057.2625 1249426.232 0 1791074.823 718060.3899 0 0 0 0 0 0 0 1255384.636 1769592.373 9966851.755 1448809.924 1022279.409 0 1496766.288 0 0 5634695.177 0 1722405.156 0 0 980107.4083 0 0 3507082.215 0 3995152.459 4472129.888 0 743768.72 912253.3136 4858859.976 3758659.596 0 3299128.215 0 4581824.637 1082926.909 641204.5577 1218610.051 1088833.058 1350290.908 2204025.429 1373254.753 986325.5775 2584545.457 3666161.259 0 0 698646.9956 0 0 0 0 0 3558732.63 4879722.294 0 0 1133975.319 1681827.208 1731496.547 0 2690037.254 0 849492.9102 0 0 2073088.25 4765769.956 0 0 1092579.23 2065886.11 2718253.625 0 0 0 0 10827410.49 0 763653.7806 0 0 0 652183.4648 1848841.983 4193542.462 1378947.947 5576823.069 C16489 Fructoselysine 6-phosphate M+H Unique NA 389.1289 72.9 3 389.136_61.9 124941173.2 41905064.09 88514631.54 92578893.83 262699027.2 252732569.9 164502045.7 185536824.5 275835924.7 272600250.4 283657115.7 235133255 196525848.4 259934544.7 165939784.8 238417522.7 165248658.3 158456231.9 225313346.6 234451893.6 292508510.9 266799507.4 190169560.8 216182299.2 249396638.9 250936852.9 170695715.4 280397518.1 233437035.4 210824493.7 218472486.4 234429279.5 172289115.7 173706508.9 226985718.4 265089804.3 290254055.7 234045204.1 194235464.6 219071494.2 224504295.2 229924992.6 290718137 262173320.2 242924397.1 255853190.1 93239026.61 94337882.81 34356700.14 9342387.942 106570219.8 108848327.5 175510825.2 174559492 217703509.6 209050833.3 213527063.5 201649002.7 208359837.1 291898750.8 202552725.5 218312911.1 273470435.4 162968799.8 206755292.6 182146657.7 210392482.6 272932920.6 253365819.4 230333589.1 192519838 201868514.3 160642847.1 161578403.7 225618935.2 308990052.2 174721897.7 238894703.9 224979738 192482077.6 219050888.8 240353351.8 279136114.5 236265982.2 222667027 264790767.5 226469915.7 198666662.5 249037257.9 313877618.4 219909764 263786216.1 251373986.1 255376070.8 100474770.7 102714159.3 8959816.225 33550821.62 118706858.8 120493380.7 155811624 151542164.4 238934299.9 171617772.2 181525457.4 197791616.6 233355183.8 201261273 247867443.4 180635827 68750365.8 240826779 238110242.5 270704515 198122502.8 211497387.7 194424071.7 264280148.4 255135025.5 248646088.5 150069766.1 151826408.5 271965636.1 180866304.7 214426171.9 256709659.2 229341619.8 199975591.9 262818137.8 254120676.8 274399131.7 215670851.8 261676266.4 225133806.3 314266460.2 251951830.9 271998824.2 258214283.9 321832093.9 218026133.1 223743728.8 217234326.5 108872407.4 111666620 36620886.42 48311799.41 102396304 100868007.7 148470921.9 150001811.3 228587569.6 176116895.1 186311706.3 189846611.8 255950190.6 213473554.8 202076688.7 201529368.3 211023102.5 229757877.1 250129950.8 320020289.7 240214398.1 213115597.4 224564009.1 228432146.4 219225918.6 147134438.2 147886360.5 234334374.5 252024219.5 267836997.3 169739588.8 270978274.9 310063586.4 286259489.2 268606456.5 217746695.8 181814101.3 277660320.6 288682338.1 243638473.7 223451614.4 277151829.3 249462429.9 204829505.6 213817928.4 105374681.8 108537379.2 52344141.2 203144814.3 C01217;C05906;C07255;C07467;C12127;C12136;C15347 5678-Tetrahydromethanopterin;H4MPT;THMPT;Tetrahydromethanopterin;Leucocyanidin;2-(34-Dihydroxyphenyl)-34-dihydro-2H-1-benzopyran-3457-tetrol;334457-Flavanhexol;34-Cyanidiol;Leucoanthocyanidol;Leucocianidol;Leucocyanidol;Leukocyanidine;Procyanidol;Resivit;23-trans-34-cis-Leucocyanidin;Nedocromil;Eprosartan;()-Gallocatechin;Gallocatechol;(-)-Epigallocatechin;Epigallocatechol;6-(Isopropylthio)purine M+2H;M+2ACN+H;M+NH4;M+H-2H2O;M+2ACN+H;M+2ACN+H;2M+H Multiple InChIKey=SCBIBGUJSMHIAI-FDOBWGIRNA-N;NA;InChIKey=RQTOOFIXOKYGAN-UHFFFAOYSA-N;InChIKey=OROAFUQRIXKEMV-LDADJPATSA-N;InChIKey=XMOCLSLCDHWDHP-SWLSCSKDSA-N;InChIKey=XMOCLSLCDHWDHP-IUODEOHRSA-N;NA 389.136 61.9 4;4;4;4;4;4;4 389.2467_90.5 0 0 0 0 0 215480.8076 0 0 0 0 0 0 0 0 0 0 0 0 206600.3072 0 0 226316.2115 0 0 188397.2706 200209.2055 0 0 0 0 258767.1689 0 0 0 0 0 0 0 0 0 0 172135.8766 0 173469.7198 176135.196 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1313613.292 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C08155 Nandrolone phenpropionate;Nandrolone phenylpropionate M+H-H2O Unique InChIKey=UBWXUGDQUBIEIZ-QNTYDACNSA-N 389.2467 90.5 4 389.2508_242.3 1143073.634 1134945.577 1203583.335 1049008.091 1090380.397 1507218.697 732956.0738 1317280.429 2165243.964 2525964.671 1712285.453 2068700.548 1825877.619 1409133.613 1365956.253 1149782.322 1561761.654 1214343.466 1130837.769 1487906.894 1746555.235 2436164.328 1774970.292 1135828.961 2258622.864 2157668.553 891723.4941 1705880.562 1849769.053 742884.9309 1722055.854 1639675.302 1734052.086 1451924.58 2157566.815 1652522.659 2386630.643 1217959.954 1758088.86 1508396.306 930316.2588 2030447.029 1589653.132 2025573.172 2130266.8 1726170.043 1169861.945 1727583.741 1471851.065 1279663.452 1616075.569 1076711.513 862609.2539 1617730.213 1656298.892 1163221.252 875653.9204 883211.3079 1015822.52 958605.8146 1767445.97 1845508.041 1668674.618 1501485.743 2021602.678 2002521.807 2382318.319 1597818.086 1632232.12 1969424.011 1586869.432 1564529.773 1040056.2 1898336.301 1174466.337 1700011.527 1958319.6 1094826.682 1281569.277 1798730.413 1099412.859 1530205.258 1387707.171 1787427.615 1140412.022 1335852.81 2462100.615 2830762.875 1650764.722 1948206.794 1259506.375 2255843.651 1564487.472 1736285.478 1911805.941 2150893.453 2077898.279 2082267.743 1427378.287 1576194.477 1294806.961 1757658.574 2018904.85 1020544.398 2505774.916 1783184.129 944417.9149 1645062.188 2723610.501 1126863.902 1069352.07 1313390.755 1824295.515 1298196.64 1158688.75 927782.6341 1487308.627 1526946.043 1182860.837 1786218.47 1006945.406 1916345.953 2057816.972 783026.5236 1759278.059 1069217.6 2084140.901 1809358.322 2412216.078 1582557.433 1908166.031 1817524.603 1810837.815 1528841.612 1484597.144 1275086.995 2157497.76 1897822.248 1663998.397 1304894.147 2084296.808 2048512.246 1306925.161 1450100.114 1877438.053 871549.3965 1641204.571 1494687.991 1746211.882 2317281.512 1562671.183 1485506.73 1881588.961 2247103.57 1937856.449 2543273.257 1888340.601 855511.6721 1227375.331 2400591.92 1091094.474 2051195.62 1851598.197 1564902.949 1019212.161 2175919.973 1318855.122 1771092.483 2335269.943 1941279.931 1578508.105 1744632.973 764405.6439 1575748.289 976059.4493 1392289.483 993649.2222 1777984.325 1495523.633 933318.1718 1264189.802 1622519.389 984304.8294 1115956.403 1695168.554 1818376.237 1489164.1 1076101.057 1411188.9 1735586.018 1818827.307 C08155 Nandrolone phenpropionate;Nandrolone phenylpropionate M+H-H2O Unique InChIKey=UBWXUGDQUBIEIZ-QNTYDACNSA-N 389.2508 242.3 4 389.2555_32.4 0 12213085.23 13354415.87 8474199.235 2033731.834 1773470.303 1192678.481 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6800973.661 1706784.102 1433631.476 0 0 0 2913314.484 0 3719103.322 0 0 0 16908368.69 0 0 0 0 541358.5305 71731.76922 943645.4432 0 1485635.928 1503455.908 2136215.208 4173663.119 13032801.62 9036550.81 11480407.67 9092536.467 2029334.999 2034549.661 0 2818905.931 1515616.685 0 0 0 0 1396399.887 0 0 0 0 3731165.894 0 0 0 1488149.848 0 2082774.805 2046291.601 0 0 0 1147976.078 0 0 10444473.45 0 1973783.18 3946878.642 0 26799918.3 0 1968564.077 0 0 0 0 2285104.633 2565112.578 2316261.593 2669744.172 9074500.959 11624815 3146825.225 2473654.313 2244916.447 1627038.78 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1775738.427 1436506.188 0 0 0 0 0 0 0 0 2160029.292 4210769.935 0 5731685.205 1526629.298 2384005.454 0 0 0 0 2537637.691 1995910.826 13941339.68 4980431.013 15124186.37 6556714.548 4887443.678 2260634.82 664845.7504 567951.1868 0 0 0 0 0 0 5057940.237 2110591.709 8536013.469 18938993.37 0 1348749.495 14459968.33 7009541.781 3305553.057 0 0 619125.8052 502758.9764 0 0 2070630.954 1165439.746 12532965.03 0 5476476.547 0 0 0 0 0 0 0 0 0 839999.4209 977474.6366 4352388.105 5084836.899 12739708.57 0 C06847;C07108;C07750;C13949 Bepridil;Tamoxifen;Tolterodine;9-Chloro-10-hydroxyhexadecanoic acid;9-Chloro-10-hydroxypalmitic acid;9-Chloro-10-hydroxypalmitate M+Na;M+NH4;M+ACN+Na;M+2ACN+H Multiple InChIKey=UIEATEWHFDRYRU-UHFFFAOYSA-N;InChIKey=NKANXQFJJICGDU-QPLCGJKRSA-N;InChIKey=OOGJQPCLVADCPB-HXUWFJFHSA-N;NA 389.2555 32.4 4;4;4;4 389.7793_27.5 0 0 0 0 0 0 792102.9898 2642317.782 1947666.729 1459914.246 0 4123009.391 2496396.982 2563542.476 4384395.662 2993052.18 0 1016439.156 3491830.112 6308861.539 4364891.117 0 0 3613896.881 0 0 2250720.184 5084508.976 0 0 7988455.119 0 0 0 2484042.141 0 954051.1484 0 0 2489566.367 3622993.898 3259403.799 715077.4338 3581930.389 0 0 0 0 0 0 0 0 0 0 4061106.573 1056082.683 0 1989823.665 6250471.793 1644647.605 3307735.204 4225341.963 2630701.529 1649317.241 3209985.079 3196572.661 1603757.044 2497397.131 4642376.914 1276985.723 4089198.339 2144355.434 0 0 1574318.986 2827697.961 3239488.432 4799237.638 9252794.981 3876158.231 2786879.187 0 4072160.815 0 3940090.699 4020364.638 3947256.134 2370651.219 2572950.389 2259113.502 0 8456594.6 0 0 0 0 0 0 0 0 0 0 1221424.36 2976691.941 0 1088991.952 1894462.276 3518780.897 3156336.338 6003742.143 8829943.801 3332552.725 0 2327130.278 1893668.23 5543614.33 4980103.714 2160731.986 1570053.37 4974717.246 0 0 0 3335459.642 3643387.982 2725756.11 2659087.3 2172059.193 5316674.852 2165283.571 2522201.287 4696263.468 5969938.471 4635568.578 2009243.892 2279255.827 2894502.509 4180453.747 5260943.6 2493322.685 0 0 0 0 0 0 0 0 0 0 3458475.695 1879343.116 2911091.229 2390041.965 3866097.655 856796.195 0 0 5711933.785 2042093.755 3853044.196 2369487.018 0 0 2153633.53 6058292.165 6705139.562 0 0 3668422.721 1379368.473 7185971.656 2351962.51 6130657.458 1580167.388 6283962.659 6098293.299 4034166.04 1737751.358 2587451.494 2795539.203 2038290.858 3184128.859 2300869.685 1179498.29 0 0 0 0 0 0 - - - - - 389.7793 27.5 4 389.8622_51.2 1863119.561 3259246.547 2187523.396 639221.6707 0 0 0 0 0 465482.5109 222742.8169 372600.5758 1056255.562 732851.0967 662886.4863 1006665.963 1218419.472 0 0 411936.7595 1156902.595 0 245405.2465 349371.3442 0 0 2533855.744 1925300.372 670147.5253 0 460015.6914 1542096.026 144246.0104 1476527.676 647588.2604 731567.2705 511934.6395 464010.4544 783631.3126 1012978.913 0 678676.7048 639015.3415 0 0 0 392970.4585 359192.4945 1999447.674 4010711.086 1681348.683 1093753.034 0 0 609395.4544 1185459.41 518938.3167 698908.6152 363187.8813 1720991.534 118221.7143 1955235.975 0 223534.1306 274846.1637 0 197497.1469 570196.3984 436730.3602 950845.6613 308553.3072 394806.9286 189008.6649 380826.36 408090.3047 345233.0032 0 0 687755.6263 1289898.682 460783.4957 0 276841.6723 2835550.767 501736.1488 1767553.052 203011.6842 1011677.172 232381.3029 428620.7568 155184.0464 915702.0162 0 0 1705694.723 1556907.683 3447298.927 3593139.95 2778147.96 1830954.374 0 5203.636191 249708.7044 76320.18541 1569119.249 225787.3143 77935.67178 0 241527.0147 0 2685110.956 168759.6605 1453472.737 676999.5862 423527.499 1077882.003 66574.45907 334959.9952 1167664.603 162068.9931 699911.5095 0 569497.2374 695294.9609 2819500.608 1868617.586 208542.8378 219302.1061 2504566.005 1433418.394 77106.87328 233730.7732 1021049.281 204567.118 980982.7059 567473.5495 518930.5103 463182.4765 225220.3489 502353.3515 0 0 1850031.512 1221013.689 2097715.424 3409592.228 2400489.211 1109370.252 118289.1915 426653.0837 0 134185.9284 539898.4527 227558.5364 228100.0047 439068.6528 0 123293.8301 623271.2461 953578.7963 486376.6815 1169493.205 0 0 0 718861.2454 454670.2983 0 349485.6217 1004072.025 481918.5929 1030308.177 907995.2301 123009.2527 728636.4121 1685123.084 166149.2024 263227.1005 1000245.299 624681.8672 332579.1955 1227661.615 301876.8941 0 592416.3172 0 0 1358881.627 915427.539 3741347.549 2938082.374 - - - - - 389.8622 51.2 4 389.8757_51.5 1445497.241 3512152.237 4754905.229 3813583.379 663981.6931 503876.2131 0 577202.2901 0 949611.8369 742359.4427 0 0 577949.9226 951384.2632 0 0 1993859.642 1314465.735 0 0 473533.8551 604817.8504 0 939206.9716 348428.6026 1365467.454 484591.4155 473241.0792 0 381819.7337 0 1179886.879 0 0 0 0 2041472.031 232486.5333 0 0 1077360.036 830615.0609 438165.4327 290976.4449 309270.645 1939076.195 3982102.38 4841590.319 582388.2989 4019351.977 4435123.846 402994.4837 242250.3457 751915.4223 941454.3635 0 0 0 0 610463.2698 0 540344.2576 0 0 0 557279.4798 0 0 0 0 284638.1576 670278.9663 597752.0526 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259799.6055 0 653461.3498 299910.0632 3437549.995 3581565.726 1636527.606 2554993.62 1679109.033 327801.2325 984264.3104 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3501208.389 0 0 0 0 0 227109.0767 0 0 0 0 0 0 0 200399.6316 920441.1518 382631.9269 1637651.408 0 0 4666351.539 2027556.165 1826662.967 2659914.483 0 0 0 0 0 0 0 650882.8011 1384026.392 0 0 0 0 1162892.341 0 0 0 0 0 0 0 0 0 212903.4538 0 167420.8604 0 0 0 0 0 0 0 0 0 0 207762.0897 775215.0067 125966.4518 3751479.885 2635043.877 2471577.125 4177001.55 - - - - - 389.8757 51.5 4 389.9065_80.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147409.7415 0 0 0 0 0 445253.4155 0 0 0 0 0 232069.0552 1175040.783 0 0 510795.6299 0 0 0 0 181655.5261 147198.7543 0 307413.1801 282655.368 1899382.052 0 0 0 0 0 0 0 0 0 0 0 0 0 254182.9595 0 1001086.172 388669.6742 0 0 0 468233.0725 0 0 0 1941669.393 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1041114.204 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202876.094 232167.4262 0 0 0 0 0 0 0 - - - - - 389.9065 80.7 4 389.9732_113.3 0 11813996.31 19682025.19 29773326.31 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13920575.19 14729647.32 19647916.81 15859270.93 19911525.23 13639243.81 824165.9233 398360.5257 116499.3735 428021.5281 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7454407.272 9214568.275 5278687.265 6340625.952 8948276.353 4704869.792 2703404.145 2596004.874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8627521.948 8506055.871 10873400.06 7791567.613 13647371.03 13142747.26 3815200.913 2996935.878 2997203.977 3013574.148 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8026101.504 7535591.439 9436805.863 5272945.575 - - - - - 389.9732 113.3 4 389.9734_16.7 0 695379.4542 1014314.187 1590945.514 917224.057 59447.59695 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1369983.07 1783817.443 2029136.004 2181013.009 1368618.35 1512479.16 1022873.137 358401.4021 205823.0582 239035.1406 216780.3887 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 882529.6137 1149061.674 1164124.705 1248781.717 1312795.785 1615276.692 855949.041 120817.3426 28103.35115 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1285095.36 1419545.568 1514283.888 1637455.896 1175361.585 940068.244 287384.8684 100145.7614 103540.2856 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 796071.6922 1558447.887 1722976.169 1090165.791 - - - - - 389.9734 16.7 4 390.1091_12.1 1210275.145 135741.1954 169329.7856 0 1181478.673 1688996.776 1037890.174 260558.4921 205427.7482 0 261441.2694 2617041.977 0 0 198278.147 249233.2817 0 223773.8302 256970.2644 269263.7876 0 0 327180.2602 2837830.511 1346414.099 1028487.239 89208.47246 237126.743 0 213694.1415 0 228302.3799 94762.59536 204215.9008 0 191547.1297 1140363.102 270595.5552 0 0 0 130545.5543 149884.6721 0 0 0 0 113998.2749 0 255110.2392 211983.035 0 716744.8225 778049.125 320443.414 291445.3276 817446.9205 0 282650.7183 2521208.999 197238.8677 298267.0017 0 0 155400.5801 294823.0236 2820797.771 399190.3384 208588.3206 393743.5684 0 346759.1684 2263717.075 2566974.646 0 364452.8857 343296.6791 294266.792 310765.6415 294948.7206 346602.719 0 286588.2287 361607.5358 306219.053 378677.8438 368042.2662 353875.8274 316446.19 1692463.67 407024.1569 366069.9282 658635.7911 1937733.727 323021.5458 280086.6191 244255.2144 220090.618 322313.1658 304857.4337 637141.7036 953517.2373 339817.7474 369096.7825 0 1115910.465 349742.2806 0 335036.5706 4848901.302 2637334.907 328088.9638 546443.1475 331835.0523 387526.9023 0 304166.6041 373152.5881 367501.5153 318949.2014 1679911.847 2019097.331 346804.2314 359517.0859 349069.0831 365260.2212 0 372653.5432 349390.7958 319750.8817 309484.2577 347456.7619 297844.068 0 348652.5619 347953.6389 370542.6108 355649.5963 339732.4776 291323.8216 673858.5744 920211.157 346915.3712 335119.3834 281333.9631 45264.31983 50748.17835 0 0 368468.8184 76782.73925 1217366.624 705092.2026 0 35251.9591 257623.8853 0 68640.3406 750550.4538 0 91294.33731 63749.80367 0 0 0 0 0 2166517.055 2103231.307 0 0 0 0 0 0 0 0 0 0 0 0 778473.8573 0 0 0 576589.2263 742434.6453 0 0 0 0 C06888 Cefprozil;Cefprozil anhydrous M+H Unique InChIKey=WDLWHQDACQUCJR-ZAMMOSSLSA-N 390.1091 12.1 3 390.1395_59.6 9431453.535 2155853.351 5583707.757 5699916.822 18227543.28 18603471.7 10971973.07 12188034.03 17803781.25 18311847.3 19088661.48 16415315.16 13470735.81 17537143.5 11395984.78 15777231.33 11875898 11230277.37 15046126.64 16766347.29 20226156.49 18316460.89 13058854.05 15276342.83 17964861.65 18322853.07 12215678.03 18677085.86 16187580.22 14310913.22 14757300.01 15570669.45 12193083.49 11858331.26 15830052.74 18143161.73 20283375.39 16820118.89 13960825.19 15055629.76 15105627.46 15441973.32 19790784.03 17825113.65 17473174.99 17753586.37 5727815.69 5875605.95 1868599.271 398839.1449 6544351.057 6658383.766 12991086.07 12936844.04 15218378.41 14620078.27 15226912.79 14115949.04 14123781.89 20692331.01 14525514.49 14966336.48 17891716.36 10755465.6 13697173.88 12811880.99 14365694.15 18483495.99 17488516.62 15937559.62 12977896.32 13475267.92 11599421.39 11399454.69 16060412.93 20461510.44 12210395.89 16520396.12 15623539.17 12974983.56 14659191.04 16413206.16 18333617.31 15946360.58 14854572.06 18946026.2 15669715.44 13497918.53 17731757.12 21471381.01 15229539.79 17791467.83 18498014.91 18600527.51 6718756.252 6415565.119 0 2657296.83 7486428.492 7477045.676 10672474.01 10341537.56 14775135.23 11323631.61 11479934.28 14372503.47 16101134.28 15396486.36 21648976.65 16432247.01 4608665.669 16701453.16 17598353.21 17056419.02 12683958.62 13743757.26 12823727.96 16890933.01 16633354.37 17364866.56 10398770.2 10639446.43 18648772.21 12667001.58 15577510.56 17566506.59 15721513.92 15634895.66 18737365.5 16056998.52 18542112.71 15747294.43 19852843.88 18870287.99 19433499 17245177.21 16902526.54 18127084.12 21596722.56 15017817.3 15155073.55 14700343.96 7429319.094 7461124.11 2768661.394 2889692.766 6514400.023 6515789.202 10747012.34 11003355.37 15297587.47 12208694.62 12561865.79 13068285.34 19850352.55 15480628.35 13795698.72 13562724.67 14269591.22 17114953.06 16254853.04 23810592.12 16009790.16 14568388.49 14691900.66 16131517.63 15365576 10222705.66 10666774.33 17837282.82 16688631.87 20154807.84 12255083.33 18081713.18 20310077.02 18601569.37 17802891.98 17093556.79 12145666.49 18470436.49 19549720.39 16437346.89 14590302.58 19105159.76 16727566.6 14688637.33 14156531.97 6703061.514 7068953.739 3131924.653 13079782.73 C04332;C08244;C08246;C08247;C08562;C13591;C18480;C19635;C19758;C20354;C20516 67-Dimethyl-8-(D-ribityl)lumazine;2-O-alpha-L-Rhamnopyranosyl-D-glucopyranose;Neohesperidose;Robinobiose;Rutinose;Musca-aurin-VII;Muscaaurin VII;Metipranolol hydrochloride;Pefurazoate;Scillabiose;6-Deoxy-4-O-beta-D-glucopyranosyl-L-mannose;beta-D-Galactosyl-(1-4)-L-rhamnose;3-O-alpha-D-Glucopyranosyl-L-rhamnopyranose;3-O-alpha-D-Glucosyl-L-rhamnose;Cyclo(L-tyrosyl-L-tyrosyl) M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+H;M+2Na-H;M+2Na-H;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple InChIKey=SXDXRJZUAJBNFL-UHFFFAOYSA-N;InChIKey=VSRVRBXGIRFARR-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA 390.1395 59.6 4;4;4;4;4;4;4;4;4;4;4 390.285_19.9 0 4101071.707 5698381.7 7212372.479 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6479952.52 5971834.802 2503193.803 4184532.791 8549348.228 9205411.747 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1102906.059 0 0 0 0 1170030.773 0 0 943453.5046 1346363.712 722642.8169 3508291.705 0 702539.4019 0 0 718637.5697 0 713783.8559 0 8934932.463 8853747.012 3759118.374 5215013.686 9954165.916 10035507.23 0 1126614.91 1232326.093 0 1518530.458 0 0 1665670.551 1606748.843 0 0 0 1324851.199 0 0 0 0 0 1466617.045 1104328.068 0 0 0 0 0 1251508.049 0 1303477.729 1024034.625 0 1036694.069 1120748.521 1502533.739 0 0 0 1354808.433 0 0 1335616.264 1220285.776 1042417.285 10037498.92 9647714.381 5341464.76 4875181.855 7691449.875 8279106.913 676461.6655 667989.6564 0 0 0 0 0 0 0 0 892888.9905 1986043.683 0 0 0 0 0 0 0 0 676403.9722 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9245863.518 8146413.456 5240969.818 0 - - - - - 390.285 19.9 4 390.3214_26.2 77867591.81 49463724.06 23238706.08 22628672.32 32103406.46 31737727.93 68003510.92 68293545.4 66967649.98 72168359.31 65377164.01 61751633.65 61889564.17 60096824.39 79066043.85 73151352.36 77612354.15 73883009.12 69770531.86 75070862.28 57755319.47 62325820.04 80796117.76 62003363.61 30236495.13 30378703.4 72928499.24 51750546.33 72488047.21 28771893.78 73295610.78 76198873.73 82475259.15 71792955.04 64158901.42 26984536.3 73349715.79 67923244.31 84928628.36 73874493.6 52507511.9 54323388.79 50218708.44 46177826.35 31134325.27 30567867.53 20071957.38 19651970 38619151.46 43841826.77 16399084.22 16439298.44 30706342.81 32343290.69 55096293.08 72377280.28 62863149.12 55613363.52 51722919.65 55498609.01 61278925.9 50139565.1 51878602.93 70970474.78 59410974.4 66720072.45 72500234.03 99452812.62 64557179.54 70054897.62 55935661.63 59539455.11 31193192.88 30986248.93 67312262.43 73767902.19 63299459.74 88894696.54 58773083.25 45546195.37 76662527.93 83519866.33 54561906.45 57858735.17 61989167.82 67218267.02 69037298.76 67580099.31 65784407.98 65194862.84 78127134.42 77217490.9 30511683.02 28727170.7 16604378.68 18361998.24 45799016.97 66242474.47 15497107.55 15138148.48 27928650.45 27425249.56 65408352.67 61659636.18 80907417.7 72668946.05 56326331.83 58710637.98 46819132.59 76496740.12 54277771.07 57995002.5 56761602.31 56778274.47 62023817.91 61276462.04 73866088.98 51675560.4 54341064.14 69511766.15 28911470.18 27051771.63 59592759.64 67674147.74 67600390.54 51248228.72 70793447.86 60997121.85 75343153.32 75523264.29 79105344.59 69418159.16 62649363.04 59768553.04 71886749.95 59329352.59 69647762.26 73616261.31 71688230.98 71448647.25 24780312.14 23449079.13 15046841.12 14098021.67 64696149.88 52090153.95 20978538.26 22319240.27 35934530.19 35057949.35 61930397.12 73811633.76 60227180.69 79468992.96 64964164.44 70690815.32 32286022.15 30442318.37 62462070.33 73146936.12 53748189.35 55211725.2 65826464.74 70651445.76 44942039.11 71766404.15 66820546.05 33154068.65 31392244.97 61522934.49 67017518.74 52934963.46 63944866.01 55267012.25 63806970.23 71498897.58 62057386.55 59242526.29 68938344.44 61138459.53 57174512.02 58762280.59 65773100.21 91406028.59 80201275.65 32782624.77 33915779.63 21914428.81 21716292.46 48650699.1 82599266.91 - - - - - 390.3214 26.2 4 390.7089_57 15120193.15 45081951.94 34958611.12 37922276.23 24843733.09 26936195.22 21228346.51 25317156.31 22166710.99 23338528.31 26693838.98 24440203.28 22274358.03 20756979.94 25799795.27 25214630.6 26179466.36 23072023.01 26298750.49 20894549.09 23094427.22 28346452.26 20532760.99 25170157.51 28075952.75 25957549.93 20500351.05 21129554.06 25544635.71 25628861.32 22546065.16 22581323.04 20954575.3 24191923.7 26332623.12 21463679.64 16446573.44 24177115.35 23660225.25 24654343.4 24926463.81 28227081.74 28290193.83 25438976.83 25448214.8 30148808.77 40541114.09 40312530.84 50753035.12 48355194.76 36454012.61 35745512.23 18953304.35 18888996.34 26148214.17 26303727.26 25794540.81 26528101.63 27741358.69 18080958.27 27964629.73 29582538.68 36012502.48 24290165.52 22999698.5 24509101.52 21169681.53 25336428.45 24549454.1 25092112.71 27256794.57 27999140.51 18009399.38 17407251.58 23048476.73 25759245.57 31264571.69 20293872.83 23243054.7 25743283.17 23913063.64 25059265.59 16611346.22 25535190.49 24141282.92 24890690.69 26341911.68 24791043.04 24950220.9 21031336.92 23625131.89 23858051.59 22234980.42 21982703.79 34081751.45 34343409.9 46412758.44 40081767.32 38994941.34 39033702.05 17223948.04 16264444.15 23612923.05 24296607.87 24522130.26 25609686.59 21593975.68 32990571.2 20337277.75 14658532.74 32609936.71 21499013.5 24955348.69 23038300.32 24378911.23 29173109.06 25461050.71 24594417.98 26560268.08 24425713.14 17311184.55 16697850.37 21012353.79 24268413.44 27939333.78 24633575.04 26680705.68 28719728.17 36061929.02 28605066.83 27094440.44 24201278.59 26856029.12 21091330.91 23867902.02 23784361.53 23248502.97 22074084.91 27165929.32 24455386.75 19916530.75 21106233.13 37475052.77 40099280.42 42549958.96 40396759.84 34008117.47 38258181.21 19056252.89 19795535.2 25294780.34 20991177.22 25987036.83 23690863.95 24126826.71 24906215 25023182.24 26424495.46 24584755.77 23475134.24 23266640.67 28065206.29 24071775.7 23451493.97 24638274.16 21887975.04 26523712.46 17993341.91 19925226.56 25863465.74 27981685.56 22445599.08 20780219.23 22041461.69 25587874.47 34894791.35 23956483.13 22453594.88 28533265.6 22820804.5 22535851.04 22964921.96 24421728.47 25194929.3 26435711.47 22357257.28 22535692.53 36202671.57 43056941.38 42068918.5 22502603.98 - - - - - 390.7089 57 4 390.7688_29.6 0 0 0 0 0 0 0 0 0 0 1658066.25 0 0 0 0 0 0 0 2274559.135 0 8808869.632 0 0 3823271.516 0 0 0 0 0 7268657.698 0 2681227.005 0 0 0 6938257.857 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5434163.203 0 0 1576177.162 0 0 0 0 0 0 2112886.275 0 1967582.728 0 2376394.517 0 0 2662769.32 0 0 2604097.826 0 0 0 0 0 0 0 2811897.821 0 0 0 0 0 1987455.076 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4769049.612 7585900.762 5072904.966 0 0 0 0 5462692.764 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2526434.132 0 0 0 0 0 0 4483415.729 0 0 3085105.426 0 0 0 0 3958156.632 0 0 0 0 0 0 2334992.236 0 2682185.34 0 0 2651014.348 0 0 0 3034937.281 2548927.512 0 0 0 0 0 0 0 0 - - - - - 390.7688 29.6 4 390.7731_119.6 0 6396867.16 6707477.566 6348165.66 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13038031 13632692.54 18435611.75 3287752.046 8606242.185 8895175.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14150179.3 13719033.37 8266516.182 8107451.948 11692668.17 11754704.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13931776.09 11143053.26 13605773.68 13077537.68 10765532.1 12775912.33 0 0 0 0 1204519.505 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13266338.56 12110971.57 16044737.09 11632341.07 C18960 Isobenzan;Telodrin M+H-H2O Unique NA 390.7731 119.6 4 390.7983_55.4 22154077.31 16024835.56 16961932.52 17957816.45 32106878.14 33223934.79 37829519.92 30235965.23 37220316.09 39113213.11 42723944.91 40232277.57 31958850.84 40264641.22 37296555.94 39675787.89 37318873.47 41488869.27 39581587.22 39691965.72 35342240.27 44596982.49 28934697.4 38052085.99 36871812.97 36957804.49 39314276 34490779.33 48051836.39 40149673.21 38871819.43 41313184.08 32861748.11 39829662.87 43461645.72 36428441.14 36007132.24 38407670.74 41394563.39 38999858.47 39292113.37 41299774.43 43434623.67 39921317.43 36547669.54 34418782.08 20587652.99 21186742.61 16716491.62 18712617.43 21969025.2 21856379.13 33873784.78 32205064.06 40223351.2 39830857.04 36009186.05 39732928.18 40364737.12 39285830.15 40627660.35 41350751.07 45641797.44 51221087.21 34980683.86 37573675.85 33479857.77 35219995.71 39080431.61 37529954.99 40579698.97 40167141.32 28700532.12 29850607.81 36573268.17 42114001.4 40429592.04 31635081.62 36995019.35 43851010.81 36750759.38 41361177.56 37428877.7 39455942.21 40027614.13 34261393.09 40144771.69 37923120.24 37607388.93 41069562.42 35975473.62 37805125.6 31122091.36 30885253.59 18473262.22 17586449.54 16075255.33 16828028.32 17651114.78 17822694.62 28992592.02 27140373.75 41422615.78 40786442.46 36009566.15 38880149.43 45558326.04 46431758.77 46862224.01 35707725.52 39545774.92 37750281.81 42610297.29 38414697.67 37284017.79 36939415.97 40201116.5 44658279.74 38415335.11 41159958.61 27528392.4 28055121.06 37998868.19 40348892.2 35376334.48 35790146.54 38017778.18 40408444.97 40082304.25 36458425.18 38098139.53 38056642.93 42612556.84 35501976.57 39455532.18 37514949.15 36817028.75 36537012.96 41788785.54 37851578.82 30090589.93 32657635.93 17647987.67 17556416.81 17677830 18101298.3 17044356.03 17194101.08 28363076.81 30405463.61 41981155.27 42083017 31748772.11 36640894.26 36790653.29 39963361.47 43885543.53 40512805.08 36063718.14 35527127.26 43569962.59 42901563.55 37647235.66 39439891.15 39878617.71 36947484.14 38001450.61 28473895.76 28319446.95 40532630.67 39601520.67 36427684.56 34314238.17 36244798.01 40373957.83 47183287.88 38431178.01 36711352.37 56137789.65 37666676.82 38245181.37 36585889.82 42428251.91 39631113.2 37011590.38 34265319.62 33143085.79 18283755.53 19453592.72 20071512.66 29066005.37 C14382;C14726;C15213 4-Hydroxy-2234556-heptachlorobiphenyl;2234556-Heptachloro-4-biphenylol;4-Hydroxy-PCB 187;2233455-Heptachloro-4-biphenylol;2234455-Heptachloro-3-biphenylol M+H-H2O;M+H-H2O;M+H-H2O Multiple NA;NA;NA 390.7983 55.4 4;4;4 391.0329_82.6 0 0 637378.8607 614653.6316 295575.4909 0 0 0 0 0 237126.0408 0 0 260890.1656 0 203600.3808 0 0 0 0 0 281053.6425 0 0 0 0 0 0 184029.28 0 0 0 157556.286 0 0 59584.55042 0 0 0 0 0 0 285571.0298 0 1087595.996 157880.2712 438870.3597 477010.7286 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303867.8705 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98462.04856 0 218864.9247 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206031.4742 0 0 0 0 0 0 0 0 0 342461.7789 254861.5194 376474.4905 0 0 543430.0332 0 0 0 235478.627 0 0 0 0 0 512299.1876 0 0 379569.2174 196426.6488 0 0 0 230754.3453 0 0 112949.4927 0 0 0 0 - - - - - 391.0329 82.6 4 391.1085_38.9 0 0 807181.8877 2647328.795 1930040.804 2211712.412 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 941202.1135 938746.4645 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1484235.113 1201528.236 0 0 1408342.352 1926349.947 570806.2327 495693.9578 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1112641.016 995265.6038 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 481408.0971 1645315.313 2399687.361 2170136.024 641490.7706 0 1567798.457 0 427233.9932 564141.1041 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2008061.484 2261537.876 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 579263.4 1054606.595 1161341.37 1188025.268 0 0 1402739.746 1199381.807 0 521879.446 0 0 1237644.596 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1852129.475 1596802.209 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2398068.872 1049906.661 1043284.98 0 390117.8951 C04684;C11235;C16698;C19770 m-Carboxyphenyl phenylacetamidomethylphosphonate;Diclobutrazol;N-Acetylmuramic acid 6-phosphate;N-Acetylmuramate 6-phosphate;MurNAc 6-phosphate;N-Acetyl-beta-muramate 6-phosphate M+ACN+H;M+ACN+Na;M+NH4;M+NH4 Multiple NA;NA;NA;NA 391.1085 38.9 4;4;4;4 391.1394_55.1 7138582.21 35569990.67 115268197.9 99558230.49 6524643.943 7544886.163 5382725.815 4887406.252 7034788.79 6707034.862 7047635.381 5416573.573 4470444.687 5848976.367 4189098.437 5656469.222 3624321.951 3821952.942 5597992.795 5103427.947 7199910.121 6492281.574 3861711.52 5829700.393 7223866.546 5750416.348 3374921.151 6655538.333 5830600.574 4450545.769 4747037.143 5518172.232 3613363.974 3610088.266 5283769.571 5894228.236 6982963.291 5252358.508 4969027.175 4607279.415 5319593.282 5433507.19 6773996.66 6506569.732 5652263.511 5467290.432 94362519.92 92575130.74 30121309.01 22685070.91 121148721.6 105147482.9 6813562.553 5029793.234 6191996.993 6513358.269 6091526.183 5795335.619 5820784.289 7167889.069 6166821.52 6316839.799 7171990.314 4836646.874 5222637.466 4621927.136 6782254.072 7417966.897 5949605.292 5796426.208 5301360.944 5922817.373 4738444.403 5518124.53 5610871.493 7590086.271 4988415.296 6462512.567 6024582.387 4930570.486 6332732.079 6416687.676 7082824.206 6126330.922 5982581.883 9069401.378 5700471.566 4828408.494 5929501.901 7682958.845 6102385.933 6371241.452 6787177.838 6849699.584 91068279.65 87155114.68 26302845.5 27727850.87 101775682.3 108020750 4755868.916 4706077.059 6451815.592 4681317.334 5383370.651 5798730.315 6684260.261 5823301.399 6603930.409 3281002.473 2349289.078 6287081.32 6192993.903 6821362.329 5509751.87 5712721.79 5019499.619 6873410.617 6762261.129 6088955.37 4304135.604 4172054.606 7676140.906 4545331.609 5729757.808 6658283.607 6372162.802 6109904.03 6885475.694 6763183.224 7171157.547 5317883.046 6670388.919 5953534.578 7826019.08 6211456.267 6714272.569 6512373.48 8947225.318 6094485.637 5581746.252 5902844.04 102690707.1 94428531.32 25469388.78 31342066.06 105211385 97570908.17 3277844.065 4058916.198 5756007.747 4653565.038 4532224.336 4731879.196 6058905.16 5128021.911 4853654.322 4675044.484 4965941.143 5722965.747 5636297.251 7791479.039 1840872.019 3783832.239 4479418.094 5299534.321 4947267.768 3095944.279 3281293.359 5630659.695 6748456.296 6338636.6 3662091.797 8461809.391 9712011.978 6520354.718 5996235.084 4912102.413 6300522.827 6770230.051 7223236.668 5834790.327 5084410.524 7727466.197 5864862.444 5214128.574 7488009.147 94057303.04 94984513.78 29712337.05 6722510.35 C07780;C07783;C10275;C10823 Chlorpheniramine maleate;Dexchlorpheniramine maleate;d-Chlorpheniramine maleate;Piceid;Polydatin;345-Trihydroxystilbene-3-beta-monoglucoside;Populin M+H;M+H;M+H;M+H Multiple NA;NA;InChIKey=HSTZMXCBWJGKHG-WMHONMIKNA-N;NA 391.1394 55.1 3;3;3;3 391.1517_58.2 0 0 0 0 1926709.46 2012088.21 0 0 0 0 0 550597.1782 3063803.817 1886542.473 426761.916 1001068.156 903695.8635 0 0 196062.6991 737011.2125 0 1242944.67 441506.6023 1767696.529 2075877.774 27684140.14 2076506.277 0 6771813.556 537145.6016 0 952348.2159 1099740.201 0 2173388.129 2387124.125 999930.1496 0 1272236.48 0 756804.7169 0 0 1405619.439 1686628.915 0 0 0 0 0 0 1299287.172 1479226.856 829463.2106 0 0 531880.9711 0 4086148.163 0 925484.0602 0 0 0 0 0 1042917.626 1428617.924 1775032.216 0 0 1318276.618 905844.5247 1637538.823 0 0 0 1218402.396 3143976.636 0 0 1104482.825 1808887.712 0 0 832017.3305 2117962.104 1016051.744 2048428.92 0 3131991.138 3024657.072 2769537.306 0 0 0 0 0 0 1410119.368 1453833.432 1718024.474 1630602.285 1847993.011 0 1343123.477 0 0 35266025.54 1241596.357 1434691.881 1326633.184 1295105.979 1278461.903 1173428.946 1509214.814 1395136.934 1173040.171 1378595.132 1426711.1 1446446.624 0 1525002.083 1652257.83 1388311.803 0 0 1685317.673 1583250.502 1205769.338 1921353.982 1986568.972 1461602.982 1658048.333 1744984.948 1567489.962 1363425.597 0 1538429.883 1694215.216 1652664.888 0 0 0 0 0 0 559626.4336 566036.8 5297779.481 0 240964.289 436622.0365 3292053.514 1185560.904 0 3727052.58 1211398.727 491360.2082 1444912.243 4994293.274 0 0 0 3774188.137 0 507860.7452 609832.1107 1407182.317 1606716.769 14389190.75 0 2356054.318 0 1374160.631 1768471.391 937751.2626 0 3033330.302 0 564792.4794 346695.7375 0 1057764.734 1993456.917 1504057.067 0 0 0 0 C04555;C07622;C09116;C09261;C09766;C15145;C18942 Dehydroepiandrosterone sulfate;3beta-Hydroxyandrost-5-en-17-one 3-sulfate;DHEA sulfate;Voriconazole;Vfend;Archangelicin;Disenecionyl cis-khellactone;Allamandin;44-Bis4-(acetyloxy)phenyl3-hexanone;44-Bis(4-hydroxyphenyl)-3-hexanone diacetate;Mecarbinzid M+Na;M+ACN+H;M+H-2H2O;M+H-2H2O;M+2ACN+H;M+Na;M+2ACN+H Multiple InChIKey=CZWCKYRVOZZJNM-USOAJAOKSA-N;InChIKey=BCEHBSKCWLPMDN-MGPLVRAMSA-N;InChIKey=RVGGCRQPGKFZDS-PVRNWPCDNA-N;NA;NA;NA;NA 391.1517 58.2 4;4;4;4;4;4;4 391.2296_31 0 0 0 16728411.63 0 0 0 3989011.559 22991095.6 6425096.079 6483075.007 0 12912529.54 1228086.819 3612613.728 1395117.058 458928.1126 4552619.867 4841786.664 2340222.652 5140073.122 3948809.94 0 6368992.747 0 0 18699572.96 6841917.204 7403567.3 0 9636328.65 4191907.309 13350330.66 10021175.2 4281678.739 5107206.835 4193316.566 3637604.378 2782439.999 6777374.031 3484801.449 5238878.867 1234661.989 1253305.973 0 0 0 0 16084675.24 0 0 25486362.42 0 0 4187009.51 2948061.364 3791309.676 4917838.325 0 4757671.187 3676288.968 3949673.056 5385955.316 4644508.704 3607034.214 5301539.811 7343088.752 4550479.715 13195659.88 5762511.699 5796575.892 4889291.999 0 0 6357808.104 9386850.603 6929111.094 4840247.676 5156080.464 6134449.459 4990536.723 4541219.744 5114346.287 8055837.115 4912874.505 43439905.43 5028686.577 12407507.89 4530971.624 4535992.254 4286833.272 4951106.353 0 0 0 0 0 0 0 0 0 0 2598927.798 11325927.26 7350999.944 2092546.171 5960524.493 7549474.023 5926633.074 7037677.188 7882769.686 7584368.066 3449269.375 3472015.656 13208526.42 3334193.345 3068940.676 3935223.391 4928875.728 2552056.669 0 0 3250167.804 2735574.859 6977753.921 9222081.108 2426414.275 7953993.015 4921391.612 11098341.68 9696420.99 10586762.78 17539724.33 7347134.304 6065426.18 2289476.69 4794905.416 6135214.265 3413032.005 4851298.874 0 0 0 32240950.09 0 0 0 0 0 0 4154723.411 1076511.603 1996221.674 846826.5336 5102896.408 4860562.555 0 2738681.943 5119092.759 13771316.85 6632067.828 11153890.45 0 1541136.744 8172099.389 4414827.763 5658194.753 0 0 8380391.07 1805731.092 4261176.921 3761828.163 14516503.78 6413292.625 13517437.88 6735816.16 11352736.07 20311040.48 2015303.274 7915968.949 5480925.238 6428470.93 3524934.09 4930819.518 0 0 0 0 0 0 C13707;C15310;C17450;C17451 RU-0211;Lubiprostone;6alpha-Fluoro-17-hydroxypregn-4-ene-320-dione acetate;Rehmaionoside A;Rehmaionoside B M+H;M+H;M+H;M+H Multiple InChIKey=WGFOBBZOWHGYQH-DKYLXPRQSA-N;NA;NA;NA 391.2296 31 3;3;3;3 391.2773_23.8 0 17692560.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3536770.071 0 0 0 2468011.951 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5194431.084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114886.9836 0 0 0 0 C11689;C15370 Curacin A;Androsta-516-dieno1716-bquinolin-3beta-ol;1617-(32-Quinolino)androst-5-en-3beta-ol M+NH4;M+NH4 Multiple NA;NA 391.2773 23.8 4;4 391.284_194.7 0 50899184.41 0 0 275523761 0 0 195464576.5 226168947.4 0 0 169455990.7 167407082.5 167058253.4 180659678.5 0 71176629.22 192771420.6 0 0 120441747.9 0 83459660.07 181959806 0 0 0 83352852.84 0 140048215.2 0 116518899.1 0 79960004.05 57864879.8 86971517.72 130794210.5 82464245 50115012.42 0 0 81950471.76 0 0 80843092.88 97172676.8 203276290.7 0 160716046.2 222749333.3 0 0 94011025.1 97353784.97 144726178.3 13940928.73 101092296.5 50936442.22 0 59895063.33 18403270.02 53727922.1 66208817.77 68392110.84 55319431.28 31209435.86 0 77183567.2 66312162.57 45285527.13 11790182.63 60581990.06 37904524.86 61744220.68 87340697.75 81965189.64 14004005.76 64387207.75 67014656.17 61380183.04 38418663.51 54514783.42 43357701.96 38244955.6 34568633.06 13009800.87 56276015.52 58275436.51 89832340.78 48249941.35 12458949.73 45898397.1 68722797.13 12436840.21 0 0 354267444.8 0 0 0 339008366.2 24096182.66 151648901.2 128338872.8 83298451.13 53986908.9 124198394.2 63243614.5 123130560.7 43295193.96 18710678.17 111842503.5 19815099.49 96991639.74 25606722.32 51669755.34 95938481.13 57223493.97 99336873.2 66995748.49 116727915.9 32780866.6 23433256.04 74935963.21 19289251.53 37442802.13 61406927.64 36877271.09 103755885 21342300.95 42769984.07 21508446.56 68221380.3 21203839.18 38685220.91 22796990.15 68060134.77 77937982.85 54049447.86 36387360.67 78550316.41 42969719.1 0 0 206326783.1 151096258.2 0 0 326931894.8 0 101413417 131440517.4 121104643.5 99119583.13 0 0 0 0 7982116.635 0 102132072.5 0 0 130989079.5 0 219133579.4 128433155.4 0 120442394.1 97789937.7 130294448.8 90262148.18 65833852.23 107669917.4 136071729.6 0 50284457.51 96637452.46 0 62008898.3 71930256.09 0 0 136913975.1 0 0 0 0 0 300174479.7 196442660.1 C03690;C11637;C14227;C14577;C15375 Bis(2-ethylhexyl)phthalate;Di(2-ethylhexyl)phthalate;Dioctyl phthalate;DEHP;3alpha12alpha-Dihydroxy-5beta-chol-6-enoate;Di-n-octyl phthalate;Bis(n-octyl) phthalate;Dioctyl 12-benzenedicarboxylate;Diisooctyl phthalate;Apocholic acid;3alpha12alpha-Dihydroxy-5beta-chol-8(14)-en-24-oic acid M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA 391.284 194.7 3;3;3;3;3 391.3245_26.3 16780261.81 0 0 0 0 5782272.295 14246807.95 15021707.82 13537158.65 15581576.19 13064939.52 13266044.03 13541269.55 12862971.99 16741959.03 16065456.29 16373391.54 15962455.61 13594340.64 16083537.78 11513172.84 12608251.35 17241714.14 12324031.47 6113234.582 6233545.916 15172225.31 9914317.849 15150270.6 4799357.275 15203179.7 16273881.49 17656013.33 14974366.83 13407155.03 4991818.282 15462276.6 13812595.77 19140026.45 15021806.35 10713398.98 10645546.89 10487308.79 9119785.82 6254979.7 6439021.73 0 0 0 0 0 0 6653660.714 5911485.434 9592051.78 16217236.63 13934488.29 11097051.05 9766208.177 10490731.19 12557428.41 9953567.797 10829264.45 15742238.21 12505966.46 14576961.47 14984502.2 20718660.12 12963320.16 14644622.48 11718510.13 12243336.63 6655823.078 6378631.73 14621762.61 16419374.14 13198674.36 19552998.79 12801398.59 7995205.592 16687867.45 16345442.62 11067296.85 10873983.53 13145492.39 13243173.39 14391814.64 14663979.04 13875622.08 14689381.57 17401296.32 16101792.94 6515530.868 5824536.859 0 0 0 0 0 0 5770085.755 5910044.595 13135725.38 12848973.99 18348106.69 15689240.19 11233876.91 12058295.26 9491266.021 14287870.74 9393516.797 12948167.32 11190055.69 11903720.15 13374416.67 12355332.55 15372746 10071525.05 11401650.33 14859760.46 6435301.377 5488597.135 12028818.72 14748191.81 14870438.97 8653100.378 14731975.55 14169205.51 16067315.19 16223531.93 16779489.56 15315481.02 13293340.71 12887189.21 14894646.45 11724564.31 15639038.87 16496055.78 16186826.65 15382246.67 5035031.83 4937108.811 0 0 0 0 0 0 7011534.161 7730335.681 12591290.22 13770745.77 11587300.65 17094049.5 13891932.42 15737753.08 5990989.523 5002161.732 11921498.08 15824342.53 10594377.34 11120799.51 13870432 14153628.95 7117700.38 14130967.75 13587823.96 7351421.817 6917407.403 12570050.53 14526499.02 9765861.695 13973624.45 10856816.65 13963435.49 15095175.83 12721213.99 11789301.64 22213880.48 12460730.92 11882930.05 11666108.35 14568790.42 19497754.33 17429794.65 6942058.566 7592704.061 0 0 0 18142612.63 - - - - - 391.3245 26.3 4 391.4249_13.7 3586963.985 35629476 117252780.1 115018608.7 1600709.515 1553125.889 1484230.892 8723966.865 1505941.04 1488461.379 0 1449028.213 1503117.304 1410549.615 1526755.458 1470314.64 7891801.366 1382573.205 1412210.599 1442514.433 1391706.375 1410329.121 1435998.095 0 1414831.908 1420382.484 1387282.736 1390326.806 1378262.451 1383397.301 0 1376223.797 1371370.681 1385855.198 1345520.067 1404702.915 1371292.013 1374555.458 1366554.66 1402565.926 1378729.023 1436487.692 1378737.657 1389981.914 1392104.033 1423524.729 100089583.6 96284155.72 35312324.74 20185763.79 99099987.03 84827251.72 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 71610833.64 69709313.96 19042160.32 28685626.6 113074491.5 103802518.2 1703883.652 1535213.903 1440309.62 1444103.307 1438723.251 5944077.765 4422006.089 5483117.115 1494991.372 1449742.924 4900706.734 5520939.382 1452664.729 1406018.025 1440759.713 1449820.586 1439375.264 1459863.447 1421358.793 0 3813818.248 3537113.872 1448816.507 1420843.12 1413901.892 1425120.034 1437997.029 0 1478541.596 1429701.727 1414103.122 1401983.76 1451530.868 1430590.867 1433936.359 0 0 1439124.158 1412861.916 0 1470094.595 0 105237334.1 100343878.3 23355910.76 33510854.32 110166488.4 109978491 1423121.617 1265143.978 1166791.573 1200574.333 1217240.239 11089488.97 1159125.064 5304680.53 1208979.117 1162441.419 1209832.18 1129252.557 1166272.534 1135808.624 1124144.879 6653284.375 0 1144208.952 1129989.05 1155544.02 1205569.007 1127649.635 1174731.86 1134970.177 1113967.13 1135086.569 0 0 1116511.344 1119176.406 1141729.439 1121206.395 1113291.774 1127290.835 1134024.608 1140827.895 1129144.9 0 1146873.835 96491616.62 99764722.94 32021156.02 3640170.78 C13834 Tridecane 2M+Na Unique InChIKey=IIYFAKIEWZDVMP-UHFFFAOYSA-N 391.4249 13.7 4 391.7728_118.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 672568.7169 876047.7908 1187802.478 0 620390.068 670891.4943 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1403477.994 1237922.014 978107.7761 306832.3496 1176908.584 868467.0261 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1456212.744 946549.3717 1087467.723 792330.325 671903.9197 820888.4644 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 846067.7925 801832.8656 1025353.33 776593.9269 - - - - - 391.7728 118.1 4 391.7813_120.6 0 752450.353 975245.6328 755004.6663 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1495360.02 2050967.086 2178267.73 422221.3347 1132586.836 1394642.628 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2058101.105 1782856.744 763454.2348 866062.7039 1417220.23 1382144.1 0 1209530.389 0 865741.9762 0 0 0 0 0 870943.0606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1623224.778 1457299.416 1315393.025 1229099.92 1296587.362 1439981.988 0 0 0 0 846537.6823 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 957029.6584 0 0 0 0 0 0 0 0 0 0 0 0 1537855.727 1388748.78 1543319.759 1779475.779 - - - - - 391.7813 120.6 4 391.7833_60.8 0 4037289.008 783753.7901 478654.0088 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 910752.3506 727891.4281 5370492.402 4010991.829 868459.1134 373514.0909 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1241446.415 1986257.068 5308255.123 4706683.357 838930.7884 858069.6719 0 0 0 0 0 0 0 0 0 645997.5553 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1177224.97 878933.111 5812946.252 4888037.844 1302519.231 827819.1361 0 0 0 0 930500.6702 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1190375.481 802158.9247 5983444.992 456206.5499 - - - - - 391.7833 60.8 4 391.8598_51.2 859202.8148 1698146.484 350348.2572 2019254.201 0 0 0 0 0 1353026.25 2633585.313 197736.7028 602809.3899 689505.5788 1173726.497 1090067.301 742462.5737 0 0 240432.3942 977686.4146 0 299709.1442 289451.3517 0 0 1471276.21 1008994.737 322690.3913 0 685614.78 895474.3793 401216.8603 716654.3533 472578.3866 3775202.963 579657.0626 2225967.009 305287.4453 0 0 862242.3617 0 472194.0945 530691.408 0 401842.4522 441802.4557 1854755.124 464964.5289 660077.305 694756.6896 0 0 402959.5594 1024901.761 2055619.139 1405118.651 389793.7064 275143.054 0 526456.2203 0 0 138594.3895 0 336743.3803 2244183.925 269430.5971 1174915.589 445159.6069 0 912350.2822 0 262337.3474 181932.5829 0 0 1563290.698 2943565.941 1089270.626 1690831.532 968282.8223 3293755.453 351630.7052 2351972.677 1399251.671 776338.5348 258126.833 861437.0216 165295.9756 2573937.911 0 449861.6724 671269.3056 732435.4399 382479.1891 2250052.938 626027.9763 355397.6626 0 0 505991.0131 982542.815 2916460.699 866277.6369 0 0 0 813096.0307 3011863.927 621596.4648 0 616744.1158 1344610.628 653930.7172 486196.3311 2562165.807 1950497.561 2810151.103 0 81066.37777 572328.7052 849218.6878 478202.7307 1624937.257 283176.7719 186268.0961 824914.1654 1026856.34 0 561792.4485 629773.8926 378305.2704 727768.0459 265445.2343 609838.4497 2126659.391 218312.5892 0 221003.6658 0 561928.5848 594831.3725 1902290.566 1090815.978 1454273.143 2247394.952 100885.6707 90389.22874 0 445669.0601 524763.1111 247514.1593 279570.7919 656752.8043 0 1336895.613 679193.1235 1502057.106 0 802829.6272 0 0 0 583345.1362 639491.378 0 0 697627.2091 563051.24 573866.4221 233673.4824 275086.4481 403621.5732 1713119.291 0 204102.5154 658457.2608 519298.4512 861457.096 1391754.846 353417.2561 0 1318736.937 0 275932.3353 385703.221 2013013.165 3714146.956 3895113.141 C19149 TCA-ethadyl M+ACN+H Unique NA 391.8598 51.2 4 391.8751_59.4 0 2588876.86 1526055.8 1106174.063 315114.775 0 693048.8488 255284.85 0 0 1230033.014 0 0 0 0 0 0 839060.6936 0 0 0 929768.4917 0 120336.7041 0 97843.43425 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 715795.8069 745255.0937 2034004.058 1829922.768 766763.8224 914399.6967 0 0 0 0 0 0 0 0 0 0 1900215.356 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1500532.3 604035.7827 2211649.212 0 437211.6528 3042814.724 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232014.0196 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317945.7602 301088.8033 1539384.753 995297.4781 1322286.913 1378541.434 237197.9167 127059.7072 0 177970.8759 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148292.2194 0 0 0 0 0 0 0 0 0 1135910.973 0 0 0 0 0 514236.5119 0 0 1729627.497 1477127.27 2018593.975 1713754.269 C14197;C14198;C14203;C14728;C14730 223366-Hexachloro-4-biphenylol;4-Hydroxy-PCB 136;223466-Hexachloro-4-biphenylol;223355-Hexachloro-6-biphenylol;223345-Hexachloro-4-biphenylol;223455-Hexachloro-4-biphenylol M+NH4;M+NH4;M+NH4;M+NH4;M+NH4 Multiple NA;NA;NA;NA;NA 391.8751 59.4 4;4;4;4;4 391.908_20.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1138725.101 0 0 0 0 28902.93265 0 0 0 0 0 8922.19374 0 15740.7265 363213.8676 1176120.671 717298.818 38560.21626 0 25621.97408 29061.74844 0 0 0 151353.7668 84767.88352 710130.5558 92979.29608 63238.78583 67734.58109 51889.81856 32384.25776 0 595091.9677 60001.76241 68702.89155 57430.8298 257486.2503 1166504.461 1326052.916 67467.3185 62764.95882 1929527.069 47527.17792 852234.1682 48050.10371 0 55636.57943 930203.9758 0 0 597504.0046 62221.85328 39515.02058 22406.24268 33125.98294 44233.68693 0 37925.85865 41120.8758 0 48517.72186 57251.47496 847330.7674 65488.17832 48347.94243 0 808947.0574 41457.6097 0 0 30591.72645 1358136.182 48775.78094 887360.575 0 1155941.457 438695.7017 0 44743.3077 61197.78726 37269.34054 48759.53748 1671946.189 0 506669.6209 43238.31621 0 0 594201.2259 27052.63054 0 0 0 0 0 652832.333 33235.87858 32235.84668 18439.644 54327.79415 0 0 0 0 131441.2386 0 113920.8056 231410.0017 519641.7915 203567.1368 145072.198 185718.4562 263592.161 213240.0205 183400.7502 0 0 0 0 1374503.193 241415.9091 178606.4248 0 0 195501.6242 0 219595.2589 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 391.908 20.6 4 391.952_69.5 4566637.358 2219926.802 1111316.723 1693816.398 589611.8953 577764.0797 897339.5908 0 0 413019.1995 0 577924.3877 0 0 0 0 0 0 0 342737.93 0 0 556399.3811 253244.2074 574343.8356 545666.4038 0 0 0 0 712242.4029 0 367723.513 1100133.624 0 0 555741.9822 0 0 0 0 0 0 0 667533.4913 0 1686030.74 959777.6812 1721012.258 2701141.029 2453868.793 2471776.623 439759.1663 117557.3468 0 0 0 0 0 0 571184.7338 2425074.705 752940.6718 0 0 0 0 119691.1457 0 0 812286.8394 0 134314.7142 57829.95018 0 0 0 0 0 0 1347508.996 0 694058.619 0 317741.0139 0 4407053.585 0 0 0 0 0 329158.4638 245834.1608 2146056.565 2629265.794 2756169.912 2392905.306 1613230.01 2531405.309 0 45413.54425 0 0 0 0 0 0 0 0 0 986741.8586 0 0 0 0 0 0 0 0 233945.0523 0 0 0 0 0 0 1699380.2 0 512325.9634 0 0 0 0 0 432525.3897 736694.2579 0 0 0 529583.0265 234572.3893 2710527.609 2515419.017 3352836.429 1442349.997 2363592.58 1389280.08 246381.3482 436032.2345 462340.0372 603343.3323 0 0 0 0 0 656854.3907 1010855.823 0 1719504.785 0 0 0 0 211632.155 0 274129.7276 274426.2469 0 0 1673897.895 365528.3919 163161.9234 152094.7573 0 1906634.756 0 0 0 1900660.345 1581031.436 0 0 358279.8515 425777.4859 355245.045 2696682.76 1445877.12 881425.9346 4645999.138 - - - - - 391.952 69.5 4 391.9972_79 0 1514813.854 0 536129.4225 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364991.433 559539.1566 2649877.112 1201651.245 744775.413 719112.4533 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 679887.5007 709111.9055 1213069.396 1604289.089 404493.5254 421089.9176 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354647.4734 232737.1624 1662694.433 1614503.726 551613.7118 448646.1473 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 707886.73 446890.2669 1964643.93 0 - - - - - 391.9972 79 4 392.0677_90.1 0 0 0 0 799927.6012 806254.2425 0 0 0 0 0 1459527.821 388678.8445 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 465778.6434 0 863312.7108 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263072.0307 0 0 0 0 0 0 374523.8668 0 0 0 0 0 861631.2758 0 0 0 168894.8291 0 253300.0764 0 0 0 0 0 90913.33652 0 0 785983.4105 0 0 0 0 0 0 0 0 0 0 0 733693.3196 0 0 776651.5136 365295.6989 0 0 0 0 482626.3314 0 0 0 0 0 0 0 0 0 0 0 720775.6016 752282.7241 0 0 0 0 0 0 0 0 0 446045.5137 194262.2288 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274204.1849 329382.8069 0 0 0 0 1008838.659 0 0 0 0 569468.811 165105.0268 0 713984.9444 748990.4183 0 0 C08408 Glucoconringiin;2-Hydroxy-2-methylpropyl glucosinolate M+H Unique NA 392.0677 90.1 3 392.1155_102.3 0 1320104.641 750408.3844 1802182.03 0 702841.5026 0 0 0 0 845761.9666 0 0 0 0 0 1020653.407 0 0 0 393415.6002 708026.8366 338767.6256 0 849377.7693 755429.2047 0 789750.2778 209004.0629 0 0 0 0 0 0 0 0 155164.1893 195151.3033 0 467134.5713 349899.0241 619225.5697 0 414755.7199 866830.9303 646101.0528 1468220.24 972443.1712 1042265.899 2094592.884 1998374.991 369408.4955 308132.0616 322707.6116 252831.2636 284137.4361 378703.3105 283409.9112 0 0 301185.5018 338693.4508 236482.5526 279945.8729 382314.2122 0 321889.7863 0 0 0 288156.5267 320942.2447 384863.1102 246180.8801 372882.7775 0 255967.7264 251041.401 263706.2796 346433.0061 0 0 299984.5401 330145.98 0 283071.8694 293644.1397 312822.5594 390860.7923 323335.5945 357990.7865 523091.7229 458761.3324 2043169.546 2131684.85 730462.3666 1658399.541 1718364.815 1925600.557 331186.161 311673.962 168961.0511 0 0 322894.1641 0 291634.9694 126870.9146 0 139290.7807 200894.7833 0 145773.5919 220780.4056 355402.2013 275518.1713 372614.4714 317735.005 306466.4579 392386.7332 310184.8533 0 172800.1007 0 0 301245.6172 294070.9727 0 0 211824.082 157448.9037 176186.5412 232417.5832 0 311418.4838 222867.1582 231933.925 396101.3777 433264.0775 395495.8152 569240.9912 1646144.923 1714569.734 1486742.784 1480529.474 1193238.831 722672.0074 180307.6149 284876.6716 169096.6849 0 260797.0971 0 452078.0173 383898.3836 0 0 128269.3395 0 145948.4369 272780.3979 0 2235559.35 0 0 283999.9642 232903.9859 374547.0722 177929.3479 310000.5454 187776.8999 157675.4479 0 0 892706.0794 1362591.798 504921.3415 308824.133 1078963.439 90091.95646 244042.5572 307562.7575 530016.2719 212858.2922 183956.3606 127895.175 823307.085 795930.288 1708281.98 0 C05995;C10295;C10332;C10358;C12377;C13179;C20336 7-Hydroxy-6-methyl-8-ribityl lumazine;Alteichin;Alterperylenol;Diospyrin;Isodiospyrin;Tetracenomycin B1;Fleroxacin;Alphazurine FG M+ACN+Na;M+ACN+H;M+NH4;M+NH4;M+ACN+H;M+Na;M+2H Multiple InChIKey=COXMGTTXHPRZBO-BBVRLYRLSA-N;NA;NA;NA;NA;NA;NA 392.1155 102.3 4;4;4;4;4;4;4 392.1392_109.9 0 0 0 0 208788.627 315578.3147 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244036.8898 16578.183 0 889301.2614 552908.5952 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 596036.6854 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 87610.36142 0 0 0 0 0 0 0 0 1090110.104 0 0 0 0 0 0 0 0 0 366075.5573 390243.2725 0 0 0 0 0 0 212078.5958 196649.5629 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259847.589 165108.2766 0 0 0 0 0 0 0 208809.0424 0 0 0 0 0 0 0 0 534074.1842 0 328662.5328 391800.6727 0 0 0 0 0 0 293756.6768 76140.80022 596968.1351 0 0 0 0 0 0 2022717.837 0 0 1069337.503 0 0 0 0 0 0 253347.9057 117479.1436 1394118.866 0 0 0 0 0 0 0 0 621695.1905 0 674780.2666 0 0 0 160550.6314 180967.9373 645369.5033 0 0 0 0 C11268;C11366 Biapenem;SN-38 carboxylate form M+ACN+H;M+H-H2O Multiple NA;NA 392.1392 109.9 4;4 392.1456_24.8 0 5327176.129 20177923.83 19580530.04 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17195328.82 15267167.4 4808797.458 5373343.581 23424047.28 22878152.77 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8779302.781 8579162.373 6014004.287 5136610.398 20909909.41 20323918.95 416819.7741 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1077192.137 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19182197.07 18967544.31 4493094.477 5924458.55 21061563.19 21355005.69 0 0 2720527.037 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17185671.66 19533209.55 5594605.271 0 C02134;C06534;C07743;C08494;C08565;C09258;C09272;C09444;C12255;C12257;C12262;C17482 Allocryptopine;Heroin;Diamorphine;Diacetylmorphine;Moricizine;Isotan B;Portulacaxanthin II;Decursin;Libanorin;Fumaricine;7-Deoxypancratistatin;Homochelidonine;(-)-Homochelidonine;44-Disubstituted cyclohexenone;(-)-Deltoin M+Na;M+Na;M+H-2H2O;M+2ACN+H;M+NH4;M+ACN+Na;M+ACN+Na;M+Na;M+2ACN+H;M+Na;M+2Na-H;M+ACN+Na Multiple NA;NA;InChIKey=FUBVWMNBEHXPSU-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA 392.1456 24.8 4;4;4;4;4;4;4;4;4;4;4;4 392.2304_173.7 423350.0554 0 333923.6247 0 1100213.733 1049016.728 1336046.413 1256383.282 0 894433.4209 1303973.469 1799863.742 1227147.183 2080908.9 1213183.878 2026032.454 1829234.912 1462651.728 1607617.361 1924480.404 916820.9025 1925586.907 2065706.82 1866355.418 2210868.699 1079499.996 0 1241376.303 760489.3207 2737851.453 2376952.642 1496394.983 0 2247661.451 1964994.186 1361233.475 2075010.603 2262499.784 1545054.662 1111631.827 1328967.083 0 1397928.931 1709198.919 1695947.845 1604728.244 0 1748101.658 0 2296412.789 0 0 1028327.902 1674099.37 1847385.804 1555266.508 1213280.836 2145043.835 2506116.291 936998.0628 1966986.729 1990725.627 1809133.311 1965844.201 2197628.841 1673832.871 2376320.419 2101586.756 0 1434143.123 2755205.932 1165615.125 861749.3796 2226478.708 829851.8591 1791964.977 2115835.903 733840.5239 2196666.712 2374263.936 1117650.799 2122237.342 2190256.048 1526946.222 1408542.834 0 2064742.607 0 1152918.505 1648736.879 487676.5625 1186178.586 1134919.924 1064960.218 955411.4249 908114.5418 0 0 0 679566.1486 1484396.2 1698091.218 1725289.834 1588382.493 950175.9917 1646140.774 2011005.964 2130505.491 2418847.611 1411308.998 1505771.651 1926942.89 1574387.188 1809751.826 1936530.035 690780.3495 1347793.248 2172336.657 2161547.286 1782322.911 1758855.062 1963744.71 1795026.937 1051973.898 3438789.511 570088.0872 2272257.866 2299653.933 1579673.111 2597218.225 1229862.928 767825.6981 0 1932958.761 1796994.514 1257394.584 160459.5265 1608855.362 1801217.632 999082.1853 216670.6811 1638050.388 0 0 0 0 320201.3006 0 1215351.994 1970523.281 0 1077659.192 1290189.909 3159307.841 1057830.446 1289621.933 2279886.854 2674172.359 2373838.061 1294861.591 0 1770315.583 1863127.572 0 0 1462935.726 2131458.517 1509109.303 2074297.621 1927800.729 1856710.893 2285104.343 2026795.112 1782827.383 1472578.711 2599689.371 1426008.438 2337107.721 2211600.961 2055591.993 1601091.496 1043026.209 1486164.391 1813586.277 1279901.475 1271227.361 1808439.96 0 0 0 1754313.557 C19063 Isopropalin M+2ACN+H Unique NA 392.2304 173.7 4 392.2747_29.9 0 0 6393466.071 0 0 0 1804250.148 0 0 3621025.613 0 3296826.351 0 0 834402.5034 844896.651 2565998.103 5499909.448 1159157.637 3586921.877 1288927.464 0 0 2524203.342 0 0 2305645.764 3229642.966 1746668.84 0 1531773.539 2406714.971 0 4811202.302 0 11831449.58 4988088.861 8594586.191 1743168.327 4880034.469 1020364.311 0 0 922791.3925 0 0 0 0 0 2023094.216 10880409.84 0 0 0 4147874.909 1534257.323 0 1543441.724 2449681.065 744408.5342 2139573.984 1144194.678 1730403.358 423325.3733 1251860.465 1550592.734 1371278.384 1496390.847 1824114.47 1197365.952 1933201.513 2977111.478 0 0 1765963.801 1908280.036 1755013.891 4125864.701 11599612.85 5635147.025 1698132.219 7984684.218 1808300.312 2064667.76 3896650.299 11053015.69 3993073.074 2834464.314 796356.966 0 3354512.472 10246585.02 0 0 0 12756040 5610270.274 2872057.285 7769659.247 6283316.515 0 0 1672831.473 4499878.295 0 1644590.512 5182400.109 2809718.943 3028341.917 1960956.43 2317601.881 1837955.559 2024171.372 2242654.338 12850940.09 4383338.521 1987470.146 2195392.723 6300842.912 4454212.251 0 0 0 3609129.718 2342319.538 4970513.368 1776118.079 0 3394722.946 2397250.893 1884615.828 1995820.88 14661704.81 2006380.078 3497030.685 3927876.73 4324128.103 3041522.7 2544892.274 3501640.244 0 0 0 0 0 0 0 0 0 0 1952649.34 319174.6864 2951941.853 1519838.494 2173379.073 4795427.077 0 0 2586353.782 1721748.449 1971872.502 2616153.044 0 0 9482857.471 4113973.774 5198465.583 0 0 2326168.039 3744825.776 106777.1852 1057995.105 3598933.057 1687060.517 9595667.785 1536704.762 1335497.225 0 3650857.044 3734109.727 1667485.367 1670106.363 9738495.407 0 0 0 0 0 0 0 - - - - - 392.2747 29.9 4 392.2875_168.3 0 92989663.23 427713736.1 381740067.7 0 2214808.062 45563552.7 29593814.23 31090471.87 0 1576339.688 29747660.01 23260805.39 42983992.37 4629777.063 2328680.387 26328098.82 54120245.36 32952234.72 0 13424076.53 0 0 0 0 25388780.53 42617588.52 25710103.49 0 0 4856679.292 0 48805193.09 33326776.52 2122844.586 17467262.44 31275473.72 14510798.18 1190661.495 37204924.5 318390.656 23754034.45 342761.9285 5884230.284 1287880.801 0 0 526167332.7 58670483.95 51637642.39 339498361.1 254513958.3 31370022.48 23306595.45 18970025.02 4533096.687 25724867.58 23652438.53 18712834.72 7347357.941 52526179.77 22565411.34 22741504.01 8238760.575 23032342.45 21169642.55 10682027.89 9862156.397 19531888.68 14914814.43 4957128.737 5457394.164 16367508.17 15045748.88 12904232.82 16509767.38 20088532.6 5649592.201 4761161.779 9776049.062 8405240.146 4420080.589 8166123.859 14188791.44 8157139.093 10311059.02 11588981.7 4485589.819 12952835.56 15044678.6 14250769.84 7941322.2 4512748.678 4537074.228 413250495.6 383231888.7 66854982.04 87756679.2 429793847.1 497649490.4 36550322.28 2057240.115 18154674.04 10499704.14 19578495.38 21395993.1 2460659.176 7154572.75 17322816.89 25456414.44 16963133.87 2341177.866 2550577.65 11197333.22 11976698.13 9134992.918 4910590.113 15479060.04 13689467.39 14261111.92 27696457.76 17778599.34 6953937.961 10766981.37 2777142.526 8767115.408 10189917.8 1672412.259 31392925.85 11857586.46 30438045.96 3746806.377 11080307.79 2538419.677 11123621.77 2910922.837 3142063.989 4437024.206 8349562.379 20552081.46 12797177.83 5865142.819 378980903.5 315528585.3 34131709.17 57973197.27 385911027.4 473475569.3 2672823.962 1768434.387 1660038.369 33407622.17 16659797.06 5998745.874 4857872.136 21184842.22 10021654.77 25907058.93 15318046.64 7604754.659 6592503.213 1127457.449 20671518.77 1690852.677 14770866.57 1109637.197 15626926.98 16004934.05 24855567.67 3757159.995 13567002.31 1345741.974 2208250.479 20288656.17 8008143.764 3362939.246 12356289.65 7328786.309 1081556.711 1228265.445 1665987.1 6649496.36 7345183.052 2991219.469 8933837.637 8562056.103 1833634.896 348139571.2 434340598.3 62048793.26 47085585.22 - - - - - 392.2875 168.3 4 392.3367_26.7 4150857.694 0 24608028.24 0 952510.8708 1825379.925 2088073.906 2727324.81 1777058.757 2928770.951 2179753.347 4400845.564 0 9034195.509 4271020.24 5897709.178 5294011.996 2150788.403 4907790.043 3602560.439 7228568.448 0 2426318.789 2625241.38 0 1307058.248 3189309.563 3256726.889 1982913.356 0 3693280.36 2524854.869 2681913.738 1763133.753 2576712.125 0 6242725.975 3701563.459 2702160.351 2586563.238 2379800.404 0 3694229.485 5081697.699 841094.7244 2040272.002 0 0 0 5454796.144 15175668.6 0 1244494.013 1237514.735 0 2307768.565 1832874.207 1755938.566 6863596.227 0 4106119.37 0 6197797.563 2125258.49 1889159.484 3685835.836 6735581.138 4041296.346 4645626.896 2695573.515 0 0 1922642.974 3080791.367 3689373.948 4463732.915 15377461.38 3685492.862 3009737.106 1601729.291 5925370.519 6157787.604 2872853.451 2475059.484 3040981.451 2251179.268 4198364.522 2157540.837 2948740.692 4421431.09 4563512.08 3335928.522 2030814.318 2180472.375 0 0 0 0 16963269.94 18059717.97 0 0 886029.7843 797522.2415 3205767.888 1942419.831 1929659.906 0 0 7533850.462 3670999.716 0 0 4397024.597 8245889.233 5825572.367 6502584.062 0 4724967.782 5204359.602 794648.7994 2246576.441 0 0 2181814.398 996398.6957 5488953.229 1152289.193 3403508.043 4840202.205 2037139.166 6097031.416 2470879.542 0 0 5427116.018 2407875.456 5174613.766 4146179.364 6735926.165 385783.9587 1123304.635 0 0 5338674.785 0 18663385.88 0 562813.3839 1726481.536 2142208.628 1334636.56 0 3667928.927 3075213.889 2911027.708 0 0 0 3326288.783 2127397.181 2749137.214 1372305.474 0 0 4402437.828 5068315.945 2396879.088 1759484.363 0 1815733.179 0 2597159.417 9945672.147 6289838.608 2805831.545 6334634.364 7720921.82 2443069.597 2800780.063 0 3525696.848 2106058.877 6786433.017 1773105.918 2127090.151 1467827.335 17950219.8 0 0 2496652.798 - - - - - 392.3367 26.7 4 392.4293_24.8 965742.6589 7407783.05 20488983.7 20727390.51 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9259953.37 0 0 0 0 0 0 0 0 0 0 18484015.75 15705986.54 6315336.96 4577755.623 22103894.99 20594649.16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15311032.66 15873438.97 4360039.043 4007466.182 19589147.61 20477780.38 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17725552.06 18651577.09 4226782.952 6159052.675 20269450.6 20746957.15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17375028.69 19443989.49 6141208.72 1867572.741 - - - - - 392.4293 24.8 4 392.6514_55.6 0 2947899.296 762955.763 1178645.082 0 1073471.395 0 0 0 0 1091208.766 0 0 0 0 0 0 0 851556.3923 4755388.022 0 0 0 0 0 0 0 0 0 0 0 0 541094.8282 0 0 0 0 0 0 0 902234.0194 0 0 0 0 0 2116089.052 1848688.913 4510237.087 4949121.216 1137461.735 2654658.956 0 0 0 0 155816.4524 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1019236.868 0 0 0 0 0 365131.2146 0 0 0 0 0 0 0 507680.5353 0 0 0 0 0 3347483.432 0 6510956.731 5755848.442 1249877.249 1149980.773 0 0 0 0 862571.4337 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1020937.964 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5077661.219 6602872.514 1664566.064 2477515.009 0 0 0 0 0 0 0 560795.6039 0 0 0 0 844266.7645 900661.4922 0 0 0 0 0 0 0 0 0 0 0 504018.5338 0 0 0 0 0 0 0 0 0 0 0 0 0 1502820.683 1414245.67 6155584.503 0 - - - - - 392.6514 55.6 4 392.7046_55.2 6614274.284 21345034.64 16357838.6 16608323.64 11554135.91 11749457.36 9553478.183 11265859.16 9603066.842 11747309.74 12169435.79 10872473.04 9775807.637 9502254.42 10737202.36 11725280.57 11616608.33 10419792.54 11688472.73 8938149.626 9494453.671 13631145.2 9148771.338 12633940.46 12325770.65 12455021.52 9601235.654 9952374.05 12281854.97 12059255.53 10471292.29 10959402.16 8953784.95 10686546.76 12295800.53 9249688.543 9187539.049 10467608.1 10656479.33 10750616.78 11075965.84 13268331.66 14473600.18 12378256.22 12493329.9 13035138.61 18127462.9 18315103.46 22831988.76 22349168 17134413.87 16266132.71 8298789.906 8285286.406 12950491.6 12504304.56 11951051.93 12104858.12 11305072.59 7561118.816 12898109.06 12712579.39 15666824.67 10281802.43 10453470.05 10134119.16 9348000.228 11114704.94 10967548.85 11175897.61 11100074.99 13104873.03 8032199.043 8111315.064 9722225.9 13566021.3 15048463.61 8932886.572 9765253.117 11854718.09 10909216.65 11700948.41 7963759.315 11170686.75 12157740.13 12211603.05 11819266.44 11746396.24 10434852.26 11446725.82 10945873.3 10015113.61 10362883.49 10326170.48 15743955.32 15014763.08 22094188.13 22530228.35 15863945.35 16397491.94 7644203.266 6929277.632 11428245.39 10955309.37 9905131.996 10980401.34 10026594.84 14170366.36 10432647.58 7023009.123 13854916.07 9399102 13240267.64 10258196.16 10786002.2 13076128.06 11133362.24 11653914.16 11934137.27 11757964.52 7804686.562 7396492.836 9546597.072 11374546.31 12889287.74 10881068.94 11650496.55 13491310.69 17739612.18 12845422.23 12787639.62 11241556.08 13400925.86 8567480.421 12874266.86 10179340.6 10223780.59 9696050.053 13660957.84 11529512.93 8923278.445 9418510.344 15453731.11 17272055.86 19003010.8 17730143.95 15385301.74 16316240.97 8036099.693 8997498.049 11160856.2 9378058.772 11443737.09 10145053.15 10023908.86 10870024.95 11824038.72 11683281.8 11388987.18 10306561.91 11654482.94 12553211.19 14096694.29 10699533.47 13567657.75 10348208.74 11061375.46 8478571.429 8432630.547 10990274.24 13342231.76 10824228.33 9018668.857 9030483.753 10920471.73 15752705.98 10859489.15 10199819.04 20894806.35 9422813.586 9440453.443 10778118.48 11275936.43 11219441.57 12446024.64 9612408.979 9720093.72 17477869.72 18730499.05 19378618.43 10734356.78 - - - - - 392.7046 55.2 4 392.7907_57.4 185225.1728 3116459.54 2774651.332 2642636.799 823281.3175 704161.245 351161.4489 492360.3099 577830.7191 541286.8685 0 640292.1387 825126.7401 1362736.836 745580.011 827928.5045 815729.7611 363312.9038 893524.2738 264152.0616 1090504.554 189683.2062 260719.3936 251051.7056 343619.7809 0 694656.7657 278993.8644 262944.7877 0 362201.0879 709163.2418 312143.1323 1211691.315 446923.7921 0 0 812112.1494 599565.3695 304557.7984 881814.2751 113796.1882 1877446.128 1105702.243 0 342324.7836 966165.8192 1509849.88 3270250.627 6876034.849 1379049.024 1371693.842 0 570871.8346 473073.7177 0 596095.023 1180704.674 0 921687.6896 618841.0792 1108468.815 0 0 901503.4482 366758.9132 0 0 709216.945 0 0 973302.3462 0 0 0 1074831.912 2024869.891 1736318.701 0 1000827.882 424326.0716 0 481608.358 1246211.324 0 506257.7379 0 571487.6456 430641.6919 0 399870.1065 1521524.947 516828.8228 106494.386 1849293.615 1944740.945 7340606.389 4985797.74 691148.8928 1074779.311 0 95151.81326 1369737.749 323522.036 764238.1721 0 1150598.41 1151666.948 5274969.989 0 0 1270307.763 0 178440.3094 0 218826.4545 0 1312040.663 689312.4302 2807922.821 0 16756.85694 3697866.151 1333637.312 867139.495 958506.1633 631566.0665 268327.7164 1055487.612 0 753807.4227 0 1455985.947 954587.0874 815603.954 0 904034.2626 1057021.101 847040.0257 1210198.448 0 0 292081.9561 680997.3028 4989878.087 4977756.656 1211741.138 936630.8055 0 0 0 0 0 0 587038.7035 0 0 0 0 0 1917569.546 1900462.634 0 1086457.928 1165539.555 796632.6339 480392.8798 0 0 1658925.44 0 1802135.77 0 710201.9608 94288.68308 1351802.565 3533546.014 958225.2203 0 0 1451962.925 0 958689.3929 794310.2652 103720.0304 577170.8955 0 999320.9059 785739.4895 5977649.359 0 C07515 Halothane 2M+H Unique InChIKey=BCQZXOMGPXTTIC-UHFFFAOYSA-N 392.7907 57.4 4 392.7954_55.2 26888470.83 21554455.95 23242827.47 24522219.99 41117762.31 38966925.12 40603199.69 41731950.3 38248808.02 44638918.49 45683566.77 42319781.85 42189454.13 42110900.56 41035083.77 44531760.3 42814567.27 42129123.77 43628667.12 46767425.38 43566652.56 51687379 39745765.21 52100711.67 42224916.61 46521193.35 45907557.54 47181762.56 45623615.2 42294460.28 46862949.72 43749850.68 34752850.64 45642867.88 45981232.93 41896448.59 55052266.58 43791369.57 39399057.8 43586115.05 42152075.73 46050152.91 52384291.74 48169221.51 42832877.17 47442920.25 26419497.42 26166008.83 22947126.14 23501667.38 26322698.53 26967992.2 39832769.13 41350850 48971310.26 46355934.12 38195978.11 43928167.52 47111167.73 44771661.5 51451428.31 49107582 46312068.32 61202143.19 45383123.17 46274452.9 42937585.09 45081900.82 41302123.68 42238832.13 49965811.36 44641849.41 35031320.13 37637531.24 42346178.22 47636861.62 45274317.68 42909505.8 43438078.12 46609601.46 44119363.08 44488124.74 41791254.88 40972289.1 48568282.69 39063084.4 43519400.71 42181384.31 47128975.42 43075818.72 41783496.07 40711222.83 42037543.15 39035545.09 22989430.52 24383422.52 21524196.22 21346149.64 23332934.32 23701432.1 35394278.83 36402093.42 48598166.67 44326077.97 47600474.4 44889901.35 46002115.02 54738960.79 48171293.57 40015744.37 46231181.67 46598109.64 48383565.27 50238609.66 43107997.19 46139346.8 45045029.59 46302514.58 45221940.38 44023736.38 34690404.53 33552253.5 44199356.51 45896393.71 41579474.82 41866649.73 44531648.16 46968063.02 50141582.95 41189177.37 47532112.81 44834366 44381222.97 42345433.13 47331809.37 43616446.13 41068892.71 45046150.94 46433767.44 46486692.26 38020324.21 39523883.11 21042702.83 22448765.39 21251963.91 23264543.08 25540105.49 24699233.33 36254077.22 34876126.39 47904665.83 45802070.9 39191253.25 42536833.69 43925990.16 45376949.14 49150563.03 48056709.21 41725547.46 43031378.15 49667633.22 49172386.04 45192022.9 45976288.14 46694951.83 45323119.7 47832556.25 33411207.45 35193530 47837714.38 47669998.03 46844466.73 39118022.66 40857343.66 44758916.14 53284463.89 43670182.64 43194820.31 40220889.16 44407597.57 45457500.16 44289413.97 44876081.6 46159029.25 42098643.74 43226443.52 41524929.17 25782116.21 25108507.72 24029723.96 33955236.29 - - - - - 392.7954 55.2 4 392.8999_63.3 14828169.04 12655833.2 0 20365959.16 15292332.03 10883834.02 17587646.42 20096689.85 13743364.08 21137592.41 21969673.77 23460547.83 13063086.57 15187669.65 15626159.63 19778667.7 15309089.21 14712011.08 21807548.15 20719937.36 21404821.42 21840338.58 15222336.28 17690594.15 18330286.1 18048979.78 13788254.64 22015703.7 16428326.09 16611589.63 15290172.36 18505489.96 12785060.36 13456907.49 17794371.95 17718265.88 13384695.26 16285784.41 16557969.72 16922560.92 16195762.56 15701384.56 19350525.32 18229325.88 18223340.09 16955485.64 22235948.47 22446713.01 10419331.88 7821541.989 11540953.17 11969625.55 13814820.01 13397372.37 19285719.69 19302271.79 21792990.02 22468359.96 21184589.13 18441534.47 17486658.48 20862282.58 21141196.59 15960785.62 20179562.14 13489939.82 15569675.34 22834196.05 22317051.78 16349102.5 16889707.05 15450645.92 12258181.94 12380581.3 18115651.55 21220686.03 15532074.8 16998089.51 16449215.73 17452506.6 20222049.89 18899953.51 17419567.93 17495329.42 13835971.36 18212253.81 18870063.65 15327926.98 18509496.64 17490331.25 15222357.76 17068918.85 14691578.77 14792535.72 11506951.32 11928526.76 7267869.028 5020467.241 17663756.25 17558129.64 11416328.62 11838321.54 21236928.07 17054452.35 13961948.48 17398139.71 20766533.14 16151072.73 15010759.57 8551136.954 6778478.628 26197458.4 18702516.13 24070851 17436388.69 17741292.96 16184416.91 23699354.53 19706571.9 21996280.59 11395601.58 11286506.06 18332127.08 13023286.19 22206877.27 19029282.32 20948082.8 16040447.58 18506084.8 20575783.54 18336218.59 17663259.31 17596737.8 13501183.37 18442065.39 19982964.06 19793376.83 16550649 21757213.01 12246115.17 14813333.94 14040934.4 17267384.26 17419573.38 5121801.539 5897114.709 24085216.71 25504245.73 10693416.69 10860214.12 16132860.91 13148494.93 17299968.41 15176392.02 17785758.04 16451768.18 15902120.96 14392609.61 20461994.34 18811712.45 16622544.91 19840659.07 14582344.9 14961922.37 18658260.17 15447270.98 15967275.56 11333363.73 10714176.23 14752208.29 17075315.29 19873699.93 15383646.19 20453741.85 20716071.08 18371778.78 20157069.18 17650200.48 18212769.9 16035267.4 19359653.31 15857442.44 17562435.83 19854910.11 15482544.54 13602750.05 14472952.8 26666919.49 26377911.14 6463405.47 12592983.99 C06644 11-Dichloro-2-(dihydroxy-4-chlorophenyl)-2-(4-chlorophenyl)ethylene M+2Na-H Unique NA 392.8999 63.3 4 392.9764_63.1 3549052.5 0 0 0 8798589.624 8938470.94 3290935.836 3324950.616 6815332.08 5249688.562 5326330.54 3619804.158 6902548.719 7898218.617 4485757.77 5676571.793 4601043.983 4170270.569 5081756.23 5074201.185 5627459.552 8121304.138 5423839.917 4609623.343 8909526.279 7641476.179 4515415.663 4147781.479 5811858.737 5057549.241 5280155.428 6216636.781 5756204.851 6627188.663 5600330.871 4804216.717 5284409.245 6249905.74 4155525.358 5746044.343 5895579.701 8503100.349 7063502.018 6786017.548 8278827.564 8713225.453 744050.6229 623591.845 0 1802053.397 3226754.781 3819777.378 5838486.657 6567085.427 5293512.527 4540291.336 4740826.038 4953713.132 5048550.451 0 0 5715391.169 6148963.848 7010553.115 5644470.731 10315651.16 4913689.45 5157161.851 4616874.939 0 5716452.829 5914872.307 6368719.835 6303780.571 5409177.79 5263227.639 6236896.396 5293588.469 5139108.741 4843468.269 4461454.445 5938873.227 6453731.247 5629076.169 5275722.145 5567650.086 4651221.916 5811078.374 5505435.541 6671732.877 6769330.791 5905277.021 7986454.918 7730019.792 3059934.108 3546992.266 1931048.254 0 448166.1082 0 5612643.845 6592296.792 5746840.878 3736022.506 5473228.047 5394391.344 5528469.943 5508633.63 6745497.699 4525052.39 5438316.154 3160099.16 7821743.203 0 5170170.418 6381114.71 5105075.951 6077496.745 6258397.769 5565929.666 6386662.884 5892818.972 7308063.828 6052097.401 5561758.985 5881490.001 6248463.694 7368420.486 6589455.21 5956323.274 7758173.529 6445451.026 6947850.671 5977308.275 8194357.611 5897086.864 6344799.431 7647370.091 6936825.639 9702835.98 6639027.95 7317893.477 0 1019343.155 0 0 0 0 4734780.427 4276645.254 6507283.617 4550714.007 4001041.382 4864211.526 6766374.371 5655099.647 5942794.749 7087864.744 4207349.925 4293832.634 8763770.586 8056812.775 6468399.928 5985791.905 0 6496398.29 6223775.59 4309256.705 5211338.51 8000966.95 7894528.42 6231556.45 4749112.874 6324623.133 7404310.679 7358583.542 8603090.911 5331547.112 8476291.158 7338639.866 7624455.174 6768104.187 6095402.991 6175165.549 7454649.8 5844978.249 6952850.388 0 0 0 2397923.442 - - - - - 392.9764 63.1 4 393.0527_71.5 0 0 0 0 493406.76 711824.7452 338387.5843 0 3596749.889 0 392701.6969 0 1261344.537 0 499497.0548 0 0 0 0 0 396734.8676 0 0 0 514726.6729 1724733.94 1372919.151 171456.9271 0 0 422263.9064 495113.9861 252334.247 0 73228.17556 2531652.42 1932087.156 0 6343.611836 715798.1141 0 0 0 0 1177996.081 1082688.704 0 0 0 0 0 0 414052.4243 1678301.078 387358.0546 147579.3566 2048604.342 185712.2494 0 0 272431.2258 536726.2031 400473.6602 498923.2485 0 267382.0501 217685.88 357506.7362 1263311.227 973943.4335 335212.3732 1192037.345 382715.5123 587708.5098 1180341.843 497172.4592 146490.9339 562335.6362 421001.2973 711464.4861 0 0 497097.7562 1019665.902 2830830.899 1188067.379 461619.3099 678735.6082 250832.3477 614241.521 185684.3603 424567.6184 657079.7068 553126.4995 0 0 0 0 424454.2335 0 504423.7695 3032382.525 620590.0912 509527.4205 380757.4537 1107017.261 797065.0277 741743.1864 0 4831330.956 241964.0015 625603.6048 402956.7418 256918.301 602784.3348 374490.6945 449047.3853 297506.3163 211452.5979 285915.9638 521595.9081 531369.3467 978670.1783 329756.3612 81229.10005 485441.4462 0 449225.7121 613588.4204 0 316019.5357 358868.4224 995388.9739 641812.9208 920792.4385 387386.5332 308919.9357 362704.6608 0 269355.8382 544936.6998 571168.97 0 0 0 0 0 0 1107969.891 1466971.246 245874.299 3258606.47 258893.1225 382442.0925 472222.6348 255393.2609 0 0 404660.3158 409235.4891 354764.1954 285393.3023 307239.3829 0 0 535303.2571 1886597.478 3225217.019 500608.8818 251508.58 274539.8735 194154.7232 2361351.324 495118.2329 0 590328.5761 0 1190287.957 0 430017.9424 342896.413 422971.4811 271601.0921 540767.4504 526521.7463 376463.7778 421220.3377 0 0 0 0 C04409;C11208;C18879;C19591;C19592 2-Amino-3-carboxymuconate semialdehyde;2-Amino-3-(3-oxoprop-1-enyl)-but-2-enedioate;2-Amino-3-(3-oxoprop-1-en-1-yl)but-2-enedioate;Iprodione;Rovrol;Rovral;Oxine-copper;Copper 8-hydroxyquinoline;1234-Tetrahydro-alpha7-dihydroxy-beta-(hydroxymethyl)-9-methoxy-34-dioxocyclopentac1benzopyran-6-propanal;alpha-(12-Dihydroxyethyl)-1234-tetrahydro-7-hydroxy-9-methoxy-34-dioxocyclopentac1benzopyran-6-acetaldehyde 2M+Na;M+ACN+Na;M+ACN+H;M+2Na-H;M+2Na-H Multiple InChIKey=KACPVQQHDVBVFC-OIFXTYEKSA-N;InChIKey=ONUFESLQCSAYKA-UHFFFAOYSA-N;NA;NA;NA 393.0527 71.5 4;4;4;4;4 393.0744_71.3 0 0 0 0 6585860.726 6262156.233 588602.6714 0 224128.9894 679576.7909 734566.8962 0 300150.9926 674139.217 0 743413.13 230124.3779 0 70336.21922 162271.5995 689106.2482 1517687.281 901594.8373 121279.31 5697937.689 4197861.338 0 332157.5947 373099.0495 476947.0282 256447.1871 167681.3323 175448.1054 0 512368.8776 0 221869.7656 0 0 312589.8359 274309.1866 449379.9493 714120.2811 344300.5029 6257345.952 5640710.235 0 0 0 6956806.495 1529967.157 1575042.01 186438.1902 0 0 0 0 0 0 0 0 0 473510.1178 0 820389.0399 0 0 92921.98174 0 0 0 0 118345.8523 0 0 280844.1062 0 0 0 0 0 0 180121.5416 0 764004.3254 0 0 0 122134.1955 1112129.569 2419220.764 703213.4407 4214236.181 4154599.874 1142818.533 1458719.847 0 0 2066199.138 0 0 605794.8085 0 0 0 2015273.907 0 602461.0128 897766.3258 628068.2518 0 0 1190334.86 740488.2897 0 0 0 836025.303 777790.9004 637790.697 0 0 689546.9047 570206.0967 0 1112036.407 0 800033.8452 1075108.551 0 1220933.531 595264.5038 0 0 1077447.876 741955.9731 1107214.317 1106245.053 1031514.774 1182733.376 2059135.763 1899320.511 0 10248584.34 0 0 0 0 0 0 350712.6484 0 0 0 568989.6934 987506.035 454394.5036 1299695.868 0 0 1839984.265 3033702.103 1712330.756 947809.3238 0 1031359.517 0 0 0 1863654.324 1550924.793 524647.9307 0 856397.6372 2979031.217 2222061.401 2363631.776 0 1012720.993 2574233.668 1950154.216 397365.3769 0 832839.3828 1987696.97 1654202.911 1665960.989 0 0 0 0 C08562;C13416 Musca-aurin-VII;Muscaaurin VII;Sodium equilin sulfate M+2Na-H;M+Na Multiple NA;NA 393.0744 71.3 4;4 393.1182_99.3 979270.4954 10144339.26 6429129.532 7094946.238 8857289.003 5204432.471 234913.1166 1364428.625 1481350.413 3009789.098 3440189.879 2043577.018 461332.8471 2252401.418 787186.4293 3023072.382 2043626.556 651639.607 1132760.925 1720708.554 3059965.476 4946353.624 3743021.674 2582728.139 8456875.536 11158931.88 605255.6975 1825388.862 1529931.754 986496.1903 1200149.947 2276734.252 2097668.575 1661111.319 2739507.342 0 380756.2139 3787004.708 1852834.629 2295708.319 1773982.361 4111013.295 3627610.597 2423779.489 9059044.64 9112711.345 6610772.491 6450006.829 9879963.075 7433338.019 14543924.06 14411778.53 2914001.305 3044520.676 1990917.746 1939346.214 2888745.866 1933057.498 2020443.593 1801757.138 1842411.143 2020472.265 3042829.231 1841210.656 2078891.623 1834361.947 1742151.629 2540545.335 2164428.135 1951591.048 2086268.563 2252817.539 2830573.53 2797386.673 2092436.195 2560292.605 2475392.84 1922724.665 1915684.514 2127758.476 1821041.902 2182844.349 2095510.967 2080665.336 2177193.702 1725285.152 2024264.948 2358935.244 2387925.801 2635092.225 2335841.917 2782790.711 4431512.25 4902756.844 13957459.19 14468043.49 7243726.594 12276989.05 13014701.41 13004499.95 2879620.904 3021676.615 1209919.896 1428533.643 1803802.21 2422719.464 1449538.234 2215696.525 1772448.975 1705152.795 2227273.954 1847607.742 1867610.573 2078803.699 1848927.165 2387201.22 1789929.495 2804541.122 2431121.991 2051482.106 2657977.275 2700663.65 1488816.207 1689536.818 2165786.343 1490983.307 2259528.385 2450926.714 1536376.721 1175510.882 1912857.673 1497998.648 959580.4366 1221732.119 1654988.396 2458063.338 2213614.884 2297400.614 2726617.912 3854196.656 5559072.35 4395173.004 10915720.96 11301329.53 12385764.83 15115560.15 8712654.809 8196357.423 3271368.638 3021834.098 2207044.772 1286083.676 3432907.049 2132228.313 2812175.72 1666888.888 1991574.745 1288525.278 1607929.821 1613791.841 1816800.567 2442822.082 1492368.859 2169258.468 1414466.268 1408020.107 2136847.638 2736906.488 2873275.017 1496768.38 1716766.146 2023726.847 2421510.796 1494797.582 1999540.361 2348959.925 3104138.785 1979962.897 2704009.97 2833911.731 1560568.865 1563125.807 2475932.966 4255593.302 2215451.714 2585849.994 3183757.738 8119847.212 8140522.553 16783317.2 4134061.563 C06165 Macarpine M+H Unique NA 393.1182 99.3 3 393.1493_59.6 1069829.221 4111778.459 0 434925.9511 4268869.316 3088737.332 970158.3431 904299.7857 1229145.475 1002422.972 1396647.366 0 0 1603349.955 1291944.24 1119974.683 1274118.178 1061160.58 1032490.282 1059109.664 1012797.146 2442781.026 1782534.289 1133365.202 3907734.354 4197688.707 1140203.051 1119706.72 1237383.341 1092781.821 1795797.702 1381025.556 2363685.864 1569649.257 1360724.16 0 1284268.415 1536723.907 1068060.596 1430686.86 1470502.057 5365354.812 1256547.715 1178468.247 2962589.547 3908565.859 0 0 0 329573.9205 1989364.158 1610189.669 2537695.277 2687322.244 935483.4913 2019437.16 715063.0743 881911.1626 1052710.79 0 708140.3998 943280.773 4147585.062 1003949.433 868447.2688 941189.3026 1057583.3 1014682.445 2145985.453 975080.2283 1221163.519 2250342.326 2460749.228 2492230.453 1082984.424 1119575.463 1610438.774 1015972.227 938104.3626 1003686.84 909743.9052 2137436.642 1126853.46 1185889.238 2752146.026 0 2023478.899 5374366.099 1445678.362 3246897.651 2014390.992 3039651.559 4078176.23 4070608.243 2083307.093 1471002.352 1545014.147 0 860906.8481 587596.044 2472307.674 2278631.981 596395.4228 1122828.442 2980454.819 1716104.021 921080.2024 1416369.581 1240498.894 0 2772375.178 831241.467 4455080.871 2217540.666 883388.7589 1289764.584 1030484.947 4100441.648 937891.4274 821843.4281 2249980.238 2178048.052 1151599.782 2027269.642 1071838.304 1362879.648 1294294.814 3144815.797 2187847.755 860843.2137 1418555.266 2445212.041 1705764.102 1629631.592 1774944.211 1301253.082 626690.1529 2576553.065 1398483.792 6191333.814 3278921.985 3541609.449 732460.5139 704723.1209 0 0 4574740.014 0 1429166.872 1760363.249 1695662.272 971460.3645 796233.8613 953724.8958 1157945.614 1804130.181 1512756.16 1433565.095 748641.8866 2222094.981 1637905.706 1662514.299 2471196.228 1472493.117 0 5769488.462 1455660.264 1644052.274 3137113.394 3176468.421 3615685.901 1319958.005 1742128.048 2579175.206 1515790.199 1712554.172 5801939.941 1187925.613 1759499.518 2754924.844 1262225.922 1510378.109 1698673.269 869508.7821 2255614.513 2112208.162 2413965.678 0 0 0 480458.2687 C11096 Croconazole M+2ACN+H Unique NA 393.1493 59.6 4 393.1827_76.6 0 0 0 0 1723011.06 361348.4819 0 0 680934.2842 607844.1242 316708.7801 0 0 1051606.491 0 0 0 0 1459788.123 0 1086625.136 2865677.322 0 70765.13555 2115741.892 2251368.74 790976.3656 0 0 0 132933.3365 0 263834.2547 976303.3854 240260.5724 0 415953.3222 445800.1071 0 484407.2879 0 895020.9763 810433.5538 1365546.611 0 5726078.872 0 0 0 0 0 0 0 0 0 0 317811.5357 0 1734062.52 99500.36341 1320111.922 0 3749323.999 0 467777.6565 0 0 0 2598247.788 0 0 492018.2179 0 0 794486.9119 1996674.4 243833.2221 0 396750.033 0 0 0 432023.791 1358533.979 457109.9911 0 0 807447.4968 485568.0771 899067.7919 0 0 0 0 0 0 0 0 0 0 0 0 947796.3249 918292.3077 0 0 0 661329.3198 691980.7805 1002114.659 0 0 0 0 0 0 0 0 0 0 0 0 335310.1247 0 0 2462233.512 0 146716.048 1027025.491 0 1262441.499 0 0 0 2571487.285 0 0 0 0 1366387.494 0 0 0 0 0 0 0 0 0 0 552593.7245 576603.3002 509954.0546 0 0 476257.5936 0 0 0 0 0 792025.2802 0 0 0 0 0 0 0 529580.3314 0 0 0 571637.6617 0 712921.6042 0 0 770882.2951 0 585278.2511 522634.9769 664647.3212 0 0 558470.82 0 0 0 0 0 C05113;C08093;C09106;C09597;C11073;C14745;C15051;C15091;C15098;C15312;C15414;C15634;C17016 Porphyrin;Oseltamivir phosphate;Carapanaubine;Ochotensine;Benfuracarb;Zindoxifene;7-Hydroxy-3-(4-methoxyphenyl)-4-propyl-2H-1-benzopyran-2-one;7-Hydroxy-3-(4-methoxyphenyl)-4-propylcoumarin;9-Fluoro-17beta-hydroxy-6alpha17-dimethylandrost-4-ene-311-dione;21-Fluoro-11beta-hydroxypregn-4-ene-320-dione;21-Fluoro-11beta-hydroxyprogesterone;9alpha-Fluoro-11beta-hydroxy-4-pregnene-320-dione;11beta-Hydroxy-9alpha-fluoroprogesterone;6alpha-Fluoro-17beta-hydroxyandrost-4-en-3-one acetate;6alpha-Fluorotestosterone acetate;Arotinoid acid;TTNPB;Ro 13-7410;Nemertelline M+2ACN+H;M+H-H2O;M+H-2H2O;M+ACN+H;M+H-H2O;M+ACN+H;M+2ACN+H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2ACN+H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 393.1827 76.6 4;4;4;4;4;4;4;4;4;4;4;4;4 393.1942_91.4 588926.973 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276795.8483 0 0 259394.3456 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306382.2817 312898.5891 0 0 0 187051.9442 159848.0645 0 0 0 0 0 0 0 0 0 0 0 291747.1849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137575.3147 201638.8122 172312.1598 985553.0461 0 218726.409 229063.29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188587.8596 171114.0608 0 192675.2208 0 0 220387.5606 154826.8734 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 73900.31788 0 230113.6045 197549.0925 0 1175097.929 C09586;C17054 Viguiestenin;Picrasin G M+H;M+H Multiple NA;NA 393.1942 91.4 3;3 393.2857_28.5 545740292.5 113049063.2 0 0 133156717.2 121038095.3 507110472.5 466679188.6 488329249.4 407928007.4 437868712.5 491440346.6 261523661.6 409505859.8 476522320.7 550109042.9 308568453.2 760290173.1 418720754.4 536468457.6 354185587.7 522338480.2 545294369.2 525570204.7 117754975.5 120616461.2 402196760 343627800.3 558836814.4 121302073.8 339318876.9 380382330.8 413561708.1 369584597.6 453043021.4 109826599 649252021.8 375568010 459764381.5 350640833.5 377765045.7 477451992.8 1025846229 394992833.3 182779508.9 189339187.9 0 0 151828447.9 0 0 0 136249486.6 138480709.3 281974981.1 440866115.1 379329071.8 347363861.8 357608571.3 474655858.9 330966374.2 420709175.2 263630063.9 359068161.7 642309189.8 282138742.4 376255288.9 309002672.2 344124091.2 347529422.5 719189437.1 377754041.2 142986110.6 141158996.7 844653205.4 259255028.4 269597433.2 867707976.6 315670446.2 857545667.4 311808022.9 431533497.3 749720093.2 409754543.3 276543187.2 513724559.8 369093113.9 623274857.5 421212773.6 641188077.7 503690569.7 566814125.5 244327574.6 236188738.1 0 0 0 33592406.42 0 0 79940123.22 78061034.57 399846278.1 448142618.2 498794008.7 474320589.8 373640399.9 499870151.5 582170791.6 427173525.7 410740869.2 481181255.5 558016796.2 569055963 292129177.7 417655614 449898560.8 405579890.3 398699489 503611152.9 84603667.65 83867447.88 451562237.7 439747025.5 405891112.9 484311912 540007127.1 362371968.3 325475691.2 409874745.2 529233351.4 490623021.4 458893130.2 381673140.9 620871260.9 460788397.5 1162655614 365174825.4 533090075.8 421846860.1 260513201.2 262700153.7 0 0 27333511.63 0 0 0 413914882.4 433427397.7 329613545.6 556489567.1 330648837.5 528072862.9 466060593.4 537152578.7 134013750.8 9165362.529 242511458.9 412099343.5 361455759.2 347148138.2 335961176.3 310336480.1 617074886.5 306864148.1 433092116.7 454358844.2 424532291.5 304030361.6 412084353 206763963.2 303813292.7 758535928.5 196772279.6 590580325.7 310136958.4 214048530.1 712331346.8 802611777.6 286931117.6 568611307.1 857896649.9 559448056.6 336458769.1 232358573.1 242982750 0 0 0 219757028.8 - - - - - 393.2857 28.5 4 393.2974_87.9 788590.3301 505389.4575 0 0 1453331.453 1346270.158 835102.996 373148.2623 624473.4879 1069670.115 1401700.509 0 380484.1643 922123.7011 1008996.097 0 1430275.607 1159414.312 1315933.015 1439450.001 1483479.974 1622930.605 1252919.086 1279689.668 642779.9409 1130178.295 1284031.616 1168544.888 1715751.674 1307313.701 903291.4254 1569306.388 857494.1482 967248.1948 821367.9655 962017.4715 1185086.868 762445.6122 957145.6559 1551198.669 846344.8175 1319614.179 0 688151.4364 1033663.118 1219340.178 0 0 0 412150.8277 0 0 870306.7333 849083.0573 1701471.065 1282803.718 1364771.409 981228.5856 615284.7342 465163.6268 1236351.768 1363081.793 820757.5481 0 1093869.46 1280275.229 939930.0488 1284176.817 370762.7965 0 1293231.088 1185722.441 1277989.653 1254044.253 807100.5279 1079473.289 1423375.961 1180969.013 945129.853 483993.2377 1049217.99 722062.0849 0 280286.3847 1651512.397 0 1740866.477 1364184.765 1370320.424 1202830.838 899797.1301 1015523.916 912777.0982 1161028.211 0 0 0 0 0 0 870515.2607 1248499.248 0 1266332.457 1379157.579 650052.1373 0 1296281.95 0 0 908711.1475 1342098.964 1440039.948 1405388.913 1355355.757 1229510.43 712164.364 1117112.1 0 977863.2813 1160707.064 1153356.322 1681836.727 337766.7579 0 1316112.487 1329018.354 655797.6464 688121.4608 500570.7432 1477662.344 1193004.811 1305321.162 1322543.128 214156.0649 1459312.814 1035874.244 565197.6976 1038276.071 1254730.336 1305334.466 972154.2671 0 0 605365.0244 899038.8161 0 0 1006164.966 1053959.07 1488578.244 1406111.783 1092413.229 1219219.304 1389575.593 1309961.368 949034.5749 0 1398971.759 539285.3402 1301030.755 538355.5814 0 1814051.559 0 1592357.339 1247338.874 1263459.954 1101982.292 1127451.79 1459795.578 1196285.897 1159093.622 468432.2955 563239.9606 0 699020.3542 1031471.193 1527520.29 1391009.798 1002054.697 841031.4212 1266924.841 0 1175122.671 988723.8552 989797.6312 0 0 0 925498.7213 C02528;C04483;C07880;C15515;C15517;C17646;C17660;C17661;C17662;C17664;C17687 Chenodeoxycholate;Chenodeoxycholic acid;3alpha7alpha-Dihydroxy-5beta-cholanic acid;Chenodiol;Deoxycholic acid;Deoxycholate;3alpha12alpha-Dihydroxy-5beta-cholanate;3alpha12alpha-Dihydroxy-5beta-cholanic acid;Ursodiol;Ursodeoxycholic acid;Ursodeoxycholate;3alpha7beta-Dihydroxy-5beta-cholan-24-oic acid;Murideoxycholic acid;Murideoxycholate;6beta-Hydroxylithocholate;3alpha6beta-Dihydroxy-5beta-cholanic acid;Hyodeoxycholate;Hyodesoxycholic acid;6alpha-Hydroxylithocholate;Iodeoxycholic acid;3alpha6alpha-Dihydroxy-5beta-cholanic acid;12-Epideoxycholic acid;12-Epideoxycholate;Isochenodeoxycholate;Isochenodeoxycholic acid;3beta7alpha-Dihydroxy-5beta-cholanic acid;Isodeoxycholate;Isodeoxycholic acid;7alpha12alpha-Dihydroxy-5beta-cholanic acid;7alpha12alpha-Dihydroxycholanoic acid;Isoursodeoxycholate;Isoursodeoxycholic acid;3beta7beta-Dihydroxy-5beta-cholanoic acid;3beta7beta-Dihydroxy-5beta-cholan-24-oic acid;Allochenodeoxycholate;Allochenodeoxycholic acid;3alpha7alpha-Dihydroxy-5alpha-cholanoic acid;Allodeoxycholate;5alpha-Deoxycholic acid;3alpha12alpha-Dihydroxy-5alpha-cholanoic acid M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=RUDATBOHQWOJDD-BSWAIDMHSA-N;InChIKey=KXGVEGMKQFWNSR-LLQZFEROSA-N;InChIKey=RUDATBOHQWOJDD-UZVSRGJWSA-N;InChIKey=DGABKXLVXPYZII-PLYQRAMGSA-N;NA;InChIKey=KXGVEGMKQFWNSR-MFSKYVBHSA-N;InChIKey=RUDATBOHQWOJDD-JGFDLHJZSA-N;InChIKey=ZHCAAZIHTDCFJX-QLEQUTGBSA-N;InChIKey=RUDATBOHQWOJDD-DNMBCGTGSA-N;NA;NA 393.2974 87.9 3;3;3;3;3;3;3;3;3;3;3 393.3619_25.2 0 3871313.036 14311725.43 13587495.29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12310065.62 11116260.94 3734724.11 3716731.216 14603967.4 14080166.78 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12880135.34 12221389.98 3810352.344 2694009.252 12769718.46 12306817.11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12927958.83 13145929.66 2761925.183 4207597.565 13249442.31 12559261.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12433563.01 12936430.72 3803569.019 0 - - - - - 393.3619 25.2 4 393.7795_60.6 0 4868532.123 781308.9513 1066945.049 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 897474.0744 1556498.811 6412667.353 5507279.56 1437386.262 1485503.099 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1739209.954 910167.5927 6661783.802 5696375.232 1618444.105 963131.5776 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 647832.3011 2393308.494 6616806.091 5614005.926 1467280.071 1284510.718 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1025774.212 1806691.519 7034920.777 0 - - - - - 393.7795 60.6 4 393.8822_52.6 2292886.157 1665390.897 644649.9157 816593.7482 0 0 0 0 0 0 0 0 631041.7725 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 624782.4925 0 0 0 0 0 0 0 0 0 469423.3558 914583.0294 698207.8936 1850692.921 1639783.162 490724.021 819316.0837 151052.5177 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130600.6937 0 0 0 0 0 0 0 0 0 664479.129 0 0 0 0 0 0 0 0 0 1289898.286 0 2955362.524 1432482.955 2644611.543 2507206.663 1603355.032 820376.0883 221785.9989 168798.018 0 0 1722791.562 0 0 0 0 831105.5093 0 0 0 0 0 0 0 0 0 0 229306.1599 163703.4088 0 0 0 0 0 0 0 914371.7296 0 0 0 0 1547753.207 0 0 0 0 0 0 497697.212 683454.2688 1601609.233 1264875.586 1359932.145 812346.607 920386.1571 394625.9095 341153.8106 0 910651.3632 0 0 0 0 0 0 0 0 0 0 0 5263626.836 0 1968119.387 0 327163.0962 247711.295 0 0 0 0 0 0 928362.8708 0 0 609904.8657 1585676.213 0 1195582.346 0 0 0 0 747603.5374 524813.0442 500010.0753 1863414.971 1957976.321 - - - - - 393.8822 52.6 4 393.9047_59.5 0 0 3295268.843 4407477.648 798001.29 1795200.867 1175086.77 1149578.069 2389267.588 1235687.45 960583.6742 1299068.724 707399.1857 0 854678.4087 1785036.717 1376284.929 750839.0044 1116127.351 1509067.387 858812.5538 559129.8354 1101323.897 623826.5012 801411.4146 1963115.886 537597.3921 1458922.201 882523.1158 2586061.052 2242076.394 984972.6268 3944153.772 3588114.959 1578791.412 875024.0721 0 3050920.192 824777.9355 1636615.334 925486.2438 1853741.339 830040.1071 1128735.323 834211.6041 0 3209444.75 1741797.387 4498552.203 0 3094782.599 3931280.954 2490262.365 1180261.642 1175678.307 1080407.941 1527930.089 1320928.16 788168.8612 940493.266 1053683.341 722780.1285 2581030.315 870142.9197 1627510.785 921472.1105 2499575.554 1522056.365 2204838.187 1147831.835 1672107.76 1946543.992 1495329.408 671432.4755 1418360.762 3455928.047 2334962.406 994112.946 1746355.395 1345828.146 1193161.995 2965357.194 1504047.094 1212829.326 1656802.414 0 1182567.844 0 2018576.558 0 750837.9336 800194.8133 1165451.632 1899075.951 3197194.295 3043294.319 0 0 1742767.232 2037215.406 457982.8844 515897.4122 2028757.041 1715187.75 2369044.45 1284423.209 1190806.507 2674289.446 3139557.637 5920315.503 0 2152802.472 3575650.078 1234397.991 1067769.419 1812335.309 1050495.498 1178977.839 1254962.435 1524889.593 528701.6512 1576740.157 1024964.151 0 895877.665 2440589.489 1619243.517 0 0 997726.6326 650061.0363 760111.8144 3876976.239 1296264.622 0 1794059.665 973075.5178 0 1130998.77 986261.7754 1365618.021 1229916.391 1581242.943 1783003.309 0 0 981672.5188 2114660.461 601718.1426 893533.1858 1146536.948 3272525.38 1002700.763 1156101.25 1319876.207 2604026.272 1022587.81 784715.6886 1450199.948 1425262.923 0 1183183.412 4916994.579 921693.3406 0 1689051.283 2016680.043 1484404.812 1230143.286 0 0 2280253.309 1678301.378 2333922.349 2004603.241 0 1589082.917 0 2126673.177 0 1209635.809 0 0 1299519.611 831308.4517 2564726.519 1986198.008 2464950.539 2164574.377 0 2295908.871 - - - - - 393.9047 59.5 4 393.945_56.4 781028.9668 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323575.549 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296215.1913 0 0 409429.9989 0 0 0 0 0 0 0 0 531044.8372 1055659.554 0 0 0 0 0 0 0 0 288610.3471 0 0 0 855421.1882 0 0 0 808476.7195 0 0 0 0 1101056.185 1101448.655 506265.9145 0 0 493255.7068 0 614223.5605 1194737.867 0 1001107.585 3444208.233 2043888.22 131879.98 0 0 0 1315181.008 3233254.94 1521839.453 0 0 0 0 0 0 954126.6015 0 0 0 0 0 0 0 0 624675.1688 385628.9924 3013609.961 751295.7612 670931.1214 288526.3555 473528.1308 820603.9852 983671.1737 2698031.518 0 0 0 468814.1331 0 0 0 213902.4211 0 1023042.556 0 630672.2239 750226.2922 1335401.247 0 1964806.665 0 0 0 0 0 1032491.151 0 0 363737.6048 0 0 0 0 2910920.089 185411.5367 709298.8803 197308.5707 0 0 615882.4305 0 976232.2772 0 0 0 0 0 0 533990.5853 0 0 2158956.901 444155.4953 0 354754.8171 0 280468.3855 524380.492 0 0 1336744.026 1880453.749 845418.8707 0 634399.4363 108121.091 0 2585291.398 2862328.745 185872.398 1631435.967 C04623;C14187 DDT;111-Trichloro-22-bis(4-chlorophenyl)ethane;111-Trichloro-22-bis-(4-chlorophenyl)ethane;Clofenotane;Dichlorodiphenyltrichloroethane;111-Trichloro-2-(o-chlorophenyl)-2-(p-chlorophenyl)ethane;op-DDT;2-(2-Chlorophenyl)-2-(4-chlorophenyl)-111-trichloroethane M+ACN+H;M+ACN+H Multiple InChIKey=YVGGHNCTFXOJCH-UHFFFAOYSA-N;NA 393.945 56.4 4;4 394.0103_192.1 0 0 0 0 1238882.002 1022097.761 0 0 0 327322.3054 979745.1033 0 0 0 0 569195.6657 0 0 0 0 0 941298.0417 206412.0454 0 1012218.476 864273.1822 0 0 0 0 0 0 241982.1607 0 348369.5105 0 0 0 0 367726.1965 0 332359.6282 535380.8176 564954.2972 706181.7964 1379909.675 0 0 0 0 0 0 203358.0266 203503.9602 1565435.881 812794.05 0 0 1010841.946 0 0 0 1292145.26 0 0 450848.218 0 0 0 0 0 0 0 201401.0135 214095.3556 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312797.185 0 1242272.805 366567.6322 460702.6801 0 0 0 0 0 0 104059.7769 0 0 0 0 0 0 464710.3282 0 0 0 0 793299.3065 265051.383 642054.1577 2664466.436 0 335352.5638 545529.14 0 0 154725.7936 0 0 0 590193.362 0 0 609853.4788 0 821537.4295 0 0 0 700846.4792 0 0 0 527877.4151 611370.2842 1053194.093 847451.618 0 0 0 0 0 0 0 0 325870.6764 0 0 0 612979.5991 713420.1912 290096.2485 512987.2506 523561.0569 0 1383485.871 1291779.715 775907.7728 566283.3896 0 717326.7927 323486.1442 0 0 972470.9715 940112.8867 504497.9446 0 727910.3939 1837634.23 1530475.75 1278403.032 148985.8619 1053854.38 1460258.995 1757679.325 452973.3859 275921.5433 552057.648 631349.0809 812284.8423 842118.9469 0 0 0 0 C19028 Dialifor M+H Unique NA 394.0103 192.1 3 394.0553_78.9 0 0 0 0 1105973.765 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1079927.567 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116244.7178 0 0 372870.9024 0 0 1110885.009 87759.838 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176284.7055 260197.8422 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 545997.6117 0 0 719479.927 634017.9338 734897.1831 0 45746.3528 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45849.62938 314549.7103 0 1625162.919 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 746380.5549 534125.5496 30636.49775 297012.3639 0 0 0 380316.718 338386.9775 403504.2633 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389519.6789 408614.0584 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 505092.4337 0 0 0 557071.6267 0 C16620 6-Methylthioguanosine monophosphate M+H Unique InChIKey=QJRQZGPABIMRAZ-YPLCUDRINA-N 394.0553 78.9 3 394.0687_72.4 915962.9254 989704.8766 1715440.3 2160546.253 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2018471.501 2176669.697 1432186.14 1487026.42 0 2041861.837 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1462030.16 1692517.243 1141951.825 761468.9305 1985505.678 1898818.726 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1638525.538 1363281.993 1129736.3 1157857.443 1410163.004 1497459.775 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372899.5504 0 0 0 0 0 0 0 0 1599503.79 1566194.295 923001.2082 1986042.492 C05247;C08727;C14871 10-Hydroxydihydrosanguinarine;Petunidin;Petunidin chloride;S-(Formylmethyl)glutathione M+2Na-H;M+ACN+H;M+2Na-H Multiple NA;InChIKey=QULMBDNPZCFSPR-UHFFFAOYSA-N;InChIKey=VKLQBAQSSOPXGF-YZYOREDDNA-N 394.0687 72.4 4;4;4 394.151_59.7 13940827.87 9602753.96 10311605.75 10227789.47 47088386.33 47022684.88 17493268.95 17889833.05 21415019.86 14465927.36 18945875.47 14739410.99 20130719.66 23899022.05 20100891.46 23212545.28 25249820.85 23028585.23 19044176.98 14212902.89 19304276.67 30894230.51 28766847.59 23808473.21 45520737.52 46162816.73 21060277.44 15825704.22 23768132.26 23365503.97 23073109.11 22359063.61 28102014.17 27727280.08 24691233.9 20841113.98 22680448.08 29039153.9 21732287.87 26692367.4 27384485.27 37051584.79 25060922.68 24155401.65 45608987.39 45508120.55 10448101.8 10355669.24 9260527.946 6099773.492 29309967.67 29643398.22 40156054.95 38349002.71 19931719.69 14512632.18 16284224.72 16417018.35 20294293.98 10219660.91 16969895.1 22910937.84 30091692.68 16240656.99 18052048.21 18320623.25 13179284.61 19428919.77 13716804.54 16971795 25177406.33 28748591.4 36399530.89 37102878.5 20578815.26 21757868.35 27685872.51 16568211.59 20454654.1 18904215.38 16388327.6 22939418.55 22483095.76 22337788.44 26697757.63 16834205.07 18751685.68 24524074.05 26956097.39 31933751.2 31259096.5 27981475.3 55209470.85 55805190.8 27730937.38 28996913.28 5321892.457 1987933.866 12776010.28 12937002.64 34013889.16 32368799.6 14496457.98 19910757.91 23640634.48 27342210.97 17851709.28 29284756.31 22272590.11 8845870.797 37439872.13 11312820.61 32760498.88 16071046.05 18453714.35 23186682.88 20679471.64 19233729.43 19828007.23 19033445.43 31451775.98 32320189.19 22015338.53 30119592.45 20283315.84 23786205.84 21820834.07 34258210.89 25754355.31 18730203.23 27949033.12 25642222.05 29321481.09 30557397.23 27295010.49 23644669.78 19750842.9 32370000.43 25703600.11 50477127.74 47381357.14 46363982.2 11836814.62 12271594.32 2819520.762 3328463.666 4548557.391 4321756.873 25901180.86 26006930.47 27268875.52 20231905.7 19185463.95 20470196.82 25321501.43 30769942.99 29129144.02 30265274.61 16224409.01 15663000.92 35744706.27 29724679.48 26392332.85 36055885.27 34041279.14 30729635.01 25254123.14 25444058.87 25596040.69 37630293.55 33634309.5 24404233.03 20794898.08 18438022.37 30814643.22 35734220.81 33798998.03 23067445.2 35727425.96 28030936.38 25888429.77 28886328.5 29945638 22389923.52 28781140.15 33726849.99 33607873.39 4512466.168 4773907.474 3963145.725 14220562.6 C09360;C14568;C15073;C17533;C20171 Berberastine;Bromobutide;Sumiherb;2-Bromo-33-dimethyl-N-(1-methyl-1-phenylethyl)butanamide;(RS)-2-Bromo-N-(alphaalpha-dimethylbenzyl)-33-dimethylbutyramide;17alpha-Chloroethynylestradiol;21-Chloro-19-nor-17alpha-pregna-135(10)-trien-20-yne-317-diol;Gambirtannine;Icilin;AG 3-5 M+ACN+H;M+2ACN+H;M+ACN+Na;M+ACN+Na;M+2ACN+H Multiple NA;NA;NA;NA;NA 394.151 59.7 4;4;4;4;4 394.221_29.8 0 0 0 0 0 0 0 4250981.437 0 89097864.07 0 0 0 0 0 0 0 0 0 80971046.28 0 0 0 8903326.848 0 0 0 0 0 0 0 0 0 0 0 0 4046160.697 0 0 1396620.028 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11051368.68 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 35649604.67 0 20391653.3 0 0 0 0 0 0 0 0 0 0 0 0 17360430.26 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12417501.83 0 6978404.298 0 0 0 0 0 0 1220525.492 0 13713895.3 0 0 0 0 0 0 0 0 14393362.14 0 0 0 8181914.199 0 51049114.66 0 0 0 0 0 0 0 0 0 0 18429684.75 0 0 0 0 39366412.81 0 0 0 0 0 133216676.7 0 0 0 0 0 0 0 9189261.926 0 0 10354570.63 0 3312711.067 0 16316953.69 18707844.19 0 0 12270655.98 0 4800907.552 0 0 0 0 0 0 0 0 C09714;C10341;C17050 Rhipocephalin;Lasiocarpine;7-Angelyl-9-lasiocarpylheliotridine;Picrasin B;Nigakilactone I M+NH4;M+H-H2O;M+NH4 Multiple NA;NA;NA 394.221 29.8 4;4;4 394.2585_26.5 0 19326353.3 7914745.685 8998147.553 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7486489.266 9740174.754 16220673.94 16258452.78 8071503.762 7124782.052 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9135733.031 8607155.699 18166475.5 15608254.95 8682278.831 6815330.177 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10098648.94 7297726.881 16397604.2 15288871.07 9112476.036 9551760.14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12875919.71 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8968216.242 8000681.998 15055035.83 0 C14833;C14835;C14837 91213-TriHOME;9(S)12(S)13(S)-Trihydroxy-10(E)-octadecenoic acid;(10E)-(9S12S13S)-91213-Trihydroxyoctadec-10-enoic acid;91013-TriHOME;91013-Trihydroxyoctadec-11-enoic acid;(11E)-91013-Trihydroxyoctadec-11-enoic acid;910-Dihydroxy-1213-epoxyoctadecanoate;910-Dihydroxy-1213-epoxyoctadecanoic acid M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple InChIKey=MDIUMSLCYIJBQC-MVFSOIOZSA-N;InChIKey=NTVFQBIHLSPEGQ-SYMVGPSASA-N;NA 394.2585 26.5 2;2;2 394.2821_27.1 2172995.52 0 0 0 438478.5208 0 0 0 2417427.648 0 3738107.761 1356885.636 980406.128 2976293.668 1367214.993 3432951.514 0 5639468.267 2255454.095 2054620.417 1576387.425 953735.3821 0 0 292186.3902 0 0 0 1938271.959 0 905348.7228 618165.8871 1811889.782 0 4567647.822 0 0 1894539.791 1764482.493 0 0 0 0 0 0 963543.4535 0 0 0 0 0 0 0 0 0 734524.7958 663666.7005 1719266.469 0 1121387.722 1336634.872 2059612.83 1190662.642 1821276.569 0 1492499.031 2380702.705 1563258.465 1733881.8 2705128.718 3375807.553 2277302.164 0 326953.5221 9331982.097 1366225.588 0 1915670.841 1451276.659 2453709.999 1844260.664 1335956.949 3703917.227 1527692.809 0 3323914.371 2181528.924 2647068.216 2086304.236 0 2058345.408 3004604.465 0 814897.1174 0 0 0 0 0 0 0 0 0 1526723.896 0 1367537.065 0 2347938.211 3152663.554 1894377.035 2239535.476 0 3041980.3 7019271.746 1045321.522 2418124.461 0 0 3288639.716 0 0 0 0 2602666.468 0 887608.0697 0 1930233.308 0 0 0 3358214.98 2587067.729 0 2019499.536 0 0 4016964.178 3972812.521 0 1512065.969 0 0 0 0 0 0 0 0 1520458.187 0 1959693.227 0 1971478.171 1758693.709 0 0 0 1431259.283 0 1507613.514 0 0 0 0 2157673.852 0 1664542.394 0 0 1275535.186 1977513.016 0 2112914.946 0 1784795.301 1906026.372 0 2476843.923 0 1381600.312 0 0 1772042.6 0 838093.13 0 0 0 0 1430051.242 C12023 Undecylprodigiosin;2-((3-Methoxy-5-(1H-pyrrol-2-yl)-2H-pyrrol-2-ylidene)methyl)-5-undecyl-1H-pyrrole M+H Unique NA 394.2821 27.1 3 394.2907_26.4 124139854.2 68532619.11 164442326.2 160568521.1 29031611.63 25777711.45 110051053.3 96075493.54 108597721.3 81145662.66 90176353.01 100552417.6 53322447.93 79777100.89 99820814.47 111794606.2 65740824.75 166588226.5 88001737.05 114647508.4 73016065.02 109773558.3 114336653 110962090.7 25073065.31 25669767.94 86265214.87 71962543.63 123821460.9 21601407.77 69123677.89 81886452.28 84678678.87 78417525.4 94668676.56 22296664.83 132860320.6 73795537.17 95822245.19 72308515.85 80166356.28 104332420.5 218105938.5 84394198.45 39677317.13 38617182.2 156506799.8 150001669 76989444 35753608.27 127717311.1 122109078.1 31888868.98 32103323.62 65217839.56 99649581.06 85695364.82 77459819.87 83417179.79 109854636.1 73984733.95 92390944.93 58156015.48 81899599.23 144584072.9 65234214.53 85338435.26 70068812.41 80212258.57 82141634.58 167287917.6 92312398.03 33088903.24 32148474.25 190091299.9 58562539.12 58790027.44 200204258.4 69279388.18 186048325.1 70308844.02 101343207.2 175972577.4 94148539.14 64286699.67 116563097.5 88001326.78 140555705.3 97851952.92 146933972.6 116141174.5 122492441.3 57784455.62 53754628.26 121365639.9 116608466.9 34671650.31 29028145.81 119740585.4 120214974 15304323.86 15081488.42 86836779.16 99237031.76 113370051.4 107000444 79161975.31 104707238.7 129894269.5 92743077.99 87935610.95 108755052.4 122567495.9 119762395 64171115.87 92474809.94 101662548.9 90659077.56 86649118.37 114990365.3 16322905.61 16035246.69 100686220.8 96474215.29 95367882.06 109635178.6 122021382.1 77549449.77 72644386.45 93215674.09 122521721 107636432.8 91757416.97 87087042.42 137972479.4 103227502.6 293473744.2 79953051.49 117398089.5 94606432.67 58083704.87 56948251.62 113160482.5 109911663.4 30585640.6 37853183.99 148079464.4 151272907.6 95714661.38 97450054.36 75897935.94 125199341.6 73707577.26 113101773.4 99737814.47 116690562.5 32585683.11 6421547.574 53726208.97 94083146.82 77815429.74 78584921.24 51392879.87 0 114263136.1 73198731.4 95805939.9 103025233.1 97299682.26 69871486.03 99197074.46 49520967.72 69132164.66 164454357.7 47962278.13 131080106.1 70017028.76 50933299.62 141913233.6 180191835.8 67244902.19 129249837.2 188107722.1 125407979.3 75259379.63 55392506.1 56678351.07 142924181.8 143119784.4 39363450.35 55614052.16 C04862 1-Hexadecylthio-1-deoxy-2-hexadecylphosphono-sn-glycero-3-phosphocholine M+2H Unique NA 394.2907 26.4 4 394.3008_17.5 116253725.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21417859.08 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 602878.1767 640694.3631 687921.7653 0 0 0 0 0 0 0 0 0 0 0 0 86883597.26 0 103729344.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 39186314.86 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3965789.077 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3980517.686 4008998.547 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 32699976.15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44099098.07 0 0 0 0 0 0 0 0 0 0 0 138989976.6 0 0 0 0 0 0 0 0 0 0 0 - - - - - 394.3008 17.5 4 394.3463_11.7 0 0 0 0 0 0 0 0 82519171.58 61458901.04 70900069.19 80406671.41 0 69820361.38 81906800.12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 52263608.73 0 0 0 0 0 109775078.3 57931781.88 0 0 0 0 0 0 0 0 0 0 0 3279696.5 3191902.868 3258766.339 3240663.639 3326207.005 3378394.881 3395355.761 3342885.049 3280544.709 3335894.96 3309709.886 3210952.544 34443564.11 2978587.978 0 0 0 0 0 77444407.15 54119592.6 0 0 3030582.956 3015163.458 0 3012275.089 0 0 0 107699666.9 25217242.21 3103302.33 0 0 3098716.197 80303049.77 29824778.47 0 0 3139600.66 0 0 3096907.244 3251650.246 64678019.7 3106142.063 3114384.711 2242244.706 2279868.885 2099106.595 2217884.258 2269488.218 32634935.33 0 2297938.353 0 2252624.115 115231441.4 2277756.588 2377393.068 48527250.13 2307189.128 0 68766290.68 2374731.076 2404279.814 2220244.358 49096434.59 0 2261116.702 2356251.224 2312022.224 2326271.034 2370249.244 49490723.37 114831219.7 2282190.149 41066877.05 26095596.46 2480277.713 2383706.847 2347283.158 0 0 72547036.27 2300214.962 0 31310848.68 0 51747626.96 2427513.2 2331777.567 2558076.741 2519080.212 2427178.131 5109695.565 4826531.909 5098704.169 5180052.508 4994541.071 5013856.424 4801713.711 5079598.476 0 4835958.007 5111394.76 5287615.424 5396640.715 5071230.92 5262917.066 0 4913085.043 100232218.2 0 100955755.6 35615858.27 5006023.023 5054513.677 5205591.41 4943075.873 45075793.19 5217025.474 5017436.358 0 5096609.481 163154042 0 4814255.872 5182344.229 5119004.444 4976219.695 4978643.168 4916254.236 5271996.273 5263934.391 29424042.27 30603005.43 5083898.877 5062184.354 5079729.513 5011448.675 C19659 5alpha-Cholane;Allocholane M+ACN+Na Unique NA 394.3463 11.7 4 394.6481_53.8 3261270.957 8059755.026 6090707.004 2997018.867 1830834.858 4648398.07 0 0 634568.544 2101230.277 2049573.946 1586799.665 1174385.58 1067611.239 0 2830284.953 1386144.305 0 4269236.602 1654953.864 1548703.608 0 0 930503.8119 852343.448 7895559.425 0 1319789.446 2933872.795 2917761.773 1395106.289 1294812.859 901062.6544 1935954.368 2244683.255 2804256.209 619273.2083 2089398.497 0 1577914.159 2167415.523 3166565.571 5163796.385 2848228.158 4650135.713 2477518.196 3810381.928 8975686.615 9728354.414 13633197.11 5603167.138 5114078.811 0 1194452.346 0 362688.3495 0 772896.9388 0 421078.9011 0 0 1856353.374 0 1109620.066 0 0 996722.1071 499958.9159 775828.8878 993044.0408 0 0 0 2335497.639 2888274.088 0 0 0 849789.5307 1048814.707 1395243.749 4121758.999 1526445.34 0 2304063.733 1497039.984 1567147.494 0 0 0 0 0 1136663.69 4290114.172 4111271.676 11500020.41 11212612.36 2105737.633 2852883.393 0 0 1396781.843 706840.1971 2470359.853 1069457.731 1089313.339 1717332.002 1265537.345 1842207.767 1638629.991 1411452.769 5312689.394 942559.5099 0 1281371.783 1086155.337 2220578.172 1532217.493 3084493.267 0 0 1303056.706 1215082.714 1259655.108 1442330.434 4891482.98 3072355.036 2568476.421 2785802.237 2074651.969 12504280.74 2064225.797 926790.0344 1979460.351 766204.267 4322015.181 1519861.941 3022762.407 7996151.199 1300677.243 1410329.457 2023759.782 2458371.503 6601903.154 10449879.12 2781828.992 2750599.359 0 0 3832811.914 0 0 0 1487399.026 1275833.262 0 0 985691.575 1118647.38 2477395.161 2664080.817 1533397.676 1648555.41 0 2640762.376 1257618.44 0 0 2215303.873 1587097.465 1503618.163 0 1195349.227 6995036.529 3213430.197 1866083.636 5984170.04 1411035.052 1270182.588 1558167.727 1287200.943 1373859.852 1538215.344 2750542.219 1161287.549 657003.8181 2129594.859 2317535.116 6067763.995 1722294.411 - - - - - 394.6481 53.8 4 394.7021_55.5 0 5175628.148 3774759.288 4023063.746 3305790.963 3277757.474 2722335.662 3690991.193 2520547.271 2894642.349 3551700.256 3823952.435 2467711.862 1730456.369 2413016.091 3516594.733 2225951.634 2274786.009 3802169.303 2001931.939 0 5551216.066 2785245.264 2673801.576 4440959.749 3239437.444 2178571.306 3865608.896 3147686.386 0 2574292.444 2566828.533 2183130.624 3088500.426 2577052.944 0 1299575.455 3691945.001 2828315.081 2440786.773 4062166.365 4019051.628 3846771.192 2980877.948 4000372.747 4088672.596 4222363.778 0 6042031.256 5045684.12 3766262.31 3888255.911 2378537.228 2022802.51 3749817.514 2647189.088 3655928.165 3336502.767 3379408.306 1582149.791 3603635.592 3901898.481 3901706.171 0 2408627.129 2481151.516 0 3521351.598 3321730.431 3062527.101 2581420.896 3687787.314 2236484.256 1969426.241 1044145.726 4030313.955 4499273.802 2325445.831 3162348.885 4746349.792 2881689.299 4473762.348 0 3412212.309 0 2382961.617 3251534.892 3311860.722 3091556.341 3416305.333 3610703.287 3594329.498 3114279.093 3027318.806 3412489.995 3989270.86 5370696.64 4967148.766 3803285.845 3737291.281 2402965.359 2060529.647 2958485.752 3090516.658 3000474.729 2885957.198 0 4723895.03 0 1607214.366 3267085.415 1434296.493 0 2298273.51 0 0 2855817.353 0 1949035.607 3601161.074 1947234.153 1900986.195 0 3033469.886 3771324.187 3006001.951 3359190.45 4989623.931 5208012.601 4062520.764 3934741.05 3644261.798 3679661.019 2248949.129 3050970.692 3763809.629 2749475.941 2059255.387 3354509.075 2815913.433 0 2039281.475 3615047.995 3693491.645 5080018.327 3965270.79 3133399.973 3833802.833 2136627.981 2237810.886 1731102.487 2602698.946 3337518.769 1864561.067 0 2673550.232 3065571.574 3931693.669 0 0 3104941.511 4297754.742 4734531.159 1663214.153 0 2961330.182 0 1875178.125 0 3380853.729 4241873.538 0 2141611.299 0 2767518.855 6007065.006 4149552.752 0 3221147.973 0 0 2178994.969 2912698.559 2508450.025 3309694.206 2056749.642 3359837.423 3950504.548 4191239.275 4427952.198 4214745.813 C19396 Dibromoacetonitrile 2M+H Unique NA 394.7021 55.5 4 394.7924_55.4 14156814 9798752.547 10920207.7 10673965.49 23555866.81 21175997.6 23748644.18 27253384.76 23478056.11 29108277.6 27989431.28 22985446.48 22207933.93 25274001.1 27394863.05 27456522.29 24475640.6 24026030.99 28939874.13 25748140.24 23693633.72 29489395.83 19341258.32 25192734.52 20679663.47 21374387.37 27492507.69 22286283.1 28360466.91 27244752.07 25474950.5 26172141.91 24182618.42 28149935.52 28251414.69 24857148.81 25466947.52 23670120.59 26332647.94 26298084.12 26263222.45 27131523.94 28600778.88 29203484.85 21189078.41 22738592.47 11329829.51 12088111.28 10701089.54 11515531.52 12516944.01 12388941.51 20213206.66 21607731.18 25467107.04 23126743.69 23643677.71 25838568.08 26941657.61 26228391.65 29359993.07 27874920.23 29442058.34 33480568.8 25739458.22 22898943.09 24895419.11 26362247.84 23440359.27 23373332.06 27719116.35 26908621.76 18630269.61 19622783.95 25762573.38 27732984.33 27860423.21 25285770.31 25154736.45 24240220.39 26510303.71 29974787.04 24450185.12 24823063.87 26905186.08 25720764.99 26303195.66 25008461.06 23532092.72 26486555.26 23712497.83 22509101.21 19645332.22 20721680.54 11066297.92 11204749.07 9158225.327 10023642.27 11909751.55 10576961.68 18984649.73 17668796.42 27467425.69 28187764.01 26334878.32 26943454.94 29956377.24 33867223.82 26333925.23 22007046.09 25342657.97 24821847.51 30403530.49 25028266.74 22939153.88 26971207.44 25213939.2 25790378.03 28022250.99 26992758.75 19168177.2 18311852.91 24980773.79 26600378.98 22440857.89 25160911.51 26148714.92 24367394.68 25047729.89 21885355.01 25771426.31 25886006.28 26520147.97 24982972.73 25233417.82 22950622.23 25473290.1 24864790.45 28505714.76 26286297.77 21178810.58 21184197.87 11121785.66 10918759.07 9033314.43 11269900.13 14389323.83 13023910.65 19502906.86 19831673.88 28991331.08 23380646.68 23560226.61 25763143.01 24386114.96 26264402.37 25369757.67 24917795.48 34515559.98 24067449.36 29137771.23 27855316.79 24840790.69 28135585.48 24644430.63 23210903.46 27411048.21 18671645.18 20731494.73 29066215.3 26033628.74 25389176.17 21151157.39 22451432.28 26438935.76 29209181.56 27330335.69 22136601.86 22874984.59 24258863.83 21665833.37 24134152.66 27645617.45 23008027 25252258.64 21365175.94 21704131.88 13854798.33 13320373.05 11360158.51 18179392.81 C19149 TCA-ethadyl M+2Na-H Unique NA 394.7924 55.4 4 394.8732_63.1 0 10055786.67 5857921.108 3612204.765 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2214585.839 4496345.023 7628881.862 10112438.09 3363674.001 3182905.238 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 684620.0616 1927143.896 5591415.369 9717709.567 2703096.325 2356379.964 0 0 0 0 0 0 0 0 0 0 0 0 0 1006982.201 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2265425.421 1491748.203 4451183.287 6858010.085 4612331.3 2869330.517 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1564629.548 1961571.376 6117853.374 0 C19025 Chlorfensulphide;Azosulfide M+2Na-H Unique NA 394.8732 63.1 4 394.8972_63 18367533.03 11339642.33 23607001.5 24625625.05 19109088.2 16184990.51 18460170.73 20844149.65 20718073.24 24135710.77 24552616.93 26505324.93 17513660.76 17060789.62 15801501.91 19314257 14292462.38 14592512.55 20557308.96 21176365.17 23380807.9 20684276.16 16612233.13 17341880.85 17281817.37 17036148.47 14014361.92 25206701.6 18028968.41 17029604.13 15464061.17 19433017.07 12348960.13 14671788.89 17941974.02 21314940.83 13309090.16 16367605.51 18437489.97 17977308.64 16807655.57 15681142.87 20491385.11 19434886 16863337.84 13559178.16 26097694.48 22941249.31 11180767.81 7984336.866 13255328.17 13925489.83 15106690.75 14162745.05 21079093.91 24429832.12 23365811.86 24038187.81 21446256.77 25317297.07 22356219.48 19456394.9 21843500.66 16763079.83 21831721.9 20295493.68 21523696.86 23647008.11 25026149.64 22465192.39 18481771.43 16179904.67 12728871.51 12595902.01 18434006.97 23785124.12 16466690.54 18234632.02 17516045.61 18836556.61 19792903.36 20210581.24 17229901.03 20426578.89 16582587.68 21193784.51 20003160.58 16217320.02 19006680.33 18737492.51 15776807.85 17948266.83 15896998.64 15667555.74 11312730.94 12630195.05 7081693.193 6347933.974 19913157.48 17877126.66 13073931.59 13320165.47 24377002.06 18338070.22 16107782.91 17366049.37 20053533.05 16931694.14 15351651.87 11178343.68 9550182.988 27041617.93 19726877.09 21611915.68 18790570.71 19291761.21 17486508.13 24197430.46 21461056.43 22423818.51 12951221.3 12960804.84 19344049.37 14714505.8 23792157.14 23328247.53 21236789.53 18910377.87 20841407.09 22599622.4 21257229.39 19433500.14 19971657.02 15504811.88 20915574.72 20088850.95 20984193.16 17723257.27 23042487.37 14876818.94 16651303 15064458.6 17542330.51 18222308.37 7834261.034 6841264.825 24864929.25 25888396.82 12334503.14 12883495.01 18413096.96 14613700.67 19877863.15 16996664.43 18801809.53 17563122.57 16301631.69 15862744.05 23553817.53 20349580.66 18483515.59 21761173.48 16440043.62 15965639.21 17610241.36 18025118.71 17009837.38 13140598.17 12690976.89 18833406.8 19769706.73 21506135.12 16682704.74 22894173.66 21772948.74 19951750.75 19524750.93 19386152.09 13116403.72 19396255.11 21300244.53 16785287.82 17237184.01 21098316.1 17879933.23 15947367.69 15758480.21 25972869.02 27030229.56 8108705.248 19515663.6 - - - - - 394.8972 63 4 394.9734_63.5 0 0 0 835493.8831 6699580.49 5998358.613 2306676.869 2921234.044 3358731.791 3727855.849 3649130.67 2692412.075 2687729.879 3414890.334 2703794.408 2853479.539 3485932.684 3198934.569 4061368.703 2297853.67 3815746.203 5167090.852 3564183.473 4006211.163 6132759.467 6338027.36 2996700.201 0 3739654.589 1935820.724 3872897.102 3483584.126 3720535.51 3763766.812 4196136.456 3768889.828 5065784.115 4595679.188 3356143.494 3924305.291 3975885.74 5250265.271 4301522.82 2939154.09 5959495.507 6839899.873 0 817527.7204 0 937584.7196 1288910.5 0 3590115.254 3341135.594 3202290.062 3181750.207 3453432.621 2803162.463 2974242.374 1031203.108 1925353.618 3603935.86 5374011.838 5983911.1 3872473.475 1921595.8 2387417.252 3179119.055 881000.4803 4225616.862 4326556.794 4583229.741 4690425.315 2739419.318 4382655.981 4231068.254 3904315.022 2043957.403 3279069.937 1945939.941 3459838.391 4512185.069 4886313.33 4665686.198 4880579.2 2098709.738 2778793.659 4297371.777 4600886.803 5118671.446 3924551.049 4884081.802 6653459.333 6416429.055 3973061.681 1123263.394 857179.6387 280774.8376 441147.1218 300498.3691 4381023.886 3306955.991 2570298.49 3799909.14 3867803.89 4560744.876 3849055.008 3319663.769 4050031.321 493284.6824 3920021.98 452654.0417 5139414.01 2999076.458 2650901.71 4308145.632 4293488.553 3460177.903 4517951.514 1697835.591 3264358.596 4055933.138 4222391.974 3908711.891 3477460.662 4205648.038 1389124.15 4395536.15 4247447.395 3513559.006 5438974.455 4010771.584 4541479.637 4114101.778 5091029.544 3689695.911 4546837.794 4906041.641 5395996.705 7111485.131 5826287.627 5494502.899 737994.9628 845510.2772 0 439903.0875 611766.0892 807073.2098 3373535.93 3411132.676 4435929.12 1411081.457 1532900.115 1766768.526 4501054.163 4123287.059 2530474.978 4671677.891 2260424.726 3868709.572 5477423.703 4089753.566 4556853.038 2169495.098 5406545.175 4513501.014 4440691.305 2596450.818 2409641.641 5652874.785 5295854.723 4298865.492 3057969.894 4041174.797 5619434.562 6063793.63 5274555.829 2956167.956 3615091.248 4857291.589 4851354.553 4741819.222 4660256.121 4099578.673 4742791.09 4340975.402 4667306.726 541198.613 707682.4087 816269.9362 2951661.369 C00197;C00597;C00631 3-Phospho-D-glycerate;D-Glycerate 3-phosphate;3-Phospho-(R)-glycerate;3-Phosphoglycerate;Glycerate 3-phosphate;3-Phosphoglycerate;2-Phospho-D-glycerate;D-Glycerate 2-phosphate;2-Phospho-(R)-glycerate 2M+Na;2M+Na;2M+Na Multiple InChIKey=OSJPPGNTCRNQQC-RUOZJJLTNA-N;InChIKey=OSJPPGNTCRNQQC-UHFFFAOYSA-N;InChIKey=GXIURPTVHJPJLF-UWTATZPHSA-N 394.9734 63.5 4;4;4 395.0021_75.6 0 982454.6292 0 292095.0374 3959860.817 2822986.991 1482485.143 1139627.995 2125585.765 2482070.493 2797731.432 2772100.483 1200443.735 3123793.214 1399221.147 3233468.078 1436688.437 1287655.775 2034424.664 2098795.779 3370643.394 6533427.427 2095781.469 2544225.173 3317268.395 3810725.498 2194330.119 2501657.577 3689885.457 5287480.446 2622580.963 2645841.325 2716748.582 3230149.525 3009077.334 2279912.528 2705568.159 3351892.47 2127371.584 2883070.582 3492508.646 4537992.342 4245923.789 5540603.522 4317183.399 3362112.054 708094.1715 447388.0592 264425.0159 0 0 0 1225360.169 1232811.303 2468651.421 2038336.979 1970541.371 3247204.835 2194421.715 2336947.94 1754016.266 2276188.733 4448519.553 1827020.765 3615264.836 2145253.636 2272572.194 3214105.65 2410122.852 3025795.172 2798943.903 3386300.203 1555231.2 1495692.98 2805974.807 5283492.448 3453185.11 2103722.375 3230768.851 3783046.368 4337527.036 4517255.181 3868945.44 5660272.823 2931115.867 2479239.618 3188413.622 3594004.763 3567980.461 5163676.942 2575092.878 3432789.929 4201165.602 4548294.141 0 0 0 0 194958.0629 154382.9946 1450585.75 1625257.294 3367085.863 2222319.063 2586547.374 2576565.44 2644369.766 3425780.937 3039266.578 2153856.587 2765023.053 2431201.698 4552836.276 3998702.348 2123018.326 2674653.972 2206649.582 4543043.504 2405024.956 2769154.396 1372257.373 1447936.735 3471621.201 3759173.6 3432833.658 2832051.33 3921006.004 3405392.852 6270090.944 3398790.09 4334048.939 3022344.598 3716322.244 2365253.174 5664386.672 3096781.161 2464806.126 2805125.776 6182559.294 3438276.824 3249609.528 3236498.772 403787.3441 255742.5006 172713.0562 908599.4209 1257249.509 1281044.081 1826773.834 1940906.966 2810511.153 2080402.299 1918678.112 2164724.926 2832478.497 2727914.016 4315039.215 3255229.86 2602756.135 2789724.068 3447568.666 5338611.599 3054275.782 4731846.772 2842217.666 2801745.9 2235116.816 1679667.477 1915757.794 3189924.884 3133591.741 3662258.603 1929856.663 2520056.065 3557538.41 6692671.642 3044219.457 2474116.465 7296742.794 2576218.689 3240436.974 2779183.889 3311863.202 3388179.554 3697672.831 3136912.325 2842205.247 1136252.627 1101379.809 1045427.11 2148155.681 C05335;C07088;C19371 L-Selenomethionine;4-Chlorophenoxyacetate;4-CPA;CI Acid Orange 20;CI Acid Orange 20 2M+H;2M+Na;M+2Na-H Multiple InChIKey=RJFAYQIBOAGBLC-UHFFFAOYSA-N;NA;NA 395.0021 75.6 4;4;4 395.1559_60 96130718.2 64287465.63 69691554.53 68681709.69 310902916.1 304994236.8 117239608.5 118497572.7 144572935.4 125361968.9 124123750.5 97465668.38 132430440.6 156725427.4 132478959.7 150244275.1 162965495.5 153060092.5 127946965.5 115514803.1 129399585.9 204467987.5 189221940.5 157666371.7 302845908.4 305941496.5 140263211.3 108091395.9 156791678.4 153423367.8 150175288.4 149163696.8 183444250.1 180752244.5 165853567.7 134667851.6 151419574.9 190751633.9 141380663.8 174692730.4 179617787.5 241327137 166466478.4 160372983.9 294672818.4 297383746.9 70249700.53 70164071.38 62375132.61 42189203.19 195336043.3 199799065.6 254176952.6 257427025.8 131533971.4 96856181.67 108538517 111183680.8 135977635 69296675.95 110311401.5 146980602.7 197278764.5 105629361.6 123162466.9 125685219.1 91067402.24 131828012.6 91994541.15 111948084.7 170960653.3 185791310.9 238647612.8 239737461.2 135916837 148279711.1 184096933.9 116589019.8 133610540.1 128890469 112803650 149257595.8 151547746 145962144.6 177807688.4 113285935.2 124217253 158892710.8 179735613.7 207614905.1 214743484.7 187518459.8 358630271.3 356605115.6 187684408.5 195766492.2 39103538.26 15420162.06 90560883.53 90218594.38 224936734.3 219458627.6 98649920.09 131916113.1 159920024 175047024 120689624.6 190351700.2 148297876 63138846.07 245038811.3 75516240.67 211207674.7 111979253.3 123623069.2 154636251.5 141210230 127523601.1 134994365.8 123908473.5 210100796.4 208525540.3 148121748.1 200544615.2 136935482.3 156087689.9 147187595.2 225216132.7 170214533.9 126635361 184993792.5 167917369.9 188444458.3 182564676.1 185151128.3 157874166.3 132766621.9 215800012.3 170014762.9 330793986.4 309843420.9 303797383.8 84407613.81 86118975.32 21231286.89 20361768.75 27831594.88 27704260.47 175084194.7 178510335.5 189760506.9 134264946.8 128911802.4 139111934.3 169636293.1 203252317.5 198972864.4 201825495.1 112479165.6 105058023.6 236358875.6 195218489.2 188044538.8 204407024.5 144539524.9 209849315.7 171071293.5 173985059.9 174519958 251304160.9 227474297.4 161792029.7 144617296.1 123988752.6 209068902.2 240890290.2 230294156.8 152607385.3 239995172.2 184126906.9 175508782 191675121.9 201771161.5 151214763.8 195253721.1 224685756.9 227855411.9 30254723.52 31655322.57 24660420.16 96543997.11 C07582;C14387;C17395;C18758 Pteroic acid;Phenothrin;Sumithrin;Clavamycin F;Piperophos M+2ACN+H;M+2Na-H;M+Na;M+ACN+H Multiple NA;NA;NA;NA 395.1559 60 4;4;4;4 395.24_12.2 0 810235.8825 0 0 0 0 0 0 0 26299089.84 0 0 0 0 0 0 0 0 0 0 0 0 0 1251212.897 0 0 0 0 0 0 0 0 0 0 0 0 456302.9534 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 591573.5878 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 622659.1354 0 0 7847877.567 0 0 0 500510.4983 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1485690.207 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C09103;C18954 Grayanotoxin I;Rhodotoxine;Nitrilacarb M+H-H2O;2M+H Multiple NA;NA 395.24 12.2 4;4 395.271_29.2 0 0 0 0 0 0 43254424.85 47626150.62 43950658.43 0 43324479.58 42950280.55 41907866.73 0 43756172 43268141.35 43195393.87 41427574.59 43687835.04 0 0 0 44000556.92 0 42564499.75 0 45651192.43 42946297.79 44172100.16 0 43879513.93 0 0 42306990.31 0 0 0 41473516.06 0 44001941.65 41941062.04 41928835.28 42259401.58 43186382.86 43620234.72 42000422.99 0 44389793.35 0 0 0 0 45499696.43 46295268.26 46801377.38 0 45654770.36 0 46592383.34 46392226.23 50307161.95 47014454.84 46444918.61 46051964.45 46331301.34 47696484.06 47770334.7 48851161.69 49627278.78 47488348.08 47687511.31 47951778.2 46708397.6 45569050.8 50940762.09 49961788.69 48106594.9 50478670.32 46178428.32 48020384.25 47058152.89 48754125.46 46594610.34 46371664.29 47406895.43 47080250.16 48653426.75 46275791.94 47082183.94 46238192.04 53047694.57 47304602.02 46512195.29 47266542.51 0 0 0 0 0 0 45561484.23 45363293.4 47469638.93 46718822.28 45630587.34 47531960.45 47575516.34 46602853.61 46357294.55 49529420.84 48746832.43 45834893.13 47442703.27 49441153.97 47472977.86 47290746.52 0 46138559.9 47308279.29 0 47290211.22 47372975.37 45559874.14 47086676.59 47661592.66 45063915.73 46062437.66 48344774.93 46724507.34 47654433.02 46033380.88 45663228.96 48197057.09 46450697.79 46104313.21 46054918.36 46137736.87 50230155.1 47770039.52 0 46475177.75 45884589.09 46012092.65 46804600 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 704070489.3 741914958.8 1432365978 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C03207;C04084;C08012;C08149;C08153;C14487;C14646;C14677;C14892;C15167;C15388 16-Dehydroprogesterone;1617-Didehydroprogesterone;Pregna-49(11)-diene-320-dione;Levomethadyl acetate;LAAM;Levonorgestrel;(-)-Norgestrel;Norgestrel;(-)-Norgestrel;Ethisterone;17alpha-Ethinyl testosterone;Progestolets;17alpha-Ethynyl-17beta-hydroxyandrost-4-en-3-one;Pregna-411-diene-320-dione;11-Dehydroprogesterone;1-Dehydroprogesterone;delta1-Progesterone;Pregna-14-diene-320-dione;17-Allylestra-135(10)-triene-317beta-diol;3-Methoxy-19-norpregna-135(10)-trien-20-one;3-Methoxy-19-nor-17alpha-pregna-135(10)20-tetraen-17-ol;17-Vinylestradiol 3-methyl ether M+2ACN+H;M+2ACN+H;M+ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple InChIKey=VRRHHTISESGZFN-RKFFNLMFSA-N;NA;InChIKey=XBMIVRRWGCYBTQ-AVRDEDQJSA-N;InChIKey=WWYNJERNGUHSAO-XUDSTZEESA-N;NA;NA;NA;NA;NA;NA;NA 395.271 29.2 4;4;4;4;4;4;4;4;4;4;4 395.2765_26.7 105977561.5 48000749.41 26196139.58 23480483.82 89734876.21 88094801.33 108119754.7 111910612.8 100107407.2 112498811.9 100304809.3 95034922.22 80388915.18 96296950.93 117001872.2 107609885.8 115602666.9 113214571.3 98957020.99 100483024.1 77449098.01 98797469.81 137708376.1 80107852.24 81559293.89 83644616.43 104902948.7 58281667.25 129533804.8 13677068.36 98900506.72 107781305.7 124594961.4 100079723.2 77749890.46 19749702.93 106756714.9 74875193.41 124069545.2 106483103.4 82922711.86 84236587.7 81914149.48 80841346.91 86297390.16 85473009.92 22600295.57 24239417.85 39309933.63 43009874.72 14178979.63 14307542.21 86537522.03 90649129.55 69479703.64 101776358.1 94982101.52 82332508.82 75040105.5 83396531.15 98169495.96 85647529.43 69622080.29 104966569.5 58122255.81 87972133.62 106911170.6 129806055.4 96475038.31 114931887 65078042.59 94169697 106146264.1 102903777 103530605.5 103682876.1 104928374.9 124057656.9 75389325.66 37370635.76 104799160.4 119414743.7 77663320.88 54357999.15 106605286.8 115813452.3 116717971.5 101358065.1 102496159.1 109620385.2 133466452.8 120003677.5 98805004.4 99158632.18 14555238.49 15612031.02 55601895.33 53698665.11 7884186.072 7252994.629 103345127 104109807.9 99782651.2 84232893.17 104295400.9 113071326.2 85188947.2 69723514 62610137.63 103428692 76711217.83 111772275.9 99795244.44 98376718.09 92102691.86 56116025.38 111092072.5 81231496.32 106449263.7 110125452.1 121115549.1 113098297.3 49380082.55 101964831.1 99040279.16 43776109.33 110619852.9 105185219.2 93701824.79 91611755.37 115643340.8 99823944.88 81372621.29 82534695.21 99305051.48 98316736.73 102938160.3 119949000.8 97332375.03 98852234.74 101354837.9 98792981.89 7549252.403 9052650.299 55998761.48 53333953.81 25851426.51 27231364.26 97466119.7 98964978.65 92081423.76 121493375 108437984.4 130357886.1 95115549.61 117444784.8 31073155.34 19631596.19 85158730.04 125315931.4 87697838.03 103781628.3 0 0 0 109142749.8 104015954.1 98194663.02 95191831.5 95367668.03 109320010.4 73880340.86 90453643.67 98418799.45 91188908.75 77393876.57 103697602 68413939.76 94707709.05 84245760.2 60372381.58 68979982.28 90622177.65 120102081.6 109845762.5 91534745.79 93766242.38 26214847.91 26294451.51 51015494.5 102701859.1 C12000 Tylactone;Protylonolide M+H Unique NA 395.2765 26.7 2 395.2924_26.2 12360137.22 0 7144714.586 7175380.452 0 0 10581512.44 0 9171126.27 0 7224599.802 9599079.566 4872123.475 7179293.019 0 8830171.767 0 17038373.49 0 11011537.99 5906148.275 10260923.87 10257979.95 11411962.02 0 2582870.396 0 0 0 0 0 5539817.631 7133163.595 7463833.725 8673019.965 0 12022675.92 5789596.271 7914201.87 0 6438336.208 9702373.422 23098575.44 6973390.992 0 0 5182421.52 12045863.29 4849294.682 0 6201952.478 4219360.969 2343377.996 0 5782100.132 10113841.05 8610650.699 7765680.341 0 9100195.682 0 8551713.899 4722288.358 6222075.273 14249417.67 5075456.022 6526187.163 0 5635659.28 7359795.366 15640158.39 7718804.406 0 0 19634175.87 0 0 16913553.67 0 17639678.67 0 7539697.43 16658012.82 7599767.713 0 10702568.28 7035293.61 14468475.26 9050933.483 14676397.34 0 11970650.78 5087610.845 0 4865076.214 6017611.582 0 0 5152123.771 5555104.385 1241491.594 0 8825251.646 9407715.644 10637517.28 10568446.06 6686264.176 9720459.564 12343640.66 0 0 9574840.252 10881362.54 11208478.13 0 6839953.021 9634314.611 9657579.968 0 9983663.316 0 0 9026855.28 6886524.42 9155532.735 10359585.03 11573623.9 5942701.961 0 0 9935780.171 11218639.6 8921378.49 0 12230884.19 7738468.594 29499289.58 0 9514460.376 8728630.969 5445275.999 5060600.272 0 0 0 0 5722362.804 0 10435269.23 9215726.817 5916091.392 11923788.96 6257584.122 0 9071373.11 12034991.51 0 0 4488093.607 0 7620412.047 0 0 0 0 0 0 11463613.19 10886875.49 0 0 0 6049934.61 13819447.44 0 11362680.5 0 0 0 17561096.16 5545488.533 11544270.71 20530255.2 0 0 5923442.264 4304885.922 4043509.634 5414860.103 0 4383124.985 - - - - - 395.2924 26.2 4 395.3497_22.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5118508.974 0 0 0 0 0 0 0 0 0 0 0 0 0 1777627.091 0 0 6622601.251 0 8632906.068 0 0 4754490.054 7280855.135 0 0 8665028.357 19248522.45 6201810.749 0 0 7202315.611 7641461.768 4954152.593 402826.2455 9191693.388 7310523.86 0 0 6394705.814 4383731.67 10131369.2 5551158.288 0 11034814.14 0 10144614.85 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3985501.524 0 9321289.632 0 0 0 0 0 0 0 0 0 0 8869513.259 5815880.846 386934.6773 0 5264057.856 6635981.715 0 0 0 8674151.262 10222386.93 0 0 0 0 0 0 9848553.962 0 0 0 0 0 0 0 0 0 0 0 6379018.435 0 10199752.1 0 5183311.634 0 0 9778095.172 0 8756200.606 0 0 7174075.096 0 0 8915610.374 0 0 0 7118161.551 5496753.358 0 0 7962270.089 8207480.583 9392390.998 9970722.694 5598580.692 10472403.91 6232011.176 0 2629986.273 0 337927.1563 920826.4489 4720758.823 0 4806440.755 0 0 0 0 0 0 10514398.93 6582761.059 0 0 0 2975608.258 12535753.77 0 4792105.621 0 0 0 14883979.69 5308039.666 9859788.494 18119727.83 0 0 2359904.97 244538.7894 7515241.724 7499591.838 0 2569765.35 - - - - - 395.3497 22.6 4 395.8632_69.8 1515330.912 0 694827.605 810029.4788 540275.2301 517244.0034 0 0 0 0 0 317039.0095 1392743.177 0 649692.3104 486564.0603 0 0 0 0 0 0 711197.6513 0 406257.2637 428442.1398 299257.4132 0 0 0 111805.769 272131.5023 298837.9734 505682.9546 478984.8693 0 433654.263 377683.5154 324965.218 183662.1716 476371.5654 408535.9 0 0 365527.0785 344082.8926 809144.8587 0 1604761.859 1175434.708 0 0 0 272786.24 839153.5795 0 0 0 0 574714.4637 0 0 0 1257266.451 309759.2467 0 0 389870.8028 475502.6623 0 100813.388 167781.0109 328625.5142 304114.0801 231239.8653 0 0 0 0 0 0 0 0 498985.7186 390378.5798 1443447.386 408284.1881 0 0 1271933.49 0 0 440551.5395 350430.9041 387274.3231 455608.9168 939720.8779 993643.7747 588636.9891 538690.5679 157691.9489 156792.47 1311455.996 0 1165409.039 0 352433.9329 0 0 0 587696.0345 0 0 0 0 0 574496.696 0 0 510150.6535 130824.8892 376457.1815 0 384035.9296 0 0 0 0 526251.1989 890141.0771 0 165539.8702 496452.3493 0 383227.3622 0 0 152782.3111 0 1076705.219 324196.917 307843.3278 1020455.115 760451.6893 899196.8221 618463.9388 912695.067 600699.1667 193724.5207 191186.3098 0 0 0 0 626467.6 0 0 0 0 0 1163567.653 482391.2515 0 0 0 0 0 192354.2556 332514.3843 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1206208.859 221663.7696 238921.1454 452336.8678 921968.0795 0 1332715.502 - - - - - 395.8632 69.8 4 395.8807_57.8 2910316.343 4197543.569 2271542.54 4184888.242 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2520416.154 4344913.399 3093281.796 338081.4678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314288.3118 0 0 0 0 889636.289 2276537.815 0 0 0 0 0 0 0 2778796.148 3095581.289 4778539.067 4067886.101 2925342.063 2715443.982 0 0 0 0 0 0 0 0 0 0 0 0 0 0 654885.7528 934784.3989 0 0 2169267.29 0 0 0 2999417.661 2452174.474 0 1053665.554 0 0 0 0 0 4895823.737 0 407372.2779 0 0 0 0 0 0 0 0 3183157.038 2865686.939 3327050.93 1943549.366 1494491.348 1642405.986 0 0 1227389.063 1917740.159 3000812.833 3689387.972 0 0 3969741.089 0 1433774.721 0 0 0 0 0 0 2119294.634 0 0 923782.7761 0 0 1183295.811 0 0 0 2768893.474 0 0 5916777.926 0 1726966.976 2219802.06 0 0 0 0 1234065.55 1230508.129 2566591.341 2896336.541 4190968.906 - - - - - 395.8807 57.8 4 395.9022_60.5 0 0 0 0 0 0 905191.2658 992274.9387 1436243.651 827048.5014 1550828.391 1099910.368 0 571286.463 2773080.722 2193806.29 0 661064.3945 1660520.27 1424389.029 897170.1574 1295933.026 567705.8437 932125.4559 0 0 650768.3949 1160741.666 1111274.69 0 370770.623 876348.5702 1238072.042 348345.1036 1117133.53 0 0 644985.9878 677137.0107 1008604.358 468858.168 0 0 1696020.152 0 0 3486930.274 3891194.572 0 0 0 2204774.138 869704.4492 889319.9183 1138151.019 1166060.028 1226265.067 1138047.31 934107.6596 1324790.308 1548775.208 1426240.683 2946449.732 870282.094 1132649.467 918754.2176 959208.3771 1033685.84 1471813.713 1192060.159 808776.6182 1695525.528 818969.2984 523290.9978 1655190.022 978755.9147 639681.7909 1235409.11 652488.7045 1634556.938 1286156.262 603798.0678 702912.2758 864963.7309 1241053.997 767173.0564 1352675.314 278449.2925 1099574.035 2636163.199 1879207.529 1673790.141 0 0 0 0 0 0 0 1436287.399 911168.2032 377610.815 1196437.064 1083145.929 0 769175.14 2060116.34 199207.3441 0 0 0 1290382.943 3317134.115 1195648.989 1134020.602 556785.8582 1510346.675 982043.3843 896561.4568 642720.9889 1130848.18 1171576.897 1181329.62 1327472.954 1896195.649 795283.8289 1390498.986 257321.9981 0 1734175.11 2170312.33 827818.6651 1115792.859 1016237.685 0 827458.0345 1476223.615 944913.3254 886594.2068 146501.7466 679893.1079 257799.5519 2396145.164 2610878.544 0 0 2267518.313 2196587.658 995802.3188 690989.3735 1285952.595 789935.1374 591947.2382 1552698.054 1382731.583 1221768.2 0 0 1101858.764 682637.4502 0 579153.2787 0 0 2215069.636 0 1406047.402 718649.5406 735703.0626 0 0 0 546969.186 787768.6244 1022730.485 0 3142978.611 553446.8702 0 556207.1468 1912888.077 1990499.56 1244937.092 755775.1681 880913.6736 697409.9194 460343.029 2081015.197 2044119.702 0 0 C13718;C18124 Dieldrin;Endrin M+NH4;M+NH4 Multiple NA;NA 395.9022 60.5 4;4 395.9201_37.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1695533.595 0 867078.6556 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1079578.783 0 0 0 0 0 0 0 0 0 0 0 0 0 696520.2343 0 0 0 0 0 0 0 0 0 1668987.853 2210985.727 598196.3939 823133.317 875708.2042 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38920.91928 381729.4713 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 438668.921 0 0 0 0 3188855.82 0 0 15569.64518 673220.3416 0 28016.73562 1343059.592 0 24185.24808 0 0 0 0 0 0 0 0 0 0 0 0 16433.25193 785863.0397 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 395.9201 37.3 4 395.9394_69.2 6014764.176 8415277.686 6916124.57 6315242.63 973216.2981 1331608.705 0 0 0 0 2907371.033 2599326.342 0 0 0 0 4513365.11 0 0 621447.9954 1948827.07 2641257.688 0 0 528119.2117 1099301.916 0 0 2153521.477 0 0 0 0 0 0 0 4268779.569 1440529.938 0 0 0 0 3173070.04 0 2397018.381 2329027.56 6099314.472 6201566.246 8082454.303 7710954.414 4740755.724 4384391.149 1309958.584 2606045.959 0 0 0 0 0 0 0 0 5078963.613 0 0 0 0 0 0 0 0 0 2778814.615 1927632.164 0 0 0 0 4199309.513 0 0 0 7660983.622 0 2569818.036 2895401.373 0 0 0 0 0 0 918446.1117 2332281.893 3623080.789 3555761.264 6777300.637 6473055.822 5136351.302 4454424.393 2464569.351 1896258.087 0 0 0 0 0 0 3384871.638 0 2993525.541 0 0 2361772.027 0 0 0 0 0 0 2037295.313 2594391.294 0 0 2035924.182 2333474.736 0 3219770.854 0 2926690.541 0 0 0 0 0 0 0 0 1255389.053 0 1901668.637 2612793.207 4119747.894 3487223.727 5350011.938 5662045.988 5180160.729 4636988.683 1607528.923 1338445.712 2149758.754 0 0 0 0 0 0 0 0 0 955341.4712 1584158.326 3800255.359 0 3010904.728 4012897.46 409716.2754 2630716.354 1107823.265 3949153.927 2276126.361 0 0 10201593.65 4044523.141 0 0 0 0 3051636.775 0 3371312.068 4792847.346 0 0 2617493.492 1886569.267 4761545.67 4374388.809 5437255.273 5570496.324 - - - - - 395.9394 69.2 4 396.1612_58.3 0 0 0 0 2926789.798 1993680.562 4459803.626 944801.206 5916736.913 0 1028002.965 2488693.818 3287055.172 0 563831.0373 432847.7414 626536.167 654706.9461 2523235.313 0 0 1373161.709 905357.2375 767973.4178 567337.4498 1746643.722 3740177.226 0 701158.6894 0 705512.0507 959274.9652 805407.6689 717297.8929 621663.3783 0 1120343.544 861056.9857 724783.4621 788618.7191 609646.4604 1188479.074 1457989.373 580967.9554 1123580.327 1472291.181 0 0 0 0 741200.4053 665309.2508 2021968.165 1215394.293 1679578.619 718644.4444 804261.0365 0 474189.708 5345086.965 0 667969.0979 1051825.279 450193.9239 0 1528416.077 4452816.63 0 3734020.761 2374220.027 487880.2232 833854.8462 2583967.798 2527477.827 994620.8842 291853.3006 641759.3149 1416455.109 0 0 1841787.529 367017.8367 1847395.92 0 1465329.991 1369547.753 3265028.59 503642.3706 840050.9944 1575006.234 933786.7508 635391.839 1442944.596 1979194.469 789069.4225 592837.0287 0 0 410288.2721 0 2233963.939 1048559.17 1552719.36 0 0 708730.9991 2179893.609 763102.4116 1698989.239 0 1491776.272 0 2898045.614 941799.3393 2538396.94 0 511806.7602 2351000.7 444853.5761 0 1366548.924 1208108.549 0 1075521.188 624582.5856 0 462027.0973 1084129.421 869808.4442 2899815.773 851511.7612 676927.5877 718219.3566 907249.3726 1086250.922 1590045.377 2701257.287 935357.6761 754947.6908 2140342.741 1846945.983 1738418.352 1033979.303 4847667.593 0 0 0 0 784247.4816 1024693.185 704317.4368 3028017.988 683360.1659 589732.1758 583093.548 807037.4551 0 0 503121.1602 2100756.638 1281799.096 674539.6306 0 0 0 2627149.781 744765.667 856221.5347 1703604.648 1355702.494 1190353.263 1290844.049 1350973.035 0 1711940.232 1480549.943 1142069.344 879259.3391 1478401.412 968674.4544 0 964315.621 1368255.436 4178131.296 1206879.966 4096740.17 3394947.571 0 0 0 0 C09109;C15387;C20333 Hymatoxin A;1-Dehydro-9-fluoro-11-oxotestololactone;N2-Citryl-N6-acetyl-N6-hydroxy-L-lysine;N2-Citryl-N6-acetyl-N6-hydroxylysine M+H-H2O;M+ACN+Na;M+NH4 Multiple NA;NA;NA 396.1612 58.3 4;4;4 396.2797_27 25838962.04 2458747.625 0 0 19137137.7 18990524.98 24705693.48 25626306.34 23127298.11 25343745.48 23004738.53 21834273.3 15437645.06 21402085.53 27280009.67 24278233.44 27165512.98 26903791.23 21884940.72 23029287.14 14134408.7 21797693.64 35589344.46 16813532.01 17142297.05 17750646.56 24109319.32 6551114.264 31307158.36 0 20941426.96 24008370.5 30743384.41 21628876.12 12300348.78 4232304.474 24911145.97 12764855.91 29953534.26 25309577.02 18535011.72 17169719.62 19144685.25 14785905.74 18017633.6 17787868.55 0 0 375935.7648 3860213.095 0 0 20033090.15 19926924.03 12729137.5 25788400.72 22464003.35 18240617.15 12480579.87 17376808.85 20519982.71 19651102.63 13330629.84 24172117.57 10832499.3 19423452.75 25986184.6 29316971.76 21893671.39 27571604.66 11735197.98 23062712.47 25125010.4 23695327.54 25809823.42 25030947.72 24831670.16 29556317.28 13629771.57 4407274.439 21507247.7 28835187.65 16452449.54 9003994.429 23822700.15 26622593.97 27719595.45 24653563.85 24764332.17 26552389.26 30623341.26 27985046.46 22882179.1 22354928.05 0 0 8911900.332 10303588.15 0 0 25184062.25 24233312.58 22946587 19226341.48 24786343.75 27905411.64 20483609.72 12905232.13 14841096.75 23939130.74 12928398.61 27629291.51 23154722.88 24412159.25 18668782.71 10175271.94 27052307.57 18349551.7 21361828.58 26574629.47 29035892.69 26954248.84 9617525.564 21130063.87 24008527.14 8136847.129 27225532.28 22301065.23 20077288.63 19959203.47 28219319.54 23465641.42 17512245.79 17999952.48 22387178.85 21466151.01 24660976.91 27712446.53 23693145.58 22146609.07 24973898.6 23313948.06 0 0 8916431.625 11661837.11 11390901.37 13403526.32 19882527.91 19819415.75 19069959.9 23914958.44 20544547.86 23117535.49 20239566.97 22092675.42 10545577.54 0 17554974.28 22119681.7 18907063.74 19836085.42 0 0 0 21623832.04 19107358.65 19878225.79 19593105.52 19546979 20713505.61 15619320.74 18408563.62 18496935.64 18971669.27 17600908.78 20027413.55 14086508.75 18295356.57 17552804.49 13870821.72 15477643.24 19055511.13 21896704.16 21099991.38 18990576.81 19053806.92 0 0 11268250.18 20180612.91 C12000 Tylactone;Protylonolide M_[+2] Unique NA 396.2797 27 2 396.2953_27.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2715250.119 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12609377.8 0 0 0 0 0 1978848.27 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6165658.403 10602412.05 0 2661760.371 0 0 0 0 0 0 0 0 0 0 0 0 0 3488405.097 0 0 0 0 1111218.399 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2168075.62 0 0 0 4177346.115 3723383.008 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3385999.683 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2200005.096 0 0 0 0 5239734.615 0 0 0 0 0 0 0 4666952.429 0 0 0 0 0 3423589.029 4871472.667 0 0 3279883.093 6115951.061 0 3748855.815 5238995.737 0 4811538.937 0 0 0 0 0 0 0 0 - - - - - 396.2953 27.7 4 396.604_48.5 0 0 0 0 0 0 600833.257 0 0 0 0 0 0 1920239.149 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2041400.386 0 0 0 0 0 0 0 0 0 0 0 1019500.093 503379.4877 0 0 0 0 0 841099.073 0 0 0 0 508033.7185 0 0 0 502726.736 0 0 0 1217515.345 0 1091088.19 0 0 0 1422985.576 0 0 0 0 0 774496.0832 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 657116.4024 0 491565.9782 614017.7877 0 0 0 0 0 681611.2883 1248499.801 1150031.095 709595.8166 0 1599967.814 0 0 1219108.106 1553185.4 0 0 1123312.357 1426664.305 2410640.716 0 567899.3718 446648.5553 1697805.51 0 0 501474.3476 0 0 1643020.246 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1068003.682 0 0 1050802.417 558824.1239 0 0 0 0 0 643552.0398 0 0 0 0 1304273.591 1892623.12 1056888.125 0 0 3505496.488 0 1121212.122 0 0 0 0 0 0 0 0 0 0 0 0 649184.462 - - - - - 396.604 48.5 4 396.6452_52.4 747330.5104 4560894.487 1868145.63 2980699.733 1407294.467 1894477.253 0 506713.4887 885399.1924 2405115.738 1944978.713 1394879.739 1648723.398 2758097.899 558455.7903 3029054.275 1797617.683 442505.9962 1455950.884 617325.95 819572.8381 3443297.267 160237.4128 1633490.868 1872431.356 4724156.227 1477125.398 1051512.526 3603660.104 0 2074822.423 1163477.118 1334627.261 2002522.424 3007075.061 9167523.679 2152824.033 2108453.568 824550.6241 1030322.242 2066731.268 3140723.75 3677227.979 2082731.552 2101041.857 1868133.915 2831565.75 1284552.932 3769191.765 11947857.58 2740286.849 2870718.919 0 0 1474612.029 1449241.39 1027708.846 1480629.026 969154.0579 1822497.403 916793.9992 1795605.844 1755769.803 568597.5341 685293.6007 492540.063 974522.0079 1359103.724 798730.5205 1623770.042 981364.1053 1297236.061 2368671.203 71652.72841 1112254.298 2375295.032 2054481.109 1946686.053 4368231.133 618935.8568 736823.0423 1239684.346 822279.4628 1795940.202 1156091.597 7100885.133 2212824.12 1502550.794 1330517.351 2156334.961 2242552.681 946969.4095 1334905.254 1246062.084 3205567.705 2097552.311 13866113.94 11292992.88 2721109.952 3591622.785 0 7867114.522 1402465.728 804791.2646 1089320.321 1004620.712 1057575.64 1209884.987 1241910.421 415613.5373 1089664.754 472116.122 2483114.156 874722.7201 1314134.757 1337152.074 1360663.612 1249049.79 1603861.544 616783.8693 3611904.465 1485317.416 4529213.088 413966.2678 2327768.594 1429226.548 1743400.447 1665790.946 2884507.63 2512028.482 1358061.142 998495.4168 2856866.504 992383.3382 1745588.396 1132182.97 1451321.106 1480131.701 1846884.055 1173440.402 725331.0381 6884931.397 2317073.157 1261097.726 13058488.89 7279075.983 2283093.33 2873354.813 738029.1017 995219.1885 1587223.616 807500.3417 995240.3223 2420388.021 1444520.401 1494426.083 1185578.574 1143564.899 1259372.899 1254443.05 1992699.552 2564749.967 1815436.546 10658529.73 1827598.642 1644237.531 1335793.601 720527.9989 1256818.612 1795301.556 1482546.986 0 0 1410510.302 2589498.121 3134836.016 1390545.24 1453129.346 1755252.998 1292981.993 1473415.705 1384475.671 1402763.55 5398610.819 2023163.473 1206296.512 1154507.46 2579481.798 2267631.366 7473301.557 1855882.247 - - - - - 396.6452 52.4 4 396.7424_57 0 11341577.54 9014038.47 8945731.975 0 0 3615693.795 1787004.521 1362718.067 2646074.55 0 3205169.855 1939268.82 0 2633712.593 2622000.733 2105194.471 2108787.574 2703028.176 2141917.89 1839713.882 2218855.473 1695819.248 1408072.575 0 0 0 2040029.578 1526925.034 0 2045225.828 1991233.977 859142.9535 2792656.092 2331106.867 0 1791414.239 2932342.4 754830.7546 2431478.552 2570935.383 2148720.747 0 3670312.45 2242332.702 2404824.58 8902253.751 10136110.49 13205113.55 12350609.03 8294636.16 9345540.349 1664935.295 2374584.889 3004644.571 4742798.722 3634994.573 3035260.679 2977917.854 1904038.195 3023640.897 2403254.824 7021213.457 7774407.777 1278214.179 3012637.581 2675537.578 1970245.725 3762480.119 2687059.479 1658975.996 4953694.867 941935.4539 1068165.905 2281723.036 0 1984979.974 808363.1794 2005477.02 1283969.404 2802326.875 0 1905665.607 92343.74028 3130446.193 1906501.844 2238348.401 2949270.819 2140152.211 0 3053998.081 1692459.097 1784874.391 1786427.192 9446794.493 8560728.025 11859072.19 11200074.39 9848240.775 10148839.59 1106604.06 1014616.119 2808439.213 3091571.408 2206829.597 3379339.28 2752241.4 3981985.557 2478026.444 1053189.064 4759660.456 1256859.881 1438054.575 2011985.411 2483865.892 2780425.489 2443897.65 3206363.363 2765152.642 5803667.563 431877.2802 337916.5719 1783802.405 2217724.667 3397714.153 648065.6175 3077591.313 5496894.719 3556951.959 850196.8154 2967690.04 1714196.18 3341450.147 2275034.738 1850566.674 3066611.603 1403206.701 0 3523223.939 3020165.494 1267202.258 2109883.695 11903807.06 12310658.22 10917275.33 10419005.27 9427732.917 10766918.31 807837.1861 2691968.529 4768243.071 2686723.654 3007048.918 4954985.949 2716103.374 2597100.559 698053.2038 1975744.989 3014146.195 2695310.266 2290646.363 1070721.427 3074015.348 2005572.337 2906723.774 1410598.746 3354866.056 1599620.064 1729382.501 3306740.119 1223341.312 1945435.291 1715742.084 2366262.375 2729769.338 6149950.592 2049535.046 2493343.541 5606509.085 2328229.835 1844538.018 1474734.398 2413387.806 1731843.195 3114967.544 1730721.066 2658821.575 10673171.92 11595607.82 10250198.1 3254342.106 - - - - - 396.7424 57 4 396.7881_48.4 2382638.817 0 0 0 4789659.842 5230742.194 8497455.193 8772250.806 6732520.084 8355668.879 4489552.179 5672256.683 7813690.605 7071633.901 7538918.177 8078983.391 6820768.434 8207052.096 10387616.31 8948567.501 6964921.841 1345995.467 5417824.638 11602074.66 5419815.301 5682913.27 6974092.997 8403807.064 9735225.437 6748025.492 8375429 11793063.73 6634094.943 5237067.107 7247497.851 5983704.398 8135844.818 6229618.645 7336071.43 6940499.987 8931029.247 6965053.865 5130067.493 5405762.157 3880506.545 5035475.232 2002431.098 0 0 0 2165249.141 1528861.326 4548118.025 5659624.345 7663256.859 8228729.203 6361882.013 8988541.255 11943928.07 6785318.779 7297738.39 11012150.22 12740135.25 8441826.544 9372141.122 6396282.72 6159886.969 5252298.443 9445410.256 7391572.258 7127311.002 6995522.473 5194108.336 5775671.808 7463197.723 8577968.181 13001871.62 6086326.116 6002079.163 6873831.411 6397957.552 7876503.089 10586384.2 8076901.209 9072476.06 4883173.39 7685771.004 6563549.847 5136309.497 7862702.433 7079553.882 6455401.828 4005166.752 5387937.32 1327072.303 1527842.819 0 1844491.605 1938854.366 2136122.704 5722451.868 4178515.92 10247575.46 8248492.377 7311583.862 7118176.434 7253473.549 13291480.09 3960641.188 2547653.448 7887986.433 5243307.856 7304371.026 8278652.094 9360456.598 9246253.563 6792948.654 9318599.885 9255762.891 8184949.894 6084363.192 5503049.251 10115219.7 11511403.19 3672713.205 7117597.803 9193507.327 5761363.5 6942090.322 6121011.602 8650209.243 7000517.468 5876301.561 6608698.587 8017435.05 7630387 5210198.705 6077058.011 6675507.647 6920177.889 4992775.746 4845387.694 0 0 1879195.957 0 0 2441807.746 6485441.212 4938728.278 10160558.47 10002925.36 6701256.62 6060100.895 2312949.183 6074642.481 7046023.072 5051493.03 11490213.13 7678616.902 7951606.393 4512543.303 3321699.758 3481277.314 3864770.677 8748209.778 4864745.2 5526294.181 6348055.207 7061955.133 8294683.531 5697231.807 7351876.926 2723227.484 10457317.66 9434294.06 12268124.54 12558606.29 8951289.693 7928688.597 4798974.768 11216897.96 8841099.53 6839804.618 6714547.361 5639463.309 5039136.526 2806825.649 2631999.664 0 2672220.229 - - - - - 396.7881 48.4 4 396.8784_71.8 2412020.199 0 0 342390.625 833705.8696 1034537.512 0 328598.5 0 0 985977.5219 0 0 0 0 776699.0106 349425.6145 0 1004676.22 179011.615 710175.101 1120346.015 0 0 1212843.315 1645492.668 0 462385.5936 428993.2542 0 0 70749.07951 911422.4328 355088.2898 0 0 0 0 0 0 0 621575.8527 1999435.178 766362.6564 1536314.357 1512122.42 787045.8983 878112.6917 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 522195.9589 0 0 930740.2734 0 606472.7082 0 0 0 0 0 0 0 1020133.257 1138597.232 0 0 0 0 447846.3567 584950.1778 0 0 2098552.734 0 0 454039.0916 0 0 0 0 694440.39 0 0 0 0 0 0 0 227686.9319 0 0 0 0 0 0 927374.8756 0 0 991494.5024 372932.5791 809423.3234 0 0 0 0 0 0 0 1064381.346 0 1211219.449 1180117.704 0 0 0 0 637687.3434 591828.9716 0 0 2071897.537 0 0 0 0 311419.6774 0 1501899.275 0 0 1113287.235 0 1531821.096 975980.1801 0 0 0 0 0 458231.6874 0 279517.4523 0 286379.9543 1061143.296 841418.1257 724168.6091 0 1244053.994 396491.7306 0 0 548441.7979 746323.6613 530901.1938 1369547.742 1084605.833 732628.6014 509337.2274 0 990459.5259 - - - - - 396.8784 71.8 4 396.8921_68.8 0 1115794.241 0 0 0 0 0 0 1126628.689 1486229.992 0 1344021.848 0 2047176.449 787048.9496 0 0 129215.1267 0 0 0 0 0 94746.78868 1964942.758 0 0 0 0 897471.9964 324632.412 0 0 0 2665576.602 685615.3943 430688.0581 1052415.206 0 0 0 1202152.73 0 0 522168.1791 0 0 0 1051176.613 0 0 0 433581.8855 560351.6655 600601.555 0 314161.9018 365292.2606 607659.2933 363329.573 350136.6318 0 1097620.638 2389980.294 619919.597 0 306435.9838 671319.645 0 610221.9717 357379.4544 581713.2117 375863.1737 348338.1028 2819685.504 1080905.502 445961.2493 298144.8912 358738.5435 0 310907.7728 505353.1162 0 732336.6823 0 544534.7119 938896.7514 497523.652 534285.6219 1039079.329 556388.0466 2778440.2 0 0 0 0 803427.4665 0 0 0 304067.9149 200414.5471 0 692118.9014 721315.4754 0 367210.6308 630338.5646 0 0 0 327035.4931 0 882243.8711 181262.0995 409802.9558 668149.0796 896519.3454 0 1001563.817 332928.7794 164334.9493 578920.868 763666.0817 551106.4093 0 539069.3247 0 0 0 0 584710.1977 0 298730.5622 746471.0281 340772.8159 337222.2667 0 0 551422.969 0 0 0 0 0 503608.381 0 0 0 0 0 0 297930.5367 0 393376.3199 442845.7128 0 0 486919.5218 470217.7163 0 2144186.337 0 0 0 599129.4597 715246.473 0 232503.3854 0 763863.2775 0 0 2308377.862 0 0 0 410317.2686 0 1759431.159 317814.7383 2566863.472 0 0 0 0 0 0 0 0 0 C06598 245-Trichloro-25-cyclohexadiene-1-ol;1-Hydroxyl-245-trichloro-25-cyclohexadiene 2M+H Unique NA 396.8921 68.8 4 396.8964_59.2 5302393.444 5244809.861 7742751.722 7795168.519 6407974.637 5549565.479 8990194.234 6435002.647 7395051.374 10423175.75 8380899.493 11103941.42 6462390.098 6665795.872 6024923.522 6519793.321 4780692.623 4978934.49 6605164.727 7129034.338 7681909.198 6881891.083 5202367.196 7732721.308 3364466.63 5878825.995 4669695.469 7754465.81 5946222.857 6548134.694 6618333.843 5780010.137 4411579.391 3932872.227 7415383.062 8431801.143 4520855.136 5269653.093 6753120.212 6719615.571 6792239.659 5537600.039 5755299.298 6193463.007 4128746.717 4528874.414 8691153.835 9028513.256 4846526.371 2348992.33 4998431.279 4205176.354 4650123.33 4939798.597 8067395.663 7456738.161 7971789.959 8536677.435 7742783.676 9126389.026 8232258.414 6878107.065 8173039.371 9060085.755 7643983.488 6706876.206 7785650.343 7191199.813 9446786.48 8196177.736 6534382.852 6143383.67 4262257.311 4217662.22 7789496.306 7888793.401 5943775.755 7514398.525 6111215.652 6049048.68 7206233.744 7599395.351 5826111.477 8156684.782 5520183.404 6993228.02 8305754.967 5441494.944 7266179.18 6946704.417 5564088.453 6200532.588 4351187.975 4311666.256 3744845.842 3654832.226 2560675.185 2224593.963 6288299.814 7318063.053 4578641.618 4296977.128 7838355.82 8078015.002 6076456.026 6022528.058 7424450.864 6897372.775 6758599.23 2488610.989 2098366.006 9336277.705 7972725.724 7526449.291 7458662.613 6597347.229 6310939.85 8768977.186 7756564.57 9433920.381 4499185.255 4348369.511 7017284.436 5584009.359 7718512.886 6469886.574 8004178.892 5057076.035 6679140.673 7343752.298 7364646.744 6288629.191 6965225.621 5369567.474 9214718.792 7424132.819 7054478.86 5594442.325 8110681.126 4666579.176 5142907.551 4612691.055 6365054.258 6440590.262 2130361.312 2969491.393 9155598.335 8736747.893 4472174.977 4504957.179 5467569.542 5134701.041 7718485.24 6889083.367 6760912.599 6337932.601 6163047.196 7013195.24 8027337.465 7704238.709 4716869.972 7132884.086 5445186.967 5181901.528 9318325.316 6163198.327 5501818.761 4462960.054 4200937.421 4890845.211 5551840.019 7170101.487 5826586.718 7900924.819 6211141.283 7845519.315 5900289.195 6490960.838 4912041.393 6761941.1 7675101.905 5245303.442 5881102.005 9078193.66 5998192.888 5576376.631 5035339.459 9578528.294 9910348.346 3114740.281 6792777.197 - - - - - 396.8964 59.2 4 396.9227_54.8 0 2942391.788 0 0 1121729.035 3126243.837 7139165.383 6726029.914 0 8478454.799 10432237.83 10312315.13 0 4425950.817 8643041.981 6177088.771 7841928.34 7174928.466 5255808.349 7848010.915 8941077.57 6079056.661 5410118.604 7775084.084 1428265.888 6205937.874 5377313.491 5753180.882 3523549.388 0 6894414.26 1329243.673 4507774.189 5292201.232 5537891.763 8440103.748 4539923.346 4819744.127 0 0 6900204.565 3810011.421 8226838.334 4836789.266 1539959.913 3459896.154 0 0 5771914.696 4064224.726 0 0 2427891.219 5412251.974 5965550.673 7554135.149 11142409.93 3535897.27 9045736.985 3941637.893 3597652.366 5886373.544 3776002.091 0 3585568.942 1598161.502 6864194.918 6611100.11 5529813.699 4087791.513 3257922.191 5541163.755 2608772.043 2361398.974 5214085.399 3787454.665 5419614.693 5720994.911 3638065.269 1045763.419 3973553.387 6301034.942 3144122.125 8250783.806 7585687.108 772963.2004 6000214.897 2971794.693 4203121.294 4891318.377 5670158.808 6579863.751 911977.6816 4421179.946 772977.8958 773403.0112 4492640.618 3736115.946 293065.5792 0 1704740.544 619434.6506 3403314.675 5981619.889 6212106.992 1907074.017 2616195.051 6144456.445 3984848.685 20793680.01 5022853.295 6754189.927 7485293.548 9192390.078 4867901.368 8524177.487 5053876.897 2884800.885 4257963.064 5487188.303 2473891.126 1923409.735 2917875.481 5643458.991 7644475.728 5006991.739 4881387.796 2325332.966 2808559.408 7272017.787 4157893.752 5387945.685 4933012.097 3517105.644 8023906.864 5953784.219 5130469.982 3300633.771 4307632.067 1866397.716 2526875.861 4088753.579 0 0 1896350.133 5211777.944 0 153182.6927 2529044.375 1917975.383 2256310.757 3549905.482 4262834.071 3524520.794 4981089.02 3245156.756 5386517.107 10749954.53 11877630.97 5635336.745 3102379.12 7218225.951 4379075.471 6869153.06 7940728.697 3914674.361 9920563.051 2277426.764 2388774.452 4646022.87 6783617.433 2116834.831 4732900.529 7612359.626 8355220.665 4826433.499 4500400.432 7941385.157 2610935.718 4682777.488 3918369.272 2906635.751 5111391.796 5854758.68 1267339.035 3783288.172 1096950.821 0 0 2406137.327 4982026.037 - - - - - 396.9227 54.8 4 397.0172_69.9 1347775.37 1363074.258 1170839.144 621712.7881 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 737973.4266 787746.6152 841994.5647 1319573.164 588078.5882 1269975.188 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 726205.5929 594449.8537 1071654.836 955102.3242 1019371.605 857409.773 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 912609.0097 806153.3227 977826.7313 869302.2045 1089081.848 773208.2477 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 771775.7783 739690.0638 930636.4413 2152868.577 C18349 4-2-(5-Carboxy-2-hydroxy-3-methoxyphenyl)-2-oxoethylidene-2-hydroxy-2-pentenedioate M+2Na-H Unique NA 397.0172 69.9 4 397.1345_85.2 0 0 0 0 0 851776.2793 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 611215.6062 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139733.3582 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341725.51 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 485697.981 0 538096.5364 0 0 0 0 0 0 390165.5592 654135.2418 0 0 0 0 0 0 0 0 753470.0366 0 0 0 0 0 0 0 0 0 0 411336.8822 0 273052.8815 0 0 0 0 0 0 0 0 604947.0497 0 0 0 0 0 268811.0925 288055.1933 456195.424 526401.8822 0 0 0 0 0 0 0 0 0 0 0 503250.6977 0 529155.3626 461202.6359 1859415.512 0 0 0 0 C18708 Chlorphonium chloride;Phosfon D M+H Unique NA 397.1345 85.2 3 397.159_57.7 2102625.335 1391060.759 1469764.254 1521086.233 6154053.493 6188577.671 2478810.072 6024918.705 2546260.158 20801908.71 2500059.812 1868643.95 2659795.987 3361120.468 2614900.874 3220044.472 5061332.985 2952792.627 3733520.535 56572547.59 3825373.413 5086169.922 3918303.999 10776300.79 6748876.178 5999779.025 3209853.653 2085172.397 3275626.703 3027363.725 3954384.452 3126537.516 2815480.397 3911323.907 3174098.342 2458907.747 2258659.711 3730653.801 3085434.352 2770759.054 3723974.773 5797683.542 3525150.118 3258186.644 5715054.644 6048049.862 1401826.642 1474037.197 1387810.929 0 5699824.225 6503695.501 18344268.24 12267087.45 7358285.926 0 1165864.769 2190511.894 2326859.989 0 535288.3296 3256352.306 5285351.269 3205519.288 1996023.525 4908272.06 1390369.188 1988077.01 0 6129169.092 4305623.883 10073461.51 8870008.261 21051988.81 2676629.01 2844246.78 5733327.336 1545821.969 2563926.088 2201535.539 859799.9942 4005868.018 3160853.24 4514925.904 5388243.92 1483404.431 3821454.204 4344266.489 6531588.808 6924270.813 7611274.715 5680644.333 16059087.9 25934935.03 5477981.709 6295129.661 0 0 470418.8702 0 8016091.713 6945966.163 766138.215 2526932.678 4488554.802 4457426.45 1453491.898 4701907.474 2430596.703 0 8096991.426 0 5193972.644 11689433.99 2159875.57 2840495.976 6091248 1616701.613 7382986.368 4200416.364 5555775.578 6422427.76 3069224.193 5460454.816 12822405.61 3238958.313 2917355.076 6357135.131 3395590.19 5188824.525 5175413.022 5512548.052 4175747.246 16043047.74 5121163.064 3299814.444 2255552.547 11430074.5 4455034.141 40398949.58 10652485.03 10162000.16 332200.0815 0 0 0 0 0 3513128.725 3566461.228 21738206.2 2128442.205 2471227.54 4230643.745 3370396.669 8615838.101 4410454.77 4495155.264 1783533.158 1083011.243 8616457.821 48568705.41 3341072.976 4068208.28 1721093.882 4880289.627 3177652.876 3473414.483 3616188.925 10098740.58 5036942.983 3213789.84 5251066.159 3045303.574 4225137.392 5394224.516 10666496.63 8298178.242 5514052.005 6883560.976 3052486.875 3938209.239 9653324.265 2280076.409 7547846.78 5789795.227 6165163.633 0 0 0 1312760.681 C06958;C07853;C09527;C17303;C17826;C17848 Diltiazem;Clidinium;Phantomolin;AL-321;5-(4-(2-Methyl-2-phenylpropoxy)benzyl)thiazolidine-24-dione;Hexahydrocurcumin;Biondinin A M+H-H2O;M+2Na-H;M+Na;M+ACN+H;M+Na;M+Na Multiple InChIKey=HSUGRBWQSSZJOP-RTWAWAEBSA-N;InChIKey=HOOSGZJRQIVJSZ-NNBUQUNQSA-N;NA;NA;NA;NA 397.159 57.7 4;4;4;4;4;4 397.2002_26.4 1437852.547 2404892.017 0 0 795698.566 738226.6819 2528837.082 4170710.245 4555328.765 3947213.934 5292583.651 2917597.087 4979240.944 3124553.488 2953255.685 5100579.592 2533059.876 2624026.316 4458581.795 3428319.157 4542820.368 2568760.591 4668350.077 2543902.32 538329.8172 651265.1405 5226760.064 7076876.531 3046590.025 1744123.581 4601437.887 5051897.543 5784115.084 5851850.891 4590189.192 1067111.805 3453879.96 5860473.429 5329196.898 3348896.523 2331212.184 3239899.413 1887378.028 2344392.403 386773.9728 488576.1293 0 0 2077249.632 4103681.344 0 0 778130.1446 800051.5989 4541868.238 5333829.97 3011543.337 2339799.834 1813114.113 3506723.655 3322215.712 2430250.069 2815079.204 3435210.217 2995432.893 2333435.801 4472511.887 6485919.944 3265485.742 4113319.602 2996840.292 1894381.821 791835.9933 739188.6362 2112482.462 4788656.248 2005925.941 6744012.443 3684595.329 2442483.118 5311458.564 5764078.578 5166260.272 2123034.488 2324666.48 4303242.68 2895476.589 4690802.03 3790989.617 4032407.788 2717696.43 2192179.151 758524.7746 1075449.098 0 0 4714535.078 3830929.572 0 3216012.492 1389082.125 1474591.939 3813737.786 3814993.982 3861204.088 3107379.296 3583241.712 9192768.443 3716548.059 4388357.863 2280077.948 2204182.456 3104768.826 1972997.852 2490461.846 4109629.022 2868218.146 2021154.335 3389109.269 3169355.254 1628573.836 1132365.44 3296269.004 4524898.815 5920483.452 1360377.523 4067498.91 2827846.014 3242247.632 3225809.762 2686766.378 5013513.732 2822287.579 0 3209724.578 2764353.64 3319300.25 3186666.748 4245014.168 0 1369208.539 1366273.783 0 0 4160003.332 3941111.19 0 3995447.707 1812107.343 1889400.979 1786201.315 1854399.139 3023063.974 2841084.262 0 2150581.199 0 0 4180072.973 3110315.654 3662855.877 0 2452737.106 3763441.869 1984474.516 5300687.993 1916936.893 1445719.264 1677839.605 0 3463249.245 3668768.715 2747831.145 1793201.254 3303193.049 3791346.282 0 0 3295132.834 3675437.557 2803980.877 6844908.457 2136896.477 3679269.39 5477791.077 1602633.105 1733688.284 0 7464598.951 4120203.308 4086351.109 C10658;C12512;C15382;C15440 Magnoshinin;Eplerenone;Estra-135(10)-triene-36alpha17beta-triol triacetate;Estra-135(10)-triene-36beta17beta-triol triacetate M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O Multiple NA;InChIKey=JUKPWJGBANNWMW-VWBFHTRKSA-N;NA;NA 397.2002 26.4 2;2;2;2 397.2655_34.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4250525.351 0 1278806.56 0 926678.4222 0 0 9619098.372 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6169126.176 9011984.444 0 5934194.796 4045422.371 8262501.189 3176882.054 0 0 2598626.452 0 1944962.865 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8042825.134 0 0 0 0 0 0 0 8985936.634 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 819764.7074 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 35023127.24 33843631.32 34257096.44 0 0 0 0 2016178.191 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 397.2655 34.3 4 397.2713_29.6 37633998.18 35337029.6 27294956.45 28454615.7 43040250.35 36297556.87 81693120.56 65540264.34 48557286.78 79552702.88 75029516.96 70285755.48 76004588.24 91024180.57 100930717.2 89142846.74 82716170.14 84786006.9 80519099.15 91445842.47 68418385.49 52824793.83 71704872.19 60641622.65 36132077.6 39716766.92 72283909.62 70432430.81 84956830.68 42195371.5 83208364.84 91406482.85 74081539.16 106650769 75426607.05 40448282.48 68990733.9 68891928.8 108101530 70286418.35 75774104.5 78271726.51 58886826.89 75680714.08 35693647.5 34045528.63 25701987.24 24540125.22 27487255.42 33400355.74 22672821.3 21583832 37307910.95 36597605.84 64882004.86 79725896.7 55004077.87 77159462.66 71342798.34 84446314.86 62740755.19 51618827.92 42631854.48 80315945.32 59149983.29 68211386.63 68251596.67 85677680.18 79258669.85 76336670.13 79312047.19 54660009.95 40780103.12 39649662.53 69795102.69 98771392.04 74150805.12 82178416.79 50909974.03 64309228.12 87510024.98 98851546.33 71228030.44 65623547.28 95928930.74 114022462.8 75640216.93 86296881.92 65160816.47 70290616.95 98948488.38 99612973.73 37715255.04 35278790.26 20336802.08 21055289 36688312.42 42468180.08 19463358.65 18736165.27 37035816.91 35424095.18 76518986.19 83297098.29 92682694.2 81690684.8 71691209.87 73160983.47 52161433.99 32797580.44 68561233.28 83808303.61 63557666.6 67063932.43 88219460.88 73548120.81 95390820.37 64319847.33 90073487.2 95661091.24 36853787.52 37958451.67 80496618.36 81215804.01 96011012.17 77227403.16 72629457.12 78815156.03 84917880.91 96396721.95 70160477.26 90370479.43 79193089.69 70491318.32 58883492.38 76949408.26 72364678.07 93162061.03 91873791.49 71080870.72 33529459.76 30102478.39 17636672.54 19318022.84 48846008.02 40869240.14 29335566.73 28107401.9 50559668.62 47214508.35 74590210.96 75519784.68 79233104.03 80136726.84 97373450.94 77698431.4 56878002.33 48977234.94 72462522.5 80775149.56 67847688.98 64335705.45 23289166.81 24272931.85 23898024.99 72260854.76 91308907.97 48077962.89 45346896.56 80960629.9 80823999.82 76257466.03 88739881.72 88837612 74770364.95 73298732.71 80673058.93 93788738.39 51481380.7 91442505.69 75723237.15 96736448.06 102239040.9 91145602.96 74225369.76 37896725.09 41194262.59 26662957.66 26311328.77 43282936.65 47695063.15 C14640 Estradiol 17beta-cyclopentylpropionate;Estradiol cypionate M+H Unique NA 397.2713 29.6 3 397.2805_28.1 1373543.365 0 0 0 524917.5282 1467399.613 2223732.782 2956196.504 1169516.757 0 3402034.68 2344046.605 2747953.432 0 1390264.632 0 2774555.597 2366940.587 2341473.261 2323152.93 0 3021943.188 3222383.139 5114621.745 1279795.336 1006454.905 10130309.5 6058410.757 1817177.506 5595084.012 3277403.268 4368834.469 3307135.551 2436262.099 963470.0319 6401180.33 2360649.599 0 3071769.91 6800635.328 2181720.12 2422564.208 0 1228396.459 1412577.594 1227942.287 0 0 0 0 0 0 1721262.563 2879975.302 2856793.261 2296398.924 2599933.747 3262221.045 6360359.261 4160010.177 0 1758228.128 4224696.585 0 0 2423946.17 3597428.787 2741479.467 4113798.679 2897851.377 6524789.119 5814313.982 1264015.778 2900214.025 3126302.203 5698723.477 0 3786855.965 4963105.701 0 2241886.674 0 3207648.245 5599109.604 4507875.219 4007770.175 3561568.858 3089198.585 0 0 3930378.632 0 2127705.765 2007742.364 0 0 0 0 0 0 747423.9157 981397.2134 1707285.815 3721126.99 2355917.37 719429.8555 2430486.466 6015604.257 6637790.824 3610856.931 0 0 1957835.793 3307617.471 3832172.736 2909907.303 1954273.881 3688311.842 4165900.942 2333915.816 1277389.264 969951.2382 3363068.528 6090014.928 2935304.457 1328078.067 1762454.863 3192285.401 2921665.525 1866944.087 2148172.132 0 3619104.843 4452409.57 2419585.114 2322137.545 0 1111788.774 3133113.022 3532619.102 1375819.261 642489.0005 0 0 0 0 0 0 1670697.969 1900053.259 2129916.102 2218140.884 2148851.884 2325876.221 2341005.982 2211619.992 0 6289364.269 2431791.821 2200334.274 2097757.345 2443434.283 9435319.598 10762121.05 18540982.03 2520541.622 2025790.678 2005379.895 1582854.854 2076906.592 2173098.25 1994571.169 2340460.406 2467114.152 2640801.637 3169810.867 2560820.158 2959429.199 2611817.097 1893416.302 2357479.943 2003699.508 2257840.371 0 1969978.43 1744048.678 1717294.921 0 0 0 1981751.873 - - - - - 397.2805 28.1 4 397.2923_26.4 14930344.92 2677656.357 584682.1021 597344.8651 11718710.97 11492843.55 11672065.78 10545725.65 8817392.345 10421030.06 9495639.324 8326180.273 7365044.888 9772249.898 11168094.45 10692107.2 10994647.72 11249095.17 9770848.058 8792594.289 6132627.557 8248721.871 14951394.63 7164846.561 10366671.27 10672106.67 9673010.411 5311186.877 12472249.81 1951378.104 7796105.996 11235526.07 12189210.83 8773588.707 7205909.839 0 10194287.36 5986960.413 11386922.07 10707541.98 9198169.903 9027917.388 9492701.428 8540996.879 11261997.73 10620868.16 467843.7209 486196.4031 1621293.256 3257332.21 0 0 10644186.53 10593579.89 5907421.691 11425930.81 9452280.901 8034688.233 7070652.832 8310332.417 9485299.478 9204984.296 5700083.747 9559819.401 5506409.581 9130303.912 11262534.41 12496065.56 9930575.385 12234163.39 6821028.217 9888360.956 12143663.66 12020691.99 10411959.57 10491201.42 11456376.69 11812892.97 6677655.757 2312464.515 10563995.23 11002635 7286894.669 5183551.724 11547065.51 11586640 12891232.51 9327798.17 11251806.53 11340085.1 13324410.63 12947649.7 11441856.35 11611024.33 0 0 4347038.814 3546976.691 0 0 13203638 12703350.18 10359260.74 9117534.328 10335659.73 12743692.33 7962261.139 6748056.644 6183835.906 9465391.243 7377530.681 11379481.18 10471088.54 9047607.245 7651776.641 4753007.383 11191836.21 6624841.817 8701135.296 11502662.58 14717584.21 13433769.43 3589860.1 10358061.9 10354649.63 5315701.088 11164414.19 9835369.24 8154266.512 8962257.891 11842552.33 9945430.313 7521365.008 7350683.394 9278859.637 10188915.3 10948035.18 11834908.05 9628308.161 9427757.103 12523686.8 12197732.55 0 0 4312534.034 3034537.388 753069.7575 1338419.875 11877351.28 11932018.93 9264189.309 12349568.33 11491690.63 12707907.38 10352664.08 13120466.45 0 2800589.046 7129633.116 12492233.07 8395210.054 9840499.617 11208919.09 7988949.183 4956374.949 10514746.37 9504445.598 11461082 11487440.62 8387829.613 10758515.31 7505113.905 9156339.931 8880245.509 8928812.516 7396669.558 10486620.68 5421462.303 9493811.5 8235878.955 4450549.651 5849010.53 9326819.159 11292182.85 10955765.11 11352444.06 10942881.97 1429595.622 1113994.815 3287202.767 14513479.46 C09675;C16146 Guaiazulene;14-Dimethyl-7-isopropylazulene;44-Diaponeurosporenic acid 2M+H;M+H-2H2O Multiple InChIKey=FWKQNCXZGNBPFD-UHFFFAOYSA-N;NA 397.2923 26.4 4;4 397.3664_26.4 2442693.726 2829506.781 0 0 2254375.019 2100848.51 3988886.462 4165491.308 3687789.764 4137495.894 3375535.062 3677404.411 2955026.945 3161612.781 4905676.602 4054393.03 4109224.576 4695976.274 3532544.07 4612976.849 4044513.331 3299673.302 4869644.964 3474625.762 2061853.184 1892873.035 3628341.74 3622482.583 4087229.814 0 4265775.904 4298502.772 4701380.585 3915412.493 3426502.54 2759588.994 3682519.458 2102422.153 5004226.629 3540270.181 3496456.764 2284834.74 3292068.037 2496465.584 1866166.454 2010809.392 0 0 12728654.65 0 0 0 0 497282.2922 0 4102620.774 5958333.507 5729089.307 3492414.148 3429542.124 4514160.575 3140126.992 1708258.943 5999104.462 3046706.157 5320965.569 4001602.435 3468348.8 4728414.762 4880382.512 3459670.858 5095555.827 0 0 4157565.953 5597847.296 3325164.012 1873612.014 4392732.394 1511939.506 4500661.834 5894980.076 2790926.558 5029439.132 5667501.877 3844201.414 5317139.511 3819143.005 7450212.859 4889701.492 7342640.484 4425445.439 804633.0149 0 0 0 0 4906823.136 0 0 1475084.495 1594214.783 3463299.462 3724837.997 4397530.265 4728211.48 3481778.434 3773326.842 3760670.581 4702474.74 2808470.09 3356158.54 2812776.364 3668186.971 3077313.161 3311972.655 4050862 3322877.904 3034188.93 4111992.007 1905083.237 1486630.861 4113460.574 3830945.987 3911549.6 3457647.984 3227102.171 3363488.117 4075353.7 4647620.019 3823606.1 3556103.078 2646095.891 3677190.964 4179658.756 3251109.627 3802667.978 4683836.316 3883018.974 3461884.659 1250217.778 1296875.701 0 19697707.46 2928426.355 0 0 0 902211.1943 1163338.411 3800219.184 5625949.313 5665052.267 4374405.702 6000309.739 5371616.167 1039587.79 0 3474428.486 4391859.844 4927205.87 3481317.927 5003652.572 2214406.473 4647550.228 3301625.774 4837717.231 604508.7012 1678618.281 5472634.235 4749220.905 3729758.673 4307364.296 4436980.124 2662566.908 3384270.686 3489367.562 3635922.459 0 3911339.295 3746869.172 3962804.779 4238448.61 6231766.095 4665261.316 0 1371328.423 0 0 0 4723084.223 - - - - - 397.3664 26.4 4 397.7762_30.2 0 0 0 0 0 0 5220719.636 1785843.361 4316078.763 0 2147123.821 2781490.604 1561115.248 1358724.824 0 0 0 1832657.647 2186309.638 3372259.809 2074382.938 9020081.717 2132590.852 3199497.31 0 0 2471107.631 2857632.664 1073099.262 9635630.576 0 2583351.288 889719.6923 2940662.662 5875795.444 10123230.6 1633118.017 1304583.671 4067253.021 2717525.375 1944426.715 3620559.466 2518225.819 1763025.886 0 0 0 0 1318840.663 521273.4921 0 0 0 0 2136458.554 1776180.628 0 2681354.912 1762438.318 7046775.411 2440308.361 2067901.682 3173404.088 3065461.818 3410047.103 3212469.94 8198614.873 2288258.486 3595625.936 2474411.731 3247065.462 3134656.73 0 0 2891692.892 3316357.399 2679961.417 1729464.439 2969377.791 8491642.242 1206685.775 2595654.955 3134601.89 6333626.457 6230760.917 1027712.335 2337444.93 3103669.39 1550486.077 1184517.459 4617154.611 2048827.601 0 0 0 0 1341613.657 1724415.277 0 0 0 0 1189995.348 4661913.751 8804353.906 2121281.701 5924373.236 4702799.949 4030955.698 1998588.803 0 2143325.193 4979815.536 3485771.479 3458331.793 3026988.042 2992376.055 4933567.447 3178459.547 2077078.67 0 0 6653673.983 4742608.879 4250103.15 0 1152781.788 1268693.953 4973401.922 1373590.029 1702090.791 1980093.509 2907544.831 3669396.449 2543584.719 1285079.232 1564697.123 4578293.358 2489887.349 2620524.005 0 0 0 0 255302.2069 0 0 0 0 0 3244724.337 2210529.264 0 0 2524863.257 1841629.548 10692910.07 11558502.3 2863152.116 3061992.343 4077445.727 2403355.637 0 0 2611260.004 2486387.679 3639062.165 0 0 2796272.995 1334379.804 2945090.875 2262466.851 4515532.428 3830989.971 2324357.037 3418876.055 4837882.765 3780463.011 3340035.994 3922051.126 2974437.408 3500771.721 0 1320736.112 0 0 0 0 0 0 - - - - - 397.7762 30.2 4 397.8599_70 1958286.886 0 0 0 0 67949.73007 0 0 0 0 236527.9865 226027.3932 2415780.849 280791.5853 529354.3311 556174.0074 0 0 0 224162.5914 0 0 743984.1553 0 0 521367.6993 525794.9287 434718.1328 239318.2045 0 300960.8668 0 0 522896.6601 577475.1133 0 542462.3969 711923.0202 0 0 624089.7422 0 0 0 0 521137.3431 0 939279.7391 1325436.265 0 0 0 0 0 0 0 0 0 0 822051.3856 266023.7003 0 0 1552663.137 0 269128.1593 0 320465.0978 592236.3301 0 555287.7715 0 0 0 0 0 0 0 0 211627.4903 0 0 160232.9444 0 530736.7014 2280038.831 1390214.419 0 0 328986.2405 0 0 468207.5381 425923.6862 0 0 0 1366608.808 1365842.258 0 238913.7267 226647.2291 0 0 1736512.785 0 573603.3083 0 0 0 0 0 0 0 174120.0489 0 0 194241.2356 0 334155.7678 0 221065.8226 0 0 0 0 0 0 414282.6286 1708098.707 0 0 748239.8382 151590.8234 615525.2545 0 0 0 0 0 550303.6274 10378.52809 0 1095504.002 0 548894.4705 0 0 0 299417.5688 0 0 0 0 0 0 0 0 375766.8743 0 0 665442.2776 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244078.555 0 0 515828.6999 0 0 304949.9796 460402.7992 405250.1622 942461.1428 630350.8405 0 1267783.478 - - - - - 397.8599 70 4 397.9107_68.6 0 5892127.731 6054438.452 4842409.094 2433889.637 940225.2315 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 826282.7147 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 779076.14 0 0 0 2512067.677 4801428.148 2638810.703 3408131.749 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2212641.34 1486773.362 4469204.892 1187717.75 1610342.557 5318527.121 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281493.3088 3228641.882 0 4745952.303 2389876.331 3590468.467 3083184.319 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1543149.678 1000179.139 2142312.921 1212953.524 C18677 Chlorethoxyfos M+ACN+Na Unique NA 397.9107 68.6 4 397.9184_60.9 4927267.199 0 0 0 2598652.479 1589450.065 1654379.804 1258393.584 1716976.144 518802.628 771691.6232 1198802.016 880806.893 1382357.179 1027473.609 1334819.054 1976154.308 1745840.073 1113789.872 1061672.973 1141384.208 1281578.87 1852883.11 1403888.815 1719682.49 1707042.963 1322123.807 295181.958 965949.6202 1450575.93 1110100.395 1111474.933 1824721.32 1335256.267 1387550.923 686141.0811 1510843.999 1262744.18 1100786.285 1527687.131 1548065.228 2076452.504 945997.4555 1146872.104 1611337.043 1401436.798 1645836.543 1771033.325 0 1483036.978 2723332.444 2752572.564 2547476.628 2246474.257 1321351.226 1121010.699 1223493.692 1494791.838 1598581.009 0 1623254.332 1428181.958 1644536.717 1137944.788 1763551.884 1489710.813 749704.5407 1376608.347 623370.4328 1608619.421 1309733.37 1934261.7 2420409.419 2114627.506 1102096.365 902766.1024 1406209.356 1053859.858 964538.1486 988624.4719 1109139.627 1709481.759 797306.8947 1317421.553 1088415.654 1126842.832 1729461.678 1147572.745 1281520.223 827307.4048 1423337.441 1015849.632 1594062.108 1602757.214 2746137.094 1925810.528 0 760731.0616 2021656.395 2275075.953 2065639.81 1925500.28 2450561.337 1129952.613 1236117.9 1503677.941 1157402.127 1584127.489 2643781.656 808584.569 3354869.597 1063552.493 1287782.169 930664.4928 1129976.51 1332911.82 1285467.859 1137570.84 1061854.564 951728.1281 2148529.333 2237455.755 886011.5472 1899998.791 1531117.567 1024285.045 1414940.636 1461287.803 989595.5367 801932.938 937775.9367 1644698.368 1059080.029 813349.154 1456852.009 1601125.735 1039041.909 1135908.756 859542.2257 1911189.632 1995145.46 1806886.258 1376449.843 1690874.547 0 832008.8362 2724341.375 1240513.279 1988544.08 1595476.381 1145681.34 1181656.712 1307852.794 1066274.133 1098011.425 1186513.662 1325288.459 1156004.969 1083026.953 1037670.487 1113857.615 2279221.278 1564584.485 2978049.092 1992184.834 1272722.687 1580101.002 1766184.838 1712726.797 1202167.401 1260793.393 1991200.257 1558185.976 1390395.606 1254421.388 1494955.283 1473047.569 1282773.962 1255042.086 1056301.719 1667057.632 994869.925 1579208.211 896103.5962 1254968.97 1556192.016 1402444.758 1120760.75 2454922.209 0 1043035.98 C18908 Chloraniformethan M+ACN+Na Unique NA 397.9184 60.9 4 397.9364_67.1 1356758.681 2317110.071 0 522076.9218 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1634826.856 2477368.829 2803450.026 1860772.877 1278016.457 2473765.731 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1386026.781 1710670.031 2955407.784 1419272.438 1182459.55 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152752.8004 0 0 0 0 0 0 0 0 0 0 0 0 1160565.266 2022063.478 2028245.855 1341338.842 0 4006382.627 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1147549.909 1006626.128 1828679.322 2591481.944 C11067;C13478 MC-3761;Luliconazole M+Na;M+2Na-H Multiple NA;NA 397.9364 67.1 4;4 398.1281_89.1 0 0 0 0 1860643.438 1859875.021 189051.5548 143544.5082 1161997.187 0 719989.5574 1054108.581 622693.3688 412880.7656 391749.9378 330966.5612 574387.1429 44248.23164 522388.921 0 588964.0059 601118.6887 305473.371 519065.1414 1909351.307 1984953.791 323517.0268 611100.7764 228893.1276 801133.2469 439299.9369 783698.8721 803914.3365 248589.8905 253602.8254 1197144.622 1153774.516 257160.1977 134096.7211 583000.9702 86288.35432 548927.3793 317804.8869 235524.6944 2025206.707 2023530.136 0 0 0 0 0 0 561169.6905 493750.1435 452364.9391 0 160827.7123 249352.6509 191041.173 635139.3746 81368.61013 182938.5118 1232224.691 277135.6947 0 0 56254.6654 348557.2556 965593.7883 881657.7602 151767.5976 1457723.785 406149.9622 492731.6572 2417779.333 458055.1663 532856.9684 80527.50061 382910.5991 942824.1605 199344.9158 444555.9987 559743.5916 1337554.382 915589.8678 885576.3987 1071557.241 676984.5055 528652.2382 1207182.133 323480.9115 1089507.45 2169055.044 1946678.437 0 0 0 0 0 0 430115.8389 424016.2033 899180.6892 274209.1039 523303.0189 0 496940.3657 323982.0572 381104.7291 3771145.719 1129758.464 171733.7592 1101944.077 0 330540.6014 299287.1489 496018.4237 780343.2033 407237.3169 386356.8197 381197.458 461764.955 0 416797.405 0 693528.1932 0 630518.6886 856298.3932 921153.3096 717070.9413 542498.0503 1063667.978 428647.4534 908088.467 364179.6457 537809.6658 464630.8427 0 426859.4817 1294853.455 1292207.245 0 0 0 0 0 0 248939.0956 230836.7967 664796.0718 0 0 195175.1732 733066.978 503731.7415 282394.4127 0 212075.0636 1215624.923 1074352.503 811740.0418 1111269.471 0 0 1412687.211 233939.6158 235400.6556 120876.9105 796877.818 520064.458 2955561.935 0 849534.2389 866345.272 1831354.156 860557.83 0 454185.1349 897228.2666 647887.2958 913189.8623 352342.0738 365745.7155 869471.9124 1214650.519 1261675.659 0 0 0 0 C01814;C11190 Haloperidol;Rhodamine 123 M+Na;M+NH4 Multiple InChIKey=LNEPOXFFQSENCJ-UHFFFAOYSA-N;NA 398.1281 89.1 4;4 398.152_31.7 21208064.23 1018287.304 1602513.71 1709844.677 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2046202.964 1882000.889 355380.0322 1835716.573 4631685.795 5514238.455 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6049229.759 5813466.422 1538604.552 1724976.976 4621986.047 5150540.198 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5345869.329 5118050.674 1973831.42 1956620.65 3037083.05 3119617.879 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3320345.386 2837194.812 1771923.103 27600158.49 C07661;C07675;C10380;C17972;C20082;C20418 Gatifloxacin;AM 1155;Pioglitazone;Rosmarinine;Senecionan-1116-dione 12-dihydro-212-dihydroxy- (1alpha2alpha)-;Fortimicin AO;Pseudaminic acid;57-Bis(acetylamino)-3579-tetradeoxy-L-glycero-alpha-L-manno-2-nonulopyranosonic acid;NN-Diacetyllegionaminate M+Na;M+ACN+H;M+2Na-H;M+2Na-H;M+ACN+Na;M+ACN+Na Multiple InChIKey=XUBOMFCQGDBHNK-UHFFFAOYSA-N;InChIKey=HYAFETHFCAUJAY-UHFFFAOYSA-N;NA;NA;NA;NA 398.152 31.7 4;4;4;4;4;4 398.236_26.7 100208.7189 0 0 0 0 0 0 0 0 0 0 0 250795.8663 0 0 336834.1921 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257555.7523 0 0 0 0 0 0 253782.5419 0 0 0 0 0 0 0 0 0 0 0 0 0 259253.6724 0 0 0 905197.4977 0 0 148387.8644 221816.6075 0 0 0 0 203833.5169 0 193543.353 414365.7887 296733.6595 0 0 190221.949 351643.4901 0 155861.3116 0 0 122179.4845 0 0 0 0 0 0 0 0 0 0 0 0 0 0 42286.25535 0 293048.7061 0 0 0 0 0 0 414947.5111 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212218.3787 0 0 0 159797.6766 0 0 0 0 0 0 0 0 0 36359.91135 0 0 0 0 0 0 0 0 0 0 0 0 0 277443.5033 259862.7643 0 0 409554.5953 0 160800.0722 0 0 0 0 540191.26 0 0 0 156986.6752 676555.7134 0 330357.6476 0 0 0 0 0 0 0 0 0 91426.84182 0 216893.6454 0 284758.7766 0 0 0 123958.5677 C07004;C08608;C10250;C17975 Fludrocortisone;Norbixin;Chlorophorin;Fortimicin AP M+NH4;M+NH4;M+NH4;M+ACN+Na Multiple InChIKey=AAXVEMMRQDVLJB-BULBTXNYSA-N;InChIKey=ZVKOASAVGLETCT-UOGKPENDSA-N;NA;NA 398.236 26.7 4;4;4;4 398.2411_35.1 94178436.59 120807210 27412430.42 26606403.77 25627195.44 24456796.61 49588831.58 48849937.73 64044159.46 60381222.53 40913527.78 53495224.83 32432504.69 40339275.11 44259974.81 72067648.94 40828703.89 71128832.03 42082766.93 53968335.49 45921850.08 79289497.37 107545984.6 42582393.28 23180800.85 24553022.89 55447909.76 34810134.49 69156374.73 13964006.29 42670760.81 41195206.04 91096827.83 44270135.21 78414616.55 14984496.09 74801438.76 58954121.48 78709179.91 39297388.32 56897355.67 51394609.2 78802661.71 42387139.62 31458812.73 30011975.59 23075788.63 24545283.33 130612240.1 32387877.57 18652937.84 17563644.28 20443063.32 20411135.61 31729463.51 50773030.63 77021524.7 51616708.6 63698453.2 47023407.01 47040172.89 56311439.13 35668464.81 75784095.53 58683677.78 38159214.11 42617272.53 58564502.08 53952262.7 43731805.36 83170268.64 45483170.98 23828788.44 21553932.29 99665490.36 42106027.56 41683627.59 104274328.7 36979997.78 110037741.9 35102632.51 53715596.15 75710154.17 63824401.92 31559727.02 102912270.7 74021863.03 104502335.7 66954572.45 114551939.3 73966101.35 72203183.61 35941507.68 32825148.7 19066638.15 19398913.66 42819328.96 45549113.41 20619693.78 24476555.54 8303600.845 6717775.855 56758193.86 55205275.19 86385993.92 85554690.43 50841250.06 70627922.92 72178474.88 52688182.49 61194205.12 53058000.48 74602479.22 73862342.18 38853206.54 59230282.58 50769788.98 41671006.42 75964548.78 47785309.6 10780641.46 8460844.354 68316815.21 46265227.29 49906971.57 78861561.14 75525592.88 52376736.44 44685646.44 57791012.29 80940839.28 71938943.62 67233897.9 55710542.38 59708007.23 63091264.22 162088518.3 60465911.62 66237017.15 52239988.81 30411920.02 26918682.19 21748843.53 20177287.78 50554804.23 53944363.3 18904417.2 21973770.32 52152358.22 54105010.89 40794685.76 66501458.96 59431432.81 69512126.17 49943454.14 102875413.7 19705305.16 10026638.86 31048435.27 68096030.38 35148966.93 52877970.96 52516257.19 52016169.56 74098388.58 38480836.85 65756893.6 52422736.27 46579618.22 53910022.19 40576613.11 36233184.35 44941986 88185130.44 23781079.27 67162083.01 32791810.26 41911872.25 115989007.4 88407845.56 47682590 79315912.41 99235796.69 95786649.4 76895325.04 29571774.84 29145637.63 22904177.17 23519991.57 52845187.35 66983282.2 C06497;C08518;C11298;C17975 WIN I(S);WIN 52084 (S);5-(7-(4-(4-Methyl-45-dihydrooxazol-2-yl)phenoxy)heptyl)-3-methylisoxazole;Belladine;N-Formyl-norleucyl-leucyl-phenylalanyl-methylester;f-NLP-ME;Fortimicin AP M+ACN+H;M+2ACN+H;M+H-2H2O;M+ACN+Na Multiple NA;NA;NA;NA 398.2411 35.1 4;4;4;4 398.2744_29.1 10976265.06 10531952.27 19002475 23506771.32 8041029.57 11750370.71 19722075.72 17382044.86 12836554.59 19274058.95 21296732.14 19624708.61 22831771.76 20795425.88 23873729.51 21902172.69 17677309.69 18575498.66 19111905.19 23116419.82 18508977.65 15634606.3 17107725.99 21332357.64 7500523.197 10893320.68 23344834.16 20697489.2 20673015.39 10688752.22 20684228.85 23073014.97 16873806.44 24384207.43 16809408.63 15795303.31 19064846.99 17791630.48 24151517.37 19717501.52 20501665.03 20991477.78 15325674.36 18482954.8 23303504.54 23952985.89 9242591.725 13407162.1 46587592.73 7004181.728 21368933.5 11129586.8 5900911.148 5457342.604 13842285.8 18959423.24 9757373.927 23713313.85 26275614.67 19227744.51 18527409.54 16478944.97 15086975.28 18046300.75 16105752.61 23024070.82 22966465.78 23626524.98 24540867.45 22136947.52 25308246.89 19936945.23 6706751.561 6301792.468 21272262.78 32155729.7 24404963.73 24193730.83 16942593.02 16149918.15 20185596.11 28054552.24 24075348.52 18297631.53 26413440.75 47272666.6 20697563.32 25746905.19 19382489.84 19366333.66 26696397.6 28817515.13 6945392.562 5601761.798 9380060.585 10778271.73 26877265.77 9021513.579 36756286.98 34591295.16 3803855.295 3485445.921 21447430.41 22393514.48 24177963.25 22936125.94 23593325.51 26176899.38 22777781.79 6861420.649 16894811.32 22701915.81 19410682 24042716.11 29337249.74 21038287.92 28874108.68 21696327.27 25740574.8 28412023.71 4145254.374 3887801.874 26557201.02 22014485.7 27760542.03 23140565.01 19996673.94 18519338.93 24621672.72 33623838.63 18289035.19 30485649.44 19412907.12 24226280.7 11138040.85 20511077.5 19253022.31 26292371.84 26908348.12 21966635.95 2247994.375 1799386.444 0 0 9697672.727 17937049.4 4320139.526 11555643.49 9824303.031 8798873.675 21346865.46 20329000.97 18920519.41 19898784.29 24591017.34 19594535.5 11070355.21 9297524.855 25462065.19 22159678.81 21708409.88 20248297.1 4467106.087 9968224.381 14773913.78 22461676.42 31106731.73 8411832.311 8416066.709 23949785.61 21837314.11 20463703.92 25417861.46 25596891.95 24835386.57 23920748.24 23922799.64 27142047.12 14889280.76 22277984.16 17666210.09 24427402.51 29289352.35 24625344.65 19554273.11 6599921.285 7344445.313 19166082.92 18254607.84 57663809 4347685.835 - - - - - 398.2744 29.1 4 398.2907_14 0 0 0 0 1891758.657 0 907235.5022 1393289.773 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1615456.15 1519919.095 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 113661.7275 0 0 1067225.994 1316712.884 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2398243.678 0 0 0 0 0 0 0 0 0 0 844857.7045 0 0 0 0 0 0 0 0 0 0 104525.1019 0 150216.3508 0 0 0 0 0 113406.0526 91132.1291 0 0 0 0 0 0 0 85878.6846 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 113680.6452 0 0 169348.0703 155237.4205 1891683.182 210613.023 222596.3395 0 0 0 0 0 2876567.38 0 0 0 0 283642.3176 0 0 0 0 0 0 0 0 192717.3527 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 398.2907 14 4 398.2953_26.7 2408205.174 0 0 0 1841672.093 2009455.468 2141425.485 2177621.303 2890298.793 2564529.318 2476154.143 3042796.474 0 3048017.272 0 0 0 1988752.496 0 0 0 0 0 0 1764217.013 1833858.935 3036060.742 0 733429.5798 0 0 1722693.01 1161052.639 0 0 0 0 0 0 4057999.597 0 0 0 0 2911068.671 0 0 0 0 0 0 0 1930533.475 2319153.518 0 0 1044626.131 2531307.38 2696422.266 0 1546945.578 2042689.25 2143648.969 0 0 0 0 0 0 2236819.96 0 0 2487446.848 2323338.269 0 0 0 0 0 0 0 2588044.681 0 0 1505869.576 0 2942825.645 0 2462571.916 0 3133137.979 0 2182929.408 2194353.529 0 0 0 479210.057 0 0 2059292.583 2183506.023 1233449.702 2979913.5 2980301.403 1793054.573 2175920.684 0 0 0 0 3029566.84 3051100.349 1680949.757 0 0 0 0 0 0 2576364.42 2083445.815 0 0 0 0 0 0 0 0 0 0 5696768.024 0 0 0 2672676.163 1521615.47 0 3223538.47 2033350.567 2040523.468 0 0 0 0 0 0 1943993.406 1870836.652 0 1689629.636 2110570.671 2544910.8 0 0 0 0 0 0 0 0 2124905.275 0 0 0 3414611.893 1791497.665 1609529.877 0 0 3366427.269 0 0 1099977.018 0 0 0 0 2421897.664 0 0 0 0 0 1896815.311 1710113.773 0 0 0 789879.3188 - - - - - 398.2953 26.7 4 398.3109_27.1 1403253.767 0 0 0 0 0 7670309.154 14628565.08 13090251.82 11166778.73 21782188.58 18724548.39 20319537.87 12763789.83 13593683.67 12172936.6 12501814.86 12601786.15 18698935.95 12517995.58 15758952.53 11897842.99 0 32660217.07 0 0 23168286.88 30438529.52 12251856.61 0 15508604.6 18164679.73 0 12111970.26 16524731.64 0 18565389.75 11008101.43 12686245.27 20800419.73 17846296.03 17098154.09 10768724.06 10654351.03 0 0 0 0 0 0 0 0 0 0 15698949.39 7822711.252 0 19182627.79 11495244.56 13385401.48 15321048.41 13287246.09 19292149.1 12539426.04 12274833 23009587.26 22078937.68 11151786.56 22038327.78 15901578.12 29290845.8 23248020 0 0 17621411.95 25791336.93 22682780.06 14339054.33 20075534.52 13157737.86 14074084.57 15865420.26 20055385.36 10920732.45 15040538.59 11404782.81 11162909.96 17618575.97 12632106.25 8895400.958 5640784.747 19483442.98 0 0 0 0 0 0 0 0 0 0 15481518.33 19754487.8 12020447.43 10425919.67 21624897.02 30720730.86 34064513.01 17303117.96 12558241.55 8889522.172 15221683.53 23018522.31 26652754.04 16005940.3 14359549.15 24417853.15 14061223.45 13675780.97 0 0 10541773.04 15040881.22 12514741.23 6521582.327 11906221.31 12544040.16 14882057.61 11669539.11 10946366.57 13351390.45 20287364.53 22628164.81 13704131.8 9514518.641 9696907.783 13865099.49 16429624.44 20032932.37 0 0 0 0 0 0 0 0 0 0 14787801.54 13539220.56 7895428.201 10677783.78 15084626.75 6860997.682 0 0 25046511.12 10905602.8 15724230.86 14437776.48 0 9682528.757 25949638.77 17596298.9 28285617.42 0 0 16797069.09 12535428.17 17954572.67 18825810.64 23014246 21329715.53 21676174.77 17696269.71 27513665.4 14932932.85 17272238.14 15431496.19 16711528.42 18158220.55 12098667.09 9463375.9 0 0 0 0 0 0 - - - - - 398.3109 27.1 4 398.3264_25.5 17166340.39 22057828.04 11451960.16 12782606.78 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11700219.82 12292897.66 21632428.79 16770781.27 13294839.11 14108982.24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13918723.89 14179516.72 18283905.66 14855677.22 13703924.99 13796046.39 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10682993.66 10915903.71 16395490.53 16587117.27 14296192.32 14044235.59 0 0 0 0 3011565.53 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13198155.32 14139745.85 18145161.16 23693689.04 C10778 Panamine M+2ACN+H Unique NA 398.3264 25.5 4 398.6428_55.5 0 857630.5591 399244.9195 574173.9599 2817102.288 281519.9779 3279180.123 0 0 608149.5553 2844641.209 1528471.651 1224029.518 1848061.132 4122902.801 1133661.095 1138418.366 147090.5794 5585351.964 972125.7388 815140.7149 1177047.244 360710.943 1842030.806 1360201.675 917078.7959 0 10620624.92 1622875.006 5667881.224 4855943.361 2071246.54 926479.8726 1786715.647 1359929.044 4879668.311 1764173.004 1370044.413 0 2366148.555 915015.1133 1609161.045 948775.5903 3712622.544 1430380.646 4724140.952 0 1824242.838 1053980.303 3728884.609 1715757.571 467325.482 0 0 0 0 0 0 0 0 0 0 0 0 3898847.982 0 0 0 0 3819723.821 280167.0048 1037281.019 0 0 0 963694.2245 0 0 342802.3853 5692500.441 0 0 0 0 1357695.678 0 0 748888.3769 3021770.144 1909735.46 0 0 6552740.448 0 1789225.04 267584.9637 5103630.383 4424056.952 960002.7499 780805.0992 0 0 1241952.111 0 2004284.969 864767.7629 1642687.13 1880933.703 2560186.052 8638422.444 1497601.728 393426.5974 3104133.695 671404.2562 0 500950.4774 621990.5663 1210475.612 2636158.608 545931.803 0 0 1007221.768 0 1727402.722 3655307.636 0 1496424.63 4655305.214 5582560.058 1442185.038 779508.1484 2210349.822 607596.8903 9671481.219 941846.6111 672062.1055 547616.0981 2357310.011 1667425.612 583707.4189 1171459.791 826269.015 804275.2544 4171503.747 4645623.661 989757.3913 497559.466 0 0 773907.1327 0 0 0 0 0 0 0 0 0 276857.7772 401872.8232 0 0 0 296579.8958 0 0 0 0 0 342096.3006 0 0 5572095.107 0 0 0 0 3310130.296 4632403.655 5155088.896 1395784.039 2858555.118 5268445.316 0 0 529883.7466 187530.6054 5206499.267 6060007.522 - - - - - 398.6428 55.5 4 398.7391_57 4286515.001 12798369.52 7964900.125 11605096.34 4567604.677 4636339.982 4499902.77 5520292.394 4871821.565 5114362.017 6202306.648 5018968.649 4347983.258 4391328.827 5616734.729 6311673.117 6603450.445 5356697.261 6170622.831 4306650.425 4864163.772 6860989.471 3894324.354 5692811.099 5453870.135 4712712.135 4626796.258 4568428.905 6451508.006 5200667.647 5171036.476 5391667.8 4560273.801 5717602.195 5723085.633 3772111.587 3333379.364 5435010.539 5717284.618 5178212.525 5818602.975 6201346.558 7043474.204 5885532.168 4958656.773 6015239.693 15286637.85 14961975.18 20818441.04 16132777.12 12956773.25 9292175.467 4231038.439 3619358.446 5057048.421 5933769.342 5793536.971 5933759.717 5946928.135 4015629.411 6162235.569 6215482.091 7023450.331 9979936.129 5040001.235 5523155.028 4831347.344 6223794.653 5344815.841 4943474.423 5772540.792 5646563.365 4155191.259 4307107.344 4888208.845 4782722.833 7019166.255 4592985.465 4317537.704 5422821.1 4601577.5 4807771.024 3290487.709 5602231.841 5403322.102 4920915.83 6432498.806 6426709.707 5301807.54 4221068.284 5101435.198 5737624.04 4865835.617 5078244.936 13011618.19 14238690.11 17589186.85 15946585.42 14162136.21 14011790.99 4184550.557 3813095.349 4777062.965 5335921.174 4545820.695 5209818.083 4478846.937 6820005.397 3970023.779 2212683.692 7340375.275 4142175.2 6120826.124 4776427.772 6010218.354 5960562.659 6321142.993 5617622.933 6587101.658 5093780.572 4519921.488 4323750.779 4177951.593 4639705.276 6840772.118 5730922.482 5701716.462 6392097.24 6087843.037 5828623.715 5923967.443 5064206.926 5454928.657 3884619.547 3527282.616 5507339.54 5543780.081 4860719.959 6113018.353 5452101.996 4309929.756 4703327.139 13513215.57 14956999.35 17415642.01 15787262.61 11805265.73 13992293.06 3860551.683 4167484.4 5699055.664 4422722.987 6492684.484 5407568.055 5009097.407 5084761.511 5547314.187 6067914.879 5820647.791 5164038.649 5376936.616 5668613.128 4439918.432 4482177.241 3848774.034 4673088.365 5919220.078 4038058.765 4285553.028 5900277.104 6583413.432 4356571.451 4114109.805 5111015.877 5308700.475 8061506.168 5341640.886 4732579.839 10671627.37 4788421.762 4179602.637 4501661.644 5169653.775 4769085.18 5413350.666 4349191.942 5164408.38 14201646.46 15858068.6 16101058.33 4595596.677 - - - - - 398.7391 57 4 398.8975_49.7 0 0 0 0 0 1025492.168 575883.1789 0 0 0 0 0 0 0 0 0 0 0 1520930.651 0 0 0 0 0 0 0 1755186.46 0 1347432.74 0 0 0 0 1141777.799 1123088.36 292700.1891 385410.4797 787363.8103 703377.9994 0 620475.2369 1546566.079 1133854.42 1307324.1 0 1530104.936 1988274.179 2366823.189 0 412127.1448 0 568026.4966 828926.6872 716017.578 911594.4576 976287.7609 954398.4253 714010.7219 891579.0904 1829185.548 1642885.663 1342770.44 2380427.04 0 1576358.238 1531796.748 0 1583947.152 1580917.235 1459509.888 1242991.102 599140.7935 0 0 819468.06 1639258.621 0 0 1131937.005 1048786.042 1546430.646 864043.4772 843476.2488 1496181.29 803284.7725 1247275.426 1184353.959 1580000.754 1093367.649 1117931.374 883681.2653 553487.7671 0 0 157867.0849 0 0 1656994.134 1318799.377 973516.5444 1001938.075 780394.9702 1824322.082 849489.3392 0 0 1274104.691 952280.5389 0 30977.35024 864538.8862 0 1072042.271 1130990.052 1055045.752 0 0 1475686.763 1005144.387 0 0 0 1111276.096 0 0 1319775.096 434964.1355 928579.8574 1754974.343 0 1314696.321 1543203.455 933914.2364 679368.2268 1384989.529 0 1613651.365 570536.7438 1963306.054 0 0 0 1479057.522 883703.6706 1121946.681 405701.0466 1828861.015 1726140.229 0 0 0 0 0 0 1138078.517 1003629.636 0 822383.2952 0 1500658.111 0 1219271.193 0 430013.1423 0 1328494.526 0 0 0 0 0 1540976.916 0 1134290.529 0 0 0 400089.7906 1202073.325 0 677268.1802 0 0 2010696.182 0 0 0 2142834.251 1171250.545 0 0 - - - - - 398.8975 49.7 4 398.9222_59.4 22585337.04 25564027.16 21931029.11 21481943.29 31261078.58 29313077.12 21736432.98 21324500.63 18583245.57 16378838.33 17173489.21 15895677.41 19938490.88 17608848.47 22060932.24 19454121.22 25876076.24 27109710.58 21000506.52 17831140.57 16742934.53 24499465.27 31160475.33 23496911.46 28710969.32 31539810.13 21241018.27 15139775.06 19221637.61 21531283.96 18936056.27 22391728.33 21771240.01 24263266.62 22952961.45 15924925.04 12171833.18 24522118.24 23809846.86 26211044.02 25705485.27 27383796.36 18412450.7 21009114.27 30492717.84 26789523.38 24020510.2 24867617.38 20026420.91 17221825.23 31176027.84 32353111.45 31139287.99 29716275.82 22442583.17 20873879.65 21108540.46 23473577.14 23530368.57 13844959.31 24066491.82 23456904.61 26116629.88 19032499.16 23583934.69 24788773.92 18387237.83 21859539.85 17888029.97 20046844.62 25330857.03 24160012.05 26890876.9 27094181.67 20122409.1 20214864.44 26092881.27 16936056 18522828.71 20427110.92 18829385.4 22172323.59 16752441.23 20976604.1 21345226.72 15703240.05 19352436.55 20656167.67 24131724.54 20456674.21 23798257.4 20742470.77 26092648.58 25611696.52 32056463.66 33009561.87 15201912.91 14489566.48 28698187.06 29429302.56 28193277.34 28442217.91 17089094.68 22118749.75 21496825.95 25263874.2 18801748.54 24464286.36 15222081 9305745.736 32455508.88 18619286.17 23569297.61 16367173.25 20431575.71 23736750.01 22276117.36 21080390.69 19639719.19 20849304.94 27156548.5 27990585.84 18714668.22 25069835.65 25112739.72 19420989.44 23920159.37 26754685.49 19624620.76 19972479.63 20928377.19 23739753.57 20845308.55 19325996.66 16937503.62 22535159 17969269.89 22448513.14 19790872.85 27145760.29 28116940.67 26364281.91 29215860.26 29651775.37 16611709.31 12932435.1 24264936.94 22597785.75 26718067.67 26869432.87 22082279.64 20478935.71 25590201.32 21601348.69 19766213.98 24361197.38 26265774.67 26061061.38 22546741.14 16146596.29 20323120.69 17739532.06 17625972.32 23727392.23 19914730.28 24717559.85 22252364.46 27770947.09 26288527.79 23554425.41 25717587.46 23068283.26 27918706.13 16357293.67 21272962.49 22663543.13 26789661.17 24295603.13 29797497.13 19000574.72 19939715.66 19328079.6 27027391.46 18734559.83 18138772.89 26446611.36 25742911.03 24454078.2 25221065.17 14584108.45 19859135.69 - - - - - 398.9222 59.4 4 399.0861_68.3 2277934.2 2281637.698 6677166.334 6739698.014 0 2949507.023 1533791.65 2849202.478 429064.5566 0 4371985.972 4887002.964 1824246.124 750371.0485 828266.1765 1263365.297 233979.6804 0 2101988.723 0 4962319.466 955356.4836 333293.9965 409216.2086 4420066.788 4048061.414 839144.2295 6094427.522 611202.6433 287508.1775 401981.0707 2827083.119 187956.3498 124962.3813 495675.1049 2989667.862 919390.4868 533398.0194 244639.3859 452399.0447 290589.7691 556793.8327 3443716.965 1629375.886 2082372.075 1933711.863 6408428.649 7577900.076 2231093.612 2929077.125 8996467.097 8061694.9 500731.9719 812733.9114 1590760.274 1691762.536 2073297.785 1294731.49 291474.5609 5112208.842 1236759.801 1289092.144 808892.2551 718300.6802 1637456.4 1090679.869 1976114.83 4525235.937 3154753.315 2546465.811 0 475427.1002 1045982.12 603977.5471 1412511.443 1037353.925 374755.3677 1900274.411 557829.8461 1349925.297 741680.9246 517647.7747 1019443.18 721808.4543 450121.3345 778352.093 2023915.404 307588.5101 720987.3813 1457054.096 465879.0534 1815701.208 2374589.571 2369185.775 6932394.993 7673391.274 2993760.874 3033806.307 9729514.135 5776270.44 666095.356 455893.3903 848879.3108 0 308539.272 397709.6347 427224.9092 591271.7617 928449.5881 0 0 4335473.018 850743.6483 2187392.904 308535.096 628824.3818 286107.8304 3399568.631 3957528.005 3466368.8 1377756.319 364399.7977 757734.6435 1404746.061 624666.9741 1083779.804 2644235.4 610726.6665 924726.4811 1613866.451 1360029.801 493849.6872 698795.5017 330785.115 1615221.784 2718377.847 2688897.373 810844.5985 2740170.366 875514.5597 2255503.398 1880328.907 8014027.137 7377381.863 2925548.061 2242043.865 7931242.126 7572992.245 377019.3785 511656.5572 617270.652 0 930788.4309 606427.9061 2395360.651 838518.563 369564.9907 639991.9032 2488526.38 1972243.927 1186040.569 2248673.624 1102533.265 774877.1123 876017.9969 993985.4805 599371.3937 192988.859 433484.3124 1150535.646 1228057.814 2783603.277 312397.3574 4256454.193 1891305.807 1308198.579 1505991.736 976224.8369 381844.2592 1559747.588 3659562.829 1250328.567 597463.5171 4588780.568 1165749.887 1519828.815 1956943.373 8206955.327 8025854.325 2326647.894 5831224.418 - - - - - 399.0861 68.3 4 399.1234_24.8 340292.6604 0 0 0 525377.1805 527628.6271 0 188570.3956 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 597227.0952 385026.5374 0 0 0 0 0 0 380275.2291 0 0 0 0 0 0 0 196873.4026 0 0 0 1892198.68 622804.7753 0 0 0 0 0 0 687123.8963 1340851.415 0 0 1844508.946 0 0 0 0 104461.2741 0 425510.1108 0 0 0 0 0 0 0 320940.8755 1184947.893 880990.8213 234594.3387 0 0 0 209475.3117 0 0 0 0 0 0 0 0 0 193696.1867 1114586.478 400630.2046 158918.3251 989279.6765 742080.0092 0 0 1945032.374 370679.3057 0 0 484767.0477 485764.2852 359022.1238 578112.7874 603579.4885 529391.0722 0 913907.0237 0 0 0 0 0 633581.2653 0 493329.8325 0 0 0 457985.2311 468008.6123 1115051.314 0 0 0 0 0 361448.6006 0 0 2569604.215 0 0 3000195.636 0 1618394.241 602623.0287 556335.8651 0 0 486993.5386 507524.7888 0 0 0 0 0 0 484293.6065 401129.6213 0 907766.2088 95093.79427 180357.8462 524749.568 0 0 0 0 0 0 0 0 0 0 0 0 423778.498 254357.4581 1960192.674 0 0 1332880.827 0 0 0 0 3150347.571 0 0 0 0 0 0 0 774546.4178 357023.8326 0 0 0 613106.4315 C04425;C09288 S-Adenosyl-4-methylthio-2-oxobutanoate;Acroptilin;Chlorohyssopifolin C M+H;M+H Multiple NA;NA 399.1234 24.8 3;3 399.1266_102.5 162502.3985 0 0 0 412569.8838 792730.3771 1448443.65 139324.7718 215694.0415 0 0 0 0 549182.6847 0 419121.159 277296.1893 0 0 0 680384.5201 1038665.995 0 110951.2347 1417630.456 1085080.37 0 290894.1796 391831.1749 123523.3158 237525.0237 193102.3108 337306.1898 381041.1696 415932.1347 237775.6997 282968.3249 421549.8783 237896.308 389673.5286 379233.8193 588282.2278 663721.8088 556358.5807 1156370.79 1225429.958 0 0 0 0 0 0 297107.0064 386839.4289 366097.456 0 243477.6216 0 275649.6864 335622.3649 0 405762.7985 527279.7202 223756.1006 284694.9443 201583.4335 212421.8694 375690.0472 215859.9676 333350.0556 370914.8822 375465.6853 212745.5279 336332.2146 397752.423 2140716.189 402417.2968 257801.5707 373997.8838 337103.2227 1100919.014 441276.9291 506643.572 406828.2602 579704.8343 0 422963.0819 453992.378 535835.0239 721451.4415 394926.4242 490159.3228 1181978.627 1133306.164 421575.336 402358.2 0 0 0 1510943.819 531778.9619 397406.9484 319266.8121 364402.9052 278210.7266 531704.5354 459651.6112 450900.8025 499499.8972 0 391302.0805 445607.0196 384182.813 437375.5661 274842.6594 374651.206 407578.6498 632794.0857 412729.2841 482462.7659 357182.4559 487273.0487 1418261.738 740357.3764 0 293846.6583 438753.2698 457029.5738 354621.5351 0 347234.0337 324034.9924 0 400049.358 432921.1177 547201.2571 467661.6868 497384.1768 526196.7087 437457.3266 613549.1517 545164.3092 0 226991.3602 0 0 238626.7541 0 605454.8759 540089.397 448818.8131 199365.5586 385626.6444 435095.0675 441055.456 281359.1822 782998.9271 0 0 0 562091.1402 831604.2433 462899.4683 0 0 0 343381.9926 564126.6756 434322.1474 274765.1833 0 344319.5516 408530.2556 328135.0494 523207.1943 839872.6465 242430.7185 192895.5187 1845754.505 356268.7279 367170.5859 261268.6317 673641.8587 1047277.741 462563.2825 308376.8469 458843.7484 0 0 0 794689.4399 C14343;C16589 Trifluralin;26-Dinitro-NN-dipropyl-4-trifluoromethylaniline;2-Oxosuberate;2-Oxooctanedionic acid;alpha-Ketosuberate M+ACN+Na;2M+Na Multiple NA;NA 399.1266 102.5 4;4 399.1595_34.2 2910889.28 1446517.746 287005.6277 1458483.153 835571.2604 165706.1067 0 839351.0446 3972376.019 5803105.501 0 2334226.264 1282611.258 1389332.407 0 1296304.327 303868.829 0 0 17620791.99 1225416.475 0 531118.4123 2358906.592 0 0 4751571.411 0 0 0 1047491.067 0 3845165.963 1910629.398 0 4403237.221 0 779067.5427 252919.5769 0 215271.3399 950138.8609 0 0 0 0 1454029.202 1027099.676 0 2193790.242 1515067.439 1942701.019 0 0 1999750.348 424728.2796 1181757.719 0 0 1756385.956 0 0 0 0 0 0 1024173.707 0 9595671.579 4500151.613 0 2022560.36 0 0 0 1823277.386 3450344.188 0 0 5194696.954 0 0 595124.812 0 0 9224128.585 0 0 0 0 2055138.378 0 0 0 3866441.97 2695192.035 2195565.834 0 1645792.65 1023251.164 0 0 0 2596367.377 4282947.058 0 0 0 0 10375203.66 654452.0085 0 0 1428922.638 8965982.032 2105258.966 0 0 0 0 0 0 0 1509772.626 3038901.382 4209597.885 0 2600936.77 0 5257484.33 0 3887835.614 5037253.183 1278753.211 4405186.661 0 0 585272.7374 0 7196781.709 0 0 258293.4838 0 0 1291474.303 607142.0175 1773584.558 1740114 501196.2431 3777406.102 75267.57918 3439029.495 0 74908.60679 0 0 7892723.683 0 644899.574 0 11281484.36 0 21060.68133 0 0 106113.7115 0 106853.4748 0 0 0 558748.0378 0 409532.1955 0 1838529.622 891047.8373 0 0 226572.7189 0 601607.2282 3251018.452 1333629.559 14816.90437 0 1531311.497 1395278.186 2248612.744 10987992.85 C09158 Calophyllolide M+H-H2O Unique NA 399.1595 34.2 4 399.1776_30.3 0 0 0 0 0 0 0 207716.732 0 21556700.12 0 0 0 0 0 0 0 0 0 18735114.83 0 0 0 501679.2738 0 0 0 0 0 0 0 0 0 0 0 0 431630.1849 0 0 2223010.455 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1535390.06 0 0 0 0 0 0 7395715.594 0 4234274.032 0 0 0 0 0 5094634.258 0 0 0 0 0 1984658.356 0 0 0 3305799.602 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4296703.101 0 0 0 0 8808225.045 0 0 0 0 0 1697102.058 0 0 0 0 0 0 2468854.732 0 4560646.088 0 0 0 6487216.67 0 10807149.51 0 0 0 0 0 0 0 0 0 0 5548283.192 0 0 0 0 10302691.93 0 0 0 0 0 36184878.09 0 0 270673.1615 0 0 0 0 2811871.454 0 0 2155831.17 0 864680.1061 0 5547659.502 4000291.621 0 573776.8557 1115171.261 0 1342766.687 0 2150360.981 0 0 0 0 0 0 C04303;C15026 N-Benzoyl-D-arginine-4-nitroanilide;Bz-Arg-p-nitroanilide;L-365260;N-(3R)-23-Dihydro-1-methyl-2-oxo-5-phenyl-1H-14-benzodiazepin-3-yl-N-(3-methylphenyl)urea M+H;M+H Multiple NA;NA 399.1776 30.3 3;3 399.2504_171.2 4452672.551 1618423.121 2309643.638 1811632.463 2639223.411 3152927.426 2345310.713 4656490.505 1582429.746 1403072.827 2524385.545 1374552.625 3041832.601 1923898.676 2835367.484 3276639.122 1940329.404 2112889.614 2359810.256 2447912.781 990075.2973 235863.7346 2081986.73 2546368.041 3885479.465 2755942.579 2822607.808 1237158.502 2028395.739 1495764.265 2996699.742 1781513.634 2836673.46 1092541.603 2613673.151 879425.7098 1881811.659 2047568.704 4094096.039 2272831.388 523105.5083 1574717.719 170720.8411 3984883.299 1399965.95 3635527.847 2569115.813 0 542719.2113 1270379.702 2770888.212 1829428.917 1507298.008 775569.9645 3267669.377 2386326.586 1436431.678 2558626.738 2453421.949 2186360.929 2113644.019 1908920.529 2004957.375 1363393.057 2218206.374 5533326.672 588259.703 903191.7914 3145250.905 2050138.517 1611147.791 1274154.292 2260434.821 2051632.482 1353245.493 2585274.095 1425458.597 2255121.814 1620865.638 3889619.527 1738526.606 1772669.798 2926943.436 3637890.657 4853152.416 2606822.81 1257878.082 1534541.371 1360108.443 1027836.227 954766.3238 1909757.241 1122297.117 911686.6759 0 4528976.156 3748002.61 0 4560385.401 0 3022821.403 1942349.275 2048045.714 1497240.07 1684907.838 1385918.263 2064947.841 1598765.48 2815391.384 2128613.16 1165440.131 1455041.717 2714254.39 1663206.68 6603605.49 1552214.582 511789.6055 4685462.181 2429663.181 1948568.057 1092065.363 1557372.835 3361678.518 2560745.018 1355149.304 1610669.288 2441387.696 1546583.502 1008387.415 2813778.061 1665644.435 1535081.755 2020602.727 3461831.144 1333369.765 1313514.217 463181.7528 2290054.914 2269587.23 1955092.431 1455225.135 1523168.426 2861597.975 3636590.267 4471444.322 0 3727677.746 0 1570331.478 916694.872 4667425.172 2464689.305 1951249.066 1637220.393 1698625.529 1688001.805 2104265.565 1182928.804 1402710.979 2414380.818 2283689.174 2251093.672 2057967.548 1644989.619 1468915.924 1203022.128 2037927.832 701147.459 2384490.08 2068314.911 1120087.33 1857642.173 544893.8085 5156801.361 1607622.653 1028124.739 1287366.768 3441552.753 1742521.331 4866844.44 3989893.968 2136131.19 1578555.144 1941021.552 1887197.088 1731475.209 1409352.886 2874952.611 3598185.053 0 1772494.33 C14446;C14947;C15046 Tris(butoxyethyl)phosphate;Tris(2-butoxyethyl) phosphate;17-Propylestra-135(10)-triene-317beta-diol diacetate;Pregna-51620-triene-3beta20-diol diacetate M+H;M+H;M+H Multiple NA;NA;NA 399.2504 171.2 3;3;3 399.2505_287.1 3978955.512 2207175.079 1744420.157 4476490.687 4302692.239 1582191.136 3901150.766 5047783.838 405443.8945 1322813.393 3117268.671 766044.9992 5406428.792 4681567.255 3474058.393 4169432.378 3700627.998 1752999.623 2274694.747 1108356.771 1978389.315 1815458.461 446165.9208 1520096.472 848175.4632 2821158.582 1439816.64 1657983.726 1523430.586 4072815.576 2671829.335 2524103.427 4139064.693 4837387.244 2228706.807 1164248.3 5135581.593 754263.4523 1789816.382 595688.3485 2961615.077 1445102.847 1462620.813 941688.6682 4321789.465 2205215.141 5117802.13 3164931.921 5054873.329 4594182.144 2638793.262 3687985.705 6491478.961 1015098.602 7762775.719 8056905.426 1818874.782 3328085.574 1258955.709 2753608.042 5815547.553 2196992.751 584588.4607 1810461.545 1890872.154 0 853939.9669 2077935.159 1504049.066 577274.372 587781.1608 1597911.313 1400985.664 1987502.287 2457353.092 394074.8979 1322648.425 2908232.667 1628208.439 1411868.731 1799221.546 5226654.668 977630.1596 0 3832092.199 5252004.46 1833209.742 1864529.126 0 2195375.552 0 680699.3753 4653608.697 1871394.382 3076878.352 0 4499421.897 482778.7361 6445669.711 1066060.002 832001.61 1842235.812 2327987.725 0 3747547.268 1688719.838 2831337.739 1128736.085 0 592671.1285 3144577.363 2075441.068 1110737.571 2977178.722 1531410.93 879929.1889 1476078.314 3359370.347 3164254.808 8602649.716 4532904.135 3568456.385 2089452.039 1770673.384 1991352.422 5941587.33 3973540.59 2376697.829 4829402.453 1694459.936 0 0 2986243.53 2665236.561 1992179.079 4411293.668 2006940.5 6247818.455 2328289.971 2452792.23 3264635.481 2842445.078 4295669.358 3296926.761 0 3707542.559 3160885.243 3547389.095 994463.6847 4896579.85 835036.1499 2192118.448 724113.3895 0 1340309.892 2501835.018 4049822.195 3316056.48 4391294.911 2208491.609 5219152.649 3942887.381 7551994.55 2649826.086 2571772.065 1822392.709 4637681.698 830896.6727 2856625.273 2515527.278 1499194.006 2766644.736 872051.8317 1957108.226 1615690.934 5059542.979 3837691.439 412615.4 2801260.186 2020328.466 1981738.507 1431514.991 1337215.081 2565751.143 1534382.735 544557.829 4736950.772 2915573.727 971471.3169 1149843.556 2037259.23 C14446;C14947;C15046 Tris(butoxyethyl)phosphate;Tris(2-butoxyethyl) phosphate;17-Propylestra-135(10)-triene-317beta-diol diacetate;Pregna-51620-triene-3beta20-diol diacetate M+H;M+H;M+H Multiple NA;NA;NA 399.2505 287.1 3;3;3 399.2566_14.8 0 0 0 0 77888.58924 59621.68663 375848.0296 733621.9494 67231.5297 706447.5821 842267.0833 654684.1536 39191.47397 386209.4599 426307.046 784070.3663 41052.69571 41721.96044 39751.26482 41258.06277 41111.65593 2088858.351 46382.96448 1768584.124 52584.71827 45589.32018 1217924.167 706178.9487 1894751.705 56411.00461 56746.71349 730907.4607 41313.71061 396395.9971 59847.09353 42777.77897 590504.6305 1274438.531 413912.8131 45366.39756 1067294.389 749152.9985 1147503.142 42530.34479 42568.10583 196078.6538 0 0 0 0 0 0 0 0 567244.6905 683417.9273 178558.0992 687782.9214 1779882.86 371021.5487 0 624974.8163 1360354.378 0 0 591922.2699 659968.8761 1040578.536 579921.379 353779.3474 768334.8588 56779.43469 83719.43775 0 452990.7614 1582257.827 756044.7607 241092.3805 70149.84571 267470.9579 630841.6273 55634.64542 714348.9082 57810.78843 54855.98003 104440.8192 345516.4784 692640.1828 56691.1476 291900.7984 842489.0589 1339795.793 54406.91979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1099857.551 1643797.206 590432.4504 0 0 0 756170.1695 2200010.706 0 881913.5319 0 0 0 0 0 0 2658747.826 0 0 1217882.029 0 0 0 0 0 0 1495813.134 0 1076967.653 0 1459477.138 0 0 0 0 0 0 0 0 0 0 0 0 778689.9565 0 0 147375.4188 1009358.837 0 0 0 375623.6449 390960.2704 1704286.383 575812.8932 0 0 0 0 0 0 0 0 995719.2866 1800968.782 876301.8107 0 876976.9845 0 835205.7455 747390.9752 1469827.804 1132429.522 1113302.99 0 0 1366099.29 0 0 0 0 0 0 0 C14947;C15046 17-Propylestra-135(10)-triene-317beta-diol diacetate;Pregna-51620-triene-3beta20-diol diacetate M+H;M+H Multiple NA;NA 399.2566 14.8 3;3 399.2585_116.8 0 0 0 0 584571.1847 311063.778 525150.4623 1292904.723 501491.4153 885544.1218 904253.5406 1167479.534 1101145.179 1394507.882 1086888.953 1371695.591 1861636.319 1164719.617 1094558.702 289696.3664 386447.7819 2798702.171 239907.7349 836422.9881 878027.7338 1236011.915 869207.9492 1697330.188 1524755.828 1443090.052 1736914.859 985500.3343 1095990.871 1076154.819 1303419.327 1274106.447 845038.0924 949414.5916 841890.5537 1119003.446 686108.0566 1790149.081 1363540.453 535947.0808 412276.8202 767668.4638 0 0 0 0 0 0 103566.1567 415702.4918 1784563.063 756784.718 1013761.255 816820.1308 1781405.153 838939.2448 0 850839.1967 1897113.868 0 0 960749.4156 1160585.714 648769.9067 1867989.002 1074268.165 1109170.142 1704493.611 400725.0803 307494.4483 813510.9961 1025030.847 1261399.504 857026.7033 637138.0359 1294319.259 631916.9453 1263560.956 1403270.191 999044.0322 882241.098 2266599.458 627473.3665 811117.869 935843.0723 1976844.208 975102.5774 1082648.692 624421.8748 780381.4606 0 0 0 0 0 0 414713.312 455911.7483 1620799.087 612311.0247 1350259.751 862485.6278 869562.7927 1004638.442 1449464.348 660157.4004 1468680.145 906659.0169 2509198.991 1614962.63 678103.5849 936633.636 688631.1749 912113.9402 729708.9366 1256898.836 310257.5651 422456.3548 1076750.158 476960.0636 1105669.417 1752021.461 1206742.663 993857.9417 2243950.185 1420218.835 1325665.627 1281006.288 2255542.891 1103673.228 1459074.234 770043.5021 679213.5017 954656.4163 878937.1098 963091.712 457446.1938 500624.5599 0 0 0 0 0 0 211968.6412 215622.0573 1073520.059 873752.173 581611.1483 427892.3774 1039798.436 1542220.818 1016979.772 2217255.769 1256635.718 498528.0366 1836408.479 817028.87 1732804.411 1772114.199 2070503.173 1210598.138 821345.5299 307569.1824 260848.7497 1669411.374 1169155.973 750944.409 968750.6041 1538160.612 1670657.888 1325759.95 1145069.264 1150146.444 426483.609 1098628.739 1343559.877 928780.6478 1056547.169 442955.5097 974283.4033 725441.6267 515810.8249 0 0 0 0 - - - - - 399.2585 116.8 4 399.2689_40.8 1526949.787 333305.2357 1428572.014 2649637.603 1006409.557 1488671.145 4168406.603 3021494.75 2829219.463 3563335.622 4166237.402 3489812.959 4231562.363 4590366.533 5596187.508 4378695.124 4388790.505 4297627.542 4049570.411 5124555.721 3845114.704 2889228.484 4330454.631 2941921.877 928666.8545 1192876.119 3972562.572 4299295.335 4526129.741 1271028.187 4044970.003 4472852.561 4094513.98 5578125.502 3920090.441 295613.0567 3771848.396 3799488.613 5440931.692 3228566.644 3654185.131 4775954.292 2697605.682 3534805.003 1233896.152 1053714.147 5664737.127 0 544954.6376 0 6057251.021 0 811880.7018 1138688.898 3367328.932 3651815.884 5455665.179 4958490.976 3403487.487 4055926.875 2789162.142 2266619.522 2103172.964 4859771.423 2751999.183 2876431.17 3749313.011 4063240.897 3764189.49 4039013.939 3864211.649 2119096.11 2200671.671 1239533.776 3384213.826 5105498.559 3352274.322 4413958.103 2571721.448 2817301.261 4389280.486 5014224.158 3363164.387 3768045.171 6056634.278 5984643.807 3113259.276 4515647.028 2959312.495 3182251.938 4748409.331 5104489.81 1157056.503 1260231.298 4355599.172 2506681.431 0 1845071.536 3855676.02 5462332.871 1652143.66 1400357.861 3728518.017 3619200.922 5135660.093 4883543.776 3554134.061 3390496.696 2612852.804 1022538.949 3727557.505 4015159.16 2452358.71 2797869.769 4663335.657 4202254.472 5080032.92 3123746.588 4038264.367 4903178.016 1001081.393 1062503.21 4792166.709 4144127.075 4791426.659 4012019.417 3449488.308 3521863.599 4099683.891 4733051.991 3249604.39 5008337.007 4736640.067 3513369.255 2846990.997 3709140.925 4406567.047 6037449.937 5022606.065 3371586.632 0 1641519.117 0 1037177.855 2009215.789 909380.3544 2065309.977 5959469.959 2382336.638 2493583.675 3589087.04 3976212.868 4016844.704 5662276.273 5122668.752 3987231.898 2036707.387 2545456.19 3754458.974 3571616.802 3303418.897 3067546.646 476791.0749 481927.6908 854331.404 3058930.468 4564663.505 1079168.391 1507950.631 3637722.557 3992618.883 3746150.605 4180306.094 4124413.944 4057557.707 3263756.693 3942236.717 5113800.644 2509268.241 4607250.84 3897817.82 5243416.687 5645361.092 4740241.24 4380130.253 1140838.063 2289604.083 0 5756492.934 1578892.997 1437252.859 C17989;C17993;C20692;C20695 Istamycin A3;Istamycin B3;9-cis-10-Apo-beta-carotenal;all-trans-10-Apo-beta-carotenal M+H-H2O;M+H-H2O;M+Na;M+Na Multiple NA;NA;NA;NA 399.2689 40.8 4;4;4;4 399.277_45.7 0 0 0 0 1235499.678 0 1081636.009 960234.2396 511224.9984 856734.3775 819261.2313 2274957.112 946033.8655 1278459.443 1630802.872 4144054.811 1663909.224 971452.6424 915292.3463 1201431.526 812573.825 458765.9103 526601.123 598778.0937 0 500891.0097 1266747.459 794880.0152 860087.6726 0 902812.0276 1160163.853 721736.692 1647117.712 1024653.078 0 1367410.693 768193.4697 1531645.419 1192940.826 897327.3595 939130.8833 1087708.227 713852.7255 779526.8138 431059.3622 0 0 0 0 0 0 161081.0609 389368.7158 746051.3777 1086775.155 1037326.404 861788.0079 1026915.735 1797389.716 531231.2904 1107944.043 0 1439242.756 512902.4871 895389.1222 615348.5729 1328743.536 776033.6669 1020303.35 880907.3254 730922.5935 404876.9224 342897.6902 1229886.23 1296284.546 1339908.178 992538.7226 725433.4533 1821036.524 896955.9399 1241439.024 686416.0787 2752811.121 1045893.758 3682407.033 766169.0897 1058798.993 662076.201 778408.8634 1028279.138 1672859.987 602608.9929 292704.3052 3378303.915 0 0 2141048.807 0 0 285691.9147 365414.7342 930410.2511 844572.3543 1819030.03 1097605.532 833902.5278 709141.2656 1392371.418 854192.0979 3243147.561 1186101.905 1489390.584 1128926.359 1203098.57 1026035.009 1042295.812 527050.1695 1000835.074 1224746.799 316281.6698 839033.035 1021740.257 748451.5486 1094663.111 1208827.756 849336.812 853302.119 3018381.949 1855280.893 757332.8646 1333161.733 2819686.921 689497.4134 1102966.958 975143.1966 868088.1195 1228635.475 1361338.299 635067.5802 301407.7491 678896.6916 0 0 528384.3682 562130.3219 0 0 382269.4801 607535.604 803785.8023 1203222.76 739319.631 813811.3768 997933.6553 724946.2791 1582645.202 2654900.7 1559566.67 1608810.161 671357.0216 775023.2957 4926832.432 0 0 679842.2556 1134252.794 620203.4044 738505.0693 846860.1735 888999.3072 612231.6173 1060678.76 1074057.398 850240.8203 2756867.6 740506.5639 1181357.451 1259595.031 1207189.546 894916.4448 1049725.992 1429930.672 1045029.692 824534.8599 1146248.833 831069.7427 0 0 659428.217 964800.6729 - - - - - 399.277 45.7 4 399.3144_27.8 0 0 0 0 0 0 2847003.932 1454548.187 1381102.883 1188067.452 3366680.574 1614587.546 2634490.015 8321723.98 2307525.545 1533577.421 1192649.218 1869133.455 3376685.944 2470195.729 4429780.783 955987.3171 0 4428232.205 0 0 2851162.337 4133627.056 8205798.908 0 2296921.839 2669722.523 0 2970717.306 5399185.679 0 3061997.461 0 2334381.343 3181636.093 2451329.414 1993064.938 3251097.479 2723144.067 0 0 0 0 0 0 0 0 0 0 3673033.577 2402853.646 0 2574357.897 2354592.1 1402133.645 2516390.812 1951893.279 2922062.424 2259082.967 1793374.518 3311456.759 3132959.389 3356673.403 3263997.242 2936157.378 4081711.282 2928090.851 0 0 2260536.472 3125856.453 2991592.044 3659278.535 3650075.846 4376049.105 1787281.136 11342930.13 3057712.08 4183180.585 1578283.553 2303183.816 2212737.042 2231916.099 4568775.055 3124233.68 1480978.938 2955390.105 0 0 0 0 0 0 0 0 0 0 1884649.965 2507071.373 1899811.927 1708797.327 3466630.307 3968887.943 4960381.417 2403862.869 4368518.415 2441391.722 1802391.725 3208982.744 3735962.77 2159454.634 2890210.207 3547881.245 9212037.22 2520617.381 0 0 2625750.088 2136071.651 1457354.924 0 2135771.563 1355838.651 5631427.702 2172225.311 3352282.46 2170982.27 2927738.432 2969265.105 3246277.114 5063400.326 4052525.456 5343818.769 2471728.201 2838081.272 0 0 0 0 0 0 0 0 0 0 2315812.883 2309945.798 1587614.637 3351839.433 2657439.011 3351829.831 0 0 5747080.488 2138712.834 1537158.095 1779493.133 0 4189062.97 4968282.959 2985216.107 5272009.873 0 0 2842862.178 4715693.005 4903488.994 2440274.956 6886154.509 3538326.113 5371326.568 3077390.013 6271700.634 3895553.207 2573892.267 2992855.606 2247456.164 1917511.077 794661.4709 0 0 0 0 0 0 0 C11307 Cetylpyridinium chloride M+ACN+H Unique NA 399.3144 27.8 4 399.3467_194.4 1937651.741 1244735.45 2778740.804 1601690.55 4052697.073 2270000.474 147870.3661 1981767.83 2496034.32 3605252.332 3368530.533 2973659.474 4852093.077 5012082.72 1164670.373 5498943.568 2690213.124 0 2768310.301 2869413.277 0 3311983.928 6163671.846 5005767.136 5379623.312 6116292.628 6999993.549 4833011.384 3728103.003 5294390.316 6934223.5 3764457.376 4138293.505 4073333.856 3572560.534 2594797.235 7052496.14 2112112.375 6793712.212 6284158.884 2894195.236 6453616.611 9055354.437 2100278.8 5314927.98 3343599.524 2289245.137 5698163.888 0 2210988.32 4813432.716 3055424.669 6918088.962 2993343.191 1824370.942 2213874.827 8840124.483 6505443.605 2671745.712 2348701.657 8279764.358 4838733.876 8594236.528 1857028.332 1666415.722 2156375.625 0 1780171.265 1814562.22 2190252.408 4427777.645 4541369.342 4943695.129 3632516.354 2996080.18 3632970.927 3692507.295 2136398.096 3049099.69 2808911.65 3736431.196 2344161.328 2861584.364 3119174.505 3225511.313 6124986.321 1486335.329 3137171.767 490229.4919 4185518.381 1759475.225 2380786.314 5875163.996 4924761.31 5799968.228 2988623.857 4664016.363 663350.4568 3095780.706 3547872.655 3262967.212 3023271.357 3700712.012 3469742.83 5836027.276 2842519.768 4764976.106 4129649.122 5283200.255 3709703.203 430086.1661 2362575.745 2155545.887 4686858.978 3651482.659 3061120.999 4412462.605 3441260.75 4395458.487 2524671.717 4189134.212 3245463.684 5778381.416 4764694.054 5002361.132 5787628.66 2069170.963 4031475.187 6422244.621 5615734.642 4028981.161 4828306.531 3508103.369 5774803.32 4949955.146 2489133.811 2838275.691 2382552.137 238835.7847 1622362.419 8183026.099 5860036.736 2309287.931 3983191.146 5976422.804 6716440.101 3034196.38 5612531.07 2104516.802 813816.4467 4178065.544 5825510.21 477059.7664 0 5182891.316 4494138.61 6566505.719 5387240.734 3431784.239 0 5347994.306 5011641.876 3975094.409 3962069.941 5234278.941 4690263.709 4430466.586 3866815.246 6317553.916 8007599.74 3962892.849 4636925.713 6307201.736 3615646.549 3745936.323 4349546.355 1534327.585 4054404.122 5714442.209 0 4716308.035 3154979.355 5514420.978 4100325.579 5896708.408 1805833.993 5963280.921 4320059.706 3758432.067 4940930.191 4338954.016 C19438 Lauroyl peroxide;Dilauroyl peroxide M+H Unique NA 399.3467 194.4 3 399.9161_59 6053078.263 3891955.386 5143937.247 3513382.886 2758529.044 2940797.293 1131117.726 2011378.66 1069374.582 431504.5714 2960556.215 2867810.082 11447111.75 2392755.706 2303912.906 3152832.354 3266720.599 1607449.099 667316.7092 2074110.414 1671110.059 1533687.327 4582276.14 1537685.571 3792819.961 3928216.359 2351810.867 1096070.697 3134162.596 2146058.241 3531228.305 1285475.255 3891914.9 1055599.422 1391461.59 1786197.479 4356462.601 5308849.902 2694586.335 2255425.562 2612280.506 2580179.726 1618735.644 1940210.039 3152564.543 3137588.051 5277861.847 4474589.356 4365067.057 5410829.539 8091634.798 7926694.769 4130981.337 3875208.88 1783361.317 2689940.238 2927606.081 1889419.402 3190935.433 4350028.304 2461745.231 2325052.276 2124405.57 2359352.743 1748410.528 3201387.464 1366388.875 3505546.11 0 2628604.716 1976811.542 1790436.478 3060074.895 3141516.841 2536602.811 834518.927 1447767.798 941416.7983 951816.8356 2827376.476 1449311.476 2223944.282 2330650.72 3482612.301 1318983.486 7447406.791 1746699.443 2034013.913 2748356.597 1173397.54 2305091.2 1492629.8 3047131.865 2947174.048 6744121.557 7364169.074 5004755.413 3887159.083 4515794.088 5508261.334 2638986.207 2600225.965 1293586.441 1403512.631 6631139.549 1908384.409 2125287.194 1589008.363 1094677.066 0 8272901.499 1395138.987 1480387.563 1264963.084 2258829.446 2214425.126 2051952.278 1615042.24 2700285.67 1501383.822 2850349.165 2459569.85 1659941.25 3817878.42 9171149.34 2772474.83 2205534.238 1900519.238 3410536.512 10174674.94 1800737.953 2788697.104 4680395.055 2239646.549 2709087.093 1917256.001 1808029.494 2096872.84 1844872.123 2677250.005 2820543.214 2817457.04 4632289.832 4767839.663 3865169.936 5943395.321 7310933.411 6853126.101 3188475.419 2662584.97 1407999.041 1458464.352 2705352.891 1439125.5 1038030.336 3815515.237 1916015.43 2215549.832 2158030.556 2262652.813 897697.9189 3873622.421 2776408.318 939675.7916 0 3597128.47 2195046.075 3188358.217 3054269.313 2633987.613 5502039.511 1299169.839 2748480.959 1228048.455 1099832.951 2690408.888 1315388.832 2907389.226 1282656.654 1319887.122 3557715.05 1356013.421 3216107.163 1547442.713 1900126.691 3377804.56 3326252.162 6376462.035 5474708.128 6295856.282 7488716.94 - - - - - 399.9161 59 4 400.0201_78 0 0 3260840.283 2443872.556 965142.5469 757909.2055 0 201037.1779 215089.5804 848514.6047 1022264.374 772976.1377 3158991.161 295054.0815 189209.0469 1096937.687 228997.927 0 303988.4088 299347.1095 2671893.32 402546.3456 522359.4772 298129.592 795346.5376 944244.6269 272293.6667 272739.3395 545921.2027 215455.6541 316353.0661 754685.5467 760451.8731 750425.2587 179893.299 232143.4192 0 2308724.843 236787.1741 123444.2781 264905.8935 693320.2108 187944.2611 164763.7516 1161193.962 1261167.084 1969242.913 2248933.891 670964.5438 0 597252.8321 640081.1665 0 0 0 0 0 0 0 1035726.533 0 296165.198 0 0 0 0 0 291513.6263 0 695474.8104 0 0 0 0 0 0 0 0 0 0 0 0 0 564458.2358 0 2177734.174 0 0 0 0 0 0 342323.923 449038.5088 583698.7132 670494.73 0 0 905596.3543 614481.9277 0 0 0 0 1666552.688 0 0 0 0 0 3816511.603 0 458344.4594 0 0 0 0 0 0 0 0 0 0 0 901695.8766 672812.0157 0 0 1305367.818 1047469.488 1368007.534 0 0 0 0 0 0 0 0 267569.894 283223.2142 341165.0079 647246.3652 486512.4653 0 0 1079977.646 1060765.217 0 0 0 0 0 0 0 0 0 389906.6158 0 488644.6808 0 475340.9356 1663883.757 0 0 0 571525.685 0 0 0 0 414627.3314 0 0 0 0 0 0 474065.9304 0 404121.0115 0 348184.6241 0 591331.6263 346249.8458 421180.9935 1149927.444 1095979.032 0 0 C08420 Glucoraphenin;4-Methylsufinyl-3-butenyl glucosinolate M+H-2H2O Unique NA 400.0201 78 4 400.0895_71 857666.1886 1414753.836 4736582.67 4498471.105 660469.8385 711277.0032 0 0 0 0 0 0 0 0 0 121236.0036 0 0 0 0 0 0 0 0 832587.6048 1109504.232 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136291.7298 0 688768.3521 701909.8864 4780147.698 4654679.039 1858737.327 2617984.997 4738581.275 3774321.05 0 0 0 0 0 0 0 0 0 0 0 0 0 0 65350.82687 0 0 0 0 0 0 163910.4004 0 0 0 59146.68603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 648235.5358 532889.6602 3670933.912 3942511.591 3184987.445 3508027.149 3416089.712 3186539.046 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392389.9195 2933024.11 2892632.957 3670855.51 2179272.059 3751895.107 4227325.777 0 0 1027746.58 0 47199.5716 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163981.8629 0 0 0 20041.75744 0 0 0 0 0 0 386983.9739 392711.8051 3773604.814 4225035.215 2222042.527 1843518.068 C11718 L791456;Etoricoxib M+ACN+H Unique InChIKey=MNJVRJDLRVPLFE-UHFFFAOYSA-N 400.0895 71 4 400.0967_11 0 108564.7898 0 0 750613.9252 105065.1155 88658.0388 82806.14133 99126.78395 0 107034.5961 110905.2383 0 107375.1567 113538.2428 110535.6938 112929.9694 99565.55334 102414.643 111829.4877 100377.102 93231.92823 0 0 979169.9471 94817.11365 113725.7322 123286.9196 109943.8533 129987.2426 116849.5219 0 0 108921.9126 121858.4283 0 118388.126 106243.4914 98958.9621 101218.4109 95359.5263 109892.8727 126102.7555 123139.8005 0 88388.1264 0 4961358.742 90559.32968 1545634.996 4200725.449 117719.4286 0 0 139233.0183 167007.0465 179038.6928 168410.1796 142304.861 178881.4849 158703.5337 170903.2876 108318.1853 152626.9235 221678.5117 218285.7551 196496.318 188538.453 164038.1225 170460.1709 179609.2527 167815.7241 170769.5561 0 188389.0007 196749.9468 180746.5996 247380.9588 219399.6257 189559.0469 227550.542 150990.2843 185742.4578 0 173867.181 0 208960.1813 176439.941 204518.5334 184259.8823 199046.8593 225970.4976 223402.1394 205847.4644 3003461.781 174721.9729 2228909.671 2062809.846 1295912.604 122472.5965 132646.3357 0 120249.4537 117672.9561 152478.5146 112603.5601 139228.7388 46499.49487 160001.522 227373.2789 191832.6876 163735.6162 177470.9978 137189.9252 166344.0916 182758.2998 80756.63396 152682.7157 123087.7124 154791.1952 143058.7664 144360.2631 157261.4808 156447.4172 141900.2561 180340.7776 151616.0274 181443.5551 155744.8191 183798.7205 154284.347 132969.0831 146645.7626 153013.0008 171013.3082 151891.265 142463.0655 148864.5656 113765.7249 161064.0989 143927.4207 0 2150002.361 2775670.077 3492853.708 664228.2084 3903983.012 3491561.68 83738.90179 52069.22154 67136.86902 100335.9397 149099.4498 98176.9194 75541.83373 107950.2221 0 123044.3291 123744.9679 97599.93869 102206.8745 0 52694.26148 80340.73649 38487.36015 108265.307 100691.6589 0 104394.7843 0 60810.19585 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C10296;C10434;C17303 Altersolanol A;5-O-Caffeoylshikimic acid;AL-321;5-(4-(2-Methyl-2-phenylpropoxy)benzyl)thiazolidine-24-dione M+ACN+Na;M+ACN+Na;M+2Na-H Multiple NA;InChIKey=QMPHZIPNNJOWQI-DUXPYHPUNA-N;NA 400.0967 11 4;4;4 400.1312_39.4 0 0 0 0 3045454.021 1969654.45 1544616.93 1546446.771 0 0 1336344.911 1623854.852 0 2023805.668 1725502.512 1871921.323 2779916.263 2513907.747 2024481.211 1404635.769 1897651.93 0 1109500.503 0 2238415.205 1856015.119 4144878.473 1684226.246 710475.0375 0 2657760.849 2270075.675 0 2743430.163 1965207.27 0 4571404.065 3145065.491 1384791.39 1433891.856 754647.4815 1529878.411 1778582.875 905997.9641 2048686.024 2004789.986 0 0 0 0 0 0 4353832.338 4427140.933 848665.4055 1026414.621 1858570.988 1113365.255 2606625.064 2344018.817 1218834.018 1355453.566 5076010.844 984058.0477 1058287.82 1500231.196 1743102.586 2735845.462 2090964.59 2441256.856 3530626.714 517827.6122 3616802.25 3422379.254 1541856.176 3412738.028 694177.9006 1124810.518 2103806.785 2490299.945 1542703.116 1969187.245 1079959.423 2775651.238 2020482.587 3148379.828 3474338.338 1329893.303 1414596.073 1619549.941 823285.1472 1835545.557 2511283.859 1991936.482 0 0 0 0 0 0 2961333.06 2893267.935 1823315.478 2206777.297 2376469.596 1028307.87 1354791.055 3586776.302 4633361.283 0 1574034.703 695143.0145 1442699.938 446736.9877 1101343.294 1089713.649 2584078.104 1882567.873 1508687.924 1446493.602 2501186.914 2577032.727 1586570.006 1467731.048 3224020.795 3865808.802 1418022.916 2068516.157 398845.8383 1457700.642 796956.5047 1523220.344 3017067.232 3087802.622 2301044.843 1652807.332 1302661.999 1853600.226 3833095.573 2067113.539 2479818.96 2260080.411 0 0 0 0 0 0 2919786.672 3029321.119 1671548.137 2052683.703 0 1635896.498 901086.7599 2638514.713 0 0 1538190.838 2757604.756 1447443.147 0 0 0 0 754161.1151 1371851.387 2718008.769 2782458.942 1086475.922 1046905.751 674916.5754 2873999.495 1301438.382 0 1741994.545 2795533.844 1510007.777 568210.3754 2347563.132 1869358.803 1674195.269 3427322.633 4043682.154 2518766.214 2543035.933 2585338.137 0 0 0 0 C01134;C15501;C18461 Pantetheine 4-phosphate;4-Phosphopantetheine;Phosphopantetheine;D-Pantetheine 4-phosphate;3-Epihydroxymugineic acid;Fenbuconazole M+ACN+H;M+ACN+Na;M+ACN+Na Multiple InChIKey=JDMUPRLRUUMCTL-UHFFFAOYSA-N;NA;NA 400.1312 39.4 4;4;4 400.1681_33.4 29973700.93 3013766.465 2094973.021 1975049.992 0 0 0 0 0 0 0 1420277.675 204016.3791 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2737538.907 0 0 0 1060007.205 0 0 0 0 5599433.242 0 0 0 0 1584594.431 1704431.322 2828929.265 3404386.586 3749325.616 4619913.39 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1142136.522 0 7211256.718 0 0 0 0 0 0 0 0 4461672.622 7096118.116 3368563.288 3399382.531 4380913.102 4042406.275 0 0 0 0 1685516.396 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3626323.739 5081157.365 3642838.659 2551031.022 2613633.497 2548129.068 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1442293.99 0 0 0 0 0 0 0 0 0 0 0 2350736.808 2358473.814 2618962.707 30504594.53 C00448;C06111;C16826;C19760 transtrans-Farnesyl diphosphate;Farnesyl diphosphate;Farnesyl pyrophosphate;2-trans6-trans-Farnesyl diphosphate;(2E6E)-Farnesyl diphosphate;Nerolidyl diphosphate;NPP;2-cis6-trans-Farnesyl diphosphate;(2Z6E)-Farnesyl diphosphate;(2Z6Z)-Farnesyl diphosphate M+NH4;M+NH4;M+NH4;M+NH4 Multiple InChIKey=VWFJDQUYCIWHTN-YFVJMOTDSA-N;NA;NA;NA 400.1681 33.4 4;4;4;4 400.2531_18.5 721335.7928 1030482.821 723899.2588 590615.7309 784874.6548 581076.146 922697.2758 2768540.773 833441.6757 2480923.59 5739476.971 4464553.07 1968633.782 1859990.455 1552092.202 2569171.62 749147.0549 1261292.104 3555059.838 3338201.357 2865940.268 4916551.768 3463016.089 7606502.783 860444.9062 891731.6556 3946057.637 6271492.518 835923.4225 737000.5402 3011710.657 4570565.939 1102106.847 2072950.126 875072.4494 831356.4911 4500881.62 2468958.833 2797447.072 2550983.638 2685343.883 5098568.808 1698343.207 3375568.009 682177.247 760335.57 732565.4369 749198.7804 689853.8156 577802.4447 564029.3361 596110.2223 635008.9467 571559.4322 1787984.847 1613025.736 1235723.227 3431681.37 562513.9954 1456965.361 3158407.957 4748315.262 6591964.457 2839329.547 2963159.055 4967203.718 3218817.229 1507875.073 4603858.955 2691896.337 4645557.116 5786704.874 812914.7861 814540.3715 4146072.495 4263659.588 3883591.702 1146630.037 3185408.627 1518535.041 1333015.749 1108970.594 6364219.384 1288796.602 2723510.551 663855.0943 3222066.607 1768165.912 2584740.357 2493885.045 2010392.766 1105769.616 795714.5338 642153.0372 551364.3503 574337.9552 692680.9259 536594.1067 412829.1734 601925.5431 586613.9065 399718.9617 3170526.102 2550064.009 1449912.244 2285815.499 3171461.278 5406106.807 7064776.496 338521.5843 2582539.125 1569963.08 3851765.032 5618515.683 3739151.26 2925356.351 3443028.076 5646418.267 2032606.7 2675992.381 774026.3799 101354.4384 1602942.227 2648520.943 1811177.708 557831.2921 2974975.471 811999.1771 4370544.7 3824715.869 2576941.562 2587871.366 4224518.707 5130806.245 1548547.729 2129015.501 497437.7809 2193134.678 4011534.457 3665814.519 282956.4765 294909.1902 450213.8698 528628.3303 477624.3777 1015424.957 615663.1872 951713.1105 1129378.601 999906.0683 3689923.967 2128902.461 1439913.654 1027907.171 3030915.355 1984338.402 987156.4964 777769.2176 3603264.395 2412242.818 11287607.13 5010370.895 961576.2105 924935.0664 939591.0226 3518180.484 3894378.67 723310.765 727935.6388 4369855.625 2972900.78 2412244.869 2883299.806 2255067.084 6317578.436 4489051.141 4252722.622 3330493.484 1698313.289 2187017.779 2747372.142 2488183.878 3578013.236 2058419.804 2061671.643 761862.852 922734.8837 861700.2714 857504.3569 1108388.316 898573.4455 C17987;C17992 Istamycin A1;Istamycin B1 M+H-H2O;M+H-H2O Multiple NA;NA 400.2531 18.5 4;4 400.2537_110.7 324311.7772 459750.9729 566716.9808 152890.6523 237216.2439 0 574139.7157 523429.7043 587324.615 902581.3487 558067.7775 160707.1006 633868.8176 653610.282 735125.8342 700678.8064 445280.3301 282247.4825 661883.7867 538563.9941 493399.0963 487375.7152 416594.7405 608443.0597 594620.9547 40497.93538 712274.7593 601969.5958 1054656.466 673924.0112 371512.3628 448380.0614 439102.3693 668271.5344 840213.9303 333377.6486 720961.1548 580318.8388 609330.4406 408301.1869 196590.5289 49936.16382 354905.2067 580346.7328 386071.3368 432620.9149 595523.4449 859322.5474 613063.0192 1019430.268 946871.7438 426411.0212 511936.5732 658166.3092 690464.9932 657837.9713 550504.1919 897205.0837 581426.0538 439536.2369 888292.8459 827647.7385 604169.0066 815375.7131 474731.6179 417828.8301 689840.5409 397944.492 294989.4463 362510.3642 483392.903 994139.2181 648448.484 744547.2486 249799.411 394759.2482 635994.8352 491480.5122 497411.5884 313857.2796 347130.2361 274446.4794 206199.3123 212574.438 601403.1565 539436.3975 332283.2604 394579.5778 327855.9473 505715.4856 441186.9587 514562.7882 395597.0591 602326.4085 971363.7977 261539.5046 801578.9304 849828.3567 1044711.18 729369.4156 416415.0204 439005.6188 389023.6471 259316.9537 907152.9717 455021.8587 630783.522 401904.7183 933228.1332 276320.1132 532172.3572 382051.0747 879183.9968 628350.9711 384800.2823 526436.5453 453733.0241 477586.0371 392362.1346 741640.5303 510501.4797 206167.6499 540395.4743 370728.3983 880280.6166 724601.187 385029.6382 671346.5861 165196.0336 731090.5421 391228.7566 404310.8492 317381.902 286274.1208 67648.36789 328490.1555 352680.1188 522766.4681 435499.8048 708265.2272 218082.6694 220105.1366 700290.6108 619968.5684 757690.8482 812604.8683 491103.7199 414629.8199 633220.0938 377687.1457 353886.1157 525103.6258 512286.6119 556830.5704 563228.6673 412885.0339 536933.3247 580382.306 541023.9427 328903.8144 583449.1737 174400.2538 260727.0311 1030964.477 962838.1 411727.5961 753427.335 290121.0195 267683.7116 457675.2733 214762.643 562294.2246 450680.7877 386844.3276 407057.8483 141167.6812 899494.3385 843022.881 426143.3809 259305.5058 155525.9365 485330.5025 811811.5098 747452.4905 260689.774 201891.935 557513.2532 300398.5191 452132.9955 689963.5835 653306.3649 C17987;C17992 Istamycin A1;Istamycin B1 M+H-H2O;M+H-H2O Multiple NA;NA 400.2537 110.7 4;4 400.2726_45.4 0 0 318583.8205 0 694903.4803 450581.6735 1928668.126 911479.833 0 3346107.978 0 0 0 918501.7177 797232.7106 4368276.685 2257437.196 1135431.974 1108812.457 1115979.516 0 0 909724.5848 0 959000.6523 438058.5541 1992708.26 0 758873.9255 0 2799288.736 2421938.361 1280847.073 887480.1422 5373865.533 0 0 6136974.013 834869.9728 3430872.015 700540.7461 4647396.494 797022.3082 637560.095 1936857.872 0 514996.5616 1078036.853 1845062.919 0 0 0 1752172.669 0 2494834.19 1031411.37 2246519.364 1911232.85 0 4700800.404 4178313.756 0 0 0 0 1937213.922 1411160.799 2655818.764 2821149.751 51111.74732 1817707.383 0 1152500.046 519760.7837 4216554.13 1570205.774 0 1844239.194 0 4778861.966 2324315.362 744158.4344 2034678.974 1024816.158 632022.4185 3618191.689 2800177.788 712945.0053 978936.1723 0 1168755.571 2409745.904 704505.179 0 0 5160642.895 0 517773.7668 0 2153335.118 1112826.145 492795.9317 803499.6973 1788397.712 2607035.949 680925.5961 789798.0137 505482.3114 5560374.239 0 0 890832.8459 1672138.998 1966156.828 1056190.427 1146337.601 1145017.592 3461151.563 970694.2061 2435426.344 349921.8072 996364.672 805613.5265 1861889.971 2016578.35 0 631257.7971 0 4696195.05 3316447.13 415116.6803 1043504.425 5274666.844 0 0 549089.6849 947222.3041 0 978182.4498 1790760.45 1150860.885 0 2524147.592 0 1267018.599 0 2676321.467 0 750521.0891 896416.2553 4155185.57 4975885.188 1648966.19 1296787.683 1372711.471 1571522.573 0 0 0 5314227.305 2589290.915 0 1491670.325 0 0 0 861141.9971 462902.9957 1061935.292 1705301.8 0 277297.4907 0 0 2202746.547 0 0 884569.0557 0 495954.7813 2233645.378 2516478.868 1523988.441 723476.3014 1397466.368 1523465.424 754713.857 2343621.029 5295482.206 436265.0509 1500164.337 C08067;C17770 Butenafine;Sarcostin M+2ACN+H;M+NH4 Multiple InChIKey=ABJKWBDEJIDSJZ-UHFFFAOYSA-N;NA 400.2726 45.4 4;4 400.2901_29.1 0 0 0 0 0 0 16854868.98 30412068.01 34090597.05 27486099.31 47995832.77 42769030.58 42176728.31 26926046.38 26833535.62 25852165.08 22339178.48 24798935.62 39926542.89 29082809.63 33534546.34 38597637.58 2303191.645 69689716.27 2107705.07 0 46879994.63 63702839.11 29462189.77 22762939.59 39602369.98 47494181.72 3453054.542 33337775.71 32447228.09 48364927.67 42369639.34 28580930.12 27265699.93 48743165.86 31600370.5 38089276.71 24386868.95 31584312.81 0 0 0 0 0 0 0 0 0 0 34458982.62 15731227.54 0 43625508.6 27220630.74 24544942.66 28224203.73 32539461.91 47314289.87 23699220.44 33046257.24 44606064.34 39240384.62 28429554.19 43335936.87 34367590.73 60127452.37 48629796.92 0 0 38834878.68 49847534.98 50879911.04 31350114.04 41205945.27 31814285.14 31156349.47 38780519.49 53758277.56 34676741.38 38434528.76 31084466.57 29651737.66 35885143.48 30018797.21 29974830.48 30344155.88 40264442.28 0 0 0 0 0 0 0 0 0 0 29897391.84 37074997.74 24463687.21 22426981.24 41157465.56 63439169.96 67064714.42 37357218.4 30824759.56 22195895.53 32386694.12 43689487.35 51539236.6 35628282.16 34220074.25 52159420.15 37250808.39 35828708.17 0 0 31187759.91 38705354.81 32092429.52 18407988.74 31052380.52 34544784.96 42706975.33 31367344.11 29671743.97 33738700.24 53349501.9 56711201.21 29180347.05 27922763.8 21425250.45 33934107.65 40059004.91 44620474.06 0 0 0 0 0 0 0 0 3621334.989 3368466.418 39044825.4 32121870.69 20635278.29 26460075.61 35155685.42 21436645.77 15525517.23 17212045.25 51766509.74 30103138.66 44093544.73 39682235.51 9189439.735 23918794.11 50980177.15 41446425.47 53004927.21 0 3327257.471 42604803.16 31972894.38 40343981.68 37479304.6 50098198.13 50300361.45 52242267.29 44261543.71 56228730.93 34212619.14 29543626.41 33931690.71 36704893.52 45408714.23 28594737.66 22130087.7 0 0 0 0 0 0 - - - - - 400.2901 29.1 4 400.3491_13.5 48878243.82 78687939.87 56988617.27 57433957.33 0 0 0 0 24385339.37 0 0 0 0 0 19217086.38 0 0 0 0 0 23869683.42 0 0 52238000.71 0 0 0 46336318.14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60057.36981 0 0 52983286.09 53620509.38 78756848.43 73572254.37 24685219.9 27381972.82 3225906.02 3162215.579 16494786.69 3703382.008 3682786.119 3497162.249 3351088.252 3226188.561 3165199.76 15243977.02 20233104.08 22323399.48 14444313.7 2228827.132 2280223.715 2472223.09 2358625.863 2343115.291 2389886.624 2474337.561 2438342.367 2708163.388 2358515.847 2569930.523 22052676.66 3114282.829 2524796.927 2848249.021 2800926.775 2723439.343 2488646.293 2782590.795 2733526.632 2630710.961 2511594.188 2579625.255 2566959.261 2637404.01 2576686.498 2724066.933 2733799.171 3044176.045 55128794.88 83501088.46 79297884.81 64577853.66 67735862.21 69242011.59 1536659.391 1368094.803 1323802.327 1556988.915 1360043.358 1326308.545 1323459.298 1525570.56 1606492.916 1985135.873 1829142.925 1773460.352 15588505.12 1860806.185 1964829.867 1484027.179 1551774.148 1339217.943 1195907.329 1352843.808 1523700.526 1445250.735 1550157.534 1548194.647 1609828.526 1701088.982 1613764.234 1818697.172 2137694.073 1981115.219 14597535.11 1571280.565 1498335.453 26388092.11 1499646.342 1448996.074 1610015.854 1530477.98 19341753.36 19863055.33 1848928.712 2271072.666 61549398.9 62924095.67 67197532.46 59513447.42 55749214.18 53863598.64 240178.3772 0 0 0 0 0 0 154376.2091 229828.9239 167391.1207 85397.36088 86372.51738 19714813.02 0 0 0 51312103.11 0 0 198410.1663 0 150573.6026 163975.7064 12960163.37 129584.9125 24102158.43 0 34208635.92 0 0 0 0 0 0 104045.7975 280792.3398 382182.3547 293533.6518 0 54268973.95 56893510.18 63730758.49 64017763.83 - - - - - 400.3491 13.5 4 400.35_279.9 1824196.907 0 1049496.762 560624.1215 1696286.542 1585784.035 979079.416 796168.2143 918254.039 1188633.609 1398699.327 1269721.694 1305710.773 1180841.855 1000163.996 600855.3856 1780735.978 1065440.184 1615192.626 848048.5589 732707.4673 372952.7321 754372.2498 885393.7122 1340156.857 546043.5764 346409.5184 2779151.502 1531274.151 1254196.821 626031.1872 1290031.698 835718.3639 883250.753 961439.7683 1171001.413 876612.6009 549126.9756 705057.625 1197076.512 2233656.47 1965261.769 1184397.904 2096266.062 1626255.673 1974981.053 1260587.796 1232068.784 1716241.816 2492941.261 1186567 1924112.265 1194526.577 1378139.518 2082660.706 3184897.714 1292079.855 1939440.096 1767320.074 1688142.265 1826984.934 686270.2704 1711871.948 762178.7813 582470.5836 686967.5585 1338834.289 1567055.949 555013.6928 497962.8812 583091.4375 683968.5596 721850.0289 733608.731 1533612.178 862523.9911 721148.5717 1020205.598 2142629.565 1467913.187 422649.862 1621608.405 1048450.803 990686.722 1136078.757 1191537.306 1185385.05 601080.2193 949240.2936 404182.3243 546241.8295 843167.7325 1079593.211 1139232.361 1159948.106 1550659.082 1018832.215 675914.5737 997847.1586 1243261.512 1773502.816 1431132.356 637650.5263 590682.7302 764059.2873 1023993.436 644908.8084 1480818.139 1752186.777 1737277.726 2447784.341 1652024.796 1354503.929 1360509.587 1456421.046 1060759.3 1264632.308 717000.8519 1271605.578 799513.8581 328653.6757 872476.9227 922500.2648 1179934.437 1168386.35 1585907.12 1104608.289 617724.8564 1674846.16 877480.2772 3033291.439 1969740.02 936790.316 534470.9211 815358.211 2135621.578 1457439.845 977552.4696 829044.9075 1043996.991 1774761.562 2119385.249 1484616.995 1380953.244 1777738.543 2183129.875 661489.5894 1555257.16 910443.4803 1587106.068 485697.57 1212888.418 893970.3079 740719.1811 1206514.114 2288828.451 922405.4374 1670984.499 1319587.189 344156.4132 780745.3944 1294324.189 678579.8072 1062823.636 183246.8168 1253179.218 981426.3094 938473.8151 859654.1871 2230130.639 3062771.953 2277678.183 1712811.451 784868.2911 946696.6712 696124.8939 453840.2618 671918.625 865390.1243 490723.0975 1335333.152 1105126.456 1787531.119 2439818.478 1694671.287 1477658.7 1053278.171 1498234.416 946105.4707 1397197.44 1296628.902 C12144 Phytosphingosine;4-D-Hydroxysphinganine M+2ACN+H Unique InChIKey=AERBNCYCJBRYDG-KSZLIROESA-N 400.35 279.9 4 400.3784_24.1 0 0 0 0 409858.6211 291761.4093 1498858.213 2508093.118 0 0 0 0 0 0 0 2756427.462 0 769275.7831 2106520.922 0 0 0 210560.0236 0 326565.6934 249521.9903 862787.2584 0 401039.96 0 0 589726.285 493362.7265 222438.5014 519980.3758 0 243057.3903 1031604.042 783842.2023 1180178.547 0 49213.03334 619567.7851 0 225146.5704 255515.2613 0 0 0 0 0 0 276361.9485 620067.9173 3729879.832 435838.9192 321971.747 910230.8059 0 0 0 0 0 0 0 0 2153883.845 348112.0299 0 0 0 0 377199.0949 341767.4839 0 0 0 0 0 732857.7545 247094.8046 81759.97177 0 871913.42 0 0 0 455833.3707 285041.4397 0 189603.9153 2983909.282 426545.041 310884.1413 0 0 0 0 0 0 1175576.487 982004.8061 131974.1961 0 287100.0768 0 0 0 0 0 0 0 0 0 0 1537165.262 0 0 0 0 1147470.863 1123850.668 0 0 0 0 0 486305.4644 0 221830.9734 0 498062.0022 0 0 0 0 530716.816 0 0 0 1176177.831 1001697.843 0 0 0 0 0 0 789947.2523 481165.0833 329939.4122 966950.0265 0 1122413.961 0 846678.1341 0 0 0 0 0 415675.3357 571214.3719 371993.6585 0 441308.6127 0 319309.0362 302379.3619 0 0 0 192448.7763 0 762548.3864 0 0 0 0 0 132343.65 0 0 453602.9075 711638.2094 360211.6112 423827.3689 0 0 0 458395.5747 - - - - - 400.3784 24.1 4 400.7363_57 2431019.984 9655758.833 7161457.578 7040921.274 4356008.637 2579261.146 3357278.745 4228269.693 2609529.608 3252906.527 3786129.395 2670443.419 2372499.055 0 2994624.256 3096024.266 3635398.82 2599687.931 1595167.796 2291038.897 2639540.744 2616994.676 2752786.565 4086807.811 2220529.289 1633923.871 3183224.471 2973278.628 3083769.85 0 2430173.126 0 2461957.962 2927273.577 2784899.333 4363556.86 3516805.697 2076374.174 2891043.321 3176084.714 3017658.637 3818528.448 3269996.213 2887084.972 2657578.785 3481386.996 9344793.454 9163193.438 13652291.58 11092509.85 8541602.8 8408314.745 3128915.572 2460915.794 3562652.076 3255849.401 3764341.973 2315030.251 2499468.142 2142902.314 2041686.983 3774911.732 3708846.146 7290749.504 2815876.758 3264060.036 2991091.837 3412266.84 2993466.33 3208807.131 2425930.06 3439997.509 2656371.052 2817520.235 3103406.258 4153580.522 3479266.255 2664327.893 2632309.339 2208395.833 3029167.711 2972521 2249599.524 3076667.71 3124007.26 2865367.935 3652371.88 3306788.554 3035229.531 442134.1663 2773358.548 3456335.932 2950651.964 2087965.808 8875896.221 9283607.012 11999517.39 10704557.67 9091409.83 9221216.528 2518017.347 2459974.817 2511085.436 2233012.134 3093696.503 3323638.241 2236390.165 2557651.903 3457733.913 4401570.588 4377398.975 2712582.703 3393634.602 3276901.297 3767090.708 1513684.306 2453900.665 3385543.373 3290117.233 3015304.311 2857485.065 2960278.979 2498022.966 2703878.15 3847706.448 3124690.076 4401695.223 3825074.86 3297717.085 3107960.015 3091739.953 3249151.449 3329681.592 1675487.028 2803338.802 1886038.04 0 2877890.776 3554842.622 3364162.431 2693519.501 2827344.594 9285011.595 10207813.12 11603384.92 10955472.84 7982901.971 9003768.95 2769251.741 2593015.615 2196771.484 1982870.661 3642838.735 3311296.072 2815358.369 3027378.764 3359243.134 2424023.349 3357922.274 3145170.406 3146250.6 3714468.318 2654662.79 2924810.873 2428616.365 2934942.382 3593775.344 2533962.448 2457222.029 2382412.909 4022066.744 2314772.394 2612136.694 2941330.751 3026334.705 5368863.168 3043619.209 3384141.268 7975683.371 1690755.247 2774941.439 1889010.275 3018428.136 3312368.548 3215800.837 2912288.133 2952392.827 9664771.421 10525144.55 11167171.18 3112352.723 - - - - - 400.7363 57 4 400.827_65.2 23867596.04 11575793.44 10468336.16 16444684.19 36977723.39 34870650.82 44529597.03 41481905.94 41562858.66 42898129.5 43137822.9 43216012.7 36804200.51 41769495.46 39986612.5 43392414.47 40445907.75 44700288.61 48096331.85 42595822.46 40110089.31 51665009.51 33314449.96 45631867.62 34705410.69 38272605.34 42844079.8 40974777.91 46077092.18 48746475.6 44427725.61 45738531.93 38483258.17 45819331.83 46373215.48 42883213.24 41761802.23 46428944.25 43857883.74 47997746.53 44119212.37 45561672.02 44805300.66 48331533.32 38741203.52 35748770.66 11024190.12 8486765.681 9396826.43 8797026.158 14227071.51 11786454.17 36204787.3 31202704.63 46607959.2 39163718.54 38916869.51 45133151.5 47328456.8 46028798.93 47837812.8 45979734.72 50382553.68 48804997.61 45256085.55 42534274.27 41431987.67 40701287.85 42409817.55 44270867.72 49657684.18 45414316.14 35648021.96 31745812.19 42000130.62 42833059.05 45292402.31 43847353.19 46333475.28 46189984.63 43696815.55 46393117.29 41315178.95 41207078.4 45970099.89 40596677.17 45672049.98 45088830.46 44029251.66 41401845.52 40860089.82 40186449.16 35991288.6 33728817.48 15957120.09 13411329.02 5087383.567 5713500.7 17762359.81 14517372.85 31760601.38 34180172.74 45298354.8 47980324.45 41350662.11 47832411.11 45960094.49 52365078.3 51352164.83 35660287.66 47120011.99 43865018.96 49108720.8 44267148.48 43505974.09 43165244.48 42483855.49 42438642.55 41654511.7 46961968.84 29428282.87 35917550.14 44358667.28 42722942.17 38214369.16 42250495.22 45969881.52 42276410.69 42165395.43 38604196.09 44151960.89 40212520.2 41977387.56 48253301.36 40429924.26 44718045.24 41683692.19 47832152.6 41866582.31 45171797.01 30365426.74 39263922.85 11578460.44 13928208.98 7776817.647 10715936.75 18466243.8 17424531.16 36605313.88 33982181.4 47865960.84 49124427.32 40821150.81 46491697.08 43768152.61 42764046.56 48645102.47 41588511.18 44795750.48 41367955.71 46922473.72 44910418.34 40488194.58 46338883.03 42795637.28 41318129.05 47084881.56 25378529.04 34487384.12 44487440.92 44196663.8 44121420.56 39129462.83 43932245.33 44214735.85 41715184.34 48245127.81 45226589.23 33193043.52 42042229.78 42468817.85 44643120.48 47027837.58 45579829.43 39535487.39 36456269.08 36957138.17 14558398.89 14804460.48 11336281.51 24545889.97 - - - - - 400.827 65.2 4 400.9032_13.5 0 0 0 108094.9545 118340.2442 111303.5676 0 0 128723.5762 122468.4626 0 0 125690.561 0 110457.9136 119506.0635 0 132012.2307 0 0 139038.7571 0 0 0 0 140340.5887 154517.1835 161658.6968 0 131984.6802 0 0 0 148680.6918 156591.7329 0 165228.8009 0 0 0 0 0 86386.35485 99859.39805 848539.4256 106033.8903 92971.05893 0 95609.81265 76594.95444 78789.56895 0 0 0 137898.2848 0 0 0 780024.0055 152284.7597 152417.3593 583230.7774 0 0 76681.08609 137553.2604 166721.1876 0 158489.0597 134385.3084 177226.9254 163168.7134 184089.2447 208713.9349 158086.9461 173477.6263 0 126521.7709 150116.8642 1044808.297 134421.653 159718.4687 108251.2399 145293.8238 0 863810.3518 0 200769.9083 194080.848 194652.4037 188900.6682 179937.0022 0 183187.6007 139214.1574 170433.6442 161680.0797 118334.6166 123830.8148 0 156665.779 170698.8711 161178.9616 145110.932 141948.0383 152976.9244 167771.5481 1233894.83 162248.7039 82074.54189 0 0 0 194739.6466 92529.60618 0 134157.4014 131931.1899 162525.6863 135301.9901 172441.8909 192213.2013 185398.6215 0 105613.7962 90347.86124 0 146870.0752 451495.4692 78246.85667 766633.8019 0 119693.3914 105083.5923 122293.1556 132217.6765 160802.5236 650315.1441 0 150924.1663 753302.5002 139013.2477 122643.4567 107407.3925 97576.38699 96129.38895 105850.8527 0 191588.816 197162.1426 134161.9159 197725.0749 212220.4866 235054.9597 231074.0653 205968.1439 198279.2636 287480.2089 0 160541.7831 183469.0861 183034.8878 177897.0616 175352.1466 158822.8492 186902.4889 215661.1447 192305.9686 221632.2074 119532.5613 0 0 0 0 0 0 643341.3668 118140.1133 0 66506.05738 0 69031.62508 101653.4172 0 102337.6421 119337.2279 110796.8801 140718.4206 123357.7471 132165.0506 929808.9432 - - - - - 400.9032 13.5 4 400.9143_54.5 271347.7554 0 737611.0851 0 0 127234.2804 0 0 0 0 1309263.498 0 0 427055.4438 0 0 1466104.418 0 1012352.921 0 0 0 990432.6229 0 0 0 0 0 1059843.137 683684.7 0 0 0 0 0 1276168.116 0 0 885400.8373 1072431.119 912542.4935 948646.7031 0 97199.0693 544449.355 0 0 0 0 0 0 0 0 0 0 0 0 0 1054705.204 0 0 1362116.406 0 2211082.009 0 854707.5148 0 0 309241.6808 0 304229.4722 385143.6831 304089.918 176631.996 234831.0364 0 0 234819.2934 0 1193617.463 0 0 0 353466.2393 367321.4193 0 0 0 354080.448 0 725061.9955 377398.4245 143489.5734 425214.2914 471457.6207 0 0 0 0 0 0 0 0 0 210416.0034 258981.9542 251414.9257 0 0 867749.9926 0 366026.2499 0 373861.8893 0 0 0 0 0 0 0 196619.5493 0 0 467507.0907 0 0 1983916.573 652683.8334 0 0 0 197419.0915 448186.6031 822014.4171 338302.0767 233811.7868 0 0 0 0 0 395933.9093 587654.8201 0 0 0 0 0 195443.7856 0 0 0 0 1224040.288 1204233.02 460077.2619 1541824.666 0 638577.0141 256607.4218 664936.7511 405833.9422 404255.6005 677663.6213 389716.0556 0 240092.6224 0 0 534608.0968 651597.2546 0 900787.46 0 382449.6892 0 385107.7338 0 0 0 401974.0327 0 962297.1462 0 221404.3391 0 204217.6488 0 0 0 - - - - - 400.9143 54.5 4 400.919_59.5 23237097.45 23341364.25 24236630.53 22046314.07 39573182.17 32534902.57 28829241.32 24965809.18 27368580.02 26013395.22 25662409.72 17895976.01 23369510.64 27600836.14 27047373.02 29082006.47 33955301.43 34401732.88 30027282.54 20693781.14 23519448.79 36248001.73 36101020.09 33837143.54 36588775.26 36552441.79 29811671.85 26290876.12 26834744.03 34648922.32 27810996.39 29378492.96 21415218.26 28877671.76 30961173.71 25791928.69 22241856.52 33699827.23 28909969.73 35382082.69 33651260.29 38006754.05 28732202.07 28142040.6 39271920.89 27168972.12 24676132.26 25481379.56 18565052.71 20598422.72 42926326.93 43007917.54 37845464.15 36732487.6 23659765.87 26555622.16 24651530.34 20727575.15 30363596.81 18830942.56 29498012.21 31118963.1 34681156.71 23603760.84 29753935.49 29654373.01 24682241.38 27741405.83 24353850.08 25274894.54 32436088.63 31995724.07 32210455.55 32735722.1 26603650.32 28454714.87 31905604.45 22087448.9 23653394.12 24949519.57 23722552.78 27385973.69 23693192.09 26445742.38 31218176.62 22868220.49 25092847.88 27355943.19 30210783.32 27956423.67 30161696.67 27501496.29 32435586.06 32187382.85 44334792.58 45071435.17 20134664.62 18463794.85 37843974.28 38202678.21 34570966.01 34901582.65 23590159.89 27384887.2 22203427.81 30692254.66 25980298.16 34746242.05 22647510.03 12678445.74 43129411.39 24527374.06 30325738.97 22222569.55 25991418.92 28672940.66 27156054.32 28966764.8 26570186.59 26199171.51 33780671.44 35112075.51 24432647.86 30157770.89 26715971.72 21840259.3 29030132.19 32190862.91 26229011.9 23510220.31 28223495.06 29742256.34 28868027.6 25313918.42 23688068.24 26377371.27 23852540.52 31875169.15 25678810.89 36803521.51 35710063.91 33516709.78 38287805.43 37696071.51 20062414.03 17436271.49 27736253.76 28021016.84 32887760.04 33087920.06 28583504.51 29318799.01 31296743.37 32261255.65 27472129.22 30288271.9 36723210.49 34021657.07 34554176.59 27968129.28 24416211.19 30263876.78 23742408.75 30974214.39 26376856.65 30994774.81 29749788.74 33224101.45 32944362.56 28552855.64 31445120.93 29318717.75 32573402.94 19442498.26 21883262.47 32202686.72 34547969.17 28302473.65 36361809.33 18483231.19 27391223.45 21575905.41 28110732.43 26313762.87 19970019.49 32799381.96 31157093.57 28762781.01 30005765.73 22109853.52 26269930.88 - - - - - 400.919 59.5 4 400.9352_60.1 0 0 0 0 0 0 27053591.98 0 0 0 0 0 0 0 0 0 0 0 0 0 22353451.7 0 0 0 0 0 0 0 0 0 0 0 20004621.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27463628.16 0 28549895.2 0 32953110.51 13457858.19 32631786.55 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31349480.61 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20446747.61 16489279.85 0 30895581.31 0 0 0 0 0 24772664.09 0 0 0 0 0 0 0 0 0 0 0 0 29930098.65 15687730.14 30951045.74 0 0 28430992.56 0 0 0 0 0 0 0 33408756.39 0 0 0 0 0 0 0 1328623.141 0 0 0 0 0 26313486.31 0 27863038.01 0 0 35196253.52 0 30624765.07 22157563.93 0 17769628.22 25189093.84 0 26218805.02 0 30944327.73 0 0 30196107.71 0 30761783.74 0 15805979.95 0 0 0 29608555.92 17757176.96 7356925.521 14322615.78 0 0 0 14595778.43 0 15039514.26 0 0 0 9184716.388 C10934 26-Dichlorobenzamide;DCB 2M+Na Unique NA 400.9352 60.1 4 401.0096_87.8 0 0 0 0 0 0 0 692411.711 592828.1864 2211847.582 1412767.098 2057346.076 1045628.126 1147286.896 1115904.571 1211337.823 1688514.941 180686.1951 445558.3305 0 331514.9788 1619631.403 756352.5349 930786.9038 0 0 129291.3083 747067.1386 1463558.044 464732.4122 1049165.337 532332.7121 1378671.71 679044.6667 469350.8963 827653.138 1432726.888 589631.927 221644.7022 515565.0545 587122.3487 1769029.493 2069893.967 1057193.121 0 0 0 0 532427.1796 0 0 0 0 0 670560.1344 678448.3043 621163.1147 668069.0695 661844.4408 999727.7243 0 399667.4461 0 1093818.306 345585.9786 168745.8533 0 1650454.62 160702.371 1029506.85 242645.0179 1278483.102 0 0 1289498.955 982748.1181 1275507.09 479841.3924 626150.9069 1670678.394 801154.7869 491768.4929 934904.2221 1193057.251 0 1046292.72 1533505.211 1911568.696 486143.2728 2412937.263 998359.4384 1359146.039 0 0 0 0 0 0 0 0 0 0 382981.2679 783921.8869 888524.8077 190701.8247 824562.125 594443.9626 715427.7275 502991.4317 983259.9936 0 1956258.456 1340442.763 898745.0648 109867.388 1464155.188 554255.0951 1182366.64 1976480.838 0 0 423985.8012 466621.6662 426027.1871 977714.9322 462948.0602 1342387.3 2655032.161 868232.6772 2823668.846 1332641.07 626094.1063 174095.7396 1178686.814 605671.8069 975483.402 845223.2155 550373.13 155479.1448 0 0 0 0 0 0 0 0 0 0 994002.5904 0 496738.4577 0 668337.9712 1324178.891 0 735914.4101 721628.3583 0 1052015.019 783050.5996 668365.2365 1108114.024 4917799.081 934239.3607 744376.7472 0 0 893800.3463 1101442.852 578998.9638 532543.5338 1111130.479 1211695.031 1638343.371 1037396.155 674622.7706 935628.6301 1150921.918 610233.1709 705132.3609 876708.5873 698030.7665 1004705.34 0 0 0 0 0 0 C11070;C11327;C14838 MC-7181;2-Pyridyl hydroxymethane sulfonic acid;Y 23684;2-(4-Chlorophenyl)-56-dihydro-1benzothepino54-cpyridazin-3(2H)-one-7-oxide M+ACN+H;2M+Na;M+2Na-H Multiple NA;NA;NA 401.0096 87.8 4;4;4 401.2617_34.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 668595534.9 0 0 0 0 0 599392227.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 68516196.7 66875513.77 0 71424722.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 66236159.83 66830886.77 65839528.59 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 66418513.89 66331082.52 0 0 0 0 0 0 58385844.11 58433737.89 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 57953227.21 58338961.78 0 0 0 0 0 0 0 0 0 0 0 0 62977665.71 0 0 0 64958248.41 0 58395153.54 59720965.96 0 0 0 0 0 0 0 0 0 0 0 0 0 0 674985266.2 724827145.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C03962;C04165 (-)-Menthyl O-beta-D-glucoside;()-Neomenthyl O-beta-D-glucoside M+2ACN+H;M+2ACN+H Multiple InChIKey=GZSDZJZIZBGBON-LCWGFQIINA-N;NA 401.2617 34.7 4;4 401.2935_29.4 0 0 0 0 0 0 3069487.726 5358390.229 7544015.497 5423418.859 9188449.085 8148523.89 7614241.39 5820016.319 4774144.804 5891895.874 4205675.107 5540371.623 7855169.656 5615106.049 6556588.131 6587402.652 0 11599133.74 0 0 8746584.423 10647827.87 5379600.977 0 7981804.559 9136737.573 0 5496513.819 5398410.782 0 7411478.337 5329329.617 4669169.255 8765081.357 7130961.268 7718409.626 4643859.249 6658938.285 0 0 0 0 0 0 0 0 0 0 7417549.169 2637719.434 0 8380381.78 4717140.299 5506186.169 5454462.059 6944875.526 8234266.12 3475931.657 5526679.731 8364466.26 8051908.254 3345886.411 8209867.352 6436963.608 10775237.07 9813310.305 0 0 7390683.629 9373503.588 9728257.25 5518311.434 7486572.641 4821964.815 5669835.087 6973783.1 9935317.903 5769854.323 6631363.743 3479680.193 6229811.528 7055295.329 5851295.097 6199975.919 5050105.765 6342317.302 0 0 0 0 0 0 0 0 0 0 6217209.546 7292775.491 3778700.844 4389547.487 7957188.136 11731481.84 11824835.07 6880485.092 6056310.837 4388157.663 5490583.358 8193729.782 9648886.742 6569269.341 6734925.177 10458996.74 6179931.58 6923210.601 0 0 5797638.309 6480478.959 6369278.317 3647477.497 6838227.461 6159323.467 7612873.202 5826673.993 5556977.932 6128982.736 8552361.695 10244675.25 5323493.384 5399627.96 3401538.167 7001814.618 7186449.828 8997196.696 0 0 0 0 0 0 0 0 0 0 7881539.225 6036234.404 3191305.51 4629246.109 6328439.952 3764107.876 0 0 8945811.213 5776388.153 8195972.07 6750773.096 0 4373760.627 8232003.312 8349203.217 9217966.378 0 0 8092942.768 5206059.624 7078221.666 6820948.963 7207597.329 9779815.706 9123475.915 8060499.852 10295036.68 9016238.408 5393450.859 5481304.876 6501966.657 8599964.744 5523509.035 3378104.16 0 0 0 0 0 0 C06545 Conessine;Wrightine M+2Na-H Unique NA 401.2935 29.4 4 401.3259_26.2 0 0 0 0 662006.2456 661263.2403 1369331.185 1011592.12 0 0 0 0 0 0 2163180.786 0 1132488.57 0 0 1918431.965 0 0 2249518.07 0 588983.4524 0 0 0 1232963.337 0 0 4792405.216 2378486.182 1411718.284 451681.9661 0 0 853041.5048 2097433.553 0 0 0 2178330.695 0 562778.5566 419438.1398 0 0 0 0 0 0 616617.2488 777167.9016 5235723.358 1384738.264 1664642.628 0 0 0 0 0 0 0 0 0 0 1792352.579 0 0 0 0 762752.9814 688041.1621 0 0 0 0 0 0 1685104.694 0 0 0 0 0 0 0 0 0 0 0 1030275.79 712222.7947 0 0 0 0 0 0 1047280.108 712134.6373 0 0 3129479.97 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 973717.4843 767647.7191 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2073587.083 0 0 0 482585.6055 821289.9032 0 0 0 0 0 0 923645.8746 714629.5476 0 0 2183010.29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 992340.6065 1758864.021 0 0 0 1414395.835 0 0 0 0 0 0 0 0 0 0 0 1593718.871 643007.8446 669470.4794 0 0 0 0 C03199 12-Didecanoylglycerol;12-Didecanoyl-sn-glycerol M+H Unique NA 401.3259 26.2 3 401.3441_26.4 12265311.85 16711349.38 6577875.892 6089889.181 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5574540.256 6313231.976 14557875.23 11929480.21 6884649.561 8006841.623 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9327331.68 11555132.66 15117866.07 13876696.58 10371757.03 7597203.789 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 632337.3463 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 584546.619 0 4292587.464 8750872.087 14364819.62 11455031.62 11268862.85 12387117.28 1197747.444 963493.4397 0 0 1992252.161 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1001527.468 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9216971.974 8918591.524 13314111.86 19420399.68 C01561;C05455;C15632;C19662;C20143 Calcidiol;25-Hydroxyvitamin D3;Calcifediol;Calcifediol anhydrous;(3S5Z7E)-910-Seco-5710(19)-cholestatriene-325-diol;7alpha-Hydroxycholest-4-en-3-one;24(S)25-Epoxycholesterol;Spirostan;(25S)-26-Hydroxycholest-4-en-3-one M+H;M+H;M+H;M+H;M+H Multiple InChIKey=JWUBBDSIWDLEOM-DTOXIADCSA-N;InChIKey=IOIZWEJGGCZDOL-RQDYSCIWSA-N;NA;NA;NA 401.3441 26.4 3;3;3;3;3 401.8301_71.2 0 0 0 0 1402057.46 3914601.418 295495.9728 346477.1095 387609.2571 623836.7712 454215.6916 1430832.435 0 362251.0546 280032.8548 587482.6911 0 397970.3708 359547.0705 518729.4353 251918.4408 608026.4572 424237.5839 0 1331862.559 940354.3 828212.1229 0 463875.8586 0 238570.2156 409407.1153 325117.158 365142.3806 412232.4699 1887195.079 0 653657.9852 348057.0414 1231020.743 369229.228 422776.9082 0 602527.1441 0 918836.1861 0 0 0 0 0 0 222365.8403 1540179.256 701318.0077 531088.2175 423547.7259 619395.1136 623503.8431 247763.6847 674712.0983 618406.032 841360.7974 2476060.554 602087.3407 427567.1687 462291.2441 350241.0023 486634.1965 413991.7355 612804.8285 669745.9082 140956.7298 190042.1157 721953.2512 464125.4709 561180.1584 309952.6695 478472.9265 663268.7709 567898.216 561391.0599 342941.0415 583791.2559 762926.6288 1742091.214 468271.9163 515786.3174 563700.1997 664465.675 470682.6583 303858.0798 1337638.826 0 0 0 0 0 2326918.839 5142373.37 361457.3311 357073.5215 609900.7382 569609.2536 537225.0808 495826.474 512717.4063 545728.0138 489540.2506 1037068.894 936010.3264 477909.1503 745075.341 540901.1087 472184.0373 480709.1558 515295.2478 541817.8047 422201.1504 557792.3491 699515.3967 441142.4003 606128.2646 466568.9277 418612.9404 462234.1112 531521.8452 530753.0531 677716.5203 0 475446.2424 426650.9005 296902.8298 478625.5598 291832.4996 516846.0818 394192.1594 456612.839 544076.1122 508085.5495 326450.0212 584576.2029 0 0 0 0 4816772.007 2446364.173 314107.3929 300357.6949 380488.9986 400939.3153 363719.9945 349140.7917 765490.354 565241.2801 0 1660355.101 746073.096 643033.0836 478317.1651 322117.8761 507893.9742 0 0 858255.0042 1101408.987 317237.8321 318308.7719 434612.6458 0 849013.3853 426002.4545 777654.4085 527300.1646 483500.9425 400899.1522 767692.4782 803249.4805 563577.136 281522.5735 716848.2845 485950.2066 585328.0751 499659.7414 330302.9319 332657.7215 0 0 0 0 - - - - - 401.8301 71.2 4 401.9175_53.8 3916114.986 4142266.316 3121390.456 5122924.17 795287.173 1141364.084 1712899.01 1189994.965 2004353.058 2304407.873 1521948.287 2287287.436 9781374.572 1486809.359 2914408.67 2705798.678 2996633.368 1857425.867 3685359.734 916881.5088 886094.0771 4568876.898 2290001.018 1731561.131 2164647.988 2759830.738 3151423.465 1482810.231 846007.1381 3520503.999 1415666.856 1910351.42 3435511.179 1660129.081 2633802.096 1111025.252 3186085.81 2877367.122 1719837.589 2097183.084 2069554.121 8257057.757 328743.8488 1998038.976 1640184.555 1834815.446 3593040.271 4348786.653 4655221.512 5833977.236 7076311.347 5609827.822 1495728.624 0 2509244.439 2448374.395 1988320.619 2498552.688 0 6080429.389 1061898.932 2604485.437 4043803.641 2218100.958 2418610.626 2547969.573 2570517.665 4654493.689 4435165.248 3398037.188 4317245.59 0 0 0 2626383.08 3525420.876 0 912574.5572 616256.4221 2104319.541 1336026.244 2983321.124 2112839.462 2025048.015 1314835.963 6349294.762 3441699.037 1094991.468 1753622.935 1574897.321 913475.3809 1105710.48 1445307.369 111317.1407 5222317.254 5522457.732 5258739.035 4208118.716 3933521.445 3633712.157 603125.3208 510888.7396 1150520.041 560068.0071 7468038.555 1132309.794 1591379.657 4912377.385 1903367.586 795328.1622 7582068.779 427040.4891 3103444.656 1847205.501 1289420.844 1623306.729 1415796.153 2357519.365 3715563.362 1702446.376 516406.7632 853696.7729 2058355.618 2470361.109 8559954.269 2475868.017 2415454.195 0 3617117.045 8830468.242 992570.7851 1904825.683 4290962.886 1548307.665 2229768.042 1531306.988 954999.7167 2227925.756 1033825.856 3650574.035 1218357.445 1714385.468 4200887.799 3991752.682 4301880.37 5247983.764 5506702.252 4753240.328 361231.2759 611623.0625 683056.3169 3511090.644 0 1650728.454 3594492.865 0 5963501.647 673448.8976 2098203.263 2248618.097 4410690.705 3382370.885 2430392.537 748401.0651 3290963.452 4788899.941 3382653.33 327533.4345 2131420.519 1159218.571 2211851.235 2113276.992 649914.6249 471072.2567 1738611.728 1457881.53 1040953.373 2529297.4 481852.388 3509091.575 1395455.644 2589475.766 2063745.305 1828654.719 814796.3394 558347.9043 566113.0177 4583282.365 5102439.656 5809395.984 6341717.876 - - - - - 401.9175 53.8 4 401.9339_53.8 0 0 3955133.197 0 0 0 0 1592278.931 0 0 0 0 0 0 0 3114878.828 0 1076802.626 0 0 0 0 1697188.055 0 0 0 0 0 0 1125311.214 0 0 0 0 0 0 3162632.142 0 0 0 0 0 0 0 0 0 0 5217966.787 0 0 0 0 0 0 0 0 0 0 0 3260733.745 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7410798.666 0 0 0 0 0 0 0 0 0 3966553.982 0 3893095.337 3732233.778 0 0 0 0 0 6342845.802 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9374443.807 0 0 2843980.9 0 0 0 0 0 0 0 0 0 3302746.876 0 4332188.714 4518174.252 4430652.999 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3843478.361 0 0 - - - - - 401.9339 53.8 4 401.9364_12.2 124074.3177 171139.5726 163171.3316 279231.282 235562.382 249154.1743 347852.9858 323368.5624 346078.2385 329513.2665 324987.9795 364658.5204 326389.9343 324484.152 336239.4632 279942.2165 269136.0128 301002.206 377413.1227 343928.7072 416393.0416 389679.4305 398047.3481 424299.3496 442493.2975 483928.2304 418729.7656 417297.5414 432759.2705 365236.0302 389561.9371 455345.0807 460172.2659 462825.2263 516603.3356 538202.998 447807.9806 500138.3325 480250.4887 537134.4057 500243.8774 478417.9905 451535.9058 470930.2774 508407.0778 529296.6023 458581.1269 449530.9512 329595.711 275083.1203 305580.4924 333076.6329 476477.8572 446253.624 442166.4299 425605.7352 542680.1359 464774.3258 542006.2363 587227.6793 509936.4318 629012.7523 537541.8279 376985.8319 282801.6491 281577.7043 410117.3462 385197.659 387675.2173 315664.4984 421964.9819 433188.1655 476944.077 537871.4783 424493.4005 417632.9046 314770.2039 298684.2058 296623.4198 270497.2122 271614.2561 300141.7316 251538.0753 367531.6936 382213.8519 353694.6177 365543.9017 391401.6797 484348.4961 449655.6162 464166.3563 452423.2668 423568.4957 367241.1304 292355.3889 298865.5135 343324.9932 348250.5204 353337.6904 341251.0557 491118.2813 522832.8954 450439.3454 435895.8265 451663.4524 432304.2455 542073.4306 478845.7817 498983.1284 357199.6695 300985.8452 336067.9729 395718.6715 314733.6132 358067.2195 387380.7631 401604.5727 418890.5465 436306.0297 434941.5757 606085.7217 604665.996 520573.7974 528728.5504 330233.5504 311980.3206 423701.3577 345407.2757 296644.0312 190300.07 204522.7958 282926.8795 246036.227 302217.8095 286395.4537 364606.628 394953.5369 440131.7029 351737.5185 421680.6869 480009.1982 437761.5195 360737.0625 389592.1756 315893.2365 451797.8427 409704.1719 425368.6388 495598.0336 516174.8404 469732.4857 489103.8001 510265.6995 531789.9192 491390.1587 475623.7628 494040.3086 446377.3298 458146.8539 458799.829 497193.3776 501944.3126 465453.5759 444132.7935 446961.5817 481959.7439 475930.8103 508621.1774 520566.1873 355032.6917 260488.959 224672.4237 235492.6435 283580.1508 270881.7081 259246.4779 241798.3612 268331.5955 239403.3486 291012.4449 281403.9174 273851.9357 272437.9619 271721.3076 252845.9769 276769.8328 295748.1431 304608.1767 296086.715 258262.9171 285365.692 C06650 23-Dihydroxy 111-Trichloro-22-bis(4-chlorophenyl)ethane;23-Dihydroxy DDT M+NH4 Unique NA 401.9364 12.2 4 401.999_190.8 0 0 0 0 3430912.992 2671321.983 0 1303633.076 274690.2942 907371.0465 999944.2526 491375.3823 439499.7522 700804.9945 0 534174.5472 0 0 394208.0844 142448.5444 907266.5487 2268011.468 1018307.583 296687.5799 3653609.611 2812169.156 0 487075.1279 460270.3422 813332.4644 324130.5843 221685.4461 360853.4335 295547.0297 790401.3175 589464.9084 279894.1235 286512.9853 147997.8583 660246.8158 424021.243 406739.5955 1114759.642 994605.4386 3874256.79 4209570.133 0 0 0 0 604540.5049 694856.7464 0 50648.46664 3462733.168 0 1809823.668 0 0 0 0 0 980037.3169 0 781576.5982 0 0 0 0 0 0 0 0 283543.6788 529064.0624 376392.4609 0 0 0 0 0 0 379348.0575 866491.632 0 0 0 0 1508107.211 995053.7343 0 487743.9397 3015629.786 3316342.83 508653.3364 322778.8779 0 0 0 0 0 573157.9 572816.2153 0 0 586066.0368 0 192256.4726 879873.1501 0 488707.7878 0 2019427.602 634840.1189 0 217233.9547 0 1256893.493 703997.1995 406845.8769 0 0 799913.2303 222136.4414 602776.5327 1281803.206 205743.688 961484.6815 1965991.673 519835.5959 2573077.874 370292.0982 484967.5163 0 2709302.97 126027.2491 131988.8775 636583.0359 2446283.603 2309519.603 4492243.37 3150094.191 0 0 0 0 0 0 0 0 746941.3171 0 0 0 1225832.134 1272591.136 0 546917.179 0 0 1892282.176 1941761.964 792649.2697 697387.4011 0 1157879.087 0 0 0 1025119.218 1281064.716 799463.2071 0 859859.3138 2214172.074 3489176.763 2351576.288 90897.93268 2792708.65 3218397.164 2617992.475 1044727.46 233900.6285 1735081.661 1189360.378 2218883.913 2078850.345 0 0 0 0 C05071;C18732 Chlorsulfuron;Fluoroglycofen M+2Na-H;M+H-H2O Multiple NA;NA 401.999 190.8 4;4 402.0503_70 2098743.298 886954.456 2157133.052 2054553.719 486324.637 337806.6862 0 0 0 0 0 231579.7893 1946950.878 0 514801.7375 0 0 0 748200.7665 141483.4043 246924.577 0 409479.0103 0 307618.6896 1139269.087 0 1037743.718 642840.0503 0 460779.0232 602022.8472 0 0 93976.88935 137608.6779 601818.3859 620676.2321 102158.4288 154257.6011 239725.5017 0 0 0 353299.106 319285.9541 1901206.838 2029724.646 846171.2269 1096155.437 1831436.404 1662705.879 1254339.347 231053.2991 0 76956.46946 39253.31752 0 34000.25905 1430454.857 619330.3096 144296.4267 0 502734.1386 671767.8568 217057.1834 967927.9432 537117.4955 504117.6601 1368112.105 0 0 357937.77 341248.4937 813538.8665 86796.82137 0 143134.5531 0 38745.16887 21174.226 93114.61133 149527.8676 191792.5909 215682.9655 2021808.535 69617.4567 0 1122162.414 750954.2174 0 0 527963.7052 245693.0151 1534852.177 1643334.935 1185032.469 713054.1811 1530725.364 1447639.239 313819.0716 264661.982 303850.2698 0 968255.9514 0 254617.6274 198388.8521 0 0 0 321445.7369 0 0 231440.559 0 0 0 818373.1041 367912.6473 286229.8037 373886.5953 2136549.162 594308.2497 313052.5719 396759.647 1814134.991 0 594970.5865 642952.0248 723097.5635 499717.2674 976808.9717 228139.1521 775769.3857 297054.8241 1535842.121 239952.0531 547365.5234 0 376216.7878 392647.5753 1225010.72 1626684.352 687232.3485 482161.8913 1521647.821 1514759.959 103926.0747 162928.7331 0 0 0 216308.8777 232596.7817 0 0 0 271726.5402 715774.7342 0 194376.0213 0 0 167866.9484 0 0 161901.7362 120922.5987 0 0 0 0 659171.1218 0 0 0 0 0 623163.779 1173440.483 1118607.323 0 0 1757756.839 318622.2468 359338.084 1416537.003 1604416.709 482925.1171 1806482.624 C01865;C01926;C17521 Zopolrestat;Indomethacin;Indometacin;Mallotinic acid M+H-H2O;M+2Na-H;M+2H Multiple NA;InChIKey=CGIGDMFJXJATDK-UHFFFAOYSA-N;NA 402.0503 70 4;4;4 402.0925_70 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 944606.2938 0 0 0 0 0 0 264093.6307 274369.8264 80626.33164 84269.3394 81471.77958 2061236.888 0 0 83162.03834 0 123120.6559 134610.7627 78365.22032 1876427.831 0 546308.4418 234885.4327 97541.87386 460108.0058 392117.087 216489.8787 77173.82044 551122.4618 332734.404 245454.2752 79693.38696 302546.3273 80547.5421 638915.2537 400233.6845 546062.0917 0 307963.905 0 200633.8542 295587.7875 77846.18622 176675.4609 569850.8007 665517.6627 0 0 0 0 2779399.183 0 177408.8809 317345.6031 0 56710.38176 2388478.197 84371.00893 164772.5835 61060.3325 58938.73351 0 0 63086.54176 126492.0003 254405.2816 71922.50069 92715.96495 568357.5266 0 0 0 408226.89 435742.7879 243152.4342 0 65055.03876 364762.3687 57203.32833 107275.7557 0 0 203566.5967 60019.11929 2021628.614 53298.77881 1115332.659 112676.04 419728.0796 76968.28805 270033.7962 183821.0737 224336.1388 388809.699 0 0 0 84543.78605 0 0 896519.5406 1045164.206 118535.8896 149569.4082 100397.9482 166368.9559 576306.545 256124.8817 0 93316.84022 0 0 87609.13295 89297.59774 0 0 0 0 571016.022 271389.9186 391199.3571 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C03686;C04905;C11705;C12402;C15599;C19979 O-Methylsterigmatocystin;8-O-Methylsterigmatocystin;1-(4-Amino-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium bromide;Pyrithiamine bromide;Pyrithiamine;SC-58125;Rabelomycin;6-(2-Amino-2-carboxyethyl)-78-dioxo-123478-hexahydroquinoline-24-dicarboxylate;6-(2-Amino-2-carboxyethyl)-78-dioxo-123478-hexahydroquinoline-24-dicarboxylic acid;Ustalic acid M+ACN+Na;M+ACN+Na;M+NH4;M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple InChIKey=JKUJKKGMOZDDJV-UHFFFAOYNA-N;NA;NA;NA;NA;NA 402.0925 70 4;4;4;4;4;4 402.2325_33.3 0 0 1768110.241 2246937.206 1947192.825 2234433.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 944143.4568 2122979.288 2104668.456 0 0 0 0 0 1887669.519 0 0 0 0 0 0 0 0 0 0 0 0 2001485.917 1953168.851 480536.0784 414274.4169 0 998208.1804 1368551.492 1695227.684 840095.3722 755896.903 0 0 428047.1136 0 0 0 0 0 0 0 0 0 940376.2398 0 0 0 0 0 722613.4671 780823.2074 0 0 0 0 0 0 3989077.67 0 0 0 0 3658418.25 0 0 0 0 0 0 1629846.343 1335340.287 1602529.191 1651291.739 1183510.637 1041779.498 2248455.06 1533638.814 658759.3338 615029.845 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 749799.7117 671067.3912 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1709840.76 1854150.095 2614556.77 2707551.559 579661.33 553716.0879 1172475.686 1841266.088 763235.6471 701183.8703 0 0 0 0 0 0 0 0 3389633.425 2124693.583 0 0 3512383.757 0 0 0 0 846797.7849 820926.3374 0 0 905355.819 0 3085513.143 0 1499095.659 0 0 0 0 0 0 0 0 0 1289168.494 1383839.071 1285231.554 1028883.26 690534.1356 0 C11328;C11560 Leucyl-leucyl-norleucine;1-Carbazol-9-yl-3-(35-dimethylpyrazol-1-yl)-propan-2-ol M+2Na-H;M+2ACN+H Multiple NA;NA 402.2325 33.3 4;4 402.2693_31.9 0 0 0 0 0 0 2487637.707 4275745.436 3447141.357 6935189.481 14079055.31 7285279.14 5521806.763 3113741.599 2560570.815 2768856.662 2407345.078 1944150.611 4008324.591 2702382.119 3888492.804 6021341.068 0 12075792.01 0 0 6183924.236 8502388.862 2899667.595 0 7685304.086 7118157.082 0 3069848.734 23753142.25 0 5484714.535 15456705.76 3003142.398 6048219.856 7490560.838 22366567.58 2808273.474 4754367.636 0 0 0 0 0 0 0 0 0 0 3410393.531 2285335.889 0 4487626.54 3689657.519 11833157.41 5457868.273 4292262.398 5120348.968 2314523.279 13154959.34 5518892.395 4092643.778 6436317.856 10821270.09 3272809.952 7310495.171 5901779.217 0 0 5212637.277 4130408.758 5262313.198 3823270.956 4899109.113 2824315.297 11446312.83 17841709.92 4954774.176 14013383.03 3725759.823 29172280.29 11229982.31 19930041.75 2906030.237 9387017.457 3251284.7 7268477.26 0 0 413268.5349 471300.4078 0 0 722355.3384 0 0 0 4452149.149 4451889.587 36685916.59 3782485.358 7262409.94 13639088.36 14163384.28 6847623.648 6010748.439 3471501.904 4158465.467 9216647.468 10251824.55 6802910.589 6264858.244 11210821.55 8535637.328 5045397.529 0 0 7201982.921 5651025.979 4142677.162 2409585.162 4895136.139 4278796.182 6016222.499 4273069.996 6159614.082 4722913.54 7452849.018 8472505.117 3829577.136 4545151.588 2796493.672 4565881.901 4904029.748 6407855.153 0 0 1728072.87 706674.5103 0 0 0 0 0 0 6310714.334 3903770.594 1467589.71 25307715.95 5661081.483 3372623.432 0 0 8634765.623 3703588.529 9322180.22 7276641.021 0 0 5034945.06 8000176.195 9411535.923 0 0 9012862.304 4250829.793 6290748.328 6444323.482 6644283.673 11599360.04 12292112.06 7774187.809 9891729.396 9048847.491 3429105.745 4370007.783 6335829.244 9590088.593 3727214.792 20537703.53 0 0 0 0 0 0 - - - - - 402.2693 31.9 4 402.3572_14.9 8057101.822 9412020.368 0 0 1714358.441 1585539.376 14871290.8 0 0 0 0 0 0 6379601.806 5879283.847 10304565.13 0 0 0 0 0 0 0 0 1829310.198 1119567.257 0 0 0 0 0 0 0 0 0 0 106913.3619 177735.404 0 1938267.336 0 0 0 0 2215188.778 2258453.491 0 0 12706479.02 1313130.936 613503.5782 376496.5069 511515.2349 568854.8064 410210.9758 1488401.857 401856.5735 376548.0387 382768.29 1133588.585 1508722.301 1217151.012 1891008.074 1500732.302 427161.7955 392248.4772 1887467.29 1867156.415 8704183.979 376347.617 3263001.753 1512272.103 485695.7996 412684.5002 406772.8873 377025.6277 404366.3542 1273103.827 431297.7713 633358.5806 390776.8774 4710726.505 384356.0203 436369.7846 397536.7398 7282367.003 416605.8829 37427691.59 444616.8904 421651.9463 426773.835 16476939.57 505966.3688 578249.4141 1002932.756 893988.5461 430774.7239 1195645.44 0 0 2874951.528 2940657.941 0 0 0 0 534891.2641 0 21052641.89 7675583.917 0 0 0 9905195.954 9801257.82 4815500.228 0 12311303.88 0 0 3116271.091 2600576.928 0 0 0 0 0 0 1203872.949 0 0 0 0 0 0 1060593.558 0 0 0 0 2948444.345 2031749.323 0 0 2220976.994 0 0 55024.85584 333067.0983 1293393.837 123589.9772 0 252510.5253 41620.83395 2101271.813 129989.3548 222034.1856 72190.81082 84630.62383 23172008.72 121516.4641 63410.43624 98902.68679 1160295.472 64561.91928 9141468.691 8257768.299 439583.0764 513112.6502 0 0 0 0 1053837.701 0 13721048.37 0 4972178.872 0 0 0 0 0 2506850.293 2250549.569 1001311.937 957894.6995 0 0 7476308.634 13124785.98 C16893 Stellettamide A M+H Unique NA 402.3572 14.9 3 402.6875_58.3 3312640.135 9868733.412 4471259.844 6889416.824 1975773.048 3060732.349 2727495.326 3057842.373 1990931.606 3125804.087 3037582.133 2290795.701 2631266.788 1479729.678 2746796.478 2345659.652 3066049.066 3118355.819 2448676.982 2134217.619 2157559.653 1929425.352 3485846.915 2872297.637 2063874.494 2282651.473 2031063.475 2078375.786 2047699.083 1741921.535 2031989.395 2206550.23 1910393.684 1951826.264 2370747.391 1257745.007 1879966.702 2584005.886 2518126.801 3255201.297 2362346.116 2486665.691 1918768.425 2098082.685 2088989.872 2024479.491 10846779.89 10661739.02 11576625.57 11203648.2 9191097.971 9865438.638 3374063.563 3280100.484 2729216.962 3498118.166 2722702.163 3996650.235 3268373.267 1072300.198 3683036.449 2620070.389 2932289.969 2601423.617 2021873.659 2938253.84 2794200.259 2472175.538 2299116.233 2655146.628 3186281.519 2270137.685 2570861.868 3073936.426 1556900.098 1750562.426 3247301.666 1637253.825 2016643.537 2341237.202 1896125.092 2107692.209 605024.0982 2070544.427 1650079.194 1180105.271 2054157.37 2021195.497 2096920.266 1261469.447 1666066.436 2040667.839 1972072.21 1992412.121 7683524.202 9846331.111 11502657.01 6716978.279 8257144.315 8591183.715 3207241.381 3172687.678 2085134.035 2092604.28 1832431.163 2396629.082 2478824.21 2498560.638 2931611.509 10901798.67 3825958.956 3111330.43 2069799.843 1903142.634 2609083.399 2640991.73 2645993.783 2572310.859 2320973.75 2261385.72 2812546.309 3105558.855 1430582.496 2359006.069 3066337.955 2227209.462 2708671.279 2566617.309 3650999.56 2287289.05 1757988.795 2152900.712 2172677.778 1352866.979 1864965.644 2651232.838 1744459.582 1631102.562 2115272.823 2134907.493 2283285.716 2012470.312 8632575.661 8021920.997 7847284.105 7479399.312 9224704.498 9280171.254 2728053.764 2746051.228 1224103.605 2027543.594 3703080.947 3025725.392 1639167.13 2074697.523 2078298.891 4284372.346 3267924.383 2197558.279 1417343.847 3818368.08 1940469.532 2664223.087 0 1539917.156 2389188.888 2930981.952 2773491.093 2083170.616 2193886.153 2316527.831 2833303.015 1643864.806 1467246.541 2852806.456 1518679.104 2240622.511 6133811.544 1627428.823 1319278.584 2142867.853 1866949.991 1774196.263 1703606.152 2114656.437 1646864.996 10608699.26 11034627.72 8181974.548 1898594.974 - - - - - 402.6875 58.3 4 402.735_56.5 0 3238553.83 0 1917435.11 0 0 0 0 0 0 0 0 0 0 834789.1974 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1461164.277 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3304596.534 3548196.074 4499916.99 4237273.69 2628019.944 2267889.422 0 0 0 0 0 0 0 0 0 1109055.743 0 0 0 0 0 0 0 0 0 0 604944.996 0 0 0 0 0 0 0 0 0 0 0 0 1477188.353 0 0 0 0 0 0 0 0 2206920.553 3531640.003 3744132.325 2866830.497 2574598.461 2612443.767 0 0 0 2038752.321 0 4530630.987 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1013771.013 0 0 0 0 0 0 0 0 0 809876.0502 0 0 1330713.495 0 0 0 1130863.401 0 0 0 1070834.318 2235650.549 2570754.861 3072168.93 3334302.232 2112589.069 2163329.697 0 784901.6621 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 821310.8662 0 0 0 0 0 0 0 845225.8036 0 0 0 0 0 0 0 0 938171.1487 647344.4577 2731396.327 2468637.198 3393877.716 0 - - - - - 402.735 56.5 4 402.7731_119.8 0 3712112.369 4332607.388 4146276.369 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8396911.991 8655180.76 11060324 2993748.216 6059912.443 6223790.158 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8985699.652 8704586.987 5304607.184 4579222.861 7616932.874 8776145.094 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9365916.206 7570202.544 7109195.222 7279871.554 7448742.382 8733351.599 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8637257.007 7733004.614 9121005.625 6438901.907 C18146 Oxychlordane M+H-H2O Unique InChIKey=VWGNQYSIWFHEQU-UHFFFAOYSA-N 402.7731 119.8 4 402.8242_65.3 21288483.89 10146249.41 8648583.686 9472791.576 36187200.66 36368254.52 40988019.57 37735988.39 40660341.43 39661122.71 40791501.96 41908804.55 33852287.09 42188472.43 42890418.12 41832977.28 39220349.82 42769547.65 45949299.25 38003111.78 40021144.75 46231726.5 33906250.8 41335404.05 35618618.95 37167904.67 43656444.72 37009353.89 43432782.86 45482443.3 44644617.37 41189783.04 38156595.57 44841750.42 45129974.41 41175723.37 43302447.35 44788901.43 43986340.25 42288985.97 48798453.44 41936548.11 43912172.21 47733097.58 34877994.42 36146894.56 8539513.718 11325360.43 6838121.675 7000631.209 10865917.39 11059631.14 30315754.51 31112945.21 43963865.86 41791045 36049456.93 40339654.25 45045152.81 43943371.29 44607549.41 44218230.98 46720192.86 41772484.65 42493875.38 46060623.41 42068585.33 38958322.01 46912277.07 42805898.09 45972882.48 40088153.69 32016672.86 31908513.21 39136122.52 43582918.76 45911721.35 41398868.52 41698935.3 43928606.47 42241186.02 43512387.94 44554230.97 41623943.59 46409462.78 35096597.31 44235744.14 45217920.49 48334383.29 40216363.58 39602345.4 41013222.9 32389683.2 32773849.02 11587745.61 12031048.82 6635298.198 5059113.896 12949486.59 12095466.53 35122381.83 32580405.6 41995200.17 42592057.17 43462195.96 47938188.33 46802594.09 46585136.06 49644282.91 31511885.84 42840366.96 43339670.98 45912028.78 44227180.68 41095086.15 38940792.31 44219801.05 46787956.27 42083880.21 44258298.74 31119120.89 33203587.17 43477462.64 42041634.24 39177080.41 38641359.47 42943880.42 39061242.73 42402815.44 37640669.63 44004779.09 39366668.82 40878575.02 44250594.85 37192100.93 43229339.82 38797028.44 43551264.08 41019673.43 43771139.56 33230852.43 31906956.82 11977926.49 12628243.96 5100301.547 7170625.597 13609090.73 18448642.02 31463223.63 35768659.14 46253331.46 45371441.49 40254557.84 43003520.94 40003869.03 42088427.8 42209905.26 42701725.02 40561522.54 40515477.32 43036778.42 44654900.15 42702437.43 42903593.25 46168522.18 41140956.74 41776820.31 32818153.01 33563473.05 39510595.7 43661804.04 44231115.5 39441964.86 41934910.23 42149301.62 41346347.79 45464464.04 45728508.27 28113772.07 40451952.54 42686412.12 39862932.44 46800666.34 39884260.04 42833938.11 36669930.45 35537422.1 13693642.8 13700806.9 6045213.366 23823705.17 - - - - - 402.8242 65.3 4 402.9146_56.5 13206744.85 9171825.972 8568601.057 9158146.525 18435177.34 18429126.16 14420943.11 13559397.7 15276614.46 16465496.26 13975794.47 11754885.37 14566313.64 16007949.27 15329629.57 17107916.48 18126176.8 17283568.56 16190113.23 15502152.09 14957558.67 20484613.5 15462539.08 16790839.42 17939676.77 20714687.63 12962768.82 15746590.11 15793029.89 18795836.27 16810056.78 16306403.81 15476285.86 17637856.24 15882513.43 16409887.12 14381791.83 16911825.5 16191704.04 18983469.53 17093059.53 17923512.32 18570932.85 16788401.28 20425908.2 21303709.99 10901337.51 12301134.09 9106843.161 10706178.03 21658116.29 24201630.44 19793559.69 19718355.03 16278316.18 15125077.01 14501554.47 14837130.26 16527944.62 12257249.6 15567736.8 16046294.66 20039375.21 12967329.4 15411685.48 15752601.65 13021215.48 16142681.89 13609590.69 13582187.66 16930532.58 17274689.84 17141871.11 17074597.52 14289094.97 15410162.86 17225245.91 13203656.16 12656150.07 15562389.48 13484816.07 15880325.72 13667220.48 16584556.8 15568462.15 12149928.35 13386895.33 13569116.29 15175958.34 14742325.2 15461905.24 14199119.21 18212594.42 11953459.75 23387995.16 22214545.07 9634647.159 7214236.137 15781120 16425760.46 19214112.23 18403874.71 12101121.55 15583415.22 16455229.62 17526030.38 14181605.32 17185055.21 12787198.76 10786689.97 22950664.18 12989457.15 18665895.64 11822192.59 14917207.54 15071774.35 13692603.42 17145100.54 13916620.22 16540212.46 18306674.53 18433994.64 13446147.72 17979985.23 17863659.44 14188405.79 16403422.7 19201229.04 15695029.03 14763120.27 15071491.33 16856272.97 14725984.28 12169126.72 15342489.06 15387281.68 10708436.62 14202792.37 14541839.63 19341713.59 17876032.04 16764245.68 18938553.79 18967551.84 8411139.313 9490677.961 13550762.25 12295548.44 17252419.8 18497224.3 15490156.48 14086256.21 14746240.93 13494573.7 15901975.91 16341270.12 19923257.28 18642286.79 15861541.02 12833270.75 15381698.79 19550607.19 15049421.75 15281209.99 14018031.41 15971273.88 15078483.16 17688127.6 16827184.52 14484700.1 19580707.89 14774891.95 16311676.92 13668819.44 17354743.49 18092031.72 22000121.16 16541658.68 21818157.29 16115848.1 19310687.91 14168238.1 19635871.35 13073799.68 12219158.71 12086617.99 14799350.11 13326082.71 11996836.22 10821528.94 11388777.57 C05705;C14842;C14844 Selenocysteine seleninic acid;Selenocysteine seleninate;3-Seleninoalanine;Bromobenzene-23-dihydrodiol;3-Bromo-35-cyclohexadiene-12-diol;Bromobenzene-34-dihydrodiol;4-Bromo-35-cyclohexadiene-12-diol 2M+H;2M+Na;2M+Na Multiple NA;NA;NA 402.9146 56.5 4;4;4 402.9275_70.6 0 0 0 0 3813239.712 3540010.44 0 0 0 0 954950.5633 0 0 1009571.081 0 0 0 0 0 0 0 0 668055.9792 0 3176404.222 2549102.604 0 0 569224.6854 0 0 760781.5157 0 0 0 0 0 0 0 0 0 1704454.883 0 1423718.012 0 3544810.57 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1054228.593 0 0 1097453.475 0 0 6407501.574 0 0 0 0 0 0 0 0 409232.8342 0 0 0 0 0 0 0 0 0 2427836.868 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2332454.383 2200994.538 0 0 0 0 0 0 0 0 0 0 0 0 0 1402505.796 0 0 0 630549.7419 1886325.032 0 0 0 0 0 0 0 0 1598669.555 0 1115694.535 0 0 0 2120472.617 0 0 0 0 0 0 0 1191487.152 1343407.512 6045060.029 1205765.173 0 0 0 0 - - - - - 402.9275 70.6 4 402.9968_192 0 0 0 0 630299.8601 1007755.175 0 0 0 0 0 0 0 403105.2565 0 0 0 0 0 0 0 574560.4373 0 0 615669.8805 889367.9052 0 0 230006.4764 0 0 0 0 0 0 0 0 0 0 118699.5983 0 0 320928.8312 264318.9554 556718.9814 454491.7066 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 471178.1635 204030.4905 1135420.634 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 432154.1728 0 36032.38791 0 0 0 0 233549.9931 486773.5654 398919.6864 749288.2932 616331.4903 0 0 0 0 0 0 0 0 178706.7329 0 0 0 0 632292.4592 0 0 0 0 580211.984 452286.9483 409979.9731 0 0 185402.2731 0 0 0 287909.0051 0 0 0 156454.337 0 933788.2159 403840.8478 151003.7695 1071034.637 788409.6968 459718.556 315702.3473 206496.5394 459850.4781 0 385698.3645 196334.5656 0 0 0 0 - - - - - 402.9968 192 4 403.0067_88.1 0 0 0 0 0 0 0 364741.8306 266101.5415 1687274.872 1433321.381 1507639.535 633568.9505 857156.3147 657601.9677 831600.8254 1144997.673 0 376072.6714 0 222126.1277 1203846.131 305378.2814 470872.2849 0 0 71331.22986 482121.5646 886486.1199 189843.7556 504008.2704 182761.9801 769504.2516 330436.5117 0 1111482.239 1056390.849 290377.7801 0 75027.7851 292509.7673 1389819.255 1678437.05 547404.5719 0 0 0 0 0 0 15401.14872 0 0 0 479422.093 457441.5892 371981.4084 516877.62 449949.4255 633230.4787 0 460766.7364 0 631227.0358 0 146436.7322 0 707924.3121 0 622943.6876 244167.096 708181.635 0 0 619623.5532 476051.2738 734342.8012 278754.1962 441754.9151 786426.1908 448152.3422 312920.2225 528955.6461 589667.7091 513209.3755 0 730312.5223 961321.1337 312739.2053 1120702.065 482185.2513 666774.9197 0 0 0 0 0 0 0 0 0 0 86104.82604 368117.9328 406972.0804 95385.79056 517812.6902 666692.0606 405312.415 0 580038.2653 0 1387115.255 967228.2532 529944.6196 0 1101878.16 321169.626 826934.2003 1688631.196 0 0 212659.9312 275885.4788 107570.367 888695.5827 155856.0367 927310.2505 2281161.28 448752.6322 2124988.37 1055681.036 614968.2832 0 624534.6332 311437.6305 658676.2298 482021.0586 103886.3592 50613.34677 0 0 0 0 0 0 0 0 0 0 606130.011 286435.0256 323505.7244 341814.3078 394428.1248 838031.7214 0 492277.5869 465748.4405 404045.782 636178.1917 490373.6311 2468025.377 474586.8241 0 618627.1109 573148.0514 0 0 576247.5824 995699.6447 400913.6859 387154.4171 674298.472 683262.0846 1017397.826 677852.2668 432341.6721 514880.5449 689940.2915 0 456707.0744 587786.0268 423951.9722 633229.0452 0 0 0 0 0 611939.3905 C03789;C11123;C16618;C18615;C19533 N6-O-Disulfo-D-glucosamine;N26-Disulfo-D-glucosamine;Pyrazolate;4-(24-Dichlorobenzoyl)-13-dimethyl-5-pyrazolyl p-toluenesulfonate;6-Thioxanthine 5-monophosphate;Triflumuron;Trifluron;2255-Tetrachlorobenzidine M+ACN+Na;M+H-2H2O;M+Na;M+2Na-H;M+2ACN+H Multiple NA;NA;InChIKey=WMRIOGFRJLQENF-SBTUYZBDNA-N;NA;NA 403.0067 88.1 4;4;4;4;4 403.0338_82.4 1671424.73 0 1168781.781 63721.60624 397036.9601 278236.3852 79596.1783 386770.421 1325889.06 1067073.503 2222191.488 1205658.1 2334136.777 1242425.514 770590.3095 1602184.31 642731.9798 113076.1433 452726.101 922474.5134 919961.3149 1647370.411 933614.4546 553316.3491 614917.4799 268916.9348 1665841.35 869960.3952 2033037.339 746649.5 1302595.446 1036419.904 1197562.063 1882992.86 1133357.251 740070.1322 1830167.742 1878208.383 703117.2829 1128654.045 761886.9002 1495360.236 1189256.886 1330778.108 530623.8761 251600.0572 104720.3069 132586.8208 118119.6074 340728.9071 886330.2679 533467.4271 0 0 587577.3484 305128.447 566659.7728 424795.0704 572718.5783 2437098.364 509831.6855 690984.2808 3754572.344 937517.4556 1080876 442686.0878 936791.6315 1266044.568 812272.7488 1231628.846 825915.9651 627871.7235 0 0 646665.8727 1262239.089 603181.38 489188.6051 1170773.408 826367.2939 1079041.765 753476.7349 1881442.847 1290939.242 1365392.86 1190790.696 2037764.769 960309.563 771853.6893 2081425.148 427578.8972 444026.3259 0 297710.9141 639640.8821 288932.2833 258045.6496 122934.9434 201052.5675 559913.5784 0 0 1245732.541 718843.0435 1428342.456 445913.0522 1947461.212 382296.7124 788161.8922 762104.8005 1299580.221 717430.4542 959056.2125 924269.3252 640642.1102 442446.7265 472121.7665 575977.2419 1060623.686 1071238.267 0 0 836832.4101 963552.2388 2609730.354 1053739.688 749203.5509 1127251.317 3750518.389 2393153.98 1282427.54 1176100.117 1639514.067 522754.7139 2128733.849 732106.8543 517200.6619 753786.2187 825881.5936 810145.8347 296073.2779 177639.7071 214890.3782 230339.8869 183638.6298 0 394525.6824 189090.0011 0 0 495555.385 210068.191 319461.1306 159813.3062 645042.7073 698056.491 923725.0788 1773102.833 621917.1109 2194472.204 1395355.22 2383661.017 888528.5206 799132.5791 476782.4104 1700593.638 548930.0411 0 0 987973.5006 987981.2892 982861.0566 233641.0267 973628.9569 2141703.156 1460183.114 843469.1583 689599.7907 1963421.167 695711.6 1355324.877 939784.1553 931694.7313 1199875.633 2021494.433 146531.8213 149294.8741 148600.6493 163309.5269 0 2716933.587 C00363 dTDP;Deoxythymidine 5-diphosphate M+H Unique InChIKey=UJLXYODCHAELLY-XLPZGREQSA-N 403.0338 82.4 3 403.0818_72.2 0 0 0 0 619924.3616 397730.6605 0 0 2312018.848 0 0 598687.7147 2412044.919 0 232710.6655 0 0 0 0 0 0 0 0 308524.4297 330598.0953 427169.4256 1992523.297 0 1012393.138 409454.0817 235874.6962 142318.1312 129481.292 0 0 635722.5498 801485.3782 0 0 580261.9865 0 293702.3751 0 0 458022.8022 511062.6673 0 0 0 0 0 0 209882.6947 325892.1055 0 0 0 0 0 2115081.436 0 0 0 0 0 0 0 260714.8652 1521763.67 1179273.608 0 694788.1536 250574.9096 283401.1771 709522.2852 421567.8365 0 0 115772.3415 518275.8242 0 0 0 676025.4314 0 1619030.649 0 255734.1637 0 288232.7467 0 534963.1273 428424.861 452676.0435 0 0 0 0 0 0 319169.7752 273699.143 404004.9739 418663.3134 0 0 0 0 0 3491818.216 0 0 355939.3524 0 0 0 322537.7426 0 0 0 250176.786 282978.4249 0 0 1718413.216 0 0 303731.6036 0 564969.9439 303415.0146 365442.3382 1009768.297 0 1054106.347 0 262075.9921 0 0 0 392330.7718 551552.6708 0 0 0 0 0 0 318451.8243 337854.8217 0 0 0 221960.9601 487138.604 258950.512 0 0 0 2269725.512 583325.7866 0 0 0 0 711406.233 0 234275.543 237852.3772 242157.0434 0 0 0 293076.8398 0 915633.8025 0 148476.9074 0 264253.4375 0 310676.1524 225122.6372 1199940.461 466539.4942 631320.8695 419946.3244 0 0 0 0 C08418;C08560;C10559;C11190;C12373;C16071 Glucoputranjivin;1-Methylethyl glucosinolate;Musca-aurin-II;Muscaaurin II;Diphyllin;Rhodamine 123;Tetracenomycin F1 methylester;Riboflavin cyclic-45-phosphate M+ACN+H;M+H-H2O;M+Na;M+Na;M+Na;M+H-2H2O Multiple NA;NA;NA;NA;NA;InChIKey=CVZKYDYRJQYYDJ-SCRDCRAPSA-N 403.0818 72.2 4;4;4;4;4;4 403.1172_76.6 0 0 0 0 388709.0613 425369.7105 0 571485.9476 0 0 0 829464.9927 0 1521393.832 0 0 406497.2034 0 0 0 0 0 0 766660.7967 683330.2573 598147.7515 0 0 126149.9385 494954.9716 460998.1262 0 0 0 0 0 1076819.768 690873.2674 0 695063.3529 1010863.224 696594.5808 0 0 512452.4923 713893.0541 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2081023.191 0 929273.1905 0 521332.56 441840.2009 1138059.536 0 0 0 1025232.423 458062.8966 0 0 0 4207439.6 947847.0533 0 0 0 845580.6866 0 0 0 0 0 4183325.177 0 0 360314.8368 592600.2638 0 0 0 0 0 0 0 0 0 0 1150810.321 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2356683.47 0 0 0 0 0 1491936.933 2620517.806 1537691.315 0 737858.9854 0 1079709.221 0 1785374.707 0 0 0 0 0 217067.4936 286194.685 0 0 0 0 0 0 0 0 1562982.513 0 0 96502.93319 414003.5551 191184.7198 0 0 0 0 0 0 0 0 0 309232.4987 0 0 0 179918.8087 0 1626892.58 0 747199.4959 1625351.46 642858.3743 0 0 0 2224812.371 2242804.036 1146072.099 0 0 835853.1078 322030.7271 294312.7095 0 0 0 0 C07502;C11052;C14105;C15102;C17916;C20288 Topiramate;7-Ethoxycoumarin;12-Dihydroxy-7-hydroxymethylnaphthalene;1234-Tetrahydro-4-oxo-1-naphthoic acid;Coixinden A;N-Sulfonyloxy-PhIP M+ACN+Na;2M+Na;2M+Na;2M+Na;2M+Na;M+2ACN+H Multiple InChIKey=KJADKKWYZYXHBB-XBWDGYHZSA-N;NA;NA;NA;InChIKey=XYQHDIQOTJVFDF-UHFFFAOYSA-N;NA 403.1172 76.6 4;4;4;4;4;4 403.2319_18.9 10829270.04 385915.5647 1429302.029 0 2677805.587 2773127.654 937358.3524 0 511710.0378 0 0 1196212.301 0 0 561410.8321 0 0 0 691039.6449 1246938.35 0 0 412223.4148 355837.623 2350680.882 2329385.687 328409.3275 0 589589.0832 0 0 0 312922.8045 416021.9692 676746.0827 0 0 311413.7994 1092226.299 532549.8262 0 0 0 0 1598419.249 1407415.137 0 525823.2564 339355.0173 21880.39129 107870.2313 104489.3715 3642826.228 4252432.241 59428.77754 0 0 0 0 0 548107.1803 0 0 0 0 1982233.652 2564722.422 0 0 1046407.415 1083156.035 317789.1907 6137468.311 6036864.704 753805.1149 0 2429842.744 648259.9613 1061402.752 58496.49399 0 0 916688.8149 74997.24706 0 17030.51903 0 1456612.181 1285578.103 3542.37368 232740.9571 0 2678604.41 2188918.031 0 79084.64455 34627.37121 0 0 0 2347689.642 3472106.423 0 997215.3023 0 0 0 0 0 0 0 0 0 0 0 0 0 1873367.204 0 0 5487784.465 5817367.733 0 0 0 0 0 0 0 0 1325086.903 0 2261837.693 0 0 0 0 0 0 3187591.674 1892288.393 1694441.675 0 1141567.106 0 0 0 0 1497765.987 1387153.219 0 0 0 0 0 0 0 0 0 1264246.914 1358306.076 1658922.978 0 0 0 3958719.013 0 1427861.782 1607041.689 2710131.52 0 0 559485.1719 0 577054.031 0 3481873.871 1227617.746 0 0 0 0 1462040.387 0 0 1076385.368 1289807.53 0 0 0 0 C02691;C07406;C10156;C14880;C15106;C16661 Heteropyrithiamine;1-(4-Amino-2-methylpyrimidin-5-yl)methylpyridinium;Propoxyphene;Lobelanidine;16alpha17-Dihydroxypregn-4-ene-320-dione cyclic acetal with 2-furyl methyl ketone;3-Oxopregn-4-ene-20beta-carboxaldehyde dioxime;L-alpha-Acetyl-N-normethadol;nor-LAAM 2M+H;M+ACN+Na;M+ACN+Na;M+H-2H2O;M+2Na-H;M+ACN+Na Multiple NA;InChIKey=XLMALTXPSGQGBX-ZZWBGTBQSA-N;NA;NA;NA;NA 403.2319 18.9 4;4;4;4;4;4 403.2736_30.9 0 409533.1882 0 5574637.576 0 0 669765.2094 0 0 0 1732375.52 0 0 714499.111 0 0 0 0 0 0 0 0 0 1771857.44 0 0 0 1333089.841 0 0 0 0 0 0 1337049.504 0 0 1478664.968 0 0 0 2017718.964 646406.635 0 0 0 2606111.605 424940.0758 0 0 0 0 0 0 0 0 0 2462445.51 0 3283327.97 793181.8145 0 1925328.1 0 3795355.943 0 0 2053479.702 2398150.897 0 563330.6118 1410452.129 0 0 0 0 2075593.443 0 0 0 3403548.527 6558941.26 0 3237717.905 0 13103732.93 2701015.34 6502655.001 0 1834867.253 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11733905.93 0 0 4765752.417 5718327.746 0 0 0 0 2201529.473 0 0 1018985.194 0 1444620.23 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2859809.037 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1490223.882 0 0 4262989.611 1511679.286 0 0 0 0 0 2137769.194 0 1985371.822 0 3589270.025 2862399.558 0 0 0 868391.4883 0 0 970225.3138 0 2643242.164 0 731633.1684 2092762.038 0 0 0 0 1932167.235 1085737.263 4063601.697 0 0 0 0 3514459.105 0 C16956;C18866 Evocarpine;Iprovalicarb M+ACN+Na;M+2ACN+H Multiple NA;NA 403.2736 30.9 4;4 403.2737_121 0 1805616.674 1872767.317 2066662.108 0 0 0 0 0 0 280166.9945 0 0 0 0 0 0 0 0 0 0 0 0 648801.7231 0 0 0 0 0 0 0 0 0 0 282925.1593 0 0 473567.2368 0 0 0 0 0 0 0 0 4916414.419 4955742.556 6217080.795 2274480.364 4252708.432 4331941.3 0 0 0 0 0 0 0 0 0 0 0 0 546859.9086 0 0 0 0 0 0 465318.182 0 0 0 0 0 0 0 0 570076.4466 0 0 462476.0476 0 0 595785.9146 607287.4823 0 463691.5647 0 0 0 0 6211860.064 6009425.082 3628540.526 2422198.288 4135585.701 4307854.05 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5297310.147 4201492.994 3740770.565 4033173.05 4093111.365 4836304.702 0 0 0 0 0 47428.59705 0 0 0 0 0 0 0 355213.2706 0 0 0 0 0 0 0 0 0 0 0 0 59981.84639 0 0 0 0 0 0 0 205493.2566 0 0 0 0 4779977.705 4341846.965 4972506.96 3747934.143 C16956;C18866 Evocarpine;Iprovalicarb M+ACN+Na;M+2ACN+H Multiple NA;NA 403.2737 121 4;4 403.341_26.5 2322509.594 13078548.83 0 0 1888301.825 1832918.988 4758598.926 3625981.34 2848545.814 2436073.879 2320467.662 2383793.307 3752071.634 3991601.452 3141211.881 3794845.385 2810742 3378317.954 5616817.252 3403240.868 2381621.982 2352290.707 3197695.289 2563146.929 1575526.755 1790635.602 3232817.73 4487021.144 2852883.834 0 3206188.671 5970692.927 3786717.605 3525535.902 2794736.254 0 2555226.411 1941066.972 3288805.273 4782759.951 3431905.779 3269467.132 2829290.752 2314039.369 1779854.527 1817098.504 0 0 0 2475634.729 0 0 2058111.873 2306659.391 2385736.674 4247307.297 2767075.733 3006154.544 2823045.373 3198201.902 3051746.11 2670474.262 2559132.713 3631339.029 3385854.995 3092161.073 3580992.722 3620988.736 2968007.734 3399995.102 3708665.238 3191577.795 2307876.809 2314287.633 3158598.402 4186168.447 3057590.344 4213783.718 3561408.064 3066012.798 3934818.448 3780651.072 3014987.658 2773743.528 3405959.868 3706071.335 3513080.332 2838702.436 2940980.785 3159092.18 3575396.946 3084670.166 2361403.1 2233204.769 0 0 2814381.183 2755850.063 0 0 0 0 3297929.625 2448967.896 7186926.808 6026486.009 3113650.906 3984281.018 1904728.768 3350687.362 0 3153526.968 2950720.439 2689286.622 3556522.756 4275750.833 3855289.588 2752030.619 1703126.288 6040030.435 691819.623 266794.0875 3668755.714 5377356.672 4589425.831 4809101.79 3544573.732 3382794.835 3446643.917 5311404.628 4778843.875 5064878.227 3488216.594 3796417.142 4214176.399 4290566.783 3190499.368 4222906.129 4540530.647 3306539.4 0 0 0 0 3614396.577 0 0 0 1495962.467 1235306.356 5133826.863 5498795.042 4952671.553 3880017.681 4719243.783 5184971.711 0 0 3844644.886 4796564.942 3361862.313 2666700.206 2862821.37 2232605.709 2014980.531 5095046.803 4024499.282 1541831.896 1225397.576 2865735.447 3289318.042 1638783.189 3826261.843 4578533.61 3322309.645 5479482.884 3210580.688 243614.9049 5340367.552 4929074.929 4627039.222 3161657.47 3299959.731 4623904.508 6081644.918 454435.8608 1016469.588 0 0 0 1136362.466 - - - - - 403.341 26.5 4 403.7808_120.5 0 1773332.323 1508618.249 1507860.72 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3121255.087 3135640.444 4846775.855 862102.8141 2099232.417 2044778.415 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3820918.746 3491881.478 2259613.19 1705171.592 2775959.96 2826035.898 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3672793.784 2227237.143 3866140.866 3603251.025 2900633.447 3033960.454 0 0 0 0 0 0 0 0 162755.3338 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3177421.537 2878795.055 4769914.38 3193778.164 - - - - - 403.7808 120.5 4 403.7941_26.7 0 0 0 0 0 0 3586424.971 5064923.238 5429531.245 4719534.38 5887746.445 5474478.018 7130876.693 4775547.694 4649732.095 4520982.212 3970718.877 4621543.943 8086337.919 5034394.664 4110349.803 5181294.076 0 7039477.47 0 0 3834781.246 8064274.565 3136330.684 0 7784719.785 3354224.778 0 8185747.956 7672513.663 0 6029671.085 3396775.413 2904134.495 5266830.734 5641499.385 3334003.735 3685650.176 3646364.455 0 0 0 0 0 0 0 0 0 0 6035895.659 5400868.548 0 7619131.785 4774198.522 3966550.972 8296000.615 4335006.587 5110064.73 3715172.637 6629019.547 6199856.7 6602311.763 2959116.032 5471951.764 4192975.205 8390897.339 6255484.467 0 0 6434246.213 8189131.727 6565950.75 3331778.013 2687784.634 2000605.23 6883076.406 3438776.417 6241360.959 4642372.278 6972544.816 4244760.751 4151246.732 4956760.51 4241188.953 3632187.548 3505446.627 3777712.303 0 0 0 0 0 0 0 0 0 0 4546561.708 5433431.055 3336105.832 3154911.654 8430913.043 8170217.266 8746397.619 4455409.119 2783466.835 3259825.027 3544482.563 4678795.574 5778223.537 7645417.009 3289141.909 6194407.884 5759899.064 6750327.518 0 0 3126711.757 6721977.412 4691885.21 4749213.482 4600966.311 6120497.492 4346573.284 3453657.918 4017710.026 6252089.234 5488647.737 6878765.491 5616644.363 4006872.911 6291967.65 8132296.939 6469769.582 5233553.042 0 0 0 0 0 0 0 0 0 0 5559402.772 3631839.579 2595635.549 3167800.588 5551593.71 3441038.065 0 0 6322593.551 3228685.34 4469540.397 4208750.51 0 3014965.791 6525373.557 5051869.894 7888668.729 0 0 6242421.724 4012370.622 5941996.438 4891160.791 5023408.586 4573027.504 8062180.961 3926524.62 10515831.14 4265179.252 7572476.249 4129084.944 7270606.094 7878718.999 3863261.348 1674812.053 0 0 0 0 0 0 - - - - - 403.7941 26.7 4 403.8274_71.1 0 0 0 0 0 0 0 0 0 0 660351.6817 0 0 0 0 0 0 0 0 0 0 0 141939.9088 0 836193.9426 934870.6037 0 0 0 0 0 0 255548.0398 0 0 0 0 0 0 0 450079.7689 0 0 0 1452784.289 2200782.92 0 0 0 0 0 0 175851.1483 1352202.765 0 642822.4229 459638.9142 0 0 0 0 0 0 0 0 710514.1746 0 0 0 0 661626.407 763032.8553 382787.8251 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1559131.885 480241.0803 0 0 0 0 0 0 228692.2747 181201.6315 0 0 0 0 678476.9404 0 0 0 0 0 0 0 0 699525.9541 0 0 0 0 191443.4102 104656.8741 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262797.775 357993.5086 0 0 0 0 0 694694.255 394164.042 369179.7915 0 0 0 0 0 0 593399.1061 0 0 0 0 0 958436.6325 0 0 0 0 342866.461 357530.9636 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 523467.205 473004.1213 1874482.617 0 0 8445973.034 - - - - - 403.8274 71.1 4 403.8555_71.9 0 1118680.674 524988.6545 471107.103 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 529179.844 0 0 0 0 0 0 0 0 0 0 754539.8451 433416.4516 1420329.092 1325721.904 629859.9579 272183.3412 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393149.3954 212834.7914 796037.4879 1012412.733 467461.4647 304280.8813 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188518.1118 211534.9871 853203.5027 931625.2017 472036.0774 466973.7568 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 422275.0557 421224.6564 712647.1467 0 C19204 Chlorendic acid;145677-Hexachloro-5-norbornene-23-dicarboxylic acid M+NH4 Unique NA 403.8555 71.9 4 403.914_54 5383136.465 1044136.394 847122.7887 472236.2029 0 0 0 0 0 0 958501.8636 112002.9672 4298950.842 0 0 686597.9199 0 0 0 0 0 0 0 0 0 0 2423343.924 0 0 16748965.3 0 0 497951.3402 0 0 6237540.699 136561.2151 0 0 0 0 0 0 0 0 0 1577940.707 971460.1781 1014417.78 3256935.616 2590641.623 2346425.02 0 0 0 865454.8164 0 0 0 1691400.757 0 0 0 0 4859958.556 0 735286.0679 2663754.031 0 956917.291 282146.1112 0 137460.9183 0 10145446.12 0 0 0 0 1575094.789 2270998.161 0 0 429007.9989 0 6634169.039 435472.8716 0 0 0 2661483.955 0 0 0 1615939.171 2054734.781 4667200.857 1116888.706 2230273.889 1447922.967 0 0 5302710.932 0 2908558.397 0 0 0 0 0 3181442.59 0 0 0 0 0 0 1896126.193 0 0 0 0 0 5001077.557 5043232.303 0 0 0 2671455.72 5552687.453 0 0 0 0 0 0 0 0 0 0 0 0 2196422.711 1245992.563 1762187.326 2171584.052 1542907.459 1524063.021 163698.1748 400174.2979 0 722887.6195 0 0 0 0 9133434.484 14690924.74 263697.1894 256680.4014 0 0 0 0 0 0 0 205954.6349 266922.1087 0 2326299.506 0 171476.367 0 0 0 0 2253742.75 0 0 0 0 0 0 0 0 0 1664696.215 1113518.42 1315505.613 1838942.592 - - - - - 403.914 54 4 403.9678_120.9 0 4681364.178 6465539.166 7764797.074 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4655758.617 2478316.873 2840421.298 7070308.119 2427495.072 2931555.967 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3260640.702 2777556.659 1879465.761 3126234.837 1939087.293 2426357.168 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2861313.119 3064792.814 4026417.635 4616697.526 2793910.648 4871949.675 1336194.061 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 890408.0371 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3750972.532 2903896.522 2082541.596 1540233.388 - - - - - 403.9678 120.9 4 404.0141_44.6 0 0 0 0 0 0 0 0 10312796.15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 817458.8034 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 425324.316 0 0 0 0 0 0 0 0 0 0 188988.125 6317858.118 0 0 0 0 0 0 0 0 0 0 0 0 3119787.901 0 0 0 0 0 493713.79 0 0 0 0 0 0 0 0 0 0 0 0 0 0 828074.1474 836212.4566 0 0 1385468.886 0 0 22059437.93 2961999.229 0 0 0 536352.5828 1083629.513 0 0 1083894.185 0 1310590.64 418149.8207 1016599.524 0 2054481.243 760353.1518 0 1238018.735 0 0 976754.0341 1611388.384 0 0 0 0 468946.4858 762481.6228 0 0 537041.5633 749380.8622 0 0 0 0 0 0 0 1496270.683 0 0 0 1521222.941 0 0 0 0 0 0 0 0 0 0 0 1050852.078 2990222.61 0 0 0 0 551322.4372 0 0 0 0 3230736.687 0 7040124.548 0 1364824.632 0 0 13988350 363519.973 0 0 0 0 0 0 C00354;C00665;C01220;C01231;C03693;C03785;C04062;C04063;C04064;C04461;C05378;C08405;C11219 D-Fructose 16-bisphosphate;beta-D-Fructose 26-bisphosphate;D-Fructose 26-bisphosphate;1D-myo-Inositol 14-bisphosphate;D-myo-Inositol 14-bisphosphate;myo-Inositol 14-bisphosphate;Inositol 14-bisphosphate;alpha-D-Glucose 16-bisphosphate;alpha-D-Glucose 16-biphosphate;D-Glucose 16-bisphosphate;D-Mannose 16-bisphosphate;D-Tagatose 16-bisphosphate;D-myo-Inositol 13-bisphosphate;1D-myo-Inositol 13-bisphosphate;myo-Inositol 13-bisphosphate;Inositol 13-bisphosphate;D-myo-Inositol 34-bisphosphate;1D-myo-Inositol 34-bisphosphate;Inositol 34-bisphosphate;D-myo-Inositol 45-bisphosphate;N-Acetyl-D-glucosamine 16-bisphosphate;N-Acetyl-alpha-D-glucosamine 16-bisphosphate;beta-D-Fructose 16-bisphosphate;Glucocheirolin;3-Methylsufonylpropyl glucosinolate;Imazalil nitrate M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+Na;M+ACN+Na;M+H-2H2O;M+2Na-H Multiple InChIKey=RNBGYGVWRKECFJ-ZXXMMSQZSA-N;InChIKey=YXWOAJXNVLXPMU-ZXXMMSQZSA-N;InChIKey=PELZSPZCXGTUMR-RTPHHQFDSA-N;InChIKey=RWHOZGRAXYWRNX-VFUOTHLCSA-N;NA;InChIKey=RNBGYGVWRKECFJ-OEXCPVAWSA-N;InChIKey=PUVHMWJJTITUGO-FICORBCRSA-N;InChIKey=MCKAJXMRULSUKI-CNWJWELYSA-N;NA;NA;InChIKey=RNBGYGVWRKECFJ-HWPJYKIINA-N;NA;NA 404.0141 44.6 4;4;4;4;4;4;4;4;4;4;4;4;4 404.0476_70.4 456590.1642 0 411795.6909 490830.2448 0 0 0 0 0 0 0 0 344320.6149 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233491.6212 0 0 0 0 0 0 0 0 237373.3832 0 0 0 0 0 0 0 0 0 437423.7012 525846.3674 0 1206304.519 0 0 0 0 0 0 0 0 0 98947.70757 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1844535.582 0 0 260386.8646 1830371.169 0 0 0 0 0 0 0 0 686661.8766 669075.1088 0 1258269.906 913670.4503 473623.2704 0 0 0 2680167.596 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2895435.533 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 923401.9812 0 415575.204 C08414;C11025;C17273;C17274 Glucolimnanthin;Coumaphos;Glucoaubrietin;4-Methoxybenzyl glucosinolate;Glucobarbarin;2(R)-Hydroxy-2-phenylethyl glucosinolate M+H-2H2O;M+ACN+H;M+H-2H2O;M+H-2H2O Multiple NA;NA;NA;NA 404.0476 70.4 4;4;4;4 404.1042_69.2 0 0 1156817.497 880890.2511 771457.3671 725892.7524 0 0 0 0 0 0 0 2317054.447 0 0 815380.6891 0 0 0 0 0 132476.0265 768466.6704 647640.8375 619995.9025 0 0 0 0 0 0 0 0 0 0 0 729092.7555 1762172.509 0 2123041.03 0 0 0 722710.7019 717006.8352 952557.5644 3462058.698 87998.28504 1520674.246 879815.053 1050184.645 487812.7746 0 935499.4744 0 0 0 0 0 0 836999.8379 678867.4536 0 2579962.525 0 0 0 0 376930.6724 1459197.136 0 327215.3316 381962.0601 0 0 0 0 1884370.564 1100818.289 0 0 0 0 0 0 0 0 0 513808.5735 0 0 551645.3628 594983.3282 968425.5362 1263012.237 740848.5886 1409941.825 862089.8347 950230.4517 0 196721.1826 0 0 0 0 0 0 0 0 0 0 0 0 0 3606101.398 0 0 0 0 67856.04482 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 922461.9558 363669.1593 311297.34 1372986.913 1320350.779 991321.526 893968.8513 1073961.541 1565755.325 0 0 1836227.604 0 365945.4773 0 0 0 0 0 0 0 590455.8644 1609916.188 0 0 0 0 0 0 0 254824.3546 986585.1165 0 966305.2335 0 240040.5014 0 1685035.016 0 0 105507.9192 0 588224.8028 914657.0961 4924032.535 264659.9509 249753.7819 475915.1931 1384555.368 827671.6972 752412.2534 806975.7474 C07840;C08569;C18439;C18470 Fosphenytoin;Vulgaxanthin-II;Cyclosulfamuron;Indanofan M+ACN+H;M+ACN+Na;M+H-H2O;M+ACN+Na Multiple InChIKey=XWLUWCNOOVRFPX-UHFFFAOYSA-N;InChIKey=POYIZOSTYKKRNT-XWKOYBCNNA-N;NA;NA 404.1042 69.2 4;4;4;4 404.1947_43.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 638034.1424 0 0 0 0 0 0 0 0 0 0 900561.4582 0 0 1766450.399 713304.0411 0 1089026.566 0 0 0 0 0 887834.9012 906896.0511 0 0 3750829.814 0 0 0 0 0 0 0 0 0 0 819934.8016 1016909.301 0 798124.113 1331275.001 5093776.316 1661812.766 0 0 555253.515 1487002.993 0 0 0 0 0 2276576.446 1051775.005 0 0 1163012.224 1117025.721 2246741.438 1402568.182 770934.6454 837200.92 1884231.715 1111630.161 655085.1889 1081863.362 1811623.343 2925523.197 2382578.883 826833.6702 175951.078 942096.8528 1572692.094 471741.693 0 0 0 0 0 0 0 0 0 0 1963567.904 2186461.597 493160.3384 0 1154999.872 456508.3752 0 0 2101756.405 1727555.841 1012110.984 1007749.945 0 0 0 536656.7576 948412.8436 0 0 1106613.284 2517120.907 1395266.703 0 0 0 315977.9805 0 2399180.845 0 0 0 0 422666.3422 0 174729.1884 0 0 0 0 0 0 C11762 Propantheline chloride M+H Unique NA 404.1947 43.3 3 404.2045_29.6 0 14541628.39 0 0 5775757.703 5663499.027 5403764.651 3205922.652 0 0 0 16912724.28 0 3356850.685 0 0 0 0 0 2038166.397 0 14452006.74 0 0 4809689.26 4981167.404 0 2782443.756 0 0 0 0 2943653.689 0 0 0 2182669.59 0 0 0 0 1931888.002 5407144.584 0 5498769.963 5215650.921 0 0 8952328.216 1830135.794 0 0 9764609.711 9951651.193 0 1123807.636 13397893.69 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3442767.552 8635548.18 8539216.32 0 0 0 0 0 0 0 9557515.158 0 0 0 0 1233106.173 0 0 0 0 0 8343182.879 8131593.64 0 0 6315237.418 5177651.009 0 0 10193525.4 9890234.071 0 0 0 0 0 0 0 0 22141641.84 0 0 0 0 5525189.126 0 5081898.269 0 0 9946984.915 9440578.025 0 0 3371901.63 2799361.989 0 0 0 0 0 0 0 0 0 0 2203719.593 0 0 0 9303205.734 9443890.337 0 0 4272896.888 8021608.852 0 0 8691864.311 8838480.92 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7703306.699 6480343.282 0 0 0 0 0 0 0 0 0 0 0 2084063.787 0 0 0 0 7603386.699 8312706.98 0 0 6460478.086 0 C10547;C10561 Burseran;()-Burseran;()-Eudesmin;Pinoresinol dimethyl ether M+NH4;M+NH4 Multiple NA;NA 404.2045 29.6 2;2 404.2184_27.8 3947277.888 0 0 0 0 0 1266429.632 2285435.563 2110496.856 3782932.388 3937730.635 0 3258691.456 2708376.031 2055832.817 3507431.315 2990944.811 2838525.022 4861040.142 2743235.868 3407857.676 0 3790576.121 3178769.553 0 0 2892362.824 3436135.19 3386655.807 0 4129859.494 4799284.169 4492814.675 4444844.072 3962240.793 0 0 1828704.187 3060982.784 3517844.069 2176232.8 1075213.894 0 0 0 0 0 0 8874756.93 8612658.025 0 0 0 0 4603291.187 2399453.549 0 1306798.63 4535658.073 2385771.553 1919527.556 2961434.346 1448166.532 3300111.63 1691244.919 3588139.287 3157010.091 3228013.09 2541750.468 2519866.907 2689139.757 1878938.519 0 0 0 3620987.178 7092029.569 4219288.838 1561179.104 1236407.954 2830326.267 3794105.697 17437588.55 9005480.829 2983711.543 1597259.597 3956296.312 2879832.031 2557597.774 2803077.257 3269105.912 3150288.163 0 0 0 0 0 0 0 0 0 0 6588577.34 4192137.979 4872466.343 3692278.829 5361645.163 0 0 4078829.914 0 6537145.812 0 3611672.385 5953483.718 3178203.535 1246448.278 0 3392927.843 0 0 0 0 5881698.811 5177564.361 3161674.623 3109761.786 0 4818427.84 8988514.073 3490064.977 4756651.52 0 0 0 6060167.241 3484513.712 4592020.588 2253958.837 782260.5926 0 0 0 0 0 0 0 0 0 0 2730701.39 8614056.378 2357602.973 6100243.581 3299003.897 2401459.807 0 0 4055939.793 6046227.646 2669892.7 4719273.919 0 0 0 3897851.189 342806.1203 0 0 0 5000438.017 2897776.986 1539854.677 0 3357445.934 5531786.854 10990211.3 0 0 2272699.187 0 2080102.709 2683671.825 2331923.631 2918668.436 0 0 0 0 0 1779044.381 C08152;C08656;C08700;C15090 Norethindrone acetate;Norethisterone acetate;Ajaconine;Napelline;17-Hydroxy-3-oxo-17alpha-pregna-14-diene-21-carboxylic acid gamma-lactone M+ACN+Na;M+2Na-H;M+2Na-H;M+ACN+Na Multiple NA;NA;NA;NA 404.2184 27.8 4;4;4;4 404.2643_10.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 441655.983 324290.7481 131527.9846 0 0 0 0 0 0 0 0 0 0 0 0 0 546091.4584 164116.7153 1254989.894 158464.4471 0 0 2247563.648 0 0 0 0 0 0 165971.1807 0 162511.5477 0 159988.4904 155631.9324 0 162751.7304 180087.7228 0 0 142860.7778 0 151317.3039 0 191300.1967 0 0 0 503022.1956 265807.3212 171579.9008 0 0 149435.3527 753285.4147 0 0 0 0 0 0 0 0 149853.6337 0 162252.0134 0 152662.5344 0 0 151433.8063 0 0 0 197227.2387 171219.1611 0 0 0 0 0 0 0 170626.4857 164086.6956 0 136251.3129 1031295.175 1921355.075 150264.9802 1729729.708 157571.2499 0 0 0 0 426662.2559 708601.8038 181662.1209 0 209467.8378 0 208917.4962 477312.0212 208307.0976 141772.5482 204570.453 0 0 0 0 211585.1242 204832.5204 0 0 0 0 209013.5876 0 0 0 0 0 0 0 356063.983 0 0 0 0 0 0 0 0 0 0 0 0 167331.765 0 0 538742.4437 0 C14998;C15197 17beta-(1H-Imidazol-4-yl)androst-5-en-3beta-ol;17beta-Pyrazol-3-ylandrost-5-en-3beta-ol M+ACN+Na;M+ACN+Na Multiple NA;NA 404.2643 10.1 4;4 404.2822_119.9 0 0 946042.2594 1013320.52 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1921791.877 1839568.128 2843359.196 468484.9399 1263335.674 1217749.891 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2217387.031 2012332.855 1271044.062 1152278.726 1793964.783 1774900.518 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2290270.392 1592491.93 2076611.292 2134402.54 1360382.583 1843305.261 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1934517.913 1591303.283 2677333.334 1697381.359 C08150;C15569;C16922 Medroxyprogesterone acetate;6-alpha-Methyl-17-alpha-acetoxyprogesterone;6-alpha-Methyl-17-alpha-hydroxyprogesterone acetate;12alpha-Hydroxy-3-oxochola-46-dienoate;Bufalin M+NH4;M+NH4;M+NH4 Multiple NA;NA;NA 404.2822 119.9 4;4;4 404.299_26 2051921.848 0 14225967.59 9334091.496 558011.9968 623064.5777 2172405.664 2161713.886 1671098.178 1464881.162 1943716.765 951660.5671 1976178.824 1723480.762 2257828.523 1682597.588 2164503.475 2149958.885 1725251.196 1716070.256 1153741.405 922322.8747 2584949.729 1875738.654 705276.1372 378523.4934 1825063.475 2495960.897 1853975.852 0 1976673.98 1740198 2247913.663 1633661.062 1861987.541 0 1598347.452 1640626.355 2408672.258 2121065.471 870352.7865 1098803.723 738137.4721 793977.865 686212.92 403643.1506 0 4524458.876 0 4158629.444 0 0 650083.8871 653543.5802 2756210.589 1804540.279 1859985.808 603760.5582 1046095.076 233737.0144 1561783.013 1037549.704 691534.0531 2147695.755 1102638.017 1804921.529 2982652.074 1913163.969 5576240.782 614177.0276 4290548.381 2399857.083 1181867.419 1366170.379 1637672.562 2472383.449 3194873.857 2104330.39 1482612.733 0 2388472.309 1191994.675 3132116.826 2370851.075 3426959.314 0 754067.0637 1223114.656 1240742.921 2780223.914 1690710.111 1226683.643 1098644.319 944992.5269 0 0 8532465.473 1230382.292 11485872.57 0 1231625.963 1102674.049 1302105.919 1380393.974 1196412.718 1796438.708 2316009.13 4104142.611 3312173.023 1935881.783 1533422.967 642706.8133 1390487.861 2199966.698 1820384.388 1420998.942 2486065.683 3591646.335 2687701.357 2423484.558 1371203.515 1101379.504 1299348.976 1116927.006 3268430.039 2017378.333 1290461.495 1153578.022 2051054.812 1358654.691 1605143.515 1494312.964 2415127.856 3567516.276 890381.4664 728164.6066 961641.876 772829.8121 1780064.901 2274548.693 1293255.379 775129.8573 0 0 1304510.63 1412195.415 0 0 1142780.357 965889.857 1667573.843 1139207.409 895345.2566 1830389.583 1354420.037 606326.8065 0 0 1637218.716 1202423.874 1728154.767 1328430.682 0 0 0 2195836.686 4901919.648 689869.7388 962055.3881 1675509.068 1594148.545 3655932.365 1448477.174 2094094.723 2230087.928 2019100.62 1295336.104 4615508.935 3072094.984 1930237.35 1618944.375 2175668.148 1219742.379 955235.518 1164190.72 870568.6513 801513.8915 9797752.417 4658368.27 2108231.13 2455054.986 C16747 Spergualin M+H Unique NA 404.299 26 3 404.3726_24.1 5947193.244 3969388.003 0 0 3134045.458 3339074.115 4813144.172 5841075.01 5222321.764 5512771.624 4867192.159 4647303.62 3679261.076 3812712.932 6338193.45 5162326.126 6179371.054 5669341.381 4534343.129 5572347.133 4118349.891 4382038.479 6536811.931 4366876.411 3133294.052 2889846.06 5028992.665 4033689.791 5138155.986 3512762.932 5394522.654 6020105.302 6211374.576 5279817.603 4572570.103 2450621.036 5238841.413 3792956.285 6806768.397 5870400.803 4952386.948 4519170.914 4534608.106 4341102.882 3228844.799 3086559.868 0 818548.9959 2672111.837 1996661.967 0 0 2000859.772 3009545.865 3032010.154 5316313.794 4937272.051 5529900.227 4645985.152 4060083.4 5057742.291 5166950.537 4106247.238 5531528.544 5682428.766 6635586.995 6215394.979 7937615.817 6209661.411 6987033.888 5030944.371 7681639.044 3063992.326 3154145.974 6340894.412 6525001.65 6162914.199 7502286.541 5478055.308 3101205.627 7293579.05 6708852.059 4681233.574 4252249.286 5978308.93 6016901.734 7211690.795 6753759.801 6150255.875 6454396.625 7759887.625 6377311.185 2982039.162 2566674.403 0 0 3088622.228 4138666.585 0 0 2514689.793 2881321.538 5869267.117 6177250.288 7114336.131 7520888.646 5221255.882 6466750.109 4748586.636 6262030.681 4308086.978 5175525.2 4792238.345 4778014.76 5954577.233 4785001.635 6327059.706 3920946.734 5798844.872 6657571.142 3166128.755 2410371.538 4646465.768 5882829.11 6077991.541 4741436.942 5089243.102 6156336.311 6323468.263 7451557.245 6786314.529 6284661.661 4364038.493 5559661.136 6668656.757 5048804.719 6664040.853 7808369.598 6106092.441 6307874.395 2016882.689 1791210.709 0 0 4088376.067 1620612.128 80595.65542 75577.53737 3742107.925 3399296.039 5299208.195 7270235.31 6265331.71 6682064.435 7224736.255 6985171.822 1075198.839 168112.4176 5230795.535 6670611.984 5326975.405 5242486.488 5722672.946 5397917.58 5243678.128 6029382.236 5608555.806 3153667.212 2912842.809 6334066.87 5275555.146 4992727.397 6483689.48 6085892.861 5029270.873 6248326.252 5289194.591 4687895.222 2893878.414 5413123.392 4847458.755 6095910.817 6502978.117 9006909.348 8005708.187 3015863.075 3706081.058 106901.3875 79980.25048 123745.3775 6268317.773 - - - - - 404.3726 24.1 4 404.6842_58.5 4177990.269 20588784.46 16379104.35 17503781.75 4413017.155 4333784.043 5970500.516 5941986.981 3726780.337 3938925.152 4250416.124 5031032.32 4769495.974 3230363.286 5335403.617 4120599.062 5110117.139 6261955.493 4954441.314 4519673.766 4340498.946 6217251.569 6653987.57 5064124.486 4069806.129 4494235.08 4503733.259 3899409.393 3724717.156 4483056.856 3649779.808 4368728.823 3593381.008 4294602.076 4873179.587 3144084.116 2139554.082 4583480.386 5464542.276 5605604.849 4957207.702 4468536.485 3613487.72 3821321.202 4416665.653 3721902.216 18825171.94 19933070.79 23903647 21773509.81 17856322.87 18331140.19 7234964.034 6636972.35 5827063.349 6496747.652 6855264.185 8030000.278 6475916.957 2066109.991 7839519.593 6219086.399 6449443.072 4178767.249 4638959.658 6452069.21 4225794.109 5368187.585 4307498.539 4758871.23 5875564.23 5066141.66 5291481.276 4937066.165 3975821.977 3490598.144 6904149.666 2638081.4 2634204.258 4613052.996 3879697.979 4787199.528 962556.1001 3780461.411 3182867.371 2137346.475 4075346.364 3369034.979 4675136.076 2466703.653 4414606.791 3653134.711 3298371.608 3247819.385 18945377.25 17432784.05 19797896.09 18170233.83 19024931.01 20085217.94 6071559.725 6744832.302 3607328.532 5165100.028 4025628.99 5202273.235 3606885.704 4478117.786 2166388.725 7532674.347 7750582.558 5590436.544 4131237.466 3324422.14 5137438.063 5372681.201 5209894.097 4792042.853 4063750.204 4681678.944 6087703.258 6310693.672 2929976.972 4620613.639 6524573.605 3805868.711 5778818.702 5208615.189 2675190.774 4355415.517 3314204.025 4553538.407 3339227.421 3010165.797 1899475.252 4771336.944 3361167.167 3751101.415 3479382.93 3551706.003 4584504.499 4351922.841 19746066.28 20156232.81 18715887.95 16732360.63 18696012.53 19251679.85 5514241.205 5666201.839 3563666.468 4233407.467 7092327.566 5293630.696 3916352.957 3897325.7 4402529.556 3854606.344 7349118.004 3978674.039 2500674.435 2958816.378 2328297.074 3696876.185 3766481.089 3801375.935 4271866.694 5592448.119 5583586.322 3201343.89 4303427.219 3949523.55 6352450.604 3813556.853 3442700.842 9908903.125 4355294.339 5104842.525 9989171.779 3326628.933 3491944.084 3188822.784 4606179.278 3991582.291 2808513.784 4153553.999 4173635.942 19636386.98 19408059.56 16800747 4350922.222 C11231 Docetaxel anhydrous;Docetaxel M+2H Unique InChIKey=ZDZOTLJHXYCWBA-RTQBZGSRNA-N 404.6842 58.5 4 404.7544_126.2 0 0 233073.2903 0 1135346.211 1496684.844 570957.7987 0 1853005.618 1561404.848 1923657.041 0 0 901817.6464 0 1256154.773 815676.9941 0 957044.8201 0 1464123.18 1947323.498 1053109.048 0 0 1481060.426 1101371.953 0 0 0 966079.2702 954671.2923 839841.9502 1422178.479 0 0 493452.4341 242388.8934 640384.2061 863631.8579 790857.544 0 0 0 314859.4342 292492.8962 0 0 0 0 222007.5483 0 877651.397 672060.1676 0 118616.009 0 0 1484610.797 1526086.818 0 0 1709456.841 0 637689.7617 937284.9264 258368.3203 0 905769.0048 233109.607 503734.0712 0 822608.5819 712300.7891 1563006.58 1712265.018 0 616927.4951 1254492.943 1327890.346 0 0 1758117.86 993047.4266 0 1168674.288 1719815.51 1364184.139 573762.3778 1503002.045 749113.0525 1184362.376 801869.7444 1251707.368 0 0 0 0 0 0 886141.2576 509279.5743 0 391876.1086 0 1653667.434 0 0 563031.0796 0 1006134.972 1379192.341 837715.3847 0 0 845926.2913 0 0 1821310.399 0 449713.3687 307237.7013 0 1183315.214 0 0 921868.3468 444723.5176 1141350.472 0 393131.3829 0 0 1391783.122 0 0 0 1454472.57 1627458.602 1024720.91 918794.6909 793901.6938 0 399141.0311 0 0 445510.2329 0 484601.3263 338104.8197 0 0 965000.2573 0 0 0 0 0 0 664300.8847 1106140.241 0 1464094.196 0 0 0 0 0 362040.8607 0 0 0 0 0 0 0 0 0 0 1035373.5 453498.1 0 1074247.174 0 0 0 883700.4859 0 0 0 0 - - - - - 404.7544 126.2 4 404.7841_28.1 0 0 0 0 0 0 1420350.685 3134712.705 0 4382389.098 2074905.361 5134859.168 1753638.718 0 0 1763998.021 0 0 2844823.734 2076693.85 0 0 0 3566018.614 0 0 1372275.767 2478655.15 0 14785624.09 1969046.332 2225359.765 0 2782676.807 0 12755600.86 0 0 0 2894255.819 2218601.58 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4988081.27 2175343.472 0 4350869.531 0 5682965.626 0 7789604.469 5430647.818 3976942.843 0 0 0 6573120.307 5031751.536 0 0 0 1958193.759 2482643.741 0 811393.9846 0 0 0 6616394.626 3751236.154 3971054.628 0 0 4220218.925 2974291.932 6233869.052 0 0 0 0 0 0 0 0 0 0 0 0 0 2321401.204 0 0 3355503.488 1506427.722 6120175.628 0 0 2863387.877 6922836.271 4879561.105 2637853.09 0 3594106.459 6681265.314 8930245.777 3481009.544 0 0 0 0 0 0 0 0 0 0 2866796.502 0 0 12813387.5 0 0 3502814.628 1515010.59 3323467.932 5368778.72 0 0 0 0 0 0 0 0 0 0 3041581.783 0 2874067.199 2160197.609 2557344.555 0 8550051.366 16529649.29 3235043.05 3120702.054 4642181.294 2639318.25 0 0 0 1546653.045 3101497.904 0 0 3757015.316 2088770.076 2152533.145 1847404.251 0 2519105.728 1400381.905 2970155.738 4689067.858 0 3336561.989 0 2319058.504 1750764.472 0 0 0 0 0 0 0 0 - - - - - 404.7841 28.1 4 404.7886_119.2 0 1957909.612 2095814.224 2124609.26 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4098591.632 4391542.596 5518240.221 921575.4007 2779097.144 3035841.395 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4299813.016 4305425.58 2507289.538 1615399.706 3346154.874 3658699.351 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4543767.901 3541273.806 3898410.025 3935944.091 3357963.83 3933267.696 77481.90898 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4160189.445 3699760.599 4797609.1 3689912.594 - - - - - 404.7886 119.2 4 404.817_53 0 2401399.91 0 1870419.974 0 0 0 0 1157824.379 633686.6973 0 0 0 0 870894.0395 583050.6902 0 0 735718.3519 2266465.942 0 1517219.067 0 2650640.726 0 0 3392619.036 4969728.711 446717.8718 8423932.45 2494565.49 0 0 1359039.38 0 0 0 441382.2038 460851.5076 2067886.008 0 607961.3391 529820.9604 2362673.686 0 377621.4692 1045531.746 0 1042403.633 379365.4216 0 0 0 665805.9402 1610961.987 0 0 0 1707466.165 2574728.116 1221685.117 6843932.124 0 965105.9796 216173.4281 2880240.884 0 420458.5857 383491.3667 7925061.678 2314829.746 2950315.592 0 0 276532.1926 2814548.187 3159407.716 627790.5151 197599.779 0 1559954.064 1270164.386 0 0 1024702.271 705545.1281 0 2642811.284 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 681110.2593 3181154.798 3013815.021 4744646.769 2336511.185 1241100.333 0 0 0 0 3338056.041 0 3457456.139 0 1683449.98 0 0 0 0 0 2530070.714 0 971702.9986 409956.6815 0 4680035.016 0 0 3644071.991 4057594.62 3499981.631 0 3113491.412 0 0 0 0 0 0 0 60794.2366 0 0 0 0 0 4941895.219 4234010.079 0 0 1727961.665 0 5166733.897 0 1620990.974 0 2651950.924 926990.6146 947880.7613 813747.4721 0 2041504.949 4041081.423 0 75576.58844 3047117.528 1077735.638 1036121.346 1519994.175 2335516.439 2191667.282 0 2213399.842 0 6071340.238 0 1492032.585 0 0 0 0 0 0 0 0 0 0 - - - - - 404.817 53 4 404.8212_65 6378239.973 3726098.924 5168287.233 6116414.668 12705838.95 12248685.02 15821388.37 15698905.53 14308751.36 15908676.7 16202095.41 14255621.33 13979846.28 15744599.3 17171136.06 15907858.61 15673227.51 16407134.27 16691673.96 15673811.86 13716237.29 14753224.25 12504734.62 15635978.09 13167572.39 13407502.64 15947619.8 15131225.77 16245953.63 16270800.74 13965256.87 15470172.32 15439971.36 16264131.01 17766079.4 13931317.31 14525539.43 16124899.79 16473379.08 16292342.37 17782475.6 15397289.65 15959961.18 17397780.91 12814817.96 13703602.81 6627565.785 7056177.13 3874286.657 3431349.708 6550783.389 4780206.89 14199631.4 12718095.44 16963389.25 17138317.32 14028564.29 17791507.4 18458442.89 14931027.22 18448868.18 16555621.62 18124891.11 15522679.41 15365325.39 15928599.52 14873973.16 14593273.07 14472383.43 15902215.3 16299050.3 15841240.64 12045415.74 12532740.19 14928445.9 15451475.78 16909879.26 14235261.03 16265315.43 17210460.1 15366945.82 15963022.83 15357383.53 15438733.82 16233580 15811827.13 15324258.19 16264298.31 15276962.76 13757503.53 15464264.33 14624594.69 11590224.68 11903161.93 5265347.359 4819197.295 4602241.134 3866177.185 6770071.405 4495657.233 13918938.39 13280168.52 16300549.18 18036285.22 15847585.38 17861355.85 16071267 17638391.25 17056738.79 11555819.27 16587339.55 16619517.93 17429074.78 15984597.73 17167747.95 15709830.41 15843788.34 15669006.41 15170085.95 17880393.31 12546544.12 12731674.26 16542466.53 16018565.94 13471759 13999912.64 16694597.45 15390654.38 13511796.41 12564460.81 15140743.9 14525865.49 14609149.03 15731071.54 14656563.14 16261743.2 14965795.07 15198417.55 15944056.35 15163177.89 12456399.37 12421824.82 6305083.111 5315974.696 3588377.429 3671854.312 7726935.297 6228165.268 14129773.82 12808740.08 17538276.31 18311749.42 15343923.76 16344069.55 15542416.98 16153359.1 13129951.36 14536991.17 15413179.47 15315565.26 16555476.18 16695160.51 14424075.8 15453375.77 15411945.09 14402860.28 16186417.85 14147725.64 13063775.98 15670948.87 15893250.79 17537138.5 14529789.25 14208460.79 16550021.48 14994900.46 16074670.68 15088354.76 17276256.22 13385248.74 15351087.7 16395143.79 16946350.77 15295398.21 15404478.43 12336366.9 12644032.93 6695785.026 6036174.139 4027340.274 7177670.112 C11090 Endosulfan;Benzoepin M+H Unique NA 404.8212 65 3 404.9132_55.6 12725851.13 2155730.203 2357648.96 1922688.637 4459944.758 4091066.826 1799980.107 853487.4931 4692063.613 5305955.152 4425667.15 3830426.136 4170681.741 4624415.799 3949893.942 2335454.254 2133506.856 2946173.463 3883330.32 3342125.583 2568538.536 4446820.626 4092969.285 4585543.892 4079597.993 4759727.23 3878348.616 5351378.878 4414557.081 4996391.741 5386392.286 3010658.577 4344649.031 3805440.087 4613094.373 5180379.475 6081230.091 3878225.901 3363981.031 4391853.489 4035597.964 4649354.688 4641949.292 5422523.465 3863110.667 4146873.464 2353629.72 2780895.019 1717028.17 3566508.861 5647312.211 5992639.695 7094764.761 5026288.355 2907305.286 3600102.944 5121174.343 4491516.016 5592276.018 5578801.298 3483302.231 2474706.172 4649045.185 1941269.18 4037888.208 3726491.437 2677734.628 3808533.174 3260872.366 4447953.779 4085463.858 0 5044508.705 4887520.616 3622282.503 4751831.048 2227919.111 4506681.969 4441674.293 1188334.525 0 2218721.688 5096863.267 2284067.42 5483325.256 3540043.923 2745936.012 5075194.359 4898558.57 3074495.696 4041910.179 4572167.013 5548392.841 5423486.376 5211134.974 5696823.009 3140427.203 2382083.042 4256452.953 3469971.826 5206851.271 4904144.115 4381310.03 4454359.088 3564490.134 4800535.464 5232333.539 3093264.178 3202032.657 862301.5729 2903252.732 3492013.251 4865460.388 3767490.834 3240009.58 4624326.382 1026493.973 2748248.979 2757486.265 6069324.622 4537406.414 4759967.339 4311896.372 5445659.64 2978960.305 2659573.906 4007739.899 2941688.133 3337374.802 2684040.298 3443163.789 1326532.353 5871400.633 5025470.049 7880198.608 5305982.271 2820202.122 4214752.795 5674497.24 6040870.457 4969520.95 4785968.421 3317421.361 3703491.895 2661335.578 2716765.448 2600322.894 2490142.535 3791459.531 3421041.869 4173100.805 1953276.396 4156122.297 3435900.553 4944638.878 3961608.486 2392544.333 2839382.879 3025773.632 1148526.316 4400417.93 5424284.39 2799443.877 4974297.151 5330654.922 3188636.835 3732779.43 3509211.587 3489058.49 4730815.583 4013125.343 5116114.506 3305130.184 4070227.446 3488738.109 4735637.891 4637400.92 5018978.449 5754940.837 3830777.693 5494613.395 4150512.484 3629870.215 5107763.696 3783262.106 4005594.575 3632703.176 2425596.648 2349802.582 3138413.119 13180502.84 - - - - - 404.9132 55.6 4 404.924_66.4 0 0 0 0 1512480.194 1876405.277 2829894.24 1104567.779 3920500.405 1358974.312 1592056.763 1587339.444 2547471.656 2707774.822 2208342.947 1458977.983 4029462.998 1972348.746 677905.0156 1014342.064 765822.6511 2483916.663 763780.6574 3474355.38 1640288.851 1672137.132 4448457.001 3174390.221 2026145.271 1301229.637 4344400.58 542235.5924 3626504.327 433074.1156 2642171.674 729083.3864 9588982.841 741355.9819 3254651.706 2378067.139 3202117.546 986148.4807 3168317.113 1158470.336 1814886.69 1765025.706 0 0 0 0 0 0 0 0 2603849.824 0 0 0 0 6740331.467 0 569194.9952 1796183.441 443604.1186 448595.7889 0 0 465315.2672 2209243.839 2538599.649 0 2249242.491 0 0 0 3651796.971 2968031.135 4180720.487 4262408.838 439869.1342 2151783.245 2079956.289 2998825.422 0 2771683.832 3392236.233 2746509.109 0 3442403.302 832575.6114 0 602502.4739 1035931.541 1138576.167 0 0 0 0 0 0 0 0 292044.9385 0 0 0 4220218.658 0 1788475.415 0 3944415.217 0 642837.7129 703098.445 0 0 0 0 1757479.554 2715598.37 0 0 0 0 4619251.905 1660943.103 0 4148499.479 2002731.691 3725140.588 1136360.928 3466562.694 4248045.086 4314285.833 5502167.122 0 0 0 2722743.007 2880066.236 621253.31 891878.9638 0 0 0 0 0 0 0 0 748534.8812 0 0 0 2406305.904 1111828.536 2205710.261 2212496.6 0 3147680.664 4411295.02 2087895.335 1838607.587 4582623.859 0 2644912.665 573764.9375 0 0 1232995.251 2258651.407 2822268.252 0 2071944.325 1200150.501 2327621.408 1525846.838 0 0 2098065.011 3636433.094 766124.7081 5298786.657 3075584.211 2247782.367 1096376.545 1973823.876 0 0 0 0 - - - - - 404.924 66.4 4 404.9516_65.4 0 0 0 0 0 0 0 0 442929.3103 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 816655.879 535865.1486 0 0 0 377076.7183 0 0 0 884555.8826 0 0 0 730891.0976 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2470653.504 0 0 0 0 0 978305.0353 1519966.289 0 0 0 0 0 1492276.412 0 0 0 0 777062.8964 0 0 164883.1964 622509.8135 0 1177930.102 0 0 0 2032806.046 0 471144.1464 0 0 0 0 0 0 0 0 0 0 0 602853.5551 0 0 0 0 0 4656315.074 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 827844.9432 0 710421.5811 0 0 0 0 0 0 0 0 0 0 0 2589809.68 0 0 0 0 0 0 0 0 0 0 0 0 938464.8294 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 808239.079 0 0 0 0 461873.2679 0 0 878254.8404 0 1506776.598 0 0 0 0 0 C18464;C19032 Fluopicolide;Tetrasul M+Na;M+2ACN+H Multiple NA;NA 404.9516 65.4 4;4 405.0211_68.4 1224975.934 4453249.196 2339219.363 2596623.401 0 0 0 0 487542.5408 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2649120.416 2385057.605 5816606.667 4158314.22 0 1604661.195 0 0 0 0 0 0 0 0 0 0 0 0 0 1064671.148 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1081846.409 1275253.992 3837341.048 2943150.374 201024.4543 90937.20458 0 133813.8077 0 0 0 0 0 0 0 4218919.361 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1018765.479 209920.5075 3905713.629 3470774.975 1165621.972 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1184226.639 0 0 0 1799523.635 0 4095813.632 2007696.952 C13104 Aluminoparaaminosalicylate calcium;Alumino-p-aminosalicylic acid calcium salt M+H Unique NA 405.0211 68.4 3 405.0305_82.7 2217994.792 0 0 0 0 0 0 129322.2407 252824.9557 0 453726.5154 384138.1544 0 0 241597.1794 0 377398.664 0 0 0 0 267080.2301 0 0 97379.80557 0 0 123104.5163 525064.8717 0 0 0 477475.1062 292751.1166 284315.926 0 186726.5422 234169.8994 0 0 214157.6239 312741.7369 288443.6049 0 82755.45037 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 660121.6624 0 0 0 0 0 0 0 0 0 0 0 0 241786.2819 0 0 0 0 0 0 0 0 202750.053 0 202243.4825 0 0 300373.115 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116839.5428 0 0 0 0 0 0 0 0 0 0 310024.8596 0 0 0 0 1043242.199 322225.5868 0 324001.9268 0 0 0 0 0 157323.1144 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167777.5384 0 207767.2267 0 0 349118.2266 321641.8502 481515.6977 0 0 0 355638.5371 0 0 0 215431.3807 0 0 0 158046.0052 345103.081 283637.6145 156857.3255 117059.0474 0 137872.8591 0 0 0 0 306469.2026 0 0 0 0 0 1657579.624 C04324;C04434;C05364;C17938;C18871 (1E3E)-4-Hydroxybuta-13-diene-124-tricarboxylate;2-Hydroxy-4-carboxyhexa-24-dienedioate;4-Carboxy-2-hydroxy-ciscis-muconate;4-Carboxy-2-hydroxyhexa-24-ciscis-dienedioate;(1E)-4-Oxobut-1-ene-124-tricarboxylate;4-Oxalomesaconate;4-Oxalmesaconic acid;4-Carboxy-2-oxo-3-hexenedioate;56-Indolequinone-2-carboxylic acid;Glutathioselenol;GSSeH 2M+H;2M+H;2M+H;2M+Na;M+NH4 Multiple NA;NA;NA;NA;NA 405.0305 82.7 4;4;4;4;4 405.0479_79.6 0 0 5805605.681 6216664.772 7396774.285 7701715.396 0 1337983.359 3716201.154 5011567.931 6324128.652 5817540.488 6484787.223 4597978.794 1895635.492 6827411.58 2598998.796 518576.2426 4411467.321 2094843.625 4365811.403 6160972.138 1041014.673 3431782.437 9094112.975 10128767.66 1374242.173 4088981.344 4423699.954 1899817.169 2163931.059 1599713.399 5318836.339 3337069.053 4453321.131 3430868.953 4132977.236 3664109.608 1207895.751 2046039.287 2018478.944 6745282.738 7254932.889 6422690.571 11069841.24 10593344.45 4867005.345 5044976.646 0 0 5216381.737 3925123.807 1079721.176 0 4708433.032 0 0 0 1812889.33 3733622.117 0 0 7241224.116 0 3227706.476 0 1609056.666 3634732.252 6301517.378 2583975.509 0 2117451.269 0 587499.1826 0 7459003.906 2984887.295 2420343.401 2516574.219 3371749.578 4040588.701 1738121.155 7850116.718 7167470.159 4773588.487 9511994.013 4889472.759 2273288.171 2273394.249 6484803.249 2262843.168 4807490.958 9643526.055 9516019.434 4586000.897 3876985.271 0 0 4330941.579 4578790.178 0 159603.9924 9702688.968 1533560.012 5217770.687 2572751.129 3280818.542 2231623.43 5331608.227 0 6415893.299 1239465.98 8822709.17 4581313.401 1619264.189 1259749.196 1843704.885 4974634.848 3564101.296 4551563.284 0 0 2155202.672 3574756.898 5446962.678 7423030.467 1503235.799 3261298.38 12285170.09 7110704.378 6780652.672 2723542.363 5933168.233 1768354.591 6798385.296 2022124.136 1631470.421 2671279.425 8605072.68 2121293.529 6919530.197 7056730.536 2901973.876 3714994.563 0 0 2576139.46 4319944.953 160540.9189 0 6177868.945 0 161772.7889 379442.3658 2559349.915 3230951.012 2974694.226 7201481.912 2393266.771 3305825.18 7302765.943 7149120.401 10341454.16 5492619.722 5608269.403 4483937.823 3755556.231 0 0 6640955.611 6081028.564 4404161.157 771357.4306 4211962.876 7266614.33 11080590.07 5356943.576 2425816.536 11302792.63 5280363.352 3105897.63 5695687.742 4145435.888 5001210.956 5040725.981 5174403.876 5002406.618 3201276.717 3033718.049 0 0 C10951;C12675 N-(4-Chloro-3-methyl-5-isothiazolyl)-N-methyl-2-p-(alphaalphaalpha-trifluoro-p-tolyl)oxyphenylacetamide;ITOPA;Benzylhydrochlorothiazide M+H-2H2O;M+NH4 Multiple NA;NA 405.0479 79.6 4;4 405.1076_63.9 4043482.194 9278274.63 15791763.86 15677332.43 10931718.52 12436536.29 1140178.264 2418884.487 1405934.779 7308333.946 7716409.892 4429219.582 2775081.524 5753529.89 2821754.986 4422287.979 3487290.918 3263164.985 3047122.617 4871378.698 7959416.549 4506266.396 9399479.644 4409894.395 13801358.06 12396730.7 2464428.422 6923655.531 5073625.815 3765729.901 2941758.293 3730140.533 2858597.596 1939701.334 5774776.313 7371867.728 4050281.141 5098576.202 3866466.058 4663788.274 5057681.406 3575366.065 7243349.075 5353808.347 12632916.63 12806344.55 16266551.16 16160912.09 9518950.376 13871871.53 19753042.67 20436937.26 6996482.419 6417718.419 3486469.039 4570305.197 4668519.776 4858919.866 4526011.437 4817181.962 4232349.023 5100589.111 6608404.501 3789588.981 3757931.648 4437041.541 3921272.079 6022298.224 4278857.572 3983299.924 4040669.57 4160761.531 6907925.591 6804832.511 4167052.494 6172361.685 3628652.948 3752081.004 3792221.14 4256724.317 3964951.114 4533358.304 4138163.288 4423073.544 4650922.52 4193031.58 3804838.635 3549436.613 5270407.245 6072469.88 4769540.059 6305001.15 9162867.914 9525313.262 18383850.77 19489484.28 13795855.9 16234588.53 19484382.39 19620965.52 6714786.31 6555573.827 3577719.406 2810929.818 3331255.158 3367372.168 3407517.856 3232807.814 4906213.978 3691824.815 2913329.845 4768680.767 5065023.662 4987051.962 3393733.047 4180227.098 3180272.462 4404304.62 4716179.152 5096968.528 5821551.403 5924430.904 4589102.03 3336254.37 4880729.921 4876908.096 5204174.887 7108700.409 4956632.417 4405765.194 8279868.704 4707463.074 4986233.413 3270894.862 6811553.278 5113579.749 5153221.426 4944869.444 6778404.102 5812059.374 8959146.513 7653963.538 18629952.55 17752958.44 12622257.01 12027462.04 18804732.59 14894879.43 3636181.665 3802539.852 4237904.979 1563720.218 3442543.606 2521926.211 6193928.459 4304205.591 4024300.019 3944496.028 3039082.604 3013305.7 7657042.765 6350548.319 6788337.107 0 0 5961012.238 5515057.216 3411185.283 3197429.349 6448811.579 5849765.531 8564603.347 3669238.883 8541456.211 7443850.444 5997141.125 6991606.623 5387435.207 4980396.175 7202001.238 9260736.235 3095358.629 4739719.148 8498849.384 3767884.246 6539893.336 5369111.646 17689926.24 16840352.03 15727279.78 5115230.645 C13487 Metofluthrin M+2Na-H Unique NA 405.1076 63.9 4 405.2089_27.7 0 3615042.435 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 779275.6262 2299274.397 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2784231.138 0 0 0 0 957912.7907 0 0 2521551.136 2720179.073 0 0 2850853.434 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1919867.126 2020122.328 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2222656.129 1859872.137 0 0 0 3690337.361 0 0 2391451.123 2169413.648 0 0 0 0 0 0 0 0 4987980.202 0 0 0 0 0 0 0 0 0 2056970.05 1817699.995 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4060533.187 1823130.93 0 0 0 2785193.121 0 0 1631029.287 1768994.82 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1067002.304 1208373.31 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1546790.911 1479579.569 0 0 5802722.772 0 C14922 15beta-Hydroxy-7alpha-mercapto-pregn-4-ene-320-dione 7-acetate M+H Unique NA 405.2089 27.7 3 405.2243_62.4 0 201830.6681 16377822.87 15553659.94 0 0 0 140766.1085 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8651949.616 8123764.808 0 0 11945845.07 12225424.43 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4272893.489 0 0 0 0 0 0 0 0 0 0 0 4213814.336 3893577.743 0 2487803.922 3897512.479 8949533.967 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7396905.053 4004987.612 0 4932947.661 9157383.675 6380073.451 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6175208.791 5214624.126 0 0 C02821;C19988 Cortisol 21-acetate;Hydrocortisone acetate;Cortell;Strophanthidin;Corchoside A aglycon M+H;M+H Multiple NA;NA 405.2243 62.4 3;3 405.2444_29.6 0 0 0 0 0 0 2176803.166 4044264.238 6603879.333 4685480.627 6117453.029 4363149.294 7585013.48 3214351.397 3542498.323 4287942.151 3524676.868 3320405.775 5079556.617 4026559.052 5849880.284 6263651.112 0 7424405.309 0 0 7653209.93 9897680.813 4301429.576 2897162.049 7198499.911 6333389.285 1390579.275 5526500.667 6737000.826 11670890.45 6882097.634 5480205.345 5247133.4 8377820.24 7163703.921 5952345.933 2322269.039 3296765.611 0 0 0 0 0 0 0 0 0 0 3399658.66 790283.8238 0 6382562.634 4947392.375 2521939.454 3022117.602 4432167.634 6760007.588 6003153.451 2238421.374 5700507.31 3588024.54 4863470.851 6389022.676 4085307.346 8799572.316 5848083.801 0 0 5424405.674 10682948.29 8837264.882 4091036.069 4763749.499 6943309.885 3663866.165 4867182.656 6234491.292 8052845.766 3500157.696 8656391.738 5512150.702 7974491.529 5491668.334 5369593.114 4512016.963 7395951.977 0 0 0 0 0 0 0 0 0 0 4793010.368 5470453.229 4460285.773 3986532.708 8335319.95 9482708.291 9054997.688 5329042.313 4198275.938 2105186.203 5004879.358 6265737.602 8867203.209 6548865.392 3939641.972 7479540.761 6591601.239 2134487.142 0 0 5640076.661 4998783.983 4793079.277 3773796.494 4152361.303 6583659.438 8093926.066 4031895.379 4979627.187 6588620.91 10215171.47 9816072.021 3935287.591 4215321.007 1705352.183 6488450.509 6566100.306 7212748.963 0 0 0 0 0 0 0 0 0 0 5406047.586 3100213.681 2522072.856 3093970.392 2949217.144 4174688.47 3123550.907 3098536.233 5167552.166 4485039.375 5404080.665 6935297.267 0 3207795.517 9712854.975 4999564.334 7548124.472 0 0 8465958.852 3560941.235 6129235.17 5660082.319 6534264.423 5919185.724 8975346.808 5290639.582 10774000.14 12089796.61 4599489.579 5140668.312 6407141.675 7492198.974 5488247.429 3979397.278 0 0 0 0 0 0 C14645 Estradiol-17-phenylpropionate;Estra-135(10)-triene-317beta-diol 17-benzenepropionate M+H Unique NA 405.2444 29.6 3 405.2888_120.5 0 990748.7556 1076320.149 1115313.574 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2334632.324 2270899.216 3203116.143 620383.0513 1377640.782 1629117.648 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2424772.699 2456620.693 1579479.71 865132.9945 1922287.542 2169405.448 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2510801.854 1936493.16 2566953.154 2250880.024 1954961.401 2258030.269 0 0 0 0 0 0 0 0 296691.3911 294727.7561 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2254150.319 2304325.286 2775922.869 2130304.17 C10641;C15128 Aurachin D;1H-5alpha-Androst-2-eno32-bindol-17beta-ol M+ACN+H;M+ACN+H Multiple NA;NA 405.2888 120.5 4;4 405.3004_25.8 2834084.665 0 2482652.973 2291756.679 0 0 1858970.135 2408396.248 0 0 0 0 0 0 2543151.728 0 0 0 0 2064364.553 0 0 0 0 0 0 0 0 0 0 0 0 0 3227758.639 0 0 0 0 0 0 0 0 2791301.401 0 0 0 0 3215186.889 0 622338.0875 1205289.147 2912298.209 0 0 2380320.788 2264161.724 0 0 2740385.031 2141931.95 2323499.74 0 2989070.157 0 2108178.998 2570368.662 2822066.213 4583264.001 2837844.272 1513009.97 3039043.71 3269559.216 0 0 2101856.239 0 0 0 2455846.069 0 0 3797439.817 0 0 2907299.196 0 1815744.128 0 1866094.432 4682890.798 0 0 0 0 4746021.376 4603736.638 0 670036.9523 2514344.893 3312273.816 0 0 4316634.318 2502918.86 0 0 0 0 0 0 0 2400256.363 0 0 0 0 0 0 0 2510023.959 0 0 5841928.211 0 0 0 0 0 0 0 0 0 0 0 0 0 2529500.39 0 3867821.569 0 0 0 1740743.111 1122139.991 0 1541142.2 4064781.909 3037593.832 213032.844 0 2059647.173 2774309.702 2262237.352 3212590.472 3377963.887 0 0 0 2830809.178 0 3027824.646 0 0 0 0 3293512.372 0 0 0 0 2885125.896 0 0 0 0 0 0 0 0 2813928.438 0 0 0 0 0 0 0 1613518.362 2538287.675 0 2325686.363 C14624 Androstane-317-diol dipropionate;5alpha-Androstane-3alpha17beta-diol dipropionate M+H Unique NA 405.3004 25.8 3 405.3763_25.7 0 0 0 0 513899.509 955207.0493 869903.9502 1507071.024 665590.0962 1634977.1 1943485.742 5207828.428 0 4753434.393 0 0 1156765.272 1977736.328 10367146.03 736688.8053 3576053.674 0 1995570.655 0 2764454.511 2421531.571 1607306.373 3430929.008 1694429.849 0 0 2123150.141 1874701.04 1017050.356 571643.171 0 5923031.238 0 1905873.98 0 556520.7918 0 2131575.339 2792361.964 635721.0207 2770052.31 0 0 0 0 0 0 332534.0652 975168.6751 0 1081088.481 858078.076 1228772.884 3545903.467 375291.2127 0 0 0 1345824.262 986816.01 2668779.035 2178826.146 2173094.894 5315511.499 1190140.13 2244759.073 4815337.224 1659927.249 2669360.985 1175798.028 3126701.63 6251821.768 3890161.222 791624.2376 5222199.221 3327994.072 974869.3655 4048620.771 736628.49 1101106.679 2317246.904 774560.6491 1230291.249 771614.6191 2597156.039 1349129.659 5880651.399 902484.9807 647627.3976 0 0 0 0 0 0 557960.0542 575349.9053 2559860.162 754511.3911 1816172.987 1265207.257 2523478.223 2095531.414 0 3812777.249 5097840.297 0 7583998.205 0 0 0 1197956.958 4560635.969 909562.2429 2031720.339 437280.6369 1122504.36 3898084.998 5122562.533 1018882.886 2534231.505 2937409.39 1378164.057 2686512.332 6872477.644 1517266.576 1095572.941 1599791.065 4178141.276 1267154.201 0 1790232.057 728300.6579 1561292.591 1617739.43 674861.2129 2661090.063 0 0 0 0 0 0 3046010.575 1168967.553 1482452.667 1671535.216 0 2101135.467 0 1213881.929 1541777.524 0 1625556.445 2217320.753 1430992.424 11176411.7 1739543.689 1261293.888 0 1430676.498 0 3381042.798 941818.7228 0 0 0 820860.7509 4787345.793 4489285.502 4703440.143 1337932.726 1795777.13 0 1866340.918 1415465.705 0 2621666.884 1558181.105 1176926.894 1900741.022 599350.7157 0 0 0 0 C05424;C05452 5alpha-Cholestan-5alpha6beta-diol;3alpha7alpha-Dihydroxy-5beta-cholestane;5beta-Cholestane-3alpha7alpha-diol M+H;M+H Multiple NA;InChIKey=APYVEUGLZHAHDJ-TVRYRFOISA-N 405.3763 25.7 3;3 405.8525_72.1 0 797859.241 352116.5655 372717.3998 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1173861.183 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 383539.8637 381476.5226 1383410.25 945515.7849 187975.8301 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1048438.746 716108.2036 0 367208.71 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1639849.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365204.5532 587217.313 837034.7074 810771.0052 422553.1965 531189.5233 0 0 0 0 0 0 0 0 0 2071586.553 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 436068.0745 344481.0561 881255.032 0 C18100;C18101;C18102 123478-Hexachlorodibenzodioxin;123478-Hexachlorodibenzo-p-dioxin;123478-HxCDD;PCDD 66;123678-Hexachlorodibenzodioxin;123678-Hexachlorodibenzo-p-dioxin;123678-HxCDD;PCDD 67;123789-Hexachlorodibenzodioxin;123789-Hexachlorodibenzo-p-dioxin;123789-HxCDD;PCDD 70 M+NH4;M+NH4;M+NH4 Multiple NA;NA;NA 405.8525 72.1 4;4;4 405.8921_70.1 1145257.566 2690335.988 1546935.611 1960964.415 637127.1844 0 0 0 0 0 69887.94502 246953.6505 1427346.945 0 235385.9848 0 0 0 0 0 0 0 418128.5876 0 531232.3621 397718.998 256724.4373 451320.142 204919.018 0 337320.8137 0 0 270811.5591 143844.0978 0 355055.4497 274029.6823 143913.3544 292831.1997 173847.3751 263253.3557 0 0 472459.7291 478569.1504 1776219.142 1072719.855 1465510.299 602694.8603 624092.1403 860254.6324 619128.8577 1642630.015 0 0 0 0 0 499109.3862 0 613934.1076 512960.4389 1145346.444 309632.4319 1033448.285 0 399605.4876 517215.7603 0 0 0 374297.86 339374.3566 263640.9091 0 0 0 0 335306.7272 200705.3857 287480.1225 293975.5455 476099.0007 338971.6613 1150497.225 401813.6292 0 0 610815.9792 0 0 0 497247.1867 1037154.089 536209.265 0 866310.611 1118254.089 612630.1204 298365.424 733684.701 0 0 952647.1903 0 286884.9403 0 0 0 0 0 1673288.794 2079837.906 213249.6061 0 250848.2175 0 0 431036.9393 263247.5559 287328.9531 614602.4563 387904.9514 0 225853.8032 247842.8314 0 279566.9392 0 92936.01958 262855.7155 350236.4727 0 402077.2395 1889059.828 0 0 253642.5425 0 402639.2786 350354.3167 1128081.838 1111463.649 808543.7154 1305627.485 457226.9996 888321.3299 275936.8964 0 0 0 0 0 498596.6576 0 0 470980.7376 294756.3013 0 334882.7034 326737.2569 0 0 0 0 0 262130.0843 249619.062 2578579.879 0 0 0 0 0 128793.3855 0 0 874599.4633 0 321794.079 0 0 0 314703.0906 388486.2644 472333.5178 1222188.618 1036984.271 449521.1357 741313.2726 - - - - - 405.8921 70.1 4 405.9638_192.2 0 0 0 0 1195694.413 1281915.615 411117.3262 741484.7834 959819.2102 1165800.617 1176308.492 866541.3037 882701.1068 1142832.365 843987.6919 846868.6567 888552.1197 603688.2531 796988.6782 914842.5462 351840.1898 0 855925.8309 885913.3993 530699.0036 1042757.911 634644.799 1123689.77 962368.1258 649077.514 871585.5167 881758.5778 678832.095 884784.0477 897402.154 885488.2995 754917.504 798857.6266 746722.3109 1062201.417 733654.8203 643320.6337 643867.1562 908303.992 795505.8782 469998.937 0 0 0 0 0 0 950928.0202 950754.3189 919343.5825 591186.5129 833893.9096 728406.0066 953037.088 910917.1721 418610.6459 797065.0574 1313798.806 0 1048668.768 375995.0365 537469.5685 1173948.761 162667.2463 692884.2758 763869.1417 996227.6564 874483.8886 728460.6201 1101920.36 1107576.652 817583.8105 289592.8507 710783.2868 551094.8823 552768.1797 519143.8893 953745.5467 760700.7993 847867.7638 432573.6912 671495.3093 798548.7246 1070609.749 1170764.869 992528.3492 1078195.718 876621.7802 934768.1083 0 0 0 0 0 0 0 1012164.556 622338.5989 540677.3188 672155.6344 1085657.179 697085.5224 875100.3268 1018402.044 796401.657 678163.0649 740471.4302 447562.2551 843825.6641 592646.2047 761427.7657 818214.5458 1212290.124 1024483.834 964977.3661 777714.49 790981.4715 1183777.889 922691.8066 1280692.709 544226.0837 784575.639 792395.395 0 437603.5145 672786.7101 634348.6625 729982.1412 651084.5976 463544.7809 810962.191 1001718.444 746065.1943 1003889.92 967770.323 0 769421.9724 0 0 0 0 0 0 881011.5796 908223.1327 685211.9883 656889.4155 1102962.473 968701.1029 1060355.855 1075381.731 993604.3102 0 783854.7313 840343.5096 478274.5826 0 0 0 0 458933.7841 1026186.976 841773.1528 782254.5057 656109.4071 1044744.314 794285.847 940219.523 579975.0158 703635.5001 277310.4052 392092.277 1064639.505 1200440.991 1057129.817 334026.0174 542364.8389 743708.1562 960929.2455 407247.3075 0 0 0 0 0 0 - - - - - 405.9638 192.2 4 405.9677_67.6 12156038.7 21361481.78 21985480.57 17643030.41 3346752.081 3325124.309 5527713.999 2100870.941 0 1771154.587 1583357.284 1796652.402 2589375.319 3089895.235 1646649.094 2371035.195 3083111.689 1021455.037 1229248.328 2797278.639 1514884.24 3824069.094 1346526.553 0 3694503.53 3108024.97 776518.4354 983693.7896 1304239.994 2826911.912 3487260.881 842066.0238 744159.4641 0 1473391.469 0 2975324.534 2005934.045 2088121.215 1317161.642 917851.6417 4900036.081 1919755.995 747000.1047 3355714.286 3747630.664 23056091.13 22909568.18 30485976.84 31159183.53 20602315.88 20867828.18 2593059.806 2550396.441 1943536.674 2469271.776 2954720.796 0 1195025.29 2417095.899 2836405.079 8623674.342 3296444.034 2170158.342 3651888.606 2056824.783 1133152.395 2725059.348 2305683.596 3541688.431 0 1222642.158 2087193.521 2235450.504 3070792.878 887381.8529 0 1852754.865 866587.8049 590593.1558 3449203.156 3566751.113 3157049.738 588790.5093 2505754.542 3528197.559 2092401.917 0 3654768.042 1599799.757 1870686.542 1796400.579 3258419.666 3047771.077 18844896.28 18339362.17 29160886.16 28864743.85 21301011.16 20750370.44 2070752.313 2077713.078 2052786.34 2035486.937 1960370.71 0 1324782.052 821517.8673 8009286.685 5683779.764 5844556.557 1252296.282 596677.1311 3155441.498 1514216.526 1336038.331 2160033.296 534182.3874 842620.8746 4988212.54 2030094.689 2162961.9 832176.4859 1138739.438 8623641.682 2373822.431 3970001.649 3403673.885 4641761.213 10637369.77 675518.8424 2028476.025 1729750.884 889609.8782 604298.3248 802659.839 1067170.286 492071.5482 2947579.503 1348870.974 2970028.61 2667466.435 19717173.87 19885509.43 28725265.88 26215702.4 21108642.43 19914036.54 1773606.159 2053786.356 4001367.074 5229852.874 419460.002 1003556.14 618316.1473 377268.1248 868610.574 1502876.38 1230815.768 2023939.882 635952.6253 2613787.843 2161833.648 3192609.935 2920904.627 3554517.787 1857110.988 1927619.241 1869223.397 1158899.4 3479116.498 2139280.884 2992460.125 2300249.399 2601459.631 2072767.747 7201754.687 4229319.298 560703.4447 2023330.79 5284883.323 1158383.636 1041181.631 890936.7303 536891.3995 3121111.416 2822599.526 20060823.37 19701947.88 27165091.93 19588568.09 - - - - - 405.9677 67.6 4 406.052_78.6 0 0 0 447777.1574 853501.5564 962749.1422 0 0 0 418041.0506 422106.0012 0 0 0 0 601688.7395 0 0 0 0 131156.6518 450095.5917 0 0 890771.0908 1197223.486 0 0 0 0 0 0 585614.7198 0 0 0 0 0 0 999231.0241 0 723037.8134 0 0 1160561.084 1084530.899 0 292288.2465 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 716353.5823 640875.5558 0 0 0 0 0 0 0 0 1138589.434 0 0 0 0 0 0 0 0 0 624265.0108 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 852154.1442 0 264312.7953 433266.6544 0 273121.9056 0 0 257557.1287 0 0 0 644948.8573 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 912010.3416 707373.7053 0 0 0 0 0 708212.9318 0 0 0 0 0 0 0 0 558448.3104 541954.5184 0 287676.29 0 0 C18547 Boscalid M+ACN+Na Unique NA 406.052 78.6 4 406.0815_98.1 0 0 0 0 1349626.403 1484268.331 343583.6918 487976.8569 1219685.611 1285938.117 1723107.564 645099.7266 0 2204514.258 1345284.123 1188119.314 772824.4724 580216.374 1903864.899 0 1787573.108 1285133.954 699602.7557 0 2086732.245 1288651.3 401188.6318 1882956.673 915404.3648 0 497073.6856 907723.1786 1128599.815 814539.2404 924908.3193 516641.4422 438042.8161 583772.4934 610761.4929 395894.4136 102912.3926 597837.9188 1995650.009 1254538.983 1656364.252 1689216.813 0 0 0 0 854761.382 0 572836.9831 209149.7562 289840.5256 0 0 0 0 314963.7056 0 0 1668707.654 0 592504.119 0 0 766779.1454 0 0 0 0 0 252613.3629 0 1591507.097 568356.0717 0 0 535961.1032 721686.5969 0 1196744.562 778113.008 1004641.641 0 874695.7983 508644.4618 655271.2429 1302269.789 723422.4508 1258875.793 2536191.654 2050553.205 1417201.818 1354625.609 0 0 396546.1466 820175.8515 385553.4976 141496.0788 2345406.837 418352.977 0 801645.7306 526361.7096 453545.5748 757068.8183 0 801028.5405 550820.9681 2243956.015 839173.2971 228337.6272 325465.2826 355239.0888 1180086.77 916523.6869 1367357.976 112628.3199 0 250440.8791 719625.1669 615077.7572 2124933.123 0 917615.293 1795349.851 792357.3866 2078253.604 594892.2621 968601.1958 444600.4556 979007.1478 678050.0534 476370.7334 710968.4322 2403858.589 842650.9302 2003878.775 1769998.964 601520.8502 931425.8365 0 0 426546.7261 512481.4787 167450.3164 0 1989308.631 0 0 0 647703.4005 790076.0354 720948.0452 879678.7863 457465.4577 475897.8165 1938088.011 1526366.32 2657908.382 1010605.799 594486.9469 1006912.21 919803.7028 0 0 1826150.416 1543674.237 575301.3728 361147.2507 943281.6598 1651081.338 2692867.766 1284255.586 659893.4515 2354628.391 1366043.041 639557.2965 1634612.742 940983.5732 1343138.837 1284544.659 1353653.758 1454732.224 395063.2477 312236.1399 0 0 C08406 Glucocleomin;2-Hydroxy-2-methylbutyl glucosinolate M+H Unique NA 406.0815 98.1 2 406.113_59.8 0 1622875.391 748611.2205 623281.3089 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 628622.4083 1025059.783 636080.8392 1650835.203 2126380.329 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1085649.679 396924.8173 912374.6592 783888.6921 882083.1557 839405.9613 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 935563.486 752828.1925 779258.3951 617391.5551 897894.6263 1147185.14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 666533.8354 914014.5874 686407.8856 0 C10431;C10433 Caffeic acid 3-glucoside;1-Caffeoyl-beta-D-glucose M+ACN+Na;M+ACN+Na Multiple NA;InChIKey=WQSDYZZEIBAPIN-DUXPYHPUNA-N 406.113 59.8 4;4 406.1319_69.6 0 0 0 0 5198125.776 5444726.035 815324.5105 580539.5378 6838931.079 1105408.854 1501582.973 4248028.526 2764958.603 754445.8838 983630.6978 1315688.361 2317934.401 277561.4391 738701.4583 0 1129985.511 1118761.413 928317.3915 2395550.492 5216430.352 5817945.138 2103181.674 1250751.24 1034416.861 2511670.931 1583018.236 1933659.483 2868692.409 1547800.187 842743.6583 4399611.487 2765635.069 1056793.563 432873.598 1839998.45 620502.2413 2186262.509 1007612.531 390217.1473 4724628.206 4915602.525 0 0 0 0 0 0 1449973.35 1370087.14 1221903.639 0 651392.3482 614164.5085 1132596.536 2510682.696 791515.5782 950045.1957 3773122.485 1450512.216 0 753246.4881 1515936.35 1077706.914 2880663.883 2403496.708 705488.922 5225126.654 3717366.848 3850195.943 6153008.101 1366611.72 1918643.061 428087.5097 999141.2559 3278428.692 1535744.627 1315989.968 1139871.533 4660928.653 410522.3161 4994304 2300156.35 2020277.706 1099497.215 2666160.332 404037.0789 2573054.25 5475623.616 6919627.322 0 0 0 0 0 0 1436824.545 1942053.632 1780516.511 1606912.094 1925131.226 1359103.394 1773653.444 1143267.805 0 13194919.94 2483979.876 856922.5409 3434471.201 1460515.136 1590911.159 1466742.083 1562641.614 1619045.394 1400782.013 1292676.577 2438800.89 2796588.615 1134791.397 1599632.727 3172154.214 1810618.155 1247197.505 1776417.152 2616532.246 2893399.717 1974817.856 1670908.291 2938329.772 1320956.257 2512499.059 1343677.406 1495379.603 1376882.918 1077807.366 1563819.325 2971993.544 2863629.511 0 0 0 0 0 0 649353.6709 1358629.704 1010514.87 0 2759651.87 521142.1619 1694655.563 1363247.474 1120934.591 0 784253.7536 5024657.53 2076527.33 2673512.422 2310492.667 0 0 6611326.116 187644.5265 3672301.272 3318488.689 1632083.662 2237028.785 884079.6021 183615.8817 5149128.625 2793486.307 5054542.852 2976258.524 553538.4845 2331973.96 2640812.166 1723294.755 1789753.972 1438685.407 2226384.511 3021402.345 3361864.627 3524551.367 0 0 0 0 C06830;C10959 Anisotropine methylbromide;Methyloctatropine bromide;Thenylchlor;NSK-850 M+2Na-H;M+2ACN+H Multiple InChIKey=QSFKGMJOKUZAJM-UHFFFAOYSA-M;NA 406.1319 69.6 4;4 406.1769_36.5 0 0 0 0 4764433.449 4418925.735 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4592653.614 4857396.935 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5255904.594 5002157.288 0 0 0 0 0 0 1750195.075 2139700.26 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2916944.055 2549024.307 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5385567.175 5243053.939 0 0 0 0 0 0 2662980.981 2682032.553 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3025742.139 1975741.392 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5957451.404 5671421.147 0 0 0 0 0 0 2630858.757 2756777.933 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2703440.73 3004634.579 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5967100.602 5917076.423 0 0 0 0 C18502;C19061 Flutolanil;Phenisopham M+2ACN+H;M+ACN+Na Multiple NA;NA 406.1769 36.5 4;4 406.2799_10.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202430.4105 0 654158.3099 952355.3811 709264.5527 0 964937.2032 489152.9441 106920.0268 148173.4714 174470.6889 0 0 0 0 0 0 0 1575670.312 0 0 0 0 0 0 148779.1655 0 161132.4502 150974.8065 121252.6834 0 111548.9596 0 211819.8238 199057.7136 0 0 166608.1844 235081.3194 186602.2522 223115.3531 997334.7987 0 2212093.856 0 0 0 0 0 0 0 0 0 0 0 0 231141.55 199630.0611 210123.7326 225802.8149 230909.1826 0 180880.6823 234851.809 0 0 0 1105950.981 0 0 226902.7505 259204.6693 222883.9381 0 0 838247.9199 175982.5563 177996.4067 0 220905.9586 0 261088.8263 262167.16 258194.4162 262442.3231 246545.9465 381908.8709 257465.5397 368286.8702 264549.9706 0 0 0 0 266269.5362 0 0 502993.2758 0 0 0 0 0 245861.9114 265777.6057 247277.7784 0 0 0 0 0 0 534079.3694 0 0 0 0 0 0 0 0 246625.8457 0 0 0 246413.4605 0 - - - - - 406.2799 10.9 4 406.2901_29.1 0 0 0 0 2041613.763 1937776.704 2170236.973 2862682.613 4751364.411 2896276.774 3772240.564 3455225.658 2339132.867 2611769.222 2285154.14 3172836.021 2196137.108 2487356.55 3464341.225 2772877.182 2821744.229 4845517.61 1668112.589 5546049.055 1919395.156 1265014.951 3950977.46 3888953.559 4772016.712 9241617.143 2646071.327 3656806.498 3875286.263 3780392.561 3372755.302 8445724.607 4454905.207 4344199.116 3008745.328 4740490.687 2780378.279 2633247.592 2328829.589 2482901.151 1790088.218 1845492.792 0 0 0 0 0 0 0 0 2594764.121 1951963.092 1943592.703 2960967.761 5630911.077 2421686.782 2158113.177 3360032.59 4760591.801 2152448.382 2973711.058 3229437.532 3055690.406 3340148.365 2828429.236 2809364.362 5090448.758 4011174.962 0 0 3826557.342 3899305.332 3486969.18 1891728.634 3001887.205 4585332.994 2523167.558 5315609.961 4490811.936 6938815.097 3287582.428 3958708.734 2541692.267 3085174.914 2915892.168 1761104.963 2199785.644 5284250.049 0 0 0 0 0 0 0 0 0 0 2372132.576 3743465.063 5338680.037 2380089.228 3676886.966 5845823.93 6435026.142 2959926.522 5579108.559 3720751.886 2739088.311 3669315.907 3883077.341 2510839.565 3723644.667 5523630.714 5338836.213 3274112.923 0 0 3038433.911 4899915.79 4597482.439 3002278.836 2952105.313 4214617.081 2640270.927 1685952.321 2294558.235 2268673.032 3257782.257 4158752.639 1948051.951 2503714.964 2371726.249 2741244.686 3187482.339 3451339.04 0 0 0 0 0 0 0 0 0 0 4340808.037 2668722.765 2336441.453 3605695.279 3717133.508 1725899.813 5695093.039 4807008.022 3720835.361 1830376.67 5127996.417 3302322.792 0 5183068.274 2818447.216 3400031.303 4759742.541 0 0 3082281.273 2073215.557 2911269.281 3039515.81 4617155.867 5278297.299 5261959.664 3682992.606 4943819.429 1681145.737 2409568.529 2915434.999 3655138.431 3180403.032 2028324.928 1055091.257 0 0 0 0 0 0 - - - - - 406.2901 29.1 4 406.6816_58.6 3577334.712 17383464.27 15203464.53 10544950.95 4043446.019 3516324.837 5294671.583 4826904.838 3245141.974 3413245.934 3687798.627 4120129.362 3951843.561 2545764.874 4717001.121 3618208.669 4626352.15 5265644.303 4243054.651 3633148.221 3577364.844 3717421.214 5956766.224 4491466.992 3792393.31 3757872.796 3916023.955 3435404.642 3055223.076 0 2862972.206 4098856.804 3182705.666 3450627.175 3868926.517 0 2568110.401 3865587.343 4766351.139 4589104.016 4368378.727 3598670.94 2866268.67 3199274.192 3724023.576 2929939.875 16601370.83 16476698.92 19672392.5 18030551.3 17143869.27 16047086.55 5935118.091 5652576.542 5240941.359 6122510.344 5509508.355 6751981.871 5751887.725 1747889.881 6676855.224 5241345.694 5124218.567 4579061.679 4118630.582 5785700.312 3179878.1 4989138.788 3691013.624 3732906.722 4792719.41 3941054.301 4504862.855 4680087.053 3303964.833 2281823.057 5701018.715 2379431.819 2236862.546 3975978.707 3141782.615 3785591.317 942170.7207 3282584.625 2374539.321 1960755.255 3626174.191 2793233.645 3946232.6 1892131.838 3460810.569 2789494.679 2726020.652 2935154.494 14369564.4 15172589.09 16147670.62 14050824.04 17358576.45 17540991.06 5468830.848 5516783.281 2905371.266 4325234.965 3249012.602 4398805.876 3470559.306 4214351.676 3381972.224 0 6672624.897 4690643.64 3611917.803 2727667.844 4511643.533 4463168.456 4097551.58 4436290.264 3697040.573 3673839.954 5299461.7 5442292.783 2486731.577 3997681.55 6505679.834 3668917.066 5461285.014 4165483.935 2331229.408 3845752.269 2822653.513 4433262.202 3066278.105 2268101.636 1494099.467 4376828.78 2648659.186 3368862.165 3338144.899 3098383.898 3762181.864 3611958.665 17008928.41 17053778.45 14916648.77 13494611.11 14872138.87 17030270.44 4781187.008 5034772.569 3075378.259 3736764.311 5799513.542 4681127.556 2947663.387 3523862.091 1841750.134 4035260.772 5582501.065 3435470.582 3433876.334 2503090.864 2261721.436 2838513.984 2971300.527 3504526.49 3474092.797 5056819.792 4809027.38 2546755.091 3669196.014 3426083.708 5300530.607 3172914.372 2670237.405 8870184.366 3601200.162 4331504.157 7617389.262 3058593.657 2935263.969 2674310.671 3854903.359 3332135.989 2349767.034 3680053.169 3693739.583 16849604.44 17769846.67 13920136.29 3677128.602 C18638 Aclacinomycin A M+2H Unique NA 406.6816 58.6 4 406.7717_59.4 5946597.028 4936056.473 3921774.971 5150837.791 5910169.994 3209322.501 4337371.14 2810082.31 1988889.765 2221205.486 2106901.364 0 1571157.944 1755119.77 1203963.531 1972640.181 2118180.48 1777261.315 3882898.922 2066687.784 2411116.028 5481976.258 2438436.466 2375763.611 2378729.4 2642630.556 2588529.739 0 2020770.939 0 0 2471265.003 0 2016318.214 4280738.844 0 0 3192406.415 3386968.404 2702756.086 5707197.661 2295862.926 0 0 4805872.885 4238433.915 5293701.087 6974929.078 10098707.5 8894114.311 4160911.522 3952749.53 2101938.253 2618745.696 3237550.536 6194492.736 2318131.854 2380962.316 3683282.532 3481199.181 2598200.672 3608993.108 2739624.753 4841022.883 2020522.553 3042844.268 2989219.589 5030642.071 2892245.925 2456513.205 2707745.641 1500435.969 2671336.228 2843170.339 2658111.155 4828296.092 3432978.463 5039200.452 2493650.642 5754792.858 3871006.492 4418188.503 1776554.602 3874728.449 3504407.011 4050794.317 5570578.994 1900782.512 1831774.146 2768490.231 2320023.748 3136383.608 1790603.173 3130368.767 4441765.649 4919668.331 5611865.445 5017773.349 3499842.494 4437789.139 3654556.838 2842789.833 4354125.726 2621662.822 2105530.922 3903344.558 2140557.425 5130686.799 2792740.981 0 2877875.918 3973600.654 4190140.642 5591608.956 2429834.536 3499577.946 4460414.933 6312455.706 2974134.109 3710462.167 2757154.06 1889512.028 2928455.568 3079026.015 3388824.457 4560042.445 4928620.149 3429595.42 3660367.691 4609160.445 5599676.805 5883724.591 2689356.179 3429333.426 4762105.691 3816195.722 3285235.201 4975742.295 4899383.05 4317353.619 1085219.087 733948.9894 4072635.573 4779412.275 6264783.355 3887705.245 4825117.977 5326880.749 2033470.77 2665720.013 4715052.798 5273973.624 3343444.162 3325597.453 4867887.196 2827132.129 3510213.735 0 2415739.892 4561207.41 3543502.646 3006087.696 4220517.55 2437972.228 4861890.303 2819146.363 1727266.967 1818060.893 2249502.679 3865503.367 4824103.202 3861189.441 2823888.408 4143670.529 3102839.164 4309186.579 4403795.556 4122824.522 3866920.532 4476196.791 2229391.456 2805084.436 4800359.299 1745898.027 3115457.44 1936036.165 1795265.55 5557409.704 6090131.796 5268065.079 2550268.623 - - - - - 406.7717 59.4 4 406.8181_70.4 0 940628.9981 0 0 0 966652.0923 0 0 0 396121.3582 0 0 0 0 0 0 0 0 0 0 0 446849.4498 0 295781.5811 0 0 0 0 430499.0573 0 2190833.69 490971.3066 442538.7754 523867.2514 541710.1551 0 0 354907.6891 321234.1787 0 510128.0811 0 578074.4114 476179.503 0 0 0 0 0 0 0 0 0 0 0 755954.2288 0 0 644089.6439 419281.667 0 0 0 386494.4642 0 0 492542.5728 0 0 0 0 0 0 0 485411.7133 0 0 0 452632.7667 606194.8951 0 834143.5215 289129.3762 647343.6782 0 0 677692.2817 0 254347.7564 620397.7202 0 0 0 0 0 0 0 0 0 0 0 269981.0584 425131.353 462537.082 316557.4988 0 0 686606.2782 650290.3976 0 0 0 0 395374.0564 0 0 0 0 0 0 0 0 1722468.295 0 0 0 0 0 0 0 0 478504.0355 0 0 400671.4117 0 0 2439003.587 438016.8734 0 0 0 0 0 0 0 0 0 0 0 0 882844.4573 0 0 0 864054.9087 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 406.8181 70.4 4 406.9078_69.7 3592104.768 0 1008248.745 820322.8373 1946988.473 2292875.185 1565369.726 811570.215 823996.4202 976492.0831 1302708.916 857527.2718 819591.5222 894698.0534 166149.3581 1691277.508 464592.8626 0 1606173.925 797455.5803 1217744.648 1402544.102 1813487.824 607094.0065 3371405.016 4155022.716 451499.2104 779450.2479 891490.1819 1330601.657 357624.3691 911490.4377 1953198.68 613555.3436 913266.0751 734322.208 617046.55 454938.1282 925510.2656 191596.482 125887.766 1372361.523 1933134.376 1743211.374 4040636.494 4356229.175 1419447.215 1064392.467 0 0 2258386.099 2873028.377 3353774.437 1403222.247 690880.1491 941518.6086 1140435.447 1251980.275 0 0 0 0 712109.3022 0 0 0 0 476430.6086 0 0 0 1144809.657 1569543.956 2254159.536 2328507.197 810415.8655 0 0 1891281.395 477211.4772 2394531.877 0 835342.9248 540500.7234 707922.2312 456825.4228 612932.1153 2055519.143 2969933.266 454031.6486 2963137.915 403828.0838 961772.1248 977166.305 2078039.571 2072678.804 0 0 2517242.475 1363421.419 2067081.932 0 2242535.75 431318.5588 454696.2953 528936.8771 1560592.236 852262.5471 859098.1017 0 1057098.643 0 1764315.037 862749.9178 0 0 1328319.644 585351.4699 591597.0477 730108.2672 1548686.27 4468115.484 250327.9089 607020.7781 1298203.946 1115987.676 0 591552.1181 1680083.887 1379600.482 1399759.862 506152.0636 715108.4215 0 529855.7235 2840568.513 130964.4178 503153.5675 1351657.975 2043519.506 1548092.61 1368681.493 2002616.661 3175744.172 0 0 987262.995 877593.2897 542489.61 0 1915727.094 3255611.569 0 0 672013.6546 694768.4236 878984.0993 1048291.137 676026.0212 544614.1403 1587409.521 1084851.413 2486769.826 1281804.074 5108664.906 778545.4636 714175.7942 0 2693844.712 1415662.618 1091713.379 736039.0979 0 800941.1745 1259788.434 1937476.068 1089046.399 589011.2778 1968765.884 926200.5539 2384061.893 956214.0447 766727.754 1001619.45 807900.1662 1420399.899 1464507.503 1042323.727 581526.6769 0 1621406.95 - - - - - 406.9078 69.7 4 406.9276_71.1 0 0 0 0 0 956284.4022 1090813.515 0 1822074.65 0 1170751.059 726213.1087 2622194.041 789423.2918 284808.7053 1494542.645 0 0 2430920.021 303568.6472 0 1092130.25 497553.5613 774830.05 0 1017332.724 956367.6274 0 923058.3229 0 611850.063 867314.1121 2463133.074 1302439.817 3260746.461 1074749.236 677667.0629 844481.0305 768065.7804 2223933.298 1593404.949 1265011.68 1243282.466 1760912.823 1023233.918 155600.3851 0 0 0 0 0 1172374.402 377303.2205 331694.6338 825167.099 1841310.677 665101.7416 883712.2694 1278509.151 0 4524377.659 942485.4922 2056256.672 1083761.867 1374741.586 979172.0492 2169238.855 1159032.392 955350.2186 1594764.488 1026862.228 892483.0205 366877.104 302550.4462 288912.3083 1007312.882 835070.9263 1195944.165 1092180.139 919589.4862 1030766.349 868515.9626 1394196.384 606001.5681 980554.3568 2970879.496 774510.3477 1019357.3 1242937.895 4907333.97 606040.5223 787878.8316 552132.7953 266587.757 655515.0319 426830.6775 0 0 0 3233156.825 330948.3022 303403.2173 5147005.525 1021210.927 5325759.455 832141.6265 863022.4178 923438.3957 1149808.727 0 3194443.157 851366.4192 1702698.504 1319559.298 1021036.117 962435.43 1430527.684 837140.5205 1210679.306 733543.2558 314359.3522 403129.7685 1730834.585 1257813.112 444092.176 660123.8081 558918.2114 1267699.233 1183794.581 1948398.608 1680998.371 1162954.503 915667.4188 680050.0199 1304239.901 300922.2779 581395.349 1104312.446 1278908.252 475725.5542 342772.8903 1027560.714 0 0 0 0 0 0 327538.1622 404412.7601 1168382.831 841686.2117 648215.5708 626485.6885 606626.4674 297236.3929 1169184.371 2314034.769 822900.1658 2363534.166 807367.4308 754016.7962 1547092.182 1974383.168 8186966.641 908175.321 1060398.016 302650.1689 294456.9789 1625718.216 556707.8311 1237404.045 1560831.887 799944.2481 1586360.452 1936358.501 1194433.643 782033.4698 2208366.433 599714.1203 1215793.838 932663.8956 1068814.34 1213681.123 851331.1237 618909.3452 630379.2707 0 0 0 0 - - - - - 406.9276 71.1 4 406.9522_66.4 3228402.823 8082573.956 1497394.258 4853583.467 5299393.597 2125830.92 1757013.287 6778738.193 1050417.814 1262425.212 5994832.162 8412007.602 5238685.649 5036832.233 4354605.717 8372553.086 12511368.19 11710996.25 9681215.313 4601734.053 11134935.05 2002362.061 1921476.86 3314878.052 2629544.181 7362118.058 1332706.572 7787003.436 4054693.178 1645050.986 969798.9337 924777.2649 2885713.013 9427265.009 1457533.997 1963970.925 8744591.085 3891606.689 780761.3524 855955.499 990118.3346 1565992.727 10878080.8 7173978.835 1642965.89 1720830.604 4394580.622 2136735.122 3434986.304 20003241.34 3563780.523 3998659.163 3862250.395 3359641.177 4156364.51 9988892.182 4555117.553 2678778.316 3487333.571 4483824.582 4489151.82 2941397.505 3751271.2 2333826.71 5505046.388 2557763.864 2181955.116 5125634.141 3445671.677 4218806.301 2390697.288 2307253.723 2331423.199 2365024.181 2067165.132 8418675.777 3133846.804 3000165.963 2802508.761 3178222.041 2544453.945 4552365.316 5255142.649 2758078.719 4926900.707 3414554.648 4791280.88 1986869.379 2830416.1 2940992.205 2847249.96 11509862.24 3155945.142 2829221.416 2284417.713 2257288.267 13071906.8 11077661.2 2425385.284 2130316.416 1875941.807 2112138.735 3450938.839 2821983.488 3432881.555 2115330.267 2333466.175 3772196.545 2624417.976 8632898.866 8006680.468 10032556.46 2567132.463 7065710.413 2618153.298 3329756.885 3658497.32 3047159.329 2291736.327 2946285.713 1797434.776 2055518.998 2713087.509 2661712.092 16352594.6 13476919.99 2540701.107 3639501.858 6401776.94 15812998.7 3619008.47 3921916.662 2963373.21 2236200.74 3149605.293 2313822.464 3248381.296 2794162.249 3299512.184 2315357.744 2673530.558 2654289.704 2154958.767 2180636.706 10719233.8 16501835.13 2757298.922 2144290.366 1818384.804 2463215.361 4207877.173 2506665.981 2578306.921 2566983.437 3078799.467 3111605.673 3274420.629 6001771.972 17026148.72 3810395.898 2692343.243 4570201.412 4362092.519 4521042.587 3855534.81 2713280.921 2934124.602 2240552.936 2509842.418 3136076.3 17251298.69 4624011.416 4042707.811 3159825.416 5133221.517 3233344.966 6069256.291 3798764.599 3410755.449 5180181.854 3158132.656 3858209.539 3884922.436 4257600.698 3134340.652 3009550.014 2923540.052 2077730.385 2160982.073 3800761.599 3509066.844 C06329 2-Chloromaleylacetate 2M+Na Unique NA 406.9522 66.4 4 406.9524_11.9 324880.0316 354069.2361 474980.4071 487853.4797 518339.7122 509812.6024 644193.1734 584044.787 715507.2788 648872.1948 701607.3016 777564.5988 728198.7114 735389.2251 813480.0913 911615.2269 981788.3964 1011490.119 962840.8212 916850.696 986652.1733 1020381.755 885988.4095 932687.6473 851096.083 880015.4758 872998.8132 946458.3268 1084613.458 912232.1175 947340.0441 901341.8183 896370.2413 940660.8019 962150.7139 1088225.695 1055937.706 935091.028 1078078.78 1095018.657 1073377.638 1014459.294 1088075.523 1217469.873 1128607.724 1100955.138 1000875.862 931134.2047 1029154.998 1265696.418 1154621.203 1190301.088 1073958.102 1161430.833 1130399.716 1100890.452 1367833.903 1190300.218 1188871.434 1214666.091 1142033.812 1200338.239 1147564.262 859711.7953 576037.8265 629742.4845 679994.3439 660968.7254 776896.2393 680820.6497 695728.6559 681233.2227 761218.174 732248.1828 721561.2945 692139.0095 753134.004 728685.5001 726838.0543 696717.6134 696120.6438 698523.0191 679919.8314 754866.057 741352.9129 800575.8439 745870.3412 783142.8211 762812.5093 797576.7888 812434.0569 735182.2932 832858.8865 787998.8898 734641.2803 736318.5361 763889.8961 761367.7605 832576.4694 761598.3244 770042.248 717258.9594 712062.6249 772971.8509 739146.6814 787099.1754 767314.3885 685912.8325 699403.2241 674071.4534 786070.2838 263366.9651 980404.9345 914746.5718 738351.2359 907993.4504 1007441.437 1026140.652 886321.8821 883662.2311 726587.1917 963346.0858 777264.1827 843688.2098 1025578.653 1281381.647 1389208.711 992769.4056 913692.2222 1033470.664 1081982.756 1082093.234 767114.0861 957521.9449 930991.722 971904.3306 884018.6445 1080395.707 993930.8714 1039714.143 993996.1978 1030519.446 773774.0213 768890.389 754892.2765 730332.7932 857931.9379 700778.5166 769866.6079 936418.2162 763152.3253 842521.6114 820334.3455 808207.0379 768505.6003 749522.5481 802148.7132 774763.1993 492331.5162 948096.5915 943490.0297 776147.4609 975057.3961 706327.8361 695874.8198 513754.9513 481993.1553 934547.2345 880704.7536 1095463.289 964204.8624 1201134.838 1030229.556 982169.9042 1022092.901 1042923.681 947679.3105 1115959.147 1424693.416 930665.1008 954234.3675 960747.438 1084501.268 1065705.863 1020596.245 966638.7858 1000356.182 934749.0925 853326.0221 776554.0838 1048033.112 C06329 2-Chloromaleylacetate 2M+Na Unique NA 406.9524 11.9 4 407.0893_99.3 0 0 0 0 0 0 350956.8747 482964.3026 0 235071.4962 0 0 0 758722.3261 0 0 1143789.438 249852.2143 283347.8363 209342.8491 0 0 1177554.485 393396.3955 0 0 0 597623.5073 603344.4448 0 0 267519.1125 0 0 0 0 0 0 392702.5535 0 259976.4172 2963757.339 677702.1471 0 0 0 0 0 0 0 0 0 1264835.262 0 146372.491 0 150444.912 0 379757.5125 0 0 909743.3307 1399286.619 241149.7923 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 726231.4732 0 0 0 0 398040.2964 0 0 0 0 0 0 0 0 0 0 0 0 0 0 440226.0521 0 0 0 0 472192.9297 0 0 0 0 0 0 474167.2343 0 0 0 517175.9716 443374.3826 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386537.5428 0 0 0 0 0 1315368.647 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1124136.023 0 0 0 0 0 0 0 C06969;C09768;C09773 Dorzolamide;Antirrhinoside;Catalpol M+2ACN+H;M+2Na-H;M+2Na-H Multiple InChIKey=IAVUPMFITXYVAF-XPUUQOCRSA-N;NA;NA 407.0893 99.3 4;4;4 407.1078_63.2 0 1902945.482 757443.0243 883131.6592 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 467346.9589 414053.0115 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285744.1055 734809.845 796971.6291 535214.0762 438568.2681 1107086.727 852586.1646 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2054954.013 0 0 0 0 0 0 0 2107409.962 0 0 0 0 0 0 0 3205308.737 1931744.17 0 0 0 406848.1489 1124151.718 413640.4376 670706.4425 793406.9591 856873.129 1582219.945 306593.5193 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1298003.535 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 683807.17 0 0 0 54093.63693 0 890139.0752 1095994.523 543203.678 632836.0545 836251.2156 694546.8841 234804.0239 0 0 0 0 2054764.541 0 0 0 0 1221608.384 0 0 1869037.815 0 0 0 0 0 247120.3725 810089.3271 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 566186.9405 0 959301.6307 725170.1345 671677.0484 0 C05993;C06241;C09138;C09583;C11870;C15772;C18573 Acetyl adenylate;5-Acetylphosphoadenosine;N-Acetylneuraminate 9-phosphate;Nagilactone C;Vernolide;Gibberellin A8-catabolite;DIBOA-glucoside;24-Dihydroxy-14-benzoxazin-3-one glucoside;Cyazofamid M+NH4;M+NH4;M+2Na-H;M+2Na-H;M+2Na-H;M+ACN+Na;M+2ACN+H Multiple InChIKey=UBPVOHPZRZIJHM-WOUKDFQISA-N;InChIKey=SQMNIXJSBCSNCI-LUWBGTNYSA-N;NA;NA;NA;NA;NA 407.1078 63.2 4;4;4;4;4;4;4 407.28_30.3 9258526.767 3201543.624 0 0 0 0 0 1921119.756 4662273.077 2974693.339 2371904.817 6100720.619 0 1481925.953 3496804.926 3118620.395 1161498.536 248618.2262 2025744.834 2878172.568 3143720.042 4246168.327 0 3396045.642 0 0 4773586.903 4446979.796 4268640.341 0 3000951.522 2110404.166 0 1737694.948 0 0 2026877.963 1564483.042 2478138.96 3032933.195 1248933.408 877460.9907 4153865.653 3240387.587 0 0 0 8535063.802 0 1699598.952 0 0 0 0 2367353.567 1700830.36 0 1955647.53 3483358.522 2247456.481 2028236.268 1975453.09 2549637.783 2229998.996 2155214.112 2427126.389 2080944.631 2693285.243 2184744.271 2165201.225 2744598.782 2824556.497 0 0 2598044.422 4704779.108 2075345.215 2112599.837 3364172.301 3709524.736 3072651.131 3179178.726 2372072.468 4903149.503 2010613.728 0 2100976.39 1982116.998 2726417.963 2403477.849 3304389.853 2849116.835 0 0 0 0 0 985384.9064 12796807.97 0 0 0 2500245.091 3691013.352 4724591.103 579065.8111 2441620.722 2379920.756 2665671.162 4135693.25 4357261.999 4982808.41 3233930.696 3639209.909 7137419.422 2554869.913 1912355.124 1738183.523 4713347.007 2728360.385 0 0 2334679.638 3564859.104 1586293.671 993947.0044 1284066.01 3956052.461 5923479.211 0 253941.4578 4201407.665 3880681.717 1919085.32 2271629.25 1201711.29 1628672.21 1660203.979 1201603.905 1549038.059 0 0 0 0 3144157.2 0 0 4513745.129 0 0 1892476.74 984053.5866 827340.6753 2366554.685 933942.929 3335341.628 0 0 2314512.09 654977.2249 2315346.798 3378111.387 0 1075524.567 11355495.97 1912877.164 6008500.553 0 0 2223256.719 1991549.523 1836473.675 1716419.5 5772675.974 2377179.414 4500366.234 2050423.226 1668353.553 3949238.202 1591184.684 5773549.274 1881450.833 2555652.962 2184617.516 881685.8801 0 0 0 0 0 13006181.36 C01292;C04643;C10298 3alpha7alpha-Dihydroxy-12-oxo-5beta-cholanate;3alpha12alpha-Dihydroxy-7-oxo-5beta-cholanate;Ardisianone M+H;M+H;M+H Multiple NA;NA;NA 407.28 30.3 3;3;3 407.8888_69.8 1062355.662 550180.0337 637610.5404 517126.6617 839199.466 629607.4088 176854.1975 0 0 622203.2593 1255370.139 0 2219743.322 0 100180.8351 352805.6453 0 0 1235575.021 460554.8253 0 1376941.843 612384.3898 672570.2153 569184.6003 643810.7228 255386.3618 225547.9186 744561.8606 0 1026758.117 1310526.864 2315996.221 638253.6305 0 0 243184.8747 234047.4615 171138.4206 257854.3247 406191.5234 395659.8782 935929.7243 0 613364.6847 547697.4552 566363.2511 491102.1293 236020.579 483586.4022 395124.6993 0 345145.4468 405211.08 279635.8478 209759.8117 0 384465.1681 0 614576.5499 355915.3987 228202.8948 2397757.713 449504.4785 759785.0381 663053.1908 0 329091.0092 387069.1713 655618.3905 449722.3557 299786.6732 387113.636 378373.0547 272816.4394 244427.7806 0 0 0 429608.5842 516589.0185 451315.9718 505606.2287 402652.5791 395063.0415 966664.3364 2479136.776 1167303.305 753166.9068 389157.5317 374267.6256 0 477671.703 428992.3029 329126.581 0 542368.7831 343512.9343 0 267134.3931 273495.7922 255391.1876 0 0 886536.5155 666605.2049 213071.6953 0 0 0 404367.9676 589317.0095 972943.5603 2880633.455 1115239.394 0 665078.3123 609735.1652 540369.3263 238034.6549 252812.8042 230692.3065 0 465383.3774 201274.0764 189143.6462 238938.7321 0 286444.2328 653185.7337 1827275.208 199224.1516 304147.7454 2888803.008 434109.3624 243587.5396 301280.1116 414738.4771 237921.6076 0 380768.8109 377772.906 339053.142 314428.4199 418734.0217 250195.1191 520838.9386 0 123590.9015 96061.44379 0 2413645.287 0 961069.8101 293601.6783 0 1050729.158 1219498.492 160934.3382 175602.932 279700.0279 468523.3327 0 0 1369830.842 42631.40653 0 118388.1889 79797.66863 0 0 0 0 1403585.35 638728.5137 0 2251584.039 1551859.455 213895.5184 0 905109.3169 1182872.598 916134.5482 0 521108.055 878706.9459 256424.5905 338311.5839 232438.625 205535.8349 512315.0408 - - - - - 407.8888 69.8 4 407.9262_70 1583280.655 523686.1818 87833.6779 540423.5679 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303768.3467 341874.3999 752392.3486 785598.7511 424457.003 501040.7926 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 407256.2428 464526.68 730141.0952 1097711.493 397411.1919 387021.079 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343762.2987 410783.0473 1262953.115 972437.1575 437487.3386 736738.5492 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354002.6837 257126.2235 1127955.582 0 - - - - - 407.9262 70 4 407.9392_71.8 1352945.993 607786.5026 648157.5074 856998.6233 326437.0269 340800.1586 0 0 0 0 0 0 0 0 0 0 908416.509 0 0 0 0 0 0 0 336730.5371 392894.9632 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386980.6473 289684.1714 1248193.13 1259539.592 2314983.328 900443.8539 659651.0705 652209.5806 0 0 0 0 0 0 0 0 0 707057.6586 1446616.467 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309514.291 0 795094.005 734305.0551 998623.9275 1281471.615 1379618.246 1133507.814 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235984.3725 150013.809 948918.1305 1059894.96 1634812.985 1220235.427 1436711.683 1202880.722 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 32903.78929 169846.7622 1104748.035 1025343.273 1335594.666 2051585.709 - - - - - 407.9392 71.8 4 407.9559_13.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 42121.4391 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55271.7705 69549.05601 0 0 0 0 0 0 0 0 111340.8119 108533.2668 103027.9929 107011.0549 96114.63502 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 117998.6897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114115.419 0 0 0 0 0 0 0 137838.9214 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149862.0107 125727.6826 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179482.7773 0 0 0 0 135293.8709 0 126333.5118 0 0 183039.2107 0 0 0 0 0 0 0 166984.0757 0 0 0 0 - - - - - 407.9559 13.3 4 407.996_194.7 0 0 0 0 903762.0933 0 0 0 0 659567.8454 1109955.495 619418.0007 0 614792.7533 837250.5184 731279.1481 0 0 450811.7374 658412.8867 0 1019984.874 164101.2595 0 0 615653.3767 868476.0948 564882.7399 395746.6147 552902.9147 650369.7224 703800.7871 226657.3023 618558.255 1023215.54 488822.6777 0 902418.2744 388017.8274 768137.4703 574761.8423 1043713.679 1353909.096 1154729.27 1133747.79 1037087.624 0 0 0 0 0 0 815901.3392 0 643713.1745 0 0 460284.6531 543869.4054 0 0 0 1157721.17 0 553964.4683 0 0 0 410045.6427 636443.0963 477906.143 610943.7574 390577.6699 344574.2976 804962.5692 1064497.412 502093.028 213411.4858 587810.9546 452366.1634 294914.9222 279564.3433 983966.7771 997512.0653 1041557.699 293158.9153 561594.2439 623047.6819 859766.3884 1670411.562 772499.7038 1033260.754 788243.2649 1569364.205 0 0 0 0 0 0 391276.029 331817.6848 576071.6996 0 728836.6698 784951.4552 888985.2294 593168.8258 1382531.662 626467.2613 820977.9102 688836.2892 1284093.962 1089885.42 579689.9756 854498.5495 619201.8785 920866.421 1145268.519 1143980.808 235261.8182 211323.5351 1094699.354 643532.6735 729226.2986 788956.8887 886271.4194 931888.0562 437167.7948 739127.6479 1152001.354 683872.0229 626734.5648 317810.4057 1014710.331 865654.866 937216.8273 747348.9805 0 1035544.558 885159.7829 1094513.189 0 0 0 0 0 0 246728.8157 380512.1723 805800.3723 269045.7963 605276.6584 422250.8878 931030.0481 1044008.752 990985.2244 515969.0304 713212.505 1231616.505 510035.0118 492087.9582 653501.1481 351569.4198 644331.0069 803678.643 1041702.614 285551.4034 322624.0203 903192.8654 493901.7515 969073.8252 694486.0526 908729.5377 775521.1715 689568.1935 969759.1079 974020.5074 1043008.768 663445.3939 532671.9871 1217520.269 776147.0434 409534.3352 916732.9336 945738.6263 442057.6163 0 0 0 0 C13743 Adenosine 5-O-(3-thiodiphophate);ADP-gamma-S M+H-2H2O Unique NA 407.996 194.7 4 408.0069_61 3876838.137 4049090.779 649704.4471 1552084.255 352192.7394 337577.9104 1587454.193 547289.6094 104432.1887 0 1335740.288 1186841.595 0 284007.5139 0 0 0 0 1067572.51 0 1200226.594 0 0 0 459967.2343 500157.838 0 2034168.709 0 0 0 0 385309.0459 0 0 615666.0854 1562626.251 165319.0767 1869465.888 0 0 0 0 0 432297.8369 425913.2516 815817.9347 796218.6316 1745474.507 0 1314034.498 0 1833171.991 0 122549.1812 583284.6197 0 1136752.886 0 0 1365218.464 2341546.279 2595561.842 2247096.846 0 0 4837800.891 0 0 0 0 0 0 1523741.288 0 0 0 0 0 0 0 0 586902.5683 0 0 0 0 2870425.466 0 0 0 2280010.317 388939.2932 285830.5467 0 0 4047212.517 1747031.802 0 411546.2035 1076849.891 138692.3891 3093651.403 777112.7925 0 0 0 1094253.868 1211054.093 0 0 0 0 842993.4761 900850.3615 0 0 595442.9449 0 0 420058.1963 414255.2418 0 0 0 2119414.501 0 0 0 0 0 0 0 0 0 0 109964.0644 0 0 0 794767.8477 553949.1905 417960.6812 0 1836316.975 908067.6738 634729.5874 876557.8113 1111282.158 2357095.398 2377609.404 269169.9922 0 0 0 295341.7384 0 0 0 0 0 415176.9554 0 0 0 0 0 319786.2091 2125157.783 452969.065 0 0 0 387015.0591 767502.4111 0 1226594.627 491187.7751 0 620490.0013 0 0 0 2586975.937 0 669086.7148 591219.9872 1067544.646 1361366.994 268114.4494 5939090.889 C08069 Econazole nitrate M+H-2H2O Unique NA 408.0069 61 4 408.0704_69.6 2842112.704 1789830.329 2088317.123 2207620.091 2163228.783 1807143.008 0 0 0 0 0 0 1833081.958 131082.982 1740268.156 248296.5377 81118.04981 0 0 58583.19293 0 0 1532597.035 0 1680064.657 1575998.1 1221816.831 2476912.918 232283.4175 0 0 172619.6908 0 706244.0504 226468.7139 35464.99323 1292903.634 446650.3778 220482.6084 333151.6716 299549.3252 578627.7279 0 0 1508691.142 1706056.9 1936561.931 2110911.575 2230262.794 2383249.155 3573170.891 3776618.675 849650.6073 897587.5595 0 317379.7385 0 0 269271.0226 572576.4702 471546.2095 367713.554 0 686676.4311 389257.1398 359757.6214 0 407043.5312 802008.3308 263443.1125 252922.1541 260715.2479 667575.4287 996989.4313 271534.953 251813.597 182647.62 527803.9161 521766.6641 170059.3905 690902.4135 435298.2715 391480.0473 265362.4194 475903.0894 1164615.476 574156.0075 637314.6385 180977.7384 620724.1735 0 222468.7756 1301367.893 1546039.909 3461573.013 3533220.874 2316377.797 2223257.618 3531796.398 3437315.316 922148.8783 713748.8582 0 0 1047767.182 416230.2675 304550.865 0 0 0 425992.7417 650216.6611 0 0 147114.9338 0 494734.4948 53194.68836 188904.9641 1100226.351 823451.8156 705737.8414 132543.1641 458748.7866 145445.3066 225905.839 232423.7715 400131.8469 391809.1131 1024605.052 489418.2511 291071.5563 599628.5196 132708.639 617535.3703 153078.3803 216780.2254 973551.6934 1030987.447 399718.1597 1191501.356 1375175.944 3097054.307 3315280.85 2121792.117 1491438.99 2113810.194 1356342.133 1306226.636 697334.0756 276015.4982 512541.5808 381399.9369 1107577.872 405154.4889 737131.8937 554338.8152 896980.3904 398882.4993 0 1049028.204 471298.9177 155907.9445 0 0 706751.3081 598112.0378 624853.5378 613032.1351 615997.5044 231624.9721 1118181.159 286394.8304 251841.858 505038.3748 599308.1117 0 1436978.477 629292.8832 699002.8761 876218.0269 422948.2462 312550.4699 0 268391.7601 910061.3699 1133007.389 1760971.78 1409902.508 2586546.386 4196656.389 C10836;C18763;C19594 343-Tri-O-methylellagic acid;Quizalofop;Aflatoxin-M1-89-epoxide M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple NA;NA;NA 408.0704 69.6 4;4;4 408.0938_93 1058233.64 0 0 0 943717.7389 1062085.889 0 0 478234.4372 494036.8954 585576.0063 0 763674.171 0 0 0 0 0 0 0 463637.7785 0 0 430529.7021 707763.1056 743431.1691 0 0 0 2581734.152 492717.1759 0 530201.2413 0 0 1064311.711 0 0 0 0 0 0 0 322673.7403 597950.0564 602836.3486 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365459.3668 315037.2315 0 0 0 995949.7195 0 0 0 0 0 265519.5829 0 212293.9522 510774.0093 0 0 0 0 0 0 0 0 0 650318.68 0 1339443.729 0 0 0 915111.0889 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 689624.1251 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 524888.1274 0 0 0 0 0 0 0 0 0 555856.5781 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C04734;C10147;C10834;C16822 1-(5-Phosphoribosyl)-5-formamido-4-imidazolecarboxamide;5-Phosphoribosyl-5-formamido-4-imidazolecarboxamide;5-Formamido-1-(5-phosphoribosyl)imidazole-4-carboxamide;5-Formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide;FAICAR;Gerrardine;Theogallin;9-Aminocamptothecin M+ACN+H;M+2ACN+H;M+ACN+Na;M+2Na-H Multiple InChIKey=ABCOOORLYAOBOZ-KQYNXXCUSA-N;NA;NA;NA 408.0938 93 4;4;4;4 408.3095_15.7 0 29468642.26 150714887.7 143427903.8 3663242.066 3665719.28 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3143937.123 3690579.001 0 0 0 0 0 0 0 0 0 0 0 734855.2708 0 0 0 13851377.06 0 0 4767532.968 4529357.927 129905052.6 127509830.8 23910775.5 35824913.2 175342333.7 167545633.3 5939414.311 6438626.776 9883069.272 5481516.823 0 0 5464299.549 0 0 0 0 6177288.137 4872109.958 4870023.469 4886119.7 4878521.818 4837189.038 4863686.56 4905958.082 4836503.274 6547016.327 6731823.007 0 4861649.562 0 7203555.77 4865887.521 4883325.728 0 4867466.274 4833527 4891522.853 4844465.402 4849091.639 4890180.877 4890671.523 4859297.633 4837667.933 4888069.108 4887439.957 6531718.373 6357495.462 189546952.7 181783024.5 34130595.72 41062934.15 195709824.5 198624991.4 7405033.502 7248469.181 6322786.976 6310268.606 6318569.875 6326266.86 6301360.697 6333679.297 6342282.162 6298909.835 6330396.729 6867104.123 0 6365479.214 6348031.189 6325143.171 6338783.78 6331048.527 6332865.365 6364506.051 7343200.813 7007444.581 6341291.589 6365316.355 6307228.151 6306316.83 6300261.672 6326237.481 6333701.06 6336346.337 6335519.348 6364095.095 6340400.762 6303163.389 6364845.914 6328942.244 6355475.182 0 6314275.152 6317229.463 7087926.243 7084000.945 190151080.9 185853084 39870051.68 43117530.18 158454994.7 166591192 2498253.796 2322184.93 1689531.033 1670405.189 1657334.822 1917342.898 1662243.417 1637855.776 1688119.485 1660733.88 0 1699709.932 1679912.027 1641178.742 0 0 0 3193921.493 1694748.719 2432737.491 2306827.73 0 0 0 0 0 1832713.352 0 0 0 0 0 1648960.845 0 1643532.372 0 2071609.649 2551313.19 2366003.096 162046879.7 153833902.1 38684755.12 4680444.843 C08669 Cassaidine M+H Unique NA 408.3095 15.7 2 408.6241_51.1 2485939.645 2210050.837 12988961.53 4001828.334 2545716.095 5586235.278 3440757.275 992029.1142 3811565.453 5889297.896 5460289.462 4773113.571 4226221.56 6027083.71 815413.8929 0 4396022.435 5039718.918 2269222.595 5247111.861 5251321.607 6578971.14 2798620.158 5620278.056 2823550.045 3943496.871 4601839.898 6355729.112 7312003.424 6205839.744 5973799.436 3831943.03 3519288.9 0 769532.5415 3088519.727 2574770.728 1700184.993 5360615.267 1587536.43 676047.0349 2521715.21 6021674.277 2040016.214 2701469.272 4138587.882 23832280.85 627027.5561 1579502.287 22106159.56 945037.2743 10885430.99 1667140.118 1776845.925 5147665.799 4217517.348 3276689.127 3786661.419 1945366.204 6430282.763 4230583.255 3229813.016 4813620.234 2446300.406 3208211.287 4321833.263 2068286.665 3288295.683 3005892.668 1233986.02 3640810.919 3105327.529 2213734.548 4409637.112 1781680.256 7834503.377 4866567.914 3158019.147 4107856.437 5434355.068 5859939.006 3908605.998 2989848.375 4027103.688 3356901.463 6979152.001 5359340.075 3384147.869 2028323.859 4056429.433 4002031.527 6600981.666 1779129.128 4149755.312 8651536.729 10645595.02 3301476.572 0 12257520.83 27811535.99 881188.0933 858277.6447 3259845.685 2374715.986 6963229.198 2814446.526 4464538.133 3199364.354 1577064.291 1645008.93 4723074.532 2050511.786 6789825.173 8380796.367 5212045.512 4366093.587 4370237.783 4867615.956 5339345.923 5664977.79 824336.7609 1401337.5 4050840.376 6564518.07 0 5349534.944 5737049.886 3434327.706 4988293.655 7071702.322 5015869.641 6390070.75 6458521.625 2506738.273 4028505.975 4717863.158 3895110.318 3026186.707 3801606.881 2979678.92 2371080.068 3925709.84 0 14889633.27 0 19289968.8 9358765.275 997476.7184 1351440.3 2010360.72 3093510.045 7087711.182 4764047.635 2556607.835 3010275.147 3114633.932 3646322.208 4108884.259 9777608.901 3655502.109 4114319.332 5498151.481 2666295.609 2670105.387 2981977.384 4255381.639 4426081.843 2884145.759 1533446.123 4268042.548 4991249.959 4096078.295 1809297.192 4762575.591 5334506.078 0 5501928.629 2769551.791 2516696.095 3424111.442 4079753.9 2972592.736 3255192.413 3760316.162 4879258.318 2382033.213 2333698.393 985357.6776 7975566.853 20842784 5609162.995 - - - - - 408.6241 51.1 4 408.6794_55 8102691.745 42770531.41 22728553.4 19744694.14 3815673.285 2684780.227 4563352.266 5175399.741 4228911.183 4102894.201 4735833.802 4983089.714 5193453.542 4512067.607 4975006.421 4913757.164 4390662.732 5738637.851 6459884.677 3707400.039 4057149.117 4182931.959 3193039.718 4228900.499 5489234.441 4307637.073 3603191.057 4143938.523 5008507.792 5260108.709 5292549.629 4738999.695 3440460.438 4923512.172 5642899.516 3752690.027 0 4511519.537 5099376.238 4721308.017 6282128.394 5680207.142 6122559.577 5157528.025 3838169.612 4842812.23 11957252.81 33849383.25 43262290.16 29483995.73 33575713.92 23337884.43 3332527.586 3507799.127 4755066.056 5539205.049 4291584.812 6355697.599 7129458.788 4840599.849 4791012.672 4925477.969 9835064.139 3915983.573 3691041.458 4291192.887 4402129.519 1971751.039 5339089.389 3384112.186 3781088.554 6421351.248 2476389.78 2800880.509 3401489.595 7356024.887 7367762.105 2508184.206 3681855.863 4688198.834 2445587.491 5589451.187 2163373.135 5782614.076 5389856.45 5851053.517 7399729.898 5779816.781 4455835.61 3892954.88 4089525.547 5410555.365 3662298.626 4376010.615 16293750.25 31405364.72 28197185.43 22370007.17 26484515.06 18624114.22 2986501.677 2600208.189 2289178.952 3300431.64 5722183.799 3208720.971 4619560.847 6603280.382 0 0 6905640.205 4734652.792 5209149.24 3252519.97 6401607.835 4523701.605 2637739.674 4717322.49 6282593.055 5893101.073 3198928.471 2665191.885 3556904.265 5145330.143 8453575.98 2012865.07 5879476.842 6424486.472 6333325.117 7322036.43 6548552.782 3702134.178 6559781.396 3612964.084 3413427.084 5400830.923 4552677.442 5351086.189 6913971.011 5564579.298 2894251.568 3453086.036 36672610.24 27816547.75 19942316.24 11748957.57 24553662.59 37306557.23 2905903.657 3320772.211 6518824.529 1595813.002 6433866.486 6096020.039 3516816.352 4644049.011 4788047.698 5503711.175 4487585.112 3715202.545 3718516.309 6262559.996 3222998.956 0 0 3664876.341 4888231.697 2402051.958 2553895.865 6204583.961 6814828.495 4985179.563 2177126.434 5897047.243 5711168.567 3488948.55 6832824.787 2548609.675 7797995.301 5709413.554 5048958.828 4529557.997 6750092.347 5054928.226 5999735.1 2155418.186 3271326.129 35339213.96 30464045.28 6619942.732 9676680.782 - - - - - 408.6794 55 4 408.7683_58.6 3048279.987 9479490.971 6955601.49 6821151.954 4866684.518 4003614.52 3247274.858 3232972.887 1960880.866 3133143.287 2129484.049 2052536.368 2574487.072 2058793.866 3152399.304 3324482.561 4157108.66 3850406.12 2143403.575 1938558.984 3592193.918 3426070.073 2639843.592 2813595.258 5758296.989 4857778.449 2937640.064 2897831.522 4802308.416 3085150.36 4161497.396 4254709.943 3161786.066 3031034.96 6219906.687 3225341.98 5016969.922 4184836.09 5771685.412 4124699.552 6245449.264 3085838.093 3329463.355 2998068.258 4760213.431 3530683.971 8185564.32 8905248.879 10831995.57 11867479.31 6641268.639 6885239.285 2347190.629 3707300.627 3109498.847 4092585.93 4164937.102 4196984.04 4568757.32 2479550.304 5080239.146 3859797.873 4733073.563 7211464.696 2722492.516 3904309.67 3008085.67 4643802.86 3228680.158 3386178.295 5641130.925 6861923.859 2700574.277 2659323.068 3405103.6 3994216.963 4600210.035 3212896.888 3719119.442 3665984.868 5626934.673 4943145.689 2240164.519 3168834.212 5009425.534 2838115.764 6538620.468 5383927.002 4368016.201 2955831.884 4311972.699 3285001.861 2869009.895 2559259.802 6364034.243 7393182.322 8362584.097 6543001.413 7307279.471 8858739.528 2918468.004 2680424.612 3391740.204 3820650.201 3539427.052 4007564.489 3119714.236 5714892.338 1502688.724 834212.6657 6507434.79 2708321.996 4448582.435 3245310.048 4670009.986 4664803.931 4138558.298 3791374.21 4884281.691 7813901.048 2410758.896 2462499.262 2919379.201 3615680.718 3415532.563 3395153.817 5183322.532 4930585.249 5873525.781 3163643.198 3824426.183 3930465.014 3902897.094 4279968.435 1538069.522 5148061.328 4950546.785 4675135.468 4507832.157 4676780.262 1927987.049 2213864.895 7805576.254 8162009.411 12018206.99 11890776.4 7620174.669 7627777.085 2816410.363 3389603.454 4951444.196 2826840.118 4467478.336 4092355.956 4171120.438 5570567.584 3699200.317 2700738.559 4291655.424 4162093.837 2520740.627 3230075.266 1810006.821 2308605.011 2251334.359 4497788.293 4428177.311 2774032.549 2829239.621 4926999.934 4732043.357 4130224.457 5098814.609 3140961.883 4028797.394 2820006.717 4237875.437 4022355.209 7638437.798 3433994.268 2918029.227 2246135.254 4872710.17 4016829.245 5144529.175 2977849.306 2505391.853 7179732.35 8591703.106 8631479.463 1657024.151 - - - - - 408.7683 58.6 4 408.8587_82.9 0 0 0 0 0 0 0 0 0 133551.7353 0 0 0 0 297530.3813 0 0 0 0 0 0 0 0 0 0 0 0 0 298623.9943 0 0 0 0 0 0 0 0 0 0 0 0 0 340848.8579 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 843531.1777 0 0 0 0 0 0 0 0 0 0 0 0 154486.0931 0 0 285361.523 0 0 182452.9924 0 0 306180.827 0 0 115266.5943 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336152.4537 268483.7267 0 0 0 200226.5004 395555.2014 0 0 0 374485.8778 0 0 0 194027.2336 0 196796.7792 0 0 0 0 0 0 0 0 280211.6379 0 0 0 113529.9159 0 263517.1747 0 171549.3418 73019.21812 0 0 188712.1669 0 0 0 0 0 0 0 0 0 0 205583.2457 149936.784 0 0 0 0 0 0 0 0 353818.1434 0 0 0 0 205147.3907 179627.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185993.3626 0 0 0 0 0 0 0 243351.438 C19003 Leptophos M+H-H2O Unique NA 408.8587 82.9 4 408.8752_60.4 3594697.69 8324513.02 11865313.42 9749335.367 1328930.51 1845736.199 840954.4393 905303.5656 1150418.711 1339868.518 702286.9565 1877406.679 515262.2251 0 473609.2113 649361.2707 500599.0913 759625.0943 1005478.692 940511.4937 1774347.391 943542.6416 851290.9391 856667.2128 1491943.297 1113490.772 527731.1317 1181050.247 1486076.634 0 1041725.696 806282.4169 0 776956.4103 601344.6854 0 0 378940.2594 507534.4348 724878.2094 901593.5689 645154.7558 561859.0317 922816.1687 2214478.251 1870611.409 11299364.3 11057207.39 6855388.78 8792492.387 11387616.43 11076454.16 1174629.471 1374671.837 1486918.008 2046711.254 2159626.698 2614181.383 1420592.199 1341671.091 1978495.561 1030994.705 2519203.627 1465026.599 1472508.302 1700773.927 1155730.035 1981309.455 1315258.701 1342134.865 848880.5919 589091.3382 1054955.257 1333414.566 1031004.14 1812101.985 538684.1953 990421.743 534907.0797 796148.9794 1490778.562 1045199.797 707535.2105 779174.8086 490924.0701 945470.4993 672589.4462 920253.3655 1089201.971 1563877.587 2393234.712 1096401.812 454800.4448 365546.5917 10055676.5 10509424.52 9496329.039 7019558.277 11796090.05 11245841.08 1438134.428 946234.1996 3966434.946 770557.9377 2092834.079 581047.8656 911655.4216 3040233.785 0 0 0 1244399.37 0 695531.1015 1125061.1 683569.4831 635124.8277 1071917.108 839873.2071 1289439.673 757378.9812 1271105.382 329755.863 0 944259.7561 934206.0269 711225.003 1477762.054 1868492.524 1165465.999 1641668.293 638499.3312 481371.9476 591057.8303 1840864.029 673349.1665 585335.776 770639.4163 4751162.692 238861.4791 779526.6305 660383.587 10447757.71 9838699.364 7001278.036 5125230.892 11233303.79 10850580.6 736527.7738 836940.4941 1658138.446 841967.8001 1654826.276 773831.2968 788299.3627 718761.7629 0 0 1131180.957 1009759.573 0 1170073.463 0 0 0 567077.3659 1140231.181 787359.125 717654.3062 0 747616.7009 1825595.781 1526243.195 650054.4872 834393.6926 2701851.189 0 846915.1201 0 590854.537 981882.0472 0 689044.4258 684459.0557 0 732703.4782 636790.1028 10682761.18 10791241.75 5503386.298 1028658.271 - - - - - 408.8752 60.4 4 408.919_25.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 85538254.45 0 0 0 0 0 73118391.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3072266.032 3002339.691 0 5902513.118 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3071963.136 3118951.851 0 0 0 0 0 0 0 0 3051977.204 0 2558978.909 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34814544.92 58426482.97 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 408.919 25.8 4 408.9392_70.4 0 0 0 0 473618.8418 374984.1926 744004.0197 267348.7893 1872693.467 1542579.036 2735772.2 543031.5346 846171.184 417621.221 94286.88605 527090.6202 0 46529.71143 409460.3252 1306206.671 846277.2511 413940.6942 561323.5218 287677.0229 252219.2878 407622.9545 1193545.135 735379.8037 473774.0854 0 371786.7529 1609367.534 640988.801 1812411.219 250496.6624 0 1293256.365 1064872.778 238153.3497 288870.2773 524234.2825 2286676.566 1469426.998 422874.9152 1802943.288 559834.0028 0 579897.0688 0 0 0 0 0 420563.0303 550256.6836 811480.299 502362.7289 496541.954 1284795.176 1232763.23 413212.3979 458535.4004 1169706.834 0 333091.8843 1146908.299 443934.287 644064.3541 660535.9597 648785.2628 198186.7603 1364706.991 843228.2901 1243836.855 409261.5154 690634.7512 1554942.46 429586.8506 483474.2963 380655.9991 646615.5159 623021.1674 448630.6077 465743.9018 1357085.29 1985803.942 465459.04 511801.5477 395865.2173 3246468.88 1311582.975 443419.7368 575373.0934 180300.4414 0 0 0 0 0 0 1119802.688 103697.5594 531172.6967 160374.9798 802593.885 1530198.471 884679.4058 1730773.487 581598.8565 2115519.624 0 655054.7836 505054.423 756158.7736 417903.6746 783482.3651 309303.0896 521148.7913 821079.1218 571237.9443 146182.121 515716.9058 556927.9286 359190.9545 433977.7935 348220.8745 391476.3574 261116.8924 440256.0531 510972.7748 537815.9266 2053409.113 1637236.482 357371.1656 651551.1656 600804.8733 971028.8589 334616.2109 2465953.737 1462821.203 1115635.422 693497.6733 0 0 0 0 0 0 487909.5104 459000.8224 793108.7163 471942.9391 546665.5302 513513.2096 633846.7642 484544.8335 0 0 561158.7677 605635.2719 740475.7346 734966.714 1109517.639 0 5669177.336 718822.041 520580.8603 489561.1384 473279.9529 685756.1719 581197.9941 680412.5451 0 790491.8737 671961.6704 549480.1137 622050.6594 571105.3111 0 682743.4623 638658.3966 557368.1872 932395.3661 676084.579 598690.6558 636836.9463 569556.3082 0 0 0 1881425.357 - - - - - 408.9392 70.4 4 409.0809_89.4 0 0 0 0 1481532.087 0 0 215154.0841 310746.1144 0 0 0 0 0 0 0 0 258933.4374 0 0 0 461530.6781 321709.7778 0 0 0 1532487.951 578855.8902 0 0 0 0 333004.4742 0 433155.5456 0 0 0 0 246319.0597 411747.2622 499383.5545 379119.3422 0 0 823911.4797 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 601802.9105 0 0 542029.9232 0 0 876639.9482 0 0 0 1580067.286 786047.5719 0 0 0 0 0 0 0 0 241111.2016 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378575.582 0 0 0 0 844810.6174 672624.6131 2673823.083 0 0 0 0 536374.0596 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 507391.2608 0 331009.8428 0 451920.125 0 0 0 0 0 0 0 C17939 10-Hydroxycamptothecin M+2Na-H Unique NA 409.0809 89.4 4 409.1227_44.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3610430.508 1495393.011 0 0 0 0 0 0 1165645.073 0 0 0 0 686085.2151 0 0 0 0 630643.4409 0 0 0 0 0 0 0 0 0 1077658.384 0 0 989883.3037 0 0 0 963333.8336 0 0 0 0 0 0 0 0 0 0 0 885824.5322 3194909.927 778565.3595 0 0 0 0 3727103.447 863265.6327 0 758367.6968 1638436.41 1042347.866 1062036.014 1139114.553 0 1103189.453 0 0 0 0 1413356.93 1778003.906 0 1488217.234 0 0 913856.2643 1007615.357 944430.5509 0 1267050.113 756356.0955 668886.1074 782459.0168 0 847823.2859 0 0 0 0 0 0 0 0 0 0 0 761311.6085 0 0 1087408.086 1001244.7 0 0 0 0 738380.3905 698971.1462 0 0 0 1692340.169 0 862743.2031 0 823766.0889 1330120.388 0 830884.7025 1073866.501 0 0 2513614.835 717655.8099 0 922537.1635 0 746545.0218 692516.3486 0 0 0 0 0 0 0 0 C02750;C02999;C03579;C09270;C09284;C09307;C09310;C09585;C09607;C14948;C17757;C18389 Sinapoyltartronate;N-Acetylmuramoyl-Ala;N-Acetyl-D-muramoyl-L-alanine;Gibberellin A8;2beta-Hydroxygibberellin 1;Isosamidin;Peucenidin;Pteryxin;Samidin;Vernomygdin;Zexbrevin B;2-(4-Ethoxyphenyl)-5678-tetramethoxy-4H-1-benzopyran-4-one;2-Descarboxy-betanidin;Nicarbazin M+2ACN+H;M+2Na-H;M+2Na-H;M+Na;M+Na;M+Na;M+Na;M+2Na-H;M+2Na-H;M+Na;M+ACN+Na;M+H-H2O Multiple NA;InChIKey=ICMUIFDBEVJCQA-DBRPSDITNA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 409.1227 44.2 4;4;4;4;4;4;4;4;4;4;4;4 409.1619_26.9 0 0 0 0 6909433.381 6921251.008 0 3668124.064 0 0 0 0 0 3095705.042 0 0 0 0 0 6576249.379 0 0 0 3016879.515 6808057.452 7149861.299 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2080241.575 6645985.95 5430695.817 0 0 0 0 0 0 7971837.382 7764405.304 0 1600469.946 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9254563.221 9015627.967 0 0 0 0 0 0 0 0 0 0 0 0 2378015.984 0 0 0 0 0 8476936.193 8042199.147 0 0 0 2591757.573 0 0 9153656.688 9012975.647 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4339408.092 0 0 10042078.67 10219892.46 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9172777.314 8749930.334 0 0 0 2568897.936 0 0 6337758.846 6596643.761 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7100687.754 6670123.783 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5646513.237 6028054.738 0 0 0 0 C11710 Devazepide;MK-329 M+H Unique NA 409.1619 26.9 3 409.1746_27.9 1025881.663 0 0 0 1343306.68 461888.8182 2404614.32 2680309.993 7193259.496 2489895.153 3192752.201 3203684.399 0 3142945.816 2527097.096 3135648.174 2560505.751 3482709.616 4041579.755 944791.2905 848007.183 4579057.17 4867734.078 5228878.148 0 0 3895431.27 2823361.714 4909655.893 0 2409617.013 3202527.528 3511653.367 2726799.515 2358466.493 0 10647996.09 7911292.416 3046360.521 3256793.835 1783896.052 3529691.414 5429141.001 1399953.303 313893.5045 0 0 0 0 0 0 0 0 0 3833864.691 2490757.602 1539166.576 0 2610198.065 4375520.467 2493158.196 2597180.215 3826245.995 2393621.829 4344948.426 2479761.63 1943436.735 3244970.959 2730405.903 3177229.002 3013229.485 2217885.401 0 0 3177433.7 3372701.329 3156034.629 2832968.357 1682220.924 0 2649798.042 3084919.156 17395950.58 4545522.197 3396263.19 0 3314021.626 3216688.674 2243574.279 3156511.571 2133568.965 2998043.509 0 1891731.923 0 0 0 0 0 0 1355917.565 0 1179382.674 3749274.447 6735849.658 2886132.312 3853986.127 677678.1988 0 0 0 3732125.206 2323957.135 3125175.255 5131376.729 0 3684809.032 0 3886512.505 4491471.71 1897423.584 0 0 6869896.34 5065640.779 0 3123368.941 4408446.541 2500168.443 1520422.868 3079473.03 5748110.853 0 3577697.252 817609.8624 2222537.806 2928903.779 2013060.572 1568544.033 3211700.012 0 0 0 0 0 0 0 0 2243148.687 2206114.079 2812341.91 5370334.097 3849966.361 10202106.2 3470050.639 3183361.788 0 0 5608405.16 494178.7481 5714361.243 3123555.219 777312.5409 0 0 3935433.363 0 2140531.005 1941987.747 4374200.264 2681320.491 728179.2355 1586992.194 0 837518.7562 0 3591248.151 4039281.247 2570511.374 3264324.681 0 466865.7304 770763.4157 1590504.183 4830548.536 1910020.426 1695953.931 0 0 0 3640024.88 C06842;C09046 Beclomethasone;Bleekerine M+H;M+H Multiple NA;NA 409.1746 27.9 3;3 409.1813_60.9 351503.4224 2867480.726 486560.492 242160.9424 0 0 1698880.479 0 0 0 0 202721.0001 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7714881.056 161330.0975 37098.93146 0 0 0 71905.34313 2431393.904 0 0 0 247469.3881 271593.5328 1024229.627 1872770.807 237948.0845 182657.3349 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1364103.139 0 0 0 0 2981564.958 0 0 0 0 0 0 0 0 133804.9063 0 3561234.853 2721900.856 467421.8047 474385.3469 0 0 0 0 4858460.191 0 0 0 0 0 544455.3575 0 0 0 0 0 0 0 0 457730.7732 0 0 335384.4104 0 613155.8359 0 0 0 5877156.138 811094.5333 1673147.939 0 0 0 704445.9658 0 0 0 0 0 0 0 598563.1893 0 1990870.98 1363811.286 223205.2942 108835.618 854318.6673 0 0 0 0 0 0 195154.341 5411297.983 0 0 4142980.739 39264.10423 130669.4646 2818406.766 0 0 0 0 0 517392.1291 128213.634 315629.6892 230382.8729 0 1389128.296 2541284.611 1235795.129 140637.1779 0 779430.2969 254453.0001 324365.6936 181308.701 40053.63077 0 0 0 0 165832.3212 0 5123776.602 0 C06842;C07124 Beclomethasone;Tamsulosin M+H;M+H Multiple NA;InChIKey=DRHKJLXJIQTDTD-OAHLLOKOSA-N 409.1813 60.9 3;3 409.1867_45.1 18322888.84 20698343.07 12416744.88 12337750.14 0 0 0 0 0 0 0 0 2692880.784 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9305606.894 8903692.7 14155926.59 17568368.69 12716441.37 11260318.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3537818.648 0 0 0 0 0 0 0 0 10270539.64 9202378.758 13837326.03 14557352.35 12537111.16 11774708.29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1415858.877 0 3325298.633 0 0 0 1535470.455 0 0 3400243.109 0 0 0 0 0 0 0 0 0 10621481.72 10011153.77 14039608.43 11777645.78 10229051.23 10487884.94 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1908469.986 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9168038.033 9497190.05 12709072.68 18593047.3 C00806 Tryptophan;alpha-Amino-beta-(3-indolyl)-propionic acid 2M+H Unique InChIKey=CBUUWFVFZSZOAK-UFBFGSQYSA-N 409.1867 45.1 1 409.2545_29.8 435527.5233 0 0 0 0 41315.35707 946560.9187 538333.31 328554.6867 1380652.715 0 0 0 1026250.979 0 0 134781.2121 702881.211 0 0 0 0 983175.8641 0 0 0 0 0 0 49860542.26 0 0 0 0 0 40923679.25 0 0 1385557.892 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3428921.353 0 0 0 0 0 0 0 0 0 0 0 0 0 7511913.299 4630944.609 0 0 0 6207234.217 5555760.201 0 0 0 0 0 0 0 0 0 536559.7967 0 0 0 5769937.439 0 0 0 0 4927094.809 0 0 0 0 0 0 0 0 2056450.087 0 4788998.031 0 0 0 0 0 0 0 0 0 0 0 3708476.553 0 0 0 0 3095497.521 2146004.268 0 0 0 0 0 0 0 0 3764721.327 0 0 0 0 0 0 0 8199631.516 4438820.294 3523263.685 0 0 0 0 0 0 0 113377.1652 0 1207340.742 0 0 0 0 0 40279346.09 36475812.86 0 0 0 0 0 0 0 285114.1874 0 0 0 0 0 0 0 3283589.223 0 0 0 0 0 0 0 0 0 744790.4415 1151839.487 0 0 0 0 0 0 C02571 O-Acetylcarnitine;O-Acetyl-L-carnitine 2M+H Unique InChIKey=RDHQFKQIGNGIED-UHFFFAOYSA-N 409.2545 29.8 1 409.2712_21.9 658883.8066 0 0 0 411694.4294 0 0 446378.0952 182014.8535 0 0 565093.5124 542360.7007 679674.757 654867.1053 195567.4645 0 527462.017 1312551.487 0 489492.3558 270621.9728 0 850651.7784 0 224606.9875 0 1744402.701 97702.02416 38476442.69 592197.6681 430978.6081 0 0 0 29281855.48 220242.8157 0 904308.3048 558706.4514 0 0 0 303880.5733 211410.3763 331955.9019 0 0 0 0 0 0 1710739.121 6347287.457 6125099.116 0 2141101.2 0 0 1883024.42 1582853.12 1584549.375 4457753.488 0 0 0 7302364.666 0 6131596.78 3593488.068 3905977.716 0 0 4196259.686 1368731.922 11975458.14 0 0 504103.0797 1649336.7 2516105.513 1478395.221 1203398.989 0 3540248.296 729121.8942 0 0 620586.8972 3200539.959 1062716.274 2493323.965 3212021.589 1939302.577 0 2528283.562 0 0 0 1253956.826 2132258.714 0 2784814.537 0 607303.8679 2541684.964 0 13832522.16 2788206.934 1862696.13 0 4534505.196 849542.956 6603872.123 3464488.539 0 1243096.023 0 4199955.108 2480866.018 4464118.788 6346780.215 1191002.272 0 2501470.826 695156.2216 0 0 0 0 0 3864469.428 0 0 0 2293605.229 843607.4276 1599496.041 15406207.13 0 0 2930332.976 667615.743 750251.1778 0 0 0 0 773482.2513 313748.8311 247575.8276 0 0 1187663.074 2319092.38 0 34771057.7 0 0 0 0 0 0 0 0 1194605.572 3901689.62 251471.1404 1476247.07 0 0 0 0 3736586.899 0 0 2347021.617 0 0 0 0 2272810.824 1126402.818 0 1299965.451 0 302829.8089 0 0 0 0 C08581;C08686;C14663;C19901;C20591 Azafrin;Heteratisine;Testosterone isocaproate;17beta-Hydroxyandrost-4-ene-3-one 4-methylvalerate;Luffariellolide;Fusaproliferin;(-)-Fusaproliferin M+H-H2O;M+NH4;M+Na;M+Na;M+H-2H2O Multiple NA;NA;NA;NA;NA 409.2712 21.9 4;4;4;4;4 409.314_25.1 0 11729242 49705095.6 47585980.41 6406436.97 6057939.076 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6143472.89 0 0 5556758.817 0 0 0 0 0 0 0 0 0 0 0 0 0 7922900.957 0 0 6461362.933 6053866.623 42245066.51 40787648.35 11950705.85 6253961.38 39148091.56 36735741.78 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43975852.09 40986702.51 5386769.185 6970585.715 41733349.94 42539042.25 0 0 0 671427.474 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1823967.645 0 0 38552923.23 39004116.43 5481697.209 9714992.315 42930722.6 41544285.04 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 39684016.3 38434725.81 7756995.535 0 C08669 Cassaidine M_[+2] Unique NA 409.314 25.1 2 409.3286_26.7 5487866.314 2454527.215 0 0 9518542.466 9891474.119 7865534.619 8131220.606 7933803.686 8979758.258 6991462.882 6473985.36 5541955.199 6860181.468 8034065.014 7730871.495 8647008.841 8169996.845 7884138.028 7278647.204 5660662.438 6148026.542 10759881.1 5101927.711 8826078.114 8867538.814 7039821.503 2985142.356 10699864.73 0 7422858.212 7305867.439 8960557.953 6771525.971 5768481.303 0 8093197.716 3546354.564 8807392.47 7610396.568 8560169.119 6445850.791 7814298.148 7577202.85 9794574.29 9906759.586 0 0 0 0 0 0 8166193.504 8754383.131 5004780.416 7188071.233 6548683.489 7493897.253 5587966.913 6583749.073 7187630.523 7533407.049 5025594.202 8014261.876 4378484.214 7672267.095 7829635.702 7505192.895 8513235.393 9507182.666 6208935.611 8359548.412 10504377.41 10302707.65 8392428.225 8651837.189 8969847.444 7969021.918 5816040.575 2867021.804 8126740.473 8143259.445 6997015.313 3552091.462 8577728.095 8428017.482 9871102.52 8212550.986 8887288.763 9833163.747 9958238.282 8852466.459 9943999.585 9648703.813 0 0 3136455.744 3122583.909 0 0 9949756.773 9874692.373 7615607.772 7007903.385 7594470.728 9174325.407 6951798.546 6262519.604 6172432.741 7031303.412 4606826.012 9478757.985 7864775.896 8305674.533 6795959.386 4153939.747 9149588.283 7230327.242 9480845.64 8652850.296 11623022.93 10612007.33 4229099.298 7590839.041 7610273.69 3110131.175 8619868.018 7561657.126 6733900.324 6736172.291 8713139.094 8296084.631 6953992.662 6476444.794 6818504.058 7740086.536 7825150.053 9750149.731 7634804.211 7532610.95 10340444.58 9797923.249 0 0 3771636.496 0 0 0 9952611.675 10200177.14 6623718.634 9791637.342 8397490.01 8444853.038 8108382.251 10247872.79 0 0 6113275.657 8609585.355 7387697.016 8809215.455 9091462.476 4110361.575 0 7472552.493 7823875.259 9867850.839 9578012.207 7786305.785 7625482.738 5498874.349 7113710.651 8231657.93 5575866.384 6026006.85 8115859.188 6787290.398 4210750.512 6739120.163 3584338.855 4772380.473 7378590.813 8398884.747 8371269.094 9201481.591 9483586.652 0 0 0 5669994.203 - - - - - 409.3286 26.7 4 409.9162_52.3 0 109893.7107 0 0 0 624391.9332 698692.3047 0 225812.7363 0 247550.344 345617.0123 431925.9974 197009.8145 337681.9141 261887.2569 190645.6527 209303.6494 157339.4336 0 0 297086.0766 0 287265.9085 481176.9121 0 211300.6025 310404.4762 195399.6114 0 319497.9417 394202.276 398937.946 257860.5388 232568.7581 0 310641.1521 342744.4928 209139.9934 315989.759 257755.3794 295447.9027 0 246777.9198 231763.1186 0 0 0 1247210.539 1109874.632 0 0 0 0 0 164087.9121 0 163946.6609 0 0 0 0 0 891006.8234 0 167572.4982 70662.4805 242907.8497 382210.5525 307145.8352 208283.2041 284313.7218 107414.6498 101717.3223 0 250690.6758 271373.4747 262942.7608 225654.7707 394066.5115 417838.7433 164114.7615 210815.8036 432285.8647 153509.8292 621230.0089 410456.9074 217691.003 209973.9385 281231.293 251049.6407 263332.6609 244566.0925 307057.5046 353303.2742 244420.1718 1905337.357 1390879.668 0 855007.9295 0 41560.52384 0 0 0 0 158221.6018 162794.2499 59724.67716 800585.8732 519534.8015 165054.5917 358973.1883 154533.7892 187418.5409 338828.6317 237270.1043 122746.0419 285274.4087 248437.9502 91802.18112 0 122706.5296 332882.1536 299343.6533 316262.8106 177562.9815 211157.5174 644176.6412 829334.7671 226355.1368 325198.3327 500776.5272 0 425159.8457 182649.7682 126069.3837 0 0 377043.47 0 227282.5978 291183.2903 447550.6154 0 180023.3369 0 0 144243.0028 0 1620337.681 0 0 0 0 323378.9797 177213.6519 0 194953.2544 268370.7431 0 310109.1109 0 0 0 278984.477 0 137411.7232 0 242345.9677 265622.4781 270321.9686 133595.1466 230177.8219 255071.0174 0 218396.3953 179053.4112 0 259109.9574 271052.4696 263268.3255 219556.2683 249030.2371 0 180279.5383 222008.5225 0 0 1146543.909 0 C18966 Bromophos-ethyl M+NH4 Unique NA 409.9162 52.3 4 409.9205_48.8 4777399.837 12081591.97 4165136.799 8187710.568 2246719.353 0 1457032.217 1917722.552 855761.3008 3127205.356 3364067.266 1333022.053 2204920.74 1617158.65 2111538.906 2636838.099 1719764.688 1864692.322 4309099.516 2837698.378 2159409.408 1190230.159 2218601.156 2353578.799 0 0 2746604.524 1920625.332 2202690.079 0 2028977.422 3990634.466 1928555.68 1979637.823 2938411.092 1618101.661 1384138.514 2278316.798 2360980.87 1867313.988 1983433.598 2298637.356 4800189.638 1987830.666 1229293.018 0 3429865.933 5997704.634 3525536.842 4388002.846 6728425.163 8566416.154 1168699.639 998230.5596 1254494.829 1192484.235 2551198.313 3968539.309 1130246.724 2104088.68 1055966.662 1570906.368 1879886.984 1381318.131 1978146.469 1445634.862 1639637.956 3032335.956 2642384.432 2020746.152 2090843.787 997933.9451 1839196.007 1695738.626 2800435.897 2377926.145 1296171.604 1646604.345 1990634.103 4038590.912 2165436.996 3021770.319 1200517.789 6465170.515 2768567.177 3803239.751 1849392.416 3800297.595 2051094.196 3250103.223 2030433.94 4760876.828 1722033.91 1651552.135 7237978.803 9792867.699 8907120.911 6196554.668 7659709.587 7778886.66 718941.6209 803259.4888 1416752.832 529809.2979 5616810.815 2410330.68 1594259.214 1966026.44 706335.5551 0 6745017.961 1105599.512 2678889.187 1621507.933 2151742.852 3973558.442 1923950.363 3685127.842 4727250.513 985027.1018 1383815.892 1103548.028 3021530.116 1749096.871 2562641.687 5437155.757 2140575.319 1660219.116 2866739.38 1523405.393 985066.5749 1903002.069 2165568.115 2197729 2309357.776 3640361.264 4533979.474 4768055.259 1210431.097 2332322.921 1377280.117 1310614.912 7393783.488 8644850.993 6147424.079 5623571.667 6025020.653 9697114.474 1281171.703 1358054.831 822580.477 1498091.302 2414604.208 2485670.064 2007281.284 2426407.01 895649.7435 5324303.007 1810914.804 4206936.726 599545.4487 1726357.167 1241657.092 1256459.197 4649091.502 1630629.951 4374975.029 1555814.457 1431965.1 3105618.071 1412448.848 2341664.55 2299198.875 1862610.872 2669076.274 1216393.313 1795804.37 2252384.63 1359457.567 3176413.377 2862351.039 5220777.194 3125441.198 2022930.494 2112467.596 1786460.643 1691603.779 7680533.664 6412607.922 8540672.39 4682923.391 - - - - - 409.9205 48.8 4 409.9459_33 0 0 1269139.23 2883105.979 575441.0582 642156.0921 1427564.649 1644936.242 537091.6079 1667857.604 2252968.864 591750.5056 888948.3198 2081650.663 2133503.398 580056.5867 2016877.629 1370468.9 2252244.43 2941062.451 2298220.003 2283682.518 2483902.643 1644249.641 2463513.361 0 1879693.4 568691.5653 2970752.008 550110.1454 0 2608653.9 2813639.599 1696243.824 2976611.758 550575.1162 0 559013.5947 0 0 0 0 558127.2911 0 898671.6482 2463655.883 2209192.39 7488709.483 5657920.164 1915335.894 2562957.395 3162827.891 789888.3152 462487.3941 178791.5832 692195.6174 1799289.506 2995854.418 1122956.607 1760686.894 1673570.523 672780.3403 1093046.985 662798.4637 0 0 0 0 0 0 1936525.037 0 1742458.267 1605577.83 1536243.364 0 0 0 1873847.835 0 0 0 0 0 0 0 0 0 2092455.368 0 0 0 1449125.386 1135254.878 4767869.305 5479868.894 3642720.077 0 0 0 1003806.439 1318580.041 1970726.412 1038525.962 3921500.046 2425924.375 1602125.669 1905542.256 1310575.043 0 6223253.558 1671932.588 2640263.92 1767505.366 2386405.244 3628757.458 0 3867210.366 4346179.105 0 1507505.258 1607420.963 3142955.331 1884549.486 0 4858023.688 0 0 2864106.473 0 1186529.632 0 0 0 0 3028094.391 4313246.367 0 0 0 0 0 6285602.353 0 0 537643.7187 2489880.983 0 817570.4805 368788.8683 696085.8891 1478688.012 1208974.152 2181448.709 1713898.461 1995417.409 1092756.65 1030182.041 1789913.564 5102497.111 726174.5207 2091707.8 838042.2229 857062.0172 313224.3512 0 2846173.141 1547106.078 2086457.938 0 2082358.996 0 0 1002749.773 2553719.095 0 0 0 815436.3829 0 2457885.234 5653468.484 0 0 2633832.99 2092155.565 911965.2391 659076.0231 0 8181197.786 2369770.664 - - - - - 409.9459 33 4 410.0389_71.1 3251845.333 866106.7792 620687.2468 789013.0651 1229146.197 1217635.478 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1056759.724 1280495.163 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 987891.653 1112590.049 1082070.105 880342.2275 1139601.345 872677.0694 1758599.789 1862492.924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132198.5403 232434.2957 0 1521569.976 559914.3982 655223.2995 843651.3888 878257.8256 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 520896.9045 578762.0985 0 546126.378 0 733891.3502 809075.0674 794042.4853 0 0 0 0 689957.0458 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 513571.7527 627151.8547 1339114.432 883907.2045 944835.657 3618391.346 - - - - - 410.0389 71.1 4 410.0683_69.9 555693.9676 0 669848.7244 434840.8692 0 369669.1838 0 0 0 0 0 0 514349.8185 0 0 0 0 0 0 0 0 0 368627.3214 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389075.3663 0 992260.2616 1158846.054 1182324.513 213371.6252 197843.3883 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142280.6633 0 0 0 0 0 0 0 0 0 0 0 0 367339.9039 0 0 0 0 0 0 288974.9485 180829.4502 2352539.981 1186475.301 1157926.066 856234.1306 738542.0447 707525.6929 0 0 0 0 150696.6717 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 125271.5201 0 0 1067839.525 0 0 0 0 0 452924.4929 0 2633153.259 0 0 0 0 0 0 0 0 196022.0406 204237.1101 1159804.686 667982.2322 1075905.885 369549.9204 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1695774.571 0 0 0 0 0 0 0 0 0 0 474842.2589 0 0 959565.1405 0 0 C11755 Epithienamycin E;MM13902 M+NH4 Unique NA 410.0683 69.9 4 410.1267_60 0 1579945.522 1249750.395 1643277.024 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2683737.154 0 1511745.051 2388725.211 3858348.575 4282143.356 307806.713 1410101.451 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310714.0871 761696.9157 0 0 0 0 0 0 0 0 0 0 0 0 0 3698449.934 0 0 2465524.029 0 0 0 6623523.057 3852523.654 2741587.092 2769312.144 2129254.525 1778114.182 0 0 0 4447900.435 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2190362.523 0 0 0 0 1989447.711 1764516.733 2941055.415 2449396.668 1212384.001 1285008.813 0 731964.7445 0 0 0 0 0 0 0 0 0 0 1380701.703 0 0 0 0 2843582.286 0 793521.2807 0 0 0 0 1122030.427 0 0 0 0 0 0 0 0 0 3367175.02 0 0 0 0 1289867.173 1234336.434 2601411.71 0 C10194;C12401;C13825;C18629;C19329;C20574 Velloquercetin;PD116740;O-Hexanoyl-adnosine monophosphate;Deoxynogalonate;12-Deoxynogalonic acid;Apholate;(1S5S)-Averufin M+ACN+H;M+ACN+H;M+H-2H2O;M+ACN+H;M+Na;M+ACN+H Multiple NA;NA;NA;NA;NA;NA 410.1267 60 4;4;4;4;4;4 410.19_45.1 3711299.93 4786916.138 2315037.377 2343706.773 0 0 0 0 0 0 0 0 3218606.632 0 0 0 0 6760007.615 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1467034.496 1252532.186 1802277.8 3507439.665 2045430.913 1851744.321 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5241135.696 0 0 0 0 0 0 0 0 1474026.787 1598226.367 2289817.434 3144544.332 2315362.121 1321115.318 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 938034.4864 887221.3338 1829011.139 1492463.523 1613089.528 1449009.696 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2180163.546 1881352.651 2612989.29 5218524.641 - - - - - 410.19 45.1 4 410.2533_36.5 0 5746039.698 4632066.546 4160264.634 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2836782.778 2480471.252 3505214.783 4594064.789 3115663.673 2498319.055 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2309742.46 2650867.512 3992216.865 2484010.398 4199299.752 2580326.145 0 0 0 0 0 0 0 0 0 0 0 0 0 0 621073.8092 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1767993.619 4404774.397 1839869.081 5430248.277 2270296.008 1830521.32 0 0 0 0 0 0 0 0 0 0 0 0 0 2571526.946 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2318590.415 2144026.071 3917783.289 0 C05956;C05962;C05964;C07506;C09115;C12202;C17004;C17013;C17653;C17655 Prostaglandin G2;PGG2;6-Keto-prostaglandin E1;6-Keto-PGE1;11-Dehydro-thromboxane B2;Propantheline;Isodomedin;Platenolide A;Platenolide I;Kalihinol A;Nigakilactone B;Simalikalactone A;Quassin;Cinncassiol D2;Cinncassiol D3 M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+NH4;M+ACN+H;M+NH4;M+NH4;M+ACN+H;M+ACN+H Multiple InChIKey=SGUKUZOVHSFKPH-YNNPMVKQSA-N;InChIKey=ROUDCKODIMKLNO-CTBSXBMHSA-N;InChIKey=KJYIVXDPWBUJBQ-SOGWKEBJSA-N;InChIKey=VVWYOYDLCMFIEM-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA 410.2533 36.5 4;4;4;4;4;4;4;4;4;4 410.3112_27.4 0 0 0 0 0 0 0 0 0 0 1151159.391 1246918.973 1705089.706 0 0 937804.5489 0 0 0 1147685.825 1030349.571 0 0 1994066.167 0 0 954944.5114 1385116.218 0 0 2256883.707 0 0 0 10521987.02 2393037.465 3816160.24 6297929.692 0 844326.1209 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4459834.26 11020951.36 0 0 1211909.288 1648722.648 0 0 1441109.482 1353680.376 0 1885388.979 801830.5441 4278390.481 2427487.276 0 0 1227332.334 1596930.915 1317567.87 0 1198241.6 0 5837066.686 1951634.112 886153.0094 0 0 0 0 1021990.457 0 0 0 0 0 0 0 0 0 0 0 0 0 0 973714.4211 1158975.847 1154849.054 1143626.14 2170111.822 3474253.664 3313418.616 707124.6538 0 4673435.958 0 2251310.56 1481278.212 1888700.336 0 2294924.918 0 0 0 0 0 6244874.806 0 0 0 0 2096607.778 432238.6317 2572707.691 0 0 4139002.255 0 0 0 0 1212232.946 9310933.984 0 0 0 0 0 0 0 0 0 0 1051149.243 603979.9428 948887.0157 0 1391883.465 0 6938284.266 0 1993742.397 0 1507865.264 1623793.638 0 0 3642136.26 1525956.709 4955173.669 0 0 533962.0913 0 0 1563974.838 2055889.637 2273197.472 2998787.06 1686220.383 5798314.088 2343117.416 1506742.201 1479191.623 2112761.83 1934577.303 614860.674 530546.5863 0 0 0 0 0 0 - - - - - 410.3112 27.4 4 410.3294_26 11567727.84 10681028.37 6270105.136 3702348.265 1914471.759 1839899.922 1565470.873 1816317.509 1228218.245 2385259.937 1985402.734 1123231.654 0 1190832.069 1986919.547 2380770.933 1831890.366 1744905.864 1792754.436 1138187.888 1321571.768 1986972.449 2514442.72 0 1741041.731 1946059.462 1856636.342 0 2674853.984 0 0 2333432.326 2003693.511 1435002.51 0 0 1843124.109 487681.4373 1497524.887 1141086.983 1662035.215 1141598.654 1206157.053 1104623.749 1842759.198 1854455.693 8599201.352 4295506.794 9791849.603 10488262.57 6879707.628 1369646.114 2332055.731 2131215.107 0 1961731.144 1206701.517 0 0 1701686.229 1795788.976 1807659.921 1302630.487 1965646.005 1052601.21 2582380.52 2086957.555 3016036.532 2182813.984 2573290.862 12289815.5 3006553.416 2540757.167 2446052.364 1500829.224 2634003.8 1835251.149 1225754.999 1854278.223 737716.4834 2254583.872 1466239.985 891967.5548 2152517.687 2936516.483 1852146.795 2637401.515 2523970.5 2170009.37 2786814.085 3624800.923 946607.2937 2501824.508 2486026.668 1819697.341 6078236.37 11074315.01 11747656.31 5394017.376 6611751.216 2276522.906 2188649.477 2229970.767 949201.2825 2044304.545 1978510.768 3157586.985 0 0 0 0 2582044.294 0 0 1479582.569 0 1570143.675 1452245.365 1399753.545 1008460.312 2275571.067 2047867.994 2879412.449 0 0 0 1927604.673 1667438.109 792215.8786 877435.7379 2084702.942 2902385.825 0 0 0 1414651.1 1851122.792 2242840.335 1729829.994 2356385.812 1868316.024 1867259.622 4901069.47 3599107.102 11991213.94 9576857.878 4206840.833 3182113.121 2005379.29 2010370.371 0 1198091.741 1481182.848 1397028.633 2181329.695 2314475.428 0 0 0 0 1078816.959 1032458.891 1473754.814 0 0 2325043.788 0 1911746.169 1972638.407 983758.4972 1582001.92 0 1003788.812 0 0 0 1349427.073 0 0 1672362.565 2177255.599 0 1596166.959 1482884.831 2381967.583 1859184.139 1764957.908 5509266.361 2616956.508 8395643.792 13163213.64 - - - - - 410.3294 26 4 410.6215_51.2 16742114.42 44150551.9 8454721.492 51915116.16 8983982.213 8488067.818 5447576.051 11864615.61 7712789.022 13325899.2 15073886.83 9965851.658 10877515.11 7347081.344 8918373.673 15952953.47 10842270.06 7412423.104 11462356.88 5338679.638 9057644.161 15600493.38 0 8539462.008 8120407.069 7682934.078 6165048.007 8807531.565 11750399 9024197.953 8535556.509 9936869.519 6789739.025 9397266.44 11761285.98 5130893.931 6563425.925 11556076.04 8107815.201 10189135.91 11701295.84 12066518.7 15185628.68 11899423.29 7332145.214 7788904.894 30038135.86 4613606.227 0 75878430.21 9196186.776 8724196.118 4618630.937 5878669.31 8993976.324 8489426.489 5399031.63 5343091.521 7075707.144 7315066.053 8230261.696 9001065.597 13704822.23 8863248.645 7003280.053 7021557.537 7484343.927 7729532.393 9190057.495 8636701.971 7835243.829 9589091.53 5038923.7 5307706.29 8537290.37 10516700.61 10437992.81 5982596.2 6501631.829 6644302.356 8156026.546 9259632.197 5944162.319 10561863.85 8660319.923 11401823.28 9306657.731 9527260.728 8123076.725 9148980.029 8120001.425 9153023.473 8305368.113 8572107.819 3665165.383 20539586.74 61547480.95 63367287.06 4278417.08 4265856.985 2776477.055 4436670.765 7409602.509 5378868.328 7966367.832 7062496.73 6489907.54 8111999.95 5424103.681 4272836.642 11323587.78 8361315.122 11056902.63 8472993.921 4922161.671 8279893.774 7192247.796 10383562.85 10219527.15 9291872.181 3097631.693 4211114.803 4954195.04 5722892.966 13208228.08 11121324.27 7704745.961 9299545.908 10945204.89 12379898.39 9944835.538 7534646.623 9931116.039 6801559.279 7328035.7 8152140.214 7778635.112 8298595.066 10117698.65 8839437.521 6577558.006 6657296.001 19816771.55 31436905.57 69196025.34 60028723.58 27024044.7 10817372.11 5172029.712 4032598.335 9013163.734 11363132.93 6044409.747 4653672.92 7917375.515 7892816.565 8471441.692 6133331.932 6777336.22 7773171.554 9768782.879 13520768.49 7729617.981 6943622.146 8625852.84 7315029.59 6974135.129 2763884.158 2301016.544 10068601.45 11142302.12 6636193.806 4709644.353 8419567.077 11416281.77 5182208.839 10627750.39 6161816.2 5989900.765 7100796.982 8230295.327 13550428.85 9442304.491 8184756.959 11362971.54 6322266.957 6143367.446 4070826.707 4844827.679 68804218.85 15592879.09 - - - - - 410.6215 51.2 4 410.677_53.2 0 73808202.57 44679360.42 42907549.99 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1442892.173 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 37032684.63 42642029.04 73056226.6 0 58861577.82 59547778.02 7003932.038 4139811.862 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7395725.999 3792227.972 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 56216306.38 55320401.4 0 0 66471670.16 62132208.02 6907809.168 5594428.153 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6706460.213 0 0 0 0 0 0 0 0 0 0 0 0 0 33258403.94 42674393.2 0 0 38557290.2 57124074.38 9578131.85 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15093460.65 0 0 0 0 0 0 0 0 65708402.62 64884307.57 10405139.07 9086928.452 - - - - - 410.677 53.2 4 410.7264_49.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 780961.5805 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 997314.2601 0 0 0 2108300.733 0 0 0 3319864.869 1050097.512 648780.4757 0 0 4019536.389 1978458.85 0 0 1616738.528 1095586.464 1044987.758 0 0 0 0 0 0 0 0 0 1135422.308 0 0 0 0 0 0 0 0 0 0 0 5782870.279 585213.3746 0 0 0 0 0 0 827271.9931 0 0 0 0 0 1271927.054 0 0 0 0 793203.4613 1294625.162 0 0 1151816.173 784225.5178 0 0 0 3525118.686 0 0 0 974053.3847 0 0 0 0 1712791.974 0 0 0 1384905.691 0 0 392087.2905 502844.5716 0 0 148010.9902 0 567772.7958 903031.9904 2840368.012 0 1659379.279 0 0 3211512.67 0 0 0 0 0 983041.3345 0 0 0 0 0 0 1849889.553 0 0 6316000.773 0 0 0 0 0 2593663.687 0 0 1984826.19 0 0 0 0 0 0 526049.8365 602362.959 0 1995191.855 - - - - - 410.7264 49.4 4 410.7617_146.5 2930175.263 3271028.531 5680015.939 4764290.766 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3336423.45 11112070.39 10722169.16 1171922.635 4827703.477 3861091.567 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7643781.824 11156955.13 4391174.257 7054039.404 8461202.798 11983079.74 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8858371.156 7213872.068 0 7791554.34 7048113.108 11890715.19 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10666947.01 12581074.02 12991528.26 7458505.238 - - - - - 410.7617 146.5 4 410.7655_57.9 0 3918357.228 3299711.07 4220447.309 2466924.645 0 2041161.082 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2457575.522 0 0 0 0 0 0 0 0 0 0 0 1831919.495 0 0 0 0 0 2645752.785 0 0 0 0 0 3116930.252 3236364.245 6871555.878 5870587.125 2644327.987 2742386.38 0 3477213.417 982742.6804 0 1669900.534 3831811.118 0 2669610.253 0 0 5315468.888 0 0 0 2448196.377 3493230.757 0 4815193.497 4084239.145 0 1042512.688 1645756.421 3761225.867 3980467.992 0 0 0 1945923.76 0 633775.4972 0 0 2786347.361 2872060.755 5074761.08 0 5342366.18 1370487.236 0 3334598.906 0 0 2283778.77 3101255.542 5298328.377 5659255.336 3209412.025 3162675.629 1760685.655 0 0 4833468.149 0 0 3694093.955 0 0 0 3313555.246 0 2417072.259 0 0 5155954.415 0 5453564.002 2674423.643 0 0 933302.3564 0 0 4124762.835 0 0 0 0 3145384.557 0 3450279.562 0 0 0 4477905.569 0 0 1615161.327 5083644.571 0 0 0 3170896.867 3989006.334 4132915.802 2861309.061 2970914.76 2167936.287 1990682.411 0 0 2760203.69 2974936.312 0 0 0 0 0 0 0 0 0 0 0 0 1811358.2 1829225.199 2311383.56 0 0 0 0 3565183.776 2077954.4 0 5290072.777 1444851.306 0 0 5950629.294 1926481.431 0 3368014.1 0 4291982.439 1497452.183 3381972.554 3706667.462 4716162.124 0 - - - - - 410.7655 57.9 4 410.8022_28.3 0 0 0 0 0 0 2966324.884 3194362.805 6106154.782 9212207.787 5001884.384 5179482.526 6816128.399 4708170.258 5990979.338 0 4928751.356 7374843.179 6469039.745 4486539.687 5926568.551 4855654.172 0 10012023.13 0 0 5285016.347 6936173.003 0 0 5447453.949 4692256.797 0 5188323.493 5989000.865 0 0 5617271.962 4001774.328 6636289.679 4799858.441 4115727.544 4429763.899 2854205.712 0 0 0 0 0 0 0 0 0 0 12536089.18 4372797.162 0 6088009.599 6658356.217 4728697.109 6779262.75 4745332.053 6159826.896 2966682.644 0 7241561.487 5638199.642 4733807.162 7202376.174 3315027.238 10356008.07 6508212.611 0 0 4220981.667 6200255.206 6594359.32 5915544.027 10162267.93 0 5942477.484 2704554.431 6455211.15 4962098.105 0 0 5758689.854 5449908.33 4762646.236 0 4643243.912 7024528.683 0 0 0 0 1707574.41 0 0 0 0 0 5428690.19 9063555.908 2548450.292 3211748.813 7835200.882 8105633.517 8025561.847 1726992.914 3010368.268 3702294.165 2642697.292 4114037.962 8770201.284 4434810.632 4091155.628 9020879.982 9186305.096 4805396.533 0 0 6496593.9 4215203.442 7983674.822 5194448.022 4159618.828 0 5688614.707 3399880.13 2036364.071 3263474.454 6139156.353 8202188.317 4532147.965 1741530.638 9125892.712 8101576.269 4378185.872 5593416.133 0 0 0 0 0 0 0 0 0 0 5914615.478 6072083.241 5399761.446 4158326.448 4277439.728 2678008.255 0 0 8907246.329 0 4725258.682 3596842.78 0 2607822.049 6648211.365 6508415.319 11519988.07 0 0 5226019.599 3474073.619 7115090.698 7425268.919 550458.4566 4573027.164 8946176.392 3922137.789 9622262.51 0 4464780.167 5550191.465 7625371.259 4307149.504 3858257.143 2937870.269 0 0 0 0 1144907.693 0 - - - - - 410.8022 28.3 4 410.8504_49.9 268283.6949 12321223.24 5034998.975 4892750.596 0 1088355.511 0 1735951.518 3722709.886 0 2725079.761 4972553.77 0 4973417.384 1006231.912 2923292.433 4498668.055 4012046.18 3028397.171 5916491.308 5702990.991 3555676.651 0 2909046.14 747213.9805 896055.3083 9834774.694 5846734.269 2851981.937 1242957.755 0 0 1297187.839 747897.159 12241912.18 777211.1466 0 3340043.168 0 991796.1376 0 0 1964843.583 3498144.301 873590.2438 584164.7635 2503293.387 2895076.927 9319028.471 8858960.305 1937611.375 2690153.507 98806.7118 0 4593604.055 1401371.114 0 9871651.413 6671939.95 2804618.579 0 0 2008817.606 8680736.429 0 0 0 0 4420303.101 0 0 3829597.397 0 0 2588472.187 0 6150914.018 0 0 8376682.205 2523714.272 4896595.061 3666848.33 5931701.928 0 5416687.695 0 6251738.929 0 0 0 6030690.486 32568.98126 197919.6534 1059685.737 0 4860913.354 3421180.084 375584.2925 981728.644 0 1962322.295 0 4482437.866 3192268.808 2893885.8 6262578.083 7255736.971 5439971.715 3332509.615 0 7215028.324 4297317.508 3993290.326 0 0 3500384.812 5480654.87 0 0 1697463.536 0 7493864.099 5708437.31 6872888.856 5442214.957 3371687.563 0 0 12421754.54 3902006.827 4211924.708 8351887.5 3580540.205 7711713.382 2945479.67 0 4375448.87 0 4302221.965 0 0 778107.9461 511538.2164 2578679.386 4189048.93 1976187.722 1584736.093 0 0 0 0 2178609.904 0 7048378.623 0 1747651.942 0 0 0 0 4501222.313 314138.8303 0 2218618.652 7108611.411 6263109.055 0 1599542.57 5114292.193 6032926.992 11961209.02 5391739.083 6401218.853 6360115.133 5800600.523 0 0 14084658.78 3985173.069 0 0 0 0 0 950851.2951 386538.1808 926169.5414 1108075.977 4004127.636 287562.7583 - - - - - 410.8504 49.9 4 410.856_66.1 20519324.17 9536359.918 11487359.64 10934311.46 42331070.3 40427547.42 35340753.19 44275371.67 43863875.37 50985211.09 48628583.11 46290056.97 36406123.35 47409826.09 39347222.46 51824219.8 39584050.07 37078116.29 51491062.71 40400558.7 39680542.83 61167751.15 24232159.43 41637104.91 41539405.4 41711160.78 36923128.71 39849218.89 52185517.93 48794900.41 46674896.85 46363362.67 44670793.51 53534722.38 50056982.77 45053379.84 40478603.4 47108618.68 39300750.37 42035243.51 47913658.8 55333040.68 59736907.76 57923431.17 39712179.55 41153321.89 10315412.16 13187661.86 9950338.051 15851301.23 9044649.549 10503819.82 27212498.6 28905790.36 51148421.28 42454799.02 44905430.96 45148966.59 42719661.67 43746707.46 43982157.68 42964644.79 55542936.08 47605413.96 45724006.83 41593156.51 35013428.89 40770433.83 38761698.67 40475077.03 45853910.11 52582290.52 25499988.81 23592912.98 42325578.94 54009891.02 48858096.94 41438214.07 44178029.99 48750462.32 47431884.54 50079126.8 49765780.97 52289456.43 51994506.51 45065137.95 48334853.5 49187322.04 43966750.75 55491586.49 43132804.48 44607689.98 34929950.41 35268276.79 6613747.188 12875431.43 12370323.18 13113349.99 13281580.53 16215551.75 23036064.39 23274454.51 49244427.16 47019993.46 43317296.34 48511036.3 46477985.23 53656952.87 54048288.03 39461208.18 53111727.44 33819766.72 58440734.17 48164921.55 41441785.78 42081073.28 44532691.82 46275358.06 44152560.58 45088503.19 25887129.36 26312114.86 43571809.35 46715042.47 45269572.54 46335443.56 44238931.45 46069208.62 55537859.45 43339227.82 52391644.59 42178265.88 46506626.51 43681792.65 49779092.25 40907518.24 44823057.19 45044260.77 48540556.61 49318698.68 34564251.97 33567337.31 10922288.51 10042653.88 7315050.157 9944307.792 14396454.83 16587061.54 29497327.97 27633002.49 54816606.12 45281841.43 29968327.97 41939117.53 44724527.29 47848017.32 47293081.36 48258765.16 37220023.79 40976183.37 59690317.36 55671007.77 51538754.85 49177143.82 42480798.43 47223812.49 45499697.58 29861969.14 25306297.69 53090716.15 46607972.39 45298729.77 34910448.38 40483936.97 52156823.97 55223593.19 45859388.25 39638415.17 38365329.35 42660078.83 51839446.52 42029612.42 48182073.12 44071625.72 52891238.99 35071852.6 36015619.26 18626005.53 15526556.18 12857687.11 27839024.67 - - - - - 410.856 66.1 4 410.8733_60.1 1962961.461 5569404.936 9195964.119 8880480.337 2300021.833 0 1781969.785 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1802862.325 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9620589.161 9423099.683 5613042.951 7247505.433 12088170.93 12261419.24 0 1028651.157 0 0 3348184.1 1585516.214 0 0 0 0 0 0 0 0 830103.3177 2417041.646 0 0 0 0 1806977.969 0 0 1737196.068 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12123792.45 12052757.77 9553730.013 6746163.533 12358851.56 13093573.54 403225.6562 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11739233.46 11076391.05 6871724.453 5557332.776 13718196.02 13259998.88 1413297.147 643716.4067 0 0 1313693.552 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1664847.556 0 0 0 0 0 0 13598624.52 13166849.67 6090930.646 0 - - - - - 410.8733 60.1 4 410.9366_71.2 0 0 0 0 299983.1783 514517.7022 0 0 0 515029.1863 494840.4693 520640.6053 602054.6264 775447.5956 0 1345904.898 0 0 442088.6594 0 480896.7035 0 0 1336319.461 320052.6422 276153.9799 0 693212.467 1194807.451 0 0 0 0 0 547637.9309 0 421643.2686 674615.034 0 3101501.549 356566.461 0 588799.0505 434360.0315 314806.9018 515133.9987 0 0 0 0 0 0 0 426399.4529 0 299474.4728 0 0 0 596286.9388 0 1463559.169 0 1272453.197 0 0 246672.308 342762.1067 0 0 0 0 0 0 398015.7271 850010.0516 0 0 1443002.709 0 273461.2883 0 452892.7285 181318.6321 1463547.073 774334.9912 0 1087669.159 0 0 0 0 0 223239.061 0 0 0 0 0 0 139983.7394 0 1164153.459 0 0 2333490.374 707173.5154 0 1916494.204 0 0 518582.6053 0 0 0 0 573343.1961 497053.2925 433230.4366 0 130841.7303 280411.9075 0 0 0 0 0 0 0 548640.944 0 1265348.924 638862.5835 657664.8092 0 0 0 596305.3506 725868.9914 0 313287.0132 352705.9559 0 0 0 0 0 0 281139.5457 554284.3114 0 1099929.382 0 1921012.028 255809.983 514459.816 0 0 0 1636302.912 841395.1787 671201.2696 441838.0381 143035.2103 164483.7988 0 846649.2191 620573.3503 357185.6305 0 0 1307433.192 0 0 732340.6133 0 0 618541.4741 0 470880.1459 1067600.608 0 0 798455.9292 0 352120.4981 0 0 0 0 0 - - - - - 410.9366 71.2 4 411.0199_125.9 0 3445376.104 2663076.192 1915269.665 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5114843.681 3486372.607 4202836.596 1099454.001 1225246.959 1291508.986 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4114022.376 3275718.684 1646295.834 2209324.391 2693116.77 2362917.227 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1008074.643 517025.2803 0 0 1511304.504 1940295.34 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1393896.804 1020555.113 1250106.907 0 - - - - - 411.0199 125.9 4 411.0485_63.2 0 4139948.092 694023.9415 488484.6872 2479732.182 2474308.862 0 0 0 770371.7344 0 0 381317.0377 1253530.686 0 0 0 0 0 0 832506.0774 832846.7886 245327.9948 0 2933321.331 3384779.281 0 0 0 0 0 0 626391.1765 0 648022.0081 653226.2108 0 0 0 0 0 789691.0389 1022637.398 929852.6598 3531739.858 3617968.003 416515.2471 398071.7232 1716165.12 1797699.411 1321655.674 1959760.457 0 0 0 0 0 411568.5273 0 0 0 0 0 0 0 0 0 0 1938610.86 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1405488.049 0 2228215.386 0 0 0 0 0 0 906330.1119 1126058.895 3318870.14 948248.645 3322834.693 3073330.373 3288467.062 1168409.507 0 0 0 0 0 0 0 0 0 0 460897.447 0 0 0 0 0 0 0 0 0 0 0 0 0 1573517.355 405563.2136 0 0 1177713.729 521568.5593 528116.8835 1516856 0 1835841.519 0 562478.6723 0 1278511.511 1415971.636 0 1114276.904 1250492.283 1795946.902 2277103.785 3962274.585 4621469.399 2055743.798 1953874.771 0 0 557935.96 0 0 0 0 0 0 690785.4321 0 0 2304253.673 923625.613 1612551.01 542484.1309 0 699726.756 0 0 0 1046657.303 774897.669 0 0 0 1507441.042 905200.0065 748180.0171 0 1111883.214 567879.5991 0 772134.4868 0 602466.97 0 1058598.303 1038721.929 2451356.149 2765085.801 3574367.17 2363232.38 C00570;C08413;C10512;C12258;C12367;C17167 CDP-ethanolamine;Cytidine diphosphate ethanolamine;Glucolepidiin;Ethyl glucosinolate;Pachyrrhizone;Arnottin II;Tetracenomycin F1;Eudistomin C M+H-2H2O;M+ACN+Na;M+2Na-H;M+2Na-H;M+2Na-H;M+ACN+H Multiple InChIKey=WVIMUEUQJFPNDK-PEBGCTIMSA-N;NA;NA;NA;NA;NA 411.0485 63.2 4;4;4;4;4;4 411.1137_70.6 1001965.631 0 538158.3705 282895.826 4119516.639 3897102.099 1943512.08 1987454.502 4368261.31 2328186.53 3364321.616 4068418.928 3756692.207 2809628.749 1718964.527 4148171.859 1971543.642 1849596.626 2186221.949 2353494.701 3782033.919 1846119.867 1909162.712 1944102.982 3865478.481 3472177.645 2861194.727 4106778.046 1130943.204 3140119.171 2993041.648 3130544.983 2728937.712 2446102.571 1838988.163 3475789.354 4818681.295 2429390.913 2227164.789 2438967.197 2228182.032 2335362.126 2530393.525 1329836.168 3460975.135 3340383.919 866473.7217 805179.9998 0 0 1086855.778 1710328.642 1984144.514 2035292.657 2011326.455 1696832.701 2038498.067 2061756.087 2517447.771 4327946.932 1829459.321 2167185.065 3961454.308 1299270.988 1468343.753 2003879.806 1248499.661 2302997.675 3380078.995 3021697.405 1813978.282 2821148.16 2173848.334 1996959.129 4439571.052 2025839.219 2324783.14 2026053.243 1810364.036 2881217.986 2508201.746 2333313.546 4682033.571 3995057.812 1920404.87 6099675.427 2830618.126 2319054.885 2254163.723 2019408.567 2062289.909 2676623.761 4719322.18 3631585.496 1321152.724 1576610.415 0 0 1495434.065 1643301.508 1786702.601 1821914.659 4274244.261 2389108.264 2761261.128 1090892.648 3216488.779 0 2528284.094 5307485.053 1562921.053 1259545.19 2554304.084 3227484.474 2302512.339 0 2061268.628 2912389.142 2189108.747 2968002.885 1601425.977 1583069.177 1880184.632 1717967.632 3698176.905 2603790.35 1980702.104 2557665.294 3219153.212 3999008.964 1788836.333 2435582.905 5884364.178 1579783.488 4021280.227 1663908.739 2230965.312 2137318.227 3042712.921 2802345.736 3240383.921 3330622.296 0 824543.7466 0 0 1543545.587 1539533.257 1521518.829 1384602.243 2050989.542 1050384.403 1705003.047 1689084.038 3256221.61 3082775.352 3515871.867 2089957.187 2744178.145 2780766.806 3179929.114 3289268.301 3231713.508 2494289.414 1121617.053 3597980.643 3244165.342 1335641.556 1842740.451 3199036.551 3576474.752 3224471.881 1603667.316 4130276.218 2464567.633 5346168.124 3361744.322 1813617.802 0 3181897.689 2254242.401 3464362.364 2603935.107 2868361.452 3466333.638 2418318.073 2728691.328 1141040.634 1333963.293 0 1164463.823 C18553 Spirodiclofen M+H Unique NA 411.1137 70.6 3 411.13_60 1458556.554 15541913.66 12193355.28 11982424.22 12649911.48 11126250.1 0 0 2797738.058 0 0 0 0 0 511084.2243 0 1861604.896 1411133.845 0 0 0 2596492.456 5977171.303 792166.759 5476139.113 6019357.396 376278.9018 0 0 0 0 588506.208 697265.3032 875263.3405 0 0 0 1224837.741 946825.2107 1602754.162 592235.103 2517725.262 0 0 5471460.224 5084692.728 11800266.68 12349746.49 14902387.66 14215358.84 21537747.22 21391975.96 4175909.987 3964463.955 1686604.607 1564687.502 1644567.845 1799730.844 1726396.896 0 1951831.017 2027096.994 1773485.221 1711448.908 1690237.169 1939409.366 1362095.271 1800833.622 1346191.831 1446208.155 2168460.705 1838423.469 3608988.555 3806949.074 1509177.459 1463919.092 2104515.156 1401851.09 1379245.59 1503572.617 1448429.277 1740199.966 1428026.664 1662385.969 1578608.877 1387996.762 1517122.841 1623612.175 2130444.112 1675073.584 2178535.144 1942960.982 3506214.285 3679972.178 20300447.61 20753206.29 14831264.38 20756438.34 17638505.3 18011759.67 4200080.607 4256132.592 0 1090782.026 1277270.71 1600385.87 595697.7826 1291211.779 0 1677741.995 2702452.472 826944.1243 1291077.421 0 1215624.407 1581910.146 1084622.646 1031989.008 1074711.96 712389.9425 3795226.986 4207833.282 764488.2217 1391028.072 1302796.581 809656.205 1219217.523 2037802.729 677049.0601 2068263.219 1024628.354 1451545.979 1094905.319 945368.7719 0 1365080.133 869639.7897 1494887.528 1315445.364 2815313.886 3863384.278 3519663.362 16716049.58 15810683.88 19828280.2 25059368.93 11156336.28 10941215.99 4040058.828 4306202.571 1156108.251 1245256.249 2066019.351 1221416.852 1009458.511 1647492.254 1910354.381 2607980.207 1407171.409 422294.8975 1077908.233 605950.5657 0 2137650.259 0 2028406.033 1215495.199 4764693.485 4309427.028 1584888.329 8499836.504 1141599.264 3293981.749 683226.6771 1141453.961 983987.6541 2266131.714 2052665.314 1549406.752 1177816.707 1160895.789 851306.8202 2214804.305 902551.4275 904475.0968 3571582.57 3594245.115 10219553.64 9859391.028 26170239.64 2246729.417 C01852;C04541;C09034;C09781;C09802;C18890 Secologanin;(-)-Secologanin;N5-Dinitrophenyl-L-ornithine methyl ester;Apodine;Geniposide;Verbenalin;Cornin (glycoside);Pyriminobac M+Na;M+Na;M+2Na-H;M+Na;M+Na;M+ACN+Na Multiple NA;NA;NA;NA;NA;NA 411.13 60 4;4;4;4;4;4 411.2243_86.5 0 0 0 0 0 0 264027.9012 0 0 0 0 0 0 0 0 0 0 300500.5978 0 0 0 0 0 0 0 0 0 278428.1394 0 4609308.756 273016.6236 241655.4619 247923.2394 0 0 3180183.466 0 0 0 253551.7134 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 929937.6889 240768.2823 0 741862.6207 0 0 0 0 0 678094.7928 0 0 761195.7379 0 0 0 0 0 0 1200828.705 0 0 0 0 0 0 646681.2028 0 0 693189.8033 0 0 1179011.592 0 0 684372.5272 0 0 0 0 0 0 0 0 0 154708.0434 0 0 0 0 1667904.314 642668.6438 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486753.8838 0 0 0 0 0 0 0 557425.1114 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335496.0003 156098.3348 259765.1979 0 0 2252624.709 3605112.419 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C14029 Trimipramine maleate M+H Unique NA 411.2243 86.5 3 411.2504_35.1 2837388.868 452328.0079 1077132.295 0 2545340.727 2396168.135 4119141.917 3646917.681 2132746.859 2660405.189 4705880.517 2723011.618 5051301.113 3140942.403 6078304.595 9501411.038 3311430.767 4406899.416 7696074.93 4309103.73 5261989.799 4891832.162 5561290.176 6727572.354 2502529.981 3233009.559 6183477.464 8679034.628 7145116.458 0 8751982.792 4959678.18 6883862.04 7579384.501 5714634.381 0 2744407.291 10646690.47 9382143.395 8287229.449 5693009.857 2389942.116 6111404.263 6433029.53 3479840.064 2093873.943 0 0 443059.0157 803991.7235 0 122212.0689 3916693.021 4944983.731 4857940.163 4016823.696 4791118.212 3234620.728 4856091.381 4300482.691 4732700.131 6160309.25 4061389.508 5068035.521 2300154.865 3312154.944 5155825.143 6043641.785 6273880.608 8332883.003 7342699.589 5023716.041 4719500.789 5781012.776 6523627.7 5120874.204 5572000.178 4654859.162 5739872.72 1507993.949 2781797.799 8190711.636 3953053.441 4540091.432 9186219.337 7873100.458 4635590.856 5146642.857 6855490.684 4239434.656 6408804.886 11109290.44 2958290.417 3011934.027 0 0 1197824.034 760165.1017 192266.9071 1095673.923 3740383.914 3494133.897 6381530.449 6703956.461 5916110.268 5789622.582 6258225.827 5489933.076 3802995.729 5252479.697 6047858.181 6700037.6 6895177.808 7950116.501 8994562.077 9785476.687 7913983.671 7291299.329 8569406.417 3256700.801 3548930.921 3546100.616 4325674.312 3419500.342 7200006.134 5230560.417 4502061.548 3678181.298 5975873.553 4253674.398 3779662.767 6747455.196 3910719.86 4866209.858 6830099.618 3538635.938 6501875.421 8741318.609 4846771.357 3057086.431 3306931.652 3375009.765 0 194912.16 1207963.639 0 0 0 2576500.035 4340134.724 4912854.184 5243165.686 6541903.033 6459328.827 8086153.35 6675407.454 2915409.133 0 5784089.613 4709233.689 4925720.923 4155811.562 0 0 0 6646674.09 6514782.276 3154947.126 3278544.229 6563505.223 3856870.324 5277210.14 6278142.017 2476782.607 5416153.391 6678223.268 2383379.537 6876894.864 8576198.832 5032481.061 8063440.782 5607268.941 9311972.298 4816732.889 4078812.652 3693411.877 1956184.669 0 0 0 1346232.038 C04036 1-Palmitoylglycerol 3-phosphate;1-Hexadecanoyl-sn-glycero-3-phosphate M+H Unique NA 411.2504 35.1 3 411.3047_26.7 0 0 0 0 0 0 1082025.463 1348027.852 2153579.572 0 2356840.404 2353227.023 4534760.13 3672765.673 0 1802558.115 3036313.03 1580671.09 3501936.748 1877548.954 2848135.879 0 0 3531065.839 0 0 0 4322119.85 0 0 3481763.571 0 0 1108440.628 0 0 1443112.942 0 881212.736 2670497.058 1990847.681 0 879323.6458 2473965.528 0 0 0 0 0 0 0 0 0 0 3340772.474 1649324.565 0 0 0 0 2442859.356 1642108.707 2193595.996 0 0 3476764.136 0 0 1724837.053 2675706.666 4496171.613 3099141.108 0 0 1528584.846 0 0 0 0 0 0 0 2841556.52 0 2411043.882 2404276.584 1461803.979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3268053.165 3063333.189 827038.8428 523981.9227 3663460.338 4101161.07 3951938.744 2145351.115 0 0 0 0 0 0 0 2103992.442 0 0 0 0 2183699.646 1747780.028 2496569.581 2355081.277 3181635.476 0 2311787.511 0 1577785.138 1964294.584 3179321.877 3073029.553 0 2852743.733 0 0 0 1328062.887 0 0 0 0 0 0 0 0 0 0 2636331.295 2172459.986 0 0 2271324.209 0 0 0 2800977.611 0 0 3058938.984 0 0 2729411.185 2936768.477 0 0 0 1638755.708 0 3146510.982 2256190.632 0 0 3395291.188 1317367.247 5050622.896 3222923.882 2736554.182 952047.5421 3516641.509 0 941711.0887 0 0 0 0 0 0 0 C06954;C19134 Diethylpropion;Amfepramone;Heptopargil 2M+H;2M+H Multiple InChIKey=XXEPPPIWZFICOJ-UHFFFAOYSA-N;NA 411.3047 26.7 4;4 411.3465_25.7 0 0 0 0 306741.5434 480219.1515 1897719.395 1385759.054 1219335.018 1768147.418 0 0 0 0 2902149.383 1256093.753 0 959746.7634 0 1398697.048 0 0 1963279.878 0 581096.9444 186664.1889 0 0 1812661.676 0 0 2064007.967 1638409.574 1468091.324 0 0 1091680.322 0 1765304.977 0 0 0 954878.7079 0 288335.5255 532809.1208 0 0 0 0 0 0 366890.3371 557801.906 0 1960278.636 1317636.263 0 0 972944.7107 0 0 0 1426450.248 1337066.233 0 0 1833704.786 3656990.763 0 0 0 999317.9903 442374.7636 2040509.606 2861161.89 0 1176579.233 1173046.032 0 1867879.288 4486427.912 0 0 0 0 1159845.654 2716046.097 0 0 1371183.585 0 795702.8107 653037.882 0 0 0 1619066.617 0 0 850421.7169 717429.0017 0 0 1725559.454 1141328.177 0 0 0 0 0 732357.4288 0 0 0 0 0 0 0 2613967.387 672267.9436 735923.5481 0 0 0 0 1921092.657 0 0 0 1329791.027 0 0 0 0 2546218.049 0 0 0 1806181.486 634754.8773 1747384.32 0 0 1765842.463 0 0 0 773680.988 928943.8809 0 0 1424260.547 0 0 1626749.705 0 0 0 0 0 0 0 0 0 0 0 867257.0662 545692.1195 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1870114.27 1377887.777 540865.8886 960015.5659 0 0 0 1713695.178 C18371 Stearyltrimethylammonium chloride;1-Octadecanaminium NNN-trimethyl- chloride M+ACN+Na Unique NA 411.3465 25.7 4 411.7919_27.7 0 0 0 746790.6565 0 0 1567045.755 2825033.849 2878675.439 2513975.102 2846309.883 2738146.111 2802594.331 2640063.345 3091410.439 0 1933377.04 2177696.173 2178404.741 3044840.88 2599306.331 1367906.214 0 3956525.445 0 0 3598841.341 4906472.905 1760959.123 12951870.15 2822598.696 3281689.108 0 2722410.573 2734121.066 10493677.67 3138654.209 1901731.016 0 2707849.241 2798690.63 2366117.777 2302755.19 1658336.213 0 0 0 0 0 0 0 0 0 0 3517490.266 1666208.181 0 3604633.619 3716533.607 2238422.255 2229628.308 2358111.061 2791973.171 2048486.382 2723652.756 4033224.842 2149563.587 5368058.914 3835315.057 1976039.087 4804850.588 4124303.014 0 0 2984961.588 3297243.076 3651816.606 819658.083 3815850.443 8546980.319 2874180.293 4208173.429 4402603.583 1622703.157 3953930.689 4491075.109 4925156.22 3998682.602 2592489.041 2842371.733 4185205.496 4200816.575 0 0 0 0 0 0 0 0 0 0 2013093.205 4295870.21 2110550.964 2282103.338 3933452.908 6759706.7 7598416.154 1621025.751 2692167.805 2164980.164 1168407.804 4239289.253 4401838.24 3974707.398 4015750.977 5864340.752 2717816.17 4058764.895 0 0 3081846.493 3285775.795 3468634.812 6292019.028 2679022.589 6337167.729 3729388.021 2651039.353 3377382.159 3907617.398 3567076.68 5464336.347 2515974.545 1290971.585 1331886.581 3737337.915 4078353.712 3526368.139 0 0 0 0 0 336951.1436 0 0 0 0 3409829.953 2146266.909 2074141.504 1789410.617 3532052.356 1591879.452 7944300.9 10502957.96 3169884.515 2204715.32 4326300.11 2518635.336 0 5626930.322 5929328.162 3065015.449 3324883.105 0 0 3270819.903 2391351.383 3431194.455 2879684.872 2664213.952 2609073.9 4092088.416 4016289.538 530601.0866 3458984.826 3229892.558 3352845.829 3800593.491 2941585.137 1457498.233 0 0 0 409644.948 0 0 1252330.26 - - - - - 411.7919 27.7 4 411.858_65.8 0 0 1105122.379 0 2235489.13 2248219.959 3340148.62 4400162.331 8612036.407 3910312.229 2695396.333 5038360.73 2164732.57 2647960.834 2519031.635 3194884.618 4209875.982 2781867.041 4732681.153 3171986.437 2038899.053 6857933.466 2488569.815 2558466.569 2596200.87 2885453.78 4810597.073 1656097.691 2856530.88 2647173.722 3826412.589 2835592.223 3400753.012 3765399.742 3014467.252 1625162.883 1631213.035 2997023.621 3880035.277 2233057.378 4273314.129 2816349.642 3879850.03 3635427.387 2336070.532 2430087.038 1197673.987 0 0 0 792291.0203 398963.7499 2048520.246 1361752.758 2607429.565 2490678.919 5627272.348 5232066.138 2934321.806 2402048.928 3026621.358 2826448.061 3334389.093 2604955.026 4187143.878 4656118.82 3091936.611 4027846.858 4376684.088 4884748.193 2782663.62 4016687.043 2052794.014 1481296.784 4454015.568 5897729.744 2968864.59 2375595.503 2070609.671 2455835.785 5794601.336 4731726.317 2735133.414 4677967.837 4604329.194 2547863.683 4922693.667 2748855.449 4135903.937 2691756.454 2377492.298 3203951.485 1786281.022 2872772.723 453250.0738 1366936.344 1169735.618 1367601.09 0 791776.0212 2302229.075 2421670.15 4646058.51 4314324.187 2791597.589 3859507.199 2899239.23 5984425.532 2827290.467 1127674.85 2813715.209 3106597.889 4937556.508 5133458.766 3892329.964 2865048.168 4315378.038 3453894.901 2484457.767 3600767.473 2070236.87 1894910.674 3642707.808 4048402.03 3946066.247 3012106.898 3905289.575 4205241.04 2203072.275 2218123.551 5654738.776 5763894.086 2445127.831 5999984.212 2702589.898 2580321.588 2723548.387 3691537.391 5284880.711 5504399.616 2607135.346 2777655.418 0 0 1243091.909 2656664.459 1854149.397 1287279.113 2453255.216 2753328.923 2998239.054 2352347.835 2368530.898 3093324.821 2835520.952 3282649.081 0 1890397.789 9519909.305 2111170.172 3065614.081 4803191.944 2309675.357 1830220.116 3179488.61 2978168.066 3976346.747 2641043.366 2216424.107 2577521.123 2530939.277 3944652.484 3100731.387 3743210.88 2713088.073 3323653.519 2389153.135 10818700.58 1715241.452 3789905.895 3739103.468 2970701.641 2684290.918 3406772.933 3631477.168 3049702.325 2803115.218 0 0 0 2490302.04 C14185 Heptachlor;Heptachlorane M+ACN+H Unique NA 411.858 65.8 4 411.9186_48.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 607842.8772 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 586109.6775 2054142.084 2591957.195 0 0 0 0 0 640183.4496 0 0 0 0 0 0 0 0 0 0 365081.2144 0 0 0 0 99941.36237 1038647.89 0 0 340144.0548 0 1411241.229 0 0 0 2396668.256 0 852283.3159 0 1138192.182 0 594321.5835 0 1269142.256 0 0 880733.0643 881815.2929 1699265.899 3049279.626 1110694.178 1340579.953 85352.19377 186412.218 747329.7433 0 1063909.126 0 0 0 0 0 1883615.48 0 0 0 691388.9198 1095700.888 0 808091.8052 1876957.539 0 175190.2613 771489.3131 952188.8738 0 552465.5094 1332222.748 0 0 232153.0394 0 0 0 0 0 0 691642.7798 1160532.695 988996.0511 0 0 99704.95026 0 1465892.643 2758180.389 1642535.488 2399023.31 1205984.772 1756948.108 483714.4095 382989.1518 0 0 722371.0841 619729.786 673845.7349 610647.4228 0 0 0 1179128.295 0 0 0 0 0 467658.9872 861632.6234 515883.4631 438736.6071 912172.9424 0 632115.372 645664.6238 0 0 0 0 0 0 650697.6443 0 1277716.931 0 0 0 0 435505.89 1456667.951 1226043.838 3156483.458 3043882.579 - - - - - 411.9186 48.7 4 412.0356_71.5 0 0 0 0 8438835.746 11346217.86 1903099.584 1869051.099 9912385.537 7891915.379 4901521.429 11700589.87 13649030.93 5211124.297 4509683.437 6426783.556 6540671.306 1611861.536 3489463.237 937666.6432 6416410.474 3191793.214 3178865.13 6250782.149 9232127.891 11930256.88 5393340.21 5671859.99 3619548.767 9539724.181 6424431.244 6487118.133 7746650.534 3662562.588 3551347.285 10917651.28 12988788.92 4703986.852 2585823.028 7010487.14 3875643.329 7483254.383 3300389.911 3288692.218 9834440.421 10488554.23 0 0 0 0 0 0 2239055.98 2642825.529 4253944.891 1842116.292 2406696.12 3723168.427 5419509.973 7964050.826 4110066.154 6079411.898 10420272.41 4727846.698 2707710.752 2752667.328 2373779.28 6747444.271 8004945.495 8712055.252 2933795.988 14254191.3 2917551.9 2856619.317 15700783.53 4105072.601 5857422.189 3523231.66 5239804.44 10707729.96 5151606.827 5633196.706 7907267.74 14011636.81 2652150.839 9905131.768 8530220.558 6580776.919 4475343.584 8890762.341 4224621.923 8461752.522 8246502.429 7731332.145 0 0 0 0 0 0 3076092.788 3138386.727 8837758.956 4738335.512 9830631.135 2503322.143 5690831.014 3445044.014 3650000.807 21438345.24 9593775.188 2934066.455 10796639.17 4614170.576 5800326.485 3789038.559 5131189.671 6710671.715 5047460.07 5270018.056 3033046.091 2878401.239 3990196.981 5587210.429 10473410.98 6029576.967 4418939.079 5090916.173 11675495.86 9130534.909 6627376.187 5319341.825 11849190.92 4219039.862 7158407.17 4750394.519 5075188.747 4577299.278 2875596.756 4664275.858 6728904.014 6278056.945 0 0 0 0 0 0 1655756.754 1815237.863 8289544.122 1493894.984 3124730.204 3887346.921 7793609.842 4833972.807 6417846.887 3770472.863 4298129.413 9498687.054 8501500.291 9237836.253 8357947.458 3893922.814 2946071.271 10884884.11 2789089.309 1578816.386 1634939.893 9084517.659 6386116.28 3538574.425 1631028.147 8939241.972 8363783.043 13829446.84 8424893.873 4234611.59 13387405.04 8123494.58 6508897.452 9341840.253 5635052.687 4130478.574 11478765.64 6684409.083 6993197.425 0 0 0 0 C08425 Progoitrin;2(R)-2-Hydroxy-3-butenyl glucosinolate;Glucorapiferin M+Na Unique InChIKey=MYHSVHWQEVDFQT-KPKJPENVNA-N 412.0356 71.5 4 412.0926_82.4 0 0 1556408.276 926200.2907 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346333.8355 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1172792.316 1112541.127 0 0 392593.2948 361019.7709 0 0 0 0 0 0 0 0 0 0 1539362.42 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 394495.1546 568586.2344 0 0 554043.9541 488658.8708 0 0 0 0 0 0 0 0 0 0 0 0 708482.9872 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219857.498 0 0 456025.9576 482980.8102 0 0 1049373.604 987953.0815 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 454810.3361 0 0 0 0 0 177179.9307 0 1075433.589 1010874.696 0 0 C11208;C11605 Iprodione;Rovrol;Rovral;NAc-DNP-Cys;N-Acetyl 24-dinitrophenyl cysteine;N-Acetyl-S-(24-dinitrophenyl)-L-cysteine M+2ACN+H;M+2ACN+H Multiple InChIKey=ONUFESLQCSAYKA-UHFFFAOYSA-N;NA 412.0926 82.4 4;4 412.1064_105.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 477377.5979 0 0 589118.2837 578110.4679 0 0 0 0 0 0 0 0 657195.9987 0 390498.796 0 0 189412.868 476733.6503 0 490221.1478 0 1975274.931 564842.9371 0 130125.8303 0 179844.3197 556936.216 267332.2295 0 0 499555.1729 252045.4784 1031593.07 1647568.808 306651.6951 1116111.082 0 1496460.441 2290975.656 745811.1543 1620203.452 285609.919 2263423.339 346816.5404 363476.0196 803331.5963 1456126.826 1489187.59 1678103.296 1795970.295 0 0 0 0 0 0 0 0 886751.6144 0 0 0 418857.7373 1258716.852 409022.7276 1066234.133 0 610237.8285 2190049.618 2267587.843 1199274.391 755706.2794 781072.5927 1130481.211 231033.8533 0 0 1726810.252 1578591.717 661668.4772 0 1093367.431 1656991.659 1111297.027 1721933.362 303979.9563 1761751.67 1674828.598 1499894.343 1380690.678 463293.0296 357420.662 2028323.426 1556384.418 1207017.187 0 0 0 0 C02273;C04354;C10877;C12369;C12375;C18549 Digalacturonate;Digalacturonic acid;12-beta-D-Glucuronosyl-D-glucuronate;(1-2)-beta-D-Glucuronosyl-D-glucuronate;Prostalidin A;Tetracenomycin B3;Tetracenomycin D3 methylester;Diflufenican M+ACN+H;M+ACN+H;M+NH4;M+NH4;M+NH4;M+NH4 Multiple InChIKey=IGSYEZFZPOZFNC-UHFFFAOYNA-N;NA;NA;NA;NA;NA 412.1064 105.8 4;4;4;4;4;4 412.2476_111.9 187270.6268 421146.7979 181699.7283 245889.5997 30800.81113 116422.7525 289633.0752 708980.5082 585991.2978 657712.6456 190642.5043 542724.9812 750277.9308 413397.1917 775195.4421 611544.1121 433643.1809 430753.7792 593863.8746 705457.4395 395967.8035 319755.027 356443.5034 671027.288 75526.14338 458051.6318 485728.4849 326855.8333 481862.9524 716863.7189 370623.5758 255355.342 427132.8246 413693.3029 932862.1087 415639.2933 313562.7312 498383.8301 416543.9866 497667.5464 639071.819 485518.8077 204059.3951 461531.8926 0 330131.0521 553258.7414 343185.5748 299067.4613 1012577.851 420843.4916 0 872676.1211 803340.8954 318557.7175 641966.4495 508554.8383 313819.9818 1259018.362 489279.4738 481281.8747 653291.1649 496549.1341 230694.7346 426442.8262 602697.5101 500773.379 576685.856 456166.0803 235688.1584 487804.1393 793740.012 682187.0812 356537.4311 416734.2958 259202.1489 311193.734 436898.7523 298929.1695 353132.9105 212260.8776 338495.8828 212494.3594 218204.9362 553280.1469 133388.0031 394482.4607 462750.5221 477262.3494 192902.1872 554310.0895 503368.3267 443730.2112 465193.199 471832.6275 529818.1823 363837.757 954990.6422 632859.2294 295282.7122 487693.1909 743150.523 412616.5497 382164.083 433295.998 531871.5027 509400.8692 462050.4738 432226.3914 1075173.284 333692.6501 347657.8613 936369.2005 455495.1695 232726.1918 377829.5852 253335.6478 399455.6703 314884.4333 470956.1285 468285.9789 898525.7751 488466.2002 279514.715 340088.2482 395373.2996 388768.498 364718.2032 0 269722.3618 427794.059 308860.452 234822.4816 364760.74 419395.9455 395913.9034 390548.0821 423681.5259 466637.0987 444341.2527 138494.8524 225928.0412 462546.2206 875047.4067 937977.0907 823991.3454 917232.1693 789528.4966 613366.4349 470337.3767 421079.3402 537945.9713 658540.1468 639016.6897 519606.6016 304578.5019 317249.4805 621669.6537 371217.1393 260503.4118 199593.4577 383597.2239 0 412053.393 980598.25 187201.5634 539297.5713 443937.1999 873365.3044 490696.5323 312432.9485 270090.4797 391949.2358 179995.7232 151264.044 537681.494 180890.7814 364454.1665 251138.2437 608298.1678 163381.2053 402546.352 174294.3889 411228.7273 162825.8341 188080.4608 337356.5901 248697.967 415230.0726 608779.5724 482940.6043 C11793 Etorphine M+H Unique NA 412.2476 111.9 3 412.2481_230.4 641529.6728 1288062.779 1095785.255 754274.6168 791818.3175 1102280.303 696950.496 1193458.929 988594.7384 803761.4208 664859.1203 1061555.071 1562915.668 1134062.882 833919.6154 1149533.311 1179075.691 1399643.332 1033713.563 658551.9124 753908.8991 647777.1136 865807.4983 1012279.587 998457.0216 999557.3766 871163.769 910685.1204 1392756.596 969852.0601 182192.9971 764047.6051 1134827.758 895415.6933 852828.0762 726571.1425 1056228.684 797726.0108 755312.3587 447946.5227 735537.6307 520661.3835 1193139.459 567514.1659 1066509.337 879702.2821 880532.6179 601605.9608 989320.4818 659465.8386 633756.1641 667925.0118 688028.4755 617326.9548 547005.0879 788699.0705 976793.8103 661300.4393 691373.6067 843898.4515 712705.3029 1068529.57 658519.5674 1200184.569 995869.8168 758157.9889 1009713.54 1136538.142 552020.4266 1284695.452 1051163.185 1153597.974 797670.9616 1113858.287 827290.3635 396399.0616 696240.3852 873953.7647 609964.2974 1231047.699 1182511.294 1130215.743 1101380.241 1314840.709 672677.2541 1294070.914 767097.8773 1187014.926 774359.1364 1429565.908 1054775.118 1492174.098 978027.0958 988698.1654 409499.9833 763151.431 1041916.407 623831.7214 829453.4008 544613.2777 924330.749 516973.1619 1400768.177 1048750.694 1126570.495 1126724.918 567435.1935 1167563.964 1441969.725 965717.8006 551301.5686 840527.0488 1203443.146 1193322.865 692936.4275 1302161.771 1081091.556 815207.2069 961625.9131 1163723.996 680084.9499 864170.4829 1012278.356 721864.6028 897999.3044 1240796.219 628348.2727 1073052.389 1066903.271 1148100.425 932140.2439 701337.4419 1115366.961 1377627.6 988113.4168 990118.6281 1396152.494 808874.2202 646338.2475 825498.5967 430002.8047 366215.2294 542332.5911 860772.8454 813633.8571 1216299.399 642253.1843 841632.7358 958458.9262 824006.069 1750236.478 995469.6548 1534505.294 960357.746 1395696.042 677614.7965 1208480.617 959423.331 694325.9891 1396987.176 1203082.161 1109504.596 334131.0796 288437.2359 198877.9716 844656.9576 1475223.603 656059.7982 1298412.701 1063275.042 880319.7292 720653.1336 714661.197 745954.3155 753292.3149 857895.9775 870586.3442 816766.2463 851393.2694 693913.0787 851589.9385 1015885.361 853291.1422 792755.5673 596318.1605 690352.1997 1005706.551 570855.9813 416431.2648 786068.5017 932083.7983 C11793 Etorphine M+H Unique NA 412.2481 230.4 3 412.2531_33.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1052104.965 0 0 803421.3801 960542.3398 0 0 0 0 0 0 0 0 0 452872.6812 0 555612.7007 0 1322865.247 730253.4432 0 0 0 0 1095269.537 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344782.2819 2110633.127 0 1526045.408 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 873850.1219 679590.9657 0 0 0 0 0 470354.1976 0 2230647.526 603122.0963 0 0 0 0 0 0 0 0 0 0 0 0 0 0 581940.3437 0 555180.6102 0 0 0 639173.2062 0 0 0 0 1036891.047 0 0 0 140429.2522 0 794483.7294 0 0 0 0 0 0 3423532.053 0 874321.9897 0 0 0 559538.9478 565870.4098 874769.3129 699509.7566 630258.1462 0 0 0 0 0 0 0 0 0 354862.3692 566532.0226 0 0 439291.6013 475729.02 598547.0005 0 0 0 0 0 0 0 0 0 0 0 0 0 149252.241 0 464975.5339 411202.415 530377.7533 0 3954291.602 348353.4707 652041.2677 0 0 0 375861.5685 586332.8928 768838.024 505850.3094 0 0 0 0 0 0 C00494;C17709;C17710;C17976;C17977;C17978;C17991 Sisomicin;Antibiotic 6640;Dehydrogentamicin Cla;Rickamicin;Fortimicin B;Sannamycin A;Istamycin A;Fortimicin KH;Fortimicin KR;1-epi-Fortimicin B;Istamycin B M+H-2H2O;M+ACN+Na;M+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+Na Multiple NA;NA;NA;NA;NA;NA;NA 412.2531 33.6 4;4;4;4;4;4;4 412.2903_21.7 0 3326115.237 481727.5367 506859.4551 445907.0219 521374.564 1438249.246 2984591.952 958819.1256 1618598.481 3790583.02 3161041.926 3088148.787 2242837.9 3223433.308 2589080.23 858526.5232 2686386.134 1976665.183 1170193.076 2498687.367 1914114.203 481497.273 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3341105.485 5191392.362 3072716.347 2214029.559 145179.1865 148376.4169 113771.5411 2504816.818 2899965.855 467985.0235 1804217.847 907617.6465 3601658.814 1517105.557 2449404.932 2825865.21 4294645.526 4614795.029 99508.12921 1741836.524 686436.2746 2795747.275 3435767.392 3470922.231 89034.12 120582.7737 0 105612.9133 0 0 0 0 7295.787866 0 3737002.379 3227997.282 0 1252890.545 3025537.742 1237512.18 0 0 4720156.28 2641198.956 4049326.594 3499668.08 0 0 5112521.235 2916247.025 5591634.386 25492.23706 0 3546590.404 2167046.46 2526603.827 3515103.379 4411008.681 4847514.19 4564534.123 3349219.542 3734844.422 3912711.351 2766617.414 2173522.638 2798694.707 3677024.91 2730513.187 1849591.712 0 0 0 0 0 0 - - - - - 412.2903 21.7 4 412.3084_27 1357646.24 4096653.642 4609914.041 10239401.18 0 0 0 3853335.125 3973433.258 3149648.085 4225066.337 4877400.673 4769172.847 4412565.916 4200819.188 3488776.072 4169044.226 3613666.953 5196190.912 3550447.935 4604139.751 3840832.945 0 4725867.266 0 0 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32982974.81 29967471.73 30730615.74 37900872.26 38755152.25 32306842.29 33778133.87 30117536.68 31058837.5 31946882.84 23273811.8 23033391.77 35921644.8 31326572.28 35053389.78 27431905.71 30347132.97 34370882.06 34596076.85 34880506.68 30222533.91 24446475.11 29809274.36 30445242.45 27983997 34046403.66 31169840.92 36064353.05 27241404.51 27700179.31 7776768.16 9523686.923 7274947.409 19335520 - - - - - 412.8529 66.1 4 412.8707_60 0 2527565.064 3977923.639 3425673.311 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4430236.123 4263901.106 0 2573930.361 2509953.183 2650575.39 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3619653.246 2968299.379 2611968.747 2422041.969 4196557.626 4289573.275 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283646.0579 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3738467.992 3398845.778 2474104.043 2150139.601 4720547.464 3886570.012 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4346944.381 4182806.163 2320533.005 0 - - - - - 412.8707 60 4 412.9549_71 0 0 0 0 2998092.497 2820766.051 478795.4359 636578.7822 864934.9428 922086.2332 1292036.487 933407.9039 691207.3997 1302322.041 588336.0851 1278729.601 818120.2771 619644.0599 860525.0323 771762.6255 1403773.434 2018757.679 1290197.034 1049403.519 2748511.821 1995078.878 711127.9463 938240.8536 1263407.469 949998.4959 955458.3328 1036163.485 995314.9887 952431.0813 1144691.471 1425495.733 954263.9592 1155141.418 755417.747 1100630.067 1078259.838 1753216.585 1565080.939 1576725.697 3198436.005 2828098.878 0 0 0 0 598617.3537 674118.6 1426314.767 1449683.467 1371879.455 637179.7128 956162.552 675736.4718 897486.837 837045.9672 601626.853 1032843.742 2455051.098 1289863.881 1236709.035 552758.611 529771.2785 1502512.107 556960.3737 840107.5475 935534.546 1410691.579 1270364.017 1177607.151 1013043.992 1677875.639 1102281.748 730780.5154 1057736.232 1261323.199 926613.0104 1485681.536 1972141.832 1519995.091 1348478.275 595145.2854 1095466.974 1066315.04 1361586.453 2383337.206 1303507.15 1631212.16 2571070.262 3834329.129 820754.1265 634480.4597 0 0 0 0 968753.7263 843483.0083 1243351.09 329409.1976 629899.3128 1045084.84 826144.3411 931954.262 1548268.328 691157.8228 1292149.322 899644.4112 2764774.318 1600866.212 595728.0524 774840.3262 696650.8765 1385371.934 1348827.556 1240593.807 819893.201 753546.8037 1489424.938 930498.0188 827479.188 1793319.272 1257022.258 1619988.944 1970610.089 1076375.371 2483833.614 936278.9405 1020911.101 568777.5657 2008230.643 1124860.636 893451.152 1353241.361 2009231.01 1884128.812 3177730.148 3209877.113 0 0 0 0 0 0 444397.0109 440961.3955 1558905.668 205955.4729 416314.9698 386966.3253 1527857.392 1640988.838 1178206.696 1463503.472 606658.9017 873206.7155 2170690.756 2350759.313 1977730.983 1847123.406 1396166.15 1696740.592 1010546.847 393564.2417 362895.4754 2080632.158 1860153.635 1816250.327 687728.2505 1628640.212 2226927.374 1988918.696 2202707.413 1001179.098 1498880.179 1667801.919 2125719.267 1259942.501 1431372.204 1847882.089 1700746.398 2136167.82 1910441.458 0 0 0 345244.4837 - - - - - 412.9549 71 4 412.9836_187.6 0 0 0 0 954556.0548 926681.0003 0 0 0 295574.5767 0 169174.6503 0 204590.8093 0 378571.5802 0 0 0 0 286262.5698 1007951.956 256749.2863 0 1004646.258 1210610.784 0 0 248883.7584 0 0 0 230681.336 0 256148.0786 255111.3557 0 152815.3349 0 224472.7347 0 391234.1393 328826.6862 312437.8325 1171929.405 1401035.805 5264629.137 9315706.397 11641110.54 1025404.031 4376962.642 6099388.832 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 536399.2106 677359.7636 0 2783954.506 0 815176.3316 3449794.069 3946110.493 0 0 0 0 0 0 0 0 514574.6939 0 0 0 825565.9092 0 0 0 0 349953.9164 407969.1918 0 0 0 212396.9709 0 0 491614.7794 0 395787.2228 819902.621 105533.3763 1319577.69 0 0 0 1159374.474 0 0 0 979422.9978 930061.4431 1752213.584 1037259.821 0 0 8130346.461 3989081.629 8751369.063 9280587.647 0 0 0 0 0 0 462905.6657 647153.7778 0 0 0 0 867022.2048 590436.8417 179883.0448 0 0 568495.369 54884.66154 0 0 460808.0729 536601.2692 287187.9993 0 398785.0463 865812.6312 1078228.334 822606.8591 137077.5274 0 990138.246 890657.7854 539980.969 85400.62846 388427.1724 445755.7963 589210.5295 583976.385 1361669.123 2046318.364 10033496.6 0 C17121 Obtusol;Spiro(55)undecan-3-ol 29-dibromo-8-chloro-119-trimethyl-5-methylene- (2S3R6S8S9S)- M+H Unique NA 412.9836 187.6 3 413.0049_70.8 1884363.386 2499246.573 2299074.369 2305867.486 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 785836.1105 2509777.522 2395144.327 3003497.415 2759827.791 1293751.651 1479570.816 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1510641.143 1407761.113 2763740.562 2440955.484 1776821.57 1641109.404 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1680994.317 1618938.456 2499762.285 1755217.763 1909053.939 1731179.701 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1753285.851 1757166.164 2170168.033 2832100.31 C18305;C18310 2-Chloro-5-methylmaleylacetate;3-Chloro-2-methylmaleylacetate 2M+H;2M+H Multiple NA;NA 413.0049 70.8 4;4 413.0385_72.4 0 0 0 0 854389.1836 0 244879.5367 0 360038.0707 266660.518 0 596524.1904 586687.7867 0 297790.1002 0 659056.2357 226373.6253 348199.9589 0 367944.6557 254672.6575 754903.1504 592123.2685 492089.6075 0 524862.1972 543101.1976 310944.1104 824746.7658 661884.5469 552981.3816 1212470.173 324197.6215 469054.9157 799150.6737 1113034.015 407405.6914 250348.6 597438.3543 361233.5732 2804632.52 325082.6814 789944.7322 0 838088.3351 0 0 0 0 0 0 0 10997.9664 169730.9273 0 0 193097.997 435931.2786 656941.5675 225126.8839 341844.722 1035049.373 339861.3281 0 18605.69287 0 487237.0075 459301.852 888046.4392 0 1522092.103 0 0 1614993.852 762541.7269 289576.2695 0 239848.8467 891941.5348 226129.7659 275440.5116 501036.9441 1808016.159 0 1254396.188 633425.4535 399653.417 0 714611.9991 70555.57335 728171.2548 728124.8974 639028.2246 0 0 0 0 0 0 0 441356.1493 677760.7977 359256.926 575674.6968 0 494618.5981 0 202485.799 2436636.24 910872.413 0 633013.2257 383210.58 407641.7342 0 334883.682 526280.3845 0 457375.8062 266699.0567 0 0 314733.1451 783826.8567 450915.6317 0 371401.7815 758960.4131 638436.9404 511815.2692 0 1033243.681 0 600327.2724 324460.2857 234635.3051 0 0 0 540305.7673 591167.9779 0 0 0 0 0 0 0 31957.88547 365648.6848 0 413278.7616 152533.5385 599429.0962 283421.0376 0 1471429.123 271859.365 802342.5418 1385213.308 0 0 0 0 926378.5731 173209.5554 0 0 715838.342 548204.842 0 0 786069.7087 504109.9275 813025.919 1110414.882 0 0 658640.4376 276615.2049 876333.4231 335626.3256 0 1055300.182 488872.6036 777189.7516 0 0 0 0 - - - - - 413.0385 72.4 4 413.1089_101.9 0 0 2057682.293 2406994.525 4643516.819 3243135.902 0 0 0 1878893.149 0 0 0 0 0 2471090.593 0 0 0 0 0 6634773.969 0 0 5334287.033 4917428.398 0 0 1933462.553 0 0 0 3261769.027 0 2461387.962 2255671.161 2326734.343 2370010.479 0 0 0 4456471.841 7515742.325 2914996.63 9373559.004 14246736.62 0 0 0 0 4306608.253 3467303.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2101701.45 0 1710982.696 0 0 2543574.378 1851644.054 1688248.551 3230597.794 1753438.395 0 0 3324633.844 0 0 4478166.281 5330160.177 2946153.302 7539565.908 3019397.072 1845156.886 0 10488460.63 3122041.196 4175704.944 16302691.19 14533878.68 3011944.255 2440825.764 0 0 0 0 0 0 5081181.123 0 2749351.289 0 0 1068343.921 2922589.035 1604656.653 5127841.873 0 14995436.48 6064069.378 0 1325028.229 564779.4004 1632565.646 4933122.404 1530414.977 0 0 3029490.79 952794.7418 12106009.96 15744213.89 1897871.234 10010917.21 12840736.09 11885042.92 17275493.52 7927990.397 14475710.59 1459823.798 19378693.94 2284116.778 4042096.632 5105667.749 10240140.77 12366537.05 12375454.78 13032777.46 0 0 0 0 0 0 0 0 6803838.339 0 0 0 6304554.322 9174006.34 4553048.157 7979863.619 683657.0077 5266632.083 13241350.5 14043571.91 10299557.3 8101887.086 5615932.719 9830908.226 3272787.002 0 0 16840407.69 12809760.82 8061228.062 0 8817976.368 21128271.4 9975603.183 11053089.29 3141335.529 11436365.68 10456247.92 12392369.94 8678325.927 7965264.835 4114050.005 13085747.08 8648841.369 7853338.906 0 0 0 0 C05247;C09788;C14492;C14871;C16516 10-Hydroxydihydrosanguinarine;Monotropein;Ulifloxacin;NM 394;S-(Formylmethyl)glutathione;Indolylmethylthiohydroximate M+ACN+Na;M+Na;M+ACN+Na;M+ACN+Na;2M+H Multiple NA;InChIKey=HPWWQPXTUDMRBI-UHFFFAOYNA-N;NA;InChIKey=VKLQBAQSSOPXGF-YZYOREDDNA-N;NA 413.1089 101.9 4;4;4;4;4 413.127_60.3 0 0 387517.2629 972786.9846 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1323789.434 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 503682.6415 396043.8363 780463.7995 870166.0514 1936119.599 1807185.879 432652.629 1677779.817 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1210011.625 596688.551 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 766719.3217 907280.9346 924861.6443 1946308.171 1696129.651 1074401.481 1122455.547 762486.498 744722.2352 1122578.648 766012.7449 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 960798.6706 1216052.979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1281435.225 935919.619 1088177.886 769855.6789 999589.3716 797344.0254 1200531.019 0 807779.1468 742900.3104 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 709890.4446 759502.2181 0 0 0 0 0 0 0 737472.5974 0 0 0 0 0 0 0 0 0 0 1419062.956 339791.5685 966768.9857 0 C10875;C12424;C18516;C20046 Podophyllotoxone;Aklavinone;Cyflufenamid;Mollicellin C M+H;M+H;M+H;M+H Multiple NA;NA;NA;InChIKey=RPSLZGPKLQLZGH-UHFFFAOYSA-N 413.127 60.3 3;3;3;3 413.1402_44.2 0 0 0 0 3529951.589 3365384.435 590211.2349 1019932.979 4177265.553 2281806.746 2352579.947 2873224.398 2941750.032 1790427.577 1312395.723 1164396.333 1387094.548 269734.9201 735211.451 703344.3213 1008595.27 1897597.381 883222.6907 1204164.044 3171530.96 2530995.245 2043544.119 1210568.424 766343.9016 1626055.096 1004345.11 2184042.43 2865394.914 779250.603 2350143.632 2165079.1 4462008.846 1550884.944 310766.1923 1805393.459 1474179.173 964749.5819 826174.3015 669914.2453 2719855.659 2822370.964 0 0 0 0 0 0 988609.639 835346.6539 1631715.254 172103.9272 706718.2906 1004510.105 2058312.18 1871243.337 343264.5856 1277422.404 3126863.725 1146534.905 328408.3748 1143389.363 1108088.593 2003312.444 1985001.914 1599579.458 345406.5993 3377303.913 1128432.267 1178368.045 3014511.685 1874248.598 1474380.659 650567.0259 1893963.003 2816165.526 1934679.631 971406.9823 2328004.671 3482216.535 631312.0607 2094535.557 3772853.752 2178030.703 1253494.777 4684513.106 955840.3161 1878327.66 2596810.225 2747824.455 0 0 0 0 0 0 1028675.306 983433.2102 2612092.839 943069.7104 1880257.662 590636.834 1705869.445 800115.9272 888089.7428 6418460.449 2685474.515 594159.2308 2263278.72 1574084.389 1576996.186 1204154.016 928138.8791 1774344.381 1340680.283 1012127.101 920569.59 808319.429 937327.2115 1280143.143 2270251.482 0 1045046.532 1691405.866 2814998.922 2894034.37 2317583.45 674152.7951 2225347.601 2294379.709 2790759.547 1225953.855 1503636.453 981215.0161 776647.4339 1448732.572 2389999.138 2450806.755 0 0 0 0 0 0 948963.678 966150.3715 835027.5692 622767.0019 1020139.751 1074655.917 1790620.606 1512731.165 851969.4726 0 0 2061197.346 2810610.297 2026182.897 0 0 0 3743586.078 0 1030661.006 912237.4701 0 1253983.344 1187832.261 690500.953 2045976.356 0 5447973.447 1952139.324 1058534.903 992511.0873 1788187.764 1881451.354 1369853.118 1215094.035 1684430.675 2794892.345 1802601.448 1946740.652 0 0 0 0 C09416 Eupachlorin M+H Unique NA 413.1402 44.2 3 413.2316_290.1 0 0 0 0 325392.2135 341987.4059 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 520000.377 526681.1118 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297692.5604 0 703916.9607 614395.0027 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375880.7848 0 0 0 0 0 0 0 0 0 198581.3891 241522.4041 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358683.2343 296501.8723 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 619901.8612 297037.0529 234557.7636 0 0 0 0 0 0 0 0 0 369542.6434 275974.0483 0 0 0 0 0 0 0 0 0 0 0 0 311126.8983 0 0 0 0 360674.1315 728234.9577 0 0 0 0 0 0 0 0 0 376838.7907 0 0 414242.0872 273615.4475 0 451635.6379 0 0 231679.1816 0 0 335575.6957 0 0 440269.9363 414855.8327 0 0 0 0 C14924 3beta21-Dihydroxy-pregna-579(11)-trien-20-one diacetate M+H Unique NA 413.2316 290.1 3 413.2661_45.8 110363539.4 399123866.9 767439332.4 787133189.2 85656299.18 61460626.08 75720594.14 81008025.66 38945677.41 94256420.03 50705104.15 78511757.97 62369616.28 73459023.21 80721810.73 50356772.71 52551056.56 58562543.51 72767525.54 69845982.66 23774600.78 79453059.1 59366272.9 61356563.36 25004115.6 37855130.25 78715396.47 61439019.04 57998985.96 71272674.75 83941286.17 52057640.14 21386089.39 55703434.61 60835515.17 58962742.38 22808836.02 64290448.37 32989500.71 50053835.08 50880974.11 25541411.14 26158304.38 30670494.96 17736979.03 36657045.19 883429285 886598471.6 375163170.8 514306019.1 808151353.3 679820292.2 92486042.11 72692116.45 111729492.4 82979926.08 106804971.6 87121838.9 72516211.57 72894694.51 95858355.06 80784789.32 101274641.2 62513674.71 41995156.47 43024558.02 36748188.22 34364982.82 58170700.13 56688378.84 42097881.32 60140447.63 53886862.23 55043379.89 43212691.79 37009517 71353348.7 51842568.2 66904540.76 61219561.04 42477135.81 45871737.48 39489917.13 52931407.73 44071057.8 54215100.01 36673977.83 36966542.23 44976491.47 63749301 55600003.64 39823578.79 26707278.76 33238970.34 958237417.9 706563492.3 489563240.3 550118740.1 750107976.5 857715381.7 76046699.66 56755348.47 75436851.24 76514564.74 66696948.18 61035823.11 54774222.47 70100374.32 72149065.24 82700337.2 102539256 69149704.36 70099527.84 59060868.93 35718715.86 58097606.19 59511498.28 51817198.22 64841599.23 50773705.55 62292249.57 53483925.65 49770044.48 55470061.69 46254443.13 78441300.43 57301366.8 49402116.44 27391026.37 35359120.63 30598549.54 27881422.67 64669945.78 59817938.69 58288326.32 43428539.42 50152617.42 39044674.92 9501711.311 64186996.87 9207097.736 41474966.04 726382288 763835714.4 592937858.1 509474036.3 738488848.7 845933662.5 146320459.4 77951287.16 75706433.5 79844725.53 80689585.97 44081235.41 87947698.76 76585122.15 65503433.55 82387554.33 66107333.98 64904309.77 72048899.73 20293908.07 44568184.92 30411432.47 28302793.85 45889829.95 50994613.6 62518515.62 48181638.7 25970041.53 45680940.32 51163930.12 34002648.51 28295135.38 24570152.84 19879802.3 21545674.16 38626176.35 42537141.63 24819379.39 29971921.83 54257311.72 46052066.06 58635158.69 34623530.84 44751416.85 50134108.17 680219565 745266373 596350030.5 144270675.6 C01588;C02185;C16696;C18217 Ibuprofen;Plastoquinol-1;Dolichotheline;16-Feruloyloxypalmitate;16-Feruloyloxypalmitic acid 2M+H;2M+H;2M+Na;M+H-2H2O Multiple InChIKey=HEFNNWSXXWATRW-UHFFFAOYSA-N;NA;NA;NA 413.2661 45.8 4;4;4;4 413.274_29.8 0 0 0 0 0 0 0 0 0 0 1141313.49 1162600.141 2447342.05 0 0 0 0 0 0 1263156.643 1169653.265 1489290.323 0 1503110.408 0 0 2135462.495 1489325.325 0 1859896.275 1166689.273 0 0 0 0 6600371.292 5585663.879 0 1620781.486 0 794077.8401 1466361.358 728368.1088 0 0 0 0 0 0 0 0 0 0 0 0 0 0 652858.3519 0 283656.5858 0 688677.9661 3328228.936 1057682.962 3296459.698 1056801.245 3117469.754 2478837.121 1308466.938 750908.2106 1481349.307 1446614.604 0 0 1423860.596 2465060.445 1329710.592 524280.2549 4405999.508 0 0 0 996329.7249 5502548.651 2567298.141 0 2421668.295 975575.319 4292484.05 0 2044916.689 0 0 0 0 0 0 0 0 0 0 0 1365541.723 1357943.188 0 0 1197767.018 2169237.471 2794091.87 505069.4896 0 0 1494171.9 1618035.18 1549554.594 6037372.138 2134001.613 1523676.307 0 918728.5285 0 0 0 6613499.483 1053829.016 0 1695599.157 2570218.01 5571718.033 0 1349136.684 1736243.307 4265516.528 2442096.567 1747243.991 1156721.689 2325000.175 2319036.876 1135779.139 2161324.146 0 0 0 0 0 0 0 0 0 0 0 0 0 1156946.722 1172498.38 0 0 0 1684685.65 861174.3158 1449345.395 1186888.002 0 0 984802.6748 1561079.628 1427443.138 0 0 1968765.656 1281369.685 1601445.821 1452846.223 2617844.193 1851781.738 2228063.853 1758866.925 2259913.464 2122734.934 851628.6791 0 1390439.078 1602998.147 8484449.541 1509411.497 0 0 0 0 0 0 - - - - - 413.274 29.8 4 413.298_28.7 0 0 0 0 0 0 2433256.068 3392558.884 3678561.968 3084013.656 3161055.21 4392469.524 4345094.95 3267359.623 2927314.35 5120623.874 2713403.18 2887349.982 3436652.879 3145928.765 4052386.585 5453056.75 0 5102568.135 0 0 3758811.647 4784808.67 2716068.814 7626130.37 3395779.564 3883496.666 2104372.14 3494866.023 3233100.826 9744619.571 3828072.877 2735327.764 3068562.344 3915637.028 3012243.209 2967415.256 2825696.834 3785794.684 0 0 0 0 0 0 0 0 0 0 4129541.628 1637439.141 4732840.65 2545829.689 4060993.438 2072076.744 2817249.363 2741872.025 5079567.434 2330082.442 3697209.718 3793766.148 4298220.161 3224663.618 4039788.969 2539350.497 5609776.516 5528302.99 0 0 3460141.744 3995696.352 4801407.134 2292950.574 4631870.532 5022794.98 2719972.957 3727476.44 4841047.705 5791606.411 4701823.265 6151773.728 3291986.669 4048023.841 2970214.719 2163258.142 3199219.554 6688506.263 0 0 0 0 0 0 0 0 0 0 2916526.916 4653095.007 2565441.669 2755521.497 3902303.494 5341913.971 6516309.455 3504477.012 4034280.495 3324771.244 3553161.094 3666966.761 4024971.353 3892782.305 3731687.385 5292785.967 3998058.723 4086546.795 0 0 4278754.254 4793705.903 3838836.427 8180203.504 3484190.992 5031870.849 3466124.305 1952722.822 3024259.776 3105471.879 4175984.948 3992787.012 3601945.691 3442710.177 2772797.826 3762852.247 3522778.603 3735081.515 0 0 0 0 0 0 0 0 0 0 3008001.528 3256868.114 2962923.472 1837578.259 3362820.425 2029112.409 7652545.405 7953595.528 3694133.594 2038244.016 4877771.925 4413132.132 0 4994641.686 5405130.215 3961435.915 5501619.696 0 0 2841016.26 2231999.994 3221734.343 2994389.265 4933104.092 3742757.481 3731994.275 3615216.348 6505981.824 4123401.34 2693410.468 5022571.455 4280517.885 3060534.12 2595476.62 1425323.948 0 0 0 0 0 0 - - - - - 413.298 28.7 4 413.3051_26.1 1353420.751 6139052.316 0 0 907054.8931 961044.3144 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1053718.118 787984.812 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 807043.1986 4034799.395 0 0 5476333.554 4043714.406 0 12836630.77 1197171.863 1641378.541 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1568380.908 1610140.475 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1682151.997 1582430.836 0 0 3939780.058 2926957.873 0 0 1623125.026 1632500.772 0 0 0 0 0 0 0 2732704.486 0 0 0 0 0 0 0 0 0 0 1563949.618 1509192.94 0 0 0 0 0 0 888471.4715 0 0 0 0 0 0 0 0 0 0 0 1580543.36 1537504.521 0 0 3138582.704 6058400.77 0 0 1187206.386 1020825.732 0 0 0 0 0 0 0 0 2773386.878 0 0 0 0 0 0 0 0 1493545.28 1177817.262 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1126714.936 1126525.213 0 0 8674524.929 1987396.497 C08156 Testosterone cypionate M+H Unique NA 413.3051 26.1 3 413.3289_26.8 0 0 0 0 939682.3555 0 0 1275161.891 1852911.766 0 2912151.001 2590207.435 2963678.883 0 0 939373.4575 2182173.907 2201843.58 2590544.864 1283218.726 2417127.574 1978745.837 1522326.538 3148974.541 0 1217470.253 2897594.502 3407229.715 3075967.854 0 4291876.048 0 1440169.7 0 5526100.648 0 11851700.78 2663634.989 0 1877449.879 2221599.227 2082511.203 0 0 0 0 0 0 0 0 0 0 0 369202.6097 2454140.169 1083439.134 949603.7791 1920664.691 3171082.907 1103069.288 2093043.62 1779694.278 2263510.641 2751753.48 4860359.981 3026889.982 2510283.687 1043578.533 3462047.546 1315496.579 3670149.084 2669235.31 0 0 2800043.855 2806885.358 3224172.745 10981640.83 2161940.301 0 1146463.026 1915257.162 3708446.087 6879911.52 2557100.035 2060451.757 1221987.253 2395902.05 2763532.857 0 0 4092703.898 0 0 0 0 0 0 0 0 0 0 2041072.786 2041233.824 2445751.042 1276078.163 2885547.798 3715775.941 4528338.835 2623242.167 0 0 3737639.476 3088808.231 3075606.557 2364948.111 1759850.55 3944436.537 6869905.876 0 0 0 1734340.11 6246031.939 0 113173.7735 0 0 2529926.061 1630971.92 0 2436778.773 8100537.941 2817364.236 3648636.018 3833412.784 1910300.006 1474479.039 2882391.595 3652402.146 0 0 0 0 0 0 0 0 0 0 2234066.744 2633849.072 0 577694.0147 2711062.921 1202093.365 0 0 3804174.349 2618199.818 2588873.55 2086165.9 0 0 4253598.465 3315179.376 4464439.588 0 193696.7057 2630907.631 3012615.373 9869874.686 2858369.235 3629809.044 3105505.427 2939042.459 2384308.42 5210696.395 3453795.713 3141407.385 3701625.927 3034026.132 2486382.272 1518821.11 997551.5385 464443.456 0 0 0 0 1382857.055 - - - - - 413.3289 26.8 4 413.8557_70.1 0 0 0 0 538968.8941 382473.7183 652634.4481 589845.4257 432883.4303 720988.0744 761565.9361 679204.8588 1037555.109 685024.7098 741360.954 707228.3527 563683.4822 600085.7431 709451.4735 669788.9934 535256.533 988753.1319 637704.8136 955951.8972 427182.7901 847733.5262 1379522.283 910457.7523 824301.976 1110978.596 786538.2773 840658.9185 483647.1949 752838.4865 1074249.848 0 684613.0208 683467.0933 655855.6464 636178.7002 706184.8105 752981.6827 697682.1789 868512.367 713889.8394 1240411.482 0 0 0 0 0 0 490404.8246 1307810.427 1361147.216 741199.5654 621709.6424 757591.0267 1007684.08 711026.4053 608179.3764 1305196.994 661067.1351 562535.4518 798978.3346 706392.9453 445403.8584 619254.655 495525.2445 546466.3873 785884.2524 777716.6627 764408.465 1133788.949 717473.1179 802220.6554 879417.2559 669427.4289 842289.6235 645261.7387 1051558.799 771141.4807 651162.1508 1709824.565 513583.7481 334274.8409 630058.3127 665315.799 654485.2238 1148881.035 964656.6474 543025.2449 1190425.565 419955.3103 0 0 0 0 0 0 438586.617 1184231.797 752812.5582 1075588.669 629285.2305 896915.9313 713332.9626 1507949.734 699087.5957 1584641.17 684051.8994 759363.1077 1269077.903 861714.437 553693.1504 808067.904 805910.0838 671704.9316 664830.6086 1545187.047 385256.4838 609371.4798 566740.6221 911296.0363 542816.2352 701801.7969 842206.9115 755786.1806 872513.5929 529981.2608 645965.2675 756558.4107 867270.8742 500074.1013 477422.6875 624318.6914 488417.5823 635111.1439 841002.3129 432657.4715 827187.9737 342574.6804 0 0 0 0 0 0 670501.5371 546152.8277 797567.0199 1016585.52 847596.32 565557.0153 615358.3586 641372.2769 848338.6539 0 763379.8028 857939.9871 666294.6054 1040796.729 1062734.674 1443592.339 3330826.1 651121.1415 947704.1311 579029.8523 557809.3308 661595.3602 800029.6041 667777.2397 521181.8982 557588.0846 765044.4366 1047237.678 744813.4225 551815.3479 649511.1076 718097.9422 696559.786 557561.2422 744715.2038 628314.8866 648632.325 593231.0936 569284.0379 1451503.213 679407.9173 0 1002737.5 C18107;C18108;C18109;C18110 123478-Hexachlorodibenzofuran;123478-HxCDF;PCDF 118;123789-Hexachlorodibenzofuran;123789-HxCDF;PCDF 124;123678-Hexachlorodibenzofuran;123678-HxCDF;PCDF 121;234678-Hexachlorodibenzofuran;234678-HxCDF;PCDF 130 M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H Multiple NA;NA;NA;NA 413.8557 70.1 4;4;4;4 413.893_60.1 0 640351.6127 2033633.978 595197.5802 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 995299.4644 503421.147 838424.6663 1820896.176 977846.1392 1117473.149 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1127631.515 1016164.895 875453.4976 1090570.525 853330.8248 964980.2064 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1058033.952 881012.3245 974038.5248 827966.8237 1582917.686 1111659.507 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 651883.0328 449947.7012 935379.1164 0 - - - - - 413.893 60.1 4 414.0302_68.5 4494451.129 2675308.313 0 0 3093722.263 1564613.894 769480.5233 956797.1016 0 361323.0115 624538.5647 4253464.05 4072301.728 385014.2315 800830.0678 421459.6511 542257.8167 635093.1114 447221.1472 444986.8133 2334024.139 1658855.363 1044731.57 2621529.096 1587759.567 1982158.363 1869655.568 2894289.269 1059251.543 2331599.429 2701718.169 2073806.637 4264388.034 1743515.81 1465985.663 2765021.591 5427208.301 1157643.403 1240217.586 1714049.609 954645.6574 1535248.047 103142.5805 1109271.451 2788574.825 3563428 940571.6167 923652.2683 2442971.776 2150513.508 1561238.071 1363264.561 2570544.003 2127068.962 1482383.959 1293223.337 493118.4533 776897.8394 0 1987492.202 779775.4803 2169533.838 3239571.808 948103.1635 412084.8733 427483.5606 189026.5712 1567562.755 2074090.145 2263272.676 1120785.76 5378716.181 2983315.116 1739851.442 4882313.965 715229.0924 2185203.925 559678.8768 1236940.33 3966629.504 939245.3413 2300625.671 2748396.158 3944004.969 162232.6764 1473795.525 0 3446631.393 1119771.253 5271583.302 1870126.394 588914.474 2955710.599 3135383.413 1591580.504 1272425.719 2211463.068 1942054.33 1636655.327 1313517.452 1926138.383 1683367.399 924414.8418 1727033.343 1928922.885 530780.9494 1405755.49 2372930.32 759942.792 7857077.895 6003392.871 518336.7623 3573593.596 1102770.025 1177920.654 1369791.587 1213267.586 2228731.733 795464.1418 1248199.299 1697133.061 1776833.195 1126640.203 2353624.291 2358414.272 1684492.654 899430.1474 1635860.034 2359821.328 1389580.194 1602764.914 1004770.018 2841146.357 784984.7579 960573.0117 747765.7635 1076811.715 867240.6326 1196972.215 1338248.98 2575799.661 3497895.634 1933468.16 1396104.915 2115771.172 1737223.672 430459.1254 897875.433 1556099.469 2082928.128 1747277.057 957890.8332 530743.0918 794859.4754 1791540.545 2014146.631 1532597.67 692414.0921 964748.0994 2789247.747 3089868.26 1817371.1 1737409.954 816147.0855 304691.9104 3012933.639 1072147.782 2782484.75 2309388.86 1550709.91 2821481.815 743467.1901 36983.84029 3678783.976 2014463.717 3046886.195 2145301.15 1587866.252 821697.2178 3468221.295 0 2932170.532 731150.9031 1655446.16 0 1617365.172 1913957.835 719296.0371 1313181.389 2045695.107 8513023.602 C18563 Bensultap M+H-H2O Unique NA 414.0302 68.5 4 414.047_280.3 0 0 0 0 244060.9436 0 0 0 0 0 0 986887.1405 518193.094 0 0 0 0 0 0 0 310251.9752 0 417297.8587 256536.2249 0 0 0 504527.3474 394199.5496 381745.2433 152740.2554 218910.5809 793850.7719 339307.0483 0 738101.9261 725435.7187 0 0 0 99675.53658 514650.8747 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131530.1378 0 589372.5958 0 93311.05693 0 0 0 0 0 275368.0341 164685.5262 233089.6166 0 310847.2568 0 0 663574.8884 207649.2963 255845.9626 154256.9896 190616.8995 813801.3888 0 0 485089.0408 762805.8759 0 657527.7964 0 332539.4822 145247.5391 0 164012.5922 0 0 0 0 0 0 0 0 0 0 0 219385.2105 0 317797.3429 0 0 0 150490.3884 851730.2211 0 0 594085.5191 0 170162.0316 0 169714.2881 0 0 274575.4888 0 0 0 307924.014 577756.7144 290245.8841 255823.0872 0 1133891.885 356298.1213 387461.846 259414.8804 639317.452 0 0 0 0 0 187421.9551 0 0 170686.8212 0 0 0 0 0 0 0 0 117877.1717 0 0 0 280812.2521 329931.5093 0 408682.6126 91717.3458 369231.6296 419369.2107 582093.2282 336020.9627 0 0 334785.2296 0 0 0 0 453093.3913 0 0 471558.6708 405410.4131 1155472.296 0 0 513379.5777 504222.6414 632434.9817 349141.1299 0 0 0 0 0 0 0 0 0 C12285;C17092;C19371;C20304 Sucralose;Clionamide;CI Acid Orange 20;CI Acid Orange 20;S-(2-Chloroethyl)glutathione M+NH4;M+H-H2O;M+ACN+Na;M+2Na-H Multiple InChIKey=BAQAVOSOZGMPRM-UHFFFAOYNA-N;NA;NA;NA 414.047 280.3 4;4;4;4 414.0485_80 0 0 0 0 0 0 0 0 15639758.05 0 0 212652.4992 788162.0176 0 0 0 0 0 0 0 0 0 0 0 0 0 3866343.193 395395.6546 0 0 0 0 64798.26641 567333.9417 0 132740.4873 0 0 0 2089619.345 0 274520.174 0 0 0 0 0 0 0 0 0 0 0 0 266568.4391 0 0 0 0 0 0 373489.7387 0 0 0 0 0 0 0 600303.9045 0 182001.7668 0 0 1931466.559 4630173.045 0 411685.2666 301018.0963 314969.1485 0 0 0 898406.2902 0 5721613.697 0 0 453564.8959 0 0 0 0 0 0 0 0 0 603561.9003 2240371.478 0 0 0 0 207201.0883 0 0 0 0 12738262.09 0 0 137458.0067 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8507275.044 432728.4954 1005746.14 0 0 0 0 0 0 0 0 0 0 0 0 0 2833785.788 0 0 1780531.976 1331300.408 0 0 0 0 0 0 792886.4265 323435.2152 0 71255.82763 0 1275249.683 0 852415.7869 0 0 0 124888.6718 0 0 0 0 0 0 0 1115180.831 181794.1001 321162.7828 0 0 0 689818.7949 6740713.014 273546.4887 0 10514619.46 0 0 0 1154556.234 1364238.947 0 0 C07763;C12285;C17092;C19371;C20304 Hydroflumethiazide;Sucralose;Clionamide;CI Acid Orange 20;CI Acid Orange 20;S-(2-Chloroethyl)glutathione M+2ACN+H;M+NH4;M+H-H2O;M+ACN+Na;M+2Na-H Multiple InChIKey=DMDGGSIALPNSEE-UHFFFAOYSA-N;InChIKey=BAQAVOSOZGMPRM-UHFFFAOYNA-N;NA;NA;NA 414.0485 80 4;4;4;4;4 414.104_105.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 787145.6698 0 0 0 0 0 755199.4323 0 0 0 967259.0331 758042.9525 0 0 0 0 0 0 0 0 0 0 963398.2368 1257313.844 0 0 0 0 0 711860.5287 0 0 947958.6652 0 0 0 885873.5911 1112599.417 1139273.423 1094420.35 0 0 0 0 0 0 0 0 1709796.275 0 0 0 1221742.18 1039114.422 0 0 0 785555.7106 1761051.353 0 4194339.305 1053782.589 0 1836301.555 890935.9407 0 0 1894109.325 1908395.303 0 0 1480808.588 1750305.063 1611267.158 1801496.268 856358.3963 0 1574700.665 1647476.593 0 0 0 1643926.956 1406785.052 0 0 0 0 1212507.889 C18818 Cinosulfuron M+H Unique NA 414.104 105.5 3 414.1107_105.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 623133.6184 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354469.8096 0 0 0 0 0 488707.726 0 0 806672.4709 672089.5424 0 0 0 0 0 0 0 0 596829.8966 0 393135.3772 0 0 392093.6259 370644.7098 0 469635.3272 0 1515604.598 571533.9793 0 380273.0177 474826.6087 427961.7033 743045.2595 804552.183 0 0 463468.8132 0 976809.8262 1468392.066 486074.667 964888.8762 2408385.874 2202605.409 1689370.751 553654.7152 1189063.656 399274.269 1484368.593 460699.0775 534723.5528 557519.5675 1070208.171 1170607.52 1137947.939 1390001.781 0 0 0 0 0 0 0 0 833000.5908 0 0 0 656189.747 1092310.68 528048.8615 1050377.988 0 508671.5289 1822429.093 2186781.404 1357067.689 1234361.341 419973.4434 1113583.197 223734.2384 0 0 1755806.849 1656426.166 810475.6235 0 1093217.937 1664941.176 1195967.253 1269442.703 208274.4708 1548361.254 1375519.004 1812593.719 1349583.004 646694.6889 213899.6155 2660098.381 1389247.929 978441.6477 0 0 0 0 C18818 Cinosulfuron M+H Unique NA 414.1107 105.7 3 414.1599_135.8 0 0 0 0 224143.3793 213970.2731 0 0 1081825.674 0 0 409029.4586 0 0 0 0 0 0 0 0 0 0 0 1225043.557 699226.1621 212235.9771 0 0 1004317.595 0 0 367130.2684 112214.0673 0 0 373077.9348 841415.3019 0 0 98310.86692 0 0 0 0 363679.2775 588609.5576 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384235.902 0 0 0 0 0 1179334.794 0 0 451221.8952 0 0 407745.2843 0 0 0 0 0 0 0 0 385209.6246 0 356465.133 0 0 0 368016.3224 0 284027.3478 367742.2861 374524.3951 0 0 0 0 0 0 0 0 600495.8117 0 258658.1855 0 0 0 0 1558505.206 509971.5433 0 319043.2805 0 0 0 0 0 518550.3176 0 0 0 0 222997.3709 346001.3549 238772.3572 0 201272.373 447724.035 1442990.82 227363.0315 299074.1196 0 0 302973.3591 0 0 0 0 0 306161.1728 290091.7679 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 49111.00104 0 0 0 359195.1754 0 0 0 0 0 0 0 1098980.2 0 771188.3222 0 0 0 0 0 0 0 117753.6732 178644.346 0 0 0 0 0 0 C13780;C18497 Linopirdine;Cafenstrole M+Na;M+ACN+Na Multiple NA;NA 414.1599 135.8 4;4 414.2149_45.4 4517327.544 10027588.54 0 0 0 0 8557860.086 7457794.262 9569082.728 6581983.593 7672069.67 6644091.485 4331866.276 6623648.816 8654890.792 9741793.707 3095019.586 17566862.72 9790640.417 9838956.074 6443607.051 8920393.511 7781601.834 11705610.97 6074077.346 1343379.98 10092194.2 10700930.41 8727940.373 8880063.163 8812779.56 9578486.696 8189670.925 8640641.841 17806668.95 5872354.42 8279340.608 7528908.62 14525748.73 8332239.188 10132960.48 11234334.09 24301165.31 11270488.46 744143.4892 186501.6658 0 0 28461265.83 2959613.752 0 0 1404892.963 1512089.905 5833662.041 7591273.544 6341630.603 8353819.069 12276832.51 8756722.339 5436297.281 7362316.581 3555905 13072159.88 14323370.31 6484011.751 9927871.593 5683702.938 11157553.32 7564348.191 24263114.72 8850367.208 1816068.976 1774265.216 22904056.3 8308978.157 7185089.016 20170165.89 5869610.781 21672641.59 8167551.863 12095070.94 18753093.36 10074971.45 7161534.467 13674092.19 9043013.703 18941227.12 10421806.07 16168750.97 12402542.27 13305382.22 3138372.453 3010057.304 0 2390367.694 2787293.446 704513.4609 3103635.813 1091515.804 461986.1879 445534.5867 9486015.117 14644080.47 13043975.92 12066593.05 11757292.78 18473691.12 13618358.86 4052963.147 7977124.057 11524456.18 13739055.52 13046155.91 8125261.299 11598964.95 11507886.4 11398365.89 11164729.52 12997941.67 379289.5459 480852.761 12273885.15 9787279.224 11246200.13 13231877.61 13179246.23 10885260.35 7961017.098 10352055.6 11578360.87 14918584.75 14909181.29 12776164.41 14280814.22 13816233.21 31918475.54 10467239.9 14066938.73 12097005.7 3190459.784 2463282.247 1374524.158 0 1948263.443 3824143.098 1613460.225 1624537.928 10528518.18 7358640.951 8778681.213 9352663.608 9495838.15 12230538.11 13604256.4 11320995.67 14031654.42 3751781.034 6779680.402 10343758.99 6683247.499 8137395.981 859623.0432 1894125.856 2923121.838 8774112.512 11983691.66 7364920.36 7771468.996 8800024.867 9303823.268 7802123.439 8667241.291 21779578.77 5745803.691 13818835.12 9802471.151 12172615.21 18385852.56 19729596.34 8252728.427 18476775.91 26216682.89 15847494.67 7846183.538 3194782.748 3438442.14 1088263.155 3633540.18 2408055.995 7537941.682 C05552;C07677;C10727 Biocytin;N6-D-Biotinyl-L-lysine;epsilon-N-Biotinyl-L-lysine;Acebutolol hydrochloride;Melochinone M+ACN+H;M+ACN+H;M+2ACN+H Multiple InChIKey=BAQMYDQNMFBZNA-MNXVOIDGSA-N;NA;NA 414.2149 45.4 4;4;4 414.2692_270.4 5141659.288 8209926.047 25271654.16 21660800.37 22472072.53 15758834.81 14047370.9 13957705.84 14580472.43 14708313.21 14631549.93 13480392.99 14475214.96 13432356.21 13747461.38 13598190.35 8099212.18 13643545.92 12215189.52 13560699.77 14350188.74 13093529.53 11492577.33 11673567.06 6881906.246 6307449.492 13664840 14546050.39 8865806.126 6676097.306 9823477.744 7800088.408 5510490.64 12898990.8 8831430.734 8840431.827 12203558.12 10424652.22 11622944.75 11491822.45 11135748.7 5129367.721 11742598.69 5319199.744 6366062.383 4504743.61 28746340.39 33149678.17 22225041.48 18052353.34 21916655.1 36001102.73 18148673.34 19180273.1 18489119.11 18137144.41 16697696.44 17391013.16 15897548.52 16229110.54 11827327.16 14118206.22 13529488.45 8219124.75 7146208.799 5378336.276 7384597.502 4417480.15 7104917.996 9684606.743 8394617.082 6577995.182 10150948.55 9786902.727 9637558.11 6197239.415 9894045.86 8537509.605 9985845.649 6098144.662 8334042.426 9007965.057 8027539.984 6329897.174 5787152.014 9844654.448 7944593.068 9722363.899 9125445.391 6447860.549 9637962.376 6479644.036 6278766.351 9945483.994 26486429.25 34420182.22 20459956.72 15070536.76 31581621.3 33391967.12 21327120.51 16022303.38 14072983.25 12645417.01 14146166.45 13705435.62 12910913.44 11731647.56 10417131.49 13634875.89 14294677.01 14771854.79 7426241.764 12185452.91 12055169.48 11487925.33 10955637.68 10354744.78 9619785.374 9750547.132 10680673.6 8651479.041 10091360.12 6844480.156 6581295.959 8011093.874 10600246.11 8642973.182 10514429.52 11098206.06 10825897.34 10330437.63 8479350.914 11056791.53 4888650.501 10373423.66 5601243.29 9608217.247 8408967.565 6032512.616 0 8993620.374 22318857.4 40267596.49 25159341.54 14633224.49 25350506.68 28311709.92 25563829.78 18667874.65 16465377.94 16110032.11 15255308.98 14330688.08 13550313.72 14168511.03 14795762.8 13934404.25 15198178.24 13169918.96 11834498.45 8310327.429 5405617.315 3038271.244 1412622.632 11107857.54 10761150.97 12597634.6 11970019.88 10610626.15 10325073 12201860.37 12572012.84 8820510.381 8649438.967 4327950.509 8761908.912 10850394.98 4981072.723 4479445.939 5150154.031 9356601.661 10774999.22 10932031.44 7928043.082 9552198.046 8587647.038 25029142.33 31320577 18591172.21 17354288.47 C00908 Gentamicin C1a M+H-2H2O Unique NA 414.2692 270.4 4 414.2694_37.7 29063372.98 130794595.2 200825844.2 212481272.2 19908466.45 27352416.99 21600152.88 0 19041201.51 0 8206640.46 7985012.872 10882272.11 24737498.09 22831520.88 15828276.37 20666812.35 11943730.98 0 0 0 1227319.439 13338124.64 8534070.072 9707222.522 19249438.83 6337101.809 9293385.947 19336263.09 9132748.087 0 6368884.421 16215549.02 9990153.771 14445243.4 9694277.723 900568.3687 0 11007426.2 8191021.376 0 1397775.391 16517804.71 0 10305417.2 12889280.32 173296196.9 177173517.8 141692648.3 117565844.4 211436089.7 165052487.7 20907656.37 22730207.56 34120908.91 28385066.35 27083938.05 8436359.793 15479092.86 23945685.7 20055249.35 7329068.829 8909829.97 11635517.25 6394377.781 10516624.54 10338906.76 6758891.935 6755249.2 6755818.458 8861222.949 11505847.18 0 10781159.22 6533794.858 9293839.751 9997425.072 11261030.18 6805931.092 13247930.91 8252508.538 10151639.96 8783928.748 6486326.352 11201553.35 10049792.27 11261299.08 9577441.358 8007029.217 9362542.784 10333705.14 10214069.93 5251627.592 10136596.99 195203892 225492026 100741704.6 130634072.8 192995528.4 194722000.4 22230510.23 0 20888894.95 11690540.68 21211645.54 2815299.753 4428068.161 12251913.33 14182994 17930869.58 13739956.43 5803002.472 12095993.94 7249887.658 13051634.16 8293617.398 15551207.92 10298361.36 9668702.313 12002246.95 4416219.773 7967768.36 5089425.239 8180178.792 5532658.302 13959484.04 11499369.19 15684727.69 12973120.38 14964132.11 6944672.971 9093142.009 8707172.563 6690242.985 11503130.33 3720858.339 12771322.54 7725939.606 9072197.759 5501062.36 7750080.595 6955810.51 187393334.8 204449104.8 132346251.8 135608201.3 182199029.5 199306987.4 15720965.06 15049203.24 15615327.65 8897888.101 10772708.73 4381409.778 6400720.686 17044850.28 13002601.96 16652119.56 16123995.95 8189588.768 10288406.92 9331500.051 10816134.86 8509575.226 10108718.26 14058012 14851255.21 5013541.232 4958181.204 8847118.149 13662534.52 8974661.688 13053719.64 14686360.19 10425564.38 13030539.27 7815452.061 12214966.57 6007294.494 7799644.097 5134356.182 5091758.606 14360320.52 11127150.46 5981417.092 14283247.43 11265402.34 168796080.4 209420564.6 110064660.6 37280580.76 C00908 Gentamicin C1a M+H-2H2O Unique NA 414.2694 37.7 4 414.2875_30.1 0 0 0 0 0 0 2186451.753 2220848.083 3418193.157 3183426.292 3090745.255 2923848.159 2859493.668 1787890.841 2174405.551 1931596.053 1411246.052 2078678.736 3096011.759 2442248.242 2874694.225 3917935.904 4804037.061 5036866.869 0 0 4359179.478 3132424.489 3555708.975 14022049.77 2354686.058 3971134.869 4345486.598 2949423.631 3133460.728 6128556.742 3120853.453 5804895.855 2489515.529 3851088.654 2696029.225 3312502.162 5012569.841 2596215.321 0 0 0 0 0 0 0 0 0 0 2531419.934 1329650.006 0 3531978.905 6373631.36 2445061.257 2265616.569 2780996.61 3154133.682 1599411.362 2078141.589 4066237.544 3110195.252 3573711.505 3217936.635 2959228.539 5269977.091 4092530.676 0 0 4120455.854 4305793.77 3530488.854 3485543.512 3152915.117 9613784.355 1957132.185 3818102.695 2897394.758 2828651.014 3996281.487 10308954.03 3266122.849 2540114.654 3042781.258 5986637.302 3192938.869 4602641.285 0 0 0 0 0 3043586.205 0 0 0 1406559.377 3572994.459 2821961.903 10781479.8 1432149.063 2481427.624 4990367.2 4881721.317 3975557.557 9604309.631 2323463.631 2296399.797 2840258.892 3269465.308 2970103.857 3527984.847 4773862.459 6806707.265 2447049.864 0 0 2740577.469 3034291.451 3999116.152 5019671.291 2856071.494 3893149.461 5037144.105 4612056.689 1865408.606 3087436.665 6428379.271 2860024.722 2236645.576 2135224.021 1814689.712 2380269.867 2371145.879 3317642.06 0 0 0 0 4431562.135 8801761.016 0 0 0 0 3015229.545 2927909.778 2333381.406 1980442.892 2252644.327 1690992.091 8049143.584 4802523.957 3405971.804 2435127.641 4685477.722 2565428.986 0 5959059.317 7769944.886 3895992.152 3050861.36 0 0 2543357.183 2558654.931 3719717.477 2862823.912 7802864.12 4036402.155 2956503.161 3628543.683 5295068.413 3475311.797 1800248.901 2201007.512 3063147.094 3446994.046 1987036.837 1604718.246 0 0 0 0 0 4013896.802 - - - - - 414.2875 30.1 4 414.3059_28.4 0 0 0 0 0 0 11711680 22497911.92 24003131.58 18792516 32691914.32 32037904.59 31981908.68 19978237.49 20062613.73 19156487.45 17268209.97 19201274.48 29468139.78 21668453.75 25124011.34 27114961.36 2382368.916 48158521.45 0 0 33582825.77 46802051.63 19945762.79 21914153.86 28038314.35 33432756.77 2058690.812 23466071.54 25025772.94 37520106.35 27151327.56 19617824.89 20381940.05 34893466.78 24146253.99 26582515.16 17735382.7 21625241.86 1192186.728 939560.1718 0 0 0 887317.8984 0 0 432792.7078 0 26042234.51 14947619.13 963768.1374 31474609.04 22362676.43 20213206.04 21378844.36 23696385.78 33045012.73 16823542.91 23362223.95 33641477 30010187.56 20977965.95 31616921.97 25540895.52 43267425.79 35121017.37 0 0 27657816.56 37130495.99 37244919.85 22179012.04 30523906.42 24521553.52 23326963.12 28489104.02 37490264.01 25260407.64 27690451.64 25944183.48 22450077.16 28720642.92 23228431.87 21072552.85 21924729.94 31046304.94 0 0 0 0 0 0 0 0 0 0 21886044.62 28321325.26 17215685.44 16905475.11 29139534.11 46057967.37 48584957 25820929.1 24068760.18 16744530.57 23358583.99 32352528.12 38744621.86 26176556.41 24638832.04 39139206.72 24559731.34 25658340.72 0 1368471.717 23511353.93 27327806.35 24514053.93 12385476.66 22843023.92 25154532.3 30503010.66 22139773.81 21273606.69 25206466.98 36167767.21 40665849.18 22546125.28 19799153.1 16717592.57 23965623.18 28492296.95 31824076.58 0 0 0 0 0 0 9897689.737 0 0 0 27726796.71 21974837.49 13768143.21 17585981.26 25232574.15 13869206.27 11868775.09 14685776.42 38553645.88 20024488.29 30365326.33 27705276.5 0 16253301.03 37515909.43 29697117.34 39265598.26 3093166.754 971444.2389 30416116.63 21773837.24 29648556.17 27041998.39 35306159.66 34565810.99 36797643.75 30682085.54 44235476.1 23336826.21 23398025.59 24335852.24 26623199.04 30252421.18 19730960.86 14664435.67 0 0 0 0 0 0 - - - - - 414.3059 28.4 4 414.3215_10.9 28878759.26 1277694.884 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2138409.388 0 0 0 0 0 0 0 0 0 0 0 0 733453.895 0 0 0 1871052.22 0 0 0 0 0 0 1674980.777 0 0 0 0 1045271.447 3601327.115 0 0 314224.7339 379288.7725 0 0 3373692.042 4532517.926 6416950.683 0 464454.5822 1764675.36 0 366411.3391 0 0 347567.6865 0 0 0 0 0 318044.0891 413867.3437 0 0 0 1814565.727 0 0 12389044.18 0 0 274191.8158 0 254283.1688 164139.2598 192003.4907 2018065.3 0 187076.0162 1138369.848 399506.793 541889.8069 0 135930.0306 68023.5067 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7288820.719 0 6128876.761 0 0 0 6160920.987 0 5221529.984 0 0 0 0 0 6154041.982 0 0 0 0 0 0 4357832.481 179394.1535 0 0 0 0 880112.4224 189625.2836 190111.6019 0 0 206745.055 0 0 714113.388 180236.4759 392812.1519 217201.8751 0 188368.7986 0 995418.9042 0 197421.7841 240487.8631 0 1469998.728 0 1109305.059 172439.4328 3130617.531 0 0 0 1889281.275 0 0 0 0 0 0 0 203449.2232 0 0 443787.1423 29235708.76 - - - - - 414.3215 10.9 4 414.6165_51.3 6152631.694 39458447.89 25360810.5 25579924.43 3652634.264 3581536.327 2744389.698 4741034.538 3348540.314 5229995.628 5560944.98 3948401.435 4373269.218 3203314.1 3724842.549 5688896.497 4244295.544 3237911.749 4567894.633 2818180.425 3781969.735 5767613.072 2199842.978 3564500.292 3466843.379 3440991.593 2931380.785 3601472.912 4417183.95 0 3477456.462 4044343.976 3017947.767 3686383.047 5033148.804 0 3099360.935 4307855.902 3760835.324 4145144.617 4419991.555 4547682.303 5324123.721 5156643.715 3252690.718 3288638.328 23952089.17 23405658.83 37416944.84 38002546.11 26745424.9 26870405.05 7166420.319 3456883.34 3787776.082 3426333.998 4378242.685 4206189.39 3882284.416 2612218.89 3228461.972 3592856.618 6088119.741 3262712.385 3416906.112 2391876.074 3309735.913 11094770.53 3773007.847 3313388.919 6968317.266 3938092.368 3292040.7 4556687.188 3274593.956 2988177.639 4295336.054 2115821.439 2223484.312 3272272.065 3026973.377 3760739.036 5279502.359 4275184.83 3494175.083 4611841.211 3762149.227 3884651.66 3568475.598 3609455.232 2397310.23 10772661.44 3142817.526 3371340.84 22773803.78 22933794.48 32728756.9 32682902.43 25526513.29 25175061.57 8588706.009 10019116.6 5655547.099 2017658.776 3559150.858 6724704.322 2449401.669 5652114.344 1906667.096 2144753.418 5810649.751 5811900.411 4288922.355 5005798.68 7243190.866 3460451.473 2519467.935 3955102.575 4257541.166 3409342.055 471957.6682 2678012.235 4596663.244 1730412.607 5732014.713 4554193.734 9536032.209 3369702.424 10415168.8 5151897.297 3515513.829 2527352.469 4893270.907 1251897.811 2584771.648 2863652.671 2935825.896 2798015.065 3671894.261 3717202.985 3102210.714 2564110.204 22112296.03 22133239.35 35155114.02 27647699.58 22862478.18 22777796.92 404914.4027 326969.5675 2389773.57 1721853.347 1912474.253 7692361.001 3023219.878 8949772.762 3360958.603 4769411.735 1858085.049 4111772.769 3818864.529 5189631.553 2888069.629 3763441.728 24319560.22 1645445.964 2494064.947 433809.047 4069825.964 3667868.659 5003164.259 3190268.873 5018538.779 3749064.326 4478654.829 1495981.859 3993367.195 4861064.782 7415969.142 8408954.455 10611524.79 2196433.538 11927930.07 2766183.557 4145999.954 2058208.385 2098486.921 22880246.26 22612202.02 31987873.83 6057871.24 - - - - - 414.6165 51.3 4 414.7145_56.6 0 1940861.27 1743653.013 1551523.404 0 0 0 0 0 0 0 7269781.859 0 0 0 0 0 0 0 0 0 0 701472.3951 0 0 0 0 0 0 0 0 0 0 0 0 0 0 833042.4321 0 0 0 2299174.994 0 0 0 0 2711984.026 2291210.42 4006316.23 4239312.283 2022778.991 2316493.739 979299.2775 438081.4373 1216508.827 0 0 6176604.58 812984.5286 0 590408.9147 0 0 3777762.611 6529662.542 588154.1773 0 2293770.883 1609857.456 0 0 0 1570773.936 438465.8137 1267513.01 0 648435.3818 310840.216 0 1200258.856 1518013.207 0 0 1886883.369 316512.6556 0 307546.1637 3233207.472 0 0 408324.2748 0 327675.8069 439677.8014 3949962.752 2647877.37 4353058.647 5099944.916 3131520.527 4606621.067 1692292.617 139746.5001 0 1198435.351 828332.1941 68452.0874 0 0 0 0 0 1320759.87 0 0 0 887493.2392 0 1885296.198 0 0 223740.5975 332232.3719 995465.182 214195.7751 1307048.965 0 162045.9833 2475193.264 5123773.753 33497.49467 0 0 870776.9051 0 0 1042753.306 40967.02343 178707.5536 0 0 249805.1986 1091482.058 4376161.376 5359121.22 5317980.44 4074291.797 3581747.852 3890534.306 323352.443 465467.186 604286.3753 5142340.664 458112.6453 396514.9273 0 355244.1618 0 0 424409.7635 319694.0774 0 0 0 0 0 0 5933639.438 635006.6385 980584.2988 0 327204.5227 0 876932.9142 0 0 303649.4302 4475510.466 1543538.507 4653613.885 1663739.74 244267.197 0 2480506.775 289083.06 0 300697.8638 973976.9412 4116174.918 2984952.234 3648174.748 0 - - - - - 414.7145 56.6 4 414.7725_118.9 0 0 798878.8659 851350.5693 0 0 0 0 0 0 0 0 0 0 0 0 405183.3366 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1897966.639 1731308.257 2126015.36 380329.0334 1413729.265 1230954.156 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1850705.572 1975398.495 972226.7143 748941.3451 1681753.324 1695567.219 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2079733.22 1578216.011 1236217.457 1120818.273 1706930.779 1451594.49 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2014372.973 1771112.762 1869412.401 1352752.273 C07515 Halothane 2M+Na Unique InChIKey=BCQZXOMGPXTTIC-UHFFFAOYSA-N 414.7725 118.9 4 414.8477_68.4 2511859.498 572736.0054 776889.2572 1785146.297 3649485.884 4130294.378 3010230.923 3731474.613 2478909.955 4722775.263 5802250.768 1318515.395 3281587.791 2171361.471 2373979.675 4100533.69 5564625.741 1948455.874 1175698.378 1742870.088 3886411.24 2250458.243 2556810.171 3810018.202 4431073.582 4397362.748 1857262.74 3917436.826 4012742.561 3428636.168 5804753.676 2560435.691 2995640.055 4556435.223 5305915.617 2402660.045 44348.30836 3546390.211 2590936.383 4084888.274 6127800.528 3370252.249 7031370.548 2526146.745 3083203.188 2382591.684 542932.0436 889375.4575 761454.0499 1502899.008 1167241.477 1328228.419 2694906.084 1808316.386 3094745.154 5787281.104 1813562.477 4240317.785 4122735.915 2182465.871 6237810.413 2986300.251 3888380.436 2933063.872 6700083.678 3486094.948 3180543.874 85263.37389 3825272.522 4725032.041 3409710.053 6172622.519 2492022.418 3685834.137 1281046.56 6249582.088 4080840.881 198661.9604 2806934.244 2255852.662 2838490.567 4319978.656 76254.52524 5730559.838 5337094.232 1044911.285 2352046.883 4887014.182 2277478.631 1376549.145 4230726.488 3124024.758 3992015.324 3484468.285 1015877.439 1011386.029 0 680998.0249 1104578.085 1594407.386 2590935.526 2541542.09 4101957.113 3764261.059 3709337.522 3315198.165 1500208.333 242972.798 6712678.707 3103456.024 5410350.575 1559555.951 4315710.232 2071256.002 4375413.495 5937291.24 6622000.538 4079816.636 2216948.204 4928302.501 1942484.748 2599001.621 2764530.355 2259622.417 4092267.727 1880040.555 1425933.138 2566241.096 3324394.93 3357960.409 7142541.357 2590415.439 1251915.408 1397147.737 2578228.089 3325737.577 2459248.336 3175492.417 5006655.64 5366514.706 4680696.57 3382239.685 1102113.219 1339106.849 1066379.011 0 645699.8419 1301961.053 2370930.007 0 4220942.13 2780427.131 5091577.867 3714809.129 6380717.515 5679988.331 5175338.92 4340079.096 4161435.555 2720201.427 6753113.694 5216064.865 2098237.536 4678364.079 3251908.141 3943028.236 3581715.349 2705499.523 0 3406630.908 4390210.035 6553171.075 0 2839470.396 5713497.624 2781564.237 4629373.841 4269369.406 7027102.435 5850095.985 4024865.753 5840805.022 4051275.22 4205703.226 4508473.901 2477410.023 2636301.781 473428.211 439277.8721 530384.1848 2761961.632 C17104 Costatone M+Na Unique NA 414.8477 68.4 4 414.8687_15.1 342764.4599 304468.5961 246395.5756 288319.8207 235846.4245 326220.279 261383.7754 327696.6786 0 242907.1261 206616.7455 0 0 0 202559.5 0 224122.9392 0 0 0 203749.6253 0 217047.3844 0 221870.1126 203935.6802 0 0 0 0 0 0 223176.874 208696.807 0 0 0 0 0 233545.1298 0 290804.356 0 182055.6351 220775.3599 0 148645.0389 0 167989.4228 0 0 0 188172.7482 268463.5378 0 0 316000.5695 218048.1324 250479.9539 204255.0811 245639.5938 314986.1323 332825.619 0 254502.77 0 243335.2276 0 208385.2756 263498.7301 313308.768 259104.3572 243214.948 266711.7431 228660.523 290181.7433 150089.9696 179289.3269 214492.5409 0 0 0 0 238023.2763 288373.9769 0 139760.8115 258932.0756 206892.8957 223382.512 227518.8594 243263.1789 237472.2926 192240.4211 0 0 0 0 140538.1726 0 222239.3153 296065.3596 292068.8115 237937.9831 239072.4926 210137.3027 0 0 311703.4047 0 240764.514 195761.9408 174635.381 0 0 0 0 0 0 0 263375.8957 235571.5347 311090.8994 265341.152 0 0 0 204496.7983 198540.6232 0 0 170351.7414 0 0 261296.1059 244479.1668 200094.295 264028.0222 283639.2323 312551.0392 245196.8956 246582.9892 208822.6573 192544.8268 136240.4599 0 98090.01403 97414.96594 247606.0197 0 254503.1082 220078.5141 285597.3832 226683.3404 250757.0609 199909.0191 245860.4779 134166.9036 210917.5167 0 0 0 237568.9163 202818.8453 0 0 0 205807.3522 273434.6747 284993.9374 237136.036 268708.1129 215042.4022 242910.4946 275108.6142 267163.629 215021.5749 268624.3955 332144.6649 252034.8742 254435.3175 344874.6099 315087.0068 264673.6149 241850.3465 291091.2864 285740.4515 87699.93626 197574.8692 0 252708.1527 C18966 Bromophos-ethyl M+Na Multiple NA 414.8687 15.1 4 414.8687_67 0 0 1667503.777 1209265.424 0 0 0 4497955.719 5376626.948 0 0 5158770.07 0 6643281.072 0 0 0 4846040.045 0 6653781.262 0 7844711.872 304392.9087 5632179.633 0 0 5243213.705 0 0 0 0 7134261.216 0 0 5481178.311 5000009.752 5024546.703 4756392.607 0 0 0 3551791.305 0 0 4291884.342 0 1321666.027 1310551.357 870534.5775 0 0 0 228136.3441 2112687.656 6289619.746 4424259.516 5102129.978 0 1305249.968 3691891.27 0 3627066.094 5297107.352 0 0 0 3609350.898 5163350.562 0 0 0 6062165.939 0 2096660.073 2876435.697 0 0 4506709.85 0 6154564.051 0 6058053.681 7674717.439 0 0 6122192.571 4348217.669 0 0 6243501.45 0 3498789.222 0 3235666.379 0 0 0 0 385814.2244 0 0 2029180.486 0 811493.3054 739031.5533 3442964.227 7125757.233 7248008.099 0 4789386.92 0 3554389.961 4414415.808 7251796.879 0 0 0 6592377.053 5747099.313 0 1288819.39 2073405.942 0 2366734.789 0 0 4716914.668 3849117.187 0 0 0 2842881.504 4398252.589 4238332.438 2384803.144 2198299.358 2650673.302 2753740.917 3454382.079 3237027.337 2973732.795 3658725.041 0 0 0 0 2280141.566 1196441.062 1345408.761 6057748.194 0 0 0 1520913.913 5781537.085 2852848.593 4398997.775 4621094.994 846290.6638 5472589.136 8115771.632 4748930.076 2192964.666 4613215.984 4842593.324 6063659.061 7066238.085 341095.8829 3642541.011 2070900.385 2483988.057 7563426.275 3367212.435 3111927.356 4114527.449 0 3165335.063 3271120.855 1458719.887 5887544.876 2258643.567 4451651.31 428766.7208 3918988.165 8077533.005 1220150.662 1049476.035 1582174.294 1706729.723 0 0 C18966 Bromophos-ethyl M+Na Multiple NA 414.8687 67 4 414.8775_15.4 0 0 0 0 87246.90646 0 110725.0406 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239452.2887 105619.308 184840.2995 0 0 0 0 0 0 0 0 0 0 0 135765.8663 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202586.0445 0 0 0 0 66379.95029 0 0 0 0 186175.1419 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134441.7478 0 131384.9287 0 0 0 0 50121.45884 0 0 0 0 0 0 0 0 96654.74254 0 0 71500.08386 0 0 130203.107 0 65848.63274 83193.56681 0 140617.7531 0 0 0 0 0 0 163202.1386 129076.7226 0 0 0 55471.78482 C07636 Iodoquinol M+NH4 Unique NA 414.8775 15.4 4 414.8858_60.9 0 0 0 0 1335539.342 1258946.312 299061.0765 0 3609456.813 578682.9901 1581502.732 0 0 0 0 0 0 0 0 0 355572.0184 637290.5868 0 0 765675.6848 0 0 0 0 0 0 0 480484.0503 546366.5633 0 0 0 221769.8617 0 1079191.593 2433214.685 0 0 547748.4017 0 0 0 0 0 0 0 0 2214314.371 0 0 0 0 0 1673370.183 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1189173.513 0 756430.4418 0 879496.5094 1299289.683 0 1125606.567 0 0 0 0 0 0 0 0 0 0 0 1500371.589 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 782144.8999 3187471.998 0 0 0 0 0 1215091.984 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 682715.2576 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 886957.2052 0 0 829713.6999 0 0 0 3281651.13 0 0 0 0 0 0 0 0 - - - - - 414.8858 60.9 4 414.8964_60.1 3754545.735 16817390.49 13989999.4 13214868.66 1828634.095 1528871.244 1105253.524 983215.0602 0 170537.756 247583.6948 0 676044.3239 0 1327977.968 0 1202237.445 1885736.404 0 0 1147686.932 468117.4485 3618763.937 1174806.637 1380225.233 1606579.139 1660526.904 0 408135.9229 0 389629.1813 0 808829.7447 853012.1895 635411.8395 0 0 688771.2915 1185558.615 1230596.33 1274541.944 754673.8112 0 3223176.635 1521936.185 1055166.195 14040632.78 14805473.91 15043599.92 13928185.59 18268059.06 18400994.42 3314714.8 3259241.965 1361547.742 1859908.228 1458350.407 1676092.552 1466597.554 1176199.641 1998085.81 2024152.439 1419336.858 1646025.291 1524145.268 2030552.106 1706934.987 1536096.055 2051820.945 1328149.725 1815572.639 1414095.472 2510993.693 2697272.675 1767549.932 967978.8627 1677312.163 1086599.402 1242587.924 1413123.144 0 1263511.184 0 2089703.938 1168339.521 0 1184804.409 1038401.244 1754194.982 1023117.04 1486946.714 1512948.931 1715981.252 1803945.868 18395837.05 18844271.9 14212187.76 15487557.67 16444051.38 16488046.46 2478086.707 2817925.389 1814109.795 1062471.498 853093.3665 1298867.087 0 0 0 0 2030920.254 1676603.076 983373.9381 0 0 1218382.41 832076.6683 1167288.139 2360060.47 781321.9253 2544994.033 2897351.403 738920.7725 1039919.206 1491519.011 891942.9725 0 1424489.724 0 0 703624.1171 1299641.59 0 0 987764.088 1206052.746 905748.8078 992626.4882 718537.4324 1153589.917 1536103.619 1737499.348 15989209.45 14848721.53 14964982.45 16905272.28 15376507.42 14781700.29 2040934.559 1992488.89 1258793.947 1070580.557 2695246.323 1383190.875 1117244.765 867551.6781 915125.1657 1088103.98 1330843.383 1093360.254 0 0 726745.6088 774112.9339 0 947528.2255 0 2296726.345 1881846.689 801077.3234 973214.6782 0 2721219.316 533014.7157 1583573.841 3444980.59 1306344.249 1246147.126 554412.7185 1409378.919 2665051.153 0 1090532.524 606475.7948 825033.5185 1484742.218 1186652.54 14314246.69 14256490.67 18355507.98 1372114.327 - - - - - 414.8964 60.1 4 414.9397_11.1 217375.8522 0 0 0 41585.6828 73118.45598 78889.87728 0 39426.62649 0 84529.99668 0 0 0 0 0 0 0 0 0 82718.73406 0 0 0 0 43125.35373 0 0 0 0 0 0 0 0 0 0 0 22959.5724 0 0 0 0 56134.79149 0 34236.68498 201284.3372 31962.34874 0 0 0 0 0 107524.8026 0 0 0 92679.23161 113467.3613 0 108177.8696 0 0 74325.47358 0 0 0 0 0 0 0 0 0 0 0 0 0 0 52577.63964 0 0 0 0 0 0 30703.40563 0 0 0 0 0 24474.69116 0 0 62098.02254 0 0 0 0 0 0 52981.88304 27450.95921 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 123808.304 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 35276.29173 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 57536.0466 0 0 0 0 0 0 0 0 0 0 0 0 0 0 42078.75615 0 0 0 59400.86737 C06367;C17946 1-Carboxyvinyl carboxyphosphonate;Carboxyphosphonoenolpyruvate;Carboxyphosphonopyruvate 2M+Na;2M+Na Multiple NA;NA 414.9397 11.1 4;4 414.9576_69.7 0 0 0 0 1302574.031 1417679.222 471083.8749 449095.6354 917214.5116 792759.0756 734244.1412 749656.6257 412975.3203 1047618.205 571000.2655 901301.6039 583247.6251 599060.0716 707001.2022 744858.4511 650517.2258 1275577.881 605776.7631 514823.3202 1084976.229 1279933.821 492806.5854 532249.6484 676468.2037 0 584052.1699 568127.6245 639021.8701 760741.4086 670594.5643 7515457.596 471636.3256 791422.1038 482260.3906 557019.7373 635508.8107 828968.2141 805080.7114 790093.3469 1176071.379 1207711.503 0 0 0 0 0 0 2295931.695 2369111.674 3297089.762 4981731.24 3431868.732 1829425.333 0 0 6407399.55 1941423.564 1918839.702 1346516.226 0 0 0 353329.9575 0 191630.2549 515507.5924 1708605.183 1836852.413 1011656.187 0 0 74741.3929 1298393.948 107995.5962 0 124204.2463 1764628.299 686496.7111 818276.605 2834194.675 0 422784.5692 497974.3674 1005980.829 970009.9949 2003273.001 845872.8423 3335414.081 3235147.103 0 1797987.55 0 0 1513999.393 0 1571271.017 986696.4611 4058137.473 639107.5001 0 2273730.055 748542.2345 824827.958 1037677.606 0 1022230.067 3238801.923 1497522.551 1114216.656 3540506.92 536944.5488 641598.7591 0 1254413.805 0 1351412.244 718937.7846 935558.6537 807771.1337 0 711319.3452 543780.3448 3307803.197 0 0 1631155.896 392427.5279 518318.4379 3597035.233 837612.9099 466213.3261 406519.1074 3574263.246 1935165.491 2495472.771 2837814.555 2522829.288 0 0 0 0 0 0 1880183.488 207928.7979 1057670.881 0 5318614.253 103277.9881 680521.0782 883870.4807 1309550.584 1135311.692 0 768217.6335 1757929.695 1899809.817 0 0 7660973.923 862044.76 1563274.356 850963.7109 248086.6269 3021007.569 1134796.96 820386.1701 0 276522.5339 1276145.717 1642534.676 1211126.915 532518.7019 0 551721.7875 1089154.978 781218.9911 763975.951 1001945.43 1159574.3 1250191.98 1167989.281 0 0 0 0 - - - - - 414.9576 69.7 4 414.9811_67.7 0 0 0 0 0 0 1195608.203 0 0 0 0 2755176.59 1646221.083 0 1083377.843 0 579413.479 0 0 0 0 0 2166197.733 942715.4494 964890.7484 439870.8657 2036105.961 2999058.241 710577.5037 0 2110556.938 1997766.022 664189.6687 0 0 4785258.948 4355308.043 1121626.503 1623189.846 2718745.297 876629.0694 589456.8587 0 2739812.586 1307003.502 1151693.346 1783083.507 0 0 0 0 0 0 0 0 0 0 0 1371837.966 2930566.305 0 991266.6835 3829072.625 0 0 0 0 974520.1397 2564531.712 771507.8194 0 1937452.506 0 2187797.808 3264753.786 0 168463.3611 0 967748.2773 3386958.49 517848.6741 2058457.52 1273351.2 2502181.04 0 4717987.062 1324126.563 1447008.984 0 2852592.155 0 1580086.259 1439616.949 1590380.566 0 0 0 0 470085.7346 0 0 1028854.663 496626.741 7203178.63 910977.795 0 555949.7341 0 0 3953821.904 1354131.592 0 1119884.73 0 638652.6135 0 1174223.778 1220091.116 1221153.555 1090905.211 718030.249 1203875.117 0 1092436.677 1322922.77 945398.8811 1011272.569 0 772635.8865 625055.6448 1248604.102 1562169.971 2575373.221 934956.4391 2570217.132 663314.1265 1473355.664 808697.6757 0 1010462.464 1828491.715 1648244.249 0 213901.3513 0 0 0 0 0 1087757.391 0 0 647167.2837 921032.6559 1280362.998 860529.4787 0 0 977856.8612 2751715.297 983372.7708 2458923.073 1167186.313 2882458.164 0 1412554.277 0 801939.3492 913615.5527 813318.5924 620653.4942 0 0 1711520.146 891041.1922 2584173.628 1219434.404 0 7961197.295 1235164.645 1688154.553 1540270.257 697363.8449 1219176.938 1301756.383 1520174.394 1541557.587 516360.3826 0 0 0 C00447;C11472;C19879 Sedoheptulose 17-bisphosphate;D-Sedoheptulose 17-bisphosphate;D-altro-Heptulose 17-biphosphate;D-glycero-beta-D-manno-Heptose 17-bisphosphate;D-glycero-alpha-D-manno-Heptose 17-bisphosphate M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=OKHXOUGRECCASI-VVXDDPDLNA-N;NA;NA 414.9811 67.7 4;4;4 415.0022_71.4 0 719540.1805 1359063.92 1098275.607 574568.2679 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 505530.669 506367.1927 869519.1243 860767.841 634293.0618 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271785.4929 0 855617.0139 1247098.564 484984.6599 473134.7852 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 470429.7995 345644.57 605372.0345 537124.728 535312.1141 564465.596 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1629316.832 522217.8105 572952.0143 0 - - - - - 415.0022 71.4 4 415.0557_71.9 0 0 0 0 3604838.463 3616378.492 0 405439.1268 323105.8522 480924.8663 615611.5695 562890.2584 176014.8307 494469.7375 496112.6726 534228.9314 154782.0354 0 266143.1137 0 406966.8936 1009721.981 529267.4384 170313.0035 3218960.887 3312129.356 136868.0323 426674.6168 458204.4901 439656.5341 258752.5418 243135.5782 294742.3459 1222446.872 257386.573 385157.7882 615350.1855 335392.1904 0 209251.3741 114232.48 861087.61 569447.2367 484509.026 3065726.111 3185651.119 0 0 0 0 1949945.786 357613.8845 1238691.92 0 0 0 0 0 0 0 0 0 0 0 0 0 0 563442.1248 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270418.4439 0 0 1857159.796 1867117.161 197122.532 249145.1261 0 0 0 0 976529.1682 0 0 0 0 0 0 0 0 0 0 0 986949.3344 0 0 0 0 0 0 0 0 0 0 0 0 315882.9417 0 531494.5084 761853.2376 0 833781.2936 0 0 0 0 0 0 0 494354.7404 479050.7533 1880200.102 1735548.77 0 0 0 0 0 0 0 0 245344.1143 0 0 0 419478.9018 527048.4466 0 0 0 0 1637219.192 1650450.095 0 0 0 577029.1482 0 0 0 1415747.567 1083593.487 182838.9737 0 437855.2486 1994127.652 1689353.617 1723918.256 0 417761.9617 1091367.077 2009562.741 213712.0469 0 1947986.179 753011.9936 1133409.981 967992.2528 0 0 0 0 C13416 Sodium equilin sulfate M+2Na-H Unique NA 415.0557 71.9 4 415.1061_105.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1533385.272 0 0 1722273.707 1404405.576 1613046.351 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1410847.086 3072014.433 990186.2294 2916014.041 3409192.711 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 523916.0262 0 0 584389.4198 0 0 0 0 0 0 729716.1504 1886921.143 0 2006267.153 0 0 0 3508195.893 0 884880.9138 3828286.878 4591099.064 0 0 0 0 0 0 0 0 2092227.83 0 892844.1687 0 0 0 1268235.155 364782.1255 1642885.981 0 6925993.165 2971713.672 0 293877.8317 0 770375.9697 1728904.422 388797.4344 0 0 1109151.75 192258.755 3830214.734 6130949.202 648866.999 4229146.456 4394088.807 4428794.722 8368826.948 1714874.391 6263204.462 454963.5622 7136290.561 539879.3259 1036100.077 2409776.388 4939375.024 4784130.366 5073315.923 5966466.529 0 0 0 0 0 0 0 0 2985332.922 0 0 0 2751438.468 3976238.601 1512516.645 3261941.389 296551.9659 1804671.02 6178000.33 7166971.868 4627204.615 3644538.195 2515091.274 3951098.379 1669274.143 0 0 6392828.576 5797942.295 2463076.224 0 3970422.441 6425367.02 4321950.326 5048748.606 1222287.254 5346255.848 4849593.026 7092931.803 4049127.724 1812097.438 1622246.99 5974369.909 3968999.428 3537396.746 0 0 0 0 C12383;C18444;C18632 Premithramycinone;Pyrazosulfuron-ethyl;1-OH-Nogalamycinone M+H;M+H;M+H Multiple NA;NA;NA 415.1061 105.8 3;3;3 415.1957_96 0 0 3167801.028 2649396.648 130415.014 0 0 0 215739.0403 0 0 0 0 0 0 0 0 0 0 0 210376.5683 0 0 0 0 215405.0242 0 59216.5829 0 0 0 0 50724.00612 135999.7955 102638.7975 0 0 0 0 0 0 169372.6044 0 130933.1475 298142.3568 329107.4013 2426015.32 2698205.177 0 0 1743057.204 0 0 92164.20702 0 0 0 0 0 0 0 0 0 0 0 0 0 0 588438.7536 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 472386.4753 514205.5701 778824.1416 1721188.583 0 0 2066989.326 2616023.28 109436.706 88466.96983 0 373142.9013 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110531.2396 102966.0216 0 0 0 0 0 0 0 0 0 0 224530.302 0 0 176676.7957 0 0 0 0 0 0 1975157.083 1548039.63 0 0 0 1342568.374 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14792.71182 119854.5602 1774426.612 2101933.645 0 0 C06495;C12864;C13824;C15619 Compound III(S);5-(7-(4-(4-Ethyl-45-dihydrooxazol-2-yl)phenoxy)heptyl)-3-methylisoxazole;Tamibarotene;Am 80;R-L3;Am 580 M+2Na-H;M+ACN+Na;M+NH4;M+ACN+Na Multiple NA;InChIKey=MUTNCGKQJGXKEM-UHFFFAOYSA-N;NA;NA 415.1957 96 4;4;4;4 415.2112_27.4 168276522.1 169521844.1 84671819.77 86872405.91 114533970.4 108843746.7 236926462.4 317066604 342605409.5 356826625.9 369618955.6 251463608.4 395981639.3 274010218.5 233572577.9 385068815.5 246790095.8 260945342.7 390701173.8 272842925.7 368744008 231227391.5 326231199.6 267476637 106258204.9 108045299.3 289647684.9 538792549.9 256303270.8 132141519.3 403937437.9 385998241.4 355529605.3 380553142.9 353109209.8 154651296.2 284158474.7 455524412.2 394387616.5 282816865.1 188258069.8 266494906.2 145573255.4 203688173.5 107545811.2 110619751 81936498.21 80756157.03 155136949.6 314076203.4 73741308.74 71886142.21 103011729 106316763.1 388733837.8 396991294.6 251942493.7 188864101.4 175344759.9 249917856.6 260675052 171919310.4 188320134.3 214674488.6 213339789.8 309426064.7 257582754.5 563239109.1 286694595.4 266515674.4 356523075.8 252230972.2 102429172.9 95098617.11 200950269.4 361831273.8 207529218.5 522686086.7 310344206.9 244509756.9 376932468.6 374008826.9 214527203.5 228760230.3 190354470 383486580.2 217500126.4 360539449 289503455.1 256963140.8 215263962.7 284114641.2 100733742.2 94205154.97 78245040.14 73256503.96 355808086.3 385511321.9 150897758.3 144135517.2 74191805.04 72806565.23 310355180.8 296145740 422121568.3 408395005 229781450.7 215003897.1 136516535.2 212580262.3 191931715.6 219095810.3 213817232.5 146977195 314104647.4 353225237.8 181690993.2 213089220.2 310528059.5 258052559.1 78787846.91 78754978.68 389639116.6 337135249.1 299755164.6 235628513.1 468253987.6 257279990.3 311995795.8 280715274.2 251924110.9 488024227.3 194236183 191066167.4 249926033.2 270588916.7 346009774.7 263526115.2 291692185.1 250885582.9 64990569.75 38287821.71 134532606.9 132867553.5 415208583.4 362488336 186311735.1 190178080.9 128405671.4 123692841.4 338464437.3 245367719.7 270937799.5 279357940.7 159173365 287079840 111255191.1 82828678.97 401360325.2 259581272.1 392102216.9 236504973.8 185945769 338590681.3 149526617.2 453942775.4 196524115.3 112376076.8 108837397.7 164664224 352523214.7 286366829.1 210445458 160680533.3 290786085.1 267215887.6 235691967.1 170591833.6 199540730.3 370495739.3 277349592.3 190621607 271966036.4 374232770.5 539914183.6 107324022.9 113061806.8 183155404.1 190123370 375403593.7 435854061.4 C10658;C12512;C15382;C15440 Magnoshinin;Eplerenone;Estra-135(10)-triene-36alpha17beta-triol triacetate;Estra-135(10)-triene-36beta17beta-triol triacetate M+H;M+H;M+H;M+H Multiple NA;InChIKey=JUKPWJGBANNWMW-VWBFHTRKSA-N;NA;NA 415.2112 27.4 2;2;2;2 415.2724_29.3 2489506.679 25183961.55 21887426.12 23415294.34 1769094.966 89491098.46 0 553513.7309 0 0 0 0 307014.8956 0 713643.0281 0 0 493504.9629 0 0 0 0 0 849120.1721 0 115493201.4 0 0 0 0 0 0 0 0 0 0 0 0 0 4832864.707 0 0 0 0 0 178695407.3 28047169.77 27166634.97 18427864.42 18270442.96 23953891.62 34092658.52 6255496.264 4278632.249 4605325.699 186154619.3 4170214.565 63849211.73 55986265.89 3998712.923 3955106.031 3437201.142 3440098.72 0 6667905.477 5283353.39 3505978.809 4841228.99 0 5540296.477 0 4454158.388 0 0 4123293.491 3920626.567 5599518.177 4715772.322 0 4122851.526 0 0 3768947.918 4550620.811 5564142.474 0 5203171.894 3226718.888 3368692.757 0 5237576.951 3368389.536 3366018.027 3270962.433 34668588.81 43342872.95 16632048.82 14260223.64 18424836.5 25257229.65 1872469.633 1444279.634 1364146.568 70338209.4 1468811.665 1502997.749 1386589.779 1531664.883 1365955.36 93183709.73 61542754.84 1605200.414 0 1549282.437 0 1587612.276 0 2585087.862 1325385.873 0 56660892.76 44395292.35 0 1335962.346 2344982.824 1932697.189 0 1785821.224 1821304.205 2122655.398 1383437.515 0 1777453.686 2200941.604 1373930.974 0 0 1543763.487 1363360.701 2240095.089 0 0 16170709.82 25903984.72 104207751 12343783.2 28525002.58 25238361.53 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45773160.77 0 26752621.61 34911701.12 12994609.84 1303156.404 C14488;C15127;C15370 21-Fluoroprogesterone;21-Fluoropregn-4-ene-320-dione;6alpha-Fluoropregn-4-ene-320-dione;6alpha-Fluoroprogesterone;Androsta-516-dieno1716-bquinolin-3beta-ol;1617-(32-Quinolino)androst-5-en-3beta-ol M+2ACN+H;M+2ACN+H;M+ACN+H Multiple NA;NA;NA 415.2724 29.3 4;4;4 415.308_28.9 3740785.672 0 7400958.214 7418900.696 0 0 2077755.686 3094651.91 2395428.27 2901865.968 5962430.898 4398418.765 4832815.236 2325545.389 2788763.718 2471302.665 2376644.02 2726994.978 4588962.898 0 3297557.354 3282917.47 0 8107335.219 0 0 5271236.717 7330421.226 1710120.709 0 3735949.91 0 0 2818507.494 3701188.463 0 2878433.616 2156232.921 3310519.976 0 3618201.649 2917666.135 2937268.106 3023044.722 0 0 5872870.425 7488978.381 11970986.64 9877875.709 5275396.026 6718624.97 0 0 3245975.933 0 0 4361071.643 2672423.064 1900089.512 2844979.549 3208418.95 5497338.09 0 0 5022744.796 3931116.472 2155300.341 5114652.396 3453144.637 8962211.113 6052093.719 0 0 4543718.845 5596634.223 4206762.425 0 5377576.742 0 2187012.005 3511051.564 6227886.159 1775953.375 3519783.781 0 2904505.842 3591568.047 3331370.885 2338281.092 0 3388947.041 0 0 5357293.924 3503323.233 11295362.84 6319832.274 4243106.411 3761311.302 0 0 3630978.095 4616668.461 1984844.851 2804853.273 4637762.263 12712012.8 8427542.063 0 3388072.155 2758056.424 3908289.617 6169259.67 5690649.422 3215808.831 4010097.402 5886070.071 2899235.27 4380535.143 0 0 0 4182663.768 3357215.306 0 3172296.561 3065736.345 4509063.707 3845885.115 3283283.806 0 5463992.636 6651406.153 3128954.284 0 2323295.653 3563090.776 5434386.149 4354555.442 0 0 3730704.581 3574466.113 9266965.749 6892424.572 3738981.996 4689596.073 0 0 4460963.565 2852527.037 1531194.608 1972808.4 3525023.986 1647206.662 0 0 6364542.496 3007558.416 5436741.989 3982178.352 0 2380352.986 9410011.961 4435104.381 5519974.862 0 0 4925512.738 2893818.695 3768613.839 3428163.175 5273092.582 6419453.482 5562801.445 9374244.565 7207284.867 5801558.525 3127753.686 2921511.275 4631435.071 5133313.192 2516204.583 1616986.487 0 0 4677456.345 3697453.092 8160499.403 4316373.883 - - - - - 415.308 28.9 4 415.3411_26.7 9433368.662 0 6017306.912 4325020.831 6000694.166 6170146.102 11170959.96 11574153.95 10502735.4 11756013.83 9785797.804 10927627.53 12364355.39 10339119.27 11321754.1 11196672.47 11756901.06 12195107.16 16733279.9 15801547.15 9504992.245 9676764.243 12988986.04 9345208.344 5851910.526 5577425.853 10510235.11 10696282.38 11274988.27 0 12248200.23 16881062.44 12021138.92 11014152.83 9007861.408 0 10600730.55 6740536.367 13561759.66 11643687.84 11407624.07 8936424.807 9300672.201 8062559.032 5647304.413 5954802.857 5032905.09 2375878.299 6315058.272 6886408.165 3817177.432 6303100.103 4586522.331 5573396.531 6063498.432 12412803.69 10722604.01 9603571.242 9345193.42 11010558.7 11771681.15 8320362 9649449.806 12443380.91 7948633.58 9937975.672 10484213.91 14369388.84 10675528.2 12012528.6 9848698.96 9951463.237 5388633.712 5057479.758 11808639.2 11860494.08 10691908.65 13842386.96 10456249.16 9639688.435 12664667.43 13281029.55 9102177.795 9897532.068 10502768.51 11222601.73 11682639.51 11702573.93 9332483.869 12514156.72 12274353.39 11108400.32 5383518.946 4929533.442 15881704.72 2755016.852 11478588.63 11102916.45 2972311.35 4171113.071 4980275.841 4839656.833 10454765.13 10203820.76 11604397.14 11789295.87 9854735.295 8779903.966 8461403.084 11857392.85 8844224.055 9684072.887 9184751.942 9185454.32 10772232.17 11279916.97 11781050.38 9296304.695 8850111.454 11453580.84 5971849.157 5367285.848 11190071.85 10873603.28 10300651.28 8624264.679 13693746.93 9287941.553 10504711.16 11977689.43 12157155.04 13101270.51 8894470.798 8611660.961 15374425.65 9628126.07 12073069.35 11724239.46 12083370.07 10063176.87 5127693.989 4285863.141 16778756.7 2775944.579 13045110.77 5721283.088 6436022.049 11652963.41 6304144.247 6170685.984 10746134.71 11723157.41 10182778.64 11206488.52 9942351.072 10949560.5 5969039.066 7092070.172 8965217.422 11109812.17 9406661.86 9101073.438 11272327.97 12453502.74 8301687.313 10755942.23 8925437.647 6101973.496 6063641.914 10101730.99 9207397.641 7541737.267 15088885.65 9064005.345 9590778.08 15522535.7 9044616.286 8186283.75 12362064.87 11663752.79 11675298.75 14863767.77 10637804.15 12865875.77 12666064.88 5746563.692 5982233.645 0 3031310.521 7020820.558 10897782.48 C02059 Phylloquinone;Vitamin K1;Phytonadione;2-Methyl-3-phytyl-14-naphthoquinone M+H-2H2O Unique InChIKey=MBWXNTAXLNYFJB-LKUDQCMESA-N 415.3411 26.7 4 415.3779_26.3 8710190.197 0 3770676.014 6801896.513 4705815.534 4604829.06 11110219.12 14305395.39 12020584.94 12870515.62 9506913.968 12226524.36 8282937.824 9234066.718 15997897.75 11720827.26 14186099.02 12885084.11 9195436.709 15736721.52 11331723.18 10663832.45 14766650.54 12380825.36 3988880.547 4597278.002 10923450.82 9127432.902 12592717.5 8469322.966 11392269.09 12333175 14856551.52 12440032.3 11316768.35 2668846.893 10995886.32 4189420.55 15021238.68 12177444.23 11743407.74 6402321.83 9955354.19 6094937.862 4100380.791 3768144.392 20313585.56 5688959.207 3510469.414 2582757.161 0 0 2133974.199 3463051.51 1046463.081 11900466.02 11979288.47 12134969.3 11344788.19 11436731.89 10866920.19 9538480.934 8893297.872 11788642.7 8621192.627 12858547.12 9853636.591 10582907.03 11245562.36 15337900.02 9762062.633 11964692.02 4951382.558 2930136.098 11783775.43 15573213.09 13575055.85 8278550.561 10796977.96 6186584.823 15667125.16 11946702.97 10127639.91 12513202.02 12160557.63 13203941.58 14020367.86 12785125.89 9971369.325 14049701.37 14961023.91 12053053.69 4732916.593 3007084.625 0 0 4382362.928 7555421.01 5022374.658 13703266.3 6245705.288 6360077.493 10616350.8 9235155.137 10976325.63 11581025.83 9826589.713 10298927.06 9169091.197 11200857.77 7461857.42 10302574.29 8337443.981 9011998.553 8399020.342 8692076.931 10856216.1 9227157.621 9619505.624 11216530.13 6728176.88 6680956.528 9846921.843 11085463.27 10293815.72 9397274.876 9439066.518 9468750.504 11032197.23 11502029.55 11087296.19 10767242.1 9668565.066 10290657.57 11440207.23 8860566.51 11077262.97 11819792.36 10177483.3 9143640.943 6340377.143 5718973.898 3577539.049 27987298.21 7063411.678 5089649.441 29365654.41 0 5791938.404 6140395.391 10819265.03 12828848.77 12362638.75 10139974.95 12834952.21 12173930.02 6126125.46 7201521.893 8783958.303 10041411.29 9502891.013 9439806.027 14177004.7 5798295.619 6935839.744 8661057.839 9477079.415 5897276.548 5502600.06 11712855.36 10089120.97 7828470.312 9880985.95 8796218.438 7369052.243 12619338.17 9744346.812 7519105.557 4482423.323 9779997.095 9137212.843 16066568.09 11649870.63 13367828.75 10289313.95 4834293.345 5755604.391 0 0 5239501.192 9045916.65 - - - - - 415.3779 26.3 4 415.7797_119.3 0 650800.4087 531917.5054 597414.3725 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1491484.502 1193427.801 1645237.853 662555.5572 1007211.104 1029238.377 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1485726.193 1387542.701 952032.497 780061.428 1294038.949 1318856.551 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1668566.946 1269144.488 1242153.32 1521926.723 1273638.5 1597078.936 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1912724.021 1550842.178 1983143.303 1490240.013 - - - - - 415.7797 119.3 4 415.89_59.8 0 1694254.738 447637.1504 462772.2624 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 531680.2434 487538.8876 1018022.675 2454062.179 1188790.716 1119199.36 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1289514.165 1148156.184 1168652.392 1429498.55 889583.336 894490.9927 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 542973.9596 913202.6109 1062314.115 979939.3434 1277495.798 629200.9084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188909.5859 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 644220.4159 780155.6195 1629587.379 0 - - - - - 415.89 59.8 4 415.9202_69.4 1812343.05 1572015.861 1430226.513 1274391.688 1308486.734 1251193.686 266507.0865 614395.0592 101486.7359 111765.8415 219370.8282 438794.6567 2717758.433 297208.4626 470841.8141 0 177760.5996 30680.46873 120426.0734 430852.2757 191014.9568 186110.1968 1040250.249 1015367.069 1213014.671 1222106.945 720729.047 502783.0046 508172.1854 307040.3873 316103.4453 1366514.133 393246.9956 607519.3122 457968.0299 0 862723.3655 838491.4285 498470.4488 653223.1989 658545.1663 884038.484 347617.5886 177202.3047 1434675.009 1183877.368 1303114.508 1140776.032 1097379.199 1224820.514 994234.9627 994768.9007 761914.2314 843905.1656 496669.057 292117.8314 0 0 366950.4966 1292373.367 697692.6974 502438.3305 701748.0724 956462.0408 593934.2125 539888.2411 0 674399.0015 730187.2471 449440.372 417292.48 466491.3915 802086.3273 690170.2723 459176.1097 367282.4935 648570.637 256098.0612 217314.4879 551239.5078 670485.5054 338066.2948 579343.848 740214.5462 789077.9138 3415274.947 663969.9483 0 667224.1799 516082.8349 0 0 1141309.582 1170035.826 1058023.293 874490.0238 1684919.01 1050252.638 979043.3715 1215079.074 593344.6995 614563.3607 619347.7859 0 1457382.285 285400.2269 420314.1677 744974.5462 343158.6937 944624.1581 0 369633.9665 445379.9586 324532.8111 514298.2155 0 574593.6931 704187.3282 445495.7405 333333.651 601019.709 644947.1927 223281.1135 807780.1415 550383.3861 0 618665.5503 335972.8556 569872.1128 1285081.547 369398.1564 555714.4491 995524.5996 407865.207 977368.0725 368353.5715 0 489971.5604 487674.8891 2721385.761 909059.2983 854065.4428 1679883.961 823769.0842 1772158.456 1748306.068 1256264.095 1435275.832 604563.5474 534582.6144 323140.0168 0 0 211190.4927 215402.883 614823.8008 795237.9979 1099339.584 589797.0992 0 518140.2998 582881.7794 600152.186 2239107.155 518415.3165 548248.9956 0 532897.4435 504746.2513 0 0 297629.4862 860171.2914 0 496355.4675 197751.5325 0 250061.9695 800360.7884 358604.1133 382751.1908 0 348376.0675 235271.7236 324032.524 1088243.723 888190.7905 1301373.639 1048878.934 1475551.022 1820869.331 - - - - - 415.9202 69.4 4 415.9898_49 0 0 0 0 0 0 0 0 1980537.56 727617.0094 1038364.039 0 1612852.23 867352.7827 838838.2591 1768799.627 1781179.044 1478277.603 0 0 2319275.188 0 1563046.196 1514876.754 0 380374.2232 1625849.48 3104867.986 1396345.223 0 526852.4029 4885067.551 4728435.289 2856410.118 0 2948489.94 1982758.153 3222774.728 0 1364075.011 317195.9395 3431051.977 817336.1671 1223112.426 1571171.611 1279212.511 0 0 0 0 0 0 794714.5624 1032762.557 923725.9855 1646210.16 1203712.31 1601764.15 0 3536302.646 0 0 0 0 721645.7949 0 0 1120032.058 1353565.001 1642178.662 0 1118595.496 0 0 0 976510.5265 0 0 0 768807.8367 1016628.602 132263.0991 906098.404 5793387.534 0 6308750.776 0 0 0 1234547.307 0 3342276.494 1725789.906 560562.3719 0 0 0 0 0 0 913805.4994 867068.5219 1471771.021 772895.1979 4156203.201 0 693641.5876 1480410.382 751626.4734 1084878.396 8504591.624 1127451.832 1842208.586 974124.535 888808.6221 919271.4207 958166.4217 1062597.789 791393.6731 0 0 0 1068216.889 988241.8921 4317954.414 4146867.548 0 659123.7984 3833732.782 3746033.475 819917.6998 1035880.426 2645445.461 0 3209174.739 1395919.791 768113.2566 2894178.027 597499.8975 0 1078912.452 856180.4785 0 0 0 0 0 0 407760.2056 456801.4164 1059573.268 0 0 0 1359641.644 847160.6851 0 0 1128972.834 3415671.455 972722.6202 2290386.712 0 0 0 1114432.527 1122737.336 0 0 3276061.489 2133947.026 0 0 1327313.319 1609155.662 3848719.165 1184623.673 0 1303893.225 2798746.553 956657.7883 5261687.052 876334.0663 790208.0489 1304664.239 514132.9959 956118.2535 0 0 0 0 C12347;C18490 Deoxyribose triphosphate;Tetraconazole M+ACN+H;M+2Na-H Multiple NA;NA 415.9898 49 4;4 416.2146_26.4 44027997.39 43461085.1 21368385.07 22186303.57 30327406.19 28807208.14 60445917.04 82069049.37 92629832.63 93060848.39 100286438.3 67876382.25 101837315.2 79496752.82 63774722.19 101472141.6 66850432.04 72240405.37 100517181.6 69705805.15 95285071.85 59886156.4 85888969.5 68771739 27690846.33 28473672.56 77312428.76 143981491.2 69721928.24 37709438.54 106665217.3 103726875.6 94150636.28 100320650.1 95960025.03 42316561.84 75185884.69 117368191.6 102971534.7 72491798.52 49516843.99 69580624.19 39703483.04 54921752.15 28319843.95 28323980.38 20307028.34 19616791.25 40876964.11 83602051.93 15174968.86 16068985.56 26849041.29 27688086.69 103487611.6 105317900.7 65819595.22 50494702.89 44325142.67 70449947.71 67984790.34 45949593.24 50817467.19 71369129.1 59481673.48 81418398.43 70566413.75 148236139.1 75128129.78 69523756.2 90731153.17 62792926.12 26181996.44 26343754.2 60390300.14 95651245.22 52935088.71 133180038.9 80216706.84 63096662.01 102894456.3 97497111.25 56657149.14 64130967.22 48635479.37 96557034.93 59913146.31 97675995.43 73408125.2 76279192.45 58887804.49 72990489.32 26004548.89 24247761.32 16578494.54 15165026.9 92450799.66 96261782.83 35775272.02 32911571.28 16616501.71 16389516.28 78175864.24 80617196.74 110831674.1 109392770.4 64621229.01 54916828.9 35059717.8 89178053.47 59222847.98 52519087.51 58875118.32 48398932.02 80293347.36 91255306.3 55849316.58 53110576.23 79337575.04 71041420.91 17807178.57 16896707.55 99302943.44 91661800.11 81373751.77 57385416.8 120029486.2 68075121.89 90956363.14 71637476.49 63657382.23 135275521.4 58286930.39 46280657.41 64686162.05 68099253.3 89854500.07 68507091.33 93830894.95 61178075.72 14820341.99 13443038.16 29377931.16 30309634.02 104589277.5 93381163.46 43522704.92 47398003.96 31857850.15 32845556.8 86503324.04 60040195.51 70340865.72 69104698.18 41752804.97 76574151.52 27602103.05 22027455.26 109279619.1 65628551.91 104986173.8 62637639.91 51326255.67 89473852.36 38375289.29 124032619.5 55858875.57 30602458.46 28423999.81 49601882.26 97719148.29 79555831.54 53718072.84 42603947.37 74417348.99 80922218.86 59319309.89 43890299.72 72782677.89 99416771.46 70264195.91 56732848.52 73776739.58 106038484.1 140025348.7 27326419.56 27513026.39 43750948.87 48018812.1 94290442.04 111323070.4 C10658;C12512;C15382;C15440 Magnoshinin;Eplerenone;Estra-135(10)-triene-36alpha17beta-triol triacetate;Estra-135(10)-triene-36beta17beta-triol triacetate M_[+2];M_[+2];M_[+2];M_[+2] Multiple NA;InChIKey=JUKPWJGBANNWMW-VWBFHTRKSA-N;NA;NA 416.2146 26.4 2;2;2;2 416.284_31.1 0 0 0 0 1849263.583 0 0 11305741.04 0 0 20147587.44 16810362.64 16050978.23 10383048.48 0 0 7171117.115 0 15036918.2 10378222.82 0 13709742.39 255179.4251 30853271.07 0 1165013.837 19581724.56 0 0 0 16405135.48 21844486.36 1030737 14057620.24 0 0 18043764.98 11753735.3 10727751.84 20744898.57 13337466.71 16448840.03 8479362.936 11928825.78 0 2800994.483 0 0 0 0 0 0 0 0 12636141.22 5148402.643 0 19560060.8 10170455.82 0 12019699.16 11736146.93 20356944.62 9713880.387 11161740.57 17227589.66 15307314.57 9069377.297 18744150.19 14497614.38 24962102.39 20425151.05 0 0 16659293.08 20006650.45 21433710.71 10317625.25 15395834.52 13434064.71 8529861.22 15214882.32 22546242.75 16092185.62 14735750.57 6190694.01 12834931.85 9996753.447 11635206.15 11843570.49 9721203.56 17100321.2 0 0 0 0 0 3142831.827 0 0 0 0 10706705.06 12533497.51 0 8725870.247 13624775.48 20737893.36 21425165.68 13104722.99 11052970.18 9114983.983 12069853.35 14980648.69 16824789.75 12839523.03 12737260.9 18056439.13 11959879.84 12117984.99 0 0 11574066.81 11515289.11 10329762.5 7327753.618 10459826.98 11781912.08 44515204.92 9757058.387 9793007.319 0 17229963.5 19068296.94 10085115.52 10933429.35 8228193.284 12212312.79 11590182.68 15000912.76 0 0 3081836.125 2767776.567 2568898.584 0 0 0 0 0 14887505.29 9901851.479 5412305.571 8686427.262 12276572.19 5281635.634 0 0 21253072.74 10286191.28 17401103.84 16189558.21 0 0 0 16376876.08 20752829.93 0 0 17952286.78 8340553.389 14473008.9 12795486.33 20621600.26 22356111.18 22393523.89 18726165.52 23844795.17 20250037.91 7943111.234 11068784.23 13400751.21 17438220.88 0 7067931.439 0 0 0 0 0 0 C08187 Cabergoline M+H-2H2O Unique InChIKey=KORNTPPJEAJQIU-KJXAQDMKSA-N 416.284 31.1 4 416.3449_26.8 2144307.311 0 0 0 1334129.949 1469636.328 2595882.609 2363217.483 0 2141719.648 2292943.722 0 1750697.161 2530922.797 2072092.692 2118774.805 2428015.121 1855358.862 2192791.657 2416463.279 1905388.63 0 2336407.03 2356772.209 1414087.117 1407695.715 1876242.661 0 2285290.035 0 0 2757548.86 1969235.334 1737719.527 2003293.929 2238666.459 1237385.41 2002937.037 2538168.274 2337201.457 2530552.243 1612618.003 1693792.359 2090528.898 1317564.733 1285860.315 0 0 1539981.623 2919040.863 0 0 1234204.23 675047.4421 2525870.662 2861024.07 2360155.547 1021318.267 1584859.836 0 3459428.95 2023163.076 11995598.35 2306725.52 0 2327968.096 3873496.939 3687907.505 2689256.767 0 1360006.116 0 774588.9277 1025877.945 3586342.048 3196206.038 1479601.234 3920501.136 1889062.435 9483341.223 3072875.671 3264046.485 2170844.703 0 0 3655053.444 0 2114838.042 2927887.569 2254510.936 0 0 1282389.421 258024.4663 0 0 2614198.744 8429237.843 0 0 886250.0475 924657.3578 2801969.625 2877711.116 2105769.284 2255512.145 1967550.79 2384989.815 2190534.555 2488918.163 1390978.842 1745238.366 1827595.798 1386595.024 4203526.144 1929320.282 2768595.553 2384549.259 1934670.532 2593610.963 971094.6618 1123242.463 1963831.973 1640451.912 1802291.029 1581310.052 2671590.737 1808571.481 0 2777493.977 2622298.155 0 1209337.009 1372438.375 2379479.791 2539742.545 2264644.977 0 2073924.657 2024473.75 825356.6535 536836.634 0 0 2000155.883 2783218.902 0 0 998254.132 982170.4158 2143136.474 2158698.178 1892478.399 2495406.084 1769752.845 2992597.35 0 0 1624151.776 2462118.51 0 0 2217410.719 3893633.151 0 2489768.021 2501836.094 1546674.977 1001914.327 2774352.678 2318522.325 0 1491679.484 1451639.577 2237289.95 2159688.169 4323772.597 0 3375823.803 1698482.874 0 2338834.295 2202272.593 3259323.871 2372937.074 905878.1296 1305131.211 0 0 0 1862528.227 - - - - - 416.3449 26.8 4 416.3681_20.5 2041879.625 0 0 0 0 0 0 0 0 1711143.109 0 1298012.429 0 0 0 1805701.007 0 0 0 0 2250502.552 0 0 0 0 0 0 0 1592941.809 0 0 0 1520992.235 0 0 0 929274.2863 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1368318.675 0 0 0 2847582.785 632810.2997 0 1013672.464 0 0 0 0 0 0 0 0 0 0 0 0 965635.4153 0 2601564.232 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2175765.103 0 0 0 0 0 0 0 0 0 0 0 0 0 2289690.151 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325908.7004 0 321049.5955 0 0 0 0 0 0 0 0 0 0 0 0 893472.2544 0 0 0 0 1992107.565 0 0 0 0 0 0 0 0 0 - - - - - 416.3681 20.5 4 416.3735_243.6 872221.4507 334073.3115 263901.8139 365163.7758 451828.9265 322379.5553 425629.4528 551691.9266 126796.9792 379853.7715 250155.9083 315575.2962 435227.0063 399260.6342 715385.6983 1077186.39 564594.3931 343172.2384 412917.2379 361048.4266 558267.1071 407627.2267 460461.6323 413812.9439 590578.8257 495275.2944 570303.4358 441024.6042 392455.1805 332762.7555 630772.0995 530336.2538 494096.7497 269392.2315 420137.8405 394470.2949 355353.1226 529292.4084 273185.6164 630662.787 481795.801 377924.0762 632764.5151 644267.4224 304404.508 590229.0852 450612.1522 248523.9853 143687.2636 343537.9217 509497.3217 468779.4384 456245.3927 500610.4403 435210.364 800922.9773 596615.1437 448235.3675 511885.1313 567730.9091 444146.8852 365313.8073 482691.498 973544.9884 337615.1474 181610.2243 220566.9153 162696.7863 311649.4601 301016.0062 340553.4147 312530.7363 503604.8073 577129.8283 245861.7855 253656.5917 546548.321 476568.4646 538329.5366 717137.8208 648510.1386 826545.2662 540493.9672 349705.835 531070.2281 525152.5538 351667.2865 328628.3064 540043.1292 449497.782 544680.7091 222662.6662 314708.7668 547082.4586 350813.2102 543125.2158 375716.4021 112207.5738 476464.7394 275268.3765 166264.7108 648809.687 450040.2094 551473.8012 432076.1206 322260.7833 526119.1429 296260.2997 690588.9894 574917.324 516794.0242 514499.1657 643047.3385 255324.2122 634301.7065 661153.86 340070.4072 367177.834 392571.8402 346893.1969 484651.0463 205022.3574 302899.0324 486957.6116 306862.1103 261100.5438 621973.7929 626990.8083 510206.9966 708509.828 433020.4694 704336.3528 220543.6266 459977.6589 486236.6677 687145.8887 577591.0276 386656.0026 352558.9642 460338.9438 617725.8495 536121.6303 657215.4965 626002.8842 497536.659 382918.0717 804764.3161 414814.1269 354664.4817 501629.2707 390346.5937 286771.4277 372009.4055 615251.5536 665980.7342 586011.9422 479342.144 541445.4928 470641.198 856529.0727 445168.914 434268.0516 387655.4225 591628.7914 589191.6368 564410.3872 503007.0473 555213.504 494427.0615 400359.3735 462038.9711 317529.2856 783355.5171 444029.9364 628991.0806 415138.7687 116616.0168 474059.6916 255293.856 665134.4024 444545.7735 401602.9232 470484.3398 367855.0051 451509.1837 422729.6115 364559.813 268912.2276 453091.4222 601263.4727 359273.8488 - - - - - 416.3735 243.6 4 416.3814_26.4 2533113.168 2603261.641 0 0 796606.2198 1002362.41 2900407.914 3140130.086 2969197.508 2405436.833 2057624.137 2883444.877 1997451.949 1511142.174 5117632.682 3243984.339 3182132.809 2967799.12 1326187.005 3447116.956 2778077.3 1395491.017 4327132.014 2482175.369 1238724.7 365127.7 1555139.115 971806.595 1203917.849 2263800.563 1501179.457 2080856.374 4019887.736 1963046.177 1558419.58 227672.227 2211080.058 453741.7588 4358950.529 2879237.74 3042160.716 1020142.371 1884852.583 1529909.067 938257.6549 888060.9537 0 0 1388167.24 1601166.473 0 0 1591741.612 1628227.288 9334083.204 2291559.752 2252912.602 2572140.963 1775859.282 2093605.727 1883934.218 2312405.338 2147127.575 1958027.656 1961513.999 1724656.581 1909155.797 1609998.86 1505284.336 1900154.46 1963841.916 2488975.392 1898020.135 1802100.198 2749232.067 2220507.831 2690399.26 2229206.77 2460077.428 1504192.113 2441962.191 2564440.269 2346040.792 1656141.206 2416353.218 2103608.025 1982618.126 1685945.527 1980534.132 2441056.878 2738995.871 1472323.846 1581073.748 1637688.695 0 0 3428869.77 2234540.305 0 0 222491.0954 383646.8108 1961814.223 1751273.471 3365425.293 3438940.245 2031564.15 2828223.21 3287376.796 4756470.927 1083527.104 1657135.737 2712252.94 1762567.333 2780105.203 1166260.063 2738716.602 3561819.322 2411281.295 2827521.965 694671.3505 0 3146385.962 2741788.867 2259669.965 1881352.886 3139013.496 1883590.566 2534004.608 2800585.555 2878527.38 2602360.53 3084791.568 2650587.027 3217081.388 2406345.307 2103158.406 3190045.579 2175364.206 2841531.711 346649.6268 0 0 0 1704434.918 0 0 0 1092307.348 573830.2803 1896316.164 1367512.621 2306739.202 1504702.229 2456415.78 2538125.45 1941257.845 3235433.693 924919.6491 1811222.08 2958542.381 2444756.923 3091710.684 2395120.035 1858332.994 1699455.165 3172540.837 878887.1836 901286.8298 2740019.378 3442201.2 2170878.892 2641711.477 2200908.379 1742354.066 4036974.621 3157663.598 1743412.209 1983159.258 1402260.447 1618764.83 2501893.601 2862315.299 2286953.945 1561229.774 407733.8403 668866.3411 0 0 5972642.081 1814701.592 - - - - - 416.3814 26.4 4 416.6151_51.2 5936179.199 14840150.91 9825248.341 9558920.191 1204738.851 1090082.754 4526977.213 1628185.888 1097276.034 1611964.341 2154642.143 1476176.835 3846827.199 1341953.268 1297452.508 1926583.991 1871449.764 3428776.402 1567991.218 2912909.041 1105838.401 1656679.831 938924.4859 1856017.867 2331841.982 1300515.638 817419.3375 1554802.986 1650733.366 0 1594255.651 3541045.481 2184428.376 1788819.951 1655111.072 0 302822.5839 1762645.868 1200689.714 1410179.355 1561845.986 1521893.089 2101785.01 1563502.082 1155311.665 2650933.301 8009089.201 8995006.779 12315981.46 11545006.18 8174390.162 7396025.18 1207769.139 1635186.981 1447183.66 536972.8636 1455963.727 788341.7344 3571233.731 796810.8896 907521.0835 992077.4102 1020225.799 697684.2939 6099024.637 4693756.049 4757456.788 2771784.45 3318425.722 1865896.394 2860485.062 2880444.968 114340.5105 1442977.406 464305.9361 3082993.429 6127424.097 452818.8059 1679331.787 1590812.611 3212249.731 593584.5984 3101010.135 4481529.709 3244517.276 1170522.532 2464877.556 2105583.069 896456.4527 1750876.024 3736482.559 2486384.142 5181888.597 4600692.448 6327923.946 7131882.941 9555313.922 6740648.576 5291638.212 5415780.726 1157541.835 650955.7933 1347461.109 3331963.428 2336587.619 881992.0774 1916660.474 3275646.538 1321804.787 340095.6803 10660801.96 2404734.769 6063881.33 4408087.373 2688890.638 859219.9635 1469589.407 8241005.297 1426784.076 3551428.543 800676.1208 638077.921 2683274.089 5788349.99 10021213.35 1146194.33 1295343.56 2769673.58 4262929.272 2999737.484 3038349.874 2922985.003 2409642.558 3272836.781 4879406.137 1759286.594 871083.1579 1832403.341 1578579.959 3974615.269 1030104.154 877975.1951 4683120.193 4713214.969 5601831.862 6035916.599 3666936.582 3143198.238 878776.4977 410230.0272 858821.5389 1085677.22 471190.8168 9604154.162 1488186.781 1105655.525 15498156.82 0 3274399.405 1719745.058 4854152.893 2554401.843 0 455245.9863 1729930.179 1135758.778 4520251.018 548960.8702 973992.7136 4702059.668 8659074.503 1289031.433 345058.8658 1503908.352 1856762.16 7582886.565 4920223.67 962044.5303 446112.2253 1209063.305 858202.7244 1111956.121 3236050.004 5103424.981 2891165.816 1774920.163 2356726.454 5323086.04 5390574.632 7319259.592 5909999.688 - - - - - 416.6151 51.2 4 416.7111_57.2 0 3116526.479 1182006.484 1335602.309 0 861709.6136 0 0 0 0 0 0 0 0 0 0 0 0 1642303.01 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2237929.958 2035167.519 4029504.938 3639669.94 1814612.455 1233957.767 0 701892.5876 0 0 0 2310085.541 0 0 0 0 0 0 3745114.504 0 0 0 0 0 0 0 2715777.704 276256.1796 0 0 0 0 0 0 0 0 0 0 0 0 0 551230.0788 0 0 0 0 0 0 1961719.488 2201735.626 3364347.927 3511663.443 2691506.467 2840307.375 264912.4789 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2588890.45 2654264.148 3724229.419 3009151.214 2047060.721 2266515.343 0 4471470.874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 935554.3503 0 0 0 0 0 1111956.212 4945434.916 0 0 0 0 349916.3226 0 0 0 0 0 0 0 0 2431126.884 2628335.066 2982832.042 0 C13383 Iodoform M+Na Unique NA 416.7111 57.2 4 416.7882_120.7 0 1364140.303 1677942.574 1608759.296 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3017312.968 3146808.02 3613833.304 843443.3952 2218766.696 2490759.156 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3113167.802 3028373.444 1577459.491 1203852.618 2932903.178 2905653.726 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3534211.182 2588316.683 2294011.546 2439064.179 2569388.061 3187371.057 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3393724.488 2799063.345 2901936.852 2398208.393 C18959 Chlorbicyclen M+Na Unique NA 416.7882 120.7 4 416.8003_66.4 4531639.95 12239371.92 4258509.72 2181995.687 2056491.936 2049441.315 1003269.743 1232664.38 1592008.841 1265936.812 1332055.374 2454557.632 838477.1807 888976.9507 1001736.614 1102509.903 1196756.241 1109885.562 1264213.193 962631.9201 992485.0858 2037876.285 871094.5808 1017700.272 960566.9764 1519640.921 890451.6576 1085806.59 2955500.509 3760962.742 887978.1156 1066844.657 920452.471 1191135.006 1246994.707 3905090.288 2082863.342 2882091.619 1274775.493 1029518.463 2016650.42 1306246.057 1330769.742 1671242.912 3903103.24 2421450.552 2373267.824 6935048.874 4562927.812 13866990.79 4166491.751 7161136.657 1080787.785 1050431.059 1122637.157 1286466.551 1348744.723 1405039.821 1259071.919 1054740.05 1251398.538 1167606.957 1317726.717 3205348.768 1171533.18 1232231.308 1127507.981 1241906.859 1390745.82 1736364.647 1220957.687 2037887.671 1959780.221 1009599.597 1224893.224 1334442.61 1158660.587 1133405.729 963994.6555 1257239.801 5710993.481 1304722.829 985184.785 1367540 1199219.545 1153811.395 1032039.581 1337631.54 1257444.705 1088524.56 1268144.475 1166860.65 973133.0096 923906.496 6019899.055 5139408.597 8148202.389 9144913.078 8164708.308 6517408.466 642353.7821 2631589.431 866078.9994 752295.7711 711815.7917 943457.5869 2017874.7 703881.7436 1873008.662 3267245.303 1245767.266 811332.059 617870.3039 730375.5941 754862.1295 966931.7298 1577216.206 714267.2841 965773.4619 2062343.978 554675.6944 3304829.613 736692.7839 1064607.522 1013590.012 895895.227 2353927.013 1460915.972 701459.0769 871319.1573 4836440.675 788298.1628 1613125.132 541337.7063 625785.1348 954587.7906 813525.4306 809482.4117 3459885.09 884109.8944 2245706.266 1679441.213 5138723.275 7062485.34 8816099.941 3179564.694 4138584.719 5109208.915 0 1500282.133 0 0 3362986.764 2700603.18 0 2250595.767 0 3269140.961 5541147.182 3815641.532 2949644.853 967836.8864 5006165.641 5967384.724 6535438.877 3757018.893 5115041.118 0 1146894.721 3935319.43 4441262.018 0 0 0 1969283.811 4277078.055 0 0 0 0 0 0 0 0 2838697.016 0 0 4082083.671 3903444.594 3978022.027 4308435.671 - - - - - 416.8003 66.4 4 416.8919_60.4 4457123.447 18896056.42 0 0 4618825.476 0 3636269.647 3246036.582 0 0 0 0 0 3130060.422 0 0 0 4449876.989 0 2258310.323 0 0 0 0 4811299.539 140017.5589 2518733.627 0 0 0 3549378.068 0 0 0 0 3649302.351 0 0 4034193.223 1788258.599 3196073.886 0 0 0 0 0 12247671.3 10544651.76 17160376.55 13863026.32 19353727.43 17709604.87 3674786.499 2299926.439 1103869.212 1616746.521 2108535.607 2124131.177 1873661.466 314264.4571 1753986.265 1638688.034 787748.0189 1644461.202 1464952.357 2223731.995 1401671.607 1322732.241 1006480.107 1306255.304 1857999.021 2000036.125 1113681.148 2010035.158 1251184.562 1658926.03 2093686.888 650352.3192 1554429.072 1468083.213 506268.6467 1527852.535 0 611869.5471 1112128.228 1266320.178 614887.3283 1881316.058 1304794.782 1501589.441 1488040.438 1319956.433 960116.8493 1394954.026 19188194.1 16424304.73 9068659.53 9036390.798 10692145.26 14292613.74 3374830.988 2609355.214 773926.4952 764408.5243 1421828.745 1400032.946 1054362.556 1065623.376 0 0 2336793.254 1143340.341 0 0 1262869.454 1133579.16 1249327.624 1049747.531 1131612.213 498409.6062 888200.7397 1908731.018 865357.1048 1202927.493 2530791.615 0 1167564.625 1529394.995 0 1596794.049 629125.4409 1059845.129 992068.5516 845561.0667 2464806.203 982824.0784 1203613.311 2039314.341 0 2169636.606 683348.2897 1074188.161 20305919.3 6922697.052 19177768.33 13651071.5 5900677.976 5940666.156 3163896.784 189786.9431 1432291.132 1100462.286 2706589.364 2257027.229 966589.011 834076.1011 1884017.664 1823188.765 2145408.285 522881.0986 0 0 0 1923382.656 0 1659899.227 973418.2478 2582968.918 2150830.812 0 1271821.718 1198009.795 2813019.279 0 1504647.437 0 1942513.945 1798219.029 1306089.582 0 2190966.112 0 1218161.655 0 1497185.152 1097562.882 1099754.691 8133408.285 5345184.87 22465370.93 1500140.563 - - - - - 416.8919 60.4 4 416.9049_62.6 0 0 0 0 0 0 0 0 2350004.781 1392517.503 1587308.236 992360.9123 0 623406.2066 0 0 1957290.179 0 1400298.644 1571595.661 1174912.083 0 5379247.054 0 0 0 2659875.54 1357558.862 994394.0189 1678861.228 0 2117425.752 978565.0129 0 0 0 0 1307678.942 0 2090397.457 0 0 1050034.83 0 0 0 0 0 0 0 0 0 0 0 3466126.509 0 0 5116382.937 0 0 0 3242670.143 0 0 0 0 2563560.043 5251833.824 1730636.867 1815157.644 0 4589578.524 0 0 1271939.296 781314.5734 0 1138448.676 0 1555423.962 1329443.27 1534571.537 0 962397.8157 0 2848016.319 1741742.974 2550126.411 2628416.177 1487990.815 0 1662576.512 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1498926.427 0 0 1754655.755 0 1919300.508 0 1550181.163 0 0 0 1688448.702 1380210.688 1525781.854 0 0 1102719.947 0 0 1564417.901 0 0 1673442.428 1503243.399 0 0 1536338.44 1737590.859 1521129.176 1735608.603 1659496.143 0 1459631.151 0 1856876.733 1760158.686 0 0 0 0 0 0 0 0 1387652.592 0 2823110.303 2052574.981 1127369.723 0 0 0 0 1156670.487 1574778.085 0 0 0 0 0 0 0 0 0 0 0 0 2341281.732 1220373.208 1971120.551 1913030.075 0 1680897.904 1592150.67 0 1259109.98 0 1887625.485 1591250.775 1155151.616 0 0 0 0 2726485.215 C06651 6-Oxo-2-hydroxy-7-(4-chlorophenyl)-3888-tetrachloroocta-2E4E-dienoate M+H Unique NA 416.9049 62.6 3 416.9362_65 0 0 10116432.61 2805903.848 8927564.685 8204295.177 0 1863829.317 2501625.578 2662156.587 4087690.312 2734557.287 3356439.932 3225341.745 2006180.255 4623031.778 2381096.36 0 3557064.002 501975.8791 2947588.906 6797200.362 0 2763372.652 10333767.65 12137192.07 0 2554596.03 2868677.317 2456687.648 1759133.011 0 4847309.105 3318696.379 4647355.023 2342522.878 2526565.399 1553078.896 0 764086.7072 2590395.942 6261995.946 7485703.848 4887510.162 13690025.92 12729285.33 13026732.83 8846584.438 0 0 13455199.23 13647420.6 2487916.909 0 0 0 0 0 0 0 0 0 4612665.65 0 0 0 0 0 0 0 0 0 0 0 0 3185311.352 0 0 0 0 0 0 3580543.37 867868.3982 2437490.327 0 1608160.086 0 0 1990999.629 0 1713411.484 5896595.033 5290242.215 0 0 0 0 0 11413349.98 4160544.727 2716808.792 5722156.065 2865033.155 1062908.925 2843870.264 2657781.357 3195209.47 3230582.106 0 5755746.048 0 6814842.024 3020323.633 0 0 2187547.831 3686989.658 2856860.394 3346442.511 4094247.474 0 1056229.786 3131087.254 2625849.04 4314160.913 3008462.383 3002670.966 5627716.335 3191646.569 5821244.713 2018872.636 3244808.476 0 2781229.452 0 0 0 4790245.746 2745438.594 7388307.763 6580149.192 2924614.214 17400727.83 0 0 12945711.52 10503871.39 0 2351328.621 3891335.037 0 0 0 1474275.292 2551377.145 1782745.63 4333825.828 3098279.097 1604748.793 4774634.625 4578070.781 7927275.117 4346040.227 3840243.061 4099926.819 3405494.411 0 0 4841692.603 5529574.398 4197960.36 2635839.636 2926633.292 4777380.459 6494736.872 4444797.221 1988431.004 5999468.438 2876458.577 1735934.203 3112577.273 3618208.618 4131933.337 2087292.598 5741942.621 5495029.846 10796154.98 11239777.83 0 0 C06229 Fe(III)dicitrate;Iron(III)dicitrate M+H-H2O Unique NA 416.9362 65 4 416.9366_15.1 0 0 0 5218.3322 10455.68187 26416.61646 0 0 1157717.077 26416.61646 30850.18451 43694.78514 15812.43389 35553.91996 42854.26434 43443.65939 20637.92389 0 462654.5327 5399.339879 43429.54617 40631.76782 0 0 52954.17922 61053.82484 0 34959.14844 46958.74788 35736.38376 0 3879.480225 44018.7172 26812.68277 41538.82239 1016189.233 58087.35987 18373.42373 0 43977.83366 0 42885.85107 46466.80126 82931.33593 40396.0994 61262.3869 76022.57747 62299.59675 0 0 0 0 57510.39613 0 0 0 0 0 0 0 0 0 71805.12586 0 0 0 0 0 0 0 0 0 0 0 0 58525.60247 0 0 0 0 0 0 54523.43768 45680.35654 53283.76004 0 59274.47089 0 0 63330.0925 0 0 68099.33887 75503.58027 0 0 0 0 0 0 0 0 113290.3343 0 0 0 0 0 49908.03298 0 156421.3299 0 243034.5861 88288.13625 0 0 0 86458.57481 79210.85327 53746.17893 0 0 0 0 0 66162.51327 0 0 97499.68653 46654.42445 36162.58803 0 44106.05829 0 53258.61234 0 0 0 76974.42123 0 130008.6471 333319.1712 299952.3918 215058.842 0 0 9806.229962 73111.2277 0 0 102061.5444 0 0 0 146401.4384 133295.2151 0 38905.35857 0 54459.9084 11915.18451 250341.5192 357449.7453 186034.566 0 315008.7184 321735.5562 293547.4798 0 119845.5797 0 0 0 113847.9877 86999.21861 118216.7288 28532.2919 124061.4687 301060.1253 0 103103.2279 103478.2878 0 16339.14089 285139.2692 315671.3018 235242.1588 262505.0425 0 0 0 C06229 Fe(III)dicitrate;Iron(III)dicitrate M+H-H2O Unique NA 416.9366 15.1 4 416.956_70.3 0 0 2907523.233 5070396.94 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 405171.2993 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3184565.023 0 0 0 0 0 650589.0055 0 0 0 0 0 0 0 0 0 0 1254554.552 0 0 0 0 0 291499.4547 561561.4028 0 2492431.334 2100346.294 805076.7392 0 0 330698.5224 361068.8443 594452.6902 0 0 0 1744158.962 548120.0549 0 0 0 0 579251.7648 0 557620.9687 0 0 0 0 0 8791074.735 5778995.409 0 1108226.194 520466.695 0 687910.6731 0 383926.5132 0 0 509066.5728 0 0 0 0 0 0 385418.1531 321723.1707 0 642993.6385 0 1512234.908 1335378.178 356327.7691 442445.8794 0 0 300196.2504 0 0 0 0 627861.9833 0 467286.6124 0 747862.1637 293536.3642 469093.9065 0 526006.0783 0 0 1879998.04 0 0 0 0 0 671789.5213 582355.9234 587400.3878 680900.1959 0 516910.0487 627011.7829 588067.6515 0 0 0 0 0 0 0 0 0 0 0 633348.1018 645949.9763 0 0 0 0 0 0 0 0 947422.3875 0 641556.044 590739.1623 0 0 0 661660.9895 0 0 2157528.058 2529579.839 757970.3047 0 C18677;C19372;C19531 Chlorethoxyfos;CI Orange G;CI Orange G;Sunset Yellow FCF;CI Food Yellow 3;Food yellow No5 M+2ACN+H;M+H-2H2O;M+H-2H2O Multiple NA;NA;NA 416.956 70.3 4;4;4 417.0498_78.2 12437215.29 2381974.673 3093872.513 3102670.326 27495638.55 27818090.32 15814146.12 20427645.86 18965345.6 29645265.55 28329731.09 22046531.65 30566456.64 26285797.18 20217531.95 29662662.68 19566949.43 16779328.12 25040347.64 19455783.82 23488884.13 41311794.91 13215478.52 21822953.65 28851317.07 29169372.23 19964331.54 20064792.02 30710499.68 25541547.43 24433332.35 24718371.09 22866478.73 28663459.53 28523684.24 15338950.45 18115795.46 26195818.79 19603676.77 22112574.92 26362717.99 32796728.25 41843639.64 34476440.65 29311952.81 28300856.64 5151873.961 3112765.859 4246548.197 3097895.017 4934374.505 4857752.915 10935911.16 10724504.27 23482729.14 18110610.19 20867912.8 20324070.98 21350028.07 21517977.18 20736444.88 23707823.73 30996939.62 27797694.92 25159736.47 18687874.48 19014363.87 25376372.89 24306773.73 25791019.94 24649792.06 25506193.31 10395656.97 11614440.73 27114430.74 37913068.42 29593410.75 22603317.31 25936590.53 29660834.99 29844384.35 28983236.9 27647262.59 32611895.77 27240181.79 45873453.07 24892947.54 28467555.64 24796277.74 34970859.19 21760042.86 25552944.08 24017792.18 23212950.26 4615426.579 4909458.166 3003303.28 3030904.873 5435531.358 2854599.588 9720419.836 9243852.465 28699385.81 20475065.97 27652117.72 23877034.12 25696559.39 29670162.14 28329596.17 14158354.93 27361908.19 21350229.27 36078866.24 27132777.73 19805249.21 25811239.1 23281614.9 25366041.83 25807574.83 25425522.86 8575213.064 8689996.609 26753525.27 24543273.44 27767599.1 29448184.79 24632791.99 28768300.24 37852871.49 28906358.4 33962458.19 25475936.96 27328164.23 23189712.22 31641197.3 25763547.24 25573495.71 27345795.54 35833440.25 26903186.9 19821511.42 19623272.97 4898974.017 5111320.562 3461047.055 7529312.398 9672311.03 8876197.67 12161870.39 12435242.51 26710722.14 17419203.23 18123635.83 17645536.93 24271856.96 27077260.56 25548099.93 22743233.73 20909216.18 21534656.88 33353620.98 36116605.04 27302408.34 25246013.67 22535676.55 23351966.25 23104755.7 12252953.4 12077842.32 30819760.41 25777522.43 23225379.72 15560271.59 23114427.15 28102264.1 47398820.78 28459391.85 21060309.64 40516094.01 24328356.82 22009638.6 22498917.5 29562759.08 28253428.66 29973812.9 21793954.06 20425470.82 8740784.471 7638329.243 7863585.756 17032911.15 - - - - - 417.0498 78.2 4 417.0613_74.4 0 0 5108714.235 3937613.996 657959.8705 457040.6013 0 0 0 0 238798.3546 0 0 524612.7266 0 0 0 0 299900.8127 0 0 0 0 0 1014327.134 1450119.751 0 604434.1105 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1705812.32 2345724.189 3110076.376 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 661707.9786 0 0 0 0 0 0 0 0 0 0 969144.4846 0 0 0 0 0 4084803.84 0 0 3002939.13 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 464501.2697 0 0 0 0 0 0 0 0 0 0 0 0 435704.7046 0 0 0 0 0 0 0 2601815.896 4205165.142 0 0 527841.0616 0 0 0 0 0 0 0 0 0 0 0 2173400.112 0 0 0 0 0 0 0 1352842.635 0 0 824327.0364 0 0 0 0 0 840746.7958 0 0 0 0 0 790184.9163 63022.97578 1879175.882 2311128.738 0 0 C19041 Flubenzimine M+H Unique NA 417.0613 74.4 3 417.1373_60.9 603786.5152 0 0 0 3763041.091 3895742.728 0 0 0 0 0 0 0 941137.9155 0 0 674471.4841 688929.6861 0 0 0 1354337.079 1203006.8 1989407.591 3132765.06 3215419.615 0 676941.8247 0 0 0 713365.7382 758617.1895 0 0 0 0 1060171.655 618004.3286 0 0 1459746.117 830036.2317 837785.9189 3006231.734 2924779.25 0 0 0 0 3406977.373 3676095.172 793927.7629 914769.6445 0 0 0 0 0 0 0 0 0 0 0 0 0 1758167.66 0 0 0 447445.2469 927814.7075 994226.6331 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 505652.3776 0 1846463.262 1993698.52 2491949.089 3135738.929 0 0 459944.0267 94421.31964 1609171.991 1650542.934 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1554772.444 958646.835 0 0 0 970453.1825 0 2699193.116 0 0 974423.6311 0 0 0 1419965.496 908570.7699 0 1563999.414 1485789.75 2604867.14 2982060.388 2734189.336 478404.2551 0 0 0 0 0 860084.4506 948944.3737 2244133.204 0 0 0 865644.7313 1042447.498 969821.5683 665677.9168 0 0 1683329.438 1890069.78 1588647.057 0 0 976608.0854 793626.7236 904420.9939 1594050.811 1531354.278 1297339.052 3105323.324 0 478963.2886 1673483.825 3426348.51 1426026.545 360495.0819 0 2258372.182 1223064.068 1227279.689 804347.6323 0 5733512.972 1632455.998 1740588.227 0 0 0 0 C01739;C12404;C17354;C17395;C18683;C18758 Nocardicin E;Urdamycinone B;Nocardicin F;Clavamycin F;Landomycin H;Piperophos M+NH4;M+H-2H2O;M+NH4;M+2Na-H;M+H-2H2O;M+ACN+Na Multiple NA;NA;NA;NA;NA;NA 417.1373 60.9 4;4;4;4;4;4 417.1438_82.2 870431.1855 319096.1549 288136.9277 116761.9762 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334513.9232 404050.3216 430818.3848 424042.5989 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293063.5613 297793.6327 440519.0569 1328078.662 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261517.9895 347687.7215 319840.6701 302947.4092 361142.0309 360324.9876 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355342.157 368761.5261 337129.9274 1326044.264 C01739;C05189;C09599;C12242;C17354;C18758 Nocardicin E;Protopine;Parfumine;Chelidonine;Nocardicin F;Piperophos M+NH4;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+NH4;M+ACN+Na Multiple NA;InChIKey=GPTFURBXHJWNHR-UHFFFAOYSA-N;NA;NA;NA;NA 417.1438 82.2 4;4;4;4;4;4 417.2161_26.9 5096407.63 4259162.196 0 3679503.296 3386707.346 3508653.047 7837651.834 11015979.15 11379308.62 7834717.46 15284155.19 8462646.492 13670064.93 10649595.79 7768657.536 13879072.78 8296948.336 8785062.052 13570921.2 3409414.369 13646354.85 4725644.526 11321991.95 8469449.871 2994261.981 3113996.978 3624800.173 12493919.82 8706602.145 3490255.371 14337098.48 13753403.47 12725500.05 13271547.97 8411147.035 4119415.52 5794472.824 15104158.19 14340488.76 9154713.554 4299443.884 8580517.927 3905620.694 6125237.128 3323509.21 3128085.744 7108481.312 0 4186652.614 10784273.03 0 0 2638610.638 3149964.18 11190130.55 14982268.17 9389619.13 6119526.024 5313129.611 7514657.811 8356744.933 4511071.937 5004896.211 9620279.999 5340117.357 10083925.17 7841899.646 20993103.24 7868404.046 9119237.389 11509198.74 6874472.451 2486323.782 1996926.086 7119435.956 11670516.25 4971849.341 18660030.2 9864734.897 6686814.385 14218251.49 11804383.61 5230474.662 6146680.801 4374100.605 12759630.66 6609313.764 12057762.66 8945233.628 11119811.86 5120054.152 7722132.621 2393105.303 2388209.032 0 0 12429199.74 12372002.29 9117670.945 8605266.858 4774316.734 2978322.315 9957065.096 8915649.594 13485084.71 15070364.07 4839067.295 5845962.173 2085957.959 12632116.62 7719823.018 5814439.58 3817119.44 6329503.869 11305786.25 7992016.017 7028490.239 5309770.213 8708153.487 5444383.298 2884364.043 2766370.767 6897637.382 12307577.91 9195468.308 6793791.765 14953179.17 7508493.043 8794629.995 8964210.954 7232501.957 15686179 6026557.547 4866774.326 5345315.975 9451634.364 12389823.22 8048715.246 7863808.799 6730952.106 2489746.458 2725312.388 6088311.742 10775160.58 12622119.44 10847513.54 6806941.932 4121597.153 4709930.301 4185470.742 10837889.9 6492440.62 7505212.845 8414567.145 4197066.192 8733122.19 1229476.967 0 13818660 8366658.405 15287503.44 7461040.705 6708974.011 13905654.01 3769044.188 15798667.36 5809724.436 3120545.177 3213714.981 3000079.841 11827044.95 8890658.413 5027614.207 3585227.458 8697473.51 9761865.381 5642410.899 4981581.353 7894774.543 12719699.81 8044186.659 6218789.374 8161948.526 11259385.21 19445935.28 3692529.782 3243419.359 11415151.5 6235870.065 11552134.96 16444983.14 C07132;C08711;C11189;C12962;C15105;C18515 Thiethylperazine;Ethylthioperazine;Spiredine;Hoechst 33342;Hoe 33342;Cyphenothrin;9-Fluoro-16alpha-hydroxyandrost-4-ene-31117-trione;Chromafenozide M+NH4;M+ACN+Na;M+H-2H2O;M+ACN+H;M+2ACN+H;M+Na Multiple InChIKey=XCTYLCDETUVOIP-UHFFFAOYSA-N;NA;NA;NA;NA;NA 417.2161 26.9 4;4;4;4;4;4 417.288_31.3 0 0 670515.741 0 0 0 1415284.324 1297946.581 0 1067544.33 10282309.19 1830825.004 1662540.291 0 3274958.844 1328697.791 1119610.926 1137068.572 1520716.335 4989960.295 1208206.538 1601345.673 0 3832103.623 0 0 5560775.51 2630378.063 1096765.285 0 1597711.294 2671383.827 0 1452767.778 1424788.343 0 0 1248920.843 1207023.29 1428406.086 1461658.625 2123037.672 1920645.792 1240960.601 0 0 992846.3096 2515788.747 1046653.68 0 0 0 0 0 1803819.535 835882.2151 0 2863470.543 0 1784213.992 1759733.074 2328207.109 2790256.619 703958.8301 2274147.32 3844001.802 2669472.036 1541622.053 3847031.465 2375356.492 4638997.03 3559098.048 0 0 2143246.993 2455682.648 3022302.443 1132568.056 0 0 1139581.365 1551006.959 4222624.995 1503999.423 1869680.741 0 2009720.087 2708120.851 2044475.651 0 1883005.233 5192078.568 0 0 0 0 0 0 3003824.543 513615.8582 0 0 1572343.153 1483304.826 674656.0474 706267.3597 2070048.159 5173137.972 7072724.607 0 0 681939.6843 2425415.68 3234450.663 3143746.855 0 2088357.337 4117489.468 0 4940388.73 0 0 1461780.297 0 888677.848 0 0 363328.0891 3160531.909 419249.9119 1390739.658 2104350.795 3370412.727 3985264.26 0 0 0 1584177.959 2785242.739 3398697.622 0 0 5376570.669 0 0 0 0 0 0 0 2714398.674 1530270.949 0 1371735.546 1461720.745 0 0 0 4965029.236 1509423.201 3661190.941 3120429.72 0 0 0 2713276.014 2513831.133 0 0 6448440.903 1481304.074 2601968.813 2533717.673 3265780.597 5193925.044 3071853.651 4353717.132 5703295.82 2620749.279 1330577.279 945819.5144 1942583.401 3782780.387 0 878767.7457 0 0 0 0 0 0 - - - - - 417.288 31.3 4 417.2891_119.5 0 0 949247.077 1310780.173 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2860647.391 3149861.682 3304927.33 669228.2569 2177877.365 2384663.802 0 0 0 0 0 0 0 0 0 675889.3354 0 0 0 0 316770.527 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3578343.62 3372496.19 1674137.077 997637.0312 2614771.646 2530155.24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3283569.433 2507492.174 2240202.697 1060010.825 1158971.335 1391722.716 0 0 0 0 152270.2418 188567.2582 309408.66 0 0 0 143647.166 139268.8797 138889.6692 141407.4347 0 0 0 138338.4187 0 0 0 0 164325.886 0 0 0 142120.1859 0 143767.8147 344761.0627 152650.6568 0 0 0 142093.6874 0 141008.4505 0 0 1381937.718 1241327.882 1358025.369 1000695.787 - - - - - 417.2891 119.5 4 417.336_13.3 3625939.279 2469419.789 0 0 0 0 3678347.192 0 0 0 8119396.997 0 0 0 0 0 0 0 0 6019263.543 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2263298.762 7216952.523 92324.66385 0 312351.0382 82081.13373 0 0 41801.82932 0 60349.25887 0 0 0 0 0 0 0 0 194086.7175 0 151915.9266 0 0 64379.50023 73856.57581 0 0 0 0 0 136453.5728 66524.03233 0 143719.0997 73907.41601 91682.22858 0 118067.9076 0 0 0 33844.18246 556830.3936 231998.8714 155846.4133 0 0 9343937.05 6488524.476 91481.53506 160136.6778 140066.7845 96793.17357 1304063.214 45782.45866 242556.5161 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197216.471 213394.3972 104853.026 107705.8695 75424.69232 0 0 0 0 0 158630.5181 92653.13317 152710.9312 0 85164.10257 0 0 0 0 0 115012.2202 146120.9555 0 77767.46664 10318987.06 5283076.831 0 11739225.84 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353749.1894 0 0 4091112.424 9017039.396 C01673;C03963;C07712;C08127;C08913;C08914;C12919;C15633;C16493;C16819;C17331;C17332;C17333;C17336;C17339;C19648;C19649;C19650 Calcitriol;1alpha25-Dihydroxyvitamin D3;(1S3R5Z7E)-910-Seco-5710(19)-cholestatriene-1325-triol;Sarsasapogenin;(25S)-5beta-Spirostan-3beta-ol;Secalciferol;24(R)25-Dihydroxyvitamin D3;(24R)25-Dihydroxyvitamin D3;(3S5Z7E24R)-910-Secocholesta-5710-triene-32425-triol;Paricalcitol;19-Nor-1alpha25-dihydroxyvitamin D2;Smilagenin;(25R)-5beta-Spirostan-3beta-ol;Tigogenin;5-alpha-Spirostan-3-beta-ol;1-alpha24(R)-Dihydroxyvitamin D3;Tacalcitol;56-24(S)25-Diepoxycholesterol;(24S25)-Epoxycholesterol alpha-epoxide;3beta5beta-Ketodiol;22225-Trideoxyecdysone;3beta14alpha-Dihydroxy-5beta-cholest-7-en-6-one;Neotigogenin;7alpha24-Dihydroxy-4-cholesten-3-one;7alpha25-Dihydroxy-4-cholesten-3-one;3beta-Hydroxy-5-cholestenoate;3beta-Hydroxycholest-5-en-27-oic acid;7alpha26-Dihydroxy-4-cholesten-3-one;4-Cholesten-7alpha12alpha-diol-3-one;7alpha12alpha-Dihydroxy-4-cholesten-3-one;Pseudotigogenin;(25R)-5alpha-Furost-20(22)-ene-3beta26-diol;Pseudosarsasapogenin;(25S)-5beta-Furost-20(22)-ene-3beta26-diol;Pseudosmilagenin;(25R)-5beta-Furost-20(22)-ene-3beta26-diol M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=GMRQFYUYWCNGIN-NKMMMXOESA-N;InChIKey=GMBQZIIUCVWOCD-RCISUQKONA-N;InChIKey=FCKJYANJHNLEEP-LFUYVKAXNA-N;InChIKey=BPKAHTKRCLCHEA-UBFJEZKGSA-N;InChIKey=GMBQZIIUCVWOCD-KEOBHQKENA-N;NA;NA;NA;NA;InChIKey=GMBQZIIUCVWOCD-PUHUBZITSA-N;InChIKey=LFFHZNXDGBQZCO-PXNWSTMDSA-N;InChIKey=POUKDTOWHPHYQU-QZPDRIOINA-N;InChIKey=WVXOMPRLWLXFAP-UBJAGWMESA-N;InChIKey=KVJVJJWIEXCECB-JZGXDVPNSA-N;NA;NA;NA;NA 417.336 13.3 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 417.8109_26.6 0 0 0 0 0 0 714145.3487 2913807.427 3087663.3 2917305.076 2462778.036 3924327.633 4972118.697 3659436.332 3172463.496 3038781.2 2610127.743 3088418.893 5271071.355 2434681.657 2418925.274 3919952.869 0 3789751.82 0 0 2802139.111 5859235.96 870048.5102 0 4938576.975 2368855.174 0 2388552.423 3481009.621 0 4004364.645 2462373.959 1856070.26 3316184.714 3107860.799 1590130 2755156.618 2709580.194 0 0 0 0 0 0 0 0 0 0 4685718.914 2435357.084 0 3172087.59 3304623.947 3237869.916 3586820.458 2847880.975 3507524.838 1888850.026 3554076.471 4310767.216 3228321.345 1997463.339 4240816.768 1983651.088 6280540.144 3842339.612 0 0 3396676.067 4341826.838 3742053.331 3266082.352 3404582.104 1379779.689 3888793.767 2063142.815 4452361.302 1676102.759 3538931.388 3851867.459 3540527.102 2401811.402 2859291.596 2424468.774 2336569.424 3194325.885 0 0 0 0 0 0 0 0 0 103773.0945 3134827.696 3480303.353 2138999.684 1813387.253 3767545.812 6055855.863 5965496.445 4223768.847 2294088.717 2065315.944 3282201.971 3482981.697 3909129.571 2729720.95 2406966.412 4217962.479 3406154.728 4023129.524 177283.1102 105896.4562 3379319.525 3589183.104 3485913.027 2439879.408 2511171.435 2214455.94 3170118.171 2802149.47 2191995.894 3602147.144 3839506.535 4859637.956 3022269.953 2754464.981 2651753.282 2515974.597 3540127.577 3692131.289 0 115840.6863 0 0 0 0 0 0 595841.0346 574922.0306 3904294.182 3239132.52 2570138.662 2687323.202 3705130.005 1624005.964 0 0 3738073.824 2282188.97 3316993.506 2562338.82 0 2581107.021 3743496.358 3534649.328 4268898.533 954443.4416 584723.3688 3287612.962 2682704.32 5058721.929 2992560.474 3185229.542 2796861.166 4283936.621 3207590.427 5900901.511 3310128.667 4901351.93 4123050.572 4998251.17 3000337.976 2343260.064 2022956.709 572304.9283 631391.6343 0 0 0 0 - - - - - 417.8109 26.6 4 417.9177_68.4 318941.5366 125224.7194 174881.7832 188593.0262 519196.9946 416881.971 0 0 1644296.858 0 0 172082.4526 662270.7528 198808.776 0 0 0 0 0 0 0 0 216889.9972 0 683377.9009 420093.0896 0 0 205342.7116 27606718.85 0 0 0 0 0 24426348.1 48064.99506 40085.19033 0 0 0 133842.3438 0 2042813.011 1191222.554 431945.7345 431383.5723 212343.861 248569.0691 3193439.907 1946702.945 1744059.978 691385.5357 1306390.95 0 5226230.51 0 0 716415.9595 2220976.829 875752.7203 744893.676 1257065.276 1579634.845 695446.7171 501523.208 0 1052494.811 996892.1718 419478.5747 182833.8261 123935.0344 1251698.882 1206050.942 508106.1843 118680.5953 0 1673318.173 0 561471.5814 0 0 299385.906 709698.6368 848752.8148 4456024.153 999913.1011 0 0 1318368.31 5603637.689 0 3609859.803 5248268.926 652970.8464 0 2697567.144 1129104.471 2049457.485 1173337.951 457695.7789 647476.5093 328300.0807 0 3213982.391 0 356670.9302 0 0 0 1104674.27 0 4193822.896 0 0 847274.3077 1907897.755 10330184.74 0 304384.7593 357534.8927 425908.9546 0 667409.908 281394.9621 0 71922.18287 0 867822.6238 2593988.912 0 177213.6771 834242.1155 7316978.066 972243.8595 7478995.169 0 0 10605613.18 0 1293514.785 3215149.265 1030591.759 1548240.311 2375472.159 334932.1779 1994898.169 398289.4313 0 0 0 0 0 0 0 0 14121229.66 23267899.02 0 0 0 232297.9015 0 0 0 0 0 0 0 0 835966.0814 0 0 0 4241199.982 0 0 0 0 0 0 0 0 0 0 359613.8908 887218.4446 278434.2417 204575.7839 119595.3272 652947.9637 C13748 9-Methyl-7-bromoeudistomin D;MBED M+ACN+Na Unique NA 417.9177 68.4 4 417.9676_71.8 0 835953.5994 1355105.829 923706.8222 0 241599.2011 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276770.1881 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294416.0055 376284.613 1298544.605 1529980.827 1381910.025 1447037.811 993736.9479 983346.3412 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130983.6922 0 1027544.299 932420.2025 1533661.96 1128313.254 960266.8836 867740.1926 0 0 0 0 0 0 1038234.989 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177420.0228 129311.8218 904428.0592 935017.5204 1338007.835 997661.2757 942368.0431 825999.9969 0 0 0 0 366312.7285 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284662.2953 904426.2238 865132.508 1035967.084 1140318.149 - - - - - 417.9676 71.8 4 418.0208_70.5 1535598.725 0 0 0 714250.3035 1316129.229 0 0 0 0 0 0 502231.7815 0 0 0 0 0 0 0 0 298161.9331 0 0 1498351.42 346514.2794 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1455239.664 928669.6108 700648.4265 0 123759.0103 0 1334007.299 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 105860.5471 0 0 0 0 0 0 0 0 0 0 0 435096.7777 0 0 0 0 0 0 730919.454 0 501646.5616 889308.211 0 473983.2831 246586.6498 273683.2236 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257039.6925 0 0 0 0 0 0 0 0 0 0 0 0 0 555237.3693 0 0 0 0 0 625036.047 723475.5982 358030.8487 325608.0816 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 591839.236 0 0 0 0 1134095.256 0 0 0 0 0 1151967.367 0 49337.53086 0 563338.0901 908123.1683 C08415;C12278 Gluconapin;3-Butenylglucosinolate;Copper gluconate M+2Na-H;M+H-2H2O Multiple InChIKey=PLYQBXHVYUJNQB-KPKJPENVNA-N;NA 418.0208 70.5 4;4 418.0517_76.8 1066290.206 0 0 707594.4295 2963774.925 2482912.36 923554.3582 1529532.151 1587819.351 2742570.224 2996788.626 3600397.949 2579798.816 2148193.62 1421277.161 3930835.644 1911639.424 1022912.551 1816969.878 1619074.316 1368327.675 3385019.052 1326412.318 2154348.058 2773356.384 3614261.911 167977.986 1029511.343 3461740.104 1808562.69 1786251.904 1603857.094 2750957.973 3303191.12 2782278.998 1340659.281 1927856.669 3222680.456 0 2513953.651 2084468.477 3644653.833 3847104.857 3719792.614 2435698.167 2548824.04 0 757587.1252 0 1057377.745 1641279.534 2337992.904 1370590.102 929728.9231 2132999.486 1729422.51 1266283.642 2592308.215 2107805.055 3165977.663 0 1422404.016 2648249.84 1592891.719 2225005.92 1665001.232 1705948.788 1317840.962 2366300.161 570892.6857 2512260.576 1639886.651 1233711.953 1150457.276 2457712.408 3642719.44 2745629.038 672507.2109 2521312.97 1687137.794 2636897.869 2933575.065 893610.1141 3685042.07 2552432.416 5959907.003 2432555.317 2630917.131 2492483.335 3642258.337 2053794.01 2645937.05 2520847.654 2210800.59 1789327.932 1517455.489 696761.8197 757498.5805 1425545.278 1126542.938 1491754.166 1447810.651 865513.3363 1108151.625 3166830.544 1860539.674 1856274.811 1509448.892 2786498.236 0 2922490.292 1060068.721 1718810.88 2089529.388 1103668.05 1221585.797 1668395.798 1247891.476 2069975.304 1558425.918 1210701.768 1336634.701 2273295.877 1902877.938 3145060.904 3240610.717 1387754.905 2211778.686 3460244.851 2531582.427 2507101.025 1106663 1665715.641 1856823.8 4831539.012 491662.3948 1948874.238 2697922.205 2594463.4 2175341.824 2276885.644 2536529.971 905608.5497 1003140.351 1427044.807 880903.005 1308143.088 1023234.611 1689071.41 1420277.441 656093.1886 2000719.504 1471702.044 662439.9847 2250235.785 2465803.411 955397.576 1971672.372 622295.919 1918856.192 2851763.165 2720115.212 0 2189788.623 0 1879016.285 1413471.636 1171083.332 1148473.412 2760883.183 981917.2138 2786711.363 614986.07 881912.8249 3890830.791 761951.0688 1637095.65 1653472.4 6662212.266 2361703.969 2224791.441 3239909.88 3366946.265 1537853.389 2922369.15 2896682.657 2677412.474 947281.6032 1215225.799 996070.2816 2520574.45 C06840;C15551;C16698;C19770 Aztreonam;Monobactam;CV 2961;S 8308;N-Acetylmuramic acid 6-phosphate;N-Acetylmuramate 6-phosphate;MurNAc 6-phosphate;N-Acetyl-beta-muramate 6-phosphate M+H-H2O;M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=WZPBZJONDBGPKJ-VEHQQRBSSA-N;NA;NA;NA 418.0517 76.8 4;4;4;4 418.0826_90.3 0 0 0 0 0 0 624721.5931 0 0 0 0 0 1633569.389 704044.247 935374.0017 0 1778651.008 539403.3294 0 1245023.341 1792325.413 506585.09 2147484.374 1206962.989 0 0 0 3111909.482 0 0 0 0 0 1380286.506 0 0 0 3274275.378 2430090.202 2923664.621 1404116.297 1170381.861 0 3459162.882 0 0 0 0 0 0 0 0 742466.9409 830460.1025 920559.0138 524721.4231 2025679.782 0 1869571.148 2392617.485 2393874.438 0 0 2253311.896 1714064.279 1243128.947 462857.3818 3610786.291 2483844.705 4155973.772 2462827.168 1105451.287 687563.5846 468898.9648 1920922.681 949009.2884 915808.7892 2123866.192 2074699.69 1635931.001 2211246.263 0 2753368.718 4198839.907 1101526.566 1874780.389 829720.718 1835244.69 1962679.525 1210074.615 0 2223553.809 395516.5531 1757081.923 0 0 0 0 0 0 211694.5078 114433.2668 2538066.124 1864881.096 3188073.178 1244663.943 858705.3394 2867544.543 0 0 4000018.078 1546161.418 0 795727.6696 1600808.785 2015402.425 1055341.364 2860553.652 2348878.459 1733139.216 185498.0712 396817.8388 1801566.143 1704119.323 3895722.202 2272065.408 3016130.103 1413843.506 3777200.935 3743643.479 710406.2489 2159462.649 3171244.079 873785.2798 3763287.198 2362998.394 1771216.559 951292.338 0 1299528.408 332072.4523 450125.0583 0 0 0 0 0 0 0 0 2694494.323 81122.05643 1037255.256 1288822.394 689234.4071 603090.3805 0 2531699.197 2232780.29 2791728.279 1553711.871 3387828.041 3664169.239 3502274.502 2970192.387 2157304.71 1916536.615 427802.5512 447507.4445 0 3758527.653 2806841.394 1428701.199 2696184.5 2787462.234 4450650.25 1424004.125 1709439.341 3252739.94 2138078.569 2906787.572 2229870.81 969817.2583 2196053.334 2890653.928 189873.0325 181975.8945 0 0 0 0 C10962;C18903 Tribenuron methyl;Tribenuron-methyl;Zoxamide M+Na;M+2ACN+H Multiple NA;NA 418.0826 90.3 4;4 418.1194_96.9 588124.7713 0 0 0 0 0 524249.0028 401235.6676 0 388516.4346 512780.5865 0 0 0 725733.4347 0 598814.0881 355183.2588 0 745761.3005 823960.7121 569373.9431 522077.3377 605477.4521 597481.8826 282581.7585 358586.7888 0 708009.7665 0 0 465975.9483 768158.3971 0 564472.7042 0 0 0 728872.1592 574726.5197 728072.6801 500962.601 625404.0687 0 0 221181.1429 0 0 0 341129.7516 0 0 840987.3792 760339.0261 839285.6656 0 0 0 624155.9871 385617.0578 585551.9517 1288596.058 1565601.923 0 612447.6762 315550.4841 0 0 142527.2853 0 0 615884.5186 576141.1753 565577.0863 411314.2609 303513.6732 471430.0112 0 359888.8966 437400.6518 402128.0538 617603.4313 987175.5413 0 841517.3527 0 431882.7359 91289.38949 0 980123.4787 691278.3456 0 1001162.222 996004.2559 0 0 242956.647 293356.6618 378054.7564 397913.3704 443143.7594 570068.1403 0 153815.8163 0 640122.4218 433406.7196 484017.7578 1227820.452 0 1699813.274 0 0 0 0 335996.4852 0 0 0 0 483613.0548 565498.7305 0 495082.2499 1208514.221 381726.2523 571778.627 435673.7562 0 945885.1719 783984.6548 276591.6585 0 367411.302 669487.8882 414312.5075 699083.542 316772.0947 1379144.354 627295.605 655926.8389 773731.4021 425250.4883 459774.5839 345992.3815 324557.4725 302934.0088 237057.9719 406155.5822 431060.3053 0 253828.9956 0 0 0 510317.0412 0 0 0 599206.8026 1474992.852 793230.1471 0 0 0 0 0 379803.8202 373148.9168 0 0 0 0 0 640315.2498 0 0 0 989099.5809 0 0 459919.7655 684921.6433 0 599620.9297 830898.8696 1040428.562 360798.5633 529592.3949 369911.9251 1529485.046 C10225 ent-Fisetinidol-(4beta-8)-catechin-(6-4beta)-ent-fisetinidol M+2H Unique NA 418.1194 96.9 4 418.1428_40.8 0 0 0 0 0 0 395450.5131 0 10432698.41 0 0 0 0 0 1073031.909 0 0 0 0 0 0 0 0 0 0 0 1583924.022 0 0 0 0 0 295228.0145 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1021359.183 0 8703121.286 4760807.907 0 0 0 0 668916.31 2217134.254 0 4362555.04 1515164.684 0 3009257.493 0 4270356.082 2244405.281 5710788.577 0 0 2604771.452 1191734.235 887341.2576 0 0 1841047.984 0 0 1743255.075 1836771.776 0 1530244.812 0 1223978.701 0 0 0 0 0 0 0 0 0 0 0 2006640.606 0 1882955.568 0 0 0 17688818.58 0 0 0 0 0 1307277.089 0 0 0 0 1284404.493 0 0 0 0 0 0 0 0 0 0 0 0 1971407.093 0 1128736.847 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 636826.3924 0 0 0 0 0 0 0 4612166.428 0 0 0 0 0 3202843.838 746566.4615 0 0 0 0 0 0 2041551.759 0 1327463.439 0 0 0 0 0 0 439333.9746 3903286.995 3006651.251 0 0 0 0 0 0 C01031;C03725;C09575 S-Formylglutathione;S-Acetylphosphopantetheine;()-Luguine M+2ACN+H;M+NH4;M+2ACN+H Multiple InChIKey=FHXAGOICBFGEBF-BQBZGAKWSA-N;NA;NA 418.1428 40.8 4;4;4 418.2805_17.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7238170.688 0 0 0 0 0 9569903.667 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2000238.187 0 0 0 0 0 0 1689563.593 0 0 0 0 0 0 0 0 0 0 1822484.652 0 0 0 0 0 2580788.421 0 0 0 0 0 0 0 0 0 0 1749048.231 1586528.533 0 1147493.266 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1818578.687 0 0 0 0 0 0 0 0 0 0 3385745.257 0 0 0 0 0 0 0 2694794.738 0 0 0 0 0 0 0 0 705074.6558 0 0 0 0 1013225.459 1436855.689 0 17295881.6 0 0 578668.493 0 0 0 0 0 0 0 590672.0031 729820.2897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C17860 Atractyloside C M+NH4 Unique NA 418.2805 17.8 4 418.3134_24.9 0 0 0 0 358648.6275 0 0 0 843206.4892 0 714609.3788 809682.8847 0 623908.5893 0 611056.9913 815655.7407 0 2205810.107 0 779093.0082 738335.3525 0 1530832.164 510309.9101 0 754622.0223 1578318.783 0 0 1026786.799 0 0 506090.9946 1222316.704 0 0 0 0 758964.7829 0 491505.5653 573736.349 0 321401.9039 358621.0293 0 0 0 0 0 0 141615.266 141351.3991 1047650.098 1157048.994 0 0 1053515.614 515243.1265 418975.4667 1108599.19 603927.2175 0 382875.0942 2041919.03 0 0 2889937.945 357556.3745 1382656.052 1211432.26 280800.486 0 581026.0275 843071.5249 0 0 817706.5347 1353345.772 1275119.232 0 1819817.692 0 0 0 987337.9549 0 0 0 0 714553.3236 392427.4522 0 0 0 0 0 0 0 0 0 436203.8902 1053125.937 0 978940.1249 470695.3507 1719740.157 2463419.011 187760.9067 0 0 632192.865 0 713113.5615 0 0 1145235.923 2476543.41 1342809.982 0 0 944925.922 0 1297430.825 712023.432 0 0 927077.0066 0 0 375424.8832 1704857.616 1239795.534 0 0 1369614.092 0 1125051.016 525906.724 238887.461 0 0 0 0 0 0 0 0 0 837324.1267 0 0 0 1006811.233 0 0 0 1037750.635 0 586796.9336 1210340.553 0 0 0 840440.564 1382659.779 0 0 1006818.046 0 1667660.355 1129371.47 967325.6618 850099.1731 1863404.714 613581.4897 2775791.582 0 996185.5214 339231.1507 904582.3999 684867.4383 354834.2295 0 0 127484.4886 0 0 0 0 C20692;C20695 9-cis-10-Apo-beta-carotenal;all-trans-10-Apo-beta-carotenal M+ACN+H;M+ACN+H Multiple NA;NA 418.3134 24.9 4;4 418.3527_25 3491106.015 7508079.118 0 0 1614884.033 1461405.732 2269239.468 2392921.021 2040016.717 2412068.116 2102731.879 1767676.118 0 1927635.598 2518438.656 2681851.445 2504434.354 2330538.892 1896035.885 2510672.59 1956040.925 2198219.087 3048960.613 1778335.498 1332337.981 1436736.723 2429991.002 2018932.563 2453778.33 0 2908018.304 2505009.635 3249209.704 2440059.815 1887918.489 0 2489660.925 1466968.638 3287053.443 2855477.562 2138545.69 1954107.109 2313124.356 1937003.606 1570639.478 1687914.193 0 0 3183544.72 3720528.436 0 0 1748265.715 2090125.742 1991066.149 3428974.823 2685462.194 2109247.931 1698691.306 2143274.409 2439259.46 2241735.405 2428489.909 3139358.637 1848234.033 3182575.01 2877672.942 4013151.9 2460308.681 3346327.272 1709940.34 2069021.945 1775691.599 1766796.238 3275603.153 3063308.216 3669003.171 4029168.921 3121244.794 1117346.952 3658624.311 3408493.012 2643666.515 2179733.392 2720885.543 2600609.97 3235440.405 2882029.88 2989186.56 2800108.702 2723654.596 3558604.45 1897079.471 1712309.173 0 0 0 0 0 0 2114756.619 1904355.771 2834106.709 1835477.294 3716800.852 3415577.052 1986614.645 2221949.931 0 3944854.254 1410830.699 2425817.859 3324043.826 2649652.092 2185152.576 1998619.913 3600904.267 2642999.74 2250223.371 3644585.476 1817507.661 2105206.401 2830199.573 3381893.504 2485067.478 2118034.224 2192295.895 2018042.474 2428103.435 3454801.912 3363608.474 2978886.921 1850372.859 2110695.148 3343887.758 2013305.633 2878993.996 3133864.965 3352850.076 2475687.154 1873096.995 1958096.458 0 0 0 42865.43785 0 0 1975024.594 1767399.235 2193837.714 2514569.217 2261193.983 3179400.068 2702186.926 2920420.808 0 0 2911831.389 3011021.264 1964553.512 2079385.885 2553194.805 3079439.916 0 3059706.763 2080210.524 1644310.514 1741198.367 1972084.759 3002741.946 1377172.531 2499335.593 2590298.983 1548659.62 3050011.316 2625397.84 3197411.202 2480892.997 3234514.997 981467.3735 1472851.755 2898258.146 3256346.502 3383023.591 1697247.844 1833513.568 0 0 3389695.36 3865160.449 - - - - - 418.3527 25 4 418.6542_51.2 0 7274625.52 6530537.331 5786486.363 0 693066.3516 0 733296.4867 0 573508.2681 925371.8679 723778.7613 0 0 326639.0123 1215448.038 790289.8686 1222547.585 776555.3061 0 389067.1896 1294873.109 1706666.16 0 0 0 0 484564.7448 857902.4744 0 0 820613.2063 463656.1942 0 674340.152 0 0 1141276.602 917409.5583 382279.075 610390.7263 351747.6797 1028238.383 803900.2654 580374.6043 810472.3259 4173253.862 4418757.731 9885174.671 6932114.761 3800343.732 3953715.304 0 0 0 447775.5509 667332.5689 0 1993582.514 0 0 0 1405115.966 0 2741684.231 407506.5266 0 0 0 0 296050.1959 402517.4247 0 0 2076553.136 0 2545138.146 613711.1404 0 0 0 606092.4413 0 466955.7503 3811737.349 0 0 674100.9766 0 0 500672.8181 0 0 443159.4754 0 0 5940477.949 4299073.187 0 5260675.791 0 0 0 0 0 0 0 484156.4367 0 0 1625559.288 0 1238534.017 0 0 296627.858 1188550.158 693133.8726 704036.1697 0 0 0 0 0 973802.8056 859749.9899 1268713.547 816160.332 0 0 364855.2194 229339.1312 0 0 0 478322.8126 411533.0478 0 0 411091.5152 139952.85 572182.5465 6534395.654 3682073.386 7153003.48 4101058.669 4563963.878 7289443.528 0 0 0 0 0 759080.7765 262730.3383 0 380852.6899 0 0 417632.6949 648425.6646 934335.5289 0 0 0 0 0 0 0 801962.0045 435698.251 0 0 0 0 0 0 0 0 494986.0022 0 0 0 772696.7823 667883.2966 0 0 2845805.282 2924275.552 6157609.065 0 - - - - - 418.6542 51.2 4 418.6609_55.2 2358048.491 16656087.74 11416071.99 12852925.97 0 1809047.576 0 0 0 1133897.56 0 0 0 615517.3138 0 0 0 0 0 0 1456498.165 0 0 0 0 759239.4499 0 0 0 0 0 0 0 0 0 0 0 0 0 1068747.814 2938778.529 3081619.454 4925843.199 0 597903.62 438975.3633 14071333.04 13198356.48 18694425.02 20167758.05 13332930.94 14331806.49 1130717.119 727540.3274 0 2568727.896 1673669.024 0 0 0 3366160.691 0 0 3797530.453 0 2176159.704 0 0 0 0 3311436.145 982261.7365 630746.6855 713794.1948 0 4117009.949 0 0 722885.6406 1280313.58 0 5271488.016 0 4591214.334 0 0 1689994.838 3415772.103 1529742.855 1402745.19 0 0 9121867.56 967860.7779 12828058.34 13741481.89 16579560.73 18772761.19 16732293.22 11294974.82 1050807.411 562794.7051 0 0 314420.2964 0 918641.5234 6161973.04 0 1384610.49 5703545.359 0 0 0 0 3951228.249 6105876.551 2743492.432 1578308.12 5763872.62 836555.9534 830478.4314 3793648.366 4619034.75 988190.067 0 0 0 889291.2398 1629317.546 1011140.185 3461977.872 2176018.751 0 687534.5669 1449872.745 1416263.731 0 614151.3148 3429621.816 932094.7843 3279367.183 13153088.17 14400640.06 19167225.64 13923373.74 15790051.72 16290635.51 900445.2959 522590.5808 0 0 1168992.452 0 4484938.296 6732629.157 0 0 666065.5668 0 1075999.117 5649279.141 0 0 0 0 0 894103.5987 756711.014 0 3021175.394 0 449065.6938 2933338.672 0 1063719.148 0 0 1085165.135 3712020.559 635413.2878 317923.4613 0 0 788739.4639 932827.6428 0 16130346.74 15036433.45 16411970.94 2712578.065 - - - - - 418.6609 55.2 4 418.7979_50.8 4625672.334 11316693.75 3130449.773 6341974.687 3961131.263 2090357.019 2372482.106 6410888.49 7294378.172 5088762.654 7381281.78 10451233.05 8115379.23 6246105.201 5163698.792 3276990.465 7938525.729 3823322.522 7546552.661 2736521.115 5597291.568 8281716.718 965256.4605 11010702.22 4785567.519 1051980.414 7174665.171 7673412.361 942682.1349 13423758.32 8477215.66 2391632.263 3838352.82 7688322.212 4919805.233 9821752.421 5548266.274 3164889.986 2932844.029 11404745.23 4591362.436 7372411.678 3947925.079 2212978.156 2911559.789 1689972.418 5084495.358 8860921.149 11741370.85 12104186.89 8283682.269 8588493.377 2261388.735 3530178.599 8012180.709 5342214.513 689481.1116 0 9707489.909 8450767.605 8122628.695 5167741.856 5953169.902 6705686.556 2687947.703 4581322.676 3424525.343 4496316.195 6257761.934 7403124.533 10009877.23 7091774.338 2828546.424 1823072.29 5170972.96 6889625.742 8977033.569 5350505.295 8464861.164 9266573.902 5687054.983 8251743.327 7891203.836 5540561.745 7152105.164 10737971.43 3559702.194 7059681.639 5707481.213 7250312.385 3507842.696 3753950.823 4493502.51 3188240.984 5741980.086 6505151.86 9807777.807 10435192.3 6288336.203 7941350.966 3083891.645 3210554.373 9347572.738 11821634.72 5178570.496 3746739.908 7563332.746 8937458.459 9908172.884 5421692.572 3516957.853 2825549.672 3933417.271 4816439.791 7722080.271 3068726.802 7271516.758 9371282.731 9641078.951 5446186.904 2596985.595 2949462.387 9711127.158 8192798.869 3733856.941 8400753.488 2936481.109 6303030.765 7989034.067 7028690.865 2529352.61 7595337.644 15019934.87 9088018.685 7807822.053 8169897.168 3920718.055 3963978.613 6333180.811 4656113.22 2106873.55 3239813.369 5483792.999 6519172.861 5129736.804 5589357.687 4603686.487 6415144.735 3794944.379 3731167.312 7743762.418 5280002.648 5155251.423 2781469.54 3399757.345 1062547.421 6727108.23 10564616.34 4666247.286 4269968.004 6328758.697 5593287.557 5781129.024 4834714.738 7250333.344 8301390.158 7696129.127 3109297.093 2555702.685 8388343.047 5043596.058 10654814.63 2679733.72 13273039.77 4991039.73 9036499.35 2451257.307 11033533.69 3960115.876 6784646.236 7367666.985 8050026.067 4154939.173 7292332.506 4097941.73 3415151.612 3471888.547 6994003.077 8382847.43 7860746.917 2466648.204 - - - - - 418.7979 50.8 4 418.8346_49.3 0 740377.4461 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1915416.412 0 0 0 0 0 0 0 0 0 4306199.627 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1606982.912 0 0 0 0 0 2480038.152 1290084.899 0 0 0 0 0 0 1185482.606 0 2163435.263 0 0 4473871.831 0 0 0 1148681.773 1164750.681 0 3486496.541 1806407.117 0 0 0 2266727.32 1375578.944 0 0 0 0 0 2344658.41 2341762.969 2038004.946 0 1860081.953 3918014.723 2313234.086 0 0 1855903.424 2040880.746 0 0 928519.9033 923254.4103 3037096.79 0 0 2532025.131 0 0 0 0 0 2715971.082 6510821.059 4296828.869 0 0 1519061.536 4255814.074 0 0 1202597.424 1164774.481 0 0 0 1539881.6 0 0 0 0 0 0 0 0 0 983364.1992 0 0 5165384.245 0 1201287.499 1392893.094 1424219.745 0 1718423.851 1725465.984 1154028.628 0 701455.6902 996909.2442 3664354.228 0 0 0 0 0 0 4701721.95 2707338.994 1859450.499 0 0 0 3438093.683 0 0 2464003.004 1162973.868 1299541.691 1949741.228 2675363.633 0 0 2696084.05 5296614.899 0 4649401.196 0 0 0 2252187.477 0 1878569.399 5521554.538 0 1309689.252 1540253.559 0 0 1196757.79 2037150.17 - - - - - 418.8346 49.3 4 418.8892_58.9 937857.2521 8196044.737 6575518.095 7278098.184 3776822.507 2911625.005 163189.5624 1303689.361 6639550.21 4859221.051 4098768.893 2373711.464 1836936.452 1181226.75 304463.359 3862727.589 5315439.934 215849.2148 4265149.013 1799347.673 1130677.999 8540944.827 1728800.445 858612.3089 2731255.288 5909444.605 3595404.383 6551238.216 2461090.276 7781385.938 3238503.329 1345399.346 1218688.745 1383452.458 6882950.411 0 6368821.352 740806.2144 664643.4615 1605364.017 1498151.619 4083262.222 2119542.2 539829.5652 1715698.337 1780219.889 7240811.737 7854988.988 7250039.163 8987537.442 11850431.44 12714673.72 2353075.239 2037359.312 1156454.547 1159783.352 1414101.183 0 1447797.386 1582797.965 0 1223086.845 0 0 3822214.922 1824764.965 0 3156858.655 0 1423339.249 5504020.327 1133327.522 2248690.094 2025264.586 1470069.409 0 0 0 1292542.987 1123590.647 1442824.483 0 0 1677998.78 0 0 976818.0354 0 0 2374237.66 0 1291994.134 1473918.352 2189115.082 8087997.111 11019364.54 7679642.366 8142922.38 10245422.31 10494342.1 1355238.677 1075142.197 0 0 1038324.479 899468.2125 0 3271179.314 0 0 3034609.114 0 0 0 0 0 0 0 0 0 1555898.254 1467385.991 422516.7584 461703.652 0 0 1284502.956 0 471733.3033 0 404646.8422 3488063.371 1198319.463 0 899557.3431 0 0 0 517854.8951 4268327.358 708365.9799 0 9343708.829 8392337.229 7861550.229 8887944.379 6380120.329 8058363.224 1290247.195 840124.3013 0 0 1004192.94 0 0 0 732679.0391 0 0 0 0 312582.6925 2218360.358 0 0 0 0 677199.5355 1242345.582 0 0 0 850625.211 0 0 0 0 0 1123206.979 0 0 0 0 0 0 0 0 6882603.362 7730320.532 9024468.872 0 - - - - - 418.8892 58.9 4 418.9665_67.4 861202.2671 0 573352.472 1301595.235 1694617.496 3199971.792 2802396.47 3235115.805 3642857.889 5732877.057 7008279.694 5279103.109 2113084.485 4358624.571 2955476.919 3878944.38 2770658.931 1945283.965 4228744.859 4480693.288 6040203.667 4014629.058 2619015.938 3657231.7 3026857.877 2516857.235 2461991.491 6521410.983 3115565.305 1769010.48 3415304.475 2890172.917 1905811.191 2632599.359 3829004.784 5047279.554 5180080.379 3296551.816 3147854.03 2815088.157 3023655.831 3038469.92 4959384.375 4894116.142 2235964.208 2017552.683 2324068.536 1282121.276 0 0 0 1222229.252 2102125.378 1666018.73 3578040.835 4399248.204 4294211.139 3445399.034 2919012.753 8532733.122 2811406.227 3377784.187 2184449.276 2944397.381 3077773.493 2282409.015 4934222.113 5390989.168 5645359.475 4772901.128 1626592.549 1947782.652 2586193.055 2046109.128 3508522.56 4665087.252 1183280.185 4266985.916 4050517.036 1950557.787 3973945.522 3916221.883 4187022.244 3319879.59 2610590.363 4863991.729 3990305.621 2366759.285 3198716.583 4835119.019 2307591.32 2742210.077 1362545.505 2574463.346 1208714.451 1845929.556 0 0 2789265.341 1425026.506 2232165.921 2088498.284 4103692.16 2541595.72 1833706.365 1391061.82 3664619.938 1640578.542 3974850.899 3386288.394 0 6047418.875 3209756.045 5415203.188 3397652.953 1725009.539 3354753.806 5084839.167 5044012.397 4753417.629 2162053.261 1806618.389 3804731.097 1069707.218 2788236.262 3352819.966 3708709.046 1520736.745 3772828.835 4264172.421 6617120.348 1771761.334 3108171.361 2785032.832 3437225.165 2739598.16 5462070.769 3431539.026 6548312.623 2045710.861 2564078.233 2282938.559 1819697.402 2151912.384 0 0 0 917300.9203 2406581.325 2040290.106 2876062.802 1830590.138 3011576.539 2966899.405 4684825.371 2486183.163 1298956.712 1920933.232 3746315.465 5001622.132 6006478.464 7701031.695 3180156.911 1759821.629 2199425.5 3412070.261 2307117.323 2403462.745 2330823.159 2623905.413 3030333.904 4064277.719 3097686.137 5670535.238 5033008.447 3146710.93 3124862.08 3265702.91 2888013.807 4982519.381 5584429.975 3340376.871 2875227.158 6031797.06 4654238.571 2357104.931 1884459.352 1901136.821 1494442.066 0 1611051.034 - - - - - 418.9665 67.4 4 419.0455_78.3 4763784.929 1033791.564 1352137.194 1832294.198 10018894.03 8698176.432 5075441.338 6725902.324 6724581.276 9667530.908 9421457.449 10317016.26 13117732.43 8257034.383 6475098.967 10408687.47 6556364.163 5406629.831 7818282.479 6093785.96 7076747.55 12789331.16 6098042.898 6409265.539 8728679.28 9258044.051 7500235.653 6766705.394 11052870.66 7433382.046 7470069.624 7872266.556 7358123.888 7515249.271 9902697.4 7085488.328 8695582.37 10541571.65 5925279.766 7294666.754 7575863.339 11150190.28 12829424.64 8804577.481 0 9520450.554 1796691.924 1946391.093 1360107.681 1421262.579 1441307.797 2066489.465 3865972.168 3758629.733 7415454.643 5824645.838 4744494.522 6570529.537 6824069.422 8636974.111 5735500.19 7367490.899 11031183.34 9126918.121 5096137.318 3911360.963 6243249.726 7883965.045 7741735.445 7908258.121 8257627.399 8399545.795 3771986.321 4017893.817 8585888.931 11724301.43 9237127.541 5944533.025 8070754.69 9975648.71 9689669.947 9634132.07 8785933.684 10721523.01 5840952.098 17738890.51 8219603.764 6106086.586 7937322.991 10914820.13 4802316.817 9279255.46 7363712.477 7273859.854 2007892.168 2086017.513 1449356.252 893106.9404 1978597.085 1378671.025 2902314.27 2713646.202 9079482.916 0 11024520.37 7158869.761 7364586.153 9624942.585 8761466.679 4551193.804 9291633.385 6247638.946 11149824.24 8354236.355 6225636.623 8470216.404 7750338.179 8018981.434 8071311.742 7784818.38 2332278.505 2421424.658 8840798.953 7872559.113 10819122.07 9312979.704 7991005.369 9019223.237 12277636.21 11383149.42 10501840.75 7612231.967 9224317.239 6476533.621 14816127.79 7895107.044 7694888.844 8139554.927 11017628.08 8529682.083 5835174.742 5853881.475 1531480.364 1255780.995 808017.8234 1964564.094 2698256.439 2684608.045 3609446.478 3673235.973 8710515.335 5526524.391 5755236.954 5470301.227 7907246.979 8706423.07 7907745.001 5925548.775 4460576.794 8177176.43 10725587.17 12120259.78 6259295.478 8055998.564 6901573.664 7363220.376 7546843.569 3684664.008 3631394.681 10101347.8 5979508.8 10092151.55 4628486.357 7585624.561 9764748.167 15851103.15 9651922.036 6544068.573 13263714.5 7721093.186 9837956.957 7937608.311 6654153.792 8687674.287 9576056.588 6984857.178 4669805.788 2702354.582 2732428.204 2160148.613 5553138.318 C11745;C18514;C18653 Succinyl sulfathiazole;Chlorophacinone;DNOC;46-Dinitro-o-cresol;24-Dinitro-6-methylphenol M+ACN+Na;M+2Na-H;2M+Na Multiple NA;NA;NA 419.0455 78.3 4;4;4 419.1124_92.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2861246.538 0 0 0 2702275.113 0 0 0 0 0 0 0 21148.77872 0 0 12240.79459 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3715866.348 0 0 0 0 0 0 847299.1088 65581.44199 0 0 0 0 0 0 0 6172796.079 0 327030.6475 356300.9617 430581.0824 0 1086553.912 379309.9901 0 0 334486.0491 0 330467.2913 317509.477 0 0 0 0 0 0 0 0 343961.6872 0 0 0 369377.1602 348036.4848 0 0 5582161.978 442091.6676 0 0 0 0 355056.877 0 0 0 0 0 0 0 0 0 0 0 729715.2499 729501.6188 0 861393.241 0 0 0 0 0 971632.9009 1304876.338 990388.8079 1390069.007 0 0 0 779774.1293 0 871995.5614 1592586.265 0 0 0 843782.2161 1969497.702 0 0 0 0 0 1383852.141 0 2443323.435 803466.118 0 0 0 0 0 0 C01185 Nicotinate D-ribonucleotide;beta-Nicotinate D-ribonucleotide;Nicotinate ribonucleotide;Nicotinic acid ribonucleotide M+2ACN+H Unique InChIKey=OGCWVIVNTBZPBW-BHRXDNSCSA-N 419.1124 92.5 4 419.1166_95.5 0 0 0 0 3745974.122 3937965.936 2216486.316 2706283.052 2385197.721 3788261.59 3703849.393 626305.1887 0 4584654.059 2996521.493 2427476.756 2065775.607 2792624.497 2906150.803 3828006.8 4940073.346 4431442.831 5355489.47 3744590.848 4144180.053 4071129.594 2033975.897 3659834.203 3394817.225 2689959.066 2969888.93 4753731.835 1883851.635 2849771.729 3525951.293 1015805.05 2075385.168 2745273.175 3091570.272 3519252.889 2514034.061 2930444.742 4777169.08 4763835.935 3363463.569 3589922.987 0 0 0 0 1198707.776 1247103.736 5650443.642 6516155.989 3290368.531 2840370.133 2967269.829 2578549.831 2948500.167 2629935.352 2070698.52 2759498.961 4372332.555 2135724.061 2610179.958 1846095.092 1814067.795 3102297.917 1776126.507 1928598.894 2558944.675 3015401.675 4808239.823 4672926.843 2682602.683 3908522.722 2810241.978 2084163.53 2405883.326 2262505.885 1730201.47 2424046.845 3473790.582 2524957.901 3182487.427 0 2433880.589 2465655.759 3582109.212 4749589.374 3422569.283 3960884.785 6756228.255 6437870.416 1624828.448 1727097.233 0 0 0 308041.2871 3507190.97 3517408.285 2956598.485 1409842.291 1183104.49 2865602.781 1970743.825 2991646.786 3824383.859 1309280.839 1857145.226 2866867.844 5204986.407 3868671.943 2218349.183 2663117.279 2226631.013 3719146.134 3561170.981 2959117.371 3424707.701 3399981.864 3178329.697 2253933.024 2056782.977 4022989.327 2757639.858 4422098.038 3963054.202 1851931.963 5407907.375 2569911.612 3388978.463 2577361.669 4300491.362 3526650.968 3246574.934 4136825.782 5240483.227 5879952.826 5514728.514 5644044.134 111793.8983 324462.088 0 0 419573.2304 0 2242730.88 2219161.848 4141671.077 1282520.309 1867164.159 1682476.555 3923780.485 4099448.475 3148442.159 2393619.763 1961544.207 2320726.944 4827189.31 5619505.18 3498098.727 3139994.593 2440552.16 3488690.255 3303286.805 2119408.845 2103024.376 5051676.466 4527816.228 3496878.985 2335975.29 3584086.312 4612526.552 5864355.285 4823199.229 2958340.273 6136372.021 4315590.053 3651320.273 3676392.05 3496759.838 4265088.092 4634390.313 3932067.336 4100870.742 341250.9036 0 0 0 C04771;C06660;C14350 L-Mimosine;Leucenol;(S)-2-Amino-3-(3-hydroxy-4-oxo-4H-pyridin-1-yl)propanoate;Clavaminic acid;Clavaminate;22-Bis(4-hydroxyphenyl)hexafluoropropane;Bisphenol AF 2M+Na;2M+Na;M+2ACN+H Multiple InChIKey=WZNJWVWKTVETCG-YFKPBYRVSA-N;NA;NA 419.1166 95.5 4;4;4 419.2614_29 0 0 0 0 0 0 527589.8401 2284359.756 3319743.97 5062777.226 2774618.609 3356193.378 4250353.855 1380144.103 2067662.541 2533052.674 1602920.475 1901910.407 3454697.035 4238710.648 2293254.838 3939002.206 0 5356925.582 0 0 5112158.492 4999517.977 2217750.542 7449423.651 3906291.514 3493689.845 0 3066300.168 3459094.826 7818276.784 5310014.194 4213889.037 3397696.57 8333717.825 3246262.244 4337757.59 2985912.471 3361471.696 0 0 0 0 0 0 0 0 0 0 2914362.956 1559152.802 0 3378589.509 3454419.253 2764146.718 2069567.29 2187601.656 3765774.501 2663452.784 2713981.898 4177606.178 2593947.84 3198823.249 4090373.293 3125386.065 4285727.44 3764566.257 0 0 2742897.975 4521310.803 3866103.426 3082715.717 2898285.413 10778579.91 2605794.563 6246949.104 3058356.897 4141876.003 2920917.405 12970880 2958031.543 3828913.215 3015400.828 3745806.147 3432366.918 4511871.282 0 0 0 0 0 0 0 0 0 0 2273905.763 4281338.937 2772748.99 2454062.66 4911208.109 5570626.633 4127130.026 3672688.384 13506562.82 1705245.291 2921287.321 3173575.719 4486521.904 3181989.471 1847932.081 3538456.125 4290208.55 2055115.079 0 0 3840783.19 3492843.89 2686940.954 3345465.963 3351626.993 3980191.21 5852059.863 4946104.352 3809533.1 3564787.877 6433534.304 4740189.898 2804937.744 2606468.521 2075377.191 3987003.99 4294984.523 4432842.545 0 0 0 0 0 0 0 0 0 0 2852397.867 4035745.261 2591861.126 3270575.656 2720094.587 2414804.126 4811624.615 3233519.968 3556663.441 2492420.515 2656452.334 3714896.645 3505132.04 12807326.36 10807854.3 3371758.863 4217821.288 0 0 4093889.241 2170305.537 2951543.404 3047485.526 4185795.667 2631129.622 4669389.418 2894664.28 5375920.993 6434086.915 2879242.873 3567414.842 3013578.555 3277258.742 2711700.269 2384736.384 0 0 0 0 0 0 C06803;C17983;C19899 Acebutolol;Istamycin KL1;Dolastatin 15;NSC 617668 M+2ACN+H;M+2ACN+H;M+2H Multiple InChIKey=GOEMGAFJFRBGGG-UHFFFAOYSA-N;NA;NA 419.2614 29 4;4;4 419.3021_27 0 0 0 0 0 0 1779129.983 1695769.559 1503649.086 2545052.952 1987129.668 2912038.542 2468561.103 2184882.364 3090179.951 3358518.341 4134947.999 2004785.142 6759301.745 6968439.008 2120447.668 2610162.326 0 3851850.605 0 0 2114901.663 5053622.378 1931469.555 15805827.99 8791681.048 2966326.698 0 3416765.209 2598837.192 2002262.005 2819408.199 2634258.215 2118603.603 1740982.624 2575591.347 3421970.945 2304843.243 1364648.22 0 0 0 0 0 0 0 0 0 0 2429229.265 2227574.991 0 2131767.48 7925900.333 5890789.861 1875613.235 2226006.131 2507737.621 5345929.983 4471772.498 2606754.526 2932951.42 2424026.121 2133687.683 2676482.372 3375996.07 2702201.325 0 0 3204960.334 2327711.272 2502803.84 4813330.542 2611750.144 9767600.659 2206626.797 5821560.687 3468446.154 1835272.824 2533611.399 1173613.674 4204909.342 2898579.844 1829778.769 2579305.095 7987899.587 8226496.09 0 0 0 0 0 0 0 0 0 0 1394748.936 2348605.027 1333676.585 3453576.942 3366884.47 3984271.751 4756931.374 1954747.944 1351638.446 2026721.795 2633339.985 2865737.823 2825012.599 4278696.299 1928025.887 3065864.099 1404069.423 5597463.315 0 0 10275060.82 9816399.273 2510388.185 2034168.325 2729361.792 4029415.784 2371117.475 9478387.687 2293653.215 1947300.783 5797575.372 3135772.806 1771020.845 1204480.685 2242671.158 6706454.283 5108808.029 1982061.578 0 0 0 0 0 0 0 0 0 0 2370438.348 3893403.342 0 5796855.697 3476801.625 4013708.411 0 0 5134262.522 5273535.425 3164083.453 1741711.2 0 5480328.734 6285292.53 3409760.22 6122810.416 0 0 3096802.548 1678167.607 5707686.543 1640337.763 4193368.609 2123167.7 2192711.786 3145594.618 6496863.769 3990756.337 4845834.095 3808973.13 3198781.233 4064622.561 5154885.969 0 0 0 0 0 0 0 - - - - - 419.3021 27 4 419.3154_186.7 3553355.593 2302881.639 2309253.768 1621866.182 1867453.17 3811226.042 4876298.868 2297822.388 2700109.108 2755144.749 1669727.665 3970165.017 2417373.806 3623497.086 2968349.512 4157826.045 3541281.478 3065029.828 5652393.365 5884078.139 2870619.689 2863335.098 5027934.978 4419886.187 3756279.781 3732347.251 4146836.793 4121681.955 2700072.562 2190177.449 3348343.908 4503400.771 6327993.246 3661476.425 3182829.417 3289710.661 2781252.962 3556192.682 1828008.015 3605601.019 3543054.758 1272500.99 2121275.743 3334679.243 1342672.276 734882.0882 4679885.049 0 2928465.009 6394659.45 4192765.27 3151412.169 1827091.703 3514820.687 3010558.364 2112858.836 3516336.639 3615925.173 2732509.526 3419568.043 3068379.319 3015583.934 2388156.561 4619790.498 0 0 4554006.02 4847743.4 4501252.923 3805016.069 5210831.141 0 0 5586245.719 2423162.516 1179764.812 0 4571938.234 3612242.869 6392468.327 0 3765643.438 0 0 2264036.08 0 3973009.088 0 3271796.028 2721191.376 1619749.054 5151525.02 2280131.919 0 2981746.614 2659227.033 4347281.925 4160542.766 4906764.268 2167297.616 3937645.977 1546163.536 0 3856961.6 0 3411468.427 2708963.597 4157909.466 3684712.832 4808980.529 2724616.04 6026818.914 2348539.41 2993960.326 3992071.392 5801705.974 4112174.965 0 0 3084193.403 3057883.045 5421040.717 2767616.586 2577870.527 3995021.041 3012628.762 3593777.436 3878785.697 1501929.628 1934237.226 2692381.47 2128162.167 3452607.753 3370819.998 3123292.69 3199060.702 3334887.191 3881133.684 2799784.953 2521271.102 2069054.017 3572676.302 5175654.674 2309169.76 5686718.941 5271900.726 5041546.108 4664347.961 3899032.736 0 3429340.859 4335883.731 4833747.81 4733602.677 2575865.519 3162132.957 5263541.015 3648169.885 5648202.574 4533647.477 2544960.282 2160971.27 1388444.737 3100787.064 3786338.13 5156360.967 4941112.305 3754610.373 3906123.549 2369598.854 2363632.764 2155193.653 2749067.711 1710376.488 1573489.221 1970849.906 1785640.143 1513991.502 2493587.728 1197440.605 2236235.892 3063385.11 4183787.735 2066250.002 2142641.603 2339501.317 2085891.9 2834649.758 3263167.945 5713268.333 1870437.043 C15221 Diisononyl phthalate M+H Unique NA 419.3154 186.7 3 419.3156_23.9 4612291.18 5230818.295 2619626.796 541698.4459 6844926.761 6090836.443 6920292.224 4830127.467 10158812.72 5485124.395 6560361.808 9026448.441 18909127.17 9090888.56 6316655.98 9973182.879 7623363.949 8105454.196 14283834.74 13722937.71 6098614.324 9939420.291 0 9257842.41 7212064.34 4235915.452 3808525.669 11758259.51 6768674.019 940373.6053 10092947.51 5630561.708 5725297.556 3733781.984 3291449.137 2520180.535 7587028.59 1084465.248 6433598.787 3531917.869 10963119.45 8378757.957 4567502.835 8392727.509 1564001.445 2953791.489 0 0 5317496.008 3426036.691 3404449.252 2868847.051 7403981.751 7994868.495 4422283.43 4779026.53 2362526.305 3958780.572 3966502.786 4185619.147 4111157.751 4443010.092 4863290.906 5306766.387 3884044.897 5817446.557 21419933.75 61809814.68 5315611.695 4208252.951 5765091.254 4943148.863 7878378.727 7539280.274 4134887.819 4646971.344 3901664.251 7711951.077 3523836.815 4970414.32 4168565.612 11595720.44 4813576.037 4449566.318 4395876.87 4021644.806 3917111.926 3730772.934 7954148.121 24161899.45 3635450.726 4893192.183 8572491.207 7460815.932 2928956.353 2684478.43 3612332.618 5984985.507 0 0 0 0 9075962.98 7519817.224 2845627.517 8120835.965 8589156.199 21539081.97 16808779.03 7171538.054 5865735.777 4700082.762 3953862.697 11482213.14 5265572.041 8261758.368 0 7691771.87 8222355.398 8233665.365 708257.4124 381691.8466 11483269.55 2603650.867 6040757.005 9286734.567 11350437.2 6228382.401 7467178.577 8821486.112 4981691.077 4864481.403 13691812.28 12931679.55 6786543.72 9706268.871 12637782.82 15959572.51 5035722.679 11980271.41 0 0 0 0 6500541.487 4537084.662 0 0 667415.6114 571961.5299 10044609.55 6482902.636 2824733.397 11452003.12 8900298.108 1122628.094 0 0 9678726.876 3753993.262 19539044.15 8131914.696 4090795.651 8708849.585 7695068.646 10170222.31 10780563.26 0 0 9384719.005 5538595.028 6660703.017 8852179.422 5234047.824 6141300.205 8577102.695 6298868.405 23661014.81 8279850.347 13991777.31 8497633.869 11108868.9 8769146.077 8771249.537 20758008.72 3263881.194 1777836.292 0 0 2401427.648 733671.1349 C15221 Diisononyl phthalate M+H Unique NA 419.3156 23.9 3 419.7047_289.3 0 155789.7464 987539.8848 1142731.589 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1240685.706 1266453.949 480882.925 328465.0998 894975.8829 1072105.652 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 664114.1015 906200.9245 227771.8978 0 1040285.808 884683.1939 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 818401.3833 830722.8982 288813.5895 281912.5439 1131553.898 1012713.638 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 982429.7623 993330.5945 273352.1926 0 - - - - - 419.7047 289.3 4 419.7894_29.7 0 1045701.466 1262786.637 3825410.927 0 0 1198048.036 1738063.845 1559990.147 1992711.409 3230578.036 1795749.082 2325692.27 1222591.53 2030112.734 1312966.705 2019729.871 2216530.701 2419013.616 0 1673014.252 2879267.409 0 4074069.38 0 0 3830182.969 4191312.236 1847904.623 11975174.21 3299821.625 3147609.011 3025219.893 1697944.181 1513380.913 13779542.93 3106054.841 2668879.815 2068478.648 3002369.172 2280552.585 2095782.489 1714139.12 2025142.973 0 0 1031623.458 1299454.956 1248913.85 6808353.946 0 0 0 0 2818554.374 1724547.452 5331891.146 3114824.826 2581119.073 1194044.713 1890372.884 1861213.893 5165845.49 5247311.678 2745463.215 3499280.189 4905930.191 1909147.429 1407735.524 2252292.423 6047446.641 3784017.466 0 0 3262753.527 0 4508992.257 1638540.808 5105675.979 5732282.456 0 3337176.307 4768850.702 2903420.51 0 0 2249179.829 2829845.063 3051461.892 1800557.354 1703991.249 3185633.6 0 0 0 0 0 0 0 0 0 0 2585334.022 0 0 2139407.364 2076072.472 5376198.945 6806958.709 2391844.233 1154312.831 2053211.135 3451860.004 4940577.338 6006537.193 1786314.981 5288845.862 7378263.069 0 3192285.319 0 0 2668605.628 2231132.203 2782214.839 0 2802071.77 3278842.328 4308302.722 3931377.556 2128607.559 4461816.22 3631890.555 6261424.252 2613300.216 2436996.383 559403.9982 2031031.968 5074409.528 2606981.805 0 0 1760966.572 0 0 0 216286.6723 0 0 0 2700392.813 3028379.896 1612133.23 1709767.195 2738550.686 1384443.632 9562801.074 13063799.44 4004764.416 3037674.763 4529569.951 3320897.034 0 0 0 2151262.414 1643725.26 0 0 2908850.574 2530193.421 1711347.864 2371477.57 2973887.363 4312491.727 3429145.603 2043310.669 3970526.631 856371.5961 1499635.087 3809327.435 2807786.083 2722779.167 625594.5971 974837.8066 0 0 2138773.009 3239628.954 1785805.141 0 - - - - - 419.7894 29.7 4 419.8174_26.5 0 0 0 0 0 0 1159565.118 3129252.504 2313449.286 1804005.161 0 3879654.964 2582154.636 1838593.869 2361154.49 2230616.48 696267.8898 2152066.308 2687250.346 3114745.849 2351388.764 2615163.148 0 0 0 0 0 0 2292192.223 0 0 0 0 0 2813465 0 0 3141495.846 0 3090693.198 1634614.983 1785916.806 2074759.694 1181865.52 0 0 0 0 0 0 0 0 0 0 2397129.204 1195246.098 0 1147635.075 3309804.103 3061770.64 2102900.342 2299099.708 3098264.774 0 2490093.574 2419382.381 0 2785041.137 2825670.863 1329171.451 2826516.027 2677315.498 0 0 1614644.137 2511173.623 0 0 1708694.336 1610843.462 1712782.162 3056858.148 1886745.005 1335341.441 2892192.108 1961507.055 2627516.713 2771491.428 1511247.905 2188249.635 1999044.924 3789509.108 0 0 0 0 0 0 0 0 0 0 1628194.134 2493146.371 569145.3882 0 1875953.192 0 0 3324903.364 2760544.679 2036706.277 1247700.638 0 0 0 0 0 2797293.249 1691346.02 0 0 1802535.745 2524771.422 2538712.649 1645148.116 0 0 0 2355516.597 839454.1886 3119832 3329124.583 0 2296869.056 2341313.722 2438176.831 2068332.106 0 2347474.18 0 0 0 0 0 0 0 0 0 0 1608309.951 2319550.427 1021651.542 2211876.381 1795209.866 2406374.078 0 0 0 0 0 0 0 0 0 2578962.739 3192778.296 0 0 2279022.493 0 2852254.116 0 1912504.53 0 0 1574097.471 2546277.789 3531654.403 2474986.339 3388526.997 0 1639775.535 1476498.222 1306101.824 0 0 0 0 0 0 - - - - - 419.8174 26.5 4 420.0496_77.2 0 0 0 0 347720.4327 763493.8907 676672.4898 190780.6802 0 539408.9023 1331704.795 0 0 0 1160848.014 884786.4178 0 403163.264 0 509792.6506 1242438.782 916042.9312 0 1108722.323 777378.3123 464769.5871 0 748777.9173 681731.8958 0 1004058.74 360523.436 0 399159.4702 0 0 0 0 253110.9713 301807.2304 545868.1191 522654.5896 434090.5742 948318.4399 503518.6106 930831.964 0 0 0 0 0 0 216672.1212 377041.0348 178064.594 455428.2566 341900.9956 978327.0952 745291.5677 1690068.256 1029833.762 292803.9524 532998.5191 1402870.613 336416.3729 667670.0206 530293.2993 265752.3219 0 484713.3258 1255389.106 593273.9205 476063.2458 475731.6931 714998.026 794375.364 859188.9869 1306394.847 935645.9364 536382.7406 710434.2567 468585.5224 0 1487931.278 675850.5902 0 473014.1726 837166.4726 872306.8902 867643.201 738155.2376 221299.0974 643247.5344 850070.532 332140.0629 0 0 0 0 0 203602.7181 314114.1939 0 477120.979 0 784189.1996 425597.0217 543131.6386 1523316.363 318113.5211 0 737913.178 1128753.648 1454384.018 1059924.82 603511.8559 813712.2624 0 783446.9009 930236.6873 0 524428.6935 852978.3209 511604.4907 909806.7403 428150.0715 1210635.56 309528.9692 233187.1623 0 1004305.996 1146983.749 1173507.446 779710.7854 0 667618.652 714328.8516 401864.9638 1006253.554 476152.4014 675446.3401 518361.9925 0 0 0 0 0 0 257994.4825 227001.5217 632501.2386 1266407.697 898644.5544 712861.635 998279.761 0 0 1570822.433 0 0 600351.0287 1138703.578 0 0 0 569403.4528 0 359518.8541 262450.5072 0 0 971674.145 0 785661.3556 0 870532.1315 1493054.467 0 251572.982 1029020.092 0 0 0 822933.9053 0 477980.7783 576719.1303 0 0 0 0 C08419;C18571;C18703 Glucoraphanin;4-Methylsulfinylbutyl glucosinolate;Oxaziclomefone;Bensulide M+H-H2O;M+2Na-H;M+Na Multiple InChIKey=GMMLNKINDDUDCF-LKOLALFWNA-M;NA;NA 420.0496 77.2 4;4;4 420.0805_89.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1078385.769 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 728641.5239 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375855.5562 2311408.838 0 0 0 261034.8667 0 0 0 0 0 0 0 0 1031563.421 0 2467467.986 313797.3559 0 0 390135.6377 0 0 150325.8178 0 0 0 0 0 0 0 0 0 0 0 770526.0263 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1947998.874 0 0 0 0 0 0 0 0 0 1262856.866 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 972084.1262 362274.0472 0 0 0 0 0 0 0 0 0 0 0 741319.6518 0 0 0 1332722.884 0 578987.8804 2260494.586 219344.9394 1141862.991 0 0 0 2240460.179 232529.8 0 0 0 0 0 C02335;C10027 beta-Alanyl-CoA;Chlorflavonin M+2H;M+ACN+H Multiple NA;NA 420.0805 89.8 4;4 420.1103_86.9 0 0 0 0 2493785.904 2485347.008 287567.0704 469061.7519 1344254.214 830706.3389 1033565.319 1063943.22 512903.4714 659511.4906 313670.0127 321153.7194 587030.1526 0 512360.2502 0 589812.7704 601442.2058 0 649706.7019 2807175.225 2666756.337 319086.5452 585421.7323 775491.2415 974414.1435 620130.2292 1009254.905 961707.8758 417783.1115 466563.516 1023294.948 1106819.761 755532.0349 210380.3443 621500.4212 0 930710.3789 711661.991 202766.6489 2627928.665 2340999.123 0 0 0 0 0 0 362830.2978 499218.2055 184599.2906 0 0 0 0 0 0 0 1238191.763 0 0 0 0 200185.3218 663175.5811 738995.2483 0 1466019.858 408410.3175 329995.4996 2551407.616 0 403223.344 0 83716.6633 987504.0748 0 372511.7409 227925.4198 1436237.039 0 0 1353590.958 677493.9879 0 1657831.69 274792.4262 1000490.115 1898389.275 2476853.758 0 0 0 0 0 0 314056.8939 301602.6585 921812.0588 0 0 0 994074.7785 0 0 3663546.524 1348232.382 0 922609.585 0 168518.8752 0 551945.0736 755241.4161 0 0 0 215303.152 0 0 1371873 649585.3225 0 0 1471814.335 0 726300.021 396373.48 1271634.541 183945.0823 0 623806.675 930994.299 0 0 0 1121242.519 1199703.731 0 0 0 0 0 0 0 0 0 0 0 0 749605.2904 1914708.874 0 0 0 1058084.178 1164354.159 1493393.187 227453.6838 0 0 900422.3101 0 0 0 0 1053495.145 0 0 645228.0568 1247471.534 2050150.476 827066.7182 0 0 402161.4173 0 1381989.88 0 612348.7577 2975925.44 684251.2486 775037.0343 0 0 0 0 C01814;C13758;C14295 Haloperidol;Bay-K-8644;BayK8644;Ritipenem acoxil hydrate;Penemac;FCTA-891 M+2Na-H;M+ACN+Na;M+ACN+H Multiple InChIKey=LNEPOXFFQSENCJ-UHFFFAOYSA-N;NA;NA 420.1103 86.9 4;4;4 420.1196_95.5 0 0 0 0 1896890.403 0 0 0 0 0 0 0 0 863030.652 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267333.8075 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 955948.321 694337.3428 0 0 189223.959 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300920.3755 405094.1274 0 0 0 0 0 0 0 0 175013.4669 0 0 0 0 0 387594.2902 0 0 0 834619.537 799641.1684 0 0 0 0 0 0 239648.677 242143.6684 0 0 0 0 0 0 508106.8734 0 0 244631.4469 0 0 0 0 0 567069.5943 0 0 760544.0921 152449 0 0 0 0 0 0 0 0 0 0 0 0 0 413971.7797 0 647596.2682 597160.6202 755747.8283 735956.542 553268.1424 0 0 0 0 0 0 144629.768 134901.6984 555998.2116 0 97281.81423 0 651938.0909 0 0 0 0 0 626689.6812 0 744311.4267 1671657.485 1513907.807 209291.103 429702.3604 678208.4662 171871.9874 0 365091.1467 0 0 0 0 1110391.139 0 403709.2099 0 752060.1284 0 0 347975.1358 0 0 259694.1928 329553.7048 0 0 0 0 C04352;C06869;C16910 (R)-4-Phosphopantothenoyl-L-cysteine;N-(R)-4-Phosphopantothenoyl-L-cysteine;Carbenicillin;Acutumine M+NH4;M+ACN+H;M+Na Multiple InChIKey=XQYALQVLCNHCFT-CBAPKCEASA-N;InChIKey=FPPNZSSZRUTDAP-UWFZAAFLSA-N;NA 420.1196 95.5 4;4;4 420.3059_28.1 0 0 0 0 0 0 3294125.565 4315053.459 4691104.131 4253122.391 4987414.837 6226045.873 5234458.28 5047912.266 4555584.341 3991822.305 4367249.186 4207081.507 4612612.576 4930998.487 4962591.41 4859464.701 3180354.55 7236324.752 0 0 4706033.848 6925270.109 4206598.92 9231886.317 5201991.552 4788358.405 3135889.615 4751301.985 4380815.867 10025248.09 5224244.231 4850721.945 3877810.134 5363651.29 4609034.572 4872051.536 4123234.712 4599630.37 0 0 0 0 0 0 0 0 0 0 5414368.038 2219579.595 2909202.398 5658156.737 4221143.972 3591505.671 4383213.705 4509308.85 5693821.747 2466578.096 4150606.943 6292327.385 5438101.09 3738823.548 5958014.309 3780027.767 8650870.967 7313453.619 0 0 5499824.408 6495188.728 6231815.036 3742530.189 5345054.185 5091346.765 3806553.862 4336967.36 7458427.195 5472285.591 6256785.425 5121966.231 4704259.827 4675936.809 4642210.328 3364076.781 3887789.417 5646172.532 0 0 0 0 0 0 0 0 0 0 4110837.777 5543457.026 3291329.245 3215624.893 5885473.694 8294919.64 10069797.79 4514832.294 5065944.976 4830122.991 4775047.755 6230468.137 5808510.069 4857429.983 4903331.34 7977317.307 4960590.705 5235168.192 0 0 6975883.162 5945639.847 3766051.922 4102428.948 4218962.917 5136878.696 4774295.825 2954563.974 4087275.63 3819972.517 5576074.291 6838234.266 4093355.663 3224195.882 4208981.26 4748335.577 4921018.006 5013164.892 0 0 0 0 0 0 0 0 0 0 5846432.827 4009853.832 3454974.95 3675816.707 4603780.426 2946848.709 5910978.612 7441866.344 7076166.952 3824423.9 5923653.081 4725933.634 0 0 0 5852607.471 6092760.941 0 0 5059809.277 4139216.122 5603347.027 4776000.147 6516508.825 5662603.155 5692577.456 5646396.337 8509601.952 5000864.24 5241890.823 5655053.694 5088341.002 4506893.831 3233882.421 2331635.567 0 0 0 0 0 0 - - - - - 420.3059 28.1 4 420.3182_15.9 2341765.844 932620.1068 511922.3781 909491.8956 2076996.393 1397044.897 1060415.988 833510.0273 1014278.399 833245.3801 2952573.243 992194.4244 3527019.498 3176163.364 900391.7069 1108315.978 1054147.122 1039621.379 1102969.072 1036639.076 1009289.139 1380764.79 1036284.873 990700.6892 1668315.713 1992987.276 901286.111 940693.2807 800146.6872 5192011.886 3094495.887 477219.154 885129.4298 800906.1844 1000305.487 15851268.1 1115308.175 889604.8948 763348.6745 2742977.848 6979766.691 4264556.153 686295.3008 707912.2675 1236558.488 1026596.261 831424.9979 752902.287 646596.2155 810959.9931 731119.6149 795327.7244 2273434.537 2610153.183 734427.5928 1142060.042 880026.3689 894602.2333 809107.6619 789679.7129 817537.3676 876462.3898 1738015.959 967903.6052 1457565.978 1918284.237 6265713.288 20061842.55 1596640.882 823588.2452 738663.6547 754009.8672 2387514.267 2138112.682 718076.7731 799349.2442 810241.4421 1674110.959 1448685.659 952268.9918 1149177.982 3030290.893 3298541.28 816956.9421 1762748.738 712582.2343 793412.0857 804096.5624 1637077.763 7894374.13 841655.1891 1890230.052 2435239.187 2328912.817 825092.4917 762773.8026 691578.2051 790418.3189 556391.5783 565551.1934 727878.4973 1707578 580765.1109 455902.9407 368233.2586 367325.2052 5334492.706 4982721.555 14198956.43 1975451.914 643363.7835 580101.1974 7226243.803 2868099.211 3698848.991 786502.4249 2735053.066 4258637.015 657986.4318 818472.3414 1468250.527 979167.9079 1814639.565 676772.7922 663386.9357 720713.3813 2269058.912 601245.738 627213.3066 622905.6852 2316891.487 309152.7756 665827.8752 630285.0559 742457.4671 704671.4111 728156.2008 3079153.81 2697555.748 4600805.099 948822.3724 1146480.54 360378.9415 541378.1222 883878.853 0 0 0 544205.9816 564206.9149 0 0 0 195047.7352 0 0 6128920.905 0 5147996.599 3047820.63 4185996.541 5628175.538 0 0 0 6068974.197 3947483.114 759233.6179 446740.5668 0 0 5718067.952 4751211.371 0 5676693.227 0 6309354.171 8937246.95 2390618.692 5161451.092 5825432.789 0 5074389.329 0 901319.5289 0 0 0 0 0 0 - - - - - 420.3182 15.9 4 420.3187_244.7 795502.3778 1047042.374 484584.7045 837578.7604 1395197.482 1284388.165 1445231.232 936729.0329 1101445.893 632388.4454 448178.2868 913159.8151 949674.6463 1430415.027 794368.6298 1271366.294 1321971.818 604835.4908 1146197.394 920499.4705 1147068.683 1140616.548 1151808.558 1306225.523 1007478.949 1017501.073 1055919.572 724509.2967 969227.9708 1560626.533 1174948.409 1253054.519 1158393.606 847083.9295 1435689.925 932445.1684 1090576.98 1583583.705 1362905.265 1014717.847 1208673.277 737261.3583 997080.1344 1077610.541 882129.6659 1298631.065 609955.7319 803299.2686 913475.2556 1584269.674 710608.607 1398572.26 1142460.171 728892.8762 819498.5873 277845.7303 1196388.773 581556.7686 960359.4898 1258597.224 1124382.864 834615.6551 1072652.473 1595292.621 924900.7442 998704.8503 1129629.528 1409686.474 1046834.777 1383913.224 1034325.773 769254.9314 960930.8414 1047552.359 910609.8292 843437.6767 821384.9976 1564759.239 957430.8039 880292.2302 1166959.416 888264.3493 1110003.057 993237.6533 758888.1569 1416117.233 1354511.687 1097770.569 1039271.832 1201460.028 1094621.688 806666.926 1039427.902 1255034.08 974975.0981 1039449.955 1249314.796 480880.0066 1190181.221 1073481.829 1319507.411 1137863.691 1009881.557 1210303.837 1279839.612 809303.85 404003.8399 1400062.214 1048410.093 933283.1191 815863.9249 1104178.533 597190.514 729627.1425 1097189.443 1416435.807 767123.7498 1173991.082 1078779.702 921024.5026 1397378.243 697311.2012 1725969.297 1144039.022 1260156.839 1063077.181 1456616.385 643045.1097 921562.4434 959010.9578 1315633.218 1125702.216 877396.8353 1537771.554 789126.452 1321663.952 986116.2943 1248194.743 1112337.461 971979.1847 1290128.646 1262560.852 563954.1175 538112.8941 717756.1364 1000695.319 1185315.201 749058.2919 1861263.694 806415.1084 923383.8695 1139901.101 1334874.089 1322279.873 980167.4605 1490537.127 925823.5825 1394547.172 1210650.053 1386697.644 1158733.037 1068613.971 0 0 0 597119.6614 1253135.718 590322.3444 886465.345 813241.6318 521473.3696 288337.2727 1231381.189 945551.9628 999421.1384 1017482.025 715318.5987 1060813.12 1115779.679 750480.4518 934807.4899 998156.6934 622981.788 1061181.51 540047.5106 1278199.146 1166998.466 1144248.58 914348.5587 1120366.262 1381906.616 - - - - - 420.3187 244.7 4 420.3188_121.6 471879.0354 346937.1221 291687.5311 618061.5505 1076170.444 105692.1355 880753.905 431737.8125 436182.9961 824091.6045 288937.4835 684920.9455 491281.2666 567254.544 469377.3382 1108571.22 470689.2637 757635.3457 403679.1258 539473.0856 343977.4205 395324.4448 750266.5581 720690.3348 571710.1235 1126552.367 494242.7008 815472.6902 365987.0422 571132.9976 606357.0268 474908.3328 486723.4591 418709.8122 767608.0585 899624.2043 857031.2431 776637.3284 503414.9167 681407.076 755260.4227 1015802.092 0 387311.9676 619293.7728 898760.4646 612737.0333 849391.869 614889.8848 680163.8381 1173310.863 1053537.822 582813.4022 683293.0609 292414.3753 545509.7964 689505.0532 671792.6775 875932.6806 586816.8127 911803.2928 820500.2132 1143351.663 698410.4269 410441.7737 380635.1408 554947.5615 708541.3484 685645.3292 810934.9292 384872.4118 365556.4859 338307.9733 428774.4378 388518.997 864378.5571 690149.4791 459130.7682 535497.2853 605930.9855 654329.8745 272805.8391 629641.3039 262939.2916 525175.5409 486273.1668 1061337.88 378312.4751 377587.8945 475266.9192 493941.1518 518463.9478 642871.3902 817661.0959 490602.8891 349911.2827 1303834.203 742880.2096 738697.6273 774726.6365 528094.7303 376206.8494 441731.4752 598313.7984 735480.4003 369449.3619 791747.2277 757810.9142 654178.9406 573715.1832 459898.7575 420213.3829 766565.2796 305037.0952 516992.0514 563339.0957 684492.2846 682794.4077 828599.5824 518450.5401 531480.4965 407148.4703 591818.4831 523204.9074 916196.2952 394144.419 731951.6879 1067944.975 1940544.439 454018.6105 480980.2082 424985.8526 264714.3926 577847.2038 439712.7495 793498.1633 481581.9558 701531.2903 520113.4607 458651.8792 582858.4373 357616.6584 301486.2229 275651.3412 976423.1706 860889.3029 510690.4215 264469.0851 456910.9502 248913.8289 868671.1341 397679.5232 423615.8223 566279.926 422866.6575 621322.6881 531952.8471 630881.2637 878605.9734 813929.9881 719430.3188 739801.6822 0 0 0 417625.5304 854125.6363 479077.888 429711.6965 434412.47 651708.9182 532091.3821 668685.5027 707775.8975 554128.8637 270600.2656 508318.851 559352.5057 244245.6717 439392.3309 982959.4458 707502.5264 742165.1826 870882.6496 239016.9859 499961.6962 590176.5332 464977.9213 684093.1452 407527.9462 1121749.278 - - - - - 420.3188 121.6 4 420.6583_56.9 1771256.413 32396490.85 19545772.7 23354016.34 4967079.402 2310059.74 920522.2701 0 0 3186963.698 1678631.728 2785556.144 2074312.354 2100977.397 2448910.52 0 2167358.529 1583821.645 1393371.127 0 0 2448285.261 1056696.875 2180585.678 0 2801063.118 394586.0692 7219352.785 2019045.145 0 6870045.729 1901110.466 2210602.075 1631138.636 0 0 4076723.836 0 1585317.792 6263284.049 1946446.067 6584170.574 1734044.006 4671176.167 3855341.527 3496503.663 24507892.55 22468024.71 29532008.77 36682881.5 24207641.65 25431623.42 2407282.308 2218066.981 3133210.449 1948902.949 1971142.096 1889449.153 1585491.049 0 1953946.966 0 0 3502126.444 2679408.14 1759398.638 1530040.927 0 3966767.764 2235337.897 1744097.024 1727160.64 1933992.134 1978574.156 3380524.983 4200441.099 3317752.271 3400906.211 2372023.182 3799458.199 4606039.706 3538345.534 5087792.523 4520799.339 3217107.327 8862901.716 3415244.8 3254335.756 3547485.853 4078690.361 1619437.69 2513450.294 6248239.311 4445398.977 23066908.75 20066090.63 34861564.93 33536246.94 27927285.48 22329704.51 789658.0544 912346.9361 4507302.326 6042086.327 3219492.99 3748535.828 1280370.647 4545164.255 9597786.718 16224253.1 2153182.703 2387245.843 1204723.487 4261302.016 5582478.944 1991118.982 2406316.969 2126620.182 2911113.233 1995399.481 850941.0118 1007514.989 3813346.06 3778625.832 1569796.409 1398651.895 1688132.262 4151245.379 3612456.475 3950299.938 2865210.727 2126702.299 3024374.513 2824748.777 4577025.19 2300287.811 3621897.416 5391195.367 2317210.976 8606991.454 3071934.363 3278094.018 23515579.49 23049878.78 31411335.35 25014858.73 25492439.38 21723331.91 419695.9185 435739.852 2846018.572 2060632.987 1271206.649 1256036.412 6638928.174 1752556.727 0 0 1877089.001 1986394.634 4032090.347 1641563.054 0 0 0 3504159.371 2086059.751 550160.4775 539068.9624 3391349.922 0 1878739.992 633720.0967 1686849.813 9760302.517 5461616.952 0 1040058.767 4374825.241 6931253.575 14330323.77 3598865.434 4185200.221 8299631.416 2068522.793 1818458.103 2159611.681 27103696.22 25319743.6 27225259.03 1977183.225 - - - - - 420.6583 56.9 4 420.8103_59.5 0 0 0 0 878464.154 5515120.932 1616396.193 4044228.155 1547351.3 3555702.05 3527784.365 3531300.67 1381178.352 2213275.46 1332338.704 4451770.399 2025877.133 2560332.894 1639636.122 0 0 2832491.161 0 3409019.189 2014706.059 0 0 0 1076810.669 0 3374843.022 3299463.532 1685715.148 1666139.856 295094.7097 0 0 1588075.598 2562474.473 1150306.276 5340252.559 1303141.631 1685962.194 1287851.315 0 0 0 0 0 0 0 0 0 0 2145755.408 0 4587918.49 2736332.11 1640131.316 0 0 1794810.082 2875749.543 0 2793245.731 0 5155874.729 0 1644235.623 1375080.255 3098667.246 484449.634 0 0 1456854.16 3827371.796 0 0 5414074.853 0 0 646212.3967 1287083.737 613937.0698 0 696129.2108 1270078.324 2883561.509 995198.2957 1174797.409 1689923.85 0 649357.0572 1590479.118 0 0 0 0 0 0 0 0 2374549.663 830834.3507 735337.9621 2183708.543 2031336.204 2573503.966 5705791.29 0 1599703.247 0 2309610.955 2108155.537 664691.8099 1217458.195 0 2691735.89 1762232.269 0 0 0 4259512.18 3525064.915 1647311.494 1048903.494 1269528.9 0 1961694.426 0 0 0 0 0 585500.3554 0 2905237.001 0 2211411.557 0 0 0 0 0 0 0 0 0 0 0 1314471.289 0 1471213.261 0 1803452.088 1160539.459 0 7118026.664 2956300.052 0 1675201.654 0 0 0 0 2069117.678 5412461.063 0 0 0 0 0 2156371.574 0 3709585.95 0 0 2756628.952 0 0 0 0 2817134.613 0 0 0 0 0 0 0 0 - - - - - 420.8103 59.5 4 420.8784_65.4 341691.4079 0 0 0 0 0 0 0 0 0 0 1797277.192 0 0 0 0 0 0 0 0 689807.6158 0 0 0 0 0 0 0 0 403656.0428 0 0 0 0 0 286163.1058 0 0 0 0 0 0 0 0 562189.432 362298.6548 0 0 0 0 0 0 410619.0994 0 0 0 0 0 0 0 1109828.839 0 0 848892.0188 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 878030.3717 994922.7707 0 0 0 667042.2384 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205942.8191 0 0 0 0 0 0 0 636076.3601 0 3272770.317 743652.2633 447929.8076 598888.4969 902456.119 2247505.421 0 0 518304.3448 213695.5551 0 0 0 0 0 840541.1287 0 0 741500.0026 572867.0234 730021.118 599365.9198 0 0 0 0 0 1538549.228 823980.3432 1671260.238 624984.7185 0 0 0 0 0 0 0 0 0 686766.2009 0 274336.6783 0 0 512184.178 0 0 1066344.944 0 0 0 543820.8609 447766.8873 600749.7002 0 0 0 1313695.531 2406466.33 626998.5181 0 0 1648212.357 1145568.275 0 0 641392.6629 0 356592.137 447243.713 0 0 0 374760.6107 0 0 0 0 0 - - - - - 420.8784 65.4 4 420.8847_64.4 131181098.7 103307484.7 109430565.8 111452430.8 198052403 197592581.1 180725250.8 189352574.7 193030882.2 223848968.6 215110152.5 208705808.2 179230013.3 206711394.3 183892957.8 222838254.1 187998615.6 180447021.5 209802026.1 184675183.6 183712581 255150025.8 140964597.7 204119977.5 194786169.4 195089660.1 185499960.7 181722674.2 216291393.3 217553068.8 203217493.1 202885919.6 194461753.1 215996286.7 211196989.9 192272700.2 184182491.9 207593694.5 182787534.5 196178928.4 212369422.6 224706336.5 230326812.7 227921972.8 191997988.1 192312182.9 106624354 108128738.6 100107323.7 106953596.4 114557100.8 110249854.3 159432694.2 161363454.9 222484121.4 201065247.2 202362936.4 211015686.7 212145446 199727377.1 212383540.9 216706126.3 254567835.2 185485920.6 206192159.1 184291769 184619211.2 199628146.5 194090164 193159201.9 198058406.8 206496092 140669562.2 139608489.1 197907093.4 218979411.9 205545318.9 180500943.1 195555196.1 209555597.7 203957407.5 213012815 205054424.2 211238310.5 206873215 200312084.2 205572970.9 201067598.1 197229056.1 215189948.2 190047513.2 191445833 172198570 170661957.2 99450873.49 100379633.6 97168406.15 97628081 116018382.5 111257471.2 139053379.3 142167329 216822617.6 196332411 193831516.4 206241704.9 204213479.5 219054173.1 218667988.9 176810822.3 211536500.9 182251491 238817515 206608274.7 185761958.8 197776566.7 201098039.2 210453814.4 204201904 214207210.7 139992766.8 140392584.9 199907189.9 199277960.4 202453147.1 204485421.2 201834670.3 201138468 228473880.9 196945448.8 215893928.6 193478471.7 202495595.8 188406593.9 215552911.5 202153543.6 194803802.5 195960428 213772479.3 198364022.8 167308584.6 169111265.1 108515161.7 106150865.8 96289227.17 105894700.5 126815234.3 127279099 151800459.8 148059293 217849219.3 182001592.4 178328716.1 179280766.4 196930120.5 201777204.9 211826002.9 205697188.1 186692562.1 195553433.5 228300987.7 236115932.5 211018511.4 209724250.7 205289884 198123142.7 196706627.3 147409726.2 148442786.7 218650946.2 203570240.8 203206923.5 163905246.1 196380549.2 221733115.2 228075199 212858406.9 188229324 166288757.7 190243291.9 205204893.2 192916796.4 216807276.5 199653357.8 215351004.4 174823695.7 173233657.2 124744415.8 123588091.2 109444351.6 162506056.7 C11510;C11744;C13034 246-Trichloroanisole;Salvarsan;Arsphenamine;Bronopol 2M+H;M+H-H2O;2M+Na Multiple InChIKey=WCVOGSZTONGSQY-UHFFFAOYSA-N;NA;NA 420.8847 64.4 4;4;4 420.9677_14 0 0 0 43082.20469 0 0 0 0 112813.9826 0 40304.23338 0 118283.2852 196244.6429 0 57580.37166 0 0 0 0 0 30074.61183 4859.930908 0 0 26293.1622 0 0 104197.5734 0 0 0 0 0 45823.56755 66106.47995 0 95167.48881 0 0 83157.47625 0 0 77347.30828 0 25664.51374 15597.79979 39665.82267 111607.9375 65431.66578 0 0 0 0 0 74395.42676 0 0 0 0 57301.30309 0 0 0 0 0 0 0 0 0 0 0 0 0 0 56662.58224 0 264950.9312 56513.07731 79076.97201 74718.74265 75201.30881 69797.80606 72217.51592 0 65876.62641 117584.582 93790.59647 66955.37789 64192.86147 0 96743.77754 50925.67432 46805.23119 0 0 43767.78162 0 18023.9641 0 0 0 47675.90681 0 47040.8979 0 206831.1757 0 58029.93279 0 0 98348.31446 89409.71885 85072.18846 128515.9219 0 105014.2787 69895.31257 70196.5243 0 78287.08362 0 50694.13389 0 0 0 103024.3262 27800.20937 0 87083.52521 80026.73921 0 115019.0295 0 109068.1121 0 87512.43117 0 105650.9169 75896.53372 55300.29057 65845.75606 0 0 49389.08671 0 7352.707567 51036.31786 0 57314.975 73988.09636 110682.0345 0 59218.73552 50107.68922 58776.86486 93995.26744 119664.5236 124859.242 88275.54706 105870.8333 95799.19859 59288.04153 140101.7151 90469.2796 0 88498.54721 0 0 108565.1491 90248.43404 0 129934.9193 74823.7185 123352.2853 71510.31694 0 103915.0035 176852.9295 0 0 80769.85046 0 86687.43409 86710.0573 55469.38843 0 0 17198.11023 21337.61781 101037.5475 C01243;C01245 1D-myo-Inositol 134-trisphosphate;D-myo-Inositol 134-trisphosphate;Inositol 134-trisphosphate;D-myo-Inositol 145-trisphosphate;1D-myo-Inositol 145-trisphosphate;Inositol 145-trisphosphate;Ins(145)P3 M+H;M+H Multiple InChIKey=MMWCIQZXVOZEGG-MLQGYMEPSA-N;InChIKey=MMWCIQZXVOZEGG-XJTPDSDZSA-N 420.9677 14 3;3 420.9695_71.1 831184.5965 972358.2777 906092.2146 292100.5324 0 0 0 0 0 452961.3213 367667.3732 0 2328552.661 793457.2287 0 0 0 0 0 727364.599 872483.5052 0 0 0 172951.1333 0 0 1053832.405 0 0 0 0 0 0 0 0 0 0 0 0 0 0 745019.8545 224141.1307 0 0 3489171.991 1144862.294 0 816748.7517 411524.4462 0 0 0 0 359522.16 0 0 0 2492784.914 0 0 0 0 0 0 671681.8931 1094475.169 572950.6239 526305.1423 0 0 0 0 388351.5164 508246.9974 0 506658.2415 688245.7232 0 0 0 407609.489 326093.3149 0 0 0 0 414551.9239 0 0 437050.3692 0 304142.7626 2942324.705 1160648.774 1031027.633 1002156.965 853163.1812 420272.9123 0 0 0 0 418755.855 0 0 0 0 0 0 1345659.619 0 0 764896.8902 0 0 0 100422.8895 0 0 0 1204425.908 0 0 0 0 0 0 1837164.079 527479.0992 0 378989.7189 0 317043.291 0 392862.9799 0 420111.8302 0 0 429518.5474 3308806.83 1800592.659 1040221.4 1679960.119 1076742.415 571765.1 0 0 516772.4518 0 0 0 273015.5827 0 1046276.831 0 0 969990.826 0 0 695690.0936 202384.0324 0 0 0 0 0 0 291014.9027 0 481602.5025 579166.6895 697120.7789 310753.7703 0 0 214717.4242 0 0 0 0 324140.5136 294646.3007 166045.2553 0 3653854.275 2164251.623 1733959.745 1007783.421 C01243;C01245 1D-myo-Inositol 134-trisphosphate;D-myo-Inositol 134-trisphosphate;Inositol 134-trisphosphate;D-myo-Inositol 145-trisphosphate;1D-myo-Inositol 145-trisphosphate;Inositol 145-trisphosphate;Ins(145)P3 M+H;M+H Multiple InChIKey=MMWCIQZXVOZEGG-MLQGYMEPSA-N;InChIKey=MMWCIQZXVOZEGG-XJTPDSDZSA-N 420.9695 71.1 3;3 420.9724_192.6 0 0 0 0 2369243.96 2658587.722 0 0 0 681901.1837 868289.3331 51984.00792 191073.184 383841.2774 0 502571.1647 0 0 0 0 684849.8019 0 728790.4237 0 2288949.227 2970670.209 0 241251.4547 557825.7842 0 0 284187.078 0 0 544493.061 245431.81 0 206304.6662 0 451692.785 0 561599.3497 818911.042 580520.3599 2077999.003 2476459.296 0 0 0 0 315988.7752 566779.0166 0 0 0 0 0 0 0 0 0 0 1139798.818 0 0 0 0 0 0 0 0 0 0 0 0 251990.4344 0 0 0 0 0 0 0 0 0 0 0 0 0 853563.2243 0 0 1982797.208 1934511.843 559455.4021 573375.2208 0 0 0 0 0 0 0 0 0 0 0 0 772647.8516 0 0 0 844425.7009 0 0 0 0 656783.1861 811066.7799 0 0 0 781904.1961 0 0 0 0 680082.663 892787.2906 530181.9105 897544.4469 0 214396.4127 0 1659019.754 0 0 0 1166688.723 824529.9199 1764865.937 1222890.883 0 115589.0088 20333.45811 0 0 0 0 0 328323.0244 0 0 0 1475087.219 1733126.826 253860.3996 0 0 105051.5585 1375502.997 650636.2807 695679.0871 743281.6676 0 0 544907.4697 0 0 1259578.744 446568.5763 751981.1805 0 951264.8197 1011296.431 895086.8145 0 786309.1522 681296.5768 0 0 407030.9209 408802.5125 1584776.747 1217919.059 571630.4916 0 0 0 792121.0882 0 C01243;C01245 1D-myo-Inositol 134-trisphosphate;D-myo-Inositol 134-trisphosphate;Inositol 134-trisphosphate;D-myo-Inositol 145-trisphosphate;1D-myo-Inositol 145-trisphosphate;Inositol 145-trisphosphate;Ins(145)P3 M+H;M+H Multiple InChIKey=MMWCIQZXVOZEGG-MLQGYMEPSA-N;InChIKey=MMWCIQZXVOZEGG-XJTPDSDZSA-N 420.9724 192.6 3;3 420.9868_69.8 2167423.012 1465699.803 1173921.182 1252188.995 162994.0006 0 0 0 0 0 0 0 1196845.92 0 0 0 0 0 0 0 0 0 164292.5406 0 224591.1158 719027.595 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1871821.387 1394294.267 1641684.898 1231112.503 1712106.296 1187326.065 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293064.9697 0 0 0 0 0 0 0 0 1396688.295 851603.4595 1208333.944 982474.1589 1310229.709 1456403.116 0 0 0 0 457818.6823 0 0 0 0 3054196.62 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 895324.4265 613285.1369 955229.8283 1172166.277 830569.4546 596766.262 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 769641.7634 1282645.406 874922.0349 2086736.921 C08001;C18736 Melarsoprol;Fomesafen M+Na;M+H-H2O Multiple NA;NA 420.9868 69.8 4;4 421.0781_117.2 0 4582150.748 4921032.699 3576390.386 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3750987.162 3316077.885 3343615.841 1952618.177 2716318.443 2497644.653 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1851480.602 2268132.418 2091690.313 1815031.568 2260360.633 2335783.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1066024.36 1027890.909 1274042.447 1514398.023 1809751.011 1538287.914 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3581037.559 3012515.312 3353974.475 0 C01621;C04078;C12252;C18440 Tolrestat;Methylmethionine sulfonium salt;Methylmethionine sulfonium chloride;Vitamin U;2-Bromo-5-hydroxy-N-2-(4-hydroxyphenyl)ethyl-4-methoxy-N-methylbenzamide;Ethoxysulfuron M+ACN+Na;2M+Na;M+ACN+H;M+Na Multiple NA;NA;NA;NA 421.0781 117.2 4;4;4;4 421.1127_96.4 0 0 0 0 846276.4067 1368513.43 610466.6904 838528.2215 589643.6358 1317839.094 960510.0255 0 0 1310586.172 878493.6016 539801.9445 569563.2828 716761.4304 462233.2383 1127439.564 1318218.552 1384897.645 1319251.926 945012.1111 661888.7459 630161.7959 637662.5425 1226580.01 748873.2419 608435.0693 627133.0862 1318358.291 395689.0584 761636.5936 804656.1607 0 557255.8202 506451.7821 872960.0108 956588.8385 613488.6448 761320.4436 1320851.591 1316681.036 1115296.932 1415697.376 0 0 0 0 0 0 1598502.932 2017226.981 774056.094 711282.1855 748388.3074 669307.6708 707169.0508 504053.2265 502533.8349 602149.2925 1042130.454 523932.5325 638743.1744 414164.8339 434559.761 736896.2968 0 504616.8173 620332.9659 845425.237 1414564.408 1363056.398 836276.7665 1061254.925 661568.7055 537263.4508 611784.2219 577818.7396 369973.9938 624440.6063 774256.8481 766274.4421 1104921.691 0 608790.6611 658272.957 1008847.958 1527102.937 885502.097 1106129.174 1954184.273 1861604.085 0 0 0 0 0 0 954159.7137 1017663.478 766856.6272 241398.6119 0 766559.1045 401529.5395 836214.8183 1058092.317 0 439672.2549 694629.8614 1577881.266 963026.7537 444558.946 662889.7856 502529.0258 1033054.764 850512.4334 737142.1452 921940.6894 927477.129 835084.1537 499983.9479 495499.4634 1128325.366 626548.3414 1169947.837 1031227.519 279932.9081 1946785.71 701908.1463 973095.2972 687240.9893 1011181.735 930592.0649 1006710.238 1213860.366 1587084.79 1950018.71 1728680.373 1573746.253 0 0 0 0 0 0 536636.6886 541942.5495 1222413.475 206681.9962 474800.0096 364672.1216 1055679.096 1205543.122 779797.7408 520259.3923 447934.906 572752.3455 1381214.957 1625834.843 848970.2094 660253.2918 0 1120159.128 873581.6758 508239.6794 515020.9277 1486361.669 1260841.652 754470.2184 535034.7854 971773.8006 1218637.865 1810729.564 1367041.874 763176.1626 1817447.791 1393740.024 947465.0262 1100223.781 1006525.688 1501251.517 1291752.897 1189849.011 1117186.125 0 0 0 0 C04437;C05619;C06565;C09955;C10660;C10697;C17097;C18837;C19269;C19473 1-(5-Phosphoribosyl)imidazole-4-acetate;5-Hydroxyferulic acid methyl ester;Deacetoxycephalosporin C;DAOC;Ochratoxin A;Dictamnine;Isodictamnine;Caulerpin;Griseophenone B;5-Nitroacenaphthene;4-Nitrobiphenyl;4-Nitro-11-biphenyl M+2ACN+H;2M+H;M+ACN+Na;M+NH4;2M+Na;2M+Na;M+Na;M+2ACN+H;2M+Na;2M+Na Multiple InChIKey=RDQUQBHPMYFYMX-XIWVQZPPSA-N;InChIKey=YFXWTVLDSKSYLW-NSCUHMNNSA-N;NA;InChIKey=RWQKHEORZBHNRI-PJJZDBKBNA-N;NA;NA;NA;NA;NA;NA 421.1127 96.4 4;4;4;4;4;4;4;4;4;4 421.2309_271.6 904325.0644 1446479.821 1655297.876 1692192.518 1216291.371 1923778.316 1760585.334 1247725.431 765012.3178 1759458.789 1462206.366 1229695.734 652479.8995 488930.0409 1383353.486 1475951.796 1606761.001 1031567.268 1301131.217 1547086.027 1282965.679 1025157.847 1055710.989 1193945.496 916452.1105 1046200.057 1977916.005 1176182.212 1238726.538 596827.757 505443.2349 1497514.827 302312.651 1520435.099 1313746.296 1202404.538 1164129.527 1514623.497 1296285.142 1477282.688 1497307.259 1340837.244 496669.1825 725206.752 917227.3421 1008540.43 1277470.845 1776303.681 1934600.233 1801273.524 1894716.967 980852.0757 2210056.95 1355116.871 1409772.575 1433625.105 1514101.132 1388347.728 1416400.069 1131926.258 784547.9511 2038992.446 690397.4366 1055827.92 561466.6599 296130.8316 442183.2526 321917.8022 833925.0804 1217723.106 886563.7046 1207254.155 1330076.994 1113047.312 1497272.248 1617947.192 655168.0285 1579812.789 901527.0775 792237.1636 1281177.916 1385407.528 1408075.678 1365484.282 890098.3188 1830351.636 1386936.921 1167790.473 1911716.319 863426.3976 1152810.795 1191978.752 1125945.059 1655051.376 2173383.012 1772854.677 1839124.802 1174753.584 1845633.599 1606196.885 1100875.528 1385504.881 1570025.35 1317473.31 1662313.352 1526690.661 1006181.529 962418.1888 1138891.824 1591221.526 520326.4728 1203421.647 1035889.981 1168579.451 874960.2317 1335982.348 1357114.313 1138301.431 995927.5764 1679936.628 1779001.824 1284161.414 1177624.851 1367407.139 1868227.836 963913.7811 946490.7738 1336568.923 0 0 1445710.017 1162415.556 770297.2371 1890374.332 1661565.729 1989172.967 1710477.044 1518167.972 1536589.892 1682266.614 1061430.976 1185085.805 1077911.645 1190263.629 1187483.473 968612.4559 1493912.143 679202.9228 737544.1429 873270.9879 787443.9179 1058128.014 1257682.322 1011041.262 1010377.198 1587609.231 1266856.036 1361680.708 1289388.386 1321287.866 2332143.87 1816247.96 1346719.429 1024885.476 891772.1299 836805.8591 1203780.861 2414671.661 985979.2267 1251324.347 1169106.701 1504474.044 1505935.187 472349.3447 773915.6174 1296211.24 1171498.28 1520283.981 1141249.627 1005973.748 1309627.223 1259101.05 1080088.937 1833411.813 1658534.064 1401418.309 1756039.762 1303587.536 713576.0989 1600415.782 869925.5601 C05427;C08503;C11717;C14538 Phytyl diphosphate;Pinolidoxin;D1927;Trimethylolpropane trimethacrylate;2-Ethyl-2(hydroxymethyl)-13-propanediol trimethacrylate;TMPT M+H-2H2O;M+2ACN+H;M+H-2H2O;M+2ACN+H Multiple NA;NA;NA;NA 421.2309 271.6 4;4;4;4 421.2323_87.8 2939186.847 1521865.936 1633977.876 1857578.321 3000981.554 2109341.799 2586247.168 2415220.843 2709488.397 2921860.587 2970782.503 1985885.37 1300955.613 2077978.094 2330049.552 1273348.233 1723304.965 2900865.371 1553378.348 3158661.906 2315152.082 2023643.72 2115981.281 2530836.023 2034276.117 1120685.248 2712464.077 1733111.358 1446169.347 861788.7476 888389.9733 2429522.971 1148611.948 1317898.894 2244474.149 968458.848 1509883.065 2606980.022 1915316.97 2411845.949 2147776.673 2296126.391 1949013.076 1886681.788 1450127.47 1504932.19 1585811.864 1203717.432 709547.657 1847288.975 2292769.434 1978970.833 1126363.124 2285787.762 2560268.566 1957267.601 2479218.461 2654490.352 2563250.883 2125243.892 1912077.142 1769196.484 1920365.835 2185995.08 1692469.164 2298051.485 1142205.476 2524535.479 1055492.502 2064220.962 1750407.92 2375541.963 2374488.821 2357944.881 2453554.261 2677964.086 2228365.125 1485671.622 2158439.329 1338826.766 2164219.636 2585440.59 2033020.832 2045785.472 1536390.599 1595951.064 1651589.327 1913150.047 2459525.357 3082211.825 2607820.327 2505099.295 1891774.805 2584447.118 1896283.437 2163119.747 1807399.95 2073222.707 2243522.372 1609374.142 2258503.495 2768718.281 2013944.997 2002869.149 2013793.035 2435743.142 1745822.916 1790448.376 1943594.085 1326835.314 1906048.473 2173880.994 1383548.947 944041.5418 1559970.947 1393293.425 1663751.262 2722434.09 2096430.578 2455281.24 2176992.06 1495528.036 2138379.689 2578967.84 2418169.59 2769341.25 2690590.65 1549687.797 1277570.095 2347372.998 2202579.537 1645002.082 1140115.044 2546915.925 1972459.332 2540654.857 1917953.876 1245781.278 2404196.255 2407859.223 2844598.801 2710176.566 1705586.592 1202933.246 1710379.447 1260636.727 1155256.384 483036.9969 1520303.185 1192189.661 1306432.994 1933530.243 1759436.327 1559183.689 1400685.996 2109131.171 2452882.331 2068153.505 2203697.079 1311714.435 3025836.85 3235232.789 2493293.238 447510.2636 2954733.533 2258417.689 2498918.262 2320230.071 1595137.6 2411454.863 2241403.035 2096591.534 1271575.788 2714873.343 2369903.92 2333231.398 2736575.071 1106672.722 2187785.649 2088019.593 2027941.999 1527446.341 2538745.538 1518013.141 2326314.485 1264047.251 1928264.907 1655770.833 1554404.584 1616068.566 2788934.314 C08503;C14538 Pinolidoxin;Trimethylolpropane trimethacrylate;2-Ethyl-2(hydroxymethyl)-13-propanediol trimethacrylate;TMPT M+2ACN+H;M+2ACN+H Multiple NA;NA 421.2323 87.8 4;4 421.2404_30.9 0 0 0 0 0 0 0 1759282.24 2688360.419 1322196.912 1292951.454 4004471.98 5368613.093 2173100.544 4834770.313 3381830.997 691278.5796 3039326.259 1286484.356 0 0 2503851.168 0 1584890.098 0 0 5952728.23 1650072.997 6892077.538 0 718546.1294 2948990.973 0 2458503.685 0 0 4232157.217 1752046.601 1523144.843 3897448.987 990600.625 2664710.241 874283.6093 2799013.749 0 0 0 0 0 0 0 0 0 0 8660173.123 2090280.618 0 2455787.194 5641369.682 3446931.781 0 1290066.534 0 3901206.643 1907022.487 1478195.988 1395752.526 1108240.35 1610678.929 1682170.874 2686140.664 1001098.779 0 0 1629322.035 2300943.121 1440761.751 1088221.91 4610567.625 3863364.428 4601534.98 3991547.112 1748525.052 3444653.753 2069195.618 0 866415.1984 1681443.214 706644.7477 1252682.158 568172.5051 3896757.582 0 0 0 0 0 0 0 0 0 0 1374923.229 1437453.976 1459265.671 1196632.007 1406949.912 2304202.493 2003089.325 2345832.854 3450374.746 0 1875041.174 1755695.157 1034677.975 2091278.696 1869863.119 1885600.538 9893734.338 1780577.161 0 0 3108847.182 3250376.34 1145611.428 0 1307132.105 8038835.021 2725296.288 0 2137273.215 1841774.563 1571399.777 2167186.161 2240311.331 2793033.936 3284821.859 1638975.667 1657348.711 2192683.914 0 0 0 0 0 0 0 0 0 0 653597.4205 1060981.943 1387010.956 4764396.515 184920.5659 6501821.05 0 2092169.172 1110921.083 3431598.972 1278559.455 1236981.612 0 0 6822440.645 1414303.203 7863531.907 0 0 2211070.496 1712671.592 1750767.218 874759.1925 0 1514651.481 4839634.012 1635484.029 2100148.544 5578434.735 769233.3202 3154589.641 970468.4683 1378054.539 957741.698 484426.2644 0 0 0 0 0 0 C00915;C14880 Benzyl viologen;16alpha17-Dihydroxypregn-4-ene-320-dione cyclic acetal with 2-furyl methyl ketone M+2ACN+H;M+H-H2O Multiple NA;NA 421.2404 30.9 4;4 421.2535_68.6 0 55008.41251 2993994.88 1306114.533 0 0 1386912.968 925193.0428 552310.9103 537422.4076 576847.9366 502441.6057 541426.4707 520903.7908 1195952.715 449995.3496 1097422.599 1393952.928 649223.4805 957489.1077 589593.6771 259928.2316 837156.5963 772136.752 1179188.438 649047.1388 857930.2681 399738.3216 232861.4814 1333607.855 877158.7592 1296543.325 976296.359 1015566.875 754936.001 0 811208.074 794692.5041 1513006.866 963116.8101 1031442.968 413842.6175 431513.3594 321246.8028 0 0 2281555.785 1730448.856 2569024.126 592248.2519 518718.3866 2974316.959 399436.7132 290265.602 982471.1526 1112851.335 1692755.531 1005042.857 740054.7386 589805.3085 909378.422 405620.5421 414779.4296 1940859.931 642210.9869 1570820.387 833296.4232 957761.2648 632723.4071 817280.6167 835851.9222 758288.7511 230148.1801 268983.2389 662900.2828 568284.3724 587701.1539 970937.0048 557067.6987 737417.3469 960155.2221 1049709.495 1155910.408 514003.0161 623867.7842 358604.4463 873018.8392 1511959.774 768922.0799 375520.324 765939.5426 590503.8265 287931.8488 321631.9776 1268033.394 2834208.755 194936.5899 366067.5872 2659757.608 2222039.131 347916.0977 340348.1997 589443.3821 857842.1462 794052.2101 929017.2286 826763.5951 788692.4645 595453.5258 389774.6693 705827.3864 625263.2914 454634.0518 1108647.861 733298.6291 543211.2836 867105.4442 657735.7606 878588.8258 913943.7078 315153.7867 326093.8604 568172.8919 643782.3214 715533.0133 543844.5124 597672.7364 499667.2062 399330.8647 591503.1215 611364.5613 579605.0565 487586.8261 1687521.924 490497.4665 699395.8662 966265.9766 726137.5572 422150.8155 753726.9483 374542.5504 369873.9436 3617838.477 3319580.185 990276.5778 1260250.45 3357407.477 1891298.016 336751.8277 319875.0974 652832.6678 932580.3372 744859.1106 791616.4732 551821.8352 513884.1538 707393.8011 759892.0365 658012.5989 634354.2237 431815.7463 629540.847 0 0 0 2837153.193 626177.217 370999.7249 304837.1992 590741.7084 423530.902 562225.2054 875713.283 747976.2992 480603.9974 499355.2984 683566.0557 763588.6576 455207.1692 553942.3811 723927.751 577416.6245 668237.2758 752725.0356 645879.7881 822989.1171 408975.0096 2104395.56 2080990.152 568419.8039 442315.7663 - - - - - 421.2535 68.6 4 421.2949_29.6 0 0 0 0 0 0 2888503.961 3693361.984 4256586.493 3649644.766 5122882.205 3861211.095 3923927.308 4029495.11 2973494.464 2816580.091 2495215.324 3266492.102 4875609.144 3374474.584 4601418.82 3649931.73 0 7935307.367 0 0 4904831.037 6058872.381 3717446.1 6687145.873 4423477.756 6236155.099 4706288.017 3682376.262 5088398.833 13390816.64 3865769.929 3383336.212 3078931.6 5565188.545 4603731.252 3840895.407 2949817.949 4373912.035 0 0 0 0 0 0 0 0 0 0 3640729.551 1589864.223 1969689.464 5479048.926 2018797.425 3879363.533 3982793.053 4640962.046 6900624.204 3732668.362 4251981.06 6209200.213 5698439.926 4177523.098 5242702.267 4350859.535 9017266.18 7101795.44 0 0 3675865.791 5377966.393 7362526.991 4345116.073 4390490.717 5991282.369 3936840.456 4645948.114 7734932.573 3390410.503 5275709.253 3461489.133 4064362.329 5049767.082 4777098.89 3033003.644 3957006.024 4120125.654 0 0 0 0 0 0 0 0 0 400467.5524 3702334.517 4448662.672 2319932.998 4284274.879 4729558.848 7637218.894 9273872.771 3556247.315 4642698.534 3802718.108 4764470.579 6250102.611 7021276.31 4101918.386 5865677.858 8736545.246 3819693.051 4945936.711 0 0 4415571.235 4286827.248 3691438.922 0 3958529.394 4623977.015 4564454.618 2807980.151 2757260.84 2590661.186 4430404.205 6880059.926 3031012.745 3882101.942 3043389.723 3759667.392 5086553.138 5210845 0 0 0 0 0 0 0 0 0 0 6041315.523 4071765.156 3155407.924 2386750.749 4362099.44 1849554.908 7237302.898 8693886.436 5912548.255 2483700.763 7845378.352 5020592.304 0 2928448.345 5399785.208 4751657.199 4755669.632 0 0 5055356.34 3352597.17 5634316.223 5448818.864 5836338.456 6953575.763 2579310.439 5771662.63 7816065.302 4753510.492 3977790.285 3461504.476 4570023.639 5611676.497 2543626.234 1708669.983 0 0 0 0 0 0 C11307 Cetylpyridinium chloride M+ACN+Na Unique NA 421.2949 29.6 4 421.3172_27.7 10238296.29 9098596.615 0 0 2436351.501 0 8320466.177 8925892.545 9402981.9 3977688.474 4539969.082 9815583.976 7178970.014 3519474.205 8492029.637 8116910 6910498.676 12505187.42 7242900.435 6469603.837 8425071.647 14455318.33 11125822.03 11303213.85 1946060.467 1570359.828 13174957.42 6545584.631 15176321.66 0 7477481.705 9396894.977 14029157.9 13601222.38 6340036.97 0 17845171.62 14394998 16650184.13 10980190.64 11036162.46 16658187.35 27203709.2 15154984.42 5595544.148 6681458.475 0 0 10254451.88 2232265.83 0 0 2352302.391 3283089.974 7137674.567 11483879.75 9506663.266 7567905.242 6641905.644 10024718.08 7527309.474 8860397.646 5559905.841 15548711.58 23735342.9 8675833.107 10111581.59 7720207.464 11551941.88 11015420.29 21615118.27 11365358.59 3599637.89 3346874.909 21877530.78 7490385.712 6887246.938 22964911.41 7731489.938 19936014.06 7986598.816 11116740.09 21451094.29 10688044.37 6232656.355 18463749.48 10091180.95 15591497.89 9445227.571 14227234.32 14886106.98 14623095.46 6440341.905 6501719.987 0 0 2030226.79 2491287.537 0 0 803007.6048 833434.9271 10188473.06 14765704.31 10698359.85 13585113.91 9536833.534 10238529.35 14729491.82 17548933.86 10913166.73 11515564.42 15011707.29 14177985.22 6566764.801 11924583.52 12169482.64 8500748.407 14209490.52 12743082.77 987345.5712 1127186.12 11672026.89 9495068.866 10243556.5 17704709.58 11784019.86 12168294.72 10781544.21 10468721.95 14783880.07 13040973.08 13713324.78 9069157.036 19028864.28 10061595.84 34365598.33 8281163.939 12464586.98 10530226.11 6925330.289 5839283.992 0 0 2860076.038 1299407.774 0 0 10440965.84 9807848.063 7802199.769 13653521.44 7337623.696 12231527.71 10086733.67 12998012.84 0 0 5633965.583 8955637.139 8247790.675 11010292.21 8772435.772 4146004.791 10260051.16 8759146.647 11502324.17 12971179.74 11156718.01 8455510.588 12304326.17 4309368.347 9079489.784 24577910.22 5483654.329 16167532.64 7793980.621 3128983.971 22098582.72 18345538.44 8072752.323 12891252.01 22906047.02 25216084.45 9900424.924 5758737.658 6203751.667 0 11658566.24 1826543.609 6660009.847 C14915;C17995 3-(24-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol;Istamycin C M+2ACN+H;M+NH4 Multiple NA;NA 421.3172 27.7 4;4 421.3287_79.9 748532.4287 741895.7634 2019367.323 890109.9118 1187342.775 1443433.736 943153.0571 963132.8398 878279.322 1769346.948 1533578.072 2377368.325 1266564.038 2384240.16 2450838.234 1770544.57 2179858.466 1562970.131 1437321.336 1571973.779 799546.8548 830432.9851 1312595.631 1646375.14 945841.29 1470258.39 654291.1468 1773958.355 2557094.955 1391447.197 2414404.343 1418916.082 1668321.353 1927415.163 1912004.108 2803355.206 1208430.495 1595712.532 1946292.776 1474923.435 2739687.456 2686602.497 3273806.649 3422146.53 2616309.904 1520290.322 1585659.774 935962.1347 470813.9103 1171447.742 2278338.849 1123710.386 1746731.786 1852945.146 2897329.717 3171303.743 3751228.982 2279470.26 2137199.439 2236021.323 2037182.247 2701602.5 1325708.765 0 1179118.341 1119189.524 1283569.157 1609116.317 1053834.755 953333.5475 605491.6215 1168608.31 676598.718 1229424.043 1453298.217 645318.2838 1561734.799 1698934.74 1873311.309 1273142.346 2377826.494 1322963.075 1624253.196 993424.7923 1505063.428 1364683.712 1057707.839 2136532.913 1355757.541 1527482.163 1758979.109 2070574.559 1596368.143 1277914.398 1287272.165 1092534.407 1026862.828 1058520.149 152362.3776 1860407.753 1570136.003 1380198.609 1170738.081 1873376.71 1332163.11 489300.2112 1337361.974 1692158.209 1488286.137 1688646.639 1023252.162 1872802.595 1765790.374 1682579.956 1857901.389 2647262.005 1787584.587 953183.3371 2267863.43 789002.3545 1237727.434 1579189.697 2573826.046 2280897.251 2022010.859 2487357.072 1982458.564 2149011.548 1111744.842 2517278.335 2041405.472 2371488.573 1479495.932 1837930.647 1135279.529 2242239.367 1341635.001 2227883.672 1792674.267 1410395.448 1008999.605 2538826.383 2006173.745 1024787.164 1898755.817 1200391.509 1638111.431 910624.7197 1888940.195 1012270.087 1271522.974 1313362.601 942353.394 1119224.122 2042437.416 2488853.03 1470973.462 814188.687 1331055.324 2219172.36 1861780.814 932553.5016 3267733.206 4270410.957 0 1260646.828 1279484.457 1184361.921 1716531.53 2977066.046 1964376.979 1735909.26 808944.4186 1693958.454 810268.8516 1803756.375 1607558.646 1073086.772 2058859.777 1475974.411 690410.1009 1049187.137 1671385.985 2159042.497 2422469.778 2684092.063 2111441.587 1035512.063 1307925.439 1554207.389 1501727.341 C15636 6-Ethylchenodeoxycholic acid;6-ECDCA;6-Ethyl-CDCA;6alpha-Ethyl-chenodeoxycholic acid M+H Unique NA 421.3287 79.9 3 421.3288_252.4 853880.3216 398620.661 413933.2571 522254.5475 622536.9327 728835.2318 955518.9325 564025.2101 1119017.478 1003799.031 870743.8031 677224.1821 1112341.83 881314.5638 275498.5157 1003394.688 1096218.312 941245.1612 929659.5486 725782.046 555637.5795 858336.4002 524054.1115 677016.7368 730726.8517 457836.547 633799.3909 902219.8725 1139442.37 1314994.798 983603.6388 1214042.131 1095268.347 823593.3069 597171.0704 1089229.419 730564.1558 653917.1106 802710.6925 901263.1949 907602.2631 817623.7406 1398134.019 1173488.652 843044.9003 1099650.589 351509.1608 576450.1931 843861.896 339917.3312 629037.4574 800703.5166 987940.3586 634246.5658 1256402.027 1621343.957 1306669.714 1043768.931 805284.9667 1038725.276 884475.7854 1629409.214 672283.2651 0 522505.7451 553130.8398 744992.2028 818529.9227 196806.8779 847223.8487 695254.6476 811593.0463 886838.0423 789473.9737 590395.2993 813669.5555 890220.3387 743775.5931 974995.1911 765901.1169 927745.5003 1104412.713 1055078.165 917476.7982 941867.2425 746869.4855 785243.9211 844446.8213 858527.0106 901348.5607 718680.2665 499161.5244 381687.345 725504.0581 496318.4676 640021.4774 717434.4369 795795.856 522995.1972 268756.6093 576282.2826 959442.0613 751927.0397 601446.1448 988426.9582 486492.525 693683.1433 990771.0461 445598.3785 1407548.129 722348.3752 1043657.183 1033223.787 755616.8549 791319.4536 1122810.519 887720.844 0 493622.4743 895487.9362 962518.9729 796017.8354 1026083.814 1007126.809 1000217.017 1178873.987 943135.5054 1264341.89 1243453.956 836896.3085 1298845.107 791108.0447 1081661.953 963717.2607 1028630.745 1058688.725 809738.0944 586174.0347 711549.0226 1000430.613 558174.741 901732.1548 1020511.912 612193.7387 535431.8758 805580.0775 256469.7208 404404.6527 971324.6754 377574.2827 587392.4047 758284.3523 555434.5321 653090.8678 601816.4247 955253.9472 1410053.337 1341610.165 760385.4959 829354.9018 870584.4831 957376.9809 786567.3395 571462.9397 0 976339.226 676734.3524 884628.2016 463360.7183 1046792.187 1027413.157 977502.604 1060115.872 908566.179 621963.9378 970317.1538 1093869.888 989199.4276 920821.9261 714949.8331 665694.2274 853873.4008 1550809.24 1026351.057 1365948.583 751567.9308 640642.4891 729635.0731 694885.7936 636445.1635 960882.5839 C15636 6-Ethylchenodeoxycholic acid;6-ECDCA;6-Ethyl-CDCA;6alpha-Ethyl-chenodeoxycholic acid M+H Unique NA 421.3288 252.4 3 421.7968_30.2 0 0 0 0 0 0 0 0 0 0 1599494.292 2052669.237 0 3898451.55 0 0 0 3846307.224 1703500.825 1817173.297 0 0 0 2540464.825 0 0 1089257.101 2179048.557 0 7223010.254 3791412.766 2215270.165 0 2425327.445 0 4781717.786 0 0 1708619.681 2974339.262 1186300.263 0 1785842.961 0 0 0 0 0 0 0 0 0 0 0 1479831.773 1466741.179 0 3097665.881 0 2018713.216 1825758.396 1705419.494 3144448.979 1564726.721 2425901.606 2445131.293 2938182.842 4071493.492 2218021.613 2194364.657 2998480.275 2767426.927 0 0 2258997.125 1885477.633 2735807.091 2095156.794 2800873.922 9373397.977 2470093.363 1779586.879 2119697.315 7549796.002 2589628.624 0 1080844.185 2026081.881 1905398.996 2770667.453 3690126.457 7298250.851 0 0 0 0 0 0 0 0 0 0 4929361.4 2882432.94 0 753029.0883 1554987.094 3446715.884 4077816.711 0 0 1360686.965 0 1879262.833 2984748.875 2143291.694 2075716.321 2985326.377 0 4598481.45 0 0 0 6327947.486 4113607.846 4043615.149 2244780.84 0 0 0 0 2075079.626 0 3119578.144 0 1353127.711 0 2633908.069 1100103.142 1486531.514 0 0 0 0 0 0 0 0 0 0 2326076.717 1039468.53 2209698.469 2095542.662 2959255.474 0 3212748.343 6919523.751 3063052.29 924372.2511 2994079.29 3864437.689 0 0 0 2404181.077 4679798.093 0 0 1825129.857 729125.143 2517326.608 2124212.862 9267919.545 3011698.311 0 2807285.149 4074911.256 0 1010544.194 2017646.042 2321760.575 3134373.545 903355.1985 0 0 0 0 0 0 0 - - - - - 421.7968 30.2 4 421.8869_65.8 6931109.617 4465874.3 5385658.724 5724073.713 11507827.7 10757112.96 9204789.186 10251195.42 11080748.84 11906673.58 11658580.95 11567909.56 9904392.27 10991962.06 9942860.398 11919665.05 9890671.188 8477467.212 11400033.61 9801802.89 10022534.25 13776907.24 7617485.417 9859110.294 10591161.61 10334851.51 9678599.562 10366161.91 11746874.87 11368681.98 10104941.95 11501584.8 11009956.48 11409923.94 11602902.99 9328135.563 10104340.71 11506404.09 9557328.01 10387458.31 11698703.19 12164480.06 12431287.03 12619432.42 10369574.77 9188227.127 5303095.484 5547806.488 6879978.902 3627033.761 5891836.563 5709425.061 9382034.001 8648991.39 12001447.01 10683529.61 10800263.35 11060451.83 11239689.34 9937963.81 11267731.35 10928490.86 13831008.09 9943654.774 10668510.35 9695801.363 10039910.66 10359910.7 10911319.37 10864502.34 9456743.933 10313408.25 8000858.97 7417441.761 10352985.82 11983343.98 11071234.92 9423923.693 10453536.75 11529026.59 11269622.64 11788861.48 11317187.97 11233886.9 10526828.82 10706618.49 11396393.96 11575126.33 10842797.53 11850762.21 10279707.68 10832018.98 9369443.23 8916347.223 6535265.297 5026878.611 5398050.649 4451640.119 5302227.921 7603186.991 7388982.105 7726313.802 11992758.96 10351267.89 10639509.25 11250199.64 10841421.69 11875701.47 12432752.76 9585463.797 12075374.75 9495574.379 12461243.36 10818072.82 9470456.411 10005469.99 10723049.9 11233294.64 10087097.52 11220855.42 6752393.317 7975370.964 10399155.86 10274343.33 10309091.5 11100637.43 10675699.31 10941979.67 13033312.75 10987424.58 11656194.79 11036269.51 11083841.63 10275622.79 11995895.58 10008791.34 10953203.23 10302136.46 11315847.02 11090488.25 8605582.804 9406910.41 4389741.095 7174863.325 4071064.702 6390986.085 7613685.791 7329890.573 9096412.851 8292706.521 11883805.97 9684143.694 8894995.548 9752704.236 11268539.22 10864463.02 10694249.93 10438093.97 10104852.41 10571694.24 11910230.66 12100186.41 11473249.32 11028063.47 10953797.83 10358326.92 7658523.532 8364087.015 8156091.327 11796383.26 10913435 10929329.71 8159528.321 7835736.175 11243771.89 12548826.38 11313266.11 9975716.835 9553620.221 7231386.633 10450664.03 7325060.877 11541871.74 11058104.2 12062279.74 10033797.26 9189610.644 10242677.36 7419989.033 7750822.196 9000161.988 C08039 Hexachlorophene M+NH4 Unique InChIKey=ACGUYXCXAPNIKK-UHFFFAOYSA-N 421.8869 65.8 4 421.9365_195.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 481742.1425 0 408578.2497 702898.5677 0 0 0 0 0 0 0 354270.2431 0 0 0 0 0 0 0 0 0 0 0 0 473186.6886 0 0 0 490267.9579 614036.769 453428.0596 412677.2441 341418.6687 536884.5293 0 0 0 579136.8246 390888.1135 0 0 0 0 301923.1174 0 0 592569.1034 473395.6926 340399.0766 0 0 948724.0913 0 0 0 0 0 0 0 0 290469.3473 304953.5387 0 262823.4906 0 584063.6567 578861.7514 0 0 0 439313.965 0 0 0 0 0 593918.7745 555282.8136 394355.8122 338277.113 0 0 693995.3366 596787.8841 0 594972.9889 0 664151.4591 0 0 0 0 0 553396.8947 0 693186.2235 0 711430.0286 0 0 0 0 - - - - - 421.9365 195.9 4 422.0649_65.2 0 0 0 0 4377101.668 5697568.487 783710.0481 308987.2869 2954193.754 2918993.088 2856863.862 6469669.055 6572461.299 1189677.294 1321804.693 2271059.88 1673509.129 518582.2984 2803924.398 230066.158 1862411.08 2224930.293 1798675.958 4603920.982 4613883.048 7787195.386 2557335.02 4557048.331 1685253.65 5266552.412 3805411.128 5193784.125 5231798.483 2582040.852 1883029.356 6673012.262 8434597.793 2445450.851 859767.1604 4924052.076 1826895.251 4554154.513 1927617.992 2798985.818 5633972.531 6580416.557 0 0 0 0 0 0 1281308.936 1541963.249 2132028.052 975240.1182 1286522.465 1792577.93 2517230.886 3820577.86 1799806.7 2742427.243 8776856.518 1856914.844 1477527.447 1295258.941 895720.0322 3467085.166 3462626.619 4346188.8 1243254.15 8844754.76 1163697.037 1066303.027 8466680.454 3114624.702 3669875 1254388.777 2037984.5 5750076.595 2209229.911 2172443.963 5720117.543 6790561.205 1014505.495 5927491.001 4236001.19 2352482.745 1903948.134 6267796.8 1270064.132 3356606.762 6902993.441 6860238.532 0 0 0 1974658.743 0 0 1531572.99 1586593.121 3978589.967 2194218.025 3545451.605 1264232.417 2816019.693 1496698.802 1748269.242 11858354.03 8571205.249 1296431.722 6706152.111 2239467.592 2501248.948 1607044.45 2256647.268 3134931.174 2097643.648 1801432.328 1306998.972 1270454.545 1748253.749 2440704.161 6341092.781 3693972.292 1897218.959 2767524.99 7939255.828 5223576.924 3356079.804 3606685.82 7194452.72 1531915.321 6025306.367 1823854.812 1699921.721 1640564.214 1342814.047 2121192.931 5344376.606 4986815.769 0 0 0 0 0 0 748833.472 896689.8115 2345500.624 709404.3593 1202496.422 1495881.098 4504569.965 2245034.239 2891904.827 1857138.605 1892538.002 7237921.375 5574612.442 5852615.223 3526194.075 2078589.004 1593240.583 7406983.583 1085394.428 663772.4007 561781.0845 4033511.396 3011189.773 1363881.848 535512.7631 5472012.211 4584771.429 8473795.261 4787166.426 1391369.51 5695951.53 2389212.915 3719476.883 4242970.483 3153469.557 2802888.832 6850163.237 5890914.898 6040165.848 0 0 0 0 C08409 Glucoerucin;4-Methylthiobutyl glucosinolate M+H Unique InChIKey=GKUMMDFLKGFCKH-MDWZMJQENA-N 422.0649 65.2 3 422.1353_105.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 97776.89992 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 578642.1331 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 921286.9446 0 0 0 0 0 0 0 0 0 223427.1609 0 0 0 0 0 374271.108 0 0 0 775200.0884 231514.3435 0 0 0 0 193685.9064 0 0 0 186712.0796 0 405655.0961 711647.5389 0 324573.1159 1280268.502 739841.9056 886725.7992 297262.9656 650423.57 0 720133.0314 0 2988934.879 274069.9932 424309.536 479827.8013 605426.6031 680386.3696 0 0 0 0 0 0 0 0 540106.789 0 0 0 224457.3112 610006.619 0 0 0 0 1084955.634 1526085.092 1037975.824 587900.54 262331.0993 755041.6871 0 0 0 1133985.773 1016570.755 173509.4328 0 660026.7882 1449034.624 1542279.848 944515.1938 0 1050977.555 557328.3832 1008678.954 441572.6185 0 0 508058.161 396457.8472 313542.0657 0 0 0 0 - - - - - 422.1353 105.8 4 422.29_13.9 1958755.15 1168093.382 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 935304.0115 0 397962.3123 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 630322.4689 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 595085.4055 0 529538.9763 0 275938.7387 0 0 0 0 0 0 0 0 0 0 0 0 287863.4092 0 0 0 337781.3137 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 510531.772 523459.7796 328306.6121 0 0 0 3116567.094 316002.8574 0 435242.157 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1124318.484 0 0 0 0 0 0 615183.0588 1620296.536 C08713 Talatizamine M+H Unique NA 422.29 13.9 3 422.311_13.1 3541580.206 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2805897.831 0 0 0 0 0 0 0 0 0 2724079.167 0 5883664.029 10175614.42 0 0 3735044.353 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1515683.246 1847128.604 0 0 0 0 0 0 2746883.503 0 0 3565538.048 0 0 2172226.186 0 0 0 0 0 0 0 0 0 0 7509348.703 0 0 0 0 0 0 1877498.154 0 0 0 5044586.009 0 0 0 0 0 0 0 0 86562.18828 46955.11217 725365.9654 0 4421868.318 1014043.667 0 0 0 0 0 0 0 0 0 0 0 0 32271.98756 0 36954.25579 37843.62518 0 0 1084646.176 0 0 0 0 1548688.869 2958805.638 2209183.82 2461796.001 0 0 0 0 1603859.341 0 0 0 180820.5582 0 0 0 0 142091.3121 145190.268 0 0 153397.1265 0 0 173443.4975 0 0 1424247.282 2401489.226 462724.607 168104.0581 162988.1263 149525.0702 8110247.496 9020390.213 0 0 155701.0245 175655.0593 0 136178.52 133064.8166 0 523592.2498 0 149598.4804 0 0 145789.5109 512898.7873 0 139860.9881 0 0 0 774029.9004 166050.459 0 148228.7589 0 0 1264999.915 - - - - - 422.311 13.1 4 422.3229_23.7 6635560.441 8095851.877 3686185.212 4338038.062 1099145.644 1073455.018 1424368.912 1084795.764 3412629.931 0 0 1091468.261 0 0 0 0 0 0 0 0 0 1110379.325 2527838.276 0 0 0 0 1042858.601 0 0 0 0 0 0 0 0 0 0 2407041.22 0 0 0 3077693.202 0 1089409.823 1233152.482 4290702.134 4417050.791 7187905.355 5541279.79 1473334.358 7287709.368 0 141505.6303 0 1437450.226 1778910.742 659291.8494 3304729.417 2248330.009 1529705.49 1700550.15 0 4042498.943 6375225.864 2632585.446 1769625.292 1173860.331 3073516.77 1901843.396 5347514.269 2979833.093 0 0 5223029.472 2083708.77 2496254.562 5947323.102 1969247.994 7180485.647 1648484.247 2945069.953 5282449.878 1834839.682 0 1477949.862 1870670.325 5623097.203 1536836.517 4068764.316 2978686.783 4495038.031 1091158.915 1175854.856 7801967.763 6032437.821 6480462.864 5165930.177 4677690.337 6192383.046 0 0 1516078.26 3194019.416 3171866.736 1685454.479 1457775.286 6029910.888 3803813.082 5332681.868 3282451.871 3092754.665 4817942.252 4937355.917 2398098.959 4583975.143 2796107.742 3103471.423 781668.5559 2702744.35 0 0 2218321.146 1368558.664 1531033.58 5561533.865 2244153.563 2028215.016 4083147.653 2021687.182 5050942.595 3259815.611 3003290.64 2381395.661 5832016.268 2335273.381 9361363.263 1709172.145 2693034.147 1085161.235 1214420.23 468466.8563 4553881.315 2435756.131 5984785.708 5745199.877 5897903.502 7038183.742 2020050.491 1828633.427 758422.5257 2336200.007 2071428.042 2221852.115 1988065.161 2474566.631 0 0 0 917971.9972 1148497.655 800230.0919 0 0 0 2189193.015 4344972.809 2125967.126 2005068.48 1958978.927 1879250.328 348888.3685 1945159.611 3440861.534 2455557.282 3399784.359 1796803.582 0 3985033.065 2534018.631 1269525.722 2676222.056 3839076.123 4591013.741 1571030.262 1003000.877 1101738.826 7030487.67 6772712.542 6294235.191 5911041.26 C02990 L-Palmitoylcarnitine M+Na Unique InChIKey=XOMRRQXKHMYMOC-OAQYLSRUSA-N 422.3229 23.7 4 422.6554_57.1 3411286.141 24936191.28 17967343.72 15446998.82 2214431.938 2838449.096 1478199.82 1497583.967 0 0 2961749.801 9071127.91 3294058.792 2965981.122 0 6552963.302 2379899.433 0 743107.8843 0 2393420.145 1453150.28 494487.5236 3301148.225 2159292.477 2840478.874 0 0 2190613.81 0 0 0 4820878.381 899028.6672 2059903.771 0 5822135.298 3606841.839 1076655.945 3812466.415 1456684.236 2696779.134 4274724.31 1935341.42 5537224.783 1669297.508 18376679.01 21085664.05 23907490.39 32670282.09 19907420.01 17968764.59 2208716.426 2182857.746 1697204.032 1664643.786 1920595.448 2216500.628 1881938.549 0 1779169.348 2658281.414 0 2201848.386 1683949.041 1884059.303 2603202.422 2331108.865 3795151.654 3346885.53 2260685.927 3089982.914 1968609.251 2187232.058 2323117.413 0 1902265.462 2789998.211 2702393.015 3179595.138 3670714.403 0 3743115.564 5816999.796 3975931.596 4912382.01 3861937.812 3497340.452 3702428.069 4149265.518 2616930.645 3805759.912 4497005.898 4676124.103 19464303.32 19276118.51 28140794.05 21565671.17 18855591.56 18582811.55 523382.6647 608594.895 7745219.505 924891.8673 1958814.494 1798754.828 13277436.01 7059596.011 324821.1394 15897472.07 404205.1611 1700879.711 1884858.163 6290296.052 676189.888 2843879.312 1033031.745 1741572.921 4358128.88 2159135.999 809098.0707 541982.417 2760203.998 2237938.024 3683002.217 3468693.241 2471062.534 4440894.693 4050123.207 4127307.637 2035685.217 3907096.865 17121285.1 2376533.372 6824603.63 1984959.508 2471773.118 0 2284481.289 6120380.767 2864416.882 1720597.464 19567368.5 17398535.21 25404004.8 17884811.89 22024441.63 19940487.41 532508.0695 508756.0475 0 0 938572.3465 1211708.137 0 3424994.973 0 0 1690717.322 3466398.564 5164873.869 1816182.604 6623241.058 6237741.311 4675932.07 3036788.504 1186825.213 801597.2649 803830.7287 1112470.775 1694184.466 4506436.717 1130641.015 4856950.198 9160088.543 12889989.5 0 1213764.385 3100685.169 2392475.34 2388911.222 6308126.664 3384589.799 2048043.532 6297664.794 1910163.251 1646914.319 19530475.22 19848751.83 23241540.78 4437455.431 - - - - - 422.6554 57.1 4 422.8083_70.7 701491.247 0 0 0 1012883.842 826184.6007 760037.6106 1237465.244 943726.7955 1040985.9 682514.2686 594124.2829 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1079334.002 0 627057.6266 0 0 0 0 1127341.725 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1067796.733 0 0 0 0 0 0 0 0 0 0 0 0 0 581253.0525 0 0 0 0 439008.9603 0 0 0 0 0 0 0 0 0 0 0 0 491045.5629 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 592178.3958 0 555119.4429 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 535999.506 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 777744.1006 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 422.8083 70.7 4 422.8638_15.2 469255.614 439143.5963 357685.1109 299950.3045 378012.2698 384207.8521 342927.1842 0 324545.9146 314445.8326 260985.5145 265256.2295 255382 226722.1224 225431.6906 0 206132.7805 0 0 216633.1444 227830.1474 0 227041.658 202775.7171 249401.5975 208758.9226 234984.5519 0 185844.8628 0 183753.975 0 212444.9006 172684.0747 201324.5472 0 184462.904 221276.4352 277182.429 241279.0996 0 246778.0428 186754.9568 219822.0312 225198.8307 0 0 0 94817.56078 108220.3319 190891.0666 0 272719.581 254719.5371 118711.5598 326685.3075 0 271724.1869 270200.2252 325478.5335 233681.703 0 403026.6646 294417.712 297614.5673 231583.4574 0 266492.2407 0 285072.9312 250248.5113 243695.0286 254629.518 0 215933.0998 226695.3276 205778.383 219276.7663 153498.0397 207047.1334 235369.2071 250218.5835 257637.6161 270104.3149 257096.0877 292949.3643 296004.1214 246928.6457 218837.7466 225511.4118 228742.908 249074.9643 240484.7412 298751.117 192705.3515 187265.089 218380.1104 179864.2382 0 0 236157.1804 240741.6586 318725.7241 224917.6609 0 258019.394 0 396173.4772 302257.8866 0 282165.6365 242025.8951 0 262916.39 0 215460.2877 0 237170.215 235912.7279 329990.404 233934.3309 236955.69 251314.0319 251436.3906 189065.7705 187004.212 0 196793.9665 0 107460.4704 215264.037 0 0 166713.8573 404676.8764 289770.6792 231204.8317 308710.3211 377009.7759 318990.0401 320958.9026 311329.1149 167937.4442 171910.6586 158345.2645 132828.4263 135078.753 125823.0989 182527.7329 206325.7904 249399.51 293682.1756 197115.1205 214289.4653 239062.9269 256831.9983 185112.8158 0 0 0 210721.1062 263369.8664 0 179769.2739 0 234168.6631 209805.6809 0 231339.1669 285957.291 0 251209.5553 238118.262 314438.5622 0 280367.0866 275831.3832 294809.7756 447053.3918 227506.3391 288439.2855 319019.0623 310787.3575 289365.9568 337113.5182 364858.9255 342092.8768 276394.0586 228668.9892 84783.40786 0 - - - - - 422.8638 15.2 4 422.8819_64.5 43972946.61 34463932.89 36367152.78 36562974.09 63171973.48 63837462.8 56385867.6 60379001.62 62115934.35 69491807.46 67596770.75 68545026.51 57319334.45 66318374.1 59516601.08 67840033.03 59155642.67 57761798.54 67969708.69 60357673.52 59008649.23 68127546.05 39997222.02 67292073.85 62034258.64 62440218.5 49829692.84 58984855.59 69169244.5 66900849.1 54461691.77 63653050.18 61841045.73 68069245.25 67490595.51 61424810.47 59929602.74 55418229.62 59250194.07 64054443.91 68121461.43 59126823.38 74412527.02 72806987.68 62031910.22 59867789.86 36157343.02 36310907.47 33476735.42 34056944.76 35786198.05 37075070.64 52558710.56 50654952.42 72474699.09 63363389.85 61672560 67924485.75 68198707.87 65434175.31 44931145 68355777.37 82280426.87 61321548.45 66345641.42 60030093.2 58719039.49 61429722.59 62274480.53 62671639.59 63263388.96 65801945.07 44112976.44 45015056.28 61897238.52 67886059.82 64874930.56 56728077.44 61022535.08 64795836.04 66031314.05 67008263.89 63815213.6 66325448.94 63611898.12 63820275.45 64124373.87 63117330.81 63445101.28 66027104.16 60985273.29 60512217.79 52551880.55 52819784.99 30886177.62 31368833.44 29773842.76 28723062.55 37052520.48 34148597.64 45000799.49 43851911.09 68145208.14 62244787.61 60959733.09 65063895.84 65845765.3 70211724.15 69125908.13 54526314.04 65557263.69 57676169.51 74752225.36 66278136.26 57342790.22 61834083.68 64658986.76 66546481.4 63636743.01 67089333.46 44286712.83 43016630.25 61953765.86 62824854.82 64774569.2 63902280.64 65778995.35 65523405.71 74202438.44 64240593.42 68000556.99 60542926.96 64864789.57 57966637.98 67837920.4 62024727.09 59880616.88 60923768.39 66938531.07 62070144.26 52277168.45 51772532.41 33271523.1 32286684.49 28738360.36 31969251.73 39951815.46 39794987.25 45035817.02 45935185.51 67556573.86 57016392.57 54251906.76 57070649.19 61539183.93 63557236.42 66306653.51 62713016.83 57973562.55 60684969.61 72486761.98 75216755.61 66407488.4 66820377.75 66581616.56 63383420.85 62424658.15 45650492.77 45497649.95 68196659.18 65707240.73 66107991.32 50156161 59188071.07 69067569.48 73452129.13 67607675.14 58644868.1 52727726.53 60635446.68 65179007.29 60450308.03 68709517.81 62743303.04 68966212.69 55541310.84 54557350.62 39161457.47 39833610.84 33391278.99 50585191.25 - - - - - 422.8819 64.5 4 422.889_65.1 1608311.079 1095386.226 1123578.593 1261633.441 2470408.58 2131311.926 2172495.643 2142797.204 2391784.918 2614831.075 2606944.944 2609042.343 2350608.732 0 2323445.61 2448686.924 2470125.747 0 0 2479022.853 0 0 2021032.169 2445835.304 2659679.068 0 2334480.838 2359023.013 2665245.774 2514268.193 0 2380465.602 2341698.239 2560846.795 0 2355687.174 0 2684587.198 2152501.387 0 2021971.877 2546836.521 2965388.88 3101996.37 0 2216994.976 1346961.974 584824.7307 1266807.834 1668390.699 1115553.956 0 2286401.94 2106281.599 2716229.549 2567358.93 1810160.389 0 0 1717636.465 2410896.069 2795545.48 0 2737866.693 0 0 2105205.02 2224395.282 0 2219591.572 2449152.216 1859428.815 2428500.462 1554064.939 2187877.8 2480037.736 2326405.594 1994343.141 1788146.516 2154648.638 2087802.9 2609395.263 2535596.893 2581505.153 2669563.225 0 2480422.755 2554213.388 2095790.477 2941257.285 2272856.826 0 2228230.55 2265711.132 1188332.302 969053.875 0 0 0 377800.7056 1620889.653 2151627.287 3062723.639 2461046.079 2630680.565 2291783.426 0 0 2333672.753 0 2171631.165 1700079.342 0 0 0 2540210.535 0 2464990.292 1894627.635 2298061.586 1636885.933 1911573.683 2791516.421 2440908.971 0 2167470.15 0 0 0 0 2534826.428 2564629.978 0 2107703.174 0 2171611.181 2002078.434 1947273.064 2765178.668 2276116.184 2028708.284 1467270.22 0 0 1536544.973 0 0 0 1821972.322 2414879.466 2382430.013 864406.905 1791888.886 1893408.445 0 2062124.988 2256714.85 2067408.455 2221924.28 1715981.769 2269793.242 2714373.505 2174305.805 0 0 2352262.147 2310416.402 1753723.098 1814827.77 2665400.853 0 0 1897530.176 2127234.969 2699184.364 0 3313036.231 2307159.749 1777299.329 0 2495787.407 2295618.245 0 2643037.807 0 1882862.291 2508393.19 1600688.754 0 1353286.327 1671569.651 - - - - - 422.889 65.1 4 422.9838_70.7 1355366.832 1036175.795 897187.6426 934600.937 2878798.484 2742245.4 432879.0493 518394.512 587983.0224 1128772.245 746452.3546 501666.6234 525358.1753 1217452.912 596183.2768 1099848.47 713283.3942 578520.4125 726920.4971 795794.6273 1140642.029 1742643.308 1353426.401 653034.4201 2783397.958 3005022.972 462028.5297 918464.0357 1167983.52 808008.506 821060.6901 939535.3772 931781.9565 865511.3216 978775.3983 0 952352.0608 1121385.916 699300.9188 1058484.898 917710.4764 1568053.044 1340095.279 1453011.854 3166694.133 2790492.574 959500.3344 884790.4312 960925.262 1342913.903 1441829.011 1440297.772 1420209.047 1424549.285 1174209.394 487432.5396 747814.0662 512400.6237 807756.4383 0 430069.1253 933596.6072 2103324.883 1054389.792 1218227.751 519692.135 175538.3606 1267229.04 488776.2578 764863.7522 714083.7398 948083.1438 1104201.401 1172556.049 892797.723 1334857.045 773933.9868 581945.8115 765124.3191 1313366.547 631668.8383 984123.6844 1643836.473 1276230.863 1146719.045 902326.4026 1082976.648 680115.4689 1210725.824 2224463.401 1128551.32 1371816.656 3660420.695 3609253.103 1521573.92 1306823.757 1203906.931 797336.3688 873089.5412 1041212.395 975983.7314 924896.3067 699467.0243 230332.7241 681309.0711 976300.9792 1020317.785 723930.935 1414454.879 1651225.241 1098933.037 831407.8267 2368235.418 1367968.6 425373.9424 817783.5649 621301.8206 1196896.186 1440281.058 1154271.687 849210.589 860886.5703 1249594.091 808489.5765 754150.099 1504745.586 1127372.558 1585844.277 1714018.949 1120237.119 2312309.175 807541.5222 897057.2912 524732.5594 1803976.072 952409.9062 723886.6679 1209590.838 1736148.296 1911572.59 3504598.878 3273770.06 924725.8256 677096.8433 815598.139 410018.7098 565501.8635 451079.7515 322124.8594 305878.9891 1361048.287 0 208396.8377 151237.3669 1353735.124 1555217.254 1118907.787 1378161.481 553011.3181 746816.3014 1998513.434 2043075.724 1849951.55 1963358.126 1454715.829 1615991.538 873135.1518 240431.626 311472.1326 1994471.696 1716581.889 1996604.397 520617.7432 1514068.825 2138284.277 1966715.783 2151043.143 950806.6652 1335995.015 1570904.926 2100008.066 1064985.48 1321135.978 1739994.829 1581466.224 2092309.554 1888366.348 498387.9908 479107.0634 447214.7119 1602516.639 C20209 Meconic acid;Poppy acid 2M+Na Unique InChIKey=ZEGRKMXCOCRTCS-UHFFFAOYSA-N 422.9838 70.7 4 423.0629_86.1 509639.9704 447872.6927 234972.7313 508300.1418 1009924.411 1164126.456 0 0 32012568.55 2215617.227 2819261.104 16037257.71 0 0 493606.666 282444.529 0 0 175758.4654 943521.1175 188510.1213 2014531.632 630752.4755 5694792.38 0 0 5924581.155 1479887.109 0 7227311.362 606653.1669 0 2858340.573 4802858.879 772075.9922 83171002.6 1284402.534 0 1290293.872 3169421.821 0 417740.4074 1269976.319 893322.0713 1680903.986 1736518.343 301230.9789 0 259546.5909 1680139.759 430224.3108 2479800.567 0 0 9237176.521 0 4469366.681 0 0 18996239.34 0 233735.2037 2003292.775 0 0 0 0 5953845.421 20644968.33 5030608.889 28951245.24 4425443.744 0 0 5087173.691 14039387.84 2644396.335 474242.1316 0 2732116.892 2516522.216 3550910.122 0 10583992.04 2290377.584 0 6494725.303 7818013.335 4175466.383 8602578.737 0 6821539.384 4694170.414 3857241.931 233376.2581 996884.7169 1792610.55 1056894.589 1273486.739 1151180.669 948208.747 927353.2921 2386719.886 8541030.765 2566210.082 1361550.687 2527650.752 952850.6036 2003427.116 88100161.91 1212238.403 1029193.266 1413762.736 1176453.12 2032673.096 1384079.135 1243318.205 1413238.108 2095608.427 1490999.266 905018.4358 908270.6175 915077.6044 1182025.959 1652713.534 4504295.054 814995.4568 4804502.887 6745190.747 4209570.605 2615537.694 1841052.949 8423703.435 1081390.225 4792481.153 1085550.005 1968389.962 971650.3675 0 1578857.114 1538689.502 1354330.413 1386938.423 1094501.186 983978.1238 0 0 0 0 0 487300.0621 0 9309615.403 0 5210751.04 1620752.455 7629905.011 18588137.34 8105533.607 2269008.968 1791084.015 3332561.241 0 0 0 5730219.08 0 0 0 0 0 398311.8024 34774805.77 0 8059605.428 0 1467577.841 1628987.414 0 0 9444588.181 2617490.761 2789755.08 39771338.02 9755605.242 244969.7349 1563988.31 0 0 0 0 C13967 Carbenicillin sodium;Carbenicillin disodium M+H Unique NA 423.0629 86.1 2 423.0814_73.5 0 0 2064677.21 785383.5399 2779990.705 3505354.768 0 0 0 392847.4624 1521368.649 0 0 520799.3694 0 356732.4566 0 0 607615.6374 0 634360.1326 523765.0813 0 0 5224612.991 4599738.506 0 528605.6893 0 0 0 0 1441733.206 0 431924.6633 0 0 0 0 0 0 386162.3595 700223.8008 235310.5833 4192640.108 5865103.291 1990084.521 2283024.908 0 0 1853055.932 2641247.105 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 403533.1137 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3678818.493 3048173.931 2795829.793 3294449.568 0 0 2005822.669 1700716.227 0 0 4770327.123 0 0 0 0 0 0 0 0 0 1145296.93 0 0 0 0 0 0 0 0 0 0 0 0 487238.2052 0 0 2107238.208 0 0 137983.7767 0 0 0 0 0 0 0 0 3696624.195 3917313.28 1258247.895 1337407.154 0 0 0 0 0 0 3935143.431 0 0 0 602149.5922 0 0 2017769.387 0 0 3514288.154 1998593.093 3678297.106 1167750.097 0 0 2043231.132 0 0 1935414.356 3127045.172 0 0 578071.0086 1878134.9 2495899.118 1287116.246 0 4602264.065 0 0 735843.5855 0 1805028.896 0 3910115.741 4105411.391 0 0 0 0 C02305;C10506;C19444;C19601 Phosphocreatine;N-Phosphocreatine;Creatine phosphate;Millettone;5-Methylangelicin;Theobromine calcium salt;37-Dihydro-37-dimethyl-1H-purine-26-dione calcium salt 2M+H;M+2Na-H;2M+Na;M+Na Multiple InChIKey=DRBBFCLWYRJSJZ-UHFFFAOYSA-N;NA;NA;NA 423.0814 73.5 4;4;4;4 423.1103_89.4 0 0 0 0 0 0 0 0 0 0 0 0 158938.8021 0 0 0 0 0 0 0 0 167943.2973 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181767.8299 0 0 375707.3807 355959.6792 0 0 67284.12622 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1574499.83 0 0 0 0 0 0 38862.49152 0 0 0 681561.424 129860.0417 147413.4739 0 0 0 0 0 0 583042.1292 928878.0203 0 1270177.355 0 0 0 880398.604 0 0 138638.7787 318094.6334 0 0 0 0 0 0 0 137007.5924 237485.2361 0 0 0 0 0 0 3876124.082 490825.1542 0 820221.5122 0 0 0 0 202099.4931 0 0 0 0 254668.6005 304455.6909 0 0 387378.539 0 0 534553.5696 400067.3388 248191.3053 0 0 859615.2879 193056.4173 0 483726.2918 0 0 249519.0196 216081.2066 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1650183.451 0 2671421.95 0 0 0 0 0 0 0 0 0 610092.9961 457086.9103 0 0 0 2035022.793 0 0 0 120004.8936 0 682979.6236 650561.3562 82145.85719 0 0 0 970177.8646 C12371 Tetracenomycin A2 M+H Unique NA 423.1103 89.4 3 423.138_105.8 0 0 0 0 684258.7015 1244027.677 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2208752.867 0 0 2650779.95 2312847.389 0 0 0 0 0 0 954101.6163 0 0 0 0 0 0 0 0 2518331.332 2834170.02 0 4759670.735 4483559.152 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 647230.8202 1185007.211 0 1715893.156 0 0 0 0 0 0 1400724.926 2294338.497 0 2581392.616 0 0 0 4292753.183 0 900222.4324 6203933.985 6551814.138 0 0 0 0 0 0 0 0 2678057.594 0 1795546.995 0 0 383292.2128 1089878.949 514220.9718 2137131.646 0 9419362.705 2372244.165 0 384999.9411 0 942731.5426 2009414.721 1051004.465 0 0 1597695.089 379406.2756 5658432.173 8529065.119 1097573.271 3903232.602 13290430.98 7494349.55 10341472.4 2644515.486 7324068.271 715407.2036 10192478.86 1110533.554 1458715.27 2612232.499 4803930.865 5554121.546 7138475.898 7421614.797 0 0 0 0 0 0 0 0 3504171.401 0 0 0 2924059.745 5294503.046 2251165.135 4130794.354 33157.94981 2364793.186 8253131.196 9546168.756 7077175.065 6527558.765 3021519.183 5459071.667 806859.7253 0 0 8207725.753 7267055.189 3386047.387 0 5669510.595 9677100.342 9283985.091 7586639.639 1424058.865 8491158.189 5778726.226 8524495.127 4327351.613 2170711.944 1794106.319 5581001.799 4978565.444 4174465.168 0 0 0 0 C15696;C15712 Melithiazol A;Melithiazole E;Cystothiazole A M+H;M+H Multiple NA;NA 423.138 105.8 3;3 423.2718_30.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1082148062 0 0 0 0 0 1002948067 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 59533571.35 59792650.86 0 67881782.26 0 0 0 0 0 0 62283063.89 0 0 0 60531878.42 0 62524553.25 59044693.28 0 0 58690266.49 59214071.24 0 64033267.25 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 59522159.37 59994140.42 0 0 0 0 0 0 0 51259919.06 0 55900036.74 0 0 0 56838327.44 0 0 0 0 0 53582669.11 0 54764550.39 0 51348329.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58417216.46 0 63984089.3 0 0 0 74213956.94 55059425.15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 954665154.7 1135415995 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C15766;C18432 Halstoctacosanolide A;Isouron M+2H;2M+H Multiple NA;NA 423.2718 30.5 4;4 423.3078_26.3 3475066.996 648043.9691 0 30983.69097 3261252.471 3269365.477 3345360.198 3052243.605 3182422.703 3602364.128 2773142.843 2180471.454 1751639.902 2202712.462 2922666.38 3044519.626 3400230.343 3499208.082 1796699.866 3278465.032 1426559.123 2381322.57 4121383.345 0 2855342.725 3073281.801 2349674.389 2466150.4 3391112.766 0 2676251.616 3250989.255 3519460.146 2355464.111 2092809.043 0 3296418.98 1514712.167 3746710.069 2600800.662 2583626.631 2206575.695 2171531.766 2332841.534 3013042.344 3123473.683 0 0 2468226.348 1584399.616 0 0 3078386.069 2740817.534 1233175.317 3189720.964 3258802.629 2707248.152 2204940.598 2684193.564 2914550.818 2761437.306 2034389.164 3366496.665 1736882.627 1801488.872 3472530.739 3838383.101 2104962.183 3067042.48 1695818.477 2246302.273 3722889.308 3617972.054 3490381.871 2947163.508 3155433.723 3539523.626 1486026.714 711843.4959 3222172.509 2927325.714 1784546.259 1303832.81 2941595.356 2028772.498 3367615.181 3465442.735 3204891.661 3542110.766 4021498.415 3176453.813 3264921.049 3599146.25 0 0 1457287.949 1693841.893 0 0 3742158.088 3688134.405 2477832.332 3152287.283 3239816.397 3177435.694 2639404.313 2938272.223 2088873.384 3153948.935 1711155.219 3850141.893 1967692.549 1814890.563 2397579.038 862870.2013 2954018.733 1473836.009 2386291.175 2678547.454 4010019.938 3862741.993 818368.4776 2718123.748 2693864.511 1044345.68 3362709.329 2665362.867 2909755.781 1912255.739 3368336.614 2895407.601 2146542.208 2479133.807 2271761.99 2674583.502 2920088.556 3357093.478 3877021.064 2667948.331 3371425.517 3330474.77 0 0 2163854.861 1693058.702 0 0 3505630.357 3147036.114 2459622.768 3598427.765 2924936.367 4047986.947 2846340.592 3619696.936 0 0 2481584.071 3669135.711 1989265.278 2669505.585 0 0 0 3309888.634 1890212.481 3186473.49 3209518.13 1990182.22 2981961.337 2839421.393 2601625.291 2331361.283 2267373.569 1170379.024 3228998.024 2916821.072 4253984.441 1423239.889 848507.7952 669523.461 2335537.796 3259729.757 2954427.573 3185365.725 3042708.243 0 0 2542756.877 2756334.016 C14998;C15197 17beta-(1H-Imidazol-4-yl)androst-5-en-3beta-ol;17beta-Pyrazol-3-ylandrost-5-en-3beta-ol M+2ACN+H;M+2ACN+H Multiple NA;NA 423.3078 26.3 4;4 423.8842_65.6 1999547.211 852259.5209 1246279.325 1698554.16 3214644.502 2990724.282 2767555.898 2436380.49 3052339.162 3350005.472 2778149.226 3039672.256 2432083.567 2639423.048 2944189.308 3221652.7 2597228.509 2683342.915 3530800.384 3759329.833 2374952.584 3897891.267 2429241.443 3256207.809 2987965.555 3394760.256 2455139.329 2578946.09 3074844.882 3034853.036 3425699.807 2761583.464 2577097.164 3525373.422 3139818.506 0 2959065.845 3175474.647 2868560.398 2508093.203 3110850.533 3337043.128 0 3219858.006 2791120.714 2999290.698 1425546.918 2160649.205 2273657.691 1723500.538 1500164.76 1591238.63 2408938.031 2924792.15 3783006.886 0 2889823.341 3626080.881 3388408.921 3524697.163 3850306.751 3153942.623 3391787.656 2759025.519 3261964.941 2602326.411 2778518.906 3119150.311 3035602.47 2968501.354 3056184.888 2126630.64 2261139.459 2084113.93 2772682.719 3336650.855 2850222.632 2713444.84 3011256.372 3368310.729 3022819.385 3275153.892 3421433.983 3054562.943 2856032.953 2661781.868 3258422.832 2839281.352 2934815.19 2928264.268 3167733.528 0 2531009.151 2482062.1 1544072.903 1328678.339 1475272.244 1641204.091 2382853.241 1654215.644 2139464.594 1592164.244 3796002.635 2210399.282 3081464.624 3293882.246 2098122.585 2432075.664 1523504.973 2413915.553 4031079.913 2786241.696 3504525.081 3346062.324 2718412.724 2435520.401 3367470.726 2212414.706 2188755.08 2161588.46 1541492.831 2160004.635 2071869.486 2415857.108 3308045.377 3073362.927 2972747.5 3313360.06 2357669.465 2720287.185 2391976.198 2828063.691 2104628.522 1933657.746 3210810.819 3268719.76 2112561.837 2893598.538 2537922.55 2989468.621 2752324.307 2497119.234 1707559.881 1531257.648 1229407.819 1299022.842 1549133.669 1637109.48 2096698.273 2309327.205 3445503.609 2993026.219 2771610.642 2868052.826 2138180.962 2396032.669 0 0 2358436.205 2810630.753 2855713.572 3913948.374 3213818.503 3055535.211 3572778.793 2463957.64 2808222.531 2416928.128 1569116.484 3532998.361 3363884.739 3082821.135 1896544.319 2209826.164 2150865.55 1289476.528 3451432.87 3289157.246 1828472.557 3079669.842 3016621.531 2300059.501 3661419.559 2181960.886 3028658.089 1774700.412 1210595.265 2152550.232 1949539.871 1533561.427 2622638.017 - - - - - 423.8842 65.6 4 423.9074_87.5 0 1577656.891 0 0 0 0 3938878.116 3854837.309 1060691.688 0 0 0 0 1005643.593 2700044.765 2481967.261 1039666.875 847928.1207 2068706.291 2768153.982 1047850.528 1113317.051 2314708.55 1209294.681 0 0 1064569.413 1146483.324 2355601.125 0 2412481.332 3558480.37 900197.5478 3468336.681 4908279.842 0 963975.7445 1029723.98 3182142.599 2503137.664 2376548.411 862215.1074 3480735.363 1219024.676 0 0 0 0 1586019.489 1158101.316 0 0 1735548.78 2138925.215 2999911.327 4036445.302 2060710.915 3078653.905 4472158.968 3798341.063 1475255.437 2810184.151 3257764.004 576888.76 937139.2944 917655.8843 1079462.831 2784674.036 2109450.349 1627986.444 1331442.277 3295322.911 2119420.844 1422572.569 1934777.502 2215456.982 1414963.16 1283508.228 3316643.749 3265186.188 1730339.538 1960761.895 3996318.899 1370795.625 2590518.134 0 3980541.251 1683267.005 2459252.913 3434228.094 3561527.143 2698583.88 239649.9442 1190230.362 0 0 724782.1318 751757.4949 0 0 1957622.222 1823405.101 3900946.906 2824317.158 464629.128 2737923.497 3267952.133 4596604.76 3377824.02 0 3210107.925 2324710.418 2376785.456 1831507.87 3471313.027 2502713.027 2889281.384 2557329.804 1375041.165 2129653.148 2591077.488 1283163.969 2649431.865 3121766.645 1907519.475 2203232.465 2262458.486 2295923.681 642908.2644 799601.3216 3010901.409 1601720.993 3096137.958 2203514.623 467506.5102 2894481.767 3942266.16 1957055.256 1003300.508 3465503.951 208978.9281 403032.0866 0 0 1046087.017 325558.1477 92104.38143 0 1234978.593 1186228.395 2463818.248 2028661.84 1951667.529 1766927.487 3012222.012 2618564.44 0 0 924810.1515 1175346.043 2638199.936 2050388.529 3026081.557 2722907.275 0 1606734.811 3683289.663 2168117.257 1695565.628 4277931.18 2589728.861 2649042.218 1850754.648 2141159.162 1379970.224 3931731.622 2101444.313 1758187.014 5447325.623 3392051.206 2786075.262 3240709.625 3725681.69 2863866.87 1601092.427 1980516.808 2295678.63 0 0 1489956.47 0 - - - - - 423.9074 87.5 4 423.9427_17.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190900.1816 0 0 0 222933.2039 158479.7179 100256.1432 0 0 101494.9689 68867.21163 101133.4391 165532.634 0 74965.91936 120701.7031 103803.5774 107358.4149 0 0 0 179249.7908 72368.99188 0 0 0 0 293788.112 0 74260.95678 21167.48611 0 142189.0775 153510.2031 126572.7819 105397.5527 99702.20576 94724.87963 0 180686.0884 169359.9864 137138.0523 0 0 170207.1908 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 70430.84145 0 0 0 0 0 0 747115.1153 77716.40338 828386.7246 0 78645.20384 56423.23652 0 60812.17659 79878.15066 96786.02953 0 89516.31798 0 0 0 0 0 0 0 0 0 0 0 0 97693.06352 99148.64196 82598.08393 80009.77211 80950.69752 94962.02788 0 0 0 0 39866.83513 0 0 0 64936.12075 108086.776 104564.5508 0 0 77760.66675 0 0 88453.55873 74767.41079 0 99628.12572 87063.07478 429452.6 60481.63785 75457.60573 64569.75043 99713.75615 57715.40795 88946.23351 0 0 0 0 0 0 66947.86013 0 0 0 98456.30355 95758.7675 0 126007.6264 94310.74871 0 0 0 68498.44592 45783.28784 0 0 0 94132.50004 55077.91979 0 0 0 0 0 0 0 86048.30094 88478.87852 68947.2062 0 1080369.022 - - - - - 423.9427 17.2 4 423.9733_193.5 0 0 0 0 593625.1053 617472.1249 0 0 753792.0376 281117.0876 0 341856.5356 258086.9595 1040950.525 642450.8824 0 495731.3316 430048.5892 0 668089.8851 541289.413 783530.645 1237336.953 367111.3015 759143.5189 562490.5325 418622.8524 659649.3627 809654.2158 0 581114.6245 786875.7577 556061.0392 533826.7008 792279.1523 0 550531.6802 659407.0139 602564.8248 695670.0086 669883.0333 0 550484.6862 482577.306 464382.2439 474100.276 0 0 0 0 992219.87 801090.339 732728.3109 708295.9939 366203.6829 0 478307.3079 286479.1654 546284.2477 412189.3562 376929.7543 494405.3607 965668.5451 0 969261.4527 432992.3016 282263.4713 621510.3889 0 139471.7191 660851.4153 658607.6798 743757.8523 664253.1419 809173.7847 791829.1365 597656.7266 301495.2224 613853.9481 338792.2139 459794.445 321778.6394 620535.3999 547427.9258 721330.7206 0 441132.3178 598686.2413 855708.1237 784463.0454 787549.5449 859684.7564 941040.6168 909407.1491 1046734.737 1158780.77 0 0 446053.2889 458716.591 833920.6756 829433.3518 715043.9323 292323.8126 658019.3392 651059.7343 468683.3856 677930.965 1082345.583 531562.8243 0 309028.3817 0 346660.0847 382107.0277 745759.558 797479.1896 925752.4776 849879.6868 0 743704.9811 704374.109 843625.3071 651158.5697 870473.3764 487678.3388 0 854248.4083 0 471480.1261 510523.0779 301363.9511 312030.1805 491250.7868 622289.0682 700849.3814 796651.9678 659655.4133 0 754321.2936 367172.31 366622.0268 0 280465.1699 0 385059.3295 0 0 502879.3983 606738.9758 556951.9867 465423.1763 444867.0078 364707.591 687564.4571 489407.9767 0 0 382067.1832 434128.0511 282509.59 0 0 0 0 331302.6264 544969.8747 624931.5298 515146.3405 0 813292.8989 420106.0212 798096.8732 545536.6773 699682.2207 0 411861.7581 975900.6625 0 1024368.288 407236.6487 915393.9594 805773.3811 624212.6907 849122.064 400888.4595 991317.3126 0 0 0 513365.723 C18970;C19088 Chlorthiophos;Monuron-TCA;Monuron TCA M+ACN+Na;M+ACN+Na Multiple NA;NA 423.9733 193.5 4;4 424.0666_85.4 0 1550116.709 0 0 0 80527.34773 0 0 6115211.709 0 60073.12034 2820985.243 0 0 0 0 0 0 2276973.539 0 0 187724.5064 0 1057803.327 12582.84946 54568.77882 785427.8901 0 0 984852.9009 0 0 210316.7825 822858.124 0 14801854.28 0 0 0 408251.5932 0 0 0 0 43572.69695 0 0 0 871189.4122 3617442.31 0 0 0 0 437406.1543 0 400455.917 0 0 944143.0543 0 0 0 0 0 0 0 779279.8813 623733.4131 696818.0044 1979109.276 0 0 0 895689.349 711533.2196 7389838.669 0 239497.2591 0 0 0 725304.5504 0 0 0 0 616200.9036 0 0 0 0 642914.0023 0 0 0 0 0 0 0 0 0 0 1155546.208 420922.7289 0 0 0 0 11080650.46 0 0 0 0 0 0 0 0 215242.7448 0 0 565045.7688 0 0 0 987906.5116 0 436974.4934 327037.6903 0 0 0 678590.3875 0 0 0 261820.7539 0 0 0 0 0 0 0 3149811.671 7695952.274 0 0 0 0 3975195.987 0 0 0 0 98123.48175 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1623088 0 0 0 0 0 0 0 0 0 0 1835765.496 0 0 0 0 0 201999.0873 0 C06896 Cephapirin M+H Unique InChIKey=UQLLWWBDSUHNEB-CZUORRHYSA-N 424.0666 85.4 3 424.1416_99.9 545762.4227 0 0 0 425832.0081 1100977.913 292538.4335 209206.9427 0 284940.7887 209408.1405 0 0 1193898.648 265813.8926 385601.0104 0 0 0 383252.7856 974299.2836 730947.2513 109613.6843 0 339853.8922 303220.3573 383544.2314 867655.3668 254570.5881 0 0 167394.9892 0 0 512924.4754 0 0 910859.8553 119731.6394 199102.2498 581756.7824 0 365922.114 560862.4506 369778.6757 672670.3915 0 0 0 0 0 0 426209.6121 680244.2987 223698.95 305347.7183 255254.1181 2023157.286 333933.7039 0 314174.432 345052.9298 1186333.245 385830.647 794003.6547 0 0 1655543.453 369718.4779 920863.9139 235272.1367 0 578847.0919 505447.5342 307084.3942 391517.344 263324.7861 0 481896.9921 619511.4752 433028.1901 331714.1088 737113.7683 657470.0107 518407.6033 0 263366.6613 0 457201.0272 681085.1365 224364.3702 213053.8933 475796.9596 842108.4943 770744.7808 222338.1094 0 0 0 111443.7601 247178.4462 255551.1351 263484.8691 0 0 230575.6753 203044.856 332583.2128 476841.3313 0 0 174164.1971 1920585.211 351380.972 189614.1227 762299.8731 254868.2926 0 32984.32968 288711.7108 258360.446 205968.9376 702945.4703 0 407450.4938 926818.8622 381229.2588 685490.0564 694478.5668 0 2125768.548 168695.0339 1003751.158 228702.0876 1453101.733 204682.0505 91131.07135 534193.2435 1254165.687 1199741.71 903286.1721 1618114.493 83271.8526 85040.51942 0 0 0 0 35034.09703 0 711139.3143 0 0 0 281797.3529 801303.2828 0 466446.1326 0 197666.996 1074779.964 2345338.465 1425880.216 538285.44 403177.8155 630160.9012 1044063.953 51212.7566 37448.20525 1727366.066 834768.759 405589.3715 0 921677.9308 901629.2712 1613004.102 791063.4213 0 1031086.877 626423.9975 948490.8914 535700.5909 206781.856 744035.3989 1208384.099 551343.1648 935609.012 0 0 0 247998.3066 C10525 Rotenonone M+NH4 Unique NA 424.1416 99.9 4 424.3032_26.1 3344511.205 0 0 0 0 0 552507.5395 2049858.631 1643793.846 2520210.104 1459038.766 3563943.289 2712407.53 2387592.752 2856391.749 2278450.983 2162233.11 1685484.779 1962331.86 2563796.97 1896632.591 1390104.657 0 3027239.702 0 0 2107017.685 4552410.797 0 0 5825745.625 0 0 1084236.432 2801267.884 0 1332195.875 1831969.654 1015419.435 779297.4356 1713900.35 0 1446619.384 1138236.024 0 0 0 0 0 0 0 0 0 0 1978302.69 1865288.698 0 0 0 2182990.639 2565474.585 1196870.038 2543535.226 3081850.941 1983639.37 2800215.37 1213382.025 795163.7621 3270134.106 281094.6458 5111908.546 3214261.334 0 0 779943.2111 1905726.933 2342308.24 970549.9148 1074882.868 0 1752880.72 836342.7961 3082537.408 1249356.239 921197.4307 2102512.467 1863861.014 4212803.958 2170864.936 1655743.028 1577767.901 1736577.704 0 0 0 0 0 0 0 0 0 0 1507902.107 1841320.556 1129412.505 1653027.65 2491941.97 2796965.814 3356898.647 1739551.939 1054748.211 1448831.851 2470239.929 4367346.216 2635583.934 1659116.744 1326495.763 2462385.715 1754254.429 1779253.26 0 0 6092313.916 1395139.598 2013938.651 1235291.021 1408812.57 1248605.18 1976161.43 2501721.919 1704475.742 1508304.109 2486484.827 2907574.041 1900750.794 3106875.43 1366239.572 1339597.248 2674115.901 2055859.154 0 0 0 0 0 0 0 0 0 0 1757355.412 1042029.896 0 495693.1397 2470974.112 488831.5395 0 0 2423131.395 1284633.698 1985666.468 1312771.283 0 0 3743961.811 1202805.153 3221261.072 0 0 2539483.253 465502.6899 3220974.139 1903023.508 3439555.406 2543598.076 3473717.667 1864233.947 5566356.808 2763114.034 1312943.625 2438917.691 3916699.794 1272731.678 1558926.274 0 0 0 0 0 0 2196061.743 - - - - - 424.3032 26.1 4 424.3423_25.2 50670597.53 102559939.2 60007068.83 59646250.16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55739316.24 55241126.93 104912952.5 80868572.71 63536427.59 63810415.41 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 65680172.79 67272257.41 89075337.73 82786203.54 59130441.52 53021007.11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 46454725.69 48368533.29 86912201.15 89340252.61 64018483.17 65367290.62 0 0 0 0 7942452.433 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 62509189.08 62217899.3 95189232.24 73936458.26 C00348;C17556;C20420 all-trans-Undecaprenyl phosphate;di-transpoly-cis-Undecaprenyl phosphate;Undecaprenyl phosphate;ditransoctacis-Undecaprenyl phosphate;tritransheptacis-Undecaprenyl phosphate M+2H;M+2H;M+2H Multiple NA;NA;NA 424.3423 25.2 4;4;4 424.3629_15.9 0 0 0 0 153797.2981 248471.3898 812695.1351 1359771.06 868659.7359 1074445.633 118434.7906 897774.0256 0 0 1027690.266 0 637664.3444 869472.9271 0 1148611.623 1007558.471 0 230736.8894 1396093.371 171918.6752 207026.0305 1920266.968 0 119519.841 0 3742948.322 932344.1406 139100.5298 792982.1536 11248342.34 0 735666.4394 121705.1716 643246.8932 130128.0364 669072.9584 1423144.736 0 1157166.326 90776.40282 137791.0136 0 0 0 0 0 0 860759.9404 498158.521 0 0 817705.5372 0 0 1557023.396 0 1159434.235 0 186833.5331 1325793.571 198489.6399 812326.9533 454774.9357 2127853.887 265696.6908 0 2304715.978 424867.9121 262674.8181 225296.6221 0 3458547.96 180753.131 193818.9433 376756.3389 1061549.884 226835.7186 139692.0276 159997.1769 1335918.835 0 223624.7361 265187.8665 4140849.335 1277350.145 212001.1591 1466572.832 767368.343 1371488.957 0 0 0 0 0 0 0 1239550.841 1709136.539 3329344.985 0 0 3714715.69 0 0 1318525.531 0 0 0 0 0 0 0 0 3850926.268 0 0 0 0 0 0 0 0 0 0 0 1670980.727 0 0 4933897.662 0 0 0 0 4446929.609 2834327.955 1219967.528 0 0 0 0 0 0 0 186669.6281 276701.4536 2213411.309 335324.6668 3342914.621 0 1391798.428 48472.55145 0 0 2087551.141 763846.1147 56669.92142 1024693.25 2625624.321 81518.05023 7387534.35 0 1561057.027 60004.97568 258808.05 0 0 0 0 0 0 0 0 0 0 0 672278.8569 0 0 0 1211718.946 0 345227.0135 0 0 0 0 - - - - - 424.3629 15.9 4 424.6544_57.6 2144383.359 8781208.937 6333977.49 6412868.702 0 708849.5303 0 0 0 3695669.077 0 0 0 0 0 0 0 0 0 3608265.28 0 193814.2642 0 0 2142022.554 0 0 0 703329.5566 0 0 0 0 2721106.827 1983589.754 0 0 982564.9712 0 0 3777971.151 0 888716.2774 0 5205384.792 0 6920934.543 7037476.08 10299404.38 9590914.485 10392095.85 8693281.835 643685.9147 1112810.999 898675.6066 441985.8238 1088181.568 571354.2567 0 0 0 0 2595302.593 0 2054908.941 794047.0876 0 2464031.141 1662148.229 1759548.832 2533170.014 0 679437.3801 464868.1849 0 1907745.166 1193664.293 0 824409.0802 0 849707.9951 0 0 729497.295 0 3899435.08 0 0 0 467318.7839 847602.4612 224720.6841 1532626.922 2488242.145 9835899.267 9289496.298 10360155.25 7402521.278 8942374.382 8861401.389 0 485578.8354 756159.1802 0 1660329.675 2957447.968 0 1205076.257 4800121.6 5233891.39 1171293.691 4360139.74 1584877.424 9009065.136 1449708.164 1338651.448 3105855.849 1847574.567 575101.1691 1374783.972 588624.7191 319600.5641 1122838.906 1649556.7 2590889.714 2190945.593 1936583.581 4984273.705 2113767.165 878926.1303 1943494.258 4015452.11 1379397.683 0 1371348.973 2354540.319 223832.9462 4714248.289 999366.6327 1162283.651 1144095.264 3219351.529 7595516.422 8287077.065 7874115.808 6576603.229 8203651.098 8197739.713 1205320.883 1168982.598 1021924.848 0 1309543.778 0 667081.055 1286689.363 0 0 1531102.348 1182990.687 1636636.149 954172.6175 0 0 0 936164.9766 0 1373423.827 903717.0477 3724860.463 0 7842255.637 945294.8072 0 3068166.968 6834148.172 7989937.07 0 1383220.989 552796.6706 1060108.277 1227457.306 0 5775715.798 917371.6507 1777238.116 762143.7793 8116904.613 8000501.026 7178245.255 1780209.98 - - - - - 424.6544 57.6 4 424.7145_51.3 0 0 0 0 1191721.452 3140284.133 703391.1001 0 894141.5315 0 0 726759.6089 1842020.101 437507.6073 1355571.018 1000706.591 0 1498508.994 0 0 0 3908415.143 0 861629.9144 469122.5953 1926254.257 0 815526.6898 0 0 648938.2531 988186.0405 870702.1366 0 0 0 302453.1175 0 0 0 0 32756.9099 0 0 945058.0397 1263804.819 0 0 0 0 0 0 761389.2883 4506115.728 0 1420355.674 0 0 0 1942229.796 231107.8987 376511.6013 0 0 0 54764.41583 29293.37141 0 589246.1344 0 0 2201208.545 586326.0136 1073044.921 1488747.208 0 0 563175.5825 1125133.627 623355.2796 0 2615453.131 649677.9079 604053.4979 0 325173.6959 353292.7225 1384145.892 1015879.284 2149185.691 0 2362453.88 1565049.408 1000743.371 0 0 0 0 0 0 480142.5467 943293.4337 475424.8401 985398.6046 218027.7048 0 289174.5383 0 0 3758851.565 1158930.828 0 482533.6689 826507.2214 1315004.219 1465290.42 713823.4562 2037716.866 0 1421380.345 920208.2945 1541140.977 0 1250851.429 0 1219896.377 0 0 0 1380298.865 2946224.364 836329.861 0 872154.1296 0 1902542.17 2044745.023 0 0 659316.2885 568732.8478 609938.025 0 0 0 0 0 0 735030.2435 457395.3906 673941.6011 1873634.656 475080.896 1626024.359 274269.0615 367450.0446 0 0 0 1377564.809 964622.4371 0 0 6874134.716 0 414146.2391 1843331.423 627623.8892 698058.1995 4093753.015 0 270036.7968 0 1216971.025 0 0 2037739.255 2386601.935 0 389745.2604 831301.0442 231739.6749 0 622356.1118 570909.5722 709325.3145 1787553.461 0 0 0 0 - - - - - 424.7145 51.3 4 424.7426_57.6 0 0 3163077.337 3465009.37 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2445510.132 2213960.359 3011795.299 0 5312720.812 0 1597603.725 0 1463561.272 0 2865498.084 1362049.092 0 0 0 1770393.406 0 0 0 702687.0173 1748018.845 0 0 0 1635387.77 0 0 0 0 0 1825483.338 5452118.043 0 0 0 2130518.625 0 0 0 0 0 0 0 0 0 0 0 0 0 3060975.493 2344445.691 3773992.471 2691717.533 3226584.929 2753188.213 3104483.969 0 304081.2091 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5612191.103 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1273311.294 0 658433.3888 0 0 1005260.56 3803959.799 3620448.845 3326475.478 1988542.121 3837997.075 1162751.683 0 0 0 4035800.361 0 0 0 0 0 1022286.026 0 0 0 0 0 0 0 0 666382.9186 0 0 0 2260154.515 0 0 0 0 0 0 2198437.811 0 0 0 0 0 0 0 0 3950261.076 3982912.958 4890638.372 0 - - - - - 424.7426 57.6 4 424.7766_141.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1329886.34 0 0 0 0 0 1165916.076 0 0 0 0 0 0 0 0 0 0 1594368.488 3353099.741 3322778.773 0 1960630.784 1812289.622 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3386592.107 4056723.087 1096606.881 1765648.082 1761003.196 3103709.037 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4955313.956 3378896.29 3230968.54 1802380.774 2920595.205 4629971.982 0 0 0 0 0 0 0 0 425000.3439 301436.8024 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4004960.754 4999941.551 4655770.719 2922085.469 - - - - - 424.7766 141.5 4 424.8183_25.1 0 0 0 0 181105.0404 0 1082242.712 0 1416938.044 3880920.71 0 0 1344139.063 1228698.533 1513997.251 1154324.268 2736580.044 0 1549697.683 1540702.424 852845.3024 0 0 936082.3483 0 0 494159.4746 1976438.604 316018.8107 0 920847.616 756052.6428 0 429316.0841 3427767.289 0 1578948.587 3669276.048 425945.9119 979877.3468 797931.8124 540829.609 962690.4502 740673.3647 0 0 1103929.758 0 0 0 0 0 0 0 1926846.355 1777055.293 0 1197126.671 921369.627 904090.0277 949750.1736 601647.3472 839517.0181 0 829755.4039 1749874.38 930098.9656 0 1472482.9 609126.8916 2246725.211 1730727.122 0 0 4279104.246 1215821.782 2657552.139 789446.7303 608212.7511 0 0 574442.0572 1062412.599 618257.9832 1832692.228 852787.9942 898825.0472 0 637787.7746 551488.2237 0 3175241.623 0 0 0 0 0 0 0 0 0 0 1142549.496 1265807.229 1507781.588 722888.5867 1543675.12 1636609.065 3264207.737 1542015.842 1848887.731 0 1625848.213 0 1464515.155 2131039.639 1243631.708 1169138.638 913153.2789 742396.2604 0 0 847051.9961 889667.1557 839202.3707 370103.0535 1296838.824 1190714.048 0 3428281.43 740516.2173 1191449.84 589291.0409 1040189.613 1811187.227 1513169.575 468540.8808 897601.7236 1791032.095 820499.0366 0 0 0 0 0 0 0 0 0 0 1365714.568 4549515.441 1232741.57 0 1186870.83 0 0 0 2489164.992 1090068.505 1266120.248 0 0 883118.9168 1771165.374 839352.9832 0 0 0 0 780360.5704 3819388.506 1791870.321 1652640.715 472293.0509 2674224.68 1144439.084 3600587.274 1053795.13 1427094.278 572297.7098 1630104.286 2548085.724 1139692.693 0 0 0 0 0 0 0 - - - - - 424.8183 25.1 4 424.8501_60.1 972467.0529 2290562.63 3055205.067 2388940.973 0 0 0 0 3223661.742 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2436093.89 0 0 2581972.806 0 1122067.57 0 0 0 0 0 0 0 0 0 0 2013292.644 2098134.863 1776800.793 3239949.507 2225427.182 1984836.039 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1623765.358 2041086.214 3328625.828 2762009.829 2131486.677 1737827.357 0 0 0 0 1974833.797 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1896845.927 1460961.719 2562114.583 2481249.497 2590130.429 2411900.838 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4625334.659 0 0 0 0 0 0 2374624.167 2182539.113 2480423.179 2130360.505 C07099;C12831 236-Trichlorohydroquinone;346-Trichlorocatechol 2M+H;2M+H Multiple NA;NA 424.8501 60.1 4;4 424.8668_77.2 0 0 0 0 0 0 0 0 0 0 210635.9385 57043.14256 0 0 0 0 283349.3103 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 35971.96771 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 101195.6636 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225078.9986 0 0 0 85331.68337 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206632.5485 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79412.82466 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 424.8668 77.2 4 424.8718_79.7 1534283.707 1663376.395 0 0 4855304.024 5017910.252 3413731.196 5380315.919 4789032.188 7471765.15 7356001.937 6280037.207 6379493.726 6035402.35 5357561.573 8867097.936 6178748.147 4752189.648 5842643.813 5229074.499 5594521.433 8780925.46 3941398.4 5448414.46 5059681.34 5024014.46 5782657.077 5130765.297 8275905.067 6407496.169 6844864.276 5566882.72 6317406.307 7010726.842 7528169.331 3344671.509 5494357.461 7488056.005 5051449.774 5617377.201 7832606.141 7853516.554 8686405.268 7873479.993 4710048.439 5356896.912 0 786094.2123 0 651094.8944 685398.1567 709405.8155 3348231.198 3131599.345 5656947.8 4838429.352 5563616.662 5260635.046 5400432.467 6541813.531 6191453.759 7236522.726 10448498.95 7812873.269 6676237.365 4989340.761 4832631.786 6566458.748 5709827.373 6836090.857 6113251.713 5496950.996 2674726.95 3087637.243 6932208.035 7485471.131 6374337.136 5380407.757 5587057.426 6568134.024 6542552.717 5681995.956 6131578.916 8769387.62 6635420.574 7682888.917 6879795.713 6988133.275 5270205.954 7347668.956 4654063.237 6071863.661 4132485.487 3934455.152 689043.2716 785948.0673 273019.8231 1024204.462 1140456.402 901413.9301 2599008.349 2464981.72 6660377.411 4840747.483 7286797.035 5244039.045 6871539.946 6286376.486 6537209.031 4058076.217 8259117.74 4921362.151 7769650.88 6036020.124 5730757.582 5368819.509 5616396.903 6312927.893 5970596.162 6337970.601 2500625.391 2552411.798 6443755.61 6536463.775 8592544.446 6714299.232 6501678.849 6243980.379 10578245.35 7956305.823 6853435.566 5867689.803 7808065.437 4891234.994 7833516.302 4681761.999 5679897.274 6177611.461 7021864.895 4921175.921 3465372.297 3584527.134 646679.3118 842949.513 911629.2995 962367.9252 1107401.11 1226752.346 2846264.925 3038033.72 6344148.639 4404621.922 4587190.732 4231363.773 6094270.509 6466809.019 6799930.789 6074620.163 5470076.265 6353543.469 7978058.983 8434534.194 5624248.905 5767932.501 5414353.424 5684224.312 5583520.184 2873913.234 2855289.406 7756217.777 6834689.87 6771104.097 3786601.476 5691211.516 7538962.595 9634624.371 6554467.477 5424871.838 12424619.8 5376538.427 6077906.742 5886171.257 7238042.206 6022971.519 8348265.44 3995685.34 4099458.995 1330111.955 1530532.733 1472852.845 3210303.316 - - - - - 424.8718 79.7 4 424.8956_15.4 309862.5973 271600.1144 267539.8477 289488.8357 331800.1681 333432.1241 372483.8258 330475.7647 360393.6504 360970.9362 325540.1146 0 331373.8044 335683.8238 340083.7542 294639.0949 280956.2103 0 343235.456 304353.7645 327495.1437 366674.5761 266173.7 385011.0686 418076.1961 437008.8841 384912.5946 363156.0946 385761.7541 242127.859 329811.7791 405619.9545 351040.7656 385109.8993 428713.8806 466439.3951 389814.7065 454124.799 410083.7503 426283.4293 391874.6318 382912.4316 378147.5053 410552.5719 471502.9544 491403.6128 530068.5545 530424.6306 491721.5124 422981.7412 373613.2363 397105.9534 433072.6703 381838.2053 338794.443 348175.6427 394209.9252 381006.4669 409544.6485 466446.0455 426198.1081 462448.3014 440247.5825 342995.7086 254112.8782 266979.3839 351237.8108 413605.2142 353522.7552 306850.3911 366139.5316 344999.2533 436532.5361 483496.1643 418103.9743 382574.9324 319266.242 333133.222 269911.7551 229131.6505 260094.4379 301870.8634 277964.3539 379132.719 425002.4192 408784.0387 358624.292 456942.8367 408944.9869 453501.6617 423925.105 390986.2898 450970.6224 407450.7651 379835.699 436839.8951 422587.1587 455327.1891 382791.5801 419635.5347 442490.2799 464331.4991 391301.2846 392100.7189 412169.8984 405363.4394 403152.2447 405756.633 430132.5568 326577.2096 361502.1959 270587.6058 270131.5488 251983.4133 277479.4643 353566.2692 391026.2567 265261.4049 403172.5567 400343.2534 488247.8076 504955.5678 448736.3046 463357.7075 397161.5289 371250.4897 372532.9649 371149.9674 0 354100.3126 348027.1626 336348.7807 283470.18 334640.4942 379232.6744 387633.2574 393126.9955 407048.3004 364542.1809 373910.6249 360204.0048 415988.8573 401087.8303 422841.8709 382880.5379 363204.1983 353797.9161 377916.8193 399765.9843 448344.4971 374576.6405 389982.9594 407607.9653 423844.4832 401924.0647 383662.6913 146757.3331 231359.8181 341773.5453 389681.5653 409457.5535 222770.9037 248249.0836 278352.4625 337441.4139 385283.7769 378964.6008 423477.2956 467364.5429 446933.077 372719.6812 371328.4633 391258.6976 403388.9932 415550.138 397109.1293 421915.9974 396892.0928 496450.7165 387791.0268 425029.0386 392938.2055 404479.6359 390404.2015 367723.7455 457466.0382 470474.8541 451584.7572 449719.0619 418979.8615 440753.6779 C05705 Selenocysteine seleninic acid;Selenocysteine seleninate;3-Seleninoalanine 2M+Na Unique NA 424.8956 15.4 4 424.905_48.9 0 0 0 0 0 0 0 360492.6484 1623181.766 260015.8022 0 0 0 1384772.612 1788935.649 2319153.837 3470221.501 222368.8505 568371.8833 3578688.196 2046131.558 457509.6068 1009304.985 209465.5499 747803.6791 1202912.5 2299894.208 1012526.231 362165.8576 0 984261.2925 3012352.605 1007722.857 608041.7814 3942629.252 0 1249376.493 1094749.069 0 1257931.146 261963.1022 1927081.496 1354196.389 2103877.882 1776113.761 654537.1516 0 0 0 0 0 0 980588.1815 629776.0149 1882534.744 0 0 1766174.56 0 655496.6181 202565.8397 0 0 853634.735 423188.6794 0 0 398700.6667 2203825.796 653449.4435 0 1745078.447 0 0 1608917.558 1198880.87 0 0 0 0 0 1324982.6 0 1697339.562 651773.7486 6981314.607 0 0 0 1901042.976 1627640.223 798126.6257 2073757.116 953646.7295 0 0 0 0 0 0 677986.3934 444304.3002 1437490.157 589932.2668 3115662.374 0 3359687.148 1332000.078 418369.6587 3950025.305 852705.0035 752828.8596 879934.0265 926534.5428 0 826823.4054 582016.2814 608981.7886 0 669811.6863 0 0 657738.9888 2350619.215 1727513.876 1278800.536 0 509111.5212 2064800.921 1537427.849 865388.7047 1890078.445 2482548.079 0 1373486.163 1022944.466 1657881.256 819471.7208 0 0 1850379.595 705106.8553 0 0 0 0 0 0 434464.9496 350388.1452 1215136.763 0 0 0 1431567.364 428935.1073 0 0 587192.9193 658657.9067 1504135.695 1906879.347 0 2694686.482 0 1611354.769 600074.2214 0 0 579928.8887 2672735.62 0 0 4759246.181 1525300.329 0 2560467.247 991254.9946 729178.1087 1220719.105 579687.9821 2440357.768 1043472.015 2567694.867 1229846.034 1271972.923 924338.8645 0 0 0 0 - - - - - 424.905 48.9 4 424.9866_67.4 2769798.329 1863419.966 2714550.88 2758676.347 8904815.657 8798565.44 4546538.072 4645970.966 5229091.655 5557853.295 4171212.21 4511977.779 4770275.484 5769776.39 5012922.461 6086957.01 5580526.544 5456850.133 5385434.121 2406088.434 5365299.747 7414997.593 6117225.16 6303210.502 8790012.793 8028322.44 5259101.242 4723129.436 5622138.638 3020192.984 5522685.673 5699095.452 5798137.55 6147092.597 5862241.31 3030418.142 5402299.977 6809297.635 5204882.613 5818567.56 5988903.826 7431058.244 5417794.387 6119550.337 8246625.309 8524768.365 2913109.698 2577219.515 1953393.945 2668894.916 6476361.039 7597370.132 7710077.056 8091214.128 4648001.533 4197455.131 4128397.308 4221246.738 4408178.557 3934268.975 4087532.54 5460293.058 6249667.274 5250851.785 5053345.223 3976435.574 3300503.944 6074483.679 0 4202462.548 5460252.362 6016747.441 8141853.58 7620545.482 4315202.566 5727732.187 5142557.489 3943015.969 4608178.765 4516722.397 4106412.432 5233784.885 5091499.001 5356224.455 5294187.393 4274808.711 4209404.152 5084053.39 6818072.467 6853151.224 6801120.053 6894839.307 9654284.248 9444670.351 5526393.477 5271889.916 1865959.485 1838950.59 3011666.864 3521075.765 7386929.173 7489117.202 3746504.456 4148838.651 3983297.418 5317386.624 4078398.882 5519929.894 4830515.483 3136743.929 4410572.702 4232546.005 7566443.71 4968089.314 4334322.176 6279296.265 4771298.481 5461248.17 6040868.986 4872608.092 7001969.38 7462053.986 5838038.636 5518952.016 4082194.206 5462052.897 4866787.389 6837056.556 5593950.243 3009347.625 6763071.471 5279329.401 5836910.663 5607311.411 7314835.195 5609126.566 6207599.225 7361442.86 7571288.795 8598599.624 8509525.469 7785412.889 4161976.033 2959126.829 1005558.897 1624092.847 1583711.562 1575814.803 6185179.366 6426862.945 5780302.968 4085874.167 5052888.68 4902472.268 6304643.81 6779869.212 4469868.316 5357852.297 4356654.289 4318832.481 7089937.916 6854118.236 5610169.193 4809862.425 3707063.333 6349307.011 5971978.241 5790838.144 6145008.941 7348316.769 7167985.976 5153433.686 5430932.169 5224025.552 7172665.076 7501927.017 6996168.166 4929117.075 7991250.346 6592688.848 6485648.43 6317913.054 6281714.121 4754043.202 6482969.122 7266665.955 7043549.433 1264571.967 3356427.729 645690.6511 1211475.79 C16618 6-Thioxanthine 5-monophosphate M+2Na-H Unique InChIKey=WMRIOGFRJLQENF-SBTUYZBDNA-N 424.9866 67.4 4 425.06_85.8 0 0 0 0 0 38165.62541 0 0 11154471.2 255617.0005 2317170.745 6610375.689 0 0 0 0 0 0 0 2622511.933 0 298623.0942 446477.836 493268.8887 109431.9312 92555.77784 2785980.518 746951.3151 0 4356956.703 0 0 440269.2098 1115064.538 0 31020683.51 243596.463 0 101398.2591 1390115.932 0 0 0 0 64772.72769 0 0 0 0 0 0 0 0 0 3400220.688 0 633681.4591 0 0 2473529.43 0 0 0 0 0 0 98459.73212 1497613.311 11792541.87 1720225.254 8425251.881 0 0 0 1597580.806 2757659.591 0 1405515.044 0 894233.4102 0 835410.1856 0 1192260.629 357140.1777 0 840421.3548 1235482.12 841178.9884 0 0 236060.5444 0 0 0 0 0 0 0 0 0 256535.3748 478784.0159 3565897.078 0 238647.0314 467020.8878 0 385146.2113 26499735.29 0 270964.1765 0 0 0 0 0 406908.189 422468.6913 0 0 0 0 0 469731.3006 1442193.743 0 1386652.205 1343835.944 513815.6411 445460.8724 416466.5091 2833303.693 0 2275373.504 0 533821.0933 0 0 0 0 279780.6124 0 0 0 0 0 0 0 0 0 0 1637205.325 646192.7457 0 0 1277420.951 3589577.555 685687.5398 0 0 0 0 0 0 0 0 0 0 0 0 0 8073147.802 0 0 0 0 52639.28821 0 0 2398571.041 0 0 10150894.68 3508582.622 0 0 0 0 0 0 C13967 Carbenicillin sodium;Carbenicillin disodium M_[+3] Unique NA 425.06 85.8 2 425.1357_105.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 548990.2817 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 510473.0302 599260.8978 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1111196.752 0 0 0 0 0 0 0 414018.6362 354501.944 711533.9452 0 0 0 0 0 0 0 717541.1723 0 1462617.253 779455.7394 0 0 0 0 0 0 322353.9013 391960.1507 1051220.337 0 1487531.052 1585590.938 0 1024367.193 3802641.566 1088734.156 1763134.812 829261.5294 1104918.176 0 2746569.627 0 0 688574.7573 953995.1825 1215608.886 1277737.179 1422307.004 0 0 0 0 0 0 0 0 738235.2005 0 0 0 701077.4403 1324103.944 469292.7096 1235773.819 0 691028.9693 3468301.9 2176319.953 2317706.845 1307833.549 944196.6221 1535390.915 371932.4155 0 0 1943608.297 1807856.677 951037.9911 0 1364608.952 2155563.764 2080673.365 2456092.089 264150.3015 0 1230807.044 3476965.728 1205836.944 602001.4784 514311.5414 1557056.932 1317711.042 1049855.524 0 0 9451745.933 0 C09020 Adifoline M+H Unique NA 425.1357 105.9 3 425.1872_31.6 0 0 0 698916.0254 4777007.77 4534125.197 0 802313.5339 4660646.448 740315.2495 814660.9433 1248127.678 2868117.48 2136752.956 702363.8675 0 740242.6329 0 0 694317.4309 894595.0704 0 1097213.035 754132.9548 3765828.207 3516685.383 957759.3306 0 0 0 0 0 834471.8775 1332000.303 0 0 1107340.386 0 0 0 0 0 0 0 3277164.182 3407062.638 0 689712.8993 959271.948 0 0 0 3570902.483 3561842.213 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176500.1335 0 0 0 3362268.145 3879288.766 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3426545.311 3789080.907 0 0 0 0 0 0 3202707.545 3127497.247 0 0 0 0 0 0 0 3574542.353 0 0 0 0 0 0 1095034.149 0 0 0 2969730.707 2723871.853 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3118403.251 2722600.854 0 0 0 0 0 0 2456272.077 2777999.478 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2733035.05 2604185.216 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2639998.755 2955623.793 0 0 0 0 C06914 Clindamycin M+H Unique InChIKey=KDLRVYVGXIQJDK-NOWPCOIGSA-N 425.1872 31.6 3 425.2143_11.2 111892.6498 0 359173.1029 122662.3863 2540426.245 2974068.663 198145.8031 133632.4161 2299937.751 151603.2479 140544.9791 120369.3939 72487.98756 92819.28864 115657.9204 104376.7642 79847.85199 120209.7088 88340.16766 136602.6199 122365.9155 144892.1996 213738.7621 111636.4819 1202402.587 3003656.509 490179.3003 144933.4185 110367.8557 0 150519.0381 152557.9999 115826.7653 107570.7713 61862.36458 0 134441.2226 122623.9153 68498.30291 81340.28167 83161.85193 91901.1757 109751.7094 118991.4612 1784520.995 2694063.758 117145.4649 51223.30729 120183.7562 101641.9787 0 0 3429396.525 3014191.993 141652.6611 84373.43143 82098.60624 199679.0538 96265.64744 89012.69243 98546.89524 115654.2657 71986.36907 176700.3527 417758.2688 128716.6191 174630.2863 78126.37855 161723.2988 74829.74764 152567.418 99229.83214 2394809.209 2318344.437 178249.8824 172958.5742 119352.1565 119650.3488 80729.06238 1138006.827 93964.52016 128606.5173 121722.7091 535547.6039 165340.1424 84991.22477 144628.7735 82240.51521 153992.0127 156623.4454 99358.59006 183298.3551 3030276.641 3354313.072 211028.2539 84582.77774 133617.6776 124281.6695 0 80293.01688 2053874.17 2513760.55 97641.38492 116368.9047 134246.364 119808.4282 159853.2754 350715.4739 375134.6436 161880.3958 195606.1264 108894.4363 111391.5538 94506.11901 161190.217 133935.5595 123777.5598 133423.5246 84331.23525 147279.1327 2693453.084 2829815.271 991015.7504 124220.3356 111783.3328 1130981.822 170455.7737 96085.29515 166094.1739 126717.1085 141908.969 123998.7754 172655.1805 137666.936 155959.2606 180644.7849 123854.7441 176172.2328 117353.6932 115528.4922 3539011.802 1239181.748 181999.9889 0 0 127121.0222 0 123286.9781 1396163.6 1545003.288 194970.8985 101933.3051 143887.8246 130677.9783 337769.2171 95038.93173 0 158533.8388 80218.9916 94769.51703 85711.30021 100628.008 126779.9909 181797.7131 100143.9567 98778.33961 205837.0074 3413668.573 2376826.3 0 0 46705.4224 37781.91293 98427.71684 52181.10573 42137.09539 0 118193.2498 153910.0942 0 1918168.656 86215.17391 82973.2454 25362.83294 46352.88133 3368971.523 3281457.996 109799.6177 0 114091.2831 0 C09776;C17032;C19952 Didrovaltratum;Didrovaltrate;Nigakilactone H;HT-2 Toxin M+H;M+H;M+H Multiple NA;NA;NA 425.2143 11.2 3;3;3 425.3239_25.5 0 0 0 0 477576.7313 388596.8787 0 751689.8795 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3787340.902 0 818787.5706 657808.1111 0 0 0 0 0 0 1079147.008 0 0 0 0 0 0 0 0 0 0 0 961964.6223 717863.2155 0 0 0 0 0 0 724307.4515 858453.2955 0 460309.0092 521801.194 0 0 0 0 0 0 0 0 0 0 4636600.489 0 0 0 0 602336.1174 850464.7403 0 0 0 0 0 0 0 0 0 0 0 0 0 3830846.603 1405676.76 657142.7094 0 0 889649.2464 554025.0486 0 0 0 0 0 0 783229.2477 1043662.898 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1055281.767 976280.3997 0 4815133.083 0 0 0 0 0 0 68306.13924 737132.7182 0 0 0 0 3446429.918 0 0 0 1096414.629 1049973.883 0 0 0 0 0 0 915162.2731 828931.8845 0 0 627872.2143 0 0 599872.9401 0 0 0 0 0 0 0 0 0 0 0 872243.605 758821.2207 0 4043959.12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 952981.9946 789336.3689 0 0 0 0 - - - - - 425.3239 25.5 4 425.3455_25.2 14557917.14 25865389.82 14467720.16 14909194.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7176511.763 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14822659.63 13226697.45 26440507.08 20834341.89 13815945.58 13591607.79 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14047420.65 15612160.35 23083526.55 19305476.77 14319345.19 14511669.37 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13894492.91 13031432.08 21905858.76 23927509.5 14385836.36 14537077.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14198508.55 13312497.3 22817103.14 19159799.06 C14153;C14287 alpha-Tocotrienol;44-Methylenebis(26-di-tert-butylphenol) M+H;M+H Multiple InChIKey=RZFHLOLGZPDCHJ-XZXLULOTSA-N;NA 425.3455 25.2 3;3 425.8068_27.1 3926852.297 4485749.643 1450193.392 3404833.832 0 1870383.681 4822510.327 7879848.409 8797696.947 7174078.383 7697602.639 9575780.746 11217595.27 8454708.621 9067086.107 7386398.085 7031815.706 7702706.924 10487510.62 8897925.983 8413256.303 8189889.457 1497265.07 11164667.91 0 0 7410934.677 13949611.56 5584717.154 0 12322350.77 7685865.477 0 8701996.035 8552093.276 3162911.682 8490776.459 6543432.671 6728565.555 8716955.28 8167189.18 7208443.837 6938047.471 6681179.842 0 0 0 1571663.806 0 0 0 0 0 0 10652849.84 5568948.487 0 7712422.425 8626733.862 7831545.183 7366275.178 6131973.71 7542408.169 3311217.001 6283350.585 11744236.49 9259528.104 5066343.904 9080035.355 4344143.412 16049216.16 9278110.471 0 0 6765980.433 9211089.512 7722523.968 4977321.002 7123338.227 5286305.696 7553958.403 5728261.728 11570998.7 6697268.461 8883322.043 8665921.875 6395723.699 6452770.607 6851842.673 6620061.691 5491849.999 8309787.916 0 0 0 0 0 0 0 0 0 0 7116671.099 9302406.969 5304429.637 4874469.483 10588643.76 15293168.52 15549854.72 8163691.461 5351511.027 3486302.565 6482664.79 9605228.856 8731329.407 6062803.968 5999499.183 9414760.296 6813293.463 8083748.594 0 0 7869077.117 8005781.768 7511723.398 6368954.554 4369325.887 6385272.248 8366810.852 5245767.947 5524921.409 6995978.055 11543589.07 11223807.94 4877734.413 5102167.831 5772789.435 6127668.562 7636516.156 9426769.195 0 0 0 0 0 0 0 0 0 0 7714402.929 6235744.605 4590721.167 5155603.52 7716815.074 4548952.436 0 0 9282359.045 5640054.805 7329405.519 5945880.822 0 5270043.82 10704555.88 8431612.402 10255581 0 0 9039063.211 6391439.218 11073197.1 7079942.432 8609260.13 7602711.668 9898979.177 6544882.207 16585215.1 7995797.546 9391182.245 8377507.147 10301760.18 6674942.084 6224853.351 4312901.684 1203741.498 0 0 0 0 0 C18960 Isobenzan;Telodrin M+NH4 Unique NA 425.8068 27.1 4 425.9039_99.1 0 0 0 0 0 0 1712660.461 1568816.765 1037674.909 1161434.422 1272584.325 736009.3465 0 1285183.285 1568445.807 0 1169759.773 1386236.271 1234748.003 1567441.598 1230743.393 924081.1407 1152995.87 1476238.42 831505.5574 843813.7265 1473542.714 1358581.865 1226525.399 6389436.268 1263530.468 1618660.999 1104618.112 1457729.969 996595.6143 4544715.735 1153541.953 1111296.241 1292210.974 924575.3568 1193202.102 1068865.051 1395561.296 1526926.727 0 0 0 0 0 0 0 0 1776373.216 2386907.791 2117341.767 2880983.164 1819715.796 2043269.195 1962495.049 1093740.818 2120341.267 1812522.023 630076.5658 643241.8843 1163232.767 1210007.506 1445268.482 1323463.238 941832.0751 697686.3856 1780415.992 1366272.602 1898496.008 2193491.628 1306237.612 1470004.767 2177372.126 1769644.518 1976438.028 1292169.599 1138527.576 2422731.773 741793.7254 876919.4239 1967211.952 0 1040650.193 2131472.628 2464251.763 1164148.693 2488399.261 1603272.813 0 23131.26954 0 0 0 0 0 0 1783367.094 1926573.951 1148578.721 1751274.928 776317.2917 2332949.618 1870204.096 2788391.478 2625476.391 0 407093.4318 2089649.644 1755944.765 1743671.246 1910045.493 2456885.449 2236732.232 1987908.087 1612996.662 2001488.759 1886743.15 1995519.018 1601672 1454983.956 1036045.066 1078163.106 1663128.542 1581699.16 545564.9266 547595.921 0 1374108.329 1229070.678 2131526.496 611290.907 2281506.681 2327979.202 2195884.26 2175570.97 1848955.054 496183.3768 502325.1553 0 0 0 0 0 179678.4355 1951502.427 1956646.012 2014407.116 1990789.751 1938424.316 1896064.53 1574559.322 1537679.845 2586293.483 4167778.856 1398293.712 1306697.993 683725.0027 1259817.651 1111723.082 986303.0516 976260.9704 1080022.335 2157115.217 1783681.026 1912692.771 1862387.788 1045430.184 720588.4715 2043308.275 1408238.088 1159614.697 1816484.864 1179410.345 1678134.292 3026421.88 1053818.457 1053115.202 1186562.494 2141512.602 1428994.777 1936636.187 1110707.024 1172679.56 0 0 0 0 - - - - - 425.9039 99.1 4 425.9496_69.8 2904661.301 1889744.14 2743279.988 2079900.641 1225043.519 2221883.827 356456.7145 130475.5987 830259.2203 648497.1415 832831.0139 922891.2333 3667078.356 908577.2556 593230.2297 521369.9663 268516.2311 102167.0555 1069366.64 342593.7038 809210.4559 539800.4498 1864894.329 204989.0426 2146867.339 2193300.586 1229528.924 560630.8196 941858.024 0 448835.1608 745309.7336 1016249.047 988268.9136 778691.6561 497044.4655 1328570.449 1040778.492 647340.5501 1677134.988 755175.3876 810218.4518 994277.6269 727599.3251 2331899.883 2135143.968 2257767.88 1634449.621 2526952.403 2064970.039 2109377.859 2401051.931 2161732.389 1722820.742 538395.3372 436202.1915 363197.121 2839930.657 519324.1088 1842496.646 1426446.666 832170.6539 933376.184 215070.4738 1523341.134 698879.6068 297892.4001 1242911.055 2035566.563 699187.0103 584728.6813 598012.4386 1196379.316 1177809.09 721337.0705 430258.6204 202504.4275 496374.7994 287259.7259 783088.9913 621412.6065 2092328.518 834492.9677 1051963.749 1013248.78 3203264.855 1030988.363 445686.7898 287704.0439 1206487.878 230148.5084 249362.5378 2027134.985 2090584.82 2244555.405 1793827.035 3031714.494 2624158.319 757547.3995 1263117.021 1371692.332 980740.3489 713493.3458 190593.69 2512894.285 327190.3307 665620.6944 590481.8013 488074.7198 2639829.399 1184650.483 1962778.034 820261.2478 412333.2489 664864.3083 2280215.196 704356.3578 466272.24 581144.2785 1435176.843 1093134.907 1002347.486 377290.6057 1382842.131 1055669.946 1001893.2 2258573.339 322565.051 2883961.848 2429908.9 455224.6551 781627.4743 1294433.221 697019.9645 1293263.759 801408.3817 521804.1522 1446636.531 1325355.167 419453.5319 1782580.003 1604843.229 1762974.645 1132308.307 1964567.272 3683853.91 2458855.195 2151886.836 1163398.668 1117215.697 377141.2548 287806.6775 434788.2916 1037300.829 870523.9748 341530.3464 910737.9509 2921226.992 1177214.942 621853.5259 727731.8793 1206313.313 440531.2028 665877.919 752133.269 972395.5616 478991.0854 1607064.123 1048848.656 492456.5406 0 475537.6515 427714.6262 435474.337 856629.016 202422.3006 294640.4807 583093.0452 1322103.61 576758.3654 1079041.909 493838.0592 904887.8904 0 989449.5204 1813500.714 2052962.489 2213071.431 1404154.937 2241591.269 3293318.179 - - - - - 425.9496 69.8 4 426.008_84.2 0 0 0 0 1767488.859 885838.8438 0 375027.8617 1489560.988 1255316.309 1616233.842 3353164.284 2664104.656 1871700.403 693294.7867 1109116.338 1117049.419 371745.0298 876695.1158 786329.4938 2530400.505 923458.0382 595893.1879 958040.0866 2154583.408 2219318.139 581094.0039 3513759.11 1349309.191 1187268.796 221778.109 435707.3707 2921517.752 2268564.361 782548.0365 2348771.455 4625559.507 971466.0033 588654.3447 840892.8273 119475.427 2914487.391 2026747.173 1735812.69 1751662.708 2415386.268 0 0 0 0 0 0 484830.9303 454353.0471 1302977.268 600063.9519 730873.4037 0 1061338.97 2023807.166 0 728636.1816 2151671.264 2969381.638 929529.4244 0 615758.6515 1266612.636 1766114.412 1207751.079 768616.1969 882575.4716 436553.7455 370498.5378 1574975.675 2790532.035 908666.9941 704478.5374 1002160.709 1448400.665 776277.9774 2582745.021 5534233.328 2760719.726 1085439.707 2679678.941 1654412.153 408276.9603 767742.2897 1631543.596 879852.8005 1274427.82 2183995.931 2150324.774 0 294989.446 0 0 0 0 367303.3512 374558.8594 3645016.024 1168601.34 2456141.545 768322.521 736252.324 550967.9085 891980.1976 4074810.556 1318004.928 1201370.039 2965249.584 1643352.804 692849.9248 484308.0755 576252.4616 863950.2896 1345572.457 1885649.353 401781.7304 349528.4618 1130537.225 1461773.887 1280278.667 1842238.448 1590978.072 1651625.275 3643120.576 1122149.075 1493767.531 1221633.746 2016030.071 1236289.362 2384400.644 943646.5612 753782.9248 1174267.611 1542162.196 611894.444 1489980.717 1443937.415 0 0 0 0 0 0 0 0 2510818.327 0 0 1589600.093 878181.9283 1316667.116 1418268.037 2413851.519 1148216.775 1862840.627 1271014.006 860331.5649 1663184.137 691450.5479 0 1932701.4 1606448.845 0 0 1419935.216 2275995.593 1143707.712 143943.4856 1911899.553 3126286.263 4552239.199 1065594.086 1140339.072 1486161.798 1611264.498 2387184.367 2280066.254 1052606.21 3161038.729 544163.6856 1151100.18 1183970.129 0 274612.3843 0 0 C00112;C10908;C13743 CDP;Cytidine 5-diphosphate;Cytidine diphosphate;Fluthiacet-methyl;Adenosine 5-O-(3-thiodiphophate);ADP-gamma-S M+Na;M+Na;M+H-H2O Multiple InChIKey=ZWIADYZPOWUWEW-XVFCMESISA-N;NA;NA 426.008 84.2 4;4;4 426.3063_19.3 934626.0433 0 3228181.321 2345496.843 515999.865 542572.3961 961884.2651 1938801.544 1704977.608 1079358.399 3165774.238 2296284.959 3188811.72 2076980.901 1807157.09 2329353.63 1796332.68 1456990.124 2424449.004 2118730.864 1395357.114 1589011.69 551558.8797 3200364.436 572707.0633 610393.0853 1846455.005 4529277.501 1429851.107 7968839.906 3204785.407 1593054.148 577630.5401 1397941.326 3678979.157 14087739.26 1566972.681 880349.5272 1330900.08 3076919.083 2597238.406 2787683.44 1463811.539 1069143.206 529793.5394 566365.7372 2413535.394 2876600.942 2804057.825 5206626.699 3818219.782 3543246.912 44220.43549 0 2534722.484 806154.1744 0 2393789.072 2080518.976 2340667.739 2955795.079 2848786.204 3684805.033 0 2127492.073 4796067.551 5804626.87 0 4468588.643 2400063.855 7392903.091 4808237.752 105798.3264 70567.88086 2286848.593 4184354.237 3544052.166 1510819.298 3256798.332 699828.7136 1787053.771 3316668.518 4551794.046 1874695.551 2110859.189 2039190.693 2678471.518 1875899.002 1555446.412 974575.3481 810833.9556 2037136.573 50720.07014 0 0 1767359.645 4500765.047 1142861.345 0 3934496.588 0 0 2006447.321 2289469.449 1628281.722 1971595.29 6000409.188 9645090.642 7656835.971 3705171.015 2507250.781 1344217.763 3155032.565 4965821.82 4148139.519 3348983.143 3197901.604 5981622.021 2052087.585 2711412.887 0 0 2015828.131 2055432.865 1921325.231 1259014.698 1687554.708 2965094.105 2529021.009 1875229.723 1272254.595 2009265.54 3101797.278 2944380.89 1214089.472 1342692.734 707381.5841 2585300.089 2262545.257 4567856.867 0 0 4008368.694 2529647.843 2878634.241 1510920.687 0 1576408.773 0 0 2204741.35 1242412.333 559898.0682 631713.4281 2352989.693 493035.0599 9834340.844 7962087.37 3582057.762 0 3053492.241 1904230.742 0 2171485.194 5251985.631 3241560.422 4203483.631 0 0 2915114.471 1853746.878 3687609.294 3212566.495 3454870.69 3446516.258 3298723.509 2198360.532 3760227.814 2901634.374 2389222.394 3291844.2 3995020.191 2740860.02 2133513.722 940876.8741 0 0 0 0 1485372.834 5995304.133 - - - - - 426.3063 19.3 4 426.3238_26.3 4776114.962 3910488.253 0 0 370107.7091 301331.3145 881079.5942 1673268.12 1266489.052 1567454.476 0 2028055.871 0 1962419.96 0 2518112.874 1135109.871 1408823.36 2519656.86 1012883.399 2153005.213 1079642.522 0 0 0 0 2088549.011 0 1310309.422 0 0 1263942.822 0 1630375.215 0 0 1757662.117 1520622.288 1153645.266 0 0 0 926941.4294 1308564.327 0 868571.4086 0 0 0 0 0 0 0 0 2791269.65 1712868.796 0 1695200.922 1631288.042 1286421.618 2764444.364 2101658.274 3178707.016 733603.442 1541616.353 3323571.747 0 1316630.675 1123024.345 1104110.696 2543054.356 2074617.985 0 0 1023853.917 2481240.858 3061393.884 689844.7458 0 2288470.477 1359058.411 0 1864129.084 1407995.609 2686794.203 1488615.059 1274881.712 1032462.179 1066670.521 966261.8867 749468.0481 1648796.411 0 0 2383073.26 0 0 0 2193255.238 0 0 396375.4159 1968980.395 1968951.38 1767168.375 0 0 5439567.624 1950345.05 0 835862.6114 1301250.694 0 0 0 0 749545.5538 0 2678399.476 1686105.238 207196.6357 0 1909095.941 1497971.471 1858171.45 1325703.135 1475380.853 1176243.516 1335564.016 1003660.421 1030700.212 894762.3623 2507886.359 2824426.573 1383260.229 1057808.953 1501537.656 1827485.113 2645522.376 834829.3339 0 468278.0976 0 0 0 0 2891091.548 3312213.662 0 242227.2217 1664466.099 1004914.012 1830697.466 903031.3535 1745606.084 926753.2355 0 0 0 1567371.972 1492833.778 962972.6784 0 0 0 1651935.15 2199770.168 0 0 2102866.99 1123149.215 0 0 0 0 1589965.419 0 1581287.579 0 2006612.623 0 0 0 0 1001028.453 0 589693.8568 2494482.12 2118670.886 0 0 C00695;C01558;C04661;C17644;C17647;C17649;C17650;C17654;C17657;C17667;C17668;C17726;C17727;C17737 Cholic acid;Cholate;3alpha7alpha12alpha-Trihydroxy-5beta-cholanate;3alpha7alpha12alpha-Trihydroxy-5beta-cholanic acid;Bile salt;Bile acid;3alpha7alpha12beta-Trihydroxy-5beta-cholanate;3alpha7alpha12beta-Trihydroxy-5beta-cholanic acid;Ursocholate;Ursocholic acid;3alpha7beta12alpha-Trihydroxy-5beta-cholan-24-oic acid;3alpha7beta12alpha-Trihydroxy-5beta-cholanic acid;7beta-Hydroxyisocholic acid;7-Epicholic acid;alpha-Muricholate;alpha-Muricholic acid;5beta-Cholanic acid-3alpha6beta7alpha-triol;3alpha6beta7alpha-Trihydroxy-5beta-cholan-24-oic acid;Hyocholate;Hyocholic acid;Iocholic acid;gamma-Muricholate;alpha-Hyocholic acid;3alpha6alpha7alpha-Trihydroxy-5beta-cholan-24-oic acid;6alpha-Hydroxychenodeoxycholic acid;Vulpecholate;Vulpecholic acid;1alpha3alpha7alpha-Trihydroxy-5beta-cholan-24-oic acid;beta-Phocaecholate;beta-Phocaecholic acid;(23R)-Hydroxychenodeoxycholate;Bitocholate;Bitocholic acid;Avicholate;Avicholic acid;Haemulcholate;Hemulcholic acid;3alpha7alpha22-Trihydroxy-5beta-cholan-24-oic acid;beta-Muricholate;beta-Muricholic acid;3alpha6beta7beta-Trihydroxy-5beta-cholan-24-oic acid;5beta-Cholanic acid-3alpha6beta7beta-triol;omega-Muricholate;omega-Muricholic acid;Allocholic acid;Allocholate;3alpha7alpha12alpha-Trihydroxy-5alpha-cholanoic acid M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4 Multiple InChIKey=BHQCQFFYRZLCQQ-OELDTZBJSA-N;NA;NA;InChIKey=BHQCQFFYRZLCQQ-UTLSPDKDSA-N;NA;NA;NA;NA;NA;NA;NA;InChIKey=DKPMWHFRUGMUKF-CRKPLTDNSA-N;InChIKey=DKPMWHFRUGMUKF-NTPBNISXSA-N;NA 426.3238 26.3 4;4;4;4;4;4;4;4;4;4;4;4;4;4 426.3422_26.7 0 0 0 0 0 0 3408524.83 5651509.887 5769214.03 4923613.793 9770496.498 7342201.849 12633850.36 7027912.67 7994166.258 5507839.673 5962810.831 7891412.266 11634397.98 5608958.468 6649289.997 5465115.758 0 15831416.67 0 0 9581129.744 15288288.87 5378462.019 0 6510192.481 6192661.787 0 4753377.675 8277729.341 0 7921964.695 5048311.818 4859849.301 10195229 11104592.17 7233268.061 5378332.452 3551468.377 0 0 0 0 0 0 0 0 0 0 9574040.516 5197774.911 0 7650337.133 4728002.84 5357010.088 7953946.383 5346030.498 9551521.032 4787199.99 6799379.428 13129671.99 10760828.75 4958557.883 12873626.39 5264612.782 15421903.59 10260944.16 0 0 8470959.345 13881928.18 9820994.519 6946362.076 10822506.43 5239950.541 4454781.183 6023492.409 7234115.01 4968220.823 5397221.338 4597465.071 3891525.636 9205902.169 4791915.116 3682185.348 2376919.365 9459727.743 0 0 0 0 0 0 0 0 0 0 8396049.194 11004536.22 7952577.205 5888938.333 11484915.91 16708888.03 17509532.93 7908194.848 6046306.935 4925784.686 7331919.746 12231278.7 12580177.13 7495580.811 6467107.944 10755215.51 6223537.23 6407452.733 0 0 5359684.726 5582843.965 5277526.55 4611356.981 4751911.937 4930908.365 6229203.679 4636467.679 4739314.813 5232092.502 7815415.167 8821797.634 4817599.203 3845610.005 5425045.722 5383171.385 6395835.643 10543798.38 0 0 0 0 0 0 0 0 0 0 7002071.595 5536734.046 3325098.399 4450751.001 7869735.891 2402651.325 0 0 9631424.569 3223317.541 5924958.259 4589932.469 0 4562441.225 12935347.77 8762812.381 13919944.87 0 0 7466123.69 4691663.731 10307173.43 8879395.36 10364919.23 8275694.217 9588114.621 7894676.527 15773216.75 9769103.308 11898796.19 8048937.534 11009943.31 8206636.572 7478357.432 3692854.889 0 0 0 0 0 0 - - - - - 426.3422 26.7 4 426.3575_25.1 79138306.83 147293319.6 83763214.52 81277251.15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76354388.39 78383944.62 148560333.9 117219145.1 95274212.01 92870445.22 0 0 0 0 0 0 0 0 0 0 18250467.62 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100651284 98900541.22 126594278.9 118809468.9 80965433.51 78370870.12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 66113590 64563846.25 127282583.7 132144769.1 86686308.91 88265241.76 0 0 0 0 10815100.25 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86727888.29 87608280.21 134977458.4 118302390.7 - - - - - 426.3575 25.1 4 426.6501_58.4 0 2376447.154 1686261.387 1549520.255 0 0 0 0 0 0 136280.5454 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 897603.0798 0 0 0 0 0 0 0 0 0 0 0 1817216.645 1941206.341 2320673.817 2990480.209 2183676.42 2164840.12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2062834.485 2389526.898 2574442.82 2228884.639 2369977.878 2187803.998 0 0 0 0 0 0 0 0 1318813.662 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385617.6657 0 0 746442.6707 0 0 572239.9073 0 0 0 0 0 0 0 2473489.68 2338493.801 2230157.81 2493991.01 2949941.876 2815287.084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 510398.745 0 0 66876.89068 0 0 0 0 0 0 0 0 2654564.784 2881177.411 2377252.752 0 - - - - - 426.6501 58.4 4 426.7114_51.2 0 0 0 0 1608909.107 531393.7436 527295.6502 323709.7635 698026.322 480957.8553 107664.0116 639443.2793 2282516.168 0 933534.1996 2497503.301 466441.5751 0 306695.5085 0 1269488.906 2026468.79 0 408363.0574 979695.96 1408814.973 1333855.901 1200994.077 1131577.01 0 0 1466043.595 957516.1513 0 3583054.893 0 3680819.943 216749.9269 1326920.624 0 0 357175.6064 604744.3913 0 1270353.806 1478661.275 0 0 0 0 0 0 445465.3924 546922.7444 0 805936.7462 1105793.985 407072.3906 969331.5667 2242380.71 2320269.899 766107.2471 859774.9901 1079554.637 1862216.208 623641.0441 1206260.254 0 581230.4591 413003.1333 0 1046297.507 2191498.398 1020451.494 2077779.066 427249.1026 0 302063.3114 2170269.019 2997904.683 210836.0382 4148478.15 339689.8255 742573.5871 0 466583.5811 375176.6319 421931.6022 317308.4359 527350.5512 2657797.92 645455.2822 650528.3972 722579.8061 0 0 0 0 0 0 1213218.722 1796625.239 0 2770333.354 477363.1376 0 566067.1916 530115.3951 0 1070327.855 1824315.961 0 742897.1778 269474.6595 535239.7948 327374.3494 530891.5983 2666976.834 0 0 801731.229 412271.4761 0 285279.1466 0 520626.484 317599.6405 218851.0107 0 328188.9405 590631.9876 6331585.207 1625913.515 1002329.846 606702.6948 2464632.911 336269.2079 505275.3579 0 633714.7189 964830.634 668483.0167 0 0 0 0 0 0 1088355.482 900100.6207 1365085.678 1233593.143 1369657.4 980677.5094 1189328.039 263230.6432 0 0 0 220127.8437 5399679.121 841179.0727 0 0 0 2505515.812 85267.92645 1121548.12 1629566.428 464309.0715 0 0 0 677010.8538 0 1164704.113 207117.7947 1219576.701 0 546463.1119 0 814160.0713 0 51284.87875 1619418.731 142560.0466 610055.4316 0 0 0 0 - - - - - 426.7114 51.2 4 426.796_38.3 0 0 0 0 0 0 0 2772979.922 3135991.149 2321546.878 3252139.391 2545460.008 1985132.969 2212276.619 4539497.113 1923705.654 3338441.833 3026074.025 3895686.491 2469219.894 3697972.226 3155469.574 2469884.299 4270676.76 0 0 1863118.25 3165041.1 1836200.141 19038226.88 2897467.668 3455414.663 1358498.073 3501900.27 5021900.098 17389551.8 4552925.737 0 2274626.26 2860651.853 2682283.935 2661145.978 3371966.689 2271813.106 0 0 0 0 0 0 0 0 3376251.074 0 4224830.164 3789096.619 0 4697782.429 4391246.782 2787459.698 4406963.48 2270697.192 0 3188343.378 11758072.15 4467953.636 6918873.165 6821950.506 2400973.036 3931741.803 11305493.62 5784415.169 0 0 4099640.715 4658997.292 8021385.53 0 6858598.826 15629700.1 2458043.243 4161195.957 3162694.057 4805210.302 5880896.892 0 6048396.774 4404219.046 3771460.131 1285952.797 3343406.372 3413276.847 0 0 0 0 0 0 0 0 0 0 6819412.133 6631142.342 1811316.893 2929210.447 2840472.088 8594189.53 9570455.673 0 0 6343642.575 3618021.483 8288919.825 7491652.035 3222781.118 3033882.895 8090368.639 0 3539253.492 0 0 3651465.205 4759468.778 10433286.42 0 4284346.791 8783507.558 3958869.663 5041514.908 1987410.105 5394287.657 5738626.025 7732870.851 4568377.425 0 0 2961127.113 0 2099667.435 0 0 0 0 0 482105.5844 0 0 0 0 5423568.719 6408261.818 7940422.275 2018079.787 2799202.676 2912930.157 14292115.07 18272866.93 6963074.469 2353608.63 3912842.178 2661933.951 0 0 3623888.827 5942450.108 6516498.887 0 0 2467545.883 4995232.101 1483763.995 1998778.744 2063887.721 2010911.507 2355362.232 3125972.524 3892965.016 2308750.978 2740079.388 2525466.443 1978788.883 2897778.855 2597084.033 2284373.054 905808.3048 0 0 0 0 0 C17100 Thelepin M+H-2H2O Unique NA 426.796 38.3 4 426.8279_55.8 3656456.611 16738761.26 7936683.106 7678646.819 2785594.369 2629292.449 1954263.962 4333611.542 4964228.7 2408791.26 5745078.402 4358240.816 3406967.1 3841193.318 3214994.071 2415770.403 2077792.142 3608508.111 3440548.71 2466472.562 2598789.271 3875329.272 2254341.554 2858124.036 2147178.423 1132088.263 2391337.819 2465973.631 3204043.374 2988530.274 3229815.236 3171721.676 2930463.914 4764327.991 2886722.427 17706915.19 1815005.864 2090376.441 2225671.51 3747727.844 4041258.849 4266606.446 1715301.118 3105382.363 1162199.28 1455613.976 6107462.251 6565681.596 12421282.62 17571328.47 7916112.878 10247237.78 958615.9289 2642843.871 4775215.436 5060156.404 2420705.624 3729926.895 5065280.172 740124.5676 3752379.613 2557186.921 6034522.66 7712660.052 3000156.422 5009582.072 3041781.018 3575863.568 4376594.421 3190093.131 4979701.598 3448385.864 2510665.366 2498301.681 3236234.191 3424255.727 5702543.031 1082247.086 2128645.149 1154600.716 3266365.118 4153785.818 2224842.122 5638434.192 2902810.082 0 2860857.534 2325697.424 1844917.036 2597049.154 2448959.032 1517201.23 1345556.75 0 8069213.364 7192790.682 12087997.67 14720771.6 14372922.63 5412758.102 3059338.356 1217596.488 686111.3897 2501583.527 2669941.71 4526782.449 4806592.246 2872072.21 6882620.542 5402153.299 5938758.12 5385015.852 2165855.957 3723638.803 3336489.191 2489127.818 4187569.009 5102793.251 3714966.127 4578013.495 0 1058594.295 3010688.1 3294875.539 4132429.354 3936525.184 3052112.697 5155112.609 9133274.932 2133705.018 4744173.709 2415430.311 3133028.655 3433418.246 4554763.096 1491825.569 4502024.325 3887316.912 9039364.653 3934731.382 0 3285146.43 1300337.572 4567333.846 12017743.73 8310256.411 4989204.522 8229333.865 0 3231070.885 4084255.261 5766285.622 3404452.28 3350942.947 2576584.154 4745809.126 5247125.329 4459065.363 6478867.356 1013354.437 4177478.289 5440886.001 0 3755334.75 7614219.786 4344184.298 3970053.566 4048827.239 4373479.282 4102011.224 1620975.833 6838243.303 3959792.701 4156799.619 6330979.673 3851957.945 1956167.31 9162314.44 4064934.425 2732324.878 3124245.374 4452048.329 3484450.086 1934087.044 2462372.801 0 0 9032013.104 6969962.532 10008146.78 0 - - - - - 426.8279 55.8 4 426.8475_61 0 0 2727324.465 1867626.659 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2030005.596 4167450.793 0 3269780.669 3118401.983 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1428670.532 1624408.553 2426232.231 3241116.937 2792591.646 2440713.198 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1586011.049 1782661.725 2581498.586 2658156.909 3484014.191 2756157.914 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3168320.924 2093550.236 2430729.988 0 - - - - - 426.8475 61 4 426.8676_76.8 1703008.629 0 0 0 2500612.461 4543260.609 2641436.547 4376335.818 2435114.114 3962530.4 3833976.727 4181742.74 835367.724 3266528.596 3031717.481 4675675.172 3630228.587 1756042.265 3260232.117 2758640.928 3563270.539 5091434.84 2968603.809 3807537.793 2402789.587 3293019.82 3053089.84 2457651.841 5094956.398 0 4247718.847 2817510.62 2918872.116 4112719.532 3775336.558 2722934.097 2433705.601 4198859.562 3379918.321 3642956.121 3877797.233 4142802.768 4888553.604 4750612.869 3195951.565 2809419.237 0 0 0 0 0 0 1274744.878 1577645.307 2920559.763 2305458.995 2891024.355 3142522.382 3319556.754 3514516.695 2924889.103 4169064.749 5581200.164 3997312.782 3254798.899 2011554.582 2573073.438 3382392.595 3461999.04 4169579.738 3441434.567 3393181.043 1376470.796 1426054.014 3706071.1 4631916.274 4686767.267 3501340.151 3348889.009 4412640.212 4557788.283 4184508.167 2916312.352 5897476.111 3841468.226 3319949.685 3926673.093 3923808.463 3733140.242 4648173.978 2181147.522 3446491.665 2212441.92 2850111.941 0 0 0 0 476019.5901 0 1172294.724 1177317.997 3799796.896 2759632.323 3542036.947 3496163.804 3417747.166 4240395.871 4504789.078 2255833.724 4571740.538 2671542.687 4766389.507 3796726.409 2711815.552 3599487.137 3977034.664 3882640.177 3798038.734 4106026.506 1198335.801 1074195.504 3816199.647 4156149.985 5225174.581 3684818.34 3994690.535 3803524.853 5773423.112 4233621.632 4139114.296 3303348.231 4225751.282 2845387.775 4006846.221 2608990.066 3329755.986 3628508.421 4425381.981 3092615.107 1781537.572 2151971.985 0 0 0 0 0 0 1925537.14 1772679.185 3591722.633 1416495.417 2298505.791 2235002.757 3654754.376 3706312.749 0 0 4052373.358 3285681.558 4179516.871 5801622.425 3311595.295 2451597.402 0 3771265.823 3072847.47 1412210.4 1766407.732 4803743.701 4270373.194 4467090.452 2206820.821 3786213.288 4128824.942 4719389.955 3454449.09 2957595.811 4696450.086 3424005.467 3467813.771 3311516.807 4406065.4 3726125.03 4403165.319 2510408.148 2773127.401 0 0 0 1778146.407 - - - - - 426.8676 76.8 4 426.9357_70.3 1732378.204 693091.3563 535998.7343 557483.0607 0 2252941.786 0 0 707154.0795 817191.835 356791.0585 0 0 1357737.072 0 2129162.296 1631194.009 0 3249877.414 197579.2098 218183.9951 0 0 0 0 0 0 1279687.293 826285.4429 0 0 0 0 0 0 1326663.117 0 0 0 0 0 1374661.08 2281136.486 2086602.44 0 0 161550.0198 450586.2313 847815.4996 520749.3737 0 415339.9848 639627.2771 0 0 2435681.744 1142453.672 0 0 460998.638 1229408.779 0 0 0 0 0 0 0 916240.1233 0 0 0 0 0 2007693.933 1822642.126 0 0 0 0 0 0 1887716.105 0 778740.589 0 0 0 0 0 0 908905.2131 0 0 399679.9549 1896328.011 299328.7816 522873.0776 0 0 575114.2502 0 0 0 0 0 0 0 0 974754.1928 0 1138844.225 0 0 1088483.77 0 0 1537810.341 1568066.785 0 0 0 0 0 0 0 2278443.67 0 0 0 0 0 0 0 0 1108219.408 1250276.312 0 0 0 0 847459.0872 609076.6053 391071.7246 553268.1324 282827.731 0 0 0 833015.1578 0 1182374.634 975419.5717 1109984.426 0 2426084.55 0 0 0 2140719.976 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1046453.455 1062451.833 0 0 0 0 1201124.614 0 0 0 1002374.971 0 0 349900.4492 535662.7559 2384172.708 C18464 Fluopicolide M+2Na-H Unique NA 426.9357 70.3 4 426.9841_69.6 0 0 558757.2423 0 1507640.408 700618.9935 0 0 788337.0663 1064544.793 1872961.176 0 0 912626.5594 0 1728063.22 375321.2357 0 1864165.993 551453.4938 368202.2977 1248900.792 279855.3862 0 1770244.584 1313841.731 0 970056.332 995688.2621 0 0 827394.8691 0 232162.7378 0 0 0 0 549279.5553 1164531.258 390323.9245 484923.0082 1755396.965 778059.3383 227593.0662 871177.8523 2164962.633 456840.5823 0 544764.265 676594.9086 1261331.59 803886.52 981844.256 447325.6935 1942488.113 852874.9493 196272.2997 0 1198291.896 577962.9414 0 0 0 0 206278.586 0 0 1256074.388 603625.5996 790471.3095 559970.5899 849721.4447 902588.807 0 979249.2271 824149.9756 356216.815 0 0 0 1211329.648 2106620.288 0 350943.0539 0 0 590351.4824 642044.7302 0 594339.2977 826712.3398 1050663.333 1104777.852 2187668.893 1107852.417 108656.5024 691552.2585 715458.3893 386720.6602 868339.551 737361.8392 0 0 523301.4036 0 0 0 0 0 0 0 897946.8356 1129895.711 844921.9791 874673.9839 0 0 1218505.719 0 772922.7681 674231.8195 0 0 0 0 1068328.054 0 3048084.043 0 323809.2604 0 0 708132.8798 0 0 929711.9904 457796.7413 137595.6551 504466.8425 1055482.239 281515.0457 956503.903 818608.7721 317791.5697 286184.6442 587996.5349 0 856837.747 808110.2163 519923.5529 0 548489.2364 534277.2671 1109266.083 723803.1288 2577022.802 0 0 0 402130.1445 0 0 0 0 236615.7304 0 763351.0881 641208.7921 816795.9523 772524.0721 0 628111.4737 0 629018.7318 1090892.629 2301629.523 0 0 737571.2367 0 759854.0327 0 587989.0387 184482.915 707662.6113 861965.0957 2164390.715 1046618.931 734387.4285 0 C05708;C16616 Selenomethionine Se-oxide;6-Mercaptopurine ribonucleoside 5-diphosphate;6-Thioinosine-5-diphosphate 2M+H;M+H-H2O Multiple NA;InChIKey=MHJZYMCYLFGDRD-KQYNXXCUSA-N 426.9841 69.6 4;4 427.0043_77.6 2713123.638 0 0 183906.8711 1356650.386 1375805.214 1438746.029 516772.8894 1052094.19 1700260.515 1163629.657 0 2112603.762 1536924.433 0 2010552.15 1858442.684 1484094.24 835112.2082 1222950.491 441362.1503 0 1393799.789 0 1289141.949 1139596.273 1827563.748 0 1615494.496 167337.5427 0 1173562.542 0 674223.1074 1221886.599 0 0 0 0 0 2135887.127 1017250.308 1465404.409 850087.2384 908712.257 956639.3848 0 0 0 0 0 0 0 0 1293552.061 0 1386140.311 1417075.503 1269553.705 0 0 2175581.627 1246437.689 1884023.697 1234810.688 0 1084908.832 0 1042077.376 798328.728 0 0 0 0 665893.1494 1237775.651 0 0 0 0 0 0 0 0 0 2550625.749 0 0 0 0 691172.6623 0 568977.3303 0 0 0 0 0 0 0 0 0 0 948205.1589 0 1765273.316 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1169135.776 0 0 2238827.951 0 796543.4569 0 0 0 0 0 0 0 0 1163593.719 550984.3647 622693.4178 0 0 0 0 0 0 0 0 0 0 0 0 1224220.892 678622.4402 0 0 0 0 1371544.502 0 0 0 0 0 0 0 0 0 911846.0062 0 0 0 0 1772725.436 0 0 0 535997.1043 0 0 0 0 0 0 0 0 2803264.645 0 0 C01337;C13962 XDP;Xanthosine 5-pyrophosphate;Chloramphenicol sodium succinate M+H-H2O;M+H-H2O Multiple NA;NA 427.0043 77.6 4;4 427.0303_78.3 0 0 2829509.115 1417381.663 4481429.72 4998221.721 0 1592911.279 2310015.298 4049645.449 4183527.684 3812202.57 5057770.063 3075112.304 1797442.072 5328827.58 1430542.396 585737.1608 3474676.654 1030619.579 2830219.124 3871651.309 0 1985907.38 5580048.521 6469035.437 1202650.816 3227473.681 3765397.105 2245781.589 1808590.757 1319520 4465501.656 2229881.755 3482449.468 2252441.452 3361126.349 1687560.857 1074569.162 1336433.714 1926725.76 5074568.726 5434109.715 4391524.365 7599078.928 6941808.479 2493588.575 2939850.797 0 0 2254608.191 2511058.022 622529.1786 0 903475.5172 0 0 0 0 0 0 0 5619599.091 0 2373649.519 0 0 2788792.23 0 0 0 0 0 0 0 5592729.085 900113.6709 0 1180369.404 2124765.953 2093196.792 0 5252946.215 4376011.447 3191576.089 4063377.751 3484730.438 1573397.83 0 4185211.895 0 3025288.24 6335365.607 5800749.869 1963920.209 2298231.707 0 0 2188244.673 1562675.998 365168.3026 0 6194251.823 1616653.258 2785841.405 1792556.803 1423188.648 2469200.589 3797961.176 0 3369138.917 868329.4952 5131112.988 3153222.587 982342.4386 0 1723586.458 2905805.287 2328225.312 3137357.129 0 0 1982619.835 2565433.272 3173014.006 4694852.249 842457.5783 3048767.153 8491462.919 4373163.001 4998284.837 1874023.85 3360085.445 806116.8163 4346631.767 1909021.984 0 2032443.491 5412872.369 1824921.124 4563873.642 4271445.797 1495458.65 1348095.193 0 0 1467081.41 1587206.031 0 0 4880978.566 0 0 0 1422230.708 2142051.612 1858689.665 4506385.517 1016302.52 1676059.98 4634332.261 5022063.145 6219073.05 2962245.84 2138930.343 2592576.524 2493139.418 0 0 4463217.417 4576342.103 3151910.447 0 3532020.058 6445883.506 7911529.838 3381837.636 1276359.103 8316842.681 3466698.887 1843802.493 3533954.694 2666633.035 3128817.918 3705864.514 3535551.448 3460643.918 1732285.9 1422375.838 0 0 - - - - - 427.0303 78.3 4 427.0798_80.3 3385609.507 0 0 729363.1344 6949073.124 5800530.878 2574531.375 1987239.846 2000255.892 5212941.081 4785956.466 7375619.58 6073088.842 3290146.298 2641279.816 5434855.74 4094422.848 2609244.318 2880588.623 3331201.035 4416930.946 8489514.815 2286886.925 4898292.985 5328737.173 6634444.912 4589070.247 3820711.228 6384725.641 4605712.268 4734016.476 4893503.585 4890317.164 6603393.877 5279981.511 4155552.666 4483812.648 6392588.782 3566625.716 5026042.168 5903788.505 8031136.94 7323687.265 7581398.055 6857775.914 5827453.59 0 0 388971.9723 0 285649.7568 0 2522506.495 2385323.893 5566976.251 2993714.155 3566601.622 4021684.851 3183631.61 4903554.214 3766194.322 3862639.668 6657623.073 3815202.36 5975793.374 4080888.45 2826168.35 5979378.863 4736915.051 5731528.769 5132376.081 5363982.423 3492244.784 2300205.699 5689111.732 7897098.488 5617523.722 4055808.122 4654410.175 7219347.698 6971120.082 6610605.832 6714131.198 7960013.743 5643956.677 5351412.184 4807031.114 5443315.52 6202206.332 9442254.919 4584981.185 5781735.393 5901833.131 6011504.49 1940802.5 1659132.817 413526.5677 308415.259 1705374.386 726481.9286 1983905.383 2074415.947 6491878.849 3811924.038 5677257.448 5870882.443 4670986.725 5719665.664 5089459.205 4240915.033 5085599.99 4774990.647 8509786.124 5414742.775 3668836.251 5011878.617 4300109.149 5004200.038 4643011.078 5360467.732 1721866.348 1968113.9 6121514.202 5598259.451 4993017.968 5943402.108 6284826.305 6125468.836 9951665.466 6044664.072 7384009.913 5067845.997 4969298.571 4425206.769 9194599.953 5598859.391 5039051.418 5069319.707 7908595.427 5873833.521 5242109.844 4992347.834 1287283.587 717487.2103 396278.92 2087024.809 2094936.957 2186158.962 2457746.373 2640672.8 5372734.132 4086886.141 3835214.424 4022607.051 4835821.094 5863672.498 5206747.004 5648542.328 4350438.449 4324356.96 6662603.755 7042441.78 3979953.394 4161948.136 3509065.057 5255384.375 4683827.549 2537403.955 2764440.941 6073264.511 5096366.083 5704567.866 3564116.358 4809186.926 6082471.518 11624394.08 5951980.699 4522907.293 10600448.78 4933887.247 6449733.28 4542963.013 6827414.525 6074289.464 6093515.177 5288096.265 5012893.689 2151240.072 2166124.519 1889556.576 3938735.611 C02153;C18731 Glucotropaeolin;Glucotropeolin;Benzyl glucosinolate;Flufenacet M+NH4;M+ACN+Na Multiple InChIKey=QQGLQYQXUKHWPX-XNTDXEJSNA-N;NA 427.0798 80.3 4;4 427.2503_24.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1289134.331 0 0 1665348.264 0 0 0 0 0 0 0 1116981.052 0 0 0 0 1783363.642 848277.3307 0 5769631.633 1462979.507 0 0 0 0 0 0 0 0 0 643798.7233 368699.1931 0 0 0 0 2258809.848 0 1932720.472 0 0 1554986.1 2422802.653 0 1464138.906 1448933.251 1320508.297 2186840.545 4311751.392 1862227.854 937304.3088 0 3594666.276 0 0 1910817.876 0 2452691.113 1910763.262 1760845.103 2781195.341 1058616.369 2603088.094 0 2992020.372 3317991.418 1566334.299 2977481.722 2180438.899 5604150.208 3615837.727 1119920.777 0 0 0 0 0 0 875440.7229 237072.8958 1256604.072 1490640.032 2210502.591 0 2095166.149 2214484.752 1039900.199 3269612.516 0 2047901.977 1910205.019 1106274.289 0 0 0 1352839.089 0 4236362.387 606929.7364 602318.3906 1658955.877 0 2626995.566 2109594.481 1964272.01 2783598.377 0 3428129.969 1015738.665 2248509.869 0 3097547.499 4751314.907 2234305.344 4997215.86 1534901.744 2913819.718 3708479.781 2823468.419 3481739.705 0 0 0 0 0 0 1229630.534 1343076.272 0 0 2138790.139 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1372203.361 1470813.601 0 0 0 0 2806525.241 0 0 0 0 0 0 1491430.723 0 2202176.201 0 1090597.785 1546644.478 1359438.479 0 0 0 1558233.709 C19913 Phospho-anandamide M+H Unique NA 427.2503 24.9 3 427.2663_10.6 2964168.83 0 0 0 494355.9964 4883.954412 108587.9694 0 0 0 0 81202.08628 0 0 0 49105.04197 39875.17756 137720.9978 0 65523.25406 68496.20264 96860.21099 1000126.201 134956.7484 0 825457.1482 112641.7687 0 48526.31448 0 0 107580.204 0 0 97970.43121 3208963.657 53348.05108 77353.73792 0 0 0 39198.73228 0 0 411230.6433 1447489.321 0 0 0 0 0 0 758800.0869 998061.8982 0 150779.0705 0 163538.491 145452.0485 153823.7491 0 0 0 0 0 157632.2467 160148.144 131097.3825 0 0 138718.1924 0 670990.5877 602140.9209 0 168753.8225 165718.469 132138.8381 161188.328 0 152998.8926 139835.3093 0 151989.6513 0 0 151276.0614 1194587.153 157236.3495 1045341.1 172816.0079 142681.8275 3928046.086 542177.3245 0 0 0 0 0 0 455345.0219 316376.1049 121462.1894 73527.18478 99288.33001 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 485438.4956 600873.5361 0 0 73497.71315 0 0 0 0 0 82484.78972 0 87338.76595 0 1876024.585 82264.93142 54085.34484 0 0 0 2418229.349 0 0 0 0 0 0 0 0 330773.4338 0 0 0 0 0 0 2066767.708 0 0 0 0 0 2194162.728 2035413.777 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C11275 Cetyltrimethylammonium bromide;Cetrimonium bromide;Trimethylcetylammonium bromide;Hexadecanyltrimethylammonium bromide;CTAB M+ACN+Na Unique NA 427.2663 10.6 4 427.2893_112.5 0 1224734.087 969219.3158 0 4280273.072 3460473.234 0 4840403.828 5773322.308 8733426.139 6935060.839 6603520.096 8936384.042 6488851.888 4988186.363 0 7738001.379 4329461.243 6016732.408 5902566.018 5400278.299 10066885.56 5096182.315 4626747.737 4765240.465 4817452.669 6375648.661 7654547.892 7862240.976 6946980.214 9401835.693 6823608.127 0 7931544.889 9933698.132 5104366.667 9479619.769 8475538.561 6510779.489 6778414.742 5639044.76 8539820.337 8569294.82 7736605.014 4858262.178 4372655.892 1226656.46 991170.3166 1823348.501 1453306.239 0 1272808.611 1457969.193 1965667.181 6082619.529 4221783.973 4701729.624 1834201.438 5638414.341 5606695.738 2929239.761 1931000.549 4563913.549 2436463.725 5201965.884 4730603.374 5331911.034 6242567.855 5928128.511 6481380.702 5770581.28 4176116.077 1764857.657 1782688.571 6910539.224 9761396.975 6656000.553 5961676.735 6718203.654 8207684.785 6821979.666 7519010.102 9527354.766 11274852.5 7555245.91 11303304.53 9462835.715 8899271.434 7404148.18 3172631.418 7239173.781 9637219.163 2785802.598 3809389.045 1224305.128 1163263.509 1932424.979 977378.7772 534454.1473 582971.5249 1073465.28 1092520.645 6918328.059 4409067.133 8791907.923 6462769.581 6826886.314 6263323.897 3854889.557 5236694.068 7514174.297 5349658.458 7979298.264 6461211.129 5287426.29 5787471.412 6320224.023 6245851.109 6924611.296 7550324.385 1209479.58 1118459.444 7056783.454 6466223.949 11203265.87 9236989.731 6405532.58 6814769.989 10245749.58 11334698.67 9074969.258 8559399.34 8021410.306 6905203.168 7951712.455 6417679.21 6186669.647 7978945.501 7428041.94 7666603.685 2742224.168 1140613.619 756582.563 554098.6762 1269411.582 1318796.713 1128723.546 1109356.269 1562066.253 1453715.962 8651294.736 3713094.387 4096979.198 4065598.809 6765442.751 8322421.565 5754450.911 7763680.093 7330471.931 8904040.221 7389992.509 6703786.165 7164555.512 9304751.431 9837803.896 9101605.809 6147528.351 1603988.117 1632893.817 7760318.649 7141535.741 6091000.844 4264203.017 8199988.034 8278604.636 9380241.964 7943180.236 7294293.72 5327917.387 7307406.384 8353273.984 7754416.017 7298512.537 5790600.048 6738422.837 2738459.841 2043157.987 1161112.554 1136781.672 1467979.213 1400788.986 C02513;C08832;C11804;C12056 3-Dehydroecdysone;Podecdysone B;Lamtidine;Actinonin M+H-2H2O;M+H-2H2O;M+2ACN+H;M+ACN+H Multiple NA;NA;NA;NA 427.2893 112.5 4;4;4;4 427.2893_28.9 0 0 0 0 330684.0582 231995.4198 729151.6335 1048444.369 1472145.019 1633048.766 1697222.711 1124958.761 1592583.006 895695.418 1044429.052 1027332.056 1368188.519 984890.3007 1045762.083 1266664.108 1140535.234 1956520.289 606806.5975 2986725.677 858725.5505 1481448.475 1825986.764 2935965.031 1221313.58 1226510.937 1450041.901 1876153.738 1948839.369 1992256.954 1481196.095 5615512.055 2578983.034 1872786.063 1640804.87 2284650.403 1469334.203 1675687.06 1171003.102 1093348.473 472322.6443 545278.126 0 0 0 0 0 0 0 0 1029495.407 626712.3143 1452201.762 2149797.78 760213.4743 828043.2015 878058.3493 1337667.495 1574209.806 2575901.041 552297.2253 1863783.125 1091430.16 2070419.072 1526248.311 1564153.33 2460603.012 2379241.942 0 0 1830456.091 2116556.627 1538893.74 1990332.884 1450013.868 1055069.757 1379425.092 2219459.785 1887961.275 517275.9075 2371254.543 3750703.578 1455729.575 2562974.621 1929154.389 1660284.771 2559421.377 2980263.353 141457.1118 956355.6167 0 0 0 0 0 0 0 0 1452417.903 1462242.828 1724709.864 1632594.043 1649467.089 3408990.844 3457618.738 894090.9558 729069.2635 1121314.513 578667.8796 1206278.623 1831903.519 2205166.503 1271987.462 1312337.457 939772.9905 3708830.363 0 1657544.461 1051444.423 1376573.367 2042622.713 437580.6614 1611973.391 1099527.386 2040569.964 1552709.832 1151677.362 2698834.905 1860507.485 4022596.708 1473814.407 894874.0004 1436619.251 1917299.617 2550304.267 2124583.414 881447.1424 151501.0735 0 0 0 0 0 0 376587.6105 347669.3654 2151704.235 1160581.868 1128689.49 1527422.178 1841021.193 1474604.251 5017324.908 1831549.415 1930269.386 1608859.569 2015336.347 1534371.703 956895.7337 1108417.667 1706854.824 1611097.011 1133709.479 996799.907 840291.6264 1599116.949 1328071.23 1222444.213 1419902.402 1715857.048 1281620.374 3163345.604 1608617.522 2658501.804 1545326.841 1287079.411 973955.6537 1374987.934 2729994.156 1812654.04 1422662.426 941396.7198 1301037.476 1501581.698 0 390648.8801 369346.574 C02513;C08832;C11804;C12056 3-Dehydroecdysone;Podecdysone B;Lamtidine;Actinonin M+H-2H2O;M+H-2H2O;M+2ACN+H;M+ACN+H Multiple NA;NA;NA;NA 427.2893 28.9 4;4;4;4 427.3015_27.6 0 0 0 0 1599058.078 1562847.954 953729.0194 1244888.857 0 0 0 0 0 0 0 0 1427363.291 0 927996.0016 0 0 0 1723825.059 1392635.534 1468633.949 1551486.859 0 2388795.401 0 7247224.445 0 0 0 0 0 7424130.506 0 0 0 0 0 0 1631426.652 0 1663633.196 1443333.401 0 0 0 0 0 0 1631011.638 1937713.402 0 1321325.91 782888.6955 1930096.089 0 0 1615701.642 1875401.02 0 1674786.489 0 2186527.949 0 2764777.173 2005519.9 1319708.695 4552049.84 0 2223962.162 2504447.04 0 2255490.257 0 2655657.262 0 0 0 0 0 711955.3072 0 0 1415185.688 0 0 0 3355958.596 10400530.07 2146221.446 1959242.251 0 0 0 0 0 0 1854240.883 1652176.407 2011919.105 0 5774414.044 2017913.018 0 6324538.095 0 0 0 2122083.923 0 0 0 0 0 0 0 0 2116505.879 2002692.134 0 1685421.343 1798922.623 0 2116889.95 0 0 1187223.509 2383786.583 0 0 0 1867698.395 0 1674215.179 0 0 0 2208394.019 1992958.66 0 0 0 0 0 0 1913995.036 2013618.479 1514243.276 0 1236087.331 1154137.051 0 1553202.999 6197108.388 8154541.321 0 3076017.853 0 0 2146798.419 0 0 0 0 2179346.441 1885796.064 0 0 0 1295206.287 0 0 0 0 0 0 0 0 0 0 0 1350349.923 1663029.434 1598155.451 0 0 0 808489.0137 C01591 Leupeptin M+H Unique NA 427.3015 27.6 3 427.3136_27.2 0 0 0 0 0 0 4508778.178 8397250.432 8880117.234 6017313.17 8768323.815 11278767.32 11574448.22 9232891.982 8255838.462 7396965.942 7282984.057 7147647.091 12766968.05 7832124.374 7517513.653 7717713.665 0 14078833.51 0 0 9253824.267 14708748.56 5741982.022 0 12285368.35 7715717.654 0 7346077.559 7284977.055 0 9162573.488 6056283.18 6760408.859 9905712.662 10071170.2 7864931.978 6685180.419 5749619.047 0 0 0 0 0 0 0 0 0 0 10462554.89 5498789.693 0 8093895.835 7949239.737 8349605.392 8009809.627 7327209.911 11396245.04 5061381.899 8557817.949 10999638.37 9996832.271 6012378.061 11350457.92 5722810.61 17495953.94 11412210.96 0 0 8610234.639 10011751.39 10868858.34 6323059.355 7432131.01 6916359.671 7988373.182 6675323.129 13342825.54 7456214.377 12012026.94 7448879.325 7870193.78 6866036.987 8447533.997 6487313.146 5915078.449 8866847.567 0 0 0 0 0 0 0 0 0 0 7872610.458 10974202.89 5311107.972 6271972.741 10087606.57 14154387.69 18937765.34 8356032.691 7301358.959 6097597.426 8629782.263 10648136.7 10177218.66 7980167.748 7814163.887 13133044.33 9474695.995 8817989.274 0 0 8234811.361 7712651.341 7719220.732 7096520.81 7623465.87 7548065.982 7728681.792 6042828.577 6828961.955 7779097.716 10269525.14 13280064.39 6608044.189 6574179.698 7684175.938 8386632.336 8428967.836 10540194.63 0 0 0 0 0 0 0 0 0 0 9072305.494 7638376.531 6560388.359 6867464.632 9738172.91 5138932.834 0 0 10941046.44 6683077.926 9854548.959 8268767.626 0 5644459.052 11990115.99 10182465.14 13752323.73 0 0 9056211.616 8171478.377 11213708.18 7806735.524 9026820.911 9458435.698 10461237.97 8687851.736 17225259.61 7625561.633 9976448.483 9669125.666 10573208.27 7836413.469 6308520.055 4544926.781 0 0 0 0 0 0 - - - - - 427.3136 27.2 4 427.3609_25.2 19998596.28 37454298.6 18173931.69 18351196.55 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17742121.4 16914736.19 37914255.45 31361500.92 17769188.28 19910373.08 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19396146 19445062.63 34819832.84 31444593.92 19903969.56 17233796.09 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16941139.03 17828092.55 31523647.62 33624143.81 20495803.48 21153904.13 0 0 0 0 2700105.752 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19641842.71 19205381.03 34122657.95 30624698.67 C04840;C08631 3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate;Messagenin M+H-H2O;M+H-H2O Multiple InChIKey=UQFZKTIHSICSPG-UACSBYDTSA-N;NA 427.3609 25.2 4;4 427.8143_28.4 0 1857952.218 0 0 0 0 1936898.053 3378614.466 2929727.105 3320744.051 3640549.63 4874908.8 4687353.117 3517680.073 3670450.378 3266425.036 2985936.994 2042473.936 5446093.796 2518517.798 3745863.602 4289591.105 0 5611705.654 0 0 3296034.562 5936683.328 2219868.805 0 3316625.615 3746969.868 0 4506360.628 3482592.576 0 3859390.02 3056491.891 3511480.249 4999876.279 4401851.179 3816652.228 3633966.145 3165540.262 0 0 0 0 4478763.349 0 0 0 0 0 4591143.609 2706110.103 0 4149314.278 2979365.566 3154809.014 3405347.359 3462235.468 4447276.664 2266806.633 3735487.5 5181448.199 4642375.315 3623454.411 5139784.645 2748050.453 6123758.308 4877722.655 0 0 3966777.449 4389639.756 5118320.736 3704322.759 4264541.198 1707839.114 3383429.366 3255806.854 4999474.113 3881477.311 5016298.063 2600314.08 3718098.9 3078849.796 3706036.532 2895795.595 2807176.57 4492413.134 0 0 0 0 0 383757.3943 0 0 0 0 3768653.549 4598651.64 2075850.356 2603905.138 4960890.217 6358707.595 6574055.11 3723479.667 3035589.494 3313913.934 3935305.532 4423578.648 4628058.936 2599806.332 3253916.426 5613502.775 3584696.498 5216001.635 0 0 2535691.351 2940176.78 3403128.46 3379267.378 3289638.425 3201282.258 3954983.055 2605710.221 3139083.305 3315288.934 5339413.226 5208345.953 1824670.348 3305418.258 3550503.346 3730806.577 3817630.283 4310912.951 0 0 0 0 0 0 0 0 0 0 4647905.699 3187782.416 2790879.725 3111124.027 4241763.618 2629082.527 0 0 5353950.541 2896491.821 4151947.345 3862295.333 0 948418.3849 3609745.829 4456985.234 4668138.602 0 0 3805055.957 3324106.246 5008035.1 3556491.872 2613106.94 3767575.014 5224497.958 3275244.652 6667604.283 3876859.818 4231711.84 3839411.887 4281194.055 3512205.406 3350158.82 2029620.327 0 0 0 1155719.881 0 0 - - - - - 427.8143 28.4 4 427.901_99.5 0 0 0 0 0 0 916937.6891 904995.6415 449427.7626 368715.194 446174.1945 0 0 367940.6983 949248.8572 0 265843.1272 922124.3501 700092.3563 758345.1238 226105.61 126844.0428 0 463018.9024 0 0 635961.3729 440097.4927 600912.5859 0 576755.9301 697520.047 0 0 522353.6185 0 0 201525.956 809848.7968 711005.3657 489201.8881 0 278543.3682 499956.738 0 0 0 0 0 0 0 0 0 0 892795.1691 1211448.128 934506.6402 790236.0215 880222.0788 545213.6405 1085396.15 636411.461 664734.0042 454122.4598 455055.3412 570702.5711 644118.7139 547729.6457 458943.5027 362332.4851 829843.5967 827658.7817 793219.0454 1069089.801 572760.2276 733491.5202 935120.4692 829588.1236 752250.8737 575776.7751 503921.5035 625726.9641 561783.5551 351167.3868 0 0 468168.8553 973902.6699 973008.5141 447228.1546 926524.5515 712965.2408 0 258073.459 0 0 0 0 0 0 266281.3801 710171.0247 472850.997 558195.3515 0 676025.4191 404792.4701 703698.999 771605.8264 0 0 663104.5483 240528.2521 546956.3799 551847.7371 603782.6838 647048.7488 620733.7162 428904.7781 410822.0142 628539.6416 446781.2658 456735.3392 632830.0691 0 523116.3682 552263.8106 573274.3467 0 0 621376.8988 476757.0406 390548.9962 684123.8871 303156.1107 654180.6821 675608.172 422721.7739 672771.3608 589571.0463 222909.8297 0 0 0 2987164.73 0 0 1260950.663 741275.0229 695962.174 691183.1117 639701.9888 565433.6453 624972.2932 521365.1078 538970.3899 534651.8266 0 450779.9115 451010.0404 480650.738 659704.5172 393460.82 0 0 338192.9979 710526.958 618174.751 740325.8165 567561.1019 539791.3316 420615.4264 608438.9367 387794.5138 394845.0893 686133.7777 382223.8034 531617.8381 219811.393 442334.579 234726.8553 494538.7575 603814.4189 546862.0388 604899.605 442375.9274 388228.3713 0 0 191460.0922 0 - - - - - 427.901 99.5 4 427.9461_69.6 772553.9842 892048.1931 299913.9319 457709.274 643629.7593 640971.2517 691455.3258 0 0 0 0 0 1101010.638 0 0 0 0 0 0 0 0 0 415492.0376 0 479895.4969 552743.4439 404080.0405 416776.2936 0 0 0 0 0 197833.0651 0 0 265343.969 175086.5815 0 362537.2498 172151.845 368860.3415 0 0 633507.3504 568045.2739 35420.9037 85520.54636 427207.0541 781100.8673 527702.6366 637418.6192 282732.2716 285697.3067 0 0 0 0 0 553472.2354 242145.0627 0 0 383012.3734 0 0 0 327643.5657 0 0 0 0 188830.4149 257145.4531 0 0 0 0 0 0 0 0 0 0 0 957051.0979 0 0 0 0 0 0 585775.9267 422212.3889 598419.5409 573304.5013 976899.705 858945.2174 384863.7054 443060.1477 213100.1412 252090.6633 0 0 652011.9647 0 0 0 0 0 0 0 0 1843680.579 0 0 0 0 0 0 205538.057 219874.0701 0 313933.9935 0 0 0 0 0 538967.2479 0 0 0 0 498488.8092 0 0 0 0 0 453451.6894 425690.8879 238533.7103 404473.2248 591158.3051 344126.5058 513751.6911 450977.8318 73717.71443 238639.5491 0 0 0 0 0 0 0 613558.3485 0 0 0 0 0 0 0 0 0 222227.369 149469.5968 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 530704.1323 472787.0241 568282.23 766843.5751 811289.427 1788107.784 - - - - - 427.9461 69.6 4 428.0151_71.4 0 0 3219383.794 2349757.107 0 122011.0053 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151459.494 138433.3288 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196624.2526 219163.6778 2591282.139 2383948.815 0 0 874922.9329 892128.3755 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1054954.732 1065651.13 0 0 1096767.457 1000674.325 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150430.2707 149392.088 961439.6244 854141.9891 0 0 1206234.251 1156342.667 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1348117.625 1154781.574 0 0 - - - - - 428.0151 71.4 4 428.0636_101.3 0 0 0 0 2115937.096 860839.6736 537172.2164 604776.2078 866648.8985 764246.6746 1132449.419 482808.6759 176324.6467 1080370.88 838015.8476 245125.5739 253823.4753 413383.8779 1435578.683 853385.4114 1412507.455 493680.1848 388733.8808 317277.7949 966650.9396 717837.5658 193676.2705 948766.8009 437940.468 158855.9485 267113.1542 505932.288 947862.2355 518280.9539 828666.3057 0 335633.229 210747.042 274162.2316 371083.7331 0 546039.5759 1006365.35 1200910.484 644525.3301 486293.1379 0 0 0 0 339339.5239 490013.8366 567705.222 684155.8759 557988.4804 320365.0863 390590.5824 0 341301.3537 0 0 0 799691.4302 0 379791.3774 0 0 402776.8961 448631.2607 462047.1251 332807.1824 0 369655.8108 306155.9472 0 907658.2172 360858.4899 813170.1184 450455.4765 404065.9466 314978.5305 0 981841.7764 467670.5164 928138.4307 0 554191.1331 329634.7487 0 803294.323 352276.2325 810149.4257 1156829.217 1148750.547 615764.069 704298.7024 0 0 435836.2013 450072.1184 243269.8458 129678.9239 1863958.012 156753.0378 244545.2773 600206.4024 278029.0647 197023.0255 819719.1638 0 526929.2942 388784.9614 1380081.504 946236.8771 251076.0614 395249.5353 324013.4002 885435.1052 591088.2337 809251.8133 0 144313.0451 0 451996.6934 295811.1196 1042336.504 0 676725.6938 1202221.371 355022.9023 1268921.748 401793.7499 692010.6079 105932.2889 331910.0953 493285.9895 139112.8285 473451.6516 2084404.786 663869.5895 1515190.532 1425612.5 379038.1485 356574.7205 0 0 472635.0122 0 96704.11346 0 1549230.702 0 0 0 417406.1755 512087.3283 512258.8244 529364.9272 225006.0198 287665.6545 1165478.329 1047211.59 1406690.441 719008.0401 1281353.883 636105.4587 716328.7979 0 113584.2041 1405855.827 1033668.701 476591.5514 0 854259.8584 991237.7914 1790408.236 871640.3549 373042.2406 1355136.082 697823.12 0 870424.5456 575034.184 785583.9194 661117.6685 1158794.445 1158712.182 310440.7473 191262.291 0 0 C08406 Glucocleomin;2-Hydroxy-2-methylbutyl glucosinolate M+Na Unique NA 428.0636 101.3 2 428.082_77 254630.3021 0 0 0 0 951899.9835 0 0 0 354504.8673 0 396364.3779 0 0 0 0 0 0 0 0 0 306865.0233 259093.9485 1056031.302 479170.508 287049.8326 0 0 1298787.567 0 0 0 0 781242.9115 188760.7026 0 123320.0452 1496827.441 802345.3774 505835.7492 433273.1498 291513.8157 873126.6493 0 439370.2784 0 0 0 0 319983.7963 0 0 685232.8137 125070.0308 834864.4341 86648.38457 1011224.854 159138.2847 0 835551.5538 185966.7086 781421.9907 0 1343239.611 647568.0466 1177641.094 0 404066.0272 418380.7605 287181.2423 1089494.093 324153.7636 473535.7655 448790.0965 218844.594 800295.383 986452.8859 566862.3525 992202.5821 315841.0196 1756282.337 476192.4203 1111516.691 310881.1879 1802762.206 531311.7656 561980.5266 873757.6812 419215.1997 803723.6266 144107.0124 387526.5685 636991.7971 401130.7803 0 0 528392.3427 578427.3294 2561105.363 0 418242.683 253954.4195 796027.7023 246545.3281 1530533.093 505535.2621 458096.977 630676.9882 646861.0854 0 1086523.732 2081335.699 1246228.383 490059.5739 572079.057 344502.2216 419711.7101 476163.8567 1266900.485 293056.2531 286634.562 634377.2919 488433.5939 476403.6912 624268.6756 339890.5468 1137801.653 462828.4059 634331.2828 315449.2903 646505.4125 601264.7946 192919.9656 348994.1423 542711.5673 581384.9619 704641.6215 210856.9757 711151.7413 462639.4751 363536.5969 628980.1999 0 0 351522.8463 1317717.592 0 586329.2095 53771.71831 102809.485 491243.1708 1119957.577 431108.3411 217517.2372 326060.765 735110.636 202113.9722 1151893.35 872478.2358 395460.9818 537459.4511 546088.0682 0 473066.4507 0 391080.6048 2562622.992 132526.4941 129865.1121 1023620.899 221358.9336 1086440.62 0 820393.2151 498056.1222 1303676.025 306455.8726 2426459.418 1572814.46 579638.2617 465835.6064 502728.9432 677788.7808 419289.7946 532865.4664 371587.9882 417747.5226 0 0 0 795821.8418 - - - - - 428.082 77 4 428.1754_123.7 0 0 0 15165.75993 1820844.144 1825141.042 313847.6713 208141.0007 2454981.554 434746.9663 413275.0475 974380.688 1141549.253 639163.012 377975.4669 510691.6696 172454.939 119731.8436 328239.9991 0 271723.2791 602657.7975 215256.1117 616639.5256 1763020.2 1843005.121 579965.0429 357030.0629 157187.0357 773869.2122 443840.6733 508393.832 1170892.582 305258.553 0 1334867.416 595231.6306 380667.0943 0 752526.218 0 619749.2074 241875.9468 380455.436 1662516.406 1817640.619 0 0 0 0 864612.9023 0 262836.4287 299530.4739 76774.10902 0 0 0 0 294476.9747 0 229812.3214 1412521.168 0 0 0 0 0 455160.1133 442863.4208 500791.9642 978145.6063 185861.7474 868745.5831 1809189.851 500094.8494 549969.7328 0 96953.43349 772761.7702 0 237086.8532 646688.3334 1652856.095 0 1080883.199 403447.5938 443474.8548 1398087.79 1069379.303 0 553544.9884 1655625.885 1773684.668 0 0 0 393942.8848 0 0 274933.2472 293602.2549 574868.9152 297858.1163 586218.6871 683179.4366 446890.3046 337190.389 325866.4764 4262398.346 908044.9903 225368.2668 994889.3987 359011.5275 421258.9722 218909.254 398147.2972 495631.1571 418157.617 383047.9389 250689.4234 298764.6704 0 371979.6554 1370572.908 625158.8964 310575.5983 492590.5442 1181365.868 1084634.08 728421.4832 430008.0072 933016.9127 442183.2537 1061671.903 273883.794 348655.9887 343130.332 789815.1696 433032.9968 950915.5312 892353.5637 0 313377.6868 0 0 0 0 34584.40781 52498.11864 331163.857 0 83437.40925 49967.38138 623261.5822 297538.7119 500713.9461 0 307430.7302 641626.6841 938674.1994 1285562.813 1112638.924 425275.4063 0 1492840.509 161716.339 45862.20446 52207.66166 808004.6263 567097.5189 235080.7679 0 826689.2697 915607.4949 1821435.763 1068729.508 195299.0208 610847.552 570728.8127 474501.8524 553440.6121 435263.0156 583850.953 1306830.545 1079776.568 1069068.052 0 0 0 230298.5043 C04876;C06917;C08166;C13182 N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-Ala-D-glutamyl-6-carboxy-L-lysine;Clomiphene;Toremifene;Benexate hydrochloride M+2H;M+Na;M+Na;M+H-H2O Multiple NA;InChIKey=GKIRPKYJQBWNGO-OCEACIFDSA-N;InChIKey=XFCLJVABOIYOMF-QPLCGJKRSA-N;NA 428.1754 123.7 4;4;4;4 428.2843_29.7 0 0 0 0 0 0 0 5637728.86 0 0 9717694.723 0 0 0 0 3691959.165 0 0 0 0 0 0 0 9994477.149 0 0 0 9417348.794 5539787.404 0 3809868.4 0 0 0 0 0 0 3650584.928 0 0 0 6351176.596 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5690651.416 0 0 4401318.085 0 12272289.76 0 0 13859934.29 4884492.921 0 0 0 8043955.499 6852800.292 0 0 5053242.712 0 5093734.983 0 3556432.469 0 0 5952166.308 6989017.771 0 4848296.444 0 0 3335129.363 0 3725278.045 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3528401.902 0 0 0 0 4033350.267 2873157.461 2463095.564 8108591.888 0 6717274.012 5105090.882 6811045.076 0 0 0 0 0 0 0 0 6365701.759 5346136.713 0 4738269.279 0 0 0 8219591.089 6592178.256 5433569.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7036171.162 3038360.134 2489878.243 0 4560330.364 0 0 0 11324453.46 4908399.727 6570467.223 8558201.389 0 0 0 6134069.463 12056906.04 0 0 6414937.813 0 0 5665870.193 6683758.491 0 11005561.55 10695006.12 0 0 3998603.225 0 5646075.757 0 4437599.543 4209732.555 0 0 0 0 0 0 C02033;C17706 Gentamicin C2;Gentamicin C2b;Sagamicin M+H-2H2O;M+H-2H2O Multiple NA;NA 428.2843 29.7 4;4 428.2928_113.8 0 0 0 0 1057879.461 885812.8359 0 703279.9858 0 1277203.093 0 0 1039644.586 0 618711.3463 1126325.201 1338503.311 539202.6247 0 1042969.515 0 1466679.953 798059.2425 0 1291496.841 1750462.554 1039745.51 1260281.926 1727797.483 0 1737785.965 2016612.953 219230.0558 1758735.658 2276370.791 0 0 1965897.127 0 1620545.176 792457.6795 1101563.03 1067698.721 2282987.685 903460.5908 1221749.394 0 0 0 0 0 0 691781.8398 707463.5891 0 0 0 636507.2242 0 0 0 0 0 0 0 618010.4344 876619.1021 0 0 1247416.775 758250.3895 0 328142.5038 439551.1087 1448383.908 2183181.645 920240.5102 938576.1675 1006289.398 0 1376518.783 1301043.196 2112035.699 2060298.489 1554719.796 1665571.492 1750403.692 1661956.933 1355677.605 0 0 1976469.499 1886810.149 1426576.845 0 0 307480.6658 0 0 0 159879.6128 151402.2027 1801661.161 1070082.746 0 1263178.629 1284157.814 1277433.661 0 1077869.787 1603120.593 1148707.453 1203805.242 1266836.749 1071544.739 1362497.681 1434691.739 1345241.888 0 1610670.142 186278.5391 220937.1 1497992.552 1372763.598 2569626.3 2243365.354 0 1716992.064 0 2790877.95 2068632.215 1752338.903 1917746.384 0 1970891.661 1254126.608 1257832.973 0 1533482.633 0 874316.0518 561281.0075 0 0 0 0 0 0 331994.9609 302298.0791 2071893.298 808623.9166 890441.7879 770528.2304 1117703.269 0 0 0 1341990.312 2139799.108 0 0 942601.7425 0 0 1517449.526 1467911.8 324520.0554 346861.6667 1522614.227 1452111.759 0 857179.9043 1763934.801 2124683.391 2387716.96 1296847.423 0 0 1755700.229 1977338.711 1834799.524 1583830.827 1329117.371 1326934.261 1067347.276 887550.7605 0 0 426103.5799 390250.9742 C20526;C20527 1011-Epoxy-3-geranylgeranylindole;Emindole SB M+Na;M+Na Multiple NA;NA 428.2928 113.8 4;4 428.3031_29 3735780.667 0 0 0 0 0 4135794.754 5770955.054 5876164.247 5578141.174 0 9152764.053 0 5662770.849 5430875.572 4893922.786 0 5035292.85 7417251.089 0 6171116.958 6523712.854 2899721.53 9658367.471 0 0 7877463.506 9219870.571 5116017.979 18709798.99 0 10965067.84 4076696.603 5606765.257 5723815.092 27805598.4 0 4237400.964 4892399.082 0 6446723.516 9046119.065 5256152.155 6429078.776 0 0 0 0 0 0 0 0 0 0 6231397.047 2793498.662 0 13076420.57 7996014.146 5963643.651 8242102.468 9940265.355 8446490.181 6827424.786 8072124.195 14889522.78 7796250.306 5392673.706 9671320.861 7734069.774 15073197.1 10519669.37 0 0 6280456.107 11524717.58 12926874.34 3505662.135 6741611.02 2891058.162 5868521.738 6426436.557 6606709.715 0 8122759.283 0 6570436.017 8852377.369 6111924.927 3095930.952 7050419.403 0 0 0 0 0 0 0 0 0 0 0 4351955.573 4093539.321 0 3841511.892 9420603.328 16001248.45 23808707.35 6326091.461 0 5637847.662 5102805.347 10876579.53 14586937.19 7737788.795 11566123.22 12983278.34 2390932.746 9413933.663 0 0 3934864.744 5597600.904 6778969.682 0 6732215.475 5693645.88 9448013.876 7264586.629 6686362.192 7008411.29 12569860.42 7966083.908 4471932.682 5504394.462 5134326.869 8126661.988 8168899.097 10567093.96 0 0 0 0 0 0 0 0 0 0 6204718.311 4998529.828 3035133.817 5107811.496 4710310.396 4210035.677 18361341.32 20327422.08 12219905.88 5033324.355 9387876.035 7925272.078 0 1709900.353 12745019.11 5226795.216 7060845.782 0 0 8827772.107 5800456.356 9917243.203 5103396.068 7583406.026 15209674.81 0 11065255.7 11897191.29 11248821.08 4553614.235 7994413.645 4419878.297 8146248.873 0 2286447.372 0 0 0 0 0 1385091.491 C03641 Sterol 3-beta-D-glucoside M+NH4 Unique NA 428.3031 29 4 428.3216_27.4 0 0 0 0 0 0 7441987.511 17265222.59 15460628.39 13144775.86 23398511.69 23501148.53 24154397.24 14924687.78 13437752.15 13432551.17 13333989.31 12294891.93 21278048.71 14180084.05 18635170.58 16480150.34 0 37685961.8 0 0 23973377.56 36822299.78 13366383.33 8280332.598 20577974.38 23100449.88 0 15418277.08 18521779.3 12774203.59 19047859.8 12674229.55 13870773.95 23438678.04 16666733.39 18232327.75 12928050.05 14189413.35 0 0 0 0 0 0 0 0 0 0 17669850.27 10640974.39 0 22291834.73 15965949.81 12755449.72 14892662.44 15876349.05 23117674.78 11391066.92 15354070.24 24586192.63 21347856.25 13898571.5 24747933.56 17224560.83 33980927.82 25760161.17 0 0 19296359.03 27773241.06 25805364.3 16912278.02 21733790.69 16729592.78 15523363.07 18859380.94 25831629.82 16044166.51 18596681.76 16962274.34 14914401.89 20271982.32 15960701.6 14633892.47 12764201.99 21021324.51 0 0 0 0 0 0 0 0 0 0 15668533.71 20591842.87 13872289.33 12531552.18 22452523.37 33598731.34 35200259.47 17964006.23 15745158.16 11771783.63 17867341.66 24565962.38 26935956.86 18713891.91 17430015.29 27536058.83 18118187.2 18858296.52 0 543201.4541 15368640.35 19300376.63 17822964.88 9559267.468 15784088.1 17072374.5 21739516.71 16186581.18 15802890.95 18446618.56 24347407.85 29126332.84 16494866.82 14324498.6 12581213.44 17661154.91 21250300.54 23357649.66 0 0 0 0 0 0 0 0 0 0 19879864.41 15754396.43 11077206.94 11989327.49 17853013.12 10117172.26 5428952.537 0 29492898.34 14133293.04 20868301.87 19194474.8 0 10723748.45 26589730.28 21150199.56 29235771.69 0 0 20850106.15 15696538.86 21053476.04 20224061.21 25108407.66 22779506.51 24837868.42 20349102.62 32716546.37 16755124.34 17414582.07 16795139.45 19427353.75 20453340.72 14088620.09 10347372.36 0 0 0 0 0 0 - - - - - 428.3216 27.4 4 428.373_24.9 16227498.73 24994700.79 17562773.74 17552550.39 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1371740.704 0 14976731.25 14946720.67 25379485.51 19004900.39 18215871.36 18125168.06 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1467314.585 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18817611.98 18619944.64 20581461.03 22338395.39 19107651.98 20236260.01 1750158.735 1751140.006 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1729910.071 1839177.043 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1822537.457 2023368.005 19911275.28 17663697.7 21977891.15 21993259.23 18821979.58 17991646.1 0 323921.5965 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276229.5879 273558.9504 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17299630.29 15959756.67 22363532.05 23151814.74 - - - - - 428.373 24.9 4 428.6993_55.7 87896656.36 70473859.33 64852790.34 71866192.29 147709278.8 149733372.5 117218903.9 138541402.5 137212528.9 162404530.2 159885115.7 146613279.6 128691463.4 145207946.3 131696650 163320318.9 133995315.4 116919206.3 152896282.4 133244865 124871226.2 180069421.3 87448675.23 133350133 142497697.3 135751764.7 115090809.9 127754304.8 158608452.8 148700569 145488850.5 143825017 137312505.7 150816266.7 150497473.1 141632106.3 129101408.5 147556448.9 125603646.5 136710559.4 147319478 151606691.5 173048212.8 152896045.4 145771970.3 141517528.4 64382642.89 65840623.84 61553535.89 61742212.9 72800846.29 72283287.87 107621218.1 104852927.3 155730763.3 133300298.9 133542303.6 138736983.3 146129395.5 139096867.2 141974385.1 148668172.2 176279427 139218061.8 140017804.2 122883002.8 128292190.2 134217413.5 139490550 138742714.9 144444797.3 150907778 94554547.18 95140460.92 140240215.7 170270788.8 152345219.4 126681239.4 142697499.5 142611642.2 144822157.8 151623088.5 143389395.5 154902759.7 151720952.3 153426008.1 143637009.6 148059901.2 142266401.8 157177205.7 139821542.7 141633581.7 133604453.1 135022093.3 62795479.12 59325165.43 50165201.01 59423476.44 73303635.19 71661995.21 94552063.23 93866749.13 147335548.4 136118663.6 140402473.2 143479114.4 140554755.9 169467463.1 164007668.7 121245165.9 144438321.2 124125049.7 173511550.7 142812807.4 127501015.3 140195357.5 137327550 139828165.4 138994593.6 140544794.8 92654964.3 93664010.87 143387367.6 141945171.2 144823881 140382700.3 138098829.2 150140441.3 175682036.5 147874131.5 158473023.6 136996058 146507461.9 138804469.8 167963602.2 139412022 138822052.4 137850708.6 159894516.2 145537382.1 122190650.4 123633360.4 64909512.21 69817966.17 61661381.62 66079630.27 80527468.17 80755743.34 97129124.55 99364080.43 151349016.1 121849757.3 117320244.4 124198319.7 135405341.5 143561523.4 128921017.8 144339599.3 124320259.9 135806890.2 160245195.7 171947507.4 149905962.7 146096421 144002456.6 139134298.5 137876209 97184526.57 97655511.43 155101032.7 147120375.1 141343103.9 107404359.2 135806885.3 162194449.7 197116898 150126231.7 125261184.3 199705074.5 140800055.5 144893429.2 141397957.3 150240006.9 136439633.9 157908514.3 125273121.8 124521315.1 79674646.4 78247350.9 69119924.09 125605904.7 - - - - - 428.6993 55.7 4 428.8038_29.7 0 0 0 0 0 0 0 0 0 0 0 2249124.584 0 0 0 1865261.975 0 0 4087995.261 0 1563794.571 0 0 0 0 0 814151.7314 3773950.507 0 0 0 1984151.163 0 0 0 17379559.41 2039932.093 0 0 0 0 944658.3126 1042502.077 994546.6502 0 0 0 0 0 0 0 0 0 0 0 0 0 3201079.079 0 463182.8526 0 2949826.106 0 0 3245884.991 3132236.73 0 0 0 0 5598876.644 5817435.514 0 0 4450306.702 6418998.309 0 0 5491393.384 8137014.81 3052839.874 1600875.618 6444700.331 0 4975138.883 0 1953273.27 0 0 1186615.183 4462612.766 9280269.137 0 0 0 0 0 0 0 0 0 0 13627433.94 2015880.705 0 0 2519436.602 4473204.01 11318785.17 4014900.831 0 0 0 1107447.64 1819971.676 3610709.874 4556314.001 6750952.203 11511623.36 0 0 0 3074101.443 5538495.037 0 0 1614211.623 4773757.787 2089498.19 0 0 2719195.165 1830243.716 4387437.857 3523437.859 0 0 3031406.072 0 2158897.488 0 0 0 0 0 0 0 0 0 0 1681128.8 1734336.685 1477437.129 1179087.934 2077808.513 0 0 3900647.156 1948831.145 1378615.901 3271888.864 2183918.528 0 2391063.427 4245503.436 1770310.984 3489928.183 0 0 2298462.072 1686044.941 2002214.767 1815612.93 3680229.168 2729910.756 3567636.802 1205952.096 3500082.587 2576494.652 1949923.391 1696791.847 2212914.121 1865720.944 0 1299418.216 0 0 0 0 0 0 - - - - - 428.8038 29.7 4 428.8261_67.5 2669547.626 9475983.451 5733188.822 5704857.712 999238.8715 994664.6398 936686.5377 1876050.579 913955.8296 1173111.763 3015230.963 1072853.632 696214.677 1001114.224 998200.2628 1049681.36 978627.3605 1075462.592 1180351.705 930080.437 1058075.225 1000301.321 991879.2094 4029029.276 1010561.987 1699408.842 2045223.3 1112401.871 1202958.029 0 897336.0173 1147698.501 912256.1703 1075995.371 1248012.346 0 949364.9232 955481.0017 1080424.747 1123509.387 2340020.511 1645162.786 984465.1292 1293617.581 876748.0875 655748.3261 4295698.927 3710517.555 6455561.127 5931652.125 2215815.268 4197395.738 614296.7542 581687.7623 2241399.386 899407.5375 1102317.943 2319310.901 820418.9641 1128405.221 3712093.72 849894.889 5045926.373 3508040.993 810506.0765 2256237.77 1858589.206 885556.9475 1410497.043 2941659.023 2474366.35 4499304.493 380400.101 599507.2126 1718742.669 2376135.583 4965230.423 568002.2258 1259412.981 713808.3692 1026627.49 865323.5915 1733043.788 859415.3538 726270.3212 461080.0505 2474753.721 2789876.01 1744519.209 644400.0504 715005.8484 648121.3306 422561.1367 599503.8442 3642551.085 3966516.362 4253603.996 7297543.305 5579634.977 4322940.332 755321.322 826532.7706 1968455.893 826164.2992 743791.4413 3085869.4 1559677.291 2143083.12 0 0 1230682.146 1815733.907 1214622.993 4770642.817 1764183.437 1088101.482 3604343.814 2745578.413 1003509.438 3392717.603 705606.5915 710539.5109 687433.4295 782309.5872 893568.7906 1021899.225 2686391.739 1997176.461 831397.777 915944.198 1092116.009 960236.3392 1782699.995 667018.0948 693667.1434 1171135.011 935567.9113 811581.8177 1951402.424 2747865.165 754364.2715 706361.6444 3233563.736 2883161.38 3874656.93 3911771.873 2838032.955 3466017.139 481759.4457 474386.6381 3208180.726 419858.3627 1262478.093 611940.5101 1427160.877 703752.3989 0 0 1334963.219 1063061.828 510125.8609 1168060.48 3238796.208 3144520.582 3148625.059 3091630.416 574855.6033 1305684.218 405993.5929 2914599.644 1581350.519 926003.0322 1548433.57 552743.1906 2231970.74 1810948.042 4421655.158 3631292.287 699808.6905 1358601.053 633410.6006 2180730.704 2437435.352 737264.7168 700366.1211 571492.2388 495322.587 3882010.942 4476595.872 4961947.331 500717.7182 - - - - - 428.8261 67.5 4 428.874_50.6 1199120.024 3078156.412 1480418.842 1546476.017 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1443238.972 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1503594.966 1602532.09 3208190.009 2768420.607 1603671.742 1248711.858 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2393424.181 0 0 0 0 0 0 0 0 1381737.302 2809279.406 1984714.148 0 1039942.338 1403374.761 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1375157.897 2338861.437 2322401.551 1666652.597 2105351.719 1424856.72 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1561739.595 1448983.267 3373179.015 1667010.19 C06650 23-Dihydroxy 111-Trichloro-22-bis(4-chlorophenyl)ethane;23-Dihydroxy DDT M+2Na-H Unique NA 428.874 50.6 4 428.9347_90.3 2270902.781 0 0 0 0 0 261760.3146 175359.9531 0 0 0 0 0 218677.4528 214194.8261 492208.7965 0 153387.2204 227873.9471 214367.5894 152743.3615 279842.7174 0 0 275252.3562 0 182004.9122 174648.3962 201476.4586 0 0 162413.9844 0 0 237354.5789 0 0 242766.4152 184466.4261 198174.6645 229686.9917 197615.4887 256172.9244 209887.3891 212710.6869 227028.814 0 0 354339.9991 0 0 0 166116.4545 146003.6011 85073.37561 174370.8213 0 86109.35334 171471.5121 105281.3315 285441.8424 349172.5157 694626.7309 347868.146 263236.735 119731.2661 0 31582.94373 67584.67327 0 153895.2253 104239.3394 219139.268 730826.5592 0 261936.1243 473880.0259 114128.1152 313318.5145 396716.2249 223094.4776 385385.1246 489953.4684 220238.7727 996646.565 0 145834.4465 126933.4915 233597.4724 0 121641.585 67926.36549 454519.7223 747037.5807 0 0 0 66195.32946 0 0 165945.7648 0 218953.2826 122948.5976 0 403290.3785 158212.3115 316363.983 728645.8438 0 217683.9989 168445.0816 552910.8718 244319.6063 0 89715.22145 143762.0481 174908.8826 151027.2596 194984.8661 150828.9801 154610.6639 0 171424.618 0 295495.6186 337583.2062 233086.2251 0 0 0 0 272855.8222 310326.0405 473315.2895 127384.4564 191503.5499 192669.2712 342117.8363 209037.6492 298462.6243 514611.7862 0 2437844.052 0 0 1537503.864 0 174462.1082 322124.9707 234200.6493 275087.6238 0 128605.5538 156822.0353 198878.5897 244655.855 0 0 0 0 335317.917 0 0 0 0 0 166075.0913 203899.1601 299454.1826 0 0 0 156963.7944 0 235739.1767 0 0 159095.7882 158246.4346 0 153849.4977 205053.7899 150312.3262 466912.2044 0 247551.9067 0 0 1416164.825 796914.3306 C03076;C18578 4-Bromophenylacetate;4-Bromophenylacetic acid;Fluazinam 2M+H;M+H-2H2O Multiple NA;NA 428.9347 90.3 4;4 428.9954_65.9 5592271.548 3555983.406 7635367.325 11840773.43 5458627.521 4492386.502 5454058.115 5553137.255 7058176.249 10594069.57 10811794.04 10124387.2 6168205.767 5618308.638 5167902.315 7178894.56 5088442.921 4483215.505 7042454.849 9511415.453 11815913.22 6717554.327 3769853.238 7290911.425 5213474.368 4223765.454 5891427.758 12855164.34 7604140.926 6344587.733 6062392.006 6818552.738 2377642.674 3301785.831 6441178.378 9148913.461 9810935.055 6065439.638 6611395.91 4046866.142 5542029.935 3737301.052 8656340.585 5212580.662 6737512.485 7192284.302 8610629.469 10769991.12 3031741.722 1996380.01 7260731.607 10679013.29 4708272.429 5729671.623 6870023.844 7578473.525 7044434.37 7027418.389 6172312.952 15318961.51 7797595.068 6687395.632 7330166.73 7093597.934 6667455.333 6674904.152 8242446.153 10820397.4 9126187.458 7990445.721 5159153.166 4987190.432 4910101.489 4752534.978 6675777.555 9104915.332 3011816.755 8365460.732 6945763.763 5651079.793 6365949.668 7312381.43 7998632.634 6093960.968 5773081.586 8447320.812 7097512.864 4382719.207 6766061.679 7674170.488 5496599.157 7309574.32 7760506.646 6846483.81 9719154.194 7711661.671 3063260.445 1964448.213 13209727.09 10279729.04 4711097.292 4955407.494 8301883.452 4399351.878 3999183.471 4718339.294 7177602.819 4720762.963 7427588.38 8243342.907 0 10242960.39 5676645.289 10555287.89 6484955.577 6039509.06 5295953.247 8723449.479 8908953.526 8557046.924 4812923.969 4893467.654 9647021.914 4401956.726 6355469.671 7394817.594 6633109.693 4527240.148 6963150.629 7354485.756 7897635.136 5892460.296 7745575.337 5765295.948 8927345.995 7225208.842 9247987.466 6799029.302 10396532.4 4773536.169 5594209.95 0 7545385.843 7825855.597 2833057.795 2531866.838 6674416.323 8150603.531 5332652.418 4960858.644 3916837.218 5601383.761 6104636.255 6390891.636 8528179.773 5492171.003 5154960.895 5663360.055 7702881.368 8268174.148 4385869.789 9586224.396 7686630.806 5775002.258 7102556.605 6414695.107 6242724.306 4505616.504 4221381.918 5299568.631 6777827.902 9628076.563 5683270.876 10104110.82 10285930.75 5577770.02 5313220.226 7097424.534 7143185.068 8906646.661 10539119.93 6733944.461 4898201.267 11159412.77 7956799.16 4249301.45 4528771.075 6725403.982 10704508.55 3751296.288 7156476.662 - - - - - 428.9954 65.9 4 429.0246_86.4 0 0 4759988.62 0 5163473.932 1535097.457 0 0 0 146226.7479 0 0 0 0 0 0 0 0 246845.643 0 0 427042.7337 0 0 2483920.48 0 0 0 0 0 0 0 1821653.065 0 0 0 0 0 0 0 0 162912.5597 626940.1054 359612.0278 3182014.849 4620306.302 2382551.719 0 0 0 0 0 777754.7501 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1558773.774 1432867.063 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365041.4688 0 619928.9495 0 0 0 0 1118295.925 0 0 529846.3975 0 754594.5038 6453856.229 0 0 0 0 0 6494458.172 0 0 0 0 0 0 0 0 0 0 0 0 5928605.616 0 0 0 0 0 0 0 0 83362.24248 0 0 0 0 0 0 2236794.394 0 0 4185980.563 0 0 0 0 0 3738184.292 3131573.218 0 0 0 0 C00104;C01347 IDP;Inosine 5-diphosphate;Inosine diphosphate;dXDP M+H;M+H Multiple InChIKey=JPXZQMKKFWMMGK-VTHZCTBJSA-N;NA 429.0246 86.4 3;3 429.0613_80.9 2153794.418 0 0 0 5946368.226 6330624.438 1643768.512 3310521.621 5481843.703 8802741.659 9739908.931 13348274.44 11703508.19 6368782.128 2967874.977 8147191.541 3399327.25 1378284.163 4321071.47 5984103.161 8754756.985 7273924.88 6527893.327 5637683.277 4523043.601 5802111.712 4062445.816 10018549.63 11277177.69 5682768.384 5275704.869 4585512.031 5373059.082 8273900.813 6087531.398 7371813.379 11995078.23 8590027.186 4732751.761 7253094.466 5765450.983 10557558.25 8501684.024 8344949.935 4898499.154 5036166.51 0 0 0 798995.0022 1333881.565 1412600.041 2336412.891 2104391.377 5263302.451 4061289.151 5560211.723 4280688.719 4584253.713 15470471.86 4677211.771 5607532.242 8208105.431 6510692.32 6247186.612 3618436.604 4732289.242 8570460.45 8788884.561 9517762.312 6447603.894 4710786.992 2394854.276 2501421.208 8238700.203 9782874.801 5266194.818 6428523.283 5953022.221 6117034.596 5466244.204 5532924.328 9038458.565 9437757.634 4930957.584 17126832.61 7194777.301 4379438.886 6243000.463 8489352.494 4730633.71 7222700.115 5644444.337 5213714.741 0 1498331.278 939634.7161 1249591.743 4953031.932 5702865.036 2210723.106 2166380.682 8364193.229 4147465.639 10586924.88 4009320.949 6522616.49 4121649.92 5621088.162 5592822.955 7613844.08 5286241.635 6978437.961 7707638.462 5169647.654 3524067.831 4294050.013 7726097.172 6947264.375 7394480.935 2095257.789 2063332.965 8635585.93 5475711.616 5663430.788 9241723 6231218.915 5217618.16 13806403.22 10219635.84 7479430.287 6035152.362 9255732.423 4125260.593 16379078.75 5509161.909 7998272.317 6649354.319 8626721.518 4139617.878 4239501.001 4012245.423 5476713.485 1816627.976 964440.5799 1453232.127 2149435.725 2036881.418 2397200.754 2514876.667 5784157.823 3488772.674 3720611.242 3728147.992 7659956.053 6351555.767 4614091.231 5727578.514 6637429.453 5201573.07 7171459.153 11459369.66 6081492.434 5322260.046 5691691.958 6287007.457 5255994.276 2327454.951 2307451.14 6553302.939 7870828.04 9835063.745 3289794.211 9259971.678 11606046.9 14221160.09 7235966.895 6090860.303 9002493.61 7980238.392 13101196.4 8116351.383 6197021.784 10005063.96 7300644.6 4224944.375 4417257.932 2190775.069 2065654.906 1220546.019 5574737.511 C00570;C00705;C03861;C06775;C10837;C10957 CDP-ethanolamine;Cytidine diphosphate ethanolamine;dCDP;2-Deoxycytidine diphosphate;2-Deoxycytidine 5-diphosphate;Dibenzo14dioxin-23-dione;Diphenylenedioxide-23-quinone;11-O-Demethylpradinone I;Turgorin;Thifensulfuron-methyl;Thifensulfuron methyl M+H-H2O;M+ACN+H;2M+H;M+H-2H2O;M+NH4;M+ACN+H Multiple InChIKey=WVIMUEUQJFPNDK-PEBGCTIMSA-N;InChIKey=FTDHDKPUHBLBTL-SHYZEUOFSA-N;NA;NA;NA;NA 429.0613 80.9 4;4;4;4;4;4 429.0878_103.2 0 0 0 0 0 0 128679.7531 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286940.4089 216677.5558 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227006.3735 80959.98135 0 4244018.34 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195498.0399 151011.8977 0 336389.468 1722005.843 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 716741.5199 405172.0413 0 0 0 0 0 0 559007.054 523761.8923 0 0 0 0 0 0 0 0 0 345725.2932 891006.273 0 0 0 0 0 0 0 559168.339 622051.8775 0 0 0 0 472093.0344 0 0 0 0 0 0 0 0 218342.4342 0 333631.8539 0 0 687725.157 503352.0141 0 0 2290313.093 0 0 0 130785.9351 100762.69 0 0 62578.86772 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171923.8177 184811.7396 0 0 0 255253.5307 0 2882928.942 0 0 0 0 0 0 0 0 0 0 634452.6441 0 0 0 0 0 C08145 Diethylstilbestrol diphosphate;Fosfestrol;Diethylstilbestrol bisphosphate M+H Unique NA 429.0878 103.2 3 429.1705_92.2 938158.0359 136340.1283 0 136335.3656 106635.6088 189394.3133 0 0 0 0 0 0 684163.9149 259861.5237 0 19613.5731 0 0 0 0 0 490806.7121 0 0 304127.7758 259118.9901 0 0 286081.3062 0 0 0 0 0 445582.6959 0 1372386.428 0 0 0 49441.92374 57857.00222 38392.82408 0 368560.8234 407220.652 242790.0547 275524.5829 224001.0514 184404.1117 278450.7596 254708.1057 0 0 0 0 0 0 0 0 0 0 461202.347 0 0 0 0 0 0 0 0 0 0 0 0 37453.39395 0 0 18369.78051 0 0 0 471265.7301 51377.11843 63023.02972 0 0 0 0 321318.4827 0 0 204228.5213 163990.76 285355.1696 295537.5127 155752.3311 221789.1409 278582.9309 252664.5611 0 0 0 0 0 0 0 0 218953.5192 0 0 0 332347.3949 0 0 0 0 0 0 0 1749877.641 555198.342 0 0 0 0 708108.6303 0 0 380275.1816 185043.8518 0 0 0 497496.3405 0 0 654244.1729 0 0 233125.5548 215547.0456 246080.2898 278263.4759 233440.2982 0 194334.8936 298257.2448 0 0 0 0 0 0 0 0 0 0 0 0 329712.6561 0 2855285.825 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 42398.93319 252103.6958 211415.6349 42495.19755 1835109.806 C09275;C19329 Mammeisin;Apholate M+Na;M+ACN+H Multiple InChIKey=JIFOADIANOIMSK-UHFFFAOYSA-N;NA 429.1705 92.2 4;4 429.2333_16.5 0 0 0 0 0 0 0 80122.13212 0 83517.37068 0 0 0 0 0 0 0 104506.6223 0 0 0 0 74659.35856 0 0 846190.0703 0 66239.47751 0 683911.4952 67266.22013 0 0 73949.47529 62133.24649 189567.2754 0 0 74795.78925 0 0 0 0 0 0 0 0 0 0 0 1178027.355 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1607653.097 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 955363.1522 0 0 0 0 0 0 0 0 0 0 0 0 133977.0329 2077629.487 0 0 0 0 0 0 129969.563 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C06807 Acetophenazine M+NH4 Unique InChIKey=WNTYBHLDCKXEOT-UHFFFAOYSA-N 429.2333 16.5 4 429.24_30.9 11120324.93 251334099.9 952678382.7 876290190.4 24088640.77 9279821.198 18251448.24 15661529.65 10275137.63 16161190.05 18027226.36 9250201.236 16117653.47 21496764.69 13466298.81 16798738.32 13761809.17 11403201.16 18203216.13 14259514.78 11974966.62 12546758.16 11029034.6 11075273.61 9701958.444 10040804.19 12060955.17 13038900.76 8065367.967 7864983.022 6523952.577 15312734.41 11308137.23 9103179.003 10663337.97 6505755.446 7278290.43 13490922.5 14301377.66 11147619.6 12557273.97 9999104.83 14632473.78 16066666.57 7343137.656 5304252.203 1218630052 1162602059 350944472.2 203369949.3 1078324890 1015122522 32100082.85 22966967.51 27030863.36 23674216.58 23054832.09 30343515.27 20571167.16 22985300.51 20982292.04 18657627.85 21578299.83 15972693.6 12094016.47 16474701.9 13376232.46 14649760.16 15296392.81 14206186.89 15150167.67 15029732.65 14570911.76 12874954.05 14732564.15 16224264.73 16069873.63 12634880.09 13203783.14 14610864.15 18513671.32 18352379.56 16456158.24 16203091.14 18016555.01 19197192.71 15960817.18 15996201.66 14215745.74 15334099 15767742.44 14012882.54 11103926.31 11319649.58 1134807883 1159966957 240826989.3 228246883.3 1097694677 1124939787 29401470.66 17383435.79 18972077.09 17156714.7 21407006.95 21133977.03 19846629.47 19135677.73 16552809.31 10086413.28 23615022.27 22180572.66 18548698.04 18631287.8 20366942.12 18436662.17 18830981.37 17116111.08 16656232.9 18636299.5 12798739.15 13524070.72 15844028.4 16327179.9 17793765.45 14355563.61 16511992.3 15329756.14 16593790.53 17945679.94 15583853.75 16215954.83 11342163.18 13203247.26 12668796.12 14742589.74 14360894.75 15827854.69 15357989.1 13864399.17 12064033 12654250.13 1109976709 1065928380 263392420.5 230339730.2 1115491771 1074999174 27710410.33 15493643 16629179.12 14723793.52 18087851.73 16007164.51 17629492 16254070.35 15736783.4 11701316.23 14597816.33 14346835.14 15303659.52 15526910.28 6533317.802 6281264.114 6445812.827 13405076.75 15191927.55 11739130.33 10842529.97 16312935.92 15207332.3 15260638.49 14443478.57 14114001.57 13346686.35 8844359.406 14487601.2 14403046.01 9490982.001 13134577.77 11812761.1 13755723.93 14960044.33 12139956.97 12677174.66 10181288.3 9570190.989 1075484396 1036484279 252211701.5 37362495.32 C07469;C09038 Irbesartan;Aspidoalbine M+H;M+H Multiple InChIKey=YOSHYTLCDANDAN-UHFFFAOYSA-N;NA 429.24 30.9 2;2 429.3241_28.6 0 0 0 0 0 0 1844618.963 3366080.27 3118072.004 3066883.213 3768983.595 3934960.934 3911925.662 2739667.403 2700232.041 2762143.289 2550632.746 2801228.795 3867586.568 3240976.248 3435800.491 4382932.969 0 5249962.465 0 0 4057979.624 5081112.091 4345023.937 0 3898891.664 3966014.134 0 2665228.826 9896080.559 2742660.156 2424072.557 3450256.053 2672248.275 3671743.621 3059653.754 3297496.074 3251058.037 2534684.689 0 0 0 0 0 0 0 0 0 0 2908887.09 1671336.271 0 3960927.089 3744759.189 1941924.373 2088224.3 3406290.277 3029597.038 1517943.342 3045865.721 4764740.075 5450281.146 4242750.175 4940763.948 3942291.176 6334813.014 5577712.044 0 0 4257398.403 7154988.866 4774657.854 3500805.078 5122410.657 0 3821200.496 4084751.705 5926977.095 3599869.981 4185236.009 2877952.144 2275863.891 3239367.275 2880326.72 1818580.016 2471247.07 5440786.182 0 0 0 0 0 0 0 0 0 0 3171945.755 5023723.903 2360866.21 2362688.408 4988899.249 7804391.079 8200313.992 3858382.303 927369.7691 1458191.061 2959909.349 4223963.945 6572522.555 3345900.582 3311116.29 5710706.141 2464800.132 2838113.74 0 0 2453530.325 4659388.631 2651283.515 3512045.411 2615536.999 2110594.314 3109711.169 2821684.894 3518826.454 3295181.472 6044132.925 6553135.463 5292714.501 1128920.192 1408094.867 4314700.382 4135699.799 5089512.475 0 0 0 0 0 0 0 0 0 0 3376933.003 2589052.348 0 1962539.33 3466241.11 476684.2618 0 0 7398346.893 2565575.738 3177673.085 3115739.991 0 2009131.936 5878612.621 3774656.318 7184807.525 0 0 3928987.016 2237560.529 4595406.902 4226966.688 4196165.34 6696741.813 5358957.459 2660183.593 7425628.781 4287011.013 3247879.016 3412163.274 3276761.379 3986601.65 2886902.239 928555.9999 0 0 0 0 0 0 C02367;C10795 3-Oxododecanoic acid;3-Oxododecanoate;Buxamine E 2M+H;M+2Na-H Multiple InChIKey=DZHSPYMHDVROSM-UHFFFAOYSA-N;NA 429.3241 28.6 4;4 429.371_28.6 25632474.94 36284251.6 25641152.11 22225855.47 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40478860.38 37097347.77 57489090.35 35223259.99 49741958.78 48742588.57 4599409.551 6201808.102 0 0 4957256.716 0 0 0 0 0 6416636.362 0 0 0 0 0 0 0 0 0 4812321.111 4937679.03 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4480354.852 5145999.405 57690213.52 61960844.63 42789080.47 46362482.19 52494949.75 49451173.89 3545548.32 3744544.868 0 0 0 0 0 0 0 0 0 3557367.689 0 0 4144011.526 0 0 0 0 0 3681456.9 0 0 0 9651689.185 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6458127.602 3966139.654 48450387.26 45619235.94 53907612.97 39847435.69 32730021.06 33315365.86 0 0 0 0 1558215.396 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43207572.75 44353679.03 47117513.33 43477878.58 C03910;C11509 (24R24(1)R)-Fucosterol epoxide;(24R28R)-Fucosterol epoxide;(3beta24R28R)-2428-Epoxystigmast-5-en-3-ol;(24R24R)-Fucosterol epoxide;3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde M+H;M+H Multiple NA;NA 429.371 28.6 3;3 429.8528_69.8 1175204.041 0 447563.3968 453423.1982 0 343403.0067 414227.6233 0 0 0 0 0 0 0 133398.3794 0 0 0 0 0 0 0 0 0 0 163355.0716 0 0 0 0 0 0 136878.1754 0 0 0 145683.7972 0 0 0 0 0 0 0 0 558111.3728 390573.0588 541327.9571 425957.9497 2261045.426 433111.1122 585409.7257 0 0 0 0 0 0 0 0 0 0 324370.7873 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 520123.8359 508457.9857 589826.3062 640753.8589 630257.6263 560105.5694 0 0 0 0 2314946.846 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 999497.3957 0 0 0 0 0 0 322975.8206 0 2367301.063 0 0 0 0 0 0 0 0 0 0 0 0 616304.0449 632175.6159 533548.4505 341003.2203 762164.0327 685251.0256 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 588135.5246 533403.3421 0 1861221.396 C18100;C18101;C18102 123478-Hexachlorodibenzodioxin;123478-Hexachlorodibenzo-p-dioxin;123478-HxCDD;PCDD 66;123678-Hexachlorodibenzodioxin;123678-Hexachlorodibenzo-p-dioxin;123678-HxCDD;PCDD 67;123789-Hexachlorodibenzodioxin;123789-Hexachlorodibenzo-p-dioxin;123789-HxCDD;PCDD 70 M+ACN+H;M+ACN+H;M+ACN+H Multiple NA;NA;NA 429.8528 69.8 4;4;4 430.0004_60.9 1623107.285 6677297.608 1950178.632 1723587.841 2999054.553 0 0 0 0 1909586.019 1907407.875 0 0 0 0 0 0 0 1347770.681 2027474.741 2330330.242 1580337.089 0 0 0 0 0 1863855.264 0 0 0 0 0 0 0 0 2182761.278 0 350724.5039 0 0 0 0 0 0 0 1671311.269 2197952.478 5799307.429 5503013.198 2687378.368 2988267.049 0 0 1774519.302 0 0 0 0 2020532.802 2654990.454 1847502.123 0 0 0 0 0 385444.2715 0 0 0 0 0 1609553 0 0 0 0 1977727.23 212216.8325 0 0 3353142.908 0 0 0 0 2142182.741 1235708.914 0 0 0 468881.6143 1050823.587 3137393.746 2989432.4 7127792.357 5356254.602 2732296.609 2282908.867 2028406.972 1782863.13 895355.6177 0 0 0 4961759.412 0 0 0 0 0 0 1649427.845 1966896.454 0 6612882.663 889809.1515 0 0 1033164.908 0 2736016.302 0 0 0 0 0 0 0 0 0 0 0 0 0 758176.4624 0 0 0 730365.2193 0 2208969.91 2725663.362 6359571.022 4185173.948 1646696.712 1842497.145 0 0 903349.6852 0 0 0 1087347.255 0 0 0 0 0 1618188.132 818095.0756 0 1749841.282 9428535.067 1788363.79 0 0 0 0 0 0 1074914.319 1881720.696 0 0 0 0 0 3657748.674 1447141.342 0 0 1661758.802 1610019.917 1276300.366 1364291.186 3103894.734 2003894.243 4564033.097 1875956.935 - - - - - 430.0004 60.9 4 430.0646_85.5 0 0 0 0 429791.6434 297921.2225 0 69288.75243 319548.1306 845483.1213 665077.0066 467476.2381 696949.3081 335992.9839 108662.1607 366611.5761 244204.6018 0 81930.18001 440396.8508 1127688.822 334246.6452 257785.8884 254670.5082 191978.5586 248420.2909 145023.3956 860142.722 820612.5296 266593.9997 450838.0835 132088.4207 0 545570.5392 470515.2001 428853.4763 1042217.065 629235.1897 219481.7706 292944.7355 308556.8844 713299.6962 588190.1691 485491.1888 193038.8255 172655.1933 0 0 0 0 0 0 409878.1084 355683.0822 227650.1957 196909.3241 0 218034.5504 319610.8698 1005278.474 235239.5717 244942.6518 356843.5473 700245.5848 237020.8055 0 151736.4409 358285.7668 431202.0171 554488.3398 567924.9399 675160.3442 234918.9168 181505.3504 439135.1336 359244.4593 164655.3398 214450.633 211126.2933 217200.557 146532.8895 93577.94669 499491.6766 950022.9606 712262.8692 1054751.659 270469.2471 159352.5381 380637.8068 238846.9383 405132.9989 369028.0666 175857.8993 364364.7568 0 0 0 0 0 0 0 193697.9674 322458.9001 287144.1907 798937.6322 224695.5574 168000.9241 476338.7231 611053.2563 229224.6258 428908.5075 269089.8618 441504.1885 247434.6269 338139.4813 348457.571 609241.0621 223795.9382 318876.2132 203746.4142 0 0 486220.7687 340033.4591 304480.6866 286688.3081 285025.5106 493167.5132 1362576.994 653155.1917 481794.3346 365464.0986 494911.6893 219382.055 887466.72 456817.5534 35150.40832 436249.3921 232340.2962 326691.8068 313715.7514 291251.1831 0 26413.73747 0 0 0 0 169991.3247 0 403500.0929 174394.4606 295980.8052 424114.8915 470459.8116 178261.1232 533169.2588 427117.1467 278631.5101 475798.1553 446674.4461 539201.7673 0 0 0 329514.4084 208698.339 0 0 269903.1186 376874.9912 353138.2204 0 288923.9448 521380.041 409843.4792 529070.2424 177385.1302 389389.2685 325256.4132 693015.7712 366570.9709 278511.1495 387842.2816 567398.3142 277657.0403 59463.02365 0 0 0 0 - - - - - 430.0646 85.5 4 430.0956_94.2 213926.4337 0 0 1277189.06 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 878228.2799 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 703542.3116 949874.8782 2052567.793 265309.1713 240139.7715 221897.8459 309949.6607 0 255341.2689 0 257504.8484 0 0 0 0 0 0 286862.9573 301556.1623 308036.6094 0 0 0 239805.9483 233330.8076 320446.1165 428350.1195 0 341445.1386 273230.3967 222393.5959 303857.066 253920.1083 513292.0401 0 255007.7673 0 336656.8019 277424.0907 298933.174 552296.9316 263795.8717 368940.2054 302241.8184 352092.1042 1308582.041 2143079.222 1093189.545 0 2750627.59 0 129851.4634 60497.67522 565154.2194 116140.3017 0 161246.2044 124699.1542 195034.6163 337217.5875 0 0 592176.3424 812403.7406 539574.7537 490445.8703 438781.8474 172153.8127 426504.1988 692209.7289 472409.4262 178133.1487 44543.1868 340075.4691 0 161224.6883 446256.5553 182523.5175 444467.488 0 0 393447.3357 326987.1998 756673.7047 245837.9935 1315761.517 573713.8787 838100.4693 360916.0045 1141399.541 404230.6883 683659.2139 770184.2284 0 0 0 57790.81233 0 0 113664.7848 117045.6448 712557.8246 111361.0156 219119.9554 251725.3243 493896.5259 469421.4263 184009.5861 0 269319.3899 682451.52 319381.9991 816014.6342 913418.1876 913018.9903 4384807.249 324354.306 381655.0008 163345.1144 154749.7579 817538.4104 363808.9512 379758.4425 206093.9538 673426.6925 587267.4443 1172613.597 481582.253 336567.0729 755977.1374 584319.6169 510968.2217 591511.9952 396208.6371 928986.2896 466902.4763 435331.162 163275.3662 0 0 0 0 C08413;C13993;C15550;C17355 Glucolepidiin;Ethyl glucosinolate;Ciprofloxacin hydrochloride;Ciprofloxacin hydrochloride monohydrate;Anthocyanin 3-O-beta-D-glucoside;Nocardicin G M+2ACN+H;M+2Na-H;M+2Na-H;M+2Na-H Multiple NA;NA;NA;NA 430.0956 94.2 4;4;4;4 430.2424_26.4 3638253.821 77023277.1 251863335.7 258266411.5 4829255.754 1830653.427 11642169.28 6564989.493 1808067.524 2875765.549 2934046.475 2462953.225 2559043.555 3195559.846 0 0 2860927.058 3049581.501 2199400.922 0 3526649.241 1426396.77 4177765.616 3364178.687 1078652.409 935350.1126 6066342.025 1647299.964 0 93604.15573 2090694.235 3649366.332 8650192.465 1394478.843 1419840.779 0 0 0 0 0 3066668.706 6648569.379 1338372.001 1240423.487 789379.1285 732264.066 333457910.6 319892784.9 113925611.4 56131822.55 285587065.6 284968082.7 9122470.398 6628893.497 4394715.528 3210967.058 3128921.969 5247389.277 5427518.491 5965483.273 5944072.326 3672417.204 4285259.255 3588933.874 2931720.261 4569601.112 9142109.853 3251994.417 2660619.027 3456476.748 4082121.793 4397236.749 3428970.988 4378592.576 3218654.873 3732531.351 4059512.14 12674200.72 3090100.463 2480554.124 9717555.226 4034511.093 2139295.816 2330523.768 4054936.387 3351657.1 6682950.661 4131948.32 3136172.327 3927212.181 4789910.973 4825748.352 3847295.566 3892004.506 329242023.3 319112795.9 48840594.74 58146750.89 316643597.4 309642889.1 6734068.166 3745720.114 3006589.556 4690887.091 5754393.345 5425459.129 4855960.647 5519181.698 3580751.972 2306960.353 2996743.19 4083669.132 4082255.886 2849077.549 5350699.015 5719269.846 4407723.505 5158413.724 2039881.927 8975640.605 3302554.592 3422368.712 2773624.623 3237716.411 4546599.461 2757440.717 5184138.232 5380276.214 5438941.325 1980671.329 8547494.672 10867141.42 6245840.7 3096005.073 3059180.98 4684846.107 3063751.565 8143727.632 2448928.558 3155917.372 2378097.02 3096620.094 301094969.1 301386723.2 62757470.84 52975006.17 304975497.2 304090144.8 6594819.9 2967170.808 2129084.066 3058879.352 3347485.648 3539493.632 3276603.911 1890026.773 1485327.636 316043.5643 10408304.07 565811.421 2989954.743 2973655.415 2181250.813 1026483.689 3934913.634 3593575.347 1904897.58 1645528.713 2500029.053 3936686.128 2211449.216 7405253 13578288.55 10041616.15 10009329.48 365786.5065 5114614.307 2966754.435 1113802.867 2655308.086 2190237.73 3266655.439 3286656.767 1655711.541 938887.1226 1522458.713 1488771.148 297032511.4 293295324.1 68929929.08 11597343.48 C07469;C09038 Irbesartan;Aspidoalbine M_[+2];M_[+2] Multiple InChIKey=YOSHYTLCDANDAN-UHFFFAOYSA-N;NA 430.2424 26.4 2;2 430.2645_32.4 0 0 0 0 0 0 0 0 0 0 1651547.843 1411220.124 2720125.532 0 0 0 0 0 4432737.561 0 7201495.486 879996.747 0 3481822.561 0 0 0 1206849.968 0 0 0 1198679.251 0 4467081.97 0 3740380.427 0 0 0 0 0 1539187.363 0 466304.5255 0 0 0 0 0 0 0 0 0 0 10116572.9 799815.1602 0 0 0 0 0 0 2181248.015 0 1155904.979 0 1050164.057 0 0 3973288.495 0 0 0 0 2719562.038 0 0 6914406.725 3794113.977 0 0 0 1899680.136 0 0 0 0 0 1844927.638 0 4536820.132 0 0 0 0 0 0 0 0 0 0 0 1451380.419 0 0 0 0 1506816.987 2538384.807 3688876.286 3112633.608 0 1477357.689 1945463.973 0 0 2042614.684 864650.5259 0 880255.5206 0 0 0 0 0 0 0 6911680.323 1310786.652 0 4844278.655 0 9793637.787 0 0 0 0 0 0 2912127.937 0 0 0 0 0 0 0 0 0 0 1151324.855 1426286.361 0 0 1017952.152 3041847.274 3625577.339 7917693.122 1326053.092 753256.3733 2220840.783 1695567.105 0 0 25591570.65 1291616.809 1887441.516 0 0 1368755.866 882849.6623 1642560.939 775445.6988 2403122.156 2321315.769 1560702.089 1410100.018 1227618.627 0 699924.7793 0 600431.9754 1269230.158 684419.4033 756253.7255 0 0 0 0 0 968244.9672 C00494 Sisomicin;Antibiotic 6640;Dehydrogentamicin Cla;Rickamicin M+H-H2O Unique NA 430.2645 32.4 4 430.3007_29.8 0 0 0 0 0 0 14341110.24 22240876.2 25679613.51 20904249.82 34502710.73 30770801.99 30399225.53 21233637.42 20719865.32 19532681.3 17161174.49 18345866.96 28851036.18 21112849.21 24581185.67 30027282.45 5612746.468 48037149.44 5542233.114 0 34971923.41 42439323.76 22556212.45 16994258.62 29259196.97 36061191.65 6738475.912 26049483.31 23083486.56 33115573.64 31236661.24 22501047.39 21450461.51 36874763.81 23638295.08 29550153.96 18941613.83 24153072.35 0 5365707.908 0 0 0 0 0 0 0 0 23645699.6 11134562.74 0 32356570.93 20505898.2 18571093.37 20776491.2 23042710.48 34591035.35 15631351.46 22572487.84 32916323.05 27947518.96 19687208.32 31326050.11 24527792.87 42405688.74 36542070.8 0 0 27771210.51 35759010.54 38633084.46 21721722.46 27674599.53 22459914.94 21458219.2 28446539.07 38399684.68 25842255.75 27503605.39 20368922.3 22307098.29 26457778.76 22653426.62 20849126.96 23159703.8 30035747.91 0 0 0 0 0 0 0 0 0 0 20981188 25420954.65 16014248.78 13715701.24 27141951.14 47505068.64 50154803.26 26529037.31 22142743.68 14362223.3 22960992.09 32578514.37 39130597.7 25238906.28 24208828.01 37703771.23 27481808.82 24252753.98 0 0 22474539.73 24059539.46 22153972.56 10334444.05 20160215.43 23010368.88 31049656.2 19900657.82 18436378.21 22947946.62 36659190.58 43030037.59 19064675.97 19518716.42 12581970.74 22998132.96 25227573.31 31949005.67 0 0 0 0 0 0 0 0 0 0 28281885.56 19709910.3 13307457.38 17196818.72 22456773.3 13392458.61 8748247.652 9546134.703 37141214.83 20483136.97 32641416.62 29343843.85 0 16039356.66 36036187.81 29243924.69 36250666.47 0 0 31768463.2 22165438.58 27552441.94 25786038.58 34840554.03 38195909.17 36075832.48 32712373.61 42099434.15 24130360.32 18797488.97 21963270.11 24641293.27 31893775.9 18857332.26 14581609.98 0 0 0 0 0 0 - - - - - 430.3007 29.8 4 430.3876_22.6 27373350.48 36933351.9 20443525.96 15705651.56 0 0 11894527.14 1313030.884 1830603.608 3119098.334 1741480.642 856482.4387 7574568.378 9283541.429 10780502.69 6535167.392 2473354.941 7062398.241 2477760.174 2833806.032 1797379.856 0 3373127.709 1162596.568 0 0 1469412.664 0 2842660.237 0 0 6589443.982 4588223.03 2229563.991 3830910.987 0 2029229.673 6456240.345 1392354.654 8232445.106 0 0 0 0 941230.0486 907856.6018 16842013.88 16793475.62 7981989.939 7216065.552 10157608.19 9966305.752 1890666.727 1849627.394 2312198.894 3477572.769 1428088.929 1341754.247 1265685.046 4197318.846 1233183.375 1422304.917 3065086.293 2562013.246 1242945.17 2131759.45 2772555.614 5435300.204 17808081.53 1298529.023 1393822.95 1188815.466 1853337.155 1730062.338 1264003.708 4122746.363 1198559.994 3408219.146 1497725.997 5951512.058 1278796.051 2165399.462 12089025.87 6177613.048 1265672.883 1295974.762 1303575.861 46596658.98 1550108.769 1259269.854 5949499.926 36516857.53 2011541.276 1966952.042 13587950.64 10580311.71 9325975.698 21611106.74 19333483.62 18012959.04 4981951.477 5576345.328 1094760.796 286928.8278 1174562.607 1703535.098 709714.4234 21584818.33 332805.5841 634541.7589 1052599.343 832212.6943 741765.4217 942493.291 545005.2672 9871029.06 615586.8439 474152.9059 12958521.37 463146.9815 5557295.485 4936271.575 2163235.314 555280.6422 967053.3139 898259.6149 992541.1784 1619591.902 1510391.819 697781.0948 2266676.742 1405593.843 420039.7514 422247.1481 1272354.308 3526292.745 1071436.146 1810484.914 703510.0024 663685.4329 5481818.352 4847736.418 22992865.36 18903740.31 23670359.87 20648401.12 16279954.22 13381588.23 1878927.498 1584637.624 10906212.77 2610564.849 903000.1685 561000.6016 1822581.524 205280.6682 153853.8637 0 15323697.24 14862226.33 14253256.63 11612128.52 492596.0721 2057626.933 487731.9981 1253439.831 282401.5169 1975351.64 1756252.397 176417.3072 1259926.069 0 198207.9191 2760172.908 1253898.094 345306.1362 57573.79042 1877657.687 0 645250.7844 462585.5624 0 723682.022 1660856.464 3413744.962 1714599.902 1635950.887 14323424.23 15959456.57 17759075.32 21550141.09 - - - - - 430.3876 22.6 4 430.6963_56 200795186.5 128462081.6 159244149.3 166167343 345311597.8 349274407.5 261347045.2 303636770.6 313382413.1 366729504.9 352853833.8 335242753.4 303647825.5 341001519.3 297391565.2 370029740.7 309331578.7 263503920 351692567.6 298863198.8 302332876.7 407000451.5 218234159 314293588.4 337065603.9 337659773.7 278293363.1 294535507.6 356991814.9 342680808.9 328232195.9 315728863 303758307.7 344900810.4 342373333.7 308159888.9 305248627.3 325473609.4 274744728.8 308149277.4 332706863.5 371999364.9 393815687.3 367277954.8 324766223.6 340993674.8 142837786.3 143230674.1 137350441.5 137790536.1 149990223.1 160967686.2 243931737.7 240134747.5 346395678.5 301922316 305642243.1 310010958.6 328634163.1 322117230.7 323670908 341363819.2 412752045.1 325677597.1 319135599.1 277745651.5 293219546.3 316889342.9 321442515.5 320096438.9 323959924.2 344376084.7 208734202.5 212809146.8 324957250.6 389458877.2 348992657.4 286612053.1 325653197.1 327081526.9 330730947.3 345094920.4 334074081.4 358407603 341789176.2 356994584.7 327533333.8 339393241.1 321441612.9 371360749 312480112.5 320339008.8 305565306.8 302167123.7 137167394.4 134610929.2 116958249.5 134632123.6 161071039 158556069.5 210839674.6 207186591.8 346751759.7 312600932.4 319863807.4 321683684.2 322426458.6 385561874.4 371882948.5 274596736.2 330965877.1 282389090.2 386095733.3 334565248.6 293264236.8 320491323.2 312821265.9 334597582.9 323689050.7 331295645.2 209702047.9 210482099.2 324076249.1 326520736 323895573 332352740.3 317364854.6 338944264.2 410980582.1 331385480.9 362116769.5 313713061.6 354184659.6 313865020.9 371294448.7 316410017.3 315768199.5 316256140.7 366289609.2 337850058.4 274702331.7 278074390.1 153197539.8 147480935.3 132937272.1 148964677.1 184455167.6 182858758.2 222171685.3 225323592.2 348781390.2 277628918.7 272603605.1 281685058 323793693.5 326016244.6 334441381.6 320343588.9 289458849.7 308646854 379098279.8 395680546.9 335557835.6 331286996.1 332501581.9 318499615 317544495.1 222960305.2 222029823.3 362149449.5 342720901.1 320913098.4 247791465.1 315430865.1 363037969.6 438738238.4 334780538.4 289209805.1 323624939.3 323403484.7 323091620.5 328151833.8 341294290.8 332400425.5 352736219.3 285077514.6 284466356.2 182391198.1 182334685.3 154119994.8 284599485 - - - - - 430.6963 56 4 430.8399_54.4 0 0 0 0 0 3703632.658 3768827.44 3850128.915 5385209.111 4654108.122 4110839.39 3188229.357 1605551.88 3661430.973 5541892.506 2860876.828 3664226.726 2314325.92 2384462.804 3182211.15 3269915.674 5669228.314 907047.4446 2429910.666 2173584.984 2054964.344 0 1566191.855 2295456.405 1487769.994 1425294.22 2835564.357 0 2490510.512 1654579.131 0 1090680.911 2961932.201 1504447.949 1771530.775 4722336.566 3624256.507 3162842.931 2974176.943 1191162.928 1103859.711 0 0 0 0 0 0 1319661.195 0 4068833.62 0 3443151.855 5098231.35 3374118.495 0 0 4597020.231 4698076.723 0 4740464.331 3262340.577 2905843.205 292268.9498 0 897626.4987 2751741.961 941341.9128 287175.9067 242396.1045 0 2876219.921 0 0 2104723.459 1417791.682 3425480.701 2356635.483 3101133.153 1801723.362 3441704.158 0 0 3534221.567 1020218.694 3722873.842 3439017.764 3056084.66 3483839.741 4049064.981 1049367.178 0 896098.7048 1129236.536 0 1032217.116 2595291.772 621233.2921 4483330.214 3755554.586 2393479.744 4825957.115 0 3428300.412 4152968.701 0 3243650.329 2160515.435 3474472.356 459433.1185 2355957.263 2114185.085 403247.0354 3835715.482 1667967.107 1488629.472 393525.1949 2636784.272 1599472.172 2633694.443 0 1084654.618 0 3644133.057 5482736.9 3712655.595 1674026.058 0 0 3680782.146 2543510.962 1159211.593 1574760.331 2014868.891 3850902.202 1280658.589 1340850.946 0 0 958017.3252 0 0 1250095.836 0 0 2108321.29 4519254.21 1624155.851 2128617.627 951682.8732 2894009.338 1729246.361 985727.5963 2508682.486 1989220.97 2722018.157 1720772.7 3313427.89 969948.4294 0 950614.5883 2300035.936 0 2185225.252 0 3056692.024 1962487.49 0 0 5159857.764 991382.9797 4113659.53 969703.8606 4210600.558 3116266.927 2141492.989 960972.8997 1999238.607 2922272.269 5650734.141 4358215.729 2570868.214 0 2245198.387 0 0 0 - - - - - 430.8399 54.4 4 430.8699_60.5 0 0 0 7989174.185 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5397402.076 5560167.46 11210685.93 10306818.08 9106695.944 7911982.647 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1086160.981 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9831150.483 9335802.927 9122587.216 10662515.09 8288568.951 8056117.727 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6677431.384 6617038.559 10463412.53 11319747.9 7783173.907 7572894.471 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6456191.309 6375055.158 10416374.87 0 - - - - - 430.8699 60.5 4 430.9069_65.3 0 0 0 0 6207807.759 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1887088.818 2551454.512 0 0 0 0 1781494.869 0 1242980.349 0 0 0 0 0 2477925.814 0 0 0 2601467.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2286246.792 0 0 0 0 0 0 0 0 0 2794444.578 0 0 0 1368125.494 0 3209192.816 0 4319090.1 2603797.633 0 0 0 0 0 3226943.597 4433315.939 0 0 3935394.898 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3771247.201 3036002.64 6462517.33 0 0 3715397.712 0 2922689.87 0 1738782.412 0 2892750.925 2921233.598 3647708.106 0 0 0 0 0 3049115.961 0 2453685.679 0 1728069.077 0 0 0 2448799.9 1737334.597 0 0 0 0 2515446.417 0 0 0 0 - - - - - 430.9069 65.3 4 430.9135_65.4 738465083.9 667105221.7 649249262 636321252.8 955562510.1 918773535.6 885442697.5 796281230.6 820920882.1 854052931.6 836358988.9 917526652.4 772132213.7 830695440.1 799695234.6 856333570.7 795999279.5 852285364.5 870616560.2 898327088.9 841198887.5 973723744.6 838388934.1 941577911.5 906622145.3 938143282.2 868776494.6 814170619.8 857743205.1 916207870.6 830607057.5 879370934.8 818455421.7 891404011.4 870937780.1 884590068.9 837939331.7 878454438 830535685 882335873.5 909447080.6 931880000.6 867280351.7 929795322.8 920671606.3 888283732.8 611933116.9 603478932.8 574417634.5 702721451.5 692876450 705472508.8 868190633 880029032.4 966334973 894777058.5 875451616 932699719.5 934049662.2 882088558.6 982074301.8 935974175.9 1043744159 739126946.9 918870227.8 878993837.5 812340081.2 902231459.7 807858494.4 841204377.9 882888280.9 842549592.1 750702308 750595163.9 833702681.2 873612787 854151384.5 794029310.7 835885859.7 883132982.2 860953100.4 885066739.1 870218949.5 843491534.8 858433096.5 760522940.9 836132365.4 799612872.5 866715784.6 877022205.2 836837672.9 817423866.5 810474901.9 806376253.4 608556613.9 614388824.3 615921091.3 603559097.2 634688804.2 610483399.7 768165292.8 773521634.7 931713783.5 887498323.3 839315862.1 904228881.3 884097779.7 897273692.9 889932342 801546614.1 868976903.8 889212384.1 981268566.4 883218848.8 832618691.6 845167819.9 857250178 918489233 841434749.3 921634365.3 764139356.4 794026355.5 901155862.5 891771866.7 862917130.2 838577729.5 943191451.6 869338875.2 884422123.6 827765447.8 889729172.2 845432369.9 809337450.1 831016897.3 875806885.2 884926282.2 803772162.7 834301870.8 893547528.9 856291016.5 848535241.7 828220761.2 612183785.2 573111109.9 589437634.2 642967194.2 732026656.7 694914624.7 755600130.1 763702370.8 883215960.9 846299142 815917779.8 826526851.4 843903202.8 862187846.7 935704246.9 917481351.7 866905252.8 834193971.5 884487703.4 896177836.2 876965106.3 913414793.6 904183811 865815219 849327372.3 769909508.3 757874721.3 860627995 866723223.9 953245566.5 841219245.4 858700299.6 895304469.3 896509440.5 909241091.3 873720476.6 658943011.2 840573173.8 899517463.7 814628172.2 929900515.3 884766070.3 825706410.3 831310932.8 820171764.5 674881133.4 654649480.4 663848205.8 795733795.1 - - - - - 430.9135 65.4 4 431.0029_62.1 1020717.331 0 1648344.129 0 0 0 0 0 0 0 0 0 0 0 0 0 2671726.625 0 0 392958.4857 0 0 0 0 0 2816263.918 3286034.701 0 2484663.914 0 0 0 0 1864183.67 0 0 0 0 558621.47 0 0 0 1522821.538 0 0 0 2744558.782 1623163.293 0 0 4677554.967 3778683.18 2237751.75 1443052.85 0 0 0 0 0 0 0 0 1476876.377 0 0 4427132.408 0 1045377.555 1696810.51 0 0 0 1167536.829 1273127.137 0 1130716.711 0 2159963.106 0 0 0 0 2473573.276 994943.7868 0 647432.9004 0 0 1485580.31 0 3291206.741 3675617.08 1584651.178 1498002.613 3242626.73 2611546.104 0 0 0 1711537.413 474388.318 2605654.866 0 0 0 0 0 0 0 0 0 2599175.042 0 0 0 1931059.815 0 0 0 0 2175786.85 1595760.111 0 0 0 0 0 3472172.108 0 0 0 0 731856.3998 0 2622858.512 0 1894418.852 2989878.461 563250.9695 0 3191272.144 0 1671439.768 1708448.734 0 0 423976.4511 0 1984216.333 2108248.955 0 0 1324830.013 0 2385421.098 1549859.82 0 0 2763792.46 1899445.128 0 0 0 0 0 0 0 2413090.212 1349368.137 0 2483020.882 3692675.235 3285426.051 0 0 0 0 0 0 1733942.333 0 0 0 0 0 1861576.483 2198390.961 2552835.357 0 873147.3293 0 - - - - - 431.0029 62.1 4 431.0579_81.6 0 0 0 0 5294227.856 3178035.616 328041.6074 3232417.978 1611438.307 2680125.511 3289654.355 4684953.949 3647192.033 2035789.863 827227.0877 2376394.545 2575168.081 3852294.809 3511003.003 1518257.258 3206502.38 0 2507914.4 1666512.639 3305709.405 1713315.173 826491.2197 3848926.212 2738867.275 2003458.2 1518117.673 2615854.353 1488845.525 1871173.812 2262707.234 1876840.162 5385178.73 2745578.989 1434725.44 1573029.986 2686547.808 2294294.305 2881279.748 2872638.492 2609726.181 3344348.983 0 0 0 0 0 0 0 652251.1677 1931979.365 3280377.367 1954675.801 1704207.706 582486.0223 5726824.205 1086998.705 3341235.877 1865159.371 3746527.034 1908097.618 837715.4791 1275761.639 2950590.234 3290960.283 3425326.224 842945.7042 1669952.605 1417406.126 607621.8296 2378836.001 3112133.008 3701416.675 1665989.483 1821774.146 1801994.788 1893049.779 1716214.233 4216095.58 3989633.024 1080985.494 5511712.962 1974076.708 879816.3592 1900763.366 2660902.083 1081020.421 1741342.746 1757780.154 1283859.867 0 452187.764 0 434317.3223 0 241228.0231 1617206.159 1295016.066 2539820.708 754418.2616 1573054.378 3094249.29 1526611.967 3557821.463 1260507.477 1028171.839 1238023.383 1547802.483 1788386.21 2217456.621 1214213.503 1338667.921 2222802.824 3065296.083 3297028.868 3039870.894 414295.9269 282111.2016 2604866.831 3063458.467 2150577.084 3190085.535 2910283.476 1023009.081 5346051.225 3596309.16 4364175.419 3141218.41 2782429.698 2374922.298 5320884.752 2197924.474 2071439.542 1722684.721 3741332.336 3889976.13 2405833.726 1295178.507 1732014.409 565039.5522 514256.7416 855918.9135 0 723698.8257 1350140.327 721981.2584 2856918.614 577879.568 1077010.484 860007.96 2137803.517 2600048.128 1192677.664 4134991.744 1589213.503 2569030.247 2916198.007 4329983.972 1689887.19 0 0 1321976.935 1195335.592 706129.8691 686254.9536 1595079.343 2059745.301 2527968.396 599950.8653 3555002.346 4108433.114 3194618.855 3551304.485 1081815.735 5091662.238 3734820.336 4024345.419 2078969.209 1918634.95 3762267.524 4529435.776 1263723.273 1313730.094 632757.9672 0 759443.3665 3027754.999 C03156;C05837;C06877;C12685;C14195;C14755;C15202;C18805 O-Feruloylgalactarate;O-Feruloylgalactaric acid;2-(E)-O-Feruloylgalactaric acid;Glucobrassicin;Indolylmethyl glucosinolate;Cefaclor;Cyclothiazide;4-Chloro-4-biphenylol;4-Chloro-4-hydroxybiphenyl;2-Chloro-4-biphenylol;2-Chloro-4-hydroxybiphenyl;2-Chloro-4-biphenylol;Pyrithiobac-sodium;Pyrithiobac sodium M+2Na-H;M+H-H2O;M+ACN+Na;M+ACN+H;2M+Na;2M+Na;2M+Na;M+2ACN+H Multiple NA;NA;InChIKey=QYIYFLOTGYLRGG-GPCCPHFNSA-N;InChIKey=BOCUKUHCLICSIY-UHFFFAOYSA-N;NA;NA;NA;NA 431.0579 81.6 4;4;4;4;4;4;4;4 431.0765_65.7 1618042.213 0 740479.1261 0 0 5741206.149 1080206.381 0 0 845669.4514 969304.0068 2294608.761 3811032.797 652828.0104 1731649.518 2116925.812 0 0 0 907615.4671 1356149.826 0 1993801.804 1808720.987 2682312.027 1739733.694 4217122.366 0 609935.2252 0 0 2331300.756 2508358.626 2028167.924 0 0 0 1387151.797 932193.9716 2745604.01 1060443.494 1105637.486 867724.9544 519478.0826 2414514.869 0 0 811044.3137 1139491.517 0 975538.7623 0 1755537.183 2484494.194 1270819.169 3089910.895 1473482.761 1247001.1 1115947.206 1341085.648 7965739.588 2089385.559 2819767.177 0 2371286.618 754995.7514 0 981162.4858 0 2075404.602 0 0 646249.6786 642233.9914 661735.4172 804138.1904 0 0 0 0 0 0 2783156.64 0 0 0 0 952006.9204 622198.2238 0 0 0 1202246.064 1048802.505 0 0 1064049.24 2201396.092 0 0 2823693.286 1724122.031 2360589.787 2546123.719 1384012.844 915683.9532 1281650.989 0 1492670.942 7891328.31 0 1186394.959 6117244.221 631747.1764 1479891.888 1077853.956 874246.8515 1351512.509 1586358.235 977510.1707 299646.7722 1402237.848 757805.5703 1559198.332 1493977.291 971913.6968 0 1197228.031 1207943.82 1361763.093 0 0 3195634.974 0 1224460.207 2368545.718 1160645.8 936317.3439 916579.8148 0 3257319.818 894932.16 0 1035906.454 231300.0193 528908.0316 2272780.046 1642548.135 1264441.292 1934611.755 2185462.961 1163765.553 5028402.076 1935773.945 1105456.383 0 959258.1569 1612460.012 1107910.819 1379251.114 0 964394.0475 1063205.025 3434768.854 468824.1176 868715.1556 0 792788.8719 1410923.324 1338239.435 837849.969 3414538.241 2195736.103 1893031.782 0 0 0 511167.9441 0 2361488.246 971181.4361 806023.4626 1160918.091 1551533.258 0 2110827.288 1844561.738 2619788.692 0 673142.6269 0 C05673 CMP-2-aminoethylphosphonate;CMPciliatine M+H Unique InChIKey=FBADRUOBFLBKJQ-CATXSGLVNA-N 431.0765 65.7 3 431.1238_74.8 2106075.787 0 0 0 0 0 0 0 0 0 0 880774.3975 545984.5246 0 0 1636413.217 603708.7139 0 0 0 0 0 0 0 0 417603.2445 1701212.176 0 0 0 0 0 182454.8299 0 0 0 587896.8004 0 0 262815.0678 0 154730.4564 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1303839.302 0 0 2579924.057 0 0 0 0 0 0 614696.9004 0 0 0 169696.991 1656340.266 0 0 0 0 774495.86 0 0 0 0 0 0 0 0 0 1206990.435 0 0 0 378500.543 0 0 0 0 0 0 0 0 3331617.741 0 0 0 0 0 0 0 0 0 313774.1997 0 0 0 0 0 0 0 241736.2678 0 0 0 131200.4092 2042312.566 0 0 0 0 645700.9525 0 885232.6813 0 435641.9688 0 1681114.989 0 0 0 488168.5153 464933.7718 0 0 0 0 0 0 1049984.525 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 609208.6853 0 0 0 0 637581.3854 0 0 366238.4914 0 894733.447 0 0 0 0 0 861807.7751 0 0 0 1110074.43 401244.0191 0 0 0 1885808.862 C10915;C11370 Bispyribac;N-Ethylmaleimide-S-glutathione M+H;M+H Multiple NA;NA 431.1238 74.8 3;3 431.1616_85.7 0 0 0 0 0 0 0 0 0 629320.1969 516914.9924 1909035.676 2051534.555 480146.1662 379190.0954 706034.4695 646537.7767 0 0 0 0 711456.6041 766109.2661 458814.3676 0 0 413370.4407 329839.5398 753392.5539 0 1336792.287 0 895042.9694 483981.9585 604838.9322 906119.0313 1217081.092 899047.9821 0 473794.1067 585937.2164 1624126.071 718698.8414 606068.5345 0 0 0 0 0 0 0 2040720.611 0 0 0 0 0 0 0 997634.9282 1212233.979 0 0 0 0 0 0 377253.8441 0 402286.9369 0 0 0 0 0 235057.4999 0 0 0 651286.6213 0 0 0 1693870.384 0 3279449.698 432236.4895 900849.0201 0 979735.8882 0 406129.7492 0 0 0 0 0 0 0 0 0 0 0 0 2182590.042 65751.41351 494742.1152 0 214064.3403 0 1398409.095 0 668123.6281 585100.898 419107.3812 0 432016.5864 331363.6198 622473.7414 1013263.683 0 0 423515.5146 312928.0818 2101869.435 593259.9199 383869.8765 402138.0997 3807580.285 3452051.169 1278218.468 890162.8057 1153975.54 0 2638504.103 802109.6799 342292.7869 569177.5543 315458.1207 0 0 0 0 261165.1124 0 0 0 0 0 0 103898.7712 0 0 0 316547.4327 1033933.008 0 1929955.92 255901.1524 611675.6869 705421.6061 1020879.891 0 0 0 1080123.203 171880.8386 0 0 656564.3715 1375745.026 844111.3684 0 1146198.446 2966625.432 4226010.451 936870.4373 301894.4349 2074893.019 1146816.907 1372557.268 913738.4721 547358.6551 216329.6847 2341701.985 0 0 0 160087.9348 0 0 C12201 (-)-6-Acetonyldihydrosanguinarine;6-Acetonyl-56-dihydrosanguinarine;(-)-8-Acetonyldihydrosanguinarine M+ACN+H Unique InChIKey=ONEHMWWDDDSJBB-UHFFFAOYNA-N 431.1616 85.7 4 431.2057_26.9 0 1287439.997 0 0 262445.025 332708.5461 522935.1161 2023030.141 1785720.344 3698945.112 3607751.696 2778350.138 2291555.989 3731808.739 4555381.833 2437901.143 2268300.851 2015810.876 1117871.951 1835810.213 1660713.925 2288828.696 1323925.646 1756499.105 0 0 2362675.883 3601495.893 1070054.884 0 4381176.37 3919488.252 890425.2133 1236921.433 2029824.105 0 2629604.728 2383558.598 2737565.99 4363525.166 1196016.789 0 1998019.829 1637007.01 0 0 0 0 5484830.072 3139247.073 0 0 134651.0971 0 0 1936473.446 1392644.318 0 2335517.787 2588616.51 2662035.731 1324074.796 0 497007.6391 3191166.696 1651958.388 2269190.501 1501936.762 0 1105490.691 0 0 0 0 815519.6962 1450526.151 0 1564625.844 0 0 0 0 0 0 0 0 0 1402936.847 0 5971848.025 0 0 0 0 0 0 1819530.758 1586224.698 0 0 425994.4102 0 0 0 1702494.84 1791442.488 1900543.605 0 0 0 0 0 0 1435994.453 0 0 0 2032588.761 2177009.68 0 0 0 0 0 0 0 5086170.825 1163312.831 3594312.87 0 0 751362.4727 0 0 2807090.687 0 2599665.945 0 0 2873011.91 0 0 0 0 0 0 0 0 604769.7839 482125.8026 2685448.198 0 1425851.091 2931341.146 1624899.944 2366180.869 0 0 0 0 3206340.805 3568385.932 0 0 0 3222044.221 0 0 0 2667328.771 0 0 0 0 0 0 0 0 376439.5661 0 0 0 0 5040835.565 3281624.425 434417.4441 0 0 0 1429861.08 5317105.266 C09123 Athamantin M+H Unique NA 431.2057 26.9 3 431.2375_17.5 1227756.163 20334031.3 80727415.35 76017158.54 1655359.725 832286.1888 952665.5579 890475.1804 792882.7928 1422742.945 3366355.541 1839385.631 792683.7816 1803124.495 843345.349 799846.1486 838001.7568 1352491.598 721413.7742 776097.0763 1270649.987 793192.7049 721970.1101 748636.3849 760713.5949 748266.8508 2222511.419 2102006.091 745492.0899 776002.251 4114007.917 4670314.927 1493591.732 1448107.711 635896.7653 1046530.251 1468242.838 692838.3761 1522185.851 713291.3514 0 0 1053166.194 642302.5643 0 684675.2557 100674134 96487940.68 34258819.89 20677214.93 85281637.53 74834671.61 1873264.292 889223.4932 1099691.505 1185419.419 760918.5658 930589.6225 863510.3362 2362090.616 913174.9356 1265283.59 859215.4416 0 749580.0104 740081.0903 797921.6409 761663.7771 0 769686.748 882384.6477 0 941048.3304 807115.2734 767221.8958 772397.9843 0 790290.798 0 805403.0376 796302.6407 800156.9383 0 779956.4603 0 795448.8789 0 787089.8225 0 2706032.575 804423.7276 0 778039.9141 901564.92 85148719.96 92766751.91 17922195.21 18845824.27 87619893.48 87982129.09 1666013.733 857173.6861 885260.079 812237.2426 785187.722 1953038.334 785721.9359 1495800.936 0 2639689.695 736217.8995 1730810.121 741994.9641 746763.684 754789.3239 0 0 742594.5205 725775.2285 0 702063.7481 725823.9962 724611.4963 684807.1401 0 1149159.209 692347.3338 658682.6129 0 644073.6469 640359.1708 1225028.424 1165187.061 699990.1629 697918.4902 956662.1052 1847644.875 0 0 664768.3805 811767.4148 690818.9593 82057116.21 85506526.29 18296261.26 20882878.83 75301162.17 81689127.08 961712.0345 542214.1039 80708.6575 922570.6842 57644.94114 141201.8714 360775.6928 309074.5738 142515.1145 15175.47189 0 34113.56472 0 0 0 0 0 0 0 9266.091857 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303611.5966 1808214.71 1943575.336 0 0 79083197.91 83732913.15 18765520.33 203721.5171 C02571 O-Acetylcarnitine;O-Acetyl-L-carnitine 2M+Na Unique InChIKey=RDHQFKQIGNGIED-UHFFFAOYSA-N 431.2375 17.5 1 431.2464_27 0 7350372.066 37676884.41 35458395.11 976940.5736 740694.5568 785032.8636 781951.3675 753971.2031 0 0 733624.0702 1448476.476 0 0 2055432.765 0 0 0 753425.6517 741547.7499 0 725195.858 983544.4214 0 0 0 0 0 0 0 0 0 0 0 0 0 915292.6812 0 0 0 0 0 0 0 0 43715356.14 44617053.55 12665050.05 7347615.57 41364538.51 41981395.81 699340.4498 450633.2052 396111.9299 452179.5603 391673.5047 0 1922842.211 0 0 0 0 2157672.597 0 0 0 1414334.093 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40910434.14 43897636.84 10960312.49 6367042.075 40238035.08 40227018.19 476017.3261 121780.6036 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 670467.8312 0 0 0 404793.2689 0 0 0 0 0 0 0 0 0 0 0 0 66178.40703 0 0 0 0 0 39837357.5 41608936.9 9616033.707 9107651.188 43167347.69 44977821.98 1175276.314 760551.2267 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1746927.138 0 0 0 0 0 0 2050038.818 2298687.564 1307825.615 0 0 0 1176753.942 0 0 0 0 0 0 0 0 41383021.77 43046250.95 11641379.51 824615.5161 C07469;C09038 Irbesartan;Aspidoalbine M_[+3];M_[+3] Multiple InChIKey=YOSHYTLCDANDAN-UHFFFAOYSA-N;NA 431.2464 27 2;2 431.3038_30.2 0 0 0 0 0 0 2147105.985 3530614.95 3130785.978 2949633.613 7977391.858 5640988.138 4284297.588 4479547.911 0 3245772.013 0 3233275.201 6043595.296 2147292.473 3735914.687 3986738.804 0 9994488.764 0 0 5495082.481 7471650.659 0 3512699.081 5390015.668 6691421.585 0 3906870.123 4568640.708 6390729.517 6155568.742 4636168.194 3734822.159 3965493.944 4893602.238 4234830.273 2803725.442 4012865.885 0 0 0 0 0 0 0 0 0 0 4459540.741 0 0 5923129.393 1037143.202 2711234.178 4778462.932 5243578.817 5783062.364 4450103.386 4130136.147 6395244.969 5687294.79 2387904.149 5930808.729 4092312.566 8189847.211 5896787.972 0 0 5827294.231 6949001.07 7384579.134 4558576.527 4375620.024 4129219.001 4259105.43 4594586.937 7048712.746 4177323.625 4439644.216 0 2985457.012 5365658.242 4447589.214 2950885.685 3851413.009 4585530.474 0 0 0 0 0 0 0 0 0 0 3782792.643 3878119.506 2210310.163 3009460.504 5451406.161 9146079.372 9220642.751 3326774.705 4274292.475 2546785.952 4454832.347 7338872.874 7291298.455 4666558.383 4920741.945 7404074.254 4268668.345 4639403.626 0 0 4873016.341 4428307.477 3864195.758 2205731.767 4241432.05 2121399.715 4140110.396 3482140.531 3343626.03 3851593.277 5795244.212 9085951.056 3274834.91 4521116.493 2147129.923 3994231.255 4281713.513 6984926.405 0 0 0 0 0 0 0 0 0 0 4943830.887 3718100.87 1609601.093 3115070.238 4185199.236 1971802.108 0 4052085.831 5992317.775 3674763.882 7062728.196 5374779.662 0 0 10000741.66 6244232.434 6409607.658 0 0 6697456.213 3127640.467 4177836.877 4535893.074 5714491.521 7287091.787 5233997.171 6336161.182 7773924.635 4825002.632 3966344.687 3352320.968 4623169.702 6447976.542 2781479.64 2294074.996 0 0 0 0 0 0 C10797 Cyclobuxine D;Cyclobuxine M+2Na-H Unique NA 431.3038 30.2 4 431.3146_26.8 22718014.57 18349165.31 9155540.776 8800582.582 4505800.265 4514067.31 0 1298290.68 4637408.019 0 0 2958947.657 0 0 0 0 3284807.191 0 0 2638660.422 0 3014265.556 2640760.929 0 4162353.025 4731003.155 1798337.212 0 2985402.252 0 0 0 4858540.397 8876784.646 3272708.723 2179986.599 0 0 0 0 0 2433276.996 2969994.376 3481142.667 4262494.005 3965720.927 8778163.882 8074838.418 19106706.25 21930308.25 9376420.086 10780672.29 5052937.802 4926738.914 0 2978809.506 7368961.461 3356222.153 2577173.138 1817708.801 0 2974820.565 2604301.571 0 0 0 0 5792781.103 0 2810993.005 2792694.107 0 5077633.391 5223158.298 2829985.675 3972459.861 0 2555202.446 0 0 3720716.535 3569187.567 0 0 3127211.462 0 2964193.862 4971025.306 0 0 0 0 5636246.347 5874628.786 7571734.497 10240070.93 25901626.36 18869390 7009679.561 7927852.395 4196049.554 4098430.155 3025427.033 14114444.85 7902696.917 1210250.549 2151418.544 958972.2044 0 14885048.98 0 5211737.137 0 0 1445112.793 0 0 0 2769223.435 4632054.243 4427113.833 3552278.537 1275334.958 7131622.245 9381182.892 0 1521270.605 5684553.782 18336622.35 3274762.632 927687.0431 7404664.389 2955227.694 0 1776284.394 0 0 9706070.721 4619827.964 0 4192068.26 4127245.283 7483843.952 6381779.084 22217310.08 19418733.72 8164795.638 7631849.788 3392652.551 3619250.969 1806492.271 0 6137635.421 0 1560029.408 0 1276603.083 2877196.294 11110543.12 988559.4476 0 0 0 0 0 0 0 2947636.683 3189105.616 0 5451739.697 4650532.208 4307373.726 0 6019390.024 0 0 2212400.46 11773373.77 0 0 0 1993918.374 3004463.855 2813836.944 3707494.219 3964524.105 7747492.45 7281037.348 17015596.03 22013944.21 C04715;C08891;C08902;C08909;C16498;C17337;C17891 Nuatigenin;(20S22S25S)-2225-Epoxyfurost-5-ene-3beta26-diol;Convallamarogenin;Hecogenin;Ruscogenin;222-Dideoxy-3-dehydroecdysone;7alpha-Hydroxy-3-oxo-4-cholestenoate;Cryptogenin;Kryptogenin M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;InChIKey=SATGKQGFUDXGAX-KFNQEEOWSA-N;NA 431.3146 26.8 3;3;3;3;3;3;3 431.3365_26.3 0 0 0 0 2322062.059 2368963.826 4890945.648 6043979.181 4666590.243 5735802.743 4563900.277 3910437.293 3981195.609 3812543.375 5891906.503 6233428.099 4462203.328 5617175.513 4473825.355 5609077.303 5085363.142 3954339.949 6428829.89 2915807.797 2592792.199 2012558.884 4894908.125 4079265.398 4898533.977 2867164.47 4747455.769 5905869.214 5380316.691 5217657.736 5001418.273 2224800.114 4554024.316 1904407.758 5967712.756 5383624.23 5241652.948 4667872.794 4569241.089 3354523.315 2318495.8 2424112.058 0 0 0 0 0 0 1786636.875 2052505.807 1809970.796 6427823.146 4490556.324 4926119.082 4334498.639 4772950.535 4493450.948 4269367.881 3794837.076 5246292.562 4648138.813 4553393.19 4085467.697 6637850.725 5612418.63 5281545.464 5021555.959 4679642.624 1766709.16 2163525.375 4792345.752 5489397.788 4854527.71 4613631.683 5847206.869 3960581.911 6411998.035 5914061.646 3931100.771 4785498.364 4705822.48 5541542.512 4919690.699 4386386.543 3901173.539 5598006.199 4859272.191 3565175.291 1961955.709 1753309.265 0 0 0 0 0 0 1717890.485 1922917.3 5260273.167 3846139.671 5556112.702 6491948.859 3950506.678 4505555.553 3625363.749 5458285.144 4313145.752 4532221.978 5372260.933 4141399.599 4862298.838 5489446.12 4984107.378 3217754.233 4288863.887 4598068.661 2255520.333 1815830.571 6283606.443 5035958.664 4431163.301 5036540.694 5238775.078 4309651.836 4172483.883 6505470.6 4783889.501 6033283.719 3570004.352 3647119.095 5541178.991 5256420.199 5017459.712 5153611.968 5797488.564 4426635.511 1608040.755 1521158.214 0 0 0 0 0 0 2598999.605 2543841.502 5531476.24 5194086.908 5049570.083 4533506.697 4719671.418 5983176.599 1999381.585 3804902.286 3887591.375 5146723.572 5325743.246 4303851.897 0 0 0 4516740.037 3741362.537 2664901.087 2459386.911 3952158.257 4427030.833 3729685.723 5429278.726 4584862.985 3485554.741 5673848.278 4303654.026 3564413.961 5113112.451 4669160.476 4930022.022 4486627.378 5391019.322 5418107.062 6217448.262 2230854.627 2328268.079 0 0 0 3963369.944 - - - - - 431.3365 26.3 4 431.8513_32.9 1755195.318 0 0 0 0 0 658604.6829 791152.6146 141882.5031 161255.7387 153760.7247 198757.7965 0 152202.5726 0 185279.6753 0 0 238556.3893 204785.8844 0 0 165259.0018 233943.7811 182309.6982 156843.1531 183855.9023 191761.0821 0 154669.7522 0 157200.0451 157106.4295 149935.5562 0 0 147415.5245 0 217399.8181 223227.0399 0 1347215.851 0 0 0 130468.8455 0 664922.4732 0 462077.6239 639853.6233 576265.3195 148108.0379 205839.8074 239923.4554 205045.3076 192652.5064 268749.7001 215234.4994 235271.2236 0 1391790.082 0 0 177645.5384 0 0 0 133504.2658 0 212221.478 0 186409.3873 218592.5779 0 0 0 0 163477.0518 0 0 139627.3323 0 0 0 0 176672.092 0 170100.3379 164445.4016 150708.8028 153829.7961 173028.6051 0 952307.2604 659537.7398 819659.1933 634137.7764 701923.3181 671958.646 0 67724.00732 0 0 0 0 33553.01403 0 0 0 0 46672.71522 0 0 0 0 0 0 0 0 66558.3422 76622.09921 0 78851.22955 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 649780.4326 783246.3659 0 793669.5947 569196.1287 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 526149.8644 539267.0415 517684.0699 1342592.739 - - - - - 431.8513 32.9 4 431.9172_65.4 51723133.29 48299628.19 43399410.3 43962454.02 65505849.71 62760257.87 59889310.31 55103774.7 55913596.84 58947762.91 53361626.84 62541803.1 54095207.65 56327761.8 55308046.62 59943446.98 55839606.11 59195579.16 59259443.24 61382907.86 57507588.66 56661957.37 58455120.39 64555745.25 62350632.15 64281649.97 57709827.63 57137584.93 58219102.54 62296577.93 56189888.3 62495454.7 56910723.34 61891409.66 60540731.58 61085897.43 58318862.23 60233611.85 58569271.9 61085737.86 62111732.13 62394255.6 59899019.03 63221852.79 63400919.9 59997325.61 43057505.57 43288661.72 40936524.2 48217822.67 48576441.75 49111328.41 59435294.61 59716148.27 66469184 63188672.88 59899960.87 62753942.66 61817703.21 60806374.55 67694523.44 64074783.59 72586838.22 50338091.75 62939262.41 59022927.12 56716888.33 61805669.12 56003170.68 57948849.04 60785472.27 57604420.08 51534664.53 51662156.73 57433879.27 60342107.73 58980975.43 55005811.94 56965371.24 59547603.03 58434104.58 60535479.02 59341774.39 56928788.2 58844471.1 52527265.37 57523447.14 55109575.02 59896350.73 60500358.01 57163012.02 55133455.71 56300982.52 55628939.79 42013341.63 42135402.26 41984604.53 42830081.69 44088995.06 41872457.71 53071185.37 52721188.38 63192007.81 60625061.91 56526691.02 61252855.74 62546054.28 62173751.81 62900980.95 54697202.49 60067096.37 60378770.24 67147571.33 60655213.49 56124608.15 56898729.78 58438026.02 62803873.29 57246334.34 63736500.58 53407196.27 53502378.7 61583686.98 61505650.19 59792088.66 58196637.73 65126050.71 60230519.12 60450546.25 57066067.77 59267777.22 57563303.35 54318751.65 56178262.94 59744683.22 59459965.55 55637728.08 56771371.09 61828742.42 58809866.62 59357989.96 56109186.14 41627063.88 39226605.39 40571448.52 43161127.36 50444452.8 46385989.17 52059052.54 52262469.49 59870406.26 58223169.26 55668609.83 55663554.87 57940745 59310657.45 63347288.03 61508889.67 60050895.42 58825404.62 59200097.36 62068787.6 59911283.94 61399740.26 61913951.6 60155479.77 58397234.41 52883864.42 51455429.48 58939993.26 59610318.94 65452715.58 57638734.66 59204958.16 61081621.28 61118045.43 62541643.79 59361343.08 45912071.17 58160178.01 62392335.88 56263250.02 64650381.36 59947257.32 56348500.84 57043142 57365508.86 46133894.34 44979421.15 45809490.53 54727783.71 - - - - - 431.9172 65.4 4 431.9576_190.8 0 0 0 0 1755360.196 1709304.835 0 0 0 444899.6967 0 0 0 0 0 0 0 0 0 0 405894.234 1095050.36 269375.1146 0 786959.8402 1539327.128 0 0 0 0 0 0 0 0 0 270040.0275 0 0 0 190673.7453 0 193522.465 455638.4952 223622.1248 1162914.118 1201732.031 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 485644.3145 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152751.1857 - - - - - 431.9576 190.8 4 431.984_64.6 15384180.56 19889945.67 17278070.97 17126890.15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17643261.96 17052167 22986719.42 20538746.29 19755468.26 17091278.76 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2756816.352 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16075644.07 16032699.92 21663794.27 21260700.17 16997832.81 16002291.34 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335499.8471 0 18091723.04 16892449.71 20592431.63 18625409.75 13128847.93 16492533.96 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16873004.73 12899728.16 20583336.47 20297979.51 C00119;C02884;C12675 5-Phospho-alpha-D-ribose 1-diphosphate;5-Phosphoribosyl diphosphate;5-Phosphoribosyl 1-pyrophosphate;PRPP;Ribose triphosphate;D-Ribose 5-triphosphate;Benzylhydrochlorothiazide M+ACN+H;M+ACN+H;M+2Na-H Multiple InChIKey=PQGCEDQWHSBAJP-TXICZTDVSA-N;NA;NA 431.984 64.6 4;4;4 432.1243_78.5 1404105.527 0 0 0 2160859.409 1873393.959 0 563644.4441 1705499.866 2742146.03 3691269.775 3161497.51 1908593.241 1885984.547 1283472.528 5758582.326 2375829.042 610862.2175 1371342.258 1546587.895 2184352.743 3919988.319 2077924.92 2079738.078 2046788.51 1924388.463 2380451.553 2304938.516 3605139.205 2602271.843 2334811.74 2056739.31 2706558.533 3007183.135 2821449.741 1879698.736 2939838.232 4186756.403 2101804.609 2483958.466 3578989.35 5098114.705 3248342.039 3613923.872 2055966.97 1781559.156 0 0 0 0 0 0 242915.2646 302089.0682 1524581.124 1202745.54 1772874.907 1389411.232 1295951.671 3597324.097 1425349.843 2081601.624 3794094.104 2693273.053 3097021.469 1646692.342 500689.0418 3635814.706 2777702.912 3931051.176 1995090.424 1445641.989 0 707521.6045 3332267.685 3053239.26 2012404.76 1992209.296 1293641.173 2816338.339 3052411.084 1842224.405 3825461.912 6415969.136 2121972.804 4946387.916 2843114.772 2041636.509 1885975.758 3514946.369 969707.5855 2408435.47 1607684.586 1619355.974 0 0 0 0 0 0 1583469.803 455653.9474 2556585.989 1192400.149 3899928.342 1417313.135 3016049.609 1928128.172 1627196.962 1705706.158 4212969.033 1543129.894 2357414.814 2031850.952 2145718.996 1820953.07 1585936.336 2358560.19 2799648.622 2317161.177 550763.7352 711576.591 2953799.747 2766539.01 4160252.586 2891545.762 2792598.523 1994048.538 5982642.721 4242380.464 2768923.983 2783787.961 3803590.145 1489001.013 5887135.732 1614998.265 2033828.419 2654594.403 2560641.916 1483820.027 1089357.233 1036839.828 0 0 0 0 301064.1159 0 300499.2563 0 1247963.038 688341.6845 943470.1206 1213627.477 2494466.602 1819621.266 2681040.366 2650449.506 1585620.523 3064768.99 2955481.929 4512795.639 2249873.416 2385748.233 2430566.715 2777926.46 1257509.047 304138.8564 825346.0739 2886834.097 2883931.085 3265214.833 1020074.041 2384750.59 4050441.866 5252927.067 2967213.673 2141509.559 5953403.937 2636194.172 3767934.839 3269993.439 2845422.462 2704824.61 4151933.215 1268942.736 1187541.047 0 0 0 1919759.429 C16430;C16441 trans-Zeatin riboside monophosphate;cis-Zeatin riboside monophosphate M+H;M+H Multiple NA;NA 432.1243 78.5 3;3 432.2356_28 0 36243007.58 30942649.09 30679848.8 40812935.13 39217316.91 77596337.72 86269638.72 0 130108989.2 115328325.6 88877384.75 156779822.1 87303355.18 68767153.54 86649384.79 89579527.05 78493566.01 155945063.5 83510446.04 84708266.4 0 78301364.65 73715598.16 35207700.58 0 0 286240270.5 83027211.7 14727140.16 108228163.1 0 150567389 114872770.2 0 0 87066531.47 180618489.6 154288947.6 75531700.08 48751497.15 69203409.38 36466299.16 54062169.84 38513490.1 39042848.21 30195695.47 28246256.64 26192875.18 110787383.2 81281073.51 77613965.64 81085756.67 55143915.31 52011072.61 53998037.66 41608491.1 30987841.3 30410740.04 96366819.3 120039609.1 33331332.57 33173848.53 140986194.6 73437504.43 54063951.12 50370480.78 181409339.2 47143635.19 42669941.43 48543091.08 3437128.994 78695179.55 53722821.01 4784302.14 4719943.897 3889794.166 69969352.64 4271467.182 3669933.743 96144674.93 103578653.8 71587178.91 66267446.52 36123270.88 48492714.79 36198815.37 54688104.18 41648068.37 86571569.4 41891879.85 4749852.69 77197862.14 72990377.17 88162180.91 82531735.07 120633831 135733606.4 122007400.1 116619472.6 43598318.51 23394613.82 44273842.16 4117648.014 3405497.271 97872457.98 45165781.56 66538038.66 44567109.07 141855384.5 71103411.53 75897758.1 34515408.22 68757709.08 75926799.44 104593948.8 4653301.933 34164515.18 4188773.176 90241469.62 42913982.01 61122109.09 57836477.15 4462360.373 47206421.76 3845844.629 69355031.02 106745757.5 96732316.59 93681601.91 39416600.47 134707290.8 4048043.915 33205176.64 39639579.38 39432832.75 4748564.237 45884343.59 4292801.272 4771180.782 59585550.4 59214358.51 114792136.1 114773919.7 136412264.4 111495180.3 101041329 106555450.6 78297347.91 77632508.93 0 0 0 37229937.4 0 0 35899139.48 29201893.3 67403924.41 106578086.1 54730439.41 150504.7682 94804209.3 146797186.8 0 557377.7517 2375839.521 0 66873888.41 88026247.3 196561460.4 38924357.52 93895400.93 24475680.99 132036828.8 36276647.36 99522666.36 43086295.73 57842636.35 43996453.76 199087.9484 0 65623427.26 57159594.88 129131022 72600665.73 47937312.08 104173242.6 109306197.2 106851902.5 77723551.7 C05956;C05962;C05964;C07506;C08771;C09491;C10690;C12202;C17051;C17653;C17655;C20197 Prostaglandin G2;PGG2;6-Keto-prostaglandin E1;6-Keto-PGE1;11-Dehydro-thromboxane B2;Propantheline;Neoquassin;Laserolide;Megaphone;Platenolide A;Platenolide I;Picrasin D;Cinncassiol D2;Cinncassiol D3;Prostratin M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+Na;M+ACN+H;M+ACN+Na;M+ACN+Na;M+ACN+H Multiple InChIKey=SGUKUZOVHSFKPH-YNNPMVKQSA-N;InChIKey=ROUDCKODIMKLNO-CTBSXBMHSA-N;InChIKey=KJYIVXDPWBUJBQ-SOGWKEBJSA-N;InChIKey=VVWYOYDLCMFIEM-UHFFFAOYSA-N;InChIKey=BDQNCUODBJZKIY-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA;NA 432.2356 28 4;4;4;4;4;4;4;4;4;4;4;4 432.2797_29.8 64461941.49 56984854.98 19384386.18 19161875.86 22761482.86 22530093.54 61508250.99 0 133550622.7 0 0 0 0 0 14552152.01 0 0 0 0 0 0 89397567.21 0 74494619.17 38577842.92 72058124.59 110185821.1 0 0 67070117.6 0 115213627.4 0 0 137383145.1 146598031.9 0 0 0 0 0 0 22366174.87 62162865.2 39888826.13 40209516.26 18089987.81 17846504.85 51795735.07 50202621.7 6251295.035 6686832.561 7449079.553 27635218.63 55484455.09 85848449.62 84952173.81 61830756.46 54363821.73 0 0 48055536.01 45647059.26 0 41270617.76 0 84290930.03 0 95609563.25 80156679.99 69791058.26 69180693.81 25820667.27 24125220.06 82389587.48 97215449.01 65491813.54 0 86092917.8 76444877.98 114171065.6 74368706.38 40064370.92 39167233.93 75124880.94 178070686.2 70136786.77 110948986.5 74483357.54 92202879.98 74764737.75 84580178.58 9950229.65 10015205.36 4987118.203 5024186.02 49505793.21 31334073.81 0 0 0 0 90477326.22 78028415.9 95261021.05 0 89304814.21 67844708.85 43574623.99 107343237 70444869.18 83645274.05 67253489.46 73782656.52 80569152.43 0 69140958.01 75149874.67 95359686.41 98619748.31 0 0 128995778.9 99549206.83 98095202.32 75679995.5 0 84072440.68 106539855.4 101664597 95944328.37 157841942.3 88732496.19 58677953 59772796.32 84358897.17 0 99554567.53 107135830 85939075.48 1522710.319 1598317.037 0 0 36850487.03 38665324.86 4901913.087 3187774.355 3156056.359 24882866 89624408.44 74304325.63 71357415.15 70358000.31 61393825.6 0 55710330.72 60483261.58 147480104.2 75025248.18 81993047.77 82377648.98 88951118.07 0 0 114762435.3 62361883.9 40201804.82 2782717.962 62813250.59 0 80142528.12 46277059.6 81730162.39 51032218.48 82081954.38 74535457.24 55365690.54 84442447.44 90320432.26 83452666.67 64000339.73 72543457.14 128205409 150191088.8 4896271.772 25694100.34 4004281.681 1175550.141 50005237.69 122308663.2 C17996 Istamycin C1 M+H Unique NA 432.2797 29.8 3 432.3107_29.2 17548526.19 55493084.09 28377379.85 29784905.99 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28391590.12 27656497.02 54072794.96 50083839.14 30543291.82 31122389.01 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26833197.22 27605574.66 49108172.82 42654954.51 28468197.33 27235210.34 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23878436.04 24763222.61 46673169.54 47461627.78 29709186.59 27983979.21 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27120761.82 25916072.15 53318239.07 27669613.2 C05464;C05466;C10706;C11171 Glycodeoxycholate;Glycodeoxycholic acid;3alpha12alpha-Dihydroxy-5beta-cholan-24-oylglycine;Glycochenodeoxycholate;Glycochenodeoxycholic acid;Chenodeoxyglycocholate;Lupulone;Sodium deoxycholate M+H-H2O;M+H-H2O;M+NH4;M+NH4 Multiple NA;InChIKey=GHCZAUBVMUEKKP-AHBZRTSYSA-N;InChIKey=WYJNATSMJAUNMZ-UHFFFAOYNA-N;NA 432.3107 29.2 4;4;4;4 432.403_26.3 4801251.891 9187619.335 0 0 1959646.557 1946485.991 3762345.868 5180437.573 4572644.321 5547750.316 3674635.794 3178865.485 2697600.694 3073113.007 5779120.323 4514045.113 5372796.554 5369870.337 4228125.964 5592191.455 3229435.534 3049554.699 6705060.884 4283010.857 1631190.417 1631962.916 4581962.668 2588360.855 4978757.904 0 4321375.728 4373222.098 4859063.391 4250210.244 3765539.593 12585997.08 4975477.609 2979206.559 7527324.694 5577103.344 4344522.634 3976781.33 4172071.208 3467477.658 1974946.023 2462732.603 0 0 0 0 0 0 0 1775156.81 1804451.322 5021513.328 4631097.327 3300966.383 3972885.78 3291448.648 4471403.469 3543483.499 2670046.121 3771607.742 4181785.708 7644010.867 6260280.083 4913357.579 5663725.719 5878910.078 3635904.473 4773653.04 1498054.59 895220.2385 7618380.668 5971901.287 6027908.702 6769013.86 4175056.939 573338.3019 5523545.737 6098830.347 3554027.657 4030155.117 5632761.234 5290410.834 6007689.809 6322279.406 5286130.371 5065150.354 6831427.9 5572148.247 1107303.113 896129.2814 0 0 0 7376315.728 0 0 2985044.263 2831846.426 4196595.693 3918159.006 4630280.539 4474264.538 3821275.517 3505351.887 3786494.107 4653896.938 2686875.007 3599926.651 4121497.045 3859839.389 4169203.546 4248056.065 4710861.081 3450687.372 4086046.996 4487774.445 3006276.128 3005424.029 3530151.781 4388761.574 4193395.015 3767803.81 4256600.231 3896132.007 3949045.539 4858165.918 4508325.54 4265724.016 3891775.126 4002954.558 4317051.829 3691966.128 4721445.391 4945677.401 3965917.057 4205487.067 2938138.094 2624355.542 0 0 5315851.843 0 0 0 2469767.781 2802606.225 4196274.88 4953800.424 4371524.906 6055241.341 5860528.078 5085284.924 944314.7006 1560285.207 3212630.561 5230129.605 3893458.473 3629901.653 4636864.687 3855756.593 3419124.313 4631244.5 5947434.804 2516863.604 2648632.681 4497195.905 3613843.798 12080186.36 4943837.328 4013847.376 4200517.814 4802108.059 3900770.358 3566770.791 1248441.364 4168487.56 3213816.575 4540357.431 5321226.995 6039184.73 5439076.277 2346537.672 2864113.422 0 0 1437138.272 4233853.969 - - - - - 432.403 26.3 4 432.6273_78.4 894923.6445 0 0 0 619165.1705 0 0 0 0 0 976312.7397 0 0 1060473.166 0 0 0 0 0 0 1029197.503 618549.1966 0 1059904.999 0 887973.2521 0 0 1300440.061 0 52060.58854 0 0 833215.1922 0 0 1339416.685 0 0 1042295.132 1893144.52 3188857.268 453860.1999 0 1288154.783 855010.7402 0 0 0 0 0 0 1531171.304 0 0 0 0 0 0 0 0 0 0 0 0 0 0 861252.7189 0 0 0 0 0 0 0 0 0 0 0 784163.5873 0 0 952746.4446 1421976.968 0 0 921752.2028 0 0 744590.9674 0 0 0 0 0 0 0 0 0 0 0 0 794994.8662 0 0 0 0 0 229801.0169 0 0 0 0 0 0 0 0 901131.8488 0 0 0 0 1049790.782 0 0 0 292924.8817 0 3254472.994 0 0 1041664.101 0 0 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2927626.978 0 0 0 0 2997813.182 0 0 3925253.368 0 6871388.171 0 0 0 0 0 0 0 0 3333157.123 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2154194.425 0 0 0 1465022.427 7339309.62 7059843.548 7164995.161 7963906.551 6820133.678 8391047.335 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1234463.368 0 7168259.772 6560383.938 8165162.235 9433045.056 6291077.287 6145665.493 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5424978.748 5164161.795 8564135.925 8937905.966 4130808.152 3802823.709 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4355713.157 5018268.59 8970036.806 5317391.37 - - - - - 432.8665 58.4 4 432.9027_74.1 0 0 0 0 1922900.815 1760864.891 0 0 2615210.427 2009324.552 1653210.489 832034.8469 691861.3234 1601352.414 924568.5716 0 566865.8316 0 0 816514.7408 0 2320830.134 563544.2515 1500592.757 2571168.494 0 582639.6922 0 1389195.538 0 1109370.699 0 0 1869990.973 1564395.724 0 952294.3128 874915.3652 795290.7031 2488324.187 2535607.091 1575520.915 1871494.582 2406245.12 0 1246283.129 0 0 0 0 0 0 313859.2501 0 1324352.646 711300.5321 826900.0821 1071501.73 1306954.382 1020613.027 1410096.209 1272964.202 926741.2709 857433.7452 2080598.108 896595.0964 1044834.13 878016.2297 1900779.364 2476797.27 1388410.571 2382323.571 0 715223.9465 1791354.878 0 0 1336314.55 1642791.834 3199692.24 0 1795083.445 1444685.636 2091107.114 1499630.347 0 2140351.257 2246384.911 1674637.713 2325250.98 1282597.008 1333974.177 1934233.774 0 0 0 0 0 0 0 395555.5655 0 2160520.484 1100236.104 1125176.169 1398564.866 0 2266044.902 1425462.099 3741387.654 0 953405.6861 2585297.107 0 1317089.758 1286614.323 1171681.946 1332060.736 0 1144597.671 0 811570.1125 1732949.972 1161216.972 601440.2245 0 1733035.632 1491301.55 1522403.712 0 1910595.754 0 1711991.831 1488923.13 2047626.778 0 1339793.085 1681866.627 2468264.253 1814329.662 1345409.416 0 0 0 0 0 0 0 0 0 1943676.261 720461.1628 0 1196874.904 1517893.492 1606050.517 2257365.556 0 0 939824.0384 2084912.659 2411136.207 3143199.238 1578461.826 0 1402110.466 1231317.868 1015996.644 0 1327514.443 655670.8668 0 561557.1462 1489873.912 0 2933374.274 1570309.77 0 3802481.667 1379966.896 663058.6856 1456960.56 1897774.28 1579260.535 1461673.263 1583597.275 1334201.853 0 0 0 188984.2498 - - - - - 432.9027 74.1 4 432.9127_62 0 0 0 0 0 0 1009904.919 0 0 0 0 0 0 0 1065513.184 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2695490.511 0 0 0 0 0 4376737.474 608684.3974 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1576407.548 0 0 2055188.237 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2872888.666 0 0 0 0 0 2542584.433 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1236498.653 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2990875.428 0 0 0 0 0 0 1537740.963 616312.5204 0 0 0 0 0 1690983.915 0 0 2847739.121 0 0 0 0 0 1225244.51 0 0 0 0 0 0 0 0 0 0 - - - - - 432.9127 62 4 432.9179_65.5 19696032.05 17799871.71 16706077.25 16565021.49 18966294.75 19991605.7 21371277.05 19071023.61 20400776.51 21094336.76 18287808.7 22118313.05 18612217.34 20338952.72 20227207.83 19811301.3 19403286.07 20646025.98 21298411.73 21106941.18 20207727.39 22058384.29 20529149.99 22147140.06 22196694.75 22127846.42 21725047.57 20099432.19 20778641.5 28549608.74 20069338.01 21268113.49 19932726.76 21204812.62 21299870.47 19729299.59 20579569.03 21086080.12 21076391.58 20690982.05 21904519.51 22076048.35 20959733.2 22044615.27 19711022.28 21688609.07 15717804.77 16403087.39 17056129.17 16883367.65 16593578.23 16814183.22 21166745.5 22257969.11 23866940.21 21779023.94 21923998.62 23126229.86 22519843.54 22266668.07 24247239.37 22933944.33 26449834.15 17945684.14 22520512.03 20113720.44 19719688.77 21863008 19455031.14 19908151.37 22197446.3 20455527.9 18305284.03 18461068.61 20156215.55 21443334.96 21217732.38 19258316.85 20298219 21697574.81 20206625.37 21669249.87 21538167.63 20596084.44 20259007.1 17321229.7 20246820.14 19014684.17 21151491.08 20771088.5 19458004.76 19975803.28 20074922.58 19779928.02 14968637.99 14408923.47 14342892.45 14209836.39 15633268.63 14335482.4 19311658.62 19808871.35 22248082 21787071.98 19938577.12 21633117.41 21231146.75 22127263.38 21447108.88 19493426.92 20630315.44 22116394.37 23431614.35 21514353.83 19009089.59 20415742.61 21337841.65 23672549.66 19936815.66 23358952.77 19049734.63 19392929.99 22086718.14 22386675.34 20441609 20796999.45 23046185.05 21208399.51 21830595.41 19604255.6 21594920.79 20792755.06 19418000.06 19073047.81 21195296.24 22251055.19 19636025.97 19775317.49 21654755.62 20629057.55 20788165.53 21060294.86 13757941.82 13817136.28 13757972.59 15159405.18 16557281.76 16098674 18220009.41 18120820.55 21283508.03 20699466.81 19971655.16 19825448.75 21101436.74 20448683.77 21923570.82 21217968.09 21031773.56 20386271.49 22223157.27 21733977.84 21544383.76 22068827.64 22800428.83 21367429.82 20091647.87 19391065.36 18315413.51 21475580.4 21039484.36 22804949.42 20692593.02 21348135.17 22580941.52 22263636.57 22086090.65 21307500.98 16428531.16 19964122.06 21864122.11 19688462.34 23237052.1 21498532.15 20006484.72 20433855.99 20217678.46 16721912.7 14837521.88 15539941.03 20806048.22 - - - - - 432.9179 65.5 4 433.0248_76.8 0 3772459.631 2619395.508 2500349.293 2261863.868 2405786.904 414954.1023 739915.3146 1995851.102 1168119.165 1628245.644 1104407.827 753643.5952 1085772.4 780434.3808 2132608.568 1033393.629 484016.1372 1045477.806 0 1308457.619 1794574.514 905754.5713 547763.8757 2888412.017 2897703.665 521259.3535 1278477.042 1260530.31 0 811852.1162 895795.5741 1004940.764 1210169.313 1309066.321 3975554.238 557882.8569 1330654.934 508122.9234 850454.9709 932142.7008 1286626.558 1944791.299 1348531.337 3234263.934 3066654.968 2273495.056 2081599.547 3391895.029 5514198.15 3245939.801 2945712.843 491067.2998 426058.1538 943569.543 787813.4034 1207415.987 1126345.118 965012.6305 484199.3598 1115233.374 1265516.475 1938170.666 1313812.4 1310529.787 829491.5171 732885.7055 1610006.128 1570036.332 960420.0432 1134877.865 1173419.952 433272.0851 567153.7533 1248749.738 1838675.931 1324315.46 838857.7148 855860.386 1465924.811 1284550.42 1232632.172 1111103.349 2035836.556 1169730.153 2325025.762 1416290.99 1337481.745 881535.4108 1351417.263 856394.148 1262146.375 2289613.186 2052094.194 2681751.456 2742466.772 5089346.828 4179801.184 2434127.26 3839041.772 240268.2941 245802.2937 1502211.138 839858.4968 844455.4934 793233.747 1225483.217 1110027.863 827971.3186 0 1895421.298 830683.5978 2325253.281 1124407.04 886610.3847 1206605.772 903755.8638 1466539.823 1423387.853 1356821.983 180647.0514 230640.7276 1316523.401 1056905.565 1785379.325 1441195.568 1056368.604 1255939.075 2290857.073 1844043.074 1814093.904 1281762.078 1320482.844 565802.8039 1916995.187 1121887.564 875486.5007 1138450.909 2171672.335 1008349.527 2039588.903 1844433.336 2619998.02 3498287.948 3250122.32 2558483.145 2063388.652 859658.9343 327983.9836 344904.2836 1477903.739 444489.0273 846306.1811 631504.8735 1013062.691 1547632.479 1046179.864 1531820.792 986021.9608 441422.6189 2045159.887 2592533.401 4130779.545 1557212.177 1385541.005 732304.5666 1441084.59 346812.6816 390465.6377 2523389.511 1955930.494 1206195.139 0 1645006.03 1485639.519 2289976.326 2172858.905 698352.3512 2991182.523 1618610.86 872296.7453 1287519.82 1443278.437 1563075.382 1517488.387 1674983.83 1744000.267 2485764.543 2269511.104 3506041.437 2258433.458 C08117;C08397;C18728 Ceftibuten;5-(3-Buten-1-ynyl)-22-bithiophene;5-(3-Buten-1-ynyl)-22-bithienyl;Fentin acetate M+Na;2M+H;M+Na Multiple InChIKey=UNJFKXSSGBWRBZ-BJCIPQKHSA-N;NA;InChIKey=WDQNIWFZKXZFAY-UHFFFAOYSA-M 433.0248 76.8 4;4;4 433.0917_84.5 0 0 0 0 0 0 0 0 6736363.739 426904.7559 0 5734349.7 0 0 0 0 0 0 0 668591.8735 0 979687.737 0 1809111.835 31480.42805 0 1107675.7 0 0 2928117.967 0 0 651317.5213 1242968.259 0 21628023.4 0 0 0 1256948.049 0 0 0 0 50177.72191 33550.28797 0 0 0 0 118060.0333 0 0 0 1916866.4 0 0 0 0 1610084.998 0 0 0 0 0 0 521527.5884 0 4652877.03 2304204.082 8489750.105 1573903.984 0 0 0 1179470.674 0 0 0 0 0 0 247944.585 2660224.014 0 0 0 0 0 370203.4267 0 0 813611.6199 739180.5441 0 0 0 0 479991.3467 508799.6644 0 0 616510.3376 1080305.92 0 300130.6394 486232.7329 0 511297.5385 23159040.56 359415.2017 522974.892 646355.4437 394418.0005 0 0 573582.4472 0 0 0 0 0 0 0 0 2067133.738 0 844667.1987 2316349.97 1093180.429 623077.3339 0 2608838.494 0 618835.7962 0 434791.788 644564.875 532695.4293 429541.0024 658896.4529 647778.3742 455239.8153 435427.2297 0 0 0 3831981.014 0 0 0 0 799502.7665 0 0 0 2748867.193 6268899.897 1128321.289 0 309205.3876 0 0 0 0 0 0 0 0 0 0 0 9959220.707 0 1945929.745 0 0 0 0 0 3743125.78 0 0 9452947.071 3531840.491 0 0 0 0 0 0 C01557;C01864;C10593;C10949;C12422;C12423;C17843;C18081;C18082;C19371;C20304 Bergapten;5-Methoxypsoralen;O-Methylbergaptol;5-Methoxyfuranocoumarin;Xanthotoxin;Methoxsalen;O-Methylxanthotoxol;8-Methoxypsoralen;8-Methoxyfuranocoumarin;Exserohilone;Nicosulfuron;Methyl aklanonate;Aklanonic acid methyl ester;AAME;Methyl 45-dihydroxy-910-dioxo-3-(3-oxopentanoyl)-910-dihydroanthracen-2-ylacetate;Aklaviketone;Methyl (1R2R)-2-ethyl-257-trihydroxy-4611-trioxo-1234611-hexahydrotetracene-1-carboxylate;Norvisnagin;Sphondin;Isobergapten;CI Acid Orange 20;CI Acid Orange 20;S-(2-Chloroethyl)glutathione 2M+H;2M+H;M+H-H2O;M+Na;M+Na;M+Na;2M+H;2M+H;2M+H;M+2ACN+H;M+ACN+Na Multiple InChIKey=BGEBZHIAGXMEMV-UHFFFAOYSA-N;InChIKey=QXKHYNVANLEOEG-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA 433.0917 84.5 4;4;4;4;4;4;4;4;4;4;4 433.2396_26.7 17892472.95 9929426.501 1958364.439 2856366.484 13006349.74 11942503.71 26009330.43 29228306.34 33895315.93 46981408.94 40522940.87 28968305.65 56160567.94 29303726.53 22913772.15 29512817.25 31600690.76 27822005.32 54869691.07 28860206.8 29510064.61 19427349.1 26785604.81 0 10180260.03 10776957.98 25596252.38 0 28573381.42 0 37235705.87 44072490.1 54282856.44 39932258.32 37102136.51 5912513.951 30826391.69 64469016.65 57735787.21 26993520.3 15856703.69 21187652.84 10929267.85 16988575.43 11589357.96 11939499.24 263412.1763 0 4588662.008 21462936.52 0 0 12591631.31 13375866.82 41659632.28 44397794.88 26898654.46 16239080.54 11150992.79 16036527.12 25395801.53 16321851.23 15892533.99 37698029.31 22084093.05 43827040.08 40496484.99 87523975.55 36191455.2 25297774.98 36682924.99 20356361.12 9697724.021 9252809.582 25554152.46 38238311.14 21298236.56 56723037.62 28797026.97 21235680.82 35809149.42 38777070.37 22213356.48 21833331.25 20618978.07 31527371.59 21577421.07 43847520.35 23299710.97 33013141.24 22589493.59 29655975.95 9646502.483 10007962.81 0 0 25849379.84 28215352.83 4354927.078 2293416.372 1847433.291 1472451.969 26884248.3 21169731.04 35428431.3 42659237.01 31536758.88 19131502.86 3141261.117 35632673.57 14678826.45 25197901.18 16480707.87 19132847.97 27415760.49 45532955.71 15997627.06 19778927.07 31869291.31 33164096.01 2784441.252 0 46660900.82 30881927.09 32738607.5 16408505.74 61177030.85 33220701.13 41754269.22 36474115.23 30036636.48 60938490.34 28467630.61 16078953.83 25225470.57 22695897.11 53928382.43 33890014.09 37925066.48 31943250.08 0 0 0 4859964.274 32188916.95 22015665.93 14850790.56 17840727.68 19270525.13 19266514.8 23515654.86 20465710.56 20888654.82 24358890.55 20007548.79 21943371.92 13618442.24 13454810.13 32449323.42 23336976.46 28105203.26 23280046.99 20310962.03 26683621.59 170216906.5 27301895.97 20427036.16 18953558.75 18314517.15 21597298.37 32476666.14 25293036.75 21795528.41 19101311.7 25675403.17 19048251.91 21349439.78 18858470.97 24185931.09 24136806.19 22437548.59 20427733.8 22073943.09 29110346.89 31838848.48 19014711.2 18782029.74 16826532.28 14754706.92 21667599.63 28289503.26 C07777;C09249 Buclizine;Usambarensine M+H;M+H Multiple InChIKey=MOYGZHXDRJNJEP-UHFFFAOYSA-N;NA 433.2396 26.7 3;3 433.2833_33.2 0 13300196.38 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41621843.46 0 0 0 0 0 0 0 0 0 299102.8847 121884.4006 0 16838710.62 14444988.75 1305544.503 3851066.691 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2722576.531 0 0 0 0 0 0 0 0 0 0 0 0 0 17705266.19 0 3331123.881 0 0 50360790.86 0 0 0 0 0 0 422313.8038 0 0 0 13154731.49 20052393.18 2975009.909 0 4257577.415 4113760.15 1833396.92 0 0 0 0 2679762.726 0 0 0 0 0 0 0 0 0 0 0 0 4057858.822 3812546.114 0 0 0 0 0 0 0 4973788.795 0 0 0 15379466.2 0 0 0 0 0 0 3447869.417 3543681.538 0 0 21114789.75 4055931.426 0 755242.0343 308158.8107 407308.5994 0 0 0 644413.3629 0 0 2920249.454 0 5574899.371 7869500.842 0 0 39673381.99 38025432.58 46494505.26 0 0 0 272759.2314 0 0 0 0 8261827.299 0 0 0 0 0 0 0 0 0 0 0 0 717305.9429 0 482493.1003 4971935.355 0 C06954;C14889;C15071;C15113;C15163;C15166;C19134 Diethylpropion;Amfepramone;5alpha-Androstane-2beta-fluoro-17beta-ol-3-one acetate;(2beta5alpha17beta)-17-(Acetyloxy)-2-fluoro-androstan-3-one;6beta-Fluoro-5alpha-hydroxypregnane-320-dione;9-Fluoro-11beta17beta-dihydroxy-217-dimethylandrost-4-en-3-one;17-(Benzylamino)methylestra-135(10)-triene-317beta-diol;5alpha-Androstane-2alpha-fluoro-17beta-ol-3-one acetate;(2alpha5alpha17beta)-17-(Acetyloxy)-2-fluoro-androstan-3-one;Heptopargil 2M+Na;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+ACN+H;M+2ACN+H;2M+Na Multiple InChIKey=XXEPPPIWZFICOJ-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA 433.2833 33.2 4;4;4;4;4;4;4 433.3158_27.2 5005077.555 18871069.86 9674006.007 8938283.347 0 0 2136070.926 2275204 2612267.585 1053077.947 1790795.363 1526367.473 5377892.994 869235.1836 2093988.71 2658458.836 3106408.055 2547200.128 1438085.302 1975936.923 1655475.708 2562853.277 0 0 0 0 1625882.765 0 556804.4863 0 1310095.128 1335060.91 0 1920058.515 3587911.589 0 3177008.668 1850233.93 1764265.92 1609603.862 1888933.822 1149274.449 1598418.897 888986.6337 0 0 6914416.795 6394213.369 17353317.83 16309608.48 10233248.76 8645646.758 0 0 5339938.061 1875324.307 0 2768509.441 3029065.789 2183844.217 3574474.271 3583558.73 3652046.294 0 2361189.223 2845619.855 3042740.178 0 2584314.381 1213822.557 8171311.728 2624591.719 0 0 2526443.598 4035764.239 4178640.264 1956622.831 3322943.032 1490897.023 4559898.055 0 4259075.14 2050423.037 0 0 0 2815816.419 3354174.157 1036235.756 3220681.538 3618821.018 0 0 7548813.495 6079281.325 18640077.36 16739020.78 8150737.712 8717601.784 0 0 3926123.763 3674700.457 2885789.647 1504487.659 5684331.752 0 9251212.703 2695238.626 3716944.067 1527897.903 0 4219516.615 2219245.763 3798730.039 1909154.963 0 3398167.137 4320600.151 0 0 4923431.186 4265483.505 0 2152809.113 3707800.591 3037480.898 0 2135672.662 2643691.099 3620335.775 7380662.553 7382453.393 2160149.187 2927516.246 3416409.552 2417311.574 4680926.394 5429753.85 0 0 6495422.084 6022259.507 15554960.12 9421339.086 5862640.842 5259394.563 637922.9119 0 1881973.395 2849864.161 2528454.454 2393360.627 3279754.792 2357461.922 6493104.91 6639622.631 3859405.253 2619248.435 2387359.501 1897454.476 0 0 19503172.34 1712994.745 4115492.963 0 0 1537851.446 804868.5066 4625230.259 1509848.122 0 1885703.779 2367805.315 798998.3434 4202427.767 884559.1259 3009244.676 1437667.954 2290537.865 1864430.919 1802872.952 0 0 0 5653171.355 5210093.055 11114764.08 5215475.786 - - - - - 433.3158 27.2 4 433.3305_21.9 2543790.92 11923196.92 6145069.807 7062535.975 1199165.19 906893.9003 1322806.09 1396202.592 2440016.546 2254637.111 2125979.535 2924376.877 3332886.574 2809123.695 2795650.683 2605381.254 916310.8996 2114238.231 2134907.474 2497334.251 1510252.206 1232185.794 964344.5796 21741659.9 947930.7088 957788.6542 1874450.278 57199397 1948769.58 10539004.4 4306248.944 1505180.515 891737.7002 2237449.757 1917473.577 20267465.67 3150465.253 1355302.31 1707611.69 1900703.62 2540655.168 1869094.774 1991089.435 1865959.834 919486.4418 870779.771 5142106.6 4808152.918 9346008.681 27428939.21 10278800.82 11564025.75 0 0 6513055.079 3588959.676 0 3758946.906 7720435.376 3866376.898 3222919.699 4743783.529 4276682.55 2126843.04 0 3952415.952 9179034.081 16037375.6 4595652.257 0 12719917.9 0 0 0 0 4770211.997 4140178.31 0 5165785.529 845683.3169 13404942.05 2582868.841 4890188.78 2334598.609 5413180.182 67374533 0 2780942.769 2635277.895 3979295.73 3200249.479 6548436.236 0 0 9872542.479 6942799.801 31063565.96 31634228.39 0 15419190.08 0 0 1552141.167 7125184.374 0 0 11279015.88 18693489.14 20592205.25 2229957.301 5756974.197 743906.7515 7197296.818 7534563.377 3122898.594 4492380.548 751544.4988 10790231.33 4256549.906 7604375.999 0 0 0 6324623.115 12177715.28 6332568.922 0 3721994.351 4811408.46 2429668.28 4913507.117 0 10916707.99 11096895.56 2461679.305 0 5912036.046 2163882.702 7945955.389 0 0 0 14474899.67 9532659.313 34466481.76 5707021.359 5643987.47 5966051.885 0 0 3684632.259 0 0 1741617.894 3326528.056 1112999.844 6808274.499 6056409.747 5005922.214 8306385.899 2379474.348 1254889.863 56897032.05 0 0 1880320.976 2836772.301 0 0 2425009.603 1467563.521 5249064.491 2190912.35 14642458.99 2157976.244 12377252.51 1126080.284 8866933.419 1362794.786 4585304.886 2549640.805 4654350.437 1419983.027 1128971.348 0 0 0 5620046.467 3556838.333 12954937.61 5932007.747 C08899;C16494;C17003;C17335;C18231 Gitogenin;3beta5beta-Ketotriol;222-Dideoxyecdysone;Neogitogenin;3beta7alpha-Dihydroxy-5-cholestenoate;3beta7alpha-Dihydroxy-5-cholesten-26-oic acid;Calcitetrol;1alpha24R25-Trihydroxyvitamin D3;(1S3R5Z7E24R25)-910-Secocholesta-5710(19)-triene-132425-tetrol M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;InChIKey=GYJSAWZGYQXRBS-BJGNZVHYSA-N;NA 433.3305 21.9 3;3;3;3;3 433.331_239.3 1146494.866 0 402656.7042 896145.7951 903499.4896 680902.8648 499852.6527 0 496775.2625 0 0 0 936563.148 0 605220.9337 869518.3595 0 812176.4995 653475.3938 359820.0098 641896.6468 276434.3528 989274.6228 0 1003610.467 685856.4532 820912.6025 0 589846.0048 0 607535.2404 0 577337.6374 290907.5019 705560.9631 0 668179.9989 443596.0669 0 248802.0009 0 0 0 0 388235.1867 386789.2511 195448.802 0 385655.8888 1117464.923 1634925.363 791212.6329 676910.4781 366212.1157 473132.6034 646836.3726 0 759241.3057 0 603871.6376 0 842303.6165 0 552777.6313 114854.7467 626676.2501 486978.0572 678507.4492 342975.2631 308052.1422 465015.087 583706.8132 918865.1972 857730.2563 699883.0161 933368.9187 724250.0071 474287.2589 764518.531 310455.4913 0 553721.3724 612136.4247 413283.2998 184762.2812 0 0 659416.676 628403.1955 579763.9235 705719.0973 418501.0795 764668.9922 732196.5754 861183.3074 748153.1879 0 988808.6235 1215065.694 0 879993.0325 706522.5416 794104.4707 659231.8317 612110.5383 742435.043 571533.5035 628428.7312 575701.7462 126712.4639 422804.193 368198.2799 158199.6082 411048.6842 121512.176 596087.7279 494525.5529 655656.1479 627255.5721 912070.5434 1131297.429 1125900.817 790315.1229 0 359193.2971 1047065.362 808682.657 470977.8616 473056.3025 718690.8286 479736.493 568930.4695 254909.2973 520697.8041 545848.3744 618247.4002 745619.4744 802126.0408 543150.8659 623543.5579 697510.7821 496635.0868 493161.4515 378187.8714 0 804231.4801 590361.4326 933145.8782 888302.1173 639626.9083 647676.0508 624925.5135 808615.2123 841307.72 638940.8616 457946.5431 0 0 0 567256.6542 779393.8728 289298.704 0 0 0 225668.5592 731427.2808 886816.6667 553301.9207 0 0 0 425748.0048 0 0 0 307390.1851 0 0 381521.0168 559834.5182 388785.3188 0 246953.1293 603202.0782 608271.8572 613807.8567 235803.394 287092.7666 0 910532.314 C08899;C16494;C17003;C17335;C18231 Gitogenin;3beta5beta-Ketotriol;222-Dideoxyecdysone;Neogitogenin;3beta7alpha-Dihydroxy-5-cholestenoate;3beta7alpha-Dihydroxy-5-cholesten-26-oic acid;Calcitetrol;1alpha24R25-Trihydroxyvitamin D3;(1S3R5Z7E24R25)-910-Secocholesta-5710(19)-triene-132425-tetrol M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;InChIKey=GYJSAWZGYQXRBS-BJGNZVHYSA-N;NA 433.331 239.3 3;3;3;3;3 433.352_26.9 5835316.529 0 0 0 1986180.956 1877166.893 4927003.081 6512087.802 4264871.902 4387705.119 3412938.752 4731038.377 5029194.93 4398431.914 5636651.365 5461967.801 5236080.105 5097474.686 5072576.635 5326914.861 4372155.775 4320839.835 5895696.161 0 1572323.054 1710172.344 4670489.706 0 4215477.552 0 4710542.928 6570777.42 5817084.54 4509321.328 3001395.097 0 4793377.879 2797377.526 5970248.944 5683388.841 5030864.856 3441876.691 4324419.223 3021143.134 1799850.356 1814953.981 0 0 0 3304399.763 0 0 2915561.294 3015927.622 3493437.123 4748817.415 4927740.147 4217642.792 3837444.998 4268488.209 4648381.138 3580693.766 3670696.584 4981276.829 4213235.734 4883014.955 4267881.582 5091234.357 3938529.203 4929608.491 4285829.241 4152641.314 3146643.92 2791514.55 4447209.925 4712985.599 4129654.663 4857172.789 4380461.858 4170846.57 5188681.665 5300119.114 3836517.272 3827555.14 4568243.111 0 4340165.449 4559881.399 4093515.117 4485327.634 4659056.913 4962123.555 2792211.18 2720944.565 0 0 0 3999283.245 0 0 2113755.394 2479873.87 5181122.103 4581503.481 6078715.602 5888027.812 4067994.581 4248248.776 3178083.416 5332913.998 3080823.142 4387043.951 3880960.016 3627005.721 3639960.589 3949431.39 4908551.614 3563339.472 3589117.787 4243915.754 2388551.456 2046139.829 5773969.743 5027941.67 4458757.855 4403572.643 4566239.336 4471342.316 4513156.88 5542018.893 5042175.558 5572796.727 3353674.86 4280841.88 5417337.527 3533855.13 4883846.972 4906603.749 4997822.902 4584826.977 2001638.932 1400028.637 0 0 4505378.522 3192809.78 0 0 2121703.059 2141982.946 4912705.485 5549331.61 4803905.262 5368673.732 5511417.149 5591576.978 0 0 0 6364586.863 4363275.264 3940366.581 0 0 0 5409014.373 4145853.371 2069693.62 1804759.573 4209885.667 4087542.355 2431418.474 4285767.343 0 4033878.265 4850455.414 3937504.165 0 5891943.507 5016597.549 4497768.247 4017075.075 5328736.862 6568986.361 6137606.082 1263091.305 1865683.945 0 0 0 4265011.655 - - - - - 433.352 26.9 4 433.8047_27.9 0 0 0 0 0 0 2048038.133 2099885.949 3575775.441 3360705.485 3826614.099 4034338.625 4363466.108 2384787.727 3788272.361 3093228.578 2725944.695 3086141.582 2673366.032 2445057.903 3981013.178 3240205.319 1682370.569 5454345.569 0 0 4000841.337 3759548.852 2551436.735 23854345.93 4342230.989 4182581.908 2493226.652 3635101.254 3819054.345 18345069.68 3919383.619 3450026.197 2794352.582 3565149.567 3343107.168 3126024.464 2152509.301 3277293.219 0 0 0 0 0 0 0 0 0 0 6989236.378 3253055.317 0 6838449.952 0 2477385.569 6120977.557 2307091.528 5729532.363 2616587.48 3071770.218 0 2287451.445 5876519.607 5733705.483 3765903.266 10788620.57 7669365.666 0 0 5037835.212 6573666.869 8179818.593 5446021.333 4464612.894 0 0 7976789.818 8547745.799 4106460.312 7186295.766 2307517.318 4908963.534 3545300.908 3473528.992 1328509.577 4660993.289 2971859.828 0 0 0 0 0 0 0 0 0 0 3588315.417 3889977.459 2282451.452 2513204.248 5419859.775 8580105.676 10373581.1 2567269.235 5973383.187 2527271.393 6448412.955 8471035.836 11804145.78 4526182.302 8588409.668 7644105.138 8119915.314 4599956.83 0 0 2172244.754 2471846.656 4664687.112 254155.9124 4808402.213 3429304.071 5047597.799 2450915.871 2056245.513 4061664.483 6492129.232 8701641.687 3389919.324 1648590.164 2229701.114 2655526.137 0 4901314.507 0 0 0 0 0 195735.654 0 0 0 0 4536881.994 3290841.865 2708769.048 2465557.069 5821111.461 1969052.643 13742686.38 21396605.09 5429830.285 5120350.799 4174235.531 2891487.847 0 1786955.015 4125421.097 2318174.791 3321105.839 0 0 4471662.53 2602947.058 3848735.13 3480199.947 4011178.88 4144165.577 4303002.863 3358931.81 7416279.766 2750467 3777388.908 3466737.735 3119539.942 3343472.766 2542528.738 1879095.26 0 0 0 0 0 0 - - - - - 433.8047 27.9 4 433.866_61.3 1049016.109 576471.092 413185.363 480023.855 590129.5433 1200422.514 566471.0075 4866224.67 0 0 1315495.887 0 0 0 0 0 593228.1786 3522371.751 5167857.772 0 0 713550.4428 600088.5104 0 1493317.474 1267787.665 0 0 0 0 0 0 0 458030.2123 0 0 0 0 2523039.063 0 0 2963362.42 2430442.551 0 1417951.97 1441369.523 1750408.922 0 1633567.863 595763.0236 1320642.668 3713014.787 2225067.414 1986494.348 0 0 769722.7319 5405830.665 0 0 0 0 388839.7207 761544.7031 0 3344605.916 0 0 0 971531.5672 0 0 1023172.467 3525971.4 1770325.724 0 0 1218755.833 0 2276950.811 0 1870146.534 0 0 0 0 0 0 559421.5182 499529.2419 739107.7776 0 1027955.969 1408496.489 1657658.046 1423073.328 1271664.908 917286.946 1394921.616 891027.3828 529080.018 1145166.709 0 2258748.955 38612.329 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2022224.005 1002587.248 3036160.98 4049490.273 0 0 0 0 178998.8633 0 0 5979014.424 0 0 958527.6532 1834043.252 2980975.469 1117810.772 0 4537918.973 2131213.718 1456729.991 188018.9464 1403802.278 519149.2173 0 0 0 1101203.446 1808362.236 0 0 1007385.446 1652968.288 0 2071201.917 0 0 0 0 0 254974.1426 4916644.382 4531394.42 0 1633224.827 0 1301104.176 1029699.772 0 7731199.233 5395645.644 454985.3813 0 418480.7302 1381186.736 373271.367 0 0 634928.0542 604434.3876 0 0 2752085.172 4835788.092 1774117.181 1000315.811 607726.6114 0 2047065.257 0 - - - - - 433.866 61.3 4 433.8718_93.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122301.1647 109626.1345 0 0 0 0 0 258404.1381 0 0 0 0 107187.1587 0 0 0 0 203337.7492 155460.7252 0 0 0 0 0 140500.0809 151113.0896 0 0 0 0 0 0 0 0 0 153740.3037 0 0 0 140780.0496 0 0 0 0 0 0 0 0 0 72124.88714 0 0 228276.3233 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161202.285 0 0 184303.6413 0 0 0 0 0 173223.9104 0 0 0 0 179124.1018 0 0 0 0 0 0 0 0 0 0 0 103607.1266 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C01060 35-Diiodo-L-tyrosine;35-Diiodotyrosine;L-Diiodotyrosine M+H Unique InChIKey=NYPYHUZRZVSYKL-ZETCQYMHSA-N 433.8718 93.5 3 433.981_78.6 1506299.296 1528707.818 0 653838.2606 1664535.199 1685450.412 345532.8296 726929.3377 0 1437351.491 1142776.262 31250.31103 138451.5946 1058238.214 1099426.745 1369001.721 0 300317.9359 788582.9262 0 1616511.942 2193045.586 0 0 1631375.684 1745841.252 0 271560.7033 1030369.143 93125.12501 0 0 0 541456.9234 551155.4288 0 272551.5503 614801.0835 0 1202986.625 1099425.856 551054.3734 1405765.448 1134402.887 2118993.001 2006030.817 909175.239 881358.9184 0 1347150.169 2513029.343 2233081.764 659315.8536 626404.8945 1110228.094 1533493.438 933077.0845 594288.4951 850651.8577 0 815192.8335 702275.8058 779136.918 798637.337 0 694594.442 777745.6359 525632.8216 549575.7133 307503.4447 603973.2375 1449216.041 642376.1707 666622.1541 652211.4452 403194.7616 351667.1474 652638.0375 891040.43 873115.6147 1119489.792 814416.3511 1317621.537 1150272.351 852059.1898 1057550.285 2182037.678 752235.9257 1811565.025 1770426.326 811051.2562 618586.5143 1280143.253 1151124.522 1009157.997 921300.2661 1187364.083 857938.2043 1941482.816 1334913.253 551381.9771 531311.4604 227560.4583 0 1207430.771 1090097.201 1295484.749 1002923.208 1717097.076 0 1144147.343 0 994923.3141 1325281.504 404079.8255 705590.5142 1765376.541 2487494.484 1262041.454 1095425.7 469310.3497 464627.6327 1705333.96 887225.1932 0 1163509.198 0 0 762602.9138 349871.9786 758588.8441 670331.5984 346624.239 727035.3139 385042.2907 999891.5135 1005915.224 686530.114 1288930.761 871005.1571 992149.1926 963961.7646 0 862879.1669 0 0 1280359.529 1056936.547 476978.1815 254452.5645 616515.2831 232875.6043 856614.7372 718967.0266 0 0 1388646.258 0 0 0 1606315.64 1408809.253 1435577.613 1960061.96 0 0 1211746.162 287183.2805 486134.2239 754085.2632 0 0 0 0 1243435.981 833670.9509 1684340.175 0 2789625.61 1250240.482 0 361931.0114 976064.8424 634060.4523 1004082.856 919747.9086 976603.569 899893.1418 824048.1404 0 2244862.442 C18859 Fluthiacet M+2Na-H Unique NA 433.981 78.6 4 434.057_46.9 300244.4382 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310187.9564 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1326529.387 0 0 0 0 0 0 0 529511.6986 599098.5985 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 708218.5056 670827.1245 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 672165.9677 700350.7097 323804.9737 0 0 0 0 0 702148.8523 692166.1477 0 0 0 0 0 0 0 0 0 0 0 0 52795.77992 0 0 947770.186 0 0 677299.924 654386.8484 0 0 0 0 752244.4398 0 0 0 0 0 2866379.653 0 0 0 0 0 283241.9626 208937.7595 799171.5515 878750.3188 0 0 1081096.123 0 0 0 495576.4329 552308.2786 0 11396.64664 0 0 0 0 0 0 0 0 0 0 0 0 0 0 512711.3335 472432.5538 492221.5411 0 0 0 0 0 0 0 429915.7949 0 0 0 0 1148509.435 0 0 0 799977.8879 679224.4935 0 0 0 1364939.419 C05125 2-(alpha-Hydroxyethyl)thiamine diphosphate;2-Hydroxyethyl-ThPP M+H-2H2O Unique InChIKey=RRUVJGASJONMDY-UHFFFAOYSA-O 434.057 46.9 4 434.077_80.5 0 0 650190.8088 252649.2872 448977.9667 421423.4838 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116768.213 468938.3944 0 0 719281.1912 257252.0627 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 592958.7904 698597.8581 0 781952.4327 0 302291.3132 0 0 376358.3405 355843.0558 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368925.2235 348771.7201 0 0 0 1256476.351 368358.5722 673529.7958 0 0 0 293540.314 227244.3285 0 252634.8063 278108.6585 583217.7816 0 0 0 461846.6865 542183.769 419268.6475 0 0 0 406171.1643 289304.5149 146544.7597 308940.2989 140801.0762 0 0 910931.5921 0 177091.6971 0 0 0 0 0 0 0 2020602.287 0 382834.818 0 0 289967.7721 236883.5259 0 751550.2934 0 0 0 0 0 0 0 328243.9529 1185400.96 1726548.078 129536.9345 494793.9254 0 0 0 104337.7719 357784.2716 282701.2244 132430.4368 0 0 0 0 35543.40753 116233.6475 108679.459 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 406064.9637 0 198711.1536 1118939.493 0 0 0 654594.8571 0 1405116.039 0 0 0 0 0 363503.3296 0 526282.9956 0 0 388565.9608 303556.7566 309477.8622 0 0 C18879 Oxine-copper;Copper 8-hydroxyquinoline M+2ACN+H Unique NA 434.077 80.5 4 434.0995_99.2 1336190.651 483931.6047 340654.8432 400780.3303 3963799.892 3907799.05 1373164.052 1717315.09 1590347.516 2799735.814 2665045.694 1635516.888 822226.2509 2661461.789 1691211.37 2600669.374 1716190.954 1472881.555 1909876.649 1767439.546 2594898.07 3595129.811 1790067.331 2096442.744 4131131.048 4162929.425 1412836.268 2083547.397 2642226.183 1868148.554 1998508.307 2282890.649 2136923.404 2151640.696 2430101.997 4218118.935 2237622.415 2381131.668 1722428.797 2208148.954 2117044.864 3210420.356 3522486.872 2874303.334 3072092.791 3768970.956 0 487568.828 0 0 2184154.06 108377.0605 2717526.51 3048363.659 2029642.033 1733114.901 1991065.893 1539081.286 1981588.432 1639535.482 1182288.069 1909545.022 3420171.012 1765326.781 2062534.912 1428761.339 1450421.876 2518917.061 1517808.119 1750084.267 1723797.35 2699119.327 2904157.366 2954105.54 2276473.723 3510645.04 2432414.607 1758833.859 2159012.48 2121980.765 1725146.941 2313037.653 2749063.825 2266568.914 2788893.516 945403.0034 2101107.375 2432950.859 2959644.513 3680995.801 2607506.625 2873431.092 5262976.85 4489431.747 2090544.084 2329624.704 182294.8251 0 1255481.561 826259.3119 2492331.079 2318979.088 2054613.025 1619151.868 1034662.71 2379155.102 1979890.233 2827755.639 3058336.111 5885432.28 1984903.356 1951549.677 3286052.062 2721914.994 1907684.326 2370505.495 2148971.567 2820505.425 2695415.013 2451017.587 2328303.109 2307111.846 2432257.459 2135295.775 1262342.422 2242875.443 2023201.895 2752481.685 2609587.249 1135178.834 3098037.414 1889690.261 1880248.044 1995739.488 2925054.971 2622138.386 2710494.412 2740368.781 3725777.977 3355169.275 3036525.635 3194507.897 1013796.54 1368585.061 200065.203 104643.1552 0 263179.1627 2322189.121 2358001.705 2853629.162 1436358.188 2149218.049 2119768.249 3015826.86 2522983.944 2507134.101 1367355.339 1461231.778 1411937.719 3472429.977 3832085.465 1985154.79 1614846.533 1090808.012 2304827.04 2503462.007 2259662.017 2196072.397 3072864.719 2562026.968 2111441.381 2550595.785 2163076.628 2940748.726 4116401.648 3300867.95 2030787.371 3818317.552 2785577.142 2359033.646 2412706.869 3092972.697 3703565.55 3292221.732 2543708.537 2384869.955 441283.8206 661160.6252 254581.9938 1516483.913 C12201;C13416 (-)-6-Acetonyldihydrosanguinarine;6-Acetonyl-56-dihydrosanguinarine;(-)-8-Acetonyldihydrosanguinarine;Sodium equilin sulfate M+2Na-H;M+ACN+Na Multiple InChIKey=ONEHMWWDDDSJBB-UHFFFAOYNA-N;NA 434.0995 99.2 4;4 434.1184_42.5 0 0 0 0 0 0 0 0 848639.5749 0 0 0 0 0 0 0 0 0 0 0 0 0 111770.3818 0 0 0 0 0 0 0 0 0 0 0 0 69896.30066 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 776429.3198 314740.8416 0 0 0 0 0 0 0 0 0 0 0 0 633267.6472 0 1651040.845 0 0 0 443783.6742 310187.9472 823080.3037 0 1862585.924 0 2635498.746 0 0 0 159287.0734 0 295408.7292 0 284137.1418 290582.3501 770319.4858 723750.1291 1702496.129 120098.795 0 0 0 0 0 0 0 0 328332.1697 335519.869 0 0 0 572789.1341 0 0 0 0 0 138776.4322 0 275022.1352 0 0 0 2567964.434 0 0 403675.0548 380108.0925 293432.5095 0 0 0 162402.7171 1794709.053 0 0 0 0 0 720374.9503 0 2072439.822 1278445.135 0 0 0 491421.0324 376091.7413 0 0 0 0 0 0 445012.7665 417364.2957 0 222163.2413 800456.9421 0 0 0 1655286.838 0 0 212954.9194 0 285614.1425 0 0 0 736836.0967 0 486495.1731 474442.0128 0 0 405335.1999 0 638974.7772 0 1434110.824 320611.8102 0 0 2558606.397 454724.0186 2312416.139 0 0 0 502043.8469 490639.1232 0 0 0 0 C12137 Pelargonidin 3-O-glucoside;Pelargonidin 3-glucoside;Pelargonidin 3-O-beta-D-glucoside M+H Unique NA 434.1184 42.5 3 434.2428_27.6 1161308.412 0 0 0 970489.2179 817023.8055 2093897.233 2895559.74 2731028.946 4512793.556 4382223.803 2515948.397 6092208.804 2485897.534 0 2484259.225 2619795.384 1495102.697 5327637.703 2554053.326 2088009.444 1029021.959 2300979.877 0 623848.5013 395256.6619 1887616.632 13045420.53 2250905.147 53796228.63 2368831.758 3696583.275 6889057.007 3438549.709 2511234.129 23521368.74 2146464.087 6455632.163 6526458.505 0 0 1655597.683 1130067.062 0 1007605.78 966843.4627 0 0 0 6772335.638 0 0 2174861.236 2479085.893 0 6693576.266 3556989.082 0 0 0 0 0 0 4540978.903 0 6811613.091 0 14813682.6 5122577.257 7246679.708 0 0 1764189.438 1650257.753 3798647.742 0 0 10940361.25 0 0 0 3927975.753 0 0 0 0 0 6378026.974 0 5464012.598 0 0 2324274.458 1258235.472 0 0 9110796.462 7429733.806 0 9463335.792 918785.466 616670.9576 0 0 3567227.009 0 0 0 0 0 0 2962360.145 0 0 0 7868624.578 0 0 0 0 465086.0351 0 5211621.825 0 5947562.443 0 7154857.343 3687258.44 0 6108617.999 0 6475365.916 0 0 0 0 8515934.196 3581343.624 0 0 467275.3225 1403377.314 0 0 5834869.532 0 0 0 1779944.678 1744599.061 0 0 1871788.775 2139512.703 0 0 30970762.18 33507481.55 0 0 0 0 0 0 0 0 0 1637827.544 1548311.042 0 3133927.51 0 0 0 0 0 0 0 0 0 0 0 0 0 3292046.887 1648648.319 1758309.666 0 0 2867498.643 2788311.981 C06495;C12864;C15619 Compound III(S);5-(7-(4-(4-Ethyl-45-dihydrooxazol-2-yl)phenoxy)heptyl)-3-methylisoxazole;Tamibarotene;Am 80;Am 580 M+ACN+Na;M+2ACN+H;M+2ACN+H Multiple NA;InChIKey=MUTNCGKQJGXKEM-UHFFFAOYSA-N;NA 434.2428 27.6 4;4;4 434.3216_26.6 0 0 0 0 0 0 8353780.082 15689563.74 15316961.74 12832915.3 15936029.34 19060712.39 21937368.57 19249972.62 15795949.61 13261412.65 13167888.98 14621721.86 20982055.15 15566954.65 14763700.63 14751493.24 0 23912699.25 0 0 13207984.22 27173633.63 8935923.226 0 21838046.48 13011923.01 0 14728181.12 13010818.36 0 15234607.41 11216523.24 10385746.67 16093755.57 17836753.41 11563977.88 12765425.11 11881513.62 0 0 0 0 0 0 0 0 0 0 19877690.75 12839198.53 0 13757152.35 16633291 14682718.3 15822995.39 15071301.89 18178015.71 7151910.315 14679161.21 22818366.75 17114146.8 12802079.02 19075772.86 10522861.6 30628992.61 19631678.77 0 0 15497979.91 18576876.05 17758531.48 10746948.84 15107617.07 10951640.54 15502490.25 12015658.01 22042183.76 13155912.7 20069481.95 13547131.41 14863883.01 13215299.59 13787994.7 13431588.09 12405380.73 15727756.08 0 0 0 0 0 0 0 0 0 0 14572756.45 20220859.24 9633370.956 10525368.68 20454692.1 26490236.16 31427115.08 16308486.03 12429885.11 10555217.21 15107963.77 18140404.57 18201833.4 12826232.1 14340414.13 21714603.81 16856893.82 16835720.38 0 0 12761303.23 12728574.83 14776990.63 13053377.45 13145140.93 13695551.59 13890526 11680852.35 13128274.19 14013605.32 21286463.5 23173613.14 11349069.89 11132181.09 14982762.13 13684209.98 15846594.98 17939689.34 0 0 0 0 0 0 0 0 0 0 16385970.79 14000584.43 10805138.55 12211752.76 17309974.6 10177709.13 0 0 19581567.7 11419330.82 16524577.65 14878638.39 0 9493105.188 19915628.2 17387474.49 22951991.39 0 0 16820441.09 13504590.27 23421439.19 13830817.92 16488521.71 15383336.48 17685621.8 15847753.54 29105728.22 10209340.91 19568640.6 15889837.48 19455881.31 13866214.82 12020073.89 7942782.974 0 0 0 0 0 0 - - - - - 434.3216 26.6 4 434.6363_58.3 0 5831347.334 7380429.839 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9413474.717 10785365.49 9638977.777 10641434.52 7056140.1 6545060.545 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8700050.355 8575130.238 11339798.13 11600458.04 7531650.091 8510312.973 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11356981.67 7516179.003 11536362.31 11491804.72 11483031.39 7667680.457 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7907196.967 8400044.928 11129124.28 0 - - - - - 434.6363 58.3 4 434.6904_55.8 96711798.64 82400744.31 83124404.21 81034172.54 174522893.7 175100233.2 132907957.5 153937133.1 150045192.7 183518737.2 179166162.7 172924856.9 149152059.2 167397986.6 149881043.6 191369908.8 151429000.9 136672896.6 177959491.9 149869271.1 153177689.7 209258651.8 106229412.8 157669222.3 173137126.9 173878957.8 142828810.8 148814358.4 179066484.7 178102927.1 167269450.8 160225366 153454513.8 177947522.9 171968455.8 158466742.3 163092787.6 155682121.7 140949051.6 152864442.6 168521328.6 187266740.8 193897022.4 182269826.9 156585649.8 172484101.6 75450440.98 67772067.85 67253494.58 45713493.63 85826963.05 85794133.02 125255874.8 122723694 172855489.4 154051352 156074078.1 160591065.7 167953332.7 163547756.1 161358410.7 172340161.9 208610729.8 157650862.4 156653879.8 143223145.2 150210050.1 160339752.1 165540937.2 161384225.7 165078486 173932525.7 111741172.2 111481774.5 165687731.3 195397129.9 177025718.7 146972891 166315577.8 165542322.5 167381368.8 173388376.1 162829704.9 180672489.5 177466256.9 170973425.9 166898456.5 170141110.6 162927085.7 184212031.2 158936547.7 162146818.3 149452763.7 148401695.9 73117709.35 69910966.76 60927723.04 67356749.49 84394245.34 80548947.95 108770603.9 105679173.9 172738606.9 157988338.1 163864078.9 164414750 162686294.8 191640126.6 189840992.4 141140014.7 166293190 142856446.7 198789352 166565435.7 147690344.1 162350285.1 158832099.6 164479023.8 164663399.5 169368743.2 106792820.4 107857194.9 166745926.2 164965215.9 163348800.8 163846233.7 160741511.7 171702040.6 207429812.2 169403292.4 176178142.4 153307286.7 175086516.9 159489469.1 190501476 163625070.5 155911279.5 157145271.3 188241919.5 168186343.9 137994986.8 138326607.5 73285923.32 75661040.87 70594974.23 74946556.35 90703625.59 91699730.34 111213308.8 114167624.9 174330241.4 138051404.2 136113287.3 139366828.8 162485829.3 162559734 172437283.9 138698535.2 144352207.8 154084808.6 192585898.6 195144886.1 172840020 165421144.2 169385227.7 162620205.8 162352606.6 112511992.8 110012313.5 179821739.7 175140864.1 158887425 123684422.6 159800481.4 185977231.3 225521187.5 171162352.8 148168118.2 244555047.7 153521105.9 157591366.1 162170255 167574410.2 167789926.9 182274554.3 144525412.2 145086353.9 91134545.83 89786203.92 79654158.56 147108412.1 - - - - - 434.6904 55.8 4 434.8223_31.5 0 0 0 0 0 0 3594645.948 6387511.632 2595437.688 5803634.109 6506157.021 6278887.973 7970993.912 5203942.214 6566157.709 6073442.354 6814314.234 8121839.254 8270990.244 5275653.139 6556612.25 6438716.571 636847.6002 6630547.347 0 0 3429209.054 10621136.91 4407834.082 0 9567157.766 4954319.283 697845.2167 3625994.775 9708316.583 0 7292006.789 5004118.634 4532034.216 8222597.746 6302915.039 5407094.787 5685401.329 6952358.894 0 0 0 0 0 0 0 0 0 0 7860514.69 5786269.457 0 4791935.466 9019331.246 3804717.631 6847738.931 5885729.192 9406537.024 3442308.874 4792143.345 9748113.948 7970672.437 1498351.405 8452166.921 2192753.405 12375963.83 7874691.879 0 0 6696042.894 7939006.408 8444959.975 3602021.035 7879579.373 3054804.427 3294826.976 5659487.17 4985530.069 5706126.057 8666750.436 1910412.93 7357669.577 5882207.862 3570138.48 5468482.226 3328305.189 7241907.749 0 0 0 0 0 0 0 0 0 0 2708186.146 7214543.859 0 3280795.084 8262204.771 10030659.1 12387463.48 6783881.315 7902842.403 6284770.438 6137851.495 7911753.848 7859286.44 6841540.75 5829612.101 10050751.88 5921103.778 5366682.091 0 0 6920076.479 7777870.616 6018602.341 6007323.836 4132972.019 4927444.384 8274229.571 8222809.767 5658643.557 7596989.019 7934261.243 8135842.034 4017178.704 5188327.081 6122608.251 5766426.426 5942283.448 7265192.387 0 0 0 0 0 0 0 0 0 0 7311695.397 6523478.608 5001309.61 3929316.329 7751192.238 3337335.325 0 0 6717525.348 4306946.909 6574228.059 4818132.221 0 2431294.831 4021325.8 8580322.729 11292749.48 0 0 5524065.724 5013360.535 9902140.739 6690033.675 3777394.775 7040514.492 5498784.19 5159895.268 9523899.065 5052970.822 9288035.992 5518667.885 9344710 6466289.845 4401956.439 3704062.081 0 0 0 0 0 0 C19002 Iodofenphos;Jodfenphos M+Na Unique NA 434.8223 31.5 4 434.8524_51.9 0 0 4654839.58 0 932449.6793 1609837.363 0 281046.0363 0 0 2116298.448 7250634.14 639746.5961 1674847.888 883025.6116 1269240.698 0 0 2821486.26 501537.0471 0 2387463.144 0 0 1970834.198 0 0 686952.6605 0 0 0 0 1603517.92 8158171.752 5082965.009 0 956649.4882 0 0 0 0 930449.5627 2477404.681 2347290.617 1782766.446 1773300.296 2105441.79 1004076.352 0 0 0 0 319139.821 313561.8218 0 0 0 0 0 0 0 0 0 699391.7568 0 0 0 0 0 2775225.409 0 0 364648.3942 368192.4787 330188.2093 0 0 0 286546.5844 3188047.522 0 0 7460059.543 0 0 6981566.926 0 0 0 1070061.704 0 0 0 1256651.488 0 304670.5445 323495.0373 0 0 0 84165.59598 103485.3651 6398773.52 0 5900197.241 584028.334 379454.8779 0 1436279.412 0 1762806.677 0 1136210.679 998764.3558 0 6595.620936 0 0 7428976.909 3222318.727 0 0 0 0 0 2001802.945 0 4460916.001 1007668.185 0 1128369.664 0 529635.0955 0 0 0 0 0 1586542.944 0 1462390.03 1503111.632 0 0 0 0 673527.3103 0 0 0 1647150.939 0 1124274.775 0 0 2086298.442 0 0 0 0 1650450.224 7936937.224 1561347.494 0 6343491.004 239561.6729 410649.8354 0 0 4887760.592 4641326.173 0 0 0 3290439.64 3434386.113 2310028.719 5584118.622 2611771.468 393511.1897 0 548317.4326 381761.1781 0 0 761561.0019 878776.2309 385734.6543 0 0 0 - - - - - 434.8524 51.9 4 434.8643_58.7 0 1588864.204 1781560.827 1303600.423 1270754.086 1651565.312 0 0 0 0 0 0 0 1786048.003 0 1745454.856 0 0 0 0 0 0 0 5423586.452 1188441.653 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2269586.731 0 0 0 1528758.948 990359.4978 1352832.866 7072594.411 4012520.663 4383592.149 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3642410.523 3445418.505 5116827.981 6024733.977 2270577.888 2295019.754 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1736635.199 1376957.446 6614593.236 7215382.522 1402595.978 1669467.626 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 772312.5032 0 4896200.163 0 - - - - - 434.8643 58.7 4 434.8826_56.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 911250.3889 0 0 221738.0181 0 0 0 5053322.697 2127499.842 0 1424599.925 0 325219.335 0 0 0 1528733.206 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4226050.143 73680.11524 0 0 0 0 0 0 0 0 0 0 0 5768357.366 0 0 3549778.606 0 0 0 0 0 0 5495646.769 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 431730.8174 0 0 0 0 0 0 364697.1695 659881.39 7372440.302 0 0 0 0 3378198.759 0 0 994587.6723 2499339.589 0 1288325.574 0 0 881211.6558 0 814393.7715 419441.7904 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 488817.6705 0 0 0 0 0 0 4440603.582 0 190985.2512 0 0 0 0 0 955780.7122 193320.2894 0 0 0 753523.6192 0 0 745770.6258 1026492.746 0 0 0 0 0 0 0 0 0 0 - - - - - 434.8826 56.6 4 434.8864_63.9 7563996.207 2902497.358 4577139.703 3767843.981 7118514.795 8191287.166 8852776.171 10131185.78 12554055.56 13110367.88 14319093.03 12703674.08 14059699.37 12075695.73 10816910.69 12286174.75 8108995.495 6413332.033 13948064 15132291.54 15202108.08 12937902.65 6325002.149 10515876.56 8422922.153 8994763.796 14536005.3 18180888.71 11604089.08 16212438.6 11524269.33 10595858.12 7285065.314 10728035.3 12207531.5 17373619.01 16025487.25 9195136.639 10706125.45 9487490.242 9812370.756 9271369.565 12608119.06 12807689.28 7312815.102 7789484.188 2865221.213 3146874.404 0 0 2072478.382 3973347.401 4823547.272 5318994.146 11358207.16 10512929.33 10285986.83 12795811.19 10107893.21 20504234.49 10226391.47 10815842.18 10766281.43 12145352.18 12719602.59 9285020.3 11419269.53 14196406.08 15436965.02 12676072.72 9562126.955 9485662.933 5340569.502 5027586.411 10620137.18 13636601.48 9433240.694 14211440.67 11152607.18 11004297.41 13592065.2 11028040.19 12920105.9 13263631.79 10928736.43 14828062.48 11530080.64 10634427.44 10018494.92 12504591.76 13929190.59 14125647.23 6956561.061 6591630.95 2489639.882 1813150.108 0 0 2869099.014 2493667.968 5523160.547 5000687.399 17626744.96 9688792.401 9540000.429 10249925.37 14110469.19 11111737.79 13649261.25 9304864.999 3402225.4 13705349.87 13017895.33 14554829.78 10755782.02 11489521.26 10060929.63 12785474.34 11430398.06 13525546.83 4882303.239 4700119.398 13357543.66 11108002.7 11570886.1 12280159 12116015.51 9010520.876 14635219.31 14785208.09 12325274.24 10406392.41 13377772.39 11427435.11 16380759.06 12020617.09 12812674.17 10230014.36 15224256.43 7694015.811 6897695.841 7171676.95 1803202.723 1689599.213 0 0 3914636.9 2953384.884 4661345.811 5416996.961 12141492.77 10404534.52 7973505.554 9391583.563 12390851.14 10651254.34 10892649.61 6638300.692 11816317.94 13830315.47 12500355.97 15925854.73 12107088.85 9813985.884 12287962.21 8362434.866 11769009.98 4955596.16 5767393.439 11715157.9 12079772.94 14481395.52 6987915.712 14089125.4 12556189.14 15803031.49 10882423.24 11249206.22 14549180.91 14221346.27 16229282.04 13035675.34 10229914.35 16789369.17 11449249.71 7849866.102 8234651.31 2183462.764 2458522.848 0 8637613.831 - - - - - 434.8864 63.9 4 434.9004_69.8 1775191.437 0 0 0 2738193.432 3111313.265 2005092.202 2357592.597 0 3285367.201 4181748.126 3395377.188 0 3061920.409 2433975.668 3833321.794 2263696.745 2080196.496 3040109.705 2014389.531 2315553.173 2669363.775 1729134.649 2895140.253 2967556.187 2390789.351 0 3496906.417 3123950.051 2606113.748 2536512.665 2713512.565 2728079.073 2761194.016 3149099.752 0 2974157.605 2508742.858 2152177.184 2998443.13 3004247.855 3615802.367 3815024.183 5302508.889 3128478.464 2076335.513 1638853.732 989471.2887 1506328.942 0 0 0 1912215.957 1645815.396 4421111.704 3032561.852 2284944.827 1638327.234 2089953.618 2890366.471 1794238.013 2652642.199 2681607.806 3956924.659 2930417.589 2426478.417 3327104.984 2889405.228 2989921.159 3222712.061 1687896.804 2832154.694 1770286.858 2186042.946 1996627.548 3688941.145 3266497.125 2591764.141 2572119.117 2942861.925 2506669.337 2402501.233 3158124.704 3863627.843 2488383.368 3899978.876 2961181.985 3401773.764 3155766.399 3130995.665 1603786.738 2956352.963 3255014.262 2270208.986 2176556.743 2159619.694 0 0 3203932.499 1758361.857 1456515.57 1996747.078 1864636.324 2565828.941 2786009.204 2321710.628 3029461.948 3817861.189 5162504.542 0 2949159.33 2387338.086 3700683.182 2922644.863 2722497.139 3086123.045 2966150.352 1865091.596 2901881.108 2383054.632 1181253.292 1630508.595 3344575.482 2082636.101 2926686.866 3032148.704 0 3856430.08 4327167.56 0 3875262.405 2926950.942 2324281.85 2823627.307 3527562.685 2725517.7 2842059.994 2726730.523 3405251.691 3479143.037 2188646.12 2837144.908 1821879.485 2250497.878 1510465.247 0 0 1441908.615 1917625.519 1978570.016 3451105.277 2099102.517 2146273.313 2125111.025 3074891.169 3195163.193 2448462.268 5634109.515 0 2507720.156 2765387.685 3964631.322 2654640.968 2440590.491 0 2611388.315 3047550.543 1670728.499 2199060.914 3515299.514 3257691.982 2920744.753 1677106.648 2609870.448 3581014.03 3615300.097 2364469.332 2127006.283 4407079.026 2568135.127 0 3067190.143 3015344.546 2918607.632 3466568.666 2356435.644 2613707.301 2583479.861 2105779.177 0 2968770.638 - - - - - 434.9004 69.8 4 435.0156_66.1 7088392.921 4967147.682 7198613.251 6027271.382 19354754.51 19071410.15 7373081.344 7394687.816 9379208.972 9992573.917 9891292.538 7263296.416 7640231.119 10098374.46 8365218.5 9538329.378 8979135.42 9093525.201 8246794.022 9336968.461 10731710.38 11946271.42 12982163.78 11037289.65 19371819.39 18271682.51 8683534.038 9303405.609 10697962.21 9008087.937 9335369.328 9098524.857 9295526.768 9423227.46 9841782.699 11277209.59 10558480 11737430.95 9294261.66 10195188.48 10019551.68 12617972.07 11229426.91 10433164.06 18211700.1 18744664.8 6959065.947 6020377.676 4047752.87 9248606.911 20010265.89 20263252.05 14622503.17 14307527.28 7501628.519 7438087.709 7271044.155 7803105.679 8284484.155 7913945.701 8159825.866 9349772.393 10616103.41 9219272.824 8621900.643 8507246.451 6882595.658 10380379.13 8140668.949 7393246.253 8729179.688 8808454.144 14043922.98 14199074.6 8014467.403 9283514.061 8597723.368 8143091.966 8117078.182 7708905.979 7762613.573 8449650.2 9113271.95 8867119.501 9246375.119 7153226.459 7778014.844 8675871.757 9586781.725 10353653.65 10211012.71 10475605.69 17892700.22 17689709.2 17627058.17 18931843.23 7720977.559 7006275.745 13346803.61 13849130.03 15931857.28 14347132.2 6326984.612 7565194.57 7855205.737 8947232.205 8482042.46 8731982.062 9791456.004 8134359.803 6828256.404 7497368.079 10636351.76 8819160.517 7641114.231 9728383.632 7593950.026 9248631.617 10406289.34 8547593.673 14586204.32 15628295.24 7993278.27 8842066.459 6852215.496 8409252.85 9727779.856 9719055.736 10510870.58 8477757.23 11514082.17 8506352.107 10750238.17 9291600.022 11557446.34 10023694.89 10186327.08 13171184.3 12780624.65 16304994.39 18346007.23 19658251.9 10861141.27 11128702.54 5515975.911 0 3131917.659 2724935.705 12228500.56 12874990.35 9991090.813 8069612.531 9831151.57 8665112.272 12285661.57 11391662.22 10199389.49 12560670.83 7634748.156 7448552.378 13823185.32 13397523.55 12613081.46 11633047.89 9605265.864 12398922.19 10028799.6 11073389.13 10754286.54 13387863.7 12998310.54 11005310.71 9115104.362 9492229.294 13215666.23 14868632.26 13997666 10557791.01 15336288.97 12057051.96 13173554.04 11580600.21 9866402.35 11978285.41 12175482.29 14465802.63 13581349.37 3274905.405 4303449.662 2993675.496 5603780.177 C14229 Propanil;DCPA;N-(34-Dichlorophenyl)propanamide 2M+H Unique NA 435.0156 66.1 4 435.0565_87.3 0 0 0 0 0 0 0 0 0 0 0 1854478.864 460741.1197 0 0 0 0 0 0 0 0 0 0 0 0 0 0 826851.2272 0 220435.8508 0 0 358779.64 963097.3225 208147.6885 1008414.523 0 0 109051.4599 0 0 0 0 0 0 0 0 0 0 933992.9892 0 0 0 0 0 0 29908.46473 0 0 1214717.739 0 0 0 430262.5564 0 0 0 105417.7559 884656.3378 662982.6267 325591.9162 0 0 0 1660058.789 0 279900.0004 434643.8603 1308945.651 0 0 0 0 555412.9126 0 0 0 0 337925.213 0 396662.3118 0 0 0 0 0 543160.1577 355654.7677 212631.4316 0 162278.9797 165514.9997 413269.4894 306327.8747 800221.793 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328195.9779 0 0 1500995.985 318981.3814 0 0 251345.4175 0 547966.4635 0 223951.7019 300070.914 0 2596480.376 426959.6628 187420.85 231379.3116 0 0 0 0 0 0 0 0 338166.2186 0 0 0 0 0 0 0 0 0 0 0 0 242548.5755 0 0 0 0 0 0 0 0 0 0 0 175888.0457 203623.7212 144624.1263 0 0 382442.8629 786689.0469 0 0 86573.61731 840209.7116 0 0 680398.2266 0 0 107949.7367 0 0 0 737968.4522 - - - - - 435.0565 87.3 4 435.0775_81.7 0 0 0 0 123755.8877 0 0 47984.92085 180555.8804 138145.4918 0 0 0 0 0 0 90298.42243 0 0 0 0 97781.36888 0 0 48908.49285 0 0 0 134462.2137 0 0 0 0 0 0 0 1217826.327 0 0 0 0 0 0 75913.22229 0 0 0 50152.92433 45411.43905 0 0 0 0 0 0 0 0 31901.77411 0 0 0 0 160620.1912 0 0 35432.82619 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157864.7634 0 407053.4222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200900.6098 0 0 0 0 0 0 0 0 0 0 0 205644.462 358781.4593 0 194837.7013 537654.7279 302815.1822 230172.064 186388.4278 0 0 0 62797.921 0 40769.39983 74658.94871 42831.1241 0 0 0 0 0 0 0 0 0 139582.629 191159.6538 0 0 0 0 117958.5987 0 498079.0133 0 256239.4214 0 0 76572.1226 0 0 0 0 0 0 0 0 0 0 0 314437.7069 0 24975.08076 0 0 0 498793.5798 0 0 0 242108.0185 0 0 0 0 0 0 C00725;C01251;C02225;C04593;C05662;C08543;C16241 Lipoate;Lipoic acid;Thioctic acid;dl-alpha-Lipoic acid;DL-Thioctic acid;(R)-2-Hydroxybutane-124-tricarboxylate;Homocitrate;Homocitric acid;3-Hydroxy-3-carboxyadipic acid;(R)-2-Hydroxy-124-butanetricarboxylic acid;2-Methylcitrate;(2S3S)-2-Methylcitrate;2-Hydroxybutane-123-tricarboxylate;(2S3S)-2-Hydroxybutane-123-tricarboxylate;(2S3R)-3-Hydroxybutane-123-tricarboxylate;Methylisocitrate;Methylisocitric acid;Homoisocitrate;3-Carboxy-2-hydroxyadipate;(-)-1-Hydroxy-124-butanetricarboxylate;(1R2S)-1-Hydroxybutane-124-tricarboxylate;(-)-threo-Homoisocitrate;Dopaxanthin;(R)-Lipoate;(R)-Lipoic acid;(R)-()-Lipoate;R-()-Lipoic acid;12-Dithiolane-3R-pentanoic acid 2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;M+2Na-H;2M+Na Multiple InChIKey=AGBQKNBQESQNJD-JLDDOWRYNA-N;InChIKey=XKJVEVRQMLKSMO-SSDOTTSWSA-N;NA;InChIKey=HHKPKXCSHMJWCF-UHFFFAOYSA-N;NA;InChIKey=YSNPSKZBOQYUHH-AFUNOPLTSA-N;NA 435.0775 81.7 4;4;4;4;4;4;4 435.0823_79.4 2656965.445 885197.926 1077079.41 1203712.51 8889372.761 8884601.345 2471544.765 3136973.882 4297525.079 5522999.599 5966399.729 4437522.21 4858044.819 5360921.77 3711236.761 7414010.045 5000547.464 3119933.553 4121116.531 4073948.259 5478002.516 7859433.117 5861497.816 5289938.371 8499420.517 9057441.691 5102011.405 4644810.999 7172116.588 5147939.145 5949265.459 5171396.782 5375011.846 5993983.037 5874866.994 4471976.83 5546099.49 8367744.473 4665237.569 5816532.905 6960785.261 8620747.383 6839736.871 6924942.12 8519999.451 8696019.368 1476049.189 1517823.978 1145202.121 456381.2183 4071123.085 4194393.624 5091099.541 5214604.224 3469751.972 2565381.619 3780933.698 3111180.339 3445169.941 4948354.673 3266383.58 4600270.829 8446707.859 5926561.215 4856598.834 2997003.198 3309685.648 6887401.253 3868493.27 5991794.82 4335478.003 5525662.33 5098175.734 5581138.866 4929784.447 6905800.716 5304887.101 3770501.433 4861512.726 4272213.936 4433023.027 5270488.286 5705568.603 8992925.105 5345120.148 8419058.901 4954788.148 5430346.656 6310577.599 8667610.375 5936682.858 6415453.389 11947657.06 11581012.42 4506432.832 4695912.839 616050.4911 453538.497 2014349.797 2033231.976 4121356.248 3919410.724 4266707.758 3135737.373 6493320.514 4282540.444 4974816.131 6066332.766 5084447.81 3005993.047 6124342.737 3356677.202 6871646.427 5008772.373 4064762.233 5029708.249 3855994.114 5533793.224 5881564.605 4914839.579 3787107.508 3657232.299 6831106.432 6165654.693 7368142.684 5450136.003 5476799.89 6088962.62 9000261.51 7697813.433 7196845.894 5535869.013 7416660.712 4966785.994 11086703.89 5485681.6 5272280.469 7039953.747 8273889.527 9382796.524 7951422.35 7781990.852 1791751.421 1339820.441 536665.9334 1396567.078 1648883.648 1605682.282 3693446.109 3809605.507 5337696.867 3210378.294 3697023.191 3588015.894 6110671.256 5922628.424 5538785.441 5262348.614 4505532.381 5155997.02 6973788.991 9291947.829 5239638.269 5393961.065 4649801.927 6399549.787 4632079.46 3672159.525 3667480.738 7633216.961 7184865.402 7447153.899 3285820.836 5527760.722 9231379.052 10258838.36 7391303.982 5159146.561 11121820.26 6136284.518 7401446.218 7065302.473 6005511.826 6477589.102 7863039.166 5867965.663 5946802.307 1726315.979 1637000.9 1535070.273 3193879.814 - - - - - 435.0823 79.4 4 435.0916_104.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293963.4178 0 0 0 0 0 0 0 0 0 0 570497.4247 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250922.9064 366998.8575 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347131.4637 393301.2751 0 0 0 0 0 0 0 0 0 441448.1239 0 428846.3671 0 0 0 729716.4043 0 282468.3836 577738.96 481335.702 844983.5224 267597.5384 0 0 0 1098492.336 175710.572 122017.5784 597134.4136 0 308165.1434 0 269909.8015 356654.0371 658201.6799 265430.5186 494209.296 110196.1996 230936.8965 509592.8236 205426.2054 328985.6348 178939.4202 297841.3847 601467.6916 320378.9687 128336.7097 147577.5577 372507.3844 209486.2589 259646.4908 238085.745 394915.5168 542906.5025 0 90550.25755 754799.2964 422282.6096 443356.4242 314475.161 0 360272.7279 487408.9994 653119.2198 847595.5765 712242.4814 561328.0489 771854.9061 0 0 0 0 0 0 0 0 550363.2915 0 127707.9019 98568.56733 716318.6096 586510.7704 543470.1234 360769.6786 291981.9419 512885.7605 434954.6347 238922.3601 440028.1576 466896.3993 482038.3381 660586.6881 569297.1026 220037.8502 251714.576 347223.3706 181346.1427 753090.0902 124229.8298 398396.9125 392465.2972 387159.1231 643284.854 354301.868 0 640143.6133 424309.539 641064.8616 544661.2686 771646.7652 1325870.442 463560.473 767450.7673 0 0 0 0 C08727;C09788;C14346;C16516 Petunidin;Petunidin chloride;Monotropein;Bisphenol A bis(chloroformate);22-Bisp-(chloroformyloxy)phenylpropane;Indolylmethylthiohydroximate M+2ACN+H;M+2Na-H;M+2ACN+H;2M+Na Multiple InChIKey=QULMBDNPZCFSPR-UHFFFAOYSA-N;InChIKey=HPWWQPXTUDMRBI-UHFFFAOYNA-N;NA;NA 435.0916 104.2 4;4;4;4 435.1042_99.4 11700600.36 5832659.642 5662672.182 5717774.001 28596654.08 28319572.18 11379948.97 14149371.19 15664195.17 20708922.49 20172026.14 13021157.09 10523072.15 20433812.62 13898334.08 19550152.88 14820150.72 13054839.24 15853377.53 14482665.14 19577307.89 26359595.72 14988511.72 17109034.72 25261966.65 25157846.31 12703589.68 17222599.42 20668433.75 16583951 16831342.23 17993020.01 16558148.82 17560854.38 19892928.68 14001355.38 17443332.89 18763723.5 14632347.9 17477011.17 17921058.8 23036704.32 26116527.13 22118704.21 24926074.98 25705601.69 5415269.11 4454292.214 4824745.292 3896205.756 11457192.05 15504978.82 18777601.61 19180915.07 15901841.85 12472542.23 14037218.15 12528710.07 14269162.42 13308939.69 11186957.57 15204180.78 24134615.75 13729451.85 15392222.28 10955289.74 11181100.19 18259536.29 11891153.66 13375803.69 14781848.05 18654223.27 17847924.92 17608130.08 16466370.97 23680717.96 17737246.6 12949746.05 15039474.79 14482562.96 13462785.88 17038721.6 18765657.42 16093471.1 19148971.02 9131062.672 15088653.43 16482791.19 19310510.98 24231440 17904785.36 20052364.93 38450793.74 36735721.37 16828962.22 17883494.74 4156613.142 1843000.417 9150679.084 6244212.563 14624666.97 17822076.65 16007913.38 12989211.69 9972024.821 19598561.33 15240530.93 22005459.12 24102861.12 13685611.2 13401252.14 15308200.35 23382795.25 19742137.99 14762789.47 18101770.52 15830699.5 22298164.09 19777167.28 18194615.57 17343281.02 17596129.38 18798606.95 16562322.27 8698315.801 16331805.28 16335452.16 20828516.31 17534052.01 9516781.913 20716092.24 13198288.83 12921372.05 16096829.69 20003924.24 20212677.61 21094160.59 21197738.69 27162207.9 25404006.13 28312715.84 20231794.97 7104508.752 8128593.023 2646644.618 3879093.033 4481189.549 4665510.429 17978295.49 17837384.64 21069996.6 12253573.05 16077029.15 15995727.85 21217027.09 17284186.2 17634263.93 12952911.34 12879301.68 11544713.92 23225401.14 23582087.31 16858492.89 14300980.17 13224475.04 15821214.77 18409083.86 16839304.24 16936366.48 22474725.84 18363311.64 16675518.91 14743217.63 14810100.24 18774299.77 26003759.12 21556853.79 15318100.39 27351011.72 18745848.87 17618993.65 16843443.53 21273797.73 28181569.33 22965830.69 18436349.71 21250843.26 4121425.878 4285714.902 4477183.736 15921123.36 C10365 Knipholone M+H Unique NA 435.1042 99.4 2 435.2548_29.9 0 1987974.038 0 0 0 0 0 1240049.908 3288356.05 2207209.16 1771899.748 2872613.761 2830360.675 1825424.285 2408110.959 2473797.154 0 1975412.027 2841332.129 1762631.486 0 1833143.804 0 3046236.746 0 0 936395.2699 5987126.504 3966409.494 0 3059025.98 805612.9102 0 3150512.529 2071890.534 0 3709929.259 1488043.37 1394168.226 2839063.817 2545968.358 2351150.859 2199730.209 2397121 0 0 0 0 0 0 0 0 0 0 2473664.802 0 0 1724995.842 0 1726056.012 1665470.433 1519512.172 2061137.901 1290815.324 0 3066243.864 2835643.51 1181350.908 2280979.528 198959.3228 1669235.732 2620930.371 0 0 2346718.781 4553552.662 3997384.41 1953073.076 2653762.219 3580023.382 1785797.863 1429771.892 2003173.431 5953644.105 2584609.089 3059954.658 1929355.785 3607577.987 2488862.749 2474694.474 2648187.467 2453620.134 0 0 0 0 0 0 0 0 0 0 954551.3872 2215654.527 671045.8591 758864.6425 1327239.833 2488567.358 4812172.787 2178974.646 2462276.215 1463771.812 2465015.848 3285576.772 4015789.075 2973587.534 2043642.159 2021506.388 3249867.851 1910376.914 0 0 4051655.266 1945646.585 3229501.061 1600283.518 2145853.924 4027583.414 3908434.085 0 3040618.707 3151981.936 3750389.885 5497156.104 1733553.063 2324949.284 1590445.534 2026521.523 903524.6003 2076417.01 0 0 0 0 0 0 0 0 0 0 1074270.918 0 0 1213370.24 1763218.339 1305349.439 0 0 2457832.906 1405569.117 3323309.591 3299275.034 0 0 0 2581473.203 2306170.664 0 0 3988563.948 1307733.603 2583142.327 1993884.671 3638307.913 3524926.802 5518536.665 1618484.972 5486974.27 6511665.897 597477.5822 2972754.899 2535342.213 3261118.818 2822908.864 1082235.657 0 0 0 0 0 0 C03630 Oleoylglycerone phosphate M+H Unique NA 435.2548 29.9 3 435.2943_19.4 0 0 0 0 0 0 0 0 0 0 0 0 0 1234809.485 4083124.931 0 0 0 0 810982.4359 0 0 0 0 0 0 7905471.101 0 0 48638463.15 4090547.626 7183895.469 0 2562197.875 0 0 0 0 0 3638216.104 0 4043463.682 0 0 0 0 0 0 0 0 0 0 0 0 7577722.089 0 0 618863.2799 0 969739.7582 7618292.135 0 9467245.195 4857888.895 0 0 1829854.061 8944156.831 13726554.18 6457469.284 0 0 0 0 6696897.829 0 0 1085463.541 970912.6764 0 1268918.378 852055.3133 1522832.794 877576.2231 0 0 5873773.521 0 11295611.72 0 0 0 0 0 0 0 0 966794.63 869811.35 855081.2179 835395.978 849873.1392 1391786.914 0 0 0 0 0 0 0 878359.3833 1025551.056 1209491.592 1198608.178 0 1011607.597 0 0 0 0 834369.3106 844743.0872 1963761.595 0 0 930982.3332 0 1753394.72 0 64305392.09 968961.9661 0 0 0 1166192.015 2037563.627 1559016.014 0 0 0 870125.2638 890777.2138 864017.6601 869499.7359 887782.9587 0 0 0 0 0 4959799.177 0 0 0 3510554.58 0 0 0 0 0 0 0 33491538.68 0 0 0 0 0 0 0 0 0 0 0 0 0 2950357.869 11392443.29 0 1789658.225 0 0 0 0 2210793.192 0 0 0 0 0 0 C17987;C17992 Istamycin A1;Istamycin B1 M+NH4;M+NH4 Multiple NA;NA 435.2943 19.4 4;4 435.2946_249 1191558.166 0 582017.5953 697298.609 669557.77 348893.1317 0 0 0 0 0 0 0 0 517686.6103 1337172.655 1215553.43 605709.7045 0 794560.8838 0 0 308276.1152 0 539301.2161 628984.7598 0 0 619128.4835 0 0 1215873.986 741317.7781 570057.2105 0 0 0 0 0 230806.4963 0 677428.4387 1278863.065 676132.2641 766593.2538 740171.8868 818960.5463 476292.7231 346815.916 619607.9922 867602.7351 527143.6182 790025.7415 490255.5887 672454.2635 1192727.337 938985.6668 933810.8515 565021.6073 621288.3718 677008.5417 0 0 353888.5066 1089668.307 0 0 0 0 0 0 0 588177.4993 455195.8238 355938.4537 0 0 948241.5282 1060286.457 1292179.422 499979.4627 970459.0753 885316.3139 360943.4912 0 0 0 0 0 204408.5191 330397.4086 0 611879.1159 749996.4606 948424.7896 702202.6369 929544.5141 974276.4319 287096.2086 590215.181 855674.7522 1066481.504 0 327657.6657 0 0 0 0 315111.2793 0 608414.7461 890316.3673 576778.156 846702.3609 0 1059749.79 0 0 0 0 843253.7768 524562.711 0 0 0 559001.4682 0 506002.7542 0 0 377444.5365 0 0 0 0 0 0 0 0 0 1011584.462 722957.7277 1010588.654 909036.9383 1694886.403 295182.3506 1026298.233 946056.0151 748280.7899 554592.16 0 0 0 0 0 626390.0137 0 0 0 401754.2463 0 0 0 0 0 0 0 385290.1651 546060.7906 0 837354.2582 0 932847.1215 0 0 0 661450.2455 0 506110.1589 0 0 0 0 877837.7416 1087379.87 1038225.014 1051261.222 791949.0176 657105.0636 793109.6761 510668.2165 C17987;C17992 Istamycin A1;Istamycin B1 M+NH4;M+NH4 Multiple NA;NA 435.2946 249 4;4 435.3111_28.5 0 0 0 0 0 0 4936124.276 6663848.75 7084633.048 5984909.414 7400729.521 8017753.197 6791155.595 6097765.973 6295052.956 5556012.593 5668523.954 5767960.778 7475925.589 6354991.113 6830767.407 6833014.679 4112801.225 10480340.1 0 0 7516178.311 10203027.64 6170617.238 25724728.81 6733059.698 8170142.294 5313725.63 6684889.994 7143463.784 29536890.88 6793241.679 5627210.174 5603145.26 7637885.833 6986098.257 6362737.777 5730515.044 6130205.009 0 0 0 0 0 0 0 0 0 0 9156002.409 2616678.131 0 11052078.66 6191124.013 3609955.967 5986637.796 6423593.819 13222081.58 3783909.651 7226856.217 13571804.38 11018373.64 4695639.04 9006779.932 6873246.368 19268013.14 13734749.72 0 0 10046587.81 13299778.81 14715843.37 6671263.379 8441525.083 7391309.746 5992084.93 4731557.341 15062684.04 6138025.783 10349227.05 1954364.134 5148483.43 6337646.398 6964729.883 5071264.766 2261430.764 8036991.574 0 0 0 0 0 0 0 0 0 0 4240412.291 7578024.001 2795454.856 4833520.6 9650879.878 18857907.7 20423316.38 5779879.753 5286948.031 5560484.075 8710680.273 11817582.46 11977204.78 6911504.046 11099540.01 19755425.01 7389980.598 9270788.87 0 0 6016005.928 6871368.136 5229888.905 2037473.566 6111690.918 7267679.868 7108315.542 0 3355464.606 5041347.541 8832419.01 15488187.13 4965186.852 2081912.705 4045722.57 5560060.715 7373200.367 10692146.31 0 0 0 0 0 0 0 0 0 0 8772257.135 5913905.186 5574646.913 5569033.344 7180049.55 4196929.675 22420113.26 28848711.68 8940372.501 5373229.118 10877149.5 7111141.434 0 0 0 8094600.133 8903095.197 0 0 7356246.097 5852666.344 7916004.624 6657729.873 7938706.708 8932570.008 7081247.571 7437870.749 11885591.85 6817136.117 6080470.414 6527880.744 7414830.769 7823848.278 4188326.082 3841465.4 0 0 0 0 0 0 - - - - - 435.3111 28.5 4 435.8121_29.2 0 0 0 0 0 0 2760600.457 2019206.067 1494227.297 2348145.074 3535781.269 3142729.808 4186176.16 1721710.719 2684924.017 2462892.042 3007686.761 2154973.444 2526766.133 2413434.989 3971792.702 5365782.702 1843542.404 2048101.437 0 0 2098573.476 4199351.768 2560394.701 9702510.271 3298691.109 3227742.03 2573587.578 3833198.784 2215791.874 13300253.59 3654239.882 3426834.292 1883958.465 4470696.319 2029997.077 2875350.344 3351527.801 2543818.537 0 0 0 0 0 0 0 0 0 0 3130299.8 773992.1154 0 4370633.728 2203045.023 1947565.175 3308819.46 2808233.923 5383130.422 1437665.513 3566815.297 5017410.063 2558404.196 3527881.186 3629055.731 2218020.266 4432448.345 4892065.716 0 0 3679832.365 4465313.568 4198484.413 2533835.366 3114784.811 7559565.418 2716945.397 5176981.686 4650390.819 5203615.308 4627320.529 10467808.58 2956918.151 2115071.105 2301241.382 2954295.566 2577566.552 3042170.22 0 0 0 0 0 0 0 0 0 0 2188553.648 6339541.893 1118238.779 1999529.764 3768417.64 5750733.076 5800032.556 2629903.609 5161352.528 2017380.88 3924388.941 4327023.12 3413045.413 4138847.029 4351597.766 5574593.147 6846107.661 3042732.488 0 0 3459250.955 2965876.967 2677303.984 1779151.237 2911204.86 5454182.91 1571611.961 2047188.947 2282832.467 2517267.037 4366280.047 5632612.51 1363815.838 2765010.244 1884596.071 3397421.225 3485369.825 4058551.317 0 0 0 0 0 0 0 0 0 0 3467372.548 2079541.678 2203409.538 2624137.8 3475988.91 1455752.295 10015812.72 10324074.85 3913544.199 2817632.495 4141276.662 3336925.835 0 7077686.537 2317338.817 2960710.928 5059920.539 0 0 3140486.78 1994859.913 3886187.46 2704468.814 2983275.747 4166692.639 1623916.151 3052557.514 4032595.953 3455883.42 3349922.293 2359427.026 2621271.484 3051600.033 1315647.891 1365602.344 0 0 0 0 0 0 - - - - - 435.8121 29.2 4 435.8614_108.9 0 0 0 0 0 0 347075.7314 383037.3982 123757.6575 0 0 0 0 0 0 0 250488.463 518669.8674 415986.1513 392283.8361 0 0 0 0 0 0 0 179910.9115 0 0 221571.6766 83374.30941 0 0 0 0 0 0 331937.0729 85946.32146 274017.6103 0 0 0 0 0 0 0 0 0 0 0 271928.4373 185400.2838 257979.5203 0 641076.8191 0 0 0 0 473425.7326 233690.8026 490314.9335 0 274524.6306 0 0 0 166491.163 0 0 108261.934 78573.92237 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183881.5799 167854.9709 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186627.7827 186838.3229 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196261.9263 329630.2225 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 435.8614 108.9 4 435.978_70.3 2710551.472 2070482.87 2222540.737 2471491.164 3204773.327 4003617.545 911924.0514 280574.1652 409609.1654 1672029.947 1677506.545 944563.4117 3745140.045 1457856.532 1279946.801 1203504.364 161937.9569 91004.05325 283654.8156 1260210.251 1620714.048 2348914.339 2180990.28 285108.2756 3014452.342 3757344.101 1020020.951 879715.185 1554513.023 348107.8055 603988.8016 445783.9412 1714213.626 926919.0366 1800519.484 967964.9087 2009487.883 1534433.099 566180.9592 1332194.458 1661725.43 1565273.583 2088452.99 1639530.848 3294679.367 3759172.614 2463015.671 2554037.162 2763149.91 2938657.184 4021890.195 4008619.126 2091102.451 2033903.685 682823.9451 1360662.107 1148844.492 375054.2413 1094356.151 2394571.1 1322444.758 1005252.298 1313666.537 1550826.482 1142568.82 1410619.001 521340.777 1246332.93 1461873.409 998827.4534 742181.0789 1614730.744 2189201.649 2160738.773 653339.3821 602130.4097 227073.7405 475929.4033 1266211.388 1173366.577 1400642.178 937724.8882 1695094.171 1608144.263 1694143.251 3585349.789 950732.5945 378356.9305 1148633.802 2164032.214 648099.067 222902.9595 3455415.867 3138701.078 3212500.139 3793175.147 3053807.008 2902280.409 3009175.785 2942162.173 1996428.992 1787154.129 722209.2188 193250.4407 3796721.389 1736180.939 696822.1147 949943.7787 2078304.194 795324.6447 1783162.165 252450.8109 2129301.572 1547193.579 432626.3664 712402.0482 511867.3377 309382.0549 865576.7364 1728512.369 1620582.834 1923027.415 266732.3406 2004951.45 765759.8292 831326.2575 601861.1009 398890.2288 1499683.864 3157345.799 2260900.394 1225120.509 2062368.74 770813.792 1784784.599 1815808.465 1163805.726 1463658.976 2429933.408 724839.3423 3389948.575 3623390.179 2784297.257 3048351.071 3466401.971 2721485.643 3075135.672 2846367.742 1735569.522 1692309.651 1967083.341 657909.9451 364942.395 688312.7103 1435348.393 701375.8711 1806200.764 1799516.903 1420723.996 1005366.382 2944327.722 2676255.978 1231309.94 4136359.314 1087775.687 1305449.603 873198.7288 1490970.257 1483206.062 1074701.222 528481.7225 630107.41 596581.5265 957184.45 1502137.262 1170648.131 530886.2329 664127.1144 2747367.153 1793792.263 1483045.546 1039023.068 918221.0465 1050014.7 1454173.335 2723859.471 2656355.869 3138457.137 2852475.424 2856932.408 2475851.582 - - - - - 435.978 70.3 4 436.0968_98.8 313351.315 0 0 0 1070512.863 1232051.091 307981.2802 399638.1751 401790.8498 663700.3244 695631.1792 240724.8843 505031.6005 587449.3265 402755.281 581787.0252 318783.2501 282283.9089 350678.4212 471875.1193 898746.0315 850278.8098 515651.5105 505834.8481 1115298.593 903832.053 241828.7733 474388.515 827419.3861 398071.4902 394461.3665 653497.4526 434479.5587 714946.0207 621453.9634 0 475144.9127 689831.2407 543713.2313 477143.2006 503652.073 775199.3059 1139635.371 782856.9822 1198268.082 704307.9047 0 0 0 0 1394433.583 0 475559.08 680892.7718 289664.1379 379663.2285 520366.0858 462785.4725 602469.6599 301462.2288 423462.4797 278641.7896 832634.2233 193224.8096 457046.8555 299379.705 407378.2584 688924.348 350967.6051 444875.1084 445121.8433 836162.6338 259944.7677 340584.9398 685290.339 911905.1691 592035.7185 512574.3908 719101.1423 536447.7686 501083.957 551363.0452 623746.2291 636799.3172 772428.371 0 524305.975 596993.7699 571832.903 1014563.131 662414.5621 752179.8639 824234.5756 1602971.528 458861.3215 494758.2023 0 838592.8052 161927.3377 27738.64516 651308.4909 407372.678 569134.0418 387385.1238 257576.48 559362.569 497596.882 843392.0789 744299.8974 0 420989.3603 559328.8565 812601.0525 962522.9783 568506.989 579953.3788 525621.8959 844909.5386 826285.1599 566445.7663 612946.0306 496378.8688 591581.4195 426141.8222 438654.7172 930315.6296 615211.5115 614576.5264 669370.8622 0 805534.5131 666584.6222 517589.5922 635497.7189 1071371.164 594623.0814 685070.5813 584701.6871 717779.2548 751053.1087 745278.7501 991699.7702 0 234893.9079 0 0 0 0 540041.5602 505297.4551 747445.597 230996.1965 393875.0556 448011.8481 623399.2576 461105.5881 785952.0589 432614.2746 635878.1364 533213.4696 788550.3005 1006191.034 525424.0196 482919.6415 373970.0388 770918.4568 689889.8138 492678.4604 492263.3879 1518052.383 608820.29 894344.9898 436133.654 642193.8978 1060728.722 952247.9305 1088053.283 542749.257 698036.6415 538371.3798 632386.1208 584147.2147 503884.758 783700.3154 591754.8438 559448.0944 406792.4145 0 0 0 407574.4255 C10365 Knipholone M_[+2] Unique NA 436.0968 98.8 2 436.1159_95.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1278658.564 2173488.546 0 263399.1074 0 0 0 0 0 0 0 0 0 0 0 0 0 0 804684.794 0 1455419.349 1412240.953 0 269890.8363 0 0 0 0 0 0 0 0 0 0 0 313248.5695 910481.6945 1182424.86 651605.9743 714185.9439 1909420.431 1317661.8 0 0 0 0 0 0 1252360.822 1404046.876 0 0 0 476344.8239 0 0 0 0 0 0 0 0 0 652049.7433 237124.0685 0 0 0 1189513.844 1184866.719 596537.631 629975.3872 0 0 0 1064426.168 0 0 837067.8908 0 687168.8765 0 0 797810.4571 820329.0086 1108914.438 1653525.673 1787208.991 959513.4764 779031.1484 0 0 0 0 0 0 793669.3323 659350.0748 743116.1427 0 118051.7632 0 963355.2233 1421038.089 1871926.068 0 0 0 1630067.788 1781578.143 0 0 0 0 0 619476.9779 589489.5712 0 1024568.798 0 416979.8675 0 2379370.536 1671942.611 0 393663.0024 2938392.518 1014034.635 0 1753065.519 866043.0197 1027731.393 1349398.274 995160.4184 1323551.333 0 0 0 0 C08337;C08550;C09956 Proacaciberin;Iresinin I;Ohioensin-A M+2Na-H;M+2H;M+ACN+Na Multiple NA;NA;NA 436.1159 95.7 4;4;4 436.2337_27.2 0 0 10754048.49 11482392.87 0 0 0 0 0 10838333.76 0 0 0 0 0 0 0 0 0 3957288.066 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5055630.072 0 0 0 0 0 0 0 0 0 9980288.002 10432874.09 0 0 11001222.59 9814928.998 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2642920.135 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10435075.69 10791628.44 0 0 9435174.844 11556224.21 0 0 0 0 0 0 0 0 0 0 0 0 0 7658394.756 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9477058.93 0 0 0 0 0 3616156.016 0 0 8897100.292 9554300.414 0 0 8136779.694 9047745.345 0 0 1927630.643 0 0 0 0 15768776.76 0 0 0 0 0 17817110.54 3947442.819 0 0 0 0 0 0 9388895.867 0 0 7687439.869 0 2695559.542 0 12497804.8 9555421.567 1591451.052 2777397.435 5233654.928 0 8078576.965 0 949131.8249 0 0 8711392.834 7954651.997 0 0 C17035;C17036;C17820;C17852 Nigakilactone M;Nigakilactone N;Gomisin H;Biondinin E M+ACN+H;M+ACN+H;M+NH4;M+NH4 Multiple NA;NA;NA;NA 436.2337 27.2 4;4;4;4 436.3009_30.2 0 0 0 0 921302.4606 808147.944 1535980.252 2229769.997 10456515.59 2214473.982 2953414.541 2144649.862 2479439.995 1588646.089 1424041.785 1789142.391 1978839.461 1650851.58 2505741.017 0 2436489.127 2268868.742 1068418.477 3983951.181 0 976979.8228 2887816.437 2958760.796 2674924.364 4001914.328 2975425.992 3271228.422 2963680.156 2398421.165 2201391.582 4707651.365 2419853.91 2236913.046 4695113.376 3715296.366 2045990.214 1833456.924 1506951.422 2447462.955 910919.09 781375.8997 0 0 0 0 0 0 0 0 1911490.886 1486142.509 182286.6718 2747193.748 2857926.909 1982227.071 2108423.257 2036557.169 3426844.205 3484344.557 1454119.353 3938921.365 3087146.302 1157490.836 2678598.705 2189250.818 3364904.392 4138508.237 0 0 2748565.774 2900014.17 2549205.178 1696560.759 2222903.233 3954189.44 1488992.698 3152238.496 3334331.758 4179681.552 3034146.587 4699619.394 2230019.121 2320790.647 2294061.381 7565839.149 1359901.362 3149827.223 0 0 0 0 0 0 0 0 0 0 1507016.432 3159489.854 2933354.379 1218122.767 2850407.146 4430406.85 4517552.626 1767069.332 4889942.135 1202067.127 2792284.865 3233268.901 4169692.403 2847444.563 2634381.419 4640839.877 7886889.956 1547680.034 0 0 4899540.919 3080000.941 1586682.576 2714434.382 1710363.625 6160320.249 2672212.295 1510055.575 1785551.633 3051770.119 2929866.027 3628859.948 1855959.072 1425405.407 1441074.863 2260079.598 2007998.685 3232666.148 0 0 0 0 0 0 0 0 0 0 3497884.124 2770207.417 1897199.338 1630309.11 2240296.056 1576241.502 6614139.684 2960610.011 3997999.888 1980844.624 3842058.053 1645439.167 0 4561458.617 3575096.562 3004210.769 3674162.609 0 0 3649630.094 1859399.181 3179982.152 2971495.535 3733578.251 4636362.807 3975746.507 3778673.373 6180455.122 4373888.753 1613930.201 1958309.665 2752767.809 3701035.092 2678786.135 1032150.628 0 0 0 0 0 0 C07463 Terfenadine M+H-2H2O Unique InChIKey=GUGOEEXESWIERI-UHFFFAOYSA-N 436.3009 30.2 4 436.3354_11.1 0 0 0 0 0 0 0 0 0 1793557.35 37164.43715 794211.5105 31514.96331 662983.6835 30133.13525 1137138.289 28023.67793 0 0 1003939.41 0 0 0 0 0 0 0 0 0 0 0 0 29698.56034 1262464.753 0 36850.0212 0 0 0 1404662.203 31633.78717 0 0 0 0 0 34477.54926 55911.90534 46856.59249 0 0 0 0 0 0 0 0 0 0 0 1706768.736 1458288.552 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120684.4174 0 0 0 118994.6616 0 0 0 0 0 116197.879 116532.4085 0 125001.717 0 0 0 0 0 0 0 0 0 0 0 0 2088615.814 0 0 0 0 1400664.134 112602.0156 0 0 116881.6774 111740.0296 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118879.687 0 0 125542.4885 0 0 0 0 0 0 0 0 0 1740184.849 120579.758 118029.4756 0 0 0 0 0 0 497177.6613 0 0 0 0 457698.3907 0 0 0 0 143959.866 120059.3639 - - - - - 436.3354 11.1 4 436.342_110 468805.0761 833159.371 10252431.4 7012545.947 1544062.276 0 1076696.115 1114082.411 370014.5563 453191.9202 190493.0929 25946.58866 749150.9641 1731378.525 1370570.845 1955355.93 845411.8206 2620489.04 1100315.863 514955.4763 1096950.069 0 1079177.682 1607619.257 553800.3754 18242.44592 1062837.074 732374.2556 2354147.405 707797.2125 1311743.919 1129462.948 1266629.894 1075747.144 1034151.525 680031.9611 1276772.595 1007483.232 1150984.972 457072.8954 922252.5398 22881.85765 895614.7691 2551358.476 0 16820.37743 7035770.753 8130325.075 5752076.235 658999.813 3740467.423 2717501.552 1019562.025 1932921.661 1225194.381 2288448.009 1077117.044 794678.7655 974056.9071 813299.1607 805074.7918 637698.3905 0 1874886.715 1981303.184 3215478.192 1955871.911 1668621.747 820594.3815 1032467.466 1457002.296 1260673.618 2581268.433 2050658.467 621146.3907 183642.8164 947842.2308 1920656.402 1637268.365 413252.7852 999848.4405 614206.5931 352451.0057 75931.89167 203345.4649 0 485407.9205 421129.7226 348174.5694 0 753403.8157 349637.9039 0 0 14301372.23 16152997.63 6765360.266 3922341.419 9244473.548 6314261.251 1760785.138 1723490.697 699757.417 842851.422 394652.6325 966165.2477 901479.6817 1047708.398 1293215.215 1045624.714 1002879.677 871361.6667 496382.3135 1011676.61 1297920.711 865207.365 1074464.889 764795.6931 576754.4171 861285.4244 1043509.923 1461113.559 639330.5807 713960.6126 389400.191 342274.935 749184.1065 448792.4109 259985.2151 470459.3445 617765.0513 536347.3091 420924.6376 690913.2108 403932.3377 604958.9797 711336.5962 516310.4352 418545.8038 488222.9528 693870.8321 328040.8773 16552362.91 13131291.04 2988870.822 2916462.655 12757275.22 11780778.99 4788822.156 2086651.148 400592.0688 2080908.028 1016826.98 1376061.786 492703.1478 234336.7809 592208.1286 138192.792 632298.6784 198127.4898 249374.9068 92224.57097 0 0 0 480938.5551 479605.371 1287330.48 1218200.288 170959.5191 347382.7184 750119.2427 511963.6774 372929.3399 341286.9613 468793.0126 228522.1809 211744.973 968676.7776 56520.40981 399228.0499 177903.5133 380274.747 323783.7342 183631.7759 310179.1457 108358.4531 9071295.37 11023315.98 3106643.495 956390.7967 C16258 Petromyzonol;5alpha-Cholan-3alpha7alpha12alpha24-tetrol M+ACN+H Unique NA 436.342 110 4 436.632_58.9 0 12580151.97 11081216.35 11289613.87 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3324799.213 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12534453.1 11593295.18 18129720.57 20308636.28 10631772.68 11272785.58 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10953154.69 12989406.42 19930486.04 20923152.13 11854651.66 12504525.06 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11633995.85 10377430.39 17368973.76 15811724.43 14994021.36 11055832.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1235532.419 0 0 0 0 0 0 0 0 12912074.08 11796405.08 20767441.34 0 - - - - - 436.632 58.9 4 436.6856_55.1 31915969.39 23493571.39 24645013.33 24392232.28 56994463.98 56164150.47 41149643.11 51931776.42 50108415.7 59744749.43 58437678.7 55397700.96 48508636.55 54961183.1 47616005.57 60986743.13 48899111.81 40901795.48 55635517.88 48985234.58 48620455.04 66660285.67 34933994.3 50963343.87 54603598.15 55708311.38 44899739.49 47375801.53 58246623.39 57412898.81 51818964.87 53064180.9 50127553.24 56782760.88 55234826.2 49634283.7 51301004.77 53903070.28 44177083.82 50617027.17 53641241.85 61084098.9 65125448.2 59958753 52989487.59 55657225.9 22985588.94 27308169.84 20272997.56 22229244.58 26194035.67 25613135.4 39288023.32 38947679.32 56744002.69 48880503.26 49978801.82 50026030.53 54170659.52 52521702.97 50886797.67 56277974.07 70035521.93 53701221.49 52715539.26 45464682.67 47478503.97 49830069.32 53393071.6 53607492.09 51259420.75 56068353.64 33753973.02 34245295.44 53043960.06 63414178.3 55481622.57 46589315.18 51722896.81 53659394.36 52924046.71 56214124.33 54451669.52 58224619.23 56412287.21 59280139.82 52686826.63 55508941.04 52607193.12 59414959.71 51090050.01 51751479.42 49950353.92 49132473.62 22057946.29 21185403.99 18216394.55 19683737.68 26832031.31 25069893.17 34606635.64 33343175.03 56641997.53 50198898.32 52462898.26 52898407.17 53789035.39 61683926.7 61142912.71 48437438.86 54481748.63 44928660.07 54972763.68 54544678.06 47360214.23 50341711.7 51124977.23 52749395.18 51746675.72 53502096.04 33753418.32 34288343.16 53500424.35 53152033.49 52989158.45 55034687.02 51862677.59 56602610.06 67334134.07 55894406.51 58869677.6 51238394.44 57684938.33 50147713.24 62527922.57 50919462.49 51853533.26 52054348.88 59688970.54 54123204.74 43947977.86 45327308.99 25493820.45 24547080.28 21709295.75 23109100.27 30677459.88 26427479.05 23953715.8 36656519.6 55862220.23 45370496.75 43888069.37 45461237.43 51348151.84 53090906.1 53028827.79 52299976.09 45952251.04 49345233.32 60740573.91 65393519.02 54957008.92 53295407.05 53901727.43 50707473.58 51181865.11 37130087.67 36518437.01 59240754.62 55720888.22 51711533.11 39495629.17 51610315.81 58868591.35 73682857.4 55249783.42 46375868.49 76470609.05 52017932.64 53132583.9 53541360.39 55708840.51 54582145.1 59657151.68 46229212.42 46323656.61 30532299.97 30055681.54 27329084.31 47442385.48 - - - - - 436.6856 55.1 4 436.8215_71.5 0 0 0 0 0 0 0 536357.6876 0 0 575608.6733 234972.7412 115615.1677 0 287249.2835 0 1543751.088 622465.3803 739443.0221 0 451163.4186 481545.3267 0 0 0 0 0 368488.2738 356654.9596 0 240148.8812 0 581121.0868 562875.1608 0 0 110220.4824 203986.7983 0 0 0 329792.7573 767746.3655 0 0 0 0 0 0 0 0 0 0 0 0 744032.6119 387760.3805 0 0 260733.3218 276150.1209 0 0 609158.2446 0 0 0 0 0 353065.7422 0 0 0 0 0 289470.9194 0 0 0 0 0 0 0 735104.5488 0 0 0 0 0 0 0 265558.8325 0 0 0 0 0 0 0 0 265522.1412 0 0 0 296340.2762 0 0 0 0 0 582784.0987 466784.1419 0 545778.132 0 423387.3976 354009.219 0 0 0 0 0 0 0 1059705.312 706293.7983 0 366779.5113 343623.5943 768375.4867 0 401765.688 0 0 0 0 354330.7448 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1365164.053 0 0 0 0 0 0 0 694715.802 0 0 0 914976.7341 0 0 725748.4903 0 0 329176.5235 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 436.8215 71.5 4 436.8582_58.5 2645771.704 15365145.82 9236423.27 9651035.383 5281917.523 6551708.987 5183013.459 4980692.301 4718484.424 6456357.365 5109579.223 5498114.031 4813346.799 2083567.253 4622990.873 5084168.116 5721725.611 4594226.394 5777818.689 5048906.495 5025607.473 5976622.164 4094404.929 4901868.181 5083741.802 7108667.59 5597774.611 5239052.03 3916710.714 4005400.62 5314199.949 4906141.591 2108669.223 5699476.443 5707520.586 3399750.583 955365.7626 5091393.335 5952222.993 5014696.572 6771915.058 5552322.005 5903445.717 4734156.138 4975425.914 7590086.191 9802772.104 10069824.53 15299916.87 16760389.39 10357696.75 8657481.801 4418498.924 5707076.322 6471441.593 5230633.577 7505379.142 7550119.032 6638173.988 3768171.737 6250813.749 5760505.925 6297957.407 3772994.924 4879537.805 3735385.839 5430060.565 5667410.431 3174497.81 4165287.545 5558613.305 5473907.52 4855317.89 4617220.806 4066964.137 3261125.491 6262362.641 0 4318947.731 4267693.631 4556576.174 5283117.698 3366869.646 5095893.278 3185176.501 3636907.025 6624290.275 6682997.731 5352870.186 4123029.313 5354525.245 4767633.669 3514141.214 8140020.721 10414226.65 9934721.243 12673926.49 13720869.29 14563448.36 11016021.64 4518052.903 5364835.359 5428951.051 4485174.296 2854922.554 5283500.822 4743318.348 5385346.733 4042524.54 4482575.583 8162839.062 4365730.166 6149568.617 3430148.622 4118551.486 3886387.269 2832504.825 5188591.621 4860079.5 4146761.968 4466437.59 5140127.302 3675775.881 3124758.626 4939091.464 4761493.288 4840161.992 6687749.893 4412699.605 4302261.599 4757131.58 3870525.416 3940881.813 3876710.309 4621950.353 3884511.555 5250475.937 4839877.461 4168222.507 4402750.882 5227914.118 5636779.146 10783283.62 10419458.33 13850788.16 12731365.75 12192808.63 11980333.55 5476351.62 4800187.735 4915163.289 3621921.408 5118227.486 3823749.88 4638623 4613439.764 4819276.015 3698780.444 5701445.823 4526185.138 4576209.171 5883150.561 4295837.746 4297512.367 4720342.039 4247603.384 4218631.623 5601952.478 4205775.815 4506775.336 5054270.356 5194447.353 4635740.931 5179464.083 3228558.175 4368009.933 6023790.084 5920243.248 2480524.642 3240404.484 2636322.915 4354999.563 5368215.169 4768284.32 5722991.223 4863368.953 4785534.12 9856820.015 12176297.94 14953004.43 3167395.567 - - - - - 436.8582 58.5 4 436.87_10.1 117443.5854 0 0 0 0 146855.5161 121682.9791 0 107088.4762 123951.5049 108711.4008 139097.4106 846706.6622 0 86064.84215 2436007.145 0 175689.9743 398585.0568 0 150901.8783 99325.73605 0 0 0 0 135783.8961 122370.1759 129174.0152 0 116392.5717 0 114748.7914 139209.4523 107095.7757 133679.2038 144661.9551 70070.91869 0 0 0 104374.1009 109307.064 121221.0244 192001.021 144291.3022 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325027.3171 0 0 0 0 0 0 0 0 0 1011364.467 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267788.087 0 0 257985.0049 0 0 0 0 0 0 0 0 0 0 165549.5733 130248.4532 210948.5604 381618.7804 152582.4391 239154.8808 146742.3864 111003.3367 260154.2644 0 0 0 1301036.512 0 0 167553.6004 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261502.6041 0 0 0 289479.094 0 0 0 0 0 0 0 238953.1722 184711.2822 0 48443.81117 150916.3986 0 695213.9398 243571.1637 0 0 0 0 0 0 0 0 202533.6995 0 0 0 0 0 - - - - - 436.87 10.1 4 436.8838_64.4 9466602.078 4151916.387 3660848.23 3773411.068 11268780.92 9595554.833 13396831.61 13889618.2 13521997.85 18614219.36 18144519.43 21324615.07 14059569.42 18203110.4 15156086.1 17692473.63 10574991.87 8867290.745 17842298.5 16412860.83 18538318.18 14774518.33 7588827.103 13771898.11 9932669.373 12145394.12 11912248.02 23125654.46 19263545.16 16478439.31 15537739.46 14914521.64 9314565.394 13296858.82 17107829.08 19670009.53 21497181.49 13070534.82 15057897.45 13786493.26 13163719.81 12296868.37 18053276.72 15389607.06 11332839.34 11543782.96 2937362.891 3330695.413 0 0 2489940.894 3293782.846 8198012.366 7956643.244 16066907.19 13525739.6 14249417.31 15294189.11 13292949.65 27223058.41 12573537.83 13596222.73 15399375.86 17343080.93 13768250.19 12529846.77 16329345.37 15276187.13 19581189.91 17260136.41 14406391.57 14084355.52 6272920.987 6912538.01 15426550.92 20216839.94 12642046.92 14452151.81 16074661.26 16859225.44 14920828.34 14626621.8 18237823.47 16533292.94 15139614.64 21220211.45 16064992.98 13298202.75 13974416.57 16687720.63 11321233.02 14344102.48 9285164.542 9206299.953 2069707.27 2504082.054 0 0 3968820.662 3567708.25 7604551.562 6546104.942 22324722.95 13549761.47 13372601.56 12566344.76 15913068.57 14288817.97 19071242.46 9684810.696 5178164.654 13962985.9 16786650.56 19295407.08 14106109.34 13905026.69 13583417.47 17089252.92 17046522.25 18191295.13 5612783.062 6300151.381 16540957.09 13679550.7 15014658.7 17880805.86 14325726.97 10678940.82 19234754.63 18489154.14 15689571.23 15118606.73 19541548.94 13964991.26 20070865.6 15004715.25 20573219.28 13420337.91 20448844.86 11422331.54 9679803.724 10150290.14 3408637.169 4129473.824 0 800069.5953 3919581.275 3089996.326 7858363.03 7624574.8 15696019.3 14916642.4 11515183.46 13016993.86 16126361.61 14303264.17 13199722.58 11648977.48 15167707.5 18569323.51 17250597.61 19929999.65 16874496.01 12921774.92 13324774.79 14474781.08 14369864.39 6798528.654 7375774.781 15410060.02 16075249.87 15694447.15 9376624.044 20159849.46 19976286.82 21422309.2 14607212.98 14361387.78 18313441.69 20090356.25 18645889.59 17162900.82 15408705.94 18580639.43 16654866.64 10854938.37 10733055.3 3962683.229 3428761.875 2626661.462 11015786.99 - - - - - 436.8838 64.4 4 436.9025_65.9 0 0 0 0 0 1340754.256 0 1168828.756 0 0 0 572705.4998 3204826.196 1907055.172 199188.3056 0 0 0 0 1042051.905 0 0 0 0 2485794.45 2616783.483 15308637.62 1676340.04 0 1854976.054 0 0 0 2280071.398 0 0 1190670.396 0 0 0 0 0 0 0 2348390.677 0 0 0 0 0 0 0 3444993.675 0 0 0 0 0 0 3504862.816 0 0 0 2742833.921 0 28256.62679 0 0 0 0 0 0 1027894.211 0 0 0 0 0 1478044.703 3484604.587 0 0 0 2677946.919 0 5174492.352 1409844.838 4991307.075 0 0 0 4626024.372 0 3174558.694 0 0 0 0 0 0 871096.2826 1277656.366 1778396.55 842211.5024 789138.7795 0 0 777020.9051 0 17825408.35 0 1830595.8 694347.6245 0 0 1109356.436 0 0 0 1098219.386 736198.9558 1182375.597 0 0 0 892949.2374 0 0 0 0 791245.8194 0 0 0 1388022.184 0 1183427.426 0 0 0 1112703.713 956521.4696 0 0 0 0 0 0 1757752.348 131470.0781 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4960224.025 0 4207222.79 0 0 2855984.003 2322871.617 3370934.724 0 0 0 0 205266.807 0 532050.9239 208670.1141 0 0 0 0 C18926 Phosdiphen M+Na Unique NA 436.9025 65.9 4 436.9489_62.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 701360.9855 0 0 0 0 0 0 1418003.204 0 0 1215017.937 0 0 0 796054.3407 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1568509.346 0 0 0 0 2233607.475 4598731.071 0 0 0 0 1074974.58 779556.3212 0 0 0 626942.2189 552148.3383 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2637306.476 936288.0347 0 0 0 0 0 0 0 0 2481206.275 0 0 0 0 0 0 0 0 0 809875.4046 0 0 0 0 0 0 0 0 652547.8147 552050.8091 395450.153 0 0 0 2051036.39 0 0 0 0 0 0 0 0 0 0 845063.0839 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3012439.537 0 0 0 0 0 0 0 0 610239.694 473632.5811 0 0 0 0 0 C11099 Fipronil M+H Unique NA 436.9489 62.4 3 436.9624_65.8 944585.0656 224733.3078 1549009.931 2303231.858 1786445.747 2273153.236 1479936.236 1806526.12 2263474.519 3259205.36 3363375.543 3971047.643 2311368.531 2579435.388 1734500.297 2874460.524 1013120.32 1022864.326 2443546.529 3109152.674 3670091.827 2403272.41 1927252.618 1828147.002 2171936.872 2261375.753 2211298.484 4237293.173 2803511.274 2846126.112 2135474.696 2297570.475 659584.7545 0 1531507.313 3437221.618 4543182.364 2056638.1 1908039.587 2238929.468 0 2174252.55 2773985.84 1821861.151 1686868.822 2421981.873 2889883.426 1980483.72 859218.0538 1715665.571 1993386.923 1862798.03 1577197.825 1830494.542 0 2464025.653 2329566.936 1648102.126 3041407.913 4680382.76 1222013.844 2761917.743 1449214.073 1557772.137 1538236.035 1224543.214 3539245.519 2760498.511 3005008.396 2750318.39 1461660.662 0 2235804.975 1530254.679 3199566.148 2950769.147 2663843.04 2650254.359 3314284.39 2807432.167 2064752.173 1945834.449 3201996.811 2342130.897 1676031.655 2186540.155 2730163.155 1862010.271 2758083.034 2349484.578 1070520.238 2681733.706 1917466.908 2492346.689 1321246.773 1478257.854 857834.226 1060610.003 2244165.265 2111679.644 1436391.227 1796022.944 4482471.528 2259826.891 0 2401774.792 2045674.304 1439270.174 2202892.043 2877852.416 0 4014010.461 1822554.547 2998267.008 2055816.267 2061586.34 1791597.966 2988517.594 3081845.725 2044598.837 1820858.004 1623716.895 2953048.125 0 1397861.282 2197548.389 2178735.334 2503553.48 2295787.285 0 1591305.618 431414.6188 0 1724285.207 3382289.1 1506820.213 3475275.486 2709347.224 3041655.01 0 1548495.879 2342281.239 2064847.371 1672621.896 1393955.009 756353.3109 1340955.103 1652268.672 1342868.539 955045.1188 1827709.441 0 2514905.439 2560197.129 2338241.014 2113681.508 0 0 2678059.54 2755706.104 1846866.67 3619833.814 0 2372863.204 2452592.724 1543198.639 2351443.023 1531542.043 1520429.101 2432666.105 3231989.793 2940461.779 2186553.386 3293671.563 0 3358671.119 1189271.316 2710535.226 3960754.835 2765065.529 3253334.729 2345366.816 1311689.66 3609363.339 2258482.338 2240659.975 2194168.023 2144268.549 2028974.611 598060.1397 2618631.644 C13748 9-Methyl-7-bromoeudistomin D;MBED M+2ACN+H Unique NA 436.9624 65.8 4 437.0785_79.1 0 0 0 0 2860502.936 2929611.308 471141.9727 715152.9655 1251153.152 1578897.535 1158893.496 1105073.981 0 1509411.241 761317.4651 0 1148536.812 635191.1135 1132036.922 1206126.256 1844148.41 2775937.921 0 1481215.968 2863340.814 3071206.809 0 834369.8667 1426945.349 1997766.322 1591739.932 0 1669315.628 1136825.208 1323412.191 730899.1173 1680998.876 2315719.417 1096012.037 1400826.416 1896153.728 2434042.532 1862235.149 2213953.03 2829906.153 3464642.916 0 0 0 419247.284 895888.4013 1217329.389 1616282.825 1650816.587 536693.2897 714685.7735 0 1185205.215 1382611.062 1319515.525 1148210.777 1420986.421 1574992.613 2596412.562 703650.6641 1241684.795 1144327.031 2343680.456 530721.3031 2307348.891 1360887.989 1364386.527 1238134.147 1882665.258 1437201.391 2067991.748 0 1286423.99 1488773.413 1204044.344 1380329.706 1717707.231 1713988.502 2625512.554 1603749.291 0 1593588.305 1611348.19 1750495.3 3125352.945 1923059.379 2446600.222 3691120.452 3738621.49 1086706.39 1496049.177 348529.3471 127920.2807 551262.0508 426006.1631 1003290.256 1185407.43 1534141.286 1219762.041 1188565.398 1522539.12 1679474.04 2043952.414 1640910.403 551680.8182 1883599.813 1074906.011 2346514.227 1671547.963 1205747.715 1787838.482 1332726.824 1785735.494 2006777.987 1597262.294 1263972.283 1157587.29 2418329.561 1963852.808 2019018.544 2025662.173 1420896.744 2396367.588 2100107.33 1968229.602 2655205.905 1808141.073 2247538.715 1495134.043 3830573.015 1703222.637 1928996.199 2827858.762 2797833.012 2735349.088 2496576.743 2505307.236 541803.8349 384564.7537 262376.631 321378.5172 0 0 985286.3794 1092031.958 1631170.295 892083.7319 1064549.719 1044686.026 1949097.178 1977621.092 2000991.53 2942333.009 1249478.157 1389070.43 1775490.349 2635769.127 1678501.568 506053.004 0 1956754.528 1495429.117 962941.8083 986593.3602 1973235.65 2262309.215 1843710.32 1301827.523 1291943.391 2630590.931 3762604.723 2864501.399 1870868.903 4175795.041 1424147.357 2257989.596 2034790.219 1914054.457 2161448.93 2425562.525 1586073.279 1805657.834 0 362459.3059 348590.1329 0 C18919;C18944 Furconazole-cis;Quinacetol sulfate;Quinacetol M+ACN+H;M+H-2H2O Multiple NA;NA 437.0785 79.1 4;4 437.0888_104.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 117225.5008 0 0 0 0 0 0 0 0 0 0 166236.5486 0 0 0 0 0 198460.5529 0 0 0 0 0 0 0 0 0 0 0 0 391907.7879 0 0 0 0 320253.7052 260976.8672 0 295509.4484 0 283326.6285 430458.0278 0 436765.5791 0 236500.7121 464880.5486 378625.5011 0 0 356041.2931 288566.5486 0 206364.4064 0 453202.3237 0 0 182283.6955 318836.3367 161025.8969 202446.5752 182668.452 321708.1394 444754.9621 444043.6628 652088.2523 654125.7337 529551.4822 529949.8826 0 0 0 0 0 0 416056.1489 0 307900.9153 191914.1973 216455.5819 0 351715.0298 302782.2599 360048.7494 407157.743 283318.8208 283170.1346 0 278119.475 0 0 0 241241.3721 398399.8519 339944.7488 201952.3358 2386052.833 783083.0025 342657.4319 0 0 0 250859.1331 313306.875 338646.9916 261857.3842 302453.0784 238779.223 493369.5868 371893.7383 520801.6693 384415.3293 546885.2167 417302.3985 0 0 0 0 C01865;C06721;C06801;C16698;C19770 Zopolrestat;cis-12-Dihydroxy-12-dihydrodibenzothiophene;Tetracenomycin C;N-Acetylmuramic acid 6-phosphate;N-Acetylmuramate 6-phosphate;MurNAc 6-phosphate;N-Acetyl-beta-muramate 6-phosphate M+NH4;2M+H;M+H-2H2O;M+ACN+Na;M+ACN+Na Multiple NA;NA;NA;NA;NA 437.0888 104.3 4;4;4;4;4 437.1006_98.5 2720584.125 1305958.522 1446644.298 1355403.424 9151663.996 8678245.765 3518970.901 4415327.187 4591156.372 6238152.376 6558035.043 3853373.22 4079064.28 5941293.006 4317625.022 6855846.84 4276880.283 4057935.018 4800322.261 3288907.573 5764023.267 7701972.368 5400643.506 5035268.173 7877964.626 8001280.025 3899234.551 5905918.977 6417219.42 4911442.131 4552003.675 6084893.773 4715672.306 5549700.674 6470717.111 3665608.419 4158824.328 5519316.779 4578910.566 5458465.265 5366377.109 6919068.383 7982266.455 6770643.616 7714543.884 7333657.342 1125481.527 1118727.425 822880.706 533683.2676 3114131.723 4425607.814 4907005.851 5100954.594 4943749.493 3461129.754 4563565.025 3404646.313 4481001.577 3971048.862 3538795.745 4594454.066 8218686.339 4236382.407 5426500.176 3212222.447 3350149.833 5358892.278 3700498.811 3992513.914 4973730.748 5870953.775 3339437.471 5643342.649 5116292.835 7599795.694 5086283.434 3119352.43 4867960.612 4700905.985 4297668.998 5278465.757 5902093.601 4891629.383 5773973.733 2974497.567 4451484.505 5321386.198 6311859.411 7502535.881 5575013.901 6037424.076 11845749.09 11307183.3 5121016.171 5275581.934 780073.0581 0 2198763.772 2068672.188 4691482.202 5561814.181 4585325.544 3754865.817 4180357.969 5947851.987 4653201.173 6721208.978 7233795.375 4806508.636 4133252.232 4475125.53 6107891.549 5943308.269 5056447.441 5471322.39 4775307.961 6851275.98 5920043.737 5424558.764 5547030.709 5875539.166 5776040.345 4464947.232 2999355.416 4883372.346 4757581.212 6564805.621 7438798.898 2810082.314 6341645.663 3743648.385 3961573.234 4697880.384 6599202.57 6154614.716 6508178.152 5563126.287 8276143.853 7407762.62 9004952.741 8856500.634 2075664.966 1747929.842 828834.8373 1474680.176 966053.6012 1326800.656 5590855.626 5447962.281 6421543.714 3864486.326 4969502.221 4757874.739 6595511.157 5509678.397 5461613.072 4497691.531 3956903.204 3514179.464 7042081.06 7933444.863 5657317.399 5834266.841 4195939.969 5316986.294 5424438.326 5184979.697 5368710.049 6291488.507 5720257.815 5310934.601 4147946.587 4802329.736 6526017.152 8439042.612 5302801.681 4518631.086 8386110.731 5846847.006 4964530.518 5312383.67 6470200.33 8274534.132 8713988.103 3820857.604 3692933.005 1611859.83 1750729.071 1086219.041 4295096.89 C10365 Knipholone M_[+3] Unique NA 437.1006 98.5 2 437.1093_99.4 0 0 0 0 237991.4149 197204.5055 0 0 0 0 0 0 0 75252.50266 0 0 0 0 0 0 79246.47435 126517.5605 0 0 140199.2681 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 673174.3543 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 113664.401 0 0 93570.11508 115718.0757 88096.40277 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134711.6303 108241.1561 123799.8297 303791.1029 205717.3263 0 0 0 0 0 0 94016.46361 91435.88772 0 123196.6781 0 120342.2604 0 0 0 0 0 129600.952 0 154106.6163 0 50726.11219 98456.39907 0 751742.7757 0 96656.44038 68804.15308 0 0 0 0 0 0 0 0 82034.85814 0 0 90586.90347 0 0 116416.1986 143321.4342 0 147735.5919 0 397579.6088 0 0 0 0 0 0 83576.26515 158149.7265 0 0 0 0 174083.7182 122930.6218 0 0 0 0 0 0 0 0 0 453356.951 0 157553.956 124739.9555 165012.9186 133674.1707 0 0 0 0 0 0 0 0 0 0 109379.2436 0 0 0 100836.9766 0 0 0 0 0 C10067;C10093 Irisxanthone;Swertianolin;Bellidifolin-8-O-glucoside M+H;M+H Multiple NA;NA 437.1093 99.4 3;3 437.1932_28.3 62676221.46 31037392.9 19609158.37 20087661.5 79544036.71 78340487.62 80066748.61 107736616.9 111959327.9 129809197.3 124830335.3 83075957.2 112515570.4 100975368.2 78719611.73 120923737.3 95815113.81 93085494.08 126349408.1 77018675.09 88471385.46 74057685.25 130586336.5 68931843.09 71875968.81 76256722.28 92621139.33 119576066.1 114203438.4 14012375.82 115759347.3 122469572 146951152.3 118671073.8 95388828.85 18818302.23 96858601.07 103141433.2 148234602.6 87263751.72 71146797.29 89363920.07 59575734.84 81430262.8 74926502.67 76433472.41 20136371.96 19558547.37 28601092.15 53197119.02 11761643.35 14888728.61 68719808.95 68980096.59 91040571.96 121149970.7 83532006 67378398.31 54777519.73 80728669.28 92064064.4 71354947.12 58145963.8 103103190.1 51867551.71 97823892.84 95549594.1 173817888.1 104220277.9 103934938.2 89456519.98 88367205.67 85903597.15 82749765.89 86198558.14 113578580.9 82314804.21 159862627.5 77963873.83 35604663.36 114503568.2 128909846.3 73626325.51 42429492.06 74054283.02 142148301.5 94004756.26 132248252.8 108996073.9 123604031.8 86842121.86 97749277.76 74908326.92 76458442.75 14845893.89 14301985.03 69493429.24 60036178.29 22094180.28 19496130.92 73404840.04 73613248.78 102317997 90865940.99 121601555.2 145725488.3 92863934.56 49528655.15 34950934.59 107317177.7 52218050.22 100914790.2 93122378.54 77170475.96 96391687.59 65803552.04 79795766.04 65558689.77 125749403.3 97721198.66 89642022.43 86859246.84 63922885.28 110919412.9 98017172.89 31825804.36 172149048.7 104242758.2 86323799.8 89004017.57 98416610.46 167669134.1 73321901.4 56153596.19 89038252.49 98584786.8 129614430.3 106572309 106710477.3 78732888.51 74446155.71 68783961.04 16631790.9 20393845.23 62871495.33 60297068.51 33876888.47 33625776.51 94798599 96835266.26 107357698.5 95347149.51 110904470.6 106319906.1 60739212.21 115940363.4 17720676.12 10468535.7 123260544.8 105439653.1 140381374.6 109207131.2 80973380.16 97132751.41 42079849.71 142055220.2 76504413.42 99033236.44 98405928.09 73415830.02 130462437.2 91707514.08 76136301.06 67033505.06 89278331.86 74056644.11 88005888.57 42650149.27 52537531.72 104121120 50261222.33 56453425.41 89469555.35 116187811.1 166497071.8 90032258.26 87949233.86 29308718.13 29661992.06 48875341.66 101120633.3 C02027;C03717;C08744;C08775;C08852;C08979;C09006;C09115;C11563;C15418;C16453;C17004;C17013 Deoxylimonate;Deoxylimonic acid;Oxidized Renilla luciferin;Dihydroeuparin;6-Hydroxytremetone;Obacunone;Bryophyllin A;Toxol;Eupatoriochromene;1-(7-Hydroxy-22-dimethyl-2H-1-benzopyran-6-yl)-ethanone;Isodomedin;1-Benzyl-78-dimethoxy-3-phenyl-3H-pyrazolo34-cisoquinoline;5-(alpha-Phenylethyl)semioxamazide;5-(alpha-Methylbenzyl)semioxamazide;4-(N-Nitrosomethylamino)-1-(3-pyridyl)-1-butanone;NNK;Kalihinol A;Nigakilactone B;Simalikalactone A;Quassin M+H-2H2O;M+ACN+H;2M+H;M+H-H2O;M+H-2H2O;2M+H;2M+H;M+2Na-H;M+ACN+H;2M+Na;2M+Na;M+2Na-H;M+2Na-H Multiple NA;NA;NA;InChIKey=MAYJEFRPIKEYBL-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA;InChIKey=FLAQQSHRLBFIEZ-UHFFFAOYSA-N;NA;NA 437.1932 28.3 4;4;4;4;4;4;4;4;4;4;4;4;4 437.3453_104.1 0 0 978450.457 868928.0524 0 0 0 0 0 0 0 0 706295.5826 0 0 0 0 0 0 0 0 119880.0631 88491.50116 94888.22793 0 0 0 121726.7971 821719.4123 0 288710.1137 90143.03262 0 89326.73125 1013648.425 0 98364.01547 0 522687.717 99920.90329 82674.46667 0 96241.63193 0 0 0 2129787.138 1802881.708 215437.4048 0 1504128.012 1422659.878 0 387418.8162 177898.0591 314506.8734 327823.0678 403832.8383 325430.4056 288361.0218 416946.1954 239946.9125 0 527870.6468 210070.2176 1019808.857 563877.6537 286876.0901 262746.3586 256090.0312 268846.177 397053.9917 689672.6586 290419.8875 90553.36447 0 64564.88184 375134.5051 110157.2398 89012.89078 74186.44416 225535.125 73755.17687 0 172592.4368 0 363477.7641 170069.0876 231215.1112 0 125964.9284 285796.5606 0 0 3855848.683 5252853.028 2459344.76 658738.9872 2100323.473 4923121.595 199678.4021 286261.5344 124411.1114 256936.2577 60835.30928 136043.9769 155345.646 210688.2549 554718.6259 158695.2014 83305.60714 236023.9514 421602.5372 506260.6522 154389.9767 267549.7733 261259.1842 149990.2656 198057.4196 237027.2087 236240.5115 405925.0318 54983.128 175425.2763 80299.2835 37478.7701 152278.8603 45666.67426 0 0 49130.71683 67137.85287 41342.5983 234549.4114 36653.79554 125952.7805 158626.9229 382821.1461 144143.142 79809.60932 117879.5934 221893.5176 3732071.206 5222113.436 874909.4506 821697.7885 3440802.639 4853809.069 1206969.604 279725.2684 252588.5371 301903.7099 139580.9404 512784.4883 157089.2677 309503.6375 376334.4654 0 0 0 0 260576.3344 0 0 0 0 56830.07406 259561.8405 172336.4988 0 0 0 297783.7025 0 0 0 0 0 0 0 0 0 0 0 0 190310.9172 0 1825676.58 3546505.982 974278.1447 240253.9071 C13309 2-Phytyl-14-naphthoquinone;Demethylphylloquinone M+H Unique InChIKey=UDYIPZFWVJJQJF-NCELDCMTSA-N 437.3453 104.1 3 437.3599_26.7 2918037.617 8693313.967 0 0 4061771.774 3966568.274 3803317.836 3868813.692 3397335.462 4062718.186 3542849.288 3222085.095 2801663.381 3693623.391 4186391.666 3944425.53 4061425.822 4039135.904 3743982.019 3257417.544 2112840.802 2541789.102 4950723.7 3297416.827 4131968.729 3728902.173 3978598.34 2402231.377 4568814.669 0 3764392.323 3866591.223 4287164.033 3805488.288 3276246.916 0 3364462.447 2298047.178 4463581.677 3728327.72 3782322.345 3148909.779 3767718.492 3603089.409 4481773.227 4048908.411 0 0 6637204.336 3789650.5 0 0 4216035.702 4101719.161 951689.3479 3948899.652 3040963.753 3624249.841 3204659.875 3661269.746 3648133.063 3673797.93 1719552.441 3104629.022 1398252.578 4632118.544 4052105.048 4026845.682 4685808.862 4570601.991 3035301.015 4279329.466 6180711.901 5430658.124 5075151.247 4972946.549 4457430.513 4552373.624 2211378.399 0 4520068.971 4720651.967 3667352.767 0 4938379.364 3328918.849 4931408.477 5093461.405 4796407.4 5245248.683 5807037.753 5065412.305 5535462.862 5378289.259 0 0 7894134.371 2338250.868 0 0 5756931.056 5723949.188 4200316.874 3704084.43 3582915.769 4752915.758 3429805.66 2264249.313 3496219.625 4339502.043 0 5144217.828 4739485.914 5892470.042 3022353.512 696412.5768 5058970.265 3192066.986 3824087.494 5279342.278 6947544.139 6268124.782 0 6032681.608 4098593.418 0 4161655.913 3800897.954 3377064.243 3844580.256 5065790.988 3652346.211 2876423.084 3270415.304 4517699.482 4264454.206 5252320.957 5972833.423 3166806.296 4179808.816 5308938.005 5117228.63 0 0 0 0 0 0 5794289.75 5664179.353 3565882.188 5647326.121 4334492.552 5851629.841 4551779.332 5347972.879 0 0 2764061.016 4720124.461 4292017.195 4255239.291 4265935.431 1155137.978 1532173.48 3590962.353 3025379.209 5041295.32 5367764.756 4760068.379 4485436.608 3236223.707 4379252.869 3303795.889 2571982.05 1819927.966 4426844.518 1990781.504 0 3536361.469 972681.2754 1642794.342 3572374.453 4799732.006 4266842.946 5242159.595 5024085.354 0 0 0 2862709.973 C05446 3alpha7alpha12alpha26-Tetrahydroxy-5beta-cholestane;5beta-Cholestane-3alpha7alpha12alpha26-tetraol;5beta-Cholestane-3alpha7alpha12alpha26-tetrol M+H Unique InChIKey=XJZGNVBLVFOSKJ-XZULNKEGSA-N 437.3599 26.7 3 437.8594_109.6 0 0 0 0 0 0 326076.22 0 0 0 0 0 0 0 0 0 0 110890.6816 181233.2335 0 0 0 43724.63484 0 179926.3285 0 0 0 0 0 0 0 0 2001216.601 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30460.88477 263688.1062 0 0 286253.2913 309214.4372 0 288907.508 238302.0443 0 0 0 301684.3262 185543.0301 0 0 0 242290.2277 125406.6196 726147.0636 0 144102.0438 150778.736 604431.6839 426725.1354 475272.3809 0 0 396224.734 158204.8273 0 0 0 166151.9314 0 0 0 0 0 0 125561.6204 0 127610.6939 0 428444.0893 78935.19545 0 0 41318.70441 0 0 0 179826.4932 264870.2401 0 0 0 1416258.679 0 0 0 0 36318.52855 0 0 0 0 0 0 0 0 0 225534.1157 148556.0687 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31710.55223 0 1681182.988 0 0 0 0 923176.0713 83640.56891 77218.55425 0 164793.7997 0 132552.4551 0 0 0 0 0 0 0 0 0 0 0 0 129504.5936 83193.80423 0 0 0 0 135259.9739 0 0 0 1459174.261 0 0 0 0 0 0 0 0 0 0 2101456.91 0 0 0 C14197;C14198;C14203;C14728;C14730 223366-Hexachloro-4-biphenylol;4-Hydroxy-PCB 136;223466-Hexachloro-4-biphenylol;223355-Hexachloro-6-biphenylol;223345-Hexachloro-4-biphenylol;223455-Hexachloro-4-biphenylol M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple NA;NA;NA;NA;NA 437.8594 109.6 4;4;4;4;4 437.8751_15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 64195.56374 46416.49441 63531.13454 71394.63211 46451.34394 78463.80678 51918.14419 116067.5073 38518.67533 81720.47789 0 90987.46114 0 90946.80336 84447.89375 0 82968.37273 0 47715.4315 70331.7214 0 0 67418.08936 70610.51765 72254.07788 0 0 63639.5553 45937.04934 0 22780.5917 0 0 0 0 0 74941.22444 85806.56202 77850.13741 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 54013.48013 0 0 0 0 0 0 0 0 0 0 0 0 0 92713.61963 0 0 0 0 0 0 0 0 0 0 0 0 0 61788.52896 45029.70747 56617.7631 70104.17682 0 0 54168.62288 0 0 0 0 0 0 0 0 0 0 0 50238.89248 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 437.8751 15 4 438.1966_27.1 14651645.7 4752580.316 4107625.728 1988573.614 18267132.14 19003724.51 19193392.41 25603489.7 28576581.01 33934331.38 31442595.89 18006547.6 29528392.53 25189982.99 17511692.87 31142049.66 22903800.38 22239270.82 33716952.72 18745856.68 20624800.44 17479572.86 33070882.71 16267872.11 17493431.39 18254280.16 22181910.54 31724233.98 28875105.59 0 27351026.77 28809929.84 35912474.11 27660747.09 26568197.3 0 24233344.51 25636932.78 37757680.68 21129446.94 17017819.23 21630803.4 13550129.48 19290776.62 18906466.81 18272359.93 4532675.206 6396062.103 4397578.53 11534063.14 4304840.119 4001855.974 17594231.4 17314430.46 22859257.69 32198119.33 20692142.59 18093381 11623265.36 19026947.42 22190075.21 17901502.54 15295802.47 26247732.16 9552803.541 24972694.88 23189953.18 44807114.93 25466268.16 26241250.68 20639798.47 21588832.89 21954109.18 21295194.48 21817090.22 29270714.88 19868739.88 42447081.26 18617138.06 0 28126179.42 30372166.86 17403851.97 6509205.524 18752459.4 32250141.4 21572259.6 32855493.98 26639117.26 31333520.92 22613844.33 22958516.06 18941258.52 19227174.43 3724411.688 1938604.067 17479437.18 14596508.34 1845858.968 3749428.634 20016827.13 19522104.46 24472713.91 22974429.61 31172421.32 36674536.82 22420346.72 12260692.75 8005279.962 25452368.35 12722159.46 25407275.93 23527855.71 18256801.76 22354466.02 14665298.88 19390583.32 17080622.16 30931332.21 23379373.99 23721297.94 22494847.82 13739307.71 0 25694356.53 8247527.178 43267663.65 24157765.71 22555733.13 22390625.43 26419537.52 41137233.9 17220442.7 15358427.59 0 25798793.59 32587446.59 26184573.11 26750237.03 21044628.16 19859288.87 19942986.83 3480687.783 5900219.719 15603338.4 13289562.07 7029125.739 4149296.558 24747830.78 24859315.6 26990029.34 24261570.57 26676087.85 25937947.36 14308802.48 28645144.71 0 0 29431294.01 26377660.81 35320719 26988538.79 19871787.87 24059311.51 9178282.546 34731178.18 17438080.95 25022717.64 24929642.89 17358635.25 32566689.16 21257658.72 19694278.29 14692150.69 21250313.59 15829821.31 22151801.01 8689752.577 12552068.42 25128800.11 10832163.85 12981438.78 22714694.18 29446452.98 42330221.27 22529389.88 22590701.13 2694003.627 4123580.744 13568707.21 26261701.72 C11092 Azocyclotin M+H Unique NA 438.1966 27.1 2 438.2484_35.2 0 0 0 0 0 0 28881661.38 32075618.19 56167795.31 13967988.57 0 0 0 0 22878067.41 0 15117888.04 12663221.93 0 26764107.22 0 23998372.41 6051776.441 47907278.55 0 0 6143199.989 0 28928447.87 712849.4214 29259753.5 31064287.48 19164028.83 50650246.07 21643289.12 25404950.87 103169185.6 19505177.97 0 33232327.99 0 47727878.86 22544737.33 40551808.29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25195008.78 0 18866216.73 0 0 18600023.53 0 22469772.32 19038718.99 0 52079525.48 13739429.05 34984558.44 0 0 18926313.43 67161960.23 18178826.58 27807753.08 18649957.13 52437277.97 45647489.61 106654574.3 12326993.3 37638738.6 32734968.13 0 42693077.88 47426814.69 22100455.13 36944735.98 37925621.46 30002859.37 0 0 0 0 0 0 0 0 0 0 50122736.33 46016530.53 55902245.28 6594687.764 30028219.46 10134109.97 18199112.05 70095395.77 0 24758125.06 22987825.7 15963331.58 0 14812252.87 24057126.04 0 19738233.75 28397597.37 0 0 52862874.64 93080513.42 0 8492091.133 0 36538007.54 91693975.46 0 13270625.04 22726391.54 26406432.73 17579152.13 73274560.25 34194744.19 7635861.931 23850632.98 0 27911704.88 0 0 0 0 0 0 0 0 0 0 32783005.46 47369810.53 26980487.42 26558317.33 12511649.45 29917823.94 1312187.342 0 35221543.12 40277823.11 27017220.46 68368261.49 0 0 0 3555428.285 0 0 0 37808324.53 0 0 14300421.78 0 0 55344973.75 0 0 0 0 0 0 0 12269805.5 36795712.58 0 0 0 0 0 0 - - - - - 438.2484 35.2 4 438.3475_10.4 0 0 7361767.882 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7994771.312 0 0 0 0 0 0 0 0 0 0 0 9476379.451 7800009.017 0 7207109.588 8664238.563 14226821.22 1030998.17 769809.8216 650549.4751 725468.2999 689293.0057 4127666.783 9906868.965 573499.9411 641124.7466 525012.0757 557275.648 589231.2028 566575.5429 628056.2615 590904.6634 593409.4665 583003.9612 524776.6404 462165.1008 510184.5356 610050.5491 612506.1508 603387.2035 443656.3947 573145.975 554572.819 503162.5477 467042.961 511222.6464 446046.9366 540184.4328 529724.8465 553738.0202 491252.1274 557796.5332 571349.3074 488281.3333 448894.117 520036.2191 516504.6907 522841.5173 503585.8431 4081627.403 20956183.07 15187660.46 13735744.52 12770580.16 14494621.81 1638204.181 1044669.192 1049816.179 910996.4968 888827.8806 897701.2638 1021309.507 703147.2998 1465008.355 839058.4838 778992.994 849335.4942 836886.7842 795265.1039 859301.8832 847406.567 802396.1448 827272.8921 851306.297 638176.0058 834045.0752 813338.394 796461.4734 680312.9149 713703.1275 820138.6708 704632.5579 741889.6362 653972.1123 699201.9837 615934.2399 673407.154 721772.3935 0 598343.8442 577011.1494 650546.2654 621197.8418 566928.1449 568948.7743 659818.7919 726046.8835 18069348.01 3050683.007 5876375.866 10909392.7 5610188.748 5161665.724 654161.716 286802.4471 262812.3859 287491.7344 998711.1369 267332.9352 259870.472 257344.2185 3570752.636 0 228128.5393 187759.7117 211210.8955 189462.4139 15823595.12 19688089.78 18753964.01 170908.2288 194811.6131 219717.4868 215802.7042 155503.0594 150059.8995 208956.9334 199316.1381 149805.9388 131503.772 93809.05849 45491.21205 116324.6423 101270.0649 411598.644 117474.992 114182.7289 190882.2631 106876.3811 118196.3278 144238.7121 151682.9658 6119700.705 11256530.53 6124571.118 268391.995 - - - - - 438.3475 10.4 4 438.3633_25.6 0 0 0 0 1005318.109 1132306.553 772854.6584 1519889.038 0 892923.2353 0 0 0 0 0 1202588.572 1287422.645 492686.3641 1950280.353 0 0 0 536497.8021 1233482.795 786201.423 1438864.357 0 0 0 0 0 0 0 341469.2343 0 0 970156.1774 0 545928.9317 0 537963.6317 0 713692.5451 0 1174794.036 1472665.395 0 0 0 0 0 0 964901.1976 971818.0852 761739.1577 631946.035 655303.5995 598239.0525 0 400939.6956 575641.9592 1727023.335 470237.688 408666.9336 170888.1018 487753.3898 655804.4889 1413983.919 377828.5316 780271.6171 437527.2417 811721.9011 1434898.749 1553784.795 832585.2039 720159.7931 817065.1211 3649610.111 369634.2562 1573397.072 380639.1444 816280.8337 290577.6077 215184.9114 1115156.043 2052889.354 861118.8255 607322.9159 826210.2476 628081.5173 627773.5542 592366.4834 1345089.454 901896.3776 0 0 0 0 0 0 1046096.942 1029162.4 525175.4292 2806678.628 337602.5575 1287150.131 0 0 0 185350.9265 2541338.48 918829.7527 798681.0038 2408129.217 397103.7456 318567.1797 1310071.229 540378.0842 706210.6724 2211003.96 1293326.309 1171460.543 0 957380.409 214395.4592 267496.1515 527324.9414 0 0 0 671589.202 0 0 0 160739.1194 657542.5786 1749988.805 615134.2895 0 433585.9746 1096370.593 768752.2899 0 0 0 0 0 0 1505420.413 1566878.648 0 1687888.654 665896.9915 3021751.826 1319905.026 1097637.131 0 0 0 514503.34 277505.7565 191919.8974 0 0 0 870170.0181 2084949.809 1773761.131 1448935.947 0 1714028.168 0 270485.1093 748421.5704 0 0 0 0 0 0 0 0 430592.0095 504253.8903 397677.2232 1328173.402 996206.1581 0 0 0 0 - - - - - 438.3633 25.6 4 438.3784_12 1341307.023 7411834.816 0 0 0 0 0 0 0 0 0 0 233155.012 0 0 949320.3668 0 0 0 3113.72427 0 0 909179.196 0 293209.4482 541074.7227 1174588.787 0 0 0 0 0 0 1062366.646 3778147.426 0 0 0 0 0 0 974423.1657 0 49443.95839 245647.9628 197850.8804 0 0 0 0 0 102107.7408 0 176676.7321 195932.9811 0 1318252.025 0 0 2012483.555 0 29347.10451 0 2312221.396 0 17812.01169 48088.96511 202677.7766 127699.6733 205807.6389 176951.2502 185062.4176 1043651.252 341692.7913 175739.9056 201252.7697 0 737651.4654 120666.1451 59724.00385 0 0 0 126204.4822 0 308200.2442 880909.0737 1581686.396 215540.1513 188904.7833 191659.2931 244843.8535 2114425.738 1323497.188 4419352.099 0 0 354409.8283 385072.5192 338500.1725 378322.391 429771.5943 382091.1597 372757.9123 344374.8977 372301.6141 696436.584 239556.0475 243926.7125 169430.3707 260537.5978 327509.1023 246643.6368 118983.572 677486.1501 834713.0647 254124.9306 284535.433 379716.6858 350257.7873 398204.4714 429678.1575 411778.2072 160453.181 216857.256 355969.2249 274378.0367 240226.4339 294004.2998 5494833.394 358967.3668 156559.6788 412458.5723 0 390670.5627 335668.0397 311385.3583 342314.7524 328616.7366 284051.0131 323465.0126 1084387.979 0 219236.7192 266812.3776 0 46950.1983 0 78450.00989 0 50214.52114 0 66905.94729 114443.5975 34620.60153 119196.9287 0 0 3109374.121 0 0 0 0 0 0 0 0 799906.5666 67746.42908 0 2284610.965 3698340.382 0 22977.4886 0 0 0 0 0 37493.42252 0 0 0 0 3124764.518 963092.7039 0 0 0 0 0 - - - - - 438.3784 12 4 438.631_58.6 0 13788635.13 9350685.949 10014350.25 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9302261.489 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15362568.65 11357739.2 13816184.29 18800007.52 11316736.33 11882415.46 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12604210.25 11083134.06 19124513.61 18811733.89 12448539.41 12730133.68 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11522827.1 11195905.21 17080655.04 17833758.59 14650398.32 12515850.11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8156325.566 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12739764.36 11718367.05 19068824.23 0 - - - - - 438.631 58.6 4 438.6833_55 8102970.624 0 0 11137001.66 0 0 0 5659518.517 10845049.98 0 0 0 9983585.628 11208608.76 9528720.854 0 9847826.893 2779492.024 0 0 10009187.83 13098590.86 8098035.962 10130430.02 12016521.42 11799896.58 9338165.513 10701746.23 10525067.39 0 0 0 5815275.784 0 12863419.31 0 0 0 0 0 11283901.17 12012621.7 0 0 11237456.28 12219732.99 11013554.56 5586805.847 0 5588643.005 0 0 9438997.49 8643287.146 0 0 7833650.152 0 10824009.63 0 0 11683005.74 14021012.41 9843788.403 9918084.143 0 8749978.757 0 0 10539327.55 10653568.79 6706716.493 6972399.576 8186396.114 8123965.257 13131186.66 12704411.8 0 6592717.244 11118773.99 0 0 12515004.64 12634578.81 0 13329168.95 11152421.91 10719863.77 0 0 10357927.41 0 12194245.49 11825533.8 4914743.102 0 4246399.538 0 4736929.227 7518550.446 5966589.688 6240723.551 0 9592662.776 0 0 0 12971739.16 0 0 11190572.71 0 13659331.51 10897433.96 8892849.125 5965976.334 0 7291743.664 11413895.8 0 6484347.16 6087545.932 11543176.85 0 0 8556813.194 0 0 14415114.05 11631278.42 12651332.36 0 0 9803480.687 13106862.56 9914448.027 10095039.57 0 11409138.57 11316314.5 10162086.4 9387728.894 4264153.701 0 3133429.122 3897122.381 6396244.036 3831026.867 6147203.683 6449061.258 11396066.91 8488764.255 8007739.475 8621800.064 10341594.45 0 0 0 0 0 11817900.05 13548160.25 11036039.81 10445851.72 10525027.06 11221507.83 0 6891074.02 5884831.014 0 11633490.74 10811482.64 6975764.898 10454670.45 14278165.49 0 0 8243293.082 0 0 0 11436458.45 0 0 11948318.33 9420095.957 9794392.343 4174993.535 2941795.253 0 10795138.59 - - - - - 438.6833 55 4 438.712_54.7 0 12194854.4 0 2524990.317 0 0 0 0 0 0 0 0 3505318.317 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11326808.52 0 0 9996005.961 0 0 0 0 0 0 0 0 2462679.686 3398301.147 9883150.082 8808306.556 0 0 8797247.392 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11544838.32 0 0 0 0 0 0 5769701.122 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10357334.42 0 0 0 0 1556034.667 0 3313694.708 0 2788863.147 8539867.885 0 0 12389565.99 0 0 0 0 0 0 0 6801306.679 0 0 0 0 0 0 9550232.311 0 0 0 0 0 0 0 4331439.067 0 0 0 0 0 10864366.17 0 0 0 0 5563274.692 10525212.02 9885148.967 0 0 0 2756677.653 0 9980174.331 9096924.202 7836915.537 8461355.005 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5046154.537 0 0 0 - - - - - 438.712 54.7 4 438.727_55.6 30069181.61 27026639.22 24938954.45 25587842.72 49848319.02 51898797.56 46543652.34 48431983.55 47354017.13 58753819.5 48268918.53 53497476.56 41113578.55 44893168.63 46699154.39 54919719.12 42803094.99 47021053.13 56758023.1 48780351.01 45206666.96 53921614.63 36799544.86 47524574.06 49066732.79 41809460.1 45442187.76 44381492.64 46296408.04 55140193.62 53329359.97 48868022.47 48770177.4 54417258.62 45958924.2 54401912.45 50680599.61 52132217.72 49625226.85 53024209.05 45581202.34 46534979.63 62743050.37 56089455.98 41926282.59 45548140.72 29453450.83 32284638.65 31651070.52 26512495.64 30660952.97 35808680.21 36091718.43 35022508.06 55362095.9 52206012.11 45990109.26 52276312.75 51250701.57 55404971.76 54889104.58 52644572.56 56052451.06 62875467.21 48106927.67 47952696.56 43660499.72 47743213.6 50848502.6 47849443.85 45238331.78 52860978.49 34210764.89 30941366.44 47326311.99 49459852.28 51333209.39 49625106.94 51001735.52 49796599.65 55075308.79 54030463.29 44399774.48 47239519.62 52310509.41 46885803.58 49300352.48 45731176.2 48311699.76 53226564.79 47576091.88 52492390.64 43361008.92 40257512.36 23907154.68 28274781.22 23374760.31 31790274.3 25507853.7 28768165.37 34152062.92 31615360.56 49594532.54 49645573.81 52987400.19 53358556.6 55673768.83 56788645.91 57349877.05 44073125.48 45833180.76 49355531.97 52363267.6 46155041.28 45844941.59 51687277.37 52983332.65 49751494.77 46431760.18 59504591.87 30489016.46 33746119.99 50210502.43 52581652.78 51822908.58 48319295.86 50115136.27 55497784.43 51434518.75 45278180.15 53007824.95 47365755.66 57296370.92 48320516.58 50039838.8 48120656.18 44985525.15 43712477.71 50006440.54 52067222.93 42582678.88 42756371.56 24048019.76 26264626.22 30705403.02 30077083.09 28280180.3 29772861.88 34178789.38 32246684.85 51425333.24 39812394.32 42274026.54 42040583.76 48711727.05 52282142.94 57365155.37 54468743.91 50490041.93 50825895.57 53885146.04 55763344.52 46409823.04 44948200.55 47366890.49 47821513.61 54240733.61 34063541.8 34907253.11 56429361.48 51557872.28 48254353.27 38493471.2 47447457.96 47930560.34 65276597.4 54804156.79 42867857.09 68298658.34 50944246.93 51837424.55 43918250.02 54708796.75 53324871.25 52433649.77 40772892.2 43584161.64 31925775.48 34936523.05 33926655.43 40562802.14 - - - - - 438.727 55.6 4 438.8545_67.6 1320730.87 8864023.422 6220572.849 6907452.721 1662265.434 893971.0105 0 0 0 0 0 0 0 0 0 2268680.623 0 0 0 0 1074144.04 0 1492899.562 2405232.871 1801665.876 0 0 0 0 0 0 0 0 1909171.564 0 0 0 1469049.303 0 0 2197320.493 1398072.164 1730546.983 0 2023416.929 1476523.539 5171853.564 6015941.114 5439922.255 8801715.756 7056115.928 5433035.963 702769.4754 2365086.429 1914801.068 388626.9919 1031946.082 2847454.422 2058915.831 0 3269303.823 0 3141563.413 0 1028591.929 1923012.14 0 0 0 1324884.537 0 0 0 0 0 0 2639257.741 1064832.159 0 0 0 0 0 0 1107781.85 566118.4417 0 0 0 0 0 0 311503.1721 698932.7934 4563580.737 5816269.661 6210179.022 6526086.316 8305711.642 7506932.604 1517062.237 328469.5581 0 0 0 0 0 0 0 0 710147.8906 0 0 1364645.913 0 2362633.869 0 1329008.161 1293588.537 0 1194351.416 1207973.685 0 424500.9116 2279335.954 0 784577.1066 1309312.914 0 0 1990649.461 0 0 0 0 2309077.432 946730.0641 0 0 1443008.056 625886.5401 0 5736356.896 4393249.087 5807000.377 7140757.466 7195983.284 5459181.774 941401.7056 967141.1156 0 0 1098123.918 1507370.946 0 1217261.816 0 0 0 0 0 0 0 0 0 0 699979.5067 883009.6149 1057794.225 1688714.026 1483252.47 0 1139631.477 0 0 0 2038728.762 0 0 0 0 0 1200960.603 806509.7686 0 526813.9596 493312.7253 5333392.528 5919447.706 5022645.966 1073283.603 C12834 25-Dichloro-carboxymethylenebut-2-en-4-olide 2M+Na Unique NA 438.8545 67.6 4 438.8798_62.2 4724855.097 0 2898820.621 0 5814067.558 6144612.83 8032400.647 8505081.167 8062647.494 10304255.75 7935120.494 9919853.659 8893138.42 9332411.776 8301531.215 8178611.327 6796575.799 5216066.335 11144228.81 9951586.205 9879978.501 7506011.844 3747460.892 7600378.364 5491996.755 8072386.621 6299017.992 12514297.69 9738491.349 0 9774960.391 8629115.993 5937180.785 8023878.433 8841673.569 8786517.311 12029764.59 6765579.47 7570449.523 8448756.037 5956616.008 8640251.223 10632339.5 9861530.011 6232741.24 6527524.806 0 795861.9178 0 0 0 0 3909338.164 3769466.365 8939772.236 7970453.272 7491760.559 7121707.729 6757051.914 13812674.62 6249808.544 7628735.574 7508842.159 9006167.444 7183738.378 7133569.783 8379546.354 7994297.945 9824294.57 9348750.798 6083248.992 7961194.233 2911583.061 3503301.553 10207677.23 9508799.789 7765523.16 6645698.409 11469305.68 9762873.152 9057666.889 10011184.6 9674399.437 9934298.732 6804093.975 10246590.16 10624310.84 7212485.711 8359645.858 8226269.328 7548298.167 8498903.09 4273183.804 5403216.472 0 0 0 0 0 0 3870243.973 3512090.803 10762456.35 7222660.694 8081865.05 7669792.094 8927052.392 8483368.94 9517876.542 2818230.144 4665954.551 8764080.931 8342967.269 10240355.55 8866001.723 7389586.932 8740235.72 9925658.305 7763177.12 10660574.94 2726026.668 4084630.37 8860773.102 7693379.638 7376791.472 9423964.843 7740864.681 6423762.04 9994042.715 8342565.334 9588014.22 7686207.805 9893208.029 7648506.858 10451145 8753121.269 9254126.465 7565124.22 13536415.67 6471299.058 4876084.719 5694418.952 0 0 0 0 0 0 4223578.062 3781475.341 10033070.92 7680189.416 6803089.125 7972778.077 9743049.764 7580106.698 5786629.009 0 10019786.81 10760645.5 8904682.69 10398129.3 6847707.456 4732133.931 5840824.72 7033278.291 9356388.517 3992608.636 3512487.837 7425965.348 7938851.841 8150345.72 4831983.496 10762786.09 9674974.188 11461577.47 7814353.135 7477711.339 10915500.38 10023541.78 8760479.303 8980388.01 7642970.089 9687537.942 10206957.96 6287418.458 6742160.908 0 0 0 2833319.935 C07636 Iodoquinol M+ACN+H Unique NA 438.8798 62.2 4 439.0416_81.1 0 0 7929303.221 5346644.28 6805133.352 7727557.479 398917.4191 1867654.282 3662843.704 6547535.727 7332608.888 6493648.437 0 7684860.209 0 6710191.962 2370943.913 439146.4631 6894461.049 2283639.342 8099278.818 5157711.114 0 383728.2164 4990954.396 6918662.165 0 9709086.512 4135758.347 3473443.391 953428.8058 1405876.308 5445513.756 3241795.65 4455907.847 2859612.347 6229297.25 0 433437.0918 1347896.913 450071.1636 5877491.251 7876398.063 0 11575459.88 0 7819158.96 6284388.119 0 1323348.433 4025386.343 7842930.345 1047428.191 842314.8343 1233293.466 935454.2074 1720931.033 754500.7057 1877348.075 4489792.919 840199.7718 1010151.479 3377867.108 1132538.856 2245840.975 0 1097046.863 4006318.252 1346440.637 2062182.564 1240681.728 1643518.733 800215.9822 725124.0342 2253082.498 11919918.64 1755282.366 1162979.564 2865789.943 4282484.987 2752848.062 1185564.326 9571905.767 7716799.322 2922396.418 2748313.617 4716031.601 1163679.284 1450735.049 6064564.67 1432327.644 642807.9116 10063266.74 9866339.674 5531221.224 7434339.444 0 0 5159227.914 5236492.428 476286.5473 309546.0329 6087954.609 1912961.339 4055849.652 0 2044466.601 2527488.733 4514504.213 3759967.839 2612833.339 1792557.991 3864776.869 5231029.599 1775971.087 985672.7605 1036554.898 2363938.563 3629610.029 5788153.215 218047.2394 91963.57902 2481097.711 4438099.837 388598.8507 7714411.461 527524.7997 3641818.166 9279540.576 5690268.579 8582136.126 2964053.62 4261282.978 904205.475 230982.293 2848687.671 1896744.465 1264288.682 10727691.43 1908414.822 7397888.912 5831922.851 3807954.676 5226339.811 0 0 5084889.929 5629569.635 252937.7366 0 0 0 83014.34017 110602.6582 3183108.853 0 3436185.651 5761273.289 2166156.953 4205902.385 9095351.482 8558556.169 0 3974311.596 0 4450193.81 0 0 0 3869165.903 194079.4198 2810100.961 100272.7901 7461409.838 9423518.858 0 4084985.823 2177273.176 5210298.094 7362829.929 0 6241390.437 3095878.749 8175670.984 3008823.069 7031337.578 6866607.652 5898177.307 6412570.559 0 0 C10877;C12369;C12375;C18549 Prostalidin A;Tetracenomycin B3;Tetracenomycin D3 methylester;Diflufenican M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple NA;NA;NA;NA 439.0416 81.1 4;4;4;4 439.0882_119.8 0 0 5344784.523 5462117.766 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3669194.305 2963324.775 2848436.22 1844513.231 2658861.325 2543672.885 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1963214.13 2286794.14 1550942.641 1496422.725 1892739.322 1604216.837 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 938520.6943 1188700.567 1268897.565 954662.8765 1647676.496 1486016.791 0 0 0 0 0 0 0 0 0 0 0 0 0 526632.4579 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2196313.335 2152743.146 2215726.435 0 C04556;C06568;C15371;C18534 4-Amino-2-methyl-5-(phosphooxymethyl)pyrimidine;(4-Amino-2-methylpyrimidin-5-yl)methyl phosphate;4-Amino-5-hydroxymethyl-2-methylpyrimidine phosphate;O-Carbamoyl-deacetylcephalosporin C;9-Bromo-17beta-hydroxy-17-methylandrost-4-ene-311-dione;1-Naphthaleneacetic acid sodium salt 2M+H;M+Na;M+2Na-H;2M+Na Multiple NA;NA;NA;NA 439.0882 119.8 4;4;4;4 439.1991_27.6 1743405.027 0 0 0 2335942.256 2217622.33 1885351.056 3081951.14 3956960.542 4144566.99 4291038.927 2514963.095 3636446.658 3207955.353 2967386.244 3763545.18 3318079.935 2857356.548 4457099.423 0 3020902.493 3352375.907 5077420.022 2484797.943 1896056.486 1721841.565 2554271.196 3008092.431 4480750.185 0 3820375.269 3864297.015 5743225.205 4070399.858 2635946.246 0 3935819.686 2465348.048 5278042.027 2677443.143 789974.7332 1603317.751 2267397.128 1480509.978 0 2165875.845 0 0 0 0 0 0 1992943.652 1842065.528 3125840.872 4060872.268 2596354.663 2506481.699 0 2754348.373 3826877.412 1977886.921 0 3264821.548 0 3151039.027 3416228.579 5422175.217 2755975.831 2901071.368 3821975.765 2705591.231 2224673.583 2336141.898 3123179.267 4275205.401 1781005.232 5957675.044 3823811.565 355575.8967 2825630.842 0 1236773.097 0 3659359.498 0 2447768.3 4177325.665 3123828.689 3742198.847 2298952.127 3185655.019 2091587.959 2168144.603 0 0 0 1806769.629 0 0 1897797.922 2145337.206 2430790.437 0 3604141.707 3315852.296 2794184.288 0 0 2496998.658 0 2756773.2 2494151.224 2606195.587 4297613.889 2999965.543 2752833.577 0 3938078.473 0 2464379.723 2590552.159 0 2418729.842 3374153.71 0 3361224.967 0 0 2514635.381 2742897.188 3448387.016 11824996.28 2895326.849 0 2322762.981 3073967.687 2651306.665 2251063.151 2661192.183 2175019.826 2070555.68 0 0 0 0 0 0 2624921.888 3008174.907 2864250.252 3541790.62 3015107.34 3165085.062 5063268.032 0 0 0 3333868.649 2346596.064 3658748.343 2755450.236 2212776.448 0 0 4081759.104 0 2800590.862 2594775.211 7112241.932 3994805.032 0 2252146.067 2348647.567 0 0 2603927.585 0 0 2339159.366 0 0 701068.6676 2844663.313 4834459.501 2136958.207 2384066.867 0 0 0 3075658.602 C11092 Azocyclotin M_[+2] Unique NA 439.1991 27.6 2 439.2544_66.5 2604095.198 0 0 0 0 0 16171869.92 7376777.68 16810789.24 5121568.285 8198055.242 9360705.813 19220349.94 8344296.427 6748539.579 12521498.71 10949894.79 19181585.97 11910906.56 18310810.39 9746049.101 0 12935751.54 15597329.09 0 0 11287497.27 11363407.14 3005786.585 70730269.47 18742372.8 16252956.25 18301602.86 17218816.19 17286836.95 39044750.41 30222556.66 12034787.12 13370989.3 3954550.289 13986317.1 9984772.901 0 2048393.699 0 0 0 0 0 0 0 0 0 0 22588530.67 11943714.61 0 12688346.96 7433124.584 0 14737448.01 8674336.067 0 7585017.094 8802668.973 18554338.02 16701250.2 12823865.85 8311501.788 26610770.8 0 9023605.529 0 0 0 19469675.92 0 47351855.18 10622642.67 19186030.23 42564655.19 44003162.76 0 22706727.02 18959856.43 21047418.67 29077051.76 12857124.23 25345836.98 14005686.64 15475838.3 22493525.03 0 0 0 0 0 0 0 0 0 0 18030172.88 40430116.76 35675455.05 11541841.1 16378200.06 9106183.279 0 44630186.36 3018723.597 18136172.2 0 8804357.295 6893897.501 16181348.97 20753056.52 5529560.598 1766497.361 5610708.114 0 0 28301833.82 53007747.1 6317550.19 0 5192203.5 6100682.02 49759318.21 0 0 11014813.99 0 16915156.6 41079891.25 10384286.75 0 17998197.82 0 12338285.37 0 0 0 0 0 3275334.246 3213256.462 2847547.959 3788151.54 3967380.389 4138414.101 6757067.565 8277424.888 8969520.501 4450717.647 6528011.797 9141637.484 10585061.92 5026064.278 5631034.795 3726557.938 4911982.684 72563667.31 60758328.58 91523735.56 3371940.543 5467812.207 4012302.331 3206673.512 4790159.611 4141799.167 2849054.714 6331463.783 3850407.033 4477715.02 3979653.708 3534381.774 4256200.392 3342596.465 3423363.861 4546863.971 4217419.495 4875415.868 3675828.089 5346614.536 2939483.476 2948137.884 3170335.456 3150903.08 3115724.078 3618259.34 C01552;C11959;C16259 Amastatin;Avermectin B2b;Petromyzonol 24-sulfate;5alpha-Cholan-3alpha7alpha12alpha-triol 24-sulfate M+H-2H2O;M+2H;M+H-2H2O Multiple NA;NA;NA 439.2544 66.5 4;4;4 439.3012_36.6 1319713.017 3550719.936 3052265.684 3189683.155 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3167736.261 3465407.195 3294347.668 3452321.525 3463705.248 3611049.757 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3483869.516 3084896.731 3028727.802 2526481.155 3252041.348 2791476.434 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2415695.361 3624755.308 3773966.388 3860062.809 2951842.467 3511932.441 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3043194.964 2591737.417 3606370.005 0 C10125;C19728;C19839 Ammodendrine;Spherocarpine;all-trans-8-Apo-beta-carotenal;8-Apo-beta-carotenal;44-Diaponeurosporen-4-al 2M+Na;M+Na;M+Na Multiple NA;NA;NA 439.3012 36.6 4;4;4 439.3084_26.8 0 0 0 0 0 0 0 2479795.665 2155341.707 2374222.468 974255.4613 1387307.102 2525017.388 1643203.869 3269993.032 1723024.189 4563004.584 1722373.261 1891137.248 811427.2813 1350497.846 1196053.418 0 2312725.462 0 0 2053542.963 2950741.169 0 5180706.374 3371828.756 1294395.118 0 0 2538243.804 0 0 0 1612828.385 1489358.541 0 0 1727988.297 1555608.562 0 0 0 0 0 0 0 0 0 0 1348690.209 1476544.547 0 1182747.253 2189569.038 2697352.684 2188871.877 3538854.367 1755908.477 1905099.558 1873328.974 2343657.395 1512584.194 1628379.41 2322744.7 2379397.85 3713291.509 3040312.082 0 0 2588181.839 2401356.554 858325.9494 0 3194412.049 0 0 0 2779695.234 1631312.203 1404573.498 0 0 1918068.936 1689996.641 0 573011.2306 3598124.684 0 0 0 0 0 0 0 0 0 0 2148635.778 0 0 1300057.417 1491115.732 3948016.682 3703257.505 0 0 0 0 2400212.271 2063242.407 0 0 2541859.219 2060588.144 3379944.204 0 0 2429130.992 0 1024684.229 1099457.981 0 0 0 1691385.633 341589.0234 0 3756786.092 3709559.379 0 2319722.223 2112378.767 0 845754.1262 2816253.283 0 0 0 0 0 0 0 0 0 0 1422462.094 0 1606647.254 996453.8249 1775416.86 0 0 0 1882496.911 0 0 0 0 1977368.132 3715571.505 1654264.557 2830351.423 0 0 1996699.746 978898.463 1974481.551 2767264.725 3676743.163 0 2527435.625 0 3230033.828 0 1600561.641 0 2538604.034 0 1174359.542 0 0 0 0 0 0 0 C10125;C13664 Ammodendrine;Spherocarpine;Bufotenidine;NNN-Trimethylserotonin;5-HTQ 2M+Na;2M+H Multiple NA;NA 439.3084 26.8 4;4 439.3177_10.8 0 3236064.912 2053305.053 2994465.754 0 0 0 84106.0392 909742.6419 0 94152.14575 83363.94174 0 108953.252 976034.5503 96574.66154 117560.0908 1347317.858 0 0 96836.056 96155.40045 0 2485602.835 0 106056.7811 101553.5867 620206.723 0 103673.1549 3483645.955 95799.7122 27218.11624 0 2697374.612 1937070.82 0 0 0 0 0 0 23634.95222 0 41904.50721 0 0 0 0 0 0 6135363.656 197255.3074 253480.4172 1411155.799 0 0 0 236236.8456 0 0 0 0 0 0 0 0 315323.521 232856.37 0 0 2406897.445 234445.9168 209995.6111 268188.027 3291562.248 667364.5822 0 0 227053.6638 0 0 0 0 249941.0406 0 0 242711.4526 220864.3256 0 0 0 232610.3559 230232.7574 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 703862.7854 0 0 0 0 0 4922890.458 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C16891 Callystatin A M+H-H2O Unique NA 439.3177 10.8 4 439.824_26.4 0 0 0 0 0 0 3471255.216 8784931.983 8485521.968 6520853.945 6724793.005 8519041.564 10523721.74 7862283.821 7753579.423 6149341.304 6032188.158 6631470.415 9923116.306 7408201.787 5964926.042 7334913.015 0 8363669.688 0 0 5419321.528 13124472.99 3517744.889 0 9952545.049 5106796.384 0 6680043.282 7431045.726 0 6675311.06 5177087.87 4298199.806 7787064.929 4993010.839 5527041.647 5432163.598 5620764.966 0 0 0 0 0 0 0 0 0 0 10380332.3 5398699.766 0 5584596.761 7960703.003 6527600.574 6916811.087 6893556.07 8334235.505 3476451.78 6039828.006 9727798.015 6617791.406 5546518.2 7623776.385 4469498.154 13836386.41 9475853.631 0 0 6275494.426 7862694.526 7323281.105 6030397.099 6100357.874 3544715.305 7193976.857 5324797.487 9930396.921 5927087.275 7980884.86 9629698.979 4815172.106 5094823.134 5949000.705 4932518.561 5153638.955 6995390.66 0 0 0 0 0 0 0 0 0 0 6391527.754 8529787.183 4985531.348 4113486.17 8690287.953 12024096.22 13706276.84 6402299.28 5244131.875 3885207.233 5873142.808 8625506.313 6772792.036 5575306.262 5490864.028 7787142.151 7849523.44 7760087.934 0 0 6475195.964 6570132.928 7155708.948 5635596.871 5388697.513 6176472.046 7919081.361 5537822.443 5768321.377 6018614.919 12107306.96 10512757.04 5248105.012 4925179.995 6048548.869 5813057.604 7244397.357 8818188.585 0 0 0 0 0 0 0 0 0 0 7227791.714 4726732.609 4302863.796 5225957 7868492.175 3321020.967 0 0 9415463.23 4305945.199 5635521.953 5274673.007 0 5173895.041 9312217.667 9004379.404 9182424.408 0 0 7509570.979 5513821.204 10126181.06 5791547.534 6619902.427 6035165.362 8582195.947 6035913.721 14238828.48 7269178.231 8909515.986 8059832.691 9118601.773 5899863.175 5442004.45 3166858.627 0 0 0 0 0 0 - - - - - 439.824 26.4 4 439.8725_16.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333138.2323 0 0 0 0 0 0 0 0 0 0 0 0 0 0 367015.0018 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 862255.6952 0 921018.0342 0 2309070.289 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 907898.6519 0 0 0 0 0 0 865117.8975 0 0 0 0 0 0 0 0 0 0 916569.995 0 0 0 0 - - - - - 439.8725 16.4 4 439.8815_69.8 2573412.684 503396.9859 760395.8804 863925.4401 0 583694.927 582750.3422 0 0 0 0 0 0 0 454302.7094 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185557.1209 0 0 0 0 0 0 0 0 0 0 0 0 0 1330636.78 0 985400.6913 1162549.662 859021.9462 1407152.083 1306428.837 1463687.066 223679.3629 92747.57165 0 0 0 0 0 0 399650.718 0 0 0 0 0 0 0 0 0 0 0 32129.82343 16351.52489 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206505.9746 1420502.637 1355038.101 1430453.425 1068195.667 1561568.739 1472105.042 0 238381.9171 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 848311.6976 0 0 0 0 0 0 0 1098168.05 0 0 0 0 91268.35323 0 1650721.775 1433244.276 1254948.952 886662.7048 1293101.878 1168215.885 444511.8522 416885.4411 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 673418.9513 0 0 329135.2023 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265284.8732 504742.5348 1147246.728 1172605.305 984426.2774 2373020.841 - - - - - 439.8815 69.8 4 439.9027_61 0 0 0 0 0 678197.8803 0 0 0 0 0 0 0 0 0 0 499772.0971 0 454630.5959 0 0 0 0 0 1529643.271 0 912252.9325 0 0 12099349.41 0 529057.5404 1155051.316 542808.8501 0 4880954.693 0 0 681341.6792 0 0 730175.233 0 0 677069.5635 1110343.488 0 0 0 0 0 0 1527915.316 3187590.598 2648163.217 3140132.271 1897374.101 0 1631802.035 0 0 0 0 1578709.225 0 1481574.511 0 0 0 424817.467 0 2489944.564 2409828.109 3500343.14 0 3213112.212 3850574.438 2648399.629 0 0 0 0 0 2019046.738 0 0 0 0 0 1271174.049 1783025.478 4986796.445 1344516.759 1684346.614 0 0 0 0 0 0 3259657.369 2157797.589 0 5246149.945 0 1584892.159 0 0 0 3679403.776 964246.7177 0 0 0 0 1408905.115 1806959.318 0 0 0 1594734.855 4116113.324 6788328.571 1537882.403 1653066.952 0 0 0 2566721.659 0 0 0 0 0 1648702.091 0 1086140.597 914577.6748 0 1877769.324 2585709.514 1497569.632 0 0 0 0 0 0 986442.7442 1316070.915 858761.3648 2834197.647 189837.2701 0 508499.3208 433902.0691 8799164.242 23257977.54 0 0 506321.856 0 966459.4431 2181384.88 0 318768.9069 0 585214.3617 574977.6095 371230.3731 0 594661.6075 208620.7374 0 0 1124833.346 0 0 0 0 0 296167.5902 957319.3645 311672.1388 870811.5145 551849.6982 959968.2202 0 0 0 0 - - - - - 439.9027 61 4 439.913_117.7 0 0 0 364401.6989 1226620.214 1727047.133 0 0 0 473018.1348 448671.1612 671512.7012 912212.5895 0 769063.938 0 1109103.861 0 418854.8334 650626.0455 576797.5456 881055.6592 502289.7806 273623.069 744510.0475 1028865.17 401861.6268 1015026.886 854755.6739 0 668476.9239 836061.9391 1115316.597 810632.9469 595146.9169 0 748514.425 278369.459 616838.4569 444856.5198 0 1207508.661 1458001.994 295087.5233 966964.1474 1360426.48 0 0 409319.4749 0 0 0 0 293866.4702 680377.2323 0 0 0 0 710266.3353 0 0 0 0 1099843.525 0 504493.003 0 0 481557.366 160841.0927 0 285341.3724 264186.3619 0 1214551.786 667495.2965 429209.4501 832129.1539 726063.4406 426104.8243 0 1571534.136 1615945.52 0 1440971.033 679195.929 625231.3772 732969.4876 975317.3401 747575.1911 479904.9464 1283660.553 1142087.686 0 0 0 0 0 0 0 248749.1137 627320.7642 515617.1714 635989.2904 617635.9796 0 0 0 0 1031896.015 0 1135155.476 0 0 603417.1527 516937.8239 0 1113922.181 767482.0107 0 100502.8545 920079.2363 947867.4429 1080482.355 1609926.405 0 0 771254.7383 0 1491587.023 1113630.314 663252.6646 397229.2179 898827.479 810794.9715 483155.8024 931121.816 499259.6744 0 1167991.349 637779.1712 0 0 0 0 0 0 212410.2761 239820.7171 956899.3735 0 288612.0895 0 459247.0054 1114706.885 0 0 0 996050.7731 1013814.244 720934.0966 1268395.527 0 0 466171.9141 0 251287.7026 0 747201.583 859846.5553 1065354.445 194937.9241 1004245.126 916371.8096 1676570.103 474690.2762 942176.7257 0 683061.0636 810241.836 517517.7453 0 0 0 983387.1231 971794.173 0 0 0 0 - - - - - 439.913 117.7 4 439.9459_190.6 0 0 0 0 1639401.67 1959571.6 0 0 0 471882.4987 575225.9056 0 0 0 0 372139.0176 0 0 0 0 427594.7651 1047728.739 836313.1627 0 1332246.392 1550674.255 0 27454.37633 150607.8595 0 0 0 75804.34179 56986.37788 282753.6891 179087.2856 0 0 0 247198.3536 0 226883.3169 214783.0794 0 955044.6512 1277514.766 0 0 0 0 490391.0269 800322.658 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145458.5214 0 0 979430.1352 718203.662 0 178491.0725 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237580.6458 0 0 0 0 0 0 0 0 0 0 0 - - - - - 439.9459 190.6 4 440.0459_86.2 0 0 458964.1916 0 414642.3289 404928.1664 0 0 219633.8371 331531.5585 384602.1447 367599.261 0 319873.2352 98538.76516 224614.8912 0 0 199327.7396 41464.51828 282838.544 271290.6894 0 0 494382.586 614352.0504 0 401907.8765 219466.2523 0 0 0 373046.0991 0 158055.0569 0 0 0 0 0 0 384778.5847 635314.3187 327207.5607 592244.5823 576079.4012 223320.4813 91402.5749 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282806.3322 0 0 0 0 0 1148927.073 323545.7207 0 0 0 36782.59911 0 0 48457.13376 0 0 258908.7621 247073.3339 0 0 0 0 0 0 0 0 964951.28 0 0 0 0 0 757690.3367 0 0 0 553688.3018 0 0 0 0 0 0 0 0 0 0 0 0 409486.3482 0 719120.2662 570353.5773 0 336103.0977 0 0 0 0 0 0 0 257799.3667 0 281109.7074 281566.701 0 0 0 0 0 710241.1589 0 0 1037791.034 0 0 0 0 0 0 0 0 0 292819.2272 1383209.482 583053.5061 0 0 288627.5329 218271.4111 0 0 143687.0462 374865.2647 0 0 214592.5427 384474.5619 869764.6298 0 0 0 297214.605 0 177972.1354 0 920137.2968 0 349968.6568 277155.0067 0 0 0 0 C13142;C14010 Cefovecin sodium;Sodium cloxacillin monohydrate;Cloxacillin sodium M+H-2H2O;M+H-2H2O Multiple NA;NA 440.0459 86.2 4;4 440.2585_86.2 0 0 0 0 0 147851.7215 993488.2116 579441.8152 0 384980.1638 0 0 0 344299.5517 727358.0514 268975.0945 223794.336 893311.6455 400123.815 1014436.34 370030.7082 0 186611.5278 251538.5894 201890.0103 787242.8773 241054.9114 397740.8332 220479.7921 0 469393.9601 492213.9853 428779.9225 478454.3382 0 0 219096.8695 414458.7185 771797.1174 348593.0047 0 0 0 0 257450.3791 0 0 0 0 0 0 0 504442.4136 313091.3403 414090.6038 792463.3983 333275.9065 377448.7767 568441.5964 238412.6999 464183.5999 0 0 252342.2306 215546.2209 884995.7918 1091270.018 631210.7064 479671.1476 350150.5337 578813.0651 454627.6617 72639.01019 36147.22416 505994.0298 443160.9124 386921.317 1024670.625 473624.7012 271993.2758 539320.2702 418310.9549 260645.8816 138512.1058 449080.097 0 770279.7283 561590.162 717731.1046 297336.4673 783120.0025 347633.9107 182290.5771 151098.9857 0 0 0 0 0 0 109576.1781 110656.315 478671.3289 902510.2045 562661.2277 612100.5769 408262.4097 641347.7386 0 891142.8386 616590.2815 651710.0389 0 0 561229.1944 388542.3808 494021.4215 295419.9671 462718.9377 482315.4942 85487.20071 273151.9611 406640.7228 981949.1564 0 334862.7413 434493.14 0 0 0 0 376252.4289 0 661175.1886 725022.5358 559071.1433 510600.3118 573113.6629 298536.9051 343403.3294 210504.0251 0 0 0 0 0 0 0 203272.3048 274101.0385 924684.157 523370.0123 537344.297 808232.3395 0 326751.8003 0 990328.2012 0 371345.0167 0 0 0 0 0 0 0 293604.8443 197069.0387 0 0 0 0 0 0 0 0 346412.7516 0 0 0 0 0 392871.7232 0 73454.97933 281279.0136 0 0 0 0 C02673;C09226 Desacetoxyvindoline;16-Methoxy-23-dihydro-3-hydroxy-N-methyltabersonine;Deacetoxyvindoline;Mitragynine M+ACN+H;M+ACN+H Multiple NA;InChIKey=LELBFTMXCIIKKX-BVJUKVBNNA-N 440.2585 86.2 4;4 440.3136_36.5 0 4535979.505 4464532.944 3517041.14 0 136320.4245 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3542597.791 3989083.587 2620036.764 2126641.479 3181881.668 3353422.265 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5547857.985 2957295.293 1557899.322 1933610.165 2775784.109 2249499.643 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3162801.819 5683127.393 1335269.703 6724408.214 2731473.177 2457481.453 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2503143.356 3442434.501 4635143.74 0 C12271 N-Arachidonyl dopamine;Arachidonoyl dopamine;NADA M+H Unique NA 440.3136 36.5 3 440.3237_26.9 0 0 0 0 0 0 1987475.179 2724792.193 2695803.969 1905903.04 2576245.585 3028680.112 4844183.428 3077286.088 3233188.223 2167783.861 3150129.213 2653859.662 3219779.507 2487006.45 3005637.113 2985819.018 0 3177464.781 0 0 2640234.792 4599789.32 2201492.218 6364095.081 3347230.751 2495093.33 0 2031567.012 11815173.38 9157477.715 2609729.883 2203693.5 2084372.05 3798418.727 2864938.42 3430466.614 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6490169.21 2748892.95 1637504.552 862893.5031 9688408.634 3854269.392 1341066.332 2315879.062 1980052.437 3619306.94 1111853.882 1977294.956 1431079.2 1128248.656 1044235.183 693736.015 491078.2779 6871473.545 4801172.79 4649462.273 641856.2117 1654418.845 1042967.284 1038894.058 850456.7278 1268506.615 1215495.67 1599586.591 3381507.263 886810.348 6103079.189 3822378.339 3513202.916 6762567.782 954572.3829 2501466.809 6086381.595 478508.5327 2226864.764 712612.1632 514455.2572 425750.4857 625331.6943 762222.5511 696787.9042 6447691.274 3051271.296 3312808.218 1545233.988 842234.7225 2701523.065 9272327.405 5147911.945 5864552.02 811374.7781 3994051.496 2687854.681 3412298.382 1073735.853 621472.8894 1732931.757 1023415.819 1361776.748 762817.6697 648135.1076 4167297.678 1930588.502 1461874.995 3198719.128 899382.981 6500833.389 9101019.68 0 2043912.909 1197014.71 1012704.508 3100996.211 2483123.597 942122.4554 847624.9494 3252885.62 7308841.453 5398383.613 868992.423 1340612.792 845217.312 2000070.449 466464.2522 1241733.49 637203.3156 2098488.761 770407.3947 1057726.206 2768266.673 1259535.509 3076311.391 2622271.691 3264384.103 2192951.143 0 1390137.24 1665406.153 2104446.575 4509664.311 2023938.089 7387890.544 4125584.389 3411978.705 951887.2893 1292605.344 5935984.758 1754074.771 1289159.271 2179424.284 6244540.809 3024993.32 1478083.531 1700327.993 5707490.471 769922.8144 3910143.486 2471717.111 2270700.046 700796.9186 7049837.177 4573737.447 1885975.026 1999915.521 1400647.082 915305.5089 0 2375356.031 847746.6755 2242442.953 - - - - - 440.8684 69.2 4 440.8775_59.2 389682.9116 0 0 0 365984.6574 1261552.689 804016.6545 1386077.692 664036.8304 1503906.494 1837271.43 1666545.527 821425.409 1055865.646 872903.3898 1058211.523 0 0 1237622.251 1323324.501 1278331.687 680507.1125 1801296.959 908653.2851 822185.7116 600382.4439 0 1523185.042 1833888.334 1145915.938 1045232.364 1185303.631 643603.6021 0 1240035.227 963087.4236 1194453.433 0 1362770.164 1089061.673 679789.5645 0 1429370.97 1308357.631 1086257.971 933214.5444 811397.5392 0 0 0 0 0 234050.5063 672745.1852 923705.1083 1178478.204 897327.9966 1280754.283 1024486.121 2242488.021 0 580246.8327 690380.7081 1341117.062 1170408.827 1187964.865 1179328.31 727768.8795 1755944.257 1347116.248 1197692.44 784071.7061 708473.2667 674338.8489 804186.5768 0 188157.3069 1173190.594 1267737.565 1341597.376 1179162.339 679786.5633 1570157.817 1202834.518 706793.1163 1257245.803 1263063.31 898809.2465 1348422.821 911686.6774 2143397.757 827723.4434 2009174.976 813646.7431 0 0 0 0 0 0 0 142352.4869 1459883.326 1221406.308 823539.108 569372.4087 1406591.754 640283.4064 750194.1941 0 0 814241.5586 900300.217 1341962.021 0 0 593231.6793 1132864.459 712356.6423 1423734.323 594124.3355 854060.2715 1337783.676 731081.5333 915912.773 922665.5383 2682884.021 1314541.052 1476826.654 781212.0314 1113919.082 1298207.587 782536.5546 891307.0634 1524645.173 1549906.27 1809793.467 903251.5168 1646082.115 0 458492.1964 1044642.895 0 0 1983374.026 0 0 0 317931.5304 429249.4946 405023.981 947383.0118 712171.9933 1340813.811 885524.4781 1322740.873 0 759918.1445 722576.1142 826398.7713 1024164.52 1788815.709 1985259.467 0 0 0 0 626179.8863 824863.3362 1891182.644 1481996.144 969531.509 0 1344934.721 811631.0428 1406978.683 1507017.545 0 973209.1238 913465.9925 1880458.125 735796.3346 0 1474613.982 1116744.604 0 1001652.905 1526104.15 0 0 1226126.093 - - - - - 440.8775 59.2 4 440.8985_57.8 0 0 0 0 0 0 132486.8578 0 0 0 0 2665907.404 793777.8587 1772242.004 0 0 0 0 0 2479679.007 837152.6826 0 4025185.141 644694.0634 8577048.721 824661.7089 6202864.234 429439.5611 0 1939483.862 236438.2202 0 433440.9782 0 0 1528139.687 617838.6705 0 0 0 0 0 0 0 807442.7234 0 0 0 0 0 0 0 0 7846950.135 0 0 0 0 0 1043689.592 0 0 0 0 0 0 0 0 110680.2715 909360.8622 0 0 0 1714075.006 116511.8926 0 0 0 0 316928.1767 0 0 4157037.851 0 0 643631.0567 1184065.06 179283.3127 5151673.168 4545406.529 0 524341.5271 0 0 0 0 0 306736.6469 758960.912 1432537.787 1913683.51 721927.3443 509293.5334 970011.7111 2140008.23 0 937713.1961 0 0 13618322.26 0 377941.3624 1982747.852 762263.2658 0 0 1820409.459 0 0 0 0 766523.9458 0 781057.3065 0 2012615.466 0 0 0 1103043.736 0 667189.7315 1918531.977 0 1178302.759 0 741066.0302 347321.0185 0 0 764996.0876 0 303244.8805 2242307.792 1351527.514 1029758.991 0 0 2786449.889 0 0 0 1957048.441 1349110.585 379943.056 1029194.206 0 0 2725663.23 0 0 1309643.742 0 0 0 120134.7445 435601.4509 1998503.374 633082.9752 0 0 1339330.028 0 1121982.661 0 0 0 210547.5944 0 1732365.08 0 2435066.187 0 0 0 0 473099.5248 0 0 89584.79613 0 C14430 Dichlorvos;22-Dichloroethenyl dimethyl phosphate;DDVP 2M+H Unique InChIKey=OEBRKCOSUFCWJD-UHFFFAOYSA-N 440.8985 57.8 4 440.9071_59.1 8819713.568 1800481.256 2498689.112 2071020.745 16141579.14 17038090.48 10825370.91 12405720.27 12119178.1 12812768.02 11896302.21 9046629.647 11422273.38 14538913.09 12509026.56 14661423.57 14650916.49 13081487.41 13512694.67 11469863.62 10158536.64 15980949.43 11927852.93 13340956.2 17276938.66 16088899.14 12023051.82 9365596.818 15213551.46 15174338.46 14306375.85 14182699.45 15455644.43 16007100.33 14375824.45 12355997.73 12582403.3 15316025.52 12898203.95 14102898.79 16164257.15 18911794.56 15272102.19 13453382.93 16916147.3 17935352.09 2007005.731 2090481.886 1501856.266 1468718.93 2664892.32 3765295.693 12436583.59 12682724.82 13171643.42 11684837.62 10511148.4 12057703.81 14728403.68 8741929.648 12009943.22 14266048.39 15910204.79 15082586.85 14437124.12 12415605.6 11229408.75 11040302.89 9727337.551 12495390.4 16257770.34 19119896.91 12325781.43 12309394.62 13827599.26 14993117.05 16588370.51 10406642.34 14667175.83 14316003.36 12661887.66 15333133.26 14955306.31 14057378.32 15715538.67 12708333.84 13778530.83 15891598.56 13893898.74 17435950.56 15426235.45 15722804.68 16818364.32 16916742.63 2405227.581 2608934.839 0 1295543.832 3239979.793 3008993.118 11114758.85 10797369.74 12041744.18 13859037.34 14315995.66 16285509.05 13192293.22 18967637.15 16908492.2 5933961.527 20710485.77 9470351.645 18305672.52 11703998.56 12126735.26 14706308.24 15199650.57 13128959.3 13019018.22 12616357.11 10965430.2 10979874.85 12807841.33 15567261.47 11527670.13 13644834.06 13089171.75 15823246.73 15167465.54 12321571.53 14380895.71 14506617.18 14917452.94 14554717.11 15212968.65 13524331.96 13303882.49 15093006.19 14637099.47 17953803.39 14430211.02 14612459.35 2832147.257 2957142.453 672412.6531 2077688.439 2441052.446 2141607.305 11396369.8 11595166.46 16685287.35 13631946.15 11461814.17 12643279.9 13737607.4 15885818.27 16568912.12 16218770.4 10483412.85 11846920.63 17330300.92 15496428.07 13798064.89 15070233.47 12371560.96 13794662.32 14388656.81 10658785.91 11070978.38 17465548.18 14785771.02 12265585.53 10047405.89 11002373.39 14825823.31 18966728.42 15836445.19 11926591.17 21376889.82 13190400.03 13707162.6 15517608.65 15873588.38 11116090.74 16489379.01 13899905.2 13445185.7 2390566.161 2769081.935 2991703.303 8303376.147 C14201;C14202;C14367;C14369;C18115;C18120;C18121;C18122 224455-Hexachlorobiphenyl;PCB 153;224466-Hexachlorobiphenyl;PCB 155;223355-Hexachlorobiphenyl;PCB 133;223366-Hexachlorobiphenyl;PCB 136;345345-Hexachlorobiphenyl;PCB 169;233445-Hexachlorobiphenyl;PCB 156;233445-Hexachlorobiphenyl;PCB 157;234455-Hexachlorobiphenyl;PCB 167 M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple NA;NA;NA;NA;NA;NA;NA;NA 440.9071 59.1 4;4;4;4;4;4;4;4 440.9757_65.2 1848203.292 0 2427262.066 3151121.432 6220278.783 5937601.73 2078355.015 2772958.594 2706286.171 2910246.737 3012120.51 2822026.316 2172307.693 2997950.565 2609713.73 2842092.954 2960305.099 2899860.542 2640285.291 2714829.362 3289046.333 3980843.866 3728120.876 3247125.534 5926758.449 5490534.223 3161417.072 2593974.457 2898615.199 2307280.798 2695520.796 2782602.815 2749421.84 2799712.77 2753737.132 3156708.514 3070795.082 3020361.278 2638138.425 2956281.595 3137591.694 3527240.321 3875248.725 2954741.015 4837877.028 6027863.801 1483415.961 1883816.739 1402667.311 2334046.895 5901886.118 5991216.163 4314821.371 4761881.898 2883336.208 1622965.055 2651458.963 3236783.459 2888715.046 3134571.758 3141684.666 2749311.656 3475076.456 2412349.358 1704475.67 2069955.867 2519053.298 3021836.052 2694780.929 2717492.742 2832946.525 2844252.281 4001205.627 4152149.546 2015444.429 2892459.015 3186001.111 2960995.938 2634236.486 2573168.763 2481363.129 1863314.797 3031823.276 2613542.839 2729321.777 2034472.62 2264928.551 2682393.344 2940431.527 3078252.128 3227321.168 3227768.394 5315311.703 5004875.867 5997310.893 4970217.633 1488355.224 0 3740656.995 4384273.507 4551437.474 4290968.657 1169875.893 2369430.905 3685275.852 2511220.644 3119712.081 2923556.277 0 3060325.678 2767062.234 1516694.159 2948348.119 3641453.68 2695372.955 3103918.991 2587419.765 2707830.527 3122826.019 2910455.351 4321921.038 4391346.751 3623954.385 2592240.363 1679602.168 2666422.066 3387813.778 3538085.404 2258260.267 3028904.205 3435078.844 2570100.19 3193928.363 3291092.422 3544767.813 2859670.042 3071810.031 3097065.507 4087516.209 4029643.552 4754949.525 5071097.503 4160172.338 3903762.469 1491051.034 1024403.988 820180.7258 1476776.149 3690189.876 3410557.668 3224615.401 3401568.499 2344271.237 2908107.679 4156864.196 3623401.603 3066376.589 4193887.275 2062248.299 2897062.833 4135018.217 3866580.929 3817329.134 3803111.837 1918086.744 3226431.754 3942486.916 3091400.872 3789520.334 4106864.122 3779524.751 3293592.076 2984751.494 3135061.477 3910346.042 3091696.003 4130135.593 2295505.197 4561592.735 3656780.272 4329808.149 3617494.381 3346082.371 3541844.23 3101123.062 3850862.475 4241182.676 1214307.116 1907646.373 809421.8143 2624885.195 C08076 Sulconazole M+2Na-H Unique NA 440.9757 65.2 4 441.0732_61 4648193.012 0 2539958.804 2651110.477 2889302.763 2640584.76 3644453.727 3618060.077 3741015.037 6004657.334 6578844.607 6864998.374 3739628.938 4571369.538 2704508.117 3355928.916 1973347.667 2265808.755 4505144.866 7314900.312 8648682.76 2742463.194 3176900.104 3868165.93 2397110.943 2484444.526 2805491.465 10155324.7 3409990.576 3167467.278 3312240.389 4498448.352 1784874.359 1627366.114 3411703.142 6843822.07 7689985.571 2947485.668 3850392.002 3075020.211 2522251.103 1626004.522 4070115.997 3828456.567 2134390.158 2824330.569 1588961.307 1753235.938 0 0 0 0 2180618.83 1849722.764 2942555.522 4339967.626 3815067.349 3531801.08 2821168.26 12518472.36 3764863.975 2967148.703 2533901.908 2485436.216 4381239.723 3773260.183 6217722.289 6031798.625 7715435.921 5150642.547 2576718.151 1890622.624 2219378.412 2413643.432 4149503.635 5278133.257 1472773.821 6000451.357 4231513.104 2998937.205 4091605.405 3524507.44 5769325.2 3121565.372 3069894.784 5778476.231 4551681.564 2259558.292 4285779.004 4367702.917 3121068.251 4124481.984 2152326.046 2126771.051 0 0 0 0 803189.4116 763381.7363 2777667.886 2588999.063 5723230.259 2685811.65 2399779.343 2447362.725 5326762.261 2044998.59 3874846.321 4535192.007 0 10131293.68 2511124.614 7061322.065 4024076.449 3171772.693 3139237.88 6564125.825 5736838.946 5817351.863 2427266.159 2690541.122 6798149.044 1857446.662 3098873.13 4581281.618 4644241.018 1885113.678 3384482.226 4537836.31 3972434.282 3199135.943 3987097.395 3909704.509 5510923 4975203.479 7176613.196 4392317.954 6521111.28 1746084.573 2554684.563 2579315.642 833688.138 1604881.057 0 0 967924.4075 887877.32 2507855.523 2500648.099 2997622.736 4058024.452 4410561.059 4450815.832 5833677.946 2702957.186 2362555.181 1732813.168 5734457.269 6267219.724 2267858.849 5626248.275 3326344.398 2588678.467 3645807.199 3504581.412 3926816.616 2587603 2457068.915 2231795.27 2922405.193 6963534.918 3836904.737 9891951.435 5748753.987 3151693.396 4086282.876 5257356.43 2361547.535 6505511.151 7529700.602 4460812.542 2339726.641 7883822.09 3043031.259 2604921.164 3079208.495 1515775.461 1591631.354 0 4538896.509 - - - - - 441.0732 61 4 441.1611_42 0 0 0 0 3669434.088 2608036.297 0 0 205524750.4 1188001.62 0 4289928.387 8295602.516 0 0 0 0 0 0 2179010.159 453125.928 508535.4698 0 0 0 93221.04764 14565678 0 92692.18231 0 0 0 2566626.461 0 0 0 0 307684.5953 0 0 0 1705366.378 0 0 0 0 0 0 0 5327711.586 0 0 3823910.528 3462129.044 3971284.785 0 7965250.54 0 0 0 0 0 0 0 0 0 0 6211416.37 22609107.48 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7695866.104 0 4215243.306 4741885.366 4572670.48 0 3870231.742 4220203.498 0 4529141.841 3545945.751 0 0 3952986.021 1139906.304 0 0 0 0 1741818.142 1164186.013 0 0 1071800.652 0 0 143129985.1 2702469.165 0 0 0 0 0 0 0 1088597.538 0 1046133.528 0 0 0 1271267.614 1096464.424 0 1352250.693 0 0 1104377.298 0 0 0 0 0 0 0 0 0 0 0 0 0 1136018.85 4023727.046 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5153163.081 6789433.575 0 0 0 0 4165931.504 0 0 6795928.147 4983429.505 0 0 5057543.614 0 6131064.815 0 0 13272219.21 3894543.845 0 0 0 0 4147505.641 0 C01134;C07267;C10990;C16604;C18414 Pantetheine 4-phosphate;4-Phosphopantetheine;Phosphopantetheine;D-Pantetheine 4-phosphate;Nimodipine;Flumiclorac pentyl;S-23031;2-Hydroxyiminostilbene;Alanycarb M+2ACN+H;M+Na;M+NH4;2M+Na;M+ACN+H Multiple InChIKey=JDMUPRLRUUMCTL-UHFFFAOYSA-N;InChIKey=UIAGMCDKSXEBJQ-UHFFFAOYSA-N;InChIKey=IRECWLYBCAZIJM-UHFFFAOYSA-N;InChIKey=FKCUOSGTQJAUQX-UHFFFAOYSA-N;NA 441.1611 42 4;4;4;4;4 441.2524_85.6 742474.5716 600811.7233 826103.0761 677110.201 235295.8227 258091.0384 1667937.828 1567007.687 832446.0013 532822.5571 439217.1893 335685.5754 318297.1851 623807.6143 1845444.649 478055.6564 1020447.136 1576045.759 970280.8997 1575523.696 707187.5172 410737.9704 1022873.178 735497.5846 200124.0988 210190.92 957892.0897 934661.9496 334193.5823 730481.7299 1437556.552 1392096.316 1285871.221 852169.5794 560033.1397 2458655.763 610250.6337 437265.796 1953648.048 1438563.004 484218.4096 505378.4941 599173.7729 327824.7718 104102.94 129720.423 991187.257 1611253.364 0 204024.4567 638787.4397 448039.7237 76516.37595 84748.80761 1260392.991 1889723.787 1318952.262 1297705.402 1115264.635 1753592.155 1513669.305 210995.1622 861668.2081 726880.0375 981096.0134 1950050.215 2011947.365 888203.4721 842695.8883 1357736.492 1901005.975 1211933.772 298727.2668 269658.0165 1165002.942 0 1096439.4 2347620.367 1308824.12 879492.3336 1352672.031 1436643.146 556215.3816 297851.7833 0 0 804958.0252 1721706.649 872495.2934 717221.2389 1799524.02 1037489.009 179839.8111 211949.4548 225124.4276 515924.8053 203975.8838 641730.0445 520767.5111 524410.9578 341977.5251 344800.3008 696610.1413 2317694.232 814809.0745 2129857.4 937958.5064 0 530087.1352 0 359356.4387 1222284.904 570176.4684 445797.8469 1133657.116 1047065.693 1723903.783 647807.4734 1409204.775 1130099.838 380005.0589 194564.5758 1507750.69 1511419.053 486780.0037 493558.1953 853243.5697 543347.6408 715018.3974 1145229.563 326039.5871 742991.285 504806.2143 2424356.536 1431378.981 1474870.907 1549946.983 1696509.154 687841.7838 1288460.257 180789.6585 410512.1118 459449.2223 386040.4421 98463.54384 540180.9731 820177.8245 2019982.214 468029.093 397527.7491 565190.9224 1347673.787 1043241.724 1507482.316 628778.2958 635523.8193 884739.5004 1343867.832 1282682.281 507506.226 373173.2452 0 3798260.87 1543050.928 1920082.127 354590.7266 500902.5526 345339.4391 447756.4486 1086871.641 631809.7307 615898.8246 1165893.47 593114.6077 615327.2971 526269.2672 316752.6656 767905.4438 0 437125.3324 808181.0952 452866.7214 500794.9422 606328.6801 703245.6346 279765.8582 304002.9689 762334.1581 740451.9428 395397.8573 1254541.54 C09203;C09420;C14959;C17728 Gelsemicine;Emetamine;Estra-135(10)16-tetraen-3-ol benzoate;Idanpramine M+2ACN+H;M+H-2H2O;M+2ACN+H;M+NH4 Multiple NA;NA;NA;NA 441.2524 85.6 4;4;4;4 441.2973_87.4 1077613.101 601091.0414 1054496.423 931965.5207 1452878.12 1981328.828 1857632.132 1139645.914 1907518.225 1276692.2 2124510.616 1699458.981 1334541.468 1718507.258 1884927.133 1140172.806 1370394.16 1216119.438 1667779.913 675787.5443 2014430.349 1974522.832 1604679.216 1567864.384 1460942.338 1721400.726 566550.88 1412382.092 1731985.829 1486785.645 996514.518 1653348.862 1802048.657 1285024.565 1158743.799 1295530.817 1481179.908 1919954.239 429475.3507 1449709.978 1355303.319 1139950.352 1105309.407 1664954.068 1649888.031 1477219.078 1647345.476 1003916.335 1197752.622 659190.7447 847641.8018 989950.1967 1978497.971 1617807.726 1658732.581 1938080.025 1629697.804 1711491.19 1832447.215 1008716.855 1391163.672 1631620.154 2528833.104 1643718.96 1649279.124 1366203.674 1756382.226 1568469.368 1352082.757 1510148.386 1334773.875 1759530.802 1963324.216 1539274.826 305938.4704 1465038.683 1620630.511 989827.611 1101387.975 1658051.181 1483752.7 1954992.068 960041.8591 1816914.537 594611.2646 711672.524 1578418.69 1529269.181 1318055.097 2075348.049 1716881.28 1531745.191 1313745.271 1849167.097 613186.8658 938467.1413 1241702.419 952204.4637 1094246.571 743252.0611 1193848.754 1579581.496 866006.0964 1340557.234 1411154.136 1137096.827 640780.0363 1818003.726 1130642.43 2143409.552 1119770.41 1667548.754 1882851.023 1206626.797 1851370.641 1625676.491 911827.8914 1338088.511 1693550.605 1448512.751 1184294.545 1314907.957 1876219.453 1754162.769 1625193.873 659452.6108 1900662.539 1029330.531 1693428.71 1022921.135 1736103.92 1147168.027 1863464.443 830266.8397 2020362.473 1711826.667 1518446.319 1719345.872 1689051.838 1897829.195 1841853.638 1365584.635 779237.5877 1040477.522 1587379.216 1516560.225 1326355.146 1055110.826 1643169.941 1028926.713 1885836.281 1124218.567 1461330.439 1604960.873 1185303.399 1660030.719 1924273.236 2301807.406 1303582.244 1554663.711 1823924.361 2313373.659 1266783.991 1472631.589 1833897.071 1436703.491 1975316.365 2151277.195 1950281.728 1096618.205 1251145.444 586840.051 1111614.066 1569030.685 952557.9194 585553.8432 988362.6648 1591702.396 2193515.488 1225966.13 955769.2573 1515942 1370273.537 1255355.308 1762444.802 1354859.952 1041615.261 910496.5009 807494.9274 1212887.454 569448.649 C18784;C18828 Dimethirimol;Ethirimol 2M+Na;2M+Na Multiple NA;NA 441.2973 87.4 4;4 441.2974_11 1553746.334 1963681.962 1166712.56 930116.0569 2506605.284 0 2453425.934 1996463.607 1916743.731 1480926.995 2477018.332 2180938.285 2335352.54 2465560.852 2454969.216 1861199.898 2861570.076 3114885.472 1233340.748 3256790.456 2450891.478 2962263.112 2013434.799 2323075.908 2653149.536 2844513.692 1760631.373 2557729.382 2592345.109 2252886.866 1744865.154 2461451.986 1531720.974 2547802.079 2841035.573 2589701.706 1379554.472 1360731.997 1500220.483 1741397.683 1099056.745 1647572.828 1575876.546 1934036.849 1341435.642 2812803.497 0 196990.9551 128609.7812 1303541.536 1187490.974 991072.1711 2222274.628 2151928.203 1577412.974 1626171.587 1527315.952 1334766.864 1473429.57 1577178.726 1322709.663 1504773.507 1482352.465 1616818.627 1370928.162 1512787.71 3460450.712 11129686.47 1517368.028 1426999.807 1519438.7 1431667.466 2289649.376 2747713.324 1582453.752 1339946.514 1378363.646 1540601.687 1555562.615 1645905.507 1580849.129 2827657.788 1574529.859 1119724.067 1536478.161 1590448.216 1516839.093 1302141.64 1819633.21 4474147.191 1630030.995 1765329.689 2555070.781 2260583.632 1322591.229 1260275.252 1149281.538 730526.7191 0 294319.4674 2785582.388 2409438.703 1204753.776 1254872.804 2085563.699 1696982.299 1955764.632 756136.9749 2163745.922 2467733.356 2140781.742 2409919.03 1821572.706 2439076.668 1706996.247 2032555.665 2344876.152 1896495.743 1914278.421 2435017.775 0 2879346.333 1352198.716 1254399.015 2221589.42 2213153.763 1942925.051 2108770.306 2802412.459 2502089.596 2547862.037 2406153.866 2746514.412 2103229.691 2259661.533 2501195.332 2471153.489 2404533.327 4278143.912 1721497.609 1728862.966 2329980.468 0 623091.2961 0 761941.1836 1248878.772 963561.0799 2460295.185 2246801.571 2700281.662 1697630.796 1891748.538 1966094.285 2638721.759 3127913.513 2822006.631 2838414.828 3104054.449 3055729.915 3867989.981 3242437.017 1698559.012 2756453.289 2219322.165 1944625.653 2644710.409 2333404.188 0 1306946.05 1592660.974 1425231.191 0 1003467.312 1535163.899 2015178.085 1374289.953 1489356.509 1879196.006 1480290.568 1697982.774 1556898.023 1664655.509 2206371.395 1993141.261 1726210.384 2498946.868 956782.994 425359.4407 602238.8207 1779503.838 C18784;C18828 Dimethirimol;Ethirimol 2M+Na;2M+Na Multiple NA;NA 441.2974 11 4;4 441.2974_228.5 1359665.43 1556233.998 1765988.85 871148.0273 1388683.974 1257385.16 1721475.594 881084.903 2705057.339 2477658.705 2866339.738 2097097.271 2220813.318 2222653.435 2593155.423 2790330.737 2437152.42 1771467.356 2990336.84 1641806.585 3265909.088 2132862.562 2832700.851 2002697.563 2192761.734 2281589.483 2359798.813 3156249.345 2054332.423 2378289.6 2378605.352 1952242.023 2871536.839 2145972.48 3247518.031 3618879.926 3147163.136 2543520.037 2178860.255 2531250.499 2477111.935 1517241.093 1983930.95 1960129.384 1461618.092 1792806.715 837335.8346 1778671.779 998999.019 1866133.385 1771697.507 2182948.435 2484376.172 2512041.807 2711540.23 2306108.648 836009.8578 3170898.025 1314848.742 1676663.669 1859998.131 2656004.632 1558625.282 1495338.034 1516337.362 1817398.71 2046035.734 1677460.95 2879720.752 2417596.915 2641161.191 2377862.295 2236075.365 1992103.511 2484697.087 2593162.098 1931956.907 1919245.691 2214777.157 2519004.189 2410260.331 2637480.079 2595054.737 2560549.717 1938854.385 2801100.877 2323784.639 2816433.103 3207198.328 2846381.204 2623382.636 2719568.925 2446453.663 2809267.594 2274109.253 1602250.951 1794900.374 1811992.81 1769945.98 1691687.642 1879621.458 1373451.216 2473381.077 2648707.168 1883451.364 2311144.521 2810929.611 2086047.153 2035101.133 1715481.381 2105163.095 1410928.634 2473585.429 2407272.932 1265991.715 822300.677 2655695.78 2999438.097 2430724.296 2324296.152 1268891.029 1465493.716 2034671.825 2629413.688 2358510.994 2210893.225 1430718.034 1985450.66 2272557.562 2703432.005 3062722.291 1590736.073 2147990.922 2777611.49 2800170.649 2711636.85 2217004.591 3389730.609 2340132.018 2522262.691 3371580.824 2190648.549 1302156.651 1698376.217 2670142.109 2741769.297 2406543.148 2316864.582 625325.9191 2699352.842 2581386.1 2963137.194 1527017.472 2689004.573 2426704.202 2446419.961 3507093.931 1814303.585 3183639.463 2479615.361 2564718.511 2686869.955 894449.4779 460926.4193 867299.1658 2652534.362 2275868.543 2845670.327 2981161.301 1818129.522 1758194.16 2190041.208 2534768.635 2069312.176 1805843.324 1819650.779 1936448.706 2648118.692 1296144.636 2029981.498 1866942.176 2162578.058 2261365.856 1105863.481 1762685.709 1773092.885 2083233.118 1545454.924 1452172.735 1746590.879 2466587.006 C18784;C18828 Dimethirimol;Ethirimol 2M+Na;2M+Na Multiple NA;NA 441.2974 228.5 4;4 441.3026_16.7 0 0 0 0 0 0 0 792419.7174 400999.0037 4038922.494 0 915302.8028 1791588.257 1357293.936 845399.4077 0 0 0 1481800.582 1438672.139 1427238.137 0 0 0 0 0 1558205.155 0 862135.3528 1789179.12 0 1142724.27 0 1453210.443 1766674.366 1504641.783 0 0 0 2653398.617 848169.3958 896625.7857 447552.8603 0 0 0 0 0 0 0 0 0 0 0 412149.6707 0 0 1203838.76 0 0 1212017.751 0 0 2572301.173 0 0 1463892.787 1477695.609 1788153.75 0 2033232.216 949103.871 0 0 2929796.095 0 0 0 0 0 1298098.727 1036768.501 1301116.704 0 0 0 1890688.754 1108511.931 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 930970.7983 0 3731887.673 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1720739.799 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 842653.7143 1877256.008 0 0 1215205.324 0 0 0 0 255935.335 0 2194684.095 1280300.233 926324.9537 1657260.631 1596034.329 875187.6035 256019.5934 265125.2356 1303509.011 0 262562.4126 1606190.334 0 743839.7843 0 0 0 0 0 0 - - - - - 441.3026 16.7 4 441.3152_27.2 0 1585393.688 2013020.746 1453212.777 0 0 1311519.122 1406512.638 1169683.739 1329612.771 1911781.499 1745356.757 2915399.069 1304007.133 4598363.959 0 2084408.076 2564330.205 3730155.625 3493752.284 3642060.685 2103298.53 0 4448001.423 0 0 2962420.98 3799143.613 2646519.042 7582259.589 3327001.678 1666822.361 0 2806055.995 2336355.067 4092966.389 4834468.22 4417962.395 940147.3538 1878339.868 2512792.321 1920382.678 1772288.543 637235.9037 0 0 2135187.842 2837167.102 5633456.071 688401.1009 1631591.322 2074256.846 0 0 2565417.171 2785055.393 0 4689290.609 3055985.247 1862901.407 1966487.354 1942180.549 4434727.405 1686700.169 5729296.119 2591689.139 2185064.989 1892287.632 2518802.925 1602935.658 4059378.136 2770283.974 0 0 1941515.094 2932618.368 3170345.983 2982518.936 2514878.301 3653437.142 1965827 2292990.043 2853527.043 2554276.652 2151341.006 6196222.544 2645524.681 2622179.454 2438388.19 1871218.394 2727742.564 3324773.825 0 0 2714902.555 904877.362 858044.998 0 1473774.423 3776799.593 0 0 1682209.578 3629331.478 789735.0006 0 3194042.997 4629400.537 5036591.092 2514157.781 1534110.347 1906744.762 3602859.326 3822876.017 3359008.522 3516619.873 1572536.257 4121548.353 1555154.159 5040659.496 0 0 2387341.416 3710531.922 3292317.049 4916671.622 3026925.23 2518140.631 3914194.155 903524.0902 1225344.123 1357701.909 4954899.642 3826461.35 1113617.506 4207962.138 2393453.694 2817417.797 1984648.276 2910264.5 0 0 0 0 0 0 1190476.804 1045527.33 0 0 2502975.73 3071611.641 1592104.315 2960466.314 2469698.588 1713458.94 3857995.254 4976728.362 3136167.144 2133704.478 2386053.343 1530235.236 0 1191020.182 3438338.185 3079556.306 8265421.651 0 0 2408652.694 3250236.162 3193036.72 2410753.199 2989861.038 2301350.33 2550949.428 1883923.403 4294221.781 2138574.477 2803819.528 2725353.077 2546910.264 2379166.445 1761195.238 872559.223 0 0 1247731.268 1304029.687 2739817.467 0 C06733;C14658;C14931;C15115;C15266;C15374 8-apo-beta-Carotenol;Pregnenolone acetate;3beta-Hydroxypregn-5-en-20-one acetate;16-Butyl-3-methoxy-estra-135(10)-triene-16beta17beta-diol;11beta-Hydroxy-6alpha11-dimethylpregn-4-ene-320-dione;11beta-Hydroxy-6alpha11-dimethylprogesterone;17abeta-Hydroxy-D-homoandrost-4-en-3-one propionate;D-Homotestosterone propionate;17beta-Hydroxy-7alpha-methylandrost-4-en-3-one propionate;7alpha-Methyltestosterone propionate M+Na;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple NA;NA;NA;NA;NA;NA 441.3152 27.2 4;4;4;4;4;4 441.3296_26.2 0 0 0 0 2777145.106 1549142.324 12328632.42 16871644.86 19775461.02 16090524.64 19870068.87 22549346.36 28444268.59 23522035.01 20899334.1 17658958.78 17104001.65 18670208.71 28826258.39 19736594.72 17011206.7 16058246.21 2232160.692 25098803.93 0 3132468.057 17106816.65 30245819.43 12222591.88 0 24416424.21 15300516.81 0 17418327.92 16534154.51 2158712.724 18018220.1 13560895.96 13349265.57 20068927.17 19269699.34 16912790.53 17385119 15490773.57 1167878.031 0 0 0 0 0 0 0 0 0 25150780.39 14876281.39 0 13312853.05 20357755.99 15667147.17 17470440.77 16634662.38 21804909.51 8214569.01 16565611.44 26313585.4 20575519.63 13960613.85 22120572.58 11604589.31 38880089.44 23484161.19 0 0 15105097.3 20399430.16 22749296.19 11997684.23 16118114.32 10377096.35 17423104.22 12622175.45 26827565.99 16736638.98 23839547.26 17026033.54 16873667.64 12627081.73 16433739 12834707.75 12144942.3 17258920.77 0 0 0 0 0 0 0 0 0 0 18034803.76 21642053.53 11309663.1 11094558.68 23232278.14 31217144.15 38150383.06 18953926.75 15656756.06 12264053.17 17459660.89 21761537.28 21217083.3 14903266.73 15096474.51 24601477.74 19987803.38 19667356.49 0 0 15379928.59 16713937.56 18371089.54 15949122.74 15772460.87 14622620.2 16553840.12 13862665.78 14414523.67 17112285.52 25967827.62 27825613.93 12652371.06 12761768.51 17945412.97 14772442.41 18957848.67 20681668.79 0 0 0 0 0 0 0 0 3559062.193 4047188.78 20024800.05 16621346.24 14308518.45 15898914.88 20508760.71 13153800.53 4944880.924 0 22461517.78 13813733.48 18528326.54 17632235.16 0 13568498.83 24182083.08 22890823.91 24838092.21 3698001.493 4609029.654 19634085.81 16695731.1 27816535.9 16778335.53 21113199.43 18639244.7 21431741.18 18879092.92 35376555.84 12834186.13 23834160.87 21970544.87 24847255.16 16376204.23 14860730.74 10659445.41 3826237.399 4207288.852 0 0 0 3808476.779 C05445;C05453;C05458;C05499;C05501;C06341;C15518;C15520 3alpha7alpha-Dihydroxy-5beta-cholestan-26-al;7alpha12alpha-Dihydroxy-5beta-cholestan-3-one;5beta-Cholesten-7alpha12alpha-diol-3-one;7alpha12alpha-Dihydroxy-5alpha-cholestan-3-one;17alpha20alpha-Dihydroxycholesterol;20alpha22beta-Dihydroxycholesterol;(22R)-20alpha22-Dihydroxycholesterol;7alpha27-Dihydroxycholesterol;Cholest-5-ene-3beta7alpha26-triol;Cholest-5-ene-3beta7alpha27-triol;(24S)-Cholest-5-ene-3beta7alpha24-triol;5-Cholesten-3beta7alpha24(S)-triol;Cholest-5-ene-3beta7alpha25-triol;7alpha25-Dihydroxycholesterol;5-Cholesten-3beta7alpha25-triol;3beta7alpha25-Trihydroxycholest-5-ene M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na Multiple InChIKey=YWGOKHMOJTZGBN-SBOSHUFNSA-N;InChIKey=HHVQPBXBALLUDF-VYSDRBBMSA-N;InChIKey=HHVQPBXBALLUDF-PUOAGSAWSA-N;NA;InChIKey=ISBSSBGEYIBVTO-IVMOZYHGSA-N;InChIKey=RXMHNAKZMGJANZ-DTTSCKGMSA-N;InChIKey=ZNCHPOYZMVVJCK-BWTOXAGFNA-N;InChIKey=BQMSKLCEWBSPPY-IKVTXIKFSA-N 441.3296 26.2 4;4;4;4;4;4;4;4 441.8026_28.8 0 0 0 0 0 576162.9387 0 0 0 0 1411587.043 2474299.962 0 0 0 0 0 0 0 0 0 3920850.344 2125355.195 0 323733.7006 323738.9523 0 0 1520291.316 14562142.19 0 0 0 0 1251245.136 13910185.11 0 1117191.917 0 1802910.316 0 0 1691750.418 1448445.515 334189.0802 322891.8868 0 0 0 0 0 0 0 0 0 0 0 2664139.257 0 2118062.524 2374000.422 2151993.428 4256590.203 0 0 0 0 0 1486889.105 2647322.142 0 3307642.161 0 0 4177358.759 4520069.243 0 0 5208885.603 0 0 0 0 0 0 0 0 1366333.345 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1379609.627 0 6699311.887 2937019.268 0 0 1962637.285 0 667386.1009 4956003.177 625485.5615 4504196.375 6503100.088 8694764.172 0 0 0 0 0 4304850.03 0 0 0 0 0 2019546.348 0 0 4417857.398 0 0 0 3464208.088 2151207.158 0 0 0 0 0 0 0 0 0 0 0 2451019.414 1893844.638 938827.5275 0 2100010.888 0 11872087.7 17015216.61 4320388.787 0 3010343.879 1509786.151 0 0 0 1864285.658 0 0 0 2459399.511 0 1750715.251 0 0 2566160.696 0 982464.9666 3789814.224 0 0 1216377.453 0 1507642.607 0 0 0 0 0 0 0 0 - - - - - 441.8026 28.8 4 441.8312_26.6 0 0 0 0 0 0 7484433.588 6505943.423 7552581.715 6115702.373 7153960.826 8865606.334 10881188.63 8250631.655 7408205.118 10219722.36 6570394.803 7240674.854 10006073.64 7149653.705 6679252.322 5991687.941 0 10934073.49 0 0 5730738.782 10673918.6 4550821.603 0 8699207.539 8368719.481 0 6483716.344 6447049.435 0 5815580.783 5702904.869 5207292.474 9612961.056 6617732.232 8367095.73 6199578.659 6098391.01 0 0 0 0 0 0 0 0 0 0 10695413.28 5712682.494 0 5106681.44 9527558.579 6382035.718 6754870.034 6578154.866 9681542.494 6302324.516 6788740.438 10734747.89 7391720.921 5623723.981 8816024.059 5215326.834 14387007.11 8912882.352 0 0 6822975.89 7806328.876 8272450.463 5443282.711 6179825.908 5699292.789 6782916.941 4507448.171 10580358.62 8152624.844 9059197.953 6479261.746 7661383.262 6717447.416 6486497.453 7302094.496 7502403.445 7380141.869 0 0 0 0 0 0 0 0 0 0 6821736.323 8549347.801 5129494.427 5176192.736 8951825.216 13564097.02 14436646.58 7159487.777 5998614.116 5077479.966 7735935.841 7733129.386 7710419.378 5266466 8377208.68 9140485.855 8287770.618 6982321.709 0 0 5582465.695 7890068.394 7113519.247 5583822.977 6634092.465 12069205.14 7059357.932 5431155.017 5511491.138 7411917.703 8823319.269 10675444.47 7275194.424 5556985.737 6457338.963 5987342.034 7015529.962 9516609.087 0 0 0 0 0 0 0 0 0 0 8076702.588 7442659.902 4921098.484 5666741.368 8389249.066 4985381.481 0 0 8916113.255 5007685.807 8321543.019 7364785.719 0 4904856.347 9757262.473 8903329.316 10008913.86 0 0 7930145.272 6671550.159 11278014.12 6309492.763 7593688.834 7555310.141 8613197.042 6697235.297 14467935.87 7601429.17 9536020.682 8302540.051 9555945.502 6617892.827 5288390.439 3932447.65 0 0 0 0 0 0 - - - - - 441.8312 26.6 4 441.8786_69.8 1535897.132 0 468064.0433 692395.8221 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 814519.3191 654834.3351 0 960561.9934 702742.7665 812680.1429 0 0 0 0 0 0 0 0 0 0 535496.7065 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 994081.3342 861147.3851 0 1017301.247 1134883.203 929864.2247 71532.89614 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1021539.049 1034967.804 0 842825.8057 847784.5444 835020.7291 367571.8422 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 958637.8609 832907.7798 531378.6186 1609511.534 - - - - - 441.8786 69.8 4 441.9002_59.4 0 0 0 0 1278489.515 1442503.937 0 0 803818.9016 0 0 0 2238072.564 0 0 0 1348446.275 895518.8135 0 0 0 1198332.175 693929.6884 0 1178920.571 1497031.89 1225980.133 0 1146640.251 1425554.892 0 0 1425394.927 1164035.872 472785.4916 0 0 1403135.973 964622.6954 1113879.226 0 0 994969.3602 609928.3294 947105.1191 1173215.519 0 0 0 0 0 0 698735.9423 841157.6734 0 0 754229.7681 665216.1367 1476925.123 0 536288.0014 1004339.847 3132403.328 918008.4558 0 549640.9155 0 0 1516058.566 1777529.292 0 1870093.953 702526.8421 826778.8888 0 0 1262067.291 0 910735.8795 1215541.929 897173.1283 0 0 1325701.296 0 0 652487.992 1089527.21 0 0 1144652.142 0 1396779.186 1134351.943 0 0 0 0 0 0 708552.6603 821842.3325 489793.1886 0 989186.988 0 0 0 0 0 1911222.838 0 1362493.83 0 1303820.145 0 0 0 0 755341.5237 738849.2474 781970.9407 743556.4429 1485670.255 603019.3761 702376.1403 780424.221 0 0 0 997447.1106 1187548.465 0 0 1185264.345 0 0 979933.3067 1003985.153 0 1156174.412 1505457.524 0 0 0 0 0 0 754267.7379 856527.2156 0 1697462.618 0 0 0 1135432.442 0 0 0 0 0 0 975283.6266 0 2268310.61 994149.999 0 710871.3148 755305.7097 878771.1719 898698.1844 0 662945.6533 0 0 0 1297637.942 0 0 806251.2043 1174212.363 0 1217523.737 750721.2492 1071736.769 1038334.19 999344.2892 0 0 0 0 - - - - - 441.9002 59.4 4 441.9242_65.1 0 418627.6704 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6771579.971 0 0 0 0 0 4224970.209 0 0 0 0 0 0 0 0 0 0 0 0 504254.2532 1757100.297 675841.9546 618747.4566 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 597580.6318 0 1905595.698 1692639.049 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261394.2562 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 731266.73 985479.2681 440330.2105 0 0 0 0 0 0 0 0 5096946.473 9180550.897 0 0 0 57542.60776 119600.6184 0 0 0 0 0 0 0 0 0 0 0 0 864498.2326 0 0 0 0 51666.60703 0 0 0 0 0 0 0 271879.1267 556541.3096 0 - - - - - 441.9242 65.1 4 442.0397_81.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 590776.6157 264937.5055 182622.4058 688307.187 558185.4136 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238031.7233 0 0 573895.4925 0 0 1038194.146 0 0 0 472759.9389 0 775727.3484 196067.2445 0 0 1855081.905 0 945683.807 0 0 267309.9674 0 0 1703676.28 423876.1109 650213.8051 0 0 0 0 0 0 0 0 0 0 0 0 0 471683.4375 0 890587.9076 649864.0544 0 763895.6241 0 1024818.073 0 0 0 371963.4283 0 0 0 0 0 0 0 0 0 255245.1864 0 0 0 342756.6 0 0 237373.6798 0 1018692.136 380188.8108 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 543106.3508 0 0 0 0 0 0 0 644437.5452 0 0 0 0 0 670058.2237 414661.9756 0 0 0 0 514086.5371 702290.0822 643145.9189 595974.6899 0 0 0 0 0 0 C00513;C11070 CDP-glycerol;MC-7181 M+H-2H2O;M+2ACN+H Multiple InChIKey=HHPOUCCVONEPRK-JPIUZIQHNA-N;NA 442.0397 81.8 4;4 442.0774_60.9 0 0 0 0 0 0 0 0 0 0 0 0 0 2692317.663 0 0 0 0 1282286.38 806975.3881 705059.6668 0 0 0 0 0 0 1062552.835 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366954.2308 0 0 1320546.98 0 2312180.193 0 0 0 0 637790.7398 999514.1141 1895650.558 538087.608 0 0 0 0 0 362442.796 0 0 0 0 0 0 1987957.516 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2551614.575 0 0 0 0 1156826.035 0 1266412.188 0 0 784043.2743 500021.5591 426613.6932 879046.3445 0 0 681637.8646 0 0 0 0 0 0 376291.4809 0 0 3918588.499 0 590264.3328 0 0 0 1035900.644 0 0 0 0 0 0 0 0 0 0 0 3465099.709 0 0 381750.7435 1060462.746 0 0 0 449029.581 2110151.638 436398.5067 0 0 0 0 934774.567 0 0 0 0 0 0 0 817280.5988 902347.2432 0 846298.4681 0 0 142129.8674 324575.7892 0 0 0 0 0 0 0 0 0 0 C10950;C20439 Prosulfuron;NBMPR;4-Nitrobenzylthioinosine M+Na;M+Na Multiple NA;NA 442.0774 60.9 4;4 442.2797_22 1853955.658 0 0 0 610512.4946 995331.9763 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248942.5693 0 204116.8303 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1098307.398 539965.3485 562298.9328 0 0 0 0 0 180504.7071 90698.32364 1232724.061 0 28079.88551 0 0 0 731908.5884 0 458163.361 0 0 0 0 0 0 0 0 591531.6792 316621.9363 101534.9192 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 860224.8386 0 0 1940899.007 696322.8522 0 0 0 0 0 0 152378.1808 186824.053 396973.7374 0 3042891.524 0 0 0 0 0 902942.1503 0 0 0 742168.0203 0 0 1161392.517 0 0 0 0 0 451620.2317 0 0 0 0 0 580958.5186 0 0 0 0 1196381.054 0 760093.0124 0 0 0 693221.2528 0 0 0 0 0 0 0 551021.6162 530011.7702 0 0 0 112162.9564 0 0 0 0 0 791031.3465 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1403316.499 0 624029.6031 0 0 456758.2023 0 0 0 466006.008 2002033.227 0 0 0 0 237823.1641 C01844;C17860 Pravastatin;Atractyloside C M+NH4;M+ACN+H Multiple InChIKey=TUZYXOIXSAXUGO-PZAWKZKUSA-N;NA 442.2797 22 4;4 442.2999_22.6 1658072.867 1725559.951 1635551.493 1671426.034 1739408.084 1572532.328 2329809.128 4334744.534 2819773.215 3407275.832 6126690.691 5425461.34 3615843.763 3161857.073 2968564.868 3173551.537 3080615.056 2783505.304 3738038.655 3703231.293 4440035.014 4242999.918 1806236.892 7824976.599 1708818.638 1825780.283 5071438.683 6020301.335 4523306.224 33619398.03 4794771.153 5074919.818 1738333.348 3439153.071 4513826.093 19236658.18 5657765.599 3604871.597 3458339.616 5358836.983 5525609.883 4943384.174 3186850.128 3803273.413 1658024.168 1656542.419 1645114.539 1599574.727 1573327.884 0 0 0 0 0 4031776.655 0 0 7299625.314 4385585.287 3148036.509 5164282.987 6163288.194 10442505.95 4780918.274 4261755.138 10435320.94 11303025.04 14330954.63 7870030.132 6184711.359 11605444.45 11098679.15 0 0 8244381.266 10322318.57 11299701.5 3570073.377 7102668.77 7630841.568 5562377.432 6491555.303 10970428.71 3409999.589 7412608.092 2772919.936 3998234.413 5204850.951 6177931.752 9053225.855 3321254.312 6878128.987 0 0 0 0 0 0 0 0 0 0 4696433.338 4996284.032 3975832.978 5059800.232 8313759.129 13916353.8 18358421.84 5331243.265 2972321.278 3450171.618 8024062.825 12665754.84 9899125.815 5841804.324 7576914.35 13196706.6 6952954.832 5704491.132 0 0 3127247.057 6113528.367 4578396.561 0 6256709.166 4533462.383 7565889.259 4009024.888 3303531.34 4809896.354 7250190.708 9366019.277 4597980.569 5172361.625 3993099.455 4030063.321 6068104.318 9462777.297 0 0 0 0 0 0 0 0 0 0 8156917.142 4677357.956 2643528.624 3053455.881 4996636.735 2185847.009 14397753.66 19020284.83 12478992.3 4980978.509 7992477.229 7073329.013 0 2855244.046 11188948.6 6719881.712 10648050.27 0 0 7817491.712 5169216.357 5077412.253 7558489.891 8771347.391 11010676.1 9099896.717 6847015.598 5810566.27 9071042.121 4198070.603 3070993.079 2930890.417 6528753.109 4815462.966 3211075.46 0 0 0 0 0 0 - - - - - 442.2999 22.6 4 442.3191_28.1 0 0 0 0 0 0 4307926.154 6226740.659 6986098.61 6261423.114 7513111.969 8097681.245 7466180.009 6135664.836 5382141.224 5218885.409 5676617.281 5360672.267 6761240.213 6331029.306 6438645.276 6841448.55 3270757.092 10096239.52 0 0 7012140.191 9320772.258 5124215.124 27383621.3 5703322.212 7859663.316 4051229.164 5607844.663 5606130.294 29609767.15 6222329.038 4257942.105 4898150.327 6002894.827 7230995.825 6402322.207 5723704.397 5798665.516 0 0 0 0 0 0 0 0 0 0 8888742.944 3015132.706 0 8399672.109 4415480.131 5179045.005 6496072.41 8381860.915 14528468.28 4658576.75 6473507.666 13207846.65 11006813.57 4880814.307 11468141.92 6141335.092 18375700.85 14572317.03 0 0 11556182.17 12416136.56 11659650.56 3915410.464 7768640.31 0 4646882.024 4683228.437 13312992.59 5487705.235 10607326.55 7037881.301 3100305.73 10296306.94 5966823.301 4681168.145 4639219.783 11034522.75 0 0 0 0 0 0 0 0 0 0 4726740.182 9539625.153 2163086.527 3439896.536 9556133.075 15619481.61 21414225.73 4519808.598 6693722.405 5329099.31 7402392.404 11208923.15 11986044.31 6219438.311 11269616.12 22132858.58 7187905.127 8971912.289 0 0 7010065.672 7077561.599 5455246.03 2481186.388 6964445.927 3806664.639 5808328.209 3438584.322 4725115.301 6125067.849 10027877.68 14642738.36 3861118.44 3438565.242 4556104.978 4614243.071 7182014.321 9811644.886 0 0 0 0 0 0 0 0 0 0 8837368.112 6547946.852 5178834.261 5282728.483 7164330.903 3845934.052 23719638.64 28070430.2 9901062.974 4745194.68 11022930.76 7911190.628 0 4087848.901 6889849.898 8256190.236 9935628.993 0 0 6000305.727 5218420.518 7565050.243 6545261.297 7912822.395 9239763.59 6785135.706 8874675.442 12707060.49 5419870.466 7729221.176 6028670.449 7894194.856 6962063.904 3656764.392 2824405.333 0 0 0 0 0 0 C17651 alpha-Phocaecholic acid;3alpha7alpha12alpha23R-Tetrahydroxycholanic acid M+NH4 Unique NA 442.3191 28.1 4 442.3373_20.5 1527407.887 1678494.531 1650853.927 1705582.834 1705283.479 1721140.815 11041087.06 18014942.12 18419217.94 14976154.48 24089803.72 25894118.22 26485933.67 14141643.95 15499932.64 15216353.75 14014630.8 13499571.5 22146985.79 17403046.83 20253889.91 17833504.73 1759186.944 38897724.67 1740150.772 1643782.407 26384293.1 38839399.25 15620845.32 21298370.48 22963681.31 23529848.55 1703609.568 17260797.02 22843114.75 14319561.7 21550486.58 14397209.9 17052741.79 26603709.67 20878275.94 20930036.8 13575026.08 15250920.63 1556937.442 1559067.649 1655243.647 1628455.054 1616677.454 0 0 0 0 0 19217707.56 10631692.81 0 21845882.5 18661442.67 14006503.16 17711287.64 17206817.97 24726412.55 13324925.05 16463965.87 28631265.99 24174121.91 13819267.56 25821482 20763146.04 34488041.24 29755089.43 0 0 21803172.36 31219036.99 29329549.35 17551004.14 23575974.4 16113398.85 17198306.49 19824829.92 26534968.31 16963654.23 20800104.44 17676109.09 16018361.62 21867636.77 17116020.73 13874851.22 14317914.63 21414932.79 0 0 0 0 0 0 0 0 0 0 16507064.92 23001797.39 14252566.17 12290127.46 25587201.56 37590110.46 39566062.83 20743635.08 16152793.18 11663226.76 16566194.43 24245580.35 27767948.91 18040362.43 16922508.59 29162511.81 17792265.39 20099033.15 0 0 18075716.38 19050114.23 18740638.25 9075504.691 16121730.45 17881214.04 23182098.49 15525933.38 15432229.74 18266240.7 28330718.5 31873651.74 16227471.17 15046816.66 12732273.54 17910873.41 21304236.39 25537102.41 0 0 0 0 0 1539976.672 1565906.019 1541799.103 1578654.615 1607483.879 20589043.27 17750537.15 9511687.082 13871354 19490965.61 10043772.8 1549064.432 22737348.81 32632839.5 15882967.76 20627970.4 19510025.19 0 12330149.07 32579621.9 21983440.69 32011809.27 1497270.792 1656806.563 22685217.55 16454025.92 24020231.89 20484891.4 27438618.47 23452039.09 28703578.84 21921043.55 37130439.34 17636107.06 18839451.54 18640929.1 20121927.29 21031244.94 16026386.27 11199244.7 1498395.617 1460158.252 1491710.272 1485658.348 1497130.516 1492000.118 - - - - - 442.3373 20.5 4 442.6245_58.7 0 1939825.447 1425836.777 2176949.322 0 0 0 0 0 0 0 0 0 0 2734979.631 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2723796.98 1591699.974 2446955.959 3523423.349 0 2227176.905 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1649420.854 5241157.391 4746575.142 2052971.231 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2646389.229 1645717.897 3433063.517 3045959.604 3682459.144 3208033.444 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2069554.706 1856179.979 3554042.663 0 - - - - - 442.6245 58.7 4 442.6512_104.7 0 0 0 0 0 0 1273770.152 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 738874.8569 0 0 779984.8243 0 0 0 1003544.779 0 0 0 0 0 0 0 0 510894.8044 166677.121 0 333581.2293 414403.7579 456668.3996 0 0 368550.7571 0 0 500709.8222 289205.4137 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241504.1843 0 367698.5666 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257814.396 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316519.2497 203667.0195 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1146696.067 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C09992 Wilfordine M+2H Unique NA 442.6512 104.7 4 442.7201_55.5 34561766.72 30733234.06 35839355.64 30535376.9 68111451.46 68525826.88 57062377.42 64431711.54 68323886.21 72067007.64 73858254.4 74035827.26 65148275.67 70199623.98 68502305.47 74301325.09 67160198.86 61892552.49 77954399.82 69884007.86 63294914.23 80539313.22 49173716.49 74162325.97 70864114.82 69580590.92 65742893.82 65930113.08 75904585.52 78102696.18 72209183.61 69560562.87 66087124.59 75557294.56 75170696.73 69528285.99 70073524.92 73400842.44 67576526.73 72540988.65 75624980.19 79622017.14 81341757.38 79167285.24 68804868.37 74226281.08 32603100.5 35169679.91 33767619.39 38395046.37 40344756.24 41079672.36 56623963.5 56263563.64 77400257.96 68720688.44 68341072.81 69652838.72 74022811.37 71891088.88 72351061.17 75226955.66 87692922.17 93788747.39 68032631.38 63232748.74 64554747.83 68043336 67835443.94 68569900.56 71171700.3 72276709.53 49176331.57 50561396.65 68813087.8 75511607.13 74037457.5 64369807.54 69006363.93 70771223.1 70011692.19 72213547.63 71262400.1 73931788.73 74996447.31 72095475.38 70175724.53 69759634.44 69082088.09 74528789.42 68494249.48 70212266.1 63820666.39 64573774.6 22847534.92 25593939.76 34956719.89 35319515.51 25732062.05 37107668.79 50138031.47 48625297.32 76705393.24 70194733.78 71210568.95 71660763.7 72387417.43 81539976.47 81654889.91 59151435.11 71556414.17 63895800.21 82014923.16 72722599.31 67361878.85 70270536.03 69282326.26 73498206.48 71390039.19 73208883.14 48629966.33 49433226.21 73654370.12 72265935.29 69788118.66 70817026.18 73579753.65 73474156.99 79578673.9 70189859.5 75505221.3 69779023.67 75676106.19 67153345.29 75748236.47 69649390.66 69636806.72 70295838.73 77068027.94 71930237.03 61876034.27 62326058.81 38606859.05 28056490.09 28030831.11 41027697.32 45705046.74 47145324.19 54519642.23 55120565.49 74771606.92 66149435.07 64201698.37 68136130.08 71722428.19 72286513.44 74542718.85 73116940.05 66750366.39 69838669.41 76804522.73 80542170.14 34994571.7 17255194.1 53909014.7 69018905.3 70865390.19 54398483.44 53827249.84 76939514.13 75048802.79 73422483.3 60157703.9 70001130.8 76829748.06 83405441.12 73146590.23 68053431.96 92690608.84 71274212.63 72297274.23 73535031.15 75876639.11 72119037.45 75473770.17 65374579.02 65085287.06 39810588.08 49589708.86 45888631.16 64621477.12 - - - - - 442.7201 55.5 4 442.7972_51 0 9203655.625 745967.004 2447362.965 0 0 586739.4745 780232.0801 0 0 0 0 660997.5816 0 0 0 0 0 0 0 0 0 0 1945065.388 0 0 0 0 0 12578025.13 71769.33506 0 0 0 0 398140.9503 0 0 217080.6609 0 574522.705 0 0 517503.7648 0 742893.5642 1799747.556 1686464.39 6832577.755 14134673.2 0 0 377565.5749 1157914.014 328640.5708 531505.7899 716029.7331 652763.1223 990067.5557 1978868.503 1050068.567 0 0 0 1043995.507 890899.5086 725598.0229 0 397169.629 0 1274719.885 0 705031.3898 572820.5199 988487.4026 0 0 487044.9422 0 1601362.392 476965.1189 1593333.183 5397337.757 0 704583.3313 0 696537.6936 991528.2265 919888.8953 830482.1767 1004478.611 3586759.012 0 0 0 0 6798625.119 11381820.82 0 0 0 606994.0539 0 0 0 2514401.779 0 1477765.925 869602.9534 0 0 762336.3053 0 0 2302315.148 68327.2352 390652.1201 909558.0262 0 1161564.963 598424.2295 1042923.841 0 0 0 0 1026460.426 0 0 0 232998.0677 0 0 0 0 1112160.58 0 1624798.912 0 1092614.381 283116.1247 0 0 1744999.572 3414108.412 1501938.69 1041935.946 1427057.459 937787.6107 830625.2162 730916.5598 991149.4544 1602384.079 0 643335.909 1024387.776 5310795.841 5175396.34 546983.732 0 0 751666.7216 0 0 0 0 0 946811.9351 922223.0255 0 0 0 0 785706.1658 836342.4545 0 0 746750.2489 0 0 752829.3077 0 0 874102.1027 723026.2567 788274.8526 730084.611 9796251.9 1388217.111 2592527.976 0 - - - - - 442.7972 51 4 442.8203_31 0 2617170.271 0 0 0 0 2024987.807 2387535.162 2561473.893 2199502.734 3431961.61 1953407.464 2808062.899 2305160.39 1614365.683 2221514.239 2283342.062 2498330.015 3183190.358 2816103.249 2841534.039 3340550.746 2655358.145 2913625.23 1310362.502 3367101.084 3550520.027 5545372.442 931747.6529 9719268.002 2395750.313 3285814.85 1571571.674 2500261.775 2591551.474 13915214.34 1815484.124 1647646.518 2019058.611 3687048.411 2320426.352 3613120.784 2432566.546 1733800.168 1387229.23 1278178.016 0 0 0 0 0 0 1588579.603 0 3426209.856 3257856.415 1448779.822 4029465.932 3463641.257 3370724.06 4721393.097 2132372.362 6742680.599 0 3770120.737 4988541.998 1616821.84 2259677.082 3547222.022 2821832.533 7860215.24 7570864.641 0 0 4217842.987 3756472.537 4614020.377 2378223.191 3577836.514 3365455.198 2838613.722 1595058.511 4665947.949 3837406.208 3107652.422 662024.3987 2799195.594 4449005.664 3367150.827 2554067.666 4545110.88 4898049.272 0 0 0 0 0 0 0 0 0 0 3953429.079 4905923.192 2190950.403 3246027.845 3672910.956 4754523.429 7534605.958 5750377.139 2715780.514 2120717.008 4463796.595 4104750.118 5979073.1 3763278.876 3255696.155 4188240.109 2366445.264 4584227.393 0 0 3021834.637 2294722.209 3674650.5 0 2289195.284 0 3666349.447 678873.1352 1219319.273 3468823.577 5718755.275 7066328.807 1800008.051 2925993.374 2935216.767 3298584.425 3479228.336 3271960.004 0 0 0 0 0 936710.2715 338449.5648 0 0 0 4667781.922 2584044.538 2021998.417 0 3750111.027 1914318.183 8780986.237 13726246.27 2771996.654 1884571.674 3208479.201 3375757.56 0 0 3345895.434 3689609.59 4519682.712 323577.3609 0 3941546.958 1841983.909 4256956.66 3028604.634 2421157.51 2770452.497 4376509.671 3516786.437 5035837.435 924323.6752 4179968.59 2606470.263 3905710.004 2668811.055 1864717.444 1817484.593 2529782.196 1079909.288 0 0 0 1957162.707 - - - - - 442.8203 31 4 442.8686_17.5 0 0 8748287.614 0 0 0 162626.3307 0 0 133003.5687 1447283.473 0 4559708.384 82460.66461 64548.42471 0 0 77171.05965 135495.9464 0 112242.955 0 210898.0859 5001494.112 250487.9234 288165.8554 289580.909 0 386791.7597 9752508.014 201119.3595 234556.1902 362148.0703 236241.5896 413174.0247 8698709.593 361246.9174 351268.4761 460454.9178 502052.4589 324351.6082 569646.2306 249435.7665 267558.6813 419109.05 457459.5993 0 0 0 450021.2222 466440.2978 481264.7382 911845.9019 533583.6104 431712.0589 1103485.967 552860.0778 537571.952 552841.4603 472697.8241 562599.7638 965153.3939 547431.5729 526889.9204 468621.5212 470731.6471 1221200.529 795759.4329 564561.3539 492537.2706 542412.1148 1406964.458 572743.9097 587446.9312 565385.1138 2047964.607 765124.9002 394733.9274 478167.7464 512099.2074 462882.7235 465350.7654 430911.2336 521222.8947 870404.0063 532481.6663 879165.3256 532997.5618 591713.3222 619790.5026 570669.8047 559931.5156 563251.6485 541618.8446 9626100.27 9794054.472 503614.4534 398835.2272 9141740.206 360279.2826 427285.1835 452584.8027 334674.6212 440129.6445 435583.9412 420784.9083 404448.9234 1594368.108 1315858.652 890140.0053 388141.9464 0 0 2442663.813 407867.5825 0 1719220.933 2512145.85 556066.1458 0 496900.6336 484270.738 449269.9731 449297.2543 0 403462.1985 433295.3194 0 0 795917.4392 618620.1582 320158.0689 0 394255.3361 0 382568.0784 1445930.691 428561.7561 352897.9535 1456344.484 410022.1008 0 368162.262 8459578.737 433722.8388 0 0 0 0 938535.4004 0 0 0 0 6631248.849 0 0 0 4490948.888 0 6228136.703 0 0 0 0 0 0 278228.2869 0 4126891.901 0 0 0 0 4458952.685 0 0 0 752612.4223 0 0 6582646.2 0 0 0 0 2530218.088 0 0 0 0 C11510 246-Trichloroanisole 2M+Na Unique InChIKey=WCVOGSZTONGSQY-UHFFFAOYSA-N 442.8686 17.5 4 442.9041_58.8 10973632.13 2893312.66 3063181.345 3233409.279 20404340.67 23508208.2 15646856.08 16983204.26 15312643.69 16974395.34 15903237.01 14991119.18 17157962.47 19444182.64 17720206.81 18887593.6 19932495 18792097.33 19416860.09 13082144.2 13802795.14 24482878.04 15990100.72 16281882.8 19885122.29 21016785.07 15869315.78 12343443.07 18411665.86 19816691.33 19308875.62 17661231.43 20194340.25 23663329.62 21331613.54 16576992.68 17250136.23 21177063.19 17277651.63 19220901.18 20349661.66 24938108.97 20776080.17 20847816.53 20777490.11 22437650.48 2862340.382 3134274.164 2608329.881 1896527.954 4424286.449 4185440.218 16753423.09 16826031.37 17646694.19 14984985.02 15185184.09 15892500.9 19694270.37 11621417.89 16610969.65 19518143.14 22796095.68 22214439.21 18235086.85 17131429.77 15083156.87 14967065.19 13621924 15710705.96 21220601.72 23266763.05 15693955.26 16254918.09 18392809.95 18842288.67 23471929.15 15732096.72 20136727.55 18184802.66 18761939.15 21059377.16 18996279.27 20344814.9 22741251.48 18519217.34 18481121.86 22623486.95 19191477.23 21924174.14 21404620.39 19104222.29 21705672 21661503.76 3241980.05 3064871.543 584930.1696 2503731.635 3735719.684 3831551.126 14207166.6 14340025.95 16050975.03 18585054.39 19699802.95 21257196.35 17146596.01 24728667.96 21192779.28 9364461.419 27578234.66 12071693.95 22379610.79 16189872.52 17136184.62 18573291.6 19334586.07 16876335.27 17236866.72 19035127.56 14291586.87 13881648.17 17771200.8 22224876.1 17504835.9 17791728.99 17533838.47 21138847.9 21408302.1 16584041.78 20382313.82 20341200.74 21158083.67 20759520.3 19864166.94 18184957.78 17878246.59 20887352.04 19134169.52 25882456.05 18320655.17 19063322.29 3399707.746 3559982.976 2079948.454 2104428.158 3816867.966 3603953.993 14945378.87 15080655.64 22453044.54 17957603.13 15055493.14 16910086.92 17809008.39 21477632.28 21686513.78 19196134.77 14508484.75 15283426.87 24056308.78 20813270.44 19272408.93 20237752.24 16822801.61 19156618.59 19402489.01 14113361.46 14174088.78 23966365.8 21144393.22 17611822.89 14364898.4 15132616.93 19725656.89 24726289.11 21135852.4 16437340.11 27856425.88 18280638.69 18206612.5 20503449.46 22638048.95 15972813.17 20951222.39 18291945.34 18272380.01 3717573.025 3916050.939 3050593.904 11755960.36 C19211 1-Amino-24-dibromoanthraquinone M+ACN+Na Unique NA 442.9041 58.8 4 442.9321_72.5 0 0 0 0 5211124.552 3777992.833 904223.8378 0 0 1858988.335 2643389.298 0 0 1121342.121 715615.9301 1795944.235 717622.8335 1008512.662 0 1893642.777 1128041.748 2075063.519 1039126.696 2595393.776 5307190.118 5184040.544 1064049.986 1888549.118 1977944.296 0 1920423.521 2078946.152 1914717.75 1395009.454 2289016.667 0 1440422.409 2150550.786 1539731.083 1752723.776 3118038.667 1999995.766 1723573.065 2075643.65 3691222.763 4292440.356 0 0 349737.5402 0 0 0 80595.88132 2517136.481 2835853.346 582726.3077 1489096.44 1920692.175 0 2825711.269 532928.802 1763531.812 3177409.871 1814720.019 2354175.024 1570062.627 544891.0613 1222847.858 2258339.987 5101529.539 2168457.262 4554795.665 1296245.757 1140564.719 2495076.456 3641393.321 2411605.891 1253874.62 2715739.298 2761767.533 2405265.002 2611587.015 3071238.778 3303042.101 2196717.185 2409894.474 2362592.049 3057085.731 3079117.557 2795803.142 1265397.482 2339294.4 2843686.265 2617635.386 0 0 0 0 0 0 743165.0702 1356972.388 4451556.368 1500216.283 1109660.799 1554014.509 2129831.906 2454440.331 2313304.283 0 2704090.842 1421694.337 3842227.268 1938085.656 2811536.069 2362558.66 2106775.758 2410140.542 2585098.946 0 784557.4081 926343.7488 2903896.298 2972672.324 1844628.843 3018896.466 2376253.649 3269642.194 3941967.149 1043952.199 3044485.968 1761580.549 2719288.506 2056681.852 3319345.049 2132034.918 2419362.783 3072863.691 3740892.008 3186844.118 1831248.882 1669503.08 0 0 0 0 417703.9987 454210.2862 1299932.243 1532039.213 2092229.335 1350969.431 1196976.67 1982428.844 2064891.36 2047869.235 2724318.374 2121296.348 1803617.999 1550131.91 3516991.434 5266197.922 2427204.141 1622764.347 946147.3777 2235718.262 1831216.234 1403484.779 1478234.036 2886806.908 2655674.259 2726758.867 1742778.357 2193209.858 3102590.179 6423581.17 3647040.707 2702447.229 4596511.002 2183348.159 2009199.739 1536179.383 3080572.921 2634931.367 2618664.654 2219566.563 1896902.985 424489.151 357443.4237 136314.5918 986865.2408 - - - - - 442.9321 72.5 4 443.0708_63 0 0 0 0 0 0 0 0 0 1427049.047 1884418.874 0 0 652090.5286 0 499388.3818 0 0 479421.6601 2836747.158 0 0 0 0 0 0 0 4185685.487 0 0 0 0 0 0 0 4297420.397 0 0 605391.6531 0 0 0 0 504227.7748 0 0 0 3153087.034 849331.7111 0 0 0 0 0 0 1803468.925 1337845.675 0 0 0 0 482904.4602 0 0 0 0 7256869.317 0 3614272.196 0 0 0 836057.1748 1756786.1 1034760.63 0 0 2048396.545 1633539.489 768479.9345 963571.1056 0 0 0 0 1981732.032 0 0 0 1150437.732 2277344 1530151.392 0 0 0 0 0 0 0 0 959381.6064 926350.5355 580279.4224 0 0 854950.8251 0 0 0 7433977.983 0 2708926.292 0 0 0 957859.8662 1185534.704 0 1019474.695 0 784908.2015 1071630.819 1582068.348 0 0 0 1006764.449 0 0 0 1018190.335 0 0 1081438.238 0 1293879.084 2426344.219 1179981.145 1715231.68 0 867430.9942 864979.4523 0 0 0 0 0 0 1746185.571 996205.6144 0 5621718.359 1853200.446 1328977.322 2491999.799 0 0 0 0 0 609386.4081 1068428.249 0 0 0 0 766841.4382 715360.5314 1049819.776 0 0 0 809853.2105 2299808.492 0 0 0 0 0 0 0 0 0 1520638.968 0 0 515475.1432 0 0 0 0 C01111;C03486;C04187;C08560;C12418;C12419;C18543;C18631;C19464 78-Dihydroxykynurenate;CDP-N-methylethanolamine;5-Methyldeoxycytidine diphosphate;Musca-aurin-II;Muscaaurin II;Dihydro-NAME;Dihydro-nogalonic acid methyl ester;Auramycinone;Flupoxam;Nogalavinone;Nogalamycinone;15-Naphthalene diisocyanate 2M+H;M+H-H2O;M+ACN+H;M+Na;M+2Na-H;M+2Na-H;M+H-H2O;M+2Na-H;2M+Na Multiple NA;NA;NA;NA;NA;NA;InChIKey=AOQMRUTZEYVDIL-UHFFFAOYSA-N;NA;NA 443.0708 63 4;4;4;4;4;4;4;4;4 443.1151_75.4 5658382.88 0 0 0 8923684.096 8879674.087 2411258.613 6430519.763 10421734.99 11133730.48 12120695.29 15752860.88 11215341.73 7239353.453 5580341.683 13324071.43 9353488.468 1964862.862 6120138.918 7673703.869 13058543.61 16121171.35 7865972.496 10214556.67 8152025.63 10009684.8 10638735.31 7518458.342 16114769.09 9827855.702 10490195.57 7971678.036 11110616.15 12469402.59 12522301.25 5282144.929 16233687.1 13547388.37 7293674.717 9335812.702 14889597.16 17615811.54 14905153.66 15750627.07 8706373.384 7714312.566 0 0 0 498581.4912 701862.7729 708257.726 1968702.327 1889435.11 8405577.025 2924386.922 8564926.149 6970027.027 6727001.188 14327454.53 8645483.492 9264826.642 15543335.53 10063671.47 13897606.02 8410996.273 3311237.321 16210172.6 9867032.071 13751148.14 10242881.16 7025271.314 1487896.866 1637859.837 12090528.32 14115426.15 8940930.242 8573349.816 5981480.48 11400017.99 13864933.53 10047229.88 17628371.8 18680991.64 9635516.026 20738402.15 12839960.66 8780260.151 10861029.91 15078726.13 6196743.987 12415320.32 8256481.615 7157435.679 737568.5281 616134.5143 1596158.062 2967243.654 1240306.703 1464430.887 1806636.034 1602422.608 12846460.84 4860304.79 13540509.34 7037725.702 15631624.22 7616266.653 10028509.07 4369918.583 15132139.77 9662085.917 10321130.91 13125551.45 8132899.043 8110982.771 7873490.667 10105679.28 11370162.53 10948288.58 1507068.009 1432159.469 13310336.94 11532886.75 14934104.34 10723664.8 11418457.26 8966112.636 20848660.39 18253866.21 12108883.16 12005290.71 13426374.51 7411582.821 22730202 8507820.863 7893939.52 11411415.45 12307422.52 6941440.227 5646497.635 4021235.493 1114463.883 1007108.182 936204.4598 1702458.548 1900282.376 1701832.637 1982615.351 1840032.29 6001578.426 4330865.372 4887221.362 4603825.798 8131316.743 8286286.448 10548796.57 11506672.15 9821773.725 11720374.95 10697773.5 18059555.08 5729083.004 7650302.987 7247241.701 12379960.04 6026556.188 1991206.448 2077888.268 12556226.97 12510627.56 15534691.04 4806416.132 11211000.02 16663257.59 21735936.7 11761802.11 10579987.83 22416863.32 13880393.4 17323309.13 12123306.4 12454216.87 10629229.44 14721517.9 7750392.949 7056890.173 2134602.177 2085701.843 2096305.149 10351241.11 C11674;C14918 Secogalioside;9-Bromo-16alpha-methyl-pregn-4-ene-31120-trione M+Na;M+Na Multiple NA;NA 443.1151 75.4 4;4 443.2405_10.2 856213.8338 9238.122211 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27016.82546 0 0 12156.48829 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 125918.7333 0 0 0 82126.8007 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177167.2484 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154689.6249 0 0 105305.6199 0 0 121944.805 152891.2012 150465.1365 130907.1571 0 0 123778.0024 0 0 96151.52689 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 109303.45 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72621.47883 0 0 63329.79326 61291.28753 0 0 0 59026.51568 0 0 0 0 0 0 0 0 0 0 0 0 0 62759.48445 55960.10325 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 726371.9692 C16931 Cinobufagin M+H Unique NA 443.2405 10.2 3 443.2669_261.6 1255722.801 939136.9973 942558.2602 2173265.542 1023584.1 788376.1808 988048.0647 491756.2687 305846.2807 360681.3415 566336.2931 710831.8784 294573.4273 445405.325 681422.9939 400144.3731 472030.0359 665712.3685 530691.9546 566066.3766 646963.5022 421498.7495 523986.5484 611842.1869 333618.1365 338410.8342 486306.5502 601830.5445 484234.1491 625639.1432 462283.0269 732498.4357 531104.0335 1136261.725 411768.5502 409200.9821 447358.8573 653660.2634 377222.8485 673662.176 487314.8946 382804.4034 539358.0973 453618.0849 369006.9668 494615.1256 476411.1351 446270.0662 534052.7024 1274530.091 773661.386 1220413.719 429274.0487 663392.5389 1306568.638 557943.5354 966159.6189 777971.5549 497181.9229 472859.4523 781306.9385 523938.5443 822873.1132 463481.9578 495642.0824 211210.3102 513443.4865 551881.0895 435842.708 754356.485 612484.7807 639679.6877 255614.3083 430201.2412 94412.17596 485833.2249 866121.4738 873346.6961 481810.343 645654.736 501551.15 612621.5015 404419.4051 993062.0471 548830.3968 556920.7248 587526.2984 204976.9632 731042.5471 447734.8282 643484.9411 1078348.832 254761.1008 402221.9199 569165.031 683840.963 910081.9944 526933.6301 368988.2885 1056824.671 177513.7646 277993.1412 636816.5031 652018.1545 550993.19 728479.0284 652235.2843 576452.8423 0 971882.3129 555093.7848 441614.6503 937916.5024 130273.0335 938447.8782 588694.0277 0 891001.0712 613335.1006 1126494.12 483897.3213 803503.2927 597817.4267 861539.3222 757833.3969 843568.0816 737814.0303 228769.6203 723085.9192 860978.7325 930553.0391 268071.0993 1099151.558 923887.1545 555140.7638 588536.1151 581801.5386 667736.18 845650.9485 1043649.63 739396.3143 470371.3197 837985.4773 462509.4448 783564.0666 858886.791 866933.8549 283427.6111 451375.5867 558251.464 724153.4861 647768.6638 1216416.447 830120.0507 390747.5348 564685.2248 273133.0044 0 714209.008 756005.17 460732.9804 1152151.537 93674.5995 491312.6483 220748.6936 408564.4054 563072.5112 692621.6727 498150.5699 1030170.027 1077279.42 508008.3999 843084.6337 728886.1169 192059.3666 559329.1607 545818.3613 644542.2541 680055.9455 903929.6003 691423.5333 655993.7392 1085170.871 949706.4614 561223.6277 600587.7515 388119.0159 792246.4295 512342.7643 912449.3967 591999.5798 C02029;C07996;C10564;C11292;C12891;C14212;C17411 Dihydrozeatin;2-Methyl-4-(1H-purin-6-ylamino)butan-1-ol;N6-(4-Hydroxyisopentanyl)adenine;Dehydroemetine;O-Acetylcypholophine;N-Acetylleucyl-leucyl-methioninal;Acetylspiramycin;Spiramycin II;Nafoxidine;o-Methylpsychotrine;12-Dehydroemetin 2M+H;M+H-2H2O;M+2ACN+H;M+ACN+H;M+2H;M+NH4;M+H-2H2O Multiple InChIKey=XXFACTAYGKKOQB-ZETCQYMHSA-N;NA;NA;NA;NA;NA;NA 443.2669 261.6 4;4;4;4;4;4;4 443.2673_23.6 867984.998 448387.2713 2641527.93 2954837.626 562636.025 427303.0113 711199.7431 497076.3788 282301.1002 273549.2659 452886.1298 713962.2508 329702.5145 619131.4865 720610.7164 287648.8681 833092.0528 1466748.362 2392239.97 541906.7416 525438.622 309246.0862 459104.4814 372171.103 409261.098 363215.7713 481115.6782 509184.1145 316050.3658 953319.296 696852.3316 853088.0231 346265.5193 2458396.14 289336.0906 433970.2613 435424.6056 567718.4034 497371.3898 695206.2903 659926.0979 455829.2565 582092.5465 303601.1398 561825.6477 575843.3693 1837500.204 460453.1034 323630.1031 383415.6275 2207722.714 0 418826.3372 791269.1047 583324.0109 787920.8392 1731727.206 1198444.974 1235489.315 406804.012 542364.8715 333693.1803 876923.685 239955.3252 336973.5395 716913.6476 388016.7643 125066.5982 472323.8896 379631.3065 116719.4589 1053014.904 375703.4121 560467.2357 469123.0777 95833.179 1254120.379 982156.1363 450607.4552 981149.1829 819276.5727 1455987.859 649970.1629 1564410.451 358040.0137 195323.9102 549222.4376 123269.5065 518202.3552 554713.632 882188.3634 612236.5728 672112.4668 380888.058 3252989.338 1357670.209 383979.2498 0 2033724.364 2868242.584 291218.1202 203549.1502 989979.6842 677527.9802 304960.222 972454 569047.186 725573.2509 0 1590309.402 2316413.843 799251.3979 534220.7863 598106.8501 1216568.616 596750.2506 564590.9025 710454.1905 919810.2709 487538.2228 95797.55368 453317.8478 2905095.909 953191.848 2380492.301 862168.8741 485600.5386 1378403.166 1200494.032 1468249.04 952220.7155 584474.3486 1445811.366 574328.8642 752279.3948 627208.2506 522623.184 293224.5166 497862.6983 733934.4236 113941.3085 331230.3403 1473582.464 1253632.828 0 0 2058736.341 3259398.457 404101.4196 115436.3932 825551.7468 494717.4933 625952.9772 0 588705.7104 681356.7798 1022200.698 0 1258567.152 841004.2826 713823.292 942214.216 0 2883720.035 0 921184.0613 1325813.709 431732.9334 105285.9533 679153.0263 530608.4551 695637.4818 705119.7784 1103448.99 800591.9452 1539234.262 1304554.095 1008888.417 0 827613.4338 439381.2799 649613.0851 1238698.499 562329.5483 471510.2763 220698.2369 187191.6254 2277315.202 1122768.319 0 235761.5964 C07996;C10564;C11292;C12891;C14212;C17411 Dehydroemetine;O-Acetylcypholophine;N-Acetylleucyl-leucyl-methioninal;Acetylspiramycin;Spiramycin II;Nafoxidine;o-Methylpsychotrine;12-Dehydroemetin M+H-2H2O;M+2ACN+H;M+ACN+H;M+2H;M+NH4;M+H-2H2O Multiple NA;NA;NA;NA;NA;NA 443.2673 23.6 4;4;4;4;4;4 443.3077_29.7 0 0 0 0 0 0 3076522.108 3669828.473 4139430.82 4699906.578 5189970.045 4548840.373 3944222.606 3579380.99 3878192.425 2305433.874 0 4892079.38 5144202.767 3908308.274 4229462.036 4693961.626 2000084.875 6471814.393 0 0 3502169.346 5569320.963 3158978.781 10442377.81 4906966.551 5674106.868 2757627.168 3365658.343 3153491.545 13181440.92 4679019.275 3473197.784 3232945.355 4747049.161 3789649.798 4185657.973 2427661.126 4493068.087 0 0 0 0 0 0 0 0 0 0 4558332.918 1253308.927 0 5882705.658 1434501.351 3539729.677 2984346.183 3549239.309 6847634.56 4467629.392 6689728.685 7085746.611 5537893.037 5447708.947 4762940.563 4135845.383 7354523.836 5981840.921 0 0 6062830.206 4620494.893 6629256.855 4875521.042 5329405.708 4133396.388 5273893.04 5001766.113 6333889.785 5784741.631 6658662.727 2542613.152 3032339.95 3925562.44 3699701.167 1620896.307 2605807.143 3976448.174 0 0 0 0 0 0 0 0 0 0 3150163.062 4396482.367 920756.5268 3227027.381 4847517.289 7810859.367 10136565.42 2943381.858 4243456.761 4458290.838 5051322.419 6236624.118 5536198.201 4798581.504 7596902.872 9984062.715 3377968.079 6057309.024 0 0 3475709.947 4926546.533 2465190.845 2887672.728 3269300.17 3117897.235 3991488.847 3337244.642 3340386.146 3556818.33 4137947.477 5692476.962 2169267.552 4784847.611 3893772.845 4639729.545 4333935.506 5624264.898 0 0 0 0 0 0 0 0 0 0 4834669.068 3479745.484 2698127.571 2254821.071 3336859.066 2474600.492 10835177.28 9597211.846 5787941.179 2916407.048 7059068.247 4557248.431 0 3279615.006 3184739.035 4609072.571 5855571.011 0 0 4735772.495 3535179.865 4304461.768 5934246.022 5451661.134 6371476.964 3688809.902 5600366.515 8164738.367 3920654.905 3277603.761 3392175.841 5162749.423 5505369.48 1669002.983 2090411.883 0 0 0 0 0 0 C19914 Myriocin;Thermozymocidin;ISP-1 M+ACN+H Unique NA 443.3077 29.7 4 443.3406_27.3 0 0 0 0 0 0 1713976.282 2782430.703 2320306.52 0 3134227.797 4079208.15 3928621.321 0 2996076.163 3035444.934 2336012.496 0 0 2329772.877 3107398.583 3227501.753 0 5669839.4 0 0 3333108.487 6062579.012 2975423.597 0 0 3676314.983 0 3623967.979 4044676.653 0 4424681.428 4424475.003 2151098.296 4135579.642 2719121.426 3712184.792 1141411.628 2695369.304 0 0 0 0 0 0 0 0 0 0 2982396.136 1464586.653 0 4520372.198 4050784.679 2056668.732 2749733.947 2741550.778 3591530.374 1534663.13 0 4730944.338 3668348.129 0 4556673.259 3136660.621 4840768.041 5556343.975 0 0 3775393.217 5149048.507 5462296.209 0 3888667.957 0 0 3289404.44 4222070.057 0 2465608.304 2568401.214 2673502.125 3821645.398 3059408.796 2348408.664 4962451.309 3081916.672 0 0 0 0 0 0 0 0 0 0 3242280.07 4127631.149 3422885.311 2213241.837 3780552.374 6750480.875 6291356.564 3576206.503 3566649.123 2074730.866 1959203.206 4127929.187 3722712.465 3190710.86 2233801.025 4874203.123 2795755.641 3483176.766 0 0 4777082.629 4348583.237 4150823.284 3196032.594 2702211.276 2357820.793 3854679.645 1849838.693 2587168.837 3337647.689 4523360.21 5619898.493 2859732.759 2796548.152 2348804.31 2837309.51 3607138.711 3635252.773 0 0 0 0 0 0 0 529769.234 0 0 3803594.944 2780548.465 1637808.344 2852935.883 3245180.781 1693209.032 0 0 5392621.416 2959478.928 3138004.787 3455034.549 0 2895309.438 6130238.873 2922565.971 6051163.814 0 0 3765021.057 2335040.068 4094197.37 3816343.754 5206954.601 3941159.84 4822104.626 3855167.385 6591751.491 3145864.85 3779113.478 2776381.923 3311350.201 3544113.197 2610628.806 2169086.481 0 0 0 522845.3622 0 0 - - - - - 443.3406 27.3 4 443.4085_26.6 2381514.411 3253101.72 0 0 1748481.453 1645745.205 2778226.9 3332568.113 2961871.533 3001151.584 2498332.653 2881198.645 2495061.04 2458699.863 3659447.913 3008253.23 3334190.025 2673896.732 2938820.543 3660640.006 2825819.149 2473877.602 3819916.2 2756357.252 1295618.877 1589871.184 2690194.15 2479244.05 3182839.821 0 2962174.577 3105451.123 3580496.735 2845588.181 2672301.798 0 2912710.516 3220538.933 3486914.676 2791267.512 2785495.078 1591217.334 2224615.709 1650934.675 1493750.374 1400706.045 9370222.775 0 890255.2434 4158943.898 0 0 105749.2925 1148141.265 0 3741668.125 3032172.598 3888995.24 2964508.32 3172188.475 3182326.9 2074619.424 2406052.959 4272499.916 2153136.892 3358430.171 2465293.407 3090274.592 3167276.829 3709344.602 0 2773189.593 670869.0836 898091.1762 3016433.32 3278976.922 0 2785745.953 3872647.345 1045231.856 4685158.729 3446811.826 2559421.151 3626323.539 4232517.545 4054675.322 3640144.947 3685295.16 2002869.226 3827141.703 4399862.307 2503117.949 1007923.317 593059.1642 0 0 0 3683174.495 0 0 982061.7733 1239954.155 2870373.817 1843412.18 3418735.968 3525684.393 2180621.125 3150916.258 3294687.414 3379668.063 1776266.426 3266249.437 2425980.877 3084354.35 1934847.794 2494259.497 3233468.405 2711201.105 2767233.698 4328187.215 1472492.983 1352145.107 5681295.668 3188345.328 3847622.627 3398577.537 2400247.605 2644083.649 8422126.41 3568714.909 3649334.122 1934154.144 2875380.049 2657260.347 3808430.165 2421021.567 3322218.421 3316440.419 3172509.394 2765445.879 936640.7268 919969.8967 0 0 1028234.516 0 0 0 1625797.062 1466036.225 2496893.179 4176791.22 3119890.325 3353323.323 4042906.858 3376682.266 0 0 2508790.726 3981942.589 2296619.953 2913749.606 3494203.897 0 0 0 2891058.079 1086618.885 1487477.574 2652604.739 3345210.049 0 0 2778496.06 1903893.862 2588990.436 3008514.38 0 0 3051225.009 3644033.854 3373762.628 3851624.117 5182549.534 2954619.014 832243.873 1853075.48 0 0 0 3523464.071 - - - - - 443.4085 26.6 4 443.6172_78.3 862569.1855 0 0 0 2866483.596 2426276.672 815933.0371 1227844.998 1576095.376 2592284.628 2992848.11 2945837.481 3049355.462 1567289.303 1762559.569 3485905.593 2073332.982 546872.1219 2058156.767 1742397.049 2549409.576 4543213.753 2085255.133 1900143.631 2287620.959 2580437.808 2387601.3 2013445.17 3996879.079 2098996.083 2784542.395 2299468.866 2460081.632 2950694.131 2965661.738 2085026.244 2281253.352 3364106.909 1675582.808 2418925.783 4060704 5206686.032 3749187.059 3754289.62 2544032.132 2405318.111 0 0 0 0 0 0 199629.2946 299454.7227 2044601.188 731287.6531 1865632.034 1664584.265 1411476.851 3129689.61 2116783.771 2762085.899 4018867.203 2548514.398 2935515.884 1870065.177 837751.2919 3271903.94 2587883.914 3606181.425 1931671.488 1557805.91 1856370.298 325299.249 3160530.153 3351476.189 2233912.837 2440738.483 1825783.459 3109148.01 3363561.538 2258971.806 3246358.928 4969538.532 2678196.367 5005250.603 2763874.768 2203392.762 1952799.38 4216867.237 1405472.182 2408696.595 1951687.602 1864016.546 0 0 1224550.636 556459.6329 0 0 433612.0305 445540.7959 2863412.874 1244786.37 3302203.788 1985916.807 2954387.065 1705984.387 2443375.859 1110194.416 3755869.301 1989251.26 3571851.58 2628259.279 2342318.847 2146505.798 2255596.383 2669196.585 2500001.587 3021301.319 397859.9185 399451.8798 3081881.012 2745183.429 4271723.56 2840722.102 2527063.731 2326335.363 5306632.193 4286460.222 2877249.954 2794800.209 3108486.468 1727838.548 5098431.891 1915732.57 2379392.146 2851935.999 2926123.679 1880441.344 1505701.313 1426125.434 0 0 1613509.993 0 0 0 744179.819 373027.8966 1889780.99 1406110.25 1221476.95 1043611.119 2142093.71 2468657.867 2796707.87 3083529.891 2075120.694 2880953.351 3422153.638 4485007 2011325.76 2376687.471 1966329.351 2689939.05 1959313.502 929929.0548 608075.8386 2920580.316 3313735.457 3461195.432 1149951.187 2422546.113 3886385.092 5370641.501 2599622.155 2405512.861 6007272.503 2747788.534 3197790.769 2500213.072 3366365.708 2539081.295 3614730.368 1712045.854 1580942 962387.4466 1097191.276 0 1816065.934 - - - - - 443.6172 78.3 4 443.8095_30 0 0 0 0 0 0 1594033.672 2131141.9 2005889.768 1521667.24 2031068.769 1754608.722 0 1930702.695 1444302.962 1019130.133 0 1574873.814 2387609.723 1725123.736 1533333.839 2876063.562 554580.6385 3239023.56 0 0 3161809.753 2974061.954 2968968.66 6130958.338 0 2717826.015 1409097.67 1960777.777 2439662.495 7967935.616 0 0 2028406.04 2992211.744 1768362.833 2401161.147 0 2263156.83 0 0 0 0 0 0 0 0 0 0 1228133.442 1446025.124 0 5444137.596 0 1037151.383 2511503.928 1686659.043 3265078.581 0 3019791.066 2077300.352 2271088.087 3449114.36 2725244.485 1726182.412 3367105.72 2188395.245 0 0 1822183.723 3902585.28 1993165.137 4510579.135 1735069.391 2579487.853 2910917.917 4622269.597 2738997.718 0 1721222.741 3900447.706 736634.9286 1146147.12 1779468.419 2065283.13 618648.7526 6086030.715 0 0 0 0 0 0 0 0 0 0 1980126.916 1824661.897 0 1112567.219 1492542.553 3677040.533 3366853.584 3908623.783 2414056.41 2764553.451 2873656.28 3037034.435 4495310.429 2335199.489 3092269.943 3815400.254 0 1816127.974 0 0 2503455.781 2813169.268 1219323.12 687212.249 1672395.275 4919591.864 1624797.476 0 3553527.014 2141702.367 5777726.893 2851256.556 3075569.333 1125146.867 1610634.704 1650601.755 2889017.54 2573880.862 0 0 0 0 0 0 0 0 0 0 3298429.409 2362556.446 1483749.204 2411797.835 2274494.649 4418563.016 5572882.224 4715900.944 3238817.021 1515693.976 4202909.669 2204939.525 0 0 710579.1606 2873303.223 3350703.965 0 0 3369519.916 1224695.665 2179719.076 1954879.108 4747892.027 3705932.507 1060564.657 3011799.042 5497861.439 2660800.885 1242005.12 850844.212 2341609.483 2942901.448 1390249.945 930400.5325 0 0 0 0 0 0 - - - - - 443.8095 30 4 444.0567_65.7 3492320.24 0 0 0 615814.6513 0 9708678.007 2009939.861 850269.3357 760624.1612 4575766.602 4158813.576 0 0 1634380.047 0 4177381.213 1919514.226 0 3188194.188 0 0 2749739.356 2666269.857 934757.0414 0 2099338.024 4294798.495 0 0 5486610.054 2820920.587 2079962.525 4143179.321 480141.6008 0 0 0 3298186.742 596603.9573 0 0 592685.8817 0 754373.7711 0 0 0 0 2389553.583 4708999.222 0 2875301.735 5120291.711 8543964.481 8250531.476 2416613.315 5360858.639 6144026.184 4317995.454 9697314.114 1086348.258 6222303.356 3617781.44 1225659.62 1433289.264 6543592.741 1404865.319 4341370.956 968077.7939 1591558.168 882632.9313 2214502.868 2250245.224 1393099.92 3247292.047 1247509.321 1913594.295 1301725.74 1204829.218 2098223.953 3233143.71 1976443.288 827182.2872 6032091.583 1870468.607 1553049.493 2882953.906 3300501.751 2146841.668 3585379.259 1860827.889 651711.5837 1069112.426 3515911.693 0 621703.4944 4888234.7 1896480.966 0 2566651.679 3294455.652 2298674.061 5185270.814 7313315.289 1549425.174 3216029.692 0 1112686.427 292784.5251 1232021.472 2126648.82 4059021.59 2345258.323 4818524.834 5348045.64 498090.0701 2493660.332 1447533.391 1813027.484 2874869.883 3922269.338 3687269.365 2207890.332 7389167.347 1338260.555 3935080.01 3384207.215 0 7127547.082 0 563109.8107 0 697949.2774 0 1494497.17 3901700.267 5583074.706 0 0 3746227.464 1762579.872 4364547.131 5738825.851 0 0 8531117.344 4702399.498 1846714.192 1867184.879 3984614.224 1848916.242 5768653.557 3099863.53 1941300.543 3882513.786 9144855.08 2313883.022 2503057.826 1217188.542 795987.3935 0 2882895.238 5372631.393 831709.972 2431783.536 4532493.907 1914556.731 4236194.609 0 0 2777328.216 4918434.929 3031521.603 0 0 2883065.054 5731443.626 0 3687895.867 0 5192304.126 4316834.744 2138358.345 0 2116595.796 1482133.326 3211468.397 3634417.102 3274074.274 0 C03312 Urate D-ribonucleotide M+ACN+Na Unique NA 444.0567 65.7 4 444.1186_78.1 0 0 0 0 0 0 0 0 0 0 1413858.795 0 0 0 0 1208374.4 0 0 0 0 0 617036.8152 0 0 0 0 0 0 770373.8535 0 0 791279.008 0 452550.9719 0 0 325329.0907 2559737.207 82610.76051 0 0 720226.1153 288196.4347 0 0 1202381.141 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220848.7349 0 706355.2467 0 404575.4237 0 0 0 0 751617.7802 701005.0018 0 986916.8428 0 0 1457559.653 0 1555292.284 2201649.306 520653.2238 1646850.563 0 218886.5774 0 219908.618 0 362706.7065 0 0 0 0 0 0 0 0 0 0 0 0 482682.9659 0 0 0 0 0 709195.5184 0 415749.5611 958881.6056 0 0 0 862634.0721 1238367.847 0 0 0 920514.3462 0 487960.3564 1000909.557 0 416550.7628 1363206.499 411520.0018 1429465.978 1594887.25 3389026.941 0 1792863.28 0 1594698.489 270447.1998 504157.4778 0 136195.6343 101211.0922 0 0 0 0 0 0 0 0 201910.3157 0 0 0 0 1282550.953 0 0 0 0 587467.5358 1303662.887 0 0 0 0 0 0 0 764859.8208 1211587.893 0 0 0 1543862.236 2116712.014 1167939.787 167287.6363 1214458.286 0 0 236776.7077 1469089.954 488411.2783 1236754.65 508660.2049 498957.0432 0 0 0 218260.9744 C04352;C05526 (R)-4-Phosphopantothenoyl-L-cysteine;N-(R)-4-Phosphopantothenoyl-L-cysteine;S-Glutathionyl-L-cysteine M+ACN+H;M+NH4 Multiple InChIKey=XQYALQVLCNHCFT-CBAPKCEASA-N;NA 444.1186 78.1 4;4 444.1292_91.4 0 0 0 0 721719.7904 1061479.803 0 0 0 136599.8899 657266.6905 0 0 214783.0943 0 0 0 0 0 0 659823.2174 1460860.382 94536.34195 0 398318.8018 1654583.655 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 667236.2406 0 649324.1299 1090574.373 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355012.5775 903181.5087 158219.9983 0 0 0 0 0 157329.7058 158251.2682 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120290.8849 1651221.834 0 0 0 0 0 0 0 0 0 0 0 0 0 262660.588 0 0 1277210.696 0 286218.3925 426994.3577 0 0 0 0 0 0 95306.51822 0 0 0 0 0 0 0 0 0 0 0 1271909.787 1082640.558 0 0 0 0 0 0 146112.9742 0 0 0 0 0 1143313.73 2021992.024 0 0 0 0 329943.2813 0 0 299295.9698 170080.7561 0 364365.9792 0 0 0 0 C18886 Propaquizafop M+H Unique NA 444.1292 91.4 3 444.2795_32.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33732977.13 0 0 0 0 0 16244098.25 0 0 0 0 388275.6236 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4259526.141 0 0 0 3940397.34 0 5503736.513 0 0 0 0 0 4799210.246 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6291956.231 10045473.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4958823.729 0 0 7515483.839 5022540.554 0 0 0 0 0 0 0 0 0 0 4009800.176 2476558.944 0 2809570.93 2114297.538 2624983.127 40998131.48 3126374.472 1327143.215 2000816.461 3695192.476 7185000.173 4577069.757 0 11822638.63 2956323.23 4510115.946 0 0 4618523.104 3199789.882 0 0 0 0 0 1362414.968 0 0 0 0 0 0 0 0 0 0 0 2864162.293 0 0 C08675 Delcorine M+H-2H2O Unique NA 444.2795 32.5 4 444.3087_22.2 0 0 0 0 0 0 1411301.078 2080118.214 3820745.375 1747581.733 4555195.168 1979259.205 2353184.655 1706600.889 1987718.702 2307936.011 1057973.133 1372411.032 2489122.525 1857054.127 2045299.65 2981761.094 0 6006576.031 518545.8552 0 1825801.94 5253835.044 1324992.794 0 2468602.133 4248352.531 580998.5397 1696606.21 1068574.274 56109516.23 2154209.694 1340984.752 1430766.81 2483619.912 1367946.578 3220851.149 1161944.261 1811930.076 527148.2967 555112.5873 0 552461.1234 574848.0458 0 0 0 0 0 860615.6769 749297.5809 0 2385971.429 1664656.221 1027562.749 1708656.232 1457384.578 4561381.823 11878298.73 10680366.46 2866509.62 2710012.679 1472266.165 3303971.322 11544713.43 2957510.859 2392584.933 0 0 12819303.35 2629291.361 3124682.27 266736.4251 1755649.04 17155617.85 853724.9061 1298997.892 3328627.615 579159.2347 1329710.148 15826159.19 17120054.33 2065392.105 9091535.268 1400965.302 1071385.934 3149146.401 0 0 0 0 0 218374.5575 202191.1772 189247.2917 209804.6623 221417.0688 1226029.4 672223.4686 6239999.233 1153785.53 1659539.383 3127525.969 2407047.173 1533480.313 11070501.05 8030896.399 13077105.35 2077445.726 1399167.161 1753045.6 1688030.857 3663993.205 776106.3819 12782664.95 271903.091 222680.3244 5978077.889 12596588.1 1692941.347 5074842.94 1699605.148 1699192.284 2378505.732 976961.4573 1172276.337 821344.9608 18491789.37 2493147.778 983102.8525 9802947.707 863227.1363 5891415.161 5849449.067 1965445.819 244431.446 195700.3369 94257.13396 151551.4119 98642.97542 0 0 0 0 0 1792346.951 16158668.02 10329891.83 12842428.2 1651146.01 8427758.998 23743667.91 36081425.96 1333149.729 697754.0925 3178905.028 2233087.515 2010196.709 13352908.23 1886179.626 1525233.665 1471573.957 0 0 2046080.713 716990.1959 831477.1637 1186151.485 1115100.518 4746578.152 1728491.415 2197541.969 2060128.165 1453887.362 8330526.759 796708.1959 938751.7652 2751125.671 659141.9686 363499.8277 0 0 0 0 0 0 C02990;C08581 L-Palmitoylcarnitine;Azafrin M+2Na-H;M+NH4 Multiple InChIKey=XOMRRQXKHMYMOC-OAQYLSRUSA-N;NA 444.3087 22.2 4;4 444.3165_29.1 0 0 0 0 0 0 15904528.01 27765361.88 30411327.36 25397203.46 42408431.73 40031269.2 38767727.45 25677596.11 23956443.44 23802795.35 20862912.15 22880353.17 35979062.99 26696145.28 30109175.16 36141939.11 4095790.059 61780584.8 0 0 43518474.01 55972986.95 27173855.05 22176733.87 36563591.65 43374980.18 5885057.087 32468558.04 30074632.65 44756356.61 37341674.17 26868493.26 25449011.43 46119911.58 29353626.81 33916044.43 23227793.96 29348433.74 0 0 0 0 0 0 0 0 0 0 32686837.05 16287542.81 0 39450619.87 31205584.22 25748729.79 26686777.39 26342053.76 42084107.34 15707949.43 25177278.9 40741530.38 36643159.29 28385253.35 38978344.81 25355718.31 55593855.91 44492689.61 0 0 28827044.8 44725570.87 46705373.56 30314346.94 36360149.28 20154054.57 29934773.67 29340309.86 49932264.41 32595530.19 38711227.14 19560274.59 29413491.64 34228682.52 29587311.14 26042837.37 31045384.61 32134433.71 0 0 0 0 0 0 0 0 0 0 29354457.05 33883810.91 15090825.56 19698043.08 36068725.55 58669295.79 61541133.83 31783366.76 28685352.77 21866638.72 29841092.6 40508945.62 46895743.65 31925138.77 30689568.39 47133996.99 31749612.71 32617653.06 0 0 25825669.55 35667558.7 32118303.88 14500515.98 28857234.59 32529460.58 39408167.56 27696154.18 26284589.11 31907419.79 47783985.44 51865604.01 25865698.94 28715234.02 21180717.27 24662235.73 36359897.61 39617634.26 0 0 0 0 0 0 0 0 0 0 34993003.47 28063393.27 17279253.6 21866147.54 30731804.78 17117350.59 12301174.65 13619881.87 47548099.96 28489583.13 38994670.12 35595574.38 0 18441914.84 46846730.4 36818465.16 46813511.36 0 0 38986102.97 28554996.24 36504097.37 32837588.19 43520027.01 45823008.84 46480504.45 39046161.68 53691847.61 45649836.86 27104407.68 31346780.11 31617584.83 39845455.47 23260490.96 18715650.37 0 0 0 0 0 0 - - - - - 444.3165 29.1 4 444.6484_105.3 0 0 0 0 0 0 0 243077.9377 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219833.387 197564.329 0 285574.5963 392992.7726 0 0 0 0 263279.4524 0 0 0 0 0 0 0 0 0 0 156696.0248 170260.8242 0 0 155066.4466 218062.5761 0 0 154938.3885 0 0 0 0 0 0 0 95872.00759 0 0 0 0 0 0 0 0 0 0 0 147446.7848 0 0 181410.6039 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190071.3547 200168.6397 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280846.4007 140849.379 0 334831.3462 118212.1986 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179951.2851 172354.6664 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 444.6484 105.3 4 444.6722_56.5 7920247.284 26760907.41 17284724.06 18846288.32 9794314.354 12058055.57 6640994.81 9230937.476 0 0 0 9222807.988 8518508.654 7023267.124 9363063.896 0 0 10233493.34 0 0 8652573.613 0 7476339.565 9107168.735 10907282.04 11191864.99 0 8898530.248 9393511.891 10102457.12 0 0 0 8301073.108 0 0 0 0 9208374.031 10346954.61 10022885.5 11588788.58 10258041.34 7538907.422 8832410.022 11920308.1 18782531.56 19683159.2 25497688.15 26043329.36 19348913.19 16009422.64 7306350.976 7196784.851 9950778.586 9702591.327 10809867.32 10623988.55 12541999.62 0 9481529.596 10871707.84 14941219.18 10274239.04 0 12017657.47 9246946.582 9753453.805 0 9284313.552 11791577.11 10346058.82 7245332.433 7384297.5 10223746.67 7403770.539 11700154 7441528.36 6633288.809 10231513.34 10523454.88 10622820.64 6805691.805 8394570.559 0 9978918.995 11156022.46 10631227.24 7052943.521 9906348.121 0 0 9790834.066 8559522.634 17566115.55 18487881.08 29402916.99 20228860.7 23231418.11 24570558.31 7404768.768 6573805.309 8946906.376 6935069.852 8200202.925 9599427.289 7359201.717 12841042.72 8606986.957 6360145.382 12868222.38 8491126.725 12550948.13 0 0 10188698.54 9831099.452 0 10784259.12 9860166.871 6982996.785 6784854.082 8883932.683 9069689.185 12599198.78 10748082.92 10503699.55 12462607.32 12181772.88 11536530.35 10865684.17 10509178.47 11902456.77 0 10212812.62 9749586.279 8985291.466 8995553.017 13320416.76 10446601.13 7381401.863 9579889.731 8886735.93 17461053.75 22859132.31 20456879.13 16100452.95 18200213.21 7139724.775 7631004.29 9608129.083 6885242.134 9711773.697 10406757.69 9139660.698 9372945.383 0 9243983.985 10427805.04 0 9639538.569 0 0 8594926.281 9913465.456 8504777.102 10051704.06 6728211.651 7048925.171 9809220.029 11864401.64 10197293.31 10281754.28 8328392.593 0 13298995.41 0 10288734.52 0 8657542.04 7408990.989 8901702.275 9551495.503 10526058.4 10224641.35 7947881.645 8318121.74 22016160.28 29976807.85 16685369.29 8278782.684 - - - - - 444.6722 56.5 4 444.694_56.4 0 0 0 0 0 0 0 0 10792707.16 0 12745994.6 0 0 0 0 0 0 0 12082438.13 10865912.7 0 0 0 0 0 0 9361305.648 0 0 0 11669891.54 13675695.99 10092853.68 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9913114.138 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14113020.68 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13914406.57 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14831525.91 24954778.66 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11852374.48 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15474732.58 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 444.694 56.4 4 444.7192_55.8 16594167.09 14039383.64 15876006.33 14692667.06 26956748.11 25457882.75 26545923.53 28303053.84 26799644.85 32903321.45 28454689.4 28947830.99 26731801.31 28886969.17 30945134.49 28927653.52 33715457.35 24663369.49 31470265.84 28753487.99 26511281.72 40231652.2 22166394.18 28722846.74 28049760.11 24980607.83 26687925.63 29127711.53 34861241.93 31473686.22 29254220.12 27203931.97 26013153.82 30862833.21 34499332.2 24101637.42 32492452.2 32037032.05 26548993.73 27458373.8 27808373.38 30115075.79 31610164.92 30896697.56 28248005.51 27871811.1 17617201.07 14832865.84 15981186.84 12976663.51 16562429.73 15559252.34 23809368.6 25477356.92 30383369.97 28134804.2 26521179.46 28799930.88 27053383.82 30770898.33 31630494.42 31710728.19 34654685.81 38188796.78 26605105.6 24064296.55 26088000.05 27203896.9 31020328.36 28671828.52 27871409.99 28847220.37 19509921.41 20977285.89 27280076.27 32974479.41 31207601.24 28949837.42 28270458.07 28926929.92 28704813.97 29224149.02 31939993.88 27972635.95 32579488.2 28771779.47 27652629.67 29129275.93 28468966.04 32562760.45 24691644.56 30805532.07 25749145.95 26325658.1 13146051.51 13035281.32 12749451.41 13896020.82 17226317.38 13789536.7 20331048.38 20357771.42 31030716.04 28766086.99 31949351.02 29374361.76 33056838.68 31714383.68 35971443.96 23145615.28 30031928.84 25833507.14 35578057.16 31456056.37 28515620.05 27642949.39 28782714 26481887.4 29375263.17 29835446.02 20908110.94 20310808.93 29013075.91 28724850.84 28155687.94 30989072.7 30133412.2 29587354.37 32153078.87 29288102.96 30942325.82 26549139.68 29571782.03 29918187.51 30107104.48 28633952.53 27561040.14 27302053.34 35314811.73 29335761.64 23566895.06 24955869.32 13344648.71 14135781.93 14041934.88 13605827.99 16607754.53 14066016.33 20551241.5 21428061.08 30332249.21 29335220.44 26837544.41 26469894.22 29494872.42 29908010.95 29688197.5 30060517.51 27095877.83 26779386.88 31362777.85 32904140.67 35302365.48 30110566.44 30385715.01 29176435.63 29816970.63 20489150.54 20905364.71 35935818.71 30890538.08 28461591.98 21307573.62 27910870.81 27023956.78 36846534.7 32070764.09 25909593.06 33353882.02 27235027.16 29286364.97 29385567.82 32176694.26 29025600.81 30313116.36 26961955.56 25819770.19 13411061.09 0 13846303.76 26341438.33 - - - - - 444.7192 55.8 4 444.8014_61.2 0 2878903.14 2669742.052 2826389.802 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3102601.559 2159745.624 2771786.605 2522710.265 2330513.985 2538765.851 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3021180.734 3604858.087 4209195.749 2771169.556 1396701.095 2476229.932 0 0 0 0 0 0 0 0 0 0 0 0 331821.8463 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1330704.817 1529738.94 4475590.605 2728591.149 1083913.374 2243314.669 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2321462.486 2890086.02 2790561.719 0 - - - - - 444.8014 61.2 4 444.8528_69.8 0 0 0 0 599692.3387 0 0 0 0 0 982526.789 0 0 0 0 0 1540318.279 820986.1877 1077587.285 775753.765 1130258.223 0 0 0 0 0 0 0 0 0 0 824910.0939 0 0 0 0 0 550182.8169 0 0 500443.9832 0 801135.0858 711381.5214 0 0 0 0 0 455283.3556 0 0 0 248776.6044 1023432.155 2160067.078 0 1318861.841 523482.8056 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 643562.019 0 0 0 0 0 0 0 0 0 587607.4801 0 535288.7976 0 0 0 0 0 0 0 0 0 0 1131489.445 0 303884.539 0 0 0 653105.2834 0 0 499391.6787 0 1244445.896 564721.3788 0 736445.5762 0 367611.8438 497645.1919 0 290249.5485 632859.6185 472154.27 2701451.824 1328025.927 0 0 0 1563817.093 0 863330.4452 0 418396.5971 629743.8497 0 493861.9655 0 0 318887.4313 0 510969.0886 0 0 0 0 0 0 0 0 888231.0087 0 0 0 0 0 0 0 1530743.199 0 0 934525.6895 0 0 0 0 0 0 0 442803.4361 1283654.637 0 604383.5894 0 1077472.826 0 891442.5794 0 0 936699.3382 0 0 0 0 0 252294.7628 396310.7076 0 0 0 0 C16860 256-Tribromo-1-methylgramine M+Na Unique NA 444.8528 69.8 4 444.8649_22.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1200983.597 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366475.7547 0 0 294186.7304 132954.5466 0 0 226763.3706 0 0 0 0 209129.1728 0 0 0 0 0 0 0 0 0 321625.5144 0 513870.246 0 0 96853.59282 173165.851 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195039.3071 0 0 0 0 0 0 446702.6431 0 0 0 0 0 0 0 241778.9795 0 0 197905.3331 212460.9961 184094.0043 1062578.648 - - - - - 444.8649 22.6 4 444.8805_15.3 0 44524.64261 0 56733.01909 107012.6753 117712.0592 172901.6216 0 1377713.469 1786322.514 1021408.115 0 1294916.934 0 86387.63341 0 91424.99767 123823.0636 129169.3197 102860.6458 0 137233.4251 135978.6836 154678.9979 140033.4016 144325.3025 167425.3582 2006961.064 146397.438 103710.8465 0 171949.0111 1795699.991 980104.61 0 1293797.963 0 168086.5885 133122.0713 159235.9007 174489.6382 0 0 183440.5191 153746.6699 154318.5687 166655.0682 110741.8765 93500.79075 209933.7709 247518.5558 179388.9534 347079.6459 372945.9838 429961.4665 402848.4509 0 411550.9248 411945.7195 651734.9963 696112.5971 570698.5176 0 0 181006.1557 0 4384513.39 314363.4572 330568.6495 0 0 0 482164.9835 534044.0893 404886.3362 206381.8316 0 258487.459 282850.2598 199053.4539 0 314403.0985 228324.492 384316.1538 469913.4019 0 324740.1682 0 0 375632.6916 0 0 423090.177 303009.8718 281789.6534 270082.5325 168377.5774 160809.9493 139031.3441 1220649.811 209819.12 241207.2469 240890.153 0 160607.2277 202212.3987 0 280385.7013 261805.8257 0 0 120693.7064 0 177158.1195 164557.7302 0 212531.9281 0 188321.6265 0 239618.8856 232182.7589 259282.5672 287706.8132 0 0 0 1623802.511 4053028.601 0 0 0 0 219447.7573 0 0 216987.6285 246874.7796 176848.2541 211352.2228 243545.4536 192120.0075 174694.6174 178259.756 88948.80868 0 749877.5284 151976.3031 227943.3956 201889.8364 104139.6116 287403.9204 384810.8243 397767.9152 209753.5783 0 248359.6768 1616782.771 3145908.435 0 249042.2684 0 0 192811.7245 207533.7854 1971935.814 0 0 333577.6138 189247.2379 0 0 958541.3951 0 0 0 169547.1419 314111.4811 306193.8942 287700.3058 689525.465 299020.6062 293351.4024 207908.7939 216221.4025 345114.0087 335084.7952 108880.8242 148178.8062 196574.9131 0 - - - - - 444.8805 15.3 4 444.9007_59 5290999.921 1916827.818 0 1224156.591 10208730.18 11655403.78 7154133.275 7069257.012 7618264.229 8343637.924 6880944.04 5307542.896 7059882.463 9781207.734 6805485.294 8656012.907 9166199.61 8605935.459 7869385.765 6459897.22 6312723.898 10662553.34 7004873.908 8395236.643 10472804.15 10157750.1 6978969.039 6453085.788 9917674.181 8204463.561 6526337.233 8531501.784 9417082.169 9335937.714 9402114.912 6638900.685 7028070.861 9333173.881 8165205.413 8542488.839 10142780.78 11641166.4 8769197.346 9633322.485 10348846.62 9958154.291 1564407.121 2039960.998 1544383.087 492405.8308 2855171.151 2558628.098 7739623.84 7461840.403 8979948.638 6054387.74 6791277.789 7233966.303 8042824.756 5035781.164 6488131.392 8713480.256 10554718.57 11454447.2 8315253.956 5339068.908 7112697.164 6222377.42 5518421.702 8223035.327 9422576.575 10268401.8 7205389.913 7398054.798 8230271.906 9470066.853 10358339.89 6998169.888 9222322.146 8407404.335 8164856.364 9539851.643 8771344.62 6891946.565 10488708.97 7224991.96 8430999.242 10677130.61 6881359.247 10620717.27 9323189.617 9697524.988 11021776.98 10420817.83 2011441.102 2535556.58 0 1086914.373 1821607.358 0 6837510.287 6487848.208 7463740.34 8480271.092 9239970.265 10229923.34 7821878.095 11216929.92 9833441.442 2379712.808 11927940.91 5454471.469 10329879.92 6607583.634 7467539.054 6444952.3 8850930.225 5889535.514 7876982.076 7772829.497 6814622.553 6783222.885 8221579.203 7122138.365 7940222.705 8297424.882 6705306.165 8711532.16 10471411.62 6954219.882 8970496.138 9153296.483 9574609.17 9921078.693 8865250.864 8844718.345 8210426.639 9177636.393 8798328.041 11656474.14 9483472.875 8339420.85 908094.4972 1917698.902 0 0 0 1182163.927 6422810.906 6607362.417 10407331.43 8107372.301 6705306.013 7161605.779 7757820.495 9428088.026 10066289.93 6257606.176 6184111.588 6295349.909 11667040.35 9470639.21 8244713.643 5732295.705 5651604.876 8458946.498 8566081.372 5820965.602 6207930.375 11172170.11 9940796.617 7204924.673 6170021.079 6480653.653 9847418.966 11314948.23 9589115.524 7500152.671 13329920.34 7934475.36 7513177.097 9515559.749 10140996.01 6702842.001 9929002.038 8762061.423 8108983.663 87545.28155 0 0 3847242.302 - - - - - 444.9007 59 4 444.9157_60.3 1568433.3 0 2180352.416 1631779.944 4040700.583 3340139.132 3399339.565 3796789.473 5308017.514 4930812.385 6220942.263 5867922.594 3578152.583 6573720.82 5181107.433 5372357.436 3239022.581 1952659.529 4280909.423 5465979.218 4809744.264 3268740.126 2635589.258 2765240.46 3387834.454 4147344.565 2454633.848 6519186.058 2932607.67 3478772.015 5114193.038 2627117.276 5383901.13 5562290.175 2965886.661 3474124.511 5281172.606 3003613.779 2981270.147 3530280.405 2496945.115 2667600.829 4303102.323 3612447.071 4707636.087 3427659.676 1629327.979 2795164.137 1311061.602 0 0 0 2442054.807 3027958.708 3134313.68 3348893.343 3804849.504 4025486.728 6876084.794 4488347.956 4013554.463 4745903.96 2745624.28 4365892.676 3766941.512 3819267.997 4704739.491 4428568.998 6065773.563 6500693.065 3140787.424 1396218.294 2696821.375 1732178.809 3955403.355 5847077.88 0 2801868.399 3690575.406 3837024.108 3920445.139 4238249.084 3817512.03 5233619.318 3534531.392 5755862.733 5690636.124 2451352.151 4538939.827 4840797.203 2052772.384 3946242.28 3196513.45 3545887.717 0 911634.9859 0 1342629.51 3073028.637 0 2266834.741 2343893.562 5600916.35 1986605.497 3315731.671 1417282.144 5595935.474 4177626.509 3639904.979 2360303.583 0 4808741.739 5868995.275 3977332.972 4146227.994 4398291.802 3502397.412 7325051.486 5868003.784 6147586.997 2624783.962 1903539.178 5444728.547 4999341.24 1994144.472 3300580.206 3455291.832 3034213.62 8740554.967 2769144.299 3260823.305 2790591.147 3742832.021 4525175.973 5027985.831 4993328.862 4717637.121 3547652.079 5931910.387 3220741.762 3796616.99 2852044.069 0 1600935.841 0 0 624164.6612 326850.4801 2280521.08 2325087.724 4534280.274 3073972.822 2639886.868 3874089.556 5296658.456 1975614.208 3924243.842 4684468.688 2885321.778 5390338.131 4920154.847 4397918.977 7376707.677 3405843.39 5142264.839 5037341.778 4065597.243 2102339.29 2107488.366 4412799.949 5518526.01 4398146.092 1853882.763 4710612.114 6163343.39 5466701.22 4194086.808 4139992.57 5527162.341 4956404.382 4418836.714 3539960.436 2187470.314 5901559.092 3435898.847 2686235.02 3469967.804 861518.2597 359498.3515 0 3807702.843 - - - - - 444.9157 60.3 4 444.9294_65.2 16458455.14 10465982.42 9796765.386 9534114.483 13763181.64 13072942.49 11000222.28 10774321 11356537.27 11492608.97 11985147.24 12391263.71 10063181.37 12126111.03 12793071.81 14710255.77 11709545.76 11085764.83 12713690.07 12160529.57 12267791.66 11660599.33 11553025.48 12548065.19 13382325.29 14151761.79 11807635.41 15312173.53 14420095.83 15011036.16 11844221.03 12358863.53 11000194.89 12981335.93 12279100.29 12608252.09 12293089.03 12642226.07 11974056.43 12854875.51 13785336.51 15391257.2 17103061.07 14807737.81 14736939.37 13260533.4 8897484.563 9355123.113 8693118.118 9219695.89 9861231.901 9470448.954 11211208.84 11194174.97 13993449.16 14689585.54 13951703.49 13338266.27 12334440.3 13622526.73 12176081.04 13259058.31 14441547.73 15992479.56 15509569.02 12648384.3 12099771.85 13189389.44 12339625 12517854.6 12176370.65 12184233.6 10848502.4 10021280.13 11201509.29 13174094.75 14374659.43 15686342.25 14909038.22 15556403.86 14019930.73 14183328.94 13355997.93 12685534.32 11383946.38 10931355.61 12311127.48 10713998.18 11614681.85 13334295.9 11726674.87 11402594.83 12353424.43 12620714.46 9962543.257 8389657.548 7814159.882 9349836.15 8373310.837 7764659.808 10295225.65 10424479.15 13217916.61 12407389.65 10892522.12 10991203.75 11130570.99 11364231.28 12331386 14453320.9 13620142.31 15895921.2 15645055.46 14723073.5 14017117.76 12732305.02 11833499.51 12652684.67 12297115.61 13008432.93 10328495.88 11003431.54 12920562.67 12827790.6 12378750.64 12487117.36 13994676.06 13278508.41 14926753 14313030.53 14683637.49 12969283.08 12524229.78 11731721.23 14223587.4 13373686.29 11919783.72 11981303.04 14148299.75 12412337.76 12677029.31 15701552.44 11600207.19 10493438.59 8693005.904 8698366.067 10094185.93 10690749.15 11037612.26 10530272.63 11863387.28 11318835.02 11463023.86 11621782.19 12379608.08 12696836.52 15392367.08 15472130.57 13265257.74 11861208.32 12297093.63 13391362.47 12699674.02 12832774.72 12549008.22 12240359.97 11737041.22 10821977.97 10996580.98 14518588.38 16363268.82 15988954.99 13033541.87 13251953.47 13247630.5 12866722.93 13604826.12 13347763.04 9444633.633 12384838.14 14415902.95 11875996.4 15261661.15 16407726.8 13764382.52 13019261.16 12410717.13 9929391.705 10195512.38 9426838.569 11653030.76 - - - - - 444.9294 65.2 4 444.9295_10.7 47237.7835 0 0 0 0 8914.888553 12474.54011 167096.1175 36709.15703 93729.19521 9558.258931 22683.49433 66986.19616 40915.60524 132409.7085 86064.7704 31999.90171 148535.8543 97747.88309 127308.829 89671.4477 135024.3054 37459.25614 23300.22536 27016.88635 36144.07723 119271.2819 24111.91191 33123.72269 5002855.728 802205.8121 16950.80814 0 51146.31637 36888.00902 4532328.331 140737.4618 102608.4088 88912.52591 123189.5797 148982.4703 56182.26781 51442.51857 53096.72823 28056.59207 29086.87551 27413.30735 26457.03163 18639.45195 89632.56482 0 28397.60943 76522.06634 120851.3789 192775.8933 548814.812 364337.0775 574085.561 235783.6303 829293.9086 596873.9698 1157372.146 754792.5166 140269.5749 1802583.712 344613.8275 107908.514 0 618666.3239 0 0 0 66004.0393 34083.50358 447699.6539 420123.9444 251831.6133 747387.4045 475409.86 238091.5146 1945947.383 152196.8928 0 228516.9133 436843.436 33590.34924 856022.6791 126656.1759 88876.26488 149912.3992 113557.3728 160332.9649 0 196555.4438 0 0 0 38488.87206 0 0 0 127895.7414 0 152640.3509 85452.23561 0 0 1518002.707 304068.1211 710285.8601 871308.4788 292095.154 602695.6961 864655.8355 422015.9939 295028.4055 110486.947 176339.1614 160940.4859 502100.209 75578.02972 68654.08756 43796.66065 226560.798 604250.0687 301863.7055 239796.2452 61400.64705 1435072.987 475983.8835 109178.8027 238045.7852 398360.1615 94842.04312 201621.8919 733271.9513 284929.4603 396586.4218 66482.8009 336880.0678 129394.6007 227407.8236 52810.41026 82731.18812 48056.85938 96862.14034 115498.1868 86717.04399 131200.4804 111210.5865 214323.2037 116634.3175 137409.9934 415913.8257 122621.943 240717.8048 217161.0279 269888.502 291486.6631 277497.7414 177224.6167 348878.7794 295363.855 299402.8746 439891.021 530024.0543 270759.3687 164071.5268 210999.8964 787700.4927 333576.8844 657751.1678 194099.7441 307098.8669 191293.6181 385246.6392 429253.7682 457490.2023 701759.9651 165075.8596 416999.9066 855799.9316 481727.6567 193120.4361 244489.0579 255303.9876 224474.1392 91110.58308 353323.2025 58888.51583 355001.5394 - - - - - 444.9295 10.7 4 444.9817_125.9 0 268148.7819 0 197585.2725 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1208401.903 879078.9201 1175024.999 511942.6445 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384413.4034 885768.8585 731018.2012 595815.8722 818813.8982 845305.6047 858360.5502 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349486.5894 191387.5662 507504.186 619293.6577 661507.7368 575766.4608 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 642202.9564 386660.6989 302413.4053 0 C06805;C19382 Acetazolamide;D and C Red No 9;CI Pigment Red 53 2M+H;M+2H Multiple InChIKey=BZKPWHYZMXOIDC-UHFFFAOYSA-N;NA 444.9817 125.9 4;4 445.0317_58.5 0 0 0 0 968234.4569 1697383.186 0 0 0 0 0 0 0 0 0 644683.8008 0 0 0 0 541927.6661 866601.347 516905.9463 523852.83 1793571.346 1582834.015 0 720719.9753 0 0 0 2174569.63 0 546795.3287 957284.1681 0 0 559329.7708 418838.3765 401872.5434 0 805037.9798 903955.4665 511998.2895 1244543.18 740408.6019 0 0 1441892.168 453691.2664 0 0 0 0 0 0 660076.557 1466381.463 0 399101.5817 0 0 0 0 0 0 0 660351.3393 708212.3728 0 0 0 0 0 718532.0412 504420.9852 140158.38 0 0 1151100.41 715988.8465 0 312185.2628 5954542.717 162871.6724 2515870.947 0 699294.8869 494760.3755 620697.4263 723236.8467 3475013.448 446398.9899 247493.5517 2353423.451 1474251.874 3885860.553 1189462.552 571882.4026 2485609.753 298094.9933 0 0 0 3508348.835 0 0 0 0 0 1066435.589 0 548503.5446 483509.3789 0 1729869.67 1059366.562 514752.4271 1032345.452 0 0 0 899126.5698 1796986.517 980948.1608 7057162.357 0 154557.4399 5641780.782 2056888.734 23051.30308 1063219.638 1462324.838 0 1269698.309 579277.4528 1317066.998 141454.735 13612.34965 0 231914.9819 60103.56738 1896548.303 2760704.785 2858571.795 2549001.816 3983327.329 1021061.785 0 0 271392.5105 0 0 0 0 884917.2112 0 0 0 2750240.637 691617.7311 0 69451.332 0 457917.9281 0 651432.0814 0 0 1534038.633 0 844109.366 0 639192.1411 358934.0629 1095576.682 0 0 2150643.884 2731377.934 244343.6861 7679341.076 317492.9002 0 213915.4899 76455.80615 122028.0116 0 0 3465517.501 881899.1955 - - - - - 445.0317 58.5 4 445.0611_81.1 1068546.059 437854.8328 4349211.246 4739957.978 8244594.437 15321378.06 795842.2418 1992754.623 5906621.298 5545356.622 7936564.393 2955753.926 5188158.219 9059373.385 3243728.677 5341692.839 3858925.679 993303.2795 5425271.092 1927086.648 3969359.634 4769720.903 2187389.656 1583020.717 18013495.86 13634717.98 1547775.006 3961908.429 4467708.231 1157481.408 1318402.868 1819179.456 8006855.93 3636972.446 6596023.153 2389169.514 3789167.792 3128785.496 1354774.861 1041940.797 1649992.389 7101721.609 6407590.631 3460272.734 17331676.98 24953393.11 8745665.352 6928920.586 0 0 13508015.78 16735739.74 3224218.659 2323013.868 2413569.913 1685787.58 2738171.585 2190061.652 2237747.148 2637861.548 0 2854389.641 6222573.765 2671508.594 0 0 1816297.714 1818589.746 1348760.68 2448914.229 0 2484284.254 1619176.006 1607283.246 0 4808988.988 1696711.566 0 2134983.906 5187526.84 1484494.383 1603094.947 6038000.885 10054170.15 4351096.683 8937388.741 2585975.146 0 1045307.159 4096894.668 2220140.127 4169143.623 17530211.77 17093318.06 16191828.49 12209352 0 0 6859495.276 7319930.698 890234.4936 797227.967 17489161.62 0 3701625.585 2661944.053 1652036.946 3033503.955 4876511.68 0 21287618.24 0 14594901.76 4863572.084 0 0 915168.1633 4773867.595 5822425.46 3252354.782 333972.4951 0 4915435.846 2514589.042 6994274.915 4359925.845 551042.276 3190871.188 15198691.1 1897115.159 8609746.33 958935.9976 4906056.4 4006369.439 3548466.574 2336561.193 578040.5991 0 10550011.54 4491472.163 13982162.28 9470524.908 5913497.482 8482702.283 0 0 2871514.78 4796831.962 0 0 14570385.23 0 0 0 4979587.759 5007197.697 4119513.567 12769650.86 0 0 11776911.86 8829166.821 17632850.64 13053919.55 3126286.702 5727344.907 6328851.548 0 0 13431989.09 7067464.192 2935095.695 0 3991262.23 9833371.916 12241897.58 6879242.864 755932.9954 13130679.49 6677243.209 0 7456246.423 2181519.087 7505295.432 4622683.478 12273739.52 11631191.34 1767469.033 4831062.106 0 0 C00008;C00054;C00361;C02305;C03850;C07659;C07870;C19601 ADP;Adenosine 5-diphosphate;Adenosine 35-bisphosphate;PAP;3-Phosphoadenylate;Phosphoadenosine phosphate;dGDP;2-Deoxyguanosine 5-diphosphate;Phosphocreatine;N-Phosphocreatine;Creatine phosphate;Adenosine 25-bisphosphate;Sulfathalidine;Phthalylsulfathiazole;2-4-(2-Thiazolylamino)sulfonylphenylaminocarbonylbenzoic acid;Bismuth subsalicylate;Theobromine calcium salt;37-Dihydro-37-dimethyl-1H-purine-26-dione calcium salt M+NH4;M+NH4;M+NH4;2M+Na;M+NH4;M+ACN+H;M+2ACN+H;M+2Na-H Multiple InChIKey=XTWYTFMLZFPYCI-KQYNXXCUSA-N;InChIKey=WHTCPDAXWFLDIH-KQYNXXCUSA-N;CIKGWCTVFSRMJU-KVQBGUIXSA-N;InChIKey=DRBBFCLWYRJSJZ-UHFFFAOYSA-N;NA;NA;InChIKey=ZREIPSZUJIFJNP-UHFFFAOYSA-K;NA 445.0611 81.1 4;4;4;4;4;4;4;4 445.0867_72.1 684556.1002 1610861.061 0 177005.6313 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28156.64362 0 0 0 0 0 0 363596.387 0 0 0 0 0 0 0 0 0 0 0 381337.4712 0 0 0 0 0 0 0 0 2869442.325 1824543.59 820953.4991 0 0 0 0 0 0 0 0 404712.5448 0 0 0 0 0 0 0 0 356350.8374 0 343681.1123 0 0 0 887172.3692 0 0 304858.174 0 0 0 0 0 538571.8806 0 0 0 0 299843.4222 0 0 0 0 0 2216178.369 1649913.991 4385510.492 1842763.256 413213.1948 1283410.009 0 0 0 0 246113.3072 0 0 0 0 4018665.738 0 0 86984.703 0 0 0 0 0 0 0 0 0 2446574.497 123711.1657 0 0 0 64184.1802 0 0 0 0 494685.639 0 257153.4947 0 0 0 0 0 0 0 1165993.191 874740.6296 1757144.712 2385699.061 1797991.783 1551594.549 0 0 0 0 0 851673.3851 0 164813.0259 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167166.6958 0 0 0 0 277970.4224 3467059.735 0 C03502;C03946;C04074;C04720;C05654;C06887;C08538;C10553;C10729;C10946;C14963;C15555;C15563;C18900 Flavonol 3-O-D-galactoside;Flavonol 3-O-beta-D-glucoside;Flavonol 3-O-D-glucoside;Isoflavone 7-O-beta-D-glucoside;DIMBOA;24-Dihydroxy-7-methoxy-2H-14-benzoxazin-3(4H)-one;24-Dihydroxy-7-methoxy-14-benzoxazin-3-one;5-(2-Formylethyl)-46-dihydroxypicolinate;5-(beta-Formylethyl)-46-dihydroxypicolinate;Cefoxitin;Betalamic acid;4-Demethylpodophyllotoxin;alpha-Peltatin;Metsulfuron-methyl;Metsulfuron methyl;2-4-(Acetyloxy)phenyl-5678-tetramethoxy-4H-1-benzopyran-4-one;Flavonol 3-O-D-glycoside;Flavonol 3-O-beta-D-glycoside;2-Amino-5-formylamino-6-(5-phospho-D-ribosylamino)pyrimidin-4(3H)-one;Tribenuron M+2Na-H;M+2Na-H;M+2Na-H;2M+Na;2M+Na;M+NH4;2M+Na;M+2Na-H;M+2Na-H;M+ACN+Na;M+2Na-H;M+2Na-H;M+ACN+Na;M+ACN+Na Multiple NA;NA;NA;InChIKey=GDNZNIJPBQATCZ-UHFFFAOYNA-N;InChIKey=OJYGBLRPYBAHRT-UHFFFAOYNA-N;InChIKey=WZOZEZRFJCJXNZ-ZBFHGGJFSA-N;InChIKey=YQDKULBMDMPFLH-ORCRQEGFNA-N;NA;NA;NA;NA;NA;NA;NA 445.0867 72.1 4;4;4;4;4;4;4;4;4;4;4;4;4;4 445.1206_104 724421.4816 0 0 0 50922.97904 84815.42703 266128.9431 189132.0504 77821.17641 84186.98557 66214.81195 255122.9179 0 128742.8446 1028746.444 90734.07592 121992.632 106220.0035 274477.1967 178245.5689 75597.89729 82015.9795 195978.8008 169854.2154 137223.601 176962.7678 0 214841.3635 106997.8381 0 180178.6525 119428.6316 125350.4838 138769.0778 103387.3575 0 0 94212.05385 266839.3615 112752.8243 104980.011 291962.8961 174787.3935 93984.90634 507680.8157 95156.46334 969798.4601 1046573.156 1157482.008 574514.768 0 0 591047.399 178149.184 90789.90511 517169.4969 110309.095 195369.1506 119949.5532 109056.2033 106098.3979 307908.6771 0 1365166.593 81588.57214 368225.919 572541.1359 95111.59917 138247.7762 157430.5924 126536.6429 47098.32026 310975.9996 298921.5155 141343.0065 50584.89415 296888.8964 114360.3793 459062.0464 13996.27068 130266.1416 131341.4381 123829.585 278145.4169 236901.4741 1018157.88 187872.0971 51193.15763 204131.3584 98873.23415 272097.8783 39416.6946 394208.9391 205499.6869 797152.5216 316905.1414 778917.3026 745276.0627 0 0 125891.9427 51247.71546 0 92635.76017 574642.9174 141178.9173 257305.3158 298731.4593 48069.45009 581613.5119 181514.7615 125796.3221 306797.9558 271755.9834 0 29661.17165 112122.5721 87427.42402 110309.1418 50368.08038 59448.67849 138587.4488 136666.0718 381182.2145 899199.1296 81076.12253 556737.2076 213067.3281 221586.902 369805.9742 139073.3958 208433.4627 31805.91248 433017.56 105003.3174 37061.49867 117438.855 664327.9708 346251.9239 268587.4295 342371.4445 409355.9364 888745.8525 346112.2281 1172875.455 0 0 0 281855.6572 135008.8224 160877.8726 321109.5341 96549.50273 33887.09847 183799.1039 209149.3735 210339.4921 97161.44922 622838.7938 642778.0024 231740.7319 150543.6192 211841.7377 295694.8642 0 491776.1998 66721.548 283362.053 310646.6231 49436.06334 201570.1673 119429.6609 122465.923 293959.7755 1373640.603 89475.19527 130091.4975 108712.5831 85257.68757 242796.6986 249208.398 224633.7949 234258.9289 246782.6513 363631.8006 508848.5909 260222.2899 709837.806 420979.8876 807116.1168 99532.52718 C05983;C10557;C16070;C17845 Propionyladenylate;Propionyl-adenosine monophosphate;Dihydroanhydropodorhizol;Yatein;(-)-Yatein;(3R4R)-4-(13-Benzodioxol-5-ylmethyl)-3-(345-trimethoxybenzyl)dihydrofuran-2(3H)-one;6-(alpha-D-Glucosaminyl)-1D-myo-inositol 12-cyclic phosphate;()-Aschantin M+ACN+H;M+2Na-H;M+ACN+H;M+2Na-H Multiple InChIKey=ZGNGGJLVZZHLQM-ZRFIDHNTSA-N;NA;NA;NA 445.1206 104 4;4;4;4 445.1291_26 0 0 0 0 0 5781885.019 0 0 0 0 0 0 0 0 0 0 0 3587772.811 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4065863.079 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4145343.636 0 2184894.772 0 0 0 2592061.413 0 4264261.485 0 0 0 0 0 5041952.162 3246151.627 0 0 0 8158156.762 0 4353261.871 11450986.7 0 0 0 0 9214456.887 0 0 0 0 0 0 0 0 0 0 0 13084493.56 0 0 0 0 0 0 0 3413001.3 0 0 0 0 0 0 0 0 0 0 0 2455795.8 0 0 0 0 14230058.79 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C07840;C11644;C11660;C13980;C20239 Fosphenytoin;Lamiide;10-Hydroxymorroniside;Hetacillin potassium;6-Carboxy-5678-tetrahydropterin;6-Carboxytetrahydropterin M+2ACN+H;M+Na;M+Na;M+NH4;2M+Na Multiple InChIKey=XWLUWCNOOVRFPX-UHFFFAOYSA-N;NA;NA;NA;NA 445.1291 26 4;4;4;4;4 445.1325_96.5 1933551.062 355381.2499 329014.3667 343554.9788 5692083.832 5223099.332 941754.2445 1179257.91 1613039.888 2543344.096 2478106.557 1184019.981 795965.3623 2493346.121 1029561.835 2265142.099 1130292.413 1176471.662 1415644.186 1480150.21 2368278.608 4230953.094 1875673.573 1842200.369 4724662.848 5276442.138 1000068.286 1616618.777 2178741.303 1637982.751 1576374.335 2189883.182 1853308.684 1882649.306 2303721.238 1216580.737 1585197.194 2187530.153 1332262.14 2028214.355 2016006.878 3113327.242 3435378.132 2945369.964 3211443.615 2647849.834 0 0 0 0 1682180.1 1945180.981 2542373.485 1987068.112 1602223.49 1217727.193 1717745.171 1193796.208 1486242.682 1486142.276 1077387.678 918683.7573 2928038.166 2034483.12 1813709.734 977187.9141 1349569.546 2300108.942 1211548.223 1665233.989 1638266.265 1698344.634 2442056.506 2566504.619 1880380.861 3549985.915 1718109.641 555892.2563 1107482.373 917305.4924 1113718.845 1539484.574 1956903.752 2150630.903 1259677.354 1076708.277 1243880.387 1784576.418 2506146.263 3761707.03 1880212.78 2158173.32 6712619.776 6439129.751 2370163.807 2313171.495 1230726.716 0 1443967.232 832855.263 2430391.129 2342219.645 1836434.845 1057804.17 1152249.919 1622574.313 2016240.062 1714366.819 1676658.361 0 1790134.319 1829151.044 2870088.96 1895039.778 1111946.495 830493.408 1335121.372 3128719.194 1605980.297 2671589.892 2048536.032 2104566.648 2023509.638 1313499.867 1253990.023 1781493.61 1703250.911 2744587.593 3312667.638 1302394.973 3689615.015 2084985.324 1476820.74 2081502.425 3284175.783 2415750.106 633594.9136 2475751.869 3571462.152 2739379.306 5650613.612 5104891.574 1133097.647 1152534.883 0 0 0 0 1644858.906 1701019.069 2276150.429 466864.5683 1081850.506 915655.052 1868677.721 2087837.304 1140410.709 1619170.466 1760330.469 1406656.65 4303673.89 4158213.887 3322117.794 1709355.892 3115434.801 1537833.141 1363492.971 1185083.243 1478962.811 2257768.499 2573877.298 2256304.44 725437.6604 877237.1812 2546352.861 3673360.992 2719214.973 799834.596 4485036.288 2532137.189 2232058.091 1234104.449 2791360.041 2498664.124 2731509.364 2967483.011 2870969.267 0 681988.8369 0 1540408.059 C11644;C11660;C13980;C15155;C17532;C20239 Lamiide;10-Hydroxymorroniside;Hetacillin potassium;9-Bromo-11beta-hydroxy-16alpha-methylpregn-4-ene-320-dione;Metoxadiazone;6-Carboxy-5678-tetrahydropterin;6-Carboxytetrahydropterin M+Na;M+Na;M+NH4;M+Na;2M+H;2M+Na Multiple NA;NA;NA;NA;NA;NA 445.1325 96.5 4;4;4;4;4;4 445.2872_35.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1489038281 0 0 0 0 0 1300783643 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 129298549.6 129988751.5 0 132228919.1 129808845.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127932076.3 128498135.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128490949.5 128415897.5 0 0 0 0 0 0 113639250.8 112806046.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 113087013 112932472.1 0 0 0 0 0 0 0 0 0 0 0 0 128234820.6 0 0 0 143223490.3 0 116853365 115045092.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1289325955 1560094828 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C09421;C14630;C15088;C15253;C15317;C15321;C15369;C15408;C15446;C15447;C19797 Emetine;9alpha-Fluoro-11beta-hydroxy-6alpha-methylpregn-4-ene-320-dione;4-Fluoro-17beta-hydroxyandrost-4-en-3-one propionate;4-Fluorotestosterone propionate;16beta-Fluoro-17beta-hydroxyandrost-4-en-3-one propionate;16beta-Fluorotestosterone propionate;9-Fluoro-11beta-hydroxy-16alpha-methylpregn-4-ene-320-dione;6alpha-Fluoro-17beta-hydroxyandrost-4-en-3-one propionate;6alpha-Fluorotestosterone propionate;9alpha-Fluoro-11beta-hydroxy-2alpha-methyl-4-pregnene-320-dione;9alpha-Fluoro-11beta-hydroxy-2alpha-methylprogesterone;2alpha-Fluoro-17beta-hydroxyandrost-4-en-3-one propionate;2alpha-Fluorotestosterone propionate;6beta-Fluoro-17beta-hydroxyandrost-4-en-3-one propionate;6beta-Fluorotestosterone propionate;16alpha-Fluoro-17beta-hydroxyandrost-4-en-3-one propionate;16alpha-Fluorotestosterone propionate;44-Diapolycopene M+H-2H2O;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2Na-H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 445.2872 35.6 4;4;4;4;4;4;4;4;4;4;4 445.3156_31.5 0 0 0 0 0 0 580344.3219 336180.7102 0 292318.8732 549468.0303 445421.559 957031.2787 275185.9937 467997.3807 591519.3832 435461.7916 243181.3206 0 99277.69177 327906.5189 453562.8791 0 0 0 0 455573.9215 815582.5822 0 0 581188.1906 602990.7883 0 439348.6161 0 0 395225.587 242451.894 119116.0023 631277.6836 447096.783 471178.5544 0 353557.9454 0 0 0 0 0 0 0 0 0 0 349878.4473 0 0 131527.741 0 356309.5567 214021.8238 535047.7221 1282920.907 453793.5138 441421.4923 380712.114 1045261.37 335078.2874 516863.7126 473228.2095 1286129.322 341286.6354 0 0 541907.6265 751467.2189 729009.5388 152855.9074 168069.3589 0 385041.2709 427262.2809 524307.8552 0 178645.2147 0 205672.3566 182645.5336 111244.839 315774.7597 196913.2697 1042623.117 0 0 0 0 0 0 0 0 0 0 383717.9345 383070.5334 0 85481.04644 392431.6596 1421126.333 588855.3018 683600.5393 0 0 216883.6358 426856.8688 219620.5631 392035.5254 228455.8294 682814.8185 882253.4596 341323.3888 0 0 0 0 193177.3765 0 133265.7594 378913.3749 917922.1128 706797.1032 225665.293 852471.5735 1239430.045 1248185.92 0 159476.0944 0 155577.7735 0 550330.0216 0 0 0 0 0 0 0 0 0 0 317114.776 424909.5353 0 233679.8581 149648.1646 0 0 0 972222.939 218088.6158 0 501017.0292 0 0 0 863261.3211 0 0 0 535125.4786 452028.2729 427519.2374 207746.0922 0 1773061.635 458373.3048 530158.9413 0 633717.165 240798.5059 0 206393.8137 694836.6272 479170.8433 420826.9602 0 0 0 0 0 0 C10576;C17995 Cannabisativine;Istamycin C M+ACN+Na;M+ACN+H Multiple NA;NA 445.3156 31.5 4;4 445.3199_29.4 0 0 0 0 0 0 3782887.472 5042956.6 5556653.726 4774596.448 8628624.146 6761016.875 6014317.439 4526792.741 3698769.304 4599467.036 3462138.603 3719985.273 5595691.868 4519686.033 5538051.569 6028644.658 0 11839201.15 0 0 7795890.523 11400865.67 4803768.656 0 6840890.052 8247674.075 2014035.218 5721600.085 4503635.13 0 5688187.213 4805070.737 4689462.704 8214778.973 5908340.081 6147659.797 0 5410349.122 0 0 0 0 0 0 0 0 0 0 5483962.05 2200047.834 0 7478026.91 3695127.055 3779314.111 5312142.076 5672959.16 8236928.342 3519811.409 5073431.563 7804064.772 6892439.7 4048518.753 6748908.85 5589964.736 10342687.47 8953882.113 0 0 6182881.272 8197919.369 8683605.407 4214407.589 6197566.017 4208285.519 5250538.725 5900473.879 9622535.296 5171163.702 6224567.242 5556831.163 5200771.165 5443212.555 5382291.499 4223358.057 4777018.557 6281380.301 0 0 0 0 0 0 0 0 0 0 4765463.475 6386348.493 3661212.504 3885397.719 7122010.397 11693801.27 12384809.2 5990570.861 4484082.032 4143406.831 5883255.077 7837325.587 8602900.293 5123218.42 5799482.375 9276208.611 5310075.77 6144569.104 0 0 5095199.428 5904031.623 5362639.955 2549117.26 5472979.801 6011126.271 6917810.489 4281717.15 5023697.767 5964036.997 7547209.728 9614464.064 3986207.245 5244199.244 3238828.851 5581557.4 5561576.758 7339350.652 0 0 0 0 0 0 0 0 0 0 6480292.024 4388715.337 3275909.513 3309454.127 5122886.987 2800734.323 0 0 9096670.043 4307726 7820376.544 6257641.245 0 3003698.938 8438373.474 6697617.164 7494696.035 0 0 8317698.9 4745796.996 6618172.01 6233181.817 7047200.713 8791267.264 8965531.814 7016442.355 10657819.5 8020401.844 4414151.759 4802191.125 6143918.268 7721320.831 3900229.752 2853936.093 0 0 0 0 0 0 C14968 3-(24-Cyclopentadien-1-ylidene)pregn-4-en-20-one M+2ACN+H Unique NA 445.3199 29.4 4 445.8394_64 1658624.989 2282000.359 1253978.38 2442392.537 268306.129 303262.651 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187210.0288 211944.4754 0 0 0 0 0 0 0 0 0 0 0 314323.4005 0 0 0 0 0 0 245652.5503 212734.0429 1832148.485 1785287.573 1974324.332 1369836.913 1000133.379 940720.841 0 0 1687170.245 0 583404.3833 2356693.594 0 472464.1326 0 252189.2542 985068.676 814273.4012 1211283.462 770141.3411 648718.9742 1575086.065 1322746.676 1187905.468 847139.882 0 0 0 1532215.986 374887.2024 0 957610.4473 2412984.056 565019.0743 704009.4975 374303.3905 0 1310447.368 3233101.581 0 2118029.481 869399.6047 1062667.994 694533.6298 297509.5483 1452263.194 289893.3543 302307.6299 767422.3534 1021235.573 1335663.445 1258093.635 1154649.272 1223968.968 0 537941.8005 4951234.768 270132.7808 1302192.142 381575.6934 0 1497364.335 0 0 330434.469 0 0 1475179.254 1287118.179 1174540.393 742242.2893 766978.3164 994899.5777 191845.625 694689.3211 0 1049593.356 786152.5639 1531523.997 1063015.648 494767.1343 641944.6753 1420177.057 0 1411385.458 577368.0804 572108.1795 454199.6185 0 612515.3885 704001.608 1275186.192 0 139331.0998 249684.3859 405250.1962 1037952.644 1088214.39 1197103.529 1352821.44 1239714.893 1329302.78 0 1393108.97 0 0 421677.6843 52533.54842 590071.1707 95183.54238 0 0 1237734.221 970048.338 0 59875.40587 0 0 0 162814.3889 250209.2684 270960.2673 0 1563939.631 6162209.922 981437.6729 544139.3422 1038503.435 0 1535077.762 1956143.866 1293481.032 0 154903.6826 0 1839159.859 1227531.829 970717.3627 1660532.711 117012.8825 172498.6752 1215597.799 1364565.042 1444907.544 1988246.563 - - - - - 445.8394 64 4 445.9627_15.8 0 0 0 0 0 0 0 0 0 0 0 12713.10334 0 0 0 0 126502.2329 57831.77955 140849.0704 139688.11 158205.3318 0 133969.8851 115391.0053 91718.78734 141666.918 80825.43951 111189.3128 130615.7512 73680.77322 114386.5861 137198.7861 63710.05981 0 79256.8332 192296.1625 39175.90706 130210.022 0 125583.7516 142794.6533 152823.5106 171827.2878 141993.4182 127499.6237 144968.9781 140424.8119 95087.93645 0 249864.8953 223390.1371 227468.3832 84846.41492 157049.5154 96917.70652 222185.528 106934.0344 76291.0265 189156.7029 168881.0372 169199.2902 147220.3951 190763.8084 0 0 0 0 62845.55894 0 81654.52493 35861.74003 0 116357.4182 100917.4694 87974.94233 148969.3463 0 0 0 0 0 0 0 47885.86971 0 0 0 89714.89319 95615.17347 0 90807.8977 0 87264.27339 60460.82182 133460.9947 79973.97649 0 0 123513.589 153351.0628 37284.02821 41574.84227 67785.36739 52292.0597 0 71184.48253 138281.3199 41948.85091 105701.7394 0 0 105032.264 141455.7182 161570.8376 125913.7894 87294.28112 87123.48384 144479.578 131898.8626 106843.7125 0 0 97520.92389 150888.8393 83084.19059 456230.7353 174504.9912 136797.4407 146394.5022 109396.9447 0 0 134656.2412 185537.6226 126542.1239 0 137485.6165 127483.6906 172264.6795 92321.26884 102033.3381 90965.48754 118747.1606 119321.2639 167268.8591 0 99149.23087 85872.88742 94362.98093 105087.1865 91137.6371 82150.09087 101112.5744 88736.03757 67988.96956 77099.9188 98373.49518 96041.52901 100111.073 101020.7318 73591.69988 80753.74994 102151.0633 87249.52394 104781.2673 100222.7034 80284.85191 88943.76875 104687.7549 0 0 490519.2808 0 0 0 57251.739 0 0 0 0 0 0 0 0 0 0 0 65478.49485 0 0 0 - - - - - 445.9627 15.8 4 446.0752_78.6 3644262.623 237045.1933 565706.001 439654.5341 525975.2809 1294322.101 0 82757.46118 0 0 368144.5707 0 0 0 0 210650.7723 0 0 0 0 0 459557.9093 150721.0233 0 444356.3443 0 0 0 1113004.86 0 0 0 0 117018.861 155520.1236 0 0 0 0 0 0 0 0 306796.3693 1437284.014 2178608.712 817510.2186 1376737.194 2151393.091 365773.8201 0 364541.7089 0 4237429.737 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245369.8147 351644.8815 0 0 0 1722350.164 0 0 0 752835.9674 0 0 0 0 0 233892.9696 0 0 0 432866.252 385426.8968 420482.3241 578342.0109 0 328158.4145 620235.8435 969617.4099 0 0 234826.9774 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2890572.782 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 511970.0385 489165.4455 378401.8251 574084.335 0 170348.6454 566991.9726 822739.6839 2182417.434 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1411882.815 0 0 0 2696367.547 0 0 0 0 0 0 0 0 0 0 0 0 268138.2869 0 1252300.412 1049839.014 0 2813659.36 C03794;C07334;C18409 N6-(12-Dicarboxyethyl)-AMP;N6-(12-Dicarboxyethyl)AMP;Adenylosuccinate;Adenylosuccinic acid;Oxacillin;Cycloprothrin M+H-H2O;M+2Na-H;M+H-2H2O Multiple InChIKey=OFBHPPMPBOJXRT-DPXQIYNJSA-N;InChIKey=UWYHMGVUTGAWSP-JKIFEVAISA-N;NA 446.0752 78.6 4;4;4 446.0912_61 2423096.708 0 0 0 1817456.237 558464.6146 362163.6801 1741389.728 67555.28919 173446.918 433585.3599 117033.8361 0 506727.171 1261133.426 129992.159 0 0 2167015.076 754076.9259 0 0 608003.637 345356.9793 0 2611794.833 134477.0521 0 161630.0245 135725.3597 0 550329.5057 0 157200.2821 141313.4569 1051891.855 1504042.408 0 304271.9888 341488.0625 3168897.742 118521.1934 0 379589.7804 323929.4104 2863099.844 0 0 0 0 0 0 1348852.814 690400.4471 0 463508.038 357634.1487 0 0 781463.1319 0 0 0 0 674066.1137 404899.4677 689236.5163 798495.5661 2566955.835 1190010.57 298141.2745 1162237.629 2863265.617 1113915.333 695692.4181 863348.7072 0 633516.9943 2593113.834 0 0 3372770.28 871172.7833 0 575761.8014 504067.1441 2583822.361 0 751173.5485 778758.676 262507.5318 2732311.967 1283558.004 1293982.804 0 0 0 0 0 0 1135463.104 926458.3908 363011.7291 440033.187 415844.4405 1877057.316 0 0 188038.6754 734556.4847 0 1323178.308 5059194.608 488658.6322 0 0 3098885.342 528168.8397 534023.2776 0 760761.55 935861.6981 4307991.951 0 555056.9115 0 554264.5093 0 0 202435.4144 394161.0064 350421.6199 415762.6887 559422.6244 1297795.143 575257.1831 1371705.145 706385.6686 700781.3743 540094.1469 769203.052 914163.5993 0 0 0 0 0 0 667654.7254 707418.6317 2036340.548 2604840.884 524227.737 593340.5603 644645.6667 395276.3482 315699.5592 1054398.88 428746.4192 497223.78 2824862.885 1806710.191 282224.8121 0 5735097.804 411198.1049 402323.5339 2042647.427 656919.7899 2445375.112 1369941.7 721018.3169 0 748596.2083 682644.7002 664764.8723 537699.6898 522808.4062 0 610232.9848 1782102.877 2182508.245 408950.1132 756814.3973 852532.7214 845961.7635 1051490.322 0 0 0 764529.4092 - - - - - 446.0912 61 4 446.1196_30.2 0 0 0 0 1489424.632 877669.8252 5446235.674 0 0 0 0 0 0 0 2044625.583 0 0 0 0 0 14431663.92 0 0 0 2098649.766 2277728.378 0 9245701.49 0 0 0 0 0 6991474.107 0 0 0 17661826.69 0 12393704.09 0 0 0 0 0 0 0 0 4174412.153 0 0 0 900198.3527 1042252.327 0 0 0 0 0 0 0 0 2159487.68 3217895.973 14868232.88 0 1836171.538 0 0 1379660.165 0 0 2665218.994 3487125.669 0 2235114.106 0 0 13874034.23 36915883.37 0 7747432.454 0 18349473.94 0 3308374.724 0 1386890.076 1595841.622 1645356.296 0 0 1388367.35 1901486.712 15959811.42 1515498.056 3834797.293 0 0 0 0 1391549.212 0 0 0 0 0 4999629.929 0 0 0 0 0 0 0 24980132.29 0 0 0 0 2051638.438 3419824.824 27957590.52 0 428732.5337 23484749.43 535648.2341 0 0 0 0 722285.9838 0 870553.9292 0 0 0 10693353.46 534526.3424 251776.8758 0 1382403.918 0 8809542.455 2999297.392 0 0 0 0 914112.3948 0 0 5458734.237 0 0 0 0 0 0 0 0 0 0 0 0 0 2045071.85 4843987.888 5533069.014 0 0 0 0 8742704.129 5933572.023 5847704.058 0 0 2373021.643 0 34418815.16 2667376.258 0 0 0 0 373055.3131 0 0 3450716.045 1228681.49 C11751 Talampicillin M+H-2H2O Unique NA 446.1196 30.2 4 446.2592_32.9 0 0 570373.6116 1367198.193 1081601.325 1474053.164 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1339603.545 1310039.265 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1335222.043 1380620.881 495443.2389 1779839.505 0 0 793882.0671 640319.9025 453320.18 498554.1333 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378176.8164 722315.4345 0 0 0 0 0 0 2663133.59 0 0 0 0 2979527.403 0 0 0 0 0 0 801156.7998 1282441.604 881352.8562 749211.9094 0 398724.7971 1120148.257 975567.8848 753018.6784 585670.4025 163047.9201 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 467194.9718 1098491.405 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1166573.047 1147539.01 1094694.695 2259926.696 0 755277.3826 737390.9646 805988.2227 673480.5611 413568.7682 0 0 0 0 0 0 0 0 2867557.109 993995.8049 0 0 2815107.38 0 0 0 0 497672.9988 481410.3905 0 0 0 0 1880226.952 0 0 0 0 0 0 0 0 0 0 0 1042851.332 889943.8967 890381.4959 1243651.965 0 0 C11960;C11975;C17704 Avermectin A2b;Avermectin B2a;Antibiotic JI-20A;JI-20A M+2H;M+2H;M+H-2H2O Multiple NA;NA;NA 446.2592 32.9 4;4;4 446.2958_32.2 0 0 0 0 0 0 1686916.326 1724767.012 0 3055872.503 6530182.096 2603765.966 2172942.068 1683529.728 1478338.941 1610192.531 1161037.049 1065917.588 2369357.17 1436404.352 2216554.749 3012755.465 0 6838481.298 0 0 3020492.072 5103355.42 2206093.368 0 3701592.251 4548010.492 0 2151595.347 6968900.092 0 3518390.458 6632442.595 2813460.27 2629658.925 4957940.592 10749609.95 522725.5303 2008231.884 0 0 0 0 0 0 0 0 0 0 1335595.053 697902.7291 0 3289224.702 0 5200875.99 2920882.229 1629172.142 3658547.19 1608769.748 7740938.448 2411382.319 1495496.986 3997006.02 5210341.607 1569748.771 2581691.798 2406822.747 0 0 3053969.035 2439815.551 3249995.954 1667192.071 2266606.103 1343440.859 5850872.791 7187416.016 2743017.424 5636416.867 1692146.931 11155646.87 6399028.162 8656141.068 1438617.448 4189812.362 1404964.669 4004526.671 0 0 0 0 0 0 0 0 0 0 2941239.646 2708673.157 14982642.79 2140641.538 6425068.609 6642424.691 5623278.767 2219796.12 2489487.302 1899449.445 2522531.388 4107600.326 4670081.433 3521677.806 2915900.654 4474865.548 2956614.111 2638298.975 0 0 4101992.261 2035177.178 1964878.74 1071497.344 2625980.417 1718032.276 3058134.8 1259901.358 2834925.228 3118057.243 3555278.895 4163886.706 1530129.201 2325389.146 1453369.664 2470167.18 2133697.196 3647704.959 0 0 0 0 0 0 0 0 0 0 2731370.274 1711543.816 489547.2767 8284940.231 2308514.242 1344364.158 0 0 6561587.014 1916868.058 4855282.512 4004190.24 0 0 0 2838196.717 3381963.767 0 0 3419111.317 3121234.047 3131474.662 3011074.418 2741027.482 5701287.062 3642420.236 4205604.957 4507496.969 3706623.322 1499342.376 1381151.693 2000718.291 4024118.294 1551577.597 11249302.1 0 0 0 0 0 0 C02033;C17706 Gentamicin C2;Gentamicin C2b;Sagamicin M+H-H2O;M+H-H2O Multiple NA;NA 446.2958 32.2 4;4 446.3161_26.5 0 0 0 0 0 0 0 1540647.016 1955194.631 0 0 0 3610526.216 2857402.08 2780062.021 2492841.999 2005581.627 2219301.785 3493251.362 1992543.559 1725539.909 2838818.618 0 3266619.592 0 0 2655852.913 4347428.405 1537541.926 0 3876183.552 0 0 2073723.418 897675.1731 0 0 0 0 2170794.704 1984789.107 0 1502902.565 0 0 0 0 0 0 0 0 0 0 0 3396091.34 959295.7924 0 2532532.682 2159974.924 1514280.799 1883126.981 1795267.039 0 0 0 3199008.314 1863860.738 0 2029661.819 0 5520042.094 2851167.159 0 0 0 2596372.146 3172536.758 1062532.765 1710972.281 0 0 0 2915222.496 0 2172999.417 0 0 0 1796376.12 0 1572624.892 2161242.195 0 0 0 0 0 0 0 0 0 0 2379552.738 4275864.742 0 1185631.363 2933965.192 3648543.203 4614851.568 2716576.301 0 1291227.139 1919893.452 0 2605418.448 0 1174503.819 3121666.56 2042652.045 2195791.465 0 0 0 2814668.221 2711550.363 1116570.786 0 1926583.584 2321102.601 1258427.756 2196095.622 0 3313770.477 3811087.743 562768.1534 2822159.451 2400936.438 2126184.385 2787990.608 2616931.748 0 0 0 0 0 0 0 0 0 0 2519221.581 1473769.473 1488458.633 0 2258733.418 0 0 0 0 0 0 0 0 0 5974656.102 2312472.932 2336567.326 0 0 2750048.248 0 2291032.898 1809286.953 2738867.073 0 2797008.115 0 4167282.024 1669527.779 1985853.696 2892936.587 2722723.588 0 1989065.767 0 0 0 0 0 0 0 C10641;C15128 Aurachin D;1H-5alpha-Androst-2-eno32-bindol-17beta-ol M+2ACN+H;M+2ACN+H Multiple NA;NA 446.3161 26.5 4;4 446.3831_25 1758448.977 0 0 0 236027.401 341629.7012 1228675.048 1161007.672 0 0 0 0 0 0 0 0 482080.7092 1900297.306 0 0 222065.8944 0 1518273.784 1226622.143 418876.9325 856460.0296 730647.8788 0 691556.3553 0 0 0 1691621.018 0 7836932.382 0 455864.334 0 1773615.557 842128.66 0 935843.3937 0 0 269075.4502 383426.0539 0 0 0 0 0 0 510410.8662 432358.0276 8820728.197 959133.6782 1170841.896 0 0 94909.68308 0 457830.0457 0 0 0 0 1724289.701 153233.9672 0 692425.2086 0 4602408.37 439287.6109 1107032.071 0 5906290.252 0 1884248.106 0 3627874.316 0 2435035.612 673982.2985 0 0 0 0 1799397.45 5881885.437 2977865.813 366605.135 973905.6217 258774.0824 379253.1838 0 0 0 0 0 0 605199.3438 482767.9687 1539374.233 0 0 1307035.134 1154510.236 1213525.077 0 1829714.642 0 3243816.915 2176560.663 589114.6266 2074596.369 359228.1753 199198.9626 0 0 0 760953.2036 430503.6201 0 0 0 207692.912 0 0 0 412721.1321 0 0 0 0 2652202.855 0 392985.2063 0 1275308.504 3655218.991 1265611.425 587501.1997 0 0 0 0 0 0 744006.5551 679210.9838 0 563009.96 573247.7941 577602.9865 542934.2369 645454.52 0 0 13450978.1 774456.5001 0 0 0 0 0 0 856847.7577 506168.3765 1770599.029 0 583152.4589 0 0 0 676977.1306 0 0 0 538933.3692 0 0 0 0 743597.3916 1055804.528 637208.2557 519768.6318 0 0 0 1041991.063 C10611 Pithecolobine M+ACN+Na Unique NA 446.3831 25 4 446.6684_56.7 15580021.82 52853493.87 40549654.65 42229228.52 24723913.09 27879852.33 19173055.47 26460171.63 20522597.51 23350730.81 26823494.97 28102525.29 22627149.38 22429079.84 24266310.19 25362801.36 28999241.95 21103112.9 29014187.89 19434229.18 24423366.55 25925076.86 17831927.14 25478067.07 25764259.69 27790945.56 19260606 23176850.55 23162432.03 29033790.23 23476565.83 22740070.26 19041509.22 23770647.46 26326947.18 21026197.91 14414827.7 22192461.17 21460223 26566168.31 26315621.22 31486716.81 26861013.35 21966053.88 23494812.74 29304627.92 45098169.82 45078516.93 57342436.99 53937460.09 41179710.21 40493729.45 16390448.6 19058691.4 25487261.06 24200770.94 23988939.17 29718925.31 25556105.48 16667516.83 26706515.74 29226132.02 35386348.9 23966972.68 18616729.43 25198758.5 21854875.66 23934050.21 24563081.74 25647970.6 27520217.5 30037978.47 15854989.86 17939679.8 24985547.39 31683456.39 31801193.23 18026380.52 22700932.01 22566017.79 22129373.03 27115497.93 16111751.11 26563931.14 24294574.15 23646018.44 28614234.09 22576056.46 25229122.45 20328971.6 21413263.11 23260422.68 22231022.92 24414565.06 41039579.46 40644141.23 53292094.07 49957652.67 42832014.33 41726488.26 13774347.56 15102275.7 22187631.73 25985807.79 23429118.76 24386278.82 18566443.03 31721001.87 26524686.3 17438702.9 29918518.25 21040582.8 27931168.77 21697356.38 25791162.53 24791094.9 24836171.93 24595538.88 28458436.09 24387640.62 15456458.57 15105831.85 20509042.9 24457417.54 29003663.44 29155287 29428359.41 28049882.58 35159859.11 28777769.2 26742185.84 21217901.93 29315110.95 18354594.46 24909097.41 23252788.99 24697370.09 18657110.92 29324031.33 22757813.72 19390685.24 22780883.64 39998108.65 42515112.54 53107947.89 47038641.6 34155008.58 38342624.71 17063902.91 20619431.56 26466906.51 20864418.79 24073310.79 25847300.18 22988313.77 23731612.23 24764070.94 26433102.41 25557586.58 22272548.5 23898099.48 28832750.74 20190451.22 21613258.67 15467258.15 24915738.06 27378244.3 17699156.17 17621218.95 23431909.23 32167328.73 21763259.86 20953994.14 22525447.91 29770490.03 43463170.16 25808933.59 23851429.53 34584622.39 21497140.73 21626057.7 22093576.53 25770784 23458133.63 27324332.31 22053946.23 21699276.41 42545847.23 45329226.98 46844856.64 24104496.31 - - - - - 446.6684 56.7 4 446.7165_55.7 0 0 0 0 5600722.22 4061252.283 5665567.53 0 6748622.525 5331415.37 0 0 0 0 5316616.398 7007256.591 0 5700457.498 0 5429680.623 0 6205078.052 5364625.283 0 6124654.212 0 6223209.479 0 6145116.608 0 0 5454904.019 6111959.728 7225817.181 5642828.773 0 6240046.43 6101647.319 6239481.453 0 0 0 6328254.633 6408573.809 5466856.227 5716231.703 0 0 2692374.483 0 0 0 5318914.432 4892121.598 6974354.621 6550402.829 6104750.094 0 6663285.714 6089101.516 6038393.163 5984738.109 0 9185782.408 5994563.406 0 4886028.619 5379205.354 5135532.354 5020947.033 0 0 4721858.955 4770557.098 0 0 0 5549628.071 5423092.223 5413361.161 5583787.21 0 6192052.017 6582302.683 6385704.396 6174082.441 0 6390627.674 0 5845268.125 5538455.547 6476406.115 5242761.236 0 0 0 3220026.219 0 0 0 4451304.833 5032536.356 6311973.473 0 5765595.81 5691047.325 6737743.774 6583623.511 0 0 5962315.708 5040461.527 7405359.36 5431581.886 0 6242933.925 5327198.594 6039161.872 0 6138224.843 3840084.365 4179667.885 6781076.852 4602986.37 6589391.495 0 0 6910593.761 7160336.19 5286750.799 7049223.952 6179691.125 0 5776612.947 6389509.937 4084700.803 0 5961234.902 5855068.152 5481064.42 5616994.994 0 0 0 0 0 3676773.27 3223993.916 4808492.903 0 0 5576265.398 5295754.884 0 6348192.964 5785097.631 5779894.639 0 0 5869874.307 6193447.57 7606465.503 6153727.338 6654376.309 6567293.191 0 0 3923331.732 4524294.36 6647350.685 0 6561316.258 0 4454620.082 0 0 0 0 0 5963818.907 5634643.452 7095591.612 0 6139025.679 6278387.772 5122997.773 5645092.201 0 0 0 5767225.442 - - - - - 446.7165 55.7 4 446.8307_28.1 1900617.923 0 0 2875402.755 0 0 1322042.954 1880890.414 4164130.918 4633604.491 897413.3444 2079056.322 5126053.761 2363679.762 1403050.39 1080009.404 1085693.56 2506137.446 2636490.949 2564152.602 1913875.485 2666363.259 0 5028469.579 0 0 1177420.847 2189527.886 3693988.844 0 3124521.032 2308778.576 0 4263015.481 2735277.396 0 1506852.32 0 3636041.748 1335496.92 1834549.147 1892365.653 1411215.082 3120255.064 0 0 2411034.317 2265105.093 1043714.476 0 2391665.245 1672023.867 0 0 3303868.564 1713906.528 0 2219010.797 2815917.258 2694071.864 4427723.952 2898389.604 3799538.829 1721243.576 3787765.671 3361747.997 2647284.801 907457.2948 700796.6356 2563475.138 5913310.004 3362193.909 0 0 1268586.229 2909062.624 3004783.068 2277912.982 367223.6692 1307753.681 2614169.786 1613408.638 3568436.892 1549025 1408234.421 5430078.419 1436136.326 2330467.827 2423991.758 1108350.382 2318603.06 1033538.014 0 0 934191.2957 0 1197534.412 0 971656.5178 686347.727 0 0 5698840.032 3222528.96 2398451.387 1438520.446 2585904.732 4211704.242 4543702.137 3099416.692 500675.2706 1303876.893 3202117.978 1450161.259 2183553.02 2114810.007 1332284.237 2219028.104 3885173.287 1999751.761 0 0 3213117.418 1622663.454 1956608.111 1205956.942 1140544.54 1389840.084 2921678.197 2277079.724 2204998.466 589293.998 7255594.01 4126535.395 1927178.678 1550476.617 2559098.978 1751166.572 3819668.47 1938654.409 0 0 953162.5456 1890873.443 1665984.035 0 1166533.411 449688.2035 0 0 2457490.219 1437767.361 1210559.761 1916158.827 3095410.249 1247867.217 0 0 0 1825025.118 2089787.885 2342544.12 0 2082716.963 3796563.435 3721869.998 2493704.225 0 0 3390739.198 1019569.011 3346566.802 2338800.022 1378882.403 3597737.581 4772367.677 3295714.585 5645035.852 3049532.145 5529343.968 1724673.416 5642532.2 2217207.863 0 933447.9178 0 0 0 0 1096026.764 3244413.229 C07099;C12831 236-Trichlorohydroquinone;346-Trichlorocatechol 2M+Na;2M+Na Multiple NA;NA 446.8307 28.1 4;4 446.8488_57.6 0 3819412.405 0 0 0 0 0 704176.7305 0 0 3026996.122 0 0 3639336.379 4418249.546 0 3552723.795 1065532.185 6899245.027 2976256.071 3208817.782 0 421491.636 0 0 0 0 0 0 0 0 391517.3341 2038441.027 808587.9138 0 0 2630645.708 0 0 0 484611.2051 0 2138461.265 2042228.812 0 0 0 0 2031663.839 2912926.704 0 2206807.196 267720.1217 537684.3934 0 1039853.401 599292.6508 0 0 4801764.186 2489935.271 0 0 3456257.429 0 0 374486.8077 2682633.001 0 0 0 0 0 74544.42856 3820663.328 0 4502849.356 0 7712098.967 0 0 0 0 853506.6979 530625.7595 0 0 3121681.876 0 0 5107142.298 0 0 469996.0039 1236701.144 0 3161897.517 2163551.336 0 0 155078.9794 86814.53184 360321.2305 0 556476.5943 0 0 0 0 0 0 1569679.015 0 2591230.41 0 2381085.497 2174503.768 0 284496.9095 0 0 125718.7303 659628.0148 6791980.746 5420062.808 4292721.956 0 0 0 2502330.665 4589145.338 7962651.161 9142126.405 0 0 4645572.522 3454785.025 7083930.142 2402869.113 0 0 0 0 0 2094529.648 3058088.852 0 0 0 0 2929451.271 3082423.055 2333599.162 0 2583934.099 0 0 695095.6292 5375543.49 3971952.814 0 520991.3454 0 0 0 0 8260611.828 0 335110.2105 3016008.229 0 0 2712007.673 0 0 0 681932.1267 0 204483.057 605323.2035 0 0 1291107.475 0 0 0 0 0 0 2845612.898 0 - - - - - 446.8488 57.6 4 446.8827_44 2732203.159 0 0 2094592.95 0 1439206.236 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 824094.7088 0 0 0 0 0 0 0 0 0 0 1035545.918 0 838895.1273 0 6679718.151 0 886564.966 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4912546.89 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7523085.464 0 7404237.195 0 0 0 0 0 0 6398109.963 6711115.622 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4479100.428 0 950703.5752 0 0 2115355.999 0 0 0 0 0 0 1011032.058 0 0 0 1316299.123 0 0 0 7431489.072 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 446.8827 44 4 446.8876_64.1 11754231.54 60951454.1 38871311.67 37536127.12 9911587.529 9469825.344 7306772.238 8244971.625 7046055.446 7731262.935 8450063.294 7586499.356 6807924.347 7444961.281 6953287.913 8836593.186 6981171.957 7025666.89 8151191.839 9201164.48 7391872.163 9092867.877 9071319.244 9892378.232 8385542.202 8768352.482 7002376.352 8019012.383 7064943.778 8872720.527 5937621.938 7817763.341 6090325.496 7786864.274 7746732.928 8087840.798 6775742.188 7113825.06 7341040.541 9363292.129 8191883.019 8015299.421 8796495.855 7270954.097 7869198.787 7817281.254 33178456.38 33540669.16 51504472.65 62046110.49 37550907.72 37939222.93 11151916.24 8202133.947 7964959.754 9097135.903 10680536.29 8972977.586 8503882.124 7055120.134 12147538.3 8447771.882 12878130.41 8551752.896 7614676.355 8136593.236 7865997.644 8354760.926 7519309.523 9175008.31 7757573.026 8723912.575 6411634.484 5946915.763 8157176.592 9144540.723 8477056.481 6021124.286 5734581.869 7645234.486 8097186.554 8681081.602 8034386.877 7147804.088 6467700.5 5507630.75 6689407.75 6494699.221 10035675.07 7883779.37 7418866.328 7931437.364 7522902.365 8737176.871 31120796.06 31513643.68 50502393.46 56272918.35 37145617.95 35494942.08 6280228.172 8294098.303 10437359.97 9147041.828 7027108.417 9278585.374 7014600.247 9426098.937 8217293.317 6773505.088 7765784.107 7668085.129 8029107.92 8234270.643 6331776.371 8611154.61 6892499.492 7391915.444 8937983.131 8140455.637 9921467.032 12824154.36 7754134.259 5707890.38 11445555.61 6897896.497 8154826.542 8016001.738 6796603.24 6259496.409 8921281.429 6312943.76 7548418.22 4400595.33 5427277.198 8067481.237 8082897.938 7883588.281 9418967.906 10478529.25 9707172.732 6524900.227 33733286.81 29707286.37 55234492.28 51494942.8 37873772.33 36978009.15 8442712.532 8307251.673 7524761.306 5003013.512 7827075.006 8419498.699 8503319.878 6954908.751 10501607.17 6497668.496 7915717.593 9415197.151 9145903.545 9120139.111 7237729.447 8107110.422 10898901.77 7931928.652 5899954.434 8245025.319 6084070.233 6493295.868 7425797.59 9020585.333 7642734.817 6795416.442 6637456.868 5729831.125 8762661.59 7714541.854 8861292.877 7088976.969 6251411.032 5093431.033 9103738.884 6910800.963 7943752.043 8221897.363 6910269.869 33476638.62 33410313.89 53164140.42 11980626.91 - - - - - 446.8876 64.1 4 446.8878_10.3 193518.1799 398309.2715 90166.0527 409030.4894 189567.828 67567.12447 225251.5488 140901.5822 167238.1678 269871.703 186119.0218 204518.4573 284591.6866 262953.4195 174054.7278 312527.0168 225078.5645 205688.0052 263321.1471 159715.5272 219812.8793 300955.0209 256510.5708 236343.7581 239253.4844 283049.5153 302620.1306 193879.3797 296914.913 0 252029.2986 238798.1767 280126.7337 335652.5136 464922.9089 0 472109.9164 374642.5189 449096.4787 339558.2594 391567.7801 378197.9443 229096.3693 421786.1766 451206.0166 390114.2769 803753.4313 859772.0532 1243459.903 324005.9699 318409.5854 346205.0929 252873.0719 243565.147 250536.8982 255773.2793 265718.9489 250214.8619 263742.7785 247366.1324 236008.4972 296579.1879 236325.4028 1968768.207 233630.5939 225260.2169 247088.5621 226498.4232 219489.389 216676.4032 243615.9408 234864.5246 256405.2092 290465.801 244917.2545 217661.3245 247032.4666 247772.3119 234194.2856 241225.8948 236170.2849 245499.4167 213056.5311 253827.038 245940.4849 247901.7763 246380.014 258524.1837 245108.9713 263924.7469 270488.0953 258914.9712 242045.95 243174.7015 274556.5606 301479.851 326493.1569 809816.2896 810263.888 549885.7555 528460.8121 175855.9396 157351.8827 274962.2063 308176.4636 334095.0194 361753.3843 387868.9141 335010.1436 41866.11874 142793.4367 225951.7094 208453.9826 288023.8034 289880.1107 335476.903 319117.3331 420183.3759 271508.6471 277764.2952 300380.2797 344100.8374 371513.9429 404410.1293 171287.9829 228275.5425 384304.9882 165738.9885 186147.6381 141323.413 206768.5905 56097.29671 328979.0612 0 199265.9515 242252.2638 216251.6993 292029.1964 254780.4216 268936.4889 219547.3728 213768.4477 302740.9016 771074.4981 661149.2252 660306.2834 579764.5828 578270.5987 418836.8595 196344.4345 154580.2542 217816.2035 250242.9834 361025.4329 226258.1291 264898.2867 298245.3974 256154.8169 230823.8072 202228.7955 464325.5341 468444.456 397314.07 208503.0052 266179.6854 331375.9981 262544.1498 237198.0955 249393.9504 238870.6512 169968.8132 165310.9059 0 232281.1611 270394.7612 216395.4796 253800.026 199142.7111 215365.2585 92439.2828 213364.3403 0 173113.1133 275282.2607 207877.0233 201519.7417 266434.7878 605068.12 985043.7324 1006529.892 585265.6361 - - - - - 446.8878 10.3 4 446.8983_59.8 0 0 0 0 1440149.426 1492990.077 901364.5539 1120231.904 1192742.91 1103342.51 920122.9665 0 1057751.826 0 1232857.512 0 0 1224656.132 1072290.258 1070945.308 890778.583 1180220.754 1147765.941 1215131.572 1655702.189 1448421.071 1064688.875 0 1267547.889 0 0 1545368.253 1546203.824 1473374.677 1298479.965 0 1136870.68 0 1146643.468 0 1330031.595 1612981.405 1415641.924 1304240.47 1358902.706 1396750.503 0 0 0 0 0 0 1057331.888 1258905.628 0 0 364802.979 0 1528619.019 0 912325.972 1786181.461 2398765.917 2085389.836 1360317.375 0 1112674.715 0 0 0 1386351.332 2459628.969 922079.975 745060.5583 1188773.091 472596.56 0 1649058.233 0 1261669.056 1044610.659 1525890.957 826123.9094 1821382.784 1134085.865 827798.9419 0 1950206.887 2014767.034 2194298.337 1726699.902 1679659.737 2624443.061 1911073.282 0 0 0 0 0 0 904405.8975 689792.7379 1136913.777 1978352.795 1457627.548 1995326.256 1231612.536 2031361.444 1023958.567 0 4747146.304 0 2210065.287 0 1083679.459 1270127.69 1146574.707 0 738650.0272 0 950031.2884 1050337.619 1306108.334 1777907.962 708575.4502 818334.4247 0 0 1472410.846 539535.5347 1145034.281 0 1034241.662 1490493.174 1189665.288 1084660.956 818118.0458 1947776.831 1221453.814 1379608.849 1418628.987 1446984.221 0 0 0 0 0 0 900761.015 872008.6742 1391988.204 1615316.643 746347.5587 1481318.464 1490545.149 0 1410490.377 1410132.019 0 896996.8567 2257047.765 1345379.293 1046855.535 0 0 1210402.252 1748795.411 1276237.722 1078163.097 1933054.759 0 0 1110076.174 0 0 2468416.861 1394440.241 1502564.101 2971010.776 1002203.652 0 1085659.343 1905768.969 0 2118062.198 1934574.994 1585367.217 0 0 0 1421102.389 - - - - - 446.8983 59.8 4 446.9125_61.1 2312854.959 0 0 0 4848583.777 3308132.435 3969623.15 4644446.985 4654974.897 8457348.068 7441319.411 6367975.223 3192878.307 6083783.952 4088575.267 4624640.741 3197784.837 1505449.704 6147165.688 5341912.032 7136786.542 5423115.221 2033555.966 5083371.895 4618741.815 4768336.645 2215940.88 7639462.986 6518362.59 5112498.605 4637821.932 6108209.471 3973619.359 3711198.762 6060442.3 6333422.76 7039032.779 5075481.757 3790536.197 4202179.319 5075848.58 5283950.567 7159636.382 6238372.085 4371277.945 3304128.709 2498378.386 1947117.641 0 0 2277300.021 0 1903100.987 1487057.121 5124663.416 5240892.878 5449498.884 4989038.862 3558347.538 7741272.771 3132707.616 4851348.774 6157906.939 5651099.686 5161914.488 3058309.908 6083758.075 6171490.761 7332301.526 6104424.831 1818281.304 2083017.184 2614342.289 2534979.675 5345409.544 7945764.288 0 5583949.396 5071757.83 5388343.689 5027679.482 6189819.747 6336898.122 5272607.863 5382190.926 7870140.411 5416940.666 5362232.574 5677396.099 4280861.047 3043582.436 5660082.381 4428499.367 4374333.906 0 0 0 0 2139327.557 0 2635016.981 2861626.944 7471912.932 2673497.623 3557216.599 4869257.783 4277525.548 3686883.33 6137191.409 827614.974 0 7059599.455 6562019.178 6776958.774 4433446.215 4007312.979 5056480.299 6480809.859 7047361.259 6517878.745 2660446.462 1448936.47 6665092.68 3740101.07 4149701.153 6465309.909 4736505.17 4928104.991 5580092.997 5352419.19 5578543.673 4601098.851 5300550.327 4880859.205 6076511.76 4571631.359 6960670.573 6573792.003 8681180.01 4144348.418 3924733.717 4795747.209 0 1521786.968 0 0 4068883.486 1181441.722 3026527.966 2666908.573 6126317.433 4842406.749 4937140.082 4018116.541 7599196.722 4849129.709 3009974.724 3265714.865 5423721.108 6088083.012 5105162.636 7295709.789 4350722.058 2636910.094 4613797.052 5777051.336 2677881.625 2489748.133 2760701.163 5979696.945 7092884.03 5555397.221 3985942.253 6692808.258 7496481.776 6336625.378 4690623.8 5630395.297 6003003.913 6463738.103 7207010.267 5682529.601 5820610.593 6623407.634 4216499.068 3346688.811 4348768.786 2451602.248 0 0 3767597.658 C12105;C18965 Thiotropocin;Bromofos 2M+Na;M+2ACN+H Multiple NA;NA 446.9125 61.1 4;4 446.9359_65 0 0 0 0 2656070.337 2437977.605 0 5212444.751 0 0 0 0 0 0 0 0 0 0 0 0 0 3137213.925 2058164.749 0 1848829.734 2011034.402 0 0 0 0 0 2475187.188 2854882.326 2636679.522 0 0 1545780.211 0 1233655.733 0 0 0 0 0 2133213.522 2712363.695 0 0 0 0 4115074.643 3061617.57 2531222.558 2570323.863 0 0 2153588.652 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2207489.41 1559816.885 0 0 0 185874.7789 0 0 0 0 0 1219235.654 0 0 0 0 0 0 1818227.762 0 2885489.789 2694857.613 2368396.893 1319176.222 0 0 1655448.968 1673515.393 1721992.149 1961825.454 0 2721646.207 995288.5656 0 0 0 2987984.008 0 0 4459338.799 0 0 0 1948647.564 0 0 7045745.406 0 1675684.715 2053648.093 2014095.27 0 0 0 0 0 0 0 0 0 2523894.252 5033804.234 1905856.953 1639565.424 0 0 0 1512889.103 1945862.709 0 0 1454039.974 0 0 0 0 1424427.181 1117118.083 6779018.794 0 0 1196929.377 2507768.686 0 1814681.615 525128.6987 0 8900584.052 0 1599697.308 3867790.351 0 0 0 0 1759755.065 1028353.651 0 0 0 0 0 0 1498819.147 0 3192340.164 1690105.281 0 0 1429682.889 4029235.212 0 2512973.02 1793147.416 1574525.688 0 0 0 1120184.776 - - - - - 446.9359 65 4 447.059_103.3 0 0 0 0 1144514.014 0 164482.1311 305062.4086 341137.3736 544745.0393 0 0 0 623846.7229 291698.8503 727582.8456 495154.6915 452229.8064 432709.7213 370348.0693 516282.1251 460979.2676 522108.5032 0 884204.9013 1046517.943 245872.8688 271764.4882 591575.2375 528982.6087 435827.908 431941.8044 0 228245.7288 0 0 712427.2499 0 374225.8411 526132.892 0 820617.892 760204.0364 0 0 1004774.442 0 0 0 0 0 0 765314.8787 0 0 0 0 499899.6204 405934.1684 0 0 443793.5862 741542.9457 833832.1513 0 0 0 0 0 0 0 0 273099.4059 0 0 0 0 0 0 0 0 0 0 203635.2096 0 0 0 0 0 227505.9798 0 227762.6376 0 0 0 0 0 0 0 0 0 377414.393 0 0 294905.5872 121160.5079 300203.113 615325.4404 430203.0738 0 180840.7724 145703.2653 937724.8842 684044.1347 314512.8028 756810.1665 305891.6057 517829.1681 365405.5206 351253.4251 687263.9508 763567.4027 545922.6294 308661.2815 0 477072.9084 510512.8041 518759.941 0 0 315404.63 346898.7484 0 480488.0569 508085.7903 419903.5871 590082.5654 792770.6665 859635.9665 805106.5019 799868.4514 950785.2914 877709.2032 556339.859 0 0 0 0 590564.7811 706648.925 475901.3928 397553.8321 546329.2165 628997.0735 499716.3768 0 1080312.796 441197.657 299844.0843 395144.6407 436149.5742 332747.1325 237108.8766 0 316493.2311 293320.2791 0 823839.1756 803747.4287 367960.722 231915.2365 521879.4543 720490.5724 248549.3923 946491.6139 736178.525 325532.7763 454746.5778 342122.9264 762525.3682 337766.8454 349116.9318 616076.8055 812065.3126 570891.1691 537468.4344 693158.356 0 0 0 499442.8322 C08108 Cefuroxime sodium M+H Unique NA 447.059 103.3 3 447.093_61 9263733.16 1111937.633 2670929.529 2443436.445 14006755.7 13379068.08 10113456.4 9453162.481 11445602.93 11962896.84 13183085.74 11658224 9356865.319 12266033.91 8006030.069 8880694.806 8378392.715 8868049.225 10567608.64 13973296.01 17436766.8 10759976.72 14605160.82 11520035.55 12721500.73 13841494.22 10270340.77 15667104.58 9618662.483 9215221.384 10646676.72 11977494.98 14052052.32 8858824.128 9825647.093 14164923.26 17272511.72 11390448.29 11761486.26 8946146.984 9565204.915 10461875.65 10505223.68 10283704.08 12481996.8 12451636.8 2366442.161 2502586.4 2202512.392 520380.4436 3312526.932 3255908.052 13365224.15 13021222.31 8332080.312 10019872.62 9202100.97 8781591.309 8864693.898 15482969.44 10154103.11 9612915.588 8659552.281 7565604.491 8452756.405 11870630.89 12487813.24 16400840.23 9748223.341 12993242.38 11092194.13 9071297.089 9842288.094 15402606.5 11257529.92 13464927.67 7838374.175 13897416.65 11735556.13 9170543.468 10031564.52 10581826.96 14518960.04 9956714.488 11305799.73 11694634.86 11346437.8 9466233.786 14426121.39 13806436.27 12772641.44 14089605.62 15696646.8 10148062.01 3812350.895 4406352.394 0 335074.7621 3583384.154 3790087.195 14608903.53 17373835.48 10152258.57 5895195.086 8310750.766 9378099.961 11765973.64 8227335.921 10078575.92 8097560.797 1655490.241 15763819.17 8996460.957 12732531.25 10642893.58 9752015.05 10075651.75 13090420.52 12591558.7 12317846.35 14344478.45 15739605.41 15378648.37 9195259.937 8358480.095 11282590.28 12074039.35 9162084.29 9182838.377 9833602.41 11345059.03 10955749.8 11757511.36 13396920.56 13247244 13647628.14 15065737.48 13830541.94 15050660.82 11456967.36 14176954.85 14061513.74 3458620.204 4038944.237 0 303617.8632 2038178.556 2136707.146 12501975.99 12128502.33 9889673.232 12197802.65 12091303.26 12680364.44 15283841.63 10319799.67 8885573.651 8693604.174 12051307.86 11422495.84 9712009.809 12253943.06 10360129.69 10062588.95 10210489.05 12449840.67 11908772.83 12834386.85 12620190.91 9802626.646 10968649.65 15712235.29 13465673.68 15722541.03 14226103.6 10319671.13 13703823.48 14043682.62 9225778.604 15683160.01 16264429.04 13497364.83 9953251.186 14726135.18 9471456.177 11785272.17 12972160.16 2296126.236 3041591.585 1650889.603 9636614.627 C09795;C10025 Paederoside;Baicalin;Baicalein 7-O-glucuronide M+H;M+H Multiple NA;InChIKey=IKIIZLYTISPENI-VAUQHIPYNA-N 447.093 61 3;3 447.1167_27 0 0 0 0 1760971.725 998739.1116 1825642.207 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1384490 1629403.078 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2828140.549 0 0 0 0 0 0 0 2602651.635 0 0 0 0 0 0 2150106.514 0 0 0 0 0 0 0 0 5815188.605 2197595.973 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1373362.292 5583900.43 0 0 2563582.405 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2571321.478 4814307.977 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2577855.05 0 0 0 0 0 0 0 1638315.183 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3317402.326 3640128.696 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2751970.193 0 C06566 Cephamycin C M+H Unique NA 447.1167 27 3 447.2927_89.7 0 1640047.257 0 0 362297.5925 476628.6604 520092.0963 524962.4273 1073237.666 690737.7863 836388.6605 461223.002 241307.3951 665649.1819 752702.4413 932203.0114 0 612105.2002 701565.9695 602497.6058 710533.877 800439.8085 393489.5418 867894.1739 549747.7549 351351.5723 1152638.197 765033.6481 896847.3527 0 698010.1495 721110.3538 580247.2445 802646.1136 604081.5923 323007.3519 649456.0727 500167.2132 795568.6758 890778.3436 851222.502 870897.1484 869680.9684 497332.1766 0 581044.849 143228.4886 468440.3211 1357404.661 934567.4681 0 0 586946.5989 394350.8706 1055831.088 492213.7931 377071.4792 1110489.93 953485.3028 757780.0727 757720.4685 1188820.602 523452.2188 887134.1786 803966.1557 602918.5073 1117732.513 498158.5276 667868.2606 804612.3907 725510.8978 1053433.924 211022.6987 636708.2615 400038.3659 626814.4128 887670.6164 844932.1657 828159.634 1234051.225 507479.6382 195871.5805 982668.504 957812.209 476777.6503 1051761.197 876594.543 822716.8297 841760.1468 594200.1609 445567.4582 391009.4503 380834.1622 185157.3898 685206.8081 307620.0404 0 501672.5206 363979.3109 278018.7175 348093.4006 310957.4058 1018433.348 1091495.358 920250.5397 457440.5562 1280165.1 721448.289 401611.0922 1298510.013 1203921.352 324486.3984 1088357.14 1392369.027 1155512.417 484600.2204 860335.2093 1134492.534 569260.9502 922037.242 504016.0167 423762.052 881994.043 725697.6551 577966.2941 440029.8684 950085.7834 1034119.561 897769.5301 801807.9998 431416.8491 649982.2314 462289.0146 694381.7627 1157294.849 332615.4261 615504.5307 449040.6558 1034861.004 858838.0887 535817.121 219748.1457 0 244932.1881 526045.5718 248659.1643 0 0 409370.6128 334908.2834 692363.9466 565005.7764 243184.0964 493744.2514 875162.0291 715012.5953 642864.0563 1621186.627 895920.4113 524532.8163 793807.6638 773537.9519 0 441834.5348 175648.4986 958400.8051 758668.2067 438932.0856 372296.9703 1031780.389 515406.7759 854261.0572 502503.716 1572374.066 821198.0824 336027.0424 1056442.57 902050.309 766982.6271 950315.0554 1302641.292 1113381.578 853368.0409 478659.8895 1092108.467 294465.4809 479278.8522 427972.7267 425928.3051 0 281020.7554 C07258;C08633;C11306;C17708 Neostigmine;Pristimerin;Acetylleucyl-leucyl-norleucinal;Fortimicin A;Astromicin 2M+H;M+H-H2O;M+ACN+Na;M+ACN+H Multiple InChIKey=ALWKGYPQUAPLQC-UHFFFAOYSA-N;NA;NA;NA 447.2927 89.7 4;4;4;4 447.3104_27.8 1273157.886 1744667.896 0 0 2191102.573 1653329.131 0 0 2832687.789 0 3756917.72 0 0 0 0 0 0 0 3708603.842 0 0 0 0 0 2253165.314 2112745.432 0 0 0 0 0 0 2996133.494 2081637.806 6824700.559 0 0 0 0 0 1434809.499 3604834.761 854205.6336 1224373.645 2035046.207 1467833.373 0 0 5129345.079 736608.4372 0 0 1076624.633 1652380.14 0 0 3762773.628 0 8099565.834 632376.5405 0 734381.3993 0 0 1310673.488 0 0 5769879.209 955910.0693 7768840.29 1276521.262 0 1457706.449 1424270.374 1554875.89 1573965.779 0 2308107.428 0 0 2068098.824 0 0 0 2449733.441 0 1204391.419 3007121.967 0 3403134.629 0 0 1713928.561 1488116.116 0 0 1833489.637 991880.4118 3912193.076 0 1184327.504 1042198.869 6441020.698 2009016.922 2339249.546 1246494.659 881798.9122 0 0 3338874.432 0 0 0 0 1798509.133 0 0 0 1432629.967 0 1134653.289 1079931.691 0 3516817.02 2241552.788 0 0 2412118.762 2956406.131 1029398.157 777520.5336 1792204.44 5757652.387 6272706.6 0 0 2511939.735 0 1940380.303 769696.1174 1361708.649 1242304.616 0 0 1693156.853 1265843.043 0 0 1378240.302 1410991.316 825651.4772 0 1938515.146 0 0 917367.8882 0 0 1681553.924 0 0 0 1104217.207 1121355.12 0 2074036.823 0 1303350.105 1365583.565 0 1170254.275 2340689.746 1859241.808 0 1924528.913 0 2124970.192 0 10404720.69 1797204.667 3762989.031 0 1311774.774 1185161.152 1109658.868 1513806.723 1400206.029 0 0 1967581.576 1960812.179 C16497 3-Dehydro-2-deoxyecdysone M+H Unique NA 447.3104 27.8 3 447.3332_25.5 0 0 0 0 0 0 1699791.085 2824913.859 2302532.014 1515059.534 906716.3651 769204.9581 4857140.065 1818989.014 0 2058884.275 0 2335267.053 2887993.19 1764296.275 1352841.671 2157317.085 0 3606834.107 0 0 1519448.015 3712592.132 1163195.069 0 2373710.824 1108450.556 0 2998637.143 1538809.927 0 3113879.321 895864.3043 512607.4076 1452239.664 1589596.041 0 2191254.412 400855.0098 0 0 0 0 0 0 0 0 0 0 2418724.617 1194089.477 0 1319028.243 1363397.476 1611571.339 2018945.025 1321098.514 1549865.874 1320458.581 1492829.86 1043154.676 1553622.062 1073303.37 1195042.472 2031094.73 2436617.091 1550173.864 0 0 983943.2862 887694.1335 1280667.783 878347.3396 741012.589 816047.0274 1620950.115 1207737.994 2294950.185 845587.3483 1294940.735 875612.9023 1458674.472 1186380.415 1280856.579 1656575.714 4621211.641 6094712.143 0 0 0 0 0 0 0 0 0 0 1266477.271 1827861.326 1729618.141 4579378.258 1867737.306 2794976.15 2759733.578 1538923.193 2304278.821 1325230.483 2291274.116 1255299.612 1175930.967 273468.4697 1061849.119 4717573.816 1176072.311 1897124.512 0 0 1475094.03 1656934.418 1532442.883 871308.3037 1215272.529 1005344.295 1435564.009 1843884.073 1266444.291 723692.4704 1691923.915 2530807.632 1898401.997 1631317.071 643740.2742 0 1194350.849 1377302.137 0 0 0 0 0 0 0 0 0 0 961942.795 1900791.058 749295.3886 1052017.075 1236108.332 846469.8897 2484253.528 0 1038216.599 1711677.34 1694055.19 1080925.372 0 2007188.704 1540560.649 1667570.307 973137.1408 0 0 1967354.969 975252.6844 1447082.963 1421887.715 6359503.328 1460947.492 1883326.533 1653201.908 3045676.503 1069933.371 1247408.352 1060863.867 2495268.258 2118901.331 1125441.226 637861.4093 0 0 0 0 0 0 C20526;C20527 1011-Epoxy-3-geranylgeranylindole;Emindole SB M+ACN+H;M+ACN+H Multiple NA;NA 447.3332 25.5 4;4 447.3465_107.5 613078.638 841498.414 441800.9773 415645.6815 521335.335 671868.6532 521001.162 555618.2488 429819.9174 1203426.938 554086.9414 780136.8859 1363088.627 443426.5009 948031.8913 1103517.742 449458.692 947889.0949 703030.067 600121.8519 296606.1836 841081.8018 516964.293 557867.6602 1047225.633 774037.8602 388808.2017 910615.1117 978213.4568 575696.8952 822053.9603 351020.4459 867427.2966 370776.6963 504467.3995 1759999.62 511365.4963 1192375.086 275524.7237 812425.0664 374127.2593 1182514.773 671972.291 533473.0293 616582.5968 873021.3824 676610.6715 522515.0983 1177453.892 646709.8326 515894.6774 510814.2088 544590.7131 935081.8191 953227.1116 966454.5211 511906.9976 1212847.757 785163.1821 565775.8243 895785.3984 392933.609 356483.1036 900931.1679 551702.1698 824697.8175 945350.3695 698161.1972 433698.2981 336965.1617 859622.4165 759279.412 982414.5691 785419.721 405707.5777 601901.4915 605016.273 883002.101 495194.991 527032.1282 608525.8576 827582.7134 645640.3655 602371.5907 741949.3799 3311321.201 217891.8228 759069.8497 849606.4069 481111.0083 872044.8937 604966.631 618234.0206 671544.7921 318692.9324 469681.3697 373072.8378 604841.2311 202260.9959 567149.3717 334935.0544 337924.4669 697892.3348 606688.3828 1728293.526 471086.6928 276994.7401 969902.5934 613600.0019 898899.633 822452.4976 696953.6569 1415422.341 613506.644 833240.8211 410925.207 578732.0214 455489.0671 725711.4053 471503.4689 573421.2149 620139.3663 1070941.285 506319.6711 767740.0899 619734.9464 790389.1752 1133783.671 1632753.141 887451.9207 1363528.32 906194.8822 450707.8115 577463.0607 498584.3064 565615.2433 455910.3543 915491.4413 826094.2384 623742.6656 632631.6666 566806.1443 382558.9339 935938.3797 1256410.777 613553.1948 719635.7328 612269.7358 698506.8646 772558.1631 1028781.969 833455.5133 747603.69 537893.0534 812055.4918 1028790.673 719232.3504 2054423.033 566761.842 732524.8881 547094.5236 914466.4133 1052040.562 1418863.618 874475.6525 788178.2673 268800.5122 694516.894 705732.9329 988183.2893 691812.3908 933302.5297 466937.924 848076.0327 1387689.859 202241.0792 991944.9556 835173.1524 918774.4033 975014.2771 339023.1929 526464.4436 446979.7016 301855.4393 789246.8122 455394.1578 259040.667 224339.7389 207951.0322 514080.7717 952670.5751 C14158;C14505;C14578;C15792 Stylisterol B;Di-n-decyl phthalate;Didecyl phthalate;Didecyl 12-Benzenedicarboxylate;Diisodecyl phthalate;3-Dehydroteasterone M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA 447.3465 107.5 3;3;3;3 447.3467_22.3 6241594.168 7517580.344 10076628.35 11312215.54 4027384.038 3744791.774 2678181.024 2049547.531 2066858.295 1840089.431 1910786.592 1387778.398 6974721.353 1560865.424 2459248.009 2091212.433 2718505.525 2076190.456 1597486.256 23351606.59 1513460.557 1691102.316 1914048.343 1748691.65 2729137.868 2975248.578 2125335.684 3243750.369 1971723.081 6094973.299 1611328.958 2982161.612 2832824.935 1950807.46 2089284.38 1149520.914 3601945.081 1647470.881 1744686.087 2144695.903 2156184.524 2812034.194 1174371.34 2192995.282 2774014.617 2793609.698 9580534.931 10167825.28 8104247.29 4957997.479 9682270.455 10266083.47 9520053.865 10480594.04 1169050.033 2249680.723 720146.8125 637021.6322 789903.8354 1107130.963 609394.9379 1309064.613 2197904.01 9116911.823 924351.4161 2632056.37 6092242.81 12219072.12 2078128.226 1003375.925 1025500.392 888275.8493 10021555.76 9423188.927 880082.7175 3634049.659 867096.4987 1218344.449 1491154.177 1353677.847 1356261.103 2910431.578 1004691.424 986117.8321 1674205.582 13147256.06 726552.7998 2165099.249 881143.692 1501595.152 572827.6554 2805524.338 10047761.43 8879785.079 8850500.175 9637671.513 5485514.99 10772784.71 15130368.59 11958089.71 2126854.006 2094055.704 2981877.528 3124086.906 1525366.63 2318129.205 2447241.014 3392514.015 1870943.316 1793592.554 1634709.088 1713023.764 1383667.45 2676124.752 1652809.677 4794151.799 2431121.467 1485406.419 1687764.067 1856324.956 2570505.385 1918416.927 1919458.795 1786532.872 1429763.573 1304470.08 2284397.328 3354141.812 2253955.832 1830444.433 1174222.579 2063573.597 2196591.477 1602128.307 1721312.496 6900257.581 4422208.665 9352864.753 2814394.916 2969598.703 2123278.42 2041235.051 14612090.62 14187446.33 11567356.08 8910124.967 13538888.16 14749753.57 2921919.6 2845597.895 1500723.796 2336881.499 2975907.188 2490634.63 2460415.212 1229523.948 1035730.077 594432.6756 3025061.706 1720002.312 3304245.153 1624136.259 1039984.836 4313038.693 1953746.609 2324154.146 1014160.389 2839957.982 2532923.252 2315874.156 1031628.004 1947352.246 1220246.008 2018259.574 2233021.369 1138664.11 1877896.934 4020665.843 3368937.998 2414671.687 1575538.348 2477120.892 2248781.491 2944910.867 5248235.431 2426248.404 2732073.12 13280894.68 13219171.99 8933331.292 13116318.29 C15794;C17733;C17735 Castasterone;7-Oxateasterone;(22R23R24S)-3beta2223-Trihydroxy-7-oxa-5alpha-ergostane-6-one;7-Oxatyphasterol;(22R23R24S)-3alpha2223-Trihydroxy-7-oxa-5alpha-ergostane-6-one M+H-H2O;M+H-H2O;M+H-H2O Multiple NA;NA;NA 447.3467 22.3 4;4;4 447.8215_26.7 0 0 0 0 0 0 4815133.166 8189334.126 9537968.691 7692867.328 8089853.07 11106212.23 14628510.15 10138658.99 8570657.452 7160950.503 7245057.216 7786121.473 11697520.73 8699159.077 8466754.84 8217521.966 0 13170963.34 0 0 8481143.298 16739896.46 5135734.837 4232084.505 15569320.89 7297754.234 0 8947732.265 8283659.35 0 8378979.739 6606002.663 5722421.221 9494913.373 9294427.354 7606847.855 6326954.281 6720404.899 0 0 0 0 0 0 0 0 0 0 14581504.56 7291982.26 0 8453439.143 10691820.72 7835837.73 10099171.84 7834427.817 9597545.34 4742889.715 7675790.948 12499730.5 8480455.657 6683796.394 10231006.6 5629481.197 18299987.04 11471852.83 0 0 7317666.865 10883671.04 10330735.4 6200832.05 7642774.797 5638961.4 9330937.105 6614348.183 11529031.47 8212314.872 11025550.39 8286114.625 8274938.355 6789596.16 8832370.701 5569379.705 6488163.082 9494947.077 0 0 0 0 0 0 0 0 0 0 8564748.109 10038632.04 6356340.673 6023952.156 12494666.46 16168832.81 16783027.63 9774919.858 6929196.447 4835119.992 5801918.157 11130482.45 11792917.12 8446756.116 4388415.65 9010151.804 9073486.923 9321904.582 0 0 7965758.447 9380307.409 10490100.06 7593392.468 4914781.884 7462818.393 11046160.78 6444756.278 7451008.047 9699850.177 12544877.32 14231043.71 6428852.319 6515499.625 7249256.759 8087770.48 10136031.24 8390708.601 0 0 0 0 0 0 0 0 0 0 8613286.547 7552500.268 6094767.574 5870865.369 9540229.525 5534401.296 0 3214587.323 7981557.727 6985878.105 9227509.181 7630970.132 0 5920553.601 11113652.33 11005516.85 12333408.41 0 0 8914802.151 6501508.447 13246237.03 8126144.254 9279260.323 9070714.713 12367859.56 7714900.065 18706327.43 10152190.3 10405414.78 8569030.872 12780806.92 8481591.654 6226021.661 4343495.19 0 0 0 0 0 0 - - - - - 447.8215 26.7 4 447.8367_71.6 1382024.558 2255217.866 1199662.876 1457907.236 407791.4341 352779.3298 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 485974.4243 0 392523.1229 397090.6887 0 0 0 0 0 0 105955.1183 0 0 0 0 0 0 0 0 0 0 0 333865.8967 360383.3869 1505889.621 1572451.396 1840011.231 1502569.145 759604.6734 959751.2913 1286895.216 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1352488.28 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 911874.4188 902306.2724 1813060.094 1236462.92 1408018.491 1330730.657 0 548829.0457 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137553.6043 176604.7817 1112910.823 1232250.026 1253126.753 1069097.662 1225225.548 1287948.777 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 931824.049 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160184.9724 59737.031 1229745.443 1218591.726 1274550.745 1935907.146 - - - - - 447.8367 71.6 4 447.9031_14.2 341474.6495 0 0 0 370899.2351 345087.3028 445735.4635 447596.3409 435655.4717 3172139.877 442341.4233 5830695.068 463572.119 453837.2734 435812.7665 408611.4311 3472611.899 444500.8942 495502.5521 425616.4954 471955.9111 433909.0278 482912.8162 544513.5183 515350.4072 539533.6102 7552775.705 492125.7385 2605958.187 500510.1457 527972.9555 3264891.306 559277.2857 563917.7897 526580.066 647575.6517 603997.8159 535406.2112 376272.2776 5118247.266 428567.9774 426654.6001 400957.5115 424828.5859 439515.0389 452996.8639 428276.7667 0 0 33291.79893 86291.68722 97978.0022 136664.401 143658.2189 161338.581 2133369.225 160569.044 2707666.243 3203904.849 166998.6365 4272881.563 2802061.422 155527.6359 0 3470067.327 78722.79347 120885.0784 89220.97998 3112543.059 128957.1635 0 0 202724.8864 243186.6964 193452.8051 3158123.926 3396666.486 106197.2471 2628585.511 1694927.44 112192.82 4934592.998 3756031.607 155034.2777 156199.3489 2015037.529 2896820.771 193425.0007 2424280.31 4349032.494 192981.8261 167164.4455 176044.892 179989.0445 98174.32822 118381.6673 80211.17529 172484.5261 112280.6724 165536.1471 243772.0782 267326.0463 231590.6545 3002368.354 227949.0342 3726538.248 266181.1965 0 14799412.2 203273.2242 2057864.491 1680363.989 2510919.26 162517.9571 6474328.029 5116423.891 2192924.613 1797114.553 236492.4412 2863097.236 278099.8314 306709.9884 248199.0156 270519.706 201629.1312 143046.6399 949563.6681 2362951.996 117941.1647 1172522.752 128774.8257 181947.971 205022.6545 165827.4878 180874.0853 3889315.239 232081.5816 248448.4986 202029.4128 1532169.419 282174.9978 231343.9435 186728.0655 187252.257 88490.66572 222721.6556 281247.8651 330822.4859 410177.8168 418343.3152 2394190.184 2321400.259 436015.8642 429617.9346 3993395.891 374908.4319 345010.1398 0 9713261.455 379517.8581 359447.612 395198.4901 299041.4852 345591.7698 2732397.713 362815.6228 399672.5399 463538.0915 481485.929 2177530.756 2124907.027 169254.2661 224318.434 217494.8364 233734.245 7273060.695 241962.198 239077.774 3445280.656 236568.4262 3180596.806 221125.4006 4214926.077 235913.8745 234845.1687 281146.3328 244859.5317 196668.6807 234793.5302 0 191429.4753 - - - - - 447.9031 14.2 4 447.9894_68.9 3744021.612 2163984.827 3070297.842 811256.3653 4331250.149 5083174.465 1701339.175 3300553.432 3574908.789 4033032.343 4589826.033 4825044.815 5661319.292 5585321.004 3312481.283 5858451.707 4387752.594 2447729.415 3788272.694 3505222.355 5764559.714 4463133.735 3464420.352 4137653.394 4133000.703 5955067.687 3226887.835 5554709.141 4054216.744 5904902.797 3185475.433 3315919.439 5598294.245 4466662.488 3938740.379 7151974.617 9953235.047 4575478.429 3796046.294 5366439.729 2737134.014 5603253.581 7104685.994 4710187.845 5671992.611 4122397.097 1081442.05 3802993.284 2752394.005 3114753.85 4726851.95 4133962.933 6469885.027 2920290.473 3605705.703 4745102.831 4447796.162 2757573.868 2365300.829 6647143.079 6908313.036 4138956.218 6045582.398 3138055.054 2833193.26 3457316.649 2876726.973 4857200.217 3682167.37 3996355.033 3636643.631 4574509.147 2981951.799 2956276.031 3606162.649 5645373.656 3981298.968 3050880.522 3972042.497 4794413.322 3874905.16 7985138.749 7170298.966 5384767.117 5229615.462 2913801.658 3750761.781 3852786.722 1960689.314 4220371.718 5855534.628 3863289.494 4502916.388 5309125.227 2000010.7 4678146.389 3294749.613 4992116.532 2234528.876 4011015.804 2814826.064 2582487.294 6510826.608 5621380.161 4826248.429 3163313.971 5868034.444 3323798.947 3971898.381 8898668.268 4802569.867 2470004.982 5447240.323 5320906.706 4506144.334 2003994.656 3235952.023 2824193.647 4090758.12 5518039.069 2676817.725 2686792.465 3954529.246 3875827.471 1056405.792 5227866.751 4372430.527 4884572.479 7016089.45 4752543.544 4083431.121 4233878.193 5206911.485 3413957.546 5337712.806 3472156.779 3510268.115 4946584.206 4120430.895 3970395.143 4067766.199 3968330.684 3393945.203 3523901.218 8363787.353 2407642.747 1699909.688 1113950.329 2509677.968 2538448.063 7942679.302 1794770.128 2560776.954 1689687.35 4284358.9 4741486.748 7698018.722 6194891.697 4040770.758 5054280.038 3106328.42 4944527.684 4725439.158 4479222.491 2840119.183 5251550.921 4782790.969 2435408.964 2400824.57 5304287.04 4677935.12 2990883.992 3006570.597 4591953.403 6525026.25 6763256.579 5803610.18 6095665.714 4711909.258 5409582.729 5513826.131 4874662.775 4704608.089 8070206.626 5001763.839 5248695.028 4851521.231 1913900.626 2484464.27 2296846.649 2286672.063 C00112;C10908 CDP;Cytidine 5-diphosphate;Cytidine diphosphate;Fluthiacet-methyl M+2Na-H;M+2Na-H Multiple InChIKey=ZWIADYZPOWUWEW-XVFCMESISA-N;NA 447.9894 68.9 4;4 448.0955_69 595727.731 0 0 0 1682328.136 2506595.173 553774.2411 846706.5702 1047051.236 1352465.318 3040458.518 2077306.344 1391226.718 1501570.474 637452.0673 1885893.867 1164653.235 411295.6641 1001668.224 896033.0445 1582745.492 1353266.362 1724166.055 1338154.476 3464178.451 594730.8134 1200762.811 0 2008191.362 1199744.038 1203873.439 987288.1726 799193.456 2658952.688 863990.9451 0 5413520.022 2327154.648 1048871.716 1221266.595 2192223.569 1694762.203 1299471.227 1175541.84 924630.5544 852782.2869 0 0 0 0 0 0 3847192.674 5055037.434 0 0 2349414.193 187306.0397 0 0 620856.6626 772163.0308 1567779.066 670844.8797 785073.7925 1714148.068 1756474.286 2101034.209 1413882.992 1540542.697 0 2387071.182 1860968.199 2556053.329 774638.4089 1124541.166 0 1878388.887 514871.6857 0 0 1468849.432 1157161.739 713333.491 1938565.637 1032577.266 343203.8738 4683276.162 887027.4394 3206553.845 0 1390425.953 933612.6125 738866.9642 0 0 0 0 0 0 3423850.771 2029320.982 907013.7805 1969182.131 983405.1488 639654.4699 589674.0426 1212172.862 556187.8864 0 0 1870450.999 0 751100.7184 895776.9882 0 499692.5905 984730.3391 1150553.36 4332302.93 2509777.886 5190826.575 1697239.648 0 1395335.947 974962.9671 764632.4528 916339.8333 2159905.17 0 2415798.674 2354532.966 620999.0771 1626031.657 560095.3831 985559.422 924331.6557 2467282.49 988505.1113 647811.3418 873389.284 920775.6255 0 0 0 0 0 0 3950119.815 4787080.375 1073843.182 2432304.341 871929.4135 857263.882 2395604.353 276428.8889 0 1157883.463 886354.1721 3397299.131 1098215.693 3841139.928 0 0 0 1329109.286 325842.2091 4620720.94 2466913.223 700473.1806 442118.2611 1064227.484 1383472.339 1164473.185 877985.7748 1546185.786 459684.0902 2510460.904 1800961.085 1276159.561 1723922.396 1190035.228 665147.2725 0 1229314.263 771115.2952 1043968.616 0 0 0 0 C05691 Se-Adenosylselenomethionine M+H Unique InChIKey=GGJFWMOVUFBSIN-YDBXVIPQSA-O 448.0955 69 3 448.2908_10.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128302.2019 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127905.5277 0 0 0 0 121531.417 0 0 0 109607.099 112194.5973 367175.7267 0 222373.8653 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 646896.9159 0 112205.5779 0 0 0 0 0 0 0 0 0 371473.0601 0 0 0 450625.8788 0 99923.00054 0 0 0 0 0 0 0 0 0 580080.6099 134017.7606 145986.2172 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C02592 Taurolithocholate;Taurolithocholic acid M+H-2H2O Unique InChIKey=QBYUNVOYXHFVKC-LVMSMGIASA-N 448.2908 10.4 4 448.3059_28.8 4509541.162 9275252.34 2660638.038 3362624.211 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2714449.958 3233701.146 8418763.161 8651851.719 3350305.134 2614536.404 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2857069.623 2998091.774 8402785.295 7131945.569 4948909.059 3794401.879 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2972610.223 2846506.633 8099860.09 6793945.048 3499192.07 3005670.808 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3390647.166 3673518.784 7161330.324 5151776.516 - - - - - 448.3059 28.8 4 448.3232_26.5 0 0 0 0 0 0 1659739.534 2664119.322 3534713.967 2175651.82 3380634.583 3466377.35 4293700.585 2676329.677 2787220.996 2609607.677 2638350.568 2503231.888 4668861.083 2765076.273 2631917.405 2686036.953 0 5492537.341 0 0 2117382.52 5291082.01 734833.6794 0 4671062.16 3063152.539 0 4354600.85 2600052.247 0 2819300.425 2731841.811 2433239.824 3585230.066 3483368.12 3621048.591 2805404.929 2874689.059 0 0 0 0 0 0 0 0 0 271843.1102 5422245.397 2457899.296 0 4583437.514 0 3579159.425 0 3066347.886 3413792.273 1546744.239 2212292.613 2945561.315 3321642.11 1671381.568 4267015.053 2258637.417 8145774.513 4496693.679 0 0 2816102.905 4237127.15 3949162.129 3884521.983 3005568.252 1074098.056 4482319.495 2492274.52 3431584.641 2018677.947 3590980.573 2519998.705 2479769.735 2310134.095 3170371.361 2504961.665 3197749.911 2794099.725 0 0 0 0 0 0 0 0 0 0 3842386.182 4550106.357 914654.9279 2144531.036 4527284.612 6066375.391 7073510.812 2380736.675 3505185.782 1961754.767 1954976.109 4141052.109 4709333.084 3292944.338 1863184.082 3683323.38 2852860.279 2986020.486 0 0 2833562.374 3394122.035 3995776.189 3319082.239 2492015.282 3089174.245 4551874.016 2831268.506 1618466.022 3661121.822 3098087.868 6443851.38 2266300.099 2616987.511 2910549.895 2095551.303 3765637.553 4286078.017 0 0 0 0 0 0 0 0 714969.9309 0 3396884.956 1721057.175 2191683.102 2410171.596 2364388.052 1294443.852 8758992.318 7627638.959 4208785.964 2014076.265 3348136.73 1636107.056 0 1765246.007 4249813.168 2565472.385 4051515.452 0 0 3255780.546 2105256.018 3510166.992 2364121.086 2297746.315 3730944.1 4611479.907 2936148.294 6427484.537 2476283.729 3472512.26 2493212.309 4124606.321 2292873.801 2189505.287 1368111.398 0 0 0 0 0 0 - - - - - 448.3232 26.5 4 448.3375_25.9 0 0 0 0 0 0 7173717.821 13292399.04 10170919.61 12082090.92 13219642.85 15047637.87 20531568.05 16686467.79 14553867.37 13650937.01 12579944.54 13756060.26 20091503.81 13726871.79 12685586.27 13265880.59 1037512.044 16374256.45 0 787423.2377 11422613.83 22302633.23 8775342.499 0 16835203.03 11035047.11 0 10257697.36 11970968.56 0 13860137.32 9785100.324 9968891.403 14978949.92 14006178.11 12426582.19 11774030.34 12502119.25 0 0 0 0 0 0 0 0 0 0 18256386.03 8678514.812 0 10460107.76 14100050.64 11686881.53 13276887.9 11861111.61 15820644.67 5329308.011 12188948.76 21098766.02 14107446.6 11980388.61 17190270.63 8901334.202 26097299.19 14999196.94 0 0 11890689.33 14889725.29 16549369.84 10466301.56 12026097.19 8838841.511 13877844.42 11572177.52 17963790.58 12748661.77 17729886.82 10445124.56 13581563.81 9654483.774 12505789.95 9921076.594 10055315.5 13109948.03 0 0 0 0 0 0 0 0 0 133947.8971 11390229.95 18047337.61 10103895.71 8601446.208 16199334.05 22862730.16 28360408.98 14205905.03 10662071.88 8788849.202 13148233.17 14118284.62 15676224.56 10668085.75 10845570.79 17283868.08 13691439.51 14794542.75 0 0 11865422.54 12645426.63 12504198.87 12388240.32 10945505.57 12401032.83 11657592.94 10628258.58 12196179.57 13243300.29 16864813.38 19454734.26 10585234.39 6963777.733 13451887.37 7729456.283 10722894.48 15566778 0 0 0 0 0 0 0 0 0 0 13906106.05 9718030.161 9191241.434 9983355.188 15359672.36 8348101.569 0 0 15391392.45 10341417.82 12374485.25 12199523.7 0 8463756.761 17704818.56 16207532.52 17943704.44 0 0 13542051.28 11288496.79 19869665.43 11701950.99 13707018.04 12330750.16 15412911.62 12750303.72 26334595.87 6409894.257 17556890.91 15299931.92 18524501.99 11108329.57 10386172.23 6773346.894 0 0 0 0 0 0 - - - - - 448.3375 25.9 4 448.3496_22.9 0 10933995.56 0 0 0 291831.3715 5978927.406 11528522.8 6687047.265 0 0 0 0 0 0 12257823.36 0 10917858.54 0 9979572.317 11109129.74 12148331.07 443073.2809 14933264.35 147834.9724 491648.0924 0 0 7698173.635 0 0 6701670.353 0 8204600.1 10876608.64 0 12377975.23 8197417.752 0 0 0 2888482.107 0 10671387.32 370818.985 586530.0892 3139669.865 3537222.872 11790487.94 7719288.106 0 4024116.724 2704631.087 3247422.079 0 5680317.305 0 11059003.83 12366495.2 13198101.94 0 0 0 2315344.694 0 0 0 3187232.075 0 0 0 0 2641862.89 2714732.661 9820315.255 0 0 0 13483410.55 10527464.39 0 11877370.57 0 0 0 8858272.947 0 11259451.55 13532646.14 7814535.509 0 13456064.33 2916094.771 3040290.844 2987918.399 5959431.647 8622025.108 5694204.421 1018572.854 1040072.845 825636.7005 916191.5663 12027560.55 9396253.028 10386219.77 5254431.3 0 869369.5418 0 0 10990503.71 0 0 0 0 0 0 0 11707222.44 0 844631.8319 742999.0557 10665313.01 7195245.001 4749367.037 9933896.112 0 4874040.713 11874535.35 8343615.702 0 13488291.83 16782799.35 0 5609774.983 2962191.096 0 10133306.78 0 0 789098.9614 814999.4883 2280239.025 2504736.958 5539701.684 8527363.654 3730128.386 4175564.927 1245356.563 1074758.927 5924907.085 11205451.21 4485677.908 4869299.506 16870123.79 9397531.244 0 3708126.197 5761900.763 0 5702772.19 13720362.94 1055947.227 9406013.281 13024857.9 0 0 1004295.037 1033175.22 0 0 0 0 8117480.932 0 0 0 0 4770389.332 0 0 0 0 8773958.698 7811985.242 878394.2757 1023467.674 3669602.229 4095709.231 7554015.978 6608865.675 - - - - - 448.3496 22.9 4 448.363_25.9 0 0 0 0 1377261.006 1744685.951 0 0 0 0 0 0 0 0 4106003.931 0 0 0 0 0 0 0 2004070.859 0 1146746.231 1569554.187 0 0 0 0 0 0 842812.0186 0 0 0 0 0 2388478.709 0 2522651.919 0 2549618.763 0 1595486.167 1418484.403 0 0 0 0 0 0 822001.6134 1081707.544 0 1673218.354 1041317.471 0 0 0 0 6879196.136 0 1562252.775 0 0 0 0 0 0 0 0 1131275.718 946940.7723 0 0 0 3664040.99 0 0 0 0 0 0 0 0 0 0 0 3266853.164 1460791.159 0 929018.5123 0 0 0 0 0 0 0 1300288.393 1204788.299 0 0 0 0 0 0 0 0 0 0 0 1586593.35 0 0 0 0 0 0 1229827.176 1238215.562 0 0 0 0 0 0 0 1624928.474 0 0 0 0 0 0 0 0 0 0 990721.3481 1935033.217 0 0 0 0 0 0 653374.457 954099.0139 6773915.247 0 3801678.81 6684817.628 0 0 0 0 0 0 0 0 2722660.644 0 0 0 0 1118811.088 589031.2766 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1026241.077 784083.8016 650225.0701 0 0 0 0 C10795 Buxamine E M+ACN+Na Unique NA 448.363 25.9 4 448.6658_56.7 12194716.76 46258334.98 36006612.82 37399374.05 22566011.69 24654422.88 17441162.89 22066288.58 19396283.79 22036956.8 23162068.68 21850947.24 19699909.62 18284826.04 21852230.09 24223264.52 22772547.39 19107869.8 22741881.84 17316306.73 20212194.18 26174591.94 16699754 21236903.32 25234700.9 23977932.82 17498451.11 19134840.59 23884945.32 21934140.6 19659201.3 20097043.84 18261761.74 20442949.74 22974158.48 16850123.52 14634046.53 21707194.88 20538215.88 21270136.65 22815270.66 25252784.22 27084826.2 20966656.3 23020938.13 26294741.19 40564692.51 33131525.34 54112905.86 49255524.94 37122497.26 36356750.32 15810662.87 16117210.82 22793718.29 22019642.33 22002785.63 22179888.42 23035056.48 15491566.49 23081945.75 25364389.59 28820642.43 23295196.82 17956277.81 19703077.98 18456206.12 22123340.25 21066844.13 21568583.56 21883830.8 24423371.88 15204285.55 16250560.43 18888541.37 24260249.36 26659385.58 17399446.23 19609417.81 22326429.47 19956787.66 21416790.18 14782785.89 23971663.53 21883743.56 22565959.41 22967868.48 22174488.65 20704997.19 19720621.52 21532600.74 20361789.81 20400077.69 20661998.84 36700236.21 37846068.67 50975700.16 45207324.89 38898029.83 31838437.13 14326441.29 13447904.11 21612073.05 21088662.6 19818865.95 21935000.54 18226696.49 29493617.55 19536480.29 13897495.6 27510988.39 18052347.11 25545854.79 20080185.26 21396646.44 25008390.53 21087580.39 21102205.39 23489407.07 21635122.86 15249832.23 15070537.96 17952997.24 20569696.65 25795990.46 20917419.41 21704225.48 23934921.88 33679835.89 24993564.11 24406052.97 21221126.33 25602991.71 16203226.13 22058693.29 20611651.13 20700876.36 18487073.64 25473482.32 21698417.5 17034569.29 17949186.49 35971426.86 39141850.83 48767969.39 42833242.43 32576435.55 36572510.8 16320233.28 17324972.12 21261664.6 17854143.99 22828813.26 21459026.21 21140438.68 20697145.47 20870198.23 21646407.99 20440119.9 20716201.29 20655189.4 26247190.29 20786774.83 20188336.11 22199698.19 20190853.74 22954949.35 15671218.18 16018015.57 23275068.52 25660531.27 18945574.69 17388125.03 18947449.87 22731677.04 29811691.36 20762519.49 19461684.37 29801048.97 19774934.69 19211541.28 19961540.09 21521014.89 22248892.9 24106909 18986443.89 18891112.3 39798604.4 42442101.88 44963512.19 19539949.15 - - - - - 448.6658 56.7 4 448.7362_69.5 0 18312980.98 7848080.113 8404285.562 0 973251.1074 0 0 0 0 0 0 0 0 0 0 0 0 655314.8001 860656.9112 0 858197.0798 772665.0152 0 0 0 1727406.029 0 773782.2977 2212321.183 0 0 0 0 0 0 0 0 0 0 573726.0285 0 0 0 0 0 6283551.923 11353406.56 6077585.401 8407438.206 9886569.03 8702236.941 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5179778.075 6900807.784 8079431.739 7019677.346 8411310.085 15991744.65 0 0 0 0 0 0 0 0 0 0 55675.62329 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1340878.617 0 0 0 0 0 985402.3753 7636873.466 6644527.909 7733405.888 6138500.611 12060741.15 10096823.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 804145.1423 3156535.977 7764400.866 0 0 0 0 414048.5308 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9945826.202 10992725.94 7000382.402 0 - - - - - 448.7362 69.5 4 448.7551_55.5 9385164.287 3487692.501 9443186.205 11507155.48 17209106.21 17712504.94 24010146.91 22734884.76 21625027.31 23716985.68 21086387.02 22837023.16 20986830.87 21300918.97 21380372.78 23784597.97 24691638.73 23577590.76 26492251.99 24200174.29 21363160.19 26121432.89 17924453.78 24427276.96 19033190.37 19456087.87 24537871.99 22447068.83 23721627.12 19037903.54 23351006.42 28493627.48 20953644.2 25777273.75 26031222.33 21832089.49 21347339.42 22112494.48 24838182.63 21146441.5 25042926.66 22972767.37 24734459.15 25043782.98 18260565.55 19997334.47 11140335.8 11706943.29 15541288.59 13928774.26 13204068.65 13170448.1 20410077.29 20012725.92 24005944.96 22421591.69 20140786.93 24307247.78 22589879.92 21337457.45 23826135.18 25385820.07 18300249.13 29542515.98 20524032.73 21543472.9 22188394.07 20684935.33 21508309.34 21908887.5 21647077.68 22163293.63 17579352.59 18594608.4 20247481.74 22907381.77 23674247.53 20104475.14 24327942.25 33155157.23 20786010.85 24142105.78 20306453.3 31054169.71 26434675.49 20130463.78 20858538.38 22889472.87 28633456.42 20455937.85 21655374.44 20683882.57 18156669.71 18639716.38 12638531.4 12702055.45 13484299.42 10267564.49 11420968.03 11663145.21 17898838.26 16954430.67 24083851.94 26586366.97 28177079.63 23197787.89 23018189.51 28424450.88 26667441.42 16558467.17 29164414.63 21619669.77 23982869.42 20711386.15 23105624.06 24738223.75 24741500.63 23966496.14 23302911.33 22119596.43 17582537.17 18236279.81 24659142.3 23270743.69 20106284.14 20732525.79 24683131.14 23050846.23 21673742.2 20092191.04 25943170.67 21636104.85 23447429.84 21800644.34 22878687.06 23191473.94 20971060.63 21234181.33 21350252.83 21673457.08 18703187.98 18424884.77 10701891.75 8701841.076 8359686.305 13906992.57 10893610.21 12599246.7 17591953.93 18456051.7 24079067.51 20598124.65 22760479.17 26457911.06 18266258.92 24803491.57 17888968.17 11492671.5 22995457.96 21368667.23 24466828.8 22942493.31 10737771.7 19855822.8 17380269.41 28403224.93 23046831.18 20464236.01 20024033.47 21875865.92 21646880.11 28187383.11 21895351.64 21405391.08 23557939.03 23965514.94 24975207.04 22362692.23 28822540.2 22993659.73 22377159.38 23150972.59 23027190.93 25347354.04 20684185.12 20444803.66 21041545.28 15502332.02 15773639.53 16318254.55 19550800.5 - - - - - 448.7551 55.5 4 448.8107_28.2 0 0 796475.0957 0 0 0 1921935.494 1986771.813 2121022.08 0 2324608.067 2238659.144 2077982.806 0 1525394.764 0 1172761.574 0 1725230.334 2127125.154 2544839.799 1845754.397 0 3712888.422 0 0 2853108.257 4014545.54 1799091.531 23386498.35 2589143.651 3071936.518 2169731.912 2834093.8 0 20662804.23 0 2000955.102 1886430.347 2272627.531 2189163.8 1124848.676 947268.2044 2434523.837 0 0 0 0 0 0 0 0 0 0 5872378.954 0 0 3225618.43 0 2972063.554 0 0 6770510.472 1552915.717 3623305.495 6235592.115 2389763.19 0 0 3941587.784 9793798.329 5888375.896 0 0 4079920.048 5518936.353 0 0 3133562.671 0 2289963.815 0 6089312.351 0 5703406.933 0 0 3590757.16 0 3410296.292 632846.312 7030305.888 0 0 0 0 0 0 0 0 0 0 2604869.053 0 1705183.476 2237519.766 0 10535650.72 0 0 0 3473344.307 4544058.68 7005405.9 11278347.08 4538686.251 8029715.168 9087997.889 0 3418799.749 0 0 0 0 4471114.674 0 4977576.559 0 7006739.271 3550321.041 2334536.01 0 5130538.885 10653434.25 3024050.882 2267437.124 1958138.397 7315965.95 4045960.667 0 0 0 0 0 0 0 0 0 0 0 2281417.247 1578240.383 1170885.678 1462513.221 2879365.071 1386782.129 17985257.86 25268680.45 2662815.399 1536831.777 3510866.217 2270752.424 0 0 0 2756353.326 3132857.32 0 0 2840941.999 1885505.405 2781399.532 2389236.84 2208436.892 3565471.533 3053662.082 2044494.737 4393559.334 3144713.473 1896984.465 0 3378684.843 2311139.455 891138.696 1127715.458 0 0 0 0 0 0 - - - - - 448.8107 28.2 4 448.8229_30.4 0 0 40790.21392 0 0 660916.4698 0 0 0 0 0 0 0 1992078.735 1757704.643 0 0 0 0 0 0 1973333.316 0 0 0 493223.5835 2788820.809 0 0 5409310.268 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254796.4376 567207.4393 85029.87908 191212.5537 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267982.7899 0 0 0 0 0 0 0 0 0 0 0 1125822.413 0 1857073.841 0 0 1200573.392 0 0 0 0 0 0 0 0 0 0 0 0 1892723.348 1426772.284 0 0 0 4209629.941 0 0 0 1510306.499 1524519.544 0 0 0 0 0 0 0 0 0 1336957.949 1064715.828 0 886119.8213 0 0 3410998.487 0 0 0 2725991.984 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1539446.265 1229510.294 0 0 0 0 0 0 2155107.995 0 0 0 0 0 0 0 2053333.117 0 0 0 952751.6959 0 0 0 0 0 993116.7867 0 0 1352176.842 0 0 0 0 870692.9164 0 619559.7216 0 0 0 0 C08039 Hexachlorophene M+2Na-H Unique InChIKey=ACGUYXCXAPNIKK-UHFFFAOYSA-N 448.8229 30.4 4 448.8386_30.5 0 0 0 3106035.613 5423267.921 4432330.785 4825256.835 6004427.091 7786445.116 5039967.73 6180438.735 6599705.976 7865321.507 6883048.19 6192900.961 7487828.707 8100167.517 7045500.106 7711507.089 7148201.839 6348356.016 6505130.706 0 7395568.176 0 1353267.529 4848935.482 8504746.068 5033196.533 0 8333153.967 4870369.688 0 6352627.738 5775706.745 0 7867100.174 4923139.059 4887624.781 7766362.967 6147880.557 5496378.65 8803564.387 5533669.027 1264047.039 686724.1531 3578020.223 1977926.04 4182557.1 1953439.83 1958651.19 1510197.256 0 0 8056884.816 5809661.402 0 5176261.081 8121848.122 5848313.629 6083322.041 5233639.433 7779992.313 4464127.912 6341669.284 9430010.283 6379278.706 5773751.837 8687281.188 3993823.941 10720037.97 8618743.978 651346.9662 419392.5571 6295399.401 8020498.731 7767117.247 5966777.717 6635467.257 6238521.596 6249829.95 8875413.722 8591267.294 5508110.625 6937402.12 7571323.676 6396490.843 4877346.185 5424444.888 6209733.145 4775240.301 6565282.581 444481.4666 0 0 1963999.366 3621165.146 3032861.65 1476830.533 1249708.566 0 1673040.031 4862027.565 6838804.888 4056907.81 4004831.895 7265666.49 9312572.188 12406200.5 8027965.144 6187840.188 3795413.744 6956976.544 7193776.052 7364627.008 7181587.173 4478298.666 8286132.961 10872841.29 6031501.968 0 0 6225979.782 6143839.612 6419566.005 6778311.488 5016133.231 5462588.734 7941082.706 6439527.719 4180792.283 6929668.296 7757162.326 7166552.608 4167416.782 5189964.717 5948179.399 5288502.508 8242854.367 6497860.048 0 0 0 0 2518177.929 2824988.941 0 0 0 0 6938562.646 5463922.158 4331185.66 4411542.207 5554756.827 4005047.165 0 0 6284585.332 5941417.275 6709733.826 6351689.553 0 3473336.725 7633104.736 8214212.914 9105749.614 0 0 6981751.099 5243824.625 9203874.117 5006251.177 6952462.689 6338733.594 6723034.645 7220572.389 12391915.09 6130739.335 8199906.178 7735946.954 8303628.483 6020809.368 4536454.749 3927185.581 0 1107582.093 0 0 2738007.763 0 - - - - - 448.8386 30.5 4 448.9091_69.6 0 0 0 0 636734.1199 1046065.796 0 624786.4484 0 804537.5583 0 152519.5632 0 0 2330522.469 0 0 0 350048.129 2059716.773 172467.1607 1471905.009 0 0 1876079.508 1057266.669 0 260581.0213 97943.42398 0 0 0 0 617061.5508 1554563.666 0 1006793.905 2626498.783 1218599.85 0 0 0 302007.9327 0 2679400.336 1992382.684 0 0 0 0 0 0 1106438.315 1050002.699 650589.1454 0 643869.485 0 0 683177.3553 0 0 0 2125016.763 1852745.829 0 527814.8734 1582361.013 917179.5428 1052319.365 0 0 0 0 4502927.778 0 0 0 870266.538 0 533937.0512 789182.8091 595789.3144 1250080.386 702987.5425 499149.9461 0 814845.9439 0 2396220.91 0 366053.8627 766052.5737 1142686.329 0 0 0 0 0 0 0 723560.7721 0 0 748280.7278 0 0 0 0 0 0 0 0 0 0 0 0 0 0 691299.2455 0 636791.0625 1024600.033 2671070.609 0 1452696.621 0 0 1337538.651 0 0 869132.7178 747000.2613 1779358.248 253313.8058 899292.4832 551049.7818 754299.9341 0 0 984958.4423 900065.2534 0 0 0 0 0 0 904457.6276 0 0 0 0 0 0 1836635.846 0 0 1569613.595 0 3622163.165 0 2920816.133 0 0 586735.5846 1097436.622 790963.0719 354611.5803 0 2050269.18 0 0 617623.3331 0 1594954.124 0 660375.7907 0 0 0 0 1879852.285 782441.3541 1665040.174 677844.2845 692603.6458 0 0 1779929.037 0 - - - - - 448.9091 69.6 4 448.9303_50.1 0 0 0 0 0 0 0 0 0 0 0 0 7049273.095 0 2137351.327 0 0 0 0 0 0 0 0 0 0 0 2917271.713 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1024457.204 1220059.12 1445630.289 4118548.537 2154574.53 2150241.393 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3908982.692 0 0 0 106621.0704 0 0 0 0 4085641.036 5566825.772 4077003.584 3000099.273 3405060.9 3625005.78 0 563003.016 0 0 0 0 0 0 0 10286102.41 0 0 0 0 0 0 0 0 0 0 0 0 0 909017.0711 0 0 0 0 0 0 0 762672.6278 1257475.604 1162102.126 0 781434.8164 0 1716809.322 0 810734.3984 0 820822.3816 4571765.082 4511850.526 3551349.608 4387472.368 4729606.463 5230792.536 0 164366.564 0 0 0 135460.9349 0 0 0 0 0 0 0 0 0 0 0 0 0 0 37522.19735 0 0 781864.9269 0 0 0 0 0 0 0 0 0 0 37695.5499 0 0 658891.0904 0 6022417.68 5165444.685 5503383.567 1737236.71 - - - - - 448.9303 50.1 4 449.0103_63.4 789737.5674 4591608.042 2067770.897 1907847.233 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1800502.049 1653282.238 4211634.292 3838729.579 2032268.579 1704670.209 0 610947.5269 651556.3141 1913898.819 0 0 0 1145840.45 3031479.721 0 0 0 0 0 4475356.427 0 1765531.404 0 539685.515 934228.5173 0 583253.4824 9202954.506 0 0 0 0 1144082.781 1943220.659 1536891.645 2453185.002 0 727515.475 0 0 0 0 0 0 0 0 0 1678128.974 2201799.339 3797073.049 2946117.886 2619244.215 3022289.004 611111.7823 0 0 1286195.823 2066815.768 524599.7902 0 0 0 0 2541578.825 7087399.686 0 1284474.448 3886361.783 0 1297832.306 0 1030352.313 0 0 1113436.954 0 0 0 0 0 0 0 0 0 0 0 0 0 2284063.466 0 0 0 0 0 0 1893371.151 2642526.615 3303330.375 6417330.957 2657347.758 3752212.849 0 917396.2998 0 2384029.294 0 0 0 0 0 0 613428.7586 798681.1292 0 0 0 0 0 0 0 0 2881732.055 0 0 0 1541354.32 885882.0514 0 0 0 0 0 1603643.979 0 869685.1298 0 0 0 0 0 2454182.91 2218069.405 2649634.052 1181434.474 - - - - - 449.0103 63.4 4 449.0561_103.9 0 0 0 0 0 0 0 0 0 0 0 0 0 361142.2159 0 0 0 0 0 237230.2174 403901.8277 0 436261.7878 300815.9877 0 0 0 199117.0238 0 0 0 174828.4709 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305857.5012 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 113584.2227 0 205843.3101 156454.6814 135460.9505 0 304840.7839 396501.9718 0 425622.163 325720.1443 218104.6302 0 0 0 0 0 0 0 0 0 0 231182.6455 0 277168.3381 297177.2516 280083.2461 0 305961.0462 291794.7355 0 308036.527 163735.3212 0 0 0 0 329841.5642 396796.0059 0 278337.1211 0 262951.8972 283719.6699 182987.3476 0 0 154108.8469 0 184157.0438 0 0 0 0 0 174165.6277 411065.327 428977.8732 0 0 0 434824.5474 0 0 0 0 0 0 237683.4003 0 211139.9832 208833.951 480579.7563 264894.0239 293835.2141 333293.2454 0 812235.1374 0 308742.2734 - - - - - 449.0561 103.9 4 449.09_61 2719333.343 0 0 514544.7237 4253674.344 3860374.865 2975026.446 2984450.895 2284687.249 3221809.092 5082790.343 3027071.185 2631964.442 3867257.237 2348512.361 3036972.321 2272530.803 2550078.001 3228281.853 4358650.498 5029545.032 2845333.818 4433512.503 3354104.842 3768558.272 4174238.411 3555125.213 5121738.452 2794384.138 2490891.255 3316375.393 3547095.025 2307702.349 2131473.442 3233382.21 4575870.294 5816772.916 2997253.977 3540444.401 3156824.859 2718342.287 2631478.335 2763174.177 2976928.293 3628967.147 3746133.661 955278.8383 0 0 0 699617.3742 1042936.065 4028745.965 4229223.771 2400179.53 2769192.824 2525985.262 2490862.397 2611003.876 4757273.897 2850606.16 2574680.566 2368657.21 2814969.833 3673660.432 3647627.662 3400906.709 4828732.691 4165086.742 3689803.731 3307678.221 2349181.534 5037636.088 4869596.711 3456108.233 3639313.676 2162847.995 4527673.083 3232260.799 2489131.138 2827099.293 2845005.005 4515986.494 2715263.913 3267147.44 3400901.582 3444971.782 3325076.387 4463682.363 4047858.038 3803061.977 4041461.056 4862468.972 4771244.249 651718.0946 301380.1149 0 0 882485.0533 1891373.636 4614189.399 4683736.293 3292187.878 2772985.61 2601125.495 2875605.209 3735794.251 2324088.677 3083986.477 1771622.017 0 4938543.817 1800104.778 3568169.14 3155207.438 3154299.161 3045599.252 4142942.089 3858598.805 3687537.066 4699069.97 4719713.694 4933662.509 2815372.063 2584832.106 3540318.626 3586840.725 2628740.873 2259797.838 2880731.238 3408968.989 3256160.958 3523352.416 4250957.037 4049849.011 3947230.05 4608362.436 4435445.487 4306322.613 3685894.309 4423636.933 4087551.914 659634.9366 563890.8278 0 0 397732.8094 421610.4904 2781875.269 3988612.725 2211473.557 3236604.969 3613033.474 4074789.458 4159753.648 3235379.043 2829342.063 2506233.961 3381300.234 2867259.346 2806164.612 3676767.42 3150564.853 3095803.003 2423873.854 4313481.51 3277712.672 4055890.621 4182975.429 2993268.784 3353739.337 4490224.277 4144426.084 5255289.528 4113017.335 3276971.038 4133505.945 4337838.883 2772485.655 4856092.028 4974200 3974105.978 3121034.166 4368431.835 2922463.109 3868795.093 4058522.864 740909.6332 1644506.781 0 2739537.737 C07317;C10952 Sulfinpyrazone;Sulfoxyphenylpyrazolidine;Rimsulfuron M+2Na-H;M+NH4 Multiple InChIKey=MBGGBVCUIVRRBF-UHFFFAOYSA-N;NA 449.09 61 4;4 449.2335_87.1 0 0 2332875.135 2811832.856 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1817807.413 0 0 0 0 0 928768.7102 0 0 0 0 0 0 0 0 0 0 1861757.717 1874689.147 0 0 922749.5632 2128001.992 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1530390.783 1661565.623 152442.0255 504337.6201 1010177.591 1067797.571 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3353855.241 0 0 0 0 0 0 0 0 0 0 0 0 837342.076 859685.5904 503908.0256 409928.4424 558049.8569 891831.3185 0 0 0 0 0 0 0 0 4218676.832 3819819.41 0 0 0 0 627265.9146 0 2274777.617 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 807695.0057 797384.3076 0 0 C17790 Dehydrocorydaline M+2ACN+H Unique NA 449.2335 87.1 4 449.2706_30.7 0 0 0 0 0 0 0 2558103.452 4404165.611 2921664.372 2689112.64 1768765.953 4658327.749 2021621.654 2369509.811 1601407.51 945838.2452 1487110.56 4076887.503 3150200.341 2760490.378 3030046.075 0 6101183.482 0 0 4294131.975 2661441.561 2715993.885 9951839.955 4647937.172 5167707.626 0 2943654.616 2955812.392 9545464.337 5442086.24 4251517.349 3829719.803 8246970.026 2793886.786 3420261.293 1284371.419 1463501.38 0 0 0 0 0 0 0 0 0 0 2834606.547 2173950.26 0 5800289.51 4058556.325 2410927.413 2817447.395 2520355.324 0 3979266.285 1568037.501 3947020.328 4660709.211 5175122.098 5088015.581 3872777.512 7667008.308 0 0 0 5051574.846 8778812.265 7548478.33 2918864.531 4327069.692 5797136.191 3742020.588 3686792.069 6403242.493 6020350.636 4810555.183 6398508.361 4356108.973 5704488.147 1911376.831 0 4080380.899 4716300.907 0 0 0 0 0 0 0 0 0 0 3325194.475 4611059.408 3065673.111 2703579.426 5792080.96 8087948.83 7948592.842 3688621.566 3427319.164 1471566.709 2907316.637 4003268.446 4226829.597 5059083.934 2544157.176 4963738.897 6225609.792 1248123.24 0 0 2306046.554 5206946.833 4077174.904 10489811.11 3198206.74 3356902.023 3874800.836 2396422.399 4665511.421 0 7973794.064 5684697.936 3366835.188 2851640.991 1968696.335 5403539.643 3817626.018 3221037.251 0 0 0 0 0 0 0 0 0 0 3454293.001 1794320.983 1709103.196 2160177.456 3167275.923 2574404.48 3323866.27 6392602.373 3236174.313 2987932.912 2792476.435 4334791.772 2230687.705 2166319.164 9597619.277 2257030.72 3146418.235 0 0 7059918.135 1837056.057 3948234.998 1564313.25 6142871.224 4729352.667 8373750.765 1319378.784 9140842.303 5243906.473 3212818.333 4139970.873 1661165.609 5168909.942 4352736.294 1377314.36 0 0 0 0 0 0 C14674 16alpha17alpha-Dihydroxyprogesterone acetophenide M+H Unique NA 449.2706 30.7 3 449.2796_28.6 0 0 0 0 0 0 0 3682802.146 5888755.49 4482993.234 4391879.346 5046270.166 0 3251770.495 0 3590617.535 2546018.65 0 0 0 4180147.991 5506123.44 0 0 0 0 0 0 0 0 0 0 0 5360861.912 0 0 0 0 0 9361967.169 0 0 2753593.193 3080367.373 0 0 0 0 0 0 0 0 0 0 0 2037794.036 0 0 0 0 0 0 0 0 2500375.729 6033138.235 0 0 0 0 0 4701450.733 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4244978.374 4175774.165 0 0 115808.4577 0 0 0 0 0 0 0 0 0 3000892.058 0 0 0 0 0 7760367.54 0 0 1441366.601 3752243.141 5092706.977 6906344.076 4930596.058 3415257.244 0 5930405.948 2993621.442 0 0 4033671.073 4325351.199 4369498.755 0 3724392.161 5810298.235 0 4031277.822 0 4712738.508 8088122.908 8728845.711 0 0 2397928.604 0 0 5603059.212 0 0 0 0 0 0 0 0 0 0 5167818.94 0 0 2285413.348 0 0 0 0 5354231.778 2910722.467 0 0 0 2959222.324 0 4157067.578 6543984.129 0 0 0 2862208.18 0 4590096.795 6551718.507 0 0 4691120.047 0 0 0 0 4954433.936 6259042.177 0 2658059.68 0 0 0 0 0 0 C11297 N-Acetyl-leu-leu-tyr-amide;NAc-LLY-amide M+H Unique NA 449.2796 28.6 3 449.2849_51 7391974.251 6703200.838 5342952.507 5203704.202 4828710.952 4599511.384 17956522.99 13126722 11568258.6 11009864.41 10443912.67 11247072.99 11447216 10170124.8 15089420.23 11071676.23 13973263.78 15123470.17 13084155.63 15146691.74 9760195.292 9145977.691 12998231.9 14675578.87 4965134.281 4995886.625 13692772.82 11351492.68 10300399.58 12752469.4 14837235.8 14329754.91 16480688.14 13798008.95 11602480.72 8535797.797 10918377.48 13692160.16 15472031.28 14969088.83 12065942.58 9882389.041 9034387.109 9959050.33 4686726.035 4481566.078 4969008.649 4460113.395 6720138.378 8202081.863 4733768.022 4639862.531 5697239.469 6077848.894 13830700.66 15547897.45 12660823.09 13005096.59 12897355.42 12013644.18 14577948.78 9295124.985 8651792.899 18054248.39 11936236.83 14432089.16 12096972.37 12330009.91 11168870.44 11626377.47 14013459.73 11293411.91 6715627.085 5957737.529 12357254.09 11197728.74 10934450.66 15348909.37 10150481.86 11617156.81 14408725.16 13057581.85 9558295.547 10974311.49 11470807.51 9324381.308 14214595.65 13922307.38 11766540.37 10272366.36 11938061.46 11690002.91 4377064.086 3504888.779 5098063.587 5726696.91 8337669.259 11368638.35 4715446.095 4877013.354 4790676.899 6046023.651 13523884.98 14275283.95 12986301.18 18761202.83 15069215.21 12521555.74 10486845.69 7518044.393 10757120.43 12546175.53 9497656.458 9666902.792 15341308.07 11775525.81 14508080.76 11099313.52 12028758.46 13203865.63 6543435.157 6631708.975 13131809.07 12839991.79 13569786.59 10003523.01 12384835.08 9244465.744 9099763.353 11293069.89 9652273.932 12417711.54 9400541.437 12497254.28 8845640.969 15518849 10712356.51 18002304.19 10026429.69 11116641.85 4386184.07 3943619.303 4482644.916 4352098.075 11345845.44 11135968.52 4556375.304 6742580.676 6606560.99 7525790.861 16060925.91 12135283.89 11823984.97 15393438.75 11739490.36 10715268.77 10749006.11 11577331.37 13918532.18 12690254.39 9937179.874 7732434.597 8444178.907 10591196 6573701.796 13566963.17 10474452.76 8008179.65 8111097.847 10754268.55 9803352.334 10962777.08 15027101.72 11952185.95 11858539.77 11105225.61 11300247.94 19158108.42 9911435.957 11099799.5 11865325.4 12131411.77 15825884.51 13153324.9 11025348.85 5143937.882 6345688.78 4230782.848 4614677.271 9148309.558 11185459.61 C07035;C09390;C13764 Guanadrel;Cephaeline;Gallopamil 2M+Na;M+H-H2O;M+H-2H2O Multiple InChIKey=HPBNRIOWIXYZFK-UHFFFAOYSA-N;NA;NA 449.2849 51 4;4;4 449.3107_28.5 1000676.465 1484366.671 0 0 0 0 0 0 0 0 0 0 0 0 2160371.34 0 0 0 0 1292755.441 0 0 0 1790159.661 0 0 0 0 0 9635720.264 0 1449487.357 0 0 900653.109 7564256.868 0 0 3532475.943 0 1299365.822 0 0 0 0 0 0 0 1956349.111 3235718.466 0 0 0 0 6254907.566 0 0 0 852251.202 0 0 1720020.415 0 0 0 0 0 1434984.214 2580951.383 469065.8949 2478779.501 0 0 0 0 0 1465441.7 1847002.734 863325.4453 0 0 0 0 0 0 0 1306447.749 1316632.148 0 0 2505123.236 0 0 0 0 0 1561384.992 850989.8811 0 6728325.183 0 0 0 2981054.712 0 857410.837 1396920.548 2050342.798 2629194.617 0 0 1687974.449 0 0 0 1183194.543 1584729.319 2934279.671 0 0 0 0 0 0 0 0 1720202.16 0 0 0 4694207.707 0 0 2209312.959 0 0 0 2579300.109 0 0 0 0 0 0 1185844.472 1227139.443 0 0 0 0 1529131.349 0 719050.6349 0 1680721.325 0 7738263.055 8908027.95 3224820.865 1079796.041 1855066.389 1221934.48 0 0 0 0 0 0 0 1382509.129 0 0 1271446.473 1526772.868 2316881.23 0 0 3833940.692 0 0 5739292.764 1841500.469 1596478.986 481915.8623 0 0 0 0 0 1386284.812 1127365.588 C08971;C10571;C15013;C18043 Propapyriogenin A2;Aspergillic acid;3beta-(1-Pyrrolidinyl)-5alpha-pregnane-1120-dione;Cholesterol sulfate;Cholest-5-en-3beta-ol sulfate M+H-2H2O;2M+H;M+ACN+Na;M+H-H2O Multiple NA;NA;NA;InChIKey=BHYOQNUELFTYRT-DPAQBDIFSA-N 449.3107 28.5 4;4;4;4 449.3268_27.3 3107687.538 0 0 0 0 0 7008229.705 12149868.39 14583605.31 10042046.7 14753415.41 17866707.53 17390366.83 13497142.47 12425755.38 11793114.65 11832201.92 11347140.26 16636046.1 11762449.25 13401882.47 12437080.4 0 18950066.54 0 0 14096347.69 22281383.81 8400243.459 15002465 15669697.88 11224694.08 4038312.613 11785862.89 12211985.25 16836759.47 13185555.74 9344224.078 9599459.202 14550273.03 13359281.36 12595874.2 11534048.96 11662438.31 0 0 0 0 0 0 0 0 0 0 13542596.18 9257434.071 0 12540092.2 14218816.28 11547431.55 12274372.27 11610788.32 17953526.7 5718959.401 11628363.05 17865668.64 15799353.86 9212748.097 15705736.02 9946463.302 23219138.35 17017698.11 0 0 13763217.26 16055609.13 15840471.05 8974787.241 12343645.83 9268654.418 12143576.32 7652337.797 17634391.78 11471968.98 16834081.02 9132506.247 10995581.54 10314966.53 13210865.79 10634943.93 11020542.47 11559845.29 0 0 0 0 0 0 0 0 0 0 10807131.24 14428293.9 7817651.036 9024536.808 16203053.67 22440177.85 25195441.42 12600551.49 13204840.55 9224002.118 13258172.18 16734948.08 16083585.14 10982065.23 13834144 20876795.08 14193273.84 12834522.27 0 0 8917640.672 10763468.69 12149159.54 9173030.869 10410730.67 11655416.8 11688596.53 8255401.352 9135525.934 10267352.93 15204402.05 18817939.3 9380660.202 8665065.632 11408051.9 10728186.41 11726237.2 15296378.38 0 0 0 0 0 0 0 0 0 0 13765974.89 10463183.4 8266837.152 9066053.467 12752564.44 7005021.269 11541814.9 11543803.18 17617560.57 8737684.299 15539312.22 12475261 0 7255475.175 18399433.27 14475162.29 20642239.35 0 0 13461874.99 10731553.77 17304107.85 11302330.5 13727115.4 14136451.7 13270307.23 13179403.62 24191110.64 13278971.63 14545591.71 13103372.93 15933693.5 11320263.01 7901994.935 5731848.221 0 0 0 0 0 0 C08890;C08896;C16495 Convallagenin A;Digitogenin;2-Deoxyecdysone M+H;M+H;M+H Multiple NA;NA;NA 449.3268 27.3 2;2;2 449.3403_26.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1450848.487 0 0 0 962963.3427 1403665.975 0 0 0 1315051.154 0 0 0 0 0 0 2181281.197 0 0 0 0 0 0 0 0 0 1404256.076 0 0 0 0 0 0 0 0 0 0 0 0 0 780323.4309 0 345665.2797 0 1713466.292 0 894642.0085 1127267.473 0 0 0 0 0 1978454.861 1239709.097 0 2318228.06 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238217.3717 0 0 0 0 0 0 0 2860770.761 2336576.309 0 531474.0391 4245833.791 1673724.67 1413120.509 0 1140020.197 986035.7797 1160077.626 809233.6463 1438555.068 1447263.793 2208896.072 0 0 0 0 0 0 875156.3259 0 0 0 0 0 0 0 0 0 0 0 0 0 0 645136.6078 0 1257588.443 0 0 0 0 0 0 0 0 0 1290429.115 1156697.703 0 186038.1753 1955555.502 1299823.944 0 0 0 1873690.135 901158.5386 1216117.291 2304906.382 0 0 0 899875.0466 1570954.172 0 0 0 0 0 0 0 0 0 1041132.051 0 0 0 0 0 0 0 3188447.48 0 0 1248802.045 0 0 1245977.538 0 0 0 2640958.286 2733700.888 1004139.204 0 - - - - - 449.3403 26.9 4 449.3483_27.1 7586092.791 4474327.213 0 0 1953314.186 1591378.102 3436263.198 4557425.809 0 3158625.003 3646060.665 0 0 3598055.035 4144470.824 4008362.332 3169880.704 6546408.319 3102681.995 2845915.486 2778003.952 3676923.824 8738279.249 4280372.035 1469875.553 1660362.726 3058478.589 0 6111618.069 0 4047390.511 2316407.005 4765997.018 2962123.942 9547839.368 0 5159429.659 3236347.511 4066140.781 2909035.72 2837010.676 5461107.08 8960595.545 3653640.713 2725473.92 2863319.899 0 0 4646932.859 1934225.804 0 0 1784066.483 2021709.48 2307513.142 5718395.38 7199479.639 4186272.247 4578906.116 4580024.538 2853537.392 4490280.625 0 6407992.069 7127566.706 1769159.385 3741442.37 2404039.44 3181509.414 4732188.721 6027597.626 4213167.572 2185014.162 1455898.681 9002660.583 2389463.051 2917677.346 8579262.027 3265626.406 9283317.999 3091610.659 4275147.824 7664486.788 3390068.143 2542768.074 3527071.8 3572551.147 5473619.935 3870791.686 6159320.526 6278912.333 7138443.752 3957650.427 3891270.008 0 0 1770447.409 2154747.336 0 0 1548198.314 1433192.895 3830945.231 3129015.573 5616678.592 5074040.721 2122635.595 3181598.644 6235572.846 5929947.55 0 6146946.008 5082529.768 7132897.969 0 3936670.65 5385627.535 3861586.093 1907615.68 5551177.571 1823450.106 1585482.612 5206727.562 5436519.999 4468913.621 5602791.95 4945068.004 2826187.321 2788144.93 3615164.236 5214296.542 4489752.546 4451028.735 3884563.71 7738075.52 4072821.683 11605716.6 2685620.163 4381581.913 2929072.048 5106515.244 4949763.6 0 0 1912108.144 3394837.213 0 0 8005048.448 7644776.46 3402327.686 6182189.043 4168764.781 8335319.87 4535566.761 5720090.396 0 0 2287201.53 4054144.607 3104023.902 3380700.725 4237709.856 0 0 2572144.009 0 7887823.927 6799554.889 3131837.463 3136428.007 0 0 2682618.817 3100225.117 0 0 0 0 3292037.961 663637.3676 0 4939494.714 2733607.157 1784878.299 2358484.696 2520173.939 0 0 3454738.897 2540016.361 - - - - - 449.3483 27.1 4 449.8274_28.2 0 0 0 0 0 0 3386246.668 5245099.327 5057560.93 4333980.861 5582119.185 7193509.058 7076365.293 4973619.254 4498580.717 3925966.255 4911377.278 4889181.309 6451298.434 4908745.489 5068199.258 4941007.962 0 8732932.946 0 0 5592503.554 7900412.361 3338918.388 8361593.146 7106038.913 5544515.248 0 4850576.846 5503424.779 10514139.32 5742932.952 3645427.193 4120522.314 5610863.175 5502480.837 3462030.028 4657779.861 4927284.179 0 0 0 0 0 0 0 0 0 0 5713321.72 3314476.39 0 5669291.875 5358543.497 4059126.521 4980047.878 5159695.557 5403889.483 2871854.849 4480481.177 7076732.922 6536076.829 4080133.881 6719038.266 3689140.017 9501723.975 8425602.259 0 0 4956804.748 6302038.72 6678370.625 5602257.865 5209362.863 4556657.743 4459096.032 7584106.091 8012413.128 4843689.538 5036298.33 5728012.99 4310999.494 4982362.625 4870465.038 5052488.527 5976830.302 6157669.143 0 0 0 0 0 0 0 0 0 0 5074862.327 6272295.159 3125239.098 3845314.243 5868733.539 10725810.19 11365503.28 5322721.982 5128988.867 4350090.419 5274567.181 6459223.117 7018281.091 4787643.929 5597706.398 6944767.779 6221034.898 5285754.712 0 0 4500455.228 5360673.083 5443013.119 4388834.589 4724193.585 5759157.062 6036713.706 4581822.084 4263151.747 4847680.882 6597926.554 7706705.142 4374655.539 5480035.584 4558273.073 4790662.561 4967182.823 5610641.779 0 0 0 0 0 0 0 0 0 0 5605689.422 4811286.52 4121521.292 4532981.281 5074559.626 3125820.676 8190543.489 7863939.727 8108918.82 4448881.577 6914996.035 5141836.269 0 3692592.401 6981844.08 6826171.744 7657743.161 0 0 5376451.003 4628492.407 6659682.901 4684449.176 5388808.225 5888481.988 5779679.319 5445036.4 9985299.767 5646651.883 5970663.598 5784901.385 5955156.651 4582615.64 3638149.855 2689728.665 0 0 0 0 0 0 C14327 Heptachlor epoxide M+ACN+Na Unique NA 449.8274 28.2 4 449.8345_72.4 390319.4985 271837.6204 279668.4673 284672.1556 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319492.749 396757.1046 440092.0831 591268.0611 284539.6595 395883.6187 0 0 0 0 271391.575 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 419661.5202 363769.1313 634327.0272 719628.2441 500172.3199 669221.9342 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375588.7133 477203.8501 705972.5336 600847.1624 703670.2705 684792.2825 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 694800.5523 806171.5988 635413.5042 1423519.338 C14327;C14382;C14726;C15213 Heptachlor epoxide;4-Hydroxy-2234556-heptachlorobiphenyl;2234556-Heptachloro-4-biphenylol;4-Hydroxy-PCB 187;2233455-Heptachloro-4-biphenylol;2234455-Heptachloro-3-biphenylol M+ACN+Na;M+ACN+H;M+ACN+H;M+ACN+H Multiple NA;NA;NA;NA 449.8345 72.4 4;4;4;4 449.9106_69.8 4945188.802 1127825.353 1558817.066 1240917.198 803387.7998 719401.637 1224548.744 0 0 520035.1107 0 231536.9529 0 315075.0674 413662.1425 0 0 0 0 356197.3203 0 0 564394.9804 534522.4188 908337.5315 759311.427 327035.3497 0 0 0 412117.7006 0 989941.9095 965710.1144 433822.8809 0 729241.0338 446470.1297 0 404189.0318 362180.3375 0 788726.0796 1691073.302 802603.0475 706507.8691 922614.2712 856114.5259 343126.8805 1664392.775 1652202.855 2019329.976 247780.1673 265615.91 1905999.245 0 137062.5825 0 0 0 267647.2134 0 912443.8942 339468.7184 214745.7648 0 0 330603.3409 0 0 873661.6212 0 205451.6173 208683.9808 1173295.043 0 0 0 200593.833 0 0 0 267212.144 0 376226.1972 0 0 0 827281.3831 2308624.202 382769.8751 0 345422.5749 369639.0544 1864443.615 2755013.731 2364793.92 1519838.31 1981768.023 1779419.938 224545.0733 307219.0697 0 0 0 0 586446.9988 0 736118.512 0 194122.0019 0 0 0 0 0 0 0 0 0 247036.8239 235019.4841 0 0 0 0 0 1049133.998 412883.8182 595343.9603 382388.9324 0 0 0 0 0 0 0 0 0 380799.1546 333091.9492 1613868.523 1865084.862 1759593.331 1579276.853 1909218.646 1964126.3 134304.8184 188457.9265 0 0 0 0 0 0 0 0 0 0 1367523.583 479839.9768 0 0 0 0 0 170426.6981 173296.7049 866413.5766 579544.0114 1994312.702 573970.3824 0 0 0 0 0 189590.8838 0 283374.2335 0 0 0 0 372874.9515 245034.4834 1980357.895 1617214.297 1589985.898 3701879.987 - - - - - 449.9106 69.8 4 450.0311_126.2 0 6373883.1 4767337.113 3989209.703 742325.3563 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5886175.482 5940117.49 6790048.134 2480750.643 2705796.726 2619923.421 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6552126.535 5619025.846 3422693.485 3446258.749 3984597.17 3682084.103 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 920552.9011 0 1904536.663 1129624.663 2304063.524 3419572.446 3978277.642 4378808.087 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2104846.326 1163806.12 3518112.58 2978235.743 3641833.931 1161715.501 - - - - - 450.0311 126.2 4 450.2871_69.4 0 0 0 0 644862.6077 832640.1843 2080014.653 1538791.82 1000648.915 1671762.328 0 0 974778.613 1035395.968 1828180.474 796429.3939 920513.0292 1853193.703 1020545.797 1876609.031 835721.041 948932.173 1446761.833 0 660225.1101 622763.6676 1554540.381 1545574.124 904194.9432 0 2159844.886 1147030.462 1627799.072 735144.0955 1264615.627 0 1093556.586 1379617.689 1470929.224 1480016.925 0 1197677.603 784471.5994 884140.8704 582987.7294 0 0 0 0 0 0 0 0 0 2576748.237 0 2210500.01 2798739.919 1752054.675 1228113.529 2118866.235 821521.5542 678448.5428 5844638.281 0 4409279.323 1425503.813 2051682.397 1255069.889 2074600.835 2534651.992 1875131.484 0 0 1672592.378 1742805.432 1566546.462 2703219.401 0 1907802.533 4952260.891 2802916.633 885751.9069 1371380.23 0 1036636.128 1285527.021 2036130.921 1792085.366 1354134.534 1332680.592 3053978.933 0 0 0 0 0 0 0 0 0 0 1804843.861 3003000.664 3107892.171 2807034.846 2935364.591 0 1234146.951 896363.4369 1888105.3 2696308.989 0 983092.2557 0 1526399.229 2561563.94 1748383.387 2417289.133 0 0 0 2222016.561 3877054.79 0 1579723.095 0 1447907.635 1236813.373 1662899.739 0 2722102.358 1124836.234 0 0 3831485.359 2847086.184 2819557.215 1736481.693 1552490.522 0 0 0 0 0 0 0 0 519937.4802 443813.3047 2281806.692 0 2362325.268 3316590.315 0 1566691.28 0 0 1694584.463 1727856.23 0 0 0 0 0 0 2052421.543 361159.5173 175988.4038 0 0 2021489.635 3276237.831 2107831.746 0 0 0 3099754.893 0 855321.0849 1343804.748 0 0 2330536.134 1878028.811 328758.1389 0 0 0 0 0 C08671;C08682 Condelphine;Erythrophleguine M+H;M+H Multiple NA;NA 450.2871 69.4 3;3 450.3162_29.1 0 0 2830207.674 2599842.303 0 0 3853216.875 5858431.264 5815480.836 5791602.644 6482788.121 7095470.731 5348011.763 4807361.783 5055093.068 4665646.412 3790117.758 4739709.669 6176514.08 5236251.092 6214257.377 6436031.076 3319377.533 7045067.541 0 0 6867371.168 8912229.761 4684449.596 19364356.84 5626687.478 6856797.635 4599452.708 5500549.541 5524022.953 30182429.05 6063976.279 4615966.541 4668420.778 6342778.352 5288941.471 5976543.742 4897388.036 5636742.604 0 0 2488832.818 2857359.661 2572513.99 725339.0061 0 0 0 0 7483079.424 3523772.944 0 9544534.816 7783964.006 6178085.074 5970070.064 7336142.86 10607280.49 5110425.713 6091754.172 11626080.74 10379425.8 4411122.401 9138667.389 7187932.433 15934538.2 13350636.56 0 0 10144226.73 12232526.9 9833296.879 4351993.475 7905996.635 4195100.078 4932847.335 5888295.943 10927862 4768295.724 10146792.95 5809295.252 8468003.775 6517856.622 6200908.864 3289004.469 7952722.722 8960915.907 0 0 0 0 1163715.984 0 0 0 0 0 5951384.249 5720489.62 2657278.38 4763987.618 8225481.656 15245458.36 15884206.57 4104268.776 6988175.826 6249040.614 8514588.73 11207561.28 12195034.46 6904229.083 11903197.73 17404517.43 7621333.446 8292693.455 0 0 5021729.658 6961311.414 4979200.439 2035968.304 5591648.589 6827190.062 5520979.86 1752888.191 4187574.664 6000133.11 8181396.818 12345291.93 4307371.95 4276196.292 3159418.33 6585346.125 5999639.128 8328672.452 0 0 0 0 0 0 269355.4085 714567.2562 0 0 7797869.999 5315577.323 4445570.314 4325851.436 6705231.077 2774687.132 25103494.17 0 9808522.988 4760018.565 10753361.44 7204604.852 0 3080346.375 6257828.898 7894495.789 9048851.846 0 0 6347271.874 5889208.854 8482701.161 6425453.233 7546180.523 8916591.756 6371324.437 8122977.323 11504160.82 6241675.369 5392100.656 5921722.65 7053517.777 7763823.635 3454313.625 2908919.478 0 0 332739.2564 0 2483344.043 0 C12552;C19805 Oxethazaine;Oxetacaine;Aminopentol;AP1 M+H-H2O;M+2Na-H Multiple NA;NA 450.3162 29.1 4;4 450.3773_26.8 10619484.22 0 0 0 6165381.819 6211329.446 9521641.341 10185599.32 9221763.764 10056747.99 7842310.737 8718888.977 10186866.07 8762595.257 10180002.75 10345378.06 10007656.76 10697976.57 10591982.7 9753646.305 7605747.665 7996342.754 11133413.56 6904657.301 5806987.674 6117112.334 10397502.81 7526274.598 9363709.216 0 8220608.987 11595105.02 11058482.63 9276880.942 9289375.488 3531237.269 10181551.44 9181907.996 13199563.13 10875207.79 10184196.02 12082021.33 9311369.773 9059148.52 6376128.289 6641596.865 0 0 0 0 0 0 5806911.276 6020765.676 9572584.989 10948888.74 8883351.204 8058995.978 7427212.267 8156871.529 8446788.562 7475317.875 6920091.697 8957729.645 8339492.782 9340997.244 10626933.28 14867556.55 9486598.063 9461380.408 8020575.767 9521298.267 6403484.913 5928347.174 10003963.39 10371419.51 9206822.837 14789096.7 9767557.691 7028514.14 11215456.53 11141533.58 7948567.047 8013544.811 8991607.458 8967788.663 10866140.36 10677994.55 10301546.5 9674909.151 11008339.5 12059188.05 5902225.866 6129607.563 0 0 0 9072303.631 0 0 6029869.809 5634824.857 10286117.98 8192999.745 11679670.2 11878036.03 8303113.365 9223364.35 7382921.014 9777631.655 7560627.395 8798407.282 8356641.222 8032824.939 9590848.498 8803367.094 10624810.37 7154173.677 8297630.521 9344339.052 6472340.796 5639026.439 8580276.501 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3402495.492 2270932.675 8455594.235 7451974.892 4947392.165 2868352.886 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2618720.446 0 7393528.105 8117549.27 3336577.656 2323288.36 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2693144.944 2647218.451 8413459.546 0 - - - - - 450.6109 58.5 4 450.6632_55.9 6939625.642 25073119.17 20356277.76 20874668.69 12218452.52 12956567.99 9514928.162 11425987.74 10159363.37 10713609.25 12342799 11700756.58 10317930.99 9107519.128 11945116.92 13094576.47 12061141.87 10307258.9 11717756.25 9154934.884 10813951.95 13942883.49 9500053.201 11026097.75 14010756.72 12529145.09 9421680.885 10071740.33 12591048.86 12008081.65 10489753.67 10578833.23 9833066.691 10985681.81 12185013.89 15119352.92 8620189.204 11363884.93 11097362.76 10915590.3 12739503.57 13097424.25 14247348.64 11789337.9 12008873.76 15452874.51 19705220.33 20920386.15 31549995.87 31032371.51 16408306.28 17029594.75 9063711.928 8778009.961 11568431.17 11633013.61 12033692.14 11678289.82 12410310.25 8264150.003 12417317.26 13990052.09 14591926.73 12768245.39 10036266.48 10795911.08 10243382.59 12919903.64 11298570.57 12454446.41 11668265.02 13374039.16 8851086.898 9148343.96 11148469.15 13594082.29 14092374.81 10031816.91 10845153.41 11798364.98 11750569.97 12582814.5 8733096.341 12832947.55 11992673.03 12689844.04 12452674.38 11520740.36 11662757.62 10409547.41 11341415.51 11154963.53 11571034.84 10635507.51 18767444.9 19709140.4 29144513.9 24376802.62 20804030.35 20485090.59 7352657.369 6891790.001 10865363.38 10911862.13 10067070.18 12524746.37 9645653.113 16173333.23 9315205.507 7996878.528 15665395.41 9989253.83 13695336.79 11777375.18 11755018.66 13514898.97 11678637.3 11284724.88 12767627.17 11583918.96 7886944.534 7066413.108 8970859.368 10656668.1 14586790.94 11502690.51 11910965.55 13955206.24 17558344.1 13780860.35 13148082.15 11653027.63 12872376.88 8543710.556 11394143.45 10599381.46 10689204.66 9703173.849 21380509.24 12398774.5 8645808.374 9177190.65 19286968.41 21695043 25553748.63 22634995.46 17445828.93 20417078.37 8629457.387 8545161.105 11333248.43 10158402.36 12733816.39 11380173.57 10936780.64 11524259.01 11435250.16 15305344.44 11857955.48 11188012.61 12532004.9 13304577.42 10273252.52 10615307.65 10858638.06 10500009.3 12058196.61 8274216.649 8805318.76 13079481.61 14616565.05 9773135.773 8932573.613 9859999.811 12382141.54 17133642.56 11788840.33 10522429.54 26280361.72 10226755.53 10365992.5 10192691.83 11546660.68 12451729.39 12963055.89 9980780.875 10524998.78 22316649.82 23664206.89 24205648.35 10509420.69 - - - - - 450.6632 55.9 4 450.7485_53 1170186.238 0 3877173.118 2810967.978 956193.4034 817872.3394 1234519.711 2005295.487 1086164.365 1660134.556 2227750.936 1444257.03 1213659.907 1012265.383 1181439.579 1448219.923 0 1222956.391 2378284.511 727648.2941 956570.9813 1379263.861 533089.4509 1206280.24 0 520955.9574 1541256.923 1446232.919 2029893.006 22197521.71 2154259.83 1446173.999 0 1808670.927 1826859.216 8352394.955 0 1433700.229 1377694.173 2378157.535 2075437.112 3736028.898 1085760.143 2263799.568 665729.7959 2124593.632 7630072.157 3549361.279 7879929.403 4230633.35 10718567.66 5676039.915 0 802222.1571 1359141.537 1625581.675 1829135.395 0 3643079.423 1098397.435 0 3207993.298 5522597.267 1228421.194 2243380.271 0 1436737.224 1282072.076 1377283.33 1674920.414 0 1816796.304 0 1233750.85 1479702.513 1800750.756 1486294.554 1100567.574 490510.5517 1125635.632 0 1676039.957 2209870.653 2768330.99 3337090.752 3008803.663 3408682.769 0 2393300.733 2362409.875 1283027.444 1703642.369 0 1196186.637 8107440.277 10629714.71 16355399.98 5265981.53 11227032.05 6222026.069 0 0 1053494.553 2791506.731 0 421800.9339 529101.1825 1011314.235 2005909.62 4741692.503 2588077.651 2187618.17 3364236.634 701158.4148 3162240.575 810437.4199 0 0 1449943.599 2606116.914 998859.9293 1037293.671 0 0 4828942.828 0 2042922.726 0 4491821.947 0 2091285.156 1759092.024 0 0 1241647.948 778007.1321 0 1828903.245 1610514.134 1773500.314 1204637.094 3516346.034 13023839.05 9195647.077 12372906.23 4509249.012 5054987 5669872.532 861857.4307 816209.6757 1668112.09 1887612.034 886291.4533 1277897.699 1012409.13 1446850.826 22786931.44 11703629.13 1398570.751 0 1669288.568 1921671.32 1553849.082 2503466.761 2793355.578 1374187.875 0 726769.2532 1104609.524 898305.9286 1484787.646 1762405.284 0 1613226.988 1604214.405 1849404.484 1885893.122 1709805.267 1349431.866 1190065.911 1449853.906 968946.5416 0 892095.8312 1386721.153 1067899.683 1356042.935 3602653.133 5521095.639 3521815.798 1360088.692 - - - - - 450.7485 53 4 450.7542_55.4 20593502.01 12959493.68 17396201.78 18139149.24 29462549.57 30553427.63 34870699.34 38309220.94 35274792.06 33401346.79 36301276.44 33899699.55 29141587.97 32931435.02 38851265.48 34255294.64 33916277.07 37793960.32 35493272.11 37045586.49 31433540.69 39119455.13 30630149.98 34604739.92 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450.7542 55.4 4 450.8177_29.3 0 0 0 0 0 0 1231688.703 1906308.784 0 1918986.639 3361947.403 2469553.788 1209636.54 1861275.123 0 0 0 1624973.569 1780456.885 0 2420960.878 0 0 4115671.057 0 0 3625484.582 3655171.007 0 8955482.732 1545480.797 3623187.629 1845581.51 2207654.91 0 8910097.103 2186001.785 0 0 0 2170928.475 2304312.669 1491834.455 0 0 0 0 0 0 0 0 0 0 0 1779484.482 2644435.771 0 3166005.628 0 2616865.457 0 2186365.694 10210110.64 2011989.518 3336019.232 5461309.723 3660835.324 2229842.298 0 3761660.518 1693032.248 3408760.334 0 0 4079724.68 3979206.792 2138901.314 2156854.71 4368487.53 0 3056014.604 0 0 0 0 0 0 2211423.942 3301532.931 2152017.041 2449539.18 4463480.311 0 0 0 0 0 0 0 0 0 0 0 3972137.447 0 0 3022599.277 6563499.29 4816436.67 0 2715439.423 1241311.562 0 4633901.057 2800423.395 2498641.916 5043124.107 5884825.527 0 3963273.8 0 0 2376563.755 2968903.433 2721375.098 5668394.374 2530128.349 0 1832211.173 0 1621570.135 1696478.138 3829997.71 5133010.112 826379.764 3452858.463 1431967.074 1482091.577 2320788.155 2272179.157 0 0 0 0 0 0 0 0 0 0 3075704.974 0 1271225.409 2659178.382 3007896.238 1017656.437 7450086.842 9848552.68 3328444.035 1881830.476 5593380.984 1198762.205 0 0 0 2439047.303 4614497.674 0 0 1988088.332 1084677.849 1947135.223 3535189.887 4002650.537 2666527.399 0 3100275.323 3254227.353 2783654.762 0 3460253.733 3398274.044 3797539.243 673020.2855 1187293.407 0 0 0 0 0 0 - - - - - 450.8177 29.3 4 450.8587_63.9 2726306.894 2322101.669 2911044.969 2996220.124 4509152.051 5611225.308 4080335.535 6235772.401 4332124.845 6533479.849 6533811.572 5441753.341 5190667.985 4038262.705 3937284.416 5578629.199 4239339.447 3759184.225 4228371.036 4906642.218 4732982.134 5112770.71 3865490.131 4831740.689 4992450.547 4422856.157 3567225.618 5157876.381 5182275.975 15290892.46 4279040.752 4578865.816 3755657.21 3752799.398 4810963.619 0 3515605.288 4750981.338 4327066.06 4790331.732 4544488.078 3877577.577 5466660.754 5050356.997 3780697.652 4346769.931 3007004.552 3001921.25 1972447.071 0 2254230.176 0 2399408.36 2577296.603 6301655.613 5345351.663 5931306.839 5893715.253 4856422.73 6217397.862 5087054.222 5060405.091 6183083.929 3199294.835 5007701.563 5724057.948 3846213.075 8222163.456 10771442.5 5678758.133 4693485.963 6477356.637 2587060.713 1823705.049 4491955.619 7318477.77 2460908.961 3603391.937 4243515.496 6181366.987 4649864.958 5118333.056 0 6474510.603 5046221.526 5663582.639 3106047.238 4464582.534 4470700.395 5168630.113 3666834.556 4362989.608 4750714.865 4165190.778 1848613.142 1350386.936 0 0 797725.2062 1001186.11 1791012.329 1972406.831 8824049.174 3037047.679 2943908.993 5134590.231 4779942.932 7631088.602 0 0 1282608.471 5797120.191 6161166.622 8163437.904 3161743.918 4673069.462 3846033.142 5959950.879 6658993.702 3110136.056 2251589.906 2308422.771 5211573.255 3956900.864 5354803.451 6306784.412 5935567.856 4643634.704 6436485.886 7220177.192 6232533.563 4829880.751 4722105.692 3953923.958 5996836.712 5143629.61 6675946.697 5164453.757 8117054.556 3945295.728 4182302.867 4046607.934 635972.3121 1005380.797 0 0 2156462.761 2567200.267 2001394.066 2561102.956 6848287.972 2262292.078 4501157.008 3126781.955 4755147.458 5055477.474 0 5024201.204 3939511.819 4978524.59 7768573.879 9094507.439 4663595.919 3359426.294 1963624.745 4644997.463 4392048.482 2356745.195 1906054.73 5571215.495 5969955.807 6696675.598 3112332.144 6229968.042 6209665.607 5121893.779 5993412.237 0 4814822.491 6583778.17 4807152.82 3791366.366 4831072.566 8139040.863 4494505.838 3327957.454 3432944.719 2421821.019 2673376.961 0 4377456.893 - - - - - 450.8587 63.9 4 450.9343_63.1 4509032.245 0 817499.7146 2220404.637 8419262.96 6355281.044 5626194.662 5203988.001 5823703.429 7212175.901 7588558.081 6205945.503 4087295.067 7025975.959 5312257.731 8297405.151 8226409.79 7271634.346 5041252.241 2253126.482 4076770.931 9686403.963 5561028.605 7601680.667 6283359.351 8695721.703 5065633.445 5885926.904 8371240.686 11607836.23 8633129.159 8300641.659 7131627.622 8377120.198 8703806.988 6857956.851 6159003.173 8849675.269 6896701.513 8643745.064 8075102.22 9291303.969 5156992.804 4954122.885 4885625.559 8076461.793 0 1057806.759 2280657.745 619605.6559 3589383.203 3055344.751 5006640.034 4869463.043 7360399.551 2786346.488 6003382.874 7327585.319 4866553.864 4692825.773 5838483.649 6139066.317 8400114.4 9451677.614 8211266.146 5095450.337 3876650.928 7139422.592 2204641.483 7149774.788 3422344.051 9132207.387 7546030.701 6667259.816 7011279.751 7885906.012 8115821.41 6956977.454 7355966.107 6601057.082 6758728.125 8329423.155 7704666.725 7236857.977 8864392.126 6936553.266 5410465.393 8896713.753 7887572.253 9433478.952 8447347.16 8615351.669 8404976.392 9289970.582 5224055.816 2705285.067 305312.2754 276224.1997 609770.1495 441235.4375 6379079.706 6304962.132 6860507.98 7085502.034 6662154.456 7599377.908 6407489.433 9079746.043 8183705.633 7045840.485 6857837.654 880929.9893 7522005.25 7235907.69 6548356.175 7231793.862 8055173.255 6928344.438 6700448.12 8285409.965 5190004.822 3224350.427 7802130.773 7010179.169 6806440.572 7719567.34 7815954.077 8179729.475 6825683.875 7484649.167 8302324.404 7578253.339 9137142.967 9131495.439 8498538.955 7676777.016 7346130.277 9171949.778 9824721.609 9174942.917 7883195.603 6981601.084 913957.4312 2088095.612 0 1219271.958 1634762.706 3028868.868 6475666.878 6298426.965 7791851.979 4859357.629 7198687.144 7455934.713 7694660.518 6661019.703 7673497.383 10094162.98 6108600.782 5235824.864 9460311.792 8166880.009 5952160.108 8068095.387 7154893.976 8007970.084 5594321.541 5933026.69 5513011.662 7893019.791 9582418.803 5036679.433 5769503.149 5247110.996 8770395.626 4491279.056 9405426.054 5334949.857 7838792.609 8313239.994 5120677.138 9039607.685 8231302.38 7519120.374 5491509.348 4828827.6 8168139.053 1357112.254 1208632.322 0 2598041.786 C20422 alpha-D-Ribose 1-methylphosphonate 5-triphosphate M+H-H2O Unique NA 450.9343 63.1 4 450.9787_23.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5327681.88 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5924693.988 0 0 0 0 0 154912.1398 4690304.02 0 3558019.511 1607459.878 0 131735.8878 0 0 0 0 113634.6186 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1356916.644 197167.931 0 0 218757.0228 5200918.725 4184234.326 0 0 0 0 0 0 0 315231.828 0 0 293061.6801 243307.8216 0 0 0 0 290621.4681 202568.0589 211842.7902 0 0 0 322986.4089 0 0 0 466704.1039 0 0 0 0 0 258231.8968 0 299728.7119 0 7281011.603 282026.315 553704.6707 343013.0305 348213.6512 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7470377.326 0 3946855.944 0 0 0 0 0 0 2562233.954 0 0 0 5654805.83 0 1844369.278 0 0 0 0 0 0 0 5801675.884 0 0 0 0 1275917.35 - - - - - 450.9787 23.3 4 451.033_104.7 0 761300.34 842105.8099 561125.4994 229231.6968 233304.6058 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 645166.3234 0 0 124972.8451 669329.2731 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398799.1215 241487.715 1428285.548 907073.8134 1304970.795 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1026778.811 744375.6868 534030.4792 349296.846 466696.048 343693.4117 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241446.1499 0 0 0 283725.9901 0 402344.2383 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285553.0087 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236379.0386 431087.162 412371.2028 0 0 C17101 35-Dinitroguaiacol 2M+Na Unique NA 451.033 104.7 4 451.0778_97.8 476449.6536 2399111.569 1126218.531 928531.0834 1355151.915 1010579.559 147874.4703 383599.052 370755.2667 418628.9428 468470.7983 0 0 428575.9775 189388.3036 484835.099 249056.6318 254472.6629 153362.6208 104122.7582 484256.5109 1234858.928 512446.2166 223535.8884 1589013.639 0 0 620751.0536 921387.7246 0 0 554638.5166 0 0 571947.1733 0 0 447190.1314 467534.0625 0 0 342418.0565 1174325.983 331830.3838 427907.3081 429909.2339 616819.8658 672761.1177 0 880276.0782 2061084.412 1817739.97 491176.6804 491365.0149 0 252759.0537 0 0 276409.9178 275691.067 356940.0218 0 0 273043.4117 310840.969 0 263313.5082 386268.7997 0 0 345647.6814 353901.3654 510021.5453 440864.0645 305340.3046 452818.0388 320189.6129 0 307856.9543 0 273024.9366 346972.5168 291479.5841 335367.6667 327706.3068 0 302874.3775 0 0 425468.676 363252.1367 377422.4557 777232.5068 721517.9845 2161410.235 2365012.975 1433089.385 1947856.496 1903423.705 2275575.176 402412.3354 418206.9775 229952.6769 237137.4164 0 0 316454.4053 1008322.344 234283.5403 0 286262.0651 291097.3262 351681.6715 333927.1194 213197.8688 342379.42 264328.0399 702363.9368 448986.9536 338835.1473 481523.2703 466903.5448 611743.256 292805.5698 210751.8415 256759.234 330454.5486 420358.0333 356022.6513 0 498862.342 279186.6532 188622.2335 194855.326 285281.6664 345682.675 429715.1262 449737.6934 434469.8115 614530.9321 598250.7051 442651.6327 1711107.956 1829690.055 2007816.645 1944130.806 1140583.577 887553.2282 373270.1183 321872.8677 169608.6666 0 372818.5535 321828.203 546063.7163 243998.8417 403710.7884 0 163932.5547 98254.26074 293333.3181 0 0 0 0 0 247858.86 326679.8608 412688.1994 430016.4855 235315.8493 2065291.947 228681.2891 541828.1452 905065.5004 398624.5381 1375509.128 1470391.411 441690.7873 214101.7294 0 653809.0392 1080659.046 484283.3442 357506.123 33348.78996 365487.7968 850344.2086 1137181.68 2192381.207 317390.4112 C08403;C10525 Glucobrassicanapin;4-Pentenyl glucosinolate;Rotenonone M+ACN+Na;M+2Na-H Multiple InChIKey=XMJFVIGTHMOGNZ-MDWZMJQENA-N;NA 451.0778 97.8 4;4 451.1633_39.8 0 0 0 0 0 4899206.341 4109496.15 130419.6279 0 0 4815760.113 8844081.917 9778029.786 1293455.174 0 0 0 2032844.565 7533761.005 0 0 13975085.71 0 12244167.32 0 5287512.766 0 5941855.736 22835482.19 7637922.301 15250734.99 10963269.96 14092569.92 8844656.94 6362512.17 6101161.599 4429006.846 0 0 0 13319902.73 3825983.347 2553980.956 1681795.717 0 3492155.376 0 0 0 0 0 0 590098.5486 0 18670192.85 3114759.06 1488558.11 2151273.363 870580.7244 2046782.123 2477181.025 2689256.097 2452745.551 2313529.441 2709881.264 2276458.869 5461960.958 1783514.356 4032902.497 2359754.333 36109428.57 3295599.868 446562.3295 424730.8372 3218660.956 12972330.9 2522868.475 2475986.983 1935955.829 3625971.981 2491563.884 2279982.643 33500113.02 8273757.479 2279275.984 2656246.741 1441559.302 3299623.617 3713270.924 9565914.208 4127500.818 2092292.986 0 511395.139 0 0 0 0 0 0 0 0 744881.6004 0 5240982.722 7437405.356 33771135.38 8079334.216 4022952.857 0 1338054.984 3501263.291 2743343.642 12617239.96 1288245.311 0 2483442.349 4750624.856 3459354.803 4837234.987 0 0 3219490.697 841952.527 0 774844.0895 10891747.51 435394.5352 13887652.48 0 5931017.126 20893475.2 1162367.469 3754761.043 0 3906183.392 14873670.91 0 6160645.268 3884480.016 0 0 0 0 0 0 0 0 0 0 3629401.733 3715831.692 2367814.063 46297427.79 2888921.914 3318760.245 0 2774689.178 4656062.706 2593993.085 3011860.054 4154480.746 3998939.026 0 2786294.452 3345090.091 4355773.812 0 0 3695084.128 3155230.313 3337921.702 2981001.543 3581719.895 3613519.157 3208237.488 3486339.476 2600720.762 3233522.916 3487884.655 3036390.463 3601513.273 3210547.504 2232951.692 5442645.077 0 0 0 0 0 0 C09478 Auriculoside;735-Trihydroxy-4-methoxyflavan 3-glucoside M+H Unique NA 451.1633 39.8 2 451.325_28.9 15412325.04 38688907.8 20300818.3 19624459.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4213821.639 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18537727.68 20024306.6 34643845.7 36119256.21 17311143.13 17852708.16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13956828.7 15828047.74 33549107.02 32290505.98 20647082.07 18027742.25 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14957611.01 15664686.62 31659279.28 32349490.81 19229007.67 16603696.55 0 0 0 0 0 0 0 0 0 0 0 0 0 946323.4763 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18350260.32 19577998.31 36566546.61 17481248.17 C08972;C14186;C17461;C17764;C17842;C18768;C19106 Quillaic acid;Prometon;24-Bis(isopropylamino)-6-methoxy-135-triazine;Alisol C;Glabric acid;Acerinol;Terbumeton;Secbumeton M+H-2H2O;2M+H;M+H-2H2O;M+H-2H2O;M+H-2H2O;2M+H;2M+H Multiple NA;NA;NA;NA;NA;NA;NA 451.325 28.9 4;4;4;4;4;4;4 451.3387_25.9 1470421.517 0 0 0 890337.0641 972663.6736 1044033.759 944436.7987 749029.3045 1035245.904 751370.3537 1101277.039 0 590155.8868 728100.9827 776712.5045 618761.6958 890248.8137 716972.9835 562199.1909 679840.4525 577623.9214 1256923.988 0 984206.5907 1125219.546 686950.2421 0 1421656.612 0 0 1219072.99 1230983.584 817978.1315 585985.6009 0 635367.8566 0 843315.2566 956595.8607 0 0 801941.8796 1031153.214 970012.3407 1120562.777 0 0 0 0 0 0 1316208.253 1712440.204 0 750717.7249 876253.6006 387509.7268 783317.3195 94918.35189 1990753.853 1356200.183 0 992519.188 1163653.105 0 1704414.594 0 0 760904.9554 0 4141721.897 1407817.595 2051734.913 1679418.862 876659.0268 1512595.781 1951913.242 1399857.924 1575647.387 898268.0464 365807.6746 0 812011.5044 2807706.216 0 937586.5517 1051455.816 1403183.594 1226490.246 1612874.128 1161550.242 2255265.385 1149677.979 0 0 0 0 0 0 1664100.285 1755584.93 626583.0144 0 576773.9593 782685.4518 0 0 0 263916.818 1338664.584 1106089.102 0 1161406.77 0 0 0 0 292135.3011 561703.9469 2427725.639 1985518.983 0 0 1347086.162 72411.75738 559003.5796 0 0 1049885.257 1563290.782 2279353.046 0 0 0 0 432918.2914 780292.4049 0 1640486.082 1824597.825 1507064.31 0 0 0 0 0 0 1047722.988 1252217.15 0 681189.9588 1788168.709 1764644.225 699768.5218 523051.3104 0 0 0 1417803.986 0 950838.4945 527076.9678 303599.0436 0 0 2261398.789 1713918.168 1173481.102 0 1652432.106 0 0 0 0 0 0 0 890255.1405 0 0 0 0 552612.4397 1633099.21 1616932.021 1138934.693 0 0 0 1884645.172 C04722 3alpha7alpha12alpha-Trihydroxy-5beta-cholestanoate;3alpha7alpha12alpha-Trihydroxy-5beta-cholestan-26-oate;3alpha7alpha12alpha-Trihydroxy-5beta-cholestanate M+H Unique InChIKey=CNWPIIOQKZNXBB-WBYPBBSPSA-N 451.3387 25.9 3 451.382_26.7 2548203.491 0 0 0 916461.4404 1350932.139 2929010.918 3475067.515 3397514.035 2544266.452 2529813.524 0 1931924.091 2185740.252 1864637.133 3323572.298 3432866.244 2839212.347 4298405.812 3068828.264 690087.3085 6475687.487 2748293.48 15246072.76 2427373.851 1415359.18 1568484.967 969445.4631 2421529.333 0 0 2189368 2988629.993 3020524.173 882865.2295 0 1807404.92 0 4095160.386 2231674.974 4353400.784 0 2339569.481 5739914.613 1290369.186 2155535.82 0 0 0 0 0 0 485478.8649 620619.8958 0 2607781.351 1586291.735 1125369.778 1636196.386 1530102.541 5423649.684 0 0 2096698.011 10678996.07 2561334.152 2137781.198 6327483.675 1979704.527 2094633.101 9448068.205 0 1052523.132 0 1471945.714 1038042.235 0 3611132.814 983322.4098 4277996.884 2081042.061 1334585.568 4266689.073 1219894.106 8686041.156 1043152.555 1703001.128 3335160.644 4569285.642 1360786.319 1885327.22 9177979.038 1707702.997 1825240.896 0 0 0 0 0 0 821425.0371 828762.2552 1959603.798 1995421.681 1945269.737 2707252.717 4093595.521 2752705.035 0 2061497.149 4537223.56 1363290.221 7868719.473 1944644.565 165974.4309 1837215.724 2554689.011 11453689.47 1497472.731 2272775.555 573025.9659 956118.7382 572031.5306 4899049.014 1029518.236 1365274.381 1396132.019 1619920.78 1040587.02 1943852.345 2201924.788 1885810.231 10760676.09 1291455.067 1673917.015 2039681.116 1805257.833 1535340.086 1172501.515 7128813.459 1836824.481 557160.5311 0 0 0 0 0 0 1346582.22 1179423.13 2532597.423 4092123.379 2084333.984 2933371.662 1922958.713 1697028.518 0 0 0 2929356.93 0 0 1910228.76 13760446.71 0 0 2401798.185 1833934.86 2158412.342 4526398.727 0 0 1488741.022 2305147.543 0 1420729.562 1182968.957 1157462.822 1917598.287 1701168.258 1266709.838 2080536.816 2609190.32 2159641.804 2069941.889 1387173.247 1391821.895 0 0 0 2139510.178 C15802 6-Deoxocastasterone M+H Unique InChIKey=VXBLCLVRWCLEOX-BFYSZXNBSA-N 451.382 26.7 3 451.5174_192 0 0 0 0 602360.6705 746106.551 0 188503.6981 686473.8597 991176.6622 1177005.223 709143.4794 675601.1774 852632.2105 324899.4423 879901.7234 546499.9773 0 663197.5731 479885.1983 958317.716 744126.6155 1068143.838 626789.2825 227951.8809 553386.8457 386049.9415 1095016.794 612451.0717 638526.9215 629925.8196 651790.3509 710346.5503 556646.2556 798952.4397 881972.6019 458551.5006 360398.0174 290046.4487 865629.3679 647631.7738 0 183310.822 0 162610.447 244814.26 0 1334153.228 0 0 933401.7431 956028.6813 928260.6321 0 513373.4107 255125.4251 490443.3932 228752.347 248026.5433 371294.0776 0 0 861263.9905 0 706792.4049 0 0 467680.0405 220499.6323 330407.6245 269168.4798 609103.6623 320804.594 309977.0023 595185.7862 776907.1324 311783.0894 221230.6813 311681.1027 440245.6089 341218.2184 259949.0519 644897.4048 470252.3246 554160.902 0 322725.7763 303821.786 621068.5212 546960.7538 488309.1623 558853.4442 416000.4236 173087.7568 983886.9052 979174.7724 0 0 305710.3046 275202.0465 735194.4274 841019.9839 489504.042 266733.2055 571576.1385 935107.4719 529428.4675 0 254162.3909 516436.2305 531403.1321 578974.5279 0 208893.8642 656675.4844 805871.4193 692956.6458 725263.6198 342182.5626 576078.5603 568200.8757 608640.3297 303671.9411 427567.7765 755539.2216 104028.4514 743662.4916 633798.272 0 163379.8638 283337.6338 335728.0037 1015749.063 404125.0426 0 656397.3845 669826.9684 182446.7968 59913.10712 628658.4732 457432.443 287450.8711 683493.481 294498.5285 198216.9255 473257.4585 0 360316.6272 486329.2029 407603.2199 0 0 477338.8909 422250.5039 0 0 0 334745.271 395942.0058 532443.3288 0 0 0 0 0 0 429521.868 461309.5781 403057.361 505000.3161 2235135.988 0 431466.8788 390206.4292 0 449825.8242 0 362655.8604 0 0 0 367682.6466 0 432564.6413 0 363498.7584 0 0 0 371093.8409 364347.0567 - - - - - 451.5174 192 4 451.842_54.3 1629368.064 1240656.479 0 1161469.657 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2388688.522 2591928.93 1138290.723 1271427.036 1391782.6 1353797.759 622779.272 553959.7178 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 479673.3565 0 0 0 0 190671.3788 433039.3359 0 0 0 1180866.073 0 192118.6742 1387898.047 0 0 0 0 0 1184802.24 3010441.79 448807.6673 882641.3734 1448600.961 958337.6362 803983.9985 1785838.4 780013.5899 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1215661.011 0 0 0 0 0 0 0 267711.4273 0 0 0 0 0 0 0 0 0 0 0 1106438.495 673632.4552 948757.3532 644360.6633 800273.6377 1009279.801 508810.0187 361261.6806 130043.4658 2655271.668 0 0 0 0 0 0 0 0 0 1720248.872 0 0 0 0 0 0 0 0 562637.0861 0 0 0 0 0 0 0 0 0 0 0 0 0 0 555091.2518 1844672.629 704304.1322 125242.6491 3212621.41 1691039.693 1370535.618 1389437.619 - - - - - 451.842 54.3 4 451.9525_73.6 0 829054.966 525972.2322 643525.0586 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1909016.619 0 0 0 0 0 0 0 0 0 0 0 3267992.29 0 0 0 0 410313.5791 494307.9294 1428672.94 1227330.912 0 210053.851 0 0 0 0 0 0 0 2601393.494 0 0 0 0 0 0 0 0 0 0 1334024.218 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286553.7434 148384.5688 1461367.559 1685201.529 230910.6117 0 0 0 0 0 0 1416151.725 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1500533.068 0 0 0 0 0 0 0 0 0 0 0 0 0 120042.396 123884.4497 1558550.258 1545189.002 544069.4955 417809.0346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1400418.299 0 0 0 0 0 0 0 0 0 0 0 401420.1621 0 1458772.929 0 - - - - - 451.9525 73.6 4 452.0283_71.4 688649.4825 449675.3179 1158951.321 1299620.073 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1200813.822 1354231.977 0 0 391757.1088 560721.4554 0 0 3780115.95 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278996.1874 453709.051 569757.7165 488331.4316 550989.3305 758324.9069 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 650478.595 644508.5826 361279.1675 506944.6685 826778.8901 899714.7066 0 0 0 0 0 0 0 0 0 4292367.923 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 872363.5376 880968.8487 566204.4247 1007239.707 C06950;C18468 Dicloxacillin;Imibenconazole M+H-H2O;M+ACN+H Multiple InChIKey=YFAGHNZHGGCZAX-JKIFEVAISA-N;NA 452.0283 71.4 4;4 452.1104_61 603659.9119 0 0 0 2171040.32 1878943.832 2934035.825 0 0 0 0 0 0 1208839.425 1650053.009 0 2218482.84 1501490.582 0 436579.8694 1690966.376 0 1720963.221 0 1856478.178 1843324.457 1148616.633 0 0 4474440.882 0 0 0 709951.4842 206663.9407 148432.1191 522869.118 753690.621 585864.3796 819154.4553 440719.9625 1037359.431 0 0 1746405.981 1797611.65 0 0 0 0 0 483233.5612 2232694.554 2423381.43 0 0 5365356.68 1242740.187 728796.1248 0 1365212.128 653694.9185 621663.3907 800474.0033 796385.8796 1009542.116 0 908087.3835 572131.9142 451194.296 1087060.481 971614.0838 2747795.355 2835893.198 922582.9064 577307.2949 1046207.099 916680.8306 750598.2132 2140774.752 613769.403 838497.3605 0 0 918480.8554 0 2630737.415 756100.421 1132547.009 1585741.627 1446024.297 1158172.293 2749032.407 2665160.723 828399.1471 650700.8608 0 0 365093.3446 391893.5687 2519433.113 2522048.286 5024146.654 780238.7268 953333.8147 1559136.028 2291466.338 1311289.522 4098223.36 2320812.571 864290.0766 600079.195 739825.7983 0 838744.2254 791781.4675 1047125.97 830752.7955 1573734.031 940808.129 2450038.34 2587505.264 1057513.181 1186875.45 757870.3848 1059929.359 1917463.183 1031003.735 703732.3108 0 810755.7856 861179.6398 935923.998 1088784.642 1185028.538 1007697.033 1253229.343 1303323.718 913243.8278 1964026.513 2335653.76 2268947.116 1077578.179 914345.2284 0 0 0 0 2930157.812 3431335.889 496977.803 1454920.522 2458125.124 1646388.205 2234663.878 1153891.562 815713.5951 645983.2163 1738040.654 0 1041579.906 419469.103 778060.7795 1200843.6 0 2030639.411 765892.475 3826233.18 3583975.876 1463895.338 1326944.922 815694.7107 2581466.625 400326.7185 1270830.573 593666.6564 2016142.929 1325335.026 722626.6058 1416639.799 816932.314 1288794.367 916371.5468 511945.7212 1171166.75 2756610.759 3089584.722 0 0 0 0 C02555;C08539;C17753 Luciferyl sulfate;Betanidin;(2S)-4-2-(2S)-2-Carboxy-23-dihydro-56-dihydroxy-1H-indol-1-ylethenyl-23-dihydro-26-pyridinedicarboxylic acid;Dopaxanthin quinone M+H-2H2O;M+ACN+Na;M+ACN+Na Multiple NA;InChIKey=XHJKHSXHWJCBLX-UHFFFAOYNA-N;NA 452.1104 61 4;4;4 452.1675_40 0 0 0 0 0 0 0 0 0 0 0 2972556.061 0 0 0 0 0 0 11500770.71 0 0 4131043.029 0 2228186.753 0 0 0 3095754.428 2507494.458 0 2107938.038 922728.7171 1551928.977 922887.2458 10841229.69 0 0 0 0 0 1311112.091 0 3007865.058 0 0 0 0 0 0 0 0 0 0 0 4098886.953 0 0 0 0 0 0 0 0 0 0 0 1935782.982 0 0 0 8710299.014 0 0 0 0 2978064.861 0 0 0 0 0 0 8314983.855 0 0 0 0 0 0 1520404.005 0 0 0 0 0 0 0 0 0 0 0 0 3450889.349 0 14814874.64 2326219.152 5888522.417 1366821.655 1779487.296 0 0 2549210.418 0 2323934.894 0 0 0 1306422.285 0 0 0 0 2168879.626 0 0 0 2509324.733 0 1820580.387 0 0 4179308.006 0 0 0 1083998.086 2927822.023 0 1631005.039 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10226796.74 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1526532.758 0 0 0 0 0 0 C14524 Flucythrinate M+H Unique NA 452.1675 40 3 452.277_37.2 3957833.966 3586027.167 5042072.878 1663065.238 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1636441.784 0 0 0 0 0 16037370.26 0 0 0 0 0 6621105.743 0 0 0 0 0 0 0 0 0 0 1748879.708 1840291.68 2832596.851 5260096.117 2462565.248 3187451.941 0 0 0 0 0 0 0 0 0 0 2378263.667 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1978074.779 1402841.502 4140747.551 3515012.375 2200833.742 10151032.49 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1700420.438 0 0 0 2142566.536 2609149.972 2890382.894 2805618.161 10061077.35 2101115.897 0 0 0 0 638380.1984 0 0 0 4210053.562 7501508.101 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2267693.546 4690499.743 2880045.986 3326984.387 C20586 Terpendole G M+H Unique NA 452.277 37.2 3 452.322_11 1716406.851 2281098.206 1590001.517 2654485.066 429381.9539 444199.2363 418801.4544 437213.8914 444086.9513 434988.562 398550.7016 427940.8366 431192.7712 554802.4391 686986.5 772630.1122 750389.5483 711298.6063 595604.3895 529029.6102 503252.7075 428712.5727 455412.1979 455812.7062 430028.4197 455735.0489 446366.2591 596117.1828 707657.1118 567938.7575 696272.2855 636289.7265 562191.3477 539353.2038 533401.5933 521780.2303 414343.6662 460396.7831 489922.1183 473550.9245 501680.7185 622028.7765 707096.7056 732174.1827 715620.685 593368.6208 2599813.762 861210.4463 5755648.7 5165001.172 1279466.626 2406973.776 485348.246 469186.6193 637383.1934 748199.9519 812852.8175 722985.9141 691984.1833 660184.9756 576034.3214 613703.5133 494819.2203 551150.5707 835720.8067 609444.5673 508564.1027 492969.1635 457476.9491 372158.8813 380290.3786 324193.5583 411334.7512 419709.0076 355104.0206 339303.7273 605100.3376 783911.7344 784982.6427 812435.0024 865082.3233 844108.529 800356.8918 686007.2205 563440.0202 421689.2342 461116.0924 443455.2688 406420.0935 422162.0348 383708.4577 340789.8323 345650.2526 475713.0632 1764408.565 1110840.641 5074649.872 4315057.928 1865874.706 2100924.937 440021.8395 435966.0499 427181.3882 399930.8945 408264.0301 415127.6021 417736.2642 470114.7045 505778.7296 757884.1242 788492.0843 838111.8211 841775.914 835677.9734 919530.0327 908627.0307 754185.4422 589515.3366 516240.0212 499276.9395 507697.4822 502561.0213 458260.9735 484355.074 390256.7356 444960.115 477510.1987 689099.7649 769101.6987 817085.0036 793379.8787 696481.2365 630962.7298 550216.6659 530765.9833 492466.1857 488178.5566 497101.5742 423314.903 462999.6614 529862.4635 752826.1895 1356642.908 813103.5336 4403453.294 3479133.314 2699212.196 2044168.206 483805.6816 435201.9475 414870.9738 406838.9087 403861.4175 422951.2325 411125.0977 466866.9368 614284.1447 678128.6424 680008.1986 570990.5471 472770.3315 485930.2792 0 0 0 375448.488 410868.1775 405279.3998 429370.504 571543.0782 677340.2334 722747.9075 628255.5801 559881.2094 505809.5214 443369.7696 469859.3612 424884.0733 643435.9319 356087.4983 416185.7807 420063.0016 565781.2102 655314.6725 684949.4153 678765.6823 576218.2112 1576967.833 1160080.715 5258789.949 1367354.897 - - - - - 452.322 11 4 452.6064_59 0 6063826.103 4669810.703 5251451.694 0 0 0 0 0 0 0 0 0 0 0 0 7868129.233 0 0 0 17680664.41 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1190349.524 0 0 0 0 14183864.07 0 0 0 0 6083115.544 6769958.046 8413775.003 12412890.67 4421256.613 5986414.906 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4688563.238 5189235.67 20175185.21 17218872.14 6881139.821 5524011.296 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1055892.958 0 0 0 0 1641563.085 0 0 0 0 976590.0806 0 0 0 0 0 0 0 5251422.746 4422783.038 19190968.38 20022450.13 5081828.241 5225537.771 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1125521.901 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1249985.089 0 0 4538944.045 4190042.986 19673934 5194666.056 - - - - - 452.6064 59 4 452.6605_55.3 2155682.856 8216121.944 6377990.241 6260160.339 4719435.439 4928784.853 2521293.275 3170953.557 3405547.73 4856932.748 4084876.432 3717146.841 3679898.342 3526678.752 3802028.625 5575572.344 3376904.724 3122205.484 4285474.204 2835755.977 3332869.195 6032250.682 2623647.327 3834423.949 5461887.473 4970365.275 2762465.242 3377086.36 5153798.324 4470881.064 3516333.525 3832919.342 3109066.98 4289743.567 4550029.096 2849817.117 2487757.535 4470427.369 3273191.163 3841608.687 4351749.219 4669047.911 5571200.466 4746119.616 5230555.123 5428393.922 6828046.098 6648315.424 9109933.968 9234175.763 6591670.716 6728378.186 3109697.428 3025152.884 2856854.004 3598518.616 4371147.216 4213435.345 4469814.204 2576141.905 4473479.061 4858222.392 5465480.622 4245810.13 3308651.609 3897279.676 3061996.802 4480136.337 4232441.72 4101285.396 3669812.517 3998100.441 2797246.409 2696617.167 3352358.995 5329013.51 5069163.527 3158997.762 3962256.34 3813270.914 4183753.133 4037367.835 3340780.81 4796092.645 4417883.597 5122426.152 3910574.13 3935968.081 3705142.34 3091690.268 3743628.168 3627153.783 4195185.817 3921574.732 7176018.963 7019240.79 8534548.893 7532971.548 5326954.007 6100366.836 2562842.994 2367217.412 4317850.022 3525722.961 3605879.236 3959806.83 2957136.485 5754836.757 0 0 4821941.757 3063547.604 5451803.961 0 3649756.695 4578015.414 3739873.726 3855084.187 4744685.426 4060684.683 2327950.31 2272580.96 3092097.357 3685377.031 4139299.851 4636754.539 3787018.258 4992844.228 8443954.84 4081600.096 4839160.35 3475253.324 4301869.021 2790120.682 5443429.181 3960656.751 3613587.959 4313930.252 5651072.121 3809105.056 2965656.841 3509964.91 6311297.789 6849369.243 7478707.375 0 5704720.976 6477105.366 2587427.231 2612550.478 4357259.006 2582843.373 4115242.838 3518161.457 3971540.835 3776032.278 3675487.672 4248361.127 3574593.536 3935752.902 3908855.863 5498150.971 4685703.327 3933173.945 5020305.568 4334275.107 4672399.292 2626802.561 2830629.64 4433735.701 4003495.081 4412146.882 3043659.185 3261085.51 4910448.508 8346619.396 4030817.73 3169489.658 9173363.15 4013915.502 3246665.074 3783837.641 3874237.807 4248918.484 4498961.676 3342564.925 3085707.94 6858319.133 7485552.796 6761558.28 4406089.84 - - - - - 452.6605 55.3 4 452.7361_70.5 0 4910420.442 3670193.44 3415868.697 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4417261.037 4461160.633 5529345.955 3267530.334 1927562.164 4822853.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4342765.57 4501838.199 1678340.551 2474587.504 5528129.994 3011141.325 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2191952.252 2750070.062 3694869.742 4991174.509 3338942.746 5727666.775 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3103371.054 3679232.19 3956070.313 0 - - - - - 452.7361 70.5 4 452.7513_55.1 12987571.7 10909761.54 10927858.79 11676211.73 18857592.78 18909075.8 23918032.25 21293127.96 21899980.56 22886330.91 23515319.51 23252134.69 19065623.23 22595106.18 22538967.03 20043291.71 23245841.8 23355909.43 26530575.07 22487759.07 19930306.22 24010360.82 18696904.45 24842613.32 18723984.96 19491014.47 22362109.14 18928859.61 23436551.34 23286767.62 25677781.13 23190873.98 20774177.48 24966124.91 24666348.07 19264092.67 21138990.45 22885280.14 23188639.82 22193724.35 23896345.82 22440497.54 22158481.65 23684130.37 19197095.87 20947322.14 13183273.04 13387774.27 10114273.97 10595880.23 13322980.66 13399673.22 20887873.36 20288491.23 23809703.66 22028090.08 22823650.94 21768137.6 24080591.61 21844074.57 24680277.73 24509785.08 25109773.68 31626414.01 20364997.47 22791845.43 20757545.19 21311024.85 22043202.76 21932007.8 21677273.97 21331197.07 18383720.32 18784220.17 22210575.66 21127195.37 22969587.56 21012365.23 22486467.79 22790070.5 21150088.98 23675329.55 22031504.45 23171927.76 21777400.97 21616101.53 21358510.79 21178919.02 21613737.06 21815764.19 22231384.9 20993004.86 18285559.41 18829806.25 12186377.34 11575146.56 11605450.87 11110469.29 11079789.97 11549170.88 18698590.56 18543517.75 24351019.51 24596051.78 21773200.32 23385332.38 24945540.55 26951430.33 25994157.25 16851260.47 21694315.46 20662341.15 25862934.47 22478145.84 21596217.04 23307967.48 23296110.55 20881943.48 24567382.34 22756372.8 18108881.99 18502502.52 24474262.71 22860497.39 20388404.53 20335869.13 23571558.12 21792830.33 22111415.28 19696153.37 22642322.52 21287336.05 24256721.53 23886525.57 21585131.7 22218985.52 20592015.5 21255424.34 21346728.11 22496029.63 18774043.98 19179214.8 11191177.98 11587409.16 10712854.3 10015940.03 12951366.7 10882032.84 18782775.37 19617568.82 23448779.31 25493150.64 22308337.1 24752777.59 21486782.14 21468944.98 23357122.43 21360302.06 20599582.14 23611491.22 20973359.75 21370227.64 20101848.06 20971195.05 22278654.21 21112197.46 24392596.62 18747594.4 19083357.59 22332474.39 22014342.06 24816539.58 21203369.09 21272646.55 21877444.57 24973933.07 21728054.61 24175384.57 31388302.38 21895252.76 22402000.66 21750777.88 21635701.92 22138866.47 21564951.33 19584984.87 19838882.71 12752642.41 12897714.96 10657883.57 17166978.11 C18960 Isobenzan;Telodrin M+2Na-H Unique NA 452.7513 55.1 4 452.8329_64.3 0 3703664.397 4625587.51 5128549.934 1574028.315 1181383.972 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 955436.9521 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2655338.473 3195173.724 6503592.507 4360333.641 1538995.275 1565975.29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1152098.322 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3013830.371 2000379.214 6371481.315 4385396.111 1761031.51 811928.4129 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1061953.429 1502897.398 7437949.04 4571340.85 2805091.337 1688684.605 3491424.85 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 985480.0635 1910293.293 5440715.797 0 - - - - - 452.8329 64.3 4 452.8553_64.6 3702591.906 0 3063115.915 3577262.698 7124949.594 7715599.169 18041725.55 8696342.114 5591214.492 8179220.38 9340508.845 8259608.256 5246034.128 7094841.954 7497707.057 7728928.624 5833228.217 4208615.853 7126235.525 8158515.531 5660298.489 7749275.347 4727702.35 6912251.627 6465189.253 6083407.398 5285620.964 7543198.576 6485511.546 6059415.601 4946472.627 3755621.77 4975306.03 5523380.823 7166111.359 4026879.002 4444684.353 5037575.732 6549985.109 5914641.095 4781680.289 6026208.653 6713782.331 7540493.649 6941452.513 6377046.545 4621168.585 4356676.267 1798847.409 0 1947065.668 2147939.586 5115697.712 4126817.929 8846727.176 6619204.992 7135376.89 7212522.739 7117274.517 7056505.88 6803362.835 6463366.962 5931524.016 4765141.68 7827548.874 5193203.633 5542266.84 8898935.085 6318970.713 7570582.423 5509455.536 8887684.186 4135338.167 2637428.138 7344814.91 11613160.69 7772945.793 4981216.675 5019466.644 7855088.775 5709797.783 7958624.901 6251112.964 9284119.648 7010081.282 7593565.279 9595080.385 7967876.368 9034488.141 7225748.968 5464700.666 6565964.108 5243024.564 5632250.89 1179474.922 1823192.51 0 0 3427523.425 4027360.391 4073189.304 4113860.329 8583564.194 5512515.913 5044696.821 7009836.033 7924442.36 5365982.981 5927619.974 3639236.074 3411634.103 6566670.235 7677387.136 5827303.697 5227312.639 5969298.179 5942118.562 7295848.568 5847047.547 7550611.732 3919273.085 4350091.72 5561552.001 5588545.982 8327136.169 6633135.167 7837213.278 8632180.717 7504515.113 8666522.811 7038848.561 6118218.976 6762809.283 4882103.447 6948741.424 19883452.92 6673875.979 6476292.32 6883221.979 5590854.009 5671448.211 5208435.834 2681552.434 2573523.471 0 0 1232325.594 2607286.539 2279517.275 2290958 8100415.728 2762987.684 5513735.894 5189472.557 7637056.876 7514993.088 5564721.25 3369646.522 6433270.673 6118605.337 8280690.038 9781209.08 6103668.718 6487620.451 6270140.026 7207578.262 6474878.204 1733542.114 2077048.446 6395663.277 8352931.656 7399607.984 5628916.134 11441881.9 10318432.63 7307856.731 8235315.748 5004888.176 8961240.761 8806789.659 9459186.58 6660103.578 6852391.493 7883502.377 7523204.559 6025812.866 5630941.545 3952670.454 3380206.541 0 5805359.796 - - - - - 452.8553 64.6 4 452.9316_64.2 1715504.743 1769380.731 828336.725 1646710.304 6707581.116 6363364.967 3448933.681 4504505.104 5697064.362 6949974.378 3060853.243 1479818.054 4543017.339 7209050.954 5511156.951 6850450.331 5359038.366 5353186.393 4089413.829 3824096.99 6313126.882 9300770.543 5048718.469 5673280.183 5686142.1 5984624.22 3658427.526 1860612.783 6900303.726 0 6510111.692 5336137.894 5591071.998 6075632.869 8663850.43 0 6664539.319 5840723.363 5339000.565 7487696.92 6566128.833 7534052.395 7555336.388 8021266.189 6475242.913 6792752.496 1829525.19 1776132.765 774059.5423 1121422.98 5727132.89 3508759.371 4908374.534 4694304.348 6789784.738 5262513.893 4681866.057 4228760.849 6516114.622 2206440.119 3195050.11 6508458.213 9202443.004 9705449.806 7700552.02 4466294.058 4444674.568 6461609.116 4449624.21 4778355.627 5902516.22 6269183.585 4758410.087 5232766.444 6120369.387 5733575.229 4574302.157 2250518.627 5775116.918 4993228.141 4922732.944 6918452.449 6792235.489 5032445.263 8868483.318 3569090.881 6931491.758 6157595.274 5346471.08 5912140.159 7374727.587 5726986.647 6152566.129 4282261.984 2465964.077 1309545.474 899704.774 414528.8033 2338621.171 788309.5699 6654177.73 5804644.589 6662346.132 5849524.321 4961777.571 7157746.805 4994961.744 6997876.177 9069954.2 2789416.455 5022246.144 4169541.269 8555819.366 5939209.891 5684092.625 5543146.742 4624078.537 6708747.868 5530162.895 6018380.86 3873333.233 4075774.507 6261756.09 4823377.835 5753939.981 6241411.655 5787927.953 5486796.809 6040040.665 4570126.964 7025154.558 5646359.827 4384620.662 5716813.71 6287836.796 5321314.291 5246352.573 5649655.274 8939818.826 6597834.15 6917824.505 5460316.209 619784.0467 1804951.888 813682.7713 251500.5391 0 0 4888860.976 4520248.338 6442837.491 5815026.879 4810072.402 4561538.033 5848893.151 5776493.454 6167822.268 0 3213507.162 4563147.633 8713354.195 7530439.112 6078194.169 7955479.772 0 7001909.215 6508208.255 5087847.506 4043662.798 7295632.778 5550565.718 6259450.33 4050239.117 5986005.671 6981534.698 6720845.436 7244766.991 6202735.984 6034486.463 6288615.054 5809854.49 7804672.062 6479992.438 5699492.637 5599071.445 3711863.239 5983763.924 616392.1795 1141330.569 0 2895204.517 - - - - - 452.9316 64.2 4 452.9594_70.5 1013126.827 0 0 0 3219953.495 2687902.662 1432867.79 0 1625545.526 1843675.774 1371243.361 4271035.794 4089338.1 1272061.05 2653131.854 1905312.99 2946921.352 2940837.706 1923603.302 1673839.474 2485833.603 2994728.857 5155438.371 7107271.489 5762832.796 6117624.324 5756589.975 4853202.169 3617943.69 7040681.509 5003005.983 5452290.219 5018161.928 5676607.425 8402879.819 6899381.272 5396039.207 6809058.409 4932879.829 7976376.445 7586003.427 8090274.026 2549215.855 5593740.209 7328869.597 6566399.739 0 0 0 0 0 0 2080036.902 1948471.399 2156846.171 724853.5851 1238416.474 3572342.277 3062035.277 5924843.35 726008.4322 3699990.136 2346075.184 4325983.411 2869912.374 3877219.993 2353207.115 2802789.987 4960870.718 9869083.718 4232703.945 11397068.1 3973978.191 3988915.74 4660736.227 5003446.556 4575280.439 5173419.032 4780842.912 5254007.434 6649821.958 6303526.475 4485779.623 8905781.226 3878946.298 7110791.732 6297694.996 4765254.572 4728303.332 6538876.974 4345118.528 5271819.363 5357106.487 6071463.146 0 0 0 0 0 0 2013032.312 2858076.485 877139.6817 2001459.792 4170623.308 2291657.722 3109604.033 4797411.587 2688113.044 8187516.238 5233694.243 1002367.308 5781371.152 1871104.709 5962576.395 3293579.186 5096850.829 4706523.397 4113773.18 5599641.048 4058954.772 4594991.437 4458483.256 5675451.628 3883339.766 3927209.843 7038947.94 6341854.286 5642128.428 4773109.972 6934103.345 4502798.055 7442827.689 5543025.697 8453620.992 6451754.475 5040001.077 5250466.458 8573470.96 7128741.636 6607226.87 5519567.622 0 0 0 918440.7979 962226.5016 1027289.015 3061121.313 3592327.948 2971715.496 3002037.354 1697867.014 4320329.659 4542286.14 4731861.946 6853265.344 1778196.032 3715157.258 4720441.814 7941450.051 5851986.528 6096582.91 0 8302076.005 5617010.392 3095137.575 4921666.167 5134981.719 6195477.659 4529973.309 3076360.384 2948234.374 5477440.206 5022344.773 8102438.843 5684510.873 4490098.094 6664033.547 6089329.116 5239968.459 5901251.725 7276581.502 5493129.633 7903203.641 5420166.304 6175477.015 1371508.547 994909.5726 791950.0664 1418861.039 - - - - - 452.9594 70.5 4 453.1129_61 5629365.519 171882.3824 254361.043 170845.1895 15365012.12 17675900.83 0 3952020.705 6516253.357 5139970.328 4884465.514 3608014.503 5388022.764 7392903.706 5197244.033 5063677.526 7388167.171 5718153.411 5301937.598 0 4520331.909 8507794.863 14996641.62 7935937.406 0 17267602.2 7737127.962 5114059.155 6227230.47 6146802.832 7563204.589 6914677.039 8701703.822 7447133.667 4942563.891 7578692.598 9019372.989 8954791.593 7370845.169 8067864.817 6722212.28 11037605.25 6421517.335 6336156.012 16020496.51 15901190.64 805219.6988 251216.2643 0 1934743.62 3773596.086 6718657.939 19764275.05 13395208.32 4600817.465 2585860.835 4451740.059 4518590.368 3264914.198 5550617.56 5170614.831 5566191.793 5370871.553 5790410.77 6033136.378 1252610.043 3249103.959 8770521.076 6615161.052 5378425.878 3970408.054 3902106.72 1199118.871 1111685.367 5819554.795 5545930.651 6950399.107 6152462.428 8178342.087 7057879.17 6776456.126 4085144.667 9786410.619 7738737.387 9791275.336 6534844.494 7579330.716 5593874.797 8128826.593 10521842.21 13634093.21 6905478.761 17012792.14 7363660.429 7906949.821 8702565.36 2385282.417 309068.0531 2919065.058 3232863.166 18158795.62 17870494.63 4050678.201 3738675.755 0 8414125.232 6055820.466 7102946.392 4007978.813 5230392.502 6762785.463 4508796.982 6504606.997 4991613.577 6662393.773 5988811.303 6856707.521 6109577.761 6467329.897 4784910.941 17963761.91 18499701.84 7957034.634 9158501.755 0 6424252.427 7360418.181 8301491.905 4097094.135 4612406.439 6000702.016 7881210.406 6445049.633 9421104.802 6735505.198 6554429.588 5719819.641 11026187.05 7335300.645 15011816.92 14144781.87 16618572.47 3126951.123 2957815.56 0 201951.2016 821612.8931 844513.4934 8077886.924 15345519.66 3863649.702 6566302.888 7171846.691 9453976.162 9622798.358 7377569.889 9291057.936 5343240.431 6982019.379 4540018.959 6482260.233 5792193.467 7784415.183 10460124.07 3955124.258 8433699.271 8470736.256 13122048.14 16335755.4 9178523.517 13864078.13 10437244.18 10913779.56 3938707.372 9379871.414 7707316.426 11555863.77 8728882.424 4814890.086 5557297.994 8306361.126 9935310.776 9241780.643 7687731.667 0 10978701.64 9337548.377 892573.8876 931167.5087 191906.0169 5304522.516 C06825;C07601;C09279;C10509;C16855 Amlodipine;Ginkgolide A;Nodakenin;Ononin;Formononetin 7-O-glucoside;Gonyautoxin 1 M+2Na-H;M+2Na-H;M+2Na-H;M+Na;M+ACN+H Multiple InChIKey=HTIQEAQVCYTUBX-UHFFFAOYSA-N;InChIKey=FPUXKXIZEIDQKW-UHFFFAOYSA-N;NA;InChIKey=MGJLSBDCWOSMHL-UHFFFAOYNA-N;InChIKey=CETRDCWBMBILAL-UHFFFAOYNA-N 453.1129 61 4;4;4;4;4 453.1437_82.6 0 0 3274970.968 0 0 0 0 0 1251348.918 1192138.889 1004965.926 4210806.56 3232002.61 926066.2009 796025.9892 1179312.977 1283327.856 0 0 0 653384.2136 1100907.914 1433560.95 881008.0838 0 0 847743.6326 943143.7749 1433630.963 0 1182911.075 5004022.294 1434283.613 1011458.941 0 7488528.496 2213152.005 1612869.236 0 5357811.57 4323981.674 2275950.696 5106682.559 1046836.591 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 697185.9884 0 0 0 0 0 0 0 618736.5892 0 2992493.963 0 0 0 0 3537698.48 3047022.294 5332842.121 0 0 591995.7212 389503.4011 0 431851.3442 1136019.118 330484.8083 4999094.774 572437.7909 3895445.694 0 901903.8481 0 3311724.366 0 0 0 0 0 0 0 0 0 0 104660.7322 4125191.889 8477125.335 0 3120586.131 0 4230286.921 0 1515906.097 0 707141.3521 588671.2967 420114.5913 0 431841.4781 256996.4914 663127.1628 2408855.648 0 0 365518.7633 323541.4524 6230168.633 784075.5653 310708.6264 4604702.536 5674183.952 3351713.447 3218877.898 959026.3834 4522548.184 0 5598413.885 1832163.142 1869581.005 4882841.34 244745.3607 0 0 0 0 0 0 0 0 0 0 0 5410034.354 0 0 0 130126.6674 4696527.073 0 8015049.35 168615.7147 327597.7805 3950039.347 1851104.043 125934.1804 0 5343945.549 4906249.866 1946130.11 0 0 1845047.889 940159.4827 585609.4794 0 3559316.237 2253946.009 4399112.174 3825840.931 1701748.304 6636295.211 6791115.567 6524558.022 3244043.269 377200.7272 3459649.12 5041374.461 0 0 0 0 0 0 C09797;C12201;C13416 Plumieride;(-)-6-Acetonyldihydrosanguinarine;6-Acetonyl-56-dihydrosanguinarine;(-)-8-Acetonyldihydrosanguinarine;Sodium equilin sulfate M+H-H2O;M+ACN+Na;M+2ACN+H Multiple NA;InChIKey=ONEHMWWDDDSJBB-UHFFFAOYNA-N;NA 453.1437 82.6 4;4;4 453.1663_39.5 6231064.68 5121535.931 2604866.556 2491253.224 12975470.98 13654601.61 15381918.85 17449021.89 14979304.13 21245751.19 20527227.7 11879626.76 20185236.04 17150441.7 13786461.73 17685766.66 14411176.26 17377188.65 23686513.41 17166359.73 17232048.94 10976978.15 15791083.79 12225227.41 16921196.47 10645167.4 11165038.5 38776897.07 15920670.43 6830256.715 20053149.88 22635155.34 23813567.47 21192128.2 17444807.34 10330133.19 6891588.987 26446005.95 30829910.16 14313326.73 9217411.999 14131055.07 9369027.394 14463846.97 13450415.94 9882441.554 2986401.599 2532827.503 4637860.552 9155838.312 0 0 13661915.32 11089061.12 17909716.15 18514717.11 10391742.21 12246804.93 14335429.08 8811420.851 12973521.89 9156038.429 6527871.51 19835242.33 11243918.02 23896596.95 16574028.63 23732204.96 12814280.52 11248165.61 26130700.6 9911604.748 31477753.37 31395792.58 10818487.15 16863753.39 9241417.801 22603265.78 9966669.158 13896268.35 16327459.93 23913780.86 9039074.37 4999975.244 11809016.11 20541772.06 9007864.854 19941581.63 15698258.2 15459630.59 11871856.19 17182277.37 14597184.37 22293214.99 0 0 10559183.39 8540981.599 4507023.541 3589471.542 9416347.08 8274414.322 13289027.44 20791947.02 17879351.45 24852564.99 16984376.12 13544334.84 3072063.797 13745586.69 12544591.73 17472692.87 13584626.4 13148073.23 25419687.33 22039723.79 15321566.51 11013739.57 26955549.32 18153698.35 15570110.82 10236006.63 23399348.65 21648705.25 18478949.51 16863075.55 27565132.01 22124785.79 13314559.77 16006872.55 12759950.26 29247556.25 14903887.26 17785298.27 10925643.49 17383301.65 23458565.08 17999214.78 18914099.28 13462537.76 11254383.66 7702947.239 4992383.829 1612206.954 10204734.11 8985139.191 3602387.403 3956981.761 27125380.67 12158775.98 16914593.37 14007919.52 19664829.11 20569430.02 12428911.29 17004825.81 7890513.737 5175808.013 28481658.41 18224551.42 21065836.51 14732686.04 4268500.928 6848633.754 0 21503988.33 10888164.8 15300188.23 18906866.36 13346907.15 24449779.3 18898985.48 16858023.95 8330001.12 19173339.81 9578258.21 15637203.47 16772597.27 24465961.07 23481939.67 14523018.24 14262906.55 21247698.96 17184949.11 25566376.33 8834278.365 16647349.62 3429454.917 3123491.147 6210534.258 14912277.3 C09319;C09724;C10386;C10887;C11725;C15027;C18412;C19173;C19342;C20452 Abyssinone V;Lonchocarpol A;Senegalensin;68-Diprenylnaringenin;Senaetnine;Styraxin;Avizafone;LDZ;22-Dimethyl-34-bis(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate;Silafluofen;Cyclopentacdpyrene;Benzoghifluoranthene;213-Benzofluoranthene;Norsolorinic acid;Norsolorinate;2-Hexanoyl-1368-tetrahydroxy-910-anthraquinone M+2Na-H;M+2Na-H;M+ACN+Na;M+2ACN+H;M+Na;M+Na;M+2Na-H;2M+H;2M+H;M+2ACN+H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 453.1663 39.5 4;4;4;4;4;4;4;4;4;4 453.2814_19 0 0 0 0 0 0 0 0 0 0 398267.4624 0 0 0 0 0 0 0 0 0 0 0 0 1092208.378 0 0 793535.653 799599.3695 0 59756513.83 0 0 0 0 0 48896273.13 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1822464.812 0 0 0 2155321.515 0 0 0 1093635.036 0 0 0 0 4233818.364 0 5382050.13 2869959.344 0 0 0 0 0 8806168.348 0 0 2023561.344 966637.9344 0 0 0 0 2320589.615 0 0 0 2666091.916 0 1179470.14 0 2555637.942 1838515.119 4122179.008 0 0 5912343.707 0 0 0 0 2538488.205 3680047.855 0 0 0 0 0 0 0 0 0 0 0 0 734345.4122 0 0 0 0 57284.48638 0 91275.97908 191480.4461 0 0 0 0 0 0 0 0 0 0 0 62475.88984 0 13503311.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40460981.98 49580613.32 0 0 0 0 1281973.667 0 0 987107.1952 647824.0126 0 0 0 0 0 0 489280.2928 0 0 1307391.631 0 0 0 0 0 0 148448.902 0 0 0 0 0 0 5671102.759 C08094;C17710;C17991 Rimantadine hydrochloride;Sannamycin A;Istamycin A;Istamycin B 2M+Na;M+ACN+Na;M+ACN+Na Multiple NA;NA;NA 453.2814 19 4;4;4 453.3039_22.3 0 0 0 0 363600.5582 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398543.4873 0 0 0 0 0 0 0 0 230601.4395 349528.6134 0 0 0 0 0 0 0 0 0 0 0 0 0 374516.5718 0 0 0 0 0 0 0 0 0 0 748709.3514 0 0 0 0 1685788.338 683766.0067 0 0 369465.3514 0 0 902336.0987 0 0 456392.2266 0 0 0 0 0 678939.5705 0 0 23668.15863 0 0 0 0 0 0 0 0 0 0 0 0 414190.9815 428870.6795 0 0 357746.8182 441200.4889 1163642.697 0 257483.8515 0 459427.0366 0 0 0 0 0 0 0 0 0 275443.0254 0 0 0 372317.8346 0 0 0 0 0 435802.7591 693826.4937 0 0 0 350748.871 0 0 419355.3692 0 0 0 0 0 0 0 0 0 315016.7261 0 0 0 1661086.363 0 0 0 119486.0074 0 0 0 0 0 0 0 0 0 0 0 0 217500.5271 1760312.087 0 1000991.603 376257.2665 0 0 0 0 0 1488311.517 0 0 0 0 0 0 0 0 0 - - - - - 453.3039 22.3 4 453.3237_20.3 0 0 0 0 1580113.46 1472038.966 0 2497995.417 1028444.3 0 2262798.009 979325.5952 3035568.768 785499.704 1823815.824 1145347.696 0 992797.0753 1962683.165 0 824035.7629 1026239.984 0 3186471.263 1051265.95 1308840.115 0 4452172.588 0 128745538.1 3079987.261 0 0 682967.7978 1566238.537 0 1357927.305 0 242987.3686 728804.1616 691584.3324 849103.4648 0 0 1057704.857 1638300.691 0 0 0 0 0 0 6050021.568 5082909.772 7594000.832 3532970.333 1247665.042 3601724.565 3052411.303 2676010.216 3507134.686 0 3529402.915 0 718075.239 6587552.676 0 1365792.575 5114477.571 0 10023522.99 8187769.609 7439646.338 6426329.867 2325536.577 7521090.865 0 0 2446921.574 0 4264350.233 4316517.057 11240676.83 0 3018715.294 4189995.136 2650682.931 3267438.554 4005363.984 0 0 3406071.336 5966646.253 6986558.598 0 0 0 0 0 0 5216404.886 4416579.332 6194082.4 7851490.647 0 0 10029960.46 12115461.08 14933427.71 4205303.494 1212093.173 0 0 1275701.076 0 2280431.107 0 0 2091776.991 6431065.661 5137871.457 5928433.741 2607402.682 5228387.414 5389354.783 1213126.438 3123583.324 0 0 1095499.826 0 0 10141225.4 8587111.946 1051715.109 0 4059961.947 0 7790689.208 3344060.771 5603641.448 4133681.401 0 0 0 0 0 0 431342.101 471290.6667 463616.0134 0 0 0 161358.3614 0 0 0 502658.8725 0 0 0 41277830.26 0 104738692.5 436955.2774 617341.0605 489327.299 446122.0474 944950.0577 0 458617.9219 0 0 234769.1595 1308958.849 0 1911849.599 0 0 858406.7726 1160968.738 692579.0299 0 0 436395.0447 368890.1974 0 0 0 0 C20525 3-Geranylgeranylindole;3-(Geranylgeranyl)indole M+ACN+Na Unique NA 453.3237 20.3 4 453.3423_13.1 0 0 0 0 4651588.522 4155986.407 0 0 0 0 0 0 0 0 0 2830355.682 0 0 0 0 0 0 0 0 4486143.995 3801345.144 0 0 0 0 0 0 0 0 0 51679475.05 0 0 0 0 0 0 0 0 3262167.413 3884529.351 0 0 0 0 0 0 15571528.14 12782504.27 0 0 0 0 2185739.901 56892.10692 0 101290.9896 11348.04763 0 0 1623666.375 17394.47081 0 0 43569.15455 5923021.189 0 14224692.63 10855261.44 0 204359.6285 0 89784.42982 0 0 0 0 0 0 172615.222 2814404.445 0 0 0 0 207565.0273 1039249.119 11297073.16 12138807.22 0 0 211696.4302 0 0 0 13785549.33 12109963.35 0 0 0 0 0 0 13074534.96 0 0 0 0 0 0 0 0 0 0 13367681.59 8811139.104 10685568.34 0 0 0 0 0 0 0 0 0 0 0 9237552.919 0 0 0 0 0 0 10072740.6 7356324.75 0 0 0 146256.8371 225613.0714 183946.1151 1118738.822 991757.0035 218919.1892 177175.6402 220251.4057 204019.2512 219718.6255 223229.4784 9705579.735 24890642.06 200034.8355 211847.6626 231447.236 220555.4715 0 69077121.09 0 394191.9907 210569.6993 1164592.491 1379250.956 206049.4894 257615.342 219570.759 210492.2202 221847.9732 219073.6157 215373.4086 335052.6811 1341576.04 583778.5833 614400.2352 422020.1369 608505.612 441368.1246 217811.432 198590.7442 1401619.214 1066439.133 223214.0535 166675.5268 237942.1899 226884.2973 C10821;C16144;C16889 Solanocapsine;44-Diapophytoene;Dehydrosqualene;15-cis-44-Diapophytoene;Pahutoxin M+Na;M+2Na-H;M+NH4 Multiple NA;NA;NA 453.3423 13.1 4;4;4 453.8226_56.4 958700.7359 1936427.747 724760.1532 0 0 251135.4085 0 1659927.054 0 0 0 0 378554.7419 0 5299928.061 153763.4797 0 0 0 0 0 0 244151.7574 372508.2676 0 108759.793 954874.6287 4716723.101 0 9304661.51 1446757.638 0 0 122148.7303 0 6642971.06 0 838146.0592 2527609.451 0 570527.2925 0 0 0 65944.17273 42262.44033 2736156.67 762209.5941 147582.7747 536609.767 0 0 968491.6367 459322.8036 0 0 0 0 0 692567.9796 0 552097.8415 0 3789032.184 0 412864.0494 0 499618.504 2923127.117 784639.0687 532053.7761 424709.1188 422500.291 472148.6257 1137097.85 8255982.015 0 0 0 0 0 0 0 478599.8223 487346.2896 1018435.318 1144675.471 0 0 822731.4106 0 4906639.573 486924.7474 610520.1239 0 0 517901.2967 0 0 4274716.53 0 175465.1868 969305.8764 152628.4927 514407.6598 4206904.671 1582573.039 1487734.242 2117469.87 0 2426897.702 0 0 0 0 0 0 0 0 0 0 0 0 5267436.688 0 0 0 0 0 452730.9867 0 3173210.32 6188267.038 2067364.44 0 0 3018783.481 1448524.171 0 392781.0045 0 0 0 0 0 0 0 0 147474.5285 103447.8108 534370.3653 0 1042474.163 0 1228168.415 0 7405893.798 8775917.375 0 0 0 0 0 0 1207892.197 0 0 306535.8762 526110.6059 796412.2184 0 637654.1942 432343.8025 0 569217.231 463288.4472 0 2015064.562 1314092.944 386881.1099 0 461537.2017 0 0 0 266773.609 196367.0339 0 409079.8147 241041.8817 0 - - - - - 453.8226 56.4 4 453.8396_40.8 1957023.5 1155513.769 1035198.887 2866333.445 0 0 0 0 0 0 0 2290205.391 0 0 0 0 0 0 0 1879015.772 1295232.672 0 0 469984.0363 0 0 0 1522829.665 0 0 0 0 0 0 0 0 2928967.777 0 0 0 1774731.108 0 0 0 0 0 1307955.273 1906430.144 2071293.308 2689308.843 3230885.551 2207958.397 0 0 1086966.337 1714452.953 1351663.362 158638.4375 899829.3196 2307610.71 0 1630789.21 1795301.465 0 1565958.351 2797741.415 0 1419795.131 1635577.055 1568456.914 1339718.459 1110380.226 141518.0403 0 1926428.762 814533.8324 283143.9825 197079.0964 500703.8831 843078.8782 450624.8198 3398988.742 514124.7386 1245284.351 1734954.597 1101198.691 1352153.719 1812068.382 374213.7242 288485.8441 1532653.526 455316.0584 739590.9606 890105.5653 3203800.187 2482221.554 2579765.392 3303174.177 2094686.209 2560366.908 252717.5749 294879.6767 502822.3131 823317.0613 1329132.319 0 825027.9008 1679005.784 1207841.345 2550525.148 403221.4636 2668093.773 423080.9713 582739.6431 1447502.794 2518493.781 400629.9284 4028877.768 487642.0551 2335640.691 1291812.629 841853.3564 336170.3255 707996.8602 1955752.084 1391483.27 345612.1977 2287666.639 1126185.447 406552.4133 0 1924395.811 0 2295793.032 1622887.797 0 639519.331 450855.045 630944.3847 336068.656 557320.9445 720252.4692 1859100.783 2941203.927 2171274.853 2508294.503 3570152.514 1967527.621 239499.7283 292226.7914 692880.3939 1902646.679 1742827.756 1111577.54 862655.6212 1111119.411 0 0 2692673.481 750175.432 2106178.684 2238095.787 0 0 1160289.67 784566.5643 1211246.689 214883.0088 828369.3175 739658.5781 0 668006.2778 543975.3985 908021.4531 0 1490459.669 0 1090538.45 2059571.342 1088797.446 1146549.196 952892.891 3028039.01 1059205.761 833564.2807 305976.3313 226998.7815 1993151.97 1774685.579 2586698.896 4108693.064 - - - - - 453.8396 40.8 4 453.8972_67.6 2313779.594 4381518.593 2532112.699 2238616.273 151658.1802 128958.3047 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 759198.5707 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 408006.6273 2094179.572 1854495.212 3777626.877 3200250.413 1272672.163 1566460.869 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 619708.6592 0 0 0 1465116.016 1489601.474 1987780.609 3281880.045 1587274.719 1608970.415 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3399529.878 0 0 0 0 0 0 0 0 0 0 0 0 1083120.792 1053541.974 2182618.928 2536559.6 3793304.335 1978329.678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 660485.0168 1207053.738 1811067.948 2195092.518 - - - - - 453.8972 67.6 4 453.9462_48.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 773625.9939 0 0 0 0 0 0 0 0 0 0 1339219.529 271748.067 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 473761.1826 0 0 0 0 0 473245.0668 1067175.181 1457445.381 0 651785.0603 0 0 0 0 0 0 0 450156.5594 0 0 0 0 0 0 0 951263.5262 0 0 0 0 0 1470227.883 0 0 1244582.081 0 0 1394067.655 0 1485366.92 0 2819790.929 0 299033.5783 0 0 1248129.009 665814.2508 0 0 0 0 858772.2774 0 2264328.303 0 0 0 0 0 2451997.015 1327280.12 0 1317150.523 0 1307032.108 703488.3637 841795.7325 1040428.507 0 352581.0617 0 1087257.451 878186.1737 1859355.133 3014011.788 0 610657.6023 1261480.021 1890650.025 0 857640.4379 0 0 143587.8843 814608.1707 1837099.932 1533073.291 0 421744.5305 479695.1349 187207.3872 0 0 2266204.452 0 0 0 0 0 0 0 0 0 0 0 0 0 875864.8892 1043480.291 0 0 0 0 0 450513.2576 1331386.413 240740.4932 431504.601 879417.4098 1415234.592 0 1175874.031 1675351.545 1451519.022 1350063.453 652647.6047 800102.8369 0 2009737.64 1150237.021 2088430.635 1236104.967 680945.3374 186144.3279 635438.6624 577034.2457 0 0 0 0 - - - - - 453.9462 48.6 4 454.1545_252.9 0 0 0 0 1692310.177 1843851.532 0 0 7571188.312 0 0 0 455946.6554 0 0 0 0 0 0 0 0 0 0 0 1675307.071 2345734.131 587862.0544 0 0 0 0 0 586806.5279 401082.4402 0 4397601.587 412225.7326 0 0 607238.858 0 0 241664.213 425498.517 2119364.854 0 0 0 0 0 0 0 0 0 0 0 0 0 0 764561.6069 0 0 741084.8604 0 0 0 0 173933.6479 1023536.412 457934.1914 0 624329.0078 0 0 1174413.151 4063184.481 0 0 0 591041.4298 0 0 369468.2794 2046270.035 0 1080091.444 331874.45 416320.163 0 997205.7665 0 670603.2639 3286894.571 2166496.071 0 0 0 0 0 0 0 0 740155.4413 458409.172 549509.1695 0 0 0 444074.5932 11465495.3 393789.8708 0 598614.4868 395756.624 0 0 0 452709.3514 434853.71 467313.6654 0 0 385558.3431 399009.5198 770056.8336 697400.0728 395626.3632 706510.8861 1504133.114 439913.5958 642911.8149 530581.9386 588141.0799 0 1335930.137 324114.3104 374659.8486 382536.1728 376967.2992 459313.3531 697260.8926 547340.899 0 0 0 0 0 0 0 0 218055.578 0 0 0 1599526.855 246841.887 0 152598.5268 0 1720648.181 988197.0583 1452701.355 1790432.891 0 0 0 0 0 0 738615.4133 0 245860.4667 0 1550120.473 2252005.968 0 2182576.191 0 1131462.523 486754.6561 2728538.835 0 451538.1114 6002707.252 1621909.944 951619.0084 954678.3194 0 0 0 965871.2613 - - - - - 454.1545 252.9 4 454.1696_43.7 2648359.292 0 0 0 1914830.682 1597843.086 1913169.168 1921054.475 1037351.473 2410804.251 2363039.268 981424.8212 2406683.275 2012369.8 1582168.709 1723144.434 895138.811 1903354.478 3404556.745 2066598.013 2036813.635 1104371.951 1562482.203 1339136.874 1285938.584 1521029.531 1401620.805 7309817.109 1379355.183 0 2872739.046 3330311.499 3124596.692 2950449.36 2563691.309 2576411.14 889580.4466 4138940.172 5140571.283 1717058.564 1401420.353 1715157.743 748241.3858 1880975.12 1461603.073 2165542.74 0 0 0 1713489.917 0 0 3584149.639 2175520.658 3226684.89 3901977.741 1464889.915 1707517.968 1328122.514 1572371.661 1570459.117 0 531182.4068 3777075.209 2192478.094 0 2217133.023 3946551.415 2142391.542 1500317.91 3214799.382 1052023.81 1606826.395 430824.566 1589178.339 3228881.584 1911645.976 3792930.271 1390468.576 1742632.868 2477118.186 3927187.883 1813064.519 1330505.454 0 1950510.963 1771428.747 3409271.296 2534156.24 2037155.569 0 1762456.478 731017.1956 959136.6941 0 0 2134484.397 3328011.953 0 0 2587631.46 2199346.394 1724912.999 1636800.678 2947857.786 3257748.505 2101550.201 1760138.83 0 6686042.453 2501025.992 2426191.482 1514592.788 1438131.254 2231478.946 3125586.195 1883045.339 1663967.551 3044201.528 2347953.358 1924642.531 398755.2096 3715300.082 2179405.075 1929223.987 1537052.511 3386003.619 1786689.255 1041988.273 1947772.616 1264878.745 3921086.256 1173910.89 0 1039961.273 2191728.497 3437201.537 2523879.52 2795714.208 2344913.994 1122552.202 251323.0028 377253.1232 1757844.042 3460615.162 2836171.524 0 1224768.412 1410863.735 2569200.183 1987248.051 0 1748030.676 2109519.623 1379730.244 1719292.946 743665.0779 0 3399942.853 1108448.054 2498309.223 1369906.296 0 0 0 2768099.241 1774590.752 1927640.155 2318655.096 1336253.932 2848692.176 3080920.237 1837317.506 1249189.213 2321609.995 840251.2835 1899547.248 2359733.559 1372891.782 2934060.294 2329976.348 1726190.305 2385399.167 1824413.456 4192946.497 2757766.882 3058305.852 1617387.05 0 5168648.081 3788803.129 C01433;C01604 Loganin;Phlorizin;Phlorhizin;Phloridzin M+ACN+Na;M+NH4 Multiple NA;InChIKey=IOUVKUPGCMBWBT-QNDFHXLGSA-N 454.1696 43.7 4;4 454.2445_37.2 0 0 0 0 0 0 15384622.93 24950737.48 14968332.06 11196219.85 7263189.283 0 9551610.492 5759805.601 9606065.267 2307765.205 619051.7083 8591633.816 5308187.325 15605322.59 0 0 633762.9772 5331831.374 0 0 3046944.304 0 7099337.79 0 2526051.215 20535568.28 14780854.36 17749763.46 5364493.821 0 27076293.59 16015254.24 15871187.07 13136044.35 19892771.28 2573657.179 13542622.74 22105030.76 0 0 0 0 0 0 0 0 0 0 5772698.801 0 0 0 0 5034252.684 0 18210779.48 6788611.779 0 13818319.17 16772436.34 22715681.63 7081197.687 0 9558787.362 5753693.465 26376571.8 0 0 10955260.18 12177625.42 1398939.875 14690603.51 3721979.439 5789938.73 6254507.081 11878135.74 10203949.05 11033295.1 22448378.79 1485049.781 27367319.44 9097805.789 25545602.77 22994234.98 10956956.11 821396.4773 0 0 0 0 0 0 0 0 0 0 4995030.07 20482823.46 10996618.64 15687808.14 7739722.502 10454871.82 26177677.14 26738663.1 0 6859744.226 9372260.846 4049248.834 0 12993061.89 16499954.79 4852079.646 8171393.602 12386337.96 0 0 35370253.65 29211913.08 0 1698939.47 2201247.122 19428987.71 15056512.76 0 11066544.82 6086649.312 3128418.8 16200677.05 16217097.52 9883076.642 5266192.192 8865152.665 0 8091889.879 1349834.996 0 0 0 0 0 0 0 0 0 6775250.951 15527939.35 3311756.623 26127709.19 2014143.677 15292133.3 4361157.272 0 3165410.759 14171154.66 11237717.22 6496931.315 0 0 0 0 0 0 0 19368516.81 0 0 2346789.363 9635889.335 0 8040566.771 11414118.68 0 0 0 0 0 4930258.777 31245174.45 12616496.47 0 0 0 0 0 0 C09532 Polhovolide M+NH4 Unique NA 454.2445 37.2 4 454.2927_29.4 27886859.36 45042608.68 43408193.65 38796288.48 281959.1305 282602.3826 0 0 0 0 0 225597.0591 0 0 0 0 0 0 0 0 0 426917.1595 0 0 587510.7068 347046.6853 0 0 0 38450528.28 0 0 0 0 0 22610395.33 0 0 0 0 0 0 0 0 491560.088 780450.5646 37111609.09 37976872.17 47353515.46 45869078.34 47540544.55 45317500.34 2423696.222 2381188.737 0 2344453.893 3681217.181 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2782721.116 2954139.564 0 0 3991608.582 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2818373.345 2622621.672 40334105.34 41392906.41 43896837.66 43583073.91 39479037.4 40276009.47 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342306.4068 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 423550.5343 36820235.28 35137924.45 40779357.87 42743124.92 34748441.93 40096637.63 0 0 0 0 30301475.86 0 0 0 27520246.27 30446513.11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36158369.41 33780595.35 41859847.92 32531124.6 C03805;C15687 Stearoylglycerone phosphate;Borrelidin M+NH4;M+H-2H2O Multiple InChIKey=GTPATKZCXDKGQS-UHFFFAOYSA-N;NA 454.2927 29.4 4;4 454.3224_28.6 0 0 0 0 0 0 0 0 1098127.795 0 0 0 1950213.394 0 0 0 0 0 0 0 0 0 0 543207.6799 0 0 799994.4926 0 0 15784598.69 0 608302.6474 0 0 0 0 0 0 0 603698.7586 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4785892.656 303055.6882 0 0 0 1321887.469 0 0 0 0 3203327.636 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1086047.593 0 0 809294.8941 0 0 0 0 0 0 0 0 0 0 1929732.074 559222.1887 806803.8837 0 0 1283760.022 1543617.166 2700023.006 0 0 0 0 0 0 0 0 2180769.319 0 0 1037490.627 0 0 0 0 0 0 0 1893874.649 0 0 0 0 2164758.743 0 0 0 1615663.981 0 3269278.947 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 507481.3475 0 352064.0969 393696.7006 7074701.304 8094322.15 20856402.35 744971.1297 0 162048.2392 564890.9464 777418.8202 0 0 490323.9388 0 0 758953.5114 0 947365.7204 419019.2781 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 454.3224 28.6 4 454.3374_27.2 0 0 0 0 0 0 0 2181481.274 2416947.22 852917.5935 2067673.783 2476333.884 2902116.534 2394633.654 1889441.627 3496841.955 2523165.908 1051917.545 2267198.879 2624064.017 2419353.561 2205355.926 0 2811352.789 0 0 2290629.241 3273815.852 0 0 2455362.847 2496043.525 0 1601658.608 7665530.37 0 1250330.123 988821.0593 1220670.319 2739879.231 1545984.662 1582284.807 1761025.412 1494832.264 0 0 0 0 0 0 0 0 0 0 2582670.917 1308605.275 0 3330293.388 6191657.939 1512723.814 2327851.609 2171936.452 2275413.36 1329988.551 1578863.964 3031845.902 2714955.654 1061164.632 2578801.473 2097243.053 2726094.548 3013022.268 0 0 2346168.943 2606866.985 3032686.267 2439257.993 2208179.236 4869155.956 1494275.851 1840879.914 3033890.679 1046777.773 1252880.822 1509091.612 2899579.215 2287092.512 1825669.209 0 1086843.958 3195232.57 0 0 0 0 0 0 0 0 0 0 2521080.298 3012944.317 1652951.048 2566733.676 4034710.848 4632340.039 5277445.901 0 588130.3552 1822476.47 2636337.647 3482912.609 2768911.2 2207612.475 1444024.698 3810603.744 0 1108313.895 0 0 2065756.302 4021066.155 2495565.813 616746.6618 1889458.378 1007320.565 1921174.43 1530284.633 1695419.944 1400017.664 2053336.345 3188606.092 1718743.734 4098884.398 1236604.711 2089451.647 1972226.661 3649638.811 0 0 0 0 0 0 0 0 0 0 2543361.317 1864689.109 0 816774.4666 1985909.36 397407.7851 0 0 3774933.511 941423.968 2970024.6 1463478.155 0 0 0 2412741.22 4800576.571 0 0 3199215.358 2069705.151 2929428.515 2100240.172 3488842.707 3028523.549 3888129.107 2167420.234 4730021.006 2966879.749 3282858.439 658313.0077 2730328.132 2244887.452 512446.0254 411754.4696 0 0 0 0 0 0 - - - - - 454.3374 27.2 4 454.6036_56.8 0 6765524.715 4131379.006 4504421.675 1518170.489 1380987.439 0 0 419041.9444 1116757.928 2103201.517 492899.062 752576.8799 3495932.586 229208.7589 1805529.522 1930721.452 1944538.892 2340629.062 10652817.98 1200285.479 1924021.52 0 4655842.359 6785511.659 6008650.358 3165833.373 0 1105866.523 409605.2428 1386471.816 2148114.97 998270.2266 3613450.049 1582970.182 0 1381676.116 3719393.782 1509111.569 1143218.358 736925.2731 1515791.696 1467658.315 4230836.176 13676249.86 1415638.376 4569141.589 5200775.065 9090382.102 13119134.99 5898012.681 6095884.818 0 0 0 0 0 0 868093.8046 0 0 0 944538.1488 6211280.369 3103317.41 0 0 767316.9565 1819312.398 4943471.197 0 1048034.744 0 0 949870.4325 2524700.465 329883.5363 0 5670365.135 3358549.039 5276734.867 0 501774.0692 2159685.455 997445.462 1664453.302 759424.1176 1116939.233 3815413.635 748762.4741 1718392.765 0 1082039.464 1216522.304 5173936.118 5448147.987 17212071.91 16320466.92 5797576.878 5109243.661 0 0 1661577.21 8660848.056 2297737.607 827719.026 1030102.089 2124858.372 9766320.752 1363535.823 593527.9583 0 998815.3205 825495.7734 457974.1664 0 684907.9321 678189.0969 2233432.976 1567340.9 0 0 3816535.282 1299160.268 2921100.033 1262025.596 7899667.663 841560.8541 2042242.792 1173884.423 1073184.974 1719980.86 2104109.245 3936483.382 1162785.545 1111033.499 2444282.43 2365732.12 2848017.469 2350743.358 929663.8726 3529731.544 5168159.624 4688724.457 15746697.91 10125274.9 5762053.294 3343452.046 0 0 2060584.185 0 0 1807715.484 301319.7639 2892811.224 0 0 0 203619.9263 2922537.442 3040347.366 0 1539449.167 0 849689.6835 5696049.286 0 0 704332.4671 4712114.626 2321715.046 0 2250801.058 2564281.651 4318725.703 1868764.624 260079.1252 878368.0025 1424371.961 1319300.753 3344153.638 910509.7252 4235323.046 615150.8202 430883.1813 2004114.014 5658692.508 3816786.872 20711566.55 3299058.233 C04316;C05267 (1-Hydroxycyclohexan-1-yl)acetyl-CoA;3-Oxooctanoyl-CoA M+2H;M+2H Multiple NA;InChIKey=WPIVBCGRGVNDDT-FFJUWABQSA-N 454.6036 56.8 4;4 454.6307_287 0 0 0 0 671871.7922 637622.1512 0 0 381190.3076 160954.106 204491.2291 359578.6937 323261.4111 0 0 147429.4121 181423.6701 0 148594.9167 0 146207.0171 0 106025.1799 214836.2987 576951.412 650848.2952 188768.0208 196935.286 0 0 186511.6179 200117.156 330955.2136 125936.3198 0 0 194327.56 100043.0797 0 259230.0215 0 0 0 187012.7774 560069.6857 585378.4269 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 533270.8916 0 0 0 0 0 0 0 0 303369.5857 0 0 335733.8325 113533.0264 0 0 0 218095.3287 0 0 0 366812.6768 0 272754.0188 116351.9406 0 0 260188.0535 0 253970.2521 355880.4482 361180.4555 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 667361.748 249567.5759 0 291584.9107 0 0 0 0 127413.061 73862.35359 0 0 0 0 0 529760.3887 177750.973 0 101253.0239 309788.6932 623195.3455 0 0 285111.7363 0 293487.8881 0 0 0 0 0 252700.4601 264436.8799 0 0 0 0 0 0 0 0 0 0 0 0 209687.0615 197686.464 0 0 0 231339.1267 428363.1003 224549.5467 327565.6104 0 0 600565.1144 0 0 0 250738.4929 226116.0002 130523.3633 0 268650.4437 287439.9608 805383.2679 232607.2606 0 0 221182.6072 170437.4371 200977.0072 194039.2581 138683.6728 497903.0714 323831.0002 275675.3771 0 0 0 0 - - - - - 454.6307 287 4 454.7016_56.5 534396.2754 7351317.727 4897773.318 2933349.943 3101496.644 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5098113.017 0 0 0 750534.8566 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 939978.6068 0 0 0 886009.1895 1029279.925 6836122.744 5765903.464 7324283.121 6933068.483 6469941.175 6808026.962 1460470.128 1739537.933 0 0 0 0 0 0 0 7838603.871 0 3986050.485 0 0 0 0 0 0 0 1886660.279 1693484.205 1962097.247 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1594717.335 1666135.947 6073353.057 5929610.428 7779752.054 7951892.791 7828103.524 5312036.7 1881878.73 1733276.119 0 0 1527838.924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1571012.197 1994173.303 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1540561.005 1494036.046 1808194.988 6945130.284 9047948.298 9807544.584 10241511.5 4746606.847 7047004.747 1764482.683 2035641.317 1265650.473 0 0 0 0 0 0 0 0 1791745.755 0 0 0 0 0 0 0 1862534.607 2010427.816 0 0 0 0 1578297.878 0 0 0 0 4117749.654 0 0 0 0 2137983.651 2170041.187 1355058.975 2364931.798 9686295.053 8202976.592 8153230.182 2136122.314 - - - - - 454.7016 56.5 4 454.7471_56 6379231.306 3353995.052 5640060.134 6456931.285 5837349.004 5270118.415 8968691.784 8188293.278 7914271.892 9217837.481 8480595.668 6941433.55 7781241.362 7803114.46 8294528.429 8967094.973 9688462.719 8583521.17 10867003.52 7741288.84 6758083.234 9757324.565 6518259.988 7996851.962 6525651.322 6594429.372 7904297.532 8116940.992 8679485.451 6449614.371 8181184.097 8828026.736 7940949.488 9318769.752 8714837.398 5498037.357 5907525.802 8454208.428 9601318.698 7998996.67 8257283.748 8820694.88 8462950.752 8227240.834 6667940.137 7414710.96 4428918.593 6477481.226 3534416.903 0 2977169.762 6248911.02 6560161.415 6437021.905 10337361.68 8749050.318 8030359.733 8510306.009 8544548.498 7885020.427 9002256.708 9134066.079 10052403.07 9606184.455 7943657.132 7638056.19 7879127.038 7554300.118 6836280.438 7558008.736 9028280.267 8376229.003 5511550.217 6113378.721 8118254.056 8376246.308 8738465.58 6990652.679 8119625.153 8444761.236 7860753.336 9520895.549 7341359.061 8084038.524 12026341.53 7431954.978 7923840.45 8947051.406 7659660.623 7773364.854 8289186.956 8409945.682 5056840.117 5179211.88 2947415.287 2955046.841 2670058.616 2073179.603 2522096.821 4136221.652 6341110.792 5509468.889 8801875.518 8150431.521 7571063.398 9625717.389 8785596.818 10342213.15 8862610.531 5138414.278 10194551.75 8624238.341 9621729.16 7734930.875 8892609.943 8853644.039 9050599.562 8082275.019 8755745.397 9805476.802 6086060.462 6174107.064 8083449.015 8861786.302 7922269.019 7666459.206 9616124.333 8789121.888 7129106.566 7178033.792 8488688.246 8181769.021 7432990.599 8356911.243 7265653.548 8765527.553 8083988.224 8513090.024 8775776.293 7384159.294 6080358.344 5397198.647 2679189.757 0 0 3675812.306 5679750.344 3615895.812 6639747.388 6966658.622 9783677.878 9488580.026 9941055.616 9153681.69 8790079.439 9211191.081 8041767.447 7674966.23 9763166.52 8034809.959 9356983.514 8611511.717 5429532.76 5009281.66 4589813.083 8607053.166 8878546.535 6997926.845 6487734.463 8767168.761 7375391.15 8031650.684 7838943.464 7380014.299 7557868.374 9409085.287 7866155.099 8356900.76 9376225.752 6480745.068 8136427.018 8011048.273 8987491.135 7808030.897 7532525.299 7045410.528 8067263.836 3936990.073 4267026.728 3618588.53 5542328.687 C19224 23-Dibromo-1-propanol;23-Dibromopropanol 2M+Na Unique NA 454.7471 56 4 454.8247_28.3 0 0 0 0 0 0 0 0 0 0 337114.3174 484708.8269 560584.4983 274880.8905 405250.9435 452622.5401 280267.4977 201094.267 527624.0539 318191.4242 279607.8264 427677.4659 0 597034.2196 0 0 296775.6713 4963595.73 263014.9569 0 637260.7942 361753.3878 0 0 350983.8942 0 342608.3892 367153.9043 398591.5054 320778.5478 374868.6748 273340.6828 190878.8406 401737.9233 0 0 258614.2243 0 0 0 0 0 0 0 1233118.721 473162.628 0 0 668482.8058 0 0 585775.7021 1213228.456 0 406027.875 1374067.221 922277.7639 0 591536.6362 0 698944.0694 0 0 0 265136.9472 0 262117.1927 989819.8557 853816.9932 0 773717.3529 250774.2318 900788.4772 501569.8642 695222.3055 421538.9391 325137.0812 0 466662.5412 330291.3405 320824.738 0 0 0 0 0 0 0 0 0 0 0 0 449169.1134 0 0 802493.2181 0 1372989.975 1560214.109 959879.452 83791.14988 726156.4268 0 648273.7258 0 639886.7443 325675.213 170639.4208 141822.1899 0 0 207393.7073 1011889.643 0 0 217538.0284 294836.6493 0 0 426373.5164 146790.5968 1267353.469 477225.3535 0 0 296861.9047 226787.597 2618428.299 987275.1207 0 0 0 0 0 0 0 0 0 0 0 0 0 0 424690.5117 0 0 0 302771.4198 352412.3748 183251.5417 0 0 555230.6213 471381.5218 1127080.62 2081833.093 0 0 0 1055932.734 634401.6839 659308.3417 1024315.606 324202.8256 0 342199.7329 1462925.304 0 493666.5049 292954.721 448866.6001 610052.1133 523792.9575 277696.8881 0 0 0 0 0 0 C01244 35-Diiodo-4-hydroxyphenylpyruvate;3-(35-Diiodo-4-hydroxyphenyl)pyruvate M+Na Unique InChIKey=TZPLBTUUWSVGCY-UHFFFAOYSA-N 454.8247 28.3 4 454.8294_26.2 0 142346.2679 104174.0589 554134.9336 0 528827.424 6968555.819 10871777.42 11697515.14 10022390.57 11372602.51 12732919.91 18407700.62 13228360.9 13350420.11 11327618.88 11660873.41 11508304.75 15104715.68 10669086.77 11523466.89 16491007.25 0 15879161.15 0 0 9751706.853 22920898.14 8324855.888 0 20158411.31 10080527.36 0 13343116.94 13188715.94 0 12999655.38 9187856.113 7126352.746 12484248.86 12669099.05 10202093.24 9202703.454 8982277.053 0 0 438631.3229 887445.6055 131817.8089 928674.3183 0 0 0 0 16072076.51 9800831.132 0 11061298.15 14849668.06 11530020.38 12832562.85 10133005.34 13154709.46 6286069.916 8781414.393 17368428.9 10668658.03 9828111.288 15434799.28 6342581.939 25778304.88 14713529.65 0 0 9276509.54 15721487.23 12003399.77 7395482.68 9907324.309 9952102.708 13298026.95 8631039.628 17196522.75 10291833.48 11911921.3 12582318.38 10619030.18 10586690.34 10505965.25 10438161.34 6985969.998 14234290.95 0 0 0 0 0 0 793339.1268 846001.5112 0 0 10495091.89 14696825.61 8249352.698 7792126.04 16138000.51 22616983.35 23328219.58 13188605.46 11635398.05 6889718.949 12197906.26 13984073.84 15182533.44 10277740.92 7847130.386 15305732.91 7778154.055 9983552.341 0 0 10601065.9 11935379.87 14690656.73 10555663.42 9870067.44 9821941.38 13884095.2 12143753.93 10551205.89 10060409.56 18420424.89 17510138.23 7691048.382 8309485.092 11456119.49 10077865.07 11174408.63 12598268.3 0 0 1477040.599 1018141.491 0 3470633.994 2319703.169 1777654.62 0 0 13615563.81 8788441.696 7804653.352 8037938.395 12568537.8 6992389.791 0 0 15761391.22 8183007.571 9705570.802 9713627.707 0 3987337.347 22770636.83 10751998.35 16065615.06 0 0 14317763.76 9693081.403 14323733 8523728.846 9960360.806 13663535.3 17609518.51 11007402.46 24191856.19 11405556.75 15307267.73 10916956.91 17288567.05 10221536.34 8589076.317 6069974.051 0 0 1522288.005 2196560.857 1734983.047 0 - - - - - 454.8294 26.2 4 454.8374_71.5 589348.4662 0 0 0 0 207663.7123 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267237.1234 479674.3905 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396446.0853 0 459909.4911 620986.8902 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203402.9473 272452.8212 0 0 0 0 0 0 0 0 734240.1345 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313589.2252 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1002323.38 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 446243.2657 560017.301 0 0 0 0 C18393 Disophenol;26-Diiod-4-nitrophenol M+ACN+Na Unique NA 454.8374 71.5 4 454.8534_63.3 1861293.494 783804.4254 1378395.947 1563539.721 4488651.635 4664966.466 2052379.982 4214683.921 3566394.669 5567286.246 3782596.681 0 2145253.282 5216032.498 0 0 0 5134259.415 7304970.659 0 3157339.356 3662987.397 1896974.887 0 4813181.011 3807221.916 1963854.381 7625830.132 1906193.532 0 4420171.148 4475445.45 1764168.127 2388706.67 0 5707766.842 0 0 3121905.584 17344886.39 9310811.908 1920087.077 3790573.98 3840881.191 3409104.928 3518249.781 1861351.044 3298585.697 1564300.854 2485192.524 1742977.888 1942160.975 2155025.477 2242117.903 0 3213820.87 2656511.725 2791403.491 10367923.36 2909334.072 2418826.846 7007737.665 0 3423226.858 6611600.588 0 5532680.159 3414423.51 2839472.273 2390247.985 0 3060451.253 2040095.711 1865894.71 5817521.52 6836679.612 0 2645203.974 2603322.865 9179122.894 2916636.128 5167010.587 2041986.456 3011509.104 0 6211356.94 3842871.166 2753988.762 0 0 0 8466841.412 2379427.576 3082618.79 1318032.878 2276401.078 0 2757052.847 1096001.534 1083019.611 1211856.264 1255484.45 3832639.662 2827627.714 1783185.52 2888834.604 4004388.258 0 0 0 0 6770933.884 4915273.933 4475752.099 4837242.815 3852157.066 3546509.149 0 0 5595809.83 987821.4634 1695687.172 0 0 688532.2591 4756898.247 4360157.416 4611275.862 5674716.152 3214214.666 4213243.7 1013471.576 14893265.07 0 4887067.084 2002261.882 0 3072291.076 6669121.953 2617883.713 3574726.474 2841700.891 667049.1829 927041.1759 2698187.951 0 2124646.834 1172228.764 0 0 3969814.842 2368542.56 3675539.91 0 7197685.271 4991837.747 4979117.337 0 0 0 4173474.525 5726031.152 2013356.79 0 0 3300076.734 5246482.134 0 0 6794562.767 9163575.281 0 0 0 6507789.336 7192686.362 10174091.75 0 5660908.916 6906233.683 5823046.906 5571596.495 0 5566878.369 5398353.417 2399926.706 2671801.52 1648357.528 563058.9404 0 2235146.063 - - - - - 454.8534 63.3 4 454.882_68.5 0 0 0 0 0 0 0 2421678.172 1685837.879 4531600.932 4071056.361 0 0 3261245.135 5135543.597 6160115.586 4324946.025 2631001.337 4154276.77 3944455.155 1747284.293 0 275855.3476 0 0 0 2521214.363 961482.4099 1914514.158 0 1985915.641 0 1815470.162 631112.3598 5709079.384 0 1219158.788 4801955.657 0 3062202.183 0 2720411.001 1859397.178 1580293.986 0 0 0 0 0 0 0 0 312068.5073 1071054.048 0 5250610.395 1621051.003 2287995.62 0 1003148.725 3033506.431 0 0 0 351487.4846 0 0 433907.8472 406653.2509 444671.0063 0 0 1610731.877 891721.7543 0 1895592.098 5396247.682 0 0 0 0 0 5228545.294 1536016.835 6479856.104 0 0 397248.461 0 0 0 1842293.981 320990.7187 0 0 0 0 0 0 0 1254325.205 786076.2641 1077329.512 0 1167438.022 0 0 0 0 0 2827549.241 3783939.146 0 3360795.955 0 1714728.511 2434075.277 0 0 4069080.533 642085.0283 440369.4135 4188065.385 4075221.381 6081516.204 3863640.919 0 2756140.529 947982.2563 4614259.391 0 3334666.915 3260187.949 1936727.646 0 2104627.504 3066790.63 2945371.537 0 0 170993.2982 1388820.924 0 0 0 0 0 0 1074896.562 1250390.277 2015274.899 0 0 0 3997223.367 0 0 0 7226138.122 0 0 788993.4674 0 0 0 0 0 1148670.239 1183134.528 1296765.316 2505388.674 3876435.845 0 3511685.128 933710.4187 0 0 3296342.901 0 3707764.193 3319910.106 0 4214082.933 3068857.217 0 734199.1751 695778.1492 0 0 0 0 C18107;C18108;C18109;C18110 123478-Hexachlorodibenzofuran;123478-HxCDF;PCDF 118;123789-Hexachlorodibenzofuran;123789-HxCDF;PCDF 124;123678-Hexachlorodibenzofuran;123678-HxCDF;PCDF 121;234678-Hexachlorodibenzofuran;234678-HxCDF;PCDF 130 M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple NA;NA;NA;NA 454.882 68.5 4;4;4;4 454.9291_78 0 0 1107697.258 1827498.657 168633.3165 121701.3724 1005809.456 0 37197.84706 0 0 719529.7738 0 615930.8045 460771.2395 0 0 0 427017.6072 0 210594.6605 0 130553.5618 54933.41284 118519.3525 318526.876 0 0 188766.4788 0 1583582.583 440780.5557 873796.9484 1742310.76 0 0 0 45831.0945 27991.36111 0 705187.2544 0 397883.6028 720518.0997 803257.4246 958486.6457 0 1186290.617 0 0 228975.7758 364498.3026 456678.7529 457488.089 934809.5684 0 337779.1193 745506.127 0 128175.7189 0 116597.4209 0 2280606.338 0 441989.1257 538679.4947 568307.6732 0 447963.3038 0 410039.4305 455939.9675 458948.3549 957651.5704 0 0 229892.4909 796327.4628 570414.8755 298143.8375 236007.1048 183508.7483 232989.3994 334522.4734 0 659727.5961 425472.2803 356011.3667 368696.2898 319518.9179 181546.1971 1048366.43 496637.0592 2178255.941 1056962.52 0 0 581023.8303 363917.264 363848.7548 372699.7185 1275984.386 341983.673 639701.224 383605.0829 638315.4865 1543338.399 1943289.613 0 0 1299405.081 3164229.22 1333292.121 329042.2583 837193.7236 0 334321.6578 248747.7789 73691.67864 377541.1487 328415.1898 315441.7926 646094.9459 101962.7162 148570.7888 179987.655 704039.711 0 0 276592.5567 775320.3428 357268.3804 0 310984.6777 568697.4251 465494.6722 431641.0122 708465.5424 1439827.006 340828.28 450593.9306 165347.6676 183034.39 0 0 412450.167 680718.8033 287181.0318 293907.0354 392780.1683 0 1299636.28 200175.2217 2161577.051 346585.4454 668309.775 0 0 113904.2002 1400992.814 827374.5066 0 0 0 810882.2655 293947.1922 320826.5899 292038.3649 437363.3899 281784.8813 0 132889.1938 0 214399.9739 1085787.928 187270.4209 171976.4228 1754373.423 162178.6923 645791.2503 260300.6715 182846.8372 227619.8413 696069.1861 225573.4903 1260613.687 195694.5657 228897.1604 0 0 - - - - - 454.9291 78 4 454.9437_66.4 4898753.528 0 150736.3659 1711449.756 6120889.058 6822406.325 5616035.123 6949064.021 4691190.69 11471876.6 12716649.59 9997632.68 6095985.361 9927964.341 5329309.948 8919781.117 4772448.448 3220463.018 8625902.759 10532013.45 11962443.98 11093586.29 2766427.132 5587262.716 5455887.497 3307240.387 5488518.092 12943988.43 9302434.635 6500362.387 8253483.9 7197574.933 5253550.14 6347037.764 9334493.682 10326341.49 12511771.67 7786402.336 4462303.376 6638723.687 7073301.839 11101840.8 10393292.58 10903810.63 7059870.899 3171246.668 0 2117355.143 0 1217547.285 1997818.579 1298885.64 2892431.391 3693108.909 8746901.184 7785293.49 8485102.707 5966072.882 5652020.756 15008590.15 3292359.107 3832469.684 4899942.305 7093823.081 10551634.16 5910937.15 9744526.592 11984434.98 11570442.9 10338789.3 3273445.459 3554767.861 3438570.717 2690731.978 9309017.884 12001382.14 4599217.112 8984318.308 9749022.387 5003434.127 8961283.958 6529995.267 9055250.774 8904795.556 5299271.432 12432444.64 10165651.8 5478299.544 4264952.152 11065620.75 6045634.242 6680553.91 7885398.502 6162587.591 1819310.779 1476441.011 0 124880.0847 1426629.118 1538976.611 4934911.038 4330285.331 10554095.58 3836519.512 3956240.44 5976137.753 3783652.34 3381220.498 10497658.08 5163551.441 0 11608663.3 6635656.157 11082847.7 8095247.094 7956197.728 5796096.153 10640295.94 10704029.15 10493047.25 4615712.083 3713334.907 10064899.21 3658669.959 7271611.057 9937770.201 6462660.328 5321728.072 11107872.57 9765183.783 9669485.558 7118305.644 7951679.068 8174599.828 13719078.8 7570305.821 10749337.86 9427899.425 11844895.47 6500376.266 6130797.891 6525546.8 826397.5987 1082856.42 0 0 1602886.67 1100525.343 4152014.058 5369487.108 8614145.823 6644820.648 6329982.767 6817861.768 10373104.72 6952814.661 2046359.012 6156946.393 9020814.032 10224245.1 9422754.349 12782299.45 7788525.09 4664527.624 4821072.309 6342529.122 5313116.817 4685064.479 4610615.179 6564509.196 3575970.227 11261983 3457076.301 11681658.93 12539060.98 10224799.01 7176920.88 6495221.018 9374609.479 10762668.18 11814306.35 7116861.024 6258691.837 12833505.57 9660684.914 6956549.313 7605768.859 1892907.779 986577.2806 0 3557556.635 - - - - - 454.9437 66.4 4 454.9584_75.9 0 709143.3974 0 0 0 0 195540.7689 0 0 0 0 0 0 0 211060.3757 0 0 0 0 0 0 0 0 0 297782.722 453635.0629 0 0 0 0 0 0 443024.0322 0 0 0 0 0 0 0 173044.0108 0 299781.3718 0 0 0 0 0 259068.5993 0 0 0 0 0 0 0 0 468713.5654 0 0 0 0 0 0 0 0 0 0 0 0 0 634266.1345 0 0 702967.8527 0 0 0 0 325894.319 0 0 0 615110.4565 0 0 0 0 0 703507.6502 231348.9029 1443246.642 0 0 0 0 0 0 0 0 0 228422.3204 0 0 0 509847.8446 0 0 0 0 0 69202.68071 2268592.907 314375.33 0 0 0 0 0 0 0 0 454894.3275 0 437429.9977 0 523966.1914 0 0 0 609144.1428 301838.291 484444.8393 0 0 0 278885.2258 385521.8923 878233.6389 0 0 0 0 0 0 0 0 0 0 0 378532.1677 0 729758.8911 0 367470.2747 0 0 0 0 0 0 621555.5539 0 0 0 0 0 354953.3451 243546.001 397478.1987 0 0 0 0 282037.55 1248154.298 0 0 1634160.312 0 0 0 355565.7429 0 382620.558 461245.4674 204505.747 0 0 0 0 C04399 S-Methyl-3-phospho-1-thio-D-glycerate 2M+Na Unique NA 454.9584 75.9 4 454.9766_69.9 0 379117.9895 394632.2657 327526.6898 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 432025.4466 460877.7261 539618.0206 804826.7662 535283.2008 622049.2313 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 569899.9746 395458.6592 519594.2102 527419.7562 490931.6161 361016.207 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 617242.8081 497339.808 682129.8316 590035.1133 443794.1749 341873.1912 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 519122.8083 441732.2988 574146.0204 1266937.023 - - - - - 454.9766 69.9 4 455.0113_125.8 0 12963484.04 9428428.1 9296445.018 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19110768.99 13531456.52 16429265.88 3137383.625 4152349.158 4441253.602 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15791565.61 11896858.17 5587624.992 8406221.854 10518421.9 9131421.885 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3775128.167 1925216.262 4471083.107 7106727.349 10243577.05 9383372.695 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4951020.74 4888812.692 8385540.627 930208.6404 - - - - - 455.0113 125.8 4 455.0149_66.9 0 0 2298783.835 2127386.75 334256.4284 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 418304.6006 641796.2798 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 720543.1993 634568.7374 4866714.398 3450885.43 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 636653.3976 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 943021.6569 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2302825.058 2285531.326 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 991676.7264 0 0 0 0 0 0 0 0 0 0 0 0 1999937.719 3021451.396 0 0 - - - - - 455.0149 66.9 4 455.0935_94.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328438.9811 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 468761.8619 289538.1532 0 0 0 0 0 0 0 0 0 0 0 0 0 176570.0912 197957.442 0 0 0 0 0 0 0 0 0 0 0 250984.962 217066.9725 0 0 0 239626.8087 0 0 0 0 0 235277.1581 0 333204.7637 0 188863.3086 0 301931.6797 0 0 230580.7505 241292.1974 0 0 0 0 0 0 0 0 642097.587 0 0 0 0 0 0 0 657039.0866 0 0 0 0 0 0 0 0 0 224642.2275 0 0 0 113147.2719 0 0 0 0 0 0 0 0 0 0 0 0 0 287673.6081 194741.2608 189859.385 508872.1691 0 0 174783.3255 0 0 0 466692.55 0 0 424876.6356 0 386206.7188 286616.742 0 0 0 340939.9508 0 0 0 0 C01460;C01714;C04608;C05655;C06047;C06048;C06801;C09126;C10345;C10420;C16911;C18944 Vitexin;Apigenin 8-C-glucoside;Isovitexin;Saponaretin;Apigenin-6-C-glucoside;6-C-Glucosylapigenin;Apigenin 6-C-glucoside;Apigenin 7-O-beta-D-glucoside;7-O-beta-D-Glucosyl-574-trihydroxyflavone;Apigenin 7-O-glucoside;Apigetrin;7-(beta-D-Glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one;Cosmetin;Cosmosiin;5-(2-Carboxyethyl)-46-dihydroxypicolinate;5-(beta-Carboxyethyl)-46-dihydroxypicolinate;Stizolobate;Stizolobic acid;Stizolobinate;Stizolobinic acid;Tetracenomycin C;Genistein 7-O-beta-D-glucoside;Genistein;Emodin 8-glucoside;1-beta-D-Glucopyranosyloxy-3-methyl-6-hydroxy-8-hydroxy-910-anthraquinone;Genistein 8-C-glucoside;Afzelin;Kaempferin;Kaempferol 3-O-alpha-L-rhamnoside;Quinacetol sulfate;Quinacetol M+Na;M+Na;M+Na;2M+H;2M+H;2M+H;M+H-H2O;M+Na;M+Na;M+Na;M+Na;M+H-H2O Multiple NA;NA;InChIKey=KMOUJOKENFFTPU-UHFFFAOYNA-N;InChIKey=PAKGMMKOUIXEKV-UHFFFAOYSA-N;NA;NA;NA;InChIKey=ZCOLJUOHXJRHDI-UHFFFAOYNA-N;NA;NA;NA;NA 455.0935 94.8 4;4;4;4;4;4;4;4;4;4;4;4 455.1105_61 1892796.744 0 0 0 3915880.711 5684560.786 1802264.651 1570216.828 2573393.616 971633.4676 1263066.272 2178882.049 1492907.449 2117146.635 1910225.647 1225824.538 2239008.842 2660911.487 1235068.592 1759626.399 2507181.188 2126403.761 4888205.724 2542775.495 5297760.631 5169838.523 2220238.878 3116360.489 1969510.549 1384299.819 2873023.932 2234739.748 2651117.201 2468569.39 1869175.591 1462781.554 2551460.739 3129064.63 1795281.57 2661602.238 2481801.5 3258880.891 1917122.128 1511014.031 4954437.76 5243067.528 0 0 0 0 1349255.056 1566112.686 5181499.462 5364522.497 1703323.426 1438144.174 1441856.486 1260178.995 2033733.173 1089259.369 1633546.335 2072744.53 1672135.529 2149319.319 2449870.838 2504863.153 1744891.736 2298594.264 1650051.838 1915460.153 2804545.723 2586436.831 6291061.017 6286859.799 2092051.601 2040442.746 2377040.113 2283480.636 2057100.849 1642139.603 1708925.59 1343475.668 2523179.453 1880391.144 2511253.593 1365788.422 1897219.019 2220724.475 3414912.371 3011695.549 3809529.12 3030664.047 6247793.039 6009198.39 1962265.487 2142238.127 0 0 1259342.699 1136671.737 5706506.302 5691441.953 1544612.571 2131692.535 2109596.409 2685160.223 2693901.33 2169778.994 1641198.193 1145508.615 2201058.114 1827035.791 2104269.015 1794828.357 2181780.113 1756509.892 2066302.779 1920848.99 1607093.088 1713999.317 5728668.507 5966301.851 2809997.831 2777695.791 1642622.247 2124923.911 1676405.105 2901612.946 1621725.156 1371732.351 2149014.062 3322197.354 2461701.05 3112680.345 2454567.68 3306181.985 3019162.611 3518964.537 2319578.302 4660738.879 5342783.336 5130409.196 1134406.408 1017941.085 0 0 0 0 4882169.713 4897137.37 2137065.107 2665133.295 2334715.244 3023887.483 2598279.244 2659502.441 2379715.83 2254605.056 1593195.252 1339223.91 2947284.59 1606373.982 1753885.894 2486600.657 1299149.635 3505212.74 2643139.744 5212942.26 5221891.686 2943668.034 2713182.214 3983249.565 3915599.18 1572893.354 2556966.969 2139557.204 3519583.061 2975539.211 2014241.609 3174091.518 2483446.831 2771860.567 2012324.756 1869524.231 2083858.34 3941780.935 4399230.21 759709.6243 0 0 517870.4764 C12394 Kinamycin D M+H Unique NA 455.1105 61 3 455.2468_37.8 0 0 0 0 0 0 2248210.489 5023377.465 3043198.237 2921132.823 0 0 0 1900424.25 2210364.872 0 0 1552359.478 0 3424789.799 0 0 0 0 0 0 0 0 1053895.377 7497580.362 0 4651178.68 2849159.089 3483467.271 0 0 7032248.276 3867596.926 4063953.754 2136469.574 3862054.432 0 2808108.778 5119801.301 0 0 0 0 0 0 0 0 0 0 2055732.593 0 0 0 0 0 0 3985947.725 0 0 3436748.782 4313668.511 5928273.245 2283610.015 0 3191043.758 0 5717438.007 0 0 2676861.939 2388320.263 0 4319673.165 0 1540589.275 1291187.498 2541867.629 3056778.139 1874404.945 5329467.377 0 7120201.27 2114501.26 6742788.278 5688213.479 3524916.916 0 0 0 0 0 0 0 0 0 0 0 0 6229480.887 2622209.978 3811814.358 2193810.474 2900320.762 6599462.321 6412960.7 0 2431908.881 1764849.995 0 0 3367909.815 3865184.022 0 893336.3629 2038920.33 0 0 8925564.605 7048225.406 0 0 0 4510218.254 2972998.339 0 2058177.5 0 0 4581652.729 3621059.237 1647265.687 0 2292641.287 0 1483161.771 0 0 0 0 0 0 0 0 0 0 1808177.738 3357765.206 0 4249355.292 0 3261637.503 0 3366978.204 0 1145198.202 1489808.299 0 0 0 0 0 0 0 0 3238985.092 0 0 0 2554733.564 0 0 2954616.616 0 0 0 0 0 0 7446713.361 3655582.557 0 0 0 0 0 0 C05552;C18214 Biocytin;N6-D-Biotinyl-L-lysine;epsilon-N-Biotinyl-L-lysine;Jamaicamide C M+2ACN+H;M+H-2H2O Multiple InChIKey=BAQMYDQNMFBZNA-MNXVOIDGSA-N;NA 455.2468 37.8 4;4 455.2963_39.4 6467127.113 11914149.82 8169402.353 8233947.787 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19358755.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8423084.299 8060670.429 11267749 10390878.38 10610094.29 13072532.73 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10422040.66 9249672.932 9523543.711 11323078.35 10636378.12 11003238.04 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8828151.815 8465819.832 9687222.843 9162265.845 9518745.581 8635191.726 0 0 0 0 9979590.848 0 0 0 0 0 0 0 0 0 0 0 8319405.545 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11902274.96 9139019.731 13869478.01 9155913.072 C16146 44-Diaponeurosporenic acid M+Na Unique NA 455.2963 39.4 4 455.3131_15.1 0 8371441.78 0 0 95202.15357 144698.5003 169922.0164 192528.0179 262465.0471 289590.9971 848077.2604 183118.4756 781172.8588 720594.5899 155917.2975 150492.8397 310147.5333 338481.7395 0 140469.19 156110.2689 340400.9432 133159.1863 0 118857.8063 131908.533 116940.8465 704969.5723 479239.8764 4857988.516 213570.1713 779702.0716 222679.982 195250.7575 393879.3039 3758001.492 0 120407.4827 1413574.859 100448.0478 410672.4247 53549.6115 124650.2561 270431.319 0 0 4386615.866 7664130.725 6235465.396 0 0 0 0 350885.6909 1422297.325 324760.9357 470776.8075 807170.4792 940391.5829 401200.3335 235618.7783 738282.2723 317898.9096 0 184529.4705 706821.2584 1046304.166 1491345.761 761995.2872 0 1612248.52 471062.7066 0 408190.498 2188231.207 439783.4652 630655.4171 2427596.71 421517.7922 286195.5324 0 1768793.735 706374.6814 313940.7562 976301.0873 719963.414 552846.4418 536363.7106 363060.4125 750120.3781 520196.0519 514394.1413 285873.7276 418575.7698 0 0 12675455.23 0 0 0 0 242016.5934 1479182.453 113494.6486 305969.9812 275435.2205 1480255.313 2484443.447 563947.0582 0 0 0 2286404.047 1033167.275 222765.2205 1094878.397 397600.9736 2354408.203 234217.2165 3611249.738 0 93748.58068 549963.1583 508860.0639 702860.9381 201378.4233 326680.9549 0 295269.2094 579751.9812 871678.5504 1776586.004 320293.3231 701530.7148 766510.4975 3876190.664 1507543.115 529429.1397 1157016.327 951631.6231 296637.5504 388795.791 0 0 0 0 0 0 117666.571 0 130567.0335 730084.7224 3463585.676 0 202918.5688 184771.9083 4093978.991 0 472486.042 552379.4928 392271.7358 265942.3366 0 3173309.162 0 0 0 106158.4088 0 0 0 0 0 0 0 596525.0106 0 0 0 0 302076.056 0 0 0 279141.6802 0 0 0 0 9106408.161 6721372.026 - - - - - 455.3131 15.1 4 455.3329_27.5 9392471.367 4307888.763 0 0 12042443.47 11737413.66 10349783.89 11919128.7 11916771.36 12175197.72 10690475.19 11520913.61 12081944.85 12145725.32 10564424.17 12638394.26 12511552.27 11925702.12 14039028.23 9538341.699 7335390.648 9763039.005 12264849.02 9577140.671 10754270.88 11616179.38 9160080.112 9668624.026 11416878.66 15928357.41 12676556.4 12375732.54 9974163.905 11858057.77 8484490.1 13384903.67 11682562.59 6825817.133 13101197.67 15242902.03 12865011.16 12150287.54 11281950.63 10943388.49 11796949.66 11609838.52 0 0 3170742.784 4527775.283 0 0 10667481.02 10510842.95 10861760.56 11811939.78 9698082.709 10700996.59 9815996.54 9568929.872 12166338.37 9483238.978 8699689.473 10828948.3 6976727.538 11163632.79 12180068.03 14232598.24 12781254.08 13854538.93 12235955.12 13582016.4 12592781.89 12110109.3 12384066.26 12913196.76 11556537.63 13003342.72 8497124.106 6450497.439 12693145.3 13207904.04 11365843.38 6303335.711 13707102.69 14446378.56 13383269.62 11946405.59 13226494.13 13097725.12 13922945.8 12552771.89 11562744.74 11708466.42 0 0 5257428.657 4501057.545 0 0 12461962.43 12275339.15 12349572.69 10600583.37 11962121.74 12928155.33 12774549.6 11642549.83 11902783.97 11428478.6 7528384.524 12847929.16 11759194.73 12038009.29 10755198.12 6361500.606 12276370.83 9696305.967 10762735.76 12792129.27 13817887.33 13130042.74 6882029.328 10979972.92 13734284.07 5588468.91 13184617.78 11511624.28 11617662.03 10958416.87 15658135.89 12364106.23 11846746.3 12220257.26 11893939.46 10765083.31 12963892.02 12910815.6 12026970.47 11307124.92 12343677.91 11854256.6 0 0 4932882.499 4733987.642 0 0 11811876.57 11835152.43 12032610.46 12502254.68 10886199.89 13483799.59 10770625.6 13341928.77 14803495.19 15940988.32 11162225.87 13889509.72 10755629.74 11887634.68 10643502.42 8908716.901 9044130.899 12465985.16 11783388.95 12086458.45 11170423.56 11781551.68 12141088.82 11709774.04 10330173.02 10410048.67 9098928.179 11459162.19 10580929.47 12347019.66 11850336.84 11824919.74 7278986.063 10097226.21 11928936.6 13825236.9 12719717.37 11061571.05 10780848.12 0 0 4192150.315 11137571.16 - - - - - 455.3329 27.5 4 455.3451_26.2 0 0 0 0 0 0 3501544.197 5235382.356 6213153.388 5091143.385 4848896.462 6773790.086 8265762.057 6345372.768 6498600.984 5017835.461 4607154.207 4696098.71 8110454.558 5962816.609 4525615.012 6144234.802 0 7116416.402 0 0 3982386.479 8025334.117 2276800.457 0 6172093.771 4456022.368 0 4506307.054 5194526.704 0 4511578.299 4650099.631 3722840.56 5509922.459 5015174.585 5241192.847 4315952.841 4523428.89 0 0 0 0 0 0 0 0 0 0 8391829.345 4353907.666 0 3244748.847 5379628.656 4501800.897 5757961.542 4877003.304 6618927.969 3553623.28 5326899.898 7464839.544 5013698.252 4954837.803 5847870.073 0 9850784.051 6159366.833 0 0 4797131.826 7117634.486 5612352.537 4782988.772 5422136.835 4180802.001 4651841.077 4153780.72 7089879.288 5278481.422 6033521.326 4054728.909 5045689.447 4482201.989 4597743.531 4288990.174 3721491.026 4797385.265 0 0 0 0 0 0 0 0 0 0 4861063.071 7047713.422 2942230.39 2748833.179 6750571.409 9214322.751 10035592.88 5143020.711 5674180.333 3959470.847 4997027.23 5532528.056 6005411.115 5015256.994 4268535.969 6261382.038 6825900.581 5672454.543 0 0 4482972.494 5594883.547 5104742.289 6167209.853 4575402.735 4723189.851 5593399.179 4289742.399 4680292.972 4996929.721 7986176.65 7135380.997 3716418.975 4387301.256 4364436.588 4759039.068 5172480.155 5976697.085 0 0 0 0 0 0 0 0 0 0 5196619.157 4622128.28 3273571.454 3620293.016 6046532.617 3093140.989 0 0 5443144.534 4376579.137 5479842.814 4538845.94 0 4287931.909 7118025.355 5370926.175 6814060.816 0 0 5325839.446 4193687.986 7974571.738 4948613.725 6386984.045 4766640.698 6538266.02 4807455.619 9790451.101 5043913.036 7061193.355 6602566.459 6853739.311 4656728.35 4690557.452 2312871.182 0 0 0 0 0 0 C15790;C15800;C16252 Cathasterone;3-Dehydro-6-deoxoteasterone;(22R23R)-2223-Dihydroxycampesterol M+Na;M+Na;M+Na Multiple NA;NA;NA 455.3451 26.2 4;4;4 455.8183_40.4 1794181.826 1171433.487 1608447.312 1057669.364 1568684.014 1283552.608 986941.1288 2658472.39 4950475.772 3194931.385 4756404.82 4687449.88 970905.9728 3496208.606 5132245.307 2553376.572 2570821.525 2756523.303 2678780.913 4494058.311 4853968.79 7312441.043 1331522.728 3338862.688 1172480.115 1091977.65 6127038.01 7111075.433 3355393.163 0 6580890.48 5351005.501 2811595.422 7877902.546 7681492.771 28833726.19 6403215.979 4826235.992 4367026.934 6274591.071 5692036.321 6254100.469 3306201.167 1949581.958 959208 1366451.21 0 1332355.865 0 0 0 0 0 0 4604342.568 0 0 5388459.058 8402600.342 10056734.16 8503897.391 6837419.946 8026999.54 3380241.027 7612420.336 6394630.415 5508387.086 9336711.077 11320022.37 8482735.752 9125180.165 11629990.07 0 0 11089185.71 9747707.442 4718920.243 0 7508376.757 5426756.532 7507795.071 7120793.077 7126508.885 12899736.22 13527102.43 0 8255035.705 3015441.259 3563775.67 6717712.858 3004155.97 7875810.411 0 0 0 0 0 0 0 0 0 0 2733743.814 6540412.244 0 3938326.82 9608619.173 11355293.57 6845688.187 2002902.218 0 0 4483505.736 8350740.06 11287599.44 4645461.693 6019145.712 11653163.39 12338305.58 10417362.82 0 0 971867.3218 18417412.79 9502089.033 3991425.098 6225041.792 3692640.969 12600460.56 0 4672617.663 7187770.799 14582748.34 10962122.88 9081605.733 5106823.695 3337484.807 8409686.193 6597753.118 5551373.117 0 0 0 0 0 2001697.551 2306481.454 0 872289.1116 848376.0102 5302713.121 3690643.097 3349834.6 2017260.838 3811034.148 2141405.806 23984408.6 32939274.68 7166679.057 3735876.078 8242444.429 4374656.058 0 3720393.306 2005959.822 3906591.58 5937541.019 905790.9536 857905.6963 4941875.115 2198744.952 3128092.691 3199290.764 2995604.91 8980878.516 3496646.132 4220847.789 6509581.538 11222861.37 3682632.084 1535099.237 3763968.652 3647283.116 2688040.12 1422915.69 987223.1047 1153081.529 1198796.535 0 0 1722468.555 C18123 2334455-Heptachlorobiphenyl;PCB 189 M+ACN+Na Unique NA 455.8183 40.4 4 455.8346_34.1 631365.0079 1267380.128 918975.5373 3222122.619 0 0 0 0 1378977.5 3913718.478 0 0 1058334.536 0 0 0 0 0 1916841.557 0 795234.5655 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1484231.297 0 0 0 0 0 0 0 624844.0582 0 0 0 909619.4367 1356372.864 0 0 2768692.682 949875.9494 1494016.835 1850803.51 1239971.592 0 0 0 2225320.718 0 0 1287540.127 0 0 0 0 0 1634983.501 0 0 0 0 0 0 0 0 0 3633414.469 464667.1343 870033.6237 0 0 0 0 0 0 0 2975410.393 4285937.484 4612810.724 0 1486301.841 0 0 977376.6373 0 819955.1203 1368273.046 0 0 0 2988551.07 0 0 1792339.27 0 0 0 2067121.324 0 0 0 0 0 1900891.356 0 1250990.574 0 0 0 0 0 0 0 1262554.566 0 0 0 0 0 1543876.941 0 0 0 0 0 0 0 0 0 0 0 0 0 617054.6995 429550.5111 1377073.117 929947.0642 0 0 0 0 0 916393.8652 0 0 0 0 594198.898 0 0 2208627.028 0 4419156.47 3060337.314 510212.0251 0 1553587.226 0 0 0 0 2219386.824 4692481.107 0 1343690.645 0 0 0 3161118.561 779924.3179 0 1513285.373 - - - - - 455.8346 34.1 4 455.8424_28.6 1516045.161 0 0 0 0 0 2047454.409 2729414.971 2369705.334 5248305.027 0 3297525.451 5853343.151 5135669.789 2371369.671 2237138.307 4554157.89 4130715.956 4951475.162 0 3037152.397 2738480.214 0 4056316.585 0 0 1785453.189 4805963.474 0 0 0 0 0 4074572.384 2336787.719 0 1960657.942 0 2354914.723 2911100.303 0 2429690.186 3277632.406 2479691.132 0 0 0 0 0 1800242.357 4488350.206 0 0 0 5058957.054 3260412.505 0 1774647.496 5888327.999 3078317.768 3451113.385 4049704.444 4444958.471 1598074.855 2509251.002 3201583.073 4423710 2973917.053 3801396.599 2011511.658 5578714.909 2532990.637 0 0 1530893.373 6431298.424 3189570.859 2525090.483 2946548.133 1975534.832 2111958.061 2781698.678 3689297.769 2127620.206 1844057.05 4339326.644 3100050.602 2324256.26 3160344.947 2358913.747 3669520.21 3594904.94 0 0 4143182.718 2569329.721 0 0 0 1517053.533 0 0 4860928.073 4533556.027 1416482.598 2166985.194 3681477.866 4863961.181 7216606.911 4971877.209 2679956.992 3329877.975 4791927.407 0 5056515.207 0 1874326.509 0 2953601.403 1976646.513 0 0 3453241.087 1677343.75 3584019.057 2797350.881 2176309.647 2877712.309 2735685.876 2690250.124 2459113.001 3377554.165 4778776.821 0 0 2326887.441 2605788.67 2578766.728 3876062.863 3310960.338 0 0 0 0 0 0 0 0 0 0 3607888.518 2036788.174 1786144.119 2601188.795 3923542.17 1904402.531 0 0 0 2592159.201 0 3224157.995 0 0 5571425.768 3821142.285 3508960.241 0 0 3390416.283 2587272.424 5716298.77 2261314.688 5185263.767 0 5749747.122 2823092.77 5551396.418 0 4024822.41 4530504.758 4285228.11 3189746.774 2721163.374 2166914.407 0 0 3165426.523 691566.7395 1494276.004 1510184.59 - - - - - 455.8424 28.6 4 456.0124_127.6 0 2773686.02 1963395.33 1455357.606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3867039.436 2614940.306 2929531.937 541449.4595 743936.4783 673138.7712 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3085436.236 2616184.946 1160250.009 1326740.051 1602124.333 1603751.564 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 629292.2683 455236.0258 609911.0611 1158992.793 1680503.874 1199245.204 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1473385.562 1077229.904 1091447.672 0 C08066;C08193 Butoconazole nitrate;Aurothioglucose M+H-H2O;M+ACN+Na Multiple NA;NA 456.0124 127.6 4;4 456.1812_78.5 0 0 0 0 481406.0009 678199.1457 0 0 1281066.026 650276.365 230591.7345 3173815.998 6241887.666 0 386623.3809 658376.0183 1267971.395 0 0 402285.1352 804915.3429 680911.5228 2868681.009 2033445.401 955963.099 857886.8625 3960527.755 1641518.782 1041657.892 3392511.516 2885247.554 2013230.863 2635699.108 1399231.283 1330982.102 6065143.403 6875853.41 3621035.547 1475831.153 3328178.66 2235987.295 2795652.846 918623.3957 982630.0387 1556174.817 1382160.45 0 0 0 0 0 0 505695.4768 570861.2613 0 1558690.501 591914.9105 605126.7598 825217.1203 2259273.607 903712.9131 1346623.819 2226851.018 1134450.732 752462.7116 892728.2996 771806.1481 2192308.062 1975001.553 2795832.499 984986.0616 1911719.972 830222.7944 838898.2032 4541447.113 946533.9601 1314213.603 1239365.119 1210587.52 3022470.169 1620247.951 1376095.525 2177866.679 6723140.597 887622.7162 10565154.27 2740689.662 1832967.91 1527576.632 3026422 1326818.882 2749496.221 1778867.471 1787786.312 0 0 0 0 0 0 225549.4273 296312.7253 834129.5469 561973.763 4052872.431 0 1460868.01 292361.1079 0 5452659.66 3207820.874 610747.1832 1472897.129 778794.6027 1673227.318 769279.0307 1075972.806 1687731.324 1460843.994 1221212.61 474062.8708 533050.9817 1480497.227 2142130.709 6806325.258 1655482.822 2040715.724 1219853.912 4682953.602 5917360.138 1547469.116 2332345.203 6647193.287 1183759.818 6059029.369 1175694.91 1495773.28 2201283.422 663072.7242 1317842.131 1893906.637 1749342.814 0 0 0 0 0 0 0 0 142704.2364 25886.97245 323523.4955 380638.5866 1501857.431 835674.3639 1350669.183 1708047.908 1346971.843 4624247.648 1137374.963 1879663.677 872932.5642 1641868.832 1177042.413 4359464.575 538908.0938 40299.54512 92839.20824 2049467.739 1644159.187 2517881.12 504953.7541 3314754.736 4044525.027 4566183.097 2796507.839 2098996.351 3110096.272 3323192.56 7447581.581 5102900.68 1938694.38 1051194.891 5599089.248 1689886.213 1564087.749 0 0 0 0 C07662;C17373;C17374 Sparfloxacin;cis-5-Amino-1-cyclopropyl-7-(35-dimethyl-1-piperazinyl)-68-difluoro-14-dihydro-4-oxo-3-quinolinecarboxylic acid;OA-6129 B1;OA-6129 B2 M+ACN+Na;M+H-H2O;M+H-H2O Multiple InChIKey=DZZWHBIBMUVIIW-DTORHVGOSA-N;NA;NA 456.1812 78.5 4;4;4 456.3163_27.6 0 0 0 0 0 1566971.031 2228063.027 3633003.885 0 0 5074528.766 4902495.646 0 0 0 0 2820995.725 0 0 0 0 0 1673495.983 7161347.514 1543035.206 0 4385795.345 5375926.894 0 14807313.44 0 4360990.791 1536706.414 0 0 13578745.26 4131901.145 3823313.887 0 0 4661648.838 4648965.193 0 3358743.302 0 0 0 0 0 0 0 0 0 0 0 0 0 6683961.505 3193213.791 0 4592129.804 3703731.662 6539789.116 0 0 0 8380825.117 0 5584705.941 4128936.929 5964593.295 9719332.685 0 0 5963444.567 7614485.823 8355527.559 0 5809248.343 0 0 2479041.135 7718076.242 0 0 1819012.511 4243224.863 4515979.712 3167798.955 4219270.506 2007295 6616752.433 0 0 0 0 0 0 0 0 0 0 3679046.407 3964619.421 1930158.785 4190545.829 7916874.702 10446971.31 10166294.71 0 0 2904857.856 4640669.796 0 0 0 7125053.29 8776143.467 5629415.933 0 0 0 1788223.146 0 4178901.177 0 3607622.784 0 0 2921095.34 2974410.23 4555160.892 7246239.313 8471094.311 0 1511453.433 0 4592034.841 4226110.866 4470118.252 0 0 0 0 0 0 0 0 0 0 6185184.301 2622095.424 2440849.306 2142271.533 4035285.853 0 7657772.923 11758324.58 0 3039952.533 7590940.912 4991831.162 0 0 9632444.413 0 0 0 0 6878933.72 3175711.865 2846015.416 5204121.191 6046576.66 0 6733089.792 4904649.004 4636598.35 0 0 0 2658804.528 0 4503586.317 2518681.392 0 0 0 0 0 0 C09229 Ochrolifuanine A;16-(1R)-2349-Tetrahydro-1H-pyrido34-bindol-1-yl-17-norcorynan M+NH4 Unique NA 456.3163 27.6 4 456.3343_27.1 2125455.073 0 0 0 2751470.214 2472114.229 14059300.68 21683914.91 24316144.97 22589573.63 25812671.14 27137299.45 35836065.76 27917251.43 24391478.99 25142134.28 20378065.98 22335104.28 34197284.82 24210867.04 22723529.01 25138197.9 2811007.556 31183809.66 2470716.003 2431995.287 21368551.43 42454307.55 19315605.85 0 35317623.16 20736132.1 3036945.398 23159908.13 23052958.37 0 26702478.69 15794339.01 19064464.1 32834605.79 24415026 19752262.29 21421762.41 21107870.69 2942664.783 2726125.589 0 0 0 0 0 0 281981.7986 256429.747 30052214 18275225.74 614671.8842 23205127.68 24714375.25 23421377.68 23554813.3 20728411.45 28899400.45 10167474.02 24602117.29 36924653.81 28195733.52 19340821.13 30023449.48 15506917.24 46652562.33 29556310.26 768127.5271 486013.2489 21019009.01 29025319.7 27170229.86 18995569.04 21581107.15 17612965.6 24405492.16 19012438.47 30846926 21266890.19 32130270.52 21548871.71 20314201.68 21041980.68 23000251.9 19583371.57 19947985.76 24166307.3 787066.8736 607856.5156 0 0 0 0 0 0 1862587.126 1347441.575 22853878.15 28165919.82 13969969.12 15432025.93 31801138.84 38137467.49 46731673.43 27119164.55 21581336.36 16067484.71 23433817.42 35343119.9 33330356.1 21918358.16 20730554.71 32195195.92 25182819.36 26684370.24 1946692.75 1833211.005 18718909.56 24690352.79 21383066.47 18370005.99 19901193.49 22103152.18 23697131.05 18203570.68 19381292.54 21286578.07 32307960.07 33980256.69 17955311.61 17689291.48 22204236.74 20981801.1 23367628.83 27894613.47 1566029.299 1305361.895 0 0 0 0 0 0 4803923.768 4623368.408 23277879.1 22287329.61 17280593.48 17233628.28 23531273.86 17402660.9 7200079.86 0 35287486.31 20116119.9 22694990.1 21737061.22 4699994.261 14628740.56 33378016.11 29981589.58 39281972.09 4697940.679 4527510.445 27396830.2 20864336.34 35159880.62 22418978.48 24852385.43 28203555.18 27872005.98 22167243.83 44477561.64 18756054.26 29736015.95 26586918.17 29596499.54 24888674.7 18880665.38 11715748.62 4595813.513 4745660.156 0 0 0 3438391.519 C20368;C20370 transoctacis-Decaprenylphospho-beta-D-ribofuranose;transoctacis-Decaprenylphospho-beta-D-arabinofuranose M+2H;M+2H Multiple NA;NA 456.3343 27.1 4;4 456.353_26.8 0 0 0 0 0 0 6738804.794 16988224.63 17973635.77 13060240.66 21639590.01 25779477.34 31090983.18 14882428.34 19012886.35 14509667.28 15261126.71 16319572.43 22396085 17793674 19062284.56 17492364.21 0 40852702.43 0 0 26014672.44 39335874.11 10886334.61 0 25970089.16 22117549.15 0 16679740.55 20575741.02 0 22667525.67 13760252.51 14259918.8 24754612.97 21336322.35 17680951.03 12986593.79 15415595.58 0 0 0 0 0 0 0 0 0 0 23168773.26 11663506.46 0 22579796.56 22008551.28 14370522.72 17873371.74 15972343.6 23164059.25 11809145.9 17537162.36 29411429.04 24199495.4 15584029.38 27527958.18 16933791.99 44065953.69 27150290.11 0 0 21509909.49 29141929.3 28922707.86 16364307.35 23041231.81 14374304.08 19192597.08 18701097.56 30227604.56 17796471.58 22405388.04 19434457.25 16159003.46 20235248.1 18920939.42 16275133.13 14414979.77 22724419.17 0 0 0 0 0 2698306.736 1422137.623 1488220.833 0 0 19958175.48 25400933.38 15227879.36 14536741.01 27086884.58 41205919.29 44405736.26 20774170.03 17913148.74 13484879.02 19854277.82 25304203.99 28965782.06 18949973.1 17995271.43 29059392.16 19181704.61 21631654.91 0 0 19608242.05 20799614.45 20454766.68 13386302.21 17073190.52 18256772.76 23804155.99 17684433.13 17535402.58 19045556.14 30480555.69 33483633.81 18037755.4 15445142.23 16393010.33 19715164.27 23071072.48 27403623.18 0 0 1876116.044 3058138.939 2855282.245 3429196.888 3678008.749 3219381.456 0 0 19122627.27 18396877.2 11296758.51 15665194.02 22187655.39 11698505.24 0 0 27416836.44 16034602.87 20300394.43 20871429.01 0 14809704.59 31460970.03 22513987.64 33852908.26 0 0 24231959.96 17785538.57 29161461.61 20532762.79 27169043.75 22677166.86 30526509.44 22260126.39 42358868.38 24690507.93 23344709.79 21990771.91 25286854.89 21329494.1 17092799.97 12431279.75 0 0 3227367.911 3360409.965 4211260.236 0 - - - - - 456.353 26.8 4 456.6019_57.3 0 2505071.294 1218402.878 1484688.921 0 1482760.099 0 0 0 0 2667891.698 7595849.211 3026592.879 0 0 2431539.373 0 0 0 0 2018312.772 6644909.385 5759103.371 0 6256108.371 16788274.9 0 0 4010900.575 13792292.71 0 0 0 0 0 7505290.382 7379947.4 0 0 0 69875.93963 0 2728696.986 1489325.593 75016.16757 6043810.734 1626960.911 1636475.618 3562719.148 10818667.11 4097964.923 4405557.692 0 335985.7092 0 0 0 0 0 0 0 0 0 0 2886278.284 0 0 0 0 0 4023701.461 0 0 0 0 0 2633256.277 0 341598.5186 2502490.574 0 0 1548970.964 458181.2619 0 17319644.98 0 1600708.192 0 1680934.519 0 355940.6892 504078.3863 559551.2029 3568577.672 3695376.931 13062778.24 13201227.37 3119880.579 3321037.522 0 716469.0068 0 4829093.387 0 0 0 0 4927753.808 17583756.13 14728103.5 0 11560789.45 0 0 0 0 0 0 0 0 0 0 0 6119501.103 2069544.541 0 0 8397371.419 354201.7953 0 0 0 0 0 3976508.186 0 0 2235161.748 0 0 0 3919542.827 2896379.472 12323491.84 9088021.98 2981156.68 2541353.597 0 0 0 0 0 0 0 5433450.078 11848135.57 18332516.15 0 0 0 1307819.64 0 0 0 1726557.813 0 0 0 2822220.227 0 0 0 3477739.404 2546330.137 2664406.005 0 0 0 0 0 0 0 0 7679306.111 16463565.38 0 2160617.712 1962830.88 9694353.843 33904.7665 - - - - - 456.6019 57.3 4 456.6982_56.9 2275519.13 11629202.67 9902851.431 10563638.13 3051347.119 3570647.161 3549593.397 3593509.605 3216170.229 4269647.406 3426381.968 3504318.72 3345524.451 3105372.337 3994038.443 4113475.443 4325803.282 3638604.255 3939445.424 2863941.548 3253912.566 5031281.737 3351577.089 3677644.306 4558200.47 3664106.923 3615937.518 3057898.685 4213795.03 0 3828199.561 3446750.338 3050977.544 3984968.445 3713196.908 0 2332018.263 3938544.164 3659886.483 3784968.188 3984404.842 3879414.045 4638463.867 3612042.416 4391311.098 4822011.855 12803019.5 12502939.32 16630605.35 13221528.13 10777151.03 10933826.79 3327326.714 3118809.464 3763064.129 3606367.212 3877522.168 4530523.324 4235090.999 2498565.975 4239734.706 4503151.511 5227857.632 8289470.651 3615844.34 3789422.776 3328058.466 3902569.528 3595693.144 3639427.826 3941726.586 4508125.639 3411808.558 3649697.593 3980128.504 3376026.243 4069583.733 3495462.122 3066940.868 3808007.26 3560043.74 3915190.478 2798259.982 3720457.703 3848311.138 3460237.068 3925967.384 4041025.748 3669075.457 3277205.635 3911917.087 3520205.421 3430742.025 3662704.281 11030472.93 12661390.73 13961694.96 11192682.85 13310154.1 13224906.91 3337983.15 3285784.556 3571518.467 4118292.791 3485352.368 4071349.68 3472004.972 4158844.292 2861353.083 1575545.665 4643980.321 3160433.649 3842229.144 3667990.915 4796658.769 4701489.256 3807687.457 3860333.83 4150877.667 3653638.98 3597342.535 3140919.272 3332641.671 3614186.172 4746100.058 3469188.556 4167749.846 4721345.398 4613027.173 4165588.048 3442096.396 3170742.592 4111917.119 3085657.762 3227368.57 3644758.262 4210920.561 3746188.907 3861260.897 3713257.077 3208052.878 3579092.914 12959519.18 12848878.65 13082399.88 11787741.79 11787680.64 12633100.49 3463924.3 3382152.598 3633436.769 3068261.99 4709927.918 3913464.95 3565936.231 3553585.276 2037475.962 0 3790582.404 3634213.095 3676008.376 4041260.175 3138176.64 3050517.289 3755328.467 3231708.437 4233212.465 3188234.493 3676188.1 3727769.892 4601317.213 3087422.186 3281754.129 3600704.373 3861047.036 5798693.674 3420207.121 3314523.011 8284794.344 3204706.6 3231835.798 3555482.85 3171469.828 4233178.682 3906277.004 3350775.564 3842355.744 12769859.28 13680564.87 11074239 4116641.203 - - - - - 456.6982 56.9 4 456.8355_29.6 0 0 0 0 1235343.344 0 5232897.013 3758986.252 13794638.18 8575902.546 4828639.112 12342068.77 13178794.69 10753462.4 8637020.496 8847655.603 6047514.786 3543248.105 9547167.194 3640230.41 6672467.193 14306856.5 0 10676189.63 0 0 4423089.572 15231051.13 9305991.774 0 9057080.269 7483622.914 0 10063695.56 13225126.73 0 12808553.24 9072287.235 7039048.841 12322671.91 8889726.703 8535226.22 10116142.34 11736120.65 2205812.382 1803383.24 0 1046980.748 1732080.656 0 0 0 0 0 11785386.38 6839119.26 0 9143016.271 12357268.61 9992022.55 14016312.84 8689528.289 13457622.67 0 9635510.206 13344750.35 11291225.57 7255592.175 10296716.45 6274710.851 19615584.61 12278101.39 0 0 8385019.595 10947230.55 10738243.12 6259392.403 8052812.376 5569650.883 10424401.51 7880914.099 12586788.77 9161594.768 12056405.19 11231299.7 9119796.658 7781853.215 8229847.345 7259903.815 8658201.64 9304582.676 0 0 0 0 0 185276.5011 163494.5017 529709.2835 0 205976.0234 10977515.52 13161799.26 7933729.307 6527266.096 13072628.45 11853141.65 14931771.15 9634317.091 9136904.345 5533623.733 13816017.1 12427178.02 12222402.9 9052776.969 10804023.47 5711131.05 14535884.58 9567219.405 0 0 11434410.9 11932969.23 6217701.97 7266541.368 9415894.536 9119535.99 10510993.38 3803622.138 9007784.892 8728111.956 10734013.13 9702472.049 9981162.145 7416145.505 9567369.96 6217980.075 7131630.434 12542376.33 1118213.021 196481.8912 554209.402 0 556257.4645 635994.3232 0 0 659586.2575 695662.4707 10631071.38 9186733.814 6590285.123 8393393.022 7463914.224 7630908.302 0 6410187.757 11462024.55 8288779.937 8823311.035 10776543.47 1355111.265 8544240.672 10294715.12 9683648.993 11168985.94 0 0 8822591.168 7476818.155 14194562.89 7397489.473 13696475.75 10170691.88 12239587.85 9074480.29 21047974.36 7694476.884 12768193.09 11615917.7 9034933.912 8708891.422 8915175.9 5434625.682 0 1201135.984 1057747.701 1454412.641 1437079.214 0 - - - - - 456.8355 29.6 4 456.8806_59.1 1409222.287 2975936.438 2280380.301 2441825.729 4285615.832 4337743.756 3681598.827 4387013.12 2355525.922 3026619.272 0 5265029.032 4012613.832 2165603.312 3658245.871 5919107.54 6088029.354 5493629.767 5560788.755 3134142.377 3349315.564 3652653.22 5222021.329 6725599.755 5078057.829 6119243.138 3629526.948 3196712.815 3066556.454 0 3625365.835 3498669.122 4291229.897 5058935.747 3957149.056 0 1415498.168 3857349.597 3872757.074 4501758.825 5368050.58 4961576.11 3622744.667 2974530.496 4584134.909 4012733.95 2411330.306 2590811.741 2096680.037 2149144.627 3659018.158 3982833.645 5689264.418 5527502.575 4541809.878 3590956.264 4484099.447 4537124.619 5810173.607 2127718.31 6082298.524 4362150.953 4899783.343 6788875.109 4650888.674 3783575.399 2620246.472 3510856.044 2669620.447 3136588.137 5895638.443 7626641.754 2746477.993 4563522.057 3543495.951 3273492.628 5530587.291 2712090.768 3100623.433 3791221.664 2711918.133 3905975.75 2401700.976 3390598.255 4110027.939 2016680.072 4420747.624 3661241.097 3553327.762 3492249.55 4147865.07 3370447.83 3979595.864 4172835.997 3272709.131 3136750.987 1730291.096 1837471.97 2854329.501 2827573.687 4392078.575 4247237.045 3140600.375 3752121.505 3710678.588 5107785.819 3037618.174 6993304.921 0 0 6814459.709 2704330.189 6947755.01 2590790.069 4489265.945 4826899.03 7217981.272 0 3067493.773 2770664.036 4096634.99 4412229.395 2676230.4 4170716.682 6602843.054 4339535.113 4207900.109 5091969.714 3381846.024 4123164.499 3978162.447 4117560.09 0 3137996.62 2555715.77 3628332.863 2386834.389 3257837.373 2971442.645 3472131.749 4483506.679 4146013.342 2887085.363 2734674.764 1311300.209 1428888.98 2504963.656 3266218.703 4409212.148 4875148.144 3941551.934 2188191.549 4219181.022 6287114.287 2855837.57 5246304.904 2047254.929 5165480.61 3965894.039 3253350.096 3508438.785 3882424.588 2282263.818 2403019.955 4544287.468 2824663.472 4440122.857 4188430.835 4750670.263 5848226.737 5788285.017 0 4152569.848 3441495.979 4788230.928 3253391.277 4663039.693 8570975.236 4739057.758 3362098.56 4472099.225 3342225.506 6352360.272 3418666.977 3124504.016 4211315.305 3534148.263 2709156.3 2871221.068 1705347.186 2572286.503 - - - - - 456.8806 59.1 4 456.9406_69.1 1459510.36 0 440013.0798 381348.9488 2235988.654 2040448.653 1115141.399 4037318.837 1376847.936 4094886.667 4352503.462 2298523.205 2297539.073 1935153.063 1266314.919 2817282.876 781717.8962 944566.2779 1756623.419 1969044.064 5018299.599 3057931.924 879199.0176 5286219.079 2685760.674 4523625.323 902607.3327 2847051.864 3126889.184 0 1519555.911 1624764.399 953431.3027 2125751.096 1645015.407 9414611.854 2337570.484 2659050.611 3038131.781 1352561.703 4371191.325 1465477.819 2603245.196 2361790.607 1407739.856 1043590.178 0 318123.5316 0 0 0 0 2564031.008 676843.1195 1085512.93 3841211.59 3057404.242 2783301.115 2892671.547 2767696.568 5347131.905 1171325.544 3127931.582 6412820.614 4283484.664 935215.8685 1587008.836 1956982.419 1810936.38 1760745.773 4157713.38 5011178.895 2287068.325 728347.4406 4075137.815 2065632.047 783618.9918 1612443.227 3586687.391 1234792.45 1494400.596 1549237.749 1887717.897 1396208.465 979036.9859 3484666.616 3512680.355 898831.5513 1556404.482 2000339.277 1126827.944 1199695.741 968138.1427 917605.1618 0 0 0 0 0 0 782271.3392 718535.4747 4048454.975 870685.0256 717560.1521 2897167.689 4819388.06 0 1562699.159 933580.9861 0 2142205.125 6061977.191 4009520.391 0 1135682.64 6999003.891 0 2004477.463 1765940.875 748723.0203 2222729.424 1952621.012 643659.0189 1086661.877 1786847.038 2761531.877 2877206.37 3286081.812 1716450.584 1950456.243 1068050.5 4015666.698 1367836.613 4970789.915 1717808.243 4423352.308 1626239.033 3439597.894 2809661.037 1114700.473 1066801.64 0 0 0 0 0 0 681027.9723 765065.4884 2232026.597 2266042.015 1025243.058 4638543.23 3105928.911 2139256.514 9147717.07 7844192.476 1267287.949 2853590.965 2648917.091 1829876.867 991255.3098 2616529.463 1250529.128 1742795.332 2316038.893 2446303.499 696214.0548 0 1221297.065 1475319.438 3136034.75 1830757.704 1580946.689 4157214.856 1234773.355 1057496.081 976231.5019 5001463.424 1712854.65 1227364.782 2468081.449 5433080.847 2552260.487 1824776.889 1529304.439 612115.2894 0 0 596376.2336 - - - - - 456.9406 69.1 4 457.0081_126.5 0 1265772.795 673575.3192 787411.2686 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2164699.424 1337631.381 1731718.632 335249.2282 0 392898.972 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1716544.942 1092509.067 480729.3703 603844.269 717014.4412 642531.2737 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 419612.4955 0 466492.7905 496076.4974 1228092.878 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 641447.2421 0 473217.2069 0 C07766;C11319;C18443 Polythiazide;35-Dinitrosalicylic acid;Imazosulfuron M+NH4;2M+H;M+2Na-H Multiple InChIKey=CYLWJCABXYDINA-UHFFFAOYSA-N;NA;NA 457.0081 126.5 4;4;4 457.0443_71 140536.59 0 0 0 1204114.001 1314960.917 0 160646.147 372757.9269 850592.6674 920873.8594 435241.1343 197312.7292 781725.526 110719.9903 549689.1981 156740.1025 0 360762.5051 289797.6953 1174667.719 631955.0084 368002.9119 278522.2029 1189910.776 1263389.787 582591.3809 825098.0447 419733.3935 0 241751.4876 295178.4097 156626.0662 74629.74175 399375.5074 593721.3269 555655.699 329415.7178 170124.967 294710.2605 182838.5176 311499.1095 716811.5441 615176.9628 1108714.506 1157841.058 0 0 0 0 504076.7979 463872.6931 324332.5669 321269.2514 332315.745 754774.1449 283557.9944 0 0 480001.5586 0 0 416648.6738 0 772097.9861 258216.7627 0 496200.4043 350010.092 0 456275.9608 0 375510.075 314785.2033 432725.0542 504584.2834 815871.3369 265219.571 283950.0128 1050592.09 1160904.366 328680.1475 522098.4964 387233.8207 357671.3615 371315.9323 389401.1314 0 359313.3028 648723.6594 287264.3496 503093.9658 802459.9035 754520.9205 469529.5501 491254.8824 0 0 0 345993.8983 208096.4373 197464.539 339120.5062 0 822136.3893 0 244053.2644 0 264568.6022 0 0 452162.1086 511183.8971 837894.0147 0 263825.5474 0 710806.2448 750296.2299 474673.1564 144495.5398 226454.2141 621748.2898 0 38264.3725 646778.1583 993082.7661 359981.7022 650994.3864 541423.2553 949134.4522 213393.7426 452944.0724 54862.05513 1236294.6 362576.7198 597529.567 538850.9347 1198946.234 557913.6678 1082284.468 1069011.078 0 74297.9369 0 0 0 0 0 0 375013.0336 0 0 22008.64723 748353.0474 493657.9144 0 283273.8953 149987.4341 409151.9793 712703.4483 1243243.654 546194.6865 0 273749.1782 570907.4876 389111.0797 0 0 541983.3839 761728.8223 743343.6637 43256.96107 1136767.134 1262403.537 834824.4945 862889.5527 263810.1794 468061.1277 1023168.453 1079294.214 467537.387 225950.4184 943765.7233 633365.4443 649397.7285 659715.3803 0 0 0 247268.9997 C19029;C19140 Fenazaflor;Tarzol;Phosacetim M+2ACN+H;M+2ACN+H Multiple NA;NA 457.0443 71 4;4 457.0891_98.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311686.0967 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 443058.4215 578968.3522 235536.0114 442825.2509 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204452.3706 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230656.2645 0 0 0 0 0 0 0 431984.8195 332035.0629 0 0 0 0 0 0 0 0 0 0 0 0 0 412976.6344 0 0 0 0 395372.4866 448521.3092 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329647.2319 146541.5615 0 0 0 0 0 336191.2878 713033.8263 809194.7424 0 0 171581.4211 0 279514.923 0 0 0 0 0 0 0 0 0 0 0 0 806914.3005 495953.2597 0 0 0 475967.6114 0 0 0 0 0 0 0 0 0 0 363297.4498 0 0 208791.3978 0 0 0 130723.4219 C01107;C10061;C13671;C18911 (R)-5-Phosphomevalonate;(R)-5-Phosphomevaloonic acid;(R)-Mevalonic acid 5-phosphate;Euxanthone;17-Dihydroxyxanthone;(S)-F-Willardiine;5-Fluorowillardiine;(R)-4-Phosphopantoate 2M+H;2M+H;2M+Na;2M+H Multiple InChIKey=OKZYCXHTTZZYSK-ZCFIWIBFSA-N;InChIKey=KDXFPEKLLFWHMN-UHFFFAOYSA-N;NA;NA 457.0891 98.8 4;4;4;4 457.2149_94.1 0 0 0 0 676953.5647 714390.1827 0 0 0 0 0 0 0 0 0 0 0 0 0 0 481949.2363 0 114245.7358 0 1243620.707 1548589.841 0 0 0 0 282379.7624 385665.5344 612299.5365 0 0 915099.6567 845307.543 154601.6287 0 486767.96 0 628734.7215 181400.0833 27110.7 1457905.444 1588700.792 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 538756.949 269286.9643 533473.9066 749187.9936 0 0 0 0 333838.1213 0 330607.3148 465813.8203 987098.1628 0 377924.6728 0 0 0 653508.8993 340614.8313 0 937865.4507 895622.0613 0 0 0 0 0 0 81745.6984 0 0 0 579005.4919 0 0 0 0 0 520506.0401 0 981778.1888 0 0 0 0 480636.6933 0 0 0 0 0 238933.2946 1210482.245 581447.8442 0 0 1195372.513 792397.931 767816.3417 263006.959 2189556.695 0 1070461.086 243160.4956 0 438573.6801 0 580524.6782 1262187.8 1267064.705 0 0 0 0 0 0 0 257772.7686 280496.53 0 0 0 444518.4436 280328.4903 0 0 0 428220.7574 633130.1679 774405.6549 485310.3716 106788.5131 0 1755273.933 0 129788.7317 35067.60644 840449.3025 677410.0747 0 0 789073.3271 985984.9715 1707073.965 791590.7468 181879.3089 863866.3 983041.1006 894047.3288 774562.4342 348888.2583 329260.9605 1745315.703 691623.5778 813487.8799 0 0 0 0 C06071;C09103;C11648;C14992;C18436;C20166 Deoxyloganin;7-Deoxyloganin;Grayanotoxin I;Rhodotoxine;8-Epideoxyloganin;3-(Acetyloxy)-9-mercaptoandrosta-35-diene-1117-dione;Tebuthiuron;Naltriben;NTB M+2ACN+H;M+2Na-H;M+2ACN+H;M+2ACN+H;2M+H;M+ACN+H Multiple NA;NA;NA;NA;NA;NA 457.2149 94.1 4;4;4;4;4;4 457.2704_12.8 344293.3541 968467.97 851290.1948 790648.1211 585319.8467 474962.4022 879967.1527 475836.9894 550037.5809 793141.4195 504803.8656 506054.5415 438701.6618 873341.7116 417445.81 461991.7744 441728.0879 904817.9928 515306.1602 519020.3372 409045.424 402890.6976 408146.6769 933967.6787 381006.2866 415304.4404 377813.9628 1255824.633 255982.997 6618800.697 308347.0947 354200.1079 268299.6977 289040.9442 415976.0847 18297851.16 249089.3814 138962.261 486117.0132 169196.725 82528.43359 93044.82141 72558.05878 38944.4346 93544.12535 118535.898 372708.9827 408778.0548 756218.6987 927142.2715 720413.7165 459249.3502 176860.8924 0 0 7507.343578 0 87288.97873 94409.76747 0 0 83825.66323 1415562.896 0 0 0 0 14610803.55 132942.5556 163795.0081 106069.9784 42847.63397 864901.4624 183478.7338 210201.573 0 162716.0356 0 74663.71068 45385.29709 0 10450624.41 0 29596.1893 122295.4038 90802.44568 925159.14 749454.2689 249192.8886 7953889.888 1028449.623 295066.4154 119225.4189 0 224969.0242 295992.0677 620394.5404 447083.3015 426910.7911 392071.3226 502557.6603 504000.3003 364451.2997 373218.8528 374228.7364 437850.87 384415.7301 0 360885.2094 534354.986 370428.8685 506888.9708 441302.1237 801564.949 0 360355.1945 547082.1253 0 382541.0477 420477.802 438732.979 372972.0478 478711.4507 364041.0289 377326.736 363176.9439 422587.1543 368270.9762 446850.0592 27108972.05 503401.2228 370481.6916 370311.0874 475237.6223 450781.2708 536008.7396 483095.7626 273969.0096 985892.0008 382325.9188 489964.7202 413543.7079 376131.9718 402435.1664 420349.8489 193704.7084 81168.31144 23092.30061 502772.6994 0 0 0 0 276281.0698 0 0 11489487.29 26037835.05 993182.7007 927107.2343 1374910.433 0 0 0 1943714.003 0 0 1422381.728 1088867.301 0 0 0 1080534.306 0 1447118.45 0 0 0 0 1313972.383 0 0 0 0 0 0 0 0 0 0 0 C01552;C05952;C12334 Amastatin;Leukotriene E4;LTE4;(7E9E11Z14Z)-(5S6R)-6-(Cystein-S-yl)-5-hydroxyeicosa-791114-tetraenoate;(7E9E11Z14Z)-(5S6R)-6-(Cystein-S-yl)-5-hydroxyicosa-791114-tetraenoate;Militarinone B M+H-H2O;M+NH4;M+NH4 Multiple NA;InChIKey=OTZRAYGBFWZKMX-MPWKMEBCSA-N;NA 457.2704 12.8 4;4;4 457.3244_28.6 2784187.344 0 0 0 0 0 5338629.114 6674380.959 7500338.095 6042876.999 8309593.876 9012069.151 7113644.605 5885039.574 6220835.409 5659186.777 5589277.527 6370391.551 7702549.485 6433979.377 6720059.298 7164009.18 4466187.307 11260001.27 0 0 8536902.12 10354328.08 5418662.562 39931939.76 6643230.928 8883375.255 6022029.315 6730459.023 6870894.786 43214532.01 6949396.113 5762626.603 6019707.015 8659152.186 6525791.779 7333967.976 6042138.468 6946889.295 0 0 0 0 0 0 0 0 0 0 8170051.228 0 0 12556231.61 4722271.727 2691496.689 5233726.965 6449358.623 16048314.33 1617806.809 5398419.783 15539513.08 13055459.82 5120771.747 11389638.45 7923587.476 23275658.92 20661990.64 0 0 12106509.86 11699367.69 16137204.89 8817172.614 9854155.21 7227341.247 2808181.631 8107463.166 16799577.2 3187945.009 16367919.68 6723700.324 3916653.489 10611034.67 6409094.312 3587647.788 5641564.388 8621268.215 0 0 0 0 0 0 0 0 0 0 2964767.961 9400378.785 2108618.897 3859273.827 9126855.967 23598033.18 27272976.44 5401274.537 8421868.574 4562868.014 11658414.26 16048501.48 15872374.93 8196052.84 16250216.8 24823412.89 8882743.004 10635154.77 0 0 5627709.823 8493021.931 5519984.808 0 5253812.488 7229066.455 8517488.736 4139984.393 2446654.15 3433305.811 9157618.144 17935579.35 3429755.573 5331200.678 1330190.6 7297653.546 8661566.835 14027002.04 0 0 0 0 0 0 0 0 0 0 9228619.934 6499407.38 5869332.727 4535162.393 6769357.307 3598626.082 36831397.81 40244503.43 10185263.69 4719385.872 10916075.19 7439696.424 0 4596871.46 8041783.316 8504698.606 9150323.398 0 0 6925213.67 7158884.356 8489583.758 7597603.058 9207548.061 10223954.8 6492186.896 9026409.531 12200901.71 7749575.201 6210191.959 5709892.764 7321564.882 7338498.57 3294893.08 3173225.922 0 0 0 0 0 0 C01301;C04554 3alpha7alpha12alpha-Trihydroxy-5beta-cholestan-26-al;3alpha7alpha-Dihydroxy-5beta-cholestanate;3alpha7alpha-Dihydroxy-5beta-cholestanoate M+Na;M+Na Multiple InChIKey=USFJGINJGUIFSY-XZULNKEGSA-N;NA 457.3244 28.6 4;4 457.338_27.2 0 0 0 0 0 2956121.848 3236693.122 2203211.449 2613720.71 2378020.985 2357693.085 2493741.978 2842904.966 1610488.667 1744924.862 1684679.341 1776204.781 2141950.36 2053463.059 1545491.32 1754022.265 2507538.121 0 1230825.444 0 0 1835911.93 2631641.385 1425689.712 0 1571397.305 1800909.024 0 2363517.069 1845673.188 0 1862760.004 1729350.841 1323285.371 1782275.75 1839990.493 2308804.026 4656754.912 1728167.921 0 0 0 0 0 0 0 0 0 0 2285901.626 1338300.544 0 1191994.432 2746583.957 1869433.409 1697316.242 1806920.946 0 0 1876684.136 3298069.869 2164634.887 1734318.744 3141653.646 1237673.483 5381687.038 2302330.251 0 0 1721403.845 2143763.582 3113976.534 0 2665761.737 1928928.607 2450189.915 1838763.682 4057341.506 2687292.07 2831951.53 1873735.116 2043982.561 1640595.478 1371891.586 1518873.226 2245720.31 0 0 0 0 0 0 0 0 0 0 0 1821717.112 3578063.642 1870003.691 1580499.274 2196254.043 2193258.407 5691953.215 0 0 1639734.135 1198154.844 1771032.58 1537276.094 0 2168929.315 2856576.684 1900146.232 2451673.033 0 0 1562907.323 2576447.117 2643588.648 1746929.566 2490175.161 1967246.727 1708077.492 0 2923754.691 1877488.221 3625381.314 2366018.519 2487443.22 1800487.006 1285887.382 2357185.497 1725430.826 3875106.544 0 0 0 0 0 0 0 0 0 0 3209556.427 2752647.335 1645467 2846924.248 2504073.515 1560680.081 0 0 2394787.11 1789704.378 2246138.927 1397964.858 0 1702717.404 0 2355501.926 3564838.118 0 0 0 0 3001087.436 0 2583399.772 2408419.402 2521480.965 1483704.927 3855172.746 0 2464428.893 2180223.308 1636528.571 3000848.025 0 0 0 0 0 0 0 0 C03070;C05108;C05442;C08817;C08821;C08836;C08840;C11522;C12158;C14991;C15345;C15776;C15782;C18193 3-Oxo-5beta-cholanate;3-Oxo-5beta-cholan-24-oate;14-Demethyllanosterol;44-Dimethyl-5alpha-cholesta-824-dien-3beta-ol;44-Dimethyl-824-cholestadienol;Stigmasterol;Fucosterol;Isofucosterol;delta5-Avenasterol;Poriferasterol;(3beta22E24R)-Stigmasta-522-dien-3-ol;alpha-Spinasterol;Spinasterol;24-Methylenelophenol;4-alpha-Methyl-5-alpha-ergosta-724-dien-3-beta-ol;Myxalamid A;3beta21-Dihydroxy-4414-trimethyl-5alpha-pregn-8-en-20-one;3beta-(Tetrahydro-2H-pyran-2-yl)oxyandrost-5-en-17beta-ol;Androst-5-ene-3beta17beta-diol 3-tetrahydropyranyl ether;4alpha-Methylfecosterol;delta7-Avenasterol;7-Dehydroavenasterol;Vitamin D5;(5Z7E)-910-Secostigmasta-5710(19)-trien-3beta-ol M+2ACN+H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+ACN+H;M+2ACN+H;M+2ACN+H;M+2Na-H;M+2Na-H;M+2Na-H Multiple NA;InChIKey=CHGIKSSZNBCNDW-GKBRUXRCSA-N;InChIKey=HCXVJBMSMIARIN-PHZDYDNGSA-N;InChIKey=OSELKOCHBMDKEJ-TWYKRBRKNA-N;InChIKey=OSELKOCHBMDKEJ-WGMIZEQOSA-N;NA;InChIKey=JZVFJDZBLUFKCA-CMDGGOBGSA-N;NA;NA;NA;NA;InChIKey=QLDNWJOJCDIMKK-XLFBYWHPSA-N;InChIKey=MCWVPSBQQXUCTB-OQTIOYDCSA-N;NA 457.338 27.2 4;4;4;4;4;4;4;4;4;4;4;4;4;4 457.3565_27.3 0 0 0 0 0 0 2111365.818 3577516.751 3640679.056 2727795.517 4382138.622 4743906.595 4741769.722 2983110.449 3962093.719 3285768.115 2955386.901 3299129.863 4693045.442 3642523.427 3568173.083 4272551.209 0 7385310.343 0 0 4627236.026 8696867.866 2537285.572 0 4978679.609 4042937.472 0 3657086.185 4151998.599 0 4128885.431 3790716.793 3093212.476 5110095.659 4071599.8 3843203.122 3265283.093 3353455.821 0 0 0 0 0 0 0 0 0 0 4444644.672 2076234.26 0 4708483.293 3711535.824 2884073.49 3430016.801 3200631.267 4155008.117 2225151.344 4102661.225 5803505.162 4974929.93 2899951.439 5689081.421 3260161.999 7967081.322 5053633.153 0 0 3675697.567 5370967.059 5263166.597 2704171.44 4674360.05 5254761.642 3629251.069 2724254.248 5640311.732 3436975.984 4065073.325 2603307.22 3131437.238 4263008.13 3397460.532 3215677.248 2242167.73 4516735.006 0 0 0 0 0 0 0 0 0 0 3761254.177 4331911.645 2842393.358 2683094.466 5206424.822 7923432.06 8586930.064 3008651.37 2800093.31 2443684.894 3136200.269 5061634.465 5744635.275 3732158.26 3108174.917 5095354.106 3851923.604 3992922.765 0 0 4233945.828 4289259.039 3620195.957 3112605.874 3384648.932 3335611.312 4981442.842 2883673.806 2994770.304 3388255.455 6110481.509 6071944.177 3409932.367 2899789.238 3084016.909 2952337.447 3954267.614 5176020.904 0 0 0 0 0 0 0 0 0 0 3849989.479 3059538.075 2070365.949 2985220.523 3671585.706 2188203.913 0 0 5571465.662 2991312.576 3776406.872 3456129.545 0 2910591.314 5871016.352 4020710.046 6772107.567 0 0 4490422.02 2902135.764 4666876.801 3749213.343 4933186.674 3957860.072 5252048.226 4024762.443 9032975.53 5124993.701 4399397.645 4257808.267 4335306.991 3892453.656 2931963.082 1803840.748 0 0 0 0 0 0 - - - - - 457.3565 27.3 4 457.8161_69.8 1505314.5 0 951862.6455 982838.869 756811.0649 930608.6867 0 0 0 0 0 0 2238585.665 0 0 274719.3067 0 0 0 0 0 0 321799.9857 0 449704.6709 336820.7322 0 0 0 0 0 0 0 155481.7785 0 0 226079.696 204332.5993 0 0 0 0 0 0 0 462975.7053 1215942.211 0 0 0 0 0 1843679.528 0 0 0 0 0 0 388436.4815 0 0 0 757429.6805 0 0 0 0 0 0 0 0 175458.961 159455.7405 0 0 0 0 0 0 0 0 0 0 0 1087312.264 211934.7895 0 0 0 0 0 0 0 0 878478.2565 0 0 0 415606.2034 229890.301 221395.7645 0 0 1276977.826 0 0 0 0 0 2003604.979 0 0 0 0 0 0 0 0 0 0 191854.9371 0 303867.9459 0 0 0 0 0 2009280.786 0 0 385015.2528 0 326614.5769 0 0 0 0 0 0 0 0 0 622456.8902 0 0 0 0 336158.3867 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 686154.6276 0 C18959 Chlorbicyclen M+ACN+Na Unique NA 457.8161 69.8 4 457.8251_29.4 0 0 0 0 0 0 2204004.877 3056738.755 3982563.503 2776060.074 3102418.352 3988820.33 0 3127938.822 3713207.995 2450631.985 3385359.955 3426698.592 3660078.518 2202384.863 3199475.875 4095547.807 2145291.579 5063697.51 0 0 3702780.306 4544014.056 2920437.988 19524353.61 3494105.701 3743950.558 2762211.974 3256543.344 4110749.632 19350021.71 0 2166089.436 2910592.579 3039140.222 3279683.066 3009043.673 3041111.682 3725690.801 0 0 0 0 0 0 0 0 0 0 3246195.518 0 2145570.051 7448966.647 10047850.66 6567780.494 3714312.463 3577398.8 5979037.537 332075.6939 2851544.681 5924433.414 4909154.806 2331021.177 4791707.781 3795925.437 7171244.018 8237630.244 0 0 4894457.786 5555648.208 5788061.356 3592856.194 4625233.723 8620967.004 3219409.234 3898600.999 4244452.686 5558592.474 5663390.399 0 3594164.25 4501548.745 7330617.201 1198227.558 3437784.708 4703520.345 0 0 0 0 0 0 0 0 0 0 2448151.687 4315083.259 0 2011882.793 2901383.175 9080034.706 10142053.4 1604109.735 0 3352313.137 4882973.244 5471353.999 6597804.198 9256283.554 7600372.306 10075397.19 2915421.551 4928216.824 0 0 2408043.916 9501362.101 3981920.573 0 3123866.789 1284183.793 3831264.888 0 1407273.934 3798034.216 10642036.8 6609469.222 4779222.797 1805461.774 1681478.504 3219169.353 3822919.434 4846649.096 0 0 0 0 0 0 0 0 0 0 4349927.48 2768197.849 2506114.441 4228554.397 3193807.863 1813636.43 18658168.93 16941152.5 4271546.05 3648403.669 7126153.487 3685989.738 0 1004936.076 2689515.35 4236583.248 7590872.865 0 0 3945932.505 3166540.909 4909976.732 3193729.706 4841091.493 4771281.147 2144813.09 3692070.754 5869476.62 4528796.973 2850254.163 3510184.93 3609685.087 3290992.514 1160831.608 1266628.397 0 0 0 0 0 0 - - - - - 457.8251 29.4 4 457.879_54 2886977.172 2872972.461 2003137.622 1902405.301 1474935.874 1902925.091 844725.8049 0 0 0 0 0 5325911.677 0 1177183.488 2339034.729 1445777.088 0 0 559115.4092 0 0 1373188.772 0 1259959.828 1274927.559 0 0 9298269.227 0 0 0 1242332.238 0 0 0 2122128.31 1853400.609 851191.9993 0 0 0 0 0 1352470.009 1720075.135 2230337.274 2406184.874 2189297.235 3755779.248 4001873.005 3754806.914 675963.5091 2290538.322 0 0 205825.0747 0 0 2107689.048 0 0 0 0 0 0 0 0 0 695725.3542 0 0 1123535.731 473863.7694 0 0 0 0 0 0 136691.7769 0 0 820473.2693 0 4380933.203 0 0 0 0 0 0 1440398.597 0 3281669.81 2579025.635 3632875.425 2080359.771 1983625.935 2647473.803 0 1728843.429 0 0 4170783.95 0 0 0 0 0 4324194.469 0 0 0 0 0 0 0 0 0 0 0 0 1095062.335 6510151.351 1143232.012 0 0 789448.747 6813191.056 0 0 1537097.694 0 1701617.615 0 0 0 0 0 0 62679.60041 2023905.052 1887088.438 2816315.712 3556885.64 3006362.388 2736332.505 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2502288.483 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2990732.185 2752247.41 3793117.388 4456900.185 - - - - - 457.879 54 4 457.9609_16.1 0 0 234697.3027 562450.9732 0 0 1376280.813 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 437661.5767 889859.4136 961251.4857 553422.3087 409110.1047 401643.053 298879.7323 129813.3716 1805197.856 921667.9469 0 0 152455.2419 0 1444051.169 0 0 0 0 122000.412 1740315.878 2588679.036 0 0 1697390.909 109892.6032 798499.0247 169380.9044 0 0 767507.875 143036.2819 0 0 444447.4425 113982.6893 0 0 145899.1202 0 0 130380.3171 106546.4112 0 146733.5599 116762.6755 0 0 168150.2538 295865.097 239492.7771 205651.5453 361408.5631 190905.8672 201389.4895 1651362.316 0 0 0 0 0 0 0 1543909.4 0 0 0 0 0 0 0 1105421.668 0 0 0 603601.6023 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58349.73136 160430.5429 109671.0556 277390.4585 322790.9426 166272.108 1384546.219 1877456.277 2313589.217 440083.0246 2493486.499 0 0 0 0 0 9333.722082 0 0 0 0 0 0 0 1011953.913 579918.6003 0 0 16114.3509 361837.7393 0 0 0 708828.7276 0 0 15261.89417 6578.763445 0 2409683.714 0 0 24223.64536 11671.72242 175913.2315 296316.9427 311490.5428 157582.8837 C05686 Adenylylselenate;Adenosine-5-phosphoselenate M+H-H2O Unique InChIKey=XCADVMZZFPIERR-KQYNXXCUSA-N 457.9609 16.1 4 457.9797_77.7 5982869.815 0 1721740.102 1399738.233 787365.3496 1140944.18 0 0 0 0 280098.8858 290595.1727 1971335.005 0 0 175998.8745 0 0 0 3237810.171 0 774002.7171 222030.3837 0 424112.1499 623119.241 0 0 215873.0008 0 0 0 0 923050.8719 0 0 0 240658.7795 0 0 176787.1066 0 0 0 556980.8179 999171.754 1832204.531 1426469.716 0 0 745347.1856 572437.9935 0 0 0 0 0 0 0 634735.6792 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 895122.6204 0 0 0 0 0 0 0 0 483816.985 570552.0109 0 0 530877.8819 480534.8135 0 0 0 0 608333.7879 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2216288.085 0 0 0 0 0 0 0 5826365.173 0 0 1582848.385 0 0 0 0 462329.0565 1207756.302 0 463868.544 0 0 378402.7298 357675.6671 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347843.6404 386742.3746 0 4631011.095 - - - - - 457.9797 77.7 4 458.0475_71.6 1837997.131 1351831.169 1732599.687 1360741.885 902923.5029 280318.8946 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130708.98 271590.5276 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170746.7724 815514.7327 1481753.225 1665923.041 1657161.809 1526245.648 2204871.844 2122754.482 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2236628.588 2462519.466 1626837.851 1151203.482 1295774.766 1311426.905 542292.9436 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 438416.8929 435371.812 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 490891.4987 0 1123847.1 1113317.897 1116995.596 1390667.125 996799.7441 1008670.109 0 0 0 0 144296.3631 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2525943.744 0 0 0 0 0 0 517635.2129 0 46371.24235 0 0 0 0 0 0 0 0 249182.6663 152249.4355 1065150.836 1229555.473 1489568.876 1740687.585 - - - - - 458.0475 71.6 4 458.1435_40.1 0 0 0 0 0 0 0 0 85499988.75 3919408.955 0 9617666.551 14173591.78 0 0 0 0 0 0 754873.5122 0 0 0 0 0 0 30589130.69 535707.6247 0 0 2331296.477 0 1780524.621 897527.0463 0 643527.6699 0 3193092.185 0 0 0 0 0 0 0 0 0 0 0 0 0 0 758923.1895 0 0 0 10669032.83 0 0 0 0 0 0 0 0 0 0 0 61468239.97 0 0 0 0 0 0 0 0 0 356400.22 0 0 0 0 7799505.152 0 10953299.94 0 0 0 9178094.161 20106332.65 0 0 0 0 0 0 0 0 0 0 0 2607266.544 4485809.789 0 0 0 0 3942433.631 79710234.37 3675860.299 0 0 0 1612650.383 4001409.819 0 0 2179056.537 0 0 0 0 0 2565890.138 10219067.79 0 6667953.626 0 0 2599250.188 4353150.947 8401113.932 0 0 2594768.965 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2719239.317 0 0 0 0 0 0 0 0 0 0 0 825503.3973 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C07664;C08994;C09105;C09172;C10216;C10316;C10346;C10524;C15580;C17719;C18571 Trovafloxacin;Aloesin;Hallactone B;Podolactone B;Daidzin;Daidzein 7-O-glucoside;Chrysophanol 8-O-beta-D-glucoside;Chrysophanol 8-glucoside;Frangulin A;Puerarin;Flavonol 7-O-beta-D-glucoside;Tenitramine;Oxaziclomefone M+ACN+H;M+ACN+Na;M+NH4;M+ACN+Na;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+2ACN+H Multiple InChIKey=WVPSKSLAZQPAKQ-SOSAQKQKSA-N;NA;NA;NA;InChIKey=KYQZWONCHDNPDP-QNDFHXLGSA-N;InChIKey=WMMOMSNMMDMSRB-UHFFFAOYNA-N;InChIKey=DTTVUKLWJFJOHO-UHFFFAOYNA-N;NA;NA;NA;NA 458.1435 40.1 4;4;4;4;4;4;4;4;4;4;4 458.288_113.7 0 0 0 0 1247784.309 981271.0011 0 507503.6611 0 1052134.257 809431.5491 779248.0378 1428371.548 0 985759.2769 1014716.695 1580752.884 0 0 0 0 831000.8853 1272483.009 586832.6134 1171880.688 1000918.631 1232627.135 1025143.149 1268322.617 1232428.106 1833133.505 1492635.11 963326.2236 1820476.888 0 0 0 1411870.33 2021641.685 1520913.765 1163295.059 920707.7241 911847.3391 738167.2599 2167132.91 913234.5992 0 0 1255401.354 162858.9192 0 0 490317.4767 300158.6737 0 0 652110.6345 0 673556.6246 741430.7463 0 0 0 0 0 0 871917.1895 1072252.868 1211932.95 1199267.188 1165693.357 1224020.025 346485.3356 222171.2611 1092203.178 2018229.511 1604827.034 1346754.009 1607109.88 1900902.664 1570313.834 0 2081096.836 0 1673549.469 0 2054918.327 1895431.943 1416410.496 1749558.888 1592168.14 0 1140169.084 717193.8973 0 0 66841.80955 221905.4934 0 0 212819.1402 223025.1336 0 959649.7768 1939312.032 1419097.344 1423051.329 1856119.73 1950058.447 0 0 1382107.414 0 1711670.566 1306398.505 1655094.719 0 1539593.364 0 1647936.726 306338.6071 250126.5473 0 0 2420824.134 0 1568263.586 0 0 2787782.123 1522064.082 1915620.357 0 1602771.346 1597739.795 1576195.6 1555583.619 1346530.968 1484092.213 899720.7464 595332.8332 790125.3713 0 0 360600.7225 187267.379 0 0 261691.9616 319163.6585 2112194.11 932973.196 1002941.649 1009108.941 1718566.162 1980809.282 0 1152196.691 1373243.792 2069360.249 1634929.467 0 1599201.581 0 0 0 1688970.925 303528.0048 285628.5218 0 1661918.015 0 869270.5928 0 1897726.449 1279295.623 1896864.073 1589606.738 0 1869454.566 1890327.49 1931186.622 1521053.029 1324521.885 1444839.335 536118.5451 461550.7559 0 0 190623.252 0 C08005;C10831;C15289;C15290;C17156 Alfentanil;Zygadenine;16alpha17beta-Dihydroxyandrost-4-en-3-one dipropionate;2alpha17beta-Dihydroxyandrost-4-en-3-one dipropionate;2alpha-Hydroxytestosterone dipropionate;Manoalide M+ACN+H;M+H-2H2O;M+ACN+H;M+ACN+H;M+ACN+H Multiple InChIKey=IDBPHNDTYPBSNI-UHFFFAOYSA-N;NA;NA;NA;NA 458.288 113.7 4;4;4;4;4 458.2956_30.3 0 0 0 0 0 0 0 2362540.321 0 2877838.928 5219719.354 2715140.143 1655620.111 0 0 0 0 0 0 0 0 3652942.058 0 8810841.403 0 0 0 5386091.179 0 0 1744353.541 0 0 0 0 0 2943977.721 1871465.264 1536690.912 0 0 3299724.894 0 1833569.303 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 772885.1946 1590962.602 0 0 0 0 0 0 3280895.652 2977559.86 5870664.059 4438403.056 0 0 4212680.498 0 0 0 1650215.43 0 0 0 6088417.403 0 0 0 3328755.417 0 0 1915510.585 0 0 0 0 0 0 0 0 0 0 0 0 1982035.95 1410521.863 0 1717435.377 0 0 0 0 0 0 4667135.264 3514678.353 0 0 3663120.459 7877406.473 0 0 0 0 0 0 0 0 2429299.049 0 3805935.943 0 0 0 3556200.213 0 0 0 0 0 3304646.577 2843907.681 0 0 0 0 0 0 0 0 0 0 4508353.571 0 1089426.152 0 2357390.666 1847122.592 0 0 5220260.886 0 6554770.497 4462869.211 0 0 0 0 0 0 0 4362196.231 0 2593518.199 0 0 5941536.808 0 0 5013222.775 0 0 0 0 5308483.27 0 1694467.54 0 0 0 0 0 0 C10831 Zygadenine M+H-2H2O Unique NA 458.2956 30.3 4 458.3139_30.8 0 0 0 0 0 571542.5217 2262177.396 0 0 0 0 0 2526286.813 0 0 0 0 1860110.312 0 0 0 0 1307956.48 0 0 0 2949115.828 0 0 4894452.019 0 0 0 0 0 7094707.569 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1672699.362 1477952.066 0 0 0 1980500.618 1706060.853 1140767.52 5323486.18 0 0 5293731.751 2175028.463 1058602.391 0 0 0 0 862159.8723 0 0 0 4887380.2 0 1537757.497 982042.6388 0 0 0 0 3576416.927 0 0 2823318.8 2704427.819 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1703292.192 0 3269782.703 0 0 0 0 0 0 3108207.467 0 0 0 0 0 0 0 0 0 0 1832030.027 0 2129393.445 0 0 0 2954470.901 0 0 0 0 0 0 0 0 1440036.12 0 0 0 0 0 0 0 0 0 0 0 0 1133010.833 1058569.178 2664104.056 0 2548811.58 0 0 2071495.701 0 0 0 0 0 5283878.065 0 0 0 0 0 0 0 0 1999161.355 0 0 0 0 0 0 3752989.809 0 0 0 0 0 0 0 0 0 C12065;C13806;C20052 Tiamulin;Philanthotoxin 343;Philanthotoxin M+H-2H2O;M+Na;M+Na Multiple NA;NA;NA 458.3139 30.8 4;4;4 458.3322_28.4 0 0 0 0 0 0 16017816.06 25818087.36 28279202.56 23079283.63 33950165.94 35596922.87 33609891.67 22294023.85 23228522.14 22216474.1 20556255.76 21125234.42 31869676.11 25171155.84 27864483.44 30316678.46 5672142.582 50975118.28 0 0 37445012.86 51127196.63 22836850.01 31582088.48 32352069.19 36333797.35 7721141.057 27785478.03 28975125.58 47898574.57 31950818.84 23484533.14 22951152.66 36010098.59 26584897.22 29382281.1 20854433.36 26329424.01 0 0 0 0 0 0 0 0 0 0 27294515.39 12696266.11 0 33490944.1 26532362.28 19316161.74 23989814.39 24388211.08 35839236.27 15491223.5 23684261.73 36741781.9 32527047.02 21755898.38 35020075.87 26868475.38 51139258.54 39781890.65 0 0 30380557.8 38950429.07 40190801.24 25019326.47 32228687.2 25255584.61 27632304.55 30936982.14 41426092.98 28558353.33 32416883.52 24285933 24774765.01 30335378.87 26175295.25 21437782.92 23894670.6 33938214.53 0 0 0 0 0 0 0 0 0 0 23387247.75 30790713.94 17954787.18 16591730.63 32914687.77 53114660.58 55431943.97 28736132.82 24447683.68 16984926.3 24428128.87 35317251.05 41768723.22 27387865.33 26153072.39 41772807.14 29200094.95 29857338.76 0 0 25957016.06 29652502.25 26782082.27 13273532.12 23498330.69 27041102.8 36100377.28 24221910.24 21548097.5 27287519.76 41589491.69 45875104.42 22560212.59 21277849.46 17830276.82 27103686.31 31788603.29 35308272.47 0 0 0 0 0 0 0 0 0 0 32649440.04 25085131.14 16053269.27 19823213.14 27385501.51 16377627.32 19136039.56 21055942.12 43100271.49 23635555.66 34388393.29 32237358.83 0 18618444.97 41390467.16 31870850.94 41654176.13 0 0 34490449.78 24697983.86 34581125.21 29034097.84 38006673.23 39215830.01 40314205.33 32461164.09 48451386.75 25786026.85 24197405.99 27027241.55 29349718.73 32605102.43 21715339.54 16297820.2 0 0 0 0 0 0 - - - - - 458.3322 28.4 4 458.4205_24.5 5278099.836 3363310.806 5537510.696 3390625.6 2420257.313 2269287.349 7227508.933 7019488.362 5733497.719 6636811.838 5847564.902 6750910.653 6470750.964 6319146.841 6779930.61 6956825.647 7127913.116 6875590.143 5939750.845 6555899.412 6668014.814 5135080.104 8960820.265 5066582.551 2328476.692 2350131.276 6288367.074 5009027.365 5914824.894 1736624.714 5559595.471 8054105.418 8026105.09 6787159.858 15948667.91 2566582.443 6185142.998 6405253.182 7789362.772 6704200.319 3131720.737 4651676.004 3905805.645 2956902.044 2174465.728 2399999.32 739164.0371 1049180.612 3533722.23 5057236.69 1035344.209 805394.5948 3070030.735 3156422.716 5617244.646 7680831.584 7848722.934 7674737.309 17881397.08 5514893.798 5522393.306 4300055.745 4628985.417 6584330.8 4460066.771 5619956 6220142.829 6824964.417 5528110.467 5801335.854 3966295.559 4103006.13 3433322.598 3052521.876 4550924.899 6218673.442 5795082.426 7319845.997 5665530.439 4492406.446 6844388.044 5990260.454 4394649.643 4629864.253 4930556.444 5782358.43 5319824.339 5901359.042 4477836.773 4360351.608 5912638.325 7083968.868 3151111.455 3284046.363 994602.3382 1832590.112 5752827.575 7586509.466 2593132.471 1339149.207 2423291.679 2784218.738 5865660.645 4216706.852 9256011.893 7615602.746 4491718.308 2319385.797 3925823.121 7469216.383 7002875.91 5318946.582 4281865.095 4779257.856 5610280.478 5843344.062 5850276.486 3454300.506 4507505.522 6761855.906 2793846.923 2964832.105 7711226.36 5622332.885 7326721.861 6346164.986 5455807.487 4150137.26 6011945.917 7012738.993 7486946.9 5683789.038 6056514.631 0 7010200.266 6898802.525 6750390.415 7711821.783 6904368.748 6229189.898 2840721.103 2906277.167 0 0 8163214.523 4589547.415 1664931.649 1625085.539 3859713.75 4166404.365 5439718.58 6467855.79 5967536.843 6092982.849 5840821.637 5362128.446 11781650.65 5255312.212 4624903.964 6612637.617 4873323.005 4537766.739 6634507.419 5940455.376 2677763.209 5927393.302 4972367.502 3868780.375 3929465.114 4256957.028 5302504.183 0 4681451.964 4417664.855 4833352.062 6899736.726 3965345.077 4846509.668 6049111.989 4932757.008 5533229.898 4831686.69 4632339.335 6817235.169 7419275.09 3749378.518 3610865.621 1481632.72 2838165.376 4562095.865 11173641.24 - - - - - 458.4205 24.5 4 458.5992_59.3 0 1111313.83 578623.8032 408016.7641 0 0 0 0 0 4993692.976 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1416876.647 0 1785841.356 3324031.665 858947.949 689587.4323 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3798829.811 766949.7939 546430.2434 4090661.111 2290234.465 972004.707 1103768.147 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6600664.01 2469203.356 0 426389.4384 972957.8673 0 0 0 0 0 0 0 2600880.616 427753.8283 747195.4135 768062.0493 2436137.347 4339860.408 996693.9485 1149108.573 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1174675.684 0 1017330.646 571288.2004 4665859.256 0 - - - - - 458.5992 59.3 4 458.6952_56.8 2329390.336 10310476.77 9116732.598 8904789.785 2589000.908 2451738.573 1965267.733 3249909.346 2646077.654 2207880.169 2821373.915 2778438.335 2771880.525 2744615.96 3333447.825 3042377.459 3258647.907 2566373.488 3640176.088 2625981.68 2531047.042 2964898.281 2825251.856 3336560.916 3150291.953 2482593.077 2168360.019 2399347.481 3685430.165 4303293.497 2595057.005 2760944.434 2445802.526 2840454.87 3185497.891 0 2038682.258 2863640.444 3741867.757 3339889.398 2877065.116 3082109.643 3364472.872 2799569.463 2826218.671 3608145.174 10618305.17 10649456.22 14052715.04 12891326.44 7974125.005 7973086.844 2518452.403 2219258.286 3110532.405 3629082.354 3374857.18 2708191.432 3414106.742 2101388.69 3606329.758 3489809.552 3971359.227 6738754.31 2701519.734 3018075.828 3018742.852 3390063.568 3231429.178 2899128.62 2845323.622 3376810.398 2555752.034 2816389.184 2836555.511 2869733.184 3940118.882 2837396.414 2768412.79 2914330.259 2844099.527 2082234.954 2207437.793 3335823.506 3462971.162 3391672.68 3526540.058 2790114.805 2975227.773 2104933.121 2985226.188 3402880.213 2942711.644 2522049.071 8663768.734 7329304.832 15036615.41 12960037.2 9309125.54 10137944.74 2729081.555 1679475.307 3045707.845 2770223.001 3164330.585 3081192.036 1917662.803 4032393.785 2660356.051 1703483.973 3987055.589 2241350.08 3924816.504 2862415.29 2374211.774 3790350.494 3544274.563 3735371.26 4079131.588 2816922.269 2742717.385 2189891.535 2406840.33 2692948.481 3855866.333 3290201.134 3297096.117 3457586.769 3521132.909 3732527.322 3353424.896 2910215.87 3465189.296 2362103.537 2608733.392 2618694.742 2988662.92 2540974.331 3400947.482 3481733.401 2738028.983 1979484.208 8856444.405 6899849.897 13873932.31 12041353.22 5386342.183 9105673.278 2393308.156 2251943.33 3206155.983 2584912.921 3964278.256 3131595.607 2852720.567 1844777.856 0 0 2926687.5 3232532.409 2810468.12 3396914.837 2383502.118 2402091.915 3619866.328 2912438.632 3305636.12 1562996.018 2316168.566 2748115.973 3596319.296 1968066.637 2571463.586 2825097.811 3255195.644 5096413.142 3342204.632 2661198.76 7256764.357 2690262.505 2509699.331 2805395.265 3646641.214 3110200.585 3138499.744 2633470.183 3054570.983 9919693.624 10252699.47 12879674.08 2961993.351 - - - - - 458.6952 56.8 4 458.7681_50 0 6278823.011 7599575.427 4321646.85 0 0 3337631.484 1987615.681 0 2258147.322 1089208.171 0 1324352.999 1416141.874 0 0 1683760.493 1831918.672 2341212.332 2941116.684 2748754.481 2759462.394 2252047.661 4688418.469 1189015.028 0 1854257.263 1544037.145 4465373.836 5652510.916 1938911.096 4712929.301 2217767.308 2481877.712 1581810.512 0 0 687510.4787 3057836.665 0 1580489.74 2264141.647 3740353.423 1820101.301 0 1061567.008 2916194.355 6180822.93 0 2863223.229 5310187.387 0 3414896.378 2727608.302 479021.0455 3158548.987 3015324.139 1253230.942 1947606.444 2101060.754 4359352.859 645857.8087 719375.8039 2132843.946 2704188.216 2178881.123 540173.8469 1880757.771 424377.3565 2406541.434 5281720.751 2947748.425 2985228.194 5500888.305 2141599.188 924617.743 1322255.442 1542589.16 2652640.992 2397041.133 2343547.357 3665644.696 975521.6511 0 1902841.414 2686659.362 3053078.051 4270485.547 3843835.047 3396597.382 536765.0857 3375122.787 2568486.029 3117468.628 6831905.512 7604111.273 8903781.232 6592126.611 7267992.519 5749042.024 3116425.769 4103891.682 1240242.173 3659487.294 1573578.231 3266661.264 1955506.581 1760762.558 1988126.552 0 1111202.73 2666820.26 3128917.241 1707706.077 3607366.314 3313363.877 3526708.142 2044256.915 2730754.434 1811494.541 3767313.647 3662968.143 1379113.056 2478183.041 0 3037710.523 5659005.909 1014776.704 1232586.305 210416.9258 1487581.808 1513898.537 726667.4301 2321193.592 424127.5268 3803637.611 3557198.252 4128673.108 0 2937601.967 3740220.83 3049044.825 5613705.072 9891026.364 6753060.562 5182488.544 9477315.2 7926468.241 3472992.666 2720957.303 2268162.666 2623902.717 6493208.722 3743101.438 2723742.211 2518924.41 6219514.726 0 1649893.323 1126963.846 1632899.073 2108576.946 1813358.928 1368630.834 1759196.745 1227608.727 1469227.826 3980658.672 3819020.752 2329230.92 939345.3737 1502068.108 1665214.544 2696595.695 1767105.958 0 3280570.326 1942522.357 0 1731219.347 1376342.714 2120094.06 4492196.393 3062001.794 3299522.83 3141503.797 2523701.235 7830888.648 6343580.894 6588551.967 573214.1726 C01457 Tylosin M+2H Unique InChIKey=WBPYTXDJUQJLPQ-LLMNDNAONA-N 458.7681 50 4 458.7835_54.2 2793690.714 3502624.44 2185288.188 4267547.161 0 0 0 0 0 4647272.203 0 7035890.754 0 0 0 3729259.064 0 0 0 0 0 5915534.506 6031991.866 0 0 0 8150143.779 0 0 1067413818 0 0 0 0 8744846.424 770686059.9 8433676.491 0 0 0 0 2279570.571 3084738.091 8378191.923 0 5331229.372 1854880.683 974047.4289 4234928.741 50636513.83 13147185.29 55442241.22 67108607.84 66408380.56 0 62684715.98 0 133985134.1 65373676.19 89984062.99 129572288.1 108441990.1 0 93815358.91 0 92911779.35 0 0 137862130.7 50658282.28 97383516.61 49510829.77 52944738.97 59780089.45 0 66161499.4 0 104103909 63684746.46 0 69526443.37 42518951.27 30293537.04 0 0 43428669.78 34624876.83 100942146.6 54003717.98 0 85484946.47 0 44059240.02 51667330.41 15200056.84 34488145.24 21839127.76 33952942.38 36001650.41 40611044.5 64074043.19 75169829.84 0 0 55925156.9 0 0 8902596.803 88899048.9 60531630.9 115611731.8 106843829.1 0 83125563.22 99244790.71 42036533.51 0 29778346.77 73696494.92 53808874.91 72101086.65 90738827.08 64363391.96 0 0 71371247.4 50516107.37 0 76022261.14 73505165.26 0 59589149.46 0 105042715.8 35120148.01 0 0 30519069.62 0 89352970.74 55620531.58 58937858.32 53389170.94 39129426.81 31974217.95 5656695.004 2859890.883 0 3282716.391 7386372.664 0 11379208.53 11972567.7 8780093.458 5758846.609 0 674442282 1039353854 7435515.712 7040154.184 0 0 0 0 8551542.885 8240591.947 9192675.774 3724231.834 4913494.621 8480989.523 4347487.188 8278006.232 7128115.976 8480516.705 0 0 5491102.722 7929234.166 0 5042059.325 9179109.577 3790584.816 0 2124610.16 5741299.233 1697319.231 5611003.625 0 0 0 1254669.94 - - - - - 458.7835 54.2 4 458.8727_54.7 0 0 244367.0529 286192.7815 301242.3647 294001.5484 235563.3748 245741.2628 312335.8015 358361.3055 415975.1526 380198.3643 412228.2746 636274.9321 378930.3402 398697.3275 256932.0183 0 414159.2402 379347.5467 493635.5287 494139.6348 215022.0504 472739.6232 269136.528 376995.4952 717246.6909 613156.105 388648.4587 0 839224.618 358945.2173 166595.2813 243598.2579 819785.3883 0 367939.5424 387975.6523 0 0 268173.9825 285635.1391 218344.9606 363069.399 454948.8247 313356.8712 0 133837.033 0 149677.7039 270420.9752 254780.1523 188919.9955 234025.9188 313268.0598 0 211519.7019 649461.0684 165280.1669 924162.7692 590887.6369 748219.0224 1042578.657 224451.4277 0 302533.9644 350172.9061 0 0 0 258393.1203 0 170008.3003 201677.7388 0 426798.1817 589261.0047 393541.7288 446272.9096 0 338323.4357 426703.8538 289351.536 489246.1839 220316.5119 525787.1342 665674.5665 429462.0015 330019.4366 357345.5994 256863.7507 581679.5572 204646.3425 0 393068.2027 341904.3323 189950.685 68204.00465 133011.1223 170419.3652 193750.0471 250968.9839 0 276982.1024 316302.7845 181812.6962 0 440903.2686 491389.5107 1317310.556 538638.7349 210619.4465 462031.3674 492729.0352 500156.9992 457329.4811 439679.9213 610615.7558 429172.7648 466968.7963 113986.3678 155422.9486 347063.2239 430050.3705 220208.146 376541.1313 354855.6613 362034.3326 665223.9948 312401.7832 562967.783 163635.8556 753843.4413 517471.379 681354.4837 0 393917.6848 598496.4671 332117.2237 222700.2752 131831.8147 443318.4778 134950.4635 336411.1947 90456.80977 62561.49794 107223.8146 212606.0246 274904.3311 129815.8156 503680.2537 63809.76251 418800.279 233656.9115 664875.9942 501415.3327 656569.8557 803846.1736 311310.4097 366501.1941 553939.9772 407776.8402 577426.404 452928.0793 490660.8013 378313.4615 344429.6183 308043.1975 141191.581 141875.5685 643885.5925 873494.1954 426075.6478 427913.3916 578584.1927 499317.7542 406843.351 346917.5787 398765.0403 488835.1545 601320.3502 442101.7217 193751.0046 725400.5705 222850.2116 119384.3763 313684.2042 28593.73149 73206.90386 0 239931.5013 - - - - - 458.8727 54.7 4 458.8775_57.1 7895747.521 6752440.172 6511482.918 6936020.206 13225889.46 11990179.27 10648132.35 11548824.58 10922948.49 8699415.264 8614033.138 8353290.326 11776295.85 9696871.108 10572667.31 10143585.56 11696957.32 12443563 11983867.34 9677980.086 9401190.404 12140399.78 11043276.49 11102985.62 10642655.53 12639840.99 10163875.89 6560073.759 10178453.22 12545271.66 8313245.056 12098909.67 12340628.96 11960213.43 11808635.03 15993931.13 8152854.04 11504267.52 11060840.49 12206556.17 12870374.58 12391008.11 10133096.55 11711490.14 11223506.06 10942596.15 7234612.723 7296212.559 6081645.812 6126879.75 12838303.42 12235181.92 12532984.98 11505295.2 12598053.8 9914042.892 11604179.83 10235394.84 12244956.95 2966786.015 10607455.84 12064136.64 14190126.07 8439946.849 9918134.214 10432649.17 8397735.492 9355498.671 9272614.104 9677527.548 11199895.39 12304778.23 9916923.387 10585509.01 10036038 10283293.99 13745896.26 8305333.363 9164062.548 10320097.69 8978095.391 11678308.11 9720095.948 11539054.55 11850625.88 9543593.968 8825114.426 8864700.53 10936550.91 10853649.62 12943096.55 10087954.17 10670146.47 10494348.55 11860886.14 11832690.87 4477045.228 3813971.058 8972890.008 7631691.772 10589109.15 10687909.44 9481745.797 11416602.55 11077553.59 12204339.78 9812054.145 12228770.04 9021242.345 5621570.391 15797807.89 8341265.294 11506067.29 10534880.66 9867154.152 10462806.81 11206588.27 10578979.68 11483542.42 11069309.62 10608056.03 10234797.14 9572870.391 11145915.34 11702083.22 10163028.13 11237349.54 11239100.53 11351076.21 9461224.616 12082982.79 11909986.77 11176747.85 10548098.23 9662476.003 11806107.82 9043302.405 12477480.36 10020925.91 11909149.88 12431840.46 10869759.48 8076366.691 8108299.139 3414074.471 3491316.546 6235793.182 6714551.317 9448593.095 10074319.11 12810595.83 10182663.12 10832157.15 10735491.84 11137999.69 11880716.09 12027612.67 12095404.34 10493133.09 9038604.306 13556935.11 11637966.5 8902641.687 10075087.36 9342456.782 10301198.97 11854944.95 10361942.74 9590172.387 12513927.15 12283197.44 10981947.93 10074365.4 10271980.02 11865293.57 11158569.65 12814882.44 10195295.97 12893253.06 9554826.093 10567153.27 9960229.264 15442456.04 9230456.67 10239721.67 11041394.85 9829848.602 7107380.247 7182958.96 4066899.024 10089337.35 - - - - - 458.8775 57.1 4 458.9684_88.2 0 0 0 0 0 0 0 0 0 1143989.057 718733.5911 969075.535 0 343050.5573 472288.8652 285222.7246 749316.7292 0 0 0 0 765982.4768 0 202079.2765 0 0 0 0 545138.4025 0 489675.7579 0 0 0 0 0 427672.1269 0 0 0 0 655717.6454 871301.2986 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 445067.6764 0 0 0 382120.5587 0 0 392632.9385 0 0 0 0 0 0 0 0 0 0 0 0 0 0 919941.0108 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 759937.9518 0 0 0 580485.4652 0 0 805095.3651 0 0 0 0 0 252996.1758 0 351248.1609 961190.0697 0 1087649.975 433135.6173 0 0 0 0 207394.2816 0 0 0 0 0 0 0 0 0 0 0 0 0 395466.9507 0 0 0 0 529921.6698 0 0 271340.4109 0 0 0 0 0 0 348951.1127 0 0 0 351819.217 441710.775 0 0 0 377097.3064 524363.4662 373590.1459 0 335489.4906 441835.0076 0 0 0 0 378697.2184 0 0 0 0 0 0 C16199 5-Sulfosalicylate;Sulfosalicylic acid 2M+Na Unique InChIKey=YCPXWRQRBFJBPZ-UHFFFAOYSA-N 458.9684 88.2 4 459.0418_71.5 0 0 0 0 487801.3161 314774.2337 0 0 0 0 224966.4061 0 0 0 0 0 0 0 0 0 286641.6775 22202.03636 121538.5566 0 283391.324 165715.5511 0 268876.2551 0 0 0 0 0 0 0 0 0 0 0 0 0 0 69511.44151 0 355392.4999 319890.0427 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319093.9895 0 0 230824.1434 239703.9206 0 0 0 0 0 0 1413068.292 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178290.8704 0 155336.0102 0 0 0 0 0 2055827.716 0 0 0 240671.8077 196847.3549 0 0 0 0 0 0 0 0 0 0 0 0 350705.3064 0 0 0 0 504799.3553 194961.2931 753435.1252 0 0 0 45784.2201 0 0 0 0 0 0 0 452250.1177 739975.7322 302861.8274 329565.7386 0 0 703455.2419 624857.6898 0 0 393863.5999 395081.5287 134467.6305 341659.9908 0 0 0 0 C04712;C18867 (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate;Metosulam M+2Na-H;M+ACN+H Multiple InChIKey=UKRMDFPJXIVYCZ-PJMYMDMSNA-N;InChIKey=VGHPMIFEKOFHHQ-UHFFFAOYSA-N 459.0418 71.5 4;4 459.0475_119.5 0 897335.6048 953053.513 946059.4113 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4263295.135 1652981.89 1122747.657 198061.6129 555613.2965 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2172873.812 1331367.196 665373.6673 559710.3087 767812.6958 706635.0311 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2072107.435 941019.2942 918012.0098 513960.2828 472871.0969 403729.6062 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3220830.869 1758593.225 1197440.586 0 C04712;C08110 (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate;Cefdinir M+2Na-H;M+ACN+Na Multiple InChIKey=UKRMDFPJXIVYCZ-PJMYMDMSNA-N;InChIKey=RTXOFQZKPXMALH-GHXIOONMSA-N 459.0475 119.5 4;4 459.1963_43 2369976.132 0 1015168.213 3773592.634 640913.9612 195816.9753 0 0 38964722.69 2268663.874 2296498.786 1004620.209 4170053.346 1657169.101 0 0 0 0 0 2096365.518 1369905.503 614543.4051 0 0 653155.9757 2389290.2 7057987.988 0 86838.18332 0 0 0 1259792.774 1076217.035 0 0 0 587402.6457 616804.7255 0 0 2533911.207 0 0 1616685.705 145244.4751 1189841.76 1474804.716 0 0 0 0 0 0 6475643.934 0 3001818.992 0 0 0 0 0 0 0 0 0 0 1766190.215 15195489.68 0 0 0 1238031.244 0 0 0 0 0 0 0 0 0 0 11248105.07 0 0 5256714.953 1520788.349 0 3050861.327 2263861.557 0 0 1071022.072 0 998908.7286 0 0 1222092.823 1216813.851 713196.8763 0 2602416.086 0 0 0 2651918.867 0 0 33336503.68 7680239.091 565137.6272 0 0 855904.1051 1020235.741 0 0 911130.2548 834761.9106 0 0 0 0 1915034.047 1261959.102 0 1294314.796 0 0 1050249.427 1490944.109 0 0 0 0 0 0 0 0 1483573.749 0 1052124.959 1533960.625 0 0 1780764.161 2341321.413 0 0 0 0 0 2186679.713 0 0 0 0 0 0 0 4172096.021 0 0 0 0 2764911.148 0 0 4664513.086 0 338644.567 0 0 0 7846766.426 2893994.217 0 2395832.691 3246729.135 902486.724 0 0 2383064.043 862990.2825 2993778.886 105630.2065 2473114.262 0 0 18650477.13 C00978;C02983;C07007;C07371;C08441;C09532;C16831;C19904;C20130;C20291 N-Acetylserotonin;N-Acetyl-5-hydroxytryptamine;Abrine;L-Abrine;N-Methyl-L-tryptophane;Fluocinonide;Primidone;5-Phenyl-5-ethyl-Hexahydropyrimidine-46-dione;Tentoxin;Polhovolide;L-2-Methyltryptophan;2-Methyl-L-tryptophan;Latrunculin B;(S)-Mephenytoin;N-Hydroxy-MeIQx 2M+Na;2M+Na;M+H-2H2O;2M+Na;M+2Na-H;M+Na;2M+Na;M+ACN+Na;2M+Na;2M+H Multiple InChIKey=MVAWJSIDNICKHF-UHFFFAOYSA-N;NA;InChIKey=WJOHZNCJWYWUJD-IUGZLZTKSA-N;InChIKey=DQMZLTXERSFNPB-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA 459.1963 43 4;4;4;4;4;4;4;4;4;4 459.2399_20.5 1020171.646 110120.7351 2562278.61 0 1695481.526 1490096.499 643801.7469 1144602.019 0 291803.421 424615.0076 0 0 243733.6591 267084.8719 688347.1669 489816.7183 127778.2401 514108.3951 3599771.831 1199185.712 488628.6545 163156.9299 0 767207.705 390155.5222 7884745.342 0 329066.994 0 326891.4975 0 271061.5977 755501.297 321359.3624 0 0 0 206581.4269 0 260397.6006 451571.7443 439825.7835 686631.7669 701406.8701 609952.5594 0 0 0 0 0 0 0 1089760.533 0 0 830050.937 0 0 0 0 0 3247278.123 0 0 0 501940.1753 0 0 0 0 0 0 1001808.061 0 0 0 0 0 9126678.972 0 1747215.851 0 0 2178344.36 0 1646818.563 0 0 1477794.185 0 0 919875.7461 2022607.169 0 0 0 0 0 0 1248660.157 762522.8812 212857.4498 1370813.506 0 0 814989.4225 0 0 0 0 130223.4886 0 0 0 320580.7775 0 0 0 2288374.175 749349.7518 161881.3897 1397204.64 0 0 0 0 0 0 1357487.723 494016.2966 715665.6777 0 0 2563422.049 0 0 0 0 0 1635454.456 1525347.159 0 0 0 0 0 0 1734715.326 1604895.299 0 0 0 202458.5933 0 2182719.553 0 0 0 0 0 480652.2365 0 0 0 0 0 1083593.997 1820193.174 1117566.14 2610147.507 0 0 0 718667.2013 0 3773385.917 0 3596815.352 1723536.217 0 0 0 258330.8115 1920995.763 2051473.969 2476024.997 0 0 0 6077123.805 C08867;C09668;C16932 Hellebrigenin 3-acetate;Fumagillin;Cinobufotalin M+H;M+H;M+H Multiple NA;NA;NA 459.2399 20.5 3;3;3 459.3343_29.2 0 0 0 0 0 0 2568474.156 5248506.112 5504129.353 4421456.595 7974132.934 6677799.528 6670864.813 4815650.072 3921337.159 3945694.998 3784488.109 4167867.138 6173947.525 4626742.233 5225410.038 5548538.966 0 10129674.17 0 0 7372223.689 11222164.3 4166510.937 0 5809238.222 7506483.378 0 4688107.278 4601132.967 0 5290289.487 4154072.841 3689104.667 7025504.459 4747548.14 4989223.025 4232164.471 4682978.188 0 0 0 0 0 0 0 0 0 0 4664205.025 2375118.51 0 7321008.655 5310558.628 3701567.062 4706765.13 4986731.076 7293423.905 3486799.297 4664654.797 6944309.084 6267820.002 4204505.653 7150482.167 5789049.116 10785589.98 8072769.983 0 0 6616328.646 7914721.201 8301122.458 4981524.266 5763010.201 5492020.634 4778564.008 4907177.09 8742757.237 4762218.27 5257802.494 2452089.351 5089588.478 5331055.632 5069610.128 4570410.716 3581335.932 5818637.982 0 0 0 0 0 0 0 0 0 0 4222782.391 5306468.989 3671881.226 3624853.88 6099888.72 10925444.01 11492443 4664638.858 4778716.887 3790566.943 4854841.807 7904645.286 7423888.106 5659516.758 5428549.677 9034887.176 5368349.97 5577617.844 0 0 4725340.5 4664293.004 5437325.424 2913741.859 3939839.508 5300635.551 6738731.085 4797417.203 4217393.351 5316818.565 7227102.156 9842086.104 4230886.773 4288999.908 3232255.014 5062909.68 6888013.822 6487930.442 0 0 0 0 0 0 0 0 0 0 5807212.108 3950185.454 2393340.334 3014849.282 5117335.65 2628239.488 0 0 9217128.64 4089098.924 6749940.21 5578223.504 0 2805995.648 7682523.231 6592968.294 7793564.578 0 0 6788256.859 4970727.926 6056635.414 5816470.377 7411855.576 8398281.38 6923741.416 7466427.964 9757924.089 7054014.076 4434900.069 5226137.506 6255639.379 7391216.159 3505851.343 2929680.7 0 0 0 0 0 0 C20692;C20695;C20764 9-cis-10-Apo-beta-carotenal;all-trans-10-Apo-beta-carotenal;Phytyl phosphate M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple NA;NA;NA 459.3343 29.2 4;4;4 459.423_24.6 1307660.842 0 0 0 307141.697 569815.4907 1616087.638 1599488.961 1201611.546 1315243.095 1238591.536 1087582.102 1251945.345 1177032.721 1149228.567 1504033.967 1078550.705 1276841.718 1347978.645 1032123.53 1414213.941 659261.5443 1768586.388 968665.636 392710.7086 378127.7937 1007657.371 801864.8161 1269700.269 0 807983.8664 1919751.947 1765213.149 1507928.174 3646736.58 3870843.922 1047969.879 1221005.155 1397540.944 1476001.558 601993.1861 697546.9685 766666.4901 619095.8496 442719.6563 424873.4305 0 0 394678.994 179238.2631 0 0 649709.0783 532154.4998 485031.6679 2231966.75 3004308.8 1165784.968 3460691.128 1325950.326 685318.2066 769429.613 718322.3251 1360198.327 675764.0614 1353074.548 2200227.887 2645774.327 1080242.211 1282380.224 308537.0635 1275628.938 445679.8989 1051640.229 713945.2247 1560109.32 718105.241 1686896.234 1043231.653 1230328.269 1741332.756 1341476.575 1177397.596 839855.8636 917939.5974 1616756.375 988718.8006 1604599.663 780534.1848 1132826.648 1460503.418 1224075.879 641806.7267 528703.7473 2745818.672 0 286205.791 1779515.038 0 0 771871.3428 559744.3234 1147063.844 753499.3101 2247830.167 1725089.054 1469746.705 442504.3359 0 962429.4031 1242986.459 703557.4233 569890.9824 1380383.471 1208969.087 966223.3856 824211.3362 573251.7904 875896.6266 1653787.384 758600.2277 320569.429 990731.5076 1128368.165 1322218.681 1619285.778 646839.5678 1546327.998 1056431.557 1624510.225 1818228.976 1531021.128 817155.3688 500246.2455 655124.2354 1952199.298 981245.3161 1561557.457 1268580.811 1268430.93 841614.9028 896402.4142 0 0 1783337.02 718064.6011 0 0 1018261.141 832497.7288 1220944.948 923479.1509 1875150.696 1406621.194 1256645.501 1031662.894 61925.88132 0 547674.3884 1299597.166 794785.5503 649965.5825 1629539.741 1058004.012 0 1301440.588 969448.2527 612882.6327 758929.0516 1220843.481 937879.2253 0 1144632.588 1176382.076 1737291.74 1172323.415 581121.2275 984128.2114 2827285.65 924085.907 919153.5444 508850.8452 711607.5168 1850996.216 2530157.962 600548.6618 729323.9803 0 0 2039465.175 3872467.45 - - - - - 459.423 24.6 4 459.8766_53.9 4901478.332 10416125.28 1970408.122 7695543.879 2554488.736 2372321.944 2494373.717 0 0 1624074.488 3265664.765 2861771.269 6070450.06 3030646.96 2409177.268 1872136.556 1392915.192 285590.585 0 3628742.641 2819065.822 2487420.623 690329.4554 1664804.99 2660419.039 1277212.42 2968782.2 669150.1569 2939177.406 8123302.698 3056917.778 1676301.429 789106.2846 2072045.348 2669344.951 1402778.807 2196492.686 3029082.467 2218953.583 2219263.786 2799231.959 2095386.258 0 0 871557.2444 0 6041407.272 3981741.273 7172771.574 5062133.487 3760024.845 7408030.063 741947.5198 536271.2926 3321031.189 3806640.707 664264.5768 3842884.272 0 2977026.55 3865215.681 2626672.907 5491129.251 0 3196248.708 1066363.487 1230352.799 5984215.691 682627.2071 1256735.498 3652783.833 277052.6118 1957125.125 1143695.813 4013567.754 0 0 283101.3004 0 2877853.926 2437593.343 209773.6808 2866990.52 2182114.239 6376435.151 5336474.508 883614.344 0 0 4905478.621 0 4778319.878 1667472.454 3268612.443 4647770.44 6225152.272 5879932.741 4011916.568 4388649.708 2879426.656 251300.9322 350242.5948 3319104.316 0 6497850.699 1403347.265 374088.0153 0 2602583.668 2516681.527 6621247.334 1669659.168 0 1926535.806 0 98351.91514 3360043.903 191661.4264 3960145.509 2406153.037 108208.5617 1194956.519 1028042.202 2659114.727 8741235.903 1214820.96 1135204.416 0 3398244.134 10178674.6 1485096.286 1309940.806 3192333.199 2811174.035 1420256.697 1667452.263 3932083.227 2102635.194 2592235.219 3898001.383 131828.4061 1278746.794 2302369.694 2931755.357 4830290.758 2655005.093 4061817.06 3843759.441 552600.7771 813039.8518 1977617.628 258866.5108 292183.5381 1353017.159 2655262.358 300578.4016 320905.1271 1130034.778 4304275.961 1579446.219 5145917.694 690567.7471 3140702.631 3005115.562 2493733.593 1209996.001 3388561.321 0 0 6078716.248 2302454.178 939112.8746 0 4698042.896 6285364.476 879115.3077 267810.6432 2508889.21 0 349418.2837 3072939.468 532796.3236 2623808.518 932034.1129 714838.4109 3206965.478 477195.291 4281143.537 4445217.56 6125478.159 7661846.55 C19069 Bromofenoxim M+H Unique NA 459.8766 53.9 3 459.884_100.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 492619.0673 0 0 0 0 0 0 0 0 0 453976.9719 67570.54298 0 399415.6694 0 0 206010.7692 357687.3909 0 0 0 0 0 0 0 0 0 240185.6092 500088.7029 0 148676.1481 0 0 0 0 0 0 0 0 0 0 0 0 94062.48502 0 0 0 147760.5678 0 0 0 119374.8764 0 0 0 292225.9696 304681.5578 0 0 0 0 133840.1972 1156814.624 0 0 0 0 0 0 0 0 0 0 0 0 219500.3448 303683.6405 0 0 0 0 0 0 0 0 0 0 0 0 203203.2612 146217.0099 194823.0223 257231.1361 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 135690.6457 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 459.884 100.1 4 459.8968_34.9 0 0 1889208.055 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2376403.364 0 0 0 0 0 6039488.663 841421.2537 0 5207981.639 4637039.269 0 0 0 0 0 0 864830.7592 0 0 0 0 0 0 0 1168259.014 0 0 627175.5215 2515135.732 740572.3331 0 1036361.798 1006692.876 603536.342 593475.6172 593489.1372 598268.7884 576317.4095 1348359.355 609321.2038 1146150.127 611735.5344 0 0 0 1376380.191 585418.2156 723728.1269 1308412.374 612546.2262 0 1918557.619 1585388.618 5723082.094 6539491.885 7733100.691 6704092.368 3614496.63 7878051.248 1009881.696 796124.3012 0 320001.3366 0 285729.2384 1096068.548 505153.3967 0 0 0 0 565568.8665 0 1775257.092 1560406.435 0 433088.7724 0 0 1001071.396 727643.4918 0 0 0 0 625681.1243 0 0 0 0 0 0 2632234.352 0 627800.5039 0 426248.8599 600508.325 757467.5557 1311057.251 1297818.194 4252506.182 2615640.686 5850364.508 6894129.058 3527631.543 2561350.589 782267.4465 257390.7636 241399.3301 236625.2235 311608.6742 529374.4718 0 230357.2405 0 0 0 0 0 0 0 0 0 2389113.241 0 861773.2669 1192110.132 0 0 0 0 0 0 0 1475521.63 0 0 0 0 0 0 0 695539.3556 0 580785.7378 4056379.816 5090640.419 4530765.362 0 - - - - - 459.8968 34.9 4 459.9394_65.3 4198088.465 5216962.203 3224747.201 6049469.524 701090.3102 864184.3844 951658.7492 0 0 0 0 0 0 0 462917.9817 0 0 0 0 0 0 0 0 628870.6655 724434.4869 791330.4395 0 0 0 0 0 0 0 0 0 0 0 0 0 531371.2917 770012.815 0 0 0 748428.4379 833555.9773 5661078.648 4577134.771 5997180.362 3134419.75 3171642.035 7061935.206 299556.588 0 0 0 0 0 0 0 0 0 660462.6774 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186079.6968 0 0 0 0 0 0 0 335258.2725 0 3581629.517 5191084.909 4855095.695 5293087.025 3593074.242 5431569.535 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1588984.444 0 0 0 0 0 0 0 642579.2954 0 0 0 0 0 0 7057651.22 3027269.708 5922371.442 3904569.137 2941663.988 3820649.713 0 1405810.443 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 854773.172 0 95483.76266 3181862.57 2891435.213 6864435.395 6782856.726 - - - - - 459.9394 65.3 4 460.0092_69.9 1552674.997 640028.8877 1201941.993 1555759.737 397982.8632 349962.6689 0 0 0 0 0 240003.6361 1040636.443 0 0 268301.0755 0 0 0 0 0 0 341026.019 0 213195.7292 0 203263.4702 513401.6084 55042.60072 0 0 0 0 0 0 0 472640.8761 0 643287.3931 0 0 0 0 0 0 0 1305247.563 1199313.999 0 0 0 0 0 0 0 0 0 0 0 732263.6279 0 0 0 333708.2346 0 0 0 886896.9934 359837.6651 161691.5845 0 0 226138.8419 0 0 0 0 0 0 0 0 0 0 0 0 925474.2007 0 0 0 0 0 0 0 0 0 550121.0202 0 0 1624957.935 1097257.043 0 0 0 0 506874.2184 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 469557.1985 0 0 0 0 0 566596.3025 0 0 212730.7541 0 369068.0333 0 458707.0766 0 0 0 0 0 1188348.604 1021543.339 0 227559.4011 867931.3194 941659.8748 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150713.4646 990175.8967 913688.8133 0 1880511.055 - - - - - 460.0092 69.9 4 460.2688_23.3 0 0 0 0 3394607.469 690716.8862 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 847149.2825 0 934014.2232 833384.4177 0 0 0 0 0 0 1871740.089 0 0 0 0 2362493.142 2444190.71 0 0 959950.6128 0 0 2032498.801 2533610.623 0 0 0 0 0 0 2400008.953 2907288.362 880748.1649 2915595.414 1661527.728 1130300.763 1077650.473 1322511.794 1945287.519 1356620.45 0 2245621.06 2505597.41 2557394.664 3123141.249 4299095.196 2188542.483 3112088.272 420940.1284 346318.2369 2889261.441 2481628.665 1202839.585 1201332.269 1001835.206 1735433.292 862214.4342 1726788.589 1356019.138 1073578.332 1412832.034 0 1557439.526 855243.5184 727345.3066 1362892.189 723199.0107 997458.8775 1365436.667 939560.0543 3085853.172 2511727.228 0 0 0 15358.45008 22252.00604 0 3182786.88 3284537.168 1804966.216 1066795.77 1623535.748 2466502.143 496062.1008 523953.5854 1319637.149 1331109.651 529223.2395 2381839.577 696504.5547 358439.8054 2281564.91 1941046.354 2351621.654 863445.7967 1663133.351 2781411.929 3228017.022 2961904.555 1142281.644 2040937.858 1608472.412 1804857.646 2916261.256 1479867.756 2088596.671 1774941.776 1166058.878 2481292.577 0 659016.25 1318156.458 945772.6315 1681518.842 0 1085198.37 1052418.283 2973806.268 2633713.754 0 0 0 112803.5695 158079.7682 168373.7851 3358171.136 3333241.103 1316394.217 1482401.519 1753673.648 2161604.633 1435337.389 1934384.743 1193029.142 0 1236488.672 942115.1387 3101994.505 1285345.383 1926398.773 485021.12 0 2053180.236 0 2891164.175 2451845.476 959903.4152 4541895.367 897718.204 1215206.264 1189508.93 2077888.667 732185.5021 1824826.422 0 581047.4465 1893127.111 1312388.109 428774.8031 1332647.228 1940629.129 2517531.63 3122087.839 2807845.232 165405.9161 154969.3697 179169.1469 166993.01 C12333 Militarinone A M+H Unique NA 460.2688 23.3 3 460.3067_33.2 0 0 0 0 0 0 2249185.58 2076704.666 2321587.407 2323825.726 2448270.709 2018427.097 2840134.386 2750840.878 2035520.605 2247969.216 2041562.971 2111179.334 2359522.323 2339197.541 2117657.055 2829880.945 0 3621418.557 0 0 2065637 3547403.791 3074961.636 0 2708312.308 0 0 2309507.06 0 0 2709562.226 0 0 2768783.515 2347734.516 0 2318184.656 0 0 0 0 0 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6941070.576 11375270.51 7853930.416 18330388.25 13118652.89 0 0 9526822.608 13967037.99 14478479.99 6913210.735 9203282.911 7093005.043 8701816.031 8676853.099 15012375.6 7925209.295 9115268.559 2832198.003 8485934.422 9579230.225 8147663.682 7055043.049 7653654.491 9404517.265 0 0 0 0 0 0 0 0 0 0 8533987.323 8651293.438 6427720.693 6050341.639 9988394.119 17486404.19 19975874.9 10330316.12 7855514.108 5302183.179 9663555.012 11757999.6 13297795.47 9036670.801 9458171.351 14004163.53 7659974.408 9392204.62 0 0 8313638.533 9572140.634 7788757.888 3590543.941 7702972.984 8173011.968 10721146.99 6930935.698 6667329.644 8651485.731 13231971.32 16212499.4 8042959.716 7213590.391 5032650.865 8533292.165 9672895.383 11936296.04 0 0 0 0 0 0 0 0 0 0 9515487.833 6639052.502 4146302.217 5638127.132 8561083.505 4927907.613 6908625.661 14661016 12505473.98 7085556.794 11134532.26 9432368.331 0 5102155.086 11113308.14 10559798.12 12300511.6 0 0 11272574.64 7664687.227 10579703.84 9499530 10174900.66 13169216.71 13670711.43 11479194.03 15649373.56 12061057.04 7176832.677 7305581.676 8508294.863 11482660.34 6751023.168 5073133.883 0 0 0 0 0 0 - - - - - 460.3115 31 4 460.4358_25.9 0 0 0 0 667660.6067 508628.865 796972.3702 1966289.642 1814818.404 1320652.3 258288.1149 0 0 2727026.202 1640425.785 710428.0881 912955.2042 1264370.441 1466135.354 480720.7811 1072701.381 0 1829389.573 870657.8511 619343.4222 241747.7017 557662.7031 0 906209.5503 0 3342388.403 521100.3537 1230849.211 858860.5728 310342.8122 0 1441262.622 0 1507594.935 0 464468.449 199928.167 294292.9355 3007558.39 551244.1721 882221.618 0 0 0 0 0 0 927392.8266 354286.0075 84419.52447 1224190.82 1259499.704 1325425.564 490324.006 225570.786 0 0 0 1043854.462 3785778.306 0 848828.6754 1317055.414 6694103.776 2982377.481 665491.1878 1828267.753 686402.5156 0 1463619.303 790978.9513 3038722.093 1505556.995 679973.0146 3923489.157 1208687.572 748905.3545 817860.9694 0 531922.473 1281998.275 2654208.349 5025509.842 991009.6523 929416.6761 979591.0213 490692.6596 466138.9379 347201.598 0 0 0 0 0 0 1007719.672 886255.5534 771070.4541 2633039.091 2409239.523 1651445.852 775869.3606 0 0 596124.2306 0 682038.3791 618559.4061 1424180.819 665368.1617 673079.244 759545.2644 425254.5806 7047918.862 863628.6486 777814.2246 714199.4497 516893.0411 1365537.46 3997799.674 704101.9115 524200.1841 2074735.212 3977656.586 943311.0402 1012509.914 862957.2018 0 1001121.156 824777.372 754364.3169 887076.0355 1063743.412 842617.186 1085872.167 697088.7431 555457.9052 0 0 0 0 0 0 745213.2228 752535.1959 1912149.601 2622950.103 1045434.758 780875.5424 956180.8615 837081.2996 0 0 577982.3911 1232537.897 609400.0822 4003289.837 625719.5282 0 519277.5538 1185754.991 438995.9886 906019.9249 565076.5814 706969.2762 563117.8352 0 1149573.265 538503.4374 3580029.739 483935.8303 948388.1673 4886308.286 0 2699323.768 0 756052.3066 1002824.252 1681764.535 788887.5383 500153.9819 641005.5387 0 0 0 324519.7829 - - - - - 460.4358 25.9 4 460.6467_57.4 1740090.034 4566729.932 4005606.903 0 2326802.163 2143541.099 1393955.601 1718468.404 1123212.476 1094932.849 2963184.553 1105009.141 1917022.558 555103.873 2114369.094 1355773.104 1777289.917 1652113.788 1360352.607 0 1148064.174 0 1690759.217 1090051.265 2901012.305 2336470.511 1613751.523 1549029.388 1034273.824 8068434.896 493256.6171 854027.8116 1221586.718 1574400.181 1749488.143 2179377.212 0 2074902.371 1729404.411 1910791.774 2399891.971 1237258.732 2905513.556 1601604.373 2225068.608 2053609.023 4669040.977 3814227.962 9617597.622 7986368.673 3860238.515 6910631.04 2106419.286 2183586.732 2225559.696 2423817.344 1986630.685 2119440.044 1815579.967 847624.2203 3011957.485 1672501.577 1804955.996 0 1526188.875 1439228.813 0 944178.5503 2353326.833 1195969.831 1549811.776 1513288.17 1810793.984 1600272.433 889669.7853 1677866.233 2139466.102 0 1141294.51 0 781007.1943 2793626.326 0 2546375.703 1243112.187 862435.3325 1191926.942 1180439.35 1784799.445 2218632.453 838489.9972 1414143.212 1537585.36 1606876.529 6417594.155 3687260.308 7477509.004 6252120.296 6522465.698 4984725.872 1060448.466 1363178.484 1029263.68 584866.5167 1820532.345 2853024.884 0 1020044.439 0 0 2278995.9 967575.6534 0 2266879.636 1195172.783 2587998.93 925389.5856 0 0 2596042.255 1258014.192 1273255.81 0 2539469.029 3097243.506 925735.1865 1067148.708 2545851.262 4527350.396 3173735.574 1583098.813 907482.4949 3003664.085 0 1244310.187 1527486.739 1542586.484 1095914.977 2536182.717 1026113.263 0 1629075.683 3784811.681 5469782.067 6557887.141 6036150.328 4423206.621 5708012.622 1217119.835 1557598.481 1320006.413 0 2031034.171 0 0 0 1414101.256 1689319.324 1561094.32 1364671.84 0 1190550.299 0 0 0 0 1490056.497 1555115.898 1566775.717 0 0 0 1811669.479 868449.1218 0 3349915.035 0 0 3620909.622 1379169.197 0 0 1039472.963 0 1028264.476 0 1308035.876 3841447.318 4959522.474 6907078.228 0 - - - - - 460.6467 57.4 4 460.6935_56.5 0 3219699.937 6296416.568 0 0 1044177.37 0 0 381376.9043 0 0 2293234.615 0 4059095.213 0 0 0 0 0 0 0 0 0 2507811.547 1074062.235 0 0 0 1511341.454 0 0 2058709.778 1261072.783 1266182.003 1920137.284 0 0 0 1990900.772 0 0 1021570.929 0 0 0 0 3974449.648 2679738.447 0 5403284.896 3734566.304 0 0 0 0 0 974909.5496 0 3854164.057 0 0 2496319.624 2146679.489 0 0 2580839.601 5742173.277 1521736.818 0 1145554.388 1062144.559 1509531.907 0 941181.4682 846616.9879 1755930.63 1665052.784 0 1991375.592 0 328933.5299 2643509.038 0 0 432769.1209 850789.8704 572954.6435 2134577.817 2515498.929 312738.5269 1804201.902 3499575.635 371719.7651 2336186.767 0 4041814.61 5678578.495 5782586.515 0 4632984.601 1785418.091 0 580867.6503 1160566.552 0 0 2302781.992 988761.883 0 0 1123505.405 3327320.669 0 0 1809767.547 0 1899281.437 3310956.247 0 0 1572454.53 1700105.724 0 0 0 1408561.693 749289.1859 480181.7651 3780248.362 0 1440535.307 4096587.532 0 1479143.514 2036180.175 0 1451664.007 0 0 1474085.44 2603303.3 1091039.91 4330167.475 4470146.273 4558407.026 3802034.074 2659066.461 0 2155191.471 697236.6431 2282851.8 0 2354951.639 0 963071.4241 2536346.544 950453.0198 1894869.301 8400078.779 1287204.579 3062461.497 1399505.435 1551766.239 0 1793524.53 2557516.553 0 664990.166 1207329.562 1916702.479 1304974.596 1549481.991 0 2199076.761 1925333.834 3166206.049 2015187.164 0 5747949.201 0 0 458208.3524 1799064.28 1589442.545 1712569.248 2127187.669 1468934.707 3480610.906 3863911.65 0 1136934.495 - - - - - 460.6935 56.5 4 460.7665_49.8 0 4560558.903 0 1233201.259 0 0 0 943145.4353 1283734.971 614011.5765 610366.5663 0 0 0 0 0 0 1581744.176 0 0 590848.8591 0 0 0 0 0 0 0 0 0 0 1533815.634 0 990677.8014 635869.045 0 0 0 1708891.552 1112647.125 2361719.199 0 587798.1125 0 0 0 0 0 0 7477184.382 0 1658398.89 984288.5806 694808.5064 910509.6903 1159162.249 1464097.38 1135328.841 1834571.191 377379.6529 0 1746268.937 1216745.032 0 1224775.235 1367395.545 1147035.036 0 1406390.803 0 1028172.967 1114415.168 1794489.891 872413.7064 1073439.041 1466289.548 1600648.131 0 687924.1636 1127515.962 0 1818629.847 0 0 1876420.628 0 1288475.919 1393105.679 1393256.873 820454.9352 1874484.514 0 0 1222956.174 1613016.193 0 0 1228953.31 0 3493115.022 2043163.182 1776276.822 0 823141.2783 0 1831090.022 1625063.535 1541450.555 432490.0995 0 0 1969584.656 0 0 663822.6358 393090.0113 1352299.652 2635222.316 0 1710037.245 2559987.466 2272616.862 1113050.379 0 0 0 1446123.561 0 0 0 677534.2047 420215.2537 0 0 1948249.013 0 802924.9936 3435752.02 1265301.8 2028208.532 2121741.245 1800226.327 0 1344323.671 2730619.021 1475529.141 1720689.571 3367579.271 2464990.928 798806.6646 1340142.994 0 2703178.008 0 1233476.295 2004215.567 0 0 936121.7026 777240.3808 1011723.046 0 0 0 0 0 691172.3597 0 2508826.786 804961.7826 0 0 1040275.986 1022792.045 1070141.524 0 1586848.899 0 0 0 1268124.97 0 2307128.612 1817939.703 0 1834549.356 1760510.122 1351156.269 1591317.817 3201813.758 0 - - - - - 460.7665 49.8 4 460.7796_54.8 14335911.65 16061708.07 16030814.84 12292761.45 8910379.5 9864772.064 11900855.02 31877442.8 27128399.14 13815068.13 21766643.88 2990140.017 18936098.58 3438363.831 28849975.47 12804319.76 10287748.49 11322912.92 12396500.26 4184075.899 14379133.7 10389784.55 25704910.17 21101182.1 16398627.98 11051142.85 11518544.2 15928582.63 10906234.56 8173419.032 13507878 2875865.674 9994388.438 17879062.83 11607678.08 5182423.269 3563897.773 12105444.39 13647979.46 3768927.201 13416510.78 3365708.039 32849959.72 19840078.89 3049550.46 11159657.42 17255223.28 14635797.97 17367589.72 12962345.18 11473649.91 10490956.52 20020380.44 20601370.19 22248491.86 18515694.28 9583688.291 3303367.039 26604930.96 26383782.63 30400340.55 29390248.29 2619485.121 22874974.26 2809446.099 29266133.79 19413834 14075332.56 12419095.11 2428338.047 2643324.956 31839071.79 20265160.03 21630767.65 2659908.969 12206464.1 2492024.902 27244636.83 1996672.115 2743402.013 2660351.589 3515072.37 15265120.95 1491134.337 2300974.411 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20129686.66 21835423.4 23775114.37 0 22287436.71 0 17676159.02 16007206.52 8551168.743 4656618.601 8204323.41 12657513.19 - - - - - 460.7796 54.8 4 460.873_54.6 6271880.298 5720385.586 5230125.575 5205230.052 11370775.13 11353906.29 7409485.883 8344830.741 7024047.989 7213834.594 8162376.726 4734272.706 7499622.504 7313435.202 8500910.525 9712799.185 9622883.727 9423999.597 9011051.054 7767158.274 7095579.124 9335858.589 8435291.649 8973209.253 11970627.18 11201003.79 7597439.919 6232016.91 9600917.074 9193286.478 8292410.682 7794154.076 8715266.309 9708795.873 10039858.47 7783252.015 7357194.663 9111622.466 8353040.526 9406045.771 9831832.841 10329385.32 8364246.559 8415699.415 11265585.52 11816424.45 6115486.77 5825210.79 6101042.496 4928613.283 11850826.54 12394583.88 9918583.691 9373162.569 8939138.326 7481515.426 7838023.824 7471388.874 8952446.367 5122993.673 8344289.66 8431127.718 12996938.24 6487837.49 8135185.96 8058272.907 5554479.159 7394163.33 6372748.043 7388881.311 10279702.9 9849620.109 9043795.757 8622431.645 7959304.658 8374748.455 9352809.616 6152144.68 7318014.678 7385545.98 7121613.268 9187217.583 6952397.82 9021233.549 8238050.175 6982721.634 7542394.187 7687331.131 8752626.788 9005005.475 8539390.443 8349749.559 9272187.722 9655623.584 11488294.65 11711195.28 4119936.944 3595460.733 7578172.265 7020268.411 9170979.067 9255415.216 6804716.235 7858866.643 8753893.097 9648760.285 7875908.92 9956154.03 8268091.35 2542878.445 12019222.56 6715829.258 11402136.91 7590357.803 8464894.526 7934614.209 7925203.766 7610676.216 8601069.172 9240823.046 9007267.403 9408636.013 6667891.613 10161986.7 8578075.097 8677167.553 9321755.353 9708530.071 9188944.653 6187621.116 10319443.53 8271519.004 8859560.638 7444359.914 8437362.243 8580324.185 6812542.631 9164627.383 9468129.452 10565225.61 10809852.79 10373504.29 6717041.398 6250300.297 3354349.015 4036458.166 4843938.65 5096971.83 7995474.762 7903134.015 10187521.93 7270562.725 7494009.75 6953146.354 9153118.857 9071245.453 11007551.36 12476100.96 7596317.494 6664593.887 10144184.74 8253847.089 8841760.351 9001374.707 8941182.623 8418475.862 8982248.829 7899230.536 7782420.17 9446670.546 9526317.126 8180075.338 7800929.096 8497780.751 10288733.93 10120368.46 9330317.771 8588732.118 12190012.59 8303635.786 8982856.947 8057037.497 10510049.19 7664125.018 8072908.298 8342211.92 8965180.518 4610912.961 5982412.697 5415006.92 6866457.471 C11744 Salvarsan;Arsphenamine M+Na Unique NA 460.873 54.6 4 460.8867_70.5 0 0 0 0 1283364.236 855547.9346 0 0 0 4511060.945 0 0 0 456400.1729 0 0 0 0 0 0 0 708769.6647 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 734724.1344 504070.5831 0 0 0 0 0 0 0 0 0 484992.2783 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1041622.868 980983.8222 0 0 0 0 0 0 0 513404.3459 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 843045.1321 0 0 0 0 0 0 0 0 0 0 0 0 723470.0135 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4801016.524 0 608232.2681 0 0 0 1172412.128 0 0 0 0 0 957677.5425 0 0 0 0 0 0 0 908913.2053 0 644461.999 0 0 0 0 0 C11223 Ferbam;Ferric dimethyldithiocarbamate M+2Na-H Unique NA 460.8867 70.5 4 460.9632_66.5 3285652.914 989953.2493 998794.5492 5054321.713 14038187.79 14474122.27 7452595.683 7882891.855 9535168.165 10674002.79 11382635.39 8057014.336 7910612.677 10684625.25 8079199.469 10383622.98 10126587.17 8346367.043 10250148.02 6194330.405 8343363.538 13540292.47 8984306.473 11140187.55 14556558.23 13050318.51 8697434.488 7023140.444 12435555.29 11198633.3 11054982.69 10735815.3 9939465.945 11069212.26 12003301.18 9475312.986 10109626.23 12029222.08 8990177.264 11679136.63 11740475.7 14532306.79 12595112.8 12618931.37 15306832.45 15709707.79 1436861.935 1632648.583 1734726.592 1922681.851 4352706.755 5512740.031 9405522.219 10290398.98 11234397.96 9194478.221 9295540.155 5514339.672 9739823.01 5419318.93 5882255.385 10483036.91 13867131.26 13078675.6 12446678.54 4578451.222 4359235.952 7082270.529 5199253.708 8143017.077 10340570.29 12682584.58 11910275.52 12870307.93 10121133.27 11714882.2 13013341.2 6337216.934 8411524.997 10440184.01 10062298.94 10943749.26 8308319.253 11789789.08 12341661.4 10036358.97 9267541.657 12054397.53 12639248.66 13966915.97 12714124.33 13476362.94 16589739.82 17208663.5 3863778.737 5548057.354 1665377.657 1172185.616 2668225.876 2722586.021 9817607.23 9159260.546 9810257.103 9588789.632 9868406.166 10567520.49 9523534.877 13133426.33 11009043.95 2675967.173 10190061.17 4613171.653 13957636.88 10311954.28 9194485.272 9192886.378 11688311.22 11649610.43 11020058.68 8746511.113 9751811.906 7737237.411 12711099.87 11191538.07 8816840.06 10840666.55 8656540.012 12520010.27 12593002.14 7369545.186 14748667.51 10351460.6 11882719.88 12474383.98 12871193.5 11432239.04 11168013.1 13624751.6 12818983.84 16763624.43 12917092.35 12868111.66 2729338.938 2229612.056 564732.1444 2014802.296 2069011.145 2082041.341 8801774.262 8769086.316 12837792.8 9130395.101 9168101.747 9666616.386 11866509.15 13292914.98 11437136.27 9958858.293 8831757.05 10029834.38 13727248.65 10393754.23 11690482.55 11312491.29 7279880.62 11434026.77 10626620.82 9703875.751 8560363.005 13032372.94 12908313.13 12285912.17 8709422.506 10362294.26 13135013.85 14673326.06 13950913.62 10918257.78 12406303.74 11571372.77 12558499.43 12048534.35 12669090.52 11203628.01 11806366.98 7448356.571 12352415.44 2063741.256 1774698.975 1595415.951 2403749.813 C19062 SWEP 2M+Na Unique NA 460.9632 66.5 4 460.9926_82.4 0 0 0 0 0 0 0 0 2072923.225 937379.0342 999161.0467 0 646767.7662 0 892199.1544 0 811602.4783 0 0 0 0 800290.6233 0 0 0 0 0 0 0 0 544867.9116 0 0 1607502.224 0 0 477181.9352 442901.681 0 0 0 1247646.892 1152639.653 705349.7604 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 521783.6933 0 0 968403.0828 0 400519.1936 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 554840.7774 0 580886.0706 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 441214.9314 0 0 0 0 1252210.402 0 0 0 0 0 0 0 0 0 0 2780082.806 1120926.477 0 0 0 0 0 0 0 377839.5211 0 0 0 0 0 0 0 0 0 0 0 233909.4344 0 0 0 3179211.997 0 0 455975.3516 0 366494.8628 399069.7072 4344647.025 0 0 0 520705.1043 0 0 0 0 0 277033.3211 0 0 624641.5222 499865.0446 0 0 0 244589.3837 0 0 0 0 0 0 0 0 0 0 0 C18861 Hexaflumuron M+H Unique NA 460.9926 82.4 3 461.0364_61.9 0 0 2526618.31 2205334.028 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1469513.087 263883.593 0 0 0 0 0 0 0 0 0 0 0 203004.6077 0 0 0 0 0 0 1483276.343 1919469.066 4527508.371 3148696.36 0 0 3269273.417 3649517.007 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1641027.404 3007275.057 0 0 2674538.581 3125403.977 0 0 0 0 0 0 0 0 0 198082.4882 0 0 0 0 0 0 0 444573.6941 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 713893.392 0 0 1636370.91 1392853.388 0 0 2012496.277 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 697617.993 1364386.572 0 0 0 0 0 0 0 0 0 5969363.809 0 1900497.858 2360509.255 0 0 C07034;C13743;C18732 Guanabenz;Adenosine 5-O-(3-thiodiphophate);ADP-gamma-S;Fluoroglycofen 2M+H;M+NH4;M+ACN+H Multiple InChIKey=WDZVGELJXXEGPV-YIXHJXPBSA-N;NA;NA 461.0364 61.9 4;4;4 461.1953_79 852971.62 0 0 0 0 1908541.666 0 0 2440284.104 2744087.887 1473934.857 7727987.916 13902967.01 0 524863.4305 4656582.019 2666032.631 0 0 1199537.56 1247054.001 1029393.856 4655807.908 1645195.774 5201950.79 0 5758908.988 1601308.759 3133785.319 1545279.877 2761750.332 365604.3587 3461018.465 3214925.205 766085.8367 5212031.256 5890266.018 8187375.481 1299401.34 2478809.325 3838186.28 4507544.129 0 1887906.989 0 479976.1168 0 0 0 0 0 0 0 0 0 0 1220822.492 0 0 4702247.532 0 1014117.608 2938186.506 1283605.105 1571470.484 0 0 2397387.605 1514691.065 3305193.903 974521.8011 0 0 0 1583912.672 1169862.555 0 3019177.963 0 1007918.965 0 0 1732665.436 5886042.243 1406597.638 15742308.17 1066172.184 928734.1003 0 1630372.856 0 2531155.277 0 2340122.202 1843032.804 0 0 0 0 0 0 0 1468497.61 0 9681878.895 0 1709147.031 1101263.05 0 1562254.439 6189364.336 0 1665550.611 1003604.342 666353.9895 1177439.209 456886.0135 948278.5303 1149761.638 1429706.423 0 0 2187376.225 1722877.15 8167554.979 1403728.216 1753792.134 1570733.073 7244980.915 10426812.56 831586.4513 1521339.488 3653767.763 0 9348844.982 0 0 1092150.748 385083.208 0 433279.8467 1382157.385 0 0 0 0 0 0 0 0 0 0 0 0 883638.3293 2790357.463 903350.8021 8034183.806 1116372.11 5669341.712 0 4258852.736 0 515906.363 0 2442510.994 0 0 0 791558.3454 2372376.964 7114212.52 0 1548502.672 9039629.84 3893375.21 1095162.846 796414.6118 3545582.476 1246227.068 10147545.77 4196017.376 638812.0442 1035883.842 4966264.038 1434974.847 0 0 0 0 549792.5338 C05570;C08179;C08184;C09477;C11177;C12229;C12230;C14405;C14694;C16951;C16969;C17446;C17847;C19517;C20035 Ergothioneine;Methylprednisolone acetate;6alpha-Methylprednisolone 21-acetate;11beta1721-Trihydroxy-6alpha-methylpregna-14-diene-320-dione 21-acetate;M-Predrol;Triamcinolone diacetate;Hydroxyvernolide;Rhodamine 6G;Chelilutine;Sanguirubine;N-Phenyl-1-naphthylamine;N-Phenyl-2-naphthylamine;Neozone;2-Phenylaminonaphthalene;Deoxyschizandrin;Hellebrigenin;Bufotalidin;Kurarinone;Magnosalin;Rhodamine B;Arenobufagin 2M+H;M+2Na-H;M+H-H2O;M+2ACN+H;M+H-H2O;M+2ACN+H;M+2ACN+H;2M+Na;2M+Na;M+2Na-H;M+2Na-H;M+Na;M+2Na-H;M+H-H2O;M+2Na-H Multiple InChIKey=SSISHJJTAXXQAX-ZETCQYMHSA-N;NA;NA;NA;NA;NA;NA;NA;InChIKey=KEQFTVQCIQJIQW-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA 461.1953 79 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 461.3149_31.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2622241.83 0 0 3597103.3 0 7881923.8 0 0 10647090.98 3530457.005 0 0 3118127.2 0 0 0 0 0 0 4650562.811 0 0 0 0 0 7178266.531 0 0 0 1129131 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1528452.655 8563029.743 9902156.526 0 0 0 0 2826538.071 0 0 0 0 0 0 0 0 0 0 0 0 1256418.354 0 0 0 0 0 0 6903742.994 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1552245.509 0 0 0 16973040.97 22680228.66 47503901.05 395120.8127 0 0 0 0 0 0 1050221.775 0 1759502.218 0 1048547.14 1461389.76 0 0 0 156971.2712 1022540.115 0 0 0 0 0 0 0 0 - - - - - 461.3149 31.2 4 461.3473_30.3 0 0 0 0 0 0 15008754.82 8721962.634 7508862.28 7468963.368 8602179.611 16680634.26 17363678.01 18918369.77 12474474.22 20770993.94 16520275.05 5797142.447 11801942.37 8647676.611 12502375.88 12146162.62 0 12164368.47 0 0 10413597.58 13195579.12 16551706.42 0 10579332.79 8765389.77 0 9605513.615 0 0 9156601.394 6782872.599 6130399.869 8725508.865 11976497.76 9912237.706 57098429.68 9218391.698 0 0 0 0 0 0 0 0 0 0 22283947.44 23839240.76 0 0 0 6766105.812 9567271.362 6893064.954 3913529.974 8742773.623 10485895.61 0 11738298.07 3490529.431 3261207.266 6375084.206 19558887.88 16272501.18 0 0 26431393.54 7494246.814 10618127.41 21012649.75 14833789.89 25309053.51 15035889.57 10322161.25 28136531.97 16843601.82 9622310.541 11418813.01 8335447.738 26126283.51 13855562.54 35213234.19 8030652.519 9801852.901 0 0 0 0 0 0 0 0 0 0 5622119.126 6054110.536 21921797.9 16050137.41 6600777.008 23187857.87 25235671.24 8559887.652 4853975.738 5930367.721 13176941.79 14302285.8 6112171.524 6822526.568 3413526.787 21373423.46 12786871.92 15551382.61 0 0 11051952.41 29268729.18 15431365.08 3215267.441 18406393.48 18072360.53 20336799.22 6196808.08 23737974.73 19935445.04 28707333.16 16123626.78 29503971.89 14276586.43 20477239.65 12901285.28 37109929.35 13392786.53 0 0 0 0 0 0 0 0 0 0 15513154.67 12908516.08 3063788.398 6489257.135 19871488.53 13909931.01 4806354.901 17277371.88 12912526.47 12634805.13 13875609.72 13495385.19 0 0 0 13925883.71 19475363.61 0 0 10670686.67 22632715.87 17327343.52 2578759.044 6233148.887 4983487.063 46581504.68 4156790.9 24328970.41 19612642.69 24992460.6 5839949.626 15123940 13250609.54 8294272.071 9338531.301 0 0 0 0 0 0 C06543;C10801 Solanidine;Cyclovirobuxine C M+ACN+Na;M+2Na-H Multiple InChIKey=JVKYZPBMZPJNAJ-OQFNDJACSA-N;NA 461.3473 30.3 4;4 461.8353_26.4 0 0 0 0 0 0 5354905.773 9513362.413 11163626.81 8960279.275 8950351.264 12369582.4 18322052.78 12337483.85 8289017.279 9550730.769 9452659.895 10104005.36 14639565.68 7250301.899 9441941.243 10846477.52 0 13715804.84 0 0 8468281.563 19245974.35 5204893.669 0 16984104.77 8111494.702 0 9749646.899 9871656.706 0 14355965.28 7772112.191 6420807.673 11609408.31 10702434.02 8776739.693 7581034.831 8407840.007 0 0 0 0 0 0 0 0 0 0 17451506.55 9601250.972 0 8865861.72 13316645.3 9969728.78 11991645.82 9496939.243 13047227.35 6647834.834 8754551.146 15906286.1 10266644.61 8440338.224 14880698.83 6888651.036 9369369.838 13069252.23 0 0 10428448.47 13194375.67 11629198.43 9915852.953 9787383.269 5894338.509 10872506.29 8340434.425 16087915.95 9617877.131 13946985.64 12091412.9 10364954.19 8714248.504 8077801.796 8205228.363 8213753.906 11724078 0 0 0 0 0 0 0 0 0 0 11116735.22 12237611.85 8229771.484 6129889.97 14080485.83 18866900.93 22492430.39 11626238.25 8572623.345 6097806.397 9438576.853 11644911.98 8490443.685 10654606.53 7611188.302 11633977.53 11584379.07 10607126.19 0 0 8850244.419 10064816.87 7807240.549 8064472.197 7910832.377 10749164.45 12288394.34 7385859.626 8548591.174 8966670.92 15870983.32 17527844.36 8463592.591 6270787.38 9894563.525 9545432.56 11686991.34 11491633.68 0 0 0 0 0 0 0 0 0 0 11245546.55 6035461.006 4561931.201 7059345.577 11426755.53 6845365.195 0 0 13507185.41 6386555.331 10023316.32 9040613.632 0 7498287.134 14106853.11 12180657.87 14463150.46 0 0 12257702.82 9174542.131 15878791.39 9431067.349 10054655.11 10067441.81 14462151.77 9471793.31 22325327.98 9680877.93 13232865.26 11654032.51 14280229.65 9018300.156 8410683.629 5127089.434 0 0 0 0 0 0 - - - - - 461.8353 26.4 4 461.8743_51.8 1725547.443 6400554.567 2880632.547 2779877.234 3066010.782 1226270.249 0 0 0 0 0 0 3720362.817 0 0 0 0 0 0 0 0 0 0 0 1186411.996 0 0 0 0 0 0 0 3662915.904 0 0 0 0 0 0 0 0 0 4825504.093 0 0 0 3108414.307 2110649.199 3649806.134 2751752.904 2569361.518 2884242.621 393596.3995 363993.6281 0 7153873.053 0 0 0 1113755.743 0 0 0 0 0 0 0 0 0 0 0 0 256644.1739 0 0 0 0 0 0 0 0 0 0 2836661.27 0 1880062.532 0 0 0 4604004.863 0 0 1811801.166 754372.3772 2775035.949 1696738.921 2848513.923 2041758.201 1622185.118 2188133.909 589972.9595 497132.8907 0 0 2558039.956 0 0 0 0 0 3397289.901 0 0 0 0 0 0 0 0 0 1368142.409 860388.4679 0 0 2454004.255 0 0 0 0 3484444.582 0 0 0 0 0 0 0 0 0 0 611144.4969 931026.5546 1910890.253 3462435.083 2713944.843 3851232.453 3870775.288 1928757.043 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1977057.94 2151649.648 3570036.869 3842282.103 C19916 Halomon;6-Bromo-3-(bromomethyl)-7-methyl-237-trichloro-1-octene M+ACN+Na Unique NA 461.8743 51.8 4 461.8817_99.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 519190.5629 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349175.8374 415303.7982 0 550819.3775 354949.6137 467616.2569 571004.4161 276587.3856 633952.0044 0 0 370953.6198 491458.5 431248.3402 536919.9544 225352.3148 345247.3678 412266.811 0 0 397632.3983 475210.7228 348465.4647 520561.721 558489.932 482759.152 482947.1354 0 376022.2984 275215.3944 334048.9273 0 554675.7549 0 428675.557 544293.6677 526636.974 0 489496.503 385717.5109 0 0 0 0 0 0 0 0 419993.5817 340248.9228 419973.045 446010.9687 0 592950.2122 0 511989.9408 0 0 0 441364.3509 0 0 0 529801.1531 554553.5606 0 0 0 394936.876 504150.069 0 0 0 0 430997.0871 325094.8389 0 0 0 0 0 423818.338 0 485691.1619 482765.0821 461550.3125 0 389055.4912 0 0 0 0 0 0 0 0 473888.6133 418239.1754 523735.5078 405601.2529 505597.4586 491926.7004 456051.8738 338775.6791 0 0 0 0 273172.1097 0 0 0 0 0 625146.6826 466632.8242 439928.4077 401402.3726 0 0 514747.1488 0 0 0 0 0 0 0 0 0 406802.6954 0 352445.0138 203851.5972 234700.0098 0 0 0 0 - - - - - 461.8817 99.8 4 462.0065_69.9 784649.2394 0 693405.4108 783257.2166 0 0 0 0 0 0 0 0 561769.8042 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 682567.7343 803913.6792 0 586362.6931 454134.2539 324265.9735 0 0 0 0 0 0 0 599615.3119 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1649684.672 0 0 0 0 0 0 0 0 0 0 0 0 576281.4848 578832.4459 299222.6457 0 0 0 0 0 0 0 0 0 0 287756.9111 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 502300.1899 0 0 0 0 0 0 0 0 0 0 0 0 508480.0794 488466.813 0 0 650190.3638 392945.8847 0 0 0 0 0 0 855878.1086 0 0 0 0 2606623.829 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355661.9363 377291.5718 0 846243.7705 C11038 2-Deoxy-5-hydroxymethylcytidine-5-diphosphate M+2Na-H Unique NA 462.0065 69.9 4 462.1455_14.2 1815662.794 713101.3659 595836.8415 604446.2877 651994.6116 622861.2583 594770.1062 654436.2282 2535978.94 682358.1943 605529.3134 711763.5799 714788.5151 503442.6549 675425.4949 658564.6015 615019.0371 634873.0698 654444.4716 631624.7776 1044714.507 644693.3145 644527.2688 650497.8457 4581805.548 4672709.053 655166.7505 693559.4048 705779.6565 0 663089.8355 692188.6451 674086.9237 616351.3275 719378.9113 0 670450.4067 1116464.669 2161503.651 705039.7132 648393.816 667073.753 686798.2466 691741.9314 566707.6098 635920.7667 539557.383 671120.8699 16215338 87000.90558 56531.52507 0 58338.79909 6606.718903 71686.01086 50757.59548 445061.5098 75769.77154 72948.68664 78634.95241 78263.17334 87516.98668 113611.2299 4293158.894 184153.6674 101880.1217 99691.16683 98281.15247 72644.23971 1878015.799 66087.4089 657010.6963 6749003.875 9510273.545 402870.1307 2993423.5 781013.8018 66462.88463 1001292.371 4642542.761 2128607.828 757213.0762 26506.66875 3144425.476 43174.93961 626746.0847 71395.55846 2361903.154 2403190.434 2485810.146 1944932.862 62464.14728 1612703.114 1956716.252 0 3121767.813 11104486.21 0 0 0 0 0 0 1982272.18 5000743.121 2423322.192 2207601 0 0 4397627.418 0 0 0 0 0 2477787.62 0 0 0 0 1445471.418 3644286.092 2437393.184 3347666.564 3520575.517 5151115.819 1601698.118 2407079.816 4099675.441 2572349.117 1933057.273 2385536.994 2649564.161 2945291.792 3145906.394 0 2248850.058 0 3359418.421 2709047.185 688810.4412 651038.3983 0 0 12465342.67 383660.4367 460628.0171 380064.0277 447024.8566 405412.7742 430919.7064 434166.7384 455564.0639 418186.3657 434710.9293 438380.1922 0 0 415526.5928 460206.9937 465880.344 396958.4961 460851.409 447481.7032 399725.7386 409536.8712 402740.5236 3528807.66 4431512.761 446355.8883 504653.5374 7492909.54 452112.9603 463736.1839 458135.6875 6282807.266 411831.9719 436846.2342 6640578.114 475232.6175 1629656.966 443312.1228 484149.3773 504461.9436 490439.3698 479252.8674 443654.2546 480059.0909 408886.4183 12332542 497151.1908 C06839 Azlocillin M+H Unique InChIKey=JTWOMNBEOCYFNV-NFFDBFGFSA-N 462.1455 14.2 3 462.3382_24.6 0 0 0 0 0 16830.06796 2468432.774 4259501.689 5280848.172 3874699.106 4840854.099 5029044.004 9267188.376 5057988.888 5222484.975 4076636.179 3842764.669 4674394.463 5921954.673 5853015.725 2934485.477 5549308.749 0 6550472.407 0 0 4432019.868 8561492.238 2496806.169 11044195.86 7334163.446 3378484.921 0 4649473.573 4980965.868 10243130.27 4971194.973 4149437.627 3244061.275 5695387.984 3121237.638 3620534.489 0 3654792.128 0 0 0 0 0 0 0 0 0 0 9114900.794 4177499.468 0 5645573.566 6580771.067 5410061.87 4642594.793 4457212.368 6703103.54 2605173.267 4217741.67 5107748.563 4597070.21 4062529.301 6693977.193 2717866.138 10419189.55 6328997.543 0 0 2330221.142 6442083.531 5703589.763 4195002.571 4252596.197 1821215.682 3632207.792 4356694.994 5583018.084 6369031.938 5463509.096 5109235.683 4888264.913 4458847.921 4654388.305 4436083.078 4662631.008 5748987.714 0 0 0 0 0 0 0 0 0 0 5305843.751 6309748.07 4270230.208 2507621.208 7117667.797 9921638.347 10311145.98 6077126.364 3952600.407 1929298.528 4773855.528 2039876.738 6947626.462 4964345.131 3989474.576 5648639.793 5945270.988 3461998.797 0 0 4220022.242 3562570.772 4934279.336 4972784.163 3895932.068 4514929.394 6235298.54 4745740.455 2520338.82 4543576.047 6209695.303 8442323.552 4840560.033 3090911.686 3925254.369 3881400.22 4565240.325 3476032.188 0 0 0 0 0 614006.4743 0 0 609790.4456 617650.7023 3346062.452 2993043.095 2638943.403 3550343.969 3975362.423 1386071.878 13105525.86 13445713.07 4499575.207 2855353.661 3857584.305 3588166.9 0 3853468.248 5864812.098 4296363.08 5942186.575 617168.1955 612118.6245 4185397.718 2807023.961 3224716.586 4020101.952 4576061.418 4561533.624 4779274.613 4130579.068 8886327.2 5270817.346 5397344.655 4721816.924 6261957.14 2931945.316 3812027.384 1955184.36 0 0 0 0 0 0 C01747;C03108 Psychosine;Galactosylsphingosine;O-Galactosylsphingosine;D-Glucosylsphingosine M+H;M+H Multiple InChIKey=HHJTWTPUPVQKNA-DWSXXLTBSA-N;InChIKey=HHJTWTPUPVQKNA-KEVGHMQTSA-N 462.3382 24.6 3;3 462.3518_30.7 2985414.017 3126424.734 2883870.657 3037188.873 0 0 4343305.598 2917420.801 0 0 0 4375461.734 5593963.721 5479115.033 4758254.541 6535256.211 6076931.851 0 4517208.539 0 5236024.994 3041269.434 0 5177100.85 0 0 0 5215876.805 5479324.834 0 0 0 0 0 4152556.549 0 2388881.723 0 0 0 5223378.096 4014162.62 17735972.02 0 0 0 2684346.869 0 2638622.261 0 0 0 0 0 7546548.129 7530618.829 0 0 2078628.224 3166566.415 6257421.274 3151005.717 3179010.17 4150603.884 3805869.174 5904585.159 4264871.053 1922971.244 3157110.691 2959261.014 7999139.173 6974634.38 0 0 7400793.412 3748942.683 4570958.902 5622905.932 5098496.77 7736119.942 5979229.553 2486087.557 10442149.7 4516429.795 4477962.823 1871601.725 3120323.996 6776186.705 6230737.318 9906057.517 1985887.52 882388.1403 0 0 0 0 0 0 0 0 0 0 2759180.265 2026314.918 5869979.44 5282500.331 3572049.37 8569632.465 9599499.267 3446847.928 3547994.159 2929370.154 4588313.424 7714946.35 2671431.447 3279498.534 2252589.05 6952271.586 2842748.228 6313996.78 0 0 4730047.596 8162971.428 5352971.231 2445197.016 6293030.027 5361341.727 6351427.928 1055055.255 8232754.74 5782050.997 10347242.31 5451309.509 8273911.821 5552664.002 5470452.995 3780993.194 11008454.55 6277673.325 0 0 0 0 0 608831.0002 200915.6685 0 0 0 6825316.473 4802501.928 1837884.841 3517175.067 5807851.238 5378091.48 0 0 4187021.688 4690045.207 4747767.274 4184833.69 0 0 0 4901024.719 6079769.371 0 0 5671731.568 6759240.917 9536872.27 2268475.619 0 2996086.907 13778531.09 2975887.516 8078749.884 5723854.641 8578960.164 3012489.508 5704092.574 5124649.205 3071654.781 3310177.169 0 0 212541.0197 0 0 208937.47 - - - - - 462.3518 30.7 4 462.6435_58.2 2140186.827 11608108.11 9384278.098 8906707.665 2012129.54 2065471.872 3002343.506 2806547.502 1713623.208 1548287.523 2033463.942 2120976.534 2111659.241 2437757.371 2893218.675 2059625.96 2815479.144 3067195.512 2409339.444 2083710.79 1956088.974 1939332.029 3342190.877 2300910.787 1869456.287 1783906.215 2066856.575 2087510.356 1741968.381 0 1731779.091 2554753.372 1670702.4 1938127.893 2030179.192 2442535.429 3005558.665 2386264.475 2913719.039 2448136.191 2720065.068 2358055.32 1660439.301 1979057.184 2228553.623 1885049.954 10482006.81 8979062.588 14741487.63 14375890.34 8879692.684 8734821.036 3245402.167 3238971.004 2953602.412 3500997.176 3449959.481 3654021.7 3240276.822 1095892.249 4090631.849 2988240.332 3457448.718 1766533.663 2527317.08 3367493.595 2255119.808 2564973.947 2283051.512 2388346.386 2452412.999 2541147.746 2750800.364 2871257.472 1985889.985 1730396.803 3302722.379 1290190.681 1720588.539 2008384.618 2066051.67 2533202.818 568381.6526 1735428.513 1684752.482 1265753.122 2341855.059 1937561.071 2225741.834 1314039.509 2139666.319 2094981.367 1610798.796 1683843.443 8507993.813 8872751.211 13699337.43 12484532.84 9360919.113 9854415.805 3168703.338 3222255.788 1838871.186 2437193.153 1934756.409 2580248.813 2125782.601 2230107.67 1088138.817 1481782.223 4427688.657 2667283.015 1938838.493 1530017.109 2741326.711 3063224.789 2690995.725 2445036.735 2142047.285 2336947.824 3165427.597 3127964.896 1161180.54 2300484.363 3855583.552 2006108.523 2786333.104 2462344.003 1148140.053 2405945.34 2274059.376 2459415.399 2044598.187 1415828.893 1346922.749 2406934.818 1553971.137 1895727.492 1508796.055 2330147.997 2216181.963 2376039.219 8783696.76 9909230.288 13725141.36 12093602.61 8054948.269 8812893.345 2765757.83 2882550.852 1756161.538 1961189.772 3601292.204 2559022.998 1871867.921 1919075.883 2624595.824 0 2991286.487 2113080.331 1618868.779 1257708.353 1885490.007 1046183.255 1476891.193 1985606.762 2217732.752 2911423.441 3029327.106 1275567.1 2339234.775 1825074.177 3060315.368 1811069.59 1653569.241 4891829.262 2180224.652 2774282.242 6195185.172 1721392.154 1480750.667 1413855.975 2342688.431 1881737.517 1447580.553 2142645.572 2197772.734 9681417.469 9820574.901 11783226.22 1976750.425 - - - - - 462.6435 58.2 4 462.7778_58 8115299.157 5977857.505 7060680.78 7803189.805 3109878.572 9127717.998 12180321.62 8653513.377 2856688.971 9242823.223 3823392.313 7285055.209 16130654.16 11174437.14 7687051.752 10010534.33 2011240.709 7644879.034 2411393.383 11543902.86 8550538.262 1837753.892 13190071.42 7553639.381 5619718.82 4732441.391 8282175.513 6820036.232 7835715.91 17251418.46 11904451.84 10228700.92 5396536.673 13337717.6 7495913.725 3505860.796 9952213.987 2111962.446 13758035.06 7751627.775 13361848.81 17519847.53 7401537.175 12174209.81 5747911.967 9380065.754 6712965.684 6204054.059 5422063.105 4285809.367 3732480.317 3950897.257 10469245.94 10197329.62 15357480.52 16894106.48 9637117.597 17153646.54 5438990.399 14010337.38 12078551.05 10772077.94 1015498.144 11974967.33 7480213.356 10375948.85 10194957.49 14487357.8 6807657.39 5341739.559 3959624.469 9785718.299 8710658.292 10046046.25 13579357.87 14909058.85 6210871.356 16405557.27 10096400.81 5644106.184 4849026.279 4167336.45 7518196.625 4534715.753 14962095.49 12199179.33 593241.7522 676773.3926 4980972.71 4927696.224 12390534.14 13585774.59 9092567.467 8609862.114 4085461.794 3871388.01 3323452.631 3678717.557 5717975.943 6026183.604 10421536.06 10705259.52 1201152.498 6120222.957 6114985.066 20805603.27 6810201.742 5388001.095 14591566.15 3588647.096 14879003.21 18297473.66 6423167.199 6649111.31 9039461.882 9722689.801 7322894.932 8450872.108 17189251.44 5266923.057 11310253.53 10779520.01 14583004.04 10740873.88 1667058.839 5643372.917 9123977.445 8892290.364 4178601.521 5650322.841 1296170.017 5562701.512 14402291.48 11028516.79 7005393.238 10537598.21 10934326.52 5921621.936 4675360.975 9417353.625 10295015.91 9863314.036 6155142.876 4722947.29 5446572.471 2005455.611 4954436.948 3318145.136 9320809.558 9751304.812 14592730.56 12635606.37 13218650.91 16130197.33 12116910.93 12377786.25 11032094.35 10743099.63 13659000.25 13616441.32 0 0 8503028.416 13199181.89 0 11654165.42 17245279.34 9045702.23 9304294.056 0 13319131.41 12699597.67 13469660.46 0 0 0 18426724.47 16147455.54 11080795.7 14926254.16 9784060.876 13077516.08 16011443.23 9740901.225 11343144.39 8334457.013 8272389.144 3888858.883 3417471.276 2595177.758 4875767.33 - - - - - 462.7778 58 4 462.8265_27.1 0 0 0 0 0 0 3137972.628 5115043.103 7000353.579 3627999.356 4865355.507 5657664.628 6809718.678 4645993.829 5720918.049 3908764.832 6472159.347 3679090.74 6039744.394 5488823.047 6676752.655 4772578.177 0 7897979.588 0 0 4749219.336 8061403.7 3099600.451 19385634.17 7397273.448 4362014.674 0 5265693.855 5001099.687 12122019 7195758.697 3782611.9 3693471.709 5992228.041 4931115.557 4569800.231 3374617.903 3976198.705 0 0 0 0 0 0 0 0 0 0 8211796.212 4923696.288 0 7417145.379 6870109.328 3852985.956 6670732.035 6530452.037 9479307.564 3368074.046 3069935.418 8136622.197 6448663.336 5018709.127 5580597.868 5471383.865 6590845.579 7735043.81 0 0 7647663.502 4752792.494 8617920.626 4694819.277 5748319.914 0 6587836.526 5885453.227 11378315.71 5497648.981 7203857.361 4718421.249 5878255.57 7038086.228 4082494.083 4709418.16 4817131.299 8320737.569 0 0 0 0 0 0 0 0 0 0 5339898.986 7709544.308 6208118.885 4674378.949 7178824.762 11514053.99 14077682.05 5337690.312 6736423.913 5131458.216 5801103.16 6621998.501 8536422.43 5780301.221 5679230.244 8662951.194 3404263.114 4805775.517 0 0 3471185.512 7936484.376 5717115.426 2500793.775 4143994.823 3101330.824 7346743.342 3528883.86 2825010.486 6214842.034 12348282.7 8525389.387 3374231.647 3818614.255 3771385.351 4760865.898 6843628.524 7916917.928 0 0 0 0 0 0 0 0 0 0 7945848.656 3261384.836 3615281.007 2727295.029 5600459.654 2633064.23 11881851.18 18347466.88 6456357.093 4702150.922 6045266.313 4670453.881 0 4235613.862 6572978.018 6674086.563 8302587.465 0 0 6266894.209 3904760.408 6223679.947 4924048.758 4662316.894 5033072.859 6402042.218 7363141.52 10641139.53 5005347.151 5697293.113 5483711.749 7322475.702 4767063.913 3933851.935 2409117.025 0 0 0 0 0 256347.9984 - - - - - 462.8265 27.1 4 462.8397_26.3 0 0 0 0 0 0 0 0 0 0 0 0 5732726.031 0 0 0 0 0 0 0 0 1602048.963 0 0 0 0 0 0 0 0 0 0 199918.3798 1312387.445 0 7298390.039 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1392914.839 0 0 0 4497592.896 0 0 2933099.742 582961.0338 0 0 0 0 0 1959306.553 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 42983.54582 0 0 6764385.736 0 0 2700629.153 0 0 0 0 0 0 1882441.143 1086916.695 0 0 3165206.232 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2351966.299 0 9517213.79 2684186.031 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10534241.99 5612473.789 2081674.133 0 0 0 0 0 0 0 0 0 0 0 0 1744149.53 0 0 0 0 0 0 0 0 5847877.672 0 0 0 0 0 0 0 0 0 0 - - - - - 462.8397 26.3 4 462.859_52.1 0 8221318.083 4616794.168 5660843.828 0 0 99554.55494 0 0 0 0 0 0 0 0 0 0 563082.8125 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3699065.488 2551218.314 7524501.972 8810844.049 4478861.098 3247717.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3331911.549 5024836.253 7956560.388 5697818.245 2670543.114 1716351.228 0 0 0 3398278.36 0 0 0 5173254.712 0 0 0 1034855.505 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6329104.812 2831959.684 6853583.043 4370651.786 4791830.469 3604859.555 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1944562.172 0 7651050.531 0 0 4330995.526 0 0 0 0 0 0 0 0 0 0 5990061.664 3533737.617 6813004.329 0 - - - - - 462.859 52.1 4 462.8707_50.2 8739533.231 0 0 0 2111074.078 2142852.627 5458055.897 4191924.094 6735947.993 3080962.514 6065023.823 4627132.139 4458635.609 4663378.283 6224489.591 3065992.799 3618419.46 3779950.632 5991295.298 3565940.958 1932568.116 4417849.861 3514752.725 3348966.125 2644944.598 3413602.949 3455703.239 5557972.687 2086158.003 8280666.269 4592134.419 3210472.602 2241781.606 4443004.002 5190888.258 14798031.72 2352697.163 2544685.131 3364614.997 4334198.335 5320819.025 3142141.796 4463278.605 2125506.519 3058253.829 3225924.746 2892883.742 3169015.212 0 0 6246976.873 8454351.07 4757687.201 4715813.139 2804660.293 1608678.381 4343796.3 2889480.12 6439353.658 0 6942807.248 5502509.018 0 0 5571748.64 1363740.246 755915.3529 5113061.388 0 4419574.677 0 3798964.811 5563717.467 4734964.655 2352678.401 6711809.932 4243738.169 3187334.689 4886340.501 3034435.573 3690545.947 4174595.593 6139833.618 6241729.994 5507054.986 7124858.28 3064009.606 3027339.51 5285662.316 2575417.64 8120129.881 5450658.396 7990260.153 6768561.044 6212642.587 6170420.734 1540025.797 90028.11688 3394446.375 2128701.553 3776230.346 3776343.96 4213591.155 2346264.369 4998739.915 3125901.703 3903732.809 6558259.2 6736074.589 7187793.627 0 6304175.067 8268389.175 6755323.427 3681358.219 4247183.15 5833308.922 2049846.068 4831092.957 5493779.995 4344600.573 3578737.749 0 3368151.746 0 1110411.27 3573993.795 0 11024862.47 0 7134087.938 3003595.91 7637330.236 4221886.988 3402373.254 2418725.603 3638749.291 4508732.751 7330999.424 6945443.882 5041958.938 5392737.945 2560888.878 2276255.106 648427.867 933492.7239 3338188.316 1817976.887 4256102.949 3678895.601 6572166.946 2997510.461 4366127.689 2378104.99 4749337.14 0 6309459.517 8995619.768 4237786.956 5333713.154 6813258.177 8762913.594 4959581.595 0 0 3905464.063 3936802.529 3512440.734 2551695.11 6899113.118 9980012.079 1476266.307 2634987.158 8790447.329 4998248.493 6565941.386 7994253.321 0 6574472.267 6651156.821 4812227.388 5873417.549 2649877.476 3891609.568 3342638.306 3893372.747 3616737.799 2373244.52 1991490.222 1449984.588 5257305.646 C01874;C17084 2-Iodophenol;66-Dibromoindigotin;66-Dibromoindigo;Tyrian purple 2M+Na;M+2Na-H Multiple NA;NA 462.8707 50.2 4;4 462.8829_64.9 0 0 0 0 5439344.353 4805836.28 0 3218798.359 0 0 0 3028109.247 0 0 0 0 3213731.085 2522841.633 0 0 5698273.092 1779139.089 0 3787801.56 4937956.203 2727729.545 0 0 1074164.799 0 0 5086334.816 3082225.794 0 0 0 4055203.291 0 2047505.446 2145696.386 3702181.976 4672175.646 0 3447134.078 2458456.69 2539413.452 0 0 0 0 0 0 0 619954.9941 745074.1875 0 5437149.934 0 5067245.75 2887767.196 0 0 8032967.327 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 778847.3734 0 0 0 0 0 0 0 0 0 1074754.563 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3782678.179 0 0 0 4093071.502 891557.2698 0 0 0 0 0 0 0 0 0 0 0 0 3495230.891 2482330.362 0 0 0 0 2145103.551 4740087.342 0 0 227583.7414 2795036.151 0 6025161.071 0 640117.4782 609480.19 0 0 0 0 0 0 0 0 3275149.425 0 0 0 2413500.071 3418600.051 0 0 1651635.791 0 0 5090742.795 593630.6928 2202791.891 0 2053375.423 3666645.039 0 0 3633614.287 6715741.5 3269512.412 0 5722085.304 953125.4092 0 4627557.182 2611662.746 0 0 3992233.419 3792678.142 2183787.069 3816597.576 1823221.918 752488.0808 1247138.524 0 0 0 0 C14430 Dichlorvos;22-Dichloroethenyl dimethyl phosphate;DDVP 2M+Na Unique InChIKey=OEBRKCOSUFCWJD-UHFFFAOYSA-N 462.8829 64.9 4 462.9603_68.2 585327.6329 0 186304.7169 0 6337349.143 9902316.541 4116831.883 5118346.584 2704566.372 3049189.549 5558137.024 1688468.034 2365200.833 6935782.022 2006977.351 3762114.775 5925383.94 5791262.764 5695429.507 3164933.517 3546267.971 8996537.297 3146409.164 6328686.48 9221679.665 8564635.382 3401337.524 2359070.96 7439084.868 3960848.992 4897344.377 2756449.276 4846550.584 6898040.728 4452811.899 2640751.993 1636998.496 7089691.583 4208073.794 5551211.444 8185667.958 8684960.356 6408493.9 5702367.496 9575032.873 9631819.734 398205.4849 945268.4003 909698.5334 2024735.942 4014488.371 4590384.735 4317684.584 8267140.494 2866423.537 3807157.539 3969497.114 2459625.145 4508056.187 2877493.663 2231621.44 3880242.724 2187535.548 6494790.583 4811876.759 2606684.848 2626463.936 4575910.472 1926704.008 5168331.865 4270912.435 4796275.355 5724674.926 6504473.937 4499830.858 5341628.896 6137635.857 4082967.015 4522967.323 3740827.633 4151685.25 2316446.088 5173455.884 4594299.671 7004774.32 5580772.2 4903716.317 7362115.641 7297298.983 8119354.45 4898968.605 4340980.478 13563122.34 12872158.66 3473859.829 2650183.343 1415321.03 1071644.527 2274446.409 2003382.087 5902065.971 5229941.854 1179567.285 2365922.867 6598525.987 5581669.678 2602923.423 4192099.014 6133006.442 1398141.026 5045840.385 952246.8171 7575885.061 2996513.794 4348962.746 6106522.249 5278713.591 7350340.126 5100579.928 5638661.1 6892652.916 4187207.178 7365202.379 3640602.679 2555782.42 7227798.029 2314723.815 7939663.754 6237490.107 4518449.618 7307440.271 5725717.325 4016897.827 6334958.079 6607605.719 4574114.861 8083405.023 7447044.342 6479511.25 8528462.528 9834121.718 8997621.772 1710904.128 2531323.787 100582.9812 593373.9941 677302.589 914462.7535 5679240.08 5483279.589 7380729.196 2746352.518 3903686.792 4537462.048 6263412.825 5963338.181 3129569.057 632929.7403 3010594.191 3829790.913 8950582.283 6962083.358 5561871.011 3298730.436 2211612.27 5837127.628 5141220.579 4804736.128 3779954.744 8455929.606 9243605.585 7952212.394 3140356.362 6133158.107 8525809.704 6111325.181 8672442.629 2514767.199 5322048.567 7628302.525 7735328.097 6796002.55 7283483.185 5371679.173 8018109.681 7780715.858 7364150.588 514575.8629 639478.4998 671067.1906 903211.8573 C01155;C01156 Quercetin 33-bissulfate;Quercetin 34-bissulfate M+H;M+H Multiple NA;NA 462.9603 68.2 3;3 462.9819_71.7 760731.0495 2004316.016 1330789.359 1328517.113 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1309245.526 1432835.192 2530330.675 1609280.359 1010010.723 742598.8774 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 702588.3527 643668.0829 1638650.394 1534089.944 942511.1483 898110.7918 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 501714.1186 685366.4835 1815810.33 1444396.771 540786.3281 887845.5009 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1010075.351 1492004.931 2013501.256 1620544.937 - - - - - 462.9819 71.7 4 462.9901_85.7 2125955.253 0 0 0 2079817.986 1818110.567 403536.4264 0 0 2526230.394 2063246.375 1649746.514 1393085.585 0 0 0 1236793.555 0 0 1310673.525 1193270.486 4225107.594 1616539.169 1905894.795 1491016.792 1635731.222 0 1525602.783 3425830.325 0 1855509.201 1728432.513 2216734.875 2741291.61 0 68963.02592 0 1930383.756 1299329.131 0 2096074.718 4132751.05 2804280.436 2968695.855 1708790.417 1650244.987 1549052.95 1125665.301 1576132.823 464424.6885 671480.9716 478755.6135 583171.0932 499975.5409 657939.5737 653749.2962 1021996.365 1039939 0 0 889311.0327 797974.0466 5193454.457 2064435.825 1589294.564 834348.3709 745041.2743 2438415.264 1238814.121 0 0 2325627.024 623705.0191 642464.0856 2036879.816 3269225.218 1834237.342 0 1393939.125 3223474.881 2237499.692 2610357.198 2440611.105 3733468.238 1931803.296 1111902.396 3052363.711 2610135.929 1806892.544 3556427.065 1204442.028 1575266.375 2947400.34 1637186.934 2269183.873 1666574.445 2059675.529 387329.7648 437482.3814 477840.238 287583.4819 355303.0208 2575285.925 1711651.069 935887.794 1349997.354 1935195.516 1676576.46 1689059.895 807898.8675 2358631.419 1905252.916 3178867.064 2009852.467 1199729.392 1344486.41 1329179.656 1848211.829 2576594.134 2257736.147 338551.3133 489947.2588 2452404.642 2383448.522 3251347.449 2209260.172 2208197.725 2933869.509 5145893.515 3844857.819 2772844.325 2144569.384 2669030.371 990278.225 4964567.572 1500950.509 1398672.46 1752591.612 2588630.577 1612169.663 1331283.334 1340364.335 680009.506 0 358433.6471 771711.0232 854876.828 742318.4744 1016847.558 947432.9216 1463496.406 921831.6004 1209785.659 868175.9782 1951819.437 1961875.408 2185977.212 0 1642856.287 2875953.099 2260269.082 3232283.625 1614353.53 1181386.172 0 2837727.924 1418069.572 961634.2081 944854.7111 2154337.631 1799371.467 2523983.926 1132782.988 1889020.545 2972841.583 3935473.434 1870635.246 2097844.909 5714524.828 1739282.308 2222486.428 2424900.521 2232426.071 2533890.569 2282588.17 1486336.359 1314394.412 831952.1213 868338.8376 585228.5385 1977712.172 C18851 Flucarbazone-sodium M+2Na-H Unique NA 462.9901 85.7 4 463.0612_66.7 1279313.845 0 0 0 2913028.141 3390068.154 1545852.504 2372988.797 2388832.865 3499755.099 3693764.686 3377240.982 1751850.647 1551145.175 763133.3454 2584393.944 1176321.019 950358.5137 2921797.209 2652303.572 3934133.828 1998305.044 704083.3542 2714984.62 1971267.718 2663871.735 1592888.274 4161801.807 2761698.035 1940753.86 2517147.495 1840467.116 732739.9296 0 1683909.109 3400125.832 2477098.192 1181071.497 970165.7716 1177162.214 2272364.217 758536.3061 2931066.513 2134632.005 2469090.341 2797146.632 0 0 0 0 1541691.286 1465308.481 1593773.691 860758.6678 2005410.762 1440220.951 2173672.741 1612861.832 0 4659172.552 1393243.664 2267532.487 2570756.963 2293979.352 3036742.357 0 989356.0742 3227880.814 2013596.578 2350674.379 395899.3203 0 1004487.392 921081.107 1780241.637 3887189.796 533801.677 1521306.452 2095721.291 0 1509720.032 2066432.849 2025495.129 2940819.524 620221.9128 3594760.29 1110087.14 0 1428870.627 4229360.187 436934.6758 813823.2865 3091492.453 3617241.907 1481650.736 1734386.724 1373834.104 0 611564.3384 551605.3484 1039382.801 1278964.68 2218213.317 0 611119.9811 742595.6183 2792818.184 837160.5464 2681252.222 0 1363938.137 3297530.207 1825971.732 3394673.547 2449502.425 1163965.773 601612.6341 3693991.098 2746128.386 2786536.605 2131871.277 1476859.579 2649387.627 1308484.626 753274.4355 2421530.704 1168972.958 1038238.866 2162569.53 3048714.052 3037088.982 721033.4657 1158639.942 0 4010853.166 2731675.57 3025535.312 1517832.929 4306614.339 1084061.218 2182595.611 2220369.019 1189429.725 1119617.397 0 1400691.516 0 0 691819.0954 1272900.975 1656280.177 0 668365.3981 664307.1122 2516484.292 1419308.99 1071116.648 1564345.51 1394260.267 2922610.29 2821773.852 3566695.369 2826140.598 1407136.658 942441.1388 1465244.909 1833701.528 1274964.216 0 2054476.195 1505134.443 2556356.777 779271.4624 3464112.99 5427209.494 2205145.663 2794226.823 1063095.74 2051415.59 3410069.181 3254037.182 1925277.851 1009665.221 4931119.405 2848526.209 1737563.027 2131830.837 0 0 0 1464092.525 C01275;C06435;C09964;C16149;C16214;C20727 (3E)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate;trans-2-Carboxybenzalpyruvate;5-Butyrylphosphoinosine;Inosine 5-phosphobutyrate;Purpurogallin;(3Z)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate;cis-2-Carboxybenzalpyruvate;3-6-(Carboxymethylene)cyclohexa-24-dien-1-ylidene-2-oxopropanate;Kaempferol 3-O-beta-D-xyloside 2M+Na;M+2Na-H;2M+Na;2M+Na;2M+Na;M+2Na-H Multiple NA;NA;NA;NA;NA;NA 463.0612 66.7 4;4;4;4;4;4 463.1295_26.6 5645370.095 3453371.358 3244022.994 3404058.854 12520768.01 12685810.36 11403267.4 1774092.464 3191989.815 1848621.655 2401639.111 17110878.67 804436.7065 1324559.16 19377867.48 1656890.512 15512562.96 2147679.824 1209158.382 3516968.468 1793982.49 2323051.871 2673133.054 8857933.446 12081630.91 12070946 968144.4697 930296.3414 987557.9528 990094.5151 4197653.502 2158610.843 1902628.438 1291149.518 1578400.838 383145.8061 12254180.07 1483515.963 2769240.481 2555816.015 2207573.173 1974368.061 2533598.23 1734498.649 1063371.022 2476902.497 1260060.601 0 3877711.204 0 0 0 5594645.562 4565463.394 2177576.398 7591141.309 8357779.826 5467712.18 2104486.541 19858076.44 0 6951805.403 0 7447486.38 4413517.309 3850919.204 29020854.91 4354506.638 1495370.708 4205735.099 1607210.039 4486875.321 18669120.46 20462236.56 4733382.253 8548492.918 7204196.281 0 6330915.489 0 4215212.327 4158722.315 4715710.818 2468611.551 4978808.312 2076283.821 0 2872810.654 5734086.326 6881829.242 4347680.022 6447328.931 6354546.16 15377137.16 0 674664.8593 6789466.581 2590197.382 0 0 3328870.346 10954046.56 1822879.177 0 2045256.81 17108410.99 2815867.356 2936897.775 399050.0121 0 1153685.306 3102434.689 8577978.375 2919254.544 2109757.352 1133221.65 3247510.024 1453681.155 2048364.308 3182053.879 27073450.71 35930490.67 1497544.736 3693351.737 4404367.37 1740480.638 3177834.319 2835181.104 3376118.805 2236782.615 2438454.288 4206376.418 2681281.73 4689406.107 5397557.931 3346331.041 4794477.196 3381067.587 3244681.984 4223589.501 2530411.394 5770396.752 7581711.239 8663930.944 6379649.56 1160919.299 0 0 1434060.917 5009082.652 1293457.232 8584756.231 9680990.161 2112687.018 2640288.961 2149293.792 587665.5329 512846.8356 4852024.724 11466621.94 2146819.432 3232523.696 3479516.6 1754142.504 781281.3082 7044238.013 1627402.755 19175049.82 18558432.32 1403993.488 1492246.612 2172671.275 2703239.902 20508226.32 10446181.93 4872131.77 6084359.946 592130.8489 1567582.861 7604552.988 1951825.812 10034995.46 1357904.384 2265853.753 2203373.221 3000420.786 3860353.292 1480353.883 3065179.208 4839355.795 4100884.318 C09435;C09493;C10889;C18923 Euparotin acetate;Liatrin;()-Syringaresinol;Carbamorph M+2Na-H;M+2Na-H;M+2Na-H;2M+Na Multiple NA;NA;NA;NA 463.1295 26.6 4;4;4;4 463.1616_98.2 0 3315688.124 3177722.752 3451481.393 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2768246.037 2558339.941 2893534.283 1954996.405 1970000.717 1566886.723 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1512232.485 1647102.583 1849541.62 1559288.465 1549384.751 1555923.672 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1267514.185 1722108.525 2075802.604 1881813.574 1829420.029 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1506907.708 1657606.941 2331304.847 0 C00643;C01017;C08751;C08770;C09959;C09985;C17457;C19716 5-Hydroxy-L-tryptophan;Oxitriptan;5-Hydroxytryptophan;5-HTP;Bruceine B;Isobrucein B;Paeoniflorin;Jasminine;Albiflorin;N-Hydroxy-L-tryptophan 2M+Na;2M+Na;M+H-H2O;M+H-H2O;M+H-H2O;2M+Na;M+H-H2O;2M+Na Multiple InChIKey=LDCYZAJDBXYCGN-VIFPVBQESA-N;InChIKey=LDCYZAJDBXYCGN-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA 463.1616 98.2 4;4;4;4;4;4;4;4 463.2866_28.5 0 0 0 0 0 0 0 0 0 3610245.58 0 0 0 1372908.204 0 854995.6227 0 0 0 0 0 0 0 0 0 0 0 0 0 6496810.835 0 0 0 2272244.079 0 5778525.924 0 2614244.319 1884605.544 0 0 0 0 0 2869144.372 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3101309.021 0 0 0 4246272.351 0 3070180.622 4842502.391 0 0 0 3162537.443 5386800.802 0 4221359.579 0 0 0 0 0 1831094.152 0 6677128.199 4434022.944 5472080.713 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9169278.448 8607828.513 2691170.797 0 0 0 1942534.354 0 0 0 0 0 0 0 0 0 0 3463347.422 0 0 0 5294508.215 0 1191044.556 1432878.265 0 0 4881169.783 4733963.736 0 5640446.949 3114415.642 0 349700.9513 0 0 0 0 0 0 0 0 0 4326425.978 0 1897017.584 1831565.389 0 0 2230626.661 5611229.74 0 2234869.553 0 0 0 0 7535978.792 2617474.217 0 0 0 2561463.501 2475971.101 0 4649626.369 0 0 0 4287521.2 8546562.459 3275887.506 1535852.645 0 2641165.547 0 0 2649222.111 0 0 0 0 0 0 C08806 Cucurbitacin S M+H-2H2O Unique NA 463.2866 28.5 4 463.3276_28.1 0 0 0 0 0 0 0 2935174.085 2893207.887 0 0 4044163.078 5505729.296 2091855.346 0 3004643.257 0 0 0 0 2646911.458 0 0 6016386.812 0 0 4419957.087 4604659.735 2453670.273 8522407.781 0 4742107.188 2064957.753 2716443.831 3201262.696 8395503.662 3906130.495 1046045.624 0 3835466.464 0 2760669.81 1700215.142 1824816.257 0 0 0 0 0 0 0 0 0 0 2082425.602 3022182.45 0 4888444.126 0 0 3665311.516 0 0 323386.069 0 7070449.984 0 2929948.887 0 2379803.973 4159840.712 0 0 0 0 0 0 0 0 2039692.062 0 0 0 4452488.276 0 0 0 0 3112899.74 3023109.155 0 0 0 0 0 0 0 0 0 0 0 0 3529042.991 0 2283082.731 2715172.434 0 6773091.823 0 3538340.731 1004190.851 1473115.659 3038748.144 3403892.888 5821851.437 5339355.572 0 4359561.643 3014060.323 0 0 0 0 0 1775216.57 0 2652422.361 3610511.458 0 2149584.615 4179510.014 3472033.221 8766053.211 8957835.993 0 1959650.814 0 0 3642405.295 5835156.694 0 0 0 0 0 0 0 0 0 0 1872848.335 955874.7575 1317259.018 2031762.376 3314709.448 0 5878058.166 8299010.568 4995989.588 2329040.351 4317030.076 3550755.32 0 0 5653037.906 4802177.549 3647569.387 0 0 4500668.194 1790328.947 0 1659449.124 4164824.848 4107412.75 8723421.021 0 3125502.979 6601056.803 2170536.752 0 3513371.176 0 0 0 0 0 0 0 0 0 C11789;C14928;C20529;C20530 Metazocine;17-3-(1-Pyrrolidinyl)propyliminoandrost-5-en-3beta-ol acetate;1415-Epoxyemindole SB;Paspaline 2M+H;M+Na;M+ACN+H;M+ACN+H Multiple NA;NA;NA;NA 463.3276 28.1 4;4;4;4 463.3427_26.1 1766696.282 0 0 0 0 517972.046 16352109.05 25175351.68 30886796.47 24646472.48 27330212.03 33127910.66 42133248.26 34324720.1 31166006.48 26449775.48 26024386.23 28170427.93 41821289.09 27685761.77 25711488.4 26946192.75 2044774.376 38799435.22 629890.4563 726261.7426 24279657.44 46246723.84 18453847.22 0 40818629.47 21095326.87 0 25369963.13 24333723.4 0 28737193.97 21780853.75 19235326.25 31483941.23 29950482.6 25735257.71 24662993.43 23113623.86 0 0 0 0 0 0 0 0 0 0 39977182.3 22640507.18 0 23686727.26 30221563.26 25316067.23 27461438.09 26566029.72 35498129.13 12104341.3 26729810.15 40595472.34 29706679.52 24667183.2 35286600.23 17278052.08 53862753.15 32655887.92 0 0 26086577.64 32711071.19 32471969.63 20135597.24 26763907.56 19595033.45 27937319.87 22113518.17 39715792.89 27267829.05 35670526.81 27634263.74 26493738.95 21787087.54 26204871.94 22089136.69 22953761.69 26920667.26 0 0 0 0 0 0 0 0 0 0 26957464.97 34766552.39 18523420.31 16242378.88 35623886.65 47481634.41 58262786.43 30155360.19 22046957.14 18846855.28 26711729.11 33159639.71 32459309.66 25370304.79 22455259.95 37798516.55 29697240.8 29872057.25 0 0 25151818.73 28258132.25 26124197.56 24655018.91 24809886.67 23457378.66 27426356.54 21060752.53 21916868.82 24342427.65 39522808.8 39634241.59 20756682.01 22710192.38 25059820.57 24763878.4 28308055.12 30088575.65 0 0 0 0 0 0 0 0 0 3661551.311 30779055.16 26019800.36 21092048.36 22820760.87 30577953.71 18169294.34 0 0 35109637.88 22241279.65 28506597.67 26446134.1 0 20088760.34 38382854.19 32616489.43 39993653.55 4050431.344 4228750.481 30967921.22 26151907.23 44046605.08 25391572.92 29127373.46 28952721.02 33422977.15 27033767.29 55074071.41 18483097.83 35449197.62 32594159.15 37105359.27 24564511.48 23217426.74 14708430.45 4525089.539 4633381.683 0 0 0 7248460.558 - - - - - 463.3427 26.1 4 463.8118_64.9 0 1027609.291 411618.022 1085401.722 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1324972.344 0 0 0 0 0 1014412.965 0 0 0 0 0 0 0 0 0 0 587078.887 304235.4756 993776.3438 874260.6534 1549688.984 589708.6544 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 468747.6647 377243.8942 794880.9091 1215151.83 623648.1366 387641.7799 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281877.9832 1099777.214 736333.3699 554199.7756 557307.9236 0 0 0 0 0 0 0 0 1306354.187 1616778.482 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 537489.0027 455867.2844 796626.3675 0 - - - - - 463.8118 64.9 4 463.8442_26.3 0 0 0 0 0 0 7436785.928 9593311.635 13162846.21 9746397.633 11664795.69 14205840.5 23469078.84 15782532.73 13324715.43 11591272.27 9644368.528 10872178.69 18921293.33 10757726.25 10279624.51 11628601.74 0 17279706.11 0 0 9409979.46 21779789.28 6000011.167 0 17581875.63 9119683.823 0 9814261.59 9751307.571 0 12292795.48 8471477.515 8305445.131 14047128.12 13146131.31 11083150.83 10000720.67 9142699.009 0 0 0 0 0 0 0 0 0 0 16526967.34 9969648.008 0 9965901.644 12809566.46 12674336.33 13278125.87 11406789.24 14362281.06 5178207.113 12594395.36 17223811.91 13893968.66 9380756.45 16693399.13 7950790.668 25090628.29 14208914.94 0 0 10875795.33 14544463.36 13652009.45 9615846.732 11455826.82 7326598.678 12481429.03 10330454.09 17906347.17 12176876.49 15118946.29 17017499.09 11102876.99 10183013.32 11673929.05 9692297.661 10102862.99 12317611.81 0 0 0 0 0 0 0 0 0 0 12525876.12 15032359.5 10245195.09 7241059.939 15400390.44 20637741.85 28301102.13 12883492.96 9578359.614 7613609.807 11532263.41 13076759.58 14958289.98 10082533.71 8887436.914 15700374.34 12726265.03 12914644.13 0 0 10001284.23 12975449.89 11419049.66 12370040.7 9345969.314 10318409.74 13282003.85 11545568.59 9684956.899 11373823.96 18360192.87 17252470.78 9007938.682 9008851.549 11296278.32 11661653.53 11634774.67 12784123.03 0 0 0 0 0 0 0 0 0 0 13165852.71 10926708.89 8676523.924 10267829.63 14085242.39 7657009.594 0 0 15678987.67 9214873.165 11803783.01 11516637.88 0 8436230.427 16647273.37 13771471.42 18149033.88 0 0 12818904.55 11068665.51 20039287.41 10763877.71 14265490.09 12403732.75 14648313.31 12343588.29 24052750.39 8177765.502 15040892.34 13161894.46 16278672.48 10211294.79 9512534.553 6193696.75 0 0 0 0 0 0 - - - - - 463.8442 26.3 4 463.8786_102.5 0 0 0 0 0 0 366480.5385 358375.3089 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273277.1893 0 0 0 0 0 237692.9787 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377936.3211 283783.4265 0 488613.096 185223.1938 373345.546 0 0 441360.66 0 0 522580.6398 0 0 0 0 0 0 0 0 179727.0125 199819.8597 0 0 0 0 0 217596.6199 0 0 0 0 0 0 0 389538.4083 0 0 0 0 0 0 0 0 0 0 0 0 258236.6508 317631.5072 0 0 0 322208.9081 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372099.656 282224.5007 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328297.0724 273544.5086 0 0 0 0 575854.2114 0 0 0 0 0 0 0 0 0 0 0 0 266696.4625 242842.0056 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179389.8375 0 0 0 0 - - - - - 463.8786 102.5 4 463.927_67.2 6249997.674 8513028.306 7600508.569 7701357.68 1438733.979 1781303.966 620811.5117 1857724.225 0 495767.3305 2661656.822 0 1604862.173 974900.2376 4950506.547 1082814.901 1098909.238 0 0 935418.4556 7322482.07 0 0 0 2441909.8 1690769.302 2960183.297 0 0 0 0 0 0 0 1265734.392 0 2764052.69 599152.5291 0 1691110.919 7184230.029 512166.3493 0 0 1285287.493 1483897.014 7304744.604 7558421.499 10042370.05 9597041.112 5867006.531 6028597.247 0 0 0 0 0 0 0 0 1422600.894 0 0 0 0 0 0 0 0 0 0 0 585523.907 1750817.675 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1045994.227 727609.6775 5302220.624 5608678.152 8696353.613 8480690.247 6589215.674 6357429.446 0 2546184.205 0 0 0 0 0 0 1408858.23 0 1166221.203 0 0 2244553.388 0 0 0 0 0 0 0 0 0 0 2685017.367 0 0 0 0 4122056.49 0 0 0 0 0 0 0 0 0 0 1193975.241 814619.5533 5883021.162 5723394.378 8115975.344 5887042.762 5316091.869 4859186.13 0 0 0 0 0 0 0 0 0 0 138614.8325 861671.2256 0 1105793.856 2163120.854 976540.2806 5758565.027 0 0 0 1762480.481 0 956127.3391 0 0 11443500.66 1199368.147 0 0 0 0 0 0 0 0 0 0 1417111.408 1132290.166 4819775.421 5053327.612 6544249.432 5896114.589 - - - - - 463.927 67.2 4 464.1293_24.8 1366308.836 0 0 0 4713654.213 3433315.293 4256281.44 0 0 0 0 0 0 0 4274541.26 0 6176928.345 116156.1323 0 0 0 0 999256.6584 2503034.196 3108771.042 3117058.685 0 0 0 0 425293.0046 0 239660.1991 0 0 0 0 0 0 0 1274190.904 0 0 0 0 392392.6814 0 0 0 0 0 0 1671891.952 846054.171 0 1284996.829 1633379.439 901363.6942 0 0 1104769.351 549729.9463 0 1472141.517 338556.6879 2729646.702 6314342.829 283840.9732 0 868539.7196 0 0 4224993.453 4808282.307 2255927.393 199714.5832 0 1627073.926 3155337.021 5290863.292 0 0 0 0 1168542.625 0 0 0 2115624.959 763091.939 5157291.568 464190.732 1139538.672 3669009.819 0 0 0 0 0 0 1032722.415 2542913.72 970284.1093 0 0 3364886.425 3259091.559 0 0 0 0 8373383.116 0 0 0 0 119833.6848 540475.4348 1821142.528 0 6577618.079 8830425.891 70796.04363 0 647764.0755 2888343.999 1882249.668 145918.6845 0 0 291033.1168 1216318.219 0 262523.6456 804837.1533 925590.5116 1018448.317 209779.5548 200906.6502 0 601503.4727 1337732.296 0 0 0 0 0 0 451330.9782 1597945.141 0 2403900 2824452.638 1511601.485 791558.3644 641232.2479 0 0 0 3789630.883 394574.7088 907972.9324 864447.4772 361483.0123 1950587.008 1900909.439 0 6254658.056 6374344.994 393461.7804 795040.9755 0 489726.4947 6768447.146 2939524.244 0 2025226.077 0 472703.719 3085210.105 243834.4147 4759165.104 398015.0958 542506.3652 633425.182 923289.4427 1284697.215 0 0 1936109.409 882608.5451 C12141 Peonidin 3-O-glucoside;Peonidin-3-glucoside M+H Unique InChIKey=ZZWPMFROUHHAKY-OUUKCGNVSA-O 464.1293 24.8 3 464.1582_99.1 0 1678695.318 5112328.366 6366475.934 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3761827.792 2336408.91 601250.1079 359467.6465 5309032.271 5723679.159 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5170529.213 5467063.558 1009661.246 1444492.867 2388528.486 2352083.882 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1943069.929 1753076.58 1525998.592 1980224.062 2095549.854 2010262.79 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2004844.752 1845656.14 1958490.054 0 C04695;C05376;C09617;C10381;C10384;C10538;C10873;C10980;C16195;C17835;C18359 5-O-(Indol-3-ylacetyl-myo-inositol) D-galactoside;Biochanin A-beta-D-glucoside;Biochanin A 7-O-beta-D-glucoside;Sissotrin;Catechin 7-O-beta-D-xyloside;Obtusifolin 2-glucoside;Physcion 8-glucoside;Physcion 8-O-beta-D-monoglucoside;Trifolirhizin;(-)-Maackiain 3-O-glucoside;Plicatic acid;Bifenthrin;Glycitin;Glycitein 7-O-glucoside;Swertisin;Dihydrogranaticin M+H-2H2O;M+NH4;M+ACN+H;M+NH4;M+NH4;M+NH4;M+ACN+H;M+ACN+H;M+NH4;M+NH4;M+NH4 Multiple NA;NA;InChIKey=VLFIBROLAXKPQK-UHFFFAOYNA-N;InChIKey=JMDQOFZFOJHOMU-UHFFFAOYNA-N;NA;InChIKey=VGSYCWGXBYZLLE-UHFFFAOYNA-N;NA;NA;NA;NA;NA 464.1582 99.1 4;4;4;4;4;4;4;4;4;4;4 464.1916_36.4 1761173.87 2565184.886 1629818.068 1741206.055 0 0 0 0 0 0 0 0 0 0 0 1997696.099 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1603026.148 1233992.902 2710428.585 2808656.879 1942600.752 1414907.297 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3289522.332 1281934.179 2356203.148 2884294.741 1536277.44 1190309.233 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1423680.058 1215980.596 1866766.483 3269844.935 1568496.048 1740792.859 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1621559.524 1301378.939 2631392.411 1760227.971 C07072 Losartan M+ACN+H Unique InChIKey=PSIFNNKUMBGKDQ-UHFFFAOYSA-N 464.1916 36.4 4 464.3143_33.1 2074056.524 7105843.863 5532545.263 5826242.78 0 0 2719311.208 1527345.525 0 1867783.034 1729814.37 1736984.615 0 0 1453701.482 1556361.521 4947496.761 1807847.062 3484587.057 1954980.527 2621310.028 6287166.743 0 2465383.728 0 0 1633842.612 2233625.456 1694999.837 55277812.45 3055627.721 1793400.459 0 0 1477625.921 27461350.93 3740063.795 2409977.858 1489943.337 2544167.932 1745422.349 1717182.308 1391542.905 1964295.024 0 0 6307350.111 6335077.963 6716571.946 19110056.23 18003179.8 18225534.31 0 0 1656399.961 0 0 0 30622617.1 0 6174133.514 1832590.592 0 0 0 0 5166991.866 3461246.38 2666698.602 0 4378606.333 0 0 0 682146.5354 2122344.107 0 0 4215813.07 0 0 717921.4574 0 9533548.505 16167018.72 0 3099164.146 0 0 0 17788863.79 0 0 0 15390451.46 16973443.26 20262207.02 15895217.4 15689513.17 18525063.7 0 0 2060216.506 11830801.65 0 0 3317332.075 0 4615530.507 10770691.56 0 1418802.265 3876244.658 0 5842638.779 9454383.739 0 3232669.42 16818585.09 1449423.899 0 0 0 2918891.432 0 0 0 3804100.69 1746808.501 0 0 2962531.046 0 3191855.761 0 4601627.605 0 2886881.441 0 0 0 0 14487554.56 13929254.47 14060234.97 10040629.67 8577896.377 6809660.344 0 0 1451418.757 678199.9673 1732636.495 3590125.09 1403199.417 0 28143297.02 48381356.04 1418647.32 974261.8644 2052654.919 833907.1578 9461088.424 6042810.26 7084398.018 1416780.303 1686988.934 0 0 4935320.353 440997.1208 151492.3974 0 2970074.236 2455214.725 1531806.653 1449331.395 862739.7247 9013729.484 2143774.282 2548961.223 4115506.493 1072047.605 1143454.953 138568.8871 0 0 9473858.36 9856699.69 11489911.32 2713681.27 C08157;C15283;C16345 Testosterone enanthate;17beta-Hydroxy-5alpha-androstan-3-one cyclohexanecarboxylate;Volicitin;N-(17-Hydroxylinolenoyl)-L-glutamine M+ACN+Na;M+ACN+Na;M+ACN+H Multiple InChIKey=VOCBWIIFXDYGNZ-IXKNJLPQSA-N;NA;NA 464.3143 33.1 4;4;4 464.3322_28 0 0 0 0 0 3240984.591 6007108.664 7613710.739 8105013.844 7633378.754 8792579.292 9745974.015 8283519.419 7253626.848 7665477.652 6847571.845 7031929.449 7026148.135 9382509.653 7691355.162 7786324.063 7900100.723 4958043.082 11386260.12 0 0 9498502.692 11638152.75 6806605.267 47890491.36 7938124.311 9339958.155 6481812.171 7231850.148 8698335.488 47025132.03 8108876.559 7539390.994 6822915.518 9647900.15 7789895.485 7426929.586 7284342.374 7500213.262 0 0 0 0 0 0 0 0 0 0 13169968.93 2319969.716 0 15045859.66 8645092.193 6297784.024 7398045.337 7776475.651 20845920.32 3688311.424 8025832.064 17543000.95 13784550.46 6806739.038 12140698.16 7996090.156 30233285.38 17337088 0 0 12637247.37 17632632.42 15613904.83 7988323.693 11743225.22 8646259.075 8834795.648 7362028.039 19678615.12 8144173.465 16608616.14 5328249.778 7792632.793 9582039.312 7533183.199 6267652.485 6318552.315 13888855.04 0 0 0 0 0 0 0 0 0 0 3574493.241 9677444.457 1458303.675 3779822.958 11246135.34 27004452.08 31767411.14 7263186.179 6827292.533 5078602.508 12011610.65 16706603.11 19619874.87 8001834.015 16207113.54 30299270.83 6819598.957 11664674.54 0 0 6570656.519 5386723.664 5134236.187 0 7893257.491 6109498.446 8271457.89 2867304.056 2605419.489 7648903.76 13822478.92 20533572.18 5615954.834 5693388.748 3588931.457 8105959.845 11211514.65 14924299.32 0 0 0 0 0 0 0 0 0 0 9841964.25 7613052.327 6991068.714 5676740.779 7574232.415 4447743.134 42821896.59 44239245.01 11568961.7 5734482.908 12292456.63 9066565.557 0 4687633.565 9468608.613 10147987.94 13043136.49 0 0 8589153.669 6815398.562 9021751.03 7492348.616 9336019.163 10038163.47 8424751.215 9027095.715 14977637.97 5677428.106 8468623.892 6683775.892 9374255.238 8431095.437 4907692.976 3082175.861 0 0 0 0 0 0 C19797 44-Diapolycopene M+ACN+Na Unique NA 464.3322 28 4 464.3457_26.9 487680.0474 522931.1572 628482.2948 1670211.069 0 0 2369108.737 3484510.131 3775972.415 2771836.409 3822959.488 3531616.717 5171847.012 3360247.169 4135529.609 3797241.023 3590913.093 4204419.206 4417892.773 3692992.918 3391031.724 3858829.124 0 4891049.974 0 0 3135571.36 5483862.129 3123406.784 0 3712383.025 3167469.197 0 2971296.041 3544206.961 0 2589218.451 2245924.023 2378514.338 3887214.555 4076375.996 2668127.591 3842937.67 2538057.551 695667.0961 0 0 0 0 0 0 0 0 0 4171634.077 2638347.1 0 3047900.744 4107931.338 2906187.559 3238917.659 3524770.293 3658593.616 1056625.348 3008551.543 4000163.822 3220015.307 3018726.714 4370053.519 2328383.996 5319137.507 4304569.225 0 0 2919313.57 4217346.264 4861939.154 2131948.331 3923717.492 1511310.941 3091312.005 2300898.62 4958217.657 4082955.518 4113688.459 2927783.269 2645725.201 2826449.616 2964854.769 2728647.84 1827836.451 3611865.914 0 0 0 0 0 0 0 0 0 0 3014361.63 3943010.512 1792574.362 2050987.812 4276432.296 5449334.797 7521166.774 2209909.322 1628016.211 2242839.005 3194155.272 4215244.428 4121781.087 2408356.615 2292015.873 5206808.914 3587147.703 3679837.792 0 0 3376541.584 3287769.995 3227087.086 2720778.695 3101811.299 3117791.969 1973424.119 2071987.161 1924826.835 3231958.293 4231418.767 4879252.264 2620960.895 3447951.949 3014814.707 2909518.755 4229685.878 4350766.522 0 0 0 0 0 0 412727.3648 0 0 0 2616079.26 2743215.538 2394814.434 2696884.16 3736973.151 2584519.69 0 0 3849220.369 3019902.558 2512670.165 3423625.395 2488470.055 3152572.073 5538503.569 4478586.376 5080329.855 0 0 3110153.95 2890911.793 4838069.064 3463435.148 3444050.77 3248878.319 4444941.454 3337423.819 6515483.215 2449413.626 4075570.69 4139493.804 4289996.275 3085150.145 2895493.581 1860678.137 0 0 0 0 0 975969.0527 - - - - - 464.3457 26.9 4 464.3677_23 0 0 0 0 0 0 0 1483814.887 2110557.362 1224187.009 0 2745983.335 3207297.733 1995562.417 1804442.061 1358063.38 0 2376839.003 2987936.956 0 0 1690729.797 0 2242828.266 0 0 1006082.802 3019982.228 0 0 1678193.742 597730.6242 0 1926674.383 0 0 855793.6828 643578.2597 955450.6612 2433242.781 0 0 0 1265176.464 0 0 0 0 0 0 0 0 0 0 0 0 0 2890139.205 6941067.195 0 3096230.704 4756654.799 4967450.945 0 3811980.783 7140536.76 0 0 2922420.66 0 0 0 0 0 0 4832261.956 8883511.461 0 5353083.409 0 3322533.67 0 0 0 3598684.437 0 0 2744927.947 2501065.076 1959807.791 0 0 0 0 0 0 0 0 0 0 0 0 2709974.789 6299673.799 0 0 4596844.422 0 12170788.65 0 0 0 3477050.486 0 0 1776113.93 0 0 0 0 0 0 0 5320435.929 1983189.615 0 3156950.084 2721007.796 0 1810176.264 0 0 5869883.65 6690947.005 0 0 0 0 0 1380257.955 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27205064.71 0 0 0 1856082.477 0 717774.3799 1283444.139 3728930.064 0 3414955.474 0 0 1462449.153 1268212.098 0 1602979.391 0 2399168.435 1818122.081 0 5000762.111 0 0 1836397.29 0 1794213.148 0 1018603.416 0 0 0 0 0 0 - - - - - 464.3677 23 4 464.3733_105.8 0 224410.9263 4471983.316 4802250.453 0 0 164687.0645 566292.3034 236631.7285 1304945.376 404313.7929 1887884.452 0 1157530.13 365932.5184 0 658802.9462 222362.1302 707696.0444 262924.3368 0 0 328253.9552 445378.1715 0 0 562101.8589 1044272.748 586530.2771 0 572343.6416 366636.0538 845322.7812 826584.456 845059.3332 0 0 0 306927.0264 0 567836.1803 0 1000139.571 745596.0248 0 0 3372205.622 2346158.215 1050015.861 0 2568607.623 2810902.136 1534058.123 1823292.872 576060.7818 846820.9278 523716.8353 876832.5568 423625.9638 404859.4645 990117.2249 593930.8404 468826.4149 839962.051 413239.5414 727647.6735 351549.0007 641790.4269 211197.8052 190667.2636 100354.2267 375096.3377 568115.1794 0 264335.5034 234687.7334 303743.8583 776502.347 561731.206 59935.9609 578866.5389 342734.9882 234415.513 0 115093.4807 0 81991.47604 0 392725.9799 0 151168.8873 156847.2438 162591.3645 330583.9845 3230364.716 6494613.299 1158346.758 641485.7799 3282010.452 4107205.619 656547.8326 400908.1648 311065.3946 415109.5352 301829.2538 358537.2355 318511.7618 445829.3227 560875.2868 479813.8844 271540.6029 448334.7784 293650.3862 332499.723 560533.0139 446642.2776 409265.2143 310599.258 332218.8138 292578.3403 307327.211 466288.1961 237013.3137 453980.4629 203780.3433 170214.8727 285524.9278 338467.9077 404901.1213 155983.9568 190086.2458 298300.3885 279755.1523 277140.6056 411979.9883 319441.7622 349514.0493 295872.4328 720585.2495 184764.4251 212484.2111 291240.8396 4136024.042 6491569.033 1229794.47 805268.1935 5317090.03 6603164.417 1300763.406 1431970.957 280642.6471 745941.0819 475353.9258 839787.5452 369747.0664 460968.8265 473118.8667 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1361531.567 1569697.578 1119158.487 4923113.942 4483100.232 3557035.169 2316935.237 1344879.225 0 0 2683761.569 5926607.112 0 0 4065939.279 2762901.197 3375052.578 6070070.667 4573427.38 2792889.357 3005995.323 3459386.411 4100315.848 2405577.797 2540090.158 751356.4004 993799.6406 1615240.171 1692022.57 3432487.784 2217037.174 1585132.949 1172231.12 0 562546.3086 1559790.812 769868.3197 3111985.662 3072046.666 2744983.003 2699751.84 1829618.406 1833792.399 2691022.436 3209914.078 1651050.744 3477845.121 1632334.945 2015129.553 1869713.077 1359499.21 3286586.898 1821042.834 5415969.156 1183432.361 1726383.334 1943673.302 0 5087674.579 2406937.571 874952.9897 406778.3998 1545486.346 1157273.452 2631579.232 1488222.611 2956023.128 1585664.959 712196.516 1005420.467 1539242.421 1944071.566 5095067.033 5171822.216 4415821.134 4861032.902 1638443.835 3082109.353 3600287.546 2788422.936 2473035.23 2116771.849 833642.3932 1063077.17 2282056.83 2304240.763 8107409.799 4813689.757 1220649.802 2415858.927 3832419.931 6673475.593 1713391.751 3665370.919 3440063.103 2549805.465 1459473.525 2379174.587 2927335.534 2282815.863 0 1496602.076 2245594.755 1433117.475 832330.2594 472115.9051 1422559.554 3834334.465 425888.1948 545175.1176 1669041.931 1564320.913 2609912.29 0 1544366.071 1166165.771 1517649.747 1681110.891 0 2079174.687 5652447.895 1938467.15 3868375.726 2765760.647 1611874.148 2701203.105 2002770.9 0 4131352.112 1664802.979 1674385.823 3242545.309 5856650.568 2797768.754 3478519.249 4431597.627 3248266.984 2060946.941 5936903.125 2934769.406 1260779.411 3921303.929 4196208.019 3235905.152 2553755.904 2201480.577 1045405.856 1652646.126 771539.5313 562341.7127 980361.6074 1455429.06 491403.6127 - - - - - 464.91 61.9 4 464.969_63.7 620426.5923 0 836822.0965 0 0 0 0 184337.5917 0 0 0 0 0 0 725646.1945 275306.3837 243054.2553 337632.0965 0 0 0 699387.7997 0 0 0 955949.7478 0 0 0 6185492.614 209045.4132 0 315960.4854 588568.9192 360960.9798 39708951.56 0 0 0 0 0 0 302688.8105 304920.0674 0 323894.9185 0 499910.0714 0 0 0 0 0 2957157.807 0 0 0 0 0 0 0 0 5745173.816 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2268965.755 0 0 2461246.833 0 0 0 2184327.279 0 0 0 0 0 0 0 293571.6044 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 37082768.98 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33220699.13 39720094.4 0 0 0 0 5099726.591 2399489.165 3760349.302 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 464.969 63.7 4 464.9734_66.5 3468592.86 1433201.665 3362360.558 2808199.208 3994548.504 4316319.842 4061512.779 4528936.638 4801901.025 6858808.37 6617879.925 6391544.442 4068038.441 5516568.208 3865351.185 5114286.921 3616339.223 3031471.865 4970836.768 6065322.859 7228291.833 4922436.462 4016390.689 4648714.429 4391825.315 4077543.647 4082047.141 7345370.697 5127881.975 29012580.65 4860116.634 5285972.813 3369352.379 3319189.147 5038481.302 47509738.12 6495812.246 4800580.673 4469188.972 4535629.233 4487474.719 4075441.697 6371629.352 5744133.943 4222752.857 4085235.995 3624450.561 3920345.695 1231415.309 0 0 0 2303080.478 1567313.815 7581706.017 8778898.381 7446496.27 6185146.753 5730521.417 19854189.81 4969251.076 4561715.972 4400448.935 10410340.52 9190110.474 3362388.477 9341834.073 12684808.04 12152733.41 9999786.896 3909474.761 1051906.245 1188742.604 1101941.11 5182161.117 13261403.13 605476.9879 11393714.46 6855235.594 1970423.819 8673696.731 9755336.678 11780499.14 6789760.418 4478137.277 9738291.488 8846586.921 4042548.834 7713819.009 9808051.051 2627855.626 7558046.81 4872823.565 4617706.385 0 0 0 0 3230909.783 1171691.942 1740222.605 1473543.993 11708295.81 2057899.058 1454442.847 3346437.394 5037594.421 2086295.073 8195608.805 4751018.913 0 14082413.31 2823210.369 14250904.18 4815630.966 6004465.052 2898780.662 12701911.58 11721638.17 9528226.948 1321416.009 826651.6588 10561071.99 1510133.43 4492985.237 9521234.964 5577253.077 2288941.78 6756788.126 7427984.192 11721160.1 3757985.368 5504033.582 4644157.071 16250925.03 8514087.258 14310203.24 8557607.747 15888044.93 2151823.699 2528645.063 2504162.184 0 0 0 0 2008154.604 1758197.149 2430194.331 2825741.959 4453292.232 2942530.781 3804568.775 3899928.67 7392678.641 3660721.345 0 0 5463190.601 6426726.885 4486013.326 9857013.006 4475919.263 5885688.014 11432443.42 3619144.906 4047846.841 2322144.222 2866835.2 4596226.375 4896418.794 7714697.793 2877066.725 10961476.7 13783772.81 6129453.964 6482310.88 4623117.322 5336450.125 7440449.188 10787012.28 6373490.152 3576099.605 11089868.02 7210245.085 4931173.176 4112420.519 1575740.162 1913895.444 0 3154337.925 - - - - - 464.9734 66.5 4 465.0626_69.1 0 0 0 0 1211583.831 895101.9402 1302366.518 0 0 1946397.612 2181150.446 0 2057014.384 407630.8358 0 649857.6922 0 0 617091.7199 0 2027531.839 324317.511 826021.6991 0 758701.9186 593510.7214 0 989277.9914 1097842.35 835946.2412 0 509646.3971 139938.3125 101078.0012 32865.61327 2084722.637 2766661.296 98901.37877 0 124563.332 0 349340.5145 1576006.457 478852.7522 750505.6567 2156616.557 0 0 0 0 285129.1085 373415.3025 1044993.199 635962.7756 933855.3253 400263.5749 0 2311758.44 0 1249496.131 0 0 0 0 0 223690.4073 0 1603703.105 3142271.949 0 2160533.799 462039.4509 847879.2657 1275110.5 585567.6202 547207.4604 0 903736.0678 1409333.736 0 0 0 0 458828.8844 801105.3285 506965.5535 0 0 284602.882 243743.7309 2086505.42 782781.5361 553117.569 705633.2189 485607.383 323533.1206 0 0 0 0 1756869.455 1108997.481 971291.2376 1180231.16 0 0 0 0 0 276454.6775 1033310.012 992529.0131 907537.059 995676.4776 348528.2231 1082556.964 0 0 907722.628 293109.4319 1464301.844 728549.4477 657597.9941 520566.3407 0 671451.8575 0 994260.0118 0 0 389358.885 389429.3745 558324.7002 908033.6898 388503.3984 523451.0714 904642.716 954466.267 1702579.431 365454.9229 1015643.172 1012924.252 0 0 0 0 0 0 1488920.562 798816.4868 1526731.445 0 0 806580.2563 445335.5447 337291.0679 0 303097.1201 0 2482244.985 433299.4393 654058.0207 543134.6241 1385816.713 0 1065898.525 204974.4187 1739760.724 0 781770.8188 543977.0936 254893.7622 1303747.239 2023651.37 537985.6147 420655.556 447786.1259 761729.4114 208857.619 1825537.906 783445.7597 187865.605 0 276616.1621 1163030.101 1333635.7 1400153.429 0 0 0 0 C08422 4-Hydroxyglucobrassicin;4-Hydroxy-3-indolylmethylglucosinolate M+H Unique NA 465.0626 69.1 3 465.1272_24.6 431434.3568 0 0 0 2430134.441 1906092.119 2224043.569 0 0 0 0 0 0 0 2105803.665 0 3250781.059 0 0 157667.8422 0 0 298675.7473 1299496.172 1678205.196 1683214.311 0 29476.95019 0 0 0 0 5104665.365 0 0 0 0 0 232204.4608 0 697259.5273 0 0 0 0 277358.0024 0 0 0 0 0 0 760391.314 777646.6805 0 153608.7392 705331.1111 0 0 2288599.853 0 216009.8389 0 208296.943 0 0 2339061.058 6358639.842 0 0 0 160032.6758 2605065.863 3272803.551 0 0 0 0 0 4462160.661 0 477309.6094 0 0 0 0 0 0 0 190300.186 0 470112.1234 723729.4185 2452505.699 0 0 162167.3244 0 0 0 897405.0433 1754956.775 0 0 0 2783411.381 0 0 0 0 0 0 149706.0598 0 0 173898.925 0 0 154317.3027 0 5179539.28 6852741.854 0 231595.7492 1011494.993 0 1184066.891 0 0 0 0 110141.1744 0 0 85114.5233 1993670.849 468857.2337 0 0 0 522033.6017 916482.3752 1991838.408 0 380668.8775 0 0 0 56499.27566 819635.0803 0 1941754.826 2226457.785 0 0 0 0 0 0 0 0 0 271375.5387 0 0 0 0 3703530.503 3738074.536 0 0 0 0 5286422.711 2158844.73 0 2117054.197 0 1721702.898 0 0 1962701.394 0 0 465854.2556 312437.0419 2302746.599 0 0 1271311.166 515055.2464 C03206;C05657;C07654;C10106;C10306;C10519;C12416;C20562 5a11a-Dehydrotetracycline;12-Dehydrotetracycline;6-Hydroxyindolelactate;Methacycline;Metacycline;Morusin;Bikaverin;Pomiferin;Nogalonate;Nogalonic acid;N-(78-Dihydropterin-6-yl)methyl-4-(beta-D-ribofuranosyl)aniline 5-phosphate M+Na;2M+Na;M+Na;M+2Na-H;M+2ACN+H;M+2Na-H;M+2ACN+H;M+H-H2O Multiple NA;NA;InChIKey=IWFHNYCDKMICPE-LKTMJOCVSA-N;InChIKey=XFFOMNJIDRDDLQ-UHFFFAOYSA-N;NA;NA;NA;NA 465.1272 24.6 4;4;4;4;4;4;4;4 465.1569_87.5 0 0 0 0 0 0 0 0 0 161436.6801 151089.9067 211794.1639 116991.8507 0 0 0 0 0 0 0 0 89822.71909 0 0 0 0 0 58442.02251 49912.97113 0 0 0 30728.10989 0 0 0 230503.8666 0 0 0 0 141616.7864 119451.1507 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17325.67937 0 0 0 0 0 0 0 0 0 0 0 0 0 0 67386.012 0 0 0 5509.38338 0 0 139952.2684 0 0 0 0 0 0 0 0 0 0 0 0 105531.9389 0 0 0 0 0 0 0 0 0 280191.2003 252346.2138 0 0 121672.136 0 205051.3289 349622.8903 0 0 0 0 0 165845.4356 0 86247.86538 571281.2703 0 414433.775 179802.4531 0 0 365521.9617 0 102640.0619 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147469.5353 0 0 0 0 0 0 0 0 0 350237.4161 0 0 0 0 0 0 0 421876.1295 1233295.143 808535.4839 0 0 0 161525.2831 0 0 0 0 0 0 0 0 0 0 0 C02822;C09930;C10990;C11374;C14129 Cortisol 21-sulfate;Goniothalenol;Altholactone;Flumiclorac pentyl;S-23031;GW1843;1843U89;SSR 125543 M+Na;2M+H;M+ACN+H;M+H-2H2O;M+H-H2O Multiple NA;NA;InChIKey=IRECWLYBCAZIJM-UHFFFAOYSA-N;NA;NA 465.1569 87.5 4;4;4;4;4 465.2578_46.6 0 0 0 0 0 0 1003962.908 1372055.846 0 0 0 0 1596377.457 0 0 0 0 818189.5649 1336748.2 553332.5912 0 0 643624.1815 554849.7195 0 0 0 0 0 0 821067.5683 0 0 0 0 0 0 3534161.745 918446.3355 768689.6938 708979.1536 0 1185308.759 496459.361 0 0 0 0 0 0 0 0 1358045.226 922707.9876 927218.3596 928249.0799 1003000.717 1879547.574 1668565.146 4008690.458 1013159.715 720962.161 0 10500434.43 1187695.368 1095606.019 1400214.861 1091837.197 1097948.601 973250.004 1649500.966 870087.4201 562105.9336 654475.1084 1084340.618 901985.1265 1256029.32 1117142.294 1856277.856 1579716.82 1550926.674 1361563.969 1126582.645 0 1216037.741 0 1073843.882 1273624.877 1819952.961 1182766.18 1246961.982 1581343.913 576086.9284 1148620.921 0 0 463785.2737 358288.5713 0 0 0 199920.2473 1022660.947 870983.7058 4174936.051 2573541.4 1393709.231 1833082.863 753856.0915 0 0 2013788.12 1623824.271 800935.7725 893391.1377 695618.7119 1146358.821 1406366.909 1166417.335 1756097.213 0 338574.3926 911992.0627 868122.0251 1092689.612 0 1552364.766 1058582.476 4844856.333 0 576014.7826 843417.8133 0 1128654.211 0 1484817.403 942339.3892 1405816.516 1286937.075 1152349.671 0 0 0 0 297688.6728 167736.0624 0 0 337461.5246 155562.7315 1773868.574 1772712.687 1430747.584 2512885.445 1099924.268 1653847.627 0 0 2002774.814 900271.4929 1253200.512 1312849.945 794863.8961 0 0 1205027.42 1040718.12 299275.4493 212658.9545 1372452.54 652523.4102 3920065.515 2132216.264 1208152.719 1034097.283 0 1328134.077 581453.673 0 519172.4095 1187899.334 0 4806036.102 684546.1512 2111255.853 595746.9657 387307.6681 0 0 4288.519448 0 C07548;C17641;C17645;C17702 Atracurium;Cinncassiol C3;Cinncassiol A;Gentamicin X2 M+2H;M+2ACN+H;M+2ACN+H;M+H-H2O Multiple InChIKey=YXSLJKQTIDHPOT-UHFFFAOYSA-N;NA;NA;NA 465.2578 46.6 4;4;4;4 465.3216_29.7 0 0 0 0 982249.5899 0 2234570.987 3792763.643 3778730.013 3022537.527 3091229.843 4074447.566 3253474.118 3110023.256 4038880.902 2953981.418 3243129.571 2534270.243 3666578.723 3228037.962 3862360.019 3348896.314 1324740.752 6846826.967 0 0 3799845.443 6246979.418 2497457.504 12045661.48 3773459.326 4151991.883 3526557.5 2330629.068 3648170.233 14276236.5 5305515.08 3374257.132 2881210.606 4969588.827 3501030.539 3603987.313 3134950.256 3953449.513 0 0 0 0 0 0 0 0 0 0 4002609.903 1907934.862 0 5904377.47 5162630.494 3442907.478 3670915.239 3152822.73 5987477.079 2722424.121 3154678.233 4717772.689 3072599.15 3334086.653 5022385.252 4129007.497 9320957.453 7998373.44 0 0 3934669.968 7803528.119 4986358.312 3371993.799 4076360.635 1943098.28 2828436.44 4222076.864 6836308.503 3623530.758 4785285.529 4176175.137 3511758.695 3103896.206 3837892.891 2680321.783 3307908.148 6949186.182 0 0 0 0 0 0 0 0 0 0 3146254.591 3604989.944 1605267.406 2931222.436 4285474.891 9005700.917 9114763.519 3169769.038 3288816.212 4140622.459 4888196.805 5752726.143 5634106.223 4361447.092 7827791.364 10066132.32 5157250.737 5312585.902 0 0 2317750.073 4212091.67 3450957.45 3133459.229 2787926.755 2650768.084 4117528.902 2751686.034 3377285.151 3108527.115 5627944.669 6103544.755 3361672.637 3329624.464 2129727.217 3516923.716 3561720.433 5569846.703 0 0 0 0 0 0 0 0 818589.8438 0 4468867.978 2908047.316 3128264.091 2854699.731 3572660.419 1461607.929 10588514.38 12092978.47 4691326.474 3175649.201 5892007.31 4025627.126 0 2502697.158 3160625.722 3893574.416 5158271.324 286325.685 84074.71958 4881007.38 3314720.878 4023965.288 2748595.316 3117872.243 4257041.064 5934448.676 4771848.777 8858096.473 4968595.854 2001057.983 2201088.969 4496309.608 6409920.42 1958512.198 2411579.891 0 0 0 0 0 0 C00477;C08835;C16496 Ecdysone;Ponasterone A;3-Epiecdysone M+H;M+H;M+H Multiple NA;NA;NA 465.3216 29.7 3;3;3 465.3758_11.5 707749.9147 4223484.614 7354391.755 8846754.318 276807.3861 123934.5183 454480.2269 2607481.968 941635.0225 1260922.112 3076625.844 4113961.593 69258.28754 1137148.224 827376.5481 1904819.8 1784157.035 1811742.518 70390.75359 2340931.502 2401506.233 1459513.99 80932.5367 2303152.963 0 0 1280118.618 3555355.77 93651.2446 9678772.306 2802918.503 3999349.654 98934.69837 104396.6074 103090.9981 4768273.145 144666.6295 136137.5292 122223.7595 129447.5376 2634708.818 1416967.55 1451623.481 1310868.632 0 38702.37783 7766222.914 7020754.448 1514744.394 4774507.774 10940655.35 9237879.225 681895.2028 484271.0103 499588.8374 1143161.416 423686.1552 1407778.631 446741.3277 414803.5646 2373674.897 401619.0169 4389814.038 1219745.346 991101.3216 1188615.848 1085753.402 2219480.829 1294146.369 388421.2815 446263.1011 2498765.51 422017.9148 445030.7479 439681.7591 4323751.788 383844.1185 2867856.149 1499379.5 410632.443 967930.5834 1209592.227 1851418.828 765778.1612 433490.1475 477703.8971 402482.8093 936284.6843 2128711.824 402722.6167 450736.845 494947.1242 414596.3793 418306.2794 11353667.88 9058362.052 4698406.236 3644409.181 11715693.76 12487829.54 1218312.339 971360.3445 843548.2288 825003.4015 854801.8593 846630.0413 864255.8649 861527.4597 927052.6369 845699.4505 827622.8153 2549399.319 825634.5376 833104.6105 847956.4047 2453346.782 861015.8158 868616.9681 802620.3399 862580.4394 827921.1838 818568.2034 821980.2488 1983825.719 767255.356 794972.477 792071.3512 802008.0329 739185.1899 734749.1325 717506.7702 763414.9492 776849.1313 787552.3735 2876494.732 786244.8392 755815.6073 754980.2482 2890634.643 758911.1795 750394.2825 687395.4601 10490707.89 9801740.485 1659323.649 3180218.634 10892098.11 11118240.53 924066.2799 521091.0271 419114.1802 488078.239 448855.8543 453665.4782 422649.5476 487877.7341 2291838.191 408507.0098 436957.3328 381790.3594 380906.7847 1964444.37 810746.1283 366988.2567 642995.4937 389042.3676 425489.7364 422619.9883 391044.211 2973033.357 1781759.15 2903951.773 3675990.958 2028313.54 1454167.317 139639.2418 5292562.344 8381443.109 1579996.408 1842744.682 99826.73891 2713567.95 5894035.991 742843.0003 2485473.185 70658.80079 65560.17213 2055024.848 2549470.564 340901.968 5404019.545 C15379 3beta-Hydroxylanostane-711-dione acetate M+H-2H2O Unique NA 465.3758 11.5 4 465.3913_26.2 0 0 0 0 1189928.141 762674.2071 1100929.572 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2472743.988 0 1362905.623 1045559.352 0 0 0 0 0 0 0 0 0 0 0 0 1568409.13 0 0 0 0 0 1331777.332 1985042.708 0 0 0 0 0 0 901165.7815 769310.7197 0 647380.7599 546587.1033 1102289.088 4786556.323 613252.6718 6971180.383 3970884.699 0 0 182147.6961 0 0 0 1154301.877 1679239.721 7313408.823 0 1269527.175 988728.7477 1092480.158 2654014.755 0 0 0 1044412.59 2536124.595 2479461.076 0 0 3018668.467 78560.84059 3821748.077 2134477.296 662954.173 984716.01 583883.1494 5290981.916 944627.175 1107856.215 0 0 3512252.834 0 0 0 1199369.223 1013820.922 3132230.632 1011136.942 0 2491083.02 0 0 0 0 9353187.429 2362935.701 0 908545.4751 3707625.314 0 2067544.005 0 0 0 1457957.041 1090293.711 0 0 0 1914088.491 444916.2431 0 0 1145572.816 3280288.22 0 0 0 7705039.916 5785139.74 944012.8689 1057042.059 0 3590373.128 938124.3205 1101352.384 0 0 0 0 0 0 1204775.909 1248137.067 0 2370068.494 820587.0774 1128740.675 1407843.463 1081666.258 0 0 1061696.543 1042077.212 0 14094294.41 1555546.268 0 0 1467955.004 162298.7074 1120971.985 1444975.024 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2019241.848 0 1041391.84 1190413.55 0 0 0 0 C10748 Aloperine 2M+H Unique NA 465.3913 26.2 4 465.8224_30.1 0 0 0 0 0 0 0 768874.7815 2093031.453 0 1531125.351 0 1810867.399 0 0 0 2786089.494 0 0 0 2046114.437 2920757.963 0 3162491.69 0 0 1253022.424 2814754.038 874154.6542 2730156.644 0 3162458.792 0 3430878.737 0 5998844.456 2157145.239 0 0 0 1267439.164 1299488.647 785437.5985 1955339.033 0 0 0 0 0 0 0 0 0 0 1775371.022 1412276.701 0 1798354.93 732510.7972 0 1153617.867 2333870.111 2993379.966 1033035.095 1466764.771 3082981.165 2140875.991 0 545878.4338 1925703.569 3132774.963 2917096.336 0 0 2284770.802 2606738.073 1800004.608 3828310.162 2737081.919 1552153.211 1360249.379 1655766.707 3596581.121 0 2124451.383 0 1484613.259 1910657.493 1003563.115 0 2345943.774 5263315.481 0 0 0 0 0 0 0 0 0 0 1648331.968 972451.5841 0 1200775.926 2784998.664 3846213.453 4352880.386 2579521.963 0 1482157.582 2572321.509 2319070.019 1448531.041 2311208.011 2144446.92 4309047.59 0 2080941.78 0 0 0 0 1855984.408 4532537.901 1654623.752 0 0 0 0 1649079.656 3265263.271 1766289.209 946347.4617 1242682.476 868811.4938 1796206.419 2494752.473 2825887.043 0 0 0 0 0 0 0 0 0 0 2290153.706 1123517.901 2385020.53 1497514.583 3465403.314 963881.4049 2812146.6 3578890.053 1722236.813 1682930.306 3105277.568 1157808.217 0 1134934.144 0 1985402.916 4748681.326 0 0 2166472.989 1780329.055 2319275.74 1943926.488 4446901.568 2445817.648 1989324.246 2026397.991 3550927.704 0 3391989.87 1871921.723 1703333.051 2058725.001 1920590.997 969498.0349 0 0 0 0 0 0 - - - - - 465.8224 30.1 4 465.8481_69.8 425886.9322 0 231747.5419 323231.5286 2249267.095 0 0 0 0 0 0 233579.7792 1389245.587 0 0 132301.9842 0 0 0 0 0 0 219461.2306 0 379464.2885 369949.7009 159733.0401 120705.9687 106161.4294 0 0 0 0 115908.5021 0 0 0 352437.5458 44413.66119 374605.9661 0 0 0 0 187652.7325 184246.0002 280644.7899 0 0 0 0 0 227370.2683 282877.384 0 0 0 0 0 415742.5189 0 0 0 436994.4535 0 0 0 290741.3912 352128.1325 234600.7091 0 0 207239.5083 201269.0644 0 0 0 0 0 0 0 0 0 0 0 1332801.488 305425.8591 0 0 0 0 0 326050.9306 440441.2275 0 0 0 0 0 0 200300.8847 141357.408 0 0 544102.8961 0 0 0 0 0 722278.6731 0 0 0 0 0 0 0 0 0 0 207760.4867 0 264356.8058 0 0 0 0 2324413.501 454834.112 0 0 303568.2645 0 1075857.387 0 0 0 0 0 297955.7017 384729.8735 0 587755.1486 0 0 603506.9087 356615.3202 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315028.4473 397221.4825 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 451888.6828 431305.3904 304969.448 0 0 0 - - - - - 465.8481 69.8 4 465.8982_71.5 59353.07559 610024.2891 112201.8976 0 0 956484.8735 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 721056.0594 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 779939.2366 613297.6726 326661.9733 849625.6281 0 2756012.096 323429.3409 459141.3093 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 564598.2941 496571.1329 402427.5893 1245943.989 851018.9162 1164522.067 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 566750.2879 772953.9796 1438578.397 666549.7928 625467.1099 600990.1617 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 497499.8382 608181.3683 695576.0653 631456.8611 887918.2138 - - - - - 465.8982 71.5 4 465.924_67.1 1670713.874 3420636.151 2175648.189 2234391.45 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2064541.023 2150223.309 2980728.864 2806378.187 997691.3764 2191024.202 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1291824.534 1327455.791 2202904.502 2050365.027 1656762.336 1659726.972 0 0 0 0 0 0 0 0 0 0 2899537.191 0 0 0 0 0 0 0 0 0 0 0 0 0 734215.2189 0 0 0 0 565522.387 0 0 0 0 0 0 0 0 0 0 0 0 1697728.485 1773188.093 2257617.837 1602189.065 1458592.971 1412380.916 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1506702.473 1445057.233 1726479.046 3128709.943 - - - - - 465.924 67.1 4 466.0292_69.8 1728721.772 1164241.843 1128013.07 1281497.1 1107846.671 1079734.28 0 0 0 0 0 0 1392618.98 92328.55964 272047.7873 753750.64 815977.2569 0 0 0 0 0 830109.7872 0 1025341.197 1002150.025 328500.5512 334146.9521 0 0 112157.9265 0 116303.0166 522508.2165 0 0 1314190.269 317543.4186 228277.5305 431333.9546 200215.2346 318442.7397 0 0 778832.8057 917318.721 1043074.42 1086387.689 1049229.948 1069154.054 1675935.979 1704789.146 458123.1214 460957.4071 1831272.505 0 0 0 0 350530.8302 213176.6568 0 257492.6334 649919.4671 291602.5186 0 0 312990.5341 328175.5906 0 0 0 438658.3904 556251.6533 1293535 0 0 0 0 834198.7418 0 1752529.885 0 330112.46 601433.7065 713959.9036 260577.098 0 0 567363.6347 0 0 701453.1071 727304.9341 1508421.789 1630154.572 1105117.415 1362795.748 1965527.4 1747162.699 562133.9936 503894.6381 0 0 786119.6924 0 544804.5793 0 0 0 392802.4636 0 0 0 0 0 0 0 93189.73716 599961.9825 544356.0289 476068.7871 0 382714.9046 293959.2892 1316715.325 0 469932.4031 448255.6241 848682.6448 0 254593.1834 554003.9728 0 457576.3585 0 0 315276.1557 0 158379.6581 794699.6932 780459.7369 1681194.695 1584409.312 1196898.22 1082767.952 1034393.147 1074559.891 492257.9475 414361.3789 0 0 0 0 237252.3415 0 0 0 146042.8425 0 1120229.377 813106.9776 0 0 0 271690.1488 0 399568.8432 494235.4441 0 0 0 0 0 604048.0503 0 0 0 0 0 1104529.646 178274.3211 0 0 264554.8068 667189.4527 793117.9082 1299357.017 1198866.078 1127302.95 1669055.223 - - - - - 466.0292 69.8 4 466.3209_39.4 3081512.388 5404468.431 3837298.997 3711349.063 0 0 2347517.53 1859004.999 5393052.443 2199988.688 2328891.902 5831262.259 3540046.448 0 2098875.818 1999843.742 0 2230977.811 0 0 3250341.071 1636573.882 3841947.468 11587591 0 0 2461016.731 3061155.944 3573796.564 0 1994691.715 2034305.573 1779522.992 3670756.297 22745887.92 0 4190257.837 1891388.092 5101059.256 7584070.234 2089638.024 2711479.123 0 2499731.383 0 0 3444743.083 3834744.907 5980142.595 8220708.275 2028040.824 2340637.64 0 0 1005459.398 1718665.087 3834860.546 2179889.404 15709695.2 1596421.127 2778230.342 1244260.341 4434370.802 3275049.085 3039517.944 4523697.498 4306453.725 7944527.851 12777040.98 6113532.176 5486294.339 1649337.732 0 0 3412579.42 8999444.822 5200353.231 4285198.125 5046438.187 1397838.534 6923479.893 2484361.488 4338151.271 4841880.069 4349914.576 0 5847735.314 5851564.993 4226658.805 4413367.209 6964486.187 3692569.784 0 0 1926456.046 1834920.501 6555336.769 3938047.822 1262617.322 1407729.85 0 0 5926888.279 3418946.854 2430735.139 5200026.735 16927874.95 7621621.285 7063019.013 0 0 3234443.996 5943171.997 4249697.061 1964450.427 4267578.057 4392416.989 2544485.955 5299843.16 2442196.314 0 0 2490349.161 1509374.578 3048875.705 1200233.452 5431194.392 14251691 1398134.493 11732467.08 5412935.103 4945937.426 1853060.107 8943228.877 7253536.876 5481813.824 6840701.119 2671538.81 6481214.161 5941148.267 0 0 1325987.407 1092418.773 3791243.791 4015167.004 694189.6563 854055.9566 0 0 5078603.431 3810146.598 5538762.977 6085297.428 4410220.443 4624485.574 0 0 2731965.553 6281368.131 1419278.384 4990022.386 0 0 0 11190710.82 4727217.924 0 0 6015930.325 4894426.629 4562652.364 3443879.265 448271.6192 8812907.05 2794033.475 3722762.483 6545986.709 14109247.59 6089795.147 6110547.782 7584427.598 5224006.566 7035340.971 5911588.667 0 0 1109681.106 1171503.259 5601642.589 2775988.318 C01921 Glycocholate;Glycocholic acid;3alpha7alpha12alpha-Trihydroxy-5beta-cholan-24-oylglycine M+H Unique InChIKey=RFDAIACWWDREDC-MZMBZMQMSA-N 466.3209 39.4 3 466.3287_36.8 0 9437987.317 8937942.549 5009101.361 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7088809.832 3193577.417 7515214.59 10835752.08 8080461.386 14158506.85 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3249672.637 0 0 0 1977303.844 0 0 2537739.906 1551989.868 6590306.549 4820017.67 9527165.084 12199890.69 11996755.34 9357847.065 0 0 0 0 2656291.682 0 0 0 0 6856736.616 3777251.148 3254562.522 4977833.809 4244430.849 2598205.562 4043896.868 3824839.611 3673803.381 0 4623732.482 1021989.289 1923139.872 3980559.411 0 4248211.328 3312788.018 3487619.164 0 5174969.623 0 0 3924188.912 4404683.665 0 0 3446853.492 4214299.244 0 4835634.589 4286019.315 1083717.425 1250738.287 12590170.84 14299279.64 14994184.35 12439978.07 8508612.605 8909352.302 2144307.258 2164808.335 4384700.32 5067431.745 4341552.705 4513602.096 4878087.396 3268474.339 0 0 4117584.044 4140080.223 0 3175671.125 12449112.78 13983358.11 22146058.88 5653922.332 3901530.65 2360264.343 2187599.476 4235477.168 0 0 2775890.583 3426942.546 3017457.167 2604025.385 3310560.314 0 4229406.222 0 0 0 3374720.311 0 3218214.495 1576744.943 1770805.882 7228694.453 9356617.711 10417729.11 5978292.19 - - - - - 466.3287 36.8 4 466.5848_55 994978.0102 1763408.498 0 0 1240109.987 0 0 0 0 0 887527.4901 0 0 1030624.919 0 0 0 0 401786.2271 0 0 1593906.027 200233.216 0 0 0 0 0 0 0 0 0 1670029.201 0 0 0 2982071.655 2041215.569 0 0 2458205.496 5408727.418 500182.8313 306217.1143 0 612221.6426 721748.1645 0 458775.3452 2316687.887 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 586393.4278 0 0 0 0 0 0 786365.5043 0 0 0 0 0 0 938518.2396 0 0 318166.6778 570466.8136 0 0 4480439.581 3576914.619 0 0 0 0 0 1586279.715 0 0 0 0 2041901.352 0 0 0 639063.5688 0 0 0 0 0 0 0 0 0 1812513.516 0 0 0 0 0 1670301.949 2666493.157 344063.8056 0 0 0 763077.0782 0 339726.2259 0 1092175.246 0 0 659912.1317 0 0 2453555.151 4217384.295 0 1477623.054 0 0 1195427.573 0 0 0 574426.6096 394849.1065 0 0 0 0 2664473.495 526389.0096 1229848.238 0 0 389042.8939 0 0 0 867799.1827 0 805084.1712 0 0 782272.1258 0 420868.1541 0 0 325748.555 1132087.57 1019011.712 574428.4362 378350.6038 761970.7022 781782.9092 692212.1284 0 0 4233736.976 1254567.376 - - - - - 466.5848 55 4 466.6378_57.6 778312.4275 5864690.042 5298038.424 6469423.514 1012179.337 2994575.083 1614672.816 2555303.046 708089.6339 1250845.523 2051269.574 3904666.028 2964127.06 2933283.323 2309911.193 3003997.05 2815470.64 1666403.86 2694326.286 1648577.901 2840168.185 3025979.003 1931276.008 2166430.721 3080113.52 1969996.941 1343661.155 2986633.212 1619440.684 0 1669139.486 1806027.35 1717149.08 2141764.091 2707635.038 0 574247.1654 1111643.717 2167158.589 3677788.431 2402385.767 2723776.365 1931980.875 0 2301672.907 1776298.292 5468445.057 5313036.754 6371231.604 7592330.561 6361044.328 6406685.087 2206214.937 1974026.792 2365674.518 1936200.889 3195888.615 2963584.406 2153902.257 689723.6258 2228753.418 3227034.337 3922247.311 2467183.455 1922990.425 2505538.926 1722316.654 2119641.294 1533447.592 2520524.974 2268812.082 3023478.239 2181103.371 2244301.689 1830111.548 1074366.977 2740689.657 1155192.492 2481414.496 1787038.364 1864541.689 2533596.16 0 2170030.456 1386600.056 0 2083046.065 1817738.714 2717679.05 3005887.239 1559365.705 1308113.135 1036095.702 916663.7026 5590310.561 5485458.976 6191014.645 5775771.483 5485538.254 5470991.405 2284318.84 2111262.807 1793741.286 2751360.903 1058813.154 1724270.722 1292953.736 4311795.377 2444655.72 0 4369641.422 1370568.025 1906185.379 1185206.009 1790425.596 3043257.136 1830109.853 2108591.434 1186878.094 2494568.958 2012884.699 1933280.5 3480177.32 3148217.918 4133979.412 2208323.39 4073128.485 3107256.999 2395615.878 1106076.483 998683.7282 2084504.084 3106872.72 938284.7715 983698.1168 2058530.427 2047966.285 1506465.059 2984673.492 2308902.326 2618386.613 1097087.014 5781825 5396296.144 6241801.875 5537780.731 6045254.187 5464504.047 2170449.169 2287675.262 1152220.346 1258012.141 3120114.995 1938560.974 2272562.833 1596302.323 0 2940659.888 2532605.507 1794892.19 674636.7674 0 0 0 2883616.779 2155465.124 2247929.693 2209684.152 1927451.325 2236274.965 2026232.169 1027022.082 2122671.11 2741561.65 0 3566052.638 1449820.156 2038182.586 5451038.661 1333529.643 928767.3174 2865551.148 2245204.114 1379162.433 954530.2743 1231054.068 2332933.967 5894727.554 6049304.557 5570910.093 1435488.362 - - - - - 466.6378 57.6 4 466.7273_57.3 0 6356835.26 6523824.852 4986863.598 0 0 1150249.282 1297619.378 0 0 0 0 0 0 1634256.764 0 0 0 2038852.992 0 0 2359504.493 0 0 0 1092290.543 0 2932721.241 858744.5223 0 745710.0459 0 1645188.716 1607156.488 1718008.57 0 2701073.966 0 1939588.596 0 1154498.449 0 1089156.974 1886643.502 0 1268428.637 4215823.796 4679834.566 7703508.176 8841991.976 5549705.712 5010736.502 1305476.247 1820173.454 2367404.446 2026651.628 2316877.225 2208057.119 1247373.66 1271089.473 1821531.164 2305990.761 3142443.351 5853234.093 1489655.969 1812800.989 1495173.346 1902850.294 1407605.683 1325863.738 1879637.531 2820580.007 1804732.865 1849344.891 2221491.389 1520417.843 2412866.721 2048766.082 1609147.876 2551718.595 2407636.262 1839536.782 2515523.362 1396477.672 2354037.39 1293934.033 2487970.086 1808848.843 1936480.708 2173903.701 2016983.406 1429352.145 1665446.624 1510285.429 5821518.63 5648648.815 9989647.452 6911704.554 6725267.469 7452448.438 1604545.655 1620027.557 2677960.24 1823400.12 1777454.318 1796736.056 919955.1076 1900299.745 1865300.57 1005381.245 3095246.57 2178020.523 3959916.523 1607070.452 2387767.622 2701339.672 2388600.645 2045656.984 1523080.148 1153955.914 1808756.121 1937080.296 427435.4196 1506356.252 2054594.241 3242296.47 1600260.331 2136932.249 2587683.893 1552168.54 1436611.623 1993731.201 2043313.607 1155098.549 3694395.234 2007437.938 1914751.457 2087236.511 2494850.59 1710036.431 1484118.789 1336197.72 6866665.851 7008552.159 7154246.954 8479462.334 5467412.723 6396120.16 1422614.194 1763785.691 2076763.615 1472103.576 2644373.08 2138750.665 1940430.592 1357663.059 0 2981089.879 2019185.338 1643470.206 1156788.989 2224263.784 2120194.815 3492005.603 4282405.901 991828.6951 2142888.741 1804869.232 1851131.918 1266970.15 2500733.498 2877296.782 1735231.674 1375793.944 1574709.099 2949716.182 1755123.707 1789064.014 3940092.593 1530371.371 954336.9842 1358775.278 1516494.344 2086904.893 1394669.973 1589254.621 1799685.884 6900086.698 6738271.924 6012899.086 1670287.169 - - - - - 466.7273 57.3 4 466.8353_55.1 0 1894030.554 2057982.126 1937662.698 0 0 1413115.625 345983.0524 0 0 1523610.531 0 1460159.627 0 0 0 0 1884740.309 0 0 0 0 993586.3353 0 725242.232 0 1624873.913 0 0 0 0 891535.7725 0 0 0 0 0 321488.3638 0 151135.1373 511526.1132 1114461.505 0 1910556.122 0 0 1900517.955 2431478.805 1321388.719 993620.2286 1379177.763 1383070.899 0 745744.4394 1080717.2 437912.5888 1151802.74 0 1399152.835 2383683.378 0 1542351.069 2389087.721 0 2370791.743 0 3229610.778 1391360.393 826840.6495 1180009.141 0 1986385.405 675137.8852 0 368590.9678 1135937.825 0 0 0 1631998.959 0 919373.6911 2129917.65 1829048.058 0 3079148.221 946503.8055 840150.02 503334.2434 533983.8236 500067.0494 709442.8714 306859.0898 799260.8524 1630301.137 606595.7727 939642.4558 957604.5864 2412791.892 1942060.517 828998.884 674016.4069 1774490.213 2087326.802 1622707.48 0 1524708.162 0 0 380556.1544 740739.3055 769502.7523 1667711.156 0 454583.8577 0 734094.2218 691865.0713 413444.7064 656989.1828 330373.5709 0 568497.8262 0 0 0 900746.1711 0 0 2212744.437 2168235.843 2207819.882 892543.4453 0 1792610.55 584384.2584 0 0 0 1279545.715 1149161.101 1297437.582 1711840.848 1787448.379 958427.7781 1160399.463 2632549.681 3222295.788 981386.7088 750905.0032 592914.5257 294451.9867 913758.4998 608939.6617 870833.8953 917322.4045 0 0 3283652.079 638483.7244 1013727.962 1222569.188 0 0 0 743037.1267 0 677516.1372 1025467.069 561563.1074 0 0 869750.086 448166.0273 837460.1716 0 1018122.888 0 0 833541.6884 692767.6312 739316.8948 598002.4429 1142922.083 1075889.694 1164276.377 636119.9862 2573627.831 2664993.258 895934.0023 423321.7283 C16860 256-Tribromo-1-methylgramine M+2Na-H Unique NA 466.8353 55.1 4 466.885_19.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 51581.76408 0 0 0 0 0 0 0 391124.5756 847581.5088 0 0 1339458.15 75591.43389 0 80998.11615 92675.30324 95849.11203 0 0 0 0 0 0 0 0 0 0 0 0 87459.80466 101035.0441 0 0 0 129243.9253 926464.2588 0 124459.3391 0 0 0 0 0 69532.88922 0 0 95437.77746 0 0 115633.7255 113805.9936 0 138767.1496 94274.69351 817758.0615 108670.4046 110824.9666 663476.2336 99219.09884 201064.2905 154727.8057 0 215560.2508 462064.3052 121799.5589 134992.8384 147862.872 192250.9924 0 0 0 212758.5174 0 0 0 0 0 0 195930.7423 198833.8942 171663.4641 0 203281.7571 191517.2243 0 230674.0147 0 0 148587.7508 0 0 0 0 0 154880.5394 0 0 0 0 195725.8853 0 0 179950.6796 136150.0585 139996.6841 0 122210.8892 86654.81232 0 97131.4758 97234.25372 203518.3251 350585.1779 0 101487.1429 99069.21567 652072.1009 85357.41512 90107.48209 92738.34625 0 93898.14916 79842.50214 108639.6787 84473.07933 73571.51688 89423.54932 87609.89498 80790.06446 97711.37725 96229.31402 383219.8147 0 66712.97056 89115.35481 0 98050.34943 0 1578235.724 100724.2466 75103.99421 0 112914.5718 100656.0065 404941.3301 583304.0607 409650.1744 106921.0034 0 589134.6885 92088.11573 97529.218 560402.5489 - - - - - 466.885 19.2 4 466.9086_69.8 0 925905.4599 0 0 985533.5963 0 1286991.062 408765.5876 460755.0158 0 411419.5441 0 0 0 573978.8098 1312211.085 1097374.48 454228.2186 712577.8916 0 603546.6357 1237058.373 1108183.469 1134882.985 711048.8867 1055178.508 0 333563.9735 990015.4716 0 1474484.681 0 401909.5164 630918.7583 0 0 0 713119.0746 377653.8824 1146891.501 1040062.469 1072628.807 222699.7047 835555.6124 952623.1097 1234518.318 0 2668981.486 1353535.785 1240518.341 1061735.36 967127.3439 912808.2948 949036.5694 913080.215 430602.559 340750.3112 0 0 0 0 836426.5298 729177.8922 0 1474351.527 0 0 638604.1645 0 0 0 669688.7667 965865.2033 1137678.901 0 622092.2408 761639.9281 0 694119.275 1732698.443 923351.6619 499025.6495 0 677903.8784 721277.279 0 1427380.404 1436661.63 1195765.018 0 766803.2307 193826.7736 846281.1801 921695.2579 805177.4208 2623848.803 1377414.012 2386039.926 1449730.297 729134.9799 841177.222 864997.5578 698218.8162 281047.2165 749839.877 883122.4296 0 0 0 0 458205.3627 470278.9513 628444.7482 472960.7355 534521.6498 1404779.833 837255.4621 1042877.451 1773563.743 873639.4803 1033254.836 694970.9561 0 925004.9646 1297841.034 591097.3904 0 820294.7522 557886.5979 815306.209 1093018.291 607869.0714 767824.2407 851378.5485 0 235855.4966 0 775562.9689 602686.782 1494298.659 1107376.4 1053798.334 1210015.381 918039.1994 1663020.254 430166.7952 0 0 649219.7375 596747.3718 920391.0248 0 775589.6269 671311.3585 0 762588.5072 924014.907 0 420324.6037 412701.2528 790202.8178 2708115.023 1322090.565 1818680.785 0 1022929.381 1528731.215 1130860.861 636825.2149 1120962.081 742193.6671 1060689.699 427314.2711 252189.5792 1790074.112 502191.0452 457200.3875 916157.6126 665362.1877 532522.6204 1073683.918 1078654.183 1289271.011 458556.432 963063.9851 1063082.1 1397697.292 508431.2652 668904.6383 1585764.79 0 - - - - - 466.9086 69.8 4 466.9698_69.7 2721199.919 0 0 0 0 1446078.153 319899.0954 424347.9543 627147.5265 1237963.811 1837374.601 1021674.472 345532.1645 1079144.604 1295576.114 436029.5899 225360.8462 427076.9458 344815.0573 641219.3893 1209300.352 653215.1824 344619.2458 405409.3184 441660.9909 600996.2862 0 2075398.226 1013340.509 726616.4739 758038.088 686181.9361 295394.8062 352952.4279 489991.5202 1424587.459 563883.512 468643.6486 417368.9176 434546.0319 666132.2266 0 1213901.139 1256874.716 466097.319 415780.814 0 0 0 0 0 0 548075.6622 226095.5269 453373.9963 556320.0502 847717.0287 2034465.91 0 2756826.119 394597.6187 0 735893.8779 1612102.437 600178.4998 471481.7756 1059739.144 1531293.612 1471488.581 1183336.298 0 468946.9273 255414.3808 1370737.166 330187.0558 738807.2815 0 778566.2771 1034112.876 450011.1421 529098.8558 802239.5757 732018.2576 821903.0429 452722.5603 1131651.253 585855.3806 315410.473 500718.141 755982.7181 394899.259 970191.893 582582.5949 563522.8541 0 0 0 0 0 0 743953.5117 440661.3382 679117.3952 238396.0216 0 492425.3945 563505.6073 521909.6468 691394.5879 0 0 1119156.937 464184.5357 1153158.702 905829.7885 411950.8535 471922.513 1430137.352 1163403.662 1643537.446 281942.8289 983934.7981 966860.6685 0 431312.8272 542317.5783 2453181.978 194320.5082 950929.2553 664709.7043 987955.8576 420460.1869 678069.0261 487332.1531 2140480.706 546299.4519 1056090.81 603118.7696 1256982.215 311176.5939 495469.5233 804176.5627 0 0 0 0 0 0 585028.219 424267.6227 522112.6934 407132.933 503174.4381 784115.6738 1358280.656 426231.8134 0 0 883645.5402 1014436.669 532753.3506 1057554.011 923816.5964 0 3432985.951 0 1057511.613 401097.6738 434713.1382 1574981.278 646094.383 712597.0637 472646.9956 1331339.418 694739.9694 593160.3 521386.2119 586171.8905 618554.5379 789887.8451 725794.1313 536545.8395 486561.304 1129809.702 682569.7058 590528.3334 616849.0866 0 0 0 939228.8482 C00075;C06805 UTP;Uridine 5-triphosphate;Uridine triphosphate;Acetazolamide M+H-H2O;2M+Na Multiple InChIKey=PGAVKCOVUIYSFO-XVFCMESISA-N;InChIKey=BZKPWHYZMXOIDC-UHFFFAOYSA-N 466.9698 69.7 4;4 467.0058_295.3 0 0 0 150933.7036 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298513.6102 371024.5724 266985.9527 0 347255.5238 334331.7456 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255953.1038 253591.0662 52683.81029 336479.3723 420108.9109 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288547.1232 0 0 0 0 0 0 0 0 0 0 0 0 0 344938.535 387493.4196 249106.8305 243649.1872 429021.7153 542856.5154 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333760.2251 422324.7426 0 243010.4624 - - - - - 467.0058 295.3 4 467.1369_84.7 0 0 0 0 1330126.255 1375297.749 170612.3784 75779.45677 609673.6211 395346.8664 700097.2934 618187.2355 539309.1567 385496.6549 395041.3207 309314.2563 65160.42079 0 137199.4344 0 330497.4358 358578.2105 179317.1243 414377.8336 1337074.113 1447626.436 342092.3001 360585.7516 86931.04833 728120.1995 313612.3981 576592.677 714412.9695 303614.3739 165075.5199 1221921.741 557244.425 0 174607.2893 374750.9695 136496.4148 345617.6494 293348.1704 161539.9196 1529920.41 1466387.405 0 0 0 0 0 0 365438.647 491334.9229 628380.7022 0 0 103536.4512 410536.466 561420.0045 0 389436.5114 514365.6159 210926.4137 0 70470.60443 0 173607.1154 1159798.715 800833.3636 183179.1083 1824464.106 454715.7726 268693.2765 1253038.84 372873.2512 249728.9083 116340.3583 261437.0883 601027.7744 354657.9903 116424.4602 269877.9112 853541.8 0 0 764336.161 1072218.044 343713.335 752689.2551 217947.417 936913.7737 1354845.941 1285641.526 0 0 0 0 0 0 380657.1218 401797.6863 549449.5845 254583.3365 0 0 378063.7754 293528.6292 258618.445 3043843.195 463863.2485 225246.6593 636003.6271 360800.4798 417457.8907 269656.7429 387707.2873 383666.0049 271591.3508 352121.9902 386489.3997 394745.6417 0 296311.7588 819162.9764 465378.2932 0 244408.5926 868184.766 646223.7365 418480.0895 381556.646 842764.0122 282483.8888 1018633.081 383188.9966 267401.8925 298053.3623 0 331611.1731 797240.9989 832668.7249 0 0 0 0 0 1956860.602 303254.5258 314999.7806 234304.678 89886.04956 148917.6478 171093.6275 457427.1646 396445.9991 390776.9726 0 164847.2944 561753.5532 654589.9985 503557.3514 356757.7195 0 0 1019053.792 179801.8487 295076.2226 290303.4104 346201.8087 332518.1006 0 119625.0533 480609.8804 0 1347311.514 731811.3829 792761.059 0 505309.0291 159861.1567 424979.451 460652.0544 128341.1469 1167253.315 836010.2702 749387.4336 0 0 0 0 C08600;C11315 Silandrin;S-(4-Azidophenacyl)glutathione;S-(p-Azidophenacyl)glutathione M+H;M+H Multiple InChIKey=CRPGUMMYQABYES-UHFFFAOYNA-N;NA 467.1369 84.7 3;3 467.257_295 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372688.8761 401688.0365 313748.9121 0 335521.7115 570494.5681 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215546.1937 0 412476.4651 494732.2529 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 513659.271 0 0 0 0 0 0 0 0 0 0 0 0 0 477630.8105 582072.6156 214538.151 191503.6533 694386.8871 901204.0454 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 448583.5413 479711.3808 372328.6514 196035.1876 C04590;C17485 3-(O-Geranylgeranyl)-sn-glycerol 1-phosphate;Ignavine M+Na;M+NH4 Multiple NA;NA 467.257 295 4;4 467.2976_19.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1908335454 0 0 0 0 0 1653107580 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 67417856.79 66241286.82 0 79416425.42 66242542.79 0 0 71236632.78 64459326.22 64464659.29 67094031.67 0 0 0 71195823.22 0 69107422.9 65860626.04 69791530.89 0 67214990.16 67873036.02 64544067.23 76535951.88 64481112.99 64779311.16 64885395.36 71601761.46 66772925.17 66524295.65 0 65685655.53 66100118.45 0 0 64501522.82 64454740.01 64472781.55 64516024.09 0 68932668.3 65792600.02 0 0 0 0 0 0 60911724.13 59732682.32 64465261.89 67171134.13 65627395.62 0 0 61883667.53 0 0 63935342.33 0 0 63513425.4 63128303.98 63683661.83 0 61788658.23 0 62930226.68 60119313.84 61040157.71 59191186.05 59218110.2 0 60902651.09 0 0 62060400.63 0 0 63100009.6 62134470.08 0 90704501.67 0 59226213.2 59177306.47 128863840.8 64172930.68 59296572.85 59949155.64 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1386540720 1670326515 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C09948;C17233;C17995 Kolanone;Hexahomomethionine;Istamycin C M+H-2H2O;2M+H;M+ACN+Na Multiple NA;NA;NA 467.2976 19.8 4;4;4 467.3301_39.5 0 2885259.078 2394958.796 2122101.371 0 0 0 1114401.481 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2752327.218 0 0 0 527996.29 0 0 0 0 0 0 0 1115723.493 0 3258854.204 0 2631690.281 2966982.587 0 0 0 0 0 5831652.539 2505821.938 0 0 0 0 0 0 4782100.288 785690.0857 0 0 5679114.495 2559760.265 0 0 0 0 0 2473941.978 1050086.022 3510042.626 1980924.191 914099.6857 3852769.174 1669771.462 0 1469420.992 0 1442298.201 1675368.851 1940223.723 1103366.423 606706.659 58244.32564 0 0 2427634.379 3937142.192 5895483.706 2255570.202 5007021.078 3157546.803 0 0 0 0 2222706.005 0 0 3340218.76 0 0 0 0 0 2713916.812 0 512588.7869 43675.33098 0 0 0 0 0 1406526.749 3555319.238 0 0 2173957.084 0 0 0 1845037.807 3674115.263 0 0 0 1729062.016 2391418.5 4599853.236 0 4094181.715 0 0 1766334.948 0 3462629.408 2872015.964 0 1692330.176 0 0 0 1237928.991 852041.8509 1663451.792 0 1264401.692 0 0 0 0 0 0 2473310.092 5554304.862 8354179.978 0 0 0 0 0 877567.0082 0 663145.9712 0 0 0 0 0 1456664.64 2091721.109 0 0 0 0 799108.9867 0 0 1429567.992 1739232.77 3302941.431 0 C10811;C11604 Jervine;N-tert-Butyloxycarbonyl-deacetyl-leupeptin;N-t-Boc-deacetyl-leupeptin M+ACN+H;M+H-H2O Multiple NA;NA 467.3301 39.5 4;4 467.3477_30.1 11524383.49 22187568.41 10045925.04 9643112.429 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8335687.668 7141803.994 16888300.39 19307825.51 9640177.509 9287229.668 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9663377.911 9548696.322 17730670.71 19012641.4 10395178.93 8551030.943 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8293897.131 8250694.479 16310640.17 19481162.74 10771239.11 9337197.121 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10821073.03 8595184.574 18082655.1 7238974.671 C05849 Vitamin K1 epoxide;(23-Epoxyphytyl)menaquinone;23-Epoxy-23-dihydro-2-methyl-3-phytyl-14-naphthoquinone;23-Epoxyphylloquinone;1a7a-Dihydro-1a-methyl-7a-(371115-tetramethyl-2-hexadecenyl)-naphth23-boxirene-27-dione;Phylloquinone oxide;Phylloquinone epoxide;Phylloquinone-23-epoxide;Vitamin K1 23-epoxide;Vitamin K1 oxide M+H Unique InChIKey=KUTXFBIHPWIDJQ-LKUDQCMESA-N 467.3477 30.1 3 467.4759_70.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6158141.84 0 0 0 3043679.157 0 0 0 0 0 1858671.702 0 0 3226282.002 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3503904.643 0 0 3525838.57 1676142.227 0 1949864.227 6641257.422 0 3533929.482 0 0 0 0 0 4159043.571 5936709.363 1217167.534 3147791.516 3956971.306 0 0 0 0 3047126.672 0 1099266.135 0 3147239.385 2090556.187 0 0 0 0 0 0 0 0 2556104.344 0 5458102.102 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3076056.714 - - - - - 467.4759 70.2 4 467.5166_275.4 0 0 0 0 482531.7348 0 0 0 0 143198.0211 0 0 0 730134.3368 0 0 0 218338.5541 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324518.7197 167829.7159 0 0 0 0 0 0 0 557522.5367 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297688.325 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 529855.8935 0 0 0 0 0 0 0 299075.1878 0 0 0 0 0 0 122819.0058 253021.6198 0 216546.6917 480254.205 694803.8485 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13857.0832 0 0 0 356435.633 0 0 0 0 0 0 0 48030.14321 0 0 477570.4099 221072.5367 126335.8799 0 - - - - - 467.5166 275.4 4 467.5248_75.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1500479.673 820158.4935 0 0 0 0 0 2483604.254 0 0 0 0 0 0 0 0 0 0 452880.5207 0 0 0 0 0 0 696773.5095 0 0 3004328.397 7230643.121 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1333096.925 0 0 0 0 1135643.562 0 0 2123063.519 1046755.016 0 0 0 0 0 0 0 920073.9632 1312146.016 591941.1669 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4700445.82 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 608483.066 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 688224.6652 1159122.421 0 - - - - - 467.5248 75.7 4 467.7999_270 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1039511.44 0 0 0 0 0 384114.4934 0 0 0 0 0 792139.9678 0 0 0 0 0 552504.0783 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176798.473 0 0 0 0 0 0 0 0 0 131126.5588 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 511852.8928 131231.8835 245039.1568 1249083.97 286553.5265 1595751.051 337425.5131 595188.9285 905266.2236 584530.7626 514561.3447 306403.0493 0 52741.22365 0 0 82872.25141 383670.6762 150893.6141 333769.1799 0 534010.9825 0 0 0 0 0 118449.5592 0 0 0 0 0 0 83871.65633 368810.0265 68095.88515 0 0 0 112304.4632 0 0 953310.1193 388422.9181 297164.8424 156519.4619 318216.7391 1084709.966 199470.6415 187433.3308 0 205948.2545 1160431.589 355440.1958 506888.8009 207082.2517 0 841013.9763 64111.13972 0 0 130589.6488 100775.0311 0 0 0 0 0 0 0 0 455197.1999 0 476005.8749 341665.0691 0 0 0 0 0 165670.0929 0 0 0 0 - - - - - 467.7999 270 4 467.8979_51.7 0 0 0 0 3310776.858 0 0 1235420.653 0 0 0 0 0 0 3412123.99 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 506144.529 4144129.32 1416644.207 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4179990.352 0 4303922.553 0 0 0 0 0 0 0 729309.8398 0 0 1669370.785 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 945623.5447 1438969.95 0 0 0 2041262.886 0 1457581.224 2838783.17 0 0 928929.4985 0 0 0 0 2417607.557 1663048.483 1991400.6 0 0 0 0 6695044.427 18165380.11 3681142.817 632957.1709 14967999.28 12433076.06 2575131.071 1684508.211 0 0 0 0 0 0 0 0 0 0 0 2937083.938 0 0 0 0 0 0 0 0 0 2816106.226 0 4375869.837 735320.447 2805115.776 1424058.75 0 0 0 0 1404338.103 0 1092720.573 0 0 0 285362.8677 749149.5941 683564.0376 0 C19003 Leptophos M+ACN+H Unique NA 467.8979 51.7 4 467.9567_63.2 0 2685341.686 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29853844.52 0 0 0 0 0 20001313.65 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5113568.209 0 0 1808580.167 0 0 5192659.344 0 0 0 0 0 0 0 0 0 0 0 1145440.991 0 0 0 9719577.287 0 0 0 0 10849651.77 0 0 0 0 0 0 20020329.15 0 0 0 0 0 0 0 0 0 0 0 0 1731056.368 0 1738990.871 616148.567 2744873.857 28196182.59 38318445 0 0 4639438.978 2936603.777 5877726.754 8626038.864 5410208.303 0 0 0 0 0 0 0 0 0 0 0 0 2602844.104 0 0 4289167.639 0 0 0 0 0 495123.8983 0 0 0 0 C10985 Deltamethrin;Decamethrin M+H-2H2O Unique InChIKey=OWZREIFADZCYQD-NSHGMRRFSA-N 467.9567 63.2 4 467.9976_69.2 2262804.968 0 0 256953.4779 877393.4972 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 869945.3143 790556.6155 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 795017.5507 913454.505 257910.0989 438223.75 0 591195.5031 1263449.952 1892541.622 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155532.9724 1119450.081 1187972.615 464577.4661 214144.1848 378167.1771 366642.94 0 0 0 0 0 0 0 0 0 0 0 0 3082374.418 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377361.1858 305642.1932 300731.1148 208264.7949 0 128131.9001 0 0 0 0 407731.4514 0 0 0 0 0 2239074.475 0 0 3985402.952 0 0 0 0 0 0 0 0 0 1637159.003 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84780.70956 0 1237080.808 C00458 dCTP;Deoxycytidine 5-triphosphate;Deoxycytidine triphosphate;2-Deoxycytidine 5-triphosphate M+H Unique InChIKey=RGWHQCVHVJXOKC-SHYZEUOFSA-N 467.9976 69.2 3 468.0271_69.6 2762829.747 552708.9195 837807.7778 649253.6642 557904.0682 0 0 0 0 0 0 0 727078.3045 0 0 0 0 0 0 0 0 0 516024.8654 0 612279.2231 498189.7351 0 489990.7652 0 0 0 0 0 694149.2598 0 0 0 221476.5573 0 139715.1636 127016.5148 114760.1979 0 0 489604.7725 510276.5691 674392.702 661940.3623 524573.1998 840483.9112 1613572.982 1454648.467 0 104210.0037 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169780.5329 227062.1352 0 0 0 0 0 0 2642857.306 0 0 0 0 399464.6186 0 0 0 0 0 0 329661.8085 274868.9199 1398171.187 1558057.197 750221.7629 622917.0823 744719.1489 832126.8849 332266.6009 333873.8799 0 0 704609.6351 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297606.9961 295625.2562 0 0 0 0 0 0 0 434826.7317 0 0 0 0 0 0 0 0 0 0 736904.1055 1015458.429 640062.1357 928495.3811 764217.9218 507359.4513 401584.4335 429598.404 563860.3102 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265104.1196 0 0 0 0 0 0 0 0 0 581462.0103 0 0 0 0 0 0 278412.0808 350190.8401 425446.499 411875.1615 574167.1886 828806.5936 C08101 Cephapirin sodium;Cefapirin sodium;Sodium cefapirin M+Na Unique NA 468.0271 69.6 4 468.0424_126 0 6839691.744 5120874.521 4119631.159 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8058140.789 5874984.306 7119320.535 2013304.657 2284273.396 2184152.493 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7145413.35 5730214.741 2754041.772 4410352.187 4892353.408 4512262.505 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2011200.139 1325669.056 2120613.621 3578553.921 4150050.625 4447049.774 869829.2186 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3326381.762 3036601.64 3258760.265 961596.1596 C01969;C10211 Xanthommatin;Alnusiin M+2Na-H;M+2H Multiple NA;NA 468.0424 126 4;4 468.1897_39.9 0 0 0 0 0 0 3586237.16 0 0 0 1690731.069 2633725.164 0 0 0 0 0 0 2287788.676 0 0 4343677.77 0 2533908.613 0 0 0 1202632.242 8025049.781 0 5039406.721 2628100.528 4835187.867 3207200.044 0 0 0 0 0 0 4835949.694 390993.7672 0 0 0 0 0 0 0 0 0 0 0 0 6378935.462 846141.3827 49439.38033 113904.7241 0 72983.97614 318022.3779 0 1983603.11 662402.5863 734996.0879 155393.2257 1547112.117 132398.7542 7144417.347 1541241.714 15191295.34 1138342.507 0 0 917952.2643 5025220.801 301545.1689 454139.789 47701.31308 2444023.679 7236881.62 208719.57 14255826.72 3054369.764 100689.5366 0 1137237.738 1919041.633 1403268.858 3183937.517 1578856.594 1332324.072 623938.6382 0 0 0 0 0 0 0 0 0 0 0 3277504.662 3189267.263 12353180.89 2322509.776 1100820.88 0 0 1267177.741 1228184.417 4417795.896 656141.622 0 4433880.112 1152152.241 1446654.168 1483963.339 0 0 1177268.951 0 11997795.04 0 3479082.626 9328181.959 4172281.007 0 1427277.17 7981380.618 0 714208.0302 0 1508814.939 5331936.219 3787425.489 2093802.556 1237453.115 0 0 0 0 0 0 0 0 0 0 1734592.402 1422437.661 1303484.101 21503555.53 1065413.448 1691002.167 0 0 2059653.562 2157022.493 1046480.644 965832.5631 0 0 0 1152211.069 2043550.736 0 0 1080024.018 990121.4287 2005024.252 1287806.638 2138005.561 2261679.276 0 996360.8323 1291469.234 0 1407291.958 1124639.419 2117538.662 1506778.93 6384816.62 2332982.535 0 0 0 0 0 0 C09478 Auriculoside;735-Trihydroxy-4-methoxyflavan 3-glucoside M+NH4 Unique NA 468.1897 39.9 2 468.3084_41.3 73298920.84 106495674.6 92502304.34 94679663.97 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86046277.24 84029571.06 98213200.77 102004797.3 102668553.4 95819429.44 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 77382100.01 69927188.95 71407624.34 88389385.53 86045756.35 85608068.39 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 77711655.34 80881874.72 84514202.28 93820089.6 81771032.9 83177098.87 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 83480150.27 81944188.69 90534224.29 96806864.07 C08007 Buprenorphine M+H Unique InChIKey=RMRJXGBAOAMLHD-IHFGGWKQSA-N 468.3084 41.3 2 468.329_26.4 0 0 0 0 0 0 2048848.542 1440710.996 2120575.887 1753123.869 1362780.398 2028421.623 5498797.177 1540479.135 2552994.39 1087399.596 2465799.645 1321601.487 4072759.494 1614263.289 2182026.695 1658607.101 0 2843443.57 0 0 1836513.852 5412736.623 0 0 4881439.38 170665.6056 0 824946.5242 0 0 2898068.268 1894698.125 1058474.346 2626410.763 2216947.778 710053.2585 1495077.653 2153791.727 0 0 0 0 0 0 0 0 0 0 4010502.918 1530704.365 0 1650339.233 0 1469831.242 3017137.26 2301106.034 2426573.559 1954376.516 1305203.036 2845002.949 1138037.029 1192974.575 1496903.411 621226.5587 4051282.247 1713987.773 0 0 2134655.18 1084392.33 1984524.807 1626362.986 1900630.047 1316860.522 1995426.157 4401826.984 1747084.627 1213379.435 2111455.331 2256221.373 2411027.634 1375425.173 2512185.512 1503724.295 4566455.65 2070643.307 0 0 0 0 0 0 0 0 0 0 2410702.991 2452402.902 966573.1788 728179.2952 3728195.928 5121598.035 4902987.566 2611213.49 1278187.205 734361.0333 1416519.445 1687212.374 1503957.195 1157484.818 2063927.769 1974716.354 2277382.075 2508107.307 0 0 1074535.119 1717792.373 3333865.311 766680.0732 547593.1485 2046984.072 3680935.575 2185097.834 2075927.442 1955608.853 4234206.502 4252205.523 791500.1712 3257280.227 1528134.785 2576854.516 0 2875483.771 0 0 0 0 0 0 0 0 0 0 2050689.41 1838430.939 1633683.892 2063217.344 1931291.023 6284651.732 0 0 2434578.448 1199744.625 1596193.915 1504977.854 0 0 3106712.653 2219566.526 1881420.522 0 0 2591976.803 1563197.948 3620096.172 1982160.656 1553062.552 1727826.459 2768373.473 1550714.008 3697185.729 1186888.199 3190051.895 1540488.957 3485541.082 1813936.354 1313484.112 1269400.113 0 0 0 0 0 0 C09940 Chaksine M+NH4 Unique NA 468.329 26.4 4 468.3891_17.2 0 0 0 0 0 22061.35956 812902.2818 484218.9034 1560578.333 0 1216651.967 1887030.885 0 0 0 1630986.29 1903161.155 1022576.503 0 1170920.979 0 0 1135520.422 1194696.854 18037.15646 26178.67251 1197539.681 0 382697.7298 0 0 1586203.308 555907.7753 758635.3113 7906512.893 0 1671081.274 0 1184401.429 0 0 3647373.274 0 0 0 0 0 0 0 0 0 0 103759.178 126291.0587 3073245.673 2058704.641 376563.9095 0 0 2032009.237 0 0 0 331103.8372 0 0 1135088.915 82001.42621 453016.876 235066.7007 4866630.013 2504608.457 94421.89374 113333.8619 1486289.676 306293.2222 0 302432.0394 549344.3108 1174797.425 2209239.159 610177.9373 0 1185306.224 1360195.911 2469361.08 2552733.038 343811.3775 3010129.657 873036.4031 1244303.015 1075759.249 179845.7235 158416.9765 0 0 0 0 0 0 120591.9557 0 1237223.809 1719467.093 358282.1545 1356315.424 0 0 0 0 0 0 0 0 1669077.856 0 0 2697816.614 2671797.644 3330948.835 59024.44626 35521.05912 2005394.608 1456909.181 0 1152656.471 0 0 0 1248516.172 1658763.748 0 4683458.86 3839175.945 1496935.244 0 0 2742573.506 0 3833464.824 0 0 0 0 0 0 0 0 142112.5217 266043.371 2932421.058 861223.5289 297791.4454 862924.5418 1734065.606 1271885.658 0 0 3539913.874 1247490.309 1128237.87 126871.5213 0 1924300.338 0 0 0 184973.422 250296.816 0 0 0 0 0 0 0 0 0 1335491.167 0 0 0 0 2257461.396 1543112.225 184329.1368 112271.6815 0 0 0 0 - - - - - 468.3891 17.2 4 468.5809_52.5 2600731.864 7634731.413 0 0 1848654.449 1708863.136 0 304431.4812 510495.139 2048210.95 1974749.331 1096721.036 1117018.857 1104629.062 97202.41152 2587403.777 608056.5051 0 747170.2472 294835.8445 1213361.758 2915058.062 0 595592.9398 2114006.57 2195658.663 101513.3995 1041532.609 1875524.354 0 1146001.813 1173817.589 817130.8313 1694930.742 1124642.919 0 676302.951 2728049.506 427337.5861 971121.8271 1542709.212 2721851.324 3223198.709 2298702.997 2344705.564 2525221.868 2208120.712 4359882.239 6695755.086 9812122.546 5761945.955 4554331.92 0 463621.0182 465575.224 598273.1654 1528560.667 496742.1377 558654.5446 2219150.261 1578640.261 454270.1394 1796525.31 714895.2866 811278.6296 517958.2306 638117.9556 1359171.602 1056967.698 1163597.28 751244.6152 887629.8811 271142.3383 0 977089.6433 1893305.932 1170260.385 886792.9694 539732.9706 1070093.151 856401.1308 1339087.415 1101113.097 1593941.429 1113678.631 1916084.669 1323405.485 1058420.435 1092297.147 2201314.851 939617.9383 1030181.865 1307283.923 1357562.58 4142340.109 4309337.877 10450642.13 9710927.073 3236836.442 3910573.632 284830.6921 0 1412252.131 433932.7265 1232132.103 1028627.632 663667.8137 1462792.05 1318263.867 326239.027 1500737.915 316422.2758 1739740.238 1263443.8 905729.6287 1208983.377 765628.9693 1316909.862 1899399.038 994497.3923 0 0 954648.8437 1383838.526 2192053.525 1718156.113 984913.4264 1783193.607 2724844.744 1977197.429 1850078.729 1447179.953 2209852.379 739442.7323 1955915.171 1123272.802 1374123.513 1398381.736 2244016.113 1574154.209 1112798.308 1213146.714 1373190.279 0 12542842.69 5390467.109 2603600.879 1844646.428 708495.5637 973648.8705 1284263.832 1470001.279 804861.9292 770262.9919 1183690.042 1165170.965 4414298.036 1062174.301 1046609.18 1060421.582 1935056.174 1795269.273 1498663.465 948485.7157 4530181.34 1203366.348 926984.3768 663411.0707 728372.7876 1605852.492 1543431.359 1002432.077 0 1093260.642 1691909.332 1996485 2518691.013 687396.3816 0 1087772.939 1029189.866 7217377.644 1334997.319 1281486.441 1683557.931 1162810.578 1102695.784 1734361.702 1629776.385 6996091.252 2220169.379 - - - - - 468.5809 52.5 4 468.6356_57 0 0 0 3361622.128 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1442013.904 0 0 0 0 0 2256291.608 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1983247.598 2798153.283 2704951.812 0 0 1620780.64 0 613138.9475 0 0 2460572.995 0 0 0 0 641724.5224 0 0 0 0 0 0 0 0 0 2803083.792 639088.154 580106.5398 904695.7583 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3004226.99 2429651.835 2238351.541 0 685771.7918 561878.4135 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1262531.541 223042.2847 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1584885.005 3502948.571 0 2199359.458 0 2052589.299 250755.9681 692587.5152 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339088.2484 657402.5084 0 0 0 1999392.277 0 0 2061881.878 0 0 3869946.631 0 964365.5122 0 0 0 0 0 0 1855224.466 2679466.223 2274251.706 0 - - - - - 468.6356 57 4 468.7245_56.9 0 4155598.571 2503571.597 1755174.556 0 0 0 0 0 0 0 0 0 0 845646.5773 0 0 0 0 0 0 0 673432.9189 0 0 0 0 0 906780.5569 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2584871.887 2636410.429 5740353.894 6789928.144 3107592.155 2716265.157 1848492.883 0 2957949.384 2592502.487 1069974.153 3386398.763 0 2362572.584 568660.7618 0 0 2626034.852 2246936.065 0 983155.5365 890681.1057 3419877.373 0 726582.692 2525130.638 1247365.051 1654488.994 1090675.445 0 2184986.665 1451314.865 0 826664.0716 2180632.708 1293755.275 0 0 0 2116314.611 1751606.52 643458.8474 3451645.737 0 0 1199428.596 1175349.74 627431.4725 3258971.225 3166175.366 5537187.718 5383032.548 3741915.489 3447662.24 951496.922 872975.5266 0 730130.0407 0 1847996.185 0 0 0 0 1712950.694 0 1972308.151 0 0 2673084.223 2656100.817 0 1330734.634 0 1295548.589 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126151.235 112055.676 232350.3231 127710.5874 65797.03452 88778.82566 119573.247 343136.7019 298342.1125 278602.3452 78719.06684 - - - - - 468.809 68.7 4 468.8122_66.3 10877318.87 11600438.02 10203179.56 11898934.99 17757802.27 17885795.97 21372803.6 19038333.15 22806186.44 22838949.63 20903726.04 22491018.66 21812638.18 15440910.96 22691511.13 23744699.59 20508603.32 22650844.79 23977213.68 18770570.3 18399997.55 26409866.75 14129718.39 19508784.57 15854471.16 18143103.09 19530273.65 14530427 24499108.33 81744493.99 22230665.09 19616196.75 22649527.39 25199371.23 25501997.24 67687799.33 20051936.83 15919220.67 22782855.41 20017583.01 24344327.82 25085122.52 24246675.68 23946091.38 18282306.21 18402904.29 8549049.321 10717917.79 13903784.11 7832205.923 1824735.913 2890615.477 22552475.18 23011228.04 38183017.61 31186433.2 24630971.09 35417445.03 24226838.21 21143077.87 29858165.18 32515389.4 34834441.55 26646172.16 34457672.09 29375460.17 19455143.29 23429393.71 24043215.99 17174178.77 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154101.0805 0 156781.031 152307.1009 5274422.262 2682413.025 164652.9497 197466.7914 5578104.98 1433332.925 148357.0542 0 5368541.192 2021367.122 4369113.671 4047790.758 125601.3258 3619227.005 6171451.795 3194347.173 6006039.264 162919.5041 165017.5479 4885324.525 0 8549059.274 99979.30298 107730.8513 0 4828306.326 3615578.93 9146112.466 2430719.031 4028117.516 3250526.266 0 1386094.439 0 861629.9109 131827.3917 140748.1929 150994.603 145073.8568 137058.972 129140.1883 - - - - - 468.8908 17 4 468.9227_20.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 59227.75255 45007.43065 114448.4425 87933.35899 2348261.028 23304.5564 92759.03191 2016613.491 58607.70536 44233.62699 0 0 91804.30836 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 861425.1531 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16771.27623 0 0 30799.5434 0 0 3828.631975 0 0 0 0 0 0 0 0 0 0 0 0 10061.48571 17106.20022 2494895.231 2051926.104 0 92108.3041 0 0 98443.53563 160657.8539 0 0 102404.2972 91169.86626 0 0 91580.78207 169962.2595 0 0 0 0 87978.53187 0 0 0 0 64623.14 159498.7459 0 2915470.998 0 126845.53 1804420.951 1831511.964 0 0 0 183346.8891 0 0 137048.0146 105228.1792 0 124744.2588 90321.21148 129838.5469 0 0 224271.4466 265004.8892 - - - - - 468.9227 20.9 4 469.0753_62.1 1597359.793 0 551182.5016 1219735.092 4335359.742 4671488.299 1863735.112 2420431.641 3580172.427 5060862.98 4547186.92 3425661.587 2803664.826 3512836.166 2124560.353 3525448.281 2179551.795 1688180.491 3310290.688 3172364.047 4590958.502 4538878.904 2302579.834 2597224.612 4142105.96 4285125.697 2202930.471 4519982.173 3368515.992 2558649.782 2339037.078 3043687.273 2475498.326 2314151.967 3065161.991 3060257.528 4034151.476 2946282.566 2200035.202 2727306.006 3152639.119 3499751.021 5396289.359 3787705.503 3561355.411 3830600.743 484709.1656 382243.8542 0 0 798856.9997 0 2336414.935 4136412.17 2680931.471 2510470.193 2728749.655 2223544.446 2547864.338 4933255.196 2095159.418 2589898.417 4832692.574 3740258.742 2534050.516 1315175.413 2072940.223 3458316.957 2506355.733 3037183.236 1774244.29 2245852.976 2976263.702 3601460.773 3790059.524 4873383.281 1683459.268 2028608.372 2024907.855 1898265.16 2655929.537 2633225.929 3273727.794 4097316.198 2698742.118 4439574.359 2854178.264 2372880.205 3201322.728 4592933.022 2238738.817 3191612.27 3988271.629 4692958.517 0 1108784.604 0 0 950678.4692 653324.2828 1993011.674 2559572.022 3175777.702 1710654.406 1877207.316 2142102.223 2606381.823 2568472.65 3063386.847 2132186.52 0 3270566.532 3086160.445 3194745.771 2034270.355 2643448.185 2284299.354 3202306.918 4329330.318 2927319.614 2311444.78 1283702.383 3893020.843 2236469.246 3599905.463 3972925.653 2658330.998 2852047.446 4796434.179 3498647.84 4235968.712 2345306.932 3309134.98 2438594.078 5343567.62 3072768.449 5493938.485 3509939.651 6154890.81 2969931.059 3730475.51 3007610.411 578344.5219 1787009.268 0 0 0 1054461.115 1420851.766 1528725.681 2879066.074 1713170.376 1884525.927 1411378.152 4344206.914 2979242.586 2137768.159 2346104.586 2241793.228 2186782.177 3817044.458 5551056.807 3063047.031 2778842.666 2815647.253 2566497.025 2405900.641 1530584.393 1757840.259 3354057.508 2678264.364 3417725.566 2003989.8 4791060.612 5051949.877 4966135.035 3839793.637 2430292.005 4864802.653 3944786.127 4452482.618 3230022.263 2980378.772 5124251.206 4417985.429 3130139.567 3091907.584 1076082.648 1106072.584 0 2528889.148 C06928 Cromolyn;Cromoglicic acid M+H Unique InChIKey=IMZMKUWMOSJXDT-UHFFFAOYSA-N 469.0753 62.1 3 469.3064_41.4 0 210228.7206 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4729040.78 0 0 0 0 0 4159113.18 0 0 0 0 0 0 0 0 0 0 0 0 0 732167.7269 836643.7617 819372.6213 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 637524.0677 1021179.572 803785.5797 467971.6426 433049.1913 517983.764 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1044221.492 801214.9281 1108966.806 0 249925.1589 239788.5755 0 0 0 0 0 0 0 0 4095941.642 6502004.516 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169048.6433 381409.8519 205588.6988 180432.3097 C08150;C08670;C10868;C15569;C16922 Medroxyprogesterone acetate;6-alpha-Methyl-17-alpha-acetoxyprogesterone;6-alpha-Methyl-17-alpha-hydroxyprogesterone acetate;Cassaine;Tigloidine;12alpha-Hydroxy-3-oxochola-46-dienoate;Bufalin M+2ACN+H;M+ACN+Na;2M+Na;M+2ACN+H;M+2ACN+H Multiple NA;NA;InChIKey=UVHGSMZRSVGWDJ-RUDMXATFNA-N;NA;NA 469.3064 41.4 4;4;4;4;4 469.328_14.5 21405826.73 22399699.64 18005705.86 12433910.96 187112.4308 168253.4167 133250.153 120857.0942 133466.0641 146677.9182 130294.8699 157081.0758 259898.1521 144944.2791 291364.1516 198377.5129 151715.5792 120850.3469 0 2585402.23 126820.8444 0 73203.84801 119999.8001 0 94599.68521 8938.941797 293416.2331 126711.6982 15168486.4 114971.7969 131298.486 0 148273.8346 130705.2597 5325829.227 160398.5921 57566.96305 89038.78377 124655.2508 166326.3572 58887.83094 69324.19548 0 170274.9373 57568.15374 17428943.29 17324283.83 17534880.76 21565743.59 22457989.07 20537262.78 2419012.684 2538741.617 375901.5543 296204.817 191027.5614 165364.4295 220352.511 415803.5425 174228.0694 286036.0308 292787.5627 1466441.273 184452.1734 222101.0091 265928.9497 494437.1089 235562.3417 209027.8722 339637.2833 247825.7671 3003672.598 2853854.941 230697.9262 270159.3123 256773.6778 157811.9205 231909.0968 235426.9585 286099.5979 172416.4895 224836.1713 279896.2307 332256.3892 987350.2064 285044.1909 326537.9431 246186.6108 214971.1482 240347.5006 365494.9983 2622922.823 2171217.669 16013320.12 18229295.76 20044466.79 24289066.95 23934152.76 25098426.19 793871.1183 729082.1741 903497.1842 612978.3371 476521.8887 631118.9719 853917.9944 1148325.661 1077470.967 773520.7534 690832.4564 716769.1519 905005.5339 795871.917 809241.7275 954429.71 721379.1215 787759.988 566656.2302 752750.2793 488695.6232 683013.0314 736615.3856 743057.2116 774219.8872 751170.4885 662831.1595 743787.7974 713109.0337 633423.0581 769598.6848 690077.1583 741953.6945 1022243.217 556000.2809 752884.1751 666231.1244 743727.5892 1019446.457 636784.8312 726732.7071 485053.0283 15453521.46 11542389.55 6680005.676 18832891.51 19920516.96 20707831.91 239059.6485 384226.5828 355832.9469 227776.3001 587491.282 214715.3185 385170.7137 248485.0445 8403388.548 9292235.439 536200.5792 256502.9581 327012.3305 286701.8843 1668953.364 224814.9042 891738.5778 252522.795 605141.4517 242721.3758 204472.3325 461982.1214 153988.9903 0 180087.8428 140900.7305 224274.4537 272238.3456 234967.5309 1475689.178 254141.4944 156527.3838 91794.5615 218156.1677 132039.4641 151691.5548 148884.9251 0 261493.3639 20614794.67 8613139.6 0 14001755.88 C02943 3-Oxoglycyrrhetinate M+H Unique NA 469.328 14.5 3 469.346_26.6 0 0 0 0 0 0 2015708.673 2046797.25 2839340.177 1865274.656 2474089.094 2719259.156 5563515.546 3193120.104 3672794.326 2593782.479 1766472.234 2823640.074 4846698.031 2835712.106 2578025.371 2060638.135 0 4380748.573 0 0 1464392.308 6291737.498 1010466.745 7828511.153 5152360.845 1468597.188 0 1793352.975 1831745.408 9432662.533 2188870.491 1042098.35 1564106.393 2961528.282 2989980.68 2774741.776 1886382.238 1342420.823 0 0 0 0 0 0 0 0 0 0 5075285.32 2230423.094 0 949235.942 4548162.422 2212092.451 4349767.805 2726771.484 4858146.473 1550132.239 2360625.267 6498908.915 2305814.921 2247355.78 4203432.439 2158888.009 8130010.225 4608556.689 0 0 1557275.597 3985302.301 3913658.793 2048213.081 766968.9163 398961.3921 3931263.764 4304664.728 3594295.377 4710727.541 2994875.471 1952577.895 2812341.509 1780030.002 2150271.226 859428.5444 1303505.782 4345692.571 0 0 0 0 0 0 0 0 0 0 3329203.432 5454721.049 753736.8553 1230361.628 3740009.467 6166182.889 9474127.317 3405095.148 2683538.667 2189424.093 1837166.86 3531984.122 4608887.536 2765987.834 1891916.447 2115165.063 3942885.115 3044677.451 0 0 3509933.363 1711413.822 2735809.55 1717035.936 2261506.208 2229783.074 4509564.31 2402071.525 520878.1811 1115977.748 5934898.145 5219277.734 1846597.388 1427511.598 2113665.318 2926246.278 3475057.323 2767665.032 0 0 0 0 0 0 0 0 0 0 2665055.905 1986110.611 1538236.347 1917335.32 2625294.857 1754971.008 6117560.398 6718831.938 2756411.69 1807327.978 2189543.485 1884352.236 3540587.343 11533226.47 9551957.649 2366568.043 2931060.25 0 0 2661174.038 2013570.557 3005560.714 2399637.713 2601518.422 2232916.955 3181787.397 2246869.593 4004049.123 2499974.189 2613527.221 2402257.78 3164621.564 2439033.625 2354616.774 1498954.528 0 0 0 0 0 0 C14663;C16967;C16990;C19901 Testosterone isocaproate;17beta-Hydroxyandrost-4-ene-3-one 4-methylvalerate;Glutinone;Alnusenone;Lupenone;Luffariellolide M+2ACN+H;M+2Na-H;M+2Na-H;M+2ACN+H Multiple NA;NA;NA;NA 469.346 26.6 4;4;4;4 469.3535_27 0 0 0 0 1428248.132 1553236.623 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1551842.704 1557984.932 0 0 0 0 0 0 595067.4923 0 1165620.281 0 0 0 0 0 0 0 0 0 1274080.233 1650191.743 0 0 0 0 0 0 1484288.436 1376331.668 0 0 0 0 1500986.17 0 0 0 0 0 0 0 0 0 0 0 0 0 2232206.003 1906907.161 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1676745.259 1414855.302 0 0 0 0 0 0 1709240.467 1615840.906 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1972029.74 1881050.391 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1277626.024 1042284.45 0 0 0 0 0 0 1499715.443 1535503.139 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1403961.081 1514163.569 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1353863.724 1505261.796 0 0 0 0 C16260 Scymnol;5beta-Scymnol;5beta-Cholestane-3alpha7alpha12alpha242627-hexol M+H Unique NA 469.3535 27 3 469.8179_71 0 0 0 0 221280.0116 0 458580.079 0 0 0 0 0 0 0 0 0 0 332553.3088 0 0 0 0 0 0 314137.0106 218586.4753 0 0 0 1098021.178 0 0 390227.8265 0 0 0 0 0 0 0 0 0 0 0 299552.7359 1268760.266 0 0 2898615.909 0 2655776.374 4945635.289 968712.935 298439.3643 0 0 495782.9535 0 0 0 0 0 0 532016.992 0 0 0 0 0 0 0 0 342761.6136 332979.5283 0 590213.0329 514844.4248 487926.0734 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166192.9444 640351.1139 292206.9594 133752.0174 0 1391977.317 2100117.261 0 239979.0765 213330.9033 0 0 0 0 0 0 0 0 415850.6583 0 0 0 0 284907.0635 0 0 0 0 195794.7125 974113.2802 0 425140.8875 0 0 388220.5158 0 0 0 0 0 0 0 0 0 363113.2383 0 0 0 554890.2588 0 1047985.979 1806607.115 3530640.466 1751981.94 0 1881922.88 193504.1242 215509.6989 0 0 0 0 0 0 398357.5585 359926.0517 0 0 0 0 0 0 0 0 0 139826.2889 354083.1337 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193565.0932 390723.3906 0 419877.0114 0 2354332.139 C14176 Chlordane;1245671010-Octachloro-4789-tetrahydro-47-methyleneindane M+ACN+Na Unique NA 469.8179 71 4 469.833_26.9 0 0 0 0 0 0 4679746.323 8857590.492 9820110.099 8512474.254 8694601.588 10046523.76 14491025.34 10472211.77 8953370.271 9052818.584 7726987.801 8416174.044 12609382.68 9635521.966 8414310.23 8164620.548 0 13618658.81 0 0 7764082.441 18692647.83 4537815.734 8013387.004 15464443.1 8566498.01 0 10481375.39 9433843.552 9466807.314 10020886.32 6027949.259 5785556.355 10108344.24 10761682.86 8210892.905 7235615.017 8244747.778 0 0 0 0 0 0 0 0 0 0 14526362.78 7564028.922 0 8975459.724 11358416.53 8787545.909 8661182.132 7792762.817 9945441.4 4446515.038 7789766.28 13752140.52 10659708.62 6566851.03 11931824.28 5557388.002 20595743.49 11840736.83 0 0 7845871.381 11827530.45 9732438.071 6285318.442 7835290.538 4251744.695 8841669.928 7186442.563 12742015.88 9059433.128 10643625.05 9381335.225 7748240.615 7626020.738 8708513.693 7889451.825 6942522.051 8343227.961 0 0 0 0 0 0 0 0 0 0 8890821.637 12055036.74 6261333.297 6990733.542 13054425.87 18258231.26 18271536.39 10758200.3 7566183.697 5459305.811 7998680.15 10019504.85 10347921.98 6844782.87 8296311.979 13496037.86 8243365.304 8230576.692 0 0 8626184.502 8888064.578 9086879.531 7087854.778 6678697.43 8703193.127 10171306.13 9140274.176 7118659.474 8109242.221 12927158.39 15160793.13 7885009.983 5577685.896 8467902.19 8579958.418 11057777.37 10764575.74 0 0 0 0 0 0 0 0 0 0 10947199.8 7088647.567 6082796.808 6665263.575 9825148.088 5627705.615 5515199.872 7223259.159 12566665.55 6908094.436 9465145.668 8108120.502 0 6063599.53 13636626.17 9973563.388 13163104.26 0 0 11072672.14 8529654.99 14159259.24 8105896.54 8764790.985 9376160.309 12630513.29 8006080.354 19388616.46 10190333.92 11028443.07 10113098.03 12848319.42 8656355.995 6798826.681 4825044.049 0 0 0 0 0 0 - - - - - 469.833 26.9 4 469.924_11.2 107333.4935 112260.0662 125565.4489 144367.4514 181015.0115 188893.5611 236093.9701 229576.9955 258730.9347 220122.3687 234304.8598 339356.228 268185.1942 234227.7272 238111.1726 241368.3744 228406.4157 225178.9651 300824.4274 211468.085 245481.7486 222535.1515 242322.6155 285935.2542 269599.6601 210665.5381 316587.7706 332743.2049 249283.2865 220962.38 259025.1406 285508.8208 257685.9709 271727.4195 346718.7234 196462.8455 338192.6269 331138.2948 338609.5105 340705.3149 311676.6244 312418.1998 296588.0082 304742.7662 334520.0107 368286.1152 302747.9688 272515.6417 228676.7472 151049.5886 196851.6377 215724.1878 296676.2101 292759.9505 295702.9854 277708.5485 345601.9226 304798.2355 326846.1762 387627.4594 338801.4471 389017.84 377155.5948 244178.3916 188135.9995 195659.8233 268015.0969 304932.5597 258740.4698 234854.9573 262053.9391 229856.1782 320956.3521 363004.8324 337758.9746 299444.8738 240527.4432 165559.5222 232829.2482 186095.2728 187958.2911 152037.8309 269968.638 300416.0128 282379.8603 265188.6571 247802.6421 315721.0455 302010.3826 319827.5282 330611.8425 298446.6198 253128.8886 251968.7781 195292.7261 212385.2719 220027.1509 236113.9672 234676.6133 237126.2061 318302.8602 344597.3839 333277.0589 310795.8798 297693.4559 310497.6648 369814.9498 319296.4871 354155.0681 175852.5463 223431.5823 215365.3959 237981.935 222824.5773 279578.4825 265078.0437 287953.0358 315681.9524 237300.0591 320416.591 399207.5253 402652.86 326162.6225 359605.8456 262902.3434 207677.7946 270559.7002 199307.4713 94919.5402 163559.3214 147555.9637 210900.6313 202098.4251 206811.4907 237955.709 275463.9618 322932.5948 263473.1818 251772.5798 176060.2393 323452.8847 300226.8027 229301.5528 208448.0775 202292.5821 262650.5347 271473.4565 272729.9297 327281.4799 353154.7953 323357.6759 346921.2067 362770.5768 376900.5504 338803.7137 312182.6345 330061.5504 316182.5953 305435.7349 317217.2702 339274.9199 333480.7863 252166.8871 240666.2809 235962.732 319435.4826 340562.6841 335446.5997 357369.882 268351.8305 161587.3899 0 0 157210.0961 159637.6823 0 0 0 166352.1405 0 161035.1952 167636.4534 160532.0077 156797.1004 157983.859 171853.7259 195331.5514 147320.9782 158897.5112 155616.439 180322.4378 - - - - - 469.924 11.2 4 469.9934_72.2 0 0 0 0 4969678.138 4554961.684 691306.9035 486264.5743 1026060.853 835581.9877 681301.1758 5026005.165 4562155.213 711424.8192 1168740.061 793637.391 1338094.266 667014.9202 1303468.688 306519.6869 1210984.238 748887.2819 1007751.22 2089837.109 4970520.563 3730812.448 1836764.716 1639321.185 1195497.089 2635320.272 2159394.274 2261636.816 2030086.123 1247978.172 1169651.66 2442528.338 3110067.749 1741223.26 1017905.066 2324644.1 1302387.627 2019436.49 1008840.51 2043600.927 1677962.94 2405201.393 0 0 0 750637.7525 0 0 344797.3246 461020.7667 1156529.508 313490.8667 708058.4352 902764.6898 1610234.677 2436086.154 1103874.683 1929261.028 3488622.604 1450019.034 665251.3214 743133.1873 518133.4082 2008856.705 2433710.53 2758597.36 756291.7836 5557725.465 600885.0768 538399.3455 5864651.122 1154432.327 1922340.376 744466.3531 1527344.922 3942298.248 1468051.521 1528211.594 2319309.914 4527123.34 435985.4117 3463024.004 2482448.982 2476189.689 1116315.141 3058356.626 1044193.823 2947716.582 2591205.333 2516360.905 0 0 0 0 0 0 836202.4714 954682.2986 1584757.211 1507215.614 2318573.301 751008.2522 1769814.88 982152.4669 1057090.381 9533323.247 2624811.553 768456.5878 3210515.833 1419163.652 1631016.876 1043232.875 1558169.916 2158726.05 1417787.061 1529795.847 803406.2602 835259.396 980734.9732 1718063.832 2662105.952 1891654.233 1183588.942 1355644.613 2472759.796 2244216.672 2006267.566 1602236.944 4007125.652 1405395.73 2108107.902 1509935.382 1737093.273 1411221.54 813937.3651 1498819.535 2191492.016 2105507.964 0 0 0 0 0 0 250891.4281 237662.2977 1412809.455 84439.17969 883170.3168 1219478.386 2218966.425 1637357.024 2127643.211 773905.6987 1229619.364 3251076.879 2691859.098 2541533.93 2183856.58 1093826.744 676321.1151 3700161.978 637126.6661 402417.7791 222097.3717 3050381.265 2079042.178 670646.2044 0 3152329.417 2654627.964 5291548.859 2851368.946 512962.3033 1209139.81 2328854.486 1771449.971 3095028.193 1482310.073 880919.5841 4522440.217 2596169.674 3409329.803 0 0 0 0 - - - - - 469.9934 72.2 4 470.1766_46.1 0 0 0 0 0 0 0 0 0 901504.5357 921768.5161 867847.8318 1050959.411 722441.0838 723629.0494 859551.7497 2423663.591 1007096.347 332129.3555 0 616696.2547 0 0 0 0 0 319849.4331 465968.105 1639538.813 0 0 1167341.544 895057.6223 0 3732835.442 0 3413483.516 0 0 1227862.037 0 0 0 0 0 277023.2723 0 0 1212899.659 0 0 0 0 0 0 0 0 0 0 5448412.267 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4086507.805 0 0 0 1078429.099 0 1680272.947 0 0 0 0 0 578937.2544 0 0 0 171294.2908 0 0 0 0 0 0 148613.5265 0 4864074.468 0 0 0 0 0 1519100.856 0 0 128871.0397 0 0 87530.25319 120835.2824 0 0 0 0 0 142658.529 1059444.25 667625.8765 0 0 3982873.058 930395.1381 312848.5497 2899982.951 170284.3241 0 0 0 340401.621 1066017.174 0 0 82785.36214 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 890142.7294 1517229.156 778600.0761 0 0 0 0 0 0 0 1230494.848 827559.9591 0 0 417421.121 0 2516348.834 3399880.249 0 0 1654504.208 0 1758507.804 0 0 459312.4018 0 137855.422 0 0 0 0 C05773;C08053;C10730;C11545;C11743;C12404;C15181;C18683;C19432 Cobyrinate;Cobyrinic acid;Cob(II)yrinate;Cob(II)yrinic acid;Lomefloxacin hydrochloride;beta-Peltatin A methyl ether;Cobalt-precorrin 8;Cobalt-precorrin-8;SB 243213;Urdamycinone B;Wortmannin;Landomycin H;Hycanthone mesylate M+2H;M+2ACN+H;M+ACN+H;M+2H;M+ACN+H;M+NH4;M+ACN+H;M+NH4;M+NH4 Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA 470.1766 46.1 4;4;4;4;4;4;4;4;4 470.3146_41.2 1787306.724 2152292.09 1923280.305 2558875.863 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4918039.819 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3415321.093 1486792.681 2520936.807 2984187.54 2332421.628 2376781.556 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2278605.68 1730580.226 2546190.068 5066144.498 1906323.406 1857639.299 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3056821.52 1600134.816 1835290.669 1888143.243 2013504.411 1888630.757 0 0 0 0 0 0 0 0 0 6011957.34 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2425041.674 1708262.207 1823648.078 1636948.934 C08007 Buprenorphine M_[+3] Unique InChIKey=RMRJXGBAOAMLHD-IHFGGWKQSA-N 470.3146 41.2 2 470.3333_26.4 0 3237018.399 0 0 960520.0949 949441.0129 2645170.716 4152776.281 4149147.058 2902928.86 4537945.222 4426483.628 6813993.125 4248099.495 3417210.844 3606884.191 3662055.225 2990313.437 5270469.923 3893201.935 4239331.866 3805633.831 1054052.183 6966514.647 0 967350.153 4448259.434 7166812.084 2895349.861 18300632.46 5806899.83 3150895.674 946133.993 3578042.296 6232616.259 23726534.49 4736683.325 2981151.796 3414943.419 4255182.771 4743116.781 4251352.834 3723617.099 3698158.036 0 926034.4172 0 0 2988942.576 0 0 0 0 0 7780331.717 3630093.609 0 6108014.111 0 4118821.778 6333000.856 4339817.27 8396387.37 0 3404317.663 8093064.804 7864625.804 3671106.094 9779535.453 3476417.069 14047240.7 7833323.283 0 0 4439094.193 9184848.108 7669630.682 2936449.413 7375050.542 4402938.687 5734623.698 4639388.805 7607440.869 9181016.226 7403636.776 5075606.514 4214248.519 6077168.741 4492345.277 5024001.04 4095257.217 6445508.535 0 0 1604406.068 0 0 0 1039241.122 0 0 0 5060733.146 6695339.182 2544021.434 6759856.406 7858797.844 13339613.89 15642019.31 0 5358741.533 4869100.359 7141421.634 0 8670163.774 3835433.573 6475170.422 10122353.01 8302296.729 3962328.997 0 0 4325085.407 5814901.604 5392888.916 2592580.987 2752454.072 5720617.921 6109676.134 4890927.692 3242569.104 0 8839048.163 10944310.39 0 2422179.611 4273496.147 3572918.722 7316253.505 7138098.763 0 0 0 0 0 2011004.834 0 0 359282.4559 385357.9564 6449669.726 3392865.111 2540279.722 2420604.625 4445113.823 2204417.005 18432574.62 19496430.78 5972465.671 3545960.799 6791961.747 4144984.702 374997.7162 2048170.432 7450987.353 5518270.075 6875963.481 350881.8867 359739.1469 6472782.815 3603525.921 5652638.039 4725209.338 5889625.742 5645574.033 0 4990687.489 8636062.45 0 4804283.051 4460576.56 4927770.034 5343258.169 3431190.252 2092463.803 0 0 0 0 0 0 C12160 Myxalamid C M+2ACN+H Unique NA 470.3333 26.4 4 470.3502_25.8 0 0 0 0 0 0 13083452.12 21210698.11 25207513.67 20379681.35 21841086.26 25790382.58 37022181.2 29037387.52 26360385.64 22230790.59 20906521.92 23415118.38 33223145.04 23463748.44 21086157.19 22165766.13 1253417.514 32989326.37 0 0 19225940.37 41692871.95 14375692.56 0 33072412.22 16901290.97 0 21422648.38 22086380.75 0 24001902.74 16335540.38 15155655.11 24659406.96 24328377.67 20644086.07 18564769.69 18454290.07 0 0 0 0 0 0 0 0 0 0 34588126.89 18344250.24 0 17767828.19 25852185.78 22142124.74 24490544.04 20890114.93 30043201.92 9258167.41 21629604.74 34842162.28 25744151.9 19640534.05 28299948.31 13486603.85 45122829.39 29800864.12 0 0 20670682.08 26716258.33 28668914.39 17161395.78 21636103.4 16028989.64 23696233.98 15539573.48 33907155.3 20477717.77 28376360.18 21458585.15 22353388.23 17372685.3 22157617.42 18204370.6 19235395.74 22667187.58 0 0 0 0 0 0 0 0 0 0 21773543.16 29883152.95 16373359.91 13735746.32 30832646.42 39995927.92 48441281.04 24752493.78 20004555.24 15580753.47 24315937.61 24643935.26 27822585.98 20385061.47 19353168.21 29361483.57 26656138.79 25170717.43 0 0 20766127.54 20542512.53 21808052.34 21296378.28 20395335.9 20488752.99 24325001.51 17806865.82 19827056.29 20621428.23 34875835.22 35475998.89 17335185.01 18175704.7 19928541.18 21553926.15 22817695.29 26158455.15 0 0 0 0 0 0 0 0 0 0 25795766.59 19692126.08 16880223.51 18852427.61 24970147.3 15615404.67 0 0 27901546.12 18133698.67 22415391.2 21050328.49 0 16626838.84 30410057.84 26674411.28 31324927.61 0 3611307.664 25058776.2 20884239.22 37104162.36 21579774.43 24612020.74 24469849.56 27110298.23 22284181.91 47066214.36 16210624.46 30039565.17 27605724.44 31516635.33 20221406.82 18719886.49 12461357.85 0 3350496.363 0 0 0 0 - - - - - 470.3502 25.8 4 470.3687_26.6 0 0 0 0 0 0 8988533.625 18164990.65 18875719.84 14268675.53 21292557.62 23973700.51 32594303.54 19676349.38 21928141.84 18686106.66 18082956.74 21091967.78 31526181.61 18868026.6 18814322.07 17843697.95 0 32550514.74 0 0 22742462.09 43277158.81 12840820.89 0 29060163.22 18915734.03 0 16770033.44 21324613.34 0 23648236.67 14021873.89 16105061.53 24927507.24 22358725.66 18035201.05 17146120.78 15367837.9 0 0 0 0 0 0 0 0 0 0 27134406.31 13767690.85 0 20132646.65 21390214.15 15869459.13 19577330.16 15861277.68 22512588.03 9883649.173 17926272.84 31628912.24 23503139.17 15184862.68 29507617.64 14175452.66 47772221.39 25405169.48 0 0 22285035.63 30554347.6 27047635.35 16331799.38 21330818.82 15228163.77 18682001.02 16967290.45 30373765.1 17994005.34 20625685.69 19743166.77 16268579.53 20069447.5 17903456.66 15411814.71 12134127.87 21413893.52 0 0 0 0 0 0 0 0 0 0 20087412.61 25182001.19 15179032.02 13711419.43 26447728.49 42238836.83 45405364.09 21871056.05 17564168.26 11686892.65 20080678.96 25666623.94 28071454.41 19173074.71 17107884.9 28814701.65 19210229.45 21471781.15 0 0 18474836.46 19230286.17 19951309.55 14049701.42 15522344.67 17757800.45 22960588.6 17036091.07 16352551.47 16307050.72 30247418.55 31727791.65 15660905.57 13528616.75 16618285.74 18149916.2 22549880.37 26043062.06 0 0 0 0 0 0 0 0 0 0 21302997.66 18531026.43 11634702.14 14439599.19 21790298.86 11809031.47 0 0 28899501.82 15584849.09 19210177.2 17951652.8 0 15883517.73 31683407.92 23620872.96 31343517.12 0 0 23265057.91 16525427.73 30773856.16 19391682.25 24245243.12 21013615.05 28673039.68 19770009.99 43817630.78 16323054.72 25442069.76 22036703.49 26938817.16 19038908.42 19096989.32 11926638.99 0 0 0 0 0 0 - - - - - 470.3687 26.6 4 470.5781_52.5 1005006.936 4972449.802 3476890.369 1785125.362 1804964.782 1649583.03 0 604806.1976 596847.829 2046133.388 1704675.923 1160811.54 1173554.699 1057320.305 546773.7533 2455340.512 747876.3913 120452.0542 1414092.672 482543.6092 1085996.97 2474951.737 419222.5971 806172.7536 2163413.247 2030322.728 328718.9372 742403.008 1683774.999 0 938933.7396 1072877.253 838035.3903 1587668.366 1131771.441 0 731392.0845 1628645.653 465578.1258 944259.4893 1451104.262 2323120.849 2489210.967 1907358.424 1797781.035 1480021.88 3980658.892 2817036.919 5442014.692 7780378.998 4176907.145 2638329.295 619523.6679 645627.3016 910901.062 898412.9113 1018543.132 868040.2214 768355.0984 994879.5845 614460.7677 883671.442 1808786.642 885827.8437 1048454.121 1187436.368 4261182.139 2154578.183 1025139.205 1015133.877 885632.3273 987505.1481 412294.7375 388217.2735 1088133.529 1845008.336 1165823.555 1967922.227 888203.9912 1023417.583 1397798.946 1750526.778 0 1571267.805 1870564.12 1836681.557 1365702.952 1472157.117 1130486.901 1629677.083 989182.013 976019.1455 1586907.102 1375916.583 1411919.205 3909472.271 9164648.937 10033086.78 1224243.387 1573662.253 240153.4005 97410.91253 2427317.057 694672.729 1372351.833 457897.0687 1635929.861 1702715.984 1057921.398 541771.3172 1784954.704 238037.3417 2114014.194 991540.7772 610845.6912 1472561.97 919944.6456 1438686.614 1415875.806 1212293.394 148851.0059 54881.10766 769729.9351 2879077.007 1759767.688 1936760.475 824493.1928 1840630.833 3051460.774 2626259.497 1831397.122 1429687.977 1953929.113 697084.1976 1894293.944 1258123.052 1259660.436 1785645.039 2814366.196 1725777.146 1280447.257 1219537.986 1022380.15 873433.6647 9293546.747 8381698.205 1448252.294 1612618.337 1227183.484 634299.5584 1296940.111 1104620.961 927496.2886 623344.7214 1124337.074 1266011.745 0 0 906870.4458 835378.9045 1556964.135 2435925.78 2434252.721 977438.6172 0 1279543.699 672223.2231 396551.2069 371067.7122 1404816.772 1615222.464 1153358.6 513728.2838 923478.1375 1560082.55 1714382.957 1125129.306 623653.8619 1430775.119 2879190.569 1121593.3 2507135.867 4209458.707 1188807.385 1704569.333 1069996.685 1060157.671 2133632.837 1327988.134 8472698.416 2610691.314 - - - - - 470.5781 52.5 4 470.8091_67.5 9681025.194 9757564.43 8943279.668 9183738.344 17657998.57 16471255.41 26987908.82 16120494.08 15961066.51 22642140.54 24653765.97 23504994.7 18363979.28 16642077.22 23864686.63 26822285.45 15460335.4 27583388.18 19209544.83 24708163.39 21982812.41 17439020.55 12056962.92 24007027.51 16919890.42 15917710.69 23686934.43 22539653.25 27163066.64 22021066.73 15498408.08 26306504.58 18652569.37 28093197.07 8285967.856 20444622.93 14610362.04 24406123.78 25670813.51 14499035.93 19231109.22 10926441.88 23671662.46 26712441.39 18612265.88 18509491.01 6801660.204 5624859.184 7675775.915 6991543.977 6237530.82 7035583.309 18763311.2 19340608.99 25453601.57 25011029.09 24263242.78 26265362.12 18756354.25 13504967.99 30467948.76 28285805.78 27185173.12 22064852.95 26651059.62 24205593.98 23044280.18 7712809.835 21855434 20149765.33 19898209.35 17179441.66 17732347.63 17177666.46 23576083.68 17239640.73 27355467.88 15027151.9 22328524.08 887271.1496 20313580.26 28191512.67 27510334.88 15959627.11 18906258.36 14834501.87 25221270.85 25954139.08 24376778.82 24322413.81 17135460.62 15905592.27 16848356.58 16701859.01 5633066.802 7268863.944 4930901.261 5407285.539 6524841.991 3859767.942 18306603.57 17382864.53 26289699.82 17927707.85 9845567.288 26202323.23 24634611.62 20588306.93 19678781.93 6498713.868 28348337.23 24311305.04 28838602.06 20687233.39 16229911.97 17275837.67 27342021.7 24898448.55 17603886.9 29181453.32 17769329.82 18142462.88 25908406.3 18431411.79 16259381.06 21848793.28 26415811.55 25188003.2 23700719.87 6680461.879 25269450.85 17807480.83 24023549.22 24332652.09 8241367.56 24037754.22 24234396.93 22824438.24 15268329.62 23106280.93 18527263.66 18326612.24 5677287.446 7792007.691 7505219.258 7825880.116 7568407.285 7767087.126 20680689.74 17996376.29 28997054.55 23186689.79 23668615.06 25201739.12 18138283.95 26995826.54 19940729.35 21879688.64 25245199.09 23293051.15 22499905.48 23134413.14 21323562.17 25115039.15 21525137.45 22954154.92 25275503.21 19883436.46 17757871.78 26763030.12 27433847.13 24575298.1 23659979.54 21964973.69 26235535.29 11717221.31 18382978.26 25890749.8 0 23613518.55 23231464.3 25196324.97 29785236.39 19211663.64 24122271.42 18782338.96 18564880.76 4020289.08 2095744.183 3495646.899 10051417 - - - - - 470.8091 67.5 4 470.8243_28.1 0 0 0 0 0 0 0 0 1550996.778 1638214.006 0 2348723.302 1843187.543 1341595.1 1777982.177 892725.0886 0 0 0 0 2270416.796 0 0 2959777.215 0 0 1431509.56 3344408.787 0 25292384.85 1589870.72 1841079.178 1333967.665 1819629.567 0 23036129.33 2768772.44 0 1076645.523 2933430.265 0 0 1992722.364 0 0 0 0 0 0 0 0 0 0 0 7425205.872 2717601.441 0 7964270.931 0 3444744.927 0 0 0 0 0 4416997.163 3782795.508 0 2359612.434 3003387.805 0 10521029.41 0 0 5857698.685 0 5199604.242 0 1064603.395 0 0 0 6779273.576 0 0 0 1536659.763 2561323.305 230473.6574 4637795.044 0 3280998.12 0 0 0 0 0 0 0 0 0 0 0 0 0 3224591.631 1924543.014 8087269.397 13100255.14 0 0 0 0 6561422.975 0 0 4777260.664 12382516.12 0 3788328.987 0 0 11894361.2 3060963.175 4001128.412 0 0 5512973.526 2541098.213 0 0 0 8054649.036 3634177.212 0 0 2048707.688 2417000.197 6069981.95 7259865.674 0 0 0 0 0 0 0 0 0 0 2923530.993 799213.7424 0 0 0 459414.1812 19040389.09 28274587.69 3693313.605 2717583.629 1946101.614 819157.5025 0 0 0 0 1957606.087 0 0 2720021.369 0 0 1877200.298 2725768.257 2339874.203 0 0 2811939.181 0 1871085.028 1397051.36 2831712.434 2217296.987 0 0 0 0 0 0 0 0 - - - - - 470.8243 28.1 4 470.8366_28.4 0 0 0 0 0 0 0 0 0 0 0 0 4213549.337 0 1480775.313 0 1848855.85 0 0 0 0 0 0 0 0 0 0 4011390.384 0 5012868.232 0 0 0 0 0 0 4460468.217 0 1002946.449 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1519782.381 0 0 0 0 0 0 0 0 0 0 0 0 3012867.326 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1592619.514 0 0 0 0 0 0 0 0 0 0 2347474.414 0 0 0 0 3013758.067 0 0 0 1870981.395 637715.1249 1877735.819 0 0 0 0 1300220.227 0 0 0 0 3404829.156 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1289217.935 0 0 0 0 5553937.174 6336073.006 0 0 0 715584.151 0 0 0 0 3750901.46 0 0 1572347.248 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C19003 Leptophos M+2Na-H Unique NA 470.8366 28.4 4 470.8518_26.6 0 0 0 0 0 0 7239091.673 10741408.78 14833369.42 10841650.49 11567592.67 12042878.22 18405567.2 13386574.51 11472741.11 8195352.599 11574468.02 10421337.39 16527218.74 11805675.67 11851666.91 9598306.71 0 16502081.62 0 0 10139802.47 17445701.01 8056870.052 0 13792980.47 10853963.96 3153891.519 9946052.852 9975088.823 0 9447396.49 7044705.878 8065074.196 17139543.86 12522032.89 9772439.423 9765994.155 9166101.442 0 0 0 0 0 0 0 0 0 0 14953428.72 8924906.962 0 9759473.349 13521292.98 9701332.727 11113026.47 10213271.39 13790713.98 8504259.764 11048293.65 16264971.63 11182469.61 8348106.293 14849502.93 6993965.621 23246147.13 13887281.57 0 0 9894997.473 13252683.94 13990984.59 7668940.829 12873453.4 14020017.85 11351325.72 9296802.485 14957245.91 12388084.36 14320228.12 14787959.17 9308558.387 8467733.117 9571917.598 7182092.356 8631373.358 11717229.43 0 0 0 0 0 0 0 0 0 0 11545243.44 13625461.14 7512293.241 6810063.975 13480627.29 19433842.45 23064932.76 13089174.25 14686677.21 8071313.796 10776532.38 11686197.34 14499346.13 10871394.48 9056892.126 14571003.04 16156321.73 11644053.83 0 0 10713460.63 10673261.49 11384342.44 7498833.001 8756318.068 10621933.08 11586614.73 11593829.56 9635182.271 9703741.86 15310608.78 17418953.27 11146557.34 9551137.696 9652357.476 8634503.598 10605517.73 11944463.23 0 0 0 0 0 0 0 0 0 0 10505794.47 8997273.609 8032450.471 8378439.955 12525440.58 7581190.873 0 0 14213096.87 9379574.161 8950914.42 11127569.79 0 8594616.359 19359585.52 13559902.04 14489122.52 0 0 13257087.72 10866540.1 18112771.09 9709995.012 11550553.48 10739072.56 14131473.25 10594125.5 21792516.46 9017033.318 13947752.8 14463329.3 16329986.13 8782402.603 9156179.886 6145290.738 0 0 0 0 0 0 - - - - - 470.8518 26.6 4 470.9143_69.9 323006.084 0 0 0 2166920.985 2175696.981 0 325990.3693 581091.5479 914669.6355 914094.9423 524243.9634 188151.3108 923451.8771 305513.4872 925850.0418 520061.9245 256754.1276 494677.4951 0 787092.9359 1318421.944 851269.6188 656719.0419 2896355.562 4382922.933 379060.5256 612194.6061 911138.6941 568409.4982 613414.683 648524.5153 646406.8541 437061.3498 805613.6023 1003668.147 0 788852.0949 365526.2026 598799.1397 922626.9765 1324614.279 1094050.04 1075824.627 3391355.723 2567738.438 0 0 0 0 0 0 811482.1319 815627.2398 710257.0874 0 607223.4403 0 0 0 0 0 0 0 0 0 0 911376.0804 0 1105943.535 613353.0657 6607951.912 725024.8214 735807.7713 0 0 0 0 0 0 597006.1905 776584.1669 0 0 855831.9507 0 749955.4715 0 816360.1931 1171564.907 0 909958.2078 1742274.28 1734649.612 698620.5476 0 0 0 0 0 530495.8953 546537.984 0 0 0 615070.2612 373339.514 0 984989.5179 3776650.393 0 0 3291159.697 927615.7948 0 0 0 1025033.864 0 0 446672.5618 500959.8472 870137.6476 483193.1656 0 889032.0178 591580.0924 1006862.026 1381119.669 0 1549528.768 0 581271.5228 366700.6064 2154890.301 0 589293.4792 810510.8272 0 1154080.11 1936489.666 1827193.247 0 0 0 0 0 0 84196.80972 99721.89767 1001929.891 0 0 0 1063718.112 1079711.809 0 0 140919.4195 249970.0053 4370808.241 3397742.462 1455739.709 977193.4355 0 918681.5524 704830.3183 71513.55744 123321.8669 1693002.393 1266182.78 1282418.947 0 957701.1879 1667828.128 1455161.544 2961893.591 0 0 1160419.901 1319075.278 635118.9403 868823.9559 1259586.901 1773984.994 1076998.753 1192941.018 0 0 0 0 C18303;C18308 35-Dichloro-2-methylmuconate;35-Dichloro-2-methylmuconolactone 2M+Na;2M+Na Multiple NA;NA 470.9143 69.9 4;4 470.9633_70.7 0 1131731.579 742306.495 820412.469 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 834907.8547 1120554.102 1272737.897 958377.6475 548251.8216 556221.7068 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248326.3359 0 1011616.552 1005392.023 794408.2962 685116.7538 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 700486.3067 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 426296.4239 558697.3021 962726.5591 716309.1425 690093.08 741419.498 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 554146.2465 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 554117.193 0 655341.0271 1472330.99 781081.234 1165838.548 - - - - - 470.9633 70.7 4 470.9921_67 5982543.932 0 2615220.349 1973276.355 12771065.74 10713043.55 6002872.079 5826222.183 7442389.409 7524719.64 7475228.446 5702754.791 5779007.382 7106323.976 6721797.088 8063592.124 7950979.599 6810579.922 6204212.336 6737861.13 7295647.381 10034623.51 7256158.179 6488733.278 10994720.42 10868111.66 7229812.065 6382011.583 8371692.244 7796229.473 8627820.765 7359596.051 7573221.682 7265575.551 8583729.856 6934637.042 7956880.643 8935245.412 7140290.592 8416053.826 8430486.842 9019745.595 8606187.905 9524046.145 10943241.78 11287007.28 3318727.221 2757382.174 0 3072504.452 7564384.157 7542269.287 10404211.2 10557092.48 5952071.732 6248675.707 6752810.999 6061645.365 6316495.572 5845062.466 6435007.269 7363483.811 11159497.16 8512365.61 7749709.419 6882944.227 5656672.712 8819731.829 5401424.265 6236311.199 7899071.208 7917279.513 10212866.75 9711293.496 6778682.629 8336995.412 6855413.109 6773478.528 6656432.317 5676852.211 6048414.127 7671511.127 7608255.667 7185026.325 8298729.034 5237498.809 7714836.918 6702544.391 8923309.533 9104436.529 9107509.395 8569410.669 13756920.85 11959327.83 6555026.787 6540336.112 1540358.721 2935417.472 4813677.503 5282444.63 8924494.369 9552642.135 6336016.345 6867912.791 6443870.028 8531804.766 6507189.14 8062264.251 7034446.024 5697264.36 7063855.53 6662076.212 9164384.627 7196674.33 6591677.119 9250925.37 6221463.42 7576134.496 7586531.633 7284246.257 8678776.228 9307360.825 8202586.032 7156286.78 5912751.966 7628689.563 7246885.411 8763719.096 7970108.47 5947337.758 9430905.88 7452664.36 7616210.078 7611759.541 8641091.119 8501866.604 7733943.769 9651941.673 9042901.558 13430697.13 12232398.05 10515772.36 2774251.854 3016230.606 2062822.488 2207400.879 2994827.328 3277306.476 7136806.88 7624949.968 8547880.647 6514655.018 7194618.818 6417389.444 8490048.157 9058476.099 7250787.812 8698274.739 5892069.148 6038187.535 11591270.17 9153619.99 8598940.675 7649641.887 6568534.891 8667398.204 7873335.903 7694037.957 7224106.588 11079707.27 9928872.451 8508784.251 7314004.904 7034775.075 10003500.09 8765735.5 9505086.482 7238880.394 9009020.329 8211149.274 8616332.131 8680292.114 9082416.664 8244203.103 9368754.132 9698575.225 9911105.016 2891153.788 2997438.631 2617364.172 3529043.583 - - - - - 470.9921 67 4 471.0838_61.1 0 0 0 0 1271651.977 1745322.427 0 0 0 0 0 2196074.767 1375970.058 0 0 0 1827612.32 0 0 0 0 0 1231491.926 0 1540861.643 1804669.245 0 4448710.747 0 0 0 0 861950.5986 0 0 0 0 547039.2933 2008568.715 0 0 0 0 0 1181111.061 1529420.322 0 202700.386 0 0 2320948.43 675486.1387 3144122.804 3015580.866 965605.0413 365612.0438 621919.3712 850263.8065 789339.4244 0 721054.4303 873858.1711 0 0 668810.5507 0 0 809871.5634 0 0 1146853.869 1240437.595 2877877.431 2809911.369 625663.2238 0 1052822.919 2047882.392 1127941.368 691863.9701 0 753053.7291 1575040.701 0 820112.554 0 0 1664033.086 1394810.617 1898124.69 1850709.351 1290889.981 3080069.052 2521607.34 2879899.331 3006715.12 0 0 665396.125 531883.8656 2603965.599 2701605.391 0 600096.0277 1332961.916 703790.9731 0 1353304.12 0 0 1122191.172 0 0 0 515248.1506 1175057.35 981798.9965 2349528.041 0 0 2770195.551 2605049.252 1468618.11 1801423.201 0 0 0 1470342.246 0 0 931234.0638 1333921.518 1898254.186 1829689.871 469987.5446 1038337.73 1487745.418 2029842.074 0 2844066.89 3107117.715 2274984.531 586713.2945 617933.829 0 0 0 0 1783412.481 1846887.622 1212887.183 1435666.353 1455061.648 1400802.496 952464.4313 1641209.44 793012.8683 2090808.781 1201789.404 950893.6225 1170466.665 0 0 1317154.755 5031753.492 1736370.371 929873.1336 2054980.164 2161508.197 1801406.197 1835626.398 1079387.812 1796091.772 0 1652555.135 1503135.92 1991884.273 2072487.017 2741379.663 1296077.856 1013870.04 1589289.145 1612471.449 463453.4096 0 2276621.872 2435163.928 0 0 0 574112.4096 C02980;C10308;C18688 Hydroxyanthraquinone;1-Hydroxyanthraquinone;Cassiamin C;Mevinphos 2M+Na;M+H-2H2O;2M+Na Multiple NA;NA;NA 471.0838 61.1 4;4;4 471.1769_87.8 0 0 0 0 0 0 0 0 0 172059.5617 121258.8203 512005.9562 1287779.253 0 0 0 0 0 0 0 1909232.722 156965.2064 56734.24939 0 0 0 0 0 86229.01528 0 0 0 50118.68211 0 0 0 106149.8746 0 0 0 0 119829.8124 112184.9639 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1178197.288 0 0 0 487070.2945 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128250.5123 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 109461.2959 0 0 0 0 0 0 240934.808 285344.03 0 0 0 0 0 0 145065.9766 200423.5325 0 366258.8252 184587.3439 0 0 0 0 171304.1072 200304.4546 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312640.1727 0 0 0 0 224137.5861 0 0 0 0 84081.75832 0 0 0 0 271688.5202 0 0 288749.0265 169794.9753 398306.9244 0 0 0 202280.9905 0 0 194967.5472 674363.7573 192950.6631 0 0 0 0 0 0 C00982;C07168;C09829;C10491;C20500;C20501 Renilla luciferin;Trifluoperazine;Piperaduncin B;Lonchocarpenin;(1S5S)-5-Hydroxyaverantin;(1S5S)-Hydroxyaverantin;(1S5R)-5-Hydroxyaverantin;(1S5R)-Hydroxyaverantin M+ACN+Na;M+ACN+Na;M+H-2H2O;M+Na;M+2ACN+H;M+2ACN+H Multiple NA;InChIKey=ZEWQUBUPAILYHI-UHFFFAOYSA-N;NA;NA;NA;NA 471.1769 87.8 4;4;4;4;4;4 471.3399_27.1 0 0 0 0 0 0 9956237.163 14607727.76 15737857.12 14286079.05 15797921.63 18152121.53 20301572.11 16495361.16 15681208.13 12235107.28 12312388.49 15338532.2 19540721.32 16152726.13 15790410.89 14503388.2 4143619.471 23208137.93 0 0 16407519.57 26432697.17 10166638.45 27195692.38 19367044.69 14713418.35 5634613.283 14787301.39 15360097.84 33883492.63 17476975.66 10427396.42 12604480.64 17467982.85 15964935.74 13890013.82 13591822.06 14172095.79 0 0 0 0 0 0 0 0 0 0 20559744.63 13442851.56 0 14774879.21 16180361.53 14570882.51 16866110.79 14225401.67 20331925 8637971.452 14511415.32 22057814.76 19048946.38 12182939.54 21702080.91 11516307.39 30998040.36 17485869.44 0 0 15158170.47 20897043.81 21942112.27 9852632.807 14845655.78 10530973.21 16180006.29 10006774.29 24327353.99 14089277.29 22137369.96 14957431.04 14649287.85 13836867.71 16350106 12076264.97 11809703.64 14418113.47 0 0 0 0 0 0 0 0 0 0 11136713.51 15081297.81 10147319.41 10689908.56 21023326.4 31482947.11 33692890.63 16767522.34 13689730.54 11940122.47 16841093.61 18071911.17 20200008.79 15345876.33 17216031.75 24654576.32 19429772.64 17091320.96 0 0 11811515.58 16317318.99 12405969.93 10000077.46 12733687.04 16347294.26 15565512.98 12332423.43 12666838.61 14501363.59 21324844.58 23392860.02 11339497.94 11633588.63 12771034.83 15291270.21 17754997.91 18980177.25 0 0 0 0 0 0 0 0 0 0 18028582.22 12391820.58 11140717.03 10520022.98 16749173.17 8855995.424 23413270.54 24802168.58 21633442.7 11511235.35 19622278.15 13815685.48 0 8732797.848 23832139.43 15505908.95 21669529.67 0 0 17815658.82 11738380.4 24879007.72 14914309.64 16580177.78 17283510.61 16773920.4 15678093.65 31361768.45 8681005.306 16879907.84 15095447.46 19321393.61 14531158.45 10759315.33 7459044.63 0 0 0 0 0 0 C11994;C15791;C15793 10-Deoxymethymycin;YC-17;Teasterone;Typhasterol M+NH4;M+Na;M+Na Multiple NA;NA;InChIKey=SBSXXCCMIWEPEE-UHFFFAOYNA-N 471.3399 27.1 4;4;4 471.3537_26.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1823586.34 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1914325.128 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2848857.375 0 0 0 2081408.729 3016181.759 0 0 3022045.806 0 0 0 0 0 3511122.256 0 0 0 0 0 2036319.104 0 0 0 1585193.818 0 0 0 0 0 0 0 1893602.482 0 0 0 0 0 0 0 0 0 0 0 0 2250914.975 1946249.385 0 0 0 0 0 0 0 0 0 2867886.307 0 0 0 0 0 0 0 0 1649611.275 0 2164156.793 1566211.436 0 0 0 0 0 0 0 0 0 0 1734894.901 0 0 0 0 0 0 0 0 0 412170.7086 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1488144.345 0 0 0 3111100.357 0 0 0 0 1151382.742 0 0 0 0 0 0 0 0 0 0 2665486.733 0 0 0 0 0 0 0 0 0 C01054;C01724;C01902;C01943;C02141;C08615;C08616;C08624;C08626;C08628;C08636;C08637;C10808;C11523;C15422;C16958;C16973;C17901;C17966;C19655;C19657;C19801;C19819;C19820;C19832;C19833;C19835;C19918;C20187;C20188;C20189;C20191;C20192;C20193;C20194;C20195;C20200 (S)-23-Epoxysqualene;Squalene 23-epoxide;Squalene 23-oxide;(S)-Squalene-23-epoxide;23-Oxidosqualene;(3S)-23-Epoxy-23-dihydrosqualene;Lanosterol;4414alpha-Trimethyl-5alpha-cholesta-824-dien-3beta-ol;Cycloartenol;9beta19-Cyclo-24-lanosten-3beta-ol;Obtusifoliol;4alpha14alpha-Dimethyl-5alpha-ergosta-824(28)-dien-3beta-ol;4alpha14alpha-Dimethyl-24-methylene-5alpha-cholesta-8-en-3beta-ol;Cycloeucalenol;alpha-Amyrin;beta-Amyrin;beta-Amyrenol;Euphol;Friedelin;Lupeol;Taraxasterol;Taraxerol;Imperialine;Cevan-6-one 320-dihydroxy- (3-beta5-alpha17-beta)-;Kashmirine;Peiminine;24-Ethylidenelophenol;alpha1-Sitosterol;4-alpha-Methyl-5-alpha-stigmasta-7Z-24-dien-3-beta-ol;(Z)-24-Ethylidenelophenol;2alpha-Methyl-17beta-(tetrahydro-2H-pyran-2-yl)oxy-5alpha-androstan-3-one;Fernenol;Isoarborinol;Simiarenol;Shionone;Shionon;Gorgosterol;Gorgost-5-en-3beta-ol;Acanthasterol;(3beta5alpha)-Gorgost-7-en-3-ol;Isomultiflorenol;Cucurbitadienol;Protostadienol;(17Z)-Protosta-17(20)24-dien-3beta-ol;Thalianol;Germanicol;(3beta)-Olean-18-en-3-ol;Camelliol C;Parkeol;Lanost-9(11)-en-3beta-ol;Achilleol B;Glutinol;Baccharis oxide;alpha-Seco-amyrin;814-Secoursa-713-diene-3beta-ol;Marneral;beta-Seco-amyrin;814-Secooleana-713-diene-3beta-ol;delta-Amyrin;Tirucalla-724-dien-3beta-ol;Baruol M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+ACN+H;M+2Na-H;M+2ACN+H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=QYIMSPSDBYKPPY-CBMIWKPVSA-N;InChIKey=CAHGCLMLTWQZNJ-BQNIITSRSA-N;InChIKey=ONQRKEUAIJMULO-UHFFFAOYSA-N;InChIKey=DWVYYKFZEDMMPU-UHFFFAOYSA-N;NA;NA;NA;InChIKey=CAHGCLMLTWQZNJ-WZLOIPHISA-N;NA;NA;InChIKey=XWMMEBCFHUKHEX-UHFFFAOYNA-N;InChIKey=GGGUGZHBAOMSFJ-UHFFFAOYSA-N;NA;NA;NA;InChIKey=VWYANPOOORUCFJ-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 471.3537 26.7 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 471.372_27.1 0 0 0 0 0 0 0 2874659.496 0 0 2902010.943 4448950.611 5478403.664 0 0 3545767.631 3429766.845 0 4133813.565 0 0 3569910.138 0 5811892.277 0 0 0 6831115.833 0 0 0 3640657.735 0 0 3664326.155 0 0 0 0 2915623.585 5605922.441 0 4337756.199 0 0 0 0 0 0 0 0 0 0 0 4671692.986 0 0 3136779.568 0 0 0 3268170.109 4681425.236 0 0 5359675.39 3864481.53 0 5520873.588 2943838.236 9059628.966 5274009.829 0 0 3705452.875 5283046.628 0 4104804.96 3275480.764 1620581.461 0 3737515.066 4418193.786 0 4465764.979 0 2267564.931 3799057.312 0 2108498.501 0 4307260.89 0 0 0 0 0 0 0 0 0 0 3536670.554 4696794.686 0 2434267.402 0 7650513.75 7639938.472 0 0 0 0 5140434.35 4908673.539 0 0 5396271.31 0 0 0 0 2362433.684 0 3517826.825 4162658.332 0 0 0 0 0 0 5060238.568 5574252.819 0 0 3120563.827 3753677.14 0 0 0 0 0 0 0 0 0 0 0 0 3127903.755 2950554.079 0 0 3765722.428 0 0 0 5230221.709 0 0 3623413.37 0 0 0 4673362.081 5692787.341 0 0 0 3024287.364 0 0 4891795.327 3172783.792 5697490.19 3303024.32 8067413.2 4355849.778 4540901.13 4141958.054 5454412.945 0 0 0 0 0 0 0 0 0 C13044;C20355 Tricaprilin;Trioctanoylglycerol;Glyceryl tri(2-ethylhexanoate) M+H;M+H Multiple InChIKey=VLPFTAMPNXLGLX-UHFFFAOYSA-N;NA 471.372 27.1 3;3 471.8408_27.9 0 0 0 0 0 0 3790718.592 5071415.21 6047204.981 5044166.534 6426459.834 6386598.653 6707349.963 5169676.943 5191908.561 4775080.161 5062116.946 5094160.958 6195731.734 5594887.724 5400805.966 5466986.411 0 8138661.612 0 0 5680988.681 7925534.359 4383864.44 13912811.97 7416201.557 5641468.506 2527464.882 5391650.179 6387452.685 15341834.88 6013884.476 4413202.499 4629245.555 6082497.794 6249867.925 5191602.346 4362710.51 4593215.507 0 0 1210835.686 0 0 0 0 0 0 0 7121777.494 4029647.72 0 7204477.262 6898686.455 4642209.7 5669192.446 5754962.306 6867809.685 2416355.936 6530808.298 7587999.671 6397414.9 4912734.732 7686372.123 2671801.138 11989552.19 8232513.559 0 0 4865666.138 7566714.37 7579692.891 4466578.454 6590328.375 4898723.194 6300548.799 4828763.963 8578564.634 6457784.767 8438945.231 4789271.35 5191798.21 4587026.502 5766417.101 4877681.142 5542400.455 7654449.699 0 0 0 0 0 0 0 0 0 0 5209508.739 7028883.937 3728642.747 4717211.017 7884363.883 11277358.51 12305184.46 6524802.674 6212724.416 4609554.671 5921325.941 8586854.338 8476007.939 5788647.334 6440120 10319812.74 5996763.887 5563640.133 0 0 5951060.71 5997833.915 5585578.927 4383418.856 4805427.317 5046699.252 5410132.069 4761908.041 4962585.799 4906164.574 8597333.888 8669246.524 4698243.809 4976256.158 4932836.666 5890746.79 5655520.836 6707883.359 0 0 0 0 0 0 1547486.665 0 0 0 7130654.225 4615517.544 4061024.725 3782818.048 5721916.624 3211808.674 11561562.99 13300330 7686877.409 4751526.171 7207301.794 5464000.157 0 3575302.946 7712441.861 5958265.893 7712059.27 0 0 6364881.076 4322229.166 7892154.835 4605497.16 7709721.593 6419927.458 6575688.927 5954568.643 11450026.66 6083974.355 5861652.557 6587868.616 6477328.372 5396056.097 4179270.429 2907419.838 0 0 0 0 0 0 - - - - - 471.8408 27.9 4 471.99_72.3 1610160.796 0 118973.9102 437569.2979 411604.9714 1848544.881 410733.6533 363593.356 662600.8156 451626.7645 428934.135 2397037.439 1503272.191 461394.6986 685621.0908 489013.5488 966547.1864 377591.8407 791927.3745 235832.3431 735100.4776 477853.9862 864009.6922 1368497.371 1002912.097 992515.695 1259478.205 1145540.894 617405.3371 1578438.733 1591125.337 1590734.527 1325082.6 830310.6513 748128.716 2108020.862 2317496.281 1110159.497 570606.5296 1539477.317 959205.4448 1344242.368 554412.0119 581553.5263 1051959.142 1025762.781 0 0 96348.33838 0 0 874876.073 550139.8416 181083.8148 543177.9764 0 296821.773 488018.2238 773383.2698 1160180.998 590869.4092 874125.7235 1666256.481 700162.0068 363958.7621 379201.5714 199812.2229 1047238.41 1297396.791 1530496.52 342719.6174 2680722.567 309642.1433 249387.6952 2719012.826 557656.9762 866355.5411 407217.0129 725155.591 1737843.881 732362.9665 621220.7869 1191948.366 2254577.164 292201.228 1892183.652 1316866.037 1022909.211 474810.9238 1177139.148 465229.2063 1196660.798 2037538.252 914931.3849 201178.322 0 100130.4163 370570.6971 144464.9498 0 292843.6739 371361.6044 735263.4402 723052.5756 1293910.421 0 978380.1381 500379.3197 569885.8737 2611421.767 3613749.93 275928.9672 1847784.015 666842.1136 937804.3392 442286.5138 810308.2086 1061791.604 700456.0649 782991.4013 293874.4148 256629.5856 427194.2315 822593.2742 1681480.8 1001104.56 573578.6893 673502.5006 1473278.277 1195882.303 1099517.963 711443.0799 2136467.844 440046.5151 1170732.225 571400.1625 564531.1436 515143.4414 0 479799.8945 1535855.737 1004490.792 573728.9539 158060.0188 386769.3182 92340.97238 363616.6734 0 158196.5261 216966.8997 732813.9127 143791.2684 413029.6149 635665.6237 1274979.765 815905.7443 0 0 640384.2057 1695767.852 1364917.796 1248831.995 1020723.497 669248.2338 0 1965062.72 476065.9684 110812.9875 103631.5274 1561152.01 1094483.9 436479.3946 123669.8127 1638925.228 1484130.549 1620487.599 1380793.688 433568.6424 559161.4535 1315113.072 964315.4228 1696180.481 800221.5524 689430.7242 2109664.178 1507976.195 1282995.079 0 0 279263.7451 2446411.817 C00224 Adenylyl sulfate;Adenosine 5-phosphosulfate;APS;5-Adenylyl sulfate M+2Na-H Unique InChIKey=IRLPACMLTUPBCL-KQYNXXCUSA-N 471.99 72.3 4 472.0949_78.1 2580906.146 0 0 163808.5722 3761257.872 3648071.825 1767197.368 2530141.3 2533489.927 4283728.132 3876547.478 4178614.016 3023833.51 3381073.803 2606438.227 4765510.227 2845514.125 1554803.66 3287525.252 2896614.218 3473011.24 6314984.452 2428468.847 2917739.958 3867226.629 4395251.094 3261259.476 2817541.311 4598406.722 2900647.457 3213055.665 3402746.846 3046579.988 3865114.408 4030688.285 2546777.286 3020201.607 4362235.449 2485845.933 3084653.222 4034727.94 5474919.749 6116216.88 5212735.82 4141440.979 5838841.256 0 0 0 0 0 0 875205.7213 933706.011 2698883.775 1540786.914 1726197.867 2389187.25 2246899.029 3983058.477 2563226.76 2949974.042 4283170.854 4199886.365 4002711.468 2640747.677 1766318.691 4258825.445 3692822.518 3899147.745 3301931.784 3039556.914 906457.3932 863739.4044 4129144.702 5224414.96 4050192.647 3331026.995 3020272.706 4777956.985 4700499.189 3594613.034 4800196.047 5238289.46 3953487.368 7500535.295 3548520.528 3496116.633 3327956.227 5366343.58 2580676.235 3833951.98 3097369.37 3005018.713 0 0 0 0 368577.7121 0 647757.3334 507711.6379 4061062.405 2252001.283 3683521.295 2942908.629 3442361.937 3201817.452 3913835.338 0 4520714.424 3037270.629 5357954.284 3881499.668 2721969.123 3435614.842 3173247.268 3732664.093 3881103.338 3769239.579 523144.9627 497611.5502 4007931.01 3774464.247 4919383.641 4334278.105 4063074.271 3860325.533 6366570.278 4903607.744 5111135.63 4000180.442 4377862.095 2637732.859 6162922.771 3301278.686 3325397.187 4232525.325 4751489.447 3368273.546 2403111.188 2342743.962 0 0 0 0 0 1363055.284 925123.9442 813980.9683 3179671.644 2178053.079 2114607.479 2131393.374 3260677.176 3661352.06 3632838.733 3915534.201 2665126.309 3691956.412 4947942.934 5751284.309 3417786.004 3050969.327 2968353.881 3601467.445 3161127.596 948577.033 884981.1232 4087075.745 3828259.737 4841018.697 1774075.518 3240181.761 4408289.029 7610338.676 3807415.769 3014124.449 8753369.33 3441878.502 3886411.941 3122363.898 4269472.746 3924290.644 4096129.849 3292151.727 2972790.096 0 0 0 3026609.645 C08133;C08160;C08604;C08647;C16298 Calcium gluconate;Bicalutamide;Chrysanthemin;Cyanidin 3-O-glucoside;Cyanidin 3-O-beta-D-glucoside;Cyanidin 3-O-galactoside;Cyanidin 3-O-beta-D-galactoside;Cyanidin 5-O-glucoside M+ACN+H;M+ACN+H;M+Na;M+Na;M+Na Multiple NA;InChIKey=LKJPYSCBVHEWIU-UHFFFAOYSA-N;InChIKey=RKWHWFONKJEUEF-VAUQHIPYNA-O;InChIKey=RKWHWFONKJEUEF-WVXKDWSHSA-O;NA 472.0949 78.1 4;4;4;4;4 472.1253_99.7 0 3335628.577 2429379.904 3001254.761 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1102066.519 609550.1507 1540692.242 1781131.84 966106.463 893250.2428 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 872223.6793 837181.006 1956770.809 1161390.649 877720.214 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1307581.093 1557493.448 913031.9314 773596.4348 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 531865.7998 1352479.608 1825845.629 0 C07743;C09011 Moricizine;Khellol glucoside;Khelloside M+2Na-H;M+ACN+Na Multiple InChIKey=FUBVWMNBEHXPSU-UHFFFAOYSA-N;NA 472.1253 99.7 4;4 472.1874_79.1 0 0 0 0 146133.1278 435549.9154 0 0 0 0 3538501.151 2066154.275 0 0 0 1823575.351 470858.2384 0 0 0 100330.5288 89564.05764 1834274.926 0 0 69249.07329 1839710.064 4001032.433 4873683.36 0 0 0 702675.7664 0 0 0 2057377.135 0 231371.7278 0 1337328.03 1509863.532 0 0 86377.29845 73816.41546 276944.1143 0 0 0 0 0 0 0 0 0 1391254.677 0 0 1544922.581 0 0 0 0 0 0 0 549433.2817 358564.7157 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1612049.782 0 5619302.321 0 0 0 0 0 116745.232 0 0 0 0 0 0 0 0 0 0 0 0 3864805.133 0 0 0 0 0 1685726.021 0 0 0 0 0 0 0 0 0 0 0 0 0 1880218.815 0 1734837.221 0 1993612.189 2537513.691 0 0 2201046.769 0 2579487.876 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 567475.8244 0 0 0 0 1157608.573 0 615166.9894 0 0 0 491333.2952 6859969.311 0 0 0 2414511.459 1210026.616 0 488267.4949 1435083.728 1209270.164 0 1678783.428 1148499.957 1519152.351 1833736.781 843829.5108 492793.0017 0 1230713.865 0 0 0 0 0 421936.7166 C12201 (-)-6-Acetonyldihydrosanguinarine;6-Acetonyl-56-dihydrosanguinarine;(-)-8-Acetonyldihydrosanguinarine M+2ACN+H Unique InChIKey=ONEHMWWDDDSJBB-UHFFFAOYNA-N 472.1874 79.1 4 472.2537_44 0 0 0 0 0 0 2456807.189 4935508.86 6571561.98 0 3018037.368 6485032.383 3774530.557 3123909.816 4945136.61 2067899.381 0 2938369.774 2465519.119 0 0 0 2066279.533 0 0 0 0 0 0 66106818.32 3998725.652 4127255.841 5386672.457 9819564.927 4676738.217 24113693.56 6948171.308 4266196.681 2943372.657 5648744.709 6067036.074 0 5943573.132 5034861.358 0 0 0 0 0 0 0 0 0 0 3005877.82 0 0 0 0 8749064.685 0 13371061.9 0 0 0 2682217.842 43531252.03 5504294.467 0 7638409.753 9696218.503 10379207.47 0 0 2710922.774 7390331.507 0 9700814.991 0 0 5533856.288 5164367.919 2262877.505 0 23793184.75 4238039.184 20770821.35 0 0 4124088.999 6676089.508 0 0 0 0 0 0 0 0 0 0 0 0 11448605.89 4887092.7 0 20266903.81 0 38692030.97 10172767.66 0 0 0 0 0 0 16613684.75 0 0 5980516.905 0 0 3036061.326 27868458.14 0 0 0 12759360.8 16294126.44 0 0 0 0 15300443.69 29997905.63 667328.8646 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3663048.207 4205403.472 1027274.174 4982525.365 0 4042383.153 37766684.93 47526203.9 0 3364040.866 0 0 0 0 0 0 0 0 0 5797630.178 0 0 0 0 0 0 513480.1647 0 0 0 0 0 0 2721748.456 5226107.013 0 0 0 0 0 0 C12154;C17309 Epothilone B;Patupilone;Cilazaprilat;(1S9S)-9-((S)-1-Carboxy-3-phenylpropylamino)-10-oxo-4678910-hexahydro-1H-pyridazino12-a12diazepine-1-carboxylic acid M+H-2H2O;M+2ACN+H Multiple NA;NA 472.2537 44 4;4 472.3115_29.5 0 0 0 0 0 0 0 0 0 0 6115739.811 0 0 0 0 1862985.311 0 0 2287795.619 0 0 0 0 12900539.86 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3241392.538 5809623.924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2817338.43 0 14673378.5 0 0 3075894.377 0 0 0 3788012.275 0 0 0 0 4031371.158 0 0 0 0 0 0 0 0 0 0 0 0 6945684.785 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7135167.255 0 0 0 3247852.34 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3499144.822 0 0 0 0 0 0 0 0 0 0 0 4760593.887 0 0 0 0 0 0 0 0 0 0 4861921.667 0 0 0 0 0 0 0 0 0 11884541.64 9292406.398 0 0 0 5678426.501 0 0 0 6932928.708 0 2102426.366 5788012.452 0 8703279.035 0 4651209.342 0 0 0 0 0 5722465.135 4112352.178 0 0 0 0 0 0 0 - - - - - 472.3115 29.5 4 472.3296_29.1 3857970.262 0 0 0 0 0 3645843.969 5521829.66 6185118.894 0 5737101.45 7921490.056 5699658.585 5558771.174 0 3978776.023 4801376.765 4305462.652 6722776.189 5864576.546 6554690.754 0 3750421.128 0 0 0 8829381.772 11349674.41 4756247.94 24404656.77 0 10674260.7 5080653.462 6384958.697 0 32744861.02 7212353.973 0 5248568.482 0 6139421.289 0 0 0 0 0 0 0 0 0 0 0 0 0 7020885.204 2678231.473 0 14994902.13 0 8558910.889 5874658.636 10250044.9 0 10085266.04 9775327.809 9328197.297 12393014.37 7049083.099 9535474.129 5905512.117 18048138.59 15228238.54 0 0 6144882.213 13991065.59 12787536.44 4696377.567 8070696.628 2828515.183 9833639.192 6380597.778 13892442.86 6219905.236 7820971.715 0 7765015.663 8861405.023 8405831.792 3132442.596 0 6787670.808 0 0 0 0 0 0 0 0 0 0 3007839.75 6191428.744 2374152.999 5338942.763 7972903.455 19400295.62 20129881.73 5244036.596 4367306.657 6540149.494 9363977.72 14171331.65 15180307.25 9047613.998 12477248.05 18017681.17 5560375.209 13422208.25 0 0 5858620.078 8009621.611 6753442.764 2564640.476 8455639.227 0 9080788.652 2925908.359 4095018.313 6010272.105 11611139.26 15895355.46 3984550.387 6661607.021 5029065.035 6103895.74 10455218.5 6108440 0 0 0 0 0 0 0 0 0 0 8515768.532 8103383.827 4507465 4553063.686 7176149.629 4473052.018 27889453.76 27994154.02 15341565.58 5516619.033 11082661.15 8987974.653 0 3288866.862 12389272.85 7448433.11 10493723.33 0 0 7030612.323 6345348.837 6311228.813 7553434.049 10932142.33 10575741.83 8766536.182 9128885.751 14226757.8 10273006.66 7574712.911 5102235.367 8992457.408 5119800.189 3747771.802 3613766.725 0 0 0 0 0 698728.1992 - - - - - 472.3296 29.1 4 472.348_27.8 0 0 0 0 0 0 10250284.89 18937826.66 18384024.09 15446439.21 24977505.15 25355964.73 27469442.85 15125399.44 15661302.02 15984057.57 13967165.88 15475851.34 23410552.86 16777078.63 19861543.33 20367610.44 0 37725740.02 0 0 24966158.9 38270706.54 14986134.65 24553299.25 21288298.44 25049476.17 0 18507664.38 19594482.07 29371660.97 21059072.71 14444791.89 15601751.52 24875221.74 19226451.92 23617677.6 13989662.6 16029924.66 0 0 0 0 0 0 0 0 0 0 19872291.8 9524513.775 0 30107913.16 21033841.09 13078939.14 16779074.74 16201781.84 24135382.21 11396848.83 15546176.87 28062804.62 22560249.1 15466224.46 25061858.56 19206469.63 36928020.07 28991322.97 0 0 22106833.67 30457653.88 28459231.59 16440516 23124052.2 15801498.46 17362314.18 19383186.78 29316575.42 18747174.67 21333957.15 16570112.87 15724439.03 21976492.41 18560899.24 14046523.12 15012232.41 23585688.26 0 0 0 0 0 0 0 0 0 0 17043818.85 22472690.99 13210066.58 12467750.6 24252850.28 38880481.3 39094897.79 19112806.66 16858481.61 13652082.91 18510055.39 25564595.08 30025035.37 19426998.85 19731802 29407545.06 19079605.35 20086143.9 0 0 18946608.51 21415639.03 19504358.09 10186069.21 17565217.6 18463353.67 24803132.37 17400646.86 17675196.82 20087255.28 29347172.95 32661374.49 17079450.41 16513474.44 12821879.5 18819289.71 22799357.67 25472330.18 0 0 0 0 0 0 0 0 0 0 22353121.81 17813869.55 10952779.78 13740386.55 19760945.01 10952941.1 14216362.11 15951280.29 30942262.28 15580813.33 21971046.06 21007157.65 0 12381840.71 29076976.79 23635110.91 30828266.03 0 0 23472817.09 17160000.5 24496673.77 21258258.86 28559744.3 26550981.45 28086470.06 22205136.59 35008359.64 18746736.45 18082442.63 19765672.67 20661683.59 23649972.16 14890931.52 10708099.56 0 0 0 0 0 0 - - - - - 472.348 27.8 4 472.5754_54.4 797757.8409 547438.6492 0 0 0 0 0 370688.9069 0 675409.8879 645341.0275 1430314.641 0 665083.0671 0 1135998.104 571742.9878 327383.1608 396602.7372 0 0 1206587.442 363803.3591 530384.9568 2294241.261 920105.794 297499.7087 376124.6401 937105.7366 0 0 322513.8018 982594.639 1303545.197 0 0 711561.909 0 0 0 581045.9896 3508421.506 1038567.466 959169.7384 0 855402.6293 1439795.761 5882041.556 995373.365 4554175.061 1095044.312 1032976.127 0 624120.787 379276.0165 0 378168.4994 0 0 433825.8195 0 0 659968.6679 0 0 0 0 405478.3995 0 443148.9504 0 586222.9559 0 0 0 566823.8019 0 0 0 0 0 0 0 0 0 0 679385.9537 229515.1629 0 853111.3859 0 416896.1777 0 0 2007232.337 2438125.433 5674567.446 5315104.891 595740.9098 1063592.368 0 388584.0968 0 0 275760.617 0 0 612237.5438 0 4040536.53 868509.2953 0 0 165478.2092 0 250235.4817 364834.3456 561855.0853 1952817.347 0 85390.9518 849232.0565 0 1441632.819 1043212.227 1764588.3 1293828.59 706411.3181 2114461.749 1136933.01 498764.9319 548672.2163 729989.6409 134183.8539 810399.713 510197.1289 407120.5545 370388.5503 1629556.564 0 510888.2912 1221211.606 1576926.66 2336053.579 4818423.873 4437401.084 665235.4315 625712.7567 305420.7038 264453.769 410912.3057 0 0 820653.2299 0 0 0 0 369415.4936 0 1239026.587 0 2479483.559 441458.7119 0 0 0 0 0 2749452.341 0 0 0 0 848373.9682 550832.7789 570986.4593 2374410.328 0 501776.0074 744510.1533 748958.2843 1726352.925 0 786882.4537 0 409631.0168 643412.408 1559886.82 4766459.555 711237.6068 - - - - - 472.5754 54.4 4 472.5971_77.2 0 0 0 0 826244.9579 927096.7126 0 0 0 3796961.524 843268.2132 0 1325778.911 921654.0278 0 1075358.751 0 454616.516 0 702802.4836 938153.5905 2968409.852 1617341.215 1024142.688 873370.9227 830882.1773 0 0 0 0 0 743267.2521 0 1246710.883 1081171.701 0 0 1058493.635 701868.928 0 2353062.554 1432073.606 2066571.652 1205036.007 970095.5267 919125.0753 0 0 0 0 0 0 88674.4256 0 808703.6588 0 852083.4466 529882.5037 458050.3519 1322512.975 904561.493 972137.8712 1393069.869 1300878.094 1654688.831 649684.1154 373563.0887 1188686.53 1147099.639 1509593.377 977701.9376 576694.3757 0 0 1038058.134 3072390.562 1253803.034 1959293.345 713122.6629 1326500.101 4115147.386 0 1233630.973 2075620.009 1375594.933 1399096.424 1327546.844 1167973.897 4238031.348 1992311.356 780955.13 991481.0559 796769.8558 746420.7882 0 0 0 0 0 0 0 0 1120678.846 0 217252.6286 459499.4571 969660.8825 513966.3703 672770.9649 0 2387975.289 540439.1851 1367845.338 964997.5542 918564.9562 761285.1052 584818.5115 0 882148.7248 0 0 0 1406356.65 1206471.631 1588754.404 2327236.685 1450213.792 980870.1131 3361247.628 2219914.681 2749865.769 1304495.812 2064476.171 418844.0461 2594501.074 637106.1485 2410118.962 3363085.509 1025021.939 0 175993.7213 324912.5674 0 0 0 0 0 0 0 0 1481252.714 692049.948 641830.4652 690031.8048 0 1068901.838 0 0 0 598893.6145 1186855.131 1518316.735 0 0 0 1425317.178 661956.9062 0 0 1134926.902 1140885.484 1313072.217 647911.618 1015195.5 1206800.21 1965520.605 993073.2445 1254421.357 2002448.041 1059175.034 1472434.264 1223948.607 1755416.368 1054244.408 0 751051.0614 785954.4149 0 0 0 6441656.766 - - - - - 472.5971 77.2 4 472.6727_57.1 0 3325622.015 740050.2584 1131520.729 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1850053.162 2278119.104 4794969.823 3905773.568 2169323.836 3999452.297 0 0 0 0 495710.026 0 0 0 0 0 0 0 0 1734271.079 0 0 0 0 0 1264528.032 629356.7195 0 0 0 0 0 0 1970303.484 0 0 0 0 0 0 0 0 964898.5632 0 1264091.995 0 0 0 2097131.379 2230173.093 4557163.965 2878522.427 2824091.787 2551340.553 75603.11893 736081.1033 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1678092.729 0 0 0 87475.23437 175985.8649 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2491749.503 2752843.032 3635512.384 4959141.891 2830408.964 3044663.532 103040.5655 822632.5616 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1735779.549 536876.3284 123485.0284 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 113798.0658 0 2931571.736 3125632.27 3918118.568 0 - - - - - 472.6727 57.1 4 472.8073_70.8 1067907.019 737499.9717 832854.8132 439101.9925 2609536.244 3270831.155 3560191.036 3511352.768 3274596.203 4002838.355 3760057.593 3693078.178 2744333.724 3346356.727 3322779.248 4477888.657 3149491.743 3482222.288 4006490.941 3213794.941 2878569.8 5133504.875 2515462.078 3042361.844 3087358.987 2475603.272 3231700.341 2810995.602 4364513.849 4098540.954 3537816.051 2739236.582 3602641.563 4442035.157 3879810.821 0 2818067.432 4020410.581 3466246.471 3660086.727 3090800.483 4167519.264 4302371.772 4452196.065 2829121.715 2403860.49 887144.4464 526930.9488 658002.7729 1283716.299 1444671.152 1509305.908 4874149.074 4010469.997 3878488.744 3184042.059 3607390.253 3501967.764 3543921.281 2938234.85 3625817.885 3189461.449 6315786.28 2852029.012 3507621.607 3296333.659 3069630.14 3121207.51 2765212.298 4511736.594 2444290.23 4831637.919 2933678.194 3087310.046 3346421.038 3533092.739 3666495.388 2939935.064 3546972.588 4024677.125 4148981.137 3978424.954 3107973.005 3625109.064 3478243.941 2796660.458 3612002.536 3603911.332 3138253.334 3502209.384 3365346.243 3133366.669 1989947.085 1952332.493 0 1359806.17 1228246.728 639887.7911 646815.0679 262241.3487 3093742.094 5891858.582 2770087.01 5168940.04 3502790.453 4080374.728 3584651.631 4032834.376 2876711.328 1786459.347 4539691.319 3217007.85 4534701.398 3488336.079 3337286.89 3640169.924 4697866.964 3007443.873 3440833.541 3888683.777 3299337.475 2452286.371 3310950.525 3780349.319 3457977.981 3548447.89 3654238.652 4024736.797 3491906.316 3017482.068 3759407.427 3408192.213 3200029.013 3252122.135 3022297.911 3551056.457 3231648.69 3686104.778 2456843.378 3006657.913 2975136.032 2214735.544 384633.1266 564638.658 644094.6856 544987.2576 1051813.088 833416.9179 3438518.539 2712267.626 2464928.532 3458180.292 3951375.321 3478195.685 2593187.409 4390838.261 4105769.333 3571551.379 2901750.978 2997365.134 3807244.518 2300642.48 3599073.831 3305778.559 2476217.606 2821668.826 3673206.584 4705287.971 2487338.243 3955829.368 2026765.451 3533342.719 2625139.329 3465445.556 3517435.734 3813874.524 2918466.612 3587780.184 3514616.515 5105404.16 3513208.81 3490430.215 4528392.408 3724019.991 3932000.139 2983940.877 3031730.806 896624.146 786798.4242 2581554.602 827464.4695 - - - - - 472.8073 70.8 4 472.8308_29.7 0 0 0 0 0 0 1201482.074 1691370.893 0 1853710.128 2530638.46 2932108.982 3793435.164 0 2030223.076 2167915.645 1279077.46 1719603.595 1707320.841 0 2270014.934 0 804482.6919 4407007.242 0 0 2968463.417 3460200.772 0 11159896.71 2683999.016 2621015.593 2062245.076 0 0 11287512.64 0 0 2522829.673 0 2169985.273 0 1203337.251 2787842.199 0 0 0 0 0 0 0 0 0 0 3396442.293 1991345.986 0 3829231.971 2454859.429 3507803.098 2391666.157 2446307.892 4514286.616 0 3554572.413 6668413.009 2420555.755 2043147.72 4389865.252 1813175.915 5468523.023 3840252.579 0 0 3998298.5 4744855.289 5932848.87 0 0 0 3167924.623 0 4759365.431 0 3491972.109 0 3176943.966 3967293.856 4210375.959 0 1548555.188 5234729.44 0 0 0 5647026.964 0 0 0 0 0 0 2530764.202 5406412.067 0 1359855.113 2882487.611 6328181.005 6515676.793 0 6134274.09 2592198.979 2878197.246 3825024.61 6473762.751 3770138.473 4424624.012 6850301.096 0 1310133.251 0 0 0 2350536.856 0 0 2587517.417 0 2862120.705 0 1864716.299 2804546.451 4947412.694 3523408.806 1776052.308 3111259.197 2038567.132 1573693.401 2732298.275 3796738.927 0 0 0 0 0 0 946792.3492 0 0 478058.0968 3275765.296 2002571.539 0 1704348.941 2449691.458 0 13164095.3 8789192.958 3121406.526 2496027.088 4236890.327 2832111.429 0 0 5474747.663 3276049.137 4360904.29 0 723283.2417 3513965.008 2524649.703 3005113.573 2424583.154 0 3973730.945 2410596.369 3202557.692 5100149.608 1805070.385 2049721.732 2904144.848 3092813.691 4228830.836 0 1730066.938 855015.2895 0 0 461722.0115 2109856.16 0 C18958 Bromocyclen;Bromociclen M+2ACN+H Unique NA 472.8308 29.7 4 472.855_59.2 0 3326435.624 2488632.744 2462471.536 0 0 0 0 0 0 0 0 0 0 0 0 0 2191329.253 0 0 0 0 418101.7815 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2488515.514 2509932.286 3009863.987 3072836.346 4111110.1 3836997.419 964743.0639 0 0 0 600445.0184 0 697180.5551 0 0 0 0 0 0 0 0 0 0 0 0 0 940947.2953 897683.1754 0 0 0 0 0 0 1623519.767 0 0 0 0 0 0 3185792.608 0 0 654741.7342 0 651849.5867 0 3971396.297 3596868.746 2827574.915 2281193.508 3189616.824 3223687.579 601491.4908 548919.6181 0 0 263954.7329 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288756.7971 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3067175.878 3005576.035 2397196.265 2793917.587 3451802.041 3262482.924 393405.7602 462424.8827 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 582446.5089 0 0 0 0 0 0 0 0 1437938.516 0 0 0 0 0 0 0 374717.0732 262068.6725 3200901.839 2761922.394 3256471.95 145788.2054 - - - - - 472.855 59.2 4 472.9008_12.1 8749452.71 336752.7511 970994.2702 3408355.752 410861.6628 407079.5132 488218.4798 478615.5646 533716.9902 480717.8406 489504.6603 507125.2333 493701.4733 514700.0176 468089.2057 511793.8788 445747.5614 501979.2631 541380.2744 449071.609 510300.7411 520383.9768 492985.4861 550834.4001 505324.7803 534041.4063 563222.8747 545890.8934 558518.5297 508954.146 480834.176 541487.1232 525562.1515 567447.1488 604195.4128 624498.1915 624186.8818 589050.8371 647885.8561 631337.5162 590096.6077 576046.7334 573221.2305 579589.9709 572250.1043 561313.8253 1305487.079 1198550.358 492167.8927 310613.652 2987309.675 3208490.344 627178.8355 545086.9069 595653.159 611333.7829 729356.5447 609215.3309 824692.6225 900977.9277 696909.3033 905932.4542 912963.3696 613129.4323 393395.161 3159779.331 608411.6702 616223.9401 2239720.44 381983.3071 508664.0626 408687.0197 530160.2326 675429.7037 594012.697 618763.6608 606513.7309 473124.544 486054.4944 408621.3758 445965.1476 475766.8732 401478.292 607309.1064 573655.4181 575840.1514 515498.0461 598006.7821 625908.6565 696284.0923 763181.6722 688447.6042 401094.6253 491436.6627 2578521.722 422907.5433 404380.6477 456405.4306 414566.9715 3159061.159 690067.8302 657849.5197 665424.9441 695486.4332 673536.4133 560280.1092 785052.2577 789836.204 910849.1426 569591.7791 497784.5431 513984.7249 557398.4474 555647.8737 567569.8117 650873.3528 569794.903 638658.9501 673731.1088 665392.0735 836035.5049 870609.5465 763671.1532 914075.525 350549.2407 572639.4799 677873.6556 501670.0245 595869.7702 388969.1504 313489.6709 381654.1628 608197.1131 2586059.695 453340.873 660872.7782 663746.8544 758749.8244 442395.7838 681792.0077 729223.5371 672204.7299 3465032.283 468136.8873 2451037.952 413052.7131 418319.6215 1062856.95 540127.7703 554492.1788 502400.9974 560634.3816 567852.4565 598813.1996 552254.0469 502041.5458 7040526.684 554788.8257 1159643.747 522423.0441 557545.0346 598452.7551 510179.35 525458.0265 504919.1441 578559.5449 600746.9893 540145.8918 588867.2151 573454.2407 530552.9046 1068727.827 471795.9823 627300.4791 560545.5116 519659.6362 596310.692 590352.1869 779681.1236 564514.1248 616234.1874 514493.265 1576192.231 603630.0488 533903.8966 590205.7252 562883.1879 574781.3318 548880.2168 510752.0397 4784480.457 - - - - - 472.9008 12.1 4 472.9127_71 0 0 1203032.187 1011524.368 1320663.601 1405172.094 340412.1219 141263.9508 0 455326.9376 483999.7381 227949.3293 161924.7827 476565.0949 92375.74272 430669.911 217368.1207 189480.8023 313177.8691 249392.5518 446451.1706 905383.4309 407349.4147 317365.7329 1230719.85 1342714.29 127862.0656 323038.6446 380342.8976 275531.6638 286501.1051 335025.812 317858.3015 295241.8795 397641.7941 550959.7014 242042.4079 419697.3783 218225.9939 393673.1646 360064.1156 802075.1497 593358.2149 599524.5969 1316968.306 1244149.301 1760193.759 1299504.533 0 0 0 0 486312.6228 360443.7071 334145.1022 714947.0868 523049.1558 318494.6273 432957.0325 526209.3122 793834.9155 352483.9919 666840.2654 321091.3461 337827.1978 0 599679.3836 498240.2167 372452.3015 287216.7796 516390.2956 628304.0404 364004.5873 410674.2221 300938.3612 537285.2611 293254.7319 358860.4916 359586.643 356694.5865 465898.2406 363055.97 587868.5842 430222.4134 409146.623 538357.0904 342793.8913 306361.6802 401154.6787 616479.123 352466.8791 500181.6594 864093.6347 925921.4674 0 952148.3413 0 0 0 0 289671.1819 306835.6467 574747.9497 0 395169.8896 368186.7919 202576.0372 313956.2125 634944.4378 1242524.514 391740.18 493509.7227 1375850.73 658564.1917 451049.9022 236144.7275 180070.2037 477102.7994 426862.262 550883.2358 188804.3221 152404.0238 508172.2504 437233.6735 780059.4878 592612.7627 349009.2309 685181.1983 810207.3713 422022.4138 941546.3898 506261.1309 215524.3845 0 797387.9787 314969.5052 802836.4499 328962.4396 856054.2762 828654.3689 1360525.623 1106161.657 0 0 0 0 0 0 57171.34279 264725.9089 725174.5894 0 0 0 561144.1382 693100.4351 414097.0947 542569.4218 193625.0119 162965.9841 863333.6371 1122750.039 654603.4202 556296.5269 228932.0879 777993.8561 191990.7202 0 0 1145572.969 823412.5212 715674.915 0 574095.6633 951273.6422 986879.9448 1077433.872 630010.6374 728689.4973 589131.1464 982805.0795 367166.0013 451950.7844 668069.7944 666752.9143 789543.4802 575473.0028 0 1243735.091 0 677022.2645 C18946 Thioquinox 2M+H Unique NA 472.9127 71 4 472.9897_69.4 0 0 1505001.355 629805.2714 2959676.397 1201447.11 411026.577 359666.0135 690243.234 817217.7166 907524.147 466773.2612 376053.0911 811270.484 757679.3424 1214315.363 627624.6473 553513.5258 467984.9048 840317.5339 718394.6668 1381342.432 800640.7514 663603.3773 2165039.043 1914280.022 541512.2553 706344.6964 825713.0167 1099835.733 700463.3026 596707.3563 962031.3889 666501.5402 738597.9933 1366523.677 558887.02 985437.6182 570773.7518 688355.0179 795302.3713 1106157.829 719437.0105 882427.6363 2094237.212 3031886.135 768893.055 656802.1209 0 1751986.697 942720.7955 1142922.669 1244737.841 1423450.83 562921.5913 644369.3889 641521.0489 467649.0753 1037839.075 951121.2671 1080231.287 629115.8501 989687.0155 2333449.728 874479.2198 630429.1867 987531.9653 778791.6599 438402.6303 547349.1159 641473.7703 780164.2885 1193976.547 1199741.045 673698.3776 526227.2217 655675.1672 601440.8362 607044.5092 1082623.118 757870.1183 716471.9186 884104.2837 596620.7474 753522.4276 948507.7698 816370.3713 705408.7335 957289.1826 958959.0462 971883.1467 783116.4863 1687850.799 2606116.084 974114.1526 1608620.444 328330.7597 1589997.894 622429.6899 501550.5354 1400788.534 1532661.186 553420.5978 731246.5593 860259.7433 601799.3234 520412.5848 751306.9819 531392.6071 1491277.748 606797.5142 506259.7405 858729.3807 781423.418 553407.9834 762728.2234 621543.8112 613879.3835 877667.6902 490368.3951 1370385.406 1363716.947 986172.6385 785875.747 681190.6847 737458.0313 759600.4122 902069.2052 924666.2798 1338097.85 1094524.493 663056.26 860007.4542 706528.5362 1548576.04 2001097.797 923606.0922 1410350.864 1177947.893 1963777.648 1958532.902 1854486.303 800083.0627 609758.4706 1131857.544 657346.1819 102106.9505 344425.6543 1222433.353 1149517.136 1431338.076 412354.1029 509143.9834 740649.0795 692675.4486 764470.3137 1006024.241 1243981.924 262097.252 399473.5379 1288299.927 1106350.445 792153.1493 2360056.981 0 964773.3701 743686.2521 915967.8204 979031.0149 1101862.898 1127870.929 1072736.376 598906.6908 805459.0361 2504893.786 1484080.662 1392987.954 524762.1231 938223.9236 1122272.997 586973.8714 1006843.32 1018562.943 1389783.328 879205.5667 1658541.001 1583275.35 150954.7649 530044.6741 618066.5044 949543.1025 - - - - - 472.9897 69.4 4 473.0117_195.1 283543.4376 0 0 0 563605.9057 535331.4018 0 0 0 702727.5203 569372.9951 0 0 0 0 0 0 0 0 0 380189.5495 0 0 0 1168846.715 1448333.678 0 0 0 0 0 0 0 0 406534.4092 306512.6829 0 0 0 0 0 0 853626.7111 540644.0901 518370.2657 957943.7012 0 0 0 0 808850.6064 0 0 0 0 0 0 0 0 0 0 0 451072.4125 0 0 0 0 0 0 0 0 0 0 0 0 626406.5806 0 0 0 0 0 0 720070.491 0 0 0 149504.4145 0 0 797031.4085 0 705309.0723 872222.3852 1478879.453 639822.2048 834336.0604 0 0 344160.533 0 0 0 1084689.893 0 333897.5912 164952.1987 0 0 787201.8707 414197.2735 299402.6831 0 478180.0604 911078.6152 0 0 555728.0791 357258.0995 387182.8085 414088.6166 0 0 0 0 797314.3079 1062074.566 0 0 598964.9766 797598.4311 748861.1431 0 841182.3456 0 709278.6918 598875.1633 428710.3169 693197.4645 896248.411 577572.7741 1805527.875 1015018.769 471637.64 621317.4715 0 0 0 98521.4128 0 0 823827.3962 0 0 0 428885.75 529330.3558 561784.6919 629961.8113 336343.7929 294687.408 944150.0012 537124.8567 716771.6717 0 593384.7023 683436.821 776770.5492 84932.26036 0 912078.999 957187.1529 955911.092 432349.1887 1077991.741 1724585.775 809905.2521 1077086.937 638979.5884 434923.5641 1497675.724 568159.7041 822334.4972 563989.1671 730549.3023 574513.2767 1331874.929 1426283.62 217407.8388 159241.5008 0 187630.4623 C00119;C02884 5-Phospho-alpha-D-ribose 1-diphosphate;5-Phosphoribosyl diphosphate;5-Phosphoribosyl 1-pyrophosphate;PRPP;Ribose triphosphate;D-Ribose 5-triphosphate M+2ACN+H;M+2ACN+H Multiple InChIKey=PQGCEDQWHSBAJP-TXICZTDVSA-N;NA 473.0117 195.1 4;4 473.0139_71 0 0 0 0 1733964.941 1801342.458 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150179.9568 0 224361.7685 0 1671249.89 1561693.116 0 0 0 0 0 0 0 0 99682.16553 0 0 0 0 0 0 0 746142.6374 269516.5462 1985575.548 1662429.442 0 0 0 0 941493.8348 1487602.291 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 919090.361 1657655.55 252649.9743 391513.3245 0 1197857.136 0 686556.1918 0 0 313143.9745 0 0 0 0 0 0 1661140.544 134949.8858 0 592047.3061 264838.2232 0 0 0 486382.8619 0 631061.9168 0 0 0 0 0 396526.3166 0 0 486858.9834 0 661965.8812 0 0 0 1744331.388 0 0 0 360354.6185 1299600.969 1237689.416 1171578.432 101965.6875 114275.7648 412854.274 0 452682.22 288327.5552 0 0 321393.7281 0 0 0 571235.3214 524931.6735 163298.0645 2564882.644 302876.1801 165571.9978 986920.3236 1034060.779 1287113.166 1025876.438 2642356.459 629718.1557 560029.8331 0 0 1926162.538 760962.7607 596631.0626 0 503052.3427 1095537.474 955845.2067 1035745.763 657737.1063 548702.4621 724117.7656 894198.649 411280.0352 459576.5582 599205.6098 626076.679 745662.3735 711444.6808 72806.20892 71479.36888 105063.7711 1163176.982 C00119;C02884;C07759 5-Phospho-alpha-D-ribose 1-diphosphate;5-Phosphoribosyl diphosphate;5-Phosphoribosyl 1-pyrophosphate;PRPP;Ribose triphosphate;D-Ribose 5-triphosphate;Benzthiazide M+2ACN+H;M+2ACN+H;M+ACN+H Multiple InChIKey=PQGCEDQWHSBAJP-TXICZTDVSA-N;NA;InChIKey=NDTSRXAMMQDVSW-UHFFFAOYSA-N 473.0139 71 4;4;4 473.0214_125.7 0 8779698.953 6739044.932 3323297.808 1017131.541 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7937066.935 9366475.363 10839865.23 2666943.585 2885079.838 2943314.246 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10606105.47 8324529.881 3909480.543 5825295.382 6742573.095 5916951.891 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2499525.142 1115670.839 3195627.364 5006768.523 6796884.235 6126244.509 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4568712.486 3957878.174 3983470.978 275598.3495 C07759 Benzthiazide M+ACN+H Unique InChIKey=NDTSRXAMMQDVSW-UHFFFAOYSA-N 473.0214 125.7 4 473.0939_77.6 0 0 0 0 1738378.727 1795815.874 1227923.223 667012.6328 743447.7331 1018249.589 1130115.866 998599.875 0 886809.3117 562667.5411 1298399.332 746552.4158 0 794053.8321 1040865.316 0 1463859.19 426615.1493 753596.7078 1873954.64 1613748.754 996905.0257 0 1152555.377 0 986451.8473 703697.7554 1058493.885 1302908.144 1115558.064 3973440.634 993936.5242 1147891.3 702121.2479 1117907.89 1180048.423 1455710.098 1338098.488 1384493.238 1515907.275 1535920.727 0 3119342.065 0 0 0 0 0 0 0 0 461811.9581 421224.3776 336038.2249 0 705456.6834 1070034.338 2548691.046 1500661.56 1057328.1 593692.8305 329928.9939 1952554.289 1562219.681 1649069.293 1282155.613 404561.1901 0 0 1735867.304 2141313.56 1390843.233 864390.8291 600186.2855 1519419.5 1760122.925 987745.5551 0 0 1601653.195 915816.1758 1486607.748 1046053.462 1063095.295 2116498.687 694907.6083 1205707.243 1683830.407 3246872.394 0 0 0 0 0 0 0 0 1209336.789 618550.6426 420152.332 691307.4453 0 757148.6317 1002117.947 0 1319021.611 644330.8878 1399617.625 1194789.671 501665.5276 613985.2109 669167.3096 1143546.42 1181912.129 1557550.921 0 0 2205945.824 1656231.541 1929474.118 0 1097743.351 1214596.15 2812176.04 2267320.5 1562105.746 3345533.511 1140832.865 455920.9238 2675240.72 792615.2789 1048609.025 905806.0131 1164271.807 929079.4277 1314092.316 1249438.186 0 0 912567.6969 0 0 0 0 347747.1423 911283.2277 543262.5958 420869.4417 384371.2724 1560614.087 1292166.027 827601.2479 811002.1 577211.9359 520594.7968 2008874.556 2302037.977 1442747.583 1225417.517 271009.3165 1379551.941 653456.6476 0 2959.309315 1740986.56 699596.9359 0 0 691109.279 1581977.215 2815986.481 1840483.168 1139618.88 3300663.149 1148350.09 1514857.475 1310969.167 1112400.397 1598569.282 1048553.922 1606446.662 1365060.223 0 0 0 998694.8925 C06885;C09425;C10952 Cefotaxime;Eupachloroxin;Rimsulfuron M+NH4;M+2Na-H;M+ACN+H Multiple InChIKey=GPRBEKHLDVQUJE-QSWIMTSFSA-N;NA;NA 473.0939 77.6 4;4;4 473.2579_43.5 0 0 0 0 0 0 706246.5024 484541.8276 1128355.15 0 6568704.584 0 2996795.132 1795812.559 624145.5548 0 0 907133.3701 1455974.641 0 0 0 0 0 0 0 0 0 0 10225143.57 1858955.666 1138666.46 857105.6894 1785441.658 1709880.86 9090366.45 937697.8381 573724.5744 1229297.474 1000711.936 647990.6824 0 943656.0882 763908.0865 0 0 0 0 0 0 0 0 0 0 1354418.337 0 0 0 0 580169.9556 0 2337955.801 0 0 0 0 7169304.338 3278700.104 0 1245419.741 1222935.385 1556640.039 0 0 4591745.912 807638.6858 0 2042219.12 0 0 0 1901818.852 2332569.223 0 3980045.994 4322268.958 3371725.815 1548419.508 0 259173.1715 596808.4127 0 0 0 0 0 0 0 0 0 0 0 0 1784143.132 537331.1948 0 3564728.144 0 8395354.574 4598920.395 0 0 0 0 0 0 3681949.583 0 0 1386788.592 0 0 0 5833759.873 0 0 0 3166941.011 3217951.011 0 0 0 0 2263981.531 4427685.245 1131381.977 0 0 0 5054875.347 0 0 0 0 0 0 0 0 0 0 1389112.548 1400629.636 1314265.275 1463423.681 0 1152904.545 2918710.4 10833131.78 0 1139344.873 904227.9981 0 0 0 0 0 0 0 0 1559272.643 0 0 0 0 0 0 0 0 0 0 0 0 0 3370252.947 1130147.021 0 0 0 0 0 0 C18214;C20698 Jamaicamide C;2-Aminoethyl diphenylborinate;2-APB M+H-H2O;2M+Na Multiple NA;NA 473.2579 43.5 4;4 473.319_12.5 1615736.123 1387894.43 1222502.294 1222826.009 1396339.616 1913609.522 1304943.718 1440386.471 1474012.087 1453774.998 1458646.058 1414556.745 1332240.209 1284941.287 1289301.402 1352499.666 1222006.676 1494937.823 1298655.394 1321634.02 1164412.853 1254443.678 2009377.34 1111362.647 1731876.688 1336757.107 1791634.62 986543.0665 2051091.703 22676240.57 1416185.264 1241468.339 2062483.26 1087510.838 975313.4713 13349722.66 1024733.424 1043857.909 1608502.747 1945460.605 1905383.874 1823365.579 3171716.24 1768698.245 1992866.811 1876696.422 1254672.122 850156.299 1129623.891 0 0 0 0 396979.7815 0 0 3086959.509 2344563.384 0 2285882.027 1927809.148 2923829.275 0 3252516.628 4988659.608 1728322.536 1822949.433 2681378.846 3597928.256 5786384.399 4985211.038 3564209.595 905468.5481 298352.2346 8170506.924 1538503.26 4872488.687 7247074.807 3173631.499 6250938.182 3759315.132 3838846.675 7788149.722 3751223.107 2753437.972 4760529.248 2844147.211 5674674.453 3576401.758 5758713.365 5037977.763 3021659.372 6426482.236 6374203.156 0 0 0 0 0 0 1667369.445 1482543.626 2679877.438 0 3522033.256 4251725.685 2607514.044 0 0 2817109.946 2655331.065 3646295.412 3214285.612 3926899.431 1654706.695 2457954.351 3518649.644 3980247.004 2623016.56 2281997.858 1792548.619 1666114.934 2691812.167 1569407.663 1299580.289 3330720.815 3895583.424 3361307.355 4261496.599 4218372.664 4265929.333 5907669.558 5013738.404 3386344.539 7473200.893 1760419.252 13450094.22 4365873.647 4000531.318 3103288.872 7816810.58 7104373.704 0 0 0 791476.8175 692045.3635 807279.7423 1617165.525 1793621.079 790796.4416 1018983.086 1750534.62 1038066.009 758263.3677 1935917.137 27729427.63 0 1228348.158 807695.0647 771847.4341 760786.1582 3066806.098 799563.5705 6634537.391 756310.4884 824693.0443 2406552.708 2645446.093 1096713.944 781141.5843 645059.9339 1466010.078 1121234.474 997628.8495 638570.9071 1167236.521 1448977.539 671082.0733 2372522.191 634836.3996 2113182.046 3827120.097 2264660.247 3035053.991 2450902.106 2654918.899 952198.2562 1544401.256 679318.4781 2894089.371 - - - - - 473.319 12.5 4 473.3513_28.5 0 0 0 0 0 0 0 3361481.111 2563080.708 2419276.96 4553090.243 4759860.102 4495832.722 2645274.101 2514438.361 3056885.93 3768989.807 2757805.279 4086870.065 3859924.062 3593390.626 3871300.019 0 7536578.69 0 0 4803347.221 6555620.671 2750535.807 4781971.845 4336523.405 4891535.105 0 3070026.215 3878283.591 6861897.057 3887368.671 4041305.571 2819206.823 4633082.248 3036275.744 4717220.29 3439782.527 3159652.642 0 0 0 0 0 0 0 0 0 0 3462610.006 1957757.488 0 4566060.458 3405159.995 2615761.588 2993929.542 2943700.699 4266022.06 2504867.588 3058652.701 4517518.68 4169122.804 2906828.633 3874447.033 3576598.984 5849616.109 4739438.998 0 0 3669754.831 5371972.394 5026020.367 3887709.635 4016136.895 8985321.097 3753362.118 3170767.275 4834036.176 4606178.387 3742181.175 5497733.024 2948107.051 4059101.366 3278204.107 2911683.249 3001306.994 4291521.793 0 0 0 0 0 0 0 0 0 0 3245119.616 4094930.342 2991837.36 2263334.337 4771808.783 7982809.923 8155898.528 3702070.682 3577720.985 2462892.86 3458116.707 5181784.465 5529244.416 3725965.266 3260799.861 6899800.411 2966603.551 3977409.779 0 0 3611300.165 3314020.481 3970484.751 1803076.912 3380429.755 2733341.711 4737849.64 2511583.164 2999268.457 4153639.228 5538769.409 5933577.153 4214306.708 0 2335855.186 3470145.442 4481553.962 5211438.904 0 0 0 0 0 0 0 0 0 0 4073022.077 3258819.052 1977250.391 2271225.516 3729065.72 2393436.16 0 0 6335758.399 2616442.179 5032246.605 3987780.435 0 1412989.337 5911640.754 4267015.506 6581979.464 0 0 4526785.947 3088779.412 4667072.596 4290864.186 5213813.362 5067809.741 5925910.306 4033434.315 7557539.572 5528243.688 3335697.442 3645915.638 3596485.81 4303516.991 2272991.802 1838712.788 0 0 0 0 0 0 - - - - - 473.3513 28.5 4 473.8799_69.5 0 938750.08 426998.9076 615749.3571 1115698.486 1145537.229 0 0 0 0 0 332340.5629 1686835.91 0 151580.387 406161.0984 135676.4327 0 0 203863.2007 0 0 698061.1198 0 698109.9933 822802.7579 417438.481 232131.6087 505752.7509 0 0 174304.3859 240573.2329 446132.344 291492.8766 0 566721.1917 417405.6555 305858.0444 524844.2436 370263.1326 404725.5299 0 0 404224.394 900051.3696 923245.5026 639395.0231 614578.0339 1436467.623 715093.6217 445209.6652 533340.5854 580896.4018 0 0 0 0 210870.959 734352.7692 516310.3001 376368.9865 1033725.33 621683.4052 388732.4116 306285.9307 0 463379.6023 408213.3628 233756.3549 202207.4866 0 611026.6939 501217.515 146213.6867 155988.2505 0 393699.6165 0 198173.7919 312642.9212 120972.7494 192552.4619 344492.1343 400518.6404 1333806.373 537950.3248 0 0 533716.9377 63850.35342 0 755369.993 694553.8631 545025.0102 110404.9438 1535760.359 1097962.195 798520.7832 752769.9493 342798.1693 814729.6332 311641.7483 0 1242041.6 0 122573.199 0 0 0 816825.9404 0 0 0 0 0 0 0 108532.0262 0 339113.512 295405.5809 0 455213.1961 0 0 574005.7417 0 469744.1144 1180910.545 0 245119.803 438720.8352 747152.6434 559340.4511 0 0 0 911041.3883 0 637692.824 666519.3859 1108927.57 975709.6842 0 475892.0158 606276.729 675801.7732 296642.5957 351842.0875 0 0 0 0 0 0 1048741.103 1542130.852 300176.4268 0 367877.6874 245451.1027 0 0 0 353519.8964 0 348085.9902 314698.0139 0 0 0 0 0 0 0 0 0 1585918.781 0 0 0 0 0 310730.5636 505045.3219 494410.3884 686463.3385 701403.2265 0 810231.93 C18393 Disophenol;26-Diiod-4-nitrophenol M+2ACN+H Unique NA 473.8799 69.5 4 473.9559_66.9 11157772.42 22927366.47 22478690.24 23909321.13 4463522.01 4061657.004 1982810.933 1484155.443 157785.7561 1816562.299 2765859.167 2276134.939 3166067.786 2498905.115 3117316.787 3555648.374 3668439.514 1784467.718 2242796.728 3691241.179 2926431.418 2328620.759 1970643.732 0 4575492.64 4877657.495 2412174.092 1775014.703 1881442.604 0 792774.1545 2516584.133 717545.099 2201987.627 2463785.083 0 4068145.321 1656032.931 452997.7202 3636193.411 1681429.422 564803.2479 2180637.757 1195534.716 4500231.958 4645888.872 27020166.87 24260811.27 34239611.4 31339095.33 21157773.17 21548694.24 2437933.241 2351627.971 4777093.287 2638076.458 1592480.825 3548906.579 1379756.865 2422721.71 3127000.967 22623725.94 3703790.936 889119.1071 1861145.224 3446043.966 11770174.63 3365469.37 2647692.319 2726826.927 190486.2692 1414843.257 2249440.378 2656327.693 5150105.993 2817733.556 3122109.594 2431045.762 3047710.047 469097.858 1065442.582 1702516.54 1597964.914 1342961.615 2893725.987 3258268.414 1561476.757 4219316.431 2799215.566 6326519.493 1656471.078 3411610.798 3552625.531 2975325.475 20732040.28 19774270.42 29915715.01 31962019.08 23134763.72 23731588.13 3036520.054 2679430.916 1338930.711 6126337.309 3051786.598 5128459.449 2135749.131 892234.051 3210300.38 894744.6007 4787930.303 1135578.558 844457.9402 3651777.106 962467.5194 1035115.513 1501219.649 731702.2268 1285981.83 2394707.975 2301418.947 3874203.532 2897297.704 4037396.729 9762652.616 2749062.619 3331195.276 1423601.282 2722882.529 11017048.33 3549433.947 1669755.95 1544583.72 1728936.247 928822.7939 1662635.204 1879058.909 1676601.515 2512610.163 859942.6608 3640752.946 3547451.702 23233536.32 22872677.12 31344611.15 28006797.85 22187732.32 21655667.87 2237744.97 2151766.56 3768857.748 575803.0389 2817792.908 319972.0205 460171.417 1053824.425 0 0 1894832.198 1074309.201 573953.4459 2303993.654 2053223.241 1474069.293 4834980.22 1944149.438 6684543.614 1561055.8 1926300.426 2323765.816 4508992.922 1901271.196 5563340.428 2331870.83 3038979.579 2314448.695 2302099.11 1260038.95 2698110.979 2473855.065 6374688.702 4122163.32 1219907.121 1408276.091 487128.5112 3222292.975 3636165.486 21589129.67 25478553.61 27746145.76 19545825.82 C10960;C11704 Triforine;DuP 697 M+ACN+H;M+ACN+Na Multiple NA;NA 473.9559 66.9 4;4 473.9643_41.5 8904575.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13400095.1 0 0 0 0 0 0 0 0 0 0 1134555.975 1055651.003 1067287.904 2065367.652 2544311.508 2658298.126 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5930686.457 2434441.907 2109672.792 2432233.283 2931785.41 2584416.661 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2541947.745 2352652.202 2377205.081 1989086.575 2045777.874 2265558.631 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2195575.502 0 1852897.102 8549184.423 C11704 DuP 697 M+ACN+Na Unique NA 473.9643 41.5 4 474.3243_24.9 2226537.037 2134158.148 2072958.35 2104995.477 2065945.165 2198344.39 9817225.422 15566551.84 18043249.18 15277358.69 24614224.37 21720649.69 21864923.78 15712890.47 14470582.77 13607377.27 11766990.78 13470998.47 19983368.52 14986653.55 16631466 20607126.16 2532264.241 37508073.06 2050910.584 1968991.469 23926716.56 32059484.78 14959774.28 21073539.26 21001006.89 26608398.76 4200781.48 17662961.95 17485949.29 37686921.16 21344303.54 15908570.09 14500892.91 25937061.45 17587052.63 21356050.69 13508118.04 17067216.3 2313734.652 2792058.866 1943290.147 1917206.655 1952053.741 0 0 0 0 0 18415104.56 8801471.317 0 23246869.23 15554567.71 13766028.48 15822139.31 16876106.53 24951755.28 12578523.89 17031728.89 24449019.49 21146079.65 14982188.27 23418990.94 18271543.2 31223382.57 26269641.9 0 0 21137803.78 25602997.96 26809827.06 16464663.63 20872665.26 16909008 17062324.68 20926945.73 28230942.97 18841746.33 21269010.07 16805229.47 16766751.09 18899636.14 17879093.06 15544533.01 18022563.14 22781530.01 484402.4497 530615.0042 0 0 0 0 0 0 323693.0424 268896.0714 16156945.96 18621337.48 11848983.83 11582165.13 19956902.53 34016930.61 36858489.38 20193546.14 16544218.92 12160888.01 19139992.68 24189195.83 27256152.29 19608520.56 19045893.27 29115030.37 18129320.27 18461097.51 282696.9012 234937.1244 16702445.98 19005821.87 17133263.29 8942506.422 15868692.64 17441075.26 23080027.27 14829886.45 14249427.42 17798658.96 26182002.77 29763661.39 15774407.77 15383775.18 11061045.99 17216013.05 19638385.06 23510778.83 844964.1243 688086.9786 0 0 0 0 0 0 0 0 20160732.29 14994669.39 9102463.586 12385736.08 16781866.3 9058411.633 9136816.097 13028981.88 25933285.05 14695945.93 24219618.1 21387361.67 0 10440726.16 24438295.84 21312685.48 25564492.76 0 0 23599090.17 15928430.51 20882794.04 18690547.97 24941953.23 28115103.48 26247424.12 22956495.57 31238140.52 27003732.7 14284058.07 17952288.8 18358866.05 23664561.63 13305055.74 10095186.65 0 0 0 0 0 0 C11998 Narbomycin M+H-2H2O Unique NA 474.3243 24.9 4 474.6692_40 0 4177179.368 0 0 0 0 0 1082974.309 487438.9884 0 0 523396.2528 960020.0652 1200301.759 0 0 4431314.979 2070569.891 986328.1563 1090956.75 0 565122.7906 0 1906351.187 0 0 301118.5124 909963.8062 1533487.987 5967400.341 0 365222.0743 0 1636062.161 1285440.983 3611929.649 276690.6109 0 3738703.311 859466.9864 988065.8655 202925.9367 3327510.273 1672418.659 0 0 2137464.809 2126460.629 4394304.462 5174293.029 1186417.581 3502832.985 1241947.867 153805.4288 1377860.664 2124287.19 0 4428205.132 717145.4734 770699.6502 3184528.857 310104.2184 1657388.356 2028430.02 680051.3577 0 604859.8302 1581346.391 0 874273.7162 1789340.985 332089.6964 0 0 0 1795385.058 1329630.892 2658149.288 1133785.633 3692692.487 1157137.775 0 700783.9306 817361.7453 1162781.591 1049174.124 1367392.546 3167520.54 0 2959358.951 0 0 0 0 1721357.637 1877011.64 6129467.393 4671640.232 2256882.31 2448989.596 0 700045.0628 1104960.483 3500482.255 1201550.858 1037703.912 310130.3558 1964463.407 802586.8995 0 1078756.742 778158.1394 4053961.75 4069231.641 0 2308556.002 1962353.983 3273622.649 1890832.047 1751539.164 0 0 341419.4337 832143.1842 944766.4482 1392918.223 3709975.528 582257.4945 0 1821371.397 634528.8571 0 0 1673125.179 2252481.004 0 1253255.921 0 2656420.32 2526694.67 0 0 1877353.184 2141077.781 4855801.297 4493776.441 1463278.609 1935284.413 0 0 502773.5409 0 1082948.412 764571.0446 868980.0027 148542.5963 3942510.007 5903536.156 2781697.881 0 576865.2732 0 563908.1561 492279.4643 0 0 0 0 0 3274519.735 4911649.924 0 1936542.895 1953040.068 117157.2351 2522285.761 0 4837481.666 294793.5364 1570864.689 433785.643 0 1547530.222 0 2279309.303 4241607.334 0 1991836.83 2287463.685 5009615.519 0 - - - - - 474.6692 40 4 474.7598_66.1 0 0 0 0 0 645183.0485 1486797.963 957055.4432 0 1152598.481 513159.9372 2518641.794 3850773.267 0 885051.2552 0 1073511.627 0 1756623.959 0 543969.2965 364953.2758 1913699.475 603267.7215 0 1543609.469 562409.0634 0 0 0 0 0 821601.3752 316785.494 475054.5879 0 0 0 811189.5056 711467.8257 1313842.698 3175376.01 729579.1165 0 875244.4661 0 825719.0008 0 0 6348622.794 1602590.537 0 1462986.677 975653.8706 2860061.216 765659.8048 469583.675 415740.8173 769642.1878 0 1839545.194 447227.1657 0 4245480.296 1749456.271 909278.4577 1994290.448 1205214.482 623414.5272 821885.1376 642147.8646 1570794.099 406289.2411 937741.5576 611614.0674 925486.851 512355.4674 1000463.583 345045.0794 2031287.853 786233.7622 1015288.642 0 254473.7191 1071528.154 338559.0213 1616442.451 467322.7375 416368.0865 0 766557.8329 690484.8989 1790584.604 1584320.224 396223.5621 2719044.65 5834157.724 3171841.992 2460668.709 1440917.45 1739846.023 1599916.069 363871.4006 752904.7273 1503754.979 1771107.141 2393285.907 205603.8609 0 0 901424.6711 1281152.847 2289519.828 3021706.271 569722.7653 0 1195408.678 2427680.578 505324.8841 1375961.862 1867539.605 3421196.601 0 0 228983.8222 1624961.287 487807.1737 1287523.133 926990.3906 3680960.459 0 622145.4837 1123762.142 0 1547714.093 173455.3594 164076.7553 391954.4723 0 949894.5367 1309677.596 1099476.578 2188478.612 2366696.638 7093258.785 4482511.286 4591276.212 4073673.927 0 0 0 1142919.474 665105.8714 0 0 781339.9262 0 0 1409745.822 362647.6358 855501.6408 528974.5693 0 0 0 2284368.264 921268.5769 936578.6087 0 0 0 473608.8673 823187.7223 0 2405755.738 814987.1963 2753537.36 4043764.656 0 377073.9326 822487.1447 994140.616 2203024.133 0 1051193.481 410914.5748 0 4941239.346 3163082.517 4847624.541 402668.9639 - - - - - 474.7598 66.1 4 474.8063_69.9 0 0 0 0 0 0 0 0 0 321738.341 0 0 0 0 0 0 0 0 0 0 0 358125.7304 0 0 0 0 0 0 0 0 0 0 0 0 0 6322062.571 0 0 0 0 305689.6235 930375.8879 589331.303 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 627883.3854 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3975731.105 0 0 0 384289.1286 0 580328.3202 2236045.824 0 0 0 0 0 0 352913.1311 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1859086.484 0 0 0 0 2234041.277 0 0 2125082.979 0 0 0 0 0 0 1563331.107 620772.8748 0 0 0 0 1890882.995 0 0 0 1286583.508 1477709.695 0 636396.5106 0 0 616039.3148 132903.3442 0 0 0 0 0 0 0 0 0 0 616751.3839 315627.5152 0 0 0 1165627.398 0 0 0 0 0 0 1418363.58 1498679.968 283649.7416 0 0 0 0 740914.4939 0 0 0 0 2213244.625 1400230.875 0 0 0 0 0 0 0 531488.0837 424657.0185 689081.7913 461060.4006 0 0 0 0 - - - - - 474.8063 69.9 4 474.8517_59.2 0 2945925.967 2937780.999 2399090.704 2253484.225 1341263.902 0 0 3074258.316 1162198.798 1316326.286 1890672.831 1586257.677 2110369.247 712525.131 2002271.965 384359.2277 0 1478448.792 2241103.538 916524.2898 2387833.892 577802.711 382010.9658 3502807.486 3533694.771 1850407.562 0 2031422.566 0 2197148.671 2631443.469 2961803.165 1210075.925 2542768.92 0 6755677.715 1824074.929 0 412278.7306 1242101.189 3500763.506 3183235.717 1310227.899 3543594.5 2991906.601 2724992.154 3202284.739 3011897.228 4878389.709 6317241.039 6798690.036 1641305.978 1521689.756 1049561.791 883578.1688 1083206.065 1260112.229 1224346.607 954736.8949 1180271.851 840452.1491 1596193.862 1022051.898 714024.7969 1143013.184 676806.8045 700908.1563 3005252.246 832105.9776 937240.8207 544018.5513 1270817.18 1493373.156 870897.3717 1823609.261 904944.7514 0 0 897909.748 2338474.194 1497552.359 2290713.617 793484.8866 1068280.244 2517497.572 763901.0998 993543.6658 1076253.402 1568349.48 894263.9402 849401.8217 1800065.445 1755604.448 6515669.208 6639763.574 4249286.988 4160069.549 5709496.522 5284503.12 1098106.643 1256278.572 1198766.909 1004557.467 782326.3213 1596279.347 0 1671931.966 0 0 695857.9637 1105243.891 0 245366.0647 0 533286.121 1122081.577 692801.866 440587.8533 1454424.357 968908.5987 1044906.701 1614772.513 633358.9342 1038871.114 2962331.114 1265983.869 755563.6049 562603.8069 5633971.52 1190097.876 570822.9085 2418706.71 0 1999423.032 514152.0643 1465227.203 2261312.072 2106479.877 1718888.732 1798828.222 1452177.501 5599789.041 5511419.311 3794752.267 3666062.417 2743227.721 2650858.775 320075.1867 653921.7054 2706953.195 3260064.113 1107962.624 644853.8267 652291.1262 980632.0472 0 0 0 732081.1027 2266567.114 1748090.033 0 0 0 664052.7622 568850.8977 677068.574 546075.4854 2485324.122 1776071.21 0 600486.6292 2720851.726 7052839.723 1589492.17 2417406.981 1059047.399 0 676148.4292 0 794197.115 1751937.95 2854244.332 1581028.042 819492.2787 1535462.161 4557147.601 4605671.367 4512691.142 3817409.677 - - - - - 474.8517 59.2 4 474.8958_68.8 2254117 0 0 0 1123081.282 1054686.332 0 0 0 682455.4793 599154.5667 545133.7734 1513392.676 219181.7084 0 1094368.656 560070.9002 902961.1475 944175.051 371752.8551 662753.5516 1357834.104 0 0 1887824.472 3317659.189 589472.6613 0 0 0 0 0 502047.1581 623482.061 168567.7194 0 746406.8229 0 0 0 0 1391781.678 1657194.23 790206.8683 3183596.005 2671126.057 1962141.327 0 0 227619.1533 0 0 0 0 0 0 723182.9813 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 807782.3946 0 727591.1406 1691020.02 1692404.985 0 0 601058.6134 383356.7332 0 0 0 724151.8718 0 0 0 712253.8323 1279063.127 953118.9888 0 0 0 0 753053.5324 0 0 1472475.779 1204687.006 332329.4051 0 0 646930.6313 0 0 0 1188061.137 0 1106180.807 825302.1544 0 0 1539471.051 363413.2516 0 872155.089 0 0 2189480.96 1064200.518 1015488.605 780534.9698 0 287867.989 1059848.884 900436.7124 836437.1593 275851.4432 1663366.78 0 1414892.517 2947011.344 0 496524.7447 692565.3391 520302.3742 978168.8619 930555.1741 0 931864.8434 0 0 0 592786.8335 0 0 1112122.74 0 0 0 0 619322.3718 0 779961.697 0 0 1347192.5 732973.399 2809240.009 1606068.84 1247609.559 454892.19 973594.9891 0 0 1364316.636 1081940.191 0 0 1136226.175 786858.9945 2143051.585 617299.8181 1513046.028 3038910.261 526290.3979 283758.491 476919.0141 404554.6531 668778.9641 742231.7933 1544608.861 1556899.482 0 0 0 1884405.674 - - - - - 474.8958 68.8 4 474.9343_13.3 0 0 17160.58236 0 0 26410.64463 25442.84312 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15749.12337 0 0 0 0 0 0 0 82810.11172 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11791.71947 0 0 0 7275.483119 14287.08536 0 23095.17754 34229.77192 0 0 15079.06765 28553.17597 14076.29489 15864.97778 0 0 17098.78152 0 14493.53857 16911.99051 0 0 10786.05522 16216.29523 0 12546.97969 0 0 13910.61185 12323.17747 0 0 18124.68629 0 0 0 9022.528388 0 0 0 0 19671.32307 0 0 0 0 17650.06505 0 17378.94565 20310.07688 0 366646.6382 0 0 0 0 208602.0627 0 0 0 17421.06129 0 0 0 0 0 0 0 27976.29236 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 474.9343 13.3 4 474.9345_68.3 0 0 0 322208.2915 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 862576.5216 0 0 623513.8967 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 495376.4482 0 0 441692.7151 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1391187.597 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 949446.8871 1878999.406 0 0 1404864.018 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1094117.169 0 0 0 0 0 0 0 0 0 0 0 874049.307 0 0 0 0 0 0 0 0 2214380.673 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 474.9345 68.3 4 474.9398_65.9 1935692.401 8581814.236 5456630.161 3708880.229 3411978.24 5331674.145 563677.1079 6990083.082 3529140.388 1735220.969 7523431.718 5642427.498 3884851.596 5123870.451 7199062.787 10180692.9 16359351.99 10906230.65 8951524.209 7862299.564 12545052.77 8553883.164 3942420.34 1996029.717 5437585.366 4566797.962 2169830.088 10333425.28 5628281.333 1204881.743 942145.7616 1844399.317 6459067.596 6662016.52 478985.267 3402513.792 8282974.38 5471612.214 468500.4485 689561.9181 636377.1661 1632843.631 11304455.18 2445987.062 1779347.189 4043661.541 348171.6551 0 13281120.93 26748040.89 3399222.212 2582755.666 4048058.016 4083287.486 7962564.395 12439598.71 5779178.142 4820186.343 4117160.07 5096683.51 4780701.226 3896129.712 5285211.005 3027567.771 3586700.399 3491567.466 2334368.521 5629467.058 3404364.748 5340744.64 2041417.009 2778693.811 2684831.465 2512106.869 2748339.129 5116676.557 5488092.901 2506312.443 3624297.559 4472039.31 2653789.046 2573945.2 3999734.553 2428409.661 7164069.286 2919570.089 2743574.981 2987198.421 3137805.687 3872065.564 3959174.902 9785915.594 3439289.737 2749213.626 2764670.443 2787342.3 14032063.32 9708885.915 2541829.34 1377601.258 2252121.472 1769397.193 8047468.813 2932896.504 3003393.89 2238107.208 2523844.758 2650783.277 2717708.418 2257380.401 9688374.561 11590483.13 2129507.729 11108221.05 3029738.662 4898632.685 8153491.069 3295855.071 3087306.965 2997212.524 2093549.307 2212498.041 3120315.478 4968928.918 18187945.94 14963506.15 2966597.333 3242103.455 9657144.196 17047097.09 3639230.578 3977084.161 3332723.561 2641695.943 3096031.378 3161509.719 3189417.491 3087235.357 3049946.986 2270118.748 2802817.34 2771311.611 2090969.479 1490383.599 13216061.27 14528890.06 1811047.545 2032799.475 2477671.463 2370878.273 5777209.379 2193872.099 2898314.339 2457457.678 3055095.455 3137840.647 2989499.759 4647850.416 15384971.95 3572195.229 2866367.202 4115032.775 2323440.226 3050938.844 2910883.371 3860117.762 8168280.909 2533472.707 2477033.805 3368888.401 18804174.2 3894898.85 3885748.819 8605450.653 8782133.302 3313665.069 7520098.336 4268862.705 2947751.407 8869130.923 3603925.931 3538426.428 4186067.913 3048133.451 2904100.227 3186244.762 2783324.786 2849648.322 1996595.4 16540105.51 3586754.265 C18966 Bromophos-ethyl M+2ACN+H Unique NA 474.9398 65.9 4 474.9399_11.1 289593.9093 370952.2522 253105.5749 359874.5711 397038.6586 412277.9866 532282.9873 435199.5915 441284.2888 540837.4674 640232.4352 592237.0319 561259.8073 514503.2362 535599.8697 782982.7319 852835.1735 583456.6196 870862.1656 793603.5864 837327.2957 705788.9549 709931.3363 601095.382 713407.5973 756283.9151 655419.5126 792242.1554 621534.3604 847946.1068 788077.2976 658439.8227 821320.2655 640757.5669 767235.4945 918376.5144 703615.1607 655073.3169 933046.6334 928907.1711 903881.2447 767556.8786 974443.8838 1089470.204 1011295.344 942701.5841 878604.5744 554460.534 855317.8001 913025.4578 867134.1195 665993.2498 1021095.999 967295.541 848904.5479 846459.6277 1050551.684 1029768.794 1038610.751 1054167.919 1025246.287 876611.8113 984717.1622 712368.4118 404674.4269 488803.2544 577744.3639 559902.8893 601491.8765 530430.7154 555475.6509 564603.414 507492.3746 630683.1304 550427.0297 666751.1232 580442.1121 474298.0104 614631.2996 513569.7127 607978.3807 545857.1938 552867.675 484776.9377 636616.9551 573860.3393 630844.3541 564170.4308 599843.9142 667402.4301 770810.3098 441454.7962 689553.2788 543080.0552 693206.1551 621658.2695 524270.6279 544992.073 580893.169 529642.9146 627687.4639 613914.4979 505967.3896 652589.2896 577772.9414 631989.8359 634267.2516 562596.089 760428.4066 577090.9166 266513.7987 527305.5036 737346.5937 492348.0113 593893.3974 648608.9716 699026.0134 811329.7293 746332.9068 707114.7991 829493.86 751484.3301 653248.7563 692977.5427 763067.2332 999174.0548 1078154.546 898476.2801 840482.5712 861177.0572 1018686.397 896916.8863 774800.8441 890715.3079 744730.3164 887547.5642 791073.9278 869342.6367 725611.5429 865202.9716 704413.5776 766797.4915 494940.2816 508525.1028 339166.9619 297972.0935 422706.6221 381320.8878 744372.265 735429.1401 480507.1983 691512.965 694734.4221 698716.8843 645351.5619 622667.9565 707150.701 631631.7823 408273.4824 824626.4364 781642.4598 733826.2976 299540.1059 420055.2618 566386.1047 731111.8487 634038.0175 800901.2134 771033.0753 870746.1092 786198.3046 961065.5267 834455.4292 858157.9798 875812.248 894611.6384 842349.0505 906428.905 1095264.646 762115.2515 987497.6411 854684.8259 904529.0208 796022.04 833209.4311 797149.7472 857923.0408 713270.2865 482276.3053 348724.8287 758870.1362 C18966 Bromophos-ethyl M+2ACN+H Unique NA 474.9399 11.1 4 474.9987_66.1 0 0 0 0 0 0 0 0 749271.5279 0 0 2497208.574 0 0 0 0 0 0 0 0 3032566.365 0 0 1117478.185 0 0 0 0 0 0 0 0 0 0 0 0 2378930.106 0 1050966.058 1128365.516 0 0 1487785.913 394295.0146 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1716031.082 0 0 0 1878885.36 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348676.42 0 0 0 0 0 0 0 837068.8395 0 0 0 0 0 4664964.305 0 0 0 336261.9923 407614.6502 0 0 0 0 0 0 0 0 0 0 488022.1972 0 0 519987.5036 0 0 0 0 443862.2185 0 382708.7355 0 0 0 0 0 467241.6155 0 0 468851.2664 0 0 0 0 0 499288.549 445074.8785 388212.1916 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238743.3161 2416701.745 340066.3972 0 393689.8786 0 0 0 1715473.616 576811.0767 0 0 230438.965 0 0 0 0 0 156744.3847 0 0 238726.6534 0 0 1538226.886 0 0 0 0 324592.4832 0 0 0 0 0 - - - - - 474.9987 66.1 4 475.0061_73.6 6836739.176 0 3213229.044 3934692.285 10910814.55 7873670.709 7594911.432 9511798.503 9757428.445 13749462.78 12809038.06 12807021.41 16597636.26 11108329.41 8215230.477 13435778.1 9433151.46 8130054.023 10214663.3 9792907.782 12359842.69 14334340.81 8011792.474 9671578.113 11116221.22 11381764.97 11115136.1 12089391.14 11303695.85 11841388.14 9972300.24 10140305.02 10687057.11 11695348.08 12251553.78 10383004.23 10617596.36 13331730.59 7905263.18 8801227.895 10655835.38 13817995.43 17206712.8 14214150.47 11420099.01 11183410.8 3809485.097 3654110.456 257775.4397 1851654.032 4575784.544 5121670.846 7098678.731 7017464.442 10870949.93 8973498.881 9911008.475 9680149.144 8851354.369 14511614.8 7196521.281 10816305.42 12473705.96 14524688.66 10740471.24 10110853.33 10199376.17 9468179.088 10348596.65 9562309.723 10400265.26 11104024.82 6070800.892 6249779.332 11015183.36 16661696.22 12245952.48 10174608.83 12509492.34 11515937.81 11076161.65 11698131.28 10682395.12 13257122.23 11201128.13 22287771.88 10115151.97 10900434.04 10078362.17 14134259.96 9027875.98 10721991.14 9806999.329 9486982.09 3956075.923 5398987.283 1587322.674 1292721.931 4769861.96 4600496.771 5572735.05 5444347.402 12437930.52 8880744.047 13888089.06 9870822.76 10248888.21 12761875.63 11597964.55 7571609.904 12549576.09 10759999.86 14561353.18 12134863.16 9179502.582 10933496.66 10447445.92 11922171.78 11145963.32 9255455.486 5635145.572 5178204.8 10611247.59 9130157.031 14085733.73 10687742.93 9503733.733 11648736.6 16905293.8 13970523.24 13752522.72 11705574.18 12240703.64 9495657.494 16865899.43 10470585.38 10669789.63 10201689.83 16081433.81 11961278.08 8989499.873 8858822.874 4435158.752 4492219.368 1559971.98 2150329.543 5551760.879 5392570.861 6040943.234 5880171.335 12590931.35 8149966.137 8788006.984 8500940.225 10537490.73 11745693.3 10782767.28 9903425.337 9854516.165 11389354.76 13918103.65 15242199.17 13307099.86 10677190.91 11501857.21 10355121.93 10349380.01 5854631.177 5805855.792 12588063.38 10741574.63 12014602.12 7168220.218 11042117.76 13476800 19557440.86 10508770.21 9272700.316 21128606.94 10397498.74 14904721.7 10318099.27 10879813.78 12260162.84 12439451.88 9832664.96 7864759.126 5370638.321 5803568.455 2357937.073 6733523.29 C18875 Novaluron M+H-H2O Unique NA 475.0061 73.6 4 475.0965_62.1 0 0 0 0 5447865.165 4863018.929 1609490.612 1226242.46 3095804.822 1435386.51 1599557.684 959593.4692 1250146.63 1909926.366 1498454.939 2252410.599 1967101.534 1734752.588 1549587.873 1145105.339 1384473.876 2784345.472 2746607.523 1710914.102 5053906.037 5171476.686 1576992.697 928032.2816 1908647.45 1647491.071 1730335.746 1452188.476 2462946.874 2377315.715 1839554.845 2960611.949 1558027.453 2286945.39 1459831.273 1880779.905 2260448.402 3337902.06 1964608.935 1739476.18 4593754.322 4974465.86 982181.1412 0 0 0 3965303.314 3583156.913 3474263.663 3472807.936 1768565.831 1140649.674 1187460.331 1743006.757 1614464.238 1042736.301 1321447.716 1556814.201 2443418.116 1684346.848 1848419.257 1436368.529 884981.9904 1325417.364 2032526.286 1104387.658 1645940.831 2017533.719 3772648.305 4335249.22 1370791.785 1653555.684 1745670.92 914179.9753 1284585.542 1282304.7 1117516.406 1470256.31 1905051.3 1612971.153 1726507.706 1526617.104 1214898.653 1658768.689 2119059.813 3015263.811 2853184.348 2540902.284 6055528.685 5817223.54 3047694.647 3909272.646 0 0 897063.0831 869365.3287 2968753.761 3395249.434 1252416.604 1480782.998 315573.2593 2056006.861 1238906.572 2445811.755 1693337.541 1195682.947 3323793.355 947440.4204 3732806.006 1945157.623 900900.5358 1917122.653 1325329.602 1711896.485 1494040.119 1201137.076 3159305.014 3530026.977 2050366.425 2358840.518 1520619.567 1826673.535 1503304.221 3182489.954 2553490.519 1541289.366 2807071.199 1715769.336 2694058.474 1749616.144 2883587.369 1708556.472 1853383.398 3095977.497 2676785.047 5513823.267 5289625.951 5201044.092 615015.2018 1566766.81 0 0 0 0 2147031.34 2094035.438 2567678.217 589058.558 961190.72 735946.1638 2668513.147 2350816.756 1607692.249 2145515.053 521366.6284 896529.6978 4354550.509 2365258.334 2612862.39 2495008.07 1050414.252 3738188.976 1726374.052 1724313.051 2567347.974 4486911.374 2759572.381 1200580.343 1223704.859 1304106.36 3042440.824 4263948.119 3387401.223 1635065.365 5128170.866 2374189.057 2237801.143 2274845.427 2454306.124 1676342.842 3014046.578 3639978.916 3838966.853 0 0 0 0 C08107;C10217;C10509;C10982;C11755;C16855;C19516 Cefuroxime axetil;Cefuroxime 1-acetoxyethyl ester;Cinchonain 1a;Ononin;Formononetin 7-O-glucoside;Cyfluthrin;Epithienamycin E;MM13902;Gonyautoxin 1;Pyrido34-cpsoralen M+H-2H2O;M+Na;M+2Na-H;M+ACN+H;M+2ACN+H;M+ACN+Na;2M+H Multiple NA;NA;InChIKey=MGJLSBDCWOSMHL-UHFFFAOYNA-N;NA;NA;InChIKey=CETRDCWBMBILAL-UHFFFAOYNA-N;NA 475.0965 62.1 4;4;4;4;4;4;4 475.21_40 0 0 0 0 1392927.206 1351104.959 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2795181.284 3421873.743 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2740045.855 2895396.667 0 0 0 0 0 0 642741.2869 1315084.254 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2084568.612 1988418.647 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3154929.409 3050328.185 0 0 0 0 0 0 820431.165 953469.7318 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1719580.567 1435920.894 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2182561.592 3083273.21 0 0 0 0 0 0 1236056.667 1197036.646 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1387815.651 1482121.122 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2260998.683 2771498.099 0 0 0 0 C07259 Sildenafil M+H Unique InChIKey=BNRNXUUZRGQAQC-UHFFFAOYSA-N 475.21 40 3 475.3259_22.1 933106.623 0 661223.2061 663628.6894 1845129.892 2050261.305 1559741.245 3874563.664 3465371.852 3797788.017 7067634.425 6936170.941 8083032.228 4567235.964 5047355.808 4479302.82 3791316.121 3899809.467 6501705.008 4770864.904 5048702.688 4866546.823 619798.1415 9017342.651 1867839.437 1646111.462 5414290.659 10332768.19 3926395.149 9061885.139 6552448.297 5900610.35 1009869.702 5115347.623 0 12650147.54 4936029.02 3896546.155 3918333.598 5268494.822 5907645.117 5476565.315 3174736.642 4433063.447 1703452.649 1928724.257 482782.1588 453889.3126 1347116.084 0 0 0 3254378.648 3016352.579 6004203.263 2610946.955 1903787.011 4853863.123 2133668.628 3423561.196 5149593.035 4850535.99 6368446.912 4269386.502 3362649.91 8303335.211 6429515.663 4973510.473 5820792.01 4744848.678 13120740.86 6631838.819 2715650.005 3666877.828 4803939.145 7656230.47 8533315.72 2233708.429 6139190.061 3861732.442 6509259.058 5454095.985 5745681.729 5809739.764 7393644.138 2098723.753 5150733.912 3747706.075 5298098.036 3012469.438 3987506.7 5561870.66 2489226.672 1851475.595 0 0 0 0 198071.3428 179024.7305 2191913.913 2083971.381 5090389.735 6178651.803 2794050.139 2844151.874 7542201.19 11203423.24 12858555.2 4140809.875 3040189.272 3089297.653 4733616.157 5222446.955 7434066.964 6014255.531 4253910.263 7789138.646 5825416.385 5118219.718 2173173.648 2888060.844 5411291.257 4935360.411 4665503.931 1779032.373 5773441.988 4150101.601 5932073.167 2689117.394 4034936.249 4114190.115 6590483.572 10340268.5 3150035.099 4201129.657 3767556.026 4812517.268 4197038.859 6887053.233 3005727.628 1515250.669 177817.8434 210392.8737 0 1046434.375 0 0 1323150.009 1173034.703 5810273.67 3028669.316 2421791.489 2424584.554 4935992.175 1608644.324 2552603.528 0 8327568.429 4217304.887 5203282.886 4475640.798 0 0 0 6149488.824 6833709.221 2403648.022 1652293.679 6611116.14 5320006.779 6222864.847 7180767.102 4312543.054 8110123.013 6962844.085 6468671.103 13496217.42 4669402.754 4220225.864 4926685.459 5526997.77 5822863.144 4031883.942 2465863.558 0 1781523.204 0 0 0 0 C10798;C10821 Cyclopamine;Solanocapsine M+ACN+Na;M+2Na-H Multiple NA;NA 475.3259 22.1 4;4 475.3642_28 3924591.04 1807257.77 0 0 1329335.071 1245470.98 2799562.052 2088792.132 1439574.528 1368917.495 1802766.317 1923499.423 0 1956535.679 2892032.471 3022847.192 1272278.639 3218381.836 790712.9891 1226982.974 0 1492806.178 13689207.67 2484041.76 1128775.763 1060828.467 2327182.158 0 1618769.583 10138602.92 0 0 7894524.348 0 166656614.4 7304290.887 0 4220363.172 1602761.873 1499474.918 1177481.012 4457049.102 14728451.19 2615761.077 1816319.183 1686845.402 0 0 2883785.246 10325043.82 0 0 664584.2985 624804.1678 1735648.372 3596239.621 24836279.37 57465136.5 168736989.6 1973839.036 1772392.49 1850824.817 8700891.863 14815915.95 3819752.769 1586097.127 2652010.434 2029632.387 1288588.685 2041192.853 3920017.241 2082602.005 938646.8085 769239.6194 20471158.19 0 0 6004221.076 947997.3486 5485393.813 1796663.777 2438949.803 5059389.78 1669221.176 2062139.686 3683595.005 1827602.011 4057328.286 2029950.075 3842812.284 3468524.298 5044919.914 1925580.637 1777352.911 0 0 15545384.31 2056431.909 0 0 0 0 4955859.527 6963470.886 22029538.13 6419102.008 0 0 9960562.14 0 3128620.315 13132054.42 7657867.015 17395222.41 0 6622222.488 9512077.734 3956499.808 3839206.839 12477971.19 0 0 0 5757845.936 7401473.83 4726224.037 15526552.08 0 0 8950386.194 8077109.919 7216532.82 18014647.83 2495462.554 15339866.24 6869480.288 45351417.08 8753839.259 11598608.3 2591242.461 12763964.05 11701483.01 0 0 3328078.681 0 0 0 11878259.06 11348800.04 0 2577196.272 0 3391803.387 1335264.9 1176484.323 107653116.8 35372059.54 0 0 0 0 0 0 0 0 0 12813730.02 11725233.32 0 0 0 0 5816411.305 0 0 0 0 20427122.74 7264342.201 0 3892582.559 9434537.073 16560350.72 1192853.227 5261003.802 4282695.686 0 0 0 2812063.78 - - - - - 475.3642 28 4 475.3779_26.5 11913649.07 7862069.27 3841438.657 3579950.344 1464194.145 1575512.817 7050794.936 10074248.25 10790850.6 10534850.79 10843826.91 7231119.476 9740201.524 8049177.402 8315683.305 11228865.71 7816664.43 7831864.477 9975753.705 8948313.988 10684042.05 6183351.129 10541696.81 8011223.974 1589472.741 1497623.044 7738900.057 12942288.62 7675557.72 2910100.755 13708967.34 12466696.82 10284270.12 11957564.05 0 3239631.36 7247841.396 3642406.879 12021760.71 9070882.883 7581065.29 5075717.22 4717606.283 5105998.586 1413782.121 1247253.685 2994087.756 5446372.665 7947376.569 9516786.162 9754302.4 0 1136939.506 1619853.884 1626900.748 11268188.93 6706785.285 0 0 7622728.25 8329392.399 6705055.565 6170561.621 12367246.07 7935913.15 9567725.822 8594862.053 15325479.54 8782063.329 9128054.065 10280911.08 6852190.839 1669735.725 1381506.756 7949467.302 10416685.66 6839324.388 7935909.595 9543040.074 6765962.745 11187563.17 11628713.03 7825086.603 7636490.175 5748781.551 11387861.19 6147300.651 8721608.428 5150897.039 10310581.78 8076625.666 6212646.091 1722124.653 1219175.299 6321456.144 2317551.057 10759654.62 10686774.03 8075848.449 2169789.062 2062361.933 2208882.805 8333867.024 7631320.768 10419735.15 11247462.91 6179080.579 6789823.274 4667299.534 9267795.819 5040625.067 6706199.198 5733601.862 6598838.517 8477270.274 10214718.06 7525444.624 6363449.934 8102455.093 7463088.676 2067431.143 2297435.208 11156268.24 8429741.478 7723562.31 8289999.572 11391237.69 7629560.218 8128242.958 8185835.42 6817407.789 12120684.49 6673218.345 5699646.653 8466914.939 7353014.492 7702851.641 8639897.42 10711806.37 5690521.563 1761161.151 1669936.135 24317606.24 3693299.444 13012726.5 9071676.444 1573223.132 3836238.741 3071058.325 2764740.227 9986638.784 7991524.27 8596651.857 6339926.717 6558976.896 9459268.33 0 0 10930456.84 8856311.689 11434552.43 6507039.88 0 0 0 10954251.75 5947243.896 2572423.547 2405507.501 6099685.35 8624862.184 8078373.149 7552716.949 5113881.805 5056542.454 9169722.456 6498963.841 5465922.417 7775004.277 8944840.713 8377228.263 6243790.747 9221763.567 10439083.5 12723832.04 1862065.365 2212695.593 7394309.714 1777648.999 10427784.93 17197408.87 C08634;C08789;C17419 Sapelin A;Bryodulcosigenin;Soyasapogenol A M+H;M+H;M+H Multiple NA;NA;InChIKey=CDDWAYFUFNQLRZ-UHFFFAOYNA-N 475.3779 26.5 3;3;3 475.8376_26.8 0 0 0 0 0 0 0 0 261421.9092 0 0 0 1028918.466 0 0 0 0 0 0 0 0 0 0 1799214.023 0 0 0 0 0 12675079.37 604298.5145 0 0 0 0 8646402.363 0 0 0 0 732844.0093 0 0 0 0 0 0 0 0 0 3892668.849 0 0 0 2663695.212 0 0 0 0 0 0 0 0 0 0 0 0 0 3224379.809 0 2267285.336 0 0 0 0 1273856.659 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 643014.5171 0 0 0 0 0 0 1531535 2290684.673 0 1855722.75 3509018.281 2471871.463 0 3395037.224 1252441.964 0 0 0 1335126.395 0 0 3226971.101 572256.5928 0 0 0 0 0 0 0 0 582450.5637 0 0 0 0 1861235.356 0 4318263.063 0 670333.7491 0 2377605.069 1997478.661 0 0 0 0 0 0 0 0 0 0 1275383.254 648678.3474 506255.7951 0 0 0 8560553.963 14664769.18 0 0 0 0 0 0 0 770052.2847 0 0 0 0 0 581118.9691 0 0 0 0 0 2407056.55 443361.0228 1177243.165 0 1104678.074 0 0 0 0 0 0 0 0 0 - - - - - 475.8376 26.8 4 475.8515_26.3 2136971.042 464101.4215 1640760.718 439527.3356 0 0 1267877.146 1301586.862 1948128.636 1281525.611 2570539.355 2308872.983 1823952.084 2321259.352 4381108.4 839456.8642 1410838.39 2587872.019 2427382.012 946974.2323 1899767.839 2237463.931 0 1618245.461 0 0 755722.9106 5812027.6 958536.6439 0 5200713.291 2962481.668 0 732403.2644 1227715.297 0 1142880.253 984157.9039 1231064.936 4559728.442 2272849.424 2168904.699 931176.6513 1428431.811 0 0 1398909.728 954702.3931 420033.9644 616474.8786 0 0 0 0 4933431.773 2413592.513 0 2084766.492 1785672.008 1846077.104 2882562.589 1025148.337 4853457.898 0 1129521.622 5723053.139 2212536.193 695088.1889 5078680.604 272378.9609 4707222.616 1820378.812 0 0 2018088.667 1488201.127 2479924.82 1408669.194 2413164.279 629712.5547 1480809.128 1536567.932 2252903.625 637984.6548 1662221.515 984910.6507 556103.1063 1423060.88 1431281.46 2369617.942 1672623.441 2354431.943 0 0 0 2213768.429 374509.2168 256880.9718 0 0 0 0 1140365.31 2938745.039 0 1110415.79 3978661.173 4976395.06 5973677.241 3001318.552 1236155.158 2639381.865 2744622.892 3413024.657 3012786.956 2312164.773 1525939.545 2612691.875 2982485.52 3806180.544 0 0 3083438.644 926227.6567 1849637.034 495968.2418 1793922.573 1403534.991 1201569.574 0 2201380.958 3975073.572 1400297.98 3124147.878 656436.698 1213424.776 409129.9565 4453542.626 2990910.313 1547174.614 0 0 0 2055983.52 0 2961410.853 0 0 0 0 1133951.591 276746.3563 709515.4683 1239357.54 2296822.867 600191.8426 0 0 1445374.938 1714168.25 1922356.273 688383.4497 0 0 0 2093388.001 3047973.35 0 0 2228569.156 1866591.647 3679918.509 2131333.868 2991376.286 902645.3178 3650226.75 1902501.57 5464760.925 959540.9116 3514887.072 3186784.811 4332926.699 819425.5028 1154112.687 0 0 0 3573726.539 2946700.162 0 0 C19002 Iodofenphos;Jodfenphos M+ACN+Na Unique NA 475.8515 26.3 4 475.8761_68.3 1026166.809 0 283925.09 344486.8945 568458.792 622443.5093 0 0 0 0 0 0 3398941.541 0 0 0 0 0 0 0 0 0 516887.1553 0 658354.4751 553920.6119 0 0 201616.9607 0 0 0 0 0 0 0 293200.7511 233739.4573 191234.2948 224625.0262 0 1796260.239 0 0 612643.5695 613664.6516 312441.7034 314156.162 160246.7778 269032.966 377331.8252 491360.5429 297425.8906 333361.0926 0 0 0 0 0 3243796.728 0 0 0 2546083.354 611141.5149 0 0 382902.7284 0 258129.5018 0 0 405730.7584 418220.681 252442.7961 0 0 0 0 0 0 0 0 0 0 1044781.59 365183.4837 0 0 456938.4213 0 0 651459.3695 539644.0097 1781938.29 110407.5265 0 212373.528 419803.0816 621060.9886 270959.4972 318427.5864 0 0 4749115.57 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358452.3633 264390.8962 306637.0944 0 0 0 0 0 0 0 0 0 0 0 0 426354.4075 0 0 0 105352.4389 0 630144.6865 517924.1826 289906.6845 280768.1895 227108.0208 0 0 0 203334.7759 213388.7607 0 0 0 0 0 0 0 0 0 0 0 572795.3517 0 0 0 0 0 273095.9331 232420.7531 0 0 0 0 0 279470.841 0 0 0 0 0 0 0 0 0 0 863932.5817 1306313.802 702278.0325 329054.112 0 1367349.387 - - - - - 475.8761 68.3 4 475.9271_71.6 1397887.422 0 0 0 285660.0688 746149.2036 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212154.2017 294473.0875 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 679814.9598 0 566497.0518 510166.2113 651479.6029 651775.8128 633839.2519 655608.7343 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256659.3928 0 0 0 704692.2756 477050.2768 611270.2274 881569.7768 645153.3894 794464.3005 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 943202.3226 0 0 0 0 0 0 0 0 0 0 0 0 154284.4999 0 0 0 0 0 0 0 0 0 0 0 613318.1456 756355.8377 461758.1513 832643.1829 1287050.32 898380.765 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 500405.9755 0 0 0 0 0 0 0 0 184804.4132 0 0 0 0 0 0 0 1479831.444 0 0 0 0 383514.1397 736049.967 652155.6361 1229989.935 - - - - - 475.9271 71.6 4 475.9435_12.2 0 0 30782.92486 49898.79637 0 0 0 0 0 0 0 0 0 0 0 0 188472.238 46507.16428 38649.40763 0 0 0 0 38026.55106 0 0 0 0 43685.32448 0 0 0 0 0 0 0 0 0 0 0 0 0 51787.17675 0 0 51515.48771 52282.67908 43903.71342 0 0 0 0 76175.3645 66646.40274 75908.97425 0 73625.44935 0 0 0 0 59232.39901 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43161.92566 0 0 0 0 133274.4785 93428.26694 0 0 0 93963.37862 73366.00681 0 0 0 0 117184.0205 0 0 0 0 0 0 0 0 0 0 0 41865.28376 45902.91871 53583.70278 61313.47286 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98618.54787 0 52865.61237 0 67274.1799 123969.5515 60256.56253 357356.7272 70228.9271 83499.68316 72857.47199 107242.3127 72905.34468 56444.56012 66528.25653 93997.53404 78692.37404 0 0 0 0 64323.88598 0 0 0 - - - - - 475.9435 12.2 4 476.0108_78 0 419691.2788 0 0 1173327.565 1193972.859 0 593178.9662 91530.93359 1014296.299 1150683.882 615003.7533 1053584.953 902530.4457 387544.9234 1098990.206 340584.9394 352761.7363 633564.9777 218129.3696 635700.5171 1293384.698 542193.2331 561838.4078 1350122.426 979176.5537 835929.6019 563854.0562 1291741.975 0 922359.3095 856117.5223 623858.4288 1328726.349 969494.0447 0 586131.5937 1149196.186 180595.1615 600387.5288 1218879.061 1340464.881 1401217.263 1434407.348 1083664.19 1119832.442 0 0 0 0 0 0 503407.9197 319111.8901 905792.4974 681332.8081 661833.9696 758881.3209 771573.0388 392921.2433 518433.4755 982945.857 1147505.956 807089.9977 549654.6896 1112378.907 761957.5221 637251.3274 1701807.982 451831.6397 787721.129 1401793.149 360497.3406 799700.4477 599933.8937 1033780.148 825749.0891 759428.5424 1095932.673 844375.2199 914149.1424 1067987.296 703725.0662 765928.1552 415125.476 1274725.774 605603.8723 640437.6471 315918.4538 1615558.61 700883.3349 547804.3993 1206899.9 1146131.348 0 0 0 0 0 0 593857.2238 535462.5835 1066464.377 711929.3679 645155.9641 545750.8323 494239.8173 946300.7506 1061266.772 1106667.566 370735.0856 565294.9178 1065802.54 1052648.747 333066.8517 598408.1309 1079631.005 1275579.344 585347.1462 1245320.157 320143.2696 256493.1018 757041.2047 519091.1003 366700.2201 919129.5846 947776.8005 866287.3273 661607.7497 622682.4873 1456334.737 1213601.704 684160.2124 998822.4566 1095780.67 1270170.453 692848.3376 556477.4531 348385.0244 1420520.204 1228845.663 867147.6159 0 0 0 0 0 0 555494.524 257275.2679 1088297.913 949700.6471 512203.9592 870959.3291 601298.1899 1299179.679 0 0 514519.0207 445300.6876 1114659.858 937346.3181 0 0 0 1174413.337 1004400.336 614767.8472 381578.8601 712963.3662 1771490.962 896462.4451 584188.28 512076.2023 353666.425 594141.8289 1091716.807 608778.0486 602225.988 486857.1732 914354.9896 601093.9101 1068832.545 1399355.595 1292017.734 961356.0897 1101224.028 0 0 0 0 C06626;C18563 4-Ketoanhydrochlortetracycline;4-Ketoanhydro-7-chlorotetracycline;4-Oxoanhydrochlortetracycline;4-Dedimethylamine-4-oxo-anhydro-7-Cl-tetracycline;Bensultap M+2Na-H;M+2Na-H Multiple NA;NA 476.0108 78 4;4 476.0417_93.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 986090.3987 0 0 0 0 0 0 0 0 0 0 413653.4097 0 444706.566 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206976.7543 0 0 812287.9999 1074368.143 0 0 0 0 0 0 0 0 0 341493.3481 0 0 0 906183.7305 0 0 540905.322 0 245086.3457 0 219144.971 528277.0606 563550.4861 0 786162.4297 487689.2639 0 1203756.558 425171.3363 0 383783.2881 0 0 0 0 0 0 0 0 0 0 0 0 519313.3149 1009678.227 484520.1679 0 1476858.739 0 1276367.3 0 0 725018.2695 312965.5134 0 0 299495.2913 588642.5288 986076.2921 0 0 349220.2507 0 649344.2706 0 379910.4142 0 0 655344.1743 0 1002624.708 459211.9164 0 706573.6689 975368.6495 138529.7402 596725.2503 1081172.325 0 0 0 0 0 0 0 0 0 0 0 0 0 219081.1108 0 870393.8373 405609.7239 0 0 279364.0731 431657.9858 1810529.032 1281533.39 0 0 0 0 435908.163 0 0 826253.2388 964569.8853 566378.1391 119260.729 229344.627 1081610.102 871860.0099 0 362266.5338 988020.9535 462233.7175 818273.0002 551197.2202 621942.8199 794003.2882 625664.5718 0 0 0 0 0 0 C11748 Flucloxacillin;Floxacillin M+Na Unique InChIKey=UIOFUWFRIANQPC-JKIFEVAISA-N 476.0417 93.1 4 476.2482_30.3 0 4973100.098 4370931.412 5669260.847 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3195758.627 4247337.659 0 2580589.725 6897293.691 6930693.227 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6739906.289 6865064.529 0 0 4659561.782 4522577.814 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4002826.937 3639915.596 0 3005603.724 4512543.497 4923706.432 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3763032.485 5163955.143 2902546.848 0 C07005;C08174;C08183;C11851;C12153;C12656;C14625 Flunisolide;Flunisolide anhydrous;Dexamethasone acetate anhydrous;Triamcinolone acetonide;Zn-Bacteriochlorophyll a;Zinc bacteriochlorophyll a;Epothilone A;Paramethasone acetate;9alpha-Fluoro-6alpha-methylprednisolone 21-acetate M+ACN+H;M+ACN+H;M+ACN+H;M+2H;M+H-H2O;M+ACN+H;M+ACN+H Multiple InChIKey=XSFJVAJPIHIPKU-XWCQMRHXSA-N;NA;NA;NA;NA;NA;NA 476.2482 30.3 4;4;4;4;4;4;4 476.305_30 2976932.047 30845005.22 6015383.25 6244450.989 6632250.805 3519802.095 3759047.505 1978507.527 1921603.98 2249808.449 0 1720582.564 2788990.958 0 2513113.543 2580778.219 0 1967085.752 2957426.199 2268308.151 2553076.637 2159923.142 1606660.339 16562983.28 3483237.195 5162268.666 2371389.349 0 0 39635180.49 3122953.581 11473991.44 0 2186041.082 0 101767222.4 0 2890699.696 1849594.914 0 2232984.211 3107846.761 9656762.539 2718884.148 7567937.196 8046767.337 5775161.074 5763264.25 28132454.57 43209865.06 7626631.384 5886948.311 6677702.481 6368231.605 6813603.332 11822081.97 2690920.362 0 0 0 0 7571404.685 10136052.4 0 1217011.922 0 14128642.88 1203652.899 0 419884.2954 12679088.16 0 6395358.156 7161318.18 1334402.573 0 0 866554.007 0 0 47701565.97 0 18174350.68 17090835.95 0 90047208.35 0 1419311.245 651008.0323 0 0 2688039.257 9773663.502 9608348.774 5471382.144 6282465.375 41716721.51 61922923.29 9581137.721 8892372.493 13415026.81 12634438.5 11398667.13 0 0 0 0 2444702.593 2689718.896 0 3775612.228 0 4869433.826 3048854.975 0 0 4771176.11 3353938.463 0 5010469.36 13228619.98 13822159.43 0 0 0 0 0 5382680.123 0 0 16609234.62 6033460.234 16396226.15 27030150.36 27216636.4 7012511.27 0 0 16150298.83 0 21402359.6 18747876.77 10662204.27 12023261.03 69838700.42 24406187.93 4214850.228 3456658.712 2044913.836 2094386.417 0 0 0 9032150.291 0 0 44297350.41 52361931.46 30792891.59 36784255.04 0 1816834.038 68380212.72 18444486.18 46837882.76 0 5042335.841 2020039.373 2111964.615 0 0 15720961.27 0 23703200.18 0 16684345.69 0 0 0 0 0 0 0 763898.2323 0 3492376.768 3821453.065 3921494.643 3093687.18 26778580.33 822291.11 C07657;C15823 Netilmicin;Progeldanamycin M+H;M+H Multiple InChIKey=ZBGPYVZLYBDXKO-HILBYHGXSA-N;NA 476.305 30 2;2 476.3257_17.8 0 0 0 0 0 0 0 917844.2825 0 765955.1461 0 627003.1034 1839811.886 0 0 0 0 960553.6826 2339679.852 0 0 1289083.759 0 0 0 0 0 0 0 12466656.98 1781784.66 0 0 0 0 0 0 0 557246.4861 0 1075829.199 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 711940.5125 0 3645334.467 0 0 0 2202819.042 0 4761267.154 2600290.553 0 0 0 0 0 0 0 2987416.517 2795009.451 1641138.874 2721725.455 7576703.634 0 0 0 0 0 0 0 0 0 0 0 0 1497683.966 1803181.805 0 2742964.537 2179667.628 2815330.585 0 1869287.056 119587.1681 0 0 3072093.302 2050675.073 0 7377123.378 2898915.673 0 0 0 0 1470991.04 3788910.24 0 0 8773868.508 0 2064561.874 0 3642228.006 0 0 0 0 0 0 0 2645866.645 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1131457.38 0 9922183.242 3942178.988 0 0 0 0 0 0 0 473840.5876 0 0 0 1725978.935 0 0 0 0 0 0 1525655.687 4008288.271 0 2953144.109 0 3300312.735 0 0 0 0 0 0 0 0 0 C12786 Dinoprost tromethamine M+H Unique InChIKey=IYGXEHDCSOYNKY-RZHHZEQLSA-N 476.3257 17.8 3 476.3573_18.7 0 128944.1994 0 0 0 0 0 0 279727.2491 0 0 179737.2772 0 1987493.769 370672.0495 1365496.365 906171.4025 383250.2196 255396.3293 0 660301.517 227284.5016 627449.5486 806246.6288 0 0 769633.273 2169548.903 422833.8983 11276014.86 1218423.266 213346.4422 938896.4882 301564.7296 3002591.687 0 867814.0934 492044.8716 289009.8864 0 0 0 0 0 0 0 86707.20924 108262.4246 185008.373 0 0 147568.2107 0 116487.471 0 0 0 0 0 1287883.215 0 531970.4846 274143.4784 0 233270.3559 0 1288069.078 1480391.867 1723758.893 1808378.08 0 421082.9233 0 0 0 217117.0573 3162021.7 390258.5629 2603777.43 532397.7835 0 0 2374465.035 1166830.143 1773636.58 216384.3448 100922.584 191803.218 1632627.016 446816.1226 538963.2425 259814.7226 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2127935.325 6267643.538 2256429.187 0 2143619.402 753692.498 0 1678935.402 2666805.281 1520159.018 0 5899743.957 2768725.687 0 0 0 0 0 2257979.032 0 1959837.63 259790.9152 1974567.339 0 0 249600.4806 0 0 0 0 0 0 0 3773072.48 0 0 0 0 0 0 0 0 0 0 936031.8367 0 0 0 2290027.729 0 7136863.142 0 0 0 0 457053.0656 0 0 0 0 0 0 0 1710312.875 0 0 395851.6633 0 0 0 1871632.164 0 0 4300646.509 0 3006224.277 0 0 0 257354.0216 0 0 0 0 0 - - - - - 476.3573 18.7 4 476.3707_30 0 1558663.148 0 641976.9961 0 0 848078.1005 0 0 0 0 0 0 946436.1595 0 0 811796.3327 0 0 0 0 0 2922006.415 0 0 0 0 0 0 0 0 0 850547.1383 0 45924389.83 0 0 0 0 0 0 75833.42764 3645340.103 0 0 0 1236634.176 1185698.379 1049478.343 2929018.438 2305456.815 2282809.155 0 0 1137862.874 1933164.958 7489394.793 16834508.86 56680251.19 0 0 0 1920516.24 4377582.153 1169527.405 0 669567.6176 0 0 0 0 0 0 0 6329946.47 0 0 1194144.356 0 0 0 0 1208985.261 0 0 0 0 861062.9864 1523476.405 2520066.847 0 2646027.163 0 0 2289212.644 2981607.954 4055985.699 3141524.847 7219168.77 7499473.721 0 0 0 0 0 0 0 0 0 0 0 423975.3776 0 4968000.911 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1105476.696 0 0 0 0 0 5708273.584 0 0 0 0 2105586.212 8189175.952 5535612.989 3492484.164 6194461.287 9206962.392 10193461.86 2102755.773 2071287.729 0 0 0 0 0 0 24220501.82 0 0 0 0 0 0 0 0 0 0 2112714.806 2287345.465 0 0 0 0 0 0 0 0 0 0 0 0 0 909494.169 2134573.731 0 0 783250.619 8912204.688 7774574.823 6096798.753 0 C01301;C04554 3alpha7alpha12alpha-Trihydroxy-5beta-cholestan-26-al;3alpha7alpha-Dihydroxy-5beta-cholestanate;3alpha7alpha-Dihydroxy-5beta-cholestanoate M+ACN+H;M+ACN+H Multiple InChIKey=USFJGINJGUIFSY-XZULNKEGSA-N;NA 476.3707 30 4;4 476.3812_26.5 4946125.615 0 0 0 0 0 1865804.984 3591537.654 3104059.088 4269130.317 4021017.612 2182828.959 2777732.689 1215292.109 2091084.787 4614368.192 3620703.219 1994627.019 2897309.388 1982777.993 4120976.59 2079132.767 3359148.317 2286147.309 0 0 2073333.319 4757547.6 2806466.857 0 5486034.634 3580991.061 3344083.522 4017607.626 0 0 2395855.999 0 3255571.01 1895413.129 1792192.476 0 0 0 0 0 0 0 0 2498793.832 0 0 0 0 0 3238590.708 0 0 0 2384427.343 2763233.626 1391897.466 1801002.077 4465524.56 2534787.445 6820695.631 2055071.903 4784466.125 2611485.32 2440630.973 1644252.354 2683166.364 0 0 0 2718097.804 4318436.456 1559785.06 4557311.927 1351817.476 0 3042544.079 3376820.128 0 1269653.192 2873996.714 1480803.326 2756349.586 744263.034 2606826.051 2281842.616 4007911.002 0 0 0 0 2913777.763 2528306.514 0 0 713667.4654 606096.3596 2424206.734 2158326.515 3228426.652 2968618.161 1711221.543 0 6239871.76 2115639.663 0 1631218.126 4111812.043 1893043.757 2751135.572 2258244.824 1566272.645 0 2029337.625 1688469.432 1142494.802 0 3310970.466 4275447.318 2036591.757 1586674.912 2834947.294 4805794.491 3126064.138 2009271.879 1296765.817 3143365.038 0 0 2267828.341 1574101.184 1970159.416 2000236.506 2762707.982 3356431.631 0 0 0 0 1529832.806 0 0 0 1322383.782 0 2307909.198 2519648.855 1724081.837 1885737.937 1581632.511 2549264.122 0 0 2011239.924 2359917.911 2283691.097 1560844.144 0 0 0 2327994.27 0 0 0 1642099.873 1574758.623 0 2127701.334 0 2167415.834 0 1902002.847 0 2097959.456 2718392.205 9990690.799 0 2402113.058 2092472.166 2889945.004 1380821.772 0 0 0 6677604.304 3135053.016 - - - - - 476.3812 26.5 4 476.6211_56.1 0 4478955.667 2932845.648 3158430.55 0 1252714.969 0 0 0 1797139.453 0 0 5008888.127 0 3122804.176 0 0 1882621.536 1464693.462 0 0 817853.2888 478520.4595 0 0 0 0 0 0 17156115.62 0 0 5235525.913 0 3711794.818 2311166.341 0 0 0 0 0 0 1570822.005 7249339.064 0 0 3374303.08 3542768.724 5301102.318 5865608.956 4948492.706 5473192.384 0 0 0 0 0 0 0 0 0 0 0 0 0 491568.6286 0 0 0 0 0 860390.844 0 0 0 0 0 0 0 0 0 0 0 9482529.019 0 0 0 0 0 0 0 0 0 0 5388013.706 4971278.034 5140801.408 4807035.553 6634770.187 6078106.991 0 0 0 0 0 0 0 1800639.749 0 0 0 0 8271270.401 0 0 0 0 0 0 0 0 0 0 0 1543400.786 0 0 0 0 0 0 0 0 0 0 0 4496463.488 0 629690.078 3406824.681 0 0 6160195.518 5656476.876 5679733.149 3280762.272 2896457.944 3118207.654 1242192.17 382985.9939 0 0 0 0 2220459.577 0 3088936.114 8548703.871 402248.1036 764782.9599 0 402008.173 4143697.565 0 12733932.47 0 0 0 978312.7732 2294064.262 1251585.934 0 0 0 0 681102.2926 0 0 889137.8904 0 0 0 451049.4347 0 398993.0771 438693.0058 478348.3619 3087114.655 3341797.242 3295846.223 0 - - - - - 476.6211 56.1 4 476.7569_67.3 994499.553 4076427.133 3303616.51 4741764.872 533433.1117 783627.6216 311725.3815 220552.5367 0 2943947.727 193143.9393 0 0 1079104.422 0 0 0 0 0 0 0 436064.6884 0 0 662486.1205 0 0 0 111580.8411 0 0 0 0 0 0 0 0 75478.74784 181771.544 174984.9383 246545.935 0 0 0 0 0 2139803.597 2862950.709 3894205.425 7478843.494 3804792.099 3620821.011 1925740.288 325844.1177 2857860.723 574844.3553 662007.2622 566610.9314 558487.4756 0 667704.3233 500562.979 917097.7859 3801669.18 560259.737 0 505742.4802 835384.157 0 479543.2711 0 707392.5485 980911.4331 452138.3142 618742.9428 678215.1528 675695.1078 409732.8108 540043.5062 567393.1244 620071.9615 649755.0334 0 614177.8445 0 0 618215.4503 0 1101729.214 989156.5634 626420.4954 0 1242229.88 1052321.576 2410770.903 2372656.997 6808368.572 6109410.777 3106354.886 3356971.426 1426626.025 1759783.369 0 0 117787.203 530485.5348 0 0 0 0 880185.5954 1120160.218 0 408128.0202 2486524.016 398123.182 341926.5796 456988.4405 844337.473 0 1189828.263 1163351.1 0 0 446880.3258 0 670832.7027 336315.5228 0 0 636996.6044 0 0 0 0 239896.9253 253429.5159 0 0 0 1167848.336 526980.5352 2914210.229 3126071.264 7722227.172 4050831.9 3012448.391 3026698.527 660594.4254 1720647.237 3264548.844 534599.5506 294541.5065 639687.8489 0 463654.3739 1095392.079 0 420911.2515 476315.7062 0 0 309607.1078 940607.4255 982577.0514 0 0 744153.8975 778280.865 0 0 0 1205979.107 0 0 0 0 0 0 0 0 0 0 0 141757.9031 918767.712 329597.3349 3669219.096 2983001.362 6172457.91 3231333.95 - - - - - 476.7569 67.3 4 476.8378_27.2 0 0 0 0 0 0 0 544270.7646 240836.6607 0 221321.5835 671224.7317 981083.9444 0 662196.8777 385224.3224 479055.9493 359959.034 400913.4928 786869.8668 677534.0988 594224.0764 0 712707.7706 0 0 552479.7656 1888109.795 0 0 1844776.725 786807.2718 0 713665.1987 0 0 334479.3215 349893.3101 374058.921 685794.2781 541244.9454 588070.0814 583752.2067 168416.9891 0 0 0 0 0 0 0 0 0 0 873850.9213 488013.0656 0 0 714976.9921 895915.8612 731307.7178 293530.8088 517054.7853 281878.02 319521.5429 844457.3502 570548.7326 297271.0376 751855.5997 387141.1197 1413222.758 1019554.522 0 0 793601.3245 0 0 770083.4311 357400.0351 156324.9022 292035.9223 381502.8213 458440.4358 352726.1951 756261.6952 773589.8956 254679.4234 0 432537.6646 589791.6313 864879.1921 343003.0462 0 0 0 0 0 0 0 0 0 0 0 395620.3321 0 201045.3987 1102941.559 1710241.738 788695.6105 951919.905 275809.0911 390720.7267 378031.266 213637.6802 258849.288 513821.2804 608983.3678 0 468908.6003 813432.1515 0 0 439077.9107 537909.5291 1083666.267 663629.8567 408370.9455 1109818.373 563722.8009 919918.0177 314014.9283 230941.1208 1529221.271 366378.445 360251.906 468335.8712 381012.4135 634820.842 500489.9936 829259.2442 0 0 0 0 0 0 0 0 0 0 312866.4302 412928.3829 427374.2674 263495.6963 556741.3134 391946.3327 1709903.619 0 646694.1036 629767.5147 218417.5622 365252.3397 0 0 0 703877.5175 988290.4864 0 0 619510.5198 776212.621 1188271.866 388908.7169 224783.9101 393030.2858 757375.5819 606304.7601 0 515269.9879 0 359606.0496 372780.7265 778134.8978 362716.8993 285086.2097 0 0 0 0 0 0 - - - - - 476.8378 27.2 4 476.8441_36.5 0 5220554.849 3902831.161 3607406.357 2051864.39 1758738.551 7104099.95 12485021.52 13677684.32 12888710.78 12863067.8 15961196.58 21110343.64 17216109.23 15176333.54 12775113.18 12851692.78 13336210.24 20636874.57 14665391.55 12042717.43 12699445.03 1456906.157 19190453.65 2215940.833 5127188.899 11252566.34 26726286.71 8699686.207 0 21670388.32 11077699.07 1204986.385 11803630.81 15894917.86 0 15223595.67 10352418.38 9324944.299 14024177.22 14040300.24 11158160.62 11067048.55 11533314.91 2015802.302 2716814.927 3788832.227 3883174.574 4942147.174 5243456.795 6384066.677 7904335.003 342631.7087 329781.6242 20630158.96 10345971.2 1668817.586 12758489.67 15711195.87 12423717.64 13969416.33 11755507.98 15732375.04 6824891.094 12123352.04 18720186.24 12932858.63 10219049.89 17084553.33 8324316.788 29405418.72 16243311.57 230052.2511 266278.095 11086983.23 17786875.77 15107735.18 8728931.137 14347909.44 8993889.578 13825316.68 10421842.45 20180052.68 12663187.46 15980860.17 13965848.32 12242180.28 11450087.46 11152948.9 10569402.12 10071069.14 12984311.14 0 377650.1458 5878536.177 5947433.194 4198128.904 2959887.677 4224038.869 4202345.406 271422.0266 190038.9026 12821188.27 16524539.65 9924195.748 8121064.245 17059471.81 24549007.72 27276056.17 14064568.16 10089760.96 7305642.397 13195196.17 15127814.32 16746566.11 10875863.33 9716554.056 16992332.2 13888542.49 13096977.76 240396.1227 239260.9062 11911996.84 13909989.26 14114791.16 10692720.75 9162392.002 11109236.26 15467212.76 11621079.15 10792978.29 11008526.84 19974023.62 22228603.43 8743877.191 8913276.664 11804326.83 10403144.65 13507141.21 15209887.64 0 0 3492769.652 3196703.581 2762997.32 3593143.653 4333167.241 3623325.043 1514271.379 1444412.95 14899285.03 9791118.926 7651380.775 8104016.856 14615289.98 7736543.898 0 4975530.276 16587580.38 9347258.721 13059233.88 11438772.38 0 9543660.974 19874896.32 14562608.84 17331681.39 0 1329117.81 15888690.63 9640425.826 20412670.54 11792055.7 12654537.06 11761115.57 17973703.72 10854228.68 29689917.91 13613658.2 17102560.99 13154444.38 20179373.97 11384449.15 9885282.185 6246749.449 0 939660.9916 3602578.627 3667508.099 3815212.356 0 - - - - - 476.8441 36.5 4 476.9265_70 0 0 0 0 803846.4333 454470.2885 644217.5063 466740.8661 570184.1423 1740943.316 1061801.424 909094.0814 671829.5651 499454.8269 320476.8426 1130412.577 575701.4 626361.4557 560095.5465 767729.5876 1137606.416 0 331323.9931 448557.9882 335119.1922 311960.5348 0 1111583.321 518951.3809 752759.5011 1125352.514 598079.8254 518669.7273 197413.3151 584174.05 720483.7861 707132.071 882703.8354 499101.9261 436371.6944 812380.7802 0 788197.9831 717634.5067 734916.942 326224.365 0 0 0 0 0 0 388479.5586 274584.8527 449641.5133 1358695.192 702876.0724 550051.772 483340.6342 1407035.81 339606.7083 466750.7676 0 499828.7077 421132.391 487898.3032 777452.1884 814369.1861 822444.7793 1495798.019 0 0 275558.4319 297770.4335 1254425.033 966428.8256 0 734155.6661 734106.9508 500916.4406 696944.4377 755852.1578 619411.9565 538944.923 528333.7098 695641.4848 607827.4065 397925.9669 561370.4479 733765.9436 364831.0612 625017.3682 0 503528.1631 0 0 0 0 0 0 513630.705 342249.964 1144390.313 323056.8388 0 0 477195.809 0 0 0 0 1189952.56 0 883152.4812 453613.7138 1230175.697 483641.5877 598246.6288 698430.2747 864247.0268 337226.4657 532189.302 597744.5944 388790.4421 483596.9724 0 590995.8225 0 1170770.701 1355535.27 587938.8509 509512.7313 534735.8269 510874.0226 650645.5264 0 768906.6155 645818.9663 800271.7455 661141.5297 602261.7019 353846.9277 0 555129.2078 0 0 0 0 337026.9402 382592.846 559601.5344 0 369462.6867 526278.7386 811677.34 1252270.916 0 0 561861.3567 988446.4005 742796.0625 803656.1934 0 0 0 572861.3673 517593.4487 307603.3436 353660.8101 401493.6371 1074476.772 626709.9755 0 677138.3248 752578.0564 0 647206.4457 504169.2364 0 675335.5151 832169.2354 0 390240.4318 746335.7409 613028.7823 439502.5078 489866.0203 913395.5319 381883.4274 0 0 - - - - - 476.9265 70 4 477.0042_78.4 2112974.559 83627.12681 0 663258.0557 5785266.425 5708734.752 4007013.132 4911308.615 3622864.373 7763272.784 8011976.273 8268350.52 10892610.34 6362143.575 4703118.888 9199462.821 6243250.344 4066382.511 6194125.48 5154716.872 5824017.263 9544319.207 4916718.379 5362462.858 6165129.896 7128896.369 7578331.152 5641088.472 9296554.006 6478491.535 6944744.426 6305750.285 6870932.76 8114731.837 6835716.578 5500719.173 7498779.926 10071757.56 4212671.098 6971092.835 7456442.45 10252605.67 10021337 8542586.592 6255327.09 6447904.533 1115276.727 1347279.577 408409.0032 470922.9623 593488.3704 1494303.922 3095243.888 3210023.283 5838283.211 5340153.553 5388406.522 5696677.898 5725053.476 8267473.499 5615601.112 6144660.913 8860716.278 7083114.682 5965453.499 4979912.897 5441945.815 6669217.401 5200224.411 7168086.57 5948555.701 7206503.609 3047138.182 3457486.371 5948868.187 9651358.113 7857669.268 5542394.348 6508424.72 6892700.47 7243013.804 7639074.232 6565952.901 10725150.71 7004683.054 16275902.41 6200822.615 7839607.329 6508362.463 8116290.466 5754801.918 6064986.523 6325606.356 5641375.034 1047768.799 1581226.952 474937.3916 832093.0074 1037274.698 1344311.219 2906501.718 2747015.632 6917005.632 5862340.426 10261264.36 6067979.338 6169777.097 7813051.637 7500190.296 0 8304195.666 5263433.436 9142277.175 6300511.678 4862022.285 6323665.005 5828024.853 5900794.937 6076023.357 6125706.696 2529696.246 2581309.493 6595445.598 6223657.43 9946171.356 6771457.265 6597979.013 7217733.871 11844654.66 10545382.07 8066086.468 5826926.406 8270506.232 5820866.086 11355209.31 6626361.855 6642647.345 6211784.753 8991265.762 6990770.518 4868344.015 4952081.516 982416.6195 1466732.17 734463.3785 1323977.819 1564266.782 3270366.649 3064630.774 3292042.634 7412309.382 4521449.558 4604469.846 4344674.014 5950639.09 7142356.272 6116531.282 7022646.153 5572555.608 7760640.36 8706267.069 9599573.97 6927598.6 6083921.36 6051247.025 6823659.426 5449275.823 3107850.548 3180890.609 5234056.473 7109932.842 8915380.722 3755190.068 6020291.931 10426117.49 11788338.59 7515105.319 5514303.105 15944303.35 5450102.394 9342949.188 6810137.523 7136111.632 6401596.711 8702846.462 5453929.373 5042802.956 1917517.391 2636826.241 1479244.985 3699255.065 - - - - - 477.0042 78.4 4 477.058_120.5 0 1401471.628 1146968.841 553382.4329 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6341539.64 2669726.461 1595819.244 864040.5439 1128639.627 781904.7053 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5371560.464 3774801.278 836810.0472 832136.6552 917019.9668 874785.1567 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3175924.104 2584072.414 2769081.406 1379735.411 894462.5267 376091.1375 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5404523.47 3458203.616 2356377.836 0 C16842 SQ 26180 2M+H Unique NA 477.058 120.5 4 477.0755_95.1 0 0 0 0 0 0 659195.2175 649065.2658 792347.0142 0 1128122.97 0 0 935446.0673 727332.8011 0 0 610030.3263 718123.9983 745998.6039 736772.9221 0 870150.6665 572132.5092 0 2575836.788 519966.0443 894575.2557 917475.7535 0 2013473.665 751243.9254 0 725117.7284 0 0 0 493044.9069 1659701.693 771183.4165 0 0 0 3343596.243 0 0 0 0 0 0 0 0 2026399.327 2532372.934 431368.2559 711327.4464 842672.211 682693.8562 549362.6808 0 486199.6862 0 787414.5845 489435.8317 2335526.506 274685.5576 0 666380.5814 169977.1523 171210.6566 1963230.922 584615.5365 1666141.53 1702275.632 379350.6821 1006301.186 618420.8881 672876.0155 403155.7522 1004566.645 0 499938.652 842669.8065 2726064.969 595589.6371 0 378831.913 1708210.519 1338705.048 3025902.694 947889.7675 1068961.341 741841.0488 1247743.423 0 251183.754 0 0 0 0 1306235.313 1417518.901 439110.8278 0 0 809836.2073 82122.68306 683344.3734 914235.8811 0 0 876908.8406 1600195.295 2538124.109 298989.7362 3967369.536 190219.1404 996745.6723 778005.2125 630325.3485 1237089.515 1256725.551 800201.7508 312293.2622 0 1229365.537 366944.1843 906873.9873 1473860.748 0 2985739.06 603382.1272 680382.1955 530790.413 835509.6154 1254672.542 896505.2849 1396096.2 1545625.356 1717598.677 1886639.695 1352351.707 0 0 0 0 0 0 542863.5244 490314.728 1112938.853 76704.03281 360121.9101 921985.7199 898703.0882 683080.4542 522665.34 0 205471.9974 253203.5194 2896153.244 3537936.161 0 524982.208 0 740566.7061 1622223.783 421547.0959 473401.5461 3409297.646 1741598.169 495862.5093 488179.7271 1021978.88 695626.8512 1382639.364 1248126.71 723686.7981 4077543.057 2487245.568 546608.1325 856855.7331 669601.0198 1014687.788 955599.6775 1598836.619 1359143.415 0 0 0 0 C01460;C01714;C04608;C04666;C05655;C06047;C06048;C07268;C09126;C10345;C10420;C16911 Vitexin;Apigenin 8-C-glucoside;Isovitexin;Saponaretin;Apigenin-6-C-glucoside;6-C-Glucosylapigenin;Apigenin 6-C-glucoside;Apigenin 7-O-beta-D-glucoside;7-O-beta-D-Glucosyl-574-trihydroxyflavone;Apigenin 7-O-glucoside;Apigetrin;7-(beta-D-Glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one;Cosmetin;Cosmosiin;D-erythro-1-(Imidazol-4-yl)glycerol 3-phosphate;D-erythro-Imidazole-glycerol 3-phosphate;D-erythro-Imidazole-glycerol phosphate;5-(2-Carboxyethyl)-46-dihydroxypicolinate;5-(beta-Carboxyethyl)-46-dihydroxypicolinate;Stizolobate;Stizolobic acid;Stizolobinate;Stizolobinic acid;Nitrofurantoin;Genistein 7-O-beta-D-glucoside;Genistein;Emodin 8-glucoside;1-beta-D-Glucopyranosyloxy-3-methyl-6-hydroxy-8-hydroxy-910-anthraquinone;Genistein 8-C-glucoside;Afzelin;Kaempferin;Kaempferol 3-O-alpha-L-rhamnoside M+2Na-H;M+2Na-H;M+2Na-H;2M+H;2M+Na;2M+Na;2M+Na;2M+H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple NA;NA;InChIKey=KMOUJOKENFFTPU-UHFFFAOYNA-N;InChIKey=HFYBTHCYPKEDQQ-RITPCOANSA-N;InChIKey=PAKGMMKOUIXEKV-UHFFFAOYSA-N;NA;NA;NA;InChIKey=ZCOLJUOHXJRHDI-UHFFFAOYNA-N;NA;NA;NA 477.0755 95.1 4;4;4;4;4;4;4;4;4;4;4;4 477.0936_62.3 0 0 0 0 794543.9248 1327459.848 0 0 0 0 0 0 0 0 0 0 562283.1698 0 0 0 279090.9902 498392.1532 1472399.311 431993.1834 1482176.35 2415964.421 200354.9731 0 716672.9525 0 0 0 1616021.739 720677.8059 0 0 521998.0613 0 0 269969.9294 0 160417.7446 0 0 999081.485 0 0 0 0 0 0 0 681249.095 750595.3639 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356853.6859 673933.0298 769333.6627 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2477534.493 913240.6813 518493.7046 0 0 0 0 510010.0727 592394.1093 0 0 0 0 0 0 0 0 2519168.721 0 0 0 0 0 0 0 0 0 584526.3834 0 0 0 0 687140.2364 0 0 0 0 0 0 0 0 0 351893.6374 0 0 0 3717792.626 1280828.609 753093.2828 0 0 0 0 0 0 359145.0518 744777.4903 1221068.831 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1544746.604 508701.4498 0 0 0 0 0 1248288.756 0 0 0 0 0 260716.0593 0 0 750440.8605 780331.9819 0 0 0 0 0 - - - - - 477.0936 62.3 4 477.1609_78.8 680131.1164 0 0 0 0 0 0 0 0 0 428447.8748 1574911.581 2221878.556 0 195992.0197 682747.4644 662998.4611 0 0 1427630.605 674255.5955 0 1344199.796 788079.5326 0 0 1207119.433 626611.6823 845717.4543 0 637353.8437 214902.4499 1379999.331 734288.0281 2001256.061 0 1510188.001 1461427.935 504972.7304 395125.169 927026.4704 0 0 0 0 425760.0659 0 0 0 0 0 0 0 0 0 0 1046074.245 0 0 1564320.421 1041245.529 0 1237047.392 846707.28 0 432146.8008 0 1048907.303 1215946.261 1167579.672 328700.5496 0 193380.0835 0 557931.2094 0 270074.7762 653059.2745 0 380533.3249 0 0 713317.7388 1632470.032 0 4174988.036 649491.3652 1544256.339 0 636642.0367 0 0 0 0 0 0 0 0 0 728614.6598 151204.513 0 0 0 2445485.417 0 980819.3394 0 2145774.517 0 1404851.622 636715.4592 0 934694.3483 548333.6636 0 445732.2606 609877.4458 695759.8329 574161.8382 0 0 919266.2546 995203.1029 1881434.883 665073.6694 812340.978 0 1366433.379 2450912.442 0 762373.1321 976904.9257 0 1901832.311 271306.9273 630243.6744 642692.629 0 0 219139.7909 0 0 0 0 0 748815.1487 0 495532.6098 0 0 1280530.094 304497.7227 0 660117.6696 2724805.013 399850.0919 2337016.879 961609.4455 2088728.281 0 3824401.482 0 722912.9066 0 931027.2142 0 0 0 464063.9916 1356362.428 2271455.316 0 871541.0068 0 949655.3156 116072.7401 948718.5633 0 848089.3636 2289364.546 1413510.97 687850.1507 308607.2738 1194641.096 96975.37509 0 0 0 0 0 C01937;C02008;C09592;C13426 Methotrexate;Aspulvinone H;alpha-Narcotine;Noscapine;I-123 BMIPP;123I-15-(p-iodophenyl)-3-RS-methylpentadecanoic acid;I-123-beta-methyl-p-iodophenyl-methylpentadecanoic acid M+Na;M+2Na-H;M+ACN+Na;M+Na Multiple InChIKey=FBOZXECLQNJBKD-ZDUSSCGKSA-N;InChIKey=VBTAKMZSMFMLGT-UHFFFAOYSA-N;InChIKey=AKNNEGZIBPJZJG-MSOLQXFVSA-N;NA 477.1609 78.8 4;4;4;4 477.3038_30.3 0 1041805.337 0 0 423407.4138 408652.072 0 0 2294821.144 0 0 0 0 0 0 0 0 0 0 3450268.967 0 1098127.336 0 2559793.656 410999.5502 0 0 0 0 0 0 2521282.876 0 1299754.872 0 9226852.447 0 0 0 2416433.906 0 0 792086.1575 0 409309.1328 458450.5125 0 0 796794.9653 0 0 0 0 0 0 0 0 2556356.271 791007.6215 0 0 0 0 0 0 895765.8516 3056965.283 0 0 1559423.791 6043176.552 0 0 0 0 0 4370031.959 0 0 6473040.292 0 0 2566372.015 0 0 3017907.75 0 4237908.388 2582600.426 0 0 0 0 0 0 0 298417.7841 295822.1177 0 0 0 0 0 3324612.42 2369951.378 943274.1582 3781960.337 0 0 0 0 2545390.393 0 2201290.029 0 0 0 2746918.922 0 0 0 0 2297601.2 1951241.057 0 0 2601335.346 0 4276671.631 0 1848375.249 3356473.462 0 0 1223794.266 2677274.212 0 0 1946855.541 0 0 0 0 0 250863.4818 302635.6141 291689.3306 542710.3238 0 0 2588733.833 3409514.456 4261324.579 674187.8709 2965003.338 0 0 0 3775067.128 1605091.142 0 2420806.726 0 2350622.963 3820057.735 2402510.028 0 0 0 0 0 2863912.601 1056141.133 0 0 0 3232099.961 0 0 0 0 0 0 1216810.291 0 0 0 0 0 880677.9202 0 C09023 Agroclavine 2M+H Unique NA 477.3038 30.3 4 477.31_32.8 0 6453515.467 2364757.92 1111033.665 1384591.779 1346142.853 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5069303.731 1440053.464 1306556.285 0 0 0 19145262.77 0 4613293.131 0 0 0 16090530.52 0 0 0 0 0 0 2230737.124 0 1216645.228 1237007.783 1054837.789 778701.9471 5682496.808 7288179.701 0 0 683381.4806 845792.4483 0 0 0 0 0 0 0 0 0 0 0 0 2621462.914 0 0 0 1136057.036 0 687072.3348 948002.835 0 0 0 0 0 0 7619564.557 0 4424732.754 3431839.065 0 19834266.8 0 0 0 0 0 0 1146707.775 1220307.254 835764.1172 0 7124943.062 8170230.781 8562991.765 586863.9121 1682070.732 1250128.071 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1232323.122 1059128.066 0 0 0 0 0 0 0 0 0 0 0 10735927.94 0 0 0 0 3146787.308 0 1850667.406 1627011.064 2391577.735 4757606.243 7908648.751 4628090.721 0 3167174.229 322732.4696 384387.8737 0 0 0 1597294.821 0 0 0 13388774.67 7705549.015 9104771.38 0 0 15508136.44 7548927.132 9312246.371 0 0 212611.6031 244739.5668 0 0 2863354.659 0 0 0 0 0 0 0 0 0 0 0 0 0 307836.5611 266753.7941 0 0 6447235.316 0 C07657;C15823 Netilmicin;Progeldanamycin M_[+2];M_[+2] Multiple InChIKey=ZBGPYVZLYBDXKO-HILBYHGXSA-N;NA 477.31 32.8 2;2 477.343_27 0 0 0 0 0 0 3614902.275 5717084.475 7265556.644 5988231.501 5351493.683 7909980.281 10750819.59 5964493.538 7212211.065 5293821.352 4943212.312 6109731.416 9124118.756 6150053.706 6216591.553 6536274.28 0 10352634.22 0 0 6976027.057 13391441.75 3417362.959 24734231.47 8888199.117 4529097.293 2709780.195 5382435.487 7471752.906 20057504.22 8018908.618 4453152.567 4741302.207 4755427.876 7762727.422 4334799.276 6058710.087 5528359.035 0 0 0 0 0 0 0 0 0 0 11937954.06 3835850.14 0 6630917.829 8358321.458 5196730.938 5533389.04 5641945.121 7440737.787 2958940.903 4367171.984 7708613.984 7661180.75 5707925.999 10614680 2886002.75 16123232.42 8407428.998 0 0 6432173.157 6652181.512 7450915.938 5016050.447 4789511.791 4252088.146 8470925.898 4893038.339 8353809.993 5741484.378 6823007.518 26911968.05 7252112.741 5754362.283 6179650.192 6213708.319 6480201.813 8153052.082 0 0 0 0 0 0 0 0 0 0 6592617.157 7915700.336 4384459.3 2604562.115 8860532.392 16792967.16 18829079.3 8763333.177 3956871.811 2447885.678 9794731.971 7924330.772 8123895.395 6818932.414 3921554.584 9548343.501 9771063.058 6708931.126 0 0 5103230.394 5151551.461 8310614.844 5426478.179 4064911.735 6170244.081 10568741.84 8005360.648 6043574.02 5862272.367 13200284.03 13672550.28 3489191.775 2358197.351 4495512.792 6875329.531 7673655.369 12294134.04 0 0 0 0 0 0 0 0 0 0 6528675.771 5698587.463 4185113.98 4004855.206 6687260.093 4365389.45 21584415.03 25299083.78 6921219.628 5780281.072 5924152.841 4888489.719 0 4659889.05 8108711.484 6176353.7 8635901.503 0 0 8439268.707 5742592.035 8171253.611 5796422.784 9232744.377 6264402.436 9763971.911 5307372.828 10141046.18 9494976.773 7918294.763 5908533.945 10078099.54 6609917.64 5387367.046 3464048.831 0 0 0 0 0 0 C10818;C10822;C16889 Solacapine;Solasodine;Pahutoxin M+2Na-H;M+ACN+Na;M+ACN+H Multiple NA;InChIKey=KWVISVAMQJWJSZ-UHFFFAOYSA-N;NA 477.343 27 4;4;4 477.3583_25.9 0 0 0 0 0 0 6186587.646 10947924.48 12877297.47 9083877.697 10143804.7 11622652.69 21571433.44 14930445.75 12213203.97 10422807.63 10679294.36 12146062.13 19002085.15 11167262.13 8272415.726 10753452.12 0 15171746.82 0 0 7597627.167 19662895.38 7208105.933 0 15724566.87 7599477.399 0 10161466.6 9716338.615 0 9872288.4 8287774.387 7791434.505 12007396.07 10633659.72 7810230.921 8635898.929 10070749.28 0 0 0 0 0 0 0 0 0 0 17299423.93 8992871.112 0 9659372.222 12155310.75 10986438.49 11134648.28 10556537.83 14404596.18 6799318.403 10454354.14 17960547.29 12374893.97 9912001.805 13831560.77 6487737.851 24096410.77 13898745.72 0 0 9692519.37 12505056.41 13777188.21 9091183.9 10111364.05 7827791.658 11542715.13 8331816.927 16432599.27 11888254.46 14683206.78 10784509.16 10443959.72 7891165.953 10927886.74 8426226.836 8868534.907 10523279.11 0 0 0 0 0 0 0 0 0 0 10583005.43 13483929.7 8360348.5 5387055.044 14785222.47 21954804.64 26097007.06 11880176.91 8886574.068 7656764.275 10746385.67 12948032.17 13333508.46 9577787.763 8753847.896 14661574.79 12062499.76 11213832.15 0 0 9981575.564 11917744.08 10990985.12 9561080.805 9212282.164 10920846.93 11967179.24 8405565.79 8779849.153 9924996.835 16705499.63 16071916.39 8565730.593 9717037.729 8720147.237 9750096.966 12091653.18 12646208.24 0 0 0 0 0 0 0 1852219.389 0 0 12994509.26 9502602.097 8256298.035 9506044.785 12865964.95 7093546.356 0 0 14621963.6 8872568.034 11619834.21 10654994.42 0 8826775.82 15641314.54 12423269.17 15447175.14 0 0 11310891.57 10092287.36 19457399.8 10249556.75 11692515.02 11777974.78 12878442.45 11445008.75 22955991.19 10262639.15 15109351.21 12225855.59 15651478.37 9564409.991 8345988.197 5854488.228 0 0 0 0 0 0 C13806;C20052 Philanthotoxin 343;Philanthotoxin M+ACN+H;M+ACN+H Multiple NA;NA 477.3583 25.9 4;4 477.8311_27.9 0 0 0 0 0 0 0 2485925.01 1897197.869 1867422.764 2027774.731 1752341.451 3404556.28 0 0 0 0 2191762.305 0 0 2563727.632 2584174.709 1571686.67 4480446.53 0 0 2564281.84 4803681.142 0 0 3085321.082 1665806.42 2670768.593 2306130.63 2675480.207 37042215.1 0 2678065.462 1923886.512 0 1275924.019 2411059.072 2293009.454 1962132.282 0 0 0 0 0 0 0 0 0 0 6547785.07 0 0 7962593.225 0 0 5597943.428 0 0 5041559.501 0 0 0 0 5400903.159 2461606.593 12869216.39 6524050.798 0 0 13527036.01 4122528.297 6185928.393 0 0 8566340.686 2898926.272 2466154.047 0 0 3007978.275 5635256.696 0 5036881.085 4906035.7 2550769.895 3809703.861 0 0 0 0 0 0 0 0 0 0 0 3212213.923 0 13351885.99 4448774.041 0 0 12013774.48 0 6202521.695 2673632.716 0 9529459.861 0 6867203.616 7602701.953 11393026.66 5957982.975 6074533.611 0 0 0 0 6453791.382 0 2866992.199 0 6405296.221 0 0 4593509.041 0 10345423.37 0 0 0 3989193.92 6537835.499 0 0 0 0 0 0 0 0 0 0 0 3101260.924 2533596.837 1618786.021 2082578.585 2123740.594 1327036.686 23291840.24 32251781.58 3421812.08 1640316.76 3144071.175 1972605.29 0 1384513.963 4478075.936 2993452.964 3107818.109 0 0 2464568.104 1701686.685 0 1083445.442 2862522.823 3371626.403 2901198.332 1079638.371 0 1580399.774 0 2920280.605 3008528.86 2741983.464 1727015.988 1236812.016 0 0 0 0 0 0 - - - - - 477.8311 27.9 4 477.8451_26.9 695906.5748 897151.8012 1030749.349 734667.7117 0 0 1104699.051 1666439.01 1751868.66 1787716.451 2047926.605 2376293.272 2520261.569 1893118.057 0 2072376.724 1703083.091 2022461.133 1684620.145 1930252.462 0 0 0 0 0 0 1641451.645 1759169.656 0 0 1910084.21 2272402.526 0 1925449.731 2348085.946 0 0 1684028.573 0 0 1839291.721 1437466.88 1504723.446 0 0 0 764021.8103 1313632.22 819040.0835 0 0 0 0 0 3948576.151 1862783.157 0 0 3570513.663 0 2706146.795 0 0 0 2404411.349 0 1716033.267 0 0 0 7011047.371 2540548.854 0 0 11691754.79 3727214.125 1654423.65 2282532.275 0 0 0 4570259.807 4241517.401 0 1842114.422 1433295.334 2832176.778 2049901.358 1463394.179 2263874.249 0 0 0 0 0 0 1943937.584 2653344.768 0 0 0 0 925067.665 2891852.854 1423264.37 2148128.341 4300930.706 4334836.487 5627926.019 2498835.273 4587402.688 0 6174967.937 2379636.312 0 0 0 11667383.3 1572018.235 0 0 0 5464434.691 3315813.6 0 0 2948260.209 1934688.288 1054150.314 2015960.774 1410972 0 0 0 2091172.343 0 1488374.1 0 2238089.199 1788310.429 0 0 0 0 1847291.401 0 0 0 0 0 1388066.012 2675176.819 0 985068.3014 1874383.096 509352.4307 14013884.79 0 840758.7958 0 3914768.426 1021354.629 0 241986.2144 5499353.88 1282309.604 2739708.231 0 0 2311988.955 1364149.835 4127983.996 2725096.372 2878975.901 0 4400069.649 3528462.476 6726615.728 0 2397046.608 1761964.34 0 0 1558551.651 0 0 0 0 0 0 0 - - - - - 477.8451 26.9 4 477.86_26.2 0 0 0 0 0 0 3481988.218 4995440.932 5698946.714 4729101.481 5233777.098 6258299.426 11659614.03 7623906.261 6636391.823 5008456.767 5114965.51 6206634.318 9163915.92 5433974.201 4784118.172 5845584.053 0 7953277.331 0 0 5565083.747 8532870.043 3260776.844 0 8612747.732 4112554.222 0 4699602.586 4350270.848 0 10481515.44 4869672.092 3340207.031 5938892.911 5359308.954 5359223.851 4935620.211 4665893.345 0 0 0 0 0 0 0 0 0 0 8888275.259 3961269.591 0 4311401.894 6808175.302 6528306.564 5527963.889 4791646.66 6542920.46 2015729.617 4957969.399 7998992.31 6576814.169 3284401.587 6695288.838 2891970.849 11249737.07 6589539.617 0 0 4448837.215 6268504.935 6894115.346 5267899.507 5644186.595 3479341.759 6056408.67 4248670.425 8423406.132 5372062.566 6888375.275 14726805.81 5290905.111 4071051.711 5281769.98 3763618.482 4986614.795 5536368.615 0 0 0 0 0 0 0 0 0 0 5474871.347 7414581.12 10545594.26 3203636.019 7995697.432 10445503.84 12967854.65 5716185.269 6227281.559 3446692.114 5759834.529 5955485.206 6136953.866 4918773.65 4641721.438 6608694.202 6089069.545 6789236.118 0 0 6154224.597 5164710.501 6129344.907 5424781.05 4861361.304 4987072.208 6044161.329 5724930.221 4709919.039 5154533.584 10268325.46 8180565.013 4137090.347 4175079.916 4000884.983 5056994.293 5497758.194 6238059.478 0 0 0 0 0 0 0 0 0 0 5816537.456 5699907.566 4479011.492 4774377.669 5828425.771 4443503.019 0 0 6433986.498 4627321.45 5531896.661 5560343.663 0 5212088.732 7292826.859 6120742.012 7453485.343 0 0 5619320.37 5213668.423 8501541.717 5304950.443 5925265.642 5822914.734 6400033.01 5885731.764 11918591.19 6135667.585 6574822.563 6337921.628 7215638.631 5235901.772 4929411.011 3776754.582 0 0 0 0 0 0 - - - - - 477.86 26.2 4 478.0084_77.4 0 0 0 0 401352.1688 540774.1051 203466.8108 297564.7364 0 796971.8619 1601679.187 0 149281.2704 551084.022 0 556594.9934 0 0 433298.4245 340702.424 464649.7508 1097080.028 58127.78789 211275.6188 1037946.809 1044217.332 630483.638 706737.3995 786451.6583 1139109.738 899315.0584 277036.5183 439972.1997 484636.5773 457653.7459 0 0 207399.129 250778.0236 456765.6461 1452262.836 344343.7192 964170.6801 963612.54 1136229.569 412979.9205 0 0 0 0 0 0 314677.1117 89562.2363 390250.787 604468.7369 333987.7552 316706.5085 1260386.13 718703.9793 0 158533.996 0 618449.4306 643275.8393 0 417336.1292 422941.5636 938478.7843 647932.562 156420.1929 668889.6361 294477.8735 221279.5195 469323.3803 1008251.899 589852.4651 350655.6892 1096778.21 619252.2022 257416.7891 613546.1683 261235.9252 288210.1424 780134.2205 740069.1188 316551.2574 860545.1712 357624.7827 1226562.85 406878.036 1524669.011 425493.1869 665662.7616 0 0 0 0 0 0 137398.4813 139359.8468 409127.3203 1003051.66 473944.3973 240328.6194 0 798279.2874 917105.3003 0 0 86722.60755 926737.2032 390658.1339 0 456465.0951 441166.6378 970545.8761 470796.9141 1465489.154 0 152248.2944 321400.1379 372661.9998 1471161.132 433906.9702 325306.0157 537366.5317 511873.4291 0 476625.8019 435838.3098 0 717476.8392 535118.8553 1263120.786 701759.1823 423772.9577 774790.555 708360.2185 761907.3376 788162.3218 0 0 0 0 0 0 254708.4405 236036.1793 724983.6258 250983.6386 0 313662.5416 411464.2584 0 0 0 0 0 886888.7337 1452225.619 1005241.65 0 0 0 0 239444.9852 241997.2943 0 738222.1004 661481.873 0 305088.5529 0 478620.3692 880904.9964 0 853728.4746 1362496.192 1226576.07 0 719474.527 425322.5549 330738.7864 413788.6265 428302.9692 0 0 0 245369.5895 - - - - - 478.0084 77.4 4 478.0391_94.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 590230.9591 0 0 0 0 0 0 0 0 0 485387.1123 0 0 0 0 0 0 0 277609.7082 0 0 0 0 0 0 0 0 0 0 0 0 0 1504435.295 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216699.3796 0 0 0 0 1122924.484 0 0 0 0 0 0 0 0 0 0 0 805600.6194 634169.8807 0 230753.1329 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275815.4381 475795.5463 0 0 0 0 0 0 0 0 0 0 0 479356.4641 0 0 0 1538710.776 0 0 955728.3633 259373.0236 384035.1722 433118.9366 0 0 917183.4647 0 0 0 0 0 0 C10982 Cyfluthrin M+2Na-H Unique NA 478.0391 94.3 4 478.0992_116.6 0 28953156.23 9318731.728 6496246.798 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7239316.465 4942763.078 13805544.18 9309343.127 7268698.693 7290547.361 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1764413.494 1462770.788 1959435.534 5653236.852 4488407.888 3746475.674 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4856950.882 0 3397481.286 0 0 0 0 0 0 0 0 0 0 0 0 4202964.288 3727584.893 5845295.138 4034067.768 3782959.649 3203227.776 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2732107.998 0 0 0 0 0 0 0 0 4027243.918 0 0 3104253.15 3059682.211 4742962.542 2808750.582 C08110;C18919 Cefdinir;Furconazole-cis M+2ACN+H;M+2ACN+H Multiple InChIKey=RTXOFQZKPXMALH-GHXIOONMSA-N;NA 478.0992 116.6 4;4 478.1633_78.3 0 0 0 0 0 413721.1832 0 0 1537200.996 0 0 1307662.246 983431.8587 762792.6033 303872.6378 0 0 0 0 0 0 0 838972.6108 956824.2968 1578095.29 737637.7887 1417035.619 897803.5595 400357.6843 1213429.069 1136932.241 952330.3748 1038924.913 980761.0288 656259.8652 3130279.186 1921197.018 1255980.857 757657.5605 1286620.959 1185033.825 1228009.716 1731386.25 576929.0637 818066.6526 877987.0157 0 0 0 0 0 0 0 0 0 0 1310438.521 0 88956.21797 1376947.189 1938454.645 294208.0449 1303929.157 866162.9321 0 187570.801 0 1060306.851 855259.5416 1642764.062 409041.4794 1169108.35 98221.03432 143543.7775 2861996.453 0 585931.7862 601075.3718 650123.2537 1819663.665 908892.2438 785820.1215 1296639.129 3733107.873 269231.6865 4241682.943 1549521.824 1050505.066 923812.7195 1705755.871 437721.2852 1490805.846 977172.0678 1356061.179 0 0 0 0 0 0 443394.2 0 298921.3103 343108.7258 2069528.682 0 972657.226 0 0 5109470.358 1555681.936 217823.5747 997062.7849 548303.0185 1069956.895 339452.1881 655626.2583 994953.0305 782666.5547 656909.367 209021.7136 97338.26698 1151270.689 1024063.202 2866477.049 1062574.723 1072763.695 750738.8423 2853647.751 2603347.389 1106076.907 1225772.981 3314797.178 732962.2011 3043442.591 749804.7935 869816.2746 1256827.149 0 714886.2635 1001243.092 1072505.57 0 0 0 0 0 0 0 0 0 0 0 0 929142.8066 476632.3049 1077194.053 0 580183.3102 1959241.308 634698.0332 1255123.016 0 0 0 2072018.622 79399.77572 0 0 1254169.966 1075565.304 1326165.937 142481.9379 1685663.305 2449173.406 3289307.331 1623307.114 956137.9408 2237093.977 1595725.75 3247823.875 2385319.9 955686.7651 1584261.456 3062015.314 1188413.341 992344.4729 0 0 0 0 - - - - - 478.1633 78.3 4 478.1778_24.5 87939.65269 0 0 0 0 0 909069.042 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356482.5971 271245.9081 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1696367.109 1302189.545 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259380.5897 0 0 0 0 0 0 0 354114.1836 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 941188.9305 1163046.878 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1471402.358 0 0 0 0 0 0 378375.3743 950759.8636 0 0 415564.0474 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3335427.433 3291120.639 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 87223.57409 0 0 0 0 0 C06624;C06958;C07908;C15554 Oxytetracycline;Oxytetracycline anhydrous;Diltiazem;Mycophenolate mofetil;RS 61443;EXP 3174 M+NH4;M+ACN+Na;M+2Na-H;M+ACN+H Multiple InChIKey=JLGOGFIHBRJQHY-PXOLEDIWSA-N;InChIKey=HSUGRBWQSSZJOP-RTWAWAEBSA-N;InChIKey=RTGDFNSFWBGLEC-SYZQJQIISA-N;InChIKey=ZEUXAIYYDDCIRX-UHFFFAOYSA-N 478.1778 24.5 4;4;4;4 478.2928_38.2 84656581.15 108694896.7 89374628.07 86458022.22 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4644002.49 0 0 88801505.57 88443794.94 104699325.7 111522230.2 108261362.9 102585253 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88192992.26 90748714.13 100234053.5 90936930.86 90614481.2 95578690.27 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86698842.74 84142189.93 91804425.48 88221380.82 88627650.27 89735446.31 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 87269486.23 88110259.48 91852409.61 124443805.4 C03805;C08719;C10706;C11171;C15557 Stearoylglycerone phosphate;Sophoranone;Lupulone;Sodium deoxycholate;Glycolithocholate;Glycolithocholic acid M+ACN+H;M+NH4;M+ACN+Na;M+ACN+Na;M+2Na-H Multiple InChIKey=GTPATKZCXDKGQS-UHFFFAOYSA-N;NA;InChIKey=WYJNATSMJAUNMZ-UHFFFAOYNA-N;NA;InChIKey=XBSQTYHEGZTYJE-OETIFKLTSA-N 478.2928 38.2 4;4;4;4;4 478.3222_24.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17610627.78 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274758460.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5060635.151 0 0 0 0 0 0 0 420631599.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C07656 Gentamicin C1 M+H Unique NA 478.3222 24.4 2 478.3311_31.4 0 7670935.659 5218512.667 5543225.314 0 0 0 0 0 788496.6946 0 0 0 0 0 0 0 0 0 0 0 0 459806.8198 2226898.008 0 0 798738.6927 1668679.251 0 20656605.72 0 0 705804.6242 0 0 16391213.03 0 1780817.714 0 0 0 851736.9733 0 0 0 0 3075076.731 5514405.192 10760901.41 26412679.65 8053633.107 9933568.804 0 0 2261716.97 568413.7619 1991041.121 2165771.854 0 0 0 0 1448388.672 1119443.622 0 1843772.866 0 0 2484299.422 1334417.765 2570759.354 0 0 0 0 0 1288623.624 0 834355.0682 0 0 2555479.95 2343494.075 0 0 0 749466.5424 0 0 0 0 0 0 0 11158155.94 7440115.86 11806965.33 18574318.03 6044324.313 8633030.597 0 0 2102156.03 0 0 3389639.723 0 2367615.704 2408655.324 0 0 0 0 0 4431808.917 2206113.344 2485083.109 0 0 3339984.908 0 0 0 0 1322054.319 0 0 0 0 0 0 1401436.817 0 0 0 0 1920094.625 0 0 0 0 0 6363675.744 10328909.89 13029027.98 7685762.689 6051308.352 5377085.568 0 0 1908893.232 0 0 0 0 0 11066362.45 18921996.07 1189288.293 0 2367535.717 0 0 0 0 1811963.708 0 0 0 0 1090626.136 0 0 2262067.396 2528904.618 0 2176288.171 0 1722133.112 0 1265854.747 636863.874 1431189.276 722729.4216 149110.764 0 0 5874133.909 6955061.33 8850457.264 23346659.04 C08898;C08918;C14994;C16509 Diosgenin;(3beta25R)-Spirost-5-en-3-ol;Yamogenin;3-Methoxy-16-octylestra-135(10)-triene-16beta17beta-diol;14alpha-Hydroxy-5beta-cholest-7-ene-36-dione;Diketol M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple NA;NA;NA;NA 478.3311 31.4 4;4;4;4 478.3425_27.7 0 0 0 0 0 0 110277.6039 919473.9472 823539.9306 339590.6675 872210.4614 1509448.519 1729085.424 380207.3659 692464.5677 544909.0221 0 614043.0566 1314057.118 707712.0859 918706.8689 1125662.245 0 0 0 0 0 0 544096.3893 0 0 782762.812 0 912756.8688 1149798.761 0 0 0 407425.4203 989394.1636 959442.8416 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 716962.0482 648467.9365 1102836.685 805809.4456 0 0 774351.9614 0 1590391.439 253989.8189 0 0 0 1826958.395 0 0 751326.487 1597283.661 0 1054358.671 0 0 1584885.948 0 0 916957.3051 0 547316.0422 0 788315.9312 739483.4663 0 364062.8186 781135.2392 0 0 0 0 0 0 0 0 0 0 0 0 0 0 964507.0871 0 0 649431.5393 623097.4199 618169.7599 0 0 0 0 0 1735078.566 928947.7321 0 0 0 770190.1953 0 0 0 666370.5982 554266.6387 772795.9005 507739.4428 556792.5454 0 877257.4301 1192605.488 582270.9574 621702.0597 0 752836.1436 0 939641.544 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333295.7093 0 0 0 0 694495.989 0 489806.1736 0 0 1221868.511 0 942011.3269 0 0 802525.2713 0 0 964923.0326 0 0 806837.0495 0 2919700.24 0 935944.0801 0 0 0 0 0 0 0 0 0 0 0 - - - - - 478.3425 27.7 4 478.3489_23.3 0 0 0 588352.9969 0 0 14128113.97 21910336.78 22355376.06 19810402.59 24255359.73 29040749.13 34852280.73 27948194.85 25476531.69 22612326.66 20797075.25 23624420.88 33151378.14 23409384.51 21326190.09 22261258.41 0 35103472.52 0 0 21800018.61 41863793.93 14905903.53 19670402.48 34308890.01 20661349.92 1003774.968 21829214.86 21479813.82 16139263.09 24969150.88 17723456.38 16576941.72 25105918.5 25866969.4 19268680.2 19601995.95 21277394.98 0 0 0 0 0 0 0 0 0 0 31933683.63 19162510.2 0 21943143.32 27636908.97 20864972.67 22885751.53 20685494.77 28612886.76 9694076.937 22530581.98 33009795.12 25637583.71 18220382.42 29298456.91 15573193.45 46723372.91 29368711.6 0 0 21718918.71 27650147.63 27871723.18 17448632.76 24161526.57 15273572.51 24971124.44 19099667.86 35162322.61 22466897.03 30550142.14 24257675.3 22846287.88 19571617.71 23137553.57 20076076.88 20549480.91 24006665.19 0 0 3746695.831 400764.8911 0 0 456702.5175 201782.0646 0 0 22686922.04 28592873.51 14384252.18 16148727.04 30597268.04 40017746.62 48610875.37 24277818.5 19498000.72 18121187.83 24728556.34 28321828.8 29567338.6 20758173.58 21310794.75 33240520.68 24819763.35 24993281.32 0 0 20558667.33 20213505.31 21210088.37 19955707.2 21177017.87 19891252.53 24935810.79 19115233.19 18805019.07 21495789.81 34172938.25 35401720.28 18049152.01 17742680.38 22028970.56 21341611.02 24382442.33 26557561.48 0 0 5212293.001 2464781.784 2323764.181 0 3621944.883 2197993.354 1441027.204 1360963.793 26503012.6 20053652.6 16948112.39 17979189.02 25649476.14 13460636.45 12213292.31 12577249.71 31777814.32 17550155.01 25680165.59 23230532.25 1316792.237 15582495.59 33946726.48 28039325.51 36003325.34 1310610.749 1305009.607 26802813.02 21681480.71 34948617.19 21157566.56 27067297.8 24518339.73 28156312.06 22251555.18 47849277.28 16469382.15 28721762.98 26078749.15 31039680.14 21344865.26 17447880.04 11566338.2 1367966.551 1568110.217 0 1510946.532 0 0 - - - - - 478.3489 23.3 4 478.3892_11.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 52196.07654 0 0 0 0 0 0 0 0 0 0 0 0 946236.0033 0 0 0 0 0 0 74568.14431 81361.21273 0 0 0 0 0 0 0 0 1361493.109 0 0 0 510293.409 0 0 0 0 0 95257.4234 95822.22783 0 0 0 0 0 0 34525.70492 51219.21021 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 82201.89164 88646.45175 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44252.4199 0 0 0 0 0 0 42251.84736 30413.7241 0 0 0 0 0 0 0 0 0 0 0 0 73278.20346 0 0 0 0 126813.0898 104676.4861 0 0 0 0 0 19084.02205 0 0 0 0 0 352848.919 0 0 0 0 14699.45247 0 0 0 0 0 - - - - - 478.3892 11.1 4 478.6173_58.2 195782.0506 7363923.987 5586116.779 6355956.875 0 1038074.022 0 463057.4676 4385581.548 0 0 11657645.19 1986899.559 0 342138.2519 0 0 604938.7959 5501933.366 0 0 0 610806.7348 0 0 0 0 3008811.034 0 0 0 856063.0768 0 6637062.794 1410920.604 0 0 0 790386.8381 1028234.509 0 0 4402408.66 902930.8703 0 0 6584270.302 7013111.897 9578348.287 9530534.395 9266851.067 9518430.015 812189.0908 905554.4548 310847.5014 978953.4295 529538.7233 886242.8513 1230170.261 0 775774.6413 2218188.297 7052035.66 0 579060.7185 1158271.646 5223205.442 850030.4468 3714559.97 854645.237 1201149.435 519220.5042 588709.0795 485775.2949 6932781.453 6156326.211 3370560.633 2530295.251 440700.3868 2364420.75 4090172.947 1383005.519 2688700.577 1293808.5 5009100.202 2150769.394 2003923.366 623214.1185 655379.3284 934907.6342 1012105.397 3849388.426 0 2365556.322 9393636.838 9370846.78 9391416.061 7989077.042 10346354.6 10630287.73 883699.5952 864392.9681 1329058.094 1134246.205 2848118.54 3307974.817 479790.1202 1188337.909 3632852.67 386311.7159 1146968.82 668105.0143 1039857.351 332018.6573 1709937.995 1348685.675 967826.0106 0 0 0 849048.6882 1033201.094 2982089.379 6483817.422 1470124.529 6091073.145 1101798.266 4771819.613 1130467.608 1617244.977 2342603.397 0 1180482.222 3665958.1 477360.5013 0 625165.962 776431.2922 3042014.718 894313.3428 908998.7156 1408200.208 10483116.28 10552096.74 9398667.634 8974205.108 11343598.6 11168539.96 1148643.991 1019458.164 695785.6672 0 1400018.016 857824.2951 1079662.471 1327744.244 0 0 1494182.633 913790.1861 656409.3153 746709.6003 632841.0708 604260.1497 0 3254192.222 0 1032921.578 1194050.693 2511194.842 1887205.555 0 750080.334 604506.9491 1214557.55 5368721.639 2278279.18 8623080.115 3132786.65 880990.7686 602261.2541 616856.479 1263434.582 1681582.038 1652768.46 1178564.082 1304551.278 11745754.89 11009571.29 8824333.549 1510628.356 - - - - - 478.6173 58.2 4 478.8437_66.4 19266219.4 12089109.47 12799190.6 13054349.55 31091442.33 30588931.09 38531109.13 57137013.65 27969320.73 54178163.81 31496174.71 29430890.46 17087268.91 24788365.63 30958225.42 43026250.55 39636914.03 34325266.45 37768918.04 17413889.2 21409594.94 49920157.44 21623430.1 31542783.4 29471283.14 30548198.49 23510702.95 37328116.07 59824051.67 27756084.94 35679411.7 52459683.07 34219418.74 71512750.39 47946194.42 32576781.6 29748983.42 55954193.15 50235728.64 28515058.6 26176942.79 51619167.97 46645514.58 61441044.68 30639472.93 29255884.07 11720389.74 11926884.18 12521997.09 7403849.549 8979753.051 9744021.68 24696985.7 24864905.95 34803893.07 29462395.44 36052603.36 40056778.21 32896661.31 33641814.39 48575986.35 31644774.32 47715507.94 55389183.86 55545898.82 39342188.68 44775919.37 34885451.49 35368633.13 54462351.27 48254599.73 41403397.69 22256044.7 22981598.82 52937702.71 43586236.56 52394647.11 31459827.65 29754167.55 19377499.64 32941445.73 56569601.48 30766616.87 25232961.77 26775318.46 40704058.04 21718230.3 59708375.36 23046266.51 25513225.3 60274728.8 36497404.48 27010988.6 27753321.98 7899305.478 9509336.131 6416011.007 12083623.56 16686257.96 15331317.63 25780570.76 24799440.72 24422388.8 45085019.01 83531126.33 40805417.28 28331769.66 49590480.25 41640897.42 22175124.65 37207893.22 30553772.75 58465992.02 37365526.79 40222451.46 26672226.7 35000453.82 44042814.19 34762014.36 42954804.2 26686497.61 25971464.99 33228372.09 35335887.37 29192477.28 22383012.69 28077705.04 36095160.1 30429357.74 43414441.21 29205908.63 38259515.74 40313755.35 37641514.87 43777084.13 27868964.13 32654584.36 38510018.64 28885254.02 35489417.97 29975024.01 31442311.48 16106699.91 15033079.73 11671456.84 10696375.76 14158076.39 13940443.51 25832837.64 25205266.36 56464960.1 50794454.77 33827044.12 28415983.56 42570881.22 82320350.03 19870528.3 22879353.06 41395965.56 35859105.1 38106940.8 49394422.63 42147826.4 25432750.2 45618464.73 53624011.58 37050496.67 23058240.76 25337000.08 34519434.51 38821722.43 32291675.67 28556445.55 43782783.28 27589196 35400691.68 26070761.73 44670359.87 29371439.17 47268199.49 23423395.85 45811535.69 33608470.45 31942686.44 41676111.78 31044802.66 32904763.91 15743422 14341530.46 9643871.359 23937402.81 - - - - - 478.8437 66.4 4 478.8496_26.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18029218.87 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8269522.394 0 0 0 0 0 9675690.398 0 0 0 14929607.11 10649891.54 0 0 6017983.361 19652868.06 14800278.69 0 0 0 12133847.8 0 7122322.828 0 0 0 0 10931628.92 0 0 9222619.332 0 9260103.457 0 0 5686398.183 0 0 0 0 0 0 0 0 0 0 0 0 13427755.4 0 0 0 18021177.41 20568863.25 9301124.78 0 0 7277470.943 9496161.875 12853112.16 0 9525074.419 10586940.35 12831981.49 8240685.466 0 0 7840935.344 11375220.47 8912776.68 0 0 0 0 7192189.766 0 0 12884621.34 9319910.929 0 0 11886465.82 8239886.747 9967031.731 8448732.384 0 0 0 0 0 0 0 0 0 0 9111081.156 6855465.586 0 0 0 0 0 0 12516829 0 10229848.69 0 0 0 11585874.91 9368904.319 10763808.87 0 0 0 0 14145737.91 8149726.844 12799208.41 9685974.019 9857884.287 8353029.174 20817320.96 0 13875624.15 7467347.197 10177184.69 0 0 0 0 0 0 0 0 0 - - - - - 478.8496 26.7 4 478.9238_70.2 0 0 0 0 279092.5135 0 104779.3306 638278.0482 0 481443.0487 596367.5897 494719.8439 673589.1191 366193.885 1084376.07 1025130.5 0 965260.876 729579.001 373343.4519 456762.1513 795255.1631 295296.4409 0 252895.4342 276267.53 374412.3473 0 888970.4846 0 0 214503.4232 1578830.767 0 0 0 0 414215.6277 613623.9369 561557.0586 0 0 419075.7218 433449.0489 0 0 0 0 0 0 0 0 0 197065.9061 381478.46 501160.1478 478239.4517 1277109.524 0 1024516.568 559344.7428 0 0 0 855941.4607 0 246276.4094 438350.2533 0 677276.5143 0 0 0 530739.856 0 438020.2913 0 315049.6745 320920.4711 212195.5627 0 829155.4955 477782.899 329927.1216 0 858622.7056 239068.9994 0 386342.6052 445354.292 0 409715.7234 142853.9757 0 0 0 0 0 0 0 170742.0378 121999.9106 906609.842 0 0 345527.4555 0 0 0 0 0 673130.6373 0 920571.2594 133357.3698 261886.9153 176777.4988 500438.8286 543747.5923 0 82571.1293 356772.6439 0 0 0 0 1235291.97 1395327.661 0 257350.2091 498140.2952 0 0 809799.2124 0 0 594742.6806 337237.8262 736492.7166 572626.5398 524989.3143 679875.6378 0 0 0 0 0 0 204117.0762 152713.7517 225341.8558 207815.5105 964526.882 394374.0189 413776.6697 517227.5924 0 0 564112.2324 351877.2987 1203708.664 360045.8923 0 0 0 0 333882.4616 163171.7964 218002.8668 0 266997.4735 0 209346.0986 0 616204.8479 0 0 1386595.827 460256.7387 0 0 430672.1882 0 0 535214.0496 207537.0268 0 0 0 0 0 - - - - - 478.9238 70.2 4 479.0016_78.3 0 0 0 0 1040110.788 891347.8758 555683.9907 696351.0023 650301.6125 1323240.02 1092719.955 489749.1837 591701.3478 1193107.625 524834.0173 1566006.666 375938.912 341932.2015 828880.3353 716504.8591 749088.6216 1848099.242 79106.16699 741598.8146 980863.5869 903798.3587 319883.9907 248649.2949 1585083.959 0 962603.7724 1014231.156 1144121.3 1252931.145 480723.098 0 211494.1094 1319328.472 629325.9129 1000163.488 1203303.652 1636851.33 1797881.4 1702307.248 1022710.541 951469.2981 0 288790.6758 575590.6087 0 0 0 386585.7309 326400.6815 866253.8163 687316.2255 791130.9707 623080.4725 705016.7493 868635.9879 446900.9399 298298.488 621240.5347 870322.4192 946213.3809 158247.651 662569.5788 736723.5241 556249.701 1160369.524 800583.3905 1318836.859 269123.3056 421002.7027 1120535.271 1493380.545 800146.4126 925104.585 982975.5582 691556.8179 1838505.933 1383782.75 834317.8518 1908829.415 727850.888 1342370.629 521645.1751 1046699.234 907162.4198 1389825.341 768059.2763 1073787.973 563190.3734 726081.1858 0 0 0 0 0 0 273214.3655 367005.6349 1036304.381 748676.1921 1036963.935 892552.7265 782491.5636 827351.9549 722506.6261 0 621280.4747 598420.7319 1436646.68 1283998.076 297154.8396 964049.3937 898527.5499 485321.6026 421418.8469 0 293079.6658 263065.1004 846041.7759 560921.9015 1280895.494 1014898.67 667876.4643 1205732.442 1683482.285 1244543.35 1156976.999 624981.678 1111271.91 789405.1635 1442093.525 1238046.91 868625.9791 431093.8692 1307050.496 828929.8628 675141.2684 695639.3389 0 0 0 0 0 0 456444.7341 448456.0134 660327.8024 507718.0088 633650.5942 634155.4393 903196.4057 658550.8582 0 0 377818.5638 531432.9776 1421070.707 0 0 0 0 720510.687 394765.7504 465712.0067 474735.6138 1394302.854 0 349419.1055 455665.6503 977659.0633 1228937.809 1748666.332 0 290155.42 2605796.092 1647979.69 1286219.601 779385.8291 1058115.95 1059404.642 1478117.59 781673.4566 681517.7775 0 0 0 0 C08461;C08462 Thiarubrine A;Thiarubrin A;3-(5-Hexene-13-diynyl)-6-(1-propynyl)-12-dithiin;Thiarubrine B;Thiarubrin B;3-(3-Buten-1-ynyl)-6-(13-pentadiynyl)-12-dithiin 2M+Na;2M+Na Multiple NA;NA 479.0016 78.3 4;4 479.0722_96.1 0 0 0 0 0 0 273524.3336 443014.2287 0 0 0 0 0 802230.4862 139638.9387 0 248117.3651 366368.25 272886.8349 404220.4557 348371.0356 0 255231.2807 295036.6879 0 0 262522.9218 791289.3543 0 0 0 426199.7011 0 367058.9106 0 0 0 0 562343.2559 100349.1357 0 0 811169.7032 728471.936 0 0 0 0 0 0 0 0 598083.5325 517264.04 291940.1872 174749.0612 297952.2879 197382.9693 254715.5412 0 154417.8583 969099.5968 455847.1388 270641.0431 199468.06 231620.5411 184731.4807 269832.8696 177145.7295 211702.3775 290444.125 265638.2028 639812.2804 402292.8278 301854.9656 295156.9656 748203.3289 177728.3306 180973.2673 557269.929 771774.8775 299201.965 314873.8893 330599.8346 644177.7334 0 273509.3627 735364.6795 369334.7748 316028.073 444999.4641 438807.3951 505679.9647 485072.9943 0 0 0 0 0 0 382016.7048 520939.3596 349613.3008 77856.39968 0 251576.154 272423.7449 379169.3993 420721.2724 0 376307.4418 241321.7598 674644.0779 355142.1233 172205.6577 231327.0874 168089.4487 481360.0875 388519.7851 1367701.831 458094.7157 456542.0049 402410.2843 122658.4079 230235.6136 0 233383.1848 338503.4705 599401.0304 0 523279.2642 0 569308.0264 189765.1787 257066.8412 571797.0603 265033.1146 496935.7677 401700.5654 533299.6278 373326.2612 391153.934 0 0 0 0 0 0 224455.4448 198049.3467 347214.1092 83884.91124 151738.5976 104847.841 257085.7031 305128.4574 276575.53 0 192851.3961 91436.89604 789321.9021 0 0 0 0 0 282364.4082 211458.6329 215391.2384 669413.5127 800029.9238 0 205087.1209 588885.9167 0 647443.4489 0 186115.0986 532532.164 1191675.408 390831.4729 352341.2868 353202.0367 624893.6541 404325.2168 444172.1171 594155.1933 0 0 0 750487.3885 C01107;C10061;C12285;C18911 (R)-5-Phosphomevalonate;(R)-5-Phosphomevaloonic acid;(R)-Mevalonic acid 5-phosphate;Euxanthone;17-Dihydroxyxanthone;Sucralose;(R)-4-Phosphopantoate 2M+Na;2M+Na;M+2ACN+H;2M+Na Multiple InChIKey=OKZYCXHTTZZYSK-ZCFIWIBFSA-N;InChIKey=KDXFPEKLLFWHMN-UHFFFAOYSA-N;InChIKey=BAQAVOSOZGMPRM-UHFFFAOYNA-N;NA 479.0722 96.1 4;4;4;4 479.2963_36.9 20232575.22 25658014.92 22055792.6 22126714.02 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22189128.22 22087571.8 25355218.96 30409159.86 24343631.09 19621587.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18370289.76 16755452.27 23243619.34 27350163.86 19769080.08 19532014.15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19707117.62 19341709.76 21303987.6 24284521.11 22687963.32 20618527.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20648366.04 21077677.11 22361453 31300389.05 C08834;C12454;C16500 Polypodine B;Anatalline;2026-Dihydroxyecdysone M+H-H2O;2M+H;M+H-H2O Multiple NA;NA;NA 479.2963 36.9 4;4;4 479.3374_28.4 0 0 0 0 0 0 5426628.976 7258021.007 8412790.708 6852058.723 9114330.183 9750835.844 8369883.318 7127477.243 6459493.065 6063814.344 5552755.039 6033207.78 7930225.635 7340672.16 7975353.594 7600371.569 4224496.788 14564209.98 0 0 8927744.963 12297704.11 5496402.303 40621315.12 8797737.117 9108952.044 6795970.917 7422606.475 7119939.106 43530318.26 8036867.995 4763835.694 6494240.285 9277389.273 7446605.581 6644208.235 6021651.972 6952153.669 0 0 0 0 0 0 0 0 0 0 8562539.422 3666538.732 0 13619222.8 7947757.59 5837514.881 7294627.964 8024583.121 14140835.79 2899390.971 7279501.779 16135388.87 13278202.31 4498570.732 12135345.87 8868341.141 26860051.53 17171908.07 0 0 14726740.04 16026492.64 16808298.36 8062471.784 10787901.75 0 5730085.269 6469880.546 20957221.79 12739754.39 12169914.07 1420997.622 6521730.242 11150095.09 9518145.103 5318438.372 7041676.5 10764410.72 0 0 0 0 0 0 0 0 0 0 5220155.611 8808856.029 2497203.007 3259246.16 12029031.91 26457641.9 27263294.51 4582394.624 7717436.633 8428978.216 9291484.564 15703293.45 15370680.56 9626278.921 16008803.71 25933059.89 9533208.61 12286045.51 0 0 6153906.75 8087444.512 8060751.367 1414103.921 7297469.841 6231224.095 7238334.603 3408734.516 4896913.991 6305546.443 11673190.61 20470086.81 4647113.093 7120993.962 7763349.287 7585215.011 7409718.382 11371206.24 0 0 0 0 0 0 0 0 0 0 10636262.08 6595102.517 7018237.986 5403180.982 8265967.68 4972619.358 33780261.27 40944161.41 11067776.98 6680528.741 12230403.2 8162113.614 0 4241627.287 0 8993908.165 10318413.47 0 0 8754140.653 6634939.804 0 7546189.314 8238233.836 10663588.7 7744448.256 8854793.5 13157449.09 5512277.948 8536027.754 8440596.858 8458267.328 9098360.301 5513311.794 4590972.891 0 0 0 0 0 0 C07538;C15720 Benzphetamine;Benzfetamine;Lyngbyatoxin;Lyngbyatoxin A 2M+H;M+ACN+H Multiple InChIKey=YXKTVDFXDRQTKV-HNNXBMFYSA-N;NA 479.3374 28.4 4;4 479.8355_29.5 0 0 0 0 0 0 389552.599 700921.4147 675650.5776 710500.4239 801802.9092 864709.1334 680614.6616 685440.2746 748513.6799 445400.7802 525364.9907 259318.7976 1201420.12 1018195.011 774713.6195 1178464.199 0 2122405.175 0 0 525294.3197 859369.9411 1556805.47 6942570.615 222006.1781 609724.9359 648709.0344 543503.5803 3512162.967 2032255.951 674086.3196 0 316587.4655 1821845.927 334580.9587 606128.2248 0 776078.2319 0 0 0 0 0 0 0 0 0 0 697933.0651 21480.98832 1075199.934 1289522.688 1929362.276 520069.8591 267452.5159 744833.0086 4573133.489 0 533423.116 0 1175546.088 0 0 0 0 189061.231 0 0 0 3025441.342 0 0 0 0 0 0 0 0 1050743.372 0 0 0 0 0 0 3345582.439 0 0 0 0 0 0 0 0 0 0 0 0 0 42891.5408 1131551.035 0 0 0 0 0 292960.0676 337742.4254 372124.705 0 604626.7067 582111.9205 2355734.947 1576813.976 0 0 0 0 0 0 0 0 0 0 2349216.099 0 0 0 0 0 0 0 1158298.231 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1018608.572 2470678.553 587961.4893 0 746427.6738 817215.2314 0 0 2170412.856 0 1029947.657 0 0 0 0 478642.2784 230842.2873 2531620.104 896265.9592 0 0 0 0 422187.664 0 0 0 0 0 0 0 0 0 0 0 - - - - - 479.8355 29.5 4 479.842_47 0 0 0 0 2910626.993 1905697.618 3204558 5120104.432 4136261.085 5279312.963 4443384.543 6258737.706 4409744.69 3906516.353 4047564.682 4775421.472 4031347.158 3398680.912 4123819.679 4039756.497 4470945.862 4199858.015 2629970.197 6436520.456 2481269.024 2275065.807 4768389.087 2257403.879 2974718.336 23983262.25 5947193.6 6513529.45 4236720.979 3787377.998 3114617.047 28257204.41 3677845.385 3095848.651 4212424.33 4821658.528 5663141.999 4581330.81 4952973.481 4166509.768 2714397.432 2460994.905 0 0 0 0 0 0 349891.5097 0 10531023.3 8044510.935 6822773.531 6423783.228 7337175.94 3403790.436 6757447.915 6073314.81 10176564.59 9439363.414 3016251.741 10027742.31 5207590.439 3850005.182 6832772.196 8478290.373 12766260.63 10955537.73 0 0 8102056.691 12368518.44 10541675.48 5828356.422 2205610.451 1521391.033 5422954.258 4360112.467 10359599.21 3909377.222 10830485.23 725715.5446 6204109.899 7919835.884 5542909.125 4325672.012 7026773.768 0 0 0 0 0 0 0 0 0 0 415750.5501 5359400.391 5946324.96 597346.3356 8061280.476 8127037.404 4355089.765 10470766.18 0 4853181.063 2818833.135 6111476.517 1537004.196 2296171.576 8209304.519 10756381.97 10836717.73 13230512.15 11525456.54 417407.2224 0 1575105.661 4207173.654 8339643.115 1139327.172 7521440.008 4161122.618 8014696.061 541930.9034 9642813.773 6007568.727 5622923.22 11053659 3465913.012 6735051.749 7120127.841 6198666.25 8999357.331 6716811.792 870017.9821 0 0 0 0 0 0 0 1610569.976 1582326.135 6360126.491 6015454.28 5074054.83 3892891.546 3297199.454 3700866.526 24750703.16 22504957.08 6112921.513 3853074.189 6269647.38 6645727.848 955195.5647 2584401.093 3361978.579 4752875.289 5053429.353 1589310.442 1689898.079 4216532.202 4565160.739 4543615.132 1523544.289 8762623.974 6472401.78 4870635.859 3469203.42 6412277.882 5215422.939 5343876.652 6392694.593 5622614.293 4950006.213 2758266.446 4042039.541 1723582.308 1559243.065 0 0 0 0 C17100 Thelepin M+NH4 Unique NA 479.842 47 4 479.8458_65.8 1049202.302 0 0 0 1417012.074 992950.525 1287715.839 892883.4446 875042.5335 1214223.66 3634809.331 1144412.533 703864.6084 965353.9272 836177.8229 1814125.791 821914.5995 945897.9539 1448929.597 1194255.963 936810.8603 1518572.045 4251743.239 2227986.993 1131173.193 811423.5478 1116179.562 787783.9833 1019084.557 0 948900.6457 4070571.843 1837778.476 2322413.457 1110530.781 0 764037.7006 1424500.726 924499.4741 939709.7496 1721761.09 1322858.529 1320369.019 1193988.584 1017613.536 931903.5673 0 440803.0898 0 91332.45438 0 1880114.842 772764.3645 708577.0407 3025433.088 1667506.227 985280.483 1103222.806 1011060.014 647980.3366 2499635.112 1573331.348 3199030.589 3121422.881 1073229.541 731435.886 2184231.161 971318.0614 624964.6658 2344708.987 938192.0915 4756742.531 513762.0343 595920.7278 2336046.659 989348.4309 984675.0679 853866.7695 1681606.823 1245028.115 2216543.693 1290450.806 949566.1304 897763.076 1244812.29 693331.4665 1350363.111 2840496.568 868780.0411 869671.5105 1404794.897 810255.9464 452193.9254 1484561.24 603284.6767 320428.8771 0 0 0 2471288.157 578251.0527 582444.9936 2024152.991 1641131.187 726109.4258 1082432.186 2164569.465 0 1215554.395 1646113.197 901590.7728 707907.4011 2484592.828 850335.628 744523.1845 937227.8704 757378.0374 1001704.899 3474711.21 1941439.179 747465.596 569518.1922 845879.122 2043238.954 2221181.873 796164.4216 855015.6413 819199.5136 748773.7497 1123469.716 3354569.998 2068726.274 716405.5414 0 878800.1186 1510380.475 2248453.888 623514.2929 1706941.785 1755741.899 583038.5216 462816.9517 1246699.479 963852.3494 0 0 0 0 804096.3656 661680.1394 1997095.726 1670731.738 2345723.293 714471.932 2123014.958 952417.1736 0 0 804712.8861 935270.1599 956118.755 1985728.822 1298344.468 1526005.558 0 0 0 742176.0134 677333.7967 4169446.134 1559369.58 0 793601.6876 1220145.025 775518.5217 793496.5779 850337.8588 958573.619 3697388.158 2843288.65 876463.1438 841513.7176 1187117.231 981155.4481 874201.4418 747674.6014 777838.6179 1136323.137 1299567.674 0 761124.951 C17100 Thelepin M+NH4 Unique NA 479.8458 65.8 4 480.0028_25.9 0 0 0 561518.6285 0 0 691573.7026 719890.0453 0 0 990389.4913 0 979968.2927 1075220.829 1296897.33 1097246.211 0 915365.5778 806122.6686 1342725.318 1233567.413 0 0 1874057.542 0 0 661658.7799 1590626.54 0 12104212.95 2576103.701 0 0 0 0 0 0 0 0 0 0 0 818272.4066 1125076.089 0 0 528293.6656 0 0 32427.65768 0 0 0 0 3364522.675 761499.5154 0 3868461.225 0 1149233.191 0 0 0 0 2410483.461 761678.404 8482152.971 0 0 2019975.45 3926128.039 4419846.741 0 0 8431259.388 1042904.664 2753462.421 3546058.914 3646903.904 0 1094916.189 1448738.207 2810765.659 6953912.138 6737777.684 0 1038089.393 0 1067087.19 0 0 6683358.97 0 0 0 0 0 0 0 0 0 0 1867577.469 3792416.574 5660984.8 0 3654271.217 0 1689069.13 0 0 1194026.325 2080414.223 1303095.288 1795505.27 1211062.784 0 0 2808701.326 0 0 0 4907170.018 499226.6903 2281733.713 2231854.608 727472.0304 0 4663408.053 9135304.167 0 795289.3732 10299918.22 1975987.983 0 2019537.606 1219143.751 1918856.691 0 3654063.9 0 0 0 0 0 0 0 0 0 0 800610.4298 440033.3173 755370.9556 588214.7188 669688.9469 0 22108444.99 12760797.08 1133426.541 404677.609 1071825.502 566480.4633 0 0 5371296.095 778230.9688 716401.989 0 0 1557550.768 1562467.578 1145208.381 1799491.181 351637.2084 917073.248 1048676.407 1548650.364 1197977.666 0 1168624.3 3775802.415 1858589.3 239145.649 357618.4997 0 0 0 0 0 119333.7153 1062146.346 C08420 Glucoraphenin;4-Methylsufinyl-3-butenyl glucosinolate M+2Na-H Unique NA 480.0028 25.9 4 480.0195_26.1 0 0 0 0 0 481288.5109 0 0 2637490.066 0 1193427.323 0 2674150.658 1727695.939 0 0 402411.8879 0 0 0 0 0 0 0 610602.91 590759.737 3357038.141 3273180.447 0 2725158.377 0 0 0 2424449.9 0 0 0 0 817184.2544 0 3896320.811 0 0 0 0 786357.4373 0 0 0 0 0 0 275467.6809 0 1154622.464 0 0 0 0 2452519.599 0 0 0 4070866.047 0 0 0 0 0 0 0 0 218994.9361 273280.5495 0 0 702982.8227 0 1256119.842 0 0 0 0 0 0 3033080.785 494875.6461 0 0 0 0 0 231429.2507 0 0 0 0 0 0 0 0 0 2219358.513 4225496.086 0 0 2374460.654 0 0 0 0 0 0 0 2663117.714 0 0 0 0 0 0 0 0 0 0 4490998.461 0 4005517.722 1221914.9 3307636.911 0 0 3182414.609 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1870383.271 0 0 0 0 0 2564460.185 0 0 0 0 2642413.977 0 0 0 4993827.238 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C06840;C18736 Aztreonam;Monobactam;Fomesafen M+2Na-H;M+ACN+H Multiple InChIKey=WZPBZJONDBGPKJ-VEHQQRBSSA-N;NA 480.0195 26.1 4;4 480.022_71.9 0 0 0 0 728888.3017 974273.3786 372432.027 238948.0903 626041.2612 576317.4059 560376.7871 1410323.996 1679632.021 592185.0469 601592.3015 401899.2767 700172.8654 234043.4167 681136.2751 295895.3069 694414.2096 503322.6797 770529.09 1429109.6 1055312.68 1202002.145 1010324.648 1030273.316 759064.4368 2060674.053 1146979.251 1348924.854 1257591.977 684827.5157 612634.5426 0 2021441.528 1104396.335 323540.1174 1572095.519 715523.0803 1264401.798 378454.4042 610739.412 1381754.801 1375846.47 0 0 0 0 0 0 419929.2473 428997.1078 701640.9972 0 341620.5191 498343.4285 740827.4321 1123106.803 617325.441 818464.6683 2076595.429 724333.8408 415163.2121 393699.7461 316296.4269 1148491.594 1111530.903 1372525.33 0 2066579.218 323170.9762 317855.2088 2107271.346 539276.9023 676933.4964 451125.5429 695930.9594 1871762.452 752304.0393 640825.1259 1141081.626 2145132.191 0 1592262.676 996849.2661 766003.854 408213.8311 1192375.936 438899.1694 1129131.025 1154826.739 1115820.045 0 0 0 0 0 0 346865.2425 425518.7661 727145.9865 720018.2923 1243411.666 0 884222.9063 0 489218.0771 2941033.872 1469128.443 0 1932661.193 581899.0504 782182.0661 466020.5531 672262.4912 1216093.894 578857.3673 684403.5846 319490.0943 327859.413 476125.5198 771751.4505 1470078.657 721301.1897 596400.1997 629427.2255 1654489.139 1261781.832 1089527.763 713014.7293 1861041.562 0 1185108.466 498742.41 424821.3489 430363.1655 0 502720.5488 1114719.829 1014156.368 0 0 179952.4112 0 0 0 144376.1931 139722.1891 770395.3068 0 230720.2277 451917.9546 860645.2801 655050.985 0 0 624321.0669 1560517.035 1374052.456 1410537.721 1119961.908 638295.1866 0 1673078.38 201573.3542 76164.31075 0 1481612.142 996362.9231 524532.1798 0 1387120.249 1506556.445 1509131.433 1322444.597 463448.3221 768382.6652 1008760.052 904884.4795 1335371.858 692452.0891 623142.756 2099173.794 1057918.321 1048791.492 0 0 0 0 C06840;C18736 Aztreonam;Monobactam;Fomesafen M+2Na-H;M+ACN+H Multiple InChIKey=WZPBZJONDBGPKJ-VEHQQRBSSA-N;NA 480.022 71.9 4;4 480.1559_24.8 4427087.623 1114292.482 0 0 9541735.919 10213986.59 12756233.74 1253687.136 0 940846.6918 1630232.787 17205807.8 502131.5591 962243.4061 8528786.551 527315.2851 10866896.34 1470359.194 599410.7243 2034149.644 914161.9752 1473373.937 2012648.732 5997190.401 8826823.116 9243387.552 0 0 910533.4958 0 2397187.299 1805322.049 1292502.657 1287400.947 919244.7408 0 8023640.644 833344.766 1386144.265 1227477.359 1652913.414 1367606.787 786662.6284 742811.7046 843455.3043 2331865.723 587327.2826 11276543.9 1524926.367 0 0 0 3750888.33 3492402.215 580399.9528 5040921.018 6263923.26 3998530.253 1324504.707 14579186.39 2068331.996 5377886.679 817116.8789 5984060.951 2251675.614 2532092.529 15077493.79 3196492.671 0 2723715.973 269093.513 1227451.206 14565441.95 16415503.98 2619918.602 3997385.343 5308499.236 601312.0817 3149411.498 0 0 1878085.17 2674055.509 2907986.098 3330907.618 1180801.971 0 2169892.12 2550794.67 5176868.354 3546072.785 3224431.976 4570869.648 12262251.99 0 4893332.793 4031841.678 8319681.152 0 0 2676075.296 8566871.083 624976.7635 378693.6931 820454.4487 7737203.581 1159085.995 4047063.02 919533.3877 0 356377.6422 1085808.367 6039303.432 863897.8036 1712454.205 1081332.381 1370273.52 3951309.234 1370638.449 3199516.302 19602032.99 26561347.26 676565.7861 2003935.83 2178832.882 1452329.825 2497907.902 1643796.185 2976744.005 1954099.74 1623001.252 2175553.267 2109378.243 2422112.455 3683960.059 2479635.94 3406711.047 1544154.502 810049.3581 2090753.304 2109950.671 4395224.735 2624836.16 4125208.761 5063347.519 241667.7528 0 0 1067770.175 4099066.358 821125.5764 6395834.866 6767596.014 1144751.9 1764373.202 1503087.776 0 0 3605753.524 8324830.421 1414452.986 1547416.591 2427453.282 776028.1764 331977.1502 4723879.99 1417736.602 15390706.88 14577584.36 744509.2877 928513.9463 2097076.742 2028356.376 14944638.12 7227133.868 3256637.215 4083754.414 167504.3496 758897.2833 5309979.673 1065535.861 7423498.828 712515.0131 1506375.641 1668135.422 2289510.606 3150807.261 2576738.031 2151166.905 3712130.038 2782626.38 C00143 510-Methylenetetrahydrofolate;(6R)-510-Methylenetetrahydrofolate;510-Methylene-THF M+Na Unique InChIKey=QYNUQALWYRSVHF-PZORYLMUSA-N 480.1559 24.8 4 480.3086_38.2 31404801.12 49112663.72 45919054.34 44782093.75 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15416046.66 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 46269381.1 43989593.49 51087720.99 54898433.55 50630967.7 47595046.34 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40823374.58 41128933.15 46398159.08 48727163.4 44843635.93 44327987.24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 42030799.42 38489845.18 45926139.67 51656515.18 44567347.27 47792385.75 0 0 0 0 21543672.51 0 0 0 17817601.06 13630422.82 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 46961990.54 47084557.82 52099488.74 51998794.7 C09229;C14634 Ochrolifuanine A;16-(1R)-2349-Tetrahydro-1H-pyrido34-bindol-1-yl-17-norcorynan;Methandriol dipropionate M+ACN+H;M+ACN+Na Multiple NA;NA 480.3086 38.2 4;4 480.3266_30.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6129329.157 0 0 0 0 4029022.65 0 0 1385359.445 1614048.305 0 0 0 1116561.463 0 0 0 11687637.45 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1130161.118 749723.4631 0 5047079.434 0 0 0 0 10669820.43 0 0 1703540.199 2506607.407 0 2819225.989 0 0 5843567.352 0 0 0 2032997.694 2581400.535 0 0 0 0 0 0 0 2642321.501 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 875105.4531 0 0 0 0 0 0 0 0 0 0 0 3851306.83 0 1999136.326 2744789.852 0 0 0 0 0 14322907.66 0 0 0 0 0 0 0 0 0 2495359.869 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 955706.1068 2011316.735 0 1428746.643 1723919.11 0 0 0 1439638.625 0 1661263.869 0 0 513599.4082 0 1196457.664 0 0 0 0 0 22012874.73 1153155.433 0 1676258.225 0 1780505.387 1921735.407 0 0 2202585.078 0 0 0 0 0 0 0 0 0 0 C07656 Gentamicin C1 M_[+3] Unique NA 480.3266 30.1 2 480.3427_31.5 29962796.84 86222005.02 85762634.81 87984161.7 0 0 817781.6121 2595397.679 1330480.679 1526520.771 3939447.939 2048167 3209600.368 2733186.183 2168582.249 3254246.93 849460.1897 1633045.619 2816701.895 3075770.44 1293213.879 3374219.385 0 4408680.795 0 0 1134492.434 3448658.533 1680644.144 0 5718218.363 1345078.453 0 2017984.767 4657806.54 5868190.791 0 780271.1746 260687.8531 4269612.433 3278348.177 1425146.261 3217806.363 3112682.253 0 0 82519730.47 87938424.76 80243766.73 72973905.8 103979457.6 94938656 0 1602896.231 4690769.595 3406507.945 1761538.433 3183186.378 3929338.879 4596993.446 4797558.905 3841526.175 6124432.243 1759497.103 2580400.378 5007900.491 4508034.307 0 2774511.541 3693571.418 6269111.085 5517143.955 0 0 5257591.928 3567149.748 5422231.593 2370621.871 3581861.533 2729786.965 4081116.374 3192464.281 5606488.2 4329434.3 4871163.411 4318715.685 4947476.395 3171335.237 4859589.117 2484512.347 3841081.41 4672061.623 0 0 95201776.87 92116755.1 69956108.31 77616513.38 99197096.27 95446459.96 0 0 2197829.858 3751842.626 845713.8367 2856321.995 4672468.041 4193287.354 6495739.344 5444460.944 740830.7764 2076472.37 4456584.534 4963191.291 5337991.128 4349164.735 5173131.843 4864082.887 3960718.952 4530789.422 0 0 2372956.858 0 4259395.149 2508622.367 2338636.317 2720734.693 1718058.019 1545954.442 2320587.401 3450819.073 5595062.428 5523227.898 1945176.286 1588494.946 1860946.161 3091001.216 4306108.41 4602171.962 0 0 86611995.45 88544274.08 71403854.72 73921069.4 84593565.9 88195789.11 0 0 2319732.513 2158305.32 14973156.16 939719.7889 1760683.505 702019.8555 5939216.562 0 876076.5665 2024624.698 1523905.665 1781112.064 2591849.509 2024580.904 10711040.17 3395290.667 3685610.93 0 0 1703033.89 1296554.346 3435885.548 805970.5216 2589147.702 901502.9568 1989911.856 2169180.324 3703495.304 2605242.805 2540670.711 1731523.73 2935916.911 2530756.729 0 0 0 0 86996981.32 87435111.3 73429049.61 48562971.02 - - - - - 480.3427 31.5 4 480.3512_33.8 0 0 0 0 0 0 123384.7264 1047870.71 0 1381634.894 0 0 0 0 0 1440168.085 0 880556.6986 0 0 0 732468.61 258080.6781 0 0 0 0 0 2303113.997 0 0 0 0 0 0 0 0 269990.4087 215882.3054 0 0 1287508.04 1193526.774 0 0 0 0 0 0 0 0 0 0 0 0 336096.8115 232380.8299 0 0 0 0 988111.4853 0 799561.7642 0 0 0 0 0 1063911.766 0 587902.4255 0 0 3525268.444 0 0 368041.9542 0 631066.619 0 0 0 1454450.373 0 1326449.838 0 933553.3796 575556.8378 291379.3364 464008.5282 291340.3049 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2515828.769 0 0 0 1944743.105 287840.8423 0 342955.6266 1143462.556 0 2314148.794 241197.6881 0 0 0 0 0 0 0 0 0 0 447213.4712 1177606.642 1689993.317 888838.8571 1188513.056 0 0 0 0 277928.3561 0 0 0 0 0 0 0 0 0 0 0 0 0 0 641793.28 0 0 0 0 0 1491116.204 0 0 0 0 0 0 0 0 1985457.41 0 0 0 1385000.047 0 0 0 0 2760969.897 1518563.894 0 0 0 0 0 0 0 0 0 0 0 - - - - - 480.3512 33.8 4 480.3559_38.5 0 0 0 0 593087.1509 1710917.764 2704403.587 3239524.114 2962775.634 2427095.375 1522922.797 0 0 2053682.085 4611398.828 2613554.436 0 6252179.334 1428675.338 1918052.887 4774589.548 3909985.786 3602764 3371254.5 1217265.98 0 2040897.823 0 2991544.176 0 0 1598492.712 3383426.973 3723679.765 6475962.213 0 3407619.985 2620411.017 3426635.061 1834070.25 1738248.44 3087570.528 5701846.526 1764923.919 2165962.191 3364356.348 0 0 0 0 0 0 1627059.48 880819.9577 906131.1778 1866930.019 1050909.047 1055443.101 677341.0254 2125207.628 2093473.663 1797647.337 1339934.922 3963821.657 5322754.271 2120801.422 1785429.096 1897527.55 1779916.761 1442065.116 7781253.754 3727771.429 930431.919 1913282.941 7604728.031 2652094.449 0 7270734.263 1485428.27 6342040.305 1776767.577 3502990.52 7888349.059 2361261.013 1348348.793 2758312.963 2853487.078 5371886.72 4173000.91 6562481.3 4829184.057 6629554.882 1050325.993 1654249.92 0 0 0 0 0 0 0 90127.68239 1753629.016 4728049.211 4702695.54 3964501.549 4577903.959 6160920.324 6764537.949 1126271.497 1013445.258 2328350.906 4447475.409 2541211.894 2095757.353 2589526.139 3951907.042 2364492.403 3265873.292 2660119.674 0 308198.4413 4107198.921 2931805.839 498147.1964 2785036.332 4337218.858 2112067.191 1084970.835 754496.9567 3910040.658 4140208.936 3720723.638 4912190.299 5025691.023 4649732.262 10588066.71 3685913.587 4942664.011 5869209.142 1137832.903 1331695.935 0 0 0 0 0 0 2398597.605 2996092.218 4213017.158 3209052.537 0 3125521.315 4542491.251 2496000.714 0 0 0 2753388.768 2391338.483 1560077.246 0 0 0 1413941.676 2014375.042 1960725.456 2675036.036 2102463.963 1853320.212 0 957166.8123 5057735.147 2283878.103 5057023.162 2147645.273 1074492.539 9392687.463 8028196.497 1090547.313 5589284.5 7418640.103 4287887.037 1977680.705 327210.4732 2173626.252 0 0 0 0 - - - - - 480.3559 38.5 4 480.3683_22 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 628358.307 608946.039 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 602627.3352 604918.5926 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2816966.43 0 0 0 0 0 0 0 564179.5111 527844.8672 1201876.577 0 2014925.938 0 2901110.151 0 0 0 0 0 0 0 0 0 0 0 0 0 538134.4592 535963.8789 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3021015.7 2914563.256 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 480.3683 22 4 480.6159_57.8 0 6564944.359 4805180.709 5193572.864 0 0 0 1264576.279 0 649585.3823 0 292841.2958 2246302.964 1726340.879 0 1751261.051 659622.4588 248715.0028 2775540.204 0 0 3327350.763 568189.8464 1101959.971 0 806679.419 3507853.301 0 2983489.021 0 0 0 0 0 394799.5924 0 8103965.826 1447655.617 3816172.057 2739082.156 0 4397390.888 2153955.172 0 4756333.65 1442604.465 5897539.628 5434409.762 7068405.685 8744972.279 8243867.761 8345876.522 523587.9435 820037.3289 0 877920.3557 568756.9289 789566.2466 1125764.717 0 1081482.147 965405.704 0 0 883499.9669 1918042.007 3588343.388 3539077.556 0 8115191.621 1411119.339 1859179.982 437813.4296 479981.9883 1620227.485 3504405.547 2329529.51 1520153.318 1359072.528 2157738.658 861342.4643 2444395.6 102496.037 1140450.714 0 492096.6012 1129821.944 816597.595 859366.4033 2119321.454 0 4007987.429 1148731.653 727888.7557 7467100.887 8593263.511 7607147.487 6335098.259 9432360.109 9386321.19 755865.991 529788.38 1950757.753 0 3006267.539 776833.6446 0 2982084.185 502197.5368 324889.2232 1283952.858 3078230.953 979301.1787 3114898.336 687436.4629 2383419.881 0 4227299.403 1727146.237 0 859876.517 661285.7069 1139005.664 1894048.86 2023221.323 1045680.363 1404143.63 852479.0689 5906962.598 817433.5336 620932.7617 1482346.447 714120.8012 1385498.125 999578.9776 1792239.518 702726.7089 1948935.133 0 702930.615 857673.453 3131846.155 9561964.618 8843662.554 6752143.598 5747467.717 9279244.247 9176875.825 594087.0231 691832.4768 809982.3293 915906.3312 934604.4855 1851529.132 2062748.567 397397.7587 0 0 0 2000306.155 0 436595.2767 0 0 0 459306.017 0 616978.5088 529378.6798 902534.6573 2831968.907 0 1791658.301 495562.3802 370968.144 2678626.959 0 0 2254880.622 1270290.681 3136974.847 4583076.456 1927741.629 3078902.103 930351.4567 646044.5459 2247496.876 9500596.817 9058831.407 6052160.107 3093253.733 - - - - - 480.6159 57.8 4 480.8291_79.7 0 0 0 0 0 179712.0572 0 0 0 0 687986.0618 490470.4994 0 0 0 0 0 0 391904.7846 114826.0679 0 309715.9492 271215.3771 0 282275.9585 0 299036.9707 0 200659.3166 0 0 0 661522.6373 356721.8389 294781.5711 0 0 0 0 0 548757.499 0 0 0 0 0 0 0 0 0 0 0 0 24263.55528 0 267503.115 477645.7398 189136.5683 0 0 0 452246.399 0 0 0 0 395461.6121 0 92620.81792 273485.2863 0 0 0 140183.3046 0 584706.4911 0 367370.6876 250017.3997 0 80096.64097 0 0 0 0 0 0 197717.2741 442109.8566 0 0 0 0 0 0 0 0 0 0 0 65621.02998 0 465009.3072 0 0 0 342211.4049 233146.0332 432953.6815 0 0 0 0 0 67610.96804 0 0 0 298197.1816 258585.8696 199320.1459 61686.43537 0 0 460702.0582 0 0 0 0 0 127749.6863 0 0 114581.3386 0 0 277342.6063 69069.1545 0 0 277949.6231 54639.04406 0 0 0 0 0 0 44887.27532 0 36159.62738 0 0 0 0 0 0 0 0 0 0 675588.91 0 0 0 0 0 0 80099.0324 0 0 0 0 0 0 0 0 0 749053.7841 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 480.8291 79.7 4 480.8368_70.9 13930460.44 8618644.781 9953765.101 9944396.164 27949135.79 26625111.29 20853420.21 24710516.6 23437100.54 30844398.55 28768301.91 25062174.81 20156875.59 26841090.13 24842512.83 29951834.97 22591345.41 20611499.03 28144186.18 22211442.34 22938158.79 34503073.14 15424294.48 22485703.88 24217153.06 26255646.35 22438563.98 21437164.94 30216963.33 0 24942831.34 23961456.28 24178080.63 28496191.22 28674074.89 0 23174478.55 27085780.69 21354143.94 23630300.81 27892660.88 28199006.71 31925560.86 30722140.12 22013097.69 22091049.41 8906496.028 8917217.47 9669723.72 9685116.845 7893236.703 8440407.484 16962907.45 19961759.23 28153621.7 23260903.32 24951478.85 26428924.79 25294882.49 24858125.71 27236690.94 27045154.81 33596426.71 27292645.38 26662930.79 21419155.6 22329643.56 24066587.71 23914727.11 25283805.25 26630127.18 27751230.73 15555091.78 16052659.43 24529317.26 27951384.98 27167955.19 24689778.38 24805121.31 28952689.29 27065997.73 28670549.13 26485451.97 29714349.55 27722346.23 25255053.32 26775910.93 26192012.24 23596845.72 28362643.33 24384111.43 23266378.07 18905095.67 18968814.11 6474729.425 7548973.776 8213606.205 7883633.197 9608213.124 8175695.201 16773735.92 16949414.84 28282382.27 25507694.76 24785068.08 26143825.03 25739291.65 31164560.04 28231805.45 17902469.84 28736381.25 21553891.72 30052675.38 26198102.44 24986275.9 25607874.01 25509366.07 29193487.21 25331385.24 28795414.5 16332715.95 15572830.44 25519686.95 26386773.86 25783971.72 25764485.74 27491769.41 26674911.72 31548509.7 25199429.97 28808156.83 22748901.82 27352618.54 22777568.79 22938848.23 24946248.01 24316284.7 24864131.16 27850421.67 24370242.5 19098570.42 18415380.1 8355934.732 8264243.338 8104938.581 9196492.444 10590177.49 10570313.72 17506681.96 17234386.32 30793921.33 22992178.54 21897572.47 24789180.27 23489411.68 25468836.54 27963516.34 20301172.13 25783032.82 23127466.96 30765855.01 33117241.01 24376959.23 25829033.99 25335491.84 25098189.1 25051426.57 18698056.44 18269489.49 29160672.77 26284312.12 28517656.06 21130910.79 22651840.42 27029453.02 30161783.76 28842610.14 22502243.04 21529450.68 23922968.53 26744573.87 24441223.02 28883056.49 25143772.96 29422042.66 19270829.48 20776203.05 10300161.57 10331184.16 9481322.765 16913598.99 - - - - - 480.8368 70.9 4 480.9439_70.7 0 968235.6065 593490.754 482701.824 2269102.381 1943919.228 356438.5472 418230.6846 437050.5084 864607.1406 1774686.236 630613.4639 838030.9775 809156.2067 486476.2055 0 520929.9837 0 579659.9095 613719.8664 863285.452 1436255.336 921975.3136 753682.9666 1870385.328 1939741.821 514764.4134 711170.6345 936021.2059 739661.8709 659050.018 746365.4938 811654.811 719640.2265 882568.7223 862642.2577 650222.446 916440.5936 568626.4191 793067.9016 816867.609 1315169.774 1115382.235 1243459.775 2427693.321 2230255.391 554274.3056 296198.7389 0 0 634691.5485 0 1011708.747 930551.2481 839417.7927 285584.2397 525870.7179 349141.4498 548833.6274 0 0 630955.8663 1701055.784 797571.196 0 0 0 1028255.795 0 486880.1707 567203.2765 832378.1862 833438.2129 714507.1196 675734.8548 0 614642.9348 423867.2528 544954.3086 855394.2526 531190.0783 827907.6388 0 1125805.677 1045560.045 763449.3071 735943.4663 505361.7884 811574.9149 1843341.96 642824.5461 1041184.784 2786952.334 2593209.765 0 556755.4114 0 0 0 132687.854 731354.3062 591564.3567 1037938.532 139442.484 505353.3461 710944.024 383188.3332 576178.161 932271.0139 0 822401.8211 563159.2865 2094952.416 1149119.408 375283.1617 669527.872 565032.8823 904330.7246 840411.9414 849300.1106 537103.1688 536586.6219 1086288.825 703372.8268 516447.9721 1128689.088 897961.2782 1029230.987 1319697.613 785950.197 1872219.951 0 836876.8236 357046.4955 1505427.396 775340.3904 429118.1477 895136.134 1428430.458 1567167.832 2643936.017 2487694.494 0 0 0 0 0 43820.56008 215791.3667 231037.2415 1083290.891 0 213170.3011 65205.3823 1055023.215 1059998.901 0 1429111.384 297274.34 602363.0942 1607344.613 1807907.647 1558771.276 0 861276.5197 1245057.26 692079.1151 137603.6003 118870.9991 1743815.491 1476575.743 1207920.05 289604.7652 1198532.151 1627614.723 1449705.28 1667591.469 703006.434 1115453.945 1171055.401 1822465.045 772524.5953 1136031.786 1336066.134 1312233.99 1533714.706 1434119.946 133109.3892 227908.7063 255992.6994 663515.1763 - - - - - 480.9439 70.7 4 481.0211_67.1 5217713.991 3081492.605 2826948.88 2922105.65 7586259.358 7579215.712 3313223.485 3186537.034 2344114.72 4491266.946 4026803.015 7165287.851 3533672.125 3830245.771 3665246.402 4284191.008 4339214.293 4167928.16 3605221.234 3620673.12 4420322.984 4258316.032 5087603.243 6118015.905 7840068.243 7594394.116 4766287.253 3551586.635 4328755.063 6387218.238 4691114.694 3760032.548 4593204.901 3890267.607 4100928.805 15442267.99 4141237.349 4804074.223 3679912.443 5254449.322 4345680.73 5534599.155 4643712.265 4458055.36 7289962.784 8263232.224 2650704.949 2949722.251 2448743.671 3112376.852 10005006.24 10692167.88 6238901.719 6975560.558 2891430.343 2789512.842 3219282.89 2998798.173 3317070.382 3832836.639 3166062.264 3881763.34 5608376.414 5778681.305 4874182.74 3789574.257 3045614.503 5043274.307 4026690.715 3409266.741 4867695.844 4563250.391 6144014.221 6401300.959 4119481.11 3636471.604 3052933.821 3449201.576 3399394.948 2399935.701 3420198.64 4121582.92 5351601.112 4477654.344 4807913.852 2954601.51 2764624.935 3127185.824 5138756.697 5023277.358 4595790.585 4183620.795 8718204.06 8464666.857 9655180.332 10440020.33 3166964.875 3677801.879 5285150.417 5431508.245 6018149.85 5583166.33 3367295.247 2342670 4072390.801 4356847.101 4150166.49 6248913.78 4384584.274 14980716.5 3791467.036 3750771.902 5035433.518 4028366.496 3776328.226 4453425.055 4032923.704 4037904.805 4279162.474 4397146.854 5751657.922 5666305.991 4539376.894 4271530.663 3447214.256 4232836.582 4092091.183 4728127.172 3589157.435 4056701.542 5101582.566 3875542.634 5170299.408 4513957.892 4038591.121 4345750.544 4329159.386 5427230.626 5097107.111 5805672.357 6221838.774 6715187.373 4638425.179 4836241.869 3220241.502 2161829.057 1098410.632 1009481.623 5608500.047 5392527.376 4492316.387 3382458.409 3559151.08 3331320.056 4848060.048 4474638.2 5461632.232 4706757.129 4496508.763 3427031.679 6621755.559 5971295.647 5015769.467 5430475.139 4525229.846 5314747.727 5148399.319 4690823.799 5052147.319 7165534.037 6490828.554 6740070.331 8588073.042 3790513.827 6416493.731 6537426.941 6504346.592 5201415.465 0 6742129.401 5751524.229 5569830.056 6481582.883 4702786.025 4995803.745 7031271.547 7896444.403 1706501.364 1204342.215 1002243.228 2412383.505 C16196;C18867 12-Dihydroxynaphthalene-6-sulfonate;Metosulam 2M+H;M+ACN+Na Multiple NA;InChIKey=VGHPMIFEKOFHHQ-UHFFFAOYSA-N 481.0211 67.1 4;4 481.0848_106.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 670749.8476 0 517676.6235 0 0 995841.4178 0 570921.3742 0 0 0 0 0 635885.3234 0 345183.0131 389299.3177 0 0 0 0 0 0 0 0 0 0 0 0 242106.2592 490378.2755 0 515209.9372 0 326370.8641 932156.3678 1225938.789 756268.337 625278.8734 0 437190.4711 0 0 0 1095191.613 1401125.613 0 0 610394.5645 876201.6279 0 676842.7673 0 0 810299.1999 949481.6565 1246587.854 382541.3988 0 692590.2554 546815.2422 418712.9354 0 0 0 0 C06821 Amiloride 2M+Na Unique InChIKey=XSDQTOBWRPYKKA-UHFFFAOYSA-N 481.0848 106.4 4 481.1558_25.6 1215741.518 0 0 0 4253542.322 2836029.798 3019812.277 0 0 0 0 6577832.134 4762739.873 0 3248143.748 0 0 0 0 0 0 0 146938.4895 0 2573454.805 1704354.495 0 0 0 0 0 0 0 0 0 0 2000894.319 0 0 0 0 0 0 0 0 406199.0486 0 0 0 0 0 0 695140.6322 1179100.782 0 614173.3592 1067509.762 807961.7341 0 7665381.144 0 0 0 1148092.719 0 0 3038886.744 0 0 0 0 0 2799098.311 3159136.232 0 0 963715.4797 0 0 0 0 0 0 0 0 4496271.883 0 0 0 0 0 0 1151196.488 2448265.133 0 0 1293634.381 0 0 0 927917.8499 2111033.634 0 0 4195178.403 3491355.774 0 0 0 0 0 0 0 220156.6393 0 0 0 0 0 0 4881400.024 6647976.62 0 0 0 0 0 0 0 492926.8485 0 0 0 0 0 647128.3719 862078.5338 0 0 0 852394.895 1280971.556 0 0 0 0 0 0 292474.4988 1299905.16 0 1973088.478 3024914.274 0 0 0 0 0 0 4001797.116 0 0 1107466.125 0 0 0 0 5407192.073 5687841.782 0 0 0 0 6909779.162 3661866.21 595738.0121 1805191.573 0 0 0 0 3352425.36 0 0 2109554.876 736370.0595 1097062.258 0 0 331045.2742 651885.5781 C12418;C12419;C14302;C18631;C18671 Dihydro-NAME;Dihydro-nogalonic acid methyl ester;Auramycinone;Dinoseb;24-Dinitro-6-(1-methylpropyl)phenol;Nogalavinone;Nogalamycinone;Dinoterb M+2ACN+H;M+2ACN+H;2M+H;M+2ACN+H;2M+H Multiple NA;NA;InChIKey=OWZPCEFYPSAJFR-UHFFFAOYNA-N;NA;NA 481.1558 25.6 4;4;4;4;4 481.2281_47 0 0 0 0 0 0 55481.25655 106400.1906 1198034.135 129960.3813 100260.823 124854.7653 138976.9292 234436.0826 114791.9286 201288.3302 236006.1997 1297499.959 98588.35656 160120.6257 112737.6464 105161.0564 97316.85348 241759.8765 82157.2908 132462.5845 0 99554.86302 0 0 810331.4655 102918.032 0 296897.2466 132189.9567 0 256331.3291 75085.83715 146819.9924 183355.5323 151402.4639 155918.6021 112249.8342 107901.011 0 0 0 0 0 0 0 97566.98573 0 0 109893.3423 440157.0954 0 130546.1119 114308.1195 82093.11273 157684.489 99577.12349 98527.44557 196069.1985 0 273830.334 636324.8739 1335014.348 232755.4265 644065.9072 172637.9233 0 0 0 0 77705.95065 81844.12148 151343.3298 96195.03029 85334.70265 483775.9318 114376.0952 62798.64275 56517.87262 168726.2874 209659.1743 333408.2804 190970.7195 160178.0431 190800.1734 663531.2267 0 32862.49009 0 0 0 0 0 0 111165.6615 66370.749 54754.27953 84830.03997 177788.3789 104955.9856 0 272464.2037 180527.8784 102615.7719 324332.5643 142492.4457 160650.521 157178.1892 365446.6111 178443.9764 118822.6812 146419.2054 117455.4461 180805.5644 149552.7819 0 72905.34986 130845.9804 140264.4918 162692.393 98747.02806 138626.0369 662003.3622 0 273063.9407 1112704.56 1809106.822 90616.18197 133910.4048 1214602.016 196510.0885 148710.7432 179693.0244 152059.8586 304839.2254 59601.21074 0 0 173205.8421 0 0 0 49836.84147 0 0 39426.01999 60828.93843 516414.6951 411836.4126 690680.1712 1278617.586 0 0 201190.7452 108337.8098 400923.3536 804221.2169 0 119182.6466 0 306852.1247 86883.17008 19934.29431 0 82148.38172 671398.104 113371.4171 435039.732 88924.56744 74724.36225 262152.7053 0 106303.7616 57470.24214 69203.63174 1018743.348 76909.69185 139929.8275 272547.1645 641746.6756 0 29377.24773 0 0 0 127668.4091 C15552 PD 123177 M+H Unique NA 481.2281 47 3 481.2328_49.3 0 0 1041682.505 1730008.45 599410.9847 2421946.134 3427442.43 2940434.454 2047152.25 2455971.749 1894629.554 1831571.216 4224185.765 1625186.94 2972958.103 1891774.589 2129164.333 3479623.319 2846532.802 3020523.508 2228258.451 2154196.149 2569643.971 2659224.153 1312389.557 919002.763 3205817.894 2090505.236 2015194.889 0 3595595.978 3450709.093 2490276.588 3005741.91 3151531.508 0 783306.2203 2915988.884 5053047.902 4726012.402 3681198.596 2014162.455 2078343.392 3150684.747 1424376.099 657224.826 0 0 0 1339161.756 0 853870.1877 737070.9051 871507.687 2679083.274 2880909.589 3011133.091 2768634.843 3042328.689 1178418.453 3139542.666 2100385.328 1642743.108 4286653.221 4108959.344 4512191.791 3783470.223 3110087.819 3169176.915 2922221.912 3959202.805 3014264.892 1247096.519 1263032.385 3298102.442 3617501.631 3424582.42 3752977.401 2938899.671 2360841.102 5365885.944 4190812.084 2064059.876 1295226.166 3508855.081 1329644.278 2907094.035 3994126.078 4073513.035 2762448.465 3751561.734 2524144.611 660394.2189 605969.2704 545976.7507 766226.9709 2733929.247 1937409.22 1144805.154 1051145.092 1179008.11 1319518.231 1928259.478 3771512.53 1721207.821 5162373.707 3817241.712 4900271.981 2102272.752 455998.6948 1804070.922 3675261.806 2983496.577 2302156.227 3663779.938 2733023.035 3765465.887 2912540.389 3647712.275 3795361.115 1566627.819 1695049.951 2692569.52 2389238.34 1788631.228 1804688.298 4300344.811 3421598.434 1387509.69 1488708.028 2722552.141 3079571.191 1621598.109 3499734.389 1415905.01 4279172.293 3253736.078 4463613.426 4798027.911 4716517.079 967424.9474 876674.9932 1191925.336 1044371.833 3663548.216 1323704.993 1167614.494 1033287.201 1427019.659 1795722.363 2756453.914 3852269.618 4177339.706 4560183.768 3408154.975 3823713.581 0 0 2767663.421 2276111.253 1894087.772 1749697.661 2123103.947 4653457.327 0 2561854.981 3086228.834 1836390.64 1845469.51 2466563.237 1910860.801 2839086.468 3852055.336 2530748.177 2572461.313 950427.245 3239090.266 3639381.44 2310765.736 2389265.553 3181546.505 2357673.647 4322796.854 4133345.061 3282502.352 1051815.717 1139372.383 1358406.642 1151601.135 804698.3404 2668760.12 C03805;C06832;C07704;C09950;C14234;C15131;C17021;C19124 Stearoylglycerone phosphate;Astemizole;Moexipril;Lapachenole;Dimethylstilbestrol;(E)-44-(12-Dimethyl-12-ethenediyl)bisphenol;25-Dimethoxystilbene;14-Dimethoxy-2-(2-phenylethenyl)benzene;Navenone C;Methoxyphenone;4-Methoxy-33-dimethylbenzophenone M+2Na-H;M+Na;M+H-H2O;2M+H;2M+H;2M+H;2M+H;2M+H Multiple InChIKey=GTPATKZCXDKGQS-UHFFFAOYSA-N;InChIKey=GXDALQBWZGODGZ-UHFFFAOYSA-N;InChIKey=UWWDHYUMIORJTA-HSQYWUDLSA-N;NA;NA;NA;NA;NA 481.2328 49.3 4;4;4;4;4;4;4;4 481.2537_53.5 0 0 12015954.98 15666337.61 1849666.542 2952815.473 0 0 0 1542783.263 1372352.805 1629040.361 1522753.388 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1377226.341 0 0 0 0 0 0 0 0 0 15650388.27 14374241.01 0 574786.0376 14520907.35 15903208 795210.928 391300.8327 0 0 324000.7413 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13188751.35 13127425.66 0 3186769.29 14222176.08 15265369.92 1069925.932 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13519963.28 14224686.75 0 1054082.159 15359064.19 16328829.88 2464359.515 809549.507 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 666063.5616 0 14612997.09 15095818.93 2993953.21 1419788.695 C08182;C10357;C17659;C19515 Prednisolone tebutate;Prednisolone butyl acetete;Parsonsine;Cinncassiol E;Ptaquiloside;Braxin C M+Na;M+ACN+H;M+2ACN+H;M+2ACN+H Multiple NA;NA;NA;NA 481.2537 53.5 4;4;4;4 481.3121_13.2 10409310.48 13134988.18 11637716.11 11415181.75 119078.2022 202639.2094 204714.0313 182003.0275 210878.0819 182148.5345 447972.5087 184779.5733 213684.8352 177933.9372 207335.9936 190735.9999 188207.6386 185932.5673 433921.8656 191264.7036 213815.1675 142688.9101 155948.7666 170796.4363 167411.4842 191518.2772 1194948.116 1889814.633 181268.1179 0 178396.553 193041.4206 164800.3002 198564.4463 171473.1998 0 200480.1465 161682.2527 0 126266.4746 131595.0655 122302.3309 124287.2391 130537.7998 97077.1478 120585.1782 7928920.136 4031075.687 12343288.03 13935399.22 13147170.86 8595447.602 332131.0511 351198.0034 365779.9032 371661.0772 348672.4431 383363.7505 345475.7937 295476.5428 363312.3319 345666.1126 347040.9938 0 339285.6254 347407.1343 369014.4815 350837.2573 1275547.698 363565.1914 350060.473 372880.197 316037.0518 320398.709 442281.0176 1631294.332 365010.8732 741178.4385 344528.5822 368100.8159 773260.4047 360621.9072 346384.5706 355718.1193 363235.1255 346265.8953 365735.0627 363885.48 375368.6713 345426.4018 380086.6918 354060.0355 313240.4261 329980.0599 7813490.828 9735931.116 12590470.4 12181342.28 10469463.34 7607100.722 172007.0271 160686.2152 177900.5073 186442.8721 206229.5102 189824.4074 417257.7818 565713.5884 215191.4547 981033.8036 726253.2886 183078.3967 0 184554.3027 0 209316.4176 198997.986 190119.0353 205293.7554 0 196495.2626 160835.6039 205115.5493 191047.874 190146.6999 198559.0411 228034.7414 222275.8956 187283.4146 180386.6319 193124.7932 171619.7229 1875665.892 198674.3103 214828.5875 204127.9234 0 237542.3699 0 0 0 188190.3522 8906857.471 6171875.078 10049428.16 9129268.522 6386220.287 6346248.849 0 0 0 0 2219831.817 0 455526.1528 0 0 0 0 0 0 0 0 0 0 785521.933 0 0 0 0 0 0 168326.8718 0 0 0 818552.7967 1095267.195 0 0 0 0 1398718.56 0 0 0 0 6911881.304 8441804.944 11362643.35 9715046.188 C02633;C08811;C08819;C08838;C16499;C16992 20-Hydroxyecdysone;Crustecdysone;Ecdysterone;Ajugasterone C;Inokosterone;Pterosterone;26-Hydroxyecdysone;Callinecdysone A M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=NKDFYOWSKOHCCO-UHFFFAOYNA-N;NA;NA;NA;NA;NA 481.3121 13.2 3;3;3;3;3;3 481.3484_38 7934713.687 17594728.66 19854685.67 20590717.08 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20593992.51 20060168.62 20128496.59 15894386.53 24371155.94 18966880.35 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22325809.61 14655726.47 12855813.63 16862811.27 20089381.57 17962000.64 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19010890.63 16391770.99 15767471.15 13070783.73 11384070.7 11508236.74 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20571853.01 21639212.41 18467959.5 22339348.92 C08814;C11049;C19873 Brassinolide;24-epi-Brassinolide;26-Hydroxycastasterone M+H;M+H;M+H Multiple NA;InChIKey=IXVMHGVQKLDRKH-QHBHMFGVSA-N;NA 481.3484 38 3;3;3 481.8436_68.6 0 0 0 0 470230.9822 465023.18 994714.4267 591736.5904 974680.0845 624893.967 563219.8584 410648.3582 1953329.011 1359843.712 429750.5059 955278.8214 844660.1422 422404.4642 712310.004 485166.7139 246974.1594 1422238.02 797484.7084 1293231.295 970156.182 608954.0207 335999.9019 0 809790.2575 0 1004413.606 1376992.607 387991.9647 663536.4809 1226208.829 0 702209.1967 453052.1756 668388.5391 687039.1096 1386542.81 1286403.043 1454139.693 1692775.984 843375.9789 460357.2703 0 0 0 0 0 0 355188.3682 434197.4063 749886.4141 472995.8777 1378605.226 1323001.213 1884176.844 1330955.308 1199921.955 1191148.15 729040.9284 1224117.202 652938.9481 613117.706 1065883.373 1268727.922 1326388.301 1223546.092 1378055.02 550179.9793 299881.1083 275660.1059 738984.5741 323517.9369 694961.7601 428603.8957 815040.6418 422775.2224 978742.1878 1388049.804 115750.2771 1081667.637 1330512.606 625418.2037 1357021.591 952680.9446 591286.777 432541.3763 865672.2717 707819.1825 982586.5365 711588.1299 1033359.451 0 0 0 377786.4085 0 893650.9514 368175.4247 436734.3031 587679.127 596788.7293 371154.7375 619825.9385 1016636.51 811667.6039 937336.1242 1331569.102 784967.0605 643630.5863 647041.4735 0 983798.6522 769358.8157 650903.253 883065.7419 560615.0601 416966.611 669544.3733 1404913.057 1659573.617 548343.9441 361476.1417 408544.9814 0 628460.5015 2076018.412 885698.6536 595407.5153 1008182.391 1285501.27 932752.566 0 1505928.708 784000.7376 215012.7996 892032.2178 457173.7236 1426546.223 1658106.571 0 0 0 585921.7986 0 725006.7552 820398.051 1861979.277 1050782.368 568324.8113 916111.282 870414.9909 869842.5668 0 0 499741.5204 1056836.514 549636.347 1814796.277 2269342.539 1832861.65 0 1246313.717 0 422064.9133 447821.1496 1399939.554 453463.412 1368920.631 0 441752.7714 534209.362 604045.382 566909.549 434911.578 489899.2993 426817.6555 558246.6182 513344.2061 1284602.937 466041.3704 468088.5478 359347.3324 399136.6398 907284.6794 1040845.217 0 0 - - - - - 481.8436 68.6 4 481.8666_98.6 0 0 0 0 0 0 0 621131.4653 0 0 0 0 0 0 941126.303 0 0 750621.4218 0 835927.2642 0 0 0 0 0 0 772858.5634 272886.1613 553441.3872 0 556112.0579 757842.8951 0 0 0 0 0 0 1031645.03 0 525911.1388 0 0 438384.4764 0 0 0 0 0 0 0 0 599721.9527 433579.3585 562793.394 986416.7462 849165.9752 769488.6068 827656.6168 574753.7256 918620.1579 589862.8372 0 385606.9346 587429.4122 627184.689 761066.2897 487737.3212 484068.209 412773.7879 650992.5189 626006.8391 768458.0896 776494.4194 1263204.989 526142.0481 819902.7763 882589.8012 784351.3523 374830.5411 560319.9903 536343.3164 238000.6626 356811.7098 780819.8318 0 382670.8331 1015159.207 859532.4347 391800.1849 898444.5056 687946.6477 0 0 0 0 0 0 0 0 738900.886 704833.002 531792.6786 683372.1191 0 820532.673 513151.6767 754505.0819 708387.3455 0 0 737725.2274 0 638432.9221 867635.6465 937491.2581 894937.3718 562421.5956 441499.1599 506113.5696 733033.252 741408.3431 970583.6998 472227.7528 219953.0525 0 590415.2915 0 0 0 974711.9006 524306.6055 530633.8728 721267.1593 0 670067.6739 772001.9701 408965.4513 0 627255.379 0 262203.1574 0 0 0 0 1678881.103 0 882117.9424 859932.9136 688168.3344 772364.8854 751164.2715 754164.4344 487192.2487 458441.2873 0 0 522953.5688 418499.226 578762.4131 647152.9154 0 346630.4575 0 310460.4038 786007.3799 790505.1776 824469.7965 579772.7338 514394.6276 0 631156.6041 629550.0216 396720.772 358775.893 443097.5106 539878.8858 877128.2251 401887.2235 0 398079.9555 1129555.536 498213.5226 826759.5687 0 514296.1861 0 0 0 0 - - - - - 481.8666 98.6 4 482.0201_72.4 0 0 0 0 0 0 0 0 0 0 0 119492.3785 401272.054 0 0 0 0 0 1950472.539 0 0 0 482686.8434 569136.5306 259134.3245 270292.494 431209.5594 759193.3004 0 2532364.321 130192.1734 428971.6382 432206.1735 0 0 0 1067384.948 0 0 111588.7105 671766.9654 483404.7794 0 0 454397.617 270064.7936 0 0 0 0 0 0 2249822.549 0 0 247283.8352 0 3368249.722 1281759.255 12817.25715 1111080.047 0 284439.8063 0 2248315.105 90678.19467 1566299.909 0 0 0 0 333102.3117 0 3648114.115 488020.7032 0 0 0 0 0 0 0 230486.3188 211044.4723 0 0 0 0 0 0 4754369.608 0 0 0 0 0 0 0 0 0 893192.9033 1569701.758 0 2462446.495 203757.6346 0 0 0 0 1407322.942 186507.8345 0 433448.2478 0 0 0 0 117218.863 0 0 0 1764727.508 0 0 369736.7178 0 0 0 224504.132 142326.8846 0 435657.987 514682.1497 0 84708.02812 0 0 0 0 0 69292.19942 68556.36748 0 0 0 0 0 0 1074659.997 344012.6186 198779.603 0 549314.7612 0 290547.5403 463642.5676 0 0 448311.6547 392271.0642 267443.0239 338546.1836 0 0 10177563.12 363335.1439 0 486820.576 742869.0375 324355.5535 0 0 0 302472.1966 295384.2218 329444.4745 249164.868 0 0 288793.6082 220244.6071 290664.7182 0 0 386153.2551 314003.3236 261896.7797 0 0 0 0 C08419;C16768 Glucoraphanin;4-Methylsulfinylbutyl glucosinolate;Sporidesmin J M+2Na-H;M+Na Multiple InChIKey=GMMLNKINDDUDCF-LKOLALFWNA-M;NA 482.0201 72.4 4;4 482.153_24.7 432054.7398 0 0 0 2926977.647 1723017.258 2105575.209 0 0 0 0 0 0 0 1008698.856 0 0 0 0 0 0 0 0 0 1648855.276 1315338.625 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 742653.2445 548943.308 0 138984.3894 608976.9688 0 0 1833136.697 0 0 0 0 0 0 2951457.208 2937590.4 0 132265.1768 0 0 2707850.897 3514857.262 0 0 0 0 0 0 0 0 0 0 0 0 0 244213.8248 0 0 1137605.997 232709.3095 959241.7851 2504739.385 0 0 2197180.996 0 0 0 430310.6244 1466056.624 0 0 2239771.483 0 0 0 0 0 0 0 623873.3567 0 0 0 0 0 0 0 3084174.304 4253783.053 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 485491.158 576005.1423 0 0 0 0 0 0 335165.37 737528.0377 0 906664.4621 1234523.307 0 0 686966.6373 0 0 0 0 0 0 490628.1958 0 0 0 0 2524568.51 2429767.537 0 0 1021019.871 3156835.905 3011023.496 0 0 0 0 0 0 0 0 0 0 546647.3006 543386.3146 633815.4191 0 0 1029614.834 449764.6397 C06446;C10286;C14034;C17867 2-N6-N-Bis(23-dihydroxybenzoyl)-L-lysine;Doronine;48-Secosenecionan-81116-trione 1520-dihydro-12-(acetyloxy)-20-chloro-15-hydroxy-4-methyl-;Piperacillin;Piperacillin anhydrous;Cyclomorusin M+ACN+Na;M+Na;M+H-2H2O;M+ACN+Na Multiple NA;NA;InChIKey=IVBHGBMCVLDMKU-GXNBUGAJSA-N;InChIKey=GDQXJMLXEYSICD-UHFFFAOYNA-N 482.153 24.7 4;4;4;4 482.1975_157.3 0 0 0 0 1229643.094 1246720.787 0 0 716248.7496 323910.2562 330871.509 691053.8338 527230.6057 205950.1696 0 341905.2218 261304.9328 0 240054.4416 0 218988.1351 389571.1835 117694.0637 0 1278468.803 1334680.535 180979.0956 350648.3962 245720.7357 0 980909.6787 352277.4809 537494.0913 159095.7288 195985.5594 0 267463.6033 129335.473 0 454142.2355 172764.4295 270834.5749 200203.3026 197882.5492 1187593.572 1223897.486 0 0 0 0 0 0 0 228336.3577 467103.2279 0 0 0 0 0 0 0 1062902.035 0 0 0 0 0 0 0 0 0 0 0 537414.1734 0 0 0 0 0 0 0 0 606004.1578 0 402705.328 0 0 0 565196.0861 0 0 650306.9123 660120.419 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1784455.057 480849.7441 0 475096.9255 0 0 0 0 0 0 0 0 0 0 0 503415.0732 289616.8701 0 0 460898.9356 461562.0962 153839.7068 0 343658.5002 0 467957.4261 0 0 0 0 0 534781.774 475477.7464 0 0 0 0 0 0 0 0 237456.2976 0 0 0 365446.1689 0 0 0 0 0 547947.2656 717817.459 652793.8858 249447.0382 0 983634.0954 0 0 0 359707.1372 239911.8962 0 0 424085.0762 0 1485943.811 435780.3571 0 318656.0173 309484.4549 163454.3051 251530.85 0 0 571000.2373 622994.0365 649400.4761 0 0 0 0 C07468;C09405;C09463;C09636;C10270;C11234;C11803;C14895;C18710 Candesartan;Enhydrin;Glaucolide A;Diffutin;Marchantin A;Difloxacin;Oxmetidine;1-(2-Hydroxy-3456-tetramethoxyphenyl)-3-(2346-tetramethoxyphenyl)-2-propen-1-one;3A-Deolivosylpremithramycin B M+ACN+H;M+NH4;M+NH4;M+NH4;M+ACN+H;M+2ACN+H;M+2ACN+H;M+NH4;M+2H Multiple InChIKey=HTQMVQVXFRQIKW-UHFFFAOYSA-N;NA;NA;NA;NA;NA;InChIKey=YTBDPHYVGACIPC-UHFFFAOYSA-N;NA;NA 482.1975 157.3 4;4;4;4;4;4;4;4;4 482.2359_48.4 0 0 0 0 0 0 965235.156 1515959.182 0 0 0 0 0 0 0 0 0 1220183.376 0 1061386.083 0 0 421649.0833 0 0 0 341162.1058 0 0 0 0 0 0 0 0 0 0 0 1976841.831 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 995892.6977 0 366166.6116 716631.991 805186.9915 0 1329839.857 0 0 2143770.518 3178528.642 1578583.947 483398.0083 1063779.996 2075416.022 1063375 1678461.79 975590.3676 0 0 1281657.762 1107637.526 2596485.203 2262048.73 0 0 984397.0746 2073564.743 2786450.95 0 1098805.939 0 1397511.987 634670.2717 1125465.648 355585.5701 1448831.305 0 0 0 0 0 0 0 0 0 0 0 0 1000585.329 0 2123911.047 1109451.386 1511267.605 1128081.595 0 0 1743401.859 0 0 1652579.028 1629866.824 1951833.655 879849.671 0 1576031.98 0 0 0 4199876.377 0 0 2417083.904 1071731.238 0 0 804749.9162 1430545.36 0 1510835.657 0 944895.4397 1648753.334 1627598.65 0 1078322.474 0 0 0 0 0 0 0 0 598926.8328 557294.6079 0 783483.1259 738074.1477 901420.9883 834187.7279 840842.2072 0 0 0 0 0 0 0 0 0 0 770028.0415 580503.3052 593218.7198 0 0 663850.598 925990.349 788301.334 0 0 0 876689.3934 0 0 737780.0879 0 908314.463 973825.7725 938288.0969 0 0 0 0 0 0 C05504;C07132;C07966;C11288;C11346;C11899;C14629;C14653;C15180;C16859 16-Glucuronide-estriol;16alpha17beta-Estriol 16-(beta-D-glucuronide);Thiethylperazine;Ethylthioperazine;Cerivastatin;16alpha17beta-Estriol 3-(beta-D-glucuronide);16alpha17beta-Estriol 17-(beta-D-glucuronide);10-Deacetyl-2-debenzoylbaccatin III;Fluorometholone 17-acetate;9-Fluoro-11beta17-dihydroxy-6alpha-methylpregna-14-diene-320-dione 17-acetate;6alpha-Methyl-9alpha-fluoro-17-acetoxy-21-deoxyprednisolone;Descinolone acetonide;21-Deoxytriamcinoline acetonide;17beta-Hydroxy-4-mercaptoandrost-4-en-3-one 4-acetate 17-propionate;Renillafoulin A M+NH4;M+2ACN+H;M+Na;M+NH4;M+NH4;M+ACN+H;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+NH4 Multiple InChIKey=FQYGGFDZJFIDPU-JRSYHJKYSA-N;InChIKey=XCTYLCDETUVOIP-UHFFFAOYSA-N;NA;NA;InChIKey=CZGFLAQOJPXVRV-JRSYHJKYSA-N;NA;NA;NA;NA;NA 482.2359 48.4 4;4;4;4;4;4;4;4;4;4 482.2489_44.7 0 0 0 0 0 0 806727.9013 585853.9475 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1031653.106 0 0 0 0 0 0 0 0 0 0 1979006.847 0 0 2232056.135 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 862353.3522 1749916.293 609265.1079 0 0 0 463672.8444 0 0 0 0 0 1066417.937 1750746.116 0 0 2043255.593 0 0 0 0 924931.4804 0 962354.2682 1504567.857 421457.9408 446431.0685 0 0 0 0 0 1349274.756 105124.4803 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2472049.585 679696.3514 0 0 0 0 0 0 0 0 0 0 0 0 0 721296.8963 1121847.434 0 0 0 0 0 0 0 0 555821.212 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2272952.615 1189934.64 654219.313 0 0 0 0 0 2253121.857 1091659.767 0 0 0 0 0 1092434.613 1008399.762 0 0 0 419938.6902 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C02808;C10746;C12062;C15275;C15302;C17960;C17961 Acetylblasticidin S;Phyllanthin;Naphthyl dipeptide;21-Acetoxy-11beta17-dihydroxy-6alpha-methylpregn-4-ene-320-dione;17-Hydroxy-6alpha-methylcorticosterone 21-acetate;11beta1721-Trihydroxy-2alpha-methylpregn-4-ene-320-dione 21-acetate;17-Hydroxy-2alpha-methylcorticosterone 21-acetate;2alpha-Methylcortisol acetate;Rhizocticin C;Rhizocticin D M+NH4;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+NH4;M+NH4 Multiple NA;NA;NA;NA;NA;NA;NA 482.2489 44.7 4;4;4;4;4;4;4 482.3241_39.1 49059801.77 95319446.81 81235812.14 83995919.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 81570052.7 78842995.45 95069015.39 87940082.32 96078285.69 91058617.38 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19108594.22 0 0 0 0 0 0 0 0 0 16935881.7 0 0 0 0 0 0 87470403.88 83198342.51 82096696.9 82937743.21 73499066.6 77820513.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 66686808.65 64448394.36 76347449.7 89718057.78 72258418.99 78510743.66 0 0 0 0 7315405.835 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 78967733.58 80866486.93 93804349.24 64409523.3 C08633 Pristimerin M+NH4 Unique NA 482.3241 39.1 4 482.3441_25.8 0 0 0 0 0 0 0 1064959.312 1624613.836 1642617.586 1661894.008 952028.959 2894144.098 2204102.877 1378545.38 1672274.074 700526.0729 114422.6376 2866310.084 1793917.025 2318673.973 894883.4879 0 1696146.862 0 0 1030725.627 3967341.678 217166.821 0 1486510.745 0 0 406905.0164 1130124.001 0 4357600.671 0 3119636.919 865813.8481 1837550.791 1395534.494 0 0 0 0 0 0 0 0 0 0 0 1402792.811 1948787.089 1151878.457 0 959341.7634 0 2735465.344 1607083.391 935731.4209 2728595.479 3490730.623 261237.382 1008957.415 2547658.046 1586346.932 698781.7955 324286.0193 906268.4282 2670934.264 0 0 1099171.443 370248.1029 1643683.085 695487.7999 790188.679 4550312.895 490912.2611 2401943.519 1260111.999 2755905.662 1081412.786 1920591.952 1713361.166 1413849.531 1720255.71 402475.4684 746093.2893 809401.6289 103404.3829 1550064.973 0 0 0 0 0 0 0 0 1176686.338 989051.9903 947349.906 499502.3941 1929965.149 2457659.1 1778810.476 1129384.147 1187559.165 717217.5101 818440.2906 0 1203027.988 1225372.433 1568456.822 1763807.64 1169553.123 1587384.85 0 0 1387441.982 2879153.371 1328673.105 1556901.476 1195813.635 900764.2669 867350.5628 1938765.264 1132116.318 1602857.25 2380606.611 2224730.905 681154.9917 0 1514736.241 1934916.524 0 1656274.489 0 425682.4665 0 0 0 0 0 0 0 0 1966364.005 1669266.958 0 0 640918.3701 0 0 0 2316451.583 1290750.039 1270955.054 225279.0987 0 1145095.414 1760789.15 2024328.799 870689.0978 2536765.184 0 642670.1346 569529.9244 4531602.165 2245902.303 1995296.061 0 2103426.533 1232921.027 5591629.842 1603414.375 2279857.347 706815.983 2879086.898 940515.3648 1686822.936 0 2709388.346 0 0 0 0 0 C06733 8-apo-beta-Carotenol M+ACN+Na Unique NA 482.3441 25.8 4 482.3604_40.7 38315953.74 94223940.91 98677135.65 103224218.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98358737.59 98372057.73 101469974.3 75016269.92 115017873.4 111534595.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 99346537.15 94512215.02 68093924.95 85303555.94 92802086.91 95665330.51 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 87545632.28 90138934.91 59301365.64 90493633.8 90291019.4 91470062.81 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95139538.23 96027245.06 93904908.18 50572212.56 C13903 1-O-Hexadecyl-lyso-sn-glycero-3-phosphocholine;1-O-Hexadecyl-2-lyso-sn-glycero-3-phosphocholine M+H Unique NA 482.3604 40.7 2 482.4048_15.5 1971308.741 0 0 0 366099.551 0 0 0 0 0 1668823.973 265090.886 1155498.989 1030548.586 0 2198120.462 0 0 2116607.174 0 1737266.926 0 1650088.583 0 0 0 482949.1516 0 1451014.652 0 2044491.276 1384005.869 1251122.091 1836893.947 5167126.963 0 658824.7671 0 1651156.115 387187.721 842442.3065 879352.7594 692768.5419 0 0 300904.7081 0 0 0 0 0 0 258701.1504 219308.6909 207557.2842 657078.8704 2201379.298 0 0 2428248.339 1074093.262 366200.3439 1165461.831 1578291.403 401752.6813 3435163.351 471443.784 480114.0254 530222.5555 202401.099 1992074.95 1323236.625 265244.2015 309033.2684 500518.9045 495764.5565 1940547.258 709120.8146 271013.7007 201044.0448 1133637.201 552247.8257 1373107.282 205772.3075 208654.107 391985.6171 547191.013 1108340.716 232232.692 281816.7221 220785.6132 140673.4517 199598.1764 163452.0889 0 0 0 0 0 0 522465.2963 147887.781 1147058.135 2303724.301 878850.5008 473622.2952 51062.94849 0 0 96756.05447 467163.9168 97928.07785 721768.8085 234803.4969 776936.6263 0 15104.30154 1082279.145 37428.33073 0 137517.9162 113106.953 1021878.45 93805.0529 253155.4495 373672.8573 227258.4482 2427459.833 631071.7431 1124079.205 634324.378 865300.9726 0 0 611980.8546 0 189084.3108 2588026.774 75740.24469 1537658.835 90687.56026 93132.76616 0 0 0 0 0 0 274917.6875 240336.9825 467379.0534 416887.7902 4701308.608 267343.4924 521042.7554 246366.1772 0 0 1673959.061 409446.3754 493728.6963 308002.3055 220348.9247 928497.2557 1524182.397 0 672495.6607 235203.6154 239858.1818 0 1195012.679 0 652155.867 0 1351611.043 0 0 0 822405.3242 487351.7226 256725.1322 0 753259.5224 1176898.495 1238878.116 249991.696 230417.8074 0 0 0 0 - - - - - 482.4048 15.5 4 482.5576_51.2 3801684.538 18538892.36 11383890.6 11055090.15 2594148.686 2184548.657 1263359.217 2964727.119 1951389.753 3442077.237 3698700.804 2449921.501 2970223.257 1928688.827 1626491.151 4093111.248 2665687.573 1784065.819 2695912.528 1309764.725 2434166.938 3921804.552 973022.7129 1698891.885 2316346.591 2254312.541 1587433.469 2305560.402 3035955.888 6211797.595 2105999.41 2659204.131 1593347.703 2236940.008 2703204.814 0 600865.7788 2869044.974 1921765.863 2547358.632 2836437.185 3067315.029 3854232.357 3010130.663 2016585.034 2209976.649 3765547.322 5413871.639 0 14320050.38 6551388.755 6601785.773 1624107.762 2244482.716 1942922.564 3278581.871 2811605.151 2712679.05 2440552.035 1968909.65 7225043.509 2268752.393 3602495.943 1534203.114 1680855.438 1713718.259 1695584.203 2236621.02 2435008.568 2317290.783 2230240.513 2301590.5 1601559.988 1002701.592 1813652.788 2822494.699 2560224.412 1557362.46 1290948.374 2186255.456 1610882.974 2392457.199 1118882.342 2362806.778 1876205.506 2719467.486 2399996.66 2141088.977 1815419.302 2570494.204 2116590.141 2565075.266 1958523.353 2202383.567 11359985.26 5918507.301 15225837.47 13333399.29 10208674.2 10377570.65 1785929.813 1504119.912 1397469 1022423.815 1845845.882 1632834.066 2472547.028 2020073.255 966162.7817 860994.4157 4282332.622 886364.7281 2607204.199 2324977.251 882414.9794 1870128.667 1077455.097 2862166.588 2977456.132 3158112.004 315719.9423 1155861.927 1056399.182 1737608.056 4517625.828 3256898.921 2334548.783 1914944.668 2391837.675 3678408.189 2609188.483 1887454.264 2470628.616 1470670.665 2263771.119 1684854.06 2382220.375 2157898.693 3449733.613 2301618.813 1948632.166 1489485.652 7965080.539 10933071.95 8646183.762 13073772.28 3751886.375 3282293.099 1977971.1 1870869.799 2463117.888 3345045.504 1820879.017 1208595.201 2426763.82 2029937.487 1667259.644 0 3303531.201 1658373.973 3027379.876 3811076.81 1771881.988 1700852.976 0 1924683.677 1693738.138 864014.9335 750741.4421 2418733.637 2757960.1 1803565.872 1344590.597 1796052.344 3532683.154 1490701.693 2918083.847 1145897.402 0 2742870.036 1658982.336 2074370.743 2941128.136 2306172.82 3391939.865 1738245.602 2068853.121 8961991.277 12262913.93 12115148.22 3612955.924 - - - - - 482.5576 51.2 4 482.6128_55.5 0 19546525.31 5075343.611 8688655.694 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4291262.981 0 0 0 0 0 0 0 0 0 0 1533516.744 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10952265.03 12256229.67 8595639.959 11368616.94 14062144.43 5913204.158 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280555.3797 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12142552.75 13322578.97 10528155.99 13576391.38 6812238.723 9585055.355 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5079800.651 0 0 0 0 0 9470673.834 0 0 0 0 0 0 0 11106147.17 12304172.13 12702105.2 6949231.166 16420463.13 10580812.99 55728.40797 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2255156.493 0 0 0 0 0 0 0 0 0 0 0 8540426.433 7969677.835 7881347.699 0 - - - - - 482.6128 55.5 4 482.808_59 0 1375534.252 0 1975954.604 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2137660.215 1111731.968 790949.5352 1455259.644 1208108.627 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1017549.24 0 985069.6695 690421.8885 589520.0829 1080870.595 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1686771.426 0 0 0 0 0 0 0 0 0 584352.3926 374386.9376 1953229.813 763307.8147 789312.7541 805947.4141 0 0 0 0 0 0 0 0 0 4395019.51 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1077688.323 961491.1998 931224.1943 768540.4133 - - - - - 482.808 59 4 482.8305_80 1018897.423 0 0 0 3714857.037 4233706.095 2761971.203 3802615.153 3857919.359 4908546.402 5797427.4 4863802.51 2112678.994 3505617.866 4051627.815 5846615.334 4502823.247 2616794.589 4293536.64 4747876.22 4243480.873 6703052.996 2481296.74 3888894.207 3231792.634 3622864.909 3840417.8 3547475.93 5867248.754 4543494.719 4619909.411 4213322.424 4336625.16 5274027.715 5482991.991 0 3268212.52 4919452.193 3916283.416 4117727.798 5203755.442 5226705.182 6699493.076 6548826.562 3943990.67 4058113.854 0 0 0 0 0 0 2066704.37 2294876.298 4002636.93 3404706.457 4643504.67 3973249.093 4727763.798 6131595.3 4649819.043 5136123.667 5880110.24 5959199.289 4208838.569 3474919.982 3112765.393 4855346.323 3790764.732 5408470.751 4125010.215 3783714.126 2042273.573 1937730.051 4700540.799 5753573.322 4942909.884 4560852.723 4289143.577 4595520.291 4754911.999 3916315.567 4228378.115 6883319.368 5156832.179 2353479.663 4983655.682 4671975.741 3862988.408 5975174.762 3448517.021 4107449.883 3374085.429 3159132.017 0 0 0 0 296748.3599 0 1731769.613 1671650.904 3993231.106 3882096.325 5191255.837 3729354.976 5185529.801 4784659.182 4930047.775 1877695.141 6007721.959 3946791.088 5616253.58 4576050.32 4133594.585 4548451.802 4322224.766 4867930.783 4681465.639 4483927.598 1728805.401 1706200.515 4754891.475 4795230.086 5681474.9 4732724.924 5182146.627 4538709.479 6654140.271 4463105.46 5324658.537 4510241.901 5433760.093 4048784.139 6206756.982 4055689.564 4545149.237 4572140.937 5578111.835 4085857.551 2520521.319 2699656.888 728383.2331 1432128.332 0 0 1495496.832 1798859.055 2333876.345 2341583.362 4433648.575 3563749.951 3690218.178 3481502.801 4668423.522 4666274.909 4749169.682 4979612 3924074.963 4882616.141 5957871.118 6646002.373 4024975.933 3833761.08 3485348.461 4296299.008 4542456.961 2327475.596 2315170.42 5773506.576 4684493.864 4947562.499 3188244.369 4255757.593 5385205.843 7648882.197 4629352.369 4044835.822 8741219.865 3651890.171 4304685.045 4409145.771 4970644.806 4292633.04 5930021.983 3254766.532 3135364.378 1146026.439 1271952.253 1415684.198 2378439.771 - - - - - 482.8305 80 4 482.8367_66.7 0 0 1531197.35 231073.2419 1237207.713 3635101.117 4093238.219 5087613.676 1371058.913 5606321.664 5279032.519 6130522.577 2160990.496 5103584.54 5405631.451 3488571.546 4281672.015 4928244.795 4881563.868 3379036.165 4112326.834 6025656.921 2830120.694 5014558.926 1990811.133 1390993.631 4350615.463 1886214.648 4680049.199 3548443.305 4680122.295 5121500.783 4198053.681 5238324.196 5108332.381 0 3421907.902 4676618.355 3441390.549 4736005.261 4213432.555 3514011.11 5232314.887 4004039.432 1322097.869 1079327.12 1907807.377 891005.3231 0 0 382638.2761 1148766.604 3075474.321 3391599.491 5913474.437 5115782.908 4405594.022 4927991.785 2490802.565 3381031.293 2953240.733 5460269.514 6345474.298 2632179.639 4506287.951 4502522.49 3825619.728 4652052.548 4866224.994 4211066.957 4954024.466 3493880.568 3345105.538 2148239.266 4125394.295 4874973.51 3327236.454 4394944.984 3412340.738 3457013.136 4353019.275 6969173.383 2460568.699 4486168.142 6023598.873 2635498.762 2630175.804 4284332.387 4527762.689 4736263.846 3628437.738 3275844.967 3304076.56 1884382.963 278933.2897 594164.8489 393166.6781 745135.7558 992729.0143 930849.1755 1939844.195 2106749.551 4996769.004 4415591.692 4030878.752 3213310.142 5022552.352 3740622.166 4032668.268 1870281.711 5289454.171 4021282.209 6798240.148 4636090.148 4735433.028 4238109.254 5178995.441 6233465.413 2313344.286 4942855.546 2137852.619 2252527.468 5589643.165 4118457.479 4431528.084 4941735.449 4936160.698 4362911.166 5611688.128 5136203.442 4610695.451 3833142.187 3028111.077 3490432.724 2389212.637 3633600.929 4185207.348 4486860.881 2980258.681 2307995.204 2480980.757 2052743.055 927179.4141 443913.4357 562218.6198 1050079.033 855994.0719 857459.047 3413343.457 3299585.316 5598791.854 3713923.288 2881033.653 3392340.578 4752716.251 4013087.426 4990184.507 3961207.593 3762056.027 4168758.323 4603184.259 5766901.129 2005067.152 2167626.532 3787344.932 4761591.154 5612233.776 3572531.725 4077742.669 4961237.139 6792042.718 4198061.005 3234079.148 2259110.374 3938345.078 2395699.632 3776473.672 5368051.116 4078685.205 2922784.252 2151981.583 3660270.064 5044036.055 2882195.777 3243989.39 3870660.922 3651452.392 636892.0568 1066445.341 1332927.538 2559056.283 - - - - - 482.8367 66.7 4 482.8567_29.9 164407.4013 199047.3771 0 1374630.481 1014373.627 102715.28 179084.7348 0 2144624.661 0 0 0 1346449.437 0 0 162692.3815 0 0 1141570.42 0 0 0 137258.9034 109343.3124 1801911.698 0 2581370.375 113441.4697 0 0 0 0 0 149670.5721 0 3369363.29 0 0 1629214.287 175640.6151 0 755437.944 0 1124470.884 0 2082353.597 886023.5025 1231591.151 717334.5227 137143.2253 125599.8975 984871.2484 0 0 185562.5376 0 1448685.565 210530.783 196216.1583 0 0 0 0 231594.5341 127102.656 151173.5722 224203.9286 0 2230534.261 251623.7612 0 1168817.956 1346386.952 927938.2271 1202166.629 1945034.655 898384.4568 0 923785.2988 1633746.724 0 0 2076742.427 160364.398 2737245.278 2993488.369 1477509.483 201853.9232 209804.2265 165268.1906 0 179999.5501 847227.2194 2674898.412 174775.43 950103.6579 213971.5747 77627.27497 60871.3401 53551.57427 1391010.511 1805577.022 1319004.159 77143.50039 2370651.376 1957755.877 126038.871 1041609.762 263014.4685 1839553.386 0 1133493.147 0 0 0 88725.78897 43674.25942 0 1350638.24 3429393.894 1681267.828 801760.6952 0 0 78330.91492 0 0 0 0 0 44569.99414 0 723731.3052 82865.30661 2712123.705 2786579.354 103882.1723 0 0 1393882.381 810510.3819 1824410.623 106869.1929 70014.76804 0 47864.1825 692314.3242 61484.23882 75684.96152 586007.1292 105252.0874 1679950.208 1507543.824 1475811.035 969449.0248 2969651.766 0 0 84820.07058 1005532.786 560930.4255 1142802.574 1653677.711 1552728.235 1389267.591 0 497060.0231 107847.6951 665583.5426 761611.6867 0 1278859.017 1504152.578 1939051.723 765909.1975 0 2876563.024 156302.9029 1533578.805 121302.5368 1802300.284 141577.0684 1546470.854 1186535.963 901163.5612 170028.5935 984135.7295 148433.1505 93243.11456 109567.4723 124819.3847 C11744 Salvarsan;Arsphenamine M+2Na-H Unique NA 482.8567 29.9 4 482.9455_68.3 0 0 0 381735.0622 3189427.253 1920426.926 910274.4404 2412570.179 1492933.3 882392.3854 2028676.106 1011886.484 1174396.232 2729936.717 2257596.384 1939844.534 2323896.72 2088322.765 1274853.558 843887.7496 1639531.921 2459630.481 1599390.685 1839264.61 2712155.224 5381293.144 1770027.733 1548383.615 2067249.583 1101027.716 2437717.592 1764783.458 2599388.121 2174136.307 1977017.607 1660668.836 1836259.472 2754307.913 1819870.111 1643920.191 2461735.1 3018601.684 1885496.882 945142.4557 3156372.926 2092089.039 1263987.846 620414.0105 0 90005.04123 2318003.272 2213913.964 3365199.788 3472517.886 1498709.543 802551.7878 1127676.445 1819699.203 2581283.913 1417312.25 1454066.481 974886.3569 3891617.4 2038227.039 942012.8748 597782.2841 2615611.262 1925033.575 1614107.056 1206819.846 585577.507 2500107.778 3308194.037 3309064.012 1574045.497 1452552.717 3842816.722 1805399.701 1707145.758 1821614.236 2009357.033 3494550.822 1607356.689 1712536.501 2001307.358 1498479.589 1655219.537 2739858.264 2453845.817 2096488.536 3104534.935 1609126.796 2436369.253 2197560.158 885114.7719 2170616.912 493277.257 317535.3116 526211.515 737505.3507 3391279.466 3581259.115 1343727.033 1920898.771 1250281.943 741754.7538 1361750.645 1461220.262 804575.0613 882894.7338 2097545.329 503223.3709 2238222.892 882507.2701 1678117.985 2514691.717 2577119.646 2733568.536 2470262.007 2192676.664 2676101.862 2818117.116 2157068.1 2745048.272 1778868.772 2419559.153 2663188.591 2845536.517 1740963.277 2604330.57 2556742.581 2316671.583 2101098.854 2767625.607 2321956.407 1739999.943 2090453.025 2831882.315 1930700.045 4451924.733 2029871.896 2579168.37 487713.357 165180.5938 237643.2577 715204.1326 87062.13304 745075.4893 2372026.515 2765121.094 1306281.281 1897673.899 2055556.2 3272733.34 2010780.498 2411799.208 1383638.495 2297576.714 1864825.875 1580791.978 2588733.249 2408250.707 1285183.616 2612089.407 911498.9747 2266145.812 1126960.565 2452725.537 2033273.565 2163190.147 2459030.304 2297016.987 1143216.16 1357496.697 2526409.452 2019596.562 1177546.465 2011246.938 1953514.721 1669393.768 1915707.306 2014296.242 1972202.389 1953636.316 1985222.817 1351578.612 1524825.644 1772660.808 1442535.031 0 0 C18806 Quinclorac 2M+H Unique NA 482.9455 68.3 4 482.9686_65.6 0 0 0 0 0 456176.3388 0 0 0 0 0 1275175.399 1781013.5 0 0 0 0 0 0 0 0 0 1156323.12 1290583.026 567158.431 0 1910930.379 1427869.259 563662.5069 12334198.92 825601.9729 1211734.885 1212531.893 0 3054329.468 13050937.75 2012962.719 0 1381846.75 835355.5908 0 1325714.64 0 1453524.099 728196.0734 1492090.307 0 0 0 0 0 0 0 0 0 0 0 0 0 1196591.768 0 3866842.807 0 0 0 0 0 0 1679324.816 3722237.709 0 0 0 0 2240792.331 0 0 0 0 6577077.683 0 0 4182836.961 2931852.949 0 7599039.763 0 5789601.627 0 2537535.745 0 2933745.675 1554447.826 0 0 0 0 0 0 0 0 0 9952293.771 0 450230.4556 0 0 0 0 8044124.073 0 0 1788526.369 0 0 0 0 0 0 0 0 0 0 0 1910884.179 0 0 0 0 0 0 0 2384891.855 0 3906676.919 0 1729828.674 0 7037764.925 0 2373875.21 2793577.711 0 0 0 0 0 0 0 0 0 0 0 0 0 123013.4662 4260795.907 3165147.585 0 3296991.291 0 0 1552177.563 0 17759169.03 1133943.166 0 0 0 5471382.371 0 0 0 1140208.085 4029005.761 2079211.297 1404958.779 0 0 470114.055 1489272.879 1389547.201 0 0 402651.1452 791518.6111 1476273.325 0 0 0 0 C06949 Diazoxide 2M+Na Unique InChIKey=GDLBFKVLRPITMI-UHFFFAOYSA-N 482.9686 65.6 4 483.0192_84.8 0 0 0 0 0 0 0 0 3142705.909 0 0 1998707.64 0 0 0 0 0 0 0 0 0 0 0 1818108.632 0 0 100045.7382 0 0 0 0 0 76893.8096 606779.2814 0 12876612.67 0 0 0 1050566.895 0 0 0 0 909940.5054 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2528072.031 0 0 0 0 0 0 0 0 0 0 1211553.07 0 0 0 0 359090.9894 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1515614.401 0 0 0 0 0 10752742.24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 461673.1205 425974.899 0 0 0 1386397.643 0 0 0 0 0 0 0 0 0 0 0 0 980087.4358 0 0 883323.0921 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1789805.755 0 0 0 0 0 0 0 0 0 0 1504137.242 0 0 0 0 0 0 0 C07034;C18732 Guanabenz;Fluoroglycofen 2M+Na;M+ACN+Na Multiple InChIKey=WDZVGELJXXEGPV-YIXHJXPBSA-N;NA 483.0192 84.8 4;4 483.1201_98.7 0 1432691.127 1149134.959 999458.4958 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4452578.36 2104089.316 1682198.491 0 477593.6707 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3673662.77 2245188.093 787651.7181 1086212.229 994973.491 1019094.138 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2370105.154 1218689.524 1846946.34 1902220.976 1094065.707 932684.2025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3577588.258 2148874.261 2101808.439 0 C04204;C09465;C11800;C17484 N-(23-Dihydroxybenzoyl)-L-serine;23-Dihydroxy-N-benzoyl-L-serine;23-Dihydroxybenzoylserine;Glaucolide B;Thiaburimamide;sec-o-Glucosylhamaudol 2M+H;M+2Na-H;2M+Na;M+2Na-H Multiple NA;NA;NA;NA 483.1201 98.7 4;4;4;4 483.1766_78.5 11905937.77 0 0 0 13672906.43 12464842.17 666383.1632 5670653.793 17818429.71 16578243.22 20740608.69 34125688.77 36976493.71 11067742.91 8591960.102 33501700.42 21189400.74 819468.7934 9390067.263 14298302.6 15744292.35 20813772.79 17570877.43 17932867.55 11285621.13 11639072.77 24106792.65 17003448.27 27642785.43 21015347.93 22852666.5 11680468.4 22767316.02 26922323.29 17304598.78 24497539.09 29495733.12 37538462.19 14178259.83 19966545.43 28495809.21 35280304.45 15702944.69 25039974.88 12590318.94 10648587.06 0 0 0 3937619.481 4264295.858 4354291.022 4713081.466 4615507.25 12264225.58 6398387.306 13091806.85 10202408.36 9638170.271 32984966.18 12167415.96 17127152.78 31847091.43 20548787.4 21231051.44 12513080.63 7804122.873 26100569.27 20905881.45 29524572.91 15455011.1 9848683.537 4723285.673 4808867.324 21994454.73 18785491.88 13333726.21 14787490.94 10819389.72 19233267.02 20177373.18 12125991.86 22944098.87 45646185.51 15597954.36 63472289.47 20069246.66 13672648.63 12302660.84 23915077.15 9209252.694 19256628.55 11173944.5 10620095.3 4155089.332 4429611.843 3971204.593 3832172.194 4469471.015 4199596.289 4485854.825 4379590.274 16591823.2 8690185.175 38773163.98 10337455.67 20576464.53 9484933.103 12032520.28 13807290.87 34375900.26 11421474.12 16498033.02 16618831.64 15292518.17 11998792.94 12222874.4 17734608.86 18891506.98 18229167.72 4104627.313 4088300.628 22015150.49 20373308.7 39414317.39 18734470.61 19691369.99 13192632.33 44676290.14 45164464 17406741.55 18724614.33 28300057.43 9455120.622 47494911.42 10720976.52 11910162.98 18288451.64 14507877.87 10120763.49 8687648.769 8649397.598 3717516.938 4054994.306 3629345.701 1684794.41 2206000.379 2496763.084 2269075.867 2241512.4 7613584.902 5866049.699 7385611.141 5808028.566 17599153.03 16809636.3 17814811.33 31268279.7 17300073.27 28661767.32 18592202.64 34584488.15 11480536.88 15121017.56 15130779.9 21998762.52 10832290.22 2235477.449 2092241.545 20273306.12 23808385.67 32440609 6992590.382 20167512.36 39974112.25 36262841.2 21380269.23 16702158.97 37324073.36 18745636.16 36733137.1 24338643.41 19191160.66 18746111.42 32646366.81 8465011.78 8203887.43 2726922.779 2692544.708 2160669.83 15405524.53 C00504;C03502;C03946;C04074;C07667;C07751;C10553;C10729;C14963;C15555;C17446;C18924 Folate;Pteroylglutamic acid;Folic acid;Flavonol 3-O-D-galactoside;Flavonol 3-O-beta-D-glucoside;Flavonol 3-O-D-glucoside;Isoflavone 7-O-beta-D-glucoside;Gossypol;Dofetilide;4-Demethylpodophyllotoxin;alpha-Peltatin;2-4-(Acetyloxy)phenyl-5678-tetramethoxy-4H-1-benzopyran-4-one;Flavonol 3-O-D-glycoside;Flavonol 3-O-beta-D-glycoside;Kurarinone;Benquinox M+ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+H-2H2O;M+ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2Na-H;2M+H Multiple InChIKey=OVBPIULPVIDEAO-LBPRGKRZSA-N;NA;NA;NA;InChIKey=QBKSWRVVCFFDOT-UHFFFAOYSA-N;InChIKey=IXTMWRCNAAVVAI-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA 483.1766 78.5 4;4;4;4;4;4;4;4;4;4;4;4 483.3305_32.5 12375156.24 21771410.15 21161404.83 21072499.82 0 0 0 0 1586902.136 572521.0787 0 605766.8702 2623097.121 0 0 0 0 0 1865998.607 0 0 733274.0125 0 2971165.97 0 0 0 2693723.764 0 8868143.603 2806091.47 0 0 593805.6791 0 4425364.766 0 0 0 0 1574209.547 0 0 0 0 0 19151649.13 19830686.26 22420461.99 19799249.52 20769248.32 19940875.01 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198343.6622 0 0 0 0 0 0 0 1248228.435 1167551.516 0 0 0 0 0 0 0 0 0 378779.3841 0 0 0 0 0 0 0 16441558.48 18572755.65 16552374.69 23529803.31 19726713.75 21384613.78 0 0 2411989.8 3794377.945 1202232.027 0 2968536.093 4017749.659 3754991.117 0 0 0 1440239.45 2316210.579 0 1628465.537 0 4093425.967 2955953.288 0 0 0 0 0 2647067.919 0 0 891304.567 0 0 0 0 3419700.201 0 0 0 0 0 1811181.785 0 0 0 20647058.7 19501143.34 24366549.2 20558410.4 17007713.06 20776865.19 0 0 2705455.316 0 2243323.658 0 335325.4052 0 3686295.164 7003645.098 1393286.582 0 1174139.237 0 0 0 0 0 877172.8377 0 0 1256908.178 0 0 0 0 0 2201113.212 0 4794614.595 0 1379344.817 0 1431234.526 0 381505.2655 0 0 0 19650757.66 20496024.4 22349612.27 16443222.69 C09993;C10003 Adouetine X;Frangulanine M+H-H2O;M+H-H2O Multiple InChIKey=OMVRKRVDDRUXPW-PFONDFGANA-N;InChIKey=ULQXKOIGVXLOOC-PFONDFGANA-N 483.3305 32.5 4;4 483.3421_32.9 0 0 0 0 0 1746368.051 0 0 1730369.531 0 0 1243586.797 0 0 0 0 0 0 0 0 0 0 402014.7427 3707816.86 0 320936.1733 0 0 1298729.265 5765007.111 0 0 0 0 0 2301234.905 232784.4289 0 442647.0065 3526573.645 0 0 0 0 0 0 0 0 0 0 0 0 1560156.571 626684.4847 0 0 2430598.071 0 0 0 0 0 0 0 0 0 0 3011646.764 3483543.429 0 0 0 259823.9386 610789.602 0 0 0 0 0 604896.0364 1227822.058 0 0 0 0 0 2441089.183 0 0 0 0 0 324348.0946 962830.4252 0 0 0 0 0 0 0 0 0 0 922974.3808 0 5338419.1 0 0 0 0 440738.0202 0 0 0 0 0 0 0 3488692.571 0 245338.5213 0 0 0 0 513791.9832 2618368.185 0 2152616.914 0 0 0 0 2883327.7 0 0 0 0 0 1346043.838 1791492.004 0 0 0 0 0 0 648077.7465 892060.6102 0 0 0 0 0 580387.6227 3639746.828 3420593.478 0 0 0 0 0 0 0 1413836.005 0 303046.6012 896830.7471 0 0 0 0 0 2064820.459 0 0 0 0 0 1292694.543 1367072.464 0 0 0 1331045.078 1235453.569 0 0 0 0 - - - - - 483.3421 32.9 4 483.364_40.4 7222776.754 24727368.23 24769526.9 24017287.82 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17292557.17 17073468.35 23283044.35 13619404.4 27379821.94 23522275.54 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21014642.95 24521005.66 19022504.77 18757225.07 23467614.06 19037182.79 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21617914.34 22309808.5 19889063.79 22910404.23 15938375.84 22485689.97 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20290816.99 21185188.32 19196579.56 14638589.21 C13903 1-O-Hexadecyl-lyso-sn-glycero-3-phosphocholine;1-O-Hexadecyl-2-lyso-sn-glycero-3-phosphocholine M_[+2] Unique NA 483.364 40.4 2 483.8501_26.2 0 0 0 0 0 0 6196586.96 11360717.26 10730436.78 9522171.995 11620377.96 15347734.71 24625719.31 15273065.4 15329396.36 12310114.47 11272790.33 11990979.16 19697169.93 8138946.221 11348932.4 13230450.57 0 14695291.24 0 0 10426346.57 26463515.81 6616098.556 0 20954169.7 8852956.84 0 13630584.43 13743954.53 0 13305324.87 8435437.705 9018404.369 14926938.14 14427127.58 11058960.35 10632210.13 9533876.027 0 0 0 0 0 0 0 0 0 1357662.889 19424294.26 8540250.249 0 10278647.76 11086033.89 11272544.35 13338862.36 13535347.2 16889276.92 7148387.422 13047672.44 20431195.23 12664384.56 11521791.41 18035334.64 9272722.842 25098451.26 13997369.77 0 1168478.21 11477835.97 11498747.51 12426243.98 12363607.25 13709640.92 13363395.32 15930514.17 9098207.535 16462551.26 12311507.05 16819693.86 15937997.29 8982347.866 8372488.556 11288339.2 8230826.507 10842426.29 12004064.29 0 0 0 0 0 0 0 0 0 0 12256442.61 13395384.16 7367391.506 8436936.615 17538722.35 24958075.49 27750575.77 16682856.48 12014376.01 7489141.574 12827586.16 13311850.76 15951499.09 12644102.48 10620629.83 16587803.21 14137919.45 13188058.88 0 0 12113708.08 10852057.26 15361268.36 11243637.31 10340290.15 11467911.49 14973305.95 11849514.17 11176277.24 11494718.54 18779021.44 22262496.58 9845536.682 10026227.65 11220328.04 11389711.62 14612597.04 15533404.59 0 0 0 0 0 0 0 0 657029.7217 0 12757823.76 10183036.05 8068856.535 8977407.623 13863072.84 7182825.647 0 0 17000009.32 9553236.13 11866005.1 8730019.472 0 9981427.595 24958577.53 13397954.75 18313840.49 0 0 15382127.77 10974997.82 18622466.12 11588228.53 14166208.12 12421494.66 18140527.11 11366855.45 27431916.07 13786806.41 16234000.8 13409537.32 18877804.54 10460679.01 8857145.567 5342066.054 0 0 0 0 0 0 - - - - - 483.8501 26.2 4 483.8637_98.7 0 0 0 0 0 579629.411 0 1345674.005 0 653605.9886 0 0 0 733898.5061 1511382.853 0 0 1453864.133 0 1359381.634 892366.7233 0 642029.5165 1183621.737 0 0 1029422.169 0 0 0 0 830261.2316 0 1107960.509 716731.8745 0 0 756776.3439 1577881.542 0 1132220.88 0 0 980373.2208 0 0 0 0 0 0 0 0 931997.8184 1361023.976 1478380.548 1749522.19 1263135.365 1367185.482 1329734.612 667160.6697 1546660.248 1217274.111 891059.4545 0 991957.7078 1092236.194 1212066.777 849609.2155 840047.8782 882348.9948 1394672.564 1214227.228 1271707.588 1376798.313 1004428.458 1099319.074 1576365.557 1457161.484 1373980.548 1064124.44 1040977.262 1159060.114 747668.5147 634419.6644 1438763.711 0 1075372.82 1528051.287 1658659.142 940922.2236 1434044.958 1195682.482 0 0 0 0 0 0 0 0 1357674.035 1329902.26 934118.3854 1370883.226 0 1611996.514 1064621.331 1532736.102 1259423.283 0 0 1501109.174 0 853194.9317 1131313.264 1548446.35 1541597.582 1107668.724 944804.4015 1212690.657 1436315.152 1403259.7 885792.231 1005539.296 338752.675 488663.3888 1252904.701 1067674.629 0 0 0 0 875475.1945 1308019.414 419808.3084 1505095.98 1463769.907 1464561.58 1301413.59 1138381.102 149759.4319 416659.6937 0 0 0 0 0 0 1711285.037 1651748.865 1458413.976 1593751.951 1497138.142 1367142.596 806183.8838 1041312.005 0 345641.8007 1120802.182 729804.2472 0 0 391297.7024 0 0 545811.4778 1487814.397 1603567.432 1623074.149 1271415.664 1145822.298 851308.5001 1194204.625 687733.9974 297673.8622 845231.6162 915555.5435 902386.8035 1633405.867 0 0 919208.0436 1130804.033 1028566.229 861630.0679 610466.085 762596.4256 0 0 0 0 - - - - - 483.8637 98.7 4 483.9083_69.4 2276934.862 1008319.945 985893.1423 911594.5057 1302534.84 1272685.62 0 0 0 0 0 478389.7381 1941876.812 290296.9609 387876.9873 0 0 0 0 347033.5966 302957.996 0 1051685.142 0 1233927.228 1253694.894 547598.1966 0 0 0 0 0 231719.9664 604974.0887 877369.0557 0 0 793773.2507 433542.1606 0 522911.4827 0 0 0 1339943.808 931550.084 948202.6602 1053819.07 877171.3341 1145969.676 1069853.644 1426679.973 958613.8594 968066.3283 0 0 238422.6941 0 427132.8517 1509779.756 709175.4947 607548.9064 901514.1462 0 780211.4101 603387.4741 0 765482.5676 978637.6861 780876.8784 287639.1464 323498.2976 774357.5454 805246.5511 516453.6351 0 0 304395.9752 974521.6522 792916.214 420166.0196 481077.7943 497913.013 734344.8573 970857.9112 2682713.501 626749.9211 0 0 879584.4297 0 0 1502324.538 1401459.29 1259816.63 1067021.456 1143557.636 992616.6653 1050764.696 895308.7933 822958.8681 722434.6344 0 0 1868798.756 0 582301.0704 0 0 0 2383192.246 422813.4233 0 0 450172.8959 0 434042.4596 0 323029.5356 698394.6073 721963.2898 682011.1967 0 906384.6608 0 345080.9186 0 0 0 2348442.426 0 0 956196.0135 340642.121 1006429.901 364069.8372 339942.9356 470487.5164 945121.603 357232.9742 1168097.061 1136631.354 1004858.145 856126.7329 903222.2087 725556.5426 969234.8658 969343.8751 557137.8866 608690.6811 0 0 194692.6463 0 0 0 0 0 843354.5986 281258.8868 0 0 0 0 0 433654.8323 0 542703.4081 533519.2122 0 0 0 0 0 0 0 0 0 836889.5233 0 0 0 1255347.854 0 552746.9603 979431.8569 1036651.812 954916.9942 912587.3747 827857.7752 1921492.58 - - - - - 483.9083 69.4 4 484.0437_46.7 2128539.378 307885.573 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2384541.331 311102.831 1434552.948 2273559.255 1093249.024 2245959.224 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120722.5586 0 0 0 431631.7941 0 1196304.241 0 0 0 136547.5692 0 0 0 0 2199008.8 1054957.418 3586578.587 2906239.499 1418053.004 1414594.053 0 0 0 0 1313378.646 0 0 0 0 0 3403727.422 0 0 0 0 0 0 0 0 0 0 0 140885.4433 1137373.888 0 1054580.281 0 0 0 0 0 0 682758.0383 0 0 0 0 2194576.487 0 0 0 0 1256598.674 1527820.979 2840660.455 2588475.209 1015303.451 974425.8401 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1928988.886 1450007.113 3495335.587 1193367.564 - - - - - 484.0437 46.7 4 484.1172_98.4 0 467872.9763 587357.0692 971991.394 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5367611.214 1905878.075 496429.1547 800052.0525 2404283.982 2074670.899 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6698416.397 5178843.954 924109.8365 468837.9365 1739893.305 1018176.355 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4614102.601 2398422.827 1440390.58 1440576.867 1212796.94 1361214.224 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3925795.053 2414196.924 2071437.746 0 C10961;C13973;C18826 Triasulfuron;Methicillin sodium;Meticillin sodium;Sodium methicillin monohydrate;Dithiopyr M+2ACN+H;M+ACN+Na;M+2ACN+H Multiple NA;NA;NA 484.1172 98.4 4;4;4 484.1807_78.5 1794883.054 0 0 0 2130788.899 1814823.414 0 872076.883 2603790.858 2462544.548 2849837.616 4460143.087 5221441.467 1614552.459 1434469.887 4669303.942 2700183.632 88167.71748 1417334.146 1935267.831 2100651.247 3302754.111 2431742.472 2575811.221 1848952.339 1816235.906 3798365.037 2542439.82 4166119.599 2219950.105 3161074.67 1857520.391 3122717.361 3442574.109 2454093.961 882883.3211 3998950.566 5381527.674 2114078.287 2396001.765 3848251.759 4682836.082 2326280.874 3723836.072 2061984.819 1343106.663 0 0 0 0 0 1065133.895 497545.2458 907765.4729 1626270.373 664377.4824 1807652.632 1323299.252 1112076.087 3790768.393 1532723.779 2283202.597 3972997.784 2925415.144 2917740.478 1718881.403 1094835.889 3605441.581 2859198.803 4158663.145 1758574.393 1279782.403 562016.4652 577901.3277 3050750.82 2463409.802 1812017.715 1964150.77 1474869.45 2728076.29 2640492.259 1820775.207 3054091.526 6410380.458 2047400.84 8746067.068 2656870.523 1826715.758 1729113.785 3501069.764 1175881.594 2719655.069 1673410.685 1371999.091 0 634034.0664 0 0 0 0 494524.676 446223.6957 2210738.648 1152568.614 5140492.112 1143296.181 2456591.387 1090274.856 1598378.704 1703644.629 4340420.176 1395703.812 2191807.562 2199930.76 1856082.583 1605222.119 1578548.912 2181207.067 2603198.04 2309614.225 404735.2784 1568589.738 3025356.127 2669909.623 5133467.585 2616072.15 2977357.095 1937591.094 6220410.757 6421541.338 2545670.047 2457922.59 4131506.338 1334130.217 6485749.059 1487355.752 1522034.749 2553159.639 1947480.565 1284834.262 1146060 1185107.401 795012.61 405621.4143 0 1871802.04 528679.5604 296023.9557 223776.3965 568913.0377 1120378.165 637700.3998 961021.5207 522141.8201 2280267.433 2595602.404 1013332.251 3816325.507 2253416.081 3809490.255 2445773.291 5327711.041 2329277.16 2985178.455 2934789.966 3031290.059 1587855.137 156163.4201 501697.069 2751148.166 3391404.359 3757848.599 841426.9686 2658769.026 5384519.668 5227493.201 2499364.101 2162582.236 5163830.402 2493729.333 4447436.497 3035275.141 2299997.113 2747739.512 4580928.926 1204646.215 1069209.525 180537.7965 118040.9012 0 1992705.053 C09765;C11645;C13334 Agnuside;Lamioside;Pitavastatin;(3R5SE)-7-(2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl)-35-dihydroxyhept-6-enoate M+NH4;M+ACN+Na;M+ACN+Na Multiple NA;NA;InChIKey=VGYFMXBACGZSIL-NDDZYTDBNA-N 484.1807 78.5 4;4;4 484.3307_37.6 0 3253732.278 1898084.968 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4254040.765 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2251370.127 1628469.431 1857135.037 2345124.259 1424625.73 2114592.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2027876.278 1964181.161 2088759.425 1661052.317 2278917.868 1773660.01 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1892550.614 3504177.548 1847515.614 2456343.005 2542565.743 2765401.93 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 890386.7345 0 3139512.623 1082014.078 C20340 L-Ascorbic acid 6-octadecanoate;L-Ascorbic acid monostearate M+ACN+H Unique NA 484.3307 37.6 4 484.3497_26.8 0 2887747.076 0 0 0 0 4182595.85 6301223.805 7609881.902 5275896.573 5601463.362 7442497.738 10480075 8986313.106 6533174.517 6223613.671 5119434.72 3892129.412 10167137.54 6446445.401 5693941.386 5940953.427 1317273.839 9836890.559 0 0 6181297.727 12154662.61 4710195.888 35982621.95 10962552.37 5614972.108 2179335.083 7104936.578 11935944.65 25330529.48 7236109.056 4824489.28 4537361.522 8012112.34 6424748.261 6035950.823 4173221.578 4848463.862 0 0 0 0 0 0 0 0 0 0 15289180.13 3876281.919 0 9141387.321 17203078.62 7917131.499 7126975.694 5946313.017 9552714.746 3870804.507 4388388.472 22271406.07 8622117.668 8836237.464 12878431.36 4464538.812 19072701.22 5143321.424 0 0 7651530.354 15131909.25 9084554.197 4964598.937 10585676.49 2059285.76 4415880.705 5190322.56 12722136.86 8154048.296 12430050.37 8970609.396 4921728.025 3749121.906 6586248.688 5113758.695 5763254.26 8321521.611 0 0 0 0 0 0 0 0 0 0 4442370.864 12496782.7 3632914.08 5101784.722 13605783.51 24428551.18 29055008.33 4633634.797 6531188.925 5310677.529 9521297.277 9078932.016 8986842.37 9327852.86 7692949.078 11750462.22 11115598.01 5640609.688 0 0 7131881.313 9226700.137 9178459.035 7585676.728 2956902.271 7080755.854 7019280.483 7059670.571 4677497.659 3111028.206 13020653.38 12842630.08 5707955.139 1810207.321 5122987.735 7053862.311 6540427.686 9306910.533 0 0 0 0 0 0 0 0 0 0 7844524.004 5185792.552 3604656.353 3414419.998 6944010.571 3826201.943 28557861.72 29291481.12 10132519.77 3386921.316 8142904.936 4747758.39 0 10500308.31 17981482.75 7029771.817 9954552.463 0 0 7067176.358 4765477.252 9094885.377 6981553.978 6482047.916 7160867.274 10208663.37 5599767.372 14274413.61 4928234.658 8093876.592 5383092.699 8425081.952 5952076.669 4986897.295 3306448.572 0 0 1995937.857 0 0 0 C12159;C18043 Myxalamid B;Cholesterol sulfate;Cholest-5-en-3beta-ol sulfate M+2ACN+H;M+NH4 Multiple NA;InChIKey=BHYOQNUELFTYRT-DPAQBDIFSA-N 484.3497 26.8 4;4 484.3661_30.3 0 3707626.143 2900734.742 2750142.918 0 0 1112456.006 2309193.768 2439499.529 0 5201542.079 2632404.332 3473791.41 6728509.186 8860577.574 2262034.164 3363491.835 5819913.27 7031315.204 3391939.163 2849497.966 3255415.77 0 3679552.953 0 0 0 0 0 0 0 0 0 0 1948239.049 0 2613648.731 2103706.288 2654937.573 0 6878559.943 1543148.555 2734137.36 1999986.302 0 0 3226498.244 2861483.102 3240859.701 3257472.575 3839279.404 4140225.791 0 0 2957069.535 3744229.494 0 2673660.771 1848026.242 1906578.453 3993809.175 2153321.745 3076748.041 0 4053317.992 0 3059282.169 1656397.94 3464422.957 1688164.562 8825586.039 0 0 0 4571426.358 2017359.443 2741109.22 2791049.428 0 3149301.438 5745768.56 0 5562052.638 2071443.309 3070019.228 0 3669821.225 0 3161778.612 3997227.661 1981149.386 3764860.276 0 0 2898546.067 3212640.082 1872261.593 2199303.572 2412406.599 2757957.98 0 0 3197055.053 3151662.226 1851881.483 3297048.821 2989633.272 0 0 5312847.617 0 0 1240833.55 4946439.906 6190875.12 0 0 6014021.305 6707047.985 3532477.849 0 0 4732759.619 2243895.009 1999571.475 2776469.337 3401134.742 0 3888325.483 1376431.517 2780006.129 2994030.481 2151463.803 7446926.212 2126625.845 4615932.896 2546925.154 2302371.845 4458368.731 5408055.971 0 0 2258684.796 3310184.158 1985636.972 2447562.682 2408155.749 2590030.673 0 0 3887157.663 3113980.875 2358264.338 4294955.653 5610284.66 1276582.875 0 0 0 3516696.728 1949312.865 2016798.484 0 2585057.478 0 5831766.001 3500292.317 0 0 3410975.251 6188990.689 7656985.047 2697491.333 2306099.53 2696083.331 8383743.461 2597197.859 4553218.852 2369046.911 4224940.505 3168127.924 5035861.545 3597763.009 3278841.641 1365600.393 0 0 2866843.695 2973102.937 2320914.21 0 - - - - - 484.3661 30.3 4 484.3843_26.4 0 0 0 0 0 0 4991332.477 8070921.466 7988331.977 7583283.549 8205503.328 12039973.82 16570602.68 8886939.63 9722739.465 9250878.234 7523198.466 9207984.012 14325476.37 8312786.545 8214965.984 7895286.592 0 15000710.74 0 0 10222322.18 20249382.01 6022562.584 0 14686242.71 8410519.792 0 7802209.561 11284488.37 0 11812776.28 6243138.021 6547041.872 10599482.5 10945567.2 8847575.697 7496045.852 6971170.031 0 0 0 0 0 0 0 0 0 0 14684526.95 7839970.959 0 8376080.427 9804217.219 7740280.646 9379179.933 7211173.149 11060603.81 4872909.645 8098089.966 15659650.84 11962651.49 7151563.817 14122972.19 6323798.443 22218946.29 10477150.82 0 0 8988539.607 15295922.9 12708819.23 6981154.188 10734021.84 6634937.456 8893400.533 7112907.611 13135241.08 7266721.808 10642624.21 8004771.555 7165360.388 10011940.81 6993502.524 6204851.664 4887914.825 9522729.544 0 0 0 0 0 0 0 0 0 0 9640424.709 12085228.99 6791405.855 6051863.462 12642188.56 19636195.36 20903582.42 10454757.65 7583679.583 5513493.746 8981082.685 12271418.98 13189608.54 8798140.885 7321786.672 13527838.33 8830359.334 9223935.315 0 0 8331894.917 9082767.411 9671316.756 6932885.761 6990455.479 7622757.436 10362940.06 7555785.628 7603780.302 8324490.83 14812318.06 15421559.16 7691358.006 5498378.857 8756147.062 8758965.667 10952913.18 12247110.73 0 0 0 0 0 0 0 0 0 0 9894761.637 7025107.613 4846697.651 6272036.978 9606716.733 4756547.227 0 0 12683825.71 5679145.93 8874084.532 7911946.241 0 6468155.558 13451048.24 10290695.36 15105285.88 0 0 10710419.52 6942695.406 14624325.03 8676103.846 11798673.52 8822236.449 13179887.26 8617016.892 21630508.54 12131875.37 12629951.24 10114560.05 13606312.99 8405640.648 8937558.509 5451935.959 0 0 0 0 0 0 - - - - - 484.3843 26.4 4 484.5544_51.2 10675631.35 66246635.15 18373451.93 18010279.85 6008965.643 6038429.99 3877526.226 7240172.58 5300572.756 8385154.07 9687364.779 6668452.335 7777928.395 5418284.331 5916432.831 10154459.42 7054731.11 4981698.18 7306631.027 4261450.436 6232972.467 9591317.974 3175401.729 5680440.052 5487711.671 5685134.735 5025643.409 6235440.685 7669961.865 1155540.954 5490276.917 6221175.39 4846167.525 6045165.531 7641334.248 4004261.948 2546510.196 7409812.388 5524603.565 6870725.708 7179793.099 7794195.301 9749592.153 7750800.351 5290665 5536443.433 10216756.29 1658675.494 2519005.623 19455384.42 14920332.19 17189537.19 5185210.214 3023946.949 6003706.731 5491190.566 7479766.342 8250804.203 6597951.197 4672549.583 5097989.373 5778398.896 10468996.21 5465478.978 5641255.429 3511700.027 3451993.517 6865399.929 6625140.125 5385053.238 4757042.863 6168676.67 4094750.529 2637292.897 5193669.749 7172500.956 7252216.683 4449026.018 3449751.219 5781642.507 5322924.439 6342439.6 8311969.58 7507707.913 5976428.756 8980997.57 6333013.328 6425557.14 5345747.186 6414898.883 3820849.152 6336778.911 5408954.977 5592383.85 21593965.85 13152493.45 40003054.88 39427106.38 17032308.32 31521897.21 2864281.248 3986197.957 3981716.526 1960947.187 4904462.21 3842857.911 3907026.662 4696307.319 2376637.715 1653638.745 8859024.722 5121127.58 6792225.127 4271923.881 4522622.219 4179066.35 4037389.58 5395240.527 6557881.814 5727391.522 1405851.529 8440593.058 2029743.236 3695736.209 8789119.304 7390653.471 4473294.195 5510706.314 7184824.287 8523848.246 5790257.582 4736859.19 6396546.03 3277715.695 4802471.444 4752463.096 4870146.454 5363643.737 5525783.931 5457427.428 3989218.381 4060287.236 19381422.88 18564024.08 39011134.23 40405286.36 16855014.17 16597336.29 1890633.292 2472546.654 5327213.173 4057464.974 4621971.566 8955410.003 3778737.929 5144383.366 12089411.81 4132554.168 3710291.422 3191272.066 6325622.156 8173107.269 4608824.267 4268583.688 2920754.833 4822965.944 3976018.96 1905032.407 1906313.957 6203908.729 6854355.152 3478711.181 3048510.948 4708194.91 7156042.646 3973958.411 6775814.045 4074777.827 3726271.793 5544175.556 5248443.9 4449869.628 5734426.461 5266376.479 7053959.932 3795035.08 4281039.721 14973380.88 7737120.187 45336910.87 9903409.278 - - - - - 484.5544 51.2 4 484.6752_25.8 0 0 0 0 0 0 1005118.65 1412334.719 1909891.905 1931152.115 1455470.595 1754906.831 2553560.265 2773120.242 2526400.003 1838086.83 2506311.902 1600104.796 3546550.244 2358464.426 1611729.4 1956041.885 0 2296875.735 0 0 1243031.027 4216506.192 835485.9716 0 3100021 4873766.141 0 882055.252 2490381.822 0 1855882.878 1282519.401 772221.5884 1478606.422 2069364.89 1171274.2 2010452.12 1083498.939 0 0 0 0 0 0 0 0 0 0 3470092.516 1512404.898 0 2716209.532 2363660.22 2132751.273 1946604.531 1591610.38 2242107.311 1801720.226 1765513.4 2821493.439 1973056.593 3064654.307 1977444.187 684950.6526 3447565.785 1995954.618 0 0 1381832.395 2070813.891 2940109.573 3228026.789 1621398.622 1300376.504 1751460.449 920401.0211 2672862.617 911343.9463 1744003.335 2774175.904 1350347.366 1822232.755 1683480.071 1556871.161 1022179.694 1334507.441 0 0 0 0 0 0 0 0 0 0 1788584.99 1738954.562 792746.3839 3479489.737 3034222.154 2810067.198 3643319.506 3164962.382 3205718.917 1188063.447 1522750.119 1983357.193 2117613.9 1067835.439 1228031.566 2383707.046 1890154.133 1372738.999 0 0 811669.35 1922410.917 2585714.814 2577623.512 1783924.077 1352681.309 1626611.042 2642798.625 1595034.574 2165158.714 2995211.722 3309459.765 1217081.769 643884.5525 1546176.057 1590409.91 2822328.109 1529636.465 0 0 0 0 0 0 0 0 0 0 2655611.908 1239972.512 1534392.087 1183675.09 1709666.89 571601.5906 0 0 2720456.946 890286.537 2352435.979 1643757.485 0 1618843.723 0 2081255.088 2479852.605 0 0 2695490.333 2859736.665 2783044.206 1341003.368 1250324.083 2588156.636 2727127.581 2000041.736 4752871.13 2903896.066 2666473.989 2128648.106 2808591.019 1754659.079 1547454.927 662131.4901 0 0 0 0 0 0 - - - - - 484.6752 25.8 4 484.7875_71 0 0 0 0 0 1484073.354 1488774.822 0 0 440900.3783 0 370883.6754 337549.1022 0 0 1506383.589 0 955097.1729 492812.704 357364.6467 419062.5302 427777.6408 1196405.856 0 1966479.233 1085224.948 1066411.167 0 457673.2437 0 0 861520.7485 385999.8924 449824.9994 426604.9089 0 0 359079.6023 0 417521.8373 0 304909.4385 416827.5866 437328.4875 2993413.495 0 537739.3691 496968.8195 0 1044130.547 0 289714.1612 1430653.128 1690836.405 2044678.127 775237.0411 2263976.586 357668.7259 0 2420886.449 427257.7252 417529.4307 411241.6026 0 965259.8663 0 351216.2105 434599.3215 0 1092391.972 333962.7453 0 301566.5757 293317.0114 1502758.963 337257.4116 1219322.767 669491.2447 3215173.962 328709.798 1393244.938 1732213.443 0 2022923.747 342097.1437 0 363728.756 390307.8956 356806.3636 264698.0532 1406765.646 318034.8397 967933.0973 1113641.924 335088.1466 1088480.016 1373076.163 798960.3169 397200.4536 276925.6443 1241709.993 556719.9795 479884.0284 159974.2016 0 0 161902.0823 1140938.001 0 0 3120990.072 1717036.375 0 0 1187559.85 847564.4235 1727847.401 925084.2276 2055869.044 0 2419377.758 1118646.576 1107673.6 609252.5474 294223.6705 647134.8774 1387916.253 166847.1619 0 0 0 1911798.57 0 894488.3024 0 0 0 874947.5099 149373.2962 0 837830.8944 1307215.674 1638482.812 1534639.982 2295776.479 2431288.217 791225.5806 1590974.518 1652223.452 1169903.464 0 2156671.456 2543456.768 1706565.586 0 1958704.21 1410519.568 0 2697082.607 0 0 0 0 0 0 0 0 1458734.729 1458628.415 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2485285.574 0 1621638.185 0 81240.11129 43212.02153 288054.2275 1362877.251 - - - - - 484.7875 71 4 484.8225_73.3 0 0 0 0 211478.9338 28084.99078 345744.5682 462853.1429 208626.0296 0 366384.9036 252534.3137 0 241122.3058 471708.8537 0 350668.8983 395779.1256 0 116542.6214 0 264656.6141 0 371891.8874 0 90397.77928 0 179798.5554 0 0 0 0 284531.8987 324827.1821 0 0 0 230662.8305 387406.5911 302553.8778 0 0 242296.4789 428920.7668 48600.55567 122618.3086 0 0 0 0 0 0 44340.39543 148801.5951 338259.8529 297440.651 0 274457.8516 0 0 0 185622.306 228448.7447 773167.141 322060.4236 0 0 0 442860.6339 260195.5133 280445.821 695369.7108 0 0 0 0 390785.598 111916.9538 422655.9653 0 454037.2652 484758.1285 209531.0305 299292.679 231138.0833 0 0 0 342284.804 251904.0962 342596.1095 0 47516.67054 68336.13637 0 0 0 0 0 0 220579.3824 0 43370.04334 344960.7155 293238.1839 452752.3426 0 0 230356.3769 0 0 399920.8327 0 0 232246.7204 393703.1968 493569.6302 0 0 0 0 0 42592.76585 186912.9308 584593.2426 621991.5215 206373.0937 180406.2248 314047.146 411667.0081 386527.8336 0 0 0 337218.8916 432187.2894 329598.7302 333841.7348 0 236992.7265 0 0 0 0 0 0 0 0 0 0 0 96361.89669 0 256955.8561 0 0 0 0 0 0 274391.6492 375211.9685 0 0 0 0 144068.7781 0 210113.327 251866.8988 371479.173 0 0 0 0 411425.6457 345992.1737 0 485903.994 348072.6494 0 0 0 247785.6823 252644.1457 52803.23586 0 0 0 0 0 - - - - - 484.8225 73.3 4 484.8272_81 844673.9007 0 0 0 2567466.43 3010073.405 2035509.167 2755560.63 2621180.607 4256797.115 3281733.065 3467431.505 1431546.251 3244888.465 2242949.522 4932150.956 3655917.926 2091447.364 3401025.052 3054482.859 2527927.042 5594150.569 2176893.619 2547797.254 2891474.183 2745922.784 3180895.199 2219798.841 4938371.952 3237980.513 3931594.765 3323017.878 3426997.811 3991914.835 4302664.078 0 1836832.808 4355032.88 2157994.238 2571795.265 2823206.382 4469529.307 4969971.186 4893791.012 2710794.565 3050001.732 0 0 0 0 0 0 1392084.392 1612947.205 3262571.04 2322587.452 3535474.232 2267398.314 3091517.557 4192989.794 3714924.555 3944990.388 5024701.451 4516959.449 3696825.444 2418269.613 1653697.1 3541247.91 3001634.101 3813791.921 3137626.183 2767868.881 1042561.087 1062691.458 3436617.404 3264779.695 3324580.222 3053871.195 2907969.587 3937780.427 3718903.646 3197013.521 3234063.151 5355240.865 3576245.204 2852824.798 3142120.773 3938794.739 3061773.172 4065734.851 2458176.004 3769923.125 2152122.357 2042191.081 0 0 0 0 0 0 1142305.133 1097972.665 3599452.752 2768681.717 3899115.801 2683353.067 3573987.385 3532413.854 3697562.94 932702.4627 4607731.988 2781153.033 3363686.621 3074293.98 2832555.602 3238360.817 3268581.69 3612897.461 3378117.355 2887535.574 1045060.967 1260223.493 3652579.934 3908202.163 5282658.383 3617548.941 3624661.395 3369952.744 5401395.953 3169657.863 3645527.667 3506667.244 4132740.839 2501708.689 4646898.415 2708317.248 3330850.219 3591489.879 3358115.991 2343374.467 1926527.56 1874494.887 0 0 0 0 0 0 1633480.248 1709228.568 3513640.155 1980470.204 2747629.082 2481260.975 3499096.657 3707456.02 3120693.046 0 2901126.885 3511510.863 4645935.079 5414679.326 1430249.958 1596964.288 0 2762731.492 3407287.282 1794862.426 1599017.202 4229018.271 3304439.211 0 1767975.747 2900084.724 3185809.184 5288205.967 3943450.135 2875814.51 5980967.23 2993211.433 3482142.27 3374423.525 4068970.915 3397573.415 4629275.852 2583867.779 2445690.811 0 0 0 1845291.234 - - - - - 484.8272 81 4 484.8398_27.3 0 0 0 0 0 0 1705709.446 3869762.033 4426677.628 3823533.779 2929943.223 4934575.444 6142707.07 5009935.618 3001726.072 4746946.296 4499924.228 3818797.575 5510387.118 4532134.108 3945633.757 4782582.459 1302940.777 6174809.796 0 0 4956520.566 6707804.821 2314000.793 19139707.85 4824696.296 5210972.657 2209389.508 3701313.142 4388976.77 13730058.58 4581921.046 1656131.531 2480505.061 3681641.738 2515579.032 2784120.542 3993178.683 5020940.619 0 0 0 0 0 0 0 0 0 0 7343985.431 4400596.531 0 2922136.488 4402677.344 4418107.218 6407435.003 3683979.688 4336125.967 0 4527490.026 9921688.68 6752900.927 5297567.26 4468028.309 2042204.539 13424062.11 4240019.222 0 0 5085242.434 8510205.468 3901954.859 0 6803608.037 5265643.51 6196934.391 3902341.97 8593572.945 5386976.618 6186932.181 852818.308 3332190.214 6612444.539 4133849.803 2591635.167 2865992.127 4695123.815 0 0 0 0 0 0 0 0 0 0 4682603.876 6878871.069 1663321.037 2984116.96 5408467.937 10386156.43 14647057.19 4551476.808 6251917.03 5214602.97 3449523.067 6113638.892 7493793.072 3919548.444 7150122.963 8931309.349 3224826.068 3539287.393 0 0 4957823.343 5316640.116 3366510.885 1530752.327 4253556.091 4428154.29 5538370.172 4623986.847 4720678.291 6047268.325 5044163.899 7886183.596 2605245.516 1813734.769 4128962.318 4593123.186 3880299.699 5194776.074 0 0 0 0 0 0 0 0 0 1520259.19 4602705.941 3477916.096 3128566.296 2957701.749 4830415.501 2439320.26 14403156.89 21465102.95 6033908.305 3693926.117 5334977.334 3776897.477 0 3152042.273 5253939.652 3303992.089 5594036.185 0 0 4751990.633 3241994.549 5280460.783 3592003.812 4065671.271 5408606.455 6272127.242 4243041.92 7148235.942 3912466.687 3444756.524 4931568.135 3956570.881 4083273.336 3124193.946 2243403.284 0 0 0 0 0 0 C13621 Tribromobisphenol A;335-Tribromobisphenol A M+Na Unique NA 484.8398 27.3 4 484.8527_26.3 0 0 0 0 0 0 0 0 1332839.624 869316.8261 0 1174591.186 2104246.026 2842792.686 0 648263.573 1025879.242 1137321.906 2041158.622 1149007.983 940102.6552 915990.6301 0 0 0 0 1466260.715 2478099.448 1466494.493 14398489.49 2754662.043 845920.98 0 854136.3436 2260699.593 14401129.08 0 0 0 974998.469 0 1139200.983 1029560.232 1414732.079 0 0 0 0 0 0 0 0 0 0 4473856.627 1356017.753 0 0 1373170.942 1929565.197 1883533.333 2744107.629 0 0 355183.821 8628349.441 1280109.712 0 0 0 6122950.757 6767660.274 0 0 1927324.784 3517121.334 0 831127.8572 4364196.949 0 0 0 6153816.286 0 3595065.568 0 1607505.614 2717312.77 0 0 2992684.498 1099958.111 0 0 0 0 0 0 0 0 0 0 3197947.76 2670513.364 0 0 2455012.52 6938337.467 3086452.71 0 477458.1546 0 0 0 2673262.037 0 4811774.345 5722814.622 3289732.828 0 0 0 0 3623297.198 0 0 0 0 0 0 0 2651519.14 0 6034751.819 1255309.235 0 0 572715.8534 2482978.998 1488230.185 0 0 0 0 0 0 0 0 0 0 2486905.358 0 0 1827912.84 1792013.838 0 12840893.84 14573024.29 2040787.268 1016736.279 1807712.102 362368.6302 0 0 0 0 2139003.03 0 0 2166585.158 0 0 1278616.726 0 0 1956061.816 1545279.264 3136562.783 0 1371574.502 1446187.809 3155653.705 2041908.156 1473672.907 0 0 0 0 0 0 0 - - - - - 484.8527 26.3 4 484.8677_25.7 0 0 0 0 0 0 0 0 1195021.886 1527055.149 2774552.918 2495476.637 3011344.67 0 2573974.577 1214551.848 2731987.441 1616439.816 2109394.87 1356611.402 2339773.288 842830.4183 0 0 0 0 598144.4118 5673197.31 398345.5195 0 1403745.616 1210979.62 0 844011.878 0 0 0 0 0 636078.901 2898878.29 1728693.56 1437566.62 1402130.692 0 0 0 0 0 0 0 0 0 0 2977914.275 589706.4206 0 0 3526254.5 1819037.096 1625154.492 961138.9269 2996433.357 3187613.414 782860.0511 3134018.188 0 2839637.82 0 0 3826900.328 0 0 0 939674.9344 582244.4575 1847267.666 3585804.572 1285498.271 126284.4155 2119270.206 2164411.173 2205603.38 1544136.667 2303726.408 5576055.034 3295824.373 0 2144619.277 1041219.271 0 1885211.604 0 0 0 0 0 0 0 0 0 0 1503204.817 2382782.791 1967419.133 0 2358972.028 3866947.966 6151077.201 4016410.228 1255405.24 1009950.251 3112002.488 3323172.174 1524022.745 1580800.882 645559.8443 1565054.112 2295918.096 3095354.73 0 0 755671.1304 1252428.735 2079487.793 1050355.826 999186.99 1137424.142 2740330.936 0 0 1209771.453 0 3185285.492 1403912.163 1814637.679 0 1077666.182 2762597.31 2551514.764 0 0 0 0 0 0 0 0 0 0 2563017.825 935240.0886 2197456.64 1015659.648 1890625.858 601289.27 0 0 2011273.668 750677.403 1542622.396 1542011.187 0 0 6775040.734 0 2726369.385 0 0 1099369.653 2194140.336 2862938.192 985354.4519 0 0 3427467.318 1748495.212 4460058.303 0 1682794.365 903631.5704 1898211.023 1803962.321 1248802.116 868129.3402 0 0 0 0 0 0 - - - - - 484.8677 25.7 4 484.8947_23.4 5081153.233 0 30678.95856 435658.0517 0 0 1461609.272 1955177.697 1429403.271 0 0 861172.5673 1410096.208 0 0 0 0 918706.22 2224014.601 862186.404 0 0 0 0 0 0 0 0 956246.901 0 0 0 0 0 0 0 0 0 1894782.854 1314413.34 0 0 734711.3054 0 0 0 1125759.526 1002206.444 842241.5837 920217.2794 49291.802 39402.94009 42321.99248 0 1082743.198 1624011.205 24077.71668 2656232.245 0 0 0 1078203.684 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 547451.3534 0 0 0 0 2007757.497 625824.3765 0 117416.8438 133400.0697 128122.5387 337203.3851 734557.4152 0 102718.7795 0 1786882.989 0 0 545441.4046 0 142353.1629 124695.0427 0 0 239929.2058 365451.436 238023.5801 0 97487.27526 0 713331.9255 923308.7985 1039982.343 762695.4802 454789.4935 371418.1723 433866.6644 134307.4536 516422.6552 635428.2196 4238133.252 160042.366 1476070.944 2104585.693 1848788.127 728861.6587 0 2021875.682 192284.9781 181781.7211 133604.6993 122153.4115 840987.524 853616.8128 195648.348 109691.0929 135963.8233 103849.8945 134248.5667 585527.6065 439771.6638 353008.1671 325586.8405 202225.5752 0 0 429602.5947 229852.1806 115550.7825 540614.1733 152813.429 250656.0818 3456004.767 3130773.571 830092.2984 147900.6747 140080.9215 270561.1516 187203.2451 1859423.933 186683.3486 2891668.865 181656.1634 702006.5403 569313.8022 2332844.536 1451752.154 2004782.986 768179.8562 1689690.041 769708.1913 155924.5006 626634.0036 171822.6152 0 160738.3674 355397.2793 996042.4698 3997412.695 - - - - - 484.8947 23.4 4 484.9242_66.2 0 0 1391791.254 3100954.327 2877930.375 3109262.19 0 0 1108818.106 2138085.479 3124592.495 2209542.946 1989919.356 2328509.578 268261.9554 2791437.094 810483.1406 0 1564885.955 341340.9364 1325930.701 3523241.413 75160.23323 1775356.295 6223137.3 7029374.147 0 2069447.326 694312.019 1443899.374 0 1908206.848 2784629.343 978800.9224 2573004.163 1655272.797 1454695.335 384175.4258 0 490389.3984 0 3880593.586 3396864.672 2262762.605 7161887.135 6511168.482 4636004.562 3065216.865 0 0 1794006.929 869876.3796 0 0 0 0 0 0 0 0 0 0 1912036.31 0 0 0 0 0 0 0 0 0 0 0 0 2416601.862 0 0 0 0 0 0 3157584.399 0 0 0 0 0 0 547195.6306 0 0 4652261.17 3979342.13 2645038.426 3026965.873 0 0 2023580.8 2243486.571 0 0 4739206.901 282449.8886 0 4187540.454 0 0 0 0 2214212.927 0 5055466.348 927774.9208 0 0 0 605427.8768 3271135.896 739863.555 0 0 0 0 0 2027495.626 0 248810.1649 3701283.05 1281609.183 3392560.345 0 0 0 719509.3254 1020932.534 0 0 2837900.764 0 4318643.072 4325026.551 2188890.857 2782670.593 0 0 1911164.592 2074639.996 0 0 1517541.414 0 0 0 0 0 3580193.423 4038094.579 0 0 3294318.417 2842666.67 7793667.701 3607541.88 1535984.39 1916560.109 1357392.287 0 0 2589972.401 2638085.612 1383620.062 0 2518054.583 2877107.4 5543299.726 2197321.718 0 5342019.126 1659987.694 0 2137397.644 1839259.684 3083273.066 1679337.005 3651494.556 4251761.578 3890030.635 2880461.109 0 0 C19120 Dixanthogen;EXD 2M+H Unique NA 484.9242 66.2 4 484.9434_70 0 0 0 0 889527.7524 1223388.026 710242.9027 0 0 0 0 0 0 0 1002939.329 0 826266.8299 748686.8355 1871966.751 831111.0574 1220952.14 0 525195.5357 783587.0724 758142.812 2386504.049 850727.3527 0 1204598.124 0 0 565713.3278 465060.0163 360773.2183 0 0 979949.9909 731246.9091 455756.7512 755427.3627 692605.9592 0 0 0 0 2960092.978 0 0 0 0 490940.4527 1815900.88 988174.858 1042936.013 422885.7244 266629.0267 430088.0673 193229.7497 450507.2752 741253.7676 0 1025035.791 1339080.259 2908539.129 646382.0247 581609.4944 543557.8993 637608.8344 716077.852 1198497.426 0 833874.3586 1205440.458 1663070.5 462403.8225 1184845.621 562934.955 905822.8875 730631.8227 0 648678.6335 689222.0957 975708.5492 982492.9982 794137.2406 0 1535785.889 444270.6341 1103164.915 909311.1914 742994.562 666548.8949 2127011.826 1664709.533 0 0 0 0 0 0 1103256.036 1048454.403 0 0 663589.03 914556.108 0 840869.9816 0 1500120.405 941816.3912 0 0 1917073.383 261806.9505 478708.7354 1041901.395 1375221.996 777684.8931 1438149.014 989020.9172 1403208.581 508031.0267 2986794.683 1744239.036 901777.7904 711570.9611 719612.026 0 792082.2193 878914.2859 266101.2036 0 610125.0192 1080243.055 432732.9184 410365.7523 993982.3846 1273042.725 2387602.16 872712.292 371995.666 0 0 0 0 0 0 1439783.634 1976451.992 1074526.857 491924.3915 338106.0632 473317.4016 1277514.962 1462081.19 0 3028362.113 0 1183024.225 705477.9078 513141.6389 0 541683.6659 0 985006.1204 564049.2514 1337706.8 1029609.99 664288.3949 751254.3497 678685.6876 335967.0535 514554.5064 2116108.943 484762.242 770682.9576 1522094.63 692827.2102 1288419.649 860699.4685 522240.7512 1109064.593 581904.6974 472935.4981 557543.462 700293.0138 0 0 0 0 - - - - - 484.9434 70 4 484.9633_77.6 1781018.696 0 0 0 0 0 135380.1592 0 0 0 0 0 0 1088199.804 1348320.269 0 0 1157377.59 0 0 0 1340067.98 0 1105596.236 295917.4132 0 948888.3793 0 0 0 0 977548.0064 0 0 0 0 0 1647088.011 0 0 1734583.857 0 0 0 0 0 0 0 0 0 0 0 0 0 1047075.2 0 553996.2251 431364.561 0 0 0 0 1431938.724 1859038.889 0 0 1299041.772 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1527889.874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 645371.1219 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275385.7732 0 0 1248213.987 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 460082.86 0 1900861.065 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2575916.748 0 0 0 0 0 0 - - - - - 484.9633 77.6 4 484.99_80.8 0 0 14158.79077 0 1511482.329 1433589.53 0 0 0 941370.9255 1585309.474 0 0 737381.9668 0 2391073.805 0 0 149733.5375 0 0 1122814.784 0 0 2026379.446 2495612.191 0 0 834139.6393 1166619.435 0 0 1340867.89 0 2937025.293 0 0 0 0 0 0 0 2140600.092 1739765.445 1842325.744 2349061.696 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1590671.748 0 0 0 0 0 0 846068.1976 1410244.734 0 0 0 0 0 0 0 794495.2161 1782435.821 1757849.449 0 0 0 0 0 0 0 0 1712740.975 0 0 0 0 0 863302.4541 0 766691.2186 0 1935827.761 579306.3643 0 0 0 374755.8773 0 740930.2551 0 0 0 0 0 1446948.302 0 0 3537777.978 137846.846 1651318.582 346832.4291 1767734.164 370178.8 551722.3971 0 0 467774.5758 1771556.283 0 1476328.424 1510684.718 0 0 0 0 0 0 0 0 1649142.29 0 0 0 233122.0212 535057.2876 110756.422 874349.9536 0 212724.1303 2440807.528 2029453.875 2276222.045 0 0 1126035.069 305928.6253 0 0 1581035.735 1305311.255 1102605.358 0 1039677.461 1600719.778 3517304.62 868036.7034 423779.1142 3824330.424 1257675.015 883445.2243 1298399.696 834423.2695 1445588.853 1251110.264 1183554.742 1183774.097 0 0 0 0 - - - - - 484.99 80.8 4 485.0098_25.5 0 0 0 0 0 0 0 729641.9679 2039848.749 0 932743.6419 598632.562 2125130.091 1283342.741 799955.0644 0 4177722.547 0 0 617789.179 793616.7855 1260067.046 0 2231974.057 0 0 844244.463 1948464.683 0 8856970.302 2265753.73 0 0 951745.1735 0 0 0 0 652909.271 0 1116868.372 0 0 0 0 0 0 0 0 0 0 0 0 0 1717796.364 1089178.967 0 963505.9747 619023.7809 1045532.042 1393603.715 1018372.053 0 467821.7615 1041373.753 1203778.678 1446085.192 1797650.61 2403076.937 1357355.34 2448760.993 2016259.261 0 0 791576.4482 0 0 0 475906.8677 0 0 0 0 1219184.42 0 0 687336.5603 0 2273120.049 1896107.361 0 0 0 0 0 0 0 0 0 0 0 0 0 1161455.142 1266671.532 0 1475283.317 0 1309169.149 2329707.505 1359987.975 1307531.01 3084610.592 318989.7003 0 0 648317.0498 1367680.656 0 1051525.679 0 0 0 0 1376412.348 2385623.382 0 0 4002856.264 1065389.611 913449.6304 0 1404329.527 4391761.749 1324796.836 4789743.925 904584.3044 494096.5927 928789.5576 2690148.354 0 0 0 0 0 0 0 0 0 0 1867779.22 1646927.762 619821.4519 2819085.863 561745.7608 910854.7573 3212758.632 2506833.435 0 3201423.837 1250234.696 4705672.218 0 305867.9368 1928673.57 2224888.842 2680090.837 0 0 2759603.458 3393327.569 1353982.458 731774.0931 1029602.949 2367059.675 0 0 3938340.253 1413174.294 1722147.719 0 2931424.185 1254305.036 2167685.095 471930.078 0 0 0 0 0 0 C15650;C15651 23-Diketo-5-methylthiopentyl-1-phosphate;5-(Methylthio)-23-dioxopentyl phosphate;2-Hydroxy-3-keto-5-methylthiopentenyl-1-phosphate;2-Hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate 2M+H;2M+H Multiple InChIKey=HKEAOVFNWRDVAJ-UHFFFAOYSA-N;NA 485.0098 25.5 4;4 485.0368_77 0 0 0 0 1742167.967 1826347.632 896757.0657 0 2067466.443 1081548.669 1310519.592 1612963.309 0 971818.9001 1062268.793 0 488251.1736 619004.9387 977884.8008 659190.8428 1204523.174 2264823.902 536172.17 1303894.048 1763783.92 1606346.514 567742.4547 0 1313432.669 0 0 1331984.134 1103641.01 1437087.184 0 0 1227974.406 1262128.981 808923.6366 275705.4681 1464890.111 2612827.701 1622587.724 1346193.641 1882882.836 1677477.867 0 0 0 0 0 0 394532.4262 295162.3448 1410982.231 621348.8393 1047458.441 1210750.417 743922.7586 649934.4802 871655.5633 906702.0239 2152065.091 860264.9418 1634787.358 864740.3709 852573.8061 1567968.481 1200507.585 857042.595 1220979.969 1605737.858 510789.2367 446355.5799 1273002.326 3068450.924 1436431.372 1238505.096 1271046.341 1941159.787 1917083.25 1972002.114 1844040.226 1602923.878 1424272.871 1002982.323 1707701.848 1532451.996 1565023.122 2248168.242 1182753.848 2033116.194 1498005.516 1558764.351 0 0 0 0 0 0 651338.555 855894.0464 1451701.333 1153783.862 959924.4887 1015453.364 1277980.73 1344115.934 1501841.025 0 1078173.682 1310954.771 1345246.926 1485031.3 593051.338 1347917.274 1504145.749 1134331.804 1582295.544 1350579.361 600080.0822 624154.8779 1146763.379 1637736.784 1095284.382 1425216.22 1253774.123 1019025.381 2641760.028 740713.8681 2089653.25 2128786.331 1166903.586 1410601.317 3544782.697 907992.5925 1533464.987 1682743.733 2278382.574 1391262.393 1533403.211 1466641.275 0 0 0 0 383021.0627 0 869403.5717 697149.4298 1223282.784 1038839.164 964779.2259 929358.3523 1312042.867 1801552.385 1552398.692 1147726.718 1354320.25 885622.0641 1625709.267 1741097.549 1458436.641 1490748.684 873962.3626 1335387.951 1227730.194 926057.0594 750345.808 1095765.331 1365580.311 2086725.692 943647.6039 1333461.307 1526385.392 3579132.858 1557899.019 1195729.785 2525316.641 1208809.726 1351555.082 909478.4574 1756921.017 1496856.407 1858030.146 1587690.872 1426004.273 555054.7529 384555.4238 0 989458.8504 C13743 Adenosine 5-O-(3-thiodiphophate);ADP-gamma-S M+ACN+H Unique NA 485.0368 77 4 485.068_191.6 0 0 0 0 3991586.942 4286346.949 0 0 0 674785.6142 672753.0027 0 0 0 0 0 0 0 0 0 425185.3357 2177180.735 282738.2748 0 6079418.667 6150864.98 0 0 519197.9697 0 0 0 506681.3316 0 0 0 0 330307.3036 0 0 304864.2549 1334505.017 1997917.597 1423396.654 8476219.333 8911771.639 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1336854.65 0 0 0 0 0 0 1293235.451 0 928742.6057 0 0 0 892364.5487 2934483.08 728382.2082 1311198.337 7043193.255 7913325.951 1106437.07 0 0 0 0 0 249438.2181 0 863076.5575 0 441220.7888 517416.8369 0 0 1958624.451 1822572.856 1414322.131 321127.3787 6728458.632 2665233.094 0 531626.421 0 2894244.012 2600302.82 1881197.649 0 0 2007047.772 791987.3134 840478.2559 4849032.208 1159211.375 3357198.11 7409547.126 2390174.247 8572046.111 751157.7329 1787007.283 415069.8022 7568891.435 1238856.366 1180277.809 2267634.645 6363299.601 5780699.14 11979615.17 10653468.14 0 0 0 0 0 0 0 0 1828964.193 0 0 0 2727449.322 3253561.353 1487928.541 2588235.59 0 577351.1168 7469571.917 8311960.306 6163744.541 3281130.458 2363982.96 4032816.936 1054615.278 0 0 5516145.928 4924500.264 3524931.977 0 4486259.33 10226093.03 7619843.941 7479773.695 1133861.682 6161667.764 6605298.208 7894340.115 2813834.963 1641432.056 5702556.126 6055519.971 5681848.139 5409773.101 0 0 0 0 C13968 Cefamandole sodium M+H Unique NA 485.068 191.6 3 485.3563_27.8 0 0 0 0 0 0 20500925.15 31738311.02 38129989.49 31274795.56 32260287.79 45123364.9 55847170.82 43688991.44 39535967.93 32631809.26 34316119.58 38680573.6 52904943.84 38547092.67 35988840.17 32738740.56 0 51888599.95 0 0 31270583.92 64943788.77 20406319.08 0 62025325.21 37370182.94 651226.413 34386195.55 35128945.52 0 36215842.22 24285064.97 21966080.54 36897307.27 37167705.54 30168049.46 30284573.17 35007477 0 0 0 0 0 0 0 0 0 0 48909369.73 26162605.86 1997074.38 31556800.05 35470571.9 34024119.93 37662003.63 32422075.32 54931101.32 14775239.19 35198436.36 49523447.02 49683490.64 29545004.1 62310252.98 23612975.78 71863156.44 41740242.31 0 0 36045763.67 50628023.01 40526434 23684909.39 32560453.73 27254295.03 35659600.03 28344398.14 51057522.76 31141979.98 42255367.31 35123953.36 35251528.63 35737311.76 31591047.57 42595532.93 28466249.28 34044285.39 0 0 0 0 0 0 0 0 1546086.098 1022129.675 35065327.56 44872167.99 23255751.78 25649261.42 48455255.85 59220777.3 78662608.98 42577732.17 30927119.79 24533491.93 36560450.7 45258312.71 44206592.44 32161570.41 31253371.37 53036503.92 39458546.19 41731151.12 1133218.6 1089371.156 32961571.03 37802818.57 35677249.58 33157413.57 32074432.79 34835442.68 43841607.18 27243778.57 30266644.74 34682441.4 53342489.03 52964028.04 26828508.31 28717858.37 40150744.26 34565557.57 35853456.02 45842268.36 363980.2464 1171655.218 0 0 0 0 0 0 5569453.732 0 40453692.02 36212258.6 25573058.31 32013440.49 39304011 28670245.41 10545519.61 0 47964057.21 28657469.86 35977325.49 34676504.75 5883926.293 24351119.65 47606764.33 44968671.92 50447047.78 0 5456340.664 41959469.26 31688166.11 57807884.64 31640419.97 36298618.39 35952731.6 43011139.16 32115882.93 73044465.55 24608213.53 44968449.07 42452999.54 66877709.76 30584726.57 34386262.9 18436545.88 5637061.754 5445946.119 0 0 0 0 - - - - - 485.3563 27.8 4 485.6786_24.9 0 0 0 0 0 0 992456.66 1330451.73 999295.5544 1030389.002 1119307.669 918580.3268 1486379.599 1322354.125 1302786.729 794916.7778 1165729.38 1052897.484 1399621.184 1285952.519 1488307.056 965159.8202 0 3577482.965 0 0 1269213.798 4948886.329 1016620.251 0 1432819.486 1042053.329 0 999342.9756 833548.2592 0 1468671.007 989875.329 753199.5761 927617.3025 1736673.325 964414.876 1162222.365 740884.393 0 0 0 0 0 0 0 0 0 0 2343883.709 1077028.2 0 1785721.766 2014282.952 1500618.382 1748704.94 1863874.182 2463462.475 0 0 765917.1066 846646.8987 2067186.04 2644106.858 564859.1227 2610134.19 1978827.104 0 0 1367070.295 2556466.565 723711.9474 0 1280047.62 0 1918293.192 1035255.122 1678551.344 733611.7572 3490347.502 2709048.614 695499.3365 1245591.099 1673265.624 1665311.859 1406285.866 506683.4681 0 0 0 0 0 0 0 0 0 0 1235284.385 2227749.031 754489.3267 1124991.229 557870.3681 1597953.265 945070.5548 1202839.916 573340.9683 2131185.525 1107867.354 869426.3108 1885617.887 1346925.321 1105733.005 2640603.408 1488260.823 0 0 0 2506915.302 2253853.928 1461202.913 895091.4607 2604835.95 1528182.36 716673.8261 1910954.026 1368981.623 1897059.3 2663790.358 3423174.49 2439094.719 1283015.883 752855.9156 1861685.239 1353841.176 2085550.93 0 0 0 0 0 0 0 0 0 0 2203029.209 2146231.211 782472.7804 2832169.469 1665934.715 509076.2735 0 0 1610934.158 1349932.974 1399686.917 363312.9207 0 0 785072.994 1778526.329 1276693.349 0 0 1439765.434 1266478.709 1877055.126 1511449.366 861488.7029 2700762.55 287606.6942 777203.4393 1770820.628 241556.8689 2599151.693 708457.1418 2939974.871 1073537.25 1270875.814 671498.2586 0 0 0 0 0 0 - - - - - 485.6786 24.9 4 485.7104_65.3 0 3118771.901 1509078.614 1924839.047 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1931909.675 1847472.757 3560384.468 0 1932847.043 1760024.87 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1325611.166 1440967.853 2732561.78 3212655.335 2035527.724 2676871.042 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1650064.197 1158494.527 0 3071837.216 1793470.859 1837628.611 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2300717.672 1809317.207 2433158.312 0 - - - - - 485.7104 65.3 4 485.8575_26.1 0 0 0 0 0 0 8598924.414 14200418.26 15529411.14 12636005.52 15318862.63 21077785.11 26653052.92 19337157.8 15359523.55 15128110.89 12917352.67 15357161.58 25807881.22 13501120.85 14599820.18 14780924.64 0 22360047.59 0 0 12841071.95 27485114.58 9482798.608 0 24086802.75 11371740.58 0 15915741.63 16200814.21 0 16172211.08 12489175.69 10812383.68 21217784.13 15913300.86 14159187.44 12288859.07 13221905.24 0 0 0 0 0 0 0 0 2249486.085 2258644.985 22171826.21 13376102.02 4333574.446 14310871.85 17537225.34 16127489.75 17086850.09 14916617.35 19910306.44 8122643.573 16034267.47 21967591.61 16796010.66 13320163.68 19832723.92 11214039.65 32505358.63 19561424.49 0 0 15227492.17 19538629.69 19792792.34 11642361.58 16017968.9 14038904.46 17463031.62 13475043.75 22391547.32 16914792.38 20642774.94 21885117.73 16106410.59 13201817.25 14699683.75 13714305.17 13499500.93 17360488.67 0 0 0 0 0 0 0 0 0 0 14244127.06 19636343.63 14152228.61 9640744.5 20193438.42 30381923.93 34514586.17 18538458.09 13859752.92 10136540.39 16034822.16 18805212.54 18966613.77 13259945.89 12629370.9 19951785.55 16558708.05 15193638.93 0 0 13796997.52 16800109.61 16566971.75 13351215.57 12572941.2 16042486.03 16482532.02 17838867.99 12774960.3 14967556 24194666.95 23828316.06 13141789.11 11502096.86 14372222.51 12615714.24 17217321.36 17580273.86 0 0 0 0 0 0 0 0 0 0 17161657.06 11755065.84 10203128.75 10276188.71 17382414.66 9354458.857 0 0 21174613.42 11374163.49 14607557.03 14942706.79 0 11347060.3 21599699.97 17749309.07 23281781.65 0 0 18436330.4 14319366.29 25971540.3 14530572.83 17398436.74 14883940.38 19315830.77 16061896.45 33710364.04 13855354.07 20789404.1 17403643.41 21924267.18 12892730.26 11236210.24 6883427.981 0 0 0 0 0 0 - - - - - 485.8575 26.1 4 485.8604_99.5 0 0 0 0 0 0 835139.42 849048.7183 757320.6228 677906.489 474864.0211 688252.9373 167335.8912 593241.2098 833955.9044 442265.2245 712239.3768 855544.2126 674897.8031 812465.3396 488482.4815 756446.4002 601324.6929 738265.2703 0 0 574756.0842 434364.0705 0 0 809087.3818 749307.3714 0 719984.0047 606164.8717 0 383209.0623 0 789910.8753 877971.0295 670107.5213 324828.5599 518364.6262 571175.1208 0 0 0 0 0 0 0 0 394041.9737 507496.7717 720071.1528 998364.043 756283.2453 869275.9828 784074.3943 516932.032 877795.1108 701150.2514 640621.4834 614497.1538 578072.9723 666138.9236 752096.3533 583413.0827 542649.1916 509906.5475 682630.335 743145.316 775098.6175 350261.933 586616.0666 613413.7727 803861.5626 815885.7018 850308.3083 535029.1875 571274.7813 709787.2783 507268.4473 403985.1656 687325.4162 1095607.294 587781.6549 856902.399 834132.067 541334.6514 864935.7579 670376.3252 0 0 0 0 0 0 0 0 883405.5891 801596.0465 594450.1998 807801.9022 554129.9438 973392.9844 536658.4327 830539.2197 927536.9688 573058.0523 644424.0516 804938.1029 549400.98 635501.8179 716883.2648 805206.9072 856986.1893 717175.8096 671460.3228 613501.9889 949244.6359 883383.1888 525742.376 545671.0337 537148.9431 382267.528 610787.1425 643221.3248 455121.1406 605269.3798 586624.6263 530601.5299 479329.6063 873163.8405 464631.5272 933191.0481 959885.3789 672663.4324 999953.2959 678834.826 0 313464.1676 0 0 0 0 0 0 793982.3191 1050902.494 820908.3031 902592.0325 892780.2284 841070.3194 558631.4809 754121.6776 692428.0683 0 563661.9113 434539.5304 652897.5019 474380.0244 0 533939.291 407854.4584 347356.4067 842108.1269 922548.7163 1064362.699 615948.3801 645167.7431 618264.9072 751221.7321 463218.3418 515293.4768 732314.4298 482795.6536 693288.8356 884966.4505 507541.4272 644132.9362 386551.7539 688812.2455 596594.8335 652813.9115 319822.3558 0 0 0 0 0 - - - - - 485.8604 99.5 4 485.9059_69.4 593953.5469 251145.0796 417836.836 526288.4988 1200280.437 692079.9299 0 0 0 0 0 0 1168270.299 191821.9276 0 0 0 0 0 0 106812.7646 0 667728.9397 0 951160.6655 1059366.461 0 1230015.9 0 0 0 0 468369.9418 0 190438.4924 0 402031.6347 0 0 0 0 0 0 0 1420125.432 635201.5367 350941.1298 351259.2164 298101.0336 503428.8452 743254.1003 67506.58252 549432.0747 682363.2892 0 0 0 0 0 0 370508.0141 0 0 0 0 0 0 310142.5981 448715.0617 0 0 0 499525.415 429800.8347 0 0 0 0 0 0 0 0 0 0 0 0 393758.309 0 0 369027.3549 0 0 1054796.838 994455.9958 801826.3196 476281.3501 277177.3376 422253.3247 441858.0448 491559.4877 363852.6423 317735.9055 0 0 2362478.247 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 452863.2031 339619.0613 0 0 0 0 0 0 0 0 0 303582.6951 566597.1194 0 0 0 0 0 236356.2277 0 783461.786 753364.8582 456447.9092 182423.1991 653351.8053 179040.5726 1228935.164 1021940.187 291709.1366 338975.66 0 0 0 0 265891.7717 0 0 0 0 0 0 0 0 0 0 0 0 425279.1876 300126.638 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 972192.5924 1260853.352 235683.3427 245593.5463 183682.3404 962292.8119 - - - - - 485.9059 69.4 4 485.9555_71.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285356.8913 425725.3979 0 398303.5469 440967.9444 816232.3381 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329921.2994 606885.9367 625139.6416 381476.4841 204458.9723 230967.7364 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 511618.266 97712.65739 625273.6543 275913.069 354513.6244 317499.4203 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1626473.516 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 409611.5944 286157.7435 299270.6448 388100.3632 - - - - - 485.9555 71.7 4 486.0092_126 0 0 0 628643.079 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1232776.309 690642.135 456541.1963 201746.0361 297511.5716 225771.6251 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332940.7358 0 0 0 0 0 0 0 0 1152839.161 778183.609 516686.5648 648419.6135 530701.2869 689236.1211 0 0 0 0 415137.1185 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 505197.916 229275.4692 534278.599 402383.9898 619288.1479 617128.6934 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 403297.8394 427296.0857 479839.1187 0 C00460 dUTP;2-Deoxyuridine 5-triphosphate M+NH4 Unique InChIKey=AHCYMLUZIRLXAA-SHYZEUOFSA-N 486.0092 126 4 486.0141_24.3 0 0 0 0 0 0 320499.5225 1594934.829 0 466851.639 415557.2525 941388.5938 566126.7763 897545.1595 846373.9005 1925343.875 473351.5372 944290.3892 816989.6518 1398071.285 242739.0868 498553.3099 0 349229.7286 0 0 775614.1716 0 1418079.701 0 998290.4934 243413.2004 0 862607.0488 0 0 249315.216 3414643.853 263987.4624 291166.4161 1418588.423 811514.1437 639785.5987 0 0 0 0 0 0 0 0 0 0 0 1563846.616 979149.9208 0 633463.6986 0 2150766.218 522821.406 1504200.885 2056552.389 563810.5177 342499.4902 927404.2247 3391292.005 315665.7745 975792.9114 188026.8964 605609.6201 0 0 0 699336.7929 781234.1338 619473.5672 1690165.517 938473.4508 0 955564.5287 1144958.497 658269.5209 44820.67966 648949.3772 0 617360.1251 239035.3181 352720.8118 1010367.425 0 811195.2383 0 0 0 0 0 0 0 0 0 0 424672.8385 963739.3157 0 378273.335 588127.6618 1048853.531 1327457.072 848991.7281 1516603.097 996436.351 1080318.856 732806.3465 3335143.372 466840.1443 966755.4882 676639.5736 793383.0808 327293.9489 114682.9787 0 532295.9385 1593617.449 0 508061.7011 982800.1085 784676.4387 2727807.091 860853.0937 979210.2707 230464.9066 228264.3555 629839.9566 0 776674.3158 3428145.703 421432.7187 0 0 0 0 0 0 0 0 0 0 0 0 2670430.431 476058.8265 403359.3469 2206407.281 354926.7803 484112.2469 0 0 805238.1144 589142.9947 324599.8797 428318.2992 0 0 0 670508.0948 414811.8487 0 0 987677.205 836260.7992 418986.2539 1787376.723 702938.9747 1592628.32 911751.0547 416235.6223 583935.1741 312382.5396 561609.716 1235089.8 1371617.325 2275113.604 0 840314.6217 0 0 0 0 0 0 - - - - - 486.0141 24.3 4 486.1148_78.6 2925056.624 2372576.878 1422685.569 1372656.155 2417929.124 1928710.692 814050.3584 1045467.098 0 1678705.122 1434856.722 809068.5267 870584.7069 1278577.458 1469703.261 1806337.277 859677.8303 610467.243 1010889.477 1151444.664 1216139.09 2589743.653 1060216.213 449275.6377 2045811.279 2365175.618 692303.2997 825562.3549 1732400.159 1094749.048 626677.8548 932727.1378 480630.963 819598.8329 1046374.988 4776234.214 1882433.105 1532046.172 832402.0182 1713054.193 1647689.257 1625688.796 1657960.527 1533302.879 2151686.66 1978808.86 1593183.259 1798274.759 2769916.744 3144136.231 1522340.284 1491997.358 715595.7613 641171.5975 813366.392 1198085.694 850670.3427 542782.1652 1133763.152 0 1463506.242 867650.3073 2047235.506 1668074.262 938016.4984 1020458.833 468435.4336 1429655.243 1977706.633 1306391.042 1222298.352 1794753.355 642105.3774 685065.1602 1264567.15 649150.3959 909121.8168 918343.4678 1438395.896 1197417.021 1737080.14 1168124.023 2841092.16 3169026.092 1432448.052 1227651.673 2445324.332 973113.6311 1737686.473 2660144.245 1432303.031 1102384.078 3171979.015 3067438.316 2314342.502 865877.2409 3312714.022 2455180.366 1565191.625 1433759.95 406921.493 416190.9859 0 0 1101110.099 2427826.775 1732029.327 1910501.497 3553959.043 0 1921056.087 391665.487 2751395.892 2263816.067 885317.4246 774859.9461 1543502.998 1645576.066 1129353.162 1211774.993 353498.3103 300484.4712 845285.7042 1974591.757 0 1643707.132 1421591.58 434949.7332 923373.7602 1454836.208 1600927.981 1246184.549 2362994.099 1221582.23 2499886.615 1988817.271 1532129.72 1784343.002 2289521.31 1270970.689 2379351.931 2261317.754 1532623.566 1581506.108 2822710.024 2052175.53 1940592.428 1908369.643 562231.6071 656249.9523 1243551.302 1018464.032 432622.0127 667275.5633 1004978.965 1032474.112 1956716.656 0 429070.5894 687847.2062 1774883.928 2912581.042 1356057.876 830539.4311 825683.7945 0 1472874.825 646217.5974 601342.099 1467187.558 1341704.659 0 560215.4458 1252379.963 2130723.742 2814918.709 1473055.253 641412.9432 4054315.359 1374289.022 1584109.004 2036887.271 1201135.261 908599.151 1623431.381 2224535.626 1977457.879 1805568.197 1874543.258 2488309.618 4861997.494 C00504;C07751 Folate;Pteroylglutamic acid;Folic acid;Dofetilide M+2Na-H;M+2Na-H Multiple InChIKey=OVBPIULPVIDEAO-LBPRGKRZSA-N;InChIKey=IXTMWRCNAAVVAI-UHFFFAOYSA-N 486.1148 78.6 4;4 486.2787_95.6 0 0 0 0 416827.7861 987285.5778 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196969.9705 0 0 0 586030.9676 396604.8559 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277125.4056 585920.7164 624530.9757 0 0 0 0 0 0 298186.6309 308641.3051 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311784.9624 302331.1722 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371891.5379 0 0 656939.3823 632490.4696 0 0 0 0 0 0 141539.964 128282.7024 0 0 0 0 0 0 0 0 0 0 621094.935 0 0 0 0 0 0 0 170886.0353 73692.79439 0 0 0 0 0 0 644504.3498 0 595241.0284 0 0 0 520294.8634 0 0 326439.5894 0 658969.1145 946967.0458 898120.7343 0 0 0 0 0 0 0 431478.5124 401899.5139 0 0 0 363394.1879 460767.5946 0 0 0 0 718011.6051 1029286.308 475231.7982 275105.6164 0 400250.7758 0 0 0 762172.6664 653894.0593 0 0 350055.2383 935809.1367 1094707.402 613827.5292 0 953136.3722 600731.8256 435979.5288 363990.151 265881.4148 520269.706 643062.1983 522959.3902 488616.3429 0 0 0 0 C01917 Gentamicin A M+NH4 Unique NA 486.2787 95.6 4 486.3266_29 0 0 0 0 0 0 0 2743429.754 0 0 0 4218019.21 0 0 0 0 0 0 0 0 0 5481408.863 0 7110408.413 0 0 0 0 0 55321777.87 0 0 0 0 3527961.104 24143641.03 0 0 0 0 4195658.311 0 2636702.476 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11176883.62 4129796.558 0 5050923.565 0 13466451.88 0 4179100.791 11326966.55 13076276.47 0 0 5954572.024 15313062.77 14340274.77 0 0 0 0 17248201.95 0 13072340.03 0 0 0 16547797.5 0 0 0 7464909.823 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3352086.82 0 0 2902267.672 8947013.784 0 21957150.14 0 0 3210170.355 14484943.65 18340637.13 0 1992964.782 9680607.686 0 0 7736892.698 0 0 0 0 3660311.208 0 0 0 20130795.08 0 0 0 0 0 0 4354105.093 0 0 8805071.96 0 0 0 0 0 0 0 0 0 0 0 6162020.706 1477783.884 0 0 4218451.339 0 27601245.24 48088857.68 0 2487184.006 7394734.521 8981555.344 0 0 0 5830355.97 0 0 0 8361255.679 2213037.177 0 4070584.265 15276289.08 9698279.806 20143153.39 4949973.107 4695757.564 0 2720412.851 0 0 0 4638793.672 2719839.04 0 0 0 0 0 0 - - - - - 486.3266 29 4 486.345_28.2 0 0 0 0 0 0 6214703.207 8580652.747 8639662.448 7945885.133 11699332.56 10005347.69 9936125.8 8448255.187 6862499.995 7665433.936 6603892.47 7268299.518 10105680.17 8799516.919 9351495.13 9672036.31 4396451.564 9845194.764 0 0 10925769.32 15461281.93 7727291.647 65211758.49 0 10697290.42 7090493.832 7452399.444 9615936.458 76450095.35 0 6613745.664 8535675.657 12871314.22 7751771.878 9305283.299 7097154.34 7608640.607 0 0 0 0 3882587.923 0 0 0 0 0 14600702.5 0 0 14362266.46 10657694.87 9481000.793 10976427.18 23835506.78 16162720.1 0 8853619.538 13556201.37 9439187.462 6077058.546 19911346.99 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2761419.918 1933578.853 1894749.926 3785147.535 1202524.12 444532.2055 1686027.419 3302318.14 893310.2528 3371092.676 2524198.654 0 5101513.371 2438668.13 5196662.607 2010368.019 2504986.402 1947336.731 4284877.768 3687692.251 3024467.02 1962896.364 1573691.771 3547405.47 1051827.109 1869647.1 3118403.806 2382950.332 1925104.911 2217351.498 2942084.408 3410089.976 2025708.52 3346900.632 2143213.792 4347509.17 3387974.531 4246310.892 2911322.934 4800662.436 1512810.126 2631809.544 1868729.716 444040.7053 1824777.797 0 0 1374462.698 695486.6302 1889861.922 2074851.854 2389114.571 2745339.068 2365050.195 2844719.531 4230232.491 1934090.683 1450520.553 617530.6752 2465424.891 3144514.369 2260236.914 5531117.794 1771914.822 1092734.376 3893600.524 2714854.854 2396731.417 1746777.267 1627592.684 1915064.798 2329940.651 3219259.403 1528890.672 4842166.931 3879048.489 3145330.073 2529573.184 2670413.702 3954933.625 3738294.531 4742498.337 3526215.847 1758484.455 5501389.774 3132341.121 2374859.484 2032979.439 1209032.436 2143616.259 528903.8426 1835897.609 C18775 Benazolin 2M+H Unique NA 486.9562 68.4 4 487.0198_81.7 1899939.533 0 0 0 2642034.731 1484335.839 201707.4594 1025362.167 1569616.799 3279924.684 3250606.697 3930631.703 2711676.879 2283546.222 811857.6336 3306047.428 1167242.77 268747.2856 1235430.844 1959553.822 2987135.536 2427673.147 996940.8772 1687575.591 1448356.127 900785.8084 1289831.466 3307923.396 2875380.208 1917803.477 1711898.379 2350165.931 1458015.683 1805610.669 1904099.42 1931707.408 5050673.968 2862677.159 1491295.324 1530089.672 1904340.581 2777835.593 3254207.703 2919470.797 1462074.676 2924107.537 0 0 0 0 0 0 988313.744 635343.8242 1383363.454 1031610.199 1621753.081 1751338.485 1522457.181 5040120.125 1243106.123 1552143.699 2571175.837 1919860.836 2417959.267 2404350.564 1363149.064 2747363.418 3531924.509 3778819.678 1379390.17 1481284.747 1170889.838 616668.1562 2354018.189 3091650.108 1430851.6 1843094.606 1481970.817 1784429.44 1801347.568 1631339.143 2625139.284 3637636.481 2225354.538 5294322.682 1809663.083 1661316.87 1774709.291 2812304.809 1450879.254 1861556.391 1425166.02 1185323.635 946689.2769 0 0 0 1304926.903 432653.4546 564033.1425 591971.977 2821492.133 1297981.175 3118290.867 1140569.498 2120054.058 1503290.229 1862365.185 1253205.841 1151512.277 1971771.177 1385774.558 3015110.426 1730842.116 1687745.925 1347900.793 2357905.779 2809565.129 2930089.083 532361.6672 540086.4527 3001250.59 1786930.587 3629873.457 2586959.082 2621579.598 1637017.265 3992800.629 3276889.575 1909310.322 2336019.493 2935760.734 1449595.447 3920715.958 2112138.097 2507281.921 2562864.104 3431769.817 1289415.546 1013807.272 942275.4088 390120.4307 0 0 0 0 0 1118963.422 1117523.498 1557727.918 1762211.688 1540517.298 1494627.028 1794150.425 2049124.718 0 0 2382356.637 2771778.533 2362371.511 4040879.103 1385376.127 835821.7175 0 1586355.883 1005411.842 1059122.608 1102671.601 2196871.707 1185126.539 1930941.281 1582299.141 2079311.448 1326384.322 5416795.145 1750738.05 1710015.246 2758122.459 2358369.417 4364790.688 1387809.58 1784115.067 3406307.256 2915830.573 1572431.016 1549475.84 1040657.403 0 0 1336155.662 C18428 Diuron 2M+Na Unique NA 487.0198 81.7 4 487.0347_77 0 0 0 0 0 0 0 0 0 180454.8887 336127.7117 297091.3655 0 0 0 0 0 0 0 0 312369.6291 0 0 0 0 0 0 0 0 0 0 0 166068.4173 0 0 0 0 0 277188.3148 132436.474 0 495703.3848 728775.4174 391260.9552 371908.2901 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 884400.2512 0 0 0 0 0 0 576562.7061 0 0 0 0 0 435812.2325 0 1328622.984 485211.1777 1576863.057 301409.0839 0 0 691650.1208 0 0 0 0 0 1376011.885 0 0 80242.01508 144458.5292 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1694978.013 0 0 0 0 0 0 0 0 0 413267.2648 542931.6256 0 0 137217.3286 519679.0818 0 589526.2122 2011412.336 0 0 0 354860.2208 0 0 0 809175.8727 940549.2907 458526.3244 837208.7219 0 0 0 0 0 0 0 0 802231.851 0 0 0 0 651944.2712 0 0 0 0 425401.8912 346267.8683 670083.6966 0 0 0 0 0 161452.1854 481177.5615 0 0 0 0 2458144.409 1246060.969 0 0 0 131436.9067 423393.7435 0 508894.6925 431173.2334 313797.3509 354964.647 178841.623 0 0 0 0 C13668;C18397 CNQX;6-Cyano-7-nitroquinoxaline-23-dione;Cyanophos 2M+Na;2M+H Multiple NA;NA 487.0347 77 4;4 487.0639_191.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395492.2789 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 779287.0221 960300.9343 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 464442.698 574935.6067 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372524.5199 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219185.5687 774963.569 0 573897.3009 0 0 0 920370.0846 0 0 0 602961.3201 361239.5395 1553178.288 897506.8814 0 0 0 0 0 0 0 0 130015.3849 0 0 0 0 182810.3337 0 0 0 0 1261533.581 1490845.1 432121.5364 276126.6438 322631.3824 384519.5599 0 0 0 596208.4064 532258.8129 386952.2491 0 604965.2783 1836314.188 1320469.503 1161094.864 0 1008224.652 1138776.947 1417168.255 300109.8983 164814.2311 940428.8621 967291.3043 971650.0577 938579.5061 0 0 0 0 C00015;C06775;C06950 UDP;Uridine 5-diphosphate;11-O-Demethylpradinone I;Dicloxacillin M+2ACN+H;M+Na;M+NH4 Multiple InChIKey=XCCTYIAWTASOJW-XVFCMESISA-N;NA;InChIKey=YFAGHNZHGGCZAX-JKIFEVAISA-N 487.0639 191.6 4;4;4 487.2076_264.6 0 0 0 0 12645.46098 17321.87537 0 0 26623.49587 16192.36675 6019.107972 0 0 0 0 0 19633.92976 0 17064.49274 0 3444.79397 0 0 0 16037.64456 21099.21846 18685.11326 18987.97373 0 0 7574.742733 10388.27261 0 22056.44775 6778.45379 0 0 10747.09643 0 27627.54417 1410.361678 6385.247261 17647.4138 0 8346.159076 2380.758814 0 0 0 0 0 0 0 0 23471.66541 0 0 0 0 28628.0266 0 82449.66554 0 0 0 0 551.3832191 0 0 29851.48784 0 0 0 0 0 0 19691.81921 0 25849.81058 0 31995.20892 0 0 0 0 0 25849.81058 18147.72006 0 7743.940393 0 0 0 0 0 0 0 0 0 0 3082.99812 0 31163.12288 0 0 0 0 0 0 84156.17823 8689.264016 0 0 0 0 10579.82146 0 0 0 0 0 0 0 0 0 0 16668.84914 0 0 6624.289411 0 0 0 0 0 0 0 0 21877.48544 31106.02202 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16356.84139 0 0 0 0 0 0 0 0 0 0 15341.13393 0 0 0 0 0 0 0 0 0 0 0 18363.98524 0 0 0 0 10011.42785 0 0 0 0 0 0 0 0 C00101;C09005;C09503;C09591;C10708;C12240;C13182;C15067;C15692;C17960;C17961;C18823 Tetrahydrofolate;5678-Tetrahydrofolate;Tetrahydrofolic acid;THF;(6S)-Tetrahydrofolate;(6S)-Tetrahydrofolic acid;(6S)-THFA;Encecalin;1-(7-Methoxy-22-dimethyl-2H-1-benzopyran-6-yl)ethanone;Mexicanin E;Narceine;Mallotophenone;Dubiusine;Benexate hydrochloride;4-Chloro-alpha-4-2-(diethylamino)ethoxyphenyl-alpha-phenylbenzeneethanol;Anabaenopeptilide 90B;Rhizocticin C;Rhizocticin D;Landomycin B M+ACN+H;2M+Na;2M+Na;M+ACN+H;M+2ACN+H;M+ACN+H;M+ACN+H;M+ACN+Na;M+2H;M+Na;M+Na;M+2H Multiple InChIKey=MSTNYGQPCMXVAQ-PXYINDEMSA-N;NA;NA;InChIKey=DEXMFYZAHXMZNM-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA 487.2076 264.6 4;4;4;4;4;4;4;4;4;4;4;4 487.2135_260.6 37420.18425 0 0 0 3034858.627 3019194.177 90574.20219 284071.4424 2794990.83 750825.2949 1102476.746 1885522.065 1649866.546 608797.5322 467829.6603 1149930.506 787329.4098 48831.56131 618101.843 137059.7289 678037.4672 672336.6794 341809.1375 679914.3297 3912260.461 3119582.612 1062537.588 815510.4276 564654.5735 1916830.834 1243080.106 1072466.548 1821479.066 639097.8019 964844.8412 2665924.677 1045064.621 587937.2053 244348.9785 1551498.817 380199.3867 1055817.705 744381.9742 1198284.153 4229918.316 3752261.442 0 0 0 0 0 0 336927.2456 480973.0751 993639.5802 115902.3129 419255.8684 491521.0243 607759.1401 1164675.959 367621.9904 372969.7368 3904383.388 525399.3061 438874.2026 209324.016 169231.169 1138481.294 1560860.334 1077454.279 269128.1212 2147314.247 368851.9933 421131.3746 3089831.315 1681033.892 1171394.158 241201.2377 465937.1048 2111453.348 689911.8456 644149.9194 1164585.872 3454044.835 745361.9958 2416102.521 1701290.636 1587628.149 651663.2938 2962787.758 451938.1959 1889249.131 3921023.186 2652912.846 0 0 0 0 0 0 317515.8446 313407.042 1420416.775 574243.2712 1301466.938 342704.05 846101.1834 429468.5938 537396.4202 5587231.206 1945562.384 335117.5096 2856031.441 773188.9403 825472.9626 435585.926 770376.6713 1242549.198 876637.7131 841415.0514 299609.7875 288329.9119 493382.1004 501116.4136 3340047.739 1783165.072 547387.2983 1410506.173 3323139.394 2874239.597 1974892.158 1011839.929 2818449.003 363957.4379 2930465.645 619259.2345 559188.1465 519602.749 641100.4368 833892.7315 2143177.771 1984996.077 0 0 0 0 0 0 0 0 791388.2214 0 0 49909.06301 1309807.693 1150419.228 778276.7269 771355.6371 422139.1586 1941664.77 1789836.587 3149183.82 2692874.134 848942.4485 575088.6185 4014440.524 332030.1701 0 0 2014466.436 1144159.464 1032588.785 104492.2325 1817663.093 2421334.868 4177368.635 1755456.36 456730.424 1741071.155 1371491.039 1198358.587 1852551.745 1187748.691 2707832.603 3155382.174 1950366.904 1904194.406 0 0 0 502084.019 C01893 Biotin amide 2M+H Unique InChIKey=XFLVBMBRLSCJAI-ZXFLCMHBSA-N 487.2135 260.6 2 487.2537_102.9 0 0 0 0 0 173158.7984 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151026.7594 0 44206.6176 371734.1725 319377.2358 0 0 0 0 0 0 0 0 0 3149850.926 0 0 0 0 359703.1994 0 0 0 565047.0445 584914.8479 0 326188.9583 655330.6106 36337.84932 1224666.65 1081443.988 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134731.028 91778.65045 1707082.493 1330186.737 307561.8598 439604.7407 0 677074.9703 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190467.0511 74769.13667 300325.5536 622680.9376 498272.8106 464954.1263 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374428.8175 0 0 0 0 0 356958.7238 0 0 0 200518.7541 237500.9428 0 0 458995.219 1266258.665 C07256;C09612;C12335;C16786;C18948;C19103 Nefazodone;Psychotrine;Militarinone C;AM-toxin I;Bufencarb;Ipazine M+NH4;M+Na;M+ACN+Na;M+ACN+H;M+2Na-H;2M+H Multiple InChIKey=VRBKIVRKKCLPHA-UHFFFAOYSA-N;NA;NA;NA;NA;NA 487.2537 102.9 4;4;4;4;4;4 487.3347_29.5 0 0 0 0 0 0 2589898.02 1782767.219 2839039.564 2561386.684 3278273.007 2980680.441 2427583.774 2363675.384 2754251.901 3163003.128 2399608.499 2519658.432 3846279.384 2800962.915 2912510.427 0 1383699.641 5810505.275 0 0 0 4299819.143 2413559.216 19145575.77 2719740.234 5042427.865 2175017.003 1523557.317 0 14800057.78 0 1531695.974 3017908.859 0 2814508.45 4146354.989 2434163.713 2668370.697 0 0 0 0 0 0 0 0 0 0 4952347.018 2054239.47 0 0 4681994.729 4181806.826 2351660.512 5168539.549 10365001.78 0 6491402.098 5591239.116 9422861.513 3797397.631 4946176.989 3015099.946 6950978.481 6168848.235 0 0 5497841.267 0 5822213.235 4385697.6 3297648.203 1248469.481 7577255.469 9481461.474 6423438.385 0 4990940.529 0 3033027.833 2422845.671 2651270.284 834000.6328 1813310.643 0 0 0 0 0 0 0 0 0 0 0 2774031.697 4005780.388 968256.2241 2380676.387 0 9095369.268 0 1628604.948 4042252.385 4168314.955 5366955.12 6458140.034 8577425.959 7734064.724 9112404.027 8041394.266 0 7908371.596 0 0 0 0 0 0 2895801.943 0 0 0 2281604.764 2311268.214 0 7607953.631 0 4853997.31 3246855.03 5568305.243 4534206.068 5657731.66 0 0 0 0 0 0 0 0 0 0 3583832.484 3316248.911 2010976.036 2201843.74 2826626.165 1833252.672 16375316.61 17374583.13 3661117.398 1954349.594 7962769.713 3835147.757 0 0 0 3364294.952 3270265.692 0 310345.6591 2673443.959 2052046.998 4023326.637 3410648.721 3116900.25 5522250.617 0 3758191.3 4931021.339 0 3240897.383 3996742.518 2593915.881 3976935.641 2153938.448 2346167.072 0 0 0 0 0 1920875.372 C15794;C17733;C17735 Castasterone;7-Oxateasterone;(22R23R24S)-3beta2223-Trihydroxy-7-oxa-5alpha-ergostane-6-one;7-Oxatyphasterol;(22R23R24S)-3alpha2223-Trihydroxy-7-oxa-5alpha-ergostane-6-one M+Na;M+Na;M+Na Multiple NA;NA;NA 487.3347 29.5 4;4;4 487.3668_27.8 0 0 0 0 0 0 0 2660436.195 2153757.436 1531002.32 3132843.441 3316183.28 3470089.961 1985991.96 2476590.272 0 2206738.966 0 0 3204706.432 0 1858763.99 0 5769940.471 0 0 4542478.529 6385764.51 2603401.516 0 3050974.692 0 0 2980798.323 3942451.619 0 0 8080033.768 0 4780226.275 2302183.611 0 2080265.018 0 0 0 0 0 0 0 0 0 0 0 2641474.387 2066726.356 0 4949596.058 3522736.525 0 3399446.859 0 0 1771530.85 0 4787378.445 4788646.662 1570609.566 3972127.155 2598159.086 4485458.36 3849936.043 0 0 2984909.29 4354356.752 4967478.081 4920362.606 3850639.315 7025655.222 4829653.089 0 3532493.394 2423136.496 3156151.104 4049506.89 2735157.253 3089762.284 3043428.421 2913123.049 2044036.181 4506107.36 0 0 0 0 0 0 0 0 0 0 2256043.783 3309976.634 1021799.412 1633380.132 5634697.514 8596830.629 8892472.88 3081349.278 1430691.753 1720330.547 3580744.619 4246314.399 4596573.659 0 0 4453087.252 3046489.871 0 0 0 3184903.718 3446989.931 3445359.506 0 2570072.239 2802307.314 5583611.598 2733743.664 2602278.187 3535256.423 7514299.921 5271422.51 3335164.875 2835085.705 1023336.766 2613679.204 3605775.686 2881587.777 0 0 0 0 0 0 0 0 0 0 3385325.26 2904272.16 1150492.057 4479901.662 3091328.574 1883075.905 0 0 5801427.091 2996332.659 0 4410937.71 0 3050841.266 0 3668039.224 6780320.15 0 0 3538672.198 2361567.184 3151878.492 2944813.018 4573211.8 6666393.496 6882537.776 3497518.235 7004865.077 4193101.587 3525181.17 3052700.034 3399054.961 2662821.141 1696127.218 0 0 0 0 0 0 0 - - - - - 487.3668 27.8 4 487.8354_30.1 0 0 0 0 0 0 447814.4856 0 904885.5908 871463.777 1452923.615 1040255.164 0 993721.0845 1568233.584 1265070.42 0 1322958.139 1059079.16 2212207.905 819944.2402 0 1784823.012 2888903.579 0 0 1380852.064 2994901.343 642361.9741 3597117.157 0 1641299.829 0 2435035.607 0 6949547.323 1010995.773 0 1184184.152 1403990.536 1455338.695 1027843.218 671192.7105 1232399.139 0 0 0 0 0 0 0 0 0 0 1124660.199 1765329.862 0 1767431.41 946077.4303 1792723.846 780027.8344 785939.0363 2532015.26 929470.8024 948612.7389 2385599.926 1349261.887 1633405.531 2368819.516 916302.6293 2081003.506 3088786 0 0 1239454.123 1197269.013 2270154.666 2593830.634 1429769.797 936252.6531 1138217.992 2067668.155 1576537.736 1927781.992 1748893.366 8342898.539 1348740.54 2031025.133 1283090.488 1651575.156 989270.9983 1514834.798 0 0 0 0 0 0 0 0 0 0 0 2192505.337 2546069.313 0 1535574.874 2122732.072 3413070.92 2043491 0 699145.724 3466559.27 2097181.899 1875366.784 1030746.409 1782315.607 3615095.356 1724542.507 1151625.872 0 0 2589205.529 4477379.316 1172922.83 1012616.277 861731.04 1477240.129 3867769.847 4185016.014 435347.1038 1359397.771 1318304.931 2696133.785 695726.2787 1386864.199 959115.7358 834175.2042 1401165.234 908403.5825 0 0 0 0 0 0 0 0 0 0 1910875.488 1827393.574 858533.4019 1128979.492 1372035.76 0 5387530.402 3493876.302 2203911.122 0 2909893.188 1704671.253 0 0 1021872.477 2014836.885 2248185.897 0 0 2756778.032 314615.8947 1908989.781 2485152.158 1976697.151 2365991.098 1444184.361 2083762.581 4085458.639 0 1262930.049 1565798.301 1371018.257 1544740.692 0 0 0 0 0 0 0 0 - - - - - 487.8354 30.1 4 487.9725_52.3 0 415620.7631 3089109.692 919349.1905 0 0 0 0 0 0 0 0 1482001.763 0 3015764.469 5983390.636 0 0 0 0 9426864.066 0 0 0 0 0 0 0 0 29250820.83 0 0 0 0 0 23641213.34 0 0 0 0 0 0 0 0 0 0 938465.712 4124051.306 932927.3021 5729665.569 179989.1211 1104781.437 0 0 0 0 0 0 0 10946526.86 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9262005.231 0 0 0 0 0 0 0 0 6594315.288 0 12081082.63 4418457.526 4956881.167 3009965.41 0 0 0 0 2120126.511 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5482595.163 0 11086328.48 0 0 0 4970183.919 0 5274418.341 0 0 0 0 0 0 31930992 0 0 0 222741.0543 6066564.14 1503072.574 694393.4921 0 244424.606 0 0 0 0 0 0 0 0 24958795.6 25732002.46 0 0 0 0 9741946.201 9815763.442 13526011.14 0 0 0 0 0 0 0 0 0 1004547.607 0 0 0 0 0 0 0 0 0 0 0 0 2463394.449 686821.9724 1597108.044 414658.9461 - - - - - 487.9725 52.3 4 488.2166_261.5 0 0 0 0 488199.0332 518446.8457 0 0 0 82472.29988 130793.6953 0 172835.6587 131655.3803 0 131629.9983 0 0 0 0 94139.86646 0 0 0 582343.0025 569866.4673 109428.5927 41430.32061 380346.8528 0 192866.4185 50921.70948 197886.0266 49129.35258 55985.4106 0 159873.9375 0 0 214258.3674 0 107818.4653 0 78374.74031 613622.6893 606569.4329 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 475949.072 0 0 0 0 0 0 0 0 0 0 0 236090.8455 71722.52812 0 0 0 163984.574 0 0 0 332998.989 0 114121.6092 0 0 0 209176.9721 0 51622.95655 382990.4173 450640.2279 0 0 0 0 0 0 0 182698.0063 114392.3164 0 118322.3944 0 0 0 0 1092316.273 127871.8364 0 247109.013 0 0 0 0 98927.54971 108009.705 0 0 0 0 0 397504.7851 151782.2795 0 189118.2717 343817.3989 223861.4066 180969.1837 77750.41363 185758.0249 0 191708.3679 0 0 0 0 0 249887.8814 230098.4223 0 0 0 0 0 0 0 0 0 0 0 0 144115.3511 0 0 0 0 188589.3387 126392.0808 508028.5027 0 0 0 730005.4125 0 0 0 185929.8661 89428.91985 37731.10581 0 160533.1037 232643.2189 690995.4913 231484.3479 0 96396.44832 88724.67258 27431.32258 94586.34403 68866.92087 452268.4424 473577.7864 301604.5307 281451.1973 0 0 0 0 C06843;C10582;C12200 Benazepril;Codonocarpine;(-)-6-Acetonyldihydrochelerythrine;6-Acetonyl-56-dihydrochelerythrine M+ACN+Na;M+Na;M+2ACN+H Multiple InChIKey=XPCFTKFZXHTYIP-PMACEKPBSA-N;NA;NA 488.2166 261.5 4;4;4 488.3408_29.8 0 0 0 0 0 0 15400365.41 23059444.82 25617242.62 21983520.77 33859489.56 32376710.02 31287093.29 21601552.43 21746991.64 20475835.97 18634294.31 19339926.78 30871479.48 22363164.04 25162140.22 29291332.41 5336747.869 48441261.87 0 0 35097636.5 45227855.06 21972962.15 54554253.96 29821787.31 36439385.23 6843488.262 26753337.42 26423849.77 61201117.14 30264440.49 22069526.34 21490267.4 35127889.82 24664147.01 29117744.3 18837170.26 24983187.41 0 0 0 0 0 0 0 0 0 0 25404044.35 11249347.15 0 36426297.72 23544053.89 18376369.49 21993004.61 23475694.35 40144777.97 13750395.23 22953366 38625644.12 32444504.7 22268209.38 34786691.48 26510890.68 51082686.92 41740698 0 0 30020651.94 42626476.15 41397909.64 22832196.04 32179716.86 24905294.64 23799503.8 31642430.9 44424034.52 26970759.78 30992882.86 22510756.74 24008195.09 28201488.46 23920286.57 21624394.42 23582484.08 33169188.29 0 0 0 0 0 0 0 0 0 0 22045361.01 29187715.09 16760457.12 15206954.77 31417195.59 53264356.61 59575604.53 27008616.16 24661437.84 16439686.5 25621939.03 36115417.18 42827602.87 27620944.29 27918778.04 43741744.63 27497789.34 28363573.73 0 0 25006838.38 29081648.61 26234109.95 12052820.98 22560983.15 25995556.57 34626584.55 21272286.36 20038665.46 25731060.46 40819352.82 47714898.76 21824299.94 20483863.1 14987470.28 24648900.58 36163159.45 34470092.35 0 0 0 0 0 0 0 0 0 0 28070726.77 22457812.16 15289324.85 17750501.9 24174880.55 15753714.23 20955470.7 31659548.68 35606691.33 21224475.11 33068519.31 28594167.62 23897623.78 39450353.85 74800571.93 30575442.09 36108628.39 0 0 32367782.76 23226265.49 29813372.4 27091703.43 33098927.59 38212175.29 35820391.14 30888368.93 43618584.45 24272083.68 21459832.84 25084509.43 27169872.07 32408500.8 20529531.57 16083653.49 0 0 0 0 0 3865055.828 C20642 1-Archaetidyl-1D-myo-inositol 3-phosphate;1-Saturated archaetidyl-1D-myo-inositol 3-phosphate;Archaetidylinositol phosphate M+2H Unique NA 488.3408 29.8 4 488.5492_51.3 8192601.516 51297286.83 32422660.12 32003257.7 2074840.881 0 2615296.045 4796061.136 3583052.544 5474305.65 6222918.035 4198186.635 4966346.449 3811440.818 3849299.943 6355240.363 4677306.437 3528980.16 4820651.672 0 4268751.406 6290454.066 0 3018946.612 3636765.787 0 0 4095805.592 4686879.379 0 3574213.865 2322037.897 3388816.687 4015048.537 4982579.865 0 0 4835471.75 3871334.204 4733464.352 4769081.237 5128122.233 5883689.092 4832232.835 0 3699594.624 30421456.58 30252708.99 48265345.17 49644867.79 35799689.76 35146290.08 2187687.314 2964861.6 0 2646894.597 5312393.329 5217319.43 0 7006057.583 0 4284895.47 6809147.82 3163041.598 0 2081974.908 3244127.347 4864075.486 5428584.805 3934433.254 0 4373443.402 2410961.341 1872339.659 0 6727698.396 2961067.932 3356801.961 3092970.861 3798317.032 4016988.429 0 8336193.597 5616125.244 2898695.8 5581481.842 4437588.269 4709804.727 2784217.532 0 3526935.197 7420350.42 4201275.982 4841323.578 29760053.49 30302800.75 43467269.99 37819803.4 29782538.09 28441023.45 0 0 1276738.789 0 2658662.76 0 0 0 0 0 0 0 0 0 0 0 0 0 2496097.752 0 2614204.675 0 3880319.801 0 5292841.289 0 0 0 3967751.217 5617693.401 2507567.327 2386450.746 3543162.086 14764356.61 10813855.05 0 0 2754635.238 3741739.556 3057347.649 0 0 26088250.09 25441572.55 40010591.32 34937877.08 26374145.52 26048527.22 0 0 0 0 0 0 0 0 9322696.695 0 0 0 2462960.798 3695436.082 0 0 0 0 0 0 0 0 13017601.82 0 0 0 3126720.846 0 2700716.71 0 0 1475759.482 1902675.554 0 7527661.448 4336755.413 3352299.95 0 0 26106863.56 26165482.33 38228665.91 6166202.557 - - - - - 488.5492 51.3 4 488.6553_55.5 124231489.9 98348499.27 105160719.2 108090516.1 217408685.8 225548185.9 171287640.6 199429483.4 198412915.5 238277048.3 220294129.1 217676548.5 194690547.3 214002684.4 195624346 239930673.1 199303430.4 173952195 235401041.3 194524710.7 197033698.1 268327940.9 134627592.4 202066054.7 216566491.7 219861194.5 176737939.3 186561564.1 229778171.2 221849328.8 212430792.6 212942023 200944266.3 226893815.1 221718254.5 206847258 183523544.6 201673995.6 175536207.3 199189416.1 216223692.4 245110761.9 252270273.3 235693210.8 197823907.7 213719120 89622547.74 93091664.58 88063132.95 78504515.29 98259685.35 107288973.5 159094762 154873304.7 225286158.1 195660664.1 197718770.4 200928499.6 213335316.9 203973297.2 212153394.7 217060109.8 263049944.4 207662495 208691244.6 185129625.5 190012731.3 193394644.3 206095979.6 208684208.9 210061526 225832280.3 139024981.5 140769366.5 210102250.8 249467088.5 227320119 187582602.1 214482966.2 210798979.3 215860814.8 222351906.3 218541607.1 221187106 225415093.3 226547957 212106905.9 218542279.8 211720167.8 239654191.7 204933146.1 203813451.9 198441773.7 190906788.2 87470134.03 85653687.06 76530493.93 84409144.69 97614002.66 103883563.6 140206384.5 135964178.3 225024581.7 205115088.2 206001105.7 211502049.1 203968740 247180337 231826909.4 180907395.4 214907008.5 182043259.6 253813269.5 217485305.5 186266301.8 207939542.5 201136217.2 212785871.1 208020761.3 212796588 137060263.2 138200501.3 211973347.5 212675740.9 209494633.7 215940620.8 206847038.2 218644437.5 257776321.3 209637068.8 234121868.3 205524783.7 224914033.5 201253622.9 244013527 205755472.8 207088476.1 195632385.8 238350187.6 220798927.4 177473893.2 179564793 96649753.03 92720893.37 87810245.06 97348882.62 116083269.9 117066215.2 143346220.6 145883088 225757154.1 180101815.4 175190944.1 183789035.4 206297086.6 217102484 227395879 179917928.6 173189553.1 204261913.4 230048965 256953784.4 225028318.3 207723754.9 219072051.4 205819576.4 204619222.7 144642711.2 141207351.1 240776438.7 213668375.3 215974259.1 152640745.4 198733199.5 231682217.9 290331243.3 215556039.9 186425441.1 306434084.7 202652041.3 209742797.1 213012529.9 211830265.1 203570376.9 224926613 182521897.5 183333409.4 110839319 113480967 100349543.2 186945244.9 C05273;C06736;C06737 trans-Tetradec-2-enoyl-CoA;(2E)-Tetradecenoyl-CoA;(E)-11-Tetradecenoyl-CoA;(11E)-Tetradecenoyl-CoA;(Z)-11-Tetradecenoyl-CoA;(11Z)-Tetradecenoyl-CoA M+2H;M+2H;M+2H Multiple InChIKey=MBCVYCOKMMMWLX-IKUURZALSA-N;NA;NA 488.6553 55.5 4;4;4 488.7991_67.2 0 0 0 0 0 0 703461.1668 874213.6721 0 795222.2044 810139.9189 0 0 0 0 0 765090.7532 776718.9082 0 0 0 0 0 0 0 0 0 0 0 375193.2383 0 0 881209.5385 0 0 0 0 0 441328.9945 0 518143.921 0 1013253.085 0 0 0 0 0 0 0 0 0 0 0 906555.941 0 813549.8215 0 0 0 0 1070628.148 0 0 680970.0679 0 743631.3625 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 740294.0312 0 0 1106229.968 0 322369.6282 0 0 0 0 0 0 0 0 0 879673.9918 0 0 641040.5891 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 498390.5844 0 0 0 0 0 0 0 0 0 0 0 0 0 474908.7372 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 488.7991 67.2 4 488.8293_59.9 0 1820542.365 1294696.219 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1367677.271 1578941.703 2435326.584 2467070.121 1659696.883 2535581.386 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1509748.581 1428752.257 2574704.326 2216817.725 1723179.429 1705850.053 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1179584.692 909009.499 2081309.732 2038164.22 1898024.47 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1531773.689 1311132.447 2471722.435 0 C12833 235-Trichloro-ciscis-muconate 2M+H Unique NA 488.8293 59.9 4 488.8725_64.5 114309568.3 91226787.76 95413577.26 94519537.38 167176538 167689590.8 152957629.2 160623616.4 160326374.7 187667011.7 183935574.4 176856439.3 156356053.5 172235352.7 154609729.1 185790939.3 156794502.7 151242721.1 180378133.8 159136275.3 153812055.5 211366845.1 124714940.4 174525611.4 165479327.3 169053729.7 157628603.1 153594421.2 183476521.2 185649852.2 167956639.2 170477774.1 162966888.5 183232826.1 179083170.9 165095266 154683697.8 176611238.8 155453077.7 165524725.6 178924302.5 190693694.3 195533609.4 194434661.5 159607301.8 162562383.6 90179478.65 91815989.55 84156518.05 88569516.81 96487588.53 96501052.13 138549839.4 137889107.1 188774276.8 170018525.3 169315559.3 176349805.6 176624226.2 171642676.2 180150152.7 181528692.5 217396549.3 151512192.2 173611069.1 158057469.2 158430461 169872037.2 163898764.6 165738951.6 169146135.4 172088039.3 123655111.6 122183109.7 167914884.3 185851696.5 172168745.2 149753493.1 164022357.2 174505872.8 171146952.5 179602052.3 171076140 178512237.4 175354783.7 170487104.6 174788256.4 173212367.6 165939350.3 181563629.7 163660671.1 162723986 146416260.4 145891367.1 85400156.94 87376001.64 84611411.81 81886407.12 100196604.1 96101729.23 125291832.9 119838721.9 184997553.1 166860907.4 166105766.7 175816016.5 172864004.9 185635286.9 185762524 148871409.5 176058713.8 155425767.5 200879994.4 173131518.7 158204653.8 166799518.9 169736538.2 181268964.7 174528978.4 179987510.8 119501256.2 119321797.3 169802180.8 168353476.5 170240946 169667976.6 173787237.9 169296057.7 192968145.4 165914491.7 183184224.8 163857620.6 171183586.8 159577651.6 181984679 168658458.6 160345793.8 164161858.8 181840594.3 168341731.7 143857690 141796720.4 93884414.49 90644096.62 82581928.12 90254471.07 109754694.2 108861405 124836690.9 127383682.2 183871336.7 152161568.7 150991385 152609877.1 166859467.4 174531995.8 179375108.6 174822585.6 155906936.8 168273312.6 192397336 201070018.8 177574072.6 176944371.9 172482970.5 167887333.4 169542310.4 125610053.4 124389746.6 180793113.8 175045973 176855681.7 137284742.7 165348633.1 185217612 193962037.5 179736425.1 158830418.4 140275653.5 163796889.4 172373659.7 161200668.9 182471499.2 169462594.5 179070431.1 148275917.8 147136171 107874978 107888465.3 93124467.21 136706042.8 - - - - - 488.8725 64.5 4 488.9547_12.2 0 0 0 0 561547.5024 18037.41651 0 0 0 21303.16851 540444.7725 0 119119.1229 79731.10515 0 66432.24886 66954.58126 62716.30751 35678.53276 41640.30504 37652.80931 0 36675.17179 32537.43894 41287.94209 0 24531.54395 18706.95831 75178.99348 0 61549.59464 0 0 43321.93763 63302.32625 43443.15049 50495.73405 28948.66146 0 45534.46374 15881.7905 0 0 0 45758.40997 0 33514.03242 49914.7267 0 0 41451.64117 0 0 0 37166.52197 40329.51801 0 510708.7224 40463.78397 77315.9914 0 0 0 0 0 0 0 0 0 0 0 0 0 55160.28627 0 0 0 0 75963.76312 0 42656.23765 0 0 0 0 0 0 60583.32463 0 885807.854 53138.55084 47098.86115 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90933.92204 0 111174.9486 0 116896.4475 83312.91284 0 53677.08753 0 58871.52679 0 0 881188.6148 0 0 0 52807.92257 196260.0328 37266.91464 0 0 169000.4086 265447.4977 0 0 506933.9204 0 135184.7743 0 89445.8246 0 0 44916.53335 0 0 0 0 0 0 0 66595.75836 7965.452154 0 687012.3501 38685.75562 207891.9404 160009.8933 83115.45799 0 0 154277.1407 157436.9359 158133.3167 69485.6082 0 101005.3151 89358.54212 0 0 208831.7502 0 0 87127.25464 0 0 198735.9676 130424.1428 0 104209.4491 107493.1323 91773.70543 0 0 116036.6203 143180.6911 0 45500.89786 62184.04267 0 0 - - - - - 488.9547 12.2 4 488.9991_292.1 0 4978856.537 2372461.441 4364988 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1855852.983 2143631.628 1474409.83 766910.1738 4804457.64 4127562.003 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 930990.3071 2340436.907 639459.0618 1952667.376 2355495.447 2440095.524 0 0 0 0 0 0 0 0 0 462855.6223 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1623606.556 1336073.859 1690836.626 2126598.221 3319847.532 1985892.806 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2310277.715 2456411.578 2031508.619 638928.6606 - - - - - 488.9991 292.1 4 489.0171_81.4 0 0 0 0 1176638.655 1291069.132 331500.4112 641374.7318 1700385.425 1745894.452 2296814.722 2292651.422 1601828.478 1342603.471 476764.1271 1567803.346 450376.1011 118823.2474 1189787.915 1083815.285 2084421.704 1305063.908 300836.1415 1083294.76 1223187.391 1248702.669 542327.6164 1688363.819 1693457.679 9078557.49 965615.0259 981914.8846 574267.5271 1344073.081 980089.7022 8802051.843 2577485.232 1196477.497 789945.7399 1119572.744 551438.1269 1422593.423 1951219.102 1709844.589 906686.8793 1072059.744 0 0 0 0 0 0 0 280951.6375 5018107.867 911972.063 802182.4134 1102568.157 597592.7813 6528277.945 862051.5162 332584.3797 2342434.576 1359804.391 1042610.853 0 938383.3379 2240810.362 2715884.148 3735901.662 466748.4917 1349912.666 0 0 2625119.6 3236506.153 343730.4724 1364300.836 1562495.423 701452.9423 1272326.931 1428304.941 1857586.818 4185377.08 300075.3973 3073198.346 1016126.834 552943.8508 1168061.226 2233198.684 241855.2943 881731.7623 1075106.196 1294356.331 0 0 0 0 0 0 0 77858.89121 1954944.486 244706.3611 1238698.125 0 2754543.707 5246959.152 1101042.25 0 2478326.426 1401462.084 1655879.336 1885445.321 246676.9633 733233.9343 580582.0267 1338614.605 3130993.767 650938.918 0 0 1935139.517 633835.5362 1825303.876 1333315.936 1255324.004 690815.6795 3654072.194 2665939.985 1651956.476 1610871.227 2464831.831 473278.4286 4822053.958 994760.9188 1776182.238 607052.0226 3967960.498 1813575.596 0 961630.8988 0 0 0 0 0 0 462816.4276 530282.6147 981594.1087 403306.6111 682176.1518 447402.3696 1220237.731 712795.8893 3851534.495 9334332.689 748293.8165 2158320.652 1254644.195 2278043.487 558064.311 0 0 921087.2228 552918.6729 411397.448 406336.7047 1257003.442 1167244.931 1399627.409 371859.297 1968187.024 2506299.362 2692668.229 1100922.45 665663.8036 2008531.082 1168103.082 1895179.814 2300779.876 1065927.065 2346843.949 1551289.415 705456.3423 644237.9424 0 0 0 0 - - - - - 489.0171 81.4 4 489.191_79.4 0 0 0 0 0 0 0 0 7079967.769 0 1736541.693 6506168.368 991705.2174 0 0 0 0 0 0 0 0 0 0 282385.6897 0 0 2098149.116 0 0 2060143.816 0 0 0 294386.8425 0 31238792.4 0 0 0 434875.4823 0 0 0 0 0 0 0 0 766934.7929 0 0 0 0 1039205.613 590922.091 0 0 0 0 832546.3352 0 0 0 0 0 0 0 1818564.011 2488782.166 0 10848524.58 0 0 0 0 0 0 0 0 0 0 0 0 1495870.968 0 0 9434395.332 0 0 0 0 0 0 0 0 0 0 1117452.643 0 0 0 0 0 2391266.849 2044263.508 0 0 0 0 24316027.24 0 0 0 0 1212954.129 0 0 0 0 0 0 0 0 0 0 2508362.134 0 0 2636736.939 2202420.104 0 0 3702100.165 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2421507.842 15227047.66 1759772.342 0 0 0 0 0 0 0 0 0 0 0 0 0 12430056.71 0 0 0 0 0 0 0 3581068.555 2168555.876 0 8252717.683 1162839.913 0 0 0 0 0 0 C02079;C09829;C10245;C10835 Staurosporine;STS;Piperaduncin B;Astringin;Trichocarpin M+Na;M+H-H2O;M+2ACN+H;M+2ACN+H Multiple NA;NA;NA;NA 489.191 79.4 4;4;4;4 489.3163_39.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1894139151 0 0 0 0 0 1636467239 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33331437.21 30946108.59 55829257.7 79971006.37 58507400.5 34853738.11 0 92212022.32 27287629.51 44224456.61 56709393.64 76947717.2 67783797.06 44754774.84 68516899.12 56523936.97 46102075.82 70228140.34 114990836.2 62901639.91 34921944.33 32752315 156621912.8 57317274.33 47709820.01 129637197.2 55860097.07 183958709.1 49078219.52 63173001.97 78051569.85 111941619.3 29897769.52 143444458.8 84791411.15 87748249.48 41088291.89 48759556.99 69935547.03 78858026.1 41976152.69 44814425.01 0 0 0 0 0 0 28264849.62 27824066.42 91558188.51 65424693.93 61209527.29 47722027.42 59239290.36 71728028.21 76031345.14 140016597.9 69157280.87 38843964.58 84944539.09 70083126.51 41739188.36 56482859.31 54764855.69 54876000.85 50647418.62 73333121.37 29579459.47 28237543.09 60989081.79 75814117.47 69793242.24 81032967.42 37349032.33 58125986.88 47095330.8 82494297.07 76531728.07 62525299.87 87287551.78 56229532.18 148736398.4 51334427.1 133977186.1 41835564.35 213627035.9 51112405.37 39247190.48 44567410.15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1494043218 1834814006 0 0 0 0 1829094.155 683485.6634 5193192.684 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 489.3163 39.6 4 489.3386_33.9 0 0 0 0 0 0 0 0 0 0 8617778.032 0 0 0 13209574.86 0 0 11704257.4 0 0 9311212.924 7947220.716 0 0 0 0 0 5234586.121 0 0 0 0 0 0 0 0 0 0 0 0 587210.0748 0 0 0 0 0 0 0 0 0 0 0 0 0 6005385.947 0 0 0 0 0 4833768.532 10563990.52 0 0 0 0 6795931.399 0 0 0 0 5698959.205 0 0 0 4334430.49 0 0 0 0 6819645.747 0 0 0 0 0 0 0 1063997.248 0 0 16092452.24 0 0 0 0 0 0 0 0 0 0 0 7541893.233 0 2762507.506 8122635.562 4580370.568 9919918.945 0 0 0 0 3110506.596 0 9102105.673 2215702.67 1526014.859 0 0 0 0 4086312.494 10540310.9 5050596.417 11246437.95 0 8587759.141 5283559.721 0 3366678.377 0 15143808.14 3671217.671 0 0 0 1405853.895 0 0 0 0 0 0 0 0 0 0 0 0 6194004.495 0 0 7928705.18 6385846.338 0 0 0 3601826.473 0 0 0 0 0 0 2196988.385 0 0 0 2932262.172 0 3485241.38 0 10308909.79 0 0 0 0 0 0 0 7065655.022 0 9604701 1069323.687 0 0 0 0 0 0 - - - - - 489.3386 33.9 4 489.3459_30.8 0 0 0 0 0 0 3636397.49 9308677.248 0 12568425.43 8473098.146 10898057.33 6789197.882 5624982.777 0 15872539.55 10132553.94 0 6786415.692 5242724.142 7960597.144 5659996.746 0 11612261.17 0 0 10170934.98 9973072.822 0 0 6365531.654 8808470.582 0 5590656.441 6181011.404 0 0 4989134.869 4054028.302 7356361.311 5569746.268 7889575.753 0 10260640.01 0 0 0 0 0 0 0 0 0 0 6546920.97 4385135.475 0 7070772.168 4944868.104 14879492.73 7186899.523 4654687.268 8808458.524 7638487.654 9150435.371 8167485.715 5205249.725 6858094.149 15020155.11 6093541.591 11186617.65 7843820.894 0 0 6303059.317 9458691.966 13205534.27 0 6491735.199 0 6357428.354 9152050.228 14285470.71 10011134.35 9061698.781 0 7635603.113 5927759.664 7231497.691 0 4293498.323 5765251.955 0 0 0 0 0 0 0 0 0 0 5856508.952 5668010.019 0 3942956.964 6212346.911 12405861.03 11647369.4 6857209.788 11211038.26 7676188.912 11907696.23 9741623.163 15655025.05 7087466.46 8790863.426 13402554.33 5909070.917 7123902.668 0 0 4721425.238 7815681.565 8323646.577 0 11975320.66 4767410.959 6545278.417 3464451.18 6788687.75 7412926.368 7810800.756 10806301.12 0 4769701.327 3574584.746 7074044.845 0 8472566.697 0 0 0 0 0 0 0 0 0 0 6777902.194 4645229.912 4810150.882 5276298.045 5996132.804 3321741.118 0 0 10997985.46 11359328.31 9932584.268 9136387.04 0 0 0 8660495.854 7994607.681 0 0 8144275.158 8880805.791 8937309.051 7343583.723 8120176.161 10033108.53 6870290.674 11261052.36 16296290.72 8076592.538 10375700.03 5784891.793 6120452.132 10203097.36 0 3301445.531 0 0 0 0 0 0 C07463 Terfenadine M+NH4 Unique InChIKey=GUGOEEXESWIERI-UHFFFAOYSA-N 489.3459 30.8 4 489.6815_25 0 0 0 0 0 0 0 1273309.772 2021130.902 1154693.085 941034.6557 2777338.094 1836046.915 1360105.182 801876.4683 3980010.58 740254.8704 1068476.24 2020595.194 974447.6563 590234.7569 1298621.752 0 2343269.084 0 0 0 2992583.335 320339.7116 0 728410.3666 572960.4061 0 1311278.523 909194.4046 6459028.57 0 1119748.629 1497779.904 1652181.216 1405527.863 2661874.718 654571.055 2120291.345 0 0 0 0 0 0 0 0 0 0 1412507.857 1248314.497 607728.4087 1264314.442 1248028.777 1463261.362 1562445.691 1344918.513 1356875.032 0 936027.2442 1844310.135 1303524.761 974030.0728 1057356.113 575569.6071 1572244.86 886535.8044 0 0 1172911.181 1350126.09 511061.7911 6349763.539 1499323.94 720366.0781 2343623.505 696120.369 2128715.565 845007.6188 2141820.985 395760.3402 2081247.042 286648.8305 1825742.117 250702.6276 615106.9793 1263063.613 0 0 0 0 0 0 0 0 0 0 1617004.547 1838501.891 586016.1181 881674.7557 1350981.175 1770145.792 1811311.522 897693.789 1718168.654 631858.5058 1247562.926 1524124.632 1332142.399 1008706.745 1158307.328 552596.154 1561254.432 1345523.12 0 0 1064817.054 1549263.868 1228239.808 1253150.459 1088363.392 2040605.517 1022824.904 499617.5597 1030637.273 975377.3624 1356199.456 1585328.539 9838095.527 3407343.859 808849.536 1120648.959 1002586.648 1622915.775 0 0 0 0 0 0 0 0 0 0 1397943.631 1219203.086 728729.3635 5737296.128 2092505.181 1217143.212 1354853.006 4978052.495 1485740.235 330842.9288 665814.2937 563656.4041 0 935903.6182 1141203.806 758279.1459 1754360.33 0 0 1245636.294 589732.7636 1982799.956 713470.7279 937215.6498 1732870.083 1037874.47 1841653.04 1894404.709 499607.2653 1900236.713 793001.3785 1443255.943 1335250.361 908360.4904 924722.5861 0 0 0 0 0 0 C20588 Tetrabromophenol blue M+2H Unique NA 489.6815 25 4 489.8758_65.3 7966278.948 5626118.88 5302803.62 7210085.475 10903580.67 11692007.06 9785540.26 10145481.1 9896497.837 11347416.67 11411053.66 10926501.5 9601831.597 10703085.23 9667814.156 11659426.46 10098900.57 8969998.062 11367993.44 9730702.986 10382143.14 12785656.41 8213659.097 11426746.7 10600112.01 10888731.79 10181098.43 9368244.087 12138116.34 10077351.26 10580928.67 10695900.63 11051396.01 11010649.86 11500037.15 9965298.441 9933271.008 10956092.47 9488214.667 10410812.56 11222666.46 12162248.21 12770341.66 11523851.04 10030480.04 11117766.45 7327001.924 5688356.145 3744210.525 5211620.308 7057804.898 6504010.778 8616131.769 8620280.801 12052046.37 11439718.05 11076148.2 11497728.54 11497865.64 10580015.55 10642843.47 10810847.54 13428391.21 9831418.992 10508892.61 9513791.925 10534361.78 10950039.67 10303381.3 10234925.89 10220129.13 11595390.1 8161804.272 7777210.127 10169818.94 12058803.69 10475201.33 9893117.845 9770712.87 11376630.37 11419019.23 11059203.06 10191298.96 11761495.29 10918019.4 10692406.27 10481070.74 10869670.36 10041698.37 11946300.18 9842536.878 9676429.404 9257809.022 9656892.687 5768053.857 6070239.691 5737186.201 4883588.163 6883829.546 6208043.642 8071306.847 7485015.427 12016970.12 11216771.25 11226017.7 11664758.51 11433705.13 11404800.44 11541519.57 8957700.249 11165690.21 10077920.92 12629723.74 10887413.27 9325279.916 10404892.13 10140479.62 11257261.77 10730149.86 11078311.15 7898217.343 7348865.041 10180650.67 10948473.76 10647521.92 11263133.38 10950918.43 10449115.67 11448372.39 10911459.03 11528459.79 10201116.08 10770615.77 10413610.71 11215519.8 11072510.46 10437882.95 10300715.56 11437944.67 10079665.15 9417428.905 9025596.895 6214167.057 5845308.438 4823249.819 6011306.977 7068035.528 5581614.436 7400425.33 8683494.196 11874167.18 9610199.321 9943365.957 9488983.116 10515588.8 10894399.79 0 0 9654613.765 10558002.08 12391340.24 12474377.45 10846393.92 10953748.99 9971208.251 11107176.36 10384377.64 8004944.315 8317845.659 12352346.58 10270976.29 10344134.22 8296775.002 10447321.67 11930827.39 12232317.18 11048359.32 9902274.998 9277918.058 10018887.26 10829389.16 10520705.98 11558814.39 11215015.52 12103229.05 10094439.88 9648266.364 7521530.205 7324893.484 5550529.596 9237087.284 C19003 Leptophos M+ACN+Na Unique NA 489.8758 65.3 4 489.9428_64 3502115.836 4933288.367 3433729.965 2707798.507 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2237792.24 2760718.106 4296031.705 3751098.92 3176004.264 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1999492.485 3007262.693 3794154.343 3476744.523 2659047.258 2507484.512 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3956990.326 4235669.304 3119533.722 3682211.594 3090763.716 5176927.428 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2496203.328 2796797.26 3009646.754 4146221.704 - - - - - 489.9428 64 4 490.0479_26.2 0 0 0 0 0 0 0 1205008.962 0 0 0 3061853.506 0 0 0 0 0 0 0 0 4386262.822 0 0 0 0 910176.1065 0 2398692.832 0 8972794.857 3235435.799 0 0 0 0 4339455.902 0 0 0 0 2795826.606 0 0 881182.8216 0 0 0 0 0 0 0 0 0 0 3336356.179 0 0 0 0 0 0 0 0 0 0 0 0 0 1944107.804 0 0 0 0 0 0 0 0 0 0 0 0 0 4659723.162 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2500535.224 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3999051.845 0 0 0 0 0 0 0 0 0 6786523.452 0 4071152.269 3085924.231 1908201.536 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1403890.047 0 0 0 0 0 5821673.883 0 0 0 2433668.62 0 0 0 0 0 0 0 0 2977652.774 0 0 0 0 4374236.425 0 0 0 4925391.055 0 1218077.446 0 0 0 0 0 0 0 0 0 0 C17388;C17477 L-Galacturonic acid calcium salt;D-Galacturonic acid calcium salt M+ACN+Na;M+ACN+Na Multiple NA;NA 490.0479 26.2 4;4 490.0505_71.9 0 0 0 0 1360462.671 1322961.131 568165.7376 108538.3615 964192.1118 803912.2614 621748.2788 1953308.62 1893392.189 683056.0887 822469.4444 729136.3517 897644.7671 322596.8774 909712.8317 79681.51667 1054549.906 752868.5901 1052421.793 1944383.918 1731464.536 1864469.969 1332239.872 1610851.354 957516.1231 2413050.925 1497465.22 1806142.234 1753678.228 931842.3433 664164.2705 2309382.348 3001050.782 1330684.908 372647.0909 1951270.659 947745.1312 2043188.79 816545.1163 1018709.602 2140096.6 1953097.272 0 0 0 0 0 0 616035.0082 679101.4844 1000558.02 454079.0521 570697.1887 707850.2061 1093398.116 1609165.954 790525.1843 1128471.371 2782934.608 1081545.368 581753.6187 559869.7095 425151.2886 1441492.722 1507209.387 1846793.109 527960.2055 2697355.257 553368.5465 499003.6841 2737071.352 759448.7346 938252.2394 586165.6522 862020.9082 2261689.021 924491.4444 877887.9019 1584392.515 2836119.093 288198.6496 1887781.235 1319676.067 934439.1144 600523.1294 1638792.629 551442.3172 1378086.716 1697718.325 1692806.83 0 0 0 0 0 0 652406.9181 666466.6054 1235873.539 1004764.847 1549228.915 0 1145821.28 533554.6892 645393.0564 4267797.394 1845184.354 527458.2882 2540636.95 960871.7843 1114236.211 680939.7154 980605.7052 1405044.824 859078.1402 998807.4593 529351.4081 496496.5197 655394.3566 1142537.118 1804421.664 1314780.877 800398.6593 1038917.599 1984400.438 1629645.804 1533155.187 937812.6909 2188712.346 590049.1515 1645787.983 765754.685 715301.742 645174.2832 548648.3855 664660.9344 1552998.871 1506021.574 0 0 0 0 0 0 285771.1753 327584.2105 885509.9753 82521.63849 421522.7385 596725.0843 1537306.924 960628.6489 1066422.936 0 880773.0433 1897019.525 1598469.747 1691766.903 1679998.932 929288.0135 823793.1673 2372629.622 445526.4809 145410.5536 146257.9661 1813886.91 1367630.799 779712.0809 181938.6847 1889926.353 1898794.922 2345552.506 1743370.881 601147.744 1114380.914 1485327.343 1253339.537 1587394.057 1069171.214 1582756.538 2601603.782 1643727.35 1560741.85 0 0 0 0 C17388;C17477 L-Galacturonic acid calcium salt;D-Galacturonic acid calcium salt M+ACN+Na;M+ACN+Na Multiple NA;NA 490.0505 71.9 4;4 490.2255_93.5 0 0 0 0 0 0 0 0 1389822.735 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3505547.928 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342753.3293 2156278.002 0 0 0 0 0 0 0 0 0 0 0 0 0 1584688.552 0 1764116.163 0 0 0 0 0 0 0 675437.1181 39103.06026 0 0 0 0 0 0 0 0 0 492145.5083 0 0 0 0 0 7265960.137 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379817.3444 394101.275 0 430344.857 463456.1096 5266613.505 0 0 1074490.239 0 616708.5794 0 0 0 364168.3122 0 407575.6879 410332.2167 0 0 0 0 0 0 0 1651201.506 0 0 0 0 172735.8408 0 0 0 0 0 0 921149.2441 0 0 0 222099.3967 0 0 0 0 0 901678.0451 1537250.051 0 778784.0215 152453.9462 215662.1757 639053.5596 0 0 2425447.467 879089.3867 164047.2659 6420078.905 38997.83305 253780.4904 220119.5143 0 0 0 0 C17376 OA-6129 E M+H Unique NA 490.2255 93.5 3 490.2904_42.9 5825984.74 3257434.664 3889837.776 3603785.812 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2872712.211 0 0 6700084.795 6956594.833 8349183.483 3760106.288 6349261.972 6284258.738 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6829855.303 6282954.074 6773063.402 6234036.861 6877585.845 6312749.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6016967.862 5855781.689 5455189.278 4822856.084 6280049.719 6001981.814 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4888888.429 4834061.339 4474893.981 10990571.67 C08007 Buprenorphine M+Na Unique InChIKey=RMRJXGBAOAMLHD-IHFGGWKQSA-N 490.2904 42.9 2 490.322_36.9 0 0 0 0 0 0 2890576.051 2382568.438 2872223.536 2381796.347 6392302.116 4961363.375 1811950.084 2268922.545 3108378.791 3584271.509 1201231.489 2257211.366 2958166.027 2584889.185 2071514.845 2100270.836 1216312.496 9373631.44 0 0 5459107.922 5388390.702 3046926.669 0 3772564.16 3666863.773 2123482.74 1632130.52 2579898.704 0 4647446.328 3928195.059 3723170.546 1382051.271 4277647.593 6006669.882 6502530.307 2663705.815 0 0 0 0 0 0 0 0 2065478.47 0 1297769.566 3166616.383 1450346.292 2077517.389 0 4934668.389 2384657.404 3207215.006 2034945.245 1587672.126 5622653.235 1718236.691 3698313.644 3691735.817 3083985.799 2742563.012 5548387.08 4676773.4 1817944.182 1053243.812 6162171.844 1833469.512 3045179.285 5938585.13 3907381.496 7711733.807 2559327.143 4285508.315 5819912.701 6043473.334 1384975.476 6746860.635 4824444.141 5454645.074 1117825.219 3910284.979 1851583.314 5345816.491 740252.7832 1582123.95 0 0 0 0 0 0 0 2317838.961 4535223.07 4054503.199 8322093.267 1829221.856 7737190.018 4595582.534 6280428.342 6193393.043 2424669.806 1157414.64 4173430.397 4791754.615 2416095.071 3963890.694 3347973.864 5100935.311 3233687.724 4434880.95 657330.7384 304140.9436 2241715.951 2111036.362 3971422.424 3369322.106 3460369.602 1493611.311 4674291.862 1658995.646 4383940.491 4115487.007 5304597.777 2645175.999 3950985.161 3083917.19 4918349.043 1421795.82 0 3226746.983 1358033.562 648224.0779 0 0 0 0 0 0 1430949.134 1294218.656 4363166.204 3074125.996 1381164.606 6817412.244 4907161.971 2767186.802 0 0 2711062.224 4165191.118 4270146.18 4008640.911 0 0 2001891.867 3127586.274 6068602.843 2527468.821 1051717.017 3609760.876 3903099.381 2104438.28 1452237.097 4980761.644 2707225.402 5871256.764 2157957.618 5529200.525 4050965.111 4762278.348 988516.8263 4761565.914 4696763.261 3146819.947 6748667.453 741125.6133 340718.2833 0 0 0 0 C11999;C20739 Pikromycin;Neopikromycin M+H-2H2O;M+H-2H2O Multiple NA;NA 490.322 36.9 4;4 490.3429_26.4 249141.6937 0 0 0 271166.2725 284745.8826 1915253.743 3014913.57 3545063.564 2224227.23 3535830.932 4509516.288 4907591.192 3561914.048 4370003.835 3411880.682 2843248.136 2462494.046 4792153.478 3673640.071 3426802.317 3626130.23 930261.5199 4539901.649 471616.2673 325079.3099 3312197.465 6368083.19 1317387.43 6416269.791 4917324.598 3219503.958 0 3268149.55 3867580.936 3740926.755 3399810.849 1202074.598 2393762.511 2984122.806 3847332.21 2679071.323 2951119.566 3031324.479 770746.3782 714821.2359 0 0 0 0 0 0 29468.82853 0 4655180.901 1633324.189 490172.7852 3489179.161 3800594.013 2603740.358 2882157.387 2879405.177 4614072.77 3084502.829 3575278.187 4086123.377 3613689.888 1482427.169 4437059.867 2169849.128 6792891.851 3807241.92 394616.2461 579188.9349 4019935.332 4177148.409 3144331.162 3978183.105 3167431.699 4978345.495 3819464.578 2881338.07 5190618.537 4136978.43 3979887.422 2885000.946 2716827.533 3208559.637 3426403.792 2064416.726 2990726.799 2832599.821 1124292.248 1044399.742 0 0 0 0 0 0 498810.0403 316441.1153 3593992.093 4044884.09 3701722.548 2768048.192 4322669.195 6626732.356 5340001.797 2879833.042 4191963.582 2541628.32 3360196.905 3904418.156 4531479.331 2600138.147 3221154.383 4138137.429 3796348.316 2297973.451 0 0 2471106.391 3209379.33 3531659.71 3212689.459 3580913.829 3209595.168 3940514.746 3002005.258 2231665.564 3642121.997 5511718.768 4678964.821 3291295.247 1549409.901 4072653.446 2748585.23 4005073.233 3636394.488 1245583.256 970343.1727 0 0 0 0 0 0 680314.1218 662719.5799 3538446.964 2496365.925 1819954.315 2182974.703 3202770.908 2165445.891 7856767.771 7345382.503 3696506.393 2656349.132 2761542.984 2566549.981 0 2231138.241 4663128.231 3602584.74 4525217.845 1003299.62 931650.2153 3614325.716 2910283.641 4153556.958 3056336.938 2663629.169 2372092.603 5033788.91 3105245.038 6420987.006 3993057.984 3790697.677 4449771.23 4085693.016 2867452.308 2405072.615 1800021.759 1147844.774 934705.3807 0 0 0 0 - - - - - 490.3429 26.4 4 490.3515_25.7 800562.5228 1225203.276 911408.2652 593706.1702 0 0 1100390.742 1133497.177 536518.0475 988055.323 1503961.106 1189464.524 1769757.71 2028280.347 3104922.449 973296.6768 860605.3726 0 1781174.818 1260549.4 1194916.025 887647.5183 0 1703336.379 0 0 576351.9496 1430759.817 3174378.475 0 2395833.909 1320245.964 0 881274.5859 1628980.901 0 965284.6947 1165372.337 1047605.063 761969.9432 1029640.304 754795.2577 1037036.649 915714.5762 0 0 0 855211.3108 0 0 360543.115 648917.555 0 0 2728667.176 1827697.294 0 1719218.564 1588701.463 1233724.998 1124269.973 1418830.209 1321530.117 383214.7375 874140.5451 1881041.707 888913.2475 1203291.863 1230256.368 1410002.127 2640311.858 1588871.749 0 0 1264462.216 1257065.032 1475713.951 0 1162973.579 788180.0657 1307800.798 1661987.978 1633952.723 286618.0263 2114960.883 1439805.242 981155.879 1075745.266 1559357.512 1464110.167 632034.7109 1123090.514 0 0 90261.38701 1408957.984 0 0 145707.3696 786467.5035 0 0 773410.9641 1592851.487 0 753646.7219 986276.1812 1450043.854 3464156.765 1113280.32 2004137.798 827562.1987 1965661.408 2004330.612 1794003.737 593723.9438 1525715.615 2667322.556 1257589.677 1647619.211 0 0 1894386.161 1180064.903 1512996.984 501473.4022 538915.7551 1365687.725 1582916.246 1015337.251 1611135.447 1393786.659 746221.7703 1950711.551 1382551.535 987390.5044 777882.9272 599938.1653 1117126.927 1501114.095 0 0 0 0 0 0 1363939.889 1049649.379 0 0 1253555.019 1222703.117 1103222.163 1038102.755 1715237.945 644271.1303 0 0 2294876.479 2325882.666 2189252.271 1572863.621 0 674435.5081 778593.4839 920591.4551 2018144.437 0 0 1672267.87 1724640.347 1491218.849 750928.5314 1105339.341 719912.2896 2290832.812 830368.9281 1816643.745 1383890.565 1981726.816 1528819.095 1146178.543 1213334.346 1501569.846 1132590.67 0 0 0 0 0 0 C08890;C08896;C16495 Convallagenin A;Digitogenin;2-Deoxyecdysone M+ACN+H;M+ACN+H;M+ACN+H Multiple NA;NA;NA 490.3515 25.7 2;2;2 490.3741_16.4 0 1033447.962 73927.06396 0 130320.143 250841.1347 265500.1644 247970.8159 98834.0072 790610.3065 1064197.39 393988.2898 0 1605168.215 0 221771.5743 304035.7797 66822.61134 1075887.528 599168.0041 361429.0587 0 108766.9026 1319686.782 88596.43341 189321.9448 383173.4124 0 144556.6209 0 0 0 241554.9916 112038.7489 0 0 1340368.381 54790.91597 0 0 0 638833.4111 0 0 561864.7164 148422.3145 0 0 0 0 0 0 391978.9313 431836.9564 655140.4753 307558.0938 261886.7914 0 26444.59635 0 0 0 0 0 0 1602601.199 0 20652.83868 0 284865.6397 0 0 48708.26027 68562.64091 768942.0233 0 0 37946.38287 0 0 1552692.589 22917.89462 0 0 126780.1189 0 52805.69016 0 1274664.869 1392993.095 46237.39421 0 157198.8084 59039.05819 0 0 0 0 0 0 272430.6347 152800.1694 0 324145.8762 0 318631.8262 0 1230598.368 0 0 0 178276.7088 0 1955204.394 0 0 0 0 600956.2891 0 254873.6094 300405.6721 35582.77191 23538.90215 1308055.832 0 0 0 0 571734.6863 0 452487.986 0 0 0 0 137044.633 0 0 0 588458.1334 441188.8351 0 0 0 0 0 0 178551.7101 307630.9817 849875.3184 0 182384.5905 1239264.055 741710.3392 128716.4532 0 0 0 306221.1658 0 610956.083 110876.4997 0 0 32394.23475 1730892.275 331049.5212 185047.4367 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145762.0165 317779.6478 204883.0602 0 0 0 0 C09869 Lucidine B;Serratanine M+Na Unique NA 490.3741 16.4 4 490.3892_10.3 6198063.562 79615064.43 119643918.2 119309829.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 815558.6975 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 115775624.8 115444027.2 72468108.13 195519509.7 26128146.23 24797586.55 3867425.417 3240195.217 3311932.244 3288847.744 3800811.288 4863600.849 4335208.426 3108344.374 3187284.45 3106807.361 3106469.397 2770441.793 2919888.393 2948875.558 2920996.114 2862119.772 2929324.399 2877898.816 2948522.402 2898803.26 2897309.498 2780892.586 2909419.549 2911869.655 2960925.38 2913334.642 2875418.149 2928849.892 2948505.603 2908486.797 2827632.962 2809539.284 2883235.288 2939791.456 2857701.755 2838210.826 2883380.232 2866540.65 2920266.927 2929040.41 2873011.115 2767629.417 27465260.02 28973359.32 249164579.1 86928194.72 122243091.6 121238837.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128095558 134817372.9 87555297.54 82760069.99 131073878.2 130189106.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 119585676.7 122927179.5 90848224.43 11188249.5 C08808;C08942;C15791;C15793;C16912;C16939;C17067;C17070;C17460 Gratiogenin;Echinocystic acid;Teasterone;Typhasterol;Alphitolic acid;2alpha-Hydroxybetulinic acid;Crataegolic acid;Masilinic acid;Siaresinol;Siaresinolic acid;Sumaresinol;Sumaresinolic acid;Alisol B M+NH4;M+NH4;M+ACN+H;M+ACN+H;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4 Multiple NA;NA;NA;InChIKey=SBSXXCCMIWEPEE-UHFFFAOYNA-N;NA;InChIKey=MDZKJHQSJHYOHJ-LLICELPBSA-N;NA;NA;NA 490.3892 10.3 4;4;4;4;4;4;4;4;4 490.3893_228.7 280718.5111 1185547.867 4467104.578 2503098.477 616607.4814 552817.4496 0 1250585.105 386508.6649 1636908.653 1426533.445 665719.1456 1468068.536 1881936.398 767064.741 795116.193 2416215.949 750211.3857 726171.6102 846369.6581 1221037.13 271690.0094 1754362.557 1276213.704 477748.0133 344324.5629 792798.0866 1201005.92 1097612.069 721357.0177 1542101.088 1019697.477 400088.1305 645508.3111 1256743.767 913804.8582 909389.9607 430558.2866 589215.4121 583957.7742 1154440.522 891807.5302 574354.3091 1226582.664 645221.659 326940.8391 2275718.292 2004930.444 1529126.247 882161.036 1353885.299 1508303.714 522799.9096 542199.2777 1679049.147 1747672.448 788305.2874 0 906129.0473 1276524.474 1303666.632 506747.6223 1084466.131 649577.482 1152315.057 1578280.553 1074169.079 171745.4072 709299.9045 1530387.165 1105369.698 1270526.364 1120013.596 444325.7866 1242527.197 619715.7917 1641663.83 1047747.884 1052580.48 471621.7169 803456.4928 602771.0453 925567.2179 888351.7223 1011284.966 904784.8496 1650991.776 1270112.47 615437.9283 719552.8844 972741.0814 653722.6502 932476.9494 842234.3906 2679606.192 4274448.287 2712425.021 1095342.708 2207113.99 3396787.434 890042.6953 637281.3992 1307762.63 936300.4828 1207815.398 1066609.651 798272.5486 1704427.042 1598859.306 948244.9348 899806.4237 862629.2857 699982.858 881574.2272 1390200.466 1224914.745 1544881.747 1235095.561 1449279.37 901997.7064 973988.4844 607226.1815 699938.1072 848114.1745 851711.589 870077.0323 771726.7521 0 721244.0327 742569.5682 787955.9713 985675.4933 724097.0245 572289.0996 689682.6224 0 1165249.052 720094.3384 665901.5731 613629.0715 357195.9438 522810.2572 1434945.273 4971272.352 1393152.513 994199.6044 2056710.676 2983958.666 4278198.549 1866492.319 1115742.812 1786395.323 1215535.054 1630371.713 720152.022 806254.6391 1207603.286 1378792.51 794813.4586 1381698.803 837783.0622 908091.9977 359736.7495 427530.9206 354706.9087 744237.8151 1285283.905 293336.8632 1256435.839 1313024.589 908564.7635 902272.5508 693300.7365 609977.9571 610521.8248 805884.7841 287877.6039 767700.2184 526464.0132 788106.7962 536230.5551 769644.9197 517171.1726 599601.747 552134.6318 558874.6621 519683.4423 2076393.136 2280506.94 1392152.976 1041623.372 C08808;C08942;C15791;C15793;C16912;C16939;C17067;C17070;C17460 Gratiogenin;Echinocystic acid;Teasterone;Typhasterol;Alphitolic acid;2alpha-Hydroxybetulinic acid;Crataegolic acid;Masilinic acid;Siaresinol;Siaresinolic acid;Sumaresinol;Sumaresinolic acid;Alisol B M+NH4;M+NH4;M+ACN+H;M+ACN+H;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4 Multiple NA;NA;NA;InChIKey=SBSXXCCMIWEPEE-UHFFFAOYNA-N;NA;InChIKey=MDZKJHQSJHYOHJ-LLICELPBSA-N;NA;NA;NA 490.3893 228.7 4;4;4;4;4;4;4;4;4 490.5468_51.3 0 21408034.89 13506832.27 13552536.23 0 0 0 1927561.228 1553864.688 0 2352433.573 0 2214330.592 0 1414264.115 2660138.511 2399070.521 1120943.232 1127814.237 0 0 2242713.424 0 0 0 0 0 1398276.099 0 0 1489098.424 0 1013728.158 0 2182921.599 0 0 0 1287135.798 1628717.429 0 4515998.811 2311580.659 1971941.803 0 943654.1452 12611191.62 12294927.49 19986834.02 18547763.52 12877279.1 12550680.17 414863.267 0 0 0 1682593.346 0 0 0 0 0 1204619.816 0 0 4894276.781 0 1391352.114 0 5006215.786 0 0 245328.9066 0 0 0 0 2251852.246 0 474355.9821 0 0 0 0 0 0 0 564677.0249 0 0 0 723577.7101 0 0 11236982.49 11044911.04 15728695.81 14896067.61 11499322.72 11122064.79 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5368997.128 0 0 0 709928.0331 0 0 0 0 0 0 0 0 0 0 0 0 0 9908270.744 10161237.12 15381295.27 14007925.55 11432958.22 11289543.55 0 0 0 0 0 0 0 0 0 0 0 0 0 725308.5506 0 0 0 549680.6495 0 0 0 0 0 0 0 0 663298.6033 0 523032.8986 0 0 0 0 0 0 413711.3321 0 0 0 11339964.19 11703131.1 15863055.91 1559339.213 - - - - - 490.5468 51.3 4 490.652_55.6 145613337.3 112246487.8 115977283.7 117448018.8 249489207.2 246636206 187900939 219790780.9 232662655.2 266418807.5 257729257.7 245399469.4 218333791.8 245949456.6 215895623.5 270492850 228027053.3 199800267.3 260441749.6 218294261.9 219244294 299082599.9 156310373.9 226889907.1 251622276.2 247272846.4 204555231.9 208654980.3 266260521.1 255265878.9 235694778.8 235891700 223170569.8 254466217.9 242540583.5 221929552.7 218346099.1 238693213.4 196181985.8 226816592.4 241910851.8 276521518.3 290046149.6 266605610.2 228894202.1 247133156 107379633.4 104807306.3 101206930.7 74226667.04 121566348.4 120752014.9 180162315 176738184 253321837.9 226026450.4 224155780.2 227796908.8 243491499.3 237772261.6 238647108.4 249792063.3 298969885.4 228598152.4 235081784.2 204544337.3 215786559.5 224753477 228004818.3 232653340.2 233286813.1 251076786.3 157645907.3 161070414.8 239612433 280397261.8 256883957.1 214165452.8 237498078.7 239396470.7 240489481.7 252595862.5 249136248.9 258910293.1 252331175 253039199.4 240497990.3 248157371.6 233764004.7 269019866.2 222031068.1 235186265.3 221959687.6 213984622.5 102700271.6 103484400.6 92566258.19 95380905.77 121436981.9 116529216.1 155097505.8 152693460.1 252512057.8 230232864 232637935 237910479.3 232516415.8 278200457.8 275407423.5 204213762.6 240181828.3 205562683.7 283829691.4 239410478.1 216395075.8 232591189.2 228859013.9 239114309.8 232022898.9 241612968.7 152124281.2 153456489.2 238595172.1 236511811.7 236334387.7 240553014.3 236409194 252374136 296926339.6 246125944.9 267600223.8 229580597.1 256678393.5 227406253.2 275609699.3 229304847.6 226768120.1 229141103.9 267745126.5 244237320.4 199846773.8 200112403 111242834.7 109900480.2 102851824.8 110662865 135396278.8 131594366.4 158571297.6 161761116 254767392.9 201536918 196773496.2 204030820.3 236210327.6 236869719 243825330.2 239126628.1 205317934.5 228378786.4 273570803.7 290775960.3 246591836 236015223.8 237974600.8 231804665.4 232481285 159115625.6 157888746 271862209.1 243478899.8 239203756.8 175623877.1 228784080.5 270752917.3 316781881.5 241657317.2 208271994.9 351717352.3 238360909.2 231218905.5 237834093 250492350.4 234615209 261300815.3 205390096.7 206005751.7 127544594.6 123073777.9 112996971.4 202036470.8 - - - - - 490.652 55.6 4 490.8597_43.5 0 0 0 2629798.425 0 0 5090506.006 9016770.17 10023596.92 7431059.636 7244614.908 9386057.882 13673852.01 9759887.711 10586413.85 8818186.939 8051740.525 8293302.797 13297197.5 8908543.236 6824691.943 7561391.796 345136.8215 14827607.79 2900978.556 0 7060408.901 16519929.68 10101325.45 4808518.056 15115349.86 6313847.424 0 13791407.32 7289155.2 3014958.806 8501271.323 9494597.843 6444893.918 18216651.08 10980167.42 6210727.54 7714172.281 12128179.75 0 0 0 0 2424851.185 0 3792019.346 3991345.531 0 0 15344170.85 6058070.295 0 10217637.37 10481126.13 8438029.698 8959933.368 6921506.948 11210608.11 5222465.028 8115081.77 14294824.65 8301352.22 6566115.313 10090968.36 5731257.005 19333238.2 10444053.19 0 0 6293200.636 9148873.697 9433981.767 7420526.426 9066565.911 9696753.068 9158983.239 9706358.13 13302104.63 12491458.3 10557831.72 19134879.33 8329586.582 8130350.188 7599663.025 8263970.86 7317987.844 9821200.283 0 0 0 2569213.998 3789183.764 2860546.434 2147224.933 2260821.447 0 0 9120190.936 12815614.76 5893508.011 5455201.108 11830873.23 18565742.96 18536926.62 14584222.16 9501761.66 5541309.023 9661839.621 10559425.83 10643498.39 10352715.52 8327583.643 12057692.47 10119875.06 9516727.704 181364.1879 0 10463664.81 12052021.59 10113878.61 8042956.391 9275163.324 7023613.729 9051166.315 9770369.526 7885915.291 9687100.021 16119763.57 13428826.32 6734770.136 7868705.198 8264402.925 9010484.853 9052491.413 10327931.93 638356.3577 590120.3857 2528992.788 2458339.284 0 0 0 3893116.561 1628997.604 1794713.395 10036516.52 7167627.14 6269608.316 6667857.2 9818632.101 6146491.76 8746103.467 0 12318426.74 7310905.034 8386014.416 7905667.395 2188303.902 12925854.67 12374119.61 10089681.35 12504990.44 1796499.582 1807645.49 10400822.98 9017343.479 15462689.9 9326522.486 11512605.33 7883347.222 19781924.35 8329420.425 20187441.01 6980959.459 12071796.63 10584978.66 13658644.2 8853385.088 7839677.879 6019119.119 2623006.778 2518617.971 2868057.213 3480129.345 4010480.57 2059690.726 C14382;C14726;C15213 4-Hydroxy-2234556-heptachlorobiphenyl;2234556-Heptachloro-4-biphenylol;4-Hydroxy-PCB 187;2233455-Heptachloro-4-biphenylol;2234455-Heptachloro-3-biphenylol M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple NA;NA;NA 490.8597 43.5 4;4;4 490.8692_64.8 36443599.91 28704350.85 30248840.8 28333785.55 52630436.62 53713210.54 48332857.28 50480595.5 51925935.9 59426692.31 56158984.2 56739493.02 50026297.4 53430166.45 48301895.79 59265208.9 49783882.47 47234212.76 55586291.19 50761503.62 49290939.69 65686097.15 38334496.06 53630390.06 51155875.9 50458325.04 49620059.67 47591158.76 57917437.33 47793934.46 53737231.76 52455004.95 50356533.12 56203007.9 56997117.26 49510406.18 48684883.04 52767861.09 48843724.69 51268791.3 56463509.47 60136630.79 59982610.13 60772271.64 50334697.03 51594709.64 28739106.63 27899156.97 25506318.47 27831801.77 29649201.33 30329590.04 43582944.34 42957806.79 58735982.36 53365485.79 52905579.58 55464624 56960521.83 52559384.51 56488292.48 56773599.46 67008351.59 48723257.4 53640333.16 49536212.87 48480094.16 51495686.17 51786996.37 50360421.15 51645336.7 54497050.88 37750951.24 38337501.61 51667479.6 58154177.99 54226543.64 46719734.39 52787397.06 53671359.98 54373793.87 55919463.22 52200037.44 55961316.64 55039858.61 52116043.48 52860973.13 53918026.99 52209231.29 56938567.95 51022712.49 51568988.7 45235652.89 44106454.56 26755611.25 27602884.04 25305844.57 26377410.16 31477399.41 28685213.22 38808708.13 37473172.3 58850884.94 52454410.91 52694357.41 55722603.39 53858163.62 55505783.53 58786640.65 43749711.3 54033384.42 46775435.58 61263479.82 53544464.54 48179895.51 52083234.99 52108426.47 55388401.77 53971323.49 56531413.36 37742488.35 38607908.41 53390646.7 53620572.98 53344563.83 53526589.24 53667073.8 53229829.99 59971473.25 51698730.01 57934800.02 51708068.25 52597133.87 49119587.78 56822499.12 51193214.96 50217209.34 52589438.32 57593883.54 51703928.4 44461214.99 44063322.02 29596952.83 27726658.99 25939332.91 29586847.02 29460757.27 30361121.86 41011070.02 39635446.63 57433938.24 48285330.55 47042551.75 49618792.36 53067194.29 54444712.67 53743045.14 49824285.63 48426387.99 51212842.4 61343958.07 62150937.9 54274908.31 54472394.93 52728032.56 52804274.73 51255725.38 39899549.47 39723991.91 56495796.8 53869690.5 53705752.46 43196703.04 52129374.44 58323299.35 57585271.93 55836314.76 47280304.94 44183814.54 51831087.9 54151732.33 51984367.01 56411163.69 53854998.83 56640870.81 46262119.38 47468214.1 34726092.02 34638900.35 30403239.47 43126151.69 C15648 Octachlorocamphene M+2ACN+H Unique NA 490.8692 64.8 4 490.9727_70.9 0 0 0 0 1681554.951 1714579.841 196701.0156 215391.3827 434878.6148 683031.7874 697920.2991 396484.5996 397909.0479 529541.331 254534.1037 629280.8758 354005.5249 249239.9375 383101.0397 413164.3722 670499.836 1063406.494 708441.2124 756062.7606 1726858.749 1883044.635 303523.9915 565934.0662 602348.9787 899373.0579 521733.8109 548710.5061 571150.39 728710.1601 559916.9199 543345.8161 819986.6236 656555.4122 346366.1087 652483.2155 433922.3294 972528.7785 754631.2156 803864.3884 1905512.019 2036354.79 0 0 0 0 0 0 830885.5858 987794.9254 511520.2652 0 432773.8847 302105.0631 408446.8132 331541.4687 0 444992.892 1413216.492 449612.421 617548.8399 0 0 677535.2207 0 399268.0109 395254.4023 1014860.664 610315.0345 646003.5665 472481.1975 704636.3888 396649.8554 235198.8281 285495.1369 728199.2712 398876.9944 604000.3247 851770.8328 1283508.402 580959.3148 599847.0674 594185.0862 372700.0942 679490.3032 1462803.954 582564.2411 602926.0638 2303775.989 2199873.179 0 0 0 0 0 0 543662.0007 568121.323 443517.285 0 326064.6109 540108.6746 407262.1057 503873.8416 745731.8629 949061.6915 456548.4917 458133.4972 1656588.546 786640.5781 327165.8255 427526.0617 294920.1323 723711.0878 644239.2646 450877.6385 468654.8189 443304.2763 609451.5341 437070.7587 712179.7334 801269.3498 498500.1456 1512860.45 1192310.549 374715.4876 1281053.273 459959.6446 497108.0536 218662.027 1110867.893 547538.3564 363756.5939 615373.0744 847573.1122 1042529.791 2086930.848 2031342.621 0 0 0 0 0 0 180112.7813 106575.7131 804320.4572 0 128835.5682 151016.5901 764088.5198 737358.4494 790447.5112 1021345.129 324069.2543 339960.1413 786053.689 980224.6291 1142417.088 1612232.283 703059.6454 887280.7152 368129.4798 142744.7398 118749.4291 1202692.542 971286.8264 1138829.428 167581.3129 783343.7055 1319517.647 1192007.647 1224179.457 344731.0487 490568.4432 915967.3494 1053923.493 547373.1744 600456.793 1133171.836 935568.2748 1332279.233 1145002.064 0 0 0 0 C00081;C01348 ITP;Inosine 5-triphosphate;Inosine triphosphate;Inosine tripolyphosphate;dXTP M+H-H2O;M+H-H2O Multiple InChIKey=HAEJPQIATWHALX-KQYNXXCUSA-N;NA 490.9727 70.9 4;4 490.9825_77.6 1327264.004 794216.3112 440391.7553 747043.1263 0 0 0 0 0 1344528.971 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1049326.7 0 0 0 754296.6569 0 507565.7864 0 796403.5921 942375.0637 1391235.943 800674.6415 656544.1317 788906.3765 347756.6143 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1000187.71 340322.0729 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1088442.647 0 931965.5147 843818.6796 834379.1819 922374.5984 795286.2319 808672.3145 181364.6857 156629.8157 0 0 0 0 0 486538.0464 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2377316.605 0 438156.1252 0 0 0 0 0 783589.4214 0 0 0 0 0 0 0 0 316333.432 899293.9224 658922.2398 1130386.826 753658.4804 872339.0439 741100.5479 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 818368.0445 489967.2751 933541.1519 0 C08075 Oxiconazole nitrate M+H Unique InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N 490.9825 77.6 3 491.1143_106.9 0 3968317.746 3095726.6 2192364.156 0 0 0 0 0 0 0 1791482.267 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 865663.5358 0 716178.5633 0 0 0 1776463.922 1668682.885 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333591.1146 591183.1299 410651.2486 0 0 0 0 0 0 168028.167 0 0 0 0 0 1148772.365 0 0 0 3304836.37 236753.6105 0 1765311.196 0 0 0 0 0 0 0 0 771235.2433 2998433.141 0 567400.4978 7734654.841 2896124.226 3810745.448 75374.31588 857683.3789 0 3574705.961 14733.8189 0 140610.2913 683241.5432 978422.2196 1337162.646 1343764.509 33561.42519 0 0 0 0 0 0 0 584513.1346 0 0 0 501140.0436 1863840.662 243355.0465 1848440.007 0 953759.1176 2911332.284 6188578.531 3937022.555 1237703.86 550628.1081 1605400.541 0 0 0 3696319.588 2455500.455 515467.5749 0 1727077.989 3810844.713 7528374.345 2147421.171 63242.78853 5287846.843 668425.8206 1873388.765 1366194.764 97074.32421 0 2100947.615 1089486.717 643285.9842 0 0 0 0 C11175;C13980;C17250 S-(24-Dinitrophenyl)glutathione;Hetacillin potassium;Glucolesquerellin;6-Methylthiohexyl glucosinolate M+NH4;M+ACN+Na;M+ACN+H Multiple NA;NA;NA 491.1143 106.9 4;4;4 491.1446_82 670258.1502 0 0 0 0 0 0 0 639650.4248 0 610279.6311 1097567.815 2230624.855 438801.3039 0 1458675.686 339193.2686 0 0 0 22586.80632 476283.5318 423507.3136 0 567189.3621 0 566641.5756 0 952953.5683 0 257728.0631 0 770998.6271 801684.8074 450802.6341 0 1385019.977 1112838.391 0 716238.845 1110527.378 1139909.006 171952.2056 342030.9252 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 600821.4788 0 0 841632.8399 0 0 0 0 203666.0942 0 186334.4436 0 0 0 0 169494.8437 0 0 0 0 0 538538.3804 0 600443.0381 582989.5406 0 2085794.41 1007845.539 0 0 308895.1379 0 0 0 0 0 0 0 0 0 0 0 0 192973.8109 0 917581.4296 0 0 0 0 163468.5201 638310.5603 0 0 0 557807.7649 0 0 0 0 984364.1028 0 0 261311.3923 228254.5916 777190.6528 0 184834.1857 0 1713452.203 2147393.096 0 0 531529.8576 0 1311106.957 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1163876.838 0 710241.0256 104427.7245 0 0 0 0 546381.2599 0 0 0 0 0 710153.9711 0 37027.58915 1390721.303 560680.5833 0 0 1593689.707 0 658938.8491 0 0 0 384595.0645 0 0 0 0 0 638477.0968 C08604;C08647;C10694;C12370;C12378;C16298 Chrysanthemin;Cyanidin 3-O-glucoside;Cyanidin 3-O-beta-D-glucoside;Cyanidin 3-O-galactoside;Cyanidin 3-O-beta-D-galactoside;Haplopine;Heliparvifoline;Tetracenomycin E;Tetracenomycin B2;8-Demethyltetracenomycin A2;Cyanidin 5-O-glucoside M+ACN+H;M+ACN+H;2M+H;M+2ACN+H;M+2ACN+H;M+ACN+H Multiple InChIKey=RKWHWFONKJEUEF-VAUQHIPYNA-O;InChIKey=RKWHWFONKJEUEF-WVXKDWSHSA-O;NA;NA;NA;NA 491.1446 82 4;4;4;4;4;4 491.168_92.9 0 1350378.101 2358167.214 2448865.569 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1373068.103 1167757.224 807608.6937 444255.4431 916543.3141 1016137.246 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 601951.1029 796624.6013 619497.4919 437298.1749 723073.0805 832155.8358 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 404745.5952 362220.7738 487217.9912 695284.1143 881148.3616 946160.0032 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 477738.2401 664585.9283 528586.6312 0 C01870;C07743;C08335;C09011;C10426;C10894;C11133;C11273;C16635;C17917 Vicianin;(R)-Vicianin;Moricizine;Lucumin;Benzeneacetonitrilealpha-((6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy)-(R)-;Mandelonitrile primeveroside;Khellol glucoside;Khelloside;1-Acetoxychavicol acetate;Yangambin;Lirioresinol-B dimethyl ether;Estrone glucuronide;Estrone 3-glucuronide;Estrone beta-D-glucuronide;Acriflavine;5-Deoxy-5-fluorocytidine;Coixinden B M+ACN+Na;M+ACN+Na;M+ACN+Na;M+2ACN+H;2M+Na;M+2Na-H;M+2Na-H;M+Na;2M+H;2M+Na Multiple NA;InChIKey=FUBVWMNBEHXPSU-UHFFFAOYSA-N;InChIKey=YYYCJNDALLBNEG-UHFFFAOYNA-N;NA;InChIKey=JAMQIUWGGBSIKZ-ZDUSSCGKSA-N;NA;InChIKey=FJAZVHYPASAQKM-JBAURARKSA-N;NA;InChIKey=YSNABXSEHNLERR-FIVUIVLSNA-N;InChIKey=BIUULCNWWFDCPG-UHFFFAOYNA-N 491.168 92.9 4;4;4;4;4;4;4;4;4;4 491.3192_28 0 0 0 0 0 0 858876.3907 920476.5465 2537153.825 2178964.876 4851673.551 2900960.707 2829232.04 0 2776352.463 1512548.98 1572045.97 2209668.455 1780834.856 6667283.897 3456047.364 3953713.631 0 3671877.672 0 0 2058504.991 4773142.25 3095392.882 14827208.79 1615817.797 1673823.785 0 2488178.975 3125370.406 11956653.42 5166800.584 2679937.795 1685010.337 4947112.074 2058952.923 1488395.156 0 1257479.439 0 0 0 0 0 0 0 0 0 0 2978595.683 1797418.544 0 3290398.032 6814377.211 850074.5923 3444718.652 4854056.879 2157615.255 2121880.342 1377950.088 5197866.215 2582816.787 3632056.057 2073570.412 2112106.757 2799881.908 2304596.726 0 0 5711576.944 3874839.342 2553943.142 3068653.538 2298512.415 8142742.397 2894305.052 10396409.14 2511986.389 5785348.18 8252723.799 1229594.637 2287177.225 3481697.332 911369.8763 1224307.358 6224580.702 4728248.914 0 0 0 0 0 0 0 0 0 0 1861139.196 1543245.642 2234778.485 2386074.602 3232806.126 3666800.533 4226781.354 3580579.766 3014481.154 2866634.977 5035379.144 2207891.266 4295126.687 5216531.74 4651885.428 3828598.71 4677928.295 6782719.951 0 0 10743370.86 659486.1163 1888513.936 665721.2552 9137224.046 2140848.384 4990728.023 1138363.602 2942646.195 1925126.946 3813751.724 3737398.043 8579448.19 1420955.152 4035706.59 2492503.035 2117099.432 2616855.824 0 0 0 0 0 0 0 0 0 0 2993296.628 5234868.125 2051711.775 3318537.397 2340934.828 2574285.848 12703708.62 10143491.25 3367850.492 3467299.588 2369491.105 3510773.412 0 0 0 2186485.559 1973373.836 0 0 2737257.242 7691262.765 10962412.8 1372665.635 2888412.888 1574285.645 7375243.474 1465216.772 4388623.831 2947229.7 1250389.633 873032.6935 1690010.034 2333123.38 1809347.75 2121051.362 0 0 0 0 0 0 C00908 Gentamicin C1a M+ACN+H Unique NA 491.3192 28 4 491.3455_25.6 0 0 0 0 0 0 686144.5728 721994.0326 2475423.212 1255111.732 2335706.551 867946.1246 2617732.166 1694771.816 697694.5099 1167337.133 1178679.39 0 576295.0723 1165234.601 631646.1606 1167101.343 0 882435.6059 0 0 0 1641600.457 3157977.83 7881719.903 2352129.063 529362.2207 4105191.971 1612981.613 1331568.269 6101836.085 596900.5507 1594869.412 552371.8907 912051.1736 1660611.206 720191.0638 484241.2885 2854448.609 0 0 0 0 0 0 0 0 0 163646.0268 1262224.461 1089102.388 463255.8197 2242371.533 5466430.17 1599670.383 4072841.284 1919215.424 1061246.04 0 2295804.07 1703575.132 1712018.462 985095.8895 2190063.139 3147753.508 2327612.284 1428803.95 0 158782.3011 1277806.363 3977587.04 806315.5083 771778.4588 1253659.36 878342.5762 1333370.726 627883.4845 2229082.458 0 1923545.682 1475508.384 667444.2386 2436505.801 1459465.956 1254805.364 1616906.83 3137412.702 326360.2789 493243.3804 0 0 0 0 0 0 0 0 1384541.257 915578.8755 4966148.007 1187884.425 1965575.636 2175583.607 2013860.578 1210812.922 1032984.109 353404.7433 1889796.166 1135338.05 566058.8907 1987996.223 1151220.635 1429473.038 1944176.393 1502121.81 0 0 6219935.909 426045.4124 1760595.198 5329510.466 1716806.675 2292879.45 1179271.69 1579395.728 2583471.224 2042916.404 1714918.128 1343511.8 1857201.915 1848453.271 2143537.78 2340488.53 2710209.621 1540780.039 1732178.588 575473.0843 0 0 0 0 0 0 0 152481.7756 335515.0077 328738.2401 2619565.9 3157175.915 1495344.865 741228.7034 6902287.188 7655036.172 1843478.207 347402.0641 1888971.047 2533363.803 0 1247590.392 1546858.522 424139.8427 5840265.504 243234.6658 85396.30274 1030220.214 1333332.145 1395598.162 850536.4129 985213.8918 927482.0395 905394.1127 1860170.092 2449824.007 1955764.763 702043.6644 2101635.547 1217604.858 2770029.971 1504385.174 1729714.852 1804277.31 145219.5675 0 0 0 0 C00695;C01558;C02785;C02793;C04661;C05464;C05466;C16950;C17644;C17647;C17649;C17650;C17654;C17657;C17667;C17668;C17726;C17727;C17737 Cholic acid;Cholate;3alpha7alpha12alpha-Trihydroxy-5beta-cholanate;3alpha7alpha12alpha-Trihydroxy-5beta-cholanic acid;Bile salt;Bile acid;3-Hydroxy-vitamin K;3-Hydroxy-2-methyl-3-phytyl-23-dihydronaphthoquinone;3-Hydroxy-2-methyl-3-phytyl-23-dihydro-14-naphthoquinone;2-Hydroxy-vitamin K;2-Hydroxy-2-methyl-3-phytyl-23-dihydronaphthoquinone;3alpha7alpha12beta-Trihydroxy-5beta-cholanate;3alpha7alpha12beta-Trihydroxy-5beta-cholanic acid;Glycodeoxycholate;Glycodeoxycholic acid;3alpha12alpha-Dihydroxy-5beta-cholan-24-oylglycine;Glycochenodeoxycholate;Glycochenodeoxycholic acid;Chenodeoxyglycocholate;Dehydroeburicoic acid;Dehydrotrametenolic acid;Ursocholate;Ursocholic acid;3alpha7beta12alpha-Trihydroxy-5beta-cholan-24-oic acid;3alpha7beta12alpha-Trihydroxy-5beta-cholanic acid;7beta-Hydroxyisocholic acid;7-Epicholic acid;alpha-Muricholate;alpha-Muricholic acid;5beta-Cholanic acid-3alpha6beta7alpha-triol;3alpha6beta7alpha-Trihydroxy-5beta-cholan-24-oic acid;Hyocholate;Hyocholic acid;Iocholic acid;gamma-Muricholate;alpha-Hyocholic acid;3alpha6alpha7alpha-Trihydroxy-5beta-cholan-24-oic acid;6alpha-Hydroxychenodeoxycholic acid;Vulpecholate;Vulpecholic acid;1alpha3alpha7alpha-Trihydroxy-5beta-cholan-24-oic acid;beta-Phocaecholate;beta-Phocaecholic acid;(23R)-Hydroxychenodeoxycholate;Bitocholate;Bitocholic acid;Avicholate;Avicholic acid;Haemulcholate;Hemulcholic acid;3alpha7alpha22-Trihydroxy-5beta-cholan-24-oic acid;beta-Muricholate;beta-Muricholic acid;3alpha6beta7beta-Trihydroxy-5beta-cholan-24-oic acid;5beta-Cholanic acid-3alpha6beta7beta-triol;omega-Muricholate;omega-Muricholic acid;Allocholic acid;Allocholate;3alpha7alpha12alpha-Trihydroxy-5alpha-cholanoic acid M+2ACN+H;M+2ACN+H;M+Na;M+Na;M+2ACN+H;M+ACN+H;M+ACN+H;M+Na;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple InChIKey=BHQCQFFYRZLCQQ-OELDTZBJSA-N;NA;NA;NA;NA;NA;InChIKey=GHCZAUBVMUEKKP-AHBZRTSYSA-N;NA;InChIKey=BHQCQFFYRZLCQQ-UTLSPDKDSA-N;NA;NA;NA;NA;NA;NA;NA;InChIKey=DKPMWHFRUGMUKF-CRKPLTDNSA-N;InChIKey=DKPMWHFRUGMUKF-NTPBNISXSA-N;NA 491.3455 25.6 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 491.3596_26.8 0 0 0 0 0 0 3061805.98 3686145.588 4438151.47 3676140.689 3875045.27 4917107.131 6939959.037 4300533.793 5264341.06 4251433.147 3677868.013 4224200.277 5884401.28 3542987.237 4178703.109 4572212.308 0 5849501.931 0 0 3676015.521 8572885.333 2253096.757 14323196.47 7368830.537 3135921.101 0 3484530.854 4322523.994 0 4030635.071 3430825.039 3109122.376 3722667.667 3788975.024 2758529.133 2877817.699 3792771.57 0 0 0 0 0 0 0 0 0 0 6898922.386 3556720.938 0 3359104.033 7494965.278 3512291.637 3839830.849 3352303.784 5574220.573 1426040.788 2678682.905 7789249.883 4160316.432 3478872.956 4805249.779 2256778.742 11802201.43 5374542.876 0 0 3426225.41 5217881.159 5060563.664 1384082.983 4484136.977 363746.469 4461260.578 3915153.856 6079250.61 6386658.03 5114633.878 3047440.031 3813188.015 2673442.918 4214718.948 3168949.905 3591944.954 5277844.022 0 0 0 0 0 0 0 0 0 0 4682447.022 5589520.175 3541020.847 1720102.52 6251869.609 9170176.132 10659196.18 4599278.472 4320248.094 1717515.035 4202229.463 4144889.165 5262384.914 4288221.227 2934516.147 6032006.777 4641642.821 4165091.749 0 0 4973894.465 4315886.414 4764244.562 4932936.186 3454095.854 3831152.636 6092592.848 3688176.242 3199960.501 4180011.418 7644199.665 7052043.532 2755672.486 1793669.838 2235702.972 3021847.554 5496563.561 5749920.225 0 0 0 0 0 0 1928147.908 0 0 0 4536974.726 3364600.416 2996902.559 3640407.098 4174017.213 2807691.862 14079972.17 0 5025788.133 3478672.251 3890180.846 3280758.686 3876067.82 4468313.054 3670253.682 4136631.122 5192815.7 0 0 4578547.885 3700569.338 6148883.166 3922157.004 3900951.313 4348951.417 5563587.113 3648625.849 7652979.377 4528175.978 4714288.645 4505687.918 5752967.34 3535260.878 3585725.971 2567165.5 0 0 0 0 0 0 C08010;C09862 Dezocine;Fawcettidine 2M+H;2M+H Multiple InChIKey=VTMVHDZWSFQSQP-VBNZEHGJSA-N;NA 491.3596 26.8 4;4 491.3739_24.5 3939986.564 3539612.585 5125945.779 0 0 211781.1402 5716372.585 748995.3472 650952.9867 1221345.906 1769529.652 497450.1001 660622.0214 778499.0554 734461.748 860028.6638 1274816.052 1115580.424 643423.3567 0 589387.9263 0 305654.5343 2122292.137 708279.0808 500032.1781 242332.208 767357.598 278921.7722 0 839191.3163 1101495.222 0 889242.4661 0 0 856712.2455 281715.1712 1009111.64 1113224.856 744970.3433 454124.0198 237047.2028 7356415.643 317208.2878 90539.03999 0 0 3355884.858 3324756.116 9644958.722 0 0 363438.6226 495846.8379 1297755.292 0 612790.0715 67947.54306 1568493.607 1615904.137 1660616.275 2666755.253 0 0 3228980.461 3174198.993 904612.5617 0 2873807.289 4823405.758 1394149.66 0 4345044.922 116530.5359 655937.6969 973212.2309 0 891407.3991 95305.36961 0 0 2483184.515 0 270422.3527 0 1577748.766 628466.3971 0 0 362281.1957 1398941.067 0 0 0 9033075.646 0 829918.249 2656379.677 8336586.696 905521.5569 0 1142072.952 959772.1319 69523.91226 304066.636 678715.6536 1260058.277 2690571.496 892448.3806 384504.3145 672842.4095 1145781.465 113635.192 971491.2093 151303.4462 776147.5476 364589.9235 545734.0033 1392514.369 0 0 1501663.147 470545.1484 489868.3774 170709.2734 514132.5143 3159905.835 543101.6423 426120.6533 1566605.256 1415436.833 439408.1829 829728.931 400285.3232 15127328.98 875768.1114 706673.3191 648384.2034 720311.5256 333801.8076 0 0 4130561.947 948319.8541 973068.1943 0 0 614565.98 525629.9908 999421.8767 649749.3608 1819882.641 889363.9551 804435.6922 714451.1404 0 0 1079381.913 892877.3812 559297.2814 572548.1349 0 1913240.56 1058594.087 1269357.61 946110.2442 625752.5657 1293707.097 694688.6443 908752.2964 936769.4297 744209.4983 584385.564 866652.4735 773180.1621 542197.8999 1274469.878 725624.4503 742895.9739 623944.6304 2819788.117 675341.0154 646918.308 820406.8566 424410.6181 590841.3378 0 0 2984347.399 3715541.83 C08931;C16783;C17459 Barringtogenol C;Meliantriol;Alisol A M+H;M+H;M+H Multiple InChIKey=AYDKOFQQBHRXEW-UHFFFAOYNA-N;NA;NA 491.3739 24.5 3;3;3 491.3912_11.9 0 24889687.71 29728717.96 38085496.01 0 0 13763684.01 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 37787274.28 0 0 0 0 0 0 0 0 0 0 29906048.54 37837864.49 24272365.75 64656012.52 9363544.721 8339492.349 1521124.099 1319770.599 1394944.186 1333169.488 1306038.182 1315339.992 2203869.531 1297746.789 1369499.471 1277485.535 1533878.808 1631429.395 1851816.562 1737066.538 1361326.94 1206533.073 1708755.011 1184616.686 1387760.803 1216267.612 1184953.611 1189761.896 1207089.669 1185475.174 1197642.365 1219012.344 1228288.773 1202150.725 1501555.462 1253273.232 1273371.833 1233877.795 1178942.584 1846113.146 1518265.688 1286293.665 1213573.643 1182898.101 1222828.98 1279157.469 1183064.15 1189867.532 9338345.059 9469354.706 82341960.78 29377820.21 38238653.5 33428096.82 0 0 0 0 0 0 0 0 1518039.91 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20602806.94 0 0 0 0 0 0 40202959.68 43647826.96 30625917.41 26939508.5 42927786.93 40646942.37 0 0 0 0 3028074.46 0 0 0 0 0 0 0 0 0 5906764.52 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1296475.066 0 0 0 0 0 35461028.18 39062239.89 26967003.72 2462041.467 - - - - - 491.3912 11.9 4 491.8262_53.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1712225.893 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1859976.203 4489994.61 0 597005.7415 0 3119009.989 4304874.329 2536293.417 1732579.491 500256.76 0 304413.5412 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1508343.486 1452190.766 0 0 0 0 0 0 0 0 0 0 0 468466.8364 0 0 0 0 0 0 2293965.24 1760509.272 1377224.709 755705.9026 0 1524002.552 557955.1045 0 1854249.855 1454829.302 0 0 0 0 0 0 0 0 0 2948169.378 0 484599.7232 0 0 0 0 0 0 2229062.24 2529425.879 1084658.805 0 0 0 0 0 0 0 0 4945223.684 0 824478.6835 0 0 0 0 0 0 1549472.224 1047230.586 0 879844.0907 1487509.701 0 0 343004.4411 1623850.703 1459971 0 0 0 713993.0556 2122655.436 991166.4101 0 0 0 0 0 1141419.711 0 0 0 0 0 1571633.948 2633575.491 0 0 967189.4647 0 0 0 0 1143274.764 0 1636963.036 0 610678.625 0 0 0 0 2078676.913 0 0 0 0 2067792.957 - - - - - 491.8262 53.3 4 491.8309_93.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120860.5796 0 0 0 269606.3253 0 0 1042224.924 0 0 0 0 0 0 0 0 0 0 275460.8448 0 0 0 0 127482.7137 148164.2476 286261.4462 0 0 245185.6399 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98951.16923 68778.80623 0 0 0 0 0 0 0 0 0 0 0 0 244886.4447 0 0 0 0 0 72085.38061 0 0 0 0 0 0 0 0 0 0 206659.3691 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190912.5237 178218.3999 0 0 178564.9468 0 0 0 0 270802.6019 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 491.8309 93.5 4 491.8461_27.6 0 0 0 0 0 0 4226742.291 7636252.683 0 7054492.786 9784840.107 10109422.27 13528291.69 6215703.826 9383097.917 8116938.956 8638144.366 7206174.446 13189010.44 8925394.489 8595395.507 8161260.619 0 14778517.93 0 0 7485623.823 18409664.64 5094888.29 17695071.49 16526649.35 8107116.973 0 8681162.562 8155278.157 14415038.88 9867354.72 4986077.019 6318994.726 10026185.39 9795242.254 6773357.891 6398561.844 9139272.934 0 0 0 0 0 0 0 0 0 0 11901920.37 7578339.787 0 8563702.949 18152238.81 8773429.069 8770219.935 7427979.494 9063715.241 5789728.49 5324978.494 12133834.06 9774160.487 6651744.548 9570459.288 6419306.152 18378859.99 10068532.51 0 0 9493696.816 11513698.86 12010931.45 6609648.22 7057300.348 3430665.777 9687911.771 10765536.31 12616246.91 8139544.19 7358426.891 7515747.663 9239509.724 9405191.338 7993424.914 7019743.462 9852744.691 8652612.634 0 0 0 0 0 0 0 0 0 0 9983703.615 10424297.52 6515256.212 7437855.287 8514402.269 17645145.29 18272037.23 11798127.97 4169330.575 5105653.934 8348054.633 9901618.948 11135826.14 8682867.405 8613980.509 12620197.02 7712744.571 8045949.481 0 0 11883899.17 8296145.306 10279947.44 10211059.27 7499671.538 9151753.433 11794077.28 8349777.41 8360905.749 8161221.483 14473298.87 13930634.56 6901364.26 4359139.431 7958078.931 8147221.531 10556564.28 13451551.61 0 0 0 0 0 0 0 0 0 0 10488163.48 6187208.646 6432054.749 5808609.055 9340672.735 4441606.587 8124346.428 13661593.03 12314387.17 9187770.636 9390638.73 7527640.669 0 5791936.752 13659672.24 9822395.644 13859578.75 0 0 11233020.12 6550150.626 15079411.52 8232933.734 3870154.012 8494479.206 13927330.02 6929391.125 20721135.75 10593138.15 10555153.65 9719634.831 12962817.63 9008314.526 7339161.261 4514073.633 0 0 0 0 0 0 - - - - - 491.8461 27.6 4 491.8722_63.6 2053876.901 1662374.245 1473341.914 1741476.108 5449573.553 4572430.61 5380755.871 2255897.914 0 3375687.49 2918004.75 2955997.35 2546600.899 3139769.274 2466294.413 2880940.001 3115557.113 2757440.372 3386503.382 3093982.549 0 3461528.335 3150292.902 2562078.583 2925742.36 3589736.941 3176269.565 4005459.681 6441764.404 3608720.212 2952492.467 2594639.996 4860229.967 3526333.896 2834587.058 2699877.684 2529188.637 2931162.63 2364802.991 2416678.497 0 3430710.296 3238280.305 7365903.095 5083801.952 4760755.52 1947326.665 1230246.673 669549.9193 766868.7653 2810455.88 1226619.754 2503944.355 2876306.974 5124713.18 4794885.88 2908132.794 0 3167545.868 0 3107021.894 2675300.375 3571349.985 3079671.662 2391802.57 2941143.246 2794599.47 0 2956384.213 3157637.3 0 3188652.72 2235114.447 2895295.862 2868727.003 3013323.246 3328689.401 2929655.168 1693846.407 8998793.896 3222489.249 5756164.155 3268295.035 2936446.005 3510227.796 3029184.468 3000444.715 2277115.812 2688424.463 2944464.625 2644235.75 4921925.597 3387388.308 3160169.234 1953662.275 2498716.264 2631835.294 1494139.683 1390456.749 2076679.252 2494678.468 2765042.015 3686686.406 3481329.929 3264813.968 3480209.787 0 0 0 2339588.409 3220684.825 2954119.45 3459106.444 2833270.493 2881458.48 2671580.173 3473298.242 3276559.162 3035082.126 3150769.992 2544099.839 2204170.268 3392495.948 3114732.362 2807352.331 2861466.331 2208831.916 3961547.613 3212575.417 2895856.065 3657693.329 3695304.071 3212021.222 7541999.377 3271647.125 9024884.756 0 2767103.888 3110933.389 3033482.306 2609005.017 2484276.162 3028764.571 1757313.118 2047579.609 0 3493953.242 1305377.251 2768633.771 1956791.555 5033563.32 0 5254304.691 2058349.61 4255418.453 3356836.484 2846451.99 2692028.284 3426995.754 4394787.389 3334156.888 4123836.165 3114350.991 1398786.893 4288908.928 3681211.871 3999011.742 3031224.106 1656409.001 3556197.367 3791271.043 3735943.939 3496551.457 0 4451033.972 4399450.633 3327878.624 0 0 3644846.458 4572787.51 3242659.251 3695313.306 0 4600142.348 3263966.693 4700128.571 1718529.96 1491880.089 0 1824821.64 - - - - - 491.8722 63.6 4 492.0595_99.8 0 0 0 0 892264.5741 985584.8015 157916.3483 216308.0451 412190.442 421683.805 393059.4721 0 0 379513.2053 170617.8412 237621.9224 188497.741 186801.8716 193388.8099 235750.2021 290586.6647 558297.262 194444.2027 137743.6342 587457.7678 806169.7504 0 193100.0351 231247.1833 0 134567.5427 196709.2888 177039.8474 155892.6262 104114.8775 0 204117.4394 206369.0207 201265.0342 282838.5932 319707.9488 306694.5505 498696.7339 490492.3695 265345.1631 147568.0108 0 0 0 0 78365.30899 0 248430.901 585567.0769 221727.4224 209559.8533 153833.7606 200793.9302 223906.834 541402.5424 170477.131 0 824484.4362 363367.8238 223278.7735 190374.9965 262854.9387 202518.8915 145596.0954 212759.1088 298100.1326 272221.0703 413919.9608 674406.7642 237859.7103 462325.6442 223567.505 259780.0883 319424.0157 212350.6142 140640.7772 305300.3144 272058.6009 199544.308 352228.4542 0 276954.0375 364014.9164 457170.2565 486791.2223 305511.0605 386745.3208 730178.3482 361186.5554 0 0 0 0 0 0 270956.0031 460936.6179 293349.5183 280680.8512 129948.0415 447638.5389 340590.6212 333534.7667 372822.9529 0 192543.1577 228363.5712 131503.55 253672.2048 200514.2627 208200.3635 140780.2007 172496.755 351252.7458 215317.1234 550336.1388 455039.9693 327412.5176 132482.3756 121841.7765 253096.8568 216847.2686 496584.8275 1196653.75 0 383176.5454 243847.5718 278975.4987 235735.2998 608646.8488 275856.4722 317228.4591 237038.5095 239374.6089 757558.1684 500137.0335 446098.5488 154275.0127 0 0 0 0 0 236566.7798 275113.5101 553131.695 291044.2858 254707.5877 90836.24588 404536.2593 157086.1052 281277.8534 0 206103.7118 146616.4529 505067.3216 1086062.182 0 0 0 475475.322 207656.7321 316083.2581 230077.7559 399333.7176 278579.7291 237625.2818 211473.9491 159057.1405 348996.5792 599538.0854 174844.0897 300392.0913 858761.8169 268025.311 183712.0654 220312.8535 267523.4483 358573.5891 262871.1195 0 434979.7425 0 0 325573.3601 0 C05125;C05381;C18569 2-(alpha-Hydroxyethyl)thiamine diphosphate;2-Hydroxyethyl-ThPP;3-Carboxy-1-hydroxypropyl-ThPP;Succinate semialdehyde-thiamin diphosphate;Indoxacarb M+Na;M+H-2H2O;M+H-2H2O Multiple InChIKey=RRUVJGASJONMDY-UHFFFAOYSA-O;InChIKey=ZWUKRGPVMMTMAF-UHFFFAOYSA-O;NA 492.0595 99.8 4;4;4 492.1147_113 318514.1779 65517465.44 31552031.05 22022470.01 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14326584.24 11913515.59 18682585.25 9828248.775 18866949.91 18863154.85 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4508019.468 3816448.156 2678122.253 10388088.43 9221426.048 11110924.07 0 0 0 0 0 0 0 0 0 0 0 0 17535524.55 0 0 0 0 0 0 0 0 0 0 0 0 8874091.235 0 0 0 0 8368012.282 0 0 0 0 0 0 0 0 0 0 0 9557568.863 8985578.668 10900269.07 14523866.85 20855600.07 20573637.7 0 0 0 0 0 0 0 9472722.547 0 0 0 10630326.86 10391008.26 0 10515729.62 0 0 0 0 0 0 11094030.41 9769274.311 0 0 9109452.95 10785499 14316252.6 10949280.5 0 0 0 10935221.59 8875210.258 0 0 9302855.497 9467731.986 8925668.837 11813649.13 11812234.13 14995676.97 9824292.148 C02153;C08529;C10437;C12564 Glucotropaeolin;Glucotropeolin;Benzyl glucosinolate;Kalbreclasine;Chicoric acid;Aripiprazole M+2ACN+H;M+Na;M+NH4;M+2Na-H Multiple InChIKey=QQGLQYQXUKHWPX-XNTDXEJSNA-N;NA;InChIKey=YDDGKXBLOXEEMN-QFZCZCNSSA-N;InChIKey=CEUORZQYGODEFX-UHFFFAOYSA-N 492.1147 113 4;4;4;4 492.3483_27.4 0 0 0 0 0 0 1997155.955 3110394.843 0 0 0 0 3939994.739 2155123.723 0 3132334.463 0 3304922.905 0 3438097.249 0 3107349.352 0 0 0 0 2645031.039 5824112.182 1942468.592 15459483.02 0 0 1382579.57 3164530.416 3567491.807 14049399.52 3196846.368 0 2646440.046 0 3661282.73 2911937.047 0 3338534.961 0 0 0 0 0 0 0 0 0 0 6486951.003 3704132.307 0 5313980.718 6605690.964 5053290.804 4232110.649 3875094.368 3786324.413 0 6935611.316 7329670.283 884531.5437 3607414.055 6768010.509 2232285.532 9256540.524 5308132.296 0 0 1181896.368 4610705.855 5484591.461 3043000.372 4774310.124 2465098.044 4502884.709 2539685.135 7701246.769 4735116.665 4996676.456 1866121.189 3802040.756 3069003.31 3764778.783 3871526.073 3161657.287 7372483.702 0 0 0 0 0 0 0 0 0 0 3394890.141 3455275.528 1780938.773 3724579.626 6578183.168 6997351.843 11362329.34 3624583.422 2584200.719 1205691.559 4346928.987 7369937.915 4825831.439 3515436.651 5929855.396 9428002.89 4224067.581 5293515.119 0 0 4628585.01 8210808.194 5731485.781 2150175.535 2984475.211 2817783.411 6365211.832 2379305.354 1590769.097 2767107.068 7111573.194 0 2979411.532 2656433.127 5146393.408 3050577.443 5684088.977 6336079.094 0 0 0 0 0 1145568.918 2536264.002 0 0 0 4073272.895 2983621.975 2420823.933 3163642.804 3827826.291 1933400.654 15545522.4 15792994.35 4793915.479 2842697.441 4311275.323 2779504.033 0 2257007.875 5249729.628 3766285.696 5588414.623 0 0 4726818.89 2747102.417 6639250.291 3430494.166 4017827.947 2803261.259 4990994.825 2606608.585 5859984.624 4931391.177 3572306.702 2918016.719 4728452.492 3521659.118 3716290.479 2788358.131 0 0 700533.7236 0 1082207.717 0 C08154 Nandrolone decanoate M+ACN+Na Unique InChIKey=JKWKMORAXJQQSR-MOPIKTETSA-N 492.3483 27.4 4 492.3638_25.9 0 0 0 0 0 0 18744161.39 28029206.12 34568660.16 25561654.61 30200077.06 36959459.3 54620008 39517363.01 37108833.56 30305337.45 29419221.23 33446511.08 48910245.25 31370986.6 27369810.71 31600818.35 0 42227398.47 0 0 24582235.63 58379697.96 19094447.09 0 46411770.5 23403646.62 0 27244208.65 31395848.34 0 34278561.44 21512109.76 21639455.16 35071027.61 34244769.93 25973224.9 26170060.86 27047561.14 0 0 0 0 0 0 0 0 0 0 46458515.78 24392194.98 0 26881637.07 36409698.51 29347254.86 31879459.33 30310477.29 39098001.08 13792763.47 29887011.42 46836578.33 35294351.36 26566699.68 39412711.78 19434169.87 65912250.65 39361588.38 0 0 29296948.24 36976713.54 37969660.72 24324352.19 32122133.63 23301878.86 34370769.64 25336818.41 48422174.57 32750846.84 41778669.03 28788764.89 32179149.5 25258620.7 30632377.2 26441648.89 25898700.79 34809958.89 0 0 0 0 0 1996082.332 1906814.686 1643793.395 2076716.588 1794979.954 32213951.78 41290736.68 22186249.34 20523723.16 40445744.62 56472946.78 67268946.34 36610254.34 29244179.76 22573355.58 35327365.23 37083291.17 39269245.62 28543671.15 26587019.62 42112954.82 36974345.93 35110230.15 2651225.817 1778937.491 30886904.17 33540063.99 32406793.89 31099554.76 29216147.01 29116777.58 35899320.26 27168434.22 27643937.99 30258828.44 48251971.16 48436744.29 26145052.69 26595816.84 29506700.7 30977803.74 34833569.88 35976922.85 1843292.534 1875567.989 0 0 0 0 0 0 2571418.584 1838091.646 33357506.78 26521616.88 21584373.6 23530507.08 35378650.2 19738012.04 3360659.125 0 40148791.27 23860335.27 31441752.24 28656266.71 2626079.105 27072416.58 50850459.6 36018222.58 44930234.77 0 0 34272502.24 28398720.56 53876039.01 28641515.86 34949965.57 31201195.48 38172248.86 30055653.52 65104252.06 20461669.72 39946017.53 36544131.79 44158005.38 28423042.58 24655846.81 14441454.77 1862221.93 1892149.447 0 0 0 0 - - - - - 492.3638 25.9 4 492.3962_10.4 0 2425118.526 864975.8067 1038887.588 718904.3137 714498.4024 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 728041.9837 845961.9219 716258.2312 11011265.33 409444.0132 404851.5849 399121.961 361883.4281 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357939.8722 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385020.5821 393812.3669 442659.9137 14129236.27 1664527.446 1034172.247 1087137.853 954319.1868 745343.1972 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 667075.1726 693097.0725 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 650773.3719 675073.6202 1007705.516 1116646.074 2474587.721 651724.946 3603277.58 1726004.049 803930.4477 497896.673 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 494388.6233 498049.3143 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 476455.2894 482360.5739 1860325.747 947159.3765 1508271.727 1525434.2 - - - - - 492.3962 10.4 4 492.4047_10.6 5547689.904 5569441.903 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5194903.351 714873.3581 365093.7575 335174.9523 449944.3423 518034.6763 0 0 348545.0316 0 0 0 0 0 0 1654658.405 0 0 0 436911.567 0 0 0 0 620170.4477 493236.2925 0 0 0 0 360235.6236 0 0 0 0 0 0 14048520.71 0 0 0 0 471021.7424 0 487659.0996 394314.8726 418358.9432 388409.1215 5961572.237 5266686.246 404647.9324 373516.1089 457293.3288 522525.415 0 0 0 0 0 0 0 732276.7257 0 617141.2437 0 770352.6673 0 0 862785.2978 0 0 0 757476.1107 681222.7426 0 468293.0453 0 0 0 0 0 516446.4574 539369.4047 0 0 0 0 1146082.862 270848.0716 654693.9027 1475920.225 0 618334.9622 459819.0393 293308.6274 228427.9334 5156236.205 1125105.968 0 0 98037.56887 29012.21691 0 152054.5856 0 213787.7887 0 0 1266542.169 10403755.23 0 158403.0882 0 134318.3056 1343142.052 0 0 0 0 166911.9869 140535.0504 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2533302.574 5291632.008 - - - - - 492.4047 10.6 4 492.5954_52.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6339608.258 7360891.029 6376298.661 7100670.092 7810378.063 6508860.391 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3966548.363 6209310.506 5949916.241 8677393.616 6424066.657 2814706.107 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4396029.643 4363125.334 6113349.729 4276878.611 8723177.233 4714255.659 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6139187.408 4102435.29 8852321.163 0 - - - - - 492.5954 52.7 4 492.6491_55.6 90641369.74 73904037.48 70210588 75099888.28 160413135.8 155754834.6 121792587.8 144493090.5 137474190 166059824.5 164364927.2 151048040.5 139745974.8 155594199 135753243.8 174270599.2 143340026.5 121926507.1 160766100.8 132934275.8 138131738 191260476.8 96251934.9 139909154.1 159666973.3 151836086.6 126890393.4 135158473.4 164843247.8 159583814.8 152999841 146976684.4 137400191.4 162947295.7 160518505.7 144243448.6 142184317.2 146826573.9 126458591 142805585.9 150653686.5 169691159.4 178912637.4 172909898.4 150741080.1 157238140 68852242.1 68902940.19 63022474.85 62636441.38 73458662.35 74302011.06 112099299.7 109694576.1 160071886.1 143270545.5 144750515.8 148775473.1 154900460.1 145856602.2 149187705.1 154777589.8 190617339.2 143257639.7 149569218.8 132451251.5 134741509.5 146141728.4 144262345.4 143358468.9 149037796.7 160559094.4 99800614.97 98317785.34 150899255.9 178696426.6 164829239.6 133925094.7 146253094.2 153323431.1 153904134.4 161689035.4 150152774.9 161399381.9 161220586.7 157406658.5 150884718 159763768.7 145153509.1 162391327.7 141660884 145340034.5 136937674.4 137160497.1 66070594.47 60572931.64 55074216.01 60875342.26 75992519.95 75321012.41 97517513.45 97176962.99 156310628.4 141471309.5 143490558.1 147223914.6 143755540.2 172154952.8 173631889.2 132236579.5 154557031.9 128167864.6 181962290.7 155230480.3 138262981.3 149020773.7 146786656.9 151639553.2 148728403.1 151854186.5 95148200.92 93620236.02 151017335.6 149635799.4 149166952.4 148633378.6 145780438.2 156401211.6 185699106.9 157636940.2 170271774.1 140806053.2 166500867 144389151.1 173652512.9 147131881 147084735 146555705 161165712.2 153489805.7 124010843.9 129487083.9 71941766.41 69536297.11 64346876.03 69201834.94 81659859 83875700.88 100277616.3 102192329.5 161443356.5 128715433.6 123209752.5 129123113.3 148059839.5 150610566.1 152157149 151520033.1 133378790.7 141056931.9 174864890.4 185858689.9 158356661.3 150208976.6 149447949.1 146530436.6 141699842.1 102067827.6 99727189.12 169584957 154738347.3 150642914.4 111611543.8 148816508 165863674.4 206093394.7 155189278.2 132039695.7 213964386.3 143836771.7 147611783.7 150313573.9 155154066.5 151062324.2 164084868 126430435.2 129025156.1 81885406.12 82434667.68 68338962.19 132005496.1 - - - - - 492.6491 55.6 4 492.8114_72.7 0 0 0 0 358926.0986 0 0 0 135762.363 1048588.573 1454487.852 261691.8697 406903.7886 1273669.286 511395.4323 960817.52 938662.116 0 1850313.986 0 1823489.499 2073300.28 0 0 577411.0899 641293.683 0 0 336884.158 0 0 0 815557.1759 473927.7739 721671.0004 0 0 0 0 0 0 708668.309 0 0 1224943.421 1397118.622 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1048382.852 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1340981.801 1350372.441 0 0 0 0 0 0 0 0 2687250.103 0 0 0 0 457252.342 213449.5099 0 678514.0324 0 1728206.961 459215.9299 0 0 0 0 107773.0529 535842.0346 0 0 0 0 0 972209.7111 0 0 680075.163 0 752307.5441 0 0 0 0 0 0 0 1698219.476 0 1128821.871 1236595.648 0 0 0 0 87257.97143 0 0 0 2223012.955 0 0 0 0 0 0 0 0 0 1957389.482 0 0 0 0 0 392910.9314 0 0 1117546.22 674648.3809 0 0 626230.8958 471139.2724 0 409516.8659 0 420095.5306 542651.4578 0 514334.227 0 299194.1762 0 1446769.768 883516.0222 0 77716.95284 0 0 - - - - - 492.8114 72.7 4 492.8228_60.7 0 1242674.841 2425821.488 1245026.2 817295.6914 1332443.164 0 0 0 0 0 0 0 0 2983082.3 0 0 0 0 0 0 3672449.155 0 0 1437096.593 1207038.288 0 549819.8917 0 0 0 0 911317.6082 0 0 0 0 0 0 1056331.649 0 0 0 0 938135.5408 0 2111487.915 1709288.735 1227073.548 4371845.106 1941799.198 2183221.627 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2812381.107 2565892.405 2675576.232 2845679.084 1481355.979 964248.8559 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1511132.934 1034291.23 3330975.143 4025624.608 1714278.87 2370475.709 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1305863.036 457279.6834 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1632091.968 1400938 4228381.769 0 - - - - - 492.8228 60.7 4 492.8385_35.6 788607.8737 0 0 0 0 0 752503.0825 1429890.284 2381355.559 0 1490507.328 1509264.214 0 0 1012989.589 0 0 0 2149364.539 692845.7892 0 0 0 2574018.772 0 0 1368164.696 1876736.78 0 23588415.17 1381700.299 1496973.028 1755030.276 0 3995179.551 20271142.62 0 4455042.961 0 1329569.173 1695971.39 1587661.862 0 0 0 0 0 0 0 0 0 0 0 0 4894579.406 0 0 9734162.891 0 0 3134917.018 0 0 0 0 5753466.869 0 0 3359395.228 2215351.3 7211939.041 3157045.887 0 0 1940790.092 3713685.235 7017922.363 0 0 10197773.44 0 13831810.22 6978748.433 0 1758117.156 4279543.736 0 5468629.487 392971.7709 1642910.703 6541015.77 6994583.085 0 0 0 0 0 0 0 0 0 0 0 11144760.96 0 0 5217362.652 8187302.105 9733786.758 0 1783017.434 844527.4074 2442754.922 921180.1697 9658377.049 1711113.225 7237157.172 10558768.66 0 11313661.9 0 0 3171366.752 0 0 0 0 0 297085.7671 0 0 4362731.731 0 5229317.96 1695803.849 3865255.579 2179997.511 4034532.43 3598247.821 2589089.663 0 0 0 0 0 0 0 512233.4554 0 0 1954868.553 0 267720.6829 2314984.937 1956047.249 2765751.779 19311179.54 27918693.92 4272665.783 803218.952 2132945.088 3011693.945 40048.46615 544196.2281 16571.00709 2075072.982 2409301.556 0 0 2789539.861 1347410.34 2798270.143 1983052.281 6532135.811 2533702.343 0 996376.2055 3690792.344 2805158.828 2155256.549 387511.5155 839876.5352 1441614.695 0 0 0 0 0 0 0 0 - - - - - 492.8385 35.6 4 492.8459_64.5 12698144.83 1889346.259 5316465.147 5693050.586 15450077.18 16657362.44 19889963.43 27729289.33 29710033.16 37453477.68 33551813.62 33771844.2 26369910.12 28872389.08 25478105.13 34565817.86 20224480.12 17266105.12 32346247.93 36023769.09 31637952.25 28980939.5 14272613.12 24892810.28 22388124.87 19510926.14 22060673.35 37688324.07 32484099.06 30757541.93 29852235.7 28765002.63 18830439.91 19297224.53 29274453 39332295.86 39814585.07 23387632.5 26456137.39 25572045.54 27298388.78 23697870.67 38001378.88 34581221.35 21439689.12 18478187.88 5646755.215 5569772.861 1656698.23 550096.4595 3509203.328 3676758.238 11517812.1 11374564.98 30532063.76 24677473.5 24179810.35 26755221.52 27021022.5 45484616.07 27373571.49 26382108.4 31221993.59 29631805.48 26134888.47 21064985.86 29146584.52 29118392.28 36896443.82 31993011.55 24433870.24 26195751.35 9199041.023 9530472.623 30941013.86 38473630.47 25598178.47 30251005.49 29572753.77 25770370.95 29945408.09 30846779.94 33779065.67 30627942.93 28378993.62 37016718.88 32114301.49 27602701.71 25799017.04 30786551.33 26218648.77 27126651.89 16008756.48 16357197.45 3430644.819 4268086.848 2347596.285 1444698.211 4633409.748 6172009.584 11790311.98 10998081.94 34527986.66 25494787.32 23800939.42 25812258.98 35992912.49 28860517.26 33431454.58 15742281.18 8170414.395 29549867.48 33721932.17 36115573.8 26392892.03 26523854.99 26290010.55 30999310.05 31923748.07 35307238.97 10722859.78 12216697.98 32686671.72 25019544.26 27295293.63 31656844.38 28508482.51 22000025.58 35724846.87 31095829.6 28731279.39 26765019.19 33404219.15 27282955.55 37485026.93 28846013.6 34276324.22 27040414.45 37955236.18 22042835.6 17103069.96 17466294.38 5411116.34 4777919.205 1777099.044 1217226.769 5400614.744 5639416.296 13727036.92 13631480.71 33014549.64 23975627.77 20911782.85 23020268.71 31051501.07 25256619.35 32273722.2 27545427.5 27833187.54 32135136.3 32742903.96 38544952.58 27720395.42 21483672.46 33319731.5 23253278.72 24502295.38 13228414.21 13055609.17 26150179.86 27004899.92 29534563.23 19148140.59 35072722.35 34723402.3 36490427.41 29312352.03 29741574.32 25806331.11 37748859.9 31394707.52 29584133.87 28344396.89 33886439.54 29497520.77 19891450.43 19653884.09 5253193.939 4326053.688 2096261.417 21191377.88 C18460 Echlomezole;Etridiazole 2M+H Unique NA 492.8459 64.5 4 492.8623_44.9 0 0 0 0 0 0 7786888.312 13467654.7 19067635.56 14272797.84 15050782.09 17292880.67 26415547.05 18766535.89 16786014.56 14312684.94 11954589.4 16493285.3 24224970.53 14472424.45 12900644.95 16842341.77 0 22346716.76 0 0 12106200.7 30188224.41 11776609.8 0 24343660.65 10787751.68 0 13681927.29 15845740.02 0 15456191.13 14004957.9 11639305.93 17361351.43 16209435.44 12760035.98 15324376.92 13098867.84 0 0 0 0 0 0 0 0 0 0 24057661.88 12555524.8 0 13054576.62 18235934.52 15114214.6 15965320.86 15108916.69 21414054.15 11060088.9 14272107.65 24707913.82 16131909.51 12629621.76 20817230.12 9688085.378 33960424.85 21820439.03 0 0 13887061.44 21522559.13 19820143.13 11648606.08 14482741.55 12807610.11 16493259.96 11445619.44 25361901.97 15742810.27 19957791.88 9739497.807 14957150.6 12635018.32 15296419.63 12712874.3 12104472.62 16749902.76 0 0 0 0 0 0 0 0 225305.709 254055.5653 16316635.89 17365414.78 9582388.883 8345238.131 22422520.7 30278728.65 36506518.08 10962079.57 12064177.3 11748538.85 18528048.27 18214287.57 16967665.89 15082411.71 9918115.601 20454463.29 17629484.03 18441925.19 457033.9876 261180.0258 13416487.67 15172853.71 13995976.11 15323469.66 13764975.3 14961666.68 14983490.48 10907035.15 13289671.51 15470454.68 24765931.11 25500114.92 13093064.39 13374023.1 14604992.92 14519632.95 17554640.28 19285176.29 1356479.469 373659.6291 0 0 0 0 0 0 3417605.762 3498004.564 18787270.37 9705197.377 9644828.345 11908848.73 19265941.22 8619734.618 4079523.578 0 22179497 9969137.136 16901554.02 11719764.29 0 9474924.261 16742867.35 19581515.47 25842233.82 3395091.449 3392203.664 18409987.74 11848582.45 28028580.62 16161049.09 16532070.65 14958368.33 20409160.51 15511106.01 34576054.36 10580709.53 22686702 20092145.82 23842317.43 13809720.48 14922090.3 7665046.409 3822829.594 3717679.81 0 0 0 3147454.232 - - - - - 492.8623 44.9 4 492.8844_19.5 0 768325.5671 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 906082.9393 0 0 3709902.763 0 0 0 0 811169.1712 0 0 979087.5287 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 924632.5471 0 1886092.329 3241572.467 149544.3065 154783.0591 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102442.6947 214682.5845 192566.0664 220708.3942 129024.417 0 0 0 0 0 2541285.025 0 0 0 168529.1858 0 8831510.872 0 0 0 195696.5203 0 0 250590.0211 171529.2929 2902640.696 3562795.809 89354.22645 160855.1063 0 0 158726.3955 190519.9155 0 2820416.3 2070597.025 0 0 113746.4639 0 8996843.4 0 0 0 0 0 0 0 0 3861843.189 0 155568.6885 189007.629 1759351.159 3289863.03 0 0 0 0 0 3030627.281 0 0 0 0 0 0 0 1959903.776 0 0 132601.2301 177346.2448 154378.0706 114283.7236 153804.7359 0 0 0 0 0 0 5122462.501 4016094.774 0 0 3370088.937 0 0 0 4260667.232 0 0 0 4522108.224 9776229.033 0 0 0 0 0 0 0 0 6949377.318 0 0 0 0 0 0 0 0 0 0 2093853.274 0 0 0 0 0 0 - - - - - 492.8844 19.5 4 492.976_67.5 2191945.57 1065006.927 2453284.636 2485770.023 9055057.362 7156395.35 2658883.197 2979743.64 4106353.376 4493053.282 4265623.787 2741926.345 3457063.07 3818935.653 3445655.442 4374645.312 4250175.952 3803758.189 3245029.351 2929516.586 3817262.09 4970890.662 5307659.794 4479219.035 7045798.862 6648852.219 3737797.575 3585443.329 4751537.502 3808895.712 4198481.411 4157161.716 4406938.416 4406056.533 4898268.662 5307979.105 4517386.884 5315726.293 3403668.577 3299850.548 4545178.449 5449096.774 5032277.525 4900478.649 6698857.603 7544664.461 1306932.802 2878154.791 1547097.788 3249330.766 6749892.788 6114848.289 6487721.476 7747413.28 3394307.124 2859029.875 3331009.722 2419603.272 3195961.6 3045314.24 3418857.492 2720820.047 5242184.997 3417451.907 3059762.827 3116651.553 3123624.357 4546739.1 3019738.105 3390348.318 3211551.794 3863567.096 6955610.744 6942055.72 3027138.958 3936892.64 3441189.24 3258866.264 4007269.642 2425542.127 2139669.224 3153956.829 4407624.083 3323108.044 3960646.337 2461288.944 3472965.623 3916078.011 4767418.957 5176771.897 5040679.06 4944399.503 7999025.911 8079193.347 5906068.535 5590511.693 2402501.558 1578226.397 4152721.185 4403487.109 6643603.86 6513139.003 2596250.987 3518899.943 3127974.286 4170818.426 3570274.911 4488269.68 3411753.488 3645663.044 2772473.239 2496479.356 4141108.928 3162816.796 2727427.82 4361430.948 3756801.783 3121176.346 4585582.514 3164987.151 6589721.066 6099680.987 5352192.316 3828143.908 2879014.122 4043830.518 3204550.612 3733706.623 3867476.824 2377194.876 5082924.915 4269682.483 4961931.692 2306140.15 5346872.574 4370210.947 4411269.298 6003216.787 6406251.259 7444413.567 8041835.861 7387252.552 2823085.635 3512470.248 2792560.102 1245893.266 1181472.095 1376581.048 4688011.404 4542392.442 4783543.386 2791934.564 4027434.579 4057890.034 5117081.831 4744764.801 7490639.421 4410949.426 3352365.318 3599335.352 6009053.18 5574781.728 4793898.74 4551792.486 2826053.014 4899973.182 4179301.97 4379403.116 4813401.853 5837562.695 5313356.549 5222499.295 3715046.882 4056456.42 5514805.051 5647440.746 5307479.089 3225072.68 5442516.84 4757634.248 4909441.324 5321078.801 4671815.234 5125797.658 5029735.812 5599982.653 5640263.922 1242021.763 1257756.816 879274.0471 1780513.46 C18434 Lufenuron M+H-H2O Unique NA 492.976 67.5 4 493.0365_82 0 0 0 0 0 844920.9708 0 268822.9728 373227.0651 554573.2728 523753.2821 0 0 462328.5425 130675.2077 312665.217 0 188749.0281 317787.4926 240753.2682 492962.1506 0 345030.1393 392524.1603 979486.2213 1098108.903 0 301270.8654 393856.736 0 413448.5563 387465.9763 445209.2381 0 581763.6121 0 0 86086.59124 366634.1705 446323.4455 303133.7297 702424.4781 856544.7534 650065.8706 667013.222 0 0 0 0 0 0 414510.0306 601858.9886 625485.3216 513987.2674 355772.501 221008.8232 504020.7729 553061.2805 730808.9403 298245.2296 602304.7027 876229.8697 7099.746896 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 464149.5599 0 0 0 0 0 0 0 0 0 0 0 0 254859.7804 0 129492.5883 0 0 236911.1236 0 157080.8602 386528.5551 0 0 1576540.077 148482.9477 0 275140.669 186805.5614 166895.013 0 0 0 123594.486 0 0 0 245385.8656 0 237892.8979 0 0 0 0 133809.9097 0 0 0 210227.5753 296036.3057 0 0 167817.4113 134137.1678 0 0 128209.2394 0 218049.4581 0 0 0 0 0 0 0 135598.1993 72561.5656 0 0 0 0 0 163883.0145 187591.868 0 0 988399.3696 0 0 283419.6926 147367.2025 0 0 157536.4772 0 162770.8865 0 0 0 0 0 210864.0012 0 191715.8952 0 175649.0247 123266.5227 331089.0564 267108.8972 0 90352.37167 0 0 0 0 C05837;C18664 Glucobrassicin;Indolylmethyl glucosinolate;Oxydemeton-methyl M+2Na-H;2M+H Multiple NA;NA 493.0365 82 4;4 493.0409_79.9 539068.578 0 0 0 3221844.748 3270004.517 736260.7015 1204586.361 1232341.558 2011809.661 1954758.383 446996.7365 0 1866148.774 976136.371 2155960.712 1513759.507 940329.2151 1339841.647 1253258.924 1885884.061 3189504.456 1767275.032 1279238.373 3110329.195 3287060.909 1305928.422 852792.0152 1906280.621 810590.0894 1477769.819 1536860.002 1826566.026 1516944.686 2077915.699 0 0 2522876.706 1201957.043 1839388.867 2315158.545 2611312.797 2799906.365 2408826.231 3216769.144 3303856.398 197732.1642 0 0 0 1064789.413 970752.1712 1409570.424 1547371.389 1269855.018 852033.8107 1003147.198 1359077.146 1054456.651 1491916.043 863287.2553 1289731.769 2322045.108 2546708.869 2099557.995 1482333.099 1321359.515 2404395.564 741916.727 1941333.295 1732525.049 1353141.47 1660265.297 1729732.643 2067882.966 3042347.238 1947865.387 1377783.633 1651966.526 1308617.719 1815596.039 1818543.728 2024006.138 2988423.765 2053006.969 0 1896433.427 2250903.5 2312783.476 3494459.642 1874175.85 2617454.478 4152324.067 3635353.908 1063254.584 1096616.77 0 0 544475.0762 674714.9577 1125903.344 924609.7294 1298687.23 1086608.069 1862376.944 1469540.475 1486464.18 1930877.031 1656645.859 0 2150844.688 1069911.704 2444374.866 1738050.712 772124.7947 1978230.217 923917.6949 1814106.125 1807171.844 1477760.834 919370.04 1004159.721 2261521.422 2143214.888 2143273.247 2154693.775 1979303.328 2437748.495 3445606.735 2580978.285 2934870.504 1755443.032 2612101.979 1548566.541 3935939.926 1918374.681 1979565.508 2932179.888 3180628.53 3188153.37 2545478.965 2255655.896 194267.7555 320774.1786 0 0 0 450167.2223 1117128.842 1140369.453 1878156.899 962256.9342 1275984.365 1062226.071 1875791.77 2220620.666 1875506.574 0 1145500.697 1701937.51 2930732.705 3169259.975 1787381.051 1298993.968 0 2047342.787 1486599.801 1096616.414 1117731.746 2909755.978 2442944.533 1690084.485 1141962.557 1774270.312 3097514.962 4166186.937 2543885.902 1366473.306 3493777.507 1806420.157 2229504.517 2083153.976 2235381.833 1485110.508 2788715.716 1890302.535 1873433.77 547499.8657 357460.5985 0 690345.4914 C06620;C11930;C11931;C17139;C18664 dTDP-34-dioxo-26-dideoxy-D-glucose;dTDP-34-didehydro-26-dideoxy-alpha-D-glucose;dTDP-26-dideoxy-D-glycero-hex-2-enos-4-ulose;dTDP-26-dideoxy-L-glycero-hex-2-enos-4-ulose;dTDP-34-dioxo-26-dideoxy-L-glucose;Oxydemeton-methyl M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;2M+H Multiple NA;NA;NA;NA;NA 493.0409 79.9 4;4;4;4;4 493.0621_97 2571340.529 776986.9169 1302129.78 1544747.774 6710234.628 6591786.881 2794159.266 3242331.809 3273671.566 4549322.978 4505224.956 2950800.085 0 4574467.241 3194349.101 4352927.562 3111297.795 3225837.337 3463613.491 3051317.985 4022806.743 6283905.126 2886797.564 3975491.835 5909588.408 5910638.213 2474926.114 3988440.153 4357864.192 2992229.999 3848676.287 3850995.41 3421763.322 4065828.827 3486621.795 2116064.514 4451451.567 3175710.356 3407364.898 3492219.809 3688366.255 3289308.423 5835658.462 3995620.597 5394657.81 5641201.351 750342.4217 1005426.474 1084211.801 0 2096743.625 1667681.382 4826703.216 3782685.703 3760833.515 3260338.252 3627654.704 2406730.458 3732249.077 2648394.563 3028926.02 3769568.051 3549420.609 3127090.615 3608312.393 2822672.785 2788210.987 4085469.827 2556132.232 3009720.455 3729218.026 4623501.408 2757119.842 3030773.902 3742477.405 5475338.296 4382751.057 3422766.665 3850812.369 3628808.895 3034369.144 4511424.495 3990057.358 3096893.752 4764040.05 1482015.209 3254936.785 4239175.024 4736283.786 5081114.582 4321007.53 4684753.192 7813706.306 7343604.874 2813069.323 2282056.614 0 901653.3221 1015162.041 777278.776 4786625.128 4598661.355 3705908.42 3469494.902 2275543.279 4478947.153 3473892.386 5176119.657 6088243.978 3645748.128 2428651.446 4364572.03 4175190.394 4564009.026 3990042.891 4178583.051 4082807.555 3649175.24 4309265.225 4186198.494 4946395.795 4718545.798 4183875.111 3688030.29 2372392.914 2459045.525 3713726.53 3959566.125 4260498.102 2424942.627 3530808.373 3128983.54 3207704.952 4304264.602 3681491.419 4401928.555 4640194.457 3555028.382 3160142.486 4390847.495 5427980.104 4111757.018 1469587.66 1732769.126 670546.2524 940648.6191 1038355.341 1338444.469 5004875.643 5102875.767 4049205.058 3920558.067 4093017.932 4311140.641 4180171.538 2808689.901 4242884.318 2437433.285 3699351.448 2802249.664 3176058.093 6576893.836 3204018.997 4071852.87 2040009.902 3394091.995 4396923.163 4636426.771 4770048.486 3331747.56 3554492.761 3211020.933 3976119.025 3546347.193 4989727.389 3475663.837 3806356.738 3671748.772 6094575.259 1939374.403 2564069.926 3856199.536 4651259.139 5052402.698 4935355.779 3628116.511 4485105.364 1126159.079 1041085.144 1129293.2 2645181.243 - - - - - 493.0621 97 4 493.1116_110.7 0 40826789.13 34065303.36 23920824.29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14941264.18 13137111.03 9608876.715 3692277.76 35889798.3 35838699.44 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9582516.519 10265725.58 127626.5315 6258371.801 12331446.19 11033750.26 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3835714.049 0 0 5932082.955 0 5613613.628 0 0 0 0 3677889.957 0 0 0 0 0 3622175.536 8118568.984 6878269.498 5927183.715 8767298.126 16260204.79 15017626.12 0 0 4671021.188 0 0 0 0 6336932.776 0 3819322.775 0 0 7041528.503 9690499.535 6901384.061 0 0 0 0 0 0 7355946.452 7006469.251 0 0 0 7466827.433 9723352.57 5856446.062 0 8604625.287 0 5920690.407 0 0 0 0 5057293.652 4229198.633 7035752.589 7230584.512 10355531.01 4996611.054 C18901;C20641 Triflusulfuron-methyl;L-Threonylcarbamoyladenylate;L-Threonylcarbamoyl-AMP;TC-AMP M+H;M+H Multiple NA;NA 493.1116 110.7 2;2 493.1328_78.9 1913654.03 0 37948.01327 0 3202430.665 3489375.956 116819.6185 1505918.711 5940552.148 4611516.161 4644853.405 14083126.65 27989693.76 3205498.646 1732590.237 8504683.479 7335573.67 675410.1525 2006782.196 2468948.088 1873187.847 2934506.091 9730635.563 6301755.941 2632980.229 1357550.486 9733264.868 3400976.038 6188511.624 4246647.116 5283055.01 3005707.384 4212729.598 8594877.84 2771571.299 6359064.183 12499085.56 12935417.07 3740600.907 5637430.534 9280895.162 8440779.413 2006215.568 3502260.711 1518744.098 1953950.249 0 0 0 0 1442238.283 0 0 0 3805572.235 2977016.688 3732559.933 2942085.956 4140870.809 9333555.454 1959059.322 6353918.975 11369544.37 4429026.189 4390763.861 1972754.565 1935115.476 2770230.656 4979719.395 6626900.473 0 4399894.588 0 0 3852042.106 4733090.156 1573745.948 973314.7271 0 1793494.024 2549307.464 1513451.854 3360514.008 6840538.74 1500530.669 28690479.45 3601536.737 1193477.417 2954929.189 5476640.86 1775555.862 3153518.222 1739745.065 1959705.343 0 0 0 0 0 0 0 0 4876072.525 1500511.609 14657353.81 1795220.488 2442228.557 1752633.586 2574352.564 2741293.299 5721189.727 0 2151459.552 1615824.116 975022.6504 1671004.88 1793243.771 4397258.191 2361559.34 2577248.089 0 0 5875963.745 3557023.074 10179551.12 4401872.573 1710865.103 2955471.406 20648065.95 9742917.108 3821043.19 4530704.748 3312309.303 596477.1712 13480619.68 0 2118228.265 1152085.367 2240714.956 1814545.861 1034884.503 508099.8952 0 0 0 0 0 0 0 0 660623.4234 783552.2476 0 1607664.82 6185004.776 4549145.769 2076809.694 12574118.23 2930330.399 12076802.17 4664222.868 12827307.44 1995147.146 0 8922324.421 2252402.948 771581.3254 0 0 3908428.527 3148637.303 8225311.161 0 5036475.87 5833521.691 6094926.94 0 0 9622000.954 4112268.593 11643363.57 0 0 2860200.483 8318799.961 0 0 0 0 0 3485026.201 C10303 Aurantio-obtusin beta-D-glucoside M+H Unique NA 493.1328 78.9 2 493.2986_29.1 0 0 0 0 0 0 0 0 0 0 3217990.068 1360367.997 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3425492.222 0 0 0 0 0 0 3923424.108 2611635.522 0 3698587.085 0 2323161.165 0 3148188.986 2763087.175 0 0 0 0 0 0 0 0 0 0 0 0 0 618510.0406 0 2612687.827 0 0 0 0 0 0 0 2988412.698 3753015.485 0 1321716.55 0 0 0 0 0 2365499.252 5042944.487 4058486.654 0 4216714.206 0 0 0 4066264.293 0 0 2280704.995 0 3363975.23 0 2606148.498 2267873.661 4281571.309 0 0 0 0 0 1491659.724 0 0 0 0 2058792.366 2227583.176 1554531.635 1791945.706 0 5424254.294 5805075.49 2467648.908 0 0 0 3577622.226 0 0 0 0 2480893.96 0 0 0 1954159.068 2623444.773 0 0 0 3047989.281 4549002.187 1874994.116 0 3337150.796 5971237.744 5827284.033 0 2340740.5 1633939.909 3844804.302 3736390.464 0 0 0 0 0 0 0 0 0 0 0 3247657.775 1757905.276 0 0 2099197.292 1049925.428 0 0 0 0 3326500.564 2167507.48 0 2070522.573 4199915.555 2947928.102 0 0 0 4398168.895 0 0 0 3996020.962 0 4688742.557 0 6099274.329 6735922.655 0 0 3120836.65 3082394.299 0 1774059.996 0 0 0 0 0 0 C02628;C16905;C18557 2-Deoxystreptidine;NN-Bis(aminoiminomethyl)-2-deoxy-streptamine;Dolastatin 11;Milbemectin 2M+H;M+2H;M+H-2H2O Multiple NA;NA;NA 493.2986 29.1 4;4;4 493.3379_28.8 0 0 0 0 0 0 1613466.585 0 2105271.09 0 2084434.02 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17058768.13 0 0 0 0 0 0 0 0 0 0 1332310.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2185689.903 2897482.466 0 0 4688112.349 0 0 0 0 0 0 0 0 0 0 4317859.284 0 0 0 0 2545091.142 0 0 0 0 0 3123473.308 3008087.182 1996518.629 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11687844.41 0 3703472.309 1156478.796 0 3197785.843 3054015.891 4520349.019 3515818.912 5747383.537 0 0 0 0 0 0 3648106.439 0 0 0 0 0 0 0 5783041.41 0 0 0 0 0 2464124.667 0 0 0 0 0 0 0 0 0 0 0 2376442.433 0 0 0 0 0 11621112.06 14136357.13 2151275.637 0 2410940.293 0 0 0 0 2283769.708 0 0 0 0 1063888.12 0 0 1965049.203 4261525.206 0 1965630.262 5459911.218 0 2391467.294 0 0 0 0 1142820.963 0 0 0 0 0 0 C10808;C14486 Imperialine;Cevan-6-one 320-dihydroxy- (3-beta5-alpha17-beta)-;Kashmirine;Peiminine;Norethindrone enanthate;Norethisterone enanthate;17alpha-Ethynyl-17beta-heptanoyloxy-4-estren-3-one M+ACN+Na;M+2ACN+H Multiple NA;NA 493.3379 28.8 4;4 493.3532_27.2 0 0 0 0 2958330.256 0 8337510.632 11567425.56 14805073.45 12543404.33 13519038.09 16790075.73 19512998.48 12835924.15 12475949.27 13279527.97 10670227.94 11994552.81 17291258.74 13810731.28 13941047.27 13868431.01 4822540.175 19105127.42 3094980.687 0 13485689.05 23462189.22 10506544.69 43797702.78 17637090.41 13158883.74 6635377.307 11310380.28 12785007.8 47348274.47 12498014.54 10867757.91 9575123.991 14950460.79 13266774.71 10960083.05 10577620.2 11764877.58 2902080.204 0 0 0 0 0 0 0 0 0 18191971.41 9217332.336 0 15124980.36 16922095.22 14554401.25 15152262.3 14037630.53 18746814.15 11369351.44 14707397.68 20972251.43 19767019.26 9900351.588 16770753.38 11362828.44 35689618.22 25628711.72 0 0 14685794.75 22595574.88 22124805.29 12071671.6 14461458.58 11144103.99 18166934.26 11976473.54 23401709.92 14408231.39 21068569.51 12071578.36 14934987.94 14888866.54 17225110.04 12936292.17 10612434.53 16379219.25 0 0 0 0 0 0 0 0 0 0 11859531.08 19125599.83 8542541.01 9507466.702 20986564.45 30481446.32 34939781.92 15067929.91 12415060.87 11686701.89 16372762.78 20024054.99 22684475.19 14449015.59 19807173.71 30214072.59 16317541.06 16597699.87 0 0 12359387.16 12280260.46 13637898.38 8402932.974 12533064.73 13110594.25 15238770 10317189.6 12610993.01 11587026.63 24001797.01 22040274.63 9834658.727 9148928.466 10840624.22 12658041.39 17551568.41 21536701.94 0 0 0 0 0 0 0 0 1427813.529 1157012.67 15984276.31 12017605.45 11727205.42 9319893.17 13352216.68 8922278.729 37789108.22 42641300.35 20410605.97 11226004.89 17010075.57 14918055.29 0 9584534.3 19026526.45 15476724.77 22125429.9 1153524.307 2085710.498 15321426.59 13171250.44 23797080.55 13675706.35 15012745.24 17352369.08 15450161.77 14106378.87 25701396.08 14090774.68 13459695.66 15149163.28 15238527.25 12827571.85 9639736.672 6585275.483 1328688.403 0 0 0 0 0 C05150;C07528;C10764;C10775 Teleocidin B-1;(4S7S10S13R)-13-Ethenyl-13457810111213-decahydro-4-(hydroxymethyl)-81013-trimethyl-710-diisopropyl-6H-benzog14diazonino765-cdindol-6-one;Mepivacaine;56-Dehydrolupanine;Multiflorine M+ACN+H;2M+H;2M+H;2M+H Multiple NA;InChIKey=INWLQCZOYSRPNW-UHFFFAOYSA-N;NA;NA 493.3532 27.2 4;4;4;4 493.3668_26.7 0 0 0 0 0 0 2057103.998 3688447.784 0 0 3874209.583 5863768.264 0 4512819.223 0 0 0 0 0 0 0 0 0 5046376.764 0 0 3181546.651 0 0 0 0 0 0 4452652.766 7490888.804 0 4676566.121 0 0 0 4356054.451 3878705.474 3966869.871 3238417.507 0 0 0 0 0 0 0 0 0 0 4780065.679 2690524.251 0 3307882.256 4612702.256 0 3731044.17 3611620.896 4242163.376 0 0 6056390.684 4294051.893 3335746.318 4934790.102 0 6431667.016 0 0 0 3189508.872 0 0 0 3719529.789 1710840.772 0 3343302.527 6315787.397 0 4802051.95 2271658.265 0 2567359.219 0 0 2814728.629 8306804.937 0 0 0 0 0 0 0 0 0 0 4066006.22 5444890.008 6025780.041 2631481.991 0 6113725.086 7715843.781 4037305.848 0 3600647.252 0 4168332.347 0 0 0 0 3721663.555 4183872.683 0 0 3164848.415 4871502.162 0 3754356.634 0 3515347.398 4474258.583 3096647.75 0 4347410.999 0 5809843.128 0 3136793.171 3709429.191 3434921.845 9726403.517 0 0 0 0 0 0 0 0 0 0 0 4343799.777 4825391.291 0 2219634.874 4693861.347 2622225.226 0 0 0 0 4044068.972 2247498.18 0 0 5651247.176 5456981.321 0 0 0 0 0 0 0 4046004.236 0 0 4377009.561 8896615.535 0 4583592.247 0 4827736.501 0 0 1707821.679 0 0 0 0 0 0 C14495;C17044 Eburicoic acid;Pachymic acid M+Na;M+H-2H2O Multiple NA;NA 493.3668 26.7 4;4 493.4084_19.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86225.58675 92501.55171 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124443.2227 95705.13788 0 0 0 0 0 1713168.348 0 2963481.195 0 0 0 1985305.316 0 0 0 0 0 0 104492.0019 90230.71085 1340179.988 1476292.452 2300187.124 894802.2257 1636407.256 581616.597 233351.6698 246048.1923 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241289.4204 237044.5338 2566566.666 0 0 0 0 0 0 0 0 0 0 0 0 0 298435.4068 0 0 0 263589.7808 257689.4724 1263319.082 0 284331.6788 377463.541 1008585.294 1599782.425 366195.4972 365822.898 0 4983915.731 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 710513.1212 384682.9931 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 493.4084 19.6 4 493.6757_25.2 0 0 0 0 0 0 0 513431.0319 810833.4319 554678.5696 1207543.139 814643.6115 1029891.925 1265331.037 875119.5367 1000168.891 312898.2764 904107.9725 485944.158 840402.8852 0 355473.4363 0 891590.6755 0 0 6170384.404 1302530.35 614916.4499 0 1270806.173 0 0 0 871977.762 0 755919.5086 1758127.347 216439.6769 5616305.113 1026598.344 453943.6194 2287007.082 428222.2449 0 0 0 0 0 0 0 0 0 0 2172471.01 535059.53 0 682019.955 588162.8943 531842.5357 885175.1618 200273.669 0 271988.1524 370964.123 848574.1989 587451.6979 2716995.297 380367.9525 3596977.508 1814892.772 559072.1938 0 0 648351.4382 3077489.98 0 2784857.249 295398.8474 3449216.313 929502.755 525800.9313 3566408.41 1162724.057 612236.7813 2074786.811 650159.606 0 1144685.165 1747575.567 313278.4202 345800.9175 0 0 0 0 0 0 0 0 0 0 561178.8968 1313597.363 0 676916.7846 3085422.425 1561947.695 3280765.929 910770.8935 0 0 0 0 1401304.468 527978.4546 1009158.217 884448.8555 1385955.576 3613025.811 0 0 3191149.685 957707.4237 1614104.41 3227327.94 0 0 0 0 0 3480637.036 2719170.175 1913277.388 0 2234897.642 1617135.018 4918365.458 0 1105561.751 0 0 0 0 0 0 0 0 0 0 0 0 3368330.016 585000.0747 778351.1333 954451.184 0 0 663446.7441 0 1635928.295 0 0 0 0 1394964.359 1620129.77 0 0 1627481.869 0 4331653.346 853862.4407 0 0 3046117.378 0 4513994.615 1553738.159 1386683.466 0 2453949.551 1271541.31 0 0 0 0 0 0 0 0 - - - - - 493.6757 25.2 4 493.8222_53 0 4338339.72 814037.6288 920144.1883 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 524220.2993 824114.6633 0 0 1455684.209 1437749.66 1530583.534 1103636.501 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 980242.6292 1460937.372 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2607112.959 1821488.081 1424499.539 0 0 0 1025312.126 1152830.402 2128895.274 1496847.55 0 0 0 0 0 0 0 0 0 0 0 0 0 614029.1783 0 0 0 0 1417129.388 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1585335.371 894571.9347 0 0 0 0 0 0 161361.0473 135290.8087 0 0 0 0 0 862614.2058 0 0 0 0 0 0 0 0 0 0 0 1329816.865 539094.0426 0 0 0 0 0 0 0 0 0 0 1708392.505 1035974.045 0 0 0 0 660702.3354 1084442.868 0 0 0 0 - - - - - 493.8222 53 4 493.8533_33.9 0 0 0 0 0 1973224.347 4050257.952 5656482.031 6556804.851 7064688.336 8564500.423 8863114.636 8350139.932 6919707.123 6635183.444 5505923.06 3703170.358 5320074.87 6134151.221 5367540.293 7000955.558 7101439.21 2073934.21 9048623.7 2684146.428 0 5910611.413 10664092.78 7123919.039 23871232.59 7678978.722 5801557.955 3923468.355 6887247.773 8011806.729 24947854.1 7128785.446 5299305.947 6219820.005 8072080.778 6398195.456 7126296.231 8519873.526 7747990.614 2274471.497 0 0 0 0 0 0 0 0 0 11937453.71 3323219.525 0 9196874.58 10591055.73 11076209.53 3862977.659 5957412.597 6444629.937 4067970.494 4721651.557 10607455.88 9166913.586 6182767.06 6876319.842 4176176.641 13066066.49 5449220.314 0 0 3848650.441 10440884.02 8771383.124 5236120.128 5182370.99 7227433.056 10771077.15 13268919.51 11962686.85 3965040.734 8627655.403 10800814.03 7952114.951 5836535.808 12585023.56 2084438.407 6810701.969 13229054.06 0 0 0 0 0 0 0 0 0 0 7563173.929 8105576.64 2980737.165 6250280.566 7746392.99 13146589.42 16624083.6 6593477.454 4021670.463 6273789.713 8830710.557 10679571.06 11628755.44 4116187.438 11214081.2 10864888.17 7453999.347 9650158.026 0 0 8169062.085 10523546.08 7863251.518 4074482.15 4844601.933 10209184.47 8172593.379 5991598.49 5033479.752 8688495.549 8088657.386 7950554.527 8558571.506 9414867.885 4308643.617 3901629.787 7539323.329 8877994.501 0 0 0 0 0 0 0 0 1110657.599 1149368.711 8089682.571 6236146.82 6099237.836 6312495.544 8939063.099 4132577.676 21075659.85 24056789.4 9406317.96 2986693.574 7827676.572 6177623.575 0 4505521.143 8560423.918 6541615.81 8471394.063 0 0 6387400.586 5451526.487 9450977.458 6959736.279 8708212.615 7581883.342 7340569.058 8433277.153 13158244.9 7332750.078 7746134.587 9316296.803 7511146.108 5134502.253 6361148.612 2621895.564 0 1135798.882 0 0 0 0 - - - - - 493.8533 33.9 4 493.8821_48.5 0 0 0 0 941289.9151 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24956.75982 0 0 83797.29981 0 0 0 0 0 4118258.401 2439780.065 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 698213.9872 0 0 0 0 0 0 0 0 0 0 0 0 0 2300661.318 0 0 0 0 793389.053 0 1461664.18 1895976.387 2584910.721 3636707.71 2800449.33 1323071.687 83157.33408 0 0 0 0 0 0 0 0 0 0 0 0 0 0 840490.4619 0 751356.4687 0 0 216600.566 58522.88711 0 0 0 3995730.609 0 0 0 0 0 0 0 0 0 0 0 3863709.415 0 0 350497.0586 252847.771 3258204.793 1340121.936 3689053.861 3136465.667 814608.3753 1860299.882 220148.1064 289330.3867 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312567.2413 243621.1392 0 0 0 0 0 0 0 0 0 0 2038645.613 0 3529358.361 0 0 0 373674.6743 259804.9712 3716380.946 3651629.396 3851338.779 0 - - - - - 493.8821 48.5 4 493.9368_68.8 2365654.341 1217378.565 1374629.129 1486448.561 2279337.445 2339878.288 664606.3753 0 0 475852.1495 650856.7314 665655.616 2580258.032 486766.5082 540965.6047 1082754.184 295034.4679 0 0 561261.797 723314.7377 1500931.385 1747238.171 0 2095662.871 1959535.357 817872.8305 929060.1412 725010.5942 0 460935.6984 3828972.105 483423.1101 902179.017 912525.406 702255.8394 1159443.242 991537.0737 686255.2533 789100.9793 829702.3558 1220667.743 0 773034.8995 2226542.839 2166165.999 1574585.322 1550989.886 1471682.96 1774593.338 2019174.679 2164748.085 1198928.081 1205021.073 0 380761.7642 0 0 0 1801088.322 664818.1817 741010.6069 922726.7139 1332880.911 0 496611.7672 0 1646224.981 916721.5077 671072.8829 128843.1335 157823.5378 1096846.507 1033611.073 0 0 0 482212.9599 0 0 493048.9554 0 1164470.049 0 1142991.821 3323034.426 758971.3596 0 0 794212.5293 0 0 2221253.506 3261570.869 2696472.766 2722939.45 2012118.359 2453367.288 2017693.952 1502645.461 1013004.393 1319767.237 0 0 2108612.536 0 709855.3455 0 1144056.803 627584.4288 0 448784.5354 509003.5598 0 496688.5773 0 550198.4418 517235.4511 0 878652.0654 935522.0332 991025.2568 431154.5635 1090061.645 649841.066 0 814682.3032 0 1065384.065 2230882.052 0 0 1250302.31 921739.172 1795084.155 495377.2571 0 0 582691.3761 0 2281012.767 2175968.875 3764535.144 1580952.705 3349611.713 2343447.024 1694662.484 2089890.081 1188343.64 1965783.678 457998.2431 0 0 0 593934.778 0 1078293.724 1985800.468 934940.4425 0 892409.3841 1836360.635 766093.9234 0 0 692096.3154 0 736974.3595 977898.145 0 0 0 512282.4132 428933.3771 677705.8753 310988.9207 294484.183 0 1304858.41 741619.1027 0 0 630548.8484 298618.9047 651006.9176 1629279.507 1587387.972 4039958.136 1957279.477 3064117.388 2460301.661 C18431 Iodosulfuron-methyl-sodium;Iodosulfuron-methyl sodium salt M+H-2H2O Unique NA 493.9368 68.8 4 494.018_24.9 0 0 0 0 0 0 0 272304.7737 1237003.591 411893.0802 687257.3005 0 1690687.329 808141.2658 1119239.515 0 0 729388.8017 757609.7551 2198810.687 240411.8775 0 0 2638213.26 0 0 0 2291925.539 0 0 0 0 0 0 0 0 0 0 386908.9746 0 162703.5417 0 0 1196513.505 0 0 0 0 0 0 0 0 0 0 891551.8874 407111.6599 0 161839.1892 926330.7603 666957.3853 468249.9109 332829.6554 0 0 592482.9698 1347423.593 582379.6891 282031.9922 281129.9236 189889.8986 1119036.517 233797.5466 0 0 721164.1206 1060203.238 2348258.062 779188.5186 2481155.091 98312.21091 469756.9426 632153.0462 3751760.68 354767.9168 912011.6014 362119.9073 2206940.595 905770.3134 163072.8839 0 368983.3246 279333.3321 0 0 0 0 0 0 0 0 0 0 1327132.99 937354.7279 0 0 3971800.038 738410.6156 1282021.965 1386286.952 554598.9662 2936008.484 1635467.263 864040.2921 1630016.546 0 556248.3322 723651.6379 411575.8113 0 0 0 1046537.655 452434.9302 713882.2565 991270.1036 670760.5754 554528.5994 0 789579.11 328902.5958 562415.3476 1390582.675 528040.7966 94708.08531 766670.4752 831524.6609 302450.8785 0 236090.3801 0 0 0 0 0 0 0 0 0 0 867808.9861 662886.6928 499718.2293 549915.9913 620008.4574 0 0 0 466341.7549 376366.7085 550297.2659 615735.3259 0 0 0 5521439.953 638188.1963 0 0 826270.092 0 845008.6432 931639.3435 791247.9005 0 948948.3462 800361.2979 1170278.186 772354.1066 976439.8767 464430.3477 771067.5746 484142.5824 986946.6574 0 0 0 0 0 0 0 - - - - - 494.018 24.9 4 494.0566_98.8 0 0 0 0 378319.2653 447820.2099 152223.6736 252465.7396 160798.9036 251445.8412 223715.0149 0 0 404621.5198 190313.199 0 0 187636.6135 0 171928.7736 210616.512 307916.2224 0 0 164945.5154 135427.7655 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147137.7696 233808.7501 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 47119.70523 60217.82898 0 0 314147.8326 0 0 182152.9149 0 0 0 0 0 0 0 287529.6192 534601.6463 458344.0248 0 0 914090.5569 574772.4787 0 0 0 0 0 0 111786.2963 66974.86521 0 168098.608 0 469291.1205 0 0 0 0 0 0 0 0 239693.0627 0 0 0 237667.8483 257172.6005 272536.1639 146204.8835 204649.4537 0 0 0 0 0 0 0 783063.3349 0 0 0 0 0 0 79198.95118 0 0 461367.9511 0 0 0 0 0 0 0 223283.1986 206285.6311 0 0 0 402919.0325 0 568394.2014 0 0 0 0 0 0 0 0 0 0 0 0 214928.4539 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C17250 Glucolesquerellin;6-Methylthiohexyl glucosinolate M+2Na-H Unique NA 494.0566 98.8 4 494.0741_98.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 527744.8144 523115.861 0 0 0 0 0 1767767.046 0 0 0 0 0 428057.7631 0 472873.252 0 0 0 0 456585.3142 499918.2323 0 0 0 555794.2936 0 0 0 0 0 0 0 0 0 0 0 0 621264.3127 0 0 0 0 0 0 0 0 0 513724.3941 636563.7842 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401609.8611 540216.3305 0 0 0 0 0 0 0 0 0 0 0 0 0 936430.2957 0 609834.4838 0 0 0 389791.6021 0 0 0 0 0 0 555854.6237 502949.2983 0 0 787256.5044 670957.5724 0 0 0 0 0 0 0 0 0 0 0 0 0 583321.1041 568504.149 0 0 0 0 0 0 0 829604.8885 0 0 0 0 0 0 0 0 403859.9064 713730.5971 0 0 0 0 C08160;C10983;C12318;C17093;C19370 Bicalutamide;Cyhalothrin;dTDP-3-amino-236-trideoxy-4-keto-D-glucose;dTDP-3-amino-236-trideoxy-D-threo-hexopyranos-4-ulose;dTDP-3-amino-4-oxo-236-trideoxy-D-glucose;dTDP-3-amino-46-deoxy-34-dehydroglucose;CI Acid Orange 3;CI Acid Orange 3;2-Anilino-5-(24-dinitroanilino)-benzenesulfonic acid M+ACN+Na;M+2Na-H;M+H-2H2O;M+H-2H2O;M+ACN+H Multiple InChIKey=LKJPYSCBVHEWIU-UHFFFAOYSA-N;NA;NA;NA;NA 494.0741 98.2 4;4;4;4;4 494.1683_78.6 1385898.977 0 0 0 1533398.255 1629083.335 0 699196.6538 3337587.081 3305891.443 3773703.525 5513377.543 8669571.089 1745495.768 1319213.125 5050435.493 4085749.611 0 1308234.211 2400087.25 2444583.353 3538774.291 2197207.334 2234966.435 1852343.688 1306985.055 3959358.426 2540890.433 5119002.166 3395674.921 4486739.909 1549768.059 3328933.182 4060886.643 2259551.42 3462427.612 5807801.77 8953632.605 2617913.228 3616282.832 5438293.871 7153985.257 2334965.258 3944969.619 1658050.028 928131.0355 0 0 0 0 0 0 0 0 2174755.864 574022.6598 1874199.75 1072542.985 894898.9829 6652230.527 1626374.19 2498935.329 6209947.792 3293145.723 3831459.841 1716198.493 0 4907028.571 3830202.163 6014534.078 2158902.089 679801.867 553327.9671 0 3420236.612 2849519.503 1681017.413 2096289.484 920302.206 3076644.445 3076018.057 1604441.228 4223746.389 8683921.233 2176799.285 10278835.53 3160229.797 1952815.679 1444071.711 3946564.378 1209147.774 3116781.872 1470501.344 1302889.349 0 0 0 0 0 632114.0534 1530528.967 1095930.95 2702392.463 853700.9973 6339824.38 1163594.957 3217233.002 970582.0933 1544563.25 0 6094801.871 1718704.193 2195772.576 2582467.555 2606862.382 1765657.979 1456017.42 2964387.674 3237790.495 2934619.664 1121807.857 0 4061384.118 3381959.792 7446464.925 3148005.404 3487817.24 2174705.993 9182463.414 7853637.888 2422686.083 3303605.191 4981767.39 1056330.076 9115271.316 1333708.371 1732842.296 2980412.84 2184138.736 1100907.443 1319052.885 1340649.579 0 0 0 0 0 0 0 0 248101.2249 0 471799.9145 31558.84157 2367796.595 2310744.003 2452471.264 5696237.781 2475303.171 5087480.721 2557233.038 7542511.88 1971159.756 3318188.244 3390012.218 3403441.926 777949.2274 0 0 3097970.022 3857854.944 5182374.422 0 3078665.472 7648738.59 6965364.266 3094117.637 2547356.085 6555170.906 2941875.799 6223925.677 4308047.566 2836072.158 2742821.715 5599040.464 738339.1111 720870.3493 0 0 0 2031006.171 C13269 Aspoxicillin M+H Unique NA 494.1683 78.6 3 494.324_41.7 168417176.5 172614388.5 145787416.7 144835958.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13381442.73 0 0 0 0 0 132853967.4 140992594.4 182400627.7 173754511.7 166494748.6 163354441.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149683954.9 144274218.6 161497861.9 161585246.5 141411516.3 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611246.894 1839479.275 779716.9645 2175343.673 868896.548 2354844.371 0 0 1134019.788 1809530.496 2679272.644 1855678.74 1020553.961 501158.2112 826360.9445 1597486.921 1434114.224 541233.7666 1468830.856 1153557.828 915058.9105 0 0 948132.8912 0 2143279.211 1671716.276 481050.0611 1527297.098 0 0 0 851712.0157 554485.0163 1880626.208 247556.2402 568394.2875 2008237.239 1758226.368 529695.9049 624254.788 401429.3264 0 145646.0312 0 360363.6809 374276.5884 344321.48 428796.0714 0 1486071.326 748124.7269 0 0 2057660.537 1493604.924 1714392.152 888206.4838 1949923.004 1476690.577 0 984852.9049 1071250.539 1637757.232 1117126.776 1710301.066 1750427.818 413983.1607 303983.8341 1710153.208 1845367.983 0 1935145.094 1710681.424 0 1819578.068 2215675.394 853865.4667 1367172.681 2023101.483 1808946.244 1659940.526 2306797.51 722976.7788 1986731.709 600509.907 539595.0438 1129555.393 441585.0463 347317.9195 753076.352 0 0 557664.8847 0 442810.362 563381.148 1359819.22 2754347.093 0 916476.7736 0 1462487.367 1554873.902 0 471433.1116 1260347.491 2845311.591 1025588.069 1001085.922 620804.2167 1951176.336 2019289.263 1445624.661 1604426.031 419028.1943 487473.4065 952342.2279 1165567.219 988401.0358 1000457.687 2004576.465 1729291.207 0 0 0 1159374.477 1551394.523 0 0 2109376.599 913318.3355 1440574.284 512873.9243 983179.8301 520725.6272 647078.2786 0 0 0 0 0 0 538174.155 391162.5457 0 1429337.007 1920629.335 1646002.494 637262.4302 749319.4582 0 0 996027.1441 0 0 1497006.911 1113885.983 1384485.219 0 961920.3469 1920672.915 442763.2909 340842.8706 0 741135.6399 1503326.07 1203938.2 1779737.964 2754824.467 2777386.912 1712520.714 0 0 2369109.439 1777593.227 1361068.598 0 0 0 964010.463 576473.7742 0 0 0 0 - - - - - 494.973 69.9 4 495.0183_27.9 0 0 0 0 0 0 1456063.85 2060887.485 2491142.945 1506937.57 2139683.528 1896965.171 2537487.202 2078741.462 2853369.008 1864466.93 2420546.522 2316069.593 2023812.663 1562146.299 895707.1193 1984245.675 0 1706936.964 0 0 0 0 0 8624829.96 1809183.473 832554.2781 0 2024585.16 0 4740838.51 0 1019736.722 970084.2653 1766637.459 1677034.685 1057457.283 1999773.267 935857.8607 0 0 0 0 0 0 0 0 0 0 3585150.011 1598140.794 0 1526693.883 2819414.765 3286436.161 1302133.989 2224353.818 2476442.234 787079.0322 955290.7901 2261664.304 2818725.61 0 2389010.599 1197608.424 3914208.635 4176331.53 0 0 1551575.74 1348740.042 2342473.126 1278665.103 1715654.809 0 1421762.801 1303056.837 6558621.718 2644644.302 2769688.323 2011233.734 1573181.412 1865968.313 2682266.379 2236208.835 1108307.798 1594311.497 0 0 0 0 718794.0678 1217394.422 0 524086.7448 0 0 3087966.953 3957051.094 0 958824.0684 3490515.564 3468287.025 3660841.909 3682826.1 432917.3327 1001523.191 2107218.608 2863214.985 1812102.887 2021572.62 2412114.634 4863193.51 1973786.056 2414257.668 0 0 1642101.888 1235269.925 1394584.265 1860474.531 1938084.824 0 3217325.661 2225286.119 0 2278866.475 3281647.201 4708889.235 0 1753900.258 1627881.216 2473441.313 1564343.176 3640087.157 0 0 449944.4014 577777.7366 1067854.052 1394230.69 855400.0719 0 0 0 3060862.296 2081784.803 1033697.376 1422802.686 2520296.66 2377522.443 9775360.416 3039392.532 3213758.227 1306696.792 2177312.071 3635495.784 0 929798.6607 0 2880545.359 2170558.775 0 0 0 2169082.1 1641160.304 1664399.058 1889104.113 3624816.768 1625102.9 1480507.149 4462179.536 0 1998673.531 1374444.003 2743026.625 0 2026411.764 0 0 0 915256.8871 725523.5068 0 0 C06641;C08070;C14611 Bis(4-chlorophenyl)methane;DDM;Miconazole nitrate;1-Chloro-2-(chlorophenylmethyl)benzene 2M+Na;M+NH4;2M+Na Multiple NA;InChIKey=BYBLEWFAAKGYCD-UHFFFAOYSA-N;NA 495.0183 27.9 4;4;4 495.0341_25.2 0 0 0 0 0 0 0 0 0 0 0 0 0 1486055.986 0 0 0 0 0 0 1651775.578 3004828.788 0 0 0 0 0 0 0 0 0 1961725.812 0 1978873.241 1175709.168 0 0 0 0 0 0 0 0 2105140.539 0 0 0 0 0 0 0 0 0 0 0 812087.1814 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3073215.003 0 0 0 0 0 0 0 2334276.217 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2380180.536 0 0 0 0 0 0 863868.8619 3165823.501 0 0 0 0 0 0 2208945.237 0 0 689823.5408 0 0 0 0 0 0 0 3257856.255 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1603734.101 0 0 0 0 0 1280828.976 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1953595.93 1384257.521 0 0 2604849.239 0 0 0 0 0 0 0 0 0 0 0 C08051 Sulfacetamide sodium anhydrous 2M+Na Unique NA 495.0341 25.2 4 495.0382_79.7 0 0 0 0 1899952.959 1950860.458 547168.9939 521193.8209 1087800.838 952810.5775 1193639.122 0 0 1154193.752 506438.1944 1376035.783 967896.6263 442853.9973 558997.8043 448494.7956 1089404.943 1637649.011 949264.0283 981416.3611 2078293.139 1956766.947 0 0 1151476.578 526200.4586 1126027.935 849674.6573 930353.8654 1109433.026 1023356.368 0 0 1369134.197 991762.8677 505078.7137 1249354.085 1341675.188 1486592.16 1168109.023 1758119.588 1993056.708 0 0 0 0 0 0 706147.1196 924714.0732 309784.3747 603644.9082 625291.6343 469554.0083 760159.8287 78939.30166 527030.8299 821095.5397 1700218.477 1663235.023 1179828.588 630051.5542 825699.9531 1120426.574 1291698.932 1046944.94 1027362.057 1266931.394 942684.9133 981743.3688 1175987.225 1721918.147 1142099.653 674445.1844 1549031.134 614208.4213 730113.1463 1188425.836 1127272.654 1656427.405 983557.2143 137388.8098 883753.4541 1346361.444 1385041.461 1876690.921 915547.9809 1108323.666 2209959.384 2139731.751 0 663492.7867 0 0 353403.6969 0 761272.2918 725389.9413 912829.2058 864177.3418 0 1068934.526 1166600.005 1400090.751 1152830.61 0 927780.8678 862065.474 907120.3071 292075.8831 86608.13156 1077403.987 745997.0371 1080710.625 1032962.492 378875.8928 657686.4253 795275.1747 1554756.828 666448.2191 444551.4035 1609073.827 864376.9732 1726399.338 0 0 1306854.46 1134571.016 1805827.86 1094082.051 1782435.841 1172729.079 1123079.057 1850395.04 1835151.045 1973967.765 1704545.516 1245752.363 0 0 0 0 0 0 590310.171 608464.967 1285086.615 396466.8544 608508.7428 845908.5817 1166638.189 1304845.752 0 0 342790.2865 788325.9627 1864270.499 2023196.208 0 549012.453 0 1178650.887 1113138.464 658358.114 531403.5504 1354107.193 1483503.927 1162922.461 565712.2097 845577.3639 1765462.638 2200813.04 1575966.32 527140.3347 2450827.857 1251066.267 767654.4909 1463246.441 1112171.192 0 1361354.848 1159795.533 1214280.794 0 0 0 0 C08051 Sulfacetamide sodium anhydrous 2M+Na Unique NA 495.0382 79.7 4 495.0547_84.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 679928.8031 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 536499.534 0 0 0 0 0 0 0 573644.4332 0 0 0 0 0 0 0 0 0 0 809193.6866 576081.0826 0 0 0 271053.8384 0 0 0 0 339800.588 0 0 0 0 0 0 0 0 0 840611.0745 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 935298.174 0 0 747880.7224 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 35369.94868 0 0 0 0 0 0 0 392333.4366 0 0 0 0 0 0 0 0 0 0 0 0 0 1102596.223 1432356.896 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1548590.821 0 0 0 0 0 0 265207.8041 0 0 0 1200353.111 2068912.543 0 0 0 0 0 301029.3344 0 0 401214.4206 411288.1114 0 0 0 0 0 0 0 0 458109.0288 0 0 0 0 412087.8399 0 0 0 C00018;C06622;C06626;C08102;C11909;C11922;C11927;C11928;C11932;C14094;C14095;C15359;C18029;C18563 Pyridoxal phosphate;Pyridoxal 5-phosphate;Pyridoxal 5-phosphate;PLP;dTDP-4-oxo-26-dideoxy-L-allose;4-Ketoanhydrochlortetracycline;4-Ketoanhydro-7-chlorotetracycline;4-Oxoanhydrochlortetracycline;4-Dedimethylamine-4-oxo-anhydro-7-Cl-tetracycline;Cefamandole nafate;dTDP-3-oxo-46-dideoxy-D-glucose;dTDP-3-oxo-46-dideoxy-alpha-D-glucose;dTDP-3-dehydro-46-dideoxy-alpha-D-glucopyranose;dTDP-4-oxo-26-dideoxy-D-glucose;dTDP-4-oxo-26-dideoxy-alpha-D-glucose;dTDP-4-dehydro-26-dideoxy-alpha-D-glucose;dTDP-4-keto-26-dideoxy-D-glucose;dTDP-4-oxo-26-dideoxy-L-mannose;dTDP-4-oxo-26-dideoxy-D-allose;dTDP-26-dideoxy-L-erythro-hexos-3-ulose;dTDP 1-ester with 26-dideoxy-L-erythro-hexopyranos-3-ulose;2-Carboxy-2-hydroxy-8-carboxychromene;2-Hydroxy-3-carboxybenzalpyruvate;3-(3-Carboxy-3-oxo-1-propenyl)-2-hydroxy-benzoic acid;6-(Dibromomethylene)-17beta-hydroxy-androst-4-en-3-one propionate;dTDP-3-oxo-26-dideoxy-D-glucose;dTDP-(26-dideoxy-alpha-D-erythro-hexopyranos-3-ulos-1-yl) ester;Bensultap 2M+H;M+H-2H2O;M+ACN+Na;M+H-H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;2M+Na;2M+Na;M+H-H2O;M+H-2H2O;M+ACN+Na Multiple InChIKey=NGVDGCNFYWLIFO-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 495.0547 84.6 4;4;4;4;4;4;4;4;4;4;4;4;4;4 495.0623_88.8 2263473.329 0 0 435063.6783 5898391.074 5163071.733 2321369.594 2292791.092 2011482.678 4892277.904 3774157.004 2181499.28 1660553.589 3614577.777 2281336.656 3814326.404 2114528.989 1502848.036 1267762.649 1211423.654 3154076.131 5982471.58 2323280.077 2121653.8 4307999.612 5425039.068 1408573.839 1789810.434 3871609.098 1946105.312 2719409.874 2722332.031 3138346.707 2873338.964 3041859.089 0 1455536.126 3125629.219 1650753.512 2676526.346 1797200.988 4881872.336 5318143.574 1845641.026 5205560.236 5386734.236 0 0 0 0 1115881.253 1411131.745 2593091.06 1804806.319 2660859.058 2032102.197 2112889.386 2792789.096 2500200.185 2410732.419 2351185.152 2154739.507 1110096.155 2285133.938 2820804.94 3335723.063 1836891.733 1599388.458 2658934.318 3208604.874 339384.2892 3732153.781 2603674.618 2692844.887 939653.327 5439878.802 4336430.881 2533462.619 3692499.119 4148926.489 2899140.597 2457727.034 4142412.082 4347682.659 4590226.241 2261394.154 2204034.187 3053249.915 2321912.787 5100238.369 4150851.229 4933997.751 6533683.776 6248430.634 1357999.719 1599817.759 3907640.473 0 0 0 2930331.548 2058627.618 3568967.148 2911067.552 663832.4104 1728551.551 3192684.716 3318406.645 3224849.762 1352499.461 2518495.349 3422552.769 5790212.359 3708604.087 3326810.59 2914351.014 3056451.622 3742571.409 3799809.306 4010492.052 3216283.126 2206146.908 3575380.782 2878410.141 2360944.793 2696373.322 3728243.54 4500542.694 4286546.85 1868125.538 5208923.798 3132159.066 2969800.533 3717504.69 5171333.121 4068056.966 2832608.459 4050600.765 5406557.723 927113.4907 4072073.152 2918755.532 0 1612562.074 331995.3532 350635.0175 1037102.441 244344.3893 3105054.644 3152413.745 1711746.424 2899621.73 3355382.472 3488702.495 3509249.895 4081329.775 2870865.172 0 2567431.979 2472284.535 3738719.146 4032463.956 3923757.014 2706463.818 1859444.808 2088616.629 3620566.908 3117952.325 3074225.135 2713602.456 2780170.441 3602868.947 3190782.023 2782633.981 2055038.118 6308136.162 3501334.608 3083946.026 6115495.477 1811656.626 3307506.792 3307690.199 4293103.329 4176445.519 4981511.405 1923915.258 1633666.824 863745.5239 0 0 0 C06622;C10593;C11909;C11922;C11927;C11928;C11932;C12278;C17092;C18029;C19688;C19698 dTDP-4-oxo-26-dideoxy-L-allose;Exserohilone;dTDP-3-oxo-46-dideoxy-D-glucose;dTDP-3-oxo-46-dideoxy-alpha-D-glucose;dTDP-3-dehydro-46-dideoxy-alpha-D-glucopyranose;dTDP-4-oxo-26-dideoxy-D-glucose;dTDP-4-oxo-26-dideoxy-alpha-D-glucose;dTDP-4-dehydro-26-dideoxy-alpha-D-glucose;dTDP-4-keto-26-dideoxy-D-glucose;dTDP-4-oxo-26-dideoxy-L-mannose;dTDP-4-oxo-26-dideoxy-D-allose;dTDP-26-dideoxy-L-erythro-hexos-3-ulose;dTDP 1-ester with 26-dideoxy-L-erythro-hexopyranos-3-ulose;Copper gluconate;Clionamide;dTDP-3-oxo-26-dideoxy-D-glucose;dTDP-(26-dideoxy-alpha-D-erythro-hexopyranos-3-ulos-1-yl) ester;2-Imino-3-(7-chloroindol-3-yl)propanoate;7-Chlorodehydrotryptophan;34-Bis(7-chloroindol-3-yl)pyrrole-25-dicarboxylate;Dichlorochromopyrrolate M+H-2H2O;M+2Na-H;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+ACN+H;M+ACN+Na;M+H-2H2O;2M+Na;M+ACN+H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 495.0623 88.8 4;4;4;4;4;4;4;4;4;4;4;4 495.1345_78.7 0 0 0 0 0 0 0 1727079.315 1671818.274 607061.2656 1223085.857 2828717.365 8470742.303 1728343.615 2308779.876 2310372.089 1663987.426 0 412607.6514 890225.4183 0 0 1709162.478 1170161.048 2690418.267 0 3541841.209 974066.981 876573.5226 2736812.93 1461033.525 616132.4411 1264697.074 1783296.276 0 1591992.758 3570707.619 3365047.547 929807.5997 1081170.541 2718500.703 2790788.955 282272.5779 1678196.005 0 0 0 0 0 0 0 0 0 0 916218.0181 0 889895.6277 0 0 1505568.649 0 2504572.423 1303377.027 2187443.016 814637.8358 0 0 1902962.55 1952309.642 1276351.699 0 0 0 0 1247409.739 1861247.049 0 1090925.07 0 0 845033.8488 703738.3228 988751.3371 2750546.754 3470966.361 10535098.22 1357283.99 1031198.766 952811.0679 1537186.384 2749452.147 1685195.331 921275.9214 898125.1483 0 0 0 0 0 0 0 0 1804942.371 475335.9041 10650705.81 823947.4375 2556638.458 380180.541 809980.5266 2359979.229 6539552.993 1104637.915 1191052.732 1429751.987 1762592.919 760226.8593 990814.9286 2272742.549 1736862.704 1809789.494 0 0 2427594.586 2224416.041 6069679.35 1842207.802 1966751.259 635856.5863 4782414.879 5992454.137 1517825.78 1726284.238 2708427.406 381506.7044 4826250.462 204212.5794 296818.3059 1277680.725 505211.0149 1111126.897 141712.0851 88439.15338 0 0 0 0 0 0 0 0 2097865.686 0 1381328.942 0 1356175.178 1359501.244 0 4160091.987 1486200.963 3430886.934 0 2524966.252 980516.7927 1318387.776 2022587.487 1353322.635 1162242.418 0 2140128.768 695364.4149 1865510.755 3411734.148 0 1504730.141 2639020.934 1807447.788 825668.2828 971717.6536 0 1209375.626 3216385.803 1789434.88 0 996637.9801 2382856.344 61710.27479 0 0 0 0 1090319.02 C03709 N-Adenylyl-L-phenylalanine M+H Unique NA 495.1345 78.7 3 495.3279_29.4 52472232.26 52918129.72 45144351.72 45940763.26 0 0 0 9795091.608 9756001.686 0 9782611.018 9767130.258 9762187.057 0 0 0 9752167.416 0 9966561.575 0 0 0 0 0 0 9751647.827 9768634.311 0 0 0 10042711.09 0 9753786.609 0 0 0 10614464.07 0 0 0 0 0 0 0 0 0 41112760.67 43546311.31 53609705.58 41418792.17 40743621.38 39048149.26 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33344504.4 33263171.24 38127459.6 37684930.67 33243185.95 33353279.23 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28671637.91 30899197.76 35906564.62 39762874.03 32553395.67 34589753.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1191418.396 1799708.211 6544274.588 0 0 0 0 0 0 0 0 0 0 0 0 3218484.189 0 0 0 0 0 0 0 0 0 34614660.62 35826606.47 40155186.51 55312543.56 C08829;C16874 Makisterone B;Makisterone A M+H;M+H Multiple NA;NA 495.3279 29.4 3;3 495.3575_36 0 0 0 0 4052300.86 4050388.318 9332000.54 11394521.75 7356461.582 13639255.32 10275331.71 4359736.196 5809080.751 15642585.73 13666955.18 11860549.21 9880492.887 9318252.127 12268971.12 12917024.73 10546896.45 7006554.354 8159248.894 8919147.124 4647225.878 4489325.367 9598945.889 12496062.2 12543608.73 8027090.923 10152996.73 15140533.46 6556114.782 9021957.682 34800233.66 10318831.59 14269332.38 9945257.674 15545917.86 13315836.12 14016173.83 12529841.46 12224314.96 12913932.34 4601967.332 5298621.718 0 0 0 0 0 0 1332550.9 1187434.682 5388064.376 7538318.451 4469684.783 9686493.269 20925623.68 6131779.109 8167089.746 6593799.106 5452736.096 11822008.76 11722798.91 10760885.01 12801830.36 9192152.069 16891662.61 11909173.22 11828346.99 13536820.31 4662412.799 2783166.347 11870908.36 18919469.74 14424721.15 13314454.73 13390420.9 6464070.972 13731829.15 14325772.48 14016392.63 14261101.75 15434045.27 12634604.45 16114757.16 16775914.21 12155918.45 13637487.26 17282874.23 19570496.63 3461627.379 2944647.866 0 0 0 0 0 0 1134025.703 1062722.395 13930319.69 18975907.57 9018639.475 9673157.055 12401238.77 16220904.54 15139100.73 5270837.027 8299018.219 9621636.806 12407245.67 12583469.12 8658646.576 12992665.72 12112740.88 10890804.06 15797226.7 13530378.64 1844176.385 1961540.541 13696553.32 12488034.3 14991178.58 13807202.58 12411998.1 19503998.69 14041951.47 7845282.556 11387028.36 17289271.36 15568909.61 15231489.92 11180449.08 12577902.55 15821629.82 12994287.81 17061982.75 14120815.19 904204.49 0 0 0 0 0 0 0 3319825.44 3098101.963 15312247.27 14221701.19 11568471.51 14411211.56 12734902.74 11324838.49 13662855.97 9650673.869 12030244.18 14690194.25 9546870.94 11762228.68 0 1195579.093 1201948.644 15817234.75 16921082.95 4063032.798 3521381.304 14370668.34 12774272.85 12494099.63 10362529.9 16598128.97 11422636.08 16175592.58 13091754.68 11324942.64 22422911.13 14795467.12 11624375.1 13289676.75 12126717.11 18419540.58 13966657.92 2513005.113 2120871.214 0 0 0 0 C10830;C17881 Peimine;Verticine;Zhebeinine M+ACN+Na;M+ACN+Na Multiple NA;NA 495.3575 36 4;4 495.6825_25.8 0 0 0 0 0 0 784913.8932 1635560.677 2144604.601 1593446.658 1624834.52 2117434.894 2667691.348 2171502.249 1460339.827 1746616.61 1425369.355 1071796.346 2490790.907 1305495.564 1656278.516 1813778.892 0 2423877.618 0 0 954460.0057 2045211.327 1032115.847 0 1319943.695 1175737.913 589729.6872 1204044.206 1146367.007 6386450.834 860859.9905 3159282.966 1428189.147 939661.033 2143363.803 1574945.302 1375688.003 1406192.717 0 0 0 0 0 0 0 0 0 0 1642262.666 2431160.739 0 936823.1625 2680934.262 2502711.724 1475945.612 1009388.578 2078251.885 1814109.502 734889.2525 2893884.873 1971831.209 2201934.272 2786276.212 2583262.736 3081543.633 2947956.468 0 0 1469011.428 2077322.34 2850040.369 921416.7584 871152.0096 831557.2736 627082.244 841713.7676 2744408.882 391981.8278 1852925.555 1763667.417 1936017.686 1252634.697 1712959.748 1505045.991 1237219.048 2554822.115 0 0 0 0 0 0 0 0 0 0 2472101.518 1984446.553 1249005.737 997136.3547 2399447.274 2600626.368 3841370.843 2330571.163 738573.7931 1180110.673 2544362.036 2117555.586 2052236.249 582194.6394 1672168.872 2600473.669 1917968.207 1604821.895 0 0 472886.9551 1972270.342 1581368.499 2117836.308 813473.1036 2565426.606 3227357.421 1771524.312 1384772.874 2073762.135 1296855.184 2770276.909 1512513.488 1287199.397 1391273.123 1520753.503 0 1892766.106 0 0 0 0 0 0 0 0 0 0 2227513.191 1490939.299 1124764.815 933060.045 2158648.764 598526.9552 3188854.136 0 1298946.625 1662719.787 2225469.202 2001707.743 0 117575.0283 1753273.5 2718425.508 2989317.204 0 0 2367085.395 1762985.477 2619629.593 1132966.889 1756824.207 2809836.562 1416850.245 1709584.732 3216740.2 2886283.306 2445993.335 2215607.859 2577918.89 1340417.832 945741.5076 560340.845 0 0 0 0 0 0 - - - - - 495.6825 25.8 4 495.8464_60.1 1336813.919 0 1310496.929 0 1930000.717 2793074.657 2654970.647 3174830.879 1189721.851 3636082.812 3690334.235 3415566.637 1100632.445 3640707.026 2439174.68 2602613.293 2034949.215 1168652.26 2933801.464 3807554.965 3598706.157 4919571.611 334931.7563 2273271.195 1702996.191 1517249.874 372558.2015 3472643.682 3171997 0 842635.8798 1558385.767 1918735.904 2166295.99 2626434.188 2877878.666 3226473.957 2010712.863 2250640.931 851837.8593 1526140.648 2493930.328 5528905.74 4372017.187 1017068.872 2191837.547 0 0 0 0 0 0 0 0 4003900.514 3330037.344 2784825.22 2872934.051 2803777.58 4388152.432 2055917.957 2294533.38 1470884.395 1730695.489 1811772.558 928295.713 3671959.492 1643743.783 1846200.548 1980117.887 1358988.575 1796107.532 0 0 2808086.182 4578920.157 2627780.1 4544432.605 3242324.706 2596037.123 2895126.228 2617430.22 3087192.289 2916238.912 3473947.185 2920872.767 3141559.107 3271607.538 3837507.374 2600359.109 2489082.342 2551201.698 1602616.647 1729320.859 0 0 0 0 0 0 633427.5426 434302.443 4774873.721 2325539.698 1136208.888 1982351.669 2455091.65 2824499.093 3981907.887 0 0 2611326.246 4434489.451 4752523.495 1235776.466 2420015.406 2432827.366 2830293.122 2671690.569 3017845.097 533475.057 571000.324 3256004.922 1701694.171 1183042.026 3129654.131 1812286.008 2001500.734 2493653.089 2217780.267 3408614.745 1602496.567 2790824.119 1944650.862 3608452.061 2984091.495 4845156.646 3004283.436 0 1515482.515 873494.5335 1468191.938 0 0 0 0 1286617.525 0 1847507.763 1555914.978 2358361.646 2113530.743 1851052.23 2053678.666 2169128.445 2019002.294 0 10642090.01 1846274.203 2369491.288 2210617.562 2387621.619 2358487.819 1985422.42 2440553.367 1849407.859 2329482.256 1529802.931 1399031.658 2414009.855 2041897.509 2076175.086 2172928.449 2360441.988 2159190.494 2350695.924 2240916.766 2663762.232 2701215.617 2263637.931 2217067.56 2056493.323 2331843.858 2409103.027 2223272.537 2130920.186 1950641.843 0 0 0 1582545.796 C01244 35-Diiodo-4-hydroxyphenylpyruvate;3-(35-Diiodo-4-hydroxyphenyl)pyruvate M+ACN+Na Unique InChIKey=TZPLBTUUWSVGCY-UHFFFAOYSA-N 495.8464 60.1 4 495.9361_69.3 128487.6987 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1987878.405 0 0 0 0 315790.3755 0 0 0 0 0 0 0 0 0 0 0 0 0 356004.5939 0 0 0 0 0 935005.9923 0 0 0 164280.6055 1686764.581 0 194894.4443 74997.36864 0 0 0 0 0 63716.96642 0 0 529199.6674 0 0 0 0 0 0 0 0 0 23644.64975 26697.41062 0 0 0 0 0 0 0 0 0 0 529851.2236 1327629.378 0 0 0 0 0 0 77110.90104 122643.2659 0 0 154003.1204 331367.7103 406621.2318 317662.0254 286877.918 310647.1601 0 0 370945.8129 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272058.7456 288624.5374 0 0 0 0 468162.3544 0 0 395544.546 0 0 439078.103 0 0 0 479240.336 0 0 0 337568.7508 344333.7794 476438.4183 336431.9405 0 87939.28762 125722.3586 101176.2401 12680.60989 126507.4262 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27778.89248 0 0 0 271889.303 0 6140200.286 0 0 0 444135.5504 0 0 0 0 0 0 80327.68836 36994.26891 115490.8338 176790.3629 192425.398 151910.0323 C10960 Triforine M+ACN+Na Unique NA 495.9361 69.3 4 496.0173_25 0 0 0 0 0 0 0 2051022.51 1414284.312 2792601.944 849641.5938 1042241.081 1416723.567 1284175.499 1421666.57 608571.5459 1558114.276 664627.9543 801286.7654 1863541.468 1235833.924 1561564.376 0 1258552.39 0 0 1939394.21 1378978.241 614750.5729 0 1783376.989 2612299.843 0 755383.0796 787855.9694 0 1332129.296 2458178.606 427505.231 2651488.882 1007178.225 913621.3452 1665524.025 988830.2506 0 0 0 0 0 0 0 0 0 0 2242897.488 2307927.476 0 1553695.223 1086694.654 817654.2444 495207.5893 1517720.457 1701741.547 2314562.974 2436922.334 205109.4259 1245758.619 618081.1222 1919783.173 549400.8982 1670154.09 2344838.04 0 0 1298664.946 1378377.685 470104.621 1473313.17 445503.2245 1530955.096 1429382.666 645305.6485 1423466.267 1717057.254 2131535.319 1599658.87 1670832.905 1174126.806 573305.713 2282447.709 2318035.76 1430845.653 0 0 0 0 0 0 0 0 0 0 791124.8933 2072306.926 1212472.635 586462.5847 1278232.545 2489962.733 2231118.004 2165765.748 0 1567878.489 2822937.466 1290221.929 3207562.961 2563618.892 1297848.068 1584099.474 1805786.83 1496194.779 0 0 930485.2806 0 1181487.23 2872693.77 1020025.202 554751.8468 1552973.206 2137299.834 1207753.361 0 764029.4423 1828421.316 1579463.537 0 1288096.818 222221.8274 0 1956006.011 0 0 0 0 0 0 0 0 0 0 2454088.651 1271978.38 643580.6513 426694.2593 903914.69 675934.1582 0 2943064.117 1837019.199 897828.4056 1504724.677 2507662.396 0 0 0 1689007.201 1318682.628 0 0 938076.7128 1084983.241 2023124.077 1338526.994 1608816.937 0 4233075.666 1872526.236 3063958.079 473783.7512 1303440.831 1370619.642 2435264.179 0 1020246.96 699242.2224 0 0 0 0 0 0 - - - - - 496.0173 25 4 496.1376_39.7 7603310.87 13076180.42 14528412.31 14672424.13 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3136213.054 0 0 0 0 0 0 0 0 0 0 0 0 0 10262648.67 12219294.3 12561661.61 12355366.18 15613426.98 13812114.15 0 0 0 0 0 0 0 0 0 0 2069575.564 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 457676.5075 0 0 0 0 0 0 0 0 10598907.92 10439162.31 12791870.22 15348685.85 16403660.59 16187083.74 0 0 0 0 2620253.066 0 0 0 0 0 2661910.744 0 0 0 0 0 0 0 3930152.133 0 0 0 2949267.154 0 3264434.368 0 2547109.81 0 0 5024318.631 0 0 3134441.756 0 0 0 0 3939063.116 0 0 0 0 14221030.61 15923836.17 14916637.03 11305213.87 11388565.06 13561970.35 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11976010.2 13661353.2 13044380.83 8408258.502 C08339 Proteacin M+Na Unique NA 496.1376 39.7 4 496.3398_40.7 4097557434 6215047787 6463749253 6634325649 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19955995.42 0 0 0 0 0 15806063.08 0 0 0 0 0 0 0 0 0 0 6457857198 6434737114 6665231111 6143775280 7656255794 7463721952 101880459 99997008.37 100003335.1 99332852.65 102464867.8 100623521.6 0 100028174.6 99489191.41 99576858.67 123419978.7 100033441.4 100762973.9 99832037.79 0 100316018.3 0 99504760.63 0 99586826 103071618.2 104110233.6 100067148.5 0 101557280.4 99906409.24 0 100012071 98180838.1 98750656.36 98378419.26 0 0 0 0 99977166.9 0 0 100782395.2 98367816.27 98783749.04 99168004.61 6916403503 6833358944 5826642726 6128549611 6894796973 6767082500 7183664.365 6223564.761 0 6234704.99 5372099.288 5211711.812 6006020.512 0 0 6458254.852 0 7267873.203 0 0 8584225.881 0 4891213.79 6146330.695 0 0 6715968.034 8033126.205 0 5059722.832 8060087.848 5475584.457 6090831.535 7475560.877 7964564.354 5645300.511 5335079.649 5740734.526 0 0 5914462.377 4624714.751 0 0 0 0 4655047.874 4491698.555 6427761196 6549190690 5916754380 6136680386 6274813800 6730308813 0 0 0 0 33263780.84 0 0 0 55026365.97 71627027.74 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2526725.662 0 0 0 0 0 0 0 0 0 0 0 0 6609494260 6890287980 6287644487 5671243791 - - - - - 496.3398 40.7 4 496.3611_40 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 932836.2282 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1311089.772 0 920853.3818 2594649.903 0 0 0 0 1949909.711 2676896.892 1386301.963 1677273.851 0 2800119.863 1850832.896 797285.0345 0 0 0 0 1692685.105 0 2440365.532 1399892.705 1451460.522 1446027.267 1423628.135 1038879.848 0 1622570.648 0 1872394.939 2110533.415 767596.7846 969431.9341 2597994.186 1698590.36 0 0 0 0 0 0 0 0 0 0 3531079.947 1110417.967 4343559.933 2857620.819 762792.2931 1851105.391 557055.7896 0 0 1711068.355 768302.1079 2332117.758 847620.7594 1141172.92 2457122.344 0 574407.4285 642776.0858 0 0 1636412.952 1414201.883 0 1653905.685 2465699.762 0 0 0 2560769.434 1257018.633 3001650.779 2766499.969 0 593878.1377 943999.4103 807315.8144 1760531.345 3030962.457 0 0 0 0 0 0 0 0 0 0 1624509.329 0 0 2765474.947 0 2111476.008 0 0 0 0 0 0 0 0 0 0 1955431.944 0 0 1760318.001 843765.2722 0 0 0 0 1496722.724 1858750.26 0 0 1450470.841 0 1144710.29 0 546184.2698 1261644.465 0 0 0 0 0 0 - - - - - 496.3611 40 4 496.5422_39.8 8788442.716 16087851.9 14720918.34 15927399.32 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10689612.31 12448736.21 0 12512743.19 9717556.517 18750078.94 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11212440.44 8395535.506 12928842.99 9285305.183 10527740.06 9222385.51 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15311631.15 9975511.819 0 12937501.22 9261948.569 12901779.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15142664.1 12015537.62 10124253.42 9195961.003 - - - - - 496.5422 39.8 4 496.5897_57.9 0 17735444.5 9210707.665 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5145164.275 9268856.323 14259441.01 12650751.82 6562106.225 6414057.987 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12767066.68 6930386.94 10659186.77 7810659.963 6879692.177 10942885.94 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9313899.472 5900695.728 16022040.42 10645963.62 10225528.12 7403748.807 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9087510.552 8703577.645 12308061.64 0 - - - - - 496.5897 57.9 4 496.6419_55 13013751.2 10005836.19 9956027.188 0 17977712.76 19741573.37 13402072.59 14354860.85 17467099.45 15173351.47 18302425.16 18725871.14 15773404.25 17306825.01 14988086.15 20162861.25 15602916.88 26563733.29 16185683 15497958.78 16789433.7 19334251.64 13127669.18 15617034.19 16177122.13 16949590.4 0 14672074.65 16794285.5 25400178.13 0 15612268.63 10788814.49 16313142.8 16519642.21 17330720.47 16270797.87 16926521.73 13608412.44 16308274.77 17258389.13 20508793.98 0 20605117.35 16859148.37 15991236.9 0 0 7111467.374 0 7099720.763 0 12857038.81 13549393.12 0 15789580.53 16148358.17 15815732.33 18084365.18 19555171.74 16612730.57 20296437.64 22650557.49 15830881.37 0 15005336.55 13571112.7 16158158.32 18031078.97 16438087.52 18022521.57 19200944.91 9490325.309 10636076.11 17207499.13 20897382.64 0 0 0 16784760.68 16738638.74 17885975.29 0 19131188.72 11184026.04 19927846.82 16905642.62 0 19218903.68 19770831.27 15782524.95 15522462.41 16898595.38 16107171.49 3718372.2 3507668.001 0 5665885.294 0 6697594.15 9951015.265 9627894.447 18814191.43 16987437.78 19142953.79 16079058.15 17743017.29 0 0 16047791.51 15769172.04 15648675.65 20319654.32 17332475.27 16880999.91 0 17393891.12 19527946.2 16795527.48 18214573.59 10716536.43 9961057.358 16637495.7 17971759.28 18026617.02 0 17705017.64 17456727.76 25627958.08 18152295.37 12562135.9 19436846.22 17701127.42 0 20958525.8 15608394.26 17345689.69 16514055.88 21569291.6 17556952.26 14943490.44 15211944.86 0 0 0 7405606.867 10540485.26 9692693.064 12175378.62 12257899.37 18240307.88 11513263.6 14279848.61 0 0 14121158.88 17026159.62 26703125.31 15668750.94 15792244.93 19271918.17 24433979.59 16917108.09 16592891.59 16701801.33 0 18066981.98 11598705.53 10802938.69 19736504.91 18633856.9 16208933.38 12799353.96 17257993.77 18916494.31 23299924.55 18802400.13 14647567.14 22915082.31 16526078.9 16730533.51 17137665.85 0 17313385.15 14959567.75 15080664.51 15070563.28 8569617.314 0 0 16312969.99 - - - - - 496.6419 55 4 496.6868_55.6 18671042.49 15124882.73 14064884.86 21841745.35 24408316.72 29619423.6 28255204.49 26176920.48 30178954.88 36518792.72 31050940.74 23758035.8 29580109.16 25538860.1 30390338.32 24706828.01 24644092.26 32100477.85 34462758.16 30767726.69 22024938 30153377.45 18715019.89 31048780.95 26105954.46 24910706.82 33732957.76 30358958.2 24533079.42 34335935.45 31463298.88 32665047.61 34319405.74 33745044.86 33527470.05 30353528.28 32693785.92 26268657.44 25507540.58 24789253.74 32558380.37 23496712.82 42008334.99 33063597.44 24566645.65 27470480.54 22332918.15 23107857.1 14568714.62 15020200.63 17477939.83 20527584.56 20669783.91 19474051.57 39081564.34 26281868.29 25827615.84 32149046.19 29087041.13 31182668.1 31113446.47 27433157.36 39370278.6 39593339.49 35458615.81 27491448.11 30006491 32249003.48 29766024.75 26606344.1 31066261.34 26589444.19 17767494.92 22324338.48 31387482.81 28985455.84 39980436.35 33174489.79 38909599.97 32109222.66 26469464.45 32790866.63 30832586.85 24151025.79 36097667.23 27766906.53 25639046.02 31610694.29 23939749.69 27944371.73 26458136.13 27649961.12 23401801.61 24973212.93 15786281.8 12904448.92 11375099.89 13114004.52 19275891.65 17301816.91 19046954.79 18612344.3 28700301.73 30541346.64 30322736.01 28418209.98 26790017.02 41168718.88 42203276.19 21858589 29357285.98 22454762.43 38002294.07 32798700.08 23341024.14 40639756.75 30835195.18 31778088.43 27845170.47 28866139.99 18662702.76 18693329.68 32346621.19 31121727.1 25915395.58 37324861.88 26745503.02 26535853.07 35313362.49 33198578.63 32795492.64 24471238.16 33767359.47 34974074.53 27636600.22 27303652.57 31269492.92 26791730.54 27964957.59 33316097.49 22439651.92 22655006.76 17820911.84 18110389.03 15326183.59 14773340.92 14539205 17730621.03 17506687.45 18170837.02 28973330.85 23710469.38 23902187.29 29904818.43 38779120.25 27296255.84 36572820.09 33646676.84 30048133.33 25415364.92 31725276.09 37295888.67 29527938.91 30085515.18 29675468.84 38678491.21 32246575.95 19032531.67 19307480.51 29938831.08 29196688.41 33785861.32 21192169.03 25625425.44 30978875.72 36536090.23 30068156.63 31388958.09 39843566.88 28961740.73 29866349.15 28089353.47 41837135.13 27860467.91 29865234.3 24426629.23 24893734.55 14101980.71 17080667.58 18049905.49 23119395.39 - - - - - 496.6868 55.6 4 496.8147_67.7 0 4534532.273 3106661.012 3759379.803 878600.5633 0 0 0 1178580.904 1560056.885 1466769.242 0 0 0 1248608.083 1381442.309 0 1772213.184 1578595.466 134206.336 0 920756.718 1958592.374 418936.0427 0 1419176.795 0 0 731914.5548 0 619199.6345 0 1623837.971 0 1477274.286 0 0 875597.6591 0 0 1536531.67 2108264.977 417674.1174 430049.2915 0 1078570.199 2995112.434 4501960.036 3941386.822 5476782.833 4207522.197 5807628.694 573034.8325 406006.2022 0 1261168.696 1777429.63 2243466.083 719428.8403 724900.6921 1419174.758 1424712.947 0 1158277.849 703090.9001 906012.6156 0 995754.8645 584213.205 617150.2895 688230.2968 0 534239.646 487419.6076 388489.7756 845074.9543 1098495.788 1021378.733 1290926.885 1126170.813 0 2097295.135 430244.1139 1328202.942 273962.9937 0 0 734627.4334 716665.2186 1470390.487 474175.9817 973200.7654 0 0 2593218.805 3115599.045 5885744.46 7137420.992 2791555.232 3098456.855 518855.463 518226.0573 897625.6048 991289.2124 0 978545.0232 860490.1373 0 0 0 623793.4134 0 0 0 1158465.579 0 0 1165487.161 0 0 517089.6743 791845.6283 1124182.607 843567.5254 1278650.545 0 875290.0682 0 0 0 1383725.192 0 1345357.16 728616.1577 0 711300.7177 0 817749.2066 845253.8678 0 520196.7156 0 2344056.73 1268225.098 6505798.851 6408751.878 3624469.389 1550296.887 545230.4475 606595.5039 0 954306.3426 703907.2435 618278.7598 0 0 0 0 0 713599.1361 0 1095549.212 0 0 0 0 567561.4617 653380.8653 483122.5341 0 0 0 0 628848.4336 0 0 1790191.031 802240.9743 0 1263948.15 0 0 1078112.754 0 0 648154.2751 542908.3158 2125793.863 2296148.99 5507866.917 0 - - - - - 496.8147 67.7 4 496.8335_63.5 862859.8984 0 0 0 0 799804.4259 1644202.782 1898249.553 0 0 1113719.35 1261397.843 1599468.799 0 0 0 1458331.206 0 0 0 0 0 0 0 0 0 0 1397480.425 0 1134275.73 0 0 0 0 0 0 0 0 1425403.2 1135108.691 0 462341.2658 1599646.011 0 459051.4021 0 1485000.059 0 0 0 0 0 0 0 1249036.325 0 0 0 0 0 0 0 1723193.647 0 0 0 571157.6886 0 0 0 1100181.469 1275920.632 0 0 1069410.362 835196.7361 0 0 0 0 1162051.893 0 394494.5462 0 644517.2663 808298.9041 1115053.604 0 607467.7656 0 0 0 718469.3428 504768.2617 0 0 0 0 0 0 0 0 0 0 1124025.067 0 0 1827596.5 797628.4568 879254.8792 0 818326.9895 1053901.143 1213351.113 0 1669546.143 1608246.271 0 1306830.084 636219.4392 0 0 0 0 0 866035.4712 0 1609112.767 1557799.684 1846423.423 0 813135.9066 0 0 0 0 1557261.596 0 0 771801.1306 0 0 0 0 0 0 0 0 199346.1273 0 844789.3097 0 0 0 737442.9232 1648112.497 1134708.206 2613642.074 1445367.46 0 1245598.188 0 0 0 0 248999.1889 0 0 0 366555.5056 1337558.781 1187002.507 516898.9778 0 2007399.87 517437.0241 0 0 1914591.093 543533.888 1716260.495 601451.8845 0 969465.1896 1484708.939 0 0 0 0 0 660882.3673 - - - - - 496.8335 63.5 4 496.8397_66.5 12190214.94 1051092.337 5123995.132 4902844.929 20892367.18 24205750.84 22423832.19 26602453.69 29273142.52 40260306.99 40217427.72 37287890.29 29763506.67 31159928.35 27443938.47 33185040.56 22178191.08 16779890.55 35523921.23 35661588.69 29587435.32 30042021.24 15437182.78 26203400.25 23680390.74 23440102.25 23561508.67 38523256.11 30732100.05 29776201.32 30783345.24 28261272.23 21142415.93 20058961.97 32119091.38 35196050.79 40571851.66 28033889.76 26826599.37 25906623.42 27968691.37 27595978.25 36010799.72 37852908.58 21476323.28 23594508.54 4048315.029 4324136.208 302724.453 1474883.706 4010441.76 4686777.6 12755601.3 11552296.52 30164496.38 29584069.45 27553869.64 27849265.69 28857626.76 46667895.14 25070119.75 29283620.6 30666848.04 33004129.62 27240865.36 22544043.94 30560005.2 30236051.7 34768680.55 33991869.53 23904778.94 25344260.82 11182992.83 10531533.85 31597896.09 39712355.31 24126495.68 31348395.14 34198937.07 28828607.16 32264338.01 30911527.27 35493358.4 32153516.03 28215594.9 38164574.43 33383607.23 28449263.45 26903982.18 32937745.55 24426114.65 27663395.45 16830126.86 18034717.16 2561011.029 3327183.217 1315641.775 0 5945818.352 5050653.244 10884348 11051241.42 40829631.88 26206785.91 26020913.31 24871866.84 33381283.96 28688340.99 39163472.96 15900436.49 11926891.41 29041630.89 32095685.3 38327587.91 26231513.11 26978682.7 28816473.41 34766338.78 33736676.66 34375301.98 10152837.18 10388421.99 32731302.63 25979103.99 27675561.92 33496971.98 29385256.41 24424708.78 37690445.31 33595710.27 31562272.73 28104348.17 33648697.8 28202045.06 39199508.54 30749113.99 36715238.52 26901091.48 36723317.62 21026474.18 18366060.38 18607607.52 4391837.799 4712348.385 0 0 3874201.644 2935344.192 12396325.32 11698210.83 35796146.11 24377500.55 22410234.83 24821458.74 31422427.57 27480508.12 25354108.84 23018476.86 30483576.03 36602070.74 33629582.46 41542577.62 28286789.88 23848779.58 25641308.36 25165046.82 28929739.32 13033565.55 13235797.71 29250717.98 29458323.52 30079714.01 14811986.45 37646045.34 34675401 42903061.72 29311048.28 26469011.1 40174601.25 34540484.31 33963907.46 31219856.81 29012604.16 33163847.74 32331939.16 20684482.29 20825503.16 3202653.69 3036078.513 0 20523929.3 - - - - - 496.8397 66.5 4 496.8582_57.7 0 0 0 0 334183.5362 0 0 0 251520.293 0 0 0 3701704.587 2212176.397 1112210.003 2054503.785 0 0 280597.2824 1272769.159 719557.8412 0 484879.5736 1684384.515 0 718247.7567 27804912.06 2504041.777 0 0 1311092.178 454006.372 1393656.088 1781476.259 418993.9405 3221747.659 3873991.952 1469309.957 0 0 0 378048.1753 0 279651.9693 0 846385.1313 0 0 0 0 0 0 1290417.354 2532146.745 0 1602217.517 888463.4298 2097585.075 0 13761570.94 2856819.28 1042351.488 0 2150107.101 0 2167669.225 0 3737632.671 4594964.021 0 0 0 0 0 4556500.848 0 0 0 2854974.03 3711305.435 0 2820968.998 2782705.536 3063470.682 0 0 0 3750321.282 2007719.093 3513213.887 1108023.263 3907259.793 0 667137.3986 0 0 0 0 0 0 1103881.861 1386633.12 2151654.78 1386132.661 0 1207265.07 1661576.245 0 0 31016108.64 1125545.201 1788079.304 0 0 1590684.528 0 0 1766747.014 0 0 1234614.097 1297623.119 0 1474189.809 1767868.453 0 1034143.747 0 1853256.277 0 1429278.238 0 2239591.678 1612764.993 2056063.256 1484061.453 0 1323106.644 0 0 1257921.173 1335442.201 0 0 0 0 0 0 1154925.949 954260.6649 0 404884.8223 1588685.667 1859127.884 0 0 0 0 0 3036091.875 0 0 0 0 0 3145561.085 0 1081481.179 944091.1889 0 0 12357573.8 0 4472517.091 0 0 1824442.297 2878263.37 0 3225306.867 0 0 0 0 0 1795964.662 989031.3068 0 0 0 0 - - - - - 496.8582 57.7 4 496.9824_65.9 6879691.132 3315955.407 5877731.178 3749531.935 4796799.071 8269599.668 4633343.243 6910932.403 7701855.579 12035370.66 8086040.308 10418834.35 6883492.893 4144520.277 6154421.914 3637351.654 5635312.43 5324866.327 6407833.573 11175666.09 9526476.919 7533652.712 7470112.14 8494679.757 7901750.972 4800953.185 6510453.68 9658018.118 6221506.667 28128470.33 7359497.276 8087278.159 4657956.643 5040534.401 5170265.481 29085791.36 8601966.713 7238412.441 7415743.423 7084344.011 6583813.223 6269406.678 4115455.085 6104717.13 7190715.093 7101313.307 3846983.153 2563690.887 3571384.709 0 7852170.743 7090929.61 4618220.643 5388498.594 7037003.74 10807853.1 9599422.727 8268332.539 6362029.709 28140577.54 8347661.692 8118477.375 10261344.6 8444260.069 7947865.522 6276645.191 11124774.65 15776071.11 12692496.48 11212353.86 3412918.82 3734190.249 2842231.731 3574071.897 7055405.192 13289418.16 1160322.049 9254867.056 6364330.311 4249233.372 8561710.958 7580541.711 10037968.11 6359405.494 5320000.005 12258562.81 8433952.331 2541586.706 7593165.181 6851208.083 4773623.477 7522759.37 7787180.635 7941171.334 5531799.943 6302388.059 0 525302.4987 7913419.881 5945539.367 4753091.461 3960999.663 7596726.326 4576933.288 3993399.157 4336187.579 7961728.001 5118841.905 7226333.52 11252806.3 0 13651849.04 5429911.912 12935643.99 6631324.668 6438613.929 4912216.658 12297071.81 11001729.99 8703173.127 4470396.769 4248550.565 11984852.29 4300143.082 7069200.047 8792540.094 7207100.364 1828952.647 8212963.052 8647580.391 5814244.383 4969875.394 8739355.397 7205974.816 13398212.54 8669757.704 12865507.78 7287059.81 30882453.91 4345998.238 6090009.675 5032072.863 6477071.855 6136590.238 1390983.823 3302611.062 3603338.332 3754964.01 4901780.595 5029275.328 5208500.461 5516467.974 6427048.446 6132020.925 8305547.196 4814093.062 28260100.22 22666039.85 6560629.154 8552733.811 6962893.876 9514048.38 14994868.83 13128085.77 17689875.47 6331320.982 5734419.446 4646643.797 4731937.456 5493588.567 7019554.167 8308704.443 5470284.027 10042143.35 6768974.782 7136673.717 7231038.106 5062564.676 8182235.581 8625892.611 8939574.14 5517370.378 5415628.531 8815647.781 6253509.833 5865821.83 5942064.213 1647113.771 4386214.227 2964314.056 6765007.991 - - - - - 496.9824 65.9 4 497.0019_76.1 0 0 3373902.441 4826654.816 1283258.762 1425114.418 0 0 1330373.305 4738479.401 3196071.484 1811996.784 2325424.062 6249206.437 0 7223249.623 0 0 2310558.893 0 5890550.979 686711.9354 0 0 2286951.622 2497380.217 0 10037055.84 0 0 0 0 1175329.275 0 3668776.041 0 0 0 0 0 0 620420.3903 8159068.891 4847496.449 1893769.749 3271386.303 5695616.096 6260579.35 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1945365.086 0 0 0 0 0 0 5700760.856 0 0 0 0 0 0 0 0 0 2396202.792 2242850.832 0 0 0 0 0 0 0 0 7691116.451 0 0 0 0 0 0 0 0 0 2617515.228 527823.2365 0 0 0 0 0 0 0 0 0 0 0 786961.6231 0 2330132.644 2942846.341 0 4036617.614 0 0 0 0 0 0 0 0 0 1876225.269 3693991.199 0 0 0 0 3636605.179 4178425.215 0 0 5546150.242 0 0 0 0 0 0 0 0 0 954048.6566 2228104.982 6643301.834 0 0 347703.0541 1940203.108 0 0 1750859.655 766242.078 0 0 1984870.303 5679340.505 5335974.832 0 0 1182332.533 0 0 2669519.567 0 5510099.283 0 1073869.73 1839426.302 5935231.802 4010799.682 0 0 C18521 Flusulfamide M+2ACN+H Unique NA 497.0019 76.1 4 497.057_101.4 0 0 0 0 0 379772.3828 0 109409.767 0 0 0 0 0 0 0 0 0 0 0 817301.1137 0 0 94565.90539 0 196665.0153 0 40912.72397 0 0 0 0 59670.30249 222761.8574 0 0 0 0 0 117024.9711 0 0 0 0 0 108435.9333 0 0 0 0 0 0 0 124409.9355 212874.4783 158321.6999 163602.1861 168517.1482 120973.0529 308004.8047 491454.3776 156957.9894 0 0 0 151686.8436 93668.95365 120050.0057 0 105148.1994 0 149700.2267 0 203294.6716 113648.0388 144460.0083 0 234847.6527 135408.2502 164600.3724 0 210070.8805 196136.9558 444945.0002 0 0 0 157286.1517 102688.539 172240.8873 0 160478.7287 106760.9895 141136.4569 0 0 0 0 0 0 1210573.755 138387.3471 138022.9393 0 44374.83127 0 108299.1028 209881.1286 0 152122.9415 0 86902.13724 100331.3253 0 0 135619.3659 65997.12231 94555.46107 100296.4029 113406.886 126330.9137 127594.4979 148056.9092 105483.7485 115593.9404 0 0 93101.17012 0 0 0 0 0 0 116041.8584 0 116119.9024 140665.1998 115471.7119 0 120461.3663 399010.9234 0 0 1823353.324 0 0 0 0 196652.1715 200216.8955 0 180296.5416 32585.83774 196974.4805 300048.1459 0 0 0 0 0 0 0 0 0 0 109419.6149 0 78148.04812 106142.6915 0 0 0 74518.44826 0 0 0 96717.05064 0 0 0 0 0 5923.220925 0 0 861192.9805 308935.1097 0 0 0 0 C11253 Cefsulodin M+H-2H2O Unique NA 497.057 101.4 4 497.1293_78.6 0 347504.8092 0 0 0 0 0 0 0 0 0 0 1856401.72 101185.6336 0 0 0 0 63935.8169 0 116866.1908 495834.3804 352615.4567 162520.9531 0 0 502052.1572 0 0 0 0 0 0 0 169288.5197 0 1605696.216 0 0 0 432922.5229 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 993453.2835 0 4419688.116 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11639018.51 1417727.956 3948279.916 734487.438 988411.1599 131927.4467 108673.5855 942234.6229 1960258.465 357062.5885 356120.3815 637338.8779 495853.3046 198585.3181 597715.3216 741794.1842 638700.1126 525806.7658 0 0 1011690.373 1024295.115 1918937.968 669499.8645 885899.3673 0 1500539.953 1980024.627 0 484073.2149 1130546.347 0 1633497.545 0 100400.4111 502760.723 769300.168 0 84413.0889 0 0 0 0 0 0 0 0 0 0 0 0 0 294630.2917 289992.5469 0 379746.7137 0 1574428.024 2470503.327 468802.2566 0 7937671.736 0 431520.3326 298330.7627 0 0 0 307640.9041 0 0 0 1943029.066 0 0 0 385770.5283 0 0 314186.7304 0 0 1125028.615 0 0 0 0 0 0 C13055;C14803;C14804;C14805;C14806 Oxytetracycline hydrochloride;OTC;1-Nitro-7-hydroxy-8-glutathionyl-78-dihydronaphthalene;1-Nitro-7-glutathionyl-8-hydroxy-78-dihydronaphthalene;1-Nitro-5-hydroxy-6-glutathionyl-56-dihydronaphthalene;1-Nitro-5-glutathionyl-6-hydroxy-56-dihydronaphthalene M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=RQCSOWVLCHNLLC-OXRGNXONNA-N;InChIKey=FCTXJUPCCZHZHU-OXRGNXONNA-N;InChIKey=SFJZEQDXMXSLGC-ZXBPQPGPNA-N;InChIKey=ASZHPHJDCUIIBF-ZXBPQPGPNA-N 497.1293 78.6 3;3;3;3;3 497.1414_40 3543988.545 2290101.188 0 1646059.01 0 0 0 0 0 0 0 3749271.568 1852604.399 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1981087.079 1801617.651 2019292.672 2611113.08 3160318.851 2520516.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1486100.747 2258335.214 2596970.522 3036761.488 0 0 0 0 0 0 0 0 0 4759499.949 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1716075.327 0 0 0 0 0 0 0 0 0 0 0 0 0 2240256.207 2778678.527 1691728.542 3472770.962 2136514.549 3575801.229 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2694694.608 1482527.089 3121018.68 0 C04068;C04069;C04193;C06718;C18656 Flavonol 3-O-D-xylosylglucoside;Flavonol 3-O-D-xylosylglycoside;Flavonol 3-O-D-xylosyl-(1-2)-beta-D-glycoside;Flavonol 3-beta-D-xylosyl-(1-2)-beta-D-glycoside;Flavonol 3-O-D-xylosylgalactoside;S-Formylmycothiol;Dicrotophos M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-H2O;2M+Na Multiple NA;NA;NA;NA;NA 497.1414 40 4;4;4;4;4 497.2152_79.9 982422.1752 0 0 0 392322.8555 417781.2963 3295220.81 3935066.577 1858336.579 2377681.424 1654772.174 731491.2104 1155262.515 1239739.793 1743953.487 1644284.755 2290687.946 3999004.559 3154826.934 2856730.584 1048629.957 1501027.058 1069365.867 1414289.735 328160.6423 345387.4024 1626435.976 1090956.642 1165775.523 2282421.3 3205612.064 3786353.355 1748538.945 1372844.011 1866178.073 0 1061237.814 942397.2142 2546519.939 1113743.061 1252854.64 470229.0288 1178153.575 1055301.903 311167.4878 414357.7846 365017.3602 0 0 334348.2839 0 0 326451.4083 443588.0292 1924051.53 1114696.741 1471399.053 2518195.326 2466010.954 1038256.984 2995331.04 787722.9733 421774.9022 2604290.346 945614.2856 2881918.305 2061200.777 2090894.437 1867263.922 827996.5044 3109101.424 2740684.696 579933.3512 564728.558 1869171.907 1468297.753 3124131.165 2118588.972 1950690.089 1555937.766 3165463.186 3371743.014 1280064.424 1025014.546 3220479.206 392735.2556 1999446.94 3730693.046 2467687.316 582268.4404 2244074.4 1406669.627 0 0 0 196335.0859 426297.9982 318151.9576 0 0 747944.8388 750785.9134 1189485.375 2505787.198 762734.2625 2121009.356 2867097.169 3293281.086 2112441.054 2224129.622 1248135.455 2273829.219 900404.864 1628823.765 1930752.612 2769080.489 2435454.924 2594528.444 2443698.273 2162654.146 521415.3974 751110.8652 1658536.278 2587289.74 1313618.147 1769841.488 1684256.469 1213502.411 275959.5703 1350877.46 1642268.696 2286095.072 778819.9656 3750421.661 280383.0701 3190181.203 3027008.351 2852818.104 1224969.016 2244745.051 0 0 0 0 786195.0784 111648.6155 0 275799.9157 1219946.038 1286941.207 3399118.486 2246316.453 3158682.229 4159456.272 1909708.992 2066940.284 1455302.64 0 2445563.981 1787423.424 1154261.799 864441.5078 0 1043877.773 0 2052391.886 2498546.825 1028824.68 1223961.26 1670281.062 1304207.724 296755.1179 3261178.871 1538095.18 979076.8824 678567.5928 1589453.853 1656932.976 789336.1228 1605162.144 440761.1738 1750384.999 2080435.683 1998094.922 1829772.046 97597.99895 140524.1747 127352.6524 0 110279.1856 403114.8815 C07872;C08767;C08773;C10487;C10671;C12456;C16788;C17049;C17814;C17817;C17818;C19992;C20426 Diphenoxylate;12alpha-Hydroxyamoorstatin;Nomilin;Prenyl caffeate;Agrimophol;3-Dimethylallyl-4-hydroxyphenylpyruvate;3-4-Hydroxy-3-(2-methylprop-1-en-1-yl)phenyl-2-oxopropanoate;Pyriculol;Picrasin A;Nigakilactone G;Gomisin B;Schisantherin B;Gomisin E;Gomisin F;Rhodojaponin I;Grayanotoxane-56101416-pentol 23-epoxy- 614-diacetate (2beta3beta6beta14R)-;Mycorradicin M+2Na-H;M+H-2H2O;M+H-H2O;2M+H;M+Na;2M+H;2M+H;M+Na;M+H-H2O;M+H-H2O;M+H-H2O;M+2Na-H;2M+H Multiple InChIKey=HYPPXZBJBPSRLK-UHFFFAOYSA-N;NA;InChIKey=KPDOJFFZKAUIOE-UHFFFAOYNA-N;InChIKey=TTYOHMFLCXENHR-GQCTYLIASA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA 497.2152 79.9 4;4;4;4;4;4;4;4;4;4;4;4;4 497.3333_31.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358382.7334 689645.3214 0 20034948.38 0 0 0 0 0 19721925.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2829475.177 4656475.563 924304.7195 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1830036.906 0 0 0 0 0 433289.555 0 0 0 0 0 0 0 0 19089707.97 25657734.53 0 0 0 0 0 0 652224.8301 0 2399789.015 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C03313;C10706;C11171;C15557 Phylloquinol;Vitamin K1 hydroquinone;Phytonadiol;Lupulone;Sodium deoxycholate;Glycolithocholate;Glycolithocholic acid M+2Na-H;M+2ACN+H;M+2ACN+H;M+ACN+Na Multiple InChIKey=BUFJIHPUGZHTHL-CCNXOCMANA-N;InChIKey=WYJNATSMJAUNMZ-UHFFFAOYNA-N;NA;InChIKey=XBSQTYHEGZTYJE-OETIFKLTSA-N 497.3333 31.3 4;4;4;4 497.3472_30.9 1116720161 1708795046 1746923951 1812465286 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27057851.12 0 0 0 0 0 0 10584840.21 0 0 0 0 0 6495020.685 0 0 0 0 0 0 0 0 0 0 1757743738 1751856845 1796388300 1611703492 2020710162 1995749840 19745024.85 0 22254237.98 20000782.57 37867024.46 21298731.92 22710024.5 20824540.92 21886541.01 20268595.78 31998498.49 21187790.57 19745033.41 21640824.52 21239683.61 20446212.23 20694090.3 19617727.33 24669921.71 21196224.79 20135874.5 20226953.88 20483555.13 20511147.92 20969446.39 23845636.14 20421262.6 19758199.55 21439023.6 20249228.13 21146854.77 20237215.77 20433860.91 19942273.9 20539626.69 20397972.16 20485827.45 20272320.57 20267831.62 20290795.53 0 19734157.71 1866887168 1796739158 1533246940 1708816760 1951612941 1867812362 13484868.15 14053833.81 16150556.17 17408620.7 15022472.75 14910141.31 17301300 17700286.39 18778282.38 15242763.58 15008584.67 14138317.01 16176222.71 17281654.74 17795340.81 18357460 14631270.09 17317380.76 16302139.73 15490392.5 13944177.4 13784958.22 15933445.45 16223454.47 17003339.92 14599298.99 15449049.57 15824687.9 15285312.96 15183219.68 14998594.54 15793044.36 17318830.93 17850596.89 14853105.52 18722115.28 15548740.14 14719665.72 0 16876630.61 0 0 1784108622 1836509579 1693275653 1524848117 1601523813 1662229894 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1670103471 1729653768 1567682216 1400883117 C04102;C11050;C11051;C19874 1-Palmitoylglycerophosphocholine;1-Palmitoyl-sn-glycero-3-phosphocholine;25-Hydroxy-24-epi-brassinolide;26-Hydroxy-24-epi-brassinolide;26-Hydroxybrassinolide M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA 497.3472 30.9 2;2;2;2 497.5451_39.8 1538513.214 2794504.785 2703693.524 2398449.733 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2625756.786 2613272.399 2445973.855 2191777.633 2665143.653 2600579.991 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1570629.73 1377778.786 2538656.953 3107495.876 2816670.978 3152306.876 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2645580.593 3028250.427 2188219.246 2294265.149 2575659.329 2839703.331 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2473373.463 3168006.682 2271863.46 1968541.578 - - - - - 497.5451 39.8 4 497.8434_59.3 2908924.798 0 0 1747400.993 2250613.111 693971.395 966235.8397 0 552132.0811 0 0 1711617.013 0 1417446.752 490588.082 996243.0359 0 473673.7969 1415592.611 0 2197247.834 1017135.606 1344830.631 1001824.654 0 417244.1597 0 1660830.757 542452.2686 0 0 0 557665.1513 0 0 0 2414917.585 0 515314.6849 0 832355.0439 749379.4396 1535724.473 1115862.85 0 0 1063127.722 125213.4838 0 0 0 0 0 0 0 1413999.278 813613.0763 1294560.874 773476.9892 2537472.551 0 726714.0149 0 957383.4195 1335305.194 0 1793900.588 0 1356951.126 1022328.087 0 0 0 186012.0453 1721186.955 0 0 1187422.76 0 1194297.671 1277734.111 1498802.776 0 1342289.865 1002895.363 2600519.346 1065232.856 0 0 1230969.519 1251878.456 0 0 0 0 0 0 467959.461 1151699.729 410077.557 0 379454.6519 1701155.227 1163915.265 0 0 0 0 0 0 0 1201423.864 1089571.012 0 0 0 831990.0393 0 3045788.978 0 0 0 1442688.887 0 0 1470339.788 0 0 0 1373863.933 1103830.808 0 0 0 0 0 1625908.93 820654.951 1304487.419 0 0 0 509236.7175 484757.5306 560794.467 122303.4443 678428.216 276246.0512 0 219738.9952 1273786.634 1834105.997 844911.428 853344.0359 1417670.497 0 1515043.21 2975614.994 0 0 0 2424738.762 1106355.737 1058717.071 1240486.109 1036707.279 0 762762.4695 0 0 0 0 0 0 0 0 0 0 0 961784.7378 1523879.669 0 0 1327699.69 1514666.435 564099.6063 0 127283.2605 770704.6314 0 2230803.595 - - - - - 497.8434 59.3 4 497.8504_30.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 449977.8332 0 0 0 0 0 0 0 0 956674.1459 0 29141113.35 0 1148644.866 0 0 0 11408330.66 0 0 0 0 473661.9022 0 0 0 0 0 0 0 0 0 0 0 0 0 4890080.245 0 0 1905002.435 0 2091152.137 0 0 0 0 0 0 0 0 4816766.26 0 0 0 0 0 0 0 0 0 0 0 0 0 0 806372.6795 3274307.118 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1051370.207 3806792.084 0 0 0 0 0 5658574.029 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3799168.016 3437868.191 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1176241.533 0 0 0 0 0 16306032.76 24290192.42 610294.1586 0 0 0 0 0 1501320.48 0 0 0 0 0 0 0 839038.3232 0 0 1451119.752 0 685639.6792 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 497.8504 30.6 4 497.8636_42.4 0 0 0 0 1664291.417 1463671.156 1862453.511 5272463.193 3574764.412 3921269.098 4193585.84 3277187.641 9810140.59 5794558.491 6804105.378 7413167.793 5333470.062 5396950.4 7009257.222 3726057.544 2757408.919 5868117.516 684979.0756 8576945.909 2138068.885 1583419.438 4596533.188 6103864.105 4897128.436 0 5991989.088 4018387.714 1993948.797 8716652.126 9328002.529 0 7716416.273 5056036.202 3108849.782 11055094.72 7887145.035 4075378.915 6402481.451 3346841.311 2183678.998 2068890.772 0 0 0 0 0 0 1240582.401 1335967.513 7735823.523 3792382.241 1304861.758 4203908.178 6560387.933 4973149.44 4916936.738 5024767.4 7673567.989 1883891.004 3437681.922 7088651.918 3555808.649 5363367.319 3182329.09 3183812.443 8100748.53 6627627.158 1126264.393 1590325.102 6048202.55 5429436.274 9841979.23 5638417.912 5574983.561 3503336.708 6992233.738 4996214.825 7556977.829 7725909.995 6559328.792 7597679.112 6613224.889 2955062.734 5171543.94 5709108.962 2335421.534 5190362.289 2022953.936 2787141.837 0 0 0 0 0 0 1509189.574 1562300.084 3567048.767 3843676.107 5304071.897 6148519.305 4787029.072 15403057.37 11540937.87 5900647.84 5610553.49 2752058.388 4512749.022 2921237.26 6966995.705 6005532.09 6327757.868 2511970.585 5738618.157 6190834.628 1594758.335 1349337.473 5232063.729 3949352.517 4826362.92 4365236.935 3592138.326 8707572.108 6464812.18 3627035.732 4916477.444 4185908.797 7725052.714 5824392.4 6493368.012 1980525.497 4576565.43 6873466.992 3513877.872 6885955.822 2273289.667 2277439.923 0 0 0 0 0 0 1543398.763 1623087.019 4751966.665 3027969.745 2902709.591 5754113.213 5476686.983 5764149.623 2507830.687 0 8595939.241 1815858.198 8535157.526 9312802.124 1813579.636 3700901.347 4378849.213 4793392.4 6663458.858 2096536.238 2016358.448 6251677.947 5001731.979 7815646.182 3493353.946 5036495.013 4946505.856 6974315.322 8607007.1 9687905.517 5791457.777 6284177.938 2804614.675 8437347.471 4834399.413 3191859.732 2700786.977 2395951.389 2467993.996 0 0 0 0 C04367 3-(35-Diiodo-4-hydroxyphenyl)lactate M+ACN+Na Unique InChIKey=ZPJHINFPRQWKIH-UHFFFAOYSA-N 497.8636 42.4 4 498.218_82.1 0 0 0 0 0 0 854971.2524 816803.6572 0 619032.9929 0 0 0 0 440246.5624 0 0 281273.4976 210682.6428 192615.7904 0 0 38939.21294 0 0 0 0 0 0 0 0 103308.2791 156690.6414 0 437545.8969 0 375961.7859 0 0 0 0 0 0 778986.6093 0 0 0 0 0 0 0 0 0 1361220.831 120457.3656 1427211.09 775357.5138 1027951.605 0 0 144756.172 0 0 0 0 516950.0669 1401636.117 502810.0121 125652.1339 0 398604.8265 0 0 0 877127.339 312465.1469 0 1372922.891 350776.4968 258633.2479 1169338.98 26433.58854 1212133.775 1067087.036 549411.7042 0 461984.7927 570483.737 316079.7234 762169.5785 0 127569.5456 0 0 0 0 0 0 0 0 344692.6236 0 3915833.84 297479.8782 175841.7766 273498.4557 0 242850.1838 266818.9302 0 0 215346.7094 0 0 0 294482.2348 276720.9636 273356.5374 0 472839.5354 271913.1052 214962.2902 0 443508.7607 523330.7293 0 412680.8177 0 1583165.484 930771.7228 0 499318.7186 0 253053.9657 0 273298.6679 262377.579 279592.3962 420523.2457 244019.5624 0 0 0 0 0 634322.0595 0 0 219783.4762 98276.31096 0 204579.9699 372530.231 126870.8337 0 0 0 0 0 548185.2903 0 0 0 0 0 0 349895.1 107780.655 132982.4013 0 0 0 234483.5194 0 0 0 0 280078.2804 0 0 144878.2234 0 385767.0457 0 0 0 0 0 0 0 0 C12112 Validamycin A;Validacin;Validamycin;Valimon M+H Unique InChIKey=PJASXVPPJJZEIB-UHFFFAOYNA-N 498.218 82.1 3 498.3482_32.9 172315897 271810272.9 275417234.1 279879622.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7950923.759 0 0 0 0 0 0 9329392.211 0 0 0 0 0 8312647.557 0 0 0 0 0 0 0 0 0 0 279670926 282649512.5 289904941.3 251818568.2 324937387.3 306185097.5 0 0 4902171.241 0 9018383.337 0 0 4967688.468 0 4508745.531 0 5569582.704 4927969.507 4570678.122 0 0 0 4604523.566 5000213.875 0 0 4399554.445 4654395.085 0 4984927.511 0 4676337.211 4634654.327 4773732.211 0 4817032.548 4482292.299 4525192.714 4694688.996 4643927.185 4276582.163 4524151.188 4609272.117 4286293.731 4464209.41 0 4449028.323 292049113 288526121.7 244619280.6 281845374.4 312309130.5 314275795.1 0 0 5436727.628 5094578.168 5049516.118 4566706.806 5085373.293 6524321.801 5931785.614 0 4353490.967 4381938.141 4931379.193 5381343.723 5936778.55 0 4824153.329 0 5074400.211 0 0 0 5010596.972 5250364.179 0 4708720.664 4460087.727 7702590.959 4947341.656 0 4943586.584 4626811.266 5364345.657 5201124.56 4867214.886 0 4694698.055 4515498.297 5161130.109 0 0 0 287812288 297338240.3 268629089.5 255841029.8 262232998.3 277082729 0 0 0 0 0 0 0 0 7183136.023 9577788.299 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276718961.2 283090200.8 263569361.6 233586415 C04102;C11050;C11051;C19874 1-Palmitoylglycerophosphocholine;1-Palmitoyl-sn-glycero-3-phosphocholine;25-Hydroxy-24-epi-brassinolide;26-Hydroxy-24-epi-brassinolide;26-Hydroxybrassinolide M_[+2];M_[+2];M_[+2];M_[+2] Multiple NA;NA;NA;NA 498.3482 32.9 2;2;2;2 498.3643_27.2 0 0 0 0 0 0 0 5404702.779 3118328.609 3064911.632 4058276.925 5477729.68 14515881.27 3067770.935 4951921.572 6766397.179 6642825.71 5784575.038 7964967.148 3734079.705 4859818.817 3913306.555 0 12755133.91 0 0 5591681.31 12019622.47 3275446.647 42381882.73 6260277.086 6854921.983 0 4290670.098 23919415.29 40001010.68 6869080.884 4772756.429 3930812.959 8324391.788 5416956.934 5938788.995 1295869.233 1496174.432 0 0 0 0 0 0 0 0 0 0 10669141.76 3987299.036 0 12339413.33 32819095.94 2781524.57 9399285.078 4744462.995 11104844.07 6305542.843 4743925.445 13574938.63 12853660.92 5534468.257 9873198.935 6480459.197 15154824.83 12668558.26 0 0 9431067.04 15822692.52 15810516.24 1625602.137 10109426.58 0 5442351.171 6855390.392 11892517.03 6909991.071 6349587.764 6165283.553 6670074.118 5083460.665 5136446.943 3176775.84 832809.3218 4119755.102 0 0 0 0 0 0 0 0 0 0 5983996.689 7344912.262 252375.2587 4671175.73 13460824.96 26248881.53 29593558.24 11518088.67 3425133.757 5015896.885 10122031.42 13081800.29 13989955.64 11080137.54 9584568.929 15777773.74 6449839.906 10426975.33 0 0 6721751.984 10146686.48 8594339.789 0 4030703.125 5318593.658 9969980.956 6626750.951 4230861.05 5298183.192 9364306.417 16511254.74 0 0 2716496.473 3867559.089 8737054.893 11079758.6 0 0 0 0 0 0 0 0 0 0 1721801.453 1132294.803 863769.6449 965060.6062 1201313.713 343377.6889 6666785.631 7749292.004 1935869.099 1000228.034 1951865.427 1143939.945 103959937.9 101634047.8 105987911.6 1831071.603 2761414.421 0 0 1527687.58 1153694.939 1839887.323 1542178.715 1608318.489 1567319.045 2424080.479 1119103.869 2971260.803 2359659.919 1550963.778 937020.5915 1739045.45 1704803.045 1421128.199 656468.9806 0 0 0 0 0 0 C12158 Myxalamid A M+2ACN+H Unique NA 498.3643 27.2 4 498.5846_57.3 0 7359694.227 3867987.412 3319879.581 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6472620.943 5700185.369 8789523.525 8142686.381 4369783.075 4170320.329 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4050852.302 3790340.046 7926001.239 6775364.899 4809868.339 4209420.607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4234478.869 3512332.308 7191068.454 6553438.701 5638224.392 5109193.96 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4767287.54 4339430.172 6906671.971 0 - - - - - 498.5846 57.3 4 498.6824_55.4 40529060.52 37513798.13 12809333.77 22873941.18 59175371.18 59860078.37 58982510.45 62550300.68 63357834.36 66176230.38 66686187.94 66522043.76 61007437.38 65074453.39 64385765.56 69154554.36 61465213.45 60080566.11 69782767.9 62803851.63 60941354.98 74098842.55 49443012.82 66439582.53 64545880.02 64608563.74 61154875.97 62898499.22 68014727.6 77177146.13 67950323.65 66354160.21 63676455.77 69450709.14 67660718.63 88161122.32 67397457.02 67291943.72 60084318.47 65999427.74 68711543.58 71448546.35 71499174.79 71004649.65 62358797.65 65804555.16 39932539.18 40102106.88 36817114.5 32392377.7 35045361.72 35465684.07 52796283.59 51669252.32 72273999.03 64455209.9 63446396.49 66659638.93 69704113.75 65166856.51 68272752.16 70851446.86 83492172.69 86522295.01 64599224.8 58677591.07 60202074.25 64789935.21 64268249.98 63383872.82 67348251.31 65965201.87 44180510.75 45732445.61 66148270.31 73374740.74 69577183.76 58246628.7 63539694.04 66289492.38 65330217.1 67495763.22 65331730.37 68661364.63 68453635.82 69393566.56 65868321.04 64089286.22 64969064.28 70260326.39 62513142.84 65081033.73 58763898.77 59180923.24 30613050.63 29816617.19 28118371.69 27058687.41 33856249.45 33914221 44522530.13 43755325.68 72333781.49 66811774.97 66648259.88 68405237.79 67504299.77 78796579.47 79281121.02 54723888.3 67659524.45 60689233.89 76261346.91 67013493.89 62967449.84 65959931.26 65578380.96 67609401.95 66503642.24 68212848.87 43306053.14 44507645.25 66714107.21 67701119.82 64735650.86 65143068.13 67586739.69 68224573.24 76064321.51 66003044.67 70795063.04 63395287.96 69924882.31 64556744.64 72858202.5 64484379.14 64197012.01 63169046.12 70457892.13 67855720.95 57126527.07 58537303.19 31648380.42 31716518 28859214.4 25880198.09 29231522.51 29283174.78 46330815.26 47575081.34 70223729.64 57716763.63 57999196.33 59989074.34 67783340.24 66453503.22 80498891.45 76706499.23 60797972.53 64086309.04 73560314.4 74262214.59 65812462.94 65632448.92 54953243.94 63814883.32 67095879.56 47874605.46 47030495.94 70830694.06 69231328.72 66820024.01 52805932.56 65228314.82 69276705.76 79077353.3 69668919.1 62046304.41 86709877.39 68056775.98 66361385.46 66916217.69 70293961.23 67286925.82 69624222.27 59334078.9 57887116.53 40309506.69 40786600.35 35906779.9 58845938.73 - - - - - 498.6824 55.4 4 498.836_64.4 0 0 0 0 6319331.237 6281765.436 9885920.147 8620326.415 0 5799975.532 13645035.37 0 10829984.43 1877527.045 5572929.012 10930160.66 7684486.287 10223204.44 0 11913518.62 11192518.23 11202941.52 0 0 0 9036627.832 9929607.282 10415371.41 8575215.254 18818790.65 10822699.58 10425473.37 8008605.948 7272653.155 10627835.15 19049254.25 13250197.04 7962012.473 9254452.069 6074047.164 9722408.814 8460697.404 10052889.37 9670911.548 6482296.356 4868288.1 0 2571738.533 0 0 0 0 3001684.528 3064131.518 11550741.66 8014073.898 10382176.2 10535288.37 10326736.19 12872052.46 9877675.536 10261404.84 11792312.9 10948256.57 10200160.1 8020183.195 11996804.91 8848535.968 10654134.25 10712175.08 8162303.996 11770030.59 1807037.662 3297309.084 10441471.32 13396218.38 10459090.98 10058417.15 11992400.62 0 10285022 11709205.34 12002730.18 10143069.62 12287917.75 11853154.81 11712507.52 9555391.66 8846626.942 11706814.58 8354623.004 8641109.219 6201112.853 5774854.335 0 0 0 0 0 0 3782777.933 3344066.369 14126585.48 9594781.166 9771141.757 5606445.3 11175198.76 4632595.334 15546236.12 4202115.771 0 9306838.408 10655905.11 12904010.91 6771180.797 0 9462655.391 11413355.77 11274893.35 12811651.84 3788549.145 3396158.956 10464374.21 7905614.338 8583774.527 10252619.26 0 9232077.169 12782155.11 10941138.93 12385624.54 8288893.81 5345743.095 9660977.446 13498880.43 8224591.838 8593022.99 9030437.725 15385781.06 6941743.357 6457626.401 5974201.829 0 0 0 0 0 0 3947192.845 5071145.364 11026818.3 9828100.254 5877025.426 8922726.969 9517567.024 10186603.04 8204993.339 8484194.968 8691324.212 10962398.48 13758319.51 13253759.6 8796748.4 0 7515045.266 7920784.561 9074438.954 3154236.242 4649974.399 6478211.992 0 15152702.91 3379532.028 11148446.01 11314367.76 16415030.81 5024733.933 8194798.399 12268967.19 12458580.34 9889560.091 11322040.23 0 11478243.54 10440503.11 6740894.149 6591299.041 0 0 0 6598112.953 - - - - - 498.836 64.4 4 498.8607_45.4 16855224.45 11089969.4 4293444.775 4333456.325 40615784.76 41898408.87 31892627.98 37818482.52 54109573.57 49392809.19 36966077.28 40200008.14 56525922.49 62094902.03 50127087.33 47918638.61 48197160.15 47942807.42 58576481.23 45140429.2 36080359.25 55343674.2 27985807.49 54037515.61 46094996.09 46973227.74 47966775.75 41594947.16 49042938.88 39217726.8 50519259.82 35085743.38 37328726.71 57893746.89 51225501.95 31378165.03 51429563.27 47133460.43 38499960.88 59749750.54 56028420.9 56988618.69 49059996.58 49245588.97 41320367.34 48916450.23 2157339.118 1366715.889 1854773.74 3194183.877 7081453.31 6491036.057 25531285.89 28153386.51 55475787.35 38949037.64 24881537.66 44263689.72 60290683.54 23105896.13 44868268.87 49202105.3 60464179.22 47635194.81 41916976.99 49501255.49 39192520.38 41651441.83 46548180.91 40280566.98 67405902.98 56110173.92 25746964.69 20087607.83 46051622.05 53420650.48 53616969.6 41782680.8 46207397.06 45986237.76 49935974.83 57483426.88 48046167.82 57744500.22 52952063.77 54294294.74 44822199.48 52645817.84 47249408.15 55897550 48224464.87 54156981.83 38503368.61 39449651 4516066.861 4179176.67 1288359.062 5395919.485 6410759.798 5339408.438 22683339.37 22540911.08 42297908.15 47282631.24 49707399.89 41191843.64 51346391.85 66774622.44 68316829.01 67428085.39 62924007.42 32268847.89 56463070.74 47132183.9 47308282 48930739.34 44315318.07 44363168.66 46437468.32 40865075.4 22031895.88 19383286.34 46045578.54 53704883.42 46397189.25 45304843.57 45089434.03 48476307.81 57402023.82 47791201.12 46942594.2 46170653.56 61503596.85 54528090.38 49410759.08 43889740.27 46616760.26 48563750.8 47931168.11 58839726.39 32444536.18 31168501.07 4653010.757 5745001.954 3984011.607 7045852.044 6735603.079 7392392.382 25748707.61 25629521.29 55909912.03 38988259.14 35176406.15 40526855.02 46899390.15 51219834.29 41145517.94 45702427.46 46217562.11 38968476.14 58788895.01 47604459.82 34884504.39 44313282.47 52215775.51 52509965.62 57293006.66 25463878.46 24841299.76 63407984.97 54029141.43 58466848.7 37948473.21 49881442.02 54404064.21 70469645.83 42568714.99 61593674.17 73035584.83 51659837.11 50327002.7 55196229.55 54773704.19 43719096.07 47356991.08 34481177.84 28992718.21 7302775.331 6420541.836 6491900.502 19751562.61 - - - - - 498.8607 45.4 4 498.9014_65.5 619158829 565641481.8 550425021.6 555620229.1 754435814.3 725898305.4 531109660.3 403006561.2 665156780.8 506517811.8 504297363.9 537622940.2 554873392.8 505493124.8 572446197.6 504198626.8 563733469.2 425199405.1 516082475.5 629289329 415960616.7 453615006.3 417050140.8 534743399 623430068.2 442879179.5 417295634.1 485438651.8 404794346.7 426464955.5 404839766 515302113.9 484257959.6 431263624.7 517034542.6 428457135.6 404238227.8 607873562.9 411348698.3 612615966 726136117 439482115.3 517637691.5 544098182.4 723276733.3 624713242.9 335694620.7 405771415.5 453023380.9 460153341.3 407921486.7 476698253.6 490491464.5 589640497.9 642653828 513936307.9 660913218.7 430590351.2 703455834.7 584220886 561237902.6 622756549.5 468276473.7 336030889.1 511743463.5 394056174.6 367048845.9 398063052.3 374712749.3 464808996.1 398776749.2 388427607.7 434251090.7 432580677.7 552677805 494273350.6 657324918.8 537058209.9 639748064.8 514763039.4 577089504.9 677545587.4 669082835.4 645665262.6 578623805.5 511054016.4 643836720.9 377348281.2 667755318.6 574385549.7 481502632.5 547154322 547469292.7 618953505.7 413468123.8 421019571.2 361068251.3 292108067.5 393899408.6 377526382.6 415259055.2 524853523.5 531801278.4 506802445.8 451855431 507751912.4 508398737.1 506109183 504877516.6 425533849.5 485470014.6 614038204.1 681361515.3 599844198.5 552350756.8 570417627.3 582536264.5 631100295.5 568360017.4 644130190.8 509271431 533111717.9 624656345.3 622017259.6 583288247.5 565141630.4 658685273 587350490.8 582995775 555812155.9 604469771 579522111.4 531431280.9 558648108.2 590625456.5 599755624.6 530791853.1 560233083.6 613376009.7 579653364.6 575969981.5 455857332.3 214039776.5 197091054.9 354267181.7 291359833.4 260855649.4 457721251.7 353433999.7 362078630.4 339621687.3 414075981.1 561662404.1 322260187.6 501430541.8 600502981.1 655389623.9 648568841.1 606530431.5 571434899.4 607312118.5 531791798 514151098.4 631427016.2 626227735.7 598954047.8 502413673 528647384.3 363760839 589016670 519129424.4 580788340.8 588569464.6 595423256.8 626300550.7 611906195.7 640072619.3 619196221.2 429146883.8 584108986.9 630898224 555099719.2 656589889.1 614882158.9 553775806.5 566710860.8 485173927.2 313207515.3 427026649.4 435042079 532394927.8 - - - - - 498.9014 65.5 4 498.991_64.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1160049.704 0 0 0 0 719492.5812 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 827047.8623 0 1782837.699 823552.8176 0 0 0 0 1072506.438 0 0 867829.2549 0 0 0 0 0 1158471.071 0 0 0 0 0 0 0 0 0 0 0 0 2764079.989 1092714.565 0 0 0 0 0 0 0 0 0 0 0 0 0 715299.9814 0 1796103.6 1399772.412 0 929133.2361 773824.9623 989904.1649 0 1224903.445 0 0 1685194.501 937548.8222 640147.9364 0 0 0 0 0 0 0 0 3814858.152 0 0 0 0 0 1365833.129 0 0 0 2265608.185 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1782432.192 547562.3478 416544.1123 0 0 0 0 0 0 0 241863.0157 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2012280.223 0 0 842049.1669 0 0 0 0 0 0 0 2087833.904 0 0 0 0 0 0 0 237393.3798 1783367.851 0 0 0 0 C15639;C18819;C18883 CITCO;6-(4-Chlorophenyl)imidazo21-b13thiazole-5-carbaldehyde O-(34-dichlorobenzyl)oxime;Cloxyfonac-sodium;Primisulfuron M+ACN+Na;2M+Na;M+2Na-H Multiple NA;NA;NA 498.991 64.4 4;4;4 499.027_63.4 1507674.332 573008.2784 562356.8946 1036198.396 0 0 510935.8518 0 0 0 0 0 0 0 667031.6128 1147793.181 737079.9469 0 0 790644.3196 0 1203965.21 467910.7131 749960.665 0 0 512213.2394 1276135.839 0 4899669.549 786169.8262 540040.0606 0 0 1070916.387 8362954.514 0 654064.3006 658515.3024 0 1347890.994 0 0 1129365.126 0 0 0 699005.6189 0 0 0 0 1584819.941 569348.7692 0 0 955711.5407 1161587.444 3107833.032 0 3039096.051 0 2238972.155 0 2664518.93 0 0 99293.4381 984350.0985 0 1041715.602 0 0 1356622.659 0 2640205.357 948841.8223 2017791.287 0 0 0 0 3044758.42 2609377.466 1135068.341 4651496.927 0 0 0 625030.2776 0 0 0 0 3264479.271 0 0 0 1771112.755 0 0 0 0 0 0 712253.7399 4469311.491 0 0 0 0 3370275.678 3572721.627 2185612.821 274752.2042 752290.6209 99044.01938 0 0 2408728.93 0 904646.5746 1713610.633 0 2876144.468 2341263.614 0 0 3135228.618 1256574.166 1330895.816 2945547.31 1936547.679 0 6141791.064 0 1893220.222 3391478.377 2650405.976 0 0 3197760.01 0 747997.3699 0 1046311.931 427015.4404 1034535.932 541027.041 735807.291 0 817488.9452 532981.4809 374836.2204 1192881.021 0 4601454.771 8554375.627 1358673.917 1021263.506 965353.2167 1406974.205 1561861.748 908953.8293 1486431.138 989891.4428 841332.7334 599403.2934 319404.0071 1213140.029 1913672.064 664738.4128 0 0 1655670.243 1085406.428 1356700.044 935056.8242 877572.0034 1749490.862 871848.3227 0 1259391.961 1546881.886 1092679.603 0 0 815141.7134 528966.8105 0 833554.5555 C15311;C18508 NN-Bis(2-chloroethyl)-DL-alanine hydrochloride;Clothianidin 2M+H;2M+H Multiple NA;NA 499.027 63.4 4;4 499.0335_71.6 23618215.26 2758113.353 8223617.664 9102769.438 27043216.45 21927117.6 33859614.01 36169555.81 39753504.54 63365201.2 64480115.22 76979909.81 39202306.66 47216263.87 29237459.61 37396386.03 23886190.13 21908845.9 45407875.23 58552275.44 66534461.2 35340986.95 21192878.92 35849300.94 19120488.64 19185929.3 26568843.16 80647614.98 42448623.46 50877781.39 35698456.45 36124909.36 26342737.83 32598676.61 36240490.96 61350937.35 70591098.42 32269267.19 35404821.37 30934103.07 28547941.66 31114767.52 51785618.8 46097711.43 21469005.47 17897123.15 9837001.707 9826644.683 2210426.158 2271672.951 5454991.257 6880588.409 14207689.43 13718633.24 37900260.78 45902571.75 42922358.18 38231006.87 34741700.67 100305167.8 41758036.18 35438018.62 36409337.38 34204490.23 40011293.42 31942638.45 51442251.3 50860327.43 68367258.63 51196871.31 27872128.01 27183961.37 13603551.4 13882448.81 48595584.47 58175963.79 22690327.19 48997556.02 42184852.97 35304088.08 40998565.25 39293264.71 58219196.84 42136358.09 30834422.23 62158769.68 43954848.88 26199532.06 37427338.25 42336558.27 28670503.27 35696703.12 18191393.48 18957867.73 3696240.353 5468969.128 0 2430027.979 5971528.283 6704655.828 13009586.49 12680714.03 66834938.31 32524489.34 26992058.31 26572777.94 47304226.59 26509462.28 45138896.21 38091623.46 5963967.873 64751987.78 41014043.56 66667810.67 37193655.01 34137529.44 32118157.91 55023227.63 53303223.28 53491105.73 12346425.48 12661272.72 54116554.51 25770499.66 33923114.72 46159065.29 40691166.11 26772899.45 48579858.09 50424321.17 45373119.72 33156673.78 46707884.5 34030242.11 67322654.16 42819200.01 56695185.26 33946846.82 63839413.38 18131879.41 20288308.69 18983008.39 6221632.582 6605262.737 0 0 9951827 9611539.34 15276997.92 13750478.54 33875836.47 34199866.28 31766306.6 36324614.48 52176105.87 31893961.13 25339372.29 25836142.58 50499784.74 64967907.42 34952677.98 64175394.48 41172636.94 28641767.24 45537260.4 33832652 39533012.96 13826347.65 14063073.11 29092981.94 38731591.88 57391112.33 24522736.77 76673455.54 60955740.06 53385556.3 39371640.74 43311716.45 40468080.11 55102090.65 49043665.5 39276453.09 33057224.3 63511488.76 38013065.16 22822034.7 23434698.52 10869224.56 11166154.06 0 39995933.8 - - - - - 499.0335 71.6 4 499.1029_80.8 0 0 0 0 387605.1447 0 0 2825854.183 144965.208 0 2096573.218 0 0 195599.2472 0 102506.0651 0 0 0 0 0 0 0 0 0 0 0 0 437035.319 0 0 0 701201.1922 0 0 0 0 0 0 0 0 248819.1764 349626.2001 0 0 0 0 0 0 0 0 0 0 880871.577 0 0 0 0 0 4129550.587 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1466251.978 2850628.633 1393998.602 0 850096.5886 0 0 0 0 0 0 1851553.615 0 0 0 0 0 0 0 0 0 2382375.381 0 0 0 0 0 0 0 0 0 525859.1394 0 0 0 1148289.347 0 0 0 1352260.955 0 686036.0046 0 0 0 0 0 0 0 1510020.875 0 0 0 0 448736.5247 0 0 0 0 0 0 0 2059611.062 0 0 0 0 0 1478939.451 890514.8057 602067.4193 687722.7635 0 0 584576.2927 1612896.27 1606564.261 0 0 0 0 0 0 0 0 1888877.779 0 2546915.626 0 0 0 0 - - - - - 499.1029 80.8 4 499.2126_79.3 206253.408 0 488809.8115 0 145554.4341 1312245.184 1324738.753 1038129.039 694035.0817 582992.7359 610306.354 349500.365 526487.8586 547011.7471 1129303.997 905409.2897 1238707.783 1092515.398 861959.6283 855382.3489 487423.0501 388571.7565 581903.2552 629598.3304 29574.2664 14021.71313 809227.6875 693075.1657 576743.1086 127316.1809 964995.2937 823808.3558 659725.8667 630741.3725 680868.8531 0 227360.9361 528843.0638 869311.6029 695270.5845 543253.4727 171597.5401 493917.1448 418717.5455 222531.7331 604381.985 866037.9245 0 0 44777.44667 0 0 160369.3889 257946.6873 810436.2104 1167825.964 758065.8441 725213.2145 798616.0946 373563.1967 936510.2552 485214.5011 197358.1453 513305.2896 476597.4081 802236.1605 838121.6402 583636.0721 667058.7721 783368.8553 907639.0089 647053.5864 235878.7561 233152.0972 589782.0649 705275.1392 723719.4093 1125782.207 713099.1912 631682.3127 926160.8754 998084.0315 508809.1935 623833.9931 900728.1375 177159.2682 819227.371 1041081.714 678133.7829 540900.2401 715853.7129 668219.4222 182535.5889 211598.5791 2573196.027 328541.1177 273376.6826 274974.1911 249850.5224 190968.5734 215308.0437 232908.6134 775777.2712 1022202.107 235485.71 1150212.081 902895.1028 920787.4331 807231.7056 0 442574.5424 654154.8756 532864.9258 387769.3617 670516.5622 782337.4869 1188761.136 729294.9655 512091.2761 762501.0632 182170.8543 219248.095 643083.7328 746844.587 811326.2508 593381.0642 678257.0155 481950.4976 2541442.93 0 463914.1197 577562.2137 488953.1192 889008.6166 771253.1489 773210.804 837826.2525 836922.7476 654330.0786 694705.9371 224790.6306 795075.2573 354879.5823 115276.4841 57977.59308 330217.7144 630253.7394 416519.0569 338649.7901 530617.8857 769820.5973 1171858.806 572052.1575 987663.5362 556752.8632 553383.6797 321955.4148 1925128.421 708276.9797 381928.0973 461987.8399 917020.0841 0 0 0 338142.0827 938199.5458 446471.7671 374769.9498 579636.5685 284667.0824 0 915915.5268 609580.3644 455122.0395 636084.8784 470294.3056 753546.4075 868271.6654 540077.532 394940.8849 555494.7375 751880.2521 518035.8187 492163.8117 424297.5556 389788.8502 1092986.685 383943.1243 305853.0271 491197.4253 C11657;C11658 Iridodial glucoside tetraacetate;8-Epiiridodial glucoside tetraacetate M+H;M+H Multiple NA;NA 499.2126 79.3 3;3 499.3432_37.7 9793640.722 2134950.195 0 2272635.082 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7371312.561 0 0 0 0 0 6215505.135 0 0 0 0 0 0 0 0 0 0 2196413.3 2456670.996 2768362.734 3907740.667 4127545.893 5824301.519 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3658622.791 2174794.744 3773779.722 2949534.6 4402622.422 3468271.53 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3950966.351 2611929.717 2031712.711 2567264.363 2577963.84 0 0 0 0 0 0 0 0 0 12290699.97 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2437885.815 1442770.526 1647742.922 1670859.428 C04102;C11050;C11051;C19874 1-Palmitoylglycerophosphocholine;1-Palmitoyl-sn-glycero-3-phosphocholine;25-Hydroxy-24-epi-brassinolide;26-Hydroxy-24-epi-brassinolide;26-Hydroxybrassinolide M_[+3];M_[+3];M_[+3];M_[+3] Multiple NA;NA;NA;NA 499.3432 37.7 2;2;2;2 499.3548_28.1 20967561.67 29985211.88 35588295.67 34641756.29 0 0 3059084.658 4176347.805 5140100.624 3316123.894 3713712.39 4817733.247 7883702.91 4848962.175 3983305.742 4162869.406 4242226.246 4020461.567 6283882.653 4421039.538 4205652.887 4589328.937 2360702.046 5631116.703 0 0 3264304.984 10420103.23 2533078.583 38928268.82 5896607.434 3533924.229 983848.5051 3680432.019 5608078.869 30306830.49 5599319.992 2934346.597 3657217.203 4728714.734 5172034.01 3855884.253 3303054.983 3505894.859 0 0 32329876.01 31546980.19 32853663.67 35920023.31 43280529.71 41232084.07 0 0 9022672.413 4614944.639 1467469.682 5690080.345 0 4911045.138 6257713.316 4493917.685 6245703.856 4032925.304 5985290.876 7047895.782 5650457.382 4802785.36 6864573.952 3837319.279 11486807.16 7045467 0 0 4786448.445 7548329.917 5502161.076 4546277.135 5857195.687 3608039.123 5818266.504 5231117.794 8246010.089 6074529.951 6861949.714 6269643.498 4756083.932 5130470.243 4702286.502 5026172.579 5163313.225 5821548.72 0 0 39777100.95 38306570.78 31287259.54 36928889.73 41289371.99 41217314.07 0 0 4270388.888 7729979.041 3710264.827 4054392.916 6928296.937 8193992.846 14326984.95 5275042.783 4248210.517 3712844.674 7065380.234 6966126.661 6877827.155 4807700.784 5179688.392 7918928.413 7064624.37 5512912.392 0 0 5662181.299 4141965.306 4014091.925 3434723.611 5163389.755 4485919.577 6135181.668 5072551.092 3968967.819 4885077.624 8692215.612 9529920.265 3205664.757 4125441.988 5605750.624 3822349.525 6006576.97 8052275.952 0 0 37560127.88 37230426.68 33927971.47 27143799.21 27942605.26 28722833.23 0 0 5561942.284 2976960.769 2703469.774 1656095.03 3768633.034 1623706.563 36563632.49 44643554.33 6704439.109 1898827.686 4528177.521 3266271.093 0 5653026.113 9783868.502 3438996.227 6694763.432 0 0 5565959.519 2033048.399 6668233.16 3776853.571 5367410.42 3856049.604 7316691.228 3222807.204 10139195.02 5470614.059 6005746.704 4589381.699 6396482.76 2595912.284 3217701.588 1257976.882 0 0 29317683.79 30937527.22 27547456.7 23758986.81 C08607 Neurosporaxanthin;all-trans-Neurosporaxanthin M+H Unique NA 499.3548 28.1 2 499.3716_26.1 0 0 0 0 0 0 7627505.995 17471472.88 24010921.63 15513037.77 18348495.4 24362759.12 39627118.98 29596482.82 25506395.83 21487558.14 17746174.88 21451419.31 36245085.1 20942618.59 16578518.49 18503214.11 0 31507041.78 0 0 14621374.86 44314184.83 8725779.422 0 34210785.07 13776753.27 0 15624521.6 18996394.71 0 18556871.82 11286395.9 10746190.72 22757407.99 21509514.8 17550384.2 14987923.35 16549337.62 0 0 0 0 0 0 0 0 0 0 35617416.82 15370612.72 0 13700869.65 23367494.2 17537378.66 21628315.23 17252875.69 27588772.83 8423561.238 17170834.58 36328898.09 20108534.09 14408809.14 26693135.72 8552681.538 51817590.32 28726376.74 0 0 15379595.65 23975673.17 27106585.87 13473834.16 19513829.24 13375703.94 22177228.82 12937165.76 34639876.43 23286170.38 28920695.36 20832044.99 20063420.42 12846207.88 18815997.41 13742166.42 13703145.57 21816838.76 0 0 0 0 0 0 0 0 0 0 17817792.23 30205228.99 10605365.8 6231991.489 29432148.44 43767219.95 53886516.2 24523146.33 15485105.48 10684501.38 19880487.03 21716693.94 25473036.26 14764381.2 14629225.67 26568603.05 24004208.93 21427397.23 0 0 16737064.63 18009311.52 20569880.24 15361779.17 15563820.27 17641367.81 20961586.03 15271542.16 15272780.33 16280262.51 34735325.9 36858174.99 14859896.8 13939050.91 14536139.94 15858625.57 22571282.32 26051526.06 0 0 0 0 0 0 0 0 0 0 19647810.82 15443690.2 14240982.86 14404833.65 19350444.66 13461695.37 0 0 21589521.46 14489068.92 18038444.6 17299526.78 37821902.29 50214548.94 58094629.75 21213637.19 24300117.83 0 0 18614037.22 17444886.9 26962395.6 17363789.48 18745218.17 18484311.99 21627074.81 18271898.65 32846082.91 15104834.63 22934821.33 20203331.91 24550912.97 17231255.05 15220405.14 11503794.77 0 0 0 0 0 0 C19656;C19728;C19839;C20716 Sarcoaldesterol A;(3beta5alpha6beta11alpha)-Gorgostane-35611-tetrol;all-trans-8-Apo-beta-carotenal;8-Apo-beta-carotenal;44-Diaponeurosporen-4-al;Protopanaxatriol;Dammar-24-ene-3beta6alpha12beta20-tetrol M+Na;M+2ACN+H;M+2ACN+H;M+Na Multiple NA;NA;NA;NA 499.3716 26.1 4;4;4;4 499.6891_25.3 0 0 0 0 0 0 574611.7923 1746591.312 1615384.925 989174.4128 1803045.192 2626300.153 3174696.891 2989957.655 2010364.269 1856656.71 2059286.689 1977400.916 3472858.087 1617431.471 1451719.126 1259817.835 2725556.91 3059619.736 0 0 1633608.874 3520572.533 868663.3655 8464292.302 3149805.707 1657151.561 0 1930560.67 1429107.645 7739897.188 2399295.187 1880079.398 1257941.169 2139335.988 2164937.192 1795715.252 1715308.52 1569472.752 0 0 0 0 0 0 0 0 0 0 4389943.634 2269364.461 1219472.925 2632909.097 3233476.394 1988660.939 2960086.443 2547060.929 3841881.992 1195902.517 2297264.707 3455683.01 2342248.298 1182722.231 3157129.805 1387718.635 5064439.564 1834240.116 0 0 2567180.712 2554149.216 3125826.043 2162460.859 2954525.704 289554.0336 2846482.621 805301.4006 4884915.19 1603397.609 2552022.777 1677583.71 3031392.359 1681865.974 1918476.78 1077541.143 1373439.448 1754799.252 0 7150765.293 0 0 0 0 0 0 0 0 1955195.294 1791362.031 1268287.787 1245090.844 4042431.084 4972999.127 4826679.241 2494288.561 2734715.36 2365432.774 2982141.213 2634890.658 2675773.458 1692793.956 2780787.105 4860717.67 2713803.98 3032787.736 0 0 2452628.241 2133617.107 3381759.422 2181726.194 380276.6774 2892191.571 2333975.586 1080261.953 1805801.83 1948682.19 3394526.456 4636205.403 2252457.753 890093.3735 3122056.592 1857280.629 2873844.549 3074160.593 0 0 0 0 0 0 1005078.717 0 473212.037 0 2164084.104 1268224.49 2235644.392 1586548.789 2648407.98 1602279.367 8664667.048 8083320.401 2747345.635 1689037.865 2709993.611 1903594.024 0 0 2504966.806 2351337.156 2952167.84 417891.392 0 1857629.373 1994457.052 3534889.066 2074242.278 1827615.264 2531542.164 2354681.418 1812045.498 3563515.537 2584622.077 2755927.277 2542734.942 3137404.093 1819807.207 1540120.91 1040362.984 0 1571661.447 933867.4515 0 0 455444.174 - - - - - 499.6891 25.3 4 499.8451_27.9 0 0 0 0 0 0 0 0 0 0 0 0 0 1899157.857 0 0 0 0 1204288.122 2111040.445 1886154.383 1966157.097 1340086.795 3270448.91 0 0 1863867.795 3991113.358 0 39424955.75 3380204.253 1711598.807 1723172.391 0 2954217.489 30474085.39 0 2135416.558 0 0 1567521.867 1485006.409 0 0 0 0 0 0 0 0 0 0 0 0 3888454.731 0 930598.8997 0 0 0 4141851.578 0 2489804.067 0 0 0 0 0 2491194.342 7140242.232 7896078.066 0 0 0 0 6581503.464 0 0 0 0 0 4745049.402 0 0 0 0 3046674.785 4248623.782 3099514.821 0 4698307.765 11607360.13 0 0 0 0 0 0 0 0 0 0 0 7475874.539 0 3710531.886 0 14771928.46 10762378.62 0 5176037.728 3854860.316 0 0 4181066.377 0 2251326.927 9128619.121 0 5719072.225 0 0 0 0 0 2288512.307 2748294.353 0 0 0 4099862.743 2466995.209 2738448.157 10774752.86 0 0 0 0 6998308.229 4683485.592 0 0 0 0 0 0 0 0 0 0 2933810.171 1603438.123 2060383.369 2262418.213 1264169.332 0 27261418.73 32998278.46 0 1531946.893 2693778.237 2790181.629 0 0 0 1911740.174 2924831.766 0 0 3532377.299 1307333.914 0 0 2556141.924 0 3965630.129 2151375.94 2409407.284 0 0 0 0 0 1190513.696 0 0 0 0 0 0 0 - - - - - 499.8451 27.9 4 499.8583_48 2099283.614 0 0 0 4136355.455 4830947.374 2611822.556 4328557.175 6587429.673 0 5495882.586 0 2953556.083 4306107.039 4680083.282 4800748.074 5342171.073 3935974.279 4757388.161 1919784.779 2552186.04 6341002.713 3258745.002 1848258.927 4634809.127 4547661.566 3656546.95 5627830.385 6143472.537 7467574.67 6555000.696 0 6209062.583 3403861.423 7336056.992 10380411.57 1339920.311 7519216.287 0 8268941.062 4404111.236 8970844.697 3976057.33 4885605.802 4800713.821 4664184.142 0 0 0 0 0 0 3674271.513 2792171.494 6635620.464 2573489.589 3017185.437 2819846.376 3966424.818 3968502.121 2645972.082 4368726.834 7358583.296 4635185.421 4913197.483 8020327.824 7211031.609 2985650.146 3454967.057 2193349.81 9846838.83 8169698.913 3066711.066 2306138.167 3873603.333 4068557.232 9746625.733 5601454.628 7458327.558 3986487.335 2602176.221 7344013.996 5150130.404 5442604.805 5807665.459 5369058.255 4370766.135 3636883.48 6219207.308 9188937.418 4283135.557 3300409.543 3982108.134 4271288.313 0 0 0 0 0 0 2503683.903 2490622.477 6400009.956 3704219.894 5439035.424 3911552.56 4776913.725 8555802.374 3552421.219 5604885.12 4390785.364 4415922.007 3560146.218 3038654.158 2346007.371 6679513.202 4518049.773 5129445.097 9079255.618 4309090.97 2576073.333 2543869.78 7026554.86 7310177.162 4384826.555 6058590.369 4674403.357 5193570.56 7476439.009 4937956.42 4804234.249 6086327.353 7223344.874 5875694.395 5003212.607 3923640.089 6020846.776 0 3222134.039 9775208.084 3710786.313 3389902.904 0 0 0 0 0 0 2474315.7 2665938.099 4713179.396 7199533.061 3618872.647 3244283.446 4664792.618 3412182.29 12864891.48 11107912.95 2440844.543 3008088.626 5669708.19 3865601.219 3012540.329 7184983.997 4924558.95 4764051.619 6634763.815 2426621.665 2652393.526 6538618.473 4317435.768 3407267.089 0 1891042.482 5778024.112 6180395.496 4891201.531 10231323.71 7572376.262 5734373.972 4990853.016 5459542.334 4602940.531 3056646.6 9334624.176 3762797.181 3477636.874 0 0 0 1875087.159 - - - - - 499.8583 48 4 499.8726_25.9 0 0 0 0 0 0 4634423.894 9440213.133 11129224.81 0 9217249.918 14644113.54 17977876.95 11404703.13 11951093.84 8976532.567 10567872.94 11410785.23 14528718.54 10194417.44 10519615.53 8816195.193 0 11880417.06 0 0 9693277.704 17764517.45 7924634.986 0 13563084.61 6978262.853 0 7773206.391 9823544.165 0 8950125.518 7514928.436 5286740.523 10138015.04 9960414.244 7934471.556 7907071.663 7272290.088 0 0 0 0 0 0 0 0 0 0 13715699.47 8387924.915 0 8340193.53 12622761.38 8401519.386 11373652.43 9699988.023 13992634.46 5604584.966 7204779.237 14905566.08 11121645.33 8178865.539 12655343.87 5701969.073 19895874.91 11691209.97 0 0 7875414.301 11329288.07 12513080.2 7609423.508 9786024.469 8100638.93 11099104.49 8545774.889 15818852.79 10939056.08 12925601.8 9015969.22 9781044.517 6717836.578 8653509.242 7048255.338 8388870.585 9682573.002 0 0 0 0 0 0 0 0 0 0 9578820.681 9351080.3 8404001.565 6307308.722 13346817.26 17637102.77 23195636.73 11264172.93 9851105.505 6215441.644 10951817.37 12172745.27 13519135.36 8504815.703 7065093.443 12125408.4 11842423.4 9751139.815 0 0 9500120.005 10938651.66 10911777.51 9737849.529 7527297.601 9183482.637 12446200.57 7638661.657 8513835.289 9126651.472 14513476.35 15133672.82 8446604.985 7868232.537 7459760.362 9090974.97 10037398.54 11418657.63 0 0 0 0 0 0 0 0 0 0 11036757.47 8401709.056 7114446.601 6794528.156 11357388.96 6673470.205 0 0 12543446.08 7621383.198 9662741.961 8751161.446 0 7479363.423 15566598.4 11977049.53 13750080.88 0 0 10235147.17 9240250.596 17273839.07 9031598.587 10017407.4 8564175.008 13672941.62 9165206.182 20344846.05 9089697.386 13473006.92 12583565.79 12636877.37 9843680.094 7465118.111 5261557.917 0 0 0 0 0 0 - - - - - 499.8726 25.9 4 499.9045_65.4 43700036.51 37228446.33 37896090.91 22221856.55 56474959.35 46230572.78 51588995.43 44785367.26 46817019.41 50435363.22 48336812.81 52582320.15 43864701.61 46786109.55 43580389.74 48279155.77 45199914.51 50747966.07 49898705.46 54042979.67 48699251.02 56246576.22 49190283.35 56196430.6 52034722.61 56012286.09 49075851.65 46650007.73 49085107.01 54352714.02 47211878.55 51980328.38 47094098.85 52170586.72 49897883.34 51205436.92 48877060.38 52362913 48634783.03 51685308.49 53363910.59 56745424.26 49071960.9 53438744.74 44911702.22 51705294.94 33205776.35 33960282.95 20170473.15 30158091.92 35818112.24 39177405.72 52378999.34 52755103.49 58277973.32 52724839.77 49090549.79 54994394.83 53646124.96 51768814.3 58896627.67 55750540.64 62847089.11 39406095.6 54305293.2 51643495 45417099.51 54500202.73 44602311.26 49233907.1 52120149.89 49210673.22 42412610.63 42087210.58 48380241.27 50878365.05 50941154.16 45350755.52 48098019.35 51581034.52 49576485.55 51976900.98 51028488.21 50086366.42 48329426.63 44523401.04 46544471.17 45951628.64 51799765.03 50228116.77 46822305.38 47002403.18 46711538.92 45353087.33 29402330 31006369.3 25071040.43 37303533.37 33897233.71 37087567.23 48308598.63 47937438.25 55467868.32 51612542.75 49712936.35 53501133.65 52524083 52659562.41 52488919.85 34230741.74 37752799.51 46041366.82 40988173.29 44516003.47 42966276.34 51147961.65 50291983.79 53959252.51 49114684.05 55418988.72 45805911.15 48095168.53 54614017.96 53261964.52 50888542.92 49837545.82 54316167.12 52617131.48 52358047.65 49214704.08 45686499.29 50386940.92 48254266.26 49679325.56 51977112.97 50915497.37 47030308.41 48828016.67 53172751.65 49164891.38 50423009.7 36038589.39 32569478.58 26037706.36 31694515.06 30768443.71 32215406.17 35894727.85 32985536.35 38610778.53 42068349.04 53199288.14 50564353.14 41164797.01 47121447.84 54032060.49 38967513.51 45062250.88 47606272.7 46976696.01 53297704.11 49683411.91 36941571.4 38449966.36 38249313.18 53426043.84 41645338.95 39912445.24 48468455.65 52979408.53 48121245.81 56928083.04 51688729.35 53227676.83 53967841.36 49542009.02 55133105.57 53129356.81 43630348.31 52530176.94 55665697.11 50821782.41 55579647.51 48680668.22 50791694.41 50866995.48 51180021.67 43404939.38 43157290.28 40187698.3 49710943.19 - - - - - 499.9045 65.4 4 499.9716_64.6 13663837.16 24364247.73 18597586.1 15421211.02 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1604382.353 828954.9602 0 0 0 0 0 0 0 0 0 0 1869493.796 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19250345.05 17229367.84 24455610.82 22940045.49 18011006.53 17239700.63 0 0 0 0 0 533777.5291 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272641.1503 0 0 0 0 0 0 0 0 0 15298555.92 15404736.8 23254467.85 22546022.86 17197193.4 18112575.87 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313090.5071 0 0 0 0 0 0 0 0 0 0 0 0 17130661.9 16780158.4 22645018.76 17157364.32 22705165.17 16208728.28 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246846.3976 11514743.22 18678573.22 20894234.74 18237028.2 C08070 Miconazole nitrate M+Na Unique InChIKey=BYBLEWFAAKGYCD-UHFFFAOYSA-N 499.9716 64.6 4 500.0191_25.3 0 0 0 0 0 0 1143168.694 0 0 0 0 0 1931503.227 4136015.878 2257436.048 1807322.226 0 306544.1059 0 2530727.641 0 0 0 0 0 0 0 427744.1037 0 0 0 0 0 0 0 2355311.537 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305315.3398 1411619.326 0 0 856662.6302 0 0 0 0 0 0 0 0 0 0 2080520.51 0 0 0 0 244658.0504 0 617085.1672 0 1744603.997 0 0 0 1979557.664 0 0 0 0 0 0 0 3623540.857 0 0 0 0 0 0 0 0 0 769442.51 0 1884927.18 247676.0156 0 1610355.334 0 447696.6922 3073639.471 0 563267.8121 0 1961422.527 0 0 0 1367628.536 0 0 883529.6356 0 0 0 0 0 2449614.313 0 1157774.12 0 0 0 0 0 801401.3787 0 0 1156630.416 2710576.903 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373790.9424 0 0 0 5178219.672 2765033.855 444913.2763 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1336512.561 1908899.951 0 0 0 0 881921.9302 2042669.619 0 0 0 0 0 0 0 C00459 dTTP;Deoxythymidine triphosphate;Deoxythymidine 5-triphosphate;TTP M+NH4 Unique InChIKey=NHVNXKFIZYSCEB-XLPZGREQSA-N 500.0191 25.3 4 500.0304_24.6 0 0 0 0 0 0 0 0 341228.7433 0 0 946145.0744 0 1839335.445 340158.8039 3058594.481 550517.9324 0 1953122.475 0 0 2280537.872 0 1131054.937 0 0 0 574814.0204 527377.4041 0 1168058.045 1063326.577 0 1954851.302 0 8728496.022 803908.1843 0 2299257.112 0 0 0 1169803.795 0 0 0 0 0 0 0 0 0 0 0 760815.6323 681816.696 0 3961413.616 1516920.395 0 0 1221094.498 2761453.316 0 0 2442717.464 0 0 0 0 4447558.61 709459.6815 0 0 0 912247.7917 0 0 0 1310707.021 0 310932.4791 1027663.381 0 2736553.022 0 967476.3863 612349.4672 441862.6802 0 0 2500019.101 0 0 0 0 0 0 0 0 0 0 754758.9195 532609.5577 1335249.762 0 3278278.747 0 2278001.236 880719.6592 171877.0877 1917362.675 0 3108347.551 2443386.08 0 4618970.344 0 909441.1301 0 0 0 2151136.689 1074920.073 0 0 0 0 1465284.081 0 0 1963667.965 0 571156.4156 0 336075.6381 1480843.442 240376.2934 0 0 0 0 0 0 0 0 0 0 0 0 613267.9164 0 1037682.084 1449693.263 1650364.641 0 0 0 301519.0262 0 0 0 0 160049.2254 0 0 795590.2921 0 0 1661827.176 0 0 0 1801823.578 0 0 1231599.501 3764411.491 0 978691.102 590736.6748 0 0 150949.201 0 0 0 0 0 0 0 C06885;C08113 Cefotaxime;Cefotaxime sodium M+2Na-H;M+Na Multiple InChIKey=GPRBEKHLDVQUJE-QSWIMTSFSA-N;NA 500.0304 24.6 4;4 500.0361_69 10891529.21 1922178.822 960817.6982 1163392.098 2187565.898 3733579.005 4478171.057 4941889.665 8427669.699 9257911.638 11730168.24 11823702.2 6196073.345 7048224.587 4940733.209 5448184.169 3180784.269 4053110.396 6772254.102 8451842.664 11841667.73 5501201.978 2719443.263 4853372.865 3490067.554 2087229.5 4569496.469 12436692.28 6930632.13 4987283.49 5200216.743 5802273.468 3265809.605 4096309.51 5702679.289 8130784.505 9315892.304 7849759.051 6622000.017 5485676.61 4113820.341 2728513.616 7006114.576 6276146.207 4669762.586 2321190.072 2051509.413 0 797576.9108 0 0 0 1381946.919 1661269.281 4986409.027 7184287.419 5731798.181 4636854.193 5241100.443 15015907.91 5928295.657 4659454.016 4231786.241 4501464.128 5632373.094 3441457.667 6800344.804 7102106.717 10559611.73 6438981.675 4564607.831 3144214.684 1982696.176 1954347.651 7620979.613 9600961.182 2442016.799 6177593.722 8857336.723 4159746.335 5756292.638 5388299.838 13697816.1 5959624.863 4637088.567 9198249.029 6208229.113 3122837.74 6577505.799 7087887.475 3202448.604 4505903.785 2977516.091 4079980.37 0 0 0 0 0 0 1361995.154 1268215.987 10949007.97 3754210.864 2841767.639 4514995.771 7964808.595 3487832.378 7284695.363 4827926.279 0 9458630.773 4140390.737 9734032.229 6211229.91 4013431.866 3791271.968 8204821.669 10197265.85 7219297.521 963380.6606 1037852.365 9249734.65 2448818.061 4093665.318 7952728.876 6247869.456 2857686.421 6316050.213 8185973.597 8726156.481 4149283.547 6053930.998 4518482.185 10367856.91 6926260.424 10760834.87 5987838.215 9542904.61 1651308.936 4073186.41 4091143.174 0 0 0 0 0 0 2132008.941 2235102.603 3445941.102 4673865.641 3451388.846 5465876.665 7333156.877 8153237.443 2769120.215 2523813.125 7203526.139 7604039.259 6519697.005 8188131.747 6096065.224 2432021.666 4072319.79 5827232.4 9400010.463 1414392.797 1853925.245 5137741.162 8237669.301 7190622.618 3577832.21 9671988.782 6405234.772 4121428.623 4604208.701 4964024.517 5613859.555 7404694.442 7757152.078 4727279.788 6273161.244 8637608.9 4362349.837 3353970.419 4186243.992 13489990.18 0 0 7266284.142 - - - - - 500.0361 69 4 500.1458_77.5 0 0 0 0 884210.6777 1071495.278 0 6384846.964 947104.8437 0 836741.2314 1332772.05 1855377.272 579627.1172 673510.8538 506279.1407 995716.2593 393678.756 1078043.863 0 1224370.142 907568.0712 1150201.063 1669678.276 1233000.329 1214466.057 1509490.872 1552976.482 1173970.375 2722441.056 2269403.405 1726924.937 1750040.758 1060632.83 1154890.889 2662431.138 3339025.987 2144577.81 1135514.188 2414406.569 1657096.244 2647142.175 1241249.632 1440032.125 1679427.055 1765280.777 0 0 0 0 0 0 174748.3179 111133.4621 0 0 149353.8703 517497.8567 653252.0651 854875.5784 522875.1746 897001.9239 1704760.456 1108441.385 814041.9257 661864.2202 441050.2972 1646983.745 2097838.418 2195258.298 625678.4056 2873009.027 607174.3563 439751.3939 5449275.917 754210.9244 1627924.645 673607.9389 1017984.478 3143183.406 1391079.558 1437792.877 1578900.981 4638340.75 575923.3098 3059019.793 3227314.369 3089876.2 1721547.894 2902758.527 1399219.707 3455883.029 2097250.008 2535625.982 0 0 0 0 0 0 0 0 941692.1122 625501.3865 2086112.753 0 1020422.331 518775.1289 452441.9439 2790726.782 1372233.702 163934.1402 1865072.943 969679.2469 1124471.942 755324.0577 905512.2251 1701342.969 934066.2339 1198626.889 102622.0529 306585.6791 862611.6776 2355109.612 5028727.462 1555401.906 1967469.842 1100466.495 3936954.043 3185708.358 1709989.391 1894657.247 4474875.258 1846995.295 3890316.451 1882418.785 2604021.656 1997869.054 453526.5095 1667949.118 2369654.154 1766931.204 0 0 0 0 0 0 95418.13878 126917.8301 528751.9144 337059.6285 552116.8306 500609.4887 1165861.92 813423.5123 1068014.362 705548.7126 658800.993 2046404.738 1271251.7 1376843.767 2036811.343 1068318.77 538689.7197 2332944.411 635504.0482 276046.376 295603.2691 1535067.794 1575352.379 1095837.42 528492.0621 2442937.706 2091638.875 4651240.19 2588099.846 1537733.312 4620223.615 3106208.236 4027031.085 3621190.918 1955826.865 867797.0348 3727669.54 2764542.152 2544780.941 0 0 0 0 - - - - - 500.1458 77.5 4 500.2674_291.1 0 0 905621.7248 1019659.273 335152.9646 340625.9752 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328657.3132 457516.3174 0 0 0 0 0 0 391481.1662 0 0 0 0 0 0 0 0 0 0 0 0 352424.6962 1982894.543 2211143.877 719481.0266 0 1084212.593 1407063.058 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 877261.5597 1008661.591 0 0 1282103.534 1196519.965 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 891661.5394 1280817.57 0 97989.35698 1559303.18 1647044.478 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1428004.414 1529835.83 0 0 - - - - - 500.2674 291.1 4 500.2761_39.1 0 3982953.93 1886041.863 1921150.942 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43925392.39 0 0 0 0 0 18652520.05 0 0 0 0 0 0 0 0 0 0 1850702.575 1852125.82 866301.2353 0 7824868.269 7452204.822 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7890874.956 6746568.641 10807891.04 7929823.743 5721650.218 5845030.212 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4995655.023 5100942.019 5460068.968 2102018.438 1957976.779 1912336.04 0 0 0 0 0 0 0 0 27934176.84 45390014.33 0 0 0 0 1670406.612 3257624.742 4519558.811 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1970717.957 1906498.181 4363307.042 4418224 C03805;C20552 Stearoylglycerone phosphate;Terpendole K M+ACN+Na;M+H-H2O Multiple InChIKey=GTPATKZCXDKGQS-UHFFFAOYSA-N;NA 500.2761 39.1 4;4 500.3005_32 0 0 0 0 0 0 3517249.725 0 0 0 0 0 4995511.508 6581094.904 0 0 6386687.883 0 2398188.115 0 0 0 0 0 0 0 0 7936875.992 1706486.346 0 0 1305590.994 0 0 0 0 0 0 0 0 0 0 4618975.017 0 0 0 0 0 0 0 0 0 0 0 6350750.346 6745311.818 0 0 0 0 3895009.038 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2474085.906 0 0 0 0 0 0 2118299.844 0 0 0 0 0 0 112933.1085 0 0 0 0 0 0 0 457049.0655 0 0 5336525.053 0 0 0 0 0 1610480.198 0 0 0 0 0 0 0 3828355.837 0 0 0 0 0 0 0 0 0 0 1914340.593 0 0 0 0 0 0 0 6722177.072 0 0 0 0 0 0 0 0 0 0 0 1764769.631 0 0 0 0 1104827.138 0 0 5559438.201 1118781.426 4321775.366 0 0 0 0 2962461.723 0 0 0 0 8122983.463 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C05463;C05465;C16868 Taurodeoxycholate;Taurodeoxycholic acid;Taurochenodeoxycholate;Taurochenodeoxycholic acid;Chenodeoxycholoyltaurine;Tauroursodeoxycholic acid M+H;M+H;M+H Multiple InChIKey=AWDRATDZQPNJFN-VAYUFCLWSA-N;InChIKey=BHTRKEVKTKCXOH-BJLOMENOSA-N;NA 500.3005 32 3;3;3 500.3431_28.8 0 0 1797363.357 2539300.43 0 0 5484303.139 4883658.42 3748681.217 3784497.981 6966959.169 7358781.612 5496765.798 0 3781545.942 6494754.331 3290689.436 2905203.098 4221149.018 0 6249523.785 0 1775183.542 10514525.09 0 0 0 6496328.666 4894806.693 34700782.49 4563684.442 4781764.711 3018007.314 4443427.872 5037746.392 28511564.07 5989603.683 4150234.385 3419417.478 5822514.204 7158150.616 5352074.516 0 4377926.065 0 0 1790700.647 1797672.086 0 0 0 0 0 0 15611304.55 0 0 11313414 4657271.751 2784747.842 1907556.956 5379060.449 8327942.732 3484879.238 4777580.811 11350397.96 7883124.844 0 10354371.98 5928133.952 17600511.06 14850964.4 0 0 7940588.628 10234244.99 12829961.42 3715828.281 0 4182916.836 5036392.936 6409891.529 13140048.46 0 9255757.861 0 0 6927336.695 0 7376542.156 2805241.094 6230507.918 0 0 0 0 0 0 0 0 0 0 4916435.901 0 1792570.571 3088572.357 12778055 17665032.29 28115290.37 3443264.435 0 4718448.564 0 15277850.01 12996219.44 4837345.662 11054646.62 13098649.28 8948044.827 4468228.799 0 0 0 6287517.561 7445800.08 0 9170137.976 0 0 5365987.497 2256889.601 6360424.47 9900223.831 11977163.98 1666983.442 2450863.217 1508682.162 3975649.301 4390577.012 9730051.408 0 0 0 0 0 0 0 0 0 0 6867161.029 3638932.91 2754668.312 1273178.679 4246687.634 1570940.985 19963725.52 33684980.8 9412792.359 3085147.117 8512308.124 5503409.83 0 0 0 5576328.934 9202537.796 0 0 0 3068410.124 0 4908887.75 7994092.045 9528939.421 8644172.843 5758599.907 7164945.526 6128720.057 4432540.622 3335330.393 3403481.877 6158930.777 4977072.52 3186473.015 0 0 0 0 0 0 - - - - - 500.3431 28.8 4 500.3536_34.7 1817059.797 0 3426059.661 3343488.526 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4905037.74 0 6072601.546 0 0 0 0 11848248.13 0 0 0 0 0 1213161.91 0 0 0 0 0 0 0 0 0 0 0 0 0 2960021.585 3068470.535 2725868.736 1852023.142 2182427.577 2709777.764 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3725363.133 0 0 0 0 0 0 0 0 0 0 10259516.49 0 0 0 0 4780202.852 0 8241668.498 3871835.58 0 6215443.966 0 0 0 0 0 2647561.703 2636117.324 1079227.684 1831460.649 2442081.442 2093526.45 0 0 0 5441769.314 0 0 0 0 0 0 4132798.208 0 7057601.658 0 0 0 0 0 0 0 0 0 3724021.762 0 0 1714289.91 0 7665857.645 5727799.978 0 0 0 0 0 0 0 0 0 0 0 0 0 2161580.339 2249893.695 1654937.202 1871910.043 1921799.684 2394109.392 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3727896.251 12285406.68 0 0 0 0 7864528.981 0 9034496.671 0 0 0 0 5821352.15 0 0 0 0 0 0 0 0 0 0 2317605.644 2213148.286 1438498.599 1414114.035 - - - - - 500.3536 34.7 4 500.3614_26.7 0 0 0 0 0 0 12480969.06 19085564.07 23026777.89 18837317.18 22190057.51 25064358.85 29390033.26 23404877.33 22005598.62 18837140.32 17929858.83 21505601.61 29366886.01 21660983.83 21265255.32 18038561.43 1983606.29 31879082.57 0 0 19882926.51 39810366.8 12016910.43 24026900.23 31032420.16 18041443.72 1504039.797 20005565.75 20370434.91 25844623.14 22812862.85 15543070.48 15147251.96 23190160.26 22957483.36 18158705.98 17618452.28 16981941.87 0 0 0 0 0 0 0 0 0 0 29046226.07 17536980.7 976365.0666 20623676.63 24763816.74 19865150.94 20541376.39 18795094.45 25098412.47 7933217.803 20197770.45 27863211.88 24563576.85 17394637.16 26103941.16 14725049.51 42921868.84 25175327.48 0 0 19973015.55 27053728.9 25253850.04 17517480.04 19691976.27 15232209.12 21339028.51 17889101.24 31314309.21 18170125.8 26846692.35 20631125.65 20415141.81 18363943.6 21169628.58 18144684.32 17850378.45 21208830.8 0 0 0 0 0 0 0 0 0 0 20007195.74 25891914 11753377.66 13413150.08 27957651.77 38313840.96 43696797.36 21382739.03 17123505.5 14696948.98 22902028.53 25002391.13 28160138.12 18796195.11 20201516.85 32095753.13 22769752.45 21582765.54 0 0 16789601.76 21004373.17 21085968.35 15674220.71 17679493.47 16826973.1 22088211.01 17059688.55 15387826.61 18821773.16 29526099.44 32031841.76 15518714.6 14188171.69 19272896.04 19139226.08 22040054.37 24137201.73 0 0 0 0 0 0 0 0 0 0 24269029.51 16580454.44 13961003.88 14888748.04 22333829.3 12398163.4 17780878.31 19079385.13 29305648.16 15941170.01 22237670.67 20239353.2 0 18469411.7 27722253.59 24543222.56 29594050.65 0 0 24205640.24 18154372.84 34764522.1 18875773.91 20917717.08 21045286.71 24915499.56 19844466.45 43593486.85 14591040.51 25270728.57 23234089.61 27785923.94 18640078.31 16017238.38 10417479.88 0 0 0 0 0 0 - - - - - 500.3614 26.7 4 500.3791_26.8 0 0 0 0 0 0 10408754.3 19192582.73 18444713.83 15280047.41 22568269.62 25348363.47 31271559.01 16254831.57 15418028.61 14924998.74 16942643.48 16741032 26091888.04 17752092.69 20059330.76 18396758.95 0 37900101.45 0 0 24031895.14 43415826.72 14920251.25 0 27178094.93 22436375.49 0 18331298.46 23595509.19 0 23714032.58 15324231.65 15710174.29 28444047.94 21756348.91 19766114.52 13963129.61 15029170.5 0 0 0 0 0 0 0 0 0 0 23444093.13 11944921.74 0 23107788.8 22425130.84 15391163.77 19369656.82 16890098.08 25708506.06 11203056.29 17155134.86 31612884.78 23409757.04 14866625.19 28942850.32 17260179.23 40933674.9 31100318.87 0 0 22068294.27 29214145.23 30998660.63 19126383.92 24055031.39 16783164.15 19701806.38 20230527.11 29758505.81 17612744.68 21481929.87 16845362.8 16113553.09 21903295.12 18337722.92 13691311.49 13954399.53 21824788.65 0 0 0 0 0 0 0 1883403.122 422637.3223 450035.2909 18950030.51 25037227.8 16263774.18 14064664.16 27291875.86 41076947.64 42655464.84 24552209.11 16615531.58 13849523.36 18391880.02 25539154.5 20430886.42 21099668.17 17823391.78 30104120.33 19985423.21 22050451.71 0 427058.3327 19431444.23 22317225.17 21052207.64 13244868.6 17623129.73 19258238.67 24889870.34 17834209.52 17955981.93 19898482.53 27790569.57 36147737.87 17839414.18 17067076.98 13820614.42 20339965.98 24674742.93 24749900.26 540750.9065 422377.8671 0 0 0 0 0 0 2129964.903 2135713.044 19918631.6 15997787.2 11594960.57 15581329.52 19091065.1 8404123.899 0 0 35656382.07 16636805.21 22324856.28 20816537.74 0 18324742.69 27797953.39 24113213.12 16950067.96 2100147.378 2123658.881 21479625.56 18715894.98 28095855.91 20025565.24 26532905.43 19641300.4 31498328.06 20534173.48 44526349.4 19813970.56 22762641.87 22231820.76 24997582.89 22842015.76 17031659.69 12495319.35 2111429.407 0 0 0 0 0 - - - - - 500.3791 26.8 4 500.5843_58.6 0 2920490.157 795957.835 793367.7446 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1077997.563 1075781.755 3246718.138 2571340.957 984923.6385 653029.9317 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3763223.957 0 0 1427064.847 839726.3651 2616435.696 2328315.256 1018024.271 1338447.361 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1239834.297 1206534.233 1907043.056 1941002.086 1698114.631 1426690.703 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1847703.266 1133547.979 1822086.796 0 - - - - - 500.5843 58.6 4 500.6792_55.9 33394266.68 30516516.19 31413988.38 32749493.15 57576878.21 59355159.39 52067833.36 65064980.46 61199344.66 63823639.94 66658714.44 63891531.19 58495024.56 63163516.14 62465809.52 66623059.84 59404371.91 59092964.49 68236475.67 58763646.74 57187943.12 72034475.75 45229941.39 66505345.08 60414354.63 59171911.45 59397775.35 55804990.52 69145990.86 75897927.43 62459278.38 63387023.41 57079155.67 68448384.15 66332100.52 65559684.7 63054030.37 62363939.94 56935040.32 62196025.02 66990761.89 74353015.28 70057568.33 70026570.56 59263855.65 62558844.52 32783355.04 34692588.65 30682411.97 22244815.84 34941958.76 35757161.69 49548657.5 47892400.12 67128612.71 60550854.63 57959736.51 66865388.29 65550919.7 61269975.38 66340243.48 71679710.3 85174355.28 80134200.24 61044000.56 61019060.99 57099178.93 60264394.39 62783343.79 59998622.83 65342569.53 62548188.53 43254356.2 43838893.41 62214579.03 64677111.52 65414437.7 55118113.06 61924131.17 66156209.82 60828275.55 62870677.21 67573411.18 63693995.85 64426312.29 65720781.83 65979417.53 61900618.11 61630965.09 65540918.18 60636549.86 61297703.06 55443047.36 56002446.3 32079016.25 30910985.92 20848648.63 19733669.09 33663055.21 32781644.04 42308909.38 41342934.91 68868472.06 66796669.9 61090599.67 64347035.32 68649583.78 70241638.69 73081107.29 62729266.25 66532617.59 57046937.21 72689637.72 66774649.94 61634847.02 60969956.49 63777275.94 65372722.36 62525469.37 68817563.77 41802866.73 40764099.65 63047892.6 67311367.3 62132727.82 62331610.8 63851549.61 64955260.41 70762481.61 63062292.92 65939061.12 60848420.44 66316030.45 60651952.74 66152790.36 60268306.59 61798042.46 62564994.02 69130184.19 62607077.18 53248480.59 53933661.59 31282553.78 31975171.47 21042139.12 31265250.37 38428404.63 37994490.44 44938136.64 45929458.54 66274070.73 58533379.21 56335576.04 58786275.05 63738322.16 64703424.64 69631770.57 65497654.39 57167467.38 61219645.36 71217957.49 72743723.81 44022437.15 42490751.72 45575907.76 64913659.09 66441164.71 45265666.02 44038044.09 69846549.86 68877476.87 71024045.63 49838438 65913557.14 68947561.18 74879893.79 65982870.97 59919902.79 82121151.41 64248664.96 64665946.66 63600688.38 67194002.05 62665210.27 66994325.55 55842968.64 55113881.99 38026278.04 38179052.23 33029306.98 55343926.39 - - - - - 500.6792 55.9 4 500.6896_26 0 0 0 0 0 0 0 0 0 0 2111571.877 0 0 2116931.32 0 0 0 0 0 0 0 0 0 0 0 0 0 2553584.25 0 0 0 0 0 0 1471276.575 0 0 0 0 0 2016521.339 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2674820.914 7333743.303 2159530.049 2939312.361 7245871.782 0 0 4834824.611 0 0 3299115.01 0 0 6632658.641 0 0 3565871.746 4303622.277 549799.5226 0 0 0 0 0 8247465.649 0 0 0 0 0 2776811.923 0 0 2955937.374 0 0 0 0 0 0 0 0 0 0 0 3717847.692 0 0 0 0 2481709.355 0 0 0 0 0 0 0 2063392.785 4051685.979 0 0 0 0 0 0 0 0 0 0 0 0 3103916.714 0 11400318.41 7972763.497 0 0 0 0 2535906.674 3221614.406 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4927492.906 0 2008226.585 3115031.743 0 0 3000570.156 4804532.844 3372172.07 0 0 5756192.633 6252096.939 2635164.656 0 0 0 0 0 8980838.812 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 500.6896 26 4 500.834_59.3 0 0 0 0 0 0 0 883748.8225 0 1041592.825 1003127.252 0 0 950263.7683 0 0 0 0 0 0 1037310.344 0 0 0 283789.8155 0 0 0 0 0 0 959467.0892 0 0 783979.08 3950010.633 0 0 0 0 0 0 803502.9136 0 0 0 0 0 0 0 0 0 0 0 0 806498.3102 1163624.168 977089.662 720617.6614 1388745.5 0 0 0 0 0 980795.9376 629454.1055 0 0 0 0 0 0 0 0 2300886.187 0 0 466812.2817 0 0 0 0 0 0 0 837864.7917 1770550.686 0 0 0 1273256.963 0 0 0 0 0 0 0 0 0 0 0 1703439.011 0 0 0 0 0 0 0 870175.1316 0 0 1227479.88 877087.713 0 0 0 0 0 0 382593.2055 0 0 480978.1516 1012538.541 0 0 0 0 0 0 0 0 0 1092926.003 0 1274290.456 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1304057.047 0 0 0 0 0 0 0 337745.3256 0 230985.4987 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1623543.677 0 0 0 0 0 0 - - - - - 500.834 59.3 4 500.8613_49.7 22152363.4 0 1237389.878 454243.5508 54889339.01 59575567.99 40575948.53 56012702.33 55171756.58 50014995.83 53813153.18 46309432.49 57250107.95 64268140.61 54704704.89 65499781.47 60529085.49 53149214.26 61349030.4 48864445.42 42957984.05 74470258.18 37473243.2 65243322.83 69523669.62 69776659.87 49942377.94 51287410.19 65781632.5 79981346.69 66008946.77 54963826.24 59587112.11 74918191.36 65577097.87 53915370.68 60619587.55 63527101.73 55647139.68 57054897.65 69299680.64 80544299.51 69796571.74 69757465.11 64311160.5 61107120.58 0 143214.8963 0 4981282.446 7866205.185 8100975.066 38445382.29 40526243.94 65248416.96 55396916.5 35917748.57 61199502.58 62669548.19 44189480.57 79173106.01 57371561.31 82737151.24 66701926.63 53610411.77 60069097.41 53970915.42 47074018.38 42502303.98 57482159.84 76280112.98 79544881.16 30308192.52 35051901.96 53876713.09 64536585.53 78117819.97 34099470.2 55717176.75 47414457.35 49352735.18 63271302.76 68002427.57 68485082.95 69589160.75 52916004.98 57108088.2 73025044.58 56738468.31 70649824.5 68324852.03 62335803.04 60340168.32 54049207.45 7816748.666 5516992.776 2157164.863 4819234.549 6784320.995 6929021.651 40379988.61 31149848.56 55634681.48 72915436.59 59940971.62 64186246.82 62125150 82917831.61 50850165.5 36850246.89 82463321.49 30414764.93 79285716.44 54097395.66 42076446.29 56881096.92 56235864.04 58728314.01 56864937.01 54714425.37 28443201.7 31173679 63275785.18 76711222.22 56285179.53 57003091.71 62084099.53 69531751.9 71201941.75 53998860.5 65199134.88 61789222.84 71867673.21 72994952.69 67705311.07 52107370.42 55917455.18 56484628.88 59924616.68 75035318.12 47549705.63 51015920.1 7384547.359 7980381.075 6453751.122 9937446.417 11367915.8 11096627.68 40620483.11 39329551.44 64207459.63 41538335.06 48381072.99 49547312.74 60331939.69 64690840.6 79325674.67 73192785.85 50064677.03 49547729.43 84067048.46 69887253.49 55662228.91 60051629.57 68066367.69 66009985.3 51713023.09 36128227.46 40515569.89 76491633.67 58998293.92 27561532.83 43733117.96 50944380.94 64193620.96 91579632.5 47708152 51869214.81 100599945.5 67641526.36 60797900.01 69302249.44 69584481.25 51297625.05 57415092.4 47653839.21 48242401.56 11687514.56 11470715.75 10556539.88 32199002.38 - - - - - 500.8613 49.7 4 500.8906_75.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 558532.3689 683236.5743 0 0 0 0 0 0 0 0 509338.2092 0 0 0 0 0 0 0 1080448.772 0 0 0 0 0 0 0 0 0 0 197823.2119 0 0 0 0 0 0 0 0 0 0 0 0 446306.9643 0 0 0 0 0 0 0 0 0 591915.7933 0 0 0 0 1125212.443 0 0 0 0 0 680934.8941 0 0 593486.9491 0 810177.8003 0 0 0 0 0 0 0 351314.8053 0 0 427511.9843 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1247503.166 0 0 0 0 0 0 0 0 0 0 0 0 0 0 866655.1709 0 0 0 0 0 0 0 398098.4604 0 0 0 0 0 0 0 1121321.514 0 0 0 0 497092.1984 0 0 0 0 0 455710.2523 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 500.8906 75.4 4 500.9057_65.5 15355147.07 13478366.35 10063565.52 10662711.85 24365299.98 21934247.96 20456925.94 16484478.91 16785783.8 18034365.82 17809282.79 20311291.2 15419080.21 17867927.34 16648288.38 17201508.62 15601516.47 18548497.93 18640593.38 19738670.85 18057559.21 19773426.66 18113492.48 21275431.88 20368308.04 21013928.9 19931960.85 15849351.78 17945337.37 14362787.27 18194383.57 18493853.12 14771453.99 17936404.75 18275239.4 19639972.89 17617416 17636627.28 18831536.43 20232376.08 18020941.82 19916411.63 20045480.56 20491585.38 21237224.39 19344486.63 9375001.727 9948367.569 11849755.89 12803785.75 14466937.97 14094263.95 20500289.49 19521649.51 21895276.83 20011873.49 17775693.98 21282281.23 20393065.1 20108176.02 24051803.54 22452169.67 25294075.12 14431680.08 20787573.78 20873920.59 18120276.12 18702774.05 16109669.02 16676916.1 18799917.92 17600349.52 16045606.21 16044799.08 17641802.25 18857336.04 18765697.62 16631260.69 17617754.54 18605815.85 18040973.03 19525223.7 17617615.66 14786595.34 18688141.63 13765690.97 16696813.45 16073561.23 18740286.26 18357124.63 17764658.4 16867322.71 16702752.67 17713688.23 7250232.511 9942052.9 11051591.1 12605546.02 10067836.79 9419648.022 16596380.6 18037580.26 18830002.97 19614729.32 17534943.3 20245266.5 18547100.01 17872584.19 20896249.74 21760655.62 16828324.2 19736520.43 23124050.97 19447881.14 18104669.27 18222805.17 18850727.93 19488909.31 17881599.32 20351743.36 16996918.35 17753191.18 19095111.03 19624225.61 17757633.67 17712655.97 20714082.78 17930955.11 19293327.81 16354287.67 19245000.11 18226533.85 15765781.35 17217203.81 15315211.64 19576036.22 16010411.61 17438576.31 20262654.15 17501427.36 18377301.81 18041983.3 8869676.515 8750136.578 12926880.86 14186620.61 15389604.77 15126411.81 16608782.08 16660760.64 18299531.54 16678989.35 16750807.2 17828037.96 17851681.18 17590556.56 18306133.56 18346647.58 17382197.33 17706099.35 17278634.17 17919526.43 18446000.48 18600966.79 18855079.15 17885946.32 17611377.15 16623955.05 16746543.1 17674357.72 17637059.41 18123201.34 17914767.45 17715848.06 18052090.45 16882294.39 28536007.99 26380794.14 15150445.94 16132243 17254573.55 15878078.33 18295357.52 18424220.92 16912533.77 17646050.15 17363425.11 15182117.68 13378155.54 14543719.84 16756562.26 - - - - - 500.9057 65.5 4 501.0291_69.6 18473894.66 2039295.669 7188496.086 6361289.535 15027715.52 14092496.61 24688645.44 25213272.4 27007344.24 42447151.64 43115424.57 46426447.67 26179745.17 33677495.82 18067929.68 26759253.66 17324044.27 19514815.54 29454064.65 39729003.86 45047103.84 26996314.5 14686275.59 24414270.37 15087065.79 14192764.46 17456121.86 53048551.28 26482901.68 48895395.24 22466113.49 27094119.37 15891952.7 14408399.89 23391489.4 46623308.85 38045353.98 21383872.26 23563394.88 21088551.92 18352795.05 18754588.12 35149801.07 30605530.42 16518714.15 14029114.09 6616673.874 3093775.319 1854657.439 1316950.445 2122926.281 2182489.739 10281245.39 9862086.055 24250153.58 33231477.09 26103826.7 25167783.65 21623596.89 69176123.83 25909854.57 23230094.75 33421149.68 24103628.26 25084943.71 20900779.07 33463667.29 32917755.91 45020275.79 35927982.98 17085402.09 17330786.9 9576288.569 8583857.43 31740518.75 35813074.5 14735527.77 31876122.42 26753446.36 27215909.02 26791689.42 26384555.71 36776581.66 32028585.09 22107980.19 42618278.02 28059972.04 20299666.73 24977086.82 28293848.65 18238550.7 23044715.87 14055190.94 13879787.5 2730503.667 1813512.845 0 0 2092412.87 1631800.423 7985123.277 9730772.312 43271627.98 20659139.15 22808329.58 14389483.34 33936185.45 21786728.15 30935069.47 23804966.88 2913862.628 43143487.11 25308313.52 44347921.62 33008652.78 21153188.56 23258546.91 35465483.04 35979791.33 33509287.2 9280774.281 7595197.445 36623868.33 13663955.69 24786847.78 34511737.95 25214608.53 14234889.48 35216736.81 33628267.67 29921067.37 25918213.89 28702243.9 21710797.95 42585222.04 28146348.14 41359201.9 23054582.92 42541427.36 9511303.464 16726618.04 14498315.1 2008461.995 3315881.083 0 0 4657285.082 2735423.697 7986344.578 11101371.69 29966126.04 22302557.79 19695705.85 24301639.86 32247304.68 21035721.54 12551914.08 24942051.16 30773737.3 40719202.14 24676008.24 38941228.68 34646494.05 19934206.32 26391030.3 25596492.92 23204962.74 8618717.514 8634934.371 24175113.5 23038612.19 39512028.01 16873084.15 52840121.18 43328877.24 23913071.63 27773676.86 24865039.63 24680958.44 37563615.17 44057995.34 30017826.03 18797583.84 43955497.53 23010052.18 17331710.7 14963641.14 5019866.895 5901815.728 0 28226362.84 C00190;C00935;C01623;C18094 UDP-D-xylose;UDP-xylose;UDP-alpha-D-xylose;UDP-L-arabinose;UDP-L-arabinopyranose;UDP-beta-L-arabinopyranose;UDP-apiose;UDP-D-apiose;UDP-alpha-D-apiose;UDP-L-arabinofuranose;UDP-beta-L-arabinofuranose M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple InChIKey=DQQDLYVHOTZLOR-QDHANXEVSA-N;InChIKey=DQQDLYVHOTZLOR-IAZOVDBXSA-N;InChIKey=SYVORCSTSYHSPN-VPPDZDBCSA-N;NA 501.0291 69.6 4;4;4;4 501.0714_79.6 0 0 0 0 0 0 0 0 0 0 0 0 0 364746.2567 0 0 0 0 0 0 0 0 0 0 0 0 0 1374491.631 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4394246.711 0 0 0 0 0 0 0 0 0 0 0 0 0 87340.15378 0 0 0 0 0 0 0 0 1766031.889 104078.9907 0 2098420.844 0 0 0 187715.5308 45982.22812 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 125194.6874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 93923.28722 0 1628241.939 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C00061;C15123;C15410;C16768 FMN;Riboflavin-5-phosphate;Flavin mononucleotide;11-Dichloro-22-diphenylethane;1-(o-Chlorophenyl)-1-(p-chlorophenyl)ethane;1-Chloro-2-1-(4-chlorophenyl)ethylbenzene;Sporidesmin J M+2Na-H;2M+H;2M+H;M+ACN+H Multiple InChIKey=FVTCRASFADXXNN-SCRDCRAPSA-N;NA;NA;NA 501.0714 79.6 4;4;4;4 501.0763_86 0 46498030.97 22081487.35 13996835.74 1327231.456 293577.8578 0 1470218.519 0 0 491543.9776 0 0 217722.9345 1018027.076 1665499.247 0 0 443336.1881 0 0 1172853.682 0 411166.2132 0 475768.1424 0 725045.7756 1362041.113 0 1072065.347 1173752.184 469295.2893 365293.257 1173577.197 4895881.506 0 764082.7844 415720.893 0 1410111.437 1115482.466 1058642.98 954420.6679 602453.7404 573569.5795 9195622.765 7964164.663 9282170.372 11336544.38 1035636.08 0 0 0 6687681.042 0 2474249.962 2073586.822 7870203.974 0 6864260.631 3414724.333 4524269.558 7163327.462 6385143.651 533438.7979 5971455.101 2636224.956 0 4684305.2 5843805.267 1947892.557 0 0 3525061.912 10311456.19 2617282.16 1866057.355 4181804.514 3435844.337 3228754.771 5160288.811 0 7985664.954 0 0 6415715.12 5158010.242 2129995.58 6582308.066 1215276.06 1180493.43 2358533.556 906196.2327 0 2027246.472 0 0 0 0 0 0 2679751.216 671627.3045 0 2661593.108 4676046.314 4680228.654 4622122.15 3053712.304 6219731.678 2259010.39 7170803.489 0 0 2702019.147 5688009.602 5019786.19 0 3840919.754 0 0 0 2460199.247 8441741.387 3956669.067 10173323.88 3616592.051 13405659.64 10135167.52 5562047.792 8808373.268 0 4928010.378 17454804.88 2751713.555 2223083.957 3394651.866 5885718.987 4041708.368 3014364.274 760732.4989 0 0 0 0 0 8756854.93 12262329.75 0 6669141.873 0 294809.6989 0 3401816.528 2748567.849 0 9338501.224 2093961.979 7161438.065 7384530.02 9138436.042 0 0 0 1723681.778 5342645.944 0 0 5768477.158 4345680.485 7365142.962 2452139.736 0 0 9262158.744 9856779.839 3142511.098 12099475.35 0 1493830.351 14934786.4 2444556.85 2058247.159 4961717.804 3058599.552 1329093.043 0 0 0 0 C00061;C04832;C18851 FMN;Riboflavin-5-phosphate;Flavin mononucleotide;Coenzyme M 7-mercaptoheptanoylthreonine-phosphate heterodisulfide;Coenzyme M-HTP heterodisulfide;CoM-S-S-CoB;N-7-(2-Sulfoethyl)dithioheptanoyl-3-O-phospho-L-threonine;Flucarbazone-sodium M+2Na-H;M+NH4;M+2ACN+H Multiple InChIKey=FVTCRASFADXXNN-SCRDCRAPSA-N;NA;NA 501.0763 86 4;4;4 501.1498_77.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 113873.8975 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219545.8324 0 0 518841.5485 0 0 0 0 413399.9596 0 0 723266.0351 1306387.262 0 365046.3533 0 0 0 112201.8944 0 0 57398.89239 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 502971.8216 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286701.4834 0 0 0 0 0 0 0 1299946.245 0 0 0 376527.5452 882124.7531 0 1454143.184 217122.969 233201.0755 0 0 0 0 0 0 0 195940.4528 428895.1173 0 0 0 0 0 0 0 150114.9236 348844.5525 260772.6047 716646.1719 0 0 0 417427.1091 0 0 0 367972.6201 357495.3522 0 0 404249.5052 291492.4673 1311842.98 213606.8328 416217.6789 388242.2025 0 403653.3213 637414.4957 0 0 869063.4885 344221.1722 357185.5507 0 0 0 0 C06435;C20727 5-Butyrylphosphoinosine;Inosine 5-phosphobutyrate;Kaempferol 3-O-beta-D-xyloside M+2ACN+H;M+2ACN+H Multiple NA;NA 501.1498 77.1 4;4 501.2233_46.2 0 0 0 0 0 0 0 0 22192260.38 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2396075.437 0 11902181.55 0 0 0 1348937.846 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3016303.921 0 0 0 0 0 1403409.47 0 0 1743618.263 0 1281469.225 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 685401.5291 4693639.664 0 0 3276300.758 0 0 32075803.12 0 0 0 0 0 0 0 0 0 0 0 0 1221464.636 0 0 0 0 2505919.982 3538507.347 0 706114.9571 580154.3097 0 0 5642805.96 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10049001.34 0 0 0 0 0 0 0 0 0 0 0 0 0 2838649.483 0 0 0 0 0 0 0 0 0 0 0 3050075.749 0 0 0 0 0 0 0 C00440;C07740;C09435;C09493;C10889 5-Methyltetrahydrofolate;Disopyramide phosphate;Euparotin acetate;Liatrin;()-Syringaresinol M+ACN+H;M+ACN+Na;M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple InChIKey=ZNOVTXRBGFNYRX-ZGTCLIOFSA-N;NA;NA;NA;NA 501.2233 46.2 4;4;4;4;4 501.2326_100.4 0 0 0 0 161580.8079 106322.2192 0 0 0 266186.2227 0 0 0 0 0 0 501088.9404 0 0 185616.5159 0 176769.1566 543732.0378 0 0 232170.8626 368325.9616 0 199016.4607 3761689.252 0 161394.3671 73147.65819 0 134974.997 0 178215.2308 465051.5307 56092.89842 159229.2001 0 303673.3377 0 0 117039.6208 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309331.9207 0 0 0 0 0 0 0 0 606581.2262 0 1301968.751 0 0 0 0 0 0 0 320803.7174 0 0 0 0 0 0 0 0 0 0 481792.3622 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1211791.121 0 0 0 0 0 454235.3338 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28007.22234 0 0 0 0 0 0 0 0 0 0 0 0 86339.76626 202230.0675 0 0 74104.23384 0 252812.0352 0 0 0 101928.3044 0 180517.5818 0 0 0 0 C07267;C07560;C10589;C10642;C10687;C15039 Nimodipine;Methaqualone;Decaline;Decalin;Arborine;Glycosine;Glycophymoline;3-(m-Aminophenyl)-2-(p-methoxyphenyl)acrylonitrile M+2ACN+H;2M+H;M+ACN+Na;2M+H;2M+H;2M+H Multiple InChIKey=UIAGMCDKSXEBJQ-UHFFFAOYSA-N;InChIKey=XSXQXHMPBBNYRD-QHCXFGIZNA-N;NA;InChIKey=XVPZRKIQCKKYNE-UHFFFAOYSA-N;NA;NA 501.2326 100.4 4;4;4;4;4;4 501.2624_100.7 0 0 0 0 4052261.928 4078073.633 0 0 339499.4649 708275.5164 431812.777 271352.268 0 884208.0781 0 511474.2487 0 0 0 0 587772.116 1803266.867 1035636.581 202841.4725 4078992.343 3939794.016 0 509196.795 307000.6689 0 218234.8722 289972.5532 63438.75339 273792.201 399802.7911 0 292876.0639 239123.0038 75222.77113 345891.1581 0 1223326.133 1127184.266 908614.3753 3473020.309 3106010.73 0 0 0 0 466238.831 812093.0773 917122.544 929912.6557 0 0 234279.4905 0 0 0 0 0 252456.4436 0 0 0 0 0 0 0 0 0 562627.4114 600404.3941 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322590.5362 578760.6619 0 410427.9302 4327625.873 4160430.754 497608.3332 404352.5817 0 0 0 0 671728.8477 612545.7129 345343.3963 0 0 0 0 0 0 0 0 0 813767.6067 703151.373 0 0 0 0 0 0 447484.2825 535443.8453 0 0 0 0 0 807633.5154 0 0 857242.3457 62288.38612 0 0 944055.1707 0 0 866535.6994 1033880.571 0 3468744.516 2742096.945 0 0 0 0 0 0 0 92834.20112 0 0 0 0 1111483.112 980305.8712 0 662784.9419 0 0 0 1343951.898 507809.305 0 581797.0906 1341659.832 0 0 0 1403940.568 1512002.21 921186.8161 0 1093157.754 2223787.41 2752254.042 1768669.424 0 1403340.011 1166453.097 762245.3721 918661.7362 0 1903452.037 859675.6868 646727.2816 1195296.068 0 0 0 0 C15758;C17820;C17852 Lankacidin C;Gomisin H;Biondinin E M+ACN+H;M+2ACN+H;M+2ACN+H Multiple NA;NA;NA 501.2624 100.7 4;4;4 501.3504_28.3 0 0 0 0 0 0 5521253.623 8408971.45 8149542.836 7251176.966 10117586.28 11190810.11 9928440.804 6159639.342 6952479.984 7595090.613 3968910.978 7727614.764 8875703.909 7684511.758 6947542.497 7990660.473 4689632.883 15305341.1 0 0 6416106.93 10786025.13 6089612.487 55174700.48 8533997.678 9889944.04 7260625.334 6361436.739 8349710.833 59629722.53 9010048.528 4667891.115 5776458.129 7642660.144 7527001.364 6252616.72 6410685.3 7463811.435 0 0 0 0 0 0 0 0 0 0 9802007.52 4362088.644 1934493.522 18425794.67 9815513.52 8587036.879 9990736.8 12809310.86 18205704.07 0 8463236.849 20651690.86 22837216.04 11534861.2 13401457.2 5050824.874 27228309.7 31168021.31 0 0 10119111.44 17155327.36 22139794.49 5627843.933 17188818.06 0 13187036.8 13802528.62 14431504.08 0 22005295.86 0 12008891.55 11345302.64 11145577.03 3483695.321 6610955.892 0 0 0 0 0 0 0 0 0 0 0 6881716.285 9743529.54 0 5207930.197 13510763.86 25451132.64 38200858.53 0 9833470.428 8978556.761 9995719.528 21282343.91 24453375.41 12097948.68 19238804.26 35252886.9 15471128.52 13227455.19 0 0 8891875.049 14440024.02 4111864.315 3149495.846 7118134.807 6965069.423 0 0 5887868.201 7755941.045 10801348.12 26770238.72 8122589.255 1622344.43 6118378.997 10893872.82 6621377.105 10269179.12 0 0 0 0 0 0 0 0 0 0 11072824.74 6266925.098 6117337.451 4979411.539 7789216.857 4648085.648 52316000.2 59864837.7 12003113.31 6604179.127 12879383.82 10981532.86 0 5555894.654 7165632.522 9687123.906 11063166.89 0 0 6846556.841 8017703.745 8220658.592 7192973.196 9574617.494 13191736.77 7571042.044 11094588.3 16246210 9593740.741 8365766.919 8331934.865 10718056.16 9297512.327 4712690.048 3755041.93 0 0 0 0 0 0 - - - - - 501.3504 28.3 4 501.3643_27.3 0 0 0 0 0 0 0 0 0 0 0 0 0 1755110.662 0 0 3494132.312 0 0 0 0 0 0 0 0 0 0 2039278.173 0 0 0 0 0 0 0 0 0 0 0 0 0 4952726.632 0 0 0 0 0 0 0 0 0 0 0 0 1835892.517 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3877097.51 0 0 3888216.892 0 0 7627374.857 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10152860.52 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4974873.115 0 0 0 5921901.877 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5194220.909 0 0 0 0 3989148.965 0 4459815.73 2228081.159 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C15688 Vicenistatin M+H Unique NA 501.3643 27.3 3 501.3839_27.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5055615.247 0 0 0 0 0 0 0 0 6262682.53 0 0 9213078.069 0 0 0 0 0 0 0 2229683.86 7299025.331 2269713.112 0 2636247.814 0 0 0 0 0 0 0 0 0 0 0 5943152.504 0 0 4991347.901 3302270.292 0 0 2203099.371 5611765.312 2136020.46 3263793.198 6800111.624 0 0 6969410.217 3589149.564 9480768.532 0 0 0 3401960.71 3665766.034 0 1616744.67 0 2667628.903 0 0 4119349.728 3892669.075 0 0 0 3704794.441 0 1286629.481 0 2367167.472 0 0 0 0 0 0 0 0 0 0 5918818.439 3890135.552 1434327.312 3843575.613 3981228.485 10212372.31 7350832.771 0 0 0 2256500.572 4853262.58 0 0 0 3582626.643 0 3976325.052 0 0 0 0 3614631.752 0 0 2502391.111 0 0 2824033.506 3256249.265 6919187.992 4925846.696 0 3317169.041 2239061.815 0 4267833.375 4924406.045 0 0 0 0 0 0 0 0 0 0 3791021.806 2663710.462 0 1926480.427 3047890.479 0 0 0 4530538.636 0 2561462.397 0 0 3298856.764 8690668.057 7652294.736 6355214.554 0 0 5274702.62 0 5938151.276 5215291.625 3844170.218 0 3828148.809 0 9634952.134 0 4533033.861 0 6723419.04 2529082.611 1873214.156 1071322.632 0 0 0 0 0 0 C04103;C06733 13-beta-D-Glucosyloxydocosanoate;8-apo-beta-Carotenol M+H-H2O;M+2ACN+H Multiple NA;NA 501.3839 27.2 4;4 501.5774_77.7 0 0 0 0 0 0 136337.7164 0 0 582975.8571 312753.4895 0 0 6389034.172 0 1435272.229 0 0 0 0 466460.189 774526.5425 0 0 347942.9383 697418.6055 496009.8697 2968410.299 328694.399 0 152854.5751 0 203635.2993 195648.8767 0 0 584760.1108 515298.6398 0 0 3602037.292 1737984.854 744786.2151 0 0 0 0 0 0 0 0 0 0 0 0 0 632483.5746 455487.5489 853113.0501 6224070.576 0 291904.2653 0 0 173781.3192 521340.3886 86658.64776 3130032.589 0 0 735560.345 0 2271911.989 0 508468.904 528035.6033 285667.2678 1516419.603 94762.78809 424823.5761 502258.1297 7511433.659 1661850.634 314237.9796 0 0 1010045.515 117624.8783 879020.95 959263.9237 103860.4223 174664.6293 275110.3316 1207226.557 0 0 0 0 0 0 0 0 1512599.26 0 3574982.958 0 558155.1137 516258.9599 958677.5417 0 1762613.439 0 687127.6365 0 0 746567.7449 89431.88793 236343.4377 806203.5082 3759848.146 3142347.808 0 3038092.114 4136595.42 4104674.59 932825.7773 0 662629.7222 1568012.023 0 833403.6498 982702.0531 0 0 1277860.532 213988.4924 3106059.631 217311.2058 902756.4859 0 860328.0959 0 0 0 0 0 0 0 0 0 297507.0124 128126.9238 138025.4497 3073690.925 172901.7555 140595.8163 0 0 0 489657.1124 455809.413 0 886286.5672 0 0 2709459.812 0 361652.7425 3072556.24 1101646.049 0 0 0 1557924.902 3792675.723 547835.3168 393694.4621 0 743068.7074 2887768.778 916506.5618 0 397124.3758 3027649.816 380153.8653 279794.1814 2089597.612 0 0 0 613537.1731 - - - - - 501.5774 77.7 4 501.8482_29.6 0 0 0 0 0 0 0 388210.3818 0 0 481345.086 445455.6676 992998.8254 0 0 0 0 0 732556.8129 0 0 0 0 450386.5341 0 0 0 721485.0464 0 5543583.249 0 0 0 0 0 1119319.286 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1343078.875 3461574.124 1572854.231 0 0 1788458.499 1068446.247 0 291400.8696 1693375.226 0 1138700.35 0 629723.4148 0 0 0 964440.3484 0 0 0 0 0 0 0 483650.4439 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 506013.7104 0 0 0 0 0 0 0 456493.2932 527066.6622 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292315.0328 0 0 0 0 1065917.64 0 0 0 0 0 0 0 0 0 0 0 287747.3962 0 0 0 0 0 4606585.579 3423894.851 410350.4236 746317.1076 0 0 0 0 0 0 449461.8054 0 0 0 0 628576.5841 400683.2654 0 558499.1373 0 427263.0821 670903.7652 0 0 0 428758.5762 429342.2256 0 0 0 0 0 0 0 0 - - - - - 501.8482 29.6 4 501.8545_50.5 1207739.713 0 0 0 2455195.434 2418432.736 2493139.823 2289424.54 1760084.153 1564142.632 3484286.197 3045624.42 3482999.388 3257814.956 1963761.105 2069098.562 2673841.412 2167088.371 2933860.681 1280550.451 1646840.185 2681400.941 2209141.517 5134975.777 2397954.561 2554787.404 2570938.356 3461954.002 2560432.477 26002388.91 2493598.625 4741073.631 4596977.418 3059340.266 2540252.488 26031909.78 2089061.496 2342443.543 1753127.815 3518265.043 4061519.047 4110839.886 3235505.102 3282173.545 2691075.992 2766230.358 0 0 0 0 0 0 375542.8699 0 3492098.14 5003033.764 3066425.15 4105402.306 1776631.708 0 1636793.248 6921040.081 12027002.89 7013475.053 2147402.476 2491079.603 3507626.111 0 2636183.625 3570467.185 14330279.92 14191323.33 516036.0139 288730.116 8282557.205 4184314.479 9177672.528 967056.8214 1087517.788 1502618.94 1821599.676 2219286.571 11152599.68 2644753.547 5288016.553 1571839.515 5456279.193 7698840.828 8823250.122 3811428.203 5730253.689 2549058.186 2652583.693 2618032.034 0 0 0 0 0 0 0 0 1117215.485 3937422.705 1700014.243 7325492.122 931404.8356 9795773.712 14225312.25 0 5170727.929 3854828.115 6225446.713 6598566.995 5118767.472 4759120.046 7862928.977 11430160.81 1376069.201 0 0 0 0 3118497.26 6547011.884 1559037.037 4612234.741 5646001.589 2763472.781 1531339.313 2295577.404 4951858.996 3521687.217 4874343.096 7469644.05 4616111.076 1463310.858 7821495.967 2498761.723 13656674.64 1966666.348 1205006.121 0 0 0 0 0 0 1048405.326 1556276.731 4379899.674 3649334.341 1888270.874 1261132.184 4250551.146 2553451.303 25100832.69 24295132.45 4339719.847 1548049.582 4989979.594 3059982.007 1861887.434 2957810.237 3487936.153 2995604.729 3391875.361 1452519.9 1528632.775 4469781.508 1852637.042 3218121.226 4685757.756 2317770.842 4660280.234 4442897.405 2684711.143 5503407.77 3648702.18 2072429.092 2117348.355 4509799.652 4530877.637 1137074.544 2533473.595 2193961.762 1966391.651 0 0 0 631709.7358 - - - - - 501.8545 50.5 4 501.9089_65.2 0 655770.9539 0 0 968932.86 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1415985.419 0 1745834.063 1127762.676 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4552532.952 297810.641 1938373.224 0 1070315.122 220861.6165 355613.7217 667068.796 800007.285 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 867626.4871 354229.2047 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1040713.947 0 812699.5664 0 2478286.812 2174294.127 4358625.505 0 0 684784.8186 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1398053.24 6441207.639 0 0 1128402.265 2468334.57 1434377.764 477913.6452 649783.1734 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 511110.3513 951067.7961 0 0 0 0 0 0 0 0 0 520344.8311 0 0 0 0 0 0 681712.5325 790080.186 0 482235.6034 3354479.774 2147534.157 - - - - - 501.9089 65.2 4 502.0325_65.2 2675568.046 599196.4956 615796.6113 460737.1696 1555297.056 1168757.851 4431076.246 2882734.253 3925386.809 9619875.106 4990027.776 6629111.399 5408115.416 5220410.169 2638556.545 2298869.086 1573113.465 2385059.118 5888298.241 5788871.694 6272765.456 3225734.327 2773915.814 3956271.464 2258864.284 1927825.381 1855130.213 7655187.76 4227403.361 5253528.111 3312452.814 3707002.767 1662915.742 1849289.601 3062756.542 6152082.898 8450705.668 2592684.34 3161958.094 3859471.879 2360265.77 2637455.074 4104043.537 2554004.639 2867283.861 4214898.289 0 278101.5869 0 0 0 0 0 0 4245888.035 5302577.196 5147320.954 2649943.951 4038372.036 8570926.114 5194499.258 3570083.33 3289859.876 3218818.453 3164885.625 2007093.112 4915002.679 4884575.09 7050410.263 4197693.514 1923965.826 2567884.933 398745.1112 0 2174687.511 5142238.39 5761357.258 4253161.966 3192066.174 2340101.287 2322541.822 2035176.697 5405800.043 4459601.731 4448907.933 9440859.657 4436564.774 1763503.836 2155153.593 3569219.008 2949735.962 3358752.907 1979627.111 6270835.889 0 0 0 0 0 0 0 722117.9737 8588951.24 3272726.836 2639473.247 1828740.552 2978421.689 1479480.878 2917976.951 3489644.107 685133.8369 8497029.708 2652621.929 8274206.255 4524366.278 2690718.979 2174861.593 4441982.972 6398482.763 6212433.405 858939.4403 794758.1528 4909019.872 939031.133 2933398.058 3167414.372 3719853.629 3715729.546 2517510.949 3731053 3398780.322 2472831.678 4204647.793 1941500.761 3816988.855 3418623.956 6887092.286 2710609.898 6519791.293 680014.1979 2785402.919 3603225.808 0 0 0 0 479426.0947 239747.4194 948885.5062 1031665.222 3299743.026 4020700.74 2424934.499 2580594.594 4651976.235 6553494.264 1663477.193 4086659.05 4996627.374 8512241.25 1937552.58 4106595.487 2311710.459 1229739.409 2527929.371 5146951.067 4765576.028 888724.6031 950070.264 1945880.226 5084946.342 8227143.461 2526164.413 5685602.215 5528277.39 2410573.652 2197017.351 3975730.254 1256476.324 5231630.309 6715394.403 6286037.269 2894799.012 4196424.252 3009979.28 3035595.726 2935128.298 0 330063.3454 0 3046241.976 C11123 Pyrazolate;4-(24-Dichlorobenzoyl)-13-dimethyl-5-pyrazolyl p-toluenesulfonate M+ACN+Na Unique NA 502.0325 65.2 4 502.074_78.1 0 588718.6302 0 0 1046496.076 1273511.759 0 0 1448425.029 1696847.625 0 0 0 0 0 2216120.363 0 0 0 0 880417.1266 1892647.872 0 0 0 1372730.268 295410.6868 1499302.265 1951555.054 0 0 1211766.329 828441.0382 1232090.843 1100337.327 0 0 2005345.413 413739.9672 5242190.919 1149138.024 1156659.187 2407752.612 2214140.588 0 0 0 0 0 0 0 0 0 0 252078.4337 0 0 382072.0705 0 0 0 0 2877533.889 0 1344308.005 0 416335.3748 1846026.922 2153030.074 0 1888839.612 835568.7721 0 0 939404.454 2753836.255 0 1493453.965 1652861.295 2467700.284 1952508.63 2317618.047 1607190.297 3083763.649 0 0 1219764.434 1426539.424 0 2559030.788 0 1584244.667 0 0 0 0 0 0 0 0 0 0 894462.8782 1890595.436 0 1703427.153 0 2208875.63 1455583.701 0 2769387.622 0 2133200.442 0 2426944.184 1105388.405 1371005.589 0 908109.002 0 0 0 0 0 849852.9297 0 0 0 0 0 1484474.256 2710318.198 2055454.35 652221.6155 2948293.589 1407513.457 677567.0247 1285768.952 2054913.805 844646.937 788981.3532 887505.4408 0 0 0 0 0 0 0 0 1086281.926 0 844015.3254 892617.0579 0 0 0 0 897256.2815 0 1438963.923 1881384.589 1264812.242 720559.3591 0 1361838.672 1235906.185 0 0 0 1303660.054 1522731.736 0 4964202.803 2234854.68 2151056.107 0 0 3339395.66 1224472.562 0 1447924.952 1454470.979 1514934.032 1301896.252 943265.3238 943960.9183 0 0 0 0 - - - - - 502.074 78.1 4 502.2649_98.4 0 0 0 0 38228195.22 39124874.73 0 912613.4736 4506361.236 9038801.483 8805580.492 3129620.791 3618566.344 9553059.156 1337377.647 9594314.251 4022588.862 791509.9134 2698249.799 2374744.622 9436579.354 18927464.25 10099710.33 4504137.634 39327973.86 40049842.77 2326319.512 5583058.251 8039376.043 11074503.58 4814632.556 5259300.387 6070366.238 4309018.599 7079557.98 13561098.94 7059353.963 7790016.49 2462966.715 6036473.845 4602066.03 13854956.45 12321588.83 9252452.892 36348977.82 33883647.07 0 0 0 1751378.271 36538106.92 36635792.15 11885304.11 11829660.13 4838201.685 2139395.995 3763284.617 2585449.121 3697678.215 4037835.623 0 4022414.241 13679826.93 4075602.761 5137948.257 1845801.178 1431982.96 6266099.713 2130228.231 2950701.422 3192817.069 5187467.288 9337985.152 8880450.579 3968439.402 7808811.626 3807953.491 1726249.126 2461608.652 2849507.534 1965555.172 3383670.082 6973872.549 4634490.869 4645817.436 2495829.61 3162987.881 2469730.969 5142974.741 11566166.44 4278585.041 6700821.507 45777616.1 44321058.53 26494480.57 26109329.63 763500.7541 0 4761172.232 4349736.495 10670625.19 10592026.85 5109225.025 0 2773901.187 6565708.767 3107361.095 5389263.243 8947168.884 19778026.73 5534877.356 4172129.528 16781708.5 9127299.555 2416115.933 3400674.019 2319899.287 12273603.38 8194144.66 6983229.035 7749753.275 7876329.858 9203359.089 4476104.027 1791236.169 8744795.243 5093365.062 11465980.98 14181135.6 3995776.864 14468447.62 3031483.9 4004504.722 3017958.914 19233089.03 6995042.71 4891806.717 11291229.87 16679260.99 19121468.85 45792650.79 39672681.68 1859503.927 0 0 0 0 0 1434552.373 1472058.882 6897880.429 0 0 0 11318155.27 8386533.289 23748344.35 28028035.48 0 1143775.884 16552584.03 18817486.8 11476066.15 7935988.894 7483201.926 9831311.186 2846870.271 847150.7382 451386.5051 13477469.76 11107251.03 10287069.78 1381056.413 7175865.07 20050212.89 24533536.85 16379861.84 3764727.727 17661242.82 14319243.56 15227787.21 8070746.887 8084186.09 19045304.47 12626835.56 15700891.12 16827269.3 0 0 0 4320688.41 C11302 S-Octyl GSH;S-Octyl glutathione M+2ACN+H Unique NA 502.2649 98.4 4 502.2928_37.4 49815289.93 59044258.96 65431231.66 61823546.88 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18491820.66 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 63729667.34 62665676.78 55698179.01 59702635.46 72259591.52 68223366.74 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 62774629.27 57781836.45 51436108.51 48248525.83 65029939.1 66342422.37 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 62079225.33 62221702.18 45658749.37 50959139.99 67694300.62 67556430.59 0 0 0 0 7931614.593 0 0 0 0 0 0 0 0 0 0 6344745.907 6813121.794 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 67150329.93 68442062.47 53270496.08 74142955.92 C06999;C20555 Fexofenadine;4-(1-Hydroxy-4-(4-(hydroxydiphenylmethyl)-1-piperidinyl)butyl)-alphaalpha-dimethylbenzeneacetic acid;Aflatrem M+H;M+H Multiple InChIKey=RWTNPBWLLIMQHL-UHFFFAOYSA-N;NA 502.2928 37.4 2;2 502.3227_29.2 0 0 0 0 0 0 0 0 0 467372.3027 1979125.929 0 0 0 0 0 0 0 0 0 1026696.534 0 0 0 0 0 1368921.14 0 947691.0003 14365539.2 0 0 0 0 0 6968219.919 0 0 0 0 876690.5618 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3252878.975 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2787325.547 0 0 0 0 0 0 1577808.014 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 449239.279 0 4050316.196 0 0 0 0 0 0 0 0 3341667.9 4671513.72 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2713371.531 2208548.341 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2231033.976 0 745059.7757 0 1266583.678 0 9310815.929 14993615.58 2628423.134 824405.0684 3851707.033 2472797.684 2536352.997 2125423.538 4573968.167 0 333897.857 0 0 0 0 0 1365404.234 0 4000464.755 0 2591808.455 0 0 0 0 0 1398887.647 0 0 0 0 0 0 0 0 C13764 Gallopamil M+NH4 Unique NA 502.3227 29.2 4 502.3397_23.2 0 0 0 0 0 458835.219 1693422.835 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8701300.102 0 0 0 0 0 0 0 0 778130.6448 0 0 2017864.718 0 0 6229450.722 6739117.477 0 0 0 0 0 0 0 0 0 714356.8214 0 0 0 0 1353927.535 0 698447.6283 0 0 0 0 0 1155565.172 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8280982.094 0 0 0 6645965.002 0 0 5725995.654 4938930.92 0 0 3143666.272 1231121.557 0 1253449.254 0 0 0 0 0 0 0 6249785.969 0 0 0 3641756.618 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4721730.307 0 0 0 0 0 0 0 0 0 0 0 0 3339979.857 0 38231.43294 0 2738732.777 0 1615238.421 0 2045336.212 0 10782618.18 0 0 2440097.933 0 0 0 0 0 0 0 0 0 0 0 0 2111860.52 0 1354959.07 0 0 2873051.611 0 0 0 0 2539346.8 0 0 0 0 0 0 0 652658.3403 - - - - - 502.3397 23.2 4 502.3585_28.5 0 0 0 0 0 0 14507548.15 23972787.95 25739026.39 21889200.31 31693938.59 32740025.54 31168365.24 21634199.81 21131655.17 19625689.58 17977479.5 18910189.01 29165031.66 22278081.33 24691545.8 27887961.68 5049963.685 46020852.39 0 0 33520061.26 43828314.15 20364042.01 33635726.91 29486115.71 34051534.72 7187989.073 24959231.42 26026431.65 54293770.62 29785472.02 20562140 20636897 33489175.82 24422666.41 27600762.64 18714719.01 23266383.91 0 0 0 0 0 0 0 0 0 0 24704659.51 11520491.91 0 33895009.67 22990878.4 17680701.94 21440475.16 21789941.01 33199714.02 13696359.29 21309904.35 33433661.2 30266718.24 19571434.24 31767009.87 25261862.92 48262234.37 37670515.72 0 0 29436397.61 39426815.51 37591998.28 24183236.18 28697088.66 23186100.82 25228723.87 29577916.49 40672614.04 24641186.79 29804882.71 23157146.64 22181731.91 27710631.61 23149210.57 20370207.94 22981543.82 31480759.51 0 0 0 0 0 0 0 0 0 0 22873532.01 28436092.57 17859645.14 15625279.35 30100866.26 49716294.98 50885415.01 26102384.88 23693125.21 17012507.21 24459388.14 33117854.24 38368870.66 26820910.62 26587077.08 40268333.83 28322987.29 27926186.98 0 0 23495477.62 28243178.53 24501816.37 13224566.19 22396827.58 25720364.23 31452747.12 22462882.43 20115668.69 26396144.64 39672147.3 44429675.51 22410088.38 20630295.75 15869949.61 25778538.09 29015361.75 32056032.18 0 0 0 0 0 0 0 0 0 0 30438513.45 22098881.13 15174202.71 18436582.93 24442227.09 14993489.82 19068079.15 23914190.46 41431804.41 21808286.07 32869611.6 29260275.71 0 16464420.78 37986209.94 30174113.97 40726602.37 0 0 30822045.98 23572885.8 31207439.06 28196226.07 34914911.09 36906399.29 36611652.25 31928826.15 46526386.84 24964456.37 22768723.94 25228078.63 28079090.24 31565259.3 19232519.15 15461934.6 0 0 0 0 0 0 - - - - - 502.3585 28.5 4 502.6324_56.3 0 16143039.98 21003141.73 10588809.91 4522923.876 4702847.042 3684126.173 5138169.16 4332456.956 5304572.693 16702105 4449789.441 5259627.876 4808844.179 0 6188557.342 5530480.568 4587903.141 0 5338736.226 15162760.92 0 11555328.35 0 4719822.009 4865368.878 0 0 4436224.14 11856974 0 5061912.543 0 5089726.583 5544016.713 0 0 5752107.657 0 4939620.43 5734023.097 5873290.176 6993312.211 0 0 0 10126927.35 11359865.75 17371887.16 0 11332884.37 19936049.95 4192897.687 7631829.091 14047840.6 0 5887902.348 0 0 0 0 0 11700392.31 4634560.661 5116825.416 7393239.797 5618471.076 9484717.334 0 4717672.988 4596248.682 0 5364242.019 3903894.768 4162433.397 4803912.241 5376203.848 6783777.762 3920211.063 0 0 0 2429312.413 5284152.088 0 0 0 5631699.532 5315706.335 0 4307714.801 7211801.758 11730340.66 4627253.93 13386001.9 19669715 13396021.47 13210884.42 13968952.1 22723900.96 4454673.889 5208491.123 3356447.365 3299395.958 0 0 0 0 0 0 7440582.004 2805947.658 6277561.109 0 9496597.339 0 0 10138391.14 6499699.518 5357977.578 5090996.192 3223906.987 4930315.46 4710480.15 11573373.94 0 0 8323441.006 14538588.11 8876130.064 8693558.134 4359691.996 9689723.716 3051063.962 6918592.332 7519490.079 4466336.504 0 5870176.829 3824333.203 6127006.818 4670147.905 10478250.52 11969760.1 15372249.8 11351867.32 8247142.383 17756890.92 3112376.805 4174629.226 5460058.497 5486599.946 5777745.496 6838911.439 5359757.731 5803733.134 0 0 8794047.528 8343287.535 6384462.016 6505354.424 3150728.414 3913796.894 3571268.101 0 0 3773609.137 4038930.916 6763256.885 0 0 3944475.253 0 0 12955578.47 8019678.988 6988111.025 13504081.82 0 0 4276773.589 6589160.611 10718808.8 5378320.968 7380059.106 5556467.136 25405557.91 15570840.29 12476283.19 3989453.685 C16337 3-Hydroxy-OPC4-CoA M+2H Unique NA 502.6324 56.3 4 502.6781_55.6 19299800.15 15968053.62 0 16982825.68 31178461.24 30297113.65 27801898.11 30091128 29053061.29 29291225.43 25841346.4 31643312.86 27578863.46 29599376.28 28472910.22 31954312.78 26451692.39 28481447.73 31762073.96 27434442.12 25296560.54 33401912.12 19581585.08 34605164.07 30449021.5 30749655.48 25583678.91 23178798.57 30224659.91 32429382.85 32569172.43 31201290.78 24912358.84 33654237.83 31134506.8 26843799 28913873.62 31080757.65 27734601.31 29899949.87 31197608.92 33541387.73 30597854.74 32771837.23 29416030.31 27506692.16 15308344.34 16763961.03 16996413.2 0 18341114.97 15750316.15 25270543.13 22347125.33 34432966.44 28131251.63 29745791.2 26141154.35 31120843.07 27162682.43 29980319.75 30878550.52 36323595.97 41705276.77 28226891.56 25886272.12 28458940.01 27698988.25 27554841.51 30726609.84 30414790.06 30719936.4 21759863.91 22659296.02 30997840.94 33601020.26 32486077.78 25930437.31 29679071.59 27797267.9 28838756.78 27702704.43 31688208.37 32392100.19 31207191.51 29722118.34 30251588 31817030.06 30463429.67 27469235.83 30376023.01 27325848.02 23646678.01 29053269.13 14152590.22 14422299.86 12748174.25 13003462.2 16572210.76 16286422.05 21129572.36 19950420.92 33861425.09 30865117.45 30081335.69 30199339.63 31206998.43 35210558.53 32085605.91 25460407.09 31579874.18 26649598.05 35828575.81 29036152.36 27016600.64 28325946.82 29683380.7 30189423.61 30707411.63 33019753.99 20573124.28 21546312.44 31546675.34 32158904.82 28953116.32 31516669.53 31090146.05 32351396.39 32934588.49 28627447.97 31240519.54 30563332.32 30327368.1 30422150.48 32035636.41 28422017.62 29307134.33 28359853.08 33522843.05 30722359.8 25144051.13 26759684.1 16242158.88 16321949.76 14885994.2 13002264.69 18628816.95 18346159.51 21556403.6 21772460.02 33288635.47 26670797.35 26479754.48 26490837.24 31474186.94 32086812.1 34379208.85 28466908.22 28968262.23 26988745.74 33029806.84 33694431.37 32467210.11 33105130.71 33234750.09 28643546.07 26823574.33 21624208.2 20795284.06 32147248.47 29764746.75 30268317.25 25190320.55 25490872.81 31738751.61 35522069.1 31349353.82 26409733.39 39829570.06 29193311.5 27929115.85 31378652.95 30882486.72 28256919.96 32690831.07 25052716.6 26751861.88 0 15806423.05 14693567.65 26164648.49 - - - - - 502.6781 55.6 4 502.7953_51.3 1047958.411 2116024.621 0 1376047.341 0 0 0 1178811.78 0 369987.8691 563143.1168 0 0 0 808092.6898 676825.7611 0 0 1469114.24 0 1263729.533 0 0 0 0 0 0 2018044.751 1143057.965 0 0 0 0 441313.7429 0 0 0 0 719626.8036 0 1482793.02 0 1667835.473 1160236.544 0 0 3347940.75 0 5329318.537 5391377.895 0 0 951124.4221 0 891414.9485 1934822.197 734993.3859 984103.4621 2135502.553 0 2712788.607 0 0 0 1877954.268 0 1905176.678 0 1606397.949 1000181.928 1520475.248 2067398.888 1594986.949 1473228.096 921040.6064 2109215.247 0 803463.6844 0 0 0 0 0 0 1348239.324 0 0 702016.2246 1191272.374 0 1536986.911 1653080.926 434909.4315 899650.5158 0 0 2828150.697 2179013.276 1785596.544 0 1102200.766 1082848.153 0 0 0 1268796.998 0 0 0 0 0 2873273.757 1430600.899 807291.2121 0 541506.1162 705220.7928 1062757.592 913511.7286 0 1291172.881 1237015.855 0 0 1575362.81 698233.1946 0 1232596.303 0 1210639.905 0 729237.643 0 0 0 592405.4485 951334.4594 1309934.923 0 0 858131.098 777984.1688 2827127.124 0 5338375.281 3040557.307 1054213.242 5874511.393 718450.3879 1187453.561 1336008.861 327790.4797 107940.2485 987814.562 0 0 0 0 1864580.027 718390.6917 0 2008764.729 0 48135.79371 0 1099547.753 0 1296925.728 1310022.194 459022.9619 2057589.029 0 1029990.981 3080153.781 1584476.574 0 0 1028388.939 0 1727260.389 0 951578.7291 0 1932640.677 0 1388191.248 1175366.355 804093.3144 1348641.695 2226554.628 0 C05845 N-Acetyl-D-galactosaminyldiphosphoundecaprenol M+2H Unique NA 502.7953 51.3 4 502.8009_78 0 0 0 0 355855.7674 275551.7087 487912.6495 1728190.154 0 560390.0745 438358.8349 0 0 0 0 0 0 0 468932.7022 0 0 0 0 262805.8071 0 0 0 490267.413 0 0 0 326848.501 0 0 0 0 0 1169545.351 1690506.728 0 358651.3051 0 0 1571726.554 0 0 0 0 0 0 0 0 0 0 435581.3015 170919.3536 2093097.955 1485177.65 0 0 0 463245.8177 0 0 0 0 213346.2124 0 0 300585.8101 0 314903.161 0 0 468648.328 0 0 0 0 0 0 0 0 0 0 0 0 1871189.538 0 1212494.468 0 0 0 0 0 0 0 0 0 0 0 0 399131.9095 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1232912.756 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 502.8009 78 4 502.8536_54.7 0 776083.1224 0 671242.1344 0 0 0 0 1009111.644 0 0 0 1707923.253 0 0 0 1966704.952 0 0 990014.5947 0 0 1007509.126 0 0 841323.2365 1072256.71 0 333219.1583 0 0 736119.087 1210709.367 0 891126.2412 0 1086242.442 1037120.523 0 3845221.985 0 1254462.5 0 0 453536.1507 0 592189.4138 1688703.599 965953.3523 508067.4385 0 1509011.453 0 0 0 1025134.805 0 0 0 0 0 0 2494079.4 0 0 1525945.594 0 2192596.248 0 0 1252357.659 798022.2551 0 0 0 0 2245747.4 0 368285.4002 0 834158.0336 1993291.356 893563.399 447222.8054 0 274364.9717 1463721.036 0 0 0 1261455.008 0 1532628.031 0 1442954.605 1239892.671 419217.111 347181.6657 438780.2958 0 0 0 0 2174657.731 709166.3412 0 2343357.788 0 1217954.987 1519042.274 634842.675 0 0 0 1876235.558 0 1230768.714 0 0 2811652.69 0 0 0 120073.8746 2157032.887 0 1809927.306 0 0 0 2028719.637 0 0 1493037.426 330123.517 1592961.553 1006562.751 0 0 2214698.811 0 0 0 0 214039.6492 198008.7344 0 0 0 0 0 0 0 550458.1306 0 0 0 0 0 197791.6472 734833.0948 1459688.384 2590727.144 1086272.328 723679.8584 1045520.513 2644317.879 0 0 1214492.405 1532964.049 1784785.208 1143816.934 0 2135550.723 650706.6734 2278734.291 0 1282613.844 0 1678925.391 0 2531350.189 0 1144188.727 0 1094918.249 0 217683.822 449682.6731 1536426.078 - - - - - 502.8536 54.7 4 502.8597_58.7 17698571.58 3862999.294 5093451.209 5414598.987 41811521.89 40409989.18 28226447.83 29540172.11 30058024.12 29915444.43 28615755.77 22897643 30368479.98 34998723.83 30881690.05 36374795.82 36613217.15 32977459.18 32720526.3 25455087.24 26017006.93 44589988.98 26518035.1 34936818.83 46936380.48 45276393.21 30363913.72 22186399.36 36983029.69 36143206.99 35360952.45 33728809.08 38431345.01 46488334.47 38898904.07 31334677.44 31872465.77 37676423.46 31102510.08 35196127.73 40430970.08 49864304.03 38644380.11 39198041.94 43344611.52 44703862.66 4794383.341 4891913.288 2907301.412 2272804.575 6725224.638 4866444.039 30042689.3 28711772.84 36125738.11 27471780.06 27901948 30690045.31 36349997.85 21687696.39 31856122.06 36446443.04 47117223.58 40984224.67 31416369.99 29576768.89 26773435.67 27658746.41 25834395.7 29268949.89 39323956.89 44809646.03 27571079.09 27016111.29 35817397.95 38118524.69 45868447.3 29426081.78 36296894.32 35549403.27 33146405.13 38144528.97 36121676.3 39125748.88 43890823.44 32469290.26 34208524.69 43739344.14 36690898.84 43619672.12 39882329.44 36861222.67 41386689.79 40520286.31 2919761.281 3839787.017 1419962.183 5305364.38 5066357.17 5472286.709 25724958.81 23951388.19 30129359.53 35796200.7 38541937.08 41376613.7 34641003.15 46895233.73 42392880.81 13264949.88 46300349.75 21776597.28 45214543.63 29762956.61 28612472.67 36187224.44 34962178.67 31078343.72 32933363.2 33373859.8 23853420.93 23708781.01 33753508.08 41998973.23 32973574.14 34936890.27 35325127.87 42241274.55 41443491.72 31016379.75 40097465.13 36549774.41 40657923.93 38572002 41165283.82 34048285.91 31966224.61 39295204.27 38227838.66 47705427.02 34198591.13 33422198.59 4576469.371 4374629.966 3421410.019 4992294.473 7035801.583 7059382.619 24954270.14 26051786.6 41880599.55 31233197.2 27781475.28 29621029.04 31595926.55 40070065.83 41268899.22 36983213.51 26033815.86 29250622.74 48040984.81 40852815.85 35696725.8 37252872.01 32248802.67 35574182.12 35377449.4 24477617.91 25078881.13 44756633.32 39995939.78 31527636.38 24565251.67 28834793.88 38405016.36 51549059.05 40592575.42 31915236.37 58450662.95 34366943.9 35504558.31 37449578.71 42696844.21 30143371.52 40324365.61 32674986.37 32617703.08 5674864.851 6353244.702 4802948.517 21629657.13 - - - - - 502.8597 58.7 4 502.8748_60.1 0 0 0 0 5362971.417 5602125.998 4901684.698 5975974.007 6595266.553 8315432.335 8336132.936 6796062.208 5050832.146 8235591.118 6007388.909 8334896.35 0 3026340.425 7662037.666 7446953.594 9347546.829 6738142.975 3104032.818 0 0 5213215.066 3576455.971 9233695.31 5218732.901 0 5575256.177 7896161.236 3717958.078 3284315.685 6441228.655 0 8661288.711 4326070.963 5518471.576 0 5288516.567 0 4964844.517 5365693.816 5335993.082 4499898.121 0 0 0 0 0 0 1877930.143 2953707.123 5521342.31 7334416.917 6792398.259 6929399.123 6422127.488 10111718.41 6861434.07 6405499.099 0 8031745.62 6408798.826 4299213.819 5767123.235 5585438.485 8218355.787 6338005.791 4904790.074 2975416.636 2397739.103 3843321.152 4898025.848 10053680.97 2526601.211 7381059.238 7015577.373 6573166.233 5032390.877 8040793.384 7245947.843 6950359.603 5940473.705 6603044.364 7548459.393 4374968.53 6961795.243 6305445.432 3985318.176 5221916.121 4344501.339 4199989.882 0 0 0 0 0 0 3431304.423 3534377.203 7741520.038 2219741.616 4721642.332 4666948.778 6647266.37 5021357.17 7418251.797 1169890.464 0 6763445.351 6657545.538 7790389.619 6536124.294 6021289.319 5646104.742 7975396.85 8503599.289 8007887.037 2519802.981 3166232.646 8276845.731 2576854.92 6797806.068 6804248.449 5595169.27 3226504.369 8618056.721 7055602.799 7607393.465 4808350.085 7624612.708 5749434.568 6760808.058 9487552.604 6789979.764 6766712.298 8709246.687 5398990.395 4006662.389 3812096.06 0 0 0 0 0 0 2611316.326 2939656.026 6050429.537 5225655.954 5336764.798 5051875.265 7053361.271 5721714.226 0 0 5696095.178 8217958.252 5546421.504 6923234.139 5500465.934 0 7445270.286 4772771.736 3632620.619 2552761.414 2622896.724 5314997.358 0 7720971.942 1751798.753 8938038.342 9547381.602 8908250.814 7021843.937 5961650.35 8137440.103 6589306.63 8571232.709 5826263.069 0 7922741.822 7078574.34 3985755.82 4184175.772 0 0 0 0 - - - - - 502.8748 60.1 4 502.8882_69.5 0 0 0 0 2964320.041 2884343.108 2234950.24 218563.7811 1943850.72 2726329.012 2682653.232 2208158.845 0 2571411.314 0 0 0 1285908.576 0 0 0 3422377.442 0 0 0 3663811.583 1364993.847 2573707.723 3815604.938 0 2591943.705 2239393.272 1939331.293 2751158.437 2574297.855 0 0 2355982.291 2367626.397 0 2544840.223 0 4318516.032 3107611.263 2916896.355 2454148.978 0 0 0 0 0 0 1716457.437 1107197.244 2685716.878 1937634.102 3230037.351 2322695.231 1660232.055 2290136.343 1965212.408 1917182.81 0 4909441.044 2953389.819 3488668.036 2425783.412 2392648.932 0 2764020.997 0 2452828.417 1659511.155 2087139.399 1943081.187 3160941.832 2364623.209 3071472.447 3509948.015 3756692.101 2728679.142 2693762.584 2875232.092 1682653.675 2300375.11 2394991.638 3223037.426 2062747.668 1819374.285 2371240.128 1983074.404 2632043.488 2307464.821 2865591.038 0 0 0 0 0 0 1243714.839 1498490.486 3076827.909 0 2254888.781 3139541.8 2804639.881 1873945.001 0 3047561.295 3067053.664 2879570.697 3694155.593 3164218.401 0 3331133.903 2003412.151 2620793.975 2956674.814 0 1454873.039 906608.5876 2821973.254 1883631.214 0 3429938.024 2424558.819 2549532.572 4978659.344 2512690.104 0 2901224.923 2853611.463 2391347.25 3996380.079 2836513.136 2363218.015 4064581.253 2455272.687 919360.0906 2353264.624 2310016.473 1590776.243 0 0 0 0 0 1724288.725 1900875.396 3336670.326 1375195.351 2685270.51 2051516.274 2270131.501 2261504.064 0 0 2585521.198 2848044.229 4368755.036 0 2890244.595 0 0 1762525.856 3945595.386 1657473.874 1552778.402 3347421.83 0 0 1738106.302 2599681.132 1878253.809 4216185.023 0 1697753.372 4319644.06 2548892.708 0 2733817.712 0 2939421.855 3720804.43 2229054.62 2120398.856 0 0 0 0 - - - - - 502.8882 69.5 4 502.9917_75.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223588.6037 0 0 937898.292 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7571.926437 936963.2684 983432.3883 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206126.2145 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96772.76515 0 711219.8026 889181.131 3075576.672 0 0 0 0 59934.12041 0 0 0 0 0 0 0 0 508039.7876 34373.94472 0 0 0 0 0 0 0 0 0 0 0 C19358 Carmoisine;Azorubin;CI Acid Red 14 M+H Unique NA 502.9917 75.3 3 503.0047_64.8 7661213.671 6157424.002 6442114.537 0 14446516.51 19298316.47 7328950.926 8863504.398 10315614.33 9787736.986 7560885.574 7492276.682 8254686.339 10649335.91 9761910.973 10004346.7 9929469.622 9915916.27 10974646.03 8283704.727 11701199.04 14157757.15 12394272.7 11446355.84 17398459.89 17407051.7 11484149.46 7958086.475 12652753.65 25576717.94 10642848.01 9583132.716 10670792.89 10770655.38 12587658.9 12853368.94 11355355.23 11943636.09 10570541.77 10217903.03 10611092.3 12501135.32 12635684.62 10685699.95 16417245.34 18558285.33 7132353.874 7992242.354 6285363.335 9370451.149 16424161.54 24340815.96 18267300.71 18080493.46 8157948.813 6520273.348 7930204.613 9605489.698 8286656.484 7987958.606 9295538.603 9528112.119 11772369.71 8903467.659 9571692.267 8490186.692 6126639.302 9446268.961 7127936.678 6935979.344 9424676.312 10202680.25 15945885.94 15605714.76 7508013.599 8757804.416 8071728.231 9199535.675 8317232.519 7576406.31 7947158.333 7572138.896 9209101.705 8121889.701 10152390.62 8198167.923 7754435.376 8541746.434 11299088.99 13181969.09 10488889.62 11841135.41 21866332.84 21831416.79 21807392.08 23431400.04 9113172.487 8520378.398 5333748.178 15052644.71 19132402.45 15531492.69 8120580.663 7543056.67 9415986.241 10232946.8 8046778.901 11384763.87 9880696.127 0 7301256.586 6620057.359 13976646.41 6861839.558 7518637.348 7494968.047 8718203.805 11113634.67 13902047.68 7049510.601 16167661.51 16384677.32 11744006.74 9551943.738 9227408.13 13824482.95 8611305.486 13226457.97 7960285.999 12353213.88 5001017.094 9869962.758 7010520.611 10127146.13 11446336.69 10668624.33 10284180.26 14604243.62 9964351.015 20185493.21 19845255.19 22933558.14 14144915.23 7879728.446 5922827.1 5271357.272 0 1257222.841 14496117.86 13470900.28 10696003.32 9524323.469 10171167.27 11962369.13 14210531.5 12665026.73 19991351.29 15108279.61 8022654.35 8382901.253 14497977.88 8800309.192 10637476.74 13632554.06 10189871.27 11134996.62 8505972.142 11628101.95 13350148.66 17066003.42 15676985.12 13598132.15 9015448.104 9782843.009 14724401.36 12650760.77 15166060.49 11929401.05 11353896.2 12423037.48 11826082.27 11484712.64 11395894.14 11849266.57 14206172.83 16382266.29 16426385.57 2517174.131 1327165.011 5040829.157 7616535.206 C16196 12-Dihydroxynaphthalene-6-sulfonate 2M+Na Unique NA 503.0047 64.8 4 503.0257_67.7 0 0 4637441.718 8589686.497 4191041.39 15023007.99 2101265.127 1911379.158 5282621.355 9004448.083 11407120.8 12674792.98 4518536.136 8291339.907 0 3415605.99 2372523.495 2087825.643 10556257.28 5638580.012 12562569.87 11146304.57 749167.2816 2525083.983 8085280.16 0 0 10473856.26 8804000.946 0 0 2618780.544 2077719.98 1296560.282 10294379.25 13488343.73 9638292.93 0 0 1814756.273 891721.2266 7819838.292 8975220.998 9808637.273 8696311.689 9789987.876 5502576.089 6221333.304 0 0 14691185.07 16273345.09 0 0 5603456.882 4695618.039 3660319.477 0 0 10040022.22 0 0 0 4427008.829 0 0 4980599.901 5961530.615 8832578.486 5372387.279 0 2597840.072 1183671.694 0 7172677.941 10915681.22 0 5862204.85 4227917.968 2971248.457 0 4080327.922 11938271.19 4741640.482 0 8422596.439 5515904.913 0 3477854.563 9620822.438 4564087.791 3517688.207 5295952.591 5873153.039 2935149.554 15978808.85 0 0 7334407.955 8517998.007 1345130.538 0 8633829.311 6748949.427 0 4045114.686 5531345.722 0 4783785.341 21393947.11 0 7136345.112 8949847.859 9202142.497 4462925.196 4411332.025 3856185.034 5496122.13 6601511.436 5349681.601 1410240.343 1305128.981 6472056.891 2894559.638 2882386.479 10662119.35 4370627.745 1388156.202 8331253.621 0 10582071.23 5641572.023 7438916.744 3131857.128 8438655.934 5156040.935 7256207.945 6944393.565 8779022.461 0 6185845.616 6439954.793 1862411.071 7629470.039 0 0 3619765.497 4146705.098 0 1053412.26 5096934.862 0 2124094.166 0 4147267.411 0 0 5393222.345 4854032.138 6900370.751 9557116.412 9882978.988 9588291.043 2540042.518 1617728.364 6241003.676 5136844.665 0 0 9563130.223 7980965.304 4305992.094 2159118.144 10841128.38 11313626.57 9113030.4 12071890.04 4360895.712 6256944.515 11162060.68 6925776.964 9077929.854 3447254.728 14481221.97 0 6571874.961 6845996.577 4507008.425 4079673.385 0 2203179.646 - - - - - 503.0257 67.7 4 503.092_96.5 503202.913 0 0 0 701525.3244 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294208.607 341345.7278 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138558.7086 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 858283.6003 0 0 0 194127.4487 0 0 0 0 0 0 0 0 0 0 0 0 196199.8105 287579.9393 0 0 166780.3361 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232518.8356 0 0 285294.7575 0 0 0 324811.8366 293574.1456 0 0 567574.0693 0 0 186262.7857 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 421386.0867 0 175144.7222 0 0 0 0 0 0 0 0 0 0 0 0 520025.8824 0 0 0 0 0 0 0 0 0 235185.5857 0 0 0 0 0 C01847;C17880 Reduced FMN;FMNH2;Cryptocyanin;Cryptocyanine iodide M+2Na-H;M+Na Multiple InChIKey=YTNIXZGTHTVJBW-SCRDCRAPSA-N;NA 503.092 96.5 4;4 503.2698_101.2 0 0 0 0 3549109.295 3649416.886 0 0 111807.072 486986.198 447379.3964 0 0 379412.2853 0 468055.5456 61129.83109 0 0 0 554394.8317 1316008.493 707373.5711 118183.1925 3567697.014 3675234.493 0 181885.7985 234857.5868 0 0 161287.7394 214634.1814 0 188996.9589 0 87327.5692 342786.9174 0 253864.4184 145502.2168 764964.7729 488681.2484 410238.8637 3382872.067 2973186.322 0 0 0 0 1330288.943 1337968.536 362767.4064 308887.681 0 0 0 0 0 0 0 0 528096.5458 0 0 0 0 0 0 0 0 0 246626.2844 226495.4029 0 106733.4891 0 0 0 0 0 0 0 0 0 0 0 0 0 296215.135 0 0 2103740.093 2071766.271 857736.6318 0 0 0 0 0 384832.9684 408194.3582 6131897.967 0 0 262341.4502 0 0 0 0 227630.4869 181582.9227 356564.9425 0 0 0 0 0 252175.5771 0 349575.0275 302795.2534 0 0 0 302251.2531 459386.7447 294248.4087 0 0 525918.324 0 0 0 444437.7946 231025.4912 1534515.331 0 466242.68 438866.3637 1123239.606 1014488.881 0 0 0 0 0 0 398270.5443 463512.307 2380371.514 0 0 0 372473.0721 367581.9783 0 0 0 0 640725.8012 484287.4579 659818.139 607795.5371 3676812.238 528468.8939 0 0 220603.6991 0 361574.8132 0 0 0 661861.7218 0 564474.3 0 0 0 544819.8919 0 0 572268.5383 434364.0724 585237.9844 673468.7794 0 0 0 0 C11716 Mirasan 2M+Na Unique NA 503.2698 101.2 4 503.2966_36.8 12146508.79 15545275.42 16930350.25 15319113.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15149236.69 10600982.85 12925084.67 14317483.32 18876284.07 14060452.04 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12314020.09 12617860.58 12782761.8 10223998.25 16657595.08 13816534.64 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15172157.27 14483177.69 10500728.37 12473280.67 16759755.29 16367436.77 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16165072.42 16186083.14 13273703.85 12030149.53 C06999;C20555 Fexofenadine;4-(1-Hydroxy-4-(4-(hydroxydiphenylmethyl)-1-piperidinyl)butyl)-alphaalpha-dimethylbenzeneacetic acid;Aflatrem M_[+2];M_[+2] Multiple InChIKey=RWTNPBWLLIMQHL-UHFFFAOYSA-N;NA 503.2966 36.8 2;2 503.3623_28.8 0 0 0 0 0 0 2870225.852 5410581.724 4818047.078 4191547.173 7293481.546 7135839.332 7344745.611 4324989.269 3970094.608 4384951.611 3291426.799 4278685.271 5246319.058 3979109.229 4920911.302 4849069.84 0 9588601.84 0 0 7365887.07 11052293.18 3281999.091 0 5428565.773 8083295.42 1280922.843 4828228.655 4491409.097 0 4319527.07 3881202.058 3994899.293 6662749.667 5380679.387 5485999.375 3580560.156 4019955.379 0 0 0 0 0 0 0 0 0 0 5385037.106 2571533.159 0 7342671.826 3626561.209 3680061.197 4821430.618 5192339.661 7379264.079 2840830.694 3431115.218 8441736.615 6180345.77 3410943.657 7053521.152 5480462.523 9450353.486 6790432.061 0 0 5611202.19 8073991.792 8047630.217 4800791.228 6117775.853 4030215.952 4311014.323 3792157.494 9077095.493 3384202.094 6368247.67 1307672.455 4585986.593 4816420.57 4514109.893 3578683.016 2798266.854 6290091.155 0 0 0 0 0 0 0 0 0 0 4209082.065 5749644.406 3711669.959 3231224.73 6396372.745 11482840.06 11024129.14 4474948.055 3930115.588 3230275.928 4699262.757 6983907.448 7761578.116 4759440.631 5075198.98 8610442.187 5468205.929 5724869.867 0 0 3633481.185 5347249.899 4759130.322 2858149.087 4013708.432 5195981.521 6451904.912 4142791.985 4218327.566 5131508.616 8168318.191 9235867.942 4077734.516 4871974.237 3255983.861 4956244.092 4865680.221 6264354.963 0 0 0 0 0 0 0 0 0 0 6097485.351 4173221.419 2636852.732 3343323.341 4924368.624 2216397.56 0 0 7573278.791 3410940.862 6627971.674 5419369.04 0 1916868.454 5785117.732 6533231.879 7525241.054 0 0 6572146.163 4764706.945 6254548.511 6120340.364 7359253.968 8770550.413 7909686.444 6395674.109 10235621.07 7098229.042 3818171.229 4716985.775 5632583.304 6229371.079 3140431.871 2370609.757 0 0 0 0 0 0 - - - - - 503.3623 28.8 4 503.682_25.6 0 0 0 0 0 0 1510463.27 2933945.495 368045.0697 0 0 0 4227571.684 0 2847095.335 1872254.912 0 1850652.192 614938.521 906438.3023 0 2062756.734 0 1851329.727 0 0 0 692000.9325 0 6023876.224 0 1822509.759 0 0 0 5485480.81 333175.2878 1501601.204 652350.5866 0 1176198.052 0 983177.801 2679516.394 0 0 0 0 0 0 0 0 0 0 903212.7339 2962944.692 0 2356231.905 714093.3682 876309.4232 628500.9568 1749794.024 839918.4542 0 1122238.233 1355903.988 0 3979261.861 0 1298950.507 808812.1495 0 0 0 0 710153.5102 0 0 1941911.823 4753022.311 3194420.972 2284770.036 650634.3043 7510702.029 0 0 2012823.481 1116195.681 560792.6158 2157188.781 1264467.524 0 0 0 0 0 0 0 0 0 0 0 515637.3153 369328.1654 3347664.86 3179016.701 4421382.193 1954520.73 1576091.954 755764.1869 0 2274125.444 2198504.676 393217.8706 0 0 2219438.758 6453817.065 1489512.998 1302575.025 0 0 6573246.395 411932.5031 550047.9049 1004569.399 1787196.343 604854.1399 1022301.581 662112.8341 1018825.937 1407874.856 1639599.628 841376.4553 0 732308.0397 1386335.853 1222736.195 0 1173896.3 0 0 0 0 0 0 0 0 0 0 2722633.097 1147406.319 379536.148 2634489.399 1451938.75 2430091.229 4784333.974 6402320.163 1770406.223 0 1092873.22 4591446.426 0 2482691.757 1682242.136 4483419.316 1626630.074 0 0 654430.8371 1305842.831 0 475578.1075 0 1531348.441 1744952.8 720006.5266 2482269.734 372671.5617 643315.5336 3087941.095 993888.6505 470941.9948 1337289.911 1801695.608 0 0 0 0 0 0 C00154;C07296 Palmitoyl-CoA;Hexadecanoyl-CoA;4812-Trimethyltridecanoyl-CoA M+2H;M+2H Multiple InChIKey=MNBKLUUYKPBKDU-TZIIWEFPSA-N;InChIKey=ZYUOZFCHODHLHG-HCCYMECPNA-N 503.682 25.6 4;4 503.9666_68.6 1934348.908 1052553.477 1303226.444 1182268.294 1870323.51 1816396.239 0 0 0 0 0 0 4435849.512 0 310195.6065 0 0 0 0 792319.9909 0 0 1568377.623 0 1746586.779 1913378.718 1162095.218 0 0 0 0 0 0 0 1356754.755 0 1160936.331 723465.0202 543782.4965 1091236.953 0 1324371.39 0 0 2145274.503 2119376.65 1635894.369 1932437.505 1576738.697 1506322.504 1539300.277 1982026.346 1075014.217 1292472.061 589170.5399 0 0 0 0 2446056.138 0 0 654910.6644 2937124.307 1047373.477 0 0 0 1529340.099 826727.0416 562038.4358 0 1079356.012 920626.5417 950723.0047 0 0 0 0 1186004.289 649480.0742 0 649104.9955 774504.4953 0 2039377.962 0 0 0 1731252.091 0 0 1658246.83 1554720.197 3486635.939 2820528.733 1477484.326 1936607.005 2078691.942 1528907.101 939122.188 862559.5601 0 0 2205048.519 0 0 0 0 0 1491763.798 0 0 0 263199.4689 0 589526.5917 0 0 586521.7774 740371.5376 600174.845 0 1869217.076 462567.214 0 0 0 0 3277123.793 2078877.969 1334571.68 2212016.666 0 1283040.799 0 0 0 0 0 1946924.045 1727243.224 1516819.232 1500100.498 1881369.88 1823903.615 1912557.514 1995920.65 869963.5202 0 0 0 0 215724.732 0 0 796590.9611 0 0 0 1464566.769 2075748.616 0 0 0 0 0 705789.9827 650278.0201 0 0 0 313713.4029 0 0 0 0 0 1897137.928 0 998462.9156 0 1937378.906 0 0 1767302.036 1755705.737 1874984.082 1848857.621 2012945.777 3135075.259 - - - - - 503.9666 68.6 4 504.0234_26.2 0 0 0 0 0 0 0 1864042.721 4583780.618 1932023.02 2011640.863 0 3125155.396 2804466.071 2121653.106 0 671999.5553 0 0 0 2960152.759 0 0 0 0 0 1633657.079 2844246.374 1802646.495 0 0 2429089.033 0 6105930.124 0 0 2108378.051 1468439.076 3360339.439 2591231.743 2180823.817 0 0 0 0 0 0 0 0 0 0 0 0 0 4078817.66 1892078.122 0 1894276.765 2905413.509 0 0 0 2598759.185 1781190.234 1773673.15 6722149.924 0 0 0 1871593.204 4557992.543 0 0 0 1775738.982 0 1591672.916 1651552.987 4281251.359 898632.5947 1786491.134 0 5671327.013 1608103.517 1999619.682 0 0 0 0 1595163.247 0 0 0 0 0 0 0 0 0 0 0 0 3003996.988 6191859.194 0 0 2183830.895 3213759.503 7223356.925 2794994.997 1925888.468 1546311.75 1936710.244 0 6020396.655 0 3528746.678 0 2131020.993 1729248.988 0 0 0 2930520.325 2373198.013 1389925.523 0 5552617.539 1835919.605 0 0 2832194.709 3143946.569 4936103.674 1869792.123 3090755.261 842812.05 2373064.772 0 0 0 0 0 0 0 0 0 0 0 0 4112514.758 482798.251 0 0 2015010.948 0 4504969.041 0 0 2198485.981 1711556.733 1092651.949 0 0 5699149.176 2746574.232 0 0 0 0 0 5521235.445 2033537.576 0 1926019.701 0 2181436.486 6760816.097 0 1549101.238 5952890.461 3417297.844 2918651.614 1962534.197 872101.1606 0 0 0 0 0 0 - - - - - 504.0234 26.2 4 504.0448_25.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3311816.485 0 4176686.375 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6956903.279 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6377097.381 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3956032.799 3997584.305 0 5256203.598 0 0 0 0 3521650.272 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3608516.749 3795903.194 3900113.856 0 0 0 0 0 0 0 0 5978270.991 8549427.189 0 8386192.163 0 0 0 0 4529502.002 0 0 0 9994221.603 0 0 0 0 0 3145897.724 0 0 0 0 0 0 0 0 0 - - - - - 504.0448 25.7 4 504.0491_60.8 4721717.905 609473.5469 1156675.071 1919109.159 6622218.485 6971644.272 5384017.671 5757742.435 6017222.529 8433986.36 7709534.073 6245769.363 7161568.903 7382502.865 5436591.301 6275904.186 5782995.822 5190523.954 6704829.344 7853026.086 8265414.625 7134503.701 5574115.081 6721571.765 6831706.014 8048245.23 7103635.6 7867314.815 6615299.381 6525740.524 6770003.131 7546779.904 6706223.367 6590369.439 6757316.584 7569619.993 8119766.713 6631803.863 6704865.61 7251084.419 7830092.826 6129086.923 7992550.678 8245589.61 7547078.876 7372880.337 1034273.248 2096065.373 0 0 0 0 4031666.044 4140684.99 5984322.367 5817569.696 5990768.527 5744225.877 5975854.986 8095659.6 7502307.261 6862165.889 7420295.438 5911800.255 7106530.289 5224668.289 6815451.854 9063449.365 6728965.405 6837865.759 5638681.257 5916910.028 5025328.104 3702367.674 6857683.764 8094305.4 4996139.918 7440350.627 6683773.38 5943549.187 5897677.952 7313879.893 9139394.711 6906072.619 7450887.511 7133361.633 8008541.285 5985332.978 7244998.511 8604755.302 6893514.982 7422821.496 6874652.277 7050127.326 0 0 0 0 1166104.641 1577739.148 4458635.146 4895070.144 7062868.645 6011011.542 5709928.481 5817887.402 6882592.463 6596294.894 7394979.353 7564525.762 1555387.443 7586181.314 7321875.449 7351228.865 5754138.279 6678082.906 6878444.293 7948076.654 7882433.119 7507249.783 4845011.812 4778097.169 8059251.73 5796963.938 6021776.923 7388621.852 7694763.212 6066610.677 7350688.212 7394816.993 7976561.431 6488653.832 7344625.703 7201724.867 9669130.821 7682691.442 8115735.839 7818442.254 8524066.641 6539859.787 6541096.267 5770622.175 1164230.81 1310363.481 0 0 1297348.984 1295668.751 3663810.295 4077162.534 6794771.625 5366971.408 5710113.851 5097630.178 7408359.246 6781800.701 6367208.625 5739451.695 5856271.355 7199233.372 7562141.848 8727008.845 7060413.601 5508058.917 6666833.941 7289975.919 6719993.005 4819163.142 5089143.303 7556298.278 7616128.717 7998962.803 5597313.222 8433166.012 8518478.891 8632127.584 7888586.684 6812444.147 7925728.37 8051035.061 8773541.103 7544342.164 6476814.598 8105812.335 7840517.252 6278332.38 6442564.154 1677689.993 1239751.687 0 5493881.816 - - - - - 504.0491 60.8 4 504.308_38.2 5407655.6 0 5846902.116 5718428.396 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2924299.673 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8440417.812 9986188.871 8878419.485 5066276.92 9399696.179 5653587.872 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7618836.275 9461699.47 6655007.096 4151559.652 9084765.945 8262590.31 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6192819.705 8675981.013 4209360.948 6242207.178 7982834.613 8093577.082 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8024068.328 7774951.414 6482555.5 10312579.23 C20545 Terpendole J M+H-H2O Unique NA 504.308 38.2 4 504.3397_34.1 4720665.129 24501652.23 106908452 130607522.2 5410071.266 3657773.777 4756874.813 4682516.038 2062405.746 3134304.376 7022931.412 7240659.339 3228436.054 3786138.385 3130595.864 2809298.995 3286399.042 3605854.616 5696902.691 3704698.015 2241239.328 5246295.412 2554576.77 8178449.055 1452322.107 1287032.129 5524033.065 5068003.276 3108221.722 13062091.89 5297682.344 6086977.232 1016886.605 4930812.16 2061366.634 18151512.09 3518857.142 3479332.647 3248193.598 4174069.996 3453519.756 4784721.769 1907012.3 3243195.988 1206904.857 1166381.953 53781338.45 58091276.58 16003363.88 23837283.37 97749966.96 95680827.51 2612600.18 0 6199012.748 4509320.817 0 8841046.923 0 4854658.663 5572593.883 4435783.669 8106529.887 7912374.839 4280047.132 5315338.155 5592917.143 5547951.411 3983639.995 5680310.336 7915456.065 9629517.463 0 0 4791199.473 5468949.288 9379364.737 3124528.477 5135559.511 2489443.094 1190141.467 5772959.63 5745779.499 1469004.859 2830535.018 0 2136712.751 3154623.709 2524754.727 1434473.761 1490012.767 3526559.032 0 0 79949421.14 80044479.22 23935241.9 23504504.7 93734025.71 87320743.3 3299057.608 0 6185717.332 5299883.282 964914.2989 1681224.259 6505734.829 14620127.32 15700101.93 4448583.037 4168632.121 2417495.301 4651165.479 8254784.54 10174873.89 6399627.32 6485604.523 12282159.46 0 4634836.96 0 0 3064012.158 3692201.058 3137011.702 0 3393356.402 0 5655196.097 0 2364877.182 2782455.303 5934895.214 11018309.93 2698715.405 2208916.242 0 3158739.792 5097822.446 6738523.265 0 0 80786053.14 83847451.33 28295847.83 21024916.53 71111662.33 74306561.41 0 0 3127471.648 4796356.749 0 0 712368.8503 0 19857521.9 41118121.96 6275173.966 2714383.731 5708133.412 5859434.685 0 0 0 4260891.254 5646082.231 0 0 5492525.427 3174136.777 2855749.375 2161642.472 7607427.417 11102479.17 5333797.839 8071132.546 9038896.903 3618891.878 0 651037.1223 1246705.093 6752477.66 0 56259.77405 0 0 80630687.07 77556387.29 26357558.2 4342159.917 C13903 1-O-Hexadecyl-lyso-sn-glycero-3-phosphocholine;1-O-Hexadecyl-2-lyso-sn-glycero-3-phosphocholine M+Na Unique NA 504.3397 34.1 2 504.3579_26.2 0 0 0 0 0 0 1731320.667 2173951.347 3234459.963 2955244.745 2276494.982 2880367.587 4744129.664 3544464.44 3687805.075 2021350.22 4089504.514 3263948.533 4207220.044 2209570.714 3228994.26 3570787.71 0 3635390.95 0 0 3679627.262 5361703.86 1717274.661 0 4815541.008 0 0 3374558.672 3541831.03 0 2484540.719 2696151.25 2263463.785 3268513.157 3149435.177 0 2372354.037 2444481.175 0 0 0 0 0 0 0 0 0 0 5203821.901 1765297.295 0 0 4435580.912 2752893.792 2854364.323 1982226.723 4063295.742 0 2616472.812 4522078.656 4788166.183 3012011.201 3916217.056 4749420.641 8554733.221 3378437.299 0 0 674309.1043 2718798.893 2534377.864 1802445.767 2083218.65 1700295.79 2702729.68 3663502.097 4698853.494 3988818.646 4039610.026 3514769.215 3412831.1 2136087.503 2811236.001 2169408.944 1343392.739 2492575.824 0 0 0 0 0 0 0 0 0 0 3445522.011 2195079.065 1656785.705 1798169.645 2671240.029 6265915.683 7639085.004 3897957.757 2162370.387 1724966.097 3040159.858 3381426.611 5355672.47 2380732.31 2402928.378 3034582.798 3713737.713 3156567.543 0 0 4147594.693 2398773.858 4377904.743 3441909.344 1846351.512 2734177.095 2877994.046 3461513.878 3231157.012 3832094.959 5610789.127 4618509.549 3472790.83 2772215.314 2253180.702 3322531.893 2308425.208 3438405.604 0 0 0 0 0 0 0 0 0 0 3750353.461 4071813.841 1433188.094 1580123.312 3596844.806 1246114.959 6354521.476 0 3491199.239 1633388.69 2443422.054 0 0 0 3985031.697 2331717.71 4152300.279 0 0 3194546.544 2913436.989 5001486.664 2403506.256 5972087 0 4186154.996 0 7633788.734 2545355.911 4129734.197 3011766.085 4634001.691 2352845.441 1907159.728 0 0 0 0 0 0 0 C14928;C15445;C20529;C20530 17-3-(1-Pyrrolidinyl)propyliminoandrost-5-en-3beta-ol acetate;1H-5alpha-Cholest-2-eno32-bindole;1415-Epoxyemindole SB;Paspaline M+ACN+Na;M+2Na-H;M+2ACN+H;M+2ACN+H Multiple NA;NA;NA;NA 504.3579 26.2 4;4;4;4 504.3672_26.2 0 0 0 0 0 0 0 1919810.014 3440846.008 0 1370446.587 0 0 2962075.118 0 0 0 0 3105214.217 0 0 0 0 2802246.726 0 0 0 247679.9509 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2795029.783 0 0 0 4957931.877 0 0 0 0 0 0 1993081.287 0 0 0 990752.0217 2433614.479 3852401.356 2228329.236 0 3779015.208 1525653.383 0 0 0 0 0 0 0 1079005.578 0 0 0 0 0 0 0 1217705.62 0 1768048.767 0 0 0 0 0 2231688.323 0 0 4031972.116 0 0 1814260.468 4260098.607 3355783.089 0 0 0 0 0 236161.427 0 0 0 0 0 0 0 0 1984217.632 0 2834591.695 2115069.41 2688543.661 3192594.498 0 0 0 0 0 0 0 0 0 0 0 2991483.12 2720788.341 2519849.811 0 1670139.623 0 0 0 0 1706123.129 0 0 0 0 0 2794785.038 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C08972;C17461;C17764;C17842 Quillaic acid;Alisol C;Glabric acid;Acerinol M+NH4;M+NH4;M+NH4;M+NH4 Multiple NA;NA;NA;NA 504.3672 26.2 4;4;4;4 504.3892_18.2 0 0 0 0 0 0 1301177.279 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 730204.2455 977242.9662 0 0 514011.1679 0 0 0 0 2560295.394 0 0 1574545.911 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1692422.688 0 0 1759372.454 0 0 0 0 0 0 0 0 0 0 0 2385857.74 0 0 0 0 0 0 0 0 0 0 1996270.764 2937365.452 0 0 0 0 0 0 0 0 0 0 0 1428382.477 0 0 0 0 0 0 0 0 2101863.196 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 153677.972 150356.9397 0 0 0 0 0 0 0 375477.0862 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372544.5447 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 504.3892 18.2 4 504.6245_53.9 0 9894223.785 6015977.523 5369371.882 0 1101338.448 1566230.954 1937983.227 1807789.306 1752815.97 1098357.883 2337335.771 1134132.772 1610241.067 1986730.064 2573034.045 651899.7905 1335212.603 1773597.255 2089159.267 686851.3096 2114390.606 1008136.341 1165337.412 1279670.743 1720162.381 1157232.021 2135594.1 1547942.855 1330722.484 1735461.548 1005253.657 708248.2842 1324445.396 1056831.067 1177750.092 1192414.804 1247013.858 1110983.822 2876853.713 883468.1541 481005.2131 1251244.312 3105816.428 812958.809 560184.9227 9355043.356 4242809.636 14247341.38 11575719.59 6142998.704 4458156.286 1860919.992 1232463.313 0 746414.1895 784186.925 5273228.414 1010853.852 1911575.212 1243498.435 2390058.182 2746781.871 1705337.181 1224924.083 1637064.496 0 1487796.387 1480972.928 0 1477343.216 1748980.876 128504.8155 840047.1925 1253509.858 1794735.787 2431609.208 741573.909 353316.4009 1141647.326 1003828.564 1130435.704 564892.3021 1118690.994 2399465.518 943850.9671 777711.4792 888475.9243 895928.7995 1340583.453 1095448.074 1855049.032 428301.4604 1107676.215 5040761.926 5324764.737 8687792.842 8329621.325 8327420.104 9497352.157 1127397.584 1012874.399 0 1153782.022 1366498.408 891797.8218 1153243.362 1560023.177 2045001.429 858496.1193 1030347.192 0 545100.071 1099545.436 906120.9736 1915018.049 2095476.387 1365841.916 1750705.684 0 360217.3863 2399364.251 537127.6223 986285.4276 1601065.124 1334601.235 1753475.31 1539220.883 2328437.959 1681905.209 973972.7976 0 1987113.898 1763270.58 695573.5253 1098232.221 756391.4054 1060540.299 2325873.097 2080642.476 1444026.286 233752.592 8246593.855 7409495.969 8969634.579 10814066.28 7160057.884 6827090.774 326255.6307 588311.1626 1064108.334 1015577.278 1065266.756 1122933.067 1511755.251 738045.0084 1648174.206 711441.086 1113774.271 1701686.078 2100621.579 1487085.9 1217399.669 1540170.41 1770078.071 1606641.094 1032889.953 417326.8694 875349.8538 1503593.912 372115.9165 710241.2206 1058610.636 2177807.833 1898254.624 582545.0786 1384405.078 1646527.085 1569098.968 769333.0141 1484546.92 1598687.303 1533579.274 1000114.963 1032516.963 662457.8016 538198.1349 6797512.551 6894304.949 10441445.92 2232725.627 - - - - - 504.6245 53.9 4 504.6292_56.5 12103721.59 38059653.11 23484289.27 27200355.9 14611134.55 16188377.49 12402234.98 10164467.08 11612297.26 14440910.69 14715055.98 12821265.05 16571268.18 13735365.73 16337257.12 17067403.5 14722201.88 12346492.96 11346256.69 10980101.06 11961802.17 19412021.97 11827007.38 12316707.35 17477203.86 18138932.59 10774839.77 11438165.95 16168225.39 13082238.47 12676216.12 12513192.37 11876199.82 15127525.57 14751528.72 9025482.705 8568817.665 13955775.03 12859694.94 14606744.26 13831264.27 15029772.48 17623411.22 17636562.57 14171080.45 16509168.09 28775492.99 28358310.14 34907368.33 38705230.83 28520223.71 27766100.29 9691067.301 11893881.8 13155280.2 13565296.89 13363440.65 13910335.33 13716603.33 9673803.231 15143246.62 19932957.35 13237812.16 15586325.91 11936487.49 13311303.44 11485071.17 14917931.18 14481634.96 13186816.14 13486525.65 15144567.12 9432888.814 10432891.35 13821806.15 15920329.29 21685071.97 10892983.92 12969253.08 14012065 13506383.63 14564597.85 9093717.45 15032225.48 15205437.18 14356316.76 14418674.66 13625610.4 13599829.57 11361461.85 12997113.83 16335058.23 12675397.42 12610311.75 28490590.86 29258724.18 35979069.7 33409970.87 32521404.88 34931545.8 9616686.776 8396633.942 13558831.04 13880100.55 12554526.75 13312890.34 11168536.79 19073585.85 12503301.84 9133130.514 18416461.71 11408156.37 16692262.97 12356123.73 14341142.31 15598091.65 14618929.91 11565174.05 16225430.3 11020160.46 7967985.203 13397635.71 11129354.41 12600890.51 18776890.14 15091993.67 13894414.71 17952539.36 21961204.81 16910876.19 16592308.02 13546213.49 20347266.31 10075766.4 14267260.92 12763802.13 13471156.92 12210737.72 23581718.65 15318933.7 13230182.49 9094157.536 23977999.5 19980482.82 21542948.47 24875226.05 21486225.91 16467194.63 7963305.019 6646893.484 12142319.12 8804328.645 16340275.77 12594108.63 14199495.91 11013216.67 14705491.45 13865887.3 17251595.79 12130173.19 14763379.11 15257399.28 9439366.837 11832816.21 15257801.46 13864784.89 16124176.98 9514364.87 8710011.667 15807316.93 21359732.28 16067079.77 10498112.87 15335738.82 12202246.81 22610572.46 14366133.38 13619793.64 23899683.62 13765925.64 14751000.89 13284016.82 14437307.7 15003307.23 16902085.02 13170559.6 12889274.33 29951363.36 31828679.08 32504175.12 19803391.6 - - - - - 504.6292 56.5 4 504.6753_55.5 0 0 0 0 8581587.416 9107387.021 6169401.022 13848443.31 11440936.35 9609707.658 12393450.84 8845393.334 7834857.279 10751548.7 7373956.15 9183606.768 13812173.69 12921057.5 17196016.51 7607444.415 10496182.04 8389489.635 6679529.397 12009119.35 8554851.836 0 11945114.77 12578785.52 13264957.51 10088753.37 13790884.14 8301506.48 7737309.763 18962305.35 8075398.042 7300150.556 13585621.82 8851176.035 7645648.118 8624475.734 11433686.86 13592760.1 11905583.94 0 8221471.736 9112207.711 0 4485894.874 0 0 0 3947964.002 6420018.191 7008251.906 10642694.85 11975729.27 9400243.133 12034836.4 12828140.68 9115680.771 8622916.847 22195840.71 19865706.27 10988372.24 9224002.748 7743066.451 9012375.253 13385160.85 8116379.916 11109907.5 14625349.74 9512049.579 6915009.613 5859879.312 8241352.532 16174450.37 6118356.124 9761450.318 13213014.54 15557879.36 8333368.16 8750774.714 9018355.309 13378881.19 11546806.99 14279797.04 11979538.98 9372543.331 7561162.936 9495542.338 8708049.782 12429588.01 8238418.788 8088134.93 3977236.144 0 0 3522128.529 0 0 5825802.915 6731165.364 12578555.06 11412878.17 9133987.123 15146176.38 11857904.86 14692380.84 17126976.89 6784695.251 9227874.454 9652647.747 11254283.78 9560486.65 10820287.91 8901942.158 8197482.474 13197767.91 13630867.33 12369748.56 6149811.951 0 10307100.02 9124342.823 7142284.482 13776260.27 9665634.832 11658539.97 11877968.57 13535673.49 9813629.794 12438660.52 14649623.07 8027781.252 9153638.107 8779601.657 10954317.32 8624035.341 16465745.87 7306568.308 7522391.084 9141897.19 0 0 0 0 0 0 7441486.27 6478497.681 10756143.19 15050728.32 7678128.468 9103564.706 10928052.36 10005875.27 9675706.923 12452394.14 13377980.34 8270307.32 9794050.328 10965864.79 7262276.696 9249958.74 7491115.35 8353102.82 19003797.85 6712662.964 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2430520.092 2048058.237 2624738.249 3052826.851 0 809362.0868 3594397.613 3569335.338 3228404.268 4016972.9 2985743.686 3613179.289 3626725.384 3077001.315 3432142.063 9429575.802 9046672.661 11213988.87 12635247.71 10985422.82 10716137.83 2627814.32 3579707.125 3299659.059 3210506.077 4037897.552 4267257.994 3501247.201 2792838.531 2644667.449 3084405.165 3806787.5 2429100.998 3164478.96 3026796.612 2865833.869 2997889.459 2803137.229 3293163.21 2731064.562 3756978.61 2412916.207 3033962.942 2623213.109 3070211.458 3257263.687 1861910.69 2213856.034 2617654.934 3436006.874 3010513.231 2690610.265 3190179.089 2711712.755 3640566.282 2635433.235 2741071.063 2802482.822 2807935.263 3054323.866 2549180.792 3781589.251 2939018.886 9208795.465 6814768.121 11120439.68 10452048.12 11306453.96 10143316.05 2938559.064 2739207.006 3492410.787 2315512.382 2565310.164 3343238.215 2797569.692 4712665.713 2545536.718 1552467.663 4727467.358 1907232.155 5708500.622 2811170.037 3054383.662 3710028.817 2667903.52 3050544.182 3714418.927 3403644.482 2649138.553 2595361.219 2458447.715 2834070.574 3712063.523 2169355.968 2160756.871 2653447.985 4189279.731 2992219.011 2056274.029 2956335.318 1895046.101 2336581.118 3097604.644 2703200.279 2594137.732 3081627.516 2679645.441 3159407.856 3190982.924 1558406.998 9172071.487 8409093.529 10148399.19 11340213.04 9685770.311 8367939.276 2387180.372 3124615.108 2984934.481 2221161.378 3436372.027 3082452.509 3288399.941 3210243.511 3747289.53 1269272.577 3521275.527 2080808.543 2303725.664 2919140.923 3902911.267 2386844.268 2005515.243 2499126.536 3123644.63 2786635.348 2882482.316 2965290.489 3325140.632 2319098.944 2316077.727 2546818.463 3851493.825 2635957.207 2449187.274 3508536.016 2214537.602 3017623.011 2372975.178 2922187.812 3333653.006 3151137.909 3537644.619 4323165.149 3192356.378 9865348.3 9049580.13 11067572.17 2396529.796 - - - - - 504.8464 56.4 4 504.857_57.2 5227757.281 0 0 0 12634466.03 12341020.75 8338129.758 9033268.588 8621599.949 8463912.089 8331205.373 6769962.509 9241158.58 10596021.83 9467916.058 10666865.9 9961694.536 9532443.921 9688334.191 7699871.884 7672201.84 13736743.18 8017870.623 8204254.322 12326507.17 12531786.4 8708324.774 6916576.254 8924248.251 25888054.39 10263129.2 9897300.886 11575761.73 12575242.19 11324308.14 10842370.13 9298729.934 11274929.26 9208891.246 10134190.53 9461548.401 13744748.08 11248629.39 10905720.56 13767025.08 12858099.57 0 0 0 0 0 1145087.801 7992301.535 8654546.621 11128028.28 7453167.913 7880803.504 9031250.824 11215497.21 5522622.321 9371721.62 11154732.91 14510102.35 12227275.92 9802866.594 8186675.934 7556371.086 7366786.378 6312768.035 9687207.166 13838593.61 14880778.72 7958327.774 7402462.648 11326708.5 11906560.56 11041994.63 7925475.666 10481084.17 8186982.702 10276113.63 13228437.41 11068004.54 13153592.88 14609522.05 10005567.48 10242321.18 14232506.86 10602529.49 13947609.56 13600709.29 12233007 12939295.96 13497758.07 0 0 0 0 0 0 6345856.705 5986859.397 8745303.545 12326563.65 11474426 12421314.75 11774378.02 15745949.24 13876885.07 0 16612781.3 5478140.714 12680873.25 7321475.362 7851488.12 10391851.38 10084654.99 7792030.678 9429749.867 10341919.78 5676268.23 5897718.241 9771971.448 13438583.93 9533148.791 9932545.545 10009855.3 12582825.68 13154693.86 8000164.49 12647674.74 11359054.73 15690050.81 12212036.05 11006878.97 9509338.338 9336892.571 11930443.25 10322896.92 16632559.39 10583618.46 9757944.236 0 0 0 0 0 0 7137542.939 6914532.967 14126502.76 8881178.421 7149026.377 8186618.736 9240800.599 10337530.76 19138454.84 21633380.42 7088995.307 7649284.262 14984048.38 11231541.13 10145954.96 11246534.25 10647551.76 11844956.73 10294632.31 6616427.254 6751292.086 14507211.47 10220657.73 8835167.483 8081259.002 8687100.29 10829811.23 14233378.59 11522118.17 6816991.493 11133679.65 9690979.821 9696316.035 11623338.63 11732964.97 8226362.728 10830392.65 9206073.939 9753868.159 0 1656060.356 0 6578918.822 - - - - - 504.857 57.2 4 504.8719_57.7 3721052.236 0 0 0 6712944.433 6737314.613 6991729.646 8783422.431 9048956.359 13245840.93 11604665.02 12465654.63 6552010.043 12283371.15 6571717.154 8418678.902 6344919.712 5994300.201 13233631.89 10374821.57 8687376.101 11357316.3 5197716.535 7180713.388 6402211.745 6735752.784 6501942.467 15028703.83 8798337.497 0 9688458.31 9048378.427 5639370.767 6690198.113 8168567.343 7596462.635 10433182.56 7033893.189 9431540.542 7323744.171 6373443.509 7415665.136 10533234.8 11970119.76 5950345.744 6533976.54 0 4168615.376 0 0 0 0 4581594.264 4517565.806 7681545.418 8301918.036 8547691.781 7860011.104 9254690.843 11005665.4 10306864.21 9158817.361 12104823.61 6959472.587 8299289.921 4433080.219 9461917.849 11469096.72 11646139.09 10619705.78 5058266.598 6684118.187 4220491.569 3764360.062 9319323.283 11302110.77 6979508.286 9100447.788 10568346.92 7870980.509 8406663.949 9248241.126 15147584.2 8904528.597 9100458.646 12490272.9 10859144.72 7857046.388 8536415.635 6751594.094 7618087.916 7309911.262 6733484.126 6068144.913 0 0 0 0 0 0 5190698.42 4658086.938 14214252.98 10009207.21 6419282.664 7239649.208 8069570.418 6919381.348 14085202.71 2932702.111 0 9530655.208 7148420.739 10500664.16 8819263.764 9044898.185 8735119.024 10989039.86 8567340.856 9846458.912 4919164.977 4661809.099 13954055.76 6817601.455 7347666.195 8618892.83 9423548.769 6989683.251 9199833.248 9687529.683 7480518.299 7566586.992 10438353.86 7065065.261 8698578.765 13960021.75 10692244.42 8263783.034 10334257.01 6384457.375 5326791.4 5723274.527 0 0 0 0 0 4315718.245 4959825.488 4930004.446 9642180.883 5598421.299 7362340.042 8381288.786 11427565.85 8699507.585 8401313.835 7325966.434 8335478.281 10137952.62 8619779.198 10375824.56 9330859.053 8490836.234 11154337 7747400.692 7588354.691 4677814.535 4211482.126 7519314.013 9397092.337 7266675.025 3982503.567 11456730.78 11478057 12996774.26 9697676.928 10553033.09 7008128.03 11044433.26 10822567.95 7819458.113 8352913.046 12257244.37 10094477.98 6435829.233 6638984.858 0 0 0 6313611.532 - - - - - 504.8719 57.7 4 504.9868_76.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172192.4378 0 0 0 0 0 0 0 0 0 0 0 0 0 257758.4946 0 0 0 0 0 0 0 1023090.182 587365.4511 0 0 0 0 0 0 0 0 0 210796.7406 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 459763.9705 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318892.8998 0 307095.8948 0 0 0 352667.5554 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 824298.8217 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178018.25 0 C18999 Fosthietan 2M+Na Unique NA 504.9868 76.3 4 505.0246_34.4 0 0 0 0 0 1649282.707 2186508.308 3880109.388 5021374.683 4007376.782 4872103.51 0 8702012.893 5425710.711 4629181.339 3252148.877 3050153.147 4111484.211 5433868.149 0 3990707.022 5673547.715 0 5963206.422 3663314.52 3096238.906 3180744.694 7117518.688 3380048.837 14792193.8 2533122.751 1553876.642 1107178.533 0 3438081.144 10131193.59 4767733.062 1554818.964 0 7540774.475 4549588.291 3386148.544 2336155.476 4174228.448 3136620.453 3493296.318 0 0 0 0 0 0 0 0 6590428.836 3652893.528 0 0 4954237.85 4298427.914 5065168.669 5686821.706 6207725.59 0 5088561.177 6013834.081 5037474.105 0 5672178.876 0 9239056.168 8295234.687 0 0 6556998.199 0 6207824.667 0 4511534.682 3338984.344 4718987.076 0 5137964.621 3252244.516 6841735.469 5544245.89 5942548.204 2496669.198 0 3099631.249 2777970.376 5042340.153 760482.1783 770339.3052 0 0 0 0 0 0 0 0 0 3295320.974 4333426.572 0 0 6682606.546 9022556.679 4186506.763 3289587.32 4548468.017 6092720.695 0 7118103.696 5750897.793 5160867.958 9022527.73 6223339.444 0 386608.376 0 0 2803078.648 4777162.434 5224764.345 3080052.697 0 5350092.82 4537805.954 4288749.972 3935264.736 0 7452039.467 2494312.675 1827706.517 5844767.068 2919043.011 5329845.908 3501838.786 915482.4741 982367.2938 0 0 0 0 0 0 0 605271.6629 5376770.643 3953794.585 3723113.166 0 3245673.415 2089061.235 13381218.16 8534719.884 3442410.751 0 4130564.503 4774370.913 0 3455024.476 5330225.345 3842583.455 4692005.413 630849.526 1120532.965 5184522.98 4629991.062 7135966.649 4425821.944 5127630.786 5095165.79 0 5067661.637 7319024.532 0 6695145.112 3345424.646 5427886.337 4037599.403 5294333.77 2465799.779 1540605.796 1529968.797 0 0 0 0 C15693 Barbamide M+2Na-H Unique NA 505.0246 34.4 4 505.0468_53.8 2721443.447 651270.2298 791679.8031 1341122.18 0 0 821207.6666 1003805.785 0 1280972.061 0 0 6112789.402 0 1988548.057 0 0 4133532.229 2620821.385 0 1628521.157 0 0 1844129.545 0 0 2215929.834 0 0 0 8782224.921 3588201.129 3756374.73 0 4089212.427 0 2667452.447 3505666.295 0 0 877425.4511 2389773.869 0 0 0 0 795587.6133 775570.7781 360725.2334 646052.2174 0 324338.9105 372091.4595 768045.3024 0 0 1807568.412 0 2163337.415 0 2192948.622 0 1325126.328 554271.4141 2780241.929 993005.7559 0 0 0 0 0 0 0 343141.3444 0 0 0 0 0 6262034.506 0 0 0 6700643.525 0 2702735.521 0 0 7109421.338 0 4432564.912 0 0 0 0 0 336132.3884 713434.5605 174823.833 507237.9641 0 0 0 0 2626299.699 0 0 2631458.45 1765819.334 0 3349229.606 0 1501597.057 9299432.434 1741177.858 0 0 0 3876263.403 6451270.201 0 0 4970870.923 6614346.527 4253809.697 0 552976.3369 0 0 2427455.371 3074940.848 4114661.783 5631315.583 0 0 0 0 1740967.879 0 0 0 0 514948.555 495420.0128 650129.9913 0 0 106892.9468 0 0 0 0 0 7792132.531 3001462.884 0 0 2861574.049 6305578.944 6458526.229 2175756.857 0 3361105.647 7619365.568 4676700.491 3381676.784 0 0 0 2022577.994 0 814686.8913 0 0 0 0 0 0 0 0 0 0 666456.1489 0 0 0 0 0 769505.1731 0 0 C03486;C06587;C18543;C19225 CDP-N-methylethanolamine;2-Hydroxy-6-oxo-6-(4-chlorophenyl)-hexa-24-dienoate;Flupoxam;33-Dichlorobenzidine M+2Na-H;2M+H;M+2Na-H;2M+H Multiple NA;NA;InChIKey=AOQMRUTZEYVDIL-UHFFFAOYSA-N;NA 505.0468 53.8 4;4;4;4 505.0533_63.9 62473348.4 5704301.211 16590183.17 14089555.88 95722757.19 95355931.07 79384662.94 81250532.53 89635598.82 108160514.4 107182449.1 93349118.58 82653382.58 103914354.6 76852458.85 95098606.82 77772127.5 74900631.86 98051872.85 102854947.1 105554298.5 102117703 75773486.96 93975733.27 92740766.1 99004460.33 81959230.36 105258933.4 97556872.38 96363878.25 93274698.06 104274103.7 76640448.77 86720065.1 101075679.7 111097676.6 122588297.9 96465133.86 89536916.62 95977367.11 96580979.48 100069673.6 116660930.5 111801222.1 98092583.33 95895351.86 16405893 17337591.13 1319662.289 1654998.101 15762184.76 15760137.66 69751422.72 70038996.62 92066459.52 88793590.3 86025700.98 87334748.29 90801040.75 116533207.3 89597834.38 94586842.34 102984468.7 90769060.32 100788734 86388690.46 95470536.55 105876469.8 107834458.5 98925155.45 88923570.15 87645078.13 65116400.12 68360087.14 97145864.74 117070766.4 78255925.74 97018360.94 99582125.33 86302464.15 92461355.73 102377419.5 116175187.8 97798308.05 96455358.21 108692662.4 97116911.26 87077780.59 101306173.6 119001474.2 96070572.88 105121968.2 95031851.47 94448696.5 16686582.76 18771798.33 232632.6956 8214030.626 27374007.56 26374101.97 64949086.04 64408363.22 100781100.1 79877813.9 80323279.52 89012335.92 101123474.3 94570027.3 106522852.9 53744583.12 30026604.52 100075205.4 99118803.34 111403191.7 85798298.74 94173243.23 87883666.96 108905513.5 105956987 107238484.3 62000725.72 64116427.26 111103999.7 82407130.6 83939425.59 105200073.2 100554492.8 83399382.35 107423295.1 99281697.18 112964109.6 94665801.51 105371448.8 101333675.4 125303405.4 105818653.8 111230413.7 105557158.4 125805023.8 95670300.33 88038998.77 86477194.19 26459671.5 26530253.89 8259135.865 10331900.86 23565156.67 24124240.22 64364372.32 63323940.85 98203768.62 82874163.6 80615090.33 85600683.97 102974970.6 94343955.15 86563818.35 83546562.12 91292168.85 99264634.97 101995412.2 125737368 96994243.35 87221852.17 96210389.54 93306872.74 94523339.96 63506437.12 63296616.61 97017112.63 99263217.59 108071397.9 75634458.14 107636032.1 121716864.2 120051855.9 109033224.8 93429667.98 81375779.69 112077584.9 118251417.5 105188125.4 95275405.48 113777979.3 102382374.7 85447546.3 85253349.17 25904246.58 26606309.21 11409270.5 72605261.89 C18512;C19225 Thiacloprid;33-Dichlorobenzidine 2M+H;2M+H Multiple NA;NA 505.0533 63.9 4;4 505.1612_78.2 13850871.92 0 0 0 26450588.58 38982076.55 3810745.591 11803458.13 24426892.99 28223959.13 32945895.43 39488097.19 35171040.93 20311221.05 15423417.66 46901705.92 26780650.75 3488826.55 17940429.37 20617921.22 25222982.41 39127390.71 18591802.28 23439199.52 21286273.12 21721233.86 27129968.91 23867082.07 40213277.98 28020163.36 41294948.17 19730094.78 30102794.74 37757278.63 27752202.66 25778738.17 32573125.52 43716761.24 20644518.98 27339775.9 40424669.25 52481895.83 32835865.28 52507233.96 40714145.32 30116915.07 0 0 0 4590275.39 5318000.553 5408511.648 6666702.798 6656694.552 20813721.12 10273111.87 21136720.41 16670385.06 16351895.94 41222904.87 19999844.8 26476498.31 45172525.43 28268679.06 28242879.18 17708156.75 11420615.39 34746364.6 30830054.78 39716629.15 22994974.31 16973544.4 6441498.551 6769234.041 33225134.02 33831933.72 24543519.15 29242650.3 19368014.23 32880160.72 34392684.79 22101890.19 36087088.78 60942274.88 27167379.3 82996118.3 31358524.91 22524768.21 21231366.76 46551345.14 15657411.08 29649612.76 27703639.82 22732583.52 5289327.041 5471769.555 4579613.154 5272607.084 6731161.023 6048350.266 6477028.285 6276225.477 24811841.48 15826188.74 45820980.8 16331897.63 33357584.73 15623346.5 20263288.26 25792265.14 48849017.37 25528455.2 37333418 34288005.03 29117394.64 22551794.44 27297592.41 26218982.01 27528545.28 33569199.78 5950761.777 6043031.135 35451225.97 27923995.85 43706629.58 27659523.13 27429433.4 22018003.82 76151637.72 49210538.13 32968858 27839632.79 37722213.48 18536156.65 66298763.19 20180382.94 19166487.14 26756075.07 28204652.13 17179121.34 14304169.17 14700873.76 7087969.882 6681395.608 6151684.404 4823637.358 6694633.645 6372450.694 6260724.6 6159234.476 21819296.52 14318091.38 17656307.99 11331051.33 30985088.01 35467733 24320093.79 33109232.67 29097804.04 43825726.71 38465415.11 59679895.19 34709795.59 40660756.85 33803699.72 32178204.49 24414585.76 6112755.485 5682566.093 33853163.59 34732808.43 34650236.2 12134930.5 25186013.34 42661968.69 67979422.07 33189451.08 21835805.2 35259059.66 22950275.41 36411556.7 28146150.75 25827411.32 25979423.39 44820034.48 14022886.22 12578197.46 5237223.114 5324449.857 4178923.003 19854796.54 C03074;C05648;C15111;C15616;C18924 4-O-Methylisoflavone;5-Hydroxy-N-formylkynurenine;5-Hydroxy-N-formyl-L-kynurenine;1-2-(4-Hydroxyphenyl)-1-benzofuran-3-ylethanone;2-(4-Hydroxyphenyl)-3-benzofuranyl methyl ketone;7-Methoxyisoflavone;Benquinox 2M+H;2M+H;2M+H;2M+H;2M+Na Multiple NA;InChIKey=LSTOUSIIVKMJBU-UHFFFAOYSA-N;NA;NA;NA 505.1612 78.2 4;4;4;4;4 505.3348_27 0 0 0 0 0 0 0 1855797.607 9060562.655 1790980.607 0 0 2246178.237 0 0 3213128.889 0 994405.8715 2358002.782 2032248.101 6851819.695 0 0 3347412.126 0 0 3736242.731 3229304.523 3787361.556 0 0 2387254.503 0 1177203.777 4987804.437 0 3369227.11 0 2343537.052 6232791.314 1313088.489 0 0 0 0 0 0 0 0 0 0 0 0 0 4536478.966 1124415.34 0 1413081.455 3178367.774 0 0 0 0 1501793.829 0 3681782.69 5287712.301 1887926.771 6757908.461 3516149.428 4649435.561 2776102.904 0 0 3526896.222 2471657.121 4146102.272 5563073.846 4048217.673 2491281.686 2549822.916 3042759.743 1986931.383 4405448.201 0 1616457.068 0 2987702.918 1054449.774 5821813.875 2941481.475 4755609.723 0 0 0 0 0 0 0 0 0 0 3795591.606 2726894.771 3420586.081 1005399.752 3718927.541 3378668.547 2869622.249 2735463.971 0 0 0 4721792.211 3063647.131 8988911.61 0 1395114.56 5183942.92 0 0 0 3211502.005 1315283.208 1366308.266 870262.0704 5476051.394 4181438.292 3530800.496 0 6539837.03 5203114.797 2649865.167 2917189.007 1782204.167 1793027.962 4202999.924 1964827.568 2802925.002 2053589.173 0 0 0 0 0 0 0 0 0 0 1091278.164 4578528.857 0 7585964.824 1597285.945 3968097.203 0 0 7407501.671 0 0 4275063.812 0 0 0 2654967.317 2213139.947 0 0 2136274.837 0 0 1068356.952 1724723.408 0 5868631.115 0 3353166.357 4608464.591 1558191.087 1455619.833 0 4771621.502 2043364.269 3238557.856 0 0 0 0 0 0 C10562;C17677 Eudesobovatol A;Eudesobovatol B M+H;M+H Multiple NA;NA 505.3348 27 3;3 505.3553_28.5 0 123173976.8 294618421.3 357002695.2 87673307.34 0 83793245.83 87469992.98 85527977.26 88167552.94 93297052.01 92824180.23 92984138.06 93508826.15 94644541.65 86914364.09 89216311.31 88696536.38 90704123.97 87561497.15 88407206.85 91787588.42 80081085.19 90316776.68 0 0 86818424.73 106281458 84462384.49 146432543.7 95520406.55 88087040.75 0 88875625.65 93471041.25 128474653.2 91100035.28 0 86775730.49 86395566.7 93700493.86 88979668.85 88266764.34 88065086.01 0 0 203507194.5 203472595.2 103043812.1 99261995.18 208786874.5 188446899.9 0 0 103290788.8 99611320.77 0 98229009.04 108253610.5 101325905.7 109110944.5 111397772.7 113857296.7 103652797.8 105641670.2 120730940.1 107689030.7 104099676.6 106978188.7 98863525.87 125107480.6 114974076.2 0 0 104851933.1 114239523.2 112853428.1 99748736.91 108496086.7 98493378.01 101005707.3 100168183.1 117718346.9 107270910.1 111094592 109818459.1 115644319 104373979.4 105261346.9 101678176.1 101796238.5 105111241.5 0 0 166888853.6 164697967 111683470.2 109997558.3 157611888.8 155588722.6 0 0 106139660.1 109094927.1 101055036.5 98414179.58 113250174.2 123923758.7 133116056.4 111751306.2 107247500 102419774.8 117646385.4 106703602 106914245.4 105884414.1 110340633.1 115305969.7 109404044.1 113225755.3 0 0 105732434 109475984.6 110984232.4 106320154.5 104464900.8 108914130.2 104574712.5 105224963.6 107023202.6 108045402.1 114729614 110430192.2 103195865.7 98079382.35 107115206.6 100787293.6 110676806.7 107453945.3 0 0 152196657.2 152366855.4 110183362.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2208618530 2298031437 4208636327 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C11788 17-Methylmorphinan;N-Methyl morphinan 2M+Na Unique NA 505.3553 28.5 4 505.6618_78.5 1116826.532 0 0 0 1258120.649 1299338.732 0 265898.0182 858438.5889 1537332.498 1603998.459 2724285.592 2246911.174 1072213.744 910128.7335 1393344.752 920262.2787 0 855251.4978 1577638.647 1530781.997 1768451.367 1322533.779 690498.6195 947002.3965 1282938.818 1144713.102 0 2565060.796 0 1937358.417 897144.3236 1784763.885 2410663.769 811290.1731 1496297.984 1016624.938 2051423.533 1145707.279 1032793.576 2747188.301 2566913.667 1256316.246 3071922.771 1373041.024 1318447.158 0 0 0 0 0 0 0 0 670548.8389 0 1094365.187 0 0 1765981.634 505926.3627 948031.8899 1624248.586 1716458.433 1458981.7 824696.8941 709243.231 1891080.298 1408963.053 2190080.647 717290.4479 0 0 584970.8615 1920962.236 1423833.402 765537.7032 601129.6626 0 1612906.676 1586537.729 575598.595 1690544.838 3583299.086 947909.04 4425146.805 1496906.626 846222.8359 508531.037 1942008.181 0 1279237.29 624071.3202 602334.0693 2114523.76 0 0 0 0 0 150984.4863 0 1396096.155 2017363.969 2507110.661 450363.5615 1350765.576 258273.9126 982723.182 498187.857 1945983 858455.571 1632021.828 1457526.101 1093963.826 1050664.759 1429193.522 1025472.404 1113130.276 1667533.166 0 627162.4208 1588865.821 1251877.199 3434722.365 1683561.325 1344131.668 913915.5146 3927191.701 2337575.301 1138959.954 1646560.427 2386857.098 606078.0372 4006140.977 703216.9942 1068266.574 1166739.304 1170853.881 592927.1816 1035813.297 623461.5577 0 0 0 0 0 0 0 0 491377.8893 2753602.847 383296.7058 755692.8289 1283681.598 1304665.557 1593569.529 0 1120308.315 1639145.35 1130468.842 3582047.026 1202074.14 1470850.807 1333473.317 1494783.869 773005.6204 0 0 1509003.201 1571427.752 0 0 2042704.215 2421667.112 2944550.498 1553697.178 1313784.599 3110359.856 1512406.884 2322849.61 885418.0446 1291196.876 1308821.306 2041751.749 375783.1269 444604.6224 0 0 0 1010063.917 - - - - - 505.6618 78.5 4 505.6881_26.6 0 0 0 0 0 0 0 1227290.917 0 841506.5633 1778888.269 286132.3783 2087541.412 1323014.147 0 0 0 0 860794.9128 0 933983.7867 1268776 0 0 0 0 0 0 0 8380492.5 0 1202699.264 1006631.636 0 0 9697426.309 0 0 0 769142.1793 1115580.742 0 1632706.343 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309150.65 0 5420050.93 0 0 2913616.113 0 3999036.734 0 1280612.684 3052349.126 0 0 1766268.449 0 0 0 347355.5609 2051981.818 2570713.895 0 0 0 0 0 3156036.571 5510996.432 0 0 0 0 0 1890843.066 1543766.119 0 0 0 0 0 0 0 0 0 0 0 0 2046121.085 0 2120853.735 3409183.751 365785.6963 4124180.704 575648.0206 0 0 0 2413058.19 0 0 0 4122552.315 1601709.358 0 0 0 0 0 0 0 0 0 0 0 0 2445074.188 0 3952394.439 0 0 0 0 0 2474499.156 0 0 0 0 0 0 0 0 0 0 821432.8481 0 691468.4088 778208.9547 1558835.938 1003062.029 7978008.18 7952796.421 1623731.009 0 0 0 0 0 2305800.303 0 1704005.161 0 0 0 0 0 618208.3492 0 1938765.549 0 0 2443358.792 0 0 1215514.222 0 0 1248322.367 0 0 0 0 0 0 0 - - - - - 505.6881 26.6 4 505.6958_25 0 0 0 0 0 0 0 1192446.746 0 0 0 1342023.227 0 1552369.785 1260419.04 0 1490664.964 1023337.542 1575287.399 0 0 0 0 0 0 0 0 0 0 0 1192291.767 0 0 0 0 0 0 0 433590.4922 0 561480.5565 0 0 1533015.28 0 0 0 0 0 0 0 0 0 0 1359126.822 748274.5237 0 1454257.678 2048195.519 0 0 807596.3338 0 0 0 2971264.893 723385.4207 644268.5014 2661526.128 0 2085137.168 1071614.122 0 0 1448008.153 0 1339386.774 0 2140682.316 0 1261604.474 654694.7737 2212651.821 1977901.712 1244994.075 0 1719552.394 675662.3265 868685.9234 677849.7352 914403.705 1290067.097 0 0 0 0 0 0 0 0 0 0 1203207.43 935019.2233 0 488975.2245 0 2129299.473 2733270.809 1032561.954 0 685264.1138 901716.6129 1171263.187 0 0 1539166.742 0 0 0 0 0 1449052.45 0 0 1553576.751 0 0 0 0 0 0 1536972.33 2052868.481 1222340.131 1456210.936 1094880.544 258935.026 1067806.056 1037554.598 0 0 0 0 0 0 0 0 0 0 1543574.086 724911.8213 726416.7472 632536.0499 2408532.173 0 0 0 0 0 0 0 0 0 856298.3016 2181053.343 2347660.212 0 0 1268801.402 0 0 958995.7767 0 1821328.054 0 0 2586725.172 1458442.336 1277630.001 479468.4474 1988054.4 0 0 0 0 0 0 0 0 0 - - - - - 505.6958 25 4 505.8632_26.2 0 0 0 0 0 0 6973843.658 13154522.26 12672653.66 11213645.52 11797611.68 16707463.92 24498830.2 16837315.34 17366437.41 15175794.79 13471637.74 14015345.56 23556070.53 16182935.19 13275314.72 12954812.63 0 21182141.5 0 0 10627116.28 28874513.31 7744230.133 0 22899607.73 10995524.17 0 15615317.27 15298487.04 0 13368653.97 10614621.4 9892497.187 16368997.67 15930486.72 11994114.82 10636619.71 10615523.7 0 0 0 0 0 0 0 0 0 0 24272761.82 12436234.67 0 12472283.33 17449614 13602709.92 15152663.6 12748312.08 17246523.68 7201214.36 11314767.78 21951878.78 14915081.46 11499991.06 17624990.02 7957864.119 32986727.55 18693987 0 0 11266527.11 18210660.64 16002393.06 10430550.29 12452019.6 10545258.85 16633201.25 10785710.6 20938169.38 15111607.92 17389985.28 14409150.43 13053315.12 10899990.15 11117942.36 10416241.97 10036740.28 13820183.31 0 0 0 0 0 0 0 0 0 0 15148510.38 18230287.12 10228764.65 8984902.889 19279495.29 28259155.06 30136716.75 16675880.24 9640562.109 7827435.875 11717333.46 16211670.61 15478142.41 12562752.01 11276228.2 14615423.11 16319289.42 15774478.97 0 0 14990332.72 14227903.46 17066960.08 12274387.71 11912140.05 13118650.8 14461752.72 14017474.61 12267372.22 13307702.24 20571334.98 24355888.68 11152059.1 9654999.484 12023352.28 11236768.77 16783389.66 18346687.5 0 0 0 0 0 0 0 0 0 0 14625688.34 10588314.39 8981414.902 10118776.15 12790255.65 6740381.512 0 0 16186298.46 11911460.49 12511814.99 9665343.978 0 10675190.84 22587192.15 16538057.67 12779704.89 0 0 13583987.12 13806959.98 24467489.69 13934431.2 15288105.13 15158768.2 21017240.21 14017040.73 30385628.88 16111896.22 18160250.21 15546525.03 21813804.28 13724617.39 12378155.79 8471974.16 0 0 0 0 0 0 - - - - - 505.8632 26.2 4 505.949_69 0 0 0 0 1154029.3 2459378.514 0 1623387.604 1064223.264 350675.5613 0 0 828354.2739 0 6282394.233 1092243.446 2794036.307 0 0 1447910.763 841773.92 2662188.285 0 0 607515.1893 486965.5064 0 838884.9865 421039.3799 0 0 0 888749.8402 0 0 0 1643712.315 0 0 1222646.189 0 1193464.316 341362.9972 327028.8042 595847.5165 314490.8393 0 0 2982166.794 0 0 0 0 0 0 0 1434096.648 0 0 0 0 2703608.351 0 0 837705.7527 0 0 0 0 2490471.47 0 0 0 0 0 687692.1816 0 0 0 2352518.513 0 0 904241.8764 971773.951 1450238.418 0 0 0 0 0 0 0 448359.8451 432824.4078 0 0 0 0 0 1388870.495 0 0 907801.7618 349342.3255 0 0 0 0 0 967913.3686 0 0 4539274.317 251261.8105 0 0 0 0 1336320.709 0 0 0 2034539.087 0 0 0 0 0 1491124.494 1559764.15 1160349.75 659887.599 181514.2481 0 1462101.74 0 0 3158496.874 0 0 2550604.291 0 0 0 0 0 0 0 0 0 2003140.019 0 0 0 2953906.428 0 0 0 0 0 724741.2285 507204.9319 0 0 0 0 3781718.311 0 0 0 0 0 0 0 367442.2757 2350699.676 0 2233982.973 0 0 1313937.703 1247112.142 0 588221.8141 842826.108 445541.4482 0 0 0 0 2939334.666 - - - - - 505.949 69 4 506.0474_60.6 2908976.239 3707712.294 3873999.028 2738668.637 3844487.26 2772086.271 3223106.17 2798156.751 0 7848987.934 0 3318289.153 2584942.022 4485182.128 2414984.211 4268260.343 0 3695650.015 0 3406621.3 3071341.238 2879272.401 2778628.837 0 2795415.265 3783151.596 2274854.373 4177827.379 3468377.518 0 4562329.845 4009478.524 0 3241141.653 5333887.89 0 3497620.91 0 0 2920706.118 3265573.176 4512228.504 2904996.785 3181811.586 6711052.147 2587793.076 0 0 3059858.974 0 0 0 3208785.346 2922922.769 3954831.438 3556670.275 3192278.983 3087021.7 2565686.979 3741244.865 0 0 4939746.984 2463861.995 2778340.097 0 4729915.458 2851320.566 4778953.769 3098543.939 2865230.397 4498592.068 2364525.044 2354867.355 3591963.864 3553010.756 3044360.719 3608365.855 4120838.948 2787069.638 3506526.129 3687285.525 8286218.686 3545456.24 3991469.877 5848264.898 3115729.018 2458601.312 3611459.681 4579641.052 4217822.705 3813495.121 3044988.132 3840238.823 0 0 0 0 0 0 2470238.604 1747060.443 2172228.837 1513042.001 2398616.361 2618255.073 5122563.079 2869236.295 3880488.473 0 0 3674751.1 4414087.205 5031388.262 0 4163535.367 4013533.252 3963266.688 3494305.694 0 1597020.471 1689080.506 2777706.768 0 2353410.109 5862892.267 3245183.584 1545990.038 4409448.499 5690163.863 5200978.733 3744169.375 4008770.087 4624946.342 6581443.649 4626574.168 3851068.083 5558546.478 4547563.702 3603329.806 2701590.243 2603420.029 0 0 0 0 0 0 2009539.089 1888803.822 3305312.238 2943872.666 2276332.985 2543130.992 4301018.507 4007068.302 3117761.138 5806414.786 3580341.037 4031885.23 4295679.982 4227504.545 3124634.381 0 3209338.405 4067551.856 3553630.324 1596393.473 2144301.19 2737482.577 4244398.981 0 0 5801122.712 4457659.231 5499973.492 3555062.07 3415077.159 5165312.459 5737684.614 5818303.662 4118470.296 3675565.906 4091609.955 3679668.764 2853637.326 2600593.616 0 0 0 2531709.5 C13050;C15635 Cyclic ADP-ribose;cADPR;GW 4064;GW-4064 M+H-2H2O;M+H-2H2O Multiple NA;NA 506.0474 60.6 4;4 506.0568_60.6 3930392.752 2155883.603 1926642.501 1644614.62 6139676.13 5291652.355 4773641.123 4732130.971 4814475.345 7211502.841 8593165.259 5228355.926 6128895.354 6825365.754 4475089.566 4869905.65 7301943.08 4699331.167 4709382.339 5894366.319 6188339.357 5578488.12 5954096.745 6052048.715 6392462.811 6556283.508 4715550.486 5151683.599 5554423.744 7493936.782 6237639.889 5378865.434 5099499.014 4713031.109 6356243.977 10067102.33 5854938.133 5168339.327 4660094.097 5464552.34 6622763.958 4327387.113 6623898.869 6023851.508 6359575.223 7028650.252 3385048.726 1751570.886 1033745.099 0 0 0 3400763.037 4188444.007 4292495.815 5248791.924 5687496.846 4921264.19 4931337.347 6063355.929 6966401.865 4182659.495 5648875.907 4275625.788 6926838.433 6648543.362 5066261.939 7042439.832 5477795.571 6931859.049 4566108.957 4695253.665 3817008.673 3950150.995 6305618.332 7191571.688 4184775.825 6121745.629 5713309.223 5546012.741 7210943.926 6277591.998 9477571.213 5915501.551 5673184.089 5044479.102 6609911.781 5381628.411 6353912.666 7123496.563 5515012.256 6190281.59 6478177.415 5486937.339 0 0 0 0 410882.2287 620651.2503 3633194.03 3710735.048 6140598.727 4873985.787 4372810.76 5464466.903 6145308.207 5377343.543 8449413.313 0 1899419.913 6281953.988 5742651.154 6613128.792 6328436.742 5006086.206 5118789.162 6649052.208 6232899.321 5793745.359 3843436.497 3841879.765 7676554.123 6236914.514 5232687.938 5462476.93 6071581.182 6289307.708 6902532.158 5605562.586 5628920.168 5302818.325 7066685.458 5403216.127 9292893.04 6749805.047 7010180.142 6081811.551 7491902.267 4624515.155 5160638.805 5389124.769 367718.7265 1908433.536 0 0 604408.4253 582163.5078 3650625.773 3589601.445 6116857.732 5023704.82 4964497.928 5470049.723 6838823.526 5607773.946 6982121.244 4688865.321 5483723.328 5827658.428 6593883.765 8149589.858 7405461.158 7742202.301 5041587.012 5476615.411 6074948.7 3878485.883 3512744.116 6204529.61 5816795.916 5913874.965 5572418.521 6510499.923 7200515.604 6976593.149 6809891.734 5429522.074 6803664.892 6953510.542 6492370.963 6478359.06 6469555.26 6117645.264 6268804.014 5112211.825 5605007.885 1477047.491 560918.1069 0 3956728.989 C03928;C18481 3-Phosphoglycerol-glutathione;Penoxsulam M+2Na-H;M+Na Multiple NA;NA 506.0568 60.6 4;4 506.1626_78.2 3129227.611 0 0 0 5620964.702 5383724.608 1260078.994 2833201.53 4986234.958 7047409.766 7638722.356 9015270.277 7354878.166 4547480.679 3688836.753 10013451.61 6173822.119 1055731.543 4317451.74 4893674.238 6090382.058 9066408.791 4471650.973 5700151.536 5877092.537 6017500.476 5716007.813 5491359.664 9596491.523 5233122.724 6977148.543 4842300.406 7243991.385 9125773.616 6568958.943 4202747.001 8440740.176 9648194.869 4760525.778 6536990.763 8941896.348 10935306.33 7589688.395 9641347.546 5958463.764 5927278.225 0 0 0 1041604.675 1169640.734 1271754.006 1554174.656 1439908.986 4840845.481 2297956.345 4857148.496 3589472.883 3629318.565 8477073.607 4549911.122 5903257.194 10268820.67 6798599.338 6868551.388 4117219.562 2888583.019 8640390.9 7299871.588 9368212.711 5910851.897 4248173.88 1516049.429 1524406.661 7893733.05 7920547.837 5576973.291 5287755.018 4341710.296 7389191.063 7617208.889 4962095.434 8080540.586 13599897.65 6023853.835 14983018.07 7088871.251 5261594.734 4794996.874 8755837.298 3648676.063 6751807.103 4686212.273 4722728.645 1254215.456 1285530.749 1156596.336 1085169.66 1415528.683 1336673.212 1504966.328 1448018.039 6371899.377 3490083.104 8315030.513 4162681.109 7548743.745 3992793.674 5045766.465 4609398.722 9888261.59 4145830.008 6939384.266 6139285.446 5121615.18 5010194.418 4909545.216 6100679.331 6416434.666 6473070.214 1369644.585 1387571.372 7697064.652 6986193.381 11160526.2 6866961.897 6986079.63 5410649.161 14028056.63 11922844.88 6664840.821 6784036.289 9315484.113 3937302.242 13604222.54 4340824.369 4829804.646 6523926.355 5972636.171 4369329.728 3412442.581 3365987.625 1322111.543 1304005.576 1330376.371 1218149.667 1462754.883 1485379.461 1335529.676 1336229.925 4041899.07 2788418.36 3237782.611 2751608.032 6102775.292 6434617.383 4215487.156 4155584.696 5743748.663 7899384.334 7466080.99 11199480.73 6008567.143 6694275.779 6927882.519 6848176.561 4502725.332 1281572.22 1251840.088 7430214.421 7398102.495 8429950.838 2867828.273 6581953.875 10751391.51 12766447.81 7206719.566 5625132.558 13584909.01 6469227.151 9398640.842 7505346.824 6960094.878 6749274.336 9916457.94 3548865.392 3531870.923 1452715 1201108.226 1948314.813 5699466.133 C10737;C16422 Phrymarolin I;Hesperetin 7-O-glucoside M+NH4;M+ACN+H Multiple NA;NA 506.1626 78.2 4;4 506.2646_42.9 5041356.038 5800524.751 5097312.485 3955234.012 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1923294.122 0 0 0 0 0 0 0 7636218.234 6774396.82 15725485.58 7488561.334 8174953.654 6285051.942 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 577506.7556 10421383.09 10036967.12 14382457.19 12476354.28 8974633.939 8531411.41 0 0 0 0 0 921792.2899 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 624255.884 0 0 0 0 0 0 0 0 0 1049519.13 0 0 0 0 0 10260469.54 9391778.992 15997303.03 12196330.42 10696299.22 9229765.627 0 0 0 0 0 0 1354908.783 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1041715.974 0 0 9459528.253 8937422.897 15860940.46 9063336.562 C11309 Calcimycin;Ionophore A23187 M+H-H2O Unique NA 506.2646 42.9 4 506.3479_63.1 76488472.91 76413512.53 92387263.49 101753221.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96278672.89 0 0 0 0 0 0 0 0 0 0 87731244.87 92511210.07 75727879.1 91487027.42 96408445.01 99090321.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 91684726.1 0 0 0 0 0 0 0 96339472.27 110595739.8 91117153.28 74684499 79681522.77 83626607.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 81901792.57 81756581.39 74197897.03 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 721861239.2 754656878.5 1397911258 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C15684 Mycinamicin VIII M+H Unique NA 506.3479 63.1 3 506.3631_27.9 8873648.03 15163868.47 13970028.12 14473218.29 0 0 3598823.458 6645540.036 7377915.915 6172955.307 4932242.875 7953074.286 12800170.06 12523513.67 8409487.217 7477962.616 6957628.939 7856904.254 10529234.49 10289558.59 6682444.391 7902857.115 1721038.184 8845107.575 0 0 5507310.572 13939953.98 4363888.226 36620217.85 12878279.45 5313308.744 2060025.784 6918855.75 9052420.92 31009018.1 7658101.343 5228797.56 5254090.613 8422979.824 7546304.86 5987931.317 6391083.367 6530553.569 0 0 15026953.27 14655457.35 16677764.37 22279693.67 23578177.99 23590418.58 0 0 15392201.69 4520010.953 0 6775766.106 10375649.7 6733257.116 8605498.428 5513060.837 8957531.111 2502052.942 6355866.287 11839283.1 6783163.273 4494892.968 6722036.394 2775772.042 19985044.43 9486326.427 0 0 6826749.183 9722025.151 9289946.141 3773411.604 5625728.27 5746885.004 8803204.488 6197160.806 13179200.58 7082601.846 9617178.155 8237065.811 6382775.154 3848422.706 6367077.228 5081596.356 5328633.709 5989438.632 0 0 22775107.19 22111389.91 21211070.86 18749485.94 19007634.89 19585703.95 0 0 9696345.24 10377099.58 3295367.724 3294839.545 12646982.35 21767288.33 23709053.47 11192060.8 5298897.46 2113237.727 7974359.642 8520509.766 9598211.023 3782551.877 3205860.021 14099913.08 9605660.488 4753614.289 0 0 6372413.919 7329612.846 9838891.845 3846951.99 5729451.816 5024564.987 10411923.5 5134948.281 4982727.17 7624056.127 14609273.55 17183793.33 4228421.014 3265661.876 5459586.752 5539697.78 8294396.269 8981721.169 0 0 17433430.48 17587202.07 20991573.03 13396371.17 11785484.94 8541916.353 0 0 9069006.552 6095090.986 5338800.435 5480083.195 8651779.388 4717589.425 32731908.84 36273645.02 10025680.41 4925198.526 7991581.663 6587795.412 0 0 0 7170383.582 10314370.16 0 1729216.668 8771279.022 6829569.871 11138947.34 6986733.219 7102514.081 7295262.109 11474610.98 6435856.792 16131364.17 7347711.854 9808010.954 8271087.873 11289198.58 7056831.079 6815443.684 3984273.517 0 0 13059165.13 13189437.33 11756830.47 11954083.37 C14607;C15808 Testosterone decanoate;17beta-Hydroxyandrost-4-en-3-one decanoate;4alpha-Methylzymosterol-4-carboxylate;4alpha-Carboxy-4beta-methyl-5alpha-cholesta-824-dien-3beta-ol M+ACN+Na;M+ACN+Na Multiple NA;InChIKey=MYWAIWDQTCHPTH-YCIQJMEESA-N 506.3631 27.9 4;4 506.3793_25.9 0 0 0 0 0 0 4006326.302 6446937.723 7873401.377 6976961.857 5531232.262 8492012.205 13702186.54 7212840.301 7941817.386 7661545.771 6996308.654 7798218.76 11140193.48 7671378.582 6438029.39 9040088.291 0 9832785.801 0 0 6584559.14 13905008.89 4781935.234 0 9336383.178 6236784.69 0 6287331.535 4649988.295 0 8206293.735 6474966.762 5681518.173 8605330.471 7018317.182 6379868.291 6209713.277 6427938.492 0 0 0 0 0 0 0 0 0 0 11512352.82 6212830.838 0 5710062.078 8174787.173 6685601.091 6879081.33 6885242.916 8937125.259 4497619.726 6505175.292 10923086.6 8874885.347 5914174.381 8282957.586 4920488.36 14485614.35 8641031.384 0 0 6323214.694 8677424.368 9259907.689 6271398.305 7182964.669 6128709.815 7744032.267 6865941.667 11455656.72 7648219.979 9704674.911 7767669.287 6773578.359 5455887.723 6790653.598 5622398.996 6105357.918 8182199.22 0 0 0 0 0 0 0 0 0 0 7743113.426 9386723.399 5264760.073 3910512.005 9932491.488 12288041.32 17336476.16 8158713.926 6022176.312 5620831.791 7835404.163 7006527.447 8723344.56 7415691.02 4888451.047 8420081.404 8266096.109 6815441.901 0 0 7611393.555 7856113.319 6926239.534 6787072.51 5862351.027 6921668.227 8316467.254 5702675.052 6125452.903 6641789.561 11539607.35 11867079.73 6528202.542 5994829.41 6329549.352 6681229.733 8067951.864 8887687.192 0 0 0 0 0 0 0 0 0 0 7938644.846 5896137.846 5061674.479 5693585.513 8751976.592 4632206.511 0 0 8649199.892 6071966.529 7406029.679 6423435.979 0 0 0 7572123.997 10080865.96 0 0 7851261.112 6035173.127 12417247.72 7363222.627 8637856.006 6961135.88 9136835.575 7287203.846 15397288.88 8531949.45 8856775.163 8244276.12 11220935.32 5974065.58 5666657.934 3697493.081 0 0 0 0 0 0 C08617;C15794;C17538;C17733;C17735;C17841;C17890 Asiatic acid;Castasterone;Cimigenol;7-Oxateasterone;(22R23R24S)-3beta2223-Trihydroxy-7-oxa-5alpha-ergostane-6-one;7-Oxatyphasterol;(22R23R24S)-3alpha2223-Trihydroxy-7-oxa-5alpha-ergostane-6-one;Dahurinol;Euscaphic acid M+NH4;M+ACN+H;M+NH4;M+ACN+H;M+ACN+H;M+NH4;M+NH4 Multiple NA;NA;NA;NA;NA;NA;NA 506.3793 25.9 4;4;4;4;4;4;4 506.6214_54 0 11836446.2 4880356.861 4219949.593 445678.879 1388050.034 1607691.292 1761171.213 730407.751 862778.8997 2636052.438 2543982.502 852637.7848 724767.6493 2315522.406 883605.063 1317962.103 686908.1647 1212753.718 684131.2331 1093082.823 3126763.256 2158828.456 2478629.444 2646903.647 621634.2045 1619150.976 1290127.009 1232346.041 2792812.715 1243398.564 930258.668 1401309.601 661916.3292 1611483.86 1195077.866 498224.5721 1291681.36 2706278.241 1464997.763 1036363.768 2511389.602 1628729.618 1300195.069 1930382.503 973203.1976 5575288.329 4906968.962 11017363.01 9939945.489 7098587.209 5596597.813 1093100.466 1896112.391 1522354.289 246561.0684 1179293.121 1583114.575 2624409.272 1474204.239 1253776.93 3398067.522 1810961.13 736328.3878 0 1232034.425 1498624.643 3512908.167 936717.3857 988778.4418 1561820.454 414274.1907 208005.9652 677676.5343 1269293.988 1604316.624 0 1404944.635 900257.2619 1844722.544 722206.5118 1406147.892 885864.0013 1311294.056 2615513.072 345664.5637 1514953.122 1492036.999 1618340.33 1909257.829 890148.5557 1081270.959 1857064.759 505925.2269 6190044.747 4613961.066 9098593.299 8895603.681 8049982.55 5506117.756 0 462627.748 1527583.888 1172915.603 544601.4208 1014968.782 842795.7808 1103448.808 590787.9928 1186039.136 947680.5462 752455.0098 1734534.487 788901.0254 2233326.395 0 792982.1581 1868887.152 2397666.588 2616457.82 428599.6223 0 375070.9787 2091665.509 3398247.215 572481.7581 2628998.764 2398395.577 4378130.022 1906845.266 1712878.481 726765.5214 1416087.981 1099627.706 1644942.111 1130264.231 503740.0714 1982886.548 2940548.226 1047634.662 1038693.6 647132.9802 5566317.481 6749730.395 8357435.786 8362393.441 0 6373958.924 516855.5989 648084.9412 1233734.861 991538.9468 883773.2197 640373.1555 538984.6117 848224.2264 892807.4283 1145357.773 571797.34 805873.5303 2119431.267 997387.1317 5384346.961 5376427.391 6985621.043 869601.3423 2476217.942 611956.0306 567918.7024 1480862.42 805771.1057 1496662.527 334441.2121 1693259.503 829776.9259 2498728.626 1580108.997 0 3186638.14 1326084.647 2067702.109 1398964.647 806913.6251 1027204.452 1570321.717 901754.7667 0 4382332.22 7035552.779 10211596.43 1121762.385 - - - - - 506.6214 54 4 506.6258_56.6 7408120.148 23900490.15 24454348.26 27810394.21 13526214.8 15727837.98 9719839.303 13392760.87 12032299.78 15487440.76 13624366.17 14529702.97 12695820.96 11801318.52 14839247.19 17220834.94 15170145.57 12656850.97 14560838.02 11598985.22 13059649.18 15717936.87 10611802.7 13249121.14 14940415.57 15920154.2 10584187.14 11896866.06 14834518.29 13994770.34 12492069.53 13867531.16 10311896.49 14601775.81 14857191.96 10324385.43 8842371.299 14086943.94 12316146.39 13461919.86 14665367.81 16988038.88 17524657.82 14574407.36 14380619.41 15255074.41 26265254.58 30296333.15 38534795.7 35396372.13 25565867.53 25783542.96 10433717.03 8664379.298 12915591.74 15337210.75 14284759.92 14077115.84 14078130.37 9369537.381 16417152.13 15124043 18543745.67 15730696.38 12864752.03 13988722.1 11808998.68 14111612.77 14510387.25 14338343.38 14186122.28 16433292.58 11011314.61 8104633.131 13303824.67 16368350.62 16853921.07 11703520.09 11592562.74 14219986.32 13438571.24 11799116.33 9821231.746 13767540.37 13704537.63 16650105.4 15983682.05 13404300.37 13092137.08 12500156.77 13774584.38 14574096.65 12917907.11 11385728.68 26090984.56 23576153.7 34311420.92 29891456.1 28254477.05 30699972.06 12053453.66 8386290.039 16583122.95 15997303.6 15699329.71 13961260.13 14630731.01 22261662.7 16262517.76 8051650.245 11358640.14 10074739.09 16163084.33 11194838.59 11042914.59 16527568.17 9678293.988 13498700.7 15219470.75 13907215 12968075.29 11929443.45 12023595.12 13361930.4 15567886.47 17056982.46 16882860.09 15595666.58 17689087.49 13135384.5 12997608.86 13605539.63 15965784.7 10270927.22 16462743.58 9520675.934 9866270.539 14069471.76 15816640.52 17280724.27 9459593.029 7760843.098 19351427.3 24739298.66 19561036.68 16388056.37 15997166.55 15208897.07 7541284.664 10209569.97 9597023.183 12619650.3 11576750.21 13626772.45 12745753.54 12400088.58 13024303.1 18560132.45 10752538.75 9919589.03 17206768.46 15826536.61 10832898.97 17118253.08 11868813.58 16118370.63 10257334.79 7665883.912 7888329.23 13424648.38 18326861.39 15198416.91 13707926.84 11109412.74 19767948.54 22848901.87 16518876.07 17406506.89 14474757.08 16239750.81 14645186.05 16558205.45 17914174.71 18451447.04 11649123.58 15894277.49 15555042.51 25883919.76 28902462.88 29352199.03 10066137.92 - - - - - 506.6258 56.6 4 506.6729_55.3 0 0 0 2196018.864 0 0 2076617.79 0 0 0 0 792923.1232 0 0 0 0 0 1065582.747 0 0 0 0 560367.1759 0 556614.5332 0 0 1024857.528 0 0 0 0 0 0 0 0 0 0 0 0 0 0 575561.953 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1024735.923 705011.6616 0 0 0 0 0 0 0 0 0 0 0 1209546.696 1627524.654 0 1438124.049 0 0 1981467.752 939192.9314 0 0 0 424107.7411 0 0 0 0 0 0 0 0 0 0 0 0 1040067.715 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 595005.8594 0 0 0 0 0 0 0 0 0 0 0 0 1958848.532 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 981890.6812 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2057458.644 839634.8055 0 0 0 0 - - - - - 506.6729 55.3 4 506.7145_55.6 8618950.19 11296423.04 9200303.92 8555553.337 12343201.41 11717613.98 14348343.52 15034220.65 13955329.07 14739982.1 14328869.47 14322351.32 12419774.21 14730981.04 15400576.29 13839809.09 14115499.23 15034197.63 16313238.08 14850946 12841784.9 14742885.47 12794262.66 14573759.67 12358889.42 12219478.64 14179764.64 13419187.17 14896830.27 12604587.4 15741919.08 14477542.18 14094213.5 15879368.39 15832941.82 12031559.83 13845993.32 15125752.86 15654810.06 15933950.18 15230740 14261815.48 14001551.86 16157522.1 12698162.4 14067907.94 9649833.69 9702206.645 10368816.27 8712203.915 8488704.112 8340856.632 13723240.28 13134748.78 15620495.13 14967305.93 13902881.29 15146237.33 15374572.61 14854841.89 15881500.65 15923866.83 15946180.23 20121459.25 14257450.89 14745820.03 13379742.75 14334273.19 14546859.29 14153217.34 14211905.83 15451637.29 12185454.53 12449239.46 13824140.97 13965247.14 14928857.61 13548105.87 14576918.45 14614871.42 14026125.99 14542346.76 13946861.27 13155520.22 14800718.4 14067121.04 14491697.93 14803526.55 13866335.68 14244147.86 14229201.04 13983294.76 13115476.52 12576305.2 8239328.477 7479527.029 9979182.643 8300019.638 8370572.528 7913214.431 11994290.79 11974258.5 15597462.32 16367102.8 15105849.08 14676359.82 15359973.54 17436817.94 16158832.62 10473537.57 14341585.4 13818330.15 15113256.87 14549221.96 14930523.42 14019896.34 16081894.84 14972222.31 15020238.74 15798848.68 11593597.36 12276558.77 15464128.91 16102561.81 12887326.99 13135059.51 16169473.75 14323322.11 15023881.81 12767897.68 14472165 14731200.13 14615958.65 15075754.63 13952947.38 14946140.1 13146105.43 15615872.65 13682534.18 14941439.23 12532322.82 12674518.49 7614835.786 8009153.498 8264543.444 9559033.679 8705624.2 8874352.482 12665636.61 12736114.51 15270039.34 16004643.04 14092251.81 15342442.15 14254361.87 15445197.98 18790769.24 7115430.835 14475070.5 14372143.08 13896902.14 14852178.48 12975065.41 13925528.36 13497177.49 14063985.81 15245638.67 12306592.11 12124461.1 15597389.22 16286706.17 15099745.23 14105543.19 13341683.77 14427686.13 16037362.61 14691748.65 14776865.59 19134950.27 14177351.71 14448311.61 14294567.43 16057777.87 14753354.27 13320828 13320026.14 13175372.03 8562706.367 8750817.768 8679947.079 12460501.44 - - - - - 506.7145 55.6 4 506.7961_81.4 0 0 0 0 310743.7887 0 397614.6062 1008694.862 0 0 1931689.014 0 0 504175.9205 0 0 0 0 378382.579 329429.9681 258602.7614 0 0 348768.1225 0 0 0 0 0 0 0 0 0 526039.9036 0 0 0 0 0 0 0 0 361453.5132 0 0 0 0 0 0 1320777.871 0 0 0 0 533491.4124 324078.6683 0 0 0 314202.0218 0 550348.4064 0 1125410.495 2982252.519 0 511919.3782 0 386887.1034 467305.7017 0 0 0 0 662264.7884 516852.4818 294289.8209 0 0 1262723.14 0 251323.6054 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1306359.784 442026.3105 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 661945.5607 552347.6408 0 0 0 0 1914365.823 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401357.9077 0 - - - - - 506.7961 81.4 4 506.8425_64.5 2105213.025 6927144.222 3826717.135 4004400.136 868141.0161 1850988.494 2809543.104 0 0 1338860.69 158366.6246 1624838.726 1113247.553 2846723.518 0 1547618.814 0 2158979.821 0 1910955.348 2458653.672 2005407.752 0 0 1996941.405 0 1211309.248 0 2226063.848 4309644.548 1523396.346 2182940.775 638721.4643 260359.0831 1111846.489 0 0 0 1331476.625 0 0 1022321.226 936618.3558 0 809843.8586 0 5257532.02 5043837.423 4745107.265 6919546.276 6181591.882 5964990.409 1139713.108 1041057.589 0 833113.4205 2009740.637 405258.0829 3352312.161 0 1639460.4 2034149.671 3685532.095 1428561.428 600594.1486 0 0 930067.8434 1321949.88 1898812.344 612685.7555 0 753527.1934 655965.0538 0 0 1745293.271 0 2297450.711 1064524.641 2465666.619 1158718.184 0 647342.1954 0 0 0 2514103.217 0 0 2264787.105 264521.475 3045478.147 340558.5769 3933305.313 4374635.249 6433930.418 7277724.506 5521198.003 5037889.546 1043763.066 575567.5203 0 989944.6655 2098806.336 401831.6724 0 1894656.856 0 0 0 379320.3389 3788068.104 0 0 0 0 1762658.719 1957013.077 0 592697.1333 199971.3456 0 1212582.034 0 0 765428.813 762626.0244 0 0 0 1379523.913 0 0 0 0 1840441.927 1468630.005 2353340.288 558178.9985 481596.729 0 3700679.574 3105259.175 4653184.757 4126609.171 3108609.979 2680191.484 770534.1612 831415.561 0 1211473.138 1373862.692 1419020.747 2193877.055 1131749.213 0 0 0 0 2586532.91 0 0 0 0 0 0 1090776.722 1021359.898 0 0 1008362.27 0 1541467.599 0 0 1456829.018 1377940.389 0 0 0 0 1271828.255 0 0 1249785.938 859064.6479 2327728.869 3858646.561 4344253.65 1501902.494 - - - - - 506.8425 64.5 4 506.8529_38.6 3317889.047 0 0 0 1771423.191 1549025.134 2180433.449 2902705.417 5122705.18 3388581.101 4600066.842 4840867.163 7071547.776 2913856.545 4378432.844 3023830.241 0 3322717.097 4858051.524 3661856.654 4622628.885 4892881.743 1852498.035 7365767.43 2828435.183 3122796.888 6118670.076 7450897.035 1678367.762 33005716.68 6651867.924 3599894.441 1851713.377 2813174.253 4738139.65 32031375.3 3564910.24 2688133.905 3855983.832 7412641.155 3270940.469 4454208.236 4626676.105 3227515.368 2122663.659 2403639.914 0 0 0 0 0 0 0 0 12852879.58 3327648.303 0 7646587.328 11390892.42 5416564.348 5153395.822 9297627.147 5330629.102 2637506.648 2754019.016 11472148.98 8843919.53 5497481.766 8307942.946 4476464.24 15903463.55 13373027.49 0 0 0 8274755.358 6162466.064 6872432.52 10361433.03 3939371.764 12388353.36 10097016.83 5470242.239 7860122.148 5758025.875 8442609.96 6770603.093 3557318.002 7038100.688 0 12585004.08 9471771.282 0 0 0 0 0 0 0 0 0 0 3180239.262 11467025.63 11735881.62 3442793.427 9528933.609 10360216.23 12654452.23 899776.5105 12832684.55 2715567.226 8098269.557 8626113.673 8880196.484 16821769.94 7308394.392 13051933.78 5174571.446 4698001.496 0 0 5192775.496 9222639.684 4169407.65 0 4853128.76 13146642.58 8971545.155 0 3908336.842 7554623.004 11980311.68 8716866.182 710934.9432 0 7727432.641 9781356.775 8062984.76 2660831.128 0 0 0 0 0 0 0 0 1188063.431 825144.6002 8018244.091 4436480.786 3741126.212 3511317.674 5271237.649 2598996.047 25187199.57 36113319.09 5505318.563 2879493.164 3542387.074 4928465.736 0 8860202.143 7724136.496 4823318.137 9644509.216 927914.4689 968046.213 5108646.686 3972489.844 3892616.652 2793156.603 5099478.795 4965532.817 5418422.076 4048988.979 9071056.834 4520469.482 5779766.675 3523142.534 3881866.7 3943530.825 2777610.884 2318612.018 1365750.373 1321230.266 2630922.156 0 0 0 - - - - - 506.8529 38.6 4 506.8671_48.8 0 0 0 0 2965219.345 2315852.266 0 3873092.227 4120731.588 5833025.943 3503593.249 4127381.35 6934715.185 4528836.41 6629058.368 4934626.768 7068461.311 2294331.344 9590643.348 5778942.508 6591191.602 3084701.992 1406677.629 2354335.186 877619.7814 1771253.63 2057275.348 5786961.947 1440832.752 18723822.01 3558567.996 8962895.253 0 3543025.262 5648794.962 12878866.59 3812414.45 5652965.109 3677653.81 2898074.736 5092724.566 2194401.984 6835260.858 5608274.125 1879750.661 1781750.878 0 0 0 15588.55014 0 0 2813782.267 956029.4699 5267306.274 4132835.656 3607646.88 6074061.677 5305873.972 8206130.153 4915920.801 4656301.897 3078931.033 4570541.768 7282503.36 2534635.436 2305865.627 1610668.816 4433440.849 2028737.745 12472144.96 0 708377.1407 556205.6112 663133.4754 3691262.885 5935944.409 2054282.002 9295768.083 1058356.03 3601760.549 7025099.971 12025545.92 3213622.044 2932916.925 11814501.91 7514686.162 6003595.977 2371993.878 4473564.182 2461895.614 5021859.329 1582843.926 1779433.307 0 0 0 0 0 0 199177.7046 0 2294690.873 5722256.669 2810965.157 1872425.6 6790759.235 3519611.117 15456299.81 3976164.077 0 2896655.646 4670183.638 6799343.351 4460835.536 3725658.431 3153522.491 9574114.509 5962033.203 7739785.667 0 0 4186703.108 8033805.085 7553158.645 3167863.248 2088209.103 1322676.321 8576005.335 6923135.931 7045514.774 2816397.713 8540105.491 5523711.673 5218765.55 6043682.758 5830156.688 2721107.243 7960041.045 3391345.007 1700637.864 1775072.396 0 0 0 0 0 0 1140075.618 1192444.177 4346524.356 2203163.123 2338478.429 2523887.996 4513015.713 1377239.655 14882645.83 14261001.19 2963240.264 6543939.66 6520526.203 5742498.323 0 0 15467398.56 4411726.893 8477916.444 1472765.175 1148538.651 6438809.282 0 2570103.297 2590369.586 3570416.293 1708354.529 5064720.84 2175415.847 6194721.97 4438313.369 3382307.267 1989087.76 7693828.121 2890967.598 9344371.527 3550013.876 2858801.251 1590255.695 0 0 0 1760090.849 - - - - - 506.8671 48.8 4 506.8809_26.1 0 0 0 0 0 0 0 3844768.435 3828596.144 0 3423646.104 5781076.104 6810443.606 4763827.469 3923865.976 4156287.441 0 5328620.566 6193403.711 2850753.736 3541547.276 3688351.539 0 4251313.943 0 0 2654876.168 0 2502663.346 0 0 0 0 4017413.653 3674915.244 0 3537454.207 0 2744766.865 3919630.187 3759516.491 3617481.542 3127537.335 0 0 0 0 0 0 0 0 0 0 0 6226911.149 3828682.91 0 2988638.333 4376775.841 3354567.045 4260646.596 2902912.739 5414231.716 1521951.966 3643971.451 5713342.509 4241941.674 3224619.864 5605022.166 2658028.318 7780457.609 3934711.528 0 0 2059902.772 5524136.13 4927180.457 3557352.842 3651893.388 1633634.311 4633504.039 3066511.946 5720281.91 3652901.217 5368888.67 3487707.664 3485418.705 1718380.334 3542778.637 2500233.42 3485659.991 5003185.83 0 0 0 0 0 0 0 0 0 0 3070844.901 5039554.352 2211242.829 2367029.47 6596493.139 6846192.838 7719287.848 3914124.475 0 2595267.043 3870571.69 4088968.315 5445442.153 3928680.082 3109784.893 5672299.289 4048499.339 3264562.882 0 0 3786926.882 4029898.118 4789312.481 3074308.331 4012985.099 3945007.583 5100425.952 0 2734542.458 0 6012806.063 5868132.605 3422147.259 2834904.891 2914345.701 4016161.271 3493626.049 3636396.905 0 0 0 0 0 0 0 0 0 0 4266265.814 3101717.056 3700749.946 3373008.98 4839304.046 2176028.77 0 0 4993900.91 3306902.789 3857113.026 4209927.231 0 0 0 5056943.345 5571579.517 0 0 4151946.171 3075787.275 5974517.966 3517184.155 4511841.883 4016038.185 4938039.954 3768517.767 7819342.952 2106870.429 5139517.078 5310817.503 5666118.841 4355238.87 2831792.021 1731352.811 0 0 0 0 0 630765.95 - - - - - 506.8809 26.1 4 507.0378_191.4 0 0 0 0 1737062.446 1671258.98 0 0 0 0 0 0 0 0 0 1048153.231 0 0 0 0 0 1909115.428 0 0 2161451.651 2573603.004 0 0 0 0 0 0 0 0 928624.988 646389.9042 0 0 0 622783.027 0 0 2243275.991 1420212.229 3792179.795 4087337.384 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 453948.1673 0 0 0 0 0 0 675269.4428 0 488530.635 0 0 0 0 1832187.703 0 807979.0339 3196494.736 3641719.891 0 0 0 0 0 0 0 0 962221.4608 0 551210.0845 0 455703.0607 0 1595616.881 0 1140210.039 0 3618655.928 1750411.109 0 498760.3874 400968.4331 2013294.63 1853231.277 1370213.861 0 0 1530668.136 562857.5115 738947.8131 3017685.055 1051672.181 2019770.876 3598770.118 1580158.178 4750268.844 729856.316 1257867.317 0 2667351.515 1024424.15 937939.0592 1623169.2 3381689.768 3191163.946 5472244.586 4573947.659 0 0 0 0 0 0 0 0 1250791.947 0 0 0 1863005.057 2466420.992 1627099.781 2032745.097 0 894036.4282 3909457.318 4026360.867 2747011.375 1650836.442 965711.5428 2539061.178 904346.7825 0 0 3230902.846 3106095.37 2327655.893 0 3208158.098 5239417.532 2931790.545 4043441.918 1240928.707 2642899.617 3385533.403 4296757.086 1979534.54 911458.2086 2050566.192 2735144.699 2848902.267 2737841.114 0 0 0 0 C00035;C08069;C19273;C20176 GDP;Guanosine 5-diphosphate;Guanosine diphosphate;Econazole nitrate;N-4-(5-Nitro-2-furyl)-2-thiazolylacetamide;Furothiazole;8-Oxo-dGDP M+ACN+Na;M+ACN+Na;2M+H;M+ACN+Na Multiple InChIKey=QGWNDRXFNXRZMB-UUOKFMHZSA-N;NA;NA;InChIKey=LJMLTZSNWOCYNQ-VPENINKCSA-N 507.0378 191.4 4;4;4;4 507.0502_62.1 40560606.61 3482137.036 10652167.11 9706728.399 59412899.38 60776258.19 49684227.75 51466737.01 55358279.31 68781447.38 67111318.11 57594538.17 53869968.65 69691841.63 47761752.09 60291826.93 48185605.07 48265549.8 61462524.48 64419163.71 67209790.36 67495950.88 49064642.33 58380860.58 60584382.93 64629090.39 56053415.88 67324365.38 61559576.79 60828083.95 59026348.13 64907106.64 50733664.78 55737229.77 63960001.93 69137047.8 79926920.17 64400760.04 55629010.13 59681432.6 58976111.7 60442614.5 73490623.53 70046613.06 58643217.75 58504248.12 9385680.304 10078609.64 1030089.858 1242491.19 10354537.44 9626177.812 45449191.74 44757537.76 58242042.01 56326136.03 60071250.74 54615852.14 57487643.52 71803023.67 56261012.3 57921593.95 65542054.35 56220731.47 64114790.43 56476780.88 60374862.75 66503573.73 67546428.52 64691098.87 54568843.54 53448164.15 42373721.01 43945643.94 61172510.48 75400986 50751326.71 61636109.39 62573130.63 55248164.6 59343132.93 64735483.82 75743725.54 63904603.81 61149994.4 69408813.76 62861764.74 54234162.86 64083689.56 75006308.35 59850207.17 67107288.45 58838390.74 54293212.4 10314252.86 12225319.56 814910.2979 4697663.626 16090112.76 16075232.85 42058726.89 41468266.48 64485370.5 50966819.68 53254856.72 55788944 61852226.33 58433017.98 66558101.77 43226823.42 21560174.48 62796148.52 63649290.39 70145282.74 54771110.9 59132004.78 56914369.69 69087198.51 66000638.07 66548159.9 40458360.5 40586831.09 70787602.1 52806109.43 53672363.94 65339998.27 61236166.8 53873380.45 69237036.06 64130478.97 69836646.73 60673114.62 68759944.08 63830626.79 78925580.29 66360858.64 71670514.09 66982264.8 83034571.37 56779901.03 52740629.91 53582218.11 15331373.11 15956045.06 4248277.524 6122141.084 14491163.96 15283962.06 41270225.75 41663252.7 60706450.12 52446972.06 50785515.28 54427171.07 67823427.61 60776286.19 56476670.48 53733183.24 56536466.83 61155920.03 64601187.38 76754488.32 63383946.32 61243216.92 62932996.47 59395446.97 60341062.12 41372826.94 40467070.57 61456276.99 63848912.08 70014949.76 47017999.75 69913789.52 75154633.71 74465258.08 68170984.25 59733628.22 50934048.52 71191960.25 74452807.05 64738109.12 61240584.79 68436521.47 64030475.91 53473815.86 54693764.54 15801832.12 16106193.58 6167740.981 46116923.21 C03515;C05641;C06879;C14319 Luteolin 7-O-glucuronide;Luteolin 7-O-beta-D-glucuronide;5-(3-Carboxy-3-oxopropenyl)-46-dihydroxypicolinate;5-(3-Carboxy-3-oxopropenyl)-46-dihydroxypyridine-2-carboxylate;Cefamandole;SR 141716;Rimonabant M+2Na-H;2M+H;M+2Na-H;M+2Na-H Multiple NA;NA;InChIKey=OLVCFLKTBJRLHI-AXAPSJFSSA-N;InChIKey=JZCPYUJPEARBJL-UHFFFAOYSA-N 507.0502 62.1 4;4;4;4 507.166_78.3 96972.05699 0 0 0 687652.0454 575164.761 0 0 496192.7779 413225.2245 628242.1674 1446118.357 1402766.311 266196.8715 1034308.028 914600.8707 998990.9421 0 1986656.42 0 465025.6026 0 1174236.526 0 384473.5237 216877.1576 0 563063.2125 984486.0073 1101530.746 383558.7086 300321.1142 651348.2634 366568.7924 324543.4228 0 304066.071 1132789.446 167559.6023 0 1000322.367 1121095.657 743654.7878 1075854.404 606862.0886 275253.0659 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1138463.66 1029015.471 0 1369511.529 0 0 517835.2886 524618.9281 1038321.119 446144.9588 0 0 0 575076.3354 0 409372.2921 397826.2475 0 0 629845.0354 545467.9438 532539.1215 1375321.574 0 1318261.924 295179.8383 474331.0224 0 688973.202 629699.6207 486305.5794 247869.5139 334792.9979 0 0 0 0 0 0 143724.4851 157432.3328 416635.7 0 872857.1511 272456.282 715785.078 0 0 0 0 222307.7087 484385.4842 2508946.435 404020.1618 358274.7154 290268.262 618159.4354 566459.8371 411155.4207 325441.0849 168395.1792 594940.5306 556659.9378 1076866.216 514948.7011 604641.051 495764.1489 1017214.021 1289510.374 631660.9469 618537.5041 979293.0511 387917.0691 1100407.137 394844.4189 392543.6911 861488.0669 484369.4692 0 317305.1738 298795.2539 0 0 0 0 0 1754152.986 0 0 227320.6586 434645.9529 233672.308 0 350347.5218 449998.3923 360182.2499 816460.8915 0 887453.8578 462884.6145 673237.8878 0 1025978.018 799710.9333 426250.8366 465469.8358 0 0 386016.275 306328.2138 643719.4124 0 699105.4315 996658.8355 795564.7574 553644.8648 511200.0227 928875.3425 527199.3197 559398.7654 535580.275 460787.4919 303527.33 711923.3173 613798.9733 225237.0473 0 0 0 428468.0027 C00214;C00415;C01619;C05926;C18438;C19431 Thymidine;Deoxythymidine;Dihydrofolate;Dihydrofolic acid;78-Dihydrofolate;78-Dihydrofolic acid;78-Dihydropteroylglutamate;Thiorphan;Neopterin;S-(RS)-2-amino-6-(123-trihydroxypropyl)-1H-pteridin-4-one;S-(RS)-2-amino-6-(123-trihydroxypropyl)-1H-pteridine-4-one;S-(RS)-2-Amino-6-(123-trihydroxypropyl)-1H-pteridin-4-on;6-(D-erythro-123-Trihydroxypropyl)pterin;6-D-erythro-Neopterin;D-erythro-Neopterin;D-Neopterin;Azimsulfuron;HC Yellow No 4;2-2-(2-Hydroxyethoxy)-4-nitrophenylamino-ethanol 2M+Na;M+ACN+Na;2M+H;2M+H;M+2ACN+H;2M+Na Multiple InChIKey=IQFYYKKMVGJFEH-XLPZGREQSA-N;InChIKey=OZRNSSUDZOLUSN-LBPRGKRZSA-N;NA;InChIKey=BMQYVXCPAOLZOK-UHFFFAOYSA-N;InChIKey=MAHPNPYYQAIOJN-UHFFFAOYSA-N;NA 507.166 78.3 4;4;4;4;4;4 507.244_71.9 279657.5053 0 0 0 939389.2985 0 1269082.901 765626.0497 533510.4661 632102.802 361851.0893 632466.2301 744455.2071 589458.7057 759048.3654 646201.382 671336.2652 865317.4214 680792.9323 776552.4736 554796.0499 389362.7195 515923.2192 1025069.969 0 591535.7156 1155130.561 1047608.955 536093.6014 0 738464.7205 932731.5142 596335.3977 679732.7918 505078.9618 0 659167.6222 897513.02 997150.6675 1117952.716 821203.3251 0 262888.2756 619097.4234 0 0 0 0 2831777.259 0 0 0 271377.6453 208781.8128 1225382.594 953530.9887 770301.4356 848690.6703 918524.697 641060.5862 864008.8712 661075.0812 379536.4587 662799.0713 574927.4951 824225.555 761359.6713 849549.8952 589954.4332 684438.4638 1116683.995 664491.0858 243292.3247 286884.2171 866188.2759 893556.9952 971025.1117 991471.1187 783684.7975 760163.7531 919733.7537 1098092.572 0 709067.5727 750314.1673 667928.3021 674248.0691 779595.2478 655621.1875 556693.6598 736356.9863 655760.8036 360505.2918 255387.3241 0 0 0 0 0 0 148612.1567 0 958800.0644 1721150.103 1342944.734 1437249.569 1316524.236 0 0 602478.1074 1003791.838 892592.9905 730701.9889 1087860.65 928354.5214 662084.0307 1183374.299 1043428.606 1635503.979 921622.8314 187465.9297 130676.9598 803338.7298 692093.6396 840902.7639 425524.4979 587729.0831 690769.9413 415116.9921 804935.3084 593574.2131 923822.7333 611134.8921 1316497.743 350896.9108 710887.4582 676012.7281 668048.1394 559785.224 774906.4317 0 0 0 0 0 0 0 0 371579.1297 261703.6777 955938.6168 1555801.879 872289.4351 1294056.744 805865.2899 677041.9195 914997.6174 0 1573367.008 680404.4834 0 0 0 0 0 695897.4538 2137002.21 212523.4781 279702.3633 792364.2497 634416.1264 422475.1878 1030928.008 484007.2994 702851.3809 0 672116.9302 0 0 420060.506 838789.6753 848347.9147 779955.0704 569388.5474 694567.3393 0 0 0 0 0 0 C07417;C12177;C13771;C15161;C15209;C18053 Penciclovir;Proansamitocin;S9947;2-(Benzyloxycarbonylaminomethyl)biphenyl-2-carboxylic acid 2-(2-pyridyl)ethylamide;22-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-7-hydroxy-2H-1-benzopyran-8-methanol diacetate;Bisphenol A ethoxylate diacrylate;Sophoraflavanone G 2M+H;M+ACN+Na;M+ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple InChIKey=JNTOCHDNEULJHD-UHFFFAOYSA-N;NA;NA;NA;NA;NA 507.244 71.9 4;4;4;4;4;4 507.3139_28.4 0 0 0 0 0 0 0 0 0 0 0 3723106.51 0 7841267.426 0 1606292.858 0 0 1609782.115 2329873.53 1947711.663 0 0 4824924.482 0 0 5624628.448 9333554.004 3861640.871 0 0 4018071.693 0 2589290.27 0 16927841.88 0 0 2811315.859 0 3999580.925 2348376.578 0 0 0 0 0 0 0 0 0 0 0 0 2867740.096 0 0 409292.0013 3780640.705 0 0 0 2655407.988 4829436.903 0 1090408.262 0 3860769.432 2620887.561 3508525.411 1765632.974 0 0 0 0 9794917.271 6359214.505 0 6568649.231 0 0 5144729.882 6335470.493 2581016.91 4229799.585 0 0 0 3518540.2 4139532.274 3007080.298 3136284.166 0 0 0 0 0 0 0 0 0 0 1463802.711 0 4267478.085 1373638.116 8688415.016 13172035.54 11305976.12 0 0 0 4140620.283 4153734.011 3817338.091 5120077.511 4599515.336 0 5010842.491 0 0 0 3467096.503 0 2839604.795 0 0 6151249.969 6277941.648 2632356.678 3435427.455 4696394.049 5706100.161 10276388.95 2718051.189 0 0 2325667.057 3567852.503 7059303.516 0 0 0 0 0 0 0 0 0 0 4034624.754 0 0 0 2976004.512 1945244.741 4455381.028 15298333.86 5182946.23 3068549.266 0 0 0 0 0 4138642.013 5540823.815 0 0 5124204.242 0 0 3588131.699 0 3066480.388 6307710.692 3638799.254 0 0 0 0 3941480.881 3840118.841 3092669.597 2746725.288 0 0 0 0 0 0 - - - - - 507.3139 28.4 4 507.357_35.8 24751098.96 20316874.04 14430662.29 19081969.57 0 0 2503979.714 4720488.495 9380636.775 12617466.65 12762376.78 11132773.89 0 0 11297027.1 7601810.495 3258409.696 1030005.281 5125307.745 5141720.514 3615971.082 12288559.55 11317663.56 6637573.533 0 0 12975587.82 0 0 126718477.1 13041992.54 7237922.998 1503600.954 9224471.516 12896082.46 108554613.2 10897609.43 3525340.232 3695971.402 12686903.02 9964896.964 3055341.298 4213676.025 4218524.315 0 0 19076383.54 14761140.3 19125625.39 23885493.7 30773974.93 26627735.5 0 0 11574374.16 7099333.447 9347734.547 13351501.02 9058650.529 8282160.275 10213944.43 9598513.607 19903183.25 0 5359983.275 18874054.21 16154761.59 0 13239221.21 10891223.27 27652843.22 19078226.93 0 0 16033918.96 0 0 9158515.1 0 4573207.031 16155027.53 9341796.003 16436494.75 0 11152150.86 13647492.98 11326315.51 15638289.73 10067359.42 7597910.616 8271398.124 15826670.95 0 0 22961237.01 23430664.1 21433529.01 17419160.57 21427902.07 14713785.6 0 0 8583400.582 17698252.61 7312447.481 8601430.055 25326810.25 0 0 23197804.21 4240376.891 6837088.65 12575869.33 14234059.45 25689875.88 13062027.97 17490806.06 16723247.02 20615340.44 7912324.273 0 0 0 23758195.64 11508918.48 8308299.037 10213018.59 0 15759205.96 11504450.93 0 9136834.293 0 0 0 6438979.563 11888886.99 14762598.42 0 19753482.71 0 0 17393239.46 16960794.74 14834650.27 592242.9726 0 1171906.77 0 0 0 0 0 0 0 0 6026374.344 12329989.63 973477.3802 0 0 403697.7257 296543384.5 85001938.51 289524312.2 0 0 0 0 0 0 0 0 0 0 1944454.123 0 4751662.686 0 0 576938.8993 0 0 0 0 0 0 936264.7759 398259.3161 438476.8883 0 - - - - - 507.357 35.8 4 507.3687_26.1 0 0 0 0 0 0 22159159.35 32492254.61 38176120.32 28869952.8 33599415.83 43401799.47 55791991.16 42250820.46 39494969.07 35018783.87 32964184.15 36670911.44 53365845.38 36447695.95 33360503.94 36860654.56 1752010.975 49226694.8 0 0 31120435.56 66264472.72 22954474.42 0 53774376.72 29728804.31 0 33961820.46 35118410.99 0 37523845.13 27734273.49 26162716.86 36723654.8 39022474.43 31019218.11 32379790.55 30909168.99 0 0 0 0 0 0 0 0 0 0 48948905.54 27035088 0 30001641.9 41819780.69 32281032.61 35236118.43 32058416.41 42986125.57 14290057.73 33671370.42 50989115.74 38583192.88 30064288.25 44464918.25 22105280.66 74521406.89 43009541.18 0 0 31616838.35 43757965.31 43240880.67 26697766.88 34382256.11 24980883.32 37314874.55 29079154.72 55097268.38 36243393.92 45818452.99 34898182.41 35994381.94 28150201.69 34220409.54 29629605.33 29046801.76 37567181.07 0 0 0 0 0 0 0 0 0 0 33135776.78 45928620.52 20818751.19 19745010.93 46826061.78 63130595.75 76001293.58 38042926.61 31578391.24 21742766.6 38379493 43905935.13 45684548.3 31326122.12 31457123.8 49655156.71 38441567.28 37676249.33 0 0 29155888.92 34126457.17 34368642.17 31127159.08 28193346.44 31730673.38 39414605.62 27644444.37 28322216.32 32850345.22 52529105.02 54787725.08 24509202.57 26255217.01 32110102.8 30094667.44 35489543.09 42126486.52 0 0 0 0 0 0 0 0 0 0 38616397.11 31304665.66 26734295.51 25504979.9 32920272.63 23938104.88 10528488.96 0 46598938.21 28881232.72 36413155.48 33270494.86 0 31646344.11 52880350.24 40219311.9 51381042.87 0 0 40707397.76 32664108.99 58615653.09 33168892.89 38210164.26 35497683.05 43813349.29 35293509.89 72201738.6 25120913.08 45488805.6 41504963.67 47787787.46 33059176.05 28814435.8 19547452.8 0 0 0 0 0 7350671.034 - - - - - 507.3687 26.1 4 507.8705_26.3 0 0 0 0 0 0 9789779.93 12724927.62 16523954.7 13082468.07 15299395.27 20168446.28 27606363.04 20513549.55 17813980.87 15012497.98 14680581.25 17331961.82 25447103.75 15217743.67 13589831.16 15558985.41 0 26072597.45 0 0 12050487.84 33085533.27 7593352.446 0 28013930.64 11144473.5 0 13275433.84 15690319.36 0 17769872.56 10051085.45 9805375.945 18342796.98 17778346.24 13418627.58 13127715.19 13350839.42 0 0 0 0 0 0 0 0 0 0 25007783.43 14493145.07 0 16116918.44 21169328.04 16398024.56 17938740.45 17521532.8 21144667.81 6540940.805 16796888.31 24150097.19 19047441.42 14960939.49 22399417.89 10093479.96 36795322 23101758 353094.3768 0 16539271.13 21747050.71 20128674.81 13248766.43 15938288.11 12245745.97 19143886.6 16059948.72 26211104.69 17118283.18 22850459.43 17320094.75 17614364.53 13323177.82 17325052.08 13780286.3 14305620.77 19006300.78 0 0 0 0 0 301229.2727 362844.1372 356358.0306 200401.2577 187796.2213 17343349.87 21611395.89 11206453.72 11972760.49 22698863.45 32754070.52 37791884.17 18445203.9 15702819.13 11670361.43 18624679.18 19107625.31 22807482.29 15535053.53 14814607.81 24074565.83 20618530.87 18345090.09 0 340130.4883 14845591.67 17541183.68 17853627.92 14371301.97 14823984.11 17463016.12 19129782.13 14425363.35 15495813.93 16530598.48 26612367.86 26024462.71 13712406.91 13417757.12 16896783.99 16369101.48 18430308.14 19595266.51 277808.6553 1104787.239 292814.2687 277305.0267 341249.8028 2498928.665 2577070.638 2565124.742 2430077.097 2470180.006 20515132.65 15466765.22 12470562.88 13827925.87 19973392.49 11713698.32 0 0 23909442.84 13463026.76 18890533.2 16668369.54 0 12801476.9 24613665.53 21949236.58 25887555.23 3013701.032 2617051.545 20322738.21 15740888.79 30185884.21 16716782.62 19321743.04 18192809.86 22387422.76 17353089.08 37375815.51 19353505.14 22388469.65 19298996.41 25609049.24 17164303.54 14155358.35 9605541.723 2497993.609 2450864.086 2595495.558 2566785.024 2441686.079 2889889.025 - - - - - 507.8705 26.3 4 508.0394_193 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 135203.2024 0 0 0 0 497000.6035 0 0 0 0 0 0 0 0 0 600550.944 0 0 0 0 0 0 0 0 0 0 0 0 0 189427.5441 360290.9652 0 56774.16548 0 0 453024.6229 557983.233 74464.94209 0 0 0 0 0 0 324045.4241 423754.8021 265280.5626 0 268152.1917 766578.5875 0 559643.375 0 353351.8394 554710.1054 601079.0912 208241.2967 0 306053.8583 238835.8096 389209.1215 0 0 0 0 0 - - - - - 508.0394 193 4 508.052_60.5 2410310.677 0 86925.24157 105185.2401 3752187.995 2962375.842 3185182.246 2949982.898 3558515.522 4653332.35 4513379.574 3816538.172 3435645.505 4701204.658 3082120.824 4237083.875 3383375.387 2775936.299 4111141.725 4482902.565 4343229.611 4560119.365 3253003.755 3633802.799 3918974.865 4186674.369 3596276.623 4085878.328 4618398.711 3384545.144 4252955.113 4440328.095 3400690.984 3311115.695 4187172.063 4019461.5 5500502.94 4274375.473 3879463.828 3806243.897 4315205.575 4261679.735 4821190.133 5230063.331 3731799.221 3920166.548 0 106504.479 0 0 0 0 2142619.754 2554333.761 3638827.427 3776325.911 3412096.725 3261809.303 3541756.246 5121827.156 3404676.768 3689053.058 3943998.82 3683415.252 4397992.366 3788858.54 4458664.608 4194087.219 4290729.882 4635052.538 3562913.786 3399705.767 2334468.848 2031104.136 4048918.476 5452142.402 2960799.434 3531726.638 3483668.124 3376167.853 3778386.398 4372449.031 5078028.283 4555466.464 3877302.306 4575281.384 3754774.895 3527583.136 4144841.27 5382001.73 3977608.392 4541800.467 3854425.69 3431693.381 0 0 0 0 0 0 2536160.853 2427346.101 4227970.88 3211946.773 3358589.489 3274305.671 4263773.855 3656256.167 3643113.18 0 424239.6037 4417567.22 3468984.675 4026607.094 3501664.172 3586092.311 3269134.77 4803715.755 4775422.364 4013027.029 2490349.212 2207757.412 4900666.598 3243743.515 3476456.122 3840579.534 4049693.316 3437056.324 4013470.462 3667038.785 4995455.608 3482359.1 4582664.034 4728378.007 5637062.732 4352924.975 5004079.759 4804130.773 5595468.572 3717008.085 3322900.925 1794247.595 0 0 0 0 1505455.694 1309077.425 2473389.222 2264805.972 2885794.682 2549489.535 2491541.357 3014756.585 3471788.626 3317777.37 5549081.296 6778173.133 3110242.944 3645143.008 4192670.656 5063280.127 2847683.683 2947768.674 2505364.565 3189871.362 3280346.242 2554591.241 2559521.761 4024421.638 4016935.509 4370094.26 3370281.956 4308230.49 4939849.604 4991030.541 4218427.921 3907314.295 4211501.686 4485176.137 4603581.28 4319872.164 4028563.284 3456416.446 4296467.619 3373446.472 4721152.68 1339101.801 1390580.119 0 2947667.962 C13378;C13853 alphabeta-Dihydroxyethyl-TPP;alphabeta-Dihydroxyethyl-ThDP;2-(12-Dihydroxyethyl)-TPP;L 735821 M+Na;M+2Na-H Multiple NA;NA 508.052 60.5 4;4 508.34_36.3 8993583.266 11567605.77 8045783.945 8942088.952 0 0 0 0 0 0 1453213.142 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84127345.29 0 0 0 0 0 33529749.98 0 0 0 0 0 0 0 0 0 0 0 9245910.268 12122803.82 34567933.8 0 33215072.21 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34304869.16 32014924.17 35228068.06 32098898.36 29279988.65 28439604.98 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26550145.36 28573883.5 28748367.36 0 13285320.57 13912631.79 1017020.134 1550643.663 3615709.245 0 0 4090022.805 0 1875281.212 74945273.53 69564295.97 0 0 0 0 0 0 0 0 0 1492764.971 3015812.223 0 1750662.885 0 0 0 0 0 0 0 6332520.792 0 0 0 0 0 0 2277583.372 1380092.436 18046796.09 18569130.26 20911340.79 17141532.87 C20025 Gymnodimine;Gymnodimine A;GYM A M+H Unique NA 508.34 36.3 2 508.3571_28.6 0 0 0 9466605.709 0 0 5520129.144 8478858.894 9115772.757 9886789.475 8272725.047 12697318.58 8911168.468 6732536.107 8284443.455 5684861.876 7507889.882 6242020.837 10295791.91 9766172.054 9846597.59 9336005.409 4756497.482 13696667.42 0 0 12099395.79 17994069.23 6788421.026 126131201.4 12599267.93 12342609.86 9378455.757 13421755.04 9234063.338 159219342.3 10526458.29 6848913.142 5529534.522 10582384.31 8149251.285 8707455.101 5880138.596 8937798.122 0 0 0 0 0 0 0 0 0 0 9400908.711 0 0 18737730.18 16997882.61 3560862.545 11411690.08 3346569.092 34095012.46 3893385.599 11691225.34 36916036.89 24223680.88 4351873.024 28102305.48 15405237.09 54518242.01 35132455.26 0 0 10071120.61 36097539.37 28910299.55 5057631.631 24648272.33 10559945.58 14869970.76 15604116.65 21901943.96 7703644.522 27924874.73 0 11682429.1 18594692.19 10125320.46 8460195.135 19415001.66 12756150.26 0 0 0 0 0 0 0 0 0 0 0 15016987.77 0 3728043.918 16878862.13 43632790.98 66865757.35 11671866.5 20414706.46 17751253.51 27404030.06 28326820.98 42215856.64 15076118.22 33184169.73 58711604.36 29469425.49 26885327.17 0 0 9391730.29 16473721.46 10102231.01 0 14873900.55 11479614.76 13443889.28 5482627.671 15298585.55 10476238.22 22174409.95 43223572.48 7571299.276 0 0 0 0 18555327.6 0 0 0 0 0 0 0 0 0 1768456.596 8452476.049 5620271.802 6400207.793 4762176.109 6467407.949 3985089.936 54623000.21 69983530.97 10252636.13 5926922.662 12216964.38 8579575.541 78174115.55 145518603.3 99235993.28 8285815.587 10671867.63 0 0 7957390.745 6683803.535 11283196.89 7668400.69 8995740.989 12287434 7713416.77 7595628.419 11708905 8883823.863 7198366.869 7067226.852 9272559.761 9751817.542 5038614.994 4081340.994 0 0 0 0 0 0 C10811 Jervine M+2ACN+H Unique NA 508.3571 28.6 4 508.3717_27.2 0 0 0 0 0 0 0 2562279.747 0 0 3282333.235 4207591.906 4568591.436 3471694.434 3252365.727 3083514.478 3201912.421 3226535.749 4340554.953 0 0 2569981.171 0 4352597.746 0 0 0 4794670.935 1882957.348 0 0 0 0 0 3664293.935 0 0 2694471.633 2595972.56 3180869.051 3230187.162 0 2834037.91 0 0 0 0 26504978.98 24602286.09 33251671.77 0 37796043.27 0 0 5735964.529 3028440.974 0 4572954.352 4012539.998 4094695.892 3574277.302 3982453.312 3168596.406 0 4054959.948 6142943.323 4459000.326 4452218.556 0 0 6667758.567 0 0 0 4283890 0 4725331.848 3037079.955 0 3491871.356 4966016.016 5092030.263 6502867.181 4086402.387 3287841.656 3023720.784 4397796.39 0 4388803.82 3337455.272 0 4554288.33 0 0 0 0 0 0 0 0 0 0 6303416.074 9700420.081 3009476.91 2041988.233 9588110.089 17278311.84 17823318.08 3841115.889 0 0 0 0 5223065.835 1498489.07 0 8532756.444 0 0 0 0 4137392.839 0 9511546.966 5110189.655 0 0 5968815.171 1986830.158 0 5202755.159 8598376.34 10729922.98 0 340552.9635 4669184.274 6748431.552 0 4167947.533 0 0 0 0 0 30771277.33 0 0 0 0 4283899.436 2120457.038 0 2819507.845 4693112.551 2560606.018 0 0 3331775.044 0 0 0 0 0 0 6084480.437 5746353.928 0 0 3707541.342 3072865.374 8783228.471 2814134.542 0 0 6771528.379 2808863.522 12966342.75 0 6581514.389 5958016.121 6447358.15 0 2959894.242 0 0 0 0 0 0 0 C04840;C08631 3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate;Messagenin M+ACN+Na;M+ACN+Na Multiple InChIKey=UQFZKTIHSICSPG-UACSBYDTSA-N;NA 508.3717 27.2 4;4 508.6235_56.6 5743256.464 23619715.94 17905424.44 19607849.08 10369267.35 10568690.29 7820544.474 10183752.09 8206327.377 10414409.27 10708575.96 9674798.937 7781514.393 8108122.945 10653454.43 11058984.02 10198680.82 8323006.435 9486081.974 7083879.437 7808731.473 10000900.56 7205959.869 9657780.915 10665763.84 9413374.674 7935644.753 8737520.26 10103343.65 11782016.26 9077287.281 9152844.137 8407309.851 10500460.61 10315828.81 12877221.97 6377999.969 9868513.274 8637552.502 9844407.296 9915587.664 10378037.01 11400480.74 9614593.798 9727368.642 12729300.21 19593457.57 20442219.33 27349219.35 24694028.76 17422351.23 19021295.1 7401184.692 6863222.893 9804338.446 9872300.498 10384833.12 9935243.833 9986581.802 7111739.118 9892020.723 11113137.4 11710659.21 10851395.32 7962947.733 9360982.005 7753735.401 10785083.97 10318160.09 10689150.28 10156326.37 10571703.72 7042584.046 7211141.387 8659974.845 10925420.14 11082019.96 7571454.802 8748772.76 9101083.872 9064464.793 9267705.813 5802381.1 9929423.149 9855910.22 11002061.9 9846472.402 9766524.691 9162986.47 8659776.629 9552980.572 10026128.19 9091804.959 9253842.687 19493923.38 20172662.48 26118818.07 23375426.41 19700612.7 20381909.47 6335067.024 6011911.214 9314653.976 9846670.643 8700870.637 8854685.768 7037634.18 12725442.73 9270561.933 5154904.363 11864945.52 7748720.5 12663983.73 8992224.963 10352679.09 11221024.13 9898956.53 9153082.901 11247139.55 10127101.09 7226350.441 7012803.899 7277785.777 9003530.87 12249363.32 8721573.575 10081346.43 11255688.93 14850884.07 10752266.9 10837019.4 8383726.626 12079912.96 7271397.75 8842328.987 8618526.585 8327038.572 8297665.813 13883794.05 10323900.27 7217510.51 7989281.438 17481713.85 19694837.64 23120497.58 19252040.41 15321464.08 17657068.65 7023106.379 7686075.016 9697622.061 7997975.699 10575515.23 9111235.595 8815347.638 9087097.797 8605129.895 9778298.523 9058468.68 9054288.267 9524328.09 11633740.11 0 14485934.34 13394710.06 7805223.453 9756855.781 6998408.953 7724313.896 10115901.5 11712354.63 7520387.389 7135273.273 7895086.384 8147964.828 14574336.19 8907703.455 8433499.844 23740082.15 8777200.533 9093909.091 8315481.967 9093576.906 9373682.239 10803853.2 9268490.238 8671047.223 19841061.42 19873278.73 21302568.52 9630475.415 - - - - - 508.6235 56.6 4 508.6952_25.5 0 3252561.692 0 0 0 0 0 0 0 668363.5814 0 640436.169 0 0 1342748.143 0 0 1320715.295 0 1232636.465 0 854933.5561 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1045582.31 0 765617.7731 535884.7615 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 527839.0507 5361145.732 0 0 0 1278454.416 0 1408901.798 0 0 170358.9892 0 0 3294299.565 0 0 0 0 0 0 0 0 0 0 0 0 0 1742908.487 0 716302.7113 0 0 0 0 0 0 0 0 0 0 0 0 6967105.868 0 0 0 924066.6425 0 0 1194354.113 3427953.374 1553544.936 0 0 0 0 0 0 0 0 0 4262652.608 0 0 0 2546554.064 945593.4982 3441948.622 1456562.445 0 1140507.422 0 204012.8562 1193602.183 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2695875.822 0 0 0 1715322.663 0 0 0 0 0 0 0 0 0 0 1823103.449 0 0 0 0 1528230.119 0 0 2095624.691 0 0 1315014.817 0 0 0 0 0 0 1950888.686 0 0 0 - - - - - 508.6952 25.5 4 508.7077_50.9 3601173.418 4457233.61 6159676.71 0 0 1776074.078 388131.2545 1093724.135 0 0 3648791.716 0 7273915.431 1542187.818 1896026.613 0 2369230.573 540853.0229 4685598.21 620166.8849 4585596.141 4192984.029 0 1435365.795 254919.5404 4943324.236 6966560.807 4322261.333 0 0 2055013.519 701956.8829 0 2495416.311 1726690.721 0 2569854.636 0 3491478.253 752466.1508 2144659.935 570758.7248 0 0 0 1350353.704 0 5912489.415 5036712.062 0 921215.3618 5642827.657 863490.9353 1158201.467 1638214.117 2352971.164 0 2329802.6 0 862595.2286 1699646.239 2863280.71 3614538.329 12656805.63 1456807.695 5850977.447 7121128.294 5058052.549 4573928.473 954908.4793 7610222.88 2500707.14 620938.9266 814561.2117 3163724.393 3325920.556 1779346.872 2332684.872 3917055.601 1618242.09 3335429.069 1617477.181 0 844011.9301 6739329.119 1374002.434 1111944.912 991007.7622 1279401.26 1012643.195 1225187.982 892728.7141 1199044.368 1335863.919 1583514.619 872872.3122 5239434.032 4125453.351 4321700.213 4214460.839 0 0 0 0 1751785.681 1394041.842 2416113.915 0 6585138.332 4186964.191 4901001.358 216896.1926 2164828.162 4169664.906 5288929.396 2282945.235 1376953.759 177257.3556 3240342.975 3294400.946 0 1708297.568 0 0 1978712.647 0 1604062.889 1732150.696 0 1483731.483 0 8294835.745 8510981.198 3264307.035 2929914.067 749608.3428 0 1771687.448 7387718.614 5745646.238 2760451.301 5017272.059 4281826.354 801505.0657 1222157.852 1776299.885 1649386.03 2835454.29 648944.8421 1129524.332 3569599.669 0 1918944.692 1347024.857 895023.7656 2406233.355 0 0 1972907.227 2663198.304 6760897.521 3011342.018 17693542.63 0 0 0 1582962.227 1030558.861 609164.645 2040905.435 860930.2778 2078348.77 1848025.335 1052575.446 3265084.824 9553131.006 1452606.93 3123160.232 0 0 1551336.512 1090684.902 2413399.808 2285985.455 1127542.139 2028864.78 2168297.202 2962719.747 2076779.244 4141835.416 1987831.527 - - - - - 508.7077 50.9 4 508.713_55.4 13493732.3 13866133.48 14330955 15607797.19 23120073.97 23098791.73 27073837.4 27310352.98 26879331.7 22350808.36 23454347.09 26887775.28 22927364.82 25199827.73 28964608.53 26381144.54 26630276.27 27288141.38 28559630.24 26528945.82 20191126.71 25499876.44 23846409.42 27757762.64 24508223.56 18331945.17 24874454.32 23536208.31 28861711.77 26074670.64 27268985.42 25922033.99 26228729.4 28013815.01 28441188.42 24662809.02 26866548.51 28258694.52 24901551.04 27146562.63 26138861.2 26031638.96 25783004.01 26620407.55 22313112.19 24513330.19 17640647.88 16753293.37 13490998.32 12494358.26 16334644.67 13769700.69 25719487.77 24245341.85 28811743.69 26517685.55 26377430.81 27442288.44 29689317.76 26215725.37 29300797.68 30114478.89 29333255.49 30314089.89 25186423.51 22865589.39 22209035.88 21971113.66 24691470.52 24654111.26 24811150.94 25816335.31 21631421.42 22289311.83 25787272.69 26539579.22 27967618.63 25519177.07 26418003.79 26625516.28 27155721.45 25992234.17 24973332.52 26544841.04 28199970.64 23417287.67 26327043.15 25248093.2 26768167.37 26226442.91 26109631.78 25095656.45 23190154.11 22512457.65 14088490.78 14200101.64 10575850.15 12501479.88 13258796.88 12351662.64 23084254.87 21908795.48 27924631.16 28940962.62 26013646.61 28037247.24 26919483.15 31715934.62 29974544.3 19928678.63 26189846.91 26654788.21 28158578.31 25443369.29 26455083.1 26615440.43 27049075.28 27141167.59 26422815.31 28217964.03 22966496.97 22769531.6 25921852.31 28454095.16 23796739.48 24598400.77 28872758.82 27771921.49 25791493.1 23433817.48 24800683.54 26458468.46 24741438.93 26188722.87 23457071.63 24686216.93 26214047.92 24779878.52 23055948.78 26002806.59 22572203.78 21636713.52 12002465.36 15249985.38 13358639.28 12581301.97 15078601.31 13689103.37 23839800 23290172.91 27588327.1 30068831.12 25277674.61 27329878.45 25801577.17 26326790.94 29541641.33 27363167.8 23760386.35 23095124.96 25897723.93 24800529.35 20019955.42 24516463.6 24629914.25 26015010.17 27535877.56 23407901.52 23941116.69 25528061.45 26852487.22 27561029.86 24497908.19 26260883.58 25066495.8 28876603.84 26787357.18 25188844.54 34789684.75 27355241.99 26104561.13 26395196.63 26710644.79 24781625.97 24948201.47 22731297.24 24016835.1 13054726.32 14723693.02 12094401.72 20249472.98 - - - - - 508.713 55.4 4 508.8176_60.1 4015599.916 1622016.051 5371859.956 0 3970601.411 7220209.093 6469393.73 7840792.173 4560259.373 8516469.253 6477726.266 9044723.961 3118575.464 8104078.782 4485967.922 7573439.961 4450289.247 5112732.904 8218219.079 3800533.706 10089434.85 8821773.133 5384761.263 6787202.813 4151752.217 4405940.302 4593081.357 9063765.032 7310412.115 7753333.473 7021241.112 8484063.662 3363107.545 5166411.668 6555551.125 15953562.22 4397024.379 5588616.084 6178669.838 7823263.726 4699554.596 5425147.61 7574338.295 4051886.013 5476439.763 3299099.183 3371586.474 5270843.21 1813839.808 0 1099168.423 1383535.001 4462284.543 4030076.084 5556923.652 9766699.568 10474059.96 8413904.903 8649417.34 5865888.988 9732691.146 4872936.875 8087037.001 7220103.45 8756963.595 4828732.888 7060577.678 9257883.306 7972679.365 5254863.377 5822311.607 5717008.23 3538669.559 3573166.8 4524837.995 7873597.944 10818697.01 7202557.383 7438903.472 8104291.819 8562172.177 9020500.164 5530181.164 6794681.584 3802248.777 6697836.844 8063334.227 5930811.077 6198065.728 3127612.613 6417333.426 5037254.6 4486767.385 4185019.502 902599.07 426348.2868 0 1496527.389 3760085.786 3528704.625 4307114.743 3917345.432 7331439.978 3893269.74 4826634.287 3758740.197 5632467.667 2825511.435 5237377.046 2253414.639 3072645.147 4197758.587 7376976.92 10267743.36 7592501.408 7918541.364 8058350.854 13634278.16 8640252.167 6465685.229 3735869.173 3760178.497 6311289.916 4092982.912 7849552.601 6777872.775 9306501.7 4968228.102 6869962.485 6872117.367 8015252.917 5908267.536 5441649.019 2809228.294 5681114.84 6897062.544 6651212.234 3647400.602 9909185.335 8015658.847 4057292.42 4895342.065 3258604.327 4078801.594 1352854.714 2165211.183 4331553.125 3771393.266 4675798.663 5017933.069 8521305.748 1782325.104 6614319.357 4193276.901 8087975.791 6745094.03 11317435.98 10855349.81 9085690.801 6195691.151 5479854.97 2964156.867 6137437.884 6147020.431 6428525.501 2809751.661 6458118.182 3332207.052 3804927.369 6902653.796 7094874.803 9016577.592 2151464.758 6756004.197 9376754.979 7699673.554 8675599.621 1454301.046 4142428.71 5970301.848 7753604.525 3912446.524 6181322.98 3993770.313 6669706.858 4914703.983 2912252.901 5341714.773 3212346.731 631660.3731 5178830.299 - - - - - 508.8176 60.1 4 508.8582_38.2 3450194.373 3843557.437 3974394.873 7271873.782 5479682.183 5280219.853 5811006.791 6131027.498 6968299.195 7756988.69 7470898.934 8129279.665 7701691.506 6634703.622 5523287.968 6885453.398 6515332.58 5263112.584 5458816.469 6134092.71 3234698.053 7461190.774 2132962.408 4748667.439 3774263.528 4867795.985 4860290.997 8078647.779 4317518.932 57575060.24 2927929.088 3017078.048 7578078.473 2965724.674 6847082.153 51161860.71 4690933.693 4085980.55 3662609.748 4411745.425 7697210.848 4995247.881 4584614.641 6873557.9 0 0 6204816.555 2606764.101 1883702.39 0 3121098.304 0 0 0 21986816.53 0 3516932.671 10241644.22 21360574.1 7787496.884 4057243.308 15651181.93 15503401.76 2800318.554 630499.3196 13213861.46 12379148.6 10884310.27 12700530.65 12614283 19092497.46 14099438.51 0 0 14072910.93 18888541.09 9446046.259 4843981.121 7429179.809 0 9831806.507 5711776.078 19054186.48 14354096.68 11130050.75 0 15206739.96 8964351.275 3682118.131 9446604.227 9452067.116 10781324.42 7224469.394 2258256.433 0 0 0 0 1678117.833 0 0 0 13206864.16 17752474.84 8795101.172 9326363.797 14401266.48 17640872.36 17486449.72 12360468.95 12731897.96 13306720.84 3297786.44 17078202.07 14105097.18 3149608.96 9905906.665 22847769.34 13762118.31 9861980.8 0 0 14243532.44 9745190.072 12162344.44 0 15904032.21 13801080.87 23335141.59 3611720.173 2965465.725 4432410.798 7238577.699 14615966.72 13055984.2 2549433.488 1881378.638 10508491.24 13054122.56 11387972.94 0 0 0 0 0 1425877.349 2907892.77 2746821.689 0 0 5499583.877 4977521.995 6116406.166 6209313.784 3972789.008 4484616.713 46892332.07 57767436.79 8368308.75 7515909.282 5913476.776 13185921.61 0 3752402.473 5727704.693 10492699.37 7116280.12 2571818.387 2587573.089 11024783.78 5429946.402 3986028.745 9816724.13 9790225.478 5595454.588 9196391.131 3925373.016 15078959.13 6009559.478 6601150.957 6630761.679 9823690.07 10102604.37 8281662.944 2870796.917 1810929.923 2295270.593 0 4305657.483 0 4006161.474 - - - - - 508.8582 38.2 4 508.8941_62.2 2495191.369 610331.3039 436939.336 566169.498 7961245.583 8279604.316 6092736.014 7514595.14 9461052.92 10583763.4 10078886.33 0 5182926.694 9628519.107 9788390.025 8905596.428 8885229.986 8412020.431 10551585.37 1861953.942 8492487.456 11378526.16 6534915.702 9016172.561 7942919.881 7287204.33 7190530.33 0 11098160.32 10301337.49 11401663.07 7348056.592 8349512.771 10959788.44 11058362.61 7971832.496 8811448.449 9699587.521 7738255.078 10789604.87 10819994.47 10155758.47 10533178.74 11182462.74 10039916.32 10010415.7 0 1747743.437 655847.5413 359892.4067 5176389.859 5399553.574 6500826.597 5769267.907 8794687.454 5612876.383 7183954.143 7773334.51 10222991.65 7334271.419 6018620.672 8211885.74 11566726.45 13095393.36 9467718.263 8474659.098 6339693.153 8542453.832 4537559.728 5809433.162 10130954.86 10987177.96 6440761.368 7018717.575 8821278.695 10049282.02 11427338.74 10287706.2 9498141.492 9335997.275 7863324.252 10312502.3 8409898.251 8864863.546 12749249.72 8429449.791 9498432.638 8669555.322 10437634.04 9481604.219 10945265.05 11044327.41 8982600.481 11599908.51 6261891.145 3118713.081 0 348053.3836 2671977.769 3667306.077 6525118.448 7945941.613 8054168.144 8038283.236 8919575.287 9449924.073 8276219.432 11880774.11 12000921.39 4662082.534 9150004.555 5625050.129 12463775.83 8742772.184 4667666.444 10000657.5 9309703.212 8609162.144 11042591.82 10127195 6140480.397 3561788.366 9735684.844 10224707.94 7271957.064 8783368.359 9573482.685 11672978.85 8723272.263 8108495.837 11906248.07 9089224.503 10804505.62 8457223.564 10071674.45 9172898.229 10836845.83 10106557.54 10898137.72 12499353.29 9564852.207 9704342.257 2459581.267 1499786.814 436465.6725 961398.5214 1435517.322 673356.7574 6481426.03 7339955.077 10540542.77 8107850.496 7527006.929 7989573.219 9157875.998 11933681.98 9346671.844 8830598.343 6746371.569 7956083.102 11852017.33 11174150.45 12565752.23 9860503.024 8187355.631 10590945.37 10584470.45 4279495.222 5457650.497 12345039.5 10347312.02 8799739.076 4057126.154 8557954.063 12234015.41 8570891.455 11446506.59 9161695.191 9508818.42 10255216.17 9393719.912 10667535.46 10430521.1 9442303.906 9456466.34 8589011.387 9940235.94 1313153.34 776652.8337 883922.7867 4273172.566 - - - - - 508.8941 62.2 4 509.0286_25.7 0 0 0 0 0 0 0 1581894.447 891417.3786 0 1363923.855 2229112.733 1723459.899 2588328.518 0 0 0 0 0 0 720176.885 0 0 1013904.436 0 0 0 4999828.125 0 12082471.62 3990167.617 0 0 0 0 0 594819.8492 0 0 2815626.648 193280.0775 0 492124.2449 0 0 0 0 0 0 0 0 0 0 0 2782568.976 0 0 0 0 5714792.776 0 0 0 0 0 3610682.131 0 0 852570.9407 0 0 3980427.947 0 0 0 0 0 636265.41 0 1773299.185 0 0 0 510271.3913 0 0 0 0 0 0 817344.6918 0 0 0 0 0 0 0 0 0 0 0 0 2373960.01 0 601327.7088 0 0 6224733.181 1978438.799 0 2462833.904 7122665.751 0 0 0 0 0 1851336.392 0 0 0 677256.1065 1356705.412 0 0 1463028.33 0 0 0 0 0 0 0 0 0 0 0 0 3686152.754 0 0 0 0 0 0 0 0 0 0 2116860.668 1078931.154 1402682.103 0 950503.433 649758.616 15182523.62 6529273.726 0 1284022.443 1549899.159 1246563.485 0 0 0 0 3003161.263 0 0 1570586.272 1483871.805 2417257.23 0 1298791.111 0 0 3162549.505 1989266.796 0 0 1085507.427 0 868855.2268 513644.4404 743874.9243 0 0 0 0 0 0 C19240 Nifurthiazole;2-(2-Formylhydrazino)-4-(5-nitro-2-furyl)thiazole 2M+H Unique NA 509.0286 25.7 4 509.0347_193 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 546728.1755 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 522997.1891 0 0 0 0 0 0 0 0 0 0 0 0 373382.5385 241954.6529 905688.2815 736177.9185 0 0 0 0 0 0 0 0 0 0 0 0 0 690317.4901 0 264427.6548 0 134670.1308 500530.7019 717828.3682 0 0 0 557443.5939 0 0 0 553027.8172 576611.1664 348113.5566 0 634138.3623 704369.0878 471277.024 982485.1885 139263.119 446357.4795 826805.3871 781684.9027 303749.2625 0 323624.2153 529509.5481 712675.3095 491079.7144 0 0 0 0 C00131 dATP;2-Deoxyadenosine 5-triphosphate;Deoxyadenosine 5-triphosphate;Deoxyadenosine triphosphate M+NH4 Unique InChIKey=SUYVUBYJARFZHO-RRKCRQDMSA-N 509.0347 193 4 509.046_61.6 6707997.981 3025908.059 1722614.667 1667421.534 11531243.61 10504590.71 8195683.687 7707194.315 9947417.002 11794835.89 7932252.865 5546776.951 9406284.992 12900270.15 7664451.132 9720020.343 8265064.145 7392698.94 10242973.2 11729985.63 7982695.075 11326485.3 7612044.96 9293950.508 10660331.16 9870674.311 7962112.063 7840357.847 11028323.35 8567501.313 9772224.932 11006491.64 8225823.495 8078214.254 9497799.381 16226724.6 9567239.11 11095326.8 9560019.806 9793103.99 8694200.317 10475935.45 13871273.35 12461369.73 10461608.28 10778289.58 1594529.591 1750871.702 0 0 0 0 7207735.736 6902046.472 9203887.814 9236811.437 9652594.332 8116973.837 9057299.144 10742495.15 8833274.952 9332726.045 10817340.8 9879871.755 10724024.77 8638300.452 9780029.243 11366086.14 10764168.71 10169371.91 8514104.408 8241382.294 6567136.017 6885228.389 9127285.403 14543396.66 7071154.431 11114042.55 11350687.92 8739076.625 9350512.611 10068247.08 12924168.03 9311265.339 9341323.995 10783770.36 9894976.603 8871443.616 10746674.64 13517721.26 9963854.657 10271221.9 11175733.37 10388000.89 0 0 0 549098.0195 1783171.047 1805417.31 6571205.535 6775074.948 11050439.29 7918716.17 8766579.144 9115728.912 10391486.06 8893246.44 10390326.57 7317236.566 2986514.06 10117009.86 9607992.435 12349298.11 8614648.961 9715787.661 9005294.475 11540352.22 11556280.66 11590353.58 7633677.416 7762868.209 12218625.58 8816203.43 9307741.388 10423361.77 9305268.684 9175248.723 11232036.54 11041555.59 11944292.34 10023810.35 11628365.48 10833450.19 14836396.63 10713897.25 12506856.88 10902170.91 12322939.98 9259926.472 9835094.702 9585381.876 1517465.535 1663942.382 574955.6206 1274701.562 2211441.602 2199472.962 6458593.511 6829251.568 10723147.58 8271708.213 7923108.949 8308977.257 10882481.15 9965186.929 7987696.398 8605911.187 9180066.656 10510209.41 10239356.63 11840109.9 8781080.823 7851021.344 9325172.955 10897409.41 9797776.907 7009592.156 6790763.213 10763566.02 11104636.51 10014344.85 7285700.837 11561521.97 13489209.49 13587983.17 14390188.62 9674496.926 14467637.39 11913693.47 12526761.03 11229699.8 10614252.92 10491321.06 9927426.839 9842016.958 8380004.192 2496574.725 2607056.687 1252410.886 7704717.974 C03175;C06775 Shikimate 3-phosphate;Shikimate 5-phosphate;11-O-Demethylpradinone I 2M+H;M+2Na-H Multiple NA;NA 509.046 61.6 4;4 509.0636_66.4 0 0 0 0 0 0 0 1991684.632 0 4801647.191 10906174.24 6233487.745 0 0 0 0 0 0 0 0 3962207.364 0 0 2380974.035 0 1383979.119 5434738.089 4887200.054 0 0 0 0 0 1006800.164 0 0 7963084.172 0 0 0 0 121981.1086 0 0 0 0 0 0 0 0 0 0 1069596.573 607999.259 0 0 0 1477834.803 0 10646853.84 0 0 0 0 0 0 0 0 3859251.723 3117621.95 0 0 0 0 2495016.132 0 0 0 0 0 0 0 1307479.785 1875415.064 0 5426861.796 4592637.077 0 0 0 0 0 0 0 0 0 0 0 0 0 1309691.822 0 1823122.022 1457919.736 912630.3107 0 0 0 0 15666574.73 848700.0731 2167655.974 1456898.237 0 0 0 0 0 0 0 0 0 0 1249987.518 0 1729651.249 0 938416.7041 1211364.038 0 0 1038664.701 980398.7785 0 4561133.099 1675606.031 0 0 2219284.924 0 0 0 0 0 0 0 0 0 315465.7391 0 0 0 0 0 0 0 0 0 0 0 0 1983150.641 0 0 0 0 0 0 0 0 0 4061641.066 0 5527883.174 0 0 0 0 0 0 0 0 0 5581638.308 890129.9099 0 1410114.208 0 0 0 0 C05623;C10050;C10073;C10108;C12639;C16410;C17763 Quercetin 3-O-glucoside;Isoquercitrin;2-(34-Dihidroxyphenyl)-3-(beta-D-glucofuranosyloxy)-57-dihydroxy-4H-1-benzopyran-4-one;Isotrifoliin;Gossypetin 8-rhamnoside;Hyperin;Quercetin 3-galactoside;Myricitrin;Myricetin 3-O-rhamnoside;Quercimeritrin;Quercetin 7-O-beta-D-glucoside;Bracteatin 6-O-glucoside;Bracteatin 6-O-beta-D-glucoside;6-Hydroxyluteolin 7-glucoside M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=OVSQVDMCBVZWGM-QSOFNFLRSA-N;NA;InChIKey=OVSQVDMCBVZWGM-DTGCRPNFSA-N;InChIKey=DCYOADKBABEMIQ-UHFFFAOYNA-N;NA;NA;NA 509.0636 66.4 4;4;4;4;4;4;4 509.1952_256.7 0 0 0 0 0 0 0 0 0 0 0 0 83729.40075 0 0 0 0 0 0 0 0 0 0 0 169185.319 200496.2953 0 0 0 0 0 0 0 0 0 209477.406 0 0 0 0 0 0 0 0 234613.8917 237966.9251 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163271.6698 0 0 0 0 0 0 0 0 0 0 0 109610.3552 0 0 0 0 0 0 0 0 236009.6864 0 0 0 0 0 274633.3335 0 0 226179.0767 252342.7978 0 0 0 0 0 0 0 0 0 0 135351.8927 0 0 0 0 936864.7363 100919.5827 0 155846.1905 0 0 0 0 122471.5509 0 123917.8585 0 0 0 0 235402.9009 145416.8968 0 161363.596 334719.64 243197.877 142670.6326 134141.1228 200656.5847 0 196337.3782 0 0 0 0 0 139965.1243 204128.2522 0 0 0 0 0 0 0 0 0 0 0 0 130465.6794 25676.95991 89944.62548 0 0 147218.6776 175158.6801 388349.99 125112.1938 0 0 599132.1698 45418.25661 0 0 168462.8243 155617.7634 137939.326 0 266736.9089 440859.5682 514102.8515 149363.0951 0 47525.76202 148664.2259 109522.9816 175678.965 0 336980.2926 495064.6425 284021.2656 292989.8524 0 0 0 0 C01716;C07816;C07862;C09165;C10505;C13182;C19895 Ketoprofen;Mometasone;Tridihexethyl iodide;Chalepensin;3-(alphaalpha-Dimethylallyl)psoralen;(R)-4-Methoxydalbergione;Benexate hydrochloride;4-Methoxyflavanone 2M+H;M+2ACN+H;M+ACN+Na;2M+H;2M+H;M+ACN+Na;2M+H Multiple InChIKey=DKYWVDODHFEZIM-UHFFFAOYSA-N;InChIKey=QLIIKPVHVRXHRI-CXSFZGCWSA-N;NA;NA;NA;NA;NA 509.1952 256.7 4;4;4;4;4;4;4 509.3122_35.4 0 0 0 0 0 0 1845411.901 4544916.942 32667814.07 3546546.878 2339916.988 0 6493155.329 479462.1777 5618148.573 1481967.236 522796.5773 4912635.37 4792558.353 2413566.225 0 865806.7372 340181.7637 6152689.331 0 0 5581358.951 0 2546851.568 0 9156890.9 4666386.761 8553932.386 16135250.07 0 0 5936754.584 1093006.814 0 5578772.11 410556.9047 4923205.64 602543.8031 4482403.046 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9483589.935 0 0 0 0 1913260.255 0 9615929.502 0 0 5267760.708 437728.1362 0 0 0 4678994.203 18246259.8 2509885.073 6406960.666 0 13533309.66 15295948.29 4809219.903 0 6939926.712 12373570.78 0 4120431.421 13899588.38 0 1856515.137 156489.0213 1252591.355 0 0 0 0 0 0 0 0 0 0 3190715.954 18726695.74 16273656.52 0 2299802.318 395935.058 0 13797006.51 0 5278746.451 1205896.713 0 0 584488.7766 2325993.082 0 0 0 0 0 5338286.139 9327590.871 0 1474269.616 0 6099703.898 17052639.47 0 1933956.244 5319057.01 8135740.368 646023.1001 18055455.06 2770701.014 913921.828 4044699.789 0 0 0 0 0 0 0 0 0 0 0 0 1718841.762 2550213.108 16449909.11 4704249.533 2963756.598 7276125.328 0 0 0 4760363.775 0 4472029.844 0 0 0 0 0 0 0 6253270.809 0 0 3220558.016 0 0 0 0 0 0 0 0 0 0 0 1292656.382 0 0 0 0 0 0 - - - - - 509.3122 35.4 4 509.3501_27.6 2307305.208 3351160.311 4270857.174 5200547.534 266976.4715 254398.897 2451485.032 5142483.067 28051211.16 3834961.612 3822317.752 1717150.38 7960013.818 1855659.262 6047887.086 3261055.441 1217418.207 5287947.571 4654065.49 3172989.751 1686743.491 2120385.868 1387038.844 8435141.756 274733.9711 290059.0291 6052213.186 4338472.3 3198238.259 30428530.67 8527156.027 5716240.015 4228386.669 14722490.06 780504.2906 25814369.99 6226064.522 1372377.827 1541974.721 5099099.169 2513056.64 3681200.941 2299779.334 3643967.78 0 0 0 0 0 4620140.178 4660832.21 0 0 0 4850070.249 0 0 4157207.866 0 5958570.323 5729724.313 3965314.569 7026698.384 1775978.619 4749287.777 7566878.53 9270292.006 3263434.354 4701001.991 7620506.39 11279109.07 8632059.316 0 0 6244273.706 0 6508983.482 0 1349958.13 0 0 0 8067463.595 0 20117005.77 2354935.581 10966614.42 0 5518615.729 0 0 13508084.1 0 0 0 0 0 0 7608318.172 0 0 0 2199674.656 0 0 0 7353850.329 6768221.222 11914246.57 0 0 7605856.898 6177776.016 9014965.418 2966201.263 5189910.542 5494352.855 9561851.434 7137845.097 7352514.819 0 0 0 0 0 0 4433625.761 0 0 2016240.947 0 8254054.325 0 9260281.133 0 9860375.345 4313754.476 7735315.211 14665457.72 5802850.369 0 0 851899.7918 0 1502302.525 3263872.441 0 0 0 0 4703600.73 1415798.696 6929962.628 3222264.392 4054207.811 3541259.15 26098355.43 34435540.71 7038379.129 3978731.223 5905483.976 4576444.78 964138.8954 4418945.449 9283240.875 3419251.858 3964335.395 0 0 6238927.75 2136322.344 5414496.291 3231435.31 5978794.864 5737125.335 3672569.21 4232177.326 6131038.99 2282957.028 2772471.824 3012261.383 5354965.535 3874650.253 1373230.351 1797914.776 0 359406.0064 0 0 0 2609713.502 C19902 Contignasterol M+H Unique NA 509.3501 27.6 3 509.3798_39.6 10770636.38 22174599.16 20453989.85 20807117.88 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20326645.93 20744997.11 22826508.6 19517825.97 25688768.81 20640324.54 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19967363.24 17634077.1 16041873.63 19936541.93 19432860.1 19043569.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17615773.13 18095171.03 19924771.28 20526927.52 18836524.94 19468219.39 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17163763.97 20282874.94 20936966.86 14389852.18 - - - - - 509.3798 39.6 4 509.6955_28.7 0 2499070.162 845574.9154 0 0 0 3728729.497 3265416.821 3018073.32 3658784.982 4417703.145 5166443.155 6110605.881 4801755.254 3849663.706 3875655.03 3980638.086 4259736.217 4318590.873 4332349.997 3699670.929 4649017.38 0 5322506.562 0 0 3138370.646 6843167.239 3101975.95 13573799.3 4657767.251 3553985.237 995192.2338 3912763.013 3316009.104 11940547.18 4106019.642 3067030.633 2636654.555 3659505.68 3624130.168 3734572.913 4386978.532 5094537.816 0 0 813622.1499 1543475.758 2993720.102 1154633.972 0 0 0 0 5160185.131 3885439.238 0 4025218.297 5253754.535 3935897.941 5098950.304 5313528.268 8207340.803 2089518.821 4367905.615 7018107.472 6014568.688 3058453.194 4901582.951 1965583.863 10151171.33 6861356.15 0 0 3241774.902 3291725.456 4998942.871 3234115.011 4950115.384 2959223.268 4695899.145 3283926.898 7570191.584 3211606.715 7580673.097 4782939.255 5329065.575 2763087.523 4646012.829 3484408.713 2191128.452 4914931.718 0 0 0 661542.098 1580665.691 1135703.254 0 0 0 0 5663628.392 3066272.01 1779173.508 2295516.876 6048446.525 7866913.895 9045960.024 3819247.413 4423193.398 2593082.975 5027211.919 5878465.865 5066422.288 4507412.319 4721518.193 7397500.411 4841712.606 5040718.778 0 0 3638033.894 2748853.108 3957833.515 2787411.499 2860781.495 6417635.954 4412368.235 3714654.19 3734450.716 3418363.7 7369104.367 6330261.362 2413594.864 6509070.816 2726666.275 3566882.04 8458047.102 4834409.123 0 0 0 0 971511.1877 1854535.996 914133.962 950063.5622 0 0 4668406.983 3784991.235 3274697.325 3154170.361 5325855.525 2886426.485 11214464.19 11963751.23 5317204.473 3260405.504 4895593.648 4493774.173 0 3156417.16 3300622.678 4197020.982 4871089.609 0 0 3942221.014 3481177.629 5652062.608 4467686.448 4953419.321 4195184.006 4187912.006 4400121.494 9297619.582 4305965.573 4861546.343 5580212.583 6286943.068 4206763.042 4099751.349 2413339.467 0 0 1275393.029 779428.6145 2363624.346 0 - - - - - 509.6955 28.7 4 509.8489_30 0 0 0 0 0 0 1997016.61 953365.601 1786066.76 0 1019732.207 1674998.001 0 1434732.463 0 0 0 0 844538.2889 1569657.417 728754.1223 1687007.128 0 625882.9537 0 0 2431420.603 0 0 5007976.197 0 494199.071 0 0 0 2781312.579 1390877.659 0 1337633.443 5454071.525 889184.9074 0 0 761309.2015 705223.2304 0 0 0 0 0 0 0 0 0 942897.1334 520305.9029 0 1330860.677 3726087.713 0 0 695435.118 1002408.94 692280.3572 988691.0998 1209255.013 2899731.737 1239297.049 4176693.962 1632176.788 1016765.112 893277.8152 0 0 1432969.488 2183221.004 751521.276 1443945.528 762553.8796 0 0 0 1643630.306 0 1369129.22 0 1015957.31 1682838.34 1170525.563 1829661.984 1268385.013 2869247.574 0 0 0 0 0 0 0 0 0 0 561493.5782 949546.6577 1054952.056 724846.7892 597346.35 1787141.032 803151.1838 0 0 1039003.464 0 912570.3629 2157423.512 1693707.111 575816.0801 744578.0359 3308583.157 1250000.511 0 0 3310406.989 2459827.432 514039.8242 3017743.37 1088622.54 2656262.824 3907968.388 5902072.777 2475474.119 0 1065539.331 1470862.816 1637652.085 1403781.429 529561.0061 3178444.381 400767.5759 916812.1686 0 0 0 0 0 0 0 0 0 0 1704046.381 1524351.219 1772260.353 726700.4669 675447.2332 1116691.351 2099623.489 2151589.024 3541968.151 743455.4221 668006.5936 1323891.874 0 0 0 1154239.886 2297724.942 0 0 1337819.589 2206442.959 970346.6082 261892.2968 0 853399.488 0 852736.521 1457531.437 4049063.956 1302334.97 764382.8122 1074075.611 1009087.944 0 2426948.779 0 0 0 0 0 0 - - - - - 509.8489 30 4 509.987_71.3 991253.584 2317136.668 550475.1541 576475.986 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 786693.4405 640105.0804 0 472249.7792 390628.1475 502043.1841 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1723013.539 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 450795.5514 372033.894 0 1159139.302 600562.7827 706786.0344 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258005.7384 362746.421 0 231013.5709 440712.7399 764274.4793 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 646047.4148 763049.3512 604701.2386 1834068.767 C18766 Sulfluramid M+H-H2O Unique NA 509.987 71.3 4 510.0319_25 0 0 0 0 0 0 2542440.625 0 0 1495475.08 0 1356517.115 2167054.532 3536088.408 0 1765363.047 987619.5348 0 2111535.898 1533102.653 0 0 0 0 0 0 0 1176678.618 678307.9697 0 1552145.294 379583.0273 0 932404.3212 1586873.396 0 1961837.881 0 647012.2574 600795.8665 1770272.785 1179613.115 0 1244981.739 0 0 0 0 0 0 0 0 0 0 1953168.502 1389214.59 0 855135.0363 2608438.9 0 1186542.962 0 0 0 861933.4818 0 1202955.217 912777.3251 3934424.783 1424703.526 3180899.666 2547538.811 0 0 1751775.344 1172571.509 0 763699.5294 1113803.036 676037.1339 937350.7149 1282092.493 1401350.153 1235499.769 2044003.134 2155837.439 0 940151.4661 0 1551970.611 1336618.307 1681941.347 0 0 0 0 0 0 0 0 0 0 1318004.325 1221423.16 777219.1368 850472.3771 978545.3512 1977435.22 1218596.847 0 0 1434971.946 1891134.967 3286720.721 823165.8478 0 979461.4645 2294916.054 2274349.566 1025702.759 0 0 0 762884.9588 2789780.272 1216281.425 0 0 2249026.544 0 0 0 0 1739025.082 1402678.726 4373189.278 1495778.629 1044412.484 0 0 0 0 0 282560.3901 0 0 0 0 0 0 2586356.846 571686.282 2746581.754 0 1097824.186 981415.6936 0 0 579577.3958 1239139.365 806839.0677 959215.0611 0 3281223.985 1091806.334 1142016.526 2025602.947 0 0 1738888.187 1829405.557 0 1099559.226 1273540.072 3967081.365 0 0 1974601.056 0 2012641.197 0 1382337.076 1075129.191 0 0 0 0 0 0 0 0 - - - - - 510.0319 25 4 510.0653_49.9 719262.2268 249132.0041 0 0 2042830.826 3332195.059 0 0 0 0 0 0 0 0 0 7074080.247 0 5257586.261 0 0 9173028.508 0 1157412.274 0 1333137.384 941146.7665 0 0 0 0 0 0 535121.321 0 864114.2763 0 468708.8967 0 0 0 0 756066.8652 0 4783249.121 1166723.602 771739.1252 0 0 0 335991.3671 411029.4122 1126503.705 296324.8929 1187385.876 0 0 458344.653 0 0 0 0 0 0 5194401.644 4363603.245 9924448.739 0 0 0 0 4054782.437 0 2456319.52 427086.2527 0 0 9782597.256 0 655232.7986 0 0 0 0 0 5847690.418 0 0 0 0 0 480902.4344 0 799817.4024 823055.6695 654116.3859 499910.7441 1661841.055 227209.2991 344212.5064 340411.323 364186.3312 508091.1893 0 0 0 1647430.808 0 1532656.274 0 0 0 0 4069659.597 0 0 6096963.337 0 5735084.488 0 0 163938.604 340229.585 7464244.46 0 7210546.357 0 0 10194365.53 973013.281 0 0 0 10087156.94 0 0 0 0 409534.0503 0 0 858005.9588 2050229.809 587880.3045 305464.8722 0 0 0 0 98455.42887 676194.0094 0 0 0 0 0 0 6017766.906 6889651.07 0 299649.469 4842510.47 0 0 0 0 7376549.742 7189539.024 447521.7284 347694.1578 0 0 8279876.114 2642865.584 0 0 0 0 0 0 0 9289377.415 3740015.152 0 8487617.42 0 0 845744.9776 0 0 0 0 C18569 Indoxacarb M+H-H2O Unique NA 510.0653 49.9 4 510.0704_60.6 5843862.987 2076025.834 2079451.211 1959389.407 15158443.36 13887314.94 7310661.331 7035290.186 8640351.62 6887852.149 6718665.913 4867695.104 7687897.996 9600137.433 8145078.949 9023945.831 10514618.52 10189477.01 7728814.473 6558949.489 6486297.075 11999589.9 11144917.83 9194815.916 15764826.24 16482769.58 9595719.462 5416364.805 9477155.525 7828804.57 9654129.49 8298722.097 11991330.45 10655902.95 10293675.55 7413320.22 8743138.225 11883996.68 8973178.454 10778780.09 11435309.72 14849374.63 9257728.961 9532529.209 16555863.7 16187027.74 2027985.222 1796603.387 1782827.723 122675.9804 3992554.259 3608509.299 15286117.73 14065489.35 8365756.949 5987269.758 6600526.196 7008887.663 9013339.645 4165444.583 7502807.139 9501748.626 11328104.7 8589366.071 9536147.06 8482724.826 6175228.744 8250970.19 5758930.186 7709274.553 9569598.709 11268250.76 12075499.29 14363234.86 9103801.02 8884110.268 11584447.96 7604904.743 8764142.245 8084162.756 7485587.852 9569702.921 9485051.942 9893119.299 11820711.11 7584894.891 8069218.763 10576239.81 11403282.05 12341057.19 13804667.3 11650749.53 19003946.92 18414847.58 4131807.282 3993751.925 0 0 1546713.777 1771677.072 12841214.84 12209899.86 6494899.916 8955843.264 10127546.89 11303798.8 8007419.811 11428234.28 8911283.727 5145261.103 14217363.13 5235812.931 11635266.39 6694301.185 7947247.238 9360828.11 9496232.618 7770361.9 8228485.984 8445171.137 12044090.15 12090314.93 9108790.084 12817038.93 8153500.206 9599885.778 9139673.223 13205155.76 9748054.644 7493964.576 10840458.45 10860231.6 11039815.54 11610331.68 10731304.64 9398611.688 8364194.505 12452770.85 9226862.669 17980726.78 15270147.01 13421345.8 1802550.393 1855887.397 0 0 102873.3834 490018.9355 10321810.46 9779336.03 11141407.8 8875503.354 7648856.905 8303129.374 9831707.992 12174152.18 10953391.1 11728770.6 6316563.028 6304490.594 13881297.17 9936946.907 10321006.99 11905929.44 8892644.77 11836838.45 10355605.41 9934548.102 10091183.84 14608487.94 12573137.84 9229320.238 8683483.799 7085215.296 10965256.05 14206377.13 12569587.71 8997024.388 14704019.83 9862770.154 9291136.08 10975669.9 12112994.28 7795368.551 10911666.61 12235101.95 11920253.54 406936.8555 359308.2925 0 4622337.183 C05381;C12138;C18569 3-Carboxy-1-hydroxypropyl-ThPP;Succinate semialdehyde-thiamin diphosphate;Delphinidin 3-O-glucoside;Mirtillin;Delphinidin 3-glucoside;Delphinidin 3-O-beta-D-glucoside;Indoxacarb M+H-H2O;M+2Na-H;M+H-H2O Multiple InChIKey=ZWUKRGPVMMTMAF-UHFFFAOYSA-O;InChIKey=XENHPQQLDPAYIJ-XERONKFZNA-O;NA 510.0704 60.6 4;4;4 510.3116_37 0 0 0 0 0 0 0 791120.7276 2965842.323 0 0 0 615964.3341 0 0 0 0 0 0 0 0 0 0 0 0 0 645651.8393 0 0 0 0 0 636572.6754 1079369.884 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 583946.265 0 0 0 0 0 0 463966.4001 0 0 0 0 0 0 0 0 668980.6486 0 550518.4816 0 881588.2579 1013568.978 0 0 0 0 0 0 687000.3342 0 0 0 0 0 0 0 0 0 0 0 0 0 0 456502.1741 469245.7532 631390.3068 0 0 0 0 1405257.885 0 0 0 0 0 0 0 0 0 0 0 0 427167.6649 0 0 0 0 0 1315551.419 0 372179.5316 0 0 0 869110.3638 0 0 693913.9797 3998011.353 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1561099.223 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C10010 Mucronine B M+NH4 Unique NA 510.3116 37 4 510.3302_44.1 0 0 0 0 748973.8501 1148316.081 2034358.77 6595177.578 8881826.856 3626436.066 1604474.13 1048053.96 0 1806201.938 7559360.047 1703034.645 1651881.263 2308506.3 2126588.515 2385159.667 2255623.297 1204420.868 1313211.937 5141096.602 813324.127 829215.8935 3746162.359 3083076.872 3593976.246 0 11578492.27 1360093.75 1796126.387 7994326.627 1481349.029 0 5436294.178 1923896.434 2497079.788 3802679.549 3464614.819 2615540.123 3307734.334 1993165.574 1665066.658 789242.412 0 0 0 0 0 0 686285.553 744383.0986 1192082.09 1179718.924 949775.9283 2698734.828 7485740.626 1063171.089 3197121.295 2507671.56 2110748.943 2653197.007 4795020.134 4717245.183 2497986.393 2982997.542 4854815.336 3713418.593 1535366.417 1489243.816 1033945.128 920084.2643 7002049.514 2711940.91 3094652.227 3660402.6 815616.5853 1874215.956 5967336.416 7051345.588 3161221.745 6770450.049 3408677.969 2069024.427 3206088.333 4693714.917 2063193.753 5838481.282 8921522.816 6850159.587 675065.032 501483.1847 0 0 0 0 0 0 629277.7741 621251.7564 1934543.351 5193420.869 6528380.736 1791399.474 1804793.613 3570408.018 0 0 991563.7124 1892806.048 4623540.341 4553335.47 4283769.252 2771205.716 7735478.076 3468662.883 5348786.048 7733204.483 590582.326 588586.9972 3499828.546 5095809.856 2126556.149 3688762.412 1827100.197 1683487.81 4675187.406 7390379.064 6177055.245 2622786.243 3937889.504 2185039.936 5381298.853 5338936.408 2651043.121 2946668.513 3757141.408 2224699.435 401440.5418 248072.9446 0 0 0 0 0 0 859904.7701 939294.9039 4124901.668 1043896.951 5091199.57 4144925.244 3595609.533 4923217.861 0 0 0 1336623.043 2204784.453 1560802.327 0 0 0 2807998.923 6180751.399 910426.1657 695417.4192 1618535.167 3108730.471 3192153.575 4390781.025 3216977.423 1496795.756 6380551.852 6018376.998 2012561.657 3375155.284 3466272.818 2313249.498 10746280.76 3608479.719 5431541.199 4054380.095 480484.6083 545076.5889 0 0 0 0 - - - - - 510.3302 44.1 4 510.3563_31.1 54921964.39 109516153.5 93577262.09 97682261.21 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9887857.1 0 0 0 0 0 11179373.94 0 0 0 0 1309844.404 0 0 0 0 0 97844573.69 88049332.53 132537299.3 119097405.8 124797092.2 119467547.7 0 0 4573283.125 4374556.753 0 5325580.59 7602999.544 5657727.147 5689208.939 5190570.712 4737083.694 0 4911806.175 4853229.854 0 0 5041541.943 4421473.855 7068007.064 6522344.13 0 0 0 0 6316428.049 0 5140127.025 0 5097897.894 3555719.218 6215021.505 0 6072930.824 0 0 0 4942516.364 4425975.712 0 0 0 0 114146462 105787182.8 105910638.3 126461584 117023110.5 113483629.9 0 0 3323277.807 3822112.348 0 1759415.23 4700512.081 5013665.286 10112479.09 9236676.191 0 1725625.561 3175820.79 4819765.896 0 3464949.139 0 5933740.904 3112568.338 9183251.851 0 0 3828114.144 0 3328786.411 2502284.841 3833759.639 4230864.407 0 0 3670272.33 3828460.544 5147901.652 4021466.557 0 0 3762811.646 4198691.204 4317318.239 4633663.6 0 0 96396836.39 99455307.3 123252058.1 120174541.4 103552869.5 114219110 0 0 571608.2217 1325735.208 1297317.084 1481668.836 3153638.054 0 20397456.1 16790096.3 3723856.493 0 2586781.555 1469679.088 16053435.32 11235971.49 19670727.4 2738634.678 2416675.025 0 0 2157816.439 0 4976285.476 0 0 1395837.448 0 2046083.452 8452878.433 0 5695622.005 0 6155937.516 1880292.179 1344188.173 0 0 0 104100253.6 105703300.1 131744855.7 88210704.27 - - - - - 510.3563 31.1 4 510.3678_24.7 0 0 0 0 0 0 0 0 0 0 0 606352.6465 1852535.794 1067417.569 0 220754.2461 0 0 1162722.518 0 0 1538859.341 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1649404.212 0 0 0 0 0 0 0 0 0 0 0 797388.8549 448944.8943 0 980872.6299 0 0 1031111.893 0 2237140.411 834027.8448 0 1079964.533 0 890401.7043 500734.5782 0 803917.4824 0 0 0 1605761.157 0 955866.3722 0 0 0 0 0 0 0 947593.0308 0 0 0 1851013.681 334067.3611 0 0 0 0 0 0 0 0 0 0 0 0 595171.4697 0 0 129513.6134 0 2412620.017 0 0 0 0 0 1200893.588 0 1578392.133 0 1266214.351 0 0 0 0 0 0 1671136.078 1083444.088 0 1044844.501 0 0 0 1902555.306 0 867466.3142 0 1123195.183 0 2011403.969 807686.4334 1540675.355 0 0 0 0 0 0 0 0 0 0 895602.4672 579618.3183 0 737046.3767 0 0 0 0 1206537.001 0 0 858213.8757 0 0 4011777.416 0 962245.7545 0 0 2347993.816 0 1060819.543 0 710700.4335 0 1107826.206 0 0 573864.4102 1202770.595 1005707.694 0 0 0 0 0 0 0 0 0 0 - - - - - 510.3678 24.7 4 510.567_57.9 0 3178720.841 6136867.387 0 0 0 0 0 0 0 0 4425784.285 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2752731.424 2263169.552 2950602.883 5381835.878 5234789.145 2398187.143 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4520761.325 5906292.552 5001636.496 6553297.36 3990520.233 3856368.71 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2903464.643 2391939.122 7407871.717 7394666.836 3644905.53 4718217.914 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4502277.985 3340166.694 7030691.202 0 - - - - - 510.567 57.9 4 510.6201_56.6 1291608.972 6643386.66 7659738.414 5398813.393 2481888.678 3688994.1 2225528.802 2883860.049 2885621.605 3182800.131 3181549.71 3518954.627 2129806.725 2038004.193 3177163.051 4448244.178 3474753.352 2751549.145 2321948.282 2249066.191 2667585.324 4202864.409 2421364.395 3357342.099 4149889.186 3477320.852 1961359.017 2258475.663 3348417.854 0 3014353.303 2387232.263 2481546.831 2862195.147 3388800.831 0 1789637.224 3634862.281 3155096.183 3050947.035 3246283.818 4523317.21 4161561.036 4031789.963 2977783.467 3368627.076 6660702.885 7844268.403 10942728.49 9872201.897 7827516.271 7411827.286 2378572.34 2802423.172 2431416.661 3396259.823 2988804.084 3494838.962 3675510.694 1579780.184 3681381.928 3933286.653 4820746.004 3036268.545 2408338.461 2831152.791 2783605.297 3524976.924 3037854.585 2850752.454 3639605.188 3781911.728 2400777.697 2310793.416 3581418.714 2991568.221 4135251.989 1432239.793 3148332.231 3711001.238 3724412.779 2585478.306 1596513.624 2584735.426 2748075.443 2294990.781 3936167.918 3423981.821 2880375.774 1698392.6 3079645.966 3084003.363 2067360.806 2957840.211 5575842.85 4869154.107 8411424.129 8314255.007 7283700.925 6991520.682 2560823.299 2020015.23 2206955.865 2586781.368 2482453.774 3204600.043 0 4551142.955 3539150.893 1549711.182 3370156.337 2646181.487 2966375.97 3028838.207 1909559.263 4480731.005 2312655.205 2699403.577 2832215.901 2673847.307 2728335.624 2569345.917 3012631.742 2947074.283 4332386.71 3033625.87 3057951.085 3772366.335 5174508.409 3016280.628 3194252.154 2237195.106 5036178.48 2224888.289 3025036.215 3136991.793 3172101.456 2532689.057 5288269.394 3808736.018 2086259.596 2888068.515 4477021.291 4859239.383 7171781.348 4622469.43 3914947.914 3919303.562 1828138.439 1860127.075 3317817.583 3049509.22 2535714.014 3500490.487 2538669.381 2677299.792 3664321.911 2884998.191 2481457.968 2181201.864 2592210.895 2612490.04 2872427.61 3189467.598 2948848.388 3098574.153 3622860.933 1677046.092 1751940.217 3132439.6 3313767.336 2823469.743 1823954.447 3364682.401 3500274.249 5244943.821 4388008.26 2487452.952 4005536.134 3272535.409 3164905.469 0 3532159.154 2864079.986 3206586.371 2724340.83 3077100.61 7907879.418 9083513.785 9035913.373 3880330.549 - - - - - 510.6201 56.6 4 510.6929_25.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6003465.487 0 0 0 0 0 504613.1365 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1379953.359 0 0 2055753.863 0 0 0 0 0 0 0 0 0 0 0 0 523313.7606 0 0 0 0 0 0 1063392.99 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340587.8594 656000.2289 0 0 0 0 3388730.351 0 0 0 0 0 0 0 0 425302.7725 0 0 0 0 0 0 820719.9704 0 0 0 0 0 0 0 0 0 0 0 2904662.784 0 0 0 0 0 0 0 0 0 0 0 0 0 1149733.534 0 0 363013.1757 0 0 4477509.629 5624908.486 0 0 0 0 0 0 0 913683.5204 0 0 0 778484.1408 0 0 0 0 0 0 0 1197156.266 444297.3682 0 457711.3519 0 0 0 0 0 0 0 0 0 0 C02817 Chlordecone alcohol M+Na Unique InChIKey=MBEIHNKADVMCJM-UHFFFAOYSA-N 510.6929 25.3 4 510.7083_54.9 13232374.61 13140027.47 12979031.94 13916765.02 18013451.74 19213055.5 20802926.7 21898888.96 21236870 21657657.09 20279820.29 22523062.53 20478725.8 22193966 24418123.88 21172780.7 22849399.63 22146109.96 24707320.56 22756336.12 21068973.03 21743364.82 19110451.91 22752646.66 18470344.06 19341308.93 21964239.74 20094859.78 21928419.08 25217582.06 22030103.46 20758351.76 20304322.85 23973388.65 21467548.53 38210467.93 20199281.65 21415340.15 23416987.53 21473842.37 21935647.76 20943684.57 20142803.86 22184958.7 19325474.11 20808138.76 14962122.64 14612855.16 12821470.16 13118470.07 13545358.53 13258274.73 21082264.64 20024094.98 25073094.63 21780435.73 20576326.52 23805121.08 24346447.41 22784061.87 23809499.97 24850865.87 25022766.83 31245808.62 22068287.33 21402210.66 20075768.62 21213099.85 21099457.92 21056537.39 26174934.17 22180500.58 17403935.26 17932572.25 22477997.21 21252838.83 22630161.07 21373636.68 22386278.85 21784719.59 20569562.62 21319307 21085147.64 21247067.82 21726007.89 21804469.81 23754018.6 22312433.1 25056786.69 22282326.64 21289641.03 20595023.51 18634333.81 18995919.87 12081846.97 12053411.79 8694729.257 8566117.17 12659894.37 12091900.38 18479101.44 17900837.74 21859157.46 24932956.65 21832172.97 24808207.53 24669198.63 28359068.79 27758344.66 17207385.18 22321823.14 21133645.37 23876515.72 22853892.36 22126842.78 23261938.55 24037159.44 21253419.66 20986761.07 22390696.15 18405241.45 18558850.29 22286990.64 24571819.24 21008602.55 20752980.69 23780805.94 22147562.87 21304341.73 19736703.9 23001940.35 23990549.55 25142230.42 22805146.49 20368867.57 22201457.64 20874948.18 20160911.11 23254700.83 21736879.28 18323526.18 19519734.34 11866118.16 12125938.82 11239593.69 10462764.03 12822125.72 12618667.67 19073596.53 19999046.75 21900288.68 24216793.25 21761868.21 22548395.89 21677877.49 24058692.6 22452938.8 28332702.26 24595342.17 23805721.13 21305098.64 21770993.5 20614378.13 24542982.81 19532222.76 21363679.61 24363396.26 19102605.31 18475963.56 22302691.05 21318699.56 22524710.87 21519630.87 20433205.99 21480623.41 26598201.45 21268072.15 21863028.4 28463701.72 21442187.78 20628564.92 23928285.83 22431540.32 21161434.21 19990861.82 20046993.84 21308499.17 12637603.58 13090879.58 8223702.958 17286749.6 - - - - - 510.7083 54.9 4 510.8149_60.1 7795199.092 3730557.912 11355592.24 8716883.372 13358237.74 11715763.17 13554452.83 17078481.32 13036708.4 17254313 17084071.76 18251577.01 11388920.11 14746494.46 13156935.1 15853585.7 11686620.88 11536244.02 17409740.02 15424940.74 16215139.65 15806668.99 10188187.51 13713953.54 9932332.349 10193556.58 11103485.28 16956556.28 13718369.17 26509443.17 11944249.18 14451599.23 9662949.369 10585842.56 13649352.46 11480205.56 9937829.155 12168401.23 13668226.6 12927157.3 13464114.53 11047071.97 15009218.09 14950063.56 9315004.306 8894132.776 10527217.25 8224200.653 2372170.141 3247456.59 4359199.929 4582195.301 8495177.347 8146261.969 16946585.95 17318352.08 17149043.41 17971378.08 16159624.81 14077798.8 18368307.79 15932633.5 16615689.16 13336788.19 14879355.5 13955170.17 16402160.6 16355826.03 17552440.16 13113313.36 14226995.15 13758452.24 7182041.197 7230807.969 14081615.18 18027930.56 12771008.33 12959020.86 13510529.69 13913085.89 14453297.85 14331246.1 12558702.02 15096504.27 12700929.26 14867555.57 15327058.26 13069899.44 13999048.92 13778657.66 11520658.95 12272699.43 9576823.533 9250724.988 2897049.637 1765528.473 2771519.647 2187739.874 6917931.017 6194658.509 7648035.744 7847153.019 18611479.13 13159553.98 11947286.09 14213435.43 16282996.45 15723890.5 13897365.28 4577683.325 7663596.001 18572697.47 15820605.59 16848666.74 14232459.21 14149473.82 14318503.22 17464806.54 15830810.83 15716521.04 7346548.378 7574233.413 14520014.6 11641022.76 17559286.17 15260432.02 17046506.55 13440704.41 16074943.46 17125778.91 14911901.16 13371561.21 14466111.49 11511673.17 14661683.39 15703746.1 14902518.71 11938236.43 17401088.3 10630278.52 9721781.408 9039163.299 4483713.883 7093481.115 2421418.471 3494260.452 7529127.827 11710099.11 8420267.504 8426734.78 13649898.12 9008192.987 14248833.16 13056256.29 13238974.3 13309771.01 28266495.94 19311752.18 15868091.61 15993763.38 13282077.58 15562586.5 11109151.13 9531626.206 5225678.271 12032543.47 13315580.96 9115209.616 8355343.619 11661239.57 13063793.79 12766028.57 8979588.98 16567259.88 14865740.23 15271372.97 14855353.03 15777366.79 15186502.07 13646279.13 14818279.4 12539292.11 13386788.1 16238972.01 12125684.6 10515252.16 9699862.254 12074267.11 12500234.5 3008661.323 10588285.04 - - - - - 510.8149 60.1 4 510.8576_17.8 0 12960.70725 0 4397036.432 0 0 0 0 83816.26365 49247.75369 0 70327.23817 4978476.658 0 0 0 0 0 0 0 70695.13 96953.7936 0 0 74288.30934 65865.39688 0 0 0 0 0 0 116214.9975 164245.7181 131002.2336 0 136177.8261 0 142127.2894 120921.5876 67713.05417 0 0 148449.4268 151530.5635 150938.589 74715.29614 47871.14824 4214360.205 173142.4206 1045763.887 203950.0704 210527.5049 182496.0823 179481.8844 265386.2301 224165.9635 228734.9133 0 5629654.964 253239.5744 269659.1137 286477.2319 0 189478.1259 218189.486 0 0 250286.2665 7786227.072 246242.5289 240027.3453 242395.8747 257087.6994 0 0 227288.9985 0 214744.2051 177407.5091 218682.7825 196613.7181 0 0 262663.3919 165169.3715 247395.9075 0 301919.2968 350273.3906 257480.2482 240477.4011 0 188737.7399 1505020.632 1684641.176 211244.3587 1289096.11 139576.979 158636.522 158535.2656 126051.3712 0 0 159073.3873 154833.3878 166461.2232 123570.1246 233159.0724 8156850.221 200635.9342 0 220230.4521 0 238006.2406 203373.3764 222213.0059 172275.6037 134518.5976 2477226.727 184447.1143 229687.8446 197749.2914 220089.3964 0 154752.4936 0 170536.6578 197101.7683 81803.21363 0 164400.9222 190947.8916 190749.8213 132667.6587 0 201301.2282 189091.5844 137098.1389 296294.9887 168959.13 145653.8489 2325200.576 182218.1759 143058.5731 1473058.58 2520507.603 0 31710.04816 41407.0035 63858.44385 2202040.748 58402.28216 69669.27898 56914.79397 0 0 0 106152.2326 76097.7351 0 0 0 0 4851560.577 75652.35495 75917.85044 0 68362.69464 123487.9162 0 0 3734746.907 0 0 0 0 108224.2185 466267.5671 42044.83816 76351.00048 77137.29519 36553.68475 49311.22728 0 45130.22532 92820.89362 0 0 41427.89662 3592731.788 - - - - - 510.8576 17.8 4 510.8862_65.3 0 0 0 0 635716.7365 321078.1535 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142354.6566 0 0 408185.504 0 0 0 0 774148.3175 0 0 0 0 0 968554.3663 544241.1832 0 0 0 512753.5453 397303.8422 0 0 310137.7091 0 0 0 0 212148.3215 283111.9944 122251.4473 0 0 0 0 0 0 0 0 0 0 699253.2798 995688.6869 0 52839.72662 0 0 0 0 0 679303.6807 0 59164.47156 0 0 282324.8449 0 213000.7779 0 283706.6911 0 0 0 0 0 0 0 0 0 0 0 791785.1594 0 364425.3551 0 219219.1825 495487.4601 0 61428.74957 0 0 0 0 0 0 0 1224618.238 64972.58519 0 0 0 983252.0028 0 235970.2035 27623.01898 30400.93614 0 0 443363.8591 35079.68247 0 0 0 210928.1806 706309.0633 0 0 0 0 0 0 0 0 0 0 0 272171.4582 0 0 0 0 23817.96327 30028.924 0 0 0 0 0 0 0 0 27230.97802 0 312796.1176 227324.3814 0 739162.5444 0 636891.4358 0 0 0 643316.4922 0 0 0 0 0 0 0 0 0 262934.4465 0 0 332599.2658 0 0 93211.63607 0 0 0 184061.9454 0 672427.3137 68556.07944 0 0 463945.7151 246446.741 - - - - - 510.8862 65.3 4 510.8918_61.9 4736264.352 1441240.669 622959.9076 544972.7285 9352985.067 10203970.71 36850645.22 8962696.716 10916442.35 10942387.18 9374067.829 9338852.296 7297998.979 12551011.93 8031725.097 11204585.59 10341054.94 9873361.223 11930111.76 8378586.753 9962389.172 12988877.28 8883456.158 10381669.79 11679613.85 8279047.807 10746204.34 9000852.486 13165571.35 12989622.07 11867133.66 10454356.13 10760652.79 10766273.99 13105709.55 7789468.569 11010445.49 11894446.86 10830171.09 12181093.02 11840028.01 14921371.87 10736798.07 9635161.506 9476588.458 10314704.68 0 909862.6967 1547384.163 0 3833352.361 5379302.424 7626890.514 10087468.34 12972114.06 7918230.048 8000683.322 10119886.63 11546653.15 7468734.258 12355330 12720271.09 13134220.44 18616958.2 11956233.65 12599788.84 9443753.471 13939723.46 9665534.903 6011196.244 13371379 11480962.45 8147725.033 11563741.98 10629761.69 13781483.92 13977422.17 8565310.876 11172242.29 11424783.16 12041033.32 12217499.57 13371068.83 7725652.589 13870892.55 9754275.506 11255153.36 12165508.77 14921727.78 16900782.12 14414072.18 12308687.67 15276756.82 10534485.04 4797649.224 5253674.165 0 2670822.69 5430378.633 4134084.539 9664208.963 8542515.612 10237779.4 10967520.86 9804641.755 11445114.29 9927153.23 11091452.06 13048178.77 0 9934378.336 8669872.014 11600155.7 11650041.17 10609587.47 11154976.96 11024604.98 10905104.59 11330697.32 11161017.84 7440620.828 8262748.938 11988008.84 11058614.52 8312194.338 11487675.85 11094696.39 8289736.188 11069708.63 11003067.37 11595154.11 11194110.83 12397570.22 11906089.87 10098523.61 40290378.08 11827640.52 8885105.933 10133825.14 14650160.31 9264267.835 11353039.46 3454105.813 3429945.29 2901205.083 0 0 0 6261562.04 8198019.36 14886873.54 10556027.63 9890010.085 12198339.06 13870521.01 12700247.48 14505327.07 11643766.06 9415369.536 12047285.21 14550870.45 12232979.69 11574358.44 12783861.79 12496868.5 13170052 14780367.45 6367638.019 7576377.682 17837712.94 16324607.09 10230562.72 3998634.77 9754529.014 17278514.26 10303990.49 16978870.29 9185221.877 10881622.25 14003541.1 10384706.25 13560373.41 12882227.12 9460664.893 10640452.34 11603529.25 11005926.06 0 0 0 3810744.594 C18945 Thicyofen 2M+Na Unique NA 510.8918 61.9 4 510.9186_73.3 0 0 0 0 0 0 0 0 0 825518.8596 473073.3537 0 0 395012.6346 0 0 0 0 413278.3218 0 0 1467650.829 0 0 0 1439190.588 0 421837.8309 0 0 499261.6366 0 781241.8411 1723556.686 0 0 0 0 274225.8262 2434372.343 0 0 1716949.272 1633832.067 1349586.657 1369402.148 0 0 0 0 0 0 0 0 0 167969.3657 0 0 0 767250.2522 0 0 0 0 1334946.364 0 0 0 955282.2452 3119398.541 602793.332 3700173.878 952495.7395 621814.1039 1183447.408 764787.8563 1196724.731 1284757.131 1127215.763 1669720.165 1738960.625 3260150.186 442286.0803 3166596.465 246138.7703 2828804.811 948235.6521 535042.6589 1362545.427 1621878.771 1166338.604 476514.5847 1491193.808 0 0 0 0 0 0 0 632404.7074 514764.9289 616580.5114 0 660508.9289 614422.2291 858406.9533 0 934866.6847 0 775401.6372 556583.6964 1646762.017 556440.4004 1135620.877 717778.4386 674908.487 745341.7242 781344.7804 2875019.172 862235.1151 902000.9268 920803.1311 0 2682091.517 572127.8021 1699735.247 996868.6035 3200736.193 883044.8939 2940286.211 735949.9844 1373515.261 1328097.189 3462999.61 1466152.097 1184435.792 0 1870024.215 1237716.68 1568139.582 1267803.379 0 0 0 0 0 0 515850.5603 724447.8493 1222396.173 244259.4773 383233.4438 3414959.447 660939.8149 996868.1764 838339.947 3236690.401 415781.164 0 1030752.302 1051827.166 811491.1969 3169952.104 661991.5966 0 0 893055.8999 901648.3022 873034.1455 0 838036.7412 709949.8664 607828.9647 933611.437 2012699.126 0 493339.304 4082937.909 587041.8223 930744.845 0 1396742.274 1557291.924 1904085.699 1564282.321 1312528.06 0 0 0 468965.7509 - - - - - 510.9186 73.3 4 511.0737_60.8 39186879.87 17100562.88 17283676.64 16765037.27 115241906.9 111272976.2 49362832.44 49940867.67 46881628.06 45891851.24 48510393.63 36696029.37 54318419.52 63504411.18 56142480.26 54908579.24 72344884.48 69569832.77 48199086.99 45101881.13 47564241.87 77761941.65 77404466.72 65045168.21 113407431.9 101531648.3 61987545.44 36629301.48 55581545.8 64280918.64 57842727.39 61660126.15 79810584.85 74581258.89 70613621.07 46800050.64 59228462.8 79458258.39 62375255.55 72153246.11 77450991.56 95004245.69 63392438.57 63715866.3 113064507.5 112346752.2 17949372.07 17148906.49 14655463.21 5060694.241 31747781.36 31990748.18 101211351.9 101593421.3 52916915.39 40957821.12 44617415.43 47431217.67 51563761.92 29916717.24 48995242.52 62684873.95 68616254.73 59163975.32 61583427.89 49929573.75 27028857.49 48974764.98 40919592.07 51444814.25 67987628.82 71678975.22 96231620.04 98438874.71 62596375.27 63774626.71 83379902.99 50465290.79 61957569.93 59949495.74 50919975.62 66116149.41 63386442.01 65429328.55 78194967.74 46791477.58 57115251.67 74691619.37 78131339.73 81538940.84 94261608.18 81572570.76 130346757.7 128840953.2 31519072.35 35075472.77 3103822.057 755995.3661 16401800.63 15663936.35 85181669.28 82770511.28 44238543.94 61148716.4 69443776.44 77724627.22 46544853.96 76947409.98 61316264.12 27639502.88 99696977.67 33373253.76 79659004.37 44259243.31 51784785.3 63635219.01 63859158.02 52892634.39 55008512.4 55494351.19 80079195.19 82137727.5 61430021.46 86561475.56 52719279.59 61682954.84 62162005.99 87656897.77 68693322.88 50579749.99 74296425.96 72873127.93 70866634.87 78773775.12 71223633.31 66510538.41 58164428.77 87502371.67 63772121.86 124355318.1 108822914.9 105675910.4 16082531.89 17272930.33 843895.1119 3812865.608 6163059.021 6705260.03 70844308.03 71341164.44 73911689.32 61413136.95 53276584.88 59162796.96 65101580.18 83748507.7 79121105.38 77726570.82 44284387.21 44712380.68 90961807.83 67948838.05 71081406.23 78771338.38 58620951.52 81699094.94 73131659.55 69624256.59 70626291.81 97320873.31 81016759.29 61715039.95 62005528.51 47580394.84 76478699.59 95793361.45 87659127.86 64340316.31 100341514.1 71532508.13 68743114.52 79449167.46 82080339.33 45985514.46 76924756.23 85466746.91 86590790.51 7688027.871 6346046.677 4295349.141 33595955.8 C03293;C14021 N-Adenylylanthranilate;Ticarcillin disodium;Aerugipen M+2Na-H;M+2ACN+H Multiple NA;NA 511.0737 60.8 4;4 511.1623_96.9 0 0 0 0 2096611.29 1661410.538 0 0 1007259.761 0 462236.7946 755096.4995 0 115967.3788 0 954071.7285 0 0 0 818717.384 0 318323.0223 0 0 782521.6336 1517371.591 578054.1051 265665.0586 0 0 401169.7524 0 0 340643.2689 0 602133.0903 0 0 0 226595.8858 0 228860.9175 124695.3379 131444.7451 1003954.871 516895.4547 0 0 0 0 0 0 0 507541.5124 0 0 0 0 0 0 0 0 284513.0143 0 0 0 0 0 328288.2627 322991.9809 0 0 0 0 421849.5412 0 0 0 0 0 0 0 0 0 0 0 0 236029.5009 0 0 0 0 298731.5099 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 617346.5877 0 0 0 0 0 0 0 0 0 0 0 314641.4794 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1881255.612 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2075580.28 0 0 0 0 552156.2877 232515.0999 0 0 0 996700.1417 0 0 0 282232.9709 0 232583.2676 0 0 0 232582.312 C00120;C04194;C09973;C11289;C12564;C15207;C19966;C20572 Biotin;D-Biotin;Vitamin H;Coenzyme R;Flavonol 3-O-alpha-L-rhamnosyl-(1-6)-beta-D-glucoside;Flavonol 3-O-rutinoside;Tremulacin;17beta-Estradiol 3-sulfate-17-(beta-D-glucuronide);Estradiol 17beta-glucuronide 3-sulfate;Aripiprazole;17beta-Estradiol-3-(beta-D-glucuronide) 17-sulfate;Estradiol 3-glucuronide 17beta-sulfate;beta-D-Glc-(1-4)-alpha-L-Rha-(1-3)-beta-D-Glc;alpha-15-L-Arabinotetraose 2M+Na;M+H-2H2O;M+H-H2O;M+H-H2O;M+ACN+Na;M+H-H2O;M+Na;M+H-2H2O Multiple InChIKey=YBJHBAHKTGYVGT-ZKWXMUAHSA-N;NA;NA;InChIKey=VRMSCBRLZUCJBX-QXYWQCSFSA-N;InChIKey=CEUORZQYGODEFX-UHFFFAOYSA-N;NA;NA;NA 511.1623 96.9 4;4;4;4;4;4;4;4 511.1742_78.8 0 0 0 0 0 0 0 0 4217835.518 0 0 3182518.836 114605.5132 0 0 0 0 0 0 0 0 0 0 555328.0646 0 0 0 0 0 1400258.473 0 0 0 501329.3371 0 19153711.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 577199.6366 0 0 0 0 0 0 0 0 1902566.97 0 2677036.071 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1381878.528 1191190.528 0 0 0 0 19221662.77 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1467365.795 0 0 2193023.444 1334784.131 0 0 2055837.644 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220420.7739 0 0 0 2058976.072 7580683.487 422358.1159 0 0 0 0 0 0 0 0 0 0 0 0 0 5185306.749 0 0 0 0 0 0 0 1656160.334 0 0 5328493.733 511049.6302 0 0 0 0 0 0 C02079;C07022;C12425;C18764 Staurosporine;STS;Glyburide;Glibenclamide;epsilon-Rhodomycinone;Rhodomycinone;Quizalofop-P-tefuryl M+2Na-H;M+NH4;M+2ACN+H;M+2ACN+H Multiple NA;InChIKey=ZNNLBTZKUZBEKO-UHFFFAOYSA-N;NA;NA 511.1742 78.8 4;4;4;4 511.3337_38.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2496079.666 0 0 0 0 0 0 0 0 3408864.243 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7349883.361 0 0 6854728.352 0 0 0 0 0 0 0 3899171.876 2388462.354 6240925.585 0 0 0 5607998.668 3964385.966 9279652.525 0 4945722.502 0 0 5022538.212 0 0 0 478212.5881 0 0 0 0 0 0 0 0 0 0 888256.3249 8130706.099 0 0 0 0 0 0 0 928493.1579 0 0 0 0 7304652.974 0 0 4583768.595 0 0 0 7939696.82 0 0 1567410.657 0 0 0 5220741.86 0 0 0 0 2821429.121 7517087.452 0 0 0 0 0 0 0 0 0 0 0 996060.5569 975873.399 0 0 0 1914388.118 3008774.803 2170853.153 0 0 0 0 0 4212347.75 0 0 22698626.72 0 0 1059295.44 1094261.077 0 0 0 3018365.441 3289964.761 0 0 2399087.984 0 0 4355569.797 3465583.075 0 0 4036088.338 2594039.63 0 1073498.682 0 0 0 0 C10831;C15803;C19798 Zygadenine;6alpha-Hydroxy-castasterone;44-Diapolycopenedial M+NH4;M+2Na-H;M+2ACN+H Multiple NA;NA;NA 511.3337 38.5 4;4;4 511.3579_30.7 17105639.46 31686920.54 28218453.69 29672779.86 1255514.467 995200.2782 2247953.249 3034741.755 0 2155789.825 0 906157.2851 1838524.143 1478046.976 0 1515997.783 1423428.977 0 4649383.322 0 0 1421084.44 587888.7529 0 1081061.234 823862.5358 0 3405568.535 0 0 0 0 0 2352949.146 2346619.943 0 790036.1718 1098769.635 0 2278315.115 3527446.666 1822703.17 0 0 1021429.565 1145583.942 28573757.65 29638410.37 36157208.97 27373783.41 30949866.91 29111796.23 1287050.359 1373402.866 931041.2189 0 1089795.025 1526741.161 0 1552839.359 1832785.622 0 3921768.341 0 0 5060752.29 0 0 0 0 3771301.347 0 1344090.576 1357342.559 0 0 0 0 1340687.878 0 0 0 0 0 3080241.604 1579598.554 2074410.558 0 0 0 0 0 1154203.765 1320615.428 27147885.19 28330648.49 26540794.27 32278498.46 31654961.83 28760011.79 968827.5264 1061792.962 820847.1015 0 3944806.238 0 3035128.067 0 4553528.142 2861205.23 0 0 1316255.742 885215.379 1232484.991 3596338.29 0 2847964.006 4051770.669 0 1421820.939 1035018.763 0 1065895.697 596572.6039 714035.3998 0 0 1228568.86 1269106.303 0 0 3893148.548 8473734.702 0 0 0 0 0 0 1051086.65 1047110.602 26705511.34 27164956.97 31140433.85 28974966.79 25382329.91 27331252.83 926407.5591 1058493.053 1049513.775 625176.4199 3030742.342 890227.0463 0 762807.3379 0 0 538145.394 410852.9126 1686782.257 0 0 0 2065653.344 0 3350787.581 906139.9299 817847.2197 1654484.454 0 1017196.623 0 0 0 804122.0222 0 0 4110197.033 0 0 5368475.758 0 0 0 670687.2266 638052.4629 26830541.22 28200964.01 32448378.52 25270930.05 C07180;C08148;C08450;C12065;C14673;C17447;C19900 Tripelennamine;Hydroxyprogesterone caproate;Primolut depot;17alpha-Caproyloxypregn-4-ene-320-dione;Falcarinol;Panaxynol;Tiamulin;Cholesta-57-dien-3beta-ol benzoate;7-Dehydrocholesterol benzoate;(3S9Z)-19-Heptadecadiene-46-diyn-3-ol;()-Falcarinol;12-epi-Scalaradial 2M+H;M+2ACN+H;2M+Na;M+NH4;M+Na;2M+Na;M+2ACN+H Multiple InChIKey=UFLGIAIHIAPJJC-UHFFFAOYSA-N;NA;NA;NA;NA;InChIKey=UGJAEDFOKNAMQD-ZHACJKMWNA-N;NA 511.3579 30.7 4;4;4;4;4;4;4 511.7987_54.6 3238015.386 0 0 3549564.135 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1571876.789 1470656.848 1039769.095 626806.6324 0 708707.0488 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 668814.9795 786189.1402 2097314.982 1041449.157 959490.9122 1684055.886 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1584661.368 0 0 0 0 0 0 0 0 0 0 1004129.806 753318.2116 772988.6305 402933.5604 178496.4952 1233500.276 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4197784.403 0 0 0 0 0 0 0 0 0 0 0 1107423.747 1848221.916 558959.27 2635793.601 - - - - - 511.7987 54.6 4 511.82_59.5 0 0 3529477.926 0 0 0 650061.8526 610346.1676 0 663749.7854 590378.8001 0 0 2175127.249 0 506605.3877 0 223858.0842 254736.0554 320347.6705 353393.355 977782.0422 0 0 0 0 1118313.184 0 255101.3838 0 0 598178.3539 0 0 1405780.845 0 3686721.068 1316499.573 292839.0027 113173.3688 463873.7217 1390145.474 0 0 0 0 0 2710291.143 0 0 0 0 600236.0379 0 1144534.821 0 1678535.525 352138.2484 750800.0264 1264183.917 0 783287.0447 0 830115.3936 603979.0996 241628.2307 0 4258772.025 1200279.07 1055331.358 0 871261.0065 318605.8402 238346.5685 851703.5035 417152.0259 2021905.696 0 0 0 724077.6958 668912.9462 939092.5769 585830.044 0 0 0 512914.9958 248747.9287 1293079.428 1489805.599 338496.9877 0 0 0 0 0 0 0 0 425407.668 1290172.638 0 740216.8861 0 1287548.123 984085.8141 2499753.116 0 0 0 1158387.399 2295992.853 1191115.468 1920529.596 0 0 4942898.244 1384813.146 937776.1792 362813.1762 0 795214.7522 459603.5365 334269.8628 497908.1984 181375.361 0 0 0 983326.9955 0 185548.461 359602.6664 0 0 1357789.48 1442387.7 0 0 0 826975.408 0 0 0 0 0 0 555084.5445 304592.6968 0 0 0 134627.3946 0 2746582.417 0 0 0 0 0 0 0 0 0 0 0 666254.3235 548476.3512 0 0 1722145.386 1996489.891 617663.0043 0 0 511648.2419 0 0 0 0 1054018.785 0 694517.3219 0 90884.70853 134787.4005 0 0 0 0 - - - - - 511.82 59.5 4 511.913_13.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165938.8232 0 128424.2749 105318.547 0 0 251483.8088 0 0 0 0 0 0 0 0 0 0 0 0 0 157168.8453 213947.495 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151057.3787 0 0 0 0 0 0 0 0 94826.54604 0 84959.25444 122480.2269 76539.2237 150349.5269 0 62396.57764 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124225.8696 125164.5746 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106627.8747 55271.34986 23478.4376 0 0 0 0 0 86736.57687 87699.29259 71590.87559 0 86544.98901 89083.92617 0 0 0 0 0 0 0 0 0 0 0 0 0 84007.644 93871.67668 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 511.913 13.5 4 511.9842_60.9 140843.6345 128752.9826 1400034.924 204891.3878 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5083173.313 0 0 0 0 0 6787914.545 0 0 0 340580.3604 0 0 0 0 0 0 0 213981.0022 116814.5376 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1051314.724 0 0 0 0 0 0 0 0 0 248510.5547 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178006.2021 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7314930.809 0 0 0 213274.4166 203894.1706 0 0 0 0 0 0 0 0 0 0 0 0 0 3939699.328 0 0 0 0 3684046.685 3607488.237 5236948.628 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 97103.63258 0 0 0 C13745 Pyridoxalphosphate-6-azophenyl-24-disulfonic acid;PPADS M+H Unique NA 511.9842 60.9 3 512.0658_60.7 4101575.898 2237819.162 0 2662406.914 10840300.71 10526496.66 4672291.291 4599145.633 5230516.419 4471851.802 4124878.474 3081697.824 4936930.243 5987939.746 5385371.924 5655455.412 7006043.097 6565899.487 4795487.011 4258650.254 3789733.847 8028996.322 7279679.317 6409506.406 10879251.73 10952438.3 5997443.267 3270693.007 6215609.977 5893361.214 6203000.542 6155757.421 8088729.707 8121265.503 6778183.207 5345139.886 6037364.385 7496431.206 5861211.903 7134428.583 7520165.666 9315381.556 6087974.462 6102426.121 10888909.07 11097582.41 1480751.706 1103723.969 981391.2679 503802.2488 3100917.739 2918007.014 9535198.542 10015146.42 5070885.96 4290130.603 4597372.766 4761612.969 5795498.366 2611948.8 5596379.073 6063960.447 7686498.131 5848446.669 6543130.611 5771262.737 4289332.764 5607748.273 3857992.294 5163979.088 7468315.253 8800228.874 9349550.279 9739645.054 5946176.044 5497305.816 8126811.724 5006390.955 5893449.159 5539495.375 5215671.345 6408662.963 6180718.274 6814372.319 7854429.619 4935861.289 5478807.305 7373862.14 7740015.901 7906668.651 9047957.765 7652358.324 12628319.32 12203286.17 2556141.086 3424314.669 542151.2038 0 821212.164 1765456.317 8289307.712 7800754.62 4368836.077 5897970.116 6853667.188 7323863.552 10916149.24 8091921.704 5858965.604 4114559.229 9469309.685 3618984.813 7520592.954 4205612.857 5379241.695 6297695.648 6259542.033 5121816.498 5837876.041 5527016.454 7934999.559 7758508.151 5539030.016 8297665.149 5260470.472 5789648.718 5934379.175 8120516.796 6373717.339 4896440.822 6912284.401 7034636.324 7120940.826 7349927.507 7008366.632 6076922.624 5727688.195 8145411.316 6180851.821 12265616.92 10211881.36 10219132.33 1810759.547 1219020.403 0 0 0 0 6789007.599 6794221.075 6973326.281 5973411.008 4633271.246 5298697.645 8768664.531 8112565.235 7556044.114 7513686.897 4121740.668 3651438.984 9328504.753 6567451.177 6633078.466 7749390.408 4515974.39 7991131.08 6663823.804 7169444.496 7093968.998 9555300.38 8469675.456 6019819.415 5767911.83 4221399.462 7268437.068 9246379.731 8531232 5412803.705 10052191.58 6273889.647 6772116.377 7342458.68 7861702.61 4856133.353 7636299.118 8169374.521 8390009.485 0 0 0 2741544.246 - - - - - 512.0658 60.7 4 512.3348_43.4 28081599.04 37142257.21 32785898.51 24328570.42 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26782557.69 26686484.16 30586669.8 30379220.32 35234420.18 33499239.34 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7069971.213 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30258771.48 30063663.21 23323759.23 27137497.05 30390152.59 29624966.81 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27032277.15 27781163.85 24668492.51 25329753.47 27591491.83 28462907.68 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27289674.31 26257112.18 25995902.06 41412665.94 C09990 Thiobinupharidine M+NH4 Unique NA 512.3348 43.4 4 512.355_26.9 0 0 0 0 0 138641.122 0 1514692.11 2877109.961 1666340.104 0 2330223.308 4267433.112 2715557.207 2773813.203 2363572.646 1094858.916 997263.8354 2243930.151 2206383.527 1997683.688 1994401.615 0 2436092.11 0 0 2463636.888 5339384.184 0 0 4485522.432 1139958.219 0 2764757.001 0 0 2342110.063 889161.6299 919834.1583 1920399.204 2764535.008 0 3300767.458 2237514.097 0 0 0 0 0 0 0 0 0 0 4750390.108 2904665.785 0 1417672.379 0 1908229.232 3811995.291 1418323.968 1883240.486 2628172.25 0 3858436.07 3070437.007 1976579.946 3524576.121 532456.1224 5910484.14 1760618.29 0 0 2252698.874 2937268.486 1991617.305 1923456.021 1729663.145 616549.9707 2734017.727 1704248.291 3426852.21 2550525.543 2460212.722 2853283.907 1242834.452 0 1716462.549 1204707.805 557182.6659 1415743.588 0 0 0 0 0 0 0 0 0 0 1365683.909 5641043.135 4111577 970728.3706 2589827.93 5268643.463 5753580.317 3198239.41 1789376.473 1448025.352 1628375.529 1532213.053 1862025.058 2743146.439 1361862.386 2227780.419 1058480.642 0 0 0 2688734.944 2168185.707 3714989.331 3560458.753 2821124.695 1658983.135 450083.965 3116194.574 786750.1783 3546138.616 5598958.801 6156140.305 4464345.105 51897.73882 2404564.97 2539784.381 0 1673342.396 0 0 3248650.942 0 0 0 0 0 0 0 2366284.587 2088704.79 1329583.73 1019936.71 1990752.266 898352.7663 0 0 2091067.736 1854180.777 2357625.395 2287212.227 0 8269641.013 13512541.6 1472537.612 2293931.115 0 0 1889880.708 1435497.089 3703484.826 1720995.078 2194569.01 1927762.594 2681404.015 1448502.299 5559374.93 2305805.277 2819989.333 1940719.032 3728156.369 1482914.576 1265239.497 1084980.404 1062095.255 0 0 0 0 0 C09869 Lucidine B;Serratanine M+2Na-H Unique NA 512.355 26.9 4 512.3794_26.9 0 0 0 0 0 0 0 0 0 0 0 1158216.453 0 0 0 0 0 0 0 0 0 0 0 1279447.135 0 0 0 0 717015.6176 0 0 0 0 0 6970060.128 0 0 0 0 1164931.706 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2540767.577 9921795.731 0 0 1109790.927 2511355.736 1587190.352 2382538.865 2769361.232 2227456.944 0 0 1388999.669 1973045.907 2577970.795 0 0 1012974.212 847064.9298 1665380.084 0 3289162.285 655408.4718 2285867.848 0 1853815.316 0 2057795.451 503851.8602 1370844.036 1605398.005 0 869083.3679 0 2399730.223 0 0 0 0 0 0 0 0 0 0 2639261.808 0 0 2047708.956 3192271.865 5529628.69 4538799.191 0 0 0 1383155.483 3355005.516 3062858.611 2018584.097 3204610.378 4295303.385 2576344.023 690090.512 0 0 0 0 0 0 0 1813343.733 2954722.684 0 1393845.086 0 0 0 0 0 0 1268910.228 0 3043059.999 0 0 0 0 0 0 0 0 0 0 1881371.258 1354916.828 0 0 1755538.03 1718780.294 0 0 2125045.651 0 2000329.859 0 0 0 0 2351462.423 3073483.063 0 0 2203634.933 2145051.779 0 2271382.622 2300481.974 1535588.182 2792877.182 1736707.472 0 2200858.134 1991847.931 1302870.873 0 1903308.937 0 0 0 0 0 0 0 0 C09043 Auricularine M+NH4 Unique NA 512.3794 26.9 4 512.4157_16.8 0 0 0 0 0 0 1449662.883 0 0 1179987.481 0 0 0 0 0 1039262.882 0 0 0 0 0 0 728835.3058 0 0 0 2333305.165 0 655751.7916 0 0 0 853190.4432 778386.1974 0 0 0 1468393.256 771575.2604 0 0 3178219.286 0 0 177719.1408 44288.97086 0 0 0 0 0 0 210868.7242 81534.58347 0 0 1162567.725 0 0 1664939.129 0 0 0 0 0 0 0 0 0 0 0 142394.7674 102872.0167 254481.3995 0 0 0 0 0 278263.5704 0 0 0 0 0 0 0 1772518.235 0 0 0 0 103120.7078 118899.3304 0 0 0 0 0 0 115188.1567 53597.70062 30604.40092 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1287180.288 0 151338.6354 96789.98764 942687.5431 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245215.8841 202230.0603 0 0 915877.0998 0 0 541346.2088 0 0 0 0 1516335.693 909015.0653 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364679.0311 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1185705.824 1661925.492 374949.4475 264336.994 0 0 0 1652158.792 - - - - - 512.4157 16.8 4 512.5637_58.8 0 3171706.578 1681465.972 1785807.152 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4336026.276 6336339.79 0 0 7598719.681 0 2292190.54 2976387.177 5070002.65 8288052.754 3676995.79 4187180.309 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1983511.731 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7422177.205 3476539.812 9734845.821 7490398.923 3219352.853 3532313.146 0 0 4455104.184 0 0 0 0 2978745.314 2245025.599 146587.8755 0 0 0 0 0 0 0 123402.1417 0 0 0 0 0 313008.4171 0 0 0 0 0 5693722.073 7409410.243 0 0 0 0 0 0 135670.1315 3643240.46 228330.034 0 4720649.335 2974725.15 2079399.968 5937860.6 6037737.863 3633102.081 3247318.593 0 0 760002.9732 0 0 0 759535.6394 0 0 0 0 0 1175359.472 791174.3895 1681703.591 0 0 0 0 0 0 854626.2992 0 0 0 0 771973.3585 1006376.979 5329942.619 0 808082.8792 766558.2542 759909.6745 9359376.41 0 0 860284.036 0 0 3505770.712 3279417.252 7715230.278 855741.2602 - - - - - 512.5637 58.8 4 512.661_55.9 0 7040904.944 0 2353592.38 0 0 0 0 0 937192.1077 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7648385.082 5472288.283 3872941.254 6823659.541 2870165.113 4047196.133 697788.3095 0 917377.6089 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1120947.939 0 0 0 0 0 0 0 4769795.045 10645329.45 8520717.38 4681225.443 3287365.353 1344938.994 0 0 0 1225468.04 0 0 0 0 0 0 0 0 0 0 0 0 1510777.511 0 0 1013349.184 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 770867.6497 0 4252427.632 3388260.378 10113055.92 7714063.314 5564229.34 4124193.694 0 0 0 0 0 0 0 964820.9976 0 0 0 0 0 0 0 0 0 0 0 0 822145.7994 0 0 0 0 0 0 0 0 0 0 0 0 0 1433949.667 0 1264938.957 558195.2083 544578.3272 0 6218430.319 8153379.975 0 - - - - - 512.661 55.9 4 512.7058_55.8 5676335.138 0 6307791.74 6146595.288 7768380.628 8064439.423 9439563.472 11605111.04 8523796.672 9456079.331 9022567.001 9280452.919 7739278.848 8717601.351 9899721.973 10306731.12 9380849.147 10739837.35 11211455.25 9565542.471 8918942.574 11450159.73 8508438.249 9620901.71 8290847.499 8281521.339 9175892.623 8833369.527 10618489.71 7422300.844 10107769.18 9496098.183 10528429.58 11394211.46 11276942.87 7708365.554 7776226.659 10659809.63 10155132.32 9467813.759 10164802.74 10352671.45 10461923.65 10219867.63 7960750.909 9948424.823 0 6537810.768 5463897.784 6505045.678 6165194.375 5976639.073 8310926.511 7998828.498 9914144.438 9907052.782 10446763.23 10334841.25 10140988.29 9261401.943 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79704.51657 101334.4749 60143.36512 78733.1261 103340.5047 105906.099 101473.7169 76002.09341 186552.7486 169477.6582 80940.46699 84832.87299 88445.37881 93879.83178 0 77473.10333 80026.42537 82935.16871 80352.34623 79949.72423 55583.30518 72170.57632 232514.6694 84887.3898 92194.76668 73348.46987 82753.446 74354.78887 87370.14679 47859.6181 77351.56152 66294.79677 55208.29559 41557.6162 69332.50321 56503.28635 43524.85142 54635.4877 88352.01899 63464.43813 94411.43052 55632.4188 154360.1133 89991.48826 88679.71989 150746.0773 103255.1741 110908.7106 88261.49122 61430.6987 266909.1319 111439.3352 87230.6323 66957.23447 55618.26881 108141.4229 64745.97698 73152.03567 79403.11524 95855.69425 68305.021 106778.5216 60546.00275 94531.70543 81520.78984 161476.915 49701.00036 71909.73089 65811.40689 59120.39128 72434.56687 77168.06004 98333.55041 108053.6286 71992.0581 79680.64799 89668.93281 50464.77822 61057.65351 53713.16564 40243.66175 33072.83285 26625.902 55522.3133 32816.29166 69964.44216 39787.15127 200791.1807 94930.49765 120466.7137 79594.28946 185669.5093 169237.367 68663.48277 68428.33779 27275.32487 41006.73465 43079.18094 72640.33915 76185.47993 117197.4059 62336.23345 73489.50314 43141.53399 114187.0217 84714.10895 57268.19869 154428.5176 96355.63473 126516.0163 109617.283 138377.8914 107278.5152 90511.35734 40872.51707 60153.87671 40286.50408 128407.216 39071.67644 41358.13108 120244.2507 49960.20988 63929.93513 61464.876 117251.8327 77215.8905 57221.1697 67155.91284 69216.20556 23954.76076 95676.42239 35968.52815 37710.15761 46141.59739 104028.8029 69500.35953 54535.83281 54886.94903 112893.6736 71940.50098 51473.91336 69584.06935 63018.4286 112605.3397 59658.87421 117206.1248 62256.20412 62403.16137 70900.17386 52976.0397 50222.91651 61616.289 78241.99073 82736.27832 116218.8139 103517.7079 127597.7697 34230.15408 72001.88819 58133.03009 269580.3323 121978.5151 101909.5491 74702.46021 125041.8297 92805.64039 115220.8068 170068.4154 71012.71707 60843.36826 65006.53699 61421.43112 67398.77782 43327.55205 40486.99859 65831.07878 - - - - - 512.9175 10.8 4 513.0231_25.9 0 0 0 0 0 0 0 1128252.395 0 0 0 826606.4619 0 0 0 0 0 0 1422336.429 0 0 0 0 1025954.136 0 0 0 1669888.609 0 0 0 0 0 0 0 3703755.933 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1017686.056 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1165026.501 663190.171 0 0 977483.0963 2363477.079 0 1685444.502 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1303391.857 4983938.264 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1328227.166 0 0 0 0 0 0 0 0 0 917564.7411 0 0 0 0 0 0 0 0 0 0 0 0 797715.7793 0 2700732.18 0 3121894.882 0 0 0 0 0 0 0 0 0 - - - - - 513.0231 25.9 4 513.0523_93.7 0 0 0 0 0 0 0 0 464019.3814 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 830483.6328 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 972853.5698 1146046.441 0 0 0 0 0 0 757112.9091 838390.1105 0 284456.8831 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 686060.1184 694802.4294 0 468985.8497 0 193835.1687 0 0 0 0 0 0 291406.6667 0 0 247439.9411 0 0 391500.6552 0 0 0 0 0 0 0 0 0 410672.3177 0 0 0 0 374710.3111 0 0 0 575711.6046 0 346532.1376 0 393068.782 0 0 0 0 427711.3024 0 400606.2513 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 618467.2357 678936.5138 0 624648.5151 0 875791.6051 0 0 0 0 0 0 342131.5747 0 637935.0839 0 197927.6054 0 0 910051.004 0 0 0 0 0 0 0 0 0 0 460472.9385 349562.5585 0 0 0 0 380091.9841 0 0 0 534520.0754 493151.3034 0 0 0 667232.7728 0 0 0 0 353249.076 0 0 0 0 C08106;C17111;C17112 Cefoxitin sodium;Caespitol;Isocaespitol M+ACN+Na;M+2ACN+H;M+2ACN+H Multiple NA;NA;NA 513.0523 93.7 4;4;4 513.0688_60.8 27954472.86 10435429.62 10545246.75 10308916.16 73109783.54 71547922.81 33421150.8 32384036.35 38207545.27 31970029.52 30119838.61 24730479.15 41505110.14 42538485.76 37031615.15 42682991.94 46501353.56 43991313.77 35877825.51 31050372.41 31933247.77 53192193.22 50278876.31 43946192.35 71509065.91 73902853.29 41144320.01 25217881 43806413.31 43057332.54 43285439.56 41021920.04 52359809.51 54186132.83 45870742.79 34677891.59 42367467.09 52520057.98 41018592.67 49375763.73 50014493.29 64466971.95 41732716.78 42911290.67 71960089.82 71683537.12 10717061.16 10511503.24 9032914.858 1834386.465 19495292.34 19811506.79 65904914.72 64430061.29 37254156.46 28052658.79 29609841.84 31892719.12 39007361.25 21805124.95 33641952.29 42494321.56 57605901.91 40657857.8 42251841.42 40334598.71 28561985.47 35845903.26 26934079.59 32298812.58 50496353.83 55283091.94 61907054.78 62314752.76 41156160.94 41005228.69 53706998.39 33132551.13 40060605.94 37776604.61 33913200.72 43117603.03 44091252.33 44643000.23 52467245.71 33695606.32 36735485.24 47499749.39 49778155.56 57859467.92 59327027.77 52082144.08 84828748.03 84644072.45 20116291.72 21358794.81 762288.7533 516811.7767 10692082.4 10526273.04 54873244.32 53395395.11 29528671.56 40744339.82 47765069.98 51371142.09 36136075.81 54838385.02 42049284.52 26387581.14 65791402.25 22725939.59 55087351.25 31738704.92 36175947.97 42623722.87 41854194.85 35805117.65 37855497.05 37086504.29 52792141.54 52340218.27 42157137.58 57994438.33 43212471.66 41767211 41142707.25 58050139.29 44146544.53 32240152.81 49084312.26 47777328.99 49540898.28 50989810.3 50251972.59 43853580.86 37728153.9 56204236.04 42449578.47 80981915.99 69942332.25 68190060.53 10342525.04 10874723.86 578564.5402 3469451.473 5044634.3 5226649.071 45541214.27 46275059.93 49245863.05 40647486.12 34891633.32 38167909.01 43885512.31 54676824.24 52748259.87 51136554.4 31530399.16 32402374.23 62354503.08 46738658.47 48396153.14 53504167.73 39258168.82 54589570.88 46954968.76 45041423.02 45821253.24 64423963.82 56700441.64 46252418.63 40454021.04 34147636.77 55124949.79 63416229.89 57509029.99 42623802.76 45958827.3 46283006.19 46282393.52 51532872.4 53917835.65 36314231.37 50496978.12 55426728.01 55221089.77 5798789.664 6255529.857 3637709.028 24706551.7 C03187;C03319;C03442;C06622;C07277;C11909;C11912;C11922;C11927;C11928;C11932;C15189;C18029;C20682 dTDP-6-deoxy-beta-L-talose;dTDP-beta-L-pneumose;dTDP-L-rhamnose;dTDP-6-deoxy-L-mannose;dTDP-6-deoxy-beta-L-mannose;dTDP-beta-L-rhamnose;dTDP-L-dihydrostreptose;dTDP-4-oxo-26-dideoxy-L-allose;dTDP-D-fucose;dTDP-alpha-D-fucopyranose;dTDP-3-oxo-46-dideoxy-D-glucose;dTDP-3-oxo-46-dideoxy-alpha-D-glucose;dTDP-3-dehydro-46-dideoxy-alpha-D-glucopyranose;dTDP-6-deoxy-D-allose;dTDP-6-deoxy-alpha-D-allose;dTDP-4-oxo-26-dideoxy-D-glucose;dTDP-4-oxo-26-dideoxy-alpha-D-glucose;dTDP-4-dehydro-26-dideoxy-alpha-D-glucose;dTDP-4-keto-26-dideoxy-D-glucose;dTDP-4-oxo-26-dideoxy-L-mannose;dTDP-4-oxo-26-dideoxy-D-allose;dTDP-26-dideoxy-L-erythro-hexos-3-ulose;dTDP 1-ester with 26-dideoxy-L-erythro-hexopyranos-3-ulose;3-(4-Chlorophenyl)-2H-1-benzopyran-2-one;3-(p-Chlorophenyl)coumarin;dTDP-3-oxo-26-dideoxy-D-glucose;dTDP-(26-dideoxy-alpha-D-erythro-hexopyranos-3-ulos-1-yl) ester;dTDP-alpha-D-fucofuranose M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-H2O;M+H-2H2O;M+H-H2O;M+H-2H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;2M+H;M+H-H2O;M+H-2H2O Multiple NA;InChIKey=ZOSQFDVXNQFKBY-CZRCVJRHSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 513.0688 60.8 4;4;4;4;4;4;4;4;4;4;4;4;4;4 513.1269_82.3 2178258.016 0 0 0 0 0 0 0 1951327.505 1804540.349 2133022.536 2864077.418 4779536.887 0 1477246.471 0 1636996.491 0 0 891782.973 0 1809703.618 2654066.82 0 0 0 2171294.053 981924.284 3207737.675 0 1166192.741 999216.9164 2083306.325 1406684.215 2166925.051 2711953.001 3275131.605 3190206.656 0 0 0 2993300.505 1570714.321 1675808.322 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1088439.902 0 1371471.821 0 0 0 0 0 0 0 0 0 0 0 0 0 2904975.899 0 3697781.464 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1167646.722 0 3101961.375 0 0 0 0 0 2860804.472 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1056465.527 0 0 3254397.162 3612607.706 0 0 2103170.595 0 3247297.104 0 0 0 0 0 0 0 0 0 0 0 0 713184.9143 0 0 0 0 0 0 0 0 0 4240049.866 0 0 0 2842069.951 0 0 0 0 0 0 0 0 0 0 0 0 0 2650039.823 0 0 0 0 2562019.357 0 0 0 0 0 0 0 0 0 2098605.148 C08133;C08604;C08647;C10694;C16298;C16426 Calcium gluconate;Chrysanthemin;Cyanidin 3-O-glucoside;Cyanidin 3-O-beta-D-glucoside;Cyanidin 3-O-galactoside;Cyanidin 3-O-beta-D-galactoside;Haplopine;Heliparvifoline;Cyanidin 5-O-glucoside;Isopentenyladenosine-5-diphosphate;Isopentenyl-ADP;N6-(Dimethylallyl)adenosine 5-diphosphate M+2ACN+H;M+ACN+Na;M+ACN+Na;2M+Na;M+ACN+Na;M+NH4 Multiple NA;InChIKey=RKWHWFONKJEUEF-VAUQHIPYNA-O;InChIKey=RKWHWFONKJEUEF-WVXKDWSHSA-O;NA;NA;NA 513.1269 82.3 4;4;4;4;4;4 513.3384_43.5 7045975.878 9185848.798 6952714.166 4043243.184 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6402730.867 7497896.236 6696078.326 7547772.465 9023857.808 7705889.417 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7029143.051 6648878.582 6031902.992 6334458.999 7761442.875 7455091.681 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6548814.739 6453148.987 5807919.793 5889409.597 5860957.816 6131282.156 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5885609.469 6030969.369 5923281.854 11950480.63 - - - - - 513.3384 43.5 4 513.3572_25.4 0 0 0 0 0 0 0 174110.5516 0 0 0 142401.7653 695949.2729 0 0 526949.2753 0 181181.4184 0 0 0 0 286580.8752 0 0 0 0 0 0 20413766.52 0 0 488584.7315 0 0 7629891.224 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2925603.198 0 0 0 1662219.785 0 0 2705843.165 0 0 0 0 0 0 0 0 1584565.444 0 0 0 0 0 0 624305.5049 0 0 1208610.215 5668399.876 0 0 942061.4504 0 1356092.049 4375819.17 0 648481.3792 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10178588.92 0 0 1970630.303 0 0 0 3391606.723 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2529057.551 1682249.72 0 2959720.135 0 0 0 0 0 0 0 0 0 0 0 0 0 0 595059.3109 0 652110.0616 0 0 0 15650448.87 18869281.59 0 0 632556.2503 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C17734 Acetoxolone;Acetylglycyrrhetinic acid M+H Unique NA 513.3572 25.4 3 513.3711_26.1 0 0 0 0 0 0 2806722.622 3793822.154 6673583.82 4268909.39 5098758.674 5141594.293 8381263.7 5999698.818 6199277.621 4777506.478 6258037.857 4168013.112 9256149.236 6076340.229 5192440.425 5916200.754 0 7511431.718 0 0 4738466.211 11711510.85 3232152.977 32987135.75 10028967.24 4349938.339 574984.7789 4936639.757 9228226.546 23749792.87 6510170.701 4440564.282 4168880.796 6819181.053 6028386.986 4387814.372 4645042.568 3602033.892 0 0 0 0 0 0 0 0 0 0 14477902.52 2350563.051 0 5793308.967 9595932.624 6109924.638 7072098.46 4905080.042 9991200.886 2195432.355 5890309.607 14627620.48 6052383.597 3087701.128 10209350.02 2182721.138 19516905.68 12242774.45 0 0 4168319.29 11010823.63 10464375.95 5331193.222 5676140.974 4062929.389 8595330.202 5062787.348 11612418.21 6068860.969 7336635.432 7983607.219 7612673.705 2783983.563 7684781.582 3949602.395 5874724.172 7884512.696 0 0 0 0 0 0 0 0 0 0 5638490.557 11253948.56 3687043.146 2352629.036 10335217.57 19284763.6 19977776.87 9020580.752 7305888.993 2859490.869 7209742.215 9631341.86 10024814.24 6612943.858 4327875.543 10940456.61 7150493.601 9315225.836 0 0 8116709.918 7990288.146 7617475.329 5972465.881 4045836.78 5626024.626 7773106.083 2313441.253 3892029.05 3072079.243 10586669.58 13195122.62 3800324.214 2865026.351 5861784.463 6752881.743 9692081.1 9295922.018 0 0 0 0 0 0 0 0 2243105.587 0 5527167.484 4792334.022 4363165.772 4977916.398 5302047.652 4408832.179 21554891.28 33668759.5 6955999.746 5093498.507 5310202.427 5433500.776 0 5356420.053 7100733.402 5606757.638 7418035.206 0 0 6580238.333 4622237.676 7573781.663 5364797.921 5913472.356 5586239.512 7467626.929 5449371.169 10857668.54 5250480.348 6434468.195 6447678.43 7872148.908 5376224.654 5468298.285 3600709.952 0 0 0 0 0 0 C02453;C08630;C14239 Phenolic steroid;Lupeol acetate;3-Acetyllupeol;3-Deoxyestradiol;3-Deoxy-17beta-estradiol 2M+H;M+2Na-H;2M+H Multiple NA;NA;NA 513.3711 26.1 4;4;4 513.3869_25.5 0 0 0 0 0 262878.0429 5887126.619 1105652.935 0 0 0 1180176.377 3196094.343 1170380.914 917388.8514 1251951.955 0 658457.0298 0 0 1120629.895 642806.1035 0 0 0 0 805854.1398 0 519416.0452 0 0 1981607.157 0 796442.9871 0 0 0 565051.9698 0 1506428.653 0 1273049.861 863034.631 8060704.75 0 708684.1718 0 0 0 0 0 0 0 0 3623679.782 919067.3311 0 1523634.938 2112121.757 1337218.906 2410896.014 2881262.722 0 1956462.091 0 4193057.073 1696189.815 2035799.754 0 763942.8465 5327087.422 0 0 0 0 0 0 0 1357235.668 2748607.266 1753057.222 777265.1401 1795978.844 1300409.145 3164320.066 0 1061046.962 0 231559.7073 0 0 3337742.517 0 0 0 0 0 0 0 0 0 0 1539855.034 0 888819.0186 908091.5167 1996265.012 0 2349734.937 1553346.639 0 0 1409532.957 0 979556.3517 0 2169656.893 0 1574320.786 1503907.722 0 0 0 1044263.649 0 0 1455359.357 3094295.373 1506139.681 874015.5376 1287667.952 1121966.196 1695086.02 1904964.855 1492770.915 11438406.98 0 0 1448378.652 1313026.851 0 0 0 0 0 0 0 0 2667644.253 0 2211474.725 494901.0151 714232.1499 529190.0233 2454273.726 0 0 0 0 0 644184.9014 0 0 4610222.406 2228642.141 1875907.464 2036499.201 1980979.475 0 0 1854870.861 0 1259327.221 1758694.791 2717530.119 1654249.808 1377458.093 0 0 2451019.898 0 7022316.133 604096.9519 1378194.132 413423.2433 0 0 0 0 0 0 - - - - - 513.3869 25.5 4 513.7006_24.6 0 0 0 0 0 0 0 721277.6262 544035.2631 203857.4355 0 887421.9551 2492031.849 593466.1589 993457.3111 904013.5813 0 643379.5276 528379.9296 823735.5339 1003499.375 664929.3079 0 479077.1048 0 0 672618.7739 1458835.406 693265.1114 0 0 0 0 3061111.369 1350360.045 3405106 631642.5859 344205.8175 585409.4116 1544488.381 789348.2701 910242.0255 546597.2607 0 0 0 0 0 0 0 0 0 0 0 1763281.635 629845.6873 0 652547.1135 943455.6304 1026683.559 1191625.014 732841.4956 848196.2159 0 0 0 486401.4025 823222.5204 564224.3566 548755.7784 2924919.242 710683.7127 0 0 0 941391.3811 0 3326693.103 423826.6008 414300.2163 967365.7435 0 1750342.305 1182765.446 1065135.133 1224881.848 959834.0468 177140.384 1751165.745 0 312840.0784 283291.7157 0 0 0 0 0 0 0 0 0 0 437636.4971 647686.2175 245516.9354 491466.9627 553820.1475 1981617.435 841825.0595 2111441.702 867913.8423 1051679.974 1100262.481 1796770.444 1327030.107 0 471260.829 2351423.769 263397.2024 232272.9773 0 0 427471.5416 1241032.451 1606684.445 638814.447 471222.3629 0 1573506.853 0 673311.1217 659672.0291 1552354.301 1930007.34 638162.9986 455034.6047 179829.5767 525696.6598 894904.8648 1033743.15 0 0 0 0 0 0 0 0 0 0 1575726.945 321544.7793 359676.7151 334142.6705 716195.9567 0 3601649.406 3032101.63 1037325.763 570546.3073 868026.7338 1026856.013 0 0 1436129.895 1542150.489 1108609.646 224939.2457 0 841582.0691 0 1564631.073 278721.694 663866.3842 1327520.529 1396855.624 570551.4877 1685056.798 235756.2194 867065.9904 416634.993 1045070.934 1636576.359 506695.5148 0 0 0 0 0 0 0 - - - - - 513.7006 24.6 4 513.8366_59.1 0 0 0 0 203008.6225 766802.3869 0 0 0 0 0 0 0 0 0 0 0 578043.3198 0 0 0 0 0 0 331590.7138 139244.7182 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339593.4663 568582.1662 0 0 0 0 0 0 1551144.53 460224.9807 1105574.996 0 0 0 0 0 0 980301.9515 0 0 0 0 0 0 0 0 0 0 414425.6555 169094.6812 0 0 1269898.726 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112227.9632 0 0 0 0 0 0 0 604352.6106 376666.2174 0 0 0 0 0 0 0 0 1437708.172 0 0 0 0 0 0 0 0 0 481475.8038 384335.7846 0 0 0 0 0 754511.4128 0 0 0 0 0 0 0 0 0 0 0 0 681700.1737 864430.3804 0 0 0 0 0 0 506458.4101 474548.5632 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 529216.0704 340404.4006 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 538753.7309 309830.7237 0 0 0 0 - - - - - 513.8366 59.1 4 513.8612_26.6 0 0 0 0 0 0 3695428.043 7559510.55 8650395.098 6923789.415 7056926.006 8790585.074 12315102.8 10000734.36 8379332.956 6301682.056 6720301.126 4834342.473 10443677.52 8639315.391 7993073.93 4945557.974 0 10193313.86 0 0 6552341.577 12259197.99 3564674.697 14374432.67 9956852.009 6130100.996 1476331.709 5092695.45 6788794.233 11545534.18 6230431.876 4148538.46 4573201.439 8169650.953 9013608.483 5576639.612 5968539.099 5622929.725 0 0 0 0 0 0 0 0 0 0 12239762.27 6958206.119 0 6580322.042 9351040.63 5958264.745 8042318.774 7179446.933 4974582.572 3885375.838 5423449.126 6638899.758 7137693.054 4318201.274 8564456.807 3128179.54 16628890.85 7067961.693 0 0 5655682.891 8642910.658 7918327.237 5719150.728 6056328.968 5292288.619 9353314.182 8233366.828 11883755.05 6173377.124 11007332.84 9400156.842 7341783.345 6120668.702 6759382.079 7148307.227 5119150.41 7677555.515 0 0 0 0 0 0 0 0 0 0 6928205.147 9654918.176 4362310.678 5675321.206 10327589.95 13136637.66 15040763.01 6974555.513 6387120.89 4927071.462 8135077.193 8899362.735 8451505.148 6882048.439 7173658.556 11208159.19 8621066.537 7025362.426 0 0 5450502.892 8361622.608 7009968.831 6284967.709 5398159.784 6024225.961 9437637.055 6693712.175 5111119.382 6218980.465 13170340.05 11890574.07 4933104.45 3569085.438 6479739.755 5399884.133 9203175.042 10876396.11 0 0 0 0 0 0 0 0 0 0 7606828.114 5334324.033 3227210.38 5053884.716 7337696.496 4102517.744 10511012.38 14297500.3 9996868.307 5366367.493 7792173.459 7176786.684 0 4658643.947 10761142.67 7991258.419 9831613.916 0 0 8794133.864 5700692.425 10197298.71 6635337.947 7348602.894 6112766.566 10745276.76 5397287.522 16918508.89 8112115.937 6996255.367 8061910.829 11655460.8 6929920.538 6057148.625 3834036.436 0 0 0 0 0 0 - - - - - 513.8612 26.6 4 513.8728_26.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1114975.244 0 0 0 0 0 0 0 0 0 0 0 11449767.8 0 0 0 0 0 9248778.649 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8367881.842 5151414.71 0 0 0 0 0 3242958.203 0 735892.5367 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4712184.692 0 1514126.59 0 0 0 0 0 0 0 0 0 0 0 8344372.319 0 0 0 4109738.148 0 0 0 0 3573988.999 0 0 311187.9129 2800045.208 0 0 0 0 0 4889862.351 0 0 0 1801606.603 0 0 0 0 0 0 799144.7519 0 2728110.866 0 0 0 1815974.788 0 13011208.92 14166373.32 0 0 0 0 0 2028932.219 6264232.971 0 0 0 1289197.271 0 0 0 0 0 0 0 0 0 0 1817345.047 0 0 0 0 0 0 0 0 0 0 0 - - - - - 513.8728 26.6 4 513.889_25.6 0 0 0 0 0 0 3012207.818 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2932558.437 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1181889.329 0 1626948.586 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 649599.5487 0 0 0 0 0 0 0 0 1449207.554 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2849494.633 0 0 0 0 1794290.041 0 0 0 0 0 0 0 6289083.891 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4110394.717 4223255.692 0 0 0 0 0 0 0 0 0 0 3269450.078 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2334606.884 0 0 0 0 0 0 0 0 0 0 0 - - - - - 513.889 25.6 4 513.9513_16.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58928.71945 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 39552.80353 82497.9626 0 40419.44593 125114.6252 198813.8629 202023.732 250400.4705 208675.7457 0 0 226557.3877 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 153955.2053 0 0 0 103350.4085 0 0 0 0 13602.22175 0 0 1456528.494 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10622.63365 13955.72426 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27080.52992 0 0 0 29365.76319 93585.64507 96550.77908 74740.69936 97294.44827 99619.10801 1019508.271 2038727.205 0 0 590034.9855 0 0 0 0 0 0 0 77792.60587 307400.8572 0 0 0 98908.28366 104532.5177 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 513.9513 16.9 4 514.0262_25.7 0 0 152448.6947 0 0 0 768070.7288 1420109.18 1952074.226 1274275.825 1660444.747 1014734.516 4049416.027 2156490.519 2128311.38 2386299.063 1699623.375 614771.7132 2131512.145 1492234.036 1193459.262 1953196.081 0 1158682.912 0 0 1495620.67 3542345.079 814098.6753 7134923.6 2284305.214 1234622.422 0 921140.871 2262542.613 4792609.019 984300.7004 700682.3691 979696.9677 1515157.456 1230767.651 1024272.448 805351.4101 866487.7444 0 0 0 0 0 0 1009531.406 2311152.104 0 0 3033044.785 1594844.738 0 1641520.368 1429695.411 940658.8601 1965677.723 1530824.79 1478146.858 615142.8345 1273423.907 2156431.884 1123617.607 1161585.857 2137642.888 1705148.486 6913167.785 2031974.754 0 0 1513670.098 2151930.236 1484641.307 1072817.064 1607739.295 1067852.83 1823313.058 1008793.657 1603694.887 825837.898 2152400.999 1746552.329 1350602.882 920305.0576 1678852.759 868898.5301 1959791.46 1283675.338 0 0 0 0 0 0 0 0 0 0 1533110.123 2018778.983 383145.7448 1098851.231 2464187.205 2865481.449 4053325.571 0 1904851.546 560324.1731 2284283.638 2326767.858 3002969.645 1548794.079 555018.7994 1151130.618 2049354.532 1308957.482 0 0 944168.8047 1650359.123 1223111.219 4903213.303 1198748.689 788379.9909 2303409.243 1363270.515 1494365.764 1060532.775 3472749.803 3133015.348 1083919.01 349301.0708 1267200.98 940960.5226 2323176.904 1161097.908 0 0 0 0 0 0 0 0 0 0 1907107.059 2335749.808 268055.3686 681022.9212 1339745.277 303046.8322 4187944.189 3336226.684 2317509.381 2529020.413 703897.0422 566634.1463 0 732429.6418 2403848.332 1872536.956 2387036.243 0 0 2124194.078 236949.1805 3398885.314 1986540.892 1214692.935 988084.1476 2601943.234 1655752.285 4310434.571 1757339.983 1772200.439 1946230.182 2951987.967 1598454.147 936036.7553 507730.1504 0 0 0 0 0 0 - - - - - 514.0262 25.7 4 514.0643_61.3 0 0 0 0 809049.6505 1136802.881 663955.1308 542198.319 0 0 0 0 0 0 0 0 0 655817.1094 0 0 0 0 954249.9337 0 0 565717.2198 0 0 0 0 0 509930.5792 875703.6385 0 869997.2752 0 0 615575.799 623350.6245 0 825739.6559 935857.7226 581704.5961 0 0 2371393.957 0 0 0 0 0 0 1004060.237 946122.8548 1126782.913 734187.3611 0 0 0 0 0 0 0 516664.7323 0 0 0 0 0 74252.35772 754523.0327 0 1211872.844 1022978.886 0 0 0 0 616137.0028 552842.134 703804.885 728351.9568 0 749413.006 799861.5658 0 0 898103.8245 0 979674.2706 1082593.164 806945.3321 1489356.789 1607924.194 0 0 0 0 0 0 1051182.174 973640.3686 0 0 1658487.669 477976.0948 0 633719.4179 724231.6297 0 1202872.286 0 968415.504 0 0 713799.0018 0 0 0 0 1019856.226 767530.6313 0 758320.5222 0 0 338783.694 837637.3473 0 0 1021680.796 631136.4742 798937.6999 0 905262.6309 792572.0955 699794.409 880463.2149 0 1650722.833 1420013.632 1055148.782 0 0 0 0 0 0 948904.217 845116.195 934876.3782 430264.0223 438182.1348 275645.5278 0 1225981.085 0 0 0 0 1113465.376 0 0 0 0 893440.1257 826517.4874 948709.5437 839841.7355 1216802.784 0 0 515384.6576 0 1345012.171 1414689.14 0 739516.3282 1344211.738 0 0 1461115.006 1232139.974 0 1040786.042 998311.203 1072686.764 270707.0527 0 0 0 C04297;C17326 CDP-4-dehydro-36-dideoxy-D-glucose;CDP-36-dideoxy-D-erythro-hexos-4-ulose;CDP-4-dehydro-36-dideoxy-alpha-D-glucose;CDP-4-dehydro-36-dideoxy-D-glucose epimer M+H-H2O;M+H-H2O Multiple NA;NA 514.0643 61.3 4;4 514.3163_28 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4682135.425 0 0 0 0 0 0 2344233.142 0 0 3199739.281 0 85076134.4 780172.5738 0 0 0 0 0 0 0 0 0 0 0 0 0 11026058.05 0 0 0 0 0 0 10146467.64 28641609.75 73681136.77 0 0 0 0 9205099.276 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11031160.86 6256805.854 0 0 5861403.36 5582198.384 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5120654.624 4525729.712 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4794590.994 4316953.405 0 0 0 0 2176109.877 0 5883188.858 5250876.931 0 0 0 0 0 0 9688540.289 18408998.07 0 0 0 0 0 0 0 0 0 3715727.513 3956388.573 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4496198.35 5111365.374 0 0 0 0 C09286;C09940 Absinthin;Chaksine M+NH4;M+ACN+Na Multiple InChIKey=PZHWYURJZAPXAN-RTZCNPNXNA-N;NA 514.3163 28 4;4 514.3607_27.1 0 0 0 0 0 0 3473039.273 5428565.246 4461811.431 4778851.706 7120520.914 6085281.683 8959181.649 6502333.16 5915397.837 4362907.939 5048500.008 5326244.012 7271403.919 6268745.829 5180889.092 5021302.573 0 10353183.87 0 0 5835549.266 9232223.672 3240810.341 29888271.98 8584230.829 5761777.584 0 4808670.469 0 47511255.22 7096605.098 3861862.474 4445247.135 6589159.621 7862889.086 5769169.88 5244065.577 4302702.761 0 0 0 0 0 0 0 0 0 0 0 6111068.125 0 0 0 7641674.149 5313800.708 8570085.461 9755676.446 0 6665350.204 17260047.28 18219852.63 0 9678036.987 0 0 12250078.23 0 0 5894117.771 12393193.32 17435998.91 0 4178936.717 0 10361072.36 0 13452298.02 6392856.874 19002024.16 6739482.412 5766134.414 6584090.063 8408774.927 5723211.121 4795250.32 0 0 0 0 0 0 0 0 0 0 0 4700533.911 0 141870.2494 1472536.464 12421736.04 23731544.05 29060488.55 5159015.805 0 5853586.983 10757028.82 15121408.22 0 0 9812099.449 23422762.42 9509835.395 0 0 0 0 8523316.915 7888491.414 0 2559034.457 7797480.066 0 6289098.846 2830336.065 0 0 0 0 1549496.785 3972825.401 0 5074962.128 8958346.213 0 0 0 0 0 0 0 0 0 0 7374825.638 4608546.681 4894121.844 3553594.837 0 3636034.696 31956905.53 42472044.33 0 4237740.818 9101670.75 6062764.613 0 0 10900113.58 0 0 0 0 7056875.888 6147480.559 7598626.362 5857352.347 7219297.003 6176459.043 8489774.44 0 0 0 5585019.473 4471304.48 8099401.641 6536970.064 0 3425746.407 0 0 0 0 0 0 C02059 Phylloquinone;Vitamin K1;Phytonadione;2-Methyl-3-phytyl-14-naphthoquinone M+ACN+Na Unique InChIKey=MBWXNTAXLNYFJB-LKUDQCMESA-N 514.3607 27.1 4 514.3769_25.8 0 0 0 0 0 0 18948057.13 30551978.1 39726045.38 29842469.87 34035746.71 43357964.56 60964545.8 46021090.43 42536050.16 34606088.05 34104184.6 38824022.92 56170978.25 38049502.21 31733245.43 36414147.98 0 49531076.58 0 0 30189219.88 70461618.07 20151583.85 0 55914318.54 27403683.18 0 32906251.75 35831263.29 0 37070493.41 27494197.09 28714496.51 39597031.33 38228344.18 31028084.93 29276642.23 30587412.23 0 0 0 0 0 0 0 0 0 0 54418096.29 28985331.5 0 30870119.08 41967349.06 35001465.38 35507104.82 33445168.89 45617938.19 15295667.86 33396601.36 54564947.17 39669105.71 30892238.66 47503547.08 21298268.58 75799215.76 45446831.95 0 0 30938648.38 43415284.69 42514226.12 27848614.04 36889731.05 26666201.1 39836508.54 30339952.19 55181613.9 36901009.79 48979321.67 34751321 37403398.01 28586223.25 35476502.41 29068241.56 30943280.54 39160714.8 0 0 0 0 0 0 0 0 0 0 35111332.62 46130325.48 23959203.31 21553339.71 48464125.53 65682839 78567615.71 41204114.6 31210100.21 23453036.84 38706540.34 42969001.29 45919791.52 33236887.62 29160303.62 47155651.83 40509994.28 37996838.46 0 0 32116903.51 36632481.58 38290003.27 32447399.69 31091222.23 32513812.59 42011922.85 31644177.98 28764707.56 33496937.22 56177351.77 56988010.17 28358439.55 28493558.62 31792306.22 33775375.58 39699332.19 42633703.53 0 0 0 0 0 0 0 0 0 0 39497037.21 30727037.5 26411753.28 27661882.69 38752039.22 23883487.61 7711775.422 0 47258981.96 28219699.88 35550495.71 34405279.23 0 28654618.43 53806633.04 42841370.91 49822293.89 0 0 40463853.37 34190668.93 59121799.78 34151612.89 40870034.3 35894572.74 45973359.58 35436307.73 75599607.01 26513546.93 46592320.61 41473019.67 51801763 33407734.71 29407902.05 19472797.48 0 0 0 0 0 0 - - - - - 514.3769 25.8 4 514.3948_26.5 0 0 0 0 0 0 10401245.15 22064956.93 23681862.22 18725905.48 24923331.91 28112381.68 39043780.07 23743511.49 26004446.71 22052755 21306688.48 20997851.73 37096785.76 23102638.97 22091377.27 23081981 0 43833245.71 0 0 26760580.52 48991537.69 15652307.61 0 36666591.01 24436062.46 0 21082195.98 27716688.69 0 27878760.58 18074917.63 18530925.83 29118034.42 25803945.48 22689843.29 19080648.24 18454637.62 0 0 0 0 0 0 0 0 0 0 31642348.52 15699327.86 0 25378614.41 26645919.7 19062094.59 23107634.79 19957707.17 27754670.79 11678762.87 20978295.89 39037382.06 25838494.97 18151724.16 33219552.64 15579601.39 56382967.62 31751029.62 0 0 24088582.05 36970205.68 32154882.07 21093855.43 27079477.78 17468064.12 25877350.4 19725444.14 37458933 23782262.08 26332776.7 24035336.52 20918766.68 25749858.92 20918874.81 19644341.64 17843434 24260371.67 0 0 0 0 0 0 0 0 0 0 24169514.37 28644875.4 18973609.62 16477008.5 33200938.3 49330341.93 55322669.11 27894067.04 20465727.39 15558656.99 25184421.67 29601140.84 32631850.27 22135966.31 20634624.52 34104068.58 24273791.91 26216071.35 0 0 24070116.92 26535581.39 24780247.65 16140587.71 21787247.24 22477134.15 25158410.21 20903488.77 21251396.43 18964951.31 38319617.65 38671247.49 19156398.96 18755557.4 20020213.51 22450956.14 27045495.33 31154958.6 0 0 0 0 0 0 0 0 0 0 27176307.17 22526196.09 13214262.28 17821841 25225593.64 14747533.12 0 0 33945461.96 19525758.49 23686582.86 22744083.37 0 17688923.14 38582844.68 26416491.97 38767904.46 0 0 28962260.31 19836195.55 38751974.25 23361956.95 27969284.43 25665756.06 35185489.93 22752090.13 51264961.58 27633228.83 29699540.81 26567365.76 31175101.21 24704329.55 19556220.38 13879500.12 0 0 0 0 0 0 - - - - - 514.3948 26.5 4 514.5603_58.8 3279152.745 645664.8776 962415.8974 322843.6489 3110830.318 125695.3523 0 0 0 1882927.858 78871.05464 32843.73991 3458637.148 0 0 0 0 0 0 0 0 0 0 0 263390.58 267899.917 0 0 0 0 0 94797.82309 17301.20895 4341325.265 1743918.538 0 17045.50509 0 0 28633.24056 4192102.416 3893537.73 0 277196.2335 0 558183.4181 667793.983 486358.6453 1205881.422 3653299.469 1524556.771 1554015.609 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7734699.823 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6778992.992 0 0 1807239.913 1176266.395 4160484.21 3011481.676 1217741.049 1337928.769 0 0 1001415.643 1574048.934 1197223.511 215621.0815 0 0 180650.9237 865411.1475 0 0 213535.2609 0 0 0 0 0 3592628.676 0 0 0 0 0 1734304.554 564912.4835 3464597.431 0 315883.0168 0 281345.709 0 0 0 0 0 147137.4763 1324805.923 263574.3246 718067.4306 0 174450.8904 1069671.021 887867.3113 2622458.58 2232145.452 1422699.292 912924.3126 0 0 3973823.928 0 0 0 0 0 0 0 713165.3533 0 2860128.353 685756.9586 0 0 0 0 0 0 0 694344.3984 0 0 0 3069653.474 61010.37422 0 0 0 219966.2422 0 0 0 0 34703.67127 4242095.085 0 0 928465.1798 930379.3972 2877565.86 351875.2592 - - - - - 514.5603 58.8 4 514.6571_56.3 3208281.175 12279122.76 9729344.709 12139460.39 1863964.558 0 2893463.391 3216059.401 2105616.618 2514340.364 2253605.779 2008535.236 2391612.424 2217241.138 3439356.007 2714100.846 3059376.802 3446048.014 2983004.515 2101535.331 1842006.021 2533195.255 3894530.962 3239706.795 4309776.98 2798780.101 1789838.323 0 3423546.721 5048824.708 1479591.494 2515690.6 2150069.652 1715888.476 2927535.547 0 1021350.125 2741656.251 3013838.256 2900477.597 3325226.373 3114959.871 3365013.179 2615250.199 3532090.812 4045867.118 14156729.84 11220113.53 18426596.86 16818527.99 11375710.15 11761220.53 3584489.048 2963281.43 2745690.707 2880906.921 3011204.594 2689586.471 2669309.994 1628396.217 2795522.61 3364606.069 3204935.359 6910916.994 2398954.623 3101374.893 2584913.987 3973962.531 3770268.143 2451154.071 2799409.724 3718757.608 3292016.327 2440778.301 2463979.392 2471029.359 3298951.063 2721729.655 2924369.288 2202236.326 2780946.905 2538465.149 2009838.145 2521080.768 2641573.879 2560202.165 3264261.831 2488055.321 2425990.514 1806862.009 2331547.11 3633838.465 4225704.505 3058975.765 11246958.56 13560908.01 14932729.46 13712124.75 12282737.19 12765054.57 2624164.133 2163505.608 2554278.436 2414505.546 2704400.39 2776739.629 2466302.792 3117475.478 2452973.132 1477847.556 3647288.512 2562967.526 2664834.808 2622809.521 3174957.874 3906142.138 3356344.045 2747849.953 3680915.69 3875628.346 2913845.504 2168038.974 2419997.207 3873807.753 2819036.1 2670590.182 2874600.038 3128709.813 3683313.389 3969016.088 3020451.78 3465217.658 3581156.994 2096770.276 2218055.221 3106347.973 2417992.463 2364376.866 2894616.473 2455586.545 1229270.531 3282722.098 12822409.22 11840297.29 17755738.57 14519842.53 11323628.05 13008390.72 3354840.126 2965089.875 2599386.804 1904516.09 3511395.862 2945927.519 2455370.467 2877840.359 2450807.658 3325314.382 3289491.132 3017220.764 3530796.811 3040835.729 3375131.597 2383278.705 2172081.522 2772430.926 3560180.256 2400094.944 1811193.586 2914695.057 4092131.47 1328467.393 2367545.58 2699093.67 1828712.905 2665362.493 2113592.362 2434418.829 3873554.868 2283438.982 2006782.949 1867003.629 2820366.682 2755476.338 2987036.742 3046927.942 3390377.922 12326856.55 14911335.72 14453581.73 4073146.258 - - - - - 514.6571 56.3 4 514.7032_30.5 0 0 0 0 0 0 706288.9862 1689354.129 1899417.163 1032030.134 1276612.988 777848.1521 2257996.059 1920191.694 1701511.427 2161168.208 690084.1526 2327509.947 1049591.957 1449108.57 552285.7097 1540110.808 0 2486259.889 0 0 1247166.14 2541172.85 949327.5655 3297858.209 2336535.327 923616.4605 0 2450655.351 895825.8039 6405216.018 1345430.72 742492.6284 775661.2305 1794404.707 946665.173 1546793.982 1094171.512 831764.7049 0 0 0 0 0 0 1160948.332 0 0 0 3385377.5 932734.4403 0 834854.9266 1964399.116 1466843.126 3588399.607 1201110.714 1579154.616 973167.8262 1699847.978 1863660.6 1430830.283 2002072.144 1283460.387 828920.5498 2690377.675 2400466.086 1060169.188 0 1496884.966 1564591.216 1260996.797 1269460.232 1265012.143 975412.3386 1358011.746 1170940.836 3591816.005 1638644.889 1414323.537 1397680.751 1294709.573 1110744.815 1277509.39 1345502.803 1709894.652 1431246.099 0 0 0 0 0 0 0 0 0 1982009.924 1527247.721 2221432.773 1526102.602 1206722.071 1965782.083 2378048.288 5484615.455 1665256.977 1086751.973 1605451.524 2481094.007 2419843.301 1978682.568 1550736.61 1458081.093 1116450.229 1989578.387 3650562.794 1062734.817 955848.4395 1084828.206 1578437.481 1770813.788 1398149.033 629910.6775 844209.6776 1759865.385 823696.2366 749951.1565 1146736.213 1575216.101 2478705.478 949560.601 1973439.534 1207738.965 2131999.849 2129172.85 901837.343 0 0 0 672337.7108 0 0 0 0 1257197.648 0 1221494.764 1231947.874 1530741.445 731364.9181 1624592.11 1349391.267 6536188.986 5327347.637 1719254.757 660992.8734 1780687.074 1506673.911 0 1149971.065 1598710.486 2241618.262 2447147.875 0 1137054.809 986992.3528 2211405.584 2307107.542 1411084.736 1160050.682 1117627.416 1279033.339 1118792.745 2059586.679 0 2055683.231 1095840.103 1606312.401 1876019.362 662767.4083 489155.8967 0 0 0 0 0 0 - - - - - 514.7032 30.5 4 514.811_59.1 1479104.119 1489492.605 0 2776620.422 1497621.257 1851455.402 2643465.801 2997004.507 2231648.434 3409023.621 2840484.122 3605644.692 0 2403682.736 2421923.692 1964206.153 0 2007473.706 2742311.521 2486370.568 2763125.447 2460542.703 2090052.649 0 1329795.462 1507986.632 1860404.582 3259463.247 0 13297748.67 0 2725242.017 1726818.148 1960098.416 2473234.848 9838919.643 1677079.757 2237240.552 2230078.377 2267424.957 2535986.328 1600887.122 2231026.949 2820235.362 1676465.35 1348695.276 0 2449542.414 1144519.881 0 0 0 244217.3835 0 4743321.74 2025813.587 4855956.3 4781198.973 3872582.157 5202420.013 4705657.666 2962176.702 3637065.714 3574474.794 3146399.321 2721453.884 4502358.629 3419251.599 5032557.833 3824738.435 2099516.889 2526511.528 0 0 3321555.165 4869667.455 1809476.872 1707340.717 2915676.993 2645233.868 3781883.025 3181975.287 1639406.111 3224547.575 0 3427491.239 3766449.925 2431884.648 3270907.684 2916272.661 0 0 0 0 0 0 0 0 0 0 550421.8664 190078.7782 4433697.788 3000636.376 2459535.225 2489103.517 3351747.803 3322166.543 0 0 0 5965237.055 3999376.911 0 0 4164230.773 3300034.785 4979137.258 4192384.452 5413378.104 820051.9068 0 4000508.453 1597341.11 0 2535121.403 4139515.439 2294440.531 0 0 3177169.128 0 2625644.749 1138915.502 3071826.808 3604222.794 3166841.493 2512061.885 3964857.846 874940.5775 321483.2409 460409.0851 364041.6628 0 0 0 1994066.427 0 1517975.801 1527351.099 1993058.922 2206687.027 2549069.749 2319381.607 2339222.096 2124621.769 8974013.753 9881110.744 3454919.09 2972039.723 1907455.945 2504662.331 1759991.188 0 0 0 0 1588195.214 1230511.87 1753631.385 1691261.974 2422893.745 0 2522153.822 2035010.387 2957718.527 0 1897132.071 2708270.253 0 2035260.508 2127258.202 2160593.415 2534471.462 2066703.001 1425848.059 1691055.263 2073310.709 1852379.582 0 2171686.31 - - - - - 514.811 59.1 4 514.8395_58.6 5724292.959 5677095.807 0 3811303.982 12274315.25 7733581.963 8359998.93 10124972.88 9968281.749 6937825.491 7903807.898 8526256.905 10246718.58 6970821.304 10642476.71 10842398.81 14875233.8 13560109.59 9575085.022 8976758.593 8608693.471 12792020.53 11086048.82 12488922.53 9721107.441 10994303.69 9359441.937 8093941.179 9095494.778 11143737.93 11083322.58 9841700.697 10688189.63 15050617.94 10884707.06 8077763.447 5515576.77 9278930.881 9978840.659 11965549.63 12098240.78 12831839.98 9928808.654 9224657.162 6296211.549 8441522.88 4876661.993 5418833.231 6287986.698 3556275.847 7464537.202 7236585.495 12048356.56 12238244.95 12941400.07 10836070.41 10205603.1 10576910.06 11959633.85 5455061.714 10959342.58 11760940.38 14283390.94 9632633.283 10035243.18 12382271.06 7613047.48 8925349.201 7254076.696 9102340.051 11506842.79 13204847.55 9336666.849 10345964.63 9331648.699 10566301.58 14140773.14 8301822.401 8789654.673 8240890.809 7965672.912 10944693.02 6073195.558 6883234.445 12020062.55 7020519.451 7364116.742 10350352.81 11296708.08 9563985.88 11425872.05 10476014.75 9601838.982 11314784.98 6514282.111 6307535.199 2186692.927 2455412.648 6388951.548 5746920.936 9933067.608 8372503.427 8149981.663 11122387.82 9860807.292 11923533.67 9462693.448 12736048.98 7234342.838 0 19259009.26 7599442.727 10957504.04 9426776.688 10584545.47 10614683.05 10908329.8 9112245.225 9089073.725 10088977.68 7718267.178 8810139.245 7634210.292 11684982.5 16054782.38 9599900.498 11705215.41 12568493.52 9700562.519 12611402.48 9272261.448 11451479.08 10562948.67 9074375.963 8634239.317 9523108.841 7750971.673 9225779.514 9356014.354 11594781.53 9136689.059 10172307.33 6419866.329 6579417.072 2873507.325 1644115.107 4735799.505 6117270.515 10095560.84 10265357.68 11960760.32 9981127.683 10819336.32 9819795.098 9467643.478 11520130.92 13553460.28 10080800.58 10216496.36 8941705.922 10078521.33 10246167.14 6600637.947 10864266.64 7429657.035 11666104.18 10664057.7 9852076.121 10219909.64 11252213.13 13437674.31 8196261.098 8145407.838 9681687.027 9154490.03 11075754.04 14269928.35 9401595.991 13951501.12 8886988.188 9703614.031 9890940.855 13212427.63 8169329.992 9438534.899 10724280.83 10642566.27 5177443.918 5660013.931 2597657.702 7241507.949 - - - - - 514.8395 58.6 4 514.8506_28.1 0 0 0 0 0 0 0 0 0 1113828.964 1515888.294 0 0 0 0 1219608.983 0 0 0 0 0 0 0 0 0 0 1124072.664 1755157.778 0 22913280.68 0 0 0 0 2590009.094 18172139.74 0 0 0 634627.054 807730.9071 715058.1041 0 501310.8682 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1233179.447 0 0 0 0 3607336.938 0 0 5189801.455 0 0 3764847.907 0 1578846.805 0 0 0 8749103.126 4731607.956 12573053.69 1030190.165 0 0 0 0 0 0 0 0 3204392.641 1813798.116 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7783708.095 0 0 0 0 0 0 0 0 2167269.76 3651555.862 9056382.905 3890407.445 0 0 0 0 0 0 0 0 0 2546424.43 0 0 0 5707209.19 4598538.036 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1395521.054 162623.7475 16139038.82 25655236.06 2196079.839 0 2038396.577 1495613.957 0 0 0 1421305.95 0 0 0 1939657.243 0 0 0 5050327.838 2400673.824 0 0 0 0 2723490.291 431243.6901 565642.3928 2207539.74 0 1378330.013 0 0 0 0 0 0 - - - - - 514.8506 28.1 4 514.8761_44.2 8511454.681 56366417.38 39553633.51 38108309.1 8147996.744 13458850.9 10457946.92 19144048.79 22698152.78 19583422 18934251.13 23453807.85 29561993.25 16997587.35 24180965.4 24114049.64 19262304.9 20827075.11 33097041.5 24653933.28 24881543.59 27866564.47 11358473.14 15528259.49 8644443.678 13915174.35 17953035.35 25584578.26 14492248.29 7021427.416 20504268.54 15174866.62 5254895.866 14879306.91 25122304.42 11879056.85 18392085.08 15632410.72 13782152.81 24819294.7 14931354.57 18626258.01 12779901.82 22914931.95 10981737.69 11070460.42 31132044.78 29781025.46 46150076.61 45946730.9 30484591.71 30100625.92 6991162.323 10134974.44 28126692.3 22159936.56 6715752.601 21095945.36 30447934.31 19570037.38 26089005.32 20838007.04 21988871.4 9287577.595 21548567.82 27731305.27 13594851.34 16270829.34 28818843.19 12801851.85 33130815.56 15482504.74 8707026.268 8330252.723 27333659.6 29982760.2 21181997.17 13582936.41 17945091.34 20808752.06 19313542.17 23759242.89 35329072.52 24950279.94 20017521.53 24551460.44 10835652.32 18467210.79 8283211.082 11918216.86 12018512.3 26145331.45 7037948.18 7025080.527 22944559.4 26017201.52 37690369.73 31136564.66 20784388.6 21393738.8 4416561.354 4139192.468 19706721.47 34681386.69 14901446.36 11934893.43 31305894.66 39891458.43 47863451.48 40303808.24 20984039.18 15963516.29 21019470.51 27302407 29284829.07 19940745.77 15571071.47 29669525.6 27650189.84 22238591.89 5238422.194 8513045.87 16460056.37 28138143.08 27431661.08 21110851.17 15866630.92 21063946.98 30650391.22 15242247.59 16295045.81 22731011.74 29824366.68 36687359.94 16170633.46 14106286.25 18394182.59 13617263.08 20001132.95 10344958.28 6533508.786 3220505.815 18575773.69 17314730.53 31334463.85 32068023.04 23641429.31 22765894.06 7406591.351 6159376.123 23251241.62 12743367.23 18485580.03 16659302.75 17431776.31 9763270.339 8554157.734 6797248.606 32043468.14 19199013.03 26683073.37 23276350.91 7678098.214 18733342.8 33332244.79 21897241.55 34961576 5794321.818 5821127.86 22115465.66 19118378.1 40885821.63 22927549.37 26559715.94 25802565.46 30645485.29 12101089.47 50696544.3 15493143.71 30615833.47 29432820.69 35021337.98 19956059.54 16358664.53 14367842.11 8132935.596 5705340.364 21246924.41 22043546.2 32560635.62 7604214.791 - - - - - 514.8761 44.2 4 514.9006_66.9 963578.5292 0 0 0 2475571.106 3396367.441 4681836.712 5920260.682 5074257.355 10076850.91 8317515.809 10635057.47 3956902.761 6610850.294 2844656.119 7810836.02 2828086.791 1525575.788 6526203.962 7639206.323 10017454.02 7657667.816 2590464.369 5296156.574 3360838.113 2589570.971 1923978.84 7817398.748 3409042.936 5542488.235 5188783.74 6866680.498 1894906.553 3916987.298 6813996.906 5592920.744 8742359.818 3890396.407 4146758.544 3606220.986 7944963.844 3196647.353 7697812.001 10683921.72 3132117.362 2901258.058 0 0 0 0 0 0 2158211.985 4167991.622 7011341.86 6742819.695 7916183.046 6383972.902 4414172.674 13245632.84 3365747.457 1894879.415 4182973.514 4458833.822 3642285.445 4095517.874 4047935.451 5583643.018 6099703.214 4576567.159 2641075.237 2821175.299 2705663.063 2850246.387 5201338.483 6301448.471 2118853.107 4516988.563 9524721.236 4914274.585 5229978.928 5400992.743 6567238.843 8132666.197 6033403.154 9726740.077 6476521.874 6033546.026 2770741.518 8088473.588 0 4827326.191 2812707.555 5853229.933 0 0 0 0 0 0 2946685.275 1705719.903 9429965.441 2198526.665 1688187.813 3403167.822 3881320.996 6849998.238 6344732.727 3114968.605 0 7985065.441 5831948.055 9063774.068 0 6445878.139 4140322.088 9694205.055 7938808 6204694.436 1866393.464 1868612.358 7013139.269 1681716.679 0 7853100.231 5333589.887 3511443.013 6274255.08 4141640.178 9350362.037 4862820.52 6700319.399 1890704.119 9450054.487 5679338.595 9409881.526 6294455.745 10183778.25 3147788.23 2787949.638 4538722.873 450217.5318 0 0 0 0 0 1602327.073 1702479.966 6889549.666 5135464.24 3662717.368 3944482.262 5986754.673 3885737.685 1543672.791 0 5651033.611 6085344.32 7172083.151 10738569.14 5827540.397 1947352.518 3456056.515 0 0 2670686.445 2630953.08 5299532.396 5735928.726 2612147.592 3316169.171 9914430.087 7942621.008 6651564.02 7928197.447 4334910.086 7713671.807 8799290.643 10109073.68 6904390.878 5097504.186 10792938.61 8465200.159 5478408.563 4087754.414 0 1023774.397 0 1035712.993 C01244 35-Diiodo-4-hydroxyphenylpyruvate;3-(35-Diiodo-4-hydroxyphenyl)pyruvate M+2ACN+H Unique InChIKey=TZPLBTUUWSVGCY-UHFFFAOYSA-N 514.9006 66.9 4 515.0057_61.9 4774319.529 1886831.369 8003651.46 7963984.326 5086817.933 4020140.439 4215070.047 4963500.444 3043435.062 8821770.875 9447643.788 8685916.308 5119714.685 3786793.412 5264878.723 10635747.11 0 2676600.102 6456279.702 7544084.963 9142841.965 3314657.354 4045249.295 4411406.695 3477826.043 3442072.164 9187495.049 10512993.3 5048263.802 0 0 5625614.078 0 0 5530154.168 15312457.47 5602861.419 4117412.176 6810806.916 3737566.733 3103043.385 3576077.464 7390446.598 5683763.573 3522668.411 4830952.537 8149171.628 8843312.17 1668408.665 1599414.561 2831963.27 3530216.156 3654712.502 3245910.597 7961534.17 8000478.204 7261729.184 6470070.512 5175117.309 12709431.82 6854486.373 5295528.746 6029790.125 4687740.759 6554979.44 5557658.966 7415952.808 11619156.01 9877103.127 9643083.498 3718430.502 3051267.353 3645776.712 3840121.712 5574500.886 8207172.341 2492253.921 9875625.072 4747309.676 4384334.445 5177047.871 5074647.88 6125908.9 5451334.912 3735503.817 7027887.267 5818049.912 3196251.596 6996848.129 6237958.82 3638509.441 5509504.346 4622496.986 4599746.963 2738516.759 3355203.512 1507567.458 1146368.22 6708085.626 6965168.943 3413551.653 2689468.655 10533357.78 3993122.772 1483400.472 2974781.034 5729271.733 1804087.469 10085231.36 0 0 12787241.58 5295827.172 8465952.431 4408262.986 4508074.475 4068142.956 8145608.653 7308739.456 7646657.396 3607720.511 3193759.492 6766501.251 1621343.068 6477261.938 6073756.966 6271116.608 3414804.223 0 6532412.013 7926199.083 4443631.837 5682436.664 3115185.023 7955877.778 5973875.084 7217964.608 4714293.778 9012643.335 2867481.963 4528323.597 3816345.927 6231310.767 6635042.828 1346654.17 1802951.644 11164008.85 10682697.42 2654888.57 2487308.78 4483670.816 2860371.678 4844670.165 3982153.286 6024466.211 4487527.745 2828929.309 3049914.508 6697162.731 6652913.083 0 8287264.008 5533417.719 3202151.578 0 0 4772919.592 2322630.822 2403993.857 0 0 6234973.195 4228907.261 9129948.424 7510662.045 5988377.303 6194291.034 5401056.255 4967124.735 7470305.225 7597977.17 4895228.635 3915028.806 8187840.903 4081188.105 3917997.123 4327991.018 11632780.87 12952127.61 2025655.47 4978603.282 C00129;C00235;C18875 Isopentenyl diphosphate;delta3-Isopentenyl diphosphate;delta3-Methyl-3-butenyl diphosphate;Dimethylallyl diphosphate;2-Isopentenyl diphosphate;delta2-Isopentenyl diphosphate;Dimethylallyl pyrophosphate;DMAPP;Monoprenyl diphosphate;Prenyl diphosphate;Novaluron 2M+Na;2M+Na;M+Na Multiple InChIKey=NUHSROFQTUXZQQ-UHFFFAOYSA-N;InChIKey=CBIDRCWHNCKSTO-UHFFFAOYSA-N;NA 515.0057 61.9 4;4;4 515.0296_26.8 0 0 0 0 0 0 2447450.096 3046260.031 4115612.235 2836710.792 3721091.129 4138272.034 5168293.381 4926828.738 2810020.198 3390554.226 3418225.674 4027936.151 4633359.114 3302415.354 2814127.401 4195426.576 0 4990724.232 0 0 3285745.31 6317414.052 2584434.317 10979510.97 5646916.919 2077673.938 0 3890142.991 3671035.412 0 0 2575923.254 2626172.885 3697402.865 4083777.58 4003358.055 2938116.238 3566924.584 0 0 0 0 0 0 0 0 0 0 3183013.448 3654085.997 0 3631067.166 3469741.91 5238355.87 4111761.626 4760836.592 4076516.425 0 1471280.19 5718958.404 5543307.204 3385609.688 4120181.219 1656247.707 6916827.44 5849617.912 0 0 4268616.213 5589107.066 4617613.001 3772268.379 2330484.913 1774292.378 5808769.113 3663971.796 5600717.458 2004403.672 5408534.44 2121739.907 5286405.262 2603740.501 2076511.124 2682114.555 3894268.008 4552206.228 0 0 0 0 0 0 0 0 0 0 2832779.843 7082312.71 1951599.937 2439798.028 5338879.796 4512777.423 7658827.6 0 2900148.27 3563624.107 4855380.957 5860112.21 3422950.617 3521697.484 5080575.25 8095229.513 3134419.418 3854359.75 0 0 4430558.791 4445749.805 4490600.455 1876510.507 3071582.739 3479667.159 4462372.953 2312487.245 4086335.408 4051532.538 3852095.546 5204875.531 2994769.055 3060980.245 2914004.877 3338292.717 5558741.029 4467679.648 0 0 0 0 0 0 0 0 0 0 3417059.488 2241958.56 3718487.606 2672612.192 4131706.423 2145291.247 8193068.664 4860740.949 5881377.543 2421462.827 4815637.074 2942934.243 0 2537805.168 3858579.808 3948818.475 4085914.174 0 0 3970120.379 3893890.636 7722171.812 4041887.762 3961013.97 5782979.479 4494390.453 3694420.221 8433746.336 3048921.618 5050302.807 3060853.782 5960230.854 3112010.589 2454019.812 2533394.571 0 0 0 0 0 0 C11039 2-Deoxy-5-hydroxymethylcytidine-5-triphosphate M+NH4 Unique NA 515.0296 26.8 4 515.0495_95.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 474780.343 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342650.5879 0 286200.3449 0 5349728.288 0 0 0 0 0 0 0 0 0 0 0 0 258794.5324 0 0 0 0 0 0 0 0 0 954670.7279 568204.3183 0 0 0 353731.5611 0 0 0 0 0 0 0 0 0 428982.2229 0 0 0 0 0 542101.8214 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1266555.216 959871.0992 0 0 0 0 0 0 0 0 131096.7105 0 0 0 0 538954.7569 233527.197 221436.6478 0 0 0 0 0 0 0 0 0 0 217939.2361 104792.5264 68801.26366 466828.2392 0 0 0 0 0 0 0 0 0 0 0 0 0 0 441703.9916 0 227824.8373 0 0 0 0 C01009;C02199;C08066 UDP-2-deoxyglucose;UDP-L-rhamnose;UDP-rhamnose;UDP-beta-L-rhamnose;Butoconazole nitrate M+H-2H2O;M+H-2H2O;M+ACN+H Multiple NA;InChIKey=DRDCJEIZVLVWNC-SLBWPEPYSA-N;NA 515.0495 95.9 4;4;4 515.0618_25.4 0 0 0 900930.3539 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3618525.195 0 0 0 0 0 0 0 0 0 0 0 0 889627.8458 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2921491.556 0 0 0 0 0 7789266.827 0 0 0 0 0 5652822.927 0 2341969.676 4526239.325 0 0 7214353.872 2137134.926 0 0 0 3482330.884 5627797.459 0 0 2658279.097 0 0 0 0 0 0 0 0 0 0 0 2972415.833 0 0 0 0 8748917.639 0 3890534.651 0 0 0 0 0 0 0 0 0 0 0 0 3681707.426 0 0 0 0 0 0 0 0 0 0 1433026.405 0 0 0 0 0 0 0 0 0 0 0 0 1001039.959 0 0 0 3686172.448 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3017944.547 0 0 0 0 0 0 4689249.684 0 1447582.488 0 0 0 0 0 0 - - - - - 515.0618 25.4 4 515.0667_60.4 5589368.47 2064670.017 1706972.08 1862217.283 9147479.424 8778131.488 13655916.74 4766486.11 7356868.641 4433297.586 0 3462149.34 5732981.514 5417995.453 5108707.064 7495678.184 8379671.229 5857561.887 0 4279925.789 6292120.64 13522209.52 5733472.111 5622566.892 8836987.494 8967751.786 0 0 5582712.12 13179507.87 8268635.8 3810813.869 8365569.876 6655703.46 4478644.11 0 3935536.309 9266488.962 5386121.208 6599152.826 6292002.832 9935818.95 5589906.93 7078433.706 9103731.202 13599905.11 1816204.265 0 1831220.674 0 1945515.99 2498103.023 6108418.291 6342537.354 9827393.481 4047313.758 6346380.127 5587146.815 7351724.635 2160575.152 6363979.079 7092466.349 9099724.285 9858697.937 7043126.153 5757769.152 4248373.489 0 5975179.008 3893058.919 12205904.18 11775882.38 10661756.81 8662348.517 6890590.475 10937426.27 9924388.015 1053380.036 4507378.39 6199701.274 5994034.752 7141087.413 5341040.927 6964467.078 11670395.33 2317869.41 4306792.127 8731377.011 8487305.447 9140005.827 10344731.45 6322365.452 11219867.16 11178624.69 2599578.379 1848568.996 0 0 0 0 9233842.3 6675701.246 4083021.386 6641596.246 7231890.538 8477400.918 9533594.012 9934546.941 9808520.425 0 10522920.87 3045055.803 8431606.417 3654677.272 3923336.545 5071466.515 9793046.23 3684531.392 5267376.814 5366192.309 10324922.9 8865177.784 3948717.28 9221290.169 4423800.719 3684524.75 6874181.998 8974180.859 14477977.89 4779145.539 7307241.931 8373655.399 5550322.609 8259842.272 7154519.979 2014841.432 3598215.722 10951310.64 6745873.54 13529361.09 8655995.112 6062660.601 693364.8602 1930664.069 0 0 0 0 7186379.256 7825554.397 10215130.01 8184803.279 6613539.735 4970674.367 6038794.639 8078455.987 10732231.15 11144489.1 3133677.669 2035298.862 12181808.88 8797199.793 0 9160721.568 7454127.706 6168308.485 8462703.02 7838468.252 7617886.625 8715044.368 13397847.9 3487376.07 5597431.893 3576774.342 3671104.666 9722963.432 5891234.977 8629458.077 10736807.65 3212312.871 6325177.825 7430386.362 8225851.483 604604.2001 7208884.158 6426523.242 6568935.565 0 0 0 0 C11253 Cefsulodin M+H-H2O Unique NA 515.0667 60.4 4 515.082_61.2 3395504.163 0 1777630.836 1833948.477 8708740.925 7272656.936 5108783.024 5187286.989 0 5725088.278 8486202.628 5668212.833 5057675.825 5437467.763 4502091.401 0 8496381.542 4337695.165 0 5847188.792 9259319.835 6556081.217 3677875.153 4501072.989 5169008.582 5745649.334 0 6498505.797 6351156.132 0 0 5834389.421 0 4966436.833 10159358.42 0 16894406.89 6627223.047 4426555.672 6706156.354 4708953.396 4955158.284 6216890.404 9286758.403 5781641.321 0 2212980.514 2219836.843 0 243710.1459 1956642.571 646631.4215 7785502.201 8386571.557 9486487.168 3561675.196 6230868.571 7842709.707 3316682.531 6897334.733 4153565.228 3692496.85 4381802.777 0 5378861.653 0 5273740.841 0 5994232.094 5730279.71 0 6053216.353 8623816.567 4684345.545 4165603.82 14211966.78 1704405.856 7535540.417 5634406.516 3691923.82 3538251.999 5184113.984 7494580.577 4985444.659 9753086.703 7998836.69 6265308.676 6353301.472 4697288.23 7222778.323 3861550.009 7917443.229 10117810.85 6614588.388 0 0 0 0 2747802.916 2975563.2 2384288.816 3515039.532 6962912.506 3205146.156 2886374.272 2183109.872 7087663.379 4014829.597 7853296.848 0 0 4163584.514 4466049.923 7887232.118 4331020.298 5417218.75 0 8825861.123 8522120.449 4903220.744 4332555.883 1787903.442 7342332.454 2616433.311 0 8956550.355 2757391.15 0 10356740.82 5535472.202 7168857.938 0 7549779.798 8275840.971 8788211.869 9218636.821 12041015.86 10422557.29 8674918.742 3727867.253 10743078.02 9861339.067 1369923.552 3826256.31 0 0 0 0 4268862.746 8805115.896 6757374.383 6943535.181 6486185.195 3111102.909 5063294.62 3262995.622 1961048.168 4547258.616 5987458.242 5579123.172 4622374.409 6849685.815 13444456.74 2270177.526 0 7787869.9 5442115.152 3793932.683 4152698.188 4456789.245 13235155.45 4603256.774 2527298.666 9166369.706 11940799.12 6766125.394 7646273.844 8355868.043 5476951.053 9322098.886 8301090.151 4551911.916 2339654.853 11071530 6115384.416 5029240.758 5416542.218 0 0 0 3435890.536 C18032 dTDP-4-oxo-236-trideoxy-D-glucose;dTDP-(2R6R)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl ester;dTDP-4-dehydro-236-trideoxy-alpha-D-hexopyranose M+H Unique NA 515.082 61.2 3 515.094_113.9 0 7689368.414 6488324.034 4855001.937 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1982909.444 256704.8943 1044096.236 632813.8373 5635710.337 5616992.808 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 761656.9712 594875.3152 0 1234776.069 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1478579.084 1404041.648 1232615.025 1079019.898 1349749.245 1957759.058 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1009899.149 0 957376.9883 6715827.48 C18901;C20641 Triflusulfuron-methyl;L-Threonylcarbamoyladenylate;L-Threonylcarbamoyl-AMP;TC-AMP M+Na;M+Na Multiple NA;NA 515.094 113.9 2;2 515.1157_78.9 0 354054.8837 145007.4995 0 2691745.338 2831109.548 479247.3479 1742021.441 3468974.842 3203749.993 3359292.344 4839697.44 6509121.254 2700091.44 1188838.834 5312539.761 3412238.939 918613.7026 0 2207169.662 1060891.47 2598808.776 2589177.517 3745971.541 2421980.27 1204844.285 5863219.687 2329850.89 3695336.224 3507964.752 2965498.336 2043453.9 1951984.943 5198419.428 0 3023341.626 5357014.344 5230462.14 2209321.615 3117537.415 5502441.047 4942840.675 1971326.321 2955631.164 1546818.198 2379631.174 0 0 0 0 0 0 0 0 0 0 2530905.822 1972901.737 1518471.65 4744744.143 0 3610874.653 7485518.798 3000975.387 2310263.485 0 1174502.603 0 3085920.595 3391124.404 0 0 0 0 2383392.603 3401492.998 0 0 0 715595.9601 1409250.337 650462.5494 1698500.975 4543925.634 0 6502127.99 1975390.431 0 0 3293266.26 1106049 0 0 1078466.451 0 0 0 0 0 0 0 0 2700981.804 1121699.059 3751540.559 2033351.235 0 1293115.848 2003065.475 0 0 0 1949266.694 0 0 1536318.849 1211007.291 2262107.153 0 1192849.942 0 0 4116617.037 2055673.216 0 2639070.699 0 0 8352676.206 2685269.586 2580658.441 2375981.409 0 0 4563300.508 0 0 0 1545503.946 1284382.624 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2591287.777 1974286.553 0 3845143.778 0 3191065.759 3084553.682 5963213.811 0 0 0 745384.4986 803899.0955 0 0 2649640.584 0 1749294.092 0 0 0 2626303.24 0 0 5022406.398 0 0 0 0 0 2835693.983 0 0 0 0 0 2594260.309 C11199 Cefpirome;HR 810 M+H Unique InChIKey=DKOQGJHPHLTOJR-WHRDSVKCSA-N 515.1157 78.9 3 515.214_113.3 0 3760964.816 2759224.473 3491905.506 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2532488.852 3341511.579 5509734.392 3851084.384 1808664.214 1739307.259 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1613089.924 1925374.317 2741245.252 3511010.579 2541568.546 2790185.503 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 811710.5758 841331.3988 1279845.689 1823457.098 1759759.73 1459703.614 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1751970.425 1748137.963 1995412.974 0 C10518;C17373;C17374 Piscerythramine;OA-6129 B1;OA-6129 B2 M+ACN+Na;M+ACN+H;M+ACN+H Multiple NA;NA;NA 515.214 113.3 4;4;4 515.2633_48.7 0 0 0 0 0 0 0 35205.37562 0 0 0 0 1085001.713 699577.5992 0 0 22455.69142 502775.9529 880689.9622 0 511437.8512 673137.4389 0 0 0 0 0 1410604.485 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229300.6671 347770.9163 0 0 0 0 0 0 0 0 0 0 784383.8053 621591.6973 0 0 0 0 0 0 0 0 0 0 0 0 0 0 459615.2423 0 0 0 0 588383.4488 0 0 256778.5109 0 0 263135.006 0 0 217092.2098 0 0 257590.2762 0 238484.6346 0 647140.7903 0 0 0 0 0 0 0 0 0 0 775711.6594 718526.0767 0 172150.7985 1113786.286 2078903.626 1859662.472 0 0 269814.5223 887403.8534 489104.7936 439809.9067 182613.541 62623.73328 786467.2166 99476.82807 616496.202 0 0 138590.8304 245802.959 176463.2982 0 0 527768.0502 411068.9133 0 333524.9617 655510.0805 1216312.246 1428768.788 0 387765.9617 62919.57061 256305.751 0 211643.9486 0 0 0 0 0 0 0 0 0 0 590210.0461 187965.0049 123306.3276 0 1055532.841 593306.4485 0 0 532437.6346 121820.0731 0 0 0 0 0 0 813807.6385 0 0 801943.5626 929632.2708 534679.841 0 0 0 427969.3795 0 1372770.219 0 0 0 88199.56926 0 0 124808.9043 0 0 0 0 0 0 C07376;C08843;C08850;C08854;C08855;C08858;C09716;C10010 Procarbazine hydrochloride;Adonitoxin;Adonitoxigenin 3-O-alpha-L-rhamnoside;Aspecioside;Calactin;Calotropin;Convallatoxin;Strophanthidin 3-O-alpha-L-rhamnoside;Roridin A;Mucronine B 2M+H;M+H-2H2O;M+H-2H2O;M+H-H2O;M+H-H2O;M+H-2H2O;M+H-H2O;M+Na Multiple NA;NA;NA;NA;NA;NA;NA;NA 515.2633 48.7 4;4;4;4;4;4;4;4 515.3658_27.1 0 0 0 0 0 0 10977125.61 15597088.23 17327354.62 16474853.79 20160031.62 22794854.29 26845123.35 14803927.43 18154597.93 15591887.35 12361537.84 16377470.01 18447405.18 17966995.38 15434363.04 19161933.2 6530655.651 25828229.34 0 0 16033727.39 24078690.57 11567678.36 65460065.78 26458288.42 17379869.59 9108424.308 17587948.88 0 63684581.11 15633384.86 11804794.17 13712110.59 20473230.02 17251221.77 14625701.66 15020715.48 14504476.05 0 0 0 0 0 0 0 0 0 0 18581622.21 12148414.23 0 18270518.52 28736054.55 13662316.6 16938837.87 11495726.21 36045316.54 6625252.637 14407959.27 29801781.2 18584927.31 16753979.97 30700041.41 7910612.416 42822862.06 29971953.43 0 0 15871607.11 31996500.6 24089218.28 9571693.647 22679654.83 12081389.72 22851591.09 15506194.21 40222806.27 28097514.5 32980841.66 10838831.99 16772117.32 22575794.49 21146495.34 12127507.03 14153700.59 21774921.79 0 0 0 0 0 0 0 0 0 0 13518912.3 22796200.95 7551271.251 9795856.007 24540507.44 47861769.64 49220242.86 18462902.85 12279185.25 8917987.634 24475777.77 27517818.16 26278747.52 22271901.92 23506958.91 41546922.87 22799633.81 18329595.18 0 0 17607930.6 18132272.72 17512175.96 10096791.58 15421974.37 23887776.12 19546944.9 10754785.18 14445761.76 16709527.08 24808502.45 28108927.77 18314616.88 15607659.06 13300749.12 17729366.6 19147195.98 19169977.79 0 0 0 0 0 0 0 0 0 0 16389593.53 13390493.71 11828907.07 13051854.72 18471590.17 6990026.33 59701756.91 60423546.56 23771591.19 14695698.26 24833712.18 19312799.64 0 10016741.58 20805737.88 14314712.13 25879522.76 0 0 14968501.72 14373177.09 23231199.24 15236788.12 24525394.26 17286848.37 19355819.63 18789505.94 29392451.75 14577513.69 22348915.58 19112768.11 21962460.5 16476744.59 14631994.39 7738663.742 0 0 0 0 0 0 C16146 44-Diaponeurosporenic acid M+2ACN+H Unique NA 515.3658 27.1 4 515.3798_26.5 0 0 0 0 0 0 2977056.498 4621431.098 6975622.109 0 0 0 0 5679500.591 0 4371010.982 4023059.023 0 6475946.878 0 5218380.242 0 0 0 0 0 3854743.649 9042400.508 3077600.102 0 0 0 0 0 0 0 5175511.611 3991996.609 0 0 4783763.675 3871533.209 4180835.789 4010592.909 0 0 0 0 0 0 0 0 0 0 7496817.421 0 0 3891826.133 0 3718034.152 0 4431943.032 0 1371065.757 4027156.418 7485604.01 5236293.253 0 0 2242408.012 8568752.956 0 0 0 3955857.774 0 6230132.749 4394088.237 0 0 0 0 0 0 0 5290301.881 4878404.867 0 0 3977432.948 4240153.116 0 0 0 0 0 0 0 0 0 0 0 4122399.9 7399617.469 2932595.727 2304777.729 7146594.294 0 11426543.35 3727941.756 0 0 5837640.212 5171626.439 5821825.852 0 3902638.57 0 5521292.131 5901974.395 0 0 0 5627195.848 4702733.496 4396296.61 3615859.518 0 0 0 4372561.083 3936966.553 6895634.101 0 0 0 3810907.859 4724034.146 4064156.11 5510265.613 0 0 0 0 0 0 0 0 0 0 5544681.042 4560564.219 3595692.496 3127892.736 0 2558729.841 0 0 6605281.374 0 0 5572049.052 0 3388119.051 6808400.64 5673373.023 5527059.464 0 0 4799062.082 4797838.492 8171722.372 3984844.414 0 3707544.131 5593611.874 3798474.248 9853242.058 0 5791264.419 4747592.959 6842319.441 4142313.478 0 2561023.767 0 0 0 0 0 0 C08627 Hopane-29-acetate M+2Na-H Unique NA 515.3798 26.5 4 515.3984_26.8 0 0 0 0 0 0 0 6191729.53 4943097.898 0 0 0 6825729.479 4721826.912 0 4587742.295 4819980.48 0 6876979.804 0 6276703.199 0 0 8427432.489 0 0 6167705.503 12586510.28 2883234.951 0 0 3701913.525 0 0 0 0 5899834.359 3723149.45 0 0 5825024.125 6330698.071 3941101.486 3861809.311 0 0 0 0 0 0 0 0 0 0 7434433.621 3802127.467 0 5406312.255 0 4349709.947 4946973.168 4132421.734 0 2404474.587 4635231.951 9488474.712 6856519.16 0 0 3747541.462 12779205.17 6256942.668 0 0 4917259.429 0 7016664.054 4901559.327 0 0 5031221.319 0 8262627.916 0 0 5299171.796 5648146.06 0 4770964.834 4488330.245 4304909.426 0 0 0 0 0 0 0 0 0 0 0 5197345.955 5615694.417 3475630.006 3212985.317 7931941.254 10857520.49 13683742.51 5551632.306 0 0 5030152.099 7123778.142 8436405.155 0 4406587.85 0 4972944.559 5707472.379 0 0 0 6314296.862 6010059.677 3216993.52 4378556.54 0 0 0 4213383.043 4711229.993 8615485.185 0 0 0 4709572.554 4866767.743 6012352.143 7019257.124 0 0 0 0 0 0 0 0 0 0 5780067.067 4871641.629 0 3811380.905 5790538.917 2699469.975 0 0 8568943.251 4143151.325 0 0 0 3778873.629 8904085.308 5947167.841 7773095.751 0 0 6186647.783 4194469.688 8481354.402 5278650.776 0 5247950.149 7934772.786 4415242.318 13477660.72 0 6361157.219 6004886.655 7479392.011 4342403.744 4146595.892 2990848.452 0 0 0 0 0 0 - - - - - 515.3984 26.8 4 515.6986_24.7 0 0 0 0 0 0 724645.4758 1135041.678 993714.0593 695031.8282 1832150.606 3447486.474 841600.6023 1218304.616 696518.7205 0 773624.922 753397.6133 653123.337 700625.4331 372211.5664 1118203.763 0 1036774.26 2123909.86 0 0 1484701.429 0 0 0 0 0 0 0 0 1799316.444 309353.4491 301680.4367 0 635665.492 294824.7077 994917.8711 2186414.316 0 0 0 0 0 0 0 0 0 0 1675515.908 569581.7885 0 1724995.614 1413343.81 1770858.022 1561520.822 1059447.103 1277982.108 0 1002585.355 1104979.147 1278767.805 937937.994 769445.8799 780056.7018 1527572.131 786066.765 0 0 706557.5716 1992412.907 1935052.108 0 2493651.436 235414.3136 847502.4627 199633.568 1747290.424 1950973.702 0 0 1226396.282 1903908.003 763019.6656 839828.2075 893259.6987 1211249.661 0 0 0 0 0 0 0 0 0 0 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11158955.8 0 0 3880812.41 0 3644731.803 9082515.454 6971353.448 0 0 0 0 0 0 0 0 0 0 5101563.039 3153104.612 2664308.367 1591617.214 2833742.591 2085035.647 24746344.18 26874549.37 10898309.81 3178228.534 9225133.905 8122911.679 0 0 5099151.775 6331023.568 8284758.881 0 0 7822070.683 4430580.334 0 5025336.873 0 11368827.06 7214251.494 4898172.698 6578469.12 0 0 3338543.314 6327438.385 6740429.752 3625987.441 3379228.06 0 0 0 0 0 0 - - - - - 516.3566 29.1 4 516.3741_27.8 0 0 0 0 0 0 11748436.75 18800475.02 19502596.24 16614423.5 23356502.83 23631786.95 24374131.76 16685017.51 17363599.14 16545661.91 14737743.44 15565147.57 22878297.39 17704267 20089752.32 21347370.53 4523296.202 34608452.18 0 0 25086386.24 36995716.66 16593038.71 35481606.21 22117272.37 26147033.73 5831906.969 18791891.8 20778747.86 45774921.1 22426660.24 15295802.82 16080156.15 24492842.62 19349998.67 19644114.69 15606077.24 18524597.94 0 0 0 0 0 0 0 0 0 0 19869126.43 5912904.29 0 24677989.99 20377029.12 11851246.17 14357647.72 15632264.98 22588226.37 8452377.009 15676591.68 28267762.26 22549625.48 15308261.24 27418834.83 19849100.28 41413151.55 29263767.05 0 0 21690936.8 33337944.04 31291599.52 16052899.79 23893344.14 14407020.34 17318233.7 21108093.31 33532796.34 18455348.4 22544886.03 14539119.61 15697625.08 21207606.83 17179685.85 13090705.43 14762670.09 23803433.29 0 0 0 0 0 0 0 0 0 0 18054414.64 22562297.16 14296089.64 13792210.04 25250104.64 39010185.6 41403043.66 21149205.4 12430132.51 14253549.07 14143000.89 24021244.39 22523612.85 21200092.2 20993543.2 27574838.93 21932345.13 22742248.17 0 0 20776741.14 22724432.26 20677775.8 10926003.33 18428473.56 20374302.63 26017722.29 18195695.42 17546572.65 20442911.1 31178778.6 34367266.31 19187226.79 17078323.3 14081976.55 20810811.79 20717659.33 25959667.48 0 0 0 0 0 0 0 0 0 0 16952437.79 16274474.98 10450031.84 15054173.71 14963117.54 7909288.629 23967230.57 25588023.04 23009021.85 16486710.39 18525442 19194282.15 0 9352696.676 30941487.2 25385818.28 22954872.72 0 0 22091298.6 17810114.81 24395339.88 19136655.94 28371821.86 29489223.95 29915333.67 25501355.06 40029718.83 27274722.1 18590974.61 20391626.91 23348810.03 23794296.58 16165594.55 12882582.84 0 0 0 0 0 0 - - - - - 516.3741 27.8 4 516.426_21.8 0 0 0 0 599693.1696 849993.934 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 454882.5982 455938.1579 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 480934.2856 493807.999 0 0 0 0 0 0 668100.2569 984641.8359 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 822788.3927 714481.0379 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 704778.4344 786832.5112 173381.8835 51449.33235 45056.65455 591138.4994 298076.4569 289511.049 418991.5098 327490.4435 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388253.2154 406870.0321 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331379.7594 450043.7259 0 0 0 12190.16104 9205.4081 0 732237.1899 927458.6425 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 984500.7597 726203.9287 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 658789.0627 711238.2198 0 0 0 0 - - - - - 516.426 21.8 4 516.5589_58.6 0 611744.958 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5126077.324 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 552703.0755 1084094.595 972397.8856 3317247.637 360190.2466 934097.8226 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1891776.527 296681.5761 1915709.453 1928304.717 926828.3581 759650.4886 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 671290.6622 583940.8397 1933636.268 3023258.216 1044096.961 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1331416.215 510564.8046 3203230.905 0 - - - - - 516.5589 58.6 4 516.6532_69.3 2221243.093 11550791.09 8004686.527 7239321.62 4196805.494 5053119.581 1575169.692 2323878.206 5865180.668 4102461.873 5342838.308 5555999.161 5581622.712 4099501.492 5030683.494 5531531.932 6391667.338 4689146.047 3598666.14 3986682.419 10381116.72 8781847.957 4254753.548 5515916.643 10488994.69 3884778.823 4115143.91 4820092.209 10950850.39 4242290.775 5275453.45 6626188.065 6060171.186 6129720.436 6813858.458 3662514.371 4968979.07 9334820.871 4366997.972 4511097.731 11859617.05 9641757.078 8411915.362 8309834.153 6418904.569 10125559.75 11606275.7 10131755.63 15690527.49 13012990.16 7296896.186 7073595.532 2403809.415 1880638.8 9371383.046 4163523.963 3959668.024 3897530.113 3450235.616 6617905.368 7428226.362 6280178.02 9133740.439 10354147.7 9943352.764 5689163.331 3392062.814 7403485.548 7461987.572 9193080.138 4374156.638 5697433.433 2282588.097 2302149.776 9430837.645 6005932.99 7331443.469 6033064.014 5819024.567 3986602.272 6141209.697 5739417.271 8434250.847 12141586.69 2394009.482 9610594.013 9235656.369 8581432.165 3727701.995 7074581.821 7383599.463 8842253.073 3458325.798 4264219.329 7687662.269 7943461.257 13347870.11 10261584.95 8101300.212 8639837.45 2108613.605 1877212.957 9012364.336 5502517.817 8626795.759 3982692.183 3962450.8 5727726.976 2972738.073 1293057.387 10222369.93 8963533.526 7048482.54 7346490.495 5002226.958 6400114.298 4256579.937 5382598.055 9372386.896 5747793.081 2057070.603 2163485.821 7263631.68 6430973.465 15482531.22 9264031.205 6501288.57 8800047.67 8850911.915 10728414.44 7864234.971 9847406.896 6941784.536 4201567.216 8910564.174 4641222.985 7299009.394 4431591.367 7368713.865 7395726.148 3106396.558 3023139.287 8086646.782 8548701.907 11319587.15 8773776.782 6371317.616 8390103.438 1912039.548 2182036.445 6404719.705 1245443.946 8210725.521 3061521.653 9714129.832 4463312.08 6838852.547 4122773.077 7355340.908 9233213.292 8931886.225 12645071.1 2595899.336 6211210.491 5193313.886 8454447.629 5139935.923 1788597.393 1929969.948 8563201.875 5276433.112 6147042.49 6072831.593 9447281.117 11155908.97 11703309.16 4939584.884 4641992.879 10661253.02 7818011.943 5024993.002 5994848.356 7487746.829 6768750.441 10933234.54 4572706.732 7674818.534 8136341.937 8741229.205 9916290.256 5746585.103 C16333 3-Hydroxy-OPC6-CoA M+2H Unique NA 516.6532 69.3 4 516.7435_57.1 5096740.529 12337583.52 5604472.14 5381850.281 9852625.229 10232605.46 14509052.78 12698058.72 12526784.3 4917722.685 4905443.331 12700448.29 11911723.35 6860547.303 13891428.41 5173552.625 13129513.81 14290958.21 13615718.48 12405559.16 11998230.86 6305866.224 9600868.251 12524539.15 9017965.823 9937283.877 12431767.52 10820143.96 8339495.646 9884733.546 13907468.94 12450075.87 13053309.36 3957019.312 6555605.348 6888770.271 11380805.17 13068693.38 13396658.04 14146606.97 10002040.41 7794141.779 7559861.715 7122080.685 9404626.432 8937504.043 5832517.505 5833271.737 6953892.848 3511615.462 2735241.135 2850434.866 8484385.382 9310350.215 12909711.61 11768166.14 9414142.339 13892030.04 12495181.88 10003320.99 13126041.19 11536646.26 12330050.44 15409991.07 9807316.638 10618830.81 11032778.75 11002443.39 10184715.83 11415755.58 14585653.65 12798720.8 7947898.907 7492256.565 11363462.21 11752720.47 14941360.26 11461267.5 12242407.44 11399355.44 13110402.48 13157952.02 11156684.63 10676899.21 12385214.9 10579587.91 11327329.37 12651573.01 11212929.9 11807672.79 11440063.88 9720954.182 6216898.64 6264802.749 2196291.087 2630441.931 2571692.539 3135549.715 3200599.413 3516359.939 8238190.104 7833128.697 7147574.611 13121592.53 11734532.07 14110764.16 13868011.91 15171296.7 13891149.74 6946898.943 9520062.867 10877466.96 7752495.675 12539406.57 11569772.83 12113549.66 12765479.52 12962986.62 12445005.7 13935915.78 8071991.847 8869570.664 12000907.72 12520172.17 10203819.21 10910770.65 12716092.26 10696671.21 8767630.304 9351654.594 11141643.85 11336593.12 12066431.41 12269930.55 10267581.63 12042067.02 11600631.22 11931651.8 10560272.53 11488238.55 7975663.994 7189288.707 3131482.276 3380607.117 3461778.918 3786442.23 3423742.264 3305365.841 9980841.081 10055148.82 14771651.37 13692689.25 12558964.88 13616459.45 11834724.39 12389929.85 9005356.597 8003400.533 11128399.3 10028764.69 12546849.04 12650383.56 10025018.84 11974434.36 4916697.681 10408042.9 12804579.98 9306109.622 9334640.553 11001373.61 10741215.17 11974193.63 9497481.54 9510573.928 11215942.37 10651767.44 12622299.29 12768399.83 10979219.85 11957354.45 10779033.86 12087497.38 13939160.54 11042629.26 10406793.65 8470259.884 9592001.004 3013919.856 3213710.66 2725274.21 4542784.131 - - - - - 516.7435 57.1 4 516.8364_58.7 13190449.16 15915963.68 11288373.6 11703667.04 26974072.65 25790170.47 17415455.43 16830430.01 15981963.41 9464506.123 16112984.28 13834133.68 18407891.92 13241401.74 10399899.89 18199519.17 20097389.03 25004274 12788465.02 9602009.336 13001178.24 15733874.38 18394230.62 22732256.86 24828737.68 21706168.52 14620477.02 17493635.14 11664858.99 17681057.68 11860165.38 20479338.3 11577407.81 24357633.97 11664386.11 16872216.92 11494732.45 12795322.41 14794304.76 17258088.75 24425221.69 23122927.87 17541675.94 11573858.52 16944515.75 20835664.97 10261158.91 11739693.94 12116282.78 6692148.505 16881808.7 16433593.34 23123251.01 20986090.65 18022510.02 18697033.42 15199714.13 18209993.88 14925535.47 11955462.71 23038252.83 23679911.41 18432863.5 13514631.19 20694759.51 14346575.73 16742341.78 10177742.62 10513074.68 15680157.29 24384131.58 24336516.73 18489011.83 18867824.57 14934420.66 20083405.17 25803974.22 8629299.83 14234046.56 13091540.89 18754996.88 13396891.57 16289336.47 16986141.82 12878197.65 12171352.62 8086334.023 17232913.91 18191640 9132265.777 18732485.9 17594016.4 21243831.35 21724115.68 15715697.7 16253443.67 7080510.556 6441916.246 12562312.2 13172076.17 18050525.1 18277323.77 14201322.04 16856295.67 16710905.94 23516781.82 15686883.8 24399873.7 15724054.28 8723305.075 31923264.21 15728239.48 21199083.77 16313615.69 14546017.81 17053394.89 19404605.33 18570146.16 13226623.28 19016533.03 17698780.41 18149521.39 8131014.735 18502049.06 23169197.25 8898191.573 21522146.79 19785152.09 16363461.52 15059909.76 20310288.87 16842636.65 9125578.571 18181753.1 7924974.847 16710402.57 17223360.68 16914611.57 16201085.47 24983404.31 21242212.13 11589177.42 13338021.33 12608765.18 7563922.574 5117356.968 8722825.745 9765048.071 17481253.06 16654428.26 20555340.07 14100479.17 20101012.7 14690291.95 18601455.91 12172483.22 22865937.71 26092223.17 17586999.37 16226931.99 20462488.31 14552440.94 16722849.17 15885659.34 16973313.06 20952222.52 10575355.78 16960707.59 17435750.14 22231989.22 22718530.43 18676520.61 18505714.4 13837929.5 20567432.93 20855187.94 23996286.93 18479344.14 18026364.98 18399172.36 15270632.27 18550110.89 22623228.89 14858536.97 18936652.52 14974877.06 17503157.75 7646345.467 10014527.35 5289775.878 6142679.614 - - - - - 516.8364 58.7 4 516.8568_30.9 0 0 0 0 0 0 0 2477934.638 0 0 4982537.837 0 0 0 0 0 0 0 0 0 0 0 0 3822508.331 0 0 0 2841865.528 0 13769434.06 0 2237630.852 0 0 0 1394584.692 0 0 0 0 2522808.632 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1751172.266 0 2837756.214 0 2683463.067 2650078.89 2757326.104 10812350.85 0 0 9936134.919 2906079.487 0 0 2453714.662 4001848.294 3884441.244 0 0 6670553.071 3050179.655 3345110.097 0 0 0 2060415.657 0 3683366.505 0 0 1246772.701 10857700.97 0 3036140.306 0 5932648.768 2637089.259 0 0 0 0 0 0 0 0 0 0 3772345.003 3833272.244 0 1519735.195 0 3153532.597 6401652.645 0 0 3042196.522 0 4300486.649 5348834.957 3110177.342 4855463.198 6718434.772 0 3752398.367 0 0 0 0 3470957.605 0 2593091.692 14807139.05 3792457.209 0 3143961.565 94847.37954 0 6272852.462 0 3155838.431 2452942.143 2673531.205 3424669.417 2434932.169 0 0 0 0 0 0 0 0 0 0 3920295.37 0 2503345.783 0 3078470.611 0 14634336.61 14395351.69 3864132.59 2242257.194 3980042.5 3828373.949 0 0 0 3695560.345 0 0 0 3561163.757 2613581.897 4336187.724 2787426.45 0 4166236.183 2145936.108 3728728.39 5105861.174 0 1977951.953 1545499.305 3732185.934 3883627.639 0 333478.9441 0 0 0 0 0 0 - - - - - 516.8568 30.9 4 516.8971_64 0 0 0 0 0 0 0 0 0 9413553.521 0 0 0 11519131.38 10961671.91 0 0 0 10768469.64 7753694.21 8815242.9 11739381.62 0 0 0 0 0 0 9287463.059 0 0 0 11473676.64 0 0 18915944.16 4496268.207 0 9071842.395 10827709.04 0 0 0 10637035.96 0 0 0 0 0 0 0 0 0 0 0 0 7160260.494 0 14658974.52 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1052829.029 0 0 0 0 0 0 11553900.26 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15230779.24 0 0 0 0 0 14549543.09 0 0 0 10214147.57 0 0 10345385.3 0 0 0 0 0 7832720.903 11548808.44 0 9302329.251 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2795905.837 15187500.55 0 17065139.76 2572237.18 16681965.65 0 0 0 0 0 0 3647031.759 0 0 0 0 0 9245014.734 0 0 0 0 7445630.628 0 0 0 4693544.504 0 0 5923788.779 4493065.146 0 7041125.526 0 5363855.116 0 0 0 0 0 - - - - - 516.8971 64 4 516.9286_19 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 512203.6388 450977.4517 469877.1013 0 0 521085.8937 0 620372.5669 0 0 0 581434.3219 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313507.5488 361895.143 157004.6721 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 129081.3625 99059.42907 150551.5252 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5113576.493 - - - - - 516.9286 19 4 517.0024_62 5515337.277 5794570.472 7324404.549 6238626.798 3561701.828 2143337.632 2136129.039 3047046.482 2589007.658 5265790.39 5468138.657 7341152.358 2726161.731 3118060.51 1297524.207 3865051.101 1234548.788 838025.6295 3984786.775 4603218.651 4889329.129 2394713.445 2473555.34 3287960.894 2846474.083 2118377.089 1169273.137 6093734.038 3273318.02 4544350.471 2719849.417 1230409.664 1101963.421 444279.9883 2439462.867 5535776.569 3072638.256 2163398.284 3107941.627 2533542.996 1867983.495 1410845.683 3917132.92 3745500.013 2797985.599 2648126.686 8490293.383 6728518.145 8338205.482 6789131.24 577632.5061 1484755.385 1104433.847 1640848.356 3272769.598 5860714.564 7395085.556 4673775.323 3430803.813 9413761.863 4924648.731 3200231.306 3036130.826 3666411.577 5639491.411 3812582.522 5522061.473 6898518.526 7296540.926 5216329.352 2371137.341 831510.8336 1137275.622 880952.1783 3163209.57 5945425.477 909943.1426 3754367.961 2682909.989 2057216.06 2502172.818 2792324.498 4132396.337 3352924.872 2069252.566 3607860.441 3499901.123 1022899.111 3319377.28 3357099.884 1324161.222 3722155.283 2222578.2 2258482.311 1260977.729 2006200.733 6488872.913 7343488.154 7699883.071 8480352.051 1575437.133 1387936.593 4986362.665 1576747.496 1167437.771 1323664.121 3347818.313 1139523.839 2305359.867 0 0 6196080.213 2534459.504 5096360.358 2105956.719 2180764.754 1392064.502 4684072.415 3573117.631 4577629.571 1593208.7 1296242.913 5090180.767 925680.8185 2913282.773 4198497.903 4299439.545 2141154.856 3444242.865 5225288.235 3813374.094 1544779.741 2432092.351 1086596.98 4042708.043 3690939.116 3374100.54 2509489.87 6262233.43 1615280.452 1932424.302 1886326.86 6207023.256 7541533.63 2956853.215 2515562.024 7817609.201 8202354.257 1163995.384 1266218.569 2450248.646 1543716.547 3404594.069 2810697.957 3079775.89 2117413.661 2568602.71 0 3885023.031 4855612.919 2495232.819 3980284.611 2282300.222 1892512.804 1911913.015 2210008 2762840.921 1266068.354 1512672.823 2259827.374 2970454.736 4378900.857 1815860.036 5264641.407 4454422.394 2863680.774 3031455.28 3104418.545 2726028.231 3864279.811 4097195.01 3055204.648 1877839.133 4395856.688 2620354.564 2565836.045 2488491.918 10397642.79 9639376.943 2495734.869 7194816.393 C05686;C06229 Adenylylselenate;Adenosine-5-phosphoselenate;Fe(III)dicitrate;Iron(III)dicitrate M+ACN+H;M+2ACN+H Multiple InChIKey=XCADVMZZFPIERR-KQYNXXCUSA-N;NA 517.0024 62 4;4 517.0791_61 898014.3528 0 0 0 1591977.953 1463404.641 0 0 1214518.625 1617633.158 1578573.392 1537873.124 350720.0129 1260425.826 690808.0563 2791687.896 695459.3161 564315.4236 958076.3183 0 0 1480488.337 0 927465.9345 1373144.728 1440472.15 787413.6407 1506090.504 887261.1496 0 1089003.35 4900390.61 725347.4114 595896.1866 1272037.576 0 1172114.349 1175411.405 0 878223.6436 718299.6885 556485.3958 1897313.793 1517611.881 1450723.066 2042655.02 0 0 0 0 0 0 977656.8933 899078.4647 1897874.458 0 0 0 1580922.269 1170475.78 0 975977.3864 0 2871887.978 0 0 830964.4636 1261553.039 0 2675827.794 0 0 988052.591 966787.0848 1289608.301 3773804.917 2987791.948 548965.7612 0 622505.6692 308565.3451 361039.4382 0 939345.142 880941.7898 3049229.659 0 0 534438.0267 1003059.935 942277.7809 670222.4091 1534358.69 1893412.019 530052.5643 0 0 0 0 0 449174.8042 632717.6632 2854928.965 1581121.923 0 487918.3209 859493.3506 0 0 0 0 0 665006.3069 573506.5021 0 5608719.546 743528.0132 981339.6389 1022524.011 807330.023 670994.7441 580695.4033 1688160.992 0 1214150.566 1324567.856 0 0 0 1305172.036 1953284.889 0 0 2820703.847 3512079.804 1006667.575 1175859.867 969341.3464 1911851.963 0 685895.7001 1987511.197 0 0 0 0 0 0 420403.7019 0 956976.6479 0 0 0 961211.3385 687214.6068 571220.124 0 537278.3818 0 1392379.963 2290444.427 652342.5075 0 0 1164236.708 0 486779.3495 0 1459761.048 842976.1071 1785033.494 774209.3906 1548332.838 2950526.758 1420961.448 1263784.763 1249566.465 2076201.577 969222.5698 2244569.704 699865.3235 987478.9121 1507980.833 1341276.294 0 1376775.234 0 0 0 1021500.527 C06774;C12599;C20020 11-O-Demethyl-7-methoxypradinone II;Emtricitabine;Gonyautoxin 8;GTX8;Gonyautoxin VIII;Protogonyautoxin II;Toxin C2 M+Na;2M+Na;M+ACN+H Multiple NA;InChIKey=XQSPYNMVSIKCOC-NTSWFWBYSA-N;NA 517.0791 61 4;4;4 517.1163_78.2 0 0 0 833609.5788 0 0 0 0 0 0 0 0 0 0 0 0 2146430.752 0 0 0 0 0 0 0 0 0 0 0 597068.4981 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416346.8478 0 2634052.995 1365031.4 0 0 350039.5894 0 644250.948 705277.5101 491927.4866 0 0 0 0 0 0 0 0 667921.221 167090.4022 2552101.494 0 1379114.323 455165.1611 318942.6377 0 1836133.485 673790.6237 305583.9129 1003271.433 772233.2521 432318.4251 2592820.578 854885.4411 716527.3656 642165.4837 0 0 1181527.822 872771.8627 1450892.942 591974.2984 590740.2879 536841.7679 853306.7235 513689.6908 565576.2638 715363.1124 1610077.851 0 575238.8721 0 0 349882.443 0 0 929960.1936 0 0 0 0 876054.0229 0 0 0 0 0 0 0 0 766929.6906 415661.7635 0 0 0 0 0 0 0 0 0 0 0 0 0 574251.3099 0 0 0 0 0 0 0 0 0 0 0 0 0 0 413058.3312 0 0 0 0 857602.367 0 C10066;C10070;C10081;C10087;C10362;C14406;C14421;C16838;C17671;C18453;C19276;C19357;C19476 Gentisin;17-Dihydroxy-3-methoxyxanthone;Isogentisin;13-Dihydroxy--7-methoxyxanthone;Mesuaxanthone A;15-Dihydroxy-3-methoxyxanthone;Norlichexanthone;136-Trihydroxy-8-methyl-9H-xanthen-9-one;Kigelinone;3-Nitrofluoranthene;1-Nitropyrene;Alternariol;Norrubrofusarin;Bispyribac-sodium;4-Nitropyrene;3-Carbethoxypsoralen;2-Nitropyrene 2M+H;2M+H;2M+H;2M+H;2M+H;2M+Na;2M+Na;2M+H;2M+H;M+ACN+Na;2M+Na;2M+H;2M+Na Multiple InChIKey=XOXYHGOIRWABTC-UHFFFAOYSA-N;InChIKey=FVIYCYAHKMJVJK-UHFFFAOYSA-N;NA;NA;NA;NA;NA;InChIKey=CEBXXEKPIIDJHL-UHFFFAOYSA-N;InChIKey=RVRLLYKHCMHGKV-UHFFFAOYSA-N;NA;NA;NA;NA 517.1163 78.2 4;4;4;4;4;4;4;4;4;4;4;4;4 517.1533_77.9 0 0 0 0 1054450.898 489093.2701 0 0 0 429552.5882 634136.6333 730843.072 315405.0139 0 1950620.149 1393598.138 504256.0657 695581.4859 0 390880.5982 0 1064828.64 853637.9485 704789.4293 394524.2759 442399.7985 0 555741.4512 1254412.593 1388429.605 810581.2936 0 785153.4715 1267412.216 804135.3902 0 1170269.859 1363800.843 0 1462887.802 933090.7038 1407182.415 1070560.755 1044675.942 0 0 0 0 0 0 0 0 0 201508.2072 682911.2279 0 589660.7662 419705.2415 1683788.304 1087673.646 539319.7895 657005.2023 889815.82 719031.2832 2706725.465 684853.6304 1129212.97 1699828.469 598366.7336 848941.7434 299425.1788 0 0 0 481441.7175 424323.7744 682980.1112 398575.8857 587121.0623 915376.8929 778036.1468 655349.7244 553740.7943 1261264.442 502992.8162 696612.3082 0 757420.3336 394912.4723 643586.8921 0 527381.2645 0 0 0 0 0 0 0 0 0 0 1804676.51 623301.7321 2223684.129 342862.0062 565911.6561 0 0 0 1129062.189 0 361644.9178 699185.1554 0 0 402034.4476 689883.0526 1014484.671 2567161.95 0 0 810807.6629 546364.852 908751.5874 520417.3434 709808.1683 0 1239026.971 1452005.779 325983.6768 620100.9255 1026270.333 0 1424790.366 0 0 444090.1839 228252.685 0 0 0 0 0 0 0 0 0 0 0 0 543721.2459 0 0 599095.856 1634796.899 1794679.477 0 645781.6042 861421.5244 855809.0592 928155.2608 311784.79 0 0 611080.0471 0 0 0 629607.5642 1331710.658 1144838.256 137904.9085 800543.1174 928560.1524 988465.6849 487657.9299 916596.3478 882006.65 923209.3422 360937.6474 0 768677.9294 546265.1144 794739.1973 387436.6024 286448.0371 0 0 0 1659814.383 C00664;C09359;C10309;C20677 5-Formiminotetrahydrofolate;5-Formimidoyltetrahydrofolate;Chlorohyssopifolin A;Cercosporin;N-(4-Coumaroyl)-L-homoserine lactone M+2Na-H;M+2ACN+H;M+H-H2O;2M+Na Multiple InChIKey=YCWUVLPMLLBDCU-UHFFFAOYSA-N;NA;NA;NA 517.1533 77.9 4;4;4;4 517.2113_10.6 173224.5574 50700.97079 88389.59286 58897.03339 97217.00801 103615.0163 133552.6819 145954.2122 90004.89184 655073.9668 114426.0339 104724.8143 119245.7481 127393.8091 122374.7572 151248.3572 110473.1421 133721.9968 134279.165 106762.1786 40892.40203 128335.6886 143436.8314 1987132.692 333966.7042 115146.2331 115525.1843 112358.2976 1169055.328 95176.15264 114863.1107 101079.133 118604.7953 130703.6534 130577.9764 0 109740.3752 501020.1073 105449.2028 134939.6676 84012.54109 644115.6277 102058.3666 44663.23667 322861.0438 100768.7806 52588.04635 0 43152.494 111126.227 117886.4484 47307.45883 118633.0147 149549.086 121611.8988 148026.4281 132154.5121 133474.7113 120436.1622 159989.4155 153505.4658 164907.4739 139845.3053 545575.6385 191388.435 136561.6788 199537.3963 186678.1075 131429.0352 84243.512 121748.9802 190697.2284 166464.9294 200098.3756 218350.2353 1561502.16 220225.087 235549.7318 210726.4011 785642.5853 219291.879 566957.6991 166633.1177 151364.8871 203939.8179 168064.5638 155262.2165 174026.5498 137463.7798 176526.7034 228490.0403 189796.1819 137331.9707 183721.3674 123649.1391 169062.6218 0 150524.9123 119353.0278 139135.0179 138787.3249 140680.2576 141756.1961 139433.4216 144735.178 189158.4344 96508.36247 107877.474 0 1715510.452 562231.8924 139808.7783 114335.3517 135538.7264 149220.0806 131620.5803 110910.66 129067.3678 101502.4471 143973.7921 142835.5048 147951.1978 142959.0791 134713.0258 151308.2045 123818.2709 133673.0362 640898.9767 95525.10466 285680.5931 285345.2575 140021.9439 104624.6628 141079.908 91132.6019 122658.3581 1351074.553 109464.2796 75021.04785 114005.0715 132619.5657 152922.2527 132609.1743 144696.9823 145762.5294 147177.6872 122807.9441 137193.4478 148436.2634 158475.111 161326.3828 161693.8881 157162.7029 171582.8867 145810.9297 135591.1764 120970.4176 0 136813.0021 280176.5652 122766.7939 140794.2234 0 0 0 0 165647.8053 157318.5045 161549.4741 131070.7317 159002.2999 161786.5409 167077.1939 146468.0396 138402.3332 96123.69404 160262.1703 308432.2887 149840.5478 158650.5818 57534.34233 827157.7537 146329.3193 144635.1715 449927.7861 152820.7053 152491.7622 140198.4507 151555.9177 109090.1614 146555.2574 C08766;C09551 Harrisonin;Spicatin M+H;M+H Multiple NA;NA 517.2113 10.6 3;3 517.2733_69.8 559690.853 319729.8464 226195.3615 279594.1646 597740.7017 284232.69 1559575.713 1202261.38 710751.5267 651280.2733 729487.6707 798910.8436 709524.7912 598930.2634 1116936.566 585169.3958 917880.1374 1324286.853 833038.0359 1498746.796 651325.1005 720239.3203 1324657.771 0 289774.8669 387024.8189 1250483.184 947641.0478 1131651.652 0 1189947.557 1213753.826 1066886.958 1012951.595 647640.5205 0 719005.478 878166.4876 1444213.372 1351218.727 991963.1559 554330.1718 455656.6817 539422.9296 291681.9377 197188.5873 396134.451 583667.9568 0 277652.8182 601191.6888 338473.9623 410566.1286 348072.3883 947827.5104 1225018.491 1352405.185 964462.498 1091137.147 813754.3704 1128750.673 725739.2612 404524.9726 1414254.225 921852.0555 1213673.823 1016110.159 832731.0715 818559.0971 996945.2068 1130522.909 710836.3382 257680.1209 292058.7277 1017319.611 805517.4149 807177.0147 1445331.748 947987.0116 870906.1999 1101413.748 1301638.128 725539.9832 720061.4134 824574.4573 744232.7328 960827.8404 977187.1469 1134816.444 589015.2512 823463.4627 1096859.497 100643.9321 73792.79608 0 142256.8031 232074.6693 743998.4676 461918.857 495894.3015 357522.0735 292828.1565 764979.011 885647.5393 1007175.717 1306903.387 931438.3006 1053670.334 0 531244.669 1111748.962 1234422.147 617658.5554 1005669.442 1577143.437 1224985.076 1238237.514 683663.2099 875461.3047 1075136.94 386856.2831 352825.9928 1209466.866 1057409.394 1107131.97 712377.8199 866755.5118 613149.2687 475948.6763 893648.2841 604191.1053 1048875.69 491326.1945 1116098.877 588593.0112 1201293.635 1055682.146 1232258.914 0 776341.253 124250.5434 128937.0857 320397.9577 167582.7777 731271.4371 390904.8584 605653.3694 601630.7907 557454.2265 548252.6824 954445.5434 2215743.214 1283399.719 1604622.766 891817.6031 758166.2404 901258.6934 0 1460608.108 954393.1526 636893.0139 387820.4238 489947.9371 0 0 898797.8998 1131323.491 724235.882 586784.9176 1052020.73 532131.4383 707105.6399 1398644.837 829187.4534 919779.8189 610403.7395 672584.4637 873523.084 347415.3722 854540.2244 931594.5952 847981.5796 1117082.322 888547.5911 587282.9466 233378.0847 355205.834 278950.582 497219.3819 287908.1613 296166.6694 C07005;C08174;C08183;C12656;C14625 Flunisolide;Flunisolide anhydrous;Dexamethasone acetate anhydrous;Triamcinolone acetonide;Paramethasone acetate;9alpha-Fluoro-6alpha-methylprednisolone 21-acetate M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple InChIKey=XSFJVAJPIHIPKU-XWCQMRHXSA-N;NA;NA;NA;NA 517.2733 69.8 4;4;4;4;4 517.3346_43.7 0 0 0 0 0 0 1705826.116 5143382.565 0 0 0 0 0 0 0 0 0 0 0 0 0 6689791.772 3573790.529 0 0 0 0 2120478.444 853830.7597 0 0 0 1592770.275 0 0 0 0 3094864.729 0 0 403412.2378 0 5281859.987 0 0 0 0 0 0 0 0 0 0 0 0 14041216.57 12567.95525 0 0 0 0 412027.3348 0 0 0 0 0 1364928.646 0 0 0 0 0 0 0 0 0 993025.5289 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3111989.244 0 0 0 0 1753696.921 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1821106.43 0 0 0 0 0 1251155.141 0 0 5452256.086 0 736540.911 870446.2475 709958.01 0 0 733041.4159 1419749.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1019204.804 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1049273.361 0 1079560.631 1979681.603 0 C09043 Auricularine M+Na Unique NA 517.3346 43.7 4 517.3509_17.3 0 0 0 0 0 0 0 0 0 0 0 0 830039.7867 0 0 0 1309681.818 0 0 0 528456.2612 0 0 0 0 0 0 845373.6661 0 0 0 424017.8227 0 0 0 7434484.044 0 0 0 0 1681304.551 0 0 0 0 0 0 1018212.573 1216018.417 0 0 0 0 0 5811253.874 11411141.62 0 913690.79 0 0 0 0 2717955.909 0 0 0 0 0 1011455.534 1129531.298 3902878.578 0 0 0 1515998.462 1119465.934 1004166.385 0 0 0 0 0 0 0 0 0 4913472.972 0 0 0 0 3348122.92 0 0 0 50240.01958 0 765375.8815 315265.5112 438630.8304 296996.0325 162516.4291 730085.3565 995239.4435 181719.5351 638161.3109 920888.0886 1696771.145 0 1753897.958 2569001.208 1396239.25 674367.5655 1987166.269 2593015.878 497832.3165 638133.8513 2214933.828 512810.0723 746952.4327 81715.49416 102350.4236 169196.9642 425464.9196 530384.7243 156317.9085 573135.6869 399479.2856 998716.764 576524.2539 566693.2169 0 973739.0454 0 131602.7726 477951.5461 367299.0538 313299.4509 20351905.09 647650.0833 83778.39868 83404.26126 248564.1143 307883.7749 345435.7964 61730.99903 128611.6538 169676.6659 120110.9879 59751.47721 1260480.161 968404.9318 1608463.48 47884.57871 354244.4416 168141.3631 5871607.061 6621845.94 1647500.589 275197.8134 541402.1231 358785.3966 0 12190775.56 15914411.69 398605.0606 0 17897.90405 8919.652618 409617.8885 0 421145.3387 435881.4205 289471.2134 1367320.953 705042 602524.9476 616080.9683 287299.9456 494215.2524 30294.43975 455393.3573 0 35730.50607 112706.7444 3722.490276 12638.45762 1392211.677 145997.1451 197071.4327 1899306.263 C06694 Fusidic acid M+H Unique InChIKey=IECPWNUMDGFDKC-MZJAQBGESA-N 517.3509 17.3 3 517.3786_28.4 0 0 0 0 0 0 771095.5163 1907136.6 2099145.211 1587326.33 2587406.845 3538942.912 2093409.12 1631723.526 1770826.678 1406623.998 1342031.96 1341439.177 2353902.424 1724925.828 1794707.116 2910599.938 0 6257540.773 0 0 2219678.092 5151742.82 1294762.731 0 2728304.619 3326952.58 0 2777793.118 2648444.096 3905507.155 2128964.332 2548145.619 1361240.638 2506261.851 1907046.311 2111881.444 1309147.465 1826747.102 0 0 0 0 0 0 0 0 0 0 1763542.652 2087032.194 0 2641066.208 4420679.429 1105560.768 1258463.113 1498877.821 2355864.505 2726467.567 1742490.587 3774394.568 1940077.319 1789984.491 3206354.608 1881747.623 3114968.426 3225126.945 0 0 2063548.848 3112065.315 3131655.091 1863347.084 2492480.319 5102263.153 1954788.219 2320162.075 2898226.398 2104453.437 2079232.604 1641668.22 1657215.879 1955362.659 1703835.673 1674000.001 1494406.806 2492236.461 0 0 0 0 0 0 0 0 0 0 1838410.258 2515981.742 1731920.321 1482479.922 2319973.117 4251941.341 7508308.797 2060283.707 1600114.436 1340566.229 2148460.969 4588373.887 2986553.314 2400726.521 2280908.584 3512918.372 2139889.633 1781036.345 0 0 1843154.011 2382419.339 1982605.721 1291619.702 2005815.989 2588163.261 2877158.007 1359440.419 1888272.405 2194558.991 3168721.599 3925727.038 1684411.644 1573792.488 1689060.895 1966431.964 3659760.15 2552606.27 0 0 0 0 0 0 0 0 0 0 2821040.434 1504107.628 1022069.321 582429.3901 2023551.978 478279.6277 1993815.259 0 4048301.209 983687.5493 3020735.297 2625370.03 0 0 0 2365066.681 4905141.558 0 0 3213110.888 2042075.487 2264784.678 2519414.291 3066888.49 3332582.468 3535148.793 2779971.576 4874078.685 3845825.014 1668876.347 1830373.067 2200458.027 2876319.25 1969844.65 1329467.558 0 0 0 0 0 0 C09883;C17091 Lycopodine;alpha-Sanshool 2M+Na;2M+Na Multiple NA;InChIKey=SBXYHCVXUCYYJT-JRNWQWJGSA-N 517.3786 28.4 4;4 517.8332_55 1817204.495 1411563.712 1497770.051 1111987.714 352913.1084 660686.3919 0 0 275380.4626 0 997695.5886 1495429.518 9944390.485 907851.9869 2209502.172 1690722.049 556978.0899 0 0 1265146.965 797506.0739 445927.3793 2840974.67 0 2653611.777 3132553.966 360005.2495 1815169.435 2508322.256 0 1132582.853 0 2894102.957 0 0 0 4329342.042 1685266.87 1464252.804 1237447.007 3100731.954 4139298.178 0 249452.6204 0 448947.1518 564430.2973 1961626.872 2879443.903 3688090.459 4717370.429 3164034.562 798883.4922 919638.327 1583917.647 0 1523559.639 470889.6887 362678.5502 4129163.487 1610786.352 1058308.345 4082807.41 1653860.932 530531.4146 580654.2318 467122.3221 1046464.651 878753.2903 809605.1782 988380.0869 1132582.505 1217649.102 1098964.222 433529.7098 204012.1246 546686.5734 1567941.871 573987.3017 2337849.27 1742071.593 680411.4925 410984.9922 3635431.854 0 7656557.458 907432.7357 197604.0952 299675.1838 709400.8675 0 3860204.699 1177897.344 1817153.448 0 4772661.244 4557604.536 2311436.005 2085447.526 2894076.728 1087758.558 599803.7978 444247.7182 252569.5284 5472447.42 194126.8183 847360.1983 777688.0726 0 0 6943775.826 676466.1115 507613.0288 172062.9342 113934.4731 0 697531.6144 284378.5479 443460.102 2347147.977 828520.4515 760984.6489 302397.8296 1583568.973 7959155.775 761009.523 393916.6185 644826.2737 1854530.939 7435474.232 235507.804 1669759.771 4093087.815 271718.3975 1249263.912 204489.4386 479040.6786 181089.3793 2439519.321 1531559.347 668552.7342 1076320.656 2097643.043 3018818.562 2578023.929 2053214.06 2009399.718 2129948.274 868180.8942 946491.4025 630692.5191 866968.8147 749602.2144 642047.5198 670892.2085 0 0 0 841654.8473 1317747.583 1085344.091 1065713.048 5172772.675 7176193.156 11540876.78 720242.9781 964401.5163 815096.3673 801031.993 767375.1446 1698048.45 778777.6993 828602.8038 0 916806.0816 1424654.71 702056.306 1736837.626 3023870.103 717680.5397 1606158.092 739619.8154 964872.8927 966878.9271 820001.6628 831506.6668 647519.2997 2087748.138 1692385.796 2530273.764 3068962.597 - - - - - 517.8332 55 4 517.8991_67.6 3965370.122 0 179556.9615 2088102.447 0 0 0 0 0 1349561.021 0 0 0 0 0 0 0 0 0 0 0 0 0 0 93066.7744 0 1340441.703 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4158832.266 3085898.845 3172967.266 2328402.918 3360148.742 3837044.252 0 0 0 0 0 0 1986846.58 1710093.674 0 0 2414734.358 0 0 0 0 0 0 0 0 0 193907.3663 159999.655 0 0 0 0 0 0 0 0 0 0 293757.1763 0 0 0 0 0 0 0 0 0 2375565.136 864035.0949 698160.8519 1138685.804 3485010.402 842212.0618 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 918721.6025 0 0 0 0 0 0 0 381012.782 0 0 0 0 0 419957.1702 962369.821 1123564.523 3850611.01 1004143.135 3679365.884 1138585.542 758006.7246 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 413533.1642 0 0 0 0 0 1378633.852 0 0 0 0 0 0 575674.7605 0 0 0 0 440569.0856 427202.8848 4053009.919 3738206.231 1118544.172 2642386.246 - - - - - 517.8991 67.6 4 517.9878_51.5 0 0 0 0 0 0 622263.1629 1304157.306 0 0 0 0 0 170466.4184 1107655.263 0 817496.6078 396024.6509 165020.2126 1047356.331 213995.3771 0 567017.2865 0 0 0 567382.6493 0 339328.57 0 0 184011.639 3530199.324 204264.0553 195197.631 0 0 0 334536.5109 3329569.954 615484.8464 0 0 0 0 0 0 0 0 0 190867.6364 0 1080586.415 1343834.275 706596.7126 474334.3158 379203.3771 2609328.668 415397.1907 2189280.201 543601.5931 365422.4899 290347.6749 368794.9978 2507472.686 626407.586 946191.6614 2196334.381 2106204.158 900306.8286 1204287.76 311503.5567 374572.9923 676066.4653 360425.5191 0 302866.5243 366753.6006 343483.0877 1663619.183 556537.7929 320051.5432 330640.9269 1149583.642 581190.1811 1007199.727 265774.3461 392866.7155 579639.3684 215337.7719 345859.031 353411.7012 1422973.576 0 0 0 0 0 0 0 582345.4363 708285.72 242907.689 584108.7546 907109.8254 286106.512 589128.8405 0 250335.0522 0 362125.1217 1613175.996 2994401.797 1424135.876 278597.3439 0 2401107.645 1914797.743 1037644.285 287791.8099 1073705.701 760608.849 263228.7894 280964.1554 166525.7607 1997645.317 264444.5096 166891.6994 0 0 138328.8256 398180.1331 132919.6569 1041681.839 0 2014606.739 902917.978 355546.6666 489159.7283 315477.6826 2072314.291 1851240.847 0 0 0 0 2812512.43 0 822806.2156 1264028.275 238304.5345 610368.785 3368370.256 2052014.612 949281.2763 211390.6009 0 0 0 1022905.756 0 0 234013.3831 0 0 1615708.056 1757901.224 1132505.321 445401.3284 0 0 2294946.676 177613.7003 1531700.417 0 0 730313.1183 107461.3844 0 50219.49092 914299.5925 0 0 0 0 1214524.894 404280.4007 0 0 0 0 C04895;C08066 78-Dihydroneopterin 3-triphosphate;2-Amino-4-hydroxy-6-(erythro-123-trihydroxypropyl)dihydropteridine triphosphate;6-(L-erythro-12-Dihydroxypropyl 3-triphosphate)-78-dihydropterin;6-(1S2R)-12-Dihydroxy-3-triphosphooxypropyl-78-dihydropterin;Butoconazole nitrate M+Na;M+2Na-H Multiple InChIKey=DGGUVLXVLHAAGT-XINAWCOVSA-N;NA 517.9878 51.5 4;4 518.0035_70.4 1001054.084 0 1724921.047 1525926.415 217944.1386 317274.2192 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353782.9376 566538.1681 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237054.103 325694.8249 1995087.955 1720136.288 1632277.131 1614768.878 967291.8026 1060213.799 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1149068.215 880571.2933 963795.2194 1640143.193 861179.5504 817570.9042 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 541376.9079 461934.1802 1747777.954 682538.2516 909104.4184 1300027.038 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2283292.979 1284111.633 719991.3935 912874.7794 - - - - - 518.0035 70.4 4 518.0294_24.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 660499.4324 0 0 0 1957549.518 0 3650826.291 3753445.993 0 0 0 0 3432290.991 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 751095.4499 0 0 0 0 0 0 0 0 0 0 0 581447.6081 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 470307.0649 787891.1319 0 0 0 1288325.926 0 0 0 0 1819928.58 4817483.126 0 0 0 0 1006851.473 0 0 0 2062769.703 0 801958.8596 0 0 0 728711.5959 0 0 0 0 1065128.042 0 0 0 774030.563 0 0 0 0 0 0 0 0 0 0 0 0 468457.9744 0 0 0 531292.4173 0 4380000.139 6190890.87 0 0 346815.6719 371148.8774 0 0 0 0 0 0 0 826790.8747 0 925338.6397 0 0 0 686195.0944 0 0 0 812302.1429 0 1394299.055 0 0 0 0 0 0 0 0 0 - - - - - 518.0294 24.8 4 518.3217_50.5 234842958.2 272545778.1 329050802.5 283142862.8 19654439.28 19591581.64 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19616380.25 21007674.06 0 0 0 28418890.11 0 0 0 0 0 27064917.14 0 0 0 0 0 0 0 0 0 0 438846213.3 429853816.1 442588925.2 296473083.3 327310151.1 370961833.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400983098 369595785.1 367191155.6 309077298.1 360512036 323945724.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384842250.2 338467879.7 367281683.8 361594915.4 368558251.8 328223392.4 24654538.8 0 0 0 27307749.54 0 0 0 27687833.79 0 0 0 0 0 0 0 0 0 0 24539931.86 25012520.48 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303071736.8 320583069.5 407310553.5 542269196.8 - - - - - 518.3217 50.5 4 518.3478_32.5 0 0 0 0 0 0 0 324189.9513 33071.51727 248605.1575 894913.8271 550251.0741 497135.5964 256840.2471 140811.9214 0 42445.97386 101372.455 250840.3372 112475.6774 0 449127.2968 0 2299187.323 0 0 589790.5347 2783719.03 364860.7897 0 353186.9818 1708273.38 0 213978.041 68244.47841 0 688802.5788 0 1079218.35 303626.7103 609260.7978 441683.3984 176609.3309 0 0 0 0 0 0 0 0 0 0 0 653227.7791 1762436.747 0 822746.3166 0 0 594998.0341 247632.5504 6737028.058 0 473955.8073 0 1232481.271 0 1123471.848 801287.4173 3069122.882 1188183.084 0 0 0 806446.1157 0 203361.2413 279664.6698 0 0 332555.2484 0 419822.1111 669148.8051 0 291369.175 0 0 0 0 829071.8179 0 0 0 0 0 0 0 0 0 0 805916.891 163296.5232 0 0 0 4259394.166 2721454.079 310186.0583 80139.15528 185847.5521 364744.058 1013250.589 779027.3041 314722.6714 252415.1624 1672473.153 0 660452.4925 0 0 303411.995 261470.2098 113812.8518 0 0 346329.7046 441252.7019 0 0 0 2150136.468 0 43953.8887 0 0 200326.6341 5440089.481 446677.6933 0 0 0 0 0 0 0 0 0 0 336119.7111 0 0 253155.3448 396804.1931 245745.4735 8118032.65 2223496.916 499393.1304 276236.9792 0 358973.7963 0 0 1381444.604 366545.3066 631765.4038 0 0 353975.448 0 332542.686 348988.0991 0 761090.6836 457652.6342 422552.9996 547608.4666 373825.6777 342443.1382 314271.2077 390830.3393 463640.409 289131.1469 319675.8448 0 0 0 0 0 0 C08807 11-Deoxocucurbitacin I M+NH4 Unique NA 518.3478 32.5 4 518.3542_29.8 0 0 0 0 0 0 5585790.406 8813523.518 7679277.915 9365827.104 15041453.41 14533244.53 14590582.78 9362616.241 7653101.181 7223960.665 7064859.732 9627756.52 12724631.27 10672387.26 9938653.32 9612277.182 1112930.902 22000121.05 0 0 14919570.48 20014707.82 5227948.666 17652371.45 13434499.23 13682429.33 1189830.854 11266431.73 7932339.406 20107866.9 12545557.04 7805958.24 8327696.989 16375688.4 10753543.49 11073890.09 8048186.891 10555637.7 0 0 0 0 0 0 0 0 0 0 9761195.123 6729271.261 0 15853874.42 9338951.955 7107735.665 10323788.26 9070213.272 16861480.88 7704622.803 8617015.888 17837438.65 14048395.84 11165136.03 13013409.42 15124710.1 20991931.53 14186543.01 0 0 15189153 10888909.89 12217483.03 12215411.54 8115475.137 8860125.513 9209868.338 7825064.495 11610888.59 12632025.58 11858478.41 3898215.996 7242971.501 14624325.53 8829748.108 8256625.305 10512456.01 12420299.48 0 0 0 0 0 0 0 0 0 0 9953687.728 9341318.211 8867276.969 7173091.682 12059951.09 21756066.85 22381128.62 11722784.03 11823036.97 10819768.01 14099901.88 15187250.4 18953338.69 13199512.71 9111425.513 17844401.56 6406015.522 10725749.42 2239472.141 0 8883755.117 8163695.257 12172830.52 4067154.559 9111403.784 8714333.758 7705678.154 4943010.057 10480673.7 12632131.6 14495684.22 20313632.77 7289595.759 7685499.312 10190951.79 9054311.5 10732947.24 12771401.35 0 0 0 0 0 0 0 0 0 0 15258747.5 10823696.22 5575704.605 8410158.035 10905863.04 6225822.457 7060585.469 11584680.53 16833922.35 8409827.286 15927973.62 14792261.43 0 4659547.967 5774004.374 14834108.15 18465244.25 0 0 14637682.84 10327672.9 12664324.83 11371407.52 10432165.58 18014454.97 16616580.39 12244663.81 20909944.9 16045546.13 9285720.841 10290619.36 9637113.512 15775398.31 7391535.139 6147582.346 0 0 0 0 0 0 - - - - - 518.3542 29.8 4 518.3716_28.9 0 0 0 0 347629.7085 244569.6248 0 0 6182677.16 0 0 9720226.58 9721542.848 0 0 0 4617924.177 8059105.848 0 8801323.665 0 6189548.662 0 0 0 0 0 0 0 0 0 0 0 5190824.998 0 17571119.61 10069411.46 0 0 0 0 0 0 0 127684.2887 164928.0437 0 0 0 0 0 0 0 0 3638580.192 0 0 0 6669586.202 0 0 0 0 0 0 11145321.74 0 0 0 0 0 8155097.052 0 0 10275457.36 8822817.056 11483742.24 0 0 0 5088110.159 9403285.556 8941262.342 0 11350621.93 0 0 0 0 0 7963893.159 0 0 0 0 0 0 0 0 0 183099.998 148369.969 8778160.099 4840468.494 9174484.788 7345692.248 0 0 0 9907347.67 9809749.495 9472101.92 13059234.64 0 9798593.645 0 7930571.846 17483294.07 7347995.397 0 76300.23073 114702.7911 0 6439822.468 3267203.152 0 3107933.6 0 9289339.408 5600180.832 0 5946111.573 13847106.94 0 0 8636481.373 0 9019078.056 5242054.738 0 99070.55897 96539.26242 0 0 0 0 0 0 1526424.093 1452608.033 16243720.76 0 4475344.902 9179512.387 0 5595821.128 7052968.995 12934322.52 0 10776065.12 6869007.297 0 0 0 10239989.7 0 0 1410565.284 1333851.331 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1723094.73 2327359.515 0 0 0 0 C09993;C10003;C15294;C16889 Adouetine X;Frangulanine;N-Methylindolo32-b-5alpha-cholest-2-ene;1-Methyl-1H-5alpha-cholest-2-eno32-bindole;Pahutoxin M+NH4;M+NH4;M+2Na-H;M+2ACN+H Multiple InChIKey=OMVRKRVDDRUXPW-PFONDFGANA-N;InChIKey=ULQXKOIGVXLOOC-PFONDFGANA-N;NA;NA 518.3716 28.9 4;4;4;4 518.4201_15.7 0 856131.3084 795537.525 795910.2369 879214.0625 901959.5887 9713004.754 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 861590.6698 0 891606.0203 854929.5133 0 0 0 3129380.602 0 0 1146202.685 0 8124019.772 0 0 0 823579.2379 0 0 0 0 0 905327.723 834089.2468 781124.7901 782310.5268 781753.6605 0 0 0 0 0 0 0 0 0 4851419.677 0 0 0 0 0 0 0 0 7254989.675 7427581.993 0 0 0 0 0 0 0 9203212.101 0 0 6356906.661 5807046.011 0 0 0 0 3049152.524 0 8917588.293 0 5762409.03 6486556.018 7823282.203 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9679156.299 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3390439.064 0 6732855.203 0 5463763.237 0 0 0 0 6027721.823 6896745.997 0 0 0 0 0 0 0 0 0 252778.4644 253591.087 246976.4655 289893.6403 302844.7939 0 9391711.015 0 0 264661.1531 3642559.595 0 0 0 0 303530.3972 0 1941300.856 3800596.949 9405244.052 0 0 599004.6869 388178.2819 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3483827.619 472109.8982 976842.0178 241883.9705 238629.5719 259554.0772 0 C15379;C19656;C20716 3beta-Hydroxylanostane-711-dione acetate;Sarcoaldesterol A;(3beta5alpha6beta11alpha)-Gorgostane-35611-tetrol;Protopanaxatriol;Dammar-24-ene-3beta6alpha12beta20-tetrol M+NH4;M+ACN+H;M+ACN+H Multiple NA;NA;NA 518.4201 15.7 4;4;4 518.6063_56.3 0 0 1565712.118 0 0 0 721902.4111 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 566998.388 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4510228.916 2709941.992 3284906.869 0 0 1596565.882 1592367.597 0 0 683185.7932 1989019.83 547205.5215 0 0 0 0 0 334385.1223 0 0 879821.3749 0 0 0 780538.8747 0 0 1447636.486 0 0 2053992.691 0 0 970459.599 0 0 0 0 0 0 0 0 0 0 0 0 0 3862720.495 0 2313694.297 5373744.529 5331447.202 0 3564024.858 0 0 0 0 0 0 0 1038761.369 0 0 0 0 0 0 0 0 0 0 0 0 1020311.779 0 0 975776.5328 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 801614.0488 0 0 1757545.492 2434981.455 0 0 0 0 0 0 0 363460.1407 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 968047.0205 0 0 0 0 0 0 0 0 2105438.541 2924492.646 0 0 - - - - - 518.6063 56.3 4 518.6525_56.5 1090025.685 0 3328745.326 0 0 1730877.612 0 3879251.228 0 1037708.456 549312.3869 1843185.335 524848.9139 1538441.563 1879615.384 0 826356.7245 1405366.898 0 0 1874194.973 1549718.856 0 0 763028.6351 0 1376521.952 0 1313100.91 0 3071758.74 1377193.422 0 739743.9029 1144805.023 0 0 0 2521068.131 1170939.838 1079914.559 0 0 2272756.628 0 1886008.874 4516436.859 3917370.88 5982498.907 3694688.777 2854481.544 2829316.651 0 1509776.721 1693974.409 7294180.087 1526869.863 2383864.964 1596242.143 1089708.298 2495925.731 0 2045800.421 1594327.919 0 2164836.231 1302061.625 884922.0808 0 1267114.055 1715771.714 1965068.758 1054962.059 0 1059634.633 1561888.607 2400619.276 1315338.247 1532538.478 1997004.217 1876885.855 1118471.733 0 1403855.26 1949959.179 0 1075761.095 1428045.215 1018042.068 0 2111777.85 1484590.856 1512074.733 1740086.846 3295986.028 3409336.052 4153615.927 4759981.094 0 4190546.355 654105.9095 1126750.307 651839.6286 1395687.813 3819384.345 1757249.108 0 2879574.46 0 0 1467312.477 987781.3484 0 2518029.228 2640112.834 1707859.514 1695177.428 0 1150506.787 1269387.86 547971.4047 654377.6062 0 1236414.804 3462117.877 2835577.036 916790.0309 2837080.317 1643690.904 2262517.532 1068468.612 1564461.486 2311363.963 1000741.556 0 1217227.831 0 2367582.92 2006239.854 627699.469 669922.1452 685337.2611 4104270.033 5882541.198 6697875.904 0 4115896.337 4101958.988 812246.4983 1174813.733 2083729.846 0 789084.4345 1173298.867 813169.1376 0 0 4416620.727 790606.2228 1397728.457 0 0 0 0 6122442.281 1438314.096 0 677611.2332 1113920.17 1803172.614 0 0 986541.4062 1043528.122 1170391.232 0 1162336.075 1839398.478 4628308.539 1423876.617 1384407.879 0 1313555.141 1130001.533 1006298.222 527969.9683 630861.2398 5089666.775 5388425.679 4942855.525 932768.1937 - - - - - 518.6525 56.5 4 518.6977_27 0 0 0 0 0 0 1619492.908 1442467.206 895363.9434 1487185.861 2498253.027 3062011.045 3285329.337 2709776.57 1355719.675 3006052.963 2115146.057 4687962.353 3252240.757 2184197.525 1822124.061 1540098.185 0 2922949.374 0 0 1800977.096 3521808.934 2642042.178 0 3871856.477 1965227.255 0 2681504.82 1812839.605 0 3008504.635 737622.4221 937936.3221 1667095.483 2540055.929 0 1931082.082 2958863.097 0 0 0 0 0 0 0 0 0 0 3337403.599 2935378.502 0 1733143.557 1498857.693 3940377.289 2168453.374 0 1931687.323 1307157.979 0 2986525.784 3285829.51 2459735.724 3216244.871 1135336.072 5544453.398 4168712.857 0 0 1503528.116 1290549.925 1711461.63 1530150.526 2764530.823 0 2118456.225 1340654.733 2418226.171 2354624.125 1961188.262 1936125.274 4165449.492 1654534.483 1215334.138 0 3737832.962 1722033.079 0 0 0 0 0 0 0 0 0 0 1803135.736 1775236.394 1982598.718 1890385.687 1342369.98 4404298.843 0 0 2521347.834 744436.9509 2548856.79 3010562.63 4023763.654 887697.2596 2227988.432 1634667.238 2038619.548 2054953.935 0 0 2300627.254 2054145.01 1547399.262 1323522.98 0 2312233.41 2277560.863 2439719.502 5056804.809 2083079.886 3866523.803 2660465.49 1843887.584 3298464.532 1017698.54 1929171.187 2635080.134 3292750.724 0 0 0 0 0 0 0 0 0 0 2458972.469 0 2368971.031 0 2461302.533 0 0 0 1439161.42 1255986.799 2554240.282 0 0 2264057.116 4875452.129 2594732.744 4240940.499 0 0 3072405.835 2099400.084 2444187.901 2794149.196 1525467.493 2530896.842 0 2298656.571 3497910.62 0 1285006.952 2353739.559 3261507.852 1936357.634 1446121.737 1535216.451 0 0 0 0 0 0 C18141 Pentachlorobenzene;12345-Pentachlorobenzene;PCB 2M+Na Unique NA 518.6977 27 4 518.7404_53.7 9762307.184 13658485.35 7570244.123 8185294.905 15717155.52 15093563.37 21118851.31 16423806.2 19601423.17 6834228.851 11251030.4 17905415.25 17437792.98 14523384.65 22740638.96 11436751.09 19256136.32 22382575.58 19328716.05 22037141.78 18290207.06 17612771.55 13996898 20784484.68 15313696.72 14699088.98 20906815.19 17915798.73 10233532.01 20834358.38 22959878.57 21555586.46 20442379.75 13195892.71 22324737.14 28017132.37 17806176.74 20173374.07 20434914.59 20916651.01 9450336.57 15690468.33 6662145.656 16545445.09 14789364.11 14734104.75 8281592.147 7612863.257 7752652.889 4208148.055 4327725.683 4403047.181 13302749.65 12248452.31 23685651.78 21213778.51 16486982.2 19869182.16 18174685.17 15806744.07 23918425.72 19312116.8 24627005.78 24387368.22 19318462.12 19375613.54 18230716.02 16214206.79 19952254.75 18760928.52 21182663.09 20954666.22 11878201.11 11742735.67 17280126.31 21101631.12 21046552.19 18657892.39 18138456.07 21983835.61 20914853.63 21647010.55 21440795.35 18986568.05 19301072.57 17156853.45 19335696.74 19032416.42 17466700.87 18933452.25 16072844.06 16113119.07 10624992.32 10030803.53 3818255.537 3880376.327 3511165.487 4898609.784 3686325.722 4875803.149 12669762.51 11977893.47 18921324.26 22246364.65 19939191.24 22492426.38 21945731.44 26456494.11 21095136.9 14522005.3 23491523.03 20441852.04 20239178.9 14685699.22 17972906.26 19425560.57 20565831.78 19114370.55 17810614.12 21502693.81 11043385.89 11591504.24 18405550.36 22678832.49 18711458.73 17858697.54 22107287.9 17600590 17603224.52 16079980.04 20491102.23 17040021.05 18318572.06 17899783.59 17376272.67 20425105.98 20603491.4 16845185.13 18898028.86 14936076.24 11223838.48 11501770.67 3362015.39 2113132.866 3761554.133 5423080.217 4397562.461 3260343.264 14797624.25 14091768.46 24026591.74 21522792.51 17619723.26 17718538.45 16952715.74 18491958.93 25534773.93 23069127.46 17607806.56 16634932.78 19553904.27 19958659.43 14848602.36 20910773.94 18978961.92 16601002.8 19834456.76 11327181.63 11097259.9 17797087.55 17355260.16 24760888.31 18230980.22 15957322.27 17949761.46 15466388.98 18952460.64 20066412.55 19446123.11 19360820.79 18243376.89 20263647.09 21441861.19 16242481.34 16510907.99 14563656.03 13431343.5 4488831.552 4137425.499 6432196.483 9399637.259 - - - - - 518.7404 53.7 4 518.8282_55.7 552698.6339 45888.20605 414511.1471 430474.7197 385774.2807 406594.6775 478180.4198 0 1364530.399 805077.7387 747593.4889 1028360.458 1568033.638 2106311.088 2235670.301 1573140.105 577972.3302 1288270.36 1130482.321 1671763.095 1022031.102 1360968.701 441824.0535 772867.1852 612163.4195 710216.964 1418019.673 0 515426.3113 3017730.649 1286673.975 1270289.995 1142417.568 579871.912 1034726.071 3035798.334 983196.9903 3450417.669 477069.6204 766448.1568 1741071.332 2125719.564 2153269.659 1015436.327 1222974.119 1804132.135 0 0 0 523642.2609 3749837.935 1490985.971 1371025.746 1973615.923 350322.0745 1046049.353 1445465.84 401568.3552 1705740.826 813686.2549 1507980.349 842149.0402 2320258.639 1510697.059 0 1490008.5 332963.5067 396948.5415 374328.9097 653696.1377 1255082.304 947073.6374 593644.4171 613625.536 312514.8125 574243.7768 1973920.513 813632.6588 790570.7854 910120.1067 1578653.482 626773.2903 1378545.903 567185.7769 643256.0147 1074908.106 536031.4684 968107.4963 368876.0125 618993.353 721226.7199 632215.7905 626348.9141 647781.2298 3362924.877 598841.4878 479347.8128 0 719814.5075 993344.7125 435538.3297 302992.7275 0 2460535.306 337161.7977 2511246.432 0 3274545.249 792962.3816 1215439.61 2490721.972 453410.0815 2315698.189 1577898.315 980359.5776 1349860.731 496704.1315 1657560.007 1356454.298 1518919.385 227359.283 369262.1858 490904.945 1181299.669 808504.2396 1751222.551 1155258.247 2382144.574 977130.0076 1719738.66 1843096.009 2271683.538 1096610.727 492624.7877 1029828.157 466982.5846 0 1372361.47 1748154.388 0 1141797.009 763779.0168 532754.9289 422398.4734 415075.4724 80858.90842 3505294.689 3235604.048 279499.0633 629591.6993 982442.6133 1148763.547 970785.409 1383713.319 955093.2867 1554816.571 2038502.665 3108021.735 751761.0199 645517.4691 1348961.996 1008234.033 1456563.296 974324.7701 1055324.337 687291.7633 1072183.729 192904.5414 427769.1392 675856.979 1512997.56 618479.6077 432003.8287 1038691.431 542841.3479 1016118.035 1267306.203 804657.4718 1758044.499 543023.6974 710992.3579 1036223.325 669009.7749 426266.9821 618751.0026 300013.3813 0 542231.5805 519547.4585 322199.6233 3304095.834 - - - - - 518.8282 55.7 4 518.8334_58.2 8936852.554 8046981.807 8229172.293 8384097.083 20462161.84 19702793.94 15647891.68 15618412.4 14601365.07 14109547.2 14586101.45 12230843.85 14392123.24 15931395.74 16099843.26 16730154.43 19269866.53 17553894.35 17714845.4 13667686.46 13860032.79 19522697.11 16207658.03 18005404.89 19533058.06 19825345.55 15177353.88 12993717.06 17305636.36 15129928.07 15527657.88 17868241.7 16730917.41 18130646.7 17245177.9 13564174.72 12873309.54 17414169.84 16882521.83 18699438.01 17444094.92 20195551.88 15600783.06 18201709.89 17466632.24 19551998.18 8858354.259 9091831.702 7882145.505 4668497.131 14533999.6 14149834.81 17134684.98 19020763.5 17945701.47 15147775.19 14699638.69 17885932.62 18434252.41 10576547.15 17420055.09 18489019.67 21660592.05 12254185.49 15330631.05 14969647.64 12735720.93 14949788.07 13710992.27 14412279.32 18610675.51 19311085.08 14846691.88 14608288.32 15616117.31 16593201.7 19814627.66 11204848.18 14925686.25 16604103.44 13449296.76 18085015.2 11820690.2 16908976.32 17062984.55 12821071.3 15810602.05 16398396.75 18433071.82 17393520.5 18063232.8 17125875.12 18427082.17 17675503.58 13999428.4 13436249.04 3574972.9 4674992.491 10550009.25 9713974.084 16261804.28 16593237.46 15695734.46 15536923.34 16810931.13 18046173.84 16330894.77 17311055.04 14723943.95 8895216.146 24225719.8 13681603.54 19714375.46 13592990.69 15679751.44 17859407.65 16975984.09 16707516.08 16311559.19 14640467.94 15486921.48 16003281.27 14599168.7 17683146.43 19097637.72 14103140.63 16858423.86 18261529.17 16512852.46 14818880.38 16517314.55 17298105.29 16893933.76 15242750.25 14439925.95 16926171.45 13958848.59 15976319.21 15901085.31 20217410.56 17841211.15 16350963.9 9926479.086 10406992.99 4778762.308 5699660.276 8724770.166 8144253.036 15262511.73 15553705.65 18858668.16 13558786.42 15846508.49 13677955.26 15146146.73 17087214.48 19385131.07 11769042.42 15042131.25 14072375.9 19158575.31 17067305.68 14513146.08 17525321.44 14101741.3 18234999.53 16909088.2 15984827.41 14584726.77 18099721.32 19378897.09 17445009.08 16002750.49 13737375.51 18488121.63 17119256.76 20598524.96 16658227.26 18897773.11 16043797.82 16121533.31 15758881.23 18830715.08 16046751.84 17028698.01 16632408.38 16476015.86 8909922.947 9192921.392 5795397.344 14231735.05 - - - - - 518.8334 58.2 4 518.9177_69.8 0 0 0 0 0 145288.5646 0 0 0 0 143772.7254 40619.27794 0 0 0 0 417460.5703 108027.6047 106651.0298 0 90951.05343 0 139425.7721 0 532245.1728 398524.1848 0 70744.62437 377685.7096 0 0 0 0 0 186798.8737 0 92962.65011 430490.5191 0 0 0 0 0 0 0 430278.25 0 0 0 1121905.726 81853.4953 62711.19035 281734.2567 49955.77363 11435.0373 54495.21484 362868.1623 70897.33131 0 18554.52942 105171.107 71551.9064 571397.8826 197072.2245 29855.70319 127621.9868 0 143999.6237 28504.47866 81813.9709 135053.0842 174118.7473 0 0 61437.22966 17556.98454 88720.79625 198355.365 0 8173.636717 0 21893.70383 74083.50804 25782.6499 16043.83747 147872.76 77162.33139 26893.66807 354933.7025 36346.11984 554402.1351 27508.97374 0 0 74936.72511 0 0 0 31974.99441 81893.75722 0 0 63554.40312 0 0 143952.8553 461900.1267 0 178146.1034 0 212778.2952 27780.95744 71312.85233 0 59360.6808 103921.183 106628.4749 366119.7632 0 285242.7207 0 0 0 0 0 0 0 0 0 0 0 0 274496.6219 0 128944.754 0 0 520047.4334 587307.7792 0 0 0 0 0 0 0 0 0 52659.09634 0 57282.18155 69072.92136 75016.2936 88130.88718 54992.63382 205747.299 882444.1387 0 83973.45926 133932.2447 160140.5268 199659.1767 83563.68085 84946.18762 87901.03081 52509.88786 73106.60333 62661.11771 54703.72815 0 60553.17632 108513.8957 71122.11067 55224.57078 201030.7851 416305.1411 366947.0536 74213.77784 0 65097.49609 0 0 59214.75838 0 57135.35089 57947.67517 116037.2332 0 91020.14205 0 113185.1318 C04323 35-Dichloro-4-hydroxyphenylpyruvate 2M+Na Unique NA 518.9177 69.8 4 518.9238_66.8 4492567.034 1312324.262 1279173.912 1279549.921 14270519.14 14435838.17 3155649.665 7223769.613 5613830.584 6408652.584 6321590.069 4459479.114 7521053.436 10124903.56 7678193.062 8772083.569 9918519.379 8953355.918 7421063.147 3543737.478 5006191.689 15201828.63 7391084.101 6300886.958 12847734 13761300.06 7493510.573 4206944.353 10741095.01 3705143.215 7606067.806 8354112.358 10998587.19 13357868.62 9833030.487 3521502.554 6610579.647 12352951.89 6658711.93 9315008.562 12840184.33 15512307.7 13988006.19 13249340.09 15339646.32 15043641.73 1226249.449 1387043.492 1338216.466 1121086.661 2085444.052 3156045.654 10460269.3 10558044.46 5039179.314 4719426.995 8218021.761 5711517.997 6585455.355 4132915.95 5099661.563 7091038.708 10957451.77 11902839.32 7360928.267 4636323.599 3935999.891 4428228.287 4915833.411 5964185.571 6861031.577 14258726.7 10289726.74 10290617.31 9070834.419 8046706.114 10844991.21 5148695.101 10268829.79 9496956.856 9169062.688 13027942.99 7592207.699 10114592.98 9480552.865 8668312.718 6575326.662 13227733.25 9350971.761 15223602.95 11316770.15 8643237.588 15947850.18 17677753.48 2599379.366 3758176.378 1414188.008 0 0 961190.9341 8857242.291 9557392.339 6989492.702 7990368.944 7412642.943 11195060.61 10766068.06 12267870.16 12428169.42 584680.2712 10476317.97 3269270.315 10095712.37 10165784.93 7758571.773 10450011.47 10319621.03 8747322.209 9146787.721 8486314.584 8328756.273 6963250.672 6700956.79 8073654.345 4928846.246 8465972.456 2299853.213 11032177.25 11121043.07 8468417.466 14764500.08 10384500.75 9393138.683 8889816.355 12847476.46 10594630.78 12106835.95 12184051.93 12754101.68 16984176.2 12578356.11 12623921.69 1011704.134 591372.3565 0 0 172552.7903 253697.7895 7705008.476 8425316.141 11928621.25 3722189.054 6954219.19 7360052.959 11759773.45 12118703.66 12107478.12 9679861.947 3939763.875 9165664.444 14584563.38 12951413.32 11578144.93 10841161.31 4707962.306 9703661.77 10854920.36 8078083.359 7458111.121 14003468.29 12570022.5 3286884.654 8173290.578 8652915.563 11370347.35 10136887.74 14168168.43 9819735.734 8549458.844 10174273.78 9967642.9 11439263.74 12983628.34 10532302.09 11952779.74 9044880.241 11515144.48 211469.2695 248158.2712 338032.4197 763644.248 C17162 Aerophobin 1 M+2Na-H Unique NA 518.9238 66.8 4 518.9667_15.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79329.28453 0 453052.1447 57639.05018 0 0 0 0 0 0 0 0 0 1336115.862 0 0 0 103002.9989 0 0 0 0 0 0 0 0 0 0 0 0 0 0 125987.008 193059.7576 0 123416.1353 0 0 0 0 0 142924.1068 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180082.4025 0 0 0 0 0 0 0 0 0 0 0 0 0 120782.0049 0 0 0 0 0 0 0 0 0 0 0 0 436538.6256 335985.4382 0 0 0 204079.256 0 0 0 0 0 141466.9555 29336.94139 0 0 0 0 0 145810.9981 138890.5104 96710.20023 153475.9999 106075.6519 125063.7294 0 111200.6023 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131865.6399 0 130436.2037 0 0 0 0 0 0 138402.5886 94013.71805 0 0 0 0 0 0 117392.8462 98466.88532 129003.9398 0 - - - - - 518.9667 15.6 4 519.0372_25 0 0 0 0 0 0 402150.8561 1376451.605 1520400.426 1151262.023 2149508.763 1175100.514 3056930.248 2012394.853 1296933.963 1261839.353 1501201.877 1022201.155 2041213.989 1385203.788 1599429.571 917108.3692 0 1863366.909 0 0 904213.2969 2987042.217 374058.2422 8613089.399 1486567.818 1102964.309 0 529536.2113 1321498.82 10063714.41 1631597.867 899327.3949 1062028.272 1264167.336 1645322.139 1081790.615 1484967.291 1369847.874 0 0 0 0 0 0 0 0 0 0 4771966.228 1160808.137 0 1991953.739 1401275.892 2307255.236 920601.0531 3468043.745 3223968.236 229992.6748 1607483.561 2460167.074 3235825.13 3191289.823 2632212.408 496336.0631 3410911.621 3636726.609 0 0 1448789.451 2176967.437 4495756.728 4005043.806 1758245.319 2702076.663 1673612.442 1592846.181 2455352.813 1961521.348 2527465.353 3797567.631 590778.4821 1370734.888 1190024.971 143665.8921 0 1391034.614 0 0 0 0 0 0 0 0 0 0 1917224.02 2588564.307 0 1428305.77 2529333.737 2648660.789 3117900.055 12052696.8 727063.5042 1558360.621 1346750.424 2811797.142 1687773.969 1142680.571 2691694.454 2196989.846 3114577.769 1490219.689 0 0 1300468.653 1592546.908 1407937.228 1769652.167 1138256.765 1401496.536 1958071.209 1565136.294 1659957.926 428385.2321 3328457.721 2745460.117 265969.9289 996205.5713 1605138.565 944462.6264 1648320.825 2114245.269 0 0 0 0 0 0 0 0 0 0 1954235.18 840967.3864 1324920.16 1025718.088 1702629.717 737221.3834 9529959.988 10178325.42 1878183.057 1053828.534 1841794.921 1424443.395 0 1043345.727 1530363.343 1650428.651 1794239.075 0 0 1326414.87 1342696.9 1667735.419 1361035.164 1656727.926 1395053.388 1708190.248 1525785.044 3128841.019 1740386.896 1415779.875 1788055.548 2368836.196 1297860.611 1115681.892 774671.3154 0 0 0 0 0 0 C18391 Dithiazanine iodide M+H Unique NA 519.0372 25 3 519.1388_26.8 4290590.4 2904169.082 2275485.062 0 3270583.564 3572704.692 6060233.517 3598406.531 2944630.219 4099100.408 4947323.022 6617431.458 3292207.541 5518836.315 4910961.257 3033098.486 8004804.091 4303771.22 3720596.986 4380599.315 7313677.982 4429444.64 6114132.126 7056475.637 18732369.32 20384991.72 4056836.036 4491579.824 4788554.576 4164560.932 8653958.827 7051261.389 5509322.788 8153658.086 4909168.778 3384573.79 5413288.875 3684188.119 6383659.663 5869701.146 7624843.098 9995948.331 7917882.408 8605982.481 2386895.239 2779206.274 18426826.05 17604512.6 50433891.07 502050.2315 408685.9883 363963.3035 1345530.109 868371.0684 2742017.154 3009402.476 4539375.834 2985307.647 4214315.272 4083948.485 3399870.502 4946728.446 5267072.128 28427392.7 3926748.892 4743335.819 5607263.919 4868781.661 6867697.447 10709601.08 6814986.919 8083207.715 19709237.22 27010071.59 4170100.873 10183628.91 5885674.178 4451906.415 6314299.869 4195162.868 7995321.839 7638601.236 3764176.187 8084686.388 3921108.614 7866414.93 5517601.864 10428134.4 12700956.49 11483967.28 8257437.961 6219879.584 7248401.45 8193911.396 13623671.99 17375933.44 37979394.27 1444502.583 0 0 0 0 3260613.586 5374739.215 10591610.74 7347788.172 8692876.624 7678616.732 5162969.285 13232503.75 5789755.721 3511233.894 5147249.617 5722732.314 2462197.371 9484635.999 7300698.729 2103930.108 2089466.139 7588681.245 4919736.948 14205983.57 10749233.69 14566952.82 12881552.76 8685835.763 9598634.565 8612818.148 9903515.787 8945544.809 6296875.552 12303303.12 10319070.7 13062834.18 12300350.56 6565609.45 10471131.73 4900887.259 15191855 9060626.939 3014498.961 3523177.592 6777270.065 8172866.885 51209512.92 3160339.945 1110162.366 1099682.287 2413987.009 3030563.188 3022990.218 7271022.677 5843068.502 4102921.753 4231723.246 3152961.799 2948485.125 0 5190711.822 7140039.232 5470825.931 4694541.406 5715368.851 6305012.814 3066764.791 5533805.531 3760070.526 15024940.34 17963330.51 5113075.821 7360018.324 4857189.649 5894846.298 7868180.896 6393468.978 18255358.99 5712792.676 3202058.573 19094574.7 5923936.065 5469648.6 5299106.747 6004091.814 7775782.502 5436258.6 3932915.571 4505343.352 12353100.95 12817701.12 48077198.17 8828941.569 - - - - - 519.1388 26.8 4 519.3254_49 57148749.99 60799124.76 74906824.12 74491601.92 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111526727.6 111179948.3 87392425.18 65877186.97 88943527.97 94148347.44 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114935825.6 90025301.52 55010610.09 76069102.26 95194689.48 92311277.71 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94144822.37 93519540.75 64400807.9 64958987.8 105702739.7 92685546.89 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16406233.31 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95093900.91 81383225.7 95460727.83 136891417 C09211 Hodgkinsine M+H Unique NA 519.3254 49 3 519.3603_28.2 0 0 0 0 0 0 0 2205263.453 3996451.676 1673942.842 6051870.75 3654371.93 7105620.765 2652074.341 5741408.745 1469297.962 0 4521088.179 3984079.621 2248467.696 3365761.526 0 0 7433796.444 0 0 3686154.599 8750818.484 0 17563865.62 7004133.289 5429710.326 0 2235886.132 1878436.85 16884451.07 3834734.766 2896154.706 3849590.191 4388194.449 3245418.175 2435395.169 0 3717827.462 0 0 0 0 0 0 0 0 0 0 11393062.54 0 0 7440725.92 2208899.16 4069615.37 4514377.341 5896801.737 6635044.486 4206417.201 5916224.9 8482307.575 6275658.275 4655073.574 5925785.725 3333262.552 10621294.58 6188333.63 0 0 4573250.699 8126372.34 5826528.157 3876461.774 3822299.767 0 1925038.582 9468647.504 8846980.791 0 6297508.702 3122646.468 5495918.328 3250306.476 3111856.851 3730600.236 0 6414571.118 0 0 0 0 0 0 0 0 0 0 4241061.462 5064138.011 0 1745295.312 6320371.358 12905490.6 12800603.49 4911965.522 874602.0394 3337527.924 6688754.085 5829134.577 9984101.36 8503581.48 5793987.054 8249828.532 0 5250793.19 0 0 4534462.425 0 3505945.938 0 3120078.809 1459757.968 2529994.892 736040.7619 2438367.275 4020321.779 7212256.729 10376505.3 3755829.627 6453650.427 0 4273498.895 4935636.449 4030658.865 0 0 0 0 0 0 0 0 0 0 3624869.195 3354153.538 3011481.153 3002171.288 3249361.084 2273110.427 5777500.216 8057988.624 4510587.414 3196451.543 4591036.379 3627433.4 0 0 33807071.84 3825164.064 4515548.116 0 0 4747704.287 3490445.863 6419417.385 4184141.9 3510265.023 5247150.263 4871197.05 4555823.62 6911506.891 3867623.518 3901462.679 3687113.52 4876444.967 4391362.143 2365188.809 2676288.564 0 0 0 0 0 0 - - - - - 519.3603 28.2 4 519.3767_24.9 0 0 0 0 0 0 0 1244586.753 1006377.729 1487288.162 0 0 0 0 0 1977976.966 0 0 1560441.576 3269624.477 1327987.817 0 0 0 0 0 0 0 754815.7982 0 0 0 0 0 6679756.353 0 0 0 0 0 0 0 1177136.498 0 0 0 0 0 0 0 0 0 0 0 0 852674.0934 0 0 2523316.162 1611801.247 2242481.697 0 2270772.568 0 0 0 0 0 0 0 10375596.36 0 0 0 0 0 0 0 0 0 2480394.096 2812746.455 1830000.627 148844.8583 0 1554304.156 840023.6817 0 0 1092599.18 0 4015872.861 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1211173.263 0 1573224.354 0 0 0 0 0 2984639.963 0 0 0 2983029.041 0 2074895.591 0 0 0 4503271.96 1977396.472 668138.2514 0 0 2542170.701 0 0 4715916.496 3661720.153 1270899.199 516280.7428 0 0 0 0 0 0 0 0 695952.7924 695769.4488 1861997.84 1007920.292 1048346.55 0 1577789.102 952494.3975 0 0 0 1152026.929 0 0 0 0 0 1143208.614 1318983.82 0 0 0 0 0 0 0 0 0 0 0 0 936760.2674 1186286.937 1484436.759 0 1442964.694 964816.3057 0 0 0 0 0 0 - - - - - 519.3767 24.9 4 519.4048_24.8 5485862.044 3633966.355 1681775.287 0 0 0 62791849.43 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258394.1853 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3137383.491 2306335.113 11951587.3 4313076.12 10693915.35 1788867.079 2309327.727 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1909158.046 1927778.373 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2064804.161 3532328.093 3617706.218 0 11162526.2 2986684.73 1699155.269 1905015.01 1029977.906 2176448.749 0 1860721.202 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1102239.042 1080378.533 0 0 0 0 0 14023477.18 0 0 0 0 0 0 0 62774065.77 0 4465630.032 0 0 0 1041088.48 0 0 2778428.192 4513804.561 3011760.942 2268729.526 472709.5121 0 0 0 3361375.192 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 677941.6756 0 0 0 948948.4385 7958463.455 28254176.25 - - - - - 519.4048 24.8 4 519.4385_13.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2002199.795 0 41338.98525 9137.953536 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 125144.5539 0 0 0 2393540.265 0 0 0 0 0 0 0 0 0 0 0 0 0 120114.739 95781.01142 299866.728 103521.2845 0 0 0 0 0 0 0 0 0 114318.925 0 2139301.497 0 0 0 0 172425.1088 0 123441.6791 0 0 0 0 0 98519.80564 95955.82936 0 0 0 0 0 0 0 0 0 0 0 0 0 0 498569.5479 0 0 0 94683.62446 102448.8317 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200308.4748 97826.92203 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C15859;C15898;C19795 1-Hydroxy-gamma-carotene;Demethylspheroidene;1-Hydroxy-12-dihydrolycopene;Rhodopin;1-Hydroxylycopene M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple NA;NA;NA 519.4385 13.2 4;4;4 519.7005_26.5 0 0 0 0 0 0 2341782.062 4477243.705 4602104.777 4072595.292 4477598.734 5781288.115 8237173.962 5694758.939 6444212.081 4151964.353 4722669.026 5161591.013 6407066.412 4275103.091 4799505.513 5587772.168 0 6044127.08 0 0 3476566.561 8852068.732 1581800.422 5102003.439 6325512.682 4464166.286 0 4411350.266 4179561.943 7572713.35 4967929.617 3534116.591 2543719.382 6205576.757 5001089.899 4242633.168 4857625.183 4508002.191 0 0 0 0 0 0 0 0 0 0 5945975.675 4181604.36 0 3653405.965 4950475.892 4057650.455 5555493.095 4719055.433 6329995.37 2424201.531 4444042.273 6276679.963 4829063.176 4159382.746 6827077.59 3505419.478 9637977.106 5972315.63 0 0 4471447.385 5047451.548 6077917.26 4136617.562 4919747.01 3395765.856 5621640.747 5013145.897 8003186.443 5774367.882 6682817.754 4983046.916 5460043.432 3987880.869 5372873.616 5045440.739 4325787.057 5516625.054 0 0 0 0 0 2569801.307 509830.7494 737543.2521 700952.9818 0 4862522.546 6254155.94 3865842.968 4515495.171 6434805.015 8481324.159 11196916.77 3874268.782 4257807.31 4606781.087 5682847.195 5488353.243 4811037.658 3935077.659 5986198.02 6595319.257 5679011.382 5210397.171 0 0 4869371.172 5296971.227 5459998.724 5517666.26 4158825.822 4306488.848 6169866.274 5074672.028 4390833.077 4155602.029 7303618.411 6474781.556 4724861.006 4294789.528 5092515.802 5118415.571 5317949.976 5732747.317 0 0 531344.069 784523.7731 518990.2906 1321287.544 1002560.299 0 0 0 4215340.094 3775386.949 3120973.484 4027324.997 5738527.99 3530519.756 5688654.073 9676937.42 5499269.445 3956576.099 5762435.922 4621193.001 0 3451453.204 6852828.637 5522740.162 5944262.943 0 0 5997740.332 4707758.717 7300442.082 5088089.533 5459286.153 4748755.034 5679152.517 6092812.391 8231429.29 6387170.973 5709645.385 6085627.432 6388951.698 5439162.869 3624137.68 3213260.005 0 0 1279639.58 1077721.976 1275036.72 0 - - - - - 519.7005 26.5 4 519.8317_54.2 0 728187.1428 1464748.488 495308.3143 462315.0971 1081540.086 0 0 0 216142.3373 611434.2977 0 3291039.719 0 0 1487673.96 0 0 0 0 0 0 629883.6348 0 1628174.002 1168096.382 0 0 0 0 0 0 2105841.059 0 1532651.417 0 1442289.199 1290692.639 0 0 0 0 0 0 366633.4516 4124694.846 3325994.615 1722347.75 1197253.158 3165081.103 2731659.835 2613519.506 0 1141973.927 1004153.059 0 1510840.818 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 664002.9927 0 2786991.895 0 0 0 0 0 0 0 0 2375206.633 2996710.735 2844422.476 1784019.691 1558224.442 1424263.837 0 0 0 0 2916169.751 0 0 0 0 0 2538988.652 0 0 0 0 0 0 0 0 0 0 0 0 0 4798597.031 0 0 0 651301.7314 4325147.555 0 1312938.468 0 0 0 0 0 0 0 0 0 280651.793 2138730.165 2571240.349 2056756.355 2086755.841 2144352.644 2185130.494 707442.6786 2128704.056 0 0 0 1400450.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280847.9597 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 678335.1586 0 362963.5345 1475530.201 3857891.092 2623720.157 3074857.407 - - - - - 519.8317 54.2 4 519.8646_26.5 0 0 0 0 0 0 0 242814.0359 0 0 0 0 1085884.818 0 0 0 0 0 350620.7328 0 0 0 0 0 0 0 0 1975637.58 0 22968366.99 0 0 0 0 639275.5558 14955564.49 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5080851.71 440670.6592 0 846441.5562 2714853.216 0 0 0 505440.3386 0 0 0 0 0 0 0 8908223.52 0 0 0 0 2177024.173 0 0 0 0 1736159.381 0 0 0 0 0 0 0 1088456.547 0 0 1577596.585 0 0 0 0 0 0 0 0 0 0 1227189.012 0 1043318.735 981295.5174 4476339.015 4639014.02 0 3586325.021 0 0 2856945.494 2013686.451 1161516.865 0 4183477.357 2090769.015 3223312.334 0 0 0 0 0 0 0 0 3890900.459 1454497.292 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 765891.7245 0 0 0 950533.49 0 16647169.95 24344126.82 723476.2095 0 0 0 0 0 716032.8253 1173275.71 851159.5452 0 0 909342.1384 0 0 0 0 232031.6049 0 0 2279731.825 0 677774.2511 0 1319836.786 0 245693.7894 0 0 0 0 0 0 0 - - - - - 519.8646 26.5 4 519.878_26.4 0 0 0 0 0 0 2222032.286 5036643.458 5130921.846 4056233.382 3668169.359 5240150.529 9268981.661 6497363.202 6151880.232 4824512.366 5641232.758 5331126.201 7923861.303 6219006.755 4888858.317 5868396.712 0 7944518.612 0 0 4254851.647 10537543.88 2622682.016 0 8923597.379 4859337.934 0 4530273.394 6705882.931 0 6357267.885 3889742.68 4106422.87 6389515.762 5110182.755 4018415.711 4087494.769 4218949.158 0 0 0 0 0 0 0 0 0 0 8294896.775 3646420.234 0 4338167.015 6903085.337 5039620.21 5832855.532 4503532.624 6789566.858 2805418.184 4097598.093 8401699.93 5708796.572 4905428.379 6588329.374 3391416.957 11497827.5 6334418.157 0 0 3973339.649 6270740.574 6273165.411 4614869.733 5972950.221 3031299.076 6137948.668 4943681.894 7604406.197 5442993.25 6703093.454 7446509.87 5735166.229 3894292.332 4392919.629 5036512.885 4428405.885 5770200.896 0 0 0 0 0 0 0 0 0 0 5321852.981 7302765.768 2886261.44 3046369.229 7296243.9 9296063.64 12362063.71 5781261.622 3942976.362 3150860.321 4564777.352 5598482.926 6826921.026 5543981.659 4085335.39 6391970.962 5470308.588 5965298.947 0 0 5886761.408 6079481.85 6166964.044 4714119.999 4276069.935 4405339.815 7169870.492 3739190.788 4839924.588 4439683.788 7761319.854 8947725.967 5108811.825 3445616.086 4230711.216 5451643.947 6307282.813 6894408.019 0 0 0 0 0 0 0 0 0 0 5293620.259 4203008.519 4030867.823 3804425.218 6049634.97 3614383.967 0 0 6633834.69 4370475.951 4966739.655 4372621.644 0 5001048.062 7547031.696 6154156.274 7376421.414 0 0 6122358.824 5193662.245 8411763.627 5275863.7 6475907.891 5515332.898 8424704.772 5174385.821 10929431.55 6753461.819 7475414.71 6156265.308 7652041.424 4944429.301 4878135.933 2745141.228 0 0 0 0 0 0 - - - - - 519.878 26.4 4 520.0226_61.6 0 0 0 307395.4875 0 0 0 0 0 1603203.025 0 0 0 0 0 0 0 0 0 0 290065.4237 0 103211.5166 0 0 0 0 0 0 0 0 0 0 0 0 2904487.149 0 309257.6123 0 0 0 0 0 0 0 0 143525.5147 746157.8427 0 0 229948.4974 0 0 0 0 285625.5656 0 213539.0907 0 1161075.69 0 0 0 0 75565.68293 0 0 0 0 352854.4665 0 0 0 53446.58179 0 895254.0141 0 515483.2107 0 0 0 0 0 0 4269445.812 0 0 0 537129.3444 920321.29 0 515204.3644 0 0 0 370372.1168 0 0 187157.706 0 0 26942.37335 1746722.226 0 0 2075923.605 0 0 0 0 0 0 0 1790028.743 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 565111.9381 1153763.562 334695.3123 0 1415000.76 481990.3086 451977.9563 361321.3485 0 0 0 307795.769 413140.3955 0 0 1034461.376 7185278.28 0 2346629.407 0 0 0 0 0 0 0 319722.5598 459037.0261 0 0 0 0 0 0 645954.6557 0 0 0 0 0 0 0 526077.0275 0 0 469704.1225 466672.7014 825210.7394 815339.1142 407181.9672 - - - - - 520.0226 61.6 4 520.0331_34.1 0 1311657.049 2264098.538 1173727.552 503118.6116 0 2753418.134 3570340.247 4057710.837 3384829.481 4361125.397 4299293.362 6338883.79 4505783.652 4973105.325 3206697.956 3841117.898 4468256.337 5673764.252 3488848.504 3661578.592 3715651.953 671575.7912 6109435.474 428289.6528 0 2195512.962 6950807.519 2502751.882 8036796.863 6052807.305 2635325.146 0 2626736.394 3150516.591 8703696.984 3711922.19 2373205.363 3820666.859 3804327.46 4642606.088 2449039.106 3746034.598 4386434.378 640149.4402 0 1049974.47 1036649.599 718766.6304 249940.1178 325986.7242 0 2129367.28 2335696.32 5415102.687 5462913.819 1582678.735 3011938.928 4201530.235 3227939.44 5904950.407 4497379.319 4734219.825 3001468.171 3704439.501 5849127.395 4463441.735 5592060.122 5696016.742 2681792.087 8051230.152 5556595.257 3753926.648 1239613.643 3919449.072 6100218.417 4629189.779 2709056.588 3931984.196 2658260.689 4901299.575 4113733.232 7262147.726 4751323.355 5108833.979 2413130.99 4814919.002 2451122.662 4082481.079 3103717.983 3560159.98 3829279.41 154394.3671 0 1553677.008 163158.8766 0 260061.2451 701927.5868 445697.614 1616070.902 347063.7061 4155285.16 5017691.24 2863253.306 2845616.85 4207358.53 6582312.139 8550557.042 4227373.333 3839063.905 5919157.946 5015043.249 4887161.487 7187865.76 4676975.818 3400180.354 5973358.063 3254982.568 4230582.331 966317.7157 1490631.306 3061745.713 5023161.639 4665208.714 4799918.451 3693477.524 3517756.169 4422869.25 3429326.967 4706739.906 4234547.134 6506797.782 7151444.105 2815464.836 3020198.817 3048474.683 4052357.664 4998016.249 4139783.803 420963.5398 332527.8224 1694886.811 856329.3558 215413.9441 607219.4646 1801646.245 1090267.6 1316637.948 718507.5338 4589909.434 4783527.334 4520329.428 3260016.488 4465941.474 2468332.986 7828848.698 8330844.178 6253944.125 3029891.725 5058256.802 3387546.622 0 2590609.69 4531133.575 4704203.289 6080706.164 1260078.864 1376838.208 4540109.234 5121163.952 6545164.811 4308249.031 4255658.549 3781588.413 3790945.628 3925571.726 7230618.652 4088745.83 5306298.939 5652815.241 5494001.829 3585362.818 3727338.275 1916573.003 681763.8072 588742.6292 999725.372 1077443.308 590258.3231 0 C13142;C14010 Cefovecin sodium;Sodium cloxacillin monohydrate;Cloxacillin sodium M+2Na-H;M+2Na-H Multiple NA;NA 520.0331 34.1 4;4 520.123_39.7 2482901.843 2643201.657 3137247.892 3043674.048 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1292787.342 2651347.974 2016114.913 2746071.567 2587107.426 2217828.229 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2100521.956 2229085.291 0 1682698.429 5249775.904 3140675.971 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3128885.558 2771130.558 1406187.547 1249137.29 3614292.698 3152648.55 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2836804.056 1828208.855 3889646.955 2521293.215 C12642 Pelargonidin 3-O-(6-O-malonyl-beta-D-glucoside) M+H Unique NA 520.123 39.7 3 520.1382_27 0 0 0 0 270425.9273 0 1426123.181 2450791.799 0 0 0 1467515.17 0 861835.3043 0 0 0 0 3327130.295 0 1338209.075 0 1103253.918 3149391.708 6610563.219 6776755.96 0 0 0 0 4637672.339 887314.009 0 1268390.054 1824760.793 0 0 2349441.04 0 0 422508.0328 3095514.503 1962074.194 2072165.134 0 0 2982586.988 4938995.584 17465277.87 0 0 0 0 0 501776.7503 1166394.952 1501246.263 1674015.105 1360246.611 955840.0012 1922502.376 1921306.645 1960974.577 15487277.37 3528804.738 2319536.449 10834650.7 3775378.102 1570297.051 3526414.853 3322071.815 2800168.366 7890418.624 10277509.86 6184606.015 3244340.339 1948288.57 3736519.07 2595935.775 4646759.336 2886724.901 3095441.023 0 1997825.296 2075230.161 1686674.552 1161242.814 3328399.96 3675858.387 3751787.983 2252921.829 1586309.647 2256547.154 2883770.68 0 4578038.841 15787260.64 0 0 0 0 0 3176555.426 1134790.024 3396654.906 2875225.597 3503827.53 2859905.405 1774938.716 1934977.701 1419184.219 717990.5304 3741785.044 2276982.113 2007314.43 2626590.938 0 0 3035546.518 2923817.58 2397201.224 6283634.572 2643619.723 5616368.455 5586712.984 4879109.282 4038028.428 2873395.91 4154760.388 2816418.082 1063672.12 5045639.218 10392345.47 4642333.334 5433190.619 2230798.801 4266409.63 1438534.113 6877442.425 3086668.682 1688020.169 1248574.281 0 1264144.738 23714915.01 0 0 0 642440.3237 645504.5254 0 2166198.989 1553701.457 4617157.288 0 413213.5719 0 0 955985.6362 5428738.566 433662.2151 4427675.794 1244872.118 0 0 776066.2901 0 4643671.89 5914363.168 0 1956671.906 8842416.004 3312646.255 5637322.747 2780948.021 4888254.26 2948261.711 0 5991611.522 901578.2475 1011164.706 1908763.929 1144208.89 1555253.977 1199914.623 764305.0149 1042997.757 0 0 18047702 0 - - - - - 520.1382 27 4 520.3333_28.8 0 0 0 0 3992477.396 4231888.005 1873827.853 1521019.076 0 1510072.289 0 0 0 0 1870551.01 639135.6649 0 0 2353637.49 1528346.927 775403.0212 787367.9614 696499.1151 17875174.66 3431835.342 3639627.194 0 0 385679.0438 52521622.17 1012057.278 7466400.714 716861.1728 0 395620.4843 67996095.57 0 2397387 1577905.911 884226.3491 1245145.606 978352.9954 6594786.472 1057919.709 2658874.479 4005571.848 0 0 0 0 0 0 5051260.621 2574073.59 2395039.34 19012593.01 1885624.509 0 0 0 0 12597623.43 18658697.98 0 0 0 12954451.91 959730.2764 0 0 13195437.76 0 4408600.408 5979667.823 2701940.033 0 0 0 0 0 49021344.83 0 18988281.22 17208330.43 0 64149289.06 0 3908235.64 1494911.271 0 0 3071278.632 4298846.022 4465578.325 0 0 0 0 0 0 8480203.145 10215664.11 8080801.588 0 0 0 0 0 0 0 0 0 1573594.405 0 3645811.883 0 7315451.309 5784218.087 0 0 12171939.33 8123803.344 0 0 0 4582458.296 0 0 0 0 12529225.56 7139326.91 20480899.78 19153228.47 27876121.67 11492571.04 2826341.858 0 19858191.47 0 16530803.33 16235708.16 0 0 0 0 0 0 1165605.851 1344872.058 0 0 0 8696981.473 0 0 43197088.6 81289351.47 14832413.45 14631548.82 0 1316140.944 24724778.84 13840748.8 23912553.56 0 2688763.454 1530777.115 1211594.135 0 858575.542 11019633.97 615130.9526 9957056.489 1145795.465 3895102.284 0 0 0 0 895832.878 0 0 1257639.108 398262.7631 1796225.456 1709157.421 0 0 0 0 C13804 ORG 20599 M+2ACN+H Unique NA 520.3333 28.8 4 520.3669_27.2 0 0 0 0 0 0 0 2212789.325 0 0 2159253.85 2176494.767 2038259.243 1797672.168 0 0 1086771.705 1443035.46 0 0 892323.1883 1480571.689 0 0 0 0 2283924.892 0 578584.1586 26386402.39 0 0 1830656.972 0 1375805.91 33595414.87 1771219.911 0 1971307.147 532681.9801 1709188.187 1324993.274 0 1599315.227 0 0 0 0 0 0 0 0 0 0 8643151.757 0 3069565.033 2918113.785 6995854.295 3996020.245 0 0 0 0 0 7122076.636 0 0 1413499.038 0 0 1832345.948 0 0 2359114.579 4644192.036 4387907.442 8360613.437 0 0 0 0 0 0 7803193.213 0 1761088.727 0 0 1328750.258 1427126.608 0 0 0 0 0 0 0 0 0 0 0 0 6195030.088 3641483.463 1416339.436 4693393.706 0 0 5035796.734 0 0 2165291.195 9010574.04 3451665.061 1245677.729 6465780.015 5504973.459 2178427.496 0 0 0 0 3227377.439 0 0 5399482.786 0 5896439.404 0 0 0 0 0 0 0 0 4391066.87 0 2088206.032 0 0 0 0 0 0 0 0 0 0 943495.4858 760393.3105 396965.2291 0 1520476.494 498427.4248 17025310.48 0 0 0 1227599.316 0 15748072.34 11118185.89 21105090.05 972476.9186 0 0 0 1211605.741 1673617.691 0 1321602.397 0 1075616.856 0 583987.3322 1674930.18 0 1360888.141 980301.5936 1914985.006 2091397.036 0 0 0 0 0 0 0 0 C15720 Lyngbyatoxin;Lyngbyatoxin A M+2ACN+H Unique NA 520.3669 27.2 4 520.3807_26.4 0 0 0 0 0 0 0 2279182.991 2728477.731 1567063.62 2005272.958 2735736.524 4911336.157 3206735.276 3189990.388 2631045.822 2446341.021 2904322.373 3836075.114 2684012.307 2189454.717 2606998.24 0 0 0 0 2352392.742 4835235.441 1450624.881 8698156.707 3204422.916 0 0 2057358.332 3414127.064 0 2973432.505 1228730.255 1551035.043 2652240.853 2482541.697 2404702.081 0 2212886.31 0 0 0 0 0 0 0 0 0 0 5162026.531 0 0 2177574.74 4621210.476 2913795.418 2280251.607 0 0 1411211.97 1687123.866 4663273.797 0 2224106.22 3387138.425 1806968.811 5019896.064 2813560.671 0 0 3134510.466 3241490.586 3164481.813 1447597.082 2580461.583 1886807.029 0 1950924.465 3520857.621 0 3107539.76 0 2164208.011 1733114.798 2320771.697 2463340.937 1848410.706 1988845.844 0 0 0 0 0 0 0 0 0 0 2318492.912 4205037.472 2453888.797 1700639.635 3993196.421 5471377.531 5994359.366 2714710.269 1771272.431 1787877.193 3139242.943 2201546.087 2340082.634 1804832.436 1786226.551 3390873.299 2958629.279 3086587.975 0 0 2748782.136 1912278.295 2862731.454 1772305.648 2383742.422 2593808.283 4326411.449 1913046.088 1811861.047 2630965.373 4847010.923 4601461.776 0 0 2062837.527 2572167.679 2505630.919 2951145.004 0 0 0 0 0 0 0 0 0 0 2859465.859 1396233.326 1712839.446 0 2887489.515 1537264.396 7908863.697 0 3295865.815 0 2306340 1966709.88 0 0 0 2728117.346 3157168.941 0 0 2490428.03 2205839.585 0 2324665.383 0 2653822.025 3649167.312 2351742.4 5182440.247 2027162.147 3164365.331 3872919.152 3894795.096 1893237.035 2323371.28 0 0 0 0 0 0 0 C08619;C08623;C08988;C17148;C17420;C20510 Betulinic acid;alpha-Elemolic acid;Ursolic acid;Oleanolic acid;3beta-Hydroxyolean-12-en-28-oic acid;Astrantiagenin C;Caryophyllin;Oleanolate;Soyasapogenol E;30-Hydroxy-11-oxo-beta-amyrin M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple InChIKey=QGJZLNKBHJESQX-UHFFFAOYNA-N;InChIKey=NBSBUIQBEPROBM-IMJUUJEHSA-N;InChIKey=WCGUUGGRBIKTOS-GPOJBZKASA-N;InChIKey=MIJYXULNPSFWEK-GTOFXWBISA-N;InChIKey=FNRBOAGVUNHDIL-UHFFFAOYNA-N;NA 520.3807 26.4 4;4;4;4;4;4 520.4364_25.7 778535.7619 6426959.762 6074944.036 5418548.422 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4470896.443 6834373.995 5525572.862 4143130.856 10844833.35 8165366.358 0 1166018.939 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1193028.426 1075950.023 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1121579.24 1097605.403 12312824.99 11495218.84 4666026.711 6193200.656 10009118.85 9502917.662 129081.3731 344339.9578 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244994.0114 2413083.891 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214700.1386 9063306.269 9125767.994 5531095.389 6376743.339 9722049.185 9392865.028 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 452119.2524 480281.5638 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10627301.74 10867646.22 7794447.185 2019963.482 - - - - - 520.4364 25.7 4 520.6032_57.9 0 7402895.047 8822908.965 6842992.49 1621847.213 1684425.903 1437830.864 2208121.67 1108115.8 1342944.605 1915707.603 1424912.443 1632225.369 1108214.551 2006740.972 1713705.275 1744949.083 1959942.109 1473690.04 1293082.597 1470454.279 1318457.452 2391812.113 2095999.73 1607126.117 2011607.586 1316275.789 1692829.033 1861975.761 0 1143788.327 1875597.885 1165247.547 1368485.987 2032813.971 0 3091622.667 1743565.506 1851793.52 1849231.28 2021754.087 2285006.595 1276489.594 1005720.468 1553010.654 2022331.636 8202406.716 6601987.094 10499103.42 8587961.239 7654899.592 11452833.21 1936695.548 2079617.628 2174535.959 3150159.007 2513632.441 2842753.153 2074430.94 707990.3424 2495817.075 1983952.429 1618913.223 1880220.789 2222721.493 1975224.791 1821003.389 3024153.034 1508557.822 2076344.329 1795853.945 1614027.448 1843820.563 2199270.004 1165043.566 1494196.381 2370004.878 1642417.701 1510827.82 1691066.595 1718208.717 2082932.313 618585.5266 1720960.64 1189071.741 1306652.149 1804923.494 1495444.899 2260504.256 853982.2766 1355731.913 1513464.483 1948344.518 1084863.011 5331559.854 5588428.952 11562332.87 7341050.42 6186300.927 10330701.1 1937657.657 2099693.663 1351139.053 1484774.39 1929896.2 1908090.668 1872823.315 1936771.949 457666.3872 0 4118219.945 1987347.587 1888557.232 1213106.716 2554476.688 2215438.639 1683256.034 1372896.003 2221179.608 1993719.755 1821317.737 1787282.69 697400.8935 1313144.241 3036209.821 2156468.17 1747187.629 2457654.977 1374023.169 2460400.926 1364279.655 1885480.276 1686193.047 922637.594 0 1586918.326 916909.3139 1477211.248 0 1651489.096 1300317.606 1426415.542 5742665.57 7921424.538 11002914.41 7139499.515 6836885.271 8846872.885 1586925.09 2265475.082 857755.5921 1280871.038 2966312.972 1818145.151 524503.1967 1222336.303 0 0 1793841.826 1925950.636 591390.3874 1218829.314 0 1651843.844 0 1247026.927 1455544.257 1717998.286 1634669.035 706410.2907 2543460.009 1210176.197 2053442.687 1379433.095 1060610.638 3537286.922 1506803.634 1723688.103 6353341.176 962433.1278 888030.6729 1181385.336 1803027.985 1520760.369 1626014.449 1331645.097 1887433.599 6733406.895 8348382.33 7392646.239 0 - - - - - 520.6032 57.9 4 520.7374_55.4 5577617.698 7169400.798 5124123.078 5440067.95 9756572.946 9864931.535 15752880.58 12176906.89 12276782.49 6619636.436 6665226.799 13568721.34 11800853.16 13415926.57 14194019.67 4161613.567 13551962.21 14068264.09 11775936.39 13264499.82 11101943.38 2823443.697 9967497.169 13441377.77 9352792.257 9615924.458 13711850.49 12149626.27 9730358.138 0 13806342.67 13234414.58 12155132.35 10915608.62 12868381.93 11037691.16 11109090.13 9657086.537 13565363.32 13643632.22 11800321.51 11566454.35 8395969.205 9504160.46 9672607.556 9268449.387 5816794.676 5634613.598 5166900.739 3481850.853 3206666.656 3140841.364 9219490.041 8763429.89 13306684.08 12112934.7 10920895.08 12527095.9 12782301.24 11039273.09 14343041.53 12917368.94 14268047.3 15246322.05 12513521.34 13070578.47 13547235.56 12149528.96 10718623.9 12012343.23 14630877.14 15471416.54 6794740.773 8301172.499 11895035.25 11908084.26 14336073.51 11141320.49 12690687.82 12780006.08 13165145.02 9281960.473 14188732.4 11732370.26 14995005.03 11297537.84 11414436.19 12576241.13 12050761.1 13334827.9 11190722.3 9479506.513 6827710.514 6799722.847 2036458.049 2449948.207 2803969.56 3432439.716 3422346.928 3076718.204 8237699.938 8561995.512 13881599.79 14017926.95 11076177.09 14410179.73 13379936.73 15525655.59 16249060.38 6210808.802 14592782.04 12299065.13 8311585.799 12451193.94 13703784.01 13269837.32 12464684.11 14218776.94 11683174.07 15078428.01 8409786.184 8525231.754 11601568.56 15162070.8 10579051.38 11253137.27 13320459.03 12159220.89 7724747.187 9291134.19 12364163.91 11404980.63 11907313.96 12895896.42 10172134.73 12609188.29 11494170.88 12724115.93 10876165.3 11171730.51 7419305.361 7688882.557 3232193.987 3238410.262 3315444.701 4427095.169 4615963.885 4276927.187 9098016.77 9749588.374 14711440.09 13553023.71 12755718.38 12438998.01 10285330.04 14271382.96 20347222.89 9685176.328 12562456.3 10934528.13 14621479.94 9060724.32 11049394.34 11133955.75 10209241.81 11806693.27 11768094.4 9178155.285 8725636.421 10366363.36 10516830.87 11329630.73 11580072.4 9889535.221 12729759.99 9706668.468 12409146.1 11998639.46 11021129.83 11953355.88 10037647.01 13144888.32 16454314.76 10467803.35 10279637.83 8301821.71 9427868.003 4485051.791 4301512.137 4156440.333 6179234.449 - - - - - 520.7374 55.4 4 520.8292_56.9 5168886.343 6004196.876 6010143.846 5776764.972 11900493.5 11113545.86 5882574.417 0 6451224.117 0 4124099.411 0 7723554.91 6181818.852 5169112.236 8445941.499 6072880.102 8090878.523 4248621.199 0 3055671.329 9637021.662 9066064.959 4564342.232 11574561.06 11900745.34 3994291.34 4687070.972 4484830.383 0 7363394.137 7319965.184 9611924.657 6281972.155 4801167.846 0 5481974.64 9041735.726 6407810.048 4852070.751 9379752.564 9555841.368 6835442.657 5630355.436 11239947.24 11081835.28 5808916.81 5586845.214 4813076.276 2204682.775 7091416.501 7168413.53 9652828.562 8063524.611 7828776.778 4501413.907 6747872.794 6895715.824 8837974.339 0 10278639.29 7504348.092 16542459.98 6910871.307 8890216.605 7265310.262 3645515.005 5891120.244 6553878.796 6166691.083 9694831.568 6677992.303 6638371.054 6254859.22 7627006.559 4098493.54 9448427.613 6915422.59 5260580.69 7365504.592 7040596.229 9382937.898 4664568.823 8515519.573 6035379.143 4682209.511 6398423.542 6292503.47 7871362.088 9016312.652 7244202.848 7838027.333 8549064.097 8248486.033 6957588.978 5705644.047 828356.8918 3707942.894 4101648.83 4509871.756 7051101.132 7159087.057 4518940.565 6459162.05 7882210.983 6089358.864 4539554.274 12449766.91 6264040.362 0 11323210.1 5871178.274 7833572.856 6943623.89 8573643.353 5550756.238 5747522.203 5451021.618 6634975.075 6568177.539 7127547.715 6989321.151 5270226.814 11187002.01 8938347.509 8481732.504 8383064.037 7082634.294 8845683.717 0 8543170.652 6250138.573 12708128.44 5838390.641 6134484.019 7577545.12 6147015.55 9477771.704 6262970.143 11879846.59 8208251.303 7700343.358 4474520.216 4835490.884 2744764.67 2697123.306 3250568.753 3398826.017 6721069.33 6821527.282 7737258.392 6734854.951 6344919.494 7790846.762 6605371.945 9325713.887 8634767.925 7497502.097 0 4883708.683 10406886.15 3697306.151 6243600.292 0 0 9633838.558 7245986.411 6515203.459 6628168.453 8349060.901 10969149.93 0 7795072.441 9495478.807 10601372.09 0 9704550.997 7161969.128 0 7412441.284 9414991.718 0 2791263.688 5058096.472 7749613.969 8128619.461 8047912.628 3564251.46 3634518.571 2727859.981 5214372.052 - - - - - 520.8292 56.9 4 520.8432_65.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8205878.503 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1162879.723 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6591949.168 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 615923.0015 810289.239 6112250.011 0 0 7512556.883 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142473.3329 658042.478 0 0 0 0 0 0 0 0 0 8228201.586 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386923.7517 0 0 0 - - - - - 520.8432 65.5 4 520.8685_26.9 0 0 0 0 0 0 10347070.24 10351546.99 12057285.68 9496978.788 11491025.03 16662472.49 22178051.75 13833548.07 14675236.14 11745242.17 11922510.82 11871402.6 18154456.47 14052455.14 10863301.03 9808823.363 0 18435806.62 0 0 9997138.044 27670366.17 6686426.096 0 22273763.11 9737145.021 0 12921262.37 12957948.03 5751915.281 11746676.06 7779957.167 8473180.043 13049236.08 14523510 8810024.096 8598190.873 9414568.958 0 0 0 0 0 0 0 0 0 0 24686305.35 9910851.907 0 17446990.33 15544196.46 15063042.48 11355868.84 10331464.43 13853895.65 7395062.525 11205708.55 18983585.2 12778887.03 9527067.397 13445529.37 9005117.123 26116482.61 14519789.75 0 0 9520393.684 14385398.27 13519074.93 9178020.914 12494473.84 8620413.482 13037035.68 9673817.499 16746140.73 11358956.47 16202645.13 11319859.88 10614765.27 11214578.1 11378681.24 9570263.131 9450717.1 11554607.24 0 0 0 0 0 0 0 0 0 0 11765835.42 20831370.43 9141889.714 8145866.48 17321066.45 23988978.1 25651948.86 15322744.47 8409688.976 4815396.134 13470692.3 14096420.32 13798243.31 11012156.45 12153961.93 17296702.46 10475141.62 13908356.27 0 0 10722512.66 11307619.38 14446644.64 9781279.324 9663424.51 11700575.5 13878698.25 11177582.4 10069396.07 11369824.53 18691189.78 18913252.23 9796449.858 8591406.097 8802016.71 10860633.19 14804265.78 14728064.72 0 0 0 0 0 0 0 0 0 0 13904521.63 8750534.656 8075351.897 7624839.78 12765270.7 7315723.537 7087910.537 7536887.5 16689139.29 8359562.292 17306451.1 10041132.07 0 7246772.694 19069413.6 14106709.15 16565752.41 0 0 15121832.93 11913252.23 19014304.99 11353181.81 10329784.93 11689334.93 18336132.11 10839956.21 27981121.14 13052783.38 15909774.75 13627676.43 18941640.9 9974141.71 10062911.25 5978533.486 0 0 0 0 0 0 - - - - - 520.8685 26.9 4 520.9194_66.6 0 0 0 408040.5542 12709813.7 12451867.38 6620921.923 8354980.256 6600440.102 14367896.25 7438416.256 12516725.75 4920330.173 6936399.758 5029656.052 9265732.638 8476106.207 4442448.84 17825653.76 9827545.962 11637537.2 12370542.24 5400747.849 8293581.751 9754009.79 11562683.93 4036737.783 3132702.633 10215140.2 8105504.305 5520030.135 7121004.787 7670249.494 7628495.871 6725326.005 5324516.97 3985866.102 8578332.131 6435152.653 8551257.877 9158850.877 11868940.34 9948788.394 10492298.48 12111308.72 9811849.292 0 403431.1115 675701.8549 1108091.19 3848452.342 2856634.85 8986510.137 7793197.758 9759708.779 4826185.296 5630884.395 4735982.981 7416398.37 4427002.452 5024466.944 6878039.889 8667982.534 13116079.08 10221897.64 5694891.436 5408998.76 7186609.467 5152976.547 3828738.58 8904351.544 7778711.619 8034408.301 8121023.399 9283754.119 13637715.63 11078027.26 7368928.187 11041408.4 8951617.102 8364167.156 10662490.94 9504430.698 8963734.852 10326165.79 7842018.513 6729136.564 9303073.078 10092017.91 12945317.57 11578887.61 7072134.679 13899038.56 12412750.22 2895766.59 3212262.386 667061.8619 0 1868307.849 1319579.482 7942229.999 7611672.015 7003920.773 6138028.075 9877071.505 10929832.2 3709611.688 10721309.97 13569501.88 2145330.576 7750522.62 8097585 12195339.43 7978559.056 20212119.16 7685958.197 9203184.981 9832747.686 9687332.891 5868165.488 6779632.023 6498352.565 10202134.95 8632347.267 5079239.743 9716297.025 5431621.032 10529793.89 11276255.82 4804265.946 12332637.39 9423688.513 8852286.004 9321542.28 5511788.003 11540603.09 13721765.81 11719883.53 7019062.01 12116128.24 10049692.46 9959493.282 1830149.585 1307142.701 0 769793.4601 1398086.206 1272813.223 7789220.502 6672347.247 12635441.54 4189023.855 6308711.627 6454364.861 8749573.832 10906117.19 6520110.813 9901608.37 4961562.733 6484372.7 12635026.79 9585845.236 10075521.93 8463803.333 0 10517577.91 10089485.61 5963246.552 6452413.314 13011665.22 10427471.08 0 3621086.438 14158654.26 9778475.763 12541550.21 11123224.45 8615655.114 16936530.11 8102033.815 6352304.577 0 11313029.22 10579156.84 10571818.32 9686250.75 9819342.995 827316.1886 1017584.517 0 1872470.111 - - - - - 520.9194 66.6 4 520.9468_68.4 0 0 0 0 2870164.464 2693411.504 0 0 0 0 0 5584934.371 5086702.63 1755085.629 3319599.934 2530749.41 0 1680988.981 0 0 3777303.632 5910283.194 4590483.72 3883839.298 4348665.562 5222885.638 4165746.131 4606561.73 6221823.098 11488289.84 4870668.231 4120559.888 4633758.976 5332960.582 5811951.765 4883678.927 5553329.326 5033727.334 5499521.258 5548434.843 5917421.232 6963118.548 4212430.281 5270181.448 5755087.95 5273539.27 0 0 0 0 0 0 1654309.75 2163073.883 0 0 2006175.6 2618133.12 3465067.426 4359896.281 0 2322506.701 4203903.696 2394701.519 3477856.812 4438218.065 2910027.921 3915657.12 5585830.117 9168542.794 5840690.07 9146581.687 4448528.118 3768288.578 4343105.973 5104892.836 4539788.333 4577599.747 5347286.923 6190450.379 6436744.644 6730940.754 4090860.597 7087302.367 5049919.293 8489897.786 5960755.188 4206482.787 4924546.753 6692715.33 4467934.187 4219446.452 6511175.909 7331753.299 0 0 0 0 0 0 1956850.652 2296764.441 944677.4987 1831123.81 3870888.157 1234917.591 4873782.68 4470403.821 7349630.673 7869182.412 5445404.249 0 6500001.352 2721769.217 5579208.722 3324534.234 3434465.944 5945030.018 4445411.508 4835710.254 3797224.863 4375679.096 5537141.554 3690882.118 3516075.797 5674883.19 6657822.012 4462028.243 8865193.183 5389205.256 7214254.602 4095751.547 6143298.3 4539534.478 8620843.729 5671399.961 4163653.778 4986482.381 3262817.477 6849655.869 5774432.843 6410648.036 0 0 0 0 0 0 2935622.089 2769196.65 1673175.657 2081740.964 3853335.916 3763199.328 4334018.321 4927668.387 5687112.548 0 4850265.034 5416614.936 7512826.863 6370128.287 5476405.328 7826287.188 6238268.963 5990094.776 5493066.618 3999750.95 3855702.847 5408639.098 7503375.695 7003222.553 2846620.117 4870112.472 5601854.043 6085906.088 5779492.097 4330954.911 4105212.11 4926597.809 5028314.407 9229278.396 5709495.084 5275482.737 6375382.661 5224298.844 6460410.466 1882246.359 739798.3241 0 1871481.187 C11744 Salvarsan;Arsphenamine M+2ACN+H Unique NA 520.9468 68.4 4 521.0257_60.8 14128889.59 11853477.74 18479848.8 17395094.92 21647933.38 19635091.31 12916800.77 12596132.63 12257577.18 14836352.62 14287126 13079484.01 11468852.9 12004708.35 10343423.61 13553136.88 11699717.61 12468552 12671164.71 12729544.02 14942116.54 14792961.81 18100616.1 14822230.6 20328971.53 20488608.43 11231936.9 13938907.94 12358423.46 10918481.6 10490796.6 13060606.6 9047323.47 9885866.19 12901253.11 15324390.68 10666877.38 13033276.59 12772733 13115497.88 12767905.84 13408941.21 12683349.79 14489194.28 19208800.35 17605694.93 19061653.72 19491962.11 9260917.989 8888666.177 17621780.43 18427816.98 16400919.79 16961564.14 14234512.59 14772080.57 14512103.6 14084872.89 14382128.66 12013922.27 15427954.1 12917191.71 16982410.97 10179084.48 16586100.61 14808811.34 12599189.08 19948918.85 13484194.89 14048968.94 12385896.13 11548576.79 14176119.73 13306681.63 12812134.34 16785095.15 10808224.69 11648064.7 11730537.97 11934107.88 11529744.83 13746986.86 11682757.11 13125317.46 11259774.78 10389985.01 12127809.36 9847143.878 14822476.9 14516918.73 12899817.82 13440688.69 17489219.9 16686747.1 18529658.29 22833855.56 8215646.586 9960044.37 23372777.93 23421629 12695861.67 12328703.99 12977288.77 10573052.31 10429191.32 12555486.76 12088299.13 11705387.2 11158645.11 9136580.169 6102337.297 16419487.15 13785818.52 13315057.92 12488901.49 13199107.45 11973815.73 14406382.76 15184949.84 13584487.83 14735078.23 14168537.3 13599935.16 11382665.02 14187807.94 13913725.24 14896625.91 13238106.3 13208248.02 13682321.55 14235850.47 13398060.02 13961361.47 11424271.08 13213573.09 14514375.94 13480384.53 14130700.48 15485456.63 12689167.98 16673891.03 16293740.09 22577858.71 22100909.49 10070518.81 8394536.874 21198384.73 21024802.59 9791492.899 11327868.01 12045270.27 9173042.686 13622450.18 11715644.28 14296125.38 12747650.98 17207607.47 12461565.3 15081582.05 13058768.53 12836464.95 14880683.56 13100817.54 12434703.35 13061109.98 13386927.15 14483264.4 12036269.54 11330419.47 13320736.86 14715674.37 17234180.54 13834126.56 14301879.9 15551460.43 13844661.74 16876880.2 16287736.54 10107997.53 14421342.39 16046552.7 12764839.37 14256836.15 15477010.68 11381029.98 14198667.67 13330614.71 22093979.56 22081424.85 8804720.07 12275872.75 C07752 Alendronic acid;Alendronate;(4-Amino-1-hydroxybutylidene)bisphosphonic acid 2M+Na Unique InChIKey=OGSPWJRAVKPPFI-UHFFFAOYSA-N 521.0257 60.8 4 521.1024_61.8 1561579.453 0 838266.6009 1958979.207 7760243.584 6818445.217 0 1460663.821 2008655.273 4518809.593 1916463.365 1646809.163 2029540.769 2842839.844 1782167.864 3169419.605 2317224.44 2413860.355 1971991.905 1436935.816 1647948.602 4361492.817 3392018.719 2870308.781 6503480.405 7877951.208 2295884.557 968565.9047 2199005.798 2404717.44 2392724.587 2222315.587 4756276.586 3025464.324 2480034.419 2130181.284 1597862.358 3209080.151 1913610.87 2535719.82 2340634.094 7876878.752 3415300.131 2864591.246 6994715.825 7513156.514 657672.9191 996525.2773 2280102.788 762537.6566 6421989.571 7724705.571 4433293.171 4201467.763 0 1717176.177 1918326.305 1511273.751 0 1181765.389 1404014.537 2738908.93 3655408.907 0 2774016.589 1790666.003 1302592.172 0 1321858.064 1473559.23 2411206.554 2938995.691 2590767.437 2421309.284 2158824.649 0 2538547.763 1767196.13 2323398.596 0 1787021.261 2571349.777 2377656.79 2677641.783 2747102.069 1724825.633 2126123.593 2901422.841 3654381.62 2989473.925 4424203.991 3504977.326 7805137.817 7598286.222 7355649.558 3641132.316 0 0 384235.0454 2180688.437 3820139.308 2339834.154 1967969.11 2212613.528 2249285.632 2129247.534 1259624.138 3711433.528 2669315.244 0 4135215.248 340240.5482 4822202.621 1851899.211 1871310.125 2621527.612 2709996.343 2677903.414 2409564.488 1887675.715 4912194.713 2667467.163 3069732.537 3501078.15 751414.3826 4558161.975 2672029.556 3673105.889 3091679.201 2007072.3 4714281.949 1755564.48 4038741.351 2790738.472 3674703.612 3204108.651 1829972.128 5140778.447 4632054.455 11662805.89 6518819.53 6642923.967 790799.8658 1195238.74 0 0 0 0 4113318.367 2604992.341 3536333.463 533309.952 910171.7432 1664083.211 3842234.268 4008813.433 0 2660268.657 421672.2259 581517.1369 6721311.794 3501741.778 3692868.497 3581744.693 0 3946577.4 1826547.907 980497.4564 1546325.948 7427236.455 4961191.085 2598186.47 1455336.824 1822901.605 5267266.954 5496363.316 5122497.965 0 2912882.299 4492600.564 2648098.106 4034630.65 3773542.052 2253604.268 6067095.395 5927048.739 5957749.207 0 0 0 430581.3078 C03646 Bis-gamma-glutamylcystine;Oxidized gamma-glutamylcysteine;Bis-gamma-L-glutamyl-L-cystine;Oxidized gamma-L-glutamyl-L-cysteine M+Na Unique NA 521.1024 61.8 4 521.1359_26.8 0 0 3979903.051 0 0 0 0 0 0 0 0 0 0 0 0 0 4522546.644 0 0 0 0 0 0 0 2688796.419 2443721.134 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 915471.7067 1119398.708 6053303.41 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5857856.945 0 0 0 0 4260238.851 2766680.13 0 0 2957837.39 4024486.938 0 0 0 0 0 0 2617010.716 1234059.61 0 0 0 0 0 1179258.521 2210472.743 1908973.301 0 0 1181129.136 1542111.181 0 0 7730510.177 150315.2636 0 0 0 0 0 0 0 2162985.232 1166497.631 0 0 1822602.219 0 0 0 0 0 0 0 0 0 0 1527137.235 3314629.425 0 1061046.671 2848775.106 0 4677868.785 0 0 1125066.278 0 2938471.602 4322071.379 2014189.942 0 0 2584250.278 0 3009833.617 0 0 0 0 0 11008674.12 2108172.258 4866841.391 512533.119 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2019737.923 2903044.955 0 0 0 0 0 0 1289176.843 0 0 2511829.244 0 0 0 0 0 0 0 0 755267.413 689468.4083 8380455.71 5135310.126 C12276 Calcium pantothenate M+2Na-H Unique NA 521.1359 26.8 4 521.3329_34.1 1051800.872 3667894.163 6519769.836 1449444.778 1283983.74 1106191.496 0 1527871.307 0 1358960.874 2693050.817 1307737.874 0 1878818.933 0 0 0 0 0 1192856.156 0 0 0 0 1110552.311 1268133.434 7434375.978 0 0 20390809.87 4296215.231 3768341.726 0 2103167.864 841388.6557 34600988.6 2834925.566 0 0 1504624.031 0 0 4355270.969 664200.3928 1095651.461 1009003.327 1682777.537 2296131.098 3093330.932 3549556.696 1761543.721 4011849.574 1270307.83 0 0 11051844.29 0 0 0 0 0 0 2688038.523 5154606.444 0 15694470.39 0 0 9662811.014 861137.3502 0 0 0 0 0 0 4617469.622 0 0 0 19250566.79 0 14198165.21 0 1629353.797 17814103.69 6388796.543 10047445 927329.9993 0 0 3761956.899 0 248857.5344 0 1201174.893 6588314.037 2542152.933 0 0 0 0 0 6095727.548 0 2134387.405 7784315.24 6101018.971 10862072.95 4829351.872 0 0 0 10549063.25 5122737.344 9336177.149 0 0 0 0 0 0 0 3483306.586 0 0 0 10081108.91 0 0 0 4671835.271 22807035.2 6170953.683 0 0 2934789.865 6449071.205 0 5164155.176 0 0 0 0 7239666.645 3648538.984 0 0 0 0 0 0 0 14138649.09 0 0 12876232.95 34425252.04 9595658.43 8717952.247 721848.527 0 12057037.8 0 0 2224855.213 0 0 0 0 2403914.42 4318521.061 2633645.233 6875090.318 0 0 0 2872230.362 0 0 0 9622572.8 0 2220772.443 819482.8746 0 0 0 0 3600726.044 3217638.004 - - - - - 521.3329 34.1 4 521.3433_40.7 391054939.4 418376261.7 435597040.1 461440835.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 449086396.7 441885083.8 446111405.5 422219813.4 518446454.2 497726727.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15734114.03 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 470745132.3 455529200.2 401755115.5 363944553.3 470130931.7 448078854.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395606565.7 447538039.6 347502265.4 419671454.9 442017590.4 462581739.3 0 98958903.27 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 462308697.5 476495915.8 424104591.8 553595496.7 C04100;C08804 1-Linoleoylglycerophosphocholine;1-Linoleoyl-sn-glycero-3-phosphocholine;Cucurbitacin P M+H;M+H Multiple NA;NA 521.3433 40.7 2;2 521.3695_26.8 0 0 0 0 0 0 3473467.531 5161879.293 6246232.809 5493782.463 5011296.662 7888208.767 9641252.128 6361114.102 6043069.148 5844800.002 5578082.175 5037352.965 0 5538531.718 5711215.188 5572588.01 0 9226288.838 0 0 5275758.125 11548644.67 4181291.921 43750083.75 8599410.988 3835605.066 0 5179189.76 7961759.04 40971501.42 6485651.88 5043256.767 4737036.812 6046785.611 8245409.512 5212821.002 4917930.098 4985365.2 0 0 0 0 0 0 0 0 0 0 14858799.01 5882862.047 0 11859396.26 13276040.96 1357987.363 6699662.015 2387109.235 9204729.208 379706.3117 4058716.415 17001672.65 0 5423236.462 7564937.645 1296614.703 33660471.11 14755948.65 0 0 6496845.519 8816305.715 7610284.985 5499533.401 11260575.28 6005466.672 16601179.8 3752120.648 16749607.74 8688008.291 10475107.03 14054902.44 4664448.473 4236541.511 6179215.891 5894381.944 6816108.59 10414998.49 0 0 0 0 0 0 0 0 0 0 7389923.868 12055001.74 5344004.194 0 9569677.882 22244924.88 24496826.18 15925236.89 1765351.897 0 9614131.083 7979719.366 13127168.21 4864491.839 7162369.191 13139126.51 16488451.04 0 0 0 6774010.583 7379452.457 9252306.203 1618171.489 4786071.424 3367139.462 13870443 6340865.924 8720834.759 10911207.9 9256752.3 20886517.18 0 2179929.361 0 2586836.214 18919762.83 12162155.12 0 0 0 0 0 0 0 0 0 0 6971961.33 4344299.325 3837966.262 3447676.455 5467692.324 2546399.27 35753151.41 48181134.98 6545879.724 3346109.125 6478983.965 0 0 4815496.608 10006889.17 5870177.9 7111935.592 0 0 8180896.398 5476169.689 9162675.878 6366081.975 6005772.613 5416545.746 9440061.986 6232558.387 12813137.06 8119493.054 6662499.854 5405786.383 7689407.5 5170350.629 4330240.28 3110057.187 0 0 0 0 0 0 - - - - - 521.3695 26.8 4 521.3848_25.6 0 0 0 0 0 0 15434149.55 23216469.85 29808118.56 22121386.73 24612943.52 31832059.99 47580755.64 35707556.85 31871687.79 25364210 24928318.58 27080005.52 41465798.89 28070691.89 22668451.64 24552340.79 0 38525036.36 0 0 21197871.49 52582148.98 14464490.7 0 41461119.85 20169455.31 0 25841301.36 28789183.73 0 29674041.33 14196311.18 17567210.74 30605875.05 27613499.28 19963711.18 21511646.47 23006683.18 0 0 0 0 0 0 0 0 0 0 41466768.89 20532239.48 0 21425224.31 31121893.04 24541862.35 27239707.76 24344525.36 34727671.44 11086900.84 25121591.09 42189315.06 28462462.85 22251753.17 33990744.06 15101434.35 59444438.54 32756979.52 0 0 22885289.52 31894916.79 34286212.36 20982140.51 23996446.92 20007873.44 30537110.32 21050801.93 42585786.3 27481807.83 35153701.66 28799074.64 27389361.05 18037205.02 24575251.92 22194610.23 21147957.27 28480774.67 0 0 0 0 0 0 0 0 0 0 27657577.86 36823534.52 19435821.4 15111730.94 35823293.29 49964080.13 59522951.8 30031522.51 20931775.96 17071847.23 29326948.6 29656926.3 34114408.37 23788566.94 20675702.99 35178492.22 31294654.16 26527137.65 0 0 26537875.05 27570527.37 27349568.01 23179058.77 22764378.11 25146887.35 31828245.78 22661255.56 23786655.56 23894448.27 44342245.98 44385649.02 20945880.69 21208303.25 22483859.23 23416433.74 29155902.18 31490393.84 0 0 0 0 0 0 0 0 5745792.25 0 31133405.07 24188975.77 20356304.23 21232728.65 28876230.59 18704500.4 0 0 35595180.97 21966253.41 27268580.9 23572456.88 0 21481758.57 38512229.59 30344459.11 37009932.67 0 0 31453714.21 25383454.17 44830927.09 25521272.95 29670950.9 27628493.91 33866787.16 26569927.53 57384182.17 20633119.74 35535740.89 30926749.58 39963282.95 24855998.1 21635221.23 15024884.09 0 0 0 0 0 0 C07363;C07564;C11903 Oxymetazoline;Afrin;Ropinirole;Methanophenazine;2-(23-Dihydro-all-trans-pentaprenyloxy)phenazine;2-(23-Dihydropentaprenyloxy)phenazine 2M+H;2M+H;M+H-H2O Multiple InChIKey=WYWIFABBXFUGLM-UHFFFAOYSA-N;InChIKey=UHSKFQJFRQCDBE-UHFFFAOYSA-N;NA 521.3848 25.6 4;4;4 521.4204_24.9 8673536.139 6260946.866 5590181.668 3796473.24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5499097.509 7284281.688 5337504.769 6813606.307 4452350.921 0 1869603.542 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5805771.819 0 5199996.154 4996940.933 13238177.71 5566168.568 443672.1659 496773.1321 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 644178.4465 517704.3115 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 724469.1951 502387.9636 0 1395291.962 7181511.311 2589875.155 3157109.506 2977580.359 1903474.014 0 0 0 3649015.065 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 649069.7157 0 0 2958721.669 3276841.669 15240089.76 - - - - - 521.4204 24.9 4 521.8592_27.8 0 0 0 0 0 0 0 0 0 593538.1563 0 0 0 0 0 0 0 0 0 792639.0681 0 0 260967.2967 0 0 0 1319109.823 0 0 32985946.72 773296.566 964522.3162 1248244.427 0 1169163.145 18169950.62 0 0 0 0 0 0 1201137.329 759483.0448 0 0 0 0 0 0 0 0 0 0 0 0 4080585.304 2722427.708 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2210353.754 4438266.471 0 0 0 0 0 0 2747774.933 1121733.903 0 0 0 3724751.908 2121561.798 0 0 2085266.446 0 0 0 0 0 0 0 0 0 0 1658527.956 4939029.871 3175931.623 0 0 6061728.269 0 8985209.303 0 0 0 0 0 0 2867703.112 5954361.875 0 0 0 0 0 6249614.691 0 0 0 0 2735212.814 0 0 0 0 0 0 0 0 0 0 5366869.819 0 0 0 0 0 0 0 0 0 0 1246999.979 0 0 0 0 0 16747280.59 25746936.44 2226644.846 0 0 0 0 765919.1472 0 0 0 0 0 0 1053207.06 0 0 0 1399274.476 0 0 0 0 1176280.526 0 0 1040277.24 0 390701.5685 0 0 0 0 0 0 - - - - - 521.8592 27.8 4 521.8713_26.9 0 0 0 0 0 0 0 0 0 1465492.319 3134724.777 2050907.762 3098260.867 1670221.692 1290249.912 0 1293571.184 0 2870250.015 2221875.894 1385763.362 1528736.632 0 3959257.015 0 0 1857781.018 0 508212.0818 0 3444625.493 2542760.841 0 0 2851237.072 11114780.04 957271.3898 0 0 2160376.945 2180300.271 2104317.964 1895191.58 2090367.558 0 0 0 0 0 0 0 0 0 0 0 356771.418 0 2181823.887 0 0 0 2644065.378 0 0 0 0 0 832543.0341 1563850.717 2990055.615 4631654.498 3072463.21 0 0 2569233.366 2147320.083 0 0 2480236.432 0 5597106.162 1698824.35 6345710.008 2492792.04 2650650.177 2347845.874 1788308.921 1790313.188 1974451.886 1582434.635 905782.3763 3683956.371 0 0 0 0 0 0 0 0 0 0 1586218.859 2147606.117 1784828.483 1665223.985 5080148.35 4118173.264 0 0 0 0 0 4598052.787 3173769.199 4180692.305 3072929.153 7117925.816 0 0 0 0 1053137.885 1386702.043 2691090.936 0 953596.7942 0 3140753.17 0 1731784.992 0 3888109.72 0 0 2873055.528 1723656.873 2408724.89 1174350.002 4385902.564 0 0 0 0 0 0 0 0 0 0 2734870.743 2087323.494 1534345.215 1499690.962 0 0 10271199.31 0 2825610.147 0 2487348.144 2009612.255 0 1154279.467 0 2050232.227 2866410.198 0 0 2672704.223 996079.4872 2312124.798 0 2339169.618 2107469.793 2984165.439 2073826.266 0 0 2670648.749 0 2193850.795 1579339.743 1346105.487 1145744.168 0 0 0 0 0 0 - - - - - 521.8713 26.9 4 521.8862_25.9 2127683.478 2341062.916 1572707.037 1869459.856 0 0 6223232.717 10930623.43 11339715.79 7977012.474 11296666.29 10335611.86 14801151.76 14110835.93 12705445.15 10005118.08 11446445.22 9068872.294 13469647.07 11425601.65 9195785.077 10290243.66 0 13156240.99 0 0 10346028.78 21086181.31 8265319.054 0 18471523.28 7339745.733 0 8548043.988 10535504.69 0 8497344.16 8669685.215 9169145.135 12109192.95 12337793.88 9524676.495 10155933.73 9160126.926 0 0 1566889.594 1440881.003 1439302.356 0 0 0 0 0 20642849.78 11197885.68 0 8911387.46 15442060.63 7679656.165 11231497.84 9250856.833 9905194.907 3889362.814 10238786.46 18864545.78 14293683.17 7327455.899 16624358.95 6280463.156 22877837.02 18322620.67 0 0 9644352.619 16207469.8 15797137.53 7215803.23 10224420.41 8247159.708 15975709.56 8490717.244 19848848.91 13298659.67 12527361.85 14834245.58 10621688.1 9389757.671 9273786.105 8130242.043 8817577.371 11098135.7 0 0 0 0 0 0 0 0 0 0 15184622.68 17535977.48 10160633.87 4045141.981 14303798.81 25517729.9 30032059.05 9236734.314 5951633.257 5005835.261 8063136.716 7850725.261 9909271.147 8521294.162 8252253.115 10093478.27 10219471.32 10387077.31 0 0 13843680.47 12525327.27 15897300.19 12149577.08 11103663.96 10580954.53 14628423.57 6187182.516 9356252.607 7983164.575 11964177.73 15473403.56 10447721.22 6819596.608 8608884.742 10903149.1 14802427.63 18058505.73 0 0 0 0 2912503.339 1374337.704 847509.0321 836547.3212 0 0 9243761.688 7218969.557 5623361.232 6406377.79 9626624.774 5047183.809 0 0 10905251.96 6743037.55 11582139.39 7742307.395 0 7377246.385 18611758.95 10946113.24 12605250.6 0 0 10260170.63 8438435.266 21644071.11 11587914.63 18593495.5 14863594.26 11824822.11 11668210.59 26671497.07 13150250.66 20082274.6 13089898.81 19268965.25 12801358.53 10775599.76 4165851.196 0 0 1065528.611 774358.5241 1797001.577 840917.0189 - - - - - 521.8862 25.9 4 522.0211_59.2 0 0 437233.7002 346099.8876 0 617301.569 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2647324.966 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 498770.5776 1633099.674 0 0 0 851034.8189 3665571.156 0 3361494.654 0 0 0 0 0 4975959.608 0 0 0 0 0 2912066.482 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1016129.887 110466.7804 0 0 1800114.203 717925.4635 0 1856999.611 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1469203.025 1221422.169 0 0 0 0 0 0 0 0 0 0 0 1313094.423 726364.2072 0 1308240.496 644374.5769 534066.9849 0 0 0 0 0 0 3734934.998 0 0 0 1883077.198 0 0 0 0 0 0 0 0 0 2933603.908 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 607290.8349 734391.3442 0 0 C06500 5-Guanylylmethylenebisphosphonate;5-Guanosyl-methylene-triphosphate M+H Unique NA 522.0211 59.2 3 522.0308_60.5 0 301118.3049 521864.7351 1030932.807 0 0 1802335.966 518930.0408 0 981226.6006 0 0 0 0 0 0 551007.3509 656113.6503 0 2007142.922 0 0 2270574.472 0 496091.7355 0 0 0 0 0 0 631950.984 0 0 0 0 0 0 561101.1487 0 0 0 0 0 2440437.296 0 781626.639 1269366.493 1782574.489 556088.0809 1393811.446 809678.2902 0 803472.1358 0 549225.8937 808192.2295 911937.1811 599425.0261 0 0 698629.8961 0 684655.1428 942502.9635 828986.0474 643118.9869 657124.8286 692215.1484 659003.5061 646469.518 0 2289164.414 1774459.925 517708.5712 732301.6806 0 0 0 0 532818.5538 889914.033 0 2220261.91 0 472522.6998 2271304.609 392285.4527 703496.7406 2395478.841 426323.7799 772958.8361 715023.5303 0 2245259.018 1018471.233 303081.0305 387979.7511 1517944.351 1206352.417 673287.0301 539979.3444 0 0 0 0 0 0 0 0 0 1394608.007 0 0 447706.9838 741168.5644 0 939407.1166 0 0 553130.6231 591976.7381 0 0 0 2946261.04 0 0 0 306414.593 0 0 2000661.671 0 0 0 0 0 547534.4045 0 782702.3153 719730.6044 0 834852.6602 0 234897.2574 1014542.332 1374590.339 1372099.595 789890.9877 0 0 814365.8648 0 0 0 0 0 0 822048.0079 0 0 0 0 0 0 0 715750.4268 0 0 0 0 604811.8115 737621.7581 0 0 0 0 0 0 0 0 531326.913 0 0 649856.4744 618800.867 1607514.445 1190349.446 285308.8907 1125241.243 C00513;C07766 CDP-glycerol;Polythiazide M+2Na-H;M+2ACN+H Multiple InChIKey=HHPOUCCVONEPRK-JPIUZIQHNA-N;InChIKey=CYLWJCABXYDINA-UHFFFAOYSA-N 522.0308 60.5 4;4 522.1287_77.1 0 0 0 0 742052.1778 897611.9236 0 3875163.393 691918.6059 1058036.762 0 1654369.969 1733948.778 1246529.556 506576.1106 502999.461 659015.6086 821052.1272 833691.2626 0 1289306.045 489111.1371 797756.4805 1327528.846 1330504.284 1732998.411 1398015.306 1148774.876 913607.7718 1649234.228 1959963.806 1560759.905 2213772.386 1590059.77 1241553.65 1653350.484 3696171.268 1796804.126 884390.5473 2717502.43 1944859.35 2913163.925 1230199.201 1481461.322 1994052.321 1537940.569 0 0 0 0 0 0 232410.4531 198606.6441 324366.1087 0 322734.1951 371561.7405 540451.7277 963418.4745 485292.3255 889622.5311 1405884.156 855696.9016 511609.5953 345173.7102 376542.5143 1080009.632 1213426.507 1690754.188 775290.0799 2745607.998 645451.8365 620889.507 3501792.277 1240293.778 1405261.383 1163914.273 1365528.168 3013689.302 1282366.914 1718924.498 2186279.776 5184916.726 820739.6164 3889599.106 2667198.552 2622593.718 1419532.486 3193847.896 1704942.066 2993937.479 2333623.599 2349086.372 369552.3037 460461.8299 0 0 0 0 120494.4996 62664.57504 709717.4137 452183.8107 1413407.375 213918.4456 1292622.103 404974.0754 550775.4085 2774302.068 1775717.497 338494.5267 2652292.48 1308264.035 1524919.048 746921.1658 1138026.497 1701018.489 1207462.681 1188322.705 319523.1499 294092.6812 1428840.054 1712302.991 3535412.273 1663207.148 1510992.103 1537357.905 4270696.825 3305948.429 2067633.411 2078147.399 4960521.925 1163648.57 4465029.587 1599922.48 1890674.901 1911078.585 676712.2604 1679298.468 2199747.621 2075557.9 0 0 0 0 0 0 149735.6778 196215.4399 707868.2532 156639.5138 592636.5036 543583.0051 1508566.287 1206830.498 1532252.286 405600.9075 953230.0898 2214820.613 1548654.289 1970158.706 1138788.32 1145691.321 827348.0035 2546102.327 492892.813 317084.1952 320352.8514 2455401.779 1559362.513 1040001.292 495506.6248 2359668.419 2435209.861 5566156.684 2392198.854 1412461.116 4496612.861 2314708.186 2769918.306 2628651.132 1831033.622 1254112.883 3835776.576 1940008.31 1953061.783 0 0 0 0 C10051;C17514;C17520 Gossypin;Gossypetin 8-O-glucoside;4-o-Galloylbergenin;11-o-Galloylbergenin M+ACN+H;M+ACN+H;M+ACN+H Multiple NA;NA;NA 522.1287 77.1 4;4;4 522.2031_136.9 211804.182 0 0 0 0 0 0 0 1544604.175 0 0 0 0 0 0 0 0 0 0 0 0 0 0 105339.4784 0 0 0 0 0 2670192.108 0 0 569202.4592 0 0 2874921.401 0 0 0 0 0 0 0 0 0 0 0 0 0 0 546423.4967 236719.6952 0 0 0 0 0 0 0 0 0 0 257262.3989 0 0 0 0 0 2254712.872 0 0 0 0 0 0 0 0 0 199072.333 123915.8325 0 0 0 0 0 0 343906.1095 504763.6192 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 367600.2491 0 0 0 0 345379.2272 7506534.038 0 0 423027.8457 545703.8638 0 0 0 447116.6418 860832.9432 0 0 0 0 0 0 407181.4345 0 878862.4012 557015.0364 0 0 0 0 0 0 0 364355.4535 0 590547.7589 0 0 0 0 0 608068.9374 0 0 0 0 0 0 0 47850.34301 0 0 0 1404307.827 5224530.72 0 0 0 0 1342038.104 0 1995040.317 0 0 0 0 0 0 0 0 0 345885.5215 0 0 0 0 0 0 0 0 0 16737.47932 0 0 0 0 0 0 C00492;C00713;C00883;C01835;C02160;C03367;C03661;C03848;C05404;C06219;C07031;C08239;C08243;C08251 Raffinose;Melitose;Melitriose;Gossypose;6G-alpha-D-galactosylsucrose;Panose;Galactomannan;Galactomannoglycan;Maltotriose;Amylotriose;Isomaltotriose;6-alpha-Maltosylglucose;1F-beta-D-Fructosylsucrose;beta-D-Fructofuranosyl-(2-1)-beta-D-fructofuranosyl alpha-D-glucopyranoside;6F-alpha-D-Galactosylsucrose;Planteose;D-Gal alpha 1-6D-Gal alpha 1-6D-Glucose;D-Gal-alpha1-6D-Gal-alpha1-6D-Glucose;Manninotriose;Cellotriose;N-Acetyl-O-demethylpuromycin;Gentianose;beta-D-Fructofuranosyl O-beta-D-glucopyranosyl-(1-6)-alpha-D-glucopyranoside;Melezitose;Umbelliferose;beta-D-Fructofuranosyl 2-O-alpha-D-galactopyranosyl-beta-D-glucopyranoside M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+Na;M+NH4;M+NH4;M+NH4 Multiple InChIKey=MUPFEKGTMRGPLJ-BQCSWRFHSA-N;InChIKey=OWEGMIWEEQEYGQ-UHFFFAOYNA-N;NA;InChIKey=FYGDTMLNYKFZSV-DZOUCCHMSA-N;NA;NA;InChIKey=VAWYEUIPHLMNNF-OESPXIITSA-N;NA;InChIKey=FBJQEBRMDXPWNX-CUMHXEBLNA-N;NA;NA;InChIKey=MUPFEKGTMRGPLJ-UHFFFAOYNA-N;InChIKey=QWIZNVHXZXRPDR-WSCXOGSTSA-N;InChIKey=LNRUEZIDUKQGRH-UHFFFAOYNA-N 522.2031 136.9 4;4;4;4;4;4;4;4;4;4;4;4;4;4 522.2818_34.5 0 0 0 0 0 0 538514.3181 1050432.441 1304928.905 0 0 0 0 0 739931.1798 0 0 511117.3602 0 988553.202 0 0 222656.2763 0 0 0 0 0 0 0 950946.9171 1166006.143 718726.5147 1353846.175 0 0 1346634.793 839619.3192 0 0 0 2063050.292 0 1076915.927 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 627059.8871 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 495180.1391 0 0 1091250.399 1773766.687 0 0 0 0 0 0 451559.7699 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 739979.3677 592685.7119 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 618262.242 0 0 0 0 0 0 0 0 0 0 0 0 0 1072128.69 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C01555;C08182;C10357 Apramycin;Prednisolone tebutate;Prednisolone butyl acetete;Parsonsine M+H-H2O;M+ACN+Na;M+2ACN+H Multiple NA;NA;NA 522.2818 34.5 4;4;4 522.3461_41 12567767.07 19578226 16102798.94 29551761.58 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15765040.74 16514991.89 0 16870385.45 18471700.53 22123261.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20434130.98 16444024.8 12364007.28 12804435.58 16488919.34 16951483.21 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25530297.04 26486074.87 0 22789571.75 24870317.58 25717568.74 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4505250.977 5250679.564 5596462.735 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17354083.4 19758380.74 15568147.27 21196515.24 C15683 Mycinamicin VII M+H Unique NA 522.3461 41 2 522.3568_34.5 931387367.9 1119993102 1109851813 1107397548 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22199252.79 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1112215721 1102850346 1203642842 1173848993 1445360544 1392094208 35744290.84 38123742.06 36822266.06 0 0 37952287.48 0 36732922.99 0 0 48765900.35 36579754.3 0 0 0 38172741.13 36208117.26 0 36538624.09 0 35886514.56 35961331.85 36628655.48 36679933.52 0 0 0 35930618.14 0 0 36340818.48 0 36391519.1 0 0 36506225.49 0 0 0 37612921.48 0 0 1322931011 1312544832 1150043769 1156776258 1321829968 1255195507 9592782.531 10113520.29 0 0 0 0 0 0 13172561.4 0 0 0 0 11888906.15 0 0 13764560.89 14452209.43 12071130.98 0 9717815.733 10244198.11 0 11143319.37 0 0 0 15921584.99 0 11486912.57 0 11732055.41 0 0 0 0 0 0 13346883.09 11320933.47 10174480.11 0 1221976687 1215989473 1156866933 1115717674 1130187480 1225211885 4561275.835 4619720.592 7078781.658 5331909.556 10879265.79 0 0 0 35631008.97 42513082.03 0 0 5773333.244 7028569.195 0 0 0 0 6522267.066 4126387.534 4018645.285 5421530.394 0 8219662.428 6496582.566 0 8672829.857 0 6785544.173 0 4659721.152 0 0 6286007.967 0 6095503.93 0 0 0 1185077632 1246071024 1138645177 1329993959 C09082 Borreverine M+ACN+H Unique NA 522.3568 34.5 4 522.3745_26.6 0 0 0 0 0 0 13639511.23 19562944.87 22502977.51 13860936.76 22023951.43 24238126.98 36133548.71 15688791.32 20010047.36 14272219.11 13926519.4 17983623.06 24417295.91 19130553.44 19563328.75 18942815.63 2800947.93 25333273.25 0 0 20500923.5 25809449.21 9579717.819 28141625.93 27498513 17642546.32 3903820.202 17719822.27 14993924.57 32411084.25 18949851.86 10840815.41 13949522.51 23972829.1 20956960.99 15256179.65 20613150.59 16526241.63 0 0 0 0 0 0 0 0 0 0 24707921.86 16146816.71 309610.1556 21553429.16 18688833.45 16085038 15500434.4 18024950.9 20414331.29 5234242.363 16271450.46 19005942.13 15544090.99 16312671.76 15707184.97 11472317.93 36978935.91 26537778.28 0 0 18527973.66 29541094.14 24275877.81 15627404.47 24232645.19 13942434.4 24852378.31 13802404.37 30249738.1 17756532.07 25268524.13 13730584.46 20635095.43 17997081.7 21709011.83 20321092.21 17666067.12 15957388.65 0 0 0 0 0 0 0 0 0 0 18384539.09 21254675.98 9235389.924 10977253.76 24925438.13 32805787.52 44881644.25 21948123.28 15983130.23 16236273.89 18297949.82 27687046.46 18153769.82 20028060.78 21170854.59 26746654.71 22633509.89 19231571.94 0 0 15404908.38 19178918.79 10663125.25 10762655.95 16274794.36 18225350.81 23848490.63 16526885.47 10899387.3 17455635.99 31280053.11 32580666.32 10974923.69 10938990.42 18189587.38 19721401.57 18599077.36 23604186.5 0 0 0 0 0 0 0 0 0 0 16704733.01 17177002.1 15092096.77 15861538.79 15652879.15 9044125.973 18039347.02 31327931.88 21654034.73 14019427.7 21933028.05 19079037 0 9520371.34 17106210.33 25102418.57 31225198.73 0 0 16148624.59 18874606 34084777.79 18184171.6 17299297.42 19912128.88 19289650.54 20191028.4 44557330.3 14456882.11 20268468.53 19802705.25 27839815.31 17776455.78 15540713.34 8655586.971 0 0 0 0 0 0 - - - - - 522.3745 26.6 4 522.3875_26.2 0 0 0 0 0 0 1633136.641 2756683.338 0 0 0 3851091.942 0 4824275.918 3442796.184 0 3069294.071 3137539.765 5862940.991 0 0 0 0 4032245.999 0 0 2151211.255 7090705.62 2486519.555 0 3581691.79 1991644.923 0 3195103.317 3420662.982 0 3542835.018 1235685.648 0 0 0 2086369.318 3336102.827 3176323.441 0 0 0 0 0 0 0 0 0 0 5254801.664 2596273.05 0 2436634.079 0 2827429.249 0 2803121.787 4590532.279 0 0 0 0 1724242.023 2922195.893 0 7500151.446 0 0 0 2375124.667 0 4527537.66 2418826.199 0 1913300.651 3115256.592 0 3996189.358 2607229.133 3976210.846 0 0 0 2560325.486 0 0 3115738.642 0 0 0 0 0 0 0 0 0 0 3242764.563 5235835.505 2035807.087 1509233.352 0 7317605.591 7055958.571 3052747.874 0 0 4063403.795 0 0 2950309.665 2191500.525 4210816.393 2931597.397 0 0 0 2631219.552 3533825.196 0 2655099.86 0 3115461.262 0 2546267.928 0 2501334.841 5092250.113 5600087.475 2422169.089 2953423.54 2495392.208 0 4055064.917 3778349.973 0 0 0 0 0 0 0 0 0 0 3307883.085 2683382.427 2511803.228 2158699.085 4376219.269 1580421.807 0 0 0 2207857.531 0 2723276.569 0 2884300.809 5523885.257 3480822.026 6071838.716 0 0 4089565.064 3587147.579 6210586.109 3235290.128 0 3465884.804 0 3388216.052 5632880.049 2536337.466 0 3766465.689 5732734.893 0 2544062.245 1346133.218 0 0 0 0 0 0 C08980;C17421 Soyasapogenol B;24-Hydroxysophoradiol;Soyasapogenol F;Soyasapogenol B1 M+ACN+Na;M+ACN+Na Multiple InChIKey=YOQAQNKGFOLRGT-UHFFFAOYNA-N;InChIKey=FAQHDLWADGCEMS-PLKKNJIASA-N 522.3875 26.2 4;4 522.5992_52.5 4158681.408 9095846.991 7096061.947 7659190.968 1690040.042 2287489.806 2302992.764 2357898.921 1300218.22 1630693.642 1624528.866 2062657.158 1813455.677 1011555.339 2205501.583 1594698.148 1989079.59 2310364.193 1709442.826 1437135.386 1667350.913 1677255.271 2471149.648 1806936.484 1552996.564 2094458.098 1442390.714 1520117.265 1730385.627 1896859.711 1258697.932 1791529.374 1582824.063 1502738.695 1843333.205 1113447.261 1194075.399 1924923.174 2104255.463 2206368.678 1943665.172 1696068.598 1467726.206 1623268.964 2400268.473 2006392.279 6754721.452 10089777.7 11467841.24 10416737.09 6411890.563 6021470.765 3593487.925 2273794.481 1949749.262 2577304.494 3970873.414 2591525.475 1925108.197 0 2741740.671 3249231.551 2000193.07 3356476.794 1406840.912 1998245.127 3925316.734 3324920.895 990573.3783 3007421.691 1936273.189 1728073.294 2691767.26 3181708.477 1188321.375 1203639.721 2073200.016 2400158.059 649628.4159 1834122.094 1090134.338 2559530.312 0 1057210.652 2043630.01 637135.8586 1853728.778 1712015.266 1306906.362 1297163.013 4442781.39 2026030.807 2866603.978 2209493.739 6126236.086 5977852.029 11472624.29 10600635.55 6197810.156 6058018.583 3243596.665 3254357.293 1439571.153 2015937.015 1844983.501 5445527.732 1491583.687 1764301.403 1589823.473 5532717.139 3027259.833 1917925.847 1521891.925 774806.2326 1961316.711 1903168.373 1688242.682 2162676.495 1553948.807 1712350.365 3125690.617 3249985.324 1196259.139 1788783.847 2639696.736 1518073.778 2212220.888 1804907.968 1046372.175 1668510.584 1259718.879 1717197.296 1366938.094 864329.5745 923452.7963 2011423.245 1312652.397 1194519.539 1397341.469 1503863.253 2059319.197 2179552.307 7899714.791 6486883.505 10140392.36 9487983.942 5580006.823 7705540.224 2426485.163 2892476.935 1060976.534 3307179.776 2933369.94 2854046.788 1368566.554 1701825.156 1259781.055 1373555.197 2921518.757 1552267.61 3422507.146 1808737.135 312813.8728 955533.377 1408661.09 1628533.291 1557159.788 3625346.97 3225744.204 1693524.316 1474955.892 957690.6381 2248418.233 1165973.543 1888244.549 4365431.112 1367262.023 1878510.308 5198295.571 1133153.405 785610.9086 783843.6501 1490773.797 1142616.34 762635.4179 1761677.189 2022032.422 7347803.397 7860422.532 9130661.61 3373676.55 - - - - - 522.5992 52.5 4 522.6898_51 0 4765725.947 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2951842.329 0 0 0 0 0 3648681.109 0 0 0 0 0 0 0 0 0 0 4731708.911 3330375.824 4459139.973 5508772.662 3933775.197 2152747.359 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2287664.339 2633082.39 3299626.448 0 2627754.219 2870487.84 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2849940.849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2190300.946 2357150.716 3106652.195 5079426.438 2761215.39 3426066.066 0 0 0 0 0 0 4609860.5 0 1263679.202 2199881.058 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1207610.903 0 0 0 0 0 0 0 0 3528327.719 3433292.277 4047830.437 0 - - - - - 522.6898 51 4 522.7359_63.5 0 0 2600033.018 0 0 0 2950261.37 815945.1762 1017686.056 1045462.824 1041348.878 1053760.631 918419.024 1067319.351 2521291.907 1273421.978 2451246.857 3451504.768 1133453.122 3179074.996 0 1340833.254 2167926.213 990142.4869 2068964.729 1030880.596 4243395.324 964834.883 1224440.489 0 1088380.701 1076963.251 2361888.783 1250929.575 1155104.77 0 2528811.795 950343.3681 2003763.089 874238.2453 1088415.216 1091138.819 2556554.491 939484.3563 2044764.045 1568179.763 0 0 0 0 0 0 2094807.987 2348357.972 4159531.835 3640322.388 3413533.743 3260949.467 3582151.267 3244017.998 2899879.14 1739124.31 132986.8224 3989242.639 3076937.414 2467287.21 2544707.627 2473852.999 2436651.921 0 3340974.725 2118979.208 1489754.029 1829048.739 2187231.672 24881.29735 4124913.887 2660610.277 1211499.988 759171.8799 2265489.933 165015.5445 3087533.598 2401238.511 2519564.573 0 1846133.381 2138154.296 2647745.787 713116.1854 3156890.25 2354640.463 885151.5597 579327.7815 758585.9542 0 0 0 0 0 2149440.513 2716220.954 446119.6034 2550282.563 3524529.014 4042019.957 1646540.433 503611.2761 353910.0254 431710.7108 2802409.824 2140812.551 444257.3236 1027925.709 2532620.43 1347599.772 3167782.157 1769293.326 2526151.557 4587185.894 1970217.217 1729732.002 1055374.134 2557051.975 1399261.564 3148497.056 2278350.242 3220151.939 259497.8478 620961.0097 423853.3633 2084243.937 1429104.66 2897371.486 333756.5653 2234745.483 1054572.906 2234247.591 405697.0677 1478761.828 1835067.047 1936409.007 0 0 0 0 0 8542629.751 2314606.023 1984905.045 1263316.292 2963872.516 2236398.944 2906220.38 752317.0264 737296.9352 0 0 1742909.641 2521524.499 701603.5883 795091.9078 0 0 0 2211242.727 1717819.043 1966983.804 2018008.766 717700.094 799090.6815 1542462.577 2483978.911 657431.8205 591265.1404 1510592.025 1104234.629 1653345.197 1362963.837 927555.1801 487487.9159 1301034.213 766612.9903 2554089.351 1313878.276 2427041.291 2712510.185 0 0 0 1380529.144 - - - - - 522.7359 63.5 4 522.8258_55 1744411.212 0 0 0 1103808.214 1823323.925 0 0 0 0 0 0 0 0 0 0 1622247.146 0 0 1783549.234 0 0 332489.156 0 663644.039 533379.6163 0 0 0 0 0 0 0 0 0 0 0 1344599.348 0 1800370.045 0 1563285.494 0 0 572695.7513 759814.0764 0 0 0 0 943561.4861 2893296.476 1171747.997 553862.206 778744.7066 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 614925.8355 0 753987.9615 554617.9036 0 0 0 0 0 0 1321191.021 0 0 0 0 0 0 0 0 1090283.336 0 0 1071034.209 868355.8072 1233599.958 1768303.432 0 0 1418398.196 1370977.723 825332.7192 864012.7564 0 0 0 652169.5215 0 0 0 0 0 0 0 0 0 0 0 0 1084055.255 0 687060.6611 634908.7726 0 0 0 1181842.4 0 1016347.677 0 0 0 0 0 0 0 925617.6454 0 0 0 0 873823.631 825396.6797 1306642.607 624415.3758 0 0 0 0 567520.3976 559974.8616 1625132.391 0 1107443.644 0 0 0 0 0 0 0 0 0 2265615.087 1372568.033 756136.0744 0 0 570044.029 418860.9555 0 0 0 581348.5013 0 0 0 2643265.18 0 0 0 0 0 0 0 0 730611.5995 830358.4349 0 0 0 715289.0107 - - - - - 522.8258 55 4 522.8449_65.3 0 0 0 0 1750607.909 0 0 0 0 0 0 0 0 0 0 0 526220.7206 0 0 0 0 1543526.728 2139284.851 0 2671806.574 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1115813.495 0 0 0 2749351.435 0 0 0 0 0 0 1275844.634 0 0 0 2420827.112 0 0 0 0 0 0 0 0 0 0 0 0 0 754314.091 0 2061640.245 1632736.956 2666435.755 0 0 0 0 0 740790.2109 0 0 0 0 0 0 0 1988117.466 0 0 0 1796097.882 2951423.118 0 0 0 0 0 0 689595.7017 1241957.853 0 0 0 1216739.78 0 0 596643.9627 0 0 222882.3574 0 0 0 0 0 0 911685.7715 0 1653919.565 1551622.772 0 0 0 814113.219 0 1881456.392 0 0 0 1032496.626 0 0 0 804052.9831 0 0 0 0 2947183.986 0 0 0 0 0 0 0 1146971.944 1117275.384 815788.3696 0 833377.5383 0 0 0 0 0 0 0 0 0 970244.2418 1387381.005 534051.6609 0 0 1778966.24 1198025.13 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1127038.664 356710.0052 568159.1173 0 0 - - - - - 522.8449 65.3 4 522.8728_39.8 0 0 0 0 0 0 7564097.343 10635810.06 9331705.523 8277032.438 11668458.81 13819516.99 14687645.99 13140690.89 10724511.12 11386388.98 11329168.68 12300299.33 14822225.39 11081850.65 11629922.88 9081712.918 2549242.217 13947289.64 0 0 7969355.959 20138254.57 8093292.942 24560844.59 15330459.59 9521701.327 3981931.021 14983438.47 9963788.104 28326761.7 9806383.766 6376489.507 6203562.1 9105494.534 10196763.27 9765118.249 9910819.263 8695803.486 0 0 0 0 0 0 0 0 0 0 15689175.56 10628824.88 0 11392566.59 10240804.23 10479401.92 13605672.78 9458926.301 15025658.01 5232875.74 11217409.72 18117740.18 13187061.36 10193367.48 15828503.94 7593490.304 19942702.52 15850460.51 0 0 9526768.799 14458524.7 10137372.8 9216265.746 12183075.3 7498134.734 13915272.33 6353540.322 20878240.33 13275314.01 12159363.52 9221903.886 12173739.02 10633638.71 11222385.38 8816828.012 4495712.784 13248648.71 0 0 0 0 0 0 0 0 0 0 10580129.54 14014532.32 6831627.017 6645570.819 15561372.56 22085044 23644194.64 11066860.8 11342225.9 9877152.808 12166477.95 13914105.09 16040196.86 10449664.6 14430041.35 19884622.37 14365315.63 12745902.95 0 0 10040955.55 12107088.05 15155453.78 9026624.796 8878479.302 9764128.12 13396095.84 8545636.586 10074429.23 10804554.79 16209204.32 17163560.11 7471674.159 7315895.613 10270039.16 8168940.706 10539564.43 11262024.61 0 0 0 0 0 0 0 0 0 1198769.158 12873139.49 8916668.207 7405495.681 7811810.677 11399364.99 6614575.666 18220888.02 23786911.03 16880570.27 7344976.974 13086615.56 10294840.56 0 7070869.943 14328865.88 12291186.47 16047141.77 0 960689.1633 12979822.94 11459381.66 17144888.55 10308641.97 17209357.33 10950995.56 11349704.22 11696628.06 23165324.24 10620742.8 13662271.64 11910273.35 9990791.144 11027576.67 8158156.711 5089060.967 0 0 0 0 0 0 - - - - - 522.8728 39.8 4 522.9178_70.2 0 0 0 0 1186999.587 1330267.906 479035.2547 1332933.305 0 0 810497.5226 579612.6717 0 1059596.757 0 0 678281.8877 860321.2431 0 592158.3461 531970.5049 1184728.672 701994.4116 0 1095017.229 1011564.014 629903.4189 200560.2232 842428.8003 0 823273.9072 666142.9293 756925.1861 1717633.057 828375.6947 0 499613.6535 1043095.711 0 843267.2059 1124528.598 1077488.69 1023263.298 824864.4145 972657.5752 1038958.048 0 0 0 0 2246733.151 0 993109.7379 964041.336 734347.9611 430684.9785 695803.2714 0 0 561406.6843 0 729839.5786 0 0 764487.9011 716426.011 0 670815.5294 460143.3518 641336.8858 733710.2825 0 998147.1947 1170744.062 726468.1945 737095.0562 0 715871.4593 801796.8443 616633.4864 538524.6394 0 0 872965.4267 0 372159.877 817747.551 0 1023677.215 1016703.476 1312011.734 0 2472306.999 1356907.919 0 0 0 0 0 0 1036314.057 865516.7122 0 438719.3606 0 2808860.913 718045.5526 0 0 0 1120358.851 489814.5619 0 1373532.481 0 0 0 602969.5822 734530.9442 702422.5156 933142.4497 1131574.298 932657.8359 0 0 881417.7572 0 1047953.08 0 0 924754.3006 587785.093 0 0 938125.8643 795168.9376 0 0 800921.6536 2418492.055 1037553.231 1360714.631 0 0 0 0 0 0 784457.1868 1218832.394 794635.6288 617938.6632 596214.7424 0 0 0 0 0 0 0 0 0 0 2588403.805 0 740849.9844 0 767791.7698 664631.7127 0 1812432.026 0 634124.1552 577296.5279 875437.6397 0 915465.1858 0 3656029.597 721173.4245 757325.938 0 0 581591.8943 1155105.567 1340652.273 1341948.292 0 0 0 0 C01272;C04477;C04520;C11555 1D-myo-Inositol 1345-tetrakisphosphate;D-myo-Inositol 1345-tetrakisphosphate;Inositol 1345-tetrakisphosphate;1D-myo-Inositol 1346-tetrakisphosphate;D-myo-Inositol 1346-tetrakisphosphate;Inositol 1346-tetrakisphosphate;1D-myo-Inositol 3456-tetrakisphosphate;D-myo-Inositol 3456-tetrakisphosphate;Inositol 3456-tetrakisphosphate;1D-myo-Inositol 1456-tetrakisphosphate;D-myo-Inositol 1456-tetrakisphosphate;Inositol 1456-tetrakisphosphate M+Na;M+Na;M+Na;M+Na Multiple InChIKey=CIPFCGZLFXVXBG-FTSGZOCFSA-N;InChIKey=ZAWIXNGTTZTBKV-JMVOWJSSSA-N;InChIKey=MRVYFOANPDTYBY-UZAAGFTCSA-N;InChIKey=MRVYFOANPDTYBY-YORTWTKJSA-N 522.9178 70.2 4;4;4;4 522.9321_69.3 1654365.894 0 1600058.954 739330.127 1588120.495 1592733.298 1636850.501 1780778.838 1985059.686 3228601.127 4827360.927 2855736.523 1811374.115 2663025.521 1745302.966 3607261.637 1291948.764 1684913.937 3122498.197 2706292.775 3301019.643 2568732.445 1366247.383 2439537.981 1621648.786 1379295.38 1474097.844 3589480.966 2400850.188 2110750.357 2816027.044 2345192.775 1172724.008 1601776.847 2561450.451 2797969.054 2707063.075 2001212.699 2161487.483 1819580.151 1709975.544 1754797.422 2985656.038 2751160.696 1405234.457 1493102.369 1564875.484 733517.8156 0 0 2711532.77 0 1194446.34 1135544.403 2080792.575 2420756.727 2194629.556 2377260.402 1878924.18 3751603.243 2010552.163 1866956.997 2494548.138 5852083.762 2169480.921 1753454.808 2257740.396 2727205.371 2643128.846 2315858.557 1519692.632 2334103.734 1229322.752 1211316.665 2291035.306 3161316.727 2089602.594 2384086.001 1987432.716 1904075.41 2372594.404 2229499.803 2432059.842 2101994.43 1620127.237 2593608.54 1987544.638 2148498.367 2457969.22 2329340.088 1551451.782 2690922.315 1580038.521 1438507.255 0 1240924.648 0 0 0 234588.5592 915724.5153 848925.9633 3002372.77 1415724.606 1642150.391 1854976.853 1838666.132 1928673.177 2752075.745 1531845.119 0 3506511.612 3261009.031 3492946.243 2205457.595 2180742.819 1581115.048 3074227.689 2716156.884 2690614.886 859283.4252 863600.7613 2563814.577 1674460.521 1700761.393 2251386.891 2160019.076 1249303.224 2773551.748 2680809.052 3182912.472 1914935.838 2595869.398 2775926.701 3002665.56 2538301.241 2987630.947 2295732.517 3441351.187 2225177.076 1165752.12 1499895.685 0 0 0 0 0 0 1060579.903 1267332 1850703.852 1373610.628 1734156.652 1976067.361 2645467.493 2432082.15 2281732.873 1635002.361 2699958.477 2766358.25 1692544.382 4306710.949 1964244.962 1900198.695 1816888.155 2151969.381 2399669.685 1157700.559 1168300.287 2573377.745 2255599.148 2924665.788 1357373.07 3233737.424 3368363.583 3021484.473 2512555.097 2383044.545 1384596.77 2831137.653 2933694.955 2200842.187 2903560.503 3704800.177 2364918.111 1580534.335 1514817.499 354354.2867 0 0 127195.6019 - - - - - 522.9321 69.3 4 523.0087_193.5 0 0 0 0 101200.0432 22994.08238 0 0 0 0 0 0 0 0 0 51755.26871 0 0 0 0 0 196777.3292 0 0 238217.7155 244466.0503 0 0 42968.20021 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30529.77735 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58827.61671 0 0 0 0 0 0 0 0 40122.60928 0 0 0 0 0 0 0 0 0 59007.67388 0 0 0 0 0 0 0 0 0 0 59703.75388 0 0 0 0 0 72722.55615 0 335984.4842 0 0 0 106252.9401 0 0 57799.69833 100377.1628 0 0 0 0 0 81313.09441 0 0 0 0 0 0 81117.31681 0 0 0 0 0 0 0 0 89836.92117 0 0 0 0 0 0 0 152326.1784 0 0 0 0 0 0 0 0 0 0 0 0 182005.1251 162283.7379 167579.0728 0 163566.4194 0 141288.5326 0 0 0 0 0 0 169743.0439 0 0 0 0 0 0 C07024;C18454 3-Keto-3-deoxy-ATP;Chlorantraniliprole M+NH4;M+ACN+H Multiple NA;NA 523.0087 193.5 4;4 523.016_190.9 0 0 0 0 9354097.701 9998710.145 0 0 1760447.187 3269936.758 3491352.414 1648994.707 1528757.079 3462141.258 1180831.342 4102201.49 1687235.031 0 1580894.665 1321453.474 3758955.546 7663995.879 3697269.749 1914386.977 11277441.11 12634937.87 1374165.658 3126868.305 3858714.681 0 2249132.811 2500477.628 2730074.603 0 4357969.323 2433239.321 2473238.322 2828727.5 1659610.075 4258508.63 2250200.937 5019818.417 6540956.761 5471609.129 14851262.98 15740237.21 0 0 0 0 3177525.318 3190383.457 0 0 0 0 2189352.345 0 0 0 0 0 6689225.489 0 3578598.75 0 0 3536360.074 1912111.501 2155044.202 2220407.987 2812186.705 2572568.11 2422848.753 3384500.273 5498498.855 2653098.677 1706540.299 2179715.474 2227337.067 2092460.703 2215631.673 5026636.6 4093783.943 3660619.318 2383064.568 2911054.605 2492473.082 4009715.196 9646212.448 3411389.068 5624814.874 16904949.35 18777501.79 5551957.814 5745209.283 0 0 0 0 913155.5351 774131.921 3304186.959 0 2081846.557 2310597.142 1348250.531 1648678.584 5758560.571 4427111.955 3513741.181 1568097.65 9844610.675 5923918.269 1349104.994 2176882.128 1640396.188 6662908.56 6008088.823 4880156.803 781967.1983 652118.9049 5739534.226 2429661.276 3731933.132 7541970.112 3613852.833 6691592.309 8989002.944 5461039.005 12117174.56 2495321.659 4757874.991 1378530.007 10076208.74 3781006.872 3595814.694 5241051.15 10468319.2 10626750.28 15372394.63 13288528.62 0 0 0 0 0 0 0 0 4710644.65 0 241527.6078 343765.2842 6840224.185 7262663.648 4890629.426 4050730.555 1305499.043 3171650.086 9574478.104 8910364.64 5737173.28 5378938.244 3382792.984 6988336.179 4551920.35 0 0 7627395.699 8416583.889 7250251.273 1338239.439 7184862.396 10739925.53 9713012.85 9780943.531 4688470.484 8793848.85 11213497.25 10405539.8 6673639.339 4872656.528 9079468.964 8374171.954 9290852.933 9422071.263 0 0 0 30840.13023 C07024 3-Keto-3-deoxy-ATP M+NH4 Unique NA 523.016 190.9 4 523.0225_61.3 9662625.356 6655182.055 10922232.8 10709902.4 15118022.73 12263521.29 8163019.565 8181515.159 9185583.239 9965353.107 10303313.46 8539527.611 7540821.902 8858150.362 7069177.556 8963087.95 8313183.497 7636612.218 8456131.615 9045394.494 12028976.05 11626166.85 13270941.59 10648290.29 11526243.14 12950303.87 7336844.202 10425887.45 8886278.841 10340218.21 8192303.482 10159177.25 6499541.995 5126938.114 10325335.51 7286185.72 7329296.74 9487914.389 8983836.338 9534613.04 9695180.722 10463909.32 9526160.336 9077408.227 12791371.39 12855808.86 11695461.14 14245168.65 6718364.079 5902686.623 14388767.55 16862328.97 11704360.69 11734604.55 8537557.369 10144883.46 9780004.669 10058988.6 9095154.009 8841656.887 10063721.35 8502783.905 9768506.189 6768986.476 11067327.43 10216699.18 8764774.242 12321860.32 9302472.393 9198491.365 8733866.001 7848912.784 9672147.664 11310594.7 8034374.575 9884178.082 7096076.183 8134920.159 7204433.867 7252914.055 7930979.862 8791052.5 7843136.857 8150459.917 7893501.46 6933234.948 7967946.035 6364152.573 10794965.84 9965174.497 9477038.748 9471775.847 11685695.78 11368562.68 14812431.27 15584757.69 8906640.748 6808600.477 15957006.98 15807871.59 10301009.72 10494759.3 8413495.764 7443685.961 6943314.01 8774031.677 8714702.899 8209685.186 7077971.526 4959859.026 3571001.892 10556447.1 8988628.758 8919910.879 8355861.336 10134411.61 7909590.553 10356445.04 9491191.077 9536556.972 9485697.538 10092153.43 9544857.965 7445313.152 9461004.168 9509840.078 9759254.169 9115652.661 8891621.004 9222441.029 10406866.89 8917224.794 8505220.191 7949386.413 9399260.653 10007098.59 9257888.075 9911994.197 10937741.37 10213890.09 11134508.61 10898832.13 15602667.22 17035497.06 8758601.521 5716662.021 16625598.25 14217006.74 8064790.478 7855106.08 8219139.99 6820153.987 9369674.411 8006253.257 9997499.778 9114821.905 8439793.389 13093349.08 9603767.129 8069984.793 8620590.942 10426633.15 8886173.747 9005114.735 7964687.815 9547254.028 8899665.175 8160360.636 7863844.711 8960632.463 10820175.15 10941531.23 9399628.388 10179956.07 11193398.57 10212254.93 11279667.51 9838393.726 7063512.663 10685167.58 11086108.99 8829863.776 8755283.058 10226612.23 8136336.109 9602310.274 9695393.264 15395698.17 14640702.41 6667381.773 8304099.978 C10226;C13072;C18660 Fucofuroeckol B;Sodium picosulfate;Heptenophos M+2Na-H;M+ACN+H;2M+Na Multiple NA;NA;InChIKey=GBAWQJNHVWMTLU-UHFFFAOYNA-N 523.0225 61.3 4;4;4 523.0993_61.1 0 0 0 0 598425.5522 742628.9352 0 0 0 0 201592.7812 0 0 0 467659.323 0 441073.56 0 421848.186 29155.66502 0 869285.568 959906.7652 0 943777.2493 458399.7368 0 0 597752.3367 0 647891.6444 0 423056.1754 161226.3428 1745283.477 0 0 0 1743550.543 0 0 555591.6567 0 445373.2427 2865161.139 1660507.31 0 0 0 0 0 0 524823.4822 0 0 0 796391.3812 655267.5252 0 3395108.217 0 0 400111.5578 0 0 0 1316710.732 0 0 0 0 216813.5742 416520.7176 427987.7268 0 0 1240210.647 407413.2182 0 0 0 2610804.66 395876.9136 0 282424.3431 0 0 235194.4202 0 518550.8591 156541.5568 379051.9812 810450.9636 1048985.265 51603.31676 0 0 0 0 0 0 648271.5045 0 0 193754.3099 308433.5699 0 0 0 0 548941.8623 0 883959.9958 0 0 338720.7151 0 0 369838.9917 0 1102699.33 478438.1825 374231.8077 506193.3722 0 461696.3947 808551.2833 643146.6904 0 0 555552.1874 695323.2762 0 0 427013.2891 914678.098 1306059.588 526979.6025 0 1059551.162 848681.4279 591651.2948 0 0 0 0 0 0 262274.5992 281632.2256 856745.624 0 427262.2996 0 652075.5672 476626.3947 420794.393 0 2828220.46 543863.9967 418641.2782 684173.3599 0 0 0 707851.9143 3214992.254 314324.2369 203958.9808 773543.3208 870679.7929 463503.2114 1160709.263 1820334.129 590920.2861 784995.1573 1009420.699 0 669769.1247 894319.8173 0 336296.3394 741835.1095 291023.1339 912646.1234 1024414.3 541555.1921 0 0 0 0 - - - - - 523.0993 61.1 4 523.2144_86.9 709933.801 0 0 0 3019922.466 3155862.502 0 303446.0705 844138.9696 881834.9587 946210.2002 1167841.96 1179638.274 821293.4473 0 1494594.128 623648.1635 0 309880.6617 735923.5581 883794.7699 1548248.542 1572368.832 930479.5991 2205645.265 2006677.554 676068.3996 757317.2908 1442970.752 0 919876.8739 517024.1166 936412.7154 1052212.314 879677.6999 0 1895291.721 2184271.173 364385.2266 1269473.778 1495368.468 2155609.588 933319.8065 1217838.881 1982723.55 1613853.51 0 0 0 0 898668.8871 858183.3408 618432.1649 518293.541 0 0 549639.8205 0 0 1404005.386 0 0 2490727.886 375056.7471 1168540.717 0 0 1162706.995 0 612367.0835 0 0 800936.3989 449126.3948 597885.1544 1650618.675 0 387902.3882 338671.4642 699317.6546 0 0 1439187.022 1356124.442 511417.5456 4012092.19 358708.3277 0 1179160.104 1179220.836 0 1498069.095 2341162.262 1934735.291 0 979741.1993 0 0 585731.5592 0 309761.7093 464729.0002 452263.5725 0 1472812.002 369160.9818 643239.6657 0 384904.6653 0 1538368.905 417077.9514 1601421.851 1103169.602 470315.683 0 503344.2172 0 719655.5218 633580.4843 381958.8105 297333.0413 1600825.093 526806.6424 2327139.999 1222612.614 834101.9604 1470834.021 3016990.909 2412809.508 1419742.818 961996.1693 1419580.137 341612.762 3886038.404 471727.4095 937052.0179 1546570.606 1450195.44 1053149.903 1441502.568 1184357.954 0 0 0 0 0 0 85834.75137 77221.42367 0 0 94250.31471 0 787789.0714 865864.294 0 0 150323.1026 1216729.234 1023803.51 2769487.289 1096090.216 2343207.9 0 1013307.282 539986.3439 105150.3503 162517.1916 830864.9082 1296083.64 1680670.009 0 1352371.975 2648941.173 2479438.415 1751019.851 1085043.313 2536182.988 1206890.994 2726776.319 1549105.506 1010961.091 521539.0685 2013754.247 722096.9638 746719.393 0 0 0 0 C08769 Isobrucein A M+H Unique NA 523.2144 86.9 2 523.3502_38.1 0 3862195.252 4474730.472 6827455.367 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3146756.334 5208169.802 4092399.654 3170537.79 4290135.365 5483197.587 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4087514.082 5971289.003 3308556.983 4127833.343 0 3927136.666 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5854022.099 2350212.95 4236493.159 0 0 2712305.911 0 0 2448323.324 0 0 0 0 0 0 0 0 0 0 0 2049102.276 1113852.008 1412139.766 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4028956.21 3163566.301 3080552.813 5905733.427 C04100;C08804 1-Linoleoylglycerophosphocholine;1-Linoleoyl-sn-glycero-3-phosphocholine;Cucurbitacin P M_[+3];M_[+3] Multiple NA;NA 523.3502 38.1 2;2 523.3633_30.8 283543988.5 340578474.3 349498053.8 355128423.4 0 0 1888162.417 3418357.415 5212151.269 3988130.452 4864794.186 5490640.272 7427140.678 3686212.738 4491148.378 3408153.126 2990023.782 4001072.646 5366938.931 4602668.966 4239554.603 4606722.401 1904465.434 9228097.953 0 0 5060153.926 9259473.702 3596614.971 61644061.58 4892904.723 6364450.041 4459277.001 5642388.505 5767774.289 62954637.86 5141772.977 3196756.469 3461290.423 6121465.676 4390247.071 4177925.107 3122306.599 4433316.872 0 0 351822528.9 347366747.2 371814923.2 336995043.9 412896738.2 397027789.4 0 0 13475666.67 10409847.84 10428096.16 13425035.03 12433966.86 11562084.13 12101544.27 12729344.54 16833494.21 9468421.564 11668861.16 15558875.32 13654637.51 11539128.36 14078044.34 11145286.55 19382318.92 14557764.94 6927739.312 6542743.245 13232213.92 15494881.11 15134977.04 11813604.38 12855339.1 9580212.677 11558130.29 12512278.13 14901120.91 11717457.18 14015065.2 10206101.22 12298955.09 12256340.65 12407292.36 10961703.74 12153984.28 14162488.13 6498703.228 6470990.907 375360017.7 371867010.3 331418851.2 346555054.1 394529267.3 379831205.6 1992908.119 0 8171360.774 11818915.35 6441195.852 8069589.608 12641716.65 16740973.44 19308380.75 9686509.64 9308656.636 8821946.785 11780874.46 14202353.9 14806176.11 11994647.86 14599104.62 19369024.99 10114555.03 11159601.03 0 0 9473130.43 9548209.977 8175866.34 5456646.134 8621304.77 9140513.808 10927136.06 8814494.664 8730468.718 8815412.5 12833939 15735193.65 8464232.62 9418227.869 7546700.747 9831060.376 0 11368934.36 0 0 360164386.3 362680150.1 321683790.6 306238170.3 314309212.8 329778739.9 0 0 2413365.729 0 1159564.602 0 1305653.364 0 66502727.79 73919295.81 5278203.505 0 4806890.796 1537643.359 4258069.535 24399331.92 28136306.38 1788124.092 5838327.624 0 0 2861120.441 1095388.014 4432513.833 1702257.605 2218155.948 5019326.993 3119006.482 2942948.67 10095135.99 1820441.512 1202242.746 2052813.385 1415237.824 2212043.515 0 0 0 0 330343428.6 340282499 315562382.9 363031199 C03916 1-Oleoylglycerophosphocholine;1-Oleoyl-sn-glycero-3-phosphocholine M+H Unique NA 523.3633 30.8 2 523.3788_28 0 1783341.929 25180344.62 18286616.77 0 0 0 0 0 1319735.981 1317402.144 1878538.231 2119505.351 0 0 1303024.276 1532610.226 0 0 0 1669595.704 0 0 1130544.761 0 0 0 0 0 0 1710194.782 0 0 0 0 0 0 1270460.346 1144024.717 0 0 1305797.614 0 0 0 0 9677931.761 0 0 0 14221796.52 17652495 0 0 2386215.096 0 0 0 1945323.352 723929.555 0 462159.6864 0 0 965522.2636 0 0 0 0 357215.565 3317777.332 0 0 0 980933.707 0 0 0 0 0 0 0 1715358.517 3507791.124 2682514.184 0 0 0 0 0 1846809.75 0 0 0 12923056.07 0 0 0 14264233.82 18870385.59 0 0 0 0 0 0 0 0 2937196.923 0 0 0 0 0 0 0 2015966.847 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1792000.521 0 482450.8203 0 667681.2482 0 0 303359.7889 0 0 10720089.96 8365261.951 0 0 9248048.564 10016541 0 0 905399.13 4164511.234 1281743.697 0 1486167.73 0 0 0 0 0 0 0 0 6093604.766 1238493.743 0 1920900.16 0 0 0 0 0 0 0 0 0 0 0 0 1205061.269 235326.1375 0 0 0 0 0 0 11405083.21 16983901.86 0 0 C15379 3beta-Hydroxylanostane-711-dione acetate M+Na Unique NA 523.3788 28 4 523.7064_25.3 0 0 0 957428.1098 0 0 703961.5561 1065053.819 1634554.396 1238977.098 918248.7242 1491137.837 2416540.113 2337280.112 1721342.565 1467908.92 1431004.978 1538948.376 1599166.196 1694054.46 1452938.404 1630756.973 0 1924336.835 0 0 1125954.337 2595767.524 1391915.715 14114915.98 1846799.925 1138833.528 738633.5045 1283286.178 1440674.372 8769665.479 1874733.087 1108848.833 1547492.202 1784020.376 1802994.157 1564132.036 1189026.194 1310358.978 0 0 800825.8561 0 941851.0384 0 0 0 0 0 2655747.387 1932030.984 0 0 2010148.066 1679443.774 4707919.018 2530967.956 2502586.409 2098665.111 1622578.195 5625932.325 1685633.15 654370.0002 3697286.512 0 5869060.24 3536249.269 0 0 1734310.891 3641240.815 2249025.589 0 2405072.167 0 2506079.6 0 2108243.82 1893691.899 3066960.235 432898.9536 2087223.367 1050633.73 2366339.154 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2677700.817 0 0 0 5112199.663 6990706.11 1729037.549 1988159.475 1951290.883 4119852.114 3168142.953 4052022.489 918768.0425 1956844.435 3988477.053 3088176.719 1870604.356 0 0 2813294.323 1659218.991 2389305.163 1505052.838 1319872.912 1294259.529 5003285.891 0 0 0 4919848.958 3703106.702 0 2065650.199 701314.3727 1364802.715 0 1619023.47 0 0 0 0 0 0 0 0 0 0 1592759.204 748911.0347 1094229.24 394383.5508 1522895.536 834533.1437 9233135.134 11060860.68 1937051.943 957326.5412 1726931.752 699242.7552 0 0 0 1931927.627 2163121.962 0 0 866299.9771 448760.4652 3074856.523 2158599.584 1097451.144 2987679.158 1937655.691 1326828.498 3170998.045 2086204.7 1568279.616 1040481.432 1353271.477 1189323.258 1161508.865 482851.5795 0 0 0 0 0 0 - - - - - 523.7064 25.3 4 523.8631_30.5 0 0 0 0 467958.3903 1047263.342 1055232.084 1540340.538 1220507.188 1096739.527 1660789.153 1830614.749 1086032.288 1522428.124 1510353.561 1075652.842 1218906.946 1215734.119 1723208.441 1000076.411 2000991.315 1484163.25 749301.6455 2454257.026 453795.1445 944250.9651 1363007.345 2538007.822 755270.4462 14120226.01 1321394.566 1994792.843 1509676.693 1048812.839 1058929.546 16002698.8 1465572.405 1132238.488 1170022.134 1813352.989 1426208.237 1445199.745 1038753.73 1228117.114 529614.9548 512721.7504 719995.7453 0 864318.4806 0 0 0 0 0 2876550.905 488787.013 375428.5822 2888046.769 0 0 0 965389.9235 5646471.497 960643.1482 1876039.404 3900986.565 3027470.151 2173143.429 2119318.434 2824710.272 6837136.098 3816619.622 0 0 1013484.425 3745810.351 4096425.485 2296538.046 2278431.573 4014281.397 2212982.491 0 2917511.14 673905.608 3188625.609 8283725.488 1639861.816 654074.2937 1690194.56 1731537.408 687709.4666 3326946.282 0 0 0 0 0 0 0 0 0 0 0 2658599.81 0 498780.3045 3085108.456 5432948.274 6579330.997 2757046.77 1718390.068 1273361.481 1969551.544 2645179.853 3070642.138 1084972.08 3962647.033 5677985.677 2313012.271 2036335.422 0 0 1893824.966 3609530.427 1449582.285 485407.1652 2272228.764 0 1846521.934 5064513.989 998682.3536 1156210.035 4167940.472 4438533.249 2098098.408 764616.2786 0 1758631.759 2862095.528 3654034.831 0 6096086.168 0 0 0 0 0 0 0 457858.4924 1770413.076 1159986.44 1111379.449 968423.5229 1505653.51 972962.2389 3467255.792 16340871.26 2013723.244 1071435.974 2209193.175 1878166.7 0 1724017.53 1844567.5 1694203.918 1978475.924 0 0 1548243.757 1482451.356 2044322.833 1447096.968 1728589.339 1935756.465 1675908.649 1703532.474 3098509.94 1171494.075 1753130.088 1388921.005 1777762.088 1651603.694 1063522.422 1022465.439 0 538164.3456 0 0 0 0 - - - - - 523.8631 30.5 4 523.9889_69 0 0 0 1465098.659 346294.0403 306165.3621 0 0 0 0 0 0 234749.4451 0 0 0 0 0 0 0 0 0 1586032.138 0 470461.4315 409893.2812 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238641.9952 308942.6833 0 220847.7292 0 0 564323.251 1082227.761 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248921.6875 1778102.323 2349277.571 662149.1354 491828.946 384464.5205 2533673.026 1336418.624 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 121265.3682 1135629.235 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 577668.3449 0 - - - - - 523.9889 69 4 524.0181_193.1 0 0 0 0 0 0 0 0 0 521914.1443 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486298.6964 0 0 0 0 117669.1043 0 0 0 0 0 125378.6091 0 0 0 0 0 0 223465.617 0 732809.5512 671801.7606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 538342.0534 443784.9541 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216567.8217 186299.5395 0 0 0 0 0 0 0 0 186382.9435 0 0 385193.383 0 0 261669.2504 0 416581.1183 0 0 0 478619.853 0 0 0 0 178525.6963 718835.7097 761726.4819 0 0 0 0 0 0 0 0 191309.5497 0 0 0 350799.3819 166000.6216 134216.9401 0 0 151804.1098 456172.1654 553063.4485 0 0 0 534768.7096 232501.8452 0 0 340638.8327 639456.5829 559066.3621 0 495258.3191 457202.6725 0 753184.0527 337811.7929 436901.5674 687787.5967 418034.2611 0 307321.7673 420474.1943 265190.9334 484696.5728 641430.7695 0 0 0 0 C00459 dTTP;Deoxythymidine triphosphate;Deoxythymidine 5-triphosphate;TTP M+ACN+H Unique InChIKey=NHVNXKFIZYSCEB-XLPZGREQSA-N 524.0181 193.1 4 524.032_33.9 3467851.662 1504275.056 0 1576108.471 0 0 2200843.465 1241596.301 1228896.169 1100388.321 956174.473 2127859.53 1733280.151 1378471.829 1304726.15 866609.251 766411.6712 924412.07 2357421.703 2068136.686 747702.1018 1270740.606 456482.2563 1715861.233 0 0 719071.0393 3089628.209 856298.9813 10057863.71 2525858.419 1011561.847 441789.5183 1251526.561 875034.1338 10673500.76 1328563.834 598452.4107 957835.9361 1204657.779 1635826.141 675414.2277 1098830.915 631808.5822 0 0 1619030.416 1266779.827 813009.5312 0 0 0 0 0 4250808.765 1927613.852 0 1623645.633 1995519.04 1153763.338 0 1191722.332 2746392.878 542032.5738 212842.7044 5734050.666 2668500.183 2155614.503 2332643.41 802269.1363 3264882.226 3147901.097 0 0 1826710.622 2668775.287 1552680.737 1892512.318 3924642.93 7659290.442 2797900.925 0 2278871.948 808783.9762 2489924.644 766936.9378 1423986.198 1882834.682 667212.1228 0 915006.3993 2148099.613 0 0 0 841645.9772 0 0 0 2953727.171 0 0 0 1990751.063 4326221.006 1130589.571 2416701.376 5015755.342 2641783.501 1941917.693 3323368.174 811769.8378 3360101.334 1913446.042 992797.6588 1652833.408 3874018.975 4332227.182 1420172.359 2010637.773 0 0 4298503.386 3741562.561 2558994.622 4796167.373 666631.0361 1646570.739 1767604.38 2046018.956 1581482.749 1109695.878 3262914.431 2652804.64 0 4662634.462 0 1220820.599 0 1521409.401 0 0 0 1238214.149 0 0 1097954.109 931245.8288 1398686.97 0 1632402.574 2314104.059 720756.4582 1008026.406 1528529.383 974856.8974 7470578.03 8245230.65 1009218.407 2083978.088 1094564.067 1569961.353 0 0 11062351.23 874568.4879 1738702.041 0 738188.7808 1581212.596 1847557.843 2108093.933 1246674.03 1487951.68 1323038.793 1465163.899 1159416.549 3413847.713 919857.8294 1976375.043 1093274.119 2267624.796 2469168.383 2071638.798 656932.8861 0 0 1485227.634 897180.702 716730.6825 730765.109 C06149 6-(3-Triphosphoryl-1-methylglyceryl)-7-methyl-78-dihydrobiopterin M+H Unique NA 524.032 33.9 3 524.0492_24.7 0 0 0 0 0 0 0 0 0 1008777.998 0 0 832183.9203 0 0 0 2746570.361 989245.5083 0 0 0 671192.2611 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 794017.7825 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 509550.0315 0 0 0 0 0 0 2662373.955 0 0 0 0 483715.8706 0 0 0 0 0 0 0 4888747.19 0 0 0 0 0 0 0 0 0 0 981673.1298 0 0 1469360.532 0 0 0 0 0 0 0 0 0 0 768985.0486 0 5266382.467 0 0 1818943.665 2196149.111 668681.1998 4386647.122 0 961075.4392 0 0 0 0 0 0 667357.2905 0 0 0 0 0 1649767.279 533166.4953 2985763.434 0 0 0 158777.6469 0 0 0 0 0 690991.1975 0 345226.0641 0 0 0 0 0 0 0 0 0 0 0 0 0 0 926630.3097 0 0 0 802460.4662 0 954477.1267 0 0 0 0 0 0 0 0 0 964708.1225 0 0 0 0 0 836749.2117 0 0 0 692689.0785 0 0 0 0 0 0 0 0 0 0 - - - - - 524.0492 24.7 4 524.1527_38.4 2535794.209 2333306.647 3891392.415 3605827.077 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3207081.614 1790479.971 3497787.019 2156113.2 3310080.509 3551403.934 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1349585.39 0 1595481.422 1685802.099 2037703.554 3603681.471 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3166004.531 3666760.835 2597287.834 3561470.579 3621231.45 2568923.27 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3106073.98 2431536.485 2203586.07 963620.8453 C07610;C08717;C16808;C18523 Silymarin;Silibinin;Silybin;Silychristin;Isosilybin;Metaflumizone M+ACN+H;M+ACN+H;M+ACN+H;M+NH4 Multiple InChIKey=SEBFKMXJBCUCAI-UHFFFAOYNA-N;InChIKey=BMLIIPOXVWESJG-UHFFFAOYNA-N;InChIKey=FDQAOULAVFHKBX-UHFFFAOYNA-N;NA 524.1527 38.4 4;4;4;4 524.2368_105.1 0 0 0 0 0 0 0 0 0 0 0 0 1470013.033 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120944.4046 0 205640.173 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 87798.72349 81735.23333 0 69076.67368 0 0 0 0 0 0 0 0 0 0 0 0 0 167810.1275 0 0 0 586177.8768 0 0 0 0 0 0 0 0 0 0 0 0 0 0 119921.9933 0 0 0 0 172982.0008 0 0 0 0 141421.6689 0 0 0 300720.7908 0 144375.2332 0 0 0 0 0 932031.5776 0 0 0 186141.2335 0 150799.6217 166058.7903 238870.8524 369640.9452 608863.2076 661228.7181 0 0 0 0 0 0 0 0 254732.1106 0 0 0 365973.7872 215622.5115 0 0 0 0 639558.3068 0 0 0 0 0 0 0 0 0 0 107614.1576 0 0 524184.3898 0 120837.8174 0 0 255974.291 0 207775.999 284458.8303 297351.7691 696917.816 792350.8651 604019.295 0 0 0 0 C10604;C19954;C20132 Lythramine;Cytochalasin B;Platensimycin;(-)-Platensimycin M+2Na-H;M+2Na-H;M+2ACN+H Multiple NA;NA;NA 524.2368 105.1 4;4;4 524.2491_99.4 0 0 0 0 2168251.134 2347440.114 106587.7084 311626.0689 636198.7458 1053185.415 1037228.116 355023.2956 0 1586769.537 395040.922 1071365.224 634604.804 254753.3342 545999.1149 543440.7048 1185539.849 1906553.824 1219285.828 670629.4275 3874603.388 2594848.987 488546.3638 1183655.05 1025198.858 837404.0181 760539.3332 860532.1315 855566.9644 702483.3649 1017812.673 801132.2228 976221.2501 1092607.52 560056.9028 919282.3087 786023.6148 1688390.456 1790539.217 1495553.151 3212186.578 3146047.501 0 0 0 0 2087222.534 2014092.191 1606055.952 1740394.204 769148.002 523355.2194 740659.1266 564592.1483 678804.5647 724397.8234 527023.9483 674900.9539 1476074.444 590754.2389 872514.6994 521760.5175 495374.3539 1013599.256 521735.1586 581317.395 657905.0735 896312.1747 1577214.546 1512150.625 776451.7865 1266754.024 742465.43 545602.4748 640432.7779 647447.6371 557542.3687 768588.4428 1104607.43 857791.9759 895679.0331 878349.3295 651047.7722 612746.6579 1008015.305 1644750.753 891785.8154 1169229.44 4799017.048 4391238.139 2140421.183 2210870.34 0 303112.8814 576279.1583 906041.8612 1154650.604 1150050.493 799238.809 387994.0948 521464.2489 802569.5213 577765.7012 743721.0994 1026160.369 0 796340.4393 747529.6847 1732640.686 1108124.534 610137.3143 746130.6999 568403.5938 1276013.994 1054241.632 893623.7795 1041796.31 1064895.32 1002038.68 714447.8777 603349.0276 1118861.888 789984.8845 1256081.477 1349133.229 1015105.081 1601239.628 675762.3485 793848.7287 660580.9313 1695839.408 992749.3433 868947.9448 1240719.885 1633281.633 1863719.918 4680034.304 3584251.348 0 605480.7769 0 0 0 0 530573.7543 297381.2731 1474930.493 0 525563.3281 0 1957311.333 1537952.66 730945.9207 2749160.521 133584.5667 139279.1419 1777422.01 2138797.779 2498181.562 2063686.965 1403175.776 1055535.543 588419.9223 196842.5345 149639.9758 1702065.163 1210515.052 1089372.779 233211.2616 805633.2693 1955229.585 2645649.851 1677489.75 440530.261 2242167.759 1300460.877 1474658.415 874075.1423 852539.565 1851287.31 1510390.897 1562440.635 1576113.848 0 0 0 0 C01593 Limonoate M+NH4 Unique NA 524.2491 99.4 4 524.3696_29.5 1181978985 2034073829 2110143633 2181340579 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34198758.13 0 0 0 0 0 37123144.31 0 0 0 0 0 0 0 0 0 0 2201531775 2221556661 2158032774 1811545019 2565871115 2597755035 28774515.34 27856822.29 34372379.81 29450092.66 29621745.81 30827172.44 33426000.26 30535295.92 29810988.57 30335252.76 42651232.61 27702165.58 30361116.49 35351545.49 31890321.51 28823082.95 30286611.99 29556896.37 35983920.5 31426375.04 27280018.68 27454205.16 30851679.41 31929558.91 32644401.47 29708984.03 30479632.74 29311238.06 32061878.69 30359212.73 33166162.22 30086387.61 32356535.51 30924408.68 30459867.56 29627870.21 30198174.07 29277818.33 31867759.92 31044823.65 25613029.58 25587511.83 2335003015 2308256382 1731379695 2018958295 2410443579 2334340779 11368169.78 10379027.64 16366391.01 18480050.61 15435940.38 13810097.05 18775633.96 23694633.84 24151705.42 16930738.06 15120367.11 15200874.2 16700168.77 18845400.09 17574010.28 17554435.27 16061118.55 18147850.43 19275797.16 16375882.12 10042526.19 10825596.49 15548263.72 18306316.41 20043019.48 15961083.78 15673308.26 17466340.02 20003888.38 14727362.25 15654631.29 15346303.05 19699882.33 20468410.88 15602024.9 18983732.6 17343812.9 16032733.93 20169804.88 19268687.79 0 0 2222069481 2228679889 1949142103 1890720764 2050688677 2187549992 0 0 0 0 5134009.171 0 0 0 17833679.58 29545916.12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388922.2108 0 0 0 0 0 0 0 0 0 0 0 0 2164280526 2159656846 1951867177 1635155574 - - - - - 524.3696 29.5 4 524.5962_56.4 3536550.591 7062587.205 8829232.902 0 0 2667491.031 1396730.508 1473013.46 900856.4393 575681.0383 947355.7382 1082665.905 1090767.792 915889.3635 2076929.241 749820.1404 1508127.735 1667545.765 815135.8745 1660402.036 988947.4469 2070703.431 1389370.168 1406466.517 1231538.443 1990785.121 753426.626 863421.3669 794223.3532 954849.9904 4333415.377 1208711.564 1059427.36 1588090.465 1214994.988 0 0 1129040.306 1324699.564 1616631.412 1392554.797 1492780.999 1579120.303 1276891.191 1008965.304 1931757.907 10762518.88 6998371.511 12199686.99 9434807.534 10646391.35 12283245.66 1859295.013 1529205.661 1841259.758 1777944.672 2110726.953 2419514.04 1455863.6 516252.021 2518642.842 1558091.554 1814440.634 1820669.986 1677742.625 1712749.103 1232512.318 1549630.18 937215.517 1349498.903 1145561.79 1117676.031 1486664.029 1677224.63 1267119.384 1201826.465 1830215.223 754916.7842 947982.0261 1107869.194 1065629.224 1215284.702 0 965508.5008 985258.7855 549402.0525 1219166.254 1273123.791 1113495.02 2622175.998 1574095.695 1200469.585 827198.4192 1157309.404 7570637.858 5960910.538 8875630.104 11921669.41 8041039.508 8472994.652 1749514.529 1789613.761 1039587.602 1249067.008 1023815.969 1132149.089 793193.7235 1768086.493 0 0 2074470.242 1349865.705 1169158.067 702121.5011 1739599.844 1598845.675 1276279.433 1326535.221 1279470.2 1910401.207 1796380.927 1549782.42 837908.116 1498479.061 2093745.393 953932.6361 2238941.328 2005524.358 2303168.937 1176560.743 954769.9723 1781543.138 680231.0267 1841793.1 353852.1218 1318555.499 698597.9616 1122482.682 1068522.753 802444.8667 1376043.373 1193325.887 11252392.73 8220751.233 6815133.295 8397044.633 7364562.781 5662575.356 1448909.868 967517.483 0 1005489.398 1919650.46 1074233.306 1040785.171 803493.8518 0 950289.784 1726186.639 890773.8459 907044.7437 608014.8446 0 0 0 560745.0386 932926.5299 1541893.73 1424483.567 1030637.504 831928.0974 710520.874 1543151.325 571952.9045 0 2542734.848 1179319.169 1824682.085 4224184.193 798593.9148 3045670.927 653068.2755 1402176.016 1027686.955 852839.5306 1011420.839 898261.6977 10626530.98 6147864.208 7493098.685 7821359.009 - - - - - 524.5962 56.4 4 524.6872_54.7 0 1967346.171 3372505.966 3322646.808 0 0 414914.7547 1229692.058 0 0 0 0 0 0 1089408.714 1715926.232 352091.5646 2628628.577 0 1198566.615 191465.6092 3785710.878 1168196.219 0 0 0 1732585.126 0 900547.3569 8033561.935 0 0 1651397.127 1108053.285 2109631.239 5147252.916 0 2102631.966 1249196.272 2627969.061 1613324.114 1253896.973 2303436.065 899786.3661 1113119.624 1791579.887 2289937.022 2453114.124 3676236.666 8207210.413 3249825.896 5151611.055 2714099.831 1325225.597 1810902.73 1598010.229 1202591.3 1165128.079 1658455.531 0 2592484.161 2844364.641 2694764.649 3695265.462 1501848.228 728219.1671 1121412.677 1974855.824 1596531.45 819302.8834 0 831700.0788 1364963.045 1277278.645 1136676.886 0 2534110.776 1625269.486 994740.4758 1989431.751 780731.1981 3486697.178 2068671.797 1274975.061 887463.5839 0 3344063.822 1493550.656 1720952.59 611492.9108 968381.5364 1127220.624 0 1042773.551 3141194.901 10546165.86 4696756.962 4810397.707 4971766.541 6613700.911 1283713.69 2205191.777 659953.2506 830529.43 1323387.34 1628798.127 3829225.491 0 0 461782.4417 2852930.378 2781329.065 1460603.713 2566245.461 1303629.295 1722064.768 2232675.295 1702121.098 1661041.236 0 1116159.687 963751.3572 0 800568.2992 1373544.563 795316.6654 2300900.252 923333.8981 0 1571966.645 1508945.726 856663.8499 1076012.047 0 460792.9393 2364760.172 1385062.116 816511.9432 4527217.163 1527369.609 807315.101 1282409.07 8018434.023 6584753.737 4818063.438 8583924.084 5871842.152 3936822.222 1393106.673 1411907.293 1367135.813 995773.5462 1660456.312 1611812.02 703160.8804 1258124.21 4295230.542 3150728.121 4180239.275 1254622.864 0 6649343.472 0 0 0 414628.3829 2558491.776 1251710.655 1127494.77 0 1353067.827 0 2017901.495 2347913.835 0 603800.9102 1980205.263 0 1084730.082 0 0 0 2902873.907 703017.2151 718631.1418 1341445.409 1521683.544 4309168.976 4095011.525 3939423.397 677334.048 C16216 3-Oxostearoyl-CoA;3-Oxooctadecanoyl-CoA;beta-Ketostearoyl-CoA;3-Ketostearoyl-CoA M+2H Unique InChIKey=LGOGWHDPDVAUNY-LFZQUHGESA-L 524.6872 54.7 4 524.7076_26 1054806.4 0 0 0 0 0 4191893.321 3174937.395 3931400.416 4072245.536 4288974.187 3950106.49 6634925.847 5007534.051 3738306.42 3917604.082 4210709.493 5660316.561 5575700.13 2570602.03 3922593.994 2795370.106 0 5945215.92 0 0 3795865.53 6113042.992 3049881.471 0 5260297.136 2903600.873 0 3429626.47 4686803.829 0 3939147.231 1820482.987 3073231.643 4115262.004 4987097.432 3223875.182 3380167.747 4939977.753 0 0 0 0 0 0 0 0 0 0 5515135.74 3153677.396 0 3168970.138 4709712.868 4335875.131 4191088.047 3709133.537 4714815.918 3380206.435 4197163.302 5653859.192 4766061.782 3125640.703 3842479.437 3191926.343 6716491.108 5148890.021 0 0 3446657.358 4636111.419 4644921.428 2191540.838 4085501.604 1608395.317 4924633.049 2845189.331 5712268.743 3644433.027 4917531.92 3129949.99 4150875.205 3285568.408 2952948.193 4053258.176 2660404.424 3676752.687 0 0 0 0 0 0 0 0 0 0 3611527.3 4522240.453 3206982.787 2415715.323 4629620.239 7294814.83 7268741.981 4520451.519 2158651.699 2726639.002 5232816.231 4445922.405 5560802.397 3277913.319 4268273.504 6151622.937 4023617.589 4339806.266 0 0 1839371.971 3336857.852 3530977.368 4495061.394 3420504.754 4420942.151 5000238.353 1681107.765 3205828.045 3925284.862 4821944.015 4976669.122 3125517.525 6589260.494 3208399.137 4164458.859 3324944.652 4642543.172 0 0 0 0 0 0 0 0 0 0 3884572.848 2252148.571 2263435.1 2787172.138 4174154.107 2594178.995 0 0 5162823.929 3131407.507 4906132.053 4065875.981 0 3475196.617 4146263.582 4885224.255 3644282.03 0 0 3490299.621 3442461.576 6875022.2 3137075.411 4366384.092 4353283.095 5414568.965 4546522.981 7664944.392 4041290.136 5445396.453 6214246.92 5839149.842 3637844.123 3214085.952 1642692.434 0 0 0 0 0 0 - - - - - 524.7076 26 4 524.7936_59.5 1074308.922 3312484.883 4297895.651 4578002.105 548117.33 812008.7646 1156666.773 1222672.59 785479.6209 1022095.353 854532.3407 1124953.164 935782.3507 0 844613.3086 514621.9872 453586.0474 759517.4856 0 0 1038132.185 0 1006567.588 0 0 0 345460.7447 0 0 0 0 620562.2834 610763.9059 0 505580.5296 0 0 850441.5375 493938.6594 269040.1893 621968.0114 0 0 0 0 0 5193007.726 5169819.691 3735661.473 2842229.975 3891728.413 3261755.995 944014.3486 356400.0752 2678150.269 3521073.518 3576655.708 962825.6646 1745362.543 755397.0668 2063504.22 940579.5832 1433486.903 1290314.235 1000196.731 2693848.705 1543188.767 1999649.409 893908.8338 1644302.396 0 1143735.523 874969.754 0 640995.0153 664812.558 310048.24 285481.6121 0 554366.5613 452763.3358 2139454.661 0 929405.0409 0 460559.8966 1001111.876 1235068.787 679219.1604 298227.6157 788260.0858 3104772.625 0 0 2660263.342 4583570.187 1188472.319 634321.7023 3872831.187 4111684.712 599536.7216 1144518.942 0 404928.78 672369.5315 0 0 0 0 0 0 2717232.098 0 0 0 0 0 811172.8176 1422911.404 794141.4282 357034.1766 369494.3837 2444552.754 799960.087 464895.5991 0 1446010.139 0 286118.4772 2245075.206 0 511713.9761 0 0 0 510367.025 923001.7005 0 0 0 0 0 5103893.098 4492342.947 864855.7522 977950.4748 4651650.716 4671810.57 561776.6927 585585.7541 0 529721.6441 870558.8872 588398.3871 0 0 0 0 1090772.304 800773.5004 0 0 0 0 0 0 0 582556.4279 524883.2746 0 0 0 1154603.005 0 0 0 0 1275423.584 0 0 0 0 454652.9749 0 0 0 0 4493485.121 4876700.082 1388998.077 641151.4498 - - - - - 524.7936 59.5 4 524.8266_21.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 713427115.6 0 0 0 0 0 496796482.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 83673116.42 0 0 0 83602667.51 0 0 0 91573683.4 0 83726197.92 0 0 0 83563026.05 83597421.92 83605767.08 87570098.18 0 0 0 87373872.09 83654052.81 0 83675828.63 83646216.04 87459488.48 83570242.74 89690904.61 83622054.43 83787099.79 83579295.44 86053927.8 83757940.93 88059906.66 85970384.04 86291081.57 83734871.08 83644089.53 83764594.57 0 83534589.55 0 0 83599888.92 82602723.45 0 0 0 81357510.76 80657650.27 80667620.21 80671633.27 83345019.92 0 89957330.38 80736844.06 0 0 80645843.8 0 0 91770433.88 0 0 80646082.08 0 80673053.17 0 0 83652165.82 80650651.11 0 0 80528415.89 0 0 0 0 80627335.67 80611724.45 0 86608049.42 83791386.86 80587541.6 0 109322170.8 80646853.34 84567368.63 82276551.76 0 0 0 0 0 0 20021824.12 0 0 20029239.16 21460639.97 20736490.27 0 0 656288007.3 1048821574 0 0 20018854.97 20033691.52 21083636.73 22779157.55 29224234.91 0 0 0 0 20040425.53 0 0 0 20031151.05 0 20024868.11 20028537.98 20763085.85 20035234.11 20045216.98 20531501.06 20031771.97 20026089.5 20034991.07 0 20031529.97 20040793.93 0 0 0 20380418.33 - - - - - 524.8266 21.3 4 524.8567_68.7 0 0 0 0 0 0 0 0 0 0 1287672.221 0 1842155.337 0 0 0 0 0 1106611.173 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268265.3462 693569.478 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 792402.8022 0 0 503375.6419 0 0 0 0 0 0 0 0 1203988.11 587334.403 349377.8253 186300.3452 0 0 0 0 0 0 0 0 0 0 2436212.749 0 0 1356084.32 0 0 1162487.171 0 0 0 0 0 0 0 0 0 0 0 645898.3492 0 529147.8436 0 0 1773215.12 0 0 1745167.128 0 0 0 0 0 0 0 0 0 0 0 0 1434736.22 0 0 0 657955.4393 0 0 975201.1429 0 0 0 0 0 0 0 0 0 0 1557002.492 0 534465.4391 0 0 0 0 0 0 0 0 0 342967.804 339762.701 0 320219.0581 0 0 0 0 0 0 0 0 0 786037.5676 0 0 0 0 0 0 0 0 0 0 0 2550024.864 0 0 0 0 0 1437222.404 0 572629.4252 0 0 0 0 0 0 0 0 0 - - - - - 524.8567 68.7 4 524.8673_69 0 447272.4798 797810.8028 359630.5349 396140.7325 517904.8747 452543.6526 509687.5536 0 0 1434233.18 0 0 0 476423.1471 648053.4269 682791.6694 465880.4629 860975.4913 1167827.596 0 0 0 0 348958.1749 0 1216340.602 0 0 0 0 0 477544.1833 668938.3562 1522078.442 0 0 701202.5993 592922.7188 702022.2999 1342317.01 756089.8689 948581.5467 457768.6093 1435171.722 0 0 0 661146.2908 0 1704939.53 1723066.833 1032193.931 1135167.956 1818559.664 357973.9271 738116.6131 0 0 0 0 1484874.346 1427785.127 0 0 1121798.719 484856.8057 1508948.285 585129.7586 0 751063.2227 0 543107.4146 1091482.951 0 0 518458.2391 334882.4797 0 1395062.366 0 0 0 457662.732 931335.7164 650760.1935 0 393689.6111 832578.6075 0 834230.129 807449.7712 0 866014.7329 1079563.836 1169786.413 1524667.704 328534.0145 0 542519.5623 506976.8462 778162.9522 1626295.191 994077.0165 655321.7719 559624.6807 1306551.835 0 0 0 965591.2019 0 0 1519519.788 0 2344590.646 820467.719 0 0 0 518932.1763 211483.8632 886229.0552 727350.3161 1080754.958 471163.2507 0 600099.0433 470106.1024 638424.5217 1046288.225 277049.3171 722878.5823 0 0 1085055.466 958263.5923 522964.8872 0 851955.1225 714223.4588 495243.4247 591505.5612 475288.766 111339.0097 622680.6074 0 0 430505.788 1054702.463 922299.7637 0 0 0 1033185.45 1582119.181 0 0 514890.3929 431205.3318 751659.3831 341048.6652 0 0 0 727898.523 209200.2943 344228.3619 513476.7836 1683406.37 452448.9431 1367461.532 520633.4115 1413794.595 1212948.548 474721.7378 201015.2749 0 381193.4256 945502.3353 353490.2221 504107.7278 856965.6163 1142453.697 1454933.159 612069.0329 1105787.249 1041204.923 1355103.408 313104.5355 0 - - - - - 524.8673 69 4 524.9294_69.3 549212.8083 0 0 0 88734.59333 453117.3464 334553.2394 331699.3214 730619.7824 1753593.529 1208920.233 1416495.845 116125.0052 996877.2282 464371.004 436111.849 159817.5193 240864.6561 610088.5021 1016309.606 1389522.137 639766.7822 366872.4186 522031.7481 733450.6984 208901.1748 389335.0633 1086728.14 847866.1068 829789.015 750993.5765 781839.9594 265308.4752 263754.3384 895872.0007 969751.5063 1027395.249 483638.034 352916.8564 291644.4609 305831.3769 582175.3775 860655.5663 958178.1539 523801.904 400188.3523 1374178.452 304934.9646 0 0 0 0 286722.5463 389737.2968 656829.5146 754873.5052 528452.2378 538452.7159 554612.6686 1265874.351 519431.3125 685402.4695 608147.2323 422354.5214 695802.4613 634019.6089 725857.5196 1138620.373 523352.6117 940502.5362 515349.1409 476890.2558 427626.5308 472691.8519 604477.77 880323.354 456455.2531 970430.4127 595833.3365 347253.2333 361474.5757 677916.1486 648296.8214 458673.2143 609595.6451 768152.3545 548965.5711 289253.8296 497566.7075 1029586.806 385935.8798 348000.602 403429.9783 402103.1322 0 0 0 0 0 0 233490.1718 157758.8647 708914.7745 190090.1635 304561.096 274457.8852 754403.5294 604847.0767 672583.0764 2247278.701 0 1276578.852 499529.0825 1623740.823 475535.2667 629530.7349 724594.7886 888996.2372 1347245.138 530911.7622 154967.234 242914.9287 888544.5792 325982.9324 334103.1665 1034020.666 569381.9716 423761.7389 522710.5317 545626.3402 831509.7164 393189.7098 244911.3531 384333.3006 886710.8341 332529.914 1782597.106 282480.6489 1516911.697 175056.0615 498398.5647 378415.7573 0 0 0 0 0 582101.4223 244031.4783 370985.4982 572720.1494 314572.3803 645293.2486 487280.4114 557201.9368 378713.3399 554704.996 510844.8151 652405.0937 1255003.526 302546.9274 537548.3508 983410.7231 0 0 652773.5087 461678.1068 201133.9505 153844.5953 338993.3911 413973.0173 896393.8141 492800.7208 1449489.866 868421.7395 539188.0509 695599.2125 435017.8767 648331.827 776127.0328 946993.8341 616317.7502 389585.8061 993953.2213 836479.4867 475754.3466 403648.9486 554912.0182 1627593.993 0 522818.7237 - - - - - 524.9294 69.3 4 525.0111_191.3 0 0 0 0 1231539.674 1052748.256 0 0 0 0 0 0 0 0 0 491719.7844 0 0 0 0 0 0 0 0 1401821.771 1650412.283 0 0 0 0 0 0 0 0 557121.5041 0 0 0 0 0 0 417419.6242 595983.3613 297460.3771 1771525.984 1696449.947 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 596415.6323 0 0 1316928.095 1569673.602 0 0 0 0 0 0 0 0 304093.3703 0 0 0 0 0 862665.7066 0 0 0 1090992.979 606349.0636 0 0 0 771330.9284 762462.7251 719020.2535 0 0 0 0 421616.0014 1196450.173 0 911786.3736 833249.8529 517682.6479 1656948.298 0 782304.3596 0 1241133.126 517049.8209 404459.7447 639495.9165 1558550.796 1416301.992 1983015.771 2130705.723 0 0 0 0 0 0 0 0 220439.0294 0 0 0 876605.3773 1039742.176 0 0 0 312389.7505 1229268.891 890742.3843 614286.3789 0 0 1190533.157 540189.4622 0 0 1118239.409 1188438.863 1093677.317 108814.7595 861093.2541 1830677.146 1488728.729 1312048.039 667267.4908 1372811.121 1954522.565 1807745.915 976821.1424 619181.7477 1498241.991 1090907.862 1668941.093 1695451.638 0 0 0 0 C17127 Prepacifenol epoxide M+2ACN+H Unique NA 525.0111 191.3 4 525.0209_60.2 1693739.958 1294837.251 2257680.486 2079623.721 2735319.879 2513961.767 1003930.862 1185550.014 781114.7686 1101641.697 1149770.295 1360165.257 891536.1115 1920911.059 1121633.791 3244444.658 877297.0563 1121274.091 1056949.917 1004921.306 865653.3462 0 1713990.308 1053632.035 2775169.934 0 1040364.605 1294256.688 920984.521 2912350.254 915944.6108 1286690.309 875167.4403 701092.5933 1027777.737 0 746629.4645 840205.7922 1232977.184 3042560.681 625796.7058 526810.0317 1447983.359 1019493.042 2582371.112 2370568.589 2075152.191 2266517.035 1318357.234 1014029.284 2121474.49 2076074.032 1773703.825 1683288.976 1251458.77 1770019.718 1505268.554 1377021.707 1177764.258 1159466.342 1184396.407 1128531.999 1439638.823 1531437.703 1704958.094 1719793.959 1241347.911 1440329.207 1303140.345 1432933.514 1246316.27 1660284.772 1451441.98 1526223.245 1290231.887 1428162.654 975393.8999 1336562.474 915035.8155 770916.3257 1064829.847 1273795.603 1760678.586 985740.0384 1026730.97 621892.7072 976845.0796 784408.6904 1475371.161 1089086.702 6331598.227 1133122.192 1522016.713 1225054.512 2298965.617 2015644.849 953428.0196 1015322.11 3124972.18 3214745.646 1413463.164 1947585.88 1176196.205 1154853.632 520578.9703 987324.5584 957487.5997 1036220.366 0 0 0 1456414.306 1067426.027 1095444.433 838834.3305 1253461.957 1000876.676 1420748.23 1340895.945 835434.7039 1668728.822 1712765.648 0 2580882.957 3692288.496 1344186.195 1036074.813 534292.1739 153610.8073 916524.8223 1105627.991 1131047.308 1062986.254 1046294.122 1115022.077 954851.4846 1223136.844 1035237.674 1659401.979 0 1345245.067 1716298.91 3138608.564 2944796.648 962242.736 667296.118 3511737.28 3246880.97 1320424.369 1267283.928 2126835.399 801366.9491 1774146.436 1175690.31 626377.5104 541880.9826 0 5458345.478 0 1253486.012 0 1293194.575 0 0 0 1139567.959 791417.3741 1458486.649 1501631.702 955133.367 1096745.491 1300436.898 1112843.059 1537167.923 932266.7252 570061.9992 1191579.592 1806402.971 2184541.375 1297049.527 1412690.549 592105.6498 1258210.006 1337723.953 518637.2053 1276879.747 1303171.544 3272813.343 3590593.779 884239.9289 1396037.078 C00053;C00063;C03568 3-Phosphoadenylyl sulfate;3-Phosphoadenosine 5-phosphosulfate;3-Phospho-5-adenylyl sulfate;PAPS;CTP;Cytidine 5-triphosphate;Cytidine triphosphate;2-Phosphoadenylylsulfate M+NH4;M+ACN+H;M+NH4 Multiple InChIKey=GACDQMDRPRGCTN-KQYNXXCUSA-N;InChIKey=PCDQPRRSZKQHHS-XVFCMESISA-N;NA 525.0209 60.2 4;4;4 525.0404_25.3 0 0 0 0 0 0 0 1000889.136 748562.8135 797976.0769 802238.3051 1501136.863 1139761.668 1357652.394 970105.2557 0 752022.8095 903075.9183 2788551.761 1507626.471 0 0 0 1454764.687 0 0 821873.4636 1203657.303 555766.273 4872074.761 1373120.489 0 0 1121241.126 728388.8925 10735758.6 722866.113 0 609856.0368 0 1101719.099 716081.5071 980126.8415 838563.047 0 0 0 0 0 0 0 0 0 0 2775448.524 197272.1905 0 0 2527213.432 2019153.43 2657746.52 2924824.64 3740250.784 0 0 1392700.367 1041842.964 0 2693251.506 0 4978599.42 828106.3378 0 0 51625.2263 3841855.041 1736921.897 2271312.883 1192058.809 0 1836282.898 1363740.238 3529929.904 1013315.26 913324.5658 2521274.793 1327534.31 0 1452390.686 1996327.56 0 501657.4811 0 0 0 0 0 0 0 0 0 0 2841906.227 2424888.132 0 0 2197854.497 2333790.755 5486105.988 490659.4917 1776323.148 162387.2871 1041944.544 1705136.354 2062908.262 1619243.503 2028152.787 0 2200718.44 554795.0978 0 0 5936593.692 0 0 1528928.986 1015120.882 0 2321185.771 1000185.492 939567.302 1348419.525 1136766.137 1552738.965 961200.2486 1837302.238 1851532.546 1224480.208 1595046.819 260003.7687 0 0 0 0 0 0 0 0 0 0 1666920 713459.2808 861288.255 851106.0162 1126821.108 605973.3145 9258097.142 8492070.116 1259052.688 1017987.557 1369546.873 1074936.385 0 1246959.325 1011743.119 758978.4562 952838.9619 0 0 1401320.453 414375.3705 1967100.745 710055.9381 1024046.906 1200365.416 1142927.239 1061762.214 3426357.309 1484715.985 1270613.791 1571096.211 1779706.345 1044560.799 677574.1852 0 0 0 0 0 0 0 C06773;C19799 11-O-Demethylpradinone II;Bis(1L-myo-inositol)-31-phosphate 1-phosphate M+2Na-H;M+Na Multiple NA;NA 525.0404 25.3 4;4 525.3064_36.8 0 0 0 0 0 0 2950431.22 6666655.328 19274481.32 2718831.847 0 0 2983284.204 0 2754461.353 0 0 3466702.365 0 0 0 0 0 0 0 0 4819168.309 0 0 0 0 4652749.87 8695353.333 6442082.794 0 0 3542406.118 0 0 0 2557046.809 0 0 2906096.95 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4201068.155 0 0 0 0 0 0 8610020.678 0 0 0 0 0 0 0 0 0 0 3402476.999 0 0 0 0 0 0 2372727.227 0 2380690.526 3334930.027 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14481589.61 6592460.628 2391135.605 0 0 0 6387705.694 0 0 0 0 0 0 0 0 0 0 0 0 3544538.565 0 0 0 0 1464771.975 0 0 2021535.385 0 0 0 2649902.029 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2996201.314 0 0 0 0 0 3262571.463 0 0 13807882.22 17559480.54 16169644.71 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 525.3064 36.8 4 525.3698_30.7 335438950.3 584177321 624371166.2 623192608.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 612438812.9 617699210.1 588464523.4 544725963.3 782497594.4 758982213.7 12486578.4 0 14092267.76 13261976.04 13194681.59 13896047.79 13577963.38 12758043.93 13427321.53 13771466.09 16955329.92 12556050.64 13444173.75 15531409.77 14729821.13 13736940.59 12845008.82 12822877.29 14144676.38 13761522.15 0 0 13502812.37 15263359.66 13534889.57 15449085.67 12791375.7 13070276.54 13897830.95 12877446.24 14123567.11 13377661.98 14870845.39 12635132.35 13838396.86 14706834.85 13897579.97 14379012.02 13506406.7 12978537.09 0 0 698120479 676812468.9 506934755.8 597574989.9 705296014.6 672090925.7 0 0 7542585.141 13743224.94 7420788.757 6784309.313 6971738.408 11538128.74 10262836.22 6976213.702 7331538.695 9457369.326 8619489.829 8497623.385 7470477.995 6843426.755 8320999.292 8682318.901 7587693.993 8741820.678 5801508.11 0 9092524.849 7135091.353 7423371.004 8691663.032 6587102.11 7013669.695 7322809.499 6655972.438 7806769.426 6524379.53 6337847.616 8649492.737 6491767.953 0 6832064.868 7388555.909 0 7322433.171 0 0 656234593.3 660457399 581869694.5 529849667.6 568918503.1 601928061.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 596651817.3 634162339.4 559765546 446466728.5 C20025 Gymnodimine;Gymnodimine A;GYM A M+NH4 Unique NA 525.3698 30.7 2 525.9583_71.9 1303282.815 455334.9786 460174.5913 538249.2329 616013.6818 678807.4488 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 496617.504 584166.4696 0 0 0 0 0 0 0 0 0 0 0 0 0 409767.5136 0 0 0 0 752532.1958 482143.5471 420652.476 340793.9421 343198.2199 390130.3802 601457.6858 729865.8551 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 670410.041 695428.0402 412602.2054 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356938.0908 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301372.7181 400883.125 0 1273839.106 C10985;C13072 Deltamethrin;Decamethrin;Sodium picosulfate M+Na;M+2Na-H Multiple InChIKey=OWZREIFADZCYQD-NSHGMRRFSA-N;NA 525.9583 71.9 4;4 526.0437_60.5 1105082.309 1455688.005 0 863476.3146 1750576.625 2287598.926 756491.4178 554680.1174 476455.6241 0 1862371.608 0 0 0 935018.9969 349793.215 1154085.455 1087798.786 555040.9469 336329.0613 1016676.793 693091.3845 3040442.305 984554.8354 2171697.578 2447599.059 1050092.731 0 476148.1891 0 578382.6511 859686.5623 1034791.893 867549.3077 878743.9901 0 0 1067206.894 1105245.412 1350924.817 980777.1802 1282554.514 73621.00821 518570.6811 1826813.845 1776742.811 855584.7863 854629.5267 1317685.957 1458976.955 3436230.016 3887078.382 2110371.651 2187189.932 573321.7372 670807.6875 706365.5752 723964.1484 785121.2319 0 1029195.59 747372.0517 898078.7811 917916.8855 705545.6582 894404.8147 338673.0685 793406.812 508655.6774 633049.8384 865302.2354 1075077.106 2069787.437 1854485.957 585049.179 546977.2894 843975.7244 338569.0408 449973.1661 538891.0957 496725.2139 745419.8551 748705.3956 554870.2489 733833.354 0 489150.2099 759513.0874 1130452.264 833672.7905 1023826.141 803684.0186 2110303.697 1656867.224 3436821.744 4068866.734 1428735.665 1285537.955 2363413.591 2270049.069 1828447.918 1964875.301 1889172.677 775483.7735 548155.0854 1071342.251 531594.0661 771012.8287 0 0 1424239.59 4453036.989 755346.5314 203107.1529 624662.2132 682569.6774 436725.5475 720384.2758 1342273.246 668178.9654 1809421.815 2032670.283 508698.0312 980452.6734 799250.0102 512684.1683 768329.4622 1142454.661 900366.5243 465878.7731 645323.4421 813936.5643 830912.5619 783294.0011 1069834.257 712802.0598 402499.8318 996473.7146 657698.9641 1788987.665 1611011.278 1877013.439 2586714.83 2024753.179 1323492.879 1115479.8 458772.9746 785846.6342 2516659.398 2098203.028 368113.6172 1547951.131 1171473.766 801319.28 716273.0112 888801.0518 0 0 1059913.388 0 918025.7969 379578.7592 0 769125.5591 0 749506.5517 467803.9052 3072851.83 2719190.434 1147487.516 1135974.581 2111102.604 1672089.452 0 797539.7615 1254249.224 1307362.049 1023781.915 1168504.467 819523.2284 0 984396.6463 1334361.839 283907.2773 453712.4113 1998448.801 2185188.786 1224034.389 1457643.116 1807898.942 0 - - - - - 526.0437 60.5 4 526.2924_36.7 9539756.104 7535062.953 11530252.4 11280556.97 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22004998.02 10576775.25 8912387.177 8092038.488 16685603.69 16519890.72 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13680895.57 11148633.15 7966729.022 6746770.16 0 16051907.98 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13290396.51 12648025.84 5911697.268 5633464.745 14854953.51 10822030.45 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13123566.37 15520994.9 7575088.909 13560225.53 C12177 Proansamitocin M+2ACN+H Unique NA 526.2924 36.7 4 526.3253_48.2 0 0 9888125.571 3423880.69 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2302945.847 0 0 0 0 0 2982907.751 0 0 0 0 0 0 0 0 0 0 14048243.9 13650549.93 0 9109043.645 21211462.78 19047263.98 2120715.714 1430492.875 0 1515952.166 1765696.834 2116663.238 3345175.13 0 0 0 0 1716634.305 0 0 3196639.71 0 0 1714501.423 0 0 1412497.44 1432446.618 0 0 2921939.543 2445604.563 0 0 0 0 0 0 1655662.762 0 0 0 0 0 1507436.64 0 0 0 6933786.054 11415464.69 3020967.515 6705816.962 23438459.7 14413788.88 1702150.203 1442704.712 1754326.419 1335962.604 0 4507764.985 2322101.576 3217474.63 0 0 0 1843567.236 0 0 0 1895054.88 1782102.701 0 0 0 1108528.107 1220232.125 0 0 0 0 2194203.375 0 0 0 0 0 0 0 0 1986898.999 2418137.749 0 14480813.38 0 1585874.746 0 9567269.141 7781020.241 1415070.847 1399178.951 4033496.462 9485121.733 2808749.58 1185155.284 1384306.219 5879599.441 0 4892740.144 0 1431395.766 2927084.394 3946617.677 0 1930005.671 0 0 10521555.49 12625099 21573637.03 2121965.45 4121079.816 871462.0907 949739.4879 0 0 0 3045623.95 0 2688380.024 0 0 0 0 0 0 0 5726656.959 0 1239868.877 0 2017751.113 12367824.28 4504760.727 1368056.723 0 C13764 Gallopamil M+ACN+H Unique NA 526.3253 48.2 4 526.3712_27.4 2686246.287 2789568.962 3501811.729 5206618.957 0 0 58681.31256 1277309.053 2164691.709 1327723.459 893274.1783 1576571.856 5521160.576 2188239.123 1539838.442 712661.0205 1917464.395 2596068.545 2672994.143 2094853.012 3206571.015 1474364.914 0 1859667.073 0 0 1551808.584 5263932.553 975141.3469 0 4317661.737 0 0 1873232.13 2829780.954 0 1402604.032 692446.2677 1197569.772 1630508.634 2164329.005 950591.5904 1074967.089 1206420.405 0 0 0 0 5885439.711 4306372.325 0 0 0 0 4613838.098 1073709.624 0 3779497.279 3797009.427 2802395.033 2090885.427 1145982.348 1539665.435 0 3633546.192 2547534.477 1201031.149 2208096.762 1786023.389 800053.7652 2836603.504 2572587.59 0 0 1083985.069 1994556.951 2501118.295 831156.418 1873606.727 394600.4064 808505.3326 885409.8089 3218615.228 1356535.908 2318118.055 1938293.527 1301754.431 1792426.769 1259210.557 1590238.747 602548.5296 2192335.829 0 0 5734181.496 0 0 3689779.949 0 4263913.714 0 0 861338.4508 1100695.789 625836.6182 0 2862230.836 5119891.571 5962590.652 2051711.297 1353202.888 0 1504690.88 3356177.518 1788391.206 635659.0888 1108307.701 4348033.197 2378627.596 3668645.955 0 0 1197058.653 2416284.218 2515912.201 1976933.748 1640977.953 1111897.697 3638901.58 1416176.924 2431450.546 1312230.195 1538930.929 4871459.678 1196624.161 985109.1537 1116236.075 1028368.365 0 3714873.457 0 0 0 0 2236070.185 1132786.875 1750828.898 1769577.133 0 0 2087453.81 1458794.034 0 0 1660135.005 0 0 0 2595539.351 853094.9212 1893209.185 1256221.934 0 0 8978239.437 2021870.374 1860633.83 0 0 2010714.002 1595162.452 3146198.07 1718642.848 2204420.114 1990541.688 3171083.544 1550097.001 3975825.05 2016270.265 2124394.1 2221455.005 3192541.691 2360186.813 1005963.867 838689.8045 0 0 0 2469933.105 2731946.613 3426310.83 C11604 N-tert-Butyloxycarbonyl-deacetyl-leupeptin;N-t-Boc-deacetyl-leupeptin M+ACN+H Unique NA 526.3712 27.4 4 526.3776_39.1 46321378.28 90886497.33 101734631.5 104108237.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106273339.8 105033636.5 100908516 85276240.37 109201602.4 109584211.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 103916159.4 105575316.1 83170780.47 81497245.75 104053269.4 94842536.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 89929086.81 96122172.31 72940412.8 67294700.34 99318003.62 76930109.65 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106095894.5 108253977.6 93292876.77 69682878.45 - - - - - 526.3776 39.1 4 526.4314_19.3 0 0 0 0 0 68013.69784 0 1576929.621 0 884732.0085 1804816.059 874260.1674 0 1055555.692 632487.1821 2252734.635 1240824.078 0 0 1648931.96 1375249.544 0 2101261.42 1838991.833 506968.4955 0 1364900.065 0 941024.3558 0 729011.5233 640589.8284 2015067.325 2134331.477 0 0 411552.5194 2668516.338 1749056.083 546042.6499 978693.8564 1525164.108 492613.8229 1282260.877 616776.6333 603020.3914 0 0 0 0 0 0 406320.9007 358961.4596 0 842650.8364 2109602.058 0 0 2257160.153 0 0 2331866.509 1563229.863 0 0 1025600.521 1434006.202 1564103.026 186778.7264 2302691.609 0 178122.3768 235422.7091 623142.5584 2224896.058 0 1040668.353 663589.3339 422477.6003 900353.0832 260133.1886 0 0 0 0 792658.2609 1301002.87 0 613328.4486 0 706751.3436 235799.9717 201151.6826 0 0 0 0 0 0 544140.0399 402964.2319 1499390.354 1717940.294 1281320.116 777420.251 0 0 0 420898.4229 1172648.46 155255.2312 0 0 0 1026250.018 0 0 0 0 457249.14 260033.9674 1484742.609 0 551322.2147 0 1771179.763 842861.5501 1975605.204 0 0 1638079.161 1055545.509 0 770909.1664 0 474191.6206 402993.7304 2082415.998 0 169596.5789 305381.5418 0 0 0 0 0 0 560956.3337 217427.8535 256611.943 0 465385.2021 305728.6735 1158261.525 209268.1249 0 0 1235315.965 1206361.102 1990872.924 1278210.499 616047.0635 1985003.821 0 0 0 286196.6902 232970.403 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2420705.139 2245896.206 489202.6967 289060.6908 0 0 0 0 - - - - - 526.4314 19.3 4 526.594_56.6 0 516955.2525 1380064.449 684552.082 0 0 869715.2141 0 0 0 0 0 0 0 0 0 3367663.576 0 0 0 0 0 0 0 0 0 705842.9744 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 834590.4474 1389215.919 1959594.473 1102789.122 866833.2456 805941.859 0 488705.6746 0 604421.0087 659017.2419 549661.031 1621936.931 0 732703.2737 531031.7922 0 0 0 5734673.726 543812.526 530367.122 0 0 492883.5528 0 469786.3481 501025.7345 0 0 0 1454245.047 860304.5625 0 0 0 0 910688.8231 0 0 0 3670885.686 568490.9593 0 867050.9253 0 812211.584 624541.964 690990.0575 775638.6439 1030430.492 1668820.889 1214708.621 1316241.664 96845.72456 983418.1137 0 643524.9439 386228.1416 0 6103786.76 0 0 0 62495.02039 0 0 0 0 368542.6037 482878.2678 0 0 0 182883.9875 168545.4033 0 0 0 0 0 0 1367104.14 0 534538.1211 0 0 0 0 602225.5776 0 0 0 0 433181.7849 544338.7553 878810.4415 642704.5923 1443816.478 987657.0102 276314.5918 440132.2932 166697.287 0 0 0 0 0 1057363.878 0 0 0 338647.6774 0 0 0 0 0 0 0 0 0 0 0 0 0 1146500.284 2047609.708 0 1781369.325 0 489207.1196 673172.4695 0 0 0 0 0 216213.0068 0 0 743177.4443 1176016.794 758330.5128 178194.4301 - - - - - 526.594 56.6 4 526.6837_55.7 0 3794915.528 2366096.158 2318130.538 0 0 1658421.852 4086725.03 0 0 0 0 2436819.389 0 0 2047611.564 1827828.638 2508188.523 0 0 0 0 710840.1328 1472157.338 1302223.256 0 1300385.75 0 0 0 1079698.677 1865530.663 4155442.196 0 2871872.399 0 0 5537334.327 0 0 0 0 1087399.841 0 0 0 4214437.086 2993280.992 3938858.545 6641246.225 2698086.267 2605865.452 899610.3155 1083042.436 1832594.103 3133550.176 2091248.262 1370750.693 2597823.061 0 2638576.007 2283538.868 1271905.125 2345170.817 920862.0047 683227.9771 694735.3157 4239230.341 725194.179 770830.0278 1955540.781 916703.9722 978498.3455 1223702.907 1039780.653 0 773271.1614 1713781.46 888398.5829 0 1686855.406 0 5400470.77 704726.7993 0 0 1738852.029 780380.0095 1080060.629 1940507.466 2363544.321 830561.9928 815140.7351 1022082.275 3744543.354 2608222.354 4982533.119 6315772.223 4567792.957 4389322.622 1113020.786 963850.4024 1066810.987 1347322.493 1966264.712 910334.9477 2716960.938 1247642.288 0 0 1313482.223 1983127.383 729545.6808 637563.2662 1614871.035 1169194.455 3710404.927 2143864.228 1927873.661 0 1390650.254 1148240.177 610208.5579 883305.1559 0 818513.3951 0 1339078.623 0 505648.5749 0 665343.0972 1463247.105 870513.5186 1316539.844 1439603.043 1004721.425 1960685.441 0 1588061.874 0 928594.6535 5272684.111 4687301.583 8951719.983 5460023.183 4765752.998 3948060.657 971932.4493 897653.126 861039.7565 1239336.627 1566817.172 1179490.148 687439.4224 1341869.162 3253806.398 0 1545155.82 1654420.736 0 2739930.755 0 0 0 1783147.406 985430.559 917014.456 833972.3407 1336385.532 0 1273829.652 785696.9822 319968.7317 737646.08 1363283.95 1004900.183 1668192.39 1583993.144 1221136.549 0 584343.4973 3521156.428 1969105.769 0 1400278.783 472289.1772 5508166.641 4490999.654 8912459.069 495920.7992 C18204;C18205 2245-Tetrabromodiphenyl ether;PBDE 49;BDE 49;2244-Tetrabromodiphenyl ether;PBDE 47;BDE 47 M+2Na-H;M+2Na-H Multiple NA;InChIKey=XYBSIYMGXVUVGY-UHFFFAOYSA-N 526.6837 55.7 4;4 526.7575_49.1 0 2901256.3 0 0 0 0 0 0 0 0 0 38861.91338 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 975119.6158 0 0 0 0 0 0 0 0 1711777.823 3182480.811 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252845.0142 0 0 0 0 0 517870.0712 0 684657.164 556512.6666 0 0 0 0 400244.947 0 0 0 0 0 750085.624 0 0 503505.0408 0 0 0 0 0 0 0 0 0 506735.2371 1179869.878 0 0 0 0 0 0 0 0 0 695107.7538 0 0 0 0 0 891298.1711 0 0 224206.9624 904053.8651 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 543500.9017 0 903777.9093 413615.4026 0 0 0 0 0 663840.674 0 695278.9349 574757.8929 0 395157.865 0 0 0 0 0 0 0 0 0 0 253131.0085 0 0 0 0 839409.8979 0 0 0 0 0 250266.7692 0 0 0 0 0 0 0 0 384199.6191 0 0 0 0 0 0 0 0 C06596 gamma-Pentachlorocyclohexene 2M+Na Unique NA 526.7575 49.1 4 526.7719_65.3 3101858.299 4271497.823 4486966.473 5065778.569 9280004.884 6070425.858 10791129.4 10591922.05 7510283.049 10737300.26 9127608.554 7672378.872 9752295.646 9206130.425 11053137.94 9413512.601 11009208.41 11412019.16 11088019.96 8328517.802 7771537.935 12580897.36 2810321.195 7798530.371 7158606.348 6085929.069 9622540.072 8366377.736 10344579.95 12064309.52 10970293.44 8817624.622 11184167.23 14688229.8 11376282.62 6560087.834 8186660.96 10696175.16 16757645.41 10498450.11 10158860.15 9618304.992 11312219.01 9635746.407 4820471.1 6375491.658 3794355.297 4438040.339 2484620.22 4984795.429 1932276.346 1887608.814 3269503.548 4129849.672 10457256.38 10367529.42 11731498.77 14053498.04 12256037.36 7292905.721 11696463.67 9298556.478 12061576.91 12797527.78 9826915.156 9783362.815 9920360.106 7121310.371 8721598.032 9089715.708 11810525.04 11449456.17 5527130.731 5761653.052 11567352.39 6856506.448 14841089.41 10111765.36 11340102.56 9202943.118 11189559.79 10336057.97 8967544.049 9580290.11 11975333.33 9159343.856 11033404.48 12677416.82 9417547.231 9037654.984 11450717.43 9010712.757 6644299.154 5666246.855 2335014.213 2679167.536 3672096.225 3089796.047 3409076.496 1977058.078 4795910.128 2954554.773 10080073.84 13672283.84 11095877.77 12603987.34 11623722.47 14052322.44 13566663.42 5373741.476 12159011.85 11166006.6 11068694.06 10622986.52 10370303.32 10135894.42 12022582.13 9960507.553 13216692.02 12827404.46 519355.9602 8646386.845 9923958.036 12056403.63 9273542.468 9862605.052 9703720.768 9222187.545 7074027.715 7024514.797 8579134.822 11951522.26 9943863.184 11304030.65 7929918.351 10213408.3 10746463.48 10562919.34 10518942.48 10279000.27 6142895.127 6231331.113 1703814.958 2889490.397 2218871.808 2009489.917 4823009.298 4238498.333 9674731.241 6264116.226 13916834.56 12892951.22 11020965.7 12915766.53 8076576.282 10381787.89 13523599.31 9577933.605 11193115.69 12602151.94 10369621.92 10196284.39 6268343.166 9813343.647 3474459.641 11222953.53 13106897.84 6421931.636 9708990.856 11855311.63 10251382.64 8733742.347 4123654.751 9514119.883 8431779.962 7522486.945 9155858.657 8409744.365 4319692.395 10346902.03 8864485.753 11002225.66 13510122.82 8340408.047 11151482.33 7754341.641 5971414.648 3991343.931 3109790.883 4378964.788 3563583.115 - - - - - 526.7719 65.3 4 526.7906_59.2 1629251.159 5109418.606 7764548.287 7595975.391 0 1215488.271 2054049.114 2124236.098 1193238.808 1475151.405 1459851.887 2141212.4 0 1113271.146 1349937.984 1294188.745 1330592.789 2134767.79 1793282.055 1637543.002 1841091.839 0 2052874.659 1590610.923 0 989452.6505 1352616.294 1275138.6 1179378.494 0 1306359.083 1545651.333 1132819.31 0 1263586.967 0 0 1508488.962 1778368.101 1513658.417 1376395.342 0 956380.3643 1424986.311 933927.4099 0 9031171.969 8264252.595 5344732.966 3016464.767 6888603.79 6247233.542 3019413.895 1898744.142 2733401.704 5595079.697 6728347.183 3596342.934 2103261.634 1936600.696 4757109.87 2554000.097 0 0 2188757.784 3278311.408 2630529.103 3261612.555 3012716.738 2287821.319 999881.7951 1029324.022 2657703.275 2282181.119 2200601.43 1230770.696 1487821.623 1252754.339 232577.4849 1526334.14 1193874.52 1034321.78 0 1059174.97 0 0 1347933.089 0 2152047.813 879671.3763 698149.6725 2102322.888 0 0 6420294.174 5904942.978 2027760.998 2989057.196 8194460.087 7604725.768 2301988.79 2729102.186 1534551.229 0 1191062.743 1637668.244 1342719.948 964464.9047 4811630.639 3165927.039 0 3775753.338 0 0 1795535.477 1827382.564 1130546.689 1784275.633 0 1312177.635 2078913.386 2552829.335 681716.5243 930813.8707 2664526.632 1313442.869 2117007.567 1263395.271 950840.7767 0 920942.2006 1410539.107 732981.5815 0 0 1440925.531 1199376.14 1093671.819 0 944928.936 1041697.951 829937.3747 8449885.871 6790689.937 3031344.525 3034269.936 8077088.962 8137044.267 1882597.329 1844187.638 0 1723436.288 2142833.886 0 1234378.545 1246175.787 0 1336936.426 2110431.765 1560681.202 0 0 0 0 1362328.183 1142627.423 1402853.657 2254008.745 0 0 0 0 2335102.226 1427778.155 1424034.493 0 1311742.543 1729351.575 0 1372983.709 1379729.539 0 1284150.681 1394412.912 0 1275179.622 1065173.505 8042418.332 8125609.687 3194166.501 1526057.335 - - - - - 526.7906 59.2 4 526.854_70.3 0 0 0 0 0 0 0 2782952.861 0 0 32456.90724 0 0 1318548.288 0 0 0 0 0 0 86434.75188 0 0 0 0 0 275956.1442 0 250388.1999 0 0 0 0 0 0 0 0 0 334592.5335 344428.5168 748346.4671 0 355500.5531 0 0 0 0 0 0 1490803.866 0 0 0 0 0 0 393238.7179 174724.5055 0 0 0 0 0 607996.3175 0 0 0 0 0 988771.6559 0 300262.0216 0 181651.2648 1358961.133 0 0 0 0 275198.9944 494263.8962 490416.0863 0 426151.6982 0 0 0 0 422663.5317 544797.5307 0 0 0 0 0 0 0 0 0 0 0 0 930237.5243 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 534131.802 0 0 0 0 518420.7086 452856.7033 495084.5143 0 0 0 508568.1705 0 0 0 0 0 978700.7592 2537202.919 740890.5324 0 0 0 0 0 0 0 0 0 0 0 342168.5668 0 0 0 0 0 0 0 0 404026.1367 0 496585.5584 0 0 1252088.644 0 371158.7659 0 262360.6415 0 0 0 0 465072.0403 0 0 0 0 0 0 474390.9794 0 0 0 806969.614 0 398459.7956 0 0 0 0 C18505 Thifluzamide M+H Unique NA 526.854 70.3 3 526.8646_55.7 420149.9957 624323.6598 847919.0113 509038.906 1050162.735 805650.019 0 0 0 0 0 0 0 0 0 3721390.979 728283.6506 971044.321 0 0 0 3122227.62 677870.735 0 665525.2834 840200.1001 1018022.262 0 539108.6543 2409364.823 0 0 767131.8102 1154677.358 0 2282292.014 0 1559033.697 595393.3739 834070.2264 631897.7457 1471524.774 2059864.729 0 1210352.684 973264.55 866820.1995 945863.2235 604974.2789 882869.5029 1313358.843 1759019.03 1130269.063 1086813.103 1693903.296 0 257092.6395 753195.4073 0 0 0 1573603.308 0 446438.2188 189447.9419 653171.884 0 0 0 164457.7805 0 958400.2914 1234497.933 1105813.895 1194947.851 0 1357250.152 0 1687844.655 1875352.393 0 0 0 294840.849 0 0 0 2406006.731 871428.6896 1838280.119 723621.3007 0 1256089.501 1262648.499 634976.5122 1416131.934 1519944.106 860616.3772 0 1044777.136 735505.8052 940573.0869 4297559.528 481157.4666 1318537.649 525999.9944 0 0 0 0 1167505.021 0 453339.8314 0 0 0 1612164.988 0 0 330204.6834 669813.6216 385850.5806 0 0 2395300.279 0 1635650.936 1062546.761 1537261.722 0 852969.1483 2820159.19 0 0 0 0 876234.2325 749351.5804 1074949.598 1058119.146 2256593.229 940004.9873 451024.0646 1568582.734 977707.2102 0 400955.2217 382443.4286 631959.1075 466047.9008 1300905.086 655597.1898 573643.3091 413508.8247 0 773615.5199 1865976.441 5279521.188 0 469580.7852 2006115.755 3050942.215 0 0 0 1433665.583 1930615.103 636126.9552 512917.3274 936602.7325 953807.0541 0 1272591.603 480606.5135 1715989.2 0 1080829.59 0 1275751.123 0 1289466.363 0 727248.4321 0 1019603.008 932794.3439 920632.1827 639031.8292 621477.4348 753734.3756 529679.4518 - - - - - 526.8646 55.7 4 526.8698_37.6 568411.0668 463789.5007 660262.2835 426147.7489 790173.7504 705205.287 0 0 0 0 0 0 2371981.897 0 0 0 0 2135345.577 0 0 0 0 0 0 0 0 362921.1139 0 0 19273828.47 0 0 0 851913.4235 0 8802151.094 0 0 0 491614.9942 0 0 0 0 0 0 0 797702.2012 551987.7904 0 0 963153.3507 0 0 4663373.703 0 0 6608102.528 0 0 0 0 0 2628818.975 1558706.684 0 0 0 0 0 2515726.794 0 2565822.953 1349270.229 0 0 1252340.064 0 0 2686682.428 0 0 0 2283845.731 1180408.924 0 0 0 1457334.279 1774030.522 1031027.173 0 3904074.228 2593523.163 965117.1302 2805112.101 4814160.64 3248286.1 2999029.77 2058450.564 352547.6706 1877863.971 555356.5553 1015183.857 0 0 4801399.909 5999524.707 5297662.358 395928.2855 8765484.901 0 1274954.003 0 0 0 5013257.747 0 0 0 0 936927.9702 0 0 8595924.064 0 3761353.575 3382814.514 687563.8 0 1906681.351 0 0 6900294.051 0 0 0 2307668.809 1093255.735 1721467.654 509311.6066 1360573.089 1907269.862 2094208.602 1595153.935 0 853609.0885 1095685.572 1131027.263 1136588.789 1184033.713 2400235.836 1725657.227 442988.8143 0 1174083.141 19443636.56 23457198.68 0 1292506.151 4072098.488 1698936.685 0 0 1426915.922 2157367.469 1674821.617 1207963.985 1086156.126 1510908.207 3747986.244 0 1233959.691 722283.458 816523.0201 1966055.379 1230884.557 3600597.8 1304647.076 0 809982.4814 0 1133200.104 0 987262.1674 1770545.376 1341046.668 989972.0479 2227140.22 1145689.104 557603.1817 - - - - - 526.8698 37.6 4 526.8867_26 0 0 0 0 0 0 2401703.133 1809838.356 1862275.664 0 0 0 2264607.859 1624061.948 3006663.559 2324513.476 1443909.208 1442498.954 2753574.444 0 0 837259.6138 0 2875776.139 0 0 694641.76 0 403985.2308 0 0 2231822.03 0 2108726.874 0 0 0 673678.4472 1379490.91 1507726.305 1899834.405 0 0 3845258.794 0 0 0 0 0 0 0 0 0 0 3662174.398 2136304.563 0 1867839.991 4421322.3 0 3694005.521 2265278.954 1726758.207 1446234.571 1952374.542 3298758.209 1302025.618 1291855.454 2466734.474 1088313.964 2937576.357 2057915.096 0 0 894755.9097 2695949.028 1135458.439 0 1697926.195 0 2085208.346 1972062.734 0 2592784.032 1377605.145 1685652.008 1577280.642 1395327.338 1235272.494 1288698.386 1057894.861 2269406.517 0 0 0 0 0 0 0 0 0 0 2244338.784 2444902.876 1090313.38 1234661.691 2690186.106 2912928.211 2856622.343 1912404.113 0 0 1582316.747 0 1555195.329 1568364.625 1585570.241 0 0 1187244.597 0 0 1194429.309 2350064.892 2121577.226 1743001.212 2013665.9 2647287.35 1242151.698 1335088.532 1488324.409 2942808.507 2524145.423 3003843.779 992237.4348 4868477.549 1225469.519 1783648.824 2036981.912 2276527.52 0 0 0 0 0 0 0 0 0 0 1176199.988 1118567.158 1195891.926 1142594.787 1579171.872 0 0 0 4371465.738 1531641.534 0 1874413.15 0 2351294.958 2876411.738 2283284.201 2138632.642 0 0 2054784.547 2260210.547 2523587.468 2233567.841 1359751.693 1883165.742 2496737.197 2355113.204 4775286.348 2219205.588 1586339.586 1790385.928 3365029.728 1636848.532 1692406.305 922886.4221 0 0 0 0 0 253286.8019 - - - - - 526.8867 26 4 527.0474_60.5 13045702.15 13086297.25 11515215.82 9840897.941 18998134.59 17038782.61 6609688.086 6544759.443 5065710.684 3685420.105 5488401.35 4161728.673 4858186.588 6036680.665 6518432.195 7747694.011 10099349.99 10678536.67 4974040.2 3948624.838 4575915.724 9858061.124 18173675.89 8838665.658 16076313.26 19603625.93 7522781.327 3359202.886 5686511.262 8294033.733 6531481.838 7535307.297 8253785.047 9029921.801 7157386.631 4879431.778 1933992.108 8772445.941 8327849.634 10223188.23 9560616.95 11910990.8 5573861.046 6532256.056 18574862.3 14654814.42 18550166.58 13632463.55 9105437.248 11119409.66 23828943.87 23477858.45 15138736.4 14722495.3 7364575.63 6871789.533 7080863.505 7434355.346 8096729.105 4540410.135 7257554.361 8081047.263 8895025.993 6499326.806 8439726.103 8592379.008 6404005.413 8233702.448 5600030.393 6636980.531 9216113.284 8877847.949 13447410.18 13156365.71 6897916.967 6577000.455 8907511.135 6306353.074 6435192.845 6981321.647 6279213.731 7952386.48 5911969.696 6872938.703 7428015.985 5177019.223 6741656.261 7141386.472 8713624.223 7255427.256 9831900.502 8153952.084 12783355.07 12740217.41 23917950.07 24249546.11 11006474.95 12252367.47 21589019.38 22074153.64 14485774.09 14350627.25 4736589.663 7424683.832 7488775.929 9323185.585 5599315.217 8248738.419 4292635.571 3595483.377 11483779.69 5654297.836 7181039.013 4517938.25 6863310.826 7949642.88 7526785.807 6429834.241 5497114.353 6495947.244 15064061.33 15543323.8 6072181.687 9790447.512 6104020.717 6451871.909 7877530.119 10638570.25 5856057.947 5804151.171 7834012.876 8794056.065 7019543.395 7530964.834 6288608.597 7164347.543 5474411.832 8756202.904 7102663.357 13023547.26 14493574.74 10877718.16 22843175.99 21200193.68 9687865.461 8325133.697 10436304.84 7574543.457 9041419.219 8273277.612 6449908.796 7418258.478 10142796.64 6222608.545 6429860.375 5147604.711 10792598.7 12977732.68 4742805.684 3266057.743 8109098.738 6739427.538 9836164.017 9455426.447 16180563.59 9681299.455 9219873.628 13294907.67 10212367.92 11306938.01 12084902.78 8676969.595 13797225.88 3251434.086 8738676.76 8762367.134 13570893.05 10654050.01 11904090 7206993.613 6470852.037 7399969.289 12088367.88 5592590.559 6134242.961 14401562.79 14969459.71 17822430.52 17343147.4 14440240.46 0 C16616 6-Mercaptopurine ribonucleoside 5-diphosphate;6-Thioinosine-5-diphosphate M+2ACN+H Unique InChIKey=MHJZYMCYLFGDRD-KQYNXXCUSA-N 527.0474 60.5 4 527.1442_77.9 11095599.61 0 378869.7492 632269.881 25882623.98 25888878.84 8446098.63 17849412.16 25528732.74 25050639.04 58128635.34 50409245.8 44675316.25 26148785.83 20365276.72 45801554.82 21257932.7 7834648.423 23694004.13 25246206.79 22585132.69 59995082.03 20010973.35 32821579.72 20853485.26 21094496.09 36385809.16 25824123.75 42293975.69 32790617.94 31018941.9 24697111.52 38515530 38055429.68 47774217.11 25323212.46 44427119.56 50742952.04 24466740 23012646.92 34299454.3 42538463.85 52803846.78 36598959.41 38840469.82 39308499.89 455275.5386 919208.5302 346343.864 5368390.958 6105043.457 6150457.13 8929492.514 8323254.328 25366020.91 11335796.53 24852201.6 23793584.6 16523390.5 37708598.11 19799487.98 29697186.78 64158769.4 29454527.32 30207492.75 29133358.06 18967795.41 48052873.95 35895318.7 62632368.84 26472340.36 29005683.94 7361578.19 8007022.831 28612755.77 50233658.37 24544879.39 23125099.64 19622281.17 31123460.56 48105260.5 28284739.03 38685712.13 71949057.36 39760797.75 48011421.83 48569770.86 32923026.87 21389494.55 46136885.4 16115696.04 26424182.57 20999085.32 30052103.48 5969126.303 6121316.476 5401769.993 2946421.365 4201003.814 4069502.046 5353663.44 4925553.625 30741787.7 24595429.64 43815560.42 19965942.03 32060601.05 20005128.25 26603768.4 18420729.09 50363761.13 23671879.05 43134958.2 34637487.17 26886019.69 25941705.38 24921320.01 33606200.75 33170580.99 31740632.34 4447943.509 7155453.747 36233938.92 33310895.2 69905768.59 32997004.67 33540279.2 28344759.43 68725687.1 76674780.54 37024220.92 33918608.86 42737816.46 19868760.31 62462653.6 23207483.22 24398925.19 32379671.85 31578352.2 22795104.98 17735605.18 18978597.61 4212688.512 4339830.703 3653126.541 3568432.401 5297297.755 5449596.021 5289857.838 5469399.532 22373501.64 14734015.61 16608916.97 13738011.01 30778435.82 33811028.91 32453760.45 36294523 27503644.1 34869270.81 39577752.91 57187773.48 30723452.58 34193994.69 31634110.72 32570817.15 24995835.97 4986190.284 5061786.855 36522939.8 34828668.43 37515168.27 13384521.56 28314396.82 64352418.5 61513720.77 55567493.28 24750759.42 45022281.3 37247635.33 36105225.91 45530717.36 55513505.72 44430170.54 43441808.23 17443979.19 24235426.45 4552528.672 4511170.223 3371002.139 21686286.43 C03074;C15111;C15616 4-O-Methylisoflavone;1-2-(4-Hydroxyphenyl)-1-benzofuran-3-ylethanone;2-(4-Hydroxyphenyl)-3-benzofuranyl methyl ketone;7-Methoxyisoflavone 2M+Na;2M+Na;2M+Na Multiple NA;NA;NA 527.1442 77.9 4;4;4 527.295_36.7 5415202.781 5609341.943 11712376.05 6777434.532 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4541156.251 4568987.017 5464840.061 7930091.571 4510308.963 6839856.886 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6516332.787 2667828.708 5746482.009 5505548.927 8283637.481 6889170.294 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4685954.129 4306275.824 5134421.731 4266599.815 6544506.352 8237396.229 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8021334.819 5704742.71 4196740.867 8129707.709 - - - - - 527.295 36.7 4 527.3785_29.5 5468775.11 9862213.566 11761001.39 11745726.01 0 0 1560574.524 1226993.279 448709.7936 0 1108614.319 867296.29 2219508.93 905709.8011 1521133.974 607211.8148 0 0 785668.0043 627845.3541 765461.2962 721773.2386 0 1522283.226 0 0 1544808.981 2045793.29 142704.1818 25090062.63 1376174.754 468232.2892 0 1572627.34 2663474.749 11868355.35 362254.336 0 753853.1066 1505199.767 1552905.299 0 0 1389914.745 0 0 11935863.53 12555553.79 11254464.08 12015332.01 17344200.1 17130467.76 0 0 3064362.571 1267223.684 0 1184765.368 3407162.577 1099997.518 1005980.731 0 1034128.989 0 1276978.83 1300400.457 0 974000.5095 797517.2108 1160520.049 1551226.112 1221639.557 0 0 0 1677904.665 2515296.222 0 1648314.547 0 1059929.325 737078.248 1396191.379 0 1155214.237 0 728837.5346 0 1497105.982 3640281.463 0 0 0 0 16402393.25 16378154.33 11492667.78 16138329.41 17367039.72 17140310.73 0 0 1035936.001 1582356.492 1065924.476 0 3106497.488 3748215.583 4673621.376 599291.4645 3464200.418 287429.2111 1259008.942 775938.0654 2265422.41 1975488.142 1966563.642 2496792.624 1196569.94 1232657.877 0 0 1066438.348 1019174.95 535770.5598 1880220.765 1181457.563 1813564.736 2159813.354 1883818.627 1348588.207 4626013.885 1233697.712 3118310.503 0 4482503.73 0 768144.5885 2205918.273 1287391.315 0 0 16238626.69 16273120.11 14856738.12 9805855.632 10166868.34 11403573.89 0 0 1737414.155 655376.7546 462439.3415 1073616.055 1672694.647 784896.3131 19163385.07 24668117.51 1356994.356 1176484.608 1933259.342 664603.9806 0 0 0 1505757.708 2149295.503 0 0 1234644.809 0 2441252.711 1215321.506 1401728.523 906801.5515 1747221.697 1081308.705 3433544.747 1001565.894 1201976.31 1623438.915 1666436.265 801735.204 1085353.951 1850562.734 0 0 10490380.92 11103829.48 9601852.393 7855641.767 - - - - - 527.3785 29.5 4 527.6426_78.4 1398086.396 0 0 0 4037967.92 3535997.954 507599.224 1387237.839 2733158.36 4274293.531 5584654.566 5219301.079 3239625.261 3267012.648 2077788.914 7826601.153 3982598.248 423779.762 2834008.535 3265610.919 4394185.594 7457839.086 3067139.068 4070758.549 3290105.985 3533652.565 3987618.522 3802633.546 7209726.369 5243361.866 3520918.653 3099014.346 4455628.9 6388336.77 5187201.682 1635693.812 3779658.166 6468840.445 3409977.209 3618199.825 5228328.764 9517159.061 5906953.15 7393702.022 3853938.793 3423886.371 0 0 0 0 0 0 337901.948 437442.6499 3391919.43 843971.998 3515760.604 2459843.371 2210842.069 5867721.633 3400664.676 4113980.491 7276427.055 4599111.181 5352446.8 3030632.764 916055.7375 5579819.947 4364514.533 6109275.469 4013443.142 2552808.239 387815.3315 613509.1436 5442357.999 5691171.17 3791107.592 3987899.66 2976440.416 5448117.58 6162056.834 3505864.989 5914157.849 9510301.198 4419458.184 8226904.129 4888582.256 3774070.325 3328744.024 6682853.03 2182156.146 4801806.576 2644487.137 2744677.136 0 0 0 0 0 0 937657.4163 706312.4413 3785799.441 2108537.838 5441868.399 3115042.044 5259064.458 2026818.353 1808694.604 1906055.827 6442529.668 3337828.906 4708395.987 4539222.348 3627339.902 3579195.362 3626764.914 4660205.799 4708037.534 4567907.109 607906.2904 628082.3911 5819641.753 4983093.346 6885179.583 4961558.633 5084300.993 4017030.004 9613142.264 7952044.716 4880787.514 5047591.264 6526166.366 2818660.154 9664615.593 3326702.804 3529102.59 4721827.018 4644461.938 3035463.916 2229899.932 2411750.241 0 0 0 0 0 0 711893.2439 796172.9442 2871607.545 2366135.638 2520701.708 1621920.675 4186430.647 4583961.729 4406445.138 5076657.531 4192445.025 4831881.001 5370228.73 8234626.342 4010863.586 2983853.655 2675454.108 4875015.725 3610769.008 693552.3858 708364.6758 5276466.12 5146200.603 5958251.28 2133764.576 4634547.083 7244574.152 6875707.062 5105447.962 4294841.349 10220436.67 4386890.236 5810616.775 4878527.656 5201128.565 4497188.551 6495196.898 2631323.787 2473514.577 0 1297068.461 0 3011130.292 - - - - - 527.6426 78.4 4 527.6987_25.8 0 0 0 0 0 0 0 0 0 0 0 0 2712952.778 920577.7768 0 1529990.106 0 0 2264718.909 0 0 0 0 0 0 0 0 1837862.726 0 0 0 0 0 0 1774287.284 0 0 0 0 0 1040229.661 0 0 0 0 0 0 0 0 0 0 0 0 0 1102403.08 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3484770.337 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2418484.679 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1063175.849 0 0 0 0 0 0 2277538.524 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 617949.8552 0 0 0 0 0 4734858.291 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2431120.958 0 1856065.029 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 527.6987 25.8 4 527.8756_26.3 0 0 4418319.998 3918779.219 0 0 10294252.23 15698990.05 19627545.28 14812923.47 14544240.25 21006867.43 26287081.74 18736782.95 17178228.94 14949251.21 11517734.9 15637935.33 23172906.36 18088366.02 16282697.18 15895940.36 3919127.793 22713778.18 4300448.077 4516753.297 15308741.51 30022758.12 11078222.56 5412303.809 27554983.23 12788645.96 3919134.724 16382904.2 18098209 0 18471929.55 13240036.74 13485753.75 17585910 15007016.15 13617366.43 13459289.55 13648941.96 3922549.936 0 3924430.878 3919017.581 3919943.987 48003.12127 47453.00622 60064.4518 47489.5645 0 25886255.82 12947610.54 0 13898976.88 17131295.08 12401260.41 15142460.89 11451761.45 15859292.52 7896325.312 10543273.13 22331841.77 15033875.45 11421527.56 19837944.31 8897303.75 33178539.94 17039403.05 0 0 14229435.87 20209561.73 17378299.84 11554747.47 16150838.8 21942129.36 16543937.79 12190360.92 22656216.99 17734512.49 17189141.89 16419028.01 14683096.25 12294302.88 13468839.14 10999390.46 11354642.15 15014027.59 0 0 0 0 0 0 0 0 0 0 11953507.22 18808029.99 10471936.24 7497678.302 19791779.89 29603145.15 33874615.02 17338864.23 9341669.06 7902050.466 15254038.33 16519599.75 19770097.22 14028602.1 11720482.84 18403186.46 17143751.24 11343301.4 0 0 13594416.08 13428762.09 17280348.72 11632390.28 9449348.123 14152222.75 16181222.67 16283301.94 11372813.75 12727334.04 23884128.27 25370991.67 9231623.349 9977430.588 11086816.34 13676461.5 17503161.26 18668125.4 0 0 0 0 0 0 0 0 0 0 15944458.89 10122654.01 7511226.72 8137566.214 15248118.74 6827991.946 0 0 20568312.89 7926243.269 12364101.41 10421776.29 0 12517060.37 23090107.29 18054933.68 20941897.45 0 0 17485498.48 11203009.55 25842951.2 13973955.24 17481570.58 12755161.09 21127202.12 12275637.61 35202281.53 11911173.12 19935278.69 15304836.46 21687065.87 9238791.381 11108558.17 5300412.514 0 0 0 0 0 0 - - - - - 527.8756 26.3 4 527.8788_65.5 1613795.115 4275844.471 2533531.485 2064341.537 2659963.701 3922361.653 2364439.449 4635105.106 5343031.625 4296123.757 5872115.032 4524644.072 4458812.547 4583996.041 4314264.864 3154097.556 5217205.608 3523319.576 5319671.589 5046008.053 3986974.369 4507272.16 4057635.342 6389747.194 4178883.426 3141886.274 5012978.437 4430247.927 4880854.176 4060697.167 6138055.175 2770139.95 4062881.743 6174824.24 4562214.077 7567612.101 5502840.205 4844105.867 4308086.271 4976822.592 3743302.127 3397195.649 4045465.267 3890848.756 3813031.824 2861981.877 1135133.686 1249114.705 1474925.132 1464821.41 1636826.067 1575123.492 3207471.303 2915460.787 4071107.748 4472531.262 5107529.316 4128618.807 5078189.555 2919251.15 4677997.209 3875540.414 4294815.586 6426179.52 6278349.485 5426057.256 5936253.27 4639427.606 4761293.655 5085358.772 5053226.068 5671877.412 1858520.59 1921723.353 4431353.195 8777938.504 4893158.815 4900838.639 4597280.114 2419900.221 4688396.073 4082970.688 5631625.38 5117425.131 4973365.303 2665685.385 4860224.648 5096780.81 3567024.184 4364662.402 4837655.752 5382645.282 2897129.596 2881707.241 1594551.482 1876506.058 2826407.693 1120630.498 1254419.173 1458680.508 0 3772738.888 3833911.999 5893173.945 5334691.974 5109545.474 4359125.566 4682417.267 4890520.527 3336877.346 3489179.525 5249304.585 6401144.676 4606706.651 3586809.262 3395924.976 5307673.136 5373338.467 4720318.402 5413198.438 3475328.673 3407138.671 4875514.522 5470935.633 5510116.905 4969398.913 3446161.251 4852664.083 6693650.226 4342722.774 5646029.925 5767755.394 5178757.313 5614037.87 5312331.622 3130618.922 4300164.289 5213806.546 5363803.721 5256328.672 4391882.673 3842242.356 811888.4223 686826.6438 818105.0387 966398.8669 927640.5535 955200.4325 2914023.283 3879795.117 5461149.465 4757374.732 4704850.558 4715854.93 4442998.569 3977088.772 5452531.453 6062554.168 4913895.508 3339840.589 5096683.136 6452263.323 3889354.852 5269810.967 4425545.091 5185790.221 4628675.04 3349477.428 3606866.85 5707180.178 5221280.664 5243064.59 4183330.648 5096778.868 5189151.657 5446684.893 6401139.17 4728218.604 2600774.674 4958236.145 5456129.836 3984113.567 4797166.168 4855510.912 4374349.464 4386666.355 3758510.511 1498037.306 1464343.239 1562595.942 1826247.772 - - - - - 527.8788 65.5 4 527.9278_66.9 4030715.018 0 1674219.137 1584945.143 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420651.7189 0 0 290460.7094 0 0 0 0 0 0 0 336994.6878 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1651822.357 1516030.476 1440427.261 2629320.624 1515799.352 1686299.043 0 2212752.693 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1237561.736 1460381.888 2605105.594 1563847.781 1744243.099 1042829.849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1493464.482 1025718.496 1899672.29 2637310.694 325445.7909 1169811.697 0 0 0 0 0 251087.7713 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271533.932 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212288.0836 0 967849.834 2090861.38 1615750.208 1104523.811 - - - - - 527.9278 66.9 4 527.9521_72.2 0 0 0 0 3390505.715 877588.6267 0 205622.9258 0 387739.8363 0 1267254.293 912732.8531 309082.1384 470075.735 0 589478.9476 0 0 0 577259.4498 341742.0041 499882.6702 962673.0146 756078.1732 862229.3137 855035.8879 773164.4503 584438.1433 1956426.365 0 1071766.268 1994459.169 0 0 1422058.495 1627790.709 997217.4271 0 1099072.927 624932.2886 923208.6814 0 527702.4588 1020061.26 2340220.301 0 0 0 0 0 0 0 342616.3024 497417.6234 0 0 437524.8443 630043.3844 834480.3417 495928.7917 0 1197278.259 625653.3315 367938.5347 0 0 842429.1383 0 1043929.938 343675.2959 1847189.129 2381020.396 1842873.578 1917640.938 473639.3149 715376.9409 0 578464.8913 1194638.465 624392.9306 589169.7883 0 1641795.599 326795.8979 1332463.491 1091783.067 0 0 997787.5021 436223.2364 0 2305132.53 2214906.821 0 0 0 0 0 0 2222582.574 1860753.347 862474.591 604870.663 1373279.219 0 753044.2336 294421.1583 358716.779 2529280.84 1639839.209 0 1957326.327 518972.7973 736148.6757 302360.4187 674259.7281 1120025.661 586394.5681 0 88695.32387 0 0 849021.857 1790870.158 1024763.032 404806.9642 0 0 1608449.339 1008032.89 0 2367394.259 344031.802 1119279.52 0 378552.7775 421025.9919 168107.2775 279385.7636 1062238.606 990010.0961 0 0 0 0 0 0 389413.2912 1735366.191 561574.9626 0 394279.7671 443556.0591 962683.5636 684747.3882 0 0 418180.3288 1343624.454 1184963.946 0 2128515.288 598300.6724 0 1467216.841 404594.7157 107361.5366 82474.2011 1194603.295 837662.393 0 0 1219160.111 0 1252563.78 0 0 515033.5151 948677.5732 812867.8275 1235026.495 0 0 1677098.276 858083.0375 2274533.692 0 0 0 0 C00063 CTP;Cytidine 5-triphosphate;Cytidine triphosphate M+2Na-H Unique InChIKey=PCDQPRRSZKQHHS-XVFCMESISA-N 527.9521 72.2 4 528.0401_44.4 1506994.9 2425882.136 1149133.142 615276.8042 1304402.342 1358504.502 1172828.353 1262039.228 891142.4076 873918.9007 1049212.38 1349604.512 2277850.291 730023.8042 1460472.402 731426.8451 1219792.078 2085803.593 1011570.871 862612.9792 643966.0691 678371.1676 1286290.234 605971.3545 1104672.592 1218816.852 812350.2499 2126926.857 396923.5798 11361046.66 2519484.883 451466.9668 763624.4106 482967.6226 1972768.129 9380044.66 816516.3395 650970.0959 1573771.651 896886.7434 1758417.525 728671.0616 780084.0832 661890.1183 1287115.963 973511.8862 1256527.94 853928.7125 802776.2637 1095888.485 3715072.242 4022431.591 2047717.351 2216691.623 2814843.962 470348.1342 330196.5465 834751.984 0 2020437.867 2196936.352 211076.3237 875059.5133 783724.3517 1189770.299 777551.792 1372203.837 314965.2363 0 257206.7683 7693750.536 7319371.112 1949902.097 1713058.785 904727.5529 890827.4423 3117009.42 0 945055.2956 0 1189816.983 337058.5289 1546697.341 947166.6378 271855.2576 1864758.264 0 1504395.9 441503.3112 0 760425.7122 945362.5881 1551727.119 1407508.058 4233091.757 4700098.319 1798028.878 1665490.443 2324790.985 2510227.188 1876699.071 2171224.967 0 1763675.71 1420292.108 1008849.441 1689211.495 4691258.468 3521903.845 583672.5797 1844397.563 673441.2929 1367162.002 1915047.731 598808.574 177888.0101 0 1424494.634 0 0 1755784.221 1898088.677 877393.9139 453126.5694 4301363.846 0 2018188.039 3654796.829 1998551.618 485514.3423 1070828.862 415681.6757 356033.988 6517579.312 1383948.814 1511133.091 1392473.486 3897121.113 2141797.797 1516559.712 1437227.871 1380408.226 2185261.375 2074357.249 1680316.46 942048.3019 664228.2158 575103.9334 1212003.674 938034.1443 1335824.73 523693.1594 833642.5696 1645825.544 2428196.052 621720.1084 8613435.588 9368693.789 1785990.644 1754190.499 2218729.089 306036.9993 0 351974.7982 845794.2745 771002.6328 1755220.543 1020247.146 1033162.487 1576504.406 2456909.277 1500296.7 652084.4192 1052753.593 909528.757 1611445.098 631717.8148 4339901.099 3144586.146 1786712.268 610210.9455 3077568.768 1747373.376 308514.7401 391566.0121 725971.3123 816540.5729 683022.0751 643586.8012 976095.1197 0 - - - - - 528.0401 44.4 4 528.1272_75.8 0 614156.7001 0 462332.963 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258503.235 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 580857.1942 646513.8713 212894.5274 348001.6433 1058223.381 614790.5035 170353.6239 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361283.4311 357980.0111 322368.3777 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305070.195 0 305328.5715 685310.5771 310811.7763 246562.3953 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416324.3861 0 C15677;C19793 Leinamycin;2-O-2-O-(alpha-D-Mannopyranosyl)-alpha-D-glucopyranosyl-3-phospho-D-glycerate M+NH4;M+NH4 Multiple NA;NA 528.1272 75.8 4;4 528.1446_77.9 4358703.153 0 0 0 10542390.38 10226489.14 2978703.58 5374371.488 7468722.541 11059627.33 11805193.81 12679296.35 10897267.35 8424106.027 6590570.253 15394039.51 8515481.202 2906822.363 7651987.494 8121103.752 9573462.558 16899897.78 6612948.566 9438859.662 9601499.139 11157889.52 8955309.433 9492028.482 15572553.44 11972287.54 11375870.74 9313948.185 10844014.17 13496783.34 11985546.97 8636090.876 12317478.16 14900286.98 8056034.343 10948989.58 14431586.4 19240422.13 14771692.99 15898811.46 10101436.73 9772253.024 0 0 0 1128849.907 1720534.751 1633974.134 2583573.572 2497361.551 8323973.274 4171529.259 8341824.637 7046075.3 6653394.102 13707665.12 8194783.047 10194114.01 18508844.04 10665162.57 11388068.76 7466814.716 4801063.863 13563318.9 11456265.54 14894943.17 10465756.12 7470913.219 2428518.029 2601103.443 12941660.23 14126743.29 9826481.265 9461079.365 7841764.224 12886914.82 13432283.11 9647064.873 13796258.11 20953300.29 10818521.84 18724456.86 11905233.3 9940985.013 8853258.617 16601394.37 6788048.028 11431588.2 8104691.02 8133644.078 1673219.528 1714484.36 1387258.716 1513611.395 1843370.581 1759830.465 2331145.091 2309883.803 11156498.16 6024326.126 13027513.28 7826782.451 11588223.68 7759288.18 9283139.864 6969296.377 15533899.97 7659098.69 13454717.07 10866463.37 8789346.783 8549371.426 8494124.302 11081908.8 10983369.4 10890983.84 2107484.234 2160199.313 12850559.03 11505011.5 16792570.32 12099996.8 12242281.6 9932461.003 22263856.54 17454738.67 12426583.2 11497730.69 13834546.72 7299193.043 21145012.42 8277195.908 8787446.015 11495739.42 11705376.29 7847675.757 6246145.497 6520862.518 1868592.327 1849094.956 1675247.575 2093445.988 2617266.872 2684279.368 2614438.072 2605504.09 7610283.156 5415805.406 5987162.002 5201823.042 10001505.27 10809109.28 11329770.38 12462284.68 9444117.048 12104418.52 12911735.01 18435976.93 6826525.118 10127736.08 9750862.743 11494306.3 8562535.731 2634083.139 2620827.249 12735842.19 11901522.28 13207315.88 5215027.831 10455027.29 15958797.7 21815217.79 12114199.79 9491925.008 23344105.42 10578270.12 13397355.35 11707491.6 12188459.33 11384515.54 15148080.3 7022438.93 6629203.073 2559826.835 2718228.498 2079174.232 8719350.599 C08107;C16422 Cefuroxime axetil;Cefuroxime 1-acetoxyethyl ester;Hesperetin 7-O-glucoside M+NH4;M+ACN+Na Multiple NA;NA 528.1446 77.9 4;4 528.2657_40.8 0 0 0 0 0 222771.0112 222419.7487 171640.6335 0 717925.4775 346390.8389 843983.0472 1495063.967 854531.9553 0 386008.7437 475342.132 380711.5718 555270.622 487879.8325 0 405283.2839 0 218503.2859 1305937.532 37311.89847 478505.3331 712124.292 544227.4367 6541548.046 745702.1485 331056.6695 0 1069824.036 518770.8071 4671106.728 245244.8848 425812.1783 243470.9391 2551873.471 1566586.824 541839.8905 40273.01827 54011.84819 154724.3226 75538.05967 0 0 0 0 0 0 0 785591.901 437495.2597 0 0 876520.2425 0 1261389.344 553994.9249 0 1189509.167 0 0 701004.74 518557.8755 2319366.938 1350604.466 0 187323.7264 1067739.035 0 515455.3832 1347423.488 445196.0889 1718927.326 688209.6521 595604.6413 666488.7431 59682.55869 667983.8181 0 0 1240138.195 0 5250842.482 339251.9768 0 0 813872.1346 702609.4641 354519.748 656529.1424 0 0 0 0 0 0 339233.1221 0 0 3075365.578 884953.0773 435716.0733 275018.0336 2744565.673 275392.0011 0 411436.6529 0 291106.1597 0 0 1243339.218 307459.3021 183107.4317 707483.4312 404505.6584 291924.1113 511381.1752 566012.8158 397424.1608 0 324696.8138 875800.1991 622450.4934 852945.9775 419957.7453 309924.6082 555234.5042 3414290.687 3024491.607 553034.8688 271609.4658 655858.9079 380633.905 299969.8102 790943.9389 265319.4181 0 0 0 0 0 0 0 188980.6195 180824.4251 302792.6833 403829.5036 209536.4775 0 396486.8096 340639.4954 5375298.118 6023332.934 573343.4711 545443.0766 213409.1267 454121.8903 0 0 0 397282.8056 344917.5129 0 211641.0146 0 636906.1419 306802.1443 379527.674 485014.1792 605444.034 2426738.316 275660.0317 786832.9895 0 246924.3328 297598.7484 284466.9651 313873.6714 575619.522 0 344596.5963 0 0 0 0 0 - - - - - 528.2657 40.8 4 528.2706_38.5 0 0 0 0 2353878.678 2373413.661 3891366.506 6092113.752 5784453.043 7828695.039 9442872.425 8231689.507 15510976.58 5734159.363 4409642.761 7645799.003 5314859.023 3982599.797 12069921.23 4549658.626 4734235.135 2900470.814 5482702.469 5109150.044 2025989.107 1519479.559 3263907.205 22430029.59 6288753.645 1155242.728 6512392.953 4674062.309 6499197.371 6805020.876 231188.5677 2184972.064 4548263.324 12512420.77 7741631.434 3602135.364 1715584.002 4543211.153 1469828.835 2121184.24 1320220.505 2001315.006 0 0 0 0 0 0 819323.7182 949413.6807 8880877.463 9261961.477 5275379.811 1091120.657 0 2749915.395 5233769.101 2728123.976 3254372.36 8746033.099 6031488.321 4795980.58 3474258.325 21389581.35 5031574.826 4577920.437 5604931.836 2196759.833 843177.5167 552796.5999 3157684.131 5275149.247 2953521.959 11965922.19 10371448.31 5955649.163 7114404.658 4561804.969 5327198.77 5769360.241 2273254.017 9463150.298 4922381.527 5979309.062 3179558.751 6368210.024 2394380.913 6355966.54 1550457.342 1102736.965 0 0 0 0 0 0 0 0 9558176.736 2990544.386 6671917.782 6260593.295 3610467.475 5886918.988 2464706.684 9896261.384 2897973.744 3890124.19 3125468.311 5747841.84 2373991.81 13549125.8 3149624.796 2744588.008 6292696.713 4452473.958 0 0 11871154.69 6160459.885 6641673.556 7256252.58 13151775.04 6570279.214 10003095.42 5328890.215 5037100.475 8218786.063 6662551.289 2914943.408 6379566.518 3707383.079 10386047.88 4058362.233 5763828.836 3710645.396 0 0 0 0 0 0 0 0 592771.518 914007.9197 8277817.713 3966642.202 1283354.202 4610136.774 3706031.557 3816723.33 0 0 8727090.168 3601359.728 11452313.42 4759844.376 0 0 0 7773756.47 4171473.731 457103.9554 477649.3576 4889793.809 15580913.09 6187811.761 1304560.453 1199933.896 3349124.439 10462855.03 3860632.957 1914571.835 5325221.461 7106123.016 7460579.777 6778588.12 2076463.945 9972079.919 12171357.86 1071569.619 2059539.69 0 0 0 0 C02592 Taurolithocholate;Taurolithocholic acid M+2Na-H Unique InChIKey=QBYUNVOYXHFVKC-LVMSMGIASA-N 528.2706 38.5 4 528.3093_36.6 8038140.782 4307547.322 8063469.633 6083827.885 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6339488.423 6477633.005 3185190.178 8496271.407 8478312.341 7462177.313 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7885889.227 5340340.053 4252605.126 3309927.414 5990807.722 7583600.762 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8236265.017 6348666.29 3395041.834 4759835.139 5760124.556 5866137.919 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4884986.157 5822442.625 3937104.478 15474302.22 C08633 Pristimerin M+ACN+Na Unique NA 528.3093 36.6 4 528.376_26.7 0 0 0 0 0 0 5850006.737 9208978.041 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1472122.951 0 999277.7861 262138.5802 0 0 0 0 1176806.856 680084.8822 1255741.544 0 2150234.111 371054.339 588346.1457 0 0 1753183.834 656874.4192 1129357.515 1269075.257 559374.3703 0 903229.1786 808333.767 783673.8795 805831.6076 850812.5635 870208.0216 0 4704353.093 865337.619 0 0 0 0 0 0 0 937620.3845 578989.0141 582952.4487 0 0 0 706874.365 921719.213 0 0 0 0 426597.7683 583418.0667 0 0 0 0 0 589760.0033 1234728.727 1502462.427 1442785.214 946711.023 0 C12156 Nystatin A3 M+2H Unique NA 528.7877 60.1 4 528.8649_28.2 0 0 0 0 328230.2029 0 398214.037 1023092.045 561260.9668 606284.6813 859182.6855 1120579.353 1213277.138 598958.2215 1203381.9 487856.415 643565.284 0 1351296.317 0 778244.3352 954659.9191 963739.8717 1839948.626 0 0 844285.8961 2256159.521 368776.3895 17582749.14 1986661.465 928233.619 493214.8854 668765.324 837442.486 10799046.9 0 1083106.962 368037.7455 1196250.191 663391.6736 593485.5915 428874.4889 486922.4037 0 0 0 461026.1747 355491.9051 0 0 1216205.547 1815462.678 0 0 651272.8835 0 622317.9745 0 2063594.321 2208267.088 934014.3151 2242172.093 177052.0884 0 1560090.711 1652580.509 1321146.385 1439754.496 806545.9416 2024348.715 3027792.41 0 0 1831983.155 2366685.058 2182902.532 4109558.682 1306459.625 4356360.816 1285191.758 1341405.836 4486020.621 1062461.295 2864796.964 11615698.44 0 459627.0121 0 0 781996.8904 1782127.888 0 0 0 0 0 0 0 0 0 0 4731501.187 1938263.315 0 0 2244590.845 6566604.964 6636565.893 2621002.479 0 0 2479509.536 2259993.746 0 2553864.912 5133478.255 3929629.551 1910679.383 0 0 0 2961358.887 2476340.801 1753921.205 0 0 1488594.011 3194024.202 1484104.166 1295948.464 1516612.679 1855042.97 5004611.947 0 0 2054354.453 1461515.458 3719641.098 3530534.413 0 0 0 0 0 0 0 0 551618.3343 0 1040855.608 1070101.174 877859.7069 975490.6672 1544474.281 1002309.914 4990214.67 18350337.03 1617427.106 0 1460090.016 1414706.151 0 1764484.831 1149923.688 1309601.678 1545706.873 0 0 1504133.265 936066.9684 1523243.574 983658.6538 1272749.964 1210424.298 1104559.422 1198425.563 2134990.401 1362049.899 1146365.896 1429807.192 1748899.238 1055156.267 941862.9826 823535.2012 680987.776 749377.2909 0 0 650725.6663 0 - - - - - 528.8649 28.2 4 528.8759_42.2 2300821.766 0 294292.5499 335760.0588 1843801.891 2485455.444 2471121.74 3666680.588 4220028.911 3490818.619 7115574.626 5121879.738 7490352.035 3689892.281 5474353.763 5128910.211 4684293.417 6023228.464 5554017.802 5196062.092 5949275.052 5489095.274 2297920.771 8337123.635 1329496.211 1880414.741 4124565.354 6979474.223 3022812.199 43485213.04 4765824.418 2021285.765 3357650.377 4793401.323 5785028.52 36770612.27 1842629.746 1708256.862 2664654.983 7736895.505 3583578.825 3449344.584 3966978.512 7483265.093 1715667.972 2291725.889 516751.1773 504077.8674 627045.6118 0 0 0 0 0 3035200.169 4888507.024 0 11334624.48 3092937.423 5556970.709 4948045.414 4750973.56 16400628.05 0 5549398.293 10514334.41 10018479.22 7219322.441 3054048.668 3261914.094 14555833.16 14317458.47 0 0 11782841.01 17608051.92 5925918.886 5299224.245 6228984.697 0 5848192.327 6328205.667 18688502.54 12873470.72 8545729.339 6347751.693 6081315.955 5822240.676 11833441.48 6048857.793 0 9805529.342 0 0 0 0 0 0 0 0 0 0 11885297.75 7554100.308 0 2011347.255 11287830.63 15708556.79 21332538.74 4149100.651 6662239.912 4769219.449 9048749.235 14938677.93 12415007.75 5773749.545 10866319.37 16068547.07 10931080.12 1778386.044 0 0 9333281.246 8781987.949 5735617.112 0 2421733.078 7142379.748 11335985.06 11548448.46 3823780.93 7756245.289 12614396.42 12598741.98 6460606.781 0 8665442.632 2317542.309 10370574.36 9030437.016 0 0 0 0 0 0 0 1707145.063 2037424.622 2062175.757 6691353.736 3224450.032 2755218.809 2667889.324 6086827.715 2689812.486 33726322.62 44056408.79 5312117.887 5086553.03 6205902.187 4722882.759 2558334.381 4618839.264 4963392.142 3983814.864 5752161.134 1635693.256 1697562.189 6742261.99 3984922.834 5874758.343 3786028.505 5136112.897 4581109.434 7211649.208 4096295.841 6528814.137 7159753.249 6095044.505 4732090.749 5032270.933 2526196.701 3019345.883 3301370.231 2234979.693 2107492.085 1758324.505 1298965.377 0 0 - - - - - 528.8759 42.2 4 528.8938_26.1 0 0 0 0 0 0 4000278.239 6495562.657 5601817.7 7230812.044 6998309.677 7906621.591 11714592.15 8067495.669 8184697.728 7024763.898 6641900.741 6609538.249 10735572.74 7779107.149 5435480.441 7188982.314 0 6773699.313 0 0 4662344.159 11806417.36 4179293.722 0 11168212.88 4271162.556 0 6002160.783 7125855.785 0 9612765.108 5511219.398 3912941.942 6244312.295 6629704.904 6385182.976 6520982.438 5762215.725 0 0 0 0 0 0 0 0 0 0 9187062.607 4397945.594 0 4570952.347 7502124.273 6409756.16 8686551.584 5864165.266 7729291.414 3967139.015 5837028.222 11384884.76 7073728.589 5533293.477 9161018.669 4148716.516 13625712.59 8869936.368 0 0 6865497.895 8770750.868 8241157.366 5882347.198 7285543.334 6380165.375 7246816.019 4882730.098 10551155.21 7216301.423 6453172.337 6326550.077 6649329.536 5189240.456 5891684.792 5187760.268 5383049.252 8344117.113 0 0 0 0 0 0 0 0 0 0 7460371.178 8325794.283 3812966.006 4308972.249 7262623.083 13098948.7 14708559.06 7314444.74 6697261.518 4921550.728 7764989.09 5932990.011 9180334.346 6311084.919 6307007.478 7732020.785 6419217.46 7342493.258 0 0 7144183.492 7217193.968 6714293.339 6309019.945 6598658.918 7406802.456 7990787.613 7223492.632 5720573.884 6596710.733 12527090.85 9978906.256 5230579.583 5712288.528 4247185.317 3694217.734 6898056.636 7596311.021 0 0 0 0 0 0 0 0 0 0 6184662.634 5483482.218 4605373.73 4948309.069 7013697.713 4673988.328 0 0 7534760.62 5677521.78 6379446.295 6207555.759 0 5860154.707 8101237.867 9171661.227 6976646.6 0 0 6967220.414 5790047.722 12431600.7 6282345.403 6667574.334 6680927.075 7702870.909 6798693.82 14422409.94 7652429.362 9960698.393 8705438.568 11416931.72 6026561.525 4795719.321 3681389.084 0 0 0 0 0 0 - - - - - 528.8938 26.1 4 528.9511_67.4 2531791.209 0 499560.3145 1155100.549 8812663.173 5273161.476 2166422.576 1792981.587 2883909.235 3394822.556 3235701.224 2378489.317 1595089.144 2508974.819 2070732.577 3943371.54 4384845.99 3331869.867 2004518.342 2147858.145 3196918.519 6715255.066 3416201.121 4744525.55 8157911.294 6562576.382 4127645.697 2051093.74 4213218.87 1632288.159 2652818.109 3921206.513 3548830.939 4108114.041 5091255.695 2030741.077 2239413.303 3767594.674 4066567.362 2846709.155 5298425.031 4062729.219 2985627.356 4335502.832 6601004.421 3412057.526 2575795.7 1794569.417 635711.2297 1098851.673 2040939.972 2232275.325 3771134.959 3765997.232 5392742 2334549.919 2464409.371 2436488.278 7281928.317 2253751.986 4450563.925 2875047.595 3198889.946 7986384.715 4729366.937 2740303.701 2287526.627 4928863.736 2356902.837 2533921.099 2936759.372 3341447.787 3831351.603 3863831.486 4348716.366 6989601.181 3005393.136 2691867.542 3667237.566 2594761.398 2610246.604 3324118.242 2991312.945 3024915.543 4885214.733 2449667.293 2618897.893 2893590.314 3438270.949 4999068.072 3450922.913 6433772.59 4407457.676 4544331.281 1787888.062 1916828.588 711808.8971 114576.6516 982044.3371 1086254.003 4280012.776 3864718.094 2260374.956 2751360.824 3711229.311 3595735.51 2585276.903 3240074.974 2860149.051 3814269.166 3642407.605 2302885.277 3691606.173 6262344.014 5723424.219 3422388.503 3693656.855 2928608.294 5080275.557 3149930.204 3546798.252 3812776.229 3390785.806 7084032.417 3949634.773 3110038.612 4651707.405 3384731.166 2974966.629 4932078.555 4030877.177 2860250.672 3227260.437 3058100.961 3648702.481 3561322.549 4642204.679 6781958.413 3114196.639 5073253.412 4543874.977 3798150.311 813124.6307 780900.0318 0 0 199069.1049 671770.9654 2664926.264 2180876.044 4417991.759 2286592.301 2588635.738 4094371.041 3527138.615 3748974.632 3908305.086 3215923.608 2375046.367 2912950.206 5130363.691 4717980.523 3140528.221 3364380.421 2224794.005 3948318.755 5715478.743 4128005.096 2166384.271 5024562.663 4371373.488 3983356.348 3260332.097 5196413.841 4446179.829 3262282.754 4699959.056 3354786.598 3726054.757 3983705.056 7645130.697 3934869.899 4346168.453 4019130.305 4607902.438 6473741.288 5937630.935 271333.4516 278558.0304 377885.7371 756613.3146 - - - - - 528.9511 67.4 4 529.0202_194.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365713.8862 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 121874.8159 0 0 0 0 0 0 0 0 0 0 0 0 270924.9176 0 0 0 109166.1884 0 0 0 183443.5572 0 279453.8107 255657.5818 0 0 0 0 0 0 0 0 0 0 0 0 200393.9504 299274.9078 133752.8058 0 0 215048.9102 462888.9701 212173.4975 0 0 0 252005.944 38160.06178 0 0 243285.3952 450445.1266 231667.4585 0 252110.9373 366654.0577 139865.6138 260279.0504 0 132634.3524 410878.826 273788.3928 124021.2386 55332.41923 327065.1713 236388.4947 403444.14 224690.2869 0 0 0 0 C08428 (N-Sulfoindol-3-yl)methylglucosinolate M+H Unique NA 529.0202 194.2 3 529.0339_196.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293789.1712 0 0 0 0 0 253505.7963 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177947.3626 0 0 0 0 0 0 157092.0627 0 0 0 0 0 0 367821.0926 0 183575.1192 698669.8023 1532313.436 0 0 0 0 0 0 0 0 184662.9791 0 165900.9017 0 0 0 269577.8046 0 0 0 1137766.403 159961.0141 0 0 0 662598.5835 0 487602.0032 0 0 573128.655 0 0 759350.3743 393853.4529 873378.1804 536936.7633 0 628112.5514 335960.6566 410641.7118 18366.34223 450913.238 559980.0389 496149.1387 404370.8395 576434.142 1244387.088 1602026.59 1922306.043 0 0 0 0 0 0 0 0 0 0 0 0 571566.0827 979663.8689 808018.2125 537325.0654 0 552366.358 435159.616 501347.1487 1404804.804 635836.4887 0 394673.58 429582.8229 0 0 504915.8041 741451.7665 916939.3675 0 785371.3513 493036.4375 644656.6049 704763.0669 0 250742.4292 322026.576 777465.703 733443.0578 464254.1554 831012.9662 1140841.982 647797.3806 640585.3383 0 0 0 0 C05641 5-(3-Carboxy-3-oxopropenyl)-46-dihydroxypicolinate;5-(3-Carboxy-3-oxopropenyl)-46-dihydroxypyridine-2-carboxylate 2M+Na Unique NA 529.0339 196.5 4 529.043_45.5 6707369.156 8592510.53 7027096.736 3283474.068 13928916.56 12457808.9 6581764.178 8577768.363 7735119.796 6420108.376 6828539.284 6388997.274 9841760.725 7130801.698 8640872.333 8909542.885 9916157.847 11227271.99 8992003.531 5607547.809 6557899.172 10686458.66 12781057.22 13408059.71 12247313.14 13422478.42 7701758.22 5292405.556 7185872.733 21820258.16 8462124.042 7764761.99 6920792.883 9710579.312 12539369.5 22108315.62 6133279.339 10176382 7942381.704 11240265.03 9290646.061 10702758.33 6876054.128 7935901.704 12628221.19 11089214.34 7371558.08 7380469.618 6913662.457 9229557.402 19565958.33 20600376.41 13508950.33 13137155.73 8255649.793 7158173.954 5716665.202 6600696.068 8042669.77 4401911.117 8882259.044 8362718.291 9989258.101 5651625.448 8507078.223 9606272.896 8100003.189 7508252.061 5305694.654 6843895.521 12841383.48 9757941.853 11759252.1 11593368.09 6823579.284 6916794.51 10168272.1 5685005.453 7168829.137 7034852.409 6810986.15 12202733.57 9791346.584 9016404.017 9039984.847 4476105.484 7554513.378 7075894.699 9206373.598 8229178.661 9492921.33 8421649.192 11260851.76 11169199.91 20744896.06 21162565.18 8791470.591 8398480.785 16455575.14 16499693.41 12390210.02 12838844.96 4234901.37 12986472.08 6251568.274 10248089.72 5917459.206 12494394.84 4346289.3 1820688.086 13341387.73 5596075.711 10508795.95 6232474.55 7571151.994 8922431.838 12425049.45 10350046.24 7353447.738 5962091.63 11910666.51 12698199.71 7564181.276 9125949.597 7690813.413 7778099.319 7248180.109 10954635.65 9168961.013 7937782.497 9396129.944 10485915.58 8869134.299 13034564.97 5459350.581 6996949.282 6789026.435 9722785.039 6864027.533 14718243.18 11875868.28 10854968.8 15450842.82 15239043.2 8279491.888 7149758.477 6696626.044 6774234.75 9239777.171 9274795.692 9957418.03 8272845.084 9477459.41 8769288.845 9621038.412 8521581.685 24692710.55 22828672.78 11340412.66 6660142.393 11323434.55 7511068.47 11200280.67 7948563.354 4279719.622 10794675.61 9677341.853 9762180.434 9296397.363 11506729.19 11619224.34 12298903.27 10552248.68 7405832.31 6682618.886 8751937.96 10956688.15 11980639.81 8675388.429 11544852.94 7847904.748 9400257.284 11778713.19 6669207.984 6958306.871 8591836.884 8679180.678 7042005.836 6739503.246 7769292.266 4342673.271 C04798 5-Amino-4-chloro-2-(23-dihydroxyphenyl)-3(2H)-pyridazinone;Chloridazon catechol;5-Amino-4-chloro-2-(23-dihydroxyphenyl)-3(2H)-pyridazinone 2M+Na Unique NA 529.043 45.5 4 529.1475_78 339553.6754 0 0 0 0 1923525.616 202932.8072 600124.9144 1224156.14 1164471.885 0 1576133.208 0 2016593.329 781375.7065 1150395.545 1362473.59 257860.868 0 711343.7861 0 3160907.128 471076.1235 765071.6755 0 0 557133.3687 0 1178965.726 1157656.736 1053768.732 845638.4651 997047.9695 1484007.108 1341386.222 1613885.582 607452.704 2104086.638 834135.9594 903812.5014 1492296.098 2411326.889 1169162.46 1244909.676 0 0 0 0 0 0 0 0 0 0 821969.4295 787484.718 914473.7457 732169.2092 547406.1149 708764.1199 708308.8987 816840.3614 1762010.384 1202418.659 1316021.096 479565.8947 236702.8626 1334890.765 1236982.796 1631297.438 1098573.751 994513.26 434498.0834 0 1277160.723 1416912.285 1095254.675 1034172.426 826345.0906 1692116.903 1341810.764 885525.2144 1899886.144 2375823.817 1323086.329 2495732.634 1425984.486 1138122.175 919454.8556 1969288.549 623483.4342 1171368.303 938016.1275 520124.6102 0 0 0 0 0 0 134692.4686 121982.3318 898839.9213 484657.4664 1175956.206 852754.9635 1253134.829 899568.1709 897685.3716 712460.0288 2464959.872 675153.964 2021912.124 1042151.402 874771.6677 869838.6343 829174.0208 1006516.694 1059737.132 1453078.856 280295.8167 173818.3036 1499740.856 1097768.186 1776145.657 1557383.574 1243861.174 991826.886 2573010.007 3647287.313 951832.3056 1308301.406 1885247.725 578172.1055 2659014.562 913028.4467 875436.4225 1307228.049 1056119.326 864370.3196 632730.436 0 0 0 0 0 0 0 156301.9435 0 914273.4765 209460.9528 687872.4234 423385.2343 1285097.265 1625567.136 916156.9835 0 691567.8683 1634146.487 0 2077886.839 0 0 0 1558415.844 942141.3977 108102.882 129922.5228 1264703.501 1826061.882 1583056.789 437395.9252 1070300.218 1598981.61 2350892.82 1290871.827 1134625.561 2866469.146 1045473.641 912581.2793 0 1395665.389 1049886.326 2083669.832 719303.3177 827610.4765 0 0 0 982479.2088 C10234 Mahuannin D;ent-Apigeniflavan-(2alpha-74alpha-8)-epiafzelechin M+H Unique NA 529.1475 78 3 529.2737_39.5 0 0 0 0 0 0 990762.454 1708798.016 0 3034054.205 2077558.733 2716337.243 4097779.926 1374141.757 781427.9692 1930744.147 1369226.071 852030.5524 2461253.467 1376710.517 1278714.115 0 1656376.284 1221915.621 0 0 333937.1424 8103159.817 1381017.17 0 1275568.469 1125840.866 1687423.238 1670399.953 0 0 836457.6081 3216424.54 1428150.488 0 0 620795.4136 0 0 0 0 0 0 0 0 0 0 0 0 0 1664697.459 891972.4666 0 0 0 3589126.162 0 0 1902500.198 475996.3424 0 841630.905 5480754.795 0 1080831.764 823590.3609 0 354296.2038 487470.0916 0 554207.8219 0 1393557.529 865567.5864 0 0 0 0 1963996.091 413052.9585 0 0 0 189276.0373 883609.3202 0 0 0 1277965.878 0 0 0 0 0 0 0 0 821914.2461 0 0 1125564.967 657001.6852 213611.8205 0 879414.0728 3418763.615 0 0 0 0 1653808.177 1313800.737 0 577171.6783 0 0 0 2260766.957 735431.3199 589477.9985 1426431.69 2075157.355 0 0 5933487.329 527372.4334 0 0 0 0 393380.6768 1329396.153 0 0 0 0 839497.3948 0 0 0 0 0 0 883114.0461 0 1646782.805 0 2218085.656 2122644.933 812840.1407 404782.3237 0 0 0 0 2285445.412 0 0 0 0 0 0 0 0 0 2768837.242 0 0 0 0 546493.4471 0 0 0 0 0 0 0 1547208.426 2497746.608 0 0 0 0 0 0 C10009 Mucronine A M+Na Unique InChIKey=YTPWZBXRZAQHQB-FBMGVBCBNA-N 529.2737 39.5 4 529.3819_26.1 0 0 0 0 0 0 24406976.54 37546379.82 43059624.34 33881621.75 37717761.85 46068728.08 65374542.15 47050942.96 43517814.89 35514168.67 37745129.16 39112424.29 57988878.63 37680271.64 37709316.89 39377391.79 2963147.27 53926962.12 0 0 34785852.03 77329125.57 25602848.28 13580650.29 60672274 32980897.83 2482726.101 37846153.1 41582641.71 22894786.36 42556455.06 31568251.4 28793189 42738090.67 41825889.47 34457846.75 34600010.8 33944094.08 0 0 0 0 0 0 0 0 0 0 57597996.06 30146251.06 0 32301650.17 42229965.85 34592515.5 33801913.95 31804350.26 46215053.23 13526941.06 34845646.16 59464427.03 43315465.65 30344041.18 48809328.89 22153687.48 85357319.31 47262363.38 0 0 32504395.67 45755750.81 44914502.85 25798336.88 37382980.98 24668808.08 43741231.26 31830894.32 62386933.72 39162163.91 49390798.52 42158558.71 36342969.82 29386262.15 36849417.58 30521381.71 30738982.77 40467563.8 0 0 0 0 0 0 0 0 0 0 38009614.8 48605429.66 26800165.66 23537842.6 48543273.27 70396975.83 84164169.99 42948832.32 33633052.67 26992292.55 39862732.26 46267056.66 40751362.53 35580060.06 35287869.17 53367341.65 43332631.46 39672876.19 0 0 33406383.72 40088026.45 39417563.96 34428033.05 32190549.93 34121430.34 42752602.49 33527160.07 31351264.79 35470669.68 55343938.89 64739804.18 29511948.9 30630491.62 33625610.63 35223351.44 42271855.03 46843425.81 0 0 0 0 0 0 0 0 7460498.609 0 42521651.54 34531258.76 27495037.5 28495400.64 36883600.61 25717491.44 18863529.9 19687834.53 49649409.46 29793697.38 40874768.77 37089332.66 0 27028120.07 56193507.53 45344845.2 56070282.47 0 0 43240040.97 37455058.03 64083251.59 35811649.23 43014924.99 38480221.92 50133316.3 37648543.99 81135995.63 29774249.61 50434115.18 46400043.58 55811580 35171783.44 31305868.03 20108557.47 0 0 0 0 0 0 C15943 Isorenieratene M+H Unique NA 529.3819 26.1 3 529.3952_26.1 0 0 0 0 0 0 0 0 0 0 0 1558627.411 0 0 0 1442375.696 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1586609.75 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2280222.883 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 796758.7171 0 0 0 3107840.558 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2099410.675 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1022768.838 0 0 0 0 0 2907529.596 0 0 0 0 0 2552357.456 0 0 0 0 0 0 855964.1806 0 0 0 0 0 0 - - - - - 529.3952 26.1 4 529.4144_26.7 0 0 0 0 0 0 0 0 3167114.259 2825391.239 3718059.452 5199382.589 0 4724402.823 5124007.841 3519619.728 0 4636413.449 5457905.604 4833874.596 0 4063973.113 0 0 0 0 4530548.793 0 1483350.57 0 7716680.04 2716055.621 0 2923054.366 0 0 4221223.424 2446036.961 0 3660026.99 5056972.789 0 4156069.511 3365749.832 0 0 0 0 0 0 0 0 0 0 0 0 0 4708161.193 4991983.583 3780681.185 4414245.035 4764483.699 4512832.589 3045638.526 3372889.697 0 5926004.381 2493804.811 6216732.058 1719837.516 0 0 0 1488736.605 4507759.85 6431864.481 0 4190380.728 0 2693875.294 0 0 0 0 6299154.804 4920052.05 4273975.901 3654828.516 3662940.093 3161621.663 3880511.869 0 0 0 0 0 0 0 0 0 0 0 3955466.796 5329736.063 0 1832394.955 5742578 8497065.216 9706008.955 0 4444041.613 2665036.62 4561519.007 5522503.55 5361228.894 4762302.51 0 6082855.034 3814921.589 4103242.76 1797936.564 0 3833293.622 0 0 0 2950337.906 2542045.443 6447111.651 2871444.491 3740178.767 0 7573148.31 0 3107968.012 0 3605720.808 3456031.556 0 5664096.712 0 0 0 0 0 0 0 0 1381526.451 0 4666297.051 3483964.149 0 2956617.73 4120422.944 0 0 0 6386317.587 0 0 0 0 3360468.203 0 4408110.143 6935081.128 0 1530620.256 4863030.416 0 7167196.828 3737777.203 4073114.626 4294555.043 0 3485939.778 10869542.84 0 5071776.493 0 6213635.345 3732041.892 3319105.273 2375995.632 0 0 0 0 0 0 - - - - - 529.4144 26.7 4 529.7068_27.6 0 0 0 0 0 0 2473597.007 4468713.222 3219956.112 3491045.2 4053064.545 4233379.819 5798268.836 4288246.617 3852984.531 4240285.097 3679041.972 3864074.797 6609182.978 3895547.663 3449515.704 3567573.42 1806360.912 5194834.028 0 0 3609451.741 5977120.326 2681244.792 11405647.46 3999602.527 3616048.548 1142038.015 2776798.218 4292635.215 10668144.73 2999386.803 2093453.631 2209733.59 3089428.725 4658715.206 3046849.39 4067113.256 4413640.369 0 0 0 1039582.521 0 2942316.609 1621076.238 1769176.62 0 0 6323800.555 3411830.188 0 3234366.76 4305492.775 4239434.422 3431587.729 4388911.33 6330163.851 1362256.281 4260557.438 7537718.893 4124877.66 3108877.266 6000953.672 2105722.886 8328757.864 6453088.138 0 0 6264816.073 4383730.766 5367373.247 4495884.239 5080938.632 2406487.136 5145075.629 3721450.271 6728113.612 5384585.554 6445958.169 5704949.676 4044867.483 3195580.103 3123067.082 3894702.95 3340034.541 5590892.271 0 0 1337295.227 1413572.763 324431.4328 0 0 346303.1573 0 0 4633615.841 5922701.637 2368434.678 1989095.56 5208552.065 7421602.34 8938129.021 4081670.211 4620145.479 3558966.443 5321650.165 5058666.74 4366561.896 3455832.882 4164520.976 6552837.718 5465521.866 5259359.839 0 0 2206326.813 4269065.495 4839120.624 4411832.508 3392697.472 4363891.353 4464343.391 2806700.257 3896422.735 4322501.852 7469044.288 6198854.253 3234173.468 3990460.763 4007435.38 4070959.019 5138123.052 4263640.88 0 0 0 0 0 0 0 0 0 0 4227840.55 2972171.058 2712595.599 2802252.973 3755204.837 2535733.584 10344729.04 10328333.81 5033942.434 2924979.812 5054226.018 4118344.096 0 1633572.236 3786108.269 4316310.014 5322068.048 0 0 5080860.771 4253797.406 6229312.824 3584230.655 4558782.91 3823854.583 4326469.973 4768877.764 7364111.205 4270999.957 5570260.099 4970912.121 5566597.442 2598156.018 2750441.104 2250643.386 0 0 574049.1363 924435.269 0 0 - - - - - 529.7068 27.6 4 529.884_26.3 0 0 0 0 0 0 10565915.27 16484825.59 21931629.27 15775132.59 17309477 21259589.51 30512216.98 20719879.66 18491620.59 16989821.76 16467325.02 18324094.83 28393160.77 17550623.68 16893582.36 18851631.02 447728.439 27639657.12 0 0 14784344.35 34623597.73 10846298.07 0 24220337.17 12181341.13 0 15915499.08 20016154.87 10047940.06 18212773.38 12836755.56 12810321.18 20611161.53 19541945.76 16092672.9 15326127.7 15090290.34 0 0 0 0 0 0 0 0 0 0 26077084.32 13455270.85 0 17379617.58 20929603.92 16878209.34 17496015.3 16238500.04 20684946.57 7430404.786 17905875.19 25009456.2 20165874.59 15360968.54 23940395.54 10098009.32 38220947.87 22408213.06 0 0 16040552.28 23222439.18 21804308.22 11521139.64 17195539.53 12557075.59 19498780.79 13912974.35 28500060.51 16930328.8 23736061.01 18244828.73 18149392.07 14977432.85 16198929.34 14654838.63 14624781.22 18509871.47 0 0 0 0 0 0 0 0 0 0 18080345.77 20582095.26 12964044.74 11267347.45 22762989.02 31320768.11 40642224.19 18518044.74 13386134.97 11159825.79 20917480.2 21421210.37 24061894.43 17539600.33 16176382 24928022.28 20865540.03 18219073 0 0 14931587.39 18452350.29 17336604.92 15962638.73 14417197.26 17275606.85 19825377.65 17204986.8 14604300.28 17862119.6 28311470.69 26198798.08 13102724.32 14032819.65 16254899.94 14931719.07 18691151.38 21820047.66 0 0 0 0 0 0 0 0 0 0 19398838.74 15028171.41 12135263.99 12564815.84 19299186.82 11024021.04 13978739.25 13348896.37 23238057.5 12983399.99 18221676.19 17577699.83 0 13189758.08 26521136.69 20493557.3 27138046.46 0 0 20356889.32 15993136.89 30570860.99 16199137.63 18405554.44 17577789.79 21759080.94 18181084.44 39208481 19127049.05 22501286.73 19099550.75 25110099.11 16038834.99 14228948.82 9015800.154 0 0 2353363.408 0 0 0 - - - - - 529.884 26.3 4 529.9501_72.3 0 0 0 0 2255584.316 2220169.371 258910.5824 281997.5897 0 356013.3958 319760.7878 3878125.137 0 419078.2008 436424.344 443188.8452 524609.4437 255621.8372 570839.147 0 735168.3996 345825.4603 310114.1988 0 1211759.572 608810.3361 0 751210.1307 448527.714 0 1222221.807 935489.9476 794379.2831 592312.7342 373053.7689 1129121.85 1695818.608 635599.4806 339571.7416 1046114.77 599413.4401 759840.0759 487375.1594 401727.3952 492097.0485 536790.2599 0 0 0 0 0 0 0 0 436943.6437 0 55519.28946 220980.2374 430386.8728 876569.3886 270584.9367 0 1185394.216 601825.4183 0 0 0 903545.3242 1483322.385 1665049.552 0 2330559.373 0 0 2661175.362 203770.9392 690235.2709 66109.50229 438540.0796 1587907.548 394753.2803 397342.4306 877272.3814 2102926.177 0 1439100.194 972211.4895 752220.0364 189872.6674 1172093.462 278668.2758 973656.3206 742532.4384 653125.5552 0 0 0 0 0 0 270277.7976 303326.6273 542252.1385 513497.8533 977666.4467 0 649118.8325 0 0 1741377.154 1233185.411 0 1175013.365 487992.433 634480.3684 0 639255.8179 796117.992 552648.0337 578598.0023 293576.2263 286090.1738 0 624547.1343 1156015.781 711036.3986 761513.5712 649967.8975 1267321.396 0 767554.6775 578384.1939 1427174.657 0 901410.7197 565829.0826 453459.0192 497250.3788 0 0 746346.4267 756839.9728 0 0 0 0 0 0 0 0 693777.9536 0 62192.78747 372973.6568 911911.6895 340366.9582 0 0 0 1439832.144 1338952.874 0 511132.5868 0 0 1742802.855 0 0 0 1910762.886 1154977.531 0 0 1355374.234 1331910.597 1064006.279 0 0 0 1038637.566 870360.8894 1384963.372 307219.9463 222873.8701 1892805.762 793698.8341 1256758.948 0 0 0 218062.4169 - - - - - 529.9501 72.3 4 530.0395_25.5 0 0 0 0 0 0 769455.5699 694342.4501 1520625.602 1129834.097 1191688.342 1201039.808 2081978.872 1616939.43 1463094.683 1284549.662 801631.0466 861581.7668 1783179.088 1363861.682 1798576.934 0 0 1243800.637 0 0 1172968.657 1844878.906 1418268.745 4423644.707 1180087.492 941953.7537 0 1254398.783 1529917.369 7588601.42 1425345.242 709921.8308 904191.5207 1986050.653 1980925.957 1265745.911 1393069.709 1044836.33 0 0 0 0 1393795.238 0 2696675.253 0 0 0 797572.7382 998607.1457 0 1057255.693 2236304.923 749208.1201 1526423.209 1596339.893 3044549.108 767502.7234 1712648.987 1297868.435 972952.7917 1037641.227 2596654.419 1497757.445 3939339.108 1327414.582 0 0 817914.4558 1280659.969 683313.1294 1024165.734 1183734.46 2816471.741 1198912.405 957566.2476 2548986.237 2574467.549 2268890.452 787455.6884 1337739.283 652443.8013 1525207.172 2214603.994 2452628.687 3376628.704 0 0 3473778.457 0 0 0 0 0 0 0 1331393.003 746412.7965 1028409.304 2654851.47 1273424.213 1181775.226 6151612.926 1399753.952 0 1401942.848 2066767.849 1934122.516 3478905.508 1127655.274 1810129.951 3966269.308 2287825.984 1202254.917 0 0 964697.8484 1648815.26 1650740.741 1257458.696 1396032.573 1169215.414 736624.5806 1416039.391 1677852.975 1532941.41 2088282.083 1705896.085 666370.4405 553694.5379 442644.5876 1101544.443 904143.9774 2303416.772 0 0 0 0 0 0 0 0 0 0 1727162.509 776526.5746 953380.393 688133.0955 1616909.667 1211435.153 3198723.631 6281330.72 1561370.736 916672.7446 1653406.743 1251172.115 0 1157380.717 1941332.997 1825562.332 2563617.622 0 0 1509967.026 1609611.288 2211905.185 996914.0809 1375824.094 1540120.023 809457.6043 968598.384 4049658.805 906977.141 1905045.63 1498661.225 2656593.127 1178088.159 836353.4456 749630.7333 0 0 0 0 0 0 C13378 alphabeta-Dihydroxyethyl-TPP;alphabeta-Dihydroxyethyl-ThDP;2-(12-Dihydroxyethyl)-TPP M+2Na-H Unique NA 530.0395 25.5 4 530.0547_77.9 0 0 0 0 1124484.607 993275.8964 500798.7925 663977.3645 0 1132375.032 1064094.158 413202.7479 0 978645.1536 0 955205.2002 0 582630.1277 648969.5374 0 0 0 196774.1442 0 904810.3472 946811.8227 0 750236.19 1724761.285 0 0 1058803.014 806126.8524 1536674.211 978028.4256 0 896917.1916 373520.0811 335823.0886 709265.0651 1686141.086 1612907.664 1240190.21 1664408.804 772411.0904 807870.5425 0 0 0 0 0 0 62473.56505 72999.55173 687197.8854 0 704006.4034 691203.7955 574736.4106 1158339.072 906838.1507 880690.1179 0 1412119.625 868423.5544 0 601031.6863 884167.7596 0 1996616.029 1131634.175 0 140783.4644 78982.83129 991389.1929 1349111.701 1265041.769 927798.3168 832515.3485 1281525.952 1252410.485 914467.6913 1946020.908 1935503.7 1265754.405 526640.6557 664595.4718 1161086.269 996908.6698 1519811.634 1242208.834 1348754.254 1027229.17 683968.575 0 0 0 0 0 0 307418.9068 250264.8047 1132491.182 611121.7288 514828.6298 727367.6841 1164481.706 968580.2647 1362347.035 0 0 759404.1657 1666006.882 0 1001062.287 953734.2871 0 1070347.024 996956.9979 1188215.169 1879722.585 111631.1306 1147162.452 1191879.302 474272.1469 1276836.548 816700.3497 1160630.235 955035.1256 0 1321480.779 1085452.959 1218608.587 0 1246636.957 987502.7644 977359.8724 1022567.87 1153070.602 918990.5317 872083.1643 649543.2999 434980.719 0 0 0 814238.8722 0 338482.1314 382475.0518 787205.8263 666947.886 812926.7058 0 885712.5625 1292775.285 0 0 0 0 1317418.402 1743306.619 585794.1781 661059.2603 0 0 918766.6289 387425.7514 387102.6707 1449060.595 913429.7518 0 0 0 877011.0886 2161346.023 719024.1791 0 2695006.136 1297057.499 823200.7949 412864.1678 1395236.504 1257513.294 1565013.842 894996.0156 720191.0832 0 0 0 488159.9458 C00501;C01219;C02200;C02467;C12211;C19794 CDP-glucose;CDP-D-Glucose;CDP-4-dehydro-6-deoxy-D-glucose;UDP-glucosamine;UDP-alpha-D-glucosamine;UDP-galactosamine;UDP-alpha-D-galactosamine;UDP-kanosamine;UDP-D-kanosamine;UDP-alpha-D-kanosamine;CDP-1L-myo-inositol M+H-2H2O;M+H-H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple InChIKey=CGPHZDRCVSLMCF-JZMIEXBBSA-N;NA;NA;NA;NA;NA 530.0547 77.9 4;4;4;4;4;4 530.2076_100 0 0 241627.5989 265715.8037 1834674.6 1770909.04 261972.7121 20252.55583 950373.7539 721977.9347 834251.473 1029453.271 1549727.342 345989.4272 707675.8045 869469.9831 412673.1247 0 535254.3109 0 323932.1842 1202640.212 279346.7581 617901.9485 1645936.092 1689224.788 470113.6181 663932.3495 78280.91525 953673.7797 0 862668.8606 1075209.314 0 0 1202248.301 855037.7728 924218.8832 329836.3176 606990.6706 506865.0064 613044.511 130255.0166 290397.4076 1217594.204 1324563.899 190393.7848 205959.5503 576910.0115 0 204049.9817 267303.6411 590626.9213 599881.28 889846.1523 0 121859.3987 69820.36559 223898.5366 1173719.765 0 338857.8325 1920912.472 89317.81224 0 525006.1465 44814.06197 0 1408707.547 935914.7826 272034.7464 1834679.456 583797.5014 595409.5989 1870103.881 300994.4038 683449.2076 0 416380.343 849297.8394 526579.3614 663796.0022 396983.9572 1230195.577 0 1015506.435 730566.4742 832928.0691 544240.5224 921361.5025 233724.8788 672360.6469 1301790.401 1007144.954 101398.2276 158253.278 1068550.346 638331.0408 283891.2033 302972.9232 392473.9389 403943.8525 474770.3814 236652.1643 569084.5679 209888.3394 468127.3656 373232.0712 231530.761 3532914.97 1642189.53 317508.5241 1160856.234 217199.8165 386736.9023 197425.5092 463461.4477 510257.0643 255168.5831 214892.8556 415976.9873 529624.5545 0 325820.4053 1194119.15 613033.7126 252025.9416 390151.5872 780492.6201 1012183.293 586488.6871 486550.6074 833326.4345 199648.0285 739493.9395 404905.5715 453574.294 286083.3569 0 499054.6185 1064192.658 850785.4616 217915.2822 279047.6669 0 0 161191.3157 200839.1088 468261.9665 372654.5864 151108.4189 316293.6688 0 220232.2643 683633.1562 679599.0172 238381.601 1420856.139 287737.9199 1072846.697 867661.953 427993.4894 1169473.028 262432.0303 0 1259349.038 325747.9163 188698.7031 200164.5057 637467.8756 710073.8006 0 14409.68068 803843.025 861246.1769 1613842.268 865860.5604 74834.76053 428870.596 802196.6502 628348.7852 644539.2606 929897.0035 0 684605.5406 1118256.495 1435174.759 238906.0881 189838.3596 0 0 C12564;C17963;C19966 Aripiprazole;Colchicoside;beta-D-Glc-(1-4)-alpha-L-Rha-(1-3)-beta-D-Glc M+2ACN+H;M+H-H2O;M+ACN+H Multiple InChIKey=CEUORZQYGODEFX-UHFFFAOYSA-N;NA;NA 530.2076 100 4;4;4 530.2435_94.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238115.3735 0 0 347660.8472 0 0 0 0 0 0 0 0 1809687.682 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257368.7853 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151056.8355 127249.7046 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 691074.3489 349017.2483 0 0 0 0 0 0 145795.7884 134868.3325 0 0 0 0 0 0 0 0 0 0 0 57844.63926 0 0 0 0 0 0 96649.89728 138892.2179 1282827.027 0 0 0 0 125729.0057 0 0 235453.2744 0 0 0 0 0 0 136141.3186 0 201470.4925 471188.3017 602524.1874 0 0 0 0 0 0 27495.55201 436460.5579 185612.4351 0 0 0 198093.0351 429040.4736 0 0 0 2057087.47 277132.3786 635286.4461 861447.904 0 0 444033.4269 0 0 0 647844.3933 497120.3797 163466.2933 118508.9187 188893.4865 740105.3425 453515.6272 604043.8854 806105.9445 370434.651 503534.4723 433192.3977 783801.2885 372149.1818 273148.5176 214430.4937 713676.4546 552081.8098 0 0 0 0 C08768;C16717;C16718 Ichangin;Limonoate D-ring-lactone;Limonoate A-ring-lactone M+ACN+H;M+ACN+H;M+ACN+H Multiple NA;NA;NA 530.2435 94.5 4;4;4 530.3457_69.6 0 1176371.493 12369884.9 12268258.23 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12707888.21 7695966.981 1717731.663 0 11300583.65 11601639.34 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9779695.846 7322379.351 0 465045.3614 12053174.57 14463576.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10298607.5 9584260.204 715397.1027 1934334.675 12682729.04 12674944.99 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1218220.476 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12597902.24 12045786.41 2355675.279 0 C12539;C13931 Benzethonium chloride;JSTX-3;Joro spider toxin M+2ACN+H;M+H-2H2O Multiple NA;NA 530.3457 69.6 4;4 530.3544_30.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 39920965.26 0 0 0 0 0 26846325.4 0 0 0 0 0 2002406.993 0 0 0 0 611717.7744 0 0 0 3996404.631 667415.7628 0 0 0 0 0 9426411.807 0 0 0 0 6235447.336 0 0 10846614.16 7425621.528 0 8432752.334 0 0 11724647.01 0 0 8133652.386 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1077386.328 0 0 0 0 0 0 6150404.962 0 0 0 0 0 0 0 0 0 0 0 0 0 9891669.727 12955321.9 0 0 0 0 0 0 6097398.854 0 0 0 0 0 0 0 0 0 0 5163953.886 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6774597.913 0 0 0 0 0 0 26462095.81 10978608.03 0 0 0 0 0 12653652.58 6055395.226 0 0 0 6554290.966 0 0 4272837.501 0 12254007.69 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C12539 Benzethonium chloride M+2ACN+H Unique NA 530.3544 30.4 4 530.3724_28.2 0 0 0 0 0 0 0 7032527.545 0 7213632.077 8058299.666 0 0 6888666.612 6803426.737 5942075.22 0 5494840.449 7386512.233 6567590.178 8122854.71 6490310.389 4833164.359 16003878.72 0 0 10530197.82 12660066.41 5423978.577 77248386.72 0 0 7463895.589 6324923.194 6607113.81 62353746.05 0 5537157.16 0 0 9786008.494 6070405.92 5768218.117 6863410.089 0 0 0 0 0 0 0 0 0 0 6922383.912 936816.4818 0 18654068.98 9505371.797 7282738.584 9158873.841 10480823.07 25932779.92 0 12487102.93 14918502.52 17735195.96 9276067.838 5985985.228 8552933.076 32086461.77 10492803.38 0 0 14278858.18 22820297.36 27913529.66 9283276.736 17485797.95 0 14387792.92 11625848.98 28668823.92 12082463.57 23097111.42 0 7860066.79 9123096.864 11765519.24 0 2392210.075 10334222.87 0 0 0 0 0 0 0 0 0 0 0 2461959.819 0 11743626.16 23197894.7 28692155.97 47317425.35 2479722 0 0 19452012.16 20266969.62 39755148.27 13863571.75 12817644.42 25521689.85 5741578.462 11819203.81 0 0 0 0 6937393.416 0 0 0 0 0 7063810.867 6395337.451 27187324.72 30245782.49 4306621.454 0 3639866.128 4264814.259 22759143.22 14112553.57 0 0 0 0 0 0 0 0 0 0 8671272.199 5338660.115 4481046.626 4817508.477 7610373.559 3876524.863 72412585.39 80337544.99 9530395.002 6742187.697 13065601.96 10410346.97 0 3754785.401 6714024.439 8881927.797 14754339.51 0 0 8228970.229 6044507.193 12071076.45 5338861.133 0 12579706.64 14859265.27 9965667.003 14006310.17 9781223.446 8922401.712 6386962.153 8756877.5 10789671.12 3910229.399 4436365.697 0 0 0 0 0 0 - - - - - 530.3724 28.2 4 530.3898_27.4 0 0 0 0 0 0 7334160.441 15957375.25 15872444.21 12442665.46 20307559.12 19183090.17 22272338.59 14008112.08 15353471.13 14345913.41 11047869.08 12872160.74 20607399.39 15787711.81 16903409 17830490.65 0 30254474.21 0 0 20103742.17 38105250.41 12354910.42 0 17172733.81 16655252.09 0 15449538.36 20950895.49 0 15057098.32 8857978.442 9885535.876 18741306.72 15786499.73 16706073.53 11670271.84 14520141.59 0 0 0 0 0 0 0 0 0 0 16768545.23 8523815.776 0 20346999.66 17051233.38 9461985.783 11524045.3 14015789.69 20756211.26 7636164.835 12475927.62 25104597.4 19741442.4 11441637.44 21951561.26 15279357.67 34181216.88 24484797.41 0 0 19026781.52 24893225.93 25758453.97 13167085.96 19401505.58 11786730.1 15473533.75 16384169.82 26389033.34 14415534.51 17288227.25 14808913.94 14248618.66 16316874.23 14102431.88 9122788.581 11392728.43 19256590.18 0 0 0 0 0 0 0 0 0 0 15393955.19 19758003.44 11329882.24 9932728.692 19169692.45 33969430.42 34322595.53 17234866.07 13872936.32 11116062.16 15406564.89 21816503.69 22305769.41 15736761.09 16906952.26 26051314.93 16681696.35 17263463.46 0 0 15343696.32 16198397.07 17220604.6 5381098.628 14343945.92 14885613.1 18834983.43 13840284.71 13971683.76 17067745.57 25188906.92 27427582.29 13300628.83 13763095.41 12058029.85 16459990.46 18891485 20521384.41 0 0 0 0 0 0 0 0 0 0 19440953.31 14405122.29 9428448.792 11211703.49 17487403.04 9247736.157 0 0 27296082.16 12633622.01 18718882.06 16983532.13 2850900.051 12308932.81 27913630.37 19672741.77 25412777.94 0 0 19951721.9 13832223.7 19870413.58 18133827.12 21794693.59 21924290.46 23029797.28 17718890.4 31015626.57 22807147.31 15803521.09 15837143.36 19011345.57 18299543.61 11521227.55 9054868.29 0 0 0 0 0 0 - - - - - 530.3898 27.4 4 530.5352_58.4 4957685.323 481294.7683 0 0 281398.5397 64260.10021 0 3914572.726 0 0 0 0 0 0 0 0 0 0 0 0 0 37346.06847 0 0 2274741.556 0 0 0 0 0 0 0 0 401473.8996 0 0 0 0 0 0 0 0 1971357.087 0 114142.9782 0 730690.4509 1772416.41 953490.7813 2706662.765 0 28901.43117 0 0 0 0 0 0 0 0 0 0 3851496.176 0 0 0 0 0 0 0 0 0 0 0 3445186.641 0 0 0 0 0 0 0 0 0 0 0 0 547424.5454 0 0 0 0 0 1997015.381 866030.1513 0 3690859.162 2275219.84 960634.8616 443251.813 0 0 647114.2632 105865.5071 2387227.552 0 2518011.498 131379.4647 0 1218957.093 0 0 0 0 0 4381419.323 0 0 0 0 0 0 0 1020229.186 425035.7561 147964.8939 5380803.484 0 0 1354431.121 0 0 6391371.697 0 183957.8485 507923.9143 175480.3315 0 258103.3723 160044.7318 0 122977.7401 549832.7285 421052.1341 1607955.976 1744468.332 464387.8482 255535.2594 0 0 0 0 0 0 0 0 1296475.677 0 0 0 1041330.993 1301903.543 0 0 0 0 0 0 0 984688.7535 0 0 0 0 1726966.386 252464.7299 545331.4464 0 750614.7349 469014.3158 0 0 0 100400.1815 1497279.605 1520741.41 0 292491.2913 133341.6755 1350128.194 4335273.082 - - - - - 530.5352 58.4 4 530.7624_70.9 0 0 0 0 34839.14253 86647.37205 83070.86643 95584.63223 163986.8827 51708.37654 315449.957 111486.722 170113.1131 109250.2469 105763.1961 200957.6292 164541.6288 178817.4115 159432.5909 103142.1393 122415.3785 155430.4112 57997.81719 0 0 0 926719.4842 84974.28306 95484.11413 0 0 131108.6136 43343.98523 0 133399.0354 0 121212.6383 0 116945.0444 174723.5643 0 166546.8279 197936.0805 163976.7677 0 0 0 0 0 0 0 0 0 0 201782.6303 9357.44665 121189.5853 341247.4046 256847.7158 198174.6143 153991.2179 241558.8258 333636.1941 39995.20435 496984.0818 0 134912.3014 201876.8812 0 380930.1282 67030.39858 0 0 458472.8729 0 61377.42473 51374.37171 181930.753 76550.51336 0 32603.91249 179932.7907 0 340896.106 140306.9292 206780.7815 20610.16728 217543.5535 0 247997.4831 39857.33328 0 0 69587.63445 0 0 0 0 0 0 0 0 185944.8369 79154.78101 0 16615.90186 453529.0619 466986.6356 366698.1767 0 276950.6064 0 0 0 103418.6588 93427.71392 455499.1226 0 0 13708.95342 0 0 159490.1997 0 0 14386.19559 203059.8069 175502.7579 208140.205 0 0 0 273248.4934 0 0 187073.2132 0 147918.3019 288283.0533 242179.7382 97537.68679 0 0 0 0 0 0 0 44471.17683 83458.59684 108993.5449 140548.8131 55333.35864 114307.1932 82674.806 151296.0726 529568.152 0 0 132567.7557 0 0 0 127883.1563 0 108997.2412 146210.7569 69145.71912 157012.2852 103692.3297 139184.8659 0 103870.7619 94692.42825 67868.46767 164686.2109 175663.6511 187799.052 137923.7439 95080.54333 174908.2548 165587.2763 85174.70396 66560.46945 70356.9406 107276.4297 107843.649 0 0 0 0 - - - - - 530.7624 70.9 4 530.7674_66.8 0 0 0 487287.3177 1086782.258 4314205.616 5588210.929 4953264.937 5360668.116 4462820.763 3675936.419 5519443.371 4607496.255 2788236.011 5690632.471 5466564.964 5311629.549 5660777.011 6419558.356 4807661.844 4379470.811 7765009.828 2121343.525 4759905.538 4814378.088 4668133.315 5317768.099 2480243.783 6837030.6 5691044.718 3708485.836 5537301.071 5759159.446 5929324.053 5573204.04 0 2036280.234 4658414.889 5105941.495 5973870.133 5095310.092 6287801.278 3823005.686 4303765.437 4938876.693 1851866.321 1420570.548 796445.1721 0 0 858323.2837 510509.344 1569950.029 3297447.772 3323136.855 6484577.989 5950021.912 6498849.937 6097734.968 3696455.725 5858403.313 5448810.993 7473830.071 6265191.319 6731239.446 5671045.823 6099562.581 4118277.687 2837189.705 5568482.717 5636623.874 6327190.743 2982585.588 4533889.275 5108162.963 6137289.594 4330270.147 6349677.572 5390547.833 3919863.808 5051175.564 4894732.06 5808630.205 4781180.6 6247659.363 5328332.507 5420189.989 6023687.031 3792775.194 5335240.18 4129775.257 4215450.184 2479515.004 2928171.482 585034.142 821686.6696 0 761418.9276 1081242.453 767947.2232 2153353.261 4361642.611 7043308.645 7324412.941 4205178.624 3984232.758 6655101.806 6610974.738 4456745.079 855750.159 4679396.389 3728689.777 6031905.182 5087473.722 5665392.325 3220226.087 7164825.314 5320342.278 3249056.633 4649591.632 3002707.502 4473085.985 4604439.528 5306154.08 5084271.712 4822367.997 6004923.047 5763926.338 5011037.018 5419996.42 5912213.642 4573979.942 6085769.441 7851756.518 3563195.238 5521987.225 5310220.78 5286517.057 5986481.571 5761853.639 3876490.468 3090813.751 708109.1591 830434.4459 989288.8732 0 1968890.895 1382279.514 5749339.693 3169219.519 4513577.82 6573751.151 5855168.712 6818047.073 4437464.462 7715862.491 8487160.245 4934000.507 4206579.238 5202185.644 5546410.577 3951506.182 3025245.755 2119996.879 0 4167595.081 5845384.756 3941675.048 4352019.355 5781339.104 5861873.537 2817380.803 4115453.936 4805264.267 4723749.936 3721768.6 4814481.741 5755852.662 4446633.011 4705649.425 5122811.084 5102623.571 5788018.069 2786953.632 5757801.975 2510100.554 4344036.888 1842316.967 1942962.03 0 1661759.866 - - - - - 530.7674 66.8 4 530.7868_71.7 0 0 1885346.755 1759205.376 1837479.975 0 0 369409.9318 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2877639.696 0 0 0 0 0 0 0 0 0 0 0 0 1354858.301 0 0 0 0 0 0 0 0 5993695.131 4594231.859 1312717.552 0 3504495.146 4004266.189 0 0 0 0 951075.0404 0 0 0 0 0 0 0 0 0 0 0 490224.6049 0 0 1020778.897 0 0 4809718.825 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1374305.554 1464659.942 3331569.439 618407.7472 2340714.752 1479713.784 0 1553334.954 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1138291.833 0 0 0 1255861.132 0 0 580177.7885 0 0 0 0 0 0 0 0 0 0 0 1115947.137 0 0 0 0 0 1939079.144 1949376.56 1277359.931 1430846.622 6063236.759 2304454.897 908587.2489 0 0 0 610252.273 0 0 0 0 0 679911.7434 0 0 0 0 0 0 0 0 0 0 0 0 0 2086819.64 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1670972.364 2452971.693 1174827.423 4181630.478 C00306 Bradykinin M+2H Unique InChIKey=QXZGBUJJYSLZLT-FDISYFBBSA-N 530.7868 71.7 4 530.8139_59.3 3927352.881 5786334.431 3961437.861 4195442.396 1325991.499 0 1013578.198 868162.3644 0 0 0 0 0 0 0 0 953323.7737 994640.9011 0 0 0 0 1467443.621 929352.7248 0 0 718839.1748 0 0 0 907739.3464 0 366751.2845 0 1098530.269 0 0 980277.8491 0 0 884305.2759 0 0 0 0 0 4650244.035 4687856.851 5160850.869 4421756.415 6969349.94 7155012.177 1514233.687 1605235.428 1470776.638 1533308.815 1671703.393 2436616.486 1572208.48 0 1843091.977 896946.0546 0 1424288.362 0 0 0 1422433.95 588473.4492 0 1707782.157 1152330.165 1288708.92 1150969.868 0 0 1673234.819 0 0 1514886.577 908869.0395 1421958.612 0 0 1096087.573 0 1104153.994 0 1220433.979 0 1144166.898 1215928.642 1078002.979 1157949.237 6828409.355 6930990.178 3890671.19 4042203.851 6949513.952 6469359.466 2175042.463 1716846.157 0 998829.9553 1139433.313 1194742.694 0 0 0 0 2531586.001 1075946.315 0 0 1199477.75 1236729.738 0 1597372.935 972121.9559 1138659.524 2376546.406 2180007.522 0 798971.9596 1745235.502 849225.5621 1057699.833 0 783782.2119 0 0 1505803.083 0 0 1434430.552 931290.4369 852246.5417 0 0 0 1280190.361 933320.9663 6699316.436 6855059.023 4782207.049 3768977.499 5923004.36 5897282.592 1578911.639 1216009.728 0 0 1581170.835 936904.9567 0 0 0 0 1064684.72 0 0 0 0 0 0 587409.5306 0 2269733.181 1279968.177 0 0 0 1565001.87 0 0 0 989817.4015 0 0 0 0 0 1253634.984 870715.13 0 806022.0307 1191726.307 5645245.075 5521817.184 4461164.511 0 - - - - - 530.8139 59.3 4 530.8681_71.4 0 0 0 0 198906.4205 375575.3818 196425.594 115942.2248 143130.7171 0 0 366750.4612 471384.8244 0 156930.0491 472059.5471 142465.6732 135080.8257 377565.381 257482.3476 0 190124.7608 0 358537.9384 230575.8573 350925.7882 154812.467 350800.845 98085.17153 0 154233.5048 126424.4026 123808.3675 146554.7769 249540.535 0 295355.6838 207529.7015 161354.9743 120789.4933 232177.3887 24721.51206 0 136475.2917 386410.9788 117326.8653 0 0 0 0 0 0 0 0 238779.5194 325209.3918 233243.9317 294486.9525 234794.3613 280806.1589 154533.5873 243368.1517 552920.2081 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44794.94852 0 0 14718.77722 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 91510.70931 0 0 0 0 0 0 0 0 0 0 109501.8945 0 0 0 0 0 0 0 0 0 0 0 0 0 150116.8773 0 0 0 0 0 167913.2473 0 0 0 0 0 0 0 174595.4192 0 0 0 0 0 190916.4367 0 0 0 151818.2889 0 0 0 0 149087.6743 0 0 0 0 0 0 - - - - - 530.8681 71.4 4 530.8732_28.3 0 0 0 0 256022.0258 277288.4148 547930.8783 885556.6018 835667.5468 822293.0008 842718.7679 1065799.039 804481.2081 729211.995 609311.6465 587621.749 504585.6359 610534.1611 869673.8393 717982.3856 1029816.564 863864.4135 576277.0278 1086564.033 380972.1191 270243.3024 783807.2729 1136949.043 686191.662 27399232.62 744737.7771 795636.3039 860515.6705 623992.1297 792227.8096 29014466.33 831166.1581 676337.4769 609745.9408 895738.7507 677144.787 1156412.013 1042392.868 646500.4095 214531.9359 452078.4068 1246720.885 674355.3769 0 0 0 0 0 0 2924121.464 0 901704.6339 2567165.036 4007510.536 1270621.384 1306836.281 1730830.654 3280417.024 0 1666065.537 2681563.479 2752522.927 675274.9875 1598431.411 837949.1773 4885472.643 2537640.996 0 0 1541787.285 3125450.345 3589037.387 1296948.603 6761767.593 3350899.178 1729695.988 2635080.643 5914376.775 3403078.071 2106936.535 1734042.335 300326.5009 1653432.108 0 1792775.715 1918377.453 3745255.87 0 0 0 0 0 0 0 4354878.217 0 0 0 1340162.624 521354.3761 459385.1773 1189091.218 8323829.018 5191191.397 1316139.112 1834098.423 3885575.238 3206880.264 7817177.357 5920240.37 1896903.43 3092168.319 9154994.199 2883772.058 1048857.096 0 0 1813441.3 2259483.487 982545.3132 1556714.346 892763.6055 2983538.597 3570784.588 520428.1126 701459.0767 3313305.046 5766619.569 3841694.952 0 1807033.438 329902.9477 1489926.406 1812183.607 2158685.756 0 0 0 0 0 0 250116.5329 987916.0201 0 0 2242586.649 127183.3717 0 229760.8809 399780.0818 0 22719192.81 24454594.09 2423383.916 0 3242183.445 1067761.088 0 0 0 861146.5375 2169928.029 0 0 1030549.261 946929.4254 1040496.734 201875.1407 1082566.365 1210420.961 891670.9524 1126133.291 1264185.727 602682.3612 728863.4995 429436.7079 534973.1201 670309.2794 0 0 0 0 0 671532.416 0 0 - - - - - 530.8732 28.3 4 530.9496_69.4 1317198.095 0 1541950.883 2633646.368 2093098.748 2965249.502 1146093.356 1331829.998 1525149.183 1690891.557 2431330.113 1149532.861 1186708.159 2083167.472 1263604.268 1936811.171 1656193.317 1535463.405 1323268.062 1265585.87 1736730.232 2921138.035 2155830.171 1805772.233 4626030.962 2440268.668 1364942.234 1305700.697 2881206.208 1585063.529 1799344.173 1910087.232 1662994.834 1771094.779 2057161.527 0 1754514.035 2099971.206 1483918.053 1968991.235 2094109.091 2658175.432 2545271.386 2560181.404 2525091.634 1988021.248 0 2884566.639 2187947.088 1922915.108 1863435.906 2053551.372 2511753.788 2696885.06 1651225.385 1497189.946 1467627.83 1542786.861 1486878.895 1239197.527 1487943.805 1697270.723 1960370.019 3785755.697 1833505.744 1549618.206 1112108.656 1842143.86 1006420.667 1634682.553 1491064.31 1995929.705 2624431.186 2725601.863 1543075.298 2233570.768 2104915.876 1797916.061 1814459.277 1535918.595 1795810.085 1471618.262 2109193.591 2116271.839 1839050.66 1369440.746 1466252.177 1881804.353 2247116.161 2599722.89 2417500.218 2464988.511 3598239.627 3005725.489 2276467.911 1144385.927 2169290.818 2567854.156 1046039.951 1694649.612 2502178.888 2590608.083 1943055.607 1256237.374 1232592.632 1944137.93 1519457.212 2568167.472 1691953.859 1032808.914 1623723.156 1391687.301 3050187.787 1447329.14 1561134.429 1715173.533 1694787.645 1935078.043 1740100.792 1041344.551 2399813.408 2567079.892 2107663.361 1767682.667 1367290.692 1564009.807 1919299.799 2566234.327 2286137.467 1966287.622 2462254.047 1607281.257 1717170.438 1759334.883 2472656.326 1877845.628 1884402.643 2397751.143 3034185.125 3584719.292 2941593.006 3567549.293 1971924.113 2204818.788 2324720.373 1657755.221 1229276.856 1670069.323 1823430.308 1974688.535 2550796.48 1146509.481 1721255.266 1535681.791 2152032.075 2248792.747 2035246.34 1980943.545 1298967.762 1354633.876 3463858.403 2928154.44 1597368.554 2130593.671 0 2353856.534 1882663.931 1721968.999 1725856.322 2637928.93 2738349.049 2261052.659 1628683.899 1417646.211 2464187.868 2431845.229 2407959.474 1300427.187 1081223.482 2656888.025 2409471.237 1961663.941 2304240.712 2056830.408 3298063.82 2366961.254 2479450.462 1198675.476 1515448.999 0 0 - - - - - 530.9496 69.4 4 530.9772_74.3 0 0 646980.7763 0 1529130.494 1799449.875 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1485653.774 1499067.889 0 178850.4505 0 0 0 0 315490.9315 244304.2947 0 0 0 0 0 0 0 0 0 0 1434372.142 1802368.278 0 0 287735.3664 1910588.242 0 0 0 0 0 0 0 0 0 356975.3624 0 0 0 0 654994.2363 0 0 712271.4632 256003.3658 582939.5221 508926.0901 556297.875 0 0 741856.0081 0 609012.5817 500906.4041 617181.7268 774047.2483 891534.6361 818560.3467 0 0 576031.6189 2341538.611 575405.4978 584818.5283 603845.1539 641727.4109 434715.3079 0 1489533.994 1950971.127 0 0 0 1240515.713 716280.6526 1022828.671 359916.7417 399028.9271 0 483745.0476 661623.0308 546833.8597 0 2920475.43 942804.7196 0 420849.1826 429950.8366 0 579940.9746 230280.6238 776071.8499 452076.1423 0 459629.3698 858666.3621 200162.3008 338836.7451 1170340.95 703183.4331 572627.0444 729583.2151 741529.7592 708838.181 2054221.367 0 947664.5043 542001.0229 908953.0341 472431.2403 1363444.228 603765.615 546969.6771 538538.4869 0 945224.3717 1306004.774 0 352802.4955 419702.2798 0 230971.2021 0 0 332250.4701 286662.5218 489992.888 184674.5101 0 198019.1464 448316.3116 521103.9608 0 0 0 0 1238025.563 1520891.736 658690.6487 548711.0082 0 744499.0492 0 336288.3171 359546.1592 1221626.959 536604.2586 729322.0327 302113.4671 479159.0398 1200103.547 2248689.596 1609104.522 408588.9314 2154911.752 0 1107961.881 448569.8656 845116.9638 822679.0972 0 827280.4981 1000673.988 0 0 1645037.196 375599.7481 C13127 Bropirimine 2M+H Unique NA 530.9772 74.3 4 531.0419_60.6 0 1502395.913 0 0 2570308.318 924803.5667 687539.8833 1517396.547 0 0 0 0 734054.9288 0 820571.9819 0 1216842.331 1362028.345 0 0 0 0 2640675.127 1431264.743 0 0 1158328.068 0 3172674.79 0 958816.5882 521544.7556 1001271.411 1383411.083 1138130.191 0 0 1211579.621 786357.8377 1123759.835 1004144.255 1945949.288 0 0 2008493.715 3026637.546 0 1014226.984 1139060.265 1604664.941 3426665.929 3982692.737 3061149.231 3078140.562 756455.0088 463082.0165 0 896976.1816 860608.4349 0 670337.745 1032952.763 921544.0347 879787.1161 636267.9353 937866.4973 0 0 880991.6139 522019.6633 994370.7661 666112.9577 2263825.199 2679394.072 1345723.879 554065.4072 994310.3603 0 0 787056.2048 0 989471.6048 0 1284828.235 1225040.345 0 0 0 996512.6547 1963794.985 1121439.381 902654.9552 1793152.402 1454428.189 4099042.784 3664459.301 1323641.787 2508018.707 2726655.876 2557080.522 2067404.56 2324432.705 0 611648.7436 828537.4923 855787.6397 366508.0304 0 0 896108.455 4831712.496 0 0 0 0 1187728.003 421728.9664 620717.8077 491635.8763 1605711.659 2039998.169 1801043.955 0 1177620.461 956817.5924 588027.2917 876889.5225 1407616.696 0 0 961407.0379 815673.2614 727216.923 663950.4536 0 649237.8884 0 754485.4798 552012.3859 1136025.621 1278402.91 2494925.696 2675812.914 2348802.333 1372003.493 1615212.502 1510164.268 1508397.373 1975821.048 1607913.7 1376800.467 1303374.272 1333544.162 1604737.034 1286398.18 1140674.759 3832871.208 2499809.614 783186.9239 0 0 0 0 939558.2028 0 2165586.197 0 2036919.097 1946495.004 1116115.977 1699678.649 0 1347368.274 0 0 0 1450271.919 1230399.417 0 510420.5303 1291006.423 1806676.042 1653329.611 0 0 2378849.868 1181243.179 1761737.804 1354161.015 1446365.373 645408.6644 C00029;C00052;C03733;C05923;C06148 UDP-glucose;UDPglucose;UDP-D-glucose;Uridine diphosphate glucose;UDP-alpha-D-glucose;UDP-alpha-D-galactose;UDP-D-galactose;UDP-galactose;UDP-D-galactopyranose;UDP-alpha-D-galactopyranose;UDP-alpha-D-galactofuranose;UDP-alpha-D-galacto-14-furanose;UDP-D-galacto-14-furanose;25-Diaminopyrimidine nucleoside triphosphate;25-Diamino-6-(5-triphosphoryl-34-trihydroxy-2-oxopentyl)-amino-4-oxopyrimidine M+H-2H2O;M+H-2H2O;M+H-2H2O;M+NH4;M+NH4 Multiple InChIKey=HSCJRCZFDFQWRP-LPTOLDDLSA-N;InChIKey=HSCJRCZFDFQWRP-ABVWGUQPSA-N;NA;InChIKey=CRXOALRUOMUPMC-UMMCILCDSA-N;InChIKey=ZJYBJXKSWQPKFW-UHFFFAOYSA-N 531.0419 60.6 4;4;4;4;4 531.0533_75.9 0 0 1247245.346 1437503.23 3325296.745 1505576.306 259887.0815 0 0 739535.4557 910211.0288 0 0 0 2471379.069 1697398.469 0 0 2662903.218 0 2390912.953 1759010.386 0 0 813874.5254 0 0 430119.1837 2823601.465 757337.4917 0 2225740.821 0 0 1588880.423 0 1454195.701 0 0 427448.4168 3321748.505 1087832.419 3797412.742 2298112.263 2943881.846 4295722.754 0 1113258.556 0 0 0 0 0 0 2190330.505 672657.6627 0 0 0 840032.0868 0 0 1058853.127 0 0 1046993.824 3318220.764 2614526.767 1350344.154 900712.7012 0 0 0 0 1401641.812 1383656.682 0 0 0 2232846.74 1403528.203 1476467.243 1561680.388 2945555.931 1346437.38 1540620.407 1931980.595 1242612.446 1291807.223 1179717.233 1009087.461 1167155.189 2958697.238 1748032.226 0 0 0 0 0 0 0 0 1407495.503 487290.5584 1251778.785 718171.1442 1443903.709 1418104.801 1050036.224 0 0 1535759.004 4158142.43 1291573.242 0 1072960.885 0 0 2608973.237 2184730.229 0 0 2611393.704 0 0 0 1729434.265 1040768.395 7502933.167 550117.1142 1712621.769 979948.9604 880647.4254 0 1350636.706 2448399.411 1976600.556 1238395.515 3455058.885 1079436.259 1633186.733 1023925.401 0 0 0 0 0 0 0 0 1903490.401 600614.7923 529818.8357 0 1813707.941 1390409.05 0 0 487759.18 1544539.526 1811084.106 2255687.269 1081794.239 1129578.052 676229.9255 1845195.588 0 0 0 2982679.095 1647027.106 2740689.193 0 1054782.079 877143.6522 3245506.745 3807098.131 0 5117506.639 1915285.456 1459157.105 0 1204567.63 2066492.946 2731183.231 1205166.951 0 0 717166.998 0 0 C12048 Griseorhodin A M+Na Unique NA 531.0533 75.9 4 531.2745_25.4 8306548.3 9296903.159 4451748.612 3652179.26 6865960.084 7115338.726 12038159.66 19569286.13 18244404.87 19950525.06 20014046.03 11521980.79 15636831.03 19394857.6 13280700.84 24344021.83 12179480.41 11759578.73 19203384.03 13520607.76 20417929.42 10839238.72 22546657.69 10704162.38 6822364.82 6866937.418 17261415.56 24368663.77 15222561.17 6195380.215 14396113.06 21338675.34 19436694.7 21300791.76 18051340.84 7002101.591 11538008.42 21523760.69 16443802.71 12148817.74 11594772.59 24699779.25 9606353.15 15416395.87 6645640.468 6748599.261 2936665.336 3149529.654 8029174.145 16282709.3 3511812.148 3455256.503 5435653.973 5629839.773 25127606.53 27113194.82 13889581.97 12283590.61 9307230.022 19465608.49 13451779.43 11094152.92 10298001.37 13345978.61 12828240.1 15922480.58 13848706.47 22980059.46 17248165.48 14068563.69 16290597.81 17274152.37 5322513.049 5425630.829 12425093.64 21100316.61 11041186.23 26099540.87 17089239.29 13295736.7 18673483.08 20910112.34 10345310.1 12013365.93 8813261.863 21499670.81 9228416.655 20129648.59 18277376.25 15610361.67 10830484.47 13359888.33 5448727.876 5326079.383 3896303.224 2147799.671 17137873.61 20937080.08 5675995.627 7850790.664 5208650.328 5215276.775 16256062.85 18330694.2 22665161.06 25367414.54 10045954.49 8022691.769 8625048.326 15643997.96 14317837.2 12717946.83 12078157.81 9544366.834 21824598.21 18245318.13 14207744.59 12504264.76 19050085.43 10283351.57 5808997.797 5714949.239 20644966.65 18078115.84 17759901.6 15346683.44 19626879.28 10980798.94 12931916.62 14397482.76 12558719.43 30783846.31 8443089.336 7866995.349 15901337.73 14416732.76 17323633.82 10054526.3 19656908.51 11278937.38 5485470.485 4854567.756 4054030.934 5525564.768 22011020.33 14222642.32 7343445.724 9252321.959 9004016.088 9610849.391 17301545.39 14803958.53 20718150.97 17959291.19 6437277.016 19893202.46 5309006.917 4064953.185 18898663.76 19413753.08 21957784.61 14796079.52 10409648.76 14783296.69 6951137.31 22974435.14 9414826.156 9522338.292 8709250.751 7721189.662 19423776.64 14331091.53 12038889.85 7791060.53 15724652 21429456.17 10768141.13 8817893.891 14367478.43 16839719.3 14956939.81 8187122.762 19000664.52 13424333.03 31198869.13 7505110.434 7890457.491 8955731.468 9089546.525 13679152 22825238.51 C00397;C04300;C05503;C06068;C07616;C08176;C09121;C11237;C11339;C20379 Tobramycin;Nebramycin factor 6;3-Deoxykanamycin B;Estradiol-17alpha 3-D-glucuronoside;Estradiol-17beta 3-glucuronide;17beta-Estradiol 3-(beta-D-glucuronide);Elymoclavine;Dihydrolysergol;Amphenone B;Hydrocortisone cypionate;Jodrellin A;17beta-Estradiol 17-(beta-D-glucuronide);Estradiol-17beta-glucuronide;Glucuronosylestradiol;Antimycin A1;Chanoclavine-I aldehyde M+ACN+Na;M+2ACN+H;M+2ACN+H;2M+Na;2M+Na;M+2Na-H;M+2ACN+H;M+2ACN+H;M+H-H2O;2M+Na Multiple InChIKey=NLVFBUXFDBBNBW-PBSUHMDJSA-N;InChIKey=MUOHJTRCBBDUOW-FNUZHIFDSA-N;InChIKey=MUOHJTRCBBDUOW-BFXFFQJBSA-N;NA;NA;NA;NA;NA;NA;NA 531.2745 25.4 4;4;4;4;4;4;4;4;4;4 531.3733_29 0 0 0 0 0 0 0 0 0 1335111.304 1582935.397 0 0 0 0 0 0 0 1444031.331 0 0 0 0 0 0 0 1276390.865 0 0 0 0 1160279.506 0 0 0 12236471.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2712219.367 0 0 0 0 0 0 2717104.022 0 0 0 2866745.901 0 0 0 0 1400144.788 0 0 0 0 1305817.449 0 2233214.844 0 1117441.238 0 559130.4078 732744.4914 1084354.464 0 7434162.507 0 0 0 0 0 0 0 0 0 0 0 0 924713.9982 0 0 1034450.649 4252465.537 6846247.96 0 0 0 4775115.064 0 0 2108006.843 0 5376990.683 1031604.321 1904782.454 0 0 0 0 0 0 1278394.089 0 1281548.274 0 0 571197.7378 0 2738316.935 1073823.651 0 0 0 893527.7147 1689965.116 0 0 0 0 0 0 0 0 0 0 0 1398704.513 318406.553 0 0 0 0 0 0 0 0 2239171.027 0 0 0 802860.1522 0 0 0 795514.8908 0 0 2168272.965 0 3841552.975 0 0 0 0 1085594.796 0 1947398.801 2185590.181 796063.583 546817.1995 0 0 0 0 0 0 C11698 UH-301 2M+H Unique NA 531.3733 29 4 531.3955_27.8 0 0 0 0 0 0 9741624.487 644691.4186 4853096.829 988042.2023 2245014.438 1824948.747 1084960.817 1394123.39 2514804.33 0 0 0 2861811.491 2388360.406 1152001.209 1543237.815 0 4133176.362 0 0 1787677.343 3382084.257 1231379.775 0 1164886.159 2083983.174 0 0 3587752.797 0 0 2771520.211 605768.2826 2938334.037 693569.3608 694598.0922 217129.3128 1080676.037 0 0 0 0 0 0 0 0 0 0 1649519.2 787151.2035 0 2474263.08 746467.7503 0 2093870.143 0 2191739.859 3469722.06 2257761.357 2677872.676 1539649.771 697182.8506 2442260.997 311590.5796 3354109.215 3901050.092 0 0 2332160.771 2590584.555 4015033.684 0 1594932.39 6295085.049 1303365.363 0 3963229.255 2311693.389 898131.0205 2077484.868 263000.634 1693684.262 816947.0418 1786687.59 709666.3811 478106.8917 0 0 0 0 0 0 0 0 0 0 485161.0155 1079640.106 0 0 2360661.215 4812377.169 9017318.836 1576754.079 1910366.041 958688.1776 1286264.028 1692405.688 0 361313.7262 1307490.702 4040489.219 1029237.96 1155091.31 0 0 2143883.359 1176468.878 1593265.707 0 1753920.912 1822141.184 3070833.746 763489.2045 1007050.647 827784.7522 2179840.445 6960766.671 329108.0601 0 554329.9733 1480289.842 1167943.398 3312727.144 0 0 0 0 0 0 0 0 0 0 1571065.307 1406379.672 1160890.315 1195621.554 1504625.012 1189205.91 0 17669981.24 2014493.821 1181861.718 1670332.014 1554796.525 0 0 0 1667848.431 2601054.993 0 0 1665800.149 1374702.055 1730265.43 1597115.541 1864271.302 2083661.284 2271146.356 1752572.413 2754760.886 1649800.139 1455240.968 1417404.942 1574076.041 1612368.239 1347295.898 1180088.284 0 0 0 0 0 0 C08593;C15965;C15966;C19920 Eschscholtzxanthin;3-Hydroxyechinenone;3-Hydroxyechinenone;Diatoxanthin;all-trans-Diatoxanthin M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple NA;NA;NA;NA 531.3955 27.8 4;4;4;4 531.9157_67.4 3786456.854 4190359.04 3960897.324 4196071.718 295218.5471 401728.22 0 0 0 0 760424.8376 0 1989776.15 3336116.345 0 129084.941 410153.2124 0 0 603627.5221 1958194.177 0 0 0 0 451156.6751 0 0 746972.9192 0 0 0 0 0 0 0 182595.136 0 0 0 0 0 135741.5258 0 413162.5265 583768.5429 3605474.411 3513120.151 5030128.703 3823206.282 2762947.045 2762394.205 1782779.921 1736184.494 0 0 225402.2828 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 817448.9888 238156.2417 0 0 0 0 0 0 0 0 0 0 327025.4338 263954.9454 0 0 0 808206.9177 0 0 348155.5459 353406.8653 2542146.257 2532353.657 5328731.56 3704489.213 2913318.323 2777400.118 247072.3342 262207.0106 0 0 1581601.725 0 0 0 0 0 2802388.62 0 0 376062.5997 0 0 0 0 0 0 342275.5389 221746.5845 0 0 957592.5447 753151.3372 0 0 0 1737267.981 0 4493615.243 0 0 0 0 441698.8699 0 0 0 661998.6988 287026.4199 2742579.63 2727064.965 5301298.66 5222665.65 3827692.851 4079370.3 2094798.713 1070332.113 0 0 0 0 0 0 0 0 0 752491.3893 0 0 0 0 0 1199954.304 1720551.725 0 0 0 0 0 0 42611.66758 1950074.514 0 0 0 0 0 0 0 0 0 0 1084735.955 179543.3564 2951555.737 3076096.267 3850688.259 2796129.939 - - - - - 531.9157 67.4 4 531.9473_72.1 0 0 0 0 0 0 0 0 0 0 0 1484561.404 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 478487.7823 0 0 0 870972.8748 0 0 879844.9711 0 642539.0225 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251316.2126 0 965961.8946 0 0 345226.0235 0 0 2088446.317 0 416030.2052 0 0 0 555569.9826 0 958280.8736 539104.3136 0 0 402936.479 0 240909.3623 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 535699.9191 1404084.713 0 341955.0609 0 0 0 0 0 0 0 0 0 0 0 0 197983.4366 0 0 0 0 0 0 867149.3773 0 0 0 0 0 0 0 223276.1292 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 831512.1541 0 0 0 0 0 306680.1324 0 0 0 0 0 0 0 674792.7116 0 680592.8658 0 0 0 0 0 390260.2783 0 0 717368.1427 0 124382.086 0 0 0 0 - - - - - 531.9473 72.1 4 532.12_78.9 2259497.126 0 0 0 2107533.981 1943308.643 0 0 1743216.861 2386190.6 2045484.609 4207549.751 2098771.463 1647225.594 0 1991954.392 2013173.737 0 596484.1793 1843115.989 440065.3907 2088183.576 1634831.256 1385059.215 1094818.61 0 2517168.304 879328.7138 2700288.852 986271.0497 1324155.286 1307561.853 545399.0626 4412410.77 1490695.013 0 3201424.399 3085731.297 2997431.062 2164329.97 3677437.613 3075410.279 2237034.305 2182369.538 1149970.39 678958.0239 0 0 0 0 0 0 0 0 820780.48 0 898008.4836 1058173.45 0 1715077.56 0 1115552.306 2082929.775 2006042.499 893695.9906 0 363525.5477 5935487.818 804392.3291 1263754.867 1864597.86 0 0 0 1044956.71 1296455.989 1348059.418 0 0 0 1356598.254 0 1407721.567 1453475.358 0 1359155.807 1088806.976 1886657.541 0 1275543.198 1242735.921 5573004.642 438340.3879 0 0 0 0 0 0 0 0 0 1251279.421 706399.2679 2165553.698 2721971.154 726924.9968 1738353.568 803495.9358 0 0 0 0 779780.1124 200669.8528 0 333266.1505 682912.6024 1456720.577 2389034.922 0 0 1870646.121 824065.8003 1295483.584 686946.0906 3236120.244 3365684.102 3753003.04 0 928266.3645 1097155.383 0 1355500.993 3496316.464 0 0 440815.0418 1094505.322 0 425759.4228 304313.6152 0 0 0 0 0 0 0 0 1247926.08 0 0 589878.211 914973.035 0 710402.8501 817585.0537 5476279.733 1192013.365 0 2166435.97 1843470.939 1392874.741 1042570.718 0 1207927.93 0 0 0 0 0 0 0 0 0 0 3904117.525 1030720.023 1220752.302 0 0 0 0 2748035.558 0 0 0 0 0 0 C06777 Pradimicinone I M+H-H2O Unique NA 532.12 78.9 4 532.1402_104.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1860299.576 0 0 0 0 0 0 0 0 0 0 0 0 1797330.57 0 0 2573087.603 2074686.197 0 0 1503869.187 0 1423621.45 0 0 0 0 0 0 1130956.336 0 0 0 0 0 0 0 0 1356370.89 0 0 0 0 1925838.787 0 2207603.721 0 0 1971399.235 4098350.347 2748343.251 7582910.852 0 1684734.676 0 0 0 2757264.087 2573435.267 0 0 2046297.669 3983945.657 3741949.646 0 0 3560791.314 1833936.943 2557504.894 1479692.126 0 0 1689209.499 1426979.929 1372949.805 0 0 0 0 C13760;C17250 YC 170;Glucolesquerellin;6-Methylthiohexyl glucosinolate M+2Na-H;M+2ACN+H Multiple NA;NA 532.1402 104.8 4;4 532.1874_198.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 512375.4121 464890.5436 0 0 0 343277.1373 0 0 0 0 0 0 0 0 0 137377.2556 0 103433.2977 0 0 0 346824.149 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230220.2856 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336899.3347 0 0 0 0 72734.47628 0 0 202497.151 0 0 0 0 0 0 0 0 194937.2495 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 489220.9921 344946.4066 0 0 434602.9618 0 0 0 0 0 0 0 322089.8715 0 0 0 0 0 0 121442.844 0 128249.975 0 489766.2045 231941.1254 0 0 0 0 0 C08080 Terconazole M+H Unique InChIKey=BLSQLHNBWJLIBQ-OZXSUGGESA-N 532.1874 198.6 3 532.2148_98.8 659652.603 174610.7938 0 0 791704.3776 849111.9563 0 0 400723.1685 467559.8293 239251.5854 3271818.703 1837922.184 360033.9552 162465.2724 556019.9198 593936.7685 0 27753.12897 81340.24875 155843.3272 722497.6964 581457.5782 698571.1831 660010.1779 725851.3375 547064.6099 0 1597029.419 55041.97647 1153931.522 0 1059041.748 1219767.611 0 0 939159.4011 1009011.398 0 530075.6003 426878.0051 1450187.257 758370.2251 0 870010.9635 868348.9936 0 0 0 1159661.601 2285047.737 2194277.594 375912.7762 348487.0087 363454.4226 0 259623.5028 0 0 616068.188 0 0 0 0 0 0 0 0 0 238084.8544 0 0 371737.2196 295267.7325 0 0 0 0 0 0 0 0 0 271852.544 0 687637.555 0 0 0 308800.9881 0 0 693277.0485 695350.4152 1298979.257 0 783974.0985 1300780.851 1446322.746 0 0 136265.2168 0 0 396550.7467 27220.57158 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168750.093 185349.8516 580324.8003 0 0 0 0 0 1945352.096 1559319.002 0 477597.4272 0 0 1994919.884 0 436232.3659 165688.6092 0 0 435013.7126 437338.1096 0 0 1159871.879 1080662.863 0 0 144874.2274 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1208418.308 462659.5895 0 0 0 0 0 0 0 386171.2633 0 0 0 268742.4805 0 181254.8031 879685.9085 0 0 0 0 279002.6743 0 0 0 901951.1014 2288973.267 C09525;C20270 Paucin;Copal-8-ol diphosphate;(13E)-8alpha-Hydroxylabd-13-en-15-yl diphosphate M+ACN+Na;M+ACN+Na Multiple NA;NA 532.2148 98.8 4;4 532.2785_27.8 13116744.78 10638867.35 8619642.924 9011758.932 1594145.941 1756109.79 4533525.877 7488555.574 3797515.07 4731480.406 7897360.49 2682549.899 4184769.303 5955278.427 2495867.777 8811863.722 2628721.851 2173987.503 4582108.472 4281155.994 6335661.187 2599198.39 9186757.533 1961695.004 695080.6977 1519534.995 4947593.821 6745885.924 3354356.642 0 2857544.214 5418409.193 7550223.508 7242333.537 11264218.65 0 2120238.763 6286250.362 4375068.284 3306510.536 4031274.228 9829481.937 1834943.763 6347403.438 1519629.736 1423721.464 11639524.01 13797128.32 38167151.27 26440781.69 15289099 8557352.083 1123672.077 1269444.716 9010548.351 11649662.4 4857527.615 3077385.165 1702481.654 7285562.675 3292268.095 2553885.805 2703396.88 2707646.642 2931215.073 3800380.643 2616457.46 5790759.249 4450426.272 4091282.697 3900128.263 3979137.52 1387329.666 1444441.173 2578647.065 6048346.879 2276547.289 10034708.89 6720602.856 3991821.736 7131927.581 7629562.571 2899523.878 2614177.819 2550239.697 5644240.506 2447543.712 8763007.85 7024783.107 4439672.167 2641825.892 3108109.985 1466519.623 1212348.157 23312135.61 17296365.86 27602044.32 19127873.99 17960792.43 18764949.81 1336255.024 1341328.173 4707014.02 4705445.758 7594553.804 9471112.003 3430003.611 0 0 4545288.953 3432321.911 4069373.639 3730121.054 2203655.695 6296878.404 5893083.783 4016249.616 4332796.895 5979527.829 2838670.336 1616846.051 1567280.575 6212502.512 4942961.017 4309843.057 4014434.031 5618881.196 2625755.852 3019679.338 3769594.297 3910161.745 9642364.857 1817623.952 1026543.02 3425039.801 4409948.373 5448960.174 2515638.593 7233131.31 2513169.397 1039392.723 1241929.321 18632181.31 19159883.57 30613923.2 23392275.26 15926602.6 21517982.55 3137586.579 3069016.015 4678133.164 3970211.536 4671091.393 4197941.352 2401768.765 4922071.867 0 0 4802819.231 4354841.357 5395237.179 3565248.068 3549428.484 4280446.841 2647960.958 6122198.611 3071842.837 3181635.881 3015637.81 2912589.968 4612032.542 4288696.25 3656172.277 3155016.273 3856059.907 3506957.201 2557953.904 2778202.404 5499609.185 3494948.765 3972870.93 2666289.548 4815753.453 3674386.776 7012003.847 2795823.099 2887232.444 13842664.88 13760687.57 29483337.43 18580006.4 C03755;C17485 3-Deoxydihydrostreptomycin;Ignavine M+H-2H2O;M+2ACN+H Multiple NA;NA 532.2785 27.8 4;4 532.3692_29.2 0 0 0 0 0 0 12257633.75 15844428.09 18081054.76 14015912.23 22658854.09 22168512.3 20290832.63 15281134.54 13833405 13747085.56 12807838.52 13056290.75 20030456.21 15390750.13 17632224.2 19415882.88 3092344.007 34057568.66 0 0 23406914.95 33423843.42 14548702.38 21814655.97 20524795.36 25239703.35 3953438.297 18129401.06 18119151.86 34294331.91 21357001.11 15025399.75 14681214.35 24981229.69 17905948.48 20602120.99 13380271.84 16888684.42 0 0 0 0 0 0 0 0 0 0 18487069.15 7108873.147 0 22334739 16248233.86 12760011.16 14436068.13 15189414.29 24298578.53 9758617.228 14530228.13 25194639 21308986.16 15180947.19 21233282.1 18102427.21 34324112.27 26381795.84 0 0 21298043.09 26312474.37 26219783.53 16561362.34 22563043.88 15627175.25 16248014.19 19683575.05 30164932.82 17237447.05 20994150.08 12324275.57 15885961.52 17170224.64 17272353.73 14050840.4 15996075.67 21117492.23 0 0 0 0 0 0 0 0 0 0 16748048.88 19191191.07 13684203.46 12807236.3 21506502.34 34281035.29 36276292.21 18478017.13 17244032.47 12581836.5 18675213.74 23527315.99 26508416.79 18916935.7 20572802.85 28625074.43 17666841.46 19807907.84 0 1186815.51 17352234.28 19490990.56 18422876.37 9560753.748 17179342.27 17995309.25 22864311.79 14745869.95 15466223.02 17819057.76 25568578.02 30299523.46 14518900.38 16346458.11 11387730.88 17321376.93 20871475.86 23405546.63 0 0 0 0 0 0 0 0 0 0 20248642.1 14854959.96 9996049.146 11229982.07 16809368.66 9483577.046 11206797.53 15651905.69 26765845.23 13702933.28 23965704.03 19634167.68 0 10701728.44 26574371.13 21029151.54 26793979.99 0 0 22986143.24 15952796.83 21951270.9 18926879.05 25477683.7 27162079.4 27332786.36 22761407.15 33206173.3 25868380.62 14316412.79 17418563.48 20327929.63 22392223.87 12622410.02 10191648.49 0 0 0 0 0 0 C05464;C05466;C10599 Glycodeoxycholate;Glycodeoxycholic acid;3alpha12alpha-Dihydroxy-5beta-cholan-24-oylglycine;Glycochenodeoxycholate;Glycochenodeoxycholic acid;Chenodeoxyglycocholate;Homaline M+2ACN+H;M+2ACN+H;M+ACN+H Multiple NA;InChIKey=GHCZAUBVMUEKKP-AHBZRTSYSA-N;NA 532.3692 29.2 4;4;4 532.4568_24.6 887735.5781 0 0 0 202828.6644 149280.7464 0 1052156.729 1020315.625 1308414.197 1583489.124 1345832.769 528336.9234 581819.7598 899249.9075 1375567.495 959671.8167 432105.2675 616719.4752 1181666.392 864953.2518 165730.3914 1566217.408 421297.7283 173553.2852 161959.2141 506605.8977 258189.3152 1169195.163 0 503527.295 1400296.049 1367767.924 1427017.032 1883381.454 0 721824.5481 758631.0646 1371498.009 1002758.927 414353.3247 291053.2878 406885.1588 121065.7747 238727.2597 145348.7532 0 0 922091.6513 0 0 0 480630.7882 558266.6021 0 969566.5295 961032.1304 1625851.301 721027.662 618862.3386 854305.5539 686953.5184 173530.5138 820993.3446 563748.9225 389465.0045 476406.5028 925979.1441 853695.4053 699683.4822 379943.5807 594277.5584 577416.9855 477125.8569 850204.8344 1077462.307 932108.0149 1314403.342 748733.8181 513385.114 688259.9777 885734.0505 275945.4738 685111.7179 386184.9966 786046.7252 281748.7316 1388996.428 487303.6831 430682.7624 508429.1178 438095.3832 444301.3991 528857.2398 0 0 169542.5065 1497697.717 0 0 814727.5617 657206.829 1160702.187 554425.7562 1140826.473 1580750.816 436702.5986 981177.1096 0 292238.1099 312473.3596 1094630.264 169791.7411 1700052.281 362744.996 1041857.03 674484.5184 748777.55 541151.1734 1503542.928 210827.3728 710101.2854 984398.8115 702345.094 479296.2186 758635.1658 492715.0978 271775.9119 464819.7395 442361.4983 674890.8902 946699.9056 344098.0402 121197.5937 1154501.229 0 961790.7637 565622.3326 917445.9568 690322.6874 504818.7787 676275.3094 0 0 1158653.798 504128.7691 0 0 852982.6066 654278.8892 613012.6163 534030.2048 1369917.436 598645.5895 530370.3835 1303728.73 77087.26054 0 116314.5321 832879.5419 331922.7655 343192.606 1081893.316 469667.7366 137018.1816 615232.7969 1157086.143 525811.5212 424773.2262 447798.6636 322312.4291 0 1024499.394 215477.1319 772581.6103 712681.2938 370274.5005 0 1320378.616 458484.3234 1039108.565 216467.497 523392.533 557900.819 1394109.766 502656.8099 692189.4282 0 0 1014098.48 2675614.768 - - - - - 532.4568 24.6 4 532.705_36.5 5606639.773 5949523.994 2884958.835 2516606.27 0 498028.2663 512438.5458 331913.6891 1088187.888 1368821.032 2744055.158 1152359.666 1404331.494 841384.4904 1327863.603 750567.9226 1713668.417 2860400.554 377289.4258 740957.1583 660208.4115 629562.1397 3003837.041 486874.9354 0 452635.0686 1021188.002 1283393.599 903052.234 7237160.786 331814.9301 141621.8977 524429.8607 820238.9092 1269621.271 8551639.186 682966.1235 1281578.502 2119875.117 1044980.378 1074840.769 357653.8642 1771019.545 347476.8077 0 630630.3284 2744304.918 2454058.497 6530467.189 7251691.727 3462540.679 2389921.791 1109307.969 431606.2482 0 669541.5585 0 0 350491.9141 257784.7439 804163.0422 1880266.363 0 2427522.403 2992905.348 783238.4796 3023332.129 0 441724.8292 3438844.993 3168480.664 404331.8994 2785903.489 0 2200249.953 1771088.527 1178067.685 2466078.273 1275546.545 0 3307140.888 2784920.652 802683.3546 759805.4265 1498712.35 2661102.434 0 1756868.316 0 1535377.345 2639626.28 2475388.061 0 0 2959695.951 3292632.345 5408349.08 7323313.392 3745708.028 6380337.379 0 0 604712.0366 250139.5926 2733182.144 2048404.029 302914.7835 869444.0117 1921876.807 125174.5061 564576.5066 652933.9399 575302.1315 2181916.394 1456268.853 800875.9487 2717351.458 1161144.97 2439377.308 781759.5105 0 2494937.025 1688735.978 0 586792.3291 1439641.954 1539583.155 1554339.426 812518.3663 0 612282.1353 0 882472.4222 534769.1705 3140822.643 1691367.512 809756.0268 1922158.096 0 1574850.732 0 0 2614347.529 3116957.288 7991210.714 4540973.744 1533367.808 1883956.244 0 546877.1836 861873.4022 1079582.583 625728.8506 1102367.636 775212.0779 2127954.923 0 9376915.356 1229687.194 1732192.709 584873.8056 1673485.216 0 0 0 622147.7843 1340938.828 273582.1487 387321.8691 817069.6592 1103917.038 1130681.137 989708.5758 896586.1281 745845.411 822323.6225 2526702.061 1093419.778 0 611757.043 1869404.519 977206.6941 1752742.224 2650952.563 933399.7784 0 1069425.011 4181231.924 3408292.201 7072315.587 0 - - - - - 532.705 36.5 4 532.7652_66.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 926108.1226 0 0 0 0 0 0 1264871.772 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1127145.284 0 0 0 0 0 0 0 953277.6642 0 2204365.295 0 0 0 1646063.069 0 0 0 0 0 660687.3333 1738104.454 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 857338.0782 0 0 755334.1759 0 0 0 717063.7048 0 0 0 0 0 657713.782 0 0 0 597209.3824 353360.7378 0 0 0 0 0 0 0 0 0 788174.5762 0 0 0 0 0 621681.8399 0 640947.414 0 0 587864.824 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 865976.7898 2329761.037 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256327.1737 0 0 0 - - - - - 532.7652 66.8 4 532.8097_59.5 4010261.047 11789213.15 8816765.338 7288474.852 3269765.309 2370367.829 2946034.689 3130021.579 993226.9409 1555709.994 1322604.317 1705199.405 1790370.586 804163.1655 2808946.312 1779710.882 3261009.057 3635450.156 1856254.193 754476.3637 0 2866713.38 4539668.095 1801590.377 1846214.971 2907797.28 2213907.527 0 1202971.085 1654569.06 1333697.076 2425740.526 1965148.938 2496821.976 2167757.034 0 0 2320677.991 2812296.374 3006704.257 2801449.918 2355480.649 1233698.605 1486772.226 2549196.858 2443843.82 10077233.69 10232252.62 12040368.97 8577023.648 11917329.76 11850724.45 4692738.19 3992069.993 3050368.413 2279481.678 2582461.817 3414107.883 2883965.904 0 2847312.38 2405153.795 2742422.102 2927186.344 2466928.861 3190775.11 1380023.57 2162926.34 1359080.011 1842975.705 2818759.742 2690181.408 3437081.965 3250795.464 2102502.792 1531909.554 2925528 1623254.261 1611330.638 2322261.581 1586480.159 2483147.247 0 1894238.799 2788959.548 0 1508912.369 1641905.57 2940888.256 0 2344762.528 1640131.079 2319830.397 2350215.759 11876815.84 11998199.68 7466383.304 6954407.117 11722494.57 11584105.18 3837889.323 3928779.895 0 2448625.434 1524852.919 2352641.632 1823637.588 2475634.804 0 0 5055545.903 1349075.412 0 0 2040685.918 2333757.85 2953486.969 2734161.256 1656738.769 1589705.437 3873878.386 3589769.596 777319.2556 2929577.35 2928603.474 2192452.289 2549357.479 3101197.968 1263896.041 2260541.052 1781725.589 2188605.58 1189443.983 1567790.49 0 2079989.367 0 1794888.957 0 0 3205326.637 1941484.98 11903523.29 10318141.4 6158088.189 4678033.458 8070201.91 6412117.033 2731309.984 2610902.767 1310532.146 1636094.936 2871763.959 1872513.4 1577024.855 2308414.324 0 9656351.121 3046253.874 1701745.192 0 0 1072671.696 1492224.118 1455503.796 2029772.573 2323628.442 3704573.295 2796533.841 0 2373040.434 1986299.36 3591866.6 1527465.309 1843957.657 0 2341282.16 2576385.137 797634.3967 1406270.169 1690914.034 0 2996404.014 1481772.457 0 0 2567922.541 10010677.8 10534632.66 8057497.231 2092331.049 - - - - - 532.8097 59.5 4 532.8741_66 0 0 0 0 1226032.992 1854763.195 763909.7514 679138.1104 1268998.736 1517854.568 1583308.108 0 1741902.188 1609480.146 715222.143 1747842.279 998740.1083 1262661.148 1608686.776 1026907.567 2120357.185 2275205.703 599035.9768 2023573.163 1328355.098 1675998.849 658081.0507 1758054.922 2183375.605 0 1243536.205 1877969.516 733175.3356 1890439.27 1456237.847 0 1400977.111 1474631.641 933279.3539 1035506.054 1618472.884 1362748.506 1668506.644 2247222.204 1338881.734 2056135.452 0 0 0 0 0 0 1063846.561 1167850.262 1122431.939 1369381.159 1170843.996 687278.449 0 2281716.074 0 1317301.322 2342557.311 3348082.635 0 1319093.339 1232069.648 1376877.252 1142687.875 1310310.343 1168110.858 1459543.04 640058.5102 1236819.405 605282.1482 1679280.139 1191033.703 1304829.669 896591.7106 1092517.875 1322686.491 1595389.839 780185.9457 1342543.135 1521451.136 2777376.777 1155785.581 994735.8421 1510684.156 3379496.686 2052297.091 1211565.593 1161304.168 1401567.879 0 0 0 0 0 0 1093896.967 1028865.135 0 994395.0381 698786.6735 1422222.375 0 2283065.784 2742704.03 1308056.744 1379558.137 1339572.171 2471786.679 0 1301719.552 1215104.04 1928168.635 2396381.014 2020965.647 1175509.122 942808.1765 1019062.274 1231912.752 1032141.64 1036782.725 1187413.223 1322960.043 1199233.723 1313089.938 0 1026363.911 1072330.855 1650083.228 1383817.261 1903438.849 966070.8499 2289202.908 930882.5692 2408965.739 2873517.985 883233.9054 1336387.445 556715.3154 0 0 0 0 0 1223884.207 1440874.352 1709042.143 1303189.707 1114311.204 1925698.44 1245414.511 1672428.508 0 0 0 800257.7355 2364546.04 2046058.44 0 2556174.186 2152348.742 1544031.704 957019.6583 689095.3145 1065396.579 2084471.282 1421491.665 2051023.019 587369.7982 1438444.543 1730167.159 1990976.559 1722182.287 1015165.934 0 1548545.383 1120891.167 1886769.852 1100198.368 971903.5045 1565583.716 0 869920.8016 0 0 0 0 - - - - - 532.8741 66 4 532.8896_62.5 0 855746.6027 285637.6558 1018054.325 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2367091.744 0 0 0 0 0 0 0 0 2100470.492 0 0 0 0 0 0 0 0 0 0 862350.1335 0 0 449565.5847 410870.1286 415131.8134 0 0 0 0 0 0 1309613.636 0 875904.7637 0 0 0 2137430.691 1550631.637 0 0 0 0 0 0 0 0 0 1882003.083 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2583833.873 2094596.111 3214018.942 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 770567.1993 0 0 0 0 0 0 0 0 0 0 0 0 0 0 796295.8505 1481653.543 300862.6009 660444.3853 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3026608.511 0 960055.8752 - - - - - 532.8896 62.5 4 532.8957_65.1 17876958.27 8967156.92 6441824.288 6165851.115 7490847.884 7006548.673 6904830.797 7241202.951 5391696.347 6753483.802 7466179.936 7674756.316 6124093.139 6358111.746 7636119.015 7941689.377 8980592.371 7520028.036 7181839.766 7681035.414 7426627.028 7359979.45 8143854.996 9012809.549 7294640.055 7513755.28 7036295.342 6732012.93 7022193.117 8434088.633 6545042.709 8279803.964 6937706.899 9119571.419 7384266.599 7818997.993 6943397.434 6387939.045 8013842.981 5981131.863 7344116.975 6579614.436 7714953.955 7641440.832 7953935.323 7285152.406 3401136.385 5440772.538 4577236.737 6624187.503 5123467.134 4081462.254 6199699.969 8116417.686 7977715.77 8152755.338 7376593.628 6886893.311 7961902.107 6950963.768 8327523.409 6650301.874 7615215.685 8270822.228 13989795.5 8391083.493 8757216.486 8748216.587 7434323.793 8825508.643 8393723.991 6089312.07 6576047.676 7361390.173 7321151.411 7754533.739 6310485.886 6771421.779 6971683.471 7147813.637 7971730.663 6559639.621 8694503.84 7978377.047 6828713.069 5404451.816 5819509.142 5587169.058 8133427.052 7078102.386 5337029.502 7278528.821 6852706.871 6789376.109 11228539.56 8651124.751 9279224.517 7314152.359 4485914.151 12136241.36 7504489.973 7768021.183 7962104.588 8230392.578 7599211.329 8673963.857 7469161.386 6233723.499 5828827.053 4477945.5 8118905.409 8952604.653 6902693.821 7866638.209 6866801.099 7072140.562 7851010.604 6137226.649 6348913.92 5052152.325 7877706.619 7609993.1 7771082.776 8005356.108 10521435.01 7774980.037 8107003.32 6419018.489 5865240.973 8696502.608 6847770.796 7432840.097 6364657.611 7119496.072 6588101.067 8337757.469 6677453.006 6191870.191 6410528.242 6546824.616 7182923.258 7399944.166 9054534.529 11584271.14 6722671.244 11344325.6 11240611.87 10931076.73 7015976.905 7032452.617 7718608.463 7502217.845 7803996.269 6939610.678 6622466.547 7038208.467 7747359.144 7483055.919 8237329.423 6735621.322 6343717.043 5486311.911 7162706.445 7749648.628 6611289.243 6658308.394 7538489.538 7334042.09 6372544.668 6866722.506 8720559.814 6604524.358 8283766.787 8277362.596 7552478.049 6610484.418 6029468.206 7998858.533 4511024.668 7286429.466 6553879.435 7224439.716 6565314.516 6958762.216 5725454.191 7514755.787 6228242.267 12343278.75 7749993.089 6285925.437 6792746.731 - - - - - 532.8957 65.1 4 532.899_12.2 0 35805.97245 38260.884 54471.7017 7640.021151 0 910472.3062 58303.11123 615853.011 32345.9082 61364.77744 44450.084 65227.27242 42312.07616 61269.84075 85042.65978 30010.96974 61429.30078 49196.24633 67507.60128 57670.31199 58777.79467 0 0 0 0 86503.84464 76560.02461 0 0 26349.77414 77363.54186 42605.11967 71763.11736 74700.77777 64601.19437 56303.72775 77126.78824 74244.74561 58992.53642 48119.34502 78428.00898 71623.48482 77474.60939 73713.9403 60803.72681 67451.64745 66910.25628 44877.21508 53728.35174 62205.65065 140069.089 0 89447.76501 33176.56918 114324.9712 93578.05053 144066.5145 52333.32165 603748.8578 137712.4846 0 141879.3066 57250.80271 191965.869 169547.4034 94895.02536 76256.42692 141876.8155 28021.60085 190129.9098 77307.68174 160565.2364 156601.8563 106044.4712 261904.2079 174375.2039 191945.94 86088.06755 152097.902 74339.9213 93003.43099 89735.07478 114163.0481 169480.9734 240524.5414 31881.1841 76560.34419 59490.32423 88173.13931 106433.9171 40047.09237 5300.878653 244161.5841 69315.32186 21373.61818 39050.6423 46727.52722 46841.0469 57414.67384 44484.10874 90834.41592 38904.78542 34521.91449 75639.07715 55384.80722 89303.02429 77722.33174 76825.97591 86890.45026 141874.9963 71720.40052 165299.9494 74663.48234 86275.08372 84643.09793 71112.3397 727869.7289 79715.66975 67459.47895 58728.01778 59373.16919 46005.94673 67513.42889 48976.00351 67080.1434 59807.29764 114977.5776 63790.88279 51350.92498 81133.54171 59785.66146 68308.62858 65126.14389 59752.50473 675652.3653 48936.66501 49342.97552 51420.04835 53394.84107 55130.23092 46960.18635 67537.03199 74168.94119 71341.62696 65948.49587 68817.7553 75257.26074 68340.23002 72340.14608 66173.80565 78874.54041 72768.78921 73209.96095 70442.98435 71436.44233 90929.94854 918552.3247 80064.55395 86325.16712 82112.88067 90464.33572 88265.25478 90397.99565 91826.25836 72830.19998 96695.57852 66284.50936 66838.84946 87352.71937 63566.00414 93265.81737 84945.17041 74677.65801 83648.15013 75941.81633 77174.7558 83403.32856 71182.9945 72887.70841 78739.39562 76717.97463 81167.89409 83610.97504 78545.92087 78425.56396 74644.79605 70434.56348 73090.2202 67341.43198 77787.42587 - - - - - 532.899 12.2 4 532.9629_73 3762685.757 0 0 0 1565856.696 1462267.44 3062622.136 790133.7694 1812394.646 2631064.939 3199832.532 2746528.125 1041375.832 1956911.476 2800030.228 2562142.05 1640239.646 764343.1496 1298882.488 2265844.795 3268385.468 2598398.783 929805.8966 1985030.745 1054501.534 1388287.123 1847093.401 2698511.553 2519452.605 1542468.038 2362192.833 1675347.806 2272564.872 0 2457295.725 2654966.788 2049536.148 2423805.459 1529543.58 2476933.635 1834462.784 2120272.874 2731499.815 1984988.347 1372682.76 611245.8852 0 0 0 0 0 0 836822.0369 837294.8138 1567953.837 1751724.368 1840223.767 2906479.869 1292824.716 3901436.431 1943580.977 2268626.535 1592018.147 2953895.856 2235842.369 3165668.367 1556310.146 2742004.632 2080639.833 2277686.937 1666943.754 2575292.717 0 1901205.748 1524480.892 2466049.712 1595167.798 1746231.629 0 1972501.995 2667343.143 3254088.045 2361704.314 2508090.288 1606309.076 1100169.862 2864832.175 2912273.985 2029856.523 2014606.695 2854987.567 1969733.443 1326268.483 1740498.343 0 0 0 0 0 0 0 503589.4993 1750201.986 0 0 1377060.746 2667135.699 2682367.335 1819131.437 0 225637.2178 3339766.4 1034942.518 3193992.446 1508126.114 1704332.185 1778509.053 2779315.829 2527400.668 2944447.52 1436208.593 1343881.936 3161000.149 0 0 2811977.704 1949857.414 1578466.739 1222823.413 1353975.208 2216501.953 2793838.718 2589820.532 385268.1204 3123836.091 1718728.49 2761337.264 2584723.752 2580342.037 805996.2981 1447463.746 1306961.873 0 0 0 0 0 0 1245614.85 1374017.474 1340230.101 0 2155928.023 1851767.796 2850017.226 970315.6963 981589.203 0 2063652.014 2274125.426 2207539.729 1390852.443 971950.9562 764488.5689 1023110.597 3201707.638 1656573.962 1416683.866 1255965.919 0 1899750.834 3441604.363 1449182.92 2742690.197 2785454.294 1626956.343 2594760.108 2413641.188 0 2065806.58 2682639.54 2371391.188 2995031.944 2631066.033 2956532.307 2071057.721 1990242.106 0 0 0 1033711.059 C18434 Lufenuron M+Na Unique NA 532.9629 73 4 532.9672_78.8 1055012.448 0 0 0 4526152.403 4066274.807 2644143.45 2515422.2 2892063.417 5048558.187 3891329.374 4780990.012 7380103.538 3086933.973 1778158.53 7359302.607 4056222.934 2679770.094 3404432.023 2677816.017 2924244.628 6811067.344 3021572.96 4438503.023 4055455.541 4385474.184 4233234.451 3057740.045 6885934.89 4112093.414 5209043.643 3187101.007 4183879.631 6016531.803 4904129.864 2286996.146 3962223.456 7010658.511 3410762.201 4820793.561 6096542.844 6106179.345 5615557.36 6362353.525 4428913.545 4423950.959 3553164.279 0 0 887993.3424 1438647.373 1625464.037 2531767.374 2499855.175 4398834.474 3539986.632 3550082.366 3509314.933 4019266.881 5045644.554 3460483.68 4279520.395 6363446.679 4734705.686 4447720.818 3114140.215 3675788.915 4276368.423 4041800.291 5355923.089 3902436.462 4603750.662 2441942.625 2578994.526 4158121.592 6061887.36 5525411.125 3374978.075 5495932.814 4988607.383 4616265.846 4900770.093 4491883.004 7889172.208 4664480.079 10525604.72 4671115.33 5171101.103 4292182.235 5675470.23 4106183.579 4285027.608 4446744.375 4195553.542 1268106.527 1335781.225 0 582080.932 0 1144299.615 2076246.364 1929192.721 4171727.04 3656628.856 6507938.95 3678080.154 4642212.304 5136424.193 4288431.94 1843101.996 6386184.114 3302006.89 4905850.254 3932276.394 3204536.663 4132935.153 3691069.804 3900592.828 4120060.035 3516396.406 1884116.25 1807405.662 4799967.19 4612560.005 7417308.542 4727976.661 4420521.773 4462664.757 8815382.915 6867536.518 5292337.634 4516864.226 6256169.895 3344116.376 8314340.582 4447908.635 3705814.76 4725981.124 5435859.29 4218161.943 3523349.04 3613571.849 4594284.816 1624538.921 0 0 3062946.07 3622029.515 2261782.297 2367454.113 5060372.158 3338286.91 3121146.592 3158415.744 5061682.76 4550873.096 4580842.717 4960147.956 3832561.807 4890470.419 4691740.183 7367314.017 4478948.09 4518409.378 1887153.489 4463327.424 4066782.002 2153020.686 2265115.874 5478536.028 5310803.976 5318927.81 2576244.206 4119513.093 6200676.677 8358772.43 4852689.674 4676922.003 10023925.86 4521206.066 5599627.731 4832473.206 4888720.947 4330302.131 6444302.535 3369910.198 2898034.419 2687934.357 2311265.025 1005043.217 1560981.218 C18434 Lufenuron M+Na Unique NA 532.9672 78.8 4 533.0484_24.2 0 0 0 0 0 0 0 727814.5163 0 0 0 0 357597.32 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2481008.476 0 0 0 0 0 4953437.859 0 0 71036.17442 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 444534.6689 1732175.213 0 0 0 1062273.578 377026.8287 0 0 5751868.009 221910.6795 0 0 0 0 0 1444517.737 0 111188.3319 0 676862.5159 1153858.941 0 0 2103864.733 0 0 0 1568966.527 0 0 0 0 0 0 232436.1229 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4228397.19 1477241.6 0 0 303914.613 526663.2008 665413.635 0 0 2514857.342 1873166.97 485147.444 0 0 0 0 0 3139139.959 0 1590025.22 0 0 0 0 0 0 864559.7376 0 0 0 517011.8372 0 546180.7368 0 0 0 0 0 0 0 0 0 0 594096.5908 0 834626.1474 0 797877.5231 0 1930524.391 2094996.045 0 533755.5481 915662.8415 344451.3799 0 0 0 0 901031.736 0 0 0 0 0 688701.9214 659806.058 466056.7099 0 0 1440875.799 0 0 0 1179562.935 0 0 0 0 0 0 0 0 0 - - - - - 533.0484 24.2 4 533.0552_62 3056509.382 0 0 0 2097564.069 2457778.972 0 744948.5708 0 3708708.592 2571913.249 1108741.762 0 0 383260.7467 1167672.54 434132.9267 0 878261.4587 2184933.452 1604654.242 591223.0928 515669.3852 462830.8036 2252378.155 1482822.009 0 0 212648.0543 0 0 1146963.36 609434.7946 194182.6502 189008.0706 0 0 945489.4987 857433.6436 952700.6587 451329.2625 1109831.762 200006.9415 0 3184603.968 1882719.178 0 0 0 0 0 0 737531.7028 527844.2262 1421239.349 0 0 0 0 0 0 1191183.027 1539937.218 980818.6226 1010782.257 0 0 0 0 0 0 0 567778.2911 725280.2554 918789.9621 4589851.12 1407808.049 0 0 1273998.329 0 3351767.005 0 0 630954.7198 0 0 389078.9155 0 696388.9801 565673.1518 841468.8892 627183.6656 823286.5648 0 1342000.957 0 0 0 0 468152.3035 319969.3994 1696058.567 0 1449296.623 792811.8706 0 0 0 0 227556.7358 0 1180547.128 3014730.98 0 0 0 0 1240011.858 0 1592986.527 374597.071 0 1322441.855 0 511826.769 0 0 0 0 0 0 0 0 0 709307.9325 325682.4278 670733.9976 0 489827.2584 436673.703 773890.6724 0 0 0 0 0 0 492557.0774 398356.3939 817494.092 0 1546419.475 533459.1859 1182170.242 1068879.757 0 0 0 0 352725.7822 901929.582 0 0 0 0 0 245156.2296 823516.3772 621234.3502 2765967.034 0 0 854318.7209 983879.8662 880336.932 984679.6587 0 362208.378 1671503.722 879263.4426 0 0 0 480124.3724 489585.829 469879.971 171157.4599 0 0 0 C01009;C02199;C04674 UDP-2-deoxyglucose;UDP-L-rhamnose;UDP-rhamnose;UDP-beta-L-rhamnose;3-D-Glucuronosyl-N26-disulfo-beta-D-glucosamine M+H-H2O;M+H-H2O;M+NH4 Multiple NA;InChIKey=DRDCJEIZVLVWNC-SLBWPEPYSA-N;NA 533.0552 62 4;4;4 533.1561_77.7 0 0 0 0 0 0 0 0 15186967.84 580549.9037 0 9641059.747 2735895.405 0 0 0 0 0 0 340362.2845 0 330228.8247 228147.3639 2836232.457 0 0 3214910.405 502289.483 0 9051749.527 0 0 795230.6 2294310.606 0 42608513.15 792846.8671 725979.5251 0 1418066.461 0 850961.6018 1106796.865 0 0 0 0 0 0 0 1472631.907 0 0 0 3671371.944 0 650078.1159 0 0 4371445.589 0 0 276627.1034 0 0 0 538316.9337 1074724.85 6181049.603 1960052.897 28433943.72 1109552.395 8363663.619 0 745944.7403 754136.3124 0 0 0 0 0 0 0 4097355.074 0 524377.2557 0 0 2891120.962 0 4794808.314 416201.3563 0 0 0 0 0 1018669.276 1002291.659 0 0 0 0 4287370.578 2897065.065 0 0 0 0 39308480.2 0 0 0 0 1688201.421 0 0 1702305.717 1407500.209 0 0 0 0 0 2045204.198 3459364.085 0 1471537.224 3138448.508 2702894.586 0 0 5013217.474 1027921.187 2280696.933 0 1498206.63 0 0 0 1238547.247 0 0 0 0 0 0 0 0 0 0 0 1383433.881 0 0 0 4931304.63 13356180.89 2176732.514 0 0 0 0 0 0 0 0 0 0 0 0 0 17467565.57 0 0 0 0 0 0 0 3926570.416 0 530736.5208 20625718.44 2646376.867 0 0 0 0 0 0 C10593 Exserohilone M+2ACN+H Unique NA 533.1561 77.7 4 533.2805_28.9 0 447843.8837 333889.304 668903.4189 366813.571 227647.7673 0 1576943.025 0 1705963.933 1011644.529 0 0 0 0 1917463.76 0 0 0 0 0 0 2699378.03 0 0 86541.73364 2447985.305 0 0 0 0 0 1286278.428 0 936787.5507 0 0 1066501.437 0 0 0 1601536.232 0 0 0 456936.0437 894942.1113 915231.0828 2670825.026 2119833.73 1570306.659 1408795.527 0 0 0 0 1017414.002 0 0 489453.1005 0 0 0 0 0 0 0 564074.5141 0 0 0 0 0 0 0 397992.9372 0 1108819.717 479280.8833 0 0 588693.2729 0 0 0 1414706.474 0 445790.6087 1105246.53 1283470.64 0 0 0 0 2485778.822 2771640.827 3705899.13 1540867.929 1238686.886 1341007.174 547943.4899 448310.8509 0 0 604358.4162 1146610.104 0 0 0 0 742917.9991 716742.1687 0 0 0 0 0 0 0 0 526780.2828 490914.5981 0 0 0 1046173.087 0 0 0 0 0 1221003.644 0 0 0 329773.1262 0 0 0 0 502404.5233 399548.7348 1173629.094 1254821.8 3241955.879 1841950.197 1381766.085 966088.4155 358817.0187 285135.3024 0 248155.7876 0 225137.1877 0 849882.522 0 0 0 0 0 0 0 0 0 0 0 258610.8167 312194.0239 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1346790.828 196849.7822 305215.4599 1550004.621 1077912.352 2423523.513 4687178.07 C08878;C08895;C08908;C10861;C17030 Sarmentoloside;Sarmentologenin 3-O-(6-deoxy-alpha-L-taloside);Deltoside;Protogracillin;Meteloidine;Nigakilactone E M+H-2H2O;M+2H;M+2H;2M+Na;M+2ACN+H Multiple NA;InChIKey=YPCSVWREJGHDEO-UHFFFAOYNA-N;NA;NA;NA 533.2805 28.9 4;4;4;4;4 533.3409_35.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1723298129 0 0 0 0 0 1266360075 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239800409.4 238547948 0 241740086 0 0 0 0 0 0 0 0 0 0 0 240203759.5 0 0 246428920.7 0 240172442.3 239407988 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239113825.9 241602579.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147737450 0 0 0 260458955.1 0 134508467.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1633408919 2118928348 0 0 0 0 11796121.81 10719944.64 20678271.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C17713 dl-alpha-Tocopheryl sodium phosphate M+H Unique NA 533.3409 35.2 2 533.3707_28.6 0 0 0 0 0 0 2687716.568 5945697.79 4498928.625 5382194.76 7869273.487 4648484.895 9502666.973 4212852.285 7095309.413 5505587.07 4353803.935 5417459.033 8051580.3 6294959.986 6908822.43 6888063.797 0 12010659.68 0 0 5764336.956 12394730.24 2998066.787 27160663.49 6893790.329 7191038.304 0 4953563.747 4195915.468 0 8309845.002 4391041.218 4160696.599 7977387.914 6349757.735 7064958.153 3515333.911 4554881.737 0 0 0 0 0 0 0 0 0 0 5181711.929 3184068.729 0 8929395.476 6650313.75 5112220.347 7591892.861 5722444.621 10323396.99 3541516.215 4587962.351 13580135.14 10472972.73 4240033.252 7753852.675 5877749.628 19134585.81 5823206.294 0 0 5946944.615 12665529.35 12222324.53 6759563.79 6389670.532 4903270.205 6635337.805 5529016.286 11868521.73 7751679.748 5964244.589 3792608.092 7259768.841 4773243.088 5273344.015 4702670.301 5294274.298 8255345.074 0 0 0 0 0 0 0 0 0 0 6256651.763 7054806.117 3791975.297 4463547.792 10621411.92 12306042.5 12459991.21 5574771.844 5845363.995 5240568.384 6963981.871 7062068.744 9092819.05 5505271.342 6138893.541 5938647.327 6521469.886 5006527.444 0 0 6715185.348 6618975.321 5820521.164 3560733.862 6566055.946 7015850.063 7466687.08 4144973.942 5239136.968 6444274.421 9209591.02 9419203.83 5237546.832 6631559.331 4697094.938 6369169.566 19746112.89 7506639.541 0 0 0 0 0 0 0 0 0 0 5562409.181 5785780.17 4285490.096 4354791.71 5563489.217 2809991.668 0 0 9660182.039 3648966.274 8165407.083 4252171.997 2836592.076 12645724.02 26359840.48 6374531.26 8586011.86 0 0 7173527.131 5638242.954 7903325.275 6204431.544 5405902.335 8792349.558 5676916.197 5127087.568 10602244.95 7015377.022 4390731.57 5472653.472 7701575.45 7275983.554 4072869.733 2770824.962 0 0 0 0 0 0 - - - - - 533.3707 28.6 4 533.456_16.7 3850487.791 2652873.892 0 3434248.203 0 0 0 0 0 0 0 0 0 0 145877.1656 0 0 61644.39331 0 166203.2498 0 0 354918.0566 0 0 0 0 0 533249.9356 0 0 0 76441.90159 0 0 0 0 0 0 0 0 0 0 0 0 0 720459.1236 1796442.972 2603090.182 1439232.915 192696.2539 710848.3317 92722.49899 0 74277.80245 0 41987.26667 0 0 0 0 0 202830.0491 0 0 0 0 0 0 0 0 0 194203.1569 0 1611509.132 0 3902924.176 51259.16548 0 0 0 0 0 27790.89267 0 213117.3095 0 94407.21767 1068010.014 191697.3148 0 125025.8707 112265.802 0 204618.9655 647748.4912 866384.7694 694966.7922 560429.1603 1312322.575 0 141804.2802 124065.014 127144.1304 0 0 0 0 0 1439401.953 0 0 0 0 0 0 253365.9115 4957444.914 0 3245793.392 0 242402.0922 0 0 0 0 0 0 0 212423.4183 142639.1355 130182.0866 0 137858.7336 147447.3534 0 0 0 0 0 500275.4092 157682.131 393690.0193 852923.6009 888153.293 400865.0974 418984.802 945454.0639 1256241.809 41336.94634 0 0 0 124007.0617 0 0 0 0 70285.21871 0 38355.01654 0 0 0 0 0 0 126914.7766 90277.48043 0 0 0 0 0 0 4111792.453 0 31141.05729 0 0 0 0 0 55057.37866 92483.93073 100136.958 0 1290188.703 1245133.565 337022.1729 4456202.827 C15886;C15900;C16895 34-Dihydroanhydrorhodovibrin;Spheroidene;Plakinamine B M+H-2H2O;M+H-2H2O;M+2ACN+H Multiple NA;NA;NA 533.456 16.7 4;4;4 533.7122_26.4 0 0 0 0 0 0 1355434.055 3167659.183 3643395.729 2717779.229 2372012.728 3137197.533 5018672.172 3511006.163 3083079.397 2932214.297 1818598.781 1887569.414 5619955.36 2765275.94 3325774.523 3146962.731 0 4954240.595 0 1334584.785 1919264.015 4654754.503 1318082.507 15131296.62 3100084.429 2240573.073 706054.4793 2486536.247 4183526.092 13578183.27 4222029.723 1457781.477 2695879.26 3843125.173 3924299.849 1800890.013 2724102.154 2044900.743 0 0 0 1371032.803 0 0 0 0 0 0 5348384.298 2974451.248 0 2428329.864 3999952.635 4411368.883 4385276.072 2842340.435 5760643.753 0 2904191.633 5536264.364 6992778.217 1802768.202 3790455.992 642714.7373 10251125.02 6327692.26 0 0 3155636.444 4013981.738 5725197.742 2032833.675 4215871.428 2582906.028 6151054.957 2992152.339 6596910.515 5590747.238 5443931.781 3576828.886 2203689.582 2525771.781 4165034.45 3051921.955 3821152.352 4401548.162 0 0 0 0 0 0 0 0 0 0 3648627.61 3707231.639 1902097.567 1136860.929 4803179.98 9443040.903 10003746.05 3936788.192 2369022.944 1921264.086 4560276.553 4788304.536 5183554.462 2915984.818 4900778.77 4091236.006 3813261.801 4321297.642 0 0 1099653.138 3302957.88 3507248.023 5518251.421 2490131.543 5235823.107 6368658.501 4703824.055 2721004.082 4360224.473 7202119.189 5501139.332 2815226.061 4806497.652 2456060.809 3372448.368 4626687.525 5807241.02 0 0 0 0 0 0 1549976.163 0 0 0 3336084.346 1963311.051 2597579.534 2481778.156 3097871.576 2054922.332 16070024.53 13460286.24 3163507.372 2516818.264 3809955.492 2112952.878 0 2524738.959 3109153.561 3965298.449 3138269.172 0 0 3405032.97 2937874.491 3949949.389 3132152.81 4443188.427 3600657.876 4848420.446 3520539.61 4878683.508 3205630.001 4324926.054 3768508.47 4013398.221 2804778.96 2705495.461 1747621.939 0 0 0 1262141.468 1167454.934 0 - - - - - 533.7122 26.4 4 533.8372_57.9 583897.2585 0 0 0 568507.9399 427749.9485 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 461129.6989 871945.4852 0 0 0 0 142641.6408 0 0 0 0 0 0 0 0 0 0 0 0 0 1241519.259 0 1095300.436 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 492745.9045 0 0 0 0 0 0 0 0 0 0 0 0 837695.4195 0 0 0 0 0 0 1042213.331 0 0 0 0 0 0 0 0 0 0 0 1350054.565 0 0 0 0 0 134340.6017 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 531736.1864 0 0 0 0 210081.2628 0 0 0 3046472.002 0 742655.1553 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 604543.4328 915800.1501 0 0 0 0 0 0 0 0 0 535876.3729 0 0 0 0 0 0 0 0 0 0 365496.6767 529470.4105 0 0 0 0 - - - - - 533.8372 57.9 4 533.8798_24.9 0 0 0 0 0 0 0 1304658.41 739994.3949 0 0 0 0 0 0 0 0 0 0 0 4847483.058 1449343.254 0 0 0 0 0 407404.7431 0 5124301.089 1102956.403 0 0 0 0 0 0 0 0 0 0 0 0 70294.09849 0 0 0 0 0 0 0 0 0 0 445526.406 0 0 6599651.556 0 0 382538.8876 0 0 0 0 0 0 0 1153337.278 0 1251405.465 543999.6909 0 0 0 0 0 0 284246.1225 1146073.285 0 0 3173666.868 0 0 0 0 0 0 0 0 3351101.358 0 0 0 0 0 0 0 0 0 0 296857.634 389107.0408 0 0 825593.0191 2076065.697 2080930.686 0 0 0 833902.5225 0 0 439828.3809 2329601.282 489873.2176 768107.5573 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1752427.832 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 769546.8501 0 770804.7944 0 864281.2918 0 6067047.197 0 0 0 606146.2102 401143.6256 0 0 0 301045.1288 660895.4522 0 0 461382.1241 0 0 882364.6531 6182503.948 0 0 0 1643932.474 0 723333.7058 1303412.419 0 447586.0861 0 0 0 0 0 0 0 0 - - - - - 533.8798 24.9 4 533.9118_67 2203128.866 1489420.121 1665980.439 1525152.253 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1368617.73 1104528.089 1306195.269 1240029.494 1141638 1174504.836 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1600690.089 1353101.59 1174983.394 1785453.605 1674148.777 930738.6627 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 616404.2835 853838.4289 2328591.895 1635816.601 804007.2615 380034.5642 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1541272.01 2016040.175 1636859.004 1094801.566 - - - - - 533.9118 67 4 534.0005_192.1 0 0 0 0 0 232246.6764 0 0 0 0 0 0 0 0 0 0 0 0 1531607.332 0 0 0 0 0 0 447397.7248 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 707029.6996 293460.2122 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357607.0762 408888.0459 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281218.0383 0 0 0 324916.4323 0 0 0 433117.595 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 898536.5307 424682.0738 0 0 0 0 252712.6588 0 540843.1064 0 0 0 0 0 0 0 232451.6572 0 0 0 337406.3022 398595.1402 446620.7641 0 0 0 341035.5043 645640.813 0 508551.7902 443308.2997 627176.8385 348738.5675 0 0 0 0 - - - - - 534.0005 192.1 4 534.0525_24.5 0 0 0 0 0 0 323056.7272 664173.9933 937379.908 965704.7695 1173361.204 1112528.078 1386373.534 863561.7687 1831480.661 930429.0282 488481.9672 854606.0778 1313615.668 568237.4995 855741.6332 792516.3829 0 1279458.949 0 0 507385.3771 1447717.097 566207.7118 0 1327520.594 751310.636 0 335540.0978 536910.1703 0 1129130.827 1519279.604 467345.439 827788.6063 645040.8691 661212.6842 695275.126 612716.2352 0 0 0 0 0 0 0 0 0 0 968960.3712 761371.4219 0 766564.3177 637992.0317 970311.8185 909149.2474 798190.9098 767876.5927 422371.8918 705414.0945 2115192.069 682726.4705 622226.8495 807790.2733 403168.0554 1861535.116 771416.1583 0 0 569040.9685 1245395.214 1373409.72 794703.2901 1159572.349 226186.7904 571180.5472 409740.0747 895845.9646 1007833.429 1823185.776 716395.9877 1239984.741 765337.626 838697.2857 851570.0981 619426.4497 1386721.944 0 0 0 0 0 0 0 0 0 0 1101835.813 859180.259 603671.9627 703699.0964 1665614.873 1238158.407 1363620.901 702596.8965 468321.9327 437812.8753 1114774.784 924781.6835 1118130.07 694426.0112 672785.8795 1187496.807 763699.48 913150.5123 0 0 550458.1154 640349.2921 1245229.732 916759.4984 513012.355 586928.379 875107.6048 824808.516 767501.1604 733554.1075 963570.145 1518352.11 883681.7697 651169.7979 566894.0334 575329.1769 955891.1142 1014885.792 0 0 0 3663549.133 0 0 0 0 0 0 887272.9336 778684.588 468705.9019 464446.3589 1039990.571 513921.0195 0 0 966361.8499 678342.1207 1085071.369 831336.9255 0 358717.7094 1208488.772 1004777.537 683958.8696 0 0 413003.8108 632006.1509 1772667.299 914072.8756 695129.3193 771700.5822 1003364.593 856940.175 1828302.079 476107.3338 1118603.125 914466.3922 1199355.045 1487816.719 1072659.149 396462.1032 0 0 0 0 0 0 - - - - - 534.0525 24.5 4 534.141_72.6 0 0 222870.1188 186556.147 0 710606.413 0 0 0 169247.4299 505496.272 2020284.666 541412.1996 0 0 0 0 0 161955.3836 0 460241.0472 3431025.227 156809.9052 713731.2155 206935.9346 300983.0034 808190.683 1292237.309 0 972257.6521 481885.9636 443459.9521 96573.70736 0 0 1696447.937 1528143.698 280075.2059 0 1079266.958 0 1187158.479 0 0 282253.5864 352134.404 0 0 0 0 0 0 0 510175.4814 0 0 0 0 112323.5355 1030579.147 69104.40505 0 228276.6532 0 0 0 0 443628.8263 912812.7851 680203.5024 0 598209.1191 0 0 982469.0729 0 0 164866.4135 41009.80704 371281.3864 249910.4259 38547.33847 518006.6053 1018841.088 0 1054073.291 492727.8022 90707.27458 122590.0877 429561.1827 0 432509.8614 386261.704 451056.4062 0 0 0 0 0 0 375797.2145 201555.5272 257202.4737 0 0 0 298534.0854 0 0 2010440.123 0 0 421404.2735 244922.6503 367328.5679 0 257263.6139 442635.7302 316176.6744 923623.4504 0 0 0 0 415423.763 425229.9036 529658.6247 0 957976.5522 0 357292.1118 293248.161 689873.7295 0 584577.7116 250968.8761 295492.2562 0 0 0 379677.538 340018.5477 0 0 0 0 0 0 0 0 1345027.675 0 0 0 542775.5554 201610.5044 0 0 464423.0114 774503.4112 214179.3857 331964.8568 0 0 0 465337.4358 0 0 0 302055.6189 122596.5797 0 0 788765.8316 628340.9288 420245.0932 314867.6726 0 0 584489.969 0 799480.1023 0 228131.7012 1427435.66 207814.0481 188159.9426 0 0 0 0 C17752 cyclo-Dopa-glucuronylglucoside M+H Unique NA 534.141 72.6 3 534.2969_45.8 105792031.1 221404241.7 176026215.1 234463059 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363868131.9 250141420.3 345490823.6 325567139 277035050 260792455.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345398387.2 322990439.8 330020304.9 302998607 285228869 267277779.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349806871.1 334259408.1 417078670.8 390555922.5 397103605.1 371262722.1 0 0 0 0 30867176.94 31806458.3 0 0 0 0 0 0 0 0 0 0 0 0 0 30385304 30357260.35 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337145074.2 318067040.4 404955108.1 282225893.5 C15698 Nostopeptolide A2 M+2H Unique NA 534.2969 45.8 4 534.3461_35 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320802171.7 0 0 0 0 0 224260110.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 32773276.87 0 35313894.78 0 0 0 0 36286399.77 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36987112.02 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27160218.89 0 41822981.62 0 0 0 0 0 0 0 0 0 0 0 0 0 26216207 0 0 0 0 0 0 0 0 0 0 0 0 30601129.66 0 0 0 0 47066661.82 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246835195.4 344131403.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C17713 dl-alpha-Tocopheryl sodium phosphate M_[+2] Unique NA 534.3461 35 2 534.3735_27 0 0 0 0 0 0 4517192.901 5710246.071 5614156.594 6064049.489 6581629.67 7523161.307 9763857.115 7963600.697 7881077.357 6061901.457 6346424.779 6852811.633 9761488.57 7320973.956 6783868.868 8018939.588 1024017.832 10160352.09 0 0 4631564.931 12622757.86 3404465.818 20191684.03 10056575.51 6557781.135 1838620.018 6112825.169 6727689.599 0 8070270.198 4386255.496 5369702.303 6837440.375 6821648.108 5839410.185 6366936.415 5198061.565 0 0 0 0 0 0 0 0 0 0 11152823.03 4059714.523 0 6716808.904 8533205.149 6908863.498 6040847.281 6622650.843 9061364.904 4223427.101 7551989.637 9785048.292 6754615.035 6837074.582 9520092.519 4945862.03 14986505.56 10632332.67 0 0 6507948.461 9495139.604 6793477.176 4578511.814 5983939.219 3501541.89 8165858.882 7099832.967 9909907.119 6042538.377 9249473.771 7249565.754 8112036.44 5535671.527 7170201.204 4096064.446 5714972.583 4369974.835 0 0 0 0 0 0 0 0 0 0 5892385.34 8702209.739 2507791.717 3696584.05 7104827.342 13999400.85 15609771.21 7001603.652 4326236.277 3785177.76 7397541.752 7082542.784 8321640.737 5779280.008 6189867.505 10381692.92 7515759.283 6819857.422 0 0 5315246.378 7680159.665 7345628.73 5106347.371 5277540.802 7999823.393 11046055.84 4729146.823 5358428.858 4865611.833 10117704.92 10350474.36 5032441.47 6001659.162 4160433.639 6023221.065 13207789.95 7081105.492 0 0 0 0 0 0 0 1579201.321 0 0 6903734.563 4160886.145 4368649.381 4012087.773 6516009.752 4205679.265 16328405.51 0 7977125.131 5399846.096 7463634.913 5754108.642 0 9801121.244 12196593.48 6520411.425 7468983.079 0 0 7543293.921 5985022.715 9167844.78 5680750.645 6304072.585 6930265.529 8926332.72 6457823.633 11668390.63 7812070.872 7569107.076 6115776.558 8886602.148 6715959.425 5627222.408 3142490.019 0 0 0 0 0 0 - - - - - 534.3735 27 4 534.393_38.7 0 956059.6478 843523.5651 388588.7808 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 443381.419 0 0 0 0 0 0 0 0 0 0 0 0 504180.4623 1227872.79 524865.1395 847858.2359 1686632.59 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 537782.5596 488020.3696 952316.4023 685547.5698 493836.748 577722.9266 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1542066.576 540339.3083 632986.9728 895963.3917 662072.8454 478558.4449 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 437875.9689 970790.5073 1046839.878 0 C14495 Eburicoic acid M+ACN+Na Unique NA 534.393 38.7 4 534.5807_57.3 0 1510502.804 655711.0695 665960.1436 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5847108.351 0 0 0 0 0 0 0 2656152.503 0 0 0 0 0 0 0 0 0 0 0 0 1013601.379 865652.0778 2153919.162 1442808.673 1197219.435 1603284.075 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1070296.357 0 0 0 0 0 0 0 0 0 3415467.893 0 0 0 0 0 0 0 0 0 1135395.405 1389248.638 2563364.762 1912584.042 1817812.123 2164103.768 0 0 0 0 0 0 0 5719457.835 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1726906.582 0 0 0 0 0 1416043.254 0 0 0 0 0 0 1836246.226 1980855.501 1889481.794 0 2630833.445 2842850.756 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 845244.8815 0 0 0 0 0 0 0 0 1232478.071 0 1319766.264 0 0 0 1181411.428 2833563.383 0 0 - - - - - 534.5807 57.3 4 534.71_29.4 0 5592546.32 2164532.726 4454727.007 0 0 1721992.277 5663080.818 3950079.912 2578872.042 3816418.738 4059895.184 5052356.857 4690785.309 3708873.683 2872721.628 3332451.71 3209762.45 4785187.763 3550038.522 3301898.363 4407104.903 0 5796492.886 0 822545.7342 2866278.838 6227669.809 2443836.411 8930671.88 5221913.696 2777696.837 0 4467295.198 3199421.922 10858782.69 3139123.051 2551943.861 2279431.033 2398518.031 3064479.599 2745345.187 3035813.905 2934940.386 0 0 4271358.15 2803940.759 7622787.199 3905041.367 5311537.573 4742089.188 0 0 5918423.933 2838983.988 0 2078473.26 2926843.138 4230729.926 3574999.408 2987126.276 6513970.309 2317031.494 5940550.659 6634809.538 4043623.775 2996774.967 5380190.8 2021698.182 8693550.812 4945872.983 0 0 3061591.572 3063646.461 3722272.32 2776637.406 3850627.538 2174065.133 2917603.876 3119429.13 5872579.204 4090981.56 4828780.139 5351203.171 2683883.024 2170065.757 4657280.392 3093588.611 2121264.172 2979283.964 0 0 499134.7432 9020555.25 6958558.499 5477073.939 5019361.009 6611543.727 0 0 2744609.607 3388854.12 1386228.945 1589811.474 5156902.506 7441560.97 9270462.433 4128991.676 1553940.437 1908723.066 4591697.081 3649703.416 4363652.026 3913569.22 3616210.271 5292617.764 4011391.724 3093561.505 0 0 3264798.055 2756256.322 5445696.281 3955615.062 2726598.846 3084938.86 4081420.989 2237611.292 5302932.044 2013078.438 4979821.236 6706034.384 3807710.132 4607896.16 2226492.787 3792758.794 4226463.677 6779276.771 0 0 3879272.606 1652183.392 5260145.876 6213469.688 2065448.555 3098769.265 0 0 3917208.986 3824695.215 2005651.672 2151267.96 3839014.574 1809722.902 9217532.164 9079686.451 4437871.648 2863095.383 5095503.453 3761256.297 141775.5921 1670010.409 3586309.003 4429549.147 3633254.951 0 0 4532821.633 3561940.416 5849974.751 3153854.66 3386212.073 5107497.167 5992897.751 3837998.871 7975399.193 2047059.165 5403014.617 5351002.438 4734100.735 5060504.227 2291228.927 1984794.894 0 0 3486147.511 2872835.324 3527432.611 0 - - - - - 534.71 29.4 4 534.8078_59.3 1539518.794 8798243.503 8095118.308 8001886.126 2400079.567 1881994.327 1502185.706 1059242.327 952143.527 348451.991 0 0 0 0 1509880.163 1276000.218 2709894.736 2244708.884 0 1226811.579 0 925569.5279 3765422.599 1493312.8 3634245.496 3689831.221 0 2513262.248 878235.4357 0 1484878.81 1393810.736 1515419.787 1727004.756 1267938.727 0 0 0 1437504.636 2121815.05 1913761.62 1729403.394 1349732.577 853304.3098 3198839.889 2829899.174 8507710.521 9244419.297 8497805.25 7463771.528 9723234.156 10000479.5 3124950.279 3215946.522 1382686.666 1634348.273 1938090.871 2348520.958 1636801.036 0 2076340.252 2008608.59 2269849.97 1471036.256 1713351.687 1906754.461 1397761.027 2081865.996 0 1676735.882 2471403.693 1741509.911 2574733.016 2729660.487 1261970.494 1567062.358 2158904.997 1153304.247 1207289.802 1577030.202 1411780.725 1805990.351 0 1417070.989 1519508.385 0 1422313.432 1475336.343 1624707.639 995130.6262 2088186.721 1490939.484 1809789.046 2159986.033 11848455.06 9761012.727 6142337.681 5708972.549 9610087.237 9890349.112 2457903.548 2877082.116 0 1726424.673 1045078.762 1374564.229 0 0 0 0 3110680.395 0 2639394.044 0 1081986.881 1367141.492 1396625.688 1580207.939 0 1125599.02 2573401.675 2469825.684 1235354.355 1400041.842 1559540.87 1013459.258 1995664.292 1643733.519 0 0 817161.4181 1757445.613 0 1511600.157 0 1318970.302 1453896.511 1867820.357 0 0 2225848.452 1470772.053 9313489.917 9161576.995 6150779.28 6279015.173 8362843.249 8758192.415 1879915.031 2253381.236 0 2006803.886 2203331.668 0 1468133.954 1604826.264 2767173.212 1167253.942 1491531.428 0 634478.9684 0 0 0 0 650417.9573 1390529.492 2354295.418 2303763.843 0 2324211.483 0 2334242.458 0 0 0 1566738.696 0 1812629.207 1340639.166 0 0 1367852.888 1202753.396 1182415.341 1313242.658 1240012.647 8529634.048 9040209.93 7063904.588 1220454.965 - - - - - 534.8078 59.3 4 534.8712_28.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320626.0904 0 0 0 187994.3787 157254.9924 0 0 0 0 0 0 0 0 0 0 0 0 0 1139774.749 17562073.39 0 0 0 0 0 0 181406.7645 0 0 0 0 0 0 0 0 504994.3844 4121833.866 517431.3093 0 0 0 0 0 0 0 1171784.177 1456294.035 3311559.005 0 0 0 0 0 0 0 2040450.73 0 650605.5575 0 2522905.419 0 0 0 0 1447465.869 0 0 0 0 0 1088358.786 0 0 0 0 0 2317760.447 0 0 602112.9022 571037.965 0 0 0 370310.8811 160885.5129 0 1949710.149 898175.0542 0 0 0 3623395.845 0 0 0 0 0 0 0 0 1409871.005 0 0 0 3088670.997 1005776.407 0 0 0 0 8960811.063 0 0 0 0 0 3035985.561 0 0 0 0 6284713.594 0 0 0 0 0 0 0 258482.2303 0 441347.8247 0 0 0 398321.7855 0 0 0 0 0 0 0 345193.844 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378690.4867 550558.7203 0 0 0 0 460801.7094 383189.3785 317018.3627 314618.0311 310693.1135 294071.9807 - - - - - 534.8712 28.9 4 534.8837_26 0 0 0 0 0 0 6152369.241 10968563.3 14642841.03 9699733.308 10419320.52 12958198.27 21917204.99 14609301.81 15487481.21 13220973.66 13143390.19 12503707.63 18695001.71 13842502.9 13078415.04 16165370.7 0 18641318.63 0 0 10059255.18 28299804.81 10305451.94 0 23634400.72 9507259.218 0 14521559.78 13961763.83 0 12468247.24 9523690.578 8184555.799 16536407.92 13483387.37 11018431.58 10924295.13 10646755.55 0 0 0 0 0 0 0 0 0 0 20995894.82 10386155.2 0 11139041 16904091.02 11497575.07 12973519.09 10809171.95 14351229.08 7153903.937 9844962.049 20208849 12167314.66 10310473.67 15089650.72 10378637.29 27474540.47 16794224.48 0 0 9797181.831 15830132.52 14051028.31 8742503.149 13603878.01 12070958.98 14430905.23 10684560.75 19799971.69 13759185.32 14976070.07 22554569.82 11996474 11849190.73 12067266.16 12176889.87 10885600.4 14880356.07 0 0 0 0 0 0 0 0 0 0 14504595.46 18261479.06 9445279.358 7639753.248 17393468.07 24974769.46 28107045.78 16218891.11 13128818.8 8162133.262 14351993.91 14032893.26 15853926.56 13268901.38 10438657.07 15532950.32 14654359.87 13710726.11 0 0 14204081.84 13147092.03 13989305.9 11922854.87 10426280.31 11285810.31 16472393.33 10802185.28 10887019.53 11992247.89 20071997.17 21378707.26 8103307.73 9823017.535 10560470.19 11180602.66 13850947.82 14803153.85 0 0 0 0 0 0 0 0 1820452.582 1819583.572 14175202.58 11608980.99 7775487.813 9666433.189 14011143.71 9084767.779 0 0 17724237.35 10391416.83 12078950.35 9645915.056 0 10969395.94 20706154.47 14802535.29 18411804.63 1820727.206 1820993.675 15909739.82 13131137.86 20909058.73 12431411.14 17296300.82 13662222.75 20222886.69 12516094.48 29407820.88 14931809.28 17595945.65 15221542.91 20863076.62 12664881.6 10541426.8 6789675.027 1820685.561 1821433.131 2978269.091 0 0 1828953.097 - - - - - 534.8837 26 4 534.9647_79.2 0 0 0 55573.44613 3353922.328 3659225.068 1792956.287 1841593.328 3779438.891 4870227.617 4805038.088 5612793.559 6958759.184 3754050.369 2449346.563 6561605.767 4119606.072 1974000.728 3363059.397 3475028.24 4446497.318 5666376.991 3516031.008 3214829.319 2941549.197 3929543.667 4413011.506 3450677.711 6045574.279 5357496.068 4995384.557 2771163.678 4330892.822 5320016.101 5412389.645 3283508.001 3783626.59 7155609.628 2660367.414 2916804.433 4484409.037 5415938.649 4609538.285 6249261.892 3761208.822 3791351.084 2549363.015 202661.0183 0 271806.0086 357974.4433 661774.3464 2191459.858 2277494.965 3458045.482 3634048.774 3496997.419 3039125.206 3512437.399 5393958.834 2973911.397 4226039.125 5428941.743 5315582.486 3085515.07 2598193.358 4026988.056 4983479.903 4708217.732 5364585.975 2882499.318 4559754.286 2369055.581 2462047.448 3464619.443 5868911.654 4657178.571 3067240.634 4184861.104 3776283.528 4263417.198 5464265.182 3745673.384 6633402.819 4115740.684 11221839.53 3040183.929 4611583.934 3310754.928 5344531.461 3780812.731 3719773.374 3651252.24 3546478.123 0 543174.4077 453607.9842 227323.978 769729.1221 623409.5295 1953979.604 1823591.074 3961181.063 3301400.57 7157654.982 2974798.184 4585685.56 5038825.679 4578651.1 1821425.231 6178370.323 3075883.398 4813951.145 3448069.839 3044796.802 3733701.746 3587663.035 3942082.447 4014412.014 4157481.5 1645964.408 1688129.222 5409050.645 4791745.044 7237126.396 4561133.408 4422863.074 4051145.776 9241239.163 7009058.804 5038611.578 4299582.161 5716907.447 3716560.241 5686672.221 3685763.923 3865887.651 3843957.733 5301285.681 4476347.389 2914066.985 2814866.732 645128.0313 700969.8066 381184.7591 632999.8572 961539.0009 981132.943 1768530.226 2097380.452 4563296.379 2657540.069 2811839.72 2630780.175 4372947.974 4816631.424 4359351.799 0 3599401.98 5072221.815 4806255.079 7299450.889 3871722.796 4219199.876 2616340.564 4501601.574 3303020.461 2151485.959 2015608.486 5244425.282 4259309.943 5769715.72 2149476.616 4220073.9 6537305.924 7679164.991 4807245.921 4040060.84 10417679.63 3691030.302 4272841.689 5297062.912 4565435.882 4374045.873 6259170.216 3294850.651 3074925.042 1021068.921 991492.3675 858104.2022 1943001.078 - - - - - 534.9647 79.2 4 535.0351_96 0 0 0 0 0 0 264055.4377 0 0 0 0 0 0 251377.4829 415977.4539 0 0 0 0 0 0 0 307585.6597 194946.3783 0 0 599399.8881 0 0 393530.6738 0 319036.5626 183223.2188 0 0 213044.6422 0 0 0 0 0 0 203849.7375 0 0 0 0 0 0 0 0 0 332824.5301 519114.5642 0 257652.5199 420558.3192 252545.6398 0 0 185205.855 199890.7706 0 144316.7575 179682.186 0 0 356948.011 0 0 0 189264.2759 553493.9707 556794.7657 227130.4377 272664.2175 0 0 203365.9033 241383.9687 0 242134.8374 0 0 0 0 152826.3323 216640.9805 291706.7663 163670.9519 322003.1555 315609.6897 762819.8344 217222.3767 0 0 0 0 0 0 315058.6768 411613.7746 321569.1219 0 0 324981.0786 78424.17874 152752.0447 0 0 0 239635.7202 444959.9151 341532.0738 0 134152.9194 0 336134.1342 0 0 402332.6513 274178.0261 197835.8354 0 0 265347.6417 0 418903.4516 0 0 215765.3403 0 0 0 0 494304.5541 302055.2015 0 575762.2897 396577.5353 453546.1493 0 0 0 0 0 0 0 280038.6841 310989.4321 541312.2755 0 91298.69657 75692.77249 0 296484.059 162144.9763 171091.1637 0 0 310888.3611 808323.6116 0 631699.5103 0 335801.2399 307684.4104 332054.8748 269970.8893 0 387522.0787 0 163992.8911 495660.7503 0 0 512385.755 426986.0934 0 615793.4615 0 0 0 306220.5654 425726.9171 543863.7568 515142.7473 0 0 0 0 C16155 UDP-L-Ara4O;UDP-4-ketopentose;Uridine 5-diphospho-beta-(L-threo-pentapyranosyl-4-ulose);UDP-beta-L-threo-pentapyranos-4-ulose;UDP-4-keto-D-xylose M+H Unique NA 535.0351 96 3 535.0465_24.6 0 0 0 0 0 0 0 320433.7276 1059054.581 701501.5111 729976.3484 742764.4535 1039088.949 1439093.117 888154.3381 910964.001 977823.4159 0 1403436.438 0 1067921.003 403268.6117 0 511174.4631 0 0 295394.2793 1290495.606 1157764.936 0 1055343.775 0 0 551040.8113 547575.7793 0 1345703.478 378407.959 0 554918.03 769758.083 134711.0878 253769.243 582471.3103 0 0 0 0 0 0 0 0 0 0 1470920.131 507757.4558 0 891919.8305 1014224.203 809536.2979 341103.7906 1257907.439 576253.9492 236250.9678 479692.3317 629480.9363 0 891609.9948 298986.5148 340414.1561 1266064.115 793261.5244 0 0 283669.4337 1125496.823 1294613.183 0 846435.9393 557901.8768 869064.3451 553115.014 1101162.521 0 1367878.349 0 436392.4828 758195.5111 988512.2317 1116107.4 701110.569 1086195.455 0 0 0 0 0 0 0 0 0 0 836169.5582 1005199.943 519550.5328 743861.0377 737340.863 889312.8076 1369147.625 767929.0882 864339.4257 443395.3699 1225189.255 693344.8392 647086.7292 516314.2962 598490.2606 732742.1573 1357329.623 1061843.029 0 0 599702.9176 608834.2429 890638.1342 823687.4634 469540.9125 758966.2083 1070140.823 565650.8807 0 963901.7771 2908661.133 895336.3419 0 547887.1066 1104861.176 793808.9196 636637.158 944545.226 0 0 0 0 0 0 0 0 0 0 1094240.851 192430.6155 659186.4411 851801.7161 1741882.436 459326.8186 0 0 1094605.469 0 1408876.953 444965.8792 0 629929.9604 1017350.148 905712.4718 0 0 0 619066.8688 317566.8807 537211.4861 855389.593 1009172.284 599601.2752 1480985.606 390931.0118 1579967.538 0 552429.4175 1871901.927 1645342.438 1154106.393 431403.6271 106263.6927 0 0 0 0 0 0 C08102;C15189;C15359 Cefamandole nafate;3-(4-Chlorophenyl)-2H-1-benzopyran-2-one;3-(p-Chlorophenyl)coumarin;6-(Dibromomethylene)-17beta-hydroxy-androst-4-en-3-one propionate M+Na;2M+Na;M+Na Multiple NA;NA;NA 535.0465 24.6 4;4;4 535.1298_78.3 0 0 792855.4381 0 0 657381.2496 0 117482.9546 0 790169.5577 233973.5681 1680177.747 869413.9753 1552450.09 440528.1906 659187.8267 0 0 0 0 346200.8645 630006.8792 684531.1369 1329329.666 498380.1084 0 1338189.765 180212.1804 163671.2181 0 0 127733.2654 172653.6493 194299.5077 3388894.952 0 0 0 330594.4724 607741.7516 897088.7434 693036.0369 425230.1136 1528461.131 0 288264.9595 0 170983.9976 1964918.332 236272.3772 0 0 114485.2436 280309.5691 808787.949 853960.7468 315531.9762 3714858.22 1301931.655 0 713421.544 0 760390.9617 194728.3445 403194.5413 182911.3178 645905.679 726460.9207 2037452.456 261883.7818 458780.25 1597608.588 0 0 357917.0642 1321277.309 305213.9147 257529.505 644119.4064 625967.6475 444282.0897 218876.4818 1404672.513 364945.9214 0 0 267530.4246 240029.2753 1222169.181 644071.8092 1211939.416 0 2942850.066 430535.1365 0 0 595990.9291 0 0 0 0 0 992333.7643 0 1061908.355 0 462893.473 1972765.962 0 0 263259.9577 2011155.503 475775.0169 2089246.005 560600.4566 572994.2415 0 1869448.751 105789.0665 641137.3025 0 0 706920.8266 57755.35169 713997.6611 660827.2692 127078.6251 0 1302421.046 1122271.027 1097874.197 882279.6182 1477016.119 629642.2196 197533.2685 0 3574.141976 71505.62612 441904.5177 0 484234.3163 0 0 0 0 4062217.432 0 952710.6283 0 0 652870.3972 0 807596.7876 0 199405.8966 169687.3943 0 0 0 0 221422.745 249899.3215 0 0 0 848784.0644 757445.1235 0 0 520007.4505 348656.0902 1591795.309 0 2092078.048 579958.2523 304179.7226 188089.4388 829949.5489 508681.745 322470.3855 734034.1684 1584094.471 284488.6972 660513.3003 258278.241 0 127095.403 1188614.933 0 394546.148 157703.0546 C12017 MK826 M+ACN+H Unique NA 535.1298 78.3 4 535.3009_43.9 32581717.5 87609107.94 43387321.57 71669263.57 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58523018.71 77043033.61 84817815 47231208.97 58425893.06 72359766.63 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128229802.5 91913495.51 71088884.66 94083031.75 146151588.8 85364516.99 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 70622527.61 96381672.25 81278021.07 82581240.13 123677030.3 79924452.84 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3908308.705 0 0 0 0 0 0 0 107068034 102059147.9 84757391.32 42701667.35 C09131;C09866;C10599;C19992;C20437 Chanoclavine-I;Huperzine B;Homaline;Rhodojaponin I;Grayanotoxane-56101416-pentol 23-epoxy- 614-diacetate (2beta3beta6beta14R)-;Fumigaclavine B;68-alpha-Dimethylergolin-9-beta-ol 2M+Na;2M+Na;M+2Na-H;M+2ACN+H;2M+Na Multiple NA;NA;NA;NA;NA 535.3009 43.9 4;4;4;4;4 535.3754_27 0 0 0 0 0 0 268155.449 296882.3624 759358.0138 898158.328 1407835.748 1040308.752 1007741.618 737989.6727 592570.6136 622895.2502 597548.1362 548987.4281 1625921.298 474733.1104 839972.8445 1232319.329 353052.97 0 0 0 878360.3221 2476311.604 461813.6923 51692432.97 1777622.849 867710.7896 921268.4683 400720.2234 1003318.304 33006948.09 830003.2996 0 629401.7954 1503973.259 943685.6173 604124.7631 0 539528.8232 0 0 0 0 0 0 0 0 0 0 0 926621.3544 4260198.925 5078854.963 3216021.293 0 0 2577816.668 4779220.669 4787275.514 3110369.492 6153626.26 3512188.714 5697911.411 2621386.249 0 8583652.486 5845200.492 0 0 1999637.671 0 4936418.179 6322427.522 4087567.034 0 2303559.156 5263839.662 6952997.402 3369166.937 7131190.045 3328391.403 3706658.426 3945637.355 982435.1959 4565092.36 3733632.755 0 0 0 0 0 0 0 0 0 0 0 3381268.379 2410250.468 6449232.219 0 0 11096486.51 8007025.629 0 3880602.107 1490489.935 3715800.813 6331596.193 4510287 5274497.048 8806626.426 0 0 3725787.879 0 0 3183250.115 5114513.621 5328202.551 0 1532221.455 6533670.871 7746071.35 2269346.747 3405310.124 3734619.47 8789472.747 0 3918764.319 0 1708557.917 1169279.421 528393.1973 7602517.942 0 0 0 0 0 0 0 0 0 0 859551.7317 197510.5333 1227406.222 1183324.221 1671373.828 499544.6496 34290751.57 42833362.04 1386159.703 722225.5477 1284788.52 839008.5522 0 3569716.705 4123177.024 998639.1 1767696.072 0 0 1862655.368 735348.3645 1072815.496 1007472.738 2037019.545 1499865.741 1742180.051 1049427.776 3307985.483 1940681.133 981769.5118 1219499.735 2016940.609 1933705.686 1172633.122 472835.5016 0 0 0 0 0 0 - - - - - 535.3754 27 4 535.3853_26.3 0 0 0 0 0 0 1743762.354 5281445.054 6643882.287 2776867.604 4975196.444 4058617.976 7864773.132 7463756.809 3984319.509 5883698.156 3847812.475 4904541.563 5752365.902 4871332.26 4049380.579 5623148.288 856931.0082 9021008.944 0 0 5125190.144 10209563.78 2002585.379 44874896.32 5880161.514 4597196.03 1500634.583 4307881.024 7021564.868 21267314.5 5159674.527 4482377.351 2590406.563 4199203.868 5454826.717 3631926.142 3521332.244 3992266.834 0 0 0 0 0 0 0 0 0 0 7921953.458 3743962.569 0 8747689.427 9154540.658 4155113.644 6057680.101 3014281.817 10261059.97 4651040.528 5284829.362 12695023.58 8326609.356 7986019.014 6674252.131 3301998.856 24362256.27 3503271.339 0 0 2913515.763 4211684.977 9607467.274 5521497.803 4394455.382 4849716.317 7841339.882 4152402.733 15078062.44 3633648.24 7081220.789 3885898.682 7501462.357 2869800.842 1792782.287 4230961.339 4561172.243 6605742.701 0 0 0 0 0 0 0 0 0 0 4790390.562 10638183.49 6516851.926 4869741.451 7658771.606 21281240.25 16553774.52 5296513.873 2657164.066 4585077.056 4259163.969 7326876.936 11532299.18 4895238.898 8678997.938 9205822.594 10670086.97 2069660.171 0 0 3867739.708 4602674.991 6205809.185 1948747.048 1460687.077 2380693.1 4278301.451 631863.7205 5034337.79 4683130.737 7769747.844 13531366.22 3482276.98 0 9121705.038 4747201.331 6000229.917 3576461.957 0 0 0 0 0 0 0 0 0 0 5003447.291 3381197.184 3484708.783 3113100.872 4198100.685 3346077.003 24009222.56 33453392.06 5913318.961 3854604.786 7424213.587 3781260.048 0 3569781.188 4412251.174 5334794.177 6071845.454 0 0 4557861.343 4997183.865 6762574.461 4882155.156 4690555.886 5724320.824 6136218.145 5001211.666 7221762.613 3465155.382 5110887.113 4319838.595 4782954.737 3858256.377 3087637.455 3188657.736 0 0 0 0 0 0 - - - - - 535.3853 26.3 4 535.4001_26.1 1701768.384 969548.7825 1783166.161 5324392.392 0 0 8069446.273 4109327.263 4491075.76 2145994.451 3629314.338 5188657.719 8145840.14 4385026.769 4584893.265 4337890.353 4382255.692 4312579.883 7320792.937 3207835.057 3184079.829 3602044.231 0 4903328.916 0 526784.8551 4671178.013 6761742.193 1850212.483 0 0 6504795.228 0 4258152.125 3980801.016 0 5046551.729 3988597.19 1900473.643 0 3593857.718 3403412.517 3779786.118 13144260.89 0 0 1199187.748 729140.0635 3620130.996 3408390.276 0 4929142.525 0 0 8344556.931 4266619.526 0 2207473.711 4453066.389 4142094.491 6186467.422 3650506.66 5772099.905 5924598.385 3826275.626 7327137.024 7161254.75 4267156.335 5733259.727 2862679.47 10579856.67 4666455.667 0 0 2943938.737 5168394.996 4833264.188 4735133.552 4917782.41 2713214.127 5703334.607 3546404.448 6336372.635 6358877.693 6318750.967 4514066.454 3378318.346 2102364.563 4688788.139 0 1310612.73 5794190.309 0 0 0 0 0 2539425.007 0 0 704033.1111 593056.4977 4009633.147 4999369.727 3455501.229 2613366.28 4967443.324 6892099.047 7751068.968 4775649.793 2799306.38 3311042.393 4313611.495 3680463.05 5899825.705 3481419.098 3465813.099 5546557.568 4562069.984 4824798.059 0 776494.4511 3613295.44 4161023.012 3677469.368 3118656.409 3981563.943 6727937.502 4983099.782 3569106.735 3130739.512 3488487.123 6391277.208 5970914.419 3343843.495 19257649.05 2622619.989 4021987.58 4602518.65 4644057.828 1186013.361 676500.3102 1127408.754 0 1631291.11 1979473.848 663613.7113 0 404610.4393 279350.6991 4211464.28 2870879.643 2943571.928 2962745.054 4031550.187 2277440.38 0 0 4694250.389 3243499.634 3526261.402 2557461.573 12364048.62 10768189.09 10127607.46 4036433.302 4552201.74 429472.2729 206483.2786 3421249.243 3600734.347 6090417.015 3557494.221 4914414.142 3963317.407 4476442.253 4661941.7 10773995.88 4457318.255 4631800.326 3871045.094 7799763.855 3496215.596 4241731.66 2302720.442 0 418338.5174 1234426.273 0 0 3595682.468 - - - - - 535.4001 26.1 4 535.874_26.9 0 0 0 0 0 0 3123131.085 5244959.431 7258893.799 5028122.819 6543881.795 6940323.178 10382797.85 6019823.304 5492579.198 5542782.155 5267605.433 5591962.664 8190175.418 5299337.987 5421752.874 5496832.715 1866277.772 8358417.997 0 0 5838255.728 12183400.32 4306228.012 22958059.8 10905159.07 6526637.218 2272823.983 7288035.33 6552940.057 19616511.2 6793460.888 3956862.178 4513138.359 6117022.733 6027918.715 4991889.31 4254879.93 4878350.527 0 0 0 0 0 0 0 0 0 0 8473407.233 3567555.369 0 6246167.513 11703691.54 6091286.948 5630491.415 7514971.072 7995184.184 3357588.563 6441582.696 12176499.95 7682811.806 5109056.561 8971358.456 3593248.955 16714147.3 10304299.91 0 0 6811797.567 8389960.065 8762821.988 5074568.51 10594282.74 4945795.059 7827027.187 6892331.546 13451749.29 5807111.399 6932058.205 7225794.409 7247795.489 5525069.124 3809835.778 5467098.038 5789521.275 5176959.76 0 0 0 0 0 0 0 0 0 0 7658154.136 8328533.833 4611986.966 3033761.68 7319876.379 16736181.11 14429795.59 5051736.796 3615953.205 4471927.777 6330940.953 10354414.15 6468294.179 7833358.945 8328494.841 8110209.519 7215595.103 8344351.777 0 0 6558760.287 6654287.394 8534052.344 3751834.479 5805963.692 5417889.033 10085519.3 6592710.445 1702180.939 7716915.235 12476023.63 12808820.78 2768500.844 0 4693552.684 4641399.418 8787773.954 7119327.59 0 0 0 0 0 0 0 0 0 0 8032112.717 4379258.954 3716702.939 2496535.406 5334348.413 2022711.319 16701023.29 14336911.13 9406278.347 4558280.367 8366218.574 3621932.008 0 3620102.658 7398509.66 7511515.844 7200509.991 0 0 5677014.403 5340964.963 11931391.95 4878855.794 5929269.654 7047636.534 12735509.05 5903463.435 14784516.46 8280179.127 7624093.089 7768911.294 5132520.464 6459123.326 5621655.741 2718797.367 0 0 0 0 0 0 - - - - - 535.874 26.9 4 535.8866_26.4 0 0 0 0 0 0 0 1401758.949 0 1274233.319 0 2148875.783 0 2781936.762 1810266.168 0 1636571.766 1883332.22 2545258.731 1143448.408 1229934.417 1165687.811 0 2288301.872 0 0 432313.2519 0 0 19831843.93 0 0 0 0 1419131.635 13514366.62 0 648932.3663 1448702.944 2077489.505 1355759.64 815455.0152 2145406.907 3166160.214 0 0 0 0 0 0 0 0 0 0 7200527.901 2750714.045 0 793853.3801 0 3848303.573 3904903.396 0 0 0 4989827.796 0 0 0 4601247.389 0 7097498.912 0 0 0 0 5650124.848 0 0 0 0 0 0 0 6167836.553 0 3269268.646 0 0 2009183.784 0 0 4650661.149 0 0 0 0 0 0 0 0 0 0 0 5901163.884 0 1662621.434 6481839.011 0 10232664.09 0 0 4824861.106 2520996.624 0 4462352.677 0 0 0 3824059.743 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7222073.069 0 3151621.515 0 3622665.129 0 3584480.895 0 0 0 0 0 0 0 0 0 987515.0563 2309130.215 1833786.653 1495116.365 1902737.302 2158471.618 1343780.71 16134250.73 18591702.47 0 1088481.342 0 804231.8469 0 0 2283364.528 1827433.913 0 0 0 2856352.316 1505097.837 0 1974843.387 2418464.394 2086344.902 0 0 5084046.714 0 2466797.494 0 0 1768212.432 0 860954.3198 0 0 0 0 0 462422.5073 - - - - - 535.8866 26.4 4 535.902_25.9 0 0 0 0 0 0 4958441.904 2916444.419 0 1177730.849 0 1657138.634 0 3417179.533 1773021.302 2471826.307 2301431.004 1968522.562 2918207.131 2873672.247 2219217.889 2214741.396 0 1823863.61 0 0 1450219.578 0 0 0 0 0 0 0 3066812.767 0 4623293.224 564046.9376 736759.1617 1773651.945 2479743.575 1019813.958 0 6876828.421 0 0 0 0 0 0 0 0 0 0 4418431.633 2136730.737 0 1316857.298 0 1466383.633 3019117.025 0 3707054.437 0 2224811.693 0 4504653.447 2693853.164 1447642.301 0 6441815.857 0 0 0 0 1493748.933 0 1509883.102 0 955709.7719 0 0 0 0 0 1990609.412 0 1083866.006 1874320.116 6044282.897 1713163.397 0 0 0 0 0 0 0 0 0 0 0 1907950.785 2619212.999 1635968.567 1434608.122 2634022.635 0 4568811.797 2688284.619 1391279.201 0 2357624.65 0 2569396.418 0 0 0 2181480.392 0 0 0 1802325.834 1836865.662 0 2331040.136 0 3576642.531 2709369.327 0 2039451.788 0 0 3775987.841 0 11200874.44 2038579.082 2194565.083 0 2578811.85 0 0 0 0 0 0 0 0 0 0 2260798.076 832255.0726 817616.8099 1262788.187 2310715.262 353712.7011 0 0 0 1439384.627 0 1970321.126 0 2915125.564 3141309.853 2380379.568 0 0 0 2683460.576 1769172.763 0 2463906.647 2782064.157 2619082.749 0 0 6230412.525 7387351.857 2906085.124 0 5921752.62 2017118.983 0 1420019.901 0 0 0 0 0 0 - - - - - 535.902 25.9 4 536.1655_26.7 59562727.44 47093621.47 36632186.39 32870252.45 42694359.83 48909777.49 53711069.41 66208210.15 63828821.6 84166018.91 99276330.16 68056642.42 68437353.69 108517193.9 52777502.55 72269943.91 81396255 82171382.24 84266067.38 76894988.86 139747418.4 84382824.22 111004293.9 101830310.1 335738981.8 357047785.9 84038016.02 83371135.42 99740471.25 49250881.65 133432507.5 130095349.5 96837571.56 139024000.4 86256630.84 47746911.2 103175794 84643008.54 114956911.5 107854193.2 127175506.2 182306164.8 151305149.6 168319311.4 47377436.15 51298356.96 167725286.8 170356467.3 456163639.4 20210851.43 11380915.85 11289745.59 28987066.9 21406895.36 50553186.27 54931893.59 74863735.15 52895845.17 58669349.7 66951242.46 64749702.59 89035208.24 87334290.12 252361371 69961246.58 85185688.71 91929628.06 96781095.55 120433911.5 161645749.3 113344170.6 127133600 321889637.2 446476309 86094216.76 160648012.9 116243955.8 96417178.98 123819138.7 85725018.28 138098809.5 142642164.9 69671306.34 140293749.8 84832734.79 142667186.6 98954169.32 163276279.2 197170693.5 172487886.5 148988562.6 121261273.6 129397448.8 147990765.7 105511370.3 114330190.5 332982120.6 10044540.19 0 0 0 0 73393837.4 92603631.88 162543248.2 113465883.7 121163767.6 132923920.3 100517131.6 145955670.9 127527463.7 90870019.06 94312861 121660680.6 59531411.92 170705519.1 127999058.1 41539498.53 55328129.29 134400389.1 64337108.6 217483647.2 169452467.3 251129567.5 172985058.1 149389910.2 190793831.9 142210722.9 160946291.8 131865205.2 128270509.7 187311590.6 170486216.9 157470622 181091111.2 115485393.7 159244112.8 93478468.99 206098271.3 151335362.1 81795620.39 82738122.36 20537183.36 55939810.03 435589864.1 43296072.14 17322419.03 17238119.73 53391424.66 49659603.4 62732833.61 144539841.8 67580393.64 101313060.6 69672225.03 74790129 36852270.45 25433788.68 89774226.33 90785306.35 102482389.8 100607556.1 96119212.38 106693148.9 58198644.45 112068945.9 78806015.22 237825263.3 290282122.9 91401443.96 154277344.7 90435687.28 107075948.5 78412814.59 83664369.68 266938723.7 111907425.6 60044251.24 294156226.6 80393688.7 94660267.78 68325443.85 110994408.1 147429345.6 118560672.7 89116042.73 91250354.96 110728398.1 112235562.8 425470523.5 114046457.7 C18453 Bispyribac-sodium M+2ACN+H Unique NA 536.1655 26.7 4 536.293_44 25866909.85 30250250.55 34252891.44 49690199.42 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9442307.955 0 0 6746735.378 0 0 7817873.727 0 0 0 0 0 0 0 0 0 0 40308046.64 45275203.59 57383501.36 30513756.32 38279518.03 43746922.23 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41937909.9 46696098.75 60010649.09 35030244.14 41101062.12 50091997.14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 42053969.46 55187724.4 56859185.02 48251162.48 55731890.41 47547514.34 0 0 0 0 0 0 0 0 0 4642472.837 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50482819.25 47394193.49 58338840.49 29908394.24 C04217;C17435 all-trans-Pentaprenyl diphosphate;Geranylfarnesyl diphosphate;(2E6E10E14E)-Geranylfarnesyl diphosphate;di-transpoly-cis-Pentaprenyl diphosphate;ditransdicis-Pentaprenyl diphosphate;2-cis6-cis10-trans14-trans-Pentaprenyl diphosphate;2-cis6-cis10-trans14-trans-Geranylfarnesyl diphosphate M+NH4;M+NH4 Multiple InChIKey=JMVSBFJBMXQNJW-GIXZANJISA-N;NA 536.293 44 4;4 536.3783_27 0 0 0 0 0 0 810301.1474 1718819.623 2909203.335 1247288.244 2535924.426 3342745.115 3612822.04 1383097.207 2039485.017 1817796.252 1503377.894 1968193.002 3733769.439 1978300.059 1671888.535 3211152.306 0 3788346.739 0 0 2321744.761 4044509.77 966275.5281 26387637.16 4353061.686 1524503.773 0 2003053.698 2618443.062 19310441.35 2151553.538 1090751.276 1037495.956 2558183.783 2681457.159 1653600.729 1204719.849 1431161.324 0 0 0 0 0 0 0 0 0 0 6045395.117 2122368.658 0 4750612.633 9044927.637 2279691.719 4087996.089 4405186.231 2091140.558 671995.3203 5333547.676 6282250.031 943772.2833 4320457.758 5292846.73 392637.4922 12298444.73 3907207.509 0 0 4425736.423 7858552.366 5968589.563 0 3361098.311 0 5962300.961 2664513.303 8303097.101 2237561.8 6786549.985 3276940.864 2387595.416 239723.9913 4403374.7 4802002.741 1671931.945 4614292.085 0 0 0 0 0 0 0 0 0 0 2475010.61 4872755.002 1336711.52 2808113.881 6262580.519 10804440.12 10323334.96 2312716.332 1934528.514 2974826.656 4472850.227 6838424.6 5983298.834 2823218.04 8109237.489 10375374.2 3681545.115 8149005.827 0 0 0 4239384.99 3892307.406 0 2863434.3 4102216.824 5595188.549 2837785.067 1560364.051 4744737.235 7549890.374 7816676.961 0 0 0 3246134.029 4788251.954 4732963.296 0 0 0 0 0 0 0 0 0 0 3660961.296 1333677.838 1734430.017 971124.5504 2823317.473 1224729.817 20569127.05 24805865.26 3658238.381 1620458.802 3023549.557 2103793.633 0 1496290.347 2993976.524 1958432.334 3082762.554 0 0 3296590.197 1320108.393 3457278.158 1962577.046 2654066.021 1806708.694 3331576.353 1540287.982 5845017.165 2733965.563 1720318.525 2231970.147 3580817.097 2261487.149 1268804.271 1102928.828 0 0 0 0 0 0 C09043 Auricularine M+ACN+H Unique NA 536.3783 27 4 536.3903_25.8 0 0 0 0 0 0 24198277.02 36588089.96 44072853.04 35208894.53 37925831.05 46700125.73 66054762.56 50374753.01 46249459.82 41048165 39801038.85 43291513.95 63148529.54 41715343.46 37232093.14 38385949.89 0 55711668.27 0 0 35468485.41 76609658.19 26020833.33 6766158.853 61731622.55 32402829.16 0 38334621.65 41976528.54 5834842.352 43567889.81 31406432.43 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1088986.81 1319862.208 1427368.066 1258551.271 0 1781601.982 914497.7084 1806483.275 1278067.383 824986.7814 1128948.769 988787.7106 1241260.675 1300707.197 1661553.419 381821.9794 0 1619491.759 1509166.283 1959219.728 1445894.004 1575441.011 1526072.213 3115508.647 2605826.229 1405155.49 0 1794341.011 1084055.708 2366617.029 1144960.693 1106288.81 1697976.981 1719131.344 1247263.293 737217.1155 987970.1047 0 0 0 0 0 0 608521.9721 713294.9263 1184423.535 730340.5203 899079.518 863241.3433 1455169.882 1054256.967 1153418.246 632361.011 1204014.369 1228132.947 1736170.338 1938665.077 957793.6291 0 0 0 1050998.251 601289.1028 730037.0771 1794531.237 1912962.925 1770355.446 842372.8608 1086038.434 1908797.536 2307163.906 1599012.427 0 2889483.757 1468194.559 1912399.015 1533779.576 1585347.945 1505260.092 1597233.568 997800.3274 1088115.38 0 0 0 586487.9176 - - - - - 536.9615 78.5 4 537.0001_60.6 2997062.698 1121784.893 1425159.385 1295679.175 0 0 0 0 0 0 0 0 0 0 0 0 5568060.431 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1779798.286 1795457.325 1100939.656 2529879.877 3690777.952 2734746.578 0 0 0 0 0 0 4543313.367 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106881.5748 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2526627.607 3321083.331 3100775.929 2153943.402 4867125.036 2398468.36 0 682121.2807 2451601.846 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 986985.8555 0 0 0 0 0 0 0 0 2225260.851 2238714.122 2402229.647 2497355.764 3526141.94 3471160.816 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2796180.567 2404064.972 2605463.561 0 C11591;C19030 DIDS;44-Diisothiocyanostilbene-22-disulfonic acid;Fenson M+2ACN+H;2M+H Multiple NA;NA 537.0001 60.6 4;4 537.0313_95.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387403.7977 0 0 0 0 0 272775.4457 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 743928.1337 620874.329 0 504035.1314 0 0 0 0 452541.2564 0 0 0 0 0 0 0 0 0 518236.6162 0 726156.7223 549470.43 0 0 0 0 0 0 0 0 0 0 450661.2505 0 328996.45 0 481955.743 0 0 634884.2839 0 0 0 0 0 0 0 0 665535.7334 662219.8784 0 0 0 0 475733.2442 675146.8462 487016.5481 0 0 409220.9309 424901.3224 395103.3765 639680.9587 725393.9626 389814.6774 423619.2814 785889.8562 0 574651.2152 574160.1017 0 0 0 0 0 603323.7394 0 0 599760.6496 0 428014.1316 539257.4844 0 651257.6442 474438.6176 609663.466 1011235.983 655446.3722 0 2296020.132 0 0 0 0 0 0 1485535.17 492148.3845 650550.5479 0 390879.6896 0 934203.0662 704196.3645 354462.593 530322.6151 484074.8114 443765.0171 645939.4627 562019.7432 0 5021011.305 0 712761.606 462795.1502 516989.9803 474504.9403 615398.4329 1033893.438 649078.2042 570691.6903 534012.548 741267.4866 1232933.497 847590.5427 669416.8722 0 0 0 466704.5433 637631.6696 564362.6691 912636.679 752880.9756 793207.4654 0 0 0 0 C04895;C08066 78-Dihydroneopterin 3-triphosphate;2-Amino-4-hydroxy-6-(erythro-123-trihydroxypropyl)dihydropteridine triphosphate;6-(L-erythro-12-Dihydroxypropyl 3-triphosphate)-78-dihydropterin;6-(1S2R)-12-Dihydroxy-3-triphosphooxypropyl-78-dihydropterin;Butoconazole nitrate M+ACN+H;M+ACN+Na Multiple InChIKey=DGGUVLXVLHAAGT-XINAWCOVSA-N;NA 537.0313 95.3 4;4 537.0975_78.7 1111107.753 242162.6613 0 155037.0759 1832063.895 2495063.475 390321.7011 1979759.861 1646215.454 4722337.821 3374943.46 2732440.133 2407207.592 2302709.125 1206172.213 2632633.559 2304833.967 1035625.054 1686260.803 1399034.677 0 1938301.693 0 2096843.478 2315977.518 597458.8572 0 1228591.846 2313232.03 1634549.975 1743065.15 3645329.282 1352699.559 3115308.05 1558951.868 0 2673523.606 3059417.617 1150710.174 2106153.874 3345204.589 3001418.172 1852617.852 1845516.337 3142300.713 2314420.94 0 613442.2301 0 0 0 0 0 0 1456636.187 0 971879.8102 3026967.279 808568.5137 0 0 0 3566074.757 1413848.442 0 0 709232.5588 0 1489097.045 1734748.604 0 0 0 0 2436293.33 2746724.728 0 0 0 0 0 0 0 2378963.411 0 2370160.708 1008000.733 0 0 2220237.747 0 0 1849271.123 2170943.682 0 0 0 0 0 0 0 0 0 577500.1033 0 0 0 0 1914276.192 0 0 0 0 0 0 1499802.509 0 1934721.141 0 1023873.328 0 0 2176106.629 1564146.447 2479266.043 2173977.899 0 1231172.698 4468820.41 0 0 0 0 0 2537622.653 0 0 0 0 0 1577464.229 0 0 0 0 0 0 0 0 0 0 0 0 0 1256854.014 0 0 0 0 1798488.68 0 2833148.446 0 1218082.733 0 0 0 0 0 1414862.336 0 0 0 0 0 2501629.638 0 0 3932642.698 1746275.841 0 0 0 0 2035579.444 0 0 0 0 0 660978.9309 C11175 S-(24-Dinitrophenyl)glutathione M+ACN+Na Unique NA 537.0975 78.7 4 537.1498_24.8 0 0 0 0 1700215.394 1235785.693 2879943.131 0 0 0 0 0 0 0 3014894.401 0 0 0 0 0 0 0 0 0 609961.4033 820443.0057 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 652280.3384 651835.7008 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1185319.45 1296241.778 0 0 0 0 0 0 0 1698499.729 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4080775.393 3752888.084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 870918.1181 0 1674070.696 2203782.933 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2194684.943 1861927.082 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 428091.1498 0 0 0 0 454945.1797 C00858;C08195;C10414;C11621;C12125;C13534;C13753;C14077;C15110;C15203 Formononetin;Meclofenoxate;Dalbergin;Tectochrysin;Techtochrysin;Isoformononetin;4-Hydroxy-7-methoxyisoflavone;Hydrocotarnine hydrochloride;6-Chloro-35-diaminopyrazine-3-carboxamide;CDPC;Phthalocyanine;29H31H-Phthalocyanine;Pigment blue 16;1-6-Hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-3-ylethanone;6-Hydroxy-2-(4-hydroxyphenyl)-3-benzofuranyl methyl ketone;6-Hydroxy-2-methoxyflavone;6-Hydroxy-2-(2-methoxyphenyl)-4H-1-benzopyran-4-one 2M+H;2M+Na;2M+H;2M+H;2M+H;2M+Na;2M+Na;M+Na;2M+H;2M+H Multiple InChIKey=HKQYGTCOTHHOMP-UHFFFAOYSA-N;NA;NA;NA;InChIKey=LNIQZRIHAMVRJA-UHFFFAOYSA-N;InChIKey=XXANNZJIZQTCBP-UHFFFAOYSA-N;NA;NA;NA;NA 537.1498 24.8 4;4;4;4;4;4;4;4;4;4 537.1644_26.6 24555775.34 17362706.28 14060693.16 0 16799596.62 19411675.82 21038457.6 27084563.96 24390579.31 33692714.14 40800967.17 26010054.47 25533128.9 42721191.02 20297032.2 30399717.26 32687686.1 35191480.57 32414650.56 29798005.34 59856614.2 33533032.59 43535653.82 39494608.04 136229536 147318450.7 33622962.86 33294122.79 41939057.77 16195524.57 52936293.3 50413065.93 39932865.24 57052649.82 34818055.61 16383749.91 42139060.41 36154693.55 44586202.18 41806164.76 50544950.23 73926468.92 62621303.54 68798234.66 19399756.42 21119559.39 70420190.92 65741967.33 188265453.6 7652959.252 5070851.816 5113551.551 11766815.41 8968524.357 19934423.75 23576770.98 31136992.91 21855487.69 23194435.72 25709642.94 26972604.64 36584373.36 35730366.63 103815801.5 30500422.81 35451142.61 37449118.63 38084214.5 48372497.19 65292905.96 46945425.56 49820694.83 134651744.8 186843191.5 34126943.44 66392665.2 46046874.31 40029628.24 48955976.49 35508861.96 58869107.55 57630208.55 27424854.23 57195770.04 35627752.9 55690244.51 39625404.97 66360794.41 80527920.24 67605980.15 59923835.6 48992844.68 52647842.06 60189961.01 42539005.12 45974777.12 137932420.9 4060038.502 0 0 0 0 25375426.9 39724982.29 61907772.65 43734449.48 51422326.8 51841013.53 34799305.29 61067165.9 51447633.61 34789469.96 36238717.71 47704863.76 24984992.21 71724948.54 49186705.65 16479310 18686446.36 52498683.08 28243582.66 91804082.72 64171719.7 105756245.7 70122705.77 58119778.09 76765091.82 57113648.56 64088468.5 55024441.17 48539147.61 79144218.62 71953446.4 68581368.94 71689982.72 47091953.79 67056075.26 33340150.94 85099851.93 62014452.7 32592300.34 33547377.08 6653886.461 19468889.34 185411601.6 16079155.65 6922272.115 6895620.423 22160604.63 20397455.38 24079512.81 55588793.12 26482954.76 38881282.33 29640594.6 29968008.81 13265765.02 7567055.717 36504500.44 35911732.96 40655045.39 40985579.94 39683821.83 44680019.42 23339102 43768922.71 32014450.43 97397988.24 121974959.9 36067162.14 63812001.23 36776027.8 44124136.11 30849323.97 36155132.55 104896690.9 44817402.06 24524031.19 120250212.3 31881546.83 38797998.06 27512278.02 47384751.61 58008566.7 48475078.07 36683540.59 37628629.66 44232663.35 46562443.26 180239902.2 46014284.28 C08339 Proteacin M+ACN+Na Unique NA 537.1644 26.6 4 537.297_44.2 4999411.964 6222942.448 7229736.196 6551091.115 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9234037.422 10052678.73 10350803.77 6109521.828 8251616.826 8825004.753 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11308704.17 10848761.76 11334378.8 10890371.06 8252108.344 8763467.027 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10094702.65 9347566.301 13092448.62 11976072.85 11276554.66 9944155.229 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9525358.607 9687380.212 14415418.64 4338002.247 C07620;C13625;C14392;C14498;C14650;C14738;C15168 Diethylstilbestrol;DES;4-Methyl-24-bis-(p-hydroxyphenyl)pent-1-ene;Equilin;17alpha-Dihydroequilenin;3-Hydroxyestra-135(10)6-tetraen-17-one;6-Dehydroestrone;Indanestrol;44-(2-Ethyl-1-butenylidene)diphenol;11-Bis(4-hydroxyphenyl)-2-ethyl-1-butene 2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H Multiple InChIKey=RGLYKWWBQGJZGM-ISLYRVAYSA-N;NA;NA;NA;NA;NA;NA 537.297 44.2 4;4;4;4;4;4;4 537.3248_29.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14047036.04 0 0 0 0 0 1348082.007 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1994869.501 0 0 0 0 0 1608551.795 0 4493716.266 0 0 0 0 2988015.327 0 0 0 0 0 0 0 0 0 0 0 4830777.012 0 0 0 2821744.336 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1955677.934 0 0 0 5235611.851 0 3761406.992 0 0 0 0 0 0 0 0 2769303.041 0 3584984.558 0 0 0 0 0 0 0 0 0 0 0 0 0 3829882.938 1111580.772 0 0 2039325.968 0 2478152.886 0 0 0 0 0 0 0 0 0 0 0 0 1826181.02 0 0 0 0 20592163.33 0 0 0 0 0 0 4358065.03 0 0 0 0 3043830.762 0 0 0 0 0 0 0 0 0 0 0 0 0 872653.1186 1071982.879 0 0 0 0 0 0 C07222;C11953;C11961;C17705;C18427;C18792;C19266 Mibefradil;68a-Seco-68a-deoxy-5-oxoavermectin 2b aglycone;68a-Seco-68a-deoxy-5-oxoavermectin 1b aglycone;Antibiotic JI-20B;JI-20B;Daimuron;Methyldymron;44-Bis(dimethylamino)benzophenone;Michlers ketone M+ACN+H;M+H-2H2O;M+H-H2O;M+ACN+H;2M+H;2M+H;2M+H Multiple NA;NA;NA;NA;NA;NA;NA 537.3248 29.2 4;4;4;4;4;4;4 537.3642_28.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2493572.467 0 0 0 0 0 0 0 0 0 0 0 0 1757696.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2124416.453 0 0 0 0 0 0 0 0 0 0 0 0 3611672.843 0 0 0 0 0 0 0 0 0 0 0 3573555.538 0 0 0 2232025.689 2909290.639 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4272504.229 0 3115500.484 0 0 0 0 0 2975508.717 2096301.492 3821907.299 4546223.65 0 1199250.969 0 0 0 0 0 0 0 0 0 0 2825543.479 0 0 3092158.245 1733387.664 0 0 1896651.625 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8397336.038 0 0 0 0 1889164.525 0 0 0 0 0 0 0 1772355.715 1455603.505 0 0 0 0 0 1875669 0 0 0 0 0 2165064.113 1042513.199 1039428.598 0 0 0 0 0 0 - - - - - 537.3642 28.7 4 537.3799_27 0 0 0 0 5879907.584 0 7095599.711 10111379.33 10006237.16 8947187.523 11199509.68 12446801.35 12141857.56 9687631.991 8720420.708 9480585.447 8289769.35 9423767.01 12092828.5 8557069.787 9947250.476 11449808.44 5974242.949 15656032.6 0 0 11756604.84 16957692.66 8058013.178 67028508.07 10708973.04 11706609.98 7958107.337 10144687.41 10513335.51 64473076.83 8693268.638 7849154.239 9023371.11 12300987.98 10753626.36 10182067.85 9420865.218 9682252.197 0 0 0 0 0 0 0 0 0 0 12683060.08 5763019.768 0 13775218.31 14958319.06 3728613.903 7626745.859 14493192.45 27068577.86 0 9615217.712 25952463.85 14478804.73 3073319.172 14888442.18 4922551.147 20308468.62 23701069.76 0 0 14181330.37 33214169.47 21047027.05 10489681.71 16631095.1 12061010.3 15739022.18 21543720.09 31372390.11 15993139.18 16959699.99 15708460.79 9861972.483 13775178.03 8230681.097 10895354.76 11042989.8 18113333.23 0 0 0 0 0 0 0 0 0 0 7862547.04 11919937.44 2439959.909 8993800.209 16512157.71 42751903.83 27715471.84 11620255.08 10140664.75 9615698.867 19168784.23 28978185.18 21024982.47 15759210.55 22807574.18 34631788.08 17294431.25 13809235.87 0 0 10696349.39 9127850.667 15052175.81 1915626.653 9659095.152 3700686.066 17319819.59 6454293.035 7282781.683 15931475.2 25205314.5 27245491.59 5038635.925 7694412.635 10419188.89 8124721.235 11315370.96 16342453.85 0 0 0 0 0 0 0 0 1897859.347 0 13951599.56 7886471.555 10030775.78 7631833.028 10751032.27 7959575.729 60632418.29 66486607.85 16770893.91 9090685.312 16834275.75 11220467.06 0 7107271.098 10599175.28 11634514.7 17358284.39 0 1503392.525 11053566.86 9647262.2 14304923.5 11783686.54 13478248.59 13820983.12 13633690.62 10945772.45 22402000.44 8897102.358 11541320.44 11092697.86 12197859.59 10996706.04 6842044.611 5732973.201 0 0 0 0 0 0 - - - - - 537.3799 27 4 537.3933_26.6 0 0 8139647.895 3832221.95 0 1150436.88 3633032.952 5174477.943 5325303.419 4548860.297 4195227.445 5919272.615 9000454.012 6025478.281 7213299.021 0 5408321.234 5412091.517 8528967.503 6204701.84 5424553.405 0 0 8007091.868 1085156.77 0 0 9999897.423 0 0 7467833.638 0 0 5184951.55 0 0 6157752.002 5461358.482 0 7086819.038 5390162.834 5556779.819 4664473.01 6195997.027 0 0 0 0 0 0 0 0 0 0 8014746.784 4793085.256 0 4552228.722 6459140.603 5510260.2 5713787.127 5619333.882 0 0 5384529.999 9429769.532 5259450.84 4203691.362 7527017.328 3027691.459 12422520.87 7681637.258 0 0 4420601.789 5859983.247 6116155.995 5847948.52 6368858.546 0 6266984.548 0 8532559.472 5698776.238 7267749.415 4712382.945 5337749.638 5136797.998 5319361.929 5156004.178 5015143.651 0 0 0 0 0 0 0 0 0 0 0 6188870.222 6890795.995 3829356.785 0 7858316.142 0 13324150.37 4186825.842 0 4064996.985 5648433.31 6408428.411 7744714.315 5550694.059 4380874.616 7424333.283 3743037.091 7087520.116 0 0 6759413.92 5284699.445 6066936.955 6311886.401 5121535.838 6125293.585 4733892.824 3298856.452 4791049.777 0 9815762.768 9240806.331 5262657.331 0 4816765.055 5075426.567 5598320.59 6743853.092 0 0 0 0 0 0 0 0 0 0 5714371.684 5074734.268 4300805.327 4161718.77 5550152.756 0 0 0 0 0 5087075.591 5370489.723 0 4582111.834 10871380.03 5711169.178 0 0 0 5900399.284 5584603.861 9749238.503 0 5212580.516 5446281.295 5473557.303 4799152.853 13051079.73 0 7720877.073 6252534.186 7060559.797 5077696.052 4100908.559 2972299.97 0 0 0 0 0 0 C07608 Hyperforin M+H Unique InChIKey=KGSZHKRKHXOAMG-UHFFFAOYNA-N 537.3933 26.6 3 537.8063_70.9 0 0 0 0 501320.8777 360351.2618 0 0 0 0 0 0 0 0 242848.5544 0 0 0 365353.2432 122207.2232 0 178831.6611 0 0 0 2382548.483 0 0 335170.0449 0 0 0 235043.7939 335969.9748 0 0 0 0 0 0 0 0 0 0 389384.4097 1233466.02 584975.3723 0 0 761634.4895 0 1765619.276 479422.0302 185498.4907 320074.6254 572184.5801 985134.6853 0 209852.0798 0 0 0 0 195293.1111 0 0 0 0 0 260216.0595 0 462888.8224 146262.9262 0 0 0 472478.779 0 0 874334.1156 260323.2643 403231.2075 0 509889.7736 0 0 0 407725.6876 0 915746.7265 0 0 0 0 0 0 0 0 0 0 144108.3955 120383.6989 830132.994 449830.8877 1294871.783 493231.6212 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 561455.1033 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352326.9957 309259.7157 0 0 0 0 1649698.201 0 184516.2298 196672.5723 0 0 0 303011.6387 0 258124.2482 0 0 0 0 314758.9914 0 0 409050.1904 0 0 0 171012.0529 185074.2906 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 566764.9946 198819.4064 359700.6854 0 761773.3964 2507775.844 0 - - - - - 537.8063 70.9 4 537.8794_27.9 0 0 0 0 0 0 1510275.546 2532917.324 2114181.301 1831019.306 1972058.165 2822554.249 2356887.223 1868782.278 1696799.565 1827402.577 1516862.592 1689014.22 2339683.335 1869073.906 1937570.277 2725481.799 1321465.772 2584661.025 0 0 1958405.517 3008768.202 1674055.82 28503553.23 2255091.726 2138438.075 2702238.515 1926821.821 2046760.093 20012373.9 2194171.304 1808186.335 2334557.181 1913133.568 1809960.683 2141707.225 1658079.691 2491257.016 0 0 0 0 0 0 0 0 0 0 3303232.191 0 0 9248693.274 2345975.977 1185699.529 2179122.378 621254.3435 3233615.198 663014.8383 1412755.651 9202351.883 6430876.786 1598519.408 2586187.09 1124288.894 6286557.677 5243512.022 0 0 2307051.329 4788143.16 7544537.734 7375231.815 7540159.881 3567376.543 5687716.852 6587009.666 7745077.448 1552685.627 3773380.395 0 986436.7348 1399338.96 2512663.758 812505.9265 1127432.691 3446651.138 0 0 0 0 0 0 0 0 0 0 3279477.429 10455557.04 0 0 3545236.222 7470043.291 12395366.83 3431590.434 4735959.512 3277096.534 2594913.58 6820131.769 6395662.487 3805553.115 8148696.337 12600651.3 1287751.801 8339467.05 0 0 4704743.111 2839416.116 1014825.564 0 495834.4552 4851535.483 1843295.102 0 0 4903513.974 5777318.033 9182620.12 1991895.377 0 0 5233978.838 590073.829 5027082.515 0 0 0 0 0 0 0 0 0 0 2915032.108 2144414.591 1252141.391 1247983.829 1970597.453 664843.2846 25658096.76 23020604.37 3424839.244 1249096.464 3442459.347 2323194.271 0 1100264.495 2541639.295 2470003.063 3086325.355 0 0 2520500.364 1489527.736 5068254.619 1757363.918 2298948.883 1865936.123 1706067.563 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0 0 0 0 0 25465.3814 0 0 0 0 0 0 0 0 1275106.626 1464103.3 3462657.321 0 0 0 0 0 0 239536.8422 0 0 0 0 0 0 0 0 0 0 239606.7516 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158581.3491 0 148278.3047 0 0 0 0 0 0 0 205211.3158 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199738.2627 111015.9823 0 0 0 0 160832.1247 98419.44611 0 0 0 200398.4969 0 0 0 0 0 0 0 0 274676.3188 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134942.6159 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235222.7304 0 0 0 C20024 Prorocentrolide B M+2H Unique NA 538.7887 83 4 538.798_68.6 8897359.103 6341543.615 6844999.153 6437478.164 12322053.63 12093648.58 15570447.66 15103997.64 14299747.11 16581901.34 15653630.02 14843952.99 13248369.57 15035137.94 15141318.95 18076225.41 14623527.85 14947431.22 17034328.68 15654792.26 12748100.01 18883616.66 10720600.17 14498111.27 12302663.81 12742122.19 15335043.19 13644038.81 16027148.76 46211288.2 16635531.84 16082984.02 15096366.13 20300322.1 17448424.77 6098726.123 12699839.56 17378414.52 14621123.1 16627292.82 18433918.39 17125751.76 18389906.64 18547937.23 11702928 11943635.86 5931207.19 6249211.083 7054862.029 1684785.424 0 1733700.533 13036547.45 10920768.27 19417860.36 16244905.44 17106411.26 20790624.73 13478737.22 14840002.15 20233760.03 12931396.13 22364947.21 16249460.74 15399010.08 15430304.03 17110287.56 16538149.99 15867392.26 16877518.01 15087982.91 16884491.09 10350314.94 9659142.501 14129174.14 21687214.5 19951504.72 14091935.11 17293263.6 22080777.7 22375583.68 21158890.27 17213818.66 18089435.16 18693744.35 13744860.49 14414890.86 20982534.99 20905585.11 20175120.51 16918418.55 17538840.81 8466174.416 7810535.907 926277.0353 933908.4854 1629566.291 1730914.755 2467225.502 3366348.472 11718522.11 11675188.35 21249121.19 22564534.55 16055411.22 20915724.86 14633716.96 22426397.26 0 9474112.86 21819310.75 16157928.68 24103612.92 18601525.58 14601750.61 18541926.2 20329144.21 19061451.33 15492824.73 14913501.73 11124133.53 13451560.94 16901255.71 17209592.92 19676784.27 17940529.1 18646918.1 17299688.05 18918022.97 14504632.35 19317942.8 15798062.85 16092846.14 15587390.07 16621253.29 19687320.33 14765664.76 22723740.76 16888739.38 16216091.68 10484138.89 9306350.867 1416034.433 1756279.134 2184792.459 4141181.054 6292079.307 5981844.543 12804354.29 13114919.73 17361452.49 15994692.23 13009394.15 13228816.6 14270361.4 15002521.57 39254821.68 42364177.13 14842245.6 13923505.45 16709967.25 16672195.76 14649781.47 16331597.65 14331191.14 15993528.76 13456015.45 12394676.5 12020974.28 17999749.11 14489174.18 16373667.33 13755591.78 13556995.32 14936405.8 15552696.25 16646898.54 14176659.02 16944963.69 13109262.24 14721563.4 13746008.53 19307933.39 13602982.42 14820865.16 11597933.24 12221787.89 5760253.741 4979436.335 6166060.018 8940540.67 - - - - - 538.798 68.6 4 538.8719_29.1 0 0 82264.78179 0 0 0 0 0 0 0 944879.6011 1371220.051 0 0 1237048.782 0 0 0 682046.9845 0 0 0 0 904355.0465 0 0 0 1519024.445 0 8577320.896 1234180.584 796545.5667 0 0 0 10810413.21 0 0 0 625696.2107 0 0 0 511947.9831 0 430849.5464 0 0 0 0 0 0 0 0 207476.9784 0 0 3440024.881 0 0 402732.9556 0 0 0 0 660803.8402 860802.7581 0 0 0 6221763.116 766051.9339 0 0 1750772.051 1164018.754 2293096.276 0 991763.6106 0 0 2132762.672 0 2402038.624 422896.092 0 3009186.22 437724.2874 1205524.256 2041399.911 0 2508473.754 0 0 0 0 0 0 0 0 0 0 176547.0263 1928608.494 0 0 641460.4932 4456710.28 0 0 0 0 0 2294086.822 630344.8819 0 635907.7322 2600468.784 0 0 0 0 0 2192334.009 0 0 315152.7313 2533842.499 0 0 0 1435215.237 318819.4993 2552516.856 0 0 446714.2492 0 0 650749.5668 0 0 0 0 0 0 0 0 0 0 2131762.35 1311679.314 570463.3316 611910.0154 0 0 8202960.339 11009267.41 929812.6836 629643.3821 768730.2543 698267.3158 0 0 1437909.93 929606.6896 1099873.366 0 0 0 0 976257.8455 734462.744 1721306.149 605679.982 832827.2182 0 1022945.742 0 699734.3802 761078.1029 948257.1094 0 0 0 0 0 0 0 0 0 C16878 Aplyronine A M+2H Unique NA 538.8719 29.1 4 538.9027_70.9 430109.1295 0 0 216756.3469 1221703.692 1312263.525 107024.2084 137660.5658 324320.4747 514885.9205 424268.7742 405229.2034 674291.7828 593955.249 133119.6943 571664.2132 278870.1912 217181.4779 265386.6103 230807.7139 455808.4562 879241.7723 371955.3017 403111.736 1252085.758 1132131.109 2893664.896 0 320309.7573 0 458954.4257 411762.8371 385492.4177 443540.4351 638157.2219 0 415478.3246 345773.53 213742.6404 391673.98 490339.486 610972.4559 693944.1721 685937.5382 1399359.641 1286294.633 296199.4758 267580.6012 0 0 0 0 368255.24 376845.2677 0 0 368258.8604 283429.3272 0 421405.4143 0 0 767852.3669 0 406568.324 447453.0038 0 517522.9242 0 338610.7471 0 428381.0895 291853.1769 436852.729 0 646572.645 356266.8899 0 431898.5242 349608.1838 0 478362.8391 611792.2015 548489.6003 519465.2882 497038.4967 0 0 457641.9972 667327.8811 0 484819.5249 951216.0512 964412.5408 0 0 0 0 990870.139 0 341595.6507 0 388235.5457 0 413315.9592 416249.5336 320976.6646 0 0 0 462010.4009 350192.285 778435.8867 587692.0861 231806.7712 0 387848.2592 530933.3282 513667.6107 462633.1125 324235.2542 389394.5928 536005.6826 327966.9708 0 396978.8186 433285.7182 407357.4795 594393.5345 511527.0897 643902.1883 272205.087 335639.3136 335776.7119 659927.1697 457595.1746 560295.7211 395258.9293 669734.5429 525954.7153 781673.3175 782820.1782 1738989.451 0 1192031.704 0 0 1690018.826 0 0 468239.6113 0 157002.6832 0 0 569658.1143 0 0 0 245291.5582 736100.8649 1207734.692 716468.2977 382518.0636 593318.6316 620868.1855 342806.4021 0 0 1129900.886 732964.615 953703.3205 0 616229.6117 853091.7615 669213.335 1137102.726 0 0 330038.545 1036909.532 0 704455.1227 580955.8712 597279.4266 678068.0555 910153.2595 0 0 0 324413.7666 - - - - - 538.9027 70.9 4 538.9758_71.6 0 0 0 0 0 0 0 0 1097854.153 0 326198.7537 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1699336.851 0 0 1430011.288 0 386994.3729 0 0 1468801.553 0 564268.7304 0 332461.6637 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170364.893 0 0 0 0 1557120.703 424347.9576 0 139932.6357 41959.5315 1245702.116 0 0 0 0 0 44112.38575 52036.13684 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 85888.22397 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302120.2257 0 0 212724.913 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 68067.12146 0 0 0 0 0 102504.6169 0 0 0 0 0 90540.60831 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132500.5015 0 153802.5523 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C05686 Adenylylselenate;Adenosine-5-phosphoselenate M+ACN+Na Unique InChIKey=XCADVMZZFPIERR-KQYNXXCUSA-N 538.9758 71.6 4 538.9811_68 3107730.833 0 0 0 4231990.692 3935983.558 1783060.804 1186822.581 2972806.265 1165818.482 1774197.074 1995698.975 1307996.638 1809651.002 1435430.293 1605877.803 2737971.158 1300737.837 1116340.223 1198134.046 1867178.238 2807784.236 3056715.665 2749751.814 4003673.611 3754908.757 1757938.751 1244833.157 2675375.92 0 2913524.405 1895517.97 1950463.292 2327796.299 1448355.625 8950061.098 1841454.677 2950938.507 2358023.841 2543394.591 2442747.995 2045516.094 2405960.722 1912319.834 4083414.911 3914249.359 0 0 0 1942020.607 2944874.897 3920886.143 3778300.759 4495927.229 1383884.534 1072011.525 2614713.919 1597815.21 2349610.188 406271.2336 1337600.787 1693774.144 1101480.285 3861285.063 2317158.036 2927860.033 1548269.902 2040216.63 1649119.358 1094483.97 2414726.711 2061243.809 4363644.834 4529710.953 1633516.786 2070362.505 1662535.013 2071466.686 1106163.444 1156267.922 1890667.097 2160102.987 1078920.039 1413299.683 1791827.34 1261580.833 2156796.919 1935757.244 2701617.276 2378218.141 3228414.684 2921453.236 5376647.957 5256411.612 3041149.831 4460136.639 2470579.889 1089559.057 2541558.831 1423762.323 3674698.353 3949312.82 633917.0628 1902682.626 1577445.34 2365611.873 1906046.149 1926182.135 1538111.284 7011552.74 1610738.334 2195362.985 1451627.202 1283322.062 2309587.687 2748339.409 2130056.386 2105679.288 2694875.522 1982594.464 3567714.426 3507167.222 1861819.524 1564590.346 1436933.938 2339611.254 2302006.576 2352849.837 2361041.808 1450522.533 2898530.471 2233531.095 0 1824166.66 2918524.935 2773384.279 2041604.274 2810819.738 1734307.104 4285377.121 4135964.241 4135469.482 1868501.988 1702774.22 0 0 0 0 3247025.768 3066864.846 2385193.465 1461419.333 2159524.534 3134765.363 2648837.482 2243354.352 0 0 1413305.395 1774374.857 2313069.444 3082991.147 1887361.801 1423294.526 0 2968125.602 0 3039852.863 2795494.845 3077552.542 5754414.16 1287755.897 2579584.16 3003557.997 3060448.525 2652458.557 3917934.986 0 2975135.487 2934391.552 2295490.655 2236206.96 1449949.544 2988465.557 2615211.389 2572185.986 3486295.251 0 0 889862.4254 947243.2883 C05686 Adenylylselenate;Adenosine-5-phosphoselenate M+ACN+Na Unique InChIKey=XCADVMZZFPIERR-KQYNXXCUSA-N 538.9811 68 4 538.9863_192.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378429.1936 0 189504.2855 1073240.181 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248598.9845 0 1184459.538 0 0 0 0 0 0 0 0 0 0 0 0 0 0 865247.2608 1928719.823 0 0 0 0 0 2041364.508 0 0 635362.9938 0 1158732.247 0 2876131.71 0 0 0 0 0 0 0 0 1006404.548 0 0 0 1198665.634 50286.83476 0 0 0 0 1082576.646 2063276.064 0 1358750.22 0 466412.8018 0 0 0 1526530.288 1046742.652 0 0 295628.7277 770935.4292 1496433.405 0 0 1619162.29 185617.9315 2188626.498 0 824833.6541 232285.7503 1035072.424 474464.4224 223889.251 0 0 0 0 C19293 Ponceau 3R M+2Na-H Unique NA 538.9863 192.7 4 538.9987_60.6 0 3564551.836 4960401.992 4750761.319 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5399855.555 4690372.733 3284378.485 4461976.005 5684937.896 5370440.775 95545.5777 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 54690.50863 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5768906.983 5224576.654 4530500.727 5065198.976 5970779.981 6083361.388 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192640.8186 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5142575.34 4664715.435 4740221.86 4319425.306 8038334.569 5577036.359 0 0 0 0 0 0 0 0 0 0 800565.9544 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3865667.993 3713912.7 4305816.173 0 - - - - - 538.9987 60.6 4 539.0483_26.4 0 0 0 0 0 1879582.704 4966706.711 4440658.306 5934589.181 4285584.309 4781940.556 5857757.947 7720770.701 6300802.15 5849423.033 4508653.249 4692004.578 5006522.619 7045734.656 4860767.71 5110837.612 4735133.534 0 5852723.193 0 0 4475663.627 9261813.08 3335663.322 12999130.82 7588980.639 4409353.529 972994.4595 4699196.783 4749590.169 8546104.021 5299075.35 3148240.735 4591367.053 4246014.745 5292687.806 3767482.123 4878505.026 5867210.696 0 0 0 0 0 0 0 0 0 0 7537119.365 4187193.858 0 4382755.024 5721882.165 4129543.334 4581052.867 4248382.057 7437096.84 3612105.143 4451145.791 8144950.527 5191870 3537736.867 6608219.459 3176820.77 11049481.51 6283454.982 0 0 3159057.863 6308075.213 6726625.557 4753367.923 5200402.141 3109800.269 6012845.761 2527089.64 8220564.85 6570429.002 8062965.905 5922288.734 5663984.059 3813410.373 5788666.65 4454426.461 4670154.817 4048898.565 0 0 0 0 0 0 0 0 0 0 4043500.152 5409607.549 1512068.466 2869313.873 6026530.724 9562735.709 10034596.46 4130788.91 5782078.357 5620214.241 5931782.879 6095774.248 6840251.113 4872181.979 5275433.055 7612168.098 5988813.088 4956888.109 0 0 4498791.766 2568627.034 5153329.82 5711761.111 4263772.143 5214921.002 5786631.76 4497173.611 4069625.702 4434736.575 7790616.855 7314829.7 5536114.559 7973612.164 4607781.749 4108945.628 7117138.678 7399734.853 0 0 0 0 0 0 0 0 0 0 5622821.788 4159394.037 4172242.726 3798001.876 5777580.493 2587213.851 10903098.39 11032132.51 5561730.12 3793070.062 6106239.205 4734050.592 0 3746378.497 6670851.883 5834313.921 6729473.325 0 0 5344059.111 4011128.349 7691769.382 5036512.641 5615300.541 4536354.179 5606903.672 5208249.076 9697950.08 3750395.818 6656642.972 6159582.442 6758731.641 4551478.448 3862732.801 2377542.93 0 0 0 0 0 0 - - - - - 539.0483 26.4 4 539.1615_27.3 2837881.489 0 0 0 0 3475644.807 3851782.099 2864994.75 0 4876430.942 6181156.207 4467602.738 3979759.751 6437719.509 0 5723818.303 7082534.806 5063408.195 4359709.852 5426881.933 9461399.759 5861426.049 6922289.403 5057349.973 27198224.93 29757720.57 5301013.568 4608412.252 6984103.271 0 6550984.772 7350707.018 6552521.29 8223234.042 3169842.471 3762601.856 4567113.706 3208277.604 7116600.018 5923918.804 7768254.626 12136599.61 9619320.162 11094843.79 4851891.882 3619822.441 9254123.332 8431030.18 37254878.79 1229645.711 0 0 1593794.376 1353927.006 1895091.979 3240018.939 5657731.584 3280722.302 3234042.29 3495723.523 3660629.468 5519917.042 5115544.427 20154893.16 4464888.401 4963904.152 5657091.479 6365642.289 7988855.725 11797753.85 6781628.442 8266188.21 27346739.67 38618051.55 5180650.366 11408553.19 7303553.754 6058769.705 7711966.26 5301838.143 9878883.565 9653179.754 3418904.174 9445412.419 5029891.293 9977413.761 6147556.862 11470202.03 14349761.55 12158658.34 10346065.04 8006326.452 10325547.83 12037015.45 5548442.453 6107368.097 28166858.54 0 0 0 0 0 3751782.634 3151022.103 11930042.88 7066954.376 8413070.471 8208918.323 4179186.168 14812926.23 7478992.622 4886996.66 4503470.477 7924854.22 3122124.112 11918854.4 8424683.086 1090846.92 2914309.086 7165829.922 5008491.414 18219956.12 10245425.41 19326219.04 13933768.62 9623428.904 13032650.56 9696383.836 11042799.12 10373298.68 8691673.883 14182308.23 14159172.42 13191760.31 13796554.75 7587293.984 12947676.45 5089427.034 16110457.79 9242590.843 6663531.115 6988166.579 0 3272953.988 40117127.62 1586743.669 0 0 3604547.893 3202448.378 3479148.726 8504107.007 3844356.516 5252676.113 3025652.137 4908343.89 3483993.559 0 4680891.207 5278612.006 7242474.615 6971239.576 7202669.608 6187933.446 0 6666895.154 4180877.44 20333038.72 24598798.43 5172355.013 10375458.04 5337515.853 6778866.435 4113286.93 4972937.205 18720443.09 7485983.244 2640624.967 34129386.5 4622616.503 5640450.711 3231522.894 6486839.347 9690190.646 7756839.694 6795614.951 6898158.15 5272416.308 4526481.343 36706055.16 7142272.285 C00061;C10994;C11595 FMN;Riboflavin-5-phosphate;Flavin mononucleotide;Hydramethylnon;Amdro;E3040 glucuronide M+2ACN+H;M+2Na-H;M+ACN+Na Multiple InChIKey=FVTCRASFADXXNN-SCRDCRAPSA-N;NA;NA 539.1615 27.3 4;4;4 539.3845_26.5 0 0 0 0 0 0 4373259.605 4227925.757 3848541.227 3117304.115 3604518.309 4208432.767 6469616.906 4906636.845 4576221.36 4663017.238 3202745.913 3412255.123 6335162.37 4255120.118 3124174.965 2974949.539 0 5005375.955 0 0 3949345.438 7331421.457 4166832.363 0 6353101.119 3322664.45 0 5827057.789 3102364.058 0 4454784.059 4278868.785 3013891.079 4622325.404 3857943.6 3813470.726 4559275.579 5547454.256 0 0 551501.8282 0 0 0 0 0 0 0 6247779.863 3753792.888 0 2858639.386 4540325.269 4450292.67 5032399.658 4177671.672 4640664.162 2889077.356 4794184.424 6086786.329 4565803.127 3437206.305 4757211.199 2724975.198 6531473.339 5131367.601 0 0 4177469.712 4344176.525 5845581.117 3346056.044 4590055.833 3341105.229 4261456.15 5548584.674 5373107.655 4577692.372 6072820.576 3391488.537 4695524.813 2747906.051 4683566.388 2660530.921 4654071.27 3957577.439 0 0 0 0 0 0 0 0 0 0 3699925.841 5473254.216 2679550.291 2584017.183 4843345.958 6699611.481 7483337.697 5584289.654 2843970.955 2226876.776 4796006.829 5254709.707 4327029.32 3202347.771 4408536.739 5285445.75 5263709.98 4691685.591 0 0 2517402.852 5164906.273 3717942.223 4593227.887 2558011.348 4613747.565 5679001.676 2886578.98 3825703.775 3863035.397 5602356.233 6352907.053 3166477.551 7149219.369 5621803.839 3441549.403 4203719.724 4346774.226 0 0 0 0 0 0 0 0 0 0 4542075.037 3146703.9 2998170.48 3273095.112 4281011.359 3268559.853 4084974.062 0 5914894.696 3202206.27 4556823.873 3409468.146 0 3206102.044 5765424.7 5051652.153 6098297.154 0 0 4613172.521 3741000.61 6833899.717 3686086.258 4616732.68 4753798.208 5600113.658 4749523.057 7911637.251 3508669.688 5243657.304 5014092.347 5679528.146 4239660.869 3252307.996 2447080.152 0 0 0 0 0 0 C16891;C20696 Callystatin A;13-Apo-beta-carotenone M+2ACN+H;2M+Na Multiple NA;NA 539.3845 26.5 4;4 539.7155_25.7 0 0 0 0 0 0 963969.5183 1853939.726 1877883.286 1325302.251 2579940.91 2288033.633 2616393.065 3030334.473 1810281.559 1764003.346 1630246.447 2253126.011 1964086.848 1829727.817 1797815.646 1844222.61 0 2335448.669 0 0 1777795.435 2939290.51 1216180.415 12360991.16 2112909.074 1692170.778 0 1506174.358 1868040.485 12927507.89 1873580.288 960741.3267 1436105.623 1799279.062 2470416.553 1847436.653 2070544.306 2324768.519 0 0 0 0 0 0 0 0 0 0 4409243.797 1753987.199 0 1954088.682 3872127.691 2053920.957 2848467.518 2016508.304 3306444.4 2780175.841 1889279.115 4917460.26 3644479.422 0 5529695.407 1131760.012 7061744.28 3528569.092 0 0 3254031.17 3158964.098 3760673.474 2625601.809 2424495.948 0 4475232.314 0 4266502.663 5562409.615 3441480.965 1695870.479 3134889.074 1044565.071 3505495.775 2343134.343 3487874.604 1563149.757 0 0 0 0 0 0 0 0 0 0 2043542.783 4052867.001 0 456891.2418 3560013.388 6592533.202 5634976.373 2642145.782 1578360.918 0 1634821.481 5729128.35 2900065.147 2233944.07 1793033.816 1959759.306 2073139.11 3693624.916 0 0 2480667.452 2390675.524 4190914.849 3186110.943 559366.6451 2534355.981 2551426.228 998608.2857 1674004.761 3078622.711 6065869.29 4363776.228 3142612.503 7258719.519 2558441.525 1954389.655 5213979.965 4354848.333 0 0 0 0 0 0 0 0 0 0 2203509.578 1090600.595 1687568.805 1084093.21 1928612.894 1179365.834 12507616.7 11577348.82 2752664.347 1066399.265 3298725.917 2149705.714 0 1214352.94 2375854.578 2373805.961 2741537.307 0 0 1957422.701 1564897.428 4111786.784 2388933.546 1404836.331 2655742.588 2762807.104 1989918.562 4957444.357 1337521.656 2574924.9 1973124.689 2505034.639 1617665.029 1308499.892 1089054.646 0 0 0 0 0 0 - - - - - 539.7155 25.7 4 539.803_70.6 0 200209.5246 0 0 0 0 0 0 0 1211069.089 190758.9331 856243.0775 0 0 0 321648.6933 534056.4728 0 0 0 182498.7869 234055.7379 0 0 0 0 251613.007 0 0 2915298.603 0 0 634383.0703 365925.8648 0 0 0 170975.2236 0 119749.7517 551687.6948 0 225001.7433 388188.3054 0 0 0 0 0 0 0 0 122257.0245 891340.6935 248706.9465 0 217088.5188 421765.9298 0 0 0 0 1598094.533 133868.1168 1567854.334 0 0 683288.926 421841.2612 288427.9166 0 270327.3487 0 0 225833.055 0 744289.0199 111261.3923 416977.3569 213127.0658 443478.1326 180670.2337 0 272525.6822 0 0 0 725785.5666 246843.1818 103961.8761 0 705731.8734 0 0 0 0 0 0 0 0 0 0 1297706.137 0 971572.5128 148374.9064 0 0 0 0 456099.0223 0 0 746436.4284 0 1260439.954 174053.9133 0 0 216735.1017 0 0 0 0 997011.987 0 478867.3879 297466.6098 0 0 161848.1855 355527.7692 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171952.1454 0 0 0 0 1010136.581 676326.2326 1382380.017 0 0 0 0 0 0 0 0 0 0 513900.5207 0 0 959924.9623 0 0 0 0 0 0 0 145416.5619 71397.1894 194868.8926 0 0 0 0 - - - - - 539.803 70.6 4 539.8259_100.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209091.0588 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221037.7304 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304610.5513 0 526846.9645 0 0 0 0 348171.0121 0 0 0 250607.0081 366189.1075 165886.44 439819.0712 0 0 516805.7795 0 134443.573 0 0 543950.2192 535912.6381 0 890366.3218 0 0 0 0 0 0 0 359355.3803 396901.3522 516404.2497 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339709.9786 0 0 0 0 0 0 0 646358.5479 0 0 433214.5839 0 0 0 0 0 122769.2798 165882.2749 0 0 0 0 486577.2053 0 0 0 0 0 0 500977.1891 0 0 281106.7834 0 0 0 0 0 0 0 0 0 0 0 160407.3088 177322.7825 150509.1779 183192.4259 242493.8726 175024.0669 0 0 0 0 0 0 0 0 0 0 0 0 247694.9344 167003.5752 212193.7766 0 0 0 185054.5874 0 0 0 1097340.537 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 539.8259 100.2 4 539.9791_72.5 0 0 0 0 0 0 0 0 0 0 0 456563.2872 0 0 0 0 0 0 0 0 0 0 131490.2158 243620.2345 0 0 290582.4219 330776.0816 0 0 299617.8914 319418.331 200630.2663 0 0 0 634352.495 272649.7327 0 271371.8085 166102.2871 261818.3947 878264.0876 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224371.3863 0 0 322916.0912 0 0 0 0 0 260998.5579 260282.6422 413623.7666 315728.7882 0 0 372974.2085 0 0 0 0 230276.2476 0 0 0 266698.6656 0 269430.7748 222486.9526 0 0 208237.7144 0 199562.5975 162853.5657 221280.9069 0 0 0 0 0 0 0 0 0 0 391980.2614 0 109077.1153 0 0 553438.7025 273948.153 0 433450.2575 0 0 0 0 283967.2693 0 0 0 0 0 0 353473.2035 0 0 0 258047.7157 172835.9812 0 0 255549.0923 0 693218.5663 0 0 0 0 0 53891.65832 217491.1066 0 0 0 0 0 0 0 0 0 0 0 0 214632.0647 0 0 0 0 0 285479.0414 904311.5979 0 0 0 355911.3715 0 0 0 455668.4117 0 0 0 293729.4885 0 326912.6594 0 0 0 145862.4064 0 0 0 0 376365.0943 185583.9218 480611.7569 0 0 0 0 C01806 GTP-gamma-S M+H Unique NA 539.9791 72.5 3 540.0457_26.2 0 0 0 0 0 0 0 541815.225 710803.482 0 880006.1893 1047426.171 863897.9915 524218.708 750567.958 1277847.137 479575.5512 972465.4532 1311270.278 1373588.181 700646.3396 1554304.323 1078155.235 1418385.574 0 0 790742.209 1385767.917 867924.1772 3860056.596 1425462.925 622868.7723 376547.1487 665567.3173 3334918.834 8471641.097 686249.9185 797429.5271 854883.1852 0 657657.09 467057.7289 498872.1229 746364.7089 0 0 0 0 0 0 0 0 0 0 1574586.406 681449.4538 330022.2912 4860297.888 974609.3016 1066787.5 1329959.695 1522578.17 665303.3708 249621.7682 1609554.362 782241.2017 694129.602 1066717.146 1583622.371 1442934.093 1156468.451 1596162.995 0 0 1058209.126 768471.7597 948968.7744 3134601.724 1290151.55 0 958695.2663 814782.5602 1215188.037 750718.488 1063129.128 2961106.637 1214768.873 907103.534 955890.2978 2595523.384 4318665.25 5927129.755 0 0 0 0 0 0 0 0 0 0 154014.3445 666078.2133 0 498778.0664 989378.4025 1176811.607 1064351.868 1879917.548 5397537.576 1383226.532 1726377.327 1642059.382 1387700.85 984687.8362 787023.397 1021113.258 802682.1364 2904158.45 0 0 4346417.091 663407.4128 685520.6059 591394.3007 1329688.652 856399.1537 1148925.462 997372.7071 1151116.806 1070863.132 874668.6756 1153100.149 0 0 962997.9761 712165.3864 9010328.269 588056.8881 0 0 0 0 0 0 0 0 0 0 940382.6869 1115581.986 1018088.598 1362365.66 854937.2306 696663.6473 8006928.109 8269999.741 1173022.032 643839.4048 695383.16 769534.8623 0 1194523.777 1200066.663 800412.9452 1039005.34 0 0 1142100.032 648892.0264 1190176.031 948290.9939 498053.3343 863329.4491 615983.5591 937499.3809 1132378.714 658967.1631 740821.9519 1520314.703 959306.6092 901363.456 747797.5139 526481.201 0 0 0 0 0 0 C16424 Isopentenyladenosine-5-triphosphate;Isopentenyl-ATP;N6-(Dimethylallyl)adenosine 5-triphosphate M+H-2H2O Unique NA 540.0457 26.2 4 540.1602_58.7 0 0 0 0 6499403.673 6992027.519 0 532174.2779 774493.0013 655050.8231 1864257.535 1764766.197 3333796.444 488757.2578 661494.3497 599637.0525 975639.2089 716778.8829 489598.2987 0 857323.4711 566463.7 1313389.856 1154730.877 6546147.362 8324487.718 1049592.578 1069201.976 707275.9375 1365713.495 1163067.095 1024171.481 1314855.346 712031.0001 765337.8803 1745400.914 1955323.704 978315.7016 578431.731 1339396.112 1081057.522 1278895.409 1279826.398 660670.6601 4375956.104 3571704.339 8305542.059 0 5466470.534 0 0 0 347498.4973 386045.5528 1403901.531 1626050.285 1488040.939 1157963.446 1097543.856 479064.3274 427747.7249 375438.3982 561354.7293 4482827.882 334138.5149 779186.5976 1043241.899 445351.0574 444183.4 6038490.759 459385.3511 1172603.686 8476321.222 12517138.72 725017.4929 3600573.261 2083621.17 238927.3308 1363285.726 539081.0545 2723046.719 2518001.489 516280.8568 1710624.01 2212416.794 2305302.86 479266.8363 5097351.737 4114725.404 3482951.816 2797354.825 964239.8964 3440723.409 3938878.789 0 0 5800250.739 0 0 0 0 0 0 0 4543976.704 1056894.539 4924894.844 0 0 2127994.799 2203839.227 2017086.913 119183.7491 5090819.189 0 2776190.575 0 0 0 4023563.131 2095161.943 4576339.02 4464168.028 5797231.419 3671987.46 6890833.193 4703318.693 5253338.081 0 8895619.575 2704956.028 6608975.742 3577347.169 5181841.137 1527114.266 0 4591864.504 0 2556908.766 4107839.496 2883465.568 2538240.225 0 0 6300594.639 0 0 0 722674.3318 830745.2334 896941.1693 4102826.468 797554.1769 887318.0275 1259865.644 957237.1423 6242433.109 2754143.839 922299.36 1268077.033 1226236.908 1184164.514 10928328.47 889552.5155 0 1777959.831 739246.2704 4680434.54 6010510.529 1390322.798 868907.9077 767057.4259 648197.689 1312749.736 1397104.652 2868187.468 1536054.821 721176.2051 8096726.263 1362682.94 1116047.289 1454325.981 880636.3386 1025143.149 1908374.161 2850328.984 2982674.765 2182357.884 2581088.967 5823737.89 1232969.768 C06432;C11201;C14855;C14856 UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanine;UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanine;Isometamidium chloride;45-Dihydro-4-hydroxy-5-S-glutathionyl-benzoapyrene;78-Dihydro-7-hydroxy-8-S-glutathionyl-benzoapyrene M+2H;M+2Na-H;M+H-2H2O;M+H-2H2O Multiple NA;NA;InChIKey=PZXCOGFLSNREMF-NUAHOFDUNA-N;InChIKey=GODDWIDSELPRPA-IGCPBEIRNA-N 540.1602 58.7 4;4;4;4 540.2637_185.7 0 0 0 0 241738.7182 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169289.9951 218710.1056 0 316298.6816 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151431.5374 0 157660.9547 224600.1219 0 0 0 0 0 0 0 259121.8183 0 0 0 0 0 0 0 344208.6897 0 0 0 0 0 0 0 0 0 0 0 242117.7732 0 0 0 0 0 0 0 156849.6576 0 529337.1168 95443.61028 0 0 0 91728.50907 122164.001 0 0 331693.4882 509145.7191 0 0 0 0 0 0 165383.2452 130184.4016 0 0 0 143479.827 0 0 0 0 203604.78 0 263906.3769 188452.046 0 0 0 0 466757.2606 172215.8819 127662.9799 154660.6211 152362.9766 252640.6578 594831.3022 168870.6882 0 185434.8749 204597.765 174223.5077 255325.1354 142612.3186 0 0 210897.0731 145373.2287 304040.2093 188234.2135 266808.2624 211874.5592 727276.0063 636410.9818 0 0 0 0 0 0 212905.3752 41606.6848 119112.8775 62644.54172 0 210683.5299 187030.0331 247441.8338 187266.3493 373039.2587 107289.5782 110203.0278 288426.433 455633.0493 375391.5804 302688.3813 0 348809.0637 169070.0025 61808.86144 75500.22147 317846.3208 210011.6351 187516.4621 148241.0656 234413.4993 639400.7201 261087.0737 262847.9151 126114.065 184641.6431 503949.1662 443689.1283 184985.3758 145509.3371 373182.1521 551921.5505 724909.7341 504857.3772 0 0 0 344720.9315 C02864;C07222;C17705 O-Demethylpuromycin;Mibefradil;Antibiotic JI-20B;JI-20B M+2ACN+H;M+2Na-H;M+2Na-H Multiple NA;NA;NA 540.2637 185.7 4;4;4 540.3671_41 1416029.266 1644600.965 1744588.147 1626775.261 0 0 0 738885.5474 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242717.9284 0 0 0 863384.1992 0 0 7888754.019 0 0 923231.418 0 0 9068441.327 0 0 0 0 0 0 0 0 0 0 3412694.777 1289098.802 1414992.778 2271708.659 4081448.076 0 0 0 0 0 3805194.068 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1234349.371 0 0 0 0 0 0 0 0 0 0 0 3234896.106 4131654.225 1942100.106 6998002.905 2049832.631 2085586.278 0 0 0 0 1330901.832 842047.6797 0 0 0 0 0 0 0 433007.3731 0 0 504347.6026 0 0 2501323.018 0 0 0 0 0 0 0 0 0 0 4985859.74 0 0 0 0 0 0 0 0 0 0 0 2528220.637 3041444.195 2254314.211 2470412.69 1489953.488 2533661.553 0 0 307168.2699 0 284523.3064 0 0 0 9440517.315 8398679.86 0 396915.7561 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1677399.029 1528925.908 2780780.07 2235870.908 - - - - - 540.3671 41 4 540.3827_24.7 0 0 0 0 0 0 0 0 0 0 654119.2961 1463661.974 402745.1703 0 0 499835.8846 0 0 497477.5192 0 351712.628 2137750.161 0 0 0 0 0 2803388.425 0 0 364560.7763 745305.8846 0 0 0 0 0 479862.2393 0 0 877439.082 437837.2489 0 865135.1966 0 0 0 0 0 0 0 0 0 0 790591.6206 545479.2529 0 0 0 897428.4461 0 1308913.143 0 0 0 1549369.488 431165.7347 0 372532.8196 351535.2106 343754.7814 2799359.401 0 0 572897.1086 744773.5008 2078514.939 0 166179.8483 1076207.051 0 0 802895.933 0 0 0 2045337.364 298774.7554 370984.9572 289312.5015 0 0 0 0 0 0 0 0 0 0 0 0 538655.5498 984005.9158 0 304174.2511 1567284.484 1306357.699 0 0 478635.1073 0 793211.062 2048309.362 0 0 0 929672.7529 1218330.817 685502.1135 0 0 0 306912.1764 968979.0144 189265.5337 115632.8644 0 1109030.915 0 912336.2873 278264.3495 0 956976.0265 457140.7161 0 545406.01 531531.9379 0 319794.4318 0 0 0 0 0 0 0 0 0 0 445728.7019 240186.4191 322199.829 526379.8828 528397.4857 0 0 0 0 641680.0281 700123.8601 565097.1362 0 0 0 503372.7227 1074559.772 0 0 876969.7687 1531753.228 1074481.986 951502.7812 0 680283.0228 423186.1616 418255.6063 3072093.277 618987.5636 0 356133.7079 739678.6882 0 0 246375.2731 0 0 0 0 0 0 - - - - - 540.3827 24.7 4 540.5711_57.2 0 1007415.91 1248214.187 762998.1772 0 0 0 553587.9628 0 0 5029890.415 0 0 0 2318090.273 0 0 479447.6903 325151.6605 0 0 0 267433.219 0 2422249.398 3096853.468 0 0 1572405.026 0 0 1024165.577 0 0 3769092.613 0 0 0 4183195.871 1259712.262 2904549.161 0 3855179.578 0 0 0 1568000.783 1090120.17 1282959.601 1937550.971 2461652.725 2238900.697 0 0 0 1042952.545 182021.8786 0 0 0 0 756891.2491 0 0 924048.7855 0 0 0 0 285627.0274 849330.0332 0 103526.1796 263648.9982 1408076.021 0 226279.3423 0 0 192968.0778 581463.6326 4560405.91 0 3178941.25 6492654.271 0 0 0 1920382.451 0 3228068.304 0 1846418.21 4314490.392 1626038.501 1517043.588 1327278.464 1817054.107 1737250.441 1614519.532 1626168.717 199973.7417 144066.0752 0 2312493.356 0 0 0 179653.8433 5092333.222 0 0 857879.2669 0 0 433570.0665 434864.7698 0 530708.3848 1052672.72 222147.9862 191314.6418 149315.0557 286265.4414 0 426097.7579 0 859037.0235 594223.613 3658179.365 0 0 1033989.65 0 1769942.487 0 688547.7481 1615383.071 2564787.026 293137.2167 4220615.581 0 1815268.96 1833911.623 1782802.9 893756.9349 1655480.542 1419786.877 406356.6371 285066.1237 395965.5578 0 879373.838 252133.5442 2168569.665 0 0 0 0 1867679.948 251035.4783 308305.444 0 0 0 0 0 330399.365 299906.8932 6478033.826 0 0 484498.9036 317487.4327 580971.0397 5327847.224 0 0 2536682.42 2438528.207 242048.74 0 0 0 1481466.161 608617.5892 364178.8996 1815614.049 1769571.502 1622568.149 737180.7443 - - - - - 540.5711 57.2 4 540.7681_59.1 4005523.203 2721674.282 3062661.287 2874552.029 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2633998.988 2707877.517 2666242.802 3338184.814 1935324.466 2889594.612 665881.3865 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1576166.186 1882036.747 2094481.518 1955184.958 2393733.667 2599836.558 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2429120.32 2223498.338 1849072.005 1698087.796 3769807.684 3103567.813 420784.284 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3377365.833 3581089.652 1795154.016 0 C13620 Tetrabromobisphenol A;3355-Tetrabromobisphenol A M+H Unique NA 540.7681 59.1 3 540.7888_81 0 0 0 0 695815.2251 631888.3875 637447.2519 947385.8708 1543895.168 1501894.162 2262438.29 0 0 1180386.59 929750.6825 1079569.163 936900.1443 672893.6759 1212797.223 1009415.262 746060.3338 1639906.765 606403.455 722225.8466 667073.2082 658696.7611 535618.9913 880463.552 1464864.545 3075668.231 1174872.971 964398.3116 845788.1584 1047058.989 1194777.445 640633.8967 593940.0734 1088874.384 757240.3784 637120.2477 1479470.934 1306716.714 1749144.857 1257425.059 632079.2427 583061.5307 0 0 0 0 0 0 445319.7884 507201.2041 994688.2538 1186128.789 1541243.354 1419335.858 957557.7228 1921300.784 1781434.556 1525681.331 1979440.232 1514026.63 635308.5658 385543.1415 323219.8459 523041.6208 349573.363 749618.1547 728232.2843 1113805.273 183818.8537 278634.1082 906417.3541 1712930.546 1477159.545 915556.2357 1311475.569 1453022.902 1361477.139 1337486.232 1099128.878 2214299.914 1300958.731 0 845397.7445 1850645.761 886959.2201 1642204.524 821665.1457 763356.1382 314651.7649 370524.36 0 0 0 0 0 0 191104.5892 174110.6081 1418550.419 610670.8693 800462.4871 1120455.513 936663.9474 1946632.047 1579445.974 0 2043087.096 608294.5946 1195675.127 1243178.531 610220.2441 1477455.027 1182657.803 975980.9942 1210166.095 273558.5044 228379.7407 207622.5423 900324.561 1215020.532 993442.1676 1618599.006 1620435.194 1459934.212 1379910.139 1629294.727 1590238.889 940794.6782 1886603.361 1181254.017 1209544 1019349.802 1378869.725 1297125.434 1931267.716 1340351.212 328513.239 231747.5565 0 0 0 0 0 0 593210.3389 561646.8354 1312682.225 663543.1497 1231372.243 1302023.295 538251.3336 1476933.972 0 0 466456.2705 0 2132087.584 1764450.086 0 1011420.886 0 0 1417606.365 497544.2817 613214.1204 2019932.01 1280091.113 1234503.124 648167.2084 0 1321040.85 1228409.828 938580.0607 337714.7992 1673171.587 835446.0247 796150.2318 407765.1446 1832769.864 0 2069178.967 654454.0653 405667.7458 0 0 0 630257.622 - - - - - 540.7888 81 4 540.7972_69.7 0 0 0 0 855032.0476 1007262.105 1306633.343 1256832.022 1080676.627 1352035.643 1189583.748 2470046.772 820065.2092 1237988.213 1162313.358 1334591.955 1219579.543 1341835.848 1525662.383 1070548.403 998486.9228 1632435.714 783628.3115 1123246.029 833839.4636 848818.176 1095940.534 898400.43 1352510.786 3369167.376 1208329.045 1341738.696 1259759.35 1471381.491 1272583.046 958414.336 930454.9073 1418872.997 1151191.307 1143263.001 1518504.756 1393874.369 1421745.082 1596082.361 978992.445 794158.4753 0 0 0 0 0 0 478044.7017 590744.9355 3078975.425 1352469.064 1132248.92 1457441.43 1310503.412 903556.551 1501006.974 1150967.439 1415240.188 2416135.392 1373955.363 1140295.495 1115289.117 1229789.89 895234.6798 1060722.863 1377171.029 1324902.435 501824.4261 475873.5716 1136759.005 1615389.158 1477251.602 985524.7853 1442226.049 2175409.425 1718125.276 1780009.631 1198320.946 1520302.555 1564241.336 1007020.085 1681724.832 2694048.514 1253133.377 1417970.38 1279640.117 818119.591 439774.8942 382148.0935 0 0 0 0 0 0 702995.228 789056.0064 1336046.843 1295440.551 1110628.056 1538040.112 1345195.055 2323111.732 1393784.255 367477.56 3858517.757 1871158.794 2045969.315 1325383.481 1232177.383 1282296.487 1467486.918 1251066.815 1230210.242 2139150.161 721283.9911 766365.9325 1203195.466 1314743.67 1159365.651 1245865.369 1409444.773 1234890.465 1299739.433 1059007.138 1274252.575 1179132.11 996865.8611 1169873.809 1648809.745 2005847.644 1553414.34 1214749.474 1198382.454 1064662.278 782697.7693 657174.1547 0 0 0 0 0 0 762616.8836 1996491.533 2552284.091 2086077.663 1268736.969 1303597.793 1166667.464 2494625.802 794320.8745 1402379.555 1430337.822 1339978.897 1480978.859 1809988.396 1384495.313 830255.0699 768004.3038 918561.7761 1176337.294 867248.3984 645888.3918 1282473.269 776582.5701 1380087.532 1031894.16 1251283.42 1260503.178 956725.3715 1419089.575 1243406.365 802605.2887 974649.5581 1342555.936 1137543.677 2723481.607 1238942.819 1441550.078 1071916.578 1012778.746 0 0 0 462608.5315 C16181 beta-23456-Pentachlorocyclohexanol 2M+H Unique NA 540.7972 69.7 4 540.8885_11.9 7205193.422 251961.0948 224415.5322 340173.4782 323971.0893 330758.9364 389925.132 381776.9929 405267.1037 387062.8134 388921.5788 401151.795 401155.7988 414004.2021 392458.5382 400673.9411 358321.5151 394360.1443 428779.0351 359183.9342 397505.9322 411904.6079 390145.3411 395266.4051 388996.4499 409615.4337 443153.8882 405898.9037 428348.0258 3539013.112 375286.4282 426178.1648 423544.8637 437327.7546 439445.7663 2189763.405 469198.4252 461322.3445 489621.8231 490954.4889 447664.5725 419836.942 436905.3534 445026.4668 415494.4175 421849.0531 420280.7635 403700.0153 457479.0942 183224.5445 471878.3732 606146.4728 862708.6796 613032.2989 1167580.006 828861.6311 1194950.705 860714.5444 1481571.838 1550218.934 1035765.097 1514625.64 1579479.104 697747.2398 393074.2253 0 731617.2411 753168.9586 805124.8115 428318.6375 1060880.918 0 851386.5454 807168.5247 926932.3203 587617.1739 695399.6322 556553.8354 572611.5818 249152.1976 378620.4174 419757.2604 503908.4817 965551.7053 847001.6513 661866.5774 883072.3626 872743.6235 691488.483 749142.1275 1101835.975 853771.7955 0 519386.9006 321721.4594 367728.8768 938654.7506 395050.6883 290597.7588 638760.0181 758940.5875 906378.7973 662967.9703 831722.1103 772815.2074 670638.6936 952538.6589 1189827.965 1136085.071 589410.5174 515413.7252 558206.7947 568024.6119 589093.4136 752235.3478 817659.7082 573000.8386 789421.5261 1154352.199 961881.7061 1022147.372 1121542.585 933069.5484 1006210.692 545010.6706 583580.4135 835038.4138 807378.6361 560616.075 506227.4584 517813.2621 309198.8198 784331.9215 726384.3019 788758.974 676807.1597 773757.6612 863179.1618 718957.1639 773064.9931 779522.2186 837692.1652 581535.1825 489747.8041 384836.9342 242900.4138 242109.1329 279691.5025 342299.5484 348253.0849 351966.2365 394444.2619 388650.3698 446464.3518 356691.8364 342050.9323 3831561.276 5427011.249 376810.4989 310815.5311 383624.7268 421688.5535 321308.2054 352524.0453 284663.1944 393924.6289 410937.167 344530.4682 397105.8429 399046.1847 366505.5488 428029.5273 292210.9662 464950.6032 388904.665 355845.6581 464968.5868 454014.3321 650523.3136 386285.0458 449433.8635 341264.384 458168.872 451403.547 356656.8156 433240.0549 381030.9789 404224.531 384763.0607 337461.3141 5429648.536 - - - - - 540.8885 11.9 4 540.9036_69.6 0 0 216608.5374 154716.6101 1848514.815 1613343.122 467796.2508 595721.1724 338223.2862 445476.4087 857753.6538 295190.7425 316644.2632 744565.3409 442378.4843 372254.4717 295872.8753 306324.369 672590.5509 294664.8524 420532.4514 1404539.1 964925.9874 518159.2449 2009096.494 2380035.222 256599.0484 360374.1829 1651608.104 1165017.255 547492.9871 369986.793 365493.3544 723604.4293 684780.5306 317289.8123 399685.8637 408304.3638 428942.3738 653359.2334 557129.4783 1988789.77 557435.3583 621554.824 751872.4184 1225328.21 125953.7253 177855.3925 119007.5303 0 961922.0877 592403.6399 1302173.315 1822884.741 435398.3052 330767.49 129184.6047 270206.4436 321443.2996 397629.9396 331211.3145 448113.5214 689719.4264 2177780.238 294100.6103 578042.3323 504454.0359 509931.7474 872060.8728 311481.4749 697944.0692 464406.4669 637823.6171 1314260.587 671735.8133 388295.4127 775166.9457 313004.174 610770.3505 818222.4431 310292.1286 319885.0686 392451.9873 346459.302 728509.1697 1482633.514 621649.5417 722686.4767 669980.5424 1018361.445 842393.7578 991234.5308 1826549.038 1881801.634 249482.3597 0 0 0 358480.9875 1089226.023 1061553.197 1223803.614 984448.2852 556899.1792 378818.9976 794360.1999 321292.2946 634869.8627 486475.2523 1279986.293 235737.4533 254521.2305 543738.7607 276459.8789 386055.4616 373050.8819 586837.5557 433841.8895 485937.7813 431764.7307 1086347.506 1162791.661 527100.0188 526145.5924 444700.0486 536987.8213 515270.1178 592434.5949 555626.1489 174285.689 670913.6594 343000.9941 744810.3688 574404.3852 954911.6267 235731.9124 867123.7877 711991.3975 691713.6451 1308090.273 1261017.934 1534746.466 359974.9627 250554.2658 2303120.007 598339.4673 453999.9514 350331.0467 560763.4725 630545.0856 628996.784 401040.0372 404009.4781 512226.1774 557082.9652 523592.0627 513066.3931 1114343.904 377369.9471 356532.201 628868.3797 599751.9138 370139.3237 770804.4764 3978084.546 601945.4653 535624.3088 445663.8594 608137.4301 853593.4131 560768.6881 468652.4385 487866.877 664151.7257 790513.9046 676623.5763 734257.9507 547113.1344 584449.8304 643685.0355 842170.6524 694766.8205 589320.3741 507306.3334 498016.0267 681405.0815 857652.924 347437.3568 558163.8457 645262.6441 477894.5626 - - - - - 540.9036 69.6 4 540.9783_78.8 0 1562681.195 0 0 525352.7104 953493.7633 0 0 3548205.738 96848.15366 169674.8192 1632687.764 2083058.587 725208.3811 0 0 387544.2457 0 0 409776.1986 0 154699.3587 0 1343344.532 847090.1137 672814.7065 552829.8162 0 0 1226057.6 0 415423.7892 190402.3004 468991.7862 0 6245903.431 0 274822.3974 90394.95992 405244.1051 608394.4765 506224.7916 107339.5512 224013.3667 878692.7516 1045736.409 0 0 0 0 0 0 316860.0664 445950.7001 222145.6274 974500.1702 1058021.936 798618.5812 878635.2911 0 0 3497101.473 0 0 0 479150.3726 331163.736 0 154644.5498 0 1193164.243 363119.6384 422686.7328 421165.1728 293106.1957 69380.3119 745242.3694 0 0 984769.6004 3305058.729 957898.7628 0 1019027.64 0 2629360.706 397435.8129 89499.65909 737481.8478 1149950.933 0 2780987.837 672627.3168 698938.4893 0 0 0 0 0 0 456014.2992 558472.0483 1536519.964 1586343.087 428583.2403 599703.7035 503269.3765 0 0 7776010.934 0 0 0 630868.3962 597630.8788 544600.7061 598755.6518 512606.9694 232129.0319 0 430851.6903 472209.6569 814278.7311 502016.287 293977.3741 412162.1833 1315896.596 449872.2992 346668.9978 1006381.497 164695.0614 0 501201.4209 550926.3016 470312.4079 0 584731.3611 395665.2249 0 421744.9522 401388.1918 405360.8434 0 0 0 0 0 0 0 318483.2795 708660.3069 1128985.261 238131.3115 1970134.086 1108160.121 1253569.371 0 0 0 0 0 0 0 0 0 0 1922386.907 232846.9024 0 741672.7773 0 0 1958915.851 0 0 588664.8546 0 0 0 635977.0537 1691675.686 2547022.589 2400489.073 1965521.363 515383.9087 0 0 0 0 0 0 - - - - - 540.9783 78.8 4 540.9957_59 0 510033.1175 687611.1252 499991.2717 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2605873.466 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 444863.9421 433650.5244 324464.3831 825138.4505 1147643.174 892689.1558 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 468538.0927 732890.7898 633639.4717 859118.0973 663954.8693 1165810.831 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 580208.2474 586400.7872 381365.0588 532638.8521 689913.296 532269.757 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 778838.8924 1258754.18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 754599.3286 515310.7451 802933.8435 0 C08070 Miconazole nitrate M+ACN+Na Unique InChIKey=BYBLEWFAAKGYCD-UHFFFAOYSA-N 540.9957 59 4 541.1208_69.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 542129.9153 0 0 0 0 1322430.742 0 0 0 0 0 0 0 0 947509.5191 170918.8072 0 1451491.745 0 0 0 0 0 0 0 2269789.214 0 0 0 3434695.431 5394821.443 552152.8749 1138413.787 513064.9455 826172.6178 1744083.125 921596.1113 731292.1251 893807.757 755546.9093 1892937.114 0 0 504429.074 474184.461 1396407.998 1247930.353 440850.8825 0 0 524387.9283 0 522642.0279 0 508408.0898 644266.7827 668141.4382 413726.3517 562872.1653 0 0 1626503.123 1528511.239 2061250.828 0 0 0 0 0 2620878.431 781147.998 898677.6485 538000.2254 2658273.661 668104.6466 0 0 594947.3605 0 0 0 0 751804.0365 364923.6606 0 0 711205.6265 0 0 1155835.368 488271.1681 797885.2294 762434.528 341234.2636 1566754.198 0 0 0 1219036.556 651283.2722 835961.8439 1375900.223 566594.3897 661606.4042 2147805.083 713398.8395 422672.2771 0 0 0 1175805.991 2594104.703 0 0 0 0 0 2633461.255 1075001.784 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328982.6323 0 0 206821.897 0 0 0 0 0 0 0 0 565063.6969 0 2556397.581 0 - - - - - 541.1208 69.3 4 541.3755_26.7 458795.5632 1782962.797 0 0 0 0 831045.8163 2099975.159 2835447.477 1837774.095 2137377.528 2982768.577 4206834.329 2932236.431 2819930.122 1934783.464 2131833.708 1914951.444 4002302.026 2415264.12 2480709.315 1477632.697 0 3648543.843 0 0 2121493.599 4746208.793 641565.0922 6912842.548 4236373.097 2435311.271 0 2592062.354 4860603.61 0 2572648.857 604230.8135 1529382.551 2788977.884 2464192.317 1734768.043 2112933.828 1595211.05 0 0 0 0 0 0 0 0 0 0 4120211.253 999336.4585 0 2143083.773 3251918.632 2040309.965 3067890.966 2258080.326 4281163.284 2685145.933 1229921.687 2998021.689 3271464.836 667786.8401 3383551.017 184563.8372 6042628.826 1600978.835 0 0 2732709.834 3385966.141 3818014.327 1190791.252 2575505.885 0 2514329.242 2904584.245 4345200.275 2179096.051 2703851.937 2655197.268 1625240.981 1512105.002 2528814.551 2624586.538 1566728.896 930521.5061 0 0 0 0 0 0 0 0 0 0 2601221.671 5177034.146 1185051.005 1887932.3 4340636.043 5719630.967 7090525.906 4072125.722 694143.8622 420034.3316 1386249.956 2560179.954 2221847.227 2676614.328 1562257.822 3414969.369 3419161.878 1486068.438 0 0 2370977.974 2629428.188 2812840.1 1821349.248 811848.8034 2666852.48 3219070.684 1736208.882 2144838.313 2892653.749 4358756.915 4647423.934 2223334.193 0 3652633.072 2401580.146 0 3414340.469 0 0 0 0 0 0 0 0 0 0 2599500.361 1074050.122 1274775.234 956557.0217 2716003.02 1933135.032 3771342.691 5922465.474 2949603.168 9177808.882 1830590.575 1894534.563 0 0 0 1695002.71 3583148.985 0 0 3185590.348 1418024.944 3581967.294 2063556.821 2496245.912 2223833.223 3372509.694 5907355.142 4829831.055 1960609.812 2910523.03 1871654.423 3578604.729 2327032.919 1587945.101 771483.3465 0 0 0 0 0 0 C04103;C16506 13-beta-D-Glucosyloxydocosanoate;(10S)-Juvenile hormone III acid diol M+Na;2M+H Multiple NA;NA 541.3755 26.7 4;4 541.8225_99.5 0 0 0 0 0 0 565458.6539 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 752662.7243 0 0 0 0 295924.4958 0 0 0 0 0 0 0 0 399297.9274 362129.3402 546764.4412 598755.3389 332368.1421 556039.0319 683684.0993 0 800311.7155 428399.6427 0 0 0 418216.4237 606588.5932 0 0 0 715930.2643 586783.2543 438584.6 354192.14 458430.0339 0 0 458809.4306 520772.0632 420407.9782 0 292210.7345 0 0 0 0 0 622087.1893 557566.4684 0 627763.306 0 0 0 0 0 0 0 0 0 465066.7711 339897.4293 183506.5908 0 0 714386.8933 0 574802.6069 916785.8577 0 0 606096.1084 0 651721.4722 804483.7956 0 418865.0777 843851.7417 0 0 407991.193 322416.8893 0 0 0 0 506078.8744 0 0 0 0 0 482312.0566 647765.8747 0 0 0 624648.8488 208620.2182 0 0 0 0 0 0 0 0 0 438802.6024 294203.8994 365786.8929 786590.4904 956082.1259 702769.3519 0 0 413539.4501 0 503742.2387 355555.3627 0 0 0 0 0 118587.9689 805713.6801 437612.4443 610920.0134 747526.7841 0 0 702520.7011 0 0 0 0 0 0 0 0 171481.8237 685369.8896 0 0 0 64398.92506 0 0 0 0 - - - - - 541.8225 99.5 4 541.8678_69.7 0 0 0 0 412796.633 513185.031 0 0 0 0 0 0 679856.2452 0 0 0 0 0 0 0 0 0 167319.7519 0 185467.6761 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 449073.8936 0 0 0 0 0 0 191904.0963 213435.1545 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158673.9884 154841.2627 0 0 0 0 0 0 0 0 0 0 0 1022382.388 0 0 0 0 0 0 294694.9462 0 0 0 0 0 0 0 339914.6273 114233.7311 75984.21787 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 567561.5535 269694.9471 0 0 0 0 0 0 560036.3188 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 125707.0901 166483.4302 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268917.2112 0 0 0 0 - - - - - 541.8678 69.7 4 541.8813_26.2 0 0 0 0 0 0 0 0 540924.4376 0 0 538035.1281 1008741.555 1838558.653 0 116840.1894 531309.3283 0 500140.9523 0 0 0 0 727601.785 0 0 1229749.056 739075.9178 0 28007920.09 742230.2624 0 0 0 1559794.573 15636857.51 1534453.558 0 0 117413.3964 263866.3304 0 0 0 0 0 0 0 0 0 0 0 0 0 2266063.313 0 0 1192084.405 869013.6282 0 0 507116.9979 2098518.862 2929985.261 0 1762138.727 0 0 0 0 6209058.289 1935499.891 0 0 652248.2278 0 0 0 0 180100.6152 0 0 0 764013.8667 2042099.056 0 0 732804.9537 1213232.073 0 1831497.06 1881739.594 0 0 0 0 0 0 0 0 0 0 949410.0715 0 0 1495053.035 2505994.706 5362435.594 0 3382258.529 0 0 2621466.761 7985669.446 1432695.353 0 0 0 434293.2416 0 0 0 0 0 3142623.08 0 0 0 0 0 0 0 2022119.548 2095531.193 691223.0948 0 0 0 0 1310051.827 0 0 0 0 0 0 0 0 0 0 407337.504 0 0 0 0 0 16869690.73 24953593.75 621638.0814 0 618712.9868 100207.2879 0 0 0 321095.4193 0 0 0 812591.4786 0 414181.1511 0 197901.5173 618607.7987 1024509.669 621438.4466 2194403.543 0 1148269.596 427752.3849 1395026.279 0 1787869.757 0 0 0 0 0 0 0 - - - - - 541.8813 26.2 4 541.8926_25.8 0 0 0 0 435087.069 0 3619614.636 5810438.115 7602310.175 5800451.412 6368018.217 11004131.94 10627622.71 8089759.587 7932878.924 6358309.159 5531012.983 7028500.318 9986745.389 6623219.285 5629198.835 7409022.9 0 8911362.114 0 0 4949509.134 13650939.9 3857786.283 0 10294757.42 5010501.956 0 5880088.004 7163014.169 0 4774460.791 10829522.3 4911396.312 6843798.564 5658699.343 6125383.631 5054151.202 5419664.728 0 0 0 0 459828.7376 0 0 0 0 0 12716917.21 4921102.195 0 5273794.302 8232109.801 6363998.51 7211496.1 5409445.53 10413162.71 4195758.555 5761794.571 11300596.35 6484611.827 5369992.851 8231629.145 3646381.92 14911794.18 8869340.949 0 0 6553467.773 7004634.075 7409899.129 4600968.392 6751235.812 6508082.935 7375051.601 6088046.096 10618250.11 6818337.501 7172692.894 6777376.324 5807754.204 4030656.99 6512385.3 4785049.063 5550583.564 6797624.958 0 0 0 0 0 0 0 0 0 0 6138293.644 8938329.956 4716367.821 3150243.273 9087481.404 13345977.29 15587876.01 9071685.47 5369070.979 3870534.477 6840227.958 5870253.335 7588333.946 5289685.329 4642273.993 6041169.291 6420624.549 6742003.883 0 0 6487503.669 6466790.801 7551670.778 7262163.846 4647614.981 5637587.762 9192748.107 6618815.19 5476898.999 8891157.977 10360241.68 11797539.38 5328199.803 5106347.074 5187842.151 6076566.08 7915853.572 7764311.441 0 0 0 0 0 0 0 0 1093099.093 0 7312167.836 4801830.652 4827609.4 5458372.614 7643667.042 3884813.537 0 0 8071512.321 4764899.418 6744442.569 5431302.576 0 5439606.785 10702928.02 7399947.666 10618471.37 0 1099545.541 8726878.513 5193616.452 11116265.24 6395786.927 7435651.85 7488902.984 9044649.415 6046985.054 13529099.46 7170625.343 10529695.81 7909283.125 10696372.25 7300186.986 6004965.862 3517318.247 0 0 0 0 0 0 - - - - - 541.8926 25.8 4 541.9437_66.7 7384271.384 15862152.04 15848802.56 17839734.21 3157143.518 3377641.403 2306936.876 1371548.647 0 0 2139541.7 1908547.489 3236597.66 1975927.949 2401203.009 2326956.518 3179583.533 0 0 3000083.146 2830805.712 0 1418417.852 0 3169481.237 3344668.249 5830698.867 0 1795538.571 0 0 0 1123054.511 0 0 0 3203111.755 1132445.896 550481.5957 2891449.605 0 2904156.519 1887717.945 6456985.353 3599023.875 3182259.312 19845390.31 20934399.91 24685233.42 25010442.68 12254310.03 12103366.41 2134770.751 2452934.855 0 4346771.455 2138753.798 0 0 1748158.583 7086912.199 0 2138277.933 0 0 0 0 2282952.014 0 1586586.921 0 0 1739156.647 1935479.809 0 0 0 595861.5246 1000773.684 0 0 0 0 0 0 3608483.961 0 0 0 0 3348010.337 0 2602970.857 2860719.983 14894046.65 13596460.88 19979683.54 18309562.11 20425916.53 19112975.47 1886648.259 1759823.493 9568407.646 0 403918.6656 3721746.095 0 0 2648906.643 0 5212200.665 276718.522 0 2157443.979 0 0 349009.4039 0 0 0 1065016.413 949203.1024 0 0 7866762.685 1787937.989 0 0 4410818.581 8850794.448 0 989018.2779 3296499.422 0 0 0 0 0 2497293.065 0 2305965.989 2378068.901 18503174.47 12271554.35 12706527.26 20674101.73 16715749.07 15805137.75 1350915.372 1355876.472 7860520.011 0 0 0 2283124.779 0 0 445614.0516 4692982.217 0 0 1115558.746 1359478.198 1262065.252 2693909.938 0 0 1235712.132 1196700.103 1124722.686 6767054.868 0 0 3309681.53 1070360.166 0 12300355.46 0 0 0 3518355.709 0 0 3452452.973 3006146.81 2021162.376 2508319.841 15528926.76 15709312.15 17373541.19 14469906.86 - - - - - 541.9437 66.7 4 541.9888_191.4 0 0 0 0 967114.2421 971529.6185 0 0 0 0 0 0 0 0 0 0 0 0 0 0 638509.8761 0 0 0 1007693.5 1116470.576 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149571.828 0 0 1107497.978 1178804.951 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 541353.8883 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 815474.399 0 0 403566.8529 0 569976.0665 539918.7485 0 0 0 0 0 0 0 0 0 0 0 0 513558.7025 0 0 0 0 0 0 610365.1935 0 1811375.072 0 597534.6829 0 0 0 592828.2604 499481.3974 0 0 0 653803.4501 0 776349.755 0 0 0 0 0 0 555901.4102 567263.8431 541053.387 735527.3515 0 0 0 385252.0867 C16617 6-Mercaptopurine ribonucleoside triphosphate;6-Thioinosine-5-triphosphate M+NH4 Unique InChIKey=GQNRDWAOABGWGP-YPLCUDRINA-N 541.9888 191.4 4 542.2998_44.6 0 1475896.313 20724331.35 14925547.93 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21676588.35 18739796.06 6740499.513 6846483.879 29432614.04 26499454.84 2471511.177 1896305.624 0 1206582.84 0 0 0 993500.9689 3707193.512 1077243.896 0 0 0 0 1038681.585 0 0 1800973.348 0 1188637.394 1212828.775 1218900.67 1140300.724 1188208.796 1177482.954 0 0 0 0 1222652.669 1110547.136 0 961952.2822 0 957344.4274 1127170.642 1088802.453 1027016.5 1094345.916 0 1217773.809 1213156.2 30306372.94 23424456.41 9977672.393 6258084.008 31929575.66 31889364.24 3068389.148 2128425.899 1433157.065 1497261.501 1212133.704 1383743.381 1441459.154 0 0 0 0 1366434.458 1674969.376 1441935.169 0 1611755.583 0 1350000.745 0 0 1417392.201 1364603.577 1105922.982 1252332.287 0 3464084.985 1266317.946 1298766.063 0 0 1265091.925 1149799.108 0 1440990.942 2073127.313 1319161.715 1232360.453 1324815.633 0 0 1250157.356 1265520.946 23705230.7 30596877.4 6988864.452 6520501.469 19544803.13 29558373.19 2950277.552 2023153.788 0 1429675.993 1583898.658 1495054.907 0 1400236.48 0 0 0 0 0 1246444.852 0 0 0 934824.3037 0 1534008.263 1496496.528 0 0 1295601.523 1165521.195 1385370.499 1366564.866 0 1231254.451 0 0 1069531.864 1206097.122 0 1238856.266 1374665.279 1327286.775 1315523.569 1348335.629 30463298.14 31229210.2 6838023.937 0 C02744 Psychosine sulfate M+H Unique InChIKey=UIEYIJKBVSNMMH-BHEXUNOXSA-N 542.2998 44.6 3 542.3224_48.2 90828651.38 71788330.83 79321343.25 74673730.25 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 115859668.2 108523920.4 104913798.2 56261280.14 96896203.45 103030932.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 123260074.8 90497936.83 89475855.34 64515246.31 110731060.8 109218764.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112433138.4 90643025.81 64686787.45 75280942.44 100996104.4 84746170.62 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 89760978.95 87049960.55 79342536.02 183453865.8 - - - - - 542.3224 48.2 4 542.3759_26.1 0 0 0 0 0 0 0 0 890557.6273 0 747836.8053 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 804628.9321 0 0 17208313.09 0 0 538500.123 0 0 0 0 710468.7859 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2078629.356 0 0 0 0 0 0 0 0 4590446.45 0 4416538.728 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2227499.592 0 0 0 0 1367983.456 0 0 753857.7782 0 0 0 0 0 0 0 0 0 0 0 0 641128.6632 800853.2463 0 0 1331966.861 3841336.932 3021879.734 0 585544.4006 0 0 307466.3496 3162051.183 0 960775.9154 4590248.929 1235732.35 0 0 0 2638868.698 0 800341.6846 2219115.925 0 0 982528.8293 0 0 0 2521865.292 2811967.929 0 0 0 0 1970444.021 0 0 0 0 0 0 0 0 0 0 0 688706.4616 0 0 0 0 0 15010421.83 0 0 2107897.192 756875.3318 0 0 0 0 469970.4343 0 0 0 0 0 766945.1352 0 0 641932.4692 0 1874244.059 1337949.791 0 1989392.059 0 0 0 0 0 0 0 0 0 0 0 - - - - - 542.3759 26.1 4 542.3915_26.5 0 0 0 0 0 0 3686943.732 3795172.501 4357549.36 4463028.673 3773849.936 5136831.297 7873264.754 5453318.567 5183794.384 4849331.095 4637533.5 4091392.723 6981107.771 5513144.412 4239717.159 5907987.971 2246683.598 7406564.227 2463600.008 0 4420273.768 9076937.408 3715014.721 38149651.35 6404731.749 4730404.378 2149737.755 3938110.909 8097022.252 22797014.66 4234716.228 3383729.984 3455774.723 5971937.224 5136623.527 4590378.531 4109059.642 4392376.55 0 0 0 0 0 0 0 0 0 0 9113597.653 1151327.208 0 5707336.954 18311941.5 4783794.181 3849425.861 5475457.925 11881683.61 1029434.44 5144348.661 10876177.99 8335092.003 2998162.67 10742653.42 2002702.889 22149235.95 11326856.36 0 0 3590989.169 9225197.872 10746882.64 2659315.286 5859691.207 1132378.277 10932596.55 3643174.647 12701857.69 6499350.518 9563135.684 6625474.437 2321553.209 2489531.435 3465249.066 1825930.204 2506907.927 5321354.05 0 0 0 0 0 0 0 0 0 0 2207606.963 7415652.804 0 3297653.084 8386321.623 19779973.34 21641614.7 15008400.05 5966589.181 4888123.299 8099974.187 8817981.542 9693358.167 9108257.639 8255895.113 17535279.79 5562785.266 7121321.997 0 0 2780493.754 3835325.864 6795992.907 0 867580.5619 5397282.18 6465042.033 1828480.18 871299.8192 1406738.687 9486778.573 9614237.646 5173715.255 3599537.882 0 3027271.577 3451944.319 10296247.05 0 0 0 0 0 0 0 0 0 0 5689355.983 3155409.022 3407182.628 2548605.625 5408090.099 1961029.132 29109526.79 34904254.59 6089823.786 3546705.987 6572080.556 2669971.944 0 2731749.639 9081501.727 4173458.566 7609116.243 0 0 7072234.626 4005988.62 6554638.475 5688513.323 5370586.59 3943023.935 7699593.443 4460768.934 10474655.23 6553135.081 4703400.713 4321507.212 7894393.437 5314558.122 3770933.73 1801899.294 0 0 0 0 0 0 C10135 Carpaine M+ACN+Na Unique InChIKey=AMSCMASJCYVAIF-UHFFFAOYNA-N 542.3915 26.5 4 542.4268_26.5 0 0 0 0 0 0 2334081.691 4333063.228 5156660.999 3113812.115 5253545.939 5922370.607 12005195.84 4896701.147 7347736.296 5238427.997 3614417.628 4528212.378 9691943.439 5690474.555 4778498.407 5694044.45 0 9580551.19 0 0 5978026.224 12381824.39 2376581.054 0 12024790.96 4547789.364 0 3998771.611 6779070.82 0 6935168.777 4370914.513 3121272.337 6608696.507 6824051.012 3927489.793 4673378.565 4050029.449 0 0 0 0 0 0 0 0 0 0 8109007.355 4526295.225 0 4957653.532 8024813.329 4508313.156 6936521.068 3452331.722 5713630.187 3537596.747 4311382.064 8730764.299 4927373.625 4247574.691 6315226.034 3565544.582 12505590.33 6287853.349 0 0 5595186.056 7828323.474 7028261.466 5221858.014 6031570.752 4534921.546 5139268.176 4710827.581 7339171.565 4921397.189 5235245.057 5383071.813 5309063.554 5528049.664 3776807.517 4062177.141 4031867.613 5383568.898 0 0 0 17818815.46 0 0 0 0 0 0 5606644.794 7595526.839 4004777.691 3358172.315 8008583.046 13407496.99 15372138.86 7060732.65 3868222.986 2881642.396 5662414.548 7626684.694 7736019.184 5054889.83 5021570.102 7139872.514 6221086.88 5255080.192 0 0 5218676.317 4880126.407 5747252.815 5178476.424 4067187.505 4354609.044 6487242.969 4648704.408 5026105.189 4811858.121 9748445.79 9782477.701 3656588.298 3827037.355 3808559.673 5074841.587 6725513.243 7186169.107 0 0 0 0 0 0 0 0 0 0 7429535.357 4749237.507 2255855.095 4394131.369 6899840.84 2871046.502 0 0 8795656.208 3860421.424 5713266.4 4808593.839 0 3880350.821 10010930.61 7163820.201 9296636.723 0 0 6553559.083 4222829.738 10388187.95 4998208.066 6640337.179 5885087.131 9823860.079 4937264.683 16369572.19 7651461.861 8332154.244 6670707.089 9996756.783 4273016.735 5206322.074 3116376.335 0 0 578935.3573 0 0 0 - - - - - 542.4268 26.5 4 542.5153_53.1 514959.8763 2594964.024 743966.5372 0 699766.8254 466154.4181 0 87118.61305 1132840.132 377867.001 368474.0229 279677.2601 0 264505.1861 145220.7435 2159906.741 0 3359686.552 250958.0732 0 282806.7693 733680.3497 128850.7179 1593976.906 202132.5873 374901.4221 252460.7667 312327.9285 359618.0831 0 0 251111.866 0 203400.2648 1840636.228 2589864.756 668145.3568 1708957.995 144264.484 262079.8597 168068.4846 434416.9869 553337.3462 455593.9009 1463575.004 303734.9446 282000.4701 630816.1255 1240954.079 1501309.086 1484212.359 0 572546.8617 268466.8571 290419.3864 189314.0442 187484.6204 429225.7387 404586.4695 330220.3612 3314352.289 0 562165.4524 1505992.701 83386.33405 30450.06242 78547.80603 123603.5682 470531.5442 373732.843 72620.4281 84150.8694 4217.918382 279185.9548 236268.6069 677993.1152 2901450.54 0 1015780.101 72584.2074 88257.18208 1038536.73 795574.9743 445345.3425 84998.43374 364109.5608 146749.7088 250363.195 192016.6655 1079160.193 367808.2513 88709.66219 2103477.077 855651.7387 2276982.58 1188250.806 3221901.465 3331401.669 0 0 0 0 595236.4247 0 296754.6952 0 0 720447.5292 220054.5849 0 970936.4467 0 416080.3608 114102.7871 0 435778.0378 0 2873070.434 1174703.985 0 0 0 503738.5373 0 787290.2639 238919.9936 0 681621.5802 1546133.073 976755.9712 600346.7741 412146.5433 2036628.934 0 1431673.953 715054.4627 277684.7931 185437.6261 853413.4995 638492.1373 243618.1796 409657.283 0 1804956.188 3846874.313 1747616.697 475395.1996 0 279035.492 204944.4778 228679.9573 0 128891.1089 136118.1395 273138.8329 546448.755 747546.4436 748563.3484 533043.0336 341105.1891 1257096.921 601019.4895 275674.5932 1155824.818 4906922.242 429968.4023 247370.175 122768.0922 145833.7148 1404279.34 620592.2871 853817.8549 0 184746.2616 401857.3917 1235308.52 361230.1831 302434.2756 740004.305 190513.2669 509283.9463 535776.1151 485571.6959 520209.9602 3410538.444 234018.9915 559724.9489 0 678815.0417 1631046.457 704041.8552 - - - - - 542.5153 53.1 4 542.5692_57.8 0 1446744.708 403787.0754 818970.4316 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1075432.545 1106201.429 1915731.795 1430905.511 1279946.997 1023912.442 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 941154.7277 1401507.164 954025.5801 893076.3084 1423496.456 1315961.521 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 631816.9695 685530.2306 1151309.515 729754.5077 1060034.894 966954.6521 0 1122134.063 0 0 926681.9705 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1273858.259 0 0 0 0 0 0 0 742922.5436 0 0 486175.7685 0 0 0 0 0 0 0 0 1142291.619 987898.6311 906244.923 0 - - - - - 542.5692 57.8 4 542.7257_40.9 0 4925023.245 2275623.862 2442135.446 0 0 1919491.456 6352457.078 1768120.113 0 0 2025833.435 7573032.075 2363196.465 4856986.033 1361262.338 2177081.508 7966057.481 4163142.332 3286825.002 1682196.464 4160421.024 0 4440179.247 0 0 4043443.695 4308095.25 1486515.671 8693471.22 4969157.978 2618193.49 0 1302456.56 4430099.45 6688899.42 1074337.881 2367265.566 2826728.171 4315406.636 4919629.236 1127399.881 3943843.518 5089961.375 0 0 3706979.138 0 0 4094888.67 4134067.137 4212128.816 2065664.494 2479895 2641241.781 4946796.754 4623885.581 3432889.956 5439215.163 1246522.267 5265625.708 6907331.39 3273954.2 3793425.271 5809073.242 6589433.597 2334403.647 3216531.178 6844522.882 1163377.525 8023244.376 2483258.49 3590478.445 2657147.581 5618472.818 3345011.163 5686537.401 4540508.696 4852532.028 6231239.227 2443245.819 6683430.144 3535761.704 1572493.312 4688251.799 0 5080752.812 4020157.63 1274097.948 2282596.264 3404998.712 3112877.39 2137960.617 2258917.246 3732013.207 3185451.447 6234555.731 4687109.959 3186859.985 5553015.186 2374847.777 3771005.647 3233355.688 3674279.253 784369.9455 4696034.547 4626766.357 6656530.405 5267720.08 3160418.085 2186735.72 4487421.658 4458847.426 2116556.761 9543855.266 3716107.04 4862838.904 7472458.155 3963403.076 5135847.897 2417357.822 2431013.54 4070082.532 2900908.776 1127078.354 1448565.888 3920406.948 2856615.339 1283020.695 0 2781744.487 3230844.626 3699734.638 6344010.327 0 7290712.397 4862029.857 3455699.859 3606654.952 5827777.781 2674775.851 3001945.972 6466379.926 5102757.241 6532678.581 4523760.792 4983608.148 5105175.984 2171177.509 3017328.402 4088958.336 3253269.948 7353904.811 5578541.346 3999093.802 1655539.358 9288545.878 12091625.37 3784954.029 1504948.198 5590052.22 1928810.532 0 2221149.466 1334378.03 3715028.588 2223479.717 2148949.166 2032716.849 3884396.974 2977981.867 4643180.029 3522930.618 3238126.034 3434814.451 669105.5829 4179266.546 7382037.524 532491.854 2776059.483 4693654.041 5378561.199 3344939.056 5407665.167 2356547.837 2476332.551 2987553.49 6115613.894 5364933.496 4571812.505 995579.4857 C13662 Arg-vasopressin;Argipressin;8-L-Arginine vasopressin;AVP;ADH M+2H Unique NA 542.7257 40.9 4 542.7656_59 7184467.007 3077867.239 4884077.303 4916610.456 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3714719.851 3820047.331 2762847.193 3172456.784 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2452731.975 2606283.151 3004829.042 9013373.26 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3131020.94 2569455.865 2236132.09 5676170.532 6073174.564 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3229398.32 3668669.154 6328939.106 0 - - - - - 542.7656 59 4 542.7815_65.9 0 0 0 0 1672621.356 0 2200915.253 0 883385.7389 963810.7725 902668.0598 2511663.896 798085.392 770394.0373 821674.697 820314.0663 0 2587367.97 1110609.575 771714.353 2167207.446 0 0 0 0 921050.0128 1424588.269 0 743540.3384 0 882187.488 2756933.353 1034788.661 733108.8363 1020535.448 0 1559647.945 3165448.259 3485972.166 3452219.193 3442710.082 1099381.665 717430.787 1861781.687 0 635524.7377 0 0 0 0 0 0 0 0 1659333.814 1463922.991 0 3190236.46 0 251216.5567 0 0 4097322.172 0 3454022.584 0 1179421.297 0 0 2379940.069 0 0 0 0 0 3355223.706 0 0 0 0 0 0 0 1294655.172 4029061.556 0 0 3220354.152 3447780.83 0 0 0 0 0 0 0 0 0 0 0 0 293110.2933 2266805.145 0 576625.9634 5002719.898 0 2002072.939 384557.9547 0 0 0 0 1871574.968 0 404892.1417 0 0 0 0 0 0 413680.8354 391118.5475 598177.9544 2155739.263 0 0 523137.5444 0 0 0 1565155.2 0 491062.4631 0 0 0 2061541.801 0 0 0 0 0 0 0 2638589.305 3330580.262 0 0 1856402.311 957383.052 0 2142213.239 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1281133.492 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 542.7815 65.9 4 542.7861_78.8 0 0 0 0 1276883.362 1198200.911 2723722.109 2547377.832 1632900.817 3174902.079 3071434.704 1790005.352 6072268.983 2114290.725 1912053.647 4054355.005 2195413.457 1320858.486 2695274.128 1741198.684 1874465.945 4900687.576 619637.7608 1795842.525 1432589.084 1379528.526 2294595.319 1847168.269 4136497.067 1510649.869 2771922.133 2183137.211 2340440.446 3381336.652 3113890.318 0 1743764.931 1898552.517 7066445.671 2098780.448 3033135.473 2495504.738 4533973.469 3869858.187 1689949.626 1659128.828 0 0 0 0 0 0 910578.2716 984269.8877 2087209.615 1665507.564 2091194.186 1707701.106 5713075.755 1916271.956 4778344.025 0 2539120.118 6062384.048 2046601.037 5113181.137 1633385.467 2064663.588 5958070.383 1718110.646 2052945.208 1770793.74 1039618.515 4012099.36 2200312.163 2529767.613 2427495.262 1670298.541 1836561.712 1573487.863 4704978.149 2751087.207 1538535.109 2358087.089 2112032.091 1729118.322 2012522.15 2443390.008 1734533.714 3807248.332 1569325.812 1881877.92 2011776.931 768304.6955 0 0 0 0 0 0 3428085.792 2133002.674 1895442.976 1633130.433 1597616.298 1681646.945 4150596.968 1986252.091 1879754.833 0 2271799.034 2266339.924 2248737.883 1650698.75 1757295.823 1756152.706 1753830.844 1433103.888 0 2443759.382 3921977.815 2202976.22 3075837.722 1858616.554 2135145.576 1909378.231 4948777.692 1972265.16 2384942.036 5385801.896 4525554.659 0 2031763.807 2605699.303 1720952.704 1704267.359 2556470.213 3463751.962 2155391.5 1850722.983 1860232.366 1011216.395 0 0 0 0 0 0 2198607.436 2699714.129 1598358.42 1434280.623 1662476.494 1249961.248 1533361.949 3086002.854 0 0 0 1203046.328 2183242.72 2129252.586 0 0 0 2525777.213 2714750.644 5437801.977 5306716.201 2124674.237 1244086.29 6025393.26 938143.6372 1175639.66 4238095.027 4787496.65 1975456.304 4700496.816 2929638.454 1226514.314 2716803.789 1483207.933 5866779.901 1490486.383 2905042.411 1228395.802 1311810.391 0 0 0 0 - - - - - 542.7861 78.8 4 542.882_26.5 1504905.852 0 0 0 0 0 6991870.7 8853858.572 10854333.72 11518326.24 10314569.39 12354522.8 16847633.43 12852191.28 9435164.928 11063275.85 10412116.44 10351476 15077975.28 11248712.94 10326540.9 9987581.565 0 15302746.7 1431925.27 1063591.437 9557274.652 22214250.97 7079335.931 13630088.22 18130259.04 8714639.882 0 12572227.87 11951739.03 11541988.98 11231573.26 7099250.312 7650124.541 12067294.69 11105031.45 8941260.901 8918367.028 10067825.1 1063432.574 1855963.957 1067263.579 0 0 0 0 0 0 0 18269652.88 8582192.003 0 9586388.11 13123278.15 9335629.642 9252903.681 7686744.361 10533889.31 4785128.719 7595081.152 15819832.69 7980166.317 8472401.04 12878685.33 4963881.265 25323388.41 11432886.39 0 0 8390347.903 12962422.9 11926352.72 5623350.229 8917826.997 4488282.299 12293062.57 7041355.279 15811031.82 10228213.03 11198398.75 8017541.771 8755034.533 8169703.049 9533102.464 7941739.337 8118962.825 7868514.636 0 0 0 0 0 0 0 0 0 0 10059509.34 11231279.06 7697739.268 6365067.001 10959462.57 18141889.56 22762376.34 12882454.79 8693063.505 6725744.698 9168872.927 11900811.72 14206153.21 9093440.48 9593629.561 14978041.67 13421565.93 9760527.646 0 0 10099793.81 9758429.482 12308569.55 6218364.248 6935934.654 7437320.66 11758880.3 10196163.89 8090437.157 10205104.64 15396377.98 18299148.96 7891223.921 6030428.873 8329516.244 8553568.851 11537896.56 12556820.7 0 0 0 0 0 0 0 0 0 0 10775906.87 7765522.715 6858155.986 7261599.855 11049734.37 6632130.91 8128861.596 11669793.28 15356065.54 7151992.041 10039541.33 8208106.366 1594116.307 7973138.306 14811865.4 11633874.12 15134810.88 0 0 12923423.41 9929972.411 18055229.86 9697136.733 9376048.475 9765425.994 16026988.45 8562573.429 24624682.05 11195043.24 13527660.46 10929265.55 15265155.04 8823785.268 9220243.358 5155531.23 1374673.498 1278278.62 0 1320105.13 0 1342452.362 - - - - - 542.882 26.5 4 542.8957_25.9 0 0 0 0 0 0 0 0 0 0 0 0 1839204.944 2417276.253 2914375.647 0 1748892.695 0 4172543.296 0 39163.79838 568420.7895 0 0 0 0 403142.1237 0 0 0 1548138.823 0 0 0 2316790.484 0 315299.399 0 0 0 437720.1251 0 1616129.903 0 0 0 0 0 0 0 0 0 0 0 4890741.894 0 0 958935.8437 1452866.42 0 1036889.737 718297.9027 1236119.405 0 0 0 0 0 0 0 0 0 0 0 2087637.017 0 0 0 1690732.245 739519.975 1569414.777 0 1774537.352 0 1419665.4 815137.0555 1406096.028 0 0 557626.6207 0 0 0 0 0 0 0 0 0 0 0 0 1531659.994 1230425.977 0 0 0 2634592.522 3835584.516 470617.7222 0 0 2397749.031 1682023.416 0 1440397.776 2394534.742 0 1605590.641 0 0 0 991184.3605 0 0 1524739.353 1262021.394 4958810.072 0 0 1126979.984 0 3194978.663 1998893.219 0 0 0 1213714.397 0 2200806.381 0 0 0 0 0 0 0 0 0 0 1308795.158 0 957974.1361 0 0 0 3502770.499 7261107.26 1539155.408 0 1618067.842 0 0 0 941144.1228 1116268.026 1376107.246 0 0 855804.9307 1411309.758 0 0 1394297.807 1273967.142 1117955.17 1390547.856 1850858.279 1145437.607 1821054.307 1274440.625 1418293.799 0 0 915552.6463 0 0 0 0 0 0 - - - - - 542.8957 25.9 4 542.9026_69.4 0 0 0 0 1154282.623 983650.0726 995113.2131 1079901.498 0 813415.9185 1037902.7 625442.5781 673219.0451 1131267.505 260834.4816 488242.9913 502103.5336 566981.7522 843683.9946 338812.1673 452002.6278 675261.4007 565349.6994 828825.4761 909098.2933 1333481.772 943344.2309 0 1014291.512 0 574765.5998 521595.0549 566750.9568 576444.0558 537155.1179 0 1194471.694 498034.6973 553771.7718 1234776.162 827994.796 1182048.585 660647.568 770292.603 1172606.43 829697.0643 0 0 0 588037.1737 226976.2128 170061.9626 1197379.301 1164742.168 345090.3214 490151.1734 584254.6341 667571.6363 459171.4145 481322.4254 581850.5354 737215.7092 680676.3497 970989.4972 0 0 0 926901.4971 0 489884.7046 1063796.833 0 931291.0586 1150309.109 1506594.563 1229366.373 1200033.171 712196.337 675270.5378 580131.7765 673694.0681 879222.1657 588932.0667 1923690.639 721684.7893 414769.2022 695263.6926 676208.7055 1451748.092 928152.7009 1045519.38 1018965.637 1174192.52 1413942.922 258199.8624 208417.9442 0 0 197548.1111 0 793824.1445 952963.7508 688585.0865 381439.1502 551688.8853 650966.5094 0 1297456.739 463784.0973 0 547965.2396 726739.366 747546.5157 704452.2375 483886.1628 563844.3318 400215.5544 1500658.415 1145121.802 295302.7679 902647.4113 900906.5623 727300.4205 532687.8021 408763.6445 647975.3209 1149814.157 1072783.98 1665618.916 740204.6745 794373.4415 1714655.522 1023860.54 553015.8326 394445.1803 997931.885 729300.4862 740322.0661 602942.5203 568875.4514 1163412.106 953935.9514 1132133.775 0 0 0 0 0 771255.8252 781839.6886 1618670.541 367310.0811 464230.3731 625383.1083 0 555326.1169 0 0 679468.5026 589950.1743 632124.5426 804066.8102 643636.4379 1321839.906 2124575.735 579781.099 552085.8338 762796.5897 820541.5667 836683.0066 830335.9262 0 772396.6915 449022.9362 1003125.02 528956.422 1354963.508 0 695680.5334 701412.1989 632200.4411 621304.7568 0 1071826.055 783511.3138 721003.5717 774197.2911 0 390735.6563 0 2126053.367 - - - - - 542.9026 69.4 4 542.9273_66.1 2156482.787 5898385.555 5116263.118 4203657.307 2463053.732 4038182.578 799672.6993 4484131.076 2718732.853 4150709.537 5784633.414 5623749.358 6381359.805 4583262.056 6599387.386 8141513.167 10060018.03 5274901.62 7132098.274 7050850.038 5678853.142 4631895.629 4213027.092 4837631.967 4158498.98 4959796.667 3176455.393 8194384.092 5877597.556 1824681.849 3183076.119 4040383.361 7693400.971 5780773.44 3184608.014 4366524.641 6428814.136 2897723.006 0 4125863.102 1424036.013 3423475.382 5633165.585 4169460.967 7113207.353 3816965.247 2104147.607 4491199.009 5944759.709 12964150.07 2490603.734 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2254711.142 4496730.445 4383054.621 3722552.273 2574186.167 2609070.615 3970614.314 2439847.586 1866403.027 8321770.934 9737184.557 3182809.576 1686925.635 2051059.502 2511706.395 5061234.482 1418434.604 1958020.043 2368372.741 4075754.192 3636590.685 4376740.653 4402621.375 9637806.949 4419122.126 4215087.951 5563592.278 5067566.751 5059788.796 2780666.416 5915932.941 7339744.284 1813277.295 1833071.27 3432169.36 9417227.917 3923499.43 5100578.381 9693379.777 8330425.123 2422974.591 4840897.541 4636698.052 2844930.676 7313090.405 2877955.701 2990769.205 4325656.966 3147734.454 2115407.073 3746376.907 1888741.131 2959652.159 1393479.775 9657100.08 2898893.157 - - - - - 542.9273 66.1 4 542.9279_10.8 0 0 0 0 0 0 374530.6678 0 389850.6858 282907.8439 111372.1232 238597.8415 165779.0983 416573.6918 147966.4712 259626.2138 373025.9551 334792.7356 191779.4764 139818.3581 272759.5453 134538.9052 276776.1779 480699.5558 146420.5962 164068.5739 441507.9141 139543.9424 226166.8109 0 428269.8981 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237185.2217 233649.3008 282227.7551 264878.4919 185146.0513 206074.7638 200881.9659 374058.6951 286578.8621 188866.8598 293396.645 192123.2944 293691.2153 254272.4531 258469.7026 284941.8098 286076.7781 145880.7156 246503.8352 253559.8387 301668.8553 237895.8967 141106.3929 235758.0534 164250.0928 137600.2091 0 388153.2449 391880.2977 397941.2649 415678.2238 0 328583.1181 368597.9464 379982.0754 155545.5424 284098.9871 0 0 0 272828.4425 564706.0137 462457.2554 524368.2104 316955.5232 369429.5824 0 309330.547 472741.0964 444325.22 573309.298 293105.7433 0 286020.0465 0 572659.8911 630199.8185 0 0 795796.1286 0 765807.8478 512033.4285 152692.1024 625105.3072 695679.7957 548886.1634 0 195148.5034 375540.428 0 684645.3094 - - - - - 542.9279 10.8 4 542.9485_75.3 0 624643.5336 1825714.39 631810.0235 435914.6081 0 0 0 0 0 0 0 0 0 0 0 202877.3586 0 0 0 116327.7467 252656.7265 0 0 474900.6754 378385.8134 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 590871.7888 0 1653396.334 773375.4855 711744.5763 2402456.438 992740.0249 1830502.203 879583.84 1410300.474 0 0 0 0 0 0 0 0 0 0 502220.6831 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202311.7091 858109.2425 1642794.673 811158.3201 1329294.337 1005479.098 699344.0372 0 0 0 0 0 0 0 0 0 0 0 0 540161.0775 0 0 0 0 0 0 0 0 0 0 0 0 266689.8566 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1372625.494 1166224.473 1478269.812 1144525.046 1278431.489 770320.2464 0 0 315453.9043 0 0 0 0 0 0 0 0 0 336774.658 0 0 0 0 0 0 0 0 336962.3905 0 0 0 0 0 536109.3886 0 0 528787.295 0 0 0 0 0 282049.048 155488.9956 215303.8356 919325.3501 1757073.965 2233717.457 968454.992 - - - - - 542.9485 75.3 4 542.9903_69.1 0 0 0 0 0 1988497.352 0 451264.4866 523901.6084 913536.3161 1489378.814 682301.8514 0 0 0 0 453798.3788 0 820996.6704 1209520.334 1588672.868 0 390283.5723 904382.9938 1538514.119 0 306831.0069 1347524.87 0 0 0 857157.3238 0 0 332651.0775 3235122.969 995411.4328 1586794.999 172163.3982 0 154506.0554 0 0 0 0 613479.7703 0 543737.8903 0 0 2378619.562 0 0 0 0 657146.4297 1285074.877 602122.2707 505986.1262 2559516.018 0 215225.32 155144.0624 1707225.249 0 330066.3461 247011.5049 1035916.888 1367216.163 1629692.703 351337.2239 0 0 0 706682.7243 824598.4221 0 644571.5399 439667.3111 675188.0728 567599.442 31179.29851 662962.2691 218606.1018 624335.3543 1429124.028 1830975.133 0 455604.6362 335224.4761 1027444.325 365679.6604 679885.2786 344964.7065 0 0 0 0 0 0 0 582789.9055 496169.857 550643.5004 351648.3004 168894.6036 203215.5707 35514.52986 0 1674034.542 0 1544052.166 0 863125.6563 1371020.845 811901.0515 0 0 0 769858.2195 0 0 768171.5234 540374.2295 0 1918659.298 765607.6238 38065.40815 0 0 839203.7394 0 878450.8921 0 624443.8338 357510.0685 1276410.041 48903.71106 0 1172830.58 325922.7124 0 261956.0864 0 0 0 0 0 388558.0041 372425.4732 996013.8117 516648.6482 556398.2353 669077.0886 1226853.744 476095.7315 0 0 0 1206054.147 0 2778417.616 0 0 0 0 0 589630.053 279594.5774 974670.2636 647940.3425 0 483735.1392 1328269.115 1174765.041 632211.9956 1399585.369 0 1133591.499 670099.4881 998554.5851 635222.0169 0 1091053.152 0 0 0 803509.1508 0 0 716331.3554 - - - - - 542.9903 69.1 4 542.9951_75.8 0 0 0 0 2338872.663 2392853.01 0 994508.1752 0 841893.3415 0 0 0 0 0 0 1650737.93 0 489420.5578 0 968556.3121 1012188.688 0 380431.3003 1938433.505 1347540.685 738480.7235 745506.4868 1081113.245 964144.9102 770009.4527 542989.4109 833975.0076 0 418711.766 0 0 288802.6309 446027.7571 0 463759.3808 640083.3184 939779.6377 849591.4793 898725.2449 989545.9997 0 598985.4077 0 0 0 0 3091061.908 1338229.938 643439.78 416326.5887 383217.7124 859361.1127 629927.9182 864748.86 0 689907.3225 547068.7342 2757077.746 1039017.373 731277.0952 483700.7866 499809.3158 837816.6889 793545.3164 584833.6659 483581.148 2594942.699 1913107.61 760868.3062 991866.2854 705623.7436 875034.4931 649359.7001 877503.1326 780553.5905 936703.4273 790793.6296 650410.185 737311.9121 695187.1033 350564.0463 693281.6404 772268.0733 1103640.066 402014.2793 828181.0433 1821279.182 732803.5811 0 0 0 0 0 0 1613975.262 1145346.085 1064844.395 300020.1067 1519654.678 537555.4755 162418.4404 920694.055 0 0 286781.9698 931672.6051 1681803.93 1045301.794 0 631832.6066 502843.8769 0 606894.59 864358.428 2991864.34 1735018.286 1083323.035 920468.0963 248775.5026 436981.7015 951046.3892 868295.1061 1172239.296 0 1316185.622 548046.0417 862631.7995 621019.1801 1027013.48 413522.4107 756090.1092 1238839.531 2512954.912 678568.466 1790652.354 675332.477 0 0 0 0 0 0 709282.7753 140088.9444 950089.158 434090.1144 489538.8966 1439510.147 592923.4283 1179391.794 0 0 0 357323.5909 812755.9282 1674688.344 0 670721.1024 0 1132613.857 0 278543.221 1769841.523 1328694.828 258229.8526 0 728615.5731 1857710.129 520542.2699 2748719.842 798428.631 0 3579335.204 590287.7463 749388.4113 965643.9748 0 1073684.623 1327912.752 801652.7829 716445.1488 0 0 0 1536989.578 - - - - - 542.9951 75.8 4 543.0223_60.6 0 4280095.495 3009918.249 4674329.675 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1003082.021 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3919939.541 3061170.155 3338491.162 4498095.386 6255815.603 6389423.731 0 750465.3641 0 0 0 0 0 0 1338989.332 0 0 0 0 0 0 0 0 0 0 0 0 2087793.424 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6330392.791 6321185.077 4537361.559 5985137.694 5461476.615 4339877.458 1205920.108 99372.86434 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 845638.0429 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5935191.897 4137693.684 6188092.845 8149704.728 3894561.045 3520174.525 1134855.116 1556519.224 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1579377.752 1004573.696 787415.5063 1419430.182 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2879474.043 3148430.089 5753977.315 0 C10911 Bromacil 2M+Na Unique NA 543.0223 60.6 4 543.0521_24.8 0 0 0 0 0 0 0 386540.2143 357159.7053 326577.4823 0 0 739317.557 714150.2903 652969.3363 399349.8498 0 336494.6268 841279.4125 365578.4412 309284.0757 366756.5724 0 440408.4674 0 0 396306.7655 459614.3298 0 3113331.68 712029.5194 0 181703.0614 396887.1279 598686.3622 6895646.57 0 0 412778.1418 0 363714.3864 316560.5039 238780.2648 0 0 0 0 0 0 0 0 0 0 0 1657142.727 575228.8104 0 969448.1393 1129124.656 0 0 0 1130480.646 0 779354.5642 186243.178 791403.9456 0 0 0 669084.7605 0 0 0 3653398.588 0 0 0 0 0 1073369.708 918591.2701 580254.8589 130300.3804 2894342.611 1084877.273 468503.9934 0 1051831.294 0 1694515.994 0 0 0 0 0 0 0 0 0 0 0 844934.965 654721.6703 318270.7106 2185598.36 889287.2196 676803.6414 1572865.728 0 641562.0462 249979.2828 0 332291.6813 1812057.407 0 443088.4333 611985.9689 908357.6571 584135.764 0 0 0 785762.2672 799897.9373 147781.5671 0 0 933262.8492 267568.1651 395131.0936 0 338066.0292 686964.6937 171310.121 0 0 5018180.978 827785.3156 1038310.932 0 0 0 0 0 0 0 0 0 0 779366.9087 115860.8487 579874.109 500773.5503 579380.5017 0 5766405.954 6704994.112 424554.6635 653158.9081 801559.7654 655695.5341 0 0 320022.5498 542118.5472 230083.898 0 0 387284.9215 371503.5675 773522.8447 262198.1701 434051.6606 422968.4112 0 634579.4481 637838.2143 800546.942 473805.4631 343367.5061 291608.3851 276373.0542 205429.1454 0 0 0 0 0 0 0 C00085;C00092;C00103;C00275;C00446;C00636;C00663;C00668;C01002;C01094;C01097;C01113;C01171;C01172;C01177;C02888;C02962;C02965;C03251;C03267;C03384;C03546;C03606;C03654;C03735;C03811;C04006;C05001;C05345;C06019;C06155;C06312;C10056;C10086;C10088;C14847;C14848;C15924;C15926;C18096;C18984 D-Fructose 6-phosphate;D-Fructose 6-phosphoric acid;Neuberg ester;D-Glucose 6-phosphate;Glucose 6-phosphate;Robison ester;D-Glucose 1-phosphate;alpha-D-Glucose 1-phosphate;Cori ester;D-Glucose alpha-1-phosphate;D-Mannose 6-phosphate;alpha-D-Galactose 1-phosphate;alpha-D-Galactopyranose 1-phosphate;D-Mannose 1-phosphate;alpha-D-Mannose 1-phosphate;beta-D-Glucose 1-phosphate;alpha-D-Glucose 6-phosphate;Hexose 1-phosphate;D-Fructose 1-phosphate;D-Tagatose 6-phosphate;D-Galactose 6-phosphate;6-Phospho-D-galactose;alpha-D-Hexose 1-phosphate;beta-D-Glucose 6-phosphate;Inositol 1-phosphate;myo-Inositol 1-phosphate;1D-myo-Inositol 1-phosphate;D-myo-Inositol 1-phosphate;1D-myo-Inositol 1-monophosphate;Sorbose 1-phosphate;L-Sorbose 1P;L-xylo-Hexulose 1-phosphate;L-Sorbose 1-phosphate;D-Allose 6-phosphate;D-Hexose 6-phosphate;Aldohexose 6-phosphate;beta-D-Fructose 2-phosphate;beta-D-Fructofuranose 2-phosphate;D-Galactose 1-phosphate;myo-Inositol 4-phosphate;D-myo-Inositol 4-phosphate;1D-myo-Inositol 4-phosphate;1D-myo-Inositol 4-monophosphate;Inositol 4-phosphate;D-Hamamelose 2(1)-phosphate;(3S4R)-Ketose 1-phosphate;alpha-D-Hexose 6-phosphate;alpha-D-Glucose 3-phosphate;1D-myo-Inositol 3-phosphate;D-myo-Inositol 3-phosphate;myo-Inositol 3-phosphate;Inositol 3-phosphate;1D-myo-Inositol 3-monophosphate;D-myo-Inositol 3-monophosphate;myo-Inositol 3-monophosphate;Inositol 3-monophosphate;1L-myo-Inositol 1-phosphate;L-myo-Inositol 1-phosphate;Fructose 1-phosphate(pyranose);beta-D-Fructose 6-phosphate;D-arabino-Hex-3-ulose 6-phosphate;D-arabino-3-Hexulose 6-phosphate;D-arabino-6-Phospho-hex-3-ulose;myo-Inositol 5-phosphate;1D-myo-Inositol 5-phosphate;L-Tagatose 6-phosphate;Demethylbellidifolin;1358-Tetrahydroxyxanthone;Norathyriol;1367-Tetrahydroxyxanthone;Norswertianin;1268-Tetrahydroxyxanthone;34-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene;23-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene;L-Gulose 1-phosphate;beta-L-Galactose 1-phosphate;L-Galactose 1-phosphate;D-Allulose 6-phosphate;Oxydeprofos 2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;M+ACN+Na;M+ACN+Na;2M+Na;2M+Na;2M+Na;2M+Na Multiple InChIKey=GSXOAOHZAIYLCY-HSUXUTPPSA-N;InChIKey=NBSCHQHZLSJFNQ-GASJEMHNSA-N;InChIKey=HXXFSFRBOHSIMQ-GASJEMHNSA-N;InChIKey=NBSCHQHZLSJFNQ-RWOPYEJCSA-N;InChIKey=HXXFSFRBOHSIMQ-FPRJBGLDSA-N;InChIKey=HXXFSFRBOHSIMQ-QTVWNMPRSA-N;NA;NA;NA;InChIKey=RHKKZBWRNHGJEZ-ARQDHWQXSA-N;InChIKey=BGWGXPAPYGQALX-OEXCPVAWSA-N;NA;NA;InChIKey=NBSCHQHZLSJFNQ-VFUOTHLCSA-N;InChIKey=INAPMGSXUVUWAF-XCMZKKERSA-N;InChIKey=ZKLLSNQJRLJIGT-OTWZMJIISA-N;NA;NA;NA;InChIKey=PMTUDJVZIGZBIX-ZXXMMSQZSA-N;NA;InChIKey=INAPMGSXUVUWAF-CNWJWELYSA-N;NA;NA;NA;NA;InChIKey=INAPMGSXUVUWAF-PTQMNWPWSA-N;NA;InChIKey=BGWGXPAPYGQALX-ARQDHWQXSA-N;NA;NA;NA;NA;NA;NA;InChIKey=WIPMNDWTVDZAHE-ZEWWOHFMNA-N;InChIKey=BYHFLDCNLZPMDY-QUFJTKQLNA-N;NA;NA;NA;NA 543.0521 24.8 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 543.0624_29.9 0 0 0 0 0 0 0 0 0 0 0 0 0 2128931.319 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 972345.0446 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1021573.13 0 0 0 0 0 0 3376244.126 0 240515.4231 0 0 1120908.289 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131511.686 0 579249.2193 0 0 0 0 0 0 0 0 0 0 0 1488422.659 2607107.811 265750.8387 0 0 0 0 0 0 0 724614.9761 0 0 0 343619.0476 0 316354.2977 0 0 0 0 0 0 1032443.784 0 0 0 0 0 0 0 0 0 0 1047130.792 0 0 0 0 0 0 0 0 0 84256.94816 0 2839221.043 2994557.271 3339579.763 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 543.0624 29.9 4 543.1166_78.2 288116.2965 812637.3002 526241.4359 801356.307 209610.6792 231156.1733 84559.09295 149316.1617 160730.4041 270199.0355 336669.9242 249313.4555 136592.5953 246659.6967 147194.2482 601705.3466 863072.8202 70327.62405 172775.2056 118515.1763 226035.4347 798941.7059 677902.2715 221869.3125 193461.0558 201407.3669 299080.1396 205863.2988 374592.1121 0 260806.8416 635259.3801 211927.7177 309716.4718 270494.6011 0 476530.2963 398609.7664 193541.0628 237662.9333 1287414.643 425903.6804 967875.717 327868.8615 170473.4202 280614.341 960551.6189 698119.879 2095474.569 855019.2026 862041.6908 1102238.471 20720.13065 35770.98443 204865.6791 75495.9717 310659.3108 211152.3442 193378.5124 834030.6725 196322.8862 245923.0955 579190.4174 879241.3536 1256010.906 201820.7446 141963.3447 437200.8839 299736.5816 832988.3015 231494.7989 227423.1722 29527.30087 29360.24036 275010.0051 328569.9269 1325135.028 178264.673 170617.1946 296816.537 322753.0856 240750.1671 302037.0425 618705.3626 340957.8146 643607.1093 355727.2607 331441.3131 268569.7957 398150.3562 181972.9836 318186.7652 222825.4942 166170.3576 859794.2135 828316.0139 989576.4359 589091.3612 355979.9481 1223544.781 0 0 224166.2159 116235.6514 347230.9728 140678.6703 1216786.503 145943.6647 441996.97 141854.0456 964113.5991 285816.4441 223090.7397 306779.6445 374246.9136 391869.7381 192192.7826 453221.8299 465701.4119 292971.1963 0 0 1131834.291 292818.2258 1128904.959 326278.6988 284902.7836 247747.0848 654617.3619 1486193.547 378278.2583 270195.7639 411774.1122 223894.6153 695354.8595 206721.857 340150.1042 275987.8301 239787.4164 249675.3454 59433.13088 85026.55023 648482.4129 492558.6589 930620.8671 532193.1362 546779.1196 534927.2659 142897.1943 129873.0278 240066.3875 322579.0589 301616.3687 262176.9277 262979.2114 323769.8968 360968.501 0 292127.4281 357855.3171 350171.1587 490137.8418 234548.3713 2350602.667 0 274515.6617 295101.4354 187260.3013 213244.2711 315819.2605 346474.431 785252.373 849353.8444 277133.6527 407506.1816 414796.7983 637203.952 267850.1518 785482.513 324018.7995 625715.0022 0 277935.2239 272666.4666 430221.6408 197174.3715 201347.5293 422230.629 435602.2618 667366.5422 295542.0027 C11685;C15693 Clorgyline;Barbamide 2M+H;M+2ACN+H Multiple NA;NA 543.1166 78.2 4;4 543.3011_44.4 0 0 38955196.14 40301826.28 0 0 0 0 0 36323511.29 36590908.48 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50306147.04 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53153215.38 43034908.84 36205376.84 0 63110472.54 64119232.66 44522941 43543137.37 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 68848684.13 54207560.39 0 0 51304735.6 65436983.58 43581401.43 42725755.07 0 0 0 0 0 48449293.17 0 0 0 0 0 59790694.65 0 0 0 0 0 0 42857538.4 42142655.66 0 0 0 0 51795260.89 0 0 0 0 0 0 0 0 0 46613016.12 0 0 0 0 0 66122934.75 68221068.75 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 925683961 711628190.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C03154;C08675;C16771;C19104 N6-Acetylkanamycin-B;Delcorine;Oscillatoxin A;Methoprotryne M+NH4;M+ACN+Na;M+H-2H2O;2M+H Multiple NA;NA;NA;NA 543.3011 44.4 4;4;4;4 543.326_44.7 25883740.47 16564293.13 25719993.5 15810931.79 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33870711.45 29474837.97 32426622.7 17491042.8 29536423.73 34008003.14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33371281.28 28791931.66 18627676.71 13912878.39 30372975.73 25507196.88 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26171437.81 26158189.56 17132733.77 19262809.72 29212115.99 30657060 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5695801.322 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24437115.65 23794623.1 19267751.66 51724939.31 C04100;C08804 1-Linoleoylglycerophosphocholine;1-Linoleoyl-sn-glycero-3-phosphocholine;Cucurbitacin P M+Na;M+Na Multiple NA;NA 543.326 44.7 2;2 543.3978_25.6 0 0 0 0 0 0 20742221.59 29891352.32 36597299.68 28560698.6 31402720.88 36433791.81 58559572.12 42071198.56 40855221.28 33045407.67 32801610.28 34823979.33 53117912.69 35433999.74 29728827.94 31261050.54 0 47652870.29 0 0 26818689.44 66011728.3 19236251.95 0 52631303.56 25789967.15 0 30651836.05 34837067.55 0 35644386.51 24464944.79 23236661.75 36994284.57 34825906.25 27165354.84 28124312.97 28477584.2 0 0 0 0 0 0 0 0 0 0 51981723.11 23647274.45 0 26459611.3 36943616.9 30910126.57 32292181.63 29896386 42599586.84 12397299.67 31709125.77 55519085.57 34117849.09 27178607.59 41334917.32 16502577.03 74641809.92 41661474.95 0 0 27650244.97 40148142.07 41935737.72 23272952.7 32292371.87 22984981.83 38303893.77 27722218.01 52914015.38 34345660.39 43071104.02 34632946.83 31867962.48 23555394.06 29529104.01 26034445.71 27191680.98 34890878.77 0 0 0 0 0 0 0 0 0 0 33249033.38 44398141.58 21227544.85 18219051.91 42990604.57 60753156.11 79459091.44 37846667.07 28489259.5 20803828.48 30479888.67 35155584.9 45165781.93 30226557.9 26037148.29 45708549.97 37389885.58 33601490.52 0 0 32035812.85 33521062.06 34773225.84 30619825.47 27472772.21 30158508.33 38002450.88 29139555.82 27740181.43 29982285.31 52392599.64 52765063.18 26001101.69 24640904.46 27740982.08 29017751.2 35643206.59 40695925.24 0 0 0 0 0 0 0 0 0 0 37148659.36 29216237.46 24409864.14 26068167.16 32346668.55 22872378.16 0 0 37749254.29 26005818.34 33217911.11 30279238.29 0 25750166.03 44968397.13 37994071.33 45953556.87 0 0 37237840.23 31524769.98 57998491.12 32271105.41 37198650.02 34102765.41 44498182.71 32481631.46 71724427.97 26019984.5 44282842.42 39382315.7 48790381.88 31781332.54 27667768.3 18666223.93 0 0 0 0 0 6613896.78 C06947;C08396;C16280 Dextromethorphan;Anacyclin;(2E4E)-N-(2-Methylpropyl)-24-tetradecadiene-810-diynamide;Okenone 2M+H;2M+H;M+H-2H2O Multiple InChIKey=MKXZASYAUGDDCJ-NJAFHUGGSA-N;NA;NA 543.3978 25.6 4;4;4 543.4279_26.4 0 0 0 0 1128150.631 992302.4326 0 0 0 0 0 0 2056957.022 0 0 0 0 2324654.756 0 0 0 0 1900915.069 0 1025791.374 1241967.936 0 0 0 0 0 0 434872.7329 0 0 0 0 0 0 2552349.667 0 0 0 0 674617.0169 925226.8305 0 0 0 0 0 0 1314567.326 1224179.587 0 0 1068071.194 0 0 0 0 0 0 0 1709123.477 0 0 0 1705308.924 1259661.229 0 1823229.175 1359395.297 1468981.973 0 0 0 0 0 0 0 0 0 0 0 0 1206380.611 0 0 0 0 0 1320232.479 1072007.482 0 0 0 0 0 0 1006759.271 805277.3024 0 0 0 0 0 3548855.754 0 0 0 0 0 3187276.777 0 0 0 0 0 0 1113099.313 966689.5378 0 0 0 0 0 0 1609322.861 0 0 0 0 0 0 0 1397592.112 0 0 0 1603688.178 1176838.161 0 0 0 0 0 0 795789.0493 1268250.027 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1546063.552 829351.7755 1197162.805 881300.0419 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1311226.422 1240572.356 0 0 0 0 - - - - - 543.4279 26.4 4 543.7191_25.3 0 0 0 2176282.92 0 0 1586883.016 2584759.354 3358599.189 2313870.539 2168564.315 3050035.946 4450670.48 3740705.058 2361990.818 2542110.802 2294206.683 2756111.275 3378070.79 2300995.113 2820117.357 2958840.062 0 4061233.612 0 0 3592112.729 4933327.026 1823622.616 14035836.58 2956321.091 2277216.894 0 2208862.457 2801752.972 14507177.55 2977954.887 2235190.881 2156272.655 2446058.73 3033925.575 2936345.427 2587673.067 2335083.744 0 0 0 0 0 0 0 0 0 0 7217742.007 2075546.905 0 1925102.03 4451477.333 2273882.204 3680070.068 3310227.43 5622165.04 1018794.712 2015808.939 6432478.577 3965886.028 2163030.603 3605706.951 1064530.383 8678617.43 4218572.597 0 0 3105961.907 3245571.144 4183190.147 1897780.645 2415678.457 758833.9031 3238862.826 1576096.399 9848919.506 2727934.468 5337829.358 2100457.335 3532128.002 2360799.221 3370495.259 1219552.734 903220.2638 5071199.325 0 0 0 0 0 0 0 0 0 0 2110449.688 4041894.842 1838179.253 731353.1613 4459986.44 7301118.724 11639848.69 4613128.952 1893974.382 1836965.205 3822395.963 4160522.078 5470155.722 2790300.916 3536727.867 6863275.466 3117955.722 1731229.474 0 0 1560615.742 4072812.941 4771625.302 3522190.898 1600391.282 3201385.311 5617861.757 2551041.87 2888096.731 3612638.02 5749567.647 5154858.313 1662695.356 1585097.204 2535159.301 2379178.848 2474437.802 3938618.802 0 0 0 0 0 0 0 712872.2301 0 0 3289261.852 2292101.046 3986130.167 2083376.805 3313507.501 2032841.832 14364756.77 13516552.23 3745513.218 2205433.667 3197628.111 2850246.098 0 1319156.394 3207629.81 2892042.734 3473586.936 0 0 3397454.702 2815493.637 4560675.014 3004079.783 3771538.954 2891185.784 3464471.681 2942070.04 5958787.432 2030590.539 3389322.036 2705355.116 4074791.522 2282728.474 2167372.311 1309329.337 0 0 0 0 0 0 - - - - - 543.7191 25.3 4 543.8199_100.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338122.207 0 0 0 301289.9366 0 0 0 0 204737.6754 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208709.6093 375325.0745 637505.6402 484287.7477 0 0 0 528513.4595 395924.5819 0 0 272726.8801 0 560621.4014 386910.387 141472.8508 0 545748.0592 479446.012 285537.2149 240306.9267 0 0 550133.8188 501773.0946 519476.2408 0 421825.9032 0 265666.9252 235966.2883 484758.9407 0 0 506364.7448 549966.9628 0 0 0 0 0 0 0 0 0 0 0 266841.3675 228477.3459 108802.7909 509049.245 0 504779.49 473824.2261 613766.2692 515599.514 0 0 0 0 434838.4134 534873.1991 454888.4176 660360.9493 0 0 0 242343.1653 215567.3107 0 0 0 0 0 314970.0852 0 0 313229.1927 296101.1162 0 583641.4909 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360357.473 309933.4758 418486.0984 0 0 397994.6156 358372.1532 300540.5441 0 0 0 0 0 0 0 0 0 0 0 314151.3485 423694.8273 0 0 0 560468.0918 0 0 0 0 0 0 0 0 0 476810.49 0 0 0 0 0 0 0 0 - - - - - 543.8199 100.1 4 543.8648_65 451991.4947 318714.0573 175583.5754 109061.0063 0 426434.4856 0 0 0 0 0 0 654820.752 0 0 0 0 0 0 0 0 0 280957.4922 0 238559.1396 0 0 0 0 13161153 0 0 0 4009423.153 0 5515657.834 0 0 0 0 0 0 0 0 163851.0179 339702.1123 1061304.913 154699.1911 241380.9288 0 0 0 0 337740.7057 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 453835.23 189422.491 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271097.1966 5318604.214 0 0 2777065.521 0 6289351.045 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7935730.866 0 1489077.774 0 2245965.675 575420.7969 0 0 0 0 0 0 0 0 0 9871793.728 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2255904.55 0 2882122.959 0 - - - - - 543.8648 65 4 543.8844_27.1 0 0 0 0 0 0 0 0 2304388.315 0 1922072.517 0 1556706.419 0 0 0 1420112.612 1497108.349 1932338.688 0 2810663.771 0 0 2831206.701 0 0 0 2397339.724 0 0 0 1958619.388 0 1539946.37 1335977.75 0 0 965192.7684 1108349.432 3296580.809 0 0 1651790.379 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2343390.51 0 2028791.314 0 0 0 0 0 0 3898459.236 0 3750069.232 0 0 0 0 0 0 0 5396228.837 0 2687741.409 0 1901150.499 0 5099881.096 3107039.253 3056508.97 0 0 0 0 2832665.151 1155152.291 0 0 0 0 0 0 0 0 0 0 0 1615672.847 0 0 1003207.304 2385585.58 0 5946162.771 0 0 991000.0007 5513665.985 4765490.339 0 0 0 4241963.972 1868942.885 0 0 0 0 0 0 0 0 1893019.142 2546950.898 0 1842478.917 0 4574713.355 4303286.369 0 0 0 0 3235143.62 2379785.478 0 0 0 0 0 0 0 0 0 0 0 0 0 1965954.199 1793253.494 0 0 14254380.02 1696790.617 0 2102524.926 2077403.474 0 1339693.474 0 1451670.225 2613403.979 0 0 2399403.739 1039370.821 0 0 1955513.836 1919654.515 0 2009348.654 2856304.372 0 0 2738487.298 0 0 1436555.938 0 0 0 3227781.04 0 0 0 - - - - - 543.8844 27.1 4 543.9005_26.6 0 0 0 0 0 0 4661564.301 9472552.553 11428994.8 7543271.778 9441258.001 11804187.26 18749946.82 12704679.74 11601622.8 9647796.164 9909965.308 9513609.601 16141172.22 11305405.25 8864351.681 9095957.451 0 12522725.56 0 0 7647944.425 19855609.73 5363009.508 0 15275066.18 6695715.673 0 8282362.028 9190315.544 0 10078574.59 6176841.46 6366746.728 11772742.98 11529989.06 7591066.493 7778668.002 8529613.237 0 0 0 0 0 0 0 0 0 0 16574387.56 7629919.755 0 7808389.024 11818271.13 9630326.384 10190294.76 9181391.327 11454737.95 4555495.517 7717494.84 16021886.31 9914773.622 7044931.587 11818452.11 4908591.854 21589447.52 11759507.23 0 0 8663539.573 12915625.03 12587146.85 7069983.318 10375543.53 6163358.406 12444233.43 8151078.029 16671936.88 10639738.4 14689260.51 10714513.73 10619411.03 6316937.568 8438936.309 7527538.164 7514439.839 10626991.87 0 0 0 6598260.719 8743691.079 0 0 0 0 0 8935175.39 11688736.8 6294129.594 4832433.389 12040904.15 17830905.78 21555956.43 11676033.38 9124318.473 6487311.151 13400784.89 14549688 16160482.58 7959339.265 9285520.489 15577071.46 11250541.8 9975901.097 0 0 8576368.992 9227904.437 9555321.768 8005868.965 10014471.63 8746295.153 11120216.8 10659458.55 7960846.292 8489753.048 14611532.22 14991093.57 7150822.225 7330805.979 8030580.555 8118173.494 10553727.04 11065352.88 0 0 0 0 0 7476181.161 0 0 0 0 15484637.69 11989435.4 8199979.395 10227038.61 12724305.92 7589682.624 0 0 15073873.61 7522104.329 11387439.32 9040333.456 0 8210991.752 13773075.77 13488153.73 17208432.27 0 0 12977540.94 8689583.016 14856724 9079815.445 10121119.28 9516419.489 12082521.57 8828789.023 19538130.3 9647175.767 11509660.01 10746396.31 13344803.77 7995418.401 7221122.807 5764208.415 0 0 4501669.013 0 3070651.495 0 - - - - - 543.9005 26.6 4 544.0561_25.1 0 0 0 0 0 0 632054.8303 1742419.132 2861510.066 1808132.606 1452204.031 1945706.635 2573871.852 2801708.856 2266781.204 1915175.604 1623574.061 1607818.553 2607003.366 1510020.152 1942203.423 2983374.255 0 2990408.841 0 0 1575132.314 3683831.601 689290.5705 0 2550919.632 875948.7596 0 1308684.248 2635338.467 0 2473586.38 1123380.533 1682603.841 2331368.932 2500368.727 2447683.927 981967.6242 1627559.083 0 0 0 0 0 0 0 0 0 0 2591666.074 1317682.667 0 2041054.178 2323380.298 1689196.863 1730786.099 1953197.982 3522527.715 1568751.482 1877613.334 2868730.853 2577646.46 1314315.297 2696017.88 1439393.553 3266346.055 2453884.935 0 0 2256438.713 1574001.064 2787169.69 883304.6465 2142404.97 1005253.524 1967748.195 2028943.684 2696800.025 1741383.33 2351628.417 2856115.273 2551423.068 1020359.85 1448919.619 1393192.37 1167589.717 2390287.599 0 0 0 0 0 0 0 0 0 0 1681837.946 2186025.952 990831.5458 1247363.658 2287382.59 2495345.021 4934929.8 1595538.301 899607.3909 1012196.275 1651923.917 2010335.85 2038129.027 1761749.474 2023749.446 3597096.147 2479874.765 2086735.064 0 0 2316751.565 2169087.261 2386910.643 2502469.911 1461287.877 2192182.584 1996028.128 1408548.638 2111115.622 1733541.612 3385308.685 1972633.153 2083362.209 1884750.042 1393681.376 1663757.455 2120409.649 2118422.86 0 0 0 0 0 0 0 0 0 0 2358579.336 1486234.054 1930258.438 1202998.956 1949575.364 1270504.623 845267.3392 0 2252418.699 1390034.217 2841591.928 2647400.905 0 1215664.169 2483672.729 2405846.626 1489357.111 0 0 1612993.325 1224752.276 2993608.02 2612733.608 2332223.731 2581053.34 3725065.739 2006054.056 3351348.333 1889306.517 3118950.487 2783955.443 2691986.142 1474074.755 1616059.549 890536.1339 0 0 0 0 92335.80953 0 - - - - - 544.0561 25.1 4 544.0749_78.5 1452170.421 967566.7345 570891.657 1053120.115 810726.5543 1219596.373 352561.0181 382391.2496 0 0 1767660.382 0 0 0 729914.2192 505467.987 0 0 0 0 0 1317135.959 183453.2059 0 763912.5058 1076928.401 0 0 339650.8843 0 0 0 0 331520.896 400248.5503 0 0 243484.8814 0 0 964190.4626 459673.9282 945218.1969 0 933664.268 778652.8765 726435.7311 866567.9695 1411341.873 1384987.14 501545.6096 757303.5514 243494.8771 351134.7507 0 503302.115 342925.9487 0 0 0 0 0 0 314526.5629 0 0 0 0 451272.9594 0 0 544603.4573 341422.03 318383.3868 0 0 0 564475.0121 883932.7722 346695.7647 1000451.936 857290.6827 1635734.48 0 0 0 1409068.032 0 566594.8415 0 554087.0572 0 1186825.806 782705.1188 1046318.558 817733.4537 1398526.1 1227715.565 856417.1438 649557.1189 194341.8143 224295.4088 0 0 1544352.665 820049.4594 0 929309.0757 1440096.319 0 0 0 1322909.502 556015.349 0 760534.4287 514663.6523 0 0 0 177467.0007 94858.14531 0 115749.5807 0 862111.9432 0 0 0 550403.083 1029014.584 0 0 704737.3993 0 721327.598 346895.9119 1065358.509 1018186.962 0 763479.1177 618150.4376 800734.1604 971298.0298 1275049.677 1049900.806 940939.8304 934535.9622 243499.7159 305286.5306 704888.0538 235987.1855 0 0 0 984713.363 477173.7711 0 0 0 807702.5775 0 1017138.352 0 0 0 444785.7273 280400.0537 286981.1396 361730.6811 0 0 0 0 0 946025.6791 0 0 1650805.462 0 711495.8725 0 0 368280.829 482278.0925 871514.3303 563979.9761 891052.4359 873917.8834 1071844.567 1917175.889 C11435 4-(Cytidine 5-diphospho)-2-C-methyl-D-erythritol M+Na Unique NA 544.0749 78.5 4 544.2377_93.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192777.7948 0 0 0 0 0 0 0 0 518870.9131 0 0 0 0 0 0 0 0 367019.3173 0 0 1337360.055 0 0 0 0 0 0 285057.9682 251458.6016 0 0 0 0 0 0 0 0 393081.3268 0 0 0 0 0 0 0 0 0 185432.9219 182758.559 0 0 267625.4643 0 0 0 0 0 0 0 0 0 0 0 0 197904.7802 0 0 266931.6271 243435.5129 0 0 0 0 0 0 64731.18525 60214.93248 0 0 0 0 0 0 0 0 0 256102.9062 570245.5376 207739.2356 0 0 0 865841.4019 566403.9548 0 82236.26042 54204.39042 0 0 0 101208.1563 1275941.41 103916.1331 0 0 416356.9821 0 0 0 261106.8314 435977.981 0 77991.73504 84898.17454 221931.6032 152616.1878 295647.4808 0 0 0 0 0 0 77887.74792 490473.928 233522.1807 0 0 0 227351.2373 300771.1383 0 0 0 0 304818.8172 409039.717 0 0 0 254807.6001 233807.7329 529587.0406 49922.9515 384282.4352 343271.2958 304514.4167 50436.09729 186341.9828 395287.0329 406139.9014 385791.2441 597339.2486 359742.8516 339708.9614 271863.4541 705367.5112 717221.2261 217038.3734 307571.6158 338295.3366 587531.5199 0 0 0 0 C18822 Landomycin A M+2H Unique NA 544.2377 93.8 4 544.3401_39.9 347349208.5 391630272.2 482859537 486218923.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 484157749.7 482711899.2 407361482.9 366065404 527576559.4 510515812.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 509737896.3 477236338.2 350854977 348801754.9 497292338.5 487566668.2 0 24114114.75 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 460881852.4 472319307.1 339018310.5 308282806 443589408.2 460094174.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 477188320.4 485011671 337255161.3 485954940.1 C09082;C09948 Borreverine;Kolanone M+ACN+Na;M+ACN+H Multiple NA;NA 544.3401 39.9 4;4 544.3711_28 0 0 0 0 0 0 0 0 0 0 3513737.464 3128332.63 1982191.725 0 0 0 0 0 0 0 0 0 0 4452949.531 0 0 2316790.201 4413332.884 1874320.598 17782639.35 2071661.13 2124964.395 0 0 2008424.409 19090246.51 0 1751432.013 1997641.87 0 3547494.138 2742583.139 1571955.509 0 0 0 0 0 0 0 0 0 0 0 2151315.985 0 0 3409343.763 0 0 1464026.833 1378601.875 5597947.213 0 516247.9498 12296588.7 2263181.584 2100363.224 3888497.391 2955682.741 6901352.67 7368522.107 0 0 5554097.705 0 6417364.148 0 4238767.694 2833089.253 0 0 9535059.387 0 0 0 4954323.838 2500401.901 4846426.659 2052119.952 0 0 0 0 0 0 0 0 0 0 0 0 6225004.199 0 0 1314695.141 4788913.244 7021424.571 15561418.16 0 0 3327718.312 0 8459638.795 6423549 3286946.6 3682671.547 7491117.982 0 6484059.301 0 0 0 0 2796750.978 0 1657915.489 1127681.725 3408718.495 0 1212476.13 0 0 0 0 1580858.247 1011839.266 1250824.441 0 6891819.578 0 0 0 0 0 0 0 0 0 0 5211763.921 1632969.133 1253067.18 0 0 199960.2603 14474994.84 17637342.97 5563993.764 2436818.518 3517524.658 0 0 0 6670487.977 0 0 0 0 2998678.696 3177693.227 0 2273339.029 4217579.181 3712607.214 4075044.261 0 0 0 3433183.84 0 0 2532956.524 0 0 0 0 0 0 0 0 - - - - - 544.3711 28 4 544.3866_27.1 0 0 0 0 0 0 11099939.12 18124283.85 19233538.86 16844152.24 20464211.75 19759345.72 24578854.51 20789828.21 18180040.26 19139877.25 15980540.12 18240111.55 24046106.72 18095182.55 19228070.52 18006989.28 7047386.333 24484422.59 0 0 15746256.42 30600063.93 12325264.74 71283281.58 24577595.92 15871101.04 9340665.418 17254510.81 19521997.26 52540784.46 21410885.12 14300088.52 13492908.19 21225927.86 20580226.3 15034748.42 15930710.95 17231344.72 0 0 0 0 0 0 0 0 0 0 29013908.35 11677709.97 0 18112803.09 28100364.13 18876144.07 15216530.09 15435178.7 25505602.67 10963163.32 20451017.6 31231436.25 24912077.95 16558241.07 26529840.31 7965408.109 49233496.23 23300569.3 0 0 19575951.43 33106021.83 24042860.93 12483326.84 20875770.72 10288815.44 32349803.41 17663481.07 36040547.5 20550791.29 33907624.99 22574346.06 19996231.98 11564809.79 16565415.91 15498759.16 14931160.25 21498436.69 0 0 0 0 0 0 0 0 0 0 16313953.9 25426948.67 8164202.351 8735590.64 24535970.52 41680306.95 52409659.59 23066225.6 19510289.5 11577916.5 25998889.11 28516610.35 30526750.85 18770878.93 23080260.12 41186878.22 25047614.56 19541864.19 0 0 15326090.83 20099178.49 18725754.86 11173261.69 14685087.6 13866438.31 17846595.3 18879722.43 11698579.96 20145677.19 31138896.07 34751953.83 11386477.81 9154129.886 14895096.86 16684496.36 21799429.54 23545606.5 0 0 0 0 0 0 0 0 0 0 24600500.97 14520489.14 11736863.44 11877999.12 19930367.1 10559407.86 49073611.57 59192036.73 23653219.97 13168634.26 24005979.75 18553386.25 0 25200034.26 22055119.01 22828600.05 33115840.9 0 0 18647062.08 14937360.99 27314665.47 14096079.26 18477440.24 17480330.25 22513612.63 20031432.77 43367651.69 13562332.93 22773033.22 20621612.62 25355500 15117685.2 16403124.34 10479105.68 0 0 0 0 0 0 - - - - - 544.3866 27.1 4 544.4055_26.9 0 0 0 0 0 0 9263320.407 17119874.89 18262153.56 15340158.03 20224373.52 25136935.09 27706888.36 16007628.87 17831368.17 15040984.61 15662256.15 15784302.56 24501898.83 16594819.37 18283413.46 19107274.19 0 35856797.62 0 0 23371194.88 39742519.96 13164725.68 0 24878940.64 22104962.98 0 16917978.94 20904161.41 0 20395136.64 14118651.83 14954049.24 23292539.22 19611411.07 17699531.46 14378393.7 15916121.64 0 0 0 0 0 0 0 0 0 0 22829161.25 10893343.56 0 21868116.47 19749873.73 14442987.88 17262090.2 15277053.87 22080596.32 8551732.187 15673217.69 27362691.3 22957092.66 14296149.77 27142136.78 16015582.11 42074722.58 28250838.72 0 0 18776610.59 27484087.95 27416139.35 15175947.47 20123973.77 14261937.44 14915551 15366888.01 29141860.27 17932788.99 20995621.4 16398568.45 15916264.61 20183563.81 17692972.22 14637133.43 12541813.55 20551905.33 0 0 0 0 0 0 0 0 0 0 17398322.96 23696482.74 14062897.55 13163556.36 25591975.04 37813760.82 39120239.65 19285133.41 14439187.62 12165661.22 17454833.87 24040399.25 26537181.42 17939033.32 17316664.35 24788006.61 18866064.52 19080154.2 0 0 16409633.1 19096652.64 20792565.91 12176559.98 16200323.58 18674526.99 23079030.31 15847762 16591121.3 17032440.24 28424883.47 32281997.92 16981147.96 14888754.13 15749227.19 18621587.89 21793982.31 24148815.59 0 0 0 0 0 0 0 0 0 0 19502812.25 16515697.92 9777137.393 12446609.62 18201066.14 11133630.11 0 0 30488401.98 14496787.57 19364113.82 18185554 0 25804014.26 29210840.03 20958679.83 29004247.71 0 0 22673069.91 16132757.84 25683246.53 19344170.7 23900193.7 22623540.57 26999545.98 18201716.19 36425048.73 23136731.4 21086552.72 18722769.48 22173643.99 20673641.71 12586581.02 9392166.906 0 0 0 0 0 0 - - - - - 544.4055 26.9 4 544.5118_53.7 0 881400.9705 0 573682.9234 0 0 138863.2513 0 0 0 817247.7275 0 154510.2727 0 164988.5738 110086.013 80205.24716 2524887.049 0 0 0 176702.9983 917586.085 0 0 0 442165.1519 0 367069.2231 0 0 0 211254.0823 252608.1567 221471.1446 0 0 1609601.695 0 0 126753.6746 240087.018 1000741.969 384324.2828 0 2812817.182 524686.4448 337967.8618 2553190.44 424099.385 827390.9522 438362.5448 0 0 0 0 0 0 0 0 0 0 0 0 0 304422.4152 192174.3671 423013.3491 4934211.456 232426.1771 0 0 186336.9244 0 0 764493.2947 0 0 0 235867.6138 0 0 366289.1872 2879641.306 0 308308.6903 322875.6311 240745.6845 248718.6846 0 224043.3378 886507.9384 3621249.558 625635.0954 1052929.904 1231445.835 557890.5785 510020.32 0 194451.3883 0 0 0 0 1220109.203 0 0 0 0 0 0 0 0 0 0 1469276.392 0 0 0 0 0 0 0 392620.1103 0 0 0 607922.1644 394289.895 814297.4778 1031132.927 29006.03176 3903093.54 0 632682.8557 0 0 0 213217.1535 0 0 0 0 266725.8154 875800.2233 1267504.503 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1972826.483 347095.3205 1079645.206 0 4401438.639 1288585.286 0 0 0 0 79771.96819 0 0 0 4329421.056 2151449.748 0 0 0 0 0 0 0 0 0 0 109023.3855 1744011.261 0 681365.1956 335915.9162 C13821 1-Hexadecyl hexadecanoate M+ACN+Na Unique NA 544.5118 53.7 4 544.6177_55.5 16582295.23 15765467.25 14581405.96 12740929.11 29703516.8 35505188.2 17014364.27 18332104.95 19231973.22 16721611.58 27474024.35 16013614.1 15407285.32 16937032.75 14290525.29 18545636.52 25831925.37 16277851.42 20166975.73 20484216.79 17613964.8 23810110.01 12768315.79 17807040.48 16308898.97 26869238.28 16067144.99 17034179.1 20872537.07 20429126.84 18872886.03 18706607.3 17992655.65 20275616.27 18826242.74 17947404.79 14493728.79 26505150.35 16248842.52 13879329.33 12173717.97 22383632.46 23971510.09 22631697.5 16300602.88 22238996.95 16936574.97 11094311.41 16751656.32 7519807.602 6441163.061 13398781.22 14831031.62 16147891.87 24247951.48 21114352.82 22219832.01 20612516.02 22289519.11 20926667.18 21283263.28 22501734.43 28812861.69 28214188.39 20351185.09 16391464.93 17813642.48 19105802.83 20806143.15 20019937.15 19398921.21 22750192.71 13507368.98 13463062.61 21056838.8 21627466.76 23516033.94 21499302.61 18227572.52 19505259.77 20366826.96 25953042.83 23240600.9 20629022.25 19136401.78 14029651.95 22706294.83 23632186.83 16213360.77 20129589.09 15499730.47 21547317.05 21329395.08 11268007.09 2588409.495 7859604.913 12236336.13 7780312.368 13016903.06 10825512.55 13794745.81 13732627.63 22676644.43 19707848.45 17243017.41 21464261.02 20525512.84 20554015.91 24230406.55 20225367.19 29454084.68 20723929 24290327.16 30498108.46 21506744.64 14928924.52 18277088.73 18988532.1 18512755.51 22835851.8 13786156.59 13650473.99 24458769.46 14000209.87 20522271.21 21344358.2 20510443.87 19299585.51 13768257.11 11391207.87 17021964.12 18275421 20380900.12 17748804.89 27617228.33 20948929.63 26695149.5 17312990.69 13161668.98 18525032.9 22624605.74 32530450.23 13011152.33 9230344.052 5151430.351 7581513.271 14405504.2 14574814.79 9552883.985 9742962.128 25858634.7 14602569.91 20206584.1 17940736.46 24200900.71 28851516.96 13264113.77 17149997.63 18917700.91 23421051.43 18794430.45 14854939.97 22202688.4 21705778.45 16790574.63 19742479.26 19868386.3 9655774.537 12046802.52 22839007.08 17698272.11 23587609.25 18544497.93 19403585.14 17458567.39 20949076.46 23413011.79 17306729.88 33427297.21 18985105.09 22441748.65 22543882.4 23375538.08 24511059.74 22646836.42 24546844.96 16693197.68 10088281.28 11419143.51 7644487.499 20088628.5 - - - - - 544.6177 55.5 4 544.7148_26.4 0 0 0 0 0 0 1268473.03 2184580.741 1744945.771 1976730.459 4422309.105 1481946.052 3055095.997 1875990.616 2048221.239 2116879.576 1730689.146 1197717.038 2307087.52 878346.0537 2278898.493 1924525.169 0 2979392.1 0 0 2313883.667 2993623.874 1379721.389 10275589.81 1897483.415 0 0 2053717.032 1746565.481 9160729.426 1980973.039 1648058.952 1737131.605 2182407.122 2130075.524 2101524.611 0 1743977.84 0 0 0 0 0 0 0 0 0 0 3579474.402 3883066.018 0 3203287.489 3012075.744 1532809.477 3079622.145 3240976.463 2264213.11 0 3058358.253 3539978.27 1671740.618 2248298.124 5691540.698 2197238.857 7778036.475 4635166.128 0 0 2527009.69 2412045.159 5926447.926 2930905.58 1852226.943 1684590.297 2924498.357 0 2898739.05 0 4583894.409 662150.2387 2219158.249 1005921.621 1855413.99 1687945.36 0 1922634.614 0 0 0 0 0 0 0 0 0 0 3118533.67 3342638.472 1869724.967 1973735.798 3219127.125 5293087.55 7309267.202 2874122.488 0 2269810.559 3716456.817 2910885.01 4397036.891 0 3025457.652 5065659.116 3763771.749 2988527.427 0 0 0 1278322.935 2305597.288 3175159.321 2906992.723 445494.7305 2010896.057 2006009.427 1678890.61 2497142.526 4591296.292 3255123.853 791632.7212 1088777.267 1250970.318 1579551.216 2970282.456 4437990.745 0 0 0 0 0 0 0 0 0 0 2102864.771 1192982.695 1835005.887 1497203.863 2872515.452 394065.7674 10237203.04 7719472.903 4489301.633 1474774.552 2401810.678 3481609.939 0 990980.6871 1770862.338 3450145.313 2972825.293 0 0 2414298.48 1626126.601 3664770.932 1688650.29 3536048.18 2284752.883 3554343.561 2948491.455 3958883.624 1365837.889 2070721.896 3193879.753 3836714.605 0 465241.8427 1749637.736 0 0 0 0 0 0 C16531 Docosenoyl-CoA;(13Z)-Docosenoyl-CoA M+2H Unique NA 544.7148 26.4 4 544.7287_48.3 0 1107408.928 0 0 0 0 1246990.691 0 0 0 0 0 0 0 0 0 0 932647.9043 0 865654.4833 0 0 0 0 0 0 0 0 3596728.26 0 0 0 0 0 2982724.798 0 0 1061269.81 900876.24 0 1130060.934 0 0 1395175.96 0 0 0 0 0 0 1092429.388 1057296.524 948173.6153 953873.9787 641620.607 743574.2659 1519586.11 2269186.864 3619746.699 0 1625552.366 872272.5746 0 1692563.173 1784327.754 3175019.492 1014581.366 1618967.389 1136062.18 448096.1364 0 971299.7306 1587190.087 1645909.169 1104263.92 832527.814 4839755.756 2130479.998 122514.631 574395.8635 1555447.98 2845391.776 0 0 1296641.991 0 1139126.496 1848432.028 2045778.49 2069440.436 4321220.014 3855777.532 866161.9353 1467628.375 1763154.552 1667204.564 1760749.84 0 0 1610487.501 1494322.468 1501326.995 843590.7154 1880924.047 0 2206730.768 1616852.284 6756891.621 0 0 0 2536590.776 2916459.117 2026245.775 3252634.493 0 722628.4263 3613268.551 1161870.816 1333587.762 1774228.676 1806133.976 0 0 0 216968.7054 1322278.452 1392227.806 0 0 709428.1185 2639758 0 0 0 1168671.322 1159602.504 1199704.62 406942.3237 2782970.868 1291623.852 1245207.335 3004114.951 2499011.097 3283606.336 2553499.2 3203381.847 1842451.352 1346968.319 1635002.347 446304.2646 1145467.391 2674846.874 2089790.76 537552.7202 888707.2478 0 0 0 449692.2023 0 1380539.108 0 0 0 0 786104.8923 2072989.854 2699463.893 573624.8685 314408.7202 0 0 1113417.772 0 0 1544779.797 0 0 1815032.731 2937626.389 0 5858412.931 3542960.784 2048567.676 1071425.849 1447113.762 2576546.429 1696940.924 0 0 - - - - - 544.7287 48.3 4 544.7449_64.6 0 0 0 5294650.036 0 0 0 0 0 2370024.821 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 823113.4781 0 0 0 0 0 0 0 0 0 0 2849034.756 0 5801698.786 0 5659388.944 11062240.87 6056725.21 0 0 0 1041939.344 1808677.044 1676547.129 649148.2604 0 0 0 704496.755 0 1302520.99 0 0 966633.4687 0 1132633.802 0 0 0 0 848363.3034 1824223.654 0 1975994.08 0 0 0 0 1327992.089 0 0 0 0 0 603090.3093 1886061.089 0 0 0 0 0 0 5221228.742 9424222.653 7584014.367 7414500.93 4641925.336 786563.1286 0 0 0 1051655.566 441152.5693 0 0 0 0 0 0 0 0 0 0 2641055.311 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1360731.654 0 0 0 0 0 0 0 0 0 0 5137702.753 0 0 4204710.875 3393818.757 7096252.664 0 0 0 0 484663.7025 0 0 0 0 0 0 0 0 0 2907235.299 737431.602 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2170184.741 0 0 0 0 3441283.837 4895771.701 9923895.721 0 - - - - - 544.7449 64.6 4 544.7624_58.9 0 3469214.288 3233487.388 3558569.806 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4870907.827 0 0 0 0 0 0 0 0 0 0 0 0 0 3263529.003 4317494.345 0 1952777.423 3598618.509 4943677.089 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7650600.468 4087295.734 0 0 7511749.08 2840992.256 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2747243.411 5966096.924 3275460.672 2263600.996 5594780.905 4378481.569 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4658249.77 3906173.689 0 0 - - - - - 544.7624 58.9 4 544.7831_77.8 0 0 0 0 0 0 273362.2255 0 0 0 0 0 0 911867.6818 511274.2412 1351288.069 0 3143797.669 502865.1117 274596.6792 0 0 0 0 111183.3454 0 1114832.718 0 1273193.927 0 0 0 517015.502 0 911817.159 0 0 0 1123709.965 0 1195663.732 659367.1139 4704897.485 1180082.609 0 0 0 0 0 0 0 0 1833681.653 2796672.397 515475.9512 733131.8119 0 2104036.272 758840.0539 0 0 323060.0544 0 1256169.232 0 3076783.991 261752.6624 537320.3092 0 0 0 0 0 337521.9701 789774.6581 1260624.739 0 608596.2633 777857.6819 0 1128565.755 522547.1885 0 0 0 0 388274.8639 760096.0516 0 0 0 0 0 0 0 0 0 0 0 0 301533.9235 860704.5153 579574.219 563360.0892 0 873786.0401 0 0 0 0 0 451723.221 0 0 2830682.546 0 332336.6986 0 0 0 1559697.518 315550.1619 1797944.883 0 0 742397.3545 0 0 385265.9553 0 2456741.934 430938.7691 0 0 0 0 3142545.527 2264726.905 1084313.587 0 0 0 0 0 0 0 0 0 1257914.792 2284696.915 0 2434758.293 630480.3484 331456.1975 0 671468.4123 0 0 291828.3331 0 806496.5518 0 0 0 0 0 0 358446.5814 2260280.449 455861.0431 0 0 0 0 0 0 696302.0497 0 0 0 0 0 705970.7104 0 1757968.983 240457.2412 0 0 0 0 0 - - - - - 544.7831 77.8 4 544.8897_26.8 0 0 0 0 0 0 4878277.05 6753208.705 5896575.384 5389304.927 9442483.318 10607469.69 14880364.6 7699912.477 7244853.825 8034435.287 8057688.684 6492459.503 12114857.91 7999004.714 4775985.362 7311659.167 2631767.347 10685531.67 0 0 7403384.121 13942853.31 3093434.531 29041932.57 11300167.48 7621297.223 3431826.447 6672089.526 5790824.66 26194250.09 6788115.571 3928081.337 5826361.76 6472496.708 9881009.767 5208564.745 6579057.255 7056405.827 0 0 2028121.591 0 0 0 0 0 0 0 16705549.71 6617054.721 0 10011594.09 8148752.406 8368810.326 8385018.173 10233901.93 9070541.087 5119411.514 6609388.132 12764748.84 7476724.137 4276889.753 9587216.324 5036123.176 22916940.52 13902919.45 0 0 5921628.273 10577766.99 16390987.1 4554538.451 12065331.24 3084415.39 10536973.3 7846755.72 15864182.37 7128745.215 11314138.49 4487334.975 8640655.835 4665551.007 8718408.303 6240702.608 6205342.344 4546591.838 0 0 0 0 0 0 0 0 0 0 7625047.985 13856490.27 0 5386402.384 12287543 20367913.54 24813500.03 5483187.144 7665239.711 6385532.297 11353878.06 13861739.99 11932172.75 5285117.572 7149044.515 17968664.26 10569195.24 8443648.652 0 0 7152437.792 10937440.52 6611673.887 3151177.467 5773949.312 5803304.237 8587904.622 5894882.4 7294275.06 6422624.167 11908333.16 12477518.53 4844747.739 4614487.383 7882708.475 5155954.609 9989801.834 10829828.23 0 0 0 0 0 0 607811.1626 0 0 0 8490489.045 5092752.999 5267168.914 6182782.856 6775836.576 3503675.74 25949229.08 22654249.45 11974906.51 4972565.315 10238166.23 8346347.515 0 4048196.744 12778707.54 10718543.49 13350343.72 0 0 10611205.85 6941057.574 13355870.47 7534684.945 6941702.299 8078761.136 7314307.493 6702094.637 20916977.04 7494946.254 9871389.645 6393477.189 10219066.99 5335211.612 4280931.244 3732838.434 0 0 0 0 0 0 - - - - - 544.8897 26.8 4 544.914_69.2 480644.9663 0 539682.2058 521376.1524 709892.881 876519.8878 739517.4969 945867.4233 1001978.475 2737923.189 3214107.558 2185152.053 770649.0824 1282709.015 0 1168468.208 997754.7024 716725.5047 1525997.073 1212649.264 1692499.187 1206264.3 738271.3907 1035583.593 1151671.079 1407186.052 810952.5915 1459610.913 1010247.693 0 867334.2804 1721148.335 0 0 1139725.771 1216687.76 2606320.845 916298.1948 1060562.19 689173.4607 1023103.634 897151.7745 1581955.429 1379911.379 1123113.375 801011.7616 470752.7903 494517.2101 0 0 2157326.243 1412216.64 649920.6457 690987.9993 978032.4739 1322717.117 1140735.843 0 876227.1279 4018810.869 1087334.427 784054.1443 969788.8044 763567.1589 1200175.89 1235703.157 921749.3691 1504412.593 1123891.164 1501779.988 800314.8041 779898.9854 690963.1474 545581.1611 1790858.175 1428010.574 315582.2921 1915531.58 646813.4077 0 1207748.935 1206425.008 1437169.621 986535.5819 980754.696 0 1053395.044 1016111.577 1305692.45 1387511.99 837342.2211 0 1041530.908 987916.744 0 0 0 0 0 0 335581.9329 282227.9312 1356017.9 293870.1699 0 623182.1267 1261672.939 0 1284618.099 0 0 2198027.169 967210.6112 2482607.102 766732.1823 837475.7486 1473398.944 1823888.97 1833210.667 1453970.175 298385.4083 258853.1885 1920646.713 0 841279.7365 1437984.663 1070811.382 0 1040098.8 1185014.694 1655607.557 459249.9174 0 885647.7351 1730703.291 1203743.742 1958077.137 1305911.8 2599582.281 722034.7485 1052755.699 819191.4381 0 0 0 0 1420552.97 117660.8285 470789.2185 580046.9035 1030621.868 776490.1051 780552.5489 896295.7965 1530335.132 926974.5535 0 0 1182386.425 1322604.501 1253292.409 1872184.064 833091.1857 0 0 984953.2516 796175.5545 454140.9041 344676.5101 1123746.949 1045982.369 0 545897.932 1860732.17 1869787.78 1463130.25 1293354.109 1295520.569 0 1698298.717 2115378.846 1265837.363 970345.1926 2033452.719 1132625.341 875613.2018 1150638.254 710642.9131 527937.892 0 1503892.848 C18142 Perfluorooctanesulfonic acid;Perfluorooctylsulfonic acid;PFOS M+2Na-H Unique InChIKey=YFSUTJLHUFNCNZ-UHFFFAOYSA-N 544.914 69.2 4 544.9792_84.2 0 0 0 0 1385548.733 1215109.475 239909.3574 809255.8132 1135196.846 2509329.493 3136142.467 3337849.705 1705364.448 1764129.924 532568.081 2297891.385 751421.7062 23497.88197 1648771.358 910878.0276 2736637.802 1999817.594 551819.4817 877475.39 1044112.095 995960.8887 502862.2201 3249367.453 2307481.579 951579.6262 830336.6704 1649456.411 1859191.32 2033674.867 1759908.848 713856.742 3841933.196 2180934.183 1008753.205 1036310.259 1576212.398 3224926.821 2621465.725 2266095.737 1069001.434 1347092.284 0 0 0 0 0 0 361708.5263 767935.0991 990074.4841 1092087.969 1467802.723 1800718.104 826676.4158 4805046.907 819019.7261 1338737.613 1749343.898 1555901.66 1504108.868 1224646.898 1139838.663 1709432.082 2068425.017 3000310.651 1060331.028 891876.6491 795498.9763 847653.3989 2218048.867 1895697.288 1379746.33 1707079.766 1700168.297 1230859.466 1964624.651 1358372.034 2089558.455 3068817.713 960245.44 4214570.858 2027230.681 1006944.523 1274122.714 1791383.297 841021.5582 1023459.106 967485.2594 738009.9861 0 0 0 0 0 0 415098.2711 277814.9061 2134002.047 769368.586 1955457.108 1014881.992 1416455.363 1501337.526 555432.442 0 1599647.566 1541456.232 1931228.539 1604550.819 1218235.538 1184928.99 576529.7731 1105020.265 1574453.814 1661114.953 319878.093 205495.7835 2149255.883 1352771.457 1360172.354 1925296.298 1513023.162 1020521.507 4280058.671 1633212.811 2461348.357 1363350.961 2867557.777 836936.8117 4459291.148 1210031.869 1959481.41 1548901.212 3052882.586 869680.9167 600134.4145 533295.8765 0 0 0 0 0 0 904438.4477 761347.5967 1216028.52 586293.5261 873663.498 548329.3114 1378605.757 1347954.747 726780.0986 1243623.453 1243222.005 2027420.847 1595496.764 3570164.607 0 0 0 1187657.609 900964.6562 0 0 1401258.022 1343681.545 1371568.705 686465.2941 2146202.13 2519414.916 3864862.888 1439796.619 1225354.966 3971225.627 2051695.946 3340486.143 1641771.896 1283366.006 2473285.025 1441851.303 793686.5078 751091.9913 0 0 0 0 - - - - - 544.9792 84.2 4 544.9947_76.8 0 0 0 0 572576.2091 537709.1384 0 0 0 398065.8504 0 0 0 106812.2926 0 0 0 0 0 1024115.504 0 264706.4122 0 0 372335.3602 0 0 0 0 0 0 0 0 256811.5701 0 0 0 314844.3239 705970.14 113001.3783 177548.3571 0 212672.1264 472968.8187 510917.3613 893385.8643 0 0 0 0 0 0 0 0 0 281495.1382 0 0 0 0 0 0 169983.1506 0 0 0 0 327126.993 545618.6579 0 531047.9728 229567.7482 0 0 0 170869.8209 0 234095.2205 0 303306.5244 385151.7809 323587.5687 400306.3226 277735.1458 137133.6864 0 138191.0056 311010.5724 225259.7443 943743.3088 322451.3024 471385.9675 421421.9189 339849.1288 0 0 0 0 0 0 182655.3001 350281.2343 286932.1048 253458.9693 572153.4634 77012.42228 0 0 115342.4254 0 238396.1374 75289.54263 130696.1701 134129.92 0 144641.3346 145368.3794 419703.5027 440135.3414 1101350.73 525840.9795 500686.1149 588518.5288 938246.1891 309738.1769 565546.3788 539926.1487 453689.8834 533415.7716 418820.1772 468224.7743 389996.2727 1043061.364 36136.26121 794248.9733 460882.9019 170512.4987 366161.0237 1253634.771 540630.2808 328779.4498 324890.9216 0 0 0 0 0 0 38294.14931 250122.9875 402593.7333 0 170717.4047 227375.7055 684276.4695 592662.1078 205615.839 1999963.715 427408.1085 521105.3884 262890.7146 361411.9088 0 163166.2292 0 403137.1552 836987.8736 176835.9769 386297.6455 284274.6645 532176.5643 129351.0557 330240.3932 105909.8657 321380.5263 864699.1055 1093103.804 724917.5594 905684.1635 996652.3906 246511.6206 179597.5753 480631.8038 554122.1497 524268.8801 361244.1049 253247.6633 0 0 0 0 - - - - - 544.9947 76.8 4 544.9969_192.5 0 0 0 0 470110.1506 1106283.258 0 0 0 611321.3513 0 0 0 322521.6233 0 0 0 0 0 1230043.43 0 643028.7154 0 0 776354.7438 0 0 0 740684.696 0 0 0 0 341131.8733 855154.2134 0 0 558094.4285 0 513773.0931 583349.4354 1419061.67 1212906.458 807681.06 1800158.591 2252570.151 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 511528.1087 0 678259.6963 0 0 400126.0179 0 0 0 263707.1747 0 0 655150.8502 796634.5283 0 428556.4208 0 282003.8261 365801.1062 0 752318.5123 774069.6321 541011.1792 0 489537.4534 259616.8092 688729.2272 1633820.621 456698.5217 867463.1587 2498113.119 3356923.582 849446.6457 816578.4971 0 0 0 0 189382.1584 121264.0596 434195.1134 126433.5919 197628.6659 217991.6101 0 0 728318.1115 0 768271.0125 292571.0003 1663092.13 1576014.623 423528.7413 407402.7884 282106.7887 1540439.191 1171115.882 1147456.688 251543.4756 243617.5012 1211083.044 278826.5834 650692.7655 1293980.607 1021284.659 1146230.532 1188413.617 1116200.609 3003564.44 586351.5379 761680.2956 398946.2764 1298636.36 1003400.409 997320.6199 1180312.936 1549225.15 1841507.133 1893445.619 2233474.556 0 0 0 0 0 0 0 0 493697.2342 0 83400.40913 96438.03383 1284143.439 2084382.991 1533581.533 1630212.418 504028.1725 1165994.735 1298773.075 676009.4528 699894.5881 872856.2731 346046.195 1023654.646 1619404.653 0 0 1517586.515 1840607.448 2512833.355 582858.5205 1585759.803 959205.2654 1451282.061 1367836.575 1252062.956 1270871.797 1297970.509 882821.0883 1871292.23 1058369.584 1041914.684 1303107.952 1761425.245 1601191.75 0 0 0 0 - - - - - 544.9969 192.5 4 545.0194_60.6 0 3461779.752 4611731.101 2535670.612 0 0 0 0 0 0 0 0 0 0 0 0 0 1564609.737 0 0 0 0 323124.3174 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2261457.44 2084595.704 3436757.634 3512016.907 5034404.98 6717991.883 630934.3582 723689.9247 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 519641.6796 524535.6237 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373717.9824 0 5835647.533 5943789.93 3566168.502 4423049.989 6640773.234 5085509.24 295530.7115 285554.6242 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278530.5646 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 510986.857 0 4583754.151 3073150.859 4983878.869 6882296.93 3248832.787 1991234.641 521220.9281 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 434253.5951 888653.1637 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2097184.789 3062221.689 6206492.236 0 C00167;C00617;C02330;C17163;C18746;C18766 UDP-glucuronate;UDPglucuronate;UDP-D-glucuronate;UDP-alpha-D-glucuronate;UDP-D-galacturonate;UDPgalacturonate;UDP-alpha-D-galacturonate;UDP-L-iduronate;Aerophobin 2;Methasulfocarb;Sulfluramid M+H-2H2O;M+H-2H2O;M+H-2H2O;M+ACN+H;2M+Na;M+NH4 Multiple InChIKey=HDYANYHVCAPMJV-LXQIFKJMSA-N;InChIKey=HDYANYHVCAPMJV-GXNRKQDOSA-N;InChIKey=HDYANYHVCAPMJV-NTWGTYGRSA-N;NA;NA;NA 545.0194 60.6 4;4;4;4;4;4 545.0502_24.7 0 0 0 0 0 0 442065.7814 0 441897.5942 560160.3496 0 1565358.704 0 437654.0814 0 0 684292.3842 0 0 746603.9938 585427.9135 2024980.074 0 1098885.426 0 0 361699.8263 0 0 0 0 0 0 1472549.363 0 0 0 0 0 801821.3498 1176566.1 0 907958.911 0 0 0 0 0 0 0 0 0 0 0 558267.3985 408437.9776 0 3036416.742 774018.0946 842200.1391 1150479.073 659867.9861 1088351.652 0 459813.4349 1356969.636 526171.3893 784399.2832 220490.4481 0 1060208.181 564332.6351 0 0 0 442999.6582 803881.9215 3763853.306 454818.2422 511437.1027 926224.3447 0 991359.7341 0 1029630.364 1460713.393 997385.9418 0 723967.054 744437.2276 860041.5071 980842.8001 0 0 0 0 0 0 0 0 0 0 859294.9525 88806.83784 0 0 700933.609 1118584.818 1412276.528 0 676595.7589 3527575.362 418407.2944 0 0 1443260.549 650001.3472 995192.2625 790548.9813 608226.1011 0 0 1075322.293 0 1095488.044 803584.73 0 221929.6194 759423.9667 0 555481.0374 400643.0565 1461387.907 912546.4397 447774.5854 524439.2999 0 888478.869 1181507.99 1289409.525 0 0 0 0 0 0 0 0 0 0 0 0 412101.1502 0 460598.6636 0 0 0 1102955.667 1211320.807 2015396.078 909853.1904 0 0 0 655138.0031 1066317.912 0 0 491719.2546 1198237.183 1243450.509 0 0 0 0 0 1807834.509 0 542701.8346 1204966.935 1371571.891 0 0 0 0 0 0 0 0 0 C15630 T 0901317;T0901317 M+ACN+Na Unique NA 545.0502 24.7 4 545.1961_87.2 564874.0472 0 0 0 4326338.355 3767290.011 0 528254.2269 1030853.851 1366236.136 1929102.406 1504837.016 3062255.751 956965.0349 448749.9577 2506140.543 496706.8689 305475.8663 590289.5626 618984.932 1712841.28 2497044.045 3118579.732 1463134.674 3719127.886 3954273.433 619091.3394 869543.6917 2317947.742 0 1524522.176 1144875.722 1801732.209 1384078.837 1399463.882 1552853.838 1097818.356 1546845.168 949032.0892 1655338.992 2305985.396 3414732.531 1426553.527 2075040.932 3681416.495 3732404.678 0 0 0 0 1645485.279 1779384.026 1159729.472 1708214.881 1210459.51 571718.3619 1070567.812 628257.4867 587744.1561 1448684.451 881398.4904 930842.9011 1636558.468 1267217.222 1880196.876 818841.0831 571433.173 1071656.197 674145.0056 1424272.054 692118.1674 1060145.04 1378669.155 1156342.498 1480635.284 2994827.775 1363274.647 581995.4083 616812.3612 1169218.122 891733.3146 1215204.688 2478331.907 1762744.022 1092342.923 5887288.088 932638.2819 1651038.778 1954441.051 3210424.885 1331731.39 1289719.252 4780627.108 4913632.149 1228462.272 1306063.82 0 0 0 0 755012.1247 930170.7953 424956.2359 280971.3524 2542827.62 905655.3208 1002448.175 684977.3079 775979.5025 722432.3435 2774340.032 721434.9481 2413385.157 940167.7246 1339282.658 672282.3655 416201.3207 1648192.323 1275695.773 583636.2586 829256.3646 607030.0012 1710883.174 1184357.96 2850198.845 2390082.415 612674.7005 1793808.448 4664100.689 4302989.493 1945997.292 1404089.484 2080478.538 850972.9151 3342779.278 1586632.214 1004794.802 2434494.892 2294742.406 2015032.01 3208584.096 2955705.168 0 0 0 0 0 0 291083.9157 216384.1998 1114030.261 180539.4418 175872.5182 0 2488319.894 1939485.896 1286617.861 1091842.512 269569.1333 1789679.562 3378755.717 3327571.971 0 1561322.498 0 2554686.006 844410.5002 485738.2468 201684.1536 2951139.311 2027638.819 2616219.802 530642.3683 1616185.903 2552737.786 2921555.06 2931488.737 1130777.798 3733841.268 2497799.665 3078511.649 2800047.727 1738236.591 2129805.666 2378500.127 1701005.735 1875537.17 0 0 0 585141.8417 C08769 Isobrucein A M+Na Unique NA 545.1961 87.2 2 545.2193_190.5 0 0 0 0 0 0 0 0 0 0 69067.09662 0 0 0 0 0 0 0 0 0 0 0 144556.7778 0 0 0 0 0 0 0 0 0 69596.05334 0 0 0 0 0 0 0 0 68747.92834 0 70037.71323 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23698.48707 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44196.52964 0 23449.39862 0 0 0 0 0 0 0 317591.6906 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 51274.08066 0 0 0 42776.02312 0 56752.42246 73822.98634 0 0 22141.60149 0 455465.4645 0 0 24752.75677 0 0 352622.8276 326760.2444 0 0 0 0 0 0 0 0 0 0 0 0 94489.9508 29160.43637 0 0 0 0 476237.7979 444272.3441 0 0 0 119908.0186 0 0 0 310808.0434 181269.7919 137227.6903 0 205259.1226 325899.4738 352770.1027 297709.0673 0 231261.4031 176369.4127 233745.2266 0 73020.52989 398665.3934 396154.9432 145165.9754 253628.9524 0 0 0 0 C04547;C09014;C09644;C10340;C10372;C10540;C16225;C18133;C20705 12-Bis(4-hydroxy-3-methoxyphenyl)ethylene;5-O-Methylalloptaeroxylin;Perforatin A;26-Dihydroxy-4-methoxydihydrochalcone;Eleutherin;9-Methoxy-alpha-lapachone;Vestitol;(-)-Vestitol;Deoxyshikonin;4-O-(beta-L-Arabinofuranosyl-(1-2)-beta-L-arabinofuranosyl-(1-2)-beta-L-arabinofuranosyl)-(2S4S)-4-hydroxyproline;(Ara-f)3-Hyp 2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;M+NH4 Multiple InChIKey=KQPXJFAYGYIGRU-ARJAWSKDSA-N;NA;InChIKey=MDMCODCJMHTFIZ-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA 545.2193 190.5 4;4;4;4;4;4;4;4;4 545.2244_90.8 0 0 0 0 0 0 0 0 958103.1609 289307.4162 965517.768 1856966.069 2723572.395 0 341812.0513 863587.244 1354350.98 0 0 0 658406.5035 822295.4621 1545852.595 361676.4492 847728.272 604692.7108 2360818.388 0 691594.2976 0 96737.29766 524884.3612 1213786.628 0 0 1927878.995 3417642.312 4423939.238 315577.4252 429774.8312 1651397.287 1234417.459 1214896.801 582141.1173 0 0 0 0 0 0 0 0 453415.3494 711738.54 0 0 0 0 0 2606218.669 0 443775.5457 0 1634522.566 0 0 0 678728.8849 0 0 0 0 511004.0915 415807.5447 0 0 0 343344.363 0 438817.3254 0 0 0 2200639.61 0 5067940.095 0 0 0 554859.6875 0 0 1513955.307 1500589.535 0 0 0 0 0 0 459842.4041 462743.2455 272531.7031 0 2606466.809 0 0 0 477360.8924 0 1619508.824 0 326086.6264 0 818347.1464 0 0 501257.8759 841762.0546 0 421722.4532 451525.4701 654202.2756 888961.031 1537994.062 477346.7343 1489683.236 0 3823899.407 4359680.414 793565.3679 908659.1706 1742429.62 321322.1569 5211172.809 0 252094.195 600178.3864 911501.282 516833.7303 750677.4516 882706.6379 0 0 0 0 0 0 251648.4942 61839.27658 404841.0861 0 0 0 729510.1767 385274.519 0 2882343.691 0 2891899.729 0 1580276.286 0 0 2345882.869 966809.1647 0 0 0 656331.451 484486.1691 2809163.006 228883.3576 1035966.048 3654470.83 2813919.803 621367.2481 234828.9454 2354241.465 434022.1355 4401937.984 763047.8956 0 0 918130.44 376397.9295 520440.487 0 0 0 480454.5316 - - - - - 545.2244 90.8 4 545.3364_45.4 2405722.922 2479595.283 6043363.047 4387450.421 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3096991.724 5904611.54 1908871.899 1644084.608 5146299.517 3957393.415 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2411082.386 267626.5473 471249.7516 1394779.149 4806268.391 1128217.577 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1691616.379 0 3320687.432 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2012382.164 1987283.819 3810270.312 6348026.98 C04265;C09850;C09867;C13769;C14172;C14173 alphaalpha-Trehalose 6-palmitate;Acrifoline;Inundatine;Bufuralol;Hexylcaine;Piperocaine;Metycaine M+H-2H2O;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na Multiple NA;NA;NA;NA;InChIKey=DKLKMKYDWHYZTD-UHFFFAOYSA-N;NA 545.3364 45.4 4;4;4;4;4;4 545.3435_39.4 102712852.7 117300058.3 140671473.5 144193076.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147912188.4 143716105 126441707.1 114182732.2 152901308.6 148868187.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146081181.2 143073547.8 114165663.6 90083382.95 149305928.1 150149701.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 135629924.1 136762204.8 80205996.25 79156038.38 136470545 145365909.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144806470.2 149643342.1 91829805.87 143865394 C03916 1-Oleoylglycerophosphocholine;1-Oleoyl-sn-glycero-3-phosphocholine M+Na Unique NA 545.3435 39.4 2 545.3769_28.4 0 0 0 0 0 0 3576138.46 5149057.372 5037038.022 5726487.314 8533229.228 8839631.216 3252587.714 6152289.432 5718241.6 5313436.966 2841868.508 4697874.941 6113560.52 4647903.416 4299933.602 4893196.939 3427144.055 8307195.014 0 0 6408351.967 10458383.06 3240628.321 57109336.87 7319755.039 7860576.917 5325791.669 4725690.548 3146954.664 56037562.79 4289944.329 4243916.437 3358556.743 5546397.318 5878253.461 3887825.775 2551098.165 5197629.86 0 0 0 0 0 0 0 0 0 0 10039186.3 0 4290922.037 16257036.93 6114839.886 16192967.5 3736870.494 13465767.85 21277043.2 11504004.19 8518359.621 20212876.57 11531778.09 6333229.855 9488284.373 2348169.402 27580049.62 29956994.14 0 0 11319732.11 16417942.7 10403356 4617971.3 2449852.811 9731517.213 7452115.334 10900204.7 0 4740745.717 14947598.17 0 1872716.32 12134540.5 8120906.237 3642742.55 6580554.051 0 0 0 0 0 0 0 0 0 0 0 3646250.908 7793800.957 0 5098948.559 10700105.34 20531784.07 33307169.2 0 0 10366037.99 17355047.91 19573609.48 21207428.77 12907436.33 20871854.19 36016079.1 0 8232734.471 0 0 0 7543379.21 0 0 6534205.174 9222286.156 5653071.709 0 0 8924415.837 0 16497578.6 5428552.796 2488180.876 2270864.975 6376623.078 5986608.566 12562756.33 0 0 0 0 0 0 0 0 0 0 5882687.737 5062841.439 3909725.96 4226548.491 5134388.241 3578638.339 51707038.84 55548628.14 9362946.826 3489296.28 11672448.02 3849594.323 0 0 0 4597699.305 5468938.759 0 0 5763637.785 6328076.874 11473716.23 6033951.123 1546687.022 8546313.39 5870890.101 7386982.407 17304529.59 5332673.132 6196263.525 5589438.838 7145473.276 7527827.429 2302328.167 3282573.148 0 0 0 0 0 0 C15755;C15967 Dihydropicromycin;Phoenicoxanthin;Adonirubin M+NH4;M+H-2H2O Multiple NA;NA 545.3769 28.4 4;4 545.3899_27.7 0 0 0 0 0 0 0 0 3626077.718 0 0 0 7252356.91 7326445.211 0 0 4428414.828 3479022.565 8109774.761 5947930.008 0 0 0 0 0 0 0 0 1793535.658 0 8535223.247 0 0 0 2638624.032 0 7856846.337 0 0 0 0 0 3102767.257 0 0 0 0 0 0 0 0 0 0 0 0 2639169.449 0 0 3148523.649 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4532017.583 2696236.775 5133069.638 0 11422816.44 0 0 2833986.02 0 4745053.107 0 2147827.954 0 4341517.938 0 0 0 0 0 0 0 0 0 0 0 0 1515630.182 0 0 0 0 5095183.121 5944680.253 0 0 0 0 0 0 0 6869346.04 0 0 0 2797992.725 3159963.98 5156984.788 3000118.005 0 7410193.77 0 4907133.558 4987917.258 0 7605739.425 0 0 0 2082928.994 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3155157.546 0 0 0 0 7895988.919 0 0 0 6363129.459 0 0 0 0 0 12514002.01 0 5321829.212 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C09890 beta-Obscurine 2M+H Unique NA 545.3899 27.7 4 545.41_27.3 0 0 0 0 0 0 0 0 1667984.65 0 0 0 2551989.717 0 0 0 0 0 2616821.803 0 0 0 0 4352548.501 0 0 0 4031695.598 991525.8123 0 0 0 0 0 2647702.192 0 4782960.75 1077414.567 2120820.177 2442940.355 0 1900823.787 1414513.751 1574205.645 0 0 0 0 0 0 0 0 0 0 2429480.553 0 0 2978978.514 2336004.7 0 2233629.572 0 0 0 2576821.1 2680524.77 2436238.054 1756302.041 2577888.808 1945996.306 3851158.153 0 0 0 2062199.898 3301339.667 3074994.369 1837260.138 2312186.649 0 2273292.475 0 0 2378601.416 2305573.252 2250527.298 2178449.404 2017141.589 2602243.185 2137867.311 0 2625758.018 0 0 0 0 0 0 0 0 0 0 1468499.807 2470776.214 1582413.37 0 3146813.603 5597474.27 5117929.708 2408966.507 0 0 0 0 0 0 0 0 0 4660244.993 0 0 2236781.864 2051878.734 1985475.111 0 1651566.537 0 2766280.232 778756.8943 1701913.524 0 3846835.998 4020920.82 4865817.148 1364865.337 1216566.141 2148031.877 2667738.058 2984800.133 0 0 0 0 0 0 0 0 0 0 1750422.354 2551007.858 0 1793474.698 2624979.293 0 0 0 6107089.94 1733459.63 0 0 0 0 7201324.032 2868968.514 4493881.336 0 0 1308586.097 0 0 2371049.255 3122311.884 2891080.647 3267070.104 2611994.621 0 3270724.258 2625142.02 0 2561942.303 2884409.523 1743278.754 987177.5969 0 0 0 0 0 0 C10139 Cryptophorine 2M+Na Unique NA 545.41 27.3 4 545.8773_28.6 0 0 0 0 0 0 1163366.149 1191683.463 1168165.388 1509643.093 1744520.22 1676751.155 1992150.725 1436924.14 1358129.601 1068631.73 950300.1317 896340.9243 1582618.556 1340484.307 1338872.152 2460038.06 1148946.134 2882228.409 0 808143.2469 1593503.462 3581032.572 919864.4282 15447693.66 1409896.355 1743453.658 1605492.739 1102116.278 945037.8948 25060980.21 1150688.193 982120.466 1249665.4 1348612.555 1841837.77 1777928.377 960194.6727 1430246.929 0 0 0 0 0 0 0 0 0 0 3777532.333 1314593.006 0 3820025.642 0 2069288.419 3385329.976 1949195.417 5355511.612 0 0 8478076.352 5862183.891 2674222.078 4139845.904 1970332.353 13752119.64 5592413.213 0 0 2519188.463 2623154.019 6440475.004 987340.5003 943085.1337 0 2052218.824 2302071.397 4395636.997 0 5809152.226 0 2175143.044 7389717.645 4171329.783 0 0 2293544.948 0 0 0 0 0 0 0 0 0 0 1111148.488 4014658.525 0 2277831.241 4291817.153 12343355.25 7660691.324 3792184.802 0 2678003.987 3019808.515 4323431.071 4579767.706 0 3985729.383 6516393.89 4315703.834 2550454.803 0 0 0 3543986.805 5565973.206 0 1819345.13 1951312.563 3234044.051 0 543096.5171 0 2547134.641 4039389.34 0 0 256609.7413 1589255.909 4799734.42 6836497.752 0 0 0 0 0 0 0 0 0 0 1956272.328 1593150.497 871571.5324 1104988.107 1372093.406 99611.91011 21335241.4 15537122.34 2527243.673 1109346.433 2137804.155 1022072.998 0 268700.3889 1322113.75 1546489.924 1687419.089 0 0 1890742.548 1264600.238 2229906.995 1359908.074 2304575.773 2296075.583 1992498.153 1831758.379 3359497.002 80727.02572 1808470.025 1254651.68 2526633.198 1672758.989 503849.225 504523.7324 0 0 0 0 0 0 C18237 Molybdoenzyme molybdenum cofactor;Molybdenum cofactor M+Na Unique NA 545.8773 28.6 4 546.2233_101.7 0 0 0 0 182306.3252 192104.8942 0 13388.89719 0 0 0 0 44631.7145 0 0 167537.8836 0 0 516533.0592 0 0 0 0 0 0 33399.85711 0 0 103580.9759 0 119990.3555 0 0 0 0 0 0 0 0 0 0 24044.86471 0 0 9803.143867 0 0 0 851181.4231 0 84919.66689 274934.116 91540.64257 128308.2558 0 6200.061517 9571.161238 0 0 0 0 32866.43454 0 120315.1033 86924.61917 0 151033.587 0 0 44126.91675 44461.71015 0 15517.47269 20357.53792 0 0 39985.31622 0 0 0 38368.78775 0 0 0 24905.65062 159295.209 30286.46272 11131.52058 28331.65011 69095.205 0 29648.29256 1111484.745 0 19036.13538 20771.66624 0 0 80385.02108 380414.6792 0 33346.55027 116060.6291 0 230834.6085 0 0 0 33258.65889 0 38450.88354 0 0 0 0 0 0 0 0 11959.09538 0 0 0 0 0 58825.10008 0 45445.71061 466081.6873 324037.0585 68583.80698 183211.3007 0 0 0 0 57015.86435 19083.27203 222727.5961 0 0 0 0 240247.8304 0 0 0 35963.6961 24288.28717 64584.28591 32244.21085 0 40532.35927 0 39168.61484 109823.6553 106899.6956 132423.1488 0 37505.6772 62504.34892 66224.78884 0 0 0 519552.0538 29581.63947 63572.14601 0 79432.91857 30638.076 36489.81409 27374.54059 82240.31322 75169.94035 0 62971.37291 31301.66631 56169.26199 122029.0964 214985.8692 35119.10058 0 0 321984.8658 0 0 111568.3126 0 0 116188.4325 C11647;C14125 Deoxyloganic acid tetraacetate;UR-12947 M+NH4;M+H-H2O Multiple InChIKey=DSXFHNSGLYXPNG-UHFFFAOYNA-N;NA 546.2233 101.7 4;4 546.2304_99.5 0 0 0 0 6045384.635 6789561.802 404928.585 1448577.288 2279863.958 4165958.356 4079770.924 1047120.137 815423.8938 4349935.248 1914577.471 4124567.793 2692430.799 1628828.579 2236915.24 2373336.56 5292045.098 7000359.919 4493426.37 2994774.231 9154742.691 8782305.764 2231925.984 4029283.103 5156319.715 3309272.134 3578914.819 3821134.503 3624055.274 3363810.11 4971346.875 3503691.203 3628182.56 4604497.974 2625018.875 4381947.823 3643933.412 6862710.505 7843114.89 6624156.821 9756417.672 10086063.4 0 0 0 1311956.263 5033003.745 4823603.4 6727696.615 7289496.878 3583695.274 2693162.585 3168493.127 2703546.169 3219085.896 3120956.559 2309097.886 3160144.509 6159785.654 2444337.912 3447247.435 2294377.974 2036461.099 4035087.156 2285198.793 2600352.268 2987520.58 3768820.981 6377650.588 6135699.641 3344437.947 5027273.707 3271564.575 2422481.63 2756682.818 2769722.501 2230192.267 3128713.378 4366976.749 3350795.939 3738272.26 1715969.162 2790111.055 2800004.145 4219787.177 6220356.788 3652888.924 4644112.567 14004277.07 13085067.59 5739607.968 5838669.515 0 0 776623.0186 1236237.166 5907816.512 5969035.591 3450235.457 1572093.221 1801421.863 4229651.831 2786922.722 3914319.135 5281206.608 2956321.366 2920198.018 3528160.729 6762371.632 4923291.742 1876931.281 3313006.172 2652657.475 5592833.026 4621498.203 4045305.563 5297314.538 5401942.981 4740043.183 3088820.889 2230687.372 4990222.038 3587669.528 5747494.2 5597026.677 2268402.957 6976611.804 2826446.509 3456586.967 2992071.806 7161580.927 4024209.428 3894923.89 5488548.427 7609545.944 8291388.276 11029341.22 10438006.46 407371.5681 395350.8711 0 127414.7951 0 0 2582328.632 2989790.581 4578728.531 801110.1558 2440002.936 1990724.217 5162902.43 4973669.382 3771617.485 3303640.569 2083317.987 2209084.172 7485802.228 8459310.393 5386825.658 2988131.68 2959534.777 4547336.737 3818912.399 3255632.884 3078814.896 5089307.05 5639556.932 5055299.397 3132053.177 4224232.301 7552815.77 9624193.653 7022338.656 3676383.961 8923677.903 6313909.244 5559990.928 4926706.024 5082716.625 6894222.082 6521326.353 5890015.478 6387697.285 0 0 0 1522422.092 - - - - - 546.2304 99.5 4 546.333_44.9 0 2343587.087 1568456.336 1646045.371 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4456617.851 3874575.344 2944043.911 2258650.047 2925224.331 2964854.827 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2552899.331 4118567.193 5284176.149 2841107.359 2012408.735 2210187.577 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4744832.722 2609314.656 5219400.085 4562642.693 0 2985580.189 0 0 0 0 0 0 0 0 1244745.56 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3132027.51 2422996.524 6219885.928 0 C10845 Belladonnine M_[+4] Unique NA 546.333 44.9 2 546.3549_40.6 124076347.9 151217345 169370853.5 177939405.4 8485399.621 9951148.761 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8540835.882 9884642.057 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8923003.858 0 175198400 169780412.7 172119606.3 141179444.3 185821731.4 173732820.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167200109.1 154624111.5 136456623.8 138811170.5 175018950.2 166424193.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157023964.9 154126400.1 144016119.1 152426485.8 164147122.9 156667718.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1439103.196 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157287956.5 147104935.6 144983502.1 205887448.9 - - - - - 546.3549 40.6 4 546.3848_28.5 0 0 0 0 0 0 13348909.03 19948405.07 20577957.87 18978765.09 26033492.41 25959394.06 26388410.59 18495714.37 18554622.57 17392076.53 15299341.67 16729470.87 24501370.49 19897505.58 21264138.96 23156176.5 5811640.821 37756419.44 0 0 28164541.05 36587381.64 18528328.52 32025290.03 24170946.57 28361097.91 8345312.212 21464251.79 18840022.12 49228447.51 25982283.37 17436830.86 18069863.34 27089588.08 20970599.63 22930621.15 16719838.95 19743267.28 0 0 0 0 0 0 0 0 0 0 20941190.24 10415660.57 0 26801522.33 18727988.43 15746392.48 18458489.71 19610825.16 28687916.94 12250890.77 18593651.7 29318163.58 25899891.93 17386437.96 25925777.02 21964282.08 40190258.31 31531893.29 0 0 24862428.72 31320132.25 32666014.31 20079830.02 26014794.27 19468060.22 21504083.33 23011870.03 33725874.42 22499882.5 26589810.84 18524358.69 18895904.82 23741974.17 20266578.13 17327223.22 21111867.8 25633478.72 0 0 0 0 0 0 0 0 0 0 19061340.9 24129978.27 15140449.59 13248756.12 25057836.87 42461238.3 43414711.13 22959419.67 18398018.6 13925617.27 19993019.29 28831291.58 33943563.84 22425440.98 22878843.69 34150132.19 22666288.18 23360332.88 0 0 19848877.17 24205928.13 20740762.97 9354921.065 18860160.33 21079810.57 27125194.95 18267822.3 17097682.78 21786346.26 33455163.86 35652284.98 17952238.87 17145114.28 13371456.78 21787341.18 23289620.27 27379650.56 0 0 0 0 0 0 0 0 0 0 24849094.63 17779771.99 10482803.01 13569557.66 20084768.5 10653185.88 19038151.71 23414152.37 34740410.97 16731638.43 28714951.15 22742347.07 0 12518034.71 32927206.44 25314372.59 33847611.69 0 0 27574013.06 17997411.23 24703406.97 21973424.58 29188234.84 31699709.18 30829558.54 25472624.89 40113882.25 30327217.96 17949654.44 19532931.69 23912173.53 27598932.74 14378577.47 11223094.59 0 0 0 0 0 0 - - - - - 546.3848 28.5 4 546.4891_12 0 3404757.528 2268778.429 0 14907.88683 3503495.452 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11063.78248 0 0 0 0 0 0 0 0 0 1822432.345 0 0 0 0 2377031.471 0 0 0 0 0 0 0 0 0 90597.71078 1772705.411 99129.72279 117394.6309 182133.579 106257.8648 125635.7196 87357.58303 0 131665.8608 519323.0592 125934.6372 130821.94 0 128339.5336 96563.89753 140122.1007 149647.1448 87833.07056 101310.6047 99080.36663 83901.95654 109385.0295 112362.7354 134212.9168 1179806.174 102605.8564 95628.73729 98825.93909 145907.199 81503.31659 118631.6631 545579.8421 1000900.863 150776.4277 190727.2863 82868.25777 98739.7396 654065.0335 4446663.069 130702.0253 960121.898 123207.5355 101115.0918 87190.39772 4206046.219 184853.034 0 71526.61221 74426.43751 72577.1539 89041.48823 1801179.871 2222603.605 56439.95289 63375.79839 64967.43441 127393.3118 63107.14316 59323.95471 0 65095.05425 669563.6382 98512.87493 65138.74082 65858.02133 66671.55476 601080.8067 61560.05369 65798.16728 78611.74883 79878.65946 98326.43301 1516969.817 67432.45791 63374.25044 64416.36441 1307389.501 97807.69795 2586259.929 100564.2519 683863.0793 1609984.723 107166.2563 92126.37949 61942.3972 110881.335 96546.29115 1248551.426 3467295.997 91668.18645 83555.89937 65892.07622 1351446.206 147342.4243 110079.7445 94427.48926 100381.2159 135335.9628 104939.283 186832.7522 97520.11403 97918.37697 104703.1948 89598.11633 1653566.463 0 119628.055 1992313.006 93239.87439 0 148973.6423 1229708.39 0 0 98446.2058 136991.1888 121533.2823 123316.7699 109871.7 1104097.955 92215.30385 103872.321 113165.1953 173087.0285 0 1828591.286 186986.2312 169579.1842 162236.5374 101491.2216 1625627.187 101226.2202 115826.7309 0 149652.9937 1126578.941 1449646.273 1390327.703 174507.6881 115877.6008 - - - - - 546.4891 12 4 546.6153_55.5 39319203.32 33155403.02 33556272.04 57705160.62 64749727.34 62376301.33 47712604.04 51671953.69 52550814.67 57637159.43 56249214.19 55676525.37 53476122.82 57513870.38 50194333.6 62273726.36 53436744.84 55772699.21 57316918.4 49740184.82 48872468 63708222.61 56668994.78 72743841.65 56013513.51 53009699.02 45574730.42 48450333.2 57597116.36 57240427.43 53698145.51 72484797.58 49286561.78 55402834.46 52670686.67 52278310.71 49810539.92 53171845.98 45202563.67 49815021.87 56858699.43 60658714.64 79866089.28 62166335.25 58037996.22 59896106.33 29876707.39 29160525.97 28614685.29 22925124.93 27631306.92 26941025.23 41741810.33 42567030.38 61871665.39 53732406.93 59457504.13 54006699.91 57304980.96 56615608.28 55725270.14 56174687.52 68984816.67 49292378.43 53552586.34 44158628.25 46994781.05 50813993.19 51886654.14 52107964.34 51512082.01 60621501.95 36205823.86 37562425.05 54233199.07 68734884.62 61282035.93 55903699.78 62732574.02 64671981.35 66902204.48 67881713.19 60929281.8 68258537.93 62585767.2 67419022.89 59522447.86 59078065.65 57637249.19 66534060.91 55647998.13 55773905.69 56247689.98 55647008.13 24369109.65 23883839.71 19133789.38 21694800.81 27127134.47 28634583.03 34953720.7 35224840.17 58246954.13 51582812.14 53471323.63 55214137.94 51855361.05 65832584.51 62923083.19 53388706.51 64940142.86 53237379 77281252.21 63980833.23 56795093.61 59449448.39 57380919.78 59199587.37 58718891.98 58393049.32 34533109.49 34185338.06 55904667.94 55057170.13 54680013.81 56271913.92 53552265.58 59907112.09 76527371.16 63885131.33 67296570.2 56922023.15 65191384.78 54592191.31 67220013.67 54873234.09 57125513.21 54949648.97 68556565.41 58473375.14 48014321.67 52907083.76 28280481.34 28125831.44 25294911.27 26847619.79 33577850.13 33789806.13 41154735.56 42064770.59 64150798.68 50200876.56 48868808.43 49598888.43 59517249.91 59782856.92 60223235.99 57258406.55 53432730.23 57311924.52 67179240.43 73258775.48 48966411.57 69227568.31 61245715.85 56942127.66 56073482.86 39451410.75 38597069.94 68952449.11 63245289.37 56186320.71 42482172.21 55964411.38 61455678.61 76396285.33 57057739.55 46881945.42 83147146.1 68698414.05 52882272.64 52957290.44 55503150.21 57099653.99 64633154.11 49137780.53 46406424.69 29328572.66 28209377.75 24639460.26 46223313.35 - - - - - 546.6153 55.5 4 546.7872_58.7 0 3795627.347 0 2848009.29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3544215.584 0 2859489.774 2832751.833 1738335.012 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3826421.444 4264980.398 7944664.993 4955166.936 3296357.173 1916341.866 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2747346.08 5111857.348 4382215.502 4136225.872 1698422.022 0 0 0 0 0 0 0 0 0 4296116.236 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4882617.944 5579009.76 5934226.057 0 - - - - - 546.7872 58.7 4 546.8315_66.2 16677706.6 9444147.706 10340806.52 12394318.65 29053479.18 29359944.8 27294162.65 31407062.58 32352720.18 38247463.04 35170694.79 33108801.19 29699227.29 32154595.07 30154162.12 36960960 29495453.89 28279608.99 35198452.86 28822576.55 27059412.57 43490988.49 19048716.79 31632306.71 26615499.99 28060303.24 28019921.49 26674672.05 37134175.67 0 33254811.25 31764770.97 31545517.39 36396311.81 36922758.39 22130149.82 28943713.62 34545475.14 28301090.8 31036327.62 35509177.88 38111050.46 39295543.48 39194706.9 27715662.53 28150556.34 11373084.93 11197207.79 9684560.353 8134175.408 9853052.498 8928476.113 21241053.43 22561860.94 34826946.45 31942360.88 30821881.95 31721322.78 33432463.35 29170239.49 32030611.91 34584103.12 43401730.83 32265022.38 31290383.6 28032017.79 29196054.36 28050867.24 32002480.19 30976119.88 31668738.37 35582643.2 18050062.22 18133892.53 30237506.07 38310921.33 36433804.81 29135746.18 32458739.55 33923463.71 35665733.59 34546397.84 32554365.29 35570463.63 35867655.04 33290869.21 34327124.48 34598798.34 31710850.9 34520175.8 30087426.98 30126881.77 23757837.61 23799362.26 9155618.528 8783602.668 9290367.374 8019428.34 10609170.52 10450221.81 18328591.74 18925073.73 35899858.07 31707554.32 31021298.8 34003021.44 31510553.88 38629392.81 38528859.42 25164619.75 36626776.89 25433044.78 42556245.6 33433282.66 28817644.99 31425644.05 32181340.42 33735109.76 32610797.77 36164620.04 18820916.01 18650556.51 30390546.03 31882448.31 33438095.73 32814994.55 31116922.63 31732432.01 39965511.72 30946951.44 35125807.67 30919671.8 32464920.84 28355552.02 35625132.59 31483358.83 30655208.12 30356986.32 38083268.56 30451811.08 23680602.8 22264288.95 11283786.59 11179784.48 7767174.184 9816703.915 14228829.76 14634358.79 21311094.17 21129987.29 37991160.97 28678752.4 25323619.44 28337250.86 32423750.76 35352284.49 19705833.48 22852982.72 28350983.63 30567216.57 41002184.16 40583408.91 34307519.22 34267469.54 32804158.46 32045788.14 31204314.36 19906823.9 21081756.36 37249603.63 33322279.49 31202489.1 24377881.66 29679197.27 36265854.11 38748919.84 34955657.41 29363830.2 27487723.66 29393237.16 32844535.18 30864404.28 37174395.17 32845533.02 36856481.4 25780156.24 26954117.81 14553755.77 15459948.97 9819547.048 18637827.32 - - - - - 546.8315 66.2 4 546.9102_69.3 0 0 0 0 298436.719 494586.4624 323028.8532 0 158687.5901 369780.4146 1452681.879 235316.8542 351032.1752 290042.49 0 1580285.198 561859.9358 0 231553.4563 334508.9154 473237.9376 648114.7544 134539.7804 405464.5488 853987.8063 383241.2055 344492.1854 337685.6546 260760.9797 0 206799.9205 252446.7802 366081.2014 0 0 0 295921.4313 136448.402 0 164103.9451 217841.5664 726913.8101 382118.3763 309525.8992 100402.6583 0 0 0 0 0 0 0 241016.9718 0 103902.5511 415629.0137 107082.5707 196233.8812 89599.0172 543150.9434 139470.9911 993638.5288 0 1144820.538 168857.0064 1166442.639 203407.9319 466833.7513 454619.3172 214604.8515 912417.9327 667667.191 780856.0936 0 179458.1639 390802.9707 1124101.583 359429.1155 121544.0569 549247.1824 0 0 372768.878 242106.253 562647.8975 280003.0152 246609.8606 931553.4316 183933.2615 350074.8638 540817.7056 230667.4894 494473.443 690817.3662 0 0 0 0 0 0 96711.93649 96160.34525 331621.3105 550013.8606 0 226194.0402 217026.715 0 224799.6054 415231.9349 0 286595.4024 0 1334012.311 242239.5869 0 468474.1278 229328.715 193090.6859 213688.5272 159142.6696 86549.92865 264398.098 854278.5593 481958.1091 765923.9471 197961.3578 0 0 134063.1495 200954.1948 774269.0376 179913.8682 188653.2556 0 245605.2027 981212.7357 867460.5291 297983.0339 285811.658 835203.3522 172299.9391 0 0 0 0 0 699833.9282 96737.90462 161386.8723 202609.0965 364679.6493 206256.3835 330168.4205 1218565.341 333056.6405 0 0 148542.079 173991.7252 524898.6401 731475.6026 0 507670.3062 1671247.868 132749.5592 339426.3906 106022.8361 132442.295 939446.9002 974259.0119 264822.2853 114430.9637 662490.4762 213706.0254 209830.2844 0 357953.1791 0 210282.5659 362368.7862 215986.0983 419463.9357 291233.9269 174384.1811 279873.7654 146025.2563 0 0 0 0 - - - - - 546.9102 69.3 4 546.9759_83.8 0 0 0 0 1441998.802 1286212.894 374531.9442 898758.5351 934071.3633 2463779.298 2955962.138 3413076.858 2136370.924 1752251.546 645943.003 2184631.832 1244127.676 186907.9109 1260868.222 1818355.208 2453678.059 2301051.901 717271.8762 1130007.303 1123931.233 1679487.119 560398.0631 2556966.645 2605406.613 1065950.708 1094979.542 989271.4608 1312781.617 2036441.329 1013915.725 869439.2706 3409296.397 2241483.327 1061795.266 1254195.197 1170462.835 2655729.15 3010436.796 2430963.107 1122517.392 1140300.119 0 0 0 0 0 0 583435.9239 665305.2816 1113628.673 1287639.251 1482152.416 1009285.671 1000384.961 4133734.836 1618236.024 1671509.28 2892139.509 1388660.812 1208860.079 1012552.793 1123428.84 1704924.586 2136960.696 2168473.243 876882.1679 1119450.779 682263.9599 0 1894473.164 2659010.004 972207.8335 1428073.163 1467186.362 1343604.487 1507130.32 1186929.624 1882830.548 3428252.219 893021.6694 4116709.856 1403294.162 1088050.065 1490787.922 2300498.911 747960.6656 1141624.87 1035838.824 1016191.36 0 0 0 0 0 0 326521.9985 479222.4805 2038046.852 862614.5352 2272860.099 630653.0919 1378367.524 826978.8854 1230469.055 960956.8859 1558747.506 2119246.492 1411630.634 2192340.798 969882.1942 1473004.224 982426.3091 1513810.524 1353861.258 1612956.633 452968.5212 639686.3249 2255621.355 1212764.379 1703535.081 2273965.29 1045101.479 1635095.765 4076898.114 2205166.346 1474091.757 1241227.639 2497262.858 978792.5481 4341439.807 1583289.086 2542860 1679863.023 1914606.722 872476.5713 724363.6946 989814.9084 0 0 0 0 0 0 587214.7241 689351.4657 1487467.08 777814.2789 947650.5591 904871.6398 1744534.868 1552273.17 0 1186748.165 1277444.855 2354796.921 1922024.876 3039265.195 0 0 0 1169085.212 952799.1485 1005540.99 780340.4819 1481397.197 1313139.595 1638320.669 719297.0669 2241611.022 1885617.505 4495384.363 1507880.994 1104799.784 2245764.591 2363044.839 2457325.55 1737600.528 1504815.847 2504231.608 1896676.201 692907.8635 831599.0333 0 0 0 865980.9905 - - - - - 546.9759 83.8 4 547.0166_60.5 0 278336.8731 2095816.347 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1495841.564 808311.0119 1403205.891 1676348.959 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3327811.712 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1231221.356 875430.3423 1040671.785 1689386.345 688386.5289 865548.4645 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 651505.1632 456437.2933 1123558.55 580981.816 324291.2171 224507.0748 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5350887.612 10185838.85 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 702042.1814 1147557.431 620885.413 0 C07024;C18578;C19799 3-Keto-3-deoxy-ATP;Fluazinam;Bis(1L-myo-inositol)-31-phosphate 1-phosphate M+ACN+H;M+2ACN+H;M+2Na-H Multiple NA;NA;NA 547.0166 60.5 4;4;4 547.2348_100.3 0 0 0 0 0 0 0 265678.7341 0 0 430852.5105 0 0 0 0 0 0 0 0 794807.7725 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302535.4884 0 0 0 0 0 0 0 0 4968097.552 110867.3958 124264.9602 63103.463 0 0 0 0 0 4053371.529 14684.14667 124295.4754 0 0 0 0 23403.868 0 0 0 99805.63212 103571.4865 81952.84707 61617.23355 406050.7339 0 0 0 0 0 108129.3492 145359.2928 0 0 0 37503.97571 0 0 49122.64201 0 0 853149.885 462322.1687 0 0 0 0 0 0 109700.4 122294.9237 0 0 0 108620.3311 0 125888.5034 160612.1561 291332.4535 151596.2498 136541.2305 139143.962 104106.4668 0 119703.7373 98719.14508 125227.9379 0 0 107923.5601 108078.7265 107305.6654 207467.5117 171647.2575 100744.8978 152383.7192 0 0 138085.6903 119061.7363 0 128097.1308 126512.7711 162138.1437 118410.7763 110851.7716 107869.0671 160754.392 149493.3757 152955.4335 145309.7942 0 0 0 0 0 0 0 85671.02606 63429.60377 0 0 0 117663.4358 681338.5694 0 0 28538.76673 0 152253.3935 436064.0851 756023.6573 0 0 486179.5488 0 0 0 207904.249 68957.11226 0 24104.40944 0 230912.9794 1170239.928 198282.6791 0 678349.4841 128476.0412 120534.9285 255775.5995 420188.429 152199.5243 676231.5037 153572.5327 195941.3385 0 0 0 0 C09015;C09344;C09396;C09450;C09472;C09473;C09504;C09508;C09523;C09552;C09701;C19528;C20398 Methylripariochromene A;Artemisin;Dihydrogriesenin;Farinosin;Grosshemin;Helenalin;Mexicanin I;Microhelenin A;Parthenin;Stramonin B;Marasmic acid;Sudan Brown RR;CI 11285;4-2-(1-Naphthalenyl)diazenyl-13-benzenediamine;Pentalenolactone E 2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 547.2348 100.3 4;4;4;4;4;4;4;4;4;4;4;4;4 547.3589_35.5 28408951.51 35670055.84 40165916.91 40092096.09 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44346141.09 46079459.07 47469140.39 41000758.09 56101684.42 51663998.93 1599962.106 0 1753796.683 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2181204.946 0 1517398.947 0 0 0 0 0 0 0 0 0 0 0 0 0 1780839.454 0 0 0 0 0 0 1907108.017 49245374.34 52368279.32 41648861.6 48582879.58 57719318.04 53996473.88 2861277.253 2819342.375 2799466.993 2759192.896 3279425.189 0 2832499.043 0 0 0 0 0 0 0 0 0 0 0 2891706.046 0 2772089.998 0 0 0 0 0 0 2754956.254 0 0 0 0 0 0 0 2782912.573 0 0 0 0 0 0 50370544.97 52507777.12 47535311.13 41037273.24 51053706.36 47506299.28 1761727.38 1658042.917 1705406.45 1615621.629 1686027.137 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1631406.361 0 0 1751270.86 0 0 0 0 0 2643213.032 0 0 0 0 0 0 0 0 0 46189175.93 54950636.05 43491415.93 54312795.4 C12066 Valnemulin M+H-H2O Unique NA 547.3589 35.5 4 547.3797_25.5 0 0 0 0 0 0 457383.5957 421068.0196 648346.3082 434396.9628 453350.9899 693047.5722 1109341.696 569615.7843 801907.8079 593416.355 577365.1552 1099986.047 824122.1163 499482.2813 408322.718 546891.0528 0 470052.6235 0 0 519573.9882 1032913.923 0 12165724.9 0 0 491967.2099 0 863993.5874 13140150.82 626186.466 0 256821.1364 756051.9026 547304.0267 312557.4422 91328.16761 73007.82374 0 0 0 0 0 0 0 0 0 0 617533.1196 2263558.68 0 598193.109 2442374.208 629418.0482 1364254.968 0 2165264.09 959699.8894 0 733522.0497 0 675455.754 476344.6764 0 1386068.18 216880.8971 0 0 0 1365615.75 4641921.871 417452.2413 658883.5713 0 1278286.379 0 1751749.138 1716048.436 869805.4858 0 0 0 9312738.102 0 0 0 0 0 0 0 0 0 0 0 0 0 960399.2198 808926.2918 0 738726.8471 658467.8122 0 1303514.509 4098348.858 0 1680471.099 1485875.349 560627.4701 0 1572573.114 1530050.004 1357104.259 1031713.974 0 0 0 534826.2097 4214685.264 933512.6359 1228551.246 0 957831.3606 984978.469 1018704.889 7596014.914 1111447.287 1677812.114 2181288.926 0 0 0 2497886.026 0 1134385.505 0 0 0 0 0 0 0 0 0 0 559476.677 384160.3351 587296.0873 0 477496.4345 227103.6125 0 13707422.95 1034020.607 52290.26141 620064.3203 3696968.565 0 0 0 663428.6502 1085183.272 0 0 588829.1214 280820.4548 2144819.173 0 569509.7935 0 648457.5884 285559.643 1330099.394 502051.5139 1337772.476 484895.6066 1400168.051 549021.4899 140945.1847 288137.3882 0 0 0 0 0 0 C19994 Virol B;(8S9Z)-9-Heptadecene-46-diyne-18-diol 2M+Na Unique NA 547.3797 25.5 4 547.3898_28.1 0 0 0 0 0 1701098.257 3094963.87 5031617.175 5364765.251 4109393.009 6794218.068 6035384.993 6022983.171 4614057.509 4284063.719 4546537.556 4056929.243 4444881.939 5157155.097 3943676.761 4964332.48 3800947.896 1829468.357 9307930.676 1707657.412 1747358.744 6070258.078 9138630.998 3213843.949 0 5173444.638 7309628.87 1801674.658 4891710.644 3672087.968 0 5356274.324 3069376.202 3997506.212 6544975.682 4463057.024 5418174.28 3852014.076 4444411.924 0 0 0 0 0 0 0 0 0 0 5634195.966 1334132.545 0 7553021.108 5158611.558 3205722.56 4297662.492 4837274.433 7500715.547 2901198.486 4299058.86 8149404.552 6019476.99 2643868.78 5996518.44 4811481.331 10232685.6 8079551.763 0 0 6113084.969 6571436.039 7756109.5 3833858.283 5356958.757 1552609.829 3404527.099 5808234.298 8298979.455 0 5823623.456 0 4946911.527 5664087.656 3599344.209 3766608.2 4196895.35 5740351.668 0 0 0 0 0 0 0 0 0 0 4444951.658 6212347.319 0 3635606.304 6047164.263 10545122.51 11371199.4 5381819.265 4327515.405 2840110.958 6186002.92 6805488.964 8501360.416 3994469.443 5524989.889 9321057.55 4903684.278 5554975.425 0 0 3748950.327 3871982.344 5253583.811 0 5112853.967 4846270.517 6663107.336 3542642.962 3862907.049 5008638.662 7739163.856 9541105.406 3593831.566 3678040.82 2880971.822 4910018.12 5556093.643 6377034.54 0 0 0 0 0 0 0 0 0 0 6459522.592 3358347.842 1579415.218 2204622.447 4777653.044 1072319.52 0 0 8109905.025 3240867.127 7213942.369 6079748.938 0 1842668.596 5162575.254 6152405.82 8077998.923 0 0 6043293.555 3406772.004 6581542.852 5539841.994 6560536.256 7790990.028 7223957.173 7020950.91 9630726.598 7125543.293 3501273.067 4375009.937 5532309.572 7419094.578 2329750.844 1304915.775 0 0 0 0 0 0 C05800;C08583;C15968;C16347;C19921 2-Hexaprenylphenol;Canthaxanthin;Adonixanthin;4-Ketozeaxanthin;Deinoxanthin;Diadinoxanthin;Diadinoxanthin A M+2Na-H;M+H-H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple NA;InChIKey=FDSDTBUPSURDBL-DKLMTRRASA-N;NA;NA;NA 547.3898 28.1 4;4;4;4;4 547.3998_21.5 0 0 0 0 3719159.947 2886394.94 2711073.371 0 0 0 0 0 0 0 0 0 0 0 0 2391869.643 0 0 5357837.625 0 2739106.334 2856524.902 0 0 1613524.077 0 0 0 1186346.074 0 0 0 0 1607790.295 1576929.486 1565351.618 1938270.51 3944638.444 1569956.507 2428425.433 7446991.067 7174769.652 0 0 0 2116144.64 855703.3074 1166562.417 2179484.749 2230102.959 1432699.027 4355751.864 1789453.532 1462136.722 1632828.218 1390237.037 1512344.686 1229929.012 2751562.269 10447261.77 1176109.601 1841039.039 4412676.743 15839195.81 2264745.811 1799576.176 1357266.762 1773562.028 1769257.416 1850618.886 1784281.156 1383996.169 1523468.597 2973348.736 1774956.911 1638827.5 1589286.808 3256457.576 1132271.731 1665544.554 1800504.515 1331478.76 1732783.779 2188556.004 6292825.925 1644702.781 1327200.278 3196224.599 1965277.259 1646341.152 711648.0981 702836.7201 2606942.407 2483041.706 791040.4261 1813454.334 3214837.92 3173295.891 1388779.237 1026089.692 2189232.463 2617214.794 669924.4496 248726.2873 264777.6025 1729804.611 596742.5316 2559870.259 2036638.641 2327534.49 798958.9048 16084207.36 2230892.303 1420004.872 551405.86 1548101.937 3750203.719 3506148.024 3043613.684 1895676.281 1312301.993 1586466.026 2492716.728 1189033.082 832552.6827 1764422.117 2537903.264 2274812.682 683371.1475 762607.8224 2340571.611 2413270.799 3434883.417 2965323.331 7870499.753 2337321.794 3294672.16 2493278.567 133702.2825 507140.3393 1673143.128 4692670.002 0 0 4732921.211 4701374.767 485163.5702 1232561.75 1310647.926 2551114.316 1272666.21 1199569.486 0 0 990038.2952 8749298.885 2402144.908 1873738.499 852281.0486 3004096.87 8219830.492 1777997.532 279577.2182 4561703.249 4354444.822 901980.3709 1038850.79 0 2015607.567 1078376.431 1351029.532 0 1399084.167 2794754.532 2677981.103 677588.1297 471184.0326 0 1567953.743 4694652.13 5935516.663 7783429.707 8097068.168 0 0 4064196.201 3210008.808 C09860;C09891;C09903;C15968;C16347;C19921 Cernuine;Oxolucidine B;Serratanine B;Spirolucidine;Adonixanthin;4-Ketozeaxanthin;Deinoxanthin;Diadinoxanthin;Diadinoxanthin A 2M+Na;M+ACN+Na;M+ACN+Na;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple NA;NA;NA;NA;NA;NA 547.3998 21.5 4;4;4;4;4;4 547.4002_227 0 0 0 0 709845.7663 162747.2669 284916.6579 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192253.4033 0 317980.0982 245016.5636 0 0 225898.4801 0 0 0 192440.6742 0 0 0 0 687449.1764 581375.8054 519069.842 352888.4102 1002563.713 724217.5442 552143.8269 1053287.139 584064.6616 0 614287.6154 597813.0466 696470.0149 441502.8413 201964.258 772752.3656 358007.3267 315991.4134 826886.7445 460157.7479 162120.7997 644667.5776 274833.9122 343283.291 810342.3747 403775.5488 1056243.528 467381.2315 415845.2303 609433.9021 672998.9314 347355.5107 279626.9479 573423.7466 209117.0672 512971.8295 379884.1716 495676.9354 287396.4379 233050.0359 1092531.377 314959.1298 532358.8101 248950.2057 537043.958 551640.0918 441943.7743 219110.6108 521293.1112 311399.7683 606412.4163 978585.8412 635066.8083 784332.6427 447929.2055 1001714.185 534589.4308 613702.1962 430472.9487 1081892.07 391536.2048 287584.4627 241791.2398 628036.776 665900.4308 515212.2755 388839.0972 355183.9977 862897.0162 444902.6144 916915.6526 341146.1497 479601.7975 431238.0718 409579.8451 381721.5581 309448.3817 782063.2 1541972.544 687756.2133 531819.9753 555564.4166 601667.8052 302329.8662 563361.8469 553514.6538 376614.4007 868396.6813 263292.919 563241.1003 539288.363 463032.1768 242592.5284 296381.3883 518343.5501 286053.1617 310694.5776 219897.3783 532629.726 759993.9142 489150.5414 780865.8235 377790.6221 791772.0715 641215.7285 251089.0521 714894.0891 980414.3603 620767.8334 540460.0289 549863.7902 544981.5463 817998.2686 831626.7533 1022366.782 717976.3678 457898.3932 532940.5253 689968.9002 0 0 432754.0357 573918.1226 475101.7595 521761.8426 433519.2233 352673.0834 0 903355.0758 392982.31 1161917.031 701426.6827 338321.8102 270767.2988 235856.7843 381150.9477 160706.4843 211418.1889 266538.4022 244006.7664 279408.3764 493431.5406 208691.2901 384942.165 268897.0629 192042.7849 203173.0591 814590.3127 807790.7598 589707.6279 1082821.942 263476.3165 639675.5114 810324.6925 C09860;C09891;C09903 Cernuine;Oxolucidine B;Serratanine B;Spirolucidine 2M+Na;M+ACN+Na;M+ACN+Na Multiple NA;NA;NA 547.4002 227 4;4;4 547.722_24.5 0 0 0 0 0 0 0 0 206014.2902 2425897.887 462940.046 0 873092.7969 1178463.138 0 210162.361 672353.0866 225097.7492 1283136.543 462700.9634 270742.9608 765571.2231 230383.0305 535596.074 0 0 269189.8018 1132603.681 0 6450982.18 0 201090.8942 0 0 611539.0489 5883371.951 0 0 946369.4864 952944.0075 830917.0429 1321166.484 0 0 0 0 0 0 0 0 0 0 0 0 1227678.309 759513.9789 0 0 1388614.797 0 0 0 170597.3952 0 1128292.794 1049419.875 631331.7219 706402.1583 4207972.352 1094535.471 598379.7229 2663732.511 0 0 2890855.217 2663751.754 0 75578.08929 0 663017.2957 203033.4167 1618970.202 0 1229459.999 291762.6445 79157.14803 844562.5915 1498424.98 0 1994273.209 0 2345809.185 0 0 0 0 0 0 0 0 0 0 764101.948 0 894421.7826 2100620.888 0 1620440.998 2346489.382 0 0 361478.6234 1585563.123 1004692.914 1231557.983 725351.1182 1881885.045 1834978.566 1749089.964 0 0 0 261139.3615 90210.11777 464972.5971 998672.7774 1874833.013 0 2487061.944 651425.2335 0 1781612.7 3476813.771 1240604.487 0 1722937.735 0 0 0 3527340.636 0 0 0 0 0 0 0 0 0 0 664796.035 492543.9563 347414.5538 273175.1918 455955.8493 0 6157775.988 7570299.371 459415.5623 750504.5757 798082.2291 716542.0439 0 662292.2711 560433.4096 650009.4612 658668.3829 0 0 301708.2766 344412.8614 724124.5559 1389550.828 732399.6245 614715.1088 578220.6934 258866.04 0 775430.2266 1257828.29 527786.9809 428740.8323 1676826.729 687163.1561 324273.0955 0 0 0 0 0 0 - - - - - 547.722 24.5 4 547.8354_66.4 0 0 0 0 1860359.229 968050.4836 1522459.913 1222989.211 613562.166 1962731.563 1521619.693 1431160.798 1447258.063 2100095.435 1252153.736 1834190.505 1227514.408 1162290.885 1621845.591 1422232.661 1211194.642 1783411.578 996605.4174 1130142.074 1283071.173 1333935.443 794318.754 1135974.505 1511083.252 0 1839686.645 1471472.032 1702679.045 1775837.41 1515831.627 0 688646.5002 1222823.267 1424012.667 971997.9237 1681768.382 1561490.667 1464406.195 1645487.56 1037002.671 1579390.29 0 269518.6815 0 0 0 0 1261530.018 1401745.154 2078269.938 2150769.348 2031854.368 1489455.227 1455232.423 501586.5533 808036.5154 1322561.32 1181974.114 2075004.231 1524812.773 1347851.602 1326047.275 1181883.354 675742.234 1265658.423 1179782.087 1359046.954 1311567.921 720661.447 1267740.207 1654685.513 2287991.295 1050770.382 1452970.543 1506386.535 1697606.574 1679465.922 939599.9627 2079760.117 1293744.692 1836471.71 1355875.096 2129019.192 1512074.021 1440791.083 1602160.968 1528919.32 1182386.099 602809.4553 0 0 0 0 0 1430607.768 952236.1881 1499590.588 1767015.57 855602.1755 2081183.674 1726086.404 1168490.967 2265785.2 1190546.272 484879.1833 2036352.491 1721680.574 1510586.2 1644389.253 1269130.636 1482144.469 1859493.207 1779267.609 1352593.912 1080699.02 896726.8508 1261683.947 1404612.848 1666505.695 1137814.935 1365990.564 1379605.284 1261806.549 1420488.025 1449647.06 1632872.173 1227797.701 1251369.022 2188290.196 1742425.507 1040891.581 1056455.185 1282293.527 1912356.954 1601766.543 967567.0114 954815.7368 0 0 0 0 0 0 1367622.401 1373978.167 1863320.565 1454409.36 1008928.052 1645437.719 1239800.859 1891891.05 2110631.627 0 996003.023 1578771.652 1513593.121 1553757.146 1342517.981 1160425.931 0 1596409.93 1030777.768 1096256.638 1124973.819 1482338.283 1157174.3 1074497.239 1243639.008 1335569.686 1476688.208 1821512.42 2624337.349 1274854.567 1355278.545 1148547.281 1202774.635 880438.2273 1753155.739 1228581.673 1653340.876 1384511.167 1324690.921 0 0 0 678877.6701 - - - - - 547.8354 66.4 4 548.011_71.8 0 0 0 0 374631.0284 745702.478 191609.0278 0 422371.7927 330519.1396 0 841504.0598 1358372.093 78552.30015 0 237074.1012 244612.2087 146996.8459 0 0 333274.3995 195650.6303 363286.8705 943343.0162 682505.9005 631690.5527 405607.3076 0 176548.8663 1096911.654 0 466685.5209 710216.9945 0 269138.3862 1055221.253 1361264.247 388899.0107 92079.91298 617468.3966 0 636738.287 362721.049 561994.2528 858994.3199 772846.437 0 0 0 0 0 0 0 164469.3443 0 0 0 0 375668.4366 419075.2166 333939.7369 376381.1559 819563.1368 408584.8106 0 0 0 462251.3166 596899.4606 479428.074 0 998898.7431 187018.2668 128189.2755 1176412.635 264143.2699 413591.639 132005.0324 0 755834.8823 447866.4436 315483.5797 521949.9664 1142687.519 0 518688.3863 557134.025 363108.6442 0 539169.2048 0 491710.0566 528197.561 468654.8887 0 0 0 0 0 0 114530.2512 143832.0216 477667.4075 324168.2962 596562.6527 0 374746.6102 0 0 1883072.967 867889.4428 0 958143.0865 308674.8109 351297.1052 0 296190.1756 617663.9996 317171.064 325532.5638 98868.19369 119307.6285 0 787687.0314 618839.9963 389460.3396 280226.5358 0 799345.889 294736.6536 567939.1809 385974.1877 806346.782 0 602867.6402 0 0 0 0 0 550990.9534 509215.0072 0 0 0 0 0 0 40355.83339 9753.172803 479528.8488 0 163680.5117 267157.7877 490984.7654 216168.7412 0 0 0 811500.533 721236.8718 318171.0443 997811.2098 211801.8859 0 1113179.98 0 0 156499.3286 551466.6544 477704.8804 314035.2114 0 808860.3952 574805.2429 1135945.732 0 0 112777.0214 548708.7485 0 756065.6405 432013.1387 230106.4038 1024605.695 620742.1637 650650.7314 0 0 0 0 - - - - - 548.011 71.8 4 548.0497_26.1 0 0 0 0 0 0 870593.8595 1645732.866 1911467.391 1383096.947 1614344.985 2214423.279 3184594.283 2426406.446 1669664.616 1959778.179 1860451.37 1578290.072 2714168.368 2826816.739 1668495.707 1584678.364 0 2500795.721 0 0 1582506.129 4331594.566 1595829.382 2985156.223 3029524.517 0 0 1556987.982 2253459.6 2616230.733 2956865.104 1123832.43 1600353.104 1576495.39 2898895.384 2485998.046 2146650.549 1620652.175 0 0 0 0 79848.92656 0 0 0 0 0 2964664.714 2441482.891 0 1685140.419 2106904.023 1947287.406 1278984.455 2231854.577 1937540.489 1350614.712 1456321.625 2211727.039 2736096.533 2807301.085 1880333.154 925456.8595 4741919.659 3304532.408 0 0 1370802.161 2211954.026 2136503.815 871215.5366 2179034.662 682880.4929 2416372.62 2759052.964 3255248.292 1706514.273 3751073.185 2393777.343 1339954.365 1047124.549 2021198.496 1262835.93 1123351.914 1299457.957 0 0 0 0 0 0 0 0 0 0 2083728.339 3630712.265 1156712.818 1064780.246 2617319.605 3279503.773 3832011.514 3561580.132 2002673.285 1272825.873 2989827.843 2405634.771 1379380.609 897826.5049 2036206.739 2892966.595 1583793.598 1435177.627 0 0 1955852.078 1128103.891 2235469.112 1983048.12 1940555.795 1787669.02 1398814.255 1390780.483 1091198.113 2406989.232 3771417.533 3238243.876 1644116.203 3014927.202 1749031.965 1770832.288 2275173.003 2167816.93 0 0 0 0 0 0 0 0 0 0 2037966.426 1127277.112 1260038.822 749545.7159 2437427.515 1005657.115 6662494.495 0 2363134.044 0 1992479.585 2057816.385 0 1878856.222 2078973.481 1608569.183 2819108.762 0 0 2044673.917 1940252.459 2723868.022 1733292.468 2181105.419 2182525.45 2407140.199 2025903.274 4568831.99 1472066.723 2923549.375 2118363.447 2982003.393 2174853.859 1271346.83 806500.184 0 0 0 0 0 0 - - - - - 548.0497 26.1 4 548.301_25.2 17435492.67 11421287.32 0 0 10844502.75 10010221.03 17842929.13 30193258.15 26304850.81 31840574.22 31439218.48 17462384.7 21560452.6 28755521.15 19072314.59 36461756.15 19700599.16 18880095.29 28899975.06 20058335.59 30840276.7 16332610.04 33929292.85 15341338.67 10478784.97 10491740.18 28033138.63 31281373.31 25154733.2 8193448.195 19726886.72 31803383.91 29410847.86 29200839.6 24410644.11 7691817.426 17436038.23 25342593.12 24717157.33 18799724 16576106.88 31942005 14162848.74 23201073.76 10000920.09 10415050.61 3790173.946 3032141.311 10542428.98 14975219.82 0 0 6908246.784 6860061.005 27254239.67 37961090.07 19955011.52 17111851.82 12367552.96 32276978.48 19314685.4 16495620.6 15082736.5 20526686.35 17953738.92 25649462.25 19240196.91 36190433.32 25762411.64 17151538.91 24972220.27 25259754.11 6880955.762 6540069.747 18185403.97 33838606.03 15459470.44 35845293.61 26083706.37 17703656.92 28923950.65 32498810.59 15329825.46 18421379.93 13293785.25 29536135.61 13745570.76 28097620.95 25883909.57 24626633.24 15329123.2 20828545.38 7009237.384 6402862.527 0 0 20978375.17 27457816.63 9338006.582 5793164.389 9882788.99 10304695.47 26298144.04 25970755.78 33539439.61 36665994.76 16491782.2 14929552.3 9910816.367 22660960.52 22582594.98 19604928.92 20058434.3 16706870.4 32837804.56 30403951.35 21309505.82 20518787.08 25947156.52 15673051.09 10748833.37 10410866.37 30389099.3 27067689.96 26668209.38 24395166.8 28689817.48 17470082.3 18451293.25 23148167.32 20084790.32 44369292.29 15474241.76 11979969.4 18132128.08 21970098.69 26735994.05 16458703.91 27860469.75 16927958.7 9576733.365 8993667.325 4951163.653 5197178.642 26956384.49 13597119.46 7161238.73 9162992.623 15932897.7 15819022.48 25696853.97 22459814.76 29651433.78 25034544.94 11228472.4 31767314.83 8240213.672 0 26348117.31 29970472.11 35251023.95 22778670.31 16739839.07 19013951.06 9473036.534 37959642.49 16984219.43 16669762.48 14794826.51 13580447.74 32405750.98 21655818.08 20968069.76 16908219.65 22051365.4 29813307.1 16831705.34 12017204.53 21554648.25 25424957.21 21339081.84 12874725.78 27428269.89 19680542.79 44772684.6 14037865.36 14530120.26 7948681.11 9011914.965 13299550.85 30038392.53 C12150;C19989 Stigmatellin Y;Taxine B M+ACN+Na;M+H-2H2O Multiple NA;NA 548.301 25.2 4;4 548.3124_44.5 0 3902043.173 11863509.35 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6449782.934 4443596.555 5190078.18 4018932.393 0 13800816.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5793333.982 8237087.817 6028440.388 6018695.416 5176536.475 3530649.47 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7533154.288 3473596.227 11150155.54 9663807.033 7396072.135 7684540.354 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6724882.713 4541017.404 9082950.164 1529622.313 C13764 Gallopamil M+ACN+Na Unique NA 548.3124 44.5 4 548.3648_31.5 0 4120409.618 0 0 0 0 0 1587137.534 0 0 2672234.806 2150220.231 0 0 967075.6072 1926725.91 0 1128571.21 1923284.847 0 0 1368416.811 0 4071740.926 0 0 2201929.529 7257035.529 1054757.648 21169152.88 1657971.961 1822152.618 0 1139493.187 0 5551287.916 2160173.701 0 1114952.416 1189933.954 1957277.57 1413354.659 914560.7163 0 0 0 0 0 0 0 0 0 0 0 1650130.355 1092928.168 0 2529341.455 0 0 1778009.845 1619540.198 2594246.043 0 7211935.56 2826252.341 1983432.912 1955893.532 2591281.489 7463067.388 3748132.774 2977981.353 0 0 2640278.464 3236006.492 3408368.94 1130460.698 2535138.207 1636013.849 1209182.299 14975106.43 3088391.134 1062033.939 2242929.711 0 1608126.28 2434851.003 1180303.067 0 1532160.539 9142947.024 0 0 4174955.171 6197258.942 2195023.071 2550175.767 5639743.985 4472457.108 0 0 14633831.35 0 2045514.46 1312326.804 2023447.25 5424097.925 4618055.349 0 0 2099567.235 2823057.725 4024055.448 3243727.704 3205033.55 2479833.865 4189423.037 0 2311150.439 0 0 2956871.572 1045519.524 1800327.988 0 1515870.258 0 1045913.141 0 855569.6958 1584228.74 0 3519281.535 11811173.96 0 0 677143.3578 2459640.234 11388525.84 0 0 4810071.543 2000681.281 3308843.994 2478159.926 2953557.133 1837817.847 0 0 2325421.517 1596738.533 698154.0265 1177121.215 2078578.26 0 9037767.85 16470136.65 2295691.961 1278532.626 12773360.67 2263044.222 4125964.393 0 1359859.394 1805413.239 7870897.226 0 0 2816401.332 13799444.5 1954957.471 2532334.054 636158.621 3768427.531 1997611.016 3140599.556 3670993.551 1274057.673 1161611.029 975664.5226 2214105.477 3039853.788 706960.6088 1274995.204 0 0 2108106.677 5074100.34 2220698.014 2413034.853 - - - - - 548.3648 31.5 4 548.3751_33.6 6636870.391 13361274.75 16171861.74 16485291.52 0 0 0 0 444359.5965 0 0 0 0 0 1380423.476 0 0 1405489.27 0 1616816.74 0 921255.7402 0 0 0 0 0 0 0 0 0 0 375433.9784 0 925455.0248 6527722.044 0 1483746.717 0 896286.9592 0 0 727631.7373 0 0 0 12090130.06 12175918.46 8325008.492 5286742.069 18309545.22 11531538.65 0 0 0 0 574314.2188 792506.4649 764558.304 0 0 0 0 814238.5441 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 803699.4222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12194325.09 11973733 10919064.77 4776950.552 16596323.93 10721428.89 0 0 0 0 298623.5692 0 0 0 0 902918.4424 0 0 0 0 0 0 0 0 0 0 0 0 0 1057320.445 0 0 0 0 1655601.093 0 0 0 3394020.082 0 8457316.051 0 0 0 0 0 0 0 6724097.455 7115121.448 14577181.09 5391985.093 7240155.654 15713844.61 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1415003.577 0 0 0 0 0 0 0 0 989607.8093 0 0 0 0 0 0 0 0 0 0 0 0 0 7801142.216 8971064.365 5720855.104 6660204.467 - - - - - 548.3751 33.6 4 548.3875_25.7 0 0 0 0 0 0 0 2941164.598 4183262.925 2549764.332 2671184.985 4636620.824 6302102.547 3831929.16 3696505.6 3551360.13 2629519.727 3396625.564 4319474.901 4010146.098 0 4040576.673 0 3988006.256 0 0 2923644.676 8387658.013 1665325.887 19406746.18 6325352.184 3486388.07 0 3180849.737 4095146.475 10764805.29 4507269.033 2595555.379 2162119.767 4243644.197 3948968.266 2473887.74 1792177.897 0 0 0 0 0 0 0 0 0 0 0 10224624.99 3415747.351 0 3781295.362 6970563.185 0 3919345.656 3403416.938 5728004.693 2138780.75 2776726.808 7143262.209 3095755.993 3098870.52 6131381.809 2249252.924 10303669.73 4510286.724 0 0 4169773.702 5276718.26 5665353.526 2147926.481 3285659.379 1775221.704 4899838.933 3187733.623 10069353.41 3210756.57 4650108.132 0 4282834.547 2817746.442 3123887.663 2482656.919 1597636.423 3806327.274 0 0 0 0 0 0 0 0 0 0 5408393.241 4073563.334 2130995.985 0 4351325.489 10331724.37 11340884.71 6506729.051 2263528.348 2107904.328 5060599.995 4836982.235 5344966.671 0 4754434.192 5146052.622 6218058.23 4529006.011 0 0 4422605.482 2448524.001 3306344.683 5382235.984 2955894.5 1936257.706 5809187.128 3250372.918 3341640.989 4174302.531 6381082.44 7450346.993 1469492.992 3411129.079 2968062.739 3975333.554 5637822.992 6288465.969 0 0 0 0 0 0 0 0 1158309.192 0 4279217.09 2398393.379 2867957.572 2069174.114 3747717.913 0 13935202.85 12798965.11 3568764.211 2659115.393 3005437.891 2972121.86 0 4232384.137 5041490.806 4222254.008 4102740.435 0 0 3832462.93 0 5561714.118 3368785.64 3570376.887 3892320.12 11097180.06 3480225.102 6726301.454 4208686.348 4303478.897 3602456.004 5394989.684 2835008.721 3082080.586 1830760.652 1191547.883 0 0 0 0 0 - - - - - 548.3875 25.7 4 548.4025_22 0 0 0 0 858754.5213 737676.5738 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1465130.793 0 632187.5267 702043.2686 0 0 0 0 0 0 0 0 0 0 0 0 979114.8575 1821603.364 440282.9881 3292272.005 1202111.752 0 2283792.008 2202041.712 0 0 11992202.34 7437223.873 15077673.94 0 893129.2321 957542.0117 2778967.055 2345863.617 510184.8852 541404.9099 2168627.836 0 597608.4166 841168.0956 1360303.146 3785364.987 1337979.562 1466837.142 2820701.159 6839364.316 1404855.395 975105.3127 1507726.403 1441120.748 705193.5345 564605.6443 701057.3773 0 1281528.178 1139191.562 1809537.511 6209077.365 0 1593992.314 2505752.526 1613769.218 671419.5392 14443723 617084.8368 412716.2983 1975703.418 1394638.941 1561333.768 1782536.413 587209.6993 731447.1401 10517667.79 9558491.297 12109338.69 5202423.874 15051987.8 9207498.475 649740.1749 810162.7548 9043311.881 1919994.148 1628222.901 707601.2633 2737093.851 4548362.608 3224612.521 2491503.614 308562.595 826509.1228 709266.0924 1866477.532 1343331.185 3628796.486 466922.4391 1745147.302 6181674.772 736509.0265 644278.2233 430911.2835 982113.2359 994008.6691 1086324.521 7572702.817 955984.5921 2560044.85 1738507.425 2360788.103 645618.3485 1814967.458 2354627.233 705659.5702 1236343.666 3682586.474 1230788.92 402200.9549 2445701.07 0 567075.8363 349374.752 6081182.091 6374581.263 14379251.35 14111783.49 9548926.381 0 1186462.432 1316302.881 0 1686857.08 0 1584190.089 0 0 0 0 0 2298988.977 2260905.418 562090.2683 2046111.482 2712156.668 0 1231908.903 0 676885.1038 649807.5347 802472.8947 0 2777192.385 0 1120658.186 918123.6467 3555469.853 0 2778265.351 1045375.09 0 1468717.417 0 1655900.726 1472959.919 1505961.592 2075852.689 2341033.747 7877339.955 10686341.58 9789215.952 7564078.782 C03640;C14758 Sphingosyl-phosphocholine;ICI 164384;N-n-Butyl-N-methyl-11-317beta-dihydroxyestra-135(10)-trien-7alpha-ylundecanamide M+2ACN+H;M+Na Multiple InChIKey=JLVSPVFPBBFMBE-HXSWCURESA-O;NA 548.4025 22 4;4 548.6112_55.6 78754208.65 68250337.01 65064946.51 69101248.04 155876712.9 142714024.3 112774112.4 139880869 132055343.3 150758969.6 143807474.3 146931834.8 137969543.6 155826307.5 134058098.1 168913663.8 144443671.6 125177576.5 159851257.5 133184999.4 127357402.7 176822757.5 99578429.48 135913963.1 149125905.8 145068792.7 124998313 127990606.8 162782151.1 160730819.6 132188177.7 146814259 125096598.1 156863516 143448720.9 118922895.5 144440741.1 140903618.2 108802887.4 136895623.2 142401587.2 168278089.9 171765620.4 164879046.7 130495346.5 145837675 65031476.7 70288667.22 58954315.28 53598146.14 68573032.13 68100814.69 112303686 100916404.3 154705964.8 141652559.7 134276779.4 137667835.5 141244479.4 140144013.9 143520160.2 146642996.9 169630664.5 143560428.8 142221252.2 123669213.1 133510903.5 115808933.2 139195458.3 139950797.6 147198660.4 150721112.4 97539679.74 97648669.37 146602881.2 176993862.9 153163134.2 136042545.9 141472299 153284880 145170680.1 153760177.5 151524270.3 157566045.4 150390595.5 153796251.6 138733424.2 149695601 142277864.2 161071004.5 136161457.6 136449669.5 131837352.3 121377131 65809531.87 63484682.27 35008172.26 46926839.88 71286320.88 69741777.52 94298476.9 92259641.26 154302427 139902483.4 133278200 142805723.2 144450490.1 164245662.7 168166582.1 121303643.8 143590033.5 123501233.4 174570215.8 152956047.5 123394415.2 142779686.8 138483257.1 142235458.9 142994283.6 140956881 92285321.86 92214639.16 144138688.6 141041375.8 132743511.7 143372612 137266219.6 154475414.7 185988386.9 145106500.8 163481929.2 141267421 157410027.7 138518746.2 157417207.8 137316555.9 144807406.4 132647199.5 162825251 148689525 119135879.9 122114245.4 65744313.44 62481003.55 61478506.82 58199149.66 80231943.59 78426194.06 97180210.78 96927232.49 153109920.6 118654560.5 118883713.6 122800074.4 138566314.9 144592683.3 147854909 147953508.6 126729858.2 128124934 163221458.5 173294699 152500446.4 145224626.5 144913305.5 131515251.1 137121195.9 93996877.19 92106645.66 162658820.7 160020276.6 151290520.2 105769046.3 139642372.1 160684640 195669151.8 145561342 126966310.8 213481517.2 139394129.4 141921977.4 137634531.5 144477598.6 149940466.9 161715329.4 124208086.7 116039055.4 77051307.2 75428998.41 65654420.41 116321519.1 - - - - - 548.6112 55.6 4 548.7285_24.7 0 0 0 0 0 0 713282.8153 988795.2516 2018398.055 840339.4753 1484105.785 1495676.182 2129695.231 1212453.679 1588169.59 718714.6009 1329494.594 713207.2014 0 1109117.886 1082497.753 1160997.83 0 949112.5332 0 0 853617.5791 1649501.28 623493.4278 0 1455181.07 606805.7553 0 1419023.716 1459785.485 0 665055.354 474787.2487 884513.736 1601773.163 1087178.878 820760.5732 1027064.683 917846.7081 0 0 0 0 0 0 0 0 0 0 1318630.046 514298.9392 0 518688.3324 1485537.886 1243645.721 1553132.154 1097130.467 1352510.532 750639.6995 1441271.592 1725201.137 989584.8962 785655.5242 848418.7217 1215072.727 2384394.839 802608.0504 0 0 1129897.373 1137478.35 1401050.404 670944.6821 1001515.959 639091.1367 871789.6869 534070.6863 2012397.37 1232754.888 1491185.453 1228177.032 940689.1556 884964.1834 1113128.045 1179976.884 845575.8115 1191354.843 0 0 0 0 0 0 0 0 0 0 1056952.931 1510668.686 799470.4215 676551.247 1141795.783 1851738.397 2207939.103 843652.0844 958236.935 605257.0946 1370810.807 1403071.337 1644513.967 763770.5288 1089212.204 1886859.508 1489929.392 1046456.273 0 0 1152507.166 821137.7775 1216169.957 1153705.598 896982.6406 734950.9333 1195308.996 1493031.42 605449.8121 1391909.128 2019862.554 1995279.6 939810.8797 652868.0598 1071347.01 1036990.48 1163366.309 1055963.25 0 0 0 0 0 0 0 0 0 0 1611233.879 916266.9456 1093495.703 611948.3525 1765436.405 665071.8596 0 0 1147461.377 825535.3367 1639443.593 1203411.769 159596.0349 481859.0674 659383.201 1906611.699 1776601.577 0 0 1141266.135 1207405.924 1189468.368 1410301.465 1155335.791 1473037.383 1699213.855 1279359.218 2209259.099 1064457.745 1286737.374 1544729.094 1045119.028 1268002.865 514754.7553 254666.613 0 0 0 0 0 0 - - - - - 548.7285 24.7 4 548.784_59 0 3380508.474 2132381.117 1659884.054 0 404047.1923 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2688609.365 2562891.052 3087238.664 3249741.849 3488589.522 3119307.09 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3062990.671 3305855.026 3055257.308 3431117.69 3322609.552 3148008.258 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1679701.025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2408661.27 3431314.392 3081756.199 2771101.917 3998574.247 2033454.717 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2153111.476 2389287.54 3552902.716 0 - - - - - 548.784 59 4 548.8217_61.9 560651.7583 0 2781267.073 4137214.104 1138470.866 48777.97181 212100.0582 265598.9847 746990.3107 483268.2805 1905510.17 455143.2359 1098044.031 496727.9786 905143.4899 345750.3577 795419.8029 289815.5729 3616920.12 76440.95865 176514.0847 1785694.127 459484.1232 324723.657 1858446.742 1168748.394 77206.96147 473851.2046 193888.226 0 290050.9 0 344904.8379 1196968.92 1189191.612 1227301.711 849988.5237 1879459.32 805768.6698 3430777.443 2313551.123 2629706.737 2114279.557 3238566.612 1005713.52 435427.9504 4833991.454 2999226.498 4734626.305 4576523.945 0 0 0 1091228.512 1160462.793 2245159.003 0 572530.5198 787462.2002 356235.5023 310521.9017 0 2226072.282 0 0 1227707.974 371611.7357 0 1657832.493 2683030.576 740982.0093 0 202283.4874 435142.0024 0 1971177.248 234235.0221 1530497.194 575300.8026 374721.7052 597713.8954 2033190.892 521267.6647 697926.0637 412227.2488 483703.1022 563360.9461 0 740757.0816 0 446634.7906 629072.9457 1491177.802 1890743.305 0 0 5053491.785 5560512.458 0 5543248.977 2283819.713 1190329.872 0 2360847.236 920360.0082 151521.5638 2750653.491 0 396786.1214 997395.4974 282296.7311 695869.2268 3351756.599 767640.1698 243882.2539 478652.374 259845.1833 303231.234 760210.8919 0 278368.1882 162086.1077 876727.5896 768109.4041 1075270.868 0 1002919.756 445633.8923 1055985.457 333015.6635 2146233.479 398551.7251 339193.7826 115802.9932 925750.6263 2259107.237 562211.5347 467369.6387 930081.2846 2090561.097 2377377.19 2169239.902 0 3074552.042 0 0 3793673.135 2474146.811 0 814096.0407 1785268.746 323351.1701 0 642247.6126 2506758.677 0 0 0 0 1484139.202 2698694.243 2983143.094 0 779760.9974 0 2081070.552 619506.4234 0 0 0 7678.701498 0 0 0 2447739.759 304672.3957 2807342.724 0 0 878948.6036 1842390.317 155486.932 4062738.546 1189883.211 0 1606775.212 1065590.594 3108066.298 2971290.62 3633427.182 0 - - - - - 548.8217 61.9 4 548.8282_66.3 9740925.639 5220152.593 6595497.681 6374438.359 18135789.87 19208378.83 18395340.73 25851625.32 15803864.94 26022998.46 24123954.51 12683955.06 19095119.19 21600443.48 19023287.47 21545963.39 13506984.68 10789624.49 17919407.5 28280991.86 22868248.31 32605110.16 13180490.02 21028630.66 19314674.06 17892460.77 19659410.49 18059304.53 26301458.23 14052657.1 23583435.63 16099001.91 22334056.2 21448941.53 8946235.333 9628807.179 15029588.73 18658286.34 15195871.01 24469710.06 24217538.62 25648434.66 20820686.17 27152103.56 18427443.91 17906533.51 6574747.648 6272741.736 5741974.989 6602447.048 5246467.763 7956229.294 13926171.21 14497707.52 24280021.42 23976587.51 19669643.93 26826872.66 17446237.37 14751031.99 23202281.9 16814392.45 26167584.57 16607519.93 17667338.11 20917588.37 18034334.55 17229535.79 16683214.71 20263069.2 19520169.65 17131725.92 12104727.19 13187246.9 17080385.44 23668024.76 28717822.44 18506849.58 21393978.67 24956377.92 8858216.953 20681727.51 20376555.38 21742383.71 21615255.38 28301685.12 27196697.29 28380249.17 15570326.92 19833180.29 18131759.77 14341351.99 14958977.41 14915619.42 5310772.697 5564518.544 5608070.31 6857149.225 8259149.785 7493765.229 11971751.09 11640614.84 19986543.7 20974483.12 25222304.91 27861681.15 12541382.11 25458618.1 31378843.61 14080037.61 21626051.55 28787109.05 29692547.74 30615976.89 17574063.36 17604226.93 16493699.17 30597358.16 20604984.46 16041663.11 12123343.62 11743529.78 11338435.45 15383714.56 19197075.55 19182007.21 18996769.6 18506607.15 23611368.68 17939462.32 20373489.94 23118298.12 19116076.34 17934260.64 25219443.83 17986881.69 18731631.13 17706923.77 21487734.4 11857847.06 14337689.5 15344632.62 7890843.548 7340353.689 6456061.919 5849021.36 7983634.412 8176397.438 12228882.41 12552058.6 27458806.52 19472689.29 20293787.54 24224508.74 16591607.02 17870586.01 31429692.11 16897983.01 17137716.34 17406267.85 24074334.18 25008614.85 19733685.3 19255679.6 16994104.02 17656220.21 17456514.54 12529117.93 11492979.68 34698425.78 22968413.27 19910027.83 17230656.33 23734701.38 31693531.87 22461356.59 16278512.08 16563043.73 19944610.97 20864591.24 18110083.73 14844070.39 12990840.22 20102407.29 22102244.98 15039407.89 15321170.83 7907784.571 8142417.329 6135626.13 10913134.62 - - - - - 548.8282 66.3 4 548.8854_26.1 0 0 0 0 0 0 0 0 0 0 0 0 1231653.925 129719.1983 0 742041.598 0 0 0 0 0 0 0 572945.7956 0 0 0 0 0 24904283.58 1743320.351 0 0 0 0 16956686.62 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4390271.201 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4998149.819 0 0 0 0 0 0 0 0 0 0 0 0 0 1054706.518 0 0 0 0 0 0 0 0 0 0 0 0 3453969.053 3148835.899 0 0 0 7018565.122 0 0 1885116.713 0 0 0 0 0 0 0 0 0 0 0 0 0 2364503.564 1400396.872 0 0 0 0 0 0 4403978.713 3238660.268 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1079889.153 0 19280074.19 25869564.87 0 0 0 0 0 0 1220213.481 881185.3871 737201.5527 0 0 0 0 2034052.483 302671.4208 0 0 983707.3024 0 2808028.832 0 0 0 1154026.599 0 0 0 0 0 0 0 0 0 - - - - - 548.8854 26.1 4 548.8995_26.2 0 0 0 0 0 0 0 2412329.619 2250591.541 1957500.637 0 0 4719846.034 2667846.955 4418658.75 1496630.074 2278706.873 0 1083298.851 2921525.088 1916183.542 1950302.204 0 2798703.784 0 0 1415359.48 6318027.724 811717.5764 0 2562471.047 1788545.001 0 3505613.056 0 0 3502664.104 1512650.388 1747197.559 1952412.64 2735414.414 1725092.512 1144227.732 5178114.116 0 0 0 0 0 0 0 0 0 0 4057814.98 2080621.847 0 0 2557192.225 2082967.195 4282206.867 3226608.55 0 0 2097025.491 4358741.117 3097114.567 1371703.48 2926551.146 1319711.494 8035746.652 0 0 0 1140997.578 2938892.278 1446630.689 4233564.749 0 1479118.905 0 0 3832544.019 2545015.225 2217292.831 2174917.231 0 0 1373521.383 1316066.878 1120454.816 2044240.806 0 0 0 0 0 0 0 0 0 0 1821460.517 3673376.544 0 567326.243 0 4084613.771 6089716.284 3856966.247 2897223.549 0 1861854.296 1176795.19 4533841.79 0 2190827.564 0 2520171.87 0 0 0 0 1906926.827 2867444.796 1819242.714 1808627.52 2979623.656 2583011.766 2691796.858 1792660.414 2844010.759 2742217.932 2887720.796 402216.8312 5802485.809 1667943.77 2191642.263 2027153.271 908181.491 0 0 0 0 0 0 0 0 0 0 1360996.989 1353553.523 2327046.48 952431.2333 4475693.89 1050039.2 0 0 3409575.953 1291903.342 3163126.027 1469732.844 0 3546704.092 7416440.348 2524864.362 2366545.509 0 0 1167137.606 1438235.23 4191368.723 2463395.449 1680871.08 1875679.084 3345718.228 2995259.856 5271452.642 1722097.901 3302834.35 1473921.271 4167840.344 0 2398815.763 934829.9546 0 0 0 0 0 0 - - - - - 548.8995 26.2 4 548.9319_71.1 0 0 0 0 1478391.278 1505694.921 699331.393 0 0 437112.4343 0 0 101852.3566 549353.5801 0 0 0 0 0 0 643620.1293 860718.191 486573.8043 0 1472543.008 1530165.63 257427.3128 0 447091.0011 0 0 0 80454.59942 0 0 0 0 701665.8182 0 1684977.515 752860.5355 583240.2734 629005.9115 986475.389 1659451.012 1490534.527 0 0 0 0 0 0 521734.6635 0 507524.4555 0 0 0 303347.2334 0 0 0 0 0 0 0 0 887074.5264 0 0 0 0 402372.7014 367812.7523 0 955260.1844 0 0 0 0 0 0 1996510.966 0 0 0 0 0 0 800200.9099 0 910035.0095 1388696.97 1383709.73 0 0 0 0 0 0 0 0 0 0 0 0 0 428389.6821 0 0 542534.3714 0 1049871.996 0 0 0 0 0 381042.5131 0 0 328067.1761 0 0 0 699317.962 0 1139424.806 0 0 1492091.761 376034.8363 0 0 0 1121252.763 0 593081.525 0 0 1005962.212 1317354.463 0 0 0 0 0 0 174746.5343 0 0 0 0 0 478335.4881 536524.66 0 0 0 318527.6767 1845520.708 1388547.656 1100323.702 0 0 871138.7575 0 81511.40995 114929.0676 0 923132.4053 1290060.352 239412.5214 457127.8287 1998700.477 0 1177239.899 1051811.561 0 899640.1693 1246290.911 614979.493 0 858445.6388 785545.4401 796853.2673 992812.3783 0 0 0 0 - - - - - 548.9319 71.1 4 548.9737_85.6 0 0 0 0 232381.6119 0 0 0 236600.8124 1054573.218 0 914867.4445 332863.4022 0 31492.79193 0 222587.4465 1000973.996 0 0 0 0 0 235588.3633 68642.03689 0 248057.2075 0 256112.2617 0 1612915.937 0 221066.5195 287170.2431 69242.90512 0 243267.2286 311159.6387 132494.8575 0 0 245202.5201 256296.5121 236700.6257 150834.5276 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221492.5704 0 452512.4838 0 0 0 0 0 260746.5543 2359293.315 310328.7849 0 0 0 0 257401.7922 168172.565 0 248555.278 0 96799.5357 137976.4063 0 0 714525.6582 0 0 204173.8093 0 203840.8668 116379.2383 0 0 0 0 0 0 0 0 0 0 0 0 361410.6311 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184325.1904 0 0 0 215968.4424 230662.4757 0 0 0 0 379689.5856 1545788.816 0 177522.9776 419445.3954 0 418704.5577 0 179757.444 0 158089.3363 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180628.377 211042.6618 0 0 0 0 0 0 0 0 0 192415.671 0 0 0 236915.5337 276514.5407 0 0 0 351260.8857 0 0 0 0 0 264603.3815 0 139969.7382 183356.372 207978.7506 0 0 0 0 0 0 - - - - - 548.9737 85.6 4 549.0096_66.2 5154515.308 0 754405.8782 1151235.222 3503444.053 3353818.614 1130981.457 682875.1764 1779167.697 0 0 745180.7476 0 2025573.91 1366266.637 1518779.517 1023486.969 1712399.82 0 1509772.703 2012581.316 2856758.758 2528382.778 1733723.376 3630928.108 3440971.016 1624164.5 0 1669824.207 0 1708607.377 1220673.752 1143496.252 1946029.08 1873429.353 4641665.138 754544.668 1567472.209 1635666.346 1850328.802 1016441.566 1901171.526 3018215.747 1570554.262 2977743.903 3284235.049 399349.2316 426800.5712 0 1130365.573 3922012.328 3849378.615 3276521.39 2669062.27 453574.4592 699510.2188 687034.8476 0 0 1363078.173 0 1211797.244 0 1302483.635 1865003.448 0 1431224.468 2046436.219 1124892.13 1785137.626 0 1223468.266 2832230.006 2865025.416 3398665.297 1587629.198 693806.9373 2637689.423 1591920.028 605876.0349 0 937091.7577 1936592.348 1649620.762 0 0 1140836.329 1109884.252 2717878.835 1446406.652 1290605.398 2638370.882 3568801.025 3217005.773 3996057.293 3994337.19 1705779.471 1761040.369 2758641.487 2438377.869 3001709.897 2638544.081 925040.6928 766323.0614 0 2005899.324 0 1165623.882 0 2229515.984 0 525039.1894 353282.6548 1696514.705 0 2180455.787 842702.4744 0 259450.2382 702850.2227 2912364.052 2713537.544 1631943.396 1238307.895 759991.8932 2571684.543 938608.1109 2129673.912 923226.9257 1361546.761 2348846.843 2527664.056 1673649.829 4457715.017 2987196.157 2626943.58 1895107.785 2561856.969 1811100.941 2692263.618 3266394.167 3361642.964 2631433.154 2604087.712 1010622.872 246748.0576 246097.8764 941723.6184 2354937.117 2773165.527 1250532.879 498892.3954 1045122.662 1736396.484 3552769.933 1922620.223 0 0 1604052.725 0 2662680.735 2272588.608 0 0 0 1964755.233 2274805.358 2051515.16 2388643.898 2113394.208 2078346.377 1980716.158 782686.8564 1597211.102 3462975.214 4156782.902 2254570.821 0 0 2647460.158 2190863.701 3488472.129 1669135.858 2271237.949 3213868.531 2997261.704 3334519.661 1219069.836 473750.831 1003239.956 753984.4256 - - - - - 549.0096 66.2 4 549.0523_26.6 0 0 0 0 0 0 2983612.768 3569087.478 4434296.496 3479747.386 4034627.912 5042588.107 5851992.503 4999349.481 4301966.507 4285923.228 3459030.467 4142286.467 5763919.014 3861406.094 3775621.457 4067635.722 0 6146057.14 0 0 3488968.664 6104688.9 3119011.414 13041342.44 5493621.367 4335857.851 0 3595096.854 3848150.765 12608845.21 4464662.178 3629112.289 3545307.368 4333675.598 4730338.39 3839604.608 3842789.156 3706083.455 0 0 0 0 0 0 0 0 0 0 7223114.606 2504937.935 0 4276576.621 6706926.781 4198090.58 4120559.345 3902264.079 5911884.459 2948982.783 4480793.333 7000981.836 5951525.584 3085273.579 6054482.299 1494422.294 9240872.881 5143381.019 0 0 3624915.983 6338498.448 5497384.574 4322582.046 4883440.395 0 4818883.451 4582540.411 6919294.829 4309187.34 6536360.538 5833553.789 5386515.763 2107355.217 4981987.582 4048872.535 4026030.839 4798593.28 0 0 0 0 0 0 0 0 0 0 3609625.361 6049262.572 2598707.85 2498359.288 4954440.66 9946769.538 11353887.32 6670546.104 3204500.426 2354448.438 3925105.182 6011177.74 5528934.149 3004951.107 4511186.666 7578152.239 5330314.447 6333932.755 0 0 2579291.187 4380814.029 5016256.221 5172974.478 4547608.969 2667834.408 3297876.226 3635904.43 4756542.497 3672158.669 7977322.905 6482279.401 3406272.066 3568960.178 3857920.417 4590985.08 4780455.611 3949600.413 0 0 0 0 0 0 0 0 0 0 4697195.273 3636428.552 3178900.591 4048404.656 3903570.75 2540154.551 11981490.01 12474556.21 5352368.104 3185328.316 4873301.76 4141508.236 0 3970919.771 6138853.651 4629661.031 5546648.287 0 0 4057904.681 4133746.121 6561671.844 3901219.227 3917343.312 4811837.765 5300812.151 4375484.358 7691497.183 4732088.411 5034337.545 4433729.992 5811327.036 3633155.154 3186275.593 1839045.131 0 0 0 0 0 0 C04089;C17328 UDP-4-dehydro-6-deoxy-D-glucose;UDP-4-keto-6-deoxy-D-glucose;UDP-4-oxo-6-deoxy-D-glucose;UDP-4-dehydro-6-deoxy-alpha-D-glucose;UDP-4-keto-rhamnose M+H;M+H Multiple InChIKey=DDWGQQADOIMFOI-XRTQJECLSA-N;NA 549.0523 26.6 3;3 549.3045_25.3 4979911.544 4746082.435 0 0 3147593.904 3065068.064 5238807.646 10609404.03 8947879.598 9432614.425 10673303.53 5731272.306 5717764.991 9493501.681 6355063.392 12727141.96 3678315.734 5705637.056 8928282.084 5431406.55 9831529.109 4363232.814 12194334.55 3300798.537 2780146.478 3055309.539 7871556.318 11855424.68 6872965.238 866475.1762 4609594.535 6395691.444 9841653.406 11860418.15 9755932.297 1298967.894 4843878.721 7895974.885 6547151.514 6967124.146 5588568.943 10603710.85 3955054.177 6833394.711 3008175.706 2953210.353 0 0 3689257.343 5339974.152 0 0 2019100.636 2424182.321 9707712.497 14443187.87 7730640.865 5167565.619 3706790.786 10080830.03 6973085.318 5361003.857 4992602.885 6059553.382 5469057.784 8870781.904 6524172.972 12831570.8 9291803.759 6546337.192 6816382.215 9415924.479 2125274.107 2201382.388 5965252.59 10924582.95 4743042.259 8182899.794 5737602.215 5925501.393 11113715.33 11780899.71 4542456.251 5020320.314 2630116.55 11973464.29 4645318.331 7370007.711 9663082.56 7899784.448 4489648.882 6276398.11 2297987.039 2070488.683 0 0 6506142.638 8941158.776 2212346.095 1002578.472 3389789.831 3877788.063 9060069.786 8992251.801 11354887.98 11445124.63 6950781.283 3860721.701 4038005.173 6470058.251 5896301.143 6131602.495 6095930.322 4587487.713 8386085.298 9381169.239 6954315.803 5590510.833 13021992.09 4068254.914 3460887.226 3614783.839 9041924.303 7767777.353 6241406.718 9770976.897 9068459.565 5360468.586 6100121.603 7206641.784 6244504.13 14240642.61 5176791.503 4231833.647 6875495.431 6095452.421 6859466.769 5680130.885 11758510.83 3736485.062 3479958.7 3121080.608 1946599.982 0 8512915.718 5037402.05 1543131.986 2412773.788 5311755.862 5440409.887 7338812.216 5267029.059 8286574.19 8065176.533 3886539.482 9891175.305 0 0 9735007.468 10628172.95 10856033.33 7710377.312 5514169.605 6002938.736 2901081.965 13680936.42 4783807.362 5340382.201 4950916.483 3147239.987 9381223.322 6256232.878 5135568.766 5734560.374 7422541.413 8811587.394 5156358.686 0 6535477.874 6608564.579 7066879.925 3181052.404 11546175.79 5768534.954 15995365.58 4778354.652 5007938.781 1274916.761 5968336.947 4366928.404 10388424.05 C08859;C16261 Cymarin;Strophanthidin 3-O-beta-D-cymaroside;5beta-Scymnol sulfate M+H;M+H Multiple NA;NA 549.3045 25.3 3;3 549.3486_78.8 0 0 0 0 0 0 750640.7239 1028044.133 0 0 949298.2984 837295.9091 1395917.163 706670.0224 1088763.844 1322500.874 851431.5886 854724.6588 894204.0744 1022642.625 729807.4925 0 1016350.692 631814.9209 0 0 1214220.438 767501.0003 0 0 870179.6472 822648.9792 885508.7739 1081136.707 871393.0357 0 933613.6953 1337517.875 1171774.528 0 951241.8586 0 646409.3963 789811.1929 0 0 0 0 0 0 0 0 229192.8915 221397.0818 756333.1319 879038.9568 781781.4591 783111.5369 886726.8221 1003997.56 925733.1979 1007279.811 0 0 1176011.519 1090030.403 878878.309 1389268.236 812903.7959 1364926.68 1122470.715 742592.1829 159444.8145 329715.4627 955757.7423 1083846.537 911248.3502 907678.5729 831831.3455 0 1356350.275 1133578.251 1195731.962 1611755.661 421138.3031 0 925034.3898 1059162.604 791875.1372 939471.0237 974065.5389 1219797.508 0 0 0 0 269781.1503 0 0 0 337610.2762 293882.3018 827097.8975 771340.8319 1170227.942 1044903.777 1306611.136 1010572.055 1012375.296 0 1202542.065 976715.7609 0 950740.8929 0 790373.5735 1076673.299 1091671.984 869549.8175 1373723.62 253253.3165 230389.4821 1199788.783 1160406.555 1179242.354 946755.0134 0 880704.0627 0 0 822855.3422 1118441.293 0 1026037.541 0 916420.7269 698808.2086 1374368.321 892317.6224 772355.1649 0 0 0 0 323337.6732 0 0 0 335983.5408 335122.9253 969682.1077 1001757.796 762618.8548 836695.8279 817882.8398 938164.9652 0 0 1032346.533 1069477.655 0 0 409674.2615 1413198.635 0 1233681.911 475325.9106 0 0 0 412118.8195 0 988592.4273 729990.7669 0 925644.2039 0 0 0 1120386.823 1061974.248 1313650.344 1272115.568 0 1187673.3 0 0 0 0 0 0 C09390;C18947 Cephaeline;Allyxycarb M+2ACN+H;2M+H Multiple NA;NA 549.3486 78.8 4;4 549.3612_27.2 0 0 0 0 0 0 0 0 6939575.221 0 881509.1459 0 2307899.878 0 0 1417056.145 2177638.209 0 0 0 919020.2251 1176075.037 0 1910095.125 0 0 0 0 0 0 0 0 0 0 1398370.476 0 0 979777.244 642220.6207 0 1181867.863 0 625993.0831 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1049637.089 292592.2225 0 327286.6455 0 0 0 4993030.626 2976128.801 1742755.275 1883349.637 2780267.205 0 2855656.849 1400284.906 0 0 0 1006646.845 2593397.812 0 0 0 0 848251.3458 3117134.917 0 3486655.788 2134026.851 0 3122451.486 0 1615728.092 0 4859637.318 0 0 0 0 0 0 0 0 0 0 1083933.651 4586745.902 2724284.687 602003.5715 4904658.149 4061761.437 0 1522861.984 0 0 0 471423.7266 3169217.586 2717431.786 0 0 0 2812805.109 0 0 1138853.286 2215738.548 697341.9544 882526.36 0 531322.906 2896864.906 1963542.679 1026741.82 1274725.918 3223291.327 0 0 3532040.486 869182.0166 0 1254170.42 1370434.609 0 0 0 0 0 0 0 0 0 0 549338.5799 0 0 0 2129147.552 0 0 0 2162324.211 0 0 0 0 3054646.51 4363743.046 0 0 0 0 0 0 0 0 5451923.986 0 2997376.888 0 0 0 622026.3164 2479124.356 3939921.427 1923426.932 1198830.074 0 0 0 0 0 0 0 C19898 Manzamine A;Keramamine A M+H Unique NA 549.3612 27.2 3 549.3697_35 1039072.289 0 923723.3174 918243.4714 0 0 0 0 0 0 0 0 504298.4139 0 0 0 0 0 0 0 0 0 0 567098.9296 0 432109.8804 0 0 0 0 0 0 0 0 0 3536004.381 0 0 0 0 0 0 0 0 0 0 766011.7613 1234641.538 602550.4666 401192.7354 1067491.893 1177750.543 0 0 0 0 0 0 0 0 0 0 0 1424659.94 0 0 0 0 0 0 0 0 0 0 1791854.345 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 919533.3446 0 699874.6766 760456.1444 461007.8646 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2614698.777 0 0 0 0 0 383710.1252 0 0 0 0 0 0 0 0 0 0 0 4258674.072 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 949795.8073 0 0 0 0 842853.6374 0 0 0 0 0 0 0 0 0 410885.3928 0 C18043 Cholesterol sulfate;Cholest-5-en-3beta-ol sulfate M+2ACN+H Unique InChIKey=BHYOQNUELFTYRT-DPAQBDIFSA-N 549.3697 35 4 549.3847_28 3131652.07 4695017.456 5471908.553 5751277.957 0 0 0 4660418.808 5524840.443 4468153.957 5196264.655 7413088.822 5421579.159 5545889.266 5578235.223 4424632.992 4168650.859 4649737.894 5526520.17 5437470.013 5285869.807 5258536.668 0 5834646.676 0 0 4238837.849 7009103.299 3507426.878 23600281.23 5356849.155 0 0 4595298.436 5314673.607 16910293.88 5206275.55 4070458.99 4189756.279 5456893.339 5112918.962 4659491.09 3924038.273 4603889.779 1755432.947 0 5951389.567 5598646.308 3338605.895 10455724.49 9669741.8 8303051.689 0 0 4511046.272 2822850.184 0 5300448.527 6437273.195 5407238.255 5928663.05 6648035.63 7335686.628 1345708.073 2620172.361 10751348.91 4063906.056 3507032.047 4847536.211 2999402.645 13755132.2 9451256.795 0 0 2739015.203 6670961.736 6091154.278 1297802.58 3563210.15 2346000.91 7127516.498 3568358.775 11732776.31 6521832.259 6968399.672 4954166.581 5305777.072 5999041.914 7659208.435 6623694.405 3024042.022 5713108.891 0 0 8082016.238 7072383.395 8808920.454 7890133.226 4643836.152 5018068.441 0 0 4677024.723 6256205.836 3637247.601 3118131.643 7628482.743 10274118.02 11240311.68 7367232.643 5469659.82 2724803.47 7406707.148 7013245.997 9570217.664 5282341.306 6913318.517 8959245.772 8453784.083 4328370.524 0 0 3780636.581 4409459.945 4931632.057 2591569.539 5011024.711 4522364.613 6917964.592 1783957.95 3808771.435 2848497.588 8451223.255 8376592.232 6428139.055 0 3765775.065 0 5181715.26 6119815.293 0 0 5472869.857 4244801.57 15313032.56 8738063 5193806.885 5181738.478 0 0 4995194.469 3285498.483 3675369.073 3841787.618 5271440.425 2843008.228 18505085.12 20426900.39 5895559.59 3999733.124 4971171.467 4512005.091 0 2725301.687 5499839.78 5720375.038 6249202.872 0 0 7081941.2 4517080.939 7592826.712 4945766.152 5208404.013 3853015.777 6356986.569 4541095.044 11917897.4 8449556.137 5845953.959 5839415.423 6332956.818 4752192.771 3918503.603 2302441.767 0 0 4893872.309 4939908.649 2117177.61 4516003.25 C19135 Triapenthenol 2M+Na Unique NA 549.3847 28 4 549.4009_27.1 0 0 0 0 0 0 0 0 0 0 0 0 3168291.075 0 0 0 0 0 1721564.152 0 0 763558.1706 0 1703507.871 0 0 0 0 0 12139864.4 740562.7219 0 0 0 0 7786683.493 0 0 0 0 1072480.858 0 0 0 0 0 0 0 0 0 0 0 0 0 5885403.199 0 0 0 4652210.935 0 2365617.199 0 0 0 0 0 2450082.548 0 2292435.513 0 0 0 0 0 0 0 0 0 1687596.692 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3698153.96 3526636.079 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1782687.359 0 0 0 0 0 0 0 0 0 0 8024181.891 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1614614.407 0 1355413.353 0 1623936.375 955415.0789 7376493.397 9443507.667 0 0 0 0 5992086.686 8625619.459 4233271.307 0 0 426681.5055 0 0 0 0 0 0 0 0 0 0 0 1651434.53 0 0 0 0 0 502576.6815 486192.1342 0 0 0 0 - - - - - 549.4009 27.1 4 549.4546_25.6 1545691.086 0 0 0 1253019.375 1447074.024 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 419315.8199 0 904463.373 1066936.552 0 0 0 0 0 0 277662.601 0 0 0 0 0 0 0 0 0 0 0 817284.4865 756534.932 0 0 953414.1518 0 0 0 973252.7383 1363560.197 0 0 436108.1147 0 0 0 0 0 0 0 1060341.755 0 1181418.402 0 0 0 0 0 323006.6577 469240.7654 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 518183.2448 938857.0716 0 0 0 0 0 0 1042540.345 484101.0346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 704140.9409 404463.2357 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1164324.454 642735.2078 0 0 0 0 0 0 573525.6423 498503.3539 0 0 338734.618 0 0 840633.8853 0 0 0 0 0 0 0 0 0 0 0 432636.288 469792.0999 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 786465.0468 1076990.801 0 0 0 2372788.252 - - - - - 549.4546 25.6 4 549.4868_26.1 1270710.083 4912085.644 2115256.17 2222189.953 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2007813.092 2011826.953 1649845.284 1751524.386 3843030.021 4625380.471 0 0 0 0 0 0 0 0 0 0 0 0 0 0 821936.0351 2651698.934 0 0 0 0 185521.8038 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2589992.154 2714474.959 1934541.994 1571931.146 2914481.123 2273008.687 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2032952.276 1894186.632 3614200.478 2731862.463 2465004.195 2255475.314 0 0 0 0 326683.5983 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2537375.614 1511226.821 6374702.387 2258985.395 - - - - - 549.4868 26.1 4 549.7212_25.1 0 0 0 0 0 0 545489.8348 1334122.481 2010880.38 821792.6628 1809757.32 775584.6527 1997973.864 2105588.869 1642580.259 2918841.857 753983.6669 1858500.301 1076644.404 1681059.473 1084590.307 701212.297 0 2092468.963 0 0 344080.9129 3113246.393 538404.9245 0 2969598.413 1003576.544 0 1261310.441 294394.8672 0 2272342.558 1031836.59 978849.9722 1499930.937 1710208.695 885851.3887 1126712.322 1245205.557 0 0 0 0 0 0 0 0 0 0 246051.8363 261839.7765 0 2556983.666 2935315.535 643819.5826 1152035.07 1805609.385 2800305.378 0 742617.1043 1901193.248 1519867.942 795982.4441 1027423.435 1445667.27 2620590.262 1303073.948 0 0 661226.6867 2289907.193 2324528.674 618842.6753 1543298.665 427335.236 1385330.866 1214415.666 3083269.752 302954.3593 2757097.523 2090429.078 1144666.217 837267.1406 733873.465 1630010.918 1582760.935 1024878.925 0 0 0 0 0 0 0 0 0 0 889734.158 1390083.322 1452967.333 227503.9129 1260059.071 1938086.897 3115027.146 1052967.874 2680980.96 1649705.406 979687.8207 960016.8169 1922687.699 1446645.462 1156113.531 2343770.675 1658851.957 770628.9351 0 0 341065.6875 3997971.502 2194565.525 642028.6187 1078233.551 1488453.224 1459667.166 1022774.148 1557543.502 1566323.859 2031888.369 1543695.611 1180838.57 1200391.547 1336202.569 591588.9849 964134.5994 2264150.753 0 0 0 0 0 0 0 0 0 0 1053627.035 521144.922 867815.7795 543935.3025 2188739.312 489438.114 0 5455961.634 1693649.483 916679.6878 1752109.956 778652.0366 0 0 1696317.173 1406361.621 1528802.026 0 0 1824340.523 951747.7372 2386433.382 1032425.501 1425237.858 1133332.604 755408.8952 1442389.645 3057849.465 974439.1717 1365487.767 956064.9694 2537452.309 1254654.987 891403.1733 421446.4204 247724.1062 0 0 0 0 0 - - - - - 549.7212 25.1 4 549.7876_69.1 0 7305993.951 5104127.883 5002521.285 785493.9471 463160.9613 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3257413.193 3328101.2 4062714.249 4822480.415 3504625.884 3488064.436 3754405.738 3245659.042 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2376894.273 585226.2118 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3087442.471 3593332.468 1416084.971 1785410.416 2854828.741 2075619.414 2094690.508 1192121.716 1100636.424 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1456684.921 842350.9996 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1370692.613 979558.0128 6000002.855 1786734.266 1850613.344 3011119.404 2865677.553 2020304.011 2008489.003 3131405.398 1427665.214 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2187365.105 2453400.415 0 0 0 2173741.921 0 0 3084170.616 0 0 0 0 0 0 0 0 0 3659272.832 2967141.799 2340287.205 2246653.544 2918515.531 0 - - - - - 549.7876 69.1 4 549.8319_68 0 0 0 0 276989.8962 781504.6523 535906.7225 0 0 0 0 0 0 0 0 0 0 0 0 0 545804.9058 2003561.576 0 0 0 0 0 0 0 0 452745.0933 0 416630.9574 0 618049.631 0 0 1233828.951 0 0 853486.5202 0 0 676370.8482 941342.1149 0 0 0 0 0 0 0 402050.7481 403460.2386 0 0 1423139.191 0 0 0 893049.3953 463495.3864 0 0 741736.6425 0 805030.6064 0 0 724197.0944 0 0 224316.8024 445541.7131 371374.0723 0 1787880.722 0 0 1373275.253 0 1641134.738 720340.6036 0 881759.1523 0 0 0 802167.5281 0 0 0 2943904.361 637568.1066 0 0 0 0 0 0 597910.5796 472982.8567 0 0 0 0 0 1375640.117 0 0 0 0 1357998.443 0 0 0 0 0 0 0 523777.2201 1003460.26 670336.0889 0 0 0 0 710081.4179 0 0 620720.4915 0 0 512582.3796 0 0 0 0 0 0 0 375465.098 0 0 0 0 0 0 647709.3103 611641.0273 0 0 0 1264669.497 0 0 0 0 0 0 0 0 0 0 0 0 0 413010.8179 334301.2744 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 555473.4442 768965.2016 0 0 0 1759582.257 - - - - - 549.8319 68 4 549.8904_26.3 0 0 0 0 0 0 7435398.625 11170532.17 14378372.67 10199741.86 12348317.56 13723718.12 25110841.99 14843310.41 16467170.92 13852154.42 13069104.36 13999354.66 18218311.98 14095764.21 12918135.39 9789426.169 0 18492427.43 0 0 12040988.89 28223000.76 7574888.393 2876504.214 23362565.68 11454134.45 0 12926164.06 15589093.55 0 12201340.94 10977928.16 10500538.9 15403996.63 15841762.52 12465755.12 10947290.28 9885533.332 0 0 0 0 0 0 0 0 0 0 23141992.57 10679356.51 0 12564146.44 16820594.47 12822295.43 14273387.46 11149902.61 15781560.65 5830107.302 10906914.41 20378893.52 13081534.3 11579706.62 15197682.08 6826426.443 29135722.84 16256370.76 0 0 11310705.04 18304401.32 13566850.15 9382699.303 13170892.66 12594872.88 16321562.84 11614329.71 18457174.89 14596006.03 17286557.72 14784239.63 9738414.262 10868953.04 13604089.41 11109267.46 9486076.49 11947134 0 0 0 0 0 0 0 0 0 0 13053979.05 16918271.55 9715835.443 7580583.677 17268149.66 27356497.17 28898669.27 14702109.74 11143493.14 6195475.95 14199868.46 15562052.71 17106987.32 11797435.55 9517816.669 16352623.45 15421354.56 12842241.47 0 0 13367059.53 12198780.04 14606589.74 11245483.1 9771625.341 10046996.72 15491247.02 11679452.79 11878737.19 10609123.02 20856533.82 23013353.28 7894319.055 10799058.09 11606053.13 12877375.12 15339119.38 16399892.09 0 0 0 0 0 0 0 0 0 0 14560244.73 9888229.1 7920531.541 9558340.805 13927944.92 8191723.821 0 4864423.554 17456539.92 10471214.27 12342405.57 10340464.17 0 10044011.7 19509527.8 15160232.27 18910860.98 0 0 16591411.3 11838743.4 21836703.47 12522937.07 12899883.47 13107077.48 19381862.79 10841589.05 30771189.04 13654616.79 16948000.33 14252813.7 20661181.14 11977008.07 10442955.73 6556505.198 0 0 0 0 0 0 - - - - - 549.8904 26.3 4 550.0185_100.3 0 1477950.479 0 0 223203.4653 288489.5565 0 0 0 0 93302.4876 0 0 0 0 0 0 0 0 0 0 277832.5875 0 0 235741.3017 237345.7786 0 0 98790.65172 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377597.8314 152141.4052 184144.753 0 0 0 131281.7351 137000.8147 0 0 0 0 0 0 0 0 0 288434.7655 419856.4857 225642.0004 0 0 0 0 0 0 0 0 436762.5401 149661.1805 165844.3607 0 0 0 0 0 182730.8861 0 0 0 138781.7611 0 0 0 0 188197.9026 0 0 0 190266.7829 180380.5508 0 0 0 0 0 0 0 0 0 0 0 107908.6925 0 95017.93215 185914.469 0 0 0 0 0 0 0 0 0 0 0 209302.4895 230195.1861 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127696.494 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C00081;C01348 ITP;Inosine 5-triphosphate;Inosine triphosphate;Inosine tripolyphosphate;dXTP M+ACN+H;M+ACN+H Multiple InChIKey=HAEJPQIATWHALX-KQYNXXCUSA-N;NA 550.0185 100.3 4;4 550.1104_74.2 555931.8314 583590.4558 432091.2125 487522.4042 548949.5692 132750.7453 0 0 0 0 0 0 530139.4379 0 0 0 0 0 0 0 113930.739 0 221450.8004 144776.4191 1197640.297 1535281.646 575128.6086 321529.3344 0 168557.0387 191873.6833 71045.40796 295985.1843 0 123339.9825 0 716433.1626 425742.0165 0 320611.4113 232882.3006 1210883.792 0 0 892788.0377 1159442.725 302471.4155 376446.72 528346.4342 352151.6384 247825.8114 262850.7967 0 0 0 0 0 0 0 0 0 0 355296.3043 0 0 0 0 70056.04688 0 146867.6118 0 246860.5191 0 0 358512.802 0 0 0 0 0 0 0 0 429828.2134 0 0 0 0 0 137726.7936 0 0 728686.2761 1229576.557 373419.1435 287808.7694 422909.7468 250446.5515 246767.055 161436.7778 0 0 0 0 0 0 0 0 0 755576.1416 0 0 387364.5815 0 0 0 0 0 0 0 0 0 0 0 664794.2089 0 0 0 838535.0229 0 0 0 175630.9466 0 986674.7342 0 0 0 0 0 968904.5135 353181.9023 239772.3849 196874.1868 305186.4805 257596.1038 306420.6618 301910.5256 0 0 0 0 0 0 173956.4164 0 0 0 0 246655.4653 204348.7963 792913.3037 0 0 2213620.587 213137.5167 0 0 0 385085.1195 0 0 0 363420.3964 751919.5786 1031071.909 556400.0483 0 0 431556.0506 0 315909.5476 0 0 443737.5505 646700.4124 485576.3713 325593.4083 252826.7151 283986.5986 701198.2229 C11253 Cefsulodin M+NH4 Unique NA 550.1104 74.2 4 550.1208_78.2 0 0 0 0 243715.0785 811841.2583 0 0 0 285198.1368 865861.5809 0 0 0 0 298876.6345 0 0 1408857.141 0 0 664328.6875 0 0 715745.3288 789035.2223 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2057997.113 1292650.66 915916.6996 1242519.459 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1234783.942 0 0 0 0 0 0 0 1292119.903 0 0 0 0 0 0 2225902.47 0 0 0 0 0 0 1429051.783 0 0 169845.9405 0 0 0 0 0 0 0 0 0 2795090.833 0 265186.4637 0 0 0 324003.3701 0 297533.3244 0 560624.053 705574.4789 0 0 0 0 0 0 0 0 0 0 0 901872.9977 0 1760964.514 0 0 877629.8426 0 2100532.143 0 0 1912855.236 0 0 657796.7981 0 622464.9907 261728.8737 0 0 0 0 0 0 0 0 1249540.5 0 0 0 0 157847.546 0 5591449.609 0 0 409002.5663 468630.0647 754147.6788 0 0 3245287.144 0 0 0 399217.0159 1373696.596 0 0 249028.9902 940881.425 986813.3326 0 0 1126185.787 448345.4233 0 447110.1423 1059256.937 407180.9032 256474.6793 0 478691.5387 0 0 0 0 C11920;C11923;C12446;C18636 dTDP-L-olivose;dTDP-D-olivose;dTDP-26-dideoxy-D-glucose;dTDP-alpha-D-olivose;dTDP-D-oliose;dTDP-26-dideoxy-D-galactose;dTDP-2-deoxy-beta-L-fucose;dTDP-L-2-deoxyfucose M+NH4;M+NH4;M+NH4;M+NH4 Multiple NA;NA;NA;NA 550.1208 78.2 4;4;4;4 550.2517_38.1 0 0 0 0 10791.52685 10885.47584 672586.7014 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357943.2292 538879.1227 0 381902.2577 33936.80046 0 0 0 0 1319944.734 0 1445033.119 0 1648465.569 0 0 413791.6771 1603202.51 0 0 0 0 0 278925.5507 344248.7544 0 0 0 0 0 0 0 0 392575.6845 859816.065 519094.2099 0 1390898.313 0 0 0 0 908419.057 0 526873.1653 709602.5114 737187.8771 0 0 426836.138 0 0 1119907.578 0 1182249.005 503138.0069 572479.2902 603453.2226 0 810378.0779 380639.6689 743789.7273 1003196.017 1053243.553 0 0 452312.5177 727146.8676 386470.589 637491.9567 811232.8515 283584.4599 407695.4592 0 0 0 0 0 0 985476.1356 0 136249.6616 1163241.917 1315492.659 1118051.088 379040.0875 675440.9568 1421146.172 0 0 125722.2883 72630.31214 310838.1498 0 1436630.204 1085492.076 0 243965.4408 1472154.517 906814.4188 270648.1827 1589201.419 856612.0462 0 0 1691892.578 1119256.364 677538.0328 0 424697.2604 1744655.792 264559.9211 569972.3605 0 81373.53165 1569743.515 679410.0406 1349350.878 539647.823 0 559261.1753 0 0 0 0 0 0 448550.5858 384319.2045 1048961.995 584295.7741 186794.2882 1023541.204 0 549880.0079 0 0 0 0 297616.9387 947260.9755 0 0 0 1154926.534 577119.7318 513208.9885 588779.4986 2201868.031 451309.1142 335227.3679 798895.2223 0 0 1482434.082 1526152.07 762649.3644 1439551.724 1708291.569 1032024.906 135679.3076 0 654176.2614 2221651.991 144379.3104 168777.9286 0 0 0 0 - - - - - 550.2517 38.1 4 550.2904_48.7 1440911.675 7685164.225 6519443.307 6442188.718 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7012965.353 10001228.2 10690658.45 14645584.32 8370795.019 7988370.941 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1491101.264 0 0 1022801.021 0 0 0 0 0 0 0 7849463.536 7643048.096 8885833.512 14070695.27 7617879.304 8039726.841 0 0 1865645.18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1985791.803 0 6093093.915 0 0 0 0 0 0 0 0 0 0 0 5285185.381 5287586.125 8193975.546 7579495.174 5947443.666 6146993.477 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2293683.66 0 0 0 0 0 0 0 0 0 8769630.325 6762124.385 13103085.85 13251380.12 - - - - - 550.2904 48.7 4 550.3076_24.9 0 0 0 0 0 0 0 0 0 1217457.893 1190766.534 0 0 534624.9432 0 3154506.564 0 0 0 0 1520895.866 0 2438468.365 0 0 101652.0737 0 685514.2966 676603.59 0 0 1796516.665 1453329.801 972773.4606 0 0 0 0 0 0 0 1761038.367 0 0 0 194343.356 0 0 0 0 0 0 0 0 0 2885602.3 1207984.18 0 0 1420919.641 445834.0471 0 0 0 0 5747955.55 0 0 1168235.442 0 0 0 0 0 0 1512671.882 0 1680505.637 1261357.304 545110.1407 947839.2086 1294914.609 0 0 0 1107015.956 0 806695.8981 0 987593.1219 0 0 0 0 0 0 0 897336.1468 0 0 441652.349 454853.5697 0 0 1143975.292 1394689.756 0 0 0 0 567250.8514 0 0 0 0 1024970.519 810076.045 0 975856.8192 0 372173.486 393815.1969 0 1058082.025 0 0 1315604.925 0 0 300758.3999 0 1544879.447 0 0 0 0 0 0 0 0 333971.4798 395519.6458 0 0 601553.16 0 0 0 678437.9 640646.6482 544850.1942 634924.6779 602052.2259 611693.9355 0 815923.5796 0 0 0 708899.7631 0 0 0 0 0 1107688.896 0 586342.6677 595813.7008 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1354604.024 589126.7192 574467.0796 0 0 0 0 C07257 Nelfinavir M+H-H2O Unique InChIKey=QAGYKUNXZHXKMR-HKWSIXNMSA-N 550.3076 24.9 4 550.3876_29.8 8296135.312 16455918.14 14942056.47 14682062.59 0 0 1653049.848 2242840.695 2288974.544 0 3436351.754 3511642.789 6138101.203 2607021.158 3396183.663 2465225.025 1506152.994 3029054.064 4698873.761 3622288.096 2740701.27 3188631.146 1335806.921 3119527.21 0 0 3070887.871 6040848.027 1737234.125 68162978.42 20763844 0 1597760.035 2614945.308 4046562.688 45221284.13 1837818.373 2554860.682 2226697.914 3227485.622 3189936.46 2487315.881 1525447.728 2835587.776 0 0 14682680.43 14907117.7 17549559.87 33268286.78 40582467.87 38730701.23 0 0 7043604.331 603666.3678 0 2780988.643 5869729.356 2477237.938 2674237.563 2724094.232 6170587.228 0 2213785.596 5769895.378 3402785.039 2444064.047 5592808.297 915689.7549 12517443.42 5650441.53 0 0 4155301.092 2952198.686 3596533.483 4450090.974 3102414.005 3160241.046 3543321.056 2006486.699 5772197.51 3158490.356 5016040.519 3097108.039 3250781.195 0 2017020.11 1199617.86 2317529.271 3632865.756 0 0 36105400.61 34193739.3 33515750.55 34679418.36 34999356.93 34874265.9 0 0 4299397.219 6400858.997 0 665981.0151 9190899.347 12267554.25 11675434.37 0 3092909.99 1365869.466 2170636.063 3719104.497 4547163.96 3929230.272 7590859.529 9802971.062 4961886.076 4430045.795 0 0 2973829.132 1557887.225 3895033.156 0 210164.4465 1101199.955 4158822.328 0 0 3163221.934 5414947.164 8564778.335 0 0 3495239.07 5312049.383 11805347.99 4741808.281 0 0 31256414.28 31301834.53 33854921.22 14679707.1 14223685.45 14267902.69 0 0 3781135.818 2827579.76 3009347.179 2336877.164 1835359.392 2188121.409 54874304.85 63525873.71 3796373.677 2586108.394 4468156.791 2830471.699 0 1588076.542 3871398.935 3806944.045 4515814.463 0 0 3548133.907 3560175.015 4753181.447 3334739.592 2954202.311 2966303.549 3898093.11 3217003.251 7139395.125 4126655.698 4666447.375 4473784.102 4526581.484 3533070.767 3330279.092 2248492.465 0 0 14629315.44 14398751.27 15043967.03 16619374.41 - - - - - 550.3876 29.8 4 550.3924_26.6 9320612.597 0 15463647.94 0 0 0 2984793.573 5618153.9 7484515.958 0 4447428.236 5922504.78 8491006.998 5532713.835 4958612.375 4223226.319 5279436.064 3976142.06 7940516.004 4547464.892 3519182.907 5136715.73 0 6791953.221 0 0 3857739.841 7597163.009 2456222.14 0 0 0 0 4176249.232 4483948.063 0 6274702.611 3083614.678 3231414.028 6641698.62 4249123.523 3714804.009 4078405.871 3681963.647 0 0 0 0 0 0 0 0 0 0 7546947.481 4575624.528 1416986.813 4465813.059 5606010.013 4036499.06 4504693.979 4927566.497 6327493.42 2844507.727 5351527.234 5646093.18 6005175.04 5119458.876 5217811.382 3862412.987 8622566.534 7897386.891 0 0 4120121.313 5707614.584 4089493.033 4277735.251 4736177.953 5675743.287 5848872.402 3871803.237 6297500.571 5334936.102 5631301.936 5806360.877 4665422.422 4618837.777 4621960.569 4261905.839 3452641.541 4364804.474 0 0 0 0 0 0 0 0 0 0 4773575.326 6334766.711 2454039.939 1763630.14 8632749.993 13361540.61 9748894.878 10483148.13 3637644.919 2377386.569 5236918.788 5091264.622 7357480.424 4005741.907 3479435.234 6658418.7 6006899.887 6068920.518 0 0 4915383.878 3724464.945 7672536.053 3940486.065 3039520.983 4732514.917 6572684.191 6231584.004 6281758.77 4403089.475 8023237.389 8669371.7 5013813.622 4000801.919 3204619.433 5000415.781 6563385.626 5715329.839 0 0 4184131.299 0 0 6460811.828 6733911.929 5567240.964 0 0 5676364.807 4122910.932 2581448.415 2771856.241 7226299.888 2822330.463 0 0 7959926.22 2653253.498 4613105.443 2487237.692 0 5278079.688 8998192.083 5362958.45 9570175.003 0 0 7280091.831 4999509.794 9327005.737 5384373.608 5419668.674 4906678.554 10291873.01 3096665.816 12429732.12 5386132.812 6499794.669 5568562.833 8213456.985 3856782.492 3563973.849 1427150.85 0 0 0 0 0 0 - - - - - 550.3924 26.6 4 550.4075_25.2 0 0 0 0 0 0 6695328.133 9963777.046 15581929.26 7744416.062 8423737.448 15663588.6 25539315.51 10469141.44 13171256.01 8109344.453 10026053.92 13905731.24 17967028.58 6181045.969 4181405.017 8498163.616 0 16668963.3 0 0 11963138.87 14271796.42 2676367.247 0 15975449.91 8112087.29 0 5203343.986 7783314.906 0 11714436.88 4263816.804 3344538.446 14237040.67 11051761.79 8269422.046 8653535.806 9923728.373 0 0 0 0 0 0 0 0 0 0 19496427.29 8677498.076 0 7737984.82 12164585.72 10903898.31 9624888.475 11999536.52 18930555.69 7872882.561 7314824.289 17373065.67 12636919.72 6089089.513 14643583.84 7432541.364 21290353.49 11094776.28 0 0 8980249.68 7996048.972 12088377.6 6083263.923 6973962.12 6040647.683 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824010.2297 896864.5997 0 410242.83 205853.9332 625409.2458 2691490.121 2257614.036 1219489.569 1299692.657 1413695.843 1645140.107 1474224.52 0 0 0 1512878.227 1088961.625 2109966.652 1252763.724 2541781.8 1569975.435 1406463.718 4294563.402 1872134.64 1750984.56 2241991.259 2092198.565 1508692.537 2335176.282 2821772.011 1775194.574 1557339.133 3460468.924 1415192.506 1235733.582 2074328.544 1926764.249 2097347.267 1706093.649 1867859.223 2070004.945 1919978.404 2329961.837 2307614.46 3388179.371 2960881.41 2460641.61 498576.8126 456172.1324 0 0 178690.8387 202166.4963 2033634.953 1965065.134 2022284.38 1375867.741 1269750.434 1385980.77 2080247.158 2980878.618 0 0 1283772.025 1193998.798 2281748.716 2222127.227 3782587.775 1621918.581 1830528.063 2352189.295 1673173.041 1941586.545 1926433.748 2588632.423 2261707.703 1976887.531 1651707.556 3085768.848 2508906.705 0 2031919.514 1578423.891 1989324.095 1608662.5 966943.5883 1660612.137 2441298.954 2207225.204 2307230.568 2197051.052 2076917.176 248122.2501 265939.7862 297990.9625 0 C03900 S-(4-Bromophenyl)-L-cysteine 2M+H Unique NA 550.9343 68.5 4 550.9566_67.1 0 0 0 0 0 0 2006837.789 0 0 0 0 0 4488289.374 0 0 0 0 0 0 0 1453371.009 0 922434.9077 3333765.142 2287917.562 0 0 4533969.469 0 5925730.128 4906602.797 926313.8838 0 0 0 0 2360951.209 0 0 2795036.337 0 0 0 0 1032208.159 0 0 0 0 0 0 0 0 0 0 0 0 0 7841656.064 2505578.19 0 3070731.332 0 0 0 0 0 0 802409.8724 618261.7821 0 0 425348.1444 0 1378735.25 0 5868674.052 0 0 1712953.889 0 0 0 1320225.232 0 3073371.53 0 0 0 0 0 1228929.482 0 1268363.747 0 0 0 0 0 0 0 933898.1083 0 0 5268068.584 0 0 0 0 2607476.696 0 0 0 0 0 0 3776521.63 0 4738622.964 0 120916.2362 0 0 0 422135.1366 0 2878129.193 0 2348058.822 0 0 0 2546693.074 0 1768042.343 0 668484.3369 0 0 0 0 767932.151 0 0 0 0 0 0 321731.4784 0 0 0 0 0 0 0 0 0 0 2975811.583 383585.108 0 0 2246457.725 0 0 0 0 411782.6717 0 0 0 0 2910615.759 0 9406744.802 3379013.26 0 0 2551641.209 5408094.699 3902499.612 0 0 1409845.276 1561256.203 1264085.784 0 0 0 0 C18876 Noviflumuron M+Na Unique NA 550.9566 67.1 4 551.0003_80 0 0 0 0 1909796.628 2015654.829 237267.2392 276261.4497 170411.2165 870441.8813 1117368.579 0 0 1040194.964 684723.1043 1006692.315 975718.6806 539316.1236 689273.0811 331047.4731 974965.5066 1857252.785 921356.1125 451238.7101 1965072.894 1984009.103 1361206.655 544032.7173 1214533.878 0 0 931218.1451 1097816.287 962510.7184 1476713.637 0 0 1397451.804 737514.4118 0 855814.7464 1461280.836 1344749.312 1040837.529 1925789.037 2259603.045 0 0 0 0 0 0 1046604.77 836799.2648 0 612115.6937 993556.1262 388404.7628 816027.573 0 278945.7643 663213.51 1930978.282 1553112.209 678948.6455 461390.6805 686397.8486 696754.3396 0 1032863.917 835901.5142 1006871.218 1088028.885 1147240.203 427735.6674 1255528.242 1124572.233 839824.8968 903025.2411 749992.519 930469.0408 1348225.378 1110866.975 833276.6802 1209948.68 0 368554.3979 1037224.155 1700721.445 2056105.385 1190734.876 1249210.704 2605570.789 2451760.509 0 355153.5525 0 0 0 0 681696.7732 619304.0256 122752.283 541418.7957 0 1049607.755 700714.4557 1163902.023 1095534.205 0 537507.3453 583216.6723 1702594.468 873534.7787 550301.9801 1215323.207 633753.3656 786815.1218 1362619.397 702457.1528 654231.4854 564360.8797 1093722.562 1548502.521 2297137.023 737951.4177 1094819.223 1727118.121 1762629.528 1489283.958 923830.7322 1032809.298 1462051.03 1134437.681 2203615.705 1234315.368 1314998.627 1600536.982 1240211.589 1749317.607 472498.8378 845298.1332 0 0 0 0 0 0 826317.0414 843185.8066 1273277.62 426696.9158 864028.9464 904370.7943 1244455.715 966988.0392 573759.8939 0 442479.5372 513282.6968 629541.9555 1400352.366 1693031.427 1038301.29 0 1062877.377 1228303.263 814429.4923 755210.0135 1742088.921 1612011.067 415985.5593 450589.4849 923704.7835 995330.7962 1034253.542 760969.7995 599802.7015 3137937.277 1129559.046 512727.2108 1195446.951 1589987.659 977365.5112 1519697.74 1313369.332 1456339.353 0 0 0 0 C20422 alpha-D-Ribose 1-methylphosphonate 5-triphosphate M+2ACN+H Unique NA 551.0003 80 4 551.0213_97.5 562296.238 0 0 0 2907737.731 2548664.328 1378360.199 1463971.606 1125451.958 2061819.463 1862821.132 739541.954 0 1591467.548 1264706.691 1821006.052 1032630.534 1350489.948 1387223.85 1245098.746 1800134.644 2778597.346 1017408.453 1637718.794 2280019.479 2219285.13 844487.5723 1418028.82 2033487.542 0 1841225.811 1525412.76 1573047.228 1841599.896 2096001.414 0 2308784.982 1239797.97 1262026.555 1850050.395 1314892.09 1747372.781 2335410.665 2530271.076 1993924.124 2177731.782 629199.4207 0 0 0 341224.2218 793500.6076 2037428.749 2503135.911 1905494.483 2017163.848 1081359.277 1701456.97 1539895.422 1230824.042 1470986.906 1782760.94 1173221.146 1258615.023 1388899.709 1300165.735 1490195.39 1116590.287 1163245.133 1388888.43 1550604.536 1271921.944 1586068.217 2418134.274 1483622.967 2298420.437 1739192.218 1652385.609 1922730.488 1691546.539 1382400.805 1729021.964 1500014.341 1874299.911 1946876.853 260489.3968 1634459.111 2044558.83 2191690.623 561929.8482 2119879.781 2008171.568 3248482.663 2380332.191 455556.7678 0 0 216494.6071 192553.1482 158868.4978 2378213.093 2271121.093 1677173.819 1982989.285 806561.1535 2227328.56 1797329.091 2382563.792 1212878.936 496724.1674 1379437.449 2038511.793 1792287.949 1813377.676 1919996.641 2364474.882 2088232.049 2230129.635 1913641.312 1966097.024 2318793.452 2379663.927 1983940.042 1813061.478 868102.0619 1554264.343 1813224.805 1633799.518 1661103.962 848332.4707 1460714.778 1461308.956 1379544.891 1902991.89 1118583.043 2137878.393 2186552.708 1469649.447 1496439.753 740329.3727 434787.9213 1243236.837 390176.9506 461531.3568 310324.8562 525689.9117 472145.8799 520680.7264 2759563.413 2698703.439 1194289.928 2254101.893 2326551.35 2335036.584 1702791.318 1313505.645 1983259.402 0 1656048.205 1155634.569 1722646.861 2424100.261 1088761.041 1288017.391 951153.8377 1297092.878 2006274.529 2661892.979 2673469.803 1225189.187 1563412.997 1557291.664 2174805.585 1263414.335 1595224.398 1231527.163 1540853.218 1506501.418 2263772.152 1032712.055 0 1436934.865 1499679.884 1385704.1 1831242.743 611226.905 702336.9333 685622.5297 420625.7759 553833.7572 947703.2866 - - - - - 551.0213 97.5 4 551.1193_78.4 0 0 2238593.606 1353619.32 3788181.964 3735119.93 0 240300.702 956746.8873 1482335.685 2096324.647 1410863.85 1320814.697 1403186.393 414316.793 2185468.548 805681.5919 80599.90412 1246303.254 476756.293 1314374.8 2027286.19 388361.3124 335207.3342 3928451.892 3145827.061 91768.09449 1355505.945 1262289.227 357153.2941 527173.7788 340884.9421 1825815.959 1125402.4 1373670.198 408840.5342 1241509.345 969524.097 241842.0594 483789.0513 572384.0168 2277287.827 3237810.585 2211063.892 3890402.37 3851211.324 1475768.922 1621433.532 0 0 1493757.895 824364.451 226885.2032 0 510665.3349 0 0 0 269963.2762 0 0 0 2057163.454 0 924985.6845 0 0 891108.6215 3503776.66 378929.898 0 653850.1953 0 0 1704228.83 2481868.671 774543.3471 508205.4621 625407.0084 903815.1239 1196064.048 369642.7261 2215540.885 2629386.556 1419231.386 3354560.472 1123674.226 1954334.836 552592.3743 2624964.844 1034933.857 1347561.789 3914345.34 3549339.855 899767.0961 1044410.395 0 0 749282.769 669024.0879 483506.2249 763720.1175 3182389.667 496398.8185 1386460.347 533072.9017 1134532.966 456976.355 1215764.043 320134.0993 2163936.317 408519.6686 3149326.459 1433906.392 0 167133.6802 583598.3465 1592221.358 1177156.159 1750478.735 0 68492.67869 2285171.008 1122247.021 1442344.518 2662787.549 256891.4614 970367.802 4343636.14 3156031.681 2935631.545 903697.162 1458441.357 419071.3913 2687766.949 640627.2361 720925.9208 872294.7639 3730740.757 552486.0845 2824188.947 2947282.707 777678.7415 694990.3904 0 0 730505.1802 648310.787 0 0 2079487.891 0 0 0 598144.804 1069401.779 531568.2664 1708471.057 548651.5844 1053509.249 3047989.034 1016020.024 3099663.849 2243495.186 1606514.875 1371895.532 1072124.422 2008388.874 0 1785283.343 2785279.075 1125058.025 498831.2192 1747929.313 2458020.24 5280327.491 1826109.881 543773.3135 5555240.354 1318810.404 868071.2407 1668489.957 960301.4006 1800131.523 1917130.781 1596071.113 1927777.201 675116.1117 566796.6531 0 0 C01788;C02081;C03598;C03599;C06606;C09567;C13144;C17327 CDP-abequose;CDP-alpha-D-abequose;Streptonigrin;CDP-36-dideoxy-D-glucose;CDPparatose;CDP-alpha-D-paratose;CDP-36-dideoxy-D-mannose;CDPtyvelose;Paraoxon;OO-Diethyl-O-p-nitrophenylphosphoric acid;Liriodenine;Oxoushinsunine;Ozagrel hydrochloride;CDP-ascarylose M+NH4;M+2Na-H;M+NH4;M+NH4;2M+H;2M+H;2M+Na;M+NH4 Multiple NA;NA;NA;NA;InChIKey=WYMSBXTXOHUIGT-UHFFFAOYSA-N;NA;NA;NA 551.1193 78.4 4;4;4;4;4;4;4;4 551.2574_97.1 1887676.653 431890.6096 321408.4615 597384.7057 2542392.454 2496791.588 250075.9205 198866.9425 491572.7295 759569.8106 978620.8321 136908.0901 697220.5863 1597916.399 392086.2543 1004420.864 124747.2559 0 371594.2317 512037.6 954086.4718 2093269.491 211436.7264 368564.8602 2258878.388 2174499.948 484378.121 681489.0046 917735.681 562672.0953 356510.2529 439943.8457 191478.2199 180626.1676 777643.3854 0 788499.4868 772879.1336 214374.5189 627709.1456 760388.9008 1130330.442 891824.6584 739434.3387 2035803.845 1873720.68 494628.0623 261785.4095 0 885174.3863 2147069.343 1891148.299 758449.49 864293.2407 230183.4545 247390.8962 283218.8285 0 0 288019.6917 0 543120.7129 1368566.142 306981.7967 240498.2283 0 0 192478.4145 0 1229209.348 297024.2921 0 580096.305 505439.1553 0 0 0 134570.0526 269618.9299 241345.8341 233646.0026 219660.5067 969041.5149 266771.0266 558601.6329 0 0 0 408582.859 986280.2665 778985.8531 216696.6819 1983347.981 1909307.713 1934224.118 1903711.054 0 1148143.444 1384373.549 1352584.073 628552.1923 477376.8632 345993.8639 0 0 456439.2615 225350.1865 656433.3576 772153.4941 0 95058.01636 379086.0164 910324.0631 1093950.644 0 0 0 286434.9286 162994.0797 526418.7608 562527.5483 334173.8678 1595562.819 0 0 204127.9593 628923.4184 214569.6799 591416.8914 0 552442.3853 242475.9509 0 0 1589461.848 322266.4249 182194.3096 670908.6356 1401528.086 0 2376937.844 1805382.841 1319126.054 0 0 0 0 875309.1542 326643.1591 60327.35231 650368.5127 0 172717.6548 0 548323.1163 900333.8284 0 0 112994.2658 0 2060415.039 2011493.627 0 639711.2131 0 219982.9605 0 172686.9357 142089.2213 1409173 160770.4005 0 0 462703.0269 668056.7711 0 0 0 1431995.065 594071.047 352938.7124 265820.8189 810099.9277 520256.7553 1210796.456 1573780.33 1639874.96 497767.3981 418530.4413 1494060.786 1557904.003 C06082;C09198;C09291;C09304;C09349;C09355;C09381;C09453;C09456;C09470;C09481;C09498;C09506;C09525;C09530;C09531;C09540;C09542;C09574;C09600;C09683;C09688;C09708;C10009;C10766;C11060;C20399;C20402 Abscisate;Abscisic acid;()-Abscisic acid;ABA;Terpenoid EA-I;Excoecariatoxin;22232425-Tetradehydro-simplexin;Amaralin;Artemisiifolin;Baileyin;Chamissonin;Coronopilin;Florilenalin;Geigerin;Granilin;Hymenolin;Ludovicin A;Michelenolide;Paucin;Pleniradin;Plenolin;Ridentin;Salonitenolide;Vermeerin;Vulgarin;Hirsutic acid C;Illudin S;Phomenone;Mucronine A;Ascosalitoxin;(-)-Abscisic acid;(-)-ABA;Pentalenolactone D;Neopentalenolactone D 2M+Na;M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;M+2ACN+H;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;M+2Na-H;2M+Na;2M+Na;2M+Na;2M+Na Multiple InChIKey=JLIDBLDQVAYHNE-IBPUIESWSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=TXTINTVPMBCGKO-XVNBXDOJNA-N;NA;NA;NA;NA;NA;NA;InChIKey=NGPDZEACIWDCKX-UHFFFAOYNA-N;NA;NA;NA;InChIKey=YTPWZBXRZAQHQB-FBMGVBCBNA-N;NA;NA;NA;NA 551.2574 97.1 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 551.2928_43.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1239767.042 581483.3499 1066892.098 330013.5626 511662.7773 1641719.784 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1270372.542 994627.013 1408906.563 1033473.906 1216758.023 1076344.041 0 0 0 0 0 0 0 0 0 0 3528787.606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 954900.2988 867947.0915 1104690.672 1216739.226 887679.5807 874894.7637 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 956453.7284 1229940.057 1570879.867 1299777.551 C11712;C18557;C20009 Teprotide;Milbemectin;Iriomoteolide 1a;Iriomoteolide-1a M+2H;M+Na;M+2Na-H Multiple NA;NA;NA 551.2928 43.7 4;4;4 551.3391_28.7 0 0 0 0 0 0 0 906650.4451 0 0 0 0 1067010.227 0 0 0 0 0 0 0 0 0 0 2674226.713 0 0 1560336.052 0 147549.5065 0 0 0 0 0 812912.3043 0 0 0 195803.3603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 566020.6017 0 0 0 1129523.158 0 2331897.297 0 0 0 0 0 0 0 0 0 2853902.309 0 0 0 0 0 0 0 0 0 0 0 1245927.437 0 2108217.683 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2940910.001 0 0 0 0 0 0 0 0 0 0 0 0 0 1021568.404 0 0 0 1336969.194 0 0 0 0 0 0 0 0 0 0 462652.9369 1885534.758 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1210177.392 1871795.266 0 0 820719.1381 0 0 0 983379.0401 1834754.25 0 0 0 0 1026044.745 0 0 0 0 1925733.213 0 0 0 4209805.453 0 0 0 957447.4614 827526.2403 0 0 0 0 0 0 0 C06535;C06931;C11969 Physostigmine;Eserine;Cyclobenzaprine;68a-Seco-68a-deoxy-5-oxoavermectin 2a aglycone 2M+H;2M+H;M+H-2H2O Multiple InChIKey=PIJVFDBKTWXHHD-HIFRSBDPSA-N;InChIKey=JURKNVYFZMSNLP-UHFFFAOYSA-N;NA 551.3391 28.7 4;4;4 551.385_29 0 0 0 0 0 0 1174561.075 1494514.75 2685073.303 2016623.909 2403001.371 2577933.788 2305052.17 1700818.265 3597477.817 1962922.438 1463429.887 3072013.165 2552239.907 1946949.833 1606526.205 1844862.875 0 3263360.997 0 0 2388217.47 3380433.638 3273210.185 27011096.77 6240449.437 3150464.128 1810560.6 3339769.486 1915195.309 22732249.15 2497619.323 4508023.351 3138635.857 2864871.084 4312080.567 1470337.52 1572602.013 1376649.161 0 0 0 0 5573203.952 4320455.558 6511682.12 8390312.872 0 0 568677.4505 2069613.067 0 2327682.37 0 0 12269163.37 0 5834326.059 0 2206698.462 6024366.985 12105811.99 8939401.169 4084661.382 2152902.089 9940584.279 8841980.542 0 0 0 5126333.07 6209512.565 284335.4376 3608045.013 1391866.167 2709863.189 2662048.175 4724842.928 6754978.878 0 0 3702450.085 0 2676135.407 1346634.186 0 3337299.443 0 0 0 0 10078884.77 0 4877834.159 0 0 0 2780154.46 3706162.662 513955.1038 1707222.446 7092729.923 14675702.82 5185873.163 4632659.192 5871445.555 0 2584118.946 3022867.483 11711105.28 6011237.024 7979305.205 12080632.8 4586340.372 1769772.113 0 0 909424.9721 0 4252163.52 0 0 0 7259162.479 2050091.066 814713.8974 3364277.328 7785288.865 13842148.78 4491302.916 1831722.035 0 0 2991852.139 0 0 0 0 0 0 0 0 0 0 0 3092924.929 748198.0792 859403.5729 866684.8364 1544632.073 591824.0576 17735326.7 28556736.77 5799678.996 1545813.773 3704657.724 4053061.591 0 0 2627630.568 3735595.919 5150869.551 0 0 2680430.386 940919.4864 4095339.556 2400787.61 3276396.875 1409392.448 4049498.149 4078065.131 8645236.469 5872532.391 5333465.666 2712526.164 2481789.948 2785652.312 753634.4435 1013362.225 0 0 0 0 3036102.44 880845.8776 C09879;C09886;C18795 Lycoflexine;Magellanine;MGK 264;N-Octylbicycloheptene dicarboximide 2M+H;2M+H;2M+H Multiple NA;NA;NA 551.385 29 4;4;4 551.3956_26.1 0 0 0 0 0 0 21223282.67 27494306.07 35259891.18 27673724.85 32517380.45 39802554.55 52373218.27 39418860.63 33452597.69 32542527.77 30848196.79 30813046.31 47882324.84 32870472.51 28715452.05 31766264.8 2984372.084 45483815.16 0 0 28361588.61 63501174.68 19036416.33 31308751.29 45908870.17 27473273.55 3892886.577 29705926.22 34727848.23 28482537.73 35072562.26 21549868.92 22120533.7 35253382.31 32462137.08 28861020.8 29403753.11 29389065.05 0 0 0 0 0 0 0 0 0 0 43728480.84 25152118.39 0 28754675.64 38201488.53 30831987.84 28248384.06 29276562.98 36724691.2 14520044.84 29150979.09 44389756.71 31914920.02 24625809.3 38786011.34 21698968.9 67602884.39 38321094.53 0 0 28247957.12 39609323.89 38818131.19 25420761.44 32475498.76 22691629.94 37459676.12 27189454.13 50037818.48 31944777.61 44120506.02 33213136.03 32094865.51 25815810.85 32252284.62 26136904.58 28413788.92 34393356.84 0 0 0 0 0 0 0 0 0 0 29249220.2 40736288.46 21065051.58 19267941.22 39833341.46 58544536.64 66113336.48 33869033.91 28843318.4 20959578.47 34915378.89 39423383.54 44210632.12 28496631.91 30405465.34 45078139.6 37381672.68 34577714.36 0 0 27258668.04 32703490.52 33341063.61 28332424.94 26400515.46 28062323.15 35315181.68 26581697.04 26092655.97 27922433.87 50159124.84 48156002.66 20554575.34 22867279.76 27568150.46 29041176.54 32055723.61 38571605.94 0 0 0 0 0 0 0 0 0 0 36333030.75 25570803.76 21480077.02 23612484.92 32459176.59 18827505.29 26730229.3 29257134.76 38768683.17 22807272.76 31948058.23 28627328.52 0 27296164.6 53109069.77 35549835.39 45206811.01 0 0 35101271.38 29269877.18 53359344.32 29252378.44 33581875.58 31099914.71 40603740.83 28742215.58 67455569.4 22785085.58 39402564.76 37444952.72 43144152.67 29117468.29 24230229.15 15762662.47 0 0 0 0 0 0 - - - - - 551.3956 26.1 4 551.4112_25.9 0 0 0 0 3469489.168 3482897.191 0 2765454.284 0 0 0 0 2987550.127 0 0 0 2206099.893 0 0 0 0 0 1658046.992 2090000.615 2078425.713 1135984.388 908446.4607 0 0 0 0 0 699390.9492 0 0 0 0 0 0 0 0 0 0 0 966541.016 808860.572 0 0 0 0 0 0 1171392.143 1504782.632 0 0 0 0 0 0 0 2764906.703 0 0 0 3178638.773 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4358259.547 0 0 0 0 0 0 0 0 0 1796856.473 469120.3784 0 0 0 0 0 0 144156.8364 141741.2079 0 0 0 0 0 0 4740328.04 0 0 0 0 0 0 0 0 0 0 0 195457.7102 290451.7942 1642621.129 0 0 0 2477668.34 0 0 0 0 0 0 0 0 0 0 0 2750433.15 0 1022111.211 811001.4945 0 0 0 0 0 0 903239.1501 862047.3131 0 0 0 0 0 1635248.663 0 0 0 0 0 0 1670324.424 0 0 0 0 1004287.148 887287.7349 0 0 0 0 0 1666123.9 0 0 0 0 0 0 0 0 0 0 1275303.723 1138080.521 0 0 0 0 - - - - - 551.4112 25.9 4 551.5033_28.1 0 0 7272550.189 3916834.301 417396.9505 348150.3619 4586715.783 4777777.97 1369624.621 2679017.372 1471316.146 2626540.581 2262098.033 2439721.418 3439066.044 1784393.516 2687787.312 5060536.211 2095617.898 3353438.428 1473766.756 260096.7723 3357308.955 2415761.851 31174.88877 718061.013 3225763.469 1126448.194 1069133.245 0 2596224.616 3117887.78 1876081.884 849111.9466 2608663.465 0 2790818.061 1422395.476 5674911.204 1064206.03 3487003.712 0 2067081.236 1915530.341 618495.0687 746588.4078 0 0 0 2498851.411 0 0 2288277.07 2848012.375 1484928.754 3800757.059 2262256.14 2971231.601 2492885.279 2227368.357 2763094.482 1634651.421 4049194.669 2426093.164 1341101.821 2653255.569 2460498.179 1978738.05 3171680.654 2632000.146 2031516.523 2177827.952 2403094.226 1571670.582 1777511.789 1792981.957 1434464.178 1455983.209 1851507.66 9261029.085 1684699.773 2446043.135 1580220.899 1046010.909 2435502.907 2353165.088 1794812.315 1529826.464 1683989.366 1945690.645 1848314.297 3342173.92 984280.026 1052234.227 0 0 2695234.316 0 1283179.433 3420565.076 656455.0792 1215858.097 2235227.018 2822239.013 3851011.091 5127080.561 3188308.31 1092999.565 1561974.818 2925613.341 0 4067461.164 2331597.035 2470526.498 4907781.699 1976664.891 3175907.235 1867116.392 2095892.692 3584826.3 1684069.836 618787.4522 3794182.754 3907342.137 4880749.397 650164.383 2169170.172 2952554.634 0 2921045.017 3263573.252 3303605.985 2156388.049 3098617.975 430279.2064 3209486.533 1814736.452 3939225.431 1814086.062 3370575.759 0 0 1474166.759 6639173.048 1059311.963 4325147.421 2205256.599 3696696.613 1386513.647 1557615.291 2766364.969 2621312.582 1228502.764 2469165.581 1235686.561 1443789.193 0 0 1384940.176 1222014.598 2257479.97 1912483.455 1436771.963 8083173.404 3330816.759 2254010.047 2463166.141 1395303.021 1317448.046 1249837.646 1495581.19 2669452.722 1463346.716 1121206.542 963720.6073 3132087.036 1579045.667 1194779.613 949072.0165 3714724.708 2384825.185 2822228.123 4069049.814 3769940.802 2587378.958 1145488.32 1200749.417 0 3551334.827 0 0 NA 1-O-(1Z-Tetradecenyl)-2-(9Z-octadecenoyl)-sn-glycerol M+H Unique NA 551.5033 28.1 3 551.8457_66.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1009285.321 0 0 0 0 0 0 2614595.633 0 0 0 0 2062923.588 0 0 0 746652.2226 0 0 0 0 0 0 0 0 1339172.476 0 0 0 0 0 0 0 0 0 0 0 0 1134548.755 999826.4472 0 497206.7461 581090.6911 0 0 0 399234.8915 0 0 0 1821340.96 0 0 0 0 0 0 1254532.645 781680.8886 402432.5272 876757.6235 0 0 436910.688 0 2005930.507 0 0 0 2269763.746 2644337.938 1370814.554 2858374.663 0 0 796701.2898 0 0 0 0 0 0 0 0 0 0 0 1917760.264 0 0 2296009.857 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213834.1701 0 0 1344317.779 0 0 0 0 0 0 0 2234882.516 0 1997423.21 0 0 0 0 0 973170.1753 0 0 0 0 0 0 0 1912173.057 590800.0369 0 0 0 0 0 0 0 0 0 0 3754914.564 0 1073515.437 0 914213.7525 0 0 0 1001080.783 1649383.91 0 0 0 0 1216942.645 0 0 0 0 0 0 0 970551.6314 0 0 546841.5289 0 0 0 0 0 - - - - - 551.8457 66.8 4 551.8912_27.3 0 0 0 0 0 0 447582.3753 260929.2126 1174759.687 666841.5618 871329.6314 925613.2662 0 1024962.307 1025482.586 0 2000390.89 776137.7317 0 1210474.189 431473.6287 785204.5311 0 1452470.3 0 0 0 3152742.232 963984.7352 0 2563354.662 1331647.176 0 0 789980.8204 0 0 0 225033.8749 1219828.103 0 316305.0403 0 700321.4327 0 0 0 0 0 0 0 0 0 0 1079918.897 1170669.502 0 117378.5077 0 0 1472819.438 0 1380568.916 681794.5305 144561.1807 720684.5183 2244507.033 705310.0397 545849.6412 685226.4197 2872460.127 0 0 0 0 266200.1161 831222.0787 1086097.094 709694.3097 0 822904.8412 518556.1337 1853898.843 0 2428230.245 0 0 215910.4291 0 1054397.747 745029.9593 1536480.285 0 0 0 0 0 0 0 0 0 0 0 1437133.166 0 0 2974113.01 1905308.134 1735640.569 930965.8391 605951.268 0 964957.9613 0 1429048.779 657891.1 868031.163 2045525.584 899982.5014 1714328.632 0 0 589379.9309 0 921272.0619 0 679104.4942 1262331.046 735616.6717 0 0 464222.1099 0 970635.1488 0 445171.0644 0 1022600.369 890829.419 1091775.735 0 0 0 0 0 0 0 0 0 0 555084.3807 426126.294 566212.8318 449826.3832 702471.8485 353644.9592 5988880.475 0 1090545.087 672112.3587 896709.4669 922172.5927 0 846699.8601 910230.0805 651257.6711 1484023.644 0 0 0 899072.8572 1156656.981 630471.5082 881906.7095 955558.2509 695374.9675 601184.8265 1643974.921 330269.2949 924493.0788 486199.779 818330.4333 917782.6405 421475.0533 299791.2595 0 0 0 0 0 0 - - - - - 551.8912 27.3 4 551.8957_42 1781684.916 596940.8306 543540.6086 638319.3702 1577023.769 0 11087560.17 15742736.29 18926605.55 15447537.33 16755496.8 22807213.34 30340781.09 20742548.06 20828896.91 17933109.48 15192579.92 16901261.05 25033765.64 19572151.05 15306071.22 17349395.91 996827.6231 25444234.66 1795260.292 2299281.578 15765415.64 33631217.26 13056592.69 15366429.77 27261546.96 14370319.37 2340491.195 16418328.06 18895412.2 24684624.67 20646098.11 13660675.92 11864170.02 21430806.88 21792717.41 15222534.14 15101237 14780515.87 1508237.483 1258450.27 1225768.735 882128.5881 564622.0468 0 0 0 0 0 25036324.47 14496144.75 0 15356963.93 20241757.4 17426699.05 17002332.54 15388945.54 21705432.51 7813667.819 16887429.5 25559948.88 19636887.9 16160863.33 23203614.54 11492443.59 37931527.66 19873762.11 0 0 15439472.46 22931652.28 21259167.21 13703788.83 17647430.5 15029821.76 20838377.31 15226616.12 26148879.14 16924226.05 22226411.23 23261511.91 18629238.96 13995240.26 16285269.6 14197734.21 14745595.69 18319314.36 966248.7287 1104542.629 0 0 0 206115.7626 60331.80366 495679.3634 536648.8884 482114.7381 16504428.68 22118856.32 12142041.38 10960142.31 24023865.8 33175828.59 35861311.68 18145204.8 15540218.83 12819242.6 17897240.12 21791967.62 21782923.8 15849637.4 16505111.78 25267085.69 20158623.88 18336173.5 396283.0171 219658.6845 15817358.9 17864236.06 18180908.64 15048044.64 15344127.82 16510091.2 19825952.25 20122199.87 14729730.85 16356085.77 28365091.17 27294217.51 13849754.59 12663529.73 15419943.97 16782455.57 17248638.59 20695513.09 831848.0861 634897.4892 0 180601.5935 307193.8849 1707823.387 1939282.825 2273045.523 2112627.167 2017970.798 20160168.57 14039502.9 12051054.08 12487118.3 18993719.89 10501163.18 18564259.73 19335892.46 23934118.81 13408046.03 18656307.74 15654907.72 0 12146234.6 26372339.32 21056734.49 24545031.98 2366564.922 2015622.063 19094626.84 16526319.68 30727010.52 15255270.4 19904174.33 17793817.97 22637761.65 17062015.55 41655308.18 19572435.77 22751431.43 20375389.3 25391033.81 15627381.63 14421772.34 9117848.811 2518809.345 2869195.127 1846711.815 2007657.214 1808168.645 3113900.242 - - - - - 551.8957 42 4 552.0158_101 0 0 0 0 122237.2289 349185.8415 0 0 0 216007.3118 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262398.2881 142138.3033 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1302960.774 0 0 0 101649.2423 0 0 0 0 0 0 0 0 109175.017 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1937041.073 0 0 237151.8145 242134.9418 0 0 0 0 0 0 0 0 0 0 0 0 0 144085.8429 195833.7513 166173.3878 199544.9922 0 73247.47875 590144.2963 0 0 0 0 0 0 244649.4749 188573.0771 0 0 0 166247.7421 0 0 0 0 0 135591.349 0 0 0 0 178248.0259 0 119738.6963 0 238362.6606 227767.5864 0 0 0 0 0 0 0 0 0 0 0 0 0 178498.0696 113590.8288 171544.9765 0 0 82934.13303 0 0 0 0 0 0 0 216475.099 221809.9787 0 185617.0536 198384.1635 0 0 0 0 0 0 0 0 193997.1967 0 0 0 0 0 244980.6992 234055.2783 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C13016;C18434 Carumonam sodium;Lufenuron M+ACN+H;M+ACN+H Multiple NA;NA 552.0158 101 4;4 552.0514_24.8 0 0 0 0 0 0 0 0 0 0 0 0 139574.8679 0 0 0 0 0 0 0 0 0 0 1336835.059 0 0 0 0 0 4610274.189 0 0 0 0 0 3792105.135 0 0 0 77570.57782 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 497943.2169 0 0 0 0 703674.9005 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 712757.496 1698274.471 0 0 0 3529893.168 0 0 0 0 0 0 0 0 0 454884.6973 2800155.93 0 0 0 0 0 240935.4958 0 899390.3448 0 1445007.672 1637653.333 0 0 0 308090.4536 0 0 0 0 0 227223.1419 0 0 0 0 0 0 0 0 0 0 466908.0192 0 0 0 214502.7784 0 4592866.942 6641437.878 0 2128734.058 318099.7839 0 0 0 0 0 0 0 0 130815.3489 0 967403.3872 0 0 572656.9514 385599.0943 0 1037227.905 191796.5734 243002.1703 563596.8394 473763.6574 229498.9552 212412.657 0 0 0 0 0 0 0 C01222;C05344;C14830;C18430 GDP-4-dehydro-6-deoxy-D-mannose;GDP-4-dehydro-6-deoxy-D-talose;GDP-4-oxo-6-deoxy-D-mannose;GDP-4-dehydro-D-rhamnose;GDP-4-keto-6-deoxy-D-mannose;GDP-4-dehydro-alpha-D-rhamnose;GDP-4-dehydro-6-deoxy-alpha-D-mannose;GDP-4-dehydro-6-deoxy-L-mannose;GDP-4-oxo-6-deoxy-L-mannose;GDP-4-oxo-L-rhamnose;GDP-4-keto-6-L-deoxygalactose;Flufenoxuron M+H-2H2O;M+H-2H2O;M+H-2H2O;M+ACN+Na Multiple InChIKey=PNHLMHWWFOPQLK-BKUUWRAGSA-N;NA;NA;NA 552.0514 24.8 4;4;4;4 552.133_81.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 901925.1554 0 0 0 0 0 0 0 0 0 1572758.65 0 2102102.254 99268.33337 0 774517.9286 604378.2246 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231427.0293 898943.8274 0 1325195.445 0 0 0 1506076.269 0 79327.29351 0 0 0 0 0 736769.7581 0 1556598.478 164726.835 0 0 420684.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1029845.658 0 0 234712.7483 887349.9534 0 1102130.126 0 750023.5345 0 0 0 0 0 0 224433.6621 0 0 452533.2517 0 0 0 1282269.145 204805.8106 0 0 774333.6397 0 0 0 0 281744.6701 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150734.061 3358589.048 551220.816 0 0 0 0 0 0 0 487350.7612 0 0 0 505520.7372 2668568.845 1360498.773 204250.5299 0 0 904215.8284 587450.3307 383734.0629 349420.8122 448352.0367 412301.0678 0 0 0 0 0 0 C05125;C10103;C15343;C15677;C19793 2-(alpha-Hydroxyethyl)thiamine diphosphate;2-Hydroxyethyl-ThPP;Luteolin 7-O-(6-malonylglucoside);HR1917;44-Di-2-imidazolin-2-yl-2-nitroterephthalanilide dihydrochloride;Leinamycin;2-O-2-O-(alpha-D-Mannopyranosyl)-alpha-D-glucopyranosyl-3-phospho-D-glycerate M+2ACN+H;M+NH4;M+H-H2O;M+ACN+H;M+ACN+H Multiple InChIKey=RRUVJGASJONMDY-UHFFFAOYSA-O;NA;NA;NA;NA 552.133 81.4 4;4;4;4;4 552.1909_99.7 0 0 0 0 1854402.136 1463746.566 217830.2841 134456.4323 1150349.085 619068.3378 720543.3602 866800.8839 1314102.814 243054.8734 629260.6557 514346.4987 320100.9471 43932.48583 358926.8145 0 310608.7001 1030598.686 169158.4228 509957.2537 1365940.305 957571.6413 285986.2924 359130.9439 346246.2062 1252440.439 353860.6951 771148.4193 1189693.627 337779.0133 186934.1463 703330.6162 598553.8014 545333.103 205973.3841 594049.5016 1458320.436 2233752.883 260548.9911 375336.4951 963436.4168 1109785.103 0 0 0 0 0 0 201277.1235 290625.4269 660787.5212 247573.5972 106387.9159 0 378402.4957 664871.5432 88305.64848 238512.1177 1123461.18 114539.6239 0 364310.689 48162.53356 175647.2863 1138024.06 655850.4584 318634.3926 2385123.404 351027.3702 272133.8662 2270053.188 425910.8102 460258.7721 0 627410.814 1048647.242 542103.7617 868640.7782 349564.8448 1107299.145 259597.5521 1929057.248 715183.1305 1164324.568 622452.3657 1244745.644 161951.704 1115883.017 1301608.894 978418.6965 0 0 0 0 0 0 394610.9441 313381.3923 734371.0726 304247.3481 657147.9058 233538.16 493157.1149 385779.2272 390469.2166 3576633.747 1784558.708 252649.0054 1177509.283 279783.2729 471112.5981 312703.1139 521110.9558 612706.1048 365447.4808 276973.3521 297458.7685 0 274981.7513 335208.1708 1219021.172 615650.4282 367258.9383 375250.0913 937185.076 1287973.415 782507.5326 555268.3023 950800.4568 309656.3439 636469.3445 392555.4317 587434.3615 277272.5464 246216.4828 561181.0726 848976.9327 745133.6115 0 0 0 0 0 0 180506.1664 0 261845.0385 0 122331.1733 201838.249 655090.2246 460509.2358 624420.1317 0 229569.0529 1075928.978 1280182.032 1052753.521 1269375.648 0 0 1348624.064 290529.1558 0 0 724361.8879 723888.6197 0 0 922828.9843 640290.711 2217739.265 1284663.961 81381.89904 618606.2186 940649.3946 534895.358 867684.7712 830589.131 52578.61753 1057668.62 1158388.332 1216118.578 0 0 0 0 C10309;C19966 Cercosporin;beta-D-Glc-(1-4)-alpha-L-Rha-(1-3)-beta-D-Glc M+NH4;M+ACN+Na Multiple NA;NA 552.1909 99.7 4;4 552.1965_25 207839.7499 0 0 0 0 0 4792573.314 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 805708.4267 663759.7622 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241766.2083 324880.4953 0 0 518635.2394 0 0 0 0 0 0 0 0 0 2500697.064 0 0 248752.2416 116417.872 0 1585246.162 1992912.655 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2900211.186 0 2264150.035 0 679428.0115 2581503.419 0 0 371773.8034 0 0 0 71599.59587 550170.0529 0 0 446236.0417 1980699.622 0 0 0 0 0 0 0 0 1191146.936 124033.7728 0 0 142726.6414 354160.3651 3129404.851 3835791.466 0 284667.4625 2973607.985 0 0 0 0 0 0 0 0 0 0 0 0 810269.693 0 174356.2478 450170.7781 1457242.443 0 0 369010.0726 0 0 0 384737.0005 2144604.897 215319.2307 1170697.069 586866.5058 261859.8738 0 0 0 0 0 0 0 0 0 0 0 0 0 6069063.063 6283440.534 0 0 206095.321 214522.4592 0 0 0 0 0 240018.0966 0 0 0 0 0 0 466845.9426 726304.1405 0 0 0 323185.6815 - - - - - 552.1965 25 4 552.3855_28.1 0 0 0 0 0 0 2836778.616 4075938.437 4552569.301 3635599.263 5663258.705 5063905.266 4069636.568 3630709.264 4242827.928 3105067.331 2868341.679 3546906.19 4593782.237 4126490.703 3963702.708 5742892.312 3948232.347 6988470.328 0 0 6828269.089 8273942.242 2183001.9 70503045.29 4093157.784 4581653.379 4900807.982 5149533.964 3158815.808 72531188.05 3798829.295 2175076.835 2877654.209 5401822.923 4827320.916 4400111.682 3769885.947 2920450.538 0 0 0 0 0 0 0 0 0 0 9437868.411 1066935.981 6303199.184 16383307.89 5198124.677 4958927.181 4405053.629 9724134.262 17302803.12 0 10532380.31 12079233.99 13079832.4 9376036.877 8380024.678 3108082.449 17126345.47 18536719.62 0 0 7050104.032 25399228.51 13948594.46 7744037.254 8996517.226 0 3259732.355 13715287.15 25918212.81 6825683.57 10644783.36 0 5405355.686 6203654.157 5777130.039 5062362.563 4417893.952 9962691.319 0 0 0 0 0 0 0 0 0 0 2108789.009 10985826.48 0 0 6996993.668 28659406.77 33149880.82 2343308.259 5674184.471 7297814.224 9449406.769 25399108.11 18435941 15370840.42 15673642.82 28667770.75 12446477.18 11282435.86 0 0 5451697.337 9934029.981 4990606.869 0 5712464.554 6650677.772 9030209.181 2517868.211 785392.3749 5474738.725 12106080.65 22590561.74 4564609.365 0 0 6403544.441 0 9134183.065 0 0 0 0 0 0 0 0 0 0 6801370.727 3851371.419 3408357.893 3368680.749 4330999.039 2392569.75 66273235.19 68769503.62 8377894.186 3867332.753 8855151.357 6045999.19 0 0 0 4708572.574 7097594.622 0 0 4886082.049 4177660.462 4760587.078 4607915.505 5164394.793 7540428.23 5334223.385 5776270.37 7931191.462 3346213.295 4290877.882 4805310.809 4360431.64 5393977.351 2788797.74 2431408.094 0 0 0 0 0 0 C07556;C14673 Rocuronium;Cholesta-57-dien-3beta-ol benzoate;7-Dehydrocholesterol benzoate M+Na;M+ACN+Na Multiple InChIKey=YXRDKMPIGHSVRX-OOJCLDBCSA-N;NA 552.3855 28.1 4;4 552.4003_28 1296165.835 0 0 1750484.306 0 0 613145.5126 2097326.068 2987872.181 2412460.44 6668584.06 2728208.488 4616365.605 2750215.314 1596476.381 2134905.509 1318414.049 2922547.032 4800087.605 3568694.905 1693983.596 4048923.238 0 4456659.299 0 0 0 6044370.758 425212.666 0 4063521.229 2397985.573 0 2396527.524 2972306.046 0 2501612.708 1854301.311 1309012.546 4730939.451 3186335.384 3865777.654 2884112.85 2525413.906 0 0 3436281.988 3811211.937 1031824.396 1679364.09 2700207.847 2310888.314 0 0 3441248.915 1695932.258 0 2302613.388 3288979.141 1815741.566 2221376.686 2450381.388 3614906.236 1350823.081 2892710.597 4128958.308 3217428.451 2799682.245 2866339.56 1642412.108 3206939.454 3100931.824 0 0 2488338.934 3414319.415 2626946.234 2042514.431 2448079.399 2057155.178 1929701.39 3271402.113 5416077.635 2726022.619 2451309.291 2150527.876 1936887.963 1962508.033 2466425.711 2249818.195 1730192.481 2545989.771 0 0 9769194.955 2634270.362 1966357.015 4286228.784 8172326.273 2692825.056 0 0 2465659.583 3280937.627 1874830.827 1940993.509 2905584.469 3192968.934 7182039.733 2655130.9 2131321.834 2296500.329 2155191.271 2404164.035 3196517.352 0 2090984.075 2898635.121 2479195.608 2738718.013 0 0 1985351.109 2300343.604 2771804.704 1913066.777 1889659.924 2858280.845 2393754.902 2521278.09 2293908.601 2325904.492 3994820.057 3167182.629 2477698.403 2025299.214 2066517.245 2127859.839 0 2423978.852 0 0 0 7654406.926 1628307.538 1431508.367 0 1034861.078 0 0 3071408.566 2033918.667 1446115.046 1699740.097 2420940.96 1163210.322 0 0 5028310.215 2171527.003 2331919.104 2770335.273 0 0 0 2574354.518 7280613.164 0 0 4558956.269 3274192.572 4396443.011 1977693.194 2781936.964 0 2578900.878 2198433.44 9981277.612 2187103.026 2251062.701 2666474.243 3011418.181 2225260.956 2059179.409 1199358.981 0 0 2154408.638 1691950.825 1843030.509 1268878.377 - - - - - 552.4003 28 4 552.605_55.6 27464439.37 18132609.57 19562615.64 16874616.78 44887028.53 54223694.84 21419610.21 40804412.66 37302038.23 45909088.89 50872705.92 46362548.11 36640916.86 49783923.23 38614804.85 55563893.96 48274457.89 36983416.73 52801154.2 43447368.36 43772658.47 56728636.04 32743832.24 45659692.14 49690542.31 50343355.21 37343152.09 39340295.56 52613369.49 45436014.54 50672336.8 48794289.99 46077859.65 49301398.48 44744543.38 44435972.84 40648638.05 48835088.22 38549511.88 37796255.98 38975074.44 50524764.94 56670165.45 55915601.76 41473525.32 41636317.03 21546305.94 19134930.45 19138137.63 19190122.28 17917786.58 21528371.23 33382987.98 29313949.51 53717650.03 46237130.71 35030087.05 46362802.64 44034518.75 47542356.4 42736709.42 50410912.07 55187296.86 42781176.52 48171607.92 38962085.53 41810848.11 46667039.01 45348409.66 49527272.82 43192723.94 50279129.45 31142713.33 30319363.5 49828800.13 50355621.92 53293343.62 41560646.04 41762870 49228956 41335694.91 44977012.1 50933964.37 47929157.01 46001231.94 41874080.96 45531395.66 48030717.85 46646890.89 56615842.01 36661176.93 48626929.9 44861201.68 42627354.21 19156125.93 14187007.69 12527107.58 20926623.78 25482712.71 24525471.94 34596652.9 30712387.7 57090665.78 52250050.68 46612689.35 47603995.28 53642264.9 61340263.68 49161305.84 27937022.52 36814412.2 39169368.26 49443733.05 42975890.49 40974509.26 43482767.6 43363189.34 40749736.98 35216189.88 37763430.13 34417114.13 34045756.51 52773173.95 41312379.26 45378167.72 50210752.06 50982614.74 44678930.44 45469472.27 44861827.35 53836411.66 33209750.27 42053708.58 32021892.4 48017158.76 38590536.41 46655633.78 42349350.73 57753970.79 44225843.08 37982673.53 35137132.43 15908520.7 18083369.84 18511281.66 21010153.28 21612263.99 20178451.26 24606551.75 24589650.63 44894945.25 41254412.64 30600930.68 32605941.56 41059401.43 38229913.88 41956880.17 55223748.11 30174906.21 35158258.84 43738287.21 45061696.92 37171208.31 37265689.02 40262543.77 47945913.13 41769144.62 33553049.4 27474652.17 54621788.04 52317984.43 55913158.66 40927489.25 36173365.62 48881878.77 62850538.32 56120865.19 46802440.62 55591671.49 53331521.86 48336450.12 47492873.49 46783453.32 48486500.64 52393336.94 38539152.45 41419968.96 30438388.06 29637770.66 24013756.14 42526641.43 - - - - - 552.605 55.6 4 552.7217_25.9 0 0 0 0 0 0 0 1531659.835 2145145.521 0 1529434.197 0 2799033.47 1068654.688 0 1586491.843 1141518.606 1655998.527 1880166.563 1372858.852 0 1867442.283 0 2225370.249 0 0 2246729.743 3829503.591 0 0 2140420.983 0 0 2181847.778 2185071.097 0 1680865.969 0 0 1565005.353 1415025.878 0 2058283.907 1449041.459 0 0 0 0 0 0 0 0 0 0 2546194.43 659228.0334 0 0 1277050.237 2941795.12 1120100.428 0 0 0 759937.4536 2868377.949 1247253.842 1809492.026 0 634005.9138 3957255.539 1574789.694 0 0 0 1803297.138 1227492.203 0 1453875.176 960170.2322 0 994950.8661 2299773.836 0 2339191.816 1614601.069 1319816.343 862521.9098 2513855.583 0 1739391.267 1397048.973 0 0 0 0 0 0 0 0 0 0 0 1490859.635 1263024.694 0 1963791.755 2926142.317 0 0 0 0 0 0 807478.2861 1052114.993 0 1510927.321 2751272.014 2563438.949 0 0 3319483.876 1035508.877 1703175.484 2354966.282 1347282.813 1522676.077 2855973.75 839268.4969 906929.522 0 2212944.143 3514971.392 0 0 0 1408544.828 0 2298997.874 0 0 0 0 0 0 0 0 0 0 0 810894.8127 0 1421370.858 2887406.469 0 0 0 2464791.842 0 2167722.632 0 0 0 0 1830560.725 1450238.196 0 0 1688069.216 693512.7947 4020631.421 1172159.107 0 0 1956146.318 1586667.306 3919457.392 0 2140411.071 1397276.162 2930091.238 1708339.365 1410218.792 841066.1913 0 0 0 0 0 0 - - - - - 552.7217 25.9 4 552.7769_65.2 0 0 1158390.089 1644046.261 0 2579926.116 552942.9105 523665.4424 0 0 864574.5088 0 0 0 0 456157.3799 0 439709.7788 501141.3567 444034.6283 0 534904.3696 0 911715.758 0 1173090.372 0 0 0 0 0 0 0 608078.8232 0 0 0 290348.1818 0 907891.6542 0 0 0 1155356.094 1382652.013 1421673.134 3728435.584 2196797.339 3390933.705 2790250.692 2935729.409 3237732.533 0 291893.8728 0 371605.4323 390351.95 0 535413.9247 0 325987.769 0 0 0 426817.5808 1148142.692 0 456580.549 0 1072138.459 331643.5345 294816.2788 0 0 0 0 693102.5215 0 495610.3218 706074.9726 2055175.939 512369.4151 0 0 0 0 0 1061677.889 563572.2666 0 703774.6555 460866.1058 0 0 2536187.73 2804587.638 2559906.085 3267064.302 2458044.349 2349840.721 0 321479.8639 0 0 0 871443.7961 0 0 0 0 0 0 0 0 0 513146.3818 0 0 517232.0435 759925.3458 306760.0366 260345.2626 0 0 0 768632.1996 327914.984 415707.3856 0 0 0 0 0 0 0 0 0 638565.5626 0 0 198300.6011 0 2495248.768 2380931.808 2912669.555 2354371.99 1317263.154 1601489.752 593726.9715 98540.51634 0 827307.5084 0 776383.7758 0 0 0 0 509461.4902 0 0 0 0 0 0 0 0 149035.9407 96750.22955 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1571723.717 1453078.517 2551053.286 0 - - - - - 552.7769 65.2 4 552.795_60.3 0 0 0 0 1184056.06 0 0 0 0 0 0 1938942.537 973048.9874 0 0 0 853296.0866 0 0 0 0 0 0 0 0 0 0 3750207.46 0 0 0 0 0 0 0 1192612.555 0 1316542.317 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146525.9381 217495.2956 735537.3553 0 0 0 0 0 264255.9954 0 5811783.912 0 0 0 0 0 0 0 0 0 579069.3375 96484.96738 0 873296.5551 0 219849.0943 0 914526.3655 352729.4463 0 380127.3758 0 593609.1494 309841.5872 850546.0344 0 0 350742.9883 0 0 215052.6474 0 0 0 0 0 0 0 187224.3815 0 1036943.696 269602.236 0 0 0 519179.2136 7465329.048 0 0 1623851.111 4019227.788 633076.823 189452.4098 0 0 215137.8541 0 0 0 165701.5132 311423.4127 0 0 0 0 0 559814.6998 623332.4082 0 257262.1397 331493.3791 397643.8554 230259.0633 426297.0326 0 391771.1511 597967.5461 255628.2046 0 384970.8148 0 0 0 0 0 0 0 0 4574266.056 0 0 0 0 0 0 0 0 609390.2472 287824.3055 0 0 0 276735.6291 0 0 0 0 0 0 0 0 2923965.608 562905.5045 935998.3254 423174.5969 312395.4781 0 890419.4546 384734.5398 0 0 3164975.501 418970.2372 283106.9966 134099.3283 0 0 0 219842.8176 - - - - - 552.795 60.3 4 552.8018_63.8 7132222.023 0 3108794.272 3137809.825 11883605.2 12115885.91 12457974.68 11894486.29 13256386.05 20998804.88 22429054.76 20185714.92 14715270.72 20529576.53 12689138.15 18494806.83 8865032.13 8383040.209 18697140.95 19575811.55 21949501.64 14275664.61 8006693.636 12058404.78 12105946.5 13016001.51 8715908.491 21591444.09 12974103.24 15023547.2 13784074.61 16102842.68 11044182.84 11477654.53 15814657.42 18742483.89 21652800.99 11414626.95 12754127.64 11451185.99 11759174.38 14154029.47 15446192.2 14357715.09 13388333.59 12616227.57 2210435.098 2086701.039 0 2204218.027 2151451.322 1750230.253 7710352.109 7103839.228 15992106.05 15071713.24 13347052.92 14438100.27 12193959.02 25566235.66 13600138.71 14272809.66 16160254.7 17442252.19 11986971.41 10422340.73 14437797.47 16482146.8 17851216.35 15381889.53 12162095.66 12765624.48 6617911.413 6529188.644 13646815.89 20386352.27 13694904.51 16007459.8 16504424.31 14433050.16 15871959.39 15137363.66 19931123.09 17458832.8 15467493.7 20603287.81 18885262.65 13052400.06 13585229.05 18046450.88 13799050.61 14773476.74 10822797.86 11651478.51 1914994.593 2144110.089 798361.1997 0 2644778.653 2745426.943 6787387.67 5984344.737 22368420.06 14794483.98 13499079.26 12559696.2 16712883.79 14921823.44 20366941.96 13130973.25 5938033.72 15894176.81 16773378.06 18061945.31 13293489.41 14677996.9 13872973.96 16135282.79 14694565.53 17175438.54 6337395.071 6240573.958 17139244.23 12737648.4 14342125.5 16046455.45 14395295.1 11180577.55 19480790.85 17205418.37 16587645.49 15296951.09 19133374.91 14521159.3 21298727.84 14092461.24 16154326.75 14814470.2 21364765.23 8835159.896 11217020.67 9513071.39 2571594.572 2646579.047 1469353.969 0 2603162.86 2347485.376 7974360.434 7835989.307 17322501.01 12275388.52 10318300.77 14007840.3 17520985.16 14536080.6 13526681.21 10622294.19 14340983.43 17318114.72 18281502.49 19759563.14 15464669.44 11345251.69 12802649.76 13019300.03 14245185.72 7296544.671 7273100.154 14518005 15359050.2 16865539.18 7599597.143 19639514.16 17704496.84 22709599.69 14861956.64 13269067.05 21824155.38 18008131.35 18618648.39 16473830.22 14816088.75 18839090.22 18356888.94 11395124.34 11205311.54 2092192.209 1924645.163 0 10358391.61 - - - - - 552.8018 63.8 4 552.8855_28.4 0 0 0 0 0 0 2156157.828 1965075.022 2028538.211 2298248.726 2685084.11 3603877.049 3444989.226 3377725.516 1649619.022 2111273.433 2186394.83 0 2890662.977 0 2710598.928 2355200.192 1521504.108 3418980.193 0 0 1673594.26 3660426.436 0 55862669.48 2419765.483 3178220.501 2690207.488 1671225.449 1689448.085 50943357.5 2680730.867 0 1326735.437 3557372.343 1667111.643 2294088.115 2133897.79 0 0 0 0 0 0 0 0 0 0 0 3105578.607 0 2071705.263 8081302.61 0 8590340.38 0 5382020.883 11466648.84 0 10257632.9 5375576.775 9479451.165 0 7566289.82 5819307.758 17217104.22 11163761.74 0 0 7395836.543 12443810.92 10583963.46 10473944.54 8350558.788 0 13645245.09 0 9851448.396 6968433.231 6570142.949 4245551.42 6776059.858 4848507.192 5638639.752 0 0 17318190.22 0 0 0 0 0 0 0 0 0 0 4037171.644 11417373.59 0 0 6768684.075 9444957.26 17065257.57 12771175.88 0 2276874.327 7877475.536 6510070.189 5403564.183 12672284.61 9888790.679 24703979.8 7324187.608 1719552.63 0 0 0 6541901.697 4897286.611 0 5221880.398 7749920.401 7545359.729 3207409.485 5904222.416 3726747.39 13067591.25 12001038.77 5683611.88 4081085.602 5176899.15 5732404.08 5585918.516 6357933.856 0 0 0 0 0 0 0 0 0 0 3836073.197 1106038.598 1711935.676 1279820.839 2462988.074 2047840.427 59566994.82 54073103.27 3142490.752 2259259.562 5073128.403 3608305.423 0 1328395.822 4289301.019 3479100.271 3529355.212 0 0 3068457.753 3387921.692 3488730.213 2976428.914 2704175.656 2496611.334 2862765.533 3165985.485 4064698.321 3878311.222 2704551.438 4058312.015 2979297.051 2652746.291 0 1255990.313 0 0 0 0 0 0 - - - - - 552.8855 28.4 4 552.9119_65.8 0 0 1627752.673 2061631.797 1187150.751 2601981.974 0 1558157.227 3095109.91 2343760.589 2614461.73 0 2068039.739 1754450.177 0 675954.8711 0 0 1112598.355 0 3226533.657 2334372.272 662956.9374 0 3602026.15 3858219.954 0 3469986.677 1536030.359 0 1912835.632 0 2026996.027 1400778.276 1475224.545 2817292.96 2473321.999 0 0 1805519.558 0 1289383.299 1402023.831 721603.4214 8236618.606 3673572.55 2227343.67 1724815.194 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4103510.304 0 0 0 0 0 0 0 0 0 0 0 0 3827238.407 0 0 0 0 3481462.57 0 3544956.718 0 0 1564958.611 0 0 0 1673028.948 0 0 1267430.229 1667323.04 876278.5055 1658739.795 0 0 827104.9602 550430.9281 0 0 1052817.789 0 0 0 0 0 0 0 4656804.833 0 3101598.089 0 0 0 0 0 0 0 0 0 0 1500891.121 0 2299277.65 0 3684684.178 2407179.643 0 2911939.665 0 0 0 1828240.219 0 0 0 0 0 1961089.558 1573827.127 1230228.986 914962.5514 0 0 3722264.374 2196576.871 0 0 3290958.09 0 0 0 0 1679348.787 0 0 0 0 5022298.537 3335016.864 2692318.91 625883.5447 0 3877612.357 0 0 0 2957153.959 1444905.634 0 0 3474191.32 4204368.484 3101195.021 2456500.31 0 1828281.267 2237438.112 1629256.687 0 0 1836788.887 1572821.336 1544673.357 1207925.666 2516657.928 816363.0422 0 0 - - - - - 552.9119 65.8 4 552.9316_68.5 0 0 1082869.774 144517.7143 1507337.528 2394357.587 321695.8924 0 2599616.851 2775229.84 2502395.924 0 0 1330310.922 776471.3359 1806728.374 890295.6772 523155.119 1346845.788 514799.7724 2530219.021 1903625.545 725913.2055 0 2736972.147 3023326.746 512116.1522 0 1383689.481 0 580898.6827 953306.2001 0 1047894.319 1837799.388 0 2122698.953 557745.3644 453203.4421 640876.0399 0 1230713.737 2649689.779 1191838.059 0 3253588.487 398636.9464 0 479826.3307 0 4155569.654 0 2051120.296 2072450.238 1100935.219 515370.8571 831838.1844 0 685088.6125 4301731.652 939328.8362 439476.2991 2231722.221 870446.9501 1194321.372 0 0 1063628.116 668948.0674 725154.3063 969750.7953 1365550.855 1831281.438 1576246.28 0 0 966865.3536 842365.8182 834957.7088 497671.5646 2359201.576 876619.0215 0 1270050.516 1264286.398 2120452.757 594058.1708 796744.7189 1012383.619 1268276.629 1069600.608 1697426.712 2298116.809 1952195.989 429098.8572 506913.4347 0 0 0 456295.6205 1630685.128 1700539.589 552449.9706 458529.529 442083.0214 800526.9621 725482.416 1295112.249 0 0 0 287780.2673 0 0 0 848333.4488 1028488.403 0 1752970.147 0 1381275.118 1422784.129 989433.0932 1009896.487 585095.9626 2945823.521 682259.8021 1493419.858 2813525.301 0 878776.3291 1252225.808 2767034.327 519361.4761 2429174.374 898142.7054 1187757.235 1173812.083 0 1918720.913 1994838.487 1738606.481 0 201658.2447 0 0 0 0 1081646.696 1121878.899 746151.1196 544799.7814 494636.2078 692205.4157 694383.8881 1069679.293 0 0 0 847306.4424 0 882481.048 3111083.57 1628381.67 0 0 0 976671.9481 908802.9328 0 1027916.337 0 746680.9403 2288959.994 0 4635024.621 955987.769 772764.141 3943804.281 1345409.319 710445.9715 0 0 2809439.492 937560.5007 1240781.529 1374261.206 1715812.425 1285557.631 0 395506.8114 C03614 Inosine 5-tetraphosphate M+H-2H2O Unique NA 552.9316 68.5 4 552.9974_80 0 0 0 0 1944234.019 2317704.036 0 475373.685 288602.0282 695030.0013 542575.5116 0 0 1009796.665 402943.7621 977529.7049 1073338.849 456045.3535 521149.6766 444734.361 675483.2649 1371507.489 626017.7919 771106.1951 1906018.128 1937503.585 0 323238.631 1016358.219 0 597254.0997 658599.9779 648543.2035 948528.1694 1047171.376 0 0 1024010.807 803266.6766 661900.8127 0 1008783.757 1654068.851 947406.678 1835932.961 2069547.624 0 0 0 0 0 0 819186.932 859499.8249 569756.1246 426440.5665 988010.441 457719.907 0 649502.6446 583543.4264 1795803.301 0 1363346.28 600549.1939 0 825507.3375 807235.1921 0 344079.4985 555871.6246 1074235.068 877447.6027 858445.4903 426295.4695 1771655.005 1036737.843 862930.614 1094155.942 267372.1737 660531.4216 942386.6597 750722.9689 1214596.305 1137911.949 514092.6353 384529.3652 1216100.216 955472.8458 2018232.611 674055.6999 1219918.118 2035772.548 2448666.116 0 0 0 0 0 0 666033.1422 550083.5527 334559.5949 579235.8688 185688.2765 725544.1637 436959.454 1003722.105 965593.4843 0 1396171.838 756982.2701 740854.0117 611194.8489 138214.569 1183508.072 408874.7259 901279.4239 1084668.316 869538.0591 425191.9902 507914.5619 1273325.379 655050.8651 1072192.08 1105196.499 280923.6302 1451618.125 1311285.85 887724.8945 1540164.442 1030368.616 1337638.701 797079.2097 1915691.871 1141192.158 1205813.353 1609823.087 2131594.948 1957531.947 1482699.631 1178563.278 0 0 0 0 0 0 419008.5441 525173.1515 1176537.822 224415.7795 469268.4974 576746.7433 921027.0505 1348143.621 898336.7326 0 152585.3161 0 1698633.813 1794211.656 0 0 0 1144852.699 636509.9969 413123.4186 377927.2868 1625086.829 1248603.74 1855849.228 110592.06 638779.1219 0 1998077.236 1477444.295 832494.0567 3090413.03 995096.3528 1478678.258 1101925.7 953574.3167 1100362.94 1410376.353 1037208.579 964688.2144 0 0 0 0 - - - - - 552.9974 80 4 553.0202_92.2 0 0 0 0 6357768.507 7008805.408 1136714.453 2208224.802 343934.9636 5370612.677 3751425.953 0 0 3998475.913 860081.4575 2928169.034 1228018.237 0 2287192.316 948698.305 2164933.653 6908115.403 375212.9878 494547.866 3789606.811 7400611.321 0 2083803.551 3297642.746 0 0 1759710.411 2106384.793 4304131.013 0 0 0 2587400.846 2252136.446 7382921.345 14203106.48 7741399.676 2013870.504 3850988.468 3579102.753 5603012.759 0 0 0 0 0 0 4050589.544 3747320.205 1756392.317 2432393.462 1670216.384 1066464.063 10439068.24 67183.10618 1598962.352 1593876.12 4308663.607 1365358.182 3151858.351 3176236.248 2696964.867 1811333.607 0 622214.7144 2826200.701 2502358.005 2599567.882 4900950.075 2284498.234 6637889.102 6055131.914 2018623.307 3883572.608 2365751.655 2274218.961 1799274.465 3953512.982 4490750.573 4650762.635 0 1874668.271 3658767.994 5646603.914 3966770.398 3079699.961 3697717.745 1543954.015 5830643.825 0 0 0 0 134318.4541 0 2561273.853 2386723.384 1561741.424 2313854.641 363005.6047 2374401.728 2361989.673 2612723.047 2771867.406 0 972735.2347 1765459.479 4154640.255 2665873.21 1606255.728 2433787.614 1594685.206 2366170.259 1312398.085 3098711.628 2242482.488 1746619.55 2199340.75 2759024.322 1372161.285 2821640.085 2668890.411 2023288.886 3983213.544 1196664.038 2275888.741 1368143.373 1706126.87 2608090.034 2466930.971 1708864.579 2561249.398 1776889.382 39197566.85 1203735.398 2450190.724 1508305.655 0 113677.5504 0 0 0 0 1771411.2 1767980.17 1339149.595 1265039.816 1787032.981 1539461.644 1159753.152 1425574.311 1004460.274 1494095.614 1238598.547 1352150.612 1856189.324 1666442.28 17645990.29 21558868.83 27889807.72 1443533.707 1646434.799 1721219.964 1721357.989 1365955.157 1320290.882 0 1452072.732 1234700.785 2844113.871 2368010.709 1245722.638 1147269.818 3098940.134 978880.3112 1775652.766 1368176.044 1922749.974 1422655.662 1752131.583 1621167.279 1031627.342 577676.0779 565022.9083 0 0 C18378 Menadione sodium bisulfite 2M+H Unique NA 553.0202 92.2 4 553.0603_25.6 3218295.16 0 0 0 0 0 499952.489 1915463.126 1634952.25 1200047.216 1328094.381 2639559.937 1649390.799 2150526.58 1268833.125 1544345.139 1696366.883 1667516.283 2278888.407 2342252.642 1753848.325 1454763.087 0 2517733.843 0 0 1294154.337 3791510.207 810832.6905 13477120.9 2814278.894 1088434.86 885063.8918 1906685.739 2273814.372 12230911.43 1842293.564 1084219.41 0 1562425.979 2618266.386 1387745.616 1694044.872 1404318.82 0 0 0 0 0 0 0 0 968017.5665 7237718.965 3876857.744 1260761.372 0 1802094.375 1876042.272 2010709.585 2907110.097 1027975.166 4094803.895 454560.044 1135015.473 2242869.27 2008179.046 911165.5104 0 741846.7724 3991683.765 3098431.467 271539.5515 6352986.097 2100418.585 2541810.113 3842327.824 1389933.36 3517741.789 1453336.303 3348320.018 702554.984 3729069.666 1423321.598 2954166.786 2309350.697 2383950.353 1317009.283 3512192.607 1699170.684 1120885.977 1730897.392 0 0 0 0 0 0 0 0 0 0 1715032.311 2247767.49 734836.5905 1610450.954 3377506.422 6483593.37 8526511.139 2362441.149 965837.4438 2150991.209 3098970.436 2793752.189 3180424.134 1089452.815 7034010.552 5597621.582 3732096.559 5070644.809 0 0 1406623.477 2768348.832 2221935.81 3256943.616 2817127.681 0 4141868.863 2655083.909 2977114.771 1435224.701 6385696.532 4087561.544 1660197.778 0 2805225.318 1176649.448 2433157.027 0 0 0 0 0 0 0 0 0 568591.9249 4503686.386 2704727.404 1651395.467 1727526.977 1066804.068 0 855831.4301 11166790.52 12056803.85 2305815.449 1368818.987 2426402.446 1901469.296 0 0 0 2096108.783 2775076.364 501882.2113 1515802.18 1602775.15 1659472.748 2540551.159 2408204.629 1827352.41 2670114.95 2563877.83 2350750.118 3291298.229 2217339.745 2841947.692 1477471.935 2625934.251 1379547.16 984024.5614 708822.547 1000699.953 0 0 0 0 2027335.215 C00345;C04234;C04485;C06622;C11909;C11922;C11927;C11928;C11932;C18029 6-Phospho-D-gluconate;2-Carboxy-D-arabinitol 1-phosphate;2-Carboxyarabinitol 1-phosphate;5-(4-Acetoxybut-1-ynyl)-22-bithiophene;dTDP-4-oxo-26-dideoxy-L-allose;dTDP-3-oxo-46-dideoxy-D-glucose;dTDP-3-oxo-46-dideoxy-alpha-D-glucose;dTDP-3-dehydro-46-dideoxy-alpha-D-glucopyranose;dTDP-4-oxo-26-dideoxy-D-glucose;dTDP-4-oxo-26-dideoxy-alpha-D-glucose;dTDP-4-dehydro-26-dideoxy-alpha-D-glucose;dTDP-4-keto-26-dideoxy-D-glucose;dTDP-4-oxo-26-dideoxy-L-mannose;dTDP-4-oxo-26-dideoxy-D-allose;dTDP-26-dideoxy-L-erythro-hexos-3-ulose;dTDP 1-ester with 26-dideoxy-L-erythro-hexopyranos-3-ulose;dTDP-3-oxo-26-dideoxy-D-glucose;dTDP-(26-dideoxy-alpha-D-erythro-hexopyranos-3-ulos-1-yl) ester 2M+H;2M+H;2M+H;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na Multiple InChIKey=BIRSGZKFKXLSJQ-SQOUGZDYSA-N;NA;InChIKey=KHPAKGUGOFYJNA-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA 553.0603 25.6 4;4;4;4;4;4;4;4;4;4 553.1923_98.8 0 0 0 0 0 0 0 0 152937.1417 0 760322.0386 385352.0342 365273.0627 0 0 0 0 0 0 0 0 0 0 161834.729 0 0 0 0 0 1292930.543 0 185582.7583 166435.3472 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251363.6386 152857.4045 116601.3823 267759.5431 0 0 0 0 0 0 0 0 0 0 239898.6627 0 0 0 0 0 0 0 136232.4831 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 735825.8937 0 0 253560.3417 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148148.2185 253495.4169 0 0 146772.5149 0 0 0 0 0 0 0 0 166106.2985 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 767466.4815 0 0 0 338120.44 0 0 0 558121.7758 0 0 493152.8433 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C08087 Delavirdine mesylate;Delavirdine mesilate M+H Unique NA 553.1923 98.8 3 553.2556_25.5 1544634.964 6478563.457 389114.6855 0 1060496.457 1381662.704 1514971.15 2671603.284 2318308.135 2936545.572 2211868.722 1219575.258 1784079.254 2217872.372 1507258.678 3905205.228 1723338.512 1977881.749 2417906.482 1568238.716 2708820.503 1877411.998 4523739.53 1038169.64 1372274.935 1411635.175 2747306.795 1364175.661 2393356.879 0 1020130.253 2782865.131 3653828.549 2599632.547 2321111.01 0 1129798.417 2282030.989 3066701.564 1223165.379 2034763.481 3483024.285 1208544.329 2389995.418 1547766.379 1517796.682 0 0 842547.1152 2027117.765 0 0 711334.8037 682797.6207 2147756.002 4994906.781 3461497.171 1343468.169 0 4019472.202 1220154.707 1384705.304 1138099.959 3394800.793 1545654.493 1985451.98 1544756.527 5434067.31 3691523.343 2537767.835 2094130.34 1542191.681 877898.1471 479122.4326 1209934.743 4626794.695 1628835.849 5145850.124 1979551.713 1044787.854 3650474.598 5135735.558 643613.8981 809601.0744 936709.1061 4119966.79 1987146.248 4112999.67 3490020.038 3787744.708 2133428.798 1916661.317 672941.9882 420734.3143 0 0 3064148.492 3961483.532 0 0 1246876.706 1141366.803 3075520.241 2107734.316 4714072.084 5732861.44 1067442.833 0 2303522.706 1827412.526 794810.3718 2661288.328 2320646.031 604039.5873 4220343.899 2459534.924 1486075.767 1421259.123 3600302.714 0 1333108.254 1542342.067 1476045.955 2981839.019 3040848.274 1737723.625 4577571.439 603288.2236 585367.2234 1913563.912 2453013.553 4896979.508 0 1379718.555 2357849.125 2912205.59 3318943.386 1991652.156 3197246.558 884971.9381 1295869.44 724753.7029 0 0 4048037.389 3363239.659 419845.6657 251502.2461 1788910.019 1696810.864 2861852.928 2128498.633 3633747.405 3281551.263 957452.1489 3943324.86 0 0 2235297.005 3617856.181 2925094.532 2567687.747 2732324.673 2581426.174 0 5293850.966 1841634.752 1703619.796 1838961.098 1357691.703 2846520.755 1334193.023 2058535.217 766414.5605 1092533.538 1128613.115 767661.8944 0 953613.5315 2613149.579 669246.7958 0 2947115.488 2405293.627 5570569.163 1452873.065 1187366.009 7003810.31 0 2054759.358 2868889.361 C03514;C08788;C08997;C09004;C09009;C11629;C11688;C19526 Limonin;Evodin;Zapoterin;Butyrylmallotochromene;1-Butanone 1-(6-((3-acetyl-24-dihydroxy-6-methoxy-5-methylphenyl)methyl)-57-dihydroxy-22-dimethyl-2H-1-benzopyran-8-yl)-;Drummondin A;Isobutyrylmallotochromene;omega-Carboxy-N-acetyl-LTE4;(7E9E11Z14Z)-(5S6R)-6-((N-Acetyl)cystein-S-yl)-5-hydroxyeicosa-791114-tetraen-120-dioate;omega-COOH-LTE4NAc;Asperlicin;Sudan II;CI Solvent Orange 7 M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+ACN+H;M+NH4;2M+H Multiple InChIKey=KBDSLGBFQAGHBE-UHFFFAOYNA-N;InChIKey=OZGKITZRRFNYRV-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA 553.2556 25.5 4;4;4;4;4;4;4;4 553.3881_26.2 0 0 0 0 0 0 1020044.608 766270.0326 1447052.741 533818.858 1464285.464 733737.8758 1506932.267 906583.607 1421977.556 1943053.775 944519.5138 1551712.869 1198227.058 1928441.123 545753.5165 1528597.132 1106570.357 2079602.72 0 0 680502.0679 2359582.442 552955.0911 22556137.26 1216719.601 1745339.793 1340195.285 1272336.665 1232793.869 18983186.76 866130.1619 504742.0977 842965.9611 1121035.633 1816066.29 1127191.795 1105417.507 680108.4034 0 0 0 0 0 0 0 0 0 0 3583052.649 0 0 2530483.742 2616818.476 1986305.074 2885126.551 0 5167484.768 1575002.497 3566619.961 5215706.884 5690366.712 0 2410018.165 0 7914630.368 2758095.385 0 0 7987573.7 4617801.01 7118784.252 0 1945703.699 888488.7967 2737129.583 731700.6764 5157503.599 0 7968739.591 2164878.283 2960855.699 0 1804070.32 0 0 0 0 0 0 0 0 0 0 0 0 0 1233801.316 4809770.295 0 0 4776453.677 12539985.47 13928287.81 0 0 0 3582070.125 3794701.097 3052619.078 769631.6675 2743627.456 6226762.505 5657752.783 4337901.83 0 0 0 0 980387.1316 2831990.849 0 1486483.39 7063338.992 0 381475.5956 2242360.328 4750986.494 4156481.143 1496860.705 4286760.888 964485.414 0 0 4958523.47 0 0 0 0 0 0 0 0 0 0 2406912.886 499713.6109 1206866.413 577052.5719 1118990.533 488293.2158 22278016.96 19796102.64 1616351.797 486002.6333 3551857.938 1841523.234 0 2513420.671 1876772.621 1601054.388 1877737.033 0 0 1025896.405 635065.759 1590750.831 2467204.94 1334401.171 2958208.044 1262483.813 974563.0872 3779543.995 1285542.663 962219.5252 673149.2043 2337893.665 583881.9988 345118.4175 348773.1878 0 0 0 0 0 0 - - - - - 553.3881 26.2 4 553.4005_24.4 0 0 0 0 0 0 519860.1971 987425.3397 380535.2113 605469.3198 822842.8782 1305639.53 899712.4445 595672.6195 1086894.876 1631730.286 1529399.138 703436.698 1072627.002 473649.1164 583590.7611 993367.8776 0 479303.4277 0 0 950682.55 916584.3099 373337.2448 0 503047.6669 921698.0319 0 610279.2303 625999.6915 0 235143.3842 445279.1688 509575.8587 648021.3308 0 370606.8844 263109.439 521514.0732 0 0 0 0 0 0 0 0 0 0 741423.525 561538.3353 0 528735.935 410439.2478 359888.708 916319.5114 1130921.742 1019575.445 25225.17926 422182.2652 883413.6283 841542.9721 235936.2052 447148.6451 249064.6045 793053.154 764682.23 0 0 1692415.932 1218420.022 1242008.708 353602.4367 700104.7772 351965.2051 1027014.989 905033.855 1318154.214 930645.4441 893158.8865 651701.6104 594713.5232 501463.4254 352645.1165 658033.3892 239538.3642 855116.2645 0 0 0 0 0 0 0 0 0 0 527975.1833 680110.982 352026.347 275848.3649 1014075.244 1720206.321 1789681.895 1485771.867 681551.3989 181940.2861 589385.5946 392131.6287 1214438.268 433075.0778 1021431.737 1400213.591 669652.9394 781619.3483 0 0 140321.3211 519995.0096 601555.506 885855.0555 396615.5309 371446.3327 813024.9805 309049.756 728330.1485 239979.3451 1661399.064 976126.1914 0 867432.2252 471535.163 457972.8241 0 1108884.133 0 0 0 0 0 0 0 0 0 0 902333.7181 457639.7197 890472.4131 354609.7396 466838.9475 484409.6367 0 0 918908.8835 479891.2076 1305996.951 603951.1079 0 0 0 623327.4544 1220842.318 0 0 856958.1589 966722.4352 738354.4149 705753.2753 573236.3206 0 493059.306 610330.0522 787388.0649 536136.5888 709043.6468 862791.2183 725891.6322 463733.354 436737.8829 402925.094 0 0 0 0 0 0 C02283;C03930;C08950 Glycyrrhetinate;Enoxolone;Glycyrrhetinic acid;3alpha-Hydroxyglycyrrhetinate;Gypsogenin M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple InChIKey=MPDGHEJMBKOTSU-WFJWTYAKSA-N;NA;NA 553.4005 24.4 4;4;4 553.7234_26.4 0 0 0 0 0 0 5027447.144 3895965.444 5046140.271 4130599.042 4381643.88 5465978.527 6557539.531 5369444.673 4499722.36 5271972.551 4068501.329 4263338.646 5994757.108 4449974.643 5007212.311 4539716.156 0 6127851.894 0 0 3598664.807 7556779.286 3209902.355 15555409.88 5937256.708 4661565.196 1052733.801 3862809.569 4298958.157 13671572.26 4413475.631 4539616.682 3656739.405 4319139.097 5193301.63 4220012.32 4371872.187 5211269.77 0 0 0 0 0 0 0 0 0 0 7826743.88 2420833.657 0 3224795.85 6331449.488 5271702.226 4576721.215 4650976.759 8137030.044 2712376.811 4737363.499 7381354.355 6900057.751 4022512.493 8003544.323 2802101.938 10957018.05 6875537.731 0 0 4510636.246 5747094.388 5802852.112 2989302.048 5065328.159 2447570.606 5590944.013 3815196.369 8876363.476 6805725.998 7641460.502 4811844.054 5787860.469 3861438.432 4297020.945 4579261.562 5415582.64 5968740.947 0 0 0 0 0 0 0 0 0 0 4146445.856 6682580.46 1053877.452 2634450.602 6556199.255 10570307.63 11805991.94 5664965.915 4428543.465 2956934.117 4513004.616 5610403.138 7061661.653 4232811.593 4986718.731 7213377.057 5787035.828 5286139.882 0 0 3090964.655 4247411.758 4136630.853 3570135.093 4717437.444 5158579.929 5300402.415 3873420.096 3842287.386 4217871.064 8171458.217 6782789.54 3194274.384 10879567.47 4892487.686 3757616.639 7975241.086 6220523.512 0 0 0 0 0 0 0 0 0 0 5143191.653 4146444.579 2890743.303 3808933.457 4694435.259 2817193.228 14405829.15 13947066.18 5474724.877 3716103.359 4546733.688 4781736.316 0 4649502.667 6298031.226 5611196.427 5930856.513 0 0 5487183.491 4407844.93 6747307.607 4509820.436 4145824.027 5118898.408 5141392.544 4948004.152 8452773.365 5484551.421 5915301.517 5294327.842 6904821.496 4780016.432 4041806.096 2804151.589 0 0 0 0 0 0 - - - - - 553.7234 26.4 4 553.8932_69.6 767893.5294 219928.6542 216492.8175 322565.4907 552302.4463 422486.3043 0 0 0 0 0 0 679993.194 0 0 193717.6322 0 0 0 262632.1268 0 0 261361.0435 0 709764.1669 159617.1526 0 0 287828.2622 0 0 0 0 125743.0486 0 0 538300.7298 68484.53745 108423.3314 363610.4459 256808.3003 539207.5598 0 0 0 181222.188 366132.9329 333137.6487 175850.9918 378085.5011 288038.5198 404014.9217 166820.7752 211583.4179 0 0 1024913.004 0 0 259984.8896 0 0 0 0 0 0 0 0 0 0 0 0 109175.646 108239.4287 0 0 0 0 0 0 0 0 0 415865.074 0 652165.2492 0 0 0 0 0 0 634348.767 527477.6598 137035.3414 348144.4091 325171.9269 100782.8128 0 377733.7424 72532.39201 106664.7394 0 0 469102.4278 0 0 0 0 0 603515.2845 0 0 0 0 0 0 0 0 0 92574.79597 465385.5899 0 540528.888 0 0 0 0 1171152.372 1316327.805 0 903168.9784 0 0 331751.93 0 0 0 0 0 383623.3356 440735.4724 398648.1108 125671.3661 239240.6441 306305.7408 348233.9712 186909.9001 212540.3016 171329.1007 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195660.6234 180594.2344 0 0 0 0 0 0 0 0 0 236320.8215 0 0 0 0 0 0 323563.1372 419135.2124 365039.5574 345032.5903 558417.6584 823804.7521 - - - - - 553.8932 69.6 4 554.0585_26.5 0 0 0 0 0 0 4063982.02 3631615.595 3619481.316 3250122.32 3233831.503 4178534.077 4851238.339 5613531.19 4544417.709 3480899.07 2835657.533 3291622.655 4531115.817 1789858.32 3340217.951 4106672.187 0 4638158.39 0 0 1037850.155 7009421.371 2467224.144 0 5581709.917 3843980.028 0 3292104.648 2626364.85 5378758.297 4650173.08 3083131.543 2751971.246 4173542.029 4116430.84 2281578.639 3240809.299 4414127.934 0 0 0 0 0 0 0 0 0 5791217.484 5632125.683 3322615.055 1200685.128 2935528.92 5223295.04 3453979.289 3631344.163 3764479.743 5308961.296 2485493.801 4335490.705 5121339.748 4176152.024 2924474.745 4056469.241 2316753.17 6856936.235 4933772.542 1486748.608 1852070.802 3976445.595 4983408.723 5786801.356 3253672.575 3629917.226 1732135.021 4012356.188 3464443.255 5448777.749 4559653.002 4382619.22 4165349.767 4074215.086 2766687.881 3712302.786 3894326.709 3471800.349 5370420.003 490430.4674 0 0 0 0 0 229224.6863 0 1718692.115 1269957.549 3411566.125 5006489.587 2523058.815 2737114.192 4157459.114 6660868.451 7000021.39 3807878.803 3433492.616 4178246.689 4931675.775 3251575.623 4291793.12 3898702.811 3475481.485 5837604.442 4325336.424 4046797.418 474746.4525 2660476.095 3568727.173 3110167.682 4554524.331 4065927.742 3847023.06 4461540.189 3603977.363 3357209.389 2914588.763 2355039.438 5576345.023 5394675.905 2787854.458 6415579.996 3343628.304 2833559.661 3818097.533 4685395.822 0 0 2581155.96 0 0 0 0 0 1261026.656 737705.594 4202362.579 3651523.951 3454348.951 3065415.714 4328591.704 2347040.674 0 0 4366850.445 3061702.54 4746702.383 4124816.293 0 3093374.108 4761522.755 4573212.641 4278556.52 692140.2558 2374745.407 4074123.254 3786708.468 6173565.547 3786081.089 4115263.383 3998808.813 5281320.581 3697256.754 8153099.606 2766576.039 4667065.86 3017702.264 4810438.938 3410046.067 2837326.127 2123598.864 0 2243081.97 0 0 0 0 C04297;C04613;C17326;C19823 CDP-4-dehydro-36-dideoxy-D-glucose;CDP-36-dideoxy-D-erythro-hexos-4-ulose;CDP-4-dehydro-36-dideoxy-alpha-D-glucose;UDP-2-acetamido-4-dehydro-26-dideoxyglucose;UDP-2-acetamido-26-dideoxy-alpha-D-xylo-hexos-4-ulose;UDP-2-acetamido-26-dideoxy-alpha-D-xylo-hex-4-ulose;CDP-4-dehydro-36-dideoxy-D-glucose epimer;UDP-2-acetamido-26-dideoxy-beta-L-arabino-hexos-4-ulose;UDP-2-acetamido-26-dideoxy-beta-L-arabino-hex-4-ulose M+Na;M+H-2H2O;M+Na;M+H-2H2O Multiple NA;NA;NA;NA 554.0585 26.5 4;4;4;4 554.174_24.8 10429373.32 2742643.376 2423140.385 1032595.379 19010298.62 20144237.29 28971568.82 3335111.403 1648316.298 2514552.524 2953620.345 36321163.12 1171424.867 2109818.575 26911063.14 1533870.643 35364071.1 2606930.7 2449647.825 6042119.157 2272181.833 3591526.473 3606132.335 16937227.55 20901338.03 21447477.61 1858705.291 1143475.196 1574216.332 0 5676644.968 2440910.098 3044850.008 2581406.059 2599688.189 0 17972535.09 1652971.445 5031365.081 4743716.191 4330743.822 1926394.157 2923344.047 2222871.606 2302423.528 6079474.685 2342639.457 1982670.884 4861587.11 0 0 0 9937162.09 7312150.308 0 18972649.05 16752453.11 12001308.94 3007334.944 0 0 15430348.62 0 11178025.93 6783623.595 5962745.69 64822863.65 8548567.368 3149849.792 7521301.846 2194781.117 4691189.983 34342512.28 39868378.2 9008105.582 17069637.63 12476462.52 2821932.313 12128500.52 2435063.49 6707365.22 9919267.945 11201669.92 10194218.1 12009531.46 1503433.589 8608197.312 6984464.485 7205785.082 7742391.628 7892426.893 8558956.624 11686662.15 31459289.98 0 0 3528663.543 2885157.07 0 599409.3213 8150570.361 24485902.01 2561753.087 2572322.282 1577801.804 15355470.84 3597024.099 3404335.299 853817.6593 2124273.174 1987345.968 2899140.534 16983578.28 2317794.091 209294.4234 1096317.851 4555790.508 2880664.564 2744932.353 5611816.469 61451180.87 81379889.95 1726118.602 3572625.789 6964006.786 4545304.9 5463490.162 4253351.328 7465309.86 3917418.262 5383042.565 4791717.348 3458007.644 5498428.036 11083095.34 5985408.43 7660722.777 5289644.409 4153581.934 4734277.366 3887588.523 10284348.88 10518776.45 14472483.5 8039648.648 999458.3513 128968.2896 388666.0449 2418962.239 10660856.36 988615.3471 17381585.42 20285137.41 2988427.388 3937623.05 3886004.057 972375.579 0 9197015.171 23939750.56 2693138.773 5011032.72 5302775.609 1859919.791 1321894.925 9855943.578 2735073.252 39093588.47 38309172.03 2233294.067 2350182.597 1038924.7 4188531.815 43798625.53 19413694.18 6383783.62 9833419.439 495495.7721 1749648.236 14930190.74 2652971.591 20797157.22 1856699.618 2625986.411 3056100.984 4257245.405 6282160.296 6651698.171 6881884.728 5765309.852 6824767.42 - - - - - 554.174 24.8 4 554.1962_99.6 483478.9125 952401.4345 0 70365.61852 498263.9322 615278.1641 47479.00989 135058.6913 290884.0631 716271.7444 620871.038 2386109.918 1107356.227 375791.4204 335049.8212 872117.823 658278.9745 0 0 166865.0621 0 700758.2809 746436.4004 768448.9787 670199.5571 778702.1548 302417.2246 0 1048119.773 325394.9686 739691.872 284928.9485 777296.6506 1254099.761 265533.2206 1340747.382 867625.2201 828607.5237 217634.7471 525872.452 528159.9114 858433.2022 728274.0038 451730.444 707656.4485 0 259711.1662 0 0 1443505.909 1388998.628 1325943.857 559100.8199 582792.1901 438785.4465 82887.55793 377403.223 0 0 672879.3491 0 0 0 0 0 0 0 522557.2179 0 516397.6248 0 0 451138.4833 381704.0897 77422.10687 0 0 0 0 0 0 0 0 467742.4266 0 773409.6347 0 125859.9268 0 272987.2509 42147.49603 562071.3156 828876.9685 765062.8008 1313545.55 1539167.819 795351.3754 921161.1952 880592.096 834540.8481 228671.4632 0 0 0 1162564.882 0 0 0 0 0 0 0 0 0 0 0 0 46001.33842 300457.199 0 275638.088 0 588780.6935 0 0 672213.8885 0 223545.3152 1637393.796 1176924.389 0 306160.1393 146905.9096 0 1616573.092 0 371026.4273 158874.7246 0 0 703677.1599 429082.0715 698752.8892 697814.1036 780095.3994 670834.7365 264778.9181 330190.4383 229260.215 361002.1201 0 0 0 0 611837.0389 424889.1441 0 1035155.96 0 435883.3215 0 0 0 0 0 612455.2187 184346.41 0 307403.7295 0 0 0 0 0 1134189.264 861136.0969 406975.6619 0 682598.8568 428289.4882 1153126.259 0 456950.2073 0 609691.9952 423995.6127 454281.451 519568.9091 568747.2313 834855.2871 2144187.098 - - - - - 554.1962 99.6 4 554.2572_29.7 0 0 0 0 662282.3148 0 0 475893.6869 0 483330.1147 130562.2556 0 6232717.437 0 0 4528865.262 0 0 1256177.634 0 527692.7139 0 2298757.933 2989623.277 0 500144.5026 0 0 503348.4893 0 0 0 1628164.065 706001.9391 0 0 881754.1638 0 753629.6516 367056.7048 0 836931.9693 0 0 320381.9935 182374.463 0 0 0 0 0 0 0 0 583769.3271 2172878.416 1287743.243 3946000.511 0 0 0 0 0 178928.2625 0 0 0 4124564.188 2514757.487 0 1869053.957 0 0 0 816979.5521 1526754.675 0 1066321.269 0 0 1694332.525 1343310.998 0 0 0 1339046.306 0 338425.0396 0 1077841.301 0 0 0 0 0 0 0 494067.0281 0 0 113670.7453 0 327912.9165 599798.2722 715505.5025 933784.5199 5212465.106 0 0 0 4278201.431 111309.9264 0 0 818709.0098 1161900.568 202544.4188 3122997.896 674519.7298 0 0 83097.3707 0 0 0 517142.7912 421061.2586 2570384.386 0 1282156.811 0 1021809.052 0 450651.1014 1136232.298 4970743.106 0 0 157481.1405 0 120848.6447 0 0 0 5198259.391 0 0 0 489022.0095 0 603616.111 241252.4162 5228109.613 276305.7739 0 588434.7759 0 0 0 876134.6076 0 0 0 0 0 4935787.262 0 510406.2137 640058.6662 0 0 0 754602.7856 0 0 0 0 279668.9468 449207.8874 0 0 0 204118.5053 990017.7676 1527126.809 0 299645.7666 0 0 674039.7614 756802.38 C08777 Quassimarin M+NH4 Unique InChIKey=FXMIXHYJCNZLFE-UHFFFAOYNA-N 554.2572 29.7 4 554.3901_25.6 0 0 0 0 0 0 1429657.033 1970898.464 1874268.124 1464105.28 1618606.74 2058966.033 2316799.312 1896508.537 1575418.716 1621336.015 1504180.556 1422189.9 1746170.241 1583909.391 960705.4715 1642276.392 0 1606952.669 0 0 1640342.746 3204553.235 800016.5002 14071427.97 2569602.218 1464453.093 1017606.798 1182001.299 1623194.206 12468837.61 1815343.227 706737.4165 1381740.195 1154967.471 2735368.85 1600163.591 1909726.476 1308991.657 0 0 0 0 0 0 0 0 0 0 2729540.316 2592787.964 0 3321013.906 1850687.392 1276699.483 2526479.901 1862378.202 2611404.284 2110526.21 1839423.994 3361509.052 2051703.307 1171504.858 2234205.861 0 6665347.022 4355409.3 0 0 545130.2743 2939879.504 5267792.19 0 4023122.782 349051.0977 4359092.136 2056081.34 5861902.045 5234905.469 4041645.59 3193809.16 3435915.767 4172347.095 4454174.782 0 1066294.648 1701246.775 0 0 0 0 0 0 0 0 0 0 2807125.519 5181549.496 528770.1358 468395.2846 2617922.351 8200963.89 7149135.545 3136655.435 3860876.343 0 0 1950788.278 1256181.375 1678144.873 2403027.992 4861113.234 2602242.169 1827671.998 0 0 1074315.881 4122056.892 4314604.062 2835872.032 0 2454239.499 2389749.671 3424823.31 0 1911322.474 3743553.163 3472129.205 949233.382 3995521.38 3167143.348 2869334.789 0 2951743.949 0 0 0 0 0 0 0 0 0 0 2172957.166 802092.9662 1296931.03 687517.8198 3328295.462 769808.5993 12861258.74 12707076.54 2568206.178 1374043.07 1633084.393 2653705.897 0 911802.0566 1569110.385 3176461.642 1515435.886 0 350873.7219 2035324.36 1386569.103 2300484.958 1660326.073 1504957.735 1626896.501 2336983.395 2143169.535 3043688.149 2187958.285 2387699.882 2568430.723 2982537.757 1579616.102 1125136.573 889486.7692 0 0 0 0 0 0 - - - - - 554.3901 25.6 4 554.549_39 0 4485645.356 4563129.109 3835001.956 0 0 0 1176071.343 0 0 0 0 0 0 1217759.041 0 1574480.688 1421077.008 0 1261161.084 900285.5671 0 1479985.325 0 0 0 1335676.89 0 0 0 0 0 0 0 0 0 1503787.246 0 1393328.542 0 0 0 0 0 0 0 10817678.17 4878022.492 4713943.51 4880104.29 7387744.746 4869594.176 3399234.957 0 795544.7003 1269100.218 1688940.929 0 0 0 0 786674.7049 0 0 0 0 0 910793.6118 0 657972.9235 0 0 578029.2539 4658035.179 0 0 0 0 0 0 965409.4153 843640.8876 0 0 627677.7555 0 0 598016.8665 0 0 0 0 0 0 5112146.082 8883629.522 4492435.678 2958099.536 4675058.352 5051594.951 0 7819370.431 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5212529.667 5162316.725 6313686.711 5298854.466 5168380.392 9235961.726 0 1549366.999 868746.6732 0 0 923141.9927 0 0 0 0 923534.8841 1554666.846 0 0 0 0 0 710720.436 807694.9484 597607.9913 541999.8743 0 0 0 7078533.484 0 0 0 0 0 0 0 0 0 0 0 0 496287.9765 0 4436674.387 4349396.883 3866236.171 0 - - - - - 554.549 39 4 554.6005_55.5 13772612.95 11724606.89 8795570.916 12104376.09 20405343.8 21059869.22 13058483.05 16699058.75 16123956.74 17725004.68 21569599.36 27455979.32 17040381.08 19012234.53 21207021.54 24217897.12 23665178.16 15079078.2 20116605.41 18868417.28 19413412.77 22560712.89 11969717.24 25087347.6 17040667.21 24932514.03 15269109.09 16541330.59 21579886.93 20922906.05 24397894.31 20944823.06 14727060.36 23310338.34 18166340.63 15219197.89 17097356.65 17854238.47 15561401.99 18513324.67 16844394.29 20616917.91 20075506.77 21087634.84 19285952.47 18457203.98 7102919.911 7727011.556 11761392.01 0 7878782.569 7868240.419 12337502.03 12266392.01 20387139.45 16334239.84 17264768.07 17070438.53 22204795.62 17612599.18 17573225.93 19661794.64 33574953.61 17998527.78 19623535.78 17636482.04 16695751.41 19037982.03 18242350.08 18045688.06 19661012.62 21553990.05 10991047.86 10975150.25 18633329.22 21552244.6 21442398.42 22193625.4 18428181.83 19896153.33 20137682.4 21657592.83 21093648.74 19732326.85 18973672.41 24465277.36 18435783.87 19935574.22 17299528.84 21693629.75 16502183.47 16939145.26 18424540.38 17855559.76 6617785.393 10269464.63 0 7071106.202 6642633.682 8091637.001 11333876.9 10681671.73 19283144.06 21619908.57 16909637.15 18251045.08 18987501.2 22934313.18 21465066.46 16155676.28 22482056.89 21301400.93 25633810.97 20053714.59 18785436.45 19861885.71 18189067.18 18313148.65 19459076.84 20094571.45 11064408.24 10528699.73 17705541.61 21173003.23 21913527.72 19376864.26 18486760.99 21051064.51 26549435.65 23402072.85 22027991.58 19214951.2 22028197.9 17157053.03 22042084.96 17560877.76 19039764.79 18898208.94 23629353.54 19959711.98 15997583.73 15930152.25 7869259.374 7598709.568 7661746.276 7926746.566 9546397.611 0 11134677.04 11681879.49 18636934.72 14188980.96 14280626.28 14223972.37 17993230.93 18843327.01 19476980.19 24753331.7 17644269.65 19001490.76 23096388.11 26076121.19 17987853.88 19083743.98 19888862.02 18220201.25 19154933.41 10914626.76 10869106.84 24562115.14 21779110.95 22165587.64 13421957.48 18649967.83 22046315.91 27910760.83 18202776.11 18164263.62 30408012.05 19072645.08 18126213.29 19539351.19 21354148.1 21775419.49 19956315.01 15656473.65 15289982.66 9383989.19 9915079.314 0 15337914.68 - - - - - 554.6005 55.5 4 554.6454_55.6 10852865.8 9055612.37 8102479.929 10066100.75 11328099.68 13767880.87 13839731.95 10440254.12 12388610.39 15047614.4 11235947 11102823.88 12346243.66 12818754.17 13935909.41 11847540.34 10866706.47 14166740.11 11641311.02 12064066.69 16023712.07 16014489.85 10007852.39 12069808.52 12993513.75 10440634.82 11169330.93 14438729.77 11412713.99 11559319.46 12692680.58 12029680.34 12543056.83 13266552.01 10863568.51 13066391.06 12197381.3 14118266.23 13555377.74 10476900.51 16058246.22 15081561.53 14013774.86 16145873.92 12992271.56 16249160.14 9896821.82 10024916.63 11123706.22 10331159.76 8246112.838 7530962.359 10527958.03 12035393 16495062.04 14185114.74 15992878.61 10548982.19 11261532.34 12668569.31 14982571.15 15419420.97 12586569.27 16269762.94 12022196.89 10816846.69 11096987.1 11662326.53 10958740.75 9943504.524 10002630.01 11530676.21 9977122.482 11683751.11 11496530.34 13450253.63 14901280.8 12947740.81 13040329.36 14481916.34 14700299.82 14776449.03 14635685.54 12297568.84 14053992.67 13154998.57 14959837.11 13426119.49 13053505.85 15273893.08 13255274.14 11596342.93 12424390.85 14192449.71 6708433.338 7239536.437 11794021.84 6941529.664 7372048.224 7633562.032 9962369.997 10409857.44 14398773.37 12575985.94 13497816.95 14492134.09 12757543.74 15162281.09 15693843.03 11890645.35 13786622.51 11829159.52 15683321.92 14457921.07 13185116.2 13377174.27 14190940.26 15119390.13 14584355.89 15142996.5 10014740.37 9121253.54 15469305.57 11366642.02 11141810.04 12855587.35 13216471.5 14545445.78 14634355.62 12124090.87 15723525.94 13201468.9 13881001.25 14723592.81 14058585.14 12981688.82 12788638.3 12083027.61 12972706.27 13821299.24 13076971.63 13994323.04 6989911.932 6777160.451 5962158.947 5307175.375 9663633.217 0 9860268.944 9998677.442 16175139.09 12354720.13 11954976.46 13017103.67 14329393.48 14139634.42 14793663.2 14527711.36 12845083.09 12845790.3 14268805.23 15714624.45 14953823.35 14426406.97 11951974.92 14146264.01 14312187.49 9721452.328 9409049.007 14533134.94 13548402.85 10333831.7 10317646.33 13280337.73 14397323.53 15471772.65 15275670.41 11535577.09 18404646.39 12317251.26 12718601.72 13962115.57 11067344.89 13837363.7 15921461.47 12840150.99 11791026.89 10298483.77 6390087.952 9508231.789 11431566.58 - - - - - 554.6454 55.6 4 554.7185_26.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1682222.802 0 0 974721.4966 0 0 302790.7568 758340.7419 0 0 0 0 1375664.797 0 0 9445358.347 0 770935.6292 0 0 0 9110878.894 497036.3958 0 0 0 0 1013074.539 0 0 0 0 0 0 0 0 0 0 0 0 2584297.272 0 0 1366571.134 0 0 0 4886624.416 0 0 902650.8773 618369.0669 0 0 0 0 2272272.901 0 0 0 1761345.381 0 2707640.63 0 0 0 0 0 0 0 2306907.391 0 0 2890751.146 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 751348.9714 0 0 0 0 0 4926187.81 1079270.903 1546089.333 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1593563.154 0 0 0 0 0 10257209.77 5214149.357 0 0 1326066.926 1609945.481 0 0 0 0 433430.0363 0 0 0 0 2115924.157 0 1737463.872 1516777.137 326450.8166 0 1836032.396 0 0 1053925.064 1079770.505 0 0 0 0 0 0 0 0 0 - - - - - 554.7185 26.7 4 554.7727_67.3 0 3444373.188 1767139.626 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312003.8023 0 0 0 227690.707 0 0 0 0 0 0 0 24128527.99 0 0 0 0 475992.1401 11735852.11 0 0 89489.13258 0 0 0 0 239540.1717 0 0 0 0 2549188.399 14321542.97 5971706.464 0 746226.4418 415678.0151 2722542.345 678799.1337 257430.0598 0 1431600.429 0 0 2460136.143 0 2336928.471 1112312.404 366542.0578 0 0 2265192.901 0 0 0 220141.824 208581.1949 767992.924 2174897.652 1050086.534 169851.8678 390027.3416 0 470816.6428 0 0 603958.0867 0 0 0 1104613.449 1406848.561 0 0 0 0 0 7163777.263 6089537.565 9456480.245 7627709.676 5784539.077 5890047.562 0 0 0 353441.6862 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 74772.02286 0 0 0 0 0 490176.5402 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8561312.289 2081988.127 1291581.876 1730518.052 266972.6914 210199.6655 0 0 0 0 0 0 16458421.83 16706591.87 0 0 0 0 0 1890964.943 0 0 0 0 163636.3756 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1086299.292 1588279.543 1900465.404 0 - - - - - 554.7727 67.3 4 554.7969_63.1 5590732.86 0 2374867.852 2354963.268 10116163.31 10484014.66 9081261.996 9501832.4 11825280.56 13570762.66 16743953.7 17195625.88 12021689.1 13902159.94 11570660.58 13130619.48 7886058.821 6832234.782 13855824.64 15496416.96 15356735.95 10570039.5 7745700.91 10094942.25 10047304.03 10102886.86 9158086.592 17227438.3 9805374.867 19760575.28 12578437.92 11410077.28 7054373.623 8770202.332 12855169.56 20746691.63 17236428.67 11168135.85 8828411.467 11211738.76 10493243.28 10769926.34 14952614.57 11048601.5 9190874.22 10025426.78 3828252.384 3415047.335 0 0 1406818.066 1187913.307 6570500.368 5173136.337 13153112.25 10930175.05 11443047.99 11596211.08 13470472.1 20936352.96 9926120.058 13211303.69 14897807.06 14634700.93 11665425.45 10390109.66 11932752.26 15723407.53 14159951.52 13569843.99 8038417.127 9272225.638 3815969.771 4834398.346 13080258.45 14706185.76 11739028.06 10168754.9 14062139.74 13724644.95 12460087.74 12106808.61 16492226.91 11592809.13 10983880.2 17989138.65 14915488.68 11300998.03 8938267.67 13740386.27 9556547.31 12775797.71 8758275.387 7344624.77 600273.9788 918059.1308 0 0 1645218.239 1737909.37 5759907.322 5694508.048 17258432.91 11058963.24 11263512.58 9988909.798 13512209.77 12920597.1 16391660.13 9666679.778 3562331.795 13476358.78 14887245.12 15076330 10994850.72 9855338.983 13631302.09 15274570.97 11364491.81 14565761.05 4597176.212 4910853.656 12482472.34 10066158.78 11386474.38 13727086.82 11705942.23 9435603.654 15687178.83 13566433.53 13546893.39 11906443.18 14925499.92 11848659.22 20319718.45 12213494.46 13134004.94 10364613.03 18435156.8 7754617.416 7500484.006 7517557.979 1684689.292 1944463.6 0 0 1925309.911 2543945.122 4840193.183 5045929.151 14307583.05 10962396.84 8487652.481 11702363.98 13521699.23 11268418.89 14176862.32 0 11655816.1 13633939.83 15732079.69 16564000.27 11805225.53 8193566.23 13251322.01 9856062.346 11022464.94 5494449.835 5301652.8 11358988.3 12679926.69 11990107.86 8990523.855 14891969.54 14383280.95 18193823.9 11290212.11 10871025.47 16531541.82 15996891.54 13590063.72 12253225.35 12457923.1 15015955.69 13478099.14 8571462.362 8971781.741 1625524.573 1319693.945 0 6905349.053 - - - - - 554.7969 63.1 4 554.9357_69.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30412.35903 0 96847.9478 0 0 0 0 0 0 0 26410.74049 0 0 0 0 0 0 0 26952.78705 0 0 30150.72764 0 0 0 0 0 0 0 0 153482.4223 0 430137.4486 0 51299.36258 36828.54615 31737.82322 0 0 0 0 53802.64677 0 0 0 0 0 0 0 0 364979.2095 32301.78438 0 0 0 0 0 51112.21288 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25209.28979 0 0 0 0 0 0 0 0 49019.13029 0 0 0 0 0 0 0 0 0 0 57025.37972 0 0 0 0 0 0 0 0 0 0 0 0 51859.14684 0 0 95313.84665 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76325.07701 0 0 0 0 0 66365.49559 0 0 0 0 0 0 0 0 0 0 0 - - - - - 554.9357 69.2 4 554.9423_66.4 2436692.351 0 1348031.168 3020966.44 4294814.673 4343204.088 3651686.44 3530985.35 4460725.51 4713645.956 6495979.571 6676462.519 3506844.085 3297485.499 4108933.363 2019858.639 2639624.702 2933122.674 4112648.956 7121218.242 7832459.702 4327807.535 3860217.844 5244317.015 4229796.402 4242112.2 4407428.313 5364771.695 4489419.516 4178227.319 4729867.947 5445567.47 1666572.83 1275463.614 2213247.125 6824903.865 6101732.294 4741008.995 4612555.811 4117183.011 4452715.047 2152671.472 6061355.834 2618109.991 4028959.538 3032429.891 1228109.547 1743302.705 634716.2714 0 2322468.9 2925048.848 3390267.471 3024740.284 3336231.266 4948620.599 5051329.62 4822300.635 4384284.144 10408685.33 4165803.548 4150498.798 4240034.136 3857010.553 5082117.928 3918969.016 4638797.372 6909679.5 5829913.779 5626178.951 3092520.851 2622528.319 2660641.468 3251470.255 4265520.05 6211284.228 1662022.591 5896755.607 4704134.794 3136979.158 4273983.326 5004059.69 3813428.319 3784021.174 1685629.773 5308805.704 4172051.783 3313653.062 4314491.157 5073731.523 3543090.63 4118099.969 2831606.901 1874606.3 1159693.478 942944.1395 0 0 3517127.406 3454998.489 2909699.06 2487343.477 3448102.291 2754827.662 1900286.838 2083628.932 4760374.553 2906216.543 5735992.512 4294025.616 0 7070429.06 3013131.85 6658227.764 3984736.973 4347168.825 3764198.746 5556699.506 6193697.882 5406956.164 2633323.664 2614965.301 6008240.617 2702352.445 3823706.203 5127072.998 4087336.81 2087834.428 5412522.896 4087965.699 6108089.062 3373874.987 5482910.877 2150629.3 6971410.309 5144640.361 7039825.271 4972814.196 4562618.097 1956208.728 3816014.118 2838968.123 2010388.546 2077386.47 0 0 1907413.354 1941642.905 3329784.361 3246105.932 3187157.979 3655164.844 4540016.958 4569345.513 5825578.784 2619286.368 2747357.849 3237851.194 4377252.851 5253676.219 4717814.665 7324103.962 2418869.01 3491074.369 4918997.304 4236055.112 3612244.825 2740508.672 2728671.14 3478889.531 3539137.929 6000087.381 3011926.36 7220431.986 5691049.112 4796160.985 5541216.658 4161460.268 4204806.607 3929677.749 6857077.58 4886709.543 3523024.056 6629152.361 4538817.011 3249150.366 2903777.757 2683133.54 1773269.341 290743.1553 2058636.453 - - - - - 554.9423 66.4 4 554.9601_76.6 0 0 1859599.171 0 565169.0334 554178.796 0 0 0 4437234.861 501600.2311 0 0 2053893.862 0 2798658.882 0 0 1557811.921 0 0 50142.85723 0 0 2593505.692 472077.8494 0 2519983.527 0 0 0 0 0 1315637.757 2835646.1 0 0 0 0 0 0 0 1156284.019 3552101.561 1595482.023 0 3118921.818 1586356.426 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 695113.3267 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1684593.411 0 0 0 0 0 0 0 0 0 1089963.431 0 0 0 0 0 0 0 0 0 3068698.434 604089.5281 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3458415.151 0 0 0 0 0 0 0 3850480.829 0 545407.4982 405055.9212 0 0 0 0 2213390.894 0 0 0 2358252.077 0 0 0 0 0 0 2133536.732 0 0 330472.8758 0 3540525.962 0 0 0 874576.1619 0 0 954974.2048 0 0 0 0 2605014.478 2377684.663 0 0 90252.25824 4363542.045 0 0 0 0 0 1410659.243 1406531.373 0 0 0 0 C13016 Carumonam sodium M+2Na-H Unique NA 554.9601 76.6 4 555.015_100.6 134231.3302 0 0 0 505013.9233 519914.6265 217079.7854 178954.4783 0 228923.8949 0 0 0 0 178871.0888 149219.6306 0 130441.9548 0 142460.4935 0 501734.8302 235451.607 143477.998 361938.1271 898765.4692 127272.135 0 0 0 0 117086.8894 0 107132.0487 0 0 0 0 58686.59378 103459.852 0 0 0 250362.2557 0 326756.1876 0 0 0 0 0 0 866143.2831 474422.8958 263279.7245 325536.8128 0 103703.3418 152192.6145 0 0 0 0 0 0 0 0 0 0 0 69793.06792 186787.3589 587390.9991 631627.4135 111689.5742 0 188439.8238 308280.1298 293292.3811 184767.3906 273775.3104 125881.7468 89837.79771 0 359637.3413 0 0 233987.9543 231319.1882 255268.9671 418211.592 175542.6457 0 497868.0543 0 0 0 0 0 0 475333.0032 419331.4456 0 361130.7136 0 536522.2597 295622.9034 454611.4432 123949.0419 0 0 355851.1819 0 298126.4677 447122.7629 213487.4919 270451.4033 59583.12395 0 242270.7421 510602.3386 560562.8738 281502.3058 270046.9258 0 0 0 0 0 0 0 0 98777.5418 380302.8085 0 0 89081.08854 199966.0437 0 401989.1298 0 638138.6273 0 0 0 0 0 0 273588.0088 270615.3926 0 250799.347 259073.2465 254272.3963 198562.0754 0 0 0 157804.0099 142256.5258 0 0 0 0 0 0 275988.9851 302802.9362 338292.2355 0 0 138560.8169 247834.4466 192404.1037 0 0 192487.3255 220434.3055 157216.0562 0 300301.4324 216309.7012 261492.741 160420.0401 229934.4864 0 294891.7955 0 0 0 0 C00131 dATP;2-Deoxyadenosine 5-triphosphate;Deoxyadenosine 5-triphosphate;Deoxyadenosine triphosphate M+ACN+Na Unique InChIKey=SUYVUBYJARFZHO-RRKCRQDMSA-N 555.015 100.6 4 555.0531_78.9 0 0 0 0 1063426.39 628257.592 0 0 110402860.1 0 0 0 0 0 0 3004593.976 0 0 0 1064364.379 0 2840400.588 0 0 0 0 10618559.49 0 0 0 6878619.906 3218661.001 0 0 0 0 1768820.646 0 373164.9215 7435050.285 6536720.896 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94956968.52 0 0 3157640.528 204984.5416 0 2200215.777 0 0 0 0 0 0 1602396.806 28335323.22 0 0 0 5559300.528 16156431.13 0 6599629.022 0 0 0 20550049.17 0 0 0 0 2911222.91 8957414.397 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33253284.83 0 0 0 0 0 0 0 14864560.16 24589054.61 0 0 0 0 0 0 11981059.39 0 59066766.06 25009898.54 0 0 0 0 0 15410904.37 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4106737.564 0 4728243.196 3915186.673 0 0 21826089.25 17667510.14 15480266.85 771386.0463 0 0 6312656.873 0 0 0 0 0 0 0 33847301 2502026.568 5468280.863 0 0 0 0 28480050.22 0 13402389.23 0 0 18131105.89 839280.2828 0 0 0 0 0 113306.211 C06683 Ceftriaxone M+H Unique InChIKey=VAAUVRVFOQPIGI-SPQHTLEESA-N 555.0531 78.9 3 555.1248_77 0 0 0 0 1584142.14 1502329.963 0 0 0 1023520.59 308221.2511 0 0 0 0 0 243427.8131 0 0 0 415496.4921 1201190.421 334311.7955 0 1339178.26 1634624.951 0 319925.6673 867767.4126 2667880.68 485413.5854 0 0 437588.1265 195479.919 0 0 0 0 0 0 543651.8974 736220.6816 669032.6165 1624125.118 1501666.008 0 0 0 0 0 0 404298.8666 0 0 0 0 0 0 0 0 0 557679.3855 0 1482258.18 0 0 0 0 0 0 0 379684.1577 0 385555.1388 483258.1687 0 0 0 0 0 0 0 777425.9065 0 0 0 264069.8913 446625.3001 812200.7791 283010.5316 607379.3138 2004919.772 2223022.756 0 0 0 0 0 0 0 206026.989 0 0 0 0 0 0 0 0 0 0 1426441.154 0 0 0 0 1790619.376 655020.5368 0 84228.46681 78227.65078 0 0 0 904490.543 0 0 1056373.593 608737.8856 1226457.624 0 0 0 1391227.517 0 384292.5407 214390.6658 1346867.563 0 1342391.229 1147590.823 0 0 0 0 0 0 105420.8615 395542.7968 314844.3707 0 0 0 513766.7054 584959.3207 0 2114726.25 0 0 1011694.507 1321299.288 845377.5209 0 0 748700.5145 913316.95 0 72612.01217 1005402.313 806828.2535 238634.5817 0 859425.6703 1334642.093 1890621.164 895191.876 163342.2734 2089957.252 1076677.522 519320.267 593754.4489 618435.9855 666254.4312 669439.7838 521186.162 0 331537.0882 0 0 0 C01993;C09247 5-Oxoinosine;5-Dehydroinosine;Trichotomine 2M+Na;M+Na Multiple NA;NA 555.1248 77 4;4 555.1715_79.2 0 88704.40566 576867.2017 1728292.495 200394.0472 0 1142948.074 1033833.713 295948.8189 1370227.637 1263235.478 176969.4465 387856.3436 1146076.157 1290451.406 1110663.45 1609367.599 1179442.274 1043384.665 1047491.539 258588.6512 182962.3089 339805.6822 539239.1168 281587.2634 144023.9598 858333.0289 742219.4781 707419.7063 399596.1799 630548.8884 1238592.45 822149.911 1044222.056 535837.7584 0 518826.2037 475669.4974 1287777.592 658737.9509 526022.1634 268766.381 574958.1425 638145.8309 0 489995.3306 280835.9044 0 1344833.547 98654.39735 0 0 239307.0863 251029.0368 1357822.317 1604809.182 0 1081937.985 948559.5496 302728.1559 1179393.766 530699.9711 217045.6904 533712.0331 774646.69 1112970.612 1580884.149 788562.1872 436228.9067 635885.8242 1243604.158 1166604.235 309004.486 282198.0212 1018373.906 764046.2716 1277119.121 1370515.769 617149.9562 921217.0775 961638.4245 1329531.993 232492.1621 136904.3696 1137197.553 1003742.994 577022.7572 1046979.442 851445.956 619191.2554 1077723.463 495125.786 0 0 0 0 172941.9489 523081.5573 0 118862.2869 181164.9616 200222.4731 375198.2072 1507048.097 926263.1457 1392333.341 1051284.474 1435910.802 819620.6514 327539.942 591727.8335 908564.1219 0 544372.8932 1362432.369 343692.8829 820433.5103 660519.136 550763.434 1025129.905 257033.5752 307291.9531 902175.5233 640259.1695 564523.1189 546270.8589 1241756.647 382776.4739 186872.2931 736340.9722 329866.5119 700910.5525 1371211.957 1009026.817 1248823.113 1088597.969 647923.5454 814080.8446 706072.2552 859599.6496 0 0 182443.8143 187773.2036 150061.8584 222082.0549 945598.7678 0 303770.3963 0 585560.0552 1373665.614 1003825.947 1031831.915 519102.2178 515480.5672 0 2143044.862 547650.1531 927543.7421 629592.3759 214950.5127 0 1518543.711 0 1116764.011 998413.957 266103.0351 347230.7523 346996.4425 341143.6356 627928.2457 678570.2617 590081.6311 0 1019653.292 574408.115 405357.6958 0 574708.273 580914.4652 748916.2519 828760.4781 537996.0764 855971.1463 0 0 266731.5195 213773.1104 0 0 C19232 trans-2-(Dimethylamino)methylimino-5-2-(5-nitro-2- furyl)-vinyl-134-oxadiazole;NN-dimethyl-N-(5-(2-(5-nitro-2-furyl)vinyl)-134-oxadiazol-2-yl)-Formamidine 2M+H Unique NA 555.1715 79.2 4 555.3901_25.9 0 0 0 0 0 0 0 1443668.38 1395272.018 963824.1879 1116930.13 1584642.454 3068501.309 2552130.964 2624134.097 1546848.049 1430865.448 1818212.287 3418109.851 2506310.02 1934409.74 1714982.147 0 3074906.299 0 0 1596697.348 4445324.135 251660.6536 0 0 905818.2257 0 0 1997293.882 0 1967364.876 425589.8638 842199.5792 858286.2104 1175768.578 999677.5847 0 959747.9004 0 0 0 0 0 0 0 0 0 0 2446136.207 0 0 1482456.347 0 2566363.479 1913683.964 1166096.11 2553849.325 3228731.22 1928026.895 2840820.016 0 1195848.606 1913814.579 847026.0301 3317527.377 1875123.14 0 0 1056745.293 2118795.958 2477022.814 542814.9935 1396844.724 574841.0583 2070157.402 2056657.956 1261584.366 1983023.83 2039316.893 1639607.914 1462362.681 698733.5681 998192.6904 483395.187 723265.1375 2375873.016 0 0 0 0 0 0 0 0 0 0 1433052.029 2412140.168 1008688.763 1489175.506 4936771.555 1842469.573 4408746.524 2262768.784 1495889.97 917174.6817 1896546.311 1904085.978 1226448.822 1942987.848 1328467.277 2429787.184 1884303.958 490109.7767 0 0 1373852.734 754292.6804 2062034.762 1549705.371 774619.1817 1511368.751 2298719.101 1118379.111 1591105.002 1527659.236 2631513.595 3753678.524 0 544238.4366 907377.4763 1201102.222 0 2703996.093 0 0 0 0 0 0 0 0 0 0 1561783.066 754658.9798 784803.6955 534644.9689 1872223.947 804276.8616 0 0 1815794.969 742575.3128 2245207.992 1782254.269 0 0 0 2649764.256 2307227.226 0 0 2214029.969 1580222.509 2339246.033 1638031.171 854320.5409 0 3144643.643 0 3839473.621 1583728.477 2053769.192 1541355.182 3000294.137 2202439.462 952132.1283 0 0 0 0 0 0 0 - - - - - 555.3901 25.9 4 555.8918_25.3 0 0 0 0 0 0 0 530705.3565 780717.9288 0 0 567406.2763 1458294.382 645319.5477 0 317986.8816 1078741.179 3050622.062 449810.152 0 0 570143.0374 0 2922886.855 0 0 0 1561982.801 0 0 1733706.017 0 300963.1703 786505.0571 1597093.202 0 541679.6285 0 231518.7248 634186.1631 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1234718.957 0 0 605971.513 0 0 87565.43988 913855.8548 1770519.428 0 0 994107.357 0 769570.5094 357029.384 0 2456363.004 1170536.244 0 0 0 1277132.238 0 0 857534.1217 0 0 0 2068479.253 2212302.161 406557.0005 7930521.893 0 0 3629447.664 0 0 730772.546 0 0 0 0 0 0 0 0 0 0 933910.1379 2238728.807 0 0 1251050.778 5034463.058 5296543.841 0 0 1270565.602 747700.5785 0 2342381.374 1648471.031 6655635.326 2841962.005 1275436.805 0 0 0 0 0 1171766.451 0 0 0 1357393.512 0 0 1342934.422 920521.5561 2535465.31 0 0 0 0 0 818195.174 0 0 0 0 0 0 0 0 0 0 1290874.928 0 585389.2788 452546.4177 580354.4405 0 0 0 597059.0815 0 973709.0898 809245.4312 0 0 0 0 649296.3197 0 0 725612.7672 1285279.755 1336242.346 983765.4629 948388.9531 0 1316392.907 0 1977386.675 1076864.661 881358.3208 687564.1998 812183.5618 585100.0232 401179.3172 0 0 0 0 0 0 0 - - - - - 555.8918 25.3 4 556.1194_78.3 2663438.4 0 0 684141.8718 3760007.298 3870969.673 1840588.088 2880385.234 3056381.915 11264618.11 5129231.532 6397360.724 2313316.909 4580029.518 2677266.405 5770095.434 3929686.617 1787582.44 3613625.398 3465318.592 4464128.844 7950248.989 2801861.898 1431447.898 3883229.959 4112759.759 3712559.434 3778394.692 5865974.543 4034130.993 3770108.815 2918792.915 4426620.836 4857202.709 5044144.35 3137542.929 4428295.264 5373618.722 3297473.604 5816973.975 5616918.7 7124387.518 5357872.202 6895075.927 4349316.021 3081685.227 0 0 0 0 2890262.06 608624.358 673288.7007 454147.951 3341393.863 1257188.164 3405300.032 1790683.816 2536181.773 5088206.656 3666241.738 3498712.398 7129654.481 8954014.022 5098366.344 3049369.909 1602960.645 4669020.986 4941481.284 6156581.81 3918717.174 2751559.872 0 595330.5596 4572324.02 8506163.752 4997764.416 3722548.589 2622431.976 4447337.86 6255022.902 4055472.606 4433728.361 9641147.755 4433466.231 3939212.393 5542215.552 4006969.544 5220797.859 7236568.386 2417809.798 5258338.077 2502626.669 2192946.352 274643.6418 0 95235.43322 0 0 0 0 0 7026170.764 1516461.106 4466336.138 2843678.716 6305176.99 2720061.214 3706129.029 913675.3443 5944811.933 3296634.929 6412501.885 3816066.725 3261664.686 3411824.877 3146851.041 4583503.187 2525824.531 4604725.755 0 0 5897214.396 4140617.966 4841244.827 4253043.029 4915446.527 3778345.81 8713845.107 7652153.884 4965238.277 4805852.798 5350542.026 2515621.886 8470371.357 2536673.714 7983173.7 4995596.586 4774649.495 2660433.351 4601042.32 1962809.807 0 0 0 0 1242088.305 1516352.938 1046256.109 977768.7515 5268920.086 2498787.487 2686552.191 2200598.948 2125863.757 6262132.02 4532401.782 4642963.625 3086557.535 4623851.534 6461386.014 6024779.358 4382469.669 4391587.838 2738370.423 5639162.887 3822579.182 0 1058814.25 5259931.69 4012056.772 5427791.469 2519029.764 3933521.255 5207423.703 7943345.423 5580012.921 4101892.742 9928305.868 3382221.752 4785966.383 3848835.589 4553677.982 4617655.95 6792106.907 2585290.54 3980857.642 853865.5885 844923.4791 1526943.474 3053073.609 C10017;C10018;C10034;C10057;C10179 Agathisflavone;68-Biapigenin;Amentoflavone;38-Biapigenin;Cupressuflavone;88-Biapigenin;Hinokiflavone;Robustaflavone;36-Biapigenin M+NH4;M+NH4;M+NH4;M+NH4;M+NH4 Multiple NA;InChIKey=YUSWMAULDXZHPY-UHFFFAOYSA-N;NA;NA;NA 556.1194 78.3 4;4;4;4;4 556.1717_24.6 1210321.818 825666.9201 0 0 6371137.931 5071312.312 9163051.89 0 0 0 0 0 0 0 8828934.045 0 11378514.23 196991.1092 0 1174052.36 191214.9596 388782.7531 647353.9327 4994122.342 4463436.153 4714291.995 1157348.075 0 0 0 0 0 868149.5564 0 0 0 0 0 472942.3171 0 0 0 0 0 0 747773.1304 0 0 367251.9668 0 0 0 2447361.493 1328818.241 0 2413713.793 1812331.801 1680590.776 0 12302311.01 0 2478074.274 0 0 918715.0292 2045106.228 13788278.4 1179198.517 0 1917152.86 1807081.201 0 7660200.101 8954610.053 0 3756961.202 1937930.785 886812.3695 0 0 0 0 0 0 0 0 0 1149468.771 0 1639459.36 3003995.993 2045233.945 3479528.297 8189022.764 0 0 668390.8708 1292197.647 0 0 1716357.231 5502308.554 192731.088 0 0 0 0 148078.8381 0 0 0 0 0 0 0 0 0 0 0 0 15096553.67 19978829.98 225561.4482 0 666086.7383 561678.1093 1181565.824 751679.4587 0 0 580711.1987 1178190.297 706558.8864 1960014.82 1772781.478 1038336.753 1242596.987 2125957.943 0 0 837695.2205 2365942.535 1221652.874 721266.5976 1680401.228 832919.0837 0 0 633048.2575 2436318.815 0 3877042.762 4807190.033 727411.3052 0 0 0 0 0 8913064.837 426965.8897 0 0 769950.1393 0 3558786.643 483138.4152 10106791.64 10176039.35 505887.3494 125546.9715 0 785009.3075 16708959.45 7455101.102 0 3312897.713 0 0 5717477.591 331071.8701 7208706.804 348437.8388 281864.0903 539038.7995 989934.332 1473896.505 2176982.361 441157.3089 884672.4502 1664248.725 - - - - - 556.1717 24.6 4 556.2123_78.9 371343.8956 0 0 0 1564808.705 0 0 0 1007467.731 477984.0886 1433244.648 1938803.841 2565621.032 0 0 2190230.743 1388143.959 0 2303786.278 1543765.467 310003.4393 602110.778 1576762.311 787108.3365 4159441.908 256521.6727 967188.1128 842022.8156 2969260.58 1129872.117 1174804.058 0 1475076.734 1500423.916 240652.4214 1599714.018 2438358.197 2560305.697 598019.3094 995450.0737 1519821.421 2624989.331 814931.1936 1127870.021 408928.6493 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1764404.112 0 1300998.505 898344.3371 0 686700.9743 2029779.771 0 1216205.627 509060.3874 1630056.83 0 0 0 0 1450326.011 1586394.358 0 0 0 1288306.292 375027.0863 0 496402.7951 2842498.696 0 3643104.181 757780.1749 0 0 982289.7076 0 0 0 0 0 0 0 0 0 0 0 0 673143.5065 0 2577185.141 0 688058.809 0 0 0 1902424.565 1733358.253 845865.0463 171738.7533 1462808.232 0 0 1569351.629 440321.9928 2299789.895 0 0 1104843.947 854673.1869 2611748.629 321902.0801 584883.0859 0 2732808.56 3447619.033 2203541.767 1046215.342 1766311.353 0 3670746.701 0 0 1948370.197 517908.8936 0 0 287087.6148 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206568.6474 1376773.552 485298.2797 1582370.776 837386.7239 2257784.916 623865.5333 1169866.076 1614998.833 1386398.121 1909532.712 0 0 933028.1195 2597713.168 1656558.129 0 1206159.117 3078831.337 1538390.803 1736775.497 477888.4145 1130777.787 666589.5714 2463269.52 1628014.31 921512.9208 437223.1061 1851492.284 0 0 0 0 0 875133.5331 C12475;C20689 Demethyldecarbamoylnovobiocin;15-Demethylaclacinomycin T M+H;M+H Multiple NA;NA 556.2123 78.9 3;3 556.3606_49.1 0 0 13431420.5 9370687.459 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5124908.83 5156077.538 0 3829927.438 22675988.29 23538356.72 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18411380.32 20438800.34 3477782.752 4314080.763 20108668.71 18226404.07 2711037.202 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15100397.38 15910929.84 4275933.978 1102483.576 3865063.165 4177592.579 0 0 0 0 0 0 0 0 78210742.32 124206919.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4670749.906 5378941.726 1147734.37 0 - - - - - 556.3606 49.1 4 556.3832_26.4 0 0 0 0 0 0 0 0 1717210.974 1626956.003 0 2004005.136 0 0 0 0 0 1121361.982 1495500.758 1891031.552 0 1428972.491 0 2152258.209 0 0 0 3304379.302 0 0 2777490.287 0 0 0 0 0 0 0 0 0 1670944.593 0 1628251.485 0 0 0 0 0 0 0 0 0 0 0 1418774.298 0 0 1747641.728 0 0 743011.8777 0 1848142.302 0 0 2497377.428 4966460.311 0 1283815.306 867702.0713 5083060.882 2166313.501 0 0 1380400.123 1814349.937 1464536.966 0 0 731150.7061 1829145.113 0 6862788.353 3403254.98 949817.8084 2398282.144 1266593.244 0 1454295.452 0 1741057.433 4708621.331 0 0 0 0 0 0 0 0 0 0 1272111.984 1484410.546 1426325.604 1015357.487 1522180.32 2896044.274 3261127.903 0 1116896.303 0 2661384.466 0 0 0 1107175.332 2132181.465 2361366.963 1382411.012 0 0 1235030.818 969380.8557 2403964.726 554330.2894 0 0 3089583.742 1017061.483 1231408.263 0 2227144.034 2082014.938 1621218.264 668337.5987 2011616.666 0 17750237.37 1466037.466 0 0 0 0 0 0 0 0 0 0 1775631.053 1282933.376 955681.3903 1351528.693 1724531.145 1055444.306 15794544.33 0 0 1684945.918 1229126.292 882407.833 0 0 0 0 1557718.193 0 0 1593886.512 0 1582981.022 891043.6707 794774.4505 3152540.738 2196891.722 1434940.969 6541953.624 986051.4207 1820295.722 2966236.729 0 1134455.8 958055.5897 0 0 0 0 0 0 0 - - - - - 556.3832 26.4 4 556.4051_26.8 0 0 0 0 0 0 0 2667709.746 0 0 2801852.531 2464173.111 2232541.894 1893240.695 0 766563.2717 849186.43 0 0 0 0 0 0 2117595.726 0 0 5427750.746 0 1704841.683 0 0 1300303.462 0 0 10016015.08 0 0 0 0 1302838.109 979850.65 0 0 2676465.581 0 0 0 0 0 2751220.443 0 0 0 0 2558694.063 733120.6714 0 3324824.046 10396284.73 3948277.051 2407700.113 1571768.597 5075328.385 0 13630223.23 2940786.138 0 0 2370157.899 1032022.076 5082959.002 3406060.496 0 0 4071778.065 3816437.399 5725194.821 0 2451540.076 0 2194016.987 1054684.326 3993096.221 3167969.881 4358081.526 0 1593450.94 1309011.188 1736628.357 0 1486633.141 1254650.165 0 0 0 0 0 0 0 0 0 0 1885894.969 3143411.553 856227.4576 1995580.558 2019056.301 7973825.622 5385679.502 5029430.7 980448.4849 1298133.537 2943666.86 4336855.287 11416785.6 0 3607365.036 4205259.797 0 2722605.377 0 0 0 2464775.633 0 0 842190.4353 1110879.018 4691714.59 1961445.851 2049526.883 1240314.988 4364883.969 2902704.305 1933095.948 1646320.924 1526805.649 2466331.554 0 3802186.806 0 0 0 0 0 0 0 0 0 0 2244181.35 1365568.946 1281986.709 1090120.3 1801032.855 1724590.965 0 0 2318531.99 1824936.504 2261752.938 1747132.312 7994673.493 15451777.84 10712687.33 2560057.336 2744647.679 0 0 2308725.691 1284957.97 4561057.417 2177480.513 1906133.889 2244209.312 1686863.904 1765645.52 2606571.669 3127105.605 1300616.085 0 2007421.502 2049037.687 1021456.658 929951.1326 1230758.823 0 0 0 0 0 - - - - - 556.4051 26.8 4 556.4419_26.6 0 0 0 0 0 0 6208801.377 306479.4554 0 900912.4209 0 0 2532299.279 130600.7409 0 1471298.389 1289800.188 0 2342775.982 75709.96601 0 0 738869.7472 363598.778 0 0 0 0 1032356.323 0 0 1773752.451 578611.5787 1802776.109 0 0 1499099.288 1628482.611 831503.8813 425055.4713 961908.1486 3251524.855 0 0 0 0 0 0 0 0 0 0 0 0 2514612.956 920383.0835 0 1024542.976 0 0 0 0 0 2359606.753 0 0 0 993703.2409 0 1521498.878 923109.2479 0 0 0 0 0 0 2050194.011 1308999.032 0 0 958032.4635 625054.3709 0 0 1243177.268 654409.9376 1265354.454 659448.8443 0 1126491.319 1916246.102 0 0 0 0 0 0 0 0 631867.1281 760163.5922 777133.7338 875860.9016 880296.8433 822296.338 0 0 0 0 0 0 0 0 0 6093098.504 0 0 1534516.922 0 0 0 788571.3767 757777.353 0 798967.5972 1157438.76 1810452.217 0 758002.5973 928677.5152 1005430.784 656141.2402 2387518.253 0 3584821.121 1209028.498 986122.5817 0 1047698.354 634062.0835 531110.4091 0 0 0 0 0 0 0 0 3136500.578 638262.1838 0 0 0 0 0 0 0 0 1956741.815 0 0 2148485.768 0 0 0 0 0 0 977642.2283 0 0 0 0 1818819.794 0 0 0 957451.0098 0 2098284.121 0 1831338.321 1092988.773 0 0 0 0 0 0 - - - - - 556.4419 26.6 4 556.4905_50.6 2372068.883 6614775.682 5363354.674 5071747.18 688661.8102 463532.3911 0 927054.7877 409152.9154 2284723.965 1249061.498 663581.3585 891106.3098 605215.3823 658308.2339 1159603.238 528261.3937 1170862.046 1039729.541 0 789879.8229 567534.417 1653945.655 684238.0414 324072.4218 575806.9202 494570.1976 597406.6593 1843672.939 0 1543267.42 682860.3804 0 852479.9881 0 0 0 901983.5365 0 0 2181372.515 0 896015.5285 726717.4557 931495.5048 466471.2398 2230277.544 4577295.446 9005520.399 7851279.687 3895111.51 5126389.234 292877.7049 750460.3388 2196319.541 0 2345445.109 809923.5263 348789.6105 0 487416.7106 350002.8971 290311.4593 0 1050519.468 355122.8241 557936.6368 916416.3314 1390073.023 346329.114 927003.5865 467606.6767 1482628.738 0 1470719.934 2032508.054 751463.3837 0 0 882786.8923 166437.7062 448762.8327 334427.6396 1252365.625 349689.6288 1397929.022 535440.1595 2714225.594 3459194.857 2911172.954 195289.8033 336607.3255 349875.5795 480330.4804 4195813.928 5607894.805 6408328.897 5985553.23 4013186.37 4973330.426 849639.2978 1275999.81 1361335.077 0 1409572.415 737273.4506 0 0 0 0 5422128.735 127196.5761 683169.9219 771185.5274 0 0 190383.0512 548511.6546 0 332479.4459 0 0 180437.1723 146067.3915 845400.434 648806.5548 576186.5183 0 0 532190.5712 293623.5827 513754.1373 355855.779 0 2772111.175 414280.772 224875.4695 547694.5898 0 1025841.152 250254.2334 1347875.859 4445017.562 4456091.861 6414234.72 6201283.661 5670783.151 4478399.089 0 0 437610.6514 0 2122687.702 0 0 252121.3722 2061606.119 0 924224.4924 312336.8687 3760715.512 1164391.319 144388.3875 0 0 0 0 0 0 830919.9927 0 0 0 0 449653.5811 0 1143603.12 0 0 0 0 0 1064416.638 397116.8625 525523.1048 150557.2397 141469.2685 4046357.609 3584161.726 5751137.494 554461.933 C05431;C05434;C14146;C15907;C16291;C19759 all-trans-Neurosporene;beta-Zeacarotene;alpha-Zeacarotene;12-Dihydro-gamma-carotene;78-Dihydro-beta-carotene;799-tricis-Neurosporene;799-tri-cis-Neurosporene M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4 Multiple InChIKey=ATCICVFRSJQYDV-XILUKMICSA-N;NA;InChIKey=IGABZIVJSNQMPZ-XWGRIQFUNA-N;NA;NA;NA 556.4905 50.6 4;4;4;4;4;4 556.5298_29.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3534204.825 0 0 0 0 0 2736721.012 0 0 0 0 0 0 1407004.814 7740446.343 0 0 0 0 0 0 3572978.577 0 0 0 3024968.574 0 3086703.98 2607630.356 0 1932288.053 0 2997524.432 3235868.442 0 0 2497469.698 1442069.102 0 0 0 0 6303916.231 0 0 0 6869990.287 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1953207.379 3708261.952 0 2617492.958 6963459.61 6052462.389 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1782007.019 0 0 0 2528036.758 0 0 0 0 0 0 0 0 0 3716693.994 0 0 5108602.193 0 0 0 0 0 0 0 0 0 0 0 0 0 7183427.403 0 0 0 0 0 0 1598171.675 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 556.5298 29.9 4 556.5443_56 0 9716851.064 4447523.46 5451684.014 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5255728.015 6775421.548 0 4797782.779 4130868.34 6244387.28 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1714033.611 2102738.456 2750780.892 2475992.513 4343451.523 1783030.416 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4838039.683 0 0 0 0 408921.2621 1192615.226 4125508.762 5474346.499 1867888.651 2378771.543 1911166.679 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7399028.152 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2322005.817 1912919.802 3757783.955 0 - - - - - 556.5443 56 4 556.5986_55.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2406529.509 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4572633.659 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2685600.728 0 0 0 0 0 2541769.844 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2714794.454 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4236707.265 0 0 0 0 0 0 0 0 0 3613436.581 0 0 0 0 2614936.918 0 0 0 0 0 4843096.305 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 556.5986 55.3 4 556.6227_75.6 0 0 0 0 1567596.432 1329559.86 1318768.097 1500739.819 0 1550178.01 1539616.975 0 0 0 1297518.721 2214180.321 0 0 1379522.589 1309156.373 3896214.398 2314532.837 0 1431174.809 1327334.86 1252237.52 0 0 0 6424534.944 1551666.943 1201584.322 0 1860260.004 0 0 1410955.081 0 0 1369682.307 1886913.375 6447079.094 1803165.277 1954113.509 6012907.939 1155915.26 0 0 0 0 0 0 0 0 943934.4554 0 1213740.636 0 294017.0396 1654174.196 1332795.434 0 2533899.821 1706741.222 1697844.431 975075.3292 0 11074326.71 11471073.8 0 1320017.687 592778.5378 0 0 1844653.212 14334116.86 1367246.819 1273128.957 753654.208 2222954.176 2345693.567 1032380.936 2403207.866 3498195.782 1592884.489 9133283.012 1761815.565 10035222.05 1161078.886 2530818.752 377195.9921 1428365.422 0 6698110.765 0 0 0 0 0 0 0 0 9401691.467 2829100.207 1295431.682 0 5116085.773 703691.0832 21259295.62 0 1633521.245 796993.7765 1410514.988 1392830.085 0 967156.7834 910649.4926 1147831.754 1135808.567 1322090.931 0 0 1648362.783 3866567.586 1275469.662 1435283.367 13452541.63 1256887.201 2191988.843 7059904.261 1564695.213 8405853.932 10383759.96 809159.9834 0 3838777.527 3891176.525 7537637.118 1221834.739 780879.1764 493769.7677 718758.3539 0 0 0 0 0 0 0 0 3416713.515 0 0 0 973478.3766 1214173.105 683838.9857 0 0 0 2769001.613 0 439111.9803 869070.9085 0 5946518.575 392755.0476 0 0 7182219.821 0 0 0 889656.6314 2282946.01 3655902.738 0 12304268.48 0 12369431.45 0 1341922.389 1633950.007 6402342.131 1908540.93 184985.6532 0 0 0 0 399530.2226 - - - - - 556.6227 75.6 4 556.6406_55.6 25900541.91 17130029.42 21296655.85 22815206.14 46006303.22 35251874.25 37441065.89 40520353.31 45705977.46 47407702.14 45619313.57 45844513.5 39445392.38 44651124.04 43144076.85 48447333.81 44190172.2 38659504.68 48143481.85 37259125.4 38292128.98 50334683.72 35213083.15 48928927.56 41946580.05 44261193.8 41627590.09 44882346.35 50805951.84 45767433.51 48555030.37 46735076.18 47836172.89 48793672.34 47548999.48 42877789.01 47289957.54 45182452.32 38973541.06 46606426.9 47873676.79 50183670.27 46690561.39 55576519.25 41292458.74 44896984.91 22913729.64 22227673.4 21198558.42 21934673.02 24136820.47 24198034.59 33479460.64 33919980.02 47353411.13 45702682.66 43474233.22 44416163.22 46534894.63 48130169.97 44653860.89 47561657.67 55818152.08 57375473.17 44965800.24 39440913.16 39826317.8 42379089.13 44476369.57 41734539.9 44198971.48 47070219.94 29630268.19 28419793.05 42756305.42 52279311.14 44920881.65 40312894.91 43981642.48 44106495.49 48922798.14 43941067.14 46526244.28 45505492.8 49966112.05 46895140.1 43993567.8 49040911.53 42909156.77 48998325.09 40031447.67 42552455.65 38576254.05 41120809.36 20055981.76 19873027.23 20233083.04 21252761.84 25127191.73 24461064.39 30056413.04 29182686.22 47394041.97 44451239.36 44286224.38 46334918.61 46254286.71 50485867.43 52643919.24 38400020.75 42834724.96 37973173.7 52596506.96 43996253.62 36261349.02 38348025.99 47106682.08 47309006.59 46786070.21 50554989.74 29677767.44 28498355.38 47859528.97 43004135.26 45467900.73 45556923.77 45419582.01 50410221.74 54177479.95 45808080.81 48973534.94 43250124.8 45350501.19 44717540.57 46464686.82 44857112.32 42797343.25 44667245.66 48353209.54 47636879.08 40527427.53 33034709.04 17582124.39 22970334.78 19501650.13 22382063.78 22593296.24 27242874.39 31415235.96 31742748.32 49667286.73 37225846.99 34071867.18 34529619.57 40918332.38 40518109.36 45376088.75 48720387.87 41203721.17 44193416.58 52589632.16 52187374.09 27180207.35 25671756.11 28682569.66 45183832.07 47965097.99 32318641.63 32294765.01 50398160.49 47591607.15 47697571.43 38651506.07 49543701.57 49402682.46 52079794.03 47299385.87 42688933.26 58366624.85 46391452.05 48150795.67 45584384.5 49023848.68 48103454.18 50872454.18 44326334.25 43851346.28 27953492.01 29631947.49 23742423.27 43033967.92 - - - - - 556.6406 55.6 4 556.7136_78.8 0 0 0 0 0 421866.3185 0 0 0 0 5962573.516 0 0 0 0 0 1478837.576 0 0 0 0 2878262.232 1338972.512 0 0 0 0 0 0 849970.2178 0 0 0 0 0 244538.6234 0 1203257.911 0 6698282.126 0 0 0 1090299.356 443878.6026 0 0 0 0 0 0 0 2038623.858 0 0 0 0 0 0 701135.3124 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1756103.637 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2201908.575 0 0 0 0 0 1393738.935 0 0 0 0 0 0 0 0 0 0 0 0 0 1586256.5 0 0 0 0 2158250.301 1875641.249 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5886721.222 0 0 0 765683.3834 88003.54509 888255.6173 0 1794321.558 0 0 0 0 0 0 0 0 0 0 210877.5903 0 0 0 0 1634354.91 0 0 0 0 1054235.087 1014582.657 0 0 839028.6494 0 0 0 0 0 0 - - - - - 556.7136 78.8 4 556.7941_64.1 0 0 0 0 3373645.398 1751627.18 0 5156841.374 6163815.21 9850361.979 7518412.104 0 4323742.546 6639930 4200079.838 0 3324041.164 0 5275313.754 7709266.542 7660832.524 5151739.491 2850922.67 0 3741531.343 4518439.078 0 6522936.824 4911458.333 0 4727210.575 0 4225114.167 3972472.095 0 0 5801978.437 3794987.833 3514311.623 3816602.339 4027321.981 0 6411060.335 6100470.967 2221089.625 2975662.885 0 0 0 0 0 0 1463579.805 2093103.76 5823638.3 0 4889878.404 5379192.8 5148428.472 11434822.81 0 4736144.078 0 0 4431910.73 3341640.454 4170983.463 5551741.125 5226107.24 5336297.617 4099767.891 1911442.714 1795840.467 1874996.832 5607609.199 5999776.877 4003301.616 4928213.151 0 4657359.15 6232103.465 3939705.421 5736319.019 5058212.535 5227963.13 0 6163904.966 0 0 6182329.743 0 6154182.754 1857648.39 2846307.289 0 0 0 0 0 0 0 1734569.602 9227609.573 0 3919399.179 3274582.94 5889656.987 7860045.219 5304613.349 0 0 5572699.371 5335460.294 0 4768722.794 5827180.004 4380068.818 5096606.443 4213626.102 5854243.006 0 1728811.213 4095253.62 0 0 5738637.561 3646988.155 1695720.206 0 0 0 5540027.219 0 4381990.472 0 5615947.567 6386916.433 3758105.841 0 0 0 0 0 0 0 0 0 0 2291088.985 2618763.506 7449058.813 3163046.776 0 4121946.864 6247592.709 0 0 0 0 0 0 0 4545831.895 0 3101778.619 3445458.406 4077500.182 2242772.56 2331449.66 0 0 0 0 0 5494063.025 8686124.418 0 0 0 0 0 4796279.746 4885936.296 6811550.92 0 3893155.056 4155143.968 0 0 0 0 - - - - - 556.7941 64.1 4 556.8235_58 6139282.246 0 0 0 9390466.386 12491634.46 10276632.41 10644479.38 7486731.518 10979593.77 6643310.236 9617800.158 5853281.814 7467531.605 8166138.728 13561461.46 7239547.218 8030053.844 11560421.96 6850991.225 4079399.294 11031170.49 6198639.508 8472746.845 10239680.89 12484336.79 10851751.19 7689199.921 9397561.661 11880837.59 9575989.225 10644256.72 8686314.453 10680196.78 11284097.07 12170926.18 6303738.643 9982604.948 8885523.345 10453573.05 8483243.502 13396271.05 7664916.147 8090329.171 11342617.34 11196175.21 0 2722927.553 1113010.217 0 0 2771121.774 8265017.913 8347492.809 10299146.02 11138831.25 7524533.851 8075054.079 8739456.763 3944597.124 10271529.4 7681013.232 14763052.88 15016355.9 7455754.33 7745495.927 8178864.814 7022983.055 5627870.638 6513713.812 9794063.294 12997888.14 5874014.443 6268876.349 9296213.732 9894772.83 10141626.58 8366055.954 10360475.8 10899371.89 8226988.134 10163048.88 10294485.94 8911758.517 9473417.197 0 7803805.319 15551756.43 10331404.95 9775307.005 11501096.03 12778577.88 11330252.14 10200940.07 2934175.291 2318881.037 1419047.117 0 2518899.883 2242146.178 6671618.522 5223407.122 6954556.736 9715293.904 9255440.578 10600692.45 9027763.397 11666620.39 9127393.671 0 13975381.78 3866357.662 12239260.95 10242509.52 5426078.502 8911305.582 7806992.445 6228056.515 7353997.392 8629900.552 6213330.28 5328871.688 7777721.971 14086449.13 12344011.49 7161630.681 10065386.61 12646966.16 12320154.31 10244797.88 12778345.8 9340271.749 9643571.236 9538626.507 15490128.3 8771076.881 8685825.587 8581908.326 11764560.76 13797036.68 9699631.896 10802557.06 0 1828513.244 0 0 0 0 5474400.684 5352740.717 9291444.055 7892100.273 6585321.614 6040128.594 8995216.766 11633781.75 13067064.81 8805285.667 6370210.615 10240883.04 15182815.84 12808703.25 7920532.69 8239712.032 5133550.213 8577847.946 8842087.328 5326471.647 5480242.942 13089061.23 10163824.64 0 6368703.419 10048568.95 9606602.116 11332052.14 10433497.32 9644226.929 12113146.43 13090242.44 0 10647802.24 11216704.05 6281184.248 12834858.66 8609417.13 8404410.934 0 0 1723827.863 5345766.405 C16847 Didemnin B M+2H Unique NA 556.8235 58 4 556.859_64.2 103990230.2 86464265.98 86054421.6 87170531.06 145639514.1 140156147.7 133721632 136657659 141030408.5 158897188.1 153604416.1 141958651.7 135788217.6 147440245.2 135202609.2 159568226.4 135652354.6 133036502.7 190372677.1 143271400.8 132349741.7 180882839.3 107896257.3 149824010.4 137559344.9 139498309.5 136935491.4 139113824.5 158379771.4 258676079.6 145196664.2 153064734.1 141938568.2 159484081.4 152510744.6 228643247.8 134385142.8 147246509.7 131868515.6 144173274.6 155371015.6 162468224.1 166553969.4 162463939.1 134531981.2 136216876.5 82359114.85 83192214.89 80236225.13 73839326.04 68857522.19 75101063.35 118175029.4 115761579 175496727.4 151872309.2 153057772.3 162924316 160452849.3 151744508.6 169289727.2 163257739.2 201817367.5 132645525.8 157994247.8 143147915.5 143577417.6 152886396 148166084.3 148166676.5 163577928.9 160935488 101661379.4 102600854.8 147445345.3 168646089.9 159147905.1 131564240.8 149224277.9 156366410.8 158495255.3 165906892.2 169809756.8 161947816.8 161867807.6 151462251.3 154354989.6 156894936.7 150703295.3 161434377.8 146715309.2 144939079.4 123991788.8 123032400.6 61264629.21 62559176.64 64148521.18 73389366.21 84439083.53 82986204.69 105454908.6 105378225 165553405.8 157111238.1 150841750.7 156573396.7 162157232.9 170250183.9 167362063.5 125866335.5 158419926.9 134350743.5 177381411.9 150213003.8 136293358.3 147174827.9 149209192.5 158045655.4 150635310 158657580.5 102575729.4 102505587.1 148094119.6 148985493.4 149555717.2 149701651.5 155263957.8 151118284.7 219999684.7 147983855 158345561.4 144218423.3 150985130.8 139295697 158817030.9 147729707.1 144027349.7 146301658.5 199033667.9 145905783.4 120380812.7 121147729.6 79584506.44 76360793.84 71987728.92 80242462.94 96622469.98 95548758.44 107852910.6 108844468.6 156450160.4 136314274.2 135185910.2 133341988.1 141726779.1 164422987.9 222891103.1 253097430 144349566.6 142763491.8 165618798.8 168802433.4 153544397.2 152102469.9 151848704.9 146417508.6 146036715 106644651 108410111 155352969.4 149837476.8 157202485.7 124053919.1 142682790 160483445.2 166000053.6 154060614.7 145841958.3 122850584.4 140928425.5 144908570.4 141517128.8 158215049.1 143138373 150777594.1 126897285 126564634.8 94310338.21 94128460.96 85165356.54 119051917.7 - - - - - 556.859 64.2 4 556.8959_26.2 0 0 0 0 0 0 8079525.445 11088129.8 14365453.98 10011891.96 11025754.54 16854229.55 22731132.57 15738418.57 15120369.88 10926587.08 13446578.15 13364773.74 17333947.97 14052034.01 10013228.42 11495690.05 0 18127678.39 0 0 9659483.309 28046596.22 6082075.47 0 23106428.36 9949326.178 0 12019627.43 15831689.69 0 13609905.44 8986971.407 9221660.469 13407542.24 14630016.41 10241784.67 9776884.839 9346194.649 0 0 0 0 0 0 0 0 0 0 21066293.6 10847272.81 0 12575705.71 15476094.74 13330317.07 12695126.51 10742127.64 14847896.6 7590846.938 11847743.25 19038916.71 12647758.72 11022115.49 16374745.77 7130351.357 29417555.1 14986080.33 0 0 11202914.77 15402430.91 14620134.07 10392013.07 13001664.52 8139135.809 14426440.14 11629550.76 19757617.64 13469746.42 15772921.56 14188624.74 13201031.22 9568530.626 12356593.86 9968974.712 10323666.45 15802957.14 0 469895.4615 0 0 0 0 0 0 0 0 12603929.1 16652263.41 8836759.774 7575835.643 16126305.48 26624072.05 27396741.95 16003670.59 9558179.973 12067666.56 13298990.97 13551709.22 16237861.82 11919664.86 9347444.12 15494060.74 14455724.26 13657050.98 0 0 12757318.42 11670283.01 13545911.56 13229465.91 8675202.092 10547861.24 17044711.72 11130083.29 10615482.77 12508092.54 21014072.25 21231244.74 10087167.56 8539183.706 10644669.02 11583411.47 14079374.43 15116858.47 0 0 0 0 0 0 0 0 0 0 14199036.4 9604649.863 6609364.67 8786902.778 13217493.64 7030247.422 0 0 16557519.83 9769508.391 12413412.69 10511349.15 0 10195859.86 19264629.55 14439871.5 17231618.93 0 0 14455029.08 10880553.52 21123092.78 11010086.24 15493711.79 12169816.74 18646991.49 11739567.17 27721446.87 13935571.49 18346261.25 14397660.54 19681794.86 11332142.81 11241203.61 6523226.299 0 0 0 0 0 0 - - - - - 556.8959 26.2 4 556.9393_67 0 0 0 0 661784.4213 1138315.158 0 0 447844.8255 0 1479500.066 1434107.031 935862.2518 1700804.956 497768.0124 0 0 0 0 0 1763456.865 623662.8544 770370.7846 0 671815.6637 640709.8526 175036.3295 1538383.194 0 0 0 0 1008660.763 321756.9492 0 0 1116190.821 0 988588.6647 0 0 0 2385525.406 1112750.3 0 675521.7669 0 0 0 0 0 0 0 0 2307648.818 0 0 0 0 1602272.721 0 0 0 0 0 0 0 0 526499.2492 0 0 0 0 0 0 0 0 905182.5104 0 0 0 0 0 0 701119.0424 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1366816.926 0 0 0 0 877802.3999 0 1833745.266 0 0 0 0 1196897.978 0 0 0 0 0 0 0 0 0 0 0 1452258.891 0 1057781.387 0 2027739.197 0 1146748.974 0 560198.8713 0 344558.2768 852112.2848 0 0 0 0 0 0 229515.8255 0 0 0 0 0 0 0 0 0 0 0 0 986265.6063 0 0 0 0 0 0 0 0 2622357.294 0 0 1590162.941 0 0 0 0 380209.463 990438.8349 0 0 0 1093809.017 0 0 729251.2877 0 0 0 0 C07574;C18340 Tartrazine;Acid Yellow 23;Food yellow No4;Magnesium L-ascorbic acid-2-phosphate;VC-PMG;AP M+Na;2M+H Multiple InChIKey=YXHBBEQKMVAJOH-GLCFPVLVSA-K;NA 556.9393 67 4;4 556.9572_76.4 0 0 0 0 350515.5353 310203.6321 0 0 0 1384588.112 0 0 0 748563.7842 0 1878413.743 0 0 859628.6656 0 199516.9157 660752.7561 0 0 933549.5582 335070.0257 0 0 0 0 0 0 0 0 605046.0865 0 0 0 0 0 0 0 694915.424 0 0 1147289.679 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 704375.3903 0 0 0 0 0 0 769030.2334 0 0 0 0 0 0 0 0 0 2274648.023 0 0 0 0 0 0 0 0 0 1554829.24 0 0 0 0 0 0 578981.5414 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1048433.22 0 114609.8653 998101.0723 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1205514.017 0 0 0 0 0 0 0 0 0 0 0 1291638.445 425255.3663 0 0 538252.2451 0 C00102 26-Dichloroindophenol;26-Dichlorophenolindophenol;DCIP 2M+Na Unique NA 556.9572 76.4 4 556.9902_68.8 10738379.17 1083378.465 4013480.175 3629759.491 8646087.839 7853621.014 13885680.85 16068326.42 15454035.82 25975090.25 26297770.26 28484970.6 15965372.95 19222775.65 12045148.34 17164072.52 9992654.949 9206606.957 19975607.6 24743011.56 26001788.69 13646594.48 8128374.931 14125603.6 9471532.28 7853963.578 11445856 32932547.54 16510240.96 15434814.84 15351642.88 17305752.38 10092649.94 10986465.86 16649263.74 27088623.3 26559298.74 13468541.77 14553200.97 13040619.86 13119075.58 11445083.69 20593185.79 19555073.56 9059589.237 7870119.241 3418376.915 3731271.931 1171077.485 0 0 0 3285178.431 2752128.637 13948923.38 17581204.91 15418374.98 13727257.3 12093480.87 41056540.28 14887305.6 12885963.27 14664167.67 13012965.39 15743221 11030550.01 21460717.6 20714649.12 27335008.96 20261400.9 10546238.53 8639289.509 3244913.195 3014481.151 16477246.76 23823345.3 7827256.951 19261940.09 16251925.62 12612677.58 15995153.97 15094862.37 22159268.45 16830046.98 12326787.19 25431175.23 17886086.59 10054326.39 13729268.91 17105272.12 9239216.37 14089399.51 5144643.37 6319517.009 0 0 0 0 1074521.41 1186096.191 5955291.893 5724195.19 26012256.84 12623409.45 11445677.61 11629912.7 20101761.8 11840886.79 21119353.35 11991387.44 1340693.989 24687005.47 14905778.23 26367614.68 14918516.37 13742762.51 13715932.02 22238077.11 21751094.37 21207961.79 5834618.737 5279516.769 21571440.4 10211424.48 13893772.32 18958482.75 15889170.02 9727963.454 21970458.5 22015290 17472236.04 12914138.36 18085191.75 14750524.21 24779260.58 17101644.62 24087843.51 14285016.22 24811507.91 8295362.182 8713551.517 8302532.627 1231282.217 1468121.282 0 0 1841771.053 1750098.7 5753742.638 5843299.707 16796951.79 13576313.95 12231715.37 14303516.13 19506779.06 11647384.47 9741929.091 9178501.274 18292914.92 24531052.52 14735811.47 26218971.33 17937116.71 10679738.09 15669508.77 14117335.56 15479123.19 5423217.874 5564038.528 11225815 16307935.64 20375532.93 9823353.374 27848243.4 25821003.37 21026653.44 15778558.35 16700496.33 13888837.7 22444522.61 23637272.25 18681453.35 13641315.45 29258158.66 14911495.78 9603494.375 10355370.61 2471467.687 2410505.859 0 14747997.1 - - - - - 556.9902 68.8 4 557.0477_49.6 0 0 0 0 0 0 0 0 13107875.42 0 0 1041365.417 0 0 0 0 0 0 1402450.943 0 0 0 0 0 0 0 151305.0985 1486163.944 0 4385634.237 0 0 0 0 0 0 0 0 293876.483 665911.4239 414619.3196 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1512540.771 0 0 0 0 0 0 0 0 0 0 0 0 0 1466538.07 0 0 0 0 4773339.718 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1343747.176 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6066293.846 3544706.503 0 0 0 0 0 977468.0614 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1864740.843 0 0 0 0 0 4846503.584 0 0 3163804.443 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1061552.376 6367944.915 0 0 2078106.718 0 361592.8388 0 0 0 0 0 0 0 C08104;C14420 Cefmetazole sodium;Fenthion;MPP;4-Methylmercapto-3-methylphenyl dimethyl thiophosphate M+ACN+Na;2M+H Multiple NA;InChIKey=PNVJTZOFSHSLTO-UHFFFAOYSA-N 557.0477 49.6 4;4 557.0939_48.6 0 259659.0836 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1206977.737 1006624.701 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8600690.943 7961167.446 14259243.71 0 712820.6367 0 0 0 0 0 1247892.094 1211664.665 0 0 0 0 0 16315817.22 0 1208696.273 1480482.491 1282869.599 1548321.519 2424802.156 2793381.349 2403399.42 2859848.583 4399263.859 818927.0278 3299316.956 1602146.202 1374225.953 1142446.181 1018682.923 2101996.408 1744290.318 0 1294911.981 1231466.068 1946834.096 1221116.389 2417456.944 3335878.663 3543929.957 2281998.396 1710902.585 1494889.893 1499849.471 11280867.38 12606972.32 18440050.99 1258195.675 6676603.292 0 0 0 1067718.312 1598864.05 3939071.922 2891709.529 2261174.806 1420738.743 0 2405993.474 164267.1165 667562.1871 819213.4702 1826632.171 888519.5656 1716059.347 2511896.859 366102.8658 469599.4822 2710861.812 635457.432 1896047.197 6816340.385 5639273.246 1546761.288 2674473.807 2344716.087 3969327.214 2380715.973 2286177.407 803564.3293 3869637.169 3368766.021 4622299.091 1970842.286 2948345.353 3881148.229 434994.6814 4482864.345 2171403.889 1163820.076 0 7358384.341 11128238.8 30531037.83 413793.35 0 0 0 0 0 739700.5268 0 0 597231.9438 0 0 0 0 605639.4324 0 0 0 0 0 609459.69 0 1399036.413 2106355.288 0 1007054.281 0 701146.8471 0 0 2493642.569 874042.1142 0 7907078.951 0 0 0 745881.2767 1576062.298 1036174.108 0 0 8020143.318 7948989.62 21215130.4 893894.3058 C10103;C19264 Luteolin 7-O-(6-malonylglucoside);2-Methyl-1-nitroanthraquinone M+Na;2M+Na Multiple NA;NA 557.0939 48.6 4;4 557.1193_78.1 0 0 0 0 944998.5228 985463.9266 0 351656.639 1032895.687 808426.6645 534050.3565 1664875.03 376620.1066 417711.3725 1084202.759 1215360.247 0 0 434502.6087 1191842.071 561340.7692 1038838.533 1296646.474 796775.564 1311495.142 1483687.015 0 0 1510182.819 1584594.388 771773.831 1159443.238 961833.8848 1419832.882 1027344.63 5793741.181 1766240.898 1779404.168 997369.9569 1420463.915 591176.6876 2278469.783 1703476.809 661525.5829 1391092.179 799588.5821 0 0 0 0 0 0 0 123561.8528 743704.2747 0 853876.125 505198.383 0 3143661.377 0 1979233.818 2344996.793 1424048.572 360053.3379 712435.9673 0 1607130.841 1091734.165 1856857.773 1485850.117 683787.0071 0 0 951593.5024 1388791.568 1067701.595 1184272.325 0 692321.6402 1505259.711 0 1201049.798 1612508.446 735946.0254 2116642.169 1070814.116 898875.2484 975607.1122 2190676.847 671766.8301 1551104.673 922080.1417 772023.3217 0 0 0 0 0 0 31705.56658 0 402912.1504 480756.1534 1565932.703 1277061.023 1739484.307 1269267.065 443375.1231 2839444.818 1430980.826 603628.1488 1322847.399 484634.6027 703214.0222 1379351.864 766064.2983 359378.4063 721961.5447 0 0 0 0 1398293.193 838683.6633 1267640.539 1363598.334 1024482.181 3418428.153 1597365.997 938628.9578 1421559.633 1577545.531 1163133.239 1966438.751 929890.4338 1561260.761 988753.5654 2101484.073 1637624.524 591275.3775 651176.1668 0 0 0 0 0 0 0 0 466306.8125 321144.3041 920828.9364 0 775061.727 1039570.904 984051.146 1275833.786 0 827828.1517 1821715.48 3023541.486 0 1085900.78 1699835.245 956945.4224 529582.9479 0 0 997746.139 1413585.016 2064944.007 0 995803.4542 2450979.243 2485238.675 1360982.943 554499.1203 2577163.924 901565.2208 2121001.398 870542.4224 592842.2824 794768.5016 1473974.9 664350.3719 566849.3548 0 0 0 1126716.536 - - - - - 557.1193 78.1 4 557.1328_138.6 0 0 0 0 1349004.097 1245926.702 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1515163.93 1028308.326 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1631297.285 1558667.658 0 0 0 0 0 0 504118.0122 819280.177 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210917.3977 784672.1033 778603.663 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1650847.414 1671441.856 0 0 0 0 0 0 741521.6378 754950.8108 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 631840.8868 677337.3601 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1158531.89 1419886.887 0 0 0 0 0 0 537047.9441 532457.8168 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 567180.4769 611829.4455 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1498429.876 1340189.708 0 0 0 0 C19153 Coenzyme F420-0 M+ACN+H Unique NA 557.1328 138.6 4 557.1697_65.2 0 0 0 0 1738807.532 1528056.451 1765636.613 1722789.472 1701833.647 1331280.674 1161518.024 5580475.848 1319612.756 1257889.023 2893788.135 1475400.765 4358178.97 1634930.731 2117946.713 2098143.254 1144955.119 1698917.413 1076885.246 1747003.759 1448137.929 0 1477531.067 1461540.532 1388719.593 0 1205050.616 690851.4316 947616.9205 1094827.012 1870792.79 0 1371666.227 1082696.158 1260990.298 0 1961211.94 0 1554412.316 1621422.343 0 211779.0301 951551.0499 0 0 0 0 0 1192048.293 1220074.093 1481683.368 1306235.322 2478166.887 1496662.654 1172825.376 2404008.007 1446775.144 1510441.315 0 0 1885324.687 2653762.984 4338200.865 1430634.272 508049.567 1292662.971 782654.0029 1709769.131 1689484.03 3171842.388 1377247.59 2381869.114 1523401.341 1135526.112 1843861.373 2079649.397 1588940.825 2608858.458 1404167.062 1585583.398 2488976.718 0 997825.9875 2468753.48 1067793.79 1059034.752 1557409.847 858793.704 319669.7239 1621968.53 1415086.205 0 0 0 0 0 537500.3061 2506270.637 1386762.829 1317002.443 599591.1709 2084695.743 1936847.521 1470283.67 1495190.747 2353499.208 1747979.539 798138.6134 3754569.787 1512040.55 1434857.531 880344.7115 1721120.844 1605142.47 1705960.306 0 4459219.705 5824393.289 1241513.348 0 1748761.378 1409868.655 0 519395.0124 0 0 1302231.335 0 926231.0327 606697.0441 0 1032410.136 0 1637155.979 0 0 123357.3627 387462.3359 0 0 1112988.83 814205.931 0 771345.5354 559813.2055 978694.4199 1330681.932 2582287.875 2151986.955 1239221.069 1213977.569 1119398.363 0 0 1987687.471 2385971.068 537404.2033 0 0 0 0 1315203.84 1224692.64 3187115.335 3359252.272 1387792.004 0 0 883665.5647 3939072.316 2494576.201 0 0 1315368.964 0 2605730.403 0 2413145.354 1407689.739 875808.646 1552536.724 659268.3822 721322.6703 0 2299701.372 0 630593.6056 C04275;C12629 12-Bis-O-sinapoyl-beta-D-glucoside;Isoswertisin 2-rhamnoside;7-O-Methylvitexin 2-O-beta-L-rhamnoside;2-O-Rhamnosylisoswertisin M+H-2H2O;M+H-2H2O Multiple NA;InChIKey=HFUYHHROXLKXRR-UHFFFAOYNA-N 557.1697 65.2 4;4 557.396_26.2 0 0 0 0 0 0 3730717.425 4973617.481 7279255.697 6752405.98 5703012.993 7056293.164 9762533.161 6007087.423 7374431.552 6090055.82 5257370.091 5708724.649 7811235.485 6440248.684 5209905.341 6309779.943 1689738.102 7711425.07 0 0 4838561.855 13307697.77 4163464.717 68989282.77 12014173.29 4719353.556 1827568.552 5754437.526 7161405.148 50387398.05 6901035.228 5339221.914 4214965.615 6500972.104 6059413.24 5001195.522 5000973.976 4828092.032 0 0 0 0 0 0 0 0 0 0 24895965.44 6197413.585 0 6978645.015 17858916.38 7347008.312 8215849.227 4361027.852 13966135.98 0 6018091.768 20070561.94 3750241.902 2740000.712 15409696.62 762918.8136 38831653.76 13618395.34 0 0 5964908.709 17768217.38 12395384.44 4356973.195 6109114.714 0 11166849.08 8121427.545 19485650.02 11048878.53 13171641.58 9637274.576 9279684.43 2815462.292 8071320.616 4866416.838 6260206.541 11341084.17 0 0 0 0 0 0 0 0 0 0 7527465.55 15519202.39 2673981.747 0 17608618.27 32994979.28 36284265.63 11638291.28 0 4743865.121 8862891.516 12495735.59 13655474.23 8092694.451 12651213.1 19495145.33 11696041.55 9120565.878 0 0 5244506.967 4799994.91 7852038.642 3704167.162 1913937.561 6827249.834 8418893.807 0 4888014.262 8072365.578 21201487.7 21820263.09 2783853.366 0 3019810.694 3317774.091 10088916.29 15853647.5 0 0 0 0 0 0 0 0 0 0 7812010.876 4625597.817 4431820.953 3416946.88 6357769.793 3186603.735 55278862.82 62735652.08 7218896.891 4211472.923 6629979.207 5017576.928 0 4504209.926 8154909.217 7035403.488 8366641.41 0 0 7367121.704 5080243.719 11139355.85 6189215.379 6857152.935 5586740.375 10115393.42 5166158.121 14205259.08 6615337.998 8129530.502 6208134.342 9218787.788 5456449.099 4014343.004 3072973.286 0 0 0 0 0 0 - - - - - 557.396 26.2 4 557.4129_26 0 0 0 0 0 0 12219938.46 5242874.528 6747382.778 3383375.764 4608305.065 5376362.702 12388497.87 7175332.974 7383580.077 5969293.321 7660096.144 5192400.736 8032954.22 6066125.18 5008348.376 7034782.092 258198.5395 6827420.171 0 0 5452072.827 11408295.7 2497712.231 0 10059324.55 4385730.38 0 4319771.893 5837370.345 0 6871807.582 4397696.85 3818488.813 7408544.854 6107626.37 4553046.786 4139411.045 17204088.21 0 0 0 0 0 0 0 0 0 0 10191227.9 4793071.246 0 3919556.428 5469870.082 5879310.174 7583744 5080876.943 8645002.16 4895742.071 4979724.444 11606389.87 7807705.69 3541436.176 5914866.07 1979506.96 16657983.83 8615954.148 0 0 3651433.846 8905354.948 8656641.346 5080418.738 7126215.548 2989125.304 6135747.306 4035092.42 11865006.31 8001854.546 10078061.68 7342375.454 6587114.849 3720103.029 5758137.428 2687414.99 3731881.498 6780453.603 0 0 0 0 0 0 0 0 0 0 5545272.586 6854072.015 3864667.091 3446556.296 7915348.269 9436247.233 11547593.29 7601660.704 5147867.593 4172361.754 5817985.651 5811879.444 7821776.763 5682829.726 4589215.81 7170649.094 7440062.567 6543962.104 0 0 5750297.373 5218272.83 6233642.477 5877081.009 5871106.297 9824978.747 7877298.885 7182830.583 5307042.425 5163998.093 9313434.697 9298103.043 4592708.746 23820989.4 4928715.137 4875669.594 6689038.893 6556592.392 0 0 0 0 0 0 0 0 0 0 6457585.672 3773801.174 3181896.88 3467427.115 6424566.563 2711443.43 0 0 7848436.858 5495719.657 6376785.186 4734374.018 2544708.522 9800063.028 7219219.216 8858530.679 8495598.778 0 0 8202699.579 5147310.475 11411742.64 5491697.951 8567794.132 6187789.985 7664152.223 5885379.987 16072897.92 8233957.63 7017903.337 7049978.668 15457625.91 5179719.507 5112458.252 2945946.229 0 0 0 0 0 0 C08613;C15867;C15910;C16667 Torulene;34-Dehydrolycopene;all-trans-34-Didehydrolycopene;12-Dihydrochlorobactene;12-Dimyristyl-sn-glycerol;12-Ditetradecanoyl-sn-glycerol M+Na;M+Na;M+Na;M+2Na-H Multiple NA;NA;NA;InChIKey=JFBCSFJKETUREV-LJAQVGFWSA-N 557.4129 26 4;4;4;4 557.4425_26.6 0 0 0 0 4753654.122 4428521.019 6004192.746 2272635.677 0 3564151.304 2566198.179 0 0 3088215.148 0 3508831.315 4658885.858 2963730.626 0 2685994.153 2476389.125 0 3870242.315 2097395.803 4457114.327 4614146.294 3305267.072 0 3917716.094 0 0 3871771.906 4387578.064 3061500.965 0 0 0 0 2810901.694 3012016.824 4026519.615 3701539.945 4257990.811 3246714.642 3668760.842 3879610.79 0 0 0 0 0 0 3840700.296 3830582.24 0 3358564.181 3251943.28 3632049.792 3479892.988 3576063.616 3647421.099 3535694.966 3089442.877 10916388.37 3504854.567 3496505.098 0 3442920.315 3535503.533 4337082.273 0 0 3868383.907 3906624.464 3757203.131 0 3617271.596 3350702.805 3358972.889 2799694.119 3340553.636 3596187.266 3700691.754 3791273.708 3962921.046 3818495.895 3890927.554 3944721.136 3710829.139 3987366.106 4009656.507 0 3964047.422 3668284.227 0 0 0 0 0 0 4259589.584 4476881.14 2635789.434 2865059.22 2247308.268 5650825.361 3805734.049 0 0 2249472.26 0 5431903.387 5221143.969 4382785.274 0 0 5047292.23 3410042.388 0 6084219.492 5536095.971 5053400.142 0 3487051.085 1700304.542 0 3285740.403 5183408.088 0 0 4779453.297 3639421.522 4538523.197 0 5731690.905 4976761.336 2893588.685 4995361.815 0 3707289.274 4453331.693 3845355.155 0 0 0 0 0 0 4161939.307 4324351.53 3040459.576 6054174.034 3139438.86 3065036.617 2391101.348 4691901.465 0 0 0 3847556.937 2160639.788 2735265.969 6561647.336 1677655.176 2103511.982 0 3573760.643 4654788.982 4995850.392 0 4563856.808 3368394.429 3237990.492 4724324.452 2522769.247 5462484.364 3561352.979 0 0 3588954.953 3295787.404 0 4020650.676 4865700.283 3494586.886 4381940.084 5583215.768 0 0 0 0 - - - - - 557.4425 26.6 4 557.7313_24.5 0 2731580.173 0 0 0 0 91313.03734 741167.1454 801946.6914 679057.2397 1414404.28 642039.7047 1832698.681 699067.9721 2400090.338 438106.2002 759634.5488 545359.4549 611558.5393 983029.8725 236308.2582 288993.5723 0 1384537.986 0 0 499730.9158 1375874.439 629056.4013 0 1686303.228 312440.6011 0 1089943.83 563588.1761 5233568.168 499528.0081 291820.3069 239941.3137 1016492.888 445031.8957 668819.6196 986849.3461 772440.0983 0 0 0 0 0 0 0 0 0 0 1254317.065 588427.1682 0 657389.6246 790435.2491 511872.5178 1244053.389 729188.255 573684.4083 376389.2535 632401.2278 1130280.719 839847.4803 619982.8612 706722.0153 770741.712 1354178.117 1142770.575 0 0 1010180.275 758130.5924 1123564.766 387172.3938 623671.5577 469913.1773 622884.8451 478638.5046 1314412.218 357762.7057 790579.8973 664710.8955 773155.9675 646410.3908 703011.939 504385.887 473050.3399 751433.0125 0 0 0 0 0 0 0 0 0 0 1208926.549 896692.3352 390315.2847 263760.7513 856767.0184 1386460.626 1582565.022 613100.0689 764737.5698 635244.0556 904483.4529 803886.3488 1111400.063 744730.7057 1798928.786 836978.8047 854398.3753 1323959.617 0 0 539828.2532 624809.5479 664565.8757 930235.2417 483585.7109 758538.8371 471699.9686 729101.1868 503410.0166 195689.2626 1420973.54 1279415.643 682467.7923 417117.0991 558820.2044 559744.6075 730581.5187 1113241.595 0 0 0 0 0 0 0 0 0 0 1216660.777 413945.8124 114887.8648 560454.6973 835481.0829 446136.0311 4524818.671 5467445.537 692829.9315 264747.3274 1369960.064 393214.5696 0 610264.3858 1422864.164 772313.8594 642650.1564 0 0 549787.9808 464561.7718 1025128.047 788970.7997 727729.2445 339717.1133 399759.4663 448982.8037 1867486.743 536350.1842 729345.4414 957183.2041 857743.8444 749526.2756 483903.134 589903.5341 0 0 0 0 0 0 - - - - - 557.7313 24.5 4 557.8605_65.3 8612176.992 6144968.219 6343649.949 8222002.507 11808334.25 12481300.61 7561369.865 12997573.43 11940096.05 13339493.91 15414811.47 8339186.527 11760993.51 12095966.02 11858140.27 14272626.39 16651721.14 20000927.18 9047346.012 11552908.75 9301980.827 16288452.4 8333542.22 13228692.85 12770843.5 11226963.88 11286106.53 14655642.54 13642838.89 10514438.85 12057052.79 12605921.95 14077975.03 16944901.13 13019715.9 9933999.3 10972426.11 12766533.5 10539636.17 11903720.56 18624254.66 15574590.19 13610880.33 14565789.14 11865176.66 12710259.28 7219875.218 7414304.405 9085881.93 6424922.735 8417987.281 8043873.029 10003485.81 9354254.935 18686852.42 10886221.02 11528879.14 12232590.27 14551383.3 10674958.27 17011824.42 12999763.49 14618204.86 10392905.51 12723885.58 11241616.46 12359647.73 11033702.2 15197645.51 11248595.84 15044435.48 11381285.66 8745308.368 5909253.657 15856636.61 15235547.21 22732370.92 9058470.939 14888351.02 12174874.14 12438275.53 12153790.14 15119161.32 13569399.06 12625692.16 12494120.55 15922765.3 13024114.67 11130018.06 12622037.08 11197659 11697291.68 10547699.43 9684155.814 6619521.732 7029630.428 7428453.425 5859729.968 7137787.811 6215028.266 8244357.444 8094494.872 13509450.18 13173049.65 12108751.88 12679746.11 12195359.45 13328779.63 12941228.66 9825830.576 14877444.38 10292298.15 14310344.49 13823306.9 14013089.41 14864046.82 13925402.51 12495563 11822856.03 12629365.42 7773192.951 7119793.611 13148600.98 12430702.86 12811138.27 12379325.6 12291792.58 11271330.6 24098146.33 11343665.84 13780256.91 13713861.63 11917871.44 18456031.21 14439117.08 11390824.95 13905254.75 11978159.74 19925735.23 11076911.7 9738029.178 9966049.178 5351688.451 7497804.172 6796905.512 6198919.992 8014031.216 8422555.948 9024685.096 8826664.654 14554663.28 10143875.74 15840396.89 10430385.13 13060475.64 14016913.28 11477448.98 15146065.23 15855562.04 9226364.97 15595583.69 15287448.19 13113488.23 12372304.03 12534266.23 11527282.07 18328882.91 9184615.309 8617642.337 13123675.05 12410502.54 13446337.34 9969962.439 12991440.67 9490049.246 11728656.72 14158117.89 18165756.92 11616453.55 16915728.5 12623645.28 9843398.876 15150211.24 11555228.66 13649728.03 11266445.17 10388095.75 8631109.959 8239666.777 6709136.912 7119775.333 - - - - - 557.8605 65.3 4 557.8876_27 0 0 0 0 0 0 0 2491954.056 2075311.94 1548779.414 1365474.612 0 4405161.262 1678367.595 2180072.017 0 3282845.103 3804122.184 2025929.544 0 1674260.098 1676937.614 0 3635018.958 0 0 2442114.336 3196815.747 0 21943710.89 0 3642830.483 0 1867040.773 0 18148679.1 0 0 1576664.333 1507076.76 2579296.017 1405228.662 1584633.552 1629803.644 0 0 0 0 0 0 0 0 0 0 2624611.544 6823955.4 0 2436680.775 2720349.971 1121523.158 1721823.866 0 2441130.059 0 0 0 6284511.259 1919081.981 2291056.053 13313823.99 5807502.237 2388863.451 0 0 1840571.851 5003381.852 10441197.15 0 2203016.87 6875751.876 2132294.159 2382486.82 5181616.193 1893904.742 2635747.24 2267321.203 0 8051350.841 0 1436464.925 2666529.001 1970866.362 0 0 0 0 0 0 0 0 0 0 2098855.174 2978952.926 0 4403244.306 2238593.32 6264526.107 14471190.29 0 4555584.569 882406.0239 2131195.296 3285548.641 2994631.65 1696501.938 5490764.171 2648035.887 2273484.349 3043760.368 0 0 0 0 3276265.89 0 1189029.728 2892598.705 3090411.617 2813573.525 0 3069884.646 9013490.762 2276227.024 1039383.644 0 2110772.8 3242501.639 1676950.991 3145809.941 0 0 0 0 0 0 0 0 0 0 3033696.777 812685.9203 6173511.662 0 2258898.309 1951391.812 14269026.84 15005305.88 6781027.243 0 2476965.664 1775337.123 0 527664.3815 7794168.736 2182608.104 2277491.571 0 0 3005065.066 0 2322563.495 1444718.604 2256406.002 7075286.896 5554151.131 0 6088280.479 67547.4166 1255801.64 1612146.985 1525476.338 1543452.101 763531.0382 0 0 0 0 0 0 0 - - - - - 557.8876 27 4 557.8991_26.6 0 0 0 0 0 0 0 2213004.185 2454600.84 2046171.832 4627813.193 0 0 2524927.332 2291270.211 0 5629913.98 0 2214252.343 0 1280020.354 2607571.255 0 3107724.802 0 0 0 3463144.685 3454644.142 26094819.05 0 0 0 4614411.871 0 19094932.24 0 4034603.27 1829216.973 0 0 0 2172262.11 1959352.653 0 0 0 0 0 0 0 0 0 0 10003637.49 2292812.952 0 4776395.487 3884211.72 2090020.961 4860196.536 0 5709762.775 0 0 0 4466838.81 2312442.664 6427943.027 0 10740186.89 4947283.618 0 0 732683.3436 6049627.492 0 0 2264778.678 0 5428696.52 10198204.87 0 4212602.988 13186480.59 0 0 0 0 2962605.706 626679.834 4085004.751 0 0 0 0 0 0 0 0 0 0 1215809.622 4287767.586 5262157.789 0 5848744.282 5892543.866 20711668.06 0 7989461.344 0 2867998.519 2628332.92 7117834.259 3312258.315 3654078.234 10433872.21 14438335.35 0 0 0 3738201.273 0 6663856.164 6015625.837 2283065.91 3419838.923 4676997.01 0 0 2782315.629 7943008.077 8228824.792 3253036.882 0 0 2304703.653 5009459.553 3027116.775 0 0 0 0 0 0 0 0 0 0 2578241.49 2362732.288 0 2252557.474 2682642.841 2190614.254 21989959.5 25246161.04 3646517.78 0 2857251.54 0 0 2368393.941 3126079.283 3358301.104 5182765.861 0 0 2698452.802 0 4903015.785 2040068.194 5125156.595 0 0 0 0 0 2908252.331 2408179.732 5351205.964 2243827.413 5182564.206 0 0 0 0 0 0 0 - - - - - 557.8991 26.6 4 557.9144_26.2 0 0 0 0 0 0 6606389.213 3202768.63 5318204.948 3346772.966 4622844.752 7896774.951 9264446.007 4381216.626 4666232.56 0 0 5803815.473 7236805.436 6412769.433 3853339.392 3737653.995 0 4913924.919 0 0 3793906.675 7378413.259 0 0 0 0 0 0 0 0 7085354.593 0 2907438.317 5477396.288 5390631.609 4445480.738 3150443.835 8494325.406 0 0 0 0 0 0 0 0 0 0 5029133.533 3693139.134 0 2474970.763 5466698.138 6636418.602 4691943.509 6505181.865 6411699.744 3952570.933 0 5070212.234 5949513.421 3882474.405 5250202.295 3003802.016 9126287.314 5284094.512 0 0 4739455.231 4558114.678 9526601.218 0 4229187.324 1127417.433 4568378.329 3896637.699 10142106.7 4793844.733 6299887.61 6982372.8 0 0 7894862.696 2225985.338 3573376.1 5989870.428 0 0 0 0 0 0 0 0 0 0 6017911.326 4840300.672 4712443.967 1826411.162 4633854.821 5042795.377 0 9857967.813 3193921.856 2781575.103 4685115.327 3796129.629 5395207.183 3812280.238 2879772.59 4202533.613 6283593.599 5430734.224 0 0 6299491.537 9914263.918 4273252.713 0 3477627.534 5851470.205 6584847.085 0 0 2647678.3 6754376.208 7239966.412 3332588.187 15215113.43 3913849.466 3534272.314 4987378.319 4549301.407 0 0 0 0 0 1041581.058 0 0 0 0 5291825.349 3515212.957 0 3802982.238 4682139.162 2367392.641 0 0 3894760.107 5912663.908 4388901.742 4449546.806 0 5191785.083 5687060.974 4480445.792 5269748.722 0 0 4648960.102 0 6648818.442 5580238.285 4874051.626 0 6138155.867 7430401.519 13368980.67 0 6945185.203 3927598.227 8509880.346 3409711.488 3363301.279 3296652.929 0 0 0 0 866732.2333 0 - - - - - 557.9144 26.2 4 557.9436_25.6 0 0 0 0 2757368.36 2662490.343 0 0 0 0 0 0 0 617443.0638 0 0 0 0 0 0 0 0 1369883.028 0 2273872.653 2628075.97 0 0 0 0 0 0 1669916.498 0 0 0 0 0 0 0 0 0 1064009.712 0 2363294.398 2326543.917 0 0 0 0 0 0 2155388.24 2854691.582 0 0 1421897.377 968647.6807 0 0 0 0 0 10108804.67 0 0 1902250.344 1552440.618 1453638.441 1786257.283 0 1202934.604 2233911.246 2073977.337 2065928.556 0 0 0 0 0 0 1397390.8 0 0 1550192.986 0 0 0 0 2084647.61 2793966.439 3064495.497 2365923.68 2335639.522 0 0 0 0 0 0 3421190.512 2699534.572 0 0 0 0 0 0 0 0 0 1339744.447 1278782.956 1749487.011 0 1834084.649 0 0 0 0 2683744.532 3073633.18 0 0 0 6568135.071 1953286.543 844009.8631 0 0 0 0 0 0 1537868.623 0 0 1589096.913 0 839726.6561 2881944.201 3008755.448 0 0 0 0 0 0 3959320.962 2588744.071 0 1184891.778 0 1914285.916 1445745.853 1227377.553 0 0 0 0 0 6295127.428 689635.5194 0 0 0 670177.8419 3357702.288 3011410.545 2837367.876 0 0 0 0 0 0 0 0 0 0 0 0 0 477781.7875 3830419.563 3518597.871 3379399.12 0 0 0 0 - - - - - 557.9436 25.6 4 557.9948_61.2 778809.5047 0 0 0 637449.3823 0 2567446.061 1494640.877 0 2711108.588 4004614.642 3001534.359 1865910.298 1911440.19 478165.0872 1629686.804 1975381.121 2000790.454 825576.9869 2591008.924 3230529.543 1129799.206 0 589040.5925 0 0 0 4554069.304 1660193.497 2514559.236 4106837.062 2256741.761 1202407.235 0 1585833.118 1651956.687 2199772.553 349003.7292 702621.9552 302550.8661 920634.0209 891224.7934 2449883.444 1880657.742 366877.5364 0 0 0 0 0 0 0 0 0 1018999.206 1589829.737 2198109.835 1598505.67 732509.4696 4781711.153 0 0 1917377.747 777260.6542 2153182.161 1557391.156 1847126.987 1663417.011 3816380.46 1566113.386 443095.2335 3349812.912 0 0 2268059.506 2724952 0 2303781.935 1677705.796 1040834.456 1887888.212 3164861.918 1726661.648 3190462.632 837244.7477 2881442.254 2473429.797 0 1403624.831 1785711.872 1073773.607 800832.6752 0 0 0 0 0 0 0 0 0 0 3844696.112 1710342.711 311357.1036 0 1762187.198 0 2056573.028 0 0 3229948.63 2916641.666 3380759.959 581926.182 1378691.208 1095356.738 2948116.101 1726230.677 2901679.269 0 0 3269573.26 0 707898.0192 1059955.292 1565356.562 483677.6975 3217000.431 1375168.635 0 1292192.919 1368806.349 884738.6358 1475498.095 2007992.214 2653228.44 1233422.198 2282260.904 219617.7711 0 527239.765 0 0 0 0 0 0 0 0 1891778.638 1081022.719 1361104.981 1656024.077 1488917.122 2576805.304 0 0 1511851.255 2764239.201 0 1389847.928 4731592.782 0 1820555.755 1033077.643 1408926.742 0 0 1023891.354 0 2303712.898 0 3246569.615 2081509.486 4859646.124 933361.9158 1938326.22 1357322.174 1535293.844 2224964.783 504908.2718 1092541.347 2942065.411 1458561.315 1127477.164 981224.7094 0 0 0 1050347.553 C06886 Cefotetan M+H-H2O Unique InChIKey=SRZNHPXWXCNNDU-IXOPCIAXSA-N 557.9948 61.2 4 558.0391_71.6 0 0 0 0 321844.9608 411200.2565 0 0 0 0 0 424012.4307 1722884.198 113547.5417 1477047.216 0 1492298.821 0 0 0 0 141197.0521 297394.6551 2102301.126 421857.8736 681248.3992 2345090.428 310715.2651 0 1749174.831 3532072.006 2212644.328 498352.4434 589698.8019 1734216.116 730448.675 0 0 0 528641.1226 299642.4763 364072.5648 0 1665547.482 688217.0062 1427829.891 0 0 0 0 0 0 0 0 335618.6558 0 0 0 0 631254.2986 0 0 3502394.139 0 0 0 0 0 0 1415855.857 0 596526.8063 0 191264.0188 1009794.644 0 410342.9851 0 329614.9607 1030657.327 329053.3331 0 0 935489.6784 0 2792938.131 523955.9399 229046.2899 0 532656.7103 0 1856619.675 578104.7152 584410.768 0 0 0 0 0 0 0 182860.3735 570759.4295 339188.5547 483067.2812 0 0 0 0 3393958.386 622692.0807 0 898170.1633 415705.9737 0 0 406882.1624 2665948.252 333338.8 403755.5746 0 0 0 0 1150256.188 757276.0859 226377.1739 516418.9637 1324761.311 0 0 450847.7799 1524370.838 0 0 220702.6485 0 72411.41116 0 0 942435.6984 849263.3203 0 0 0 0 0 0 0 0 411347.8145 0 0 894973.7464 1379036.201 0 599043.2292 189808.5042 410156.7107 0 691608.4488 774309.0335 0 487351.6671 0 1155694.563 0 0 0 777358.7017 667689.8034 0 0 0 1793644.03 2910894.764 813979.1504 320235.7508 718948.2907 647550.9766 562247.8486 2737978.44 515778.6679 0 1095102.69 866287.6897 784289.1372 0 0 0 0 C19293 Ponceau 3R M+ACN+Na Unique NA 558.0391 71.6 4 558.0549_26 0 0 0 0 0 0 1135844.003 1075936.441 1241152.745 453618.3213 1342987.528 837100.3109 1628540.992 717956.24 0 0 1197197.613 1054836.175 0 1767578.171 1392475.261 1376047.643 0 1541382.642 0 0 1006328.181 2352116.267 0 7194006.396 3248391.459 0 0 989913.9496 1480638.21 9144747.859 1512363.322 0 0 1236364.27 1670267.703 0 0 1853230.921 0 0 0 0 0 0 0 0 0 0 2866444.509 1251607.487 0 0 2751394.195 0 0 0 2894151.486 0 2576035.744 3170427.31 3539800.333 2116052.213 3256467.819 0 2612715.335 3643802.103 0 0 1658148.14 2701881.605 744239.2437 0 1098324.001 0 1461978.113 0 3261289.212 0 1848924.082 2408730.906 2366628.691 4731965.108 838603.0371 2000330.444 1531237.379 1881234.726 0 0 0 0 0 0 0 0 0 0 1818950.863 628109.9953 0 426875.3358 0 2015041.567 4753158.248 990726.1881 0 1118965.92 0 2360662.45 2637130.839 756735.4489 1578052.242 1592872.036 1907112.965 5915599.38 0 0 0 0 1343331.173 1997113.134 2162757.699 2217579.134 1730012.698 0 0 1307355.819 2803553.546 1395952.377 0 1408233.569 917096.3211 886996.1773 646684.685 2092763.778 0 0 0 0 0 0 0 0 0 0 1025372.483 1309471.812 375609.2428 837127.9349 1756984.747 0 9800679.284 5949118.71 1695182.879 0 1395008.878 949682.8358 0 763415.3298 2216546.909 2405889.939 1567331.169 0 0 1708347.869 962377.9005 1259726.756 1159333.22 0 1316933.677 1434484.826 1877957.896 2620404.793 0 1935479.219 1633495.136 2165105.026 1513811.172 1196369.66 723128.2008 0 0 0 0 0 0 C16153;C16424 UDP-L-Ara4N;UDP-4-amino-4-deoxy-L-arabinose;UDP-4-amino-4-deoxy-beta-L-arabinopyranose;Isopentenyladenosine-5-triphosphate;Isopentenyl-ATP;N6-(Dimethylallyl)adenosine 5-triphosphate M+Na;M+H-H2O Multiple NA;NA 558.0549 26 4;4 558.0709_24.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 574552.1418 0 0 0 0 0 201032.6152 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 681774.5314 0 0 0 0 0 0 0 0 0 0 0 725373.5587 0 0 0 0 0 758147.075 0 0 0 0 0 217132.6407 0 0 0 0 0 0 0 0 0 0 0 345636.8075 237973.3297 0 0 0 0 744542.2011 514365.0765 0 458275.2853 0 0 0 351868.7313 271816.6103 0 0 157909.4803 0 0 0 0 0 0 187691.0915 0 1025702.296 0 0 527411.8762 1493807.218 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 467735.084 0 108449.7104 296644.2477 0 0 0 0 0 0 0 375491.3869 0 0 0 0 0 0 0 0 0 837107.4469 0 0 923275.6075 0 0 0 0 228055.705 0 1015838.004 0 0 0 0 0 0 0 0 0 - - - - - 558.0709 24.6 4 558.0963_45.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 46619.48854 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2053169.208 0 2892528.039 0 0 0 0 266648.3546 0 0 0 0 0 0 0 0 0 4773054.007 0 0 0 0 0 0 542536.4682 0 532508.3336 1238505.105 0 896000.8535 0 0 0 3686503.618 0 0 0 0 0 0 0 726486.9535 599772.9265 1378175.829 453180.1227 0 357126.0771 383974.0823 1771563.244 1466118.503 2583433.619 0 0 0 0 0 397618.0428 0 1030658.094 1725109.856 0 0 0 0 0 0 0 377533.6662 0 589980.1364 289869.2629 0 0 0 0 277711.0578 0 472315.8509 920471.297 471519.356 605807.4997 610953.3138 0 0 0 763411.2011 0 1600901.37 0 1569566.383 491792.1507 410165.693 974700.7553 702121.5336 0 0 1425339.895 1887137.577 6411273.59 0 0 0 0 0 0 0 0 0 432789.3812 0 0 0 0 0 0 0 0 0 0 0 0 0 454306.1936 0 0 0 0 0 0 0 0 0 2657928.744 0 0 0 0 0 0 0 0 1195599.772 911927.6671 3691637.992 0 C06774;C06776;C12643 11-O-Demethyl-7-methoxypradinone II;11-O-Demethylpradimicinone I;Cyanidin 3-O-(6-O-malonyl-beta-D-glucoside);Cyanidin 3-O-(6-O-malonylglucoside);Cyanidin-3-(6-malonylglucoside) M+ACN+Na;M+Na;M+Na Multiple NA;NA;NA 558.0963 45.6 4;4;4 558.1327_139 16019.42434 0 0 0 1931498.432 1939515.675 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2147294.283 2183775.443 0 0 0 0 0 0 55739.54248 0 0 0 0 0 0 0 0 0 0 0 2215309.568 2324796.526 0 0 0 0 0 0 1006225.417 1033197.391 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1207435.517 1117676.797 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2772243.641 2816258.397 0 0 0 0 0 0 1013878.101 1045132.982 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 815097.2993 915950.1847 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2229064.119 2201805.664 0 0 0 0 0 0 786503.9955 753260.088 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 644415.1503 444974.8122 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2162507.539 2197079.605 0 0 0 0 C08115 Cefpodoxime proxetil M+H Unique NA 558.1327 139 3 558.1338_24.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 87922.14639 101943.1281 172386.8051 0 0 0 0 2329542.449 0 0 0 0 0 43575.43342 0 0 0 0 0 0 0 0 0 788857.729 0 0 0 0 0 0 83039.53818 174825.1041 0 0 358059.5816 112080.164 0 363923.588 0 0 0 0 0 0 0 81083.69141 0 3198839.609 0 0 231656.5644 452429.3059 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324773.906 998001.7128 0 0 0 0 0 0 148840.5846 282491.3331 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188683.8421 213288.5434 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222236.7523 640810.155 0 0 0 0 0 0 25436.91962 25949.70116 1178424.055 0 399053.1182 0 0 136883.0177 240228.286 837535.5359 0 0 293684.0405 0 0 0 0 0 3735302.504 444680.1354 187789.4909 0 0 0 0 0 0 0 0 0 0 704245.4605 0 0 0 0 0 404426.3546 744781.2282 0 0 0 0 C10492;C11162;C12432 Salvianolic acid A;5-Methoxyhydnocarpin-D;Carminomycin M+ACN+Na;M+ACN+Na;M+2Na-H Multiple NA;NA;NA 558.1338 24.7 4;4;4 558.2961_43.8 37629821.02 54190997.97 44476589.2 43876336.29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 65198101.29 63369524.69 84608354.13 54821180.52 68464813.62 66425058.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10287633.32 0 0 0 0 0 0 2150661.446 84418102.8 79992783.75 78655082.51 64751936.65 70000375.05 65294894.55 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 82418135.48 49813084.51 89170682.02 55493406.96 94579423.18 71795361.44 0 0 0 0 0 0 0 0 0 0 0 5336364.568 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79935893.15 76067667.79 60184408.85 71684109.2 C17889;C17998 Eriojaposide B;Saccharocin;KA-5685;4-Deamino-4-hydroxyapramycin M+ACN+H;M+NH4 Multiple NA;NA 558.2961 43.8 4;4 558.3883_27.2 0 0 0 0 0 0 2444629.179 4321198.866 4560653.86 3614950.958 6179278.619 5975167.013 6576526.862 5941560.21 6702366.153 5324295.321 4493973.767 4813812.236 7733928.331 5851096.451 4579598.43 4012307.73 1959503.493 8534755.566 0 0 4018482.388 10035240.2 4229322.685 48467190.12 5732824.431 4958839.961 3096110.058 4217794.395 6451281.931 43367090.9 6047221.376 0 4232415.826 6260418.951 6737911.537 6049892.736 4066136.07 4532020.422 0 0 0 0 0 0 0 0 0 0 7658497.515 1101980.669 0 9275130.835 14863970.34 4592750.299 9513750.372 7535488.174 8159071.106 0 952259.7197 15558928.39 11402735.92 6613592.899 19047448.17 2606064.771 27037385.54 11729130.86 0 0 4261187.541 7523486.853 14698796.87 2967999.341 13756933.17 4968962.672 7126904.252 9650788.561 17070235.63 5005376.54 5492804.78 5576328.276 6568056.892 10107401.5 10526687.55 4805944.103 4101833.808 8603018.658 0 0 0 0 0 0 0 0 0 0 1975785.081 7280235.949 5536864.11 5846873.991 9644327.184 26155148.36 30252839.8 5901818.559 3592351.891 6209927.097 8169291.365 16122156.33 16613608.1 7540295.189 9854068.896 22591995.02 8152878.458 4703187.972 0 0 3772090.9 6833431.82 9487002.35 0 4401867.732 3412481.786 1901442.905 0 2195036.238 6376635.742 16204947.81 9814166.193 3171936.23 0 0 2996788.301 12094195.05 14247635.55 0 0 0 0 0 0 0 0 0 0 7939929.106 4620646.285 3688694.677 3296868.306 5592286.472 3055005.289 42522027.5 48679700.81 8042636.398 3749209.473 6545883.763 6108835.273 1535821.089 3727540.912 6384451.751 5394354.918 11168895.47 0 0 7010312.264 5787160.781 6370461.169 5320740.075 6603672.678 6978148.819 7685294.608 5691657.237 10656782.55 7004852.958 6524067.225 4509277.507 5182190.128 5629212.421 3584856.388 3246311.858 0 0 0 0 0 0 C12981 dl-alpha-Tocopherol nicotinate;Tocopheryl nicotinate M+Na Unique NA 558.3883 27.2 4 558.4025_25.8 0 0 0 0 0 0 20713104.04 30183241.63 36635612.11 33372282.55 37829623.85 46009612.25 56273673.82 42887528.15 44350955.2 39179475.11 40458351.91 29747016.87 60695197.29 39166179.23 33789414.11 32457923.25 0 50854310.79 0 0 29184639.94 61886878.98 21588721.11 7855185.121 61969130.28 28155484.07 0 37435635.54 39344600.71 9092037.394 33423735.18 30908173.37 21880601.42 36848250.44 41356064.33 28247893.38 26075725.21 30155709.73 0 0 0 0 0 0 0 0 0 0 58535608.52 29805909.29 0 32691768.82 40230384.91 31725055.03 40194108.55 32984409.09 48396453.91 20399560.48 25403512.31 57953468.49 30598185.21 33036486.56 49585112.96 18411870.45 50100299.68 41583053.82 0 0 29233420.94 48862303.43 46479193.83 28753122.05 33852019.48 17372619.58 47466790.3 26529903.64 62070916.34 39543800.14 42168882.23 34199911.56 46717008.73 24719614.92 36435664.5 30946582.87 31568528.15 34657470.03 0 0 0 0 0 0 0 0 0 0 34798649.04 47565803.78 22777892.1 19194544.27 47105730.49 71287727.64 82055902.4 41645033.82 33241097.84 23393092.42 40558868.21 42395809.58 48029774.37 32543931.96 30668928.49 50849837.39 33699323.76 38541651.79 0 0 32387495.9 34083963.84 37582007.51 26787829.56 28108712.88 29645732.16 40966000.57 30391706.27 30173714.44 33791102.25 58912541.48 58736298.06 26364571.73 25086431.74 31494567.91 31627403.14 37215282.28 43316550.15 0 0 0 0 0 0 0 0 0 0 42571424.49 31131025.77 25991374.23 27727068.33 39833120.08 24149825.11 8171218.734 8727053.925 48908883.97 27860403.94 38396764.5 32213923.04 0 29729132.21 54543516.33 43392719.48 53729199.8 0 0 41875023.17 35747433.98 64017656.46 34617764.9 40096619.92 37276130.45 47373310.77 36055853.36 66586277.6 26872442.41 49102964.06 43690733.98 54439696.69 33880122.5 30160591.39 18696820.88 0 0 0 0 0 0 - - - - - 558.4025 25.8 4 558.4206_26.6 0 0 0 0 2069766.718 0 16015355.54 23223451.79 33479897.11 19472364.22 22057253.4 31236332.75 38987549.43 18214362.34 24139780.57 19939986.85 22930997.94 24329799.81 30747595.72 23106779.71 24044206.23 25941865.48 0 40623037.61 0 0 27507028.17 48741066.36 16939213.69 0 33874655.71 25171859.11 0 25258997.41 40506730.79 0 27571315.99 17044433.06 19213228.48 32948142.16 26959445.67 24471511.63 20110614.13 19795405.53 0 0 0 0 0 0 0 0 0 0 34137510.17 15713671 0 27819641.68 24196639.28 19648808.16 22630230.06 20371282.31 32109922.83 13558086.38 20761714.4 40180151.18 27223892.13 17526239.51 35143750.73 18765798.42 53545825.29 32997874.33 0 0 26766057.54 38659696.31 34520801.68 22867619.57 28041703.2 20858066.27 25184209.24 24235602.4 36607595.03 22238249.37 28568338.64 24963590.21 18945864.97 25280469.58 20205447.06 17990368.21 17278568.97 26012804.03 0 0 0 0 0 0 0 0 0 0 23369257.41 30899872.29 18852348.97 16087873.54 34306353.97 47991786.91 56311348.16 28875233.25 20317621.66 14717729.85 22224398.33 31516028.15 32160918.37 24694487 19686130.89 35407179.41 27854228.31 20976257.89 0 0 25929241.99 26341485.39 24392563.48 18408603 21368618.83 22656524.83 30459399.48 18058699.55 21536255.72 23797638.58 38859169.77 43720874.8 16425607.13 19683041.52 20242890.86 23740035.38 27209208.05 30022464.36 0 0 0 0 0 0 0 0 0 0 25380783.33 21529697.46 11613619.1 19533495.47 26017638.48 14563919.14 0 0 37706745.6 18881963.08 24285606.48 21971233.99 0 19478975.8 40673628.69 29641014.31 37204160.12 0 0 29494484.81 19131630 38778519.09 23719618.11 27918840.39 25604401.36 36240758.37 23753093.41 55292023.9 27732310.09 27442816.54 25480042.04 31865761.4 25043416.38 23509785.23 14117756.62 0 0 0 0 0 0 - - - - - 558.4206 26.6 4 558.4458_25.8 0 0 0 0 2403576.174 1149875.975 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251813.3945 0 586004.1309 819855.0247 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 891290.2082 1681313.506 0 0 0 0 0 0 890448.3139 774475.7247 0 0 586640.5463 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 592455.5983 1090798.11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1028342.262 1360376.236 0 0 0 0 0 0 900351.6327 903539.3733 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 700385.7426 1073856.034 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1683284.511 1109830.473 0 0 0 0 0 0 975637.5516 1121630.153 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 801847.011 534108.5802 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 753043.081 1023755.728 0 0 0 0 C11904 Dihydromethanophenazine;2-(Dihydropentaprenyloxy)-dihydrophenazine M+NH4 Unique NA 558.4458 25.8 4 558.4594_24.9 6368675.311 7147994.113 13658040.85 6155312.601 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7303220.743 6878739.138 7949499.64 5191315.659 5333191.227 11648286.23 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12799426.85 0 5187650.094 5876060.71 7368150.817 11547359.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5602397.94 6049492.762 6196432.664 5139726.79 7174498.084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12247466.25 6775157.603 6793524.925 C20475 Sporulenol;(1R2R4aS4bR6aS10aS10bR12aS)-24b7710a12a-Hexamethyl-1-(3R)-3-(4-methylcyclohexa-14-dien-1-yl)butyloctadecahydrochrysen-2-ol M+ACN+Na Unique NA 558.4594 24.9 4 558.4877_51.2 3909210.694 18901068.27 11035502.22 28987405.32 2019248.115 1944853.024 1227202.246 2517385.349 0 2859963.328 2921994.972 1859228.332 2476761.795 1601731.139 1378132.699 3375573.367 2466066.355 1586114 2587033.754 1432469.097 2017465.438 3038949.119 978680.8531 1420373.767 1633376.611 1315272.96 1348374.517 2083329.31 2516187.428 998999.6802 0 2030608.145 1373743.398 2201631.817 0 0 773238.1607 2591023.575 1808041.427 2255794.24 2188378.069 2398663.662 3013945.814 2526752.231 1683240.349 1480407.909 11533274.92 10605588.21 19189864.65 28344096.91 15437920.36 13863607.08 571282.316 789422.1611 1503533.823 1968044.683 2932017.68 1911280.972 1531656.954 925155.4008 1038365.426 1320999.173 0 1039610.714 1117134.386 0 1574671.067 2037503.968 0 0 269737.6711 0 0 773720.3724 1523047.463 112809.7306 2078993.651 0 608414.7846 0 0 0 1171855.442 2843444.084 0 2337688.825 2467645.357 1927517.009 1102073.592 2272162.353 1433221.859 1289111.748 3938810.682 1221735.954 15244675.41 15076828.33 24308422.93 23224971.8 16382977.03 16978521.21 0 0 0 0 0 0 0 0 0 0 3928365.753 520032.0388 2070066.03 0 0 2017426.245 0 1399733.931 1711245.351 0 0 0 0 0 3042748.905 3518552.324 0 1421715.852 3829313.689 0 1376813.18 1435396.711 1377297.584 0 0 0 1362510.788 0 1400527.024 2052377.26 0 2440748.38 15762931.26 13283482.5 17820320.84 16192111.9 12169497.95 11940303.48 102136.8191 0 942334.444 0 943540.6861 576889.6116 1373968.707 1719258.561 455392.5774 12935295.13 96952.25186 1498873.997 1197221.182 943548.0897 1680627.347 6425284.564 0 0 1364870.067 0 209751.4923 3635144.164 2432011.23 1791960.959 0 1810060.672 2464548.567 0 773430.4014 407986.6266 0 1163733.023 0 959540.1846 1066993.567 1953703.17 2689770.527 886162.4815 733390.6716 15111672.19 17769093.43 22507267.03 6467344.921 - - - - - 558.4877 51.2 4 558.5422_51.7 0 0 12288619.45 12856386.96 0 0 0 0 0 0 0 3436301.916 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10491844.77 0 17774584.33 14186805.16 13152867.55 15278441.85 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2587051.21 0 0 0 0 0 0 0 0 3256961.162 0 0 0 0 3587605.781 3981564.036 0 0 0 0 0 0 0 0 7242700.548 9810569.358 15220823.66 13781441.35 11878103.69 9474690.157 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8625043.861 8846181.766 16598403.97 15980916.04 11427924.39 8549611.281 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10793787.84 6740014.302 14040368.89 0 - - - - - 558.5422 51.7 4 558.6397_55.6 4827606.388 7049491.761 14082389.66 14771999.34 23549210.41 17164305.82 15560427.44 16387188.92 20198730.86 21234984.62 21075450.26 16729371.02 8166706.457 21332238.08 22787624.82 22534976.24 20649752.19 15412015.35 22718483.14 16478033.81 18956260.29 23583175.55 15897798.33 19927646.29 20495989.31 14005325.22 19061427.97 18496837.51 21468857.82 12889172.5 28220833.48 20934640.22 19383494.97 21827568.82 20924749.9 15778247.1 19747563.13 14759944.57 19217641.15 20289822.55 22319456 22123857.16 19333540.23 18406366.42 28841427.05 13468257.33 7418422.626 11770740.61 11025937.08 5896529.731 8642741.007 10208972.39 16410491.8 13239679.79 24218502.2 17107675 23317861.7 21930488.21 23110476.81 18245899.17 22993594.41 23199874.78 27130371.21 27649808.81 20898528.72 17389178.33 18311216.02 19641581.54 20053093.42 19155155.39 20095373.57 17673947.7 11822014.02 14899105.74 20763306.67 19770114.57 23423173.99 16829963.44 18083487.64 19336827.43 14083041.12 18765107.85 21910769.86 14028084.49 23395349.33 23832303.21 18811856.88 21749250.99 22050984.3 19393132.33 17131207.75 17467086.32 16030228.31 16289375.38 4606930.803 7243697.604 8343240.101 11356173.58 10811875.68 10397831.51 16351160.33 16427679.17 19414895.16 27987995.78 18391168.64 18756098.46 27848177.14 32370371.18 21226949.47 12609425.4 14786313.68 13422941.29 22712527.06 15095987.92 18232559.8 14327796.17 14248439.16 14824256.29 14203228.1 20126908.37 12965819.9 16235380.66 24308708.41 18554832.4 23410071.23 14076944.41 23930836.69 18961779.72 16065786.04 19858681.19 20986583.42 14298086.97 15171807.09 23487358.67 20279512.4 14067401.77 18652175.48 18973103.3 25186191.1 14518025.83 21168799.73 12796177.89 8116373.361 8178196.277 7402726.387 9222782.936 10593896.85 10675643.66 11994286.91 12160265.47 16509399.57 14179627.72 14335896.41 14516536.13 16059493.94 16074603.31 16979474.86 16249120.54 15117407.97 15848313.83 17340280.84 17660470.76 33094431.26 29187954.28 31227145.95 15496280.09 15903142.52 12067715.33 11944025.42 17343255.54 16786311.04 16008400.15 13188314.25 15637549.7 21839324.24 23284099.82 16500074.12 22187081.17 19587965.82 23476043.92 24506964.06 23811441.23 24990342.58 20131848.47 16645022.48 18769636.38 22006648.44 13013027.84 12677671.73 11420429.21 14180974.69 - - - - - 558.6397 55.6 4 558.7309_26.4 0 6490934.847 0 3872645.987 0 0 1322796.22 3307236.289 4015785.379 2709821.174 2959353.594 3740348.762 5006818.4 3972074.311 3263868.373 3307089.01 1925220.673 2903536.905 4238730.288 2353007.944 2488430.165 2328953.325 0 3735376.43 0 0 2981823.286 5572228.099 1313534.495 0 3353857.041 2774324.305 0 1742862.209 2633663.977 0 4808014.085 2373343.219 2791094.618 2835049.031 3125248.637 2399059.768 2835066.413 2608239.743 0 0 0 0 0 2720236.408 0 0 0 0 4331679.308 2287545.2 0 2917537.688 2876690.38 3472732.508 2704766.114 2896726.745 3980652.741 1740638.271 3060475.078 4564953.144 2291786.91 2900134.129 4510369.507 2318140.781 6607855.711 4129374.643 0 0 3612429.063 3467007.549 4371111.653 1213271.835 2602191.673 2114377.085 2383834.889 1462470.548 4804101.218 2499252.773 3699960.597 3489509.577 2818368.447 2986696.945 4037220.264 2725705.094 2117657.225 3057499.449 0 0 0 0 0 0 164857.0111 0 0 0 3435315.085 4934949.492 2668898.837 1973882.214 4445973.933 5495381.648 6277232.019 3613762.613 2892324.576 2153212.835 4430099.703 3099304.107 3544769.969 2632285.205 3380245.8 4191308.338 3594933.111 4059834.702 0 0 3417991.226 2403977.329 3333052.656 3584558.128 3088182.064 2133374.449 3624235.219 2996049.758 2001897.292 2677951.581 4104308.471 5192247.401 2015733.27 2122314.501 2937436.578 3243645.167 2802734.643 4849331.717 0 0 0 0 0 1845337.077 446758.0722 0 0 0 3785960.841 2020912.813 2885199.136 2333579.434 3775305.551 2133983.582 0 0 5094188.809 1718153.689 4091908.145 3231301.547 0 1422071.289 5019647.286 4097468.452 3824684.319 0 0 2571293.592 3157628.934 5191537.053 3034947.288 4078882.114 3156589.238 3531340.452 3527317.907 6422047.806 2347283.889 4285550.231 3082712.543 4594652.972 3133633.791 2293082.063 1134700.75 0 0 612820.1859 0 0 0 C16532 Tetracosenoyl-CoA;Nervonoyl-CoA;(15Z)-Tetracosenoyl-CoA M+2H Unique InChIKey=QHZAQVTVYPHLKK-GSULRRKWNA-N 558.7309 26.4 4 558.8195_58.8 8888171.288 1640961.05 2272604.593 2104250.889 23377327.59 22733964.38 13839050.58 14344688.09 13793877.27 15641985.03 13690147.37 9961701.123 13835427.61 17877054.97 14431036.37 17440305.93 17353297.07 14534920.29 15859685.64 11444123.02 12553094.26 20189112.28 12438841.27 15966718.17 22036445.85 22372585.49 16202505.21 14717927.93 19107337.73 16301940.15 18575436.43 16468470.65 18230056.5 20137555.95 18322493.81 9908766.237 14923403.63 17533319.49 14488905.14 17072097.78 18174368.01 21691373.67 17896275.75 17335430.25 21428931.05 22228659.79 0 0 841249.1468 1322061.852 4792890.152 7004746.761 12508866.46 13958352.33 17823182.9 13031521.66 14007657.53 14696189.74 17772185.6 11356132.5 15535732.16 18665263.04 22329346.17 19651561.82 16277866.76 14145026.67 13478975.29 13903758.02 13052659.63 14300915.39 18640487.31 22012684.19 11635450.26 12091400.87 16422525.15 18967651.56 22868767.93 12967070.35 17971968.14 17886412.76 16861893.25 18868270.19 17996853.28 19851325.06 22290171.27 15975050.06 16863849.2 21464866.7 17154484.83 21236645.35 18526276.88 18371143.68 20304370.26 20039836.08 4396356.595 3610496.786 1500751.907 4213007.15 4816547.121 5027727.568 11622223.8 11329612.62 15444333.21 16258309.03 18835281.24 18703615.12 16257974.96 24840633.96 20749562.93 11853331.49 27053642.55 11206772.36 22006757.47 14968082.08 13770470.76 16237466.31 16572530.66 15294766.74 15214542.52 15814279.88 11283905.8 10885673.4 16240029.01 21016149.45 15671904.58 17333158.47 15041634.87 19821492.72 20411002.41 16614806.52 19205918.85 18204990.01 19253698.51 18728704.38 20018654.13 16347897.17 15706512.9 18460414.11 18106877.96 21508300.68 16480789.7 16255999.14 4575526.234 4618378.039 3427946.645 3511168.462 0 2604315.725 11428560.96 11626894.24 18725770.38 14546477.45 11646464.23 13917059.9 15828313.31 19084032.19 20034304.47 14272095.11 12829500.26 13159156.55 24050224.02 19496315.74 16429784.02 17446909.16 14232039.93 18653794.08 16434823.68 11143802.86 11248654.74 22214367.86 19079940.78 14916700.68 11194468.09 14219377.63 18063874.48 24946428.09 20271674.65 14337712.77 33507011.8 17742758.64 15554428.01 17636948.37 19615926.01 14544867.91 19462765.13 15629991.81 15551495.24 0 0 4020611.716 10006927.39 - - - - - 558.8195 58.8 4 558.8563_65.1 31818231.6 24764992.14 25566266.64 25585437.12 41432650.02 43981784.71 41601927.81 42987796.5 41974319.01 49070918.53 60796143.75 38387817.16 42147037.83 42598817.55 48607221.03 47911082.8 42316319.21 40776068.98 46295949.4 43140898.58 42515912.37 57425821.83 30829240 38903654.29 42594924.71 42643386.99 37985223.38 31577858.51 49285568.97 49805087.06 27812333.73 44952791.09 43349864.93 47675873.87 47320617.09 42545186.24 40076843.08 42490010.43 32199774.33 45013527.43 54314166.92 55582705.13 42635243.39 43337515.23 41040637.84 41972463.86 24113417.15 23330642.27 22580333.56 24530579.32 23654371.31 24110798.32 35611556.7 34196447.84 41757130.92 42360691.74 43362235.43 46608601.94 45438370.23 41540081.83 50164624.56 40845415.13 56695602.96 37514447 68014671.71 51996806.18 39957980.57 47357190.25 40066848.59 41088040.89 37354844.91 46005075.73 31408823.32 30875405.54 36025662.78 42720925.34 46756550.28 42024546.86 46051200.92 44617115.57 47357784.57 45320328.27 42947940.47 45851512.47 55981273.47 42987743.34 44312811.01 44138108.89 42572765.71 53016822.03 40934375.12 40621994.62 36422789.28 35739737.1 22005555.5 21633142.72 21195469.05 22913782.93 25363996.11 24934923.2 31027415.74 31752922.21 40069621.56 43089038.05 37173177.4 53906013.73 47377605.87 44832567.72 46046673.76 47028167.65 46520496 42318048.29 71805725.39 49225390.89 40225682.46 45509947.58 42997420.63 45583721.73 43298958.57 50721437.93 31705520.82 31531581.01 41450921.59 42659228.67 42719447.73 45914109.43 45207842.6 53184397.52 48485032.07 40598988.61 49524172.98 35862074.17 52687939.29 34068552.01 45009878.25 29355878.11 42029065.45 49873607.77 43845697.5 36114388.91 35442114.67 35744956.44 24300419.59 23341700.8 22179393.74 22878041.45 29992630.22 29718079.32 33124664.43 33807363.37 41603560.77 45929815.17 38897322.29 44067199.48 45353343.44 52568830.4 47437433.46 49196044.69 46489295.65 38641810.94 42414956.82 54619525.93 48035596.47 48445593.53 46089013.68 34966115.6 44689009.92 32350876.38 33651212.49 48438645.96 38035695.4 48368784.92 31736394.73 43652494.5 42947983.23 42340969.49 39904209.7 28828018.11 34989694.61 34383708.41 54428209.73 43635294.96 49427145.38 46537741.76 48901617.71 39543347.15 39173644.39 28052724.3 27401455.77 23410588.88 38712934.49 - - - - - 558.8563 65.1 4 558.8888_27.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10765854.7 0 0 0 0 0 9684167.99 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1547432.125 0 0 0 3557691.233 0 0 0 0 0 0 0 0 0 3292124.417 0 4134193.7 0 2740654.54 0 868341.1282 0 1109357.695 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1166167.488 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2504413.737 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 925353.0684 0 0 0 0 8396776.845 8469325.728 0 11975973.57 0 0 0 664881.1312 0 0 0 0 0 1263161.04 0 0 808516.2174 0 1840392.321 966667.4272 0 0 0 0 649207.6534 0 0 0 0 0 0 0 0 0 0 - - - - - 558.8888 27.8 4 558.9056_25.7 0 0 0 0 0 0 9555417.136 7213866.812 8774810.631 11677027.82 11000448.51 12737554.54 21620873.3 16830653.03 13614601.51 11785153.12 11325198.66 18342488.12 27468430.82 8341699.381 10592113.15 12964232.25 0 23341449.33 0 0 12801592.69 22134177.32 8430684.407 3443443.447 17042733.03 8599136.557 0 15005798.03 11523082.31 0 11765570.95 8270980.405 5946618.366 17088139.02 12316033.37 14279312.98 6686228.706 14893476.57 0 0 0 0 0 0 0 0 0 0 17440378 9204972.47 0 13788451.87 18835747.67 14992530.81 12953161.91 10901152.38 15055796.36 4385684.133 13916209.38 17436405.85 19579159.17 8350098.749 15732093.11 5913978.991 31048643.04 19027620.4 0 0 9596305.015 13852195.69 11051452.67 9272035.503 8401206.043 6528304.561 9390916.458 6588427.766 12802644.24 11665947.38 20418051.3 11916651.32 8069682.059 12079790.86 10873997.77 8450029.487 10207518.67 14729767.93 0 0 0 0 0 0 0 0 0 0 16224354.82 22250745.03 3556139.431 2818760.157 14500833.57 24016167.46 27511850.67 13934260.38 9060860.084 5892320.903 13805727.62 15308749.19 16284062.94 9406135.669 8357865.895 15889320.94 12137438.75 11425599.56 0 0 8390886.041 9108421.513 16782223.15 7727646.461 7401243.764 8457775.783 12567206.26 8865549.439 16033638.19 8664612.192 22347335.07 19443065.71 5475941.165 7113977.143 9290170.599 7373543.489 11869563.71 13563472.75 0 0 0 0 0 0 0 0 0 0 14672623.17 10664765.47 8522069.802 9205341.702 13642124.25 7891539.512 3956950.199 4909989.935 15833143.55 8783105.399 12844644.92 14261083.17 0 9099035.879 17243432.81 14614015.31 24493352.19 0 0 13426744.16 11152543.88 19184677.06 10451977.27 12662345.78 11414602.4 13943121.65 10431053.54 33808878.14 11497590.61 13583692.64 13197349.26 22347102.82 10583087.71 8721857.804 5945758.449 0 0 0 0 0 0 - - - - - 558.9056 25.7 4 558.9596_71.1 0 0 0 0 0 0 0 0 0 0 316768.7369 297366.7485 0 0 0 0 0 0 0 0 0 0 404317.874 0 926074.8382 359539.5179 0 0 0 0 0 0 0 0 0 0 287444.4238 0 210876.4316 0 0 0 0 0 786797.8088 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152532.6025 0 0 0 0 0 0 0 0 0 0 532731.7657 0 0 0 0 0 0 421366.2874 0 516766.3082 279599.6768 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 704156.0338 353791.2822 0 0 0 0 0 0 0 0 0 0 0 0 0 321188.3003 597807.1631 0 604004.3891 0 0 0 0 0 0 0 0 306303.7779 685973.4386 0 0 0 0 0 0 0 41208.05564 0 450425.581 0 0 0 0 0 0 0 0 0 0 670218.7379 315116.1276 0 0 877595.819 0 0 0 0 0 0 0 0 0 527481.7472 0 0 1003198.214 0 526949.1937 0 0 0 0 0 0 0 0 0 0 - - - - - 558.9596 71.1 4 558.9869_67.9 9277335.677 497832.5766 1920401.919 3558665.924 11261111.02 11540932.44 12765010.7 17579227.94 13646192.46 29703808.51 26938593.86 27390372.58 15086156.9 19530880.3 12546864.35 16272820.05 8556023.81 7857639.511 19068304.25 23928560.5 25553139.82 11958398.37 7686579.457 13660672.92 8678757.938 10018247.17 10980034.16 30355970.48 16711088.14 15054564.25 14950270.06 16273623.46 8815085.633 10383058.33 14238745.32 24351662.03 25338939.31 13458894 13464231.97 11529298.69 11571322.02 8463395.278 20483703.21 21528941.04 9608593.806 9850981.828 2423295.991 1993416.091 175597.4516 0 318844.9279 309648.7064 6446310.447 5172300.728 15261136.69 17335786.81 15910201.84 14352161.31 13128316.57 38328293.4 19045419.06 13610596.64 15431248.54 15528766.48 15986617.98 11724427.21 21234423.13 24968267.57 27816782.17 20384169.7 9939270.623 9386781.178 5165565.966 5706650.994 18007965.22 15324938.25 8729888.792 19507810.71 16193731.85 13598769.41 16619072.84 16124417.5 21840003.33 17106274.05 13008953.13 24520774.17 18288498.62 9091906.488 13483747.6 14940686.93 10307184.95 13710916.23 7599474.346 8576130.386 135543.6424 106834.0676 0 526621.7068 974071.667 912337.4069 5625305.237 5252811.446 25829612.1 11444749.06 10728792.9 12891194.98 19288519.47 13982238.21 20059346.94 12657329.22 1099097.676 24984688.63 15029375.45 25325421.27 14608456.49 13063910.21 15012021.38 21903024.31 21799304.3 13206873.83 5402891.071 5292179.464 20741295.29 10313436.89 11152268.62 15464507.26 16527253.42 9044626.568 19844046.29 19287477.83 19714933.31 13671421.61 17229332.7 13469138.02 26553424.64 17293775.77 22168174.52 15002866.77 26535101.24 9520168.389 9765496.019 10182724.42 1250462.951 0 236515.5179 98925.424 1694233.61 1703929.058 5391193.456 6426469.644 18087043.09 11689358.95 10038920.53 12815758.46 18095895.71 13865461.93 10824789.47 12195331.8 17309500.85 24815774.54 17978717.72 23092617.32 16838061.92 10658322.39 11961237.01 12916120.32 16790185.14 5366931.502 5148705.693 11912902.53 19765279.49 22183244.68 9766474.58 29389135.99 22733878.71 25468393.72 16418124.06 14634904.18 16444704.87 21715477.49 22994939.64 18619181.61 12037897.75 26770434.14 16024682.49 9714259.335 10510310.04 1931757.363 2190648.672 0 13066711.36 C19030 Fenson 2M+Na Unique NA 558.9869 67.9 4 559.0337_77.9 0 0 0 0 0 0 0 769523.8637 271830.3673 0 0 0 0 0 449957.0703 0 0 795494.5877 1240032.727 1077195.107 1908637.544 1539337.397 0 0 0 0 0 0 0 0 0 1030577.355 0 0 0 1521274.489 0 0 2666681.387 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2100983.951 976326.7105 0 0 0 0 649735.1642 494431.2947 1157299.392 0 1360910.646 0 0 0 0 1780476.971 0 496218.7105 520817.3551 1877603.625 0 0 0 0 0 0 0 0 0 0 0 0 0 1195546.281 1719141.076 0 0 0 0 0 0 990080.558 2214989.746 1360495.307 0 0 0 1478290.903 2143233.109 0 0 0 685718.0239 0 0 0 0 1007311.897 0 0 0 539552.454 852705.3122 0 2358822.017 1369390.856 0 769574.329 981700.4558 191255.9096 0 0 0 0 0 0 0 0 97188.80365 0 0 0 887451.0304 0 0 0 0 0 0 1365174.825 0 0 0 0 0 368740.3854 0 0 0 1215341.024 0 0 559104.5527 0 0 2646613.774 565435.468 0 912678.4773 0 0 0 883718.9761 0 1508743.992 866919.3866 0 0 0 0 0 C00190;C00935;C01623;C05922;C18094 UDP-D-xylose;UDP-xylose;UDP-alpha-D-xylose;UDP-L-arabinose;UDP-L-arabinopyranose;UDP-beta-L-arabinopyranose;UDP-apiose;UDP-D-apiose;UDP-alpha-D-apiose;Formamidopyrimidine nucleoside triphosphate;UDP-L-arabinofuranose;UDP-beta-L-arabinofuranose M+Na;M+Na;M+Na;M+NH4;M+Na Multiple InChIKey=DQQDLYVHOTZLOR-QDHANXEVSA-N;InChIKey=DQQDLYVHOTZLOR-IAZOVDBXSA-N;InChIKey=SYVORCSTSYHSPN-VPPDZDBCSA-N;InChIKey=NDXMRXXKCCKQQV-UUOKFMHZSA-N;NA 559.0337 77.9 4;4;4;4;4 559.0601_25.3 0 0 0 419584.5877 0 0 0 1113566.265 1350976.331 0 1492917.567 1717994.635 1607612.011 1413827.946 814031.6946 1138913.781 898727.3831 934817.7231 2206550.562 893779.166 1121612.278 1703367.44 0 2160348.197 0 0 1310438.448 1580361.255 1048697.842 11728487.13 1341460.708 1017384.086 0 1041152.504 1132757.368 9617055.21 1190568.886 0 702649.8204 1373533.055 1787550.444 1014596.443 1200098.267 1512767.336 0 0 0 0 0 0 0 0 0 0 993351.716 1093395.88 0 993752.3573 3413290.488 2770001.079 1510786.201 2662784.323 2343399.486 0 2082257.529 4888844.706 0 0 0 0 2568870.805 3101592.26 0 0 3023409.477 5992281.069 2634513.376 1034650.46 2016612.523 477341.7328 2209547.735 692442.2852 5820632.707 1380284.953 2973944.189 0 1861415.495 864628.3127 1637338.073 1516227.55 0 0 0 0 0 0 0 0 0 0 0 0 1700138.716 1044340.551 0 1191490 2466996.111 5977782.75 4253083.369 3542852.079 1003546.006 1146687.901 3570966.848 3549339.476 2741030.791 765649.7265 1169924.522 4048705.922 2634135.517 2919545.378 0 0 1028745.449 3393865.078 2219237.166 412090.3302 2346153.529 0 1741103.748 1204969.212 1767341.679 0 5205981.977 2460553.931 0 3653395.031 1647921.921 1661507.872 2000964.297 0 0 0 0 0 0 0 0 0 0 0 1706937.856 851156.3519 1432031.184 853516.8032 1772375.042 555345.3171 10748904.41 9612985.656 1532644.769 928763.3459 1154122.277 1523405.221 0 646631.8914 985511.2704 951771.2381 0 0 0 1693487.084 1901235.43 2104171.245 1281870.509 1700066.699 1574258.265 1659318.069 1209521.428 3245888.05 728220.3898 2390476.18 1291875.876 2709322.439 1067845.414 520328.2255 725059.8893 0 0 0 0 0 0 C10205 Coumestrol 2M+Na Unique InChIKey=ZZIALNLLNHEQPJ-UHFFFAOYSA-N 559.0601 25.3 4 559.0901_46.7 0 1528885.798 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 71453.59287 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 559486.6883 454408.5937 2354366.437 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2567632.949 0 0 0 0 0 0 0 1703711.256 372453.373 469180.439 0 0 0 0 0 0 585571.4612 0 0 0 0 0 0 361350.4035 1058025.461 0 0 0 454246.3534 0 720228.8625 971461.6512 2014367.352 998204.0584 0 0 0 0 0 0 0 0 0 871228.7239 0 0 0 0 0 0 0 0 0 0 0 0 0 243713.2381 0 683197.4888 0 0 0 263371.681 0 0 0 431710.6232 0 0 0 0 0 0 643729.7888 387420.4935 0 0 360207.7369 595276.0974 4356634.621 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355061.0193 0 150381.0901 230119.3095 0 0 0 0 0 0 0 0 0 1386423.206 0 0 0 0 0 0 0 0 722815.7017 953647.8379 3382344.846 0 C11239;C12119;C13050;C15635 MK 571;Verlukast;Phenazine-16-dicarboxylic acid;Phenazine-16-dicarboxylate;Cyclic ADP-ribose;cADPR;GW 4064;GW-4064 M+2Na-H;2M+Na;M+NH4;M+NH4 Multiple NA;NA;NA;NA 559.0901 46.7 4;4;4;4 559.119_10.5 0 0 0 0 0 0 73199.61631 0 221133.1267 0 0 0 0 0 250346.2809 0 489484.1402 104473.1974 0 0 0 0 421085.5089 0 0 0 226204.0967 0 0 0 0 44685.40197 0 0 895262.4695 0 448218.4152 0 0 0 0 0 0 0 38084.95257 0 0 0 0 0 0 0 34883.13251 40711.25042 0 0 13168.69316 0 0 0 0 0 0 0 0 0 41617.84655 1401263.445 0 0 0 0 0 34562.48157 0 0 0 774238.3805 0 34566.65944 61748.87607 0 0 0 0 0 0 0 0 0 0 1390435.47 0 0 0 0 0 10853.98669 241123.1951 0 4069.487401 0 10311.53661 0 346527.9907 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 74530.1817 10396.37119 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28295.71227 28560.98567 0 0 0 67699.18859 0 0 56460.95198 67362.58951 0 1289446.292 62922.26344 0 0 0 0 0 0 273075.5356 0 0 0 0 0 0 0 0 0 0 0 0 141739.5812 0 0 0 0 0 0 0 0 0 0 0 0 0 56413.6612 0 0 0 55252.25527 C06718;C10237 S-Formylmycothiol;Proanthocyanidin A2;Epicatechin-(2beta-74beta-8)-epicatechin M+2Na-H;M+H-H2O Multiple NA;InChIKey=DWMJRBXZWVVPDB-MAMLVCIKNA-N 559.119 10.5 4;4 559.1331_23.9 62912.01166 0 0 0 130595.1041 165094.157 65585.90416 0 0 0 892771.5335 0 0 481537.3947 571366.8037 0 0 0 0 0 0 0 415503.518 0 85828.99486 182238.5427 0 0 0 1507063.997 0 0 0 0 0 1791245.062 0 0 107264.4119 717409.9155 0 0 0 0 20825.1411 68748.21453 0 0 0 0 0 0 0 0 0 0 0 1292279.112 1371381.342 366055.4505 0 0 2363730.139 0 0 0 413148.5084 0 0 0 0 0 72272.77714 83974.3187 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136800.4144 433025.718 0 0 0 0 0 0 96277.35039 327167.3091 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374082.1178 604852.5284 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296733.0053 231035.3172 0 0 0 0 0 0 0 0 0 0 634894.9973 0 0 0 204996.9063 0 0 0 0 0 0 0 0 0 0 811751.7049 250478.0563 0 0 0 0 1327599.759 0 0 0 0 0 0 0 0 0 2209593.379 0 145153.9465 102483.0043 0 0 0 727665.9859 C00858;C10414;C11621;C12125;C14077;C15110;C15203 Formononetin;Dalbergin;Tectochrysin;Techtochrysin;Isoformononetin;4-Hydroxy-7-methoxyisoflavone;Phthalocyanine;29H31H-Phthalocyanine;Pigment blue 16;1-6-Hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-3-ylethanone;6-Hydroxy-2-(4-hydroxyphenyl)-3-benzofuranyl methyl ketone;6-Hydroxy-2-methoxyflavone;6-Hydroxy-2-(2-methoxyphenyl)-4H-1-benzopyran-4-one 2M+Na;2M+Na;2M+Na;2M+Na;M+2Na-H;2M+Na;2M+Na Multiple InChIKey=HKQYGTCOTHHOMP-UHFFFAOYSA-N;NA;NA;InChIKey=LNIQZRIHAMVRJA-UHFFFAOYSA-N;NA;NA;NA 559.1331 23.9 4;4;4;4;4;4;4 559.1335_138.4 276717.0243 0 0 0 1890820.705 1763782.062 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2428711.319 1996688.262 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2036576.985 2056123.954 0 0 0 0 0 0 660927.0875 695501.5427 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 828433.3702 851719.5437 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2431137.273 2307384.062 0 0 0 0 0 0 881682.2421 873660.7634 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 585195.6916 571718.6073 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2082559.698 1955580.085 0 0 0 0 0 0 823435.2001 761041.9185 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 753952.3908 571103.1047 0 0 0 0 0 0 0 140723.8597 0 0 0 0 0 0 0 0 2220377.803 2177456.426 0 0 0 2035228.285 C06909 Cidofovir;Cidofovir anhydrous 2M+H Unique InChIKey=VWFCHDSQECPREK-LURJTMIESA-N 559.1335 138.4 2 559.2993_44.1 13473027.41 17158979.84 14779139.83 13863615.94 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20742084.38 20798284.21 27006668.5 16053867.85 19678092.97 19123702.32 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24491581.01 24655120.43 23602577.35 19338406.92 23197825.88 20072714.36 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19584206.68 24837886.18 16334949.42 18356467.88 27267567.85 21177674.61 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2183228.811 0 0 0 0 0 0 0 0 0 0 0 0 23445751.92 21483132.18 25148008.24 19853334.28 C10947;C18626 Metalaxyl;Metalaxyl-M 2M+H;2M+H Multiple InChIKey=ZQEIXNIJLIKNTD-UHFFFAOYNA-N;NA 559.2993 44.1 3;3 559.3922_27.1 0 0 4140528.881 0 0 0 4937725.859 7646869.393 7277638.609 8044277.903 11262861.22 7842361.324 9410348.139 7124255.757 10439883.33 9565470.741 10457009.36 8755316.072 25523807.66 13582945.02 3949032.685 11870797.33 3884394.904 24143826.73 0 0 15093454.9 12951721.43 6699558.946 71967703.84 22687160.1 12322291 8075411.901 9815648.624 11817199.8 72667947.16 12236507.29 6193096.094 7746724.961 11199405 15727427.82 11987260.16 13246055.22 10713188.16 0 0 0 0 0 0 0 0 0 0 6294580.976 8480807.088 1432114.44 16737304.36 23220337.22 14363012.12 27922865.46 7271275.031 40091293.3 0 17767914.95 9125763.772 24517514.46 11711320.96 7312256.546 5854844.483 16684381.58 25839565.44 0 0 17865666.36 25860159.14 35624564.86 11150277.98 15169090.64 7338966.161 24073737.68 14066612.66 32966573.09 4815835.618 9037919.493 8048408.178 19750545.37 12805871.28 11774399.09 2299630.072 16812026.38 29934505.21 0 0 0 0 0 0 0 0 0 0 3885480.495 14681799.69 0 2013348.568 16056092.75 20892519.07 72868880.29 26902719.23 14451352.64 16566488.67 9236525.606 26475785.22 27774274.17 11112691.8 24019912.15 36342039.58 8057207.648 21745364.5 0 0 3149196.59 10929831 9704058.932 1251478.28 11060604.52 3862899.051 19882937.03 11362061.48 9646642.155 6366807.883 16454839.41 27042453.28 8843374.595 3709503.068 9662404.515 4005298.351 14044452.9 17758577.81 0 0 0 0 0 0 0 0 0 0 14138121.45 10169085.11 10692439.66 7768957.946 11197469.43 8726816.055 69180828.59 76724965 14887774.86 10087470.36 12887445.3 15755398.85 0 7950539.42 8951223.196 13292384.44 20282834.45 0 0 10765061.19 11752012.98 22368344.37 13335602.87 7394153.236 11352508.65 11967377.39 14624399.68 20266730.62 10198972.59 7476660.612 10685260.18 15603920.35 8854146.456 8852624.528 7164403.3 0 0 0 0 0 0 - - - - - 559.3922 27.1 4 559.4053_26.4 0 0 0 0 0 0 4319678.697 4937355.75 5386144.554 4369171.032 5559493.074 6006460.258 8724803.203 6553910.633 9409288.636 5453199.833 7877157.749 5084030.22 0 0 7977202.298 0 0 0 0 0 0 9831566.639 0 0 0 0 0 5284575.344 0 0 0 0 2936328.311 5274945.082 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10553529.95 4466002.827 0 3484943.075 6569405.552 5326291.072 0 5577095.145 0 0 0 10710948.23 0 0 10184050.5 956812.6955 15416385.96 0 0 0 2233226.684 7524108.984 0 8119646.858 0 4450556.733 5329692.756 0 9383152.338 6319683.557 11897291.55 7926534.201 5999094.157 0 6245945.086 4932233.575 0 0 0 0 0 0 0 0 0 0 0 0 6160723.449 5287815.753 3253265.597 2502624.841 9047233.35 14430830.18 0 0 0 0 8652111.541 0 7777187.592 5750797.927 0 0 7545006.434 0 0 0 5942464.847 6901065.318 7924848.144 6853776.064 0 9843845.939 6070243.217 0 4733830.238 4506028.97 12566583.8 13140826.56 4050042.483 0 4767393.229 10025237.59 6767889.028 7696211.934 0 0 0 0 0 0 0 0 0 0 7018673.18 5367857.536 0 4301878.89 6783256.365 0 0 0 6986245.495 0 6131116.074 0 0 4591640.175 9319595.959 6193478.164 0 0 0 6742481.588 0 22491662.86 0 6416314.438 5810354.812 12212482.2 0 12286382.06 0 7546840.43 6303984.925 8253005.703 5509996.592 4650733.809 0 0 0 0 0 0 0 - - - - - 559.4053 26.4 4 559.4254_26.7 0 0 0 0 0 0 3314116.282 2401434.427 3999127.265 2417819.157 3292541.372 3800195.006 6739971.269 2792015.186 0 2364683.816 0 3749589.194 0 0 0 0 0 4981237.143 0 0 0 9186851.944 2190232.539 0 0 0 0 3440042.223 2993898.016 0 4393628.528 0 2166030.746 3491363.853 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3025178.686 1973745.899 0 10155190.3 5429901.525 2345614.524 0 4361158.025 0 1311472.445 0 7448515.619 0 0 3959004.998 1503841.768 10458601.35 4737808.451 0 0 9110280.223 3477088.671 0 0 3506944.665 2702932.839 4462295.244 1728220.846 7369739.679 1792237.122 5923717.893 0 1904786.362 3761382.018 2119854.033 1523890.857 6935033.305 0 0 0 0 0 0 0 0 0 0 0 4109330.245 11140172.71 2737261.208 2342181.867 3787543.993 12773001.04 0 0 0 0 2597217.999 0 9227408.014 2322134.89 0 0 2625094.448 0 0 0 2998630.743 2798243.116 4920194.559 1575739.398 3286140.71 2859045.847 5203747.564 2644710.984 2428672.376 2109701.808 5156115.219 9510635.778 2231215.902 3669649.675 2493449.255 2224975.544 3164444.297 5024959.983 0 0 0 0 0 0 0 0 0 0 3854854.227 2669189.634 0 1447534.251 3906862.568 0 0 0 9986407.84 0 3106227.466 0 0 2678221.34 5954520.411 5435358.413 0 0 0 4139215.702 0 0 0 3167792.746 3481013.268 0 0 15100740.69 3650466.462 3109948.072 4504115.782 4491355.25 2414825.621 4604962.778 1018002.361 0 0 0 0 0 0 C02094;C05432;C05433;C05435;C08586;C15858;C16276;C20484 beta-Carotene;all-trans-beta-Carotene;Lycopene;all-trans-Lycopene;alpha-Carotene;gamma-Carotene;delta-Carotene;7979-tetracis-Lycopene;7979-Tetra-cis-lycopene;epsilon-Carotene;9-cis-beta-Carotene M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na Multiple InChIKey=OENHQHLEOONYIE-JLTXGRSLSA-N;InChIKey=OAIJSZIZWZSQBC-GYZMGTAESA-N;InChIKey=ANVAOWXLWRTKGA-JLTXGRSLSA-N;NA;InChIKey=WGIYGODPCLMGQH-KVLQZIEZNA-N;InChIKey=OAIJSZIZWZSQBC-BYUNHUQQSA-N;NA;NA 559.4254 26.7 4;4;4;4;4;4;4;4 559.4715_24.9 29372300.35 35420618.26 32497630.63 32529317.51 2693124.438 1775365.758 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1745879.859 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26545881.93 27116033.92 33125526.91 24489608 29889764.86 28446896.92 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31873307.3 30032231.8 28870135.32 27823003.21 28625499.66 29421614.22 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23963615.37 23727939.08 31401414.33 28034051.57 24208348.78 24371634.05 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22204897.97 22840292.45 30276980.19 38163021.48 - - - - - 559.4715 24.9 4 559.7236_26 0 0 0 0 0 0 0 718242.4518 737899.0991 784910.0914 1303242.945 1739047.176 465568.0281 271362.8448 0 122475.9948 641614.8488 0 548559.888 0 3773474.909 0 1060899.016 1123944.356 0 0 0 535790.9715 733279.8046 0 2268854.146 0 0 0 950462.6025 0 574112.7067 0 821434.1201 442003.7642 252880.084 419555.7943 462247.3547 2911505.832 0 0 0 0 0 0 0 0 0 0 1337629.505 695584.6293 0 0 0 937623.5007 2393092.899 817818.3742 627349.2932 578794.6091 1683705.374 405127.2081 1472413.923 0 1579909.388 949797.6448 478879.4771 1855599.739 0 0 1122573.593 692337.9716 939317.9813 0 1267209.852 0 0 0 630206.8784 4567767.733 1007594.034 56107.5908 787160.2022 279966.577 612734.6035 1053171.039 1491436.524 497678.7525 0 0 0 0 0 0 0 0 0 0 368541.5392 3371343.183 861580.3586 2093698.261 707562.3695 822785.3521 845140.6058 905901.4804 657613.1324 1341215.716 772805.0049 607941.0808 1177957.657 451684.9525 179756.9134 801199.5622 839339.2176 582773.2993 0 0 0 482096.5636 1121223.495 1297153.547 517005.4905 0 1299818.047 2170774.449 2106583.945 781070.5901 3773470.255 868889.4371 941258.0606 0 437994.2323 838041.7752 1213209.942 739552.1785 0 0 0 0 0 0 0 0 0 0 525007.4002 562079.3131 381853.7978 684945.395 1134528.466 332818.4514 0 0 878682.3726 0 472661.1094 0 0 0 0 2057455.162 2516544.988 0 0 3218945.676 1059303.607 1114072.521 650724.0304 1967205.922 292165.2697 791105.753 1513348.876 3217996.109 0 714263.4361 1327694.436 2278680.212 935373.3871 1223128.305 0 0 0 0 0 0 0 - - - - - 559.7236 26 4 559.8592_65.3 2282509.645 1541500.997 867544.5072 1747637.598 2318318.385 2272957.196 2683560.677 2911929.489 3066584.752 3214470.725 3042545.193 3704188.287 0 2798894.983 3225831.045 3092048.329 2688743.314 2406424.61 2604159.449 3142724.885 2500028.425 4398845.246 1689777.644 3017164.333 2441692.283 2195739.125 0 2802829.177 2343330.606 0 0 2862787.998 4543856.6 3092484.82 3103724.476 0 3234490.574 1898405.534 2918194.086 1988395.877 2879757.129 3552685.171 2208683.476 2171323.932 2939880.508 2374946.509 1036125.003 1507544.898 1376567.374 2530971.061 1641268.101 1037748.139 2246501.58 2222205.114 3230870.988 1955032.319 3127315.974 3040584.075 3009805.39 0 3052502.91 3185367.611 3079271.705 3073948.842 3217205.128 0 2711336.35 1925008.668 0 2287341.072 0 3233364.281 1819739.794 2007324.809 2726479.972 3557715.459 3504022.876 4514040.386 3047467.008 2768477.961 2855107.276 3340678.309 2992805.631 3865574.128 3377488.667 1254380.108 2609726.827 2785202.1 2142254.08 2259183.525 2856379.697 2753813.409 2156063.591 1951790.178 949962.2179 1197496.934 1039908.077 1436842.472 1150597.54 1323417.3 1924052.031 2032640.713 2378513.153 2729462.966 2616119.729 0 2267814.713 3574165.715 0 4249782.399 3968109.188 2438296.859 3819137.19 2797233.179 2745462.469 3114244.035 3978096.735 2936042.034 2431026.201 0 1835575.967 1928244.621 2155394.332 3658482.774 3237986.087 2742648.156 2822861.798 3041158.75 3307315.094 2468149.482 2372366.714 2748738.283 2992632.007 2940932.954 2810131.45 2134720.907 2422926.202 3144749.678 0 3056071.526 2172279.921 2214355.502 1391537.835 977232.0295 503769.7699 1935228.631 1357080.056 1338885.569 1560372.64 2335932.851 3539405.607 2822284.723 3149584.981 1512261.308 2907921.644 3846423.223 2898731.392 0 0 2995086.978 2742027.751 3433695.407 0 0 0 0 2939020.853 2028677.632 1678406.924 3011663.432 0 3747827.922 0 3184304.712 0 0 3660813.396 0 0 3435544.076 2227800.12 3450475.763 2868294.91 2515775.072 2029957.9 2661269.216 2561981.064 1644734.753 937949.3948 1913891.84 1762210.614 - - - - - 559.8592 65.3 4 559.8927_28.5 0 0 0 0 0 0 2890570.186 3643696.119 4484562.262 3962735.424 4140096.546 5571057.308 4962855.238 8801878.593 0 4177970.535 4171094.68 3595279.497 5967033.976 4804709.745 3380830.208 4869230.012 2378252.066 7421720.753 0 0 6718086.196 8160194.64 3473713.511 44799924.4 3792523.201 4126443.931 4159541.435 4593536.382 3897372.019 42282317.71 5276039.657 3988634.6 3540551.347 4916495.853 3694428.427 4121500.678 3956856.764 0 0 0 0 0 0 0 0 0 0 0 17367335.39 0 0 7840698.778 7690902.511 12527733.28 0 4462450.447 17628639.8 0 6773801.035 9154030.959 8546615.131 12544357.95 7163337.034 3231204.996 19651623.03 10906243.74 0 0 4352054.39 11943114.08 7615676.967 0 6983192.617 0 2961760.836 4876588.825 13117227.01 4908619.531 10194862.41 698491.2674 3398749.116 6212475.683 10727909.51 0 4855910.374 6701094.885 0 0 0 0 0 0 0 0 0 0 22326072.43 7528871.017 1645575.968 865014.4688 7811371.962 23855262.06 19821754.09 6818353.793 13848151.04 1556365.522 4612402.686 12938436.2 9322319.578 2238307.851 9372433.478 18255461.76 8543128.944 6339265.836 0 0 11541672.88 11760046.75 7665507.91 0 5796917.318 5584442.876 9208653.077 0 4024487.083 2772817.366 9376304.946 11934611.54 3303698.46 0 2306148.848 8137397.145 6828818.286 8748859.058 0 0 0 0 0 0 0 0 0 0 5159247.608 3715675.188 4717311.478 2954742.869 5791505.761 3014363.372 38284049.1 48830534.89 6213803.166 4262642.568 7000852.937 3398272.641 0 0 5760915.046 4589780.886 5639614.692 0 0 5539683.579 3709372.062 7177864.86 6512935.717 5155743.038 5628533.286 5079988.621 4364193.544 9068833.649 4624029.04 4997600.562 4607537.068 5787943.219 4885002.578 2771516.102 3835626.538 0 0 0 0 0 0 - - - - - 559.8927 28.5 4 559.9913_61.1 979496.9619 0 0 0 0 0 807914.3106 1036330.923 933855.5937 2321203.278 2167646.871 2262155.585 995049.7333 1808132.259 958086.9165 1068094.228 0 800571.3206 1138781.762 2209477.226 2003412.899 470356.4364 0 890058.6311 1675918.983 0 675023.8538 3205542.294 702383.6901 1248320.304 1091662.346 1056589.204 1024570.611 279118.8441 1122413.653 2289507.258 2613074.02 618976.2883 1027159.359 882007.4151 769629.2906 407118.2621 1123992.875 1132912.862 2549421.374 1968560.165 654353.327 0 0 0 0 0 0 0 718412.3055 972968.7238 1087960.865 970428.8497 1146576.896 4131862.513 1074620.277 793113.2805 679174.7915 1495650.932 1045552.327 1058916.175 1817361.26 1481154.624 3108083.556 1636359.471 447666.967 1007293.65 0 0 2277856.824 1155707.737 0 1489573.425 1203114.785 899581.4289 792979.9683 581971.6636 1520221.332 922940.2165 0 2401790.599 1121552.401 341000.7598 875443.772 872093.7836 905095.8303 751362.9714 0 0 0 0 0 0 0 0 0 0 2624994.334 923057.7385 400133.2411 236081.2312 1337186.238 1155205.16 1386380.017 0 0 2075778.882 399321.1854 2418649.774 782898.3234 774912.2409 800721.8939 2025063.771 1361221.91 1909311.759 0 0 1476795.076 478316.9795 941222.2502 1524315.391 953703.0509 0 1071889.646 1370450.413 1082164.064 423567.6254 1411850.993 563808.0876 1914587.065 1091554.208 1630830.751 936047.4607 1149020.225 0 0 0 0 0 0 0 0 0 0 0 908023.0957 608356.381 672169.8012 1133793.722 1043494.384 783239.7515 0 0 1051322.585 1230919.587 479867.1155 1266374.169 0 0 0 774596.47 719451.3964 0 0 1105459.949 0 1673653.707 0 1784544.488 1247397.568 1019278.481 958855.1157 1564476.172 0 1636563.859 1550806.41 1401693.674 540661.5838 2962844.562 1321621.36 2670734.975 2089574.902 0 0 0 973497.775 C04674 3-D-Glucuronosyl-N26-disulfo-beta-D-glucosamine M+2Na-H Unique NA 559.9913 61.1 4 560.0321_77.7 0 0 0 0 0 0 0 0 0 1284134.528 0 0 0 0 0 0 5534623.02 0 0 1042515.301 1010094.067 0 0 0 0 0 0 0 0 0 0 0 450494.1548 753605.3404 0 0 0 0 0 0 0 0 785140.615 0 0 0 0 0 0 0 0 0 351573.2531 0 0 0 0 0 807007.5337 0 0 0 1225954.356 0 2625154.178 0 696066.4905 0 0 0 0 1180846.029 350980.596 0 0 1576121.485 993017.0749 886852.2075 1081612.891 0 0 2954594.806 0 0 0 0 0 0 3978348.533 0 0 0 563243.3714 392824.2242 0 0 0 0 0 0 0 337720.8282 1117527.954 0 0 0 0 894985.8063 0 0 853971.4453 0 981210.8383 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1806669.777 0 0 0 0 0 0 0 792798.7947 859416.4176 3009641.84 0 759555.6371 0 518926.3937 0 0 0 0 0 0 262270.5827 0 487920.3419 0 0 0 0 2287890.815 0 0 0 0 1131738.596 0 0 0 0 0 0 0 223791.1897 841708.9655 0 3600161.491 0 0 0 1468815.967 0 0 1327056.543 0 0 0 0 0 1194141.079 0 0 0 0 0 0 - - - - - 560.0321 77.7 4 560.1345_137.6 0 0 0 0 2429101.514 2049720.674 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2665692.533 2752596.194 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2924077.398 2802195.686 0 0 0 0 0 0 1368473.595 1446162.218 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1557358.567 1532002.909 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3107497.53 3166956.283 0 0 0 0 0 0 1474756.941 1597770.778 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1374802.468 1289715.422 0 0 0 0 0 0 0 0 2121873.465 0 0 0 0 0 0 0 0 0 2763427.01 2810197.273 0 0 0 0 0 0 1208156.273 1072881.068 0 0 0 0 0 0 467602.1774 0 0 0 0 0 0 0 0 0 0 1530122.004 1334603.141 0 0 0 0 0 742909.6798 0 0 0 0 0 0 0 0 0 0 3123008.213 2765431.326 0 0 0 0 C10020;C12095;C16192;C16297 Apigenin 7-(6-malonylglucoside);Apigenin 7-O-(6-malonyl-beta-D-glucoside);Cyanidin 3-O-(6-O-p-coumaroyl)glucoside;Malonylgenistin;Pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside) M+ACN+H;M+H-2H2O;M+ACN+H;M+H-2H2O Multiple NA;NA;InChIKey=FRAUJUKWSKMNJY-UHFFFAOYNA-N;NA 560.1345 137.6 4;4;4;4 560.1815_261.8 0 0 0 0 8122356.944 8412696.688 568829.6353 512007.2455 1174382.806 1671813.535 2393275.245 2735988.667 1866940.423 1478271.018 954638.7108 2028498.539 1265669.526 316869.1276 1770497.128 0 1388331.043 2438567.08 587410.1501 1047891.808 9040026.187 9135250.874 334044.7439 2107011.23 1033991.815 2527519.053 1238932.739 1952217.322 2789910.421 791057.0681 1479225.932 2546738.851 1249902.418 737134.9134 581415.7694 1330545.117 543313.2612 1540728.442 2116296.876 1609986.169 9120621.561 9635585.448 0 0 0 0 0 0 940403.4622 978595.0931 1986490.592 165603.0607 497077.3938 532411.0089 1106706.402 1793706.932 279682.0675 691938.0143 4307917.886 686504.3428 642024.9369 261059.6614 194400.2555 1110267.508 1464645.3 1743013.501 859071.8789 5502078.887 1157279.724 1114672.181 4783817.186 3437930.601 1743965.939 264767.5663 1231498.227 3227473.461 1522466.561 1511250.132 2352686.76 5670170.106 720326.4195 3825808.777 3400036.783 2955001.103 1578495.329 5595433.241 1025856.657 4201421.858 11585588.32 11339893.79 0 0 0 0 0 0 123699.481 18320.49466 3831593.651 0 1397718.553 0 662042.6498 1093661.7 916749.623 9790129.032 6502537.683 0 5927582.696 1471720.677 590005.0043 315969.4453 1396457.948 3018011.191 874983.2019 1391114.463 7949.720157 0 369823.7983 857010.706 7861863.629 3662613.057 594471.9092 1654649.848 5600781.204 5322844.343 3709986.458 1068725.612 4657506.146 567781.6179 3445133.595 1123975.188 1003365.626 644492.7906 1426016.429 1708202.094 8097939.106 7677858.56 0 0 0 0 0 0 0 0 1772937.291 0 0 170412.7441 1978492.278 1827024.933 2204824.375 238927.2839 485390.3229 3359086.376 5282228.278 5691496.798 6142014.381 2219768.034 1108298.82 4015121.783 915168.8298 0 0 3336602.467 3096318.7 264738.6607 0 4729410.398 2675177.357 11131326.54 4370669.466 405103.9521 4103821.039 3929732.508 1220037.219 2586288.797 1575032.727 803420.3761 5778641.837 6487078.2 6542531.192 0 0 0 0 C16224;C17254 Medicarpin 3-O-glucoside-6-malonate;8-Methylthiooctyl glucosinolate M+ACN+H;M+2ACN+H Multiple NA;NA 560.1815 261.8 4;4 560.3097_46.7 31374985.44 43421434.41 36550361.4 52481868.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 63678776.63 0 0 0 0 0 28515405.36 0 0 0 0 0 0 0 0 0 0 74137690.85 58768716.23 62912643.8 50719010.15 47782644.47 66077916.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 70458420.69 64786942.5 57508512.37 66909756.09 52305795.61 65563580.38 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 52384056.99 48786490.77 59353969.01 53743286.9 54518946.45 49132308.92 0 0 0 0 0 0 0 0 18011991.47 29333912.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 61957959.57 74512514.32 76566144.61 46596958.7 C15694;C19953 Epothilone C;Cytochalasin A;(7S13E16R21E)-7-Hydroxy-16-methyl-10-phenyl-24-oxa14cytochalasa-6(12)1321-triene-12023-trione M+2ACN+H;M+2ACN+H Multiple NA;NA 560.3097 46.7 4;4 560.3828_29.5 0 0 0 0 0 0 0 0 0 924425.6749 0 0 0 0 2525776.108 0 0 0 0 0 0 0 987995.9194 0 0 0 0 0 0 17697153.95 0 0 1481342.256 0 0 16830470.05 0 0 741107.6142 0 1352344.502 0 0 0 0 0 0 0 0 0 0 0 0 0 3019970.049 0 0 0 0 0 2450205.209 0 0 0 0 0 5081252.774 0 0 1496458.058 10122366.35 7672341.762 0 0 4701170.027 0 0 0 0 0 0 0 6607002.595 0 2178685.297 0 0 0 2387397.785 746757.4362 0 0 0 0 0 0 0 0 0 0 0 0 3767900.674 0 0 1464002.509 0 0 6170401.844 0 0 0 2632104.181 7481472.253 0 0 0 4982909.845 3319347.054 0 0 0 0 1420013.303 0 0 0 0 0 0 0 0 8469178.031 5235942.282 0 0 0 1573901.864 0 3144819.439 0 0 0 0 20486007.32 0 0 0 0 0 2764073.709 0 0 1077034.789 3081787.137 0 15357841.86 22385637.91 4930771.448 1806649.801 4293981.366 0 0 0 1129445.158 2581675.446 0 0 0 3522798.215 0 0 0 0 0 2146422.81 0 0 1303523.358 0 0 2671161.574 0 0 1986909.06 0 0 0 0 0 0 - - - - - 560.3828 29.5 4 560.3938_29.2 0 0 0 0 0 0 1145699.851 2370902.947 2508682.621 0 4119961.425 2967867.495 2848718.216 1948062.36 0 1711605.175 1363887.937 1459293.506 2359229.952 1872033.119 1811063.864 2426725.763 0 6221752.03 0 0 2643690.982 5230419.756 1672944.701 0 2849584.856 3226675.779 1142950.698 2623131.748 2201576.268 0 2216592.05 1695014.071 0 2140874.007 0 3101867.291 1208207.297 2125131.978 0 0 0 0 13643386.25 0 0 0 0 0 0 702222.979 0 3402564.313 2007851.619 1732749.713 0 2704827.667 0 2048683.996 2860716.279 3284043.734 0 0 3955079.231 0 0 0 0 0 0 4639139.774 5543465.896 2039646.304 0 927565.8966 1180080.773 1424263.271 0 1853658.539 0 1601481.02 2197820.309 3810544.047 0 0 1723092.075 3380587.202 0 0 0 0 0 0 0 0 0 0 0 1145256.328 763274.0901 0 3810635.938 7634150.404 0 1512213.563 854636.9513 1146335.75 0 0 5259490.92 2866644.182 4138374.774 0 0 3572303.751 0 0 1244604.235 0 2276885.551 310634.0642 3205617.223 2919604.167 3238796.349 998045.3407 1343681.436 2627998.176 0 0 1717801.16 2271168.72 1074852.227 0 6943118.514 0 0 0 0 0 0 0 0 0 0 0 0 764095.1203 391835.2075 0 0 322044.4757 0 0 0 0 0 0 0 0 0 0 3921015.858 0 0 0 0 2666069.467 3676197.731 2181895.911 8469452.946 0 0 6884327.017 0 2063909.81 2071484.039 0 4714131.064 1502814.68 0 0 0 0 0 0 0 - - - - - 560.3938 29.2 4 560.4014_31.6 0 0 8987279.869 0 5012433.817 5092906.017 11437097.88 18661708.62 19304811.12 12654683.61 18788583.77 24045612.97 22307471.98 16185029.22 12134802.89 13929128.28 14479999.4 14044554.58 15859771.45 16585372.03 18560187.93 18801291.35 5918007.676 26215910.17 5155087.993 5180922.914 22424231.39 28179876.53 13008037.86 53953530.9 16703663.46 20450432.28 7805631.113 17814065.21 13952991.47 50157950.25 17903853.79 13022468.96 13492979.01 26353603.23 19525627.21 15856640.72 13341935.48 16907562.62 5127740.998 5152677.395 0 0 0 0 0 0 0 0 22509364.6 12642969.44 1261539.56 21254891.47 17266424.6 9713325.478 20145801.4 17288689.78 18977928.8 12238537.62 16474387.49 16847687.64 19154885.17 12961470.21 25692197.71 12566299.34 28372590.87 27022727.81 0 0 21505291.46 33924129.15 24655988.2 17886417.08 27594227.96 13150530.64 21954717.45 25044175.8 26833318.67 23595968.9 26975399.6 23601435.01 18020723.41 19522369.06 23249576.44 16927332.34 19100143.11 22979018.45 0 0 0 0 0 0 0 0 0 0 17421452.99 19942816.57 12722522.54 12276483.57 27972592.17 35319989.67 43891950.67 25921590.41 18580915.15 13415477.82 19644098.27 25989184.3 30482934.21 20596056.58 21403337.52 32284550.52 17833984.98 20769919.53 0 0 17400757.79 18686562.4 18600437.64 16632552.16 15300237.79 21423331.4 21795214.23 16571178.77 16010000.99 20422877.8 29959377.98 30738798.12 17894370.38 15210042.01 9495376.71 20220318.47 19147628.28 25176496.66 0 0 0 0 0 0 3743113.242 0 0 0 23689508.21 17091877.39 11636740.72 13825436.63 16489433.92 10145583.47 21532070.27 36737771.58 31698588.67 17011563.19 25544050.02 22703528.55 0 11127186.96 28325520.9 24761724.8 30152540.18 0 0 24146590.53 17300169.01 20977980.88 18733894.92 27347343.28 27034768.63 25453409.03 24023081.72 36260149.42 27552081.19 12551645.11 19749391.42 23092022.12 20429659.75 14074026.5 11434793.26 276722.2895 81737.94241 0 0 0 0 - - - - - 560.4014 31.6 4 560.4863_51.3 3325830.976 36640749.08 21823610.17 21994303.27 1835688.272 1809768.645 1656378.651 2137637.022 1506822.126 2325154.602 2540050.05 1796119.985 2348210.825 1484289.231 1870930.257 2847427.163 2027295.165 1607142.767 2109258.127 1271503.391 1648943.811 2572873.972 1006590.56 1156829.762 1431213.593 3353918.409 1880421.161 1613578.675 2000190.834 1849639.8 1540956.463 1741838.225 1329555.765 1819462.548 2024946.708 1573276.263 195826.3169 1999993.888 1554812.778 1908728.122 2102392.243 2095229.31 2608066.605 2071837.627 1535164.472 1318730.003 18668844.75 18648500.38 33501350.36 34921279.37 23037940.12 23445589.68 1195783.521 986109.3729 2274328.65 2412890.841 2588573.963 6564451.354 2317622.844 1638222.055 7782347.099 1833600.248 2268073.169 1780896.22 1901171.645 1331164.314 1236576.561 2040350.037 1719022.738 940948.8337 1131254.185 2321976.279 534549.8499 1015593.995 1695925.577 1542586.241 2242560.535 670224.4631 838150.9788 986425.6953 1233153.269 1784823.205 832379.2851 5027994.29 1381874.558 2745482.42 1566800.698 1859160.482 847783.4501 1388818.073 5160682.232 2127059.588 937035.2636 1176029.599 18829185.84 19397833.11 29500755 28193103.81 21395438.34 20208237.75 629630.871 566615.0061 2775011.966 198088.0693 1113894.577 3158280.826 0 268556.3255 0 0 4935194.846 557537.3147 1533147.821 5473048.337 4072214.001 1934554.237 1408029.209 5108988.609 3729136.82 1309401.776 364895.5731 346419.752 1588365.987 2231414.795 2629466.512 9053382.303 926123.8935 2919756.765 1530593.778 1536137.185 791697.8246 1075590.315 3171586.498 408568.4968 277951.5942 0 835911.2678 752193.2399 644580.5503 1627129.558 503045.857 808521.7159 20093764.25 19501847.36 31835206.45 30633427.06 23929832.87 24284911.04 833281.8318 1015130.539 2125964.328 1226567.887 2431220.702 1574365.834 1095797.992 1347389.116 1259276.848 1025744.013 1576168.277 1617096.849 5023964.555 2625910.006 1157403.386 1060411.982 2432738.786 1349855.782 1366760.39 692279.501 643274.9657 4023991.394 2127476.345 1088087.019 737762.9118 1577677.945 1659492.035 504081.7321 2388262.669 1305732.521 0 1302638.817 1819661.714 2040383.7 2046530.011 3487718.168 2184319.257 1219693.944 1492191.256 19007106.93 18822684.7 26917617.47 4663626.222 - - - - - 560.4863 51.3 4 560.5907_56.2 0 0 4805083.841 5139721.51 0 0 2502963.402 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3247909.148 0 0 0 0 0 0 0 4330418.754 11529808.21 9400031.476 9406087.71 8833083.958 0 0 0 0 0 0 0 4267486.333 0 0 0 0 5210131.557 4411984.689 0 0 0 0 4376341.251 0 2992241.073 4963424.999 0 0 0 0 4619890.003 0 3429898.815 0 4284227.63 0 2643859.607 0 2806375.336 3013917.62 0 0 0 0 0 0 0 6565084.815 0 0 5102711.758 4617687.305 0 6368047.7 0 2410661.936 0 0 0 0 0 0 0 0 0 0 0 2632942.194 0 3272606.266 0 0 0 3512136.167 3157354.88 0 0 0 0 0 3990865.459 0 0 0 3192213.767 0 1216349.715 1780052.843 0 0 0 0 0 0 0 0 15194745.44 8847601.347 8702703.389 0 6667743.076 5354409.058 2230912.83 0 0 1373410.595 0 0 0 0 0 0 0 0 0 0 0 0 675480.6803 0 1746160.134 2024896.995 0 0 0 0 0 0 0 0 3674765.894 5704503.808 0 0 0 0 0 2082313.802 0 0 7998381.148 8757683.029 0 0 - - - - - 560.5907 56.2 4 560.6346_55.8 17756713.95 9995285.897 7867201.507 12477610.08 24672833.54 18894909.25 20700340.2 19841956.9 22289443.94 27224910.89 25928179.01 25501208.07 20494013.61 25675696.03 26093092.61 30359821.48 25170417.38 27002913.51 23607603.47 22496483.17 21289635.73 25800824.21 15256400.75 26768950.7 27014003.3 28365887.96 26042536.14 23816591.33 28776207.3 31335639.6 26030514.37 26403240.81 24324309.3 25293119.82 27715775.54 21351439.79 27545858.16 25829865.46 24884220.55 24078447.83 23934711.04 29045031.23 30419276.96 28336531.42 28994607.11 24123885.22 13531485.92 15329080.47 7500817.269 12896047.62 10351373.93 17867322.38 18331413.5 16533211.41 25958388.72 26965880.57 26698197.63 23628449.11 23750763.37 21631999.98 30348115.16 32494921.37 35308972.48 36354968.07 26971790.89 23515745.88 26361008.31 26778659.88 29665923.36 27030390.47 29110724.33 22953491.35 13450537.13 18395608.85 23670283.73 26228984.59 24202209.42 17729357.6 23342152.41 25086493.36 20739067.3 26428659.06 29346059.16 26602165.28 25228927.37 20683349.6 22512871.06 27735196.39 28220040.7 23542972.99 23441967.75 25935006.7 22398835.42 22099891.17 13144474.04 11935999.51 12006030.05 10030541.28 14852087.82 16766647.09 15027696.86 15581595.04 27480011.05 30246776.62 23300220.86 32430857.25 31822977.26 26658797.76 26965809.77 18371831.67 23229997.76 21036637.52 26685184.63 24426237.53 20256494.32 26992770.38 21039254.39 23604750.63 23995340.54 25918306.73 15116473.64 18679520.37 28373028.88 23236615.76 20134665.54 23724078.55 28619408.23 26877864.89 26699925.26 23993081.22 29348576.12 24756752.67 28732733.47 28423458.17 29544820.38 23792989.46 22137389.05 26089854.45 25616362.95 27541173.11 19821010.98 20263358.6 10678230.64 15023777.29 6724792.768 8023659.265 14317453.37 10484116.36 12612525.82 14415301.87 24461986.71 19185868.42 18970907.52 19741019.65 22552733.57 23626728.92 24334994.22 25007841.2 24599598.89 21580754.62 30892379.57 27769835.08 22708674.35 22827927.06 24201022.39 26455609.95 28372176.15 14423918.54 13812752.84 25878608.08 25011304.45 29603061.33 20179602.4 27687668.16 29034406.03 32291599.46 26279132.93 31011489.04 28740440.11 25379916.64 25356000.85 25562846.59 37421505.64 25408914.42 24434076.76 28884889.9 24458593.39 13472952.04 18623052.56 13961601.55 23372573.93 C18203 22445-Pentabromodiphenyl ether;PBDE 99;BDE 99 M+H Unique InChIKey=WHPVYXDFIXRKLN-UHFFFAOYSA-N 560.6346 55.8 3 560.7381_59.4 0 6308222.98 654085.9876 797843.5824 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 668396.732 1263105.707 4482721.245 5875417.609 1760720.298 3000119.476 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1564175.929 2015115.604 0 3748931.632 494928.3057 2422988.783 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 701847.6327 650630.8404 3749006.746 1663651.025 2135857.128 1697751.152 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1291861.046 1809988.331 3184415.247 0 - - - - - 560.7381 59.4 4 560.8163_58.3 7111709.326 1322543.011 631652.5082 1096507.864 19448241.6 19033545.5 10421039 11388607.13 12133307.16 12537868.42 12370354.61 9024247.524 11458244.03 13353241.75 12638086.39 14566989.39 13732708.84 12914234.47 13141016.56 10583258.44 12137302 17968491.65 10679031.05 13149725.64 19874817.77 19386095.11 10697775.07 10085934.19 15702028.02 5923173.021 15408184.15 13902127.71 14598655.62 17406921.14 15241155.09 9716670.078 12976029.44 14703965.4 11654937.05 14281671.71 15297674.78 19183536.38 15146312.01 15557319.08 19364155.28 17802471.75 641454.611 691167.5678 543181.9751 0 3558023.58 2714940.055 11259200.39 11265103.64 25653951.5 9538469.247 10885642.19 12528003.68 13669562.99 9716578.269 11279391.37 14386528.69 18118379.13 17107883.51 12944363.8 11372036.49 11256025.42 9092847.453 8768389.316 10788158.73 14373946.24 16836998.13 9619553.344 9685814.49 12477283.73 13764005.88 17803775.16 12377462.13 13813035.19 14755540.67 12969542.93 13830240.94 14332802.17 16689370.65 17267197.32 15008101.23 13183642.25 16440897.38 13471020.28 17045989.52 15039888.41 14431955.73 14955453.45 15904906.14 2141692.416 2662142.46 0 230578.9702 1839445.598 2297580.374 9388923.301 8168852.161 9514542.982 15660789.47 15146089.95 15875565.5 17033392.47 18964422.62 15986353.75 1578955.429 22520806.42 9653612.178 18238877.07 11592810.13 13063439.63 14123389.38 14497449.76 12991850.46 12679651.81 13311348.6 8147763.008 7847324.154 13717019.6 16047202.86 13722833.04 13626859.87 12532962.17 16248791.68 17459704.78 12820800.99 14877209.12 13614180.93 15562966.64 15310846.16 16861875.61 13883308.78 12188275.33 15032114.91 14970653.04 17954327.77 13870667.16 12648726.46 1762126.169 1960638.739 253401.0275 2718773.185 2571601.114 2817180.245 9406998.631 10087657.9 16851849.92 13424239.47 10772032.73 12165300.81 13420120.38 16235348.83 16102357.46 12328757.39 11872258.85 12369533.57 19299413.98 16454311.19 6851502.952 10120967.1 10961946.1 14356414.91 13745888.57 9608162.36 9473345.758 17654955.12 14406423.1 12783656.64 10223298.32 11608544.43 19374082.93 20590133.4 15711473.46 11926631.24 25097137.12 14117821.67 12601083.44 15020196.68 18758675.4 12622083.39 15775976.8 13235807.7 12744133.98 2843334.768 2871218.431 2226202.965 5892696.457 - - - - - 560.8163 58.3 4 560.8463_72.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 587559.7937 0 0 0 0 0 0 0 0 0 0 0 0 673471.5203 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2032665.419 0 0 0 0 0 3274937.96 0 0 0 0 0 0 0 658393.0828 0 0 0 0 0 0 0 0 0 0 0 204016.8311 11763979.83 0 0 0 1279408.816 0 0 0 0 0 0 0 0 0 0 0 0 1416018.186 257795.8053 0 0 0 611529.9523 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10127909.6 9096647.437 0 0 744039.2093 0 0 0 0 0 0 0 0 791944.3954 0 0 0 0 0 0 0 0 1179366.479 0 0 0 851555.3774 0 419075.871 0 0 0 0 0 3519425.35 - - - - - 560.8463 72.7 4 560.8715_14.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 720443.1446 737228.0047 0 0 818872.8793 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 808507.2153 864153.65 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3058593.938 809436.6147 760032.053 931912.8022 886045.7791 819093.6455 974824.3875 871844.3866 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 796531.6069 1087315.572 0 1071428.447 0 0 0 0 0 0 0 0 0 0 0 781277.7516 0 0 0 0 0 0 924530.7989 834345.9189 847596.6149 318681.0637 290734.4438 285377.0114 317579.6617 345819.7054 0 324570.4306 0 363108.962 302576.5954 0 0 0 0 0 0 0 348629.3251 687523.5309 536667.8795 0 311968.9272 0 346321.1327 0 0 325000.4895 0 0 0 0 308111.7091 305589.5965 0 0 0 0 0 0 0 321837.7259 307912.5803 322551.0395 308331.3608 302700.658 1876373.753 - - - - - 560.8715 14.2 4 560.8818_27.7 0 0 0 0 0 0 0 0 0 0 1004541.672 2867316.288 804859.8939 0 0 0 0 0 0 1117939.474 0 0 0 2064865.857 0 0 0 2665877.537 0 9724537.521 1957573.962 0 0 0 0 0 393704.5138 0 0 817668.1887 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1750693.303 1921751.182 0 0 514667.8458 0 0 0 0 0 0 0 0 3999706.058 2917307.024 0 0 5128447.066 3480654.729 0 0 0 0 0 0 0 0 0 0 0 1288144.175 0 1110347.71 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5270871.869 7572153.433 0 0 0 0 0 0 0 3935715.502 5201653.385 1581313.397 0 0 0 0 0 0 0 0 0 0 0 0 0 1020361.081 1711113.391 0 595312.8965 0 0 0 3568311.044 0 0 0 0 0 0 0 0 0 0 1277059.115 0 0 786147.6796 743101.4197 0 9333887.998 7998102.916 3009214.589 0 2289168.925 0 0 0 714674.7885 0 1240542.578 0 0 2789197.822 350513.8938 2404440.731 0 496412.7421 2610030.393 1190539.688 1401230.235 3374381.305 0 764217.2302 131678.2998 1991761.194 0 0 0 0 0 0 0 0 0 - - - - - 560.8818 27.7 4 560.9612_66 4282544.306 1108030.762 3334777.276 1298127.902 6735121.46 8728600.738 7190160.915 5637198.966 4986897.765 6923027.825 6092491.857 0 5086682.117 7343149.669 4422524.922 7889565.188 5096542.475 6831789.711 2758171.288 6235895.864 4178569.633 8432663.009 6092094.712 7135729.945 10934740.38 11080320.76 10490569.55 6329719.017 7764086.825 7255590.685 8370911.217 6161602.198 3917219.761 6277738.592 7078885.58 6333039.018 8673855.854 6165554.635 5237550.943 6016820.713 8898188.634 10653610.75 7378229.421 8008965.137 8143579.262 11123388.62 2730423.877 3252584.207 1145125.9 4113816.409 9553774.474 10754668.19 10610560.92 11466244.29 5057092.255 4120542.751 6169350.124 6850712.083 5968200.656 3308558.275 7265869.291 8166495.341 8171993.923 6023240.872 6509395.748 5581792.176 3432507.706 6039096.393 5484504.164 5269539.812 4624751.551 6041268.453 8061539.552 8332792.209 5381087.657 6430578.55 7905485.667 5422223.368 4919855.063 4248882.686 3874342.368 5196880.601 6359151.394 5176448.464 5830839.772 4938126.594 5720833.214 4815956.385 6406421.327 8906825.892 8134193.323 7098255.329 12106041.05 11653995.47 8385026.441 7842915.683 2968218.881 4389293.668 5278579.741 5671905.757 8036525.711 7284782.013 4793173.576 5408596.832 5808322.109 6439199.714 5656033.588 5260895.071 6920013.291 29649163.9 5137308.239 6047843.843 6580038.293 5243168.538 5637303.172 6049880.224 6506268.618 6266125.054 6580929.839 6496637.801 6031892.984 6845253.51 6678090.344 6221696.651 4620240.398 6521339.854 5807892.365 7511063.559 6803839.672 5571212.186 7661924.547 5441213.906 5889904.271 6141700.196 5824535.265 6775669.068 6301467.371 7064135.356 7288722.568 8689716.873 7904986.765 8085953.661 4176566.007 4609245.105 3713281.576 2503272.382 303705.3122 2111879.8 7206755.573 6990191.069 7192381.828 6657364.904 7158214.793 6248466.001 6986064.53 9090882.522 5327467.517 7521231.362 5564394.343 5240828.391 5707044.863 7929799.847 11345638.82 11966503.1 6352674.975 8464959.708 7588088.045 6803470.67 5586131.015 8314345.078 5085656.478 6282117.461 4872431.399 6365331.556 9017361.709 9500177.307 8804879.586 6325094.599 8581269.015 9028744.265 8155297.246 6865617.45 8269010.471 7591394.932 7468872.767 7968756.582 7991500.002 1213308.263 1099755.018 912364.4873 3162319.461 - - - - - 560.9612 66 4 560.9613_191.8 0 0 426866.4378 248005.7429 1112572.913 1499910.441 0 18732.30768 219717.1121 574466.4663 648054.2235 0 123077.563 556822.3676 61628.76737 491537.2144 125429.9784 6467.280924 113666.372 88421.22094 344532.7729 981608.6798 634526.3602 157403.1205 1467636.665 1746711.96 44435.29163 473335.3266 510369.2097 187630.3584 214962.467 287287.1692 256685.45 249546.4909 447755.4583 382621.4959 387251.6052 348870.9878 123272.4506 589163.4365 266778.966 451143.924 860628.7211 568874.3726 1580697.022 1870600.594 46662.84351 10451.11508 9158.56474 0 519052.1265 509475.3346 318242.3656 234854.4926 192778.1901 0 0 0 212767.5266 296097.8958 0 127527.3891 806082.3391 321120.9932 345114.7492 0 0 500334.747 113519.5956 133965.7553 179615.5423 326097.7084 309169.1331 252109.763 478079.6225 561606.3293 222159.2066 149107.8175 210641.4889 276000.6536 0 320905.182 535035.898 468999.517 430904.9532 147790.0406 236691.4075 244066.1009 446031.4366 1055503.219 374841.7051 427270.0702 2107808.957 2514774.73 810502.5731 652207.1518 0 0 0 0 199642.9518 189191.8027 352455.4482 0 114525.0444 350683.576 0 93928.80683 1214576.735 0 340022.2835 299619.8272 927895.2523 666308.0052 215837.6557 312882.9079 472328.1743 810549.4388 906011.9207 718139.3648 95041.00912 207386.0113 1002730.344 426247.7477 559239.2688 549289.5672 372359.7702 881008.9572 538802.62 548881.8508 1345141.633 194559.8867 653022.2432 185218.4805 853102.7905 609601.2644 474658.8803 533527.4472 1349052.103 1116910.617 1653023.822 1066254.857 0 0 0 0 0 0 0 0 767295.5195 0 108203.7446 0 1005629.572 1130483.274 323030.0227 318666.6139 270048.1889 482029.7351 674449.184 776811.4726 128035.9358 401370.6863 36039.86717 756718.7994 823362.19 0 47510.68429 644941.0981 862176.4977 882051.5579 210258.453 534347.5803 702608.9154 1147016.091 872634.9917 759125.9986 398026.9056 1686181.406 755471.9464 1032018.41 406489.5889 990946.4643 776815.7018 1139002.86 1402714.004 0 0 0 0 - - - - - 560.9613 191.8 4 560.9845_63.2 3035063.016 0 0 0 0 2719654.927 2979608.484 3381302.7 5237355.019 9914316.319 7697642.042 9268291.848 3841460.3 4406718.527 2500539.997 5700551.901 2398455.98 0 7775762.554 5576624.892 8683654.863 6004696.654 1642538.448 2905503.248 4065904.158 3081154.552 0 10812141.95 3670396.29 2986454.87 4380578.615 3685464.912 4467450.581 5109102.356 5015641.277 5181809.676 8403297.331 2780948.694 3745374.706 2832000.341 0 0 5157278.882 6363310.61 4316856.987 4391246.655 0 2458492.35 0 0 0 0 0 0 4197110.415 5041276.258 6374588.81 4016226.952 3006544.178 13033170.53 2948075.027 3339479.356 0 0 3408335.141 2789282.542 5991646.265 5372460.814 10246781.15 6578937.899 3122999.086 3877646.905 583095.3843 671772.8283 6226511.295 7752286.393 0 6574565.518 5218576.107 4905853.555 4821721.201 4426378.161 7553432.103 6492167.464 3688522.385 7054978.095 4980229.949 2557152.764 4838092.859 4691123.338 3570748.627 3064186.604 2950993.427 3168176.489 0 0 0 0 0 0 527822.0771 596375.8807 10094567.65 6254410.6 2559586.937 2102904.898 5602418.594 2132935.414 5062823.594 0 0 6966003.725 4522806.313 7213015.847 4821505.538 3434341.569 2982654.019 5163199.838 6422139.165 6538116.454 628492.0558 1752323.473 6354920.342 3016602.524 3537231.695 7217910.114 3812335.443 4675947.744 8949010.12 4718048.145 5999022.171 4626767.988 6743468.878 3412368.668 7372170.83 7404031.695 7564803.706 3734473.223 7615580.091 1349733.68 3317160.421 3347201.237 0 0 0 0 494351.8433 0 0 1426967.114 6213473.618 3018287.576 3167828.534 3655332.84 4618557.237 4199007.806 3401580.165 4345601.204 5030994.619 7298529.575 5232699.719 7745214.208 7742298.402 0 2940597.874 4490319.266 4007531.54 1318381.69 1200660.556 4702715.252 7248119.981 5904889.205 2341716.142 8719117.031 7282090.283 7265917.892 5755020.65 4264556.156 0 7383104.019 8891516.154 5431965.335 2641891.587 8947589.742 4916218.232 3922699.843 3721688.924 771212.7004 837684.549 0 4451900.491 - - - - - 560.9845 63.2 4 561.1847_261.4 0 0 0 0 1440570.591 1694866.202 0 0 85545.67246 272100.6358 389739.707 346123.399 147828.8782 109320.0362 97737.5217 266064.3954 84501.49528 0 125213.8961 30113.16925 139944.6068 305951.5275 87184.9077 84794.16629 1508837.69 1882879.564 0 226232.1888 98011.75205 298072.2133 126382.9938 264916.1178 342092.6293 85159.41019 149788.148 344641.4051 73710.34252 94237.56511 38255.60976 169474.0406 51056.69454 113329.3911 300628.524 173890.6761 1028386.508 1612026.626 0 0 0 0 0 0 0 0 163759.2704 0 0 0 0 0 0 0 489579.907 0 0 0 0 0 0 91563.53857 0 615523.93 124752.1908 32594.04173 515646.4083 364320.7956 270636.3764 0 0 285980.4565 0 0 220597.3036 866339.1028 0 182726.2074 207267.4351 89004.91862 128082.748 515419.2116 60532.25835 443237.0983 2036652.466 1628618.517 0 0 0 0 0 0 0 0 453770.1221 0 0 0 0 0 182160.8265 1535980.407 849545.7331 0 953673.1856 0 57576.79269 0 208400.9032 301031.7378 101874.9593 0 0 0 57117.75436 0 1802303.983 507524.0908 87796.4928 0 1097279.225 798942.4072 865069.7506 97143.1845 597707.3665 65336.54178 471292.99 86122.39101 115446.6113 63904.54881 0 296195.372 1339020.04 1168089.276 0 0 0 0 0 0 0 0 192280.5126 0 0 0 177700.2499 116165.4654 269032.542 0 0 459438.9096 718452.005 848048.7678 868078.831 0 150137.6562 728964.2286 0 0 0 434706.7073 505994.5248 0 0 713246.0448 425492.0827 1847723.414 665939.3093 0 721807.2582 691694.7182 148863.9801 323842.9851 106875.3253 0 1052084.825 1197807.325 1344774.39 0 0 0 0 - - - - - 561.1847 261.4 4 561.3087_46.6 3964472.318 1487403.07 1807852.575 2265796.944 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3106812.788 0 0 0 0 0 801339.9101 0 0 0 0 0 0 0 0 0 0 1338514.344 658213.0674 2524329.283 1187202.884 1530373.841 4181071.957 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2233753.133 1641695.083 1816477.358 1863377.491 2356659.467 2274044.719 0 0 0 0 207682.4545 171587.0021 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 454237.5542 0 0 0 71954.09763 0 0 0 0 0 0 0 0 0 0 0 4013625.105 5143318.26 0 1698590.323 0 0 0 0 0 0 0 0 0 0 4066896.471 3941859.288 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3083112.011 2657685.751 1880555.072 1956808.134 C16771 Oscillatoxin A M+H-H2O Unique NA 561.3087 46.6 4 561.3149_39.6 12216797.84 18948280.61 14043656.65 11916985.85 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12782411.06 0 0 0 0 0 0 0 0 0 0 23283381.11 20915136.9 25284172.58 17179649.85 20565017 19666806.36 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 492163.891 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26823863.14 26489494.21 17823639.7 25223991.56 27667387.63 22182487.62 1544892.485 0 2500911.99 0 3258508.889 3515448.06 2805858.465 0 0 0 0 2710515.458 0 4491517.01 0 0 2459032.861 0 0 0 0 0 0 0 0 0 3770773.466 0 0 0 2897701.949 0 0 0 0 2590710.016 2347666.626 0 0 0 0 1966035.442 28788295 27218586.08 31670243.24 27508507.84 28919570.68 26430096.19 1125572.525 887677.2223 0 0 0 1524837.115 0 0 3510050.991 11679796.64 0 0 0 0 914016.8888 1552004.403 854551.286 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3568944.793 1348722.871 879140.1286 877494.7253 25060814.74 27014889.36 23643957.98 15283230 - - - - - 561.3149 39.6 4 561.3591_76.1 0 0 0 0 0 0 1657551.911 1329163.864 0 1831863.263 0 1519732.236 0 637133.1386 1319606.411 0 844020.1164 1392664.601 1286852.371 1924648.116 842454.4238 70715.21033 739223.5011 167569.2412 0 0 0 1852078.138 156954.5563 36656741.62 911740.6379 2157512.491 681833.6209 930017.9693 0 31182675.25 1076233.262 677069.3579 1786253.729 0 0 327049.2972 127221.7932 141206.0905 0 0 0 0 0 0 0 0 0 0 3752098.836 2940564.493 0 0 0 13118935.35 2488347.928 0 0 1797919.601 0 0 2714794.92 3719771.214 5948339.255 8863424.043 312814.2261 0 0 0 4663481.462 6987194.254 0 9701216.46 4340309.304 3079354.675 0 0 12117200.2 2179033.557 0 7277579.262 6144352.61 0 2273282.995 13079494.82 1085591.04 0 0 0 0 0 0 0 0 0 0 0 0 3158134.423 5228407.617 0 4419653.618 13474599.44 0 0 0 2215894.064 0 0 4523871.202 0 8650929.61 6502759.978 4806373.322 0 0 0 0 0 0 0 0 0 0 3965378.552 0 0 0 9566596.45 0 0 2853937.238 0 29454210.42 0 0 0 0 0 0 0 0 0 0 0 0 553906.7166 0 0 0 0 0 0 0 1622871.274 0 0 21053294.17 14880267.13 29518089.31 0 0 0 0 0 0 0 1075659.103 0 0 0 0 415083.6825 0 0 0 0 0 1046043.216 0 0 0 0 0 0 0 C06940 Deferoxamine M+H Unique InChIKey=UBQYURCVBFRUQT-UHFFFAOYSA-N 561.3591 76.1 3 561.405_28.5 0 0 0 0 0 0 1034467.763 1745404.332 1347131.809 0 2421104.034 1734337.589 2020008.071 1103885.499 1347022.643 1244606.882 971449.2876 1977198.405 1383680.844 1426788.857 2059293.089 1378891.478 0 5051022.175 267168.3023 0 1696424.594 3294424.074 2524298.847 4752601.553 1932946.316 4953134.959 0 1842613.911 2294979.006 8340806.858 1780916.597 1171113.704 1740598.84 2401928.584 3149785.106 1444256.411 1770307.607 1339379.444 502478.8046 1094407.095 0 0 0 0 0 0 125407.2391 0 3046248.245 1103644.767 0 1993857.778 1948310.654 1214948.398 1835121.264 1489497.858 3441712.9 953196.2484 1322488.088 3843015.072 2377566.543 1514444.381 3601428.088 4235040.468 4125031.771 2418359.261 766176.2837 269748.9366 2223405.46 2889563.832 2332361.366 3333177.268 3499168.778 5524511.13 1708197.999 1887655.132 4446576.575 3203628.343 2953371.411 837763.9913 1481452.005 1732467.367 1698539.27 1309967.872 1787214.203 1881319.434 401167.62 207401.3683 0 0 0 0 0 0 1093215.459 379124.223 1727295.904 1776471.135 1053569.961 1021349.987 2075204.731 5410765.616 6437136.572 2005180.053 1430134.075 1526980.416 1872438.072 2531728.511 3043403.79 2129424.142 2807601.346 2954198.381 2520240.772 1820744.336 0 211358.2132 1596279.687 2212916.699 2589861.441 935680.5856 1478310.196 3629561.866 3322420.471 3564592.28 1631132.574 2768293.146 2599860.024 5206785.373 2794219.195 1347546.017 1363045.004 1847058.183 3478473.045 2235967.618 288120.7275 494378.5044 0 0 0 0 0 0 130944.8784 0 2530153.873 1500145.261 1144663.804 1192117.485 1744018.875 759683.0442 2182828.976 5123005.444 3310291.963 1027553.854 3670909.846 1987084.293 2621083.861 1294821.785 5552642.922 3430728.746 2989503.303 0 0 3324594.317 1268951.233 2595571.178 3110798.017 2337211.254 3243565.285 3816684.442 1843717.069 5603043.091 2701764.748 1844941.956 1625467.563 2300549.775 3571337.584 1198203.661 2118976.413 0 0 0 0 0 0 C16280 Okenone M+H-H2O Unique NA 561.405 28.5 4 561.4889_25.3 6919014.072 6627109.358 4592989.217 4743973.006 0 384108.7463 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 964282.7586 0 0 0 0 0 0 0 1273128.267 0 0 0 0 0 0 0 0 0 0 300164.1955 0 3859932.93 3771510.363 14654835.49 9109357.397 8046499.599 3986717.291 0 0 0 0 0 0 0 0 0 0 1423660.126 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3414726.636 3638149.924 7314407.565 5373177.398 4693811.767 4396881.045 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6121402.424 5493178.664 7969579.585 5122004.999 3188769.785 3767184.131 0 0 0 0 790115.5375 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3211240.57 2835763.999 7765269.331 12588525.04 - - - - - 561.4889 25.3 4 561.7206_24.6 0 0 0 0 0 0 713828.7522 184294.3813 682248.6894 0 0 412920.6701 654004.137 689740.7999 511193.5035 0 1200519.983 1838264.132 265385.7819 595632.04 364970.6315 186133.1969 0 661964.2553 0 0 2196056.916 814586.6107 0 0 1132791.716 342781.9471 0 0 1188657.696 2883818.609 172190.2849 0 175086.8512 461702.4272 508514.9976 371228.1182 0 304395.676 0 0 0 0 0 0 0 0 0 725133.5375 666618.3143 0 0 189426.3744 910471.1196 831676.5197 468652.2293 277843.4322 1128807.614 817814.348 0 59482.11077 1050631.523 1393678.105 559657.607 290341.2975 1067766.927 0 0 0 108127.7877 694841.1694 887434.5595 486223.2885 382891.2733 1273923.972 241364.9871 152701.8262 977196.2195 0 3046508.388 206638.2294 788166.8924 0 0 271943.8517 0 484750.6101 0 0 0 0 0 0 0 0 0 0 587875.4591 816388.3927 338298.59 248675.1528 551811.5627 978104.7685 446718.5174 0 0 269079.2692 359251.699 341397.3944 197547.0483 0 0 0 1534511.46 302961.8116 0 0 930074.5047 504453.4855 600370.2599 392381.1032 1164377.077 357909.8956 867967.6733 388828.5528 244851.1578 587842.3717 1864548.184 1170964.024 0 152501.3895 2274035.118 177089.9279 0 231593.7423 0 0 0 0 0 0 0 0 0 0 186293.3634 0 567659.6209 598308.9659 368873.1201 254521.343 0 0 1400851.265 0 95728.3781 1376729.732 0 0 0 403099.6715 765768.7898 0 0 0 155132.4713 1335979.294 1475983.772 362636.563 0 1875215.527 333606.8658 1128348.221 151051.7201 295958.6256 593077.8375 1171276.51 0 211499.8949 0 0 0 0 0 0 0 - - - - - 561.7206 24.6 4 561.8735_65.5 12433585.59 14481059.37 9021519.261 7698302.839 9330339.679 12476597.16 20276239.23 18137213.98 19240170.98 19807340.63 18281494.39 18252315.88 9921189.281 17855998.72 16202700.11 19297319.32 15614181.02 18273372.84 19220431.7 15419435.62 16686306.38 22033050.95 8594601.689 19077789.54 9546950.912 10188264.67 13314386.73 12014179.33 19262714.19 31753145.69 17875518.86 19337421.05 19207435.6 20162858.18 19662607.61 30992631.47 17535554.67 18993410.55 17969536.83 15848898.35 15737782.63 18956962.07 18901727.03 19423905.79 12499385.08 8288212.086 6118947.73 6300325.053 5199411.716 6878670.441 5480705.08 3587912.948 9105161.205 15229543.7 19108774.28 18379678.02 17246813.88 20016467.06 18400464.78 18882589.48 19505738.36 19504149.36 24197370.39 17458077.07 27096820.59 21216439.68 20108579.02 16421614.03 18638126.77 19020192.12 20646604.18 20343268.31 11352830.86 10174784.14 19771404.21 19782692.51 18404444.78 13597199.55 18236041.14 19907806.22 19635277.84 20481421.57 18400486.64 18789273.12 19436183.18 8301544.665 18644103.27 18927558.23 19451381.13 17861885.59 19250128.42 17944286.3 8416684.112 11965800.18 3186466.745 3265926.852 3749747.119 8114088.687 5225874.551 7580406.822 9768118.366 10219364.07 22213541.76 21789516.23 10274429.31 22250746.87 19951955.55 23017422.29 18501718.35 13101678.26 12829844.68 17449006.7 21602930.05 16758835.72 17459979.43 18077105.02 20306189.98 17990252.02 15496732.78 20154128.3 13526405.27 14719241.73 19173536.37 20818984.79 19740687.51 19112319.83 19012498.73 20234318.09 19040139.03 9099491.093 19516530.47 17268145.35 15002470.62 26431180.09 19441557.15 17698510 18919555.15 15879419.84 20104387.21 17889492.2 7329469.481 9487869.457 5778778.552 5138709.82 3700430.326 3873830.61 4150059.384 7087011.303 9501131.705 13209814.16 19335148.23 16779321.31 17980185.97 18739033.32 17319559.11 18016088.13 9282710.26 16198008.88 15647819.9 17885854.03 22081930.64 20538416.88 20353080.71 21450478.66 19322939.4 18734670.63 19234926.9 13797142.41 11342265.05 20065357.67 19167539.52 21073863.09 16659065.71 19396453.83 16623152.23 20506179.24 21930591.39 16467151.35 23949687.17 18705165.97 20704057.13 19076526.33 22605393.59 16630259.61 20652604.36 11020189.57 14779666.81 5721597.554 8299530.235 4640916.688 7051972.786 - - - - - 561.8735 65.5 4 561.9243_66.4 11682432.83 0 0 0 8378215.079 4271794.436 0 0 0 0 0 0 4960912.338 0 0 0 0 0 0 0 0 0 5568240.344 0 6955897.88 6947911.404 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3391751.309 7246395.682 0 4047036.455 3691897.337 0 7601329.226 5934379.689 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4638533.443 0 0 0 0 0 0 0 0 0 0 0 8225051.64 0 0 0 0 0 0 0 0 5085977.825 5016518.83 5576199.328 9148605.22 6295122.818 7558783.937 0 5898748.922 0 0 0 0 0 0 0 4466779.268 0 1829920.817 0 1891256.963 0 0 0 0 0 0 1166699.73 0 0 0 1070092.467 0 0 0 0 10565998.73 0 0 0 0 0 0 0 0 0 0 9170847.585 1642132.848 7444454.434 4298529.412 5781050.807 3284743.83 7354163.516 8447825.545 632471.9036 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 553512.9976 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6427445.434 8108803.32 0 7887024.435 - - - - - 561.9243 66.4 4 562.0081_60.6 2210507.217 0 0 0 1807856.497 2234673.613 1726740.994 2025885.046 2191554.959 2883256.116 2621919.788 1706809.475 2237686.904 2637632.218 1670592.661 2383904.46 1871511.113 1624567.12 2414112.883 2665574.581 2507924.436 2669311.076 1430051.097 1924567.895 2106156.525 1674681.662 2234130.61 916329.0739 2813065.552 2304099.785 2515503.486 2337091.186 2444144.195 2393076.137 2432581.176 3248255.972 3536038.485 2397765.118 1872228.138 2236776.635 1773824.053 1906743.175 2809227.458 2549424.721 2405935.225 2276406.956 0 0 0 0 0 0 1471113.598 1178406.96 2558225.188 2068484.864 2116809.862 1696455.451 1672571.327 2546497.791 1808996.343 2344228.472 2072022.196 2051355.903 2866203.688 1474615.747 2060659.467 2088646.707 2136281.83 2891656.315 1872572.283 1560808.743 1906804.531 1044070.586 2825344.647 3257623.767 1755470.895 2705941.616 2329485.309 2221250.073 2334118.548 2446649.456 3044044.019 2792360.45 2565703.508 2954194.828 2197706.845 2422468.652 2717436.52 2445771.303 2063231.64 2909740.926 1476968.263 1806174.084 0 0 0 0 0 0 1080190.277 1017704.249 2313832.411 1886390.698 1938552.808 1835052.433 1875515.588 2188104.054 2535839.884 3318337.522 0 2345787.264 2033946.424 2360711.572 1794740.785 2228479.217 2221691.104 2562490.101 2668597.094 2419253.746 1465537.258 1661524.713 2551326.847 1757673.7 2077695.66 2539017.833 2234399.491 1808192.769 2639657.528 2401312.293 2674760.586 2132582.744 2460831.678 2565670.838 3246891.457 2516171.117 2957596.486 2461048.56 4362843.83 2584350.002 1721775.922 1781344.88 0 0 0 0 0 0 1480532.766 1465572.535 2519226.579 2105419.256 2401925.797 1970134.854 2386220.429 2226875.504 2153396.304 0 2503287.388 2391111.358 2514466.38 2715903.814 2316312.69 3349501.996 1775113.863 2163024.493 1759517.806 1274138.07 2142182.763 2149705.995 2168309.964 2559378.858 1526764.712 2418502.887 2563349.975 3124965.587 2463306.193 2082035.879 2262643.331 2481504.011 2641588.269 2176362.337 2419315.463 2495981.396 2667666.134 1950807.721 1780652.228 0 0 0 1411134.684 - - - - - 562.0081 60.6 4 562.0544_26 0 0 0 0 0 0 0 0 1247346.707 0 0 0 0 0 190338.5887 0 0 0 1005877.055 0 0 0 0 0 0 0 0 0 0 6087385.025 0 0 0 0 505832.0144 4032654.951 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 721289.4729 0 0 0 0 0 0 0 0 0 0 0 0 0 1008580.49 319578.8806 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1271851.728 2931660.429 0 0 0 0 0 0 2347468.943 0 0 1472939.207 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1185789.493 1145750.415 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 741497.2102 0 0 0 0 0 4516942.74 6854867.234 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1232768.586 572067.4224 0 0 446244.2937 0 0 0 0 0 0 0 - - - - - 562.0544 26 4 562.0645_25.3 0 0 0 0 0 0 0 0 728938.6995 0 0 0 1298286.595 629324.0427 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1902245.998 0 0 0 0 0 0 0 0 0 709484.5722 0 0 0 0 0 0 0 0 0 0 0 0 0 890810.7067 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 614288.4646 0 0 0 0 0 0 407167.3936 1544248.338 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1394556.442 0 0 0 0 852375.7526 0 0 0 0 0 0 0 0 897294.4857 308443.0924 0 0 0 0 0 0 311851.6552 0 0 0 0 0 181769.6098 0 549332.1539 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292220.3641 0 403802.7355 0 391014.418 0 0 0 0 0 1610764.717 0 0 0 409315.9301 0 0 0 0 0 0 0 0 0 884950.7408 0 0 0 0 0 0 0 1115407.25 0 0 0 0 0 0 0 0 - - - - - 562.0645 25.3 4 562.1373_138.1 0 0 0 0 1987154.334 2073232.966 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2210979.751 2262940.177 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2489984.907 2381511.997 0 0 0 0 0 0 923867.2506 1085447.688 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1102708.982 1048710.529 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2495507.832 2560290.993 0 0 0 0 0 0 1154336.454 1111278.039 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 973202.8895 952254.8382 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2250954.736 2294545.199 0 0 0 0 0 0 1070873.204 1029979.855 0 0 0 0 0 0 435132.0793 439605.9397 0 0 0 0 0 0 0 0 0 929310.9937 981047.0818 0 0 0 0 0 0 0 0 0 0 0 0 1301027.533 0 0 0 2450057.409 2406328.735 0 0 0 0 C06781;C07231;C07361;C14034;C20491 7-Methoxypradimicinone II;Moxalactam;Latamoxef;Piperacillin sodium;Pipracil;Piperacillin;Piperacillin anhydrous;Delphinidin 3-O-beta-D-sambubioside M+H-H2O;M+ACN+H;M+Na;M+2Na-H;M+H-2H2O Multiple NA;InChIKey=JWCSIUVGFCSJCK-CAVRMKNVSA-N;NA;InChIKey=IVBHGBMCVLDMKU-GXNBUGAJSA-N;NA 562.1373 138.1 4;4;4;4;4 562.1556_212.3 0 0 0 0 1131303.662 1136651.555 0 216856.6582 302372.671 159373.7754 206375.5274 515617.3375 469353.5942 170270.4105 184599.4505 259148.2316 160618.465 103122.8176 182286.9537 0 201871.4078 251899.178 128755.4004 238740.5839 1194464.497 1779497.539 178493.2293 314060.1973 190559.7893 493355.941 297459.5596 347574.5987 274456.5074 127039.719 203547.7531 717463.377 299971.8633 238114.3315 89412.47534 402262.5307 210142.4199 443012.1791 229831.0757 194383.4717 1392476.434 1476439.06 0 0 0 0 0 0 0 0 64914.35995 0 0 0 109672.9974 198555.7492 0 100161.9447 895478.3479 158215.4769 0 0 0 154981.706 210346.6848 345455.7932 170028.0918 809713.8521 127177.8774 110491.3091 731442.6187 368361.4005 197924.7853 53507.17982 193241.4153 693991.8375 141736.6413 102399.4398 297675.324 1164375.747 76943.44398 875550.243 574316.4296 290654.4755 211133.6101 835288.2749 91023.96961 567762.8179 1554926.868 1574242.776 0 0 0 0 0 0 99436.09495 106382.0442 389721.7842 92641.12658 329355.2852 62027.97103 256472.123 121392.4608 215173.2996 2427003.122 834459.4248 87319.17476 873146.9915 200759.6801 219323.2023 128330.2892 214591.9155 433764.1175 167149.7778 205481.686 106672.902 87514.07435 97496.38007 213620.7322 946674.5156 411004.951 206642.134 305649.1321 842652.8308 980840.9424 665038.9868 321704.1508 895023.8065 122022.2384 806030.2715 224817.5142 275756.9062 167407.3237 293172.5758 358947.8697 1027584.69 954020.7051 0 0 0 0 0 0 0 0 151825.4777 0 0 0 459002.551 348711.562 229789.7453 0 86710.16197 500163.0952 794368.0057 1015480.532 899019.5679 547363.6702 359747.36 1207113.654 94132.61313 0 0 556087.0744 569598.8744 142350.6886 0 730628.5458 600307.3577 1804702.692 843613.0075 42052.74898 518408.5867 463836.7302 230355.9771 359853.7389 262094.2484 176760.5507 1098765.089 890600.8248 841483.7469 0 0 0 0 C04804 UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-26-diaminopimeloyl-D-alanine;UDP-N-acetylmuramoyl-L-Ala-D-gamma-Glu-6-carboxy-L-Lys-D-Ala;UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-6-carboxy-L-lysyl-D-alanine M+2H Unique NA 562.1556 212.3 4 562.1867_261.6 0 0 0 0 264186.9561 221944.1057 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271051.2998 0 0 335215.9145 310748.7713 0 0 0 0 0 0 27593.25142 0 0 0 0 0 0 0 0 0 0 0 306490.6271 361549.3893 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88013.1056 0 0 0 0 0 0 0 0 236458.0575 163117.9497 0 0 0 0 0 0 0 0 74059.36091 0 0 0 0 0 0 158452.1854 149506.6598 0 69686.79661 0 0 0 0 0 0 0 0 0 0 0 108524.1519 97479.12448 0 0 102236.5853 106973.4813 86736.58868 0 71690.91289 0 0 0 0 0 0 0 155770.8905 181261.5694 0 0 0 0 0 0 0 0 0 0 0 0 133918.1476 41665.84192 0 0 0 0 103994.2213 136735.1901 115424.6662 0 0 83197.37271 0 0 0 130548.904 74980.90137 0 0 92568.73809 135921.4816 511191.1231 0 0 0 108861.8793 0 0 0 18320.17107 162389.1898 216387.5639 310568.779 0 0 0 0 C07030;C10313;C12384 N-Acetyl-O-demethylpuromycin-5-phosphate;Chryso-obtusin glucoside;Premithramycin A1 M+H-H2O;M+ACN+H;M+NH4 Multiple NA;NA;NA 562.1867 261.6 4;4;4 562.3191_43.9 0 2537833.87 2074986.964 1505884.517 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3350083.589 5751589.579 0 3480442.771 2646212.276 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4828923.684 4275969.003 3774963.374 5457018.908 4823468.892 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 895242.4885 0 0 864123.7074 0 0 0 0 0 0 0 0 0 0 0 0 3205329.137 4064864.823 4511330.172 0 3614397.628 1181242.449 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 856339.0942 0 0 0 4015548.256 3829645.652 3952239.512 4361160.206 C08806 Cucurbitacin S M+ACN+Na Unique NA 562.3191 43.9 4 562.3253_46.9 21763970.68 48089722.48 40833325.55 42417506.61 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 62257655.73 65167391.14 75681221.01 39201743.76 60921560.36 52929292.09 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 62292815.56 63389154.6 56250074.56 61554834.81 57649401.06 62093299.38 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 49975539.31 50693716.58 61635458.18 53712797.17 84167803.85 51394214.46 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 64176808.41 63684966.49 73724931.15 40502347.74 C10604;C19954 Lythramine;Cytochalasin B M+2ACN+H;M+2ACN+H Multiple NA;NA 562.3253 46.9 4;4 562.37_64.8 0 0 0 0 129990.2907 24732.75665 443602.276 0 0 0 0 0 0 0 0 0 0 0 0 509167.7043 0 0 261702.568 0 24764.90093 291867.3694 0 0 407565.6049 0 0 0 392405.4498 254836.1804 426674.9455 0 0 0 0 0 0 0 44024.75502 0 188534.3656 157887.943 0 0 0 0 0 0 541478.8131 0 0 946530.4042 398772.7504 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116724.1811 0 0 0 0 0 0 0 0 0 0 0 0 309181.637 80165.64914 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155741.0707 176924.007 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 103520.9967 81350.32827 0 0 0 0 0 0 168534.4489 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242666.7141 242547.3847 0 0 0 0 - - - - - 562.37 64.8 4 562.3771_48.6 0 0 0 0 4089237.634 3716672.285 5622710.949 10316432.55 10049381.38 8039805.845 9548971.384 10606380.52 12018056.67 5641015.862 8393021.709 7906321.019 10437403.09 8153456.368 10526590.24 8879597.69 10661331.01 12586453.73 2839998.03 16857616.06 3279714.669 3712775.73 9617048.259 14940934.31 6441367.636 20646103.83 11439901.21 10548591.2 3347724.613 13152651.52 10303990.06 23247032.43 7071504.34 7346409.83 7323306.803 10615399.55 9298516.112 11168257.01 6844466.154 8776624.008 3274974.332 3337087.816 8556257.274 0 0 0 0 0 1889920.602 1378669.346 8938699.545 7284699.48 2009041.277 14603894.07 10767757.11 9784663.433 7407337.306 6811696.053 14835989.88 8649438.889 14747296.79 15177942.04 10325348.2 8611114.048 7869693.534 9268310.246 15072815.04 14349017.75 812278.0243 1724978.92 11939026.53 11324449.52 11210673.05 8042841.14 10932520 11117755.97 9438280.385 12775197.42 15054687.28 10271042.78 14182560.18 3464646.755 10577359.27 10980772.71 8481687.524 8724328.539 6947276.865 10071117.94 1195275.834 1259417.127 0 0 0 0 0 0 1512423.605 1527093.215 10415872.14 8949694.114 4568867.287 8843366.538 10794461.8 17933400.69 14205146.05 9200818.436 9492286.616 8959122.097 10550440.94 12108559.68 15100617.14 12191475.7 11321177.62 15174692.21 10784009.8 10405459.75 1471485.766 1503295.393 8459774.237 11138734.6 10670962.94 4964815.448 9986566.18 9157981.592 9962901.048 6986295.446 8220609.093 8879711.614 12345721.96 20298880.81 9631490.208 8884327.651 5819631.098 8280427.56 8221517.433 12657911.76 1441806.483 1071333.882 0 0 0 0 0 0 1910720.742 1750602.202 11358051.63 7230061.203 6139520.349 6917618.752 7283946.023 6177040.701 7278948.4 8765735.89 15948404.16 8634011.748 13821187.62 8716948.897 2326760.362 10297426.91 11724715.59 9035278.239 13200926.91 1954835.856 1421306.508 13128316.88 9229814.358 12466298.91 11591052.78 11858096.48 15315345.08 16128031.19 13433562.05 18920408.43 14185248.06 9376570.355 8204732.665 10633146.6 13401229.1 7082196.521 6170333.814 1957071.914 1921218.296 0 0 0 0 - - - - - 562.3771 48.6 4 562.4832_50.8 5242698.601 32432103.57 25442374.71 34213458.76 1677402.277 1634721.803 923507.0859 1923758.182 1020983.982 1990883.022 2276674.063 1620033.268 2211919.127 1285165.136 1907542.949 3213578.51 2302968.849 1605236.587 1918577.673 1329433.425 1647179.138 2816443.281 1065006.375 1025019.049 1297372.279 1297468.488 1060600.555 1418330.729 2033193.222 1293990.385 1273129.643 1481680.243 984105.5582 1502717.408 2408105.498 843484.6872 0 2174279.742 1002534.922 1799449.828 2256375.06 1195814.239 2402927.137 1971843.337 1284624.406 0 19288318.36 32958072.1 39382310.4 46041779.4 27542301.16 26739044.08 997657.2304 1169541.596 1193253.499 1257761.337 3497975.078 3147142.952 3118136.381 3242015.521 2662788.263 2541439.237 3011441.093 2014788.638 1937951.292 633664.8621 1113488.668 1976739.02 1424123.075 969167.5284 1018474.044 789609.0749 0 0 1829764.428 1121271.938 1493129.161 389619.4469 735166.0242 2051195.506 953830.3898 478707.8354 636967.6403 1218444.742 685929.0965 1430074.027 2699535.871 1705641.97 731349.2565 4173091.846 542658.4914 583023.2218 504345.8796 1603981.476 22664893.84 23098075.62 29694822.83 34488406.4 23494392.86 20799069.13 1733835.954 856459.2279 1101257.865 816677.2714 1864818.53 1742734.75 1392133.626 2298947.769 954453.367 647747.693 3474707.099 2948372.937 2058442.71 1815096.834 2114947.206 1355519.523 1638084.493 1659072.546 2200824.998 1649091.098 0 0 1432889.677 3042727.962 3022678.923 2024818.324 1758458.638 2148171.273 1967977.826 2044273.708 3398989.28 1431603.358 1637515.394 1141343.47 0 1704382.557 2531525.203 1156832.313 1357767.853 1470039.357 1399852.711 1877027.259 19049980.16 20510024.23 44738676.77 31882685.85 22155396.61 19932525.47 679803.929 0 1105190.078 0 1005038.516 621393.7914 1921235.99 852241.0071 1906115.423 1998328.25 1688712.071 1320470.972 725393.6757 1280969.443 1292474.222 860331.3198 1131897.552 1245847.826 1339668.298 0 608206.0668 1409608.77 3756532.151 2253660.21 0 1144780.563 1632751.344 2035826.708 2017421.208 1231921.533 1230936.579 1089396.88 1166162.773 955432.6795 1460270.763 3377740.405 1658730.783 1766045.253 1021532.828 17909759.26 16912272.4 44316180.76 9830117.047 - - - - - 562.4832 50.8 4 562.5875_56.5 9658887.466 20700327.19 16742757.59 18001414.52 14387884.9 7108710.908 5585773.427 7445951.204 6187877.488 8865449.897 7728486.308 8121609.245 7329663.735 8619462.954 9157892.931 9354212.991 8226755.024 13056913.74 13112946.38 8252699.184 10621371.33 11800515.15 5044126.188 7324856.652 9186368.106 8283294.201 9045055.627 7769769.189 7490927.215 7085164.779 7904575.98 6716244.507 7571043.192 8413994.532 6873100.335 4589352.925 4205449.275 6676046.825 8122685.339 7314732.593 10374489.92 8884227.76 9403027.337 10860966.64 13908622.16 11850157.59 19385807.03 20763946.17 22218200.01 20455145.65 23093158.83 19318770.29 6960436.509 11719885.65 8836284.119 8520177.773 9246662.832 5534036.37 6878651.636 6426347.048 11097151.01 9930588.131 10283959.1 12773703.63 7834900.078 7345291.375 6458648.992 8402393.629 8480619.8 7215673.367 5959123.796 10253223.94 6727489.596 6448923.914 6599839.331 9701935.759 7978573.974 6835750.957 8885701.765 9049551.984 9267665.664 8235758.83 6530290.495 11654554.38 7525778.558 8679045.567 10265903.25 8099349.023 7074295.24 6873512.855 7134624.333 8010344.792 8121388.316 12214399.41 18753735.71 16790712.59 22401933.98 21403935.72 21379071.26 19831193.19 5215877.952 5422701.507 8061550.56 5877999.994 7164314.293 7581800.549 6344983.914 9532402.047 7897642.848 5448567.97 10233629.86 6273574.351 10898240.65 7357509.543 9656187.459 9429063.581 8840833.873 10815870.65 10416160.91 9755865.891 7647060.897 5834919.572 6247021.791 6444654.224 10638640.71 8428028.031 8134555.884 10110800.7 13857615.84 9589491.225 10255460.54 8893647.027 10867266.73 6012414.978 8043038.362 11468656.23 8714185.667 6624601.623 9095985.951 7656905.2 9370918.969 6323360.133 16456999.19 22825292.54 19682005.56 20122110.39 15514291.57 11783210.62 5610816.088 7043390.056 7485586.4 6674500.008 9671767.454 7183288.705 8202093.063 7166549.791 7111134.088 8721600.904 11372421.94 9051906.435 7591827.308 10100193.84 9869293.663 6998141.015 7876251.783 8530725.707 9357643.722 8094459.948 5419218.148 10409968.76 14727761.07 7612231.671 6293743.385 8581071.785 8419059.979 13976993.22 8720238.811 11399145.29 19147719.98 6203307.848 7253701.713 6171285.93 8073332.842 7801602.313 9307893.366 7087290.517 6672245.683 17693446.73 21866533.3 22490084.86 11235090.73 C13842 alpha-Semegma mycolic acid M+2H Unique NA 562.5875 56.5 4 562.6332_55.6 7435775.861 6613581.567 5950030.748 0 0 10418033.42 9844167.347 10024766.42 9875464.088 9337641.624 10267686.38 9839050.72 9762625.379 8862560.666 9108097.874 9489021.798 9504513.614 0 8888429.499 8569816.104 8500460.505 12419377.68 9519822.988 10935542.88 9573176.143 9607359.077 10142137.73 8960048.58 11893182.83 11585824.55 9570492.495 10228374.03 9459494.662 9620228.771 12279133.23 11709717.66 11688506.46 11246176.3 9516768.058 10026241.2 8453159.797 10619004.59 11414234.93 12148766.43 16176153.89 12413892.96 0 0 0 4828785.874 0 0 7926286.347 7930401.607 11359809.35 10918868.54 10660665.1 11198409.38 10515179.87 10027314.1 9287252.216 11249125.95 13467616.3 17248388.19 9772870.527 9209380.46 8895059.727 10411296.04 9956906.869 10087861.31 11136365.43 8929982.556 5861394.247 7561570.566 10334676.66 10596764.51 10907032.84 9990023.581 9723376.972 11222719.12 12241930.24 11239459.38 9575703.027 8968531.325 11644411.78 10423929.46 10730394.05 11258839.11 10210878.94 11993479.51 9932806.252 9874508.855 9708513.319 13224828.3 0 0 0 0 0 0 7394823.923 6964844.905 12001660.18 11346094.44 12586071.15 11503990.36 11137027.39 12044065.79 12281012.53 9275124.219 11589481.71 10166354.97 12533152.29 10312238.46 9319098.297 11887098.1 9748589.48 9380811.63 11133024.79 10228968.83 5310635.113 6585829.618 10475238.19 10331625.95 9843019.722 10385834.08 10062730.58 12880184.94 12157278.13 11903800.81 11884014.49 9033607.691 10510153.71 10604758.18 11969585.6 10959090.53 10184613.55 10630871.25 11689705.1 10428845.5 8506481.747 10508685.17 0 0 2814932.835 5576525.675 6256270.476 0 7998158.775 7448612.309 11759212.02 8825930.638 9095788.52 9160354.445 10668431.63 10248822.73 11082853.75 11207584.28 11772855.35 9237615.909 11790572.36 17182169.89 8904163.822 10301320.78 10493689.92 9449025.082 10207205.04 7904733.882 7936865.466 10600690.18 10470104.31 10140904.35 7975779.126 9121677.63 10998118.82 11664261.31 9468513.09 9641919.744 14647323.87 10667259.44 10285739.89 10833058.48 10485886.08 11272001.69 11401006.92 9122592.19 9378605.589 0 0 13736813.3 9258446.904 - - - - - 562.6332 55.6 4 562.7257_25.9 0 0 0 0 0 0 755035.7799 734640.8165 1436028.825 0 725066.4821 1244089.921 1617017.963 883280.6131 751687.9091 1015807.647 1543032.022 1032086.019 1854528.64 1003350.806 473639.9459 870876.8363 0 1001390.107 0 0 1572679.65 2683481.044 737381.0365 0 2005434.526 727165.5539 0 0 941685.0548 3434591.852 348365.5889 472267.801 1326474.496 1004247.412 1006745.479 379880.4672 922964.3399 969405.6378 0 0 0 0 0 0 0 0 0 0 2344942.851 1011264.897 0 751992.0121 1580813.001 1580322.463 1304970.956 880255.6 3111289.021 0 363256.7752 1561751.409 596981.3377 1779923.477 913057.601 648424.3846 2237370.249 751197.186 0 0 682613.7724 1122792.353 1502959.779 539248.1909 1157833.806 0 1345129.844 1575965.154 3061462.022 1213951.498 1155411.366 1314902.131 450500.8089 672780.4679 1334312.498 959983.7813 1376266.862 1047745.045 0 0 0 0 0 0 0 0 0 0 547251.8114 1133475.884 0 520523.6143 1403616.169 2372852.182 2940190.993 1597950.45 0 0 1334073.262 1463871.319 858953.7022 1062907.107 585900.8303 2423827.517 966164.7649 2144260.706 0 0 1193088.817 616468.8672 1902306.896 1283234.269 757461.6954 1223446.606 2006150.901 1119390.367 698697.2549 1513803.356 2071630.043 1605049.245 992468.4948 1657173.995 592094.8747 0 1949308.035 990863.7264 0 0 0 0 0 0 0 0 0 0 1401157.119 1301236.514 421265.867 785429.7366 1188700.98 556111.5256 0 5654874.601 1691518.022 870999.9961 910365.8774 2067526.232 0 473569.8939 1575978.422 878368.9656 1365613.444 0 0 1301018.044 979654.4446 2241401.32 1116481.132 997442.4321 811338.3271 1439411.251 804121.6582 2204137.03 1039682.173 1289003.571 903085.3948 1287877.803 994181.7646 879801.1292 444736.3027 0 0 0 0 0 0 - - - - - 562.7257 25.9 4 562.8114_60.8 0 0 0 0 1918418.548 1589532.935 1057306.167 1946547.785 1425519.587 0 1947063.087 1116305.726 1474083.596 540663.0688 1708340.814 4010290.797 4005186.58 1524390.951 2060699.179 1877463.529 0 2558204.223 1141446.036 2218823.215 1917816.177 1618653.534 1568205.151 0 1706950.16 1536626.994 0 2047376.366 2342864.198 2255963.009 2210571.753 1104051.411 1799679.221 2183810.116 869318.8688 1876021.246 1904410.218 2507464.465 1745842.007 2090756.937 2641583.279 1520503.495 0 0 0 0 0 0 0 1423753.63 1450904.675 1009628.334 1787194.42 0 0 0 0 2136162.03 3616365.246 2241054.788 2343247.277 0 1982518.51 1209296.81 854431.2928 1483714.874 1046147.728 1693971.817 1000030.554 641454.0168 1257574.929 3043862.903 3853392.606 1712918.489 1858318.315 2046942.707 0 2227434.068 1985009.413 2827052.19 2162933.259 1400404.201 2836921.76 1446469.287 1248419.594 2614183.144 2463957.167 2074207.252 1851247.312 1295861.467 0 0 0 0 0 0 874266.3526 1439848.11 1914176.005 2119294.566 2320304.492 1966450.534 1950892.889 3183442.432 2096070.671 0 2939100.047 0 1405042.787 0 1887183.026 1040977.279 1412848.793 0 1412204.713 2408639.482 1175156.34 1044446.838 1360173.341 1935448.983 1723535.564 2022130.913 1254915.497 2510436.106 1387097.944 1219124.541 2222898.683 1303754.321 1797824.379 1799356.361 2393097.847 1435459.295 1671554.224 3056128.774 2354523.773 2904868.424 4687988.097 992583.9068 0 0 0 0 0 0 1440138.495 1245181.466 1522526.492 750188.5026 1264216.929 1486781.294 1090897.478 2943810.643 1714805.631 0 0 1903448.998 3252440.307 2213185.423 1419674.224 1423185.646 0 2500476.726 2350752.39 1385391.106 1536936.972 1810091.51 0 2470151.912 0 0 2221389.347 3611583.155 2165635.503 1731621.015 2404411.718 1968612.617 2088354.101 3202722.282 3751415.618 2249234.21 2970988.826 785201.6892 897994.162 0 0 0 469997.0337 - - - - - 562.8114 60.8 4 562.8153_58.3 5694949.198 0 0 0 5735728.862 5733942.795 3352509.473 5089054.684 4238055.573 4300860.71 3664104.649 3808368.504 4350121.871 6674131.456 6568821.15 9999347.062 7399933.478 4098577.03 4896526.241 3942806.304 4162860.543 6718104.014 4096597.07 4077375.727 7402710.258 6369923.525 3706949.743 0 6465240.257 5659600.506 7714163.31 5527819.584 5556520.708 5639918.605 5066412.122 5148693.789 4202061.831 4660041.358 4746407.975 4470580.78 7955893.819 7910882.686 4328898.102 3368934.5 7519839.521 6404286.632 0 0 0 0 0 0 6463199.461 4837882.138 5341009.19 5485886.848 4224009.792 7736209.299 8324561.306 0 9242938.637 4982442.786 7142290.263 8585272.155 6240080.848 5490792.199 3443685.688 2472772.839 3611296.978 1305739.109 5535809.695 6022229.701 3204228.526 3314864.037 4761330.056 4119295.341 6826571.646 3584211.165 5432077.76 5843992.418 7492625.48 5830098.034 4965221.291 5941804.995 6327733.799 3415380.132 4268993.246 5775538.336 4511800.924 6210006.633 5360539.111 4440558.86 5559025.438 6927075.189 0 4867947.204 0 0 0 0 2187377.022 2557346.415 1882766.027 4784328.722 4882522.286 6689811.037 7694480.186 5827552.775 8464714.2 0 8423692.662 4337768.895 6346742.618 8261827.104 5538905.106 6517124.029 6578447.534 6917343.809 4225709.775 2706952.106 2627085.174 2569293.955 4381496.868 5666086.106 4948751.375 5777282.334 5874661.355 6779937.936 5924830.807 4481007.582 6056831.218 6348985.048 6059210.121 5314403.183 6294405.601 5398122.526 5504111.761 5505428.521 6619444.117 7249953.013 5707442.585 5890163.016 0 0 0 0 0 0 3963428.297 3774554.554 6601508.032 4396048.122 3658059.662 4168886.916 4944532.427 7327711.288 6105261.1 5255248.049 4427008.975 3038486.416 8240151.811 4848328.21 6699415.005 5398124.332 5824898.582 5173706.497 5950545.6 3304934.908 2705255.355 7842513.277 8593458.624 4165523.33 4354823.139 4084855.064 5112123.228 10204496.83 5410575.076 3943751.415 11705324.05 5239647.886 4047735.884 6393910.014 7965969.526 5239426.165 7378752.805 5369574.458 5436309.434 0 0 0 1963559.585 - - - - - 562.8153 58.3 4 562.8292_59.5 0 978946.4958 0 0 0 0 0 0 0 0 3880642.829 2691884.82 0 0 0 0 0 0 0 1595206.236 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2746792.793 6854657.382 0 0 0 0 0 2274104.81 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7567858.388 0 0 0 3024103.469 2333627.964 0 0 0 2437879.068 3402975.576 0 0 0 0 0 3517676.524 0 0 0 0 0 0 0 0 0 6285549.329 2448732.225 1347093.215 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4514108.656 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1059183.654 1439533.018 0 0 0 0 0 0 0 0 0 0 0 0 814895.3687 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5877035.677 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2422350.682 0 0 0 0 0 0 0 - - - - - 562.8292 59.5 4 562.8718_65.6 8870030.158 4951620.95 3375886.046 3298002.92 6358259.724 4685477.813 6999924.957 5232001.009 6912176.719 5625364.923 5949807.36 9481653.695 3382931.084 4791282.766 5907535.342 6092188.219 5418823.45 6754733.375 5236450.271 6298413.614 5032143.279 7446200.077 3560865.745 6018649.145 5298315.965 4527223.681 6893187.888 5816458.44 5559047.057 5803454.041 6538277.991 4518300.533 7380806.492 7653228.65 7380100.466 5991999.239 6248498.877 6402874.566 6896025.423 9754460.428 4301769.039 4018287.077 5443944.454 4436289.595 5677133.594 5176415.231 2219717.931 2369061.227 1757976.276 3020487.541 2449281.77 2692190.8 4256018.36 4062344.641 5577452.378 5932932.713 7082718.711 4966618.15 6425619.166 3482140.269 5506055.805 6018465.23 6171366.765 7094506.677 8937357.959 9451550.097 6468656.178 6449852.751 6278654.226 6115712.557 10993380.24 4423520.607 4417787.266 4336165.971 6009066.533 5769236.478 6373034.128 5269640.15 6834712.876 6250160.231 5880790.384 6683700.96 5529068.924 6426162.559 6424909.852 4998267.67 7000696.187 6728934.923 8350389.271 6449062.361 5020929.903 6202484.205 4755804.366 4435973.39 1954369.33 3226004.66 2195306.533 3435813.493 3724551.385 3826503.121 5042998.805 4894777.511 6204617.756 6499856.347 8082519.082 6115645.689 5509850.492 10344679.58 2531407.319 0 10135242.18 4948317.196 6281796.59 4540801.057 5823153.525 4684524.844 4993053.256 7946002.319 5237783.738 5684696.078 4787080.514 4236908.559 6268608.863 6751318.206 6462893.146 5846752.788 5598781.78 5610711.932 6515251.157 5514734.945 5840022.6 4965409.808 4583780.976 5416179.705 8037588.655 4195500.535 5815929.534 6200306.876 4493668.013 7921081.783 6315593.825 4679223.976 3371501.221 3250248.898 3274786.953 3467361.804 3640480.321 3783416.534 4766457.402 4749810.691 12999813.95 4297114.723 5156487.877 5209884.09 5308796.887 5514722.015 8950868.343 6162448.608 4791487.061 5072796.329 8071704.069 5330062.71 5151399.859 8776144.747 4427456.51 7581077.382 5129153.418 4127198.809 5270549.74 6399879.105 5888327.082 5897943.005 4966063.215 5160459.306 8168047.957 8978381.16 8041493.787 4486574.995 10504706.04 3755970.444 8156643.421 3698716.391 5021952.238 4998832.055 5170682.905 5180644.632 5114490.044 3602965.91 4225866.801 0 5255447.956 - - - - - 562.8718 65.6 4 562.959_66 0 0 0 0 2763203.424 3272509.685 0 0 0 435670.55 0 0 0 0 0 0 0 0 0 0 0 0 1970805.252 0 3118746.323 3957355.777 0 0 0 0 0 0 0 1494541.421 0 0 0 0 0 957607.4119 2085836.891 0 1791806.528 0 2100287.744 3525583.533 0 0 0 0 2711757.809 0 0 2085529.418 1389580.861 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1184601.377 2061650.676 2578732.595 1696916.457 0 0 0 0 0 0 0 0 0 0 0 0 0 1662493.402 2173657.285 992756.6574 0 2580886.972 4009321.48 1197775.139 4046810.579 0 0 0 0 2336267.828 1913751.77 0 0 0 2441537.679 0 0 2231006.85 0 0 0 2829533.605 1335285.337 0 0 0 0 0 0 1351018.365 2883475.593 0 0 0 0 0 0 2506370.127 0 1563874.212 0 0 0 0 1228014.241 0 1919159.959 1244816.402 3105533.905 2363098.293 3289705.587 0 0 0 0 0 0 0 0 0 0 0 0 0 2987931.452 0 0 0 0 2040530.702 1729694.039 0 0 0 2620231.872 0 0 1114234.603 5150031.406 2477657.09 1954644.599 0 0 0 0 0 0 0 2015387.861 1844614.384 0 1864458.186 0 2105466.757 1905247.651 2884867.366 0 0 0 0 - - - - - 562.959 66 4 562.9767_67.4 0 0 0 0 3157625.605 1854413.985 0 0 0 1361992.531 1610863.319 0 0 1946954.41 0 0 0 0 0 0 0 0 0 0 2159510.183 0 0 0 0 0 0 0 0 0 2179190.536 0 0 1920785.885 0 0 0 0 0 2194444.961 2016807.468 3862133.828 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1449493.917 0 0 0 0 0 0 0 0 0 3185702.211 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199079.4323 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 562.9767 67.4 4 562.9953_193.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 626933.1384 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 551613.1112 0 0 0 0 0 0 0 0 0 253005.9563 0 0 575842.0917 0 0 291676.9199 0 432247.4481 0 0 0 0 0 0 0 0 358102.2401 132988.2996 458147.8887 0 0 0 0 0 0 0 0 283709.9553 0 0 0 458106.1245 481743.5781 0 0 37639.10601 0 467300.7047 278274.6694 0 0 0 444949.9832 260340.9566 0 0 622208.8998 551994.3674 478385.1148 0 406931.8327 668606.8543 0 0 0 0 0 596569.9143 0 230433.2298 0 505151.7651 372435.6871 559456.7963 0 0 0 0 - - - - - 562.9953 193.8 4 563.0114_61.3 23923417.82 488587.6543 3035271.333 3673080.669 37325469.91 36282364.02 31550535.43 32344456.02 33615375.41 46342498.4 44723410.82 38658997.7 34318606.54 43930116.67 30407454.15 39010472.42 31749887.68 28645885.62 40479584.1 40368435.25 42856043.77 42333851.42 27037736.42 38831033.23 38505684.09 36806496.76 31636859.19 40093272.12 41866066.97 30101537.09 38251780.47 42186360.6 31457879.98 35101643.24 42686509.41 43406062.08 46505797.27 40512569.97 36814520.62 39046637.42 39355426.65 39642115.21 48047549.23 45095815.74 38009544.75 37261176.89 3119840.21 2964006.724 0 0 4435093.196 4311499.594 23967872.17 24268713.88 37178216.34 34232747.9 34427707.62 33731100.34 35842744.19 42834500.09 33699668.62 36578828.56 41845770.47 35777296.31 40851294.02 33857276.56 37889970.38 41654230.81 40478388.99 39726404.86 36042946.69 35868102.2 23778488.62 24865999.19 40297971.23 48392149.63 30962548.06 40312228 39919992.28 40599299.6 37968734.67 40380605.64 46479728.44 42032331.16 39444750.35 59079647.36 40587425.42 36670159.52 39479184.32 46689830.21 38307939.17 41152462.58 35284045.26 33638546.73 4077489.658 4786125.856 974557.6768 1481198.648 6175381.45 6401085.967 23889441.32 23264207.92 41637305.35 33784252.57 33777197.78 37147892.82 41240662.61 37990692.36 44456677.26 17260715.69 13145458.18 38243073.19 42408017.76 44085053.39 34358287.26 36590716.04 36837934.29 42862261.13 44007426.77 41545116.85 22588814.23 23140818.8 44018957.06 33866255.06 35593708 41344367.78 38905694.26 35717597.57 49968807.1 40431437.42 44609584.99 37129289.15 43506789.61 40053136 50175694.42 43062207.89 45120459.64 42435504.02 48572770.3 37301068.21 33223736.02 33240711.15 5704795.895 6445028.978 1143726.957 4166795.047 6900619.621 7533444.838 23820345.04 23639343.25 41613679.27 34163400.19 30511363.62 34386222.96 41257714.62 37509513.02 31859485.16 33048976.6 33261487.25 39679731.61 43595526.22 51055698.99 40102868.71 31004898.06 39195474.87 38251946.39 38432753.14 23416216.42 23899385.49 40174071.73 39877472.32 42983982.51 27172080.58 42951549.19 46773724.34 51282126.34 43342831.77 36789351.47 34683045.44 44083319.17 52885874.51 42293808.27 39346902.42 43990807.56 41478528.72 33503083.45 33407325.82 8208354.446 8234038.322 3569608.832 28230422.73 C04286;C05699 35-Dinitro-4-hydroxyphenylpyruvate;L-Selenocystathionine 2M+Na;2M+Na Multiple NA;InChIKey=ZNWYDQPOUQRDLY-UHFFFAOYSA-N 563.0114 61.3 4;4 563.053_76.7 0 0 0 0 2244241.627 0 0 0 0 0 0 0 0 0 0 1669008.386 0 0 450077.4867 0 0 2051262.984 0 0 0 2023566.573 0 0 3138026.358 0 0 444341.8517 1074480.751 1587514.521 0 0 0 0 0 455932.1234 1223467.186 2317529.332 3205728.42 1358820.486 1285511.708 2141783.625 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2273144.654 0 1695868.126 0 0 0 0 2898651.252 1155321.387 0 0 0 0 2000585.773 1703888.238 0 965540.0351 1639527.817 999927.1287 0 0 2611175.323 793906.6496 0 0 0 0 1900089.161 1390919.255 0 0 0 0 0 0 0 0 0 0 0 1124106.414 817857.903 749907.1014 567298.6816 958031.5493 1128024.848 647765.9766 0 0 0 1438898.235 833101.4058 736761.8258 765508.8729 564525.5942 0 0 823136.9295 0 0 860870.074 860450.9722 634959.5549 672860.5731 667378.3379 1438815.01 1801696.761 712573.1261 761005.7931 775966.357 829582.9177 634466.0294 1418810.339 832230.7146 0 0 640757.2166 661521.0078 598797.8481 0 0 0 0 0 0 0 0 0 417112.637 436881.9303 515543.7809 0 858203.4396 1011590.247 288627.3019 409699.5188 719239.016 0 914672.0826 669894.8728 1095193.821 16629222.56 0 1036348.478 469313.3555 0 0 902965.1656 876796.9197 1009726.765 461926.3783 793017.1606 874471.701 2076707.369 871355.0491 659676.3944 1571194.379 803184.9574 801095.5415 736713.3662 1146125.232 956642.0524 681137.9198 831960.6384 616971.6748 0 0 0 0 - - - - - 563.053 76.7 4 563.0685_25.6 0 0 0 0 0 0 0 2607712.314 0 1714366.219 0 0 5330213.261 4069281.495 0 0 0 3147212.953 0 4310669.55 0 0 0 4519844.242 0 0 0 5508946.959 0 0 4647719.085 1606903.258 0 0 5015575.776 0 0 4613160.322 0 0 0 3248817.852 2296198.223 0 0 0 0 0 0 0 0 0 0 0 4463603.129 0 0 3041866.675 3198229.707 3449525.1 0 0 5243439.616 0 3643771.863 5040067.844 3321463.004 0 0 0 8289441.465 3096286.49 0 0 2668631.709 5264572.849 5808374.23 2840262.956 1809835.335 0 0 2903715.396 5099781.826 0 3884233.828 0 1165810.185 5380702.903 1645596.548 2698158.117 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2767831.86 2214664.934 0 0 5239755.235 13530235.61 2420436.374 0 3552748.351 0 0 2776503.831 3635321.423 4133563.394 0 0 0 0 0 2319318.773 3112173.008 3002503.911 2760759.18 2887778.111 3320413.374 0 2629908.817 2814026.638 0 4274704.93 0 0 2860679.547 0 2100806.839 2449902.182 0 0 0 0 0 0 0 0 0 0 2704485.174 0 1827993.122 2309273.46 2807825.052 0 0 0 3350098.261 0 2500839.971 2448545.852 0 0 4906870.36 2563865.117 4944835.917 0 0 0 2726822.232 6449004.437 3051426.261 3370366.094 0 0 0 8675041.501 3635924.592 0 0 3554812.46 2362178.032 2175357.343 0 0 0 0 0 0 0 C18380;C19294;C19510 Calcium levulinate anhydrous;Ponceau MX;Acid Red 26;Ponceau SX;CI 14700 2M+Na;M+2ACN+H;M+2ACN+H Multiple NA;NA;NA 563.0685 25.6 4;4;4 563.1584_217.4 0 0 0 0 0 209634.9709 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201876.7839 158894.1654 0 0 0 0 0 0 0 0 0 212227.3843 0 0 0 0 0 0 0 0 231119.0691 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252590.7638 0 0 0 0 0 0 0 0 0 0 0 59181.716 0 0 0 0 82984.80444 0 0 0 102640.7727 0 0 0 0 0 202220.2666 0 0 146207.9205 223368.6182 0 0 0 0 0 0 0 0 0 0 128366.1093 0 0 0 0 522033.4333 98418.65109 0 96382.62617 0 0 0 0 0 0 0 0 0 0 0 171225.8421 86676.63527 0 0 137969.0565 114528.9261 82363.70827 0 185553.5599 0 209977.5757 0 0 0 106851.1738 0 166808.2147 174011.6676 0 0 0 0 0 0 0 0 0 0 0 56112.32685 226226.5146 134611.443 0 0 0 95029.29062 123578.7123 0 327383.0553 0 0 165305.8733 0 0 0 149789.1486 107187.8604 0 0 115778.4566 178424.4692 467452.8632 175303.9445 0 0 96376.38988 162796.6743 89094.87214 0 110653.7411 150592.1627 255288.8655 213963.0354 0 0 0 0 C10228;C17775;C17776;C17777 Gambiriin C;Epiafzelechin-(4beta-8)-catechin;Gambiriin B1;Gambiriin B2;Gambiriin B3 M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA 563.1584 217.4 3;3;3;3 563.3296_45.2 16890406.24 26021284.45 25955519.6 27244241.84 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 35141747.24 33506093.08 41978639.81 23324181.24 35402899.49 35105570.88 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 37946426.73 39233545.39 29778859.04 36668836.99 36886201.39 35753760.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1713216.107 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30322196.07 28710745.76 30081129.82 24529274.01 28598843.39 30365734 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4093065.596 0 0 0 0 0 0 0 0 0 0 0 0 40862214.4 38114053.07 48142128 21957836.51 C06685;C09996 Cycloheximide;Americine 2M+H;M+NH4 Multiple NA;InChIKey=SBDJWBSJRCPRDV-PFONDFGANA-N 563.3296 45.2 4;4 563.3735_29 0 1531544.364 0 0 762853.3762 2929511.923 2523935.295 2240519.52 2716219.927 569569.1073 1869062.752 982435.5607 1156933.178 523709.838 727218.4101 1623823.658 386172.4884 1229338.108 1510121.095 1958156.66 480108.5765 6257286.298 659275.052 905620.0067 933900.2141 101445.5635 846193.5437 899516.293 332341.0963 2701759.154 3833620.111 1514255.17 1622024.178 3385544.919 994543.091 0 937615.0549 4752698.214 392590.0456 670824.4905 1016715.256 4164128.718 3344553.803 414614.1962 288965.7688 465852.4256 0 0 3019092.83 0 0 0 3849387.562 173870.9103 1113450.954 1382101.173 1184824.974 1837651.27 1174147.793 1301374.102 2572381.396 3721828.435 7194102.143 649697.0285 506453.3326 1359225.505 831447.9276 6731005.013 1453058.916 1120847.726 1142505.669 1124996.554 298614.178 205532.7512 1824483.738 1386470.633 1165518.679 677117.913 1649402.444 3502246.506 521319.9666 2711870.954 724212.0755 1041608.305 1948861.553 1193722.313 649660.6531 874295.3545 663234.4329 3325157.769 664420.3709 2674167.067 217267.3668 4112777.975 0 0 0 0 0 0 64881.73356 0 786593.3617 1654408.31 1286731.352 5110097.565 2203471.252 2141586.572 0 1422560.163 576430.2996 8182165.128 1852847.536 743906.0567 1403129.45 745089.2804 5162817.774 1073666.269 893512.809 1511151.892 0 0 1613993.137 2073945.006 1420011.823 3046466.675 2083905.949 3700637.483 1532803.293 471823.4054 1136965.979 1030705.512 2123452.995 1609843.28 3099324.069 2282859.314 761046.2642 1177465.668 928314.4059 1246158.784 68846.32903 1453788.816 0 0 0 0 0 0 354387.9429 387755.2546 650075.5623 1038283.478 853759.6987 2787313.342 1378313.442 288867.3141 0 0 1160737.936 1412074.622 2144381.482 7785663.811 0 7086541.561 9994694.403 862716.8063 1237572.006 682246.9162 331478.6064 2695543.235 1850129.945 2061711.796 0 729139.0923 540836.0275 1167979.942 429053.165 1630772.588 1541859.798 513505.1928 1914055.963 1677638.138 732040.9498 1030046.865 3436864.872 154725.6705 738365.1586 0 0 0 0 - - - - - 563.3735 29 4 563.3923_26.9 0 0 0 0 0 0 0 9057487.4 8398834.698 2889855.393 11086545.96 8391970.692 20795652.9 10847042.45 6946408.65 4442881.727 3999967.547 6562838.557 13370214.67 5957751.598 5798487.917 6579394.888 0 16480465.66 0 0 8251807.323 22007712.72 1742582.503 63334935.63 14609560.34 9443708.1 0 7819021.671 10177811.02 45191514.05 7591685.532 1138922.628 1302815.447 5170600.999 9041909.025 5365624.718 3187830.587 4204984.626 0 0 0 0 0 0 0 0 0 0 25181870.2 4536449.504 0 8847247.122 17310491.45 5572602.699 9721646.344 8033214.531 14090909.69 2303324.123 13490514.96 14623365.96 9531464.728 8646371.625 20491840.27 5045197.744 32881418.12 17423638.28 0 0 2789526.184 13560122.29 19542056.23 0 9360415.912 0 12635990.16 12158861.23 23774287.69 0 13747789.42 16897115.03 4880784.91 0 13322784.99 12873649.72 2174999.27 10069829.97 0 0 0 0 0 0 0 0 0 0 14876474.64 10500618.92 0 0 15788985.78 28485354.64 41335680.83 8481911.999 5279740.016 6661712.163 9825189.767 13469109.91 8137558.472 7558346.095 11782788.29 22975564.08 10842111.82 4833394.5 0 0 6416241.785 8655034.211 11983930.92 1803052.013 4092807.672 12588865.03 11580344.47 10259029.78 0 9699407.792 20247128.24 36824254.1 4900210.272 5635308.646 3499654.464 2149922.366 12042253.46 18920551.72 0 0 0 0 0 0 0 0 0 0 4246375.638 2603718.181 2379093.293 1788341.823 3564103.754 1962792.563 10324618.96 8948361.186 3972483.679 3093930.296 3704377.634 2931602.507 81865851.21 87618863.48 151988051 3784886.398 4750792.442 0 0 4438710.559 2929186.211 4719112.678 3707834.963 3350813.884 3657020.166 3842298.574 3015762.787 5963077.612 2908666.37 4333858.798 3657980.563 5426762.174 4045770.213 2259534.428 1556007.101 0 0 0 0 0 0 C08610 Rhodoxanthin M+H Unique NA 563.3923 26.9 2 563.7276_26.7 0 0 0 0 0 0 2058395.09 3135331.329 3210091.126 3086902.964 3674220.09 4686161.736 4164221.429 4653481.449 3900756.759 4325156.569 2504531.639 3386296.838 4662348.367 3400038.233 4559875.289 3279966.256 0 4628748.316 0 0 3377896.688 5654514.52 2458435.18 10800346.32 4008167.376 3062815.593 1171139.804 3030841.653 2754157.981 8828527.769 3344181.804 2140938.464 2579604.266 3412823.238 4000593.912 3526181.208 3058210.712 2641491.212 0 0 0 0 0 0 0 0 0 0 5331799.752 2965323.803 0 1939262.213 4918536.912 3259044.807 3830868.514 3424272.478 4391002.97 2258016.48 2979763.578 5052224.365 4271525.925 3758384.465 5281667.962 2926500.089 7706529.163 4688756.593 0 0 3528836.825 4268842.083 5314519.598 3252043.174 2588837.865 2334868.451 6061514.667 4093150.506 6506760.854 3136166.969 5498383.768 5854383.603 2943190.034 2716405.686 3546434.31 3372635.373 3504639.69 2411585.639 0 0 0 0 0 0 0 0 0 0 2537758.611 4757720.913 2279368.905 2105628.445 4553994.753 7483613.705 8097714.562 4630416.494 3480368.69 3193962.168 4956671.445 5260356.04 5323965.422 2420704.702 4226011.528 5374245.793 4254908.638 2574724.376 0 0 2684097.022 2907642.47 4429936.64 3011885.188 2651811.887 2956179.382 4582195.725 3742420.516 2914935.563 2362240.042 6206676.906 6988396.649 2109832.914 2044557.551 3489188.38 2557324.44 4664194.743 5504215.625 0 0 0 0 0 0 0 0 0 0 4050546.8 3212655.511 3028114.573 1740792.065 3520654.967 2361008.977 9520477.381 8532703.703 4355295.861 2922362.593 3791027.099 2818710.148 0 1951757.735 4835136.083 4293142.307 4293490.461 0 0 3389816.957 3598758.227 6131635.063 3322674.244 4264316.344 3994683.251 4622327.835 3874917.347 7279588.062 2957660.667 4751123.665 4382797.748 4389343.85 3944437.488 3488266.876 1400235.89 0 0 0 0 0 0 - - - - - 563.7276 26.7 4 563.7386_23.9 0 0 0 0 0 0 0 0 255479.3924 0 0 0 0 0 0 0 0 214422.2517 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2548145.145 136867.3152 468374.0618 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 790418.5352 0 1339225.659 0 0 297165.0135 0 0 0 0 698218.0004 0 0 0 0 0 0 2458529.031 0 0 0 0 0 0 0 0 0 0 0 641566.8879 0 0 0 0 0 0 0 0 0 0 0 0 255280.9119 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1613783.358 0 0 0 0 0 463094.8655 0 0 0 0 0 163143.691 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 833567.1565 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247847.2268 0 0 0 0 0 0 709383.7011 0 0 0 0 0 0 0 - - - - - 563.7386 23.9 4 563.8932_28.9 0 467379.4879 0 0 0 0 155061.5916 365684.1817 516097.929 102579.2621 612493.8656 817610.2804 602460.6724 809809.875 583936.9141 2177855.997 361576.885 490275.7938 256988.0269 336869.9333 406242.3245 542646.5358 0 1094832.519 0 0 554520.462 1886129.34 475186.5794 26929851 2063795.111 0 0 384346.0411 353590.9999 17539588.57 168976.3704 437406.1357 403819.9071 871416.0978 521683.0686 437075.5231 356465.5312 229647.9326 0 0 0 0 528526.2192 2372214.148 0 0 0 0 5953168.951 1099916.352 0 2153443.127 2860275.789 2147366.892 1793264.722 1145477.319 1533803.354 6697370.706 1184508.699 3246464.597 1421673.657 0 5296608.454 220517.1282 4164034.166 1323224.206 0 0 2326724.588 2691527.84 3463138.246 646681.3833 0 1301074.761 1784509.065 907159.8856 4194398.734 0 1962539.09 2462530.677 1738120.276 752783.8339 1873989.468 649733.616 1526009.2 0 0 0 0 0 2682075.55 0 0 0 0 0 2225383.353 2924496.133 0 2078360.58 3773125.707 2629863.228 9969525.934 828446.6613 5796951.621 0 3005464.334 2765791.236 2024921.401 1420618.819 3214854.954 3211716.845 2222433.42 228088.8537 0 0 1719057.442 3941699.46 0 0 0 0 1165587.941 33871.98804 1947143.196 0 2816208.531 4328526.778 0 499414.2399 1295913.565 1009128.701 2659657.279 3251560.318 0 0 0 0 800647.8279 447394.4165 0 0 0 0 552313.7218 249065.892 206053.482 302879.9829 654794.5106 294165.6146 19224045.81 25250849.52 988404.211 384965.753 1049054.065 459518.3899 0 402011.1399 1630207.144 970479.8546 1151951.069 0 0 443875.8997 388073.5722 794548.4992 557026.6679 783343.0777 454535.3239 1236962.099 772755.6216 1807187.313 837835.5872 753818.6751 404874.9875 792725.3093 637312.9975 228671.8329 378892.3713 0 0 0 0 407398.6662 0 - - - - - 563.8932 28.9 4 563.9047_26.2 0 0 0 0 0 0 3839964.878 6283024.953 8544361.234 7010022.03 6165513.802 7890423.553 15487688.05 9317425.662 9873422.497 7762690.297 6402117.517 7221728.17 12157491.59 8317845.797 6385242.773 7267369.855 0 9946709.559 0 0 6141022.221 15586128.09 3580527.421 0 12448852.04 6198321.988 0 6498802.328 8437925.454 0 12355351.98 6221222.482 5125618.878 9604796.142 8522332.711 6559570.302 5230270.409 5577548.826 0 0 0 0 0 0 0 0 0 0 14181180.91 6737122.039 0 6046034.874 10311254.49 7394052.865 8165660.86 6303438.452 8827856.883 4320971.706 6957126.896 10665719.35 7477252.798 6682822.106 9750715.374 4333461.701 18108456.79 9035493.34 0 0 5788139.685 9522186.027 9033181.034 6837687.417 7532632.585 6341861.866 9499299.312 6690195.878 12662934.04 8915460.383 8529602.434 8284485.12 6382635.836 4473812.591 7503483.76 5736166.956 6848653.859 8579577.714 0 0 0 0 0 0 0 0 0 0 8145644.477 10042284.84 5009692.564 4599927.699 10176857.95 15261224.42 17852932.41 8707749.364 6684833.433 4645800.829 7590786.607 6814624.832 9447448.773 7202446.24 5386298.269 7990134.821 8615494.027 8167511.606 0 0 7972046.582 8344793.662 8937547.763 6538565.191 6156024.005 6892715.636 10016048.99 9043830.652 6615124.335 7496749.842 12982061.95 13041983.08 6830005.492 5443190.15 6528949.637 7110199.081 8821945.431 9969264.7 0 0 0 0 0 0 0 0 1059365.265 0 8626207.377 6381463.328 5452555.454 5523104.964 8159594.037 4785283.929 0 0 9862870.229 6912565.82 6975474.984 5874844.037 0 6520733.69 11359673.67 8650409.136 11213463.27 0 0 9464087.705 7210075.887 13125693.15 7829054.286 8083778.188 7735781.237 10815997.4 7737859.428 17543218.21 8968523.73 10188592.4 8476957.734 12241352.67 6847127.697 5639038.594 3549334.027 0 0 0 0 0 0 - - - - - 563.9047 26.2 4 564.0048_60.7 4267516.536 0 0 0 2417985.221 1731053.377 1485599.525 1375912.881 1013267.471 1165749.53 2909183.602 1350558.238 2047421.429 1970171.983 2496054.129 1658513.137 1731038.947 1879005.07 1953147.643 3133664.747 1859217.104 1872434.937 2822238.598 1763588.371 2526131.249 2298785.206 1555916.393 1890419.697 1913543.108 0 0 1554388.533 1617182.963 1871517.808 1868731.892 2653130.076 1411640.429 1828117.975 1623642.675 1955939.486 1904720.097 1744771.134 2753664.635 1935764.466 0 0 0 0 0 0 0 0 1183222.493 1980705.35 1706623.262 1340943.157 1329592.826 1570165.642 1511513.741 1646616.614 1741253.984 2315829.603 2047802.082 1876767.605 2205715.328 1274338.062 2487822.311 1503353.191 1936508.348 2047851.263 2055117.175 3045139.858 2850622.138 1026225.322 1890382.092 3266221.79 1372440.306 2699945.799 2518287.547 1708515.945 2199900.905 2018885.257 2269574.539 2299195.399 3758886.014 2220078.89 1521558.686 1205093.011 2131362.413 2040156.948 2032210.06 2943174.963 1892787.849 2375275.617 0 0 0 0 0 0 1689638.469 759986.3787 1585651.851 1384909.719 1367900.739 1698978.809 2138278.965 0 2417063.465 851551.6045 0 1965224.035 2114026.678 2083388.071 2084422.861 2539786.326 2560401.925 2211733.963 2001223.979 2985741.033 1077293.189 2740206.408 2290095.113 1464758.664 1497382.959 2176696.903 2017800.216 1907637.329 2376106.164 2459054.901 2366607.196 1370718.355 1913616.184 1954698.34 3064146.634 1880987.967 2244645.881 2372213.23 0 1749861.937 1363405.54 2566637.243 0 0 0 0 0 0 2641311.008 2555833.512 1695176.905 1272864.338 1146701.871 1582158.397 1390209.318 1819897.216 0 0 0 2457991.418 1722900.585 2286403.837 3072470.56 1261191.677 1137065.218 1783242.68 1915795.525 0 1282708.892 0 1139295.088 0 1771235.6 2344142.372 2528793.595 2490527.738 2404062.623 0 1908981.882 2474556.325 3160645.794 1603021.879 1811970.326 1962842.798 2016878.564 1938759.695 2631385.071 0 0 0 1509593.86 - - - - - 564.0048 60.7 4 564.0154_60.6 0 0 0 0 3524363.971 2866789.641 1124868.44 1310374.88 1910190.417 1270597.357 3480132.728 967676.8696 0 2047190.266 0 1026629.53 1858317.359 1934575.653 1462884.795 0 1882254.895 1428598.546 0 1180123.215 2509081.143 2498888.334 1948049.963 0 639112.7381 0 2626174.937 1598712.426 1707149.319 733155.6834 1440884.163 2459653.553 3258520.099 1624825.012 1250035.002 996896.9429 1253456.615 1190310.032 6992879.989 943937.0409 2444442.906 2836326.954 0 0 0 0 0 0 939366.033 2829530.033 1812318.097 1521282.645 1399771.402 1534439.697 1496792.024 1877187.914 2168734.882 2447271.843 2332560.258 997206.6869 1953643.514 1061238.043 2617387.614 1307459.76 2270422.77 1846119.733 0 0 0 805044.01 1608339.004 1623038.176 980263.1885 1000496.272 1141611.994 1660045.004 2632847.78 967753.2619 2382370.62 1504467.025 2052900.248 5694850.815 2085771.943 2469030.457 1341355.615 2827941.368 1334772.095 3565081.795 2172861.48 1204480.68 0 0 0 0 0 0 0 891871.4632 2884019.852 811418.6761 1073050.108 1221050.568 1643630.134 1199803.579 1743270.171 0 0 1533776.698 1588518.685 3362786.966 1766528.838 1510816.866 1055916.546 1860975.312 1805772.507 672300.7091 1647376.668 0 1389741.991 2145320.024 2015282.673 2851418.057 1183509.102 1586914.26 2618497.147 1260669.936 1573317.185 2600903.133 6609342.609 1448567.87 2165448.172 2287493.847 2668881.173 2008576.592 4457701.919 1248876.51 1167106.208 1961248.974 0 0 0 0 0 0 2145736.966 813290.6941 1229193.736 919642.4373 962220.6572 1480294.716 1940595.611 1803513.001 0 0 2817953.37 891634.1476 2526686.966 2214797.48 0 1274047.315 3044823.199 1442598.809 1540280.411 1159296.161 3796302.145 3266121.782 2819985.485 5211802.495 0 1559939.247 1874457.503 1307541.116 3203167.868 2546500.038 1229280.126 1471414.055 1942740.513 1256960.746 1111777.38 2179547.965 2252374.274 1370913.016 1167313.364 0 0 0 1301288.353 - - - - - 564.0154 60.6 4 564.0615_26.6 0 0 0 0 0 0 2387891.403 2878004.352 2379640.08 2722122.223 1788423.137 3405444.21 4321043.024 3515445.998 3802462.951 3181124.62 3303300.32 2338007.304 4286606.987 3928801.413 2071516.289 4702084.898 0 3715901.292 0 0 2644827.251 4540376.657 0 5614964.719 2275328.264 2147823.762 0 3222967.586 2910281.853 8792409.859 2589360.395 2270542.049 0 3710885.2 3751392.671 2517051.985 2302152.03 0 0 0 0 0 0 0 0 0 0 0 4741439.522 2242297.677 0 3762317.734 4018653.932 2875155.678 3149779.873 3583625.139 4645146.019 0 2507472.221 3953960.251 3873757.195 2371986.699 2558707.459 2159463.48 6216128.375 3728630.49 0 0 3454898.961 3802974.425 5599109.477 1787716.6 4022534.461 1837621.476 3372587.97 1143213.559 4561193.075 4008138.869 5401326.479 3145792.89 2954622.834 2261408.593 2257478.184 1994155.696 1858146.753 4947279.404 0 0 0 0 0 0 0 0 0 0 3724693.845 5155557.441 1248542.697 1737340.365 2800513.22 6079926.798 6834318.75 4035748.44 856923.1249 2306703.381 3432110.96 3917531.646 3496667.208 2648939.67 2783449.59 5178331.813 3284743.666 0 0 0 4119699.854 2360969.429 4277987.507 3539450.591 3365528.708 3438958.177 2440580.916 3656784.531 2323646.318 1448143.175 4570147.319 4452906.448 1505636.962 1580953.202 2862519.907 3236441.796 2954480.228 3179077.416 0 0 0 0 0 0 0 0 0 0 3240270.761 2599547.391 2155698.891 1765416.706 3404802.211 1317851.288 7802056.888 6595475.202 3973206.759 2950560.559 3620690.703 2789244.505 0 2213695.785 3291693.294 4364475.476 4260329.868 0 0 4141534.048 2963125.62 5338470.389 2782475.076 3149885.108 3210526.468 3534301.834 2403358.755 5799029.484 0 3977981.854 3719132.336 4010682.106 2894549.883 2424748.171 1649040.339 0 0 0 0 2093135.262 0 C16154 UDP-L-Ara4FN;Uridine 5-diphospho-beta-(4-deoxy-4-formamido-L-arabinose);UDP-4-deoxy-4-formamido-beta-L-arabinopyranose M+H Unique NA 564.0615 26.6 3 564.2233_39.8 0 0 0 0 0 0 286124.3572 2079406.045 0 0 596737.7171 386941.4994 0 1001875.428 0 0 0 446520.6962 632977.6579 0 0 394787.9361 4160436.313 611376.9326 0 0 0 2899241.514 0 409508.0204 1141648.657 673341.1176 768286.3604 1156865.38 0 6182906.074 0 611807.97 705813.3228 1494864.389 942507.8099 411302.8931 434028.0981 440831.712 0 0 0 0 0 0 0 0 0 0 1790536.033 0 0 659923.4785 0 940174.619 2582033.494 0 0 0 0 0 529302.3103 458674.9623 1870901.1 867176.0114 3124952.689 404687.275 0 0 0 3497682.954 0 0 562051.7227 0 572902.378 958386.6546 4812943.303 1380424.728 1238802.863 3906537.84 625820.5119 8335452.714 0 1863123.876 551972.4409 2170626.62 0 0 0 0 0 0 0 0 0 0 402687.1235 2424867.609 912751.607 343803.6289 4720789.535 2616035.319 4969416.873 0 1947617.54 0 745506.0793 502881.0665 1340222.661 1467793.023 921229.6072 1346177.265 1074873.212 1517351.744 0 0 1284267.638 0 0 2334480.368 430067.427 603397.4048 1123505.532 0 1344499.533 2788401.44 0 190916.6269 664749.6381 706894.6521 1593733.929 0 865259.6014 923719.1545 0 0 0 0 0 0 0 0 0 0 0 552402.1738 0 4361466.513 0 0 0 0 0 0 2263925.676 0 0 0 0 2491103.861 2196486.902 0 0 2604378.587 0 0 427087.5728 1469068.721 0 450140.623 0 0 0 0 0 582548.3816 0 0 772207.6112 0 0 0 0 0 0 - - - - - 564.2233 39.8 4 564.3239_45.4 921201.613 0 1057750.153 1327170.751 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1684043.147 0 0 0 0 1306535.085 4884524.426 2120866.248 3061212.622 1837659.087 1344165.496 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1031686.468 0 0 0 0 0 0 0 2767500.396 3419029.118 2080377.369 3490622.189 1330058.59 1287247.28 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3303413.264 2576745.555 2556024.007 2851346.773 3633906.293 3584259.864 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1742309.482 3448374.054 2075019.469 1482660.947 - - - - - 564.3239 45.4 4 564.3583_33.4 0 3220807.561 0 0 161691.5978 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11468197.82 197363.9723 0 0 0 0 104991557.8 0 0 0 0 0 120554011.5 0 0 0 0 0 0 5163103.069 0 0 0 0 0 2745371.331 20500645.39 0 0 2971588.142 2910033.165 0 22525936.44 0 0 0 0 0 5786253.227 23122801.64 0 0 0 7061226.586 0 0 0 0 0 3528803.577 3195179.944 0 0 0 0 0 0 32683165.81 0 23834526.93 5346607.38 0 65396551.02 0 0 0 0 0 0 7190339.503 6542683.122 0 0 22356701.73 18846536.91 0 6295057.304 9948593.837 9882092.111 7990893.963 0 0 2409272.726 0 0 0 0 0 0 0 3405261.652 0 0 4816490.847 0 0 0 10273705.01 10174884.36 0 0 0 0 0 0 0 0 7392225.164 6259171.29 8686679.582 0 14131214.24 0 4158615.81 0 12222317.81 0 12112395.42 11982268.14 0 0 20743735.83 1896617.175 0 0 0 0 0 0 0 5364307.587 0 0 97966450.76 143941786.4 6160183.359 9689172.545 0 0 20376989.13 13232679.75 21284460.55 0 0 0 0 0 0 2279058.583 0 4540618.98 0 1584506.893 0 0 0 0 0 0 0 0 0 394371.121 644119.1257 0 0 2978883.56 0 C20760 20-Oxo-5-O-beta-mycaminosyltylactone;23-Deoxy-5-O-beta-mycaminosyltylonolide M+H-H2O Unique NA 564.3583 33.4 4 564.3877_29.2 0 0 0 0 0 0 0 0 0 0 845631.3649 1432824.535 0 0 0 0 0 0 0 0 1232818.541 0 423451.2766 0 0 0 0 0 0 0 0 0 583446.8263 0 0 41484648.56 0 0 766798.1449 0 857225.7834 1740252.777 0 563297.0855 0 0 0 0 0 0 0 0 0 0 4487166.4 0 3448848.67 1751271.574 5978359.114 0 0 0 0 2539509.313 0 2346767.92 0 0 0 0 0 1937518.083 0 0 0 0 0 0 0 0 0 0 0 1906212.077 0 0 0 0 0 0 0 6007609.719 0 0 0 0 0 0 0 0 0 0 0 4223818.828 0 1788536.242 2994416.248 0 2794665.898 0 0 0 2677295.187 0 0 0 3345353.857 0 0 0 0 0 0 0 0 0 2411535.994 0 0 0 1952196.509 2341066.991 0 9464454.478 0 5241238.949 0 0 1973674.633 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17143379.73 0 0 0 353159.1954 658893.9677 21980655.71 29349951 43846878.64 0 0 0 0 0 0 0 0 0 0 0 595496.0938 1990400.897 0 457658.1863 0 0 0 0 0 0 0 0 0 0 0 C08610 Rhodoxanthin M_[+2] Unique NA 564.3877 29.2 2 564.4073_26.1 0 0 0 0 0 0 417778.0547 2594405.074 1978912.011 2306768.765 2035555.458 3109913.521 7430697.321 4226104.565 5285635.057 3748826.553 2943653.012 2786376.059 4194373.31 3269990.173 2666568.319 3365684.577 0 4559422.158 0 0 2594954.75 9982937.348 1123965.977 0 5260945.815 1772168.764 0 2013778.245 3643590.933 0 2574982.802 777578.1792 1697301.613 3598199.313 2463299.321 1810886.722 1852006.378 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522754.9487 0 568510.4433 460633.5212 585129.8686 1210963.659 0 0 0 462046.4378 1096207.266 566953.2574 0 395393.5058 296148.6294 405662.4479 0 0 0 366696.4366 0 329822.264 434638.4377 365827.5271 705841.3543 0 468274.3909 359725.925 324397.7392 0 0 0 0 330698.6833 344570.4047 438988.2551 551994.1805 0 0 0 0 0 0 0 0 0 0 159432.8578 354019.118 0 0 439447.7756 202332.1323 0 0 0 0 523218.0001 0 0 0 0 0 358315.4061 0 0 721233.35 0 0 180461.9616 139732.2023 0 0 429030.4569 0 0 637083.511 541819.9208 0 0 0 0 0 0 0 0 0 0 - - - - - 564.4191 25.5 4 564.4805_51.3 3002157.069 27549757.67 12946082.79 16251184.81 1585557.481 2531936.014 0 1034522.46 2097244.069 1353750.965 1310485.029 1192632.639 2277940.886 411709.3216 1942137.392 1138503.12 1332166.026 517419.4038 889340.9541 382376.6771 887649.2118 1383867.19 570810.5856 241364.89 529635.6119 619211.5852 679120.5723 898325.9887 932180.6045 0 4440372.378 511616.1875 319718.1277 1358395.396 709405.8253 0 430020.3662 409539.0196 468482.1307 984679.4125 284675.1395 1303789.705 2309821.161 1534929.261 587369.5206 145383.8854 10738821.65 10309138.46 20693361.65 15443183.73 19666890.12 9059397.335 614889.5475 879870.5444 0 0 897979.245 0 1766136.977 0 0 0 1291762.123 0 743234.6303 0 0 998696.5977 660045.5396 1112283.925 0 3578666.416 660651.9214 0 890013.0325 1674622.409 1220041.416 0 0 558110.9898 811239.5446 0 0 624314.4918 1472989.846 815395.2226 930707.118 771903.2093 0 851038.9172 0 1035496.572 1155390.074 536762.3415 15825798.05 9064342.311 10691499.84 14329210.22 16609107.56 19750664.09 481226.8133 0 470717.4005 0 568329.1965 499804.5944 475811.1779 352698.1935 0 0 1334268.897 0 2749235.021 815284.2486 0 0 0 1192530.257 610623.3346 1236646.334 0 0 0 0 966096.4384 865211.0738 779906.9808 512056.3472 1422976.34 618194.1111 1553383.042 605048.3083 383856.8915 0 2958789.945 603555.341 930541.3219 714263.5267 922516.7911 503293.8886 821236.5063 599583.6443 9543565.45 9857877.264 14865384.09 16737709.04 11853882.61 12511316.65 0 0 0 0 0 0 0 0 2304220.78 0 0 469736.2174 0 0 0 0 0 0 0 0 0 0 259828.165 0 0 0 0 0 0 0 0 3208332.283 3539562.488 0 0 0 0 0 0 11759981.99 11589884.55 17267448.91 923240.6707 - - - - - 564.4805 51.3 4 564.5849_56.5 4192002.352 13355923.69 7787870.262 5291186.844 8983745.599 4439656.088 4391537.791 4362263.288 4881167.952 7039138.558 6146631.159 6037832.968 4731096.746 6089069.127 6535260.352 6565818.9 7494967.128 5223036.461 5720523.633 3970573.219 5127701.36 5442380.013 4867202.501 6733758.606 9203277.391 5208498.351 3882404.762 4389249.957 6023036.32 4931049.535 5715254.798 4794410.824 4464159.912 5768336.451 5247405.294 4670966.858 4275621.533 6179828.328 4885872.07 5246836.605 5846574.926 7204688.136 7235146.959 6475271.526 7342625.138 4143844.118 10687183.82 16301816.94 14603277.85 6474865.223 15712191.37 10760041.05 3280105.711 4989860.825 7660504.366 7370120.243 6416979.53 3962604.768 7996951.331 4625023.867 7990727.909 8450501.192 8595246.747 9955647.461 6789585.083 5682441.864 4470267.227 6088822.692 3576271.848 6522604.835 7303345.195 8452227.493 4448614.418 4456900.66 6142805.635 3810877.287 6735457.432 4322103.549 5503456.805 5441057.965 2440371.038 6667228.504 4846853.711 3311629.754 7300390.818 5650041.804 7230478.322 6055054.702 5485526.589 8115237.143 6979551.453 5092960.536 4752230.112 1019779.74 10723372.1 4867495.505 9947598.434 6978815.48 6367833.499 12694048.93 4076306.281 5565203.814 5070310.119 8950489.813 6020645.345 8334401.118 6102866.898 7570226.677 5919151.799 4710930.169 3987171.43 6181381.25 5058420.37 5578999.472 9583211.862 6694141.727 7859505.225 7403126.614 3332412.964 4732349.058 6636697.404 5296619.567 6150584.244 7009187.096 6988049.493 6293357.705 7020269.621 3621754.608 4672715.911 3741197.164 3615691.683 2743851.268 3739148.373 7340037.429 4446940.948 2841110.455 5303280.074 4707057.29 3486775.755 9199025.78 6836130.354 2533797.005 9527894.896 13976331.55 11600761.95 14792894.55 5493805.996 6183687.199 8568547.857 8006151.943 3485411.226 4868528.186 9138595.912 7544870.262 3400206.577 5303236.172 3345057.43 5248886.012 7679118.394 4978717.884 3394595.754 6332036.092 10356576.66 3082552.264 5712354.551 3351556.431 8040849.855 5243043.441 5628068.308 3550384.445 8091452.5 5294869.758 5386371.142 3266785.048 3544094.427 9609262.053 5106157.271 5454811.242 7597058.754 5576844.311 3914330.754 5560450.333 5172498.957 4705873.653 8343997.009 6236288.246 4454810.312 6592461.502 10141686.06 13773010 5955747.092 - - - - - 564.5849 56.5 4 564.6306_55.4 0 0 0 0 0 0 0 1506618.431 0 0 0 0 0 0 0 0 0 0 0 0 0 1553652.611 0 0 0 0 2302270.667 0 0 0 0 0 2060092.22 0 0 0 0 0 0 1655911.714 0 0 0 0 0 0 0 0 0 539123.0634 0 632121.9937 0 1621087.596 3151407.029 0 1886374.382 2162614.589 0 0 0 0 0 0 0 0 1905486.318 0 0 1456982.559 0 0 0 1233334.062 1531044.351 0 0 0 0 0 0 0 1632104.815 2587566.574 0 0 0 0 1469298.85 0 0 1723428.904 0 1429188.881 0 0 0 0 0 0 1717910.04 0 0 0 0 0 0 0 0 0 0 980073.9039 0 0 0 0 0 0 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5822116.083 4657014.369 3402533.547 9702475.219 6900571.607 4673036.907 7053467.811 0 9880394.448 0 0 6715538.553 14900865.89 2123013.951 7846249.358 12619268 4694225.123 397404.1825 7669061.593 7901054.918 11479154.03 5213045.805 2726529.042 3780699.063 6614713.78 6486111.56 6481221.202 4435920.307 3619576.845 0 0 0 0 0 0 0 0 0 0 8659885.358 4944122.492 0 6476485.029 8348590.989 5004170.717 6268751.425 4258867.874 8567767.632 2453797.457 5100640.157 9351442.966 7296518.07 4927198.852 10552272.63 3014621.858 21533972.88 8439575.226 0 0 4082277.375 7624962.039 4954544.792 4015166.819 5701547.178 3650626.54 8347230.158 5116403.616 8320173.688 4773244.999 6498823 4599923.808 4474107.449 4469971.572 4720060.296 3887863.533 3974770.339 4947880.54 0 0 0 0 0 0 0 0 0 0 4428241.006 6596075.072 4702542.975 5252384.569 9623158.083 13693052.53 17038261.13 6398011.605 4112077.005 2930918.022 5647728.318 7003635.604 8542982.683 4368759.012 8586982.517 8481829.587 6482023.102 4428876.269 0 0 3870747.964 6853040.693 7620990.191 6044308.576 3583610.003 5763864.962 5964610.143 4572516.918 3576736.008 5038627.188 7122659.6 11600400.1 5008729.669 3750762.664 3472924.7 5316030.94 5386864.351 7514497.933 0 0 0 0 0 0 0 0 0 0 5618387.265 4211018.222 4101606.379 3556489.172 4803852.942 2822372.392 9892155.982 14074505.28 5678010.669 4481232.321 6587396.561 4236307.597 0 3699026.226 7705232.826 7264857.135 6060028.358 0 0 5838979.473 4358364.128 11758523.57 5534644.07 6271373.597 5266411.218 8571672.155 4687993.977 17681871.35 5791930.16 6683064.864 7312096.353 11429125.93 5950257.526 3992585.019 2792632.354 0 0 0 0 0 0 - - - - - 564.8937 26.7 4 564.9082_25.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8661874.937 0 0 0 0 0 8446184.147 0 0 0 0 176819.2215 0 0 0 0 0 0 0 0 0 0 0 0 0 3883970.95 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2729145.103 0 0 2186257.719 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3308292.22 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1183802.076 0 0 0 0 0 9907341.036 10524130.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1008278.032 0 0 1978500.886 0 1177776.199 0 0 0 0 0 0 0 0 0 0 0 - - - - - 564.9082 25.8 4 564.9713_65.3 5782417.062 6185897.95 4558744.508 0 3718725.173 5147064.836 4511582.009 5360240.071 6399223.037 6403873.518 4622942.253 11349216.14 4337837.462 6991372.132 2651756.717 4729380.279 3669802.044 0 6733410.305 8590387.5 11953910.13 5190993.552 5072413.881 5546238.522 6191963.569 4171600.989 3694001.823 9070632.098 0 0 9630133.124 0 0 2505274.157 4337164.689 8924744.782 9454823.197 4803399.306 0 5058017.173 5485048.741 0 7503336.81 5700001.257 5352117.11 6459640.404 3853036.561 3892471.281 776044.6537 1796381.985 2204554.767 3911788.521 3503816.119 4590378.942 5892221.867 6815638.908 5923808.777 5146497.145 6085529.1 13573895.42 6237968.71 5147236.981 6960356.214 5272991.72 0 5772413.213 6220847.496 9803115.126 7811497.072 7100786.032 0 0 4839831.168 3212069.089 5749371.776 7492552.916 0 6290411.265 5767975.537 4250160.756 4788204.885 4456971.247 0 6803285.06 3434837.783 10320051.32 6948098.533 3920515.41 6640987.925 5056146.505 4388346.162 6698952.624 6403959.087 5378157.476 3186013.134 4369328.614 1485581.008 2006271.214 3167617.83 2413331.761 3972644.197 4231955.378 7850671.682 3795065.926 0 0 5854769.023 0 6988046.936 10879888.82 0 8810718.287 0 6303679.275 0 6414051.446 4355175.696 7221505.039 7758570.113 6514332.771 4371590.218 3616556.374 9020619.685 0 7251792.903 6498115.9 6295397.943 0 6083830.063 7278096.298 0 0 0 5574932.714 8950359.218 6036025.463 0 4952756.575 6439996.475 0 5848962.071 5571007.776 2871572.116 3282227.528 564241.0969 2620727.265 3034399.26 4417983.923 4356679.657 0 0 0 5419185.065 5784492.439 7800077.971 0 0 0 5374788.368 9084054.529 5168766.28 10543027.75 0 4778022.987 0 6152647.854 5908118.312 3317336.1 3215581.416 4586772.894 0 8108508.88 3593571.804 9961833.78 0 6486444.976 6719563.272 5557103.98 0 6859627.115 9893567.164 0 0 7996314.798 6895752.457 4714477.121 5303477.799 3646168.501 2499998.411 645600.2216 0 - - - - - 564.9713 65.3 4 565.003_64.4 0 0 0 0 5872202.024 10164975.07 11087714.71 13038203.61 13959785.97 10997146.3 12841854.73 12506124.98 8330040.921 19648207.63 6636402.936 15048670.54 12414608.31 6580759.403 12732137.68 15572244.73 18200507.44 19325782.23 9586811.923 15284922.61 12563215.43 13962547.66 0 16047661.46 11176291.46 10245957.14 9705160.785 13346522.86 5943897.936 8798778.148 16182266.44 14699266.81 0 15920044.05 8141543.127 14079239.12 12109209.23 4540353.971 7418831.215 17829424.28 16511520.76 9605595.874 0 0 0 0 0 0 7869013.129 10636377.95 14105224.57 12231797.52 0 13114867.51 11099429.9 17194364.79 13634364.91 14218328.11 17565221.87 8989459.608 8782355.746 13955527.36 12981534.09 13298665.75 19151012.05 13936024.59 8347896.881 5518091.253 7966185.258 8284108.003 0 15855677.12 3225141.783 0 13077844.07 0 11969294.66 16773348.61 13799913.32 8807203.248 14399205.06 0 13797542.67 11190509.49 11067569.13 14906465.89 13170392.79 13175920.51 0 10722643.5 0 0 0 0 0 3600262.096 0 0 18457956.74 11797340.12 8217409.939 9070132.214 0 9553548.764 19774661.19 0 725457.5156 15462238.72 10407210.79 0 0 12330376.43 0 0 0 0 0 12182098.5 13508012.86 9730221.848 11551431.95 18499358.39 16327052.67 9573456.871 0 0 11231765.05 8701678.603 13732769.95 16511173.69 18246436.77 0 9680529.312 12796617.94 9168224.081 5634834.084 0 0 0 0 0 0 0 0 0 6757791.448 7219928.546 0 0 0 0 7708329.729 6454692.486 9162745.316 11083793.36 0 12812594.08 0 0 0 8450095.747 0 16456946.84 8519928.704 0 12875285.43 10125213.55 15457150.61 9237211.409 15604321.23 12982546.15 0 0 0 6864572.572 18337642.58 0 14338957.68 11333811.41 14643563.92 0 0 0 0 0 0 9331505.722 C13742 Adenosine 5-O-(3-thiotriphophate);ATP-gamma-S;Adenosine 5-(gamma-thio)triphosphate M+ACN+H Unique NA 565.003 64.4 4 565.0083_60.9 23717934.69 0 6081763.202 10963648.76 33760257.13 34234548.4 30888973.52 32509766.09 34235399.48 42817591.55 40879785.26 35651547.94 31249682.35 42111911 27585432.89 38790723.25 30272631.84 27130459.59 37712485.4 39385830.95 41323355.78 42955371.25 25658678.28 36001690.08 35672933.48 37106068.18 31146657.94 40755019.22 39636838.33 36885461.44 38271094.01 35556889.74 31230476.3 34256889.95 38993908.38 35927302.53 48124833.89 39111473.72 34161885.66 36124187.68 37530170.17 37125396.15 44505334.48 43136533.94 36740749.87 35258725.32 4709597.322 4065343.949 5273413.334 0 7740166.107 7658612.744 23747693.36 23757683.12 35391555.13 33949390.64 33799669.69 33709359.96 34312119.71 41914952.69 33659805.52 35413320.14 40413335.71 33672684.63 39611564.97 32504553.06 35792663.64 38317770.75 40689924.04 39273949.55 34732652.93 33113117.52 22994371.68 23277946.91 42229130.3 46266545.65 31090989.56 38795635.48 39743400.66 34124812.91 36695317.32 41172567.19 42581387.8 39894229.67 37128058.33 41680537.59 37898011.26 35865350.98 38755068.95 45956400.63 36317671.44 39470946.17 34577808.14 32240499.59 6019025.616 5159630.68 0 7595344.918 11092825.74 10095709.71 23581536.26 23720697.04 40165982.13 32672925.24 33194051.7 34822480.99 40748351.84 36814990.21 43691370.1 22104336.82 12856163.29 36612773.57 39074416.98 38540861.99 34359101.37 34661360.59 36156633.98 43145561.54 38724108.98 41346438.01 22827270.36 23189747.36 41764810.49 33790095.25 33933520.53 40280711.4 37832133.94 33625141.13 44162262.8 39464449.22 41309711.12 33430243.85 39013645.41 38866470.67 46381580.35 44098608.87 42779403.02 40985931.98 47072810.99 34739968.42 31681253.53 31151514.43 9977434.526 10089331.87 4619937.764 0 5604723.69 8755691.892 21990633.32 21269371.41 34801356.33 31250653.05 29553932.89 32232785.78 39648577.34 35564554.59 33375614.87 30021980.35 31501624.14 36414936.15 38767107.76 47341860.15 40525183.99 39188395.37 37468197.67 35603402.74 38114657.58 22095111.26 21369683.57 38792987.67 36662650.32 41286182.85 27125693.94 41288306.3 45126528.25 50545647.96 41873416.93 34395390.2 48524610.1 43331364.04 42579018.97 40250193.03 36703756.04 38659710.65 39445533.83 31587689.47 31708527.66 7648340.901 8373013.904 0 27071323.28 C13742 Adenosine 5-O-(3-thiotriphophate);ATP-gamma-S;Adenosine 5-(gamma-thio)triphosphate M+ACN+H Unique NA 565.0083 60.9 4 565.3949_27.3 0 0 0 0 0 0 0 0 0 3535302.027 0 0 8210644.278 4162192.921 0 1964206.798 1624411.408 5371434.139 8068532.085 3583047.881 0 2618344.859 0 16623571.73 0 0 4120213.781 0 372590.6534 100691750 10614370.27 4505204.084 0 4689244.966 5561855.62 77388591.21 7537364.918 2317773.872 1160912.86 6085997.585 6177235.061 2631231.432 1712164.88 3430217.441 0 0 0 0 0 0 0 0 0 0 17428443.3 5452534.345 0 12161041.2 19773112.87 7307227.202 10186075.73 10595111.47 12769345.44 4121513.423 0 18917548.25 11935938.65 0 13875706.8 4093039.582 36672878.93 13234955.42 0 0 6973669.146 18285915.2 11401835.28 5126355.932 0 0 20275581.75 4536444.858 27068482.78 13319131.13 0 11182945.17 8284627.75 6537585.305 0 0 6573112.216 7214330.029 0 0 0 0 0 0 0 0 0 0 12296779.69 13151070.61 0 7992051.219 18018744.92 41359860.76 0 14657893.55 4477233.435 6562834.899 12492595.19 17913634.8 0 0 15605467.53 0 0 6381821.262 0 0 0 0 9493663.408 0 0 8313550.303 12952056.2 7166227.385 7771341.641 3172373.576 0 23315862.56 3036159.562 0 2134508.77 6284948.377 22958455.3 9168249.571 0 0 0 0 0 0 0 0 0 0 4745459.354 1682113.75 2205370.381 2116201.077 3454753.185 1340865.724 34464037.71 50914700.67 4316580.105 0 4509133.598 0 67330832.63 93950195.06 73564138.47 4360686.111 5211269.946 0 0 4726259.067 2181555.034 0 2764595.355 4060560.514 3819774.341 6498879.84 3937418.259 9267004.53 5724141.583 3860843.502 3514529.266 5048587.824 3118281.02 2714470.014 1853323.082 0 0 0 0 0 625367.2399 - - - - - 565.3949 27.3 4 565.4098_25.7 4270496.822 4454804.956 1540395.706 0 2996176.071 2941042.779 30249465.52 43740555.2 52300015.31 40526278.72 45287193.12 50543942.71 72342241.73 52083741.15 56942062.48 48880893.71 44320444.3 45973779.51 65129310.89 46923782.6 40937603.36 44596723.13 7206019.229 57787175.36 3143461.754 2805401.911 44731332.09 78585735.57 32039793.46 0 69450926.12 37098283.49 10690597.44 44345389.15 45983325.19 7554226.702 49643040.02 33335946.04 38947833.86 48506517.54 49121528.26 40561634.48 40052968.6 39625276.81 2430519.323 2762181.475 0 0 1613192.043 0 0 0 0 0 60098900.38 40892590.27 7378674.978 39775741.48 49176594.62 42745816.89 45951264.18 40109569.24 53164304.08 27561942.42 39751484.74 66291693.06 46395707.16 42306870.99 54245742.24 31231126.05 87876539.22 52831064.56 0 0 38899777.62 52333325.07 53195176.33 37714645.94 43408886.12 33468589.9 52461966.02 41799975.67 64319890.55 48159302.6 54728577.16 51099181.26 42902719.66 34222981.38 40443245.46 37591941.49 38875054.96 47309071.92 0 0 0 0 868520.0805 0 0 0 0 0 44221483.25 53744798.57 33692365.93 30465866.53 55366011.51 77466755.65 86398819.84 49548252.64 37795570.75 32517466.63 49815944.9 50084490.74 54273498.58 40810372.88 40345301.74 53878338.22 50148616.03 46135008.8 0 0 44926229.4 43144594.93 45996621.51 40993908.06 38923089.27 41050415.93 52268926.37 40284242.19 39776691.23 44076464.13 62456754.72 66115028.82 36926169.05 35995231.12 37690534.88 39486221.09 47858286.35 49565057.06 0 0 0 0 725602.6043 6379673.867 0 0 7105330.254 7399511.757 47325032.53 38316402.32 31548588.62 34994689.99 45445297.48 31431007.19 0 0 54799824.02 34865851.52 43633995.63 38941727.13 0 65345645.47 82751501.26 49494984.26 55154156.07 7077037.157 6848616.919 47717539.06 42883261.99 67834755.41 41541463.78 45780712.02 41718777.5 56588561.84 42249458.27 87359802.1 35025473.7 53959519.07 51066732.27 60380404.21 41266447.47 37738105.12 25621159.24 6743162.345 6871467.331 5754817.163 6623452.916 6019987.531 7698221.771 C15968;C16347;C19921 Adonixanthin;4-Ketozeaxanthin;Deinoxanthin;Diadinoxanthin;Diadinoxanthin A M+H-H2O;M+H-H2O;M+H-H2O Multiple NA;NA;NA 565.4098 25.7 4;4;4 565.4288_26.4 6454771.332 0 0 0 7851927.389 7864630.865 3384063.272 0 0 2928308.559 0 0 0 0 0 3704942.22 3531772.276 2875012.433 0 0 0 0 4043687.469 0 4527923.234 3750370.29 0 0 3221461.246 0 0 0 2656403.158 0 0 0 0 0 0 0 0 3429868.843 2833590.06 0 3217226.964 3217808.107 0 0 0 0 0 0 4533125.423 5463999.387 0 0 0 0 0 0 0 3692660.99 0 0 0 0 0 0 3632816.549 0 0 0 3230484.051 3014383.86 3451298.609 0 0 0 0 0 0 0 0 0 0 0 0 2927962.789 0 0 0 0 4301308.258 5354814.867 0 0 0 0 0 0 2378177.132 2041305.648 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2762019.346 2584322.452 0 0 0 0 0 0 0 0 0 0 0 0 5307439.419 0 0 0 0 0 4620375.403 4942469.362 0 0 0 0 0 0 2736346.16 3043073.113 0 4365217.936 0 0 4078840.707 5245671.266 0 0 0 0 0 0 0 0 0 0 0 3914758.043 3731346.768 4439003.231 0 0 1569968.071 0 0 0 0 0 0 0 0 0 0 0 2593443.118 5745864.151 4955978.337 0 0 0 0 C09235;C13493 (-)-Quebrachamine;Quebrachamine;Polidocanol;Nonaethylene glycol monododecyl ether 2M+H;M+H-H2O Multiple InChIKey=FDNDLNFGITWTOZ-UHFFFAOYSA-N;NA 565.4288 26.4 4;4 565.8997_27.1 0 0 0 0 0 0 285173.5173 891451.4895 1339338.08 1237237.073 2066282.937 1362848.188 2265741.856 1335436.624 1111592.947 1657054.797 1798266.625 1771408.802 1890951.407 1461288.75 988520.1879 1767359.233 0 2928004.338 0 0 1421703.649 4618876.187 527128.2192 18220409.54 3292077.833 1669242.064 1178375.039 1522594.343 1756174.864 17384654.08 1919500.835 1225663.581 466680.187 2439575.321 2317253.056 1203842.01 1342954.705 1762374.834 0 0 0 0 0 0 0 0 0 0 4166217.497 0 0 6101388.42 3380659.407 1660711.317 2647040.795 4570405.52 4233930.502 0 0 5092870.909 858426.156 0 3632399.412 0 5327159.215 3368089.075 0 0 1966361.746 4415973.567 3504771.143 0 4118951.576 0 6129723.079 3327710.103 8802796.527 1527142.608 3521286.075 1454554.731 0 1484684.455 1562641.295 2450543.579 1834996.147 841207.7016 0 0 0 0 0 0 0 0 0 0 3530474.355 0 0 2311145.164 2562950.777 7125141.393 6233426.193 2987491.486 0 1869027.726 2848256.447 4811687.799 4569786.232 2331090.78 6252619.62 4402058.213 5210892.866 2446419.381 0 0 489271.7488 4598289.824 1671841.396 0 697420.761 2079262.615 3703080.327 1874771.958 535853.5298 811256.4806 6442166.874 7890028.917 378253.7538 0 2715995.408 2186959.657 3479396.684 3904632.096 0 0 0 0 0 0 0 0 0 0 1991935.454 1544788.103 1166534.814 1182283.905 2327391.176 1017927.506 15079118.27 16148793.45 1630492.049 1120227 2181561.803 1567445.796 0 2112544.561 2143036.868 1711897.185 2172637.961 0 0 2137681.885 1076249.154 2749270.014 1846334.787 1225789.558 1808850.012 2404924.12 1399737.644 3452209.729 1526156.066 1987631.924 1273564.661 2356060.714 1566883.065 1339544.057 993775.2178 0 0 0 0 0 0 - - - - - 565.8997 27.1 4 565.9102_25.9 0 0 0 0 0 0 3582049.354 7067488.665 10170104.21 6930535.188 8600958.147 10577817.68 24949525.71 9981573.124 17393876.91 9524789.847 6743089.467 9715062.489 15589829.32 8029371.67 7278093.128 9167256.869 0 11963275.59 0 0 5707554.096 20242160.28 5969831.948 0 14996747.38 6618877.626 0 8535895.218 9133112.323 0 9275966.923 6339842.704 4332179.445 9172020.131 8824273.393 6419261.27 7519219.495 7447549.059 0 0 0 0 0 0 0 0 0 0 20917173.28 5706124.992 0 6535687.527 9975542.524 7821806.884 9063767.678 6953864.257 9379031.31 3530173.852 8547478.547 14378168.23 9215841.023 7550319.48 11913627.86 5039138.92 20727051.2 10599380.82 0 0 6891746.015 15593847.83 15968299.73 5565813.754 7404622.551 10123128.14 15135013.72 6184784.494 12173959.04 7932883.968 9883340.634 8298850.553 13109781.25 4835273.701 7381486.106 5389796.675 10386039.98 9024533.916 0 0 0 0 0 0 2677916.472 0 0 0 8245470.956 16341131.66 8783910.853 4760263.57 15472746.55 21404277.42 22918406.49 9244459.279 14924046.73 6951032.61 10371552.43 15482258.97 11990545.83 8523707.825 9735044.824 8482630.189 8697956.476 11305877.94 0 0 7106826.851 7124815.218 8131286.586 7412593.574 10028744.23 7253551.568 8045166.727 8964195.719 7631968.401 10925415.04 10940467.23 13051698.58 7027876.83 9190926.047 7947347.379 8395936.926 9281790.55 8606813.748 0 0 0 0 0 0 0 0 0 0 11946837.22 9034976.591 8642567.727 7061435.349 8428570.424 5957283.9 0 0 15095109.05 5670199.648 9566014.074 8548394.133 0 7799321.819 15215788.96 13213469.7 13138536.35 0 0 10998064.82 6196175.462 20942821.73 10620252.45 9589172.313 16174983.97 9252499.649 10946709.11 20984089.23 4972570.707 10260343.34 8293250.632 10576518.75 6277470.283 9255803.457 3560496.576 0 0 0 0 0 0 - - - - - 565.9102 25.9 4 565.9318_26 1820180.763 0 0 0 4008837.479 2259912.657 1988566.939 1330100.714 1125945.161 662894.7392 1238151.622 0 0 1249064.598 2165524.123 1164528.219 0 2929666.692 0 0 0 0 2084575.046 0 1213331.981 1688845.11 0 0 727795.2304 0 0 1280157.511 1312746.199 0 0 0 0 0 930888.3007 0 0 0 1037532.262 798398.6206 991739.3816 1012086.397 0 0 0 0 0 0 724397.284 1512926.203 0 0 1347482.679 0 0 0 1129818.442 1192697.508 0 0 0 2649911.555 0 0 0 1615278.474 0 0 1674322.231 1033948.159 0 0 0 0 0 0 0 0 1853005.379 0 0 1590194.591 1037219.716 0 0 0 0 0 1321708.121 1370596.542 0 0 0 0 0 0 724839.6769 586806.7702 1219648.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1505203.618 1100829.905 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1535407.991 0 0 1615164.731 1762295.043 0 0 0 0 0 0 796164.4332 843149.4394 0 1558317.618 0 737741.546 982161.9085 0 0 0 0 804571.3878 0 0 1866083.822 0 0 0 0 2043309.076 1162139.175 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1277907.71 1376935.292 1305480.132 0 0 0 0 - - - - - 565.9318 26 4 566.0123_60.6 1124845.983 0 0 0 1959815.362 1080876.744 1380150.354 1236190.141 1186685.135 1750864.451 1950190.882 1334877.556 1568091.556 1745905.868 1253915.135 1460898.778 1214240.06 941229.5656 1915643.878 1500333.153 1565164.688 1812074.79 1250412.508 1210964.603 1906062.126 1783943.393 1145309.486 1386307.813 1466024.001 733582.7486 1273574.996 1737325.375 1652512.095 1120571.759 1393103.344 1789706.687 2543929.422 1268694.391 1173564.793 1527183.778 1373274.352 1208780.491 1981020.908 1667053.142 1822600.118 1706802.992 0 0 0 0 4708911.845 0 1038184.109 762682.6506 1092347.997 1365100.271 1368866.836 1379043.46 1233013.031 1793232.584 1706144.97 1310783.337 1416352.52 1422683.234 1837467.607 1262523.954 1595975.31 1358301.011 1288422.928 1616508.261 1246113.212 1346553.155 1062291.69 906998.2102 1625564.324 1835695.66 1137432.928 1489201.203 1770318.951 1333587.517 1298209.409 1397254.689 1616350.825 1959229.254 1743006.183 1626535.916 1736156.743 1460616.083 1529405.28 1984407.217 1378092.88 1512080.965 1242975.453 1422287.447 0 0 0 0 0 0 736487.8116 804981.4814 1772782.433 1112476.314 1289415.09 1695306.07 1594986.195 1185472.136 1694570.013 0 0 1477693.785 1578935.32 1882726.667 1211393.676 1395707.642 1743098.611 1952367.009 1663741.108 1593382.188 556080.7324 838185.4099 1906051.985 1185335.794 1187595.769 1733213.327 1594341.986 1300895.165 2097654.378 1379235.028 1635499.208 1491498.351 1757623.026 1759657.671 2366375.593 1838220.957 1812041.352 1473569.831 1819356.475 909681.1502 1051749.381 1504517.281 0 0 0 0 0 0 905244.6612 968405.6582 1718413.209 1084634.399 1009740.992 1436844.897 1437089.094 1877821.468 1391899.184 1585874.417 1399080.42 1803008.519 1679193.781 2362441.601 1540924.822 1028298.399 962118.4599 1272346.607 1250548.116 1146256.459 991391.6116 1727612.601 1664644.28 1292177.404 723864.6446 2096397.109 1623266.6 2219704.043 1863843.642 1317717.196 2490793.22 1962970.456 1600606.008 1195107.565 1491590.615 1607290.733 1872476.652 1326796.606 1359288.963 0 0 0 1008285.336 C00700 XTP;Xanthosine 5-triphosphate M+ACN+H Unique InChIKey=CAEFEWVYEZABLA-UUOKFMHZSA-N 566.0123 60.6 4 566.2248_44.5 0 0 0 0 0 0 217713.9221 168536.7182 220553.785 0 541960.6147 0 770320.1709 409829.0358 922356.8394 200732.804 405125.5655 280298.7314 377510.8695 0 278977.8769 588898.6385 523825.8226 140239.1747 0 0 186862.0182 832065.968 587919.4023 0 499594.2609 592727.7167 599095.3444 277242.5708 316046.2982 0 384781.5303 772744.1564 838162.2192 229334.1233 125682.8199 177855.0144 446909.38 292781.7906 0 0 0 0 0 0 0 0 1193725.278 402418.1697 227775.0176 263449.5213 1255209.547 417832.9505 979227.2027 456970.8156 803155.6198 121486.9904 0 424082.6045 334646.8059 327729.4923 273952.1235 455116.4236 327989.8129 287881.2344 390270.3337 274006.6183 101282.3503 98518.79647 308353.2519 449317.626 331105.8188 579883.291 344902.8091 398757.4117 529803.3367 813395.157 302136.9221 346777.9798 251257.9719 736801.7093 252550.1656 574018.6291 430992.4691 520749.7479 276621.1934 243975.6607 472310.911 239272.2482 0 561099.8287 0 0 0 0 34396.18469 36962.6871 400228.8789 366318.4282 334064.3752 738132.22 642272.6382 236341.2115 0 0 870370.5396 196215.5952 199333.7523 159851.7331 419010.5865 952743.7965 288013.5794 556535.3276 364940.1877 322309.364 52477.12246 32958.44151 1058243.893 450679.649 749460.3172 378717.2156 738287.4289 481557.2538 674114.8321 435512.5518 379933.7951 1029922.754 157667.5177 281441.7561 541996.5933 619958.0468 951183.8218 573530.3409 550666.4248 336847.7398 178977.732 108893.9354 0 0 0 0 0 0 162818.179 222697.0272 405914.1353 641865.2353 271052.1417 502959.3237 152582.9954 445380.6241 0 0 463282.0263 658646.0977 560263.5477 209924.0048 0 0 0 540982.3393 154588.507 232751.8209 195610.5937 248712.9702 667709.8078 586099.2776 199511.9683 231490.5061 330561.0137 1123806.312 341379.8118 179964.4194 540776.4826 533326.3781 430829.8765 326986.4633 405253.0592 555856.0203 1323079.893 241961.9652 218585.9051 0 0 0 0 C09464 Ipecoside M+H Unique NA 566.2248 44.5 3 566.321_45.8 12227152.95 3845496.247 6464403.981 6028487.077 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 52978951.58 0 0 0 0 0 30064685.19 0 0 0 0 0 0 0 0 0 0 15470106.72 15890233.4 21849248.45 14924295.67 21780166.57 25584849.89 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25132761.62 25368350.1 14415057.57 8400822.692 20973086.38 25652643.51 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22237103.47 19775013.4 11890758.92 12472051.45 17006624.95 16384953.28 0 0 0 0 0 0 0 0 34667024.67 58262859.5 0 0 0 0 0 0 2135112.875 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15286229.47 16236125.28 11961621.57 29429747.57 C09948 Kolanone M+ACN+Na Unique NA 566.321 45.8 4 566.3983_27.1 0 12774532.38 0 0 0 0 3285620.988 5173390.229 5334092.273 5594060.342 5771764.4 7569983.197 9221225.126 6849711.165 5272690.257 5910359.95 4675390.57 6056665.265 8884035.98 6429689.822 5792549.21 6302962.903 1552006.409 8082009.636 0 0 5900680.751 13890240.12 4433725.456 40879785.21 7225627.989 5746042.743 2311820.312 5634284.137 7306898.783 35756320.49 5880372.998 4755708.949 4640058.739 7306017.774 5933226.404 5929318.137 5313981.736 5847890.931 0 0 0 0 0 0 0 0 0 0 13819765.74 2953702.886 0 7542246.659 11036463.92 4860106.856 6248498.66 4220785.164 12667367.08 1987701.292 8039225.707 16340352.25 13216144.73 4136824.167 9723978.919 3370408.738 29620437.02 13891399.22 0 0 9590208.034 11910168.54 9911245.401 3200617.226 7577812.454 2494755.137 7681274.778 4486166.742 16558717.76 5632692.321 11321825.7 4175827.867 7194831.632 5392074.533 4843212.189 4230527.986 3902207.028 9245048.871 0 0 0 0 0 0 0 0 0 0 6249917.092 9473890.551 2872719.868 3745596.489 9491318.509 15805193.65 15284941.51 8973638.971 6242060.928 3798730.058 6170421.181 11347995.68 8469323.762 3380152.674 21609235.34 36732278.31 7614937.076 5862715.074 0 0 5183739.964 7092959.781 6321103.146 3773629.653 4622214.114 6493895.626 4737627.918 3002545.976 4002634.65 8451713.766 8618071.653 11586621.2 2183778.643 6847369.797 9249202.915 4543216.144 5592592.082 7429293.332 0 0 0 0 0 0 0 0 0 0 8019772.347 4745132.328 3846907.46 4344717.655 6911966.49 3508190.296 36054734.21 15785262.13 6392675.695 3842687.532 9152570.812 6751206.047 14643197.7 24444177.32 28663218.85 9961942.805 15119424.31 0 0 5391987.473 8595291.261 7685918.039 4841240.392 6078629.375 5677952.731 6410635.489 5365507.231 9317480.392 5169153.964 6351705.072 5444113.051 6563558.208 4973535.415 4140267.892 3083656.516 0 0 0 0 0 0 - - - - - 566.3983 27.1 4 566.4137_25.9 0 0 0 0 0 0 5706547.246 10008587.85 7967482.278 7152844.896 9427422.504 8049048.943 10849808.46 9012699.821 10381971.45 7919270.953 7756455.925 8688078.972 10524840.2 8658631.797 6390012.241 6433598.137 2948982.529 0 0 0 10600131.29 12531639.84 6343954.676 0 0 4991225.571 0 6696755.98 5966297.199 0 9464513.284 4873356.211 7110889.861 8394754.919 6874484.24 5632578.544 7323520.32 6718690.768 0 0 0 0 0 0 0 0 67297.08893 219929.1173 10884040.02 8497373.463 1465264.883 6050711.423 8678094.597 8547192.845 7473451.971 7066798.002 9746767.379 4965042.115 6916445.113 9585276.463 9827051.436 6763007.264 8662757.135 6489761.823 15944185.52 7184765.525 0 488943.7046 7036974.742 10078184.04 9184925.203 5553296.151 8268563.149 6663240.453 8951534.083 5212493.398 11682587.89 7418439.216 11266858.86 7908910.759 7226052.459 5778942.464 8479658.851 8009596.024 7724952.512 6306791.981 0 210404.5098 0 0 0 0 0 0 0 0 8099292.434 8886726.942 5796065.338 5669797.051 9877536.427 12663241.39 15546056.74 7749039.747 6075754.142 7261657.544 9395076.028 7814276.995 10568225.07 7862196.214 7390290.984 9220279.765 9980518.703 8985653.181 0 0 6816153.34 7362041.847 8958387.396 8541699.765 7680968.345 8083787.913 8376101.899 8918975.339 5780333.708 7641584.845 11440889.09 11257460.36 7600571.605 6646151.888 6457307.15 9068513.847 9558001.842 7610172.65 0 0 0 0 0 0 0 0 1721643.918 1829971.713 8770552.004 7270101.436 6195478.455 6247409.318 8551543.994 7211398.584 0 0 10235632.69 6596530.144 7530652.045 6674819.988 20692094.73 0 0 7733176.923 10546958.2 1784274.304 0 8492433.877 7939041.949 12047754.64 6871519.853 8712614.831 7885853.503 9837461.505 7248871.146 12837216.6 0 8997129.552 9553328.186 10736575.2 6682979.918 6317921.549 5472288.62 1545735.468 1597749.403 1899885.586 0 0 1990405.398 - - - - - 566.4137 25.9 4 566.4313_25.4 7835308.009 0 0 0 2329253.521 2101276.381 0 0 0 1221189.075 0 0 0 0 0 0 0 0 0 0 0 0 1077268.896 0 1266153.69 706906.6202 0 0 0 0 0 0 0 0 0 0 0 1020891.313 487893.0552 0 720287.955 356357.6944 0 0 932175.7152 1005173.949 0 0 0 0 0 0 1691713.463 2239825.596 0 0 0 0 0 0 0 0 0 2168970.603 0 0 0 0 0 0 0 0 910393.4554 990170.6559 0 0 0 0 0 0 0 0 0 0 3147353.856 0 0 0 0 305310.0204 0 0 1879219.93 2496854.683 0 0 0 0 0 0 1429810.782 1578226.269 0 0 0 623133.4111 0 0 0 0 0 680710.0554 0 1533544.614 0 0 0 0 0 0 1744298.519 1193428.87 0 0 0 0 0 1066365.997 0 0 0 0 0 0 0 0 0 0 0 0 2351419.081 2266942.066 0 0 0 0 0 0 989140.1082 1005513.09 0 1011957.302 0 892051.2033 862243.2814 0 0 0 0 0 0 0 7833366.076 5059989.078 0 0 0 1012902.406 1092290.526 0 0 0 0 0 0 815014.6419 0 0 0 0 0 0 0 0 736926.7921 1069377.312 1163733.34 0 0 0 422918.3774 C05800 2-Hexaprenylphenol M+ACN+Na Unique NA 566.4313 25.4 4 566.477_50.3 514019.3808 4244779.772 3371471.887 3506601.995 0 63111.16909 0 608671.167 0 0 0 0 396022.4831 0 0 0 0 789893.9907 0 551274.2136 0 0 718590.8052 0 0 0 0 0 502958.0712 0 0 0 0 0 0 0 0 841291.2965 420870.0871 0 0 158801.3977 0 0 0 0 3729538.718 3691385.733 5660680.031 4460288.789 3157789.836 4372612.01 0 0 428043.7859 0 0 0 0 0 0 0 0 0 243130.1937 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 723982.5302 0 0 0 0 0 0 0 0 2006880.483 2754080.138 3627108.653 2811969.155 2083128.595 2294500.728 434641.8455 503706.0824 0 0 0 6101610.217 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 838174.315 0 0 0 0 0 435693.3306 0 0 0 0 0 0 0 0 0 0 0 0 550320.3349 0 1818262.159 1813558.723 2713191.53 3047020.397 2161295.247 2045004.535 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2596564.95 3167994.715 3726605.892 2225607.65 - - - - - 566.477 50.3 4 566.581_56.7 3451126.523 13297977.86 7713640.007 7899714.967 2352619.173 2618092.279 2456943.99 2686870.79 2317820.54 3059613.579 2592963.703 2471053.83 2306193.304 2181816.885 2589661.273 2767744.795 2832403.19 2308539.306 2626459.906 3197545.935 2303215.464 2806086.091 4054531.793 2515273.083 3676139.502 3156014.617 2109238.566 2344214.291 2815719.322 3017243.806 2409263.008 2376890.667 2525147.402 2529144.191 2625124.075 1975799.519 1871149.898 2532867.775 2401586.099 2609882.879 2506990.029 2825167.776 2935660.027 2512304.236 4230797.523 2853419.786 4602735.045 8072644.651 5804305.247 6837603.172 9932353.723 10426339.56 2471518.034 3020443.718 2459410.414 2432039.98 2326169.735 2380821.338 2524840.637 1550379.883 2549706.665 4751742.724 3153637.52 2567612.02 1994889.493 2230336.563 3488149.254 4099451.7 2614776.337 2461122.905 4341305.401 2746076.624 2816746.052 1843950.913 3119761.216 2729902.71 2941048.266 2707243.372 2889642.616 3097155.736 2055863.948 2936976.985 1523453.779 2480053.062 3962497.798 2563553.207 2806749.373 2446971.166 3443751.154 1920984.085 3244738.652 2439171.702 2903277.715 2083464.276 5166171.038 5113364.577 6842316.762 7291974.481 8578435.44 9060034.15 1763729.538 2480357.276 2657386.24 4370683.319 2637401.84 3562300.1 1409843.116 3418657.304 1413210.983 1216871.897 4049084.721 2520973.337 4196359.299 2290233.923 2917002.147 2050023.681 2703983.877 3297626.715 3057737.166 4012089.088 2357982.438 1673749.813 1309893.314 3248504.647 2105770.278 2766476.78 3658329.142 5704465.922 5007249.721 3250725.614 4664955.638 2720523.663 3722193.313 1912078.184 3356799.914 1503889.264 2394646.022 1915404.154 3156720.581 2561766.385 2253546.454 4318822.632 6515388.061 5430375.745 4740303.682 11395979.91 4764129.163 6089762.929 1484514.564 1046027.562 4161480.731 1663937.725 5122615.234 4281615.638 4237779.023 4075446.468 4047899.678 4992941.17 2779594.369 2522830.721 2279695.017 5343496.551 3354225.556 2971634.354 3065051.45 1230788.3 3879875.338 1464996.008 1943915.085 3993225.335 5465948.341 1218538.057 1634539.328 3403859.557 1928267.208 5357387.488 2915465.202 1857906.719 6215277.711 1676602.889 2380677.949 4396398.581 1759855.282 1116097.434 2435402.07 2425021.849 2885899.916 4995138.353 5342712.172 5565768.804 936371.5707 - - - - - 566.581 56.7 4 566.6698_55.9 12768398.97 13424317.55 12302116.98 12087348.52 17359599.34 18102894.02 20962575.95 22377951.85 20990452.91 20428251.9 19280401 20871296.84 19470144.34 19556213.02 22280058.45 19641558.72 21058296.74 21327955.24 23620130.27 22567880.49 19358033.18 23402153.28 18789269.25 22295922.08 19323762.7 19304130.65 21283154.87 19812801.73 20787072.26 21607441.21 21411101.15 21539940.48 19651341.43 22246088.64 21790386.27 31433234.05 21640398.31 20390765.93 21472268.03 22651145.74 20995722.33 20856019.29 20661748.09 21370579.03 19272029.46 20596740.19 13728211.07 14384271.53 12866725.96 12366676.26 12766618.83 13313158.25 19932873.56 19686254.94 23151788.44 21967321.65 20878207.41 22265365.43 23748198.03 21210492.02 23947061.61 23644153.81 24105734.3 29840825.16 19846115.16 20374989.78 19839240.82 20519034.35 19999805.37 20824075.16 21992291.88 20730901.37 17372873.5 18075390.04 20522655.1 20857602.86 22562842.11 20593236.44 21035655.91 21908655.59 20577319.92 20574273.54 20545912.49 20493777.84 22501269.33 19792272.22 21292362.16 21456778.61 20900139.74 20456239.5 21913897.99 20255211.7 18582847.63 18398046.57 12670389.28 11802705.3 11213100.98 10012198.82 11680271.52 11699758.96 18000833.01 17850006.84 21920142.64 22980339.7 21100475.23 23335123.24 23918534.17 25203542.82 25439374.05 17820331.34 21025732.86 21051944.98 22951026.95 22376462.65 22141615.81 21156903.78 22636915.7 21360793.31 22318390.6 21755840.68 17633797.3 19439165.41 22007004.71 22941381.6 20478178.69 18420717.86 22626207.41 21493124.29 19992275.28 19365542.39 20498522.69 21641498.24 21411790.06 22322805.52 20691945.29 21088034.89 20734634.92 20770660.91 21306888.03 21528632.56 19560212.17 19156789.84 10789373.69 11342864.18 10616560.38 10572357.52 12352570.81 12592246.4 17844477 19885164.25 21703077.95 22861219.59 21113246.27 22304119.58 20620622.02 22462453.13 22170830.85 27327794.5 21246208.38 20616496.13 21377511.44 20347732.55 18428483.43 19863640.79 20393470.6 20716019.71 22739374.92 17737335.97 18169444.94 21580863.2 21833593.19 22297668.08 20116043.8 20105080.56 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1426438.931 1598927.839 746597.1325 526514.6576 0 4145689.734 0 0 0 0 0 0 459047.3025 943816.1301 0 0 2063728.536 0 0 0 0 0 174762.2377 1287710.63 817781.4473 0 621502.2624 433233.1746 798812.4099 0 0 0 0 0 0 0 0 0 0 0 1495285.298 0 2073432.303 0 1852304.209 2027604.561 1778800.112 936521.2815 934429.2925 0 0 0 1293012.859 1013213.667 1057480.224 1524429.168 0 0 0 0 2475066.436 1048220.657 0 749144.2903 335062.3025 0 2890992.358 0 391967.5256 1199508.237 0 0 0 0 3371298.113 1275485.946 0 1040893.492 0 0 0 0 0 0 0 0 37450.81225 0 1166752.983 664088.055 388646.027 0 0 0 0 0 0 0 0 0 0 0 0 0 4126616.299 2177299.429 273330.3652 0 0 473040.2989 0 0 0 0 0 1043677.595 428498.0197 543291.6457 847676.6511 414338.0199 560577.3314 0 1670743.213 407525.1898 0 0 0 0 0 0 0 0 0 0 682268.5321 737703.8265 1231980.079 0 0 1464751.139 0 1435511.123 9388180.117 0 1038177.068 1002017.485 710733.8433 973004.9898 0 0 0 823767.8798 770410.4507 0 0 739708.7106 827191.6978 783671.7732 0 0 884098.6932 828952.1735 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9668853.535 21695755.52 9896904.436 8909362.241 0 0 3317232.065 8693760.879 9571140.385 6459985.868 5829291.562 2902434.992 8973108.516 8224315.723 7560832.443 6207044.575 18814595.84 20202482.7 3181700.753 4010968.014 7662047.666 7219666.967 9522936.339 12556942.92 0 0 0 0 0 0 0 0 0 0 9924195.505 4394285.831 3466444.111 3796414.065 5781928.256 3339930.045 29659438.7 35565564.46 11265616.5 4372649.352 8897545.978 7592155.376 0 3102612.513 10385644.93 7309184.923 10509090.93 0 0 6870014.482 5859828.372 12321699.65 6169080.548 6477864.431 6768570.039 8447075.353 6999455.99 15158051.21 0 8823816.26 7716373.034 10222431.47 6222851.449 0 1968083.413 0 0 0 0 0 0 - - - - - 566.9013 27.4 4 566.9783_64.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2780054.662 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 830112.7375 0 0 1434958.212 1416476.879 2368805.091 1706834.651 0 1142662.722 4353506.893 2111994.514 1187591.172 0 0 0 0 0 0 0 1011215.478 0 0 0 0 0 0 1593462.227 0 1554025.894 1159515.18 874808.1858 1365462.264 556191.9042 1181422.518 1192132.214 0 0 559942.1208 940367.6526 0 0 712032.0254 0 924647.6589 0 0 0 602283.612 0 1379811.105 1289419.84 591256.6362 1091223.214 0 1989922.734 0 0 0 0 0 0 1283159.39 0 548524.642 0 0 1631810.54 492657.6852 1182599.972 1772430.041 1088071.321 276480.2012 0 0 0 0 1277751.18 0 1452255.662 0 1784767.363 1104608.807 259409.0192 1124806.976 1371383.589 1515940.612 0 890115.7529 705119.276 0 966543.6869 1015714.727 702543.8629 1337566.175 748880.7922 1010515.264 1237595.663 1313187.561 0 0 2165886.964 0 - - - - - 566.9783 64.8 4 566.9785_194.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 506217.5019 0 0 0 1149896.453 190612.0838 161579.8853 0 0 0 0 0 0 0 0 0 0 0 0 767117.2501 339466.2114 463993.4974 0 0 479965.7243 0 365689.7744 0 671669.727 494932.6584 0 0 65939.15816 0 0 0 0 273503.5505 685392.9892 779559.7684 0 905773.312 268574.0119 635116.956 0 795373.5592 547938.3496 444273.479 0 0 882108.9586 0 842480.0412 0 0 0 0 0 0 0 0 605745.7995 0 26152.8424 0 0 999498.3469 539500.6068 478938.3568 344732.0329 464187.1146 560899.9443 726048.5845 0 440073.2316 0 766765.7632 737122.5693 0 0 0 1132640.16 964872.1686 272105.088 499812.6179 481283.7552 710185.5933 0 770405.2587 0 327036.6588 572896.4381 437920.3756 590441.7698 642768.7783 679545.5154 396168.6945 181324.3143 0 0 0 0 - - - - - 566.9785 194.7 4 567.0053_60.6 7424226.823 200486.5282 1044721.737 1058654.771 12111225.94 10401598.97 9814894.134 9898114.372 11196158.29 12834859.54 13578075.31 10761296.62 12151119.65 14173850.43 9343697.554 12135891.09 9223107.931 9154055.217 12630046.94 12195876.76 12493033.64 12581736.21 8673882.925 11628644.62 11662333.42 10587955.53 9900577.487 11180283.26 11895535.47 11500177.24 11329767.6 12138153.4 10037433.38 15429381.08 12021892.44 13221371.61 14976939.48 11870345.96 10883011.72 11879371.87 11622579.3 11860197.8 13958873.15 13352221.46 11808684.21 11190451.18 1335427.237 794229.9431 0 0 0 0 6651357.185 5581045.55 10328184.76 10101239.65 9602403.005 9775108.341 9965492.024 13750211.48 10064073.3 10714928.15 12364090.16 10565981.74 12489110.54 9837748.991 11534890.03 12562766.44 12202504.16 12241517.98 10414162.38 11024610.58 5843730.103 5484645.014 13076093.41 15048458.24 10492214.29 11224562.53 12551453.86 10172293.78 10834291.31 12198924.99 17611698.3 12741304.5 11835082.14 14213627.95 12266871.38 10998976.18 11971222.32 14480646.44 10468781.16 14083724.72 9997230.807 9466853.754 0 0 0 0 920270.9022 1247823.548 6850161.028 6699726.173 13317739.44 10382298.93 11149817.69 11331326.12 12619382.57 11355239.61 13725656.07 7497275.849 3470060.464 10628380.54 12396712.54 12419359.95 10534108.17 11020980.39 12633424.99 10604277.81 13081230.64 12747539.16 6273847.271 6663218.402 13691401.63 10269884.02 10883698.2 12389367.17 12040516.49 10161017.32 14547704.24 11991706.58 13071298.05 11137087.77 14986615.28 12716942.3 15415898.11 12888503.03 14134794.52 13083449.8 12421515.42 11077338.23 10328371.8 10079212.94 984418.6367 1668340.749 0 0 3015577.694 3116700.53 7240038.946 7480567.429 11792216.28 10431947.21 10346257.28 10438975.46 11615865.76 10637488.35 10354509.35 9737754.31 10063692.24 10826940.36 12416142.87 13839082.15 16122106.06 17369862.11 11254073.03 11173626.56 11400238.39 7382303.551 7421625.767 11432311.31 11651635.64 11653007.53 8395332.623 12311629.04 13765361.68 16017040.01 12361653.64 12677778.13 13550839.39 13010578.72 12947795.75 11806165.31 11383115.16 11911670.26 12296200.38 9809908.105 9835788.654 2825144.396 3603705.478 0 7811616.668 - - - - - 567.0053 60.6 4 567.0554_26.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1344413.146 668179.0891 0 0 294079.5576 0 0 0 0 0 4527614.944 0 0 0 0 0 5662963.29 0 0 0 0 379025.7732 0 0 0 0 0 105467.9116 0 0 0 0 0 0 0 1914289.746 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 943643.5913 0 0 0 0 743190.5342 0 0 0 0 0 0 0 0 1776775.885 0 0 0 0 0 0 0 0 0 0 0 1563101.703 2790899.63 0 0 0 0 0 0 0 0 1508916.172 1521510.385 3396570.237 0 0 0 0 0 647988.3784 0 0 0 1952596.655 0 0 0 330365.2698 0 962566.1377 0 0 782347.6458 0 0 0 0 0 504344.0937 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1409596.548 390795.7486 792491.3897 0 0 0 5712680.133 6421067.121 0 0 0 0 0 0 0 619631.2431 328728.5374 0 0 0 0 0 391534.7315 0 0 0 906992.7087 1713818.7 304834.3508 0 0 839513.8411 451968.4662 0 0 0 0 0 0 0 0 C18694 Brodifacoum M+2Na-H Unique NA 567.0554 26.1 4 567.2036_78.7 744124.4484 0 0 0 1175679.526 775867.4928 0 0 2105668.005 1186275.047 1381280.671 3791896.981 3549607.248 826652.1143 0 3206878.064 1853547.66 0 0 945679.7968 1035671.643 1647999.225 2081770.369 1470810.386 411909.2679 0 2935702.454 1022210.172 2989021.648 1434357.155 2195876.003 642347.8386 2506008.773 2321136.128 1206359.587 1871833.319 2150809.8 3303279.688 1063709.667 1805407.117 3207613.143 3728573.925 769278.7471 1902240.227 508387.7089 765689.9748 0 3212986.904 0 0 0 0 0 0 0 0 451809.9181 515322.9005 0 3022666.525 0 929982.1114 2485504.416 1418069.79 991775.744 656481.8276 0 1981419.469 1435877.369 2860918.752 525687.189 0 0 0 1360005.737 2084550.652 1115364.17 958589.0418 0 1187235.469 1044352.934 1555382.823 1598868.787 4115489.042 788836.7316 6010419.201 1135304.293 547366.4016 683803.8904 1419365.108 1635454.321 1336830.125 398098.0423 624885.3884 0 0 0 0 0 0 0 0 686131.9848 0 3802743.992 323596.1918 1386107.513 0 1450121.674 1583760.546 3437718.382 350006.8456 628347.101 1491145.885 862582.9927 1844432.185 587068.9474 1105892.008 1370237.72 1447135.298 0 0 1632218.936 1501987.863 3541381.646 1007282.369 1194393.824 891060.3216 3621032.592 4061557.158 981284.964 1581144.688 2528783.69 1032566.554 4601632.573 892176.3232 487791.1123 1191610.631 1618091.614 1115466.135 0 0 0 0 0 0 0 0 0 0 0 0 285435.4369 966556.8947 1194583.636 1058217.78 1188618.279 2309348.146 1194080.46 2121699.349 989909.8651 3298057.373 1078352.474 2160319.256 1331029.003 972700.9308 920874.3242 0 0 1304283.184 1412071.541 2692918.081 357705.8315 1549529.129 2378728.135 3013393.187 1157222.404 1255242.386 2869755.915 1148523.463 2828079.247 1897710.343 1276463.824 1287153.76 2743595.743 354190.3432 263856.2008 0 0 0 836438.3509 C04547;C09014;C09644;C10340;C10372;C10540;C16225;C18133 12-Bis(4-hydroxy-3-methoxyphenyl)ethylene;5-O-Methylalloptaeroxylin;Perforatin A;26-Dihydroxy-4-methoxydihydrochalcone;Eleutherin;9-Methoxy-alpha-lapachone;Vestitol;(-)-Vestitol;Deoxyshikonin 2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na Multiple InChIKey=KQPXJFAYGYIGRU-ARJAWSKDSA-N;NA;InChIKey=MDMCODCJMHTFIZ-UHFFFAOYSA-N;NA;NA;NA;NA;NA 567.2036 78.7 4;4;4;4;4;4;4;4 567.2272_44.6 0 0 0 0 0 0 325624.9206 377681.4921 0 0 0 0 0 0 0 0 0 368317.0051 0 0 0 0 1232122.139 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233153.4243 1064164.947 356055.6758 450506.2896 0 0 0 1801972.713 0 0 665770.6738 0 413661.4259 494039.8871 1210829.889 0 0 1079583.273 746390.2566 0 96970.72052 0 557992.6934 352197.9077 559770.1241 682243.9511 0 0 402399.1717 0 0 0 0 0 950289.8835 0 0 266049.701 0 0 0 0 0 0 0 0 1540264.519 0 0 1174847.033 168751.585 0 344305.1731 0 0 0 0 0 0 0 0 0 0 0 0 958556.6833 0 0 466209.1579 0 0 0 0 545812.6373 479238.3612 0 0 0 0 0 0 0 976869.2969 308183.6372 0 0 152637.3537 0 0 0 0 0 0 0 0 327006.836 32684.9038 1541833.758 752961.8367 408463.5748 239084.6012 0 0 0 0 1740681.37 889321.5873 0 0 0 0 0 610072.4146 443761.022 70762.83186 67524.34182 0 663079.7209 0 0 0 0 0 0 0 0 0 0 0 0 0 649915.5021 0 0 0 0 0 0 C12405 100-1 M+H Unique NA 567.2272 44.6 3 567.3223_47.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12274480.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1297518.566 2101308.056 1097143.364 0 2518978.864 3566347.479 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5872041.947 2139848.241 0 1472813.621 3095522.407 5349409.822 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2810515.054 3110910.085 1670024.587 0 1150003.612 1057019.795 0 0 0 0 0 0 0 0 7162201.157 16288406.03 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2147424.566 3008695.045 302746.8768 5687076.5 C10817;C15760 Protoverine;Pederin M+ACN+H;M+ACN+Na Multiple NA;NA 567.3223 47.4 4;4 567.3864_57.4 12049706.5 4605463.935 7406836.518 6567974.181 8438227.959 6031560.601 7328125.931 7412682.018 5677491.155 5285551.137 7555613.919 9267355.948 5925205.629 6185473.686 7233377.888 4871772.876 10662532.09 8950084.667 7464101.965 6934003.136 6073034.047 6715437.212 8937928.841 7441646.594 7065247.532 6165200.625 7595013.111 7050543.776 6316569.272 64085991.15 7552538.983 9292434.936 11828547.23 9288749.856 7519023.017 53612398.51 7297550.995 6195208.5 7064049.368 6556085.468 8959214.461 6597560.778 6411111.45 7386603.28 6172100.135 5631516.155 5709803.369 5454800.943 3219107.628 0 0 0 5950869.195 7189660.799 10348006.8 6209478.011 29730574.76 16689093.09 8317765.315 6175136.143 19541017.59 18171086.39 13350833.04 21850368.87 20921983.71 15031923.17 13473906.71 6843704.447 19345330.32 10117548.99 24848247.52 14921175.73 5377750.92 6400605.402 8942531.866 15942834.51 11878857.82 13171815.99 16077624.65 10183815.32 11498407.17 5713530.141 9163951.861 0 17375716.33 4985174.499 11150370.45 8364292.864 10108451.25 9103740.256 8654554.318 16864876.36 3428480.619 1397895.927 0 0 0 0 0 256618.0506 6095659.249 6728343.347 13070284.6 12264064.43 6828762.454 18812640.71 22084653.75 13235704.55 32698250.86 8478214.543 13681284.58 15493683.8 12101467.09 21218567.86 15882318.86 12360486.21 14144709.77 26459036.36 6801460.31 7829362.338 7161914.865 7712944.189 8460033.195 17597675.42 17401293.15 731894.8338 6534775.437 8484145.441 7270978.663 10321026.13 11271610.78 11158267.88 8894828.01 16479086.24 0 10097443.74 6060769.56 13474850.69 3609988.057 11430816.12 4176950.837 1448913.978 0 0 0 3462825.093 5766700.427 4601791.377 6047290.592 6440873.634 9565326.562 8660962.33 8009016.036 5373188.141 8167485.257 7475889.154 46629030.13 66455013.72 11427159 6668511.56 9296560.354 6733529.145 5306668.326 6925411.919 5374024.444 7472369.733 12107580.72 6278998.918 6506390.09 8353663.852 8130176.279 8916199.535 9324745.097 6944690.571 13199015.03 7819958.148 9808589.613 10104750.24 4237572.051 8905710.751 8786353.899 8419355.538 9773765.022 5523842.245 6866991.013 5829301.061 5738116.946 4911494.929 4729023.247 3499861.775 5223332.28 - - - - - 567.3864 57.4 4 567.402_27.7 0 0 0 0 0 0 0 2743715.558 0 3922769.778 0 0 3988247.377 0 3615685.614 2273361.935 1473862.541 0 0 2168033.233 0 0 0 3939212.675 0 0 2439530.18 4886222.553 0 11264976.27 0 0 0 1749895.265 2880886.184 11543667.24 0 0 1789010.879 3660460.541 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5758471.227 0 0 0 0 2018326.225 0 0 5145240.342 0 0 2375726.598 0 2875523.199 0 0 6873154.955 0 0 0 0 3536175.914 4598436.983 3110786.358 0 0 0 0 6336141.526 0 4387759.14 0 2515108.56 732126.6823 4045093.7 2249028.502 3365813.625 2401547.296 0 0 0 0 0 0 0 0 0 0 0 5334215.952 0 3203808.145 0 0 0 0 0 1397408.029 4526685.896 0 5734417.873 0 4719040.827 6459379.949 2006148.98 0 0 0 0 0 3695014.7 0 0 3634730.145 0 3119955.217 0 2227780.116 5986720.624 6538202.608 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4072012.614 0 0 0 3417213.021 0 7350075.382 0 0 2090524.678 3434190.175 0 4424249.073 10395544.66 12290532.86 2865301.99 0 0 0 3722093.596 1797202.99 4010503.545 1938396.435 0 0 0 0 0 3434357.549 2460724.288 3252637.318 3453023.232 0 2218479.098 0 0 0 0 0 0 0 C11604 N-tert-Butyloxycarbonyl-deacetyl-leupeptin;N-t-Boc-deacetyl-leupeptin M+2ACN+H Unique NA 567.402 27.7 4 567.7047_78.9 1897584.988 0 0 0 137831.4626 0 0 0 872960.8797 1105833.955 0 847690.2019 3981144.505 0 0 257357.4351 0 0 0 0 0 1039910.756 531148.2732 133024.8048 107391.6213 0 160991.5811 0 1362377.69 0 0 0 209547.7802 395706.3029 701441.0816 0 1467644.083 328152.0117 891069.5297 0 232468.3488 360863.9066 0 160814.0597 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250080.2947 0 0 1827657.091 0 183682.2906 0 0 1361794.783 0 1244921.186 0 0 0 1494024.951 643240.2146 0 0 0 0 731122.9316 0 0 0 344919.4746 0 670020.4453 148621.7175 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 117328.719 0 503299.9219 0 0 0 0 0 383829.3378 0 0 0 0 0 0 0 94645.61108 1164204.528 0 0 170890.5975 397434.4831 481668.514 0 221120.6859 0 767000.356 751087.8784 166194.7821 238189.8032 0 0 554428.4253 0 0 800483.8202 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 630817.8037 236130.2542 0 0 0 1931848.528 105345.8524 533401.4208 0 0 0 426561.6087 0 0 0 180338.6032 0 416080.9286 0 1755342.052 1409325.75 414182.3164 151988.9534 0 1289450.463 0 553890.8646 681172.6855 840159.2631 0 383170.2309 0 0 0 0 0 0 - - - - - 567.7047 78.9 4 567.7256_25.3 0 0 0 0 0 0 176126.018 300090.9666 193398.0781 0 0 0 672719.3532 0 348757.2797 0 0 389890.5779 327907.1675 0 0 514321.0487 0 432093.0379 0 0 0 481894.5554 1091556.749 2757834.991 148585.948 1120312.418 0 0 514917.0961 7311115.134 0 0 0 0 419756.387 0 0 541855.5026 0 0 0 0 0 0 0 0 0 0 713798.9106 0 3223454.043 442313.0374 0 1109736.683 682729.3923 0 949695.7898 0 5705306.258 2131528.569 693495.9198 602906.0158 2037164.158 0 0 856597.2476 0 0 837796.61 593905.7567 55748.87472 0 360521.8469 409048.7495 532791.4849 0 69979.7946 548138.7025 175327.8714 0 940687.7344 0 359160.1137 0 1588190.98 1183135.139 0 0 0 0 0 0 0 0 0 0 1011421.505 1186891.455 0 2131123.389 0 864734.0687 1842788.544 0 0 977194.1748 0 90939.49295 1593174.179 2995856.55 0 0 909923.314 0 0 0 0 0 991393.5705 0 649240.0544 0 0 0 783068.0268 0 2016139.138 1995398.281 0 1164535.988 462602.077 2150673.425 0 0 0 0 0 0 0 0 0 0 0 0 279568.3291 620829.7144 247132.9272 0 444846.1689 0 4424986.746 6533544.572 491225.3777 328503.7443 456295.7861 0 0 0 0 0 743767.0506 0 0 0 252288.5068 997171.488 659744.4842 567076.5734 0 0 864375.9583 0 0 196001.3186 538632.1052 708268.0861 429028.9139 0 0 0 0 0 506316.8514 0 0 - - - - - 567.7256 25.3 4 567.7367_24.8 0 0 0 0 0 0 332974.453 775234.966 661126.8341 416220.5865 923186.4312 1479016.897 1222693.136 1525292.262 494003.8153 1231744.323 1058448.299 867528.0043 1361839.896 1117700.424 843457.6708 736968.6876 0 1042323.574 0 0 1137130.803 1151607.614 380117.6053 13372484.91 1102737.199 473903.8929 0 921731.5962 686104.2511 9506835.852 668973.6984 888423.0417 652934.3663 985103.2557 747249.1352 1327876.281 776521.9112 837703.8243 0 0 0 0 0 0 0 0 0 0 3655270.79 0 0 1799291.458 2604198.811 1501676.675 1401287.498 945567.0846 1340548.806 0 276004.2948 1853739.826 970768.124 699460.686 1791109.231 630753.2642 3862900.478 2028214.532 0 0 1740578.684 1418270.264 1511440.264 629623.3904 1124623.21 0 1436044.174 2720454.283 2690659.809 1239390.667 3158459.937 733284.8118 1487250.335 856452.1538 388074.3807 757617.9971 990949.6583 0 0 0 0 0 0 0 0 0 0 0 2368006.585 1721548.048 0 0 2754730.864 4746835.356 6760382.998 1577293.862 1556869.657 0 3256792.743 3252012.16 1022251.888 972390.0472 1729746.929 3538863.238 3431389.232 0 0 0 1017971.716 3691160.241 1155596.72 1979007.804 1277661.673 1215208.01 2684382.393 1990218.714 0 0 3272895.494 4374736.258 0 0 1621975.899 0 0 1091488.783 0 0 0 0 0 569766.9285 0 0 0 0 970252.202 647486.543 891484.7716 599337.6259 881863.8854 673116.8942 10548328.03 12356960.2 951337.0423 732107.3526 1410467.209 1245776.605 0 0 0 1047769.925 950292.7445 0 0 1171395.18 1027766.208 1432098.088 1255153.042 993476.4237 2873163.294 1085530.337 833948.2954 1606896.661 0 1074194.451 968751.0097 1525675.21 971905.4655 668957.8606 577014.0287 0 0 0 1354395.043 0 0 - - - - - 567.7367 24.8 4 567.8915_28.9 259798.3368 107402.6585 128124.871 119531.4993 364678.0184 364345.88 283239.8616 701149.2036 590229.2798 378632.3718 746053.7253 683922.2766 718010.6193 437604.9867 666235.3959 563922.6924 503338.196 604353.9024 539422.3204 491182.7931 560036.0147 583799.4617 397020.9885 2311012.007 364586.5271 232890.1317 765196.0669 2159680.852 564746.7952 21184541.74 976916.7039 1201060.18 1246536.579 554414.1807 603399.4869 22679452.65 555668.2699 570467.6124 646651.4895 1009143.437 461854.0414 512409.9105 297604.2232 516000.7739 374001.2773 564468.4619 115188.7273 788787.4285 147039.506 0 0 0 0 902894.8254 3088444.137 3634985.326 0 3877618.834 801633.7638 340368.3058 489661.3236 4781659.743 2332465.36 0 1965662.257 7342719.792 7198115.392 1733909.071 2602437.182 621569.318 11534875.83 3210142.817 0 0 747394.6291 1825835.802 4837755.756 1481752.027 1215370.17 0 1174573.709 2270282.444 3804132.874 2802788.727 1960791.468 1300163.394 423512.8465 2479215.017 2080682.506 361035.9243 1084020.646 1018346.939 0 0 0 0 0 0 0 0 0 0 550436.4374 701908.2948 385897.2347 132297.482 699443.9369 10149950.67 10610227.97 0 1410907.753 734909.673 1838283.081 8055157.463 2404411.319 963259.9347 9665914.043 11805698.11 1416234.099 2921866.833 0 0 1138575.851 1167962.585 444971.2922 0 429849.053 542239.5835 760612.6513 768782.0498 0 0 1477473.819 6998977.03 0 4319346.16 428233.4453 2598418.676 3725368.689 892837.8073 0 0 0 0 0 0 37247.65094 0 0 0 871457.3381 453696.4824 277857.5935 344693.5739 1279484.979 242533.9644 20154675.94 21715373.42 2281715.41 287918.1682 2572338.33 991758.1754 0 283070.5514 584366.91 2129075.683 1574003.149 0 0 853278.9043 299312.2122 1410056.449 1237550.846 554270.9661 2384670.037 843813.107 2006314.348 3769680.04 450724.404 693217.3777 581168.2373 1528952.765 1845619.029 384309.5736 169166.0259 0 0 0 30119.23588 0 0 - - - - - 567.8915 28.9 4 567.8916_65.5 54319375.61 42040057.65 31293065.4 40128237.19 56757778.8 53371978.18 53882783.7 46539612.31 49321400.86 47828183.42 50492800.3 53693335.36 44397916.97 49331120.69 48634349.75 50302146.49 46956659.31 51345031.7 51620596.97 53492518.13 50117739.28 56088667.71 51281743.05 54082006.07 52010853.77 56248532.42 50730634.74 49065308.12 49670032.56 52941683.31 50072883.75 53279811.7 47123691.32 51640898.11 52695021.87 51493869.94 49521214.06 51098549.45 50933407.08 52506266.16 53493265.6 53890991.37 49745586.03 54193315.84 53457871.43 50859985.1 36347788.98 37234667.07 35374973.77 40070268.32 40498784.98 42103623.74 53663623.36 54413212.3 58698487.93 54069114.38 51826541.67 54589020.57 52860790.34 51970354.52 57669903.52 56451819.32 63263950.97 46078745.89 56540468.14 54484342.06 48256671.89 53266114.54 47347661.21 50696109.89 52800915.98 49655440.53 46279201.7 44999939.87 48421361.23 50878218.39 50211654.15 47369476.3 49270697.68 51879605.2 51671357.84 51983556.01 50895421.1 49890558.36 50975943.74 43280570.37 48218260.03 46254836.88 52155502.46 52556524.1 50720807.06 47160734.99 49154379.51 45745093.06 35067846.43 35800982.24 36129833.67 35948100.07 36975289.21 35689560.87 48219182.33 48582320.8 58124767.31 55627788.53 49529272.63 55122234.1 52894895.08 53533244.99 51691144.66 47303269.19 50503310.83 53994293.98 58883833.18 51075251.19 49854514.76 49654735.39 49904553.86 52919314.27 49184781.55 53924890.26 46648214.63 48703868.45 54231700.73 53603630.08 51104874.65 48525314.79 56892743.02 51235389.99 49697499 47610892.14 52504598.6 50220484.5 47620045.13 48251857.19 48948417.41 52498945.26 47216050.98 48816310.74 51204789.15 51499585.34 50684567.28 49406482.24 36409351.18 33673422.34 33388963.05 37432081.79 43993871.29 40421610.3 46142516.34 45569362.15 54523950.34 51751209.17 48199667.77 48852268.67 49968933.49 51828150.41 53814634.57 54022685.24 52032460.35 48971001.23 49588186.86 51938263.97 50263314.82 53300437.87 52471778.32 51074953.35 50150683.92 46088104.66 45098300.02 51498094.1 51927161.68 56746107.14 50790785.26 51485114.11 51582985.03 51693867.15 53650716.49 53447837.84 39025441.2 57157265.28 53296414.32 47993048.4 55139914.15 51193723.68 46136948.81 49648860.97 49884741.51 39640136.35 38465479.89 39016763.84 45632647.24 - - - - - 567.8916 65.5 4 567.9589_64.6 14391014.21 6841822.458 10818662.45 9444411.331 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6231607 4808264.29 6441786.577 9566245.854 11597994.74 6711145.85 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1286814.929 0 0 0 0 0 0 0 6245702.131 8827899.16 11408445.97 11324236.87 7886814.034 7087339.916 0 869155.2127 0 0 0 0 0 0 0 0 0 0 0 2009389.819 0 1811791.273 0 0 2337658.004 0 0 0 0 0 1640935.021 0 0 0 0 0 0 0 0 1997095.194 0 0 0 0 0 0 0 0 9900788.022 10435453.72 13242126.04 4144139.022 12257690.21 7825369.082 0 0 0 0 517898.7924 0 1094508.542 2226196.883 0 0 0 0 0 0 0 0 0 0 0 585610.0073 0 0 0 680583.3469 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9496921.745 12040637.5 11487371.38 6099227.719 C00044;C19967 GTP;Guanosine 5-triphosphate;8-Oxo-dGTP;8-Oxodeoxyguanosine triphosphate;8-Oxo-78-dihydro-2-deoxyguanosine 5-triphosphate M+2Na-H;M+2Na-H Multiple InChIKey=XKMLYUALXHKNFT-UUOKFMHZSA-N;NA 567.9589 64.6 4;4 568.0268_60.3 0 0 0 0 7542461.676 7669009.832 2613071.001 2472220.422 2747492.362 2424170.261 1950915.258 795701.8393 2436121.153 3198831.669 5182823.263 3057630.604 4424332.325 4288867.187 2713478.627 2104253.171 1800561.531 5565277.681 4690061.096 3888791.842 8343806.929 7892989.511 4403458.386 853624.6354 6509512.558 4267664.591 3875022.222 1529787.699 6111773.788 5850164.747 5002091.235 2656837.915 1802045.538 4241269.787 2959224.024 5178112.518 5330957.648 6654554.418 3801992.541 4125847.85 9107879.774 7867811.1 0 0 0 0 0 0 6283129.411 6191897.962 2752941.168 1724965.805 2106664.958 1781208.607 3595208.089 0 2461414.579 3432227.421 6074268.814 3950459.251 3997170.717 4087273.01 2413737.923 2199158.525 1463939.834 1867403.983 5641413.912 6701413.46 5998095.98 6208061.619 3746076.693 3517122.787 6632696.218 2474847.321 4170097.456 3645774.114 1203641.372 4340515.804 4790635.96 4673656.472 6306019.772 1563211.431 3542178.453 5621926.172 5764266.522 5942550.374 6477583.81 3685602.489 9840542.757 10081023.83 0 0 0 0 0 0 4344181.366 4116058.027 2355746.537 4012469.376 4152744.489 4992414.955 2200622.927 5389920.528 4124992.737 1782534.755 7243480.992 923858.2103 5232516.286 2693969.506 3010495.172 4161617.406 3698806.087 2528581.427 3022699.6 3047062.52 4130637.809 3995545.138 2673887.751 5527325.134 3156066.146 3523955.622 3489537.19 5502195.092 3980371.822 2514371.587 4693187.536 4324826.486 3624025.352 4612389.348 4690214.178 3155776.291 2433179.878 5169728.99 16602824.05 6656574.037 6400927.823 6346001.999 0 0 0 0 0 0 3738172.63 3759191.297 4127479.77 3570810.645 3180526 3317000.142 3708032.341 4457130.697 4089407.626 4218173.338 2417882.402 2717179.092 4932287.049 3951428.902 8308018.625 10782916.67 15058976.81 4403177.155 3874747.007 3660108.71 3742359.98 5119063.094 4378765.018 3154609.702 2730598.408 2571883.612 4073846.518 4692853.783 4094749.999 3165554.09 4720308.777 4013967.934 3922613.15 4145759.234 3942685.268 2729761.569 4388732.744 4758745.222 4995837.91 0 0 0 2273995.376 - - - - - 568.0268 60.3 4 568.0557_26.4 0 188574.1806 0 0 0 0 1272829.342 0 0 0 0 1205989.928 843677.0574 1706816.364 0 0 0 0 0 0 0 1838260.015 0 912723.5849 0 0 1307752.37 0 0 3510832.806 0 0 0 0 0 0 3069567.651 0 0 2980166.432 0 0 0 1371959.03 0 0 0 0 0 0 0 0 0 0 731252.6433 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1827796.137 0 0 0 0 1459372.36 0 0 888128.8511 0 0 0 0 0 0 0 0 2407424.864 1778304.493 0 761578.4983 0 0 0 0 0 0 0 0 0 0 0 1298339.292 1745562.696 0 0 1568995.261 0 0 0 0 0 0 2846993.51 0 0 0 0 1166585.697 0 0 0 0 1979622.696 2082008.549 0 0 0 0 0 0 1833669.12 0 352738.3926 0 0 821570.4087 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2682614.404 0 0 2173154.105 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1643739.716 2174017.5 0 0 0 1498350.556 0 0 0 0 0 0 0 0 0 - - - - - 568.0557 26.4 4 568.0726_24.7 0 0 0 0 0 0 306842.8723 1041052.74 0 835220.5959 644361.6202 970651.7974 299511.3133 723594.5215 853988.3376 0 0 462726.331 0 0 787191.637 0 0 659344.734 0 0 539986.7951 0 0 5700499.508 0 0 0 840644.6119 1020245.18 8069643.541 0 0 1088881.67 714286.2985 573281.1529 874614.6408 421955.9561 791301.9794 0 0 0 0 0 0 0 0 0 0 1351234.152 1029960.537 0 0 1949998.583 0 1024006.002 0 2709330.198 0 2497980.31 2455098.478 891287.8462 0 0 0 2939512.735 4081866.482 0 0 458557.2615 923340.531 0 994771.7423 0 1192210.01 0 0 3569920.882 957794.421 2639484.319 1461556.532 2397329.279 1256800.159 0 979523.8834 0 0 0 0 0 0 0 0 0 0 0 0 0 2395350.604 0 524141.8621 2164486.55 2711818.886 4801992.391 2676434.686 1240900.251 0 3251936.735 0 2620878.521 2367423.988 2136556.705 1975824.94 0 0 0 0 0 980886.2545 1989141.297 0 1381881.665 1205054.305 2116735.316 0 867239.6284 0 0 1261733.697 1889416.694 1765920.263 0 754039.9869 0 0 0 0 0 0 0 0 0 0 0 0 944687.7384 606513.9236 674419.1084 0 1267005.892 751034.8928 8001375.641 7143658.566 882335.7898 1130455.363 1059774.53 856073.4126 0 0 0 844947.3318 1635999.93 0 0 1037746.679 636677.9169 1159803.135 0 918832.3945 839589.9629 0 1116188.726 1018791.94 898473.509 1078788.309 999331.4796 1070302.02 0 937524.7919 502760.8233 0 0 0 0 0 0 - - 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3373987.32 2347601.771 1233502.728 2202584.915 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1381580.191 1102775.466 4954815.847 3958917.965 990440.2307 459712.7918 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1415046.789 1192529.983 5097055.481 2598868.533 0 804360.9361 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5364050.389 2702750.159 2220795.454 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1096508.217 0 1945371.932 0 - - - - - 568.7519 52 4 568.7753_58.3 571317.6219 0 1021657.762 696237.0902 886414.097 801667.0716 888838.5761 1587344.592 761765.5602 1429853.957 2021917.475 1138634.41 1133671.835 1158408.236 1251606.277 1772250.552 1276523.829 1021651.208 1734180.906 1670295.505 1606368.589 1539599.476 1011161.353 961640.2848 812331.2241 950347.6666 1687610.488 1535977.853 1241753.429 8468324.957 1338618.58 1455474.858 936993.4664 860514.1213 1777603.633 3813817.285 652616.9252 1002310.991 1433896.278 1543596.906 866043.7849 686059.0848 1126004.316 1487842.23 1115290.009 1297333.411 663749.9442 786002.0087 1881247.235 0 0 0 1104315.716 0 1857825.193 2716553.835 1197688.2 1879658.558 1787104.37 1887384.482 2561071.827 1717191.896 2108609.319 1857079.943 1844193.551 2207417.691 2917592.701 1312238.901 1705286.664 1564129.817 1885706.391 1440757.204 0 0 1703586.404 2052987.899 1583418.761 606458.0781 693089.4938 664655.1846 776182.8219 665745.4886 2166369.565 1331640.969 969163.2152 892074.5174 2255119.911 1335025.004 1300270.57 1583216.958 1311987.074 2197401.447 0 0 0 0 0 0 0 0 177581.4921 68820.034 2893448.565 1575361.993 1263030.685 1162693.961 1300364.126 2521306.752 1583402.431 0 0 1670331.334 2041377.692 1451697.363 1028527.839 1267859.911 1962336.783 1634805.22 1337957.782 1576752.407 122523.6362 170752.0831 963220.9063 1230664.023 1771412.544 3537564.928 3073138.881 957339.4748 1443730.665 1453157.263 1090915.681 1009860.409 2139300.157 1414119.306 1222637.057 2031808.578 1122300.332 741587.0149 1426223.923 1538123.917 245133.2242 423121.1511 0 0 0 0 1466209.279 638377.5209 604730.2278 642158.0123 1051306.522 837215.6824 1095387.565 1078729.003 1085098.567 891201.8159 0 6428147.07 1324552.926 1867757.592 941004.6704 1342802.789 1915686.419 1533930.375 951294.1523 1389344.855 1066749.459 579588.4351 643517.9048 821752.4124 951335.3025 0 765399.9014 1331068.694 1048889.796 1242316.466 1482376.459 2447758.267 1064563.174 2664902.692 1096597.38 0 1079519.086 1318135.434 1361738.65 774784.5634 695469.2828 659958.1285 827093.706 0 874863.7415 - - - - - 568.7753 58.3 4 568.8501_60.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 591752842.9 0 0 0 0 0 395915405.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36495409.21 0 0 0 0 0 35996518.27 0 0 0 0 46400806.38 0 0 0 0 0 0 0 0 40752424.83 38999561.35 42545260.89 0 0 0 0 0 0 0 0 38942082.56 0 0 0 0 47200104.69 39576977.36 0 0 0 49935896.49 0 0 0 0 0 0 38430093.66 0 0 31152928.99 37738977.13 0 0 38576716.27 0 0 35344375.76 0 34565624.98 0 0 40749746.65 0 0 0 0 0 31517629.81 0 0 0 0 32835698.96 0 31824184.74 0 0 0 44371146.76 0 33662185.88 0 0 0 80457916.1 38203705.81 0 41314300.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343632442.4 686718538.7 0 0 0 0 0 0 9847031.293 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 568.8501 60.4 4 568.8776_68.2 0 0 0 0 1139831.953 2921138.387 1548361.514 1063439.172 512982.2207 1267297.861 1158110.308 0 0 1698789.9 0 1435958.079 0 0 1170339.992 978196.9986 1012743.487 501798.6512 0 1017069.355 2176875.304 3218974.437 941047.8401 0 2383568.884 0 1517999.221 1653381.43 1092336.773 1342892.256 2467378.038 0 2549334.676 0 1081755.508 1465343.385 0 3488201.225 1632930.941 2615254.614 0 4192365.133 0 0 0 0 0 0 0 0 0 1848485.247 1281072.603 1075333.555 1427049.702 1876499.296 1016415.225 1158306.709 2660915.996 2136670.822 1980050.771 1197213.699 1099413.251 1450072.844 1173051.266 2101315.205 1398280.863 4245453.303 0 0 0 2163136.966 1664834.609 1516018.543 1055545.048 1607491.339 3018440.274 2972821.13 4564674.373 1113008.871 1977959.235 1938954.025 1009138.628 1683711.225 0 104817.5879 0 1836313.425 0 0 0 0 0 0 0 0 0 902229.5412 1321587.88 467436.5281 2158505.62 886314.69 1886032.266 1219830.991 2232072.626 0 0 0 1070570.788 1325578.672 1615668.999 753163.6738 1642950.388 1889141.644 2532516.217 1510327.512 0 0 2099170.813 1078160.16 1486766.828 2931396.7 644547.1461 3264172.47 2065780.05 825830.5032 3226367.553 2049744.845 585567.9135 1106445.442 3312374.546 2083747.819 2722893.724 1504673.005 0 2949044.115 2419939.339 0 0 0 0 0 0 0 945401.1031 0 1413567.762 0 1259217.205 975862.8988 0 974343.706 0 0 1322913.178 569362.9406 1222016.624 3179262.65 0 0 0 4369648.739 0 1499764.322 1721746.332 2120851.486 1346868.587 1174398.947 1438711.042 1088965.375 1271147.657 3178768.822 0 0 1703159.137 1733446.751 789163.7435 2413485.349 1150061.57 911582.6944 2619074.465 2680746.845 0 0 0 0 0 - - - - - 568.8776 68.2 4 568.8928_65.5 17594572.61 14216839.87 13379503.5 14852702.59 17532394.88 18365157.87 15598006.19 15956052.25 16767905.39 13358122.03 15280640.04 16670072.46 16195270.89 16863487.18 14570241.15 14708200.07 16727995.65 17238217.33 15600856.47 17694189.75 14389271.26 17892770.81 15308075.56 16552960.51 16577858.11 14226092.98 13137003.51 18377985.88 16146287.87 24451306.34 15811223.57 15545719.21 15971310.04 16871993.05 15587445.48 16752947.9 15990274.07 16334644.38 17201767.01 15471370.5 19310909.62 14181799.4 14974251.57 19445264.86 16057501.79 17881217.49 15143155.08 11713495.02 13846290.8 13566068.04 14339016.98 14469707.32 16945554.72 18122044.75 21274905.9 17653320.78 18102085.73 15470636.99 18209075.39 18972651.29 22197295.87 14687105.68 19817807.47 13213650.59 17837704.23 13367854.68 13916025.43 15467945 13623707.14 15308622.36 15158665.22 14583412.52 15004134.56 15605079.51 14628209.94 17367899.38 13379743.29 14808289.27 18517256.55 18334622.22 16645513.28 17208627.02 14328162.91 17971071.45 18060453.73 15333555.7 16184829.49 13617873.71 18811232.62 17929558.05 16676429.2 15911817.76 15840686.47 17301654.69 12496000.61 11797246.85 12218452.17 11949044.6 12656026.82 9434136.862 14300843.11 16157873.85 15027049.64 18391614.53 15630382.4 16810245.55 15501226.54 23057646.15 14794977.41 14613987.5 17345426.15 17343405.33 19714553.91 17588187.94 16451544.92 15263927.41 15299819.9 20103436.07 16234828.05 17495914.92 15065554.15 16651942.94 17802975.71 18812233.96 15157875.19 15307207 17189577.9 15171265.27 16844117.58 18493602.18 16331044.9 16343121.81 16274110.79 19287090.56 16579934.37 15228773.02 16122103.9 16806574.03 17165578.15 17086844.62 16991228.65 16681209 12011320.27 11708338.02 12428653.35 12064391.9 13275927.15 12461147.44 15191160.17 14990445.52 18168665.23 17488625.01 16260832.7 16785054.34 16149016.39 17242044.31 17270791.1 15983033.06 17070004.35 16139974.37 18134527.8 16848638 17182339.1 18779014.26 16692808.27 16535155.27 15718293.25 15264105.08 15283325.23 16814581.95 16332836.62 19062525.65 16809200.59 20972543.06 17925047.26 18500091.52 16676964.85 16428999.42 20553901.59 15516853.53 16225364.42 15556295.4 19388901.34 17061846.46 15632539.37 15825297.56 16691758.01 12996442.12 10244483.63 10108193.29 16468699.95 - - - - - 568.8928 65.5 4 569.0328_60.6 9892581.671 2713757.076 3388265.34 4069859.926 27942754.12 25920903.88 11686525.06 11269075.35 13727109.7 10673398.11 10239536.55 7468916.1 12544541.24 14476068.56 12411217.18 13960019.86 16362746.17 16958226.5 12319726.78 10390535.37 10177856.67 24243840.26 15913411.2 14793349.7 25450954.45 25025876.35 13736444.14 7624631.292 14014888.27 15364238.5 15150340.46 14098283.92 18955849.76 20610724.58 15926976.56 11748655.07 13073349.19 17981767.56 15555363.98 16720395.74 18634239.07 23301666.22 15115932.87 15106823.34 26125264.53 26327980.51 3835939.439 2978305.001 2453879.709 0 3312576.866 3432078.441 20585016.3 20914809.85 13391667.94 9430584.561 10382792.16 12078051.67 13931626.9 10944770.81 11431198.72 15537232.72 18470276.03 13384952.3 14562234.06 12567178.71 8670341.548 10580446.58 8515153.793 10832968.66 17095278.58 19593776.77 19655457.11 20173238.54 14455814.08 15020160.96 20457917.26 12375236.48 15508697.28 14549443.58 12946052.16 16176560.2 15507470.24 20543083.56 20149683.26 14059807.21 14072920.55 18967836.75 17805673.9 20521579.47 22681234.67 18433318.54 30334331.27 29766779.5 3393441.813 3903958.024 0 0 2390242.014 1896004.656 16464441.92 15881945.59 10197379.42 14410288.19 16736699.17 18086054.69 13059963.18 20413484.86 15634393.07 8758877.655 27791378.54 7966753.239 21799617.21 11564929.53 13171327.59 16090282.99 15934614.14 12950699.06 13917454.19 10373829.84 16401853.34 15932644.69 14516888.7 20504304.57 13161101.77 14301667.15 14382752.62 21202877.09 19224027.83 13844312.3 18415462.75 13623226.13 19009103.68 18818990.96 21159361.99 15186055.21 13532779.74 20501930.66 15102460.44 28963705.64 23827992.79 24057039.33 2857072.55 2500369.621 0 1458352.893 2186858.244 2102811.911 15546181.74 18060886.96 18758404.33 14939770.21 12335010.88 13708161.09 15756635.52 19643047.64 14835249.77 18073250.96 10888653.17 10900667.05 21833689.54 17450051.46 20070422.31 29789253.36 14912512.05 18894569.01 16863395.28 14886485.09 14787475.47 22494186.53 21301694.04 13675073.81 16217446.76 11834274.11 22585084.11 21732374.87 21873037.92 13287503.82 16573057.52 14580138.13 14284884.15 16921373.72 17553148.77 11956010.9 17029010.88 17937994.2 17768369.44 2096171.114 2355957.552 1581676.25 6533624.185 C11122;C13740;C13741 DTP;(24-Dichlorophenyl)(5-hydroxy-13-dimethyl-1H-pyrazol-4-yl)methanone;4-(24-Dichlorobenzoyl)-13-dimethyl-5-hydroxypyrazole;alphabeta-Methylene ATP;betagamma-Methylene ATP;AMP-PCP 2M+H;M+ACN+Na;M+ACN+Na Multiple NA;NA;NA 569.0328 60.6 4;4;4 569.0655_26.2 0 0 0 0 0 0 1233617.786 1820221.873 1398303.237 1561132.33 1366007.128 1554607.149 2802768.899 2580223.137 0 1960727.951 1073297.855 992284.754 2564017.593 1306667.499 1311063.298 1803506.692 0 2750010.7 0 0 1993754.779 2726244.258 2124734.626 12292539.1 1690095.163 0 0 2088389.088 1510733.992 8094744.449 2644114.784 1121656.079 924402.0164 1201305.885 1996959.293 1331346.198 1994663.251 1323816.621 0 0 0 0 0 0 0 0 0 0 4116269.791 2590556.688 0 2453956.391 2617201.54 619801.6843 2506860.107 3384570.811 3344275.206 0 3243781.392 6468591.768 0 2234821.117 3301107.788 0 6322292.281 3585263.763 0 0 0 3874902.158 5201868.986 2157945.729 3174235.785 2057187.435 6256571.271 2211202.328 2709093.739 0 1556411.114 2556751.948 2526158.444 0 0 1551192.083 0 1843944.58 0 0 0 0 0 0 0 0 0 0 3778328.807 2151234.192 735886.3473 0 3462719.165 3394033.262 5606096.092 2770844.569 0 1493341.942 3152862.937 4646580.144 3452742.415 2130684.86 2556197.422 3624577.746 0 1714383.086 0 0 1496161.322 0 2506826.654 0 4605991.506 2138219.849 4227652.053 3244006.978 1608446.087 2526725.047 0 6545898.944 1173685.753 5087244.421 2055250.642 2019934.61 2088578.351 3542499.511 0 0 0 0 0 0 0 0 0 0 1725138.894 931605.6206 1362882.283 1326416.143 1624362.535 1006582.255 10884943.12 11063012.09 2545143.588 1477552.227 1933148.482 2010841.513 0 0 3189805.151 1788597.365 2106534.577 0 0 1588262.252 2332950.949 2789344.003 1797593.118 1257566.578 2009006.007 2272919.624 2069396.393 3984257.789 1783046.266 1831623.36 2214272.358 3104710.309 1660804.715 1480731.129 1350888.943 0 0 0 0 0 0 - - - - - 569.0655 26.2 4 569.1722_98.9 0 0 495219.1599 0 296948.7556 166223.9308 0 0 0 149918.181 204627.0396 0 0 0 0 0 0 0 0 0 100726.9713 0 0 0 227473.2885 171029.1855 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181261.0934 848744.7883 333890.3371 678825.1434 0 0 0 0 298132.5067 341128.9675 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303761.546 283156.4073 309972.154 263925.1811 0 0 0 157149.9402 0 0 1675981.896 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 463337.4837 530210.7713 0 0 0 0 0 0 0 0 159923.4842 0 0 0 0 0 0 0 0 0 10218.82177 0 1075014.304 0 0 517138.721 0 0 0 280198.25 587367.5009 0 0 514831.4046 73799.89945 504535.9947 0 0 459063.393 355037.9465 0 0 0 0 235860.9119 402967.9944 638607.8361 0 0 0 0 C11376 SN38 glucuronide;SN-38G M+H Unique InChIKey=SSJQVDUAKDRWTA-JTSGPLRDNA-N 569.1722 98.9 3 569.2298_43.1 0 0 0 0 0 0 134150.5266 0 0 0 0 1059971.498 0 1147737.384 486782.4187 915296.0266 0 418623.0173 717616.2709 2513656.342 92133.00337 0 372703.9717 459665.5757 0 0 1072702.432 590413.0644 694631.3497 0 3140195.607 559540.1348 723512.4725 515483.0317 850564.0447 0 0 877393.1908 151881.1597 0 971300.9468 379378.9056 361457.3311 269555.1392 0 0 0 0 0 3012669.895 0 0 0 0 709210.7877 370359.4107 1148101.312 868367.8952 1368390.117 1128696.595 787929.2832 0 0 969332.7308 164437.8679 230996.9411 587554.7945 140538.9719 748153.6257 317409.4192 415866.1447 209145.0266 0 0 305012.9982 577686.6447 445555.5278 543150.0503 897138.2385 678660.9173 314650.7984 783682.3969 0 0 240865.3054 812014.5609 614439.2295 793210.3841 161596.4584 441996.0448 608918.5562 0 0 0 0 0 3066556.3 0 0 0 499562.8456 308493.9764 206904.6053 602656.2207 606403.6253 1205041.389 512008.557 419419.8394 0 0 900440.1832 346479.0489 684948.2247 202237.2795 972962.8779 753406.6305 257266.0133 360039.9279 538660.6933 482357.9818 0 91988.61401 751974.5787 652113.3493 558341.7443 626074.7392 639042.3343 413739.1097 285444.7882 609089.5965 226317.3536 975466.6682 3554035.643 412297.4888 0 433457.7009 705067.2458 305305.0757 1002578.857 274658.2105 0 0 0 0 0 4292901.142 0 0 318897.7282 320784.5598 512846.1343 490141.1027 682659.3165 527742.7438 401657.5032 704714.1092 0 0 428080.9236 434595.8119 513860.7959 380469.8808 0 0 0 791347.2638 667648.2694 299882.1982 298503.3917 538669.7295 668578.7693 592735.8031 484675.596 423712.5736 539079.8439 367082.4867 433086.0411 524501.2709 617642.9253 521455.3419 479315.9164 464257.0944 806755.7872 425906.3314 989784.0127 763868.7675 0 0 0 1375575.673 0 C01677;C12099;C17351;C17352 Coformycin;Asukamycin;Nocardicin C;Isonocardicin C 2M+H;M+Na;M+2ACN+H;M+2ACN+H Multiple NA;NA;NA;NA 569.2298 43.1 4;4;4;4 569.3417_38.1 6443377.459 7132419.312 9317852.047 10424328.06 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4860152.353 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9961806.612 12234020 7832595.156 5961000.82 12061227.21 10495195.29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10148756.13 9904091.054 7207980.397 8151560.149 10097978.13 10215531.08 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10247713.03 10204615.36 6883274.354 5265409.873 7910017.912 13054716.29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10077599.34 9764235.502 6748056.697 10225103.64 C20596 Penitrem D M_[+2] Unique NA 569.3417 38.1 2 569.3801_10.8 0 0 0 0 1234595.856 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1077716.905 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 914599.0333 0 0 0 0 15793409.64 0 0 0 0 0 0 0 0 0 0 0 0 0 2540026.448 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31916452.01 0 15270302.59 18485814.64 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1761480.175 0 0 0 0 0 0 0 984233.3177 0 0 15227963.04 0 0 0 30630407.78 0 17501698.47 1814764.85 0 0 729845.331 696204.009 270254.6017 268526.6913 271892.5225 269284.6941 389014.7844 261210.4707 0 0 283173.6953 287345.5112 280735.3907 290532.1102 1502280.434 244141.9652 1106556.108 241400.2728 289029.9204 733361.0824 850799.4277 232164.214 283585.1825 277106.3122 297364.2172 319264.1505 283546.3489 286553.7157 290253.3668 287847.9214 281031.6839 309174.3117 288645.6914 309950.9845 278051.0152 271926.6886 251916.7215 1332400.43 1453818.85 4475087.338 0 4497168.93 5900204.956 C08632;C08953;C15755 Papyriferic acid;Hederagenin 3-O-arabinoside;Cauloside A;Dihydropicromycin M+H-2H2O;M+H-2H2O;M+ACN+H Multiple NA;NA;NA 569.3801 10.8 4;4;4 569.3994_25.1 0 0 0 0 0 0 0 1217181.7 816256.1632 941848.7852 1220736.832 1569653.831 2800687.998 0 199043.2545 1140640.344 1241029.733 690963.6499 882912.5445 1101487.244 1955885.589 1066300.806 0 3306904.775 0 0 1675985.559 3023824.159 579358.1145 0 1951086.678 998319.1414 1766025.677 1145213.585 660859.9777 0 490407.2449 0 221441.8622 1067018.57 1095111.938 0 0 728838.3445 0 0 0 0 0 0 0 0 0 0 821983.6876 1049270.236 0 1091915.139 1105444.731 1275470.314 1480082.809 1151043.843 1062440.976 0 734497.5792 1170821.957 1023134.123 1562620.925 616975.2609 607795.621 1178473.015 1432756.81 595158.2678 0 1396444.505 1030968.817 1269919.256 1162912.151 1221367.839 1006849.308 769189.6204 906450.3921 1500276.007 977429.6107 1417237.373 1022326.504 1226970.103 815279.8775 1761893.843 883192.9681 683012.8711 817200.1803 0 0 0 0 0 0 0 0 0 0 966181.6205 2063650.27 0 0 790175.1391 3525899.035 7160942.401 0 0 0 1161706.73 2317288.517 1250249.788 1178807.124 2239455.593 4402400.492 1548449.104 1515701.863 0 0 4206602.717 0 1455564.452 1482031.703 1621615.975 0 3636428.409 1035801.503 480907.4812 1267062.48 1936112.392 1101362.147 545199.6969 0 0 158383.476 0 1538999.379 0 0 0 0 0 0 0 0 0 0 1181370.251 384127.7836 482934.9262 418352.4738 1297699.411 486951.0102 12770571.02 0 2051829.27 0 1171579.814 891791.5363 0 1249490.098 0 1115391.043 1491041.773 0 0 1154170.295 1197651.747 1267930.436 610131.7324 882430.2382 1181016.574 629170.3366 609728.7588 2527470.277 874334.8687 1692877.673 705575.2846 1156495.103 870839.1869 488152.8522 199417.5002 0 0 0 0 0 0 C05803;C08972;C13425;C17461;C17764;C17842 2-Hexaprenyl-6-methoxy-14-benzoquinone;Quillaic acid;3-Hexaprenyl-4-hydroxybenzoate;3-Hexaprenyl-4-hydroxybenzoic acid;Alisol C;Glabric acid;Acerinol M+Na;M+2ACN+H;M+Na;M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple InChIKey=SCPRZSDIZDIQOW-FRICUITQSA-N;NA;InChIKey=LKMQQQABIGIHGL-LAAQXVIISA-N;NA;NA;NA 569.3994 25.1 4;4;4;4;4;4 569.4338_25.2 1900967.405 1582880.524 0 2339121.604 0 465160.9527 17308372.28 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362072.7282 312418.7023 0 0 0 0 0 0 0 0 2430443.853 0 0 0 822332.0816 0 0 0 449101.7965 0 511764.4767 507116.9126 660884.4405 735295.7994 1531096.59 3674047.844 2072473.177 2426614.739 0 404053.5293 0 0 621405.1416 0 5129825.884 0 0 1159322.725 0 702133.2006 6735704.821 7608425.901 0 0 0 745454.7541 4815464.445 449892.3024 814304.0897 763958.1793 2780890.786 0 0 4054698.091 0 848935.8032 3257199.175 0 1600439.807 16039452.73 1922007.576 1074335.604 0 919061.604 628005.9098 1824952.921 699533.5427 1916787.745 2469760.019 2064340.271 1759091.881 6235642.025 4105834.954 2897677.187 2173776.722 842621.2668 521009.583 946750.6537 470328.5582 2707048.012 299108.9366 837527.376 0 0 0 1888562.987 0 2373680.401 3970248.834 316318.2497 0 0 1851906.104 0 1482433.466 480845.3508 788245.7872 746425.988 416264.0448 793345.2841 519180.2252 446393.7886 4201778.048 5139900.131 407545.7761 1431042.737 619230.0846 559062.7481 296551.3045 403309.1012 741701.4026 25823551.51 1624962.373 2041098.351 0 0 1693571.875 1051356.914 4032304.744 1132128.965 2920423.452 3191521.63 3419150.566 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 582557.688 490164.8779 0 0 0 0 5337404.462 0 0 0 0 0 0 0 0 0 0 929594.3757 652886.9993 361215.5998 851277.9807 622432.012 5362977.431 10116302.74 C06098;C08599;C08601;C15933;C16270 Zeaxanthin;Lactucaxanthin;Lutein;Xanthophyll;Deoxymyxol;Rhodopinal M+H;M+H;M+H;M+H;M+H Multiple InChIKey=JKQXZKUSFCKOGQ-QAYBQHTQSA-N;NA;InChIKey=KBPHJBAIARWVSC-RTIVXWJOSA-N;NA;NA 569.4338 25.2 3;3;3;3;3 569.6497_25.2 0 4169625.434 520937.5375 0 0 0 0 0 1100379.422 41227.66785 0 0 196280.5745 0 0 0 0 0 896463.0121 193220.2008 622965.2964 244335.8609 0 0 0 0 0 0 0 2390803.617 0 121227.2277 0 639411.5592 0 1626169.4 0 0 105795.0614 715966.8076 282808.0043 0 0 0 0 0 0 0 0 0 0 0 0 0 2586387.265 0 0 0 1743050.492 0 469964.7963 259865.0959 0 324694.4096 0 323750.8137 0 0 0 0 0 473216.0233 0 0 148668.7933 0 1087090.346 0 0 0 1911445.04 564950.2615 415761.942 0 0 168191.4674 0 0 212096.4301 0 0 264053.9642 0 0 0 0 0 0 0 0 0 1237899.225 124892.9725 213842.849 29605.682 0 438252.2468 411362.5304 418825.527 485960.6959 62321.32981 0 0 1090039.858 0 4222527.06 1136098.415 856593.7323 1020820.544 0 0 0 690959.9424 984795.2243 438156.0431 0 236218.2099 0 0 1511099.898 252855.0244 838008.7944 0 344589.4614 0 0 0 0 645245.5807 786197.2605 0 0 0 0 407861.52 0 245456.7266 0 0 0 235507.1093 199928.9647 251246.3828 0 322691.5119 129856.9562 789814.1855 1851770.814 479002.2284 0 134883.9132 197093.0714 0 0 0 477259.188 566004.469 0 0 0 0 528339.7955 535501.7388 0 519469.1012 3394015.429 304173.1368 1914598.609 347671.6377 417830.3221 222090.9372 144245.8496 283377.1412 0 235738.5622 0 0 275459.047 0 341215.602 0 - - - - - 569.6497 25.2 4 569.8954_65.1 2367371.882 0 0 0 941446.1558 326505.2651 0 3128732.136 508160.3217 2281339.589 791635.9471 196580.541 1161329.097 362525.2341 0 5261667.571 3906940.816 3262462.732 3883408.315 0 726569.6011 414247.9876 644545.3878 1722534.554 1125796.609 737877.4734 912534.8367 2653976.726 1169646.294 0 1669875.49 821891.0234 553483.6683 1790531.7 1491351.32 0 2013429.72 1195489.785 1020835.908 2063139.793 720570.3656 776533.1165 1455695.446 1036320.417 282626.1732 476213.3088 1607634.293 3236638.189 0 1234354.496 974876.6014 0 735856.2663 669122.8751 4899952.305 2064576.361 1059370.121 973465.4881 2109134.994 848795.0811 5070594.848 1257555.02 3449221.29 2537465.997 2775610.236 1796954.877 320548.7951 1058930.527 1816509.78 2056159.712 487997.2548 2558751.028 714292.5548 1823898.133 2916510.484 609948.869 754561.4931 1830603.065 2326624.644 1802688.57 576367.9979 2549842.786 2316341.407 2167679.122 1377540.829 924068.7925 1444530.556 824922.0962 1028024.039 1118508.712 1348047.141 811265.7347 845264.2763 752050.1302 1861840.794 2426116.213 302300.0265 0 0 0 1509575.085 457349.3026 238119.5446 2102598.917 1748999.056 655722.9089 1851422.993 0 3323952.721 2808397.959 1858268.963 0 3044829.205 1821721.052 0 106259.7162 2981011.553 2539066.677 2767554.662 1332993.467 453481.2061 559185.5567 1146585.246 1713413.502 1838949.697 570070.2003 2314459.094 4761494.548 2099005.779 2647759.086 455926.1351 1798870.175 1334376.961 187303.4664 241553.138 2524844.761 2413600.07 1403487.362 0 0 2048568.618 1788350.446 0 1097845.575 2393075.1 0 2059774.995 0 1787636.566 481046.4559 1615732.667 1754092.506 2486462.931 2797269.816 404933.0932 994218.507 0 0 1306055.212 3333968.906 214339.2895 2728878.144 0 2162457.798 2610216.068 1525806.144 1189909.45 281581.7273 398701.2298 1371294.088 4673534.637 445986.4887 0 4102429.708 117643.0518 317626.6121 3775743.748 1546870.007 153647.1516 3286350.505 2840137.162 1102625.715 1420318.591 1423865.706 476021.6704 669192.9659 1176877.087 668246.2842 189618.3097 1972851.265 1389774.185 - - - - - 569.8954 65.1 4 570.0254_61 3246882.328 0 987998.471 1209910.857 5248317.915 5323473.669 2809393.475 2677384.246 2689398.774 2200557.227 2145176.742 1813215.917 3001377.308 3304469.499 2891789.863 2862237.889 3477167.032 3673749.364 2564077.717 2154230.453 2452912.678 4299508.075 3760154.811 3460959.777 5379038.552 5465762.924 3226881.792 1743853.594 3266515.286 3270279.617 3309255.314 3149298.221 3945075.597 4492044.127 3593651.616 0 2885532.276 4029600.339 3260284.458 3783141.707 4150738.399 6319626.9 3321189.32 3445266.061 5635083.165 5816070.791 1137262.103 1173659.278 1315771.191 0 0 2047598.525 4636807.762 4530342.486 2641863.01 1924222.338 2296531.41 1971548.834 2768875.365 674288.4379 2491487.465 3460313.783 3550318.87 3048527.715 3434979.823 2927771.073 1473783.367 2298164.721 982670.1475 2690561.436 4055692.005 5087358.511 4483370.449 4608386.109 3427603.786 2382791.314 4347338.97 2513893.109 3073182.934 3190596.877 2735299.623 3624934.368 2917401.269 3664081.982 4565209.831 2123529.215 2984481.776 4228724.801 4316597.191 4743891.426 5097862.193 3817078.136 6639283.68 6012790.096 0 0 0 0 0 0 3970221.088 3450185.927 1486786.867 3338823.546 4147089.171 4343906.908 3889354.353 4580626.227 3105415.729 0 5417819.589 773997.0514 4725342.156 1785771.948 2329897.843 3494775.71 3538349.248 2416770.034 2562420.045 2160424.411 3404280.783 3287909.88 3028657.133 4629251.452 2527414.911 2903669.738 3039535.561 4575318.587 3544770.44 2180022.697 3836483.546 3610024.353 4214198.372 3873298.911 3789029.425 3482557.308 2921984.089 4545203.843 3019080.435 7063387.243 5010075.211 5091255.831 0 0 0 0 0 0 3322695.762 3148085.671 4240557.766 2812562.381 1934231.533 2809218.59 3262708.543 4923010.028 2749906.04 2837704.912 1666046.476 1676086.59 3917811.971 2947462.764 3947568.552 4318599.96 1718560.732 4515473.275 3788797.561 3287825.686 3255426.619 5513763.993 4028691.912 2749756.622 2613332.096 1825877.541 4205634.832 5228459.589 4663367.164 2548022.031 6319602.534 2981221.156 2759275.232 4253191.254 4594042.385 2069313.797 4303851.317 4124404.507 4593502.983 0 0 0 382843.8353 - - - - - 570.0254 61 4 570.3567_37.7 7696928.658 10109047.93 15760023.63 11355957.82 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13890399.14 0 0 0 0 0 27771697.97 0 0 0 0 0 0 0 0 0 0 10679709.66 10622046.91 9758577.401 10436122.98 15870725.62 14407012.34 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17298558.83 12919769.07 16371823.61 10408964.7 14697581.02 20114953.33 900656.0226 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15018917.98 15879846.66 11884491.11 9617551.723 17066681.89 18764387.9 0 0 0 0 0 0 0 0 9106295.402 21698465.67 0 0 0 0 2113654.476 8523756.011 4022326.987 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14389488.58 15310239.84 10796364.97 10689707.62 C20601 Janthitrem C M+H Unique NA 570.3567 37.7 3 570.3947_25 0 0 0 0 0 0 1238708.37 2288807.364 2470782.63 1610575.107 2297395.77 3554472.102 3876135.442 2489551.494 3150030.459 1735952.5 1826000.42 1918166.954 3444028.537 2504579.521 1640933.294 2537270.332 0 3252793.099 0 0 1837553.496 5977600.126 1386497.359 0 3363156.573 1939828.645 0 2499176.525 2503041.079 19340479.28 2821366.425 1959644.118 1387113.126 2634786.251 2601941.336 2052556.215 1607477.603 2110301.841 0 0 0 0 0 0 0 0 0 0 6030398.161 1767355.922 0 3307763.611 3766443.856 2637525.857 2974254.498 4461065.544 5301911.158 2377116 4847328.214 7170440.102 3673707.023 1165764.344 5220602.534 1517712.511 7756627.053 2661904.982 0 0 1081682.977 3960980.966 3701779.248 2221676.84 3218375.088 1268304.34 5110436.636 0 4595891.826 1153788.043 5825555.127 1767072.603 2822044.825 2198018.889 4399831.321 1609007.682 1500870.687 3290779.957 0 0 0 0 0 0 0 0 0 0 2034159.736 2581224.246 1168552.249 944464.0334 4471342.331 7263016.361 8432989.722 3741333.666 2193583.947 1101934.557 3207562.062 3753443.092 2631215.573 1347297.672 2434159.01 4898013.68 3063530.125 4192923.217 0 0 3108986.248 3154427.847 3598204.411 1974796.081 1623393.398 2261142.613 3856124.114 1203942.197 1629548.459 2328311.334 3864358.736 5120547.396 442190.4078 1825622.236 2790873.486 1259470.217 10877531.1 4662281.683 0 0 0 0 0 0 0 0 0 0 3125879.04 2245261.993 1347185.354 1089631.844 2860800.503 632109.573 10648800.97 0 4107311.48 1367335.259 1678842.742 2095377.239 0 6798325.961 3162949.775 2815993.329 4327521.298 0 0 3771937.82 2479620.656 4813792.364 2370390.008 2904026.158 2840910.415 4859426.559 2036375.975 6859134.129 2694559.796 3921109.991 2895987.819 3454736 2882803.388 1229929.009 559507.7057 669541.7557 338888.203 0 0 0 318941.394 C14758 ICI 164384;N-n-Butyl-N-methyl-11-317beta-dihydroxyestra-135(10)-trien-7alpha-ylundecanamide M+2Na-H Unique NA 570.3947 25 4 570.4548_26.5 1272009.71 0 0 0 156616.754 175315.5807 1242313.443 626297.8819 545103.691 569318.1768 974848.8679 0 1263235.322 387975.9844 386554.0101 1068733.647 773944.5608 607864.6823 605476.8868 552375.6068 2683662.895 657287.2072 1098977.658 665882.4615 209346.4259 176610.1379 740784.049 0 823078.0739 0 1218797.352 1558820.99 1168673.284 1120475.162 0 0 955550.1318 1478740.124 961040.4575 578095.5626 434051.1885 773309.5742 362463.9432 662222.8939 246775.8586 365257.2248 0 0 0 1048680.455 0 0 121713.9278 299668.419 963784.8064 820061.2449 600032.6661 0 0 610775.8234 0 0 0 587981.0373 0 0 0 1178383.386 0 739477.7302 0 0 174732.2036 104302.9159 0 0 0 1298150.627 1697171.111 901140.4524 0 801025.0689 0 724431.881 0 957286.3135 1638583.766 994440.0602 0 762041.9798 0 835732.2178 111395.0599 99693.36659 0 3561370.71 0 0 0 0 268252.9671 256591.4932 779410.1689 0 562126.9947 1279320.71 0 0 0 0 0 0 0 0 0 919134.8785 0 0 1346367.864 0 235678.1462 434559.7777 732199.0477 0 1078650.197 0 1081854.714 0 1666588.518 937567.4893 563258.9457 998491.4376 0 1101985.358 462282.6147 0 3102995.162 1338620.974 937108.1096 0 292519.5288 0 1144264.147 0 794281.73 0 0 0 342941.7686 348278.2719 0 0 692462.2028 702163.2368 0 924699.3615 0 0 0 704094.1544 1295635.478 0 606101.6459 1220552.012 0 743899.0088 0 349420.7362 468713.6613 0 0 0 0 0 0 0 0 0 0 0 693511.0666 0 0 986480.7936 808772.6561 324005.1542 337492.5482 0 0 896793.0998 666932.346 - - - - - 570.4548 26.5 4 570.5194_56.3 0 5696811.755 1601683.957 1492711.73 0 0 0 0 0 0 0 0 0 0 0 0 1597032.989 0 0 0 0 160264.7358 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294076.7748 428093.6743 0 0 1059710.092 1116456 1733100.604 2913683.741 1750319.298 1776485.563 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1254497.254 722769.2246 2747824.649 1996760.206 1390193.991 1312513.473 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1531814.003 0 0 0 0 0 0 0 0 1113926.474 264324.9714 0 0 0 0 382210.8627 0 0 0 0 0 0 0 1203758.198 1161914.241 2058798.165 2887906.508 2155872.854 2064857.004 0 0 0 0 0 0 0 0 950148.1043 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3007347.113 1784608.388 3077136.08 0 - - - - - 570.5194 56.3 4 570.576_56.1 0 4735019.972 1968575.21 2099808.868 0 846016.6841 0 663756.4847 0 0 651050.4508 0 0 0 0 786813.2542 0 0 0 0 0 0 0 0 1632440.272 3287045.895 0 0 0 0 3648056.098 0 1031748.072 0 1043567.826 0 0 726139.5697 1847694.454 635180.7503 0 0 1217871.007 0 929593.6146 1147705.301 2870204.572 3314599.277 5469663.407 6661694.419 5062011.993 3921275.022 0 0 0 0 1070408.73 0 0 0 0 0 0 0 997622.9757 0 1346535.92 0 147549.2647 1041699.404 0 910246.1872 0 0 0 0 1019218.304 1957599.362 0 723503.4744 0 0 0 1424040.061 0 0 480557.6718 440905.8055 1684255.476 0 0 555813.68 306496.2457 1243507.252 3547315.496 0 4318275.024 5451212.358 2702391.952 2563108.927 0 0 0 0 0 1634673.814 0 0 0 0 1356153.215 0 0 1047414.814 271858.7888 0 0 0 638368.1185 0 0 0 0 177745.3378 858249.6928 1217637.863 3377346.205 0 1805994.59 0 915470.0269 0 0 0 0 0 0 0 0 931136.0153 0 0 4127669.003 3872888.271 4627591.373 2867286.832 0 2896734.056 978325.4819 658927.3067 0 0 397450.9883 0 0 0 0 0 0 0 0 726546.5565 0 0 0 2326780.204 0 0 0 853498.1929 0 0 0 0 0 2110725.053 0 0 0 0 0 0 0 1155128.56 0 966956.3742 1291430.878 4856640.322 4184640.379 3510152.71 146382.591 - - - - - 570.576 56.1 4 570.6651_55.7 4464930.203 5283876.851 6255528.595 6053545.591 8661577.696 8702383.622 10608241.13 10782586.8 9292829.29 9638072.187 10081043.81 8406653.651 8899754.755 8857261.89 10021545.97 9544991.861 10644417.48 9946813.698 11126097.56 10485438.43 8252626.197 9925162.196 8319078.57 11318221.45 9322697.416 8935968.771 9917956.077 8131544.338 10783725.74 9070987.557 9199351.616 10113365.71 9742440.581 11352965.09 11014180.32 10130430.95 10236768.75 10075859.09 10211967.85 9962950.915 11169375.71 9562542.206 9769413.153 9667745.218 9383816.666 8985029.362 7012366.955 8363378.896 6047493.852 6368159.387 7591704.758 8064193.032 8462939.176 8503156.89 11499556.7 10331907.53 9501204.638 10588807 10917628.07 8831125.307 11382491.46 11275910.16 10934465.71 13582046.34 9214603.858 10276004.64 8776462.101 8763394.734 8631745.551 10319704.59 10993546.55 8845024.961 8348002.869 7804975.255 8792699.157 10085734.2 9918292.266 9683440.258 9838015.657 10123594.46 9910041.017 9880864.858 9855875.591 9175743.582 10306605.4 9702949.169 10109482.52 9164347.789 9826560.983 9177298.031 9830589.056 10084706.49 8178920.551 7048745.891 5147120.74 6314088.806 6831907.862 5802530.203 5148950.292 6253548.258 6900335.083 8006799.927 11159908.94 11846767.46 10065883.02 10420777.84 10737727.41 12002963.24 11618929.67 6851339.119 9854582.089 9770178.886 10071533.23 9839247.884 10395052.78 10276263.81 11044310.18 9605838.257 9710823.775 10837469.2 8611654.008 7558702.308 11014636.63 10875249.68 9994548.32 9226866.871 10743053.17 9209143.018 9422000.588 8914308.712 9125259.303 10142606.9 10188956.58 10159188.61 9042236.299 10524783.81 9876537.677 9802395.919 9035012.31 9729153.88 8706776.536 8008013.524 7043626.769 7144410.446 4995321.332 6555162.206 6385876.926 6007279.655 8493533.441 8455935.526 10480122.67 10404961.55 9610719.847 10366010.97 9559755.676 10347426.85 9995401.068 10016150.56 9416288.972 9221312.595 9957222.353 9265510.5 12156207.55 11187357.4 13908098.24 9358788.989 10540031.03 8246995.176 8724475.895 10032143.97 10279611.93 10106092.15 8652977.225 9961119.045 9155508.732 9467389.372 9992824.665 9430032.702 11814833.78 9953090.541 9416783.424 9958292.937 9417690.066 9015041.996 9133898.398 8473537.734 9419648.622 5965600.394 5637004.643 5895241.444 7784236.007 - - - - - 570.6651 55.7 4 570.7718_58.3 396486.4227 0 535819.8674 762619.5737 919239.0138 524644.9444 772340.8644 912070.0312 676706.1236 900654.4933 947423.7719 969029.8989 738727.6048 746308.4665 707876.9427 1177037.281 1004959.574 617377.6404 909080.7387 849304.8311 871518.4611 822173.5091 484691.1832 765551.9439 607201.7169 625801.6487 1472404.04 835859.7261 972292.1204 686828.8534 919326.2616 817417.8842 498593.4068 558539.8328 782273.9359 713266.4189 530606.1296 660945.8456 751241.5698 751338.0146 636846.3215 599290.5067 846991.1495 729597.4116 1698989.479 821470.307 478293.262 1160790.056 0 0 1644457.433 946335.2454 462822.3507 399591.0583 919357.7683 972369.7548 913779.3543 1417050.434 1152281.13 930342.9131 968517.6311 784693.6565 895608.451 939823.0354 853062.8336 758631.3453 882805.0121 844315.3027 879862.6087 866572.7818 701667.4925 702569.1876 374625.0546 367737.9504 757222.626 882042.0394 696252.7365 712200.6433 744051.7449 773234.1617 828758.9138 783853.584 638167.9272 732933.3235 632965.8404 785512.5194 819082.4592 679101.6142 631778.1023 742971.7745 796077.7712 623192.2229 442680.1002 640143.5736 1335990.171 632555.9791 0 0 189340.3892 428865.3315 347598.4582 289284.8775 1137850.405 834540.1743 622176.3788 870240.9825 988899.1024 620915.3322 713756.611 0 0 1258176.043 880317.6613 1431179.844 1190273.644 800932.0674 870425.2749 1162477.297 1025491.905 1185524.139 314326.1938 550182.5945 1297371.859 604345.3862 1080916.211 961797.8273 973890.4967 639588.2698 979814.9832 1057504.526 832000.3068 674297.4538 752907.9905 869891.1075 790259.4786 888257.2029 1171548.787 593714.8947 1020336.862 408263.6382 485501.5706 346891.6921 272356.6371 1325738.858 0 0 270936.9637 346730.8158 356808.0198 489968.3004 773144.5933 1550268.237 842943.4989 823109.382 699398.017 915203.1473 655836.4652 674185.5953 1177892.447 1100876.311 805516.0099 996175.3648 472213.812 884055.308 1465147.762 641059.0678 684085.5068 385529.4102 500009.2695 727887.7624 855265.977 934612.1503 533172.679 1373405.994 1062771.358 871597.5958 795170.2788 886644.8142 1077435.197 819061.4182 841763.9212 731554.612 713474.0089 1207679.533 773697.1766 518997.688 406202.1078 449464.7212 293612.2905 0 1131755.624 - - - - - 570.7718 58.3 4 570.845_67.4 0 0 0 0 1567739.674 1579898.737 0 0 0 0 0 0 0 0 0 0 22853.46341 0 0 0 0 686253.4322 0 0 1339219.197 684061.8557 0 0 0 0 0 0 0 220745.8119 0 0 0 429185.3684 705202.3396 0 513113.7707 755191.6245 0 0 1815227.695 952042.9152 0 0 0 0 1607039.265 0 2036261.997 2538834.024 0 662285.2302 0 365054.2708 1132015.837 0 0 0 0 0 0 0 0 0 1074686.774 0 0 0 0 0 0 564365.9163 0 0 0 0 0 1096725.211 0 0 0 0 0 0 0 0 21869.26365 0 448249.2989 975136.6787 0 1071925.901 0 0 0 0 163069.1513 133755.929 0 0 0 188654.663 0 0 0 0 0 0 0 0 0 0 0 0 190418.204 0 0 633059.3478 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271516.5876 2228751.816 946406.0551 0 0 0 0 0 0 83964.40867 0 0 0 0 0 1025607.778 0 0 0 0 0 0 476430.638 0 0 0 0 0 0 0 0 0 0 0 0 1361004.713 1929829.625 0 0 824370.9065 811232.5059 0 0 712146.3771 0 619852.8094 92915.25478 0 0 0 0 0 C04264 S-(4-Bromophenyl)-mercaptopyruvate 2M+Na Unique NA 570.845 67.4 4 570.874_67.1 1491751.795 2627391.517 173866.5162 1153845.472 2029050.248 1942733.973 972884.1362 1372074.403 0 3214342.017 2440651.668 2765156.18 1865847.522 977629.1888 1534445.846 2917495.532 2108102.161 0 2675905.644 0 1377657.481 1923573.193 1488720.918 0 3259200.98 3186711.517 1997206.082 2424854.278 2875257.861 0 2453251.65 1904208.445 2730555.02 1906708.623 1389488.665 0 2726916.095 1607446.74 2133237.714 1181408.259 1352658.732 2070431.588 3579679.828 2177762.512 2342783.048 3992841.417 0 597707.7419 0 3506846.63 455530.5008 0 367830.3581 724395.8413 1432362.944 2840741.167 2526240.223 2046923.968 1486780.176 2359964.361 0 1097109.521 1229426.746 2852576.146 2835323.277 1973345.446 2090046.28 2082293.237 2536852.573 2824015.272 2017555.724 2015158.575 1881892.474 1590486.607 2784629.082 2361000.998 3139349.955 2775175.35 2506816.251 3409807.691 2328114.829 1641256.083 858723.1369 2600957.033 3224197.029 2299370.781 1099890.125 2774740.164 1260855.585 2209773.894 1077953.264 2532979.373 2342908.352 2204772.671 1228379.239 1893114.529 1313434.044 1715985.542 205905.782 1143900.607 1339819.77 1293803.991 1418297.96 1341889.465 1594203.562 1154994.01 2860149.934 2473413.433 2772593.796 0 2644497.722 1953876.243 4859302.396 1919401.482 1244470.455 2692702.45 1169209.578 1217604.237 2457752.932 2483948.002 1820686.926 820321.8444 2352579.644 1396454.126 2314486.159 2558824.818 2076673.804 3043095.017 4085101.632 3159227.661 3260428.48 1051671.083 3005824.807 0 3332246.318 2868642.75 2149013.586 1852235.48 1472020.535 2506671.544 2111372.282 1931326.196 1573084.02 1151721.726 1735244.131 0 733896.105 2226736.911 1363955.249 1579920.041 2865529.446 1560892.197 1208107.234 1114845.398 1790019.727 3222741.164 0 0 0 1768633.375 0 2339727.069 2158652.134 1920401.554 1824560.237 0 1383517.962 1380282.683 1370001.343 3270895.1 3530096.56 2174452.146 0 2180533.532 3137132.944 3201707.398 2517574.333 2222333.467 2900576.98 2171349.775 1621543.359 0 2515949.328 4002425.448 2525334.794 2287891.698 2675744.755 1265049.441 1133213.56 751576.901 521761.5201 - - - - - 570.874 67.1 4 570.9013_26.1 0 0 0 0 0 0 0 405108.927 639772.0639 2037406.921 0 0 837086.8164 556673.5544 888695.8181 0 91274.70756 302208.7078 389999.2675 428327.2886 1629308.298 266439.298 0 467812.5456 0 0 0 1555701.396 0 24745731.24 1547015.852 258298.5095 0 0 1037696.151 13180789.65 0 0 0 372199.2182 3580564.364 0 0 529700.5106 0 0 0 0 0 0 0 0 0 0 2394452.572 0 0 0 200187.5699 0 1868485.143 0 2067880.184 0 0 1769829.307 0 1105522.446 1997131.638 4486024.841 4127513.01 4639376.499 0 0 4367563.965 1015511.342 4904628.855 0 0 0 0 0 0 0 1193444.253 2114538.972 647505.7796 12135647.76 1597797.295 0 0 1798640.733 0 0 0 0 0 0 0 0 0 0 5481390.509 1336086.691 0 0 3000877.557 4864052.258 6637255.072 6909374.252 1315592.502 0 9273435.198 2460906.047 1897774.583 2729967.58 4403136.799 2577336.942 0 1361510.246 0 0 0 0 0 0 5678331.311 0 0 0 677627.4514 0 0 7223719.698 0 0 0 2473001.857 705768.1924 0 0 0 0 0 0 0 0 0 0 0 1044118.98 567219.9239 253486.8475 341908.6502 1514075.565 0 16564918.54 24382397.3 959372.3011 331925.998 0 369984.3694 0 453924.32 694804.5711 1085311.634 824977.0228 0 0 829800.1171 0 0 711999.1357 913775.9686 574251.4742 1510574.309 834293.4869 1871872.631 0 795728.4596 585398.5159 2075071.531 1599549.206 438729.5451 1989678.023 0 0 0 0 0 0 - - - - - 570.9013 26.1 4 570.9145_26.4 0 0 0 0 0 0 1207746.035 1254576.551 1344227.171 1163699.849 1270768.555 1155543.597 1709660.225 2242646.797 1359806.837 0 1338836.716 1122383.011 1425553.787 1381723.834 1093747.686 1062211.922 0 1475945.911 8624837.338 0 0 1954201.12 0 0 1596233.11 1130298.702 0 1104910.911 2006511.587 0 1325273.058 887226.0314 995962.4189 1154621.401 1160824.706 1415450.032 1050711.875 1368416.283 0 0 0 0 0 0 0 0 0 0 3513526.586 2446543.236 0 822787.3168 4270943.259 690869.3255 1515838.723 1725835.257 1354912.776 0 0 1626399.75 932784.6969 1455665.892 2289460.127 0 3790396.272 1658942.479 0 0 911184.4745 1889645.158 2059476.725 0 1182848.073 0 1553028.457 898270.3455 3855837.717 1686081.5 1669272.504 1179853.671 1553153.965 1206225.494 1266909.943 0 0 1462351.61 0 0 0 0 0 0 0 0 0 0 1531114.76 1567809.816 145451.0473 0 1975681.467 4251166.077 3902721.439 0 2034999.167 0 2218933.264 547199.6671 1954636.801 1678116.585 532247.9154 2027861.084 1336638.252 461877.6761 0 0 1335375.572 1323926.679 1144476.657 694083.6265 1183126.338 1552089.525 3092421.493 922140.8777 1077443.819 1368011.164 2975261.451 2466749.449 0 5136762.053 282464.0917 1219745.172 2050322.361 1830227.132 0 0 0 0 0 0 0 0 0 0 2106899.861 2081977.983 0 1223299.028 1514348.272 533661.8285 0 0 2052378.671 521996.0455 1304318.329 2205290.214 0 1021337.621 3088339.041 1156986.058 2851046.337 0 0 1768682.052 954757.4928 2516820.014 1667003.127 909022.916 1654077.007 2313994.314 748936.7342 5192746.203 1694978.55 2192895.162 1194885.682 4189433.274 0 1153382.312 0 0 0 0 0 0 0 - - - - - 570.9145 26.4 4 570.992_65.1 7195459.383 7358690.31 6641620.327 8183446.302 16452304.08 14335462.73 6931963.185 4428652.537 5557444.696 6186350.055 7138476.537 5019976.639 6895728.385 6593831.202 5774304.68 6896485.097 6671512.677 10380194.58 7981718.177 7505165.644 7472778.792 8461120.108 6812614.91 5658995.776 9458991.572 13060473.14 5846844.41 6307930.28 8655684.806 9531644.235 8751013.482 4450289.944 11576070.02 7894391.875 7785925.82 11483734.74 6084255.899 5953303.883 5807268.05 6812986.777 7989520.142 6957006.791 8266372.222 7512359.395 0 14126259.34 4012118.431 0 0 8236307.105 13742735.95 10308843.38 9707267.543 10614088.41 6085222.568 5486270.338 7460805.54 4494648.384 6580233.634 5848536.546 4565686.717 7597020.98 8844722.705 7005712.06 7049086.053 7926809.935 3838742.575 5966363.667 4569720.797 4808556.874 5550543.047 7244152.361 7072771.555 7924287 6289151.132 9528291.763 6339453.566 7799712.062 8239146.952 7224679.747 5998739.159 5247740.997 5214732.045 5923289.868 8109155.444 5174027.087 6675617.822 6661514.17 5758390.12 9471955.289 10984470.75 7584360.146 15778377.11 14669004.35 11525394.37 12447286.71 7971351.995 7024251.593 4173008.331 6760125.385 8216921.688 7530824.165 4042702.125 6660267.218 3864181.744 4766818.156 4306355.841 6592451.724 8106870.052 19737894.61 6881512.63 4328657.542 9372088.359 7130205.766 6504997.92 7905238.155 6344059.519 7517716.762 7498047.659 7420105.881 11263948.58 6278779.645 8785192.953 6845547.254 4374428.276 7239116.464 5932939.522 10847299.85 10945853.32 6413154.121 9555020.132 8492230.339 7797064.889 8919013.155 9639261.27 8656771.917 7750369.366 8789303.613 12369707.75 0 11407101.05 12699808.67 7903013.464 5326596.562 6090968.189 4091586.835 5530621.315 5140074.546 7737559.302 10920221.97 6083873.742 5675489.003 7004035.418 8267728.37 8822698.595 9210628.482 8604316.7 9518624.513 6667479.156 5973131.745 9939873.401 12338318.78 11490076.97 10120329.85 6304796.961 8072165.078 7753598.903 8597457.53 8754896.555 14056236.5 10458736.79 4739937.085 4408411.762 5747337.922 11283486.18 12464690.32 9515712.413 4823401.537 10471370.45 6245806.58 8440171.627 7007506.29 4104932.393 8973378.259 9131172.427 11731637.43 12670904.73 5263201.288 4515640.398 2526286.035 3400026.462 C18431 Iodosulfuron-methyl-sodium;Iodosulfuron-methyl sodium salt M+ACN+H Unique NA 570.992 65.1 4 571.0101_81.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12123338.27 0 5876085.617 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9236626.47 6916054.472 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6172509.001 0 0 0 0 0 0 0 0 0 0 0 7812512.025 6190589.082 0 0 0 0 0 0 0 0 0 1482664.444 0 0 3878622.407 0 0 0 713754.2852 0 3814795.265 8184584.191 0 0 0 0 659741.0534 764332.6871 0 0 0 0 0 624546.1278 0 1290322.732 4454017.303 0 0 9114083.054 0 0 0 0 0 0 0 0 3944181.929 3854476.447 5330309.369 0 1446461.988 0 0 393520.2821 0 0 0 0 0 0 0 0 0 0 0 6085519.98 4272037.353 6409470.198 0 0 251941.676 0 0 0 0 360827.6694 0 2445839.861 0 0 3604914.859 5833117.51 0 0 10452058.49 0 0 0 0 C00002;C00286;C01218;C04037;C05385;C14899;C19969 ATP;Adenosine 5-triphosphate;dGTP;2-Deoxyguanosine 5-triphosphate;Deoxyguanosine 5-triphosphate;Deoxyguanosine triphosphate;6-Phospho-2-dehydro-D-gluconate;2-Dehydro-D-gluconate 6-phosphate;1-Phospho-alpha-D-galacturonate;D-Galacturonate 1-phosphate;D-Glucuronate 1-phosphate;1-Phospho-alpha-D-glucuronate;3-Dehydro-L-gulonate 6-phosphate;2-Hydroxy-dATP;2-Hydroxy-2-deoxyadenosine 5-triphosphate M+ACN+Na;M+ACN+Na;2M+Na;2M+Na;2M+Na;2M+Na;M+ACN+Na Multiple InChIKey=ZKHQWZAMYRWXGA-KQYNXXCUSA-N;InChIKey=HAAZLUGHYHWQIW-KVQBGUIXSA-N;NA;NA;InChIKey=AIQDYKMWENWVQJ-AQKNRBDQSA-N;NA;InChIKey=UOACBPRDWRDEHJ-KVQBGUIXSA-N 571.0101 81.8 4;4;4;4;4;4;4 571.0291_60.6 15628205.63 0 8547741.617 10321893.48 42064006.37 37581806.37 15347782.82 16336218.57 17625101.69 18572079.59 14624357.14 15401004.71 22580107.05 20689633.59 20334044.52 21349058.75 25277982.53 19716765.54 17338240.34 14524331.83 14849755.86 25835081.35 21708206.23 18834033.41 34404421.13 33429837.55 18951719.55 12530863.77 23653256.23 18775987.63 19911809.17 20229696.95 25768492.76 25606324.58 25364847.34 15623814.53 19876959.02 25574977.67 17585177.96 23390817.24 24971861.58 34862182.99 21997378.65 23776914.96 37193578.72 40341967.4 8763752.572 14111384.9 12031381.29 0 10421776.37 14375463.15 25102555.52 30188558.6 17498937.21 14284578.11 16557740.29 14603214.37 18258782.15 11553829.63 20695626.49 19496779.09 26097420.51 18185065.08 25350301.33 17147031.99 12402494.9 15584598.93 12103943.32 17975698.83 22211879.14 33131873.88 29120668.31 28539035.95 18579525.22 22973742.92 25347071.45 16007311.73 19149698.52 19152914.8 16770986.99 20819984.03 20152968.18 25127754.22 31794718.53 17845546.11 22831535.82 25572154.97 26029785.02 32771406.35 31802632.4 23568624.56 41428117.65 41161402.59 8172717.846 15976578.76 0 0 6540502.51 6195408.402 24854942.94 24164110.84 15961882.41 21354458.51 26981588.66 27125597.19 17341360.36 26396536.42 25184477.62 0 34069229.49 12649045.5 30934303.69 17201049.18 16228315.81 22918261.44 24654174.21 19053349.71 19317923.56 16546346.75 23982554.75 21515367.61 21548402.66 30974466 24596998.04 21485713.73 19191433.13 24419615.54 28800194.44 25383917.07 25043729.71 24150588.47 25544980.31 24764255.8 26649919.75 20021714.83 17863818.85 31414412.94 19775305.62 39731554.94 33851984.08 32934195.16 2851869.6 4572886.921 0 0 0 0 22518340.16 22513046.15 28216786.34 19888564.58 15785788.19 19920834.23 23068420.92 27265661.86 24763819.68 27696573.37 13726124.54 16834985.96 35834455.81 25233556.73 24242720.54 26820766 19213071.02 28114732.79 18876288.05 22741437.31 20699127.87 34582092.84 28392143.01 13020724.89 15379563.62 14384120.07 28026905.6 35750864.81 25605324.26 14461084.5 44983004.89 21723677.7 19005650.12 19908468.66 24706988.79 14268161.9 24409846.85 30101490.96 23695319.52 0 0 0 9026851.468 - - - - - 571.0291 60.6 4 571.0847_82.6 0 0 0 0 0 0 0 0 1787075.965 0 0 0 0 0 0 0 775806.4788 0 0 0 0 0 1000495.1 0 0 0 0 0 0 0 781799.9299 0 0 1257644.937 1013016.422 0 0 0 0 1251079.824 0 1605758.553 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 868089.0418 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1164371.113 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1148733.701 0 1343302.037 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 771231.1829 0 976927.5793 0 0 0 0 0 0 0 0 0 0 0 0 2017906.129 1163515.843 0 0 0 0 0 0 0 0 1132410.943 0 0 0 0 0 0 C04359;C08728;C10052;C10053;C10069;C10092;C15218 1-Deoxy-D-altro-heptulose 7-phosphate;Riccionidin A;Athyriol;3-Methoxy-167-trihydroxyxanthone;Bellidifolin;3-Methoxy-158-trihydroxyxanthone;Isoathyriol;6-Methoxy-137-trihydroxyxanthone;Swertianin;128-Trihydroxy-6-methoxyxanthone;2244-Tetrahydroxybenzil;Bis(24-dihydroxyphenyl)ethanedione 2M+Na;2M+H;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na Multiple NA;NA;NA;NA;NA;NA;NA 571.0847 82.6 4;4;4;4;4;4;4 571.3586_38.1 4782928.108 6204413.269 8402213.939 8710244.586 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8102705.085 9534209.373 7201130.18 7050342.201 10960523.28 10590499.91 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7857077.375 7869226.104 6273132.425 6724448.307 10281525.32 9478695.268 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8799249.919 8181865.458 6396170.924 6942261.539 9017442.878 9351227.481 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5008787.31 7796261.248 4721569.724 0 0 0 974217.932 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8987216.412 10247459.22 6644871.426 8415138.62 C09546;C11218 Isococculidine;Erythrinan 12-didehydro-315-dimethoxy- (3-beta)-;Gramicidin S 2M+H;M+2H Multiple NA;NA 571.3586 38.1 4;4 571.407_25.9 0 0 0 0 0 0 2234378.313 1959540.888 1981503.255 1806994.138 1610035.338 1340688.388 2657592.527 2441239.106 2888229.586 1505311.617 2300334.029 2354949.144 2164030.216 2201446.199 1386929.274 1291461.525 0 3394881.983 0 0 1323536.401 4480247.248 888562.8847 38755552.99 3291155.766 1889819.674 865453.1779 1497924.39 4062809.177 27088173.66 1434457.066 2139173.593 1754253.137 1724397.323 2053018.063 688497.9112 1610780.082 3024775.423 0 0 0 0 0 0 0 0 0 0 7860772.424 3699366.943 0 4352419.549 11996899.5 3456794.783 4044109.879 0 5695869.06 3594355.464 3270683.315 9064164.459 7482981.507 206201.322 6711131.98 0 13930159.45 5080226.916 0 0 1974595.087 6297036.49 6244116.679 2863275.51 4799296.908 0 6157511.238 0 5809809.812 2225080.062 2094464.451 0 5529790.835 3040288.295 3909444.431 1990332.013 2586530.576 3563883.53 0 0 0 0 0 0 0 0 0 0 3804452.898 5155941.694 4046152.808 2625678.317 6343051.303 11530423.12 12897863.54 4826953.066 6582130.102 0 2888925.988 3849272.665 8902946.017 2688608.544 5387195.436 13529812.23 2969447.281 5202701.236 0 0 7981918.365 1449016.054 3206993.221 0 0 4583121.406 2076866.725 0 0 2229316.352 4012432.868 16115863.88 1888905.191 5837775.716 989346.3899 0 6382633.558 5321836.663 0 0 0 0 0 0 0 0 0 0 2828768.084 1553653.611 1654955.505 1367608.125 2047102.783 1303677.937 26526167.52 37501477.23 2157949.533 1238469.208 3362670.394 2084034.181 619917.5196 1838865.326 2071197.186 2828364.105 2735669.777 0 0 1896637.98 2283414.855 3808417.086 2111178.045 2424113.679 1772552.194 2582885.485 2427361.497 5011692.293 2582413.812 2839251.925 2545260.686 3087270.674 2459717.371 1256307.504 1102467.005 0 0 0 0 0 0 C08617;C17538;C17841;C17890 Asiatic acid;Cimigenol;Dahurinol;Euscaphic acid M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple NA;NA;NA;NA 571.407 25.9 4;4;4;4 571.7279_24.9 0 0 0 0 0 0 725641.3555 309777.2914 0 0 205471.0709 1132084.254 0 1560912.799 1051611.543 1807220.149 234801.6862 419633.2869 2446756.845 0 230358.8565 1137146.782 0 382326.1267 0 0 1065859.135 640549.3876 0 3508826.39 962637.6769 0 0 57887.21624 343472.7715 1399137.133 296281.1973 476168.8398 246025.9023 168675.9362 95840.27839 178244.7287 434932.5618 0 0 0 0 0 0 0 0 0 0 0 454918.7014 0 0 632163.8451 401970.5504 3799353.798 397297.874 1588664.205 661098.7849 1566317.349 0 1020588.957 832001.7839 524910.2092 1061294.722 500646.9627 1763433.902 535195.7336 0 0 411645.5695 0 440090.5975 0 310786.0188 196924.801 813452.6448 874077.4994 554942.6167 309084.7635 618229.0519 0 491140.7092 0 2164895.745 406070.4069 582239.2196 2299385.359 0 0 0 0 0 0 0 0 0 0 214137.4937 497521.4872 2021039.911 222439.8649 821977.8903 1327178.852 1156387.468 1449242.598 0 0 691675.6604 0 1558363.986 953142.4764 253613.2165 432013.479 413768.7065 1046248.39 0 0 965091.4469 0 715267.6931 0 202603.9173 1761841.979 549505.6347 0 0 310176.2203 876260.7359 1354533.233 0 765214.7057 535947.9514 0 460871.096 1969702.656 0 0 0 0 0 0 0 0 0 0 266554.6067 427273.2616 0 305435.1974 236108.2697 147548.7802 3560305.169 4788765.229 583431.8729 153644.5545 311223.5471 358861.9962 0 304944.2228 910397.4306 607516.4185 1507103.567 0 0 1858008.222 449167.7337 715771.9556 284831.3167 1201493.488 677796.7624 593423.9529 307148.9108 1594865.875 0 584064.468 330591.4663 716290.0712 1044458.36 166433.206 0 0 0 0 0 0 0 - - - - - 571.7279 24.9 4 571.9022_26.3 0 0 0 0 0 0 7704517.121 9974002.893 12112401.57 9373187.702 10856794.29 14374869.53 20313047.06 13201280.5 13482351.39 11934659.09 11372652.39 11479785.02 17961357.35 12484214.56 10522503.32 10767305.74 0 16061642.19 0 0 11558251.83 24739875.17 6975767.436 6016209.486 20325275.7 9174146.031 0 14364246.01 14908030.5 4814184.228 13803161.09 10763803.08 9066076.674 11063467.88 14165339.42 11297134.19 8364980.779 9878915.336 0 0 0 0 0 0 0 0 0 0 20780205.03 9373393.806 0 11100361.77 14286747.73 11572248.95 12203330.14 9775197.945 13754605.53 6065657.057 9435971.326 18237045.9 11602369.13 10893021.54 14412470.08 6447715.481 27101398.91 12525077.61 0 0 9610702.399 14176914.02 12584345.83 7494670.772 11246931.6 7098659.574 13775362.9 10799440.03 18617294.97 14172451.9 12961579.02 10929318.65 10675308.63 8327759.127 10515084.76 10000082.57 8679373.316 10895018.22 0 0 0 0 0 0 0 0 0 0 11149148.28 13820602.11 8890703.609 6782655.409 15698649.11 22514259.1 23680695.82 17849040.93 12602735.46 6311846.829 10948408.93 13271843.59 15033684.95 11491174.1 9041446.195 14330410.69 12662629.24 10692792.9 0 0 9768484.597 11187623.94 13311680.33 8970651.102 8601579.282 10669933.59 13551316.21 14512088.26 8633887.702 10184906.12 18707464.1 19634018.95 10396387.91 7793820.73 9663690.583 8905556.65 12266160.64 14680992.8 0 0 0 0 0 0 0 0 0 0 14395658.72 8785686.667 7323146.371 8141068.912 12150924.78 6030368.18 0 6523941.288 17518117.12 8585514.526 11522143.25 9061911.785 0 10009765.28 17096781.28 11602671.92 16499674.25 0 0 14481359.46 9940916.86 18044363.5 11155707.06 11457056.82 10539278.67 16606244.71 9656614.655 26851686.99 14205026.01 15225934.11 13465259.1 17282264.82 10289853.67 9316520.302 5791880.958 0 0 0 0 0 0 - - - - - 571.9022 26.3 4 571.9532_67.8 1044074.901 685193.5247 1460458.324 1922474.924 1402044.123 333992.8633 0 0 0 0 0 0 3723258.202 0 0 0 0 0 0 0 0 0 5316100.611 0 3853710.598 2008385.006 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 690636.9786 818780.754 1121740.221 1334214.561 122994.7246 827642.7387 1224549.732 874355.5666 0 2527759.812 0 0 0 0 0 793310.0936 0 0 0 748249.1913 0 586872.5365 0 0 680260.598 0 0 0 1965594.694 784790.824 0 0 0 0 0 0 993336.253 0 0 0 0 10193783.82 2021742.481 0 0 0 0 0 0 893984.3139 1045974.716 1474231.999 783424.0963 588152.5215 1393290.855 2368065.384 0 0 0 0 2932990.998 0 0 0 0 0 0 0 0 0 0 1816623.15 0 0 0 0 5780219.718 0 0 1146513.229 0 0 0 0 0 3642629.09 0 0 0 0 0 0 0 0 0 0 0 0 1393364.715 1928245.195 91677.535 615747.4139 944318.1524 1526698.978 2925572.246 0 0 0 0 0 3202462.158 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2768043.817 0 0 0 0 0 0 1472863.497 1290595.469 1639210.808 689645.2141 630521.37 1573545.118 C18766 Sulfluramid M+2Na-H Unique NA 571.9532 67.8 4 572.0224_59.9 0 0 0 0 1550390.117 1391178.626 533938.5052 0 0 0 0 0 0 0 1618985.103 432635.1586 1039176.942 1501433.48 0 0 0 781391.3509 0 0 873974.8616 2154742.584 601233.2313 0 309129.8066 0 0 1013601.291 1969812.772 407408.4457 732349.7227 0 0 2267028.233 404700.3996 2318635.62 2576855.904 2676542.33 0 0 1287926.037 2768279.373 0 0 0 0 0 0 0 1399600.683 311737.1866 0 849735.0362 1139423.03 0 0 0 464689.0294 861185.9094 357588.5171 0 997142.4897 0 677629.8987 0 285469.5061 1359992.172 2621863.091 1202179.651 1369801.476 0 738009.7223 1008202.934 656826.0194 707757.1615 294498.6878 239604.7442 1231902.869 0 2529774.048 2265827.704 0 639683.38 716963.7107 1952273.667 283052.5983 696669.1189 614624.1533 1495654.367 1280209.378 0 0 0 0 0 0 831423.0878 929694.1938 714856.0927 733104.0983 730080.9334 752696.5592 792319.6376 792156.2296 1681883.12 0 908422.0936 0 647461.7836 0 712474.7053 674140.2957 744278.6046 0 821439.3914 953572.2222 917349.1002 1320993.682 735682.2494 986066.4798 491164.6697 748942.5908 658557.259 4122657.94 767424.4349 0 2616278.05 618165.7212 765367.7715 645542.2622 3106880.578 676037.2701 503372.8539 982210.2361 820362.3627 813518.0531 1019183.106 1143595.779 0 0 0 0 0 0 1613006.743 539016.198 564721.9116 1150924.084 712225.3488 0 1504710.168 947987.6877 0 0 0 0 1237357.419 566088.8527 1720208.871 634811.144 0 1152281.346 1726662.009 1765943.696 1714547.159 2634926.214 684254.4293 0 1173357.999 0 0 0 1605820.623 1115384.361 1680741.054 0 0 3229533.659 0 311822.1822 950113.2959 1950770.729 772237.8581 0 0 0 0 - - - - - 572.0224 59.9 4 572.0666_25.3 0 0 0 0 0 0 0 435964.8255 1107599.522 303941.2959 800843.676 646367.2734 1862166.211 1824594.782 1534243.897 1233941.198 1406896.634 0 1452686.152 659650.6427 854426.1554 784907.3057 0 2260890.872 0 0 1536903.479 1860204.924 0 7337859.647 0 0 0 0 991321.376 6000908.118 237917.1353 0 598900.9591 0 0 0 1494919.615 1257607.479 0 0 0 0 0 0 0 0 0 0 3829384.251 0 0 1418800.37 2886516.528 0 1667531.137 0 0 0 0 1036922.396 0 1933357.08 1366340.677 0 3909605.62 0 0 0 3800125.13 708008.4678 0 798974.4176 1264486.616 0 1875080.383 0 1737282.031 0 0 0 1416658.364 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1799977.717 1491698.787 1520498.329 1308855.716 0 4062948.383 418006.2285 0 1913795.152 2796264.013 937809.6749 3714206.861 0 0 2809758.021 0 1178202.952 0 0 192792.192 0 1916489.218 1535182.716 4359311.978 699063.3785 3306198.934 535178.0392 2261282.541 0 0 3104157.383 0 0 973390.8296 1748849.977 1967071.101 0 0 0 0 0 0 0 0 0 0 0 739480.5933 685845.0791 924287.8058 0 1005941.332 0 4202144.876 8611674.063 1082784.197 0 1227424.166 696250.9367 0 1901596.04 1199025.37 1379980.868 1458348.494 0 0 1622466.514 0 2176008.611 1348847.577 1173096.308 0 0 0 2458652.4 0 1983548.127 1032390.709 2177187.362 0 965785.5722 0 0 0 0 0 0 0 C04613;C19823 UDP-2-acetamido-4-dehydro-26-dideoxyglucose;UDP-2-acetamido-26-dideoxy-alpha-D-xylo-hexos-4-ulose;UDP-2-acetamido-26-dideoxy-alpha-D-xylo-hex-4-ulose;UDP-2-acetamido-26-dideoxy-beta-L-arabino-hexos-4-ulose;UDP-2-acetamido-26-dideoxy-beta-L-arabino-hex-4-ulose M+H-H2O;M+H-H2O Multiple NA;NA 572.0666 25.3 4;4 572.3726_38.6 7537347.746 4490581.709 0 5119670.903 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4428111.182 0 4129461.249 3593936.169 8128454.029 7780184.109 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7011451.575 5348418.381 7783806.4 6904959.159 5365618.556 4415818.183 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5576407.638 5689730.852 3873846.492 5734383.602 5809402.645 6264789.42 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7512164.553 6177031.236 4421432.749 9235008.681 C20561 2122-Diprenylpaxilline M+H Unique NA 572.3726 38.6 3 572.4025_26.5 0 0 0 0 0 0 4867876.187 9568971.143 0 7584316.17 0 10797374.64 0 9065324.2 12251768.35 8411501.526 8367976.157 8790541.469 11955711.94 10835482.03 8222642.769 8199810.324 1433736.613 14177993.04 0 478373.4259 8065863.696 22357843.68 5404281.722 67220742.08 18131014.96 8304469.597 2097757.958 10038894.61 11946904.71 53620113.97 11130942.95 7286194.536 5895260.945 12043342.95 11808202.69 8121350.335 7402513.093 7893846.662 0 0 0 0 0 0 0 0 0 0 22352249.9 1864955.747 0 13170226.51 21765928.79 11383369.14 14461238.93 3613060.704 18534980.3 0 0 24301668.42 16533085.72 5948965.894 16783237.36 2391122.886 45626160.44 15962417.51 0 0 8732607.599 23568962.91 21111253.07 0 12779198.75 8283541.069 16710294.04 6774343.855 27414114.06 8807141.722 15264782.2 14231277.32 0 5618029.173 8389893.501 9463920.742 7276466.979 15895950.78 0 0 0 0 0 0 0 0 0 0 11352740.35 16619789.24 5885934.394 4633646.689 18825723.81 40981473.61 43543573.72 0 5844850.361 2818966.533 12840653.66 22674350.74 22380482.64 8003499.332 19723999.36 26049613.2 13019863.88 6670207.017 0 0 10030565.42 6015632.158 17934807 2828945.59 4813969.131 7357920.85 17944053.28 4640628.403 0 6727425.268 26382522.64 23645321.38 4766812.108 0 3352558.203 6437678.812 12179503.12 15104947.71 0 0 0 0 0 0 0 0 0 0 11428299.32 8233161.911 7671067.119 6627377.187 9691826.744 6462845.561 52520072.46 68973873.19 12354622.44 7584241.327 9855841.612 8923331.648 0 7309557.974 15173928.57 10647052.69 12919604.24 0 0 11385044.28 0 13635991.22 9621666.366 11037664.43 9816509.936 13561587.95 8653890.708 17070971.12 6864920.741 11851820.56 9492208.677 12485229.21 9492916.9 7931044.54 6165050.401 0 0 0 0 0 0 - - - - - 572.4025 26.5 4 572.419_25.4 0 0 0 0 3195336.677 0 8419669.984 14087752.75 16483406.53 11254924.28 15358171.68 14678831.75 27445561.17 16712676.16 17177445.97 13000071.68 12793760.85 14368045.54 19485265.59 13833438.27 13278162.58 12530077.52 0 27087053.44 0 0 11448697.38 22171101.92 8861997.757 0 31402263.39 11230686.04 0 11661779.58 12772728.92 0 13948551.24 10255521.95 11293360.11 16247926.25 15757244.07 10569986.09 12652277.26 11404698.93 0 0 0 0 0 0 0 0 0 0 23497067.5 10104217.86 0 9182905.913 17623411.02 14028673.21 15881830.9 10754674.03 17777897.81 4017708.005 12526779.57 24206455.64 11816534.63 10024837.05 14894043.1 4075280.584 33561678.65 18212091.42 0 0 8849754.36 17869373.6 18322844.17 11746907.32 13637028.64 13417836.66 15902399.04 9585779.534 25014434.76 14843597.99 22539269.13 17977487.47 19265158.64 6434435.71 11521905.03 9914568.356 9858001.837 14045880.39 0 0 0 0 0 0 0 0 0 0 13308960.91 15925931.82 9331323.195 6583175.878 16248275.05 24446282.52 30861793.47 31112493.33 14832452.56 9881249.401 17709824.14 15823184.69 20892150.33 12287657.4 12790022.59 20283022.44 15184399.24 14303929.61 0 0 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24409.9806 24420.91974 23296.45905 44610.23154 35742.92613 31015.77432 26401.10986 28300.80445 26390.58352 0 37720.84586 32269.85345 0 46295.27138 91597.22885 36042.61719 59672.39066 47026.95514 58430.28265 0 32109.06878 30535.4843 24496.8745 23774.06588 0 30035.38 0 26940.73953 90150.47644 0 24652.80879 32757.16103 38382.14763 43976.17442 780289.4595 30467.99189 38250.0524 36764.9098 41129.31571 28498.32811 25486.76316 28554.88138 26631.86372 28336.71784 27669.22411 64334.11404 - - - - - 572.8333 13.1 4 572.845_10.2 0 0 0 0 0 2195514.342 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139561.0806 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1313152.83 0 0 0 0 0 0 0 267094.1698 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262557.939 185148.4195 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1102049.216 0 0 0 0 0 0 46643.94404 0 0 0 0 0 0 0 0 0 0 0 0 0 58689.40591 0 0 0 0 64402.90968 0 1218719.714 0 0 97390.84329 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3047536.987 0 0 0 0 0 1138549.113 0 0 0 0 0 0 0 0 0 710899.9544 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 572.845 10.2 4 572.9048_26.5 0 0 0 0 0 0 873550.6664 1815723.423 1934492.09 2548069.325 1957895.203 1645897.751 3218400.667 0 2368233.448 1689305.598 1992514.472 1631453.492 3115496.456 1964927.493 2505948.87 1294118.844 0 3375964.184 0 0 1318243.462 3771259.018 1119275.133 25101803.23 3706820.959 1886283.383 0 1595814.99 2279803.32 21075603.4 0 881905.2705 0 2456801.606 1828010.303 1451581.164 1886296.638 1644227.621 0 0 0 0 0 0 0 0 0 0 9171234.759 2077039.633 0 4863504.444 3639675.27 0 2054032.877 0 4963999.105 0 0 0 0 1607275.712 4219851.678 0 12107490.55 4007655.892 0 0 3739583.672 5299564.416 7501056.721 503499.1834 2815238.006 0 4720649.508 691468.3629 8422405.456 3152088.797 6160037.415 6397963.004 3222770.66 1164096.059 4167014.454 2361883.682 3295649.895 6214765.942 0 0 0 0 0 0 0 0 0 0 1699785.702 5310027.584 0 0 5207173.315 8280512.402 7271072.154 2632052.896 0 2171063.657 6322489.086 10593347.85 5445463.156 4736891.661 1791584.7 11570404.74 2505890 1882977.391 0 0 0 3462427.577 3614402.739 1755920.73 0 1773865.121 4348639.001 5809624.734 0 4193161.157 5527949.999 9389436.382 1428219.834 0 2521360.909 1713391.219 5164076.838 4681700.294 0 0 0 0 0 0 0 0 0 0 2786643.594 1125429.03 1649527.999 1651615.67 1926363.347 1492345.88 21711840.78 23668056.44 0 1917181.607 2594717.011 1744253.445 0 1069172.912 3002090.647 2478738.592 2457861.666 0 0 2260535.378 1653568.823 2807401.968 2679424.052 2696159.293 0 3012915.728 2585924.694 4820237.926 2436752.811 2283008.829 2185918.801 2687666.216 2352021.067 1241635.709 1398786.436 0 0 0 0 0 0 - - - - - 572.9048 26.5 4 572.92_25.8 0 0 0 0 0 0 6446963.393 11598317.87 15089749.75 10037215.5 11966870.49 13442768.06 25402711.78 14034905.68 13022009.76 15122617.13 13486310.67 12268973.22 20526287.84 14993902.94 10160379.91 12619920.02 0 17932626.55 0 0 11126483.04 28122379.16 4496101.491 0 19264530.29 6758212.578 0 9872087.448 10850316.36 0 11737912.82 10483662.62 7975071.804 13328915.42 11651926.12 11383579.7 12644759.76 10719132.8 0 0 0 0 0 0 0 0 0 0 24198761.41 9170599.849 0 11120241.58 10489443.94 14384816.66 11970395.77 13093719.37 19375552.71 7577483.403 8128282.053 21055311.17 12220402.42 6666054.603 9826736.172 6230803.254 28342516.65 16097372.01 0 0 9158098.206 15857443.49 14989611.07 11204315.06 13309031.6 11739258.72 13819182.53 10472444.82 22896796.19 13729338.23 17538825.66 12949012.32 14776920.43 7887455.121 12500493.65 9464913.407 8453375.961 11385236.64 0 0 0 0 0 0 0 0 0 0 13096160.95 17593059.26 7178237.828 6455551.805 16539919.65 28105125.17 30996169.23 16232558.24 10290681.72 7835763.696 14494349.99 14241653.84 16759562.53 11565591.78 9814209.178 16638537.54 15248837.77 12980906.75 0 0 11042458.77 12559926.49 15383903.47 11729637.22 9556457.342 12246090.81 18154080.28 10121237.06 7798128.573 10345422.78 20568684.7 21378099.97 8393042.776 8010745.614 9849046.479 12398022.79 9797574.169 14865269.43 0 0 0 0 0 0 0 0 1662348.193 0 14428572 10685046.93 9138930.674 9622062.901 14576171.53 8478913.229 0 0 14254576.33 10176110.21 11137671.78 12503765.58 0 10957067.96 21010540.07 14421703.44 17346664.17 0 0 15021459.48 12113529.13 25499572.77 12300167.59 11411714.36 13566882.11 16907185.06 12837000.1 29549199.37 13696600.43 19108543.68 15429631.64 20009670.79 11574998.2 8331449.437 6152257.818 0 0 0 0 0 0 - - - - - 572.92 25.8 4 572.9642_61.7 2950301.486 430218.2507 1958601.094 2479058.904 514294.6189 0 1071344.263 2204096.664 0 3396537.422 4624847.167 3983838.205 1865210.328 0 1417859.763 2961808.59 0 751472.0096 0 3141339.146 4866995.528 2658945.145 0 0 1962071.546 0 1024141.105 3562556.959 2073949.135 0 448972.404 1725960.604 129132.0183 0 1908070.513 0 1668978.166 2047483.807 1891039.805 1237765.55 1223772.884 0 2935051.011 2837691.383 1815557.706 0 2197162.406 2351720.602 730593.2656 0 0 0 0 832999.5932 1494136.007 2860642.978 2162959.229 2159204.093 1456841.591 7197681.185 1398208.251 2093606.901 0 1587877.896 2291345.849 1920008.793 2606225.744 3405254.674 0 2433081.952 667529.9991 593830.0617 0 0 1508347.337 2278849.805 0 1499519.441 1147492.426 1243280.195 1685059.861 1447279.043 0 1923201.427 0 0 1322027.307 0 2730975.65 0 2556665.185 0 0 0 0 0 0 0 1714607.423 2550559.466 1693677.307 668555.5089 1983441.047 2279545.05 0 2012021.52 1576288.073 0 0 0 0 5483249.044 754711.0585 2923424.458 986055.1134 1096238.174 0 2972015.143 2785149.691 1726495.685 1612361.539 0 1976170.476 0 825511.0747 2629831.164 1262713.464 0 0 2724336.865 2599361.013 1167095.488 2540352.496 1021449.425 3453884.707 1638388.536 3052340.332 2192296.215 0 0 0 0 1966464.327 1028418.314 0 0 2556105.654 2546327.386 974865.4153 1826818.664 0 0 1175870.951 1325671.919 2640336.946 2386232.969 0 0 3087554.036 2844899.319 595325.4799 4398609.762 1333160.87 0 0 2252094.61 1444463.167 0 650115.9708 659815.3641 722264.3321 0 1140862.911 3646690.497 2786850.892 830762.1309 0 2494599.787 0 0 3144197.179 0 2104069.383 2591291.25 475026.6989 0 0 3079355.395 2906547.588 0 2330022.385 C05696 3-Phosphoadenylylselenate;3-Phosphoadenosine-5-phosphoselenate M+NH4 Unique InChIKey=AZRLZPIFEZUZLW-KQYNXXCUSA-N 572.9642 61.7 4 573.0074_92.7 0 0 0 0 0 0 1834435.846 307662.9212 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401007.6684 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2442033.728 649002.7479 0 530753.1535 2486302.189 643205.7803 0 0 0 0 1306464.806 0 455238.0035 0 392288.7109 0 0 0 1542594.228 0 0 659039.6221 432486.1954 529923.7492 0 553143.5264 450185.5323 488035.3717 0 0 720150.5406 0 552601.1077 0 392875.6222 0 606699.2251 0 1124128.435 0 0 0 0 0 0 0 0 0 549809.8109 543085.8213 0 914751.4335 0 763123.2703 332128.0396 449909.6009 0 0 0 576082.6302 0 2439165.983 387633.2729 543130.6028 1540981.691 588732.1463 600148.4803 567968.7231 2196557.796 625212.6206 0 426360.0058 0 488242.8055 432446.7035 533227.1242 0 0 0 0 307581.4217 840475.9778 0 598227.9439 1543027.067 514686.3016 842316.0342 0 0 0 0 0 0 0 0 0 504944.213 488588.8052 0 1371126.8 0 1971146.367 0 0 0 0 253934.3259 624432.3006 813294.562 0 0 0 0 0 892878.8258 1481783.802 1905533.171 0 0 0 384848.7531 0 0 0 0 0 0 0 0 0 640388.0252 0 0 0 0 0 0 0 0 - - - - - 573.0074 92.7 4 573.0244_60.7 5811633.271 0 1516597.083 0 11102273.85 15027117.34 6462018.37 7548426.439 8236959.173 9116339.324 5559770.166 4983966.278 6746197.073 7591467.216 7657821.553 7476220.254 8660996.393 7268996.412 6866477.792 5712359.879 4291180.457 10426040.29 9960903.646 9578055.282 12716027.41 12655658.38 7365325.168 6023691.093 8137473.622 8184332.162 8047199.518 5917522.394 16947526.08 11261497.73 17596493.2 6203077.792 7027182.659 11929848.94 7147868.158 10045482.75 9711650.566 14228072.01 8268644.623 11295515.56 12585847.03 16792754.78 0 0 0 0 2689078.554 2488649.618 10567701.34 11742080.08 7729564.763 4940426.788 6001649.089 6015561.741 7788952.949 3670296.539 7315456.294 8844528.606 10978177.33 9666139.198 9025278.069 7520426.151 5632827.488 7243219.829 5296472.044 7167573.581 11096617.29 12292934.76 11108221.15 11567800.84 8055064.557 11712792.82 11391733.15 6825685.64 8811767.82 7956836.472 7962989.242 10189059.17 11417393.53 9324769.014 11310125.82 6247318.373 8065277.535 10114816.72 10200166.81 13874909.52 12537370.39 14432709.55 16952914.1 19598966.58 1430852.175 2001186.899 0 0 0 0 9433154.204 8296773.269 5977685.424 8367556.084 9487389.806 10466945.14 6929099.81 12003821.48 8284092.061 3693316.797 18361542.68 3593427.018 13822571.36 6548614.974 6965845.31 9032064.154 8605609.743 8781725.719 6884931.287 8236488.558 8288525.12 8583226.019 7380471.232 11426412.57 7452762.049 8745725.67 7508143.033 13121442.17 8693443.863 9104635.195 13028694.6 9333097.495 11584087.39 10118590.08 11731078.72 8750587.033 5709274.285 11899578.12 8145233.062 17293531.37 13339231.47 11597207.4 0 0 0 0 0 0 7536537.961 7405163.811 9181587.23 4696472.94 6127909.39 6556768.37 7811141.284 12069336.51 9173804.891 9461864.724 5313948.153 5903558.289 11456716.54 8313695.972 13453692.75 9467964.135 6874634.356 11661392.41 8180509.068 7303640.893 7250427.018 15117130.71 9755447.867 9084003.264 4519852.977 7586034.369 11231819.09 12103772.51 17358739.1 6704193.142 18939618.64 7085807.832 9944492.345 9150069.599 10189734.89 5386058.302 9037112.99 10316737.33 13984704.54 0 0 0 4136770.233 C06620;C11930;C11931;C17139 dTDP-34-dioxo-26-dideoxy-D-glucose;dTDP-34-didehydro-26-dideoxy-alpha-D-glucose;dTDP-26-dideoxy-D-glycero-hex-2-enos-4-ulose;dTDP-26-dideoxy-L-glycero-hex-2-enos-4-ulose;dTDP-34-dioxo-26-dideoxy-L-glucose M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple NA;NA;NA;NA 573.0244 60.7 4;4;4;4 573.0693_27.1 0 0 0 0 0 0 3013090.1 3628476.416 4624038.651 1542654.093 3633802.123 4320235.441 3317811.801 4405480.055 4860424.526 4305015.371 3488526.35 3667655.208 5093234.915 3888518.634 3398035.286 0 0 6163197.795 0 0 3623319.106 6165579.5 1978164.203 12199463.81 2544989.508 0 7071746.709 3768755.037 3506088.039 10973464.84 3477737.475 0 2730709.056 3325842.826 4126163.818 2700301.865 3262693.962 1848177.872 0 0 0 0 0 0 0 0 0 0 7187343.92 2593570.163 0 2648413.689 3759335.092 0 3974042.435 3358194.297 4909515.919 2167206.251 4325680.139 6894015.992 9505833.682 3060866.956 2738037.955 2006585.447 8548072.918 5713686.542 0 0 3045408.513 4377538.609 4440624.31 0 5264959.734 5599527.956 6504083.454 3621437.943 4629636.691 2738999.794 3467328.113 4470157.555 3898464.65 1335015.533 3133327.975 0 3309317.033 0 0 0 0 0 0 0 0 0 0 0 2510666.592 2735430.639 2694557.069 2442162.523 5106356.7 2728693.115 7062525.877 5685335.285 3150013.652 3889655.779 3572045.643 6986573.274 5191964.054 4756017.902 5195705.398 12687106.67 3003032.295 4334676.519 0 0 3597974.685 4802646.532 3998496.722 2840716.973 3118911.044 2304917.53 3825849.791 2654078.259 3796750.254 3497948.853 8226655.487 5251218.776 2786379.445 0 2473449.648 2446270.682 2167112.333 3886092.299 0 0 0 0 0 0 0 0 0 0 2448540.11 3021144.144 2930172.246 3088432.973 5704849.24 2591766.415 11270226.02 8803357.393 4644230.837 2800596.465 4045677.985 2255167.469 0 3562156.58 3702729.139 3824837.98 2773950.272 0 0 4116284.826 2825678.713 4000176.312 7631817.825 2792604.224 3809342.922 3183342.416 3725870.076 3641013.331 2704906.379 4544725.008 3625808.606 8327775.965 3164778.82 2432538.796 2202963.555 0 0 0 0 0 0 C20589 D-Glucosaminate-6-phosphate;2-Amino-2-deoxy-D-gluconate 6-phosphate 2M+Na Unique NA 573.0693 27.1 4 573.1_78.1 0 0 1180709.219 781884.4513 1998718.613 2345349.071 0 0 996545.8517 886801.5729 898750.6941 1130582.168 0 756173.9289 0 2067793.369 768449.7691 0 1003344.317 0 928430.5972 1843622.135 0 0 2346183.749 2276985.279 0 1272215.424 848848.6375 0 814716.0492 0 6269625.337 0 1462872.415 0 936073.2905 1137042.809 0 0 930638.1162 1507354.956 1854458.945 1583681.941 2762463.997 2935587.77 824337.8248 822319.0965 0 0 689434.0808 649242.0803 0 0 0 0 0 0 0 0 0 0 2711648.913 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 826681.0113 0 0 0 777159.4857 0 1543315.28 0 1475039.292 0 0 0 0 0 2804691.211 2481118.27 816534.9364 338966.4752 0 0 0 0 0 0 3168842.653 0 0 400341.095 0 0 0 0 0 0 3588290.452 1210946.699 0 0 0 1113227.926 0 0 0 0 0 867240.4641 0 2022289.151 0 624186.0044 3771873.18 2192046.056 3317624.322 771556.6595 2042804.497 0 2494043.597 0 0 0 3204322.036 0 1761770.359 2044552.593 0 0 0 0 300779.918 277133.375 0 0 1579417.174 0 0 0 0 0 0 0 0 1362969.282 2026667.871 1775255.283 4464471.131 1915553.973 0 1533463.418 0 0 0 2466753.423 1862446.133 0 0 1243563.766 0 4988382.513 0 0 5842684.179 2142555.61 0 0 1111370.966 1114246.832 1194519.409 1737735.676 0 0 386776.6809 0 0 C01514;C04297;C05903;C06606;C08576;C08720;C09567;C10036;C10041;C10097;C10184;C10510;C12134;C17326;C17786;C17810 Luteolin;3457-Tetrahydroxyflavone;5734-Tetrahydroxyflavone;CDP-4-dehydro-36-dideoxy-D-glucose;CDP-36-dideoxy-D-erythro-hexos-4-ulose;CDP-4-dehydro-36-dideoxy-alpha-D-glucose;Kaempferol;3457-Tetrahydroxyflavone;357-Trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one;574-Trihydroxyflavonol;CI 75640;Indigo yellow;Kaempherol;Kempferol;Nimbecetin;Pelargidenolon;Populnetin;Rhamnolutein;Rhamnolutin;Robigenin;Swartziol;Trifolitin;Paraoxon;OO-Diethyl-O-p-nitrophenylphosphoric acid;Aureusidin;Maritimetin;Liriodenine;Oxoushinsunine;Datiscetin;3572-Tetrahydroxyflavone;Fisetin;734-Trihydroxyflavonol;Isoscutellarein;8-Hydroxyapigenin;Scutellarein;Isocarthamidin;6-Hydroxyapigenin;Orobol;2-Hydroxygenistein;2457-Tetrahydroxyisoflavone;CDP-4-dehydro-36-dideoxy-D-glucose epimer;6-Demethoxycapillarisin;Citreorosein;omega-Hydroxyemodin 2M+H;M+ACN+H;2M+H;2M+Na;2M+H;2M+H;2M+Na;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;M+ACN+H;2M+H;2M+H Multiple InChIKey=IQPNAANSBPBGFQ-UHFFFAOYSA-N;NA;InChIKey=IYRMWMYZSQPJKC-UHFFFAOYSA-N;InChIKey=WYMSBXTXOHUIGT-UHFFFAOYSA-N;NA;InChIKey=PNIFOHGQPKXLJE-SDQBBNPISA-N;NA;NA;NA;NA;NA;InChIKey=IOYHCQBYQJQBSK-UHFFFAOYSA-N;InChIKey=GSSOWCUOWLMMRJ-UHFFFAOYSA-N;NA;NA;InChIKey=YQHZABGPIPECSQ-UHFFFAOYSA-N 573.1 78.1 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 573.1557_24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179709.1189 0 0 0 0 0 71438.52181 0 0 633820.2147 0 0 0 0 0 1222604.318 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88001.79631 1064915.472 0 841858.363 0 0 0 191638.4918 0 0 0 0 279025.1718 0 1289028.698 0 191805.8649 0 0 0 140629.6288 0 0 0 0 0 285016.0178 0 0 294245.0088 64241.60685 0 0 0 259050.3324 0 187235.5288 0 0 0 0 0 0 335945.8383 0 0 0 0 0 0 196964.7585 0 0 0 0 0 0 0 0 0 432288.9655 580989.6782 0 0 0 0 0 0 0 0 0 0 31908.1469 0 0 0 0 0 193033.1607 180811.6156 0 0 0 0 386808.9648 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C07027;C11212;C11647 N6N6O-Tridemethylpuromycin-5-phosphate;NIK250;Deoxyloganic acid tetraacetate M+ACN+Na;M+ACN+Na;M+2Na-H Multiple NA;NA;InChIKey=DSXFHNSGLYXPNG-UHFFFAOYNA-N 573.1557 24 4;4;4 573.3733_36.6 2281643.054 2712273.302 7823047.961 14070840.09 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3990570.828 13583290.01 3265258.091 2659424.793 11300208.71 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9507320.939 6723309.647 2841332.015 2710465.856 10629035.91 8728977.123 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3224249.389 4969957.899 1872321.377 2675088.778 7725109.136 4577193.427 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9201181.189 12595935.81 4631327.691 2256262.299 - - - - - 573.3733 36.6 4 573.4075_26.1 0 0 0 0 0 0 20313487.88 29576777.98 36011382.32 28744671.08 33192950.12 40835323.69 60436943.92 40467253.07 40006635.55 35471825.43 32446316.33 36514245.58 49047821.13 30700703.52 31684345.68 33323612.09 3364818.484 44366790.9 0 0 30610983.48 60039737.98 19756371.45 33517389.69 54122101.54 28740230.14 4403997.508 32256954.79 38738691.79 36954672.4 33374973.96 25486787.2 23796322.92 39075424.85 35426589.85 28771042.28 28521523.92 32899903 0 0 0 0 0 0 0 0 0 0 47511808.91 24403954.03 0 28506161.75 42141947.83 30973678.8 29413972.38 29791278.24 42286477.31 12977722.32 30553555.14 45727424.5 38583974.91 27450772.33 44473693.38 20303644.03 65844793.28 40386882.7 0 0 31081874.28 39455195.02 46719117.54 24401123.12 30509988.02 24690639.93 38095658.54 27208414.39 56116230.28 35097200.32 44143790.2 35503705.93 32089663.66 25235481.49 31877807.54 26652172.56 28328400.4 35938676.66 0 0 0 0 0 0 0 0 0 0 31370087.8 40176808.86 18973372.12 18076423.83 38652079.86 62317026.5 71567812.51 34735025.38 31728344.15 22478714.26 35216339.07 41982898.63 41516297.61 33432301.94 34361284.43 46470350.64 39244233.08 35368024.85 0 0 26845156.95 35686308.91 34652453.3 26364892.43 28420631.06 32734693.67 39945496.57 30584763.97 23373797.83 27890565.05 52598966.05 48459813.82 25420229.73 22361428.41 26636575.29 31396825.82 37567638.52 43746219.38 0 0 0 0 0 0 0 0 0 0 35539296.12 27403150.15 23862424.72 24924337.87 32427179.49 20922351.74 32828644.54 39418286.71 43348084.04 26382447.55 35606414.1 28676631.59 0 25186841.98 48173370.4 34769202.82 47203061.99 0 0 36173515.46 29188056.63 58402907.43 28112584.27 35895848.46 35443344.66 38553249.8 30354520.47 72240047.42 25294818.41 44663626.76 37884971.5 46945938.32 30797981.99 26846000.35 16215805.69 0 0 0 0 0 0 C08592;C15911 Echinenone;Hydroxychlorobactene M+Na;M+Na Multiple NA;NA 573.4075 26.1 4;4 573.4218_26.1 0 0 0 0 0 2002819.908 0 1637031.56 0 0 0 0 0 0 0 0 0 0 3652713.367 0 0 1892093.569 0 2460096.348 0 0 0 3660913.658 874199.6619 0 0 0 0 0 0 0 1578625.56 2488600.147 0 0 1999463.516 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2862676.092 0 0 0 1798908.534 1973496 0 0 0 0 3095527.977 0 0 0 1093534.659 4254331.45 1753629.836 0 0 1507596.99 1837617.721 0 0 2286294.824 0 2593193.01 0 0 2373719.29 0 0 2046605.097 0 2014096.767 0 0 1532097.258 0 0 0 0 0 0 0 0 0 0 0 0 1943745.862 0 2743829.031 0 4931792.332 0 0 0 1635651.165 0 3176181.74 0 0 0 0 0 0 0 2434760.696 0 0 1799189.995 0 0 0 0 1571638.576 1638171.178 0 4440433.686 0 0 1815148.089 0 0 0 0 0 0 0 1607019.728 0 0 0 0 0 2948392.453 2166259.189 0 0 3018235.642 1159813.067 0 0 0 0 0 1194099.201 0 3123848.121 0 2916910.75 0 0 0 1513150.553 1736019.372 0 1983538.385 0 0 2876476.841 1881908.872 4685844.555 0 0 2293233.866 0 0 0 902737.599 0 0 0 0 0 0 - - - - - 573.4218 26.1 4 573.4403_26.5 0 0 2207176.029 0 0 0 0 7273087.401 4324853.262 4223468.018 4309291.669 5925557.064 0 5486093.118 0 0 4122513.281 5222137.711 7942810.862 4995647.593 5277391.976 4575447.135 0 7915125.754 0 0 4493132.282 11745032.92 2938385.879 0 7645671.118 3692310.843 0 0 6279533.959 0 5419333.66 2903659.756 3482460.307 7201033.52 9423187.377 4621654.571 3965500.665 0 0 0 0 0 0 0 0 0 0 0 6827772.018 5483337.632 0 3964123.764 8323722.75 3597738.61 4101715.74 3246814.456 7331398.986 1699730.478 3628287.623 8482556.542 4968805.644 2882118.914 5408421.837 3900869.405 14193022.97 6006093.794 0 0 5884179.423 8565294.141 6530612.175 3151870.267 6805082.933 4973672.447 8131749.432 3425219.392 0 4279495.145 7871793.365 4472980.082 4831000.463 4513781.63 5519719.913 3742991.393 2830776.834 4258372.558 0 0 0 0 0 0 0 0 0 0 5140404.673 5865232.806 4290002.006 3301526.885 6610323.646 11878895.13 14526520.68 5366648.044 0 3358355.613 5218738.28 7168009.132 7668419.459 0 0 7973468.624 5748911.252 4873774.861 0 0 4501800.224 4206880.936 4417537.455 3359574.579 3908476.59 0 7150274.367 0 4729937.707 4571188.847 8500336.289 11163343.32 3749364.468 3807478.831 5478331.17 4186777.056 0 0 0 0 0 0 0 0 0 0 0 0 6668665.607 5018945.924 1936137.787 2663427.868 6327970.875 2282598.748 0 0 8020176.391 0 4929085.889 3928815.766 0 4652283.788 10225436.48 6782775.53 8285208.04 0 0 7337100.189 4098206.976 8837930.197 4469900.979 7898405.071 0 9138015.23 5741211.833 15298542.26 0 6627702.496 6422427.02 7683502.564 3856162.759 3130269.721 2146957.564 0 0 0 0 0 0 - - - - - 573.4403 26.5 4 573.4516_25.1 5599166.031 8025102.001 8154294.183 10171226.16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7445057.434 5269089.437 8671831.375 4302798.221 9110248.93 8657753.449 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4736263.054 6466390.99 5219065.714 4732906.901 5666554.642 9630953.331 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4424362.989 4539869.404 8554259.006 5439248.141 7475139.379 5646838.523 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5737983.917 8374752.265 5423547.32 9868478.955 - - - - - 573.4516 25.1 4 573.7356_25.5 0 0 0 0 0 0 1257137.282 1693530.204 2067843.885 1296256.947 1846006.338 2621705.931 3632535.416 1570106.609 2556458.451 1969695.422 1575497.905 1654421.527 2755073.744 1478897.15 1842480.111 1486449.921 794300.3354 2426630.409 0 0 1775116.894 3312317.902 606825.2401 11737539.62 2581727.196 1412822.284 1039601.606 1684175.479 1223821.584 13292291.28 1682671.978 1233314.036 1112566.286 1804865.225 2394094.059 1775898.286 1107000.979 1080232.566 0 0 0 0 0 0 0 0 0 0 1804974.993 0 0 2250608.234 471246.8444 3328181.401 2241173.804 2026568.986 4452219.548 0 1682365.346 4576060.845 1558381.142 0 5124090.15 3725649.881 2873457.739 4249729.4 0 0 771004.9847 1157540.724 5440943.336 3746628.458 4005831.627 1900614.289 1719695.706 1154934.515 6407495.202 4260008.379 3588589.334 4569060.252 3965364.683 963918.5336 2352250.353 1733548.093 2172263.98 2080623.866 0 0 0 0 0 0 0 0 0 0 1702424.663 1851604.587 1044825.85 396685.673 3017384.04 4999381.063 9416439.68 775991.4099 0 950505.4646 5550218.791 4264100.85 3440852.216 0 1375584.711 5482161.46 3397872.792 3707702.677 0 0 1607823.071 1568359.179 3649649.637 0 1867983.388 1858403.496 4433711.013 4757149.683 2667613.157 1815335.414 3142742.193 4988193.756 1398709.409 1045019.312 2444322.204 1321723.559 1931717.52 3629920.128 0 0 0 0 0 0 0 0 0 0 2552106.98 809618.0194 1927354.659 1093258.798 2847835.707 1451624.04 13012206.98 11169963.7 2191328.564 1329518.195 2093607.498 1996819.727 0 1086560.159 2175082.881 2349827.804 2040720.722 432395.3499 0 2250806.142 1631923.849 2776496.287 837869.8932 1632435.499 3055022.747 2394377.278 1258029.089 5288607.359 1827687.672 1855031.482 2773025.362 2821432.713 1766365.339 1248780.083 715675.7413 0 0 0 0 0 0 - - - - - 573.7356 25.5 4 573.9005_42.6 2550909.729 0 0 0 0 0 691706.5211 815012.7727 994210.602 845226.3396 1134603.94 0 987768.945 1375088.847 1864598.421 1136200.708 515356.0275 415203.7271 473024.3281 0 2018427.219 553802.7406 870078.0819 1014865.779 0 1495874.938 785630.3188 2226457.957 394447.9987 5926177.328 1309015.722 1598513.842 0 1032884.412 757597.4486 7093524.025 458818.6063 753185.0116 908662.4473 1367291.934 2104357.256 990344.0481 1643797.8 0 1194533.399 0 394331.0238 1289396.541 0 5583632.079 374508.1604 0 2234076.029 1294212.017 887963.3358 834440.9282 1606542.87 374792.0135 270713.756 1005911.622 0 1365143.838 1147361.679 3886041.92 0 5264644.822 1437058.904 732808.8311 1563983.68 897328.294 926887.3043 1323744.69 964318.3615 791361.0964 1621146.674 1347890.251 701417.7 1760156.667 2319512.647 598992.0822 2415271.131 924978.3677 1851220.356 940976.5636 1566150.376 2485716.939 1987509.846 472778.4026 1394803.075 863433.4516 745846.5657 1665003.932 1750929.977 1613555.31 825236.1861 399400.9083 0 291265.121 1291926.694 514313.6157 1180702.521 2194549.282 0 441341.6744 1367740.183 0 1103588.631 3094549.092 2149524.021 0 1195497.219 5286045.906 452875.845 1153971.275 2264231.397 763771.5523 1288088.482 2228141.456 1129824.718 2026553.745 1108618.838 1137010.38 2290171.561 1669112.63 1292968.286 761419.7925 1480888.834 412530.664 930232.7808 1081314.79 1281753.966 1690133.436 1668188.724 2093316.67 1435338.626 592282.0699 1959112.542 642718.4294 1957992.819 2048568.776 1444857.003 1674067.147 2804061.347 777459.7122 3319488.126 754166.8967 713732.3622 1591923.011 875414.2698 1198065.93 476116.6204 641733.9267 563010.2249 193506.1775 751586.9665 1370098.567 4573300.99 5466780.57 1106029.082 1398384.18 1440881.739 606666.5194 2234580.527 3943227.106 1040642.561 1110925.445 1621258.46 816268.8985 1434699.046 1116733.366 1504642.766 2792350.044 1999674.832 1484802.125 659195.0795 1343575.24 1028477.172 816476.017 1808427.805 1169128.398 1891161.385 3816990.048 760524.6614 0 4121393.773 775013.4569 774859.4533 618314.1128 2234203.529 1444594.886 307547.1344 - - - - - 573.9005 42.6 4 573.9103_26.3 0 0 0 0 0 0 5661577.864 11045566.45 9882634.319 7417947.576 9482400.818 11299694.35 15979955.98 10623188.65 10451659.73 9916883.897 8850045.334 8645468.806 13394707.22 12020398.84 9145520.904 8976793.755 0 14240800.11 0 0 7356509.508 17682893.56 4898593.193 16292229.06 13682781.31 7204625.737 0 8457709.058 9140766.995 16224706.74 10395787.81 6031498.063 6073397.765 9117854.403 10585732.92 7157093.586 7984714.767 7532820.862 0 0 247703.6782 0 0 0 0 0 0 0 13500186.08 8825730.342 0 8841492.614 9876552.236 8547687.279 11898197.87 9781348.669 10564622.66 3470416.947 7835784.253 12160035.6 9666431.869 7007481.137 10384758.99 4927318.603 18713966.18 10633936.26 0 0 8160716.012 12294692.51 11381091.37 8061744.165 9560137.22 6519875.41 11416911.66 9484900.121 20563812.16 8986791.253 12856297.72 10089739.55 9487693.679 6674360.204 8700496.441 7622893.425 7767614.622 8777834.588 0 0 0 0 0 0 0 0 0 0 12126895.72 9929202.027 5429780.65 6973539.903 14104529.81 15623039.49 19143756.51 10163769.22 8414596.379 8402764.308 16720713.19 11029289 17380978.04 9084251.446 10377947.03 16208984.18 9519540.546 8791151.102 0 0 7366920.528 8555488.751 9940248.528 7342885.779 7018029.239 8348184.016 9947945.267 7026672.592 6893599.603 8275220.374 14288812.2 14255785.22 5498470.541 6809235.523 9486968.417 7938384.711 11864355.21 10221455.18 0 0 0 0 0 0 0 0 0 0 12956088.5 7248214.053 6828894.263 9326118.01 12423435.63 5383430.99 12194075.09 14882160.11 15332800.84 7551356.043 11678914.22 7692792.701 0 6102954.889 12088186.7 11639613.06 15210665 0 0 10821402.81 7652145.463 13788093.37 7480459.761 9501885.729 9592984.298 11556764.43 9612421.505 19128348.37 8071104.05 9909863.453 9064583.865 14371094.93 7840260.76 6659283.18 3271936.511 0 0 0 0 0 0 - - - - - 573.9103 26.3 4 573.9653_70.9 0 1556039.232 1266237.587 0 423941.5362 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180987.7371 0 273416.9817 554562.4883 970743.3558 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 439384.6559 650818.8614 401586.9963 0 1187768.983 659149.9169 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1204032.538 0 0 0 0 0 0 0 0 1019414.311 890901.7155 1509375.984 459293.282 503325.7124 436041.0665 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 460080.5417 673149.6261 424960.33 881022.0983 365584.4397 - - - - - 573.9653 70.9 4 574.0648_25.5 0 0 0 0 0 0 543999.2325 634491.75 401028.7532 857552.1775 529225.964 854322.087 1163626.478 775576.2152 817607.8926 725762.9415 1391792.563 735502.071 599889.6986 1539656.072 649320.1445 745040.9471 0 1128572.169 0 0 542892.6959 563270.3273 906508.1867 2760698.754 1704004.003 0 436130.4737 179963.1453 376159.5634 3201434.946 917762.7169 373143.7086 546676.6172 769016.0682 716708.145 1071823.634 367680.9374 814488.3754 0 0 0 0 0 0 0 0 0 0 777220.818 0 313680.3255 682896.1547 1590130.315 1325088.392 0 562055.497 1152502.068 0 781909.1809 1017870.91 842791.6329 544037.0249 1634119.718 2625545.614 1305149.965 1162675.707 0 0 651909.6493 1139896.11 639063.3186 573787.0152 566946.7696 0 549424.8525 1403335.544 1649954.474 826939.1195 661575.6893 413160.0224 829510.0315 767854.92 779356.2428 1069859.116 1938483.037 793726.4539 0 0 0 0 0 0 0 0 0 0 1195302.482 1949449.764 1138716.69 731422.4693 571412.2346 1481614.086 1218690.772 400475.3108 1459682.606 425174.8938 875058.3937 768333.1098 629876.5878 1433927.411 903606.7658 888509.6303 1448120.207 1520733.782 0 0 652109.7887 790685.1082 485579.673 1278842.13 778904.4343 622216.0051 571236.7104 361722.4884 464293.5628 440575.5998 372658.0153 1250648.506 484606.0687 1018094.987 1440926.181 659737.0752 838508.6671 1410765.206 0 0 0 0 0 0 0 0 0 0 806791.9488 950637.7889 598356.891 0 862452.1281 653222.2261 3637733.043 2811164.358 1135057.457 733303.5635 1002613.295 470374.6752 0 0 0 968966.7731 708675.5677 0 0 652922.5122 1242606.793 1396644.41 701500.759 806135.2893 618364.549 380371.152 761732.4534 1144140.745 572627.4341 531850.9101 344134.1384 792504.8346 869912.3428 749045.3192 424019.9339 0 0 0 0 0 0 C00131 dATP;2-Deoxyadenosine 5-triphosphate;Deoxyadenosine 5-triphosphate;Deoxyadenosine triphosphate M+2ACN+H Unique InChIKey=SUYVUBYJARFZHO-RRKCRQDMSA-N 574.0648 25.5 4 574.2908_42.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4163581.617 0 0 0 0 0 0 3355481.463 1475762.522 2366654.535 3820121.086 6702024.965 3826030.573 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4194643.873 0 0 0 0 0 0 0 4140124.192 0 0 3497242.36 4506631.472 3702166.575 3375144.936 1975956.449 1898164.87 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4095373.877 2646138.441 3744363.61 4252890.539 6682447.285 1749510.338 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2627836.874 0 0 0 2454754.461 2474759.189 5282134.844 0 C03183 Z-Gly-Pro-Leu-Gly-Pro;Carbobenzoxyglycyl-prolyl-leucyl-glycyl-proline;N-(Phenylmethoxy)carbonylglycyl-L-prolyl-L-leucylglycyl-L-proline M+H Unique NA 574.2908 42.6 3 574.3802_29.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 63799297.56 0 0 0 0 0 20261870.4 0 0 0 0 0 0 0 0 0 0 0 2268988.085 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5962557.153 0 0 0 0 7455182.102 0 0 0 5665674.954 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8268358.507 0 0 0 4655131.362 0 0 0 0 0 0 0 0 0 10778909.27 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3209369.7 0 0 0 0 2179788.545 0 0 0 0 0 0 2300994.094 0 22485923 50374814.83 0 0 0 0 0 0 0 0 0 0 0 3973414.463 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 779599.539 0 0 - - - - - 574.3802 29.4 4 574.4004_28.2 0 0 0 0 2605317.045 0 2347193.059 3963291.801 4391565.853 3459451.76 6200717.508 5595010.335 4476031.936 3418474.387 3370327.945 3135911.27 2645685.854 2954516.885 4183727.94 3418801.852 4258186.73 4319891.964 2510561.411 9328669.826 0 0 5816155.693 10076557.3 3387274.02 115952929.8 4629759.292 4283378.163 4799910.903 3771454.855 5019338.76 59667158.97 4503945.868 2840042.059 2198538.803 4385263.841 4363745.233 4066994.089 2519240.683 3681290.686 0 0 0 0 0 0 0 0 0 0 4445733.616 0 8782933.186 7803859.798 13640793.95 6420765.118 8408159.143 0 19110227.08 6738184.098 0 4643378.832 19957590.86 6137442.07 3089395.58 5184026.293 19641620.02 22323573.23 0 0 5329632.22 33695061.54 15028158.7 4467677.135 15544485.17 0 4175901.219 2687536.798 19288092.9 4762556.209 12018100.02 8801889.917 7157076.3 3013651.891 5235619.504 5201719.135 6933923.783 13009268.44 0 0 0 0 0 0 0 0 0 0 0 5577847.553 0 11781083.51 15716842.84 26200074.8 31082101.05 1418488.022 0 6674312.632 6784663.402 29680158.16 26394180.14 0 24694900.88 39226949.47 13695840.17 12224401.46 0 0 2034913.241 10994652.1 11297368.12 0 0 5875560.479 6288476.906 7642794.669 0 7683464.556 10847037.09 17096975.43 5532551.123 4872160.248 0 6087056.484 23339885.28 14082394.3 0 0 0 0 0 0 0 0 0 0 5685148.283 856805.4413 770394.1803 0 2668042.041 264641.3998 86922966.69 91898329.83 10027145.23 2216144.377 8134704.945 5272971.54 0 0 8722944.857 4636095.546 10566886.59 0 0 2886903.544 3963228.1 4392023.616 3215994.934 7431238.558 3350294.717 7244836.303 5199996.057 7510334.142 1411566.956 4724425.807 2458584.696 2341644.648 6332243.2 2447662.146 1368144.351 0 0 0 0 0 0 - - - - - 574.4004 28.2 4 574.4149_27.5 0 0 0 0 0 0 8854890.37 17044560.23 17089089.23 13976765.45 18235877.85 23445639.17 24654783.75 14953555.89 14294851.62 13773720.92 12827128.55 14173615.45 22830943.28 14417018.17 18396833.93 15802309.47 0 32141744.02 0 0 20937939.74 32206698.74 10125799.27 0 16854725.58 22255118.72 0 14183000.03 19239733.1 0 16469076.11 12782867.98 14487815.81 21947861.04 17762469.94 14790804.64 14481947.87 15774632.08 0 0 0 0 0 0 0 0 0 0 18070655.35 9432377.039 0 20659017.81 16283588.89 13373562.46 14129749.52 13301611.9 21856500.38 8957784.19 13798675.08 25800928.33 18648697.28 14204723 22821352.49 16018145.65 32478782.28 25573195.12 0 0 19344593.51 25402527.45 25139056.47 14893016.21 19516289.81 9941332.102 16512525.07 18081429.7 26831982.91 15924481.98 20091049.52 17604449.07 15485493.13 18853950.66 17411200.17 11149476.41 12347891.4 17880845.73 0 0 0 0 0 0 0 0 0 0 15705864.65 19592410.57 11685215.17 11426798.93 20712607.35 34755869.82 36643735.78 16062748.48 12222113.06 11140779.64 17241593.17 21990462.98 24956110.74 16413421.57 15977228.8 26260146.66 17418285.7 17570304.47 0 0 15117596.98 17713657.05 16609479.72 6887319.385 16046880.46 15911030.19 21562963.71 14016045.22 14674566.09 16767658.46 26237716.34 29549915.79 12640365.68 12937051.15 12521504.86 15669699.6 18843180.34 22277863.21 0 0 0 0 0 0 0 0 0 0 19912351.65 13325318.78 8310659.309 10446598.46 17246327.89 8873643.247 16274513.74 22245519.13 27388661.24 12176384.14 19708518.9 17540176.13 0 8112360.718 26951072.85 19909163.59 25739005.8 0 0 21738177.54 13045241.51 19143062.13 17765067.97 22543164.24 22057932.3 22976012.85 17938653.71 35418431.52 24252280.58 15767307.83 15500960.89 20923674.86 18172031.28 10949970.97 8079565.078 0 0 0 0 0 0 - - - - - 574.4149 27.5 4 574.6135_56.6 1354774.206 4931654.471 5144075.682 3673956.329 0 1138375.492 1670348.57 706097.1067 494366.9712 1012588.743 485585.032 963880.6396 824792.4932 809994.257 719900.1297 791767.7069 549577.7234 405074.5882 486641.8766 353987.5129 363518.1397 621093.4656 1070429.548 517269.2012 1750887.15 860158.201 263390.1518 386586.2386 519499.9901 420480.0277 327559.1627 867995.8399 1052030.966 839291.6831 462118.4727 766820.922 1741774.276 741154.6575 678267.044 422686.6999 729030.4204 560362.1473 565891.0203 755060.3102 1233706.145 2188509.514 5403898.679 4962346.911 2269223.341 5975506.536 3502618.721 5666607.268 1669957.431 1559927.515 537523.4567 615075.7083 1822558.022 639129.9556 583919.3396 632000.8689 818726.2486 1067666.135 986201.6818 2328113.891 553529.2322 597182.6895 588757.0259 842223.5359 679895.2468 839173.8996 482163.2481 622133.5298 1392873.574 511352.1199 972196.1467 578148.1437 713112.8486 479760.1347 526148.6343 668681.5735 610350.6981 718945.0373 405211.6144 538419.0868 781305.6058 575205.4051 647121.2868 589762.4428 561645.117 901918.7223 559627.5418 625254.1103 1205479.201 1837130.468 4539476.772 4726378.068 3055580.559 5274107.049 4517141.351 4819788.461 791586.9159 1012830.071 717706.6548 744262.5363 800444.5568 1448607.352 570632.5146 841615.6404 693229.3272 425191.9634 919453.2485 555116.0219 760066.3626 713424.5781 842357.4063 889188.0642 837479.3607 704793.2065 748549.82 684389.6743 1122492.134 1093315.693 582251.3044 625422.8365 991342.5285 765710.3158 1199120.29 812154.7064 966724.1377 875784.2079 839679.0965 654355.0196 839574.9558 1108227.223 613891.1461 690492.32 741703.515 669284.064 1034909.795 701071.1228 1788468.198 927516.5798 2236306.394 2413565.72 5362068.081 4361871.103 3180200.168 1801936.599 1059095.217 957729.5869 547473.7577 497016.9416 840109.1258 3173442.269 609429.8206 876620.9251 576231.4842 717213.8167 600319.0431 1269272.692 583594.063 699062.0188 2850679.657 789519.9136 574372.2435 553707.41 753454.4174 526609.974 914969.5432 738735.6662 737613.502 1495843.446 599066.9741 609542.9979 617626.6375 1137081.18 739642.1528 502103.1606 1619809.669 516027.179 1069238.115 525170.6997 1642037.275 540143.5661 703805.5027 559227.8315 1635469.43 4008157.686 3987561.898 4327967.01 976499.2335 - - - - - 574.6135 56.6 4 574.6977_58.9 0 0 0 0 216027.2501 0 600411.4147 708074.9093 656023.5158 1586520.664 0 622782.7838 494233.5446 609296.7925 633894.2345 396028.0221 535220.1398 617456.8528 0 1888952.6 181081.6591 3655693.583 0 2480113.296 0 0 1592277.814 511654.7231 764816.5959 0 0 0 0 873070.4947 1599206.315 0 600944.1338 666948.83 1283532.682 1668134.978 661130.0549 117201.5353 0 67612.78606 0 0 1926180.688 0 0 0 0 1750135.707 881190.336 1955055.753 811737.2348 578144.3068 596874.6973 723842.0589 577755.1346 516063.4938 1898178.155 493834.2981 809450.0329 785318.9424 658969.4006 1606965.762 1337160.255 1113764.314 497883.7662 604334.5554 1554158.166 586187.1984 488718.532 621755.5059 389453.5377 246669.383 1340925.151 376851.4614 558011.7127 375658.5799 619760.4852 299724.8319 1002177.467 340124.5755 354339.6267 690075.3939 287646.7248 1317569.989 1282178.271 287449.3607 4596850.688 653585.973 0 0 398202.0605 0 751853.6381 0 0 489683.4038 818528.0082 2164875.198 3600302.276 240639.5161 0 715564.1986 152886.2948 0 0 117834.6471 693985.7136 667209.6846 4076765.621 628727.6328 696119.1662 840365.1842 624231.0018 922066.3817 1819644.659 2678493.18 635203.9 0 0 0 725935.0656 1916797.657 2249933.887 681923.1166 572597.4032 357031.0428 494190.2725 1035284.697 2280288.144 105042.4212 1683301.455 0 0 0 1574461.911 0 0 221230.1912 0 282408.1437 0 0 0 0 291433.3156 337848.3636 3196916.23 0 0 447870.6562 966800.4995 2362545.796 0 0 484319.5225 414955.579 0 281669.6743 0 111620.1867 42232.03421 1587869.623 1773032.692 0 0 582157.0381 1651576.58 0 0 360528.8034 1535000.131 337637.6737 2252163.964 2659562.17 426648.0273 3013562.122 2014872.532 1595754.074 0 373288.8428 2113306.643 0 300226.9207 132033.1339 0 0 229939.6809 - - - - - 574.6977 58.9 4 574.7036_55.8 2046004.306 2400098.692 3327384.783 2934112.202 1761519.684 3562305.77 5007388.636 4621783.323 3320068.824 5099281.575 4432032.723 3980980.925 3653885.074 4204808.202 5006741.273 4820444.429 4200551.05 4675805.822 5152190.183 4204726.575 3249435.899 5472050.447 3718047.819 4017496.988 3228562.671 2351608.92 4030723.983 3474231.081 4807791.333 5249103.484 4323790.564 4201002.509 3913551.852 4526328.63 4501666.662 2438887.12 3484952.133 4215986.992 4589366.809 3864852.99 4693002.705 3408805.004 5265391.798 4923873.746 2724904.599 1991968.777 2034166.379 2556256.097 4838220.234 3420083.547 2334097.678 2422824.696 3742009.239 4027581.823 4819994.122 4297819.52 4144308.928 4457917.24 4493724.643 3950419.517 5023931.165 4580234.881 5327036.249 6107516.67 3739642.836 4303138.043 3750821.553 3319257.879 3558454.267 3708718.871 4600474.053 4833827.731 3110208.423 3336955.471 3993457.598 3968776.46 5070897.785 4267963.093 4567670.886 5022266.478 4909976.295 4959285.782 3627883.563 4983676.415 4710013.183 3173034.452 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4106417.63 3267174.981 843325.2347 3200715.441 1211885.108 2711834.44 753936.7529 672553.34 2176549.694 3133879.256 3606437.34 2274479.963 1266843.878 2329145.878 532764.8563 406591.5402 751952.5438 4747607.01 2876633.51 0 1989419.537 1615971.331 1177220.403 0 1841637.857 3151803.186 2797080.919 2699672.63 1346576.058 2127589.403 1096012.485 0 3185403.734 3530024.275 189385.0595 1230439.783 2663380.164 4063346.92 2307723.926 3281178.787 0 0 2757193.456 0 1177163.645 1775959.386 3372532.452 3064380.493 1350993.919 5138401.018 2382812.858 1358733.463 2401403.196 1573218.292 2202456.621 3293793.922 2760422.492 3539038.707 2890549.673 2971808.067 996443.4147 0 1333627.796 307566.7556 1819473.803 4054849.612 0 2994773.131 1119098.798 805087.5148 2768475.587 1203408.731 3014134.805 1503859.862 823779.552 1925960.285 2516133.085 847689.6329 1691573.111 3762319.066 843700.1661 3041613.921 2957354.702 70131.85937 0 2529198.644 0 991585.0235 1388716.779 1309659.234 1252967.73 1632412.734 2623739.93 1043678.207 0 835426.6027 1391604.278 0 0 0 3003100.21 2930970.672 0 4406332.457 1333191.996 1367155.868 1508104.636 2870632.9 2573036.952 2442783.425 1709691.548 847469.6048 3470148.536 571025.3097 1429776.148 2179590.318 1957585.544 0 2415529.465 5825888.186 3591914.238 886689.842 1788934.051 1202985.648 3882530.756 1926469.83 2548078.887 2069549.451 3468779.553 1200019.463 2500965.694 2280600.402 1276920.199 2008974.809 1256907.515 0 1839152.432 2086310.229 1211718.992 615659.5681 1351827.811 915541.9427 1774560.791 804659.9263 2172651.418 1739604.313 489062.7375 0 1667734.262 2048804.643 0 4455430.78 899551.1691 0 916975.412 2360035.788 2274917.421 771529.5989 732830.6142 0 3575213.98 2841869.512 1018100.557 2537567.098 2872839.531 0 2332247.79 2082111.507 0 3592660.371 4036890.379 0 1747707.368 2993113.221 1739629.21 1369523.81 1851230.951 2417237.796 2647103.752 0 1910123.312 - - - - - 574.9604 62.6 4 575.0222_60.5 0 0 0 0 738758.6791 590526.5384 153009.5778 0 0 0 0 0 0 0 0 0 2177296.944 0 0 0 0 244700.9042 0 0 396702.9149 659969.2779 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188320.6546 0 0 779807.5382 1024086.965 0 0 0 0 0 0 0 398109.9005 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2186757.862 0 352055.149 0 0 317500.9902 0 0 0 0 0 0 0 0 0 0 335661.4751 0 0 0 0 334652.5846 702284.6992 0 0 0 0 0 0 0 0 0 0 265200.4984 167876.9562 0 0 0 0 231164.9858 0 0 0 0 0 0 0 0 0 0 0 0 347489.68 0 0 0 167597.51 0 0 0 0 0 0 0 1798431.959 0 1943285.456 0 420636.1901 0 1345444.623 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1265620.033 0 0 554318.4502 0 0 0 0 1165985.137 317686.8498 0 0 0 0 0 0 0 0 396199.5738 0 0 0 0 0 242439.3746 574525.222 424378.5086 0 0 0 0 - - - - - 575.0222 60.5 4 575.4022_27.4 0 0 0 0 0 0 911146.0463 474099.3082 768986.4521 610813.7631 704204.1172 671589.4466 1754658.769 470109.6416 944194.2126 590247.9977 1002332.733 544397.0372 751136.694 563469.5004 814876.5931 604905.2118 0 1576416.345 0 0 648797.9139 1111134.286 283876.8828 19795294.51 1049315.009 792466.251 415651.9756 497559.4203 925724.7062 15667885.28 959849.6637 555169.581 660000.8653 965800.0977 782112.3414 824274.9205 689506.7574 522773.2024 0 0 0 0 0 0 0 0 0 0 2860690.351 0 0 1721220.862 3337838.27 2899562.931 2446368.857 628558.9509 2353238.776 0 2181576.231 2617091.472 4674095.283 1310526.105 2154798.82 2372412.127 5383100.519 1848706.723 0 0 690558.0255 2315183.723 3371653.818 1547884.729 2608213.521 5297999.127 3029245.991 2136771.669 2074425.788 0 1980443.423 0 3006689.952 753052.7542 839122.7867 0 757856.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1026199.35 3313099.619 6467817.395 3421310.536 0 1493552.322 1493340.019 632809.635 4275877.607 2917696.597 0 4263212.141 7184174.548 837512.6014 2368718.63 0 0 0 1051519.894 835894.0343 1358044.56 712844.6293 5322515.29 1735493.369 0 0 2362551.454 2528348.43 4165316.424 1302711.38 0 0 2167224.231 2241221.249 2885801.8 0 0 0 0 0 0 0 0 0 0 990344.3926 0 0 156463.4607 951448.4775 168872.2243 14899647.19 18713766.06 1548808.441 356515.0866 1017819.595 643643.1604 0 637789.3428 324405.0419 264076.3574 1561994.064 0 0 819016.6314 357460.8277 1446761.195 569745.935 800338.2441 1521791.532 1267047.981 1100270.089 1976528.045 289078.5886 1049443.969 1255320.614 1152319.983 946593.5545 499006.454 0 0 0 0 0 0 0 - - - - - 575.4022 27.4 4 575.4202_28 0 0 0 0 0 0 938085.7917 1647917.392 1831380.238 1356052.073 1765165.039 3204527.823 1879395.627 1400276.708 1263168.128 1020809.087 1047546.913 1295670.909 1874888.17 1340280.664 1415438.241 1782451.27 0 5116592.507 0 0 1714787.122 2634317.086 1163787.969 0 1821320.247 1802818.953 0 1534836.244 1512708.753 0 2034975.896 1091607.236 1243857.613 2527017.669 1543693.753 1328868.436 1009270.541 1302991.146 0 0 0 0 0 0 0 0 0 0 1235677.358 1051469.196 0 2111416.53 1533640.134 1115631.03 1331335.301 1414566.507 2422321.317 642025.1429 1022036.101 1758728.531 1786356.442 734565.3873 1903956.652 3880378.197 4030997.737 2465182.582 0 0 1790923.039 2412187.074 2329830.493 1198373.396 1892204.178 1151405.067 1738655.427 1557333.186 2726131.406 1502780.744 1654256.904 780375.4019 1695444.771 1568225.975 1299544.585 1169952.461 1285859.353 1782120.464 0 0 0 0 0 0 0 0 0 0 1493153.696 2025542.115 1074716.505 527464.0656 2278122.932 4631535.563 4459593.347 1352475.373 850314.6866 985916.1448 790814.2315 1828008.904 3119769.966 1120630.551 1765888.467 3083745.413 969797.2991 1892369.157 0 0 1463470.427 1921573.122 1345741.532 1273745.194 1146222.746 1287937.229 1054170.794 1258903.959 1205219.112 1650142.347 2722464.925 3421375.707 1045309.066 1281748.251 1040916.179 1486667.302 2065637.354 2150670.042 0 0 0 0 0 0 0 0 0 0 1375655.275 1212158.156 106395.2755 531886.8834 2269590.932 506841.5691 2031361.093 0 2826127.538 970351.0539 2469080.09 1811231.726 0 1237515.467 3722798.417 1565542.561 1717047.262 0 0 1394458.323 1451303.561 1874587.657 1822848.737 2477280.31 2707688.254 3000474.903 1722897.393 3947314.605 1768024.669 918382.9993 2426736.08 1752053.515 1683749.987 227415.1445 548100.9818 0 0 0 0 0 0 C08587;C08590;C08591;C08603;C08605;C08611;C15860;C15874;C15884;C15981;C20331 beta-Carotene 56-epoxide;56-Epoxy-betabeta-carotene;Zeinoxanthin;3-Hydroxy-alpha-carotene;(3R6R)-betaepsilon-Caroten-3-ol;beta-Cryptoxanthin;Lycoxanthin;Citroxanthin;Mutatochrome;Rubixanthin;1-Hydroxytorulene;Myxocoxanthin;34-Dehydrorhodopin;34-Didehydrorhodopin;1-Hydroxy-34-didehydro-12-dihydrolycopene;2-Ketospirilloxanthin;2-Oxospirilloxanthin;alpha-Cryptoxanthin;(3R6R)-betaepsilon-Caroten-3-ol;beta-Carotene-1515-epoxide M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+H-2H2O;M+Na;M+Na Multiple NA;NA;NA;NA;InChIKey=GFPJSSAOISEBQL-FZKBJVJCSA-N;InChIKey=ABTRFGSPYXCGMR-AXXBKCDFSA-N;NA;NA;NA;InChIKey=ORAKUVXRZWMARG-ARUPUTRQNA-N;NA 575.4202 28 4;4;4;4;4;4;4;4;4;4;4 575.4672_25 25266372.11 35273576.31 34243588.28 36289033.55 0 0 1776826.972 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19674372.41 18430062.29 23748314.2 26857730.79 36416246.26 30072692.05 2679252.446 2661400.787 0 4439340.08 0 0 0 0 0 0 0 0 0 0 0 0 0 2875076.179 0 0 2773872.843 2607874.523 0 0 0 3574412.764 0 7073810.596 0 0 0 0 0 0 0 0 0 0 0 0 3393888.433 4405811.001 32634691.95 47884484.72 32018582.11 23089111.94 34204177.51 40544553.91 1410227.551 1464339.554 0 9154478.783 0 0 0 0 0 0 0 4107357.806 0 0 0 0 0 0 0 0 2025802.54 2420345.606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2322082.188 1364674.676 35089601.41 29406326.08 31299132.3 28694016.91 30147534.37 29739431.39 445352.9633 366548.3981 0 0 3051878.256 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1655351.748 1870080.795 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 858466.8009 903142.3599 28469666.65 29872358.34 26062405.04 43229655.68 C07553 Vecuronium M+NH4 Unique InChIKey=BGSZAXLLHYERSY-XQIGCQGXSA-N 575.4672 25 4 575.5036_26.1 11885018.04 0 0 16888810.48 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10112636.59 11103479.75 10524019.85 7766206.973 13524517.92 13926271.42 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14285460.28 13641273.02 11148417.95 11421759.58 15162352.07 15187677.08 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5819312.529 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16393581.37 9206459.014 13897725.12 14406070.48 12959119.94 16182744.5 0 0 0 0 3823810.184 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12863733.61 11853858.93 10842545.42 9999658.435 - - - - - 575.5036 26.1 4 575.7926_54.3 492577.2003 468082.9562 1650105.665 317859.2792 253119.1607 242876.2824 154032.6703 0 0 2255002.558 188123.3641 703900.0544 1726472.475 623882.2769 1040271.249 1071457.956 2102461.593 835820.9068 458328.8026 760486.6929 1010037.642 810424.556 355634.172 555350.2451 2977364.825 138116.7472 1351841.243 1574487.126 1169925.376 0 820446.2764 514830.0718 1214036.071 929376.0138 1415931.209 0 1904361.09 436086.1009 599960.1213 663159.1529 462979.1352 4201819.922 0 592615.2142 641267.6684 70704.54229 597585.2518 571859.0262 1596143.415 1037661.819 820058.3516 1032637.058 188022.9639 249307.2931 2254133.145 1044872.343 1385830.577 1047795.613 813789.5518 841691.7082 609693.4999 567662.8002 0 30594.44582 607416.7739 2206753.299 880949.4037 626890.6741 828756.8185 3829782.757 621058.8487 838852.266 0 0 1081036.438 1550849.073 1326291.024 321136.5291 719753.0957 607160.8317 2068608.954 1274625.93 1866889.954 376410.2301 1085120.365 1226694.291 950753.8429 938877.7245 681917.3507 109981.1105 738596.9501 694112.505 371263.2953 173285.7776 905324.9979 1076932.891 1545859.539 905836.0058 585070.9149 561365.4428 166448.4571 0 1422927.539 0 1650084.933 1030548.575 799550.2631 1998636.626 461863.4888 611896.3124 1275773.718 138381.9019 396812.5296 1894663.95 1076768.036 886474.5854 793454.4689 386087.9413 2774103.613 1099743.29 0 0 348023.1127 579563.7657 1847161.817 416797.19 264379.6264 0 469381.3984 2876641.755 2981838.557 750545.8258 525838.1039 435167.2455 534886.3488 638076.2937 1744396.946 1525512.517 365356.5638 1718354.634 113836.2179 91710.75578 739984.2768 676571.3406 773142.8426 599347.1225 0 566014.2384 385579.2053 61494.68613 295702.3136 0 366351.4786 775732.3243 1032563.694 1512196.581 0 661543.5438 404967.3831 2281058.895 786632.3168 4166632.735 0 0 0 341408.9076 802928.9207 0 0 656280.2461 916003.2932 2331448.523 0 1374549.476 2138636.221 682974.4321 756305.2942 1104593.746 0 433629.0961 751413.4659 642573.1022 654408.2187 0 1514295.197 324410.8865 0 623984.5103 633612.4613 740402.5516 1487127.369 C15745 Aeruginopeptin 95B M+2H Unique NA 575.7926 54.3 4 575.9003_24.6 0 0 0 0 0 0 0 216091.2842 0 151728.9433 0 0 0 0 0 0 658352.4184 0 0 158941.4672 0 739272.6382 0 1253748.248 0 0 251922.3476 543115.1326 0 3238823.505 0 0 0 0 162854.2373 6030640.274 395547.0322 0 0 0 387763.0455 0 0 0 0 0 0 0 0 0 246468.2028 0 0 0 463019.0044 0 0 0 1377645.111 1754840.215 0 0 0 0 0 522965.4634 0 0 0 0 1014107.799 0 0 0 0 390724.1571 0 0 0 354631.6052 0 0 332220.8991 515143.6148 0 0 407915.2864 2491646.925 0 0 607820.6691 257002.5676 0 0 0 0 0 0 0 0 0 0 173633.6635 1130814.858 297536.0223 0 565255.8973 1786384.454 1591955.528 1225887.407 0 0 0 34169.56746 871405.5307 0 0 0 619935.9113 0 0 0 670681.9955 1398689.384 1044565.137 1199225.608 972423.4366 0 5082435.798 0 0 0 1288571.245 434077.2181 0 0 0 0 2627786.001 98011.35294 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201286.4635 0 3777444.483 4394160.608 1394277.938 0 638557.0353 0 0 0 0 0 0 0 0 0 0 633042.7154 0 0 940614.1597 0 0 0 0 0 0 592233.7857 527097.9973 1007981.442 0 0 0 0 0 0 0 - - - - - 575.9003 24.6 4 575.9627_71.6 667104.225 709409.8684 1152973.29 170751.8619 387188.8861 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157610.5212 314031.1823 348995.72 268430.1436 424202.35 598322.6455 614032.4935 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157761.0994 0 564705.461 665250.9639 643435.8562 232625.6683 528906.3629 632848.5307 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1286330.522 735832.5029 496777.2605 417680.277 523303.8412 366854.8295 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 600217.9391 529687.2668 451203.3864 475696.4427 - - - - - 575.9627 71.6 4 576.157_23.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 542724.8254 0 0 0 0 0 1177771.96 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 924663.8548 0 0 0 189938.8901 0 0 0 0 0 0 579328.4288 0 698138.3304 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 744324.0749 413368.7385 0 0 0 78596.51152 0 1724225.091 0 0 0 0 0 0 0 4207178.988 347626.5846 0 0 745314.2882 0 368438.5907 0 0 0 451647.8074 0 0 0 0 0 551613.0362 835228.4135 0 0 0 0 0 0 0 0 0 0 325896.8778 0 0 281295.2135 235398.8142 0 833476.6275 1313954.264 509500.8119 0 258663.1117 260731.937 0 0 0 0 0 0 0 0 0 0 0 360033.9142 305185.1576 0 250993.2644 0 0 447531.9955 366793.1247 0 1828360.897 0 0 0 0 0 0 0 0 C12017 MK826 M+2ACN+H Unique NA 576.157 23.9 4 576.3315_23.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263520.5564 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202123.7004 245163.8666 0 0 0 0 0 0 96893.0152 123098.7054 129161.8664 0 423679.7746 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155913.4419 83938.73672 0 1118601.824 0 0 0 694699.5107 0 0 0 0 0 1398723.148 0 0 0 0 0 0 280939.4364 333812.2633 0 0 1728351.386 0 0 0 126985.3623 284551.9976 0 0 0 1041883.479 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331982.9194 189261.91 0 0 0 1019886.782 0 0 0 0 0 0 0 0 0 0 0 0 0 0 89530.86612 74712.66595 0 0 0 0 0 0 110999.3007 406121.9603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 761582.5172 0 366499.1106 623319.7156 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1484631 266656.3365 693368.0424 0 0 0 0 - - - - - 576.3315 23.9 4 576.3742_21 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21861241.45 0 0 0 0 120274.6464 0 0 0 190617.8033 0 0 205616.4666 0 376797.9593 0 0 0 0 172344.9577 110824.6282 0 0 64184.80797 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 493576.6982 0 0 0 0 0 0 783438.9084 0 0 0 0 0 0 0 1925877.085 3571067.908 0 0 0 3139622.789 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1511286.513 2010001.798 2613131.123 2242970.404 0 0 0 0 0 0 0 0 0 0 0 0 3125188.155 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1251681.34 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2258101.913 0 2280178.331 1483377.68 0 2321088.571 0 0 0 1808655.049 0 0 0 0 0 0 0 0 859403.673 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 576.3742 21 4 576.3949_29.4 0 0 0 0 0 0 8386418.566 11936650.17 11945332.99 11017458.52 16621327.18 15502352.42 15621266.23 10987754.91 0 10885497.11 9817393.102 10171437.81 14731878.1 11562087.24 12665073.67 15062328.15 3266481.1 22461045.06 0 0 16303374.88 21187873.63 9410922.065 18443039.9 14534028.88 17613547.31 4551132.812 12938036.11 14788816.12 29706982.64 13871903.41 9477182.602 10968544.9 14606335.69 12261695.87 13709757.91 9582513.489 12449284.58 0 0 0 0 0 0 0 0 0 0 12891176.16 6356249.37 0 16992854.61 10728102.15 9873386.477 10704557.68 11087764.55 17642138.85 6894289.49 11937480.72 19349682.13 14483200.83 10771599.73 16990973.8 13159119.8 25489045.29 19213034.54 0 0 14566613.61 19610286.91 19037606.99 12668120.28 15521658.59 9597598.82 13457163.55 14026829.56 19957877.87 11993641.32 14541150.69 9907702.469 11277732.93 13500280.44 12140391.43 8785240.353 11797454.36 17172166.52 0 0 0 0 0 0 0 0 0 0 11175515.93 13128644.85 8408781.992 8094384.682 15602949.56 25541218.67 27310933.75 13125318.4 10341563.85 9378023.816 12531448.53 17616637.8 19428913.16 14358523.24 14834122.57 22619423.63 13313753.6 13355719.96 0 0 10685733.22 13680843.22 11771438.61 5660358.414 10958467.44 12851058.06 16280441.18 10272251.2 9698300.806 12730852.72 18208641.16 21290963.75 11047608.52 10677012.1 7450743.08 11847865.01 14678874.12 17787776.8 0 0 0 0 0 0 0 0 0 0 14749679.68 10716204.43 6747626.729 7845281.997 12308763.9 6810471.145 11201550.78 13794592.39 20292318.83 10261881.01 17858603.88 14504423.07 0 8124993.538 17476116.8 15575579.66 19613212.94 0 0 16467497.54 11785508.56 17627984.44 13735363.73 16177767.35 20706004.92 18537209.68 17284545.24 23057422.61 19118005.48 11669400.59 12418989.2 15021034.88 16255075.09 8528187.389 7227366.825 0 0 0 0 0 0 C16746;C17882 Discodermolide;Peiminoside M+H-H2O;M+H-H2O Multiple NA;NA 576.3949 29.4 4;4 576.4653_25 0 2804349.558 2140356.042 2658070.006 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193039.7843 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 567914.8877 2248630.816 3071093.399 598689.0332 1006758.219 0 459198.668 218464.0417 1044419.589 2842879.879 2947012.076 0 263952.8931 0 0 0 0 0 303645.714 0 0 341824.1423 0 0 0 0 225366.9702 340965.3014 0 0 0 0 294952.7155 0 0 527717.44 0 0 3109763.402 292535.1066 0 0 269271.9206 1356247.939 0 0 211678.9239 4755801.234 1263843.94 1397425.961 1451790.156 2125584.768 1653198.205 2175284.094 155029.7016 122664.2554 598918.7222 0 170543.7519 167270.3519 0 0 0 0 0 205390.4368 0 0 0 0 226207.0357 0 0 0 500762.6003 238346.1807 0 0 0 114664.8411 340426.2154 0 0 992287.0078 0 0 0 0 0 0 92923.79921 0 0 0 114651.6512 601172.8645 1560302.385 1613850.499 703213.3292 344691.6938 1472440.739 786916.5763 138273.408 305982.5002 0 1980342.255 0 140825.3946 0 0 0 0 182631.5357 0 0 0 0 0 0 3461283.624 197113.8208 172377.9994 135157.7296 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162074.632 613274.407 1047165.486 1642297.515 1255737.817 3278764.811 C16667 12-Dimyristyl-sn-glycerol;12-Ditetradecanoyl-sn-glycerol M+ACN+Na Unique InChIKey=JFBCSFJKETUREV-LJAQVGFWSA-N 576.4653 25 4 576.4979_24.7 10629223.57 16606118.03 10892168.5 9216508.729 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10464125.14 14442932.89 17854532.76 10990256.67 10205516.44 10315290.16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14449177.49 13002162.69 15423641.76 15772769.87 9740410.869 10215701.45 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9574074.209 9426654.082 17538631.55 16083905.48 8550760.598 9196613.062 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9347819.254 11414318.27 17007579.28 15423234 - - - - - 576.4979 24.7 4 576.6103_56.4 0 4413987.619 4648094.889 3488687.755 1126983.655 0 0 2425387.023 0 1786364.895 1029234.427 0 0 0 968125.2253 1228695.621 1159423.597 702788.2212 2932166.627 1764422.645 179389.2976 1440526.989 1057293.552 1060163.497 1505821.458 0 0 3424010.83 525360.5525 0 3020421.217 1326125.873 961305.9604 746894.2697 403390.6757 0 0 1583806.475 308936.3219 0 520449.5523 2399044.247 1439617.306 1755880.742 1416058.092 2073166.802 4475906.702 4137698.5 6443669.583 4548978.925 4026267.877 3781094.838 1234439.125 1951831.651 821595.0875 2117328.076 1371345.404 858567.4963 2086438.554 544050.9665 1197468.002 1486280.147 5747361.606 2309451.564 2224261.239 959274.3127 622153.2221 1175025.879 1572051.066 1038417.295 0 1261620.566 1536371.082 3577274.555 1110505.016 1258599.548 2263973.215 882643.3237 893452.8231 718420.1843 1502318.047 508570.7321 527953.56 783805.344 2734829.513 1417802.883 1213311.942 0 0 1644582.355 657672.5381 1495557.104 1237587.198 2362776.294 5061430.35 3226263.601 4255840.793 4789671.931 4386006.001 6301057.607 1535150.686 559028.8775 1444743.64 608968.8875 1483292.975 0 0 1207733.822 0 1170581.893 1756860.548 654298.5547 881279.7374 1417373.954 986804.4015 1079711.14 915675.1663 2456260.401 2963934.714 2400083.931 2180772.375 1472667.809 1574772.244 1042794.995 677319.617 1527122.669 0 802486.9665 1762827.036 993267.2125 627973.3871 1387869.253 776525.6907 982474.2474 195028.7147 0 1438743.749 1029056.315 0 0 2154363.505 677085.7989 4571902.396 3171091.462 4461934.795 2894235.276 4821612.145 3350409.373 545095.1118 1163902.365 1789105.367 0 903760.9211 502600.4821 584460.1683 758904.5491 0 0 528011.6258 567114.6758 1580237.516 1008315.293 1628427.988 3587545.652 1238560.636 1570376.377 2368728.416 1507495.914 733643.0446 421713.9104 1624183.372 0 2676787.492 1750153.609 435232.3084 2131850.654 1686661.737 1973936.186 3342227.682 2028044.296 4007927.125 822958.6249 1854409.987 877434.4988 781789.6342 1273764.066 1200982.438 3923336.658 5003178.073 4701649.147 876407.9547 - - - - - 576.6103 56.4 4 576.6986_55.5 3706220.933 7837768.463 5047311.026 4064609.838 7434360.19 8839047.407 14989497.69 15115461.53 12233868.94 14365533.86 13026062.34 11989781.73 9492189.455 13065109.38 14460820.01 14034086.39 14994739.08 13988421.16 13874789.08 14698548.86 10444858.83 14760525.29 8877352.508 10022338.24 7604697.88 7982147.701 12846560.91 9411722.121 13604711.52 13624696.39 10509395.33 11668283.89 13378479.27 14463804.76 14360223.71 10434652.9 9733889.222 12821673.7 12690472.73 9613543.236 14640382.78 12803434.13 15174210.74 13236399.92 7656103.617 8537806.512 4982055.63 4480403.754 8037464.806 5524173.385 4906646.1 5007300.861 10290438.59 9904871.083 10738288.65 12442708 10799278.55 13835736.43 13191302.45 10248758.09 17405504.56 13559789.78 16507609.9 17331742.68 12927503.85 12280089.38 12377090.52 11051467.12 12303622.75 11728850.32 13596949.16 14211243.28 8763391.116 9141362.002 12370524.13 12323190.55 12215469.11 11304438.29 11797369.46 12874351.79 13487614 15035345.06 10698851.53 12420963.19 14874206.41 10662289.8 13321025.76 15104268.14 12992747.71 11640111.83 11431639.61 10709167.89 7744013.914 8619034.832 4020540.03 3934374.733 3568005.12 4413946.311 4877202.253 5359205.02 9166140.039 8903957.081 16316439.31 14053621.32 12867108.81 15509945.49 13718396.5 18025532.82 16358756.82 6893473.765 13472243.4 12976372.93 14608918.37 10872892.56 13271094.97 12145610.47 13487797.91 14794909.38 12473223.67 13992728.68 8799247.021 9607111.597 11956901.87 12421915.1 11014251.77 11373081.43 15517517.68 12342098.97 9233042.867 9560882.095 11130842.18 11230286.57 10485384.89 11713303.35 9989099.006 14204060.71 10417989.96 12124760.79 14688301.69 13167005.86 8671174.606 7932484.919 5478307.485 5206746.923 5355660.941 3709090.811 6621075.756 6583953.695 9933068.552 11267729.76 13553957.99 13767679.43 13032513.12 13569935.11 12013083.9 12837001.25 11874067.82 11841802.18 13080173.63 11863808.93 12341929.82 11610048.83 13972884.37 7925920.986 16978812.98 12176937.85 13046894.33 10349100.45 10473133.28 12181358.17 10073221.3 11852798.18 12481291.49 10632076.51 10259711.85 10481781.52 12384028.97 18521874.95 12544932.3 12343677.56 11033991 10284218.88 13140817.89 10020215.98 10686517.17 9664837.064 10043813.27 6655342.558 6556407.715 5876679.963 7128364 - - - - - 576.6986 55.5 4 576.79_56.3 5049578.133 3895781.055 4195024.302 3860021.135 10178327.41 9651634.203 4406388.178 5260198.67 5237458.921 4317527.094 3463860.313 3254440.088 4595567.635 6487671.773 5898393.563 6631509.642 4580774.155 5467953.962 4020551.572 3956003.932 9082250.273 6763425.34 9480548.558 8695209.663 10735938.94 12258085.83 6572113.167 5955857.989 7813303.372 28771669.55 7048264.839 9716339.529 2925371.242 12035745.9 9495468.082 22101409.38 7725768.907 7737618.036 5423668.448 10937854.05 11200404.97 12000418.95 10679361.3 7049262.111 11062437.35 11697005.73 5024024.822 5031590.06 3123642.168 0 9911087.097 9768971.552 12604575.52 8432764.453 11033032.95 4461054.376 7531581.071 5542800.155 11433936.48 5505992.454 5142799.272 7463615.662 14581604.8 9666577.057 8772656.114 9091138.595 0 9762618.689 8190542.696 8599693.416 7836664.848 13376224.47 8330719.085 8899797.761 12107552.88 12760876.71 8495666.034 7711213.121 8089680.207 6526571.409 7820552.248 7274696.63 5290591.843 10725842.54 8550533.403 5889094.789 6146649.792 10522550.94 12958032.7 7829075.699 14157659.52 10702263.43 9420611.825 11158493.24 9536086.887 9069254.682 0 0 2953008.621 918037.5081 8204272.934 9439406.872 5987466.187 10218160.28 9315181.373 8501682.208 8558959.619 14446629.21 0 0 8653976.962 6881120.902 9670782.619 7490149.213 6544205.196 10428705.5 10702419.45 6660396.457 8730861.356 10776742.86 8136732.342 8310769.432 8005586.732 13397065.19 11788005.75 9929774.813 10538722.61 15358570.68 9744109.927 10820728.17 8748213.247 10334579.32 10139073.09 7444019.953 8042076.282 11682603.43 6472852.212 9909534.726 8190302.649 13888390.36 11773136.05 10470866.84 2709864.005 1959238.347 0 3969462.478 3368128.226 3933486.666 7472409.077 6798117.449 7918069.731 5694371.009 7389472.861 7828013.868 7494458.845 8886362.813 24770578.44 31715672.23 7509437.029 7029155.194 8489999.032 8302173.677 8031479.061 7276961.677 5796576.471 8481308.825 8133133.584 7005540.127 5582823.969 8646044.705 8661453.311 7963278.081 6918222.7 7272291.127 8238090.634 8307210.564 9135595.186 5913821.811 9052017.164 8048214.8 7926587.531 7861994.917 8359064.38 7574203.008 7577039.963 7694406.778 7368561.079 4245806.853 3447063.675 3183608.746 6125829.194 - - - - - 576.79 56.3 4 576.8423_63.6 0 0 0 2476525.991 3638743.097 4349841.908 2442921.233 5808865.759 2007661.904 4394109.524 2801927.29 4415354.798 0 7548946.076 3789165.088 6569299.649 7652973.837 5882763.834 4083030.217 4943526.167 0 9516811.402 0 0 0 0 0 0 0 0 0 5367426.918 8969956.737 0 0 0 0 0 2912004.997 0 6330860.993 0 0 2631789.781 0 0 0 0 0 0 0 0 0 0 6210057.026 0 5556415.05 0 0 0 0 6401437.952 10882908.94 0 0 0 6093500.079 0 0 0 0 0 0 0 0 4425148.748 0 0 0 0 980351.0106 0 0 0 0 0 0 5465752.624 0 5742785.757 0 0 0 0 0 0 0 0 0 0 0 0 3598348.258 6772965.24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 460706.9228 0 0 0 0 0 0 4973826.359 4186611.242 0 0 0 0 0 1640729.539 0 0 2397355.457 0 0 0 0 0 0 0 0 0 0 0 509251.3383 0 5348308.222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6407570.458 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3354987.442 0 0 0 - - - - - 576.8423 63.6 4 576.8424_11.6 0 49008.07636 64701.04609 75577.84665 40270.35775 38139.13608 46639.11174 54044.69589 35469.78819 0 26830.50435 38215.68302 0 0 0 0 0 0 0 0 0 0 0 44082.95175 28800.40908 0 39457.84762 0 0 0 0 0 0 43394.02927 0 0 0 54944.99919 0 0 0 43638.54415 0 0 39887.74396 0 0 0 33123.67882 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45686.71453 64655.88694 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 46469.21729 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95093.80689 0 0 0 0 0 0 0 0 0 89765.52675 0 0 0 92763.08766 0 0 42753.18824 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 121785.0921 0 0 0 0 83422.48915 0 0 0 0 0 0 0 100809.6702 0 0 0 0 0 0 0 0 0 0 94924.27529 0 0 0 0 0 - - - - - 576.8424 11.6 4 576.8844_74.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 391881.3999 0 0 0 1048846.78 0 0 0 0 0 0 0 0 1172168.29 887759.7575 0 0 0 0 0 0 1989420.911 277203.1101 0 860781.0436 0 0 0 0 0 0 0 0 178298.7412 0 0 0 0 0 0 0 0 0 1792035.5 611479.5894 0 0 747068.5971 0 415254.7369 891931.3223 589875.1234 206522.2552 0 0 0 471788.1194 495008.0811 0 0 364323.1303 385149.989 0 392495.958 1129045.634 431605.1393 0 0 0 0 0 354557.1508 217610.6677 195024.1806 0 0 0 0 0 0 224319.1004 0 0 0 514527.3547 0 483196.4366 0 0 0 0 0 294670.9213 2619398.777 0 195858.8115 275150.9022 1190090.091 154043.3345 453541.1603 240015.7761 0 608447.6218 928430.0188 0 222670.3778 1118641.392 672716.6666 1711266.913 393197.1357 751746.3759 333837.4473 0 0 1148010.935 303905.519 537160.7627 421657.749 224668.8884 512199.8132 233827.9177 260092.018 0 0 0 0 0 0 786242.8007 154904.5491 107652.7759 0 154657.9135 0 0 315454.2185 0 0 0 0 625725.356 1867839.654 0 1003040.32 0 476682.0456 673806.6887 668055.9395 0 742827.5607 712630.0066 0 0 605440.9312 605344.6173 121580.8442 339895.6226 0 1567256.434 70239.96141 0 475275.1428 163579.4599 803058.1253 183007.6812 528474.9736 166752.4174 0 0 0 0 - - - - - 576.8844 74.9 4 577.0734_24.5 0 0 0 0 0 0 0 0 0 328523.1978 586938.2257 1209721.368 1047316.483 456013.9051 0 0 1037915.689 0 624309.7587 0 316874.5879 0 0 416786.0496 0 0 589800.69 1869745.545 133524.9802 0 0 476987.804 0 399153.8142 80174.89153 5909772.247 0 124204.996 0 349051.1407 0 333840.7185 0 419482.2971 0 0 0 0 0 0 0 0 0 0 1021555.348 206837.9767 0 1119097.434 3649323.096 1532800.324 0 1192749.947 1551797.956 0 210326.3038 1368687.319 2489640.489 1622441.002 0 0 1215258.824 0 0 0 703908.9091 0 0 0 1599581.122 0 1619865.366 0 1132179.867 739781.2633 0 0 974874.6483 0 458350.5427 2650957.524 0 376225.6891 0 0 0 0 0 0 0 0 0 0 536862.6212 847291.2358 0 1103653.941 721292.1937 920319.6247 1949974.852 0 308503.3181 1000308.605 974352.4522 1232451.273 1067035.853 257471.3726 1325419.56 2278124.965 0 4536883.892 0 0 607410.4158 925122.2389 792597.8642 0 1759007.917 55604.91474 0 1084532.067 0 0 3040711.261 412323.5563 0 709982.2915 0 2135122.656 724501.683 0 0 0 0 0 0 0 0 0 0 0 505030.4588 236247.0316 576038.0489 345213.1283 0 537213.6768 5539757.321 6334308.969 1579867.705 0 817382.4397 582158.984 0 387287.8986 523869.1596 733035.387 1557005.47 0 0 405234.2951 605644.0822 0 389688.6636 386974.7173 0 927120.5059 484100.9667 1130069.375 0 729097.2925 0 700843.2266 383816.0768 0 486289.931 0 0 0 0 0 0 - - - - - 577.0734 24.5 4 577.2851_72.9 196202.8391 0 310834.704 397578.875 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12113943.75 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122107.1202 0 0 1033999.461 2290914.896 1003604.269 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1204592.145 1399562.166 1117614.158 665344.7774 1226144.71 754394.6658 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 816476.4228 1366308.208 1274938.152 189204.5013 173061.1104 191225.8528 0 0 0 0 0 0 0 0 9231083.039 13116916.81 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162599.1384 335996.8829 120404.5896 482832.5342 C17866 Atractyloside I M+H Unique NA 577.2851 72.9 3 577.3968_28.1 0 0 0 0 0 0 2224071.51 5179395.429 5622429.024 5125775.865 6808845.859 7417947.953 9495435.42 5606865.908 0 5166340.178 5181747.517 6159428.408 8200355.172 6554184.303 4650290.648 6394082.775 0 11899769.47 0 0 5786537.021 11435430.74 2282410.971 20485491.81 9710607.952 7170239.48 1438435.85 6793261.591 6807659.382 0 6117934.579 5563678.54 5618800.708 8087407.464 7114891.221 5470193.802 3975243.748 5494922.89 0 0 0 0 0 0 0 0 0 0 9074684.179 1928552.655 0 8238719.989 3323092.031 4769782.953 4719454.995 4468955.016 9279679.867 5230431.857 4810011.377 11509696.74 8784007.784 6587999.098 8328612.85 4976142.362 16968413.35 10553921.57 0 0 5719687.165 11595197.88 9226967.722 5184782.488 6091700.175 514205.0967 8650704.665 4811713.429 9381016.822 5919438.19 8882323.858 4617695.674 5971417.834 5079264.584 5479398.402 3848232.767 4684940.954 6372637.811 0 0 0 0 0 0 0 0 0 0 6596823.929 9640495.199 3555363.434 3765085.495 10119341.15 14606299.29 14546194.06 8089904.337 4683685.227 3300232.241 6618185.877 7567945.231 9389132.622 6407219.725 6504952.568 11037393.74 5933794.314 7260143.871 0 0 7099809.127 5602758.61 7298879.085 2632405.546 5192986.581 4869519.2 10235551.23 3160972.347 5946334.561 6868471.534 11885197.77 9909888.823 4058781.5 2901633.21 3377724.877 4509468.83 0 7641043.37 0 0 0 0 0 0 0 0 0 0 7272767.418 4965896.931 3574664.488 3650346.937 6224550.447 3135917.229 0 0 8943693.935 4257115.287 7941132.866 5305596.125 7744346.533 8650624.865 20880543.09 7007004.705 7549415.788 0 0 6961470.55 5285683.493 7858624.925 5292625.057 4864743.853 8459229.387 7615254.122 5951236.153 10970072.55 7021682.147 6335865.933 6158099.001 7924411.413 6476285.071 5879077.622 3593519.843 0 0 0 0 0 0 C05802;C09043 2-Hexaprenyl-6-methoxyphenol;Auricularine M+2Na-H;M+2ACN+H Multiple InChIKey=WVPRAWNIVDFQBO-DUBIXASGSA-N;NA 577.3968 28.1 4;4 577.4826_25 33471203.23 47665416.08 42853529.87 35588667.24 1092514.549 1100292.68 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1380642.756 0 0 0 0 0 0 0 0 1315346.031 0 0 0 0 0 0 0 0 0 0 1126991.261 1378244.547 33589415.71 32394729.28 41174994.63 33845592.5 38773215.02 38308265.46 171701.8761 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 75344.60588 402895.9944 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 54453.14044 0 39169863.74 37487886.11 31627757.97 35861148.66 33668932.74 34838811.72 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 32716703.32 31255725.85 35561435.68 28966360.48 24236624.79 26803356.02 0 0 0 0 3500837.265 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27959586.82 30796621.91 30859865.96 56995059.91 - - - - - 577.4826 25 4 577.519_26.6 5672530.818 0 0 11366870.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7946089.925 0 0 0 0 0 0 0 2258949.414 0 0 0 0 0 0 0 0 6415330.146 0 10231816.67 10835329.72 12959788.93 0 0 0 0 1284901.008 0 0 0 0 0 2923854.391 1990277.117 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9260561.499 4555501.188 14114630.79 10607659.22 10601235.19 9770407.996 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12061865.78 10742014.01 8314925.427 9879812.047 10050141.97 7791025.612 0 0 4055707.585 0 1157060.569 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 597765.7468 0 0 0 0 0 0 0 0 0 0 0 0 10623478.52 10366749.93 8128649.62 7108030.096 C13861 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol M+H-H2O Unique InChIKey=YEJYLHKQOBOSCP-OZKTZCCCSA-N 577.519 26.6 4 577.744_25.6 0 0 0 0 0 0 1387563.34 2177978.099 2400051.171 2171603.037 2071303.436 2269508.599 5287371.243 2275206.52 2452006.643 2605175.434 1749138.852 1644026.103 3269587.269 2300575.034 1779416.011 1840085.656 0 2599131.534 0 0 1565122.426 2492812.194 1575145.297 0 3048891.043 2247723.849 0 1949782.497 2145733.106 0 2080799.364 2393194.293 1577962.122 2398148.521 2045315.216 2185382.206 2306596.142 1915554.399 0 0 0 0 0 0 0 0 0 0 4384864.912 2286304.654 0 1984880.449 3021655.486 2234226.954 2775671.39 2443531.391 3163047.452 1812105.577 1830113.512 4129495.732 3116976.574 1791433.795 2763466.486 1081880.18 6325705.961 3878040.755 0 0 1845990.217 1973943.288 3424402.486 600836.3637 2711285.996 1672321.174 2469382.816 1229994.406 4060652.526 1305697.438 3906417.949 1826471.883 2769675.819 1587750.078 1361127.574 2177396.879 2003704.312 1859014.373 0 0 0 0 0 0 0 0 0 0 1547375.127 2875167.334 2207625.18 2387529.324 2915440.429 3635693.049 5434976.496 2373903.227 1925981.224 1506149.068 1050712.422 2295093.67 2714523.341 2006329.844 2092086.305 3662998.125 1990471.351 1389525.026 0 0 1106984.292 2381618.011 4530709.685 1866993.314 2540116.641 1792981.995 1907133.472 6907939.06 1796492.721 1555183.555 2989670.251 2772361.818 2023292.233 2838969.765 1365993.614 2622449.042 2132851.122 3146517.812 0 0 0 0 0 0 0 0 0 0 2816357.179 1228972.671 1815038.214 974855.7649 2708541.221 855156.0997 3210664.412 0 4543534.218 1014171.321 3226076.023 2727888.643 0 1369256.337 1838058.499 3539650.655 3513444.639 0 0 2220116.677 1388074.279 5619428.808 2324504.181 3060769.402 2985528.817 2591399.412 1119321.125 4522263.558 2885510.529 2830843.831 1999826.261 4234506.417 2365674.288 0 555076.7924 0 0 0 0 0 0 - - - - - 577.744 25.6 4 577.7906_54.1 1136236.207 4938076.145 7553360.662 1156668.916 2977412.728 376360.5471 1569751.919 0 0 0 0 899913.2053 3858973.975 0 0 1015474.78 1678694.484 0 0 0 312461.9541 0 981194.7789 0 753719.9701 1155278.224 776116.2162 0 2072873.217 0 0 0 1371465.597 0 249005.7438 0 979054.5049 572364.6665 0 1857545.516 0 782279.2178 747491.5353 849762.6079 253631.1317 616072.181 1412850.703 0 1171440.369 1678527.557 4974437.393 3412138.792 75458.9547 0 2145375.021 0 0 0 0 1365361.837 0 0 0 0 0 0 0 0 0 1086309.86 0 0 0 0 0 0 0 0 0 10713.78946 0 0 0 0 0 2601589.351 0 2091735.411 0 0 0 0 0 188027.8768 4207617.529 3291386.241 1242664.173 1619424.086 1345128.539 1581858.174 892104.1208 0 0 0 3864733.191 0 0 0 0 0 4778096.129 0 0 0 0 0 0 0 0 0 0 491320.0451 0 1055551.329 4670481.943 805079.2763 0 0 0 5107071.092 0 1388199.338 980277.4991 0 0 0 0 0 0 0 0 0 1137555.239 912853.2191 1280653.814 1656284.589 1406993.754 1119006.252 0 0 0 0 0 0 0 1793384.291 0 0 274673.4037 0 0 0 0 0 0 0 0 0 0 74226.95521 517476.923 0 0 0 0 0 0 0 0 0 795046.2357 0 0 0 933205.7258 103020.9137 0 2692798.589 768418.2723 2186144.787 5153388.097 - - - - - 577.7906 54.1 4 577.8414_48.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 796064.5749 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128961.4397 285503.157 0 0 0 0 0 0 0 0 0 0 450427.0075 325519.6313 0 0 0 0 0 0 0 52440.84069 0 638166.5159 0 0 0 1181035.358 0 0 0 217503.8676 651073.2751 0 0 1045032.604 0 0 0 465585.4096 0 1811449.445 436926.9092 487453.9041 275114.0964 0 0 0 0 303920.213 0 0 0 0 3360743.99 733636.2273 0 0 0 0 0 0 428594.7561 0 259065.7379 395594.8063 3405034.791 2432465.126 0 1794145.779 0 0 0 0 0 753484.5247 0 0 0 286226.4807 331172.5454 411825.3133 0 0 0 0 0 621646.2589 0 0 2877264.85 682905.9619 353486.4056 0 0 0 433675.8231 498455.623 0 403206.0091 0 0 0 715317.1138 0 0 0 0 0 0 0 383037.6095 0 403870.2551 0 0 0 0 0 0 0 0 0 458117.9999 406560.3526 476460.8763 438712.3629 378502.8785 0 0 0 4649578.438 0 674214.9159 0 - - - - - 577.8414 48.8 4 577.906_29.5 0 4257672.542 0 0 0 0 0 1417698.709 809565.4081 0 808093.6019 1469074.016 2293401.56 0 0 0 1038470.841 1675344.18 3247471.12 835092.5419 0 0 0 0 0 0 2508344.804 2905172.3 0 0 3489706.712 0 0 4731112.337 2173944.099 0 0 0 1849901.805 1742087.665 1367731.152 0 0 0 0 0 0 0 2833002.8 2664694.825 0 0 0 0 1822431.847 0 0 0 0 0 557607.6281 889135.9122 0 1171533.479 1998799.956 0 0 0 0 0 0 0 0 0 0 1679237.458 2125015.59 0 905627.7429 0 0 2493394.661 1485208.899 0 0 937873.1633 0 0 556914.1529 0 0 0 0 0 0 0 0 2181175.354 0 0 0 0 618996.288 735221.9666 4790163.594 885339.7223 378598.3578 2328975.829 2617756.3 436453.0557 459431.0497 1374259.811 755890.905 0 0 3121658.461 1942032.059 3449128.657 1251332.561 1726958.073 0 0 0 803628.6211 1347869.698 0 0 3680959.159 0 0 4339379.817 2079124.071 2393077.15 2024775.491 0 0 0 0 0 1319231.627 0 0 0 0 4828996.43 2210275.047 0 0 0 0 1906415.591 731248.4599 0 0 1416611.106 0 0 12399194.88 1827949.736 1538164.493 1127167.511 961186.4796 0 891577.5272 2410991.984 1061037.993 2155114.219 0 0 1635546.28 742924.9338 1283563.471 703997.3988 1158766.682 0 1377486.001 1320200.458 2981062.73 812720.1062 0 1340704.619 1634966.497 1140379.249 2371299.707 0 0 0 0 0 1034275.391 0 - - - - - 577.906 29.5 4 577.921_32.4 0 0 368907.2321 0 0 0 0 0 1399507.609 0 0 0 2222839.804 2269030.898 1552453.453 1102951.561 0 0 655239.5954 0 0 987334.4391 0 2618190.898 0 0 739682.5201 0 0 0 0 0 0 0 0 0 464230.5992 0 0 1677940.803 0 750981.9853 0 542358.1503 0 0 412544.4098 443704.9276 0 0 0 0 0 0 1476257.88 1197539.3 0 0 1460868.918 2786896.075 1302319.995 951767.1262 677006.5428 0 390394.6469 1684809.208 2944823.382 0 2013916.332 0 1827962.506 1501896.841 0 0 0 0 438618.9386 379079.1129 0 0 1237172.175 0 1001642.184 1508284.161 1145027.115 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291237.4132 0 0 600325.8784 1703401.89 0 0 2701680.78 1702517.582 2097426.973 232042.018 1462666.83 0 2931698.388 0 2592596.086 0 0 0 1967032.923 0 0 0 987760.1431 0 854532.429 864612.0326 1706300.645 0 1623273.992 0 359863.8205 0 1562188.013 0 0 0 422589.4994 418359.2257 0 1089860.524 0 0 0 0 0 0 0 0 0 0 833620.7798 0 798757.4587 132616.8544 2621855.584 467594.5352 0 0 0 1183989.528 0 2428645.594 0 0 0 1111459.062 0 0 0 961558.7443 0 2075755.502 761393.124 0 0 0 0 0 1534750.109 2718463.789 0 0 0 935249.2023 1949033.911 0 0 0 0 0 305221.8909 C05696 3-Phosphoadenylylselenate;3-Phosphoadenosine-5-phosphoselenate M+Na Unique InChIKey=AZRLZPIFEZUZLW-KQYNXXCUSA-N 577.921 32.4 4 578.0788_24.8 0 0 0 0 0 0 693911.3655 1183784.652 851541.4905 622123.7749 1340446.063 698030.0751 2025799.468 1361355.338 1657652.181 1367633.795 768467.1689 880110.8559 1428884.543 1313424.488 1233125.945 1429742.68 0 839465.8784 0 0 1030520.872 1286908.366 484614.0442 0 938454.005 716789.7879 0 869700.8856 1026900.924 0 1451726.009 559743.3941 602532.1142 1161717.808 995304.3619 1132256.26 758656.3524 815095.8278 0 0 0 0 0 0 0 0 0 0 1059482.664 1235662.817 0 1189192.942 831433.9169 1230899.403 726679.4207 927810.3354 1545852.963 455610.2465 690267.6204 1269024.973 1511897.035 927206.9787 1079817.427 385470.7161 1705242.275 1380246.157 0 0 986971.6951 1178478.112 1505893.59 610912.5239 975380.5833 961883.1016 1519880.785 752535.2173 1573369.132 1117615.761 1653877.087 841605.6344 1017693.139 969932.1172 1125695.812 892085.8688 873915.3394 1354656.896 0 0 0 0 0 0 0 0 0 0 912659.6968 1184515.243 556016.0979 572503.0191 952008.3206 1228764.459 2426750.537 1215175.071 790483.5341 867126.5318 1192481.818 1270105.072 1472150.017 924085.1868 1331568.965 2080007.738 1249567.069 1294665.794 0 0 1425946.514 940804.2012 1042849.475 634851.0104 832282.1079 901302.0015 1626964.507 1805187.209 955191.9065 524885.5117 1471601.779 1237525.2 839931.4997 637111.0659 716374.538 939680.0536 1086650.415 889827.7408 0 0 0 0 0 0 0 0 0 0 1060345.818 766488.8144 894935.3655 726804.8676 1175377.09 610328.8637 0 0 1384030.118 991338.1335 1074155.327 971639.4901 0 832395.7047 1469091.349 1080646.213 1026234.741 0 0 966022.3606 901785.8952 1814098.114 729559.7935 1011424.559 1516886.192 1491140.136 1381523.748 2014749.576 1107876.13 1712602.587 1157338.613 1623973.641 1317873.499 668024.6151 276742.1888 0 0 0 0 0 0 C00190;C00935;C01623;C18094 UDP-D-xylose;UDP-xylose;UDP-alpha-D-xylose;UDP-L-arabinose;UDP-L-arabinopyranose;UDP-beta-L-arabinopyranose;UDP-apiose;UDP-D-apiose;UDP-alpha-D-apiose;UDP-L-arabinofuranose;UDP-beta-L-arabinofuranose M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H Multiple InChIKey=DQQDLYVHOTZLOR-QDHANXEVSA-N;InChIKey=DQQDLYVHOTZLOR-IAZOVDBXSA-N;InChIKey=SYVORCSTSYHSPN-VPPDZDBCSA-N;NA 578.0788 24.8 4;4;4;4 578.195_78.6 955345.0298 0 0 0 1478818.833 1382918.066 305722.7631 357051.3086 1269366.026 1343024.596 1868737.553 2155553.309 2483113.579 1285813.415 937814.0221 2619855.256 1989221.879 234953.0286 973226.5843 1160105.315 1434130.63 1774998.211 1260666.776 1401480.976 1458443.363 1133025.849 1449185.318 1614663.562 2367696.649 1487650.59 1793211.032 759877.6755 1376659.025 2702835.828 1548476.488 1350107.139 1909287.437 2934546.744 1096235.429 1462388.275 2309521.809 2668987.797 1638623.453 2278289.642 1278671.504 1338613.002 0 0 0 0 0 0 0 0 2442227.441 0 918179.0292 705297.7472 1802912.27 2470036.703 511035.9762 1176726.545 2437934.729 1775220.591 1439812.702 805734.9413 0 1950520.596 1505365.758 3200126.565 624259.8235 0 0 0 2150871.916 2853097.087 701754.6588 1136272.16 1640506.007 1807662.129 2187423.2 1136823.211 2094564.039 4823592.941 408487.1359 5785442.977 1503905.256 405435.9039 505614.7926 1638355.346 0 1242578.805 459596.0792 0 0 0 0 0 0 0 0 0 740383.8329 167483.1747 3483888.64 1086318.346 2145320.228 1817816.66 1151490.65 0 2909264.881 365425.6806 1339129.156 1395588.984 1145561.488 523008.4631 710759.6711 1142086.416 1387086.921 1428107.127 0 0 2307074.466 1836036.265 3806822.687 1698396.189 1655053.1 828445.0119 5119241.269 4626631.642 1878427.031 1974923.281 2723206.239 2534835.077 5518884.125 203864.0911 529391.0248 2036775.04 1111795.295 976522.7018 0 866154.6648 0 0 0 0 0 0 0 0 673807.7621 718996.3945 1581852.567 326236.2026 1866391.17 1319694.326 1135428.927 2254482.718 1052723.651 1885485.934 1376395.469 3159768.888 1320582.362 1597610.873 1248310.64 1677111.499 1927662.434 0 599721.3581 1582862.026 2035828.371 2582252.014 1231074.227 1890447.483 2955110.622 3243643.122 1639967.377 1174596.758 3445117.374 1327773.986 1911900.667 1941824.672 1548142.095 1319232.867 2850340.256 404688.7597 474303.2985 0 0 7250976.662 1030433.824 - - - - - 578.195 78.6 4 578.2776_73.1 0 393982.1973 0 1064384.038 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156730.6483 236193.4074 296088.231 401247.5193 0 750195.9246 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 776158.704 423774.2479 275742.1863 510572.2164 840056.1887 691369.9542 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 390473.4764 397583.3999 635843.9905 367869.3009 434834.8923 354859.1802 0 0 0 0 0 0 0 147122.5193 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357871.6314 643274.2233 2038514.076 1173094.832 C11726;C15626 Chloramphenicol palmitate;GW 1929 M+NH4;M+2ACN+H Multiple NA;NA 578.2776 73.1 4;4 578.4015_26.8 0 0 0 0 0 0 0 3187044.067 3584340.898 2881747.769 3343374.621 3905521.043 4792206.943 3439556.614 3354666.648 3014877.224 3034504.679 2984623.549 4135622.509 3343939.895 3066996.171 3231944.288 0 4393813.878 0 0 2790965.473 5876740.004 2416719.443 0 3243623.799 3029030.735 1806599.214 3797074.198 4135656.02 13517813.27 4002537.401 2681947.737 2934807.836 3806508.066 3471713.598 2682880.629 2788396.358 2976177.956 0 0 0 0 0 0 0 0 0 0 5626814.042 1662752.275 0 4254921.398 5979990.574 2317625.466 1976514.624 4670862.895 5967012.618 2056611.296 2763123.569 6355229.429 4579379.022 3504671.419 4882943.878 929566.6385 11211882.19 4998399.92 0 0 2717729.275 4547311.333 5342747.358 3635298.751 3928408.153 0 3507977.207 1879694.869 9099147.055 5618434.363 6387874.17 1189554.342 2936956.564 3001559.496 3997272.804 2723604.589 3519974.376 4151279.132 0 0 0 0 0 0 0 0 0 0 3381428.014 4911883.508 3925474.517 2030038.542 5216455.459 10468915.36 10546847.49 3015275.596 941998.755 2940209.452 4903553.905 5844745.851 7412373.369 2222922.439 3745386.131 8176663.343 5071632.178 2828139.903 0 0 3469537.278 4355925.488 974210.2141 3739515.242 1809718.323 1295248.662 3399165.044 2600470.991 1082039.614 3666917.896 5849719.3 5822074.025 1064367.287 0 4200864.566 2895216.486 0 5089337.837 0 0 0 0 0 0 0 0 0 0 3551227.876 2084257.998 1860271.042 1592264.62 4296692.919 1101392.442 0 0 5911570.698 2250585.626 4599237.948 2946402.749 310539.194 0 12843495.03 4456291.724 5966297.188 0 0 4294938.312 2576196.974 6969651.758 3040476.429 4845509.375 4824004.324 4071812.481 3486513.316 8525014.889 4331886.57 4984315.407 3338427.042 5211061.682 3371307.105 1732905.141 376394.1676 0 0 0 0 0 0 - - - - - 578.4015 26.8 4 578.4857_25.2 13941752.54 15894343.42 6035985.397 9198547.663 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7369373.929 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28232447.24 14931695.13 14352201.42 14089760.81 19079760.97 11856302.78 13821831.81 9264430.94 2835010.609 2237240.313 0 0 1485550.716 1708845.206 - - - - - 578.9079 42.9 4 578.9792_64.2 0 0 151883.3607 142604.8967 693867.3817 468820.9856 0 380127.677 502960.4305 823569.757 1015216.443 447961.6388 251993.0039 394569.7524 611193.6692 0 0 0 480515.8185 0 385380.5668 840840.1989 105165.2902 667324.5393 1567090.913 1090727.922 0 0 717516.3101 0 344048.9899 406137.5675 421515.6017 171665.5133 726170.7667 924497.2274 0 0 0 0 0 449116.5072 820114.665 438676.2751 827940.004 968272.7722 136093.9563 229667.151 0 850173.3186 0 613341.2092 521982.4056 438725.4094 356990.3235 338352.8049 0 313223.2749 408120.0758 508460.5036 502483.3196 0 0 0 400035.5574 375473.2019 0 453372.0556 524403.1027 434945.6065 0 1095552.427 274671.2544 761610.0468 510433.8484 481481.7732 533625.0918 0 393357.2092 254290.9107 359234.529 444911.9822 0 0 724367.1862 518566.6318 0 484903.7903 715304.3998 783919.5523 487508.4229 0 1478695.397 328431.8128 371015.527 0 0 13768.47926 616175.7986 442004.7663 428967.9411 320553.1273 150455.5514 149676.5883 469710.6665 542352.0631 480858.9693 791486.8254 0 0 0 374060.7465 0 424637.7708 173586.6975 506630.4738 0 491923.0242 354904.0326 0 0 641463.4286 891655.7017 631305.591 669899.9926 760888.705 592930.8517 0 1010355.828 344419.1275 945123.623 0 0 0 831467.3491 0 256228.0218 451291.4532 994879.5601 1086364.277 0 0 0 0 0 0 0 261950.0399 199766.8709 216118.4864 818337.605 45757.87315 351253.9213 400770.8593 602809.8456 930193.6739 375625.2619 0 128979.2404 366818.7259 114908.628 433183.1707 0 641169.2306 0 0 725702.2712 0 492666.9433 600502.2855 619797.1387 814246.3815 620935.7088 607548.818 1075689.711 912615.3673 705842.72 0 443407.1252 0 1512024.033 0 914131.288 800884.8405 492989.9728 605906.8723 1447436.733 306331.8237 357841.2595 0 159396.8811 C11453 2-C-Methyl-D-erythritol 24-cyclodiphosphate;3-Methyl-1234-tetrahydroxybutane-13-cyclic bisphosphate 2M+Na Unique NA 578.9792 64.2 4 578.9838_61.1 4175688.283 3596824.1 4224799.021 4011013.768 8765052.223 8803532.129 3989547.329 4104976.085 4152655.146 6041564.499 5701750.797 4221951.61 3843277.85 5102300.306 3895860.536 5690657.977 5155181.434 4449448.28 4674013.836 3768877.47 5641237.212 7776913.207 6502060.342 4985850.667 7905576.818 7433763.326 3774836.854 5257815.525 5289942.441 4277385.444 4562558.626 5190297.758 4430766.226 4321952.78 5784464.222 4148071.138 4061382.299 6105402.429 5071755.285 5355237.583 4883401.671 6018528.621 5640053.905 5442126.463 8284776.465 7696027.805 4192539.824 4198007.949 2136962.021 1184286.932 4493680.432 4426671.551 6253527.348 5914476.237 5688910.744 5127377.153 5315001.777 5456007.031 4772953.4 4622471.213 5662621.485 4812137.172 6633333.639 4399672.35 6425975.706 5646344.546 4805383.634 6924995.635 5092686.581 5247620.753 4916008.473 4954663.729 5621529.315 6085276.415 4811994.537 4748303.028 4375816.773 4411088.795 3925698.776 4104889.762 4412660.203 4927789.788 4412937.997 4636448.619 5159213.412 4451677.5 4538957.5 3824139.129 6406168.453 8817337.394 5153244.568 5969143.769 8289851.913 8067741.173 4952272.878 5054316.999 1345840.492 854591.7256 5482770.524 5643145.53 5693134.371 5836836.02 4157947.944 3825183.889 3857239.752 5134935.465 4582347.996 4323574.039 3731452.261 1658094.336 1420741.536 5806469.395 6339567.978 4825675.385 4392532.461 5641644.476 4392443.975 5828234.886 6234503.368 5228450.082 5335880.184 5318040.897 5674867.47 4387830.705 5272900.756 5912575.013 6281059.282 4715191.124 5486410.451 4813950.023 6979114.912 5163523.167 5419002.732 4104174.236 6413864.773 6073059.726 5635242.272 5907273.075 6966594.379 6634027.715 7280074.147 7470031.019 5615415.459 5447949.181 1024095.979 670063.1898 4761668.222 4795250.817 4295789.135 3777519.203 5582774.975 3408632.196 4856507.736 3999480.478 6177744.88 5899560.717 4250503.409 4584717.959 4486658.772 4694303.742 6396416.565 7395596.108 5051655.346 4387783.152 2507060.957 5956313.947 4975030.979 4007008.769 4402652.555 6760193.385 6989061.037 6165614.172 4903712.604 5849148.838 7542905.742 6138986.585 7769102.782 5746953.899 6390291.203 6651871.616 6758455.367 5288428.769 5409327.724 5963349.699 5237475.904 6455223.266 5909603.821 4994631.989 5281513.766 714513.5806 3827096.481 C11453 2-C-Methyl-D-erythritol 24-cyclodiphosphate;3-Methyl-1234-tetrahydroxybutane-13-cyclic bisphosphate 2M+Na Unique NA 578.9838 61.1 4 579.0715_24.6 0 0 0 0 0 0 0 970315.7944 0 525896.9318 296252.6028 0 1102342.129 460079.0852 2023054.552 473154.9489 0 768403.4735 243693.3984 677462.8626 749815.8344 0 0 766740.2231 0 0 1004047.222 1372191.792 594266.8381 0 500859.7682 2203389.523 0 960827.2683 1017542.143 0 0 0 0 2349963.422 922463.052 293791.2307 0 598005.0294 0 0 0 0 0 0 0 0 0 0 1825796.475 1423495.109 0 865837.5113 1647138.391 1350870.354 579867.4231 203319.8561 0 0 0 1546243.573 370795.2861 512617.7144 1826386.086 743317.9042 1421064.281 635499.9971 0 0 377751.3978 0 662294.9754 725932.5208 823981.0374 1147583.362 1386688.637 560149.1283 528813.1229 452346.5807 1195402.957 524572.3734 883007.8621 417035.5446 483766.8712 503807.5228 357808.6628 1971425.939 0 0 0 0 0 0 0 0 0 0 784457.1653 630419.436 668905.3314 409310.2067 502807.661 1292604.762 1000561.512 881738.7289 577398.39 580934.2667 797961.0698 598065.7326 1489268.971 207557.5044 630246.7406 717756.5087 765765.0092 1241692.461 0 0 700976.8652 1305826.223 0 569607.939 564681.8779 2027246.619 499616.4908 434323.1239 424170.9059 672809.7253 1138062.083 907017.5314 428858.724 0 519628.3573 5443158.914 710107.8267 774960.5603 0 0 0 0 0 0 0 0 0 0 382087.2133 1046841.55 1036484.745 1591434.03 632942.4435 237938.8231 0 0 2715054.38 646367.0269 722348.9293 1069431.897 0 684786.0205 1149659.281 602808.706 776005.5578 0 0 585040.013 451953.2842 425446.0253 520470.1338 0 1215744.639 1056070.059 393340.1177 1254427.015 578307.4323 1277547.882 706046.1197 603238.9089 1099017.266 0 495893.9033 0 0 0 0 0 0 C10103 Luteolin 7-O-(6-malonylglucoside) M+2Na-H Unique NA 579.0715 24.6 4 579.1663_24.7 494488.2999 0 0 0 0 0 0 798905.8707 0 2343679.907 0 1482986.861 701731.6676 438584.8411 0 0 0 1039360.149 2363296.475 0 0 0 586626.6725 0 0 0 0 0 0 0 0 301766.8061 0 0 0 0 0 0 0 0 0 0 250162.0157 758834.8543 0 0 0 0 0 0 0 0 44511.62925 64614.18547 233130.9307 1182161.63 754901.4936 707162.7311 241532.1349 0 152082.9472 398156.5381 263616.2983 0 0 0 3225210.868 1629078.904 0 0 271973.4668 0 0 315625.1753 198242.4979 0 0 0 0 476890.3689 0 0 0 0 0 0 0 0 1079408.933 0 0 0 5779766.635 293021.0193 0 0 0 0 0 0 585191.2699 752155.6748 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 877462.1365 0 360017.797 0 1133304.433 1786731.649 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163585.1856 1136391.626 0 0 0 0 0 0 344483.3076 548270.6691 480576.7653 642635.0779 443912.9558 243859.9243 409939.0379 361408.6976 0 0 0 0 725308.7303 0 0 0 0 1431762.247 288811.2924 162144.8967 343530.744 0 0 3844238.04 0 0 0 0 0 0 270422.6038 693369.7767 0 0 0 0 0 254944.8808 319478.3535 0 0 0 0 C10196;C12627;C12628;C16802;C16981 Violanthin;Apigenin 7-O-neohesperidoside;Rhoifolin;Rhoifoloside;Vitexin 2-O-beta-L-rhamnoside;2-O-Rhamnosylvitexin;Vitexin 2-rhamnoside;Glucofrangulin A;Kaempferitrin;Kaempferol-dirhamnoside;Lespenefril M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=RPMNUQRUHXIGHK-UHFFFAOYNA-N;NA;NA;InChIKey=PUPKKEQDLNREIM-UHFFFAOYNA-N 579.1663 24.7 3;3;3;3;3 579.2922_28.7 0 1350687.153 968981.784 596813.7532 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2411760.786 579374.5543 3241581.129 788762.8945 2222757.915 1874360.599 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1416595.318 731102.2013 2029011.07 1104378.749 1442879.699 940444.808 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 780020.5464 896766.9669 758604.4083 2496693.698 2105555.898 1118354.06 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 933366.8301 1210747.472 2284010 0 C08760;C08780;C08797;C08799;C08863;C08864;C08876;C10005;C18865 Glaucarubin;Salannin;Cucurbitacin E;Cucurbitacin H;Divaricoside;Divaside;Sarmentogenin 3-O-alpha-L-oleandroside;Divostroside;Sarmentogenin 3-O-alpha-L-diginoside;Neriifolin;Digitoxigenin 3-(alpha-L-thevetoside);Integerrenine;Imazethapyr M+2ACN+H;M+H-H2O;M+Na;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;2M+H Multiple InChIKey=LZKVXMYVBSNXER-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA;NA;NA 579.2922 28.7 4;4;4;4;4;4;4;4;4 579.4127_26.3 0 0 0 0 0 0 1541241.143 3572562.612 5887480.476 3666847.17 3558994.949 5460934.004 9736347.284 6262084.573 7513761.147 5250028.635 7083600.173 4499079.595 8585826.194 5370025.91 4757469.487 5592439.35 0 7206561.176 0 0 3029182.321 13791124.75 1826906.835 0 7195719.203 1736618.355 0 4316694.362 8628255.215 0 5362923.076 3369991.643 2628302.593 5220843.422 6149379.132 3672807.319 3893429.343 4767406.302 0 0 0 0 0 7472667.717 0 0 0 0 9800568.899 3507888.442 0 3160552.184 6264941.984 7125257.612 4549901.004 3611597.323 6373568.313 909355.8859 3252645.003 6814924.353 3613984.409 1859713.029 5660791.303 1524946.531 11847811.3 4922689.21 0 0 2516074.761 6055863.614 5774347.705 3108782.006 5393020.393 2772965.555 6320917.967 4056352.847 9820835.782 5736666.829 6927881.143 5514795.265 4191131.724 2489311.871 3459532.58 3120194.514 3198892.634 5124086.236 0 0 0 0 0 0 0 0 0 0 3580686.315 5252711.636 1968804.778 1256616.201 5605037.723 12736369.22 12056508.9 7523662.503 3915968.062 1934210.603 4130290.206 4860120.214 7683915.636 3555950.299 1813477.786 7234401.5 6518749.391 4029668.014 0 0 5704622.471 4445652.359 6079459.802 3667614.55 2031386.896 5387668.396 10106244.06 3693965.019 3578777.968 3841257.459 8412455.943 10580075.41 2946928.05 5856277.267 3427398.697 2476288.867 4908753.18 5589359.497 0 0 0 0 0 0 0 0 0 0 4973719.428 3470312.753 3304041.102 3295363.702 4752804.567 3207864.917 18766237.05 22352615.79 5202465.697 3436066.238 4034558.797 3684948.437 0 3372877.605 5957419.336 4807646.723 5732507.938 0 0 4420795.723 3779507.947 6942295.502 4107502.082 4729408.689 4308026.243 5611032.583 3940887.614 7836950.575 4324841.714 5008766.037 4803308.117 5464440.52 4990422.125 3666305.543 2833577.517 0 0 0 0 0 0 C07881;C17827 Dyclonine;Hydroxy-gamma-sanshool 2M+H;2M+H Multiple InChIKey=BZEWSEKUUPWQDQ-UHFFFAOYSA-N;NA 579.4127 26.3 4;4 579.4268_25.6 0 0 0 0 0 0 5525189.402 3767165.959 4766241.262 3700302.201 4272538.929 4602655.947 9945506.347 5774871.105 4401814.195 4550331.853 4343947.694 4045239.778 7099260.431 4885879.371 2925560.51 3777655.938 0 5165545.425 0 0 3479415.554 9224032.075 2085248.002 0 6470886.318 3434377.441 0 3243905.874 4845979.222 0 4771061.155 3113916.732 2797441.118 4942306.1 4431716.305 2560608.08 3689703.319 10735489.56 0 0 0 0 0 0 0 0 0 0 8855369.972 3897340.224 0 3465340.27 5109501.958 3310797.212 4486967.248 4275814.077 5822439.133 2653978.025 3878699.861 7154601.692 5723212.634 3307755.448 5439232.642 1621974.195 11255990.01 5779763.4 0 0 3340913.597 4840934.477 6726632.277 3546984.587 5213918.267 1877346.111 4316332.713 3133096.912 8083643.959 3917130.805 5273053.125 3734441.87 3712566.112 2070548.949 3900143.093 2481546.746 3443093.847 5345324.2 0 0 0 0 0 0 0 0 0 0 4645262.461 5807540.964 2704597.895 2029652.377 5566130.582 8950744.364 10178029.74 3948742.405 3048055.887 2025633.154 5614557.024 3126069.379 5022614.261 2800957.211 2935835.404 4910579.009 5092785.083 3866343.218 0 0 3919689.104 3919656.333 4727274.658 4406714.606 3541904.15 6045095.412 5727824.773 3251050.551 3124133.575 3433651.595 6639646.224 7956799.293 2345149.644 11897650.19 3783983.357 3696629.675 4491470.213 4918514.579 0 894504.1942 0 2205090.69 0 0 0 0 1012371.003 2813491.93 3135303.875 3534047.212 3175351.938 3674761.615 3847002.328 2980591.071 0 0 4574171.444 3516677.596 5181899.302 4167529.159 2610401.223 0 2578472.036 6722187.973 7052087.695 1219515.265 1065779.954 3004577.605 3520525.37 7910745.409 4279705.201 4719561.226 4711240.631 7400019.623 5571217.357 10760165.76 4916189.247 6725202.819 5083012.566 9215459.46 4670229.083 4589394.163 2141876.842 1296642.353 0 0 0 0 0 - - - - - 579.4268 25.6 4 579.499_25.3 10586690.32 9378632.633 3095183.9 3185152.763 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2414408.954 4518495.456 8307803.329 5540245.993 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3255276.594 4298268.274 7072435.717 6621134.945 0 0 0 0 0 2991104.212 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4586103.518 9362678.835 4895110.387 3686872.714 0 0 0 0 0 1426215.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2554107.457 2380549.859 5399093.258 13751476.73 - - - - - 579.499 25.3 4 579.5329_28.5 8144826.295 1711320.268 2041367.156 4136450.778 668006.6171 645663.3708 6685215.165 4682977.527 3105015.132 2390370.623 1836629.42 1877145.893 2321874.826 1778240.553 2801056.469 1548163.807 2688385.329 5428112.842 2426792.614 2461522.152 1463022.506 600027.695 3371757.882 1552709.316 550131.7057 650328.2433 2199297.383 1227188.997 1161967.771 1483276.228 1909512.603 1958671.709 1862315.73 1442429.193 1001712.596 1004102.072 1580100.412 961172.3392 2227170.117 1127723.837 1246003.307 1422151.466 655791.4429 858563.4225 728855.2126 575735.4296 0 0 0 5539603.65 3150008.914 5262485.45 4632113.6 2994312.998 832697.0616 5260082.783 4595084.781 5009887.698 3369796.347 3906749.641 5176031.359 2219322.566 2264651.316 1422428.966 908710.9532 2178169.141 2772668.235 1730545.006 1809070.967 1974898.157 1216626.212 1208760.119 1732115.207 1889516.715 1245953.251 600869.6774 747672.3308 938509.9748 553425.3898 2742991.191 1788284.462 829194.0806 1532236.544 798174.4439 1227118.388 851676.5372 1559894.04 1201608.706 750845.4272 1525176.09 1368496.388 950335.1031 0 0 2148662.698 0 2102604.597 1995179.185 7410133.814 6801468.405 2584568.036 3945952.982 1098059.67 2412109.517 1760273.278 2465243.339 2942870.042 613034.3764 817219.0297 1300408.446 3290299.603 3370097.046 565465.5092 1422754.832 2298265.875 931285.2318 1653734.72 1294292.696 1122315.803 2183767.683 2984875.876 3361176.082 1343138.64 1482541.75 2450940.592 1977423.079 1043512.994 0 0 1299807.695 384679.0923 991575.551 1232324.372 1351934.073 557033.2161 1687594.546 1110450.005 2347503.14 1231967.636 1695277.501 750446.9376 374725.387 5362209.958 3818127.463 2384166.258 2024646.677 4960035.175 8751542.343 1492717.459 1275569.44 1733949.341 2992063.814 1439361.393 2364792.561 1381721.832 1917192.514 2769205.571 2556275.076 2594023.674 1753517.066 1241740.672 903504.4437 766049.2773 2062568.93 2745297.017 1528253.377 3039914.367 1548637.006 1398118.559 1305814.112 1359503.522 1379281.472 3016930.136 2130247.415 1164584.839 1255620.225 2103555.6 2116515.607 0 1942174.974 2361444.048 2376437.934 2615755.015 1771535.677 1106579.592 887009.956 696436.5121 2123086.206 1845720.076 0 0 - - - - - 579.5329 28.5 4 579.9087_26.4 0 0 0 0 0 0 1129459.444 3032557.118 3108334.882 2440609.154 2263813.695 4076210.897 5407676.56 3712803.347 4285384.53 2773685.191 3739967.918 2142774.932 4894966.434 3228448.901 2498538.389 3784938.473 0 5924008.052 0 0 2500442.107 7196516.649 1159301.235 51381285.78 5455192.497 2939190.295 1117652.019 4203398.876 5056563.936 31748378.94 3736462.612 1447885.686 2108738.018 3423330.503 3950263.468 2275156.061 2821240.633 2055758.825 0 0 0 0 0 0 0 0 0 0 17185825.25 0 0 5555463.599 4804747.635 1646009.784 3243185.981 3021461.547 11652464.51 0 6638659.729 17659211.86 8794998.477 3564599.552 7914934.14 1521508.617 22507143.52 6570720.215 0 0 6586622.877 11610427.44 6541357.827 0 7238593.982 0 9183204.797 1929086.722 10839954.38 5746590.417 10711097.47 7574241.837 1802747.457 1083482.957 1776784.075 655880.395 3108533.664 7502770.291 0 0 0 0 0 0 0 0 0 0 5775675.166 9154472.586 0 0 9179020.965 22807224.05 22662782.02 0 0 1635513.275 3252773.188 10795859.23 10638084.14 3976961.433 9291942.664 15304780.72 3595118.609 3920721.948 0 0 0 2948421.463 8596615.736 2147702.424 0 3521109.274 10655797.59 2583310.709 4546879.013 4198829.74 13129243.89 17520065.3 0 0 3438854.601 3324217.846 7799154.986 6769687.389 0 0 0 0 0 0 0 0 0 0 4881619.623 1494048.508 1953002.2 1906186.378 3841954.974 1455152.53 34101465.68 49289495.84 5718209.056 1447609.549 5238992.397 1800836.603 0 1245929.799 4914551.133 4109531.243 5517666.592 0 0 5066938.301 2358786.776 6314800.616 3692910.99 2953022.171 2760307.667 5314423.882 3267123.779 9487296.513 5639900.858 4695372.309 3553667.33 5703455.211 2926513.106 2292683.759 1151987.574 0 0 0 0 0 0 - - - - - 579.9087 26.4 4 579.9287_26 0 0 0 0 243786.4468 0 4896456.97 2369012.382 3160649.597 2819811.993 2709271.816 3153266.337 4719318.822 3238761.965 3151125.149 2832612.084 2614934.111 2503071.329 3945538.886 2911015.823 2135608.191 2709770.283 0 3484934.234 136297.3396 0 2074326.117 6142831.884 1393264.357 0 3262993.81 3647367.924 0 2058314.734 2789407.777 0 3279905.112 2297393.808 1723370.869 2952754.126 2292860.239 2009613.242 2362942.906 5199364.024 0 0 0 0 0 0 0 0 0 0 5184372.016 2211178.185 0 1921395.332 2863479.509 2684137.808 2865133.745 2346349.05 3491047.812 1084183.6 2554031.109 4272093.297 3116499.743 2214235.212 2982643.443 1423730.81 5945135.476 3283483.756 0 0 2383135.381 4325229.537 3824418.659 3080001.249 1854760.534 2393401.564 3549314.938 2358097.98 5355804.819 3963928.583 3101900.014 1645439.68 2874786.207 1401547.516 2257006.014 1975724.275 1956661.421 3331141.72 0 0 0 0 0 0 0 0 0 0 2684698.632 3065654.729 2157635.474 1524103.324 3470871.599 5077572.327 5906124.556 2586103.157 2226780.879 2503885.833 2602358.844 2290802.476 3155431.041 2693956.256 2388232.048 2864196.632 3121516.179 3140710.118 0 0 2420016.274 3161804.744 2838796.387 2082444.406 2308239.925 3102370.696 3110137.315 2309658.686 1912687.13 3115156.573 3823428.114 4356387.746 2202349.773 8573447.471 2440380.522 2752258.467 2864890.007 3025554.118 0 0 0 0 0 0 0 0 992276.9188 1170670.541 2340829.398 1995850.215 1857709.045 1636774.494 2769580.19 1782300.413 0 0 3867441.32 2736069.878 2003420.827 2269407.616 1023375.326 2138190.854 2380071.832 3909020.278 3290693.436 0 1839403.543 3499656.504 2513753.725 5407916.156 2994017.368 2707013.951 2513597.209 4451315.012 3142006.117 6933254.657 3682607.8 3973056.734 3489620.471 5868104.282 2681456.623 2977409.953 1410162.775 0 0 0 0 0 0 - - - - - 579.9287 26 4 580.0863_75.6 0 0 0 0 0 0 0 0 0 0 0 0 173646.0778 0 0 0 0 0 0 0 0 0 0 0 523345.6478 0 0 0 278276.6074 0 0 0 80157.31228 0 0 0 287990.3367 160779.7514 0 244565.2571 671259.3555 92548.16393 0 1200211.442 0 13945.52591 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221858.4698 182773.305 0 2388483.972 0 0 164795.1019 434270.724 221323.1237 0 256373.9656 0 262191.8957 229954.7624 1180189.778 0 597232.9604 180225.1331 247435.9482 243392.4516 167805.6068 225249.2463 256480.0295 0 262550.3011 394667.4297 215195.2961 188446.0884 265675.6666 387938.6573 255066.7661 191397.278 194491.9804 0 0 0 0 0 0 80572.91784 508176.7292 0 34803.85714 321424.2116 0 1196169.767 0 0 263790.2699 342197.9568 167120.8034 269835.8192 0 161721.9519 303979.9795 248823.8335 258985.754 397536.5007 698580.6853 59029.87426 664240.8388 324647.5765 174121.0547 504513.1099 166994.0898 190134.262 173386.0845 170263.9638 204610.4545 187273.32 135954.807 286778.101 431234.0788 156995.2676 155348.3078 313752.4259 141181.2268 0 158993.893 100856.8938 76286.64615 248491.7839 0 3275564.112 0 1297258.008 0 0 0 0 0 862960.7772 259461.0365 0 105667.4552 0 0 0 418309.1614 72162.9023 332272.1519 0 0 0 213222.6777 0 0 0 138488.7597 22441.09748 0 530543.701 142936.9672 163232.0539 964992.8897 219521.2558 0 566050.2086 233826.1594 203567.5958 441856.9578 253913.2847 977059.8752 398684.6288 132193.1685 97727.58775 0 0 0 0 C06776 11-O-Demethylpradimicinone I M+2Na-H Unique NA 580.0863 75.6 4 580.1631_23.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 91167.2929 0 0 0 0 0 285759.8447 0 747734.4695 0 0 2183132.893 0 0 0 0 505826.9131 0 0 0 0 0 0 0 0 0 0 1721349.523 0 0 0 0 0 0 0 0 0 0 0 2137607.319 382027.1461 0 0 851900.4643 0 0 0 0 64786.46001 0 0 298415.1906 0 0 0 0 0 495851.5343 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2208165.211 428765.701 0 0 0 0 0 0 0 1154649.942 0 3287176.778 0 2381151.165 0 0 0 0 0 101917.5781 1015306.239 0 310725.894 0 0 0 173761.3454 0 0 0 0 0 749432.5483 0 0 0 0 0 0 0 0 0 0 0 229133.7674 0 482083.0849 0 0 308812.3957 342936.3995 0 316030.9544 211363.2011 512308.9457 0 0 0 0 0 283741.5889 0 0 0 0 0 597227.4558 0 0 322728.0754 263922.5734 367606.4374 0 562913.685 0 546061.1682 394996.1309 0 0 0 0 0 0 0 0 C16368 Pelargonidin 3-(6-p-coumaroyl)glucoside M+H Unique NA 580.1631 23.7 3 580.4057_28.1 0 0 0 0 0 0 1095314.006 1540701.584 1602658.235 1965192.929 2445213.508 2711762.497 3829210.005 2469563.577 2186971.979 3095495.009 1563973.415 1528853.418 2520575.52 1293155.301 1199106.171 1784031.124 0 3410161.711 0 0 2535710.781 4861485.82 1321913.489 17232082.79 3059590.58 1246152.129 1368194.723 1921871.791 3445169.943 10832345.4 1430467.74 2100167.112 778694.1326 3698250.298 1772897.115 2224061.225 965248.422 2208022.247 0 0 0 0 0 0 0 0 0 0 2589743.52 2569039.016 0 5653627.891 3585846.636 2334428.742 2352746.949 2925683.062 4808681.514 711948.6697 1910725.612 6537905.659 2390496.712 0 2922702.34 1565467.371 4324198.025 3515893.795 0 0 1576641.018 2229306.436 5017514.608 1372706.668 3507097.844 1618947.397 4914175.575 1752268.54 4638879.732 4489781.498 4761294.337 4786478.526 2889517.793 1133656.37 2707155.692 1242618.542 1410708.727 1021903.174 0 0 0 0 0 0 0 0 0 0 2017103.726 1725661.757 1048854.602 3458968.573 2997497.705 5238662.665 7463059.79 2984796.723 1382745.21 1261901.65 8654059.709 3521956.878 2854449.522 1576785.911 5371704.297 7561635.242 5825022.785 2284814.913 0 0 658895.9989 2453434.978 3161594.687 944619.5383 950472.4091 0 2528905.175 4230008.286 1629819.325 1141547.929 3011353.264 4840415.374 1352977.635 955010.7413 920213.7487 1334089.857 2242077.473 2351566.956 0 0 0 0 0 0 0 0 0 0 2561029.859 1044382.959 993182.9083 986487.7239 1659867.587 957722.2583 7561530.419 11443848.91 3114101.938 1237884.612 1812703.823 2006996.281 8832106.204 7902164.202 9295303.857 1575689.433 2664468.622 0 0 2784928.744 2041685.768 2256296.672 1265154.283 2458365.533 1519328.809 2944239.782 1656056.665 2849626.373 2058799.49 1879516.305 1726355.75 2777365.943 3449985.866 1147184.307 718794.458 0 0 2862268.26 0 0 0 - - - - - 580.4057 28.1 4 580.4163_25.7 0 0 0 0 0 0 9094078.483 17301112.74 20814705.41 14656349.57 18457684.92 24091392.18 35495327.3 24228358.86 23051546.43 19370956.77 18712512.08 15690692.25 30924484.63 20381994.02 17904235.63 19148822.08 0 26060725.03 0 0 15730624.97 38460621.15 10098556.08 7821114.033 32950833.42 13742074.02 0 18528368.74 19253520.22 7750757.801 19101149.71 13058521.52 13416205.1 22160124.09 20894742.65 15273331.4 15118665.28 16938985.95 0 0 0 0 0 0 0 0 0 0 31674759.45 14156203.8 0 15636220.81 22536109.12 14009180.94 18416362.12 16549682.66 21999872 9648332.94 16174457.45 29474999.23 20483198.45 14393395.31 23640151.38 9068425.247 42874264.86 23917502.89 0 0 16585083.46 24460029.33 24014271.56 15207817.26 20127549.93 13439573.99 14166636.19 11615516.36 33580407.9 19915630.47 26966742.35 21845796.1 15136574.62 13819455.57 19042704.94 15596856.44 16100089.87 19353537.09 0 0 0 0 0 0 0 0 0 0 19565488.14 25955936.31 13014782.97 9641834.501 16505950.8 38123055.19 35539264.65 10691109.93 16145750.38 13343543.9 15262971.2 21840612.04 22841103.86 16837898.28 19971311.69 31508920.99 15222665.72 22193372.52 0 0 18463094.61 19167754.22 16924127.79 19420305.11 17780758.41 18955537.8 24607634.95 19104265.93 14819914.41 16928093.95 34397233.88 13868054.12 15848551.71 12202257.26 19531985.94 18385499.88 22294457.16 14527007.9 0 0 0 0 0 0 0 0 0 0 20790154.99 25227167.56 20474805.57 14487761.43 15727066.2 14429764.75 11413865.96 10734196.89 19616899.91 11555022.56 14959837.13 13412996.66 0 20143226.84 20621236.91 24949593.75 31966465.69 0 0 19991847.31 17104621.02 34198708.82 16578112.31 19384555.88 21670891.95 22302111.64 19667884.52 43160722.53 15942343.01 25390207.78 23919950.24 15065216.24 15802991 14559174.38 10030099.97 7343336.199 0 0 0 0 0 C07553 Vecuronium M+Na Unique InChIKey=BGSZAXLLHYERSY-XQIGCQGXSA-N 580.4163 25.7 4 580.5377_30.7 6975662.835 2804451.374 0 436584.8545 0 0 3956097.243 2997498.626 2816168.441 1658541.872 777303.7749 0 1407357.432 877938.0118 0 0 857451.3835 2243226.256 741410.9366 728604.0539 1168056.787 0 1743324.297 0 0 0 2015194.418 742220.9915 0 0 741379.0525 0 0 0 0 0 2195407.332 0 898693.1083 0 1053780.593 0 0 0 0 0 588609.4744 1016222.365 0 0 5691559.011 2432072.803 1017478.485 0 0 4418593.247 3835081.045 755851.5915 3116953.759 2236465.944 1655864.479 0 0 0 0 0 892029.0215 0 877232.491 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 571451.057 0 0 0 0 0 204891.5737 0 0 2544012.048 0 0 847374.7146 1863065.967 0 0 0 0 0 0 0 0 0 1385360.064 0 0 0 0 0 0 0 544381.6196 1188963.122 1272082.866 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6682528.804 0 0 5839627.466 0 1652228.772 741133.4595 934051.8032 1419857.338 2216804.445 0 1321817.251 370739.6131 785527.7922 0 0 2877871.06 1609123.99 1842601.142 0 0 0 0 2826289.294 0 1299573.108 832698.909 931655.9919 0 0 3170577.404 2660463.196 0 0 626513.8584 0 0 897400.2071 2810382.66 2236361.413 2241027.04 0 0 0 0 6214589.456 0 0 0 - - - - - 580.5377 30.7 4 580.5588_57.8 0 7403415.188 6682341.827 4940691.508 737338.1706 497540.2352 1250488.24 1340147.339 0 554400.2895 1347211.932 1048219.96 1065462.139 0 1797385.028 1139371.383 1297157.778 1325769.689 1948743.98 0 593294.2746 841562.2693 1190977.92 875047.593 1134642.654 820028.9377 0 637582.6996 812824.1278 2044773.401 730343.0407 1229178.927 631607.1737 711208.805 769388.8792 0 1970712.069 729839.9968 1188159.935 938577.7969 870227.5399 677944.4444 775095.8409 861621.3768 663369.8074 841041.1253 4369868.404 4580547.154 6494622.444 6993516.299 4175245.656 4169213.786 1837914.4 1525736.061 1205339.558 2306621.157 2010045.302 1650637.284 1678590.887 0 2648041.885 1341925.181 1603833.811 1430359.742 1361550.091 1618135.13 1114051.1 1046683.208 294452.036 1024568.267 1399143.721 1190230.925 1296983.483 1050523.921 782341.1386 604170.8507 1731685.756 776804.4452 622266.0184 1058433.483 964021.8748 1027984.101 232752.1475 964297.3168 445759.8776 1967292.55 883755.0745 536085.3947 1307336.211 388704.2593 1264626.345 622698.8558 557312.5544 1039575.655 4230473.321 4914003.161 10008448.1 6400175.044 5238258.711 5377462.241 1615440.183 1560761.014 658221.3759 934323.4641 402680.9659 1382770.717 647579.0796 2244078.483 505502.8243 0 2137143.391 1176463.028 456559.5424 613579.0822 1315227.423 1515213.126 1390737.996 889076.1396 1245055.172 1169505.174 1326473.188 1468218.238 400346.7181 658379.8549 1881082.655 850045.0185 1161648.752 1352838.478 1254508.876 1203368.942 1074484.504 1161896.619 939034.507 442016.1638 2342961.201 669163.4551 689694.2963 538019.3253 948211.0674 825956.2059 1536187.396 866650.1858 4127999.125 5812070.683 8521306.396 5930141.251 4282036.207 5138870.837 1080636.628 1445152.699 812512.1867 1184797.557 1780493.475 1048474.203 828107.4388 431155.4293 563540.6997 1530763.065 1176146.833 1320009.198 247735.4663 1410376.534 1504299.733 1368998.883 961582.1659 486688.6603 501900.2205 1407397.128 1413206.583 1246741.716 1022574.452 493432.1454 1381010.681 0 890173.5474 1562286.863 308246.9425 999270.2319 3845516.299 428276.269 0 1848792.093 0 784067.4888 576600.2012 788864.9243 855548.2105 5082390.884 5895269.439 7068638.059 0 - - - - - 580.5588 57.8 4 580.6577_23.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1376779.562 0 0 0 0 0 796568.6384 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 403319.1441 0 0 0 0 0 0 823446.0074 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219720.8634 0 0 0 0 0 280469.7006 0 0 0 0 0 0 0 0 0 0 0 0 0 181124.1694 0 0 0 0 0 429542.656 0 0 0 0 0 0 0 246208.1211 0 0 0 0 0 0 0 0 0 0 0 0 0 441391.1238 0 0 0 238941.2903 0 687791.611 1671174.547 0 0 307473.4853 371333.6245 0 0 607191.9108 0 0 0 0 0 0 0 0 294141.6588 251702.5042 590504.4477 0 0 438867.4116 0 0 0 0 0 0 0 0 0 0 2954314.366 0 - - - - - 580.6577 23.9 4 580.6941_56.9 2693195.486 0 0 0 1296316.515 594456.4138 1286009.335 1439096.084 918306.4575 603274.3468 802891.1285 519411.4223 893118.1744 606411.7646 1220504.837 850534.6491 1295478.469 1640361.036 607277.0451 1177314.581 1217657.685 694798.9689 599264.4091 632494.9753 1109725.826 957285.2791 993733.4135 415339.1977 980752.8259 0 655697.0775 940046.7182 1150966.615 1459808.695 1269957.863 3278930.625 547020.4226 2013090.469 1444217.787 1824881.601 1577744.024 499141.1044 1025386.135 735787.0685 2119610.645 708259.0805 0 0 0 194199.6787 0 0 1651196.995 1670470.794 1196822.443 1082829.273 939368.2866 1061828.939 1287248.38 771331.8356 1101153.695 992555.1559 957988.3224 3176977.187 1291614.045 1090123.662 785603.5959 1403356.664 865370.6908 1368691.85 1144833.08 1120680.304 839153.964 1281623.344 1344628.361 999527.1774 1176034.456 952670.6053 923868.5891 1060307.394 1260156.514 1337465.394 1141722.439 907488.0674 1089993.912 821872.2193 1080406.84 1021589.584 932118.7086 1207933.067 973188.3926 892649.824 958646.4325 610183.8046 2934248.747 2032400.268 0 0 0 3941149.308 1194371.954 628267.8884 1145365.278 1209802.73 956396.8696 1238954.069 1179073.464 1312673.468 1305743.323 0 1411036.139 863580.7124 1343452.341 716564.4037 799253.2228 1227833.758 908341.0006 1228825.078 1024042.263 1200435.624 1657964.522 691303.9335 990811.5474 1180975.906 993057.1063 1121162.684 1279981.405 850264.8625 931415.8541 624393.5552 905751.9109 1067229.999 1222223.168 911071.8846 754565.4853 1043516.451 1218509.645 799593.4465 902721.7293 1373153.909 2008936.442 2042825.282 0 3610071.79 562127.4573 0 689972.8667 573755.8006 1318666.949 1261977.177 1199907.999 1119834.622 833862.2535 1115010.026 876116.0959 1185668.049 1931935.462 1261920.944 711735.1892 852576.0414 683012.8207 1490298.251 2217026.76 684503.8217 1054854.15 760165.1607 1023216.034 1159545.746 902633.4198 922289.5226 699104.5516 874838.6121 950806.7254 871529.5142 688276.9783 727877.8635 963817.9079 791669.6546 750835.2695 896617.9158 1056495.755 925658.7505 1610888.939 753617.3949 896285.5306 772851.4743 1094687.204 3564816.182 2525267.545 808203.0346 1501224.649 - - - - - 580.6941 56.9 4 580.7806_53.2 369374.2597 0 1582155.807 393984.4087 434313.8352 468743.7676 99074.57917 329507.283 921701.3856 324353.7943 371727.6372 2395498.509 221910.1495 647633.8935 1518421.51 1265929.988 0 455909.7015 267749.8498 436193.0596 431461.226 622701.0663 682209.282 466753.8629 765408.766 921932.7776 1729133.225 216841.0921 404143.9239 0 115855.8525 518975.5698 371000.3573 2115849.186 442650.9708 0 835376.1027 726873.9654 317988.8411 400372.4342 321079.53 574646.0882 505431.11 334932.9583 849802.661 790417.1634 0 1202345.829 0 0 821456.9022 1246861.281 738642.4442 764702.3415 570442.9997 0 268930.2732 422978.7867 445543.8075 0 0 451551.6507 604742.201 436026.5921 3702892.533 0 321889.3341 388312.3671 866288.2112 1412786.409 482683.6989 417571.7698 631923.921 508789.8136 250892.458 365754.0689 395611.3568 219770.9138 153093.475 0 314666.183 652759.1501 0 343048.7153 572058.9285 521765.1417 437557.859 394825.6608 298124.1312 481384.5695 481127.0124 587426.2177 430927.7613 855240.1491 1463785.642 771276.5582 0 0 1372136.741 1298428.099 398536.1052 464397.5741 449643.2589 464146.1704 1539062.155 480860.043 0 343906.3189 311550.1032 0 167438.1646 0 394471.2489 0 0 373616.9996 0 425566.1404 889299.2605 229592.5058 438398.9895 212128.3969 662580.8448 614517.3648 0 0 0 1022025.163 1047894.568 0 1038690.014 378668.9216 883341.0928 372688.2303 880804.5325 796452.1413 489403.7931 547012.6632 577863.438 944082.7375 761723.324 1158124.645 592467.3747 1234625.888 0 0 0 629088.8346 396827.2466 417802.2415 997456.0973 452336.983 359955.8615 450992.939 407598.5586 360778.2879 0 0 2354034.933 375037.1086 416614.7289 555559.0118 327901.4627 607189.217 0 535825.8647 452928.4272 574076.6696 469608.1688 483503.1752 480023.8745 2278961.529 396085.0513 414991.6102 693841.0993 485930.9169 804281.8447 484051.7292 455635.2436 789062.9099 628056.9287 567049.1666 520884.6173 738990.8525 489771.6043 377771.7863 490951.0243 320741.1275 463996.5017 2939515.138 632104.321 - - - - - 580.7806 53.2 4 580.8203_26.4 125455.8052 0 113046.0456 101222.07 1717426.296 1801821.239 122725.0909 122465.8982 131258.7867 122700.4398 111460.2535 113696.8059 0 106331.8285 0 0 0 88102.98586 645435.8618 0 0 1668129.95 0 0 1953220.99 0 103665.2357 0 0 197365.8958 0 149418.5208 82628.73312 285318.0063 0 0 96259.64809 588012.7774 104512.4923 132495.9011 0 97536.51775 1147043.017 509436.2046 1157202.26 2321558.775 115509.3025 108877.4458 0 0 0 0 1249182.31 88640.29268 211007.6651 0 142863.9091 203876.9444 0 0 0 929315.7245 143738.2207 0 0 0 90006.96533 598219.8652 0 73489.34206 176833.5247 76554.46802 0 2105789.805 65377.74435 729537.259 0 0 0 0 0 0 0 80419.74934 0 130057.9446 1243307.851 99732.42326 69137.00966 2194786.488 1302683.406 774684.1476 0 1448482.879 140175.0576 0 0 0 0 0 0 1253036.212 57113.83792 0 0 5671.965434 132729.2728 800691.0285 76394.89868 0 490545.8184 0 0 0 0 0 0 0 377218.4869 54031.55 0 0 25382.58856 376164.1605 134529.4002 0 0 0 0 0 0 0 15712.68892 769385.1883 1977411.254 0 1028618.359 46148.13139 614696.4601 1329254.459 2031111.295 1646145.301 1772813.194 0 0 0 0 0 451588.2745 0 0 0 0 0 0 1193853.681 0 0 0 1606353.24 781845.1012 1101147.672 0 0 0 0 0 0 1282192.613 2434935.959 0 5806.101936 0 0 0 1760376.422 0 0 99754.73136 0 0 0 0 0 987111.5131 2022750.288 1204544.125 9821.982766 0 0 0 - - - - - 580.8203 26.4 4 580.8263_68.2 0 0 0 115129.5622 0 0 0 474565.9954 0 0 1920485.023 660202.399 0 0 0 0 3008379.231 0 0 0 0 0 0 0 0 0 1066709.653 0 2516720.09 1245981.47 0 0 291478.0036 0 0 0 0 0 0 1266016.071 0 488544.3014 0 866135.8924 0 528241.6205 417629.0082 0 0 0 0 0 0 1495836.231 0 1042695.125 461203.5832 0 0 0 653631.8908 0 0 0 0 0 0 0 539567.2887 402855.4791 0 0 0 0 432318.8905 0 0 0 0 0 617365.2411 0 0 830668.9961 0 0 0 492922.5983 0 0 0 1242946.425 0 0 0 0 0 0 0 0 0 0 0 2164277.242 0 953730.1102 1198353.308 0 0 0 488015.9475 0 0 0 0 657434.9833 1383141.723 0 1502038.122 0 0 0 985925.9897 366161.3535 1015440.786 781840.4384 1737479.559 0 0 0 0 0 0 0 328522.9181 440609.8318 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 518736.0392 0 542737.6554 0 0 0 0 0 0 0 0 0 0 0 0 0 295333.4131 0 0 2072222.465 0 0 0 0 0 724123.8039 0 0 0 0 0 1725331.557 0 1228320.443 0 611790.8023 0 977528.6322 0 0 - - - - - 580.8263 68.2 4 580.8549_16.2 157429.7404 0 80259.83344 139949.7898 160829.2406 125558.6089 231198.3755 176280.4484 0 0 0 0 3042186.629 0 176529.0328 0 155755.4757 0 4720151.904 0 0 0 162354.818 0 143464.451 160899.7 193064.7989 0 0 0 0 174999.0942 116056.7989 0 154066.0833 0 0 0 2554352.498 0 214902.3352 199490.1049 190854.933 0 199987.5462 156121.4017 162386.4362 175047.0666 136742.4519 55818.51878 90885.68015 100098.3154 108887.3154 110282.3015 2240266.215 0 106917.8887 1600209.868 0 0 0 136071.3367 185627.8519 0 1874587.634 423202.6537 0 123570.6457 76652.85691 72850.27156 0 0 0 76795.58602 0 102512.0819 0 0 0 1776026.578 89800.67462 0 0 0 3266393.344 1306874.24 0 1185194.886 105128.1949 0 106616.7185 113361.9904 48536.10381 113966.2396 82070.68937 57178.26315 78821.98693 71203.57487 39807.87308 80751.58431 136651.745 115824.8499 0 121319.7399 0 110441.6244 0 108478.6491 108850.7593 116793.8086 197600.4514 2997466.28 0 1200717.931 0 0 112870.2073 0 0 115217.9783 157922.322 140938.6863 0 0 0 0 0 0 2082923.557 0 0 2195247.746 0 0 0 0 0 127659.2385 0 0 113305.2755 109231.7964 77929.43541 12783.83969 64556.02036 118506.2612 183185.3494 254409.7649 309829.7661 286526.0221 336274.169 291797.9731 0 449099.961 0 0 0 0 0 264673.1856 361806.6644 0 295710.9852 0 251787.9736 0 0 403441.4425 314369.1712 0 0 299774.9905 0 483620.2132 320834.4263 0 451460.0307 0 0 0 453237.6327 362787.2052 3973816.064 455498.4129 382169.2436 806482.6028 247695.1423 365567.7682 226588.1208 202107.0873 396687.0126 C11057;C14199;C14247;C14360;C14361;C14362;C14363;C14364;C18114 3434-Tetrachlorobiphenyl;PCB 77;2255-Tetrachlorobiphenyl;2255-TCB;PCB 52;2244-Tetrachlorobiphenyl;PCB 47;2245-Tetrachlorobiphenyl;PCB 48;2344-Tetrachlorobiphenyl;PCB 60;2345-Tetrachlorobiphenyl;PCB 61;2356-Tetrachlorobiphenyl;PCB 65;2446-Tetrachlorobiphenyl;PCB 75;3445-Tetrachlorobiphenyl;PCB 81 2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA 580.8549 16.2 4;4;4;4;4;4;4;4;4 580.8896_56.3 0 0 0 0 0 0 0 0 0 0 2843763.848 0 0 0 0 0 0 0 0 1303932.339 1237071.366 0 0 0 0 0 0 1855752.463 0 10177965.41 0 0 1191066.109 0 0 8161211.053 0 0 0 0 0 0 1284803.253 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 573892.4837 793612.5889 0 0 0 0 0 0 0 0 0 0 1160178.022 0 0 0 0 0 0 1134783.404 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1883795.02 0 2802650.957 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4520469.759 10951883.18 0 0 554409.3606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 797443.602 0 0 0 0 1240591.482 0 289806.1889 0 0 0 0 - - - - - 580.8896 56.3 4 580.9034_65.6 13281719.81 9018377.056 8079130.111 7120913.917 10623612.49 10279002.18 9690290.397 8293959.403 8606641.56 8458594.773 9653546.942 9142633.132 12427110.72 9752658.602 11622033.37 11211043.01 9677308.311 12129765.6 13256468.54 9526240.775 10869227.78 12117301.52 8996710.18 9814156.337 10109025.16 10994533.27 10274136.88 16571969.39 12272866.67 12254888.88 9144926.496 11515135.29 5831205.342 9814714.916 8750262.817 10283701.56 14462882.82 10815906.97 10021655.99 9409617.534 15803953.91 13020936.66 12346997.65 11595015.8 11346673.9 7913337.735 7167473.087 7741230.003 7152223.718 6939467.449 7003191.948 7317416.428 9555385.373 8834633.858 10600634.03 12468874.28 12067521.25 16795701.72 10278288.04 8434685.202 11447738.79 11086027.06 8476280.502 12448179.45 12379571.51 11844359.82 9090219.439 9494243.645 10518192.9 10289839.41 14855995.58 7510552.753 6763584.189 9172798.552 10693463.52 12560129.89 18728054.65 12979826.37 11431416.6 13158441.53 12067181.49 10298763.04 7349404.741 9812383.023 9307935.137 11896142.46 10206608.84 9037097.754 12243747.72 12031759.09 11992446.39 9683975.479 9166439.246 10714295.95 7290039.053 6696091.227 7225019.71 6367596.312 5855978.567 6688750.089 8030338.533 8285235.208 10942438.04 8965874.174 12213170.99 12096964.96 7884612.094 12787129.16 13975725.7 11532167.8 14155010.36 13476057.18 17147722.7 11128169.06 9405122.196 13633277.14 6059364.117 11468518.02 8550866.466 9638585.881 8507396.015 8352189.06 9230951.772 9555545.803 11467798.1 9588362.565 9275181.169 10813923.03 12613766.06 12435085.46 15808841.99 9659849.764 9399770.961 12633765.71 10850769.89 10472207.81 10576618.28 9962986.416 11772137.6 10240298.2 10294389.41 12317158.29 9880262.192 8647931.788 7679211.498 7354345.962 7847198.695 8134690.519 8043617.876 8296274.22 8875742.909 16241668.32 8869148.588 8978786.453 8563668.671 11374937.91 9946336.961 11507678.48 10234372.79 10487638.38 9424080.029 12783775.72 7482244.676 11500696.48 16467618.92 9047493.106 14650446.6 8969260.821 9157426.059 12546733.71 14946287.21 12064061.28 10289855.92 11652602.99 9736810.438 12809928.17 10278695.26 11545885.9 7619547.073 10188369.12 9683011.517 11909218.69 18362822.79 14856030.58 10568518.18 10074262.02 9748352.005 8304155.287 7863469.455 7963122.996 8821677.506 - - - - - 580.9034 65.6 4 580.907_24.4 23739.72365 24125.08251 22155.30908 28835.76233 67385.76677 57881.35565 205709.4564 475022.975 239368.3517 136127.8902 476810.4504 404332.4639 301543.3872 287529.2808 302326.9778 258274.3977 603014.6455 266896.1793 1035738.383 497996.6748 405224.6444 426598.2536 290270.6024 169006.3092 39825.54913 45679.64017 289900.4005 563993.5316 610714.7633 11782009.74 466502.9315 279179.0776 582908.7133 276550.4983 571684.9289 9475064.752 639828.4588 170588.8551 297034.9377 304960.7478 286125.5032 268356.4319 474078.0568 402197.0028 35643.69959 64163.16181 43175.01523 79654.54633 50979.98548 0 0 0 0 0 1264637.357 420863.8764 1049628.258 1815961.576 0 1756765.387 2242641.843 0 3726146.936 4458460.196 342011.6531 547554.4885 701665.9362 1296472.799 669783.8959 113499.9898 2468345.939 4237562.502 0 0 422711.8795 2088352.585 2863059.553 580340.2968 1781890.627 0 865392.0281 651256.0392 5023761.548 1038894.02 1131838.647 686285.9389 358153.1699 0 676012.1694 654655.2859 564306.6925 784280.3849 0 0 0 0 0 0 0 0 0 0 0 629264.7439 1472920.004 289551.7019 1202841.663 1472082.727 4806501.588 459241.0152 0 390187.9495 1821160.887 1609621.591 1949574.421 0 1740409.723 5043366.782 1472913.068 2128182.47 0 0 566530.8908 1089582.844 829189.6688 639424.0362 1329977.483 0 468810.7455 1417579.457 0 594719.8801 3965912.545 3925314.515 2128017.491 384699.5733 504858.7446 655256.5001 1807989.379 600445.5673 0 0 0 0 0 0 0 0 0 0 188262.6393 112852.0843 200378.8898 91192.25312 131161.4198 368259.4516 10515202.92 10796917.19 673247.6485 658675.3117 726356.4099 309566.7315 1408518.936 323527.532 922494.767 440537.0129 1512613.102 0 0 379384.5916 652788.5974 273055.6066 187516.1433 469195.1687 303752.317 342424.9063 206848.5217 643635.7372 459417.0653 307038.9479 413255.8681 925275.2989 838942.0434 328099.2928 149038.7636 0 0 0 0 0 0 - - - - - 580.907 24.4 4 580.9173_25.9 0 0 0 1933980.606 0 0 13485010.38 19932521.61 23741024.89 19444102.17 16861333.46 26457554.67 39576792.89 28403357.89 26479231.49 24375116.08 22325065.73 24371490.07 32572696.11 22967287.45 19125351.15 18599321.28 0 31682293.66 0 0 16586475.65 43421274.34 12782958.47 9089710.528 31537872.41 18064797 0 23217948.24 21364119.63 11904024.56 22962243.68 17169410.81 16821236.9 19743969.73 23546384.47 18128162.15 16286829.31 19827209.48 0 0 0 0 0 0 0 0 0 0 36153956.74 15352644.29 0 16818339.74 28003680.95 19010439.89 19935570.44 17308435.22 25845672.92 8396594.061 19384838.98 32679148.78 23242936.14 17567925.33 28622572.66 10882331.18 49230568.18 20064034.7 0 0 19727342.41 20535867.45 24422249.95 13950581.78 18563468 13907849.5 23334701.75 13660017.02 32757818.04 22125790.83 31555514.85 20046647.5 22210057.48 15012144.5 20164209.69 16181487.61 17605513.47 22267479.25 0 0 0 0 0 0 0 0 0 0 21926095.39 27780403.86 13207374.95 12445462.18 28998844.02 36253358.3 48821558.33 23816348.3 16872151.3 14824975.39 23172917.66 25570862.28 28256089.86 18953522.86 18611864.06 31032160.27 23376033.27 22461372.74 0 0 19287446.19 21533569.73 22106873.42 21719392.54 16881914.31 15073117.64 26915149.52 17564611.02 16711808.31 19801462.24 37274834.04 35329797.37 15771518.7 16451591.89 19237213.04 19469342.4 22435408.44 19032228.5 0 0 0 0 0 0 0 0 0 0 24053294.03 17505810.5 15056121.95 15910626.39 23180512.07 11982716.17 8560739.254 12034617.24 30877441.53 16175130.25 22028880.4 18491370.38 0 16987593.32 34632150.65 25640223.01 27539833.55 0 0 24982246.38 19189908.65 38617518.97 20889926.01 22743792.63 21893094.22 22759102.39 21079052.99 49419577.94 22148818.05 27691652.56 24768059.3 31331030.22 18712055.47 16491775.75 10755495.05 0 0 0 0 3503588.704 0 - - - - - 580.9173 25.9 4 580.9812_60.9 4505950.819 2826212.965 4354749.192 4251488.96 8199608.397 8489511.93 4325188.889 6254580.066 4693379.794 5910724.006 6216382.611 4741170.635 3992813.544 5082457.527 4236260.04 4877603.692 4613047.826 4017081.929 4634731.646 4595178.409 5968541.471 5703246.256 6544839.982 5358386.06 8423169.702 7604012.043 4488123.515 5143158.693 5379397.911 3774034.587 5229961.484 5456743.527 6327466.684 4271442.19 5584282.541 4713981.042 3099082.238 5109628.959 4869819.595 4891005.163 5385912.032 5989550.164 5943382.129 6315202.27 8229683.271 7066209.728 4337180.621 4603407.59 2186651.227 1153660.462 5040400.968 4592029.258 6549400.725 6383172.891 3921695.685 5427682.478 5464180.031 5601346.061 4836217.694 4602294.387 5638894.097 5046717.416 6070151.048 5817457.322 6392021.848 6013890.401 5133950.047 7388635.877 5400418.628 5932862.838 4890184.261 5173245.641 7576603.898 5445514.64 5298933.226 5287749.745 3692324.329 4910271.118 4287146.169 4621606.669 4388654.016 5388278.68 4568235.538 4645240.308 3232337.173 3432118.413 4768304.968 3669558.858 6561216.274 5112765.488 6061149.209 6264510.476 8814506.259 7548758.587 5092680.325 5278134.472 637205.3571 1482055.928 5518415.725 5824140.635 5399571.342 5704574.117 4432125.045 4240043.911 3550696.69 5691859.736 4667691.584 4223145.312 4606305.063 7910509.099 1127618.172 5880800.061 5877535.853 5365620.446 4506558.538 4943805.704 4346704.378 5474198.694 5515006.215 5325689.854 5384174.33 5076181.89 5499904.92 3986393.714 5152323.241 5615379.952 5865938.626 5226815.878 5763932.42 4866513.793 5874077.787 5330245.36 0 4593131.407 5042739.189 6057565.597 5013154.321 6335885.184 5836295.344 6583985.936 8235015.705 7631708.333 5644933.424 5623059.109 1187533.956 880384.9551 4833728.183 4941007.8 4551000.203 4169231.46 5455047.209 3405242.879 5278953.03 4509126.678 6587465.337 5819731.268 4918852.73 4907368.6 4834355.537 4884148.492 5828425.224 7143875.696 7291398.972 5212835.984 2839785.699 5622752.054 5290742.303 4234635.113 4072035.488 5700769.666 6273276.653 6127654.598 4758593.752 5519575.841 7389685.934 6675395.908 6921952.283 4712633.717 6875637.99 6917450.731 6582929.648 5826513.901 5448746.848 6530286.605 5854163.804 6436898.298 5881760.76 5159291.794 5285249.559 970467.8973 4213424.558 - - - - - 580.9812 60.9 4 581.4065_27.4 0 0 0 0 0 0 1584396.602 2706533.385 2539395.435 2164199.766 2568329.943 2669880.174 3311084.345 2746179.112 2296396.053 2145341.572 1939807.694 2593173.936 2942372.202 1986971.841 2096293.3 2343332.019 2297457.305 6129926.772 0 0 3923521.199 4058408.326 1792612.469 74995575.25 2577797.134 3725502.086 2891997.557 2370628.666 3749766.008 56709099.6 2401832.091 1689429.572 2354887.467 3916359.672 3926865.605 2150130.096 1938667.368 2328603.011 0 0 0 0 0 0 0 0 0 0 6648365.535 221977.7042 2128675.646 7448234.444 12722380.4 7001882.372 4258446.529 10789620.52 7719526.723 0 3157629.777 8167655.969 6330122.159 1744181.002 14669676.78 2098486.603 20941211.57 10598359.97 0 0 10334377.66 15288483.43 7829574.033 1881835.871 6766213.754 1706292.509 4128595.024 3997460.549 12717034.15 2906496.802 9493190.284 7686050.89 2966141.763 7962451.316 4659148.474 1266432.193 2424599.618 5335551.267 0 0 0 0 0 0 0 0 0 0 2299044.312 11115606.67 0 0 6838736.131 19907233.43 24730520.94 0 7382249.86 5074704.397 9918526.38 16981738.99 14789100.63 3979070.749 18700732.53 22595858.16 10461765.21 5961004.849 0 0 0 3441395.71 3822634.704 0 1976242.952 7843294.572 4650441.309 0 1998823.061 4014791.852 7148436.942 19001540.6 0 3704827.111 1294731.292 6441012.794 6686295.376 5681592.287 0 0 0 0 0 0 0 0 0 0 4932997.528 2445847.534 2320580.467 1811206.683 2027377.28 648434.0213 64384794.36 58950313.04 5627488.321 1558341.356 5668018.833 3383712.642 0 0 4586482.237 3326200.585 3828119.761 0 0 4175566.614 3075235.01 4166312.983 2520163.98 1956434.532 4015477.449 3582715.733 2580931.396 6469982.629 3204391.039 3056793.255 3036461.61 5102028.983 2492646.806 912545.0082 483460.9363 0 0 0 0 0 0 C02094;C05432;C05433;C05435;C08586;C15858;C16276;C16573;C16574;C20484 beta-Carotene;all-trans-beta-Carotene;Lycopene;all-trans-Lycopene;alpha-Carotene;gamma-Carotene;delta-Carotene;7979-tetracis-Lycopene;7979-Tetra-cis-lycopene;epsilon-Carotene;3-Hydroxyropivacaine;4-Hydroxyropivacaine;9-cis-beta-Carotene M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;2M+H;2M+H;M+2Na-H Multiple InChIKey=OENHQHLEOONYIE-JLTXGRSLSA-N;InChIKey=OAIJSZIZWZSQBC-GYZMGTAESA-N;InChIKey=ANVAOWXLWRTKGA-JLTXGRSLSA-N;NA;InChIKey=WGIYGODPCLMGQH-KVLQZIEZNA-N;InChIKey=OAIJSZIZWZSQBC-BYUNHUQQSA-N;NA;NA;NA;NA 581.4065 27.4 4;4;4;4;4;4;4;4;4;4 581.4186_26.5 0 0 0 0 0 0 1617822.776 3488091.334 6453374.806 3577279.688 5028736.749 7411928.81 9948923.039 7230102.227 7201710.278 4615992.789 4102499.771 5520350.201 10156079.47 5567538.564 5428100.958 5532290.176 0 6354385.294 0 0 4820045.828 12096342.88 2713071.648 0 9662375.367 3584194.82 0 4716951.924 6512807.938 0 6171558.518 4915325.197 4573537.429 7460490.971 6133572.25 4991359.258 5079907.667 5223968.179 0 0 0 0 0 0 0 0 0 0 9837563.409 4171021.689 0 3832053.046 6958661.192 5607453.243 4943218.909 5202951.982 6473787.169 0 4656164.502 8638833.807 5475854.558 4523441.444 8197433.992 3145470.212 13164637.31 5952505.653 0 0 4797076.579 7548783.315 4830249.486 5096627.685 5550305.033 3361746.239 6677471.385 6571055.493 9386584.306 7564321.898 6586044.917 6467184.016 5969159.098 3552159.637 5776830.255 5172463.466 4772971.842 5880996.989 0 0 0 0 0 0 0 0 0 0 6855731.638 7841020.179 4153457.649 3580161.058 8369241.305 10617413.25 13124016.55 4791594.84 3428926.313 3673973.355 6018197.141 6473081.487 5999463.728 5493965.385 4771290.341 6263895.279 7217493.724 6380695.569 0 0 6665501.605 7553585.901 6924418.83 5073003.667 3614730.222 5739636.862 5888725.373 5324133.692 5465768.97 6286289.006 7740605.004 9058971.594 3580507.304 4749790.294 5777413.099 5013204.506 6790419.204 5718393.43 0 0 0 0 0 0 0 0 0 0 6972579.067 4269519.755 3387825.047 4472128.249 4658068.593 3390009.778 0 0 6878686.771 4572433.405 5220344.578 4998144.417 2956992.691 5636154.621 8479682.118 5549579.767 7287322.189 0 0 6327768.819 5097953.919 10893666.55 4927000.308 6661644.77 5183257.518 7290027.035 5847378.003 13643176.23 6909724.928 7724620.034 6278133.268 7599111.402 5680252.489 4861881.135 3399226.567 0 0 0 0 0 0 - - - - - 581.4186 26.5 4 581.7411_24.6 0 0 0 0 0 0 0 379439.4897 338239.1985 236528.5864 0 649766.6275 0 0 0 0 0 0 326420.4094 0 0 0 0 558344.0297 0 0 0 528206.6735 0 5271121.094 332625.2226 0 0 0 116056.6765 3419382.93 240061.4667 0 0 210865.7504 0 0 0 0 0 2250763.014 0 0 0 0 0 0 0 0 1901983.057 0 0 0 0 0 0 0 0 776897.749 0 0 0 0 0 462095.0834 578277.2036 0 0 0 0 2085759.279 657975.744 0 0 330815.3773 0 0 648654.3494 0 0 270618.5376 0 0 158007.7057 0 0 3362763.779 0 0 0 0 0 0 0 0 0 0 768179.2104 945079.2574 0 0 0 1768621.512 1777505.423 0 1147321.752 2717183.549 226489.945 0 2403209.414 644073.7097 2612985.11 1737373.224 2771840.19 1419653.201 0 0 192984.0636 0 351200.5281 0 851837.3958 0 0 0 0 0 814565.8999 0 1138819.531 0 0 0 0 2325309.127 0 0 0 0 0 0 0 0 0 0 584950.17 112040.7011 470146.4219 0 485280.0104 0 6130191.52 5541517.565 0 0 610249.1977 0 0 0 0 332479.5532 736627.6328 0 0 583407.4288 0 0 0 243840.3367 0 0 0 857844.9727 0 388106.8621 395088.4193 515426.0803 361742.3659 122463.2179 0 0 0 0 0 0 0 - - - - - 581.7411 24.6 4 581.8833_14.2 0 0 97828.08684 95490.23495 81687.23553 90849.37084 96634.35385 128195.1048 78942.68785 255836.7869 166504.1708 187801.4934 119698.5171 197899.1089 481960.5423 263366.0496 270948.62 290566.4507 0 90176.53588 222827.3444 208217.1427 184321.9184 0 81670.66423 82037.62881 336927.6739 0 99301.13618 3756410.269 0 0 119547.8779 0 291699.0895 0 0 98526.07823 103285.1377 425464.5679 0 83769.43011 222377.4234 84352.22098 98705.56744 102877.3438 86924.16752 76055.58701 86557.8019 0 0 180281.9173 0 0 0 289158.4528 502900.3478 185773.1154 323332.5476 0 886450.4521 360712.7708 1330671.498 0 0 0 0 23983.15665 0 0 0 0 127953.8235 0 0 0 0 0 463822.7281 61560.24736 0 582756.4994 0 0 0 0 0 0 0 0 0 0 32833.40698 48976.54484 206181.7165 0 260799.5673 0 0 0 0 0 0 173342.8672 0 194736.5885 643812.193 1243856.966 959035.9611 0 63289.4847 0 912882.0978 0 0 1066023.002 0 0 1101978.26 0 0 0 278850.5065 124318.2777 811857.728 0 0 728415.1483 0 0 686406.581 0 0 0 0 110903.8031 0 0 0 0 0 0 0 260779.679 0 73280.39478 25309.54246 18109.77664 53111.78635 64857.30181 73101.44284 120900.7545 160613.2608 145678.8806 327547.4666 135881.1465 3059487.568 0 943097.3359 193913.7604 227002.1116 243753.0314 0 0 10060.49094 0 426779.1693 64513.13973 49751.07216 351166.96 0 0 0 213451.791 55867.86227 0 335765.6681 0 55382.73115 87672.51512 225891.9611 0 0 303510.4701 42953.21478 84536.30145 42075.13053 12321.24521 52532.3156 87185.83998 111149.0322 - - - - - 581.8833 14.2 4 581.9071_27.9 0 0 1771827.478 0 0 481963.2331 435071.646 658917.8676 775590.8194 586487.9498 704543.823 1075808.311 995335.2973 693628.3052 796337.5131 661359.5309 633572.0592 647624.3582 963068.6128 673314.9826 709577.6149 862854.0968 406211.3262 1102212.861 50407.39761 966031.1574 853534.9206 1256242.191 570327.5708 29671170.46 985062.6524 1010259.302 875892.8456 864107.7121 867653.5705 18729320.18 643432.4921 521966.5972 557737.8666 903965.313 686348.5069 727597.1271 520200.1986 749639.4932 0 0 0 0 1961863.572 8517950.816 5166589.536 0 0 0 2655488.323 867854.4038 537267.3008 2396722.317 2581084.193 1492150.655 1737550.207 1052521.518 3361117.269 0 1430835.639 3182638.601 2572517.847 845928.9892 1590524.142 937143.3416 11603898.15 3711347.889 0 3362337.398 2087587.182 3863567.916 3378594.583 2445348.638 2419976.171 2873025.917 2121292.963 2050561.531 3382945.04 2680007.436 3466207.624 517318.546 2175727.004 1729207.046 1781832.636 2155740.505 0 2563611.801 0 0 10629237.53 0 0 0 0 0 6857716.179 2286977.319 1203969.992 2623649.996 390378.9431 799309.0734 3474264.726 6038642.208 6527355.742 2446220.26 2797086.435 1405799.717 4121711.819 4090465.055 3942617.161 2434436.889 4205270.774 6227360.083 2271493.073 2246929.58 0 0 1619280.751 2842361.62 1804840.148 754886.0015 1495532.561 2007316.032 2717541.215 1873457.255 1340993.536 2558769.923 3726188.319 4721368.264 1608879.312 1256708.24 1136154.689 1728374.797 2226142.425 3269971.419 0 2136441.023 0 0 0 964360.5594 362972.8997 572888.5057 1030558.272 203553.4027 1133414.629 864668.565 856653.1229 817329.6526 1013777.819 555662.4169 29800719.8 19407180.39 1284274.981 781312.4587 1198230.306 997633.3601 0 1828163.848 2086613.143 1097488.551 1402652.848 1053583.606 306517.8791 1047575.072 826285.3452 1445983.932 885824.1989 1060874.396 1109037.632 1148531.357 1029300.933 1594365.326 1066442.963 905637.4734 1120193.159 997311.0313 985723.8782 753301.0819 580785.2401 643786.5081 210368.5069 1393213.769 460331.8069 1407172.295 1768277.748 - - - - - 581.9071 27.9 4 581.9194_25.9 0 1263840.962 0 0 0 0 0 542825.0993 935214.4191 0 0 0 639629.7191 1009642.689 0 1379917.828 539892.0693 1104586.368 0 1686206.449 0 1242773.512 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 838193.8599 0 0 0 0 368614.7047 0 0 0 0 1184712.744 1428595.824 0 0 0 0 682854.255 512607.577 0 840985.7781 1264871.235 686737.5993 0 491348.9835 0 0 1321462.035 0 0 0 950946.6194 0 0 0 0 0 0 0 0 586974.8093 1902540.836 490002.7535 0 936547.6648 0 0 0 0 0 342020.1449 0 824589.3001 0 0 0 0 0 0 2174038.604 0 0 0 0 0 695751.5079 538356.8496 1056604.891 283836.3647 946764.4289 1866090.276 1430043.35 0 0 0 0 0 0 0 0 0 0 0 0 0 706421.5127 0 0 1436351.186 0 0 815933.3535 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 734847.2967 878407.5477 442362.7617 830459.1616 0 0 0 0 0 0 0 0 0 0 1257289.231 0 0 0 0 1239681.123 0 0 0 0 0 0 0 0 0 1111179.59 1203758.846 0 0 0 0 0 0 0 0 0 0 - - - - - 581.9194 25.9 4 581.9485_69.7 0 0 0 0 196286.4465 131530.1667 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 129523.3474 359565.923 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289657.5604 152992.3311 0 0 52103.95437 71482.12353 158279.575 1398252.251 387973.8326 151728.8927 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 57601.96687 51213.68481 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 97100.85984 56789.76326 253821.9342 155423.194 102846.8308 262927.5758 147863.5441 173389.91 314373.5446 93870.90874 0 0 116439.1154 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 436899.4596 103579.9668 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 408890.9388 0 262948.7918 225143.0183 140931.0754 279785.6422 504271.101 195398.1441 37797.67796 40100.0672 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267402.5669 142572.9414 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 63033.1682 141531.265 63222.27511 117882.0323 155860.2521 - - - - - 581.9485 69.7 4 582.0723_25.3 0 0 0 0 0 0 293972.129 922266.993 1443760.291 582289.039 438874.7517 959260.3597 2747027.444 825411.2616 1253358.07 532422.8882 1033436.757 1333166.105 1824663.518 1114675.833 496330.4253 2068581.604 0 766877.5326 0 0 770184.469 3328708.763 510927.637 3179016.466 1316702.217 292306.6422 0 874794.362 1695854.015 2905280.304 417874.0757 333614.8645 1530456.158 1292566.159 1502924.916 550440.6371 460044.6765 303642.6871 0 0 0 0 0 0 0 0 0 0 1629771.036 1243740.146 0 545550.216 2615436.491 838259.01 627805.421 1160934.766 887901.5694 394907.3107 904833.7719 2170828.63 1086637.3 383633.1134 1481537.019 547805.9357 2175900.809 2125954.993 0 0 734467.2934 1072286.521 500742.3793 300209.7757 777976.4958 1063187.498 1110761.397 742954.0813 2436717.027 1735403.86 1646794.788 635250.3965 1019118.877 572545.3493 1340828.524 491235.5659 1851986.058 648577.4087 0 0 0 0 0 0 0 0 0 0 1006343.594 1471750.195 419584.9196 378776.2015 2784542.32 1811506.191 2921548.295 923725.9786 516572.9722 1919964.57 590501.3105 1817229.037 600510.3704 484592.1736 832510.9867 1307877.696 1325962.093 464713.9589 0 0 1026917.861 969734.557 1019513.942 714632.5389 1375642.629 520405.0466 769541.9896 995251.2961 1285352.337 1321141.524 2589413.182 2243810.225 2482406.279 1104855.445 1247940.187 616779.1588 0 916383.0116 0 0 0 0 0 0 0 0 0 0 1392750.038 416183.5921 347712.3698 987002.156 866297.4148 379410.1219 4769401.752 4824559.373 1264814.373 569463.962 767699.8311 521706.5516 0 0 0 1387906.927 912182.1939 0 0 1261594.63 526375.3508 2148420.083 1039229.357 980386.3487 0 1636470.085 430415.7047 2577038.993 1353323.411 1803659.502 944387.087 1633843.922 1108966.135 1100506.126 636026.2261 0 0 0 0 0 0 C11471;C12210 Dynemicin A;UDP-3-ketoglucose;UDP-3-keto-D-glucose M+2Na-H;M+NH4 Multiple NA;NA 582.0723 25.3 4;4 582.1653_262.2 0 0 0 0 202365.8426 239388.1603 0 0 0 87191.77527 46878.63493 220866.5885 80083.46965 112212.8693 0 0 0 0 0 0 0 98146.33378 0 0 462302.5032 298275.5815 0 0 0 0 0 49974.61678 61317.46123 79876.71302 100403.91 173188.0386 46063.63166 0 0 0 0 60907.91994 63455.23455 0 498210.5252 426962.3643 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189709.5021 0 143034.0252 0 0 126499.8672 127961.8316 101831.3269 0 0 113096.2256 113291.5632 1200748.793 0 161467.8676 0 0 117782.1565 111723.3648 121768.8092 142218.4137 0 127525.9013 319513.4317 242650.1025 0 0 0 0 0 0 0 0 44495.53583 0 0 0 0 0 0 663127.2841 238993.791 0 371710.3456 0 0 0 135138.8106 102186.0945 0 49677.29531 0 0 0 0 456160.8228 136188.5015 0 61353.87529 293366.2653 372242.3911 206006.9694 0 278342.0428 0 127001.2428 0 0 0 75817.25206 15366.04416 574616.7388 550789.1336 0 0 0 0 0 0 0 0 0 0 0 0 0 72345.45979 0 0 0 138228.7214 375166.9366 515118.9701 526531.5642 409047.6123 0 332682.0508 0 0 0 217958.0161 156725.215 0 0 242093.8283 86233.22832 911006.1999 201170.9883 0 155311.5989 189378.0642 0 10410.89922 0 0 412273.6862 501863.9631 461003.7261 0 0 0 0 - - - - - 582.1653 262.2 4 582.2973_43.7 8216063.56 11076047.31 12616636.49 10670566.32 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4612009.57 0 0 0 0 0 0 0 19889404.07 20780666.21 20205909.37 9961322.098 17967966.84 20752808.62 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13815228.88 19826433.59 12964604.37 8351272.985 13979220.01 18209702.14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17482287.24 16174566.71 14209948.66 14585044.38 21977625.28 20176110.84 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16802822.61 15254274.49 15167974.99 10168594.72 C02856 N3-Acetylapramycin M+H Unique NA 582.2973 43.7 3 582.3934_29.6 0 0 0 0 0 0 0 726548.1794 0 0 0 1242772.605 0 0 0 0 0 1887765.098 0 0 0 0 0 1372386.682 0 0 0 1526319.311 0 0 0 966071.2631 684308.8524 0 1203071.568 8242543.591 775462.9067 0 0 804052.3856 559795.6738 487123.5514 600100.8528 628448.2017 0 0 0 0 0 0 0 0 0 0 0 0 0 633093.9476 0 4100923.005 1271233.778 624756.1209 1547550.965 0 0 722865.9086 3749441.135 387326.0015 0 0 1703031.97 998676.9378 0 0 1332126.048 0 0 0 0 0 930851.7335 1832788.226 0 0 647773.6393 2596650.485 0 1919777.236 867870.8715 1021132.058 0 1282895.266 0 0 0 0 1789292.803 0 0 0 0 0 1596486.631 1844317.434 613913.9181 1044153.108 0 1843325.309 0 0 1053422.321 783565.2126 1203473.401 0 1663618.755 0 745738.693 1268831.128 0 0 0 0 0 1344895.637 986291.7404 866161.9249 0 0 0 0 0 0 1424309.382 1177866.386 1103753.526 0 0 855822.8581 7576627.585 1013080.656 0 0 0 0 0 0 0 0 0 0 1251336.505 848929.0437 1078438.459 577298.8603 619677.6979 770057.6215 4745328.173 6138081.67 1173948.84 0 827872.2755 971023.4176 0 4596553.101 0 547554.3673 953206.1303 0 0 0 0 1218468.662 0 0 3151196.11 0 911787.3963 1394678.505 0 691266.7396 1013247.981 924234.8532 0 0 0 0 0 0 0 0 0 C04103;C12066 13-beta-D-Glucosyloxydocosanoate;Valnemulin M+ACN+Na;M+NH4 Multiple NA;NA 582.3934 29.6 4;4 582.4119_26.2 0 0 0 0 0 0 0 1871015.502 7378825.602 4603210.38 2753265.165 3900950.05 4960296.621 3528477.163 5281924.707 4940432.658 764426.9264 4179334.206 5918380 3119106.04 5523332.798 1397032.256 0 7194385.839 0 0 4195799.145 7512586.599 0 46636664.17 10768386.9 5281168.582 0 2352181.7 1982723.878 76281951.79 0 6783657.654 1463131.63 2967885.303 4118191.389 0 2348102.022 2512144.336 0 0 0 0 0 0 0 0 0 0 10821337.88 2161804.134 0 7697695.001 9571918.404 6432610.208 6244943.844 8030699.449 9290811.319 4544292.205 6114666.688 7694220.409 12148186.52 1406902.71 11469405.18 0 13954905.67 8127456.033 0 0 6612165.701 7463857.723 9711687.023 5839862.535 5444165.416 0 2666568.046 1391086.512 6967952.103 5759385.253 10638126.39 5431208.954 6775879.704 902880.1144 5982251.052 1124681.035 3798427.861 8087876.728 0 0 0 0 0 0 0 0 0 0 4719300.689 5592579.465 0 3799452.234 5101946.417 13658024.81 21541100.78 9629906.274 2376798.026 2442685.376 10178133.6 13130453.96 6208792.616 6663874.334 7271717.041 10783531.61 8532473.894 5666720.807 0 0 8478047.253 2620825.768 5136453.59 2219586.088 9379527.625 6876039.681 8990541.93 2849978.192 3262721.565 5855320.737 6393905.251 9699775.642 5831910.067 0 7963724.52 1195662.772 0 5824389.954 0 0 0 0 0 0 0 0 0 0 1773806.353 1345855.12 621477.9571 900645.3071 1448102.41 664552.4936 11136776.37 11325180.81 2522437.278 878701.3226 2098153.396 1043100.584 42729679.41 70356783.09 85965947.24 1537631.018 2175104.619 0 0 1659787.869 1259673.375 2067942.714 1715190.203 1385802.741 1527957.402 2124088.926 1660967.767 2591139.487 1390979.911 1295466.09 1434989.137 1665609.722 1567803.302 915570.8678 603325.4439 56747.70686 0 0 0 0 0 - - - - - 582.4119 26.2 4 582.434_25.7 0 0 0 0 458938.911 404619.6654 441049.9631 742334.1603 407510.9489 1109080.644 558002.9466 403262.7579 0 0 483146.3047 625737.7979 548847.6368 521397.391 888380.0783 664379.1884 468260.7423 618112.022 991375.8931 0 485930.1176 587221.4563 495707.725 348135.4309 887301.0573 0 0 636988.204 764135.2038 836729.8069 678212.5713 0 491976.4663 0 722763.5777 476520.6047 1655656.158 818502.0269 770970.7923 519444.2905 476133.1424 530422.7047 0 0 0 0 0 0 0 93386.26867 0 1401380.469 1235905.715 963790.3197 131757.0453 1301103.018 971742.4103 1010770.823 917447.1385 704045.4419 653956.8899 0 1255744.946 1589657.368 0 1040837.073 704980.1326 768390.0455 1022390.21 0 817698.832 1002416.613 444490.7329 1200138.806 545117.9276 204012.1324 1127788.513 1089493.363 0 401731.3891 0 751696.309 641025.4117 897196.242 735471.0191 389219.8976 900119.7507 367011.5107 0 320179.8135 0 0 0 0 0 0 155097.9423 393102.2525 828713.0401 1086505.694 1143462.01 1406149.317 0 561087.7453 0 708154.0131 0 473947.3647 365046.0568 0 338684.0999 1053436.507 304539.3114 0 485869.5395 0 406461.1552 405976.6901 584815.4232 668057.3042 0 1008545.149 0 0 538640.9553 988420.4023 616638.4461 1187438.884 837079.5078 0 1016807.168 892562.7058 626879.7159 910547.0834 0 724488.0426 342222.5841 228408.0112 0 0 730624.9708 0 0 0 263464.5171 288278.6531 938735.4613 729966.8735 593498.3995 598390.6559 719710.9322 813814.6645 0 0 1038002.163 412521.5646 510644.4723 0 447368.1826 0 0 0 0 383137.9956 267273.7027 0 1011881.938 0 912340.7705 0 0 0 0 0 649088.9711 1029309.332 0 413077.563 0 524736.9797 1140874.242 261315.1569 476955.1171 0 0 0 752679.565 C08583 Canthaxanthin M+NH4 Unique InChIKey=FDSDTBUPSURDBL-DKLMTRRASA-N 582.434 25.7 4 582.5556_57.9 0 1475464.202 2224386.188 0 293635.5765 0 460068.2198 366501.6909 572145.655 1152326.715 391091.8394 211910.9116 339868.4121 1065481.247 517740.6279 275121.4809 471563.77 443286.353 449316.106 265334.0748 211906.9525 617399.816 443488.7085 332604.2907 0 1013166.64 669492.492 420768.3685 325330.9314 0 537929.9848 523158.4756 513193.0187 374981.2648 432449.3379 3439288.055 0 300188.9243 267447.1498 414298.0524 256649.0661 178037.2662 1089076.115 796622.3146 770347.7768 293961.8747 2711481.753 1233628.743 2017265.909 3515058.299 2203646.489 2339303.239 338290.7809 402735.3268 337355.442 531445.2791 486473.2437 397482.5762 347103.7403 0 437057.8469 430071.4076 433287.8894 369536.0663 348609.1139 987391.8589 247469.579 428472.199 161516.2538 339576.8718 272380.5028 284853.0256 264057.2917 266676.6419 296857.3772 491915.6714 640474.9794 255007.9886 442526.8695 321729.1613 383988.9082 591834.8501 911420.6667 528480.1947 1379712.314 1969162.96 560916.4816 612049.5098 279653.9667 590862.8805 681565.6596 197301.9971 167242.6953 241264.6795 1672792.515 2190679.953 2885763.925 3079412.408 2485323.798 1861066.967 225130.546 267688.5537 847510.4 142401.6554 183747.7605 322893.594 318333.1525 393552.6865 1179323.185 0 1144800.609 397325.4636 419076.487 145239.5638 229599.769 346304.4077 332887.0857 334771.3024 540061.6374 273832.5289 269600.7634 262661.4017 326726.2183 285368.5299 486841.6851 824748.7338 425666.9018 200072.008 1347234.213 353919.4618 272488.3835 158203.2065 538061.105 837571.929 1287848.566 434576.3897 828086.6546 505335.388 798673.2786 513282.0142 197537.1959 158876.4858 1952768.571 2393943.148 3032492.805 1998974.98 3100319.202 2213162.088 276607.0173 286669.2364 342520.3513 644468.5946 359378.566 238379.37 426497.7741 267255.1453 466564.7739 0 319986.2243 362469.4332 962676.9198 1311981.97 0 220078.8422 756846.5121 235944.9733 202868.8856 304315.696 318564.844 873656.7201 368292.2192 698216.8081 301672.9994 431659.9718 951899.5496 478899.4168 261779.2968 294318.3347 860510.154 381457.3161 784041.1329 290697.2811 473095.1616 368046.1715 315694.9737 255252.3407 309352.6392 2479592.297 1550310.579 2695124.946 0 - - - - - 582.5556 57.9 4 582.6453_56.4 0 3033844.287 1271354.338 1208106.726 0 0 0 3051728.387 0 3161508.064 0 0 0 0 4819596.388 1368954.819 2192470.868 1442625.58 1664393.495 1070211.011 0 0 472181.0409 1010863.457 0 0 5475888.763 0 0 0 0 0 0 1377615.822 1110682.26 0 0 2830006.389 1361666.778 1699592.057 233438.6038 2871157.852 1233764.766 0 0 0 1660678.88 1782617.898 2358648.545 3870724.281 2662652.695 3330496.296 1239521.372 333392.6245 673786.3194 309034.971 912578.191 615741.1276 848305.1875 1647705.918 948199.8265 709826.0503 4482213.634 5345658.831 1705863.407 1799784.061 2361045.817 2075552.55 3307588.288 1368552.295 4302811.727 1366763.905 941957.6297 751657.8643 645629.6125 722411.1396 835819.8657 1294914.604 2558990.093 380217.9175 2743859.258 1419534.876 1681137.773 2816713.658 1747118.425 1546051.195 871251.2469 919600.4304 1750967.594 1528679.354 2073364.161 2453206.387 1968217.576 2671021.563 3334176.093 2742489.427 3782925.638 4160691.347 3308320.603 3260453.741 1619955.069 568058.273 2232717.923 2949116.462 1044793.509 1024550.35 2881970.298 1013179.554 2785966.049 0 2130371.597 934744.1881 741724.2731 314920.1833 403161.6611 1207624.964 1931970.407 3608239.09 2515797.509 946541.2798 1300826.657 1124523.47 2662304.498 1898575.348 1418678.455 1231705.657 4478353.249 2066317.277 1444464.331 694166.5519 2112800.096 845290.5818 1013192.644 1175676.344 61707.69913 1691115.046 146577.6443 1564691.517 0 1071447.248 1440164.285 477928.5712 3698651.316 3280724.389 4425370.838 2607876.983 2380536.247 2821014.166 801071.1703 796157.5001 3049532.525 1083126.047 886253.8934 1160237.656 1702092.837 916081.0358 3420142.232 2282964.249 1292800.855 1863136.504 940632.4816 498059.2751 0 0 0 5964439.546 2418450.771 864692.7532 1035452.441 2674946.588 2546262.334 2343687.708 1614854.059 2608699.596 2932684.14 2028071.874 1285774.354 2249197.559 1987843.093 1521958.421 1849542.813 3424899.609 1760661.68 655385.3941 527103.0371 820847.3771 817074.648 2783526.419 2884714.534 3424961.488 611228.8667 - - - - - 582.6453 56.4 4 582.7492_25.7 0 2031459.071 770826.4489 1113035.676 0 0 193530.3674 822480.1898 908851.4941 359061.393 454811.6316 1155073.777 1267279.441 589963.6145 651286.151 653410.3316 759690.1391 415082.4351 1453454.636 830748.1363 679088.7473 387259.2813 0 620904.7589 0 0 385745.0721 1184553.575 98037.68528 7068000.269 214399.2011 564646.1304 0 1028117.496 397434.3796 6563713.389 683786.4375 178079.0312 357099.9105 620794.0419 566508.9366 877511.5336 713969.8899 241341.9052 0 0 836807.91 1018443.12 1496439.852 0 0 0 0 0 1902706.391 1462433.572 0 725550.4105 1607263.325 2165699.949 769616.8326 566128.8349 1196942.234 0 1089512.091 1215912.21 1246222.433 960545.3501 422622.6596 4017050.365 1562960.504 0 0 0 0 1304769.406 1389259.706 1740719.059 585536.9726 794871.3113 1247108.282 908041.718 2966483.276 601760.2117 2448548.465 945303.2121 1672723.467 1059775.981 699362.024 224149.7081 556830.0224 1409579.671 0 0 0 0 0 0 0 0 0 0 645969.8752 877863.4003 0 955476.7434 2085723.734 2743763.82 1635825.324 1487738.18 1383483.704 938162.4959 2137624.428 1593397.394 1578446.404 947323.764 1350343.186 2310355.006 1869048.074 744262.5756 0 0 862341.7614 349382.4031 2055799.442 1148524.982 452392.6073 1392064.026 908482.7677 1040852.622 517510.8938 1152380.077 3901411.376 2526345.029 967950.7761 768009.7048 617476.9243 664426.7068 0 1004566.243 0 0 0 0 0 0 585584.3862 0 269675.3982 0 872595.7819 658065.3069 617052.9162 637571.8792 635276.2371 614119.1033 5309476.385 5475428.432 759315.405 592868.903 1174718.15 728961.1415 0 0 0 700162.8412 970436.6045 262688.7578 0 646266.7449 502586.943 1100666.282 695390.6998 1155557.832 652200.6357 822509.2949 702126.1027 969703.89 1050530.835 1206756.475 790129.3035 907673.0156 822688.886 593651.6329 628101.2477 0 0 486128.5103 783825.4678 0 0 - - - - - 582.7492 25.7 4 582.8239_57.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289901.2307 0 0 0 0 0 0 0 0 0 0 0 0 22849674.55 0 0 0 0 0 6374861.76 0 0 0 0 0 0 160201.5454 0 0 0 0 0 0 0 0 0 1228464.198 1983530.297 0 2734268.504 0 0 0 0 0 754781.8399 0 0 0 0 0 0 0 0 0 0 0 3598831.194 0 2602077.292 0 0 0 0 0 2166504.22 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1124428.642 0 0 1894921.787 0 0 0 0 3050885.562 1632840.762 0 2640658.772 2001645.902 0 2155720.088 0 0 0 0 0 0 0 3766562.617 3087471.927 0 0 1506040.133 2631503.694 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16423581.36 13598875.97 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 582.8239 57.7 4 582.8612_52.1 6161661.865 35782432.78 21042892.45 21326189.27 5422726.991 5074821.576 5473273.691 4654632.735 4997138.091 5254554.836 4945042.074 4939701.613 3813469.76 4162772.576 3804634.745 5135672.677 4285871.244 5025370.313 5307894 4346568.325 4271529.127 5774094.24 4945378.394 5235964.19 6228299.828 4537789.067 5273615.722 4838658.93 4402300.296 90241291.59 4716744.512 4456345.524 3013891.56 4196045.164 4891395.803 69511967.56 5364989.25 5986352.657 4727736.746 4990492.782 5545714.877 6339587.548 5793602.931 5242426.965 5321852.585 5349797.802 18533563.1 19089628.69 27343742.43 72532325.11 40672890.39 45529418.27 5140004.431 6631203.488 4672147.257 5440557.962 10244944.68 4435993.463 13405898.31 6383543.435 7029257.239 6492357.866 5450898.378 3992550.45 4170177.473 4696578.455 6959987.37 5550830.954 5510681.982 6864387.5 5815884.944 1909806.486 5885562.917 6134987.415 7197591.594 4349992.919 1962704.998 2101110.38 2451810.632 4110597.533 8191598.848 4436996.296 4527542.503 4691371.463 5214894.041 1893116.08 6006598.367 4249336.29 5432226.311 6486546.076 5216518.709 4335723.253 2843614.289 6111348.417 33820968.07 32452551.49 56941340.98 66990817.09 36237048.03 36140833.81 4032082.873 5350548.092 7222207.323 5522147.763 6578736.402 6291379.833 4665332.099 9614787.624 8916132.453 5981259.131 3574864.427 4284703.002 6699945.342 4362701.326 8871478.388 6711774.453 4136041.155 3403205.533 5850834.843 7421045.107 3014031.545 7369530.026 7800385.001 5228776.092 5702259.62 1715075.851 7784888.49 6648260.547 3087720.74 5686013.1 4821886.502 6758166.754 5105686.162 0 4927249.34 7612915.804 2541037.711 8182975.083 8032273.139 4045260.409 6613817.571 4199544.454 34889022.63 37830402.96 59283870.98 23105649.37 15947406.6 15763549.8 6239609.11 5965617.234 5409882.095 6161021.079 6858102.338 6328398.019 6968656.605 6210476.539 54310838.77 103378674.7 5966330.921 6028339.925 6394870.297 6364585.208 5714376.395 5798737.688 5864186.026 4373895.495 6702464.787 4743015.91 5791677.604 5540904.748 6616458.267 5871858.287 5352283.789 5794763.219 5778592.83 4318919.245 6998750.389 4609202.801 4502070.169 5542867.256 6231397.03 5120450.435 6295878.43 5857404.442 5990562.948 5696214.867 5105470.825 14738213.06 15058726.78 22917924.82 6811737.958 - - - - - 582.8612 52.1 4 582.8942_28 0 0 0 0 0 0 0 0 0 0 0 1214054.116 504867.6447 0 0 0 0 0 0 0 0 0 0 659453.6609 0 0 0 1052855.538 0 4254443.17 1219744.803 0 0 1014316.326 0 5170436.734 0 0 749566.5995 0 1004536.544 0 0 578703.9229 0 0 0 0 0 0 0 0 0 0 705872.0042 0 0 700028.8404 0 475049.9627 832236.7112 1070707.691 715943.0169 0 609467.8863 1804085.845 0 874260.954 0 0 1972083.694 0 0 0 932504.8279 1542278.145 0 0 1652676.569 4691137.043 0 3798597.359 859825.5363 0 0 0 0 0 1597314.448 888029.7623 0 0 0 0 0 0 0 0 0 0 0 0 746856.6088 905815.5124 0 2303656.553 1058987.908 1625491.68 2667186.466 0 0 602065.6732 0 737887.3993 399553.4656 1665007.069 886659.1544 3221171.938 1770749.762 1211000.376 0 0 0 0 0 0 0 3033956.483 1137599.781 967368.9109 2740385.243 1202222.605 2024415.103 1153574.353 404374.8431 360400.1915 812239.6912 952989.6584 0 0 0 0 0 0 0 0 0 0 0 0 841926.4294 1722602.995 0 0 713296.6405 0 5661224.123 3085887.516 1617064.27 692423.1247 699955.6877 0 0 0 1382219.425 841075.2978 1452362.46 0 0 949583.2278 587427.0323 1297922.848 0 600223.7534 1234645 923814.8254 1270611.149 1247097.398 958310.7656 1276360.526 927658.5116 1073387.538 874326.6858 660050.5357 444930.1307 0 0 0 0 0 0 - - - - - 582.8942 28 4 582.9795_60.5 1176608.395 483721.0388 1066686.445 1011443.581 1907797.835 1579284.106 697096.5893 562600.7728 577446.5546 984472.6095 536259.1135 800638.7311 557434.2743 618404.6266 858846.1966 485697.5173 541209.9539 698168.3728 656143.3975 693001.1772 1120806.632 912495.3287 1581236.415 526057.417 1466641.216 1526591.956 1176940.713 1385986.137 824046.9291 516756.8134 510609.1636 570515.5175 576798.8832 589083.7253 764977.5284 480802.3344 531135.6072 661466.0622 556965.0785 564092.2529 901616.912 552304.2611 785934.0101 508282.8217 892697.7769 1781044.214 736417.9373 1433632.398 445796.5882 0 630092.5792 830491.1131 1164768.647 1299059.111 874147.7277 709072.2344 1579250.028 1201493.841 642672.2857 858724.0417 885261.8043 704209.4716 770884.2967 1316010.77 1600835.481 1029043.157 682179.6827 849701.8598 762848.2695 983735.0172 540350.2357 813519.0509 1108256.883 669212.8821 548088.7163 647316.2808 472001.2147 752792.8923 446296.5827 435256.1843 549094.1406 856145.3039 896081.7348 565556.6896 701558.1891 415280.3176 510139.897 421172.3085 771688.5229 1260064.628 644719.9736 628384.9446 1573920.542 1443299.537 667708.7129 1101545.363 0 352588.0086 802417.9741 1109355.475 1220468.211 1078845.089 918268.3346 711954.9115 422562.754 556428.6342 598852.552 611049.8038 317085.4137 0 0 1194988.133 587279.2144 846592.1682 1110059.619 755287.3594 556976.8001 957537.273 893490.6079 685253.0015 783175.2441 1073799.094 826526.0688 490070.977 765207.2351 580828.5163 961655.9128 559222.8012 792968.7233 813559.2333 571211.6334 662530.785 514220.7556 553721.4207 642817.8783 737717.8128 675321.0241 1141411.751 1923531.106 793826.6052 1218908.426 1522931.638 969966.6997 726746.4268 0 435903.7604 882767.746 833647.3204 593648.247 601113.8487 551960.6318 516814.5586 744635.2607 633396.911 841883.5183 913382.3856 596664.7213 0 811257.7296 872794.2636 823153.7676 1241534.386 0 929535.7216 0 685391.1685 586356.4394 642754.2444 627957.8135 610239.6752 1067466.54 1061679.199 832427.8109 837991.8435 735678.9653 1013910.432 1277197.25 799125.922 698944.9721 889733.9357 684390.3772 711713.7512 676226.6482 862441.7134 623567.7105 754892.0602 726149.1496 966803.7217 1141892.033 229935.6911 965694.7189 C02740 Photinus luciferin;(S)-45-Dihydro-2-(6-hydroxy-13-benzothiazol-2-yl)thiazole-4-carboxylic acid;(S)-45-Dihydro-2-(6-hydroxy-2-benzothiazolyl)-4-thiazolecarboxylic acid;Firefly luciferin 2M+Na Unique InChIKey=FZWLAAWBMGSTSO-UHFFFAOYSA-N 582.9795 60.5 4 583.0751_26.4 0 0 0 0 0 0 2993490.259 2653325.468 3416240.327 3560015.324 3271035.229 3310596.575 4449223.472 3408400.057 3557020.46 2905919.227 3061625.2 3272105.037 4050850.659 2609239.508 2082291.35 2678730.637 1241975.965 4077718.547 0 0 1410874.839 5315494.34 1693940.018 6633330.964 4463686.376 3096957.588 1188422.131 3057660.178 3338388.238 9194275.961 4880228.866 1985750.989 3272786.123 3810595.151 3478896.356 2680847.211 2539364.446 3292426.898 0 0 0 0 0 0 0 0 0 0 5164474.668 2071449.166 0 3404450.291 4771547.778 3780942.772 3270351.685 4612133.531 4187714.822 2212016.742 3243052.92 5525064.574 4177302.328 1554747.451 4127600.991 2017255.864 7053063.433 3225928.044 0 0 2737417.894 3820280.997 3862218.084 2780003.933 4618496.746 1367074.342 4302821.235 2115767.925 5280889.471 3894187.985 3828264.186 2470768.987 3685145.38 2261082.675 3003120.688 2407232.54 1728142.767 4092492.528 0 0 0 0 0 0 0 0 0 0 3175105.329 3663790.152 2333588.452 874353.7733 3573461.926 7701511.928 8501905.577 2294943.866 1964987.752 2666736.07 5089476.142 3617943.07 5137505.983 1437344.182 4337118.427 4891453.198 3688042.693 4155276.918 0 0 1948688.268 2785906.648 3403702.895 2272318.112 3914041.664 3790159.799 4252500.333 3152645.224 2846239.072 2616004.817 5241200.753 4895669.441 2280213.669 6563833.244 3583600.027 3009650.508 3402589.048 3213470.787 0 0 0 0 0 0 0 0 0 0 3554262.082 2627859.679 2168581.592 2525004.68 3076890.829 1960734.086 8459792.174 9137816.59 3101864.613 2598553.407 3802709.479 2508346.884 0 3322834.795 3591459.561 4027293.907 3898756.323 0 0 3744014.201 3075042.06 5467294.71 3615939.989 3427051.591 3300193.418 3119164.023 3710798.279 6175559.359 3234844.489 4702433.422 4596167.127 5217443.038 3107485.602 3076239.776 1455111.572 0 0 0 0 0 0 C12040 Telomestatin M+H Unique NA 583.0751 26.4 2 583.2543_27.9 7883078.602 8356618.271 11640190.86 11530419.15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1012160.348 0 0 0 0 0 0 0 0 0 0 252849.0087 0 0 0 0 0 0 0 0 0 270254.1086 0 0 25983340.15 17121266.45 9825344.18 4608573.355 22330994.42 15379614.39 0 0 0 0 1902385.261 0 0 0 0 1117359.196 6337512.454 0 0 0 0 0 0 0 0 2705570.936 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22709405.96 9152113.77 4899009.148 13866214.29 11506498.32 17857933.16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1832882.018 0 0 0 1583877.418 1210287.882 0 0 0 0 0 0 0 0 0 0 0 0 14127481.5 14166616.1 10564132.02 9822317.086 10309580.44 11640217.38 0 0 0 0 2114650.861 0 1362633.854 0 0 0 1967368.826 0 0 0 0 713980.9602 1725816.303 3012170.028 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 983433.5556 0 0 850928.0626 7612148.312 26489525.35 15856799.58 3480795.921 C00500 Biliverdin;Biliverdin IX alpha M+H Unique InChIKey=RCNSAJSGRJSBKK-YKSNQIBWSA-N 583.2543 27.9 1 583.4084_26.4 1818507.969 3719488.573 0 0 0 0 3395154.435 3828056.942 4782733.914 3326467.305 3123262.842 4922591.669 5471427.995 4168823.859 4555768.196 3503010.329 3228886.658 3644233.508 5811550.097 2521901.891 4027339.278 4521886.613 0 5985935.729 0 0 3405989.827 6582309.723 2893349.613 9199199.337 4750340.505 3606311.113 0 4058817.598 3460587.545 0 3675261.123 3139119.577 2028802.061 3686857.056 6247183.452 2888192.579 2948220.564 3325800.307 0 0 0 0 3774366.179 2213536.163 0 0 0 0 5344779.973 3085489.149 0 3376352.355 5732760.413 4203626.173 3977766.275 3857424.599 4159789.718 2160509.403 4330114.26 6793486.941 6381775.613 4798981.385 3706845.73 2997223 7185335.812 5653969.488 0 0 2413896.593 5223003.256 4384939.366 2639665.608 4451476.551 939069.8811 4928861.676 3830933.144 7073432.158 5365491.73 5940381.932 2944676.782 4707266.458 2627476.849 2574953.352 2836959.649 3896460.166 3028035.027 0 0 0 0 2940576.146 1604520.965 0 0 0 0 4686868.301 5713205.277 1438393.826 2108558.727 4287600.844 8049687.157 8030517.933 4847889.646 3148888.891 1597208.959 4576396.164 4785464.491 3938872.56 4350601.3 3870304.731 6476071.206 3682661.676 3822601.925 0 0 2535838.316 3685574.973 4468859.398 3886137.879 5083209.417 5347918.698 4846477.148 3311639.482 2664858.553 2960480.217 6831191.35 6258655.331 3557559.505 6758929.555 3775581.119 3770832.88 3778103.077 4232772.336 0 0 0 0 2141469.278 2276277.77 0 0 0 977800.2925 3988205.118 3215628.694 2889992.155 3228012.725 4061558.869 2357153.483 8636323.189 11234149.87 5504252.502 3044287.81 4535928.241 4063015.318 0 5043605.796 5365937.15 4191774.435 5647110.217 0 0 4503708.753 4085236.704 5207855.086 3774062.172 4543564.694 4063954.765 4433651.753 4047393.059 7281900.471 3380344.257 4646414.919 3907531.299 5646469.267 3717946.599 3146989.042 2037836.741 0 0 0 0 2455539.293 2225763.354 C05804;C08079 2-Hexaprenyl-3-methyl-6-methoxy-14-benzoquinone;Terbinafine M+Na;2M+H Multiple InChIKey=RLVSEUWSBSQQOE-NSUIJKAQSA-N;InChIKey=DOMXUEMWDBAQBQ-WEVVVXLNSA-N 583.4084 26.4 4;4 583.7429_25.1 0 0 0 0 0 0 390857.3512 910964.9369 288456.3426 755260.236 1065466.675 968345.15 2064575.768 1458790.391 1159348.265 855568.6203 845626.7223 1022747.2 1517602.617 618844.4199 935857.9428 1480365.652 0 2194125.499 0 0 717379.6644 850532.8726 320313.5983 9416187.975 2553830.414 713568.3931 0 663201.7695 764750.4755 11068726.11 1798512.057 732883.6869 652132.6575 749960.9135 966639.2567 700438.4764 824529.3999 892683.717 0 0 0 0 0 0 0 0 0 0 2445988.165 2734344.117 0 914653.1773 1384702.717 2020701.631 325964.1025 2475075.397 3588288.202 699357.0808 2390525.37 2922776.401 1216484.019 388944.7082 2116907.082 0 6326369.837 4374270.27 0 0 0 2336983.864 3181724.629 1826254.264 632679.5397 0 2818715.536 1752988.675 0 1311490.126 3501977.134 2177832.444 2170252.454 0 847433.5525 0 0 0 0 0 0 0 0 0 0 0 0 0 189019.7606 2409214.322 1041886.089 1576872.203 4073925.73 4631738.518 4981460.682 390532.7351 0 1569912.846 3970173.49 1126269.428 1822515.774 1760007.899 2167827.596 3464955.408 2853103.608 634872.2554 0 0 2479618.841 1733351.252 2918379.197 1026704.077 2295361.796 0 1433230.249 0 2527557.336 1630132.519 2973327.988 2907046.514 0 4111548.974 0 2034548.437 5355986.313 2381758.604 0 0 0 0 0 0 0 0 0 0 1016569.655 1032874.548 875611.664 825120.4999 699861.7717 587862.8416 10293554.06 9968370.8 2041410.505 1193636.953 1327525.026 1553906.916 0 513834.1354 0 728189.6166 1456750.607 0 0 1340286.951 1422850.728 2011059.819 976360.8446 983473.7501 1015563.997 958786.374 601619.5912 2184714.379 1512417.349 1079079.506 989818.8702 1848286.329 1110462.819 776336.9725 592895.2815 0 0 0 0 0 0 - - - - - 583.7429 25.1 4 583.8661_64.5 0 1750126.911 1415062.722 1058280.064 687349.7668 1230151.065 1439600.934 0 0 0 0 0 0 0 0 0 2119088.281 0 0 0 0 0 0 0 1556047.782 878862.1719 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1210807.824 889617.469 3008557.571 2464081.289 863112.5143 1389116.829 0 559694.7025 0 0 300131.9583 1572771.513 0 0 0 0 0 0 0 0 0 0 0 0 0 0 569305.5356 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 839428.7193 693738.4117 739541.7038 1495993.083 1592726.737 1413350.943 579697.6384 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1273578.711 2512706.247 932046.0967 1694428.098 1124627.281 2881608.411 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1975013.056 749439.5473 0 0 0 806839.9756 0 0 1893728.532 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1234876.091 976097.4088 942769.9964 0 - - - - - 583.8661 64.5 4 583.8785_13 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7338411.649 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 82444.96452 46771.20803 11090.01758 0 26916.93658 194088.3039 0 101241.7539 115435.0584 3142149.326 0 95904.16454 125027.3558 0 0 0 46865.37164 47648.41632 108123.7503 0 0 0 0 0 48040.55816 0 0 0 572908.4723 93781.76653 0 0 0 0 137162.6899 0 704255.5452 56277.39529 0 0 0 92315.41623 0 0 81320.57678 0 0 3027486.105 0 52086.51896 40679.12365 0 109175.0966 559718.2795 0 115324.5208 0 115504.2348 0 75303.44208 0 95242.80753 92824.6746 0 91900.60025 784560.1586 0 129968.5488 0 0 0 71668.23561 0 0 0 119419.985 0 0 88935.02147 70993.863 0 0 0 0 0 108472.2544 97112.9015 0 0 0 0 0 76434.51382 90863.83391 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 583.8785 13 4 583.909_23.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 466907.0926 0 0 0 0 0 1453849.907 0 66160.0263 0 0 0 0 0 118861.6919 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262069.3086 0 0 0 0 0 245716.9157 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330737.5845 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1365978.23 0 472796.0031 192126.9429 156976.199 0 0 241319.2653 0 0 0 0 0 0 0 409346.042 0 0 51161.22862 0 240281.3387 0 0 0 0 0 0 0 0 0 0 0 0 0 1052049.883 0 0 0 0 0 0 0 0 0 0 0 165287.8111 0 0 144632.2598 0 0 0 1908145.641 0 0 632588.3805 0 0 322647.8656 0 0 0 0 0 0 0 148816.939 0 0 368496.8616 0 426318.3195 0 0 193762.6248 0 0 142705.0557 0 0 0 0 0 0 0 0 - - - - - 583.909 23.9 4 583.9444_67.3 802355.503 4719033.328 1435608.852 2811587.882 1846427.013 2369866.079 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 782022.6691 0 677991.4275 606013.8495 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1827214.218 0 1854452.13 1092214.975 3024525.146 2822363.507 2206930.686 3644749.132 765871.823 892640.5518 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1012100.528 272870.3205 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 881491.5591 3404728.355 1305791.021 2166048.174 4208525.058 2190344.815 2832395.201 909435.1807 0 0 0 919422.0134 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 897405.1134 472839.74 0 0 0 0 0 0 0 586549.6243 0 0 0 0 0 0 0 0 0 0 1709731.197 0 2242010.349 2078392.14 2906303.371 2927230.648 983096.3746 3009745.903 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1324225.703 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1245524.351 1175537.061 1869051.535 1435862.957 2885958.472 1620350.93 C03897;C03898 Quercetin 337-trissulfate;Quercetin 347-trissulfate M+ACN+H;M+ACN+H Multiple NA;NA 583.9444 67.3 4;4 583.9652_66.9 0 0 0 0 0 5384169.235 4767027.877 5595283.627 2539576.075 2596588.583 5050949.558 2175332.465 3176451.07 2552056.765 4865977.147 1744127.736 2788789.749 0 1429707.43 1678558.802 3452607.167 3297662.6 761115.0022 2234082.561 5077557.136 3479407.127 2992185.598 5153254.583 3524977.275 4327292.259 2024168.162 950013.7892 2749410.027 2111171.074 1409221.542 5339575.594 4696904.54 4474837.192 1280100.046 3094434.942 493014.7904 3406530.911 2542839.287 343971.8822 1903915.089 1891543.263 0 4238637.581 0 2992269.173 2027773.287 0 1617172.128 2047003.855 1419025.497 2690027.144 579393.7485 5383132.498 2842183.504 1799616.518 7604636.31 1375998.655 5130365.952 1523245.685 664563.967 5544018.075 706874.2748 5165698.679 4484312.526 3422337.629 2746812.93 1401518.58 2327897.767 1157608.482 1414201.747 4240647.13 1182466.54 1229059.455 2016572.323 1169771.983 3810166.878 574292.1064 5195787.89 3518565.636 1712543.678 3127434.539 4892056.987 5480767.215 1992101.492 2249359.227 2469924.709 1448403.38 2745501.237 1161807.135 0 2333582.203 1909509.103 0 1724753.307 0 1525099.147 981514.7121 4244956.095 3841183.564 1438866.752 1329937.317 1356901.885 7656518.962 1915362.499 5076702.114 3139592.702 575782.9592 1755815.752 2183466.777 2527460.486 2609814.643 2214567.119 2851374.885 4594010.041 1895608.368 1126263.248 861369.4641 1898752.849 7401021.132 2684450.22 1421690.416 797194.0736 3178421.811 5605146.315 1994165.498 1674452.615 1925011.913 2569409.898 7257891.97 3141590.228 4873329.589 3377916.098 1419367.167 2988981.985 2162041.928 2692463.281 3324102.96 0 0 0 2429873.809 164867.4255 0 1139952.683 676613.3467 3701898.726 499881.6617 3501681.476 3735606.034 2603354.425 623031.0045 3208169.233 2754410.342 807126.6591 2862803.084 419764.906 3579104.067 1736173.473 6142722.419 3446069.355 4925050.914 5037650.9 866540.7843 1988178.15 1942962.128 2790104.436 3584547.728 725201.0555 1204953.776 2438449.118 4350567.746 1147252.961 4252438.544 3234071.704 1296919.6 3724870.378 6740313.38 4243406.644 3857328.282 3196039.92 2606806.124 3313896.87 3670682.167 215187.1539 2256320.744 710438.4841 - - - - - 583.9652 66.9 4 584.1363_218.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289152.6268 291161.4604 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145157.6037 0 0 0 0 0 0 0 0 186099.3634 0 0 0 0 0 0 0 0 173431.6156 122639.9692 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 552056.6367 142616.8248 0 338682.6686 0 0 0 0 0 0 0 0 0 0 0 347642.489 243982.6122 0 0 265632.7045 188765.2731 277971.3043 0 447304.852 0 263611.6924 0 0 0 0 0 201666.8691 321745.4643 0 0 0 0 0 0 0 276951.0448 0 0 0 0 237226.2393 144015.4682 0 0 0 171745.951 0 256364.6564 529181.2496 0 0 405801.8077 0 0 0 282226.0882 433887.8313 0 0 244796.5073 192067.1271 668193.6192 228641.9839 0 295179.3863 0 0 285174.3261 0 247918.6103 369134.5849 257847.2649 247269.3324 0 0 0 0 - - - - - 584.1363 218.2 4 584.1609_23.8 0 0 0 0 0 0 214230.296 0 0 175321.349 311550.9862 482735.3487 218618.1714 2756664.061 1376956.375 0 0 0 2063539.648 0 0 0 0 151432.1484 0 0 20492.55695 490524.3461 0 2883710.919 0 0 0 204792.1494 0 1964042.893 73644.85139 0 0 0 531033.8989 986119.4921 0 236974.6095 0 0 0 0 0 0 0 0 0 0 332606.4237 267805.9084 0 740318.1666 202645.9729 282453.793 192740.4653 0 222634.6326 0 851385.2201 1461139.605 778131.4965 0 450901.1293 313955.3412 703783.9405 200746.8611 0 0 0 822010.639 2539302.153 121735.4222 226901.5961 423018.7301 197858.6287 136265.089 2934286.573 0 244692.4217 152245.784 425285.048 279704.5936 160801.9562 285384.6093 423259.7737 506453.0084 0 0 0 0 0 0 0 0 0 0 1366370.436 417156.2117 0 468288.6244 473064.5038 1616752.437 1517651.049 0 0 0 216221.0748 945893.5812 1147737.824 0 975921.4975 457749.9262 247787.0664 0 0 0 183968.7633 552183.5195 0 0 0 0 0 579997.1244 239645.7612 2059739.831 588092.1076 0 146615.374 460997.1838 256401.989 0 1173311.278 615050.491 0 0 0 0 0 0 0 0 0 0 290128.9578 182026.4765 48926.87518 122876.8504 191484.5761 100633.0223 1883969.48 2150046.264 0 0 356119.9667 379366.8719 0 1367426.133 0 0 362610.6125 0 0 0 0 0 207187.3755 553517.9623 188764.734 156175.4849 1108472.764 741481.0371 604649.4949 0 606529.0674 147028.149 0 0 115191.5893 0 0 0 0 0 0 C06450;C07817;C09758;C10048;C16764 Myxochelin C;Mometasone furoate;Isochamaejasmin;33-Binaringenin;Ginkgetin;Amentoflavone 74-dimethyl ether;Rugulosin M+2Na-H;M+ACN+Na;M+ACN+H;M+NH4;M+ACN+H Multiple NA;NA;NA;InChIKey=AIFCFBUSLAEIBR-UHFFFAOYSA-N;NA 584.1609 23.8 4;4;4;4;4 584.2584_27.6 5549671.979 10553033.72 7431672.32 3247143.618 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 746134.623 0 0 0 0 0 0 0 0 0 2394218.152 0 0 3838319.032 5638954.031 10676493.5 5332581.749 0 7027943.619 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4529685.814 7939836.684 7468810.926 0 8608999.628 5229980.568 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12482.84793 0 0 0 150943.8003 0 0 0 0 0 0 0 0 0 0 0 0 0 6934512.185 5512381.871 7641559.001 13337926.88 5314653.302 4465865.545 0 0 0 0 1265012.832 0 0 0 0 0 2785377.785 0 0 0 0 799000.0187 791825.3648 857554.2322 0 0 0 0 0 0 0 0 1062237.979 0 0 0 0 0 0 0 0 0 0 0 0 4797313.713 5187068.181 4202974.424 2296114.305 - - - - - 584.2584 27.6 4 584.3113_43.9 2991709.079 4216945.285 4826287.177 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8652443.992 12974268.25 5142866.633 15035602.83 6247218.58 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8490105.914 8878933.072 7714627.581 6507943.553 7058832.711 7268738.943 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8151409.847 8531210.21 9751669.738 10300595.11 11104642.79 10608397.55 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9914544.168 9933620.431 11810551.28 5770501.699 C08847;C15662 alpha-Antiarin;Antiarigenin 3-O-beta-D-antiaroside;Dmp 323 M+NH4;M+NH4 Multiple NA;NA 584.3113 43.9 4;4 584.4099_25.2 0 0 0 0 0 0 0 1509786.47 1508173.133 993963.3501 1397601.7 1191619.488 2064662.342 875324.3611 1173034.419 1263307.122 1346754.841 1494676.705 1831744.56 914888.3324 1475068.616 2102373.942 0 1929259.831 0 0 1115588.233 3144477.5 520645.6038 0 2289347.395 638786.1683 0 609430.0122 1426475.717 7794571.03 785252.5984 689276.8027 849032.6141 1180863.523 967872.5432 860509.1727 706124.0742 1406259.863 0 0 0 0 0 0 0 0 0 0 1812151.681 937669.6439 0 1328532.546 0 2669144.231 1152977.461 1212826.557 5126554.555 1981490.403 2237616.36 3789748.594 1896094.011 2151874.166 2023050.637 698863.8808 2277327.511 706601.77 0 0 1587498.105 1099161.857 1826141.575 2429966.784 1015780.871 470655.3388 938199.1655 556106.0411 2688899.036 787902.8558 846140.4748 1710957.894 982867.3688 344095.8539 1741975.641 387315.0857 773803.0698 431275.9873 0 0 0 0 0 0 0 0 0 0 558506.7442 1760205.352 663750.4744 1242060.667 2435180.155 4342231.968 2925692.353 1719912.804 1286103.057 531150.4075 1211187.745 2125732.024 1549866.425 1885379.824 1077487.505 2645520.146 1228743.019 1557071.17 0 0 540207.0317 549446.575 1548537.78 403162.6679 1222812.327 1359164.363 1088531.248 741021.4021 982193.5476 1549563.332 5474700.646 1676764.449 830547.2029 2165370.175 800335.2362 1389921.365 1074835.355 1757047.161 0 0 0 0 0 0 0 0 0 0 989942.3674 320025.3301 1519425.451 1100915.868 1436279.199 749576.9324 6325798.637 0 2594356.908 631264.0266 791900.0757 1024365.526 0 1486783.224 1690916.053 974111.4576 1593375.529 0 0 1323158.934 898874.5945 2813085.735 793586.971 1108008.048 1228566.305 1352321.807 2027691.147 2491983.206 2374320.062 2154110.008 1701050.165 2249996.701 857524.8816 1202503.303 563019.543 0 0 0 0 0 280426.5181 - - - - - 584.4099 25.2 4 584.5228_26.4 3369674.647 1217940.375 1891610.013 2959943.801 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2406221.608 1841068.071 1142205.779 1253911.175 1632701.977 3552403.183 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1936798.311 1711526.032 0 0 0 0 0 930351.8474 0 0 0 0 0 0 0 0 0 0 0 0 0 169696.0003 0 0 0 0 0 0 3339921.128 1797256.48 2252448.571 1777533.225 2507422.221 1790655.639 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 522599.7362 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1574082.133 1968637.378 1915036.223 2342146.766 2366633.593 2660200.153 0 0 0 0 351642.0621 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1525837.068 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1367996.373 1544908.246 1613521.537 3196718.347 C05414;C19765 all-trans-Phytofluene;159-dicis-Phytofluene M+ACN+H;M+ACN+H Multiple InChIKey=OVSVTCFNLSGAMM-OUOOUFEBSA-N;NA 584.5228 26.4 4;4 584.553_57 0 0 1883984.698 2120033.889 0 150687.1689 0 348196.3088 0 0 0 0 0 0 540652.1162 0 0 0 5594149.526 2342586.193 0 0 209429.5009 2086773.901 0 1347251.172 0 0 0 0 0 0 0 0 678631.4649 0 0 0 60036.16317 0 280220.1468 0 710841.1952 0 0 0 1855510.447 2048572.016 3108078.292 4143390.238 1838730.247 3914662.546 748540.3156 422230.338 0 434964.5377 727844.281 968936.6739 472266.2882 0 390954.6645 789578.7386 1392218.912 539517.7834 658740.9868 1755281.089 1177340.961 0 277784.1544 401531.7592 837493.5942 1035509.842 480390.5616 543729.0504 878675.2762 1242468.622 449049.3255 294053.2506 0 307451.6868 4227356.263 0 0 1571633.799 1583803.769 0 1490891.493 0 716207.0304 0 1614168.222 0 0 0 2172714.758 4024937.345 3572135.531 3545152.552 3074353.824 3949538.394 441587.1314 639683.1657 5034411.976 1438687.523 458614.8024 856626.152 0 0 0 0 657573.1156 209837.1608 551024.7591 2246278.776 806318.7652 794466.4663 700666.8814 0 376951.6861 402370.8594 615051.7245 525684.805 0 0 709286.9089 0 498392.83 0 0 0 0 355829.4649 0 0 0 397222.6724 0 0 0 0 0 0 0 1963653.504 3897025.187 3148542.927 2575237.796 4218167.75 0 129356.6441 0 3359249.724 1133207.546 907288.8707 877671.7372 875499.8141 0 0 910779.4614 933381.2923 0 0 0 0 0 1824081.778 0 229157.5125 247661.3967 0 0 4217468.949 1293026.785 0 0 102809.0467 2081364.588 0 944474.7514 0 0 0 0 0 0 0 1518037.156 0 2464864.839 2739858.786 0 - - - - - 584.553 57 4 584.6104_24.1 0 0 0 0 0 0 0 0 966733.2554 1047222.906 0 0 2375206.256 678298.6837 0 0 2427793.58 0 0 0 2475903.745 1124807.736 0 0 0 0 0 1304567.346 1749798.988 0 0 0 0 1362132.441 0 0 0 0 0 0 1421366.083 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 524874.7618 0 0 0 0 2700454.798 0 0 122675.6709 0 0 0 200041.8853 1514651.251 0 1295774.185 0 0 0 0 0 0 0 0 0 0 0 0 0 0 541286.7656 0 458464.2842 342245.256 0 0 0 0 0 1490341.358 0 0 0 0 0 0 0 0 0 0 0 0 971684.24 0 1420051.14 0 0 0 0 867413.1057 0 0 864802.62 0 0 0 0 0 182350.2366 274007.0062 0 3293258.297 0 439787.3371 0 0 0 0 0 0 0 0 0 0 344936.3467 0 2298492.269 0 0 0 1203891.391 0 0 0 0 0 140169.7643 0 0 0 28152.07322 0 0 0 0 0 0 129337.2491 0 0 0 0 0 0 0 0 1656871.84 0 0 0 0 - - - - - 584.6104 24.1 4 584.6422_56.3 600781.806 1251642.158 1034393.324 1019410.976 0 0 372584.7003 1545302.03 0 0 0 930467.3629 0 0 1858151.463 0 229530.9569 685719.0894 1493777.292 301370.2206 0 0 0 390669.7692 0 0 0 0 884984.0754 0 0 0 1093064.94 0 0 0 0 1087025.672 555162.4836 5699821.085 1413141.791 0 1883837.449 0 0 0 1575310.479 2025614.396 1446821.522 4023201.027 3145901.041 2463235.182 1952277.675 0 1003849.595 651303.1606 1121702.393 1388137.841 664270.619 1075828.773 2194880.234 1535552.318 151343.9465 537005.3871 712290.8378 4425289.868 1424181.339 1465995.651 128243.4991 563135.565 1443622.551 1067660.493 581009.1703 750927.0636 1245739.026 835012.0047 1682939.63 182791.1686 2166577.564 874110.4899 403117.8331 321271.1784 1165760.935 603113.574 2290459.261 104360.0971 3595257.497 576832.7055 1268418.388 1923981.373 202540.9783 1641859.244 254758.6737 1758214.051 2516472.692 1253422.549 3753705.924 3270219.143 2082027.423 1315600.142 247311.5272 1504471.766 4575972.743 1676949.674 1590070.734 426556.1575 859205.1396 1609051.229 691810.5449 0 3822635.954 1223323.043 3182331.885 452883.8107 1876098.203 546764.3676 2053522.861 1041762.92 710754.8318 3549429.16 767280.1979 1238911.722 1686324.128 1745172.707 546109.3101 234337.9319 830503.9135 862835.1584 0 0 398529.4716 568046.0191 211863.4288 981490.2719 0 525112.5462 754049.2848 1707902.063 1835436.478 1025849.285 1233682.657 327901.2528 1745747.26 1340229.866 1643361.615 3551378.256 2178818.382 1000754.249 600980.0987 430115.8031 272740.3304 219301.3553 979268.1816 709200.6398 1286572.592 3573641.944 306450.2243 4224543.081 553633.7431 545415.0402 287049.975 818450.4586 0 0 1575302.608 1159812.469 1671389.919 509900.5549 502015.088 1403899.976 2019887.668 2618523.391 290190.2368 664767.2156 3144497.727 899591.6423 245130.1863 2256483.132 938055.5494 338759.8558 309058.2311 898789.4852 1737710.804 356140.7662 936504.0831 720402.9478 503794.0943 3483488.708 2873409.296 3589540.384 388490.0338 - - - - - 584.6422 56.3 4 584.7323_68.9 0 5890990.008 3073575.075 4718527.267 670095.2125 969307.0685 787717.5299 1528354.485 951831.0978 1612540.456 1473102.448 1263076.505 968484.9744 1587819.293 1304332.812 1496754.19 1290749.976 1332602.414 1882733.745 1220113.974 965081.9731 2274991.783 1141578.719 1264878.046 978712.4661 717232.7169 1583194.86 901074.4894 1651934.417 746205.68 1160697.645 1354081.625 1410230.53 1825236.458 1637504.426 1158741.628 732759.6549 1444197.684 2019929.38 1418764.122 1878918.67 1499357.283 1613424.176 1801208.385 389833.8379 719820.6084 1542672.933 0 4619023.683 0 733887.6589 0 3009216.568 3084977.612 774559.8087 1454792.453 2120893.539 3110383.121 2429530.956 834535.9269 1511689.124 1062312.374 1285219.513 3432147.606 1191962.068 1793207.74 2139989.134 1708697.134 772338.3701 1485657.738 1090761.013 1851168.826 2569674.98 2781362.643 1225255.803 1920819.4 1575652.029 1920696.524 1022760.78 2233235.986 1450621.051 1393002.26 1057179.459 956193.2839 1182395.96 697353.6195 1978157.332 2118190.587 1504675.552 1140703.431 1341687.937 939350.9055 408262.7433 1564309.375 412185.0654 303206.7054 0 1073194.436 1231275.489 0 3191064.972 3315560.95 1483156.985 1404799.504 1248215.257 1728652.723 1354605.706 1560339.824 1579471.521 155079.3541 1597565.683 2977869.202 1030320.922 1032723.484 1844984.465 2290149.308 3435982.448 1041986.348 1930678.214 928342.3917 3547577.619 3453280.61 932010.8809 1641500.175 1618423.644 2097031.128 1409755.943 1181338.5 1031539.963 725478.6326 1209454.94 2093162.662 934126.7979 890027.1389 815308.6664 1278494.501 1868441.769 1833857.52 609178.1474 1043448.345 619160.2884 367195.3215 0 1106312.603 1520333.116 1341675.384 0 614986.1925 4465890.567 3551272.132 1581870.83 2240217.327 3109064.447 2073840.635 963100.5089 1294401.355 1924964.801 1089047.11 825536.5548 1009065.201 1005979.956 1123591.935 1375980.467 1039299.663 2012418.614 1108215.009 1017807.12 3076708.109 2766342.267 1094880.142 1030876.715 1076057.331 2884302.561 1620302.583 877436.9834 840350.367 993099.0435 953136.6994 807165.0567 821062.7442 1038151.719 996728.3292 1404607.749 919622.4411 1321297.332 1820963.523 1289683.988 0 955681.5717 1304330.685 972632.2256 - - - - - 584.7323 68.9 4 584.8628_14.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1599957.581 0 260421.4831 0 0 25307.77611 0 0 0 0 0 0 0 0 0 0 0 0 26953.27995 925805.0935 805689.9447 190412.2971 21392.36131 600101.7011 1255422.834 70012.29149 46369.0396 86846.96266 0 126082.1232 0 0 41215.35956 1047240.171 0 0 0 45172.99258 63960.11123 0 50357.59926 30587.17629 0 503496.6507 50535.34604 47813.96468 0 0 46620.03369 47029.24194 0 0 52277.65516 50698.93168 0 55249.05397 0 0 109284.0757 56836.24158 60983.82926 57080.72479 45685.88645 0 0 9689.721536 29817.7541 1325296.526 79832.19433 86742.01071 221535.3672 96900.66778 0 101286.0733 89561.40404 0 0 0 99614.50615 0 0 0 0 0 126164.4377 0 0 0 0 0 0 87396.18257 100863.5172 110904.0132 103144.7147 0 0 109751.8169 0 0 0 0 809866.1446 1827134.993 0 0 0 91993.87455 0 0 83006.74315 488299.4933 110312.7037 87954.54818 125665.2366 822921.0081 36899.57317 650671.7438 1755416.041 53696.40727 377534.7004 401857.3167 83449.76602 0 100628.5904 0 690778.9377 0 0 0 0 65506.24494 0 56816.77059 67564.05223 34286.8596 0 270654.9178 436649.9405 59039.97575 58028.97231 0 0 0 78615.1003 53993.37164 718583.5014 79427.5905 466697.7576 60350.62859 0 70147.05146 0 0 0 68519.92304 61910.45224 74096.73116 59271.24637 45149.41854 47217.60795 63317.05016 - - - - - 584.8628 14.9 4 584.9137_18.4 0 0 0 912747.7723 0 0 0 0 0 0 0 0 765925.2249 0 0 0 0 0 103309.8339 477562.4134 0 0 0 495262.4918 0 0 331391.8781 435030.7765 81627.01671 10834423.81 0 0 0 0 0 6878501.475 0 0 0 402845.9956 114619.2533 99339.19016 0 0 0 0 375837.1066 0 0 91842.55903 81806.64073 128466.5263 0 0 357612.7876 456473.7174 161921.7493 326218.6536 1387879.146 762255.0175 648677.4794 73906.03953 1172476.601 1003612.871 1328236.561 0 0 0 0 0 3036746.796 0 0 0 0 1636941.581 0 253595.5318 0 212783.8063 1660418.539 0 3685749.872 631527.2005 0 0 0 0 0 0 0 1105671.372 0 0 0 0 0 0 0 0 0 0 686456.7234 1073279.626 0 391290.7818 5315473.441 4900141.145 1219293.071 0 1433669.547 0 744964.4015 418120.1495 0 627755.7392 2704298.846 1524253.008 946472.9896 0 0 0 0 681419.3616 0 498111.4126 0 499150.7044 0 0 481710.8009 403560.2898 2423137.281 896047.7875 0 786659.8779 0 244680.586 0 710460.8897 0 0 0 0 0 68682.03362 67311.66833 68186.92341 80836.36577 36878.92993 350539.6567 98969.98076 68162.52039 141115.8989 151768.6317 132976.4063 7599606.394 11151086.2 120792.5193 84717.53095 572424.1402 167583.1461 99068.40629 99632.6584 439755.7518 424861.2313 222366.5762 88738.06451 42447.15741 70565.94697 143466.7234 244917.4095 225128.185 176032.0148 112153.7137 189216.968 137651.4831 443461.4863 189080.8533 609785.9813 146633.1512 200372.1319 200890.0183 135645.0124 115526.6182 74746.99819 92076.39801 84160.87089 102407.5532 63622.20245 85385.63148 - - - - - 584.9137 18.4 4 585.0057_60.4 2146884.931 5176627.172 4645989.071 3151953.25 4220390.32 4257079.714 2247448.434 1606678.644 1367080.839 2048734.396 1035543.195 1006503.883 1634619.782 1217841.404 1520832.716 2014953.642 2281942.288 2060465.562 1228190.502 1208461.315 1130484.78 2284573.492 3602070.261 2110079.287 2849815.775 5408690.605 2317119.372 904310.4756 1590837.062 1316011.582 2203369.71 1299935.081 2247466.463 2071896.689 1710040.728 919613.5998 1896565.063 2571576.834 1794953.975 2727883.493 1811859.018 2638845.837 1128384.499 1212326.854 5005115.877 4313988.048 1793032.104 1511394.233 2686928.146 1622286.392 5211059.318 3770285.874 4696782.51 3975969.924 1320274.967 1109996.707 1516355.007 1724607.576 2125419.376 765245.3652 2040217.803 1825677.302 1525931.624 2168228.679 2547778.472 2654205.106 877803.1379 2200250.636 548749.8199 1272449.916 2851629.96 2758249.569 4295982.966 4633678.992 1225655.373 1021152.135 2800791.964 1160095.794 1249410.385 2290755.41 944822.8723 1523077.634 835572.1663 1531244.197 1723484.796 699484.659 834051.4563 2031600.687 2966346.787 1439175.099 3068758.443 1946499.678 4286180.712 4572367.957 5967881.625 5228148.293 1682237.113 2334144.785 3601949.904 5200352.846 3232216.119 3928227.768 793319.3623 1423965.504 2292166.203 2239699.916 1078933.206 1603619.728 988688.6965 1505033.613 3471889.191 766987.6949 2148572.292 890425.9102 1345506.812 1845450.038 1779279.207 1140216.24 1197746.468 1315227.005 4743908.035 5325383.202 1307534.97 2824079.044 2240981.922 1285410.174 1490979.696 3871694.77 1335313.478 1260843.706 1821794.1 2912808.518 1308250.166 1668581.889 959949.2843 2194004.511 977105.7511 2180976.096 1459778.394 3920868.143 3725228.083 3792447.205 3456261.125 3664718.502 3719155.261 3480706.944 2626738.296 1071804.056 3036281.956 2933554.777 2116088.621 1662063.227 2800720.611 1754131.51 1399067.399 2730457.52 2662160.853 2371192.678 1118031.434 757583.2049 1377223.938 1084058.464 3004607.634 3871285.709 2603452.608 3367732.993 2117780.016 3536083.495 2747327.306 2409716.264 2537403.074 1857010.083 5198243.384 689667.5433 1144821.656 1661352.101 2761468.237 1884019.404 3470789.032 1741293.82 1102066.64 2291854.428 3384179.3 951578.3892 1521682.129 2940679.491 3689640.815 1720293.953 1976776.945 3455275.893 1216332.266 - - - - - 585.0057 60.4 4 585.0997_78.4 2966731.552 0 691428.3751 694672.8224 4063080.03 7342586.755 2057395.513 3842301.379 2783106.337 4741161.316 4909616.895 4251626.894 6712695.933 3948604.047 4380654.149 6669109.4 2873670.891 2206302.024 3685089.28 5460928.745 3990400.143 6656293.751 2194050.913 4947804.877 4237152.424 10179317.83 3541032.208 3570633.318 5232884.961 4088481.903 3887241.816 3748721.475 4630027.59 6468493.258 4750496.528 2494461.134 3312779.677 5161837.637 4233756.668 3778098.411 4300770.506 5661060.436 6493483.544 5735923.965 4271890.822 4251331.168 1171714.236 560731.7962 858446.6813 177553.4142 371714.9561 409570.5986 1204507.118 1084453.35 4671519.688 2193204.302 4787884.397 3130195.15 3076486.394 3576597.295 3583082.66 5716508.461 6288723.732 4955890.514 4664978.249 3236723.846 2677225.989 7163490.001 4605115.652 4643279.699 4455490.391 3858804.858 1095239.665 1776276.751 5123494.278 6525387.162 6737173.058 3963107.33 5254530.127 5214405.468 6573244.088 6318700.529 5443824.08 6077377.08 5717683.549 9058897.257 6357408.59 4742476.022 4148418.574 6325571.523 3074379.695 4547533.384 5150296.026 3483273.461 348825.578 605895.4044 269996.3009 721362.2315 712807.2479 837070.2967 1076713.151 1306265.244 4010228.352 3401247.98 4855352.558 3107657.358 6309945.894 4434365.725 6113892.448 3155687.913 5212969.705 4384187.735 6008871.003 5600444.938 3922595.533 3271573.536 4127449.447 6835541.24 4712029.886 5770204.715 1199485.917 1230105.416 6272104.04 5971225.979 5398265.76 4238789.662 6628071.039 3815836.743 8287664.252 5458505.444 7110183.449 4302963.729 7207803.401 2872406.997 10138930.42 3323368.183 3182500.353 5219271.731 6197916.301 4078510.568 3218918.588 2791082.523 1064131.846 751152.0759 646569.4703 977700.2546 1279534.477 1229305.415 1271348.375 1112183.577 4620761.023 2506362.074 3019580.218 2730070.461 3984111.931 4298101.156 5578333.553 4054977.816 4360383.375 5139197.152 6732579.037 9472654.384 8290529.803 5421722.475 3641016.689 4520051.791 3535593.651 1317417.19 1518713.888 7188023.954 5616178.389 5398229.761 1939996.69 4757937.227 6831369.19 8554432.494 6738903.858 5066587.824 5651849.954 4493565.708 4996114.172 3405152.458 6555369.574 5420102.201 6339673.057 3779675.97 2500783.561 1014766.798 1270340.298 846458.3227 2628137.115 C11435;C14423;C14424;C19234;C19235;C19408 4-(Cytidine 5-diphospho)-2-C-methyl-D-erythritol;18-Dinitropyrene;16-Dinitropyrene;37-Dinitrofluoranthene;39-Dinitrofluoranthene;13-Dinitropyrene M+ACN+Na;2M+H;2M+H;2M+H;2M+H;2M+H Multiple NA;NA;NA;NA;NA;NA 585.0997 78.4 4;4;4;4;4;4 585.2715_26.6 313460730 305639238.8 158144698.6 143526229.7 2888843.244 2539594.807 1422324.952 1232180.117 8420155.006 0 5883914.148 10248899.21 5965537.836 1887617.367 7923228.846 10146011.27 16510576.71 4655096.386 2976305.711 3469988.077 3121016.027 3100669.586 21664241.68 2559479.159 2089475.677 2386380.166 0 3783251.132 1578626.725 0 3912530.372 3633585.713 3229893.548 21951554.63 2530665.839 7677386.606 0 3301315.357 1367059.704 2059296.468 877640.4538 5844040.493 2743386.555 7506929.086 2076406.247 1937930.568 117653674.8 118521587.4 209204710.2 276609050.3 185064303 140453370 573969.141 807571.1662 0 1494651.047 19108309.31 5174413.926 4963214.887 7969194.583 585564.3759 5267666.898 0 0 0 0 0 4220631.242 3484344.575 0 1095835.32 0 1581984.454 534887.6189 1437680.619 2484262.8 0 7759136.878 0 0 0 0 1623953.417 0 1967549.37 1918779.523 8630140.333 803002.1063 0 0 1702937.842 3462643.504 737690.964 725569.0864 133068679.1 135194189.8 259957666.7 235061205.3 187085694.9 172938002.8 0 0 0 0 15254089.24 0 0 0 0 6576773.987 24668441.32 0 0 0 3984022.595 0 0 0 0 0 0 0 0 0 77872122.16 0 0 0 111753998.4 49131923.56 0 0 0 0 0 0 0 0 0 0 0 0 148427573.7 147111742.2 214211423.7 200313193.2 159075912.1 149975407.2 0 0 0 0 32236303.64 0 1981490.508 1922161.287 0 0 96928226.23 6712521.741 0 693647.0178 2570480.508 607703.3028 0 40746066.85 0 0 0 0 20971526.71 12917321.49 15378964.72 3910845.507 23216161.87 0 4452792.907 5541129.09 2813443.643 0 0 0 0 0 0 0 0 124849505.6 124980478.5 200476727 332769738 C00486;C00486;C00486 1516-Dihydrobiliverdin;1516-Dihydrobiliverdin IXalpha;1516-Dihydrobiliverdin ixa;Bilirubin;(3Z)-Phytochromobilin M+H;M+H;M+H Multiple InChIKey=BPYKTIZUTYGOLE-IFADSCNNSA-N;InChIKey=BPYKTIZUTYGOLE-IFADSCNNSA-N;InChIKey=BPYKTIZUTYGOLE-IFADSCNNSA-N 585.2715 26.6 1;1;1 585.3598_25 0 5955897.834 16228876.73 14219602.54 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21342985.52 15462434.77 3969760.42 10758207.98 33351465.23 41924025.71 0 0 0 0 0 0 4152374.362 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34417272.04 37503465.65 8604152.958 7608095.63 35722779.97 38751736.88 229200.1467 266368.8334 0 720524.3752 264415.3603 1021078.594 0 940968.4259 0 0 0 0 0 0 0 903410.6377 267402.5565 0 0 298814.9927 311052.3867 253535.2258 0 996848.2969 1373099.6 0 372999.7894 0 0 0 0 0 0 0 0 7031995.692 0 0 8491664.763 0 330730.5034 211443.6397 23809918.69 25179984.74 8063699.732 1850740.504 5711672.015 6029539.129 0 0 0 0 0 0 0 0 0 0 0 0 0 0 62761856.17 79454308.98 69293512.91 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4717376.928 6492859.14 1825383.123 0 C06874;C09929;C09979 Carteolol;Garcinol;Xanthochymol 2M+H;M+H-H2O;M+H-H2O Multiple InChIKey=LWAFSWPYPHEXKX-UHFFFAOYSA-N;InChIKey=QDKLRKZQSOQWJQ-UHFFFAOYNA-N;InChIKey=ZLMZRAYSIVLUPA-UHFFFAOYNA-N 585.3598 25 4;4;4 585.3713_36.1 0 0 0 0 0 1718862.652 0 0 0 862055.7115 447603.1199 941994.0122 0 447859.0115 0 0 391446.3449 358690.5038 0 0 0 0 0 761324.2488 0 4477629.304 0 0 0 0 0 452718.5616 692202.7518 0 0 0 0 0 0 0 0 0 1091623.673 576224.0407 0 0 0 0 0 0 0 0 166376.6771 420932.8041 413731.7005 489583.2745 333002.7258 1833389.549 0 461184.5562 777680.5803 1620391.809 2194988.898 1011971.703 532188.1387 1054318.671 2001272.84 301848.9698 427129.4708 617172.3967 3236646.496 0 0 362509.9442 376682.5335 982882.4344 0 0 0 1181035.887 0 0 0 0 0 0 322819.2289 545099.5263 0 2881381.622 0 0 0 0 0 0 0 0 0 0 359168.8262 0 0 0 0 437835.0416 0 0 0 0 0 0 0 1510401.913 0 0 0 879368.1662 0 0 265001.4962 0 0 0 1601876.378 661651.3701 0 0 0 0 0 474616.2519 0 0 0 0 2404009.897 0 0 768213.0112 0 0 3305241.361 0 0 0 2957722.439 2803532.376 0 168248.4616 0 2102012.653 317420.2138 748407.2362 328776.6435 563570.2839 0 0 944038.7459 0 0 871828.7414 433038.8905 384205.6787 1410392.306 830304.7053 0 58946.6865 0 0 0 0 0 0 0 0 0 0 0 0 0 3920659.61 0 618954.1974 518433.2901 0 0 1828977.311 0 0 0 C09948 Kolanone M+2ACN+H Unique NA 585.3713 36.1 4 585.402_26.4 0 0 0 0 0 0 1283177.542 1700206.399 2276892.018 0 3297882.632 2102836.931 2472497.719 2665146.245 2441813.024 1244569.014 1333105.226 1618322.941 3261394.681 1810188.135 1774289.462 966073.2236 0 3087867.486 0 0 2574379.696 4680493.991 1172240.105 8559808.63 4343194.987 0 0 1706563.124 3376524.34 7818169.755 1801102.873 1638366.832 1438265.317 1806168.059 2044705.732 1153154.583 921936.2288 0 0 0 0 0 0 0 0 0 0 0 4608583.585 2610948.649 631830.4061 3120473.96 5210009.954 2620149.704 2621603.896 0 0 0 0 3980366.068 0 0 3338169.618 0 6957986.802 0 0 0 0 2086703.178 2455425.742 417301.5812 1651292.51 1423419.546 1507348.647 644733.5264 3355829.482 2416112.399 2987986.41 2878277.04 2277870.465 0 2501340.622 0 840502.2319 2547443.929 0 0 0 0 0 0 0 0 0 0 2632237.988 2653491.869 1074029.681 1087761.116 2774944.758 5604549.385 4954716.336 2915724.8 660643.2842 0 840027.4133 1412576.958 3322102.302 2585431.547 756146.1949 3927298.289 3223779.561 2470754.558 0 0 2194141.19 1978696.834 3065234.511 1108698.704 1630662.717 3262037.658 3189757.126 1134315.489 2457421.748 1584817.225 4843608.864 5177200.733 1876499.631 0 0 1727931.553 5312964.523 2728412.597 0 0 0 0 0 0 0 0 0 0 1153602.375 0 151601.6668 0 1686118.422 0 5972401.837 7439963.126 4046223.796 0 1548077.805 1479671.195 0 3061845.899 0 1948174.194 2983100.05 0 0 1469689.657 1296858.24 4686390.554 1023514.37 520289.8386 1468457.129 2588818.864 1801045.925 6880670.096 2660568.29 3467991.683 2138765.675 2559701.067 1457125.417 2536999.895 0 0 0 0 0 0 0 - - - - - 585.402 26.4 4 585.6023_77.9 0 0 0 0 304408.2541 1049479.181 0 410680.3611 1008519.799 338634.9412 573045.1148 1612356.206 1023159.117 873290.6583 2798251.787 0 1551611.051 166324.7728 259469.0906 0 817471.1257 568062.0997 0 800041.2929 459743.4503 653068.2406 1531790.974 1672932.477 237435.4031 0 0 942060.3568 198995.0716 495312.1243 348455.1786 0 132091.9835 1047066.507 729794.5347 740669.2964 1301129.689 852392.143 546560.952 717903.1812 726794.2365 491717.11 0 0 0 0 0 0 1388411.66 0 816590.3331 922993.4685 3287747.019 1328643.305 1574520.211 1582601.45 937986.8109 548633.0406 1220998.4 750013.2551 655993.4492 746553.914 471925.5144 345074.056 769642.324 709797.3069 824161.2501 903527.9282 0 215264.8516 477968.5535 557590.0569 921095.5703 391585.1834 512894.1237 1087915.67 531920.6341 576225.3339 1573324.627 434373.5516 773745.5757 714822.3872 521972.7796 353154.3551 1363837.261 562947.5648 827002.9955 652670.5162 326560.2843 297062.7084 0 0 0 0 0 0 0 0 770597.6664 1225930.308 1025818.23 1225524.581 1970449.598 1295151.03 481209.0202 0 1949156.238 1650225.634 540161.1065 289609.4412 201176.1213 223862.927 1127712.588 422119.3844 541127.8461 2719704.398 0 0 884206.2276 1911677.883 1276503.336 331807.7348 441161.7764 278727.4564 799624.0783 769683.6974 537749.6642 553402.6281 0 680667.5221 1550570.564 1166271.443 226088.8072 788824.2772 430595.9825 216700.4028 0 0 0 0 0 0 0 0 0 0 925012.5548 0 285926.8387 985407.6812 377025.6845 763151.7524 1146134.228 204233.654 705864.9096 362061.5867 639465.798 1332711.327 0 2392151.905 2398845.872 1908244.309 667261.9855 0 1021257.232 399777.0538 384219.9833 586058.2126 0 1199981.537 1792906.566 942730.7542 1398464.32 1206483.489 1111426.577 413878.4473 379439.0725 1000578.537 972886.0922 1502683.37 422193.1697 79483.3336 111764.1275 0 0 0 0 - - - - - 585.6023 77.9 4 585.8389_65.9 0 0 0 2121370.159 2571740.663 2338838.423 2262965.125 3353657.42 2147467.71 3290150.186 3387473.3 1877749.627 2835752.253 3236507.048 1858273.203 4027706.936 2048001.688 3241986.268 0 3880347.721 1485063.279 2921864.085 117146.8244 0 767848.7706 1192515.293 3419343.325 0 4023042.393 0 2671489.39 3173393.562 1593914.177 3949630.291 3617705.667 0 1751579.696 2575181.224 847354.8546 2627979.644 4540718.321 2528522.563 3633848.641 3560540.966 2105285.837 848359.7895 0 0 3513427.224 0 0 0 1433109.606 0 4359071.439 3840390.588 2600026.601 4177713.888 3989166.918 2072080.789 2435969.302 3202097.905 711858.5141 3048437.336 4266656.071 3345970.374 3625954.903 2279110.633 2479185.9 3428859.11 2561821.575 0 748924.7644 1043566.819 2810687.591 4238853.38 3866868.312 2688352.748 3214437.439 3954881.537 1356197.837 3839912.896 1957337.38 2515436.909 2645773.008 4587632.101 2696416.47 3184032.062 560748.9773 3495841.833 2036950.337 1904621.981 1322214.768 0 0 0 0 0 0 0 1213441.285 1122177.893 2549091.907 3095189.778 4586723.736 3415780.26 2386625.37 2462680.891 4646617.537 0 4328031.356 0 3116309.458 3311519.975 2573986.396 2973939.082 3055259.26 2689168.523 3097051.864 1005959.497 696778.3761 933027.6839 2945742.758 3355517.992 3807816.119 1337597.338 3418440.69 1953724.359 3742295.658 1254609.722 3534652.801 1582758.441 1358390.569 1789385.501 3702827.34 0 3362704.889 2457329.324 3164438.181 3091767.814 390834.6266 1584430.188 0 110444.1889 0 0 0 0 1586486.25 1411665.275 2537136.952 0 2990753.509 3208758.283 0 2743327.415 0 0 0 2313772.949 2683670.165 2285128.153 2280893.505 4137407.664 2252189.716 4145420.794 2455097.877 1837444.209 1470507.913 2846387.251 2009609.231 4617401.645 3446190.887 3179979.728 1312005.213 3089206.401 1886536.383 0 1859086.574 1765404.523 5826185.229 3087224.76 3523223.022 1742430.847 3177476.386 1597991.875 2046544.038 0 0 0 0 - - - - - 585.8389 65.9 4 585.8868_69.3 946207.1665 0 0 0 0 0 0 0 0 729186.0052 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 767593.8081 465237.8416 0 0 0 527982.415 0 0 0 0 0 0 0 0 0 0 0 0 199173.3662 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 153516.4608 0 0 0 0 0 0 0 0 393209.8858 527492.0224 626544.8244 138312.5568 688783.5563 608290.0843 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 754468.2366 372875.2962 203533.3268 640761.8279 476063.7089 498622.573 0 0 0 0 0 0 0 0 0 0 0 0 168828.5401 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 722548.1939 390693.6803 391885.8955 1145219.903 - - - - - 585.8868 69.3 4 585.9109_72.5 0 0 0 0 584934.5219 229716.3335 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365490.0464 0 0 0 0 0 0 0 925510.8686 0 0 0 0 0 0 0 0 0 0 0 129840.6652 483413.6518 0 0 0 0 0 0 0 0 0 0 516846.4351 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 643419.7833 0 0 0 0 0 0 0 176185.3102 268084.6536 0 304840.3938 237776.777 0 0 213582.599 0 0 334552.8227 328441.7888 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346258.0692 0 0 0 0 0 0 55758.53137 0 0 0 0 0 0 731596.5923 0 0 0 0 0 0 0 916524.4327 0 0 0 0 0 0 0 385727.9424 502001.9506 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368628.6353 0 0 0 0 0 0 0 0 0 0 0 0 0 307559.8493 0 0 165540.3363 0 0 0 0 0 0 0 235477.8477 315231.1191 325326.8748 0 0 0 0 - - - - - 585.9109 72.5 4 585.9158_26.1 0 0 0 0 1883854.766 0 5102700.901 7366530.775 8287661.762 7440623.273 8046543.373 9500337.9 18073961.79 9619849.698 10290684.47 8303667.174 8719344.492 9343453.634 11584386.72 10077781.12 7848532.791 8289043.532 0 12090173.01 0 0 8517927.251 17695990.74 4852776.055 0 17780973.71 7620242.966 0 9025708.143 10715991.66 0 11377178.22 7220659.314 6065608.603 9276638.442 8480604.007 6888299.793 6174856.152 7514079.934 723373.8188 0 0 0 0 0 0 0 0 0 17081192.85 6388370.058 0 5918103.337 10361391.99 7797089.072 10809176.61 5399643.267 10727286.96 3904254.876 6774183.059 12597623.98 7209713.841 7162017.895 10112051.62 4229942.019 19955548.15 10881434.87 0 0 6299895.556 8574833.821 8963388.371 5607823.979 7936858.096 9381297.579 10866937.83 6252208.016 13461787.77 13126976.92 9473684.976 11842048.41 7630322.097 6143044.394 7681685.273 7196006.564 4647453.305 9203727.405 0 0 0 0 0 0 0 0 0 0 7374525.184 10889217.16 6603621.54 3983697.91 12126496.19 16475752.58 19864799.63 11810826.35 6642341.855 5979318.559 7925759.524 7722947.767 12169591.31 5831545.876 7937240.797 10263376.39 9758152.77 8866476.218 0 0 7896092.93 8398123.975 11954018.43 8988799.953 5590064.195 7928502.456 10404575.05 7916226.564 7984378.435 7413316.681 15248124.56 13515370.53 8578887.965 5944209.795 7300421.953 7990855.548 10663104.92 9706133.952 0 0 0 0 0 0 0 0 0 0 10050194.32 5999593.26 4966273.341 6553691.403 9994004.542 4659408.798 0 0 10368266.97 6369248.337 8667234.847 5579660.005 0 6450506.168 11941636.22 8112765.578 11398385.68 0 0 10437787.13 6443154.553 14763983.19 8638272.131 9683855.839 8468689.298 13779754.88 7065700.238 20286527.74 9695645.317 11835721.65 9822271.879 15160241.05 7259210.765 6554874.24 3854434.975 1151809.427 0 0 0 0 0 - - - - - 585.9158 26.1 4 585.999_60.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430930.3821 0 349587.1163 79184.38152 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 718057.1949 0 0 0 0 1234672.374 430117.7899 437035.0138 588062.6778 792532.5121 0 0 0 516280.4186 0 0 1186659.336 0 0 0 5587050.554 0 0 0 0 0 0 670161.5425 427803.608 535376.6499 0 533509.1085 0 0 0 0 0 371934.8122 0 0 0 0 0 0 0 0 0 0 934714.8643 508574.7107 495914.0887 585354.0032 0 0 53488.47153 0 119322.6546 233158.723 0 0 0 1809526.554 0 0 0 0 74293.89663 0 0 0 359487.4402 0 0 0 0 0 96626.48417 87910.76222 0 739082.289 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 497736.9998 308743.6604 1077269.757 2201672.05 83548.14728 0 0 0 0 127319.1439 280288.7674 0 0 67637.61043 1236990.05 0 0 0 0 0 0 0 0 0 0 0 0 0 155362.862 158917.8013 1426950.682 0 0 1272325.882 0 0 0 0 0 0 0 0 0 1261667.691 0 0 139948.7873 426774.7382 0 0 0 0 - - - - - 585.999 60.2 4 586.1027_78.1 1346283.987 0 0 0 2656102.048 2539013.332 868249.8413 1294613.603 1522740.147 2334539.164 2117958.879 2034456.697 1511488.182 2216214.149 1481646.623 3134308.894 1988189.488 1060627.913 1794265.791 1505465.354 1898822.482 3581298.252 1397548.506 1741805.057 2441469.912 2517559.305 2264969.323 1927689.966 2699058.873 2421356.573 2051553.11 1672423.952 2349561.159 2627127.002 2392967.608 0 1992576.499 2910047.583 1464425.946 2104129.09 2616177.681 3508117.053 4185952.413 3407498.75 2984443.702 2563506.833 114137.0207 130058.431 101030.6058 0 269748.2452 245824.1153 739836.5882 607872.0607 1569910.403 1134927.539 2114351.54 1565682.111 1623519.836 2555881.32 1681300.862 1679494.941 3239607.177 1972418.457 1933948.843 1434383.092 1275035.399 2836937.47 2113173.328 2275861.835 2207842.833 2051901.498 697885.0161 782118.3007 2683964.987 3883345.014 2844724.122 2179554.495 2263161.277 2709746.911 3016973.434 2532927.908 2798499.623 2971190.462 2866105.647 4227096.901 2305288.575 2615672.946 2246554.524 3439073.981 1829747.887 2105662.531 2182279.662 2273127.821 189462.1706 267571.9717 129200.2651 385080.4482 374723.4117 335728.6039 619003.8181 597989.9224 2529034.763 1575402.275 2803926.638 1908611.438 1921216.657 2189761.582 2336415.777 554614.5533 2770071.693 1911369.287 3358679.712 2666236.587 1377177.938 2162862.652 1852019.673 2080145.389 2215196.156 2214692.662 603316.5654 558269.1085 2387439.222 2076444.22 3743521.71 2696076.897 2435150.325 2558210.786 4404584.482 3290445.214 3069817.012 2361857.498 2485521.827 1576779.9 3323971.101 2205470.599 2373804.601 2479135.572 2602193.434 2094391.025 1694270.092 1497384.074 329868.9068 368091.2571 259921.8789 545580.4243 670352.1274 667865.3169 745566.2371 809151.3176 2322005.333 1326520.509 1388016.587 1318202.425 1834954.766 2278272.398 2476719.169 0 1764258.254 2405014.762 3257403.311 3727527.22 2523699.101 1601845.537 0 2300854.801 1877623.353 852089.2261 817031.9018 2240347.215 2377905.94 2744322.089 1122760.819 2205345.754 2330836.186 4109783.04 2352610.332 1774335.158 5561307.54 2165197.495 2969553.674 1887623.812 2910411.216 2472185.401 3091316.242 2109049.031 1630921.932 635554.1276 640593.9028 505479.6495 1839442.08 C18408;C18694 Acrinathrin;Brodifacoum M+2Na-H;M+ACN+Na Multiple NA;NA 586.1027 78.1 4;4 586.2756_27.4 95132187.84 92104473.84 50799567.47 50356149.62 2002002.585 2279648.365 0 0 7000380.139 0 2937363.716 4170233.605 3166787.417 2145619.936 3404726.959 3716401.841 5864045.032 2747848.899 2038882.702 2726529.086 3597423.4 0 7512763.559 2526654.065 0 1942920.472 0 2825851.67 8711565.606 33825739.59 2653941.647 2675237.125 3998936.133 7573653.533 2106239.833 4228073.836 0 2380418.552 3489420.789 11009183.66 0 2779103.486 8132942.47 3139819.279 0 2265734.672 35614508.55 55749382.13 51288993.98 69527981.27 39045898.75 52288624.36 0 0 0 0 2555024.981 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21741079.93 0 0 0 0 0 1469839.249 0 0 32784929.09 31476012.55 65685409.65 55987708.08 40976048.05 75253245.24 0 0 0 0 1031907.531 0 0 0 0 0 2706322.886 0 0 0 0 0 0 0 14883472.46 0 0 0 0 0 15797168.26 0 0 1062392.456 24270978.85 8606553.645 0 0 0 0 0 0 0 0 0 0 0 0 34968138.48 31731663.92 55645043.55 44708360.32 46000694.65 42761955.51 1464447.352 592119.1489 397766.7569 0 9508321.958 0 797866.8729 693440.9529 0 0 30199954.08 2223047.099 0 497889.0092 0 0 0 11923615.89 1030370.568 0 0 0 6206614.448 3105969.134 4403670.134 6826636.95 6680721.751 0 1705422.809 1339805.511 619692.1564 565702.5189 0 0 0 0 1713120.055 261087.2065 269818.0129 33792261.85 31917516.48 54299451.83 111606722.8 C00486 Bilirubin M_[+2] Unique InChIKey=BPYKTIZUTYGOLE-IFADSCNNSA-N 586.2756 27.4 1 586.3085_62.9 6818643.869 9491214.329 8390259.494 7938988.348 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7779489.923 8928472.424 36829336.15 11471153.99 15638442.93 10607899.76 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14067799.9 17939467.96 12102573.13 10773029.76 8964125.645 7166334.226 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9842010.199 45626210.31 7831134.955 7549048.34 7803318.239 43927721.28 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8760079.433 9691280.555 5660811.326 30916488.26 - - - - - 586.3085 62.9 4 586.4191_26.2 0 0 0 0 0 0 4319384.699 5118489.602 5783156.259 5097137.776 4911857.94 5087481.853 7173039.529 6168043.601 6069288.682 4435978.66 5346099.948 5635238.085 7497025.959 7949535.014 4527739.676 5528835.154 2336777.881 6151464.773 0 0 5702901.147 12321679.85 3920099.498 45544958.02 7341850.261 5220996.924 2493700.088 4718433.509 6544272.218 24308477.88 5731697.471 4803129.221 4476835.76 6380181.235 4951088.744 4242926.363 4953618.247 4534391.901 0 2250434.997 0 0 0 0 0 0 0 0 18297322.87 5116845.887 0 3716439.159 8879748.518 4409415.035 5274739.286 4761253.654 9424003.107 2987688.659 7059925.397 16764014.63 9343817.494 5878056.505 6779218.957 190869.1397 24320422.7 12297121.96 0 0 3854440.436 8734463.805 8502370.402 4832201.035 6230856.416 1358041.037 7448377.862 5320669.352 20971645.97 6879623.056 7761240.943 5522148.928 9779905.598 3925425.963 2845832.044 3993497.099 3613045.223 5194368.027 0 0 0 0 0 0 0 0 0 0 6332849.518 9524176.963 0 0 11751923.91 19101341.72 25314071.76 10694993.91 4791963.359 1269217.219 7744888.036 8952879.461 14600104.46 3235909.272 6305902.548 13790482.77 5753385.264 4950470.464 0 0 5247252.299 1758784.025 11248921.75 6552649.253 2575233.555 3039193.844 10188845.54 5395376.282 3738198.833 6772195.535 17224893.78 8493639.263 0 1089349.137 2781760.873 2112221.598 9633618.842 11849035.15 0 0 0 0 0 0 0 0 0 0 6653640.374 3835338.433 2512279.374 2849166.328 5344537.114 2211885.207 25280162.7 36333867.12 7487546.984 3685761.51 6633103.695 4729570.202 0 4810154.199 8960431.465 6062723.904 9064668.161 0 0 6535258.788 3838661.293 13067958.18 4185746.855 5233260.937 4354786.404 8709178.909 4370002.449 19376988.07 3523812.518 7852986.707 4842812.275 13067679.26 3385253.961 2279643.968 876195.0743 0 0 0 0 0 0 - - - - - 586.4191 26.2 4 586.431_26.5 0 0 0 0 0 0 0 0 0 0 0 804511.9599 2345811.735 0 0 0 0 0 0 0 1212860.879 0 0 1008786.616 0 0 0 0 0 0 0 0 0 0 0 0 0 1134515.195 0 0 960753.2866 567625.8239 889474.6713 0 0 0 0 0 0 0 0 0 0 0 1911374.206 0 0 0 0 0 0 422602.5466 0 0 0 0 0 0 0 0 0 0 0 0 0 0 945659.2594 0 439998.7236 462685.533 588069.6979 0 0 0 0 0 0 0 824288.7359 934220.6136 783329.7848 668984.0841 0 0 0 0 0 0 10380417.98 0 0 0 0 0 757622.2068 0 0 1164982.413 0 0 0 0 0 0 0 796035.6647 0 0 739907.1398 0 0 0 0 1289095.824 0 0 988781.5156 0 0 0 0 0 0 0 1002912.892 1097664.461 671332.8371 0 0 0 0 0 0 0 0 0 0 0 0 0 0 558519.9434 488848.0487 0 1153152.947 0 0 0 0 0 1387227.005 0 0 1102417.038 0 2703473.73 0 0 0 1248453.296 0 0 954031.243 0 475507.1576 0 607942.024 0 0 0 2189439.375 0 1715603.037 0 210905.4759 0 0 0 0 0 0 - - - - - 586.431 26.5 4 586.4518_26.3 0 0 0 0 0 0 3948548.317 9880102.695 12707475.06 9023260.976 11199304.79 15259626.87 26888135 13964400.47 15979204.34 13011991.87 11635120.92 14087815.86 22288607.85 10986954.19 11442077.18 11861865.11 0 20611875.18 0 0 11813599.67 31397915.42 5230422.893 0 23682729.63 10746163.53 0 10877613.2 16074693.03 0 14631888.67 8735623.39 8652462.789 15472043.2 13739719.63 10181185.75 10438933.39 9081024.341 0 0 0 0 0 0 0 0 1999235.817 1167486.705 22530805.78 11508447.63 2317794.788 12905936.64 17123041.91 12237187.9 14252545.23 12377346.64 15915844.76 7730118.609 12166542.78 21953150.33 16267422.58 12029184.89 20074584.74 9299302.581 33765264.87 18463757.55 0 0 12997745.29 20573465.04 18195091.12 12250022.71 14241938.72 10643647.35 15580759.61 12588821.18 21694188.3 14263386.73 16692440.37 15910289.35 12468617.07 13266981.47 13324689.24 11403699.63 11216177.5 17328666.59 0 0 0 0 0 0 1039443.365 1036794.889 1106649.345 1151429.301 14220952.43 18357954.08 10415342.24 9675810.284 18849443.88 30146456.9 32063940.4 16255855.7 12162761.76 8796285.822 14824307.07 16940584.87 19337891.23 13185759.39 11171865.78 19565129.57 15269635.55 15086480.98 1157986.962 1399558.737 13980127.79 14650158.89 14495963.72 11461352.31 11774413.11 13219908.8 17084957.69 12352335.17 12368764.03 13197518.67 23893856.66 24033594.47 11539430.28 10942447.71 12594220.93 13586112.79 16632547.54 17661408.43 1616271.989 2297014.664 0 0 0 0 0 0 2053660.905 1975938.194 15644383.88 11754915.96 7987864.551 10745890.97 15727034.38 8706765.768 0 0 20050173.04 10808254.69 13834354.77 12099449.47 0 11270447.7 22575850.61 16380673.52 21387826.93 2132124.676 2729176.319 16937889.04 12111370.93 23336410.74 12703109.25 15587794.43 13865190.5 21823548.42 13241979.97 33086830.63 16305953.04 18642304.33 16726516.44 20822292.36 12940671.6 12652498.18 7706367.971 3190075.339 1948197.928 0 0 0 0 - - - - - 586.4518 26.3 4 586.4962_58.3 0 0 0 6005760.27 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2651589.411 0 0 0 0 0 0 0 0 0 0 0 0 0 3345056.092 0 0 0 0 441403.6944 36946.79154 312409.0873 1785493.251 379702.4793 3028472.022 0 0 0 0 0 0 0 0 0 0 0 0 0 0 446957.5163 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126406.4883 0 0 0 0 2875603.063 1544800.393 1936652.731 1064472.904 522701.5174 1536247.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5417321.154 0 0 0 0 0 0 0 0 0 0 2753171.707 0 0 0 0 0 0 0 1295921.606 1470191.959 1017074.199 1496586.809 381253.0018 319872.1304 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 440015.2659 0 0 0 0 0 0 0 0 997234.2761 1286410.119 1152464.249 0 C15886;C15900 34-Dihydroanhydrorhodovibrin;Spheroidene M+NH4;M+NH4 Multiple NA;NA 586.4962 58.3 4;4 586.54_28.3 1202043.42 0 0 0 804700.892 875044.2256 1337550.047 1063991.629 1432702.554 934174.643 716546.5213 970285.593 1420095.972 841151.3865 1172266.28 733702.3171 1142892.846 1233608.846 801026.6576 930719.0116 727955.6124 938627.3313 1019657.23 3799076.426 622269.2784 671255.6633 1067809.801 1011383.815 949595.5256 0 853900.9117 1103474.744 829537.6035 690822.0544 1278407.989 0 957158.3389 3483247.847 1216218.265 1202041.433 1170118.292 954689.2602 756890.1372 1006243.521 756776.2933 607262.0382 0 0 0 2149164.097 1865359.169 0 1226615.757 1064492.148 1151576.443 1665560.888 267861.7655 1324750.575 2201795.051 540837.8143 951312.6614 425909.1903 151058.4505 1024766.919 662458.8497 1545548.932 1117122.196 1661020.11 1108238.263 1187611.667 1425800.774 1180919.709 1105689.118 806965.9829 1018602.104 1103052.947 1192092.614 1460365.617 1310159.17 0 1533935.456 1235298.441 581169.5079 1575201.323 1404055.99 1276486.346 1659461.796 1200590.367 770034.2065 1172374.816 923146.0629 972372.114 237802.3455 308505.3033 0 0 545739.3881 1255948.061 0 0 228342.9603 316443.6256 743139.3661 1243090.321 1028228.259 1637930.644 1278720.118 879416.5668 1090650.182 549601.5039 1383583.785 2452892.031 1398416.99 1738358.636 997734.2106 944515.3041 1748167.329 727091.7467 910208.096 1523479.226 367701.61 245494.2681 1232423.884 1144323.219 1550016.223 656180.1483 1062342.59 737376.5103 587417.7574 1468810.166 1397901.119 1620907.411 1072539.844 1512192.315 705998.6945 1371220.74 1772459.7 1990413.416 1144338.526 1295482.609 0 0 0 0 0 0 0 4757142.681 693515.874 675918.1842 761600.6275 1132429.619 941163.4503 826372.3765 870592.7917 704876.7522 1679025.771 0 890282.0335 871432.1768 842344.1689 1038213.353 622627.3197 1295156.802 1009721.976 1192889.482 1176246.357 626485.9464 668985.6879 737416.419 701031.5083 2075837.089 808930.4534 1483188.178 1056252.017 1450837.406 742450.6456 2997276.187 0 1234879.362 1484140.988 1288944.452 2014626.035 1641308.726 1264676.437 800672.1849 623438.6229 0 0 0 0 C05413;C05421 all-trans-Phytoene;15-cis-Phytoene;Phytoene M+ACN+H;M+ACN+H Multiple InChIKey=YVLPJIGOMTXXLP-KEKOKYSKSA-N;NA 586.54 28.3 4;4 586.6397_56 0 0 521627.9291 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1615230.364 2008252.409 1617032.278 2250847.979 1121044.728 1846319.055 0 2514131.823 0 2536209.524 394161.616 1129945.743 461994.9548 0 874634.2862 0 1276366.68 0 1120659.108 2060591.477 0 0 0 1324882.031 275039.0808 1302068.337 0 550804.2732 796356.2308 0 0 0 0 0 0 0 0 0 0 0 0 4116553.311 0 0 3485784.136 0 0 6655678.43 1051728.061 1462196.23 2269068.084 1585318.818 1230124.12 1366761.097 0 3050888.076 0 0 0 2283393.006 0 0 0 0 0 0 0 0 781949.1453 0 0 0 3536147.815 0 132649.937 264666.5167 1261631.248 0 0 0 109052.019 0 0 0 0 83982.40091 0 4118616.814 0 2303556.956 0 243287.8525 0 0 503583.2447 0 808778.0092 1060939.064 2146171.51 2104420.329 982592.4335 1604566.179 307317.9778 988644.067 0 0 248890.9105 190041.5768 0 0 0 0 2483864.417 0 0 0 0 0 1521548.684 0 185262.179 176749.8559 173066.4962 0 0 0 0 0 0 0 0 0 0 0 0 1387216.779 0 2399170.328 0 0 0 1387173.928 1777490.459 1910167.515 0 - - - - - 586.6397 56 4 586.7268_68 166040.134 0 0 0 602007.8948 375859.2215 1681644.145 1953650.265 1367011.596 1913552.362 1677097.876 1562648.464 1153560.842 1625579.687 1754238.512 2037604.187 1487206.503 1597277.338 1913994.707 1158103.938 1014554.96 2547853.207 3286812.965 1765622.994 525360.3635 2957978.254 4038489.222 787891.4263 2218301.953 7535074.122 2006377.197 1698116.495 1735585.258 2381799.041 2004989.884 4460092.568 646829.7297 1723682.744 2527191.273 1514656.795 1531426.006 1820686.738 1909903.019 2055163.817 706520.8694 314294.689 0 0 0 0 0 0 2703690.02 3044571.727 1924393.065 2542604.132 2223238.819 2961168.885 2795661.551 1680076.175 4296469.319 2680504.811 1202434.088 3563191.41 2086364.939 3421193.873 3609080.25 849244.5703 899266.0684 1917756.521 3107594.498 1240335.262 2597083.141 2521256.131 1756416.584 1152941.636 3230272.707 2564452.008 1786285.01 5758374.306 1070078.182 2075460.492 914363.9009 1479568.272 2138278.274 745752.8306 1035683.828 3292944.106 1651876.565 1476831.287 1945923.513 815754.7652 1852096.741 1238986.791 312976.2314 413087.3804 193996.5706 183683.8877 0 407058.6931 3465086.741 3786821.486 1442142.921 2485296.424 2302776.563 1262021.902 1256783.838 2492579.306 986029.2691 549635.4338 2596976.793 4165706.42 1139371.882 922063.1495 3370217.021 790068.6266 2197432.278 1951675.446 2660578.339 1287412.738 3558654.468 3950578.097 3148746.362 1178536.423 1934583.845 930394.8168 1376804.471 3306404.077 837113.1229 1258016.278 1922797.908 3205796.518 711516.0326 944207.5973 835884.9816 2648949.094 2492408.155 1646392.638 1451046.652 1932697.673 2748933.009 2480261.161 434655.5338 198453.2352 0 1345244.656 0 979201.2116 4143882.208 4492400.136 2449493.937 4751483.233 3803038.117 3195328.847 827453.7302 2797207.671 5075490.114 5353922.979 1862499.348 2069771.254 1231091.646 1127844.532 795738.322 832693.4637 739232.832 1525589.815 1053848.776 2494134.146 3622198.526 1076256.381 1024029.679 983889.895 3247911.166 1006792.868 1051403.754 924379.5986 1155145.924 1784519.123 922498.1047 1730793.216 960860.5845 999045.0998 1372758.17 914951.0728 1064217.503 2414765.144 2661346.749 996006.9153 936838.8221 859992.828 652138.3657 - - - - - 586.7268 68 4 586.7452_31.6 0 3071737.392 2074330.483 3015223.685 0 0 0 0 0 234768.5323 0 0 655654.0085 914247.4486 896337.6603 375993.118 297272.0405 622433.3608 0 0 1980583.099 0 450692.8939 0 0 0 0 0 0 0 1210928.094 0 0 576132.4524 0 0 0 0 0 364046.9999 0 0 0 0 0 0 3016061.194 3517995.124 5761853.105 7487602.317 0 0 0 899772.4979 0 1493206.236 1692523.23 4082237.749 3019497.256 878560.4607 0 875003.6751 0 0 572829.4664 0 1006583.205 0 587059.3234 484572.0301 0 645091.7739 743238.6415 607764.2567 453914.6848 615047.5864 920260.437 700939.4427 1021183.707 0 743765.8341 759149.9768 912694.7796 0 0 894830.135 0 0 0 0 0 0 0 0 0 0 1986206.796 0 4592454.188 3282527.795 624467.5801 0 1133501.163 1013180.295 197495.6135 0 895812.4707 1538860.917 0 0 0 923095.7528 0 633861.5699 1427063.503 0 3915534.148 0 0 321252.136 0 673725.4067 0 0 258621.4855 0 0 902598.2629 0 0 442725.8991 0 0 737112.2852 0 0 0 0 0 1945870.469 0 0 4395124.741 2969896.395 0 1870622.979 4380400.793 3899146.728 0 661018.0624 237489.1827 0 0 0 0 0 0 0 902935.5465 0 0 0 1212304.423 502996.838 0 4391384.226 545627.9205 269816.6726 473449.7787 1378978.176 131677.874 511000.481 0 324864.7238 451469.2861 0 0 1230006.179 0 256954.2158 0 1299021.827 0 0 0 0 282639.7622 5225907.252 3508784.33 3910011.05 0 C16246 35-Dibromo-4-hydroxybenzamide 2M+H Unique NA 586.7452 31.6 4 586.7556_48.6 0 0 0 0 0 0 0 1332198.724 0 0 0 0 0 0 255966.2752 94336.78489 169881.1344 307992.9546 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160739.3962 0 616391.0485 0 0 0 0 0 0 0 0 0 4128069.347 0 2379050.339 0 0 0 325323.0611 268984.025 0 0 288192.184 0 424752.9584 0 0 268676.8996 0 0 0 0 0 0 0 253771.8247 228213.9823 0 267426.4602 346042.5683 346342.792 183072.4547 0 0 252741.0071 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3169578.221 3426439.781 0 0 150542.7046 393045.1846 0 0 0 0 0 0 0 0 0 1001400.087 0 427314.9133 0 0 207058.9991 1119026.504 0 0 220322.0395 277052.0137 0 0 1316444.844 0 0 195249.3249 0 0 0 0 0 0 0 0 0 0 0 285639.6872 677131.5812 200593.0378 0 0 0 635139.4873 0 0 445448.2182 104448.2893 266617.0409 0 679054.9926 0 0 0 0 0 277136.3515 0 0 1439814.418 1484230.411 517580.1164 0 0 556558.459 380424.5594 331818.8765 156425.5694 178562.5852 0 0 536270.2083 637583.2615 0 566042.3887 464035.2791 0 148610.7794 0 561520.2477 238240.7597 0 0 124289.6495 168430.0486 0 0 0 0 - - - - - 586.7556 48.6 4 586.8368_66.1 1139566.574 0 659409.5606 3917540.862 1260089.645 400533.2899 1085357.28 4078517.191 0 4154193.215 3628870.771 1586222.686 3327775.349 4031082.662 2112238.904 1823868.796 3405392.23 629955.1522 805188.4206 1757806.046 798667.3106 3589833.154 418786.615 1951067.077 286579.6283 0 1769070.378 0 2584259.397 4596790.514 4035517.688 3451158.942 3619938.293 4043149.032 3508959.167 0 1637048.705 1604726.053 1974819.498 3174861.283 2521821.42 3342090.774 1702366.261 1913737.032 1806942.233 1165963.483 0 0 0 0 0 0 1605740.562 716277.437 2711546.412 4300395.711 2678107.254 1365913.259 3244193.938 1971943.117 2802034.163 1473663.975 2450286.042 3489893.654 2548246.491 1868135.902 2279913.07 1076025.579 2168156.142 2291570.526 1927678.775 2438736.813 773162.8439 593900.6468 2638199.873 1958051.236 2853781.631 4740928.989 2397372.602 2711822.615 4198709.058 2528351.424 2879585.751 2212086.644 2724790.344 2601490.81 2674863.842 3518221.085 2095124.559 2813218.973 963192.1648 3366136.695 1097991.324 1139130.908 1636338.494 0 0 0 2627944.605 1955092.6 693971.3875 916088.0608 2203283.828 2008025.545 3362111.376 2969027.36 3301823.22 2109540.741 3068010.079 1275836.312 2951609.042 986022.6102 2106873.369 2604123.115 2540996.609 3619001.215 4311179.315 1014684.784 2676443.958 1150566.61 473983.0604 494503.0422 2101581 2169963.792 801755.7866 3018371.241 2607629.279 2979980.516 5147558.332 593132.8877 3811932.973 3567113.754 1542345.899 2942235.399 1719779.514 3482040.597 2532601.65 2861902.078 2687855.832 2536747.688 1241870.112 874575.5015 4026922.036 0 0 0 302230.0569 2888054.747 1107198.999 686846.9042 5286659.272 2413005.401 1777476.1 1931243.262 2460307.799 1844690.046 0 3113975.643 1053665.944 3014314.601 2257837.589 3673700.524 3643097.526 2364779.579 0 2395953.285 1487037.098 657170.6687 565938.4712 3684253.912 888753.4765 1273517.223 1696647.641 1068718.618 714525.661 2096186.17 0 0 4628980.76 2246754.931 1742237.915 3677739.865 2702502.519 1738896.935 3716215.337 1886643.577 1902024.025 0 791133.5109 0 1798729.775 - - - - - 586.8368 66.1 4 586.9074_35 1792856.907 0 2703916.42 0 1483679.659 1406189.684 4436463.482 5897463.703 7384986.114 7805246.207 7148847.215 9377965.376 9604195.125 7990460.52 10337305.95 6637133.508 7188609.038 7823109.58 10541457.61 7476461.327 8746717.392 12178152.34 1192701.539 12121740.84 1327520.874 1549413.285 5807723.862 15674056.37 7015102.406 22738303.58 11390495.54 7385532.126 1219173.284 9726960.907 8144842.783 18734207.59 9263519.648 8116782.9 7130033.448 11791094 7102747.879 7693752.828 4783679.347 5598220.895 1650326.279 1467291.913 1918130.599 1698501.938 0 0 0 0 0 0 11467872.6 6511803.102 0 6192781.343 9690576.824 6027779.247 6967636.853 6326688.874 8076784.402 5965306.835 9942992.292 11838704.83 7427680.769 8351521.049 9349685.557 5632619.599 20088360.75 11724046.09 0 0 6571272.44 9976129.376 5971764.189 6800695.97 8729619.551 5158121.295 10320399.57 7399098.535 13153773.69 9276897.287 6966388.363 10932468.54 6157807.807 7495442.518 6308640.193 7875458.41 11331905.33 13267412.79 0 0 0 0 0 0 0 0 0 0 5537769.641 9334933.205 5371614.441 2448487.814 9616489.611 12065967.65 16113449.16 7629230.564 8809414.523 4223185.977 8123399.325 8634063.481 9573046.395 8052574.464 7165727.512 11375467.15 12654763.19 7487696.167 0 0 10085835.17 9652019.882 6579448.235 8706917.759 6681697.32 9881333.128 9604443.916 4478295.725 10276769.45 8163034.095 11502523.57 11202755.04 8021423.847 8039867.39 6117843.407 11314282.79 10306035.39 10584354.56 0 0 0 0 0 0 0 0 802420.6163 772348.3432 9834659.204 6074745.566 4060975.873 5829611.575 7328826.255 4561733.93 15717192.64 23402867.51 11725632.36 5992966.567 7802965.851 7338280.608 0 4342576.096 9320449.931 7951162.512 11690980.89 811248.2575 808555.7955 11097711.77 9102814.497 9926165.73 5186217.8 7706352.673 9093591.637 12013047.21 8133537.159 14974099.65 11019247.59 9304314.05 7523698.255 11761146.53 6376119.298 4984326.927 4225662.552 949245.1082 865169.4652 0 1599832.276 0 0 C18237 Molybdoenzyme molybdenum cofactor;Molybdenum cofactor M+ACN+Na Unique NA 586.9074 35 4 586.9174_26.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12325999.78 0 0 0 0 0 18139876.64 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3528003.664 1231426.8 0 2090026.216 2339497.466 772944.9939 0 1198593.541 0 0 0 2263528.896 0 0 0 0 0 0 0 4491116.214 1159331.773 1789992.848 0 12064750.66 1150483.054 534785.5765 1875860.404 1081818.016 0 1087796.929 1772241.629 0 1687299.856 0 1343825.403 3178063.235 1397242.824 1591345.378 192073.1415 227926.6758 0 0 0 0 0 0 0 1516084.188 977383.6446 2878551.706 0 509896.1118 2122993.922 0 3307770.417 0 0 859539.972 0 1485478.971 0 489025.777 1059339.643 0 1362107.404 2756646.316 0 0 0 0 1216929.445 0 0 0 2415627.307 1750784.513 575536.1235 748669.2839 2719762.251 1387732.419 894836.6057 0 0 0 0 1363035.261 0 7943255.177 0 0 0 0 0 0 450179.0846 292688.488 0 387100.9485 443881.3342 0 414484.5747 0 9122393.641 26023649.12 0 0 590201.0913 0 0 458258.4531 0 884900.0674 0 579864.7958 638380.0913 480154.3162 0 709967.4626 0 514180.6242 0 0 0 0 0 698609.2843 0 0 590134.5101 0 0 0 546972.1412 0 0 0 0 - - - - - 586.9174 26.3 4 587.0032_60.3 2858680.11 2655815.306 2932670.575 2012443.443 5920094.608 5402565.811 2819539.8 2110562.599 2077077.436 1435191.08 1441163.24 1300734.624 2021907.332 2393066.138 2445469.255 2049540.198 3441045.292 4280444.236 1843464.653 1550609.065 1534457.772 2762560.953 5708964.212 2960347.325 4903781.068 5789983.001 2888828.122 1444174.21 1922736.923 0 1946134.651 2397600.604 3010192.722 3228261.383 2873848.27 2071583.088 1431648.917 3296956.943 2876820.596 3435503.457 2900034.6 3647416.235 1704472.421 2373686.747 6008371.949 5192016.714 2567965.998 2262831.72 1935503.577 2248577.695 5712605.044 5673964.524 5004269.484 5159599.658 2047285.679 2039758.268 2194454.102 2233084.288 2250674.176 1260822.05 2433370.83 2729813.628 3007762.387 2918970.797 2822347.541 2824198.322 1472618.859 2438712.494 1457077.804 2186135.631 3191862.054 2981164.865 4993056.01 4256776.461 2026783.566 1813172.716 3192992.099 1676459.43 2139108.901 2578408.902 2267187.981 2336175.233 1564057.171 2294168.117 2389909.611 1163460.549 1910647.596 2805511.111 3341203.595 2274527.96 3340219.075 2755403.382 5223347.43 4666309.534 6179289.609 6014978.207 2492822.022 1717021.534 4648695.428 4200807.627 5421202.649 4753303.665 1171605.641 2452672.534 2319358.179 3163136.332 1653556.126 3986602.861 1306227.912 0 4905398.666 1553933.472 2837542.745 1200069.74 2155016.02 3111846.322 2704115.336 2027718.282 1770527.961 1768914.052 5002901.371 5191479.58 1578206.079 3350744.097 2610544.84 1803873.389 2886309.33 4243396.475 1824766.198 1576999.033 2337468.619 3016981.112 2338217.354 1837054.313 1497560.056 2576888.68 1805477.144 3290919.461 1820630.895 5591290.634 5426132.382 4871207.357 4207520.174 4547740.487 1734650.984 1201045.278 2139143.517 1707235.307 5140872.103 4875139.597 2608860.85 2542987.986 3672900.936 2853600.886 2765115.018 3635508.138 3445710.204 3921900.052 2455431.844 1197438.512 3057547.22 1505649.272 1959274.233 3110141.158 1805521.371 3353044.755 2988828.274 5452869.549 4612429.328 5400117.031 2916184.145 2775300.159 4110249.84 1380863.097 2091103.645 2575682.363 4246076.821 2527779.314 4314359.566 2758816.566 1845001.658 2783571.872 3604584.508 1713385.221 2029953.051 4471139.895 4801204.648 1903995.305 1598669.121 1490520.517 456683.1277 C08105 Cefonicid sodium M+H Unique NA 587.0032 60.3 3 587.0786_25.1 0 0 0 0 0 0 0 0 0 0 0 0 505424.8331 0 611983.7532 0 0 0 0 0 469731.235 124157.0711 0 0 0 0 0 0 0 8658425.107 0 410993.8707 0 227317.6864 0 9003114.852 0 0 0 0 0 133864.1322 0 0 0 0 0 0 0 0 0 0 0 0 2812160.397 0 0 0 0 0 0 0 1277293.976 0 0 1855635.185 0 0 5493884.068 0 1206986.686 0 0 0 0 0 0 0 0 0 0 0 1053850.095 4319326.65 1489578.939 0 0 0 0 0 0 2524937.408 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3133236.877 2621010.243 0 0 0 0 0 2590065.029 0 0 0 0 2580596.825 0 0 0 0 0 0 0 0 0 0 0 1228817.445 0 3099728.623 0 2091977.349 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1057582.439 0 422130.1488 213718.7547 0 382385.3809 6618835.87 11381528.16 457737.7967 0 1042063.553 0 0 0 928381.3134 0 648895.4796 0 0 0 0 712682.0791 500385.8019 0 0 0 1199885.35 0 0 1122080.518 0 733338.0682 0 0 0 0 0 0 0 0 0 - - - - - 587.0786 25.1 4 587.0897_25.1 0 0 0 0 0 0 2109526.008 2119734.989 3014652.872 0 2816232.218 2607172.344 0 0 326506.7776 0 1343412.677 891028.6518 2514408.696 3231553.537 0 0 0 2746078.543 0 0 0 7460807.873 1509933.496 0 0 0 0 0 0 0 0 0 927915.5684 2842458.99 3642540.56 0 1809953.526 2028721.101 0 0 0 0 0 0 0 0 0 0 3925860.162 1451644.179 0 2697943.801 3340031.252 0 2570616.476 4104615.794 2999530.057 0 2752811.464 1304163.123 0 2940944.822 0 2565235.362 3290437.981 2412363.733 0 0 1809748.683 2560945.729 0 4039266.382 0 639841.7957 8446135.881 3272669.551 1879066.536 1634150.284 2425880.983 0 1818884.178 2254128.88 2149254.838 1599807.513 2281182.914 756522.8683 0 0 0 0 0 0 0 0 0 0 1454898.156 1993959.657 2999784.947 1704158.778 7399695.635 2482164.599 3108205.617 0 3788701.45 0 1288625.595 1343239.789 1283207.559 0 1825533.238 2676210.985 1632028.772 212773.6955 0 0 757641.4359 5206753.111 0 2056726.801 4315623.04 1957697.138 3853688.235 2905721.664 2457424.795 591803.2101 4311960.332 875470.5988 4180179.806 153156.15 529271.22 1639063.242 2027759.886 3366405.09 0 0 0 0 0 0 0 0 0 0 1327945.846 1115178.765 699391.0368 1165658.344 3019408.1 803615.2334 0 0 3400838.75 0 1973500.489 2568061.651 3782839.595 2272964.401 0 6708799.252 1507162.549 0 0 2180694.664 2839524.015 1735581.423 2118432.87 5816353.236 3954626.228 0 1014997.807 2102594.494 0 1319106.662 1654673.999 359807.9009 3440338.388 1413248.078 0 0 0 0 0 0 0 C08722;C09758;C10522;C16764 45-Methylenedioxy-6-hydroxyaurone;Isochamaejasmin;33-Binaringenin;Pseudobaptigenin;Rugulosin 2M+Na;M+2Na-H;2M+Na;M+2Na-H Multiple NA;NA;InChIKey=KNJNBKINYHZUGC-UHFFFAOYSA-N;NA 587.0897 25.1 4;4;4;4 587.097_78.3 1853022.66 0 0 0 4249262.828 4542017.526 2055521.735 5457988.319 2629935.908 5197974.639 4978060.897 4696550.539 4520980.571 3997445.937 2911683.317 5260277.726 3040848.946 2100601.735 4871828.624 2769078.042 3887372.046 7297053.115 2618543.12 2915653.323 4339978.174 4883022.812 3534862.635 3304024.857 5981278.547 3451551.013 3652265.691 7805127.661 3645448.742 4645196.231 5815889.035 1717378.772 3719933.001 5242851.023 2713019.842 3781885.695 4663691.833 5994112.695 6815258.38 5995537.002 4840073.923 4588229.616 310529.772 353518.1129 0 373038.2306 571270.1755 604028.9525 1347476.092 1344066.493 3494736.457 2262296.216 3472374.324 3114338.186 3016208.574 4288200.475 3275656.205 3478967.463 4996963.562 4724887.419 4293019.443 2702078.591 2420297.93 3661181.233 4009839.38 4222938.082 6751904.821 4687686.436 1304020.856 1378211.117 4519121.027 6368484.479 4677634.261 4004377.324 4102534.447 5523162.83 5396866.952 6267110.724 6856972.44 5103423.408 4627423.22 7851208.856 6840829.076 4813147.457 5124287.662 6025194.695 3028420.852 4779407.902 3419395.576 3388633.838 670453.9253 696702.4904 333511.6879 518377.7759 921173.4205 890994.8523 1343089.946 1186675.365 5501484.168 2978100.302 7132758.431 4092624.596 3821575.339 4416206.156 4323760.099 1694867.109 4308741.218 3178811.932 7538845.652 4388402.346 4164062.466 7196764.21 4967877.58 4047206.151 5367008.797 4766848.347 1100470.548 1047306.513 4320063.47 4235129.064 5170952.919 4775545.799 3264934.348 4730638.17 6467500.799 5051110.633 4938883.55 4098744.604 4466843.577 4233900.642 6465112.464 3824355.152 4464860.296 3422558.409 6230913.326 3865588.25 3092830.953 3125451.841 798610.9907 823278.5527 589489.5197 1076538.901 1437732.159 1264686.013 1429727.516 1436716.227 4769451.458 3609897.493 3228025.372 3010925.722 4702326.087 4977785.883 3517547.708 2980277.381 3410593.066 4059026.309 7554731.052 5591808.463 3512714.28 3730247.722 2113377.601 3684856.362 3093888.626 1499740.176 1574947.707 6736204.615 4463582.407 4791726.265 2294533.57 4854262.311 6303688.2 7969119.68 4763810.939 3594459.099 9932786.891 4014365.435 4245368.333 4483556.625 4712067.724 4711768.599 5451136.557 3260121.158 3432256.855 1478046.596 1370580.341 1053015.611 3226843.766 C08722;C09758;C10522;C16764 45-Methylenedioxy-6-hydroxyaurone;Isochamaejasmin;33-Binaringenin;Pseudobaptigenin;Rugulosin 2M+Na;M+2Na-H;2M+Na;M+2Na-H Multiple NA;NA;InChIKey=KNJNBKINYHZUGC-UHFFFAOYSA-N;NA 587.097 78.3 4;4;4;4 587.2777_26.9 24085248.35 33172877.93 10350852.54 15466422.75 0 0 0 0 1024371.1 0 0 0 0 0 0 442740.2653 309248.0553 0 0 134575.5372 275651.0901 0 1520276.596 0 0 0 0 0 2164838.114 0 0 0 0 577638.5158 0 0 0 0 0 3340669.894 0 0 0 0 0 0 9741138.769 11748596.19 22812637.29 25899951.73 12141758.62 11316566.16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9149682.997 0 0 0 0 0 0 0 0 7275980.485 7731702.583 20773975.87 24696979.64 10262494.02 10452081.16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5778546.673 0 0 0 0 0 4719064.861 0 0 0 5931014.26 2427554.646 0 0 0 0 0 0 0 0 0 0 0 0 12225201.02 10746561.56 25413602.84 24466837.95 10380860.89 11777991.7 0 0 0 0 2252010.552 0 0 0 0 0 6954362.302 678812.901 0 0 0 0 0 2835521.798 0 0 0 0 913908.6882 1379669.884 734177.1775 1114306.07 1241665.045 0 0 0 0 0 0 0 0 0 0 0 0 9175885.166 8595586.895 19625132.26 36263729.84 C00486 Bilirubin M_[+3] Unique InChIKey=BPYKTIZUTYGOLE-IFADSCNNSA-N 587.2777 26.9 1 587.3124_65.6 1067560.588 2115882.109 0 1545882.686 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1658338.704 2174779.837 1813013.418 1586274.192 1959262.861 1967442.551 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1979585.622 1599994.785 1426003.953 1934810.065 0 1933345.837 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1736276.908 1923836.463 1493042.542 2157142.1 2265713.996 2338916.146 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2540265.94 2272232.578 2174135.754 1198447.811 C07325;C10281;C13715;C14551;C15308 Ondansetron;4-Prenyldihydropinosylvin;Miltirone;Diethylstilbestrol monomethyl ether;Mestilbol;3-Hydroxy-1-methylestra-135(10)6-tetraen-17-one;1-Methyl-6-dehydroestrone 2M+H;2M+Na;2M+Na;2M+Na;2M+Na Multiple InChIKey=FELGMEQIXOGIFQ-UHFFFAOYSA-N;NA;InChIKey=FEFAIBOZOKSLJR-UHFFFAOYSA-N;NA;NA 587.3124 65.6 4;4;4;4;4 587.3916_24.2 0 0 0 0 171939.4317 92012.85038 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 613376.2877 0 213572.4238 0 0 0 0 0 0 0 885184.818 0 0 0 0 0 0 0 0 0 0 0 0 1130600.71 0 0 0 0 0 0 245956.2194 335688.0871 0 0 635283.1366 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310755.244 200580.9827 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401526.9432 330901.4189 0 0 0 0 0 0 163676.2501 162865.5082 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 715581.2617 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 901213.4011 0 0 0 0 0 0 0 327195.1716 515314.8867 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337927.963 98138.61715 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217470.5831 575506.208 0 0 0 0 C08957 Ilexolide A M+H Unique NA 587.3916 24.2 3 587.4112_26.7 0 0 0 0 0 0 1905886.8 2194000.181 4365458.331 3037852.193 3536311.144 3350307.462 5200948.77 3455645.095 3002444.67 3733037.906 2629857.908 2798785.535 3778405.599 3259856.912 3009531.068 4546983.059 730062.2793 3668074.863 0 0 2962432.086 6229195.517 2370326.648 0 6365190.998 2827858.59 1091576.505 3101703.81 2920271.623 27843636.08 3055612.734 1996788.759 2918802.898 4288075.427 3393808.035 3140342.719 2287708.78 2574915.578 0 0 0 0 0 0 0 0 0 0 5738028.82 2590766.457 0 3505313.975 7399814.028 6521800.729 2482037.726 3312017.337 6007762.372 0 1654781.468 3805453.087 2880819.12 3040465.613 3118018.655 0 9886952.495 5603677.137 0 0 2079663.516 8603601.667 11057727.3 0 8549343.334 1289093.829 7438009.046 1588041.474 4402058.134 9533532.778 6255197.917 6759006.961 3163412.699 3647678.341 1607554.741 3915651.759 2655172.627 2035576.458 0 0 0 0 0 0 0 0 0 0 2704154.592 1984377.211 1356899.494 0 7749293.301 11990296.76 12386328.41 7069259.527 1604410.006 4645036.403 4561977.867 9157906.091 11177183.52 5318995.098 5261255.163 5588171.425 3902960.243 3968067.663 0 0 3588901.236 8451589.197 1640351.342 2888806.869 865991.9278 3937308.983 4336428.879 3148071.632 1448551.529 0 7271084.545 5449521.94 0 0 1673206.057 3802254.445 4163829.006 5778946.845 0 0 0 0 0 0 0 0 0 0 3682255.638 1657033.905 2628861.104 1708150.198 2992537.795 1937655.667 18211555.98 24402362.79 4183539.395 2996118.76 3748389.496 2220602.877 0 0 0 3229086.529 4316028.683 0 0 2841098.455 3065150.967 5653761.533 3119440.677 3161868.149 2948617.671 3986190.634 2819144.034 5672788.231 3762770.355 3587291.393 2870549.597 3713992.739 2768431.398 2877632.158 1998264.785 0 0 0 0 0 0 C09235 (-)-Quebrachamine;Quebrachamine 2M+Na Unique InChIKey=FDNDLNFGITWTOZ-UHFFFAOYSA-N 587.4112 26.7 4 587.4255_25.6 0 0 0 0 0 0 11611279.37 16931367.89 15147730.92 18016908.36 14471110.84 33727065.69 44378564.34 38054377.84 18678598.86 24424155.79 15151549.59 17175224.1 43005508.98 16615835.08 16780390.92 23309443.82 0 32242103.72 0 0 24718083.84 41058391.69 10848404.96 0 36644065.55 19596046.45 0 13813589.79 16318326.5 0 24149077.23 22408930.68 13794334.98 14338605.84 23329784.84 25898778.63 22226775.2 18675443.26 0 0 0 0 0 0 0 0 0 0 39743914.21 16110444.74 0 17401104.25 26626266.84 16731156.81 33341042.24 18518389.7 27946858.76 7134137.46 18155500.17 28412081.82 18099957.51 20774290.63 25461521.29 16111546.02 53602042 26319435.83 0 0 15568515.41 33753665.2 30507197.59 11405130.2 22433161.12 11899036.14 17598628.76 27950717.61 24833427.51 35856852.47 20887818.47 25585176.94 18061593.9 11718990.71 20372867.91 18145748.68 14051760.38 20938340.91 0 0 0 0 0 0 0 0 0 0 24971154.19 45054022.25 15293234.1 13435801.73 44196392.14 38823736.52 51770135.52 20327225.41 16264015.66 12051883.16 19789805.56 20441024.77 24150891.1 23552869.77 13918529.01 31798383.74 19156212.12 25826729.99 0 0 14381077.48 23395996.84 16590397.78 30505336.96 26612573.06 14840428.15 18034090.5 15638508.79 21067977.24 22522837.99 27089123.07 26371149.02 18630206.98 19290966.64 14070934.79 15276444.28 18313863.12 28114744.75 0 0 0 0 0 0 0 0 0 0 21125430.09 15860463.48 13378375.39 14588581.66 20287943.32 15483316.54 0 0 24875817.04 13391441.72 18262378.88 17006183.42 0 29859663.3 57177398.26 20056722.98 27485723.55 0 0 21241837.55 16665002.46 44910064.41 16721586.52 27673996.98 17490920.23 31995625.52 24742579 40090774.72 20188213.28 22323603.54 36789589.72 24699960.24 27757046.44 16306145.28 9072696.249 0 0 0 0 0 0 - - - - - 587.4255 25.6 4 587.4579_26.7 0 0 0 0 0 0 0 1780655.78 1292884.481 1409211.835 1207733.968 0 2764820.673 0 1650582.563 0 1113828.842 0 0 0 0 0 0 1944664.546 0 0 0 0 0 0 0 0 0 0 1710476.696 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 689966.099 0 2694829.314 0 0 2999535.213 0 3044313.849 0 0 3922372.924 972504.6678 0 0 972270.028 3351493.434 0 0 0 1157596.392 0 0 0 837701.0145 0 0 0 0 1103012.725 0 0 2487500.481 1180302.014 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3171977.378 0 0 0 0 0 9129775.94 0 0 0 1029732.942 0 0 0 0 2568995.437 0 754658.7944 0 0 0 2735535.994 0 0 376105.2719 0 1578600.998 0 0 0 2338182.791 2240226.286 0 0 351497.0402 0 0 0 0 0 0 0 0 0 0 0 0 0 1547061.451 0 0 0 2347097.852 0 0 0 2447429.188 0 0 0 0 0 0 1821048.425 0 0 0 2396122.433 0 0 0 0 763815.7662 2187417.814 0 0 0 0 0 5088770.732 1122342.3 0 0 0 0 0 0 0 0 C05414;C19765 all-trans-Phytofluene;159-dicis-Phytofluene M+2Na-H;M+2Na-H Multiple InChIKey=OVSVTCFNLSGAMM-OUOOUFEBSA-N;NA 587.4579 26.7 4;4 587.5439_28.6 0 0 0 0 306273.8031 520429.8395 430155.3251 529459.5129 365430.3855 383931.6718 317483.026 0 386946.7607 251802.6087 1041704.317 1757620.891 528462.0633 775818.383 0 748253.1181 390451.4783 2376635.551 1645559.588 379880.6699 0 419004.577 574297.7041 0 246690.0949 0 600649.8126 434551.8479 0 678846.1689 0 0 0 2921839.592 424384.5154 779390.0218 403428.7183 2780806.901 331016.9458 314516.1463 820574.1898 528790.1718 0 0 0 0 0 0 866774.5015 956540.3785 460870.4045 1096727.164 624132.6741 558612.207 3011424.159 353536.7529 289941.7484 1086224.045 1778032.358 311603.4921 1205390.522 422422.8285 2922222.237 498957.9441 1358477.136 591003.5381 528447.7823 783357.8326 307276.3088 679485.0025 1440864.193 435287.0004 388097.5543 1415538.288 575972.2089 0 1067159.459 2340523.209 2277764.307 0 400851.094 750896.9227 544681.8029 602555.1574 522917.3294 601724.0668 192141.7388 1002483.574 605876.4359 240477.5966 0 0 0 0 0 0 185075.8241 162257.4362 495171.4788 621588.5667 682621.0433 487064.4071 443578.788 2379202.619 1618779.521 469192.4014 0 467385.4035 653515.0369 485742.5093 603729.6718 601027.2053 508096.7745 1625093.198 455390.3201 1129798.613 178602.0321 1194137.801 1089156.894 1144082.353 533224.6323 5423536.347 2862146.325 1899824.399 1451100.572 1332968.207 364662.1782 870528.1753 369525.6345 1081737.484 208188.5499 1114997.652 574801.3169 828452.6242 527878.698 589043.2661 372304.4715 457231.4061 0 0 0 0 0 0 367675.2165 638688.0589 3306994.627 904979.982 0 1508212.395 701475.1099 1516122.303 0 0 0 0 0 1257040.687 0 3991505.799 0 0 0 973483.2005 583400.7413 310302.4633 0 0 365622.7331 380634.4129 202672.5553 0 956189.985 0 0 467920.6085 1141420.68 600938.6787 648522.0976 870282.4813 396434.6409 0 152849.5399 0 0 0 0 - - - - - 587.5439 28.6 4 587.6151_23.6 0 0 0 0 0 0 0 202817.5356 318315.3773 0 0 1249926.916 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1190332.639 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 105977.3049 0 0 0 0 526895.2065 0 0 1508165.468 79670.26808 0 0 0 0 0 0 0 47316.47166 0 0 0 0 0 0 2431451.981 0 0 0 278300.4532 0 0 0 459414.5569 216081.0241 0 0 0 0 0 0 466411.2334 0 2063654.54 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1869648.872 0 0 215327.8168 0 0 0 232579.4074 0 0 0 0 0 0 0 0 0 0 0 727774.4507 0 0 0 0 0 0 0 607903.9107 0 0 0 0 0 250823.577 0 174644.0612 0 0 800122.0975 0 0 0 0 0 0 1338788.59 0 0 0 659344.7177 0 0 0 0 0 0 0 0 0 0 - - - - - 587.6151 23.6 4 587.6661_23.8 0 0 0 0 0 0 0 0 0 1255042.007 0 463721.7952 2353410.923 0 0 0 0 0 0 0 714788.2412 373912.6474 0 0 0 0 778988.3685 0 208911.9108 1932616.898 2074286.942 98402.24666 0 0 733219.6433 999574.3173 0 0 0 0 507307.4564 0 234362.7382 0 0 0 0 0 0 0 0 0 0 0 0 0 0 832845.2739 0 0 0 0 1714472.755 0 0 628634.406 0 583040.3703 240003.5451 294887.8687 0 0 0 0 491502.018 507665.6988 470589.0675 0 0 0 0 307341.7951 330893.6161 791533.14 0 512033.3192 0 275669.141 490044.3656 0 515480.2539 1593654.791 0 0 0 0 0 0 0 0 0 0 437399.3245 0 621741.8041 0 0 0 1539493.384 0 0 949514.0239 3040832.781 0 0 607011.4981 548585.8479 0 2734803.574 596452.8365 0 0 1310713.708 0 0 0 242014.6784 0 140620.8271 2298682.877 0 842514.2308 630244.6269 175344.1753 0 0 1067391.547 730686.9314 0 0 0 0 0 0 0 0 0 0 0 0 101123.1548 193112.3644 0 0 0 864420.5672 907713.9861 1047847.721 2899508.687 503337.2345 139572.1884 978393.553 0 115486.0539 116074.3696 0 749355.0444 0 0 0 192366.8888 286691.2672 665300.8592 0 210790.7862 0 729455.705 265616.158 781728.4346 0 611249.7412 284477.0702 565240.6612 426939.942 482080.8399 0 0 0 0 0 0 - - - - - 587.6661 23.8 4 587.7473_26.1 0 0 0 0 0 0 2265258.209 3157265.322 2879155.162 2258845.713 3793902.946 4039327.89 5026413.99 3818833.316 2758976.933 3356693.348 2632645.654 2399239.827 4883361.385 2490700.837 3538575.261 2851288.275 0 5187430.409 0 0 2435787.205 4636024.437 1877355.622 6655062.212 3334534.273 3063669.025 1661903.987 2541883.356 2069137.622 5680284.036 3410475.968 1442808.164 1802287.483 3154824.141 2789679.146 2298631.521 2825972.386 3448592.629 0 0 0 0 0 0 0 0 0 0 3825893.757 2599094.106 672028.776 2876911.413 3789419.847 3180940.283 3325972.786 2928349.801 4697176.714 1402422.237 2839075.687 4271157.628 3175265.321 2060791.816 3256429.151 2404006.323 6496364.872 4044286.881 0 0 3051981.848 4346357.823 3799145.983 2035802.425 3781959.078 1716554.683 3140439.377 2953031.394 4333692.268 2318283.976 4345414.942 3242652.204 4017484.981 2604179.453 3109806.778 3344849.153 2879705.774 4515353.482 568256.2101 0 0 0 0 0 0 0 0 0 3274938.413 3642970.843 2556357.566 1642098.826 3835323.039 6087969.054 6034264.225 3667416.204 1606419.378 2042174.704 4035961.952 3327468.643 4434946.328 2302585.345 3734903.829 4546964.979 3798454.264 3427362.263 0 0 3810717.442 4237317.547 3476630.259 2696788.922 3117817.565 3174837.573 2762827.756 2827168.855 1932208.623 2401611.514 3884158.362 3588879.272 3327882.032 3094622.89 1643167.888 2312650.442 3900366.794 2686274.321 0 0 0 0 0 0 0 0 0 0 3316371.125 2038469.981 2196879.965 2036735.017 2979897.869 2061305.314 4885743.242 5075053.398 4425051.355 2585715.975 3594240.831 3649093.651 0 1792940.154 4201602.054 3584049.025 3634986.525 0 0 2549036.622 2750201.283 5802730.911 2982852.499 3666827.329 3325253.597 3960189.005 3064051.283 5694885.89 3341646.233 3833628.084 4002955.775 4432352.538 2396887.787 1838235.334 927038.3502 0 0 0 0 0 0 - - - - - 587.7473 26.1 4 587.9097_43.3 0 0 0 0 547912.0324 682161.5897 0 1018515.733 0 0 1043631.766 774116.0392 2783666.795 0 0 0 0 0 868669.3933 0 934341.2213 0 324678.6814 3844582.168 267365.2203 426194.9926 0 2595055.085 1249877.623 19028108.5 987706.1101 0 0 0 2715995.965 12551907.71 0 0 1988733.722 0 0 699121.5723 0 0 363127.1019 359482.0594 0 0 0 0 0 0 0 0 0 0 0 1101614.075 6460390.349 0 984239.7555 1233812.631 0 0 0 0 0 0 0 3081809.733 0 3959413.556 0 0 3322742.107 1608106.627 3926468.448 0 0 0 0 8861551.825 7656171.687 3959500.345 0 0 0 1702933.371 3551484.659 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1685240.183 0 5918904.017 0 0 6145017.562 0 0 7350160.932 0 0 7867709.639 6383585.218 0 3954171.923 0 0 0 6064253.52 763621.4019 0 0 0 0 1068677.092 0 0 3064393.759 0 0 0 0 683009.3718 0 3233803.283 0 0 0 0 0 0 0 0 0 0 2755688.21 0 0 0 0 151198.9366 19116276.12 0 3846012.868 1834755.473 1146806.425 1966131.258 0 1368122.172 1788769.059 4593538.152 0 0 0 732506.0799 2353703.592 0 0 0 1580911.982 3177465.563 0 0 0 0 1293791.407 2598715.026 1150756.238 0 0 303215.1605 238881.3029 0 0 0 0 - - - - - 587.9097 43.3 4 587.9263_25.5 0 0 0 0 0 0 4839624.527 9483127.306 11491471.96 7655841.896 9884429.418 12848731.53 20728957.11 10603168.8 12847381.57 10857972.46 9885056.367 10419502.3 16977993.11 11453078.93 8787772.879 9765912.403 0 15156947.85 0 0 8093957.558 21572643.23 4723558.773 0 17340201.28 6421829.717 0 7259375.148 9727615.006 0 10196632.63 6192144.37 5987683.593 11492158.41 11589097.36 5715982.515 8064638.484 8538622.809 0 0 0 0 0 950320.664 1110957.786 1324607.798 1375123.683 386302.0961 17714825.61 7751742.717 1276438.219 10110545.13 11518738.34 11304041.49 10994758.27 10961665.81 13733496.19 5013863.454 10082729.54 16481325.19 11926937.91 8702736.32 13778957.63 6313503.257 23747071.19 13666515.87 1536469.17 1432695.208 10036973.55 14267445.74 12054873.82 9396295.502 11202436.74 8020336.899 14119145.76 9990199.348 18780105.21 7738411.526 16211892.5 10196023.91 12239240.75 7888654.067 11544095.6 10131233.56 9472064.696 11555229.98 687982.492 495865.869 2293159.407 1552633.818 2034759.145 750521.9311 0 1390439.688 0 104086.8532 10894162.81 13135385.45 6889248.102 5895338.252 14168732.73 20348310.39 24205220.95 12899270.16 10127667.9 6690990.613 12947134.42 13234009.6 15578786.29 10587677.79 9886386.673 15152842.15 10606720.21 11810214.81 0 0 8875638.736 10240444.75 11735287.96 9908062.29 9323725.453 9580694.011 13227103 6570443.123 9684168.586 10166587.08 18990844.05 14919815.02 6512794.631 8773768.974 9982842.779 10273706.14 12101030.49 12912791.55 64398.40658 272894.3365 2377545.955 777183.9839 0 1889416.585 1659795.693 3503615.826 1124520.267 0 9199219.141 8507314.473 6557808.295 8974479.469 10889550.78 6352854.766 0 0 13105634.92 8732549.585 9739557.986 10283576.38 0 8188220.956 18226287.94 13034967.27 14710468.27 0 1191311.939 11163852.79 10542351.23 19444475.56 10568763.3 12234537.15 11530862.29 13454212.73 10804677.33 24824729.61 11408259.47 13886952.71 13019358.31 13965060.17 10488925.22 9002305.639 5349595.952 1248658.652 1968981.091 2049856.831 2062364.3 1468313.976 0 - - - - - 587.9263 25.5 4 588.0823_25.9 0 0 0 0 0 0 1553540.62 1505689.496 2927034.041 2356784.593 2758422.457 4208039.079 3748107.387 3558269.895 3222404.649 2617412.95 1927245.023 1884464.964 3433500.435 2012225.689 1667730.924 1942072.127 0 4165622.474 0 0 1378661.339 4282706.262 1666404.442 4165722.927 2934736.375 1962250.119 0 2564445.486 4536963.797 3371958.158 2607681.749 1687021.66 1702785.067 2572292.448 2673114.808 3670639.784 1743217.137 1746856.394 0 0 0 0 0 0 0 0 0 0 3088153.441 1870677.927 0 2647416.342 2360453.128 2180252.565 2284811.165 3695579.103 3775515.071 1417171.789 2391590.818 3429908.285 2723882.475 2608409.665 2424162.079 1568846.994 4544921.865 1187184.793 0 0 2764941.522 5089771.027 2970012.147 1892624.467 2534237.964 1479362.827 2641551.403 2541457.727 3418290.712 2219789.448 4351182.009 1769994.983 3434633.614 2245044.749 2729781.418 2416749.92 1989600.884 2271764.942 0 0 0 0 0 0 0 0 0 0 2278161.722 3931365.679 853832.3771 1403274.973 3518854.471 4322273.566 5654032.263 2621788.747 1984583.784 1165063.101 3915517.664 3947693.251 3000542.17 2848036.8 2452589.394 3934628.651 3385799.219 2925523.252 0 0 2399648.084 2700519.816 2392965.593 3330531.111 3318644.79 1552827.983 2983391.57 2245502.548 2731492.945 2202060.622 4786009.04 4091285.12 1701461.867 1402658.4 1295528.062 1842834.196 1834321.824 2832631.763 0 0 0 0 0 0 0 0 0 0 3313691.024 2657088.836 2506375.671 1601848.026 2813217.227 1206893.795 0 2491763.043 2881851.686 1267954.748 3837502.251 2976228.987 0 1424095.953 2146093.349 2914275.615 2800186.696 0 0 2639819.241 1862444.301 6694186.709 2462346.03 3504746.387 2278968.517 2854064.977 3167011.591 5182035.855 2775740.683 2602440.177 3538167.079 3301711.564 2391666.483 1797658.683 1727865.148 0 0 0 0 0 0 C04121;C11583;C13740;C13741 CMP-3-deoxy-D-manno-octulosonate;CMP-KDO;CMP-beta-KDO;4-Glutathionyl cyclophosphamide;alphabeta-Methylene ATP;betagamma-Methylene ATP;AMP-PCP M+2Na-H;M+Na;M+2ACN+H;M+2ACN+H Multiple NA;InChIKey=CXEDBYAXQXFDHD-UHFFFAOYNA-N;NA;NA 588.0823 25.9 4;4;4;4 588.1012_77.8 0 0 0 0 0 0 0 0 0 781060.3706 701630.5713 0 0 0 0 0 0 0 0 0 0 981715.8583 455497.5796 0 664101.2782 218657.0112 0 0 602419.22 0 0 0 1149486.583 0 0 0 2069898.172 246776.8175 0 0 0 669816.7038 763919.4761 1407268.406 452461.4963 173094.4008 0 0 0 0 0 0 0 215324.0945 0 0 399260.423 420657.7725 0 0 0 0 568775.8952 536174.2946 0 0 0 406656.6909 0 0 0 0 206755.8435 523076.761 0 667959.4254 632924.4656 0 507080.9482 254428.5471 0 517891.2037 0 0 0 0 0 355083.533 427967.3408 356343.7547 0 0 429230.8971 369387.9348 0 0 0 0 0 0 0 0 0 0 306638.3558 341505.1712 0 0 0 0 0 0 672466.2187 0 0 0 465532.4848 0 0 0 0 0 0 0 0 0 316452.4983 0 0 0 1149871.196 0 0 0 931576.3282 0 0 0 618185.758 0 341181.2285 222743.8 0 0 0 0 0 0 1167577.571 0 0 0 0 0 0 383316.0645 0 0 0 0 630512.9859 0 834393.3929 220069.5505 0 0 0 0 1754500.522 0 0 0 0 0 0 1307487.412 612954.4946 0 951743.8579 0 0 0 0 0 200736.6663 271422.8697 252489.693 0 0 0 194815.7039 C00688;C11907;C11908;C11926;C13524;C19960 dTDP-4-dehydro-beta-L-rhamnose;dTDP-4-dehydro-6-deoxy-beta-L-mannose;dTDP-4-oxo-6-deoxy-L-mannose;dTDP-4-oxo-L-rhamnose;dTDP-4-oxo-6-deoxy-D-glucose;dTDP-4-dehydro-6-deoxy-D-glucose;dTDP-4-dehydro-6-deoxy-alpha-D-glucose;dTDP-4-dehydro-6-deoxy-alpha-D-glucopyranose;dTDP-4-oxo-6-deoxy-alpha-D-glucose;dTDP-4-dehydro-6-deoxy-alpha-D-galactose;dTDP-4-dehydro-6-deoxy-D-galactose;dTDP-6-deoxy-D-xylo-hexos-4-ulose;dTDP-6-deoxy-D-xylo-4-hexulose;46-Dideoxy-4-oxo-dTDP-D-glucose;36-Dideoxy-3-oxo-dTDP-D-glucose;dTDP-3-oxo-6-deoxy-D-glucose;dTDP-3-oxo-6-deoxy-alpha-D-glucose;dTDP-3-dehydro-6-deoxy-alpha-D-glucopyranose;dTDP-6-deoxy-D-ribo-hexos-3-ulose;dTDP-4-oxo-6-deoxy-D-allose;dTDP-4-dehydro-6-deoxy-alpha-D-allose;dTDP-4-dehydro-6-deoxy-alpha-D-gulose;Prochlorperazine mesylate;Prochlorperazine mesilate;Novamin;Prochlorperazine methanesulfonate;dTDP-3-dehydro-6-deoxy-alpha-D-galactopyranose;dTDP-6-deoxy-D-xylo-hexos-3-ulose;dTDP-6-deoxy-D-xylo-hex-3-ulose M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+Na;M+ACN+H Multiple NA;InChIKey=PSXWNITXWWECNY-SRPWTXKTSA-N;NA;NA;NA;NA 588.1012 77.8 4;4;4;4;4;4 588.1618_24.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 986682.2719 0 0 0 0 0 0 0 2419395.146 0 0 0 0 0 4804389.792 0 0 0 2167146.795 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 605892.8617 0 2490650.326 0 0 0 0 0 0 424493.9574 0 0 0 0 0 0 0 0 0 0 0 421046.4729 0 0 707624.2643 0 759093.0957 0 432314.6745 0 792758.594 0 607546.3321 0 0 0 0 0 0 0 0 0 0 0 0 911603.3173 0 0 0 0 1317463.455 0 392920.4986 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2749895.347 0 0 175122.693 0 0 0 0 0 0 617859.6012 0 241183.353 627849.4448 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3449550.713 3323649.077 0 0 0 0 0 0 0 3920668.977 0 0 0 0 0 0 0 632650.5314 0 0 0 0 0 4456730.055 0 280323.7279 0 0 0 0 0 0 0 0 0 C07029 N-Acetyl-N6O-didemethylpuromycin-5-phosphate M+Na Unique NA 588.1618 24.3 4 588.3733_29.9 0 3727385.812 27943143.58 20728122.26 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20871908.62 24529561.51 3768823.174 7260769.732 33996925.02 45215983.41 0 5933914.98 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 32252630.49 41804136.06 7234189.168 0 31150757.57 32100103.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24254435.69 22256112.8 0 4764222.669 27396938.28 27198218.15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6266009.729 3520130.204 6982091.504 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29059309.53 32297978.44 7187889.734 877323.6468 C06630 3-O-alpha-Mycarosylerythronolide B;3-alpha-L-Mycarosylerythronolide B;4-(45-Dihydroxy-46-dimethyl-tetrahydro-pyran-2-yloxy)-14-ethyl-6712-trihydroxy-35791113-hexamethyl-oxacyclotetradecane-210-dione M+ACN+H Unique NA 588.3733 29.9 4 588.3995_27.8 0 0 0 0 0 0 1467440.128 2490368.245 1747003.39 1844653.842 2785076.24 2483007.626 2278039.167 2041120.468 1858381.717 2015051.133 1518646.812 1790474.19 2854204.541 2073688.606 2080193.734 2866412.577 1200103.285 4051271.436 0 0 2645603.212 3339212.93 1900872.498 21073653.79 2650702.355 2811182.538 1481494.051 1506468.722 3002161.513 19775143.86 3891542.969 2113231.917 1776548.946 3782504.195 2552024.84 2642174.727 1333319.055 2075669.003 0 0 0 0 0 0 0 0 0 0 2506815.841 0 0 4515606.432 6808972.536 2262137.29 3782396.726 1454262.599 5825368.814 2402885.343 4062860.546 5362006.518 3640493.67 5351538.093 4658588.695 1639711.708 5581156.476 6559265.507 0 0 2796469.763 6650870.55 10635929.95 5034763.837 5574308.265 3203788.503 4243315.467 4170917.176 6163172.562 4358989.107 3832546.755 7373738.759 4110052.08 4463507.334 2816237.173 5515576.317 2652176.691 4286826.629 0 0 0 0 0 0 0 0 0 0 0 1718468.886 0 2696316.211 5447807.599 13292710.86 9582652.067 1987245.513 0 2435509.923 4146760.806 11725515.81 7400367.241 4781604.567 5686039.823 7761232.333 5944310.038 2136389.373 0 0 0 3736634.402 3370647.042 0 2230430.014 2944698.578 5557713.737 2252760.996 0 1825084.226 5006391.256 5755320.748 1688076.096 0 0 0 4833072.832 3941578.569 0 0 0 0 0 0 0 0 0 0 4789865.123 2060936.578 765769.2627 1098107.973 1698441.161 985183.4415 10674850.06 25547734.61 0 1719176.264 4346101.17 2496741.986 0 0 0 2658963.853 7588158.146 0 0 5063657.156 1835254.176 3204167.566 2996341.911 4250076.567 4408770.89 3588876.955 2120302.398 2240909.135 3030110.644 1802451.317 1720712.277 1429673.325 2538807.034 2401401.154 1416912.907 0 0 0 0 0 0 - - - - - 588.3995 27.8 4 588.4145_27 0 0 0 0 1057608.327 1060835.518 3180191.944 4733932.557 5682482.489 4746652.132 4609030.924 6545993.239 9889546.626 6016094.306 5389264.997 4480069.522 4224820.52 7509024.724 6900658.019 4789802.388 4813056.054 6172451.271 1971711.629 6165159.852 0 0 4576248.139 9458101.533 4619378.19 35105228.87 11879005.69 4588353.973 3193195.693 4975437.335 5206421.404 36012792.51 5486002.776 3823167.439 3665507.685 6601015.011 5243915.483 4183536.151 3981019.79 4258530.345 1397804.936 0 0 0 0 0 0 0 0 0 8601203.43 5872748.333 0 6672639.803 10168455.63 5993994.521 8412917.325 7021137.526 9315390.729 2054283.222 7978755.316 9757229.662 14374360.63 9384127.397 6763925.302 2839338.514 15517289.81 9832573.02 0 0 4843079.314 11663394.85 21750272.99 5447228.782 7967785.434 2997434.595 8985589.666 4310416.877 13077819.04 7283943.542 10378918.31 7430675.052 6767377.799 10390022.8 6825349.824 4946292.751 5185274.465 8780321.101 0 0 0 0 0 0 0 0 0 0 4457107.454 6629823.227 2144499.729 2542785.582 8145105.339 17582761.17 18625506.73 9846387.289 9287367.331 5229544.287 10393628.15 16139180.4 15529617.02 9420115.451 13101207.21 21275843.71 9066133.593 7470586.402 0 0 4958971.131 8797530.3 6423346.234 4907486.735 6062972.341 4483967.502 11820027.3 6656307.024 5535786.67 6903804.437 10854434.14 11956426.8 4545818.823 5549247.99 5882450.286 8247813.217 8832923.844 8222175.455 0 0 0 0 5029866.875 2517625.362 0 0 0 0 7218649.537 4922803.288 4797336.912 4053085.224 7636845.488 3512867.353 30493368.67 38775974.55 9328612.995 4294732.989 10045193.71 5155911.286 0 0 0 6215120.868 9883561.68 1152077.071 0 6920222.857 5154814.19 9315386.891 5702491.498 6251075.576 5916479.164 5935119.375 5597068.312 10483700.66 4249545.408 5628048.928 5841118.269 6832901.076 4742350.238 3876828.193 2859330.014 1162596.346 2222455.983 0 0 2316053.892 1224380.394 - - - - - 588.4145 27 4 588.4308_27 0 0 0 0 0 0 8328721.606 17864588.54 16955313.58 12309262.52 21386755.24 25719783.64 27681674.28 16601111.25 16906264.77 15488649.32 13542612.86 11363660.64 18982112.13 14569304.06 19843280.68 18002339.18 0 34027148.06 0 0 23215218.52 40887062.21 8858254.95 9114375.275 23817854.41 21705971.21 0 16771973.65 18296256.7 0 20943263.33 9157358.424 12136789.56 23607929.22 21416304.61 15776208.53 14032780.75 16600203.28 0 0 0 0 0 0 0 0 0 0 18677250.5 11104211.3 0 22344336.77 20656683.52 15872593.36 14193919.04 16098752.3 17929650.81 10692252.73 12764158.2 28406891.55 23306714.02 10963907.58 22944226.63 16640350.48 39794951.14 24587183.56 0 0 20176505.8 28201895.39 25382189.41 11989420.49 20840003.33 7507996.423 18001885.17 15727393.39 30230337.87 14931899.06 23870616.12 3646638.584 13805393.2 18771429.1 18457089.86 15015713.15 12331658.26 18479261.27 0 0 0 0 0 0 0 0 0 0 15690411.28 23466330.77 10528904.38 10739912.02 24815134.63 38676709.97 39767168.69 19311619.93 14363057.83 10641592.28 19285124.6 23130547.41 26924600.08 17207407.51 17011619.29 27165027.73 18410462.9 20640803.5 0 0 15340354.28 19939055.28 15658996.26 7848206.949 15511431.98 11498894.95 19370867.54 13024013.43 16129897.1 18003106.2 26533009.62 31576261.03 14657958.91 11863740.51 13909884.26 18133308.77 21279813.82 23850366.68 0 0 0 0 0 0 0 0 0 0 19827227.03 14808531.94 9350410.781 11801360.15 19724183.67 5633263.331 0 0 28100256.45 13320669.34 19747325.82 17705598.18 0 10808702.96 24475723.67 20775547.79 29011917.63 0 0 21197611.61 15685193.59 25705889.92 17655625.4 22894395.74 21355528.97 27725003.76 19975851.02 41389470.55 19932898.11 20581647.71 16658068.34 23430128.6 19980348.9 10068475.51 8856983.35 0 0 0 0 0 0 C15756 Antibiotic TA M+H-2H2O Unique NA 588.4308 27 2 588.4937_21.7 216109.1781 4679874.021 513751.9393 252944.4806 225753.7614 248182.0705 345269.7329 1236547.479 0 0 351197.4435 0 0 0 365244.8665 0 311344.4485 353076.2621 354817.8872 0 0 0 1217325.222 0 3103887.365 1231520.803 0 0 369127.8895 6090384.636 0 0 3319341.161 0 0 0 0 0 7322291.939 494047.5377 0 0 320281.4175 0 3987375.731 2197474.208 246104.4901 6674948.269 4849458.554 3613706.12 807010.5772 1184045.16 0 1707979.618 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1744661.934 0 0 0 0 9625741.047 0 5483385.415 0 0 0 0 0 9324743.115 0 0 0 0 0 0 2759055.855 2286833.476 1597664.382 1180523.912 5124255.219 3252837.557 5459401.323 1845296.001 399206.1999 1182824.505 0 0 0 406171.6198 0 0 0 0 390279.4624 1545489.406 0 0 0 431940.1704 412333.3866 0 9003476.316 0 1189325.069 624171.7988 0 0 409806.8525 452293.8428 460895.3348 4382568.909 0 0 421552.1292 0 400075.1834 421059.6583 435301.4247 953686.7115 465940.3485 3536412.813 486617.7322 438314.165 2641753.835 1557598.155 1373438.088 5966051.816 3547684.157 4285891.283 1764685.938 2099375.122 605654.4779 923366.4085 0 1694547.035 4944004.807 3888552.325 0 1880730.196 0 0 0 40870.71859 0 0 0 0 0 0 0 812517.0085 1697204.233 0 0 0 108222.9247 88199.82626 100898.5323 49020.13288 0 0 434190.724 8373509.446 0 82070.37006 83162.27144 0 1697982.123 2365084.208 2585586.734 1929743.841 1235775.094 4159628.291 30646.63221 - - - - - 588.4937 21.7 4 588.4967_17 82405.58673 557027.7891 0 76652.64913 73230.66132 74733.73804 0 0 0 0 94649.36409 0 0 0 84364.14125 0 101975.8088 94243.3703 95077.14771 0 0 0 298987.9497 0 1176479.7 74516.40203 0 0 95562.14721 0 0 0 439065.7878 0 0 0 0 0 0 0 0 0 747592.5294 0 320725.7681 224871.3094 73293.64096 74042.93005 319107.6973 238287.9351 310689.7392 121637.763 39287.88146 448745.2278 99541.89848 90209.03652 407592.4682 0 0 0 0 0 0 0 0 0 0 102319.4363 0 0 0 0 141986.7502 85451.6485 0 0 0 0 0 0 0 0 0 0 88170.87339 0 558399.799 0 60868.69481 0 0 0 490576.538 522936.0396 56330.32911 36022.35631 643603.109 588198.5023 336280.6516 107732.0038 60409.23977 69202.91689 0 0 0 59753.76124 0 0 0 0 56793.40316 71433.89014 0 0 0 76353.05857 0 0 0 0 282114.9557 160146.3842 0 0 95024.07867 78558.22327 0 0 0 0 0 0 1384543.479 104286.1223 0 80246.33711 0 0 0 0 84946.71942 399694.3139 155747.1995 611995.1593 1209857.277 1244585.046 522617.1103 693798.3114 0 591840.3914 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359610.2576 292879.7724 0 0 0 0 0 0 581012.027 0 0 485387.1031 0 0 0 0 0 0 760116.6118 1091043.901 191154.7262 121035.0673 30710.01706 0 - - - - - 588.4967 17 4 588.7257_69.5 0 0 0 0 492522.9154 899640.955 2351476.055 3335248.647 879600.1146 2952461.142 1159682.797 1335523.852 624467.3264 961985.8816 1236850.383 2548020.367 864605.7792 1786843.799 3395886.196 643245.7126 984897.7428 2707866.839 2202497.896 1707151.305 946215.9676 1148143.788 1771092.102 0 2354814.079 1750515.257 1012561.886 2079570.897 1800924.553 3371188.572 2464839.701 0 621609.0019 1567462.148 2306575.299 1588555.678 3059642.792 1851691.002 2170999.745 1189254.146 940654.4342 619849.7357 0 0 0 0 0 988759.2383 3294628.511 3641751.474 1474797.932 2871367.721 4465508.435 1384726.244 2163952.163 930651.5499 1590805.491 1316541.441 1473183.235 3387035.724 1470021.165 2060332.484 1635444.476 1117558.907 1254050.366 1190397.789 1259217.732 1580015.06 3481809.065 3623985.072 1253578.254 1258762.868 1333428.996 1551458.228 1436018.206 1921053.417 1808972.99 1593910.528 1044657.429 1146142.447 1541936.965 939654.796 1523980.55 2062440.437 1408382.508 1096218.136 1433644.011 873695.9053 592890.7171 1217887.429 0 0 0 713172.3878 1494043.476 981217.5978 4951877.642 4283792.269 1752535.584 1410084.559 1159343.177 2152764.508 1400467.823 2208367.95 1684576.481 396601.0228 1709472.772 757254.3427 1376554.736 1201404.321 994027.4384 1278028.28 1109067.565 1093580.621 1182177.444 1973979.998 5441845.514 5050414.979 1013822.082 2714085.878 1480575.528 978092.0844 1800825.665 1622316.465 1072644.841 900036.5126 1137570.256 1360500.685 886321.4452 1586155.203 895119.1745 1601126.806 1037934.975 1674132.825 1457769.287 992127.6327 1042014.183 1930175.661 0 0 0 0 2915978.927 1610813.048 3560160.749 3701410.752 1510433.436 1724345.13 2251355.281 1055702.982 1004886.846 1260077.748 0 0 1256778.223 1083900.94 1645323.637 1421858.675 953336.1633 864706.8309 0 1056052.605 954511.2837 5031694.888 4749330.848 1226749.525 1284366.345 1309897.428 3893260.148 1056258.863 1075022.869 840023.1353 1282712.883 1050117.653 952932.4324 1051990.015 931907.2877 925128.1854 1685152.867 785736.3627 1108183.679 857110.4009 745198.9465 956475.8298 1630990.035 1362715.416 796002.1336 - - - - - 588.7257 69.5 4 588.7434_30.3 0 0 2623655.6 1589325.723 0 0 0 0 0 0 0 0 0 0 0 353740.2811 441176.3201 0 0 0 0 0 0 697198.6757 0 0 0 0 0 5319153.034 0 0 0 0 0 4672063.934 0 0 0 0 0 0 0 0 0 0 2277704.007 1786550.69 0 0 0 0 0 0 0 0 0 2049422.172 1173429.176 0 0 0 0 0 0 1212934.107 0 0 1959073.726 436302.2504 888872.5639 0 0 0 0 0 0 1601416.688 0 0 0 0 0 0 0 0 920180.1226 0 1175249.588 706920.0862 1101248.962 0 0 0 0 0 0 0 0 0 1660555.929 0 0 0 0 0 0 1496093.091 3799505.173 0 1356538.509 0 0 2389777.259 0 0 0 0 0 0 0 0 0 0 0 0 795429.2161 0 0 0 467240.821 0 0 2215225.119 0 0 805426.4025 1023951.352 0 0 0 0 0 0 0 0 0 0 0 0 1049020.74 0 0 0 1045511.967 0 6147040.09 6245317.052 1556331.743 0 181153.9035 1498706.179 0 0 0 0 760849.7486 0 286056.338 0 0 1758536.528 0 1062795.954 0 0 0 1394584.788 726901.4182 0 376335.4993 827625.2104 0 0 0 0 0 2180091.257 2003488.24 0 0 - - - - - 588.7434 30.3 4 588.8282_69.2 0 0 0 0 264173.6285 232911.2974 0 0 0 147389.1961 0 0 0 0 0 0 0 0 0 0 337726.7209 304237.87 0 0 278328.7886 244102.9855 0 0 133650.8399 7025604.789 0 257384.0417 0 0 0 2350996.212 0 125581.9338 0 0 303436.8628 216429.6507 143723.1554 133847.9717 228372.1717 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 902367.5783 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 647535.2188 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180421.2385 164357.4538 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1552604.479 4541821.122 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286695.8907 0 0 223435.6603 0 0 0 0 0 0 0 C08217 Iopanoic acid M+NH4 Unique NA 588.8282 69.2 4 588.9105_38.5 0 0 0 0 1178221.221 0 1243042.49 1750466.199 1625006.892 1566879.957 2401171.9 2268523.113 2286532.884 1885026.246 2276232.658 1578688.532 1736736.517 1862009.541 2531973.129 1807044.795 2702323.43 2202551.994 0 3141159.82 0 1310695.783 1669246.398 3263757.763 1516278.494 17226664.48 2544721.962 2084091.061 1324369.499 1804018.45 1589983.272 12007908.93 2366737.874 2074754.302 1494117.646 2767591.014 3055308.966 1708442.196 2111379.816 2150126.083 0 1550773.609 0 1919540.753 0 0 0 0 0 0 7090471.019 996156.6384 0 3326970.675 5121624.856 2503296.86 2264486.364 1653785.704 6944119.155 0 3798436.714 6061653.414 4315198.743 2924644.604 4138719.787 1484163.687 8573955.884 4824241.827 615288.0109 0 1649498.487 6372865.088 2851997.605 3194157.829 2528132.089 3123469.076 2880456.803 2243441.278 3943122.494 3831309.841 2934486.884 1796173.648 1493289.138 1278931.923 1493456.398 3445788.703 1930538.177 8031385.838 0 0 0 0 0 0 0 2500001.982 0 0 3093534.935 5512047.946 0 2025193.392 5025859.807 6728257.784 7861306.93 3625787.163 0 1792599.738 3091369.631 1754675.575 3924946.662 3839181.099 1758579.311 3310158.182 7877749.832 1831115.809 0 0 9989327.213 3693792.312 2884397.024 2862122.717 1048933.212 5045526.068 4219538.313 1882667.345 2372238.723 2772044.002 2904425.492 4687025.017 0 2875294.653 1998260.785 2876211.476 4114961.026 3344722.117 0 0 0 0 0 1576970.532 0 0 877640.9887 879370.8845 516882.1497 1648666.428 1880871.509 1885224.156 2629218.568 1150051.089 10209923.4 13143600.79 1935828.289 1521238.481 0 2403768.521 0 2180235.211 2704243.569 2949460.646 2805013.151 843973.1927 751214.6318 2264382.069 1847108.931 3119619.709 4096849.211 3721592.156 2599284.869 3401998.747 1944594.671 3366774.964 2001043.967 2179554.211 3446816.765 3679233.361 2486520.197 1704296.55 2001830.639 883201.6356 925113.5783 0 0 0 0 - - - - - 588.9105 38.5 4 588.9322_59.9 0 811600.6366 281635.5073 485464.39 2693546.882 2637807.28 1313910.058 0 0 986974.1225 0 2503683.635 5317012.485 0 3243422.076 510603.2619 0 1905293.038 0 0 3679241.483 0 3988404.836 7195389.814 5214638.931 5466521.328 5667671.368 8042424.221 4099986.682 4873784.468 6231369.725 5024584.954 2394780.057 7626700.056 5529002.367 6975233.188 5717718.934 4382176.819 5570717.927 8232160.315 7634877.333 7220104.138 2069649.549 5311361.045 5692306.988 7403019.132 1859486.925 0 0 876723.1414 711426.0209 565253.7715 1562935.007 1843815.107 2074595.674 0 0 4876563.689 1712652.02 5394418.618 0 4437929.02 2989910.689 3393035.049 5066339.922 6317802.091 2680071.657 0 6403855.046 7732913.405 3175354.903 12056713.44 2789216.662 3268827.096 7332056.796 3298370.822 5688479.891 5227507.048 4948582.187 4645281.413 4862609.692 5496664.17 3727175.365 9623637.804 2506859.419 6502345.793 6100063.931 4643188.284 3712623.164 4456598.971 5858963.481 3409112.494 4827954.709 4816350.088 616620.1139 0 655261.3702 906195.6108 79199.49706 0 1503747.421 1811255.192 1734604.572 2892246.113 5729728.403 568709.597 6667502.461 3263483.749 0 5308282.18 4214642.225 3102412.431 7170828.76 1653351.39 9039756.438 2000197.916 0 3643929.848 5077084.543 6545415.058 2699584.42 3157668.881 5589848.632 5612876.798 4075885.722 1147197.727 7191898.134 4566724.216 5114413.767 4588976.609 4991817.305 7154295.521 5489901.796 5088094.241 6726609.735 4297444.282 3554787.417 2893357.865 6805052.244 8618998.864 4957822.836 5298722.216 1254869.743 0 82223.80906 0 545422.9549 0 2311333.723 2776288.415 2825341.805 3522055.472 0 6075396.676 5393451.572 4707661.053 0 0 3277270.608 3696327.52 7011683.582 5747911.029 2096078.58 2261119.902 2226331.299 2853725.378 5257897.653 4050055.382 4025075.341 4400233.357 0 0 2957067.765 4872847.494 2257875.067 7485787.712 1128334.66 2382458.406 2994198.038 3051720.054 7422850.056 11191202.42 3289996.735 4774284.37 7398761.894 6133711.298 6282287.051 513829.461 540405.4696 0 198954.0924 - - - - - 588.9322 59.9 4 588.9998_60.9 1114811.188 502171.4036 641652.0107 628774.0329 2931654.814 2693166.578 878948.6611 1968179.03 717233.6329 1009522.162 1243741.306 1093931.512 983764.6526 1327923.527 1086777.986 1271374.118 1377289.497 1096663.016 977366.1947 886912.4181 1732020.097 0 1916663.752 1181288.617 1816711.739 2052928.426 0 1301576.052 2870712.778 0 1229997.804 2985984.211 2568943.105 999826.5793 911676.7241 0 993009.9918 784433.3685 1147312.251 1132811.609 1009119.313 1192378.829 2970335.364 1732522.008 2942222.654 2233973.5 532350.4169 520759.2009 514267.8973 549827.8402 1913936.328 2224214.61 2082405.922 2133836.385 917609.2511 1560504.056 473830.7615 788008.6982 1709532.122 1048562.053 827307.6704 1024379.694 1288903.466 0 1049777.971 819210.0904 0 1207955.348 0 2650338.596 1143275.227 1680384.364 2578499.477 2344611.873 649949.8386 576676.8091 2066433.945 3739314.486 0 1416637.928 625050.5242 583592.9009 934828.1137 0 924137.1074 816191.5775 583341.1707 0 2264163.236 2617595.335 1284521.285 1873965.037 1700642.501 2863880.867 2134970.296 3007337.997 416666.0407 308114.1329 1545451.354 1384406.744 2231955.493 2384504.988 0 1003713.891 0 2186252.327 877055.8493 808613.1389 4249499.843 0 2085889.372 438149.6437 795518.7701 1080257.976 820115.7247 565354.5211 1241284.779 824676.1482 864762.3185 785769.965 2393535.314 2736330.08 1216991.539 1343697.81 1718044.553 960266.3286 1120023.613 2336671.86 0 945740.9381 1346800.006 950785.1291 0 0 0 2529941.419 972003.3784 1149941.515 428219.0548 972948.1595 2713455.001 2880737.639 1840400.131 1776029.872 290746.4848 535847.1287 623424.3804 910483.3414 1946978.747 1604482.357 2104757.733 2014799.62 1224367.699 1112013.911 1138464.579 1194580.655 1292394.285 0 993798.6804 1774133.261 1159014.693 0 0 0 0 1432748.479 1174792.919 1716078.417 1966076.637 1779327.946 1435397.939 1160829.241 1265534.258 1461944.572 965974.1803 5491750.865 0 0 5148956.932 1040776.72 937645.2181 908172.946 0 832366.1337 897293.9299 1684059.886 0 633359.5975 698082.0252 627277.4515 0 - - - - - 588.9998 60.9 4 589.185_78.6 142424.9178 0 0 0 247070.8976 1677913.384 0 65437.16068 390326.1514 472810.3132 590112.3031 585923.441 1074312.087 221633.8065 121894.727 2064329.393 592595.3915 0 230774.9938 310686.4397 476249.9711 1022537.556 1929941.148 350619.9595 697562.197 806446.1304 425764.0388 399158.1239 1323283.758 545647.7073 450475.1474 208170.9456 1146349.352 1018171.883 473921.6938 319073.9414 889829.826 1001045.703 413450.8538 462622.5215 668196.1634 1273573.511 599546.8167 708288.9757 1282575.775 542562.4853 0 0 0 0 0 0 0 0 231410.0756 493774.9848 539784.838 336012.653 1100096.485 914668.4417 227239.2999 432434.3022 1537947.081 529421.3882 500651.3925 122709.9797 0 782629.692 570239.2062 1027378.69 442960.5456 993177.8952 0 0 532826.4907 822612.9207 630765.9202 587175.7247 164633.1672 710316.1684 1161588.023 180495.247 937883.9148 1229844.727 1144722.049 1776240.222 337409.966 261682.1149 859467.7964 942241.9033 19625.18261 611865.5665 629365.894 485323.2763 0 0 0 0 0 0 125873.7665 0 547792.7691 603087.2222 745084.694 2446394.572 774678.3356 510338.8265 296903.0668 0 1099640.694 352776.1875 604224.225 461434.5967 1185597.572 388471.9225 530276.2376 409734.6776 746642.2541 516591.2718 0 0 984205.4809 749590.9706 1021953.439 991415.6839 677920.1991 344090.5561 1227293.204 1195121.642 613847.5493 642550.8508 655612.4715 273318.9532 990014.8965 248324.9562 423487.061 615111.6289 383553.3821 264727.2249 253183.8374 928771.3771 0 0 0 0 0 0 0 0 1866515.423 302683.7531 1091543.043 207815.7675 358694.4044 441724.41 341633.1958 594323.96 377168.0321 641095.7353 589711.3958 1159220.105 0 544116.4073 574027.9625 452987.1942 271680.0958 0 0 571933.392 540538.2056 670756.536 897924.0874 664512.1424 699699.4417 1714607.098 633079.5628 488745.0152 1525572.25 386253.7608 660634.2451 474297.208 694585.3684 603508.3959 829274.6637 333592.5527 1383195.897 0 0 0 312308.3842 C10055 Dehydrocycloguanandin 2M+H Unique NA 589.185 78.6 4 589.3779_29.9 0 864919.1509 12445369.6 11684264.82 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10958469.26 10043260.38 1834951.52 3245577.952 19577173.35 18212643.72 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2975039.066 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17319529.91 18691462.73 3056955.582 0 13616137.95 15548973.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11901249.84 11258294.11 0 1887774.078 14313147.09 14957438.16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3920830.483 0 6100413.933 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13107394.6 14181409.35 2983617.78 0 C07069;C09709;C10342;C10462;C13683 Levallorphan;Phytuberin;Embelin;6-Gingerol;(S)-()-6Gingerol;6-Gingerol;Histrionicotoxin 2M+Na;2M+H;2M+H;2M+H;2M+Na Multiple InChIKey=OZYUPQUCAUTOBP-QXAKKESOSA-N;InChIKey=YARAJYKHRCCDLG-UHFFFAOYNA-N;NA;InChIKey=NLDDIKRKFXEWBK-UHFFFAOYSA-N;NA 589.3779 29.9 4;4;4;4;4 589.402_28.8 0 0 0 0 0 0 0 435680.2177 672398.5008 510950.8278 0 0 0 938072.2028 449116.4694 1624595.395 298572.4027 884010.7876 0 0 536154.0605 720327.504 398536.9251 2374945.235 0 0 1318363.557 925910.0325 0 18758583.97 612933.6252 685127.3783 673512.0824 0 0 22525718.56 514383.3001 588167.9104 498849.0745 401719.925 0 506250.2424 932365.0967 676393.9157 0 0 0 0 0 0 0 0 0 0 3109970.333 982756.6408 822697.1337 1070754.796 0 621012.5828 309822.5251 586310.5319 1589878.781 0 898506.1764 1700725.566 2685484.651 1809608.07 1474604.733 3102025.378 3283724.727 1723260.835 0 0 1097744.122 7339173.936 2648600.231 856086.1905 3035806.999 0 0 3456761.589 2945448.58 1824814.687 3025074.536 0 737255.7449 5060243.163 6192684.328 0 3145126.424 2968412.582 0 0 0 0 0 0 0 0 0 0 662660.2324 9091376.607 1728884.711 0 1586170.611 3401730.917 0 2732579.398 2251407.034 307577.1115 816144.5051 2487506.088 4015133.224 0 1513925.581 2911515.121 2853437.204 5177641.396 0 0 0 8332763.878 1324143.857 3640092.159 311482.8954 1983581.468 0 1116249.992 0 6886979.943 2969458.011 4947931.812 0 0 409269.8374 1551486.159 3648397.936 0 0 0 0 0 0 0 0 0 0 0 927989.0371 392347.3975 264880.8618 621931.365 459696.2221 150035.3256 23950941.09 19332666.57 2725944.148 2132386.702 1960115.104 471440.2775 0 0 0 1911534.671 3360717.623 0 0 583091.751 436313.527 2648195.488 350578.1047 0 770860.1374 0 1697666.094 1364649.701 900870.5032 494646.435 662708.4998 515862.5327 678458.5218 330410.5894 94638.34699 0 0 0 0 0 0 C08593;C15885;C15965;C15966;C19920 Eschscholtzxanthin;22-Diketospirilloxanthin;22-Dioxospirilloxanthin;3-Hydroxyechinenone;3-Hydroxyechinenone;Diatoxanthin;all-trans-Diatoxanthin M+Na;M+H-2H2O;M+Na;M+Na;M+Na Multiple NA;NA;NA;NA;NA 589.402 28.8 4;4;4;4;4 589.4121_27.7 0 1195740.103 0 0 0 0 1406888.093 2559001.181 2411251.282 2569155.801 2889483.791 3670665.86 3167941.774 3036965.429 2523229.316 3297511.711 1849204.435 2262133.762 2697990.391 3661620.091 2153638.249 2170963.246 1396964.574 5285093.955 0 0 3009162.216 4226027.317 1878194.347 28746760.9 2876048.456 3127914.609 1913794.242 2259648.339 2757103.208 30950762.66 1861399.364 1028157.678 1695087.86 2723983.311 4040916.325 2121846.099 2162028.959 2127977.876 1444198.734 0 0 0 0 0 0 0 0 0 7315075.812 369432.1929 358254.1598 4167352.295 4538125.649 582727.7349 3913452.738 2587134.625 5062702.161 0 6646335.213 7815491.124 2802419.264 7330407.953 4219740.27 3152495.666 13088696.58 5817064.171 0 0 2943734.804 5841912.931 7554488.307 1933919.903 1425815.525 1992644.243 2330542.314 1624921.22 8661401.017 5827560.392 7622406.183 1374883.729 7159880.862 2801569.012 2954849.6 3096425.562 3140497.274 3877255.779 0 0 0 0 0 0 0 0 0 0 3576170.998 4118872.704 452614.8979 672186.1017 3957526.279 8171341.839 18226296.65 2434748.831 0 745940.5892 5791842.554 2895636.044 4735128.043 4750013.323 8057217.974 6110551.281 4552434.295 5842586.636 0 0 4560839.349 4450197.68 4824787.31 0 569250.0882 8068523.379 2615879.714 3194967.097 0 2050951.149 7205768.273 8227320.844 744972.2552 2509225.552 1904090.831 5196995.43 3965342.299 4376599.226 0 0 0 0 0 0 0 0 770860.4218 0 3837959.136 1960371.377 2521030.469 2178971.892 2656349.849 1390014.993 18185713.91 27673836.3 3922398.799 1861785.666 4521923.05 2878933.316 0 0 0 3164606.07 3603440.459 0 0 2672970.18 2280140.833 3576821.396 2224289.458 3168968.131 2457172.887 3136108.256 3382800.398 4883617.824 2954452.481 2858013.269 2849761.67 3313870.189 2618450.724 1433276.219 1288952.061 2133805.046 0 0 0 0 0 - - - - - 589.4121 27.7 4 589.4346_27.5 0 0 0 0 0 0 0 3597497.699 3467806.815 2040504.776 3621916.632 4919472.94 6476361.518 2915164.86 3525878.312 0 2523012.029 1090308.581 4748590.352 3635517.81 4623886.619 3026499.293 0 7429775.014 0 0 4390357.858 9412210.131 1891207.087 0 4551533.251 3791988.986 0 2671052.897 4725891.326 0 3576312.12 543315.7421 2127362.529 5254408.877 3068060.664 2791641.25 1880809.387 3071551.313 0 0 0 0 0 0 0 0 0 0 4190276.752 1737300.724 0 4168998.34 3753227.362 1878723.133 3033071.397 3667186.731 4318095.605 2286359.932 2982873.063 4677673.971 5050690.282 0 5420103.133 3620823.602 8794185.18 4731083.962 0 0 3866463.434 5781940.608 6020111.21 2949486.053 4187003.407 0 3013684.19 2849079.383 5495637.381 2713444.515 4962641.184 4581524.317 3549773.67 3561404.883 3837531.285 3073177.379 3153045.336 2970850.605 0 0 0 0 0 0 0 0 0 0 3090257.918 3659854.979 2132636.404 2721674.994 4636736.433 5923610.314 6523178.417 2786100.926 3010591.352 2319799.675 3506701.373 4611661.512 4659610.906 3593991.324 3168438.466 5037783.118 2870513.386 3077456.368 0 0 3772347.35 3386941.525 3356967.756 2642657.971 3075759.782 3440247.492 3796914.091 3469017.401 3221637.502 3585045.67 5431034.828 6039380.403 3014981.338 0 2386578.327 3007965.906 4090803.842 3784129.586 0 0 0 0 0 0 0 0 0 0 3739698.262 2920576.482 564543.0312 1052178.405 3293057.494 1501077.663 0 0 5988792.853 2885280.88 3421361.295 3449174.145 0 0 0 3361783.807 6834887.948 0 0 5024426.577 2724274.903 5159724.162 3388466.973 5407320.284 4369411.433 6525397.011 4690178.487 10358217.02 4706143.705 3790357.358 2849777.325 3992455.242 3862422.843 2847485.992 1031914.697 0 0 0 0 0 0 C14758;C15877 ICI 164384;N-n-Butyl-N-methyl-11-317beta-dihydroxyestra-135(10)-trien-7alpha-ylundecanamide;Anhydrorhodovibrin M+ACN+Na;M+Na Multiple NA;NA 589.4346 27.5 4;4 589.4825_25 2295810.667 4443391.028 1627089.553 1784718.821 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 666763.1616 0 1545256.361 1554547.532 3099672.53 2894838.838 2406936.779 1850871.257 337567.1373 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2343315.054 1621370.952 3131908.853 2129693.185 1814500.643 1873274.553 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2359621.746 1788349.711 4111155.918 2587100.609 1558106.76 2124574.835 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1502097.732 1677839.321 4680987.762 1719971.913 C15330 3beta-Fluoro-5alpha-androstan-17beta-ol 2M+H Unique NA 589.4825 25 4 589.6853_78.6 0 0 3065292.638 0 0 1654724.203 0 0 1011913.034 3201403.031 183876.0123 594030.7284 0 140119.1091 2863149.297 474597.3544 1362230.828 0 0 621530.4789 194574.6807 964892.381 0 1835026.852 0 294133.0586 1642248.978 0 433713.5673 0 1361081.721 1115109.091 0 711992.048 414400.4228 0 145348.5561 436254.3401 598516.8402 414600.8727 1986921.635 634100.1876 203325.5741 130461.3188 117843.0636 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222763.7852 0 0 648409.2713 525726.447 293448.517 0 0 418299.0394 1540985.425 392728.3164 1581354.069 0 0 0 508305.6505 707525.9915 630059.9582 2528579.012 0 269384.7499 484283.2281 0 1391258.925 798379.5891 1137204.71 1627376.501 238706.9921 1003858.82 0 289752.2247 0 423505.7652 0 0 0 0 2380275.039 0 0 0 0 0 928273.4433 0 1071924.675 497584.9659 791655.3196 0 0 0 521157.9016 790807.1144 1408112.926 149275.072 403003.6431 1340669.646 1078963.873 447776.4889 137554.7342 4458106.507 0 0 731848.3232 211138.7138 647668.5652 500802.7162 313983.5116 0 624263.3911 887023.2423 781469.8957 1769797.801 734669.293 0 689804.5612 0 1372461.854 1936919.989 3184309.682 0 0 0 0 0 0 2964119.45 0 5374136.46 0 0 0 0 0 0 451705.4321 511492.9526 0 0 0 818793.8948 934439.4722 523978.0069 959493.4619 337761.4025 169195.2956 406928.1248 1130566.572 0 0 299954.9524 1304767.209 731444.3961 0 2324178.436 534328.0339 588712.5419 652702.2803 1981676.988 565949.5196 273335.6513 1052542.09 1113110.437 376918.9577 858097.5382 538453.1262 0 0 0 0 0 134833.0372 - - - - - 589.6853 78.6 4 589.9021_41.7 0 0 0 0 0 0 0 509586.6826 540319.2461 335492.2024 393598.6108 698713.5844 754944.8199 532398.7628 1300206.839 526206.3048 336256.8714 479021.2886 642387.6993 846165.5505 550562.8591 472959.4049 333385.5788 673894.7033 0 0 552187.2298 879585.2806 0 12716699.01 654300.1338 738846.9199 586458.6144 483426.5174 695898.2386 9931102.071 830202.7274 368545.4049 1068524.224 375321.2798 463462.2589 489167.0907 640284.9077 538955.2576 0 0 0 0 0 0 0 0 0 0 1988972.743 0 0 4896019.732 4808394.017 4197618.819 1062278.063 378528.4709 1292181.483 0 3256165.279 1765851.035 538831.5697 1357946.857 1052999.082 0 3734237.055 0 0 0 0 1929975.426 2272932.428 1000155.32 883279.3083 0 4261779.659 3892664.216 1146546.776 0 1935996.408 0 0 841385.0628 561548.7997 991835.6455 656404.0173 1848198.86 0 0 0 0 0 0 0 0 0 0 0 1924725.283 634526.8469 0 1269184.91 6045757.726 4049051.55 0 488253.8209 1059284.618 2206143.946 1278916.208 1570716.97 1371936.98 1285072.238 3207746.016 2111925.512 1083733.929 0 0 4218880.366 2356602.883 1609770.316 0 533130.7094 739464.0006 1542424.274 1322225.152 802657.7935 1029207.24 0 2816859.4 970850.1587 0 462957.642 947987.6902 832105.6309 2060990.627 0 0 0 0 0 0 0 0 0 0 684303.737 702650.6576 316896.3955 244763.3402 566991.6653 329479.9954 9711110.61 14186921.27 909382.5472 590720.9678 708521.3451 370790.608 0 552772.6774 387408.6391 576925.2255 771192.6141 0 0 357220.6203 361145.3739 834555.0123 394907.2487 492822.7296 740724.2685 1016159.876 390472.503 1384272.212 300589.0882 806920.8653 906471.5565 1521540.639 372330.0059 253605.8122 0 0 0 0 0 0 0 - - - - - 589.9021 41.7 4 590.0093_98.1 0 0 0 0 0 0 0 0 515137.4781 0 0 0 0 0 0 469525.7523 786221.2332 0 1262424.739 174159.9637 0 0 0 0 0 448939.3677 0 0 501627.0966 0 0 0 0 0 736544.1753 0 781448.8525 500673.3299 0 3008836.24 1832891.927 0 340405.8384 0 0 0 0 0 0 0 0 0 173588.2047 280738.7745 1131476.163 150491.3648 2771697.165 686601.3958 336971.5968 1609329.341 139964.1658 653119.4318 1485749.479 1676771.199 315861.9646 147874.1791 146547.6351 199065.6433 517793.6877 469223.0914 132799.8157 0 169229.604 177462.2777 426230.2398 256514.2341 133266.5456 153486.9054 166810.6481 225049.7033 121871.4008 172816.6121 435031.8269 108797.7468 368985.4022 0 358519.7281 137584.3342 146291.4093 249030.9059 159737.2812 149030.4173 0 154765.5797 0 0 0 0 0 0 99738.5088 108317.743 1039418.456 8659.944642 451484.9537 46670.88701 0 22511.29008 40949.96031 0 0 40082.51181 831300.1975 0 0 50303.74406 168842.3644 46605.03461 358416.7065 2921224.885 108916.2942 106989.7197 441014.2271 398083.9542 0 0 23960.04275 0 1484427.374 0 18605.41999 33787.33656 0 226463.6008 2367437.416 0 35718.22282 191762.9172 223948.2746 80584.47776 0 906325.0848 0 0 0 0 0 0 148392.9128 142331.0419 71743.16759 0 110516.6969 79565.20687 113857.7572 56894.42437 0 0 435924.7997 0 323543.6364 79312.82294 0 0 0 0 0 145436.9475 151333.9772 74104.95966 77323.55327 903526.3359 118094.734 43890.13273 0 105244.1078 2208340.554 457369.0522 1192099.656 76923.32451 988638.6261 0 73023.01489 239463.0004 376286.0575 0 128437.5858 0 0 0 0 - - - - - 590.0093 98.1 4 590.0183_23.3 0 0 0 0 0 0 0 0 0 0 658817.4607 0 0 534063.89 0 0 0 0 0 0 0 0 0 313063.9 0 0 0 0 0 0 639947.1566 0 0 0 313607.3832 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182967.3874 0 0 0 0 0 0 0 0 0 1491771.717 0 0 0 875079.416 0 0 307322.4465 0 0 0 0 0 0 0 242235.9469 0 0 0 0 0 0 0 0 0 0 0 429979.3522 0 1738864.049 53396.56569 0 290142.1263 548260.5045 0 0 0 0 0 0 48394.00606 0 1171132.916 0 0 0 0 0 0 1254119.082 0 0 0 0 0 0 316006.9007 235874.3187 138941.2097 0 0 0 167445.5256 0 0 0 0 0 0 0 0 0 0 0 0 472269.1762 0 0 0 555598.0854 0 0 0 123953.8232 0 0 0 0 1146339.356 183861.2601 0 405259.454 0 0 0 401385.5432 0 0 0 179497.6559 0 0 0 0 1061692.361 507416.2763 0 0 0 0 0 0 0 0 0 0 - - - - - 590.0183 23.3 4 590.2182_23.4 0 0 0 0 0 0 0 0 0 0 0 268796.2307 0 0 0 0 0 256635.2107 1825957.88 820714.0888 0 0 0 120321.7809 0 0 0 1207326.381 0 0 0 147069.2525 0 104938.4053 0 0 0 0 0 0 0 0 0 170065.1301 0 0 0 0 0 0 0 0 0 0 151992.4017 0 0 227761.0946 0 263351.2063 0 0 215906.566 0 0 484232.2285 357031.7807 266503.2129 227147.8487 0 218528.2582 762252.4403 0 0 0 1130439.309 227005.5643 2171058.82 226405.5305 1298116.119 390352.5575 309784.9158 0 0 0 146596.773 712343.8403 0 292678.5674 0 208909.7293 173247.9672 0 0 0 0 0 0 0 0 0 0 0 0 162063.0705 0 235734.707 273281.9888 0 0 266646.0273 0 265749.7869 0 0 0 698039.0545 853654.1217 147322.3899 0 0 0 102371.9106 0 0 0 0 0 0 0 0 0 0 924439.8934 0 983433.1692 544142.2663 0 800947.1379 0 0 0 0 0 0 0 0 0 0 0 0 1287917.694 0 0 0 0 0 0 71542.37422 71219.71626 0 0 0 0 0 1443523.5 186559.6399 0 0 0 454370.8966 1325901.515 0 0 129843.3497 0 0 0 0 0 0 629481.4913 140159.5371 0 0 0 0 0 0 0 0 C15579 Flavanone 7-O-alpha-L-rhamnosyl-(1-2)-beta-D-glucoside M+ACN+H Unique NA 590.2182 23.4 4 590.3901_19.7 1507179.154 33842.47428 2141471.12 1037164.66 0 0 226674.189 0 0 474564.3424 0 552056.0481 0 0 0 377177.791 0 0 450969.935 0 0 0 143258.3633 1099143.842 0 0 0 0 0 0 0 0 322725.7937 435914.7417 97367.45265 11823563.18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 82660.79687 65081.57485 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76147.56816 59975.05132 0 0 0 0 0 589069.7425 0 595104.6652 0 0 0 0 0 0 0 0 0 0 118806.6902 75420.26746 0 0 201554.9417 0 1476593.96 5413317.787 0 0 473454.3455 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1151993.051 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18260.05676 4954629.331 1945269.29 0 0 906995.0456 1185160.4 0 0 0 0 0 0 0 0 0 0 0 0 1554729.105 0 4519431.858 4338584.839 0 0 156015.2039 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 590.3901 19.7 4 590.4104_28.6 0 0 0 0 0 0 10716800.28 16531404.69 16624311.03 14280302.57 20777220.06 21494465.72 20684929.37 14229137.62 13407637.29 13535452.87 12119092.47 12896914.84 19276276.35 16030741.33 16363852.56 19191901.34 3827070.959 31257535.99 0 0 21381852.58 30434541.6 14004645.4 29796159.42 18430024.7 23558257.63 6447802.258 17095973.96 18819469.87 43874224.83 20032642.04 13194345.88 13586782.91 21872797.66 16036704.31 18116987.02 13280981.86 16320392.39 3213285.399 0 0 0 0 0 0 0 0 0 17052495.33 9350090.269 356660.4162 23682608.47 18785707.55 13435002.58 15194782.31 16630404.1 23620666.81 10483808.72 15972463.69 24094733.58 21724422.76 15900440.35 21235457.35 17597137.71 32547428.22 25557038.87 0 0 20353363.05 27633860.24 26171873.07 16267655.44 20859172.91 16605666.84 17431969.89 17954030.19 27281997.94 18219961.52 20782987.18 16079581.03 17322050.47 18916392.88 18281191.05 13535324.74 15666934.4 22120912.35 0 0 0 0 0 0 0 0 0 0 15756579.92 19821733.1 12405679.47 11948572.52 20596088.27 35082826.44 36503582.98 17864215.89 14920289.62 13175041.29 17314393.72 23462421.61 26067200.16 19283265.92 19977625.55 29620127.15 18118923.66 18992348.48 0 0 15629964.9 18238781.79 17169648.15 8272758.818 16343597.24 16884725.29 22838737.1 14787637.76 15096385.87 17665304.13 25773124.35 29493714.35 14434749.8 14868686.64 11243132.21 18236706.58 19745049.63 23508990.61 0 0 0 0 0 0 0 0 0 0 20394723.55 14178264.14 8485600.148 10872472.91 16471392.9 8426204.175 17933504.74 22659378.64 27771550.9 13048112.83 22288229.39 19106974.85 0 9574067.388 28588861.64 21082476.3 25331549.33 0 0 22634587.3 14836830.97 20399528.71 18244535.24 21307511.38 25637356.53 26414830.78 21557494.73 32286872.96 25360842.83 14422188.24 17171602.35 19357496.41 21933441.24 12096320.19 8553777.394 0 0 0 0 0 0 - - - - - 590.4104 28.6 4 590.4535_37.4 1413803.155 1605411.168 1282266.449 1544491.945 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1066996.171 860473.0232 1169452.749 1025214.611 1360357.455 1103675.435 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1805076.994 1030779.013 1157108.546 1130656.131 1597850.121 1252751.159 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 977105.111 1152665.429 1356323.804 1075017.011 1151379.148 1064374.718 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1425311.597 1210912.857 1302711.154 0 - - - - - 590.4535 37.4 4 590.6153_23.6 0 0 0 0 0 0 0 0 0 778418.8427 0 0 0 65211.55706 0 0 0 0 0 20763.50316 0 0 0 79369.68281 0 0 0 0 0 520024.68 0 0 0 884425.635 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2296609.104 0 0 0 0 0 1014427.155 0 0 450642.912 601517.5117 0 0 0 0 325142.989 0 0 295864.7028 518721.1013 0 0 0 0 0 0 0 0 0 0 0 0 198448.9242 0 0 0 0 0 0 1617935.53 0 0 48655.16336 0 0 0 0 0 0 319095.7167 0 0 0 319439.9018 0 663008.1903 0 0 0 122905.609 459577.3849 0 0 0 732762.2345 0 0 0 0 1142912.94 0 0 0 0 0 0 0 0 0 0 0 0 0 433628.1925 0 0 0 1004227.494 659952.2733 0 0 258939.5737 0 0 0 0 0 0 0 322154.5323 1367812.939 0 664702.9171 899070.1148 0 191156.7695 1300994.171 0 0 164876.3362 287081.0006 0 0 0 0 0 0 0 0 0 0 - - - - - 590.6153 23.6 4 590.7233_67.2 0 0 977921.3169 0 0 0 1923120.187 95543.41751 0 3228450.935 202097.7603 0 0 2232587.048 0 1794597.938 0 0 0 1646083.212 0 212210.3482 0 1806603.974 0 268959.9073 948379.8451 0 3829039.113 0 0 52476.17254 224789.7968 313058.8835 277271.5326 0 0 0 1867937.522 905178.8953 0 243663.3087 283945.0163 3629883.234 0 0 0 0 0 0 0 0 0 1969376.06 257871.6867 1392986.1 2836568.799 0 0 0 0 2276910.048 0 2427774.702 1211135.075 0 414364.9287 1942469.138 0 0 0 297127.3824 0 917981.6674 237069.0521 445029.0994 0 304308.0654 247180.79 205975.6324 264346.5265 0 99978.58194 263511.4651 1298528.099 0 236377.7776 987180.4884 0 1844497.756 591142.2439 1639102.223 0 0 0 0 0 0 0 0 0 1033960.541 272081.1813 530243.0033 406659.1157 298266.0784 1843397.519 445046.8737 267212.6859 0 0 0 302712.6313 2265926.226 419985.156 308688.6101 544951.8976 0 2891728.231 292092.9777 0 0 0 5456677.879 0 2737407.639 0 0 370920.5004 0 448879.2096 460779.0014 378970.4139 0 323201.3057 942503.1363 575850.1777 840940.3496 598500.0375 235618.247 0 0 0 0 0 0 0 0 1431942.851 0 173762.2587 322756.3065 0 207128.6826 183939.5008 2362589.076 0 0 0 872711.0825 0 0 0 0 0 167937.2943 0 0 1780598.92 212113.6824 0 4161622.078 0 0 0 195679.2165 1061734.468 560331.0791 60968.23293 0 0 3663219.401 2183302.795 0 122780.2144 0 0 0 0 0 0 - - - - - 590.7233 67.2 4 590.7686_58.5 0 1717320.386 0 1983649.083 1482566.048 876612.6087 0 175672.8397 0 0 0 0 0 0 298758.4809 0 0 0 0 0 0 0 762803.0263 255247.8905 0 840022.4479 0 0 0 0 0 1268776.651 0 0 0 0 0 503782.0184 0 0 0 0 485092.9299 0 0 0 987204.2475 2910257.019 1870599.454 2111972.554 2333981.055 3749399.131 1710633.758 1339292.295 0 0 0 0 0 0 2162623.359 0 0 0 1405607.5 616196.607 0 0 0 0 0 874020.9118 782383.594 1051284.528 0 0 615057.0454 0 588442.6161 445727.198 0 715500.0525 0 0 0 0 298836.3823 0 658565.6128 0 458818.6789 0 476346.2992 441533.3479 1706718.942 1841575.524 1744358.815 3069652.218 1899116.037 2092977.966 1075459.428 728784.2371 0 0 767602.1129 398389.9386 0 0 0 0 625016.4148 0 0 0 0 292760.4253 0 0 0 0 1913745.69 1675608.298 0 0 377458.0565 0 0 1104721.568 0 0 0 361139.3233 0 0 0 0 0 0 0 544355.2129 818457.4398 252098.0589 1414685.427 1625570.901 1069451.63 2639019.87 936326.5466 1832964.709 527536.6345 319418.3138 0 0 353616.6476 459316.4704 0 0 0 0 0 0 0 0 0 0 0 392489.7858 0 481040.4585 1256520.684 1985886.442 0 0 1029669.172 0 0 0 0 0 0 0 0 0 0 0 0 354463.4348 809988.3102 1110142.662 1186353.124 2331195.816 0 - - - - - 590.7686 58.5 4 590.8537_65.6 9554199.272 4389543.244 4261812.892 3831755.447 4671003.507 7223850.992 9505384.367 10460435.74 5274794.907 10177697.46 5531768.57 9520700.906 10166133.32 11188440.03 9513204.096 9141851.106 8492015.115 9555763.885 10412270.34 7233850.182 6644648.501 11160397.64 5268630.101 7994145.804 5680920.948 7665613.538 8977886.065 5628509.268 9949752.6 18486264.52 7631320.034 8272041.95 11534407.31 9732137.185 4501090.273 10349855.47 5479151.94 8440656.506 5374968.42 6257107.854 10045117.31 11917465.73 11435251.54 11202675.83 7733909.949 6126461.891 2823033.376 2800498.626 3070342.434 2788278.352 1999459.583 1892852.494 4501924.976 6180795.825 11764297.17 8562279.54 5471118.607 10557016.64 10359256.05 8995447.407 11896541.35 6785730.927 9613112.089 10578850.34 10332798.81 7765214.511 8887581.816 8847513.963 5912359.121 10865838.18 10535029.75 10204688.75 4653650.428 5507996.21 8527369.036 7983009.028 5775641.439 7046275.668 7354287.664 11952523.54 11603862.36 10486826.41 9366360.999 11218012.48 10182847.59 9442931.732 12234863.48 7410985.514 8796536.725 10860755.85 8974623.578 6368152.16 6007317.592 6707831.774 2394247.422 2171509.627 2336794.627 2440811.344 2461316.498 2377719.894 4280520.027 5091413.698 10669127.06 9652353.856 6514970.324 11637873.38 10904401.57 10134708.19 9507175.259 9002101.003 11503482.49 7554941.472 11288364.32 11009609.75 5897108.3 4983578.102 11158448.73 8966157.856 9513885.708 8952820.41 4746524.925 4343122.682 8192525.271 7387252.547 11024442.81 10615089.65 10111607.92 8729359.267 9482900.501 9232121.458 10578471.58 8312033.871 9031865.185 9435739.301 11967374.54 10257917.56 10293053.48 11693557.91 3327317.073 8720931.691 6612802.74 6524285.115 2361411.607 1789356.695 2055145.7 4006219.094 4907336.569 4531477.913 5652146.055 5081104.745 14719647.63 7012783.14 7158483.886 7626167.485 7410898.535 9378259.516 11232475.31 9793286.531 8041938.506 8988957.878 10765164.12 10716469.05 14681804.24 7367710.026 12795155.22 9435411.998 8776623.456 5947383.77 5956704.598 8312483.993 8412129.168 6783678.725 5647042.691 9237994.38 8728256.353 9582769.958 6527363.597 9431374.713 8383070.889 6294436.612 8456336.636 7509659.952 13139809.26 6050607.618 10761019.21 7725266.77 5793052.123 4316121.417 3761835.911 3936566.824 6125221.894 - - - - - 590.8537 65.6 4 590.9182_24.8 0 0 0 0 0 0 0 305973.1103 0 232378.8848 0 327103.529 225967.4104 0 0 0 0 0 0 0 438232.612 0 0 775713.5944 0 0 0 0 0 0 0 270101.6807 0 0 0 0 0 0 0 0 0 0 400650.8938 2817592.041 0 0 0 0 0 0 0 0 0 0 1846888.869 373042.7835 0 0 137184.4017 83378.20409 429800.8313 0 0 0 0 0 0 0 0 0 0 0 0 0 630978.1479 0 0 0 550091.1056 0 0 0 0 0 0 0 0 0 0 0 175544.9641 0 0 0 0 0 0 0 0 0 0 0 195763.1838 1049702.636 0 0 1118091.611 0 0 0 0 0 1173558.395 0 0 0 0 0 0 0 0 0 0 0 0 0 643163.7991 0 0 2416037.494 0 0 0 1358022.755 0 0 0 0 0 1057721.674 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389960.1818 0 0 0 0 0 0 0 0 0 0 344131.4148 1971754.146 0 0 0 0 0 0 0 0 372228.6408 0 0 0 0 0 0 - - - - - 590.9182 24.8 4 590.9237_78.2 0 0 0 0 4183988.671 3368019.105 388793.5651 1076215.696 5205700.246 1826444.648 7735068.689 1849939.743 2263174.275 1437262.129 808222.2715 3182264.565 1353326.362 1053988.45 1431628.862 2629487.647 1769266.557 2237446.83 1092362.764 1043853.904 1953597.86 1558886.307 2152193.846 1775911.078 2879361.549 0 6498293.797 1463786.588 2027815.464 4766939.033 7718916.396 0 1422584.089 4467049.428 3710156.703 5297827.807 1982087.623 2644789.299 2649863.448 2425890.256 1122404.199 2806361.19 0 0 0 0 816453.1279 0 1700169.551 925656.241 1632803.913 1372774.046 5163256.133 1170416.843 1582176.73 2283404.133 1473692.544 5407937.1 6509988.963 2313273.876 2097702.433 6801138.583 4090448.363 2578870.078 7880050.041 2898717.591 1958131.858 1723946.114 1668120.907 1119034.972 2375634.679 4263098.042 0 3541019.554 3592511.292 1465312.071 1669278.748 2971589.838 2018147.854 3388992.746 1773138.762 3491693.076 1881909.781 5053422.576 4230954.279 2769121.663 3138089.93 0 1948309.108 1223489.851 283736.5989 245643.8101 0 0 2201559.14 579443.8631 1130793.389 1104460.893 1960568.359 1761210.448 8342862.295 1692471.554 2247316.48 2063498.478 1914471.373 0 2718267.771 1678755.858 5128945.925 1927446.969 1900320.621 0 1696252.344 3716471.004 2003749.459 2398933.429 993349.5317 1097533.587 2679617.639 6834264.122 3002095.136 2466804.227 2252963.477 4237075.824 4743685.606 2928996.944 2368081.723 2314813.7 6201421.498 1673964.696 3516102.218 1753875.298 1924526.212 2504767.339 3362663.071 2034563.203 1373457.038 1268558.079 1367115.63 1823980.336 0 0 0 0 548729.4928 648210.3988 1569797.867 2475073.676 3806319.398 907309.7849 6178723.045 1834920.693 0 0 1175703.615 1832816.321 2177835.607 3176529.084 0 1232194.574 0 2058930.241 1761296.958 772488.1713 588965.8168 6323787.734 1782894.695 2529888.344 0 1865746.346 6245153.739 5432123.421 4449090.373 1415498.729 5446834.427 0 3126386.091 2216734.819 3253094.347 5245400.156 2385217.681 1239872.722 2655763.801 0 0 0 1742113.666 - - - - - 590.9237 78.2 4 591.1136_77.4 0 0 0 0 0 0 0 0 1881858.173 0 0 1661673.037 0 0 0 0 0 0 0 0 0 0 0 399625.6118 0 0 625689.5387 0 0 1260581.191 0 0 0 278799.6808 0 8691907.599 0 0 0 159853.2628 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1141129.834 0 3416434.018 0 0 0 2674013.752 0 0 0 0 0 0 0 0 1868441.867 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 645210.9582 903186.7374 0 0 0 0 7064226.616 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 671924.9047 0 0 835669.6656 0 0 0 743428.689 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 59187.00929 0 0 0 172857.8308 685634.4265 3310526.82 0 0 0 0 0 0 0 0 0 0 0 0 0 1424472.852 0 0 0 0 0 0 0 2380287.891 0 0 1731126.12 284895.8673 0 0 0 0 0 0 C04630;C09763;C19961 UDP-2-acetamido-4-amino-246-trideoxy-alpha-D-glucose;UDP-4-amino-46-dideoxy-N-acetyl-alpha-D-glucosamine;UDP-N-acetylbacillosamine;Manniflavanone;UDP-4-amino-46-dideoxy-N-acetyl-beta-L-altrosamine;UDP-4-amino-46-dideoxy-beta-L-AltNAc;UDP-2-acetamido-4-amino-246-trideoxy-beta-L-altrose M+H;M+H;M+H Multiple NA;NA;NA 591.1136 77.4 3;3;3 591.156_101 0 0 128267.903 146852.8803 1319125.005 1500932.113 0 0 134268.9214 365082.7369 466345.2866 0 0 337941.4905 0 404159.6826 0 0 225075.4884 31416.09272 443567.7557 579376.1527 0 0 1648739.747 1428906.456 0 305909.4681 64869.75154 154650.8873 0 0 403165.4608 0 375204.3734 0 77467.42572 0 0 0 0 405163.1412 692708.1963 516157.4201 2049462.618 2000796.135 0 0 0 0 577545.035 505405.1068 0 230182.2897 0 0 0 0 0 0 0 0 335281.8227 0 208252.2067 0 0 226830.8454 0 0 0 0 0 256682.189 0 258074.0439 215286.7087 0 0 306443.8445 222622.4261 1410863.111 365398.0476 278396.6209 256264.4994 320757.2597 236434.4297 213059.577 222832.755 289127.9977 333349.8678 262508.0421 928335.4753 832264.0137 644608.106 656845.2532 0 0 656491.6351 677651.0577 52742.59983 22436.75716 796743.5232 0 0 119379.4902 38324.04342 0 418854.6886 0 707736.0659 46716.0823 721098.6856 497890.4678 0 688600.2485 0 497869.4672 142026.6745 336629.4425 7582.110046 1496.528307 1411960.202 110854.5569 35801.01754 512293.6018 0 140427.3471 811455.76 0 660252.7123 71168.66243 290576.427 41024.26191 269254.2496 140857.2033 417417.7878 121114.6652 904604.6024 230200.9984 1949864.463 1872330.227 555647.3833 658864.7035 0 0 307635.9572 229325.4538 0 0 1021953.642 0 0 0 204174.6804 159050.2843 300353.4637 384361.0998 0 0 1081301.637 693262.6041 1425841.475 410906.6198 0 374922.4331 362336.3995 0 0 648667.1196 561237.3572 113039.7897 0 344025.0703 922170.0179 1174143.47 828426.9753 0 799706.049 457845.4571 0 365696.7049 274894.6164 800229.8088 320466.5266 1296677.159 1216060.738 433218.7869 264644.7231 0 0 C06777;C20572 Pradimicinone I;alpha-15-L-Arabinotetraose M+ACN+H;M+2Na-H Multiple NA;NA 591.156 101 4;4 591.1701_23.9 0 0 0 0 0 0 0 0 0 183927.6465 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137461.1367 0 0 0 0 0 0 133262.4478 0 246677.8599 0 57646.20123 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195770.0615 0 0 0 0 0 0 40706.28931 0 122234.8354 459936.8739 234991.3274 0 0 0 0 43668.74846 96105.81983 0 277679.5687 831444.543 842572.8796 98858.34994 0 0 354967.7769 257029.3007 0 0 54642.83202 522838.3646 0 0 0 0 0 0 0 0 0 0 0 0 0 40710.88052 0 455142.5885 0 0 725850.4333 0 0 0 0 568759.1784 606262.9332 0 0 107784.1696 354268.8006 0 0 0 0 162343.6485 333547.2519 0 0 296128.3904 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 723028.9878 0 0 0 0 0 0 0 0 339432.2293 0 0 202837.5841 0 0 0 0 0 85051.26393 0 0 0 217802.0207 201147.3952 195305.5053 0 342732.6574 0 432338.3709 1037366.926 242868.2955 0 111253.0224 0 0 0 0 0 0 0 C05921 Biotinyl-5-AMP M+NH4 Unique InChIKey=UTQCSTJVMLODHM-CFYKWCKVSA-N 591.1701 23.9 4 591.3183_29.2 5634608.969 12125017.08 8413614.229 7497521.693 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1656458.312 0 1233325.644 15776677.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1389610.394 0 0 6908426.59 4572891.318 13986243.21 13227731.32 7069340.243 4210351.552 0 0 0 0 0 0 0 15728289.67 0 0 0 0 1659995.15 0 0 0 3964313.229 0 0 0 0 0 0 3638303.536 0 0 0 0 1989449.398 0 0 2641600.454 0 0 0 0 0 0 1619605.489 0 0 0 8985649.506 10172155.79 12904202.17 4893692.855 3477891.276 3203949.866 0 0 0 0 13280812.88 0 0 0 0 0 0 0 0 0 1940471.185 0 0 0 0 0 0 0 230165.8557 0 15821569.74 0 0 6030236.388 12198208.78 3512445.324 0 0 0 0 23699475.33 0 0 0 0 0 0 0 3165675.71 3733343.38 5537693.241 6039380.892 3330261.947 4726478.598 0 0 0 0 11328554.22 0 0 3439246.706 0 0 5043858.63 2596139.906 0 0 0 4167946.773 0 30951680 0 0 0 0 0 1906697.19 0 0 2757307.682 0 0 0 0 0 2461618.505 0 0 0 7732596.525 0 0 4442217.858 3140962.073 5020332.271 7082798.085 C05791;C05794 D-Urobilinogen;Urobilin;I-Urobilin M+H;M+H Multiple InChIKey=KSQFFJKKJAEKTB-UHFFFAOYSA-N;InChIKey=KDCCOOGTVSRCHX-MBTHVWNTSA-N 591.3183 29.2 3;3 591.3546_63.2 0 0 0 0 537497.589 0 0 0 0 0 1638815.704 3320077.565 0 1314368.945 0 1804386.692 1316890.967 0 2846103.762 0 1981200.074 1828281.93 0 0 0 0 0 0 2669740.723 0 0 0 1818423.438 2190528.68 1194780.485 0 0 0 1510966.066 0 0 0 1229486.485 1657701.792 380502.8414 0 0 0 0 0 0 0 5001322.333 3629765.38 700445.9792 1408890.342 1004831.379 1708462.771 1648648.935 0 0 0 0 1071253.535 0 3448860.1 0 1446612.942 1378310.697 0 0 1832191.299 596441.1979 1019576.131 1976531.44 2621008.385 738029.232 1057848.901 994749.1081 912186.845 3016303.54 1856693.335 1210527.59 1436158.294 905925.6372 1395118.038 0 2054770.017 1320545.641 1389159.534 2419131.824 908780.0575 821258.7295 979502.5179 0 0 0 0 0 0 1028593.526 260194.3631 3597754.391 2845096.012 2129754.283 1351878.638 0 0 0 0 4918308.034 0 0 0 0 0 221015.1459 0 0 0 0 1401357.755 0 0 0 706667.0079 0 1337575.692 2492836.849 0 5975661.331 0 3095192.843 0 0 635102.8886 298527.0408 1180540.95 0 0 0 0 0 0 0 0 1542228.559 0 941460.488 1036275.184 3212834.878 0 0 0 0 0 0 0 0 0 8073358.523 0 2094516.48 558210.6694 0 0 0 875726.3632 713633.417 1298204.413 0 0 0 0 0 1396650.234 0 0 0 0 0 0 0 0 0 886341.7131 1343914.087 1027746.039 813122.1697 0 0 C09078 Cotylenin F M+H-2H2O Unique NA 591.3546 63.2 4 591.4062_26.2 0 0 0 0 0 0 0 1183174.472 1099252.087 735634.6941 530982.5773 1261059.825 1605785.052 854962.0174 790049.4111 1142634.927 537875.1351 830072.9589 1395453.732 1107992.547 842960.9533 807495.7009 0 1139926.092 0 0 1534972.056 1410849.444 762048.5573 0 1434549.17 744373.5935 0 845899.1893 869603.8023 0 1206463.022 906488.7255 960134.1248 860608.4637 970149.2929 857721.9107 646208.8489 702760.4554 0 0 0 0 0 6515146.509 0 0 0 0 1981215.217 404521.6123 0 1857209.268 2463206.776 808169.8323 1012941.59 0 2315506.634 2255520.61 0 3931899.746 0 1347851.254 2269214.696 504958.3475 3901377.345 1193650.864 0 0 0 3360750.159 0 0 0 1255030.273 998315.0357 725773.9764 413068.0617 0 1467530.796 6352957.643 0 0 78978.73926 0 988380.5195 5366111.754 0 0 0 0 0 0 0 0 0 0 2092772.784 1255843.745 3200553.03 297170.3799 4191593.794 4651428.285 2992139.449 1780548.707 0 635990.5152 882801.4267 1390575.036 1613053.433 0 0 2822438.032 1603694.283 0 0 0 2450809.269 4708638.423 1942939.412 0 0 3372969.656 2365955.371 2036930.976 0 0 5302907.927 2404875.103 0 0 290656.3141 1821239.152 0 3499909.58 0 0 0 0 0 0 0 0 0 0 1022118.347 1125171.386 335932.6613 569090.0929 1645503.537 693335.5425 0 20125463.83 1337308.525 887314.0529 1024763.975 692518.0256 0 0 1192317.284 1055895.639 1066807.271 0 0 1327945.511 1697931.564 1706422.303 676367.0412 1231804.075 532426.4656 0 1015445.738 2350478.99 718541.2426 1426423.423 1344724.214 1455622.735 1094499.746 1387627.236 633530.1849 0 0 0 0 0 0 - - - - - 591.4062 26.2 4 591.4135_28.8 0 0 0 0 0 0 2724028.852 4305037.428 5183996.487 4726530.137 6036432.444 5949849.94 6015973.52 4345151.423 4912052.785 3434390.623 3437735.604 3930506.054 6128267.809 4875356.355 4875360.764 5841642.076 0 10057020.28 0 0 5855770.568 10310156.86 3120783.218 0 6743009.998 7152580.913 661769.6933 4741969.555 5787992.474 0 5695170.777 2919719.061 3918408.226 6125860.319 4470901.273 5666526.79 4476693.429 4833523.402 0 0 0 0 0 0 0 0 0 0 5829470.917 2557827.034 0 6553170.663 5055476.075 3909854.263 4833964.338 4502506.881 6939116.772 3376480.187 4367379.786 7764857.877 4884919.246 3619517.614 6178984.631 4335444.541 7631976.225 8055573.708 0 0 5365521.013 7376742.327 7982670.916 4102110.922 5287805.362 1546934.343 4566989.573 4871944.365 9234713.056 5210188.683 5893248.28 3030694.82 4108853.1 5607009.972 5167563.257 3901616.237 4541875.015 6069093.198 0 0 0 0 0 0 0 0 0 684904.1472 4302072.804 6013441.515 3143258.482 3514561.399 6153715.06 10144718.57 9970379.1 6176029.418 4846097.011 3582122.873 4937554.86 6615730.866 7564872.204 5013943.427 5954574.641 7700770.058 4734823.544 6043994.23 0 0 4689626.149 5295361.19 4759968.584 2934191.468 4248045.49 4354827.158 6020700.434 4319430.644 4890875.454 5671066.637 7725945.607 8214765.594 4431594.843 4180782.34 4014125.263 5419008.012 6168717.248 5984554.439 0 0 0 0 0 0 0 0 0 0 5751423.238 4091075.71 2568895.789 2900058.246 4496865.418 2545232.682 0 0 7794442.379 3382323.921 7805923.157 4763283.216 0 5626223.7 7606487.21 5338368.153 7555007.468 0 0 5782031.206 4333221.826 5968801.344 5429190.612 6435923.631 8847209.403 5790384.581 5977605.065 8759514.008 6645246.902 4273668.315 5207496.691 5198164.185 5999908.006 3563108.042 2000517.692 0 0 0 0 0 0 - - - - - 591.4135 28.8 4 591.4974_22.4 7452085.895 20729598.81 13123479.97 10298193.36 1139893.416 1125427.5 458880.3457 472159.2324 169206.4858 732864.0929 380836.5987 0 578782.5927 784378.3018 829800.34 880558.2496 1087157.892 817972.6836 0 0 552644.0253 432230.9522 843419.2011 160076.729 865756.6804 840065.5541 166690.3861 0 1161541.006 0 324284.8604 163439.8838 226726.7193 164618.8464 0 145669.2998 532774.5307 146931.8154 434505.3242 912564.2588 1259291.175 917547.6228 862541.0399 421148.6468 1041612.253 978321.6719 12838761.38 11359554.66 23967896.28 17300129.25 15183008.27 16183411.2 1476803.849 1366627.19 281441.5928 974499.9078 361666.9365 502985.3835 0 901445.6271 710343.2475 1005360.874 0 817763.7424 267538.8406 654678.1564 505824.853 805692.05 681500.4447 1177183.547 595493.3728 1538651.748 1747271.3 1843921.092 616689.4602 1511478.095 628124.7662 589572.5766 436133.3938 275777.4339 1102646.884 0 454301.5648 271343.3871 1109700.042 0 1111119.609 1478519.354 668781.9524 1124766.732 1224691 274647.7597 1793796.88 1619331.581 21202786.14 15873093.09 16126199.57 24158867.98 17474194.18 15509553.32 1107420.921 1001215.884 813881.0263 0 822601.7763 1373348.821 0 0 731348.5796 653100.8975 0 1361678.905 1471726.551 1220684.743 966434.2463 0 1539689.958 0 836035.2012 1690684.218 1136693.054 982425.4535 0 1071571.973 1866840.627 0 1089089.631 0 826413.3376 0 1386889.634 1118019.143 727741.9331 1548859.255 1131587.717 1089317.192 1336488.996 1285930.928 1347712.921 1883115.464 945743.1484 1054372.462 11626879.31 10393357.99 18367174.14 16450116.73 10375412.13 10249447.92 825097.8535 780546.7381 0 0 0 0 0 666935.2296 0 0 0 0 0 0 0 0 0 0 0 682507.7917 568634.1077 977209.7098 639037.4851 1455385.284 0 0 437173.2017 0 1040598.013 0 0 951949.3148 0 673281.9307 812688.4594 1095586.978 1034451.108 615795.6026 546575.4089 11226952.17 11486204.63 23549039.77 6978451.785 - - - - - 591.4974 22.4 4 591.6647_23.9 0 0 0 0 0 0 0 0 0 0 0 660347.5867 0 0 0 0 0 0 238226.0328 0 0 0 0 0 0 0 0 0 0 1186054.187 0 0 994093.964 0 0 1051657.241 0 0 0 0 0 0 178489.0986 0 0 0 0 0 0 0 0 0 0 0 360525.8137 0 0 935503.5248 179532.3694 0 0 703029.6833 552171.4314 0 0 535102.182 902832.5122 0 0 0 0 0 0 0 286679.5455 155723.8937 0 0 388430.312 339648.1197 1053599.095 62603.61129 3141036.129 0 671305.7401 0 1122026.168 354149.5958 636064.859 82627.47614 0 418037.7542 0 0 0 0 0 0 0 0 0 0 255642.2404 586085.8355 442163.0948 0 0 0 0 0 236397.2979 367764.2265 2172973.972 173022.8981 711881.6531 0 379261.3522 305191.6461 358848.0026 0 0 0 244872.2656 351742.6271 442976.9634 0 0 0 190532.0258 385140.448 857042.7227 0 0 601198.6333 442007.0029 602012.6844 686799.6044 344685.4483 0 660600.8142 0 0 0 0 0 0 0 0 0 0 105342.9243 133353.8725 452479.973 0 1153760.144 421863.169 2482814.028 2912044.735 0 0 217913.3384 527824.6181 0 307649.3984 794562.3553 0 0 0 0 129949.8671 0 0 156213.792 402938.0903 146722.3861 172453.228 256752.8247 452267.3017 140436.6422 209133.6931 261693.4296 0 706567.6998 0 135758.9969 0 0 0 0 0 0 - - - - - 591.6647 23.9 4 591.7488_24.6 0 0 0 0 0 0 0 721544.956 589140.022 0 874854.3428 528423.3223 571823.0944 385794.07 466763.6234 668989.567 0 251063.6463 652141.2822 303540.5589 231944.6771 240056.5464 0 2125331.899 0 0 296383.5827 1704734.866 0 8605335.591 768996.4649 557504.8276 0 402397.9469 686333.4308 4819944.804 1223826.109 289729.6483 197077.1419 219933.476 231787.8409 171276.7191 173631.5936 763945.0579 0 0 0 0 0 0 0 0 0 0 3912210.922 715929.5084 0 763698.7227 1377271.342 147713.6985 0 752395.5115 2021731.341 0 690654.7441 2128420.019 0 0 401436.1001 904064.0918 2702789.311 0 0 0 1537233.376 2166925.019 3896688.752 0 779443.8381 0 1352180.533 0 1513019.85 0 1419434.94 3721189.551 0 322695.0271 0 0 1486160.477 0 0 0 0 0 0 0 0 0 0 0 1245584.938 936535.7338 0 0 1954302.734 1469934.72 1719809.902 1340170.095 661264.2422 1719282.669 0 1830798.409 3643391.772 872157.6185 1534300.665 4133315.949 880453.3955 3334053.524 0 0 0 0 449439.4057 0 2343459.692 2603726.98 0 822030.8883 959317.6081 0 2331940.532 2389877.967 0 0 603148.5997 936481.8369 1358748.446 1903329.736 0 0 0 0 0 0 0 0 0 0 799087.008 649967.4477 329434.6417 462660.6386 479685.9456 376428.3828 7037614.259 8410012.451 557973.1064 0 754790.7055 597374.7446 0 253990.4535 1189858.512 378254.4246 563525.0831 0 0 612258.7263 442642.0061 1129007.238 782460.4738 392390.6171 729198.8927 671800.9178 1125049.388 455482.2474 587827.6915 564891.5123 965859.7919 845027.0734 840100.6037 366645.3188 273969.8111 0 0 0 0 0 0 - - - - - 591.7488 24.6 4 591.8527_65.7 4338388.729 1154222.309 1930715.752 2278450.279 4960933.13 6012086.471 6998491.25 6485789.92 6306053.902 8187054.836 6552600.14 8507900.507 3672316.69 11021645.93 5164381.457 6246806.516 7745199.382 6449237.197 12863527.08 3418636.318 6047958.824 9979516.486 1856790.23 8327788.179 3312108.127 5009685.618 3043029.529 4856003.999 4375162.649 0 12037148.11 6811377.985 5643182.037 6417166.634 6048196.8 0 3515125.701 5368905.982 3231954.833 5956434.401 6842067.947 6232831.693 5263096.17 7105691.251 3922104.876 5969545.321 2692859.432 2173306.457 1569437.839 3041908.882 1659609.678 1626692.697 3006498.309 3971066.418 7476072.856 5006346.087 4230030.452 4534046.13 5610067.558 7987425.374 6008260.052 7055776.839 5412734.594 4974864.762 10412979.79 5186606.161 4553385.659 3796775.599 5023058.768 6344786.785 8175516.061 6387874.94 3365837.314 3704790.201 5755347.301 7728607.24 8298362.872 3936649.261 9152603.362 11955709.31 6164368.816 4543496.558 7414179.491 10667510.73 7878095.062 8753051.404 8601400.047 5875217.103 4036941.232 8618562.424 4665116.188 4028491.353 4679457.183 3875105.732 2238336.537 1366282.632 1686727.945 1369324.57 1822282.505 1336917.167 3348591.29 2977037.085 7141604.556 7664785.824 7316661.326 5212667.133 7056609.023 6217358.179 5055863.613 4623327.528 6777412.611 4935065.032 7897429.432 8729031.022 5249979.691 4431433.467 4270173.239 3761310.897 5239364.529 4832895.419 3363213.808 2709261.29 4600058.068 8837433.025 10234703.09 5539957.848 6321852.716 8623760.002 5753388.843 8598242.269 9555383.426 7786334.634 12690176.38 8855304.522 6236699.653 6444978.937 8115736.913 9672017.423 5554338.035 5373005.72 4223736.621 4199366.262 1904869.219 1546805.852 1197287.727 1729592.173 2358081.166 2997671.761 3518123.084 3757859.501 8275843.156 5338610.836 5330268.893 4050923.979 7612954.046 9109520.372 6287766.226 4318291.7 4264535.817 8708604.846 7429554.179 7435307.441 6057509.048 4991269.15 5326130.361 6475023.354 7691625.465 4151972.247 4188632.833 5844694.08 6881663.9 5848094.515 3398810.929 9751894.286 5512591.764 10694923.93 4258045.221 2458760.386 16287283.15 6483911.809 5293805.616 6930504.99 5310879.923 6899671.705 7556975.476 4772076.553 3869080.07 2643241.445 1797281.826 695652.9764 5696315.263 - - - - - 591.8527 65.7 4 592.0798_24.9 0 0 0 0 0 0 838287.9627 547679.7194 805735.0991 248035.521 793749.4483 888172.8505 1147070.069 748508.7141 637713.7157 696281.1861 598082.2214 470494.3749 346794.5578 635381.8563 521902.2916 536924.4173 124988.0123 849931.2881 0 0 616245.4362 1810229.319 989508.7783 7195187.961 1089849.54 358512.4175 0 890221.0802 365057.8616 2772352.642 2389470.38 419566.9384 446556.3475 989826.0815 437658.0146 1398838.745 288657.7894 364684.1253 0 0 0 0 0 0 0 0 0 0 2129766.708 1741300.402 0 0 1646864.426 150250.3402 1046359.286 1702733.898 1274190.847 0 2149084.738 2650641.092 2144107.157 1476322.471 712861.3662 1134157.785 1439458.547 1137547.135 0 0 487857.4257 1117594.655 922916.2285 595375.4916 0 509455.0469 1497638.174 0 966566.7569 3060370.932 2345622.776 2632234.687 1868457.938 0 517473.1362 3150115.989 0 0 0 0 0 0 0 0 2639640.343 0 0 0 154058.4848 1210850.807 0 1771500.323 380258.3551 1299412.489 3014687.547 2418090.015 908587.7434 484484.0963 0 1998727.835 1623803.697 416225.2352 729958.5469 1176548.755 994773.1529 556002.2483 0 0 0 0 1219929.511 557129.0017 785535.069 0 1339430.053 764780.4084 0 101649.6281 810196.0877 1556847.055 2027992.883 1220285.832 681644.09 0 2436875.327 1882712.055 0 0 0 0 0 0 0 0 0 0 845278.701 314207.2012 387468.3493 228632.1599 992121.3298 370306.6354 8019242.388 5754565.75 619272.6942 361304.9717 598250.1301 395794.2617 0 557455.1189 341652.8203 839949.9257 809885.5994 0 0 1046821.872 469865.1267 585289.4204 1218067.075 683418.4903 750285.0625 487826.0772 724332.6579 2214528.118 801114.7301 772457.9532 849709.3604 1218105.465 442789.7354 417494.172 235068.8848 0 0 0 0 0 0 C13756 Dicloxacillin sodium;Dicloxacillin sodium monohydrate M+2ACN+H Unique NA 592.0798 24.9 4 592.2523_50.8 0 5340511.529 2675485.799 2786068.586 0 0 0 0 0 0 0 0 1406732.069 0 0 0 0 0 0 424238.5603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2403597.047 2196982.398 4413143.282 3934512.547 3827104.191 3139310.468 0 0 0 0 0 0 1333665.122 0 0 0 134102.5017 0 0 0 0 0 0 254673.8847 0 950546.0705 0 0 88059.96468 0 0 162074.5247 122739.5675 0 0 0 0 0 0 0 0 0 76135.7428 0 0 0 0 0 3561154.365 3356208.008 3738859.046 4040695.154 3064078.529 3321856.665 0 0 360172.2395 500690.8993 0 725559.9364 0 588953.5413 742795.5938 0 0 0 0 0 486167.2577 0 747681.7907 1158851.449 0 378127.0653 0 0 0 431967.2993 0 0 0 0 0 0 1699662.135 709416.9049 495108.7963 398685.3029 0 649186.8347 0 0 708979.6864 1696534.341 0 0 3117122.661 1986006.474 2996238.194 3339325.657 3453607.042 3200958.658 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 863382.1142 0 0 0 0 131196.0471 0 0 0 0 3009298.696 3979960.985 5779223.743 2255786.863 C09167;C09332;C17685;C20017 Ergosine;THF-L-glutamate;Tetrahydropteroyldiglutamate;(6S)-H4PteGlu2;Lappaol B;Satratoxin H M+2Na-H;M+NH4;M+ACN+H;M+ACN+Na Multiple NA;NA;NA;NA 592.2523 50.8 4;4;4;4 592.3198_29.4 598007.8064 2172014.066 1911998.36 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1720128.857 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 888456.1988 1129288.837 507841.676 0 0 0 0 0 0 0 0 0 1777714.952 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1243465.399 501956.5891 457078.791 0 0 0 0 0 1413925.726 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4089943.439 0 0 1203198.412 1184515.794 3873766.59 0 0 0 0 2420019.76 0 0 0 0 0 0 0 0 0 571531.4081 505218.7202 699845.0706 0 0 0 0 0 998369.3504 0 0 1197577.245 0 0 2636586.14 0 0 0 0 0 0 6504364.014 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 943113.7746 0 0 1815382.645 720736.3952 708105.6885 1174621.523 C07956 Fluphenazine depot;Fluphenazine decanoate;Prolixin decanoate M+H Unique NA 592.3198 29.4 3 592.3903_31.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2169984.566 0 0 0 0 0 0 0 0 948478.1233 0 0 1127960.79 2439349.88 0 0 0 1367863.962 0 0 0 0 0 0 0 0 978817.2787 929383.5488 189651.6786 500275.7683 0 0 0 0 0 0 0 0 0 0 349819.1108 0 0 955790.4844 0 0 686319.2083 1513020.137 773423.7377 0 0 1373930.406 0 0 2746074.584 648769.9021 1461455.878 1534675.698 0 0 1371849.725 1828562.584 1858910.766 0 1057728.276 684201.675 0 242169.6329 775683.6454 0 531064.945 0 870882.6868 0 644704.4488 0 892189.4071 0 0 0 0 0 0 0 0 0 0 0 1004856.716 0 410021.7698 713485.0702 1643096.882 1325361.278 0 0 0 0 0 2710925.688 971673.7336 1092175.573 1257852.642 1922850.124 2661607.286 730202.9039 0 0 378753.3345 0 360491.5437 0 699087.9495 0 0 0 364003.5126 919945.9859 2438961.552 0 1535402.67 0 0 202251.2858 1131304.061 1425633.722 0 0 0 0 0 0 0 0 0 0 744409.4327 603973.7137 561919.5778 1423580.439 0 877974.1291 5534801.775 0 967304.8166 0 1355769.337 1241673.983 0 0 954502.0464 537139.743 0 0 0 1116595.138 891898.1916 995541.9589 1512375.527 0 1388105.181 1584862.229 1556622.665 915593.316 1092489.073 717073.1992 928608.567 712795.7945 1568874.03 0 956988.7229 0 0 0 0 0 0 C11998 Narbomycin M+2ACN+H Unique NA 592.3903 31.9 4 592.4123_26.7 0 0 0 0 0 0 2476820.942 3828476.79 4125341.146 3725308.139 4305556.111 5242339.648 6209784.394 4031028.061 4441134.039 3673468.811 3601634.569 3235047.608 6257209.252 4260767.816 4507444.742 4604439.606 0 5426290.605 0 0 4036327.354 7905031.009 2658376.108 28412321.94 6398114.245 3354151.09 1305399.568 3573904.405 5899272.202 22833074.23 4037666.637 2740662.727 3168495.903 4838079.694 4387937.295 3842002.518 3054582.23 3797363.415 0 0 0 0 0 0 0 0 0 0 11715028.64 6177758.808 0 4977247.516 8778756.389 7476755.581 5341287.164 3802241.909 13358966.23 2536789.136 5995810.746 10299647.53 7282904.019 5038949.69 8163624.092 0 13902647.55 7491357.899 0 0 2850842.983 6038322.341 7258840.852 4438228.042 7378761.537 1372014.689 6640106.802 4327015.153 14231552.61 4858482.299 9917531.897 4066206.399 5608175.751 5431182.031 3328415.539 1498783.702 2951187.023 3753594.162 0 0 0 0 0 0 0 0 0 0 2616798.687 7877346.008 3659765.875 1445341.633 6798246.697 17366699.52 16498372.38 7058787.491 6198033.547 2155137.384 6905588.994 7844264.528 6143756.622 3416176.529 5390285.625 9433515.341 6227359.294 8179436.886 0 0 2537982.479 7235644.106 6168089.759 5513970.035 3512002.351 6014157.683 6709766.16 1097396.139 0 2045285.329 10117630.29 13154959.52 1789796.495 4782334.682 3045741.342 2096670.671 5509198.211 6172479.362 0 0 0 0 0 0 0 0 0 0 5693445.264 2928454.354 2860141.924 3152325.142 4068439.541 2004471.795 22047719.74 27541437.26 5554041.13 3540757.014 4995199.837 3659718.741 0 2738506.231 5925899.337 4778319.894 6179641.873 0 0 4497328.075 3099214.804 7347300.652 3302520.709 3703955.236 4142797.347 5673739.76 4253578.831 9040216.019 4739406.347 5273860.007 6164017.778 5521631.729 4151130.812 3279169.891 1912295.327 0 0 0 0 0 0 - - - - - 592.4123 26.7 4 592.4572_18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5430.63791 13164.93181 0 0 783606.69 0 0 0 0 0 0 0 1527171.907 1357121.56 911843.4926 394284.2038 0 711580.1742 1703214.293 1352454.723 36362.60758 40641.12032 634468.996 1813224.515 1021105.216 995332.9133 738995.8196 277319.6145 1216905.886 719840.6539 0 1082439.114 1041097.767 1910697.095 816667.3114 792519.8405 605919.8051 166402.4012 778938.5029 1664659.282 53458.14854 47966.07296 674499.9875 593133.8197 40877.12301 613134.567 28691.65453 36434.9482 0 0 629284.1108 1756219.964 373475.1583 432432.6364 2528597.522 821307.3596 2163511.612 903483.4256 1000295.91 1212897.373 537848.9222 0 510786.9999 1094178.853 1429089.267 838454.5194 0 633377.3264 49956.20675 0 1291493.983 949315.8603 614420.0791 881667.0989 1024103.174 0 642531.3113 1137892.626 1142197.39 384715.5156 1273322.168 0 513981.2159 162964.2033 250682.5092 919669.2348 199745.405 774260.353 29843.23922 34708.20739 406216.1109 643690.0536 26533.22852 948541.1028 1099204.575 392720.6321 37284.55226 38467.45185 863719.3432 1236966.615 285982.2489 321765.5929 1279091.159 376606.6234 0 0 1504315.337 0 1603988.515 991831.5039 79611.2436 1372384.001 0 944344.1448 505420.0656 62982.63568 41022.93158 434235.8947 988180.3902 0 1773923.183 1795355.821 440851.832 399784.5752 1039658.142 0 168581.042 593687.3201 1340882.198 998674.5212 1743548.574 280876.8126 241382.0738 77938.36224 42430.85984 83115.91504 70802.14486 98598.0761 271408.7239 C08592;C15911;C16841 Echinenone;Hydroxychlorobactene;Squalamine M+ACN+H;M+ACN+H;M+H-2H2O Multiple NA;NA;NA 592.4572 18 4;4;4 592.4685_36.9 5329290.545 2448702.361 3383304.264 2066690.117 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2402626.766 2837445.985 5507328.969 1804627.468 4854285.278 4811338.987 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2975980.633 2689605.632 2764718.248 5787654.649 4539338.493 4125178.62 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2528179.131 1979853.549 3636878.95 4222925.208 2728165.495 2354402.986 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3677630.606 2671470.064 2809236.143 6936830.093 - - - - - 592.4685 36.9 4 592.4921_26.6 11871013.33 12773881.13 13668744.96 13662132.23 712168.0121 789974.6804 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 598237.5369 0 652074.6136 911299.5765 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 640090.6392 614603.7929 13141303.74 10313523.59 10665194.05 8822746.5 8057287.628 14292667.36 714904.2497 657605.1075 0 0 0 0 0 0 0 991480.5294 0 557885.3503 0 0 0 0 0 0 0 0 568726.9957 0 0 0 0 0 0 0 0 0 0 0 0 0 562924.7915 0 0 0 0 0 0 601035.6815 12807002.34 15293029.17 8539217.985 8793635.039 10180291.7 7625899.005 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7889809.411 9745879.39 11446425.59 8112714.045 1473069.8 7586556.019 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7168004.903 12367128.08 5980589.206 17006235.89 - - - - - 592.4921 26.6 4 592.5825_30.5 0 0 0 0 0 0 0 0 0 0 67747.57747 165064.1137 0 0 0 0 0 0 0 0 1666871.428 0 1298848.108 0 0 0 0 294135.0053 0 0 535062.9536 0 0 292815.4877 0 0 258227.6913 0 0 0 0 0 0 0 0 0 0 0 2005864.422 0 0 4162171.956 0 0 0 0 0 0 0 0 283156.5108 0 0 468126.6409 0 392997.5257 0 0 0 0 478049.0284 258946.0679 0 0 0 0 0 0 614107.8397 0 0 59088.4461 0 0 769649.0596 0 0 0 571450.9261 0 174750.1345 0 0 0 0 309180.4151 0 3133221.886 0 1978422.745 0 0 654647.8157 1141788.872 122347.2015 0 436297.9689 0 0 731795.1688 698945.8846 0 155869.7996 0 0 161734.0981 0 0 505300.0547 0 0 0 0 329202.5267 0 0 333428.6243 0 228160.8647 0 186383.0672 1174926.789 159246.6593 0 247748.7095 0 0 233629.7016 0 473976.0989 0 0 0 0 1046783.512 3190936.845 0 0 0 0 0 1434140.693 0 1002099.285 0 0 0 0 679079.9316 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368793.926 410592.9201 0 0 0 0 0 0 0 0 0 0 2486994.375 0 - - - - - 592.5825 30.5 4 592.7473_24.9 0 0 0 0 0 0 0 0 462903.602 0 0 0 0 0 0 158484.9237 0 0 663034.9128 184040.6828 27630.55547 0 0 103516.016 0 0 0 297138.7513 0 6126939.709 269936.6475 0 0 0 92084.65341 7468510.392 598197.7837 564811.0562 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1117217.305 0 797657.5598 0 1275875.774 1241689.136 1561815.656 473029.2287 779154.3887 318560.845 349927.7787 0 0 453645.5325 336280.6525 924007.8437 0 0 0 0 0 873309.8429 137122.0803 0 125966.7388 1336668.438 0 1014254.576 0 0 896084.0666 1146503.366 244554.2329 1339008.408 0 1924367.29 179371.089 0 0 0 0 0 0 0 0 0 0 674800.1985 0 540815.5008 0 779623.627 1166866.737 837569.2013 631122.9274 292264.0834 1037400.552 620352.7343 0 703525.2871 0 0 1265837.836 248972.4422 1294669.803 0 0 0 242333.6877 212224.2313 898933.449 1394700.3 716399.1126 540830.666 82934.25172 422492.8622 0 1502006.492 565341.9906 344668.5761 965097.1271 1268297.489 245589.8765 418674.116 1541085.091 0 0 0 0 0 0 0 0 0 0 181602.4978 138011.0553 220554.9588 115722.7533 200669.8285 114810.5563 6725315.317 7062145.151 297445.8314 170367.9099 253494.5049 132007.6455 0 126101.3353 241933.3003 241686.1712 0 0 0 155205.8148 324286.3589 294457.1725 166897.5729 170661.5387 159875.2682 219075.7254 183882.571 0 237298.5121 132606.6446 183816.5953 195307.165 131543.2068 91877.03492 139055.2036 0 0 0 0 0 0 C17098 Lanosol;23-Dibromo-45-dihydroxybenzyl alcohol 2M+H Unique NA 592.7473 24.9 4 592.7543_27 0 337256.8445 263821.4999 0 0 0 542338.2693 2571054.413 2569283.47 1267708.446 1742287.726 2449334.903 3438143.239 1644354.214 3373777.624 1061885.653 1845197.322 3221999.49 2808543.142 1122714.502 2130923.951 1809984.003 40049.04505 2623813.717 0 0 1503792.556 4207446.448 1501959.422 0 2179954.416 1879519.102 0 956976.257 2828539.247 0 3006393.47 698067.4641 2016532.428 1996470.718 1908664.951 1434130.419 1153071.57 1609850.031 0 0 163250.3451 393384.542 270834.1677 0 238320.0923 253467.2986 0 207428.2098 2244784.267 926364.8165 0 1375947.058 2076847.697 1720695.544 2413864.385 2797663.415 2648505.367 1536173.505 1489071.626 2317367.937 3080221.548 995706.9768 960571.2755 1420684.579 4973616.392 2359817.312 0 0 2387097.107 1009658.544 3069788.725 1089437.373 2095927.227 1312917.312 3091255.687 817217.6705 3345161.139 2036906.716 2904560.872 2898571.141 2138193.411 730826.8185 1854523.893 1398100.289 1579849.984 1683738.416 0 0 202955.9261 221762.0671 0 0 299601.8892 329479.4071 308382.2555 0 1890115.013 1386729.574 1937207.401 1372189.135 2237148.791 3220641.392 4833159.296 1548029.702 2668324.005 1475072.628 3386985.122 1390824.5 2527891.787 2014971.575 2249918.428 2448157.354 3015378.232 2521718.428 147863.5033 0 2060221.44 2986624.841 1497776.246 1668545.353 1602421.651 752351.556 2322899.212 1536712.865 1393440.843 1778108.996 3283998.789 2309417.698 1340924.908 2723678.262 1646549.167 1632180.621 1702173.416 1929251.384 0 0 261046.6967 245275.7345 242469.1233 172028.1542 110070.2475 77109.24087 0 0 1791123.344 1385730.648 1170283.628 933490.7355 2037866.288 1362638.149 1244146.02 0 2039940.079 1929976.894 2414389.661 2409838.633 0 946558.5429 2459445.533 2221312.091 3261632.272 0 0 1949662.616 2757573.899 4096091.166 2048983.279 2454092.542 1395282.514 2169662.637 2104638.927 4295747.522 1840007.853 3609566.467 2963688.368 2596938.148 2766769.666 927487.0343 1241857.847 0 0 0 129398.3905 0 0 - - - - - 592.7543 27 4 592.7649_58.2 0 492866.9707 257092.6518 370125.8727 852319.2119 616416.6007 149581.491 325211.9544 1457260.112 612045.9393 3590210.411 340805.2248 2141424.542 276203.6717 0 1634239.745 294380.4526 591036.4959 0 0 159372.0956 493025.7472 296603.9694 365824.0431 725115.7844 574645.6808 261338.2525 0 352327.3977 0 0 478469.1557 214197.6937 360158.1795 773000.9983 0 1490730.815 398800.4275 0 447468.6442 506853.0872 601424.1819 140808.2836 645534.5232 366990.63 948411.9323 215751.2039 185483.0677 457919.9917 555664.9823 758202.7121 936917.7928 101737.6044 125907.5216 0 255078.0719 0 0 0 1665657.613 0 0 0 0 175573.9004 0 0 257328.0992 0 834987.7399 533997.1264 0 44877.03827 0 0 342152.8782 729592.382 0 0 63775.72853 266728.3843 1027304.311 0 1077654.003 0 0 158798.2585 1362333.923 1483176.454 0 465012.3215 0 0 487260.8814 1581622.283 1665320.606 573187.4267 432187.7052 834263.7821 874116.5526 132317.3659 108953.8331 0 0 0 462951.9578 0 0 0 0 650625.2909 0 0 0 0 240474.9408 978141.2896 0 0 0 246133.0602 288859.2991 0 0 0 0 0 364090.5011 957946.2928 0 0 0 0 0 0 298515.2757 0 300896.3346 1072826.715 0 102447.2252 309416.314 686262.8853 815088.9691 367705.8232 389267.4942 629483.9671 527825.2063 236814.7725 283070.04 0 0 542528.7795 209399.4267 0 1629891.447 0 0 0 0 0 0 0 0 0 0 1798827.301 273776.2616 211576.627 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350383.9368 277962.1422 0 382076.7562 538086.3833 505600.4964 411947.6784 0 C08973 Rotundioside B M+2H Unique NA 592.7649 58.2 4 592.8133_14.5 0 0 0 0 0 0 0 0 0 0 0 0 0 560994.1776 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 807972.7123 19213.81076 33297.73323 0 29453.24442 0 17469.96182 30380.50144 35421.5046 36599.38062 0 0 0 0 0 0 981888.7786 0 433315.2232 52501.46351 111570.1788 0 0 120128.9339 0 259618.2276 177094.638 100071.1539 79986.05547 0 92325.62724 80321.46478 0 146036.3939 199515.46 108303.8588 99877.90149 957049.5188 525896.286 96374.56899 1720262.012 766384.5053 125068.0004 96837.46419 65111.68985 89200.70525 0 200834.079 128849.5759 212350.5573 1474553.447 116888.1617 151137.6001 117538.7444 164684.7466 105729.0991 0 76119.99527 0 0 0 0 0 0 44918.15857 0 761210.0194 100351.6624 79164.95626 0 252329.6881 0 0 61227.30926 148196.0947 0 57662.45806 44656.93352 60233.68656 182452.5674 0 0 78990.80622 0 971739.9955 0 0 601617.3803 0 0 310946.6545 0 341366.215 0 0 35665.56727 354508.7375 1947489.285 0 0 0 113356.2194 0 67348.68295 65481.40759 65655.94462 0 0 0 0 0 0 521469.4436 204865.7214 142030.9635 70304.73059 151023.0072 65951.54031 144659.8785 71227.9278 1507015.202 0 0 128724.0414 196418.6645 344030.9652 0 0 0 183997.7052 50850.42378 38234.43296 511698.4709 62903.22959 0 0 0 0 58635.16357 1604315.47 0 830761.6977 59617.1456 0 237955.1157 0 52610.01777 618551.3337 676613.2662 254347.3435 64035.70557 0 0 0 50795.47014 - - - - - 592.8133 14.5 4 592.9122_31.7 0 0 0 0 0 0 1343213.355 0 235015.6636 0 1776605.533 0 3597901.942 1380871.607 3114231.309 0 0 553394.9322 3049685.345 1220188.627 1420320.231 960076.2831 0 0 0 0 482127.4284 1691633.442 0 23641838.12 3006266.542 1806173.145 0 933435.0786 5719595.354 18984390.1 1428298.371 0 0 1299576.629 1659952.675 0 530794.9437 0 0 0 0 0 0 0 0 0 0 0 4703259.011 0 0 9014952.81 0 2194295.266 0 2568751.707 7316211.436 3505321.012 4337819.322 0 2278653.195 6753405.22 4864953.748 0 7011239.08 0 0 0 0 0 1787996.832 3316716.375 0 1007362.264 6424100.611 0 4269213.8 0 2278505.976 0 9558740.368 974314.0287 0 884691.0503 0 0 0 0 0 0 0 0 0 0 0 0 3660657.006 4879896.934 0 3167965.965 3377675.527 11706182.49 15773566.36 1701100.196 0 0 0 1250486.344 0 669902.7523 9145789.484 0 2424245.693 0 0 0 4586175.157 0 1987522.907 0 1317675.251 0 0 0 2656571.791 0 0 0 0 2358767.856 0 0 3017394.86 0 0 0 0 0 0 0 0 0 0 0 0 655993.6671 0 1321853.115 0 0 14107485.78 23916714.78 4749176.868 957387.7396 0 917293.5817 0 2002038.454 1668251.66 1732400.151 1609548.458 0 0 0 0 0 1211206.794 2472518.846 1051986.893 3166293.39 0 2347544.901 3951219.537 1615405.838 1098218.46 2089335.616 1986057.776 0 0 0 0 0 0 0 0 - - - - - 592.9122 31.7 4 592.923_79.1 0 0 3574866.808 0 2491633.632 2714540.164 689762.8849 578002.8757 1210089.321 1757044.153 1851628.842 3285852.578 4579334.178 1779446.312 1473365.878 3492733.951 2360297.518 469506.9071 1779538.385 1690719.243 1071528.976 1739393.712 2228959.115 2065518.504 2591086.023 2650320.234 1866703.506 3036248.467 3076639.095 3332982.141 3031890.478 900871.5116 2894371.178 1852999.266 1888587.56 0 2065078.737 2291140.195 1333704.464 1748237.373 2816856.762 1886715.054 2117353.749 4318586.342 2667355.408 3376661.989 209874.8938 145140.419 749909.9493 239031.7106 632213.4152 687291.615 2228146.156 2176091.563 2421010.068 2873649.747 3548116.324 861365.1884 1081906.158 4731894.303 1932040.29 2016270.164 2467500.878 1587707.771 1107854.261 1836281.598 2575986.627 2810870.213 1438006.683 3115894.019 2708267.319 1386140.319 1960218.681 2215935.122 1541129.733 1822139.147 1106529.31 1071355.674 1875439.269 1431906.675 2047668.654 1339696.795 2642817.683 5270841.725 1301122.636 3592593.081 2693648.327 2633981.004 1191595.657 1522394.027 949690.1983 1032486.775 3071843.763 2649579.248 563472.0611 697826.4896 2655059.936 992482.9934 447292.3546 408003.1967 1195468.553 1391066.976 1940014.745 1536942.616 3891480.854 1691640.591 3917952.164 2914616.214 3332660.454 546373.5857 2993022.158 1330303.349 2663866.846 2371160.073 844601.7605 1033519.968 890890.8055 2119222.118 2225401.175 1723557.694 1405750.755 1394086.627 3609129.746 2580251.73 5405162.164 1225766.923 3004117.848 1543434.788 3259703.438 3004269.458 1361562.695 3081443.722 3357411.174 1837761.078 2192105.485 2520735.061 956163.1462 1265677.797 2573272.997 2071111.41 1975378.513 2201826.505 363209.4824 463635.6101 2086964.58 0 729539.7265 677030.9937 1249614.196 1496328.169 2182665.396 1109451.662 709949.4194 795573.1417 1971796.607 2063345.089 3020585.604 3073728.716 1630826.949 2080742.108 2117114.809 3064172.872 2904545.029 1229988.591 1141631.112 2610909.653 1816354.89 1483364.357 1469439.747 2256960.639 1754928.902 3857691.061 910298.3274 2432415.582 2794305.834 5892685.704 1950817.725 2618294.554 6452694.336 2251111.007 2369663.194 2867767.867 2058905.082 1673264.626 1389015.41 2149603.515 2026165.085 712529.682 645307.1699 2353526.514 1573934.554 C07460 Chloraminophenamide;4-Amino-6-chloro-13-benzenedisulfonamide 2M+Na Unique NA 592.923 79.1 4 592.9956_95.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 465132.3571 318443.7028 0 251594.0757 0 0 0 294042.9309 198216.3592 0 0 0 0 0 0 0 0 0 191689.309 0 222709.2467 185198.4471 0 168941.6837 0 0 70432.24432 0 0 106314.5712 0 0 0 0 156706.7544 44330.6232 134246.9904 312906.8956 96533.86544 0 0 0 0 0 0 0 0 0 189240.8179 189802.9742 0 0 0 185069.1763 0 0 0 0 0 180622.3318 231504.4545 0 0 0 184007.1302 0 187752.6794 0 190638.0273 200820.3161 185638.9101 172795.9602 0 244969.4113 175248.6267 0 0 0 238975.676 0 0 0 0 191750.0404 189141.8722 231172.8053 191660.4293 209683.915 0 0 0 0 0 0 0 0 214810.7246 192509.9299 243281.2719 60751.69468 132366.44 116946.6976 223687.2821 278915.8451 0 0 0 250364.1168 350097.6253 216640.0021 0 0 0 162196.9615 166564.1103 153965.9859 164227.2585 231318.6784 334046.9909 0 0 226298.2162 0 0 0 0 0 0 0 179373.3052 0 110480.8279 208000.0291 212997.2967 0 0 0 0 0 - - - - - 592.9956 95.5 4 593.0217_23.5 0 0 0 0 0 0 0 0 0 0 0 0 360279.9545 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2223711.162 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354863.4641 277032.4973 0 0 421779.2455 0 139177.7489 0 0 0 0 0 0 0 0 163412.4703 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111760.6816 0 0 0 0 0 0 0 392583.3978 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397018.8172 0 0 0 0 0 0 0 0 30998.72439 0 0 0 0 0 0 0 0 0 0 0 0 60431.48276 148505.5366 0 0 68809.17713 316411.9746 0 0 0 48530.98534 0 0 0 0 0 426653.1351 0 0 0 0 0 342475.2763 0 0 192473.8352 0 0 0 0 0 0 149698.5773 0 0 0 0 0 0 0 0 1583614.493 C05155 5-Amino-4-chloro-2-(5-hydroxymuconoyl)-3(2H)-pyridazinone;5-Amino-4-chloro-2-(2-hydroxymuconoyl)-3(2H)-pyridazinone 2M+Na Unique NA 593.0217 23.5 4 593.0765_25.9 0 0 0 0 0 0 665664.1794 1288176.041 1334417.687 815543.3888 1092643.776 1060292.119 742652.7085 1335493.854 1009394.026 1155661.713 606835.7332 950553.291 1416293.851 1259387.377 914759.0245 1085057.705 0 1764596.625 0 0 460003.6154 2251622.672 626893.4272 13057831.3 2364150.12 802043.5025 858322.3265 1013371.074 1109343.421 6816911.752 994735.4946 1152316.577 1444358.335 830221.7061 1282942.666 1424294.184 1579428.638 1096009.323 0 0 0 0 0 0 0 0 0 0 2660454.721 505897.0444 0 993725.7821 2233309.493 0 1138296.146 1410266.56 3863209.232 0 1982937.416 2919182.609 2184910.802 926102.8595 1119111.428 1096797.762 7893705.207 2095036.132 0 0 1697533.014 2441784.378 5481452.712 953152.9247 1549188.848 0 2465664.758 2771878.438 3723128.814 0 4071121.957 2294864.35 1665555.905 764400.0683 2006788.467 0 872339.6175 2909941.192 0 0 0 0 0 0 0 0 0 0 1181610.222 3352196.097 1610617.432 0 1195965.235 4342584.727 6443464.062 0 856499.8836 1278561.144 1921353.114 2527275.04 3387189.511 2247750.802 1003113.516 4009319.66 2840524.228 1188000.888 0 0 0 859453.0833 921888.4381 0 0 1618508.496 1574232.411 0 1008994.229 2921573.655 1949618.914 3967375.008 3562563.41 4360021.373 1167971.788 1113841.882 1870353.948 760047.5823 0 0 0 0 0 0 0 0 0 0 874813.997 561071.0521 951969.6674 586268.1971 924799.6898 361402.5751 10699375.37 9550641.079 1763467.777 539945.027 1337868.734 1129097.671 0 0 0 1036025.038 1484371.538 0 0 1748529.171 1260610.993 2081444.901 1606053.878 1529727.41 1804379.957 1318893.453 1346036.254 2867662.756 778270.3409 1756457.474 1632984.638 2101951.236 1060970.957 440052.3272 503422.5022 0 0 0 0 0 0 C12557 Cefepime hydrochloride;Cefepime dihydrochloride M+Na Unique NA 593.0765 25.9 4 593.1583_27.4 0 0 0 0 0 0 1176073.252 1859761.614 0 0 965379.6205 0 0 0 441199.4947 0 1276815.296 0 0 0 957772.9536 0 115460.8967 959747.0475 301119.6306 372726.3812 0 0 198749.5483 0 540852.3408 3232858.267 0 565863.3179 0 0 0 0 3233064.341 0 283545.3934 3839066.148 1292566.584 2204606.096 952702.6103 0 0 0 794875.9241 141024.308 0 0 256787.2285 84087.37815 1656012.011 1435544.923 244574.7442 289557.7691 463680.8026 2917252.9 759881.7468 677580.8447 1210873.7 1365809.311 0 981371.5554 787090.9283 1711148.127 639791.2912 754962.9402 2119024.01 1825519.213 905598.9216 649814.0957 790288.8321 539932.1796 209181.6253 367287.0532 594751.0056 3573925.261 2332700.807 5988225.187 449725.1273 1843710.371 370491.8427 5669724.626 1874940.308 643176.5608 1157521.184 944751.1358 586671.4423 775533.3185 310621.3871 673085.514 0 1988337.961 2418924.976 889217.8144 100313.9243 0 150521.8329 153688.6668 456827.7175 0 651409.2085 713257.7393 691105.9357 0 4443370.081 2563074.85 910739.458 1104750.449 796233.0383 654948.9182 2883980.872 1021808.336 1097272.053 3396911.762 3718231.489 1260177.374 808090.8606 1674708.213 743106.2581 807778.3907 882299.4774 1220035.433 779857.0803 1053011.699 795573.7939 4432192.011 500534.7236 1600181.906 2468533.131 732757.2776 1615007.82 566468.1085 646345.9284 445839.4415 987221.1255 1096481.556 751089.3419 263465.1574 0 1780116.837 1617070.196 565136.4102 0 0 465973.993 476550.9524 0 602322.3981 758044.598 2332639.268 645553.7412 8402985.261 0 0 831798.6871 1381619.344 881772.0237 0 0 0 0 1395387.567 596339.2358 816206.9226 1149230.03 2404974.655 575782.7336 0 0 2655354.136 953050.5238 2432929.762 690507.9701 0 864986.4691 2438411.339 790466.6385 593702.8842 2056106.318 3308229.415 590114.082 488657.5695 483080.5514 0 0 1142371.865 685397.2029 C10134;C11933;C15579;C15677;C19793;C19948;C20766 Buchananine;dTDP-D-mycaminose;dTDP-alpha-D-mycaminose;Flavanone 7-O-alpha-L-rhamnosyl-(1-2)-beta-D-glucoside;Leinamycin;2-O-2-O-(alpha-D-Mannopyranosyl)-alpha-D-glucopyranosyl-3-phospho-D-glycerate;dTDP-3-dimethylamino-36-dideoxy-alpha-D-galactopyranose;dTDP-D-ravidosamine;dTDP-N-hydroxy-beta-L-evernosamine 2M+Na;M+NH4;M+2Na-H;M+2ACN+H;M+2ACN+H;M+NH4;M+NH4 Multiple NA;NA;NA;NA;NA;NA;NA 593.1583 27.4 4;4;4;4;4;4;4 593.2155_93.9 0 0 0 0 637704.4365 526964.1563 0 0 0 108156.5223 23529.91821 107752.4182 245219.6362 0 0 58671.08329 109421.5438 0 0 0 0 18783.37467 0 103137.5186 561186.398 480407.4384 0 59079.57981 0 0 0 23358.61321 136510.9866 0 0 75258.59996 0 0 0 183916.2198 0 0 0 0 412332.4363 295163.9556 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205802.4062 0 0 0 0 0 0 0 0 633525.6634 0 0 439126.4129 0 0 0 0 0 0 943763.4024 0 183889.7339 0 0 0 382619.3653 0 0 0 0 0 745059.3504 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1264484.306 172131.6947 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 87397.7499 0 0 0 0 0 0 0 0 0 0 644926.6227 160238.0616 0 0 0 0 0 0 0 0 0 0 0 0 73242.45903 0 0 0 0 96478.57024 0 93638.73331 0 0 0 0 69137.40478 0 0 0 0 0 0 85522.39751 0 0 0 0 0 111449.3565 0 0 850639.0112 0 0 359796.0945 225094.7179 0 0 0 0 C09095;C10035;C10054;C11603;C12430;C12433;C14720 Gnidicin;Dasytrichone;Calophyllin B;6-(33-Dimethylallyl)-15-dihydroxyxanthone;Monochloro-monoglutathionyl melphalan;13-Dihydrodaunorubicin;(13S)-13-Dihydrodaunorubicin;Daunorubicinol;13-Dihydrodaunorubicin;4-Ethyl-7-hydroxy-3-(p-methoxyphenyl)coumarin M+H-2H2O;2M+H;2M+H;M+NH4;M+ACN+Na;M+ACN+Na;2M+H Multiple NA;NA;InChIKey=APIPFXZYOMIJQG-UHFFFAOYSA-N;NA;NA;NA;NA 593.2155 93.9 4;4;4;4;4;4;4 593.2184_24.9 0 0 0 0 63417.40121 66262.45256 0 0 153118.4701 0 100274.2318 212189.0409 113510.5564 1003947.211 0 922580.7517 0 2471577.648 130286.5489 747907.9552 0 90777.3314 0 2383879.856 0 58540.90203 0 1051950.804 0 0 221222.995 92997.10973 56357.76541 715513.1391 581616.654 0 1664752.052 0 121186.9943 167174.1112 1458339.263 0 0 0 60440.36091 82406.47404 0 0 0 0 0 0 0 0 1932409.128 0 0 0 2105403.187 0 0 0 125948.6546 0 0 596243.1591 0 0 0 0 552951.6322 0 0 0 0 0 430673.9168 208653.5154 675324.1413 0 1453194.612 0 119149.8107 266548.296 0 0 784570.8436 16590.246 0 0 377492.0993 561089.6993 0 0 0 0 0 0 0 0 0 0 347822.5245 369816.8019 0 314968.4636 306069.8755 558252.4839 701353.1909 240442.1565 241894.6824 567088.7926 1173584.569 0 411946.6419 0 1868474.737 0 493967.5605 0 0 0 392757.6814 151360.9342 0 317753.5698 0 207865.7714 406972.2022 174635.9474 373855.0742 0 826023.1639 869544.0193 0 0 0 356922.9988 0 406511.2032 0 243487.9134 0 0 0 0 0 0 0 0 889457.0521 0 0 649435.0708 0 0 3194681.476 0 0 0 0 0 0 0 666970.4739 741748.9576 106403.3507 0 0 0 1265711.239 2423855.748 143313.4818 0 0 44498.91704 843944.9619 1194988.181 631042.8013 0 431227.1937 0 937716.256 1035951.089 0 0 0 0 0 0 0 C09095;C10035;C10054;C11603;C14720 Gnidicin;Dasytrichone;Calophyllin B;6-(33-Dimethylallyl)-15-dihydroxyxanthone;Monochloro-monoglutathionyl melphalan;4-Ethyl-7-hydroxy-3-(p-methoxyphenyl)coumarin M+H-2H2O;2M+H;2M+H;M+NH4;2M+H Multiple NA;NA;InChIKey=APIPFXZYOMIJQG-UHFFFAOYSA-N;NA;NA 593.2184 24.9 4;4;4;4;4 593.3309_42.9 7398108.522 2762417.681 12682524.95 10457790.76 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3369265.291 0 0 6080484.164 0 0 0 0 7991657.355 0 0 0 11918072.52 0 0 0 479139.6407 0 6699584.041 0 3638733.736 0 0 8985845.289 6468891.353 3137401.144 2747721.827 10886338.25 5320408.353 167447.2334 49382.97089 184777.4508 58089.81102 863123.4627 0 0 16779129.28 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17658556.49 0 0 0 0 0 2443540.325 0 0 0 0 0 0 0 0 1070431.353 0 0 0 6339183.579 6052994.433 2283914.181 2032041.381 5415869.132 3597357.382 906757.5808 828496.3337 0 2235308.478 21891429.27 0 5717791.313 0 0 0 0 0 0 1096854.198 0 0 0 0 1981904.226 0 826444.4585 900234.4482 13182167.25 0 4253660.917 0 0 26166919.6 14585696.11 0 0 0 0 0 11696155.48 0 0 0 0 0 0 0 3282456.88 3465757.887 1677917.795 846420.208 5498004.239 2969156.131 0 0 0 0 22914751.24 0 6566955.655 1786284.633 0 0 20412878.14 0 0 0 0 17994568.32 0 10601294.05 0 0 0 0 0 0 0 0 2538539.854 0 0 0 0 0 0 0 1567999.568 0 8396986.413 0 0 4259963.821 3425414.495 782443.7171 7139170.106 C05148;C05790 Debromoaplysiatoxin;I-Urobilinogen;Mesobilirubinogen;Urobilinogen M+H;M+H Multiple NA;InChIKey=OBHRVMZSZIDDEK-UHFFFAOYSA-N 593.3309 42.9 3;3 593.415_78.8 0 0 0 114129.871 551870.5102 165248.046 197262.945 204383.1725 319865.7096 0 0 1349872.903 2641623.956 488866.5793 191487.9034 258783.5125 804363.2718 40470.3377 496937.4178 366680.0102 250871.2246 316563.5871 1264025.203 470795.9616 417945.094 501061.3982 418264.1356 376508.4881 632601.0705 592838.1165 715765.8823 304474.6535 696710.6982 587557.9914 394316.8875 1451340.892 768870.6527 776300.9133 437594.2887 666084.3648 448824.4986 575542.235 458380.2251 491528.401 310105.1423 559077.3585 0 0 0 0 0 0 292982.2323 349204.0853 414338.7705 297043.0014 594237.958 347496.5888 620352.8498 999269.6901 355380.4888 627177.2151 553939.4159 0 580351.5894 351448.3753 348485.7064 540124.8695 673100.3783 780641.121 600048.6924 372706.8322 310615.2256 392028.5857 463606.0413 465639.8608 385315.7011 250761.6636 222149.5425 654765.7126 374588.8881 389155.3824 419685.1583 820659.2441 401173.7474 3275490.298 381034.1567 514436.8519 401555.03 517165.4738 348665.4183 346168.5012 558732.4598 346572.2673 0 0 0 0 0 0 258751.5202 205385.7621 375160.3213 307218.5569 1871608.501 142820.6896 598503.6904 411742.7396 1004117.294 732990.0018 312717.308 415432.2757 407436.0626 190642.8274 547425.8782 338052.4018 368752.3997 450364.4222 676917.0756 275543.2255 175677.8285 217244.904 722910.6058 411206.9716 1710900.931 311500.898 610216.8175 356449.1294 720804.418 2125474.673 404838.9759 404087.9882 844748.5728 448532.3924 1238188.951 214304.2642 248469.6427 656946.1256 566107.0306 126016.8164 456314.9067 257183.3818 0 0 0 0 0 0 166366.9761 266587.873 317993.9436 232068.3553 92781.80813 131915.9758 328719.4933 280341.0374 864875.3625 1780064.606 368959.1472 1309568.149 759584.3886 799697.7134 0 425521.3697 229576.8897 209207.0811 564535.9883 196033.7456 158127.7531 231613.5708 676014.7299 915439.5249 190584.0392 435232.8613 834562.816 751471.7088 578059.6193 676176.1741 494272.6318 415785.4688 1349212.343 697244.8607 313113.7885 839834.8052 566269.9079 407677.7138 422147.3137 0 0 0 1377635.95 C07556 Rocuronium M+ACN+Na Unique InChIKey=YXRDKMPIGHSVRX-OOJCLDBCSA-N 593.415 78.8 4 593.4164_25.9 0 0 0 0 701839.8445 334015.3824 775521.2545 1829502.534 2357043.317 2492610.212 2331852.831 3403404.945 5881731.379 1983872.451 2358130.625 2388260.01 1890210.338 1867418.631 2967367.233 2815911.198 2645371.111 2639429.378 292930.5653 3891105.841 372836.3899 276214.618 2469944.273 4656951.399 1731658.956 49236395.55 4628644.341 2070850.734 309629.7595 2490014.169 4906393.296 32783254.2 2198593.871 1460396.332 914527.9884 2912624.994 2316722.07 1460309.734 1753226.497 2238739.091 1571368.897 340834.0647 0 0 0 0 0 0 0 0 6010847.27 721261.9066 0 3846062.571 9437076.998 5207267.553 3374195.934 5584067.777 6034977.157 3288719.258 1969956.768 9846530.038 7023729.118 8589649.098 11241060.18 4274516.151 20347815.77 7683331.315 0 0 5556936.735 9085696.453 7353621.715 0 14078508.34 0 6871502.486 1947561.289 11081740.03 6264064.005 9681768.77 7466608.306 4752659.594 0 4346965.454 5426024.542 3524274.72 5008609.088 0 0 0 0 0 0 0 0 0 0 4296601.47 8733697.808 0 0 7568030.894 15180215.39 16425098.65 6251299.555 0 3018188.605 4890461.182 4717589.518 8549623.975 25211346.66 2780046.514 12626417.38 6116723.748 7417952.589 0 0 5341527.919 5697684.821 2173423.526 648419.6976 6375812.106 3095870.48 5887284.347 0 3870887.883 3198988.94 9780794.024 11699362.5 825410.7521 3575463.846 4683604.043 4820088.762 3548522.951 7744590.71 0 0 0 0 0 0 0 0 457397.9709 427899.7112 3520959.086 1698488.341 1790903.936 1586172.99 3118036.971 1681859.927 34871550.39 45752688.18 4988335.565 1464086.475 3747360.221 2894800.385 0 1089525.436 2316493.023 2404663.066 3758875.907 480534.077 429046.3397 2829805.315 2355406.714 4870769.696 1832944.399 1719709.081 2541991.144 3775969.753 2192416.678 5921851.734 2545542.423 3815625.664 2298098.293 5023152.873 2535417.705 2852070.008 874356.9009 438680.4409 435310.0553 0 0 0 0 C07556 Rocuronium M+ACN+Na Unique InChIKey=YXRDKMPIGHSVRX-OOJCLDBCSA-N 593.4164 25.9 4 593.4284_26 0 0 0 0 0 0 781833.6159 895219.556 1470537.009 0 1011914.341 1895744.944 3060682.759 1675663.583 1444375.982 1594767.774 1050316.731 1422391.946 2250869.831 1954848.595 1187930.241 939611.9791 0 1542029.557 0 0 1260314.13 2667705.876 650614.5349 9864814.421 1529264.918 988109.7581 0 1019639.983 2478834.26 6891071.445 864092.1912 861136.062 663713.6393 1517571.391 1062716.373 837445.0711 1120334.114 1533170.72 0 0 0 0 0 0 0 0 0 0 4000179.716 1284951.655 0 1667357.3 1850356.026 1740369.462 1393029.863 1250792.893 0 865958.9866 690405.7048 4385714.169 1906265.156 806294.7171 1697127.658 0 5244156.432 1623947.496 0 0 1018037.04 2083573.473 1517219.001 1219331.519 1740278.937 647541.9025 1585074.931 669656.8157 3833768.603 1572257.138 2349644.823 1328342.294 926177.4134 0 1990108.055 0 1294834.331 1542667.014 0 0 0 0 0 0 0 0 0 0 1406122.153 1590319.728 0 333103.3797 2067071.737 4157571.931 5726654.791 2249655.998 479729.7374 464834.1574 1709546.019 1660458.681 2038129.417 0 790662.7204 3494555.409 1905927.17 824477.4326 0 0 1210543.765 1889657.742 1584767.875 881413.9424 1457151.828 1266759.929 1770803.305 0 718382.1992 0 3057215.392 4009963.372 1041015.932 4383667.665 0 1098414.501 3550216.063 1377188.269 0 0 0 0 0 0 0 0 0 0 1881144.028 1301573.313 1081589.776 975877.363 1634149.806 1007065.025 6557928.924 9022890.251 1645912.995 1139564.421 1373968.866 1105635.304 0 789651.0361 1114222.632 1373133.914 1825750.418 0 0 1517787.574 1289283.417 2155486.101 1220540.451 1188370.516 1271269.978 1841963.359 896618.5976 2810821.601 1427767.441 1449296.928 2209912.553 2124116.051 1108975.313 1323125.472 758638.5066 0 0 0 0 0 0 C20332 1515-Dihydroxy-beta-carotene M+Na Unique NA 593.4284 26 4 593.4725_28.7 645890.3548 3135626.572 3563505.414 4972722.871 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5053731.234 4027646.259 1962499.619 2559892.755 5987077.786 2231695.025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3682376.899 5717334.784 2874632.78 4118424.324 2580448.028 5873384.747 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4981223.262 3258062.778 2478223.445 3712415.554 3058484.626 3770791.436 0 0 0 0 605286.0201 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3565418.521 4942572.38 1246816.918 0 C15895 34-Dihydrospheroidene;Methoxyneurosporene M+Na Unique NA 593.4725 28.7 4 593.4782_25.4 8962766.573 12782423.1 9070217.437 13466704.91 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7575949.657 6916632.433 9065210.597 7469046.097 10309976.21 9737826.741 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6842426.918 8024081.493 9144817.092 8883294.634 8903545.978 9958190.364 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7739588.715 7736367.458 7874942.765 11156262.26 6775243.95 7283672.963 0 0 0 0 2333506.175 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7899044.334 8632869.5 8525359.79 13847615.66 C08318;C08368;C14762;C14767;C14825;C14826;C19617 (9Z12Z)-(8R)-Hydroxyoctadeca-912-dienoic acid;Laetisaric acid;8-Hydroxylinoleic acid;Vernolic acid;(9Z)-(12S13R)-1213-Epoxyoctadecenoic acid;cis-1213-Epoxy-cis-9-octadecenoic acid;13(S)-HODE;(13S)-Hydroxyoctadecadienoic acid;(9Z11E)-(13S)-13-Hydroxyoctadeca-911-dienoic acid;9(S)-HODE;(9S)-Hydroxyoctadecadienoic acid;(10E12Z)-(9S)-9-Hydroxyoctadeca-1012-dienoic acid;9(10)-EpOME;(9R10S)-(12Z)-910-Epoxyoctadecenoic acid;12(13)-EpOME;(12R13S)-(9Z)-1213-Epoxyoctadecenoic acid;18-Oxooleate 2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H Multiple NA;NA;InChIKey=HNICUWMFWZBIFP-IRQZEAMPSA-N;InChIKey=NPDSHTNEKLQQIJ-UINYOVNOSA-N;InChIKey=FBUKMFOXMZRGRB-YFHOEESVSA-N;InChIKey=CCPPLLJZDQAOHD-FLIBITNWSA-N;NA 593.4782 25.4 2;2;2;2;2;2;2 593.6156_23.7 0 0 0 0 0 0 0 0 188959.926 0 0 230870.1419 0 134733.3963 0 0 0 0 0 0 0 83553.04224 0 206864.7319 0 0 0 655323.197 567517.9349 0 129416.38 0 0 0 0 0 0 0 0 279095.5362 0 48055.30181 369864.0108 0 0 0 0 0 0 0 0 0 0 0 419506.6574 0 0 1691935.073 158495.2859 0 0 307009.6157 128334.7414 0 0 0 0 136219.8363 0 0 480780.5759 192560.0742 0 0 693528.6999 210639.6591 118647.3392 0 0 135493.6551 254056.108 279457.0378 0 1593863.139 214949.7545 0 170263.3196 0 209304.8516 166055.8203 0 128072.2827 0 0 0 0 0 0 0 0 0 0 159335.4153 829508.1142 521899.5807 118276.2599 0 0 469324.7865 212380.5279 0 0 377413.7462 166462.4104 0 363364.0779 0 445743.8093 0 0 0 0 193285.68 105245.217 76705.00661 0 55711.37745 243512.6622 353491.5692 0 111088.3861 69225.86955 242423.6085 551619.7651 0 0 2572133.919 0 0 561769.8094 0 0 0 0 0 0 0 0 0 0 81146.24558 1856820.892 62578.28761 0 359320.0252 0 271080.2908 402002.0644 0 447213.4597 150308.6008 149145.6296 0 0 349391.8148 478142.4247 0 0 0 348152.1641 238895.1676 2004642.313 730996.0196 332608.0734 0 66201.39039 0 574154.1157 859827.569 0 303293.6362 894962.7199 403303.8396 116124.4877 35360.28715 0 0 0 0 0 0 - - - - - 593.6156 23.7 4 593.7464_24.8 0 0 0 0 0 0 0 687533.0074 1117726.32 266830.1159 654236.6444 947978.7435 795935.9679 3088738.065 414568.3369 1207402.124 388984.3008 498262.7721 751883.1737 675751.6823 0 722296.8542 0 290483.5321 0 0 0 516793.5315 0 0 567875.5512 406478.4428 0 317129.9288 486151.1362 3861375.156 666419.1044 425221.6744 0 502915.7664 431429.7761 709072.0965 424272.4389 431080.9737 0 0 0 0 0 0 0 0 0 0 1415527.821 720003.0531 0 374576.8044 691874.1085 918250.0401 1450588.604 1367447.687 3127662.137 0 935734.0108 875588.537 299916.4483 519315.4435 694504.3775 644225.1382 980951.9398 986406.7497 0 0 574336.3365 943245.6904 507500.5433 851810.5549 689671.0393 856549.4003 789037.7856 716438.7594 597973.0751 755058.0535 6118153.615 1091332.38 932729.2399 700718.7639 908301.8678 994536.9274 0 257018.0524 0 0 0 0 0 0 0 0 0 0 1413296.73 1558664.151 0 0 0 1056451.364 595176.9646 237301.3046 0 0 0 1982892.925 962250.3466 0 2547958.094 2083976.743 2054691.125 523200.5688 0 0 1287792.841 0 782752.0107 0 1716266.312 1935393.298 555902.68 0 480082.9315 171697.8272 2326176.804 2363771.192 2032604.2 1836685.15 2302090.445 1519061.015 2046132.882 634951.0066 0 0 0 0 0 0 0 0 0 0 480607.9499 286039.1121 289607.6949 118478.2056 781863.6732 0 5002226.535 5709718.72 561906.8391 366822.686 2675592.723 445690.0433 0 0 936739.8709 354672.1971 1615597.509 0 0 591046.435 0 1067061.508 454580.78 553661.3057 429272.3136 659283.4997 1026621.481 2389886.581 1611827.982 1421795.94 1055968.051 1288479.868 443564.8974 433812.8573 0 0 0 0 0 0 0 - - - - - 593.7464 24.8 4 593.9169_26.3 0 0 330598.0026 312606.4162 0 0 2496542.582 3591073.445 3557509.891 3275788.772 3444918.842 4428712.63 6885315.536 4263571.442 5267149.914 4024102.472 4035423.744 4010875.78 6207197.979 4622836.446 3646564.136 3565478.498 994987.5977 7753886.943 0 0 3442789.858 10438077.02 1913301.115 3206366.488 12457358.99 3225732.055 276836.0341 4116266.423 7022297.244 1896754.485 3716639.338 2723980.798 2379615.721 4583147.484 4116741.027 3252791.487 3329096.069 3414367.488 0 0 0 0 0 707637.6709 661963.505 2162798.249 1349902.095 1603167.211 7325949.211 3188149.393 1802319.559 3800003.164 5414318.258 4946453.18 3907381.766 3097649.942 4596062.203 2248503.331 3802522.563 9649047.383 4359931.953 3153352.271 4934794.2 2560519.12 13623485.26 5150511.602 2475590.525 1191566.102 3224824.873 6132618.069 5448002.22 2359727.003 3974889.031 3096896.808 5108472.329 4111525.037 7515007.229 5157478.188 4435508.065 5441058.987 4003388.241 2948894.124 3979586.096 3790883.043 2629542.383 4781657.751 3158528.85 1947741.348 1291004.298 459145.9057 518916.7144 0 0 0 1722233.488 0 4988021.144 4693929.814 2051178.822 2574444.054 6067811.968 9749470.726 10873148.9 3969131.981 3459761.716 1696273.08 5631684.45 4675662.752 6847178.196 4829223.902 4019534.048 6173057.689 5442187.178 5492048.379 0 1939905.206 2824501.713 4895238.503 4950823.387 4107406.043 3661543.324 4884911.862 5950759.463 4631916.309 3511843.131 4985837.219 8724410.055 7164239.149 3763706.766 2952512.834 3144283.597 3410817.014 5646698.21 5670875.034 0 1117698.224 0 1861736.177 0 850519.5523 1923965.885 1026617.251 1344283.444 829825.5811 7568694.168 3951893.566 2220774.459 2816407.675 5403450.893 1918722.121 0 3790262.586 5619176.205 2114283.55 4630014.519 3715130.623 1350078.474 2353669.659 6403543.881 4506383.668 6476913.911 2028969.211 1101072.165 6895754.409 4194695.726 8270467.254 4713386.914 3868920.983 4610888.993 8955950.72 4041249.025 12226160.35 5201285.663 6123592.878 5222778.456 8257918.092 4403085.159 3361847.132 2385561.581 1373520.433 1510534.083 1859650.671 401589.1759 334525.0118 0 - - - - - 593.9169 26.3 4 594.4299_25.6 0 0 0 0 0 0 4469067.401 8565501.661 13246791.87 6131449.495 9118584.831 10574289.61 20929287.89 13677711.21 11589406.67 9462736.71 8434064.889 12370057.23 17571408.92 11348115.22 9408238.376 10966451.81 0 16591852.57 0 0 7708702.707 20890261.35 5368391.664 0 18138883.85 8355099.848 0 8540622.22 12721686.95 0 11352683.73 6523244.269 7932667.524 12197355.6 10207340.92 4163080.338 8739741.371 8850405.869 0 0 0 0 0 0 0 0 0 0 16570159.72 7792103.119 0 7216956.746 10351879.41 8189186.121 10225001.83 8275327.448 12878679.76 6036189.043 10241872.62 17703785.4 9742856.845 9240316.727 13657267.56 4150433.756 27088693.97 13246884.98 0 0 8458950.746 17678968.06 13373958.34 6436416.355 9790424.174 11962910.97 9720735.082 7215176.902 16513035.56 11393907.48 13122046.15 9273784.297 9268549.604 7322861.801 8824538.222 7769314.61 7345803.991 11158868.47 0 0 0 0 0 0 0 0 0 0 10199318.32 14181511.84 6341235.896 5277044.569 14048776.12 21560170.94 24798097.54 7551035.302 7852128.265 5778621.596 9334711.291 9473031.647 12793352.65 8796216.134 7424814.304 20828079.86 11162762.27 11213885.2 0 0 10295517.25 11002172.95 10732218.51 9819677.364 7947755.358 8200699.255 11072517.26 7813502.225 8187328.782 9058501.173 15057482.77 17455352.76 7851306.346 7751008.165 7414589.582 9621952.893 11728836.14 11805953.87 0 0 0 0 0 0 0 0 0 0 9752207.446 9650171.864 7690010.248 8134806.46 10931497.72 9009758.852 2946008.694 0 9696450.038 7893895.162 9047800.869 8096897.265 0 15547921.21 28132407.82 9767904.805 11456541.35 0 0 10099668 8663159.891 16695269 9843548.93 10626029.36 10183712.31 12836599.98 9420065.764 18734792.48 10404477.74 14595828.96 11091345.19 14778353.89 9283894.905 7514723.569 5038217.099 0 0 0 0 0 0 - - - - - 594.4299 25.6 4 594.4488_96.5 0 0 0 0 223134.6781 710947.9479 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 835375.324 554460.9171 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 390782.361 156165.3949 204549.7018 736586.9718 829206.0194 0 0 0 0 0 0 0 256939.8125 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 419596.168 84983.31007 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 762083.1017 775980.4468 0 0 0 0 0 0 175291.7766 299604.5651 0 0 0 0 0 0 0 0 0 0 0 208994.7084 0 0 0 0 0 0 201647.4202 0 0 0 0 0 0 619990.3711 0 0 625547.8528 0 0 0 0 0 0 0 0 0 699562.4181 853447.1977 0 0 0 0 0 0 223101.2437 232516.2176 0 0 0 0 356574.8118 0 0 0 0 0 400822.8422 0 0 0 0 0 0 173537.6387 228721.2774 0 410155.0555 0 0 341627.4452 0 399857.7524 0 0 0 398483.6364 0 0 0 0 0 365405.3736 362101.3894 0 0 0 0 C05313;C05805 3-Hexaprenyl-4-hydroxy-5-methoxybenzoate;2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-14-benzoquinone M+NH4;M+NH4 Multiple InChIKey=YSZSVGFMAJXGMQ-FRICUITQSA-N;InChIKey=IALHZQNPELKEGE-HGJBZHBGSA-N 594.4488 96.5 4;4 594.5844_23.2 0 0 0 0 0 0 0 181368.4902 0 0 1035782.795 0 0 0 414171.3811 0 0 0 0 493719.226 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 846117.2382 0 0 0 0 0 0 0 1180083.032 0 0 0 0 0 285577.8054 0 0 516367.2328 0 0 0 0 130753.2814 0 0 0 1307648.763 0 0 0 96524.2168 244755.0676 0 0 271195.5121 2231927.516 0 0 0 0 0 0 1075040.016 0 383993.2945 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232365.2038 366049.1244 177518.2731 148026.7766 118552.2811 3392829.653 0 0 0 0 0 214006.0147 136222.4473 209239.6312 387204.8228 0 0 0 0 675887.6267 468221.7939 633427.8719 0 0 174471.3996 153414.8204 0 0 0 332403.442 279234.6413 0 0 210504.123 361531.0202 141819.3151 0 0 0 0 0 0 0 0 0 0 0 104044.8324 0 0 0 175128.2946 0 0 0 0 0 0 0 0 2216732.744 881027.3501 547460.7975 0 0 110010.8291 0 193792.085 816383.7771 1095430.305 0 0 0 153133.5503 0 213311.6504 0 273241.5404 90970.04172 0 0 0 0 0 0 0 0 - - - - - 594.5844 23.2 4 594.6709_38.5 0 0 1339548.273 1587393.638 0 0 0 0 0 0 0 265501.584 772123.5417 704124.9937 301802.7857 0 0 0 0 1191998.014 0 938454.9018 0 1823701.92 0 0 0 392602.5778 0 723584.8971 0 0 0 970693.4257 0 900318.5439 0 0 606821.9807 1845964.9 0 0 422168.6585 0 0 0 1015745.996 1264958.405 2503815.47 3130788.655 1776250.357 1817339.442 0 0 0 0 1806905.379 1423066.051 1757872.506 0 0 0 1413840.809 2702291.288 0 0 1664544.576 1311577.238 0 0 110337.3889 0 0 0 0 0 0 0 3028934.933 1420031.675 633600.4234 1848532.402 628458.3594 1949745.116 0 0 1477003.668 0 1049250.752 0 0 1381074.925 0 1697544.046 783306.7647 1495286.666 1853272.833 2404500.57 2011596.372 2220544.736 0 331187.2056 660306.7759 1739147.444 249819.5411 25841.40074 977433.7929 94983.20594 77995.80114 2158864.845 806336.3653 787881.9386 0 1490956.059 1312433.264 213681.6679 1522855.849 171242.1346 1503884.236 1693028.543 572812.7999 3503359.959 722139.497 1844768.222 1218843.616 0 4328565.314 373791.9358 101446.3714 1277001.215 92096.59856 359608.0785 0 606893.0033 0 1191561.771 0 737936.0079 358338.9237 0 680067.4575 2644316.567 1508592.069 1599650.052 1888022.111 1425001.952 1696502.335 1949436.333 0 0 0 3059366.754 2276059.464 1806956.698 0 1086685.577 646795.2771 1218037.849 941440.8994 0 0 0 0 155704.7353 729951.9789 0 0 0 1636336.45 1418351.845 0 2000227.343 1686393.192 0 1546411.243 140636.0427 0 978061.6233 0 0 1614585.875 0 0 0 0 769054.1979 778687.5236 2083456.905 1853017.263 2112411.123 0 - - - - - 594.6709 38.5 4 594.754_61.2 0 0 0 195623.0558 0 269115.2531 19486.26148 128867.0382 202951.5772 134060.4854 477466.5047 283768.1778 0 111354.2715 0 0 0 207846.7945 237640.3017 125133.9636 187258.0991 0 319397.7568 24397.95081 142501.9502 81075.49052 65244.81803 704579.3605 321880.9103 772680.8801 1532770.33 56808.55489 246214.6262 0 22999.99846 0 180449.746 0 0 200005.4739 142179.0124 185596.8115 319962.7896 17840.57897 0 0 494539.079 94735.11049 3617409.227 0 0 250921.4922 0 0 0 69189.93827 93490.56989 259678.3945 66115.50096 0 971955.2585 0 292575.2737 0 0 0 0 0 444695.2588 46436.30237 0 180442.3055 0 0 50412.00578 297536.2369 109128.9588 57407.48391 20824.87965 44095.58809 686870.5259 295908.3584 0 0 19402.98572 361467.0232 618236.3126 0 0 194392.5981 124751.3489 81891.65739 0 66464.80824 243503.3789 329238.5386 524973.2701 117009.401 0 147221.4563 0 53605.35699 201895.3684 64281.76477 284163.4605 0 214334.4438 694614.9806 569538.6061 101468.8245 0 162838.889 292167.4923 92890.95012 226198.8828 0 191941.489 773362.6321 311149.9334 157180.627 126843.1677 0 0 0 427365.4809 64005.5584 338566.9867 64654.8021 375586.0474 57644.47822 197658.4845 248212.583 2557507.324 0 105383.3354 138909.8671 190269.832 203598.5087 449344.5229 166808.6941 48636.81722 0 138738.0318 0 1005276.501 0 58263.01459 0 100453.4404 0 1186378.067 188370.4032 68209.59378 333377.8345 0 115267.7164 116630.7302 0 652263.8884 614463.8622 217617.9986 254002.5817 2993239.059 853804.7455 0 111233.0133 287737.9453 45726.25384 70946.92973 0 244428.2943 504984.0821 106103.6108 146408.4926 95752.72424 148732.122 0 0 391817.9524 0 0 150098.22 0 0 122717.8111 61814.39922 53799.91896 76379.74635 405264.515 159059.3641 160846.6584 - - - - - 594.754 61.2 4 594.7608_69.6 1813525.892 4031237.658 635823.0373 990602.8895 2659071.5 2362832.2 4335221.317 3961700.688 3380064.426 4136285.008 4315773.583 3785217.116 2908837.04 3713890.534 3563000.071 4628876.045 3421451.491 3950815.664 4481954.537 3769957.909 3071416.55 5613321.632 1995880.301 3635676.244 2079718.082 2728617.534 3542465.005 2739297.02 4399201.458 5962264.562 4062730.842 4283096.584 3970022.775 4609183.011 4628911.714 3692790.312 2883902.938 4242058.319 3769292.469 3918135.156 4695062.72 4506863.495 4404365.047 4509561.799 2407443.548 2392607.988 869745.7949 716294.7348 1568653.935 1637103.663 1692401.672 1289012.054 5712486.715 3140108.719 4778582.995 4027273.246 3374118.763 4064306.696 4015573.285 2917229.685 3637253.618 3742172.76 4649118.809 4137070.711 4128347.275 3305628.379 3843530.542 3513855.116 3159948.725 3765412.754 4361967.789 4595477.112 4693155.123 3920624.868 3679088.496 4446332.126 4893588.745 3335914.559 3980435.497 4718403.053 4514757.167 4569679.004 3520228.38 4047098.811 4469458.402 2996091.514 3719485.472 4696678.577 3788855.275 3987034.392 3529539.179 3645207.382 1788952.611 1636646.625 1007559.57 1014547.994 364109.7475 835785.1479 908037.9369 938093.5517 4498681.541 5269603.063 4131845.67 4442561.462 3787474.93 4670450.824 4173441.776 4504809.213 4571656.575 1621529.247 6672702.097 3354341.978 4932770.093 3950483.738 3544574.635 3882842.774 4136791.778 3967699.976 3701521.342 4584753.413 4599078.743 3883267.057 3552804.114 4014616.654 3559333.569 3755032.081 4244198.326 3703519.007 3590070.608 3112218.571 3940993.946 3316017.67 3213414.84 3725855.246 3229305.195 4152029.316 3496745.749 3540627.519 3672067.759 3205540.215 2332940.285 2193338.066 686206.8189 729235.6839 499302.2108 1200161.759 479848.2773 1130240.565 3581362.628 4478231.054 4997395.602 3764500.474 3439290.752 3348582.031 3491066.606 4228106.418 5166500.557 3845508.298 4131412.233 3648758.292 4820073.016 4741549.032 3179609.415 3198247.009 2403195.352 3767707.587 4087856.687 4152689.337 4786026.36 4264827.772 3652993.517 3584074.427 3060591.655 3542714.329 3794757.878 3503985.708 4378433.409 3482936.564 3300172.403 3191342.057 3719401.994 4148252.926 5034293.28 3715640.664 4219287.143 3055105.712 3027149.704 482284.6891 1104497.217 910023.7449 1364552.621 - - - - - 594.7608 69.6 4 594.9091_33 0 0 0 0 0 0 0 0 0 582920.689 0 0 0 0 0 857936.4267 0 127853.6547 0 0 1447990.082 0 0 0 0 0 1575977.214 0 0 21451476.53 0 0 975095.9165 0 756051.5561 8962837.738 0 175547.1301 473774.609 1083842.486 1665015.946 0 0 0 0 0 0 390670.0062 0 0 0 0 0 0 0 0 0 4360857.116 5013915.052 0 0 0 0 1296046.944 0 7758725.888 0 0 0 0 0 0 0 0 0 1449165.886 1409500.119 0 0 0 0 0 805918.3458 0 0 0 2837064.299 2644922.241 0 0 2141224.614 0 0 2142093.708 0 0 0 0 0 0 0 0 0 0 5062669.26 0 0 0 0 0 0 0 1096688.863 0 8696303.537 0 0 3030513.637 0 0 0 0 0 0 0 0 2387072.187 3038955.429 0 0 0 0 0 0 0 0 0 0 0 1719364.922 0 0 0 0 0 0 0 0 0 0 998731.0843 1478139.66 0 0 0 0 14905966.78 16296478.33 0 0 0 0 0 0 354030.8351 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1241452.813 0 0 628573.4684 948409.8353 0 0 0 0 0 0 749781.8035 - - - - - 594.9091 33 4 594.9186_78.4 403453.3313 0 0 824378.9988 1042920.912 1345058.004 730229.6009 305932.9461 200367.4085 1604332.301 2010695.961 1186547.664 307396.9825 1234829.357 758142.7526 1297850.638 651460.186 151557.1203 1199947.315 181071.3977 722227.4273 2491227.147 342186.7107 1009380.741 1310157.72 1162116.471 169753.791 1211918.86 615719.1244 1472722.974 900791.6385 521554.3869 588978.9707 823230.5995 406096.5845 882234.2792 0 972415.5497 198765.5919 205972.1777 1076370.15 1142199.274 1534883.577 2134744.371 1444713.915 1080776.631 0 0 0 3332141.74 0 1603681.812 798709.8796 779696.3326 990129.3446 539684.9983 1439389.665 407956.5852 397819.8673 651708.4144 565106.8215 595886.5405 923364.445 656719.965 769758.3113 660354.9964 519031.5396 731731.5718 799665.2541 568230.6655 525847.8439 926396.2966 782453.2704 775764.5857 0 1101619.24 927975.0573 823168.8838 1235442.209 765038.8678 895060.5461 1133194.1 482868.7551 1184049.09 1157765.303 0 406574.9259 358580.3871 1046245.807 1103598.053 799236.665 776918.834 1097929.261 858467.7545 0 0 3385490.276 2655490.132 2074457.358 0 535098.0324 504295.9263 991063.2685 739080.3695 560473.4735 539864.3715 318854.3056 1437839.617 879488.8072 0 1000171.173 249426.0476 1348012.307 422983.9415 695371.5373 581887.3478 529597.0028 520029.6731 674728.1731 515639.8289 542667.6423 545514.1302 0 417837.6035 1940583.266 1294436.351 364154.578 863924.0354 3394583.19 501067.1034 1455175.9 810415.8249 431086.9515 940656.5658 1560829.23 1103931.517 1172647.082 1743991.441 2263766.129 464369.9523 950205.5964 917097.8 0 0 0 923085.9238 963061.3553 2205697.214 569097.7794 597006.649 589477.175 349819.3081 288322.9844 395989.3712 682073.9488 947260.3312 1429469.714 1986152.634 404811.3717 563797.9737 1276960.882 1250527.908 492942.6163 393229.8943 318095.8168 1076021.183 0 568541.4804 597722.9227 1999893.598 1290166.532 504280.0033 437300.6771 476997.7871 1223381.412 1644518.662 995884.3713 0 3626113.257 797241.9431 585439.2769 714390.2064 1343341.421 1475879.911 1126434.703 753660.3732 887808.931 0 3581026.205 0 223269.7187 - - - - - 594.9186 78.4 4 594.9332_25.7 0 0 0 0 0 0 8573475.606 14037765.51 16540199.06 12403408.68 12306977.92 19322207.69 28827447.86 18755449.14 18077655.27 15798569.3 14527914.52 15366575.76 24028200.83 15375696.56 12582298.71 15979806.13 0 20765391.55 0 0 12983151.18 30433118.27 9505783.658 0 23557252.19 11061765.47 0 13261540.28 16806175.08 0 16750465.63 10198095.1 11457179.11 14493355.72 15702792.11 12442909.85 12579755.27 12505273.6 0 0 0 0 0 0 0 0 0 0 24998841.29 12204105.06 0 12457504.47 18403779.68 12925700.98 15942736.09 13507704.24 19153175.84 5475022.166 13021238.08 26440645.58 15886403.57 12086692.62 19067297.85 8375848.115 37537348.95 18154119.05 0 0 10624291.97 18692992.61 19443437.74 11300382.82 14544493.64 13731987 17401590.12 12092095.53 25380418.2 16507621.4 18431844.04 16707319.87 16333134.01 10395105.83 13071163.22 10845780.1 12082385.68 13632083.07 0 0 0 0 0 0 0 0 0 0 15759599.52 20242116.69 10636711.72 8081275.815 21054415.89 29725406.84 37705151 18910676.01 13968947.33 7959927.957 17666723.26 16281664.37 19112698.85 13944782.3 12268419.49 19731923.38 19014172.54 13496631.67 0 0 13166691.62 16491876.89 15967637.7 14140612.42 13812316.82 14488439.35 18274175.38 12542886.22 13177094.78 13421134.63 25826323.83 26252142.36 11392484.34 12056285 12171895.68 10825325.53 15962239.32 20296577.18 0 0 0 0 0 0 0 0 0 0 16795378.69 11240045.39 10994413.06 10798840.73 14985596.3 9905478.999 0 0 20829517.82 11726202.43 13927630.58 12657906.75 0 11622923.71 24839149.94 17501879.28 21421353.81 0 0 17102348.19 14038257.59 27877718.65 14922067.95 16599896.68 15565907.68 21551257.72 14062380.35 35538505.31 11264689.51 20819578.94 18222070.5 23326460.09 14187664.47 9937105.532 7512200.802 0 0 0 0 0 0 C07041 Hydrochlorothiazide 2M+H Unique InChIKey=JZUFKLXOESDKRF-UHFFFAOYSA-N 594.9332 25.7 4 594.9592_60.2 0 279069.0146 322733.1279 281854.2778 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316975.8646 381552.7624 396027.759 686493.5783 1649257.298 392353.3933 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 670171.2951 378298.8492 231096.5983 184985.5624 768243.5174 453686.9995 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 756079.6707 1071373.65 298906.5566 0 544291.4891 715521.2026 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 696536.7829 409825.8469 632696.0133 0 - - - - - 594.9592 60.2 4 594.9895_96.3 0 0 0 0 0 0 467250.2718 463317.4924 0 0 0 0 0 0 470548.2399 0 0 0 0 0 0 0 556971.5269 0 0 0 71971.95051 0 0 0 0 482247.4483 0 441308.7975 0 0 0 0 260097.2038 261849.7657 0 0 0 542375.9527 0 0 0 0 0 0 0 0 821138.9643 620275.2858 553107.8391 401740.5586 440658.9327 297822.7281 536421.8541 281528.7842 469057.6782 301565.6863 712304.6035 0 408085.7855 195630.6723 0 527890.4947 0 0 0 410660.8409 234528.0696 285232.6233 351313.2401 539381.8639 367307.838 213452.2443 287682.9512 0 206000.0611 359463.6137 352521.9627 0 413391.8057 0 304585.2251 260613.6873 493861.4376 466674.2495 374789.7857 428623.2983 494794.6259 768363.9345 0 0 0 0 0 0 242248.2766 278997.3876 361029.4521 0 0 393900.8876 0 342739.3622 0 0 0 323423.8363 516032.1804 557659.5325 0 891783.9104 619583.1502 450266.1987 282954.2496 407695.5299 316084.8303 385423.3556 540907.6553 358126.4159 0 381151.7419 292751.2049 463933.4387 0 0 469260.4033 361644.4087 405129.535 0 0 335401.1774 424448.5803 0 527204.5174 429294.4429 405487.6926 0 0 0 0 0 0 0 205726.9795 149713.0972 596771.9365 147422.1161 151857.1361 277362.9565 581320.0587 476682.8363 423285.6054 0 238985.982 332168.2984 570656.1405 574853.5515 0 0 0 406694.8372 544978.3925 199224.692 212673.568 407969.38 598422.6936 442695.0273 355348.7206 442335.1401 0 569173.8635 587188.3749 307058.3456 755027.8456 574612.8161 0 0 336221.5461 319402.0272 491626.8423 756232.9121 642869.1182 0 0 0 0 - - - - - 594.9895 96.3 4 595.0235_68.2 0 0 0 0 0 0 325239.1233 361608.1257 0 0 0 0 0 1764400.547 253085.7727 1390349.376 1140856.809 246379.0595 0 914626.2127 889513.9801 0 0 1162718.102 457292.0997 807483.7218 249779.479 827266.1296 2776561.492 0 253622.049 2107828.385 0 989845.3389 698236.9555 0 1285303.04 673004.5211 264803.4498 2422581.74 0 2000297.154 0 0 0 1416423.109 0 0 0 0 0 0 103467.7161 338189.0833 1431909.077 631171.6351 1724872.795 481115.2697 436202.9191 649309.1594 0 1522050.108 4496770.56 2855360.963 1029115.33 354590.439 0 282953.891 609671.5372 643990.6875 0 543379.7881 292484.6931 116257.4037 797583.1825 990004.8563 0 507005.3042 457233.1801 984237.6092 357877.4742 483828.5774 1259516.223 612965.2554 0 0 514435.6117 375840.0248 0 1055942.81 889696.3132 822693.1259 362376.9719 904881.5611 0 0 0 0 0 0 0 0 0 0 810886.5285 0 0 1058766.481 0 0 0 0 0 0 0 631176.3286 0 0 0 1409100.817 0 87590.63654 0 0 0 1330913.076 1334819.572 627821.0824 0 1738720.328 1093644.01 1192278.379 690099.2581 0 0 1574025.969 0 0 0 1258055.848 1242447.109 0 0 0 0 0 0 0 312968.5199 229452.3702 0 807127.357 688284.3661 0 239983.0212 0 0 0 595432.1673 0 240784.6929 785399.0688 0 3232052.924 0 1067683.526 0 0 672754.1494 828396.5432 0 0 0 485584.9981 867497.5069 0 0 0 0 622012.6479 339563.0545 727397.0416 0 532082.5394 792545.5997 345318.2254 327575.4575 0 0 0 0 - - - - - 595.0235 68.2 4 595.0557_78 0 0 0 0 1264943.341 850668.3556 403695.4207 0 0 1904199.365 0 0 0 1571605.929 0 0 465453.3201 498012.8412 0 0 0 0 0 671607.7388 511527.1617 0 0 0 0 0 1868329.025 0 0 824366.2745 650748.1269 0 395198.3406 0 0 601925.5945 691885.0321 0 0 0 0 484403.2266 0 0 0 0 1269266.978 1720517.322 0 0 851358.3537 0 621383.2996 1301066.931 333741.8464 0 0 854885.1842 473197.227 0 786174.9104 0 0 0 308654.1047 234608.2599 0 0 0 0 0 866117.8249 0 0 0 0 0 0 0 0 0 0 0 0 0 1281789.519 0 0 182872.5245 0 0 0 0 0 0 0 0 0 743656.5113 84732.90857 0 630131.29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1780304.746 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 406042.4844 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 595.0557 78 4 595.0813_78 0 0 833854.6316 589463.8471 3653304.362 3076157.659 0 0 0 947007.1708 1652531.321 1425642.988 1660398.983 619495.1944 0 1711081.331 0 0 1165165.245 0 1288107.206 1933137.527 0 0 3772132.634 2897491.869 0 0 1701328.711 0 0 0 1608881.01 462355.4525 986129.0384 0 162371.2283 0 0 0 0 1506312.019 1446759.304 2894504.285 5054591.416 3584455.825 633785.212 590852.3672 0 0 779435.7009 910035.3282 0 0 0 0 0 0 0 0 0 0 1979698.582 0 0 0 0 425287.9702 0 0 0 0 0 0 0 1674844.295 0 0 0 428198.2543 0 0 2576863.705 2493082.027 1285144.268 0 0 0 0 0 0 852095.7568 3572474.341 2729262.158 932495.7745 978002.0359 0 0 493478.0082 630710.6872 0 0 4108576.296 0 539124.8906 0 0 0 1038975.523 0 1652115.405 0 4828265.877 1709863.363 0 0 0 1250776.746 0 702392.9063 0 0 0 0 0 1925651.279 0 0 4835435.262 2228728.472 2327841.393 456814.9883 1523478.961 0 1405303.195 315988.0344 167079.7794 0 2967861.451 0 2070814.452 2685488.414 469614.4313 436056.3046 0 0 338897.8386 243964.4138 0 0 3109547.048 0 0 0 977219.9918 1329752.875 0 0 0 742159.9845 2425557.7 2453809.096 3494661.271 1509799.864 0 1671938.379 1050451.026 0 0 2160474.533 1869800.25 648090.7658 0 1307709.34 3006662.765 5400128.351 2207971.835 0 5658095.897 2340547.046 0 933888.9492 1112214.414 2004744.432 1839542.502 1790162.827 1533931.594 467563.6625 429113.9865 0 0 C01514;C04297;C05903;C08576;C08720;C10036;C10041;C10097;C10184;C10510;C12134;C17326;C17786;C17810 Luteolin;3457-Tetrahydroxyflavone;5734-Tetrahydroxyflavone;CDP-4-dehydro-36-dideoxy-D-glucose;CDP-36-dideoxy-D-erythro-hexos-4-ulose;CDP-4-dehydro-36-dideoxy-alpha-D-glucose;Kaempferol;3457-Tetrahydroxyflavone;357-Trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one;574-Trihydroxyflavonol;CI 75640;Indigo yellow;Kaempherol;Kempferol;Nimbecetin;Pelargidenolon;Populnetin;Rhamnolutein;Rhamnolutin;Robigenin;Swartziol;Trifolitin;Aureusidin;Maritimetin;Datiscetin;3572-Tetrahydroxyflavone;Fisetin;734-Trihydroxyflavonol;Isoscutellarein;8-Hydroxyapigenin;Scutellarein;Isocarthamidin;6-Hydroxyapigenin;Orobol;2-Hydroxygenistein;2457-Tetrahydroxyisoflavone;CDP-4-dehydro-36-dideoxy-D-glucose epimer;6-Demethoxycapillarisin;Citreorosein;omega-Hydroxyemodin 2M+Na;M+ACN+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;M+ACN+Na;2M+Na;2M+Na Multiple InChIKey=IQPNAANSBPBGFQ-UHFFFAOYSA-N;NA;InChIKey=IYRMWMYZSQPJKC-UHFFFAOYSA-N;NA;InChIKey=PNIFOHGQPKXLJE-SDQBBNPISA-N;NA;NA;NA;NA;InChIKey=IOYHCQBYQJQBSK-UHFFFAOYSA-N;InChIKey=GSSOWCUOWLMMRJ-UHFFFAOYSA-N;NA;NA;InChIKey=YQHZABGPIPECSQ-UHFFFAOYSA-N 595.0813 78 4;4;4;4;4;4;4;4;4;4;4;4;4;4 595.1301_77.3 0 0 0 0 0 0 452408.9518 0 0 0 0 0 0 0 0 0 0 1373488.901 0 685282.6783 0 0 361998.4094 419402.9714 0 782446.5108 0 0 0 436202.4151 0 948499.7107 0 727890.7244 373780.3377 0 451178.6466 485386.0954 714510.6146 551158.7102 658200.8244 915134.093 0 985657.8939 0 0 0 0 0 0 0 0 311155.6074 331050.308 724033.5619 1364418.103 332199.8293 500325.3276 322036.6578 924329.3875 355702.2271 1491931.079 1404710.833 738284.8807 1082809.787 524724.8197 280865.899 646885.9892 0 989822.6139 591581.8634 413836.6869 246109.7842 366388.5554 587605.0586 956463.1091 958260.8567 504225.8705 636624.694 635848.8561 653362.6597 934794.0478 934356.8128 669810.8301 987490.5245 0 220230.8109 775484.4272 1068611.343 1418268.168 721092.394 1662543.225 672620.8275 1405067.23 0 0 0 0 0 0 169639.4974 180273.546 687391.4409 424669.7201 362398.6561 743015.1377 1038819.599 865218.5384 410765.8489 0 1188994.741 1089729.612 511695.1142 685281.6832 2138995.351 653125.9317 592847.4837 745990.5362 651334.751 415991.5752 0 76484.33325 1314294.787 1877778.598 1107275.502 1221585.728 500189.6282 1203909.412 1339377.597 1794401.262 659145.323 895824.6384 310580.9767 619200.2541 1074733.062 683037.3936 744158.2955 597830.2315 1214481.87 1118669.16 728170.0272 1256082.622 0 0 0 0 0 0 533297.0898 235437.6333 316143.3799 593196.4835 540622.6818 626540.8907 589488.4854 901977.5198 637457.9217 926164.9369 593530.5246 920379.0611 1296809.244 840613.0361 0 1194346.336 2559233.785 747626.6602 597234.2584 225640.7059 216279.027 1247651.617 625674.6582 1104087.725 392191.5987 333274.2858 679182.0692 1636873.299 958506.6522 975657.032 3346945.865 610681.7573 736574.3069 258740.197 759761.5908 875004.3422 1046269.336 887332.5902 1028215.482 0 0 0 142494.7538 - - - - - 595.1301 77.3 4 595.1672_24.7 0 0 0 0 0 0 916349.5314 0 0 0 326280.6771 1075260.479 0 0 0 0 0 0 0 0 0 1117986.076 0 2734350.302 0 195359.8507 643359.3045 0 0 2678816.284 275941.6336 0 0 0 0 2057789.796 0 0 394269.9111 0 0 0 390212.6532 219487.0867 0 0 0 0 0 0 0 0 0 0 0 245579.0604 0 0 962041.2278 919226.3538 0 0 0 1337576.469 0 0 0 289879.1878 0 2454945.738 0 0 0 0 954315.8864 721272.7734 183778.5782 0 0 0 0 0 0 1879505.062 0 0 0 1689951.052 0 0 0 0 600388.2148 0 0 0 0 0 0 0 268412.0572 314885.5494 925303.5038 549141.6312 2680984.06 0 561139.2511 901093.2316 0 844250.0275 0 0 0 0 0 291404.679 0 0 0 0 0 321809.6672 0 0 0 2344683.031 0 0 0 358848.7209 0 0 1272363.21 320581.4942 324713.5332 0 0 0 539283.5652 557786.9987 526025.8331 0 0 0 0 0 0 0 0 0 0 0 0 0 0 492467.2896 2164149.673 2693508.513 0 1456193.12 0 0 0 0 0 0 0 0 382856.6268 0 0 0 0 0 1923904.749 287247.7613 0 0 639279.6015 1084325.401 865179.0761 0 0 293526.9305 0 0 0 0 0 0 0 C03870;C04024;C04199;C08064;C10195;C10513;C12630;C17600 Isoorientin 2-O-rhamnoside;Vitexin 2-O-beta-D-glucoside;Flavosativaside;2-O-Glucosylvitexin;Isovitexin 2-O-beta-D-glucoside;Saponarin;Isovitexin-7-O-beta-D-glucopyranoside;Vicenin-2;Apigenin-68-di-C-glycoside;574-Trihydroxyflavone-68-di-C-glucoside;Paniculatin;Scolymoside;Luteolin 7-O-neohesperidoside;Veronicastroside;Multiflorin B M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;InChIKey=FIAAVMJLAGNUKW-UHFFFAOYNA-N;NA;InChIKey=YYKZZPUWJLNPMU-POFBTZLFSA-N;NA 595.1672 24.7 3;3;3;3;3;3;3;3 595.347_27.6 2615852.309 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1091445.603 507906.9112 3784458.179 1446087.505 0 0 0 4242587.12 0 0 16161712.26 0 0 0 0 6038535.371 0 8523532.586 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 899242.1661 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10136905.21 0 7320265.834 0 0 0 0 0 0 16416022.44 0 0 0 0 1622917.228 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9346056.885 0 9650169.553 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8476273.082 1640702.564 0 0 0 20874000.09 0 7050833.191 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9813769.668 0 3577056.211 0 0 0 9281382.616 0 0 0 0 23104320 0 0 0 0 0 0 0 8336988.614 0 0 3345305.78 1942314.144 0 0 0 0 0 0 0 0 1793918.232 0 0 0 0 0 4434327.614 C05793;C16861 L-Urobilin;L-Stercobilin;Stercobilin;13-Deoxytedanolide M+H;M+H Multiple InChIKey=TYOWQSLRVAUSMI-WKULSOCRSA-N;NA 595.347 27.6 3;3 595.3742_44.7 0 1356732.591 8804278.793 9467895.601 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 885289.9365 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9708731.038 9266819.059 1279567.02 1056458.354 8439796.218 11432588.78 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6900952.744 7034400.973 963691.7764 0 8095487.088 8221535.467 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6704025.402 7181984.204 0 1596410.98 8800293.156 9237211.062 0 0 0 0 1455063.887 0 0 0 0 0 0 0 0 0 0 0 1388786.361 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8774895.76 8821890.753 1396061.636 0 C00280;C14483;C14502;C15293;C15315;C20217;C20252 Androstenedione;Androst-4-ene-317-dione;4-Androstene-317-dione;17alpha-Methylestradiol;Boldenone;17beta-Boldenone;17beta-Hydroxyandrosta-49(11)-dien-3-one;9(11)-Dehydrotestosterone;1-Methylestra-135(10)-triene-317beta-diol;1-Methylestradiol;Cannabidivarin;CBDV;5-Androstene-317-dione 2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na Multiple InChIKey=AEMFNILZOJDQLW-QAGGRKNESA-N;NA;NA;NA;NA;NA;NA 595.3742 44.7 4;4;4;4;4;4;4 595.4191_26.5 0 0 0 0 0 0 10989660.49 6754182.526 8428821.824 10943857.58 7724343.96 10787855.94 12151738.29 8432338.864 8512313.327 8264845.339 6228994.532 7734159.635 12757606.96 7706372.541 13029688.68 9042102.292 0 12994369.19 0 0 7253930.709 19708928.6 4258331.6 35894132.3 15049234.29 11742629.63 715232.9159 12826373.66 7256721.553 26285258.76 7987562.604 6206739.183 5063786.652 8213203.636 8367276.77 10170930.8 7031315.065 6629940.417 0 0 0 0 0 0 0 0 0 0 11833057.54 6400898.388 0 16090864.55 12360630.31 8241726.768 9611728.693 8133202.858 11635329.47 5232020.049 10369459.46 17341069.98 11475501.45 8408276.305 14671421.39 6355096.528 27658241.37 13173240.83 0 0 9478137.345 10025845.7 12127473.92 6629268.822 19305761.89 10804200.81 10609133.54 7270635.485 25821442.11 8765157.71 13250748.95 11110211.04 9662516.653 8216240.619 8264430.982 6609810.55 7667983.46 10881665.75 0 0 0 0 0 0 0 0 0 0 7816032.302 17263452.97 5212727.899 5047380.165 17506399.41 14578415.28 17049382.47 7232438.656 7702609.37 8553969.267 11706201.53 15784088.68 19076191.67 7431991.183 7218287.149 11386430.97 24188153.29 10180196.95 0 0 7292140.252 15043645.44 8696362.644 13955693.69 11158054.73 6995886.044 8054327.536 6774348.914 7740351.954 9454457.992 21994268.06 11811879.4 9822181.866 4930972.221 8151965.872 11432547.15 7838017.247 7698384.015 0 0 0 0 0 0 0 0 0 1949555.259 11627085.76 8765291.233 7521719.737 6170006.614 12478942.81 6744551.324 18654133.94 15243133.5 8683678.116 6651586.896 9115316.691 9828761.079 0 10362978.48 10628210.78 10877218.53 11742623.35 0 0 10117573.53 7935439.363 21054267.01 7531349.661 7786362.558 12130827.19 9574106.694 11270619.97 35549030.68 6120575.805 9710311.675 8556991.04 16076823.92 7106792.01 9546475.18 4372047.373 0 0 0 0 0 0 - - - - - 595.4191 26.5 4 595.4366_26.1 0 0 0 0 0 0 856671.6585 0 0 1634373.407 1746866.006 2721159.388 0 0 2604690.932 2408281.408 2411799.634 0 3583589.436 1338257.545 1909265.027 2082498.612 0 2322198.897 0 0 976874.846 3373433.515 0 0 3624485.36 0 0 1827446.99 1391075.452 0 0 0 0 1813972.797 3009642.708 0 1677394.758 0 0 0 0 0 0 718563.9496 0 0 0 0 0 1825391.858 0 2387362.127 2150559.48 2041295.794 1991214.909 1668026.324 0 0 1607964.157 2129739.847 0 0 3870921.219 1008391.569 3630823.274 2065684.093 0 0 1501936.717 0 2811643.67 0 2356623.772 1394270.094 0 0 2462862.846 0 2221232.051 0 2320700.486 1463906.381 1781451.046 0 0 0 0 0 0 0 0 0 0 0 0 0 1788975.049 0 1006186.669 1124732.577 3626397.778 0 0 2190034.299 0 2057217.758 2844606.438 2543825.869 0 2177338.298 0 2309770.589 2045557.401 2080861.086 0 0 1969242.879 5010490.373 1836378.489 2563527.102 1884898.674 0 0 0 1526293.348 1926035.863 3192699.131 3663844.443 1544930.39 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2374007.811 1699712.332 1870254.638 0 2072158.193 0 0 0 2292936.308 1541912.437 1982911.198 1536516.519 0 0 2661149.337 2458848.719 3668290.11 0 0 0 2079568.085 2875902.617 1838768.988 0 0 2549919.489 1880636.139 6176290.687 0 3153750.325 2013630.4 2615503.038 0 1398706.683 0 0 0 0 0 0 0 C20624 Caldariellaquinone M+H-2H2O Unique NA 595.4366 26.1 4 595.4912_24.8 8534386.484 9943344.162 13234726.85 5995370.357 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7723306.1 8813057.385 11142708.94 8437880.293 7589835.567 9056147.747 546084.36 503615.3352 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1212673.691 478067.8572 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2762100.758 516955.6263 10591295.8 9757195.628 13958927.7 9334133.593 9829899.888 10061480.98 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8410685.686 9038454.86 11349349.49 7442139.11 5604525.286 9175822.283 0 578454.9108 0 0 2490683.289 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 573380.5616 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1057361.177 613753.9778 6814249.592 11069334.53 10960175.66 15801031.23 C11849;C13947 3-Hydroxy-palmitic acid methyl ester;2-Methoxyhexadecanoic acid;2-Methoxyhexadecanoate 2M+Na;2M+Na Multiple NA;NA 595.4912 24.8 4;4 595.6227_23.5 0 0 0 0 0 0 0 0 0 0 255594.0717 0 0 0 0 0 0 0 0 0 851230.8692 0 0 0 0 0 0 0 0 0 0 315090.9364 0 0 0 0 0 0 0 0 0 0 0 130044.7208 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232816.4107 218233.224 0 0 0 0 0 0 0 0 55973.10086 0 0 0 0 121200.4787 265242.176 1408856.785 0 442421.7906 0 0 0 0 163784.1057 0 0 0 0 0 0 0 0 0 0 0 99350.60128 1149535.446 0 0 0 505996.8474 177415.5387 239066.7332 343010.4727 0 175482.8771 0 0 0 0 0 0 0 0 0 0 0 0 0 671004.5086 0 0 0 373820.2314 0 176367.3456 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2099624.16 0 0 78613.73414 0 38458.32652 0 0 544656.4266 0 49301.8671 0 0 0 682186.0635 0 0 0 0 0 0 259965.9764 48135.28803 164936.4038 0 224416.4654 32114.26885 155177.0709 0 722147.2503 122318.2181 0 0 400519.9382 0 0 0 0 0 0 0 - - - - - 595.6227 23.5 4 595.6638_24.4 0 0 0 0 0 0 0 229746.3499 0 0 0 335606.4858 0 0 0 0 1743112.214 0 422313.3994 0 178915.638 479260.015 0 0 0 0 0 0 0 695526.849 0 691568.5302 0 253783.3219 0 1811231.855 0 0 0 0 2798060.731 468126.5944 0 154133.8069 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1506630.302 1223385.167 0 0 0 0 0 0 0 0 0 0 3351831.04 1559672.956 0 0 0 0 0 0 59942.19247 0 0 0 797416.5722 31682.76941 0 0 1308196.155 0 0 500875.4477 0 0 0 0 0 0 0 0 0 0 0 0 1966154.794 0 2182218.036 0 349486.0378 0 1516500.819 2152530.809 0 0 634087.105 0 0 0 0 962276.5862 0 0 0 0 2570316.111 0 225003.489 0 0 0 0 0 0 740625.8162 548468.4104 658446.6433 0 794765.5211 190267.6937 497504.6219 174603.6652 271302.3678 0 0 0 0 0 0 0 0 0 0 674158.8094 823860.519 1059598.345 0 269032.6986 892377.3182 3792657.956 3546217.223 0 0 194817.3511 251944.7527 0 0 529117.4864 0 1218504.297 0 0 0 0 0 574618.0597 0 682145.3089 0 756643.4509 0 503018.6133 70874.28717 0 0 1645726.251 142793.3601 0 0 0 0 0 0 0 - - - - - 595.6638 24.4 4 595.7438_24.1 0 0 0 0 0 0 0 0 1300574.527 0 54249.45466 347225.954 830266.7476 0 522489.3869 154706.2952 0 613866.0112 685732.7065 522830.0313 0 191350.5449 0 804987.6656 0 0 0 750309.0674 0 0 923548.2552 446222.2931 0 0 0 0 0 380633.083 0 306361.166 0 0 238937.9267 0 0 0 0 0 5121414.489 0 0 0 0 0 0 0 0 955486.2969 1705668.176 443551.0215 942536.0652 256896.7012 366317.5408 0 0 0 0 296730.054 1549304.817 0 459174.5046 355366.373 0 0 0 381690.4312 629813.6036 907039.9053 0 0 0 0 1802246.181 0 357392.2468 283514.563 0 0 276190.2865 0 423074.0206 315437.9243 0 0 0 0 1098877.662 0 0 0 0 0 186116.7949 406546.6574 290632.7077 0 357517.8884 1058158.656 2557496.304 342116.4911 391185.2937 0 1890701.74 0 334728.653 249421.1764 2610750.399 981847.9122 0 117004.5491 0 0 0 1575513.336 349883.0101 393843.7529 0 0 165892.8444 233160.4101 0 266218.4784 2131925.568 460535.3192 337669.057 388058.3987 0 1859521.119 0 0 0 0 0 0 0 0 0 0 0 0 69404.55734 0 0 0 0 0 0 0 0 237349.0129 0 0 0 0 420258.5366 964714.3059 0 0 0 119545.5206 1950931.087 0 724520.8899 834013.5198 0 765067.1834 2525463.225 1306064.69 0 1677759.748 1524643.108 0 0 0 0 0 0 0 0 0 0 - - - - - 595.7438 24.1 4 595.8676_65.5 36916608.2 23106213.83 18352348.01 18922651.46 32988182.16 32269509.78 37056960.15 20571315.98 33541075.01 33952822.53 19666630.73 25893443.53 31916608.29 30613571.43 30223234.75 32392461.1 31254889.8 37848562.28 32825096.39 40871832.61 22345805.11 43154252.12 28556893.45 39422938.66 30643707.01 32119623.55 36519713.36 25476993.53 29832232.63 39607326.95 35170876.64 27508389.39 35925295.67 35921640.36 37244450.76 30235278.46 29418410.71 34782168.33 33283142.07 32389419.3 33008586.41 31670659.22 30160921.53 35794576.69 32575548.07 29856187.3 16803387.19 17870099.36 14268307.42 20232119.19 17741785.25 18660438.21 29690320.01 29791127.04 33365663.1 34620430.9 34732704.65 38143400.02 32094410.66 32137424.82 26596902.58 27864819.9 30198092.57 30574431.48 50052722.64 34158842.87 36480411 25864869.99 32829228.25 34290526.19 28859040.75 38755412.07 26765409.97 25732118.03 35447809.68 37776662.22 33586424.94 30714614.84 28733603.95 40837904.51 29038263.88 37227981.75 30896783.49 38528676.79 27703546.7 28546914.74 27980163.87 35354432.35 33136728.2 34685024.92 38336142.79 31920484.19 29076569.31 27546951.21 16307220.79 14991237.54 18122214.21 16087193.32 19348803.55 17585866.61 26667303.33 28132738.01 29505273.85 37326448.5 37728161.63 25181782.32 25994552.07 24879641.48 39143309.87 22681735.1 32490091.44 34382048.88 41948861.02 29659885.46 33241489.32 30204303.81 46530458.86 35542370.2 30964355.57 37459407.06 26711189.52 27193160.56 27021248.68 38800401.98 36570627.74 27840740.53 39226702.24 35512704.93 31932088.39 34161796.97 31698792.39 26557577.48 34045012.2 33559271.51 34044822.36 31578724.48 29672893.49 37459966.05 36128478.27 29852975.45 29866941.88 29393496.8 15710654.54 15138733.03 14031388.61 17592312.67 19549201.21 21186937.59 26868270.77 27703335.38 43531373.51 35383044.06 29051765.58 27584856.05 29204226.57 36516134.53 38576744.07 39640379.41 27561949.32 30139936.38 36043949.33 33705273.4 32072580.87 33875907.04 32718253.97 30046256.38 33113162.18 26210226.15 26215559.02 37928841.86 36302682.99 31253404.7 22298807.93 37368151.85 37959029.55 33254743.45 34974912.05 31596726.66 42120592.9 32888922.74 35222047.44 30075986.19 39142521.05 30566963.99 30913874.73 32397027.59 31026560.51 21114689.69 17049082.75 14934862.22 15006351.65 - - - - - 595.8676 65.5 4 595.922_26.6 0 0 0 0 0 0 8983748.938 10992727.43 13133083.06 10451240.49 0 15542749.33 18827008.17 14010719.61 14071569.16 11861510.58 12583750.61 11850970.03 16749557.7 11836740.22 10725409.02 12673435.14 0 15749992.72 0 0 11307134 23569884.99 8833598.153 35172075.88 19106447.56 11610606.18 4771972.867 12299604.96 13193275.87 34057265.21 13462571.8 9954239.46 8373619.259 14154521.5 12512912.74 11461761.85 11948192.92 10755186.16 0 0 0 0 0 0 0 0 0 0 20444255.47 10038475.66 0 11681275.43 16500727.65 15394564.75 12097726.57 10882963.09 15320262.25 0 10569080.58 22334339.13 12652331.04 10486416.96 18028291.33 7146290.679 36198116.71 15571434.38 0 0 13417346.08 16290855.51 20658065.55 10812398.19 10677858.65 7489497.257 16486619.94 10145410.79 23531712.7 15360137.4 18567177.82 14397648.73 10955428.6 10860042.84 13455965.42 10627038.67 12110536.21 14392853.19 0 0 0 0 0 0 0 0 0 0 10967399.18 17099430.52 6546583.572 6685188.049 17369694.9 27210947.34 33646532.75 17178047.44 10522041.01 9480581.487 15529915.07 17479133.57 20563111.92 12039208.79 15675047.47 24820847.3 17441975.13 14237554.43 0 0 10083429.08 12936816.02 14344286.88 10275514.92 11627876.87 12929301.71 13843880.58 12704561.13 8471507.809 10902804.09 23064769.36 24254913.67 7855531.592 6341284.345 9224624.689 12323140.9 14928791.31 15568100.7 0 0 0 0 0 0 0 0 0 0 15137212.82 10246584.2 8622300.794 7649427.191 13665502.78 6856650.015 27098828.58 33116720.76 18048396.25 9015266.514 13645143.76 10816370.5 0 9550838.615 19123701.29 14678469.68 20620635.66 0 0 15183333.48 11225027.29 20291325.15 10555110.92 14283435.26 14179103.1 16393533.35 11706061.9 29534046.81 13439484.43 16944644.13 12753415.8 19788633.76 12227571.27 8830651.774 6421686.142 0 0 0 0 0 0 - - - - - 595.922 26.6 4 596.0214_23.3 0 0 0 0 0 0 0 0 78098.31903 128998.5075 141206.4498 243382.3901 0 0 0 0 1271819.411 0 0 0 0 35227.10919 0 0 0 0 0 252657.6456 0 0 151190.9367 0 0 29130.96465 134435.2578 0 99179.48089 0 0 142662.8949 98994.40394 0 0 0 0 0 0 0 0 0 0 0 0 0 69446.45644 100906.7285 0 109566.5091 363856.9476 1214221.405 93455.92556 0 0 0 245436.989 0 0 187028.1044 100918.6641 0 163286.6892 166176.1008 0 0 305378.4387 95174.15572 0 0 202135.5996 191491.8559 0 0 147970.3208 78670.69177 0 2517648.924 0 0 0 339808.0247 57102.55171 43497.45111 0 0 0 0 0 0 0 0 0 0 123230.4767 24186.62135 0 0 512460.7949 134463.4329 161926.9165 924821.1556 0 0 115476.0899 124576.9726 0 45523.58504 0 51144.80429 698242.7657 0 0 0 977213.4136 133798.2084 50534.65054 396958.4705 0 194723.1366 290228.2461 208349.843 0 115501.2547 0 0 2333992.402 80423.24915 0 506621.4812 108289.9157 888610.7368 0 0 0 0 0 0 0 0 0 0 0 243174.328 874129.5564 0 87844.902 514610.5927 0 0 0 0 0 151991.4515 0 89468.59099 1686641.558 137956.0936 103573.6885 0 0 236212.8144 68309.82384 239314.7353 278988.1398 83707.59601 99944.48587 783156.148 0 367108.1994 0 123954.8584 179165.2653 209739.6352 0 0 0 0 0 0 0 0 0 C03673 3-(ADP)-2-phosphoglycerate M+H Unique NA 596.0214 23.3 3 596.0777_24.6 0 0 0 0 0 0 0 0 165993.2619 0 0 0 771401.391 0 436355.2447 0 0 0 840992.3329 372154.4928 0 0 0 0 0 0 0 153823.061 0 5984752.521 564946.679 0 0 486613.9152 0 4246047.778 0 0 0 0 267432.9273 0 0 0 0 0 0 0 0 0 0 0 0 0 0 535482.2418 0 86402.7707 1060154.985 0 0 0 0 0 2354594.934 1065070.885 0 860689.4469 0 0 1915547.457 0 0 0 415995.0694 861717.846 278696.9396 0 0 0 0 0 1608167.969 0 578005.8571 0 0 0 419687.2506 0 0 167589.0104 0 0 0 0 0 0 0 0 0 0 3984072.5 0 0 0 283556.7115 336118.3263 1752077.223 0 207683.1439 0 0 955504.6843 864744.0209 0 0 0 756258.4332 1114959.976 0 0 0 534629.1281 351173.7317 370211.4714 0 603025.912 480541.6478 0 0 0 1765532.196 3308009.25 0 0 0 2668838.624 0 514570.0257 0 0 0 0 0 0 0 0 0 0 702017.0136 1011967.582 3631837.357 0 311613.0241 158750.7818 4177610.428 5563030.937 579821.112 297124.3897 332989.9339 223230.5899 0 0 1423165.29 0 244081.5601 0 0 0 181005.4951 0 396758.8959 59430.84894 0 364364.7998 240172.9896 612468.507 0 308171.9038 970034.0055 379539.2135 173122.9018 511277.8451 0 0 0 0 0 0 0 C05136;C06778;C16301;C20613 GDP-36-dideoxy-D-galactose;11-O-Demethylpradimicinone II;Benamicin C;Delphinidin 3-O-(6-O-malonyl)-beta-D-glucoside;GDP-beta-L-colitose M+Na;M+2Na-H;M+2Na-H;M+Na Multiple NA;NA;InChIKey=FNFHDAUGLIPVPU-OKIYRDJBNA-O;NA 596.0777 24.6 4;4;4;4 596.1236_201.4 0 0 0 0 247318.11 0 0 0 73790.56588 0 208076.0123 0 39262.79938 373674.2116 0 471313.0355 74335.71167 0 70164.1265 0 0 526396.6246 0 0 472268.9405 449197.1014 0 0 402414.2869 465350.4284 289813.8841 162834.9111 250479.3956 0 344283.6675 398198.9728 254921.7539 164135.1818 64847.85516 336035.8211 134054.5731 518495.9436 562822.3357 497200.4612 0 0 0 0 0 0 0 0 0 0 204426.7808 0 407899.4128 0 0 0 0 0 207150.0705 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 39160.37744 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144670.9804 149345.4806 0 0 125601.5059 0 0 0 0 0 0 0 149624.4473 0 0 0 0 0 0 0 0 0 135339.3252 0 0 0 0 0 0 143212.5479 137731.5014 0 0 0 131070.9891 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116363.7049 0 0 0 0 119441.4463 0 0 0 0 0 0 0 0 121082.2136 0 0 140400.8884 0 0 0 0 0 0 0 0 0 130519.2311 122658.1376 0 0 121961.072 0 0 0 0 C07028 N-Acetyl-N6N6O-tridemethylpuromycin-5-phosphate M+2Na-H Unique NA 596.1236 201.4 4 596.1313_207.8 0 0 0 0 639683.5187 493913.7184 0 0 262540.4996 357129.5726 642806.291 166325.9457 190214.4627 676323.078 341795.6789 489217.4081 315718.8862 207850.7636 350360.7862 188961.8751 820392.8188 453990.7925 380952.5653 325225.8764 545238.361 653192.4992 346874.1749 1414227.071 690287.3932 859471.5525 720285.879 568801.4006 293747.0165 295481.8635 691320.0573 623554.5165 540539.9063 346367.612 324883.9584 470167.2105 293517.8003 551240.3932 817781.3748 997281.2142 805183.5405 780681.2388 0 0 0 0 0 0 0 1610375.38 487357.8553 0 0 0 0 306985.6927 0 282031.0431 803534.0229 0 260121.7217 0 0 441194.4349 482419.2388 0 280887.6937 286331.8512 211134.4784 273063.5719 456998.262 628511.6925 454183.3418 226610.6047 360212.9096 574825.1433 382277.8147 416175.1353 533305.4934 554451.734 538339.2831 457824.5089 502749.6188 310297.2514 477996.5497 575493.263 549233.5332 562159.274 799537.5992 891614.7431 473951.7976 485539.1794 0 0 0 0 68115.93302 68489.21262 549518.0886 54761.43119 411148.0073 367932.8343 670055.1612 399210.6954 490390.6001 920467.235 735116.0986 701476.8198 591986.2782 918154.1741 647075.1359 373538.391 546050.4059 590838.4434 771705.1345 1299329.909 54689.74454 47683.54098 613316.238 744254.2377 538020.2286 358520.674 602001.2002 838343.6024 693312.177 545053.1556 503251.3548 598685.7986 750085.0347 405009.6788 586969.9094 608440.2733 500024.183 352655.5183 246417.5994 523547.5847 295157.3105 452082.7813 0 0 0 148077.2113 0 0 141320.3191 164038.2833 736344.565 173826.3187 444665.7944 381529.4916 648276.4039 401006.7045 966716.2733 880517.8622 859499.8058 556165.8514 419031.154 478281.5284 251540.7995 305004.6489 252641.2427 822417.7315 969468.3104 199557.2154 155229.5346 613941.1637 588565.5603 399219.4599 666044.0461 555972.5956 989782.098 589195.8716 687098.8954 562653.6721 1083105.517 898829.5939 489617.8401 401376.8637 428126.8132 738361.4867 442105.5266 53760.94102 306533.9714 0 0 91351.98423 306056.0349 C05921 Biotinyl-5-AMP M+Na Unique InChIKey=UTQCSTJVMLODHM-CFYKWCKVSA-N 596.1313 207.8 4 596.1409_199.7 0 0 0 0 447752.7365 536198.6726 0 0 252615.6882 411032.0276 346680.5695 0 98422.77512 402630.2021 0 317781.2261 137215.8799 0 90104.15209 0 299179.0949 552395.4346 199459.7034 198968.9715 529221.7314 483356.8998 0 476085.65 444761.6866 267199.2996 436953.5356 347550.4439 379315.8703 96202.40917 373308.3203 343723.1269 293970.6156 235067.4558 223615.8492 310931.8621 348665.6843 279341.9769 296815.0006 610365.4207 221279.3259 179522.9054 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 525247.187 0 0 0 0 226877.3315 0 0 0 441686.206 0 0 385545.4694 321512.5427 267407.6261 0 0 343142.2314 0 210980.4035 295823.9345 283233.4857 224513.8225 199744.6792 215404.8968 81689.51866 238618.0011 309345.7392 238270.6783 265558.7409 559069.1201 648456.0527 185880.2528 197156.0741 0 0 0 0 52589.17231 70407.22682 460218.4992 0 120372.8964 131253.7853 322909.7783 123777.1192 591661.2891 620562.318 368435.0208 396307.9419 403396.9608 629631.543 365172.9022 262973.8437 213698.0406 723490.7348 514898.5597 508000.2249 52879.82506 71210.28103 187118.9291 247792.8143 289099.8741 339327.7756 129316.8714 320876.8615 247842.0551 378304.9867 322518.1655 195208.2957 243685.0103 99574.12278 148181.7054 421874.1477 407720.2346 442813.3732 191503.3407 386832.8937 338658.5637 171036.3639 0 0 0 0 0 0 181294.0919 112753.2881 273209.7756 0 150183.9262 166471.1542 362558.3751 362385.6346 400353.7988 0 329083.0372 503352.1877 181618.1233 244999.8773 0 235344.4263 0 458789.7116 428131.4168 134357.2918 128640.2672 197505.3885 330163.5233 241925.4394 397971.0379 475767.0438 178146.7254 174443.5292 247151.9838 466615.0856 0 542088.3893 289002.2336 566006.0863 309965.1813 308661.3336 216485.6811 147314.2601 246833.9582 0 0 0 151795.5036 C12625;C16197;C16231 Biochanin A 7-O-(6-O-malonyl-beta-D-glucoside);Biochanin A 7-O-beta-D-glucoside 6-O-malonate;Malonylglycitin;(-)-Maackiain-3-O-glucosyl-6-O-malonate M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple InChIKey=VRCBYTZZZFFKEN-UHFFFAOYNA-N;InChIKey=OWMHCYFEIJPHFB-GOZZSVHWSA-N;NA 596.1409 199.7 4;4;4 596.1915_24.6 265118.5974 0 0 0 0 0 0 250175.2731 0 202037.7487 0 0 2441127.523 212634.5822 0 0 0 0 259000.863 0 0 0 181567.3364 0 0 0 0 0 155151.8242 0 0 40179.34712 0 0 0 0 0 0 0 0 0 0 202898.8327 584370.5716 0 0 0 0 0 0 0 0 96079.72691 98628.4483 385528.5958 467113.1644 662769.6595 277212.5557 364336.3963 0 447115.8473 150688.1772 0 0 161844.9256 0 0 843953.4563 0 0 160471.655 0 0 703852.4617 187721.0895 0 3426282.229 0 0 383486.688 0 0 0 0 0 0 0 0 574654.4901 0 0 0 0 0 0 0 0 0 0 0 393327.3272 179081.916 0 0 0 0 0 0 0 0 0 0 0 0 0 286587.9241 0 0 0 0 131775.6814 104802.8436 0 131276.0764 0 0 0 0 0 0 0 0 0 0 0 0 0 233341.5207 0 0 175939.1269 148622.92 0 0 0 0 0 0 231781.2477 210841.8173 168726.5544 528370.9205 126819.4913 136684.791 198520.976 134055.473 0 0 3362357.56 0 194199.3775 3145546.862 0 1198354.997 0 196811.9677 0 86106.05205 171562.8281 0 0 473741.547 124339.6182 0 1919206.196 342692.8747 0 0 0 0 0 0 0 0 0 184100.4406 207163.067 0 0 0 0 - - - - - 596.1915 24.6 4 596.2218_23.6 0 0 0 0 0 0 0 0 487167.5989 0 189441.7231 0 0 0 0 163163.7814 0 115553.2388 0 0 0 59084.80348 0 0 0 0 934267.7177 0 0 0 270243.4501 0 0 396775.1287 0 0 0 0 0 146706.6726 154958.8056 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136599.1752 0 1323446.306 0 0 0 262611.9846 862915.1023 0 178490.4499 0 342880.5 73757.94786 0 0 726283.4757 250126.112 0 821648.8164 0 0 0 633361.513 0 421245.7602 97984.83667 0 383255.931 0 248929.3554 0 0 413241.7314 0 0 0 0 0 0 0 0 0 0 193800.0704 104833.7877 0 1175555.265 173189.4572 384382.4397 132298.501 1021519.648 0 16892.37271 297094.7013 0 161771.7651 841021.481 471497.7828 151778.1165 0 0 0 0 491702.0922 62292.27174 0 226801.7625 0 204477.7562 0 0 376870.4389 61097.12071 98553.89865 298328.6611 764104.6545 29688.17133 0 203958.4582 0 629169.2777 0 0 0 0 0 0 0 0 0 0 404049.5926 397060.8699 0 0 130349.1227 0 0 0 0 529098.0107 0 613414.9809 0 113130.9615 388529.3233 0 237080.0614 0 0 368913.5001 0 1597360.813 1335662.496 82968.26861 165101.3799 252852.1058 60759.87279 757480.4614 341256.5866 54439.49506 322004.9581 97269.31804 651496.9916 86450.84556 0 0 0 0 0 0 0 C12432 Carminomycin M+2ACN+H Unique NA 596.2218 23.6 4 596.3426_66.1 0 0 0 309353.3259 0 0 0 0 0 0 0 0 1918593.512 0 0 0 0 0 827604.3893 0 0 0 0 0 0 0 0 2167249.955 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100813.9323 144554.5561 0 0 0 0 0 0 1089877.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1911166.233 0 226061.5696 0 0 361117.5348 0 0 0 0 0 0 0 0 535191.7087 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 552314.8815 426598.346 641950.6976 0 0 1776366.113 2162375.268 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 873871.1549 1155895.704 0 0 0 1526006.397 1414076.605 0 0 0 0 0 0 0 0 0 168569 0 0 376332.7767 0 0 0 0 0 0 0 501568.8001 0 0 0 568550.4939 0 0 0 0 0 0 555453.4754 603337.6927 0 0 1388523.39 0 0 0 0 0 721310.9837 0 1001209.867 0 0 0 0 0 0 0 0 0 425478.2143 464054.344 0 0 C16771 Oscillatoxin A M+NH4 Unique NA 596.3426 66.1 4 596.3642_65.5 989264.7701 0 0 0 530643.7679 121381.2109 2370170.092 158738.0986 939936.6797 1837968.747 545863.6862 630228.3441 908385.3651 1473098.684 556569.5374 1409831.299 444716.5116 303973.2658 3277492.221 1890912.863 1265614.255 1862754.02 481382.3051 1268963.962 111292.1899 1228635.369 2416583.941 1010035.015 1435351.576 0 1126329.944 1425783.167 981382.2869 667209.9028 2085134.965 0 841446.9723 1894020.878 1167258.948 0 607434.4533 1824993.548 2180393.139 558359.5096 414785.6412 685683.1184 0 0 0 621365.3705 0 0 514451.4601 516829.5699 1384636.45 966124.2544 1077813.574 444280.1101 792486.1667 880675.0629 1085407.527 978963.4121 1281617.082 763992.776 724223.1309 1106412.391 1090789.37 1084460.768 811905.2395 1459380.448 1672903.086 732194.3998 681405.1308 615990.6942 637953.6464 1679326.018 1026382.266 1126757.877 698846.5299 483638.4528 885420.8787 1058465.017 418085.7593 1168764.832 2373135.065 1438451.879 651894.0034 703460.7936 1208549.621 751589.7747 501864.5402 960211.81 437310.6252 437482.1746 1170682.048 0 4125860.534 1733786.77 0 0 140328.9861 478870.4472 2223504.004 0 2055366.604 593602.226 1258447.78 1720526.071 0 62376.46474 1311912.535 1039835.183 99661.37373 1958129.416 0 1399969.066 1437621.563 2242217.119 1826120.542 1536260.443 55373.01578 124282.4433 1077473.146 0 744163.5997 1277346.819 286126.0099 0 0 1759415.134 918607.3607 0 0 0 686655.6367 495808.5203 0 1084440.513 0 144006.6112 349268.8051 618655.2794 0 0 338908.2109 204919.9435 0 564678.906 98927.97142 0 564074.1951 823492.4127 1233958.606 1095557.294 1882466.556 111485.4645 0 0 0 401398.7155 967986.2212 284934.7923 918556.952 128806.1447 883865.8486 1528316.184 1898489.102 147128.105 13869.3571 1664688.116 998043.4237 0 576511.342 850011.6669 0 2074881.754 1154555.804 2751151.389 0 1806616.144 1757947.462 1306449.183 1560643.23 1054686.816 1491986.539 160764.1291 491840.357 1008036.741 2678646.371 0 643401.5807 C07051 Indinavir M+H-H2O Unique InChIKey=CBVCZFGXHXORBI-PXQQMZJSSA-N 596.3642 65.5 4 596.3702_62.9 10229545.94 15723969.08 25818473.87 23189625.45 5778100.462 6204376.611 4519466.903 5650893.947 3552592.413 8239133.579 6125075.731 6511662.314 3099960.72 4572349.232 5204253.699 4713415.183 1630399.991 6653841.086 8053576.674 6269587.36 4328777.814 7239432.42 2322138.863 5380092.483 4383495.025 6282609.896 5800162.247 2693545.106 4534867.012 5723338.535 4161266.887 5707212.298 6345532.503 4378488.605 5769762.441 4976582.397 3877159.855 7045653.095 4675865.382 7724891.288 7192660.948 5224863.228 6144760.451 6174028.636 4769844.816 4533468.111 25257241.1 17272915.54 1061546.945 0 24097284.29 25202023.08 4212895.82 4972862.131 8694344.862 6997733.816 6886229.167 10841731.52 5117335.136 6651854.968 6671922.563 10993155.08 10498297.45 8820341.066 11085828.35 7523966.702 4021762.336 5584148.15 4846666.55 6855697.135 7189721.666 6907106.565 2609880.791 2310697.766 5477543.04 8645345.634 4141772.989 0 6030143.696 3338705.029 8002697.036 8235421.664 6201194.988 3478177.845 7016253.258 6143698.207 6096737.316 7160774.666 7111266.045 6350594.422 3885383.52 6887485.361 3726914.139 4188083.887 21457577.75 18402629.73 0 2020592.602 12826337.11 15278977.73 3708126.591 3862536.772 6683535.625 7535354.451 2338633.759 6763481.042 4228818.889 6338033.019 4940725.356 4598026.104 10929481.9 5602928.852 11024173.2 5381574.049 7052937.846 11824799.04 4177592.497 5754712.37 6131584.098 6492560.097 3273177.924 4825707.039 5142177.908 5341532.792 4621643.177 5412957.446 6672766.63 5442965.832 7323095.196 5592440.516 6095201.368 6196479.265 6172356.091 7032112.546 5438386.948 5594166.485 4176862.031 4900315.364 42960278.14 5755204.735 4205078.726 4124822.752 11440461.04 9677788.11 2080727.885 3755685.874 7411354.789 7596664.012 4783004.33 4634413.432 5259476.497 4914882.069 5083711.416 5217845.847 5544201.247 4641168.019 5686655.801 5687236.266 5047223.916 4406857.771 5191700.559 5482220.891 26859308.41 29347521.45 35754335.32 5722350.522 5234875.211 4871947.121 4535966.166 5543998.377 4794090.02 5552165.875 4607878.649 5323053.367 4958331.182 5276514.738 6938038.628 8728282.74 5737392.27 5118787.326 5180239.163 5022093.544 4347809.774 4985882.393 5997811.256 5035074.953 5103471.213 8728604.234 7394572.873 3938244.076 4858341.801 - - - - - 596.3702 62.9 4 596.4077_30.5 0 0 0 0 0 0 0 1169058.011 0 5314493.7 1558849.97 1834141.099 1997423.313 0 0 0 0 0 1617332.024 1090042.413 1523895.682 0 1356876.879 2302999.848 0 0 2101600.994 5076885.893 0 38108884.36 0 1658170.18 1656754.329 0 0 20594370.45 2190925.945 1359101.134 1063661.918 1588373.311 0 0 1246250.417 0 0 0 0 0 0 0 0 0 0 0 1643322.956 665934.2764 10893273.22 9009044.237 2204631.889 349120.7831 1424549.453 9953896.811 5211041.968 0 16778904.47 2256612.49 0 0 0 1265721.855 3322945.732 3198141.546 0 0 14144908.7 2874525.344 5616068.15 4736773.26 18466036.36 0 847013.5348 0 2256438.673 0 2208628.388 0 0 588587.9671 790378.097 3245085.296 0 2048977.55 0 0 0 0 0 0 0 0 0 0 12359513.45 2361268.325 0 13145576.53 3374766.839 3322706.019 4021128.297 2220231.876 2226140.026 1394035.962 9745981.279 1696072.751 3901968.74 2014403.999 2152796.648 4039828.104 2851336.716 2676512.266 0 0 1520444.244 1877606.177 2819303.349 0 7833230.047 0 2863309.592 0 1120275.843 2298987.467 1875998.421 2587498.93 0 2109934.185 643966.2035 1941677.579 23291658.66 3040921.847 0 0 0 0 0 0 173721.7946 0 0 0 5952079.132 1228738.247 1258725.297 1152606.64 4783255.701 914847.6552 10964015.7 32285580.85 2618554.19 1626641.149 3416831.332 2080325.618 0 689300.1573 2019541.029 2070675.808 3959333.998 0 0 1762373.43 11242081.77 2028710.616 5673757.952 2275077.039 4178121.435 2304981.065 2087571.388 3151222.344 2044724.752 2055345.981 2314294.939 1657350.545 3567268.748 0 1105888.778 0 0 2653873.433 0 0 0 - - - - - 596.4077 30.5 4 596.4155_27.8 0 0 0 0 0 0 2838307.597 3656810.945 4360823.156 3691602.91 3480082.141 4004545.051 4608016.267 4310375.557 3825529.206 3412212.858 4014829.399 3228598.663 4299399.13 3452100.005 3495215.902 4217671.04 2450555.518 5138038.541 0 0 3631854.591 5748727.73 3070627.718 70613829.62 1859137.788 4179430.809 3568075.463 4190709.484 4898916.423 40585372.16 3566503.226 2786478.045 2839197.572 4737472.503 0 0 2995798.697 4559938 0 0 0 0 0 0 0 0 0 0 7452784.436 1639790.136 0 5147890.386 10689190.4 4517268.198 3653853.033 4242899.995 12497423.52 7080625.164 8781499.579 13368482.31 0 4783080.816 9809947.797 1160860.006 15764910.81 11671903.96 0 0 6986175.303 10967028.5 11151851.41 8205036.557 1285695.306 9110610.825 6701459.368 0 13239670.29 10541293.15 12100863.75 4018583.163 4129610.367 0 4272255.904 7811489.114 10890515.98 8639615.068 0 0 0 0 0 0 0 0 0 0 2560607.773 8372267.938 0 0 8133670.408 17940137.98 22628883.88 5633559.472 4355611.213 2742944.011 5685717.054 13827785.66 16075858.8 5144081.304 11742723.59 19039404.65 9896961.683 6103666.678 0 0 4915129.954 7522456.813 1758153.354 0 1667401.484 9088235.504 8119785.87 1011541.927 2648542.272 3656364.012 6342325.723 12919031.2 7715908.062 0 0 2846589.35 0 7647509.247 0 0 0 0 0 0 0 0 0 0 4147724.612 2939227.413 2777733.99 2270585.289 4365565.866 2348407.416 55505533.63 71277685.18 5015295.483 3174796.786 5826388.289 3434676.128 0 966796.6693 3952727.713 4017538.014 6480099.62 0 0 4736448.199 3078222.129 4494742.228 3283907.133 3994952.61 4808839.956 4597252.499 3747493.025 7343066.081 4507273.109 3928034.76 4855459.926 4407310.325 4448248.569 0 1865611.97 0 0 0 0 0 0 C08886;C17074 Asparagoside A;(25S)-5beta-Spirostan-3beta-ol 3-O-beta-D-glucoside;Timosaponin A-I M+NH4;M+NH4 Multiple NA;NA 596.4155 27.8 4;4 596.4947_25.1 3009086.545 2455451.938 2010938.194 2004293.324 0 0 0 0 0 0 0 0 0 0 0 0 0 0 445142.2236 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4033904.531 1475705.977 2946515.069 2787056.707 3199986.206 2710544.699 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2723145.1 0 2328193.548 1637183.022 1963072.328 2473529.411 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2499576.385 2690916.692 1436162.824 1355872.647 1579131.286 2493993.057 0 0 0 0 613239.2148 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1278135.423 0 0 0 0 0 0 0 2224062.269 1616467.168 2001777.567 5759356.236 - - - - - 596.4947 25.1 4 596.5329_56.6 0 2561658.981 2580690.324 1770298.381 5548658.499 0 0 805594.1516 0 0 506366.2854 0 0 1680027.429 0 538890.7101 0 0 0 0 0 1567912.817 0 1546061.008 2529772.26 0 0 488956.4685 377500.9969 0 0 0 0 0 0 0 1182004.298 0 0 0 1129276.543 503223.7708 0 0 0 0 1937380.047 2129159.561 4144592.289 1945216.599 2032856.402 2157580.636 570995.4744 613554.2298 0 616267.1201 0 803153.7629 0 0 952744.6206 1567381.704 0 0 662380.3752 0 0 1285103.55 844120.9667 0 1003531.754 708756.7558 561507.2765 557895.4703 658289.593 786370.4636 1219002.1 0 0 0 0 1253924.222 0 3653795.808 0 1564561.811 0 995799.8783 0 805388.3691 0 0 1551019.728 617504.2248 2026137.132 10073469.7 2067973.158 4003866.343 4667236.549 5451751.242 0 0 0 0 1854613.206 0 0 0 0 443530.2692 0 3176432.64 0 0 0 0 0 0 2935653.806 0 0 0 0 0 1671571.643 0 0 0 5315596.472 0 4401392.301 0 2041649.401 0 1718136.636 0 3263045.259 0 0 0 0 0 3744663.95 4314887.084 3886929.666 3771473.4 4662169.265 4445112.968 0 0 0 0 0 0 0 0 0 0 0 0 0 2274939.318 0 0 0 0 0 0 0 0 1124350.383 0 1131136.923 1041494.577 5024237.166 4101945.982 0 0 3213585.7 0 0 0 1833736.497 0 0 0 0 4676631.097 3905585.736 4027651.342 0 - - - - - 596.5329 56.6 4 596.6164_24.9 0 0 0 0 0 0 0 288156.9184 0 0 0 0 0 196625.8094 0 0 0 0 402926.0859 0 0 155096.4367 0 178791.1514 0 0 0 220184.6253 0 400740.853 325349.0249 116943.9955 0 0 74515.64922 946951.038 0 0 0 298199.2238 197913.2314 0 0 0 0 0 0 0 0 0 0 0 0 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11128761.55 9899510.749 3913150.053 12064409.93 6096522.059 9180187.088 4337435.155 6664076.863 8216072.859 6698523.423 7808740.918 13235173.72 9045966.607 6951001.407 6705475.573 7128945.25 8571662.018 7578534.631 8362350.266 7629726.119 7895062.632 9224547.127 6021192.458 12369748.33 6706606.419 14421596.75 10291928.86 9530902.125 7160904.994 5992991.654 8967642.814 17153370.13 12589367.3 3476031.299 3770984.783 2257797.486 2103974.558 0 2600289.655 2146222.268 3170321.085 6509986.095 5247432.781 8457196.869 5284356.762 8749333.406 7906449.994 7454149.371 8840162.206 12863977.97 14328918.63 9312076.341 7219715.962 8711655.408 8609510.978 6504397.33 9093044.333 15666693.54 6193305.701 12295849.72 6410419.905 6766787.329 11529611.93 6160282.85 10542379.64 5362817.198 6468627.056 11029525.65 10108270.85 9239867.459 8113123.55 9932089.282 8458237.842 7913464.636 11134139.79 9191824.752 5413870.932 6192156.531 4630639.533 4863702.002 1884713.468 1875482.473 3340906.665 2309476.68 - - - - - 596.7544 59.1 4 596.7609_67 0 0 0 1882419.104 2493791.51 1982759.313 3109144.083 4144687.278 3261097.538 3897287.659 3863231.839 2358628.275 2277551.108 3671099.126 2484606.017 3942685.946 3624564.325 2416200.689 3854333.942 2701440.222 2655793.587 6000616.997 1994829.229 3141063.4 2866805.823 2602035.378 2875257.776 2192300.747 3008320.881 3670144.306 3620113.009 3773532.53 2422501.421 4413279.711 3570498.219 3131887.381 1982208.143 4022068.662 3363242.669 3599462.567 4592972.692 4308718.77 4618133.323 3405497.357 2645146.089 3020748.093 3063096.166 0 0 0 418275.9347 2751459.944 2652144.025 2329893.952 2629841.127 3321602.774 2559798.36 4019298.388 4212941.632 2619438.128 3649600.368 3969347.796 4663636.946 3440264.373 3904420.408 3233327.678 3257252.482 3195741.857 3037509.581 2716441.047 3802272.989 4240582.934 2620227.95 2495011.96 3870403.349 4181938.257 4298087.269 3423830.454 2868739.71 5214175.202 3126016.226 3078309.739 3302256.384 3499124.263 4572456.838 3228749.975 3256436.734 3465905.549 3172244.637 3958101.349 3874580.459 2456452.712 2290271.071 2281585.154 306457.0962 0 0 0 1744288.912 1747746.698 1936082.517 2881586.656 4497715.782 3707613.404 3952642.305 3532795.55 3203832.007 4810570.999 4640027.943 1767616.21 5769733.958 2046343.934 4807884.7 2798514.246 2841273.219 3658870.753 4044425.941 4395330.246 3702696.058 4388723.269 2771683.942 2522122.674 3174231.38 3751003.925 3605230.923 2855181.358 3851919.207 3419382.192 4151667.409 2419251.025 4223169.055 2266346.129 3465287.606 3346864.629 3108781.547 2149480.485 2838961.204 2866795.509 3833876.513 3255976.223 1908532.974 1798719.783 0 1095131.713 0 2158604.974 1894584.77 1617595.671 2863369.236 2334364.82 4219665.543 3712510.245 3503548.275 3008941.782 3112180.576 3846929.17 4931409.644 5016787.703 2422754.293 3115702.647 4049168.335 3193103.6 0 4068112.299 0 3000177.711 3216788.288 2705787.196 2856973.565 4235716.974 3032695.035 3804207.905 3372464.486 3451519.533 3444930.106 3528916.052 3988459.097 3718549.445 4153895.097 2600042.871 3198897.193 4402782.508 4041924.98 2580832.321 3716681.468 2888378.836 2149443.327 821430.6957 885392.5194 1716567.388 1611237.524 - - - - - 596.7609 67 4 596.8646_65.6 14429144.46 8156152.802 6738093.756 6709720.573 12005344.57 12724654.98 12654173.22 12122895.19 12834415.19 13648495.1 12677562.36 8592899.234 11343956.31 10844469.64 9206894.31 14016769.44 9804179.613 12297809.84 8614878.819 12509527.45 9098107.431 16482992.93 9432553.198 12999887.15 11686685.52 13524686.88 13261736.48 9822589.181 14003054.36 13359305.82 16248845.74 8984820.588 13171098.2 11991268.67 9272186.131 11005024.69 7393116.313 8297141.792 11451422.12 10905356.87 13074487.73 18693630.54 15054947.55 14504226.71 11677230.43 9600391.513 6024656.025 5567399.124 5170780.868 7622384.62 6817123.431 7299644.805 9072089.481 7764927.29 10724305.51 12340823.93 12964133.16 14733372.57 18480995.66 15323146.48 16785682.28 13388284.77 12972791.43 12728921.11 14751789.47 14463469.26 12656785.74 12002321.39 10873951.86 12659348.24 12541984.38 11668884.37 6585338.173 5125721.451 12939927.19 9556874.175 13295440.35 11077264.48 11118442.36 13632674.5 14067680.18 11123274.41 11471443.14 11710437.52 13219031.81 10057290.71 13146555.97 12073981.76 9158279.25 12375615.95 12258433.12 15963767.31 9173249.105 8272633.974 5173321.809 6407295.012 5834897.112 7004978.263 6761098.081 6740120.832 5826572.435 9593479.721 11938054.12 15598041.76 11718578.51 15027168.88 12275023.01 14804139.46 9922746.147 8293443.871 12220931.7 10144696.74 12915997.38 12633121.29 12510993.52 11951827.03 14494050.13 13555407.45 11150601.72 15236779.91 8590091.009 8657049.386 9257740.328 12282960.2 11966364.05 10992356.29 17061726.12 11989405.58 11838331.37 11686416.8 11822669.77 12120440.75 10940901.04 13347056.79 12269653.79 13204895.93 12136446.83 12863921.25 11703894.55 13518754.84 8058841.608 7020120.913 6287887.01 6195911.361 5703032.888 5517780.121 6979513.222 6495580.518 8444128.404 10387279.36 14451911.67 15890233.76 10189997.93 11378941.89 12969136.54 12204924.63 13173906.75 13836012.84 11719409.75 12610550.78 14846606.24 11634942.62 14102153.2 13306705.16 10377555.87 7917032.69 12561313.01 10238929.82 9240914.523 15616055.06 14166313.61 14455886.01 8646778.026 10548597.41 14584178.53 13077756.43 9302822.216 9948558.61 15103884.99 10683607.35 6633105.31 13428902.32 15109946.46 12867048.74 13760885.24 10604678.31 12154832.27 7306682.662 6848954.247 5700493.702 9030502.415 - - - - - 596.8646 65.6 4 596.9116_27.8 0 0 0 0 0 0 0 1732755.79 2433856.5 0 2559992.907 0 2496548.522 3045513.315 1495660.623 1980496.05 2278421.147 2118600.038 2239814.911 1996157.844 1757003.578 1505702.009 1903138.968 3703738.966 0 0 2333804.267 3766306.724 1895668.063 35793993.61 3316158.092 2742028.084 4337378.167 1263752.362 2646573.709 31898277.34 0 1925303.592 0 1968407.926 2478351.797 1733199.354 1477427.035 2065382.012 0 0 0 0 0 0 0 0 0 0 7453919.877 0 4831406.994 5907575.243 3911941.97 4252076.47 5259949.152 3591917.6 9258420.263 0 5598618.671 3370357.589 8899663.505 4031307.809 8689824.646 1890076.388 11900550.81 6854287.599 0 0 6157780.859 7227191.885 7428655.501 0 0 0 7111255.67 2984596.136 9564410.249 0 0 2428843.298 6464955.91 0 6726366.665 0 0 10203343.25 0 0 0 0 0 0 0 0 0 0 0 6991046.464 0 3828621.344 5598642.469 12721990.17 16954653.55 7622951.806 0 0 6535476.7 9049892.157 0 6252585.39 8351420.957 11829868.91 2330979.38 4167825.922 0 0 0 0 3034331.736 0 4489399.881 3848637.357 3815912.369 0 5453199.99 3667401.766 13538585.24 10608136.77 5234580.655 0 4096634.584 0 6605566.02 5664465.699 0 0 0 0 0 0 0 0 0 0 2809167.251 1485707.772 1870154.193 1564356.345 0 1246932.095 34894799.11 30692316.24 2604846.659 2408231.677 3617490.476 0 0 1041499.871 3470754.696 3242568.292 3586086.227 0 0 2602757.132 2393844.951 3798997.126 2786373.581 3212453.379 3379143.262 3419007.503 2644741.308 3989783.573 2296171.992 2808471.575 3286324.761 2969819.04 3008868.874 1864249.179 0 0 1449607.812 0 0 0 0 - - - - - 596.9116 27.8 4 596.9564_60.4 0 483152.0257 883798.2007 1084857.735 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2132049.058 0 1804007.008 154291.018 298520.1789 417098.2641 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1573238.28 1434123.653 134882.492 578523.8284 778042.4068 687141.546 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 643860.052 613730.2409 625229.5712 357675.3843 990048.1531 601328.0581 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 785145.5879 717497.8208 533430.678 0 - - - - - 596.9564 60.4 4 597.0893_24.7 0 0 0 0 0 0 0 1195216.253 1141039.01 763965.1579 910838.2804 885732.6888 2072562.392 1590883.985 1069212.42 1041967.196 1801497.106 598224.962 1487227.9 1488634.207 858790.5026 850721.2932 0 1758618.854 0 0 0 2902141.001 0 0 2215788.562 1256638.862 0 725075.2682 1626142.665 0 607922.5092 763181.3256 393705.072 1583190.622 1142226.237 383368.9802 919658.5258 683595.1243 1588170.417 1739684.876 0 0 0 0 0 0 0 0 1524122.366 346882.3696 0 1175865.985 974916.8587 248745.9585 2307733.261 1363686.374 2066128.564 674156.6491 525504.6299 2503065.062 0 937291.7219 930736.5171 445212.012 3200430.346 2629983.524 0 0 843651.9991 1932337.034 1263909.329 317730.0889 1398167.966 0 1242367.956 775675.9186 2442684.703 869715.1958 1911494.227 1313175.479 2072966.546 0 1514709.012 859216.8138 1397032.142 992970.6404 0 0 0 0 0 0 0 0 0 0 852945.5088 2721240.684 0 0 1377769.074 2481092.927 4022114.233 0 2082300.983 155422.9058 850888.6851 1210076.539 1842148.865 764778.5696 2414741.741 1720517.773 2086325.714 721451.7293 0 0 1309834.838 2750632.459 1117007.448 371879.6098 1319505.6 643666.2135 1315174.526 1493383.369 1215388.043 549214.7217 1511288.137 1100907.853 448555.85 557589.6515 793401.6369 0 0 1480430.413 0 0 0 0 0 0 4856022.18 3576749.219 0 0 891886.1312 508623.8513 628714.5692 447277.5603 951225.026 662036.955 2967128.307 3507929.235 1038752.442 528341.9147 1060694.25 784507.3227 0 0 0 820214.8692 965300.0875 0 0 963818.895 649932.1355 1250269.64 1107977.746 849454.1984 810588.3627 813838.5597 587266.4241 1268660.461 745523.0911 938588.314 707866.6352 1118212.587 948682.5375 480488.4834 353375.7898 0 0 3409496.068 2810842.237 0 0 C19700 4-O-Demethylrebeccamycin M+ACN+H Unique NA 597.0893 24.7 4 597.2523_23.2 0 0 0 0 0 0 0 0 178188.0723 0 0 0 180233.2519 0 118175.3636 46504.51793 70718.40994 0 667308.8272 0 0 350773.0632 0 199595.3757 0 0 0 57729.16948 0 0 362195.1044 139171.3156 0 0 236928.5879 0 569748.2635 76584.82245 186477.4177 343531.6198 115151.181 166172.2728 136073.2396 115758.3331 0 0 0 0 0 0 0 0 0 0 402570.1117 0 0 0 0 0 0 41914.63281 185772.7045 0 0 269657.2951 588197.826 412317.5571 314129.9506 0 449117.3312 992231.6398 0 0 358470.4269 854829.8546 720891.3687 0 224281.9276 0 75289.36116 379821.9739 0 65054.52644 217214.2698 0 249794.5569 0 0 0 669331.2455 108313.661 0 0 0 0 0 0 0 0 0 0 272894.0144 74007.52726 258248.6288 65924.19158 158562.5222 316370.9023 175216.9547 0 0 101905.3977 264280.5182 0 0 79257.06545 119531.4519 0 0 552123.7227 0 0 0 63459.60692 134819.6104 121557.9673 271774.3345 827627.3834 318715.7515 54787.7694 72770.995 177403.4002 68700.49566 1712844.731 77143.03794 602568.1672 0 104919.9857 124199.1025 118934.8094 0 0 0 0 0 0 0 0 0 0 0 0 108067.1211 0 86670.73907 0 0 0 455161.0542 0 288167.2032 32791.04214 0 0 595930.7596 299042.4169 0 0 0 1133444.491 0 0 134713.6429 43795.12841 458364.4573 336721.7027 0 91372.4625 136318.8849 264076.8894 84939.10284 379640.1528 595786.3091 0 0 0 0 0 0 0 0 - - - - - 597.2523 23.2 4 597.3676_65.3 1696900.795 0 0 2039735.044 1498437.999 1166191.684 1716695.649 1461583.357 1007037 2088510.702 1055157.767 1771079.072 8168504.308 1135404.645 911575.0124 1037484.86 1313641.208 1801329.549 1408738.388 779953.7152 2187636.752 2320378.77 1501740.581 5184419.478 869333.4539 967086.4789 903341.8578 1135654.785 2115052.515 0 1199173.898 1908342.252 1535270.008 2184306.21 1127118.9 2064404.551 2971173.442 1877709.658 1318370.071 1832567.273 1466333.19 1793729.484 1780151.352 851587.3194 1723843.698 1193877.851 0 0 0 0 0 0 692646.3207 1499250.461 1767726.086 2771039.406 1668192.213 1492753.307 1175104.825 1118345.903 1279915.014 1677287.18 3297767.239 1794789.897 2242389.135 2498737.06 1257462.229 3519211.115 204886.8903 1440383.514 4984058.825 1781183.959 2783026.704 834736.0718 764707.2844 1287722.17 1195295.064 927347.9579 887003.1864 1011557.197 2077843.775 2053709.815 1145915.64 1374631.294 1280021.121 1024225.115 3747177.158 1171116.724 1090747.117 1061670.898 2737173.835 3697628.286 3839352.109 816878.9831 0 0 0 484072.246 0 0 1136989.656 709787.6858 760895.9399 1873401.478 1766618.457 2052579.255 1141529.206 839223.0476 0 1138864.225 1038252.311 3147261.134 2061574.986 5516336.943 1406519.773 1618199.715 1175635.433 1845602.054 1324119.097 1374842.787 2946393.133 706793.8389 1001529.705 1640272.374 1214136.112 1552359.209 1782476.728 1817484.586 2410468.652 1344673.723 1206773.356 1159452.909 2465566.218 1125137.017 1225519.399 2512527.29 850366.1604 1379140.744 2101939.414 1419908.005 1696529.661 1009953.913 7070973.242 0 0 0 0 600806.0835 863085.1829 789239.7192 1859901.723 801857.6292 2987398.563 2484974.229 1254769.058 1473189.763 0 0 1760675.984 1278619.091 1389652.855 807168.4388 1647254.031 2068467.304 2693198.718 1238283.523 3303816.035 1159141.256 862106.1242 1709499.092 3019031.082 1625719.135 2520945.915 1762865.615 1105412.495 1347135.895 951261.4286 1614904.588 1313909.143 941084.7114 805699.4389 1130828.473 2862887.844 883188.978 1464562.238 1309538.944 1421362.271 0 0 9993528.057 1112041.12 C05789 L-Urobilinogen;L-Stercobilinogen;Stercobilinogen M+H Unique InChIKey=VKGRRZVYCXLHII-UHFFFAOYSA-N 597.3676 65.3 3 597.4086_25.4 0 0 0 0 0 0 0 228362.0284 222394.5064 0 339154.2044 0 485548.9714 375146.2513 299103.9261 0 187427.5643 328820.5388 556816.0681 0 418911.7897 548430.6583 0 176049.7509 0 0 194176.0487 1395997.094 240519.9253 7058143.268 0 0 393222.8417 354425.7948 547598.2307 7692495.136 0 196251.2584 126293.0575 151701.8278 307060.8173 257562.1336 77969.57726 274024.2597 0 0 0 0 0 0 0 0 0 0 1488239.016 1068175.43 0 965047.7015 1183366.023 0 0 0 1116995.935 0 1455873.476 0 2361437.033 0 0 1034936.531 2698079.917 1455745.002 0 0 0 0 0 0 0 1048683.174 987278.7742 0 719998.4977 0 593471.7577 2373344.173 1466776.187 958395.6393 1303551.502 863074.2865 0 1204039.194 0 0 0 0 0 0 0 0 0 0 0 0 0 754453.3738 1749421.745 1396731.243 1659927.376 871291.441 888070.7705 0 2508610.048 719196.2428 0 1156322.944 882946.9753 1154508.474 938165.0559 0 0 0 0 1441870.587 784538.4658 259790.3972 0 0 0 0 703630.1076 0 425037.0481 0 627419.8624 396126.8392 0 1372089.563 7861673.762 1021557.625 0 0 0 0 0 0 0 0 0 0 602054.5662 735222.933 0 594874.9483 593286.0295 0 0 8619994.926 0 237540.342 908467.2739 0 0 0 0 0 0 0 0 0 0 0 0 715249.8893 0 0 491741.8478 476582.7738 0 281411.1146 723892.3245 3038224.247 400571.0587 280708.8906 290577.6779 0 0 0 0 0 0 C08587;C08590;C08591;C08603;C08605;C08611;C15860;C15874;C15981;C20331 beta-Carotene 56-epoxide;56-Epoxy-betabeta-carotene;Zeinoxanthin;3-Hydroxy-alpha-carotene;(3R6R)-betaepsilon-Caroten-3-ol;beta-Cryptoxanthin;Lycoxanthin;Citroxanthin;Mutatochrome;Rubixanthin;1-Hydroxytorulene;Myxocoxanthin;34-Dehydrorhodopin;34-Didehydrorhodopin;1-Hydroxy-34-didehydro-12-dihydrolycopene;alpha-Cryptoxanthin;(3R6R)-betaepsilon-Caroten-3-ol;beta-Carotene-1515-epoxide M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple NA;NA;NA;NA;InChIKey=GFPJSSAOISEBQL-FZKBJVJCSA-N;InChIKey=ABTRFGSPYXCGMR-AXXBKCDFSA-N;NA;NA;InChIKey=ORAKUVXRZWMARG-ARUPUTRQNA-N;NA 597.4086 25.4 4;4;4;4;4;4;4;4;4;4 597.4178_25.8 0 0 0 0 0 0 852023.9437 2223885.03 2555256.578 2136176.409 2246845.275 2930489.489 3096229.658 2023100.53 2879709.662 2510768.654 1676313.522 1340127.229 3174743.23 2490052.238 2164582.622 2432714.989 0 2835354.677 0 0 2114054.448 5387630.619 1543914.101 31277651.61 2408099.459 2124629.579 1865110.053 2578649.831 3189805.66 24469844.98 2657242.545 1834853.688 1572324.618 3143313.843 2345059.209 2397744.778 2385057.801 1967166.794 0 0 0 0 0 0 0 0 0 0 8113194.952 1134823.679 0 1425977.714 7919221.397 3087369.771 15891596.48 0 3751055.267 0 0 9713552.571 5216319.528 0 4686136.742 1201049.744 13345381.8 5763811.746 0 0 0 1349782.611 5841091.904 0 2951864.388 1992600.922 9087662.857 0 4901333.149 2219771.775 6911140.339 4391514.693 6463938.212 495699.9153 2631683.1 3932187.099 3158558.194 8414884.355 0 0 0 0 0 0 0 0 0 0 2110983.82 3831376.416 0 0 6846983.991 13572160.43 12545482.01 2824632.701 0 4416967.939 4318173.475 4469206.487 10347707.05 2503076.477 6877554.552 10090215.06 5309260.492 3346654.719 0 0 0 3043324.783 7366370.29 0 1727512.812 1988485.287 4781070.066 2507797.502 5310788.423 4363797.119 7503756.831 7779771.947 5028386.126 3139994.164 0 0 13953640.1 4769294.603 0 0 0 0 0 0 0 0 0 0 3495994.055 1283314.237 1604471.576 1060803.499 2670543.939 1580384.653 26175681.41 27655541.04 3847878.011 1787091.163 3173495.597 2325671.168 0 8912577.533 6925664.314 1790992.166 2676148.82 0 0 1866274.011 2155153.23 3077947.338 2349850.903 3352873.797 2413945.592 3528350.037 2337698.662 5931725.7 3634657.271 2145833.928 1263029.883 3235377.254 2197336.591 1900634.795 1243487.552 0 0 0 0 0 0 C09197;C10131 Geissoschizoline;(16alpha)-Curan-17-ol;Astrophylline 2M+H;2M+H Multiple NA;NA 597.4178 25.8 4;4 597.5833_23.5 0 0 0 0 0 0 0 0 371684.1589 118263.3647 186834.5019 226001.5361 0 449387.1671 0 0 0 0 1758325.476 117343.7569 0 355090.3585 0 271471.2431 0 0 0 0 0 0 160869.8424 175859.3402 0 93096.61651 0 0 0 0 0 0 460331.4917 0 0 0 0 0 0 0 0 0 0 0 0 0 183692.6865 0 0 0 297356.7738 0 0 0 2333538.194 0 0 625921.7929 0 0 1393415.584 0 262520.2922 910993.9166 0 0 0 0 0 0 0 0 0 0 28374.48615 0 0 528957.9329 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177235.8906 316449.0885 0 88277.73495 0 520807.0141 0 475398.26 0 0 0 0 0 184695.896 277245.5097 380797.234 241607.4242 0 0 0 188560.8757 0 0 644613.0156 0 0 0 513111.5423 0 122334.7465 230499.4726 2111599.74 0 0 216414.2975 209792.1009 117175.8906 155191.8305 0 0 0 0 0 0 0 0 0 0 0 0 0 1178279.262 0 0 0 0 0 0 0 0 0 0 0 211357.7974 82773.21587 0 0 235989.2563 96590.62724 491167.643 0 2020627.352 52596.0511 151297.2409 449705.5242 640889.8413 0 0 67993.62886 0 0 103471.7546 0 0 0 0 0 0 0 C16535;C16794 Nonadecanoic acid;Nonadecylic acid;Tuberculostearic acid 2M+H;2M+H Multiple InChIKey=ISYWECDDZWTKFF-UHFFFAOYSA-N;InChIKey=BEOUGZFCUMNGOU-UHFFFAOYSA-N 597.5833 23.5 4;4 597.7507_26.4 0 0 0 0 1614224.58 0 2009167.028 2695959.359 2298768.585 1923096.307 2873204.492 3187232.496 4247326.989 1978785.729 2862769.333 2898773.358 1482293.378 2629763.667 3059747.816 2399734.882 2192883.322 3429648.06 0 3804503.78 0 0 2248951.461 5046796.973 1554700.306 9959023.473 3592595.663 3166569.791 805825.5873 2575965.38 2286431.938 9002188.016 2465991.878 1269601.125 1740048.626 2872138.362 3639129.662 1952576.314 2521714.812 2691791.29 0 0 0 935373.0508 0 0 0 0 0 0 3528647.593 1237743.681 0 3288606.678 2808766.358 1747711.643 2182190.123 4008921.556 4267123.145 2020068.212 2153243.632 3671241.171 4076374.229 2854778.906 4531648.971 1223528.323 8300091.628 2482053.657 0 0 1461467.514 4057017.25 3921349.241 1728636.751 2274005.486 372913.6562 2811393.146 2036835.802 5720691.286 2727588.68 3779154.594 1890673.841 3482286.958 3312390.526 2470173.711 2171881.948 2606410.784 3502501.445 0 0 0 0 0 0 0 0 0 0 2811015.096 3518506.098 1474893.644 850273.9768 4265206.996 4934690.982 6658289.4 3652346.702 968610.7436 2055061.344 3046236.74 4611868.598 4853333.234 576913.0449 2779705.593 4704111.745 4505086.582 2853456.789 0 0 1050674.684 1549437.586 3008547.09 2422890.528 2122182.052 3235125.752 2652829.709 2959315.117 1847126.879 2126965.608 3996354.866 5058814.889 2212229.831 6844219.15 2352075.958 4315352.447 2929513.875 3225103.231 0 0 0 0 0 0 1048596.674 424847.5425 0 163006.4958 3175599.898 2049337.823 2492779.175 1303778.717 2764197.245 2209548.871 7198324.691 8998980.091 4334697.168 1422333.313 3118758.717 2536742.286 0 2535189.611 5042979.183 3661280.537 3707521.235 0 0 2592246.647 2380413.337 4845398.338 2605902.288 2687500.146 2988353.764 3299205.555 2106819.438 5732093.162 3549829.272 3521776.212 3598302.986 3813277.301 2499689.552 2483646.067 1370916.758 0 0 935782.396 528556.5516 0 0 - - - - - 597.7507 26.4 4 597.9169_40.4 785457.213 0 0 0 1795959.907 1941591.745 0 311955.3558 214768.4408 276477.9149 394275.2499 0 444016.0498 576966.3294 179742.2771 157317.9334 190566.0405 598507.4708 114330.3845 208587.9491 512913.3345 1179679.674 983468.2117 282029.2123 1929431.172 1861339.378 416554.6054 822236.8126 966303.0611 8085963.04 552951.3703 805323.9477 1202885.799 689213.5829 478647.27 4124653.679 215043.6247 189992.1667 614529.9396 271855.7176 330578.4944 315805.2955 435527.2965 283433.9063 1432343.748 1582796.775 0 918905.5795 641033.7118 1558340.222 2124553.51 2188275.078 3045572.549 3629331.23 827889.2546 0 0 5020954.946 240669.6341 0 534755.8788 0 224328.3082 0 0 0 798499.4774 1714209.761 0 1135951.009 1382255.757 0 3129446.918 3127979.35 0 1151602.368 566339.2051 0 0 0 0 0 0 0 0 3930072.851 785650.9036 572897.3439 1383595.476 0 0 0 3372733.397 3877842.132 2870579.007 3168511.24 0 2174819.087 1210894.271 2571812.485 2892222.754 0 0 0 0 0 599396.1348 1037679.961 922274.3239 0 0 0 0 221662.4833 0 2089450.574 236858.6397 669801.6037 615812.0373 0 0 2357754.91 0 0 3371249.51 2225444.401 0 0 400365.4831 290598.3705 0 0 2371410.581 1407571.05 675245.8116 0 0 3949008.808 1888607.528 0 2369344.671 4108239.349 1597460.462 1313898.097 2547443.316 2533483.775 543926.5281 1763451.268 811170.392 0 504623.7613 0 0 0 349685.8049 0 3499264.901 4133001.606 252108.8898 834651.3349 779327.885 299158.7601 0 0 0 891030.5983 343980.7636 1461904.909 1173201.062 2874771.214 31343.53362 97018.03363 128669.9076 0 2038034.324 2273631.679 528163.3605 223850.3191 969535.8081 225045.0837 812281.8217 458392.3969 439654.7464 248321.8025 1091792.901 2190064.322 0 4303310.019 4078184.067 1092464.945 734890.9029 - - - - - 597.9169 40.4 4 598.0838_26.2 0 0 0 0 0 0 2335843.181 2482788.885 1897847.027 1890970.704 2567023.56 2847419.436 4254002.313 3200263.657 3600108.693 2891023.294 2397929.063 2534674.869 3371211.013 2339309.566 2181598.369 2296901.81 0 3494622.724 0 0 3001196.869 4076502.637 1892707.847 10112125.8 2290678.292 2188896.913 0 3176731.922 2774037.745 10708549.74 2284491.746 1723035.619 1733926.424 2754989.562 2708793.394 2406873.307 2762321.692 2010435.669 0 0 0 0 0 0 0 0 0 0 4441824.854 1805655.366 7014756.675 3547795.167 2465434.126 2935784.002 3603546.223 2331238.005 4479170.161 868504.0995 3292971.085 5038958.725 3836238.039 2227716.815 3565245.586 903755.0746 8338164.573 3111453.999 0 0 2026459.454 3140443.419 5069318.787 728814.6942 4164275.163 2531631.169 4404009.499 3168803.666 5832172.108 1520894.998 3916783.643 3130877.148 2245657.595 1766133.905 3024324.353 2471536.271 2454695.84 2096194.544 0 0 0 0 0 0 0 0 0 0 2055314.528 4054548.406 1846746.759 1114194.359 3418710.742 5589363.107 7892165.989 1894865.89 2118163.979 1555537.516 3156276.953 2774147.531 2891839.784 1037445.357 1576325.001 4869352.554 3368764.949 3567583.15 0 0 2486283.053 3062475.385 3690246.276 1895940.372 3577539.498 3814474.745 2272340.513 1497304.643 2431066.631 2261467.29 7099768.134 4599885.247 2228769.892 7552604.423 1732612.707 3540434.234 4082143.948 3012615.482 0 0 0 0 0 0 1571737.736 0 0 0 3429723.866 1321624.787 2384847.71 2068164.567 2660351.628 1360916.693 10034389 10623363.84 3391885.959 2064640.665 2743891.224 2147923.613 0 2534406.657 3565262.039 3191231.076 4714874.693 0 0 2817262.346 2549370.703 4474988.852 2338881.4 3630965.08 3261846.955 3216385.713 2709154.701 4670474.762 3525258.692 3554537.836 2855881.514 3843900.258 2906085.866 1549144.183 1924839.761 0 0 3284335.328 839354.7684 0 0 C04674 3-D-Glucuronosyl-N26-disulfo-beta-D-glucosamine M+2ACN+H Unique NA 598.0838 26.2 4 598.4173_25.5 0 0 0 0 0 0 0 1090581.884 1633255.478 1306864.691 2263767.833 1188698.902 2166755.599 1790278.68 2001025.933 1689821.303 1696104.174 610205.227 1425714.551 1552613.873 1344785.05 1843910.138 0 2690589.434 0 0 1919788.55 3332239.181 1603445.297 12574550.43 2583814.02 1442527.145 461236.9254 1251667.007 1498916.892 11799979.06 1185720.768 1067497.298 776119.3185 1279391.582 1937962.2 1009411.794 1656072.153 1669567.36 0 0 0 0 0 0 0 0 0 0 2632729.714 722875.2745 0 2240570.838 3068735.668 1212599.411 3331782.697 3477688.809 2126756.644 1182953.416 1250526.976 3714457.123 6883426.702 0 3692470.585 1663577 5699891.072 2839689.023 0 0 1938488.648 1510865.849 3591409.686 0 295726.9344 717659.3779 2505173.934 2172431.471 6938799.387 3151300.156 2036329.921 2617695.08 1709515.633 1496076.91 2061582.94 1569785.36 1212682.884 3513038.547 0 0 0 0 0 0 0 0 0 0 2460028.38 2298101.131 0 2100398.966 2262167.987 4624513.738 7378116.676 1457397.963 1628947.051 0 2648484.068 2055865.417 4066265.376 2655108.345 1518317.37 2378333.773 1912019.416 4555287.51 0 0 1984605.721 2974257.356 2426401.92 1220721.227 1617698.125 2539446.382 2217913.608 1153142.764 1549027.105 1297735.727 6519439.729 4070190.688 1372678.222 3575711.719 0 3151621.094 3345028.853 3534933.346 0 0 0 0 0 0 0 0 0 0 1371457.816 900360.8761 1264534.366 1766354.737 1483369.34 1128027.137 13212177.53 11146133.8 3308787.577 1341458.068 2180081.833 1436301.362 0 0 1769501.509 1499672.671 1900154.851 0 0 1245511.129 1491636.605 2497845.173 1608311.164 1223449.139 2079766.036 2489724.539 1162268.537 2174195.73 1822091.262 1883515.619 2059312.254 2744817.273 1869499.644 1294658.242 1083243.197 0 0 0 0 0 0 - - - - - 598.4173 25.5 4 598.5291_57.2 0 1454462.306 720215.6587 1170127.835 0 0 0 0 0 1090051.424 0 0 0 1675743.751 0 0 640740.824 0 4273010.085 0 8689044.67 0 1557449.853 0 0 0 692120.9126 0 0 4265906.027 0 0 0 0 0 0 902541.7894 0 0 0 0 0 1673160.983 0 0 0 1402156.057 600310.9252 842238.1554 2368385.368 1844450.768 1307477.378 437344.1286 0 0 700149.1913 0 153199.2171 0 0 730988.7983 6172898.641 0 0 0 0 0 0 0 444138.7815 0 749215.7699 579849.1327 102074.9171 0 2105333.34 677318.2818 644982.6587 0 0 4241861.557 0 0 0 0 737795.4397 3809202.481 0 0 908562.0245 0 6733461.578 0 1432740.872 750840.7832 549642.8429 1641195.585 1491469.303 964440.4447 1114673.402 195721.6747 856551.9681 837423.6163 0 0 2363071.664 0 3014900.341 0 0 2708963.011 0 1144661.511 6396645.143 0 1839976.07 0 0 0 0 73969.57904 70613.16238 1143551.013 0 2005146.926 0 0 0 515688.7658 0 1605448.574 0 0 0 0 0 0 0 0 0 482078.7437 1242962.552 1415354.638 1373648.81 3448465.239 798366.6782 1065893.406 998234.8969 0 0 3110560.561 0 1546894.972 0 0 0 0 0 0 0 0 575797.7096 0 0 0 0 0 0 0 2699302.971 494813.4478 0 0 0 0 4148136.695 0 0 848998.4962 0 0 5738697.676 3359599.53 1561784.823 2700736.94 0 0 1003603.249 1037443.23 1655345.108 0 - - - - - 598.5291 57.2 4 598.6212_31.9 0 0 0 0 0 0 0 0 0 0 0 0 126806.8433 0 0 0 0 0 120982.6635 0 0 0 0 139742.4632 0 0 0 754434.8351 0 0 408444.092 0 0 0 0 0 0 0 0 0 0 0 0 568666.9667 0 0 0 4143631.242 0 4589201.535 0 0 0 0 0 0 0 165142.467 0 0 467353.2477 158962.471 0 0 0 709074.0869 0 0 0 0 168379.6854 438093.6475 0 0 0 423247.5067 431529.7716 0 157400.4641 0 0 0 0 721568.5093 0 144724.2611 0 0 0 0 0 0 0 0 1886074.221 0 814595.1815 833042.2231 0 2870740.097 0 0 0 141396.1869 0 0 0 0 0 0 0 0 0 0 103806.6905 1969198.887 0 0 0 0 0 0 126017.0543 0 428833.244 0 0 0 0 0 0 281253.6606 0 1252322.334 0 0 0 0 0 210617.0055 0 0 2670473.734 338783.611 1593670.619 2186654.849 0 0 0 0 145304.9812 0 120054.653 0 0 0 0 0 193071.5676 0 0 0 0 0 0 0 0 0 0 795993.3937 0 421790.1442 643692.2843 678196.5022 42842.72983 1019615.4 0 166281.5152 0 326763.7539 0 0 0 0 0 0 0 2679470.527 1174570.729 926213.6945 0 - - - - - 598.6212 31.9 4 598.6716_23.7 0 0 0 0 0 0 0 0 422232.1598 0 588375.3576 404190.1695 340696.9539 0 180866.2493 438879.9316 0 134694.3207 163058.4367 0 147783.3233 247737.8887 0 267480.0066 0 0 130335.9302 633392.8049 0 1489521.077 0 0 0 0 152478.5392 942152.9495 1989855.958 169921.4577 0 0 0 0 0 54539.90913 0 0 0 0 0 0 0 0 0 0 105854.1792 0 0 188607.0199 1114337.159 238307.0276 0 0 742141.7155 0 415699.1598 0 0 0 0 0 871269.9762 0 0 0 0 419819.3152 106947.3449 1613524.131 413709.2545 120280.9229 68409.23817 1042162.859 212252.2588 0 1090147.169 283410.6104 0 0 152143.3634 104968.1486 854424.6845 2108589.539 0 0 0 0 0 0 0 0 0 0 355743.5169 186226.9894 165662.5639 299576.9994 0 212820.1476 663811.353 0 0 223102.4933 475094.0766 1883539.743 148699.0265 166342.1423 0 0 358026.8579 188057.9428 0 0 263596.3003 555801.7233 621999.9988 0 0 0 562212.9182 1281545.869 304620.3964 230091.7021 664433.5022 313244.741 208839.7218 259370.2053 0 537961.1948 317681.9413 336674.6424 0 0 0 0 0 0 0 0 0 0 479925.143 39192.22577 208323.9822 0 243153.1543 0 1483347.453 2248183.511 579237.1146 0 181669.2863 142210.1922 0 0 0 690610.7318 922285.2719 0 0 445990.0871 0 67503.52426 1239450.877 53823.48434 0 531276.0447 192465.4395 197360.3002 0 194550.5209 268282.0375 0 8138.537253 480087.6333 0 0 0 0 0 0 0 - - - - - 598.6716 23.7 4 598.7434_82.6 0 0 0 0 0 0 17348.48279 255937.8662 0 365959.6637 0 57957.09465 0 238193.6604 0 280796.5765 270265.8473 181221.5502 240456.8441 195930.8653 121562.0244 302242.7391 0 0 0 0 0 0 267008.3459 0 0 129033.8092 260571.7853 272520.145 286744.0982 0 0 207807.677 193007.2034 0 0 0 341730.7901 0 0 0 0 0 0 0 0 0 58063.30287 225099.1577 427465.2117 297244.2316 504314.3471 306017.8574 326467.5451 255836.422 255053.1586 531656.275 0 840598.1337 183825.4768 125337.9241 0 45054.31899 0 137581.5682 150059.1159 270931.7186 0 0 115397.4688 184821.1354 380855.0633 135467.1752 232403.6418 276142.1231 88991.15533 164688.3976 0 41843.29742 120467.1727 0 0 483331.7296 112351.6435 129014.0643 0 0 0 0 0 0 0 0 0 0 149632.076 111950.4673 0 259809.6182 0 304248.6898 151408.9065 270150.8313 238188.3203 0 234416.228 0 0 124121.593 0 262543.2036 157669.4699 0 0 0 131175.2652 136348.9232 171948.8343 0 137076.3181 131345.1562 140918.5242 200359.3875 0 0 245661.8236 0 0 142164.5339 0 199881.9326 0 136840.8551 153390.543 128973.4941 0 0 0 0 0 0 0 0 147989.6011 115497.0281 0 142325.2326 126960.8879 130285.7527 94536.38642 0 153543.481 896077.7716 97753.09475 0 110106.5491 328569.8457 0 1645835.954 0 0 0 0 0 116229.0522 0 102972.5932 0 0 0 0 0 0 90243.94367 0 179538.2099 96449.09472 120322.9651 103969.178 105916.4323 0 0 0 0 0 0 - - - - - 598.7434 82.6 4 598.7514_73.1 1371258.067 0 0 0 1256690.723 1220715.797 2074929.14 1957829.389 1595938.813 2147382.652 2303037.051 1889401.899 1685448.592 1714701.4 2328854.3 2251783.732 1774670.485 1965088.171 2232838.364 1758023.058 1646772.418 2818633.786 1056593.454 2250177.559 1589285.947 1127439.838 1869732.332 1405399.983 2692763.133 2929077.619 2430401.699 1860115.514 2042985.196 3047638.742 2081487.761 11126569.05 1297277.556 1842056.127 2000461.569 1963093.188 2319993.733 2253050.508 2751259.4 3155349.467 1493711.666 1526258.856 0 0 0 0 0 0 0 0 2701610.977 1671050.952 2148901.759 4959444.246 2539158.585 753273.0204 2380067.808 2566915.492 5068198.525 4450026.371 3714297.836 2111913.238 2832055.201 2007014.637 815862.6127 4099772.099 4067087.802 2906542.858 0 0 3074183.325 2815203.266 3044638.025 1370515.807 1833490.93 3286312.637 2711430.169 3340278.057 2031956.958 2748052.901 2755407.571 0 3904923.407 3609728.611 2074300.725 2411941.08 2617028.545 2219378.153 0 0 0 0 0 0 0 0 241681.5057 252027.999 2769899.558 2780524.875 2544149.484 3130956.552 3545719.895 3824696.868 3749051.119 0 3393328.9 1777237.289 3491630.46 2227301.455 2070045.657 3530736.081 4127869.896 2629717.567 1992317.813 3799078.259 377674.427 123931.0026 2319422.291 3311863.396 3303135.345 4594398.09 2497929.513 2372285.849 1008720.87 1691125.776 2278834.085 2105827.51 1744937.178 2605557.056 573116.8345 2909393.573 3001960.685 2992829.01 2830278.72 2259156.87 581027.372 841860.2651 0 0 0 0 0 566305.4776 1412175.42 1287137.425 2612763.719 2018972.139 1749728.767 2001734.218 1772379.906 2482414.624 7405312.971 8898376.913 1943168.471 2152017.025 2424206.296 2419632.97 1659399.844 1246604.273 1062387.162 1785535.629 2131698.632 1352633.477 1233620.121 2478267.519 1786868.812 1905307.095 1765618.792 1623588.222 1479544.247 1678909.933 2076592.412 2053865.548 2884992.799 1933268.901 1236815.694 1332595.48 2954695.238 1580240.067 2581318.587 1554726.542 1656229.801 359408.8838 1492838.004 0 2188495.888 - - - - - 598.7514 73.1 4 598.8477_14.6 39498.17901 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 419260.0063 0 0 0 0 0 17634.56985 36151.16852 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 569017.9476 579268.584 224085.3075 0 0 0 36137.76742 355059.8748 698333.7534 0 479051.4661 0 0 311288.2945 0 0 0 0 0 748058.9246 0 0 12712.33192 289301.1171 243940.583 0 0 579812.64 0 275367.2989 0 0 0 284753.6507 0 0 0 0 0 86876.25438 81902.94165 76312.99176 88469.43682 0 93081.01345 245003.0638 0 90792.69246 149772.229 0 258453.1063 0 0 149590.4469 0 300174.8252 318428.3819 0 234415.8344 156281.7522 0 0 91881.86135 89027.17253 0 1753269.016 92742.83794 0 135937.9053 0 0 0 0 242547.2799 0 0 0 132656.2826 98704.17157 144076.6627 0 0 0 0 85134.8028 0 88579.31847 0 55764.17657 34163.71213 83369.29794 45995.59261 0 138189.5772 545352.7361 0 260492.6384 327120.2305 94123.70946 0 0 0 0 0 0 0 0 0 0 110249.4773 0 0 0 0 0 0 0 0 65891.91686 75297.83483 0 0 0 85467.69117 0 98855.9157 0 0 55261.12375 70541.84082 67031.39001 35866.68244 77336.95362 - - - - - 598.8477 14.6 4 598.8613_70.1 0 0 0 0 247405.8369 445130.4189 0 577815.8054 0 0 0 0 0 0 0 449182.7862 0 0 0 0 0 146408.9356 0 0 195309.3611 174355.4327 0 0 740963.3778 0 0 0 0 468250.0272 347267.4286 0 0 0 600307.6804 0 489802.8386 81379.88533 0 57703.55997 234282.4061 150976.1711 0 0 0 0 0 0 153567.1521 173493.4939 172958.9188 792545.7916 0 0 0 0 0 230245.0382 0 434096.2029 207502.5033 0 1346645.906 0 258966.3948 0 0 217014.786 548867.3613 141809.3361 768673.6249 187450.319 276540.6515 0 0 0 1026948.305 0 531703.5394 133481.2661 189947.991 0 0 218137.9498 183362.8788 103741.3685 253189.1026 304276.1476 96546.22102 98630.28105 0 0 0 0 0 0 134878.6542 93316.30176 0 351757.5827 0 187327.2896 0 0 0 0 0 246194.8774 0 0 0 0 386260.714 339866.0434 232363.0152 0 0 108548.8805 307650.9318 1182188.546 227120.343 0 246537.9519 0 277707.9187 0 1064046.098 0 0 1292612.844 0 242200.7294 0 317259.0737 144325.8729 155178.4305 114613.973 88678.63225 0 0 0 0 0 0 131832.1379 186554.6193 216414.2087 275901.1684 0 280025.7982 0 188896.245 0 0 1437075.419 0 0 111126.7651 0 0 0 0 540585.8474 222187.2952 195148.4703 63389.79303 0 0 0 338625.4916 165956.1371 437337.7958 194010.0485 411576.4251 0 0 54107.50713 0 457842.8423 207754.0806 0 70240.50573 58477.31252 0 0 0 0 - - - - - 598.8613 70.1 4 598.9173_24 0 0 0 0 0 0 0 0 0 0 0 0 141186.2781 147137.3208 0 0 0 0 538510.167 132118.3575 478432.7147 0 0 945464.5241 0 0 0 0 670665.9787 0 0 0 0 193535.498 0 1576144.572 177245.9257 136628.3319 0 177835.3373 185110.7173 0 0 226565.5762 0 0 0 0 0 0 0 0 0 277763.1607 127909.1915 233378.359 0 262883.5395 659769.1274 0 0 184094.365 177046.4831 1962718.719 198972.4858 299673.4929 0 0 565556.1993 134104.1992 270400.869 276126.2623 0 0 158463.9608 668663.792 596067.7914 0 0 732500.9944 0 0 836398.2793 743939.1114 248267.1491 0 767722.2327 270709.2774 228940.2789 223500.9552 255780.811 358283.5898 277206.5252 0 0 0 0 744836.0075 0 0 0 0 290489.2967 458504.9179 0 0 165288.0317 504471.9498 740034.4662 474178.9456 628280.369 968916.1801 0 225740.1255 638818.403 1577152.413 497179.2844 1182939.386 309371.705 389900.2977 0 0 165516.6447 0 147642.7183 0 99929.89425 588997.4819 0 0 0 0 0 343413.4275 484884.3172 0 0 181979.2313 281835.8716 174244.046 0 397873.0087 0 0 0 0 0 0 0 0 250638.6652 853482.032 202909.8436 475378.851 490543.5916 846615.3404 0 0 116307.2423 565412.1215 344382.5034 164266.2537 0 330671.298 0 0 104865.8153 0 0 155391.3282 0 0 0 310502.5423 75225.62892 953940.3766 530597.6356 244032.4985 477971.354 0 0 391080.187 162680.1619 0 0 0 820023.4482 0 0 0 0 C06911 Cisplatin;cis-Diamminedichloroplatinum(II);PtCl2(NH3)2;CDDP 2M+H Unique InChIKey=DQLATGHUWYMOKM-UHFFFAOYSA-L 598.9173 24 4 598.9647_75.3 0 0 0 0 2353011.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 715518.6678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185818.5813 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320141.0714 0 0 0 2888032.618 0 0 302679.0644 393594.4299 0 0 0 0 355268.5144 309649.7647 0 0 347541.1274 498918.8187 0 0 0 0 0 0 0 0 0 0 0 0 0 0 530561.2453 0 0 506391.2648 0 0 0 0 0 383988.2135 0 0 0 202938.8087 2763509.777 282784.3059 0 0 137982.2538 229164.9731 633747.0599 478171.7662 0 0 0 0 0 0 371514.46 0 369056.6573 0 319358.5245 383914.4128 0 0 0 0 0 0 0 0 0 211789.3032 0 0 0 237411.8619 0 0 0 0 0 124315.8039 0 0 0 158295.0357 0 0 0 455077.5052 0 0 0 202058.472 986187.2501 660489.1098 0 201662.7344 1500198.143 0 1433892.044 0 173830.0185 631899.2105 969998.5121 0 205912.4199 0 0 0 0 - - - - - 598.9647 75.3 4 599.0237_23.4 0 0 0 0 0 0 0 0 0 110015.3934 81151.41874 69202.87098 578662.9439 0 0 0 1216156.747 302406.4165 402458.6214 266704.5239 0 0 0 0 0 0 0 0 0 0 0 0 0 0 47654.36861 0 0 0 0 1170817.858 0 0 88998.15605 196333.7779 0 0 0 0 0 0 0 0 0 0 247930.5682 0 0 434992.0641 303303.9054 209583.7036 0 419981.3485 570270.2544 0 194283.6976 315123.3071 209295.1993 118450.1359 0 476360.5988 457269.9445 0 0 0 191962.6134 134764.2307 291854.1351 190213.1922 189870.9176 310717.6021 202309.621 0 207980.8144 0 172550.5951 522647.7002 288095.8748 2598401.978 395506.1183 0 0 339499.3294 0 0 0 0 0 0 0 0 0 0 0 703568.4902 0 438135.5247 0 630993.9472 0 1002058.151 0 0 2254324.493 0 0 201729.5575 0 1006537.232 107143.7673 1322432.865 0 0 572866.8561 420672.519 0 0 315085.2025 0 471820.57 0 381222.194 0 660245.8009 382035.0824 192729.1132 0 340705.9363 0 127459.4211 0 0 0 0 0 0 0 0 0 0 0 1336060.225 366577.0046 48768.89623 166406.2064 211603.4292 0 0 0 326138.4139 0 0 0 0 0 261014.7525 102246.1472 239860.5182 0 0 491813.4047 231016.6672 0 0 0 216881.4187 0 909687.8262 217223.8717 0 80187.68928 324979.0266 567441.7386 398802.3339 0 0 0 0 0 0 0 0 C04752;C13505 4-Amino-5-hydroxymethyl-2-methylpyrimidine diphosphate;4-Amino-5-diphosphooxymethyl-2-methylpyrimidine;Cefsulodin sodium 2M+H;M+2Na-H Multiple NA;NA 599.0237 23.4 4;4 599.0845_23.9 0 0 0 0 0 0 0 0 0 0 0 998477.1568 0 0 0 0 331946.9528 0 1900808.135 189652.3318 336729.5425 0 0 0 0 0 0 1279355.647 0 0 0 0 0 465159.0555 0 2173220.404 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190332.4285 0 0 345340.7352 0 0 0 366999.8828 2208932.757 493844.2548 1101788.593 528428.8312 2196108.671 0 418271.658 0 988713.5606 0 0 0 1326336.415 0 688844.1449 0 57910.30185 0 0 0 84136.02616 98596.13593 0 0 460138.8033 0 151455.8228 0 0 0 0 0 0 0 0 0 0 0 0 0 291945.5299 168603.1077 0 377786.909 502383.9957 309615.26 1036411.708 0 0 963451.86 0 225230.7115 988086.9758 0 0 0 178912.5508 3259229.701 0 0 329222.2868 393769.0065 316771.3232 0 0 0 0 0 342769.9887 0 240851.5163 0 0 0 0 0 260134.2885 333028.4626 0 0 0 0 0 0 0 0 0 0 1042784.094 0 401676.66 184373.6386 841443.2902 151592.3794 3823496.141 0 1760468.848 0 0 653522.8402 0 0 0 0 332188.1247 0 0 53364.92453 0 439916.2925 244304.5922 0 372875.5293 199399.4164 0 1839301.276 0 1021741.25 0 0 0 0 0 0 0 0 0 0 0 C14304;C18925 Furamizole;5-1-(2-Furanyl)-2-(5-nitro-2-furanyl)ethenyl-134-oxadiazol-2-amine;NF 161;Ditalimfos 2M+Na;2M+H Multiple NA;NA 599.0845 23.9 4;4 599.1664_24.1 0 0 0 0 0 0 0 469998.5998 0 0 0 0 0 0 0 1329852.923 0 0 0 0 0 0 0 2255156.967 0 0 0 0 0 1936779.531 0 2482788.933 0 0 0 3394222.744 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180300.6176 0 0 0 257655.8862 0 0 893080.4798 535047.7768 0 198886.07 1573065.426 0 384407.286 0 0 0 172198.9426 0 0 1509938.041 1658229.233 0 255858.3013 0 1221764.675 371122.6653 0 0 619653.5559 380761.2428 0 0 399556.3287 0 0 0 0 0 0 0 0 0 0 221126.0546 540047.9508 0 490262.5596 611156.3418 833297.0308 0 0 334562.0964 328507.295 448324.1981 0 0 168767.8741 989889.0918 3996071.207 1707384.707 0 0 0 0 0 419478.0254 223296.7768 0 1065483.231 129514.4402 3492160.511 0 0 277034.5435 167492.7153 0 360586.3082 1140444.858 1041891.25 0 211321.3434 0 0 0 0 0 0 0 0 0 0 310176.3121 0 326948.4901 0 215950.9637 0 2217508.899 3040039.688 815492.8984 0 317279.522 316523.2327 0 0 0 307499.4685 391274.2742 0 0 0 0 0 905488.1976 0 0 786692.681 0 0 0 0 0 496529.4569 711621.8785 0 257278.5363 0 0 0 0 0 0 C12961 Dexamethazone metasulfobenzoate sodium;Dexamethasone metasulfobenzoate sodium M+H Unique NA 599.1664 24.1 3 599.2223_23.5 680209.986 0 0 0 0 0 0 0 502233.5384 0 0 0 523263.8352 233636.8716 0 0 0 0 503440.1441 0 423889.3306 0 0 0 0 0 244108.1741 1122905.548 0 0 332006.012 89739.6569 0 224873.5921 0 0 0 0 0 528158.8375 0 0 0 1358942.13 0 0 0 0 0 0 0 0 0 0 529078.1094 0 0 2107788.345 159300.8185 605839.4523 670237.9231 0 835113.8763 562073.4416 0 977634.5083 0 0 0 76328.44099 232480.7185 236695.2848 0 0 0 447663.2733 765868.0767 474147.6132 166090.4717 0 94330.22643 373323.2486 394298.6206 278180.3906 0 0 210654.2034 0 0 482600.93 0 966428.1514 0 0 0 0 0 0 0 0 0 0 293347.6491 213350.7447 0 151856.8394 587883.9687 384814.0417 275436.1831 704336.2506 206468.6348 483774.403 175625.7861 0 204523.3509 0 165123.5979 493886.2314 246066.4341 109782.1581 0 0 136099.9089 291933.1814 137565.7123 2121579.601 392565.9918 206995.8029 335347.6721 0 129256.1054 153931.6352 284684.4253 252521.1808 184166.7945 284966.2504 227237.9615 239011.2944 360169.5217 191236.7877 0 0 0 0 0 0 0 0 0 0 618138.6248 274801.4304 668759.7175 84007.59421 86194.83049 81854.32965 127858.7559 0 171364.7753 614412.0692 161853.4686 119358.5923 0 302183.2829 134653.1 169169.918 450896.4911 0 0 282386.5535 193420.0429 263856.9821 94552.64873 220950.8284 357907.238 303112.1447 213808.8878 382783.8376 208568.2009 168988.3049 168836.7884 774106.6683 375649.0013 168825.809 85669.36677 0 0 0 0 0 0 C08785;C11282;C11593;C11769;C12426;C18235;C18477 Toonacilin;Azidopine;E3040;R-Soterenol;Rhodomycin D;S-(Hydroxymethyl)mycothiol;Myclobutanil M+2Na-H;M+ACN+H;2M+H;2M+Na;M+ACN+H;M+2ACN+H;2M+Na Multiple NA;NA;NA;NA;NA;NA;NA 599.2223 23.5 4;4;4;4;4;4;4 599.2501_27 1126001.101 0 4613185.605 4383597.21 0 0 0 0 0 0 0 0 816917.7416 0 410687.296 0 67903.70745 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 68515.60213 0 0 0 0 0 0 0 3527986.865 4535169.894 664806.265 698903.4387 3011910.021 4487439.92 0 0 0 935326.105 0 510740.8164 0 0 0 0 775437.861 0 1778788.895 0 2267528.365 504675.8843 0 0 742944.1939 0 0 0 377152.574 0 0 0 0 0 692627.0556 0 377904.9559 1425339.007 391789.5438 0 0 0 0 611256.3692 1030562.472 0 0 0 5670201.785 2597938.711 470786.1678 861530.2301 2513772.486 4866853.556 0 0 0 270039.9046 0 0 279087.5846 234682.2814 0 0 345361.8405 0 0 0 518382.9393 0 0 0 825297.8663 287939.3192 2608483.153 0 0 0 0 116520.6328 0 0 815824.5421 0 0 0 494413.1627 0 0 0 0 0 0 0 0 0 4843762.246 3916225.568 305679.6103 553974.359 2943779.746 5215793.055 0 0 0 0 0 0 0 0 0 0 1972337.71 0 0 102975.1972 0 0 0 1760451.616 0 0 0 0 0 0 0 0 0 0 0 621045.8994 304895.7478 0 0 0 0 0 0 0 0 3934973.865 3555213.225 0 0 C04536;C20666;C20667 Magnesium protoporphyrin monomethyl ester;Magnesium-protoporphyrin IX 13-monomethyl ester;Mg-Protoporphyrin IX 13-monomethyl ester;Magnesium protoporphyrin IX 13-methyl ester;5-Oxo-delta-bilirubin;15-Oxo-beta-bilirubin M+H;M+H;M+H Multiple NA;NA;NA 599.2501 27 3;3;3 599.3818_35.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 471025119.6 0 0 0 0 0 384282926 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 49066904.81 0 0 0 0 48437503.71 48482066.3 0 0 0 0 50740315.89 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 48567386.44 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24197178.51 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25815222.59 0 25163622.72 0 20475591.35 21536358.66 167150868.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 446495930.2 611542682.1 0 0 0 0 7839356.264 9391138.165 17037385.38 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 599.3818 35.5 4 599.3887_32 0 0 0 0 0 0 1105681.903 477518.1017 1496741.477 438609.5136 893486.5065 712190.3567 0 1654077.859 862466.1889 806497.6314 530681.3179 712420.3094 1025608.537 1233274.489 1664597.719 771345.0724 334830.166 0 0 2930883.709 480440.8571 1781107.345 673201.3258 0 2764359.513 3371440.799 1244984.199 1270122.035 0 0 433404.8369 450132.0656 564524.9885 1522988.855 637961.6881 631429.8405 0 1044927.541 947074.6882 0 0 0 0 0 0 0 0 0 561335.1968 1647345.153 1126130.136 797586.9207 0 958236.9836 910680.188 1520619.361 2949213.515 838713.5789 562750.7492 341682.1749 3605570.198 528263.86 2346047.022 597169.5622 412294.8243 561385.6236 0 2690779.942 1450853.161 1454045.538 652011.2297 376571.3979 1284594.197 783932.7838 910637.6854 1224851.045 405937.0853 0 871837.5037 2017242.308 2457374.631 1341536.501 302914.7706 1474074.703 1087302.58 1969260.126 52784.15033 935185.9924 0 0 0 0 0 0 0 0 2074828.689 1605644.419 1293238.492 752729.1619 1261501.862 0 272146.7907 0 690746.639 421063.2508 2249570.419 758806.0545 1535159.686 1645034.725 2796591.341 697911.4544 0 1222085.765 0 0 1681389.164 1686177.666 1061901.332 375414.575 1564274.984 1436563.638 1733468.542 0 243035.4785 764568.7626 2093963.234 0 0 1178961.82 1872266.383 2428153.641 0 2752850.516 745642.1893 827598.6455 0 0 0 0 0 0 0 0 1261479.588 808731.7182 1015592.148 687261.2845 827133.9658 664585.5439 0 0 3171709.206 539055.1054 1086092.974 516799.5046 0 0 0 3678197.99 1867367.482 0 136743.1233 2490451.898 949582.0325 1375039.15 474352.6439 2678454.825 876583.6745 0 377217.5339 696709.6133 0 1561196.973 0 1427225.205 0 780255.1273 616728.1402 478631.1089 393361.3747 0 0 0 0 C20760 20-Oxo-5-O-beta-mycaminosyltylactone;23-Deoxy-5-O-beta-mycaminosyltylonolide M+NH4 Unique NA 599.3887 32 4 599.4175_25.7 0 0 0 0 0 0 0 1436663.361 1409700.138 1380066.568 1753126.532 0 2976010.792 1859661.754 1303501.405 0 2001776.39 969872.5869 1971551.112 1532968.243 0 1116996.585 0 5436648.922 0 0 2511433.221 4798445.963 763632.736 0 5988738.891 0 0 1428129.69 1297270.491 0 1900923.04 1019449.052 0 1377395.283 1336113.836 1094814.074 1148509.526 1140623.984 0 0 0 0 0 0 0 0 0 0 2325155.157 1413333.453 0 2396982.618 1654658.209 0 1493333.556 0 0 1469229.625 1085274.294 3112498.38 1164372.825 0 1672028.264 1764033.675 2914299.786 2012523.783 0 0 0 0 2206882.663 1026987.605 2008924.544 923754.6948 0 1620021.706 1807926.793 1641418.808 1984674.862 1372757.515 1295923.485 914239.985 1870561.493 0 1067602.306 1457650.152 0 0 0 0 0 0 0 0 0 0 1584620.091 2616905.03 513488.6757 936774.8117 4309911.322 3835893.21 4939446.225 1651880.601 0 1088173.506 2379399.985 2305907.94 1673596.058 1650805.109 905219.5715 1648100.766 1767243.483 2127485.106 0 0 1317713.246 1727182.56 1443557.697 958926.4304 729454.7639 1373663.022 2631991.739 1279717.688 2407699.626 1152723.004 2804353.572 2648039.197 1425797.347 1138893.55 1444067.196 979982.9073 0 2628878.603 0 0 0 0 0 0 0 0 0 0 1734649.904 366227.5559 358682.5632 1295326.477 2375092.448 0 0 0 1479787.925 1400208.137 1241493.007 1850754.696 0 0 0 0 3304810.859 0 0 1856209.516 1247571.726 3141071.466 1356985.364 1183294.446 2377009.119 3396750.687 1085262.451 5782146.077 2624726.019 2192240.572 2529532.875 3630391.933 1629591.877 0 0 0 0 0 0 0 0 C12981;C15859;C15898;C18568;C19795 dl-alpha-Tocopherol nicotinate;Tocopheryl nicotinate;1-Hydroxy-gamma-carotene;Demethylspheroidene;Iminoctadine acetate;1-Hydroxy-12-dihydrolycopene;Rhodopin;1-Hydroxylycopene M+ACN+Na;M+2Na-H;M+2Na-H;M+ACN+Na;M+2Na-H Multiple NA;NA;NA;NA;NA 599.4175 25.7 4;4;4;4;4 599.4386_35.3 4265124.228 13624737.96 6297945.955 6894589.193 0 0 307985.119 0 0 0 0 0 93734.36563 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2308254.866 0 0 0 0 0 0 1029442.842 0 0 0 0 0 0 0 0 0 0 0 3661512.27 3222144.424 5930600.525 8253433.89 0 1900204.338 0 0 344254.9828 0 0 0 1976164.973 0 1140250.189 0 0 0 0 0 0 0 0 0 989658.6382 0 0 0 0 0 0 0 0 0 0 0 5312585.947 0 0 3049151.316 0 0 0 0 0 0 0 0 0 0 11871627.38 4725911.844 0 0 0 0 0 3089864.855 1121544.247 814864.497 0 11085472.7 1996646.865 1122286.835 0 0 0 0 1045189.85 0 0 1855648.162 937257.8345 0 0 0 0 632143.0787 0 364839.3107 760102.2569 1412314.703 3200006.031 0 0 0 6057133.715 4521711.182 0 1419438.616 0 714148.7584 0 1426330.213 0 0 0 0 4025116.45 5460490.286 0 0 0 0 658400.092 0 0 1052126.29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1404550.889 0 0 0 0 0 1974946.61 0 3088309.164 0 1524349.66 2886438.127 1456502.565 0 0 0 0 0 0 0 7470308.383 6203920.195 - - - - - 599.4386 35.3 4 599.5029_25.6 3289630.9 8014778.287 7540926.415 9252976.135 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5219913.42 8046004.946 1969089.49 3627202.315 14074301.59 7729639.336 2608787.705 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2142994.417 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3713279.254 8129156.116 3916841.605 9363365.14 9494800.895 4277405.637 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3594607.568 3863932.651 7096833.766 6900526.288 3065580.843 2677619.377 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2407855.2 2683974.156 8304050.244 8963771.143 - - - - - 599.5029 25.6 4 599.5872_23.6 0 0 0 0 0 0 0 152600.4985 116912.5726 214563.6912 338548.9546 0 821144.2629 0 0 239996.8877 409635.309 234258.3167 666331.8561 71039.723 44331.75961 0 0 148191.658 0 0 483244.1229 305942.0958 0 0 345238.0554 211825.6173 0 92965.02742 136833.5769 0 42568.35391 0 116781.1164 0 295133.978 47208.30293 100007.8858 225856.5334 0 0 0 0 0 0 0 0 0 0 167557.4145 109490.9327 0 153674.3319 564736.0273 145329.0959 418976.2898 182665.6447 156185.7883 395203.4262 0 323161.0301 134638.8338 292443.3555 526859.6699 290953.3043 200324.1821 343732.226 0 0 252754.3439 157385.9329 345170.8609 0 86668.18355 97767.21283 601395.9561 0 200627.8084 140549.674 222133.4759 175331.9408 1017455.689 230305.4859 116115.9616 229029.4347 181828.1079 267896.4243 0 0 0 0 0 0 0 0 0 0 57146.58339 221431.6357 91209.2285 91505.38281 196872.629 184143.1377 655967.6639 142939.2298 214438.0826 0 347304.8122 285601.8328 0 279001.9274 49951.91977 0 149151.8565 259409.4457 0 0 802984.1517 299748.1616 252260.5892 0 144727.9137 0 102174.7767 203362.5482 197649.1461 338655.3426 773587.713 452053.7842 575141.5425 196773.9109 79577.63927 308943.8878 646786.6353 203463.4709 0 0 0 0 0 0 0 0 0 0 148236.1924 0 0 323177.727 286462.2756 123528.0095 0 0 440406.3141 453057.2006 402530.4768 47140.39905 0 213589.5497 370782.4067 329460.075 856192.1112 0 0 171983.7263 286410.936 238103.8041 302739.1574 221748.6014 0 337174.3089 217463.8111 355017.4213 0 92175.85342 267748.8268 230560.2647 148176.4212 341436.8021 0 0 0 0 0 0 0 - - - - - 599.5872 23.6 4 599.6171_47.6 1302109.414 2515594.565 0 0 643353.4045 0 757426.402 891154.7886 188052.0911 1233218.787 333226.5199 1007854.685 246005.5262 306795.8717 512215.3193 1653701.966 1465433.404 1025098.882 387136.7823 193802.0149 197586.0969 1308929.754 1170981.63 224060.1289 480518.5125 3065233.626 628024.5156 523516.9105 398752.2393 851815.1687 628871.1049 538326.5273 1046291.244 215712.0266 231919.3761 115553.4619 208719.2428 505176.9704 1263423.096 383170.9248 221092.825 172733.7451 1335414.45 608004.9695 1606103.435 0 0 78969.07445 0 0 0 0 819609.1433 412630.9697 212517.6131 1108891.613 279227.2416 1694531.232 881635.1832 1309668.379 1133898.921 953740.2018 915160.6348 614849.2146 1958892.705 840388.6179 316093.2125 409220.7509 342532.0684 816341.2126 612443.1379 289660.4959 397778.8404 604726.7189 1386715.561 1193432.753 1546839.47 381296.5376 384275.5586 802835.764 800707.9435 760667.9376 1633938.545 376445.3814 290924.8373 233111.1019 179939.7856 614408.4467 327649.6035 239278.2423 349660.556 650509.1678 968097.212 0 2083719.063 1555322.042 0 0 144883.2326 0 625172.7656 334174.9517 2606129.071 781864.8937 293779.3835 883195.5037 852425.7873 563278.4791 858262.6021 556394.7866 2466750.508 1626323.451 444490.869 449496.5478 332682.4437 357198.4018 500753.4722 824576.2467 476918.1418 444313.6386 777959.1439 353089.0925 734837.5281 418997.5892 564666.8495 721815.6112 276239.0732 411144.0415 516894.8017 542768.4786 1651919.69 575649.2412 516634.2612 757042.0243 372422.5344 1074826.782 319712.0061 803544.3792 547360.3577 1132807.853 740231.4633 974042.7965 153818.829 0 0 0 0 994180.0512 292300.6416 875384.1429 198408.2331 409458.7242 410641.6483 1169512.893 1526965.655 1172793.494 1525540.657 2553373.48 489839.5205 1327914.037 189969.3811 710978.3881 1666208.737 443678.4827 778740.2772 549380.1095 404035.9013 536314.6249 478778.7975 392563.9221 198635.009 499360.5073 432619.1096 259043.7806 879325.7234 492601.3266 479538.3167 707525.9055 870009.4648 540513.578 1178113.278 771023.1484 339378.6818 554145.3274 318616.5412 916600.6568 357761.2506 863522.5051 1102873.635 0 885193.099 - - - - - 599.6171 47.6 4 599.753_23.3 0 0 0 85193.17809 0 0 0 191842.4531 0 0 326632.6706 0 0 358641.179 184159.257 0 0 167129.2714 226260.6163 0 124762.8748 435431.3033 0 92331.87305 0 0 344797.2054 114329.1439 0 0 83834.19216 410021.7288 0 0 77838.0841 0 0 0 268020.6834 139390.625 1791503.263 117318.542 273843.26 0 0 0 0 0 0 0 0 0 0 0 373242.0635 0 0 134460.9688 153800.4495 1123656.408 0 0 0 0 491746.0025 265827.4457 0 0 271294.8639 0 235273.9365 0 0 0 0 0 0 0 0 140049.2882 394434.0183 0 372541.0608 274936.6749 0 101157.4065 0 0 82069.1315 0 0 152434.9383 0 0 0 0 0 0 0 0 0 0 36290.14417 0 72287.36955 85401.12184 250066.1187 711157.5016 464426.7904 261802.3716 1009997.576 0 0 94961.39216 0 0 0 424563.6266 144007.337 0 0 0 131218.3002 899068.6602 260272.232 0 204980.2977 57306.5031 288603.8093 47464.57348 351453.3027 169040.9291 861538.4548 0 146792.2359 0 0 0 0 63647.12649 0 0 0 0 0 0 0 0 0 0 1617063.655 94498.13985 209471.8689 0 408101.9966 68993.33094 0 0 191402.5469 0 0 208743.4514 0 0 0 273148.447 0 0 0 1497955.565 101504.8419 269672.4897 0 390357.322 123175.1948 584849.6903 0 107775.6493 264276.9253 186317.899 326833.9591 220456.046 0 156234.0385 0 0 57457.74262 0 0 0 0 - - - - - 599.753 23.3 4 599.7828_99.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335533.0371 259080.0529 351684.0509 466524.6373 362014.0339 0 540279.8267 395557.2684 0 3686457.849 0 334026.8606 331663.8427 314647.6872 373890.4178 0 0 330911.7121 0 212127.8674 256628.9246 424170.1531 0 405651.652 308145.1845 383500.4072 302976.0429 305595.3045 291681.528 0 0 480526.5242 0 400564.4487 389888.1962 320642.3847 0 372826.7086 264491.3916 0 0 0 0 0 0 0 0 224791.0353 182986.4026 0 288374.7393 0 191628.2375 198825.4316 318592.4422 233671.5665 0 0 289914.2084 0 2393353.251 260122.9617 332014.7052 213261.8152 0 273354.7555 0 223264.0293 151203.2206 0 0 0 0 207263.2504 870302.1837 0 0 0 199554.5255 0 0 0 228454.1155 205129.6145 210211.3255 0 305557.6203 0 0 0 0 0 0 0 0 181179.6775 187740.2268 210637.9388 178471.7497 188107.9964 173901.9349 0 413588.1056 0 0 0 0 0 0 1036349.001 91528.15282 167179.6864 0 435142.3066 302514.2138 210502.2651 0 280355.8808 0 329343.6902 0 0 0 0 0 0 0 0 0 0 0 438815.0963 0 0 0 0 0 0 - - - - - 599.7828 99.7 4 599.902_66.8 3427745.344 6710965.533 3198290.715 5861896.977 1199798.152 1644062.176 0 0 0 0 0 0 3617364.535 0 0 3930659.073 0 0 0 3264870.124 1912416.77 0 0 0 1562832.079 1267600.219 0 0 0 0 4722661.836 1468578.829 0 0 0 0 0 0 0 0 0 0 2157453.924 0 1656850.703 1745547.919 6048980.275 5440196.684 6790919.353 7018496.049 4115598.699 5122146.608 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3328003.278 0 0 0 0 0 0 0 0 0 0 3521146.725 0 0 0 0 0 0 4356024.012 0 0 0 0 0 0 0 0 4132851.776 4186745.764 5225350.952 5376188.765 4974905.428 3872236.773 1072174.925 0 4241227.342 0 0 0 0 0 0 0 1130004.004 0 0 0 0 0 0 0 0 0 0 0 0 0 1855303.432 0 0 0 0 1964029.674 0 0 0 0 0 1286881.876 0 0 0 0 0 0 3600443.082 4195991.716 4136761.233 4876721.988 3374829.408 4003297.737 0 1354000.821 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3108639.776 0 0 0 0 0 0 0 0 0 0 0 2032410.342 4064058.739 4282459.13 4770436.945 5155003.687 C05696 3-Phosphoadenylylselenate;3-Phosphoadenosine-5-phosphoselenate M+2Na-H Unique InChIKey=AZRLZPIFEZUZLW-KQYNXXCUSA-N 599.902 66.8 4 599.9243_25.5 0 0 0 0 0 0 1460508.892 2040214.161 2057163.731 1158197.314 0 1608342.592 3220101.491 2014927.645 2356296.981 1409090.267 1445913.763 1597849.728 2555811.37 1754856.297 1454866.402 1531164.828 0 2871497.936 0 0 1420540.419 3999346.803 718291.3196 0 2985633.385 1067889.853 0 2526966.257 2551657.205 0 908093.2188 770408.5208 1142014.994 2322520.979 1964635.427 1426562.883 1425002.037 755727.9442 0 0 0 0 0 0 0 0 0 0 7115827.903 3101109.897 0 1116713.575 5288903.125 4000353.14 2691739.408 2009841.924 3079837.329 0 1595828.676 4597369.964 592251.3626 1463783.49 685710.5938 0 6774500.053 4410353.15 0 0 0 2741061.044 4323059.385 0 1579672.49 97202.93659 2092652.664 2018046.269 6603445.512 1160904.182 1678136.498 2202246.458 1674357.979 1310958.193 3819260.447 791776.2814 1036333.028 2622543.054 3634142.658 0 0 0 0 0 0 0 0 0 2384619.048 3678352.356 2663790.315 1213736.958 4330383.752 8066714.061 7855914.977 0 1420318.348 398351.6186 2033378.391 1319695.875 5639527.638 710064.9713 1407896.159 4587674.326 4175073.121 1499545.638 0 0 334048.4199 950372.7481 3392101.214 4044619.098 1509697.062 2057941.492 2018719.19 222985.6624 668291.1159 1704796.953 4442326.297 5525919.932 0 0 460216.998 2497731.218 0 2243767.055 0 0 0 0 0 0 0 0 0 0 3120122.58 1651993.911 0 690181.1192 3224443.73 279641.081 0 0 2005248.106 0 1787086.449 1433990.079 0 0 0 3613388.795 2190633.125 0 0 2514418.287 1417968.634 5561798.887 2255981.112 2004121.178 0 3831230.055 2649989.245 8119795.617 2816165.657 3961941.061 1449317.726 5374855.393 640993.8112 1616620.867 0 0 0 0 0 0 0 - - - - - 599.9243 25.5 4 599.9337_25.4 0 0 0 0 0 0 613541.2726 625558.9774 2359079.486 465071.5897 0 0 1807821.958 842336.1031 661565.8645 0 504201.2829 656455.0429 1722661.745 398212.763 458034.1828 5355516.657 0 904946.3562 0 0 0 2018137.91 0 0 0 538745.3396 0 0 0 0 493730.8287 2808163.965 406176.691 746407.4314 0 638435.3457 284412.9638 0 0 0 0 0 0 0 0 0 0 0 2192375.12 0 0 0 864049.7794 0 1323575.723 0 0 0 0 1488990.204 446787.6733 0 3349191.162 1597671.136 1847279.862 0 0 0 836472.7178 379671.4957 451441.585 0 1295258.851 0 1054295.565 559006.5363 1174296.981 5537090.876 0 2250957.747 194130.8666 0 0 0 1945951.875 727432.8455 0 0 0 0 0 0 0 0 0 0 1286029.999 965988.6831 478252.6596 525589.5758 1015849.065 2030880.891 1491528.184 0 0 281627.0786 694198.6768 591971.0872 782031.4823 639377.2457 268200.1355 544961.3444 1190550.361 497288.2293 0 0 659369.6566 2966037.84 0 1456812.265 6004640.193 361094.2574 2120588.456 1101634.358 0 0 886558.3113 1400923.712 5656125.201 227756.4247 351381.0146 528349.3963 0 646418.9483 0 0 0 0 0 0 0 0 0 0 0 1347475.273 0 0 3627787.05 0 0 0 0 0 0 0 0 0 0 708752.5632 830454.002 0 0 0 0 2076441.827 935066.1783 1645640.903 2491833.853 2601590.954 0 4799963.027 0 0 0 2901208.911 0 0 0 0 0 0 0 0 0 - - - - - 599.9337 25.4 4 600.0868_23.3 0 0 0 0 0 0 0 0 0 0 0 0 1391383.641 0 0 0 0 0 0 0 0 0 0 103329.9939 0 0 0 338730.3404 0 0 0 0 0 422400.1432 0 0 0 0 0 1763855.095 193197.7807 0 0 0 0 0 0 0 0 0 0 0 0 0 645727.8742 549834.5935 0 0 0 0 505163.9081 0 0 0 0 0 0 0 0 0 191013.5895 244201.3996 0 0 761972.8236 287286.7989 0 0 0 0 0 0 0 148419.9761 0 169084.0734 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235367.9978 0 0 274447.2452 300487.3298 497332.47 144461.6887 0 0 0 0 0 0 396922.387 171183.6504 317460.526 2937010.47 0 0 133828.6977 0 0 169971.6231 177369.24 0 241189.0576 0 0 0 0 123365.729 0 535099.2725 0 0 259309.2159 0 0 0 0 0 0 0 0 0 0 0 1556670.236 0 123763.6811 0 651750.1851 0 0 0 0 0 0 0 0 357626.7654 154281.9677 0 0 0 0 300396.7139 0 0 0 0 0 208732.185 0 644137.1416 0 311753.2779 0 387246.7005 0 0 0 0 0 0 0 0 0 - - - - - 600.0868 23.3 4 600.1768_78.4 0 0 0 0 1300938.168 1155904.424 0 303650.9343 496111.4715 1278398.338 1212926.992 1830642.493 2533938.4 991916.8553 619168.9945 2972454.656 1123582.6 2006336.279 846125.0413 892208.7317 824591.3034 1828542.143 975801.6745 907827.4586 976537.4974 1118096.476 1099068.491 710269.3085 4276564.385 903973.2463 1135323.219 677729.9507 1617507.639 2215020.97 1722338.095 0 1236486.096 2565457.246 1040024.265 1187624.324 1989267.948 2246641.579 1384122.412 2735080.494 1104340.378 1060118.08 0 0 0 0 0 0 0 0 668649.1856 0 968518.5447 398837.7924 383956.1191 1907809.894 1344223.657 896609.2652 2075831.17 1484996.387 1195218.725 706225.1249 0 1779451.176 1294402.62 1343040.179 1027766.331 387766.8874 0 0 1437102.697 1440962.032 1118388.408 1068285.251 581162.5739 1489527.455 1866521.036 641271.7207 1839972.433 2853267.538 1074559.395 3309587.308 3170607.293 600007.1462 1415403.708 1837773.68 337401.6084 1155338.683 870132.8001 1219011.832 0 0 0 0 0 0 1555808.847 0 1247027.354 412968.3625 3626974.367 1647313.052 1122120.976 739519.4443 679129.2362 0 1568748.697 816805.3391 1042374.861 1047631.233 755682.7998 833964.9721 916753.1888 1398022.91 1189767.79 2714332.064 0 0 1815032.73 1308991.642 2095417.433 1361991.592 1167283.399 959791.803 3633830.494 3614966.487 1320095.866 1338408.465 2031903.54 632465.1987 2456938.769 1191007.138 890872.528 1265810.737 1099729.926 728597.5838 514157.12 0 0 0 0 0 0 0 0 0 1444976.795 3496569.381 1952249.323 639670.0007 490506.3934 1656674.687 1546643.541 1202987.674 949514.8977 1849585.507 1728071.143 2584427.695 1060188.217 1264014.246 800112.2203 1290758.687 853237.2634 0 0 1397859.043 1608568.371 1933180.21 552445.838 1059486.712 2737358.401 2647129.066 1399406.455 771422.062 4208518.425 1174206.337 1900999.104 1365112.545 1414498.41 1284037.24 1862526.703 388852.2991 187580.1329 0 0 0 842892.246 - - - - - 600.1768 78.4 4 600.2789_66.8 2714998.338 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 634737.9967 522934.3201 1347633.067 988610.1963 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1760133.294 399736.9683 579152.9051 570007.8699 1031567.198 0 0 0 0 0 0 0 0 363158.3157 5594210.83 0 0 0 0 0 1220133.841 0 0 2385829.579 0 0 0 0 0 0 0 292800.4021 329526.5289 0 0 0 0 0 0 0 0 0 0 338762.3842 0 0 0 519426.9775 683469.6702 0 0 2033968.364 0 0 0 0 0 0 197487.7106 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5078472.989 0 0 0 0 0 0 737502.894 797819.6371 324782.6685 1461368.274 C07773;C19917 Ambenonium;Pateamine;Pateamine A M+ACN+Na;M+2Na-H Multiple InChIKey=OMHBPUNFVFNHJK-UHFFFAOYSA-P;NA 600.2789 66.8 4;4 600.4161_25.8 0 0 0 0 0 0 0 1267613.768 1448956.683 0 1248902.604 1496062.027 0 1061867.745 0 997457.8016 1477662.233 0 1020325.532 1929857.074 0 961910.5149 0 1399385.265 0 0 0 3424693.699 0 0 1348092.927 0 0 891546.5932 662666.6825 0 1249969.791 783584.6126 1204291.485 826528.8401 1078990.498 0 0 1394842.969 0 0 0 0 0 0 0 0 0 0 2502141.396 0 0 520592.7747 0 3056395.892 1614817.27 2917574.764 6106953.387 2537435.366 0 2026882.074 0 0 2810690.183 1236617.38 1092772.776 3169857.075 0 0 1436911.27 1855928.423 4894377.416 0 3047520.747 1680199.938 3665002.678 0 0 0 5397807.197 1704463.023 3161912.184 4050591.433 0 0 0 2313724.583 0 0 0 0 0 0 0 0 0 0 0 4289608.977 1593695.105 0 0 3988021.154 4596086.568 0 0 1285844.413 1858343.375 2352337.255 2061756.526 0 3193516.918 2022097.604 2179616.254 3759976.782 0 0 5202052.989 2403014.641 3171501.365 3658924.464 0 2824739.021 0 0 0 0 3273292.765 3758299.406 0 0 0 2164176.941 0 2451244.187 0 0 0 0 0 0 0 0 0 0 1512388.572 1135836.634 1049803.07 1612020.822 1663967.038 0 16037214.8 0 1640926.928 1660109.936 1926037.209 931294.2719 0 0 1156432.001 1801265.425 1321047.905 0 0 2715886.584 774981.9657 2586921.412 1265540.229 972201.6521 2809593.604 1177652.68 877234.7677 2509230.094 0 1442275.558 0 1762213.184 1195509.448 1299089.33 0 0 0 0 0 0 0 - - - - - 600.4161 25.8 4 600.433_28.8 4208581.497 5528030.876 6804490.432 7216200.586 321180.2081 0 1400849.753 1391850.676 0 1076760.66 0 0 2420070.368 1319615.429 1560745.627 0 1319019.917 1483284.089 0 0 2724224.686 0 0 2253174.541 0 0 1453662.445 0 1028446.5 0 2196265.556 0 0 0 4696711.982 0 0 661213.3406 1510335.908 1717265.188 2499128.39 984067.9534 1361930.472 0 0 0 3969732.755 3628465.007 3077218.796 1852137.944 13353350.71 10907629.55 0 0 2540043.374 1124995.893 0 3228423.952 5793946.197 0 2403616.245 766331.885 0 1537381.538 1540833.935 2874356.12 1168663.507 588263.4346 3333268.608 1705627.616 4557292.487 2707167.39 0 0 1022461.17 2186029.725 4179442.65 1301902.576 551597.5731 606067.6911 1552057.184 1538387.774 2447344.405 1462618.008 0 1369757.365 1633528.735 0 587728.3987 0 1123540.174 2752286.774 0 0 8673404.854 7320743.785 0 0 1866207.894 2073316.439 0 0 2289434.657 2350280.622 932542.786 1658761.841 5580385.527 11048739.33 10097876.51 2964793.656 2978353.168 1599051.793 3444169.567 4878625.345 6042749.535 3008415.778 7123821.124 6421420.038 4229556.477 0 0 0 0 0 1898430.198 0 0 0 2140108.367 1046036.152 1730535.837 1673439.124 1866803.797 5322631.045 0 758682.1373 849723.5382 530648.039 0 3042002.635 0 0 1236036.26 1530287.433 0 0 796598.8892 1317768.149 0 0 3212652.137 2051309.41 2005928.012 0 1580720.842 1265463.925 0 21345894.15 3047706.45 0 3211426.671 1730461.776 3685907.474 2688650.006 4877629.064 2435727.092 4204996.068 0 0 0 1897288.343 3492521.928 2540889.054 2566511.241 2093359.87 2970990.914 2310810.053 4354322.839 2459090.715 2705425.806 2833469.498 2393821.698 1946004.205 1551939.292 1232415.74 0 0 0 0 0 0 - - - - - 600.433 28.8 4 600.4691_26.7 0 0 0 0 52345.82085 100481.9999 1452439.703 1721503.096 2090699.185 1505660.932 1447737.153 1265312.052 2855185.693 1689410.825 2023680.641 2348558.422 1762461.464 1475896.624 2533663.991 1574297.083 1696812.256 1012751.982 778116.2472 1767603.533 1378373.42 78344.97033 2027057.508 2828489.996 1368976.041 0 2394212.51 1333313.87 656748.8706 2044365.032 2208113.866 0 1692680.189 1166807.355 1689240.363 1934604.506 1016669.933 4313084.418 1513477.53 956694.374 738983.9599 131842.2351 0 0 0 0 0 0 0 0 3287545.917 1797408.158 0 1567999.103 2306294.367 1598627.175 1238911.118 1294114.003 1535442.041 1243969.857 1066330.241 1937470.366 1275194.739 1786643.911 1865783.205 1218969.032 3562000.017 1780621.661 2195939.789 0 1644082.727 2554477.975 2504426.119 2392342.882 2193536.795 1170825.986 1574004.617 2059269.433 2364179.823 1597342.001 1689447.713 1154064.1 1234599.316 2017989.831 1062742.979 984769.2492 1542635.27 1420834.726 457201.7624 1686638.396 0 0 0 0 0 0 308433.9772 135349.5443 2208073.328 2061190.628 1801268.296 1235969.625 2676277.307 4171404.721 4045440.207 1263237.497 1098663.173 1208370.252 1890496.877 2139376.974 2974756.453 2052691.119 1063906.741 1179537.344 1777984.283 2179923.159 355435.8417 164379.0865 1750850.912 1363372.349 1052856.831 791771.8703 1324199.682 1670785.574 2275236.079 1606217.448 1325990.591 2128340.953 2959553.461 1562824.814 895290.4443 1084266.821 1165450.564 1458244.121 2175860.171 2171037.691 309446.7546 704652.5425 0 0 0 1303707.648 0 0 456878.4909 572512.2814 1346111.478 1528422.594 1021465.86 1152898.413 1101651.135 792530.3936 0 0 1503273.91 948203.0222 1798386.478 1037967.817 0 2645961.76 2422482.565 2206759.152 1647035.991 919391.3724 705873.3186 1406523.641 964894.3625 2390010.939 1521659.381 1634836.341 1429740.988 2628083.305 1196398.877 3772794.603 2149914.582 2217381.778 1231827.015 3111756.393 1298752.687 2185933.424 1494697.012 573617.8823 905532.642 0 0 0 1792709.847 C13493 Polidocanol;Nonaethylene glycol monododecyl ether M+NH4 Unique NA 600.4691 26.7 4 600.5271_57.1 0 1402154.095 1124428.78 1014448.532 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2632958.874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1179534.175 1088240.196 1494237.209 1854085.851 1081891.281 1450366.727 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 463106.113 0 0 0 0 1093202.974 1552437.596 1629674.847 0 0 1114803.304 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 741149.5267 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1313515.517 876738.2941 0 1510673.621 1201782.609 1585575.423 0 0 616201.2153 0 0 0 0 0 0 0 0 0 0 0 0 3003427.916 0 0 0 0 0 0 0 0 0 0 0 1738478.609 0 453462.0952 1317592.712 0 0 0 0 0 0 0 0 1708383.591 1935381.62 0 0 - - - - - 600.5271 57.1 4 600.6785_78.3 0 0 0 0 0 151101.8195 0 0 0 2181179.966 775194.451 3807459.72 0 0 0 422727.1679 0 0 0 0 221305.1822 681934.5698 0 0 0 0 0 0 0 0 174185.9959 329113.1162 790015.7938 224074.2607 184591.7931 0 1685500.999 1080069.822 0 0 266756.8216 308405.5753 143851.7134 1139207.186 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1902831.39 0 283793.8181 0 0 859187.8257 0 0 415991.346 563465.984 255234.2328 0 0 0 0 1379931.122 2045386.105 0 0 0 185027.3033 914540.0435 0 376744.3327 336574.1378 1713983.535 379732.6222 528080.3342 0 1388415.719 469957.1064 0 0 0 0 0 0 0 0 0 0 0 0 973478.2718 1593159.017 486662.4363 280322.1338 1552638.727 0 1004611.129 0 441260.3097 0 708482.1975 619737.2084 2674236.292 1034495.469 0 1347685.991 860455.4153 287013.4964 0 0 786098.8066 1011622.356 734261.9304 1605625.12 820462.1014 779037.7355 549240.6244 431115.4127 693766.5624 4315352.135 927251.1332 2163753.785 562873.6032 656072.2818 200119.1123 352790.8402 371147.3562 0 0 0 0 0 0 0 0 0 0 0 0 1945339.509 0 0 5857092.986 370641.2131 3414860.674 0 1547144.109 203130.0843 354368.627 656206.3656 0 1827668.131 0 0 0 0 0 0 0 1941601.967 0 0 639184.5974 196182.6287 886437.6957 1426163.861 178145.5629 0 1584963.264 1782370.754 0 953451.9383 181201.0793 0 0 0 0 0 523725.1998 - - - - - 600.6785 78.3 4 600.7447_82.6 0 0 0 0 100783.0893 248660.159 190277.7245 308955.6526 540658.4025 1063995.607 474810.8685 187127.7361 214662.0336 371920.5534 315742.7938 544092.2044 528025.0447 281467.682 370599.0164 242264.8463 225288.947 779845.8798 192472.7682 308745.7184 550226.6233 223911.33 285426.4413 203876.3894 770958.1774 195987.5204 581996.6665 397667.8501 278178.4689 487425.8173 381547.7802 0 126528.1915 303827.2598 377618.5238 531822.1474 456764.2072 567524.8605 794279.1613 740703.5129 153606.5343 171440.4573 0 0 0 0 0 0 367256.1288 252518.0586 349961.6096 398402.9924 811504.3089 433986.3427 471540.416 303375.408 475227.3444 469771.4846 424126.2178 1280946.499 330446.0807 284142.7128 271801.8527 308894.4091 234306.364 409981.2754 319565.9316 529411.3264 242460.3732 198711.2968 249824.4658 395508.9099 388787.9467 378730.9122 385225.348 304672.0819 428945.6203 403674.9615 193622.893 354028.0365 379917.2517 512556.1923 283856.6243 432841.9888 302498.5908 413569.2608 223212.3809 293591.7686 236427.7799 181332.4808 0 0 0 0 0 0 220939.3043 130870.0993 337199.2653 379435.53 593338.2291 347299.9932 335711.1757 547238.7095 593369.0139 0 372111.1169 430848.5051 278693.4735 241576.957 429840.6583 359348.6883 388255.6104 334489.2562 470976.2481 233170.8136 167717.1304 181151.1412 449448.2044 310454.8566 354545.3131 545281.7438 368849.3495 411536.9666 479227.0467 1181501.623 430587.0712 241715.7254 236588.3994 281270.8712 0 289955.9722 304200.8071 358574.3323 1098719.415 256785.5928 180049.0456 94482.94562 0 0 0 0 0 0 302820.7383 245269.7243 505352.2412 368519.5367 369458.7545 336850.4305 275958.2721 335906.5677 386650.8071 575581.3024 234460.8227 441575.5414 365149.1288 748469.3812 0 0 0 212418.9316 341061.5823 351400.4104 232607.9345 401689.4405 330678.1622 233695.3276 317403.6976 276823.1701 357792.8515 283657.3501 331763.6973 269404.6498 417171.2062 250001.5799 487880.0954 291870.1644 342485.7375 231621.8022 595767.5184 267648.842 229886.8969 0 0 0 0 - - - - - 600.7447 82.6 4 600.7499_24.9 0 0 0 0 47989.02738 0 152999.1756 427828.3776 691233.404 0 37492.41181 551621.2344 72889.63138 179601.8884 837765.08 0 86861.51939 1386108.201 505276.3166 170437.358 516964.5751 81420.0554 0 423184.5487 0 0 0 0 0 5628815.976 512991.7908 607205.8415 661401.1606 353631.2599 219351.2787 2416611.768 519842.2946 316020.5678 534377.8755 0 0 193038.9415 61076.32158 131681.0675 0 0 0 0 0 0 0 0 0 63268.96524 916332.2286 686687.8687 0 181887.0218 93609.48523 153849.8021 892168.5677 0 0 0 191722.3543 523309.1371 54428.68364 495530.7833 1423068.62 0 4969142.096 239922.1515 540416.5132 81008.80042 764288.8147 552713.8782 52387.16794 49485.31043 464825.8753 427962.9675 393192.9893 133983.809 215328.7687 96834.41995 1291167.802 0 397958.7711 445015.3374 166415.9116 63740.22241 351430.2642 1418237.953 0 37974.64637 0 0 0 0 0 0 0 0 0 424667.4977 0 316828.0099 733752.5589 749812.2144 1973732.04 0 0 546257.9759 287601.1172 25107.12011 1153838.861 1563517.726 0 443599.3716 1745627.375 0 1732037.4 0 0 0 910042.2409 0 0 1328714.537 1012244.148 0 615728.7137 129833.1595 2426657.83 389079.041 0 705794.7587 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186918.0436 175832.0399 115352.7158 144116.8941 533070.8836 176017.1108 4034184.893 3865351.287 1106002.226 414940.9518 1459233.113 988260.8126 0 292793.0279 0 434965.7464 107979.8586 0 28135.08727 221855.6376 333326.6686 946350.2187 435286.7531 1072421.644 865330.1172 476409.2319 69875.33774 875229.8429 0 427499.3112 62709.96848 1089078.15 263243.6018 180080.3279 52456.26225 0 28612.36149 0 0 0 0 - - - - - 600.7499 24.9 4 600.8614_67.3 0 0 0 0 771239.942 458206.4819 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1185308.055 0 0 1334264.995 773271.7482 0 0 1613901.565 0 0 0 0 1202944.798 0 0 0 0 0 2018527.906 582365.4157 1298591.065 0 1024108.603 1331513.373 928712.3167 0 0 0 0 0 0 511350.3006 718776.1671 0 618606.5636 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2411425.638 1787433.647 1489316.368 0 0 1908303.225 0 810152.3226 0 0 626079.0109 0 0 0 0 0 858544.0551 600253.3816 0 0 0 622025.2094 1303813.625 0 0 0 0 0 0 788589.3066 1037583.327 0 0 0 1067024.217 0 2543244.454 1690878.294 0 2072438.681 0 0 0 0 815781.9635 0 0 644463.1601 0 687115.9697 798538.0719 397711.0971 0 0 2744780.976 0 851014.5405 0 0 0 880500.4523 0 0 0 983992.3729 0 701986.7375 1949415.891 1317410.64 555253.0553 0 0 0 0 0 0 0 1314596.551 1355946.93 1170991.172 0 0 0 0 2060227.323 0 0 0 0 0 0 0 0 0 0 0 766629.6965 556228.1317 1262977.295 0 0 0 0 0 0 856137.7896 0 0 0 0 0 0 0 1067038.177 607287.6432 1205837.605 0 0 0 0 - - - - - 600.8614 67.3 4 600.8833_64.7 58654382.42 42720425.9 35256774.91 33360466.63 48270979.04 44182028.76 60146439.83 41134983.62 40895606.93 39937697.3 39829800.24 44543962.71 39019555.48 38827345.53 41787580.81 39348439.46 40505376.63 48487954.93 42742785.23 46790710.15 40961456.21 43357419.17 46690065.94 46945412.84 42560633.74 42214142.76 44208457.08 31170274.31 37041361 63895231.25 41242706.77 43621253.48 40575873.96 45415056.97 40736246.8 118652492.5 39131143.59 42648584.23 44006924.79 45291907.05 47733598.15 40768678.2 37768921.23 44252463.25 43777286.27 42728558.36 28548205.82 28903224.05 27517484.24 25622749.98 19807391.2 20942401.83 52346368.72 57132504.73 57856538.4 48831932.6 53119525.79 55526291.4 53227167.83 58528872.13 64577361.64 53940696.03 59638541.63 59591662.55 70371083.65 42832903.25 46565074.5 46850691.69 37499738.19 44578262.55 45510738.89 41356699.04 41537379.07 41064589.68 44705659.93 42908960.74 42755549.27 45707292.13 47742294.42 51106004.09 49915943.51 49063271.05 45240391.23 43503293.08 47929557.48 32164182.87 43838415.31 40658243.89 51239291.66 50000901.02 44697248.28 41585563.18 38180482.44 36612548 13095300.47 12899633.71 18272124.87 23168211.33 21906542.32 17531724.04 45451783.75 49984392.1 35184617.04 55077179.76 45544746.12 53250476.07 32862829.57 42700424.22 39350729.82 47368814.59 65523103.49 59271907.18 55889421.56 50922910.95 50138077.47 48407041.52 50679674.04 51695545.11 43944732.44 53525471.8 45117628.41 47905070 49597952.71 52770866.21 45083831.45 40303487.88 57128977.01 43675444.8 39482443.66 40794931.87 44347044 48694313.09 35346554.71 44883913.28 35010907.27 49710449.07 54353195.07 43601281.39 34525804.96 43876700.86 47889625.06 56870184.44 21677992.71 18680103.69 21854422.32 34242542.15 37635256.37 34959928.95 47158348.03 42330177.4 43092640.2 71461981.02 42813294.97 48292024.72 50189706.22 47312788.61 99236162.72 102677111.6 44479587.3 45056662.87 41095980.28 39503804.84 45634355.61 44061929.81 51891022.57 42669969.97 43263085.25 42644944.75 41918111.53 34844680.16 41340244.37 46545445.69 45694011.8 40750486.68 40802404.35 38467405.24 42785835.26 43931575.81 30700297.02 39192108.4 42894949.48 38653235.19 43318238.4 41267156.72 36140181.42 41299978.68 40834431.45 33001915.89 31677331.93 32765253.1 36818636.85 - - - - - 600.8833 64.7 4 600.9222_26.3 0 0 0 0 0 0 5596411.047 10410594.47 13123085.26 9239056.725 9490973.959 10663469.08 20566171.45 13490133.41 14340726.51 11643574.6 10568189.68 10418271.76 15123892.63 12427176.16 8663328.159 10027513.11 0 14162014.16 0 0 9297778.212 22631918.95 4564647.434 0 21261108.76 7500542.682 0 10295426.39 12545743.12 0 11477547.2 7951256.394 6920901.294 12440094.05 12652110.24 9101247.34 8269328.259 8244314.33 0 0 0 0 0 0 0 0 0 0 17970936.68 7641022.441 0 10245984.47 13268587.03 9842291.872 11647720.56 9765460.181 12357569.95 5756329.95 10116231.22 16091349.63 11282654.92 9595247.785 12841302.32 5161316.031 26351401.36 13775157.55 0 0 8030256.866 12555879.97 12307632.28 9304251.239 10972215.15 8759299.13 12921090.09 8181329.534 17174465.27 10711236.42 13818434.92 12579474.14 9243675.448 6595211.011 8982654.791 7513623.668 8137585.495 10825287.21 0 0 0 0 0 0 0 0 0 0 10666876.72 13612054.79 7667431.706 6155063.826 12375181.82 22182194.09 23721685.81 13143280.15 7453780.386 6016205.898 10151406.69 11965952.78 14056462.32 10013721.39 8021231.718 13601684.34 12110457.2 10733128.76 0 0 11159037.04 10979752.16 11547171.5 9842784.853 7607598.955 9594580.26 12775867.33 9494077.378 8599957.873 9013938.134 18917626.43 18491675.99 10466857.11 7031631.348 9018078.319 9266705.654 13446395.62 12695148.64 0 0 0 0 0 0 0 0 0 0 12146286.98 7221966.073 6557189.465 7259606.77 11318972.08 6948938.571 0 14106263.36 13595938.9 7834565.554 9759732.352 7708147.603 0 8571295.258 15056606.76 11886359.83 14041536.34 0 0 13599402.02 9607238.478 18543116.98 10428537.22 11058873.13 10677682.75 16660777.14 9415307.376 24919130.98 11443131.66 13324444.52 10888619.72 16465496.27 9701830.467 9750715.993 5448867.462 0 0 0 0 0 0 - - - - - 600.9222 26.3 4 600.9547_76.6 0 0 0 0 0 320094.6053 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399637.1181 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318281.4956 497480.0751 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393101.3296 362453.9931 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 998796.3282 0 0 698733.057 0 0 0 0 0 0 0 0 0 0 0 676876.3979 622420.9478 0 472627.4905 0 0 0 462109.1531 446616.1516 0 0 622967.9346 493634.4054 0 0 0 0 0 0 0 0 0 114443.1822 0 0 0 0 559587.5371 0 0 0 0 0 482228.4829 409676.046 0 0 0 0 0 535558.9869 116911.6439 0 0 0 0 0 0 1181353.609 0 0 0 0 0 0 0 0 311458.3343 0 0 0 0 0 0 - - - - - 600.9547 76.6 4 601.0421_67.7 0 0 0 0 657804.8953 1283663.018 350795.5664 871050.6755 0 0 586799.3656 0 0 607737.5725 2593987.582 350913.4316 158798.685 2694160.825 0 0 0 190448.9027 112842.6065 967962.7704 2010777.18 1190381.776 2108120.224 0 846836.9663 0 431697.1422 1117450.53 277252.9857 430974.6401 263620.1843 0 1651372.253 201020.4005 1286865.473 1703764.342 302873.102 522953.146 107997.3765 1315885.974 2083503.477 3029799.898 0 0 0 0 486686.2761 474173.227 439832.1921 284672.8332 0 752107.0306 0 0 0 0 0 949175.2265 1786865.514 1329133.289 0 0 0 1807686.114 0 1048305.587 0 1724858.585 354183.7568 495132.0766 291620.4452 1173251.905 0 1181558.489 1095569.103 0 0 0 0 795540.9649 474835.1499 3620522.674 0 1211105.095 809485.4946 826516.3122 509027.3005 595702.1352 228378.7754 442822.1241 597694.1879 499450.0437 0 0 0 0 378827.3621 220914.9847 1474083.893 0 472434.6931 1548022.643 1256239.067 1020190.461 0 3862284.118 1430619.895 536150.1913 635955.1032 0 0 0 0 213174.2879 1042313.515 0 122575.5708 119494.9203 2368731.856 0 0 1139157.082 1448941.236 1216236.484 1683199.046 451109.2732 436184.8107 1053119.688 2246693.306 0 688780.0084 0 247582.2686 1541616.104 479809.2771 116490.3181 119428.2909 360531.1379 0 394879.4661 0 0 0 0 291741.7316 154559.3172 1391966.725 2025882.178 417952.2746 1644499.378 501743.6599 584088.9963 0 0 0 0 1329996.808 1014440.745 0 3127749.584 0 600693.4288 386171.6699 256122.6126 137965.2469 725624.4095 1150621.823 1053464.201 0 836141.3598 2376034.953 631689.7857 613310.9945 0 643622.0628 650288.0834 809196.461 385314.7137 807553.5299 1427699.828 494896.3003 1326238.946 391348.2931 84630.69195 0 288385.7517 0 C03034;C06017;C07342;C17166 dTDP-D-galacturonate;dTDP-D-glucuronate;Quinethazone;Sceptrin M+Na;M+Na;2M+Na;M+H-H2O Multiple NA;NA;InChIKey=AGMMTXLNIQSRCG-UHFFFAOYSA-N;NA 601.0421 67.7 4;4;4;4 601.0748_78.2 0 896041.2114 476937.7766 487141.2496 0 0 1507655.685 30775.86701 0 0 0 0 0 0 2630606.902 0 0 0 0 0 3623416.939 0 0 0 0 0 0 68100.0623 0 0 1845050.755 0 0 0 0 0 0 0 0 0 1387538.91 1345776.809 451244.9096 333901.1323 0 0 729421.8617 507030.3193 1211606.88 719576.661 304000.2816 411946.5766 0 0 643177.4971 489709.0773 0 1435689.776 2555936.901 152459.8549 0 0 2681793.628 0 0 196004.3501 1765553.493 0 1829873.177 912616.8275 1758176.817 0 0 0 2185438.084 563203.3426 121427.2439 0 124545.8456 0 197850.2266 2567957.085 0 2444893.991 0 696058.9758 2693472.186 376964.8693 0 0 866499.2318 0 0 0 444078.0187 385625.5977 595140.07 443208.645 418209.382 457162.3045 0 0 1400206.932 697436.0457 844313.0176 1794567.697 0 335016.4938 0 1001170.162 706095.6859 2226136.74 0 4700745.091 1999442.489 0 4114814.581 0 173364.434 2857359.964 0 0 0 2328673.069 254296.2935 0 823306.426 0 0 0 638556.0734 90625.62231 505842.6764 0 0 294722.2696 871381.1511 1498074.39 84021.37634 1156171.046 0 0 279744.5596 246979.699 473020.4222 675719.8218 766273.4035 665938.6683 0 0 2153816.469 0 2508638.463 0 579882.0536 0 167626.1616 171359.4973 462438.6389 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202164.9367 3486817.429 0 168491.7694 0 2648837.617 0 0 0 0 683503.8587 680243.9508 789225.7098 0 C14927;C14965 N-(6-Oxo-6H-dibenzobdpyran-2-yl)methanesulfonamide;N-(6-Oxo-6H-dibenzobdpyran-3-yl)methanesulfonamide 2M+Na;2M+Na Multiple NA;NA 601.0748 78.2 4;4 601.0842_24.6 0 0 0 0 0 0 0 108978.9334 696791.8705 0 260470.5016 0 598952.0157 463989.6329 564264.3519 0 0 556175.3635 489435.9652 658836.8483 0 0 0 485682.0776 0 0 307507.9393 440926.9406 0 4166053.651 289707.5262 381793.5309 0 528264.1182 0 3491189.202 0 0 0 652879.3113 436958.3752 0 0 106482.7615 0 0 0 0 0 0 0 0 0 0 1503981.762 0 0 0 1381547.547 0 176749.4032 602842.4602 0 0 1012209.543 602011.821 0 0 0 0 0 0 0 0 1255410.137 0 512914.9839 0 469297.9717 0 765803.3782 0 1044437.101 325709.5474 444191.0654 114030.1053 944940.5371 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315112.7201 0 0 385468.9443 1554476.009 2293360.064 0 31976.16513 0 1771927.243 1399890.512 1365924.215 0 676613.8712 259124.7228 403623.1618 960029.43 0 0 737395.01 2292782.772 308824.4048 514819.6879 1139323.401 0 624380.4495 0 126867.3013 180224.2031 0 953405.1904 0 0 0 90909.4095 0 523741.5871 0 0 0 0 0 0 0 0 0 0 641394.5576 252578.9629 124827.9221 0 487235.5859 0 4379101.119 3378116.107 0 0 245979.7177 0 0 0 798776.6672 514702.3558 457046.395 0 0 783957.5657 351240.1341 570155.0288 1370289.452 292004.2102 274187.9405 463337.379 737256.4913 519059.9879 726723.1828 596508.2092 423480.1015 1911228.299 331075.7369 246229.9104 0 0 0 0 0 0 0 C04360;C05640;C17458 1-O2-O6-O-Trigalloyl-beta-D-glucose;126-Trigalloylglucose;Cinnavalininate;Cinnabarinic acid;Gallotannin;136-Tri-o-galloyl-beta-D-glucose M+H-2H2O;2M+H;M+H-2H2O Multiple InChIKey=LLENXGNWVNSBQG-UHFFFAOYNA-N;InChIKey=FSBKJYLVDRVPTK-UHFFFAOYSA-N;NA 601.0842 24.6 4;4;4 601.2062_97 0 0 0 0 1474095.635 1563621.209 0 0 0 0 819955.1187 297240.2185 226361.7676 0 0 0 0 0 0 0 59264.17683 0 0 0 1736170.79 1773617.755 0 102002.7043 0 894264.6049 0 202641.8812 153674.1853 0 0 0 173739.4647 0 0 0 0 0 0 1102698.353 1437222.1 1746317.051 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290068.0158 0 0 0 0 0 3570399.725 240811.2527 0 280207.6976 0 0 271508.0612 1744342.179 0 0 0 250959.1306 0 1610527.578 0 286767.8287 0 0 234282.9595 223035.0192 0 232100.4093 0 308441.2732 401933.584 398063.6263 0 0 0 0 0 0 0 0 87874.38773 0 82794.686 0 0 0 0 791482.3984 208669.8239 0 130475.2062 0 0 0 0 0 0 0 0 0 0 0 97124.47939 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106412.7818 134656.6979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1602830.153 0 345593.1012 287979.1501 244813.7832 0 0 0 0 C16224;C18157 Medicarpin 3-O-glucoside-6-malonate;3-Vinylbacteriochlorophyllide d M+2ACN+H;M+2Na-H Multiple NA;NA 601.2062 97 4;4 601.382_63.8 30440690.93 12012042.4 18378421.13 10725787.14 13286752.48 12333850 11942501.94 11653126.7 10645563.59 9054124.235 8782853.633 10333486.64 11076981.68 11460489.65 16615369.38 7210052.157 12119623.23 14680837.48 13580140.21 11890431.81 11078962.25 12636217.75 15659373.7 12446072.43 12041059.53 13103788.57 13034937.01 11868395.59 12130085.99 26304128.56 10127648.46 11418221.67 7992852.277 15375626.28 12520458.56 9267489.568 13252146.83 12903478.79 10983994.71 9329203.261 10894313.15 12416239.67 10751428.03 11328088.1 13011378.39 11575177.16 10478012.43 8777454.25 8564349.202 11801499.57 7596477.822 6763722.52 15172440.45 17367021.94 14019515.83 12381685.87 9217473.66 18494546.97 15920472.24 16205105.99 14606387.67 10119521.52 24263652.16 12992440.64 19831360.61 19437256.1 16712905.79 16968302.46 8589088.854 13652942.1 12207356.62 14685131.35 13124997.92 11457002.07 9058436.161 13297223.15 13128128.73 8949197.249 13055142.25 11801065.96 14086696.12 12281426.16 13925435.29 10970897.28 14625676.48 3541922.278 13315750.47 10634717.89 15442002.17 10297262.9 9755051.817 8685699.267 11879532.7 10916026.34 7647002.001 6032778.514 5985692.651 8859880.778 7748138.195 10536543.16 15202957.44 17433701.18 17124559.3 14024357.41 8777056.987 16608939.75 8961254.567 10726535.26 2432764.185 9065698.124 10286065.64 17288925.05 10054724.2 14304554.11 13951822.54 16239265.61 15412944.17 17513799.08 9390924.011 17167434.97 15242553.12 16673845.32 7036027.701 7953836.155 15464512.18 10338222.59 18872896.86 15182130.53 9105665.675 6945438.091 17649810.88 16373599.72 11299406.53 8681562.258 12450768.78 12801262.86 13787690.42 10469631.44 10754916.06 11187812.36 16053945 14903901.14 9206295.727 8134814.304 10740912.45 11285598.41 11905283.04 12396832.75 12349625.3 12782312.26 12193706.5 12152118.94 11458645.07 11704757.74 11084526.18 10080258.23 17084171.17 26220027.2 13624587.14 10178989.84 11347611.28 16205571.5 37755110.32 11742197.7 11808621.85 12452704.87 10127010.62 12285331.1 12133906.46 9640377.331 11385668.69 12213468.99 12149640.85 12523319.96 13066731.2 11137775.56 9272513.749 12069602.6 9885021.515 11760324.16 15771437.4 10812582.82 14753890 11537673.04 10946271.82 12509809.4 12429498.47 10681581.69 10271475.59 10164796.03 11235287.56 C08798;C08803 Cucurbitacin F;Cucurbitacin O M+2ACN+H;M+2ACN+H Multiple NA;NA 601.382 63.8 4;4 601.4149_65.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143817.362 197648.7535 447831.2067 1762937.889 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3808566.557 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 675143.0676 1073031.551 1322077.284 1736750.402 2082887.224 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28789883.08 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1372052.038 928929.3329 1797004.106 2614761.18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2603461.817 2545026.37 2599963.127 7522807.864 - - - - - 601.4149 65.3 4 601.4252_26.2 0 0 0 0 0 0 1639726.916 4091548.799 5194237.129 4049206.173 4276774.361 6000883.263 7322562.28 5891923.055 5705448.843 4844135.057 4283491.567 4636762.187 7372452.969 4602207.755 3513726.38 0 0 5975387.023 0 0 2703896.798 8790046.92 3297328.701 46714494.52 8615965.504 2750212.466 0 3871656.62 6481029.028 31698771.88 4305330.546 3829343.509 3663243.423 5802397.943 5695120.224 3358390.042 3836164.877 3283329.209 0 0 0 0 0 0 0 0 0 0 16945781.59 3790020.154 0 5146904.651 18282139.31 4509595.377 4569107.58 1504754.968 4305566.145 0 1889725.44 16656473.07 7285388.823 2111331.882 9014828.309 5604246.95 22240349.1 0 0 0 4165393.739 14284395.75 7005825.245 3833142.942 3047404.773 5783858.042 10663266.51 1356843.669 12296657.41 3709876.409 9325931.676 5712705.328 10632547.82 0 4173521.541 4006757.545 4561653.963 11055664.98 0 0 0 0 0 0 0 0 0 0 5370464.878 6092408.576 0 0 10699696.15 20523058.74 17986919.27 10648660.37 0 5350811.409 7012173.24 17565131.76 13190421.22 9165974.771 2713601.362 8142814.155 4748816.284 8795340.962 0 0 0 5575291.847 8341896.675 1125172.296 7683439.534 2978713.115 14841913.06 3993430.586 2866627.886 4628214.277 15401057.57 12855911.63 0 967384.3059 5120175.615 5592614.789 3772861.481 8724982.797 0 0 0 0 0 0 0 0 0 0 6591889.526 3886174.483 3936669.057 3885057.756 5174084.925 3394207.645 41789651.54 36278068.03 6731709.126 3694298.556 4796705.387 4133728.761 0 6607872.56 6358348.764 5174658.171 6476245.759 0 0 5882136.723 5045186.559 7138106.491 4748668.34 5150189.054 5221197.264 6445198.257 4499493.924 9108160.879 4558276.005 7250816.587 6102414.976 6701518.58 4633923.679 4792447.671 2813651.384 0 0 0 0 0 0 C08585;C08606;C08614;C13431;C13433;C15932;C16274;C16284 Capsorubin;Neoxanthin;all-trans-Neoxanthin;Violaxanthin;all-trans-Violaxanthin;9-cis-Neoxanthin;9-cis-Violaxanthin;4-Hydroxymyxol;(2S2S)-Oscillol;Nostoxanthin M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=GVOIABOMXKDDGU-YUURSNASSA-N;InChIKey=PGYAYSRVSAJXTE-CLONMANBSA-N;InChIKey=SZCBXWMUOPQSOX-LOIAFDEVSA-N;NA;NA;NA;NA;NA 601.4252 26.2 2;2;2;2;2;2;2;2 601.4388_25.9 0 0 0 0 0 0 11310837.18 7232539.594 6380382.308 8471046.591 8350882.455 10044393.41 19203446.82 11121155.38 10246061.93 9910717.662 9581961.988 7354408.107 14248266.58 10897972.53 10077309.75 10728671.39 0 15362937.77 0 0 5571839.456 21038825.2 3823028.463 0 17273058.06 10872547.81 0 7698745.747 9359992.744 0 9059835.327 7125605.934 7322845.596 12569304.87 11093780.55 6663071.095 7794167.682 21324032.69 0 0 0 0 0 0 2610641.403 0 0 0 17925886.76 6851208.407 0 9416990.427 13188733.55 11028485.07 9479648.244 8740145.614 10871739.7 4304698.222 13013646.45 21661293.76 8470116.903 9187762.911 14071811.1 5185546.442 23856254.02 12665494.34 0 0 9816112.407 9280610.621 13464124.1 7527198.745 9524007.046 6598464.022 8961156.069 8838772.14 16064436.75 12157378.91 11931822.22 10987085.74 10709194.15 5480910.772 8217467.792 9060702.438 8782289.189 10636571.44 0 0 0 0 0 0 0 0 0 0 11247062.84 11540004.88 6506780.531 5114506.538 12365127.46 19611598.47 21021436.25 7945369.82 7330971.305 6234194.513 8553231.535 7453259.487 11337955.01 7549249.263 7197369.052 11141201.66 10951691.69 12077326.39 0 0 10117048.11 8747074.696 9643852.865 9744814.193 7269999.235 13797057.65 10972303.29 7986142.859 8427945.272 8317016.84 12714389.48 14971368.24 7957257.487 30481313.24 8829938.831 8486703.618 11382843.54 11804663.47 0 0 0 0 0 0 0 0 0 0 8338153.201 7858946.669 5123939.175 5517700.431 8064571.823 5816961.16 0 0 9015853.551 7087117.621 7595625.543 7442168.436 0 10386679.15 14836015.01 12592031.58 10708362.91 0 0 8547402.227 10750187.3 21491217.5 7525688.579 10527857.99 10775805.85 13446344.73 10736231.99 22708617.77 12219075.74 14201368.49 13966547.97 20779863.51 10284955.94 7815449.821 5798106.396 0 0 0 0 0 0 C04103;C15892 13-beta-D-Glucosyloxydocosanoate;Chloroxanthin;Hydroxyneurosporene M+2ACN+H;M+2Na-H Multiple NA;NA 601.4388 25.9 4;4 601.519_26.3 3889428.147 9617126.839 10140686.51 14585941.43 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 485457.0694 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7227833.123 12874592.5 3444258.812 8386753.256 13900990.97 18288780.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7317515.448 6367344.735 4431336.31 8996132.283 13255677.91 10570746.42 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5821884.505 9106088.458 11404354.39 7283948.31 6525132.651 10240641.16 737993.132 0 0 0 1229925.991 0 0 0 0 0 0 2379005.321 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6797713.481 10416123.8 11529504.52 7087456.122 - - - - - 601.519 26.3 4 601.586_23.3 0 0 0 0 0 0 0 0 278113.5163 0 0 0 772379.4282 0 0 0 0 0 0 304050.9525 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 452205.8695 0 0 0 0 85405.06119 0 0 0 0 0 0 0 0 526539.9933 0 467290.9946 144822.7266 0 0 0 0 0 0 0 0 0 0 0 0 115846.7593 0 0 0 0 56751.9325 0 0 0 0 0 0 0 0 0 0 0 0 0 162683.001 0 0 0 315977.4156 499675.1546 0 2189500.832 0 0 0 0 0 162807.705 0 0 0 0 0 0 122589.811 0 0 0 0 0 156974.3415 138176.4817 0 346138.112 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 648533.655 0 862344.6624 780567.9704 869470.1763 0 0 0 18502.70652 0 0 0 0 0 0 0 0 0 0 185664.8847 0 0 0 0 0 0 0 0 0 0 - - - - - 601.586 23.3 4 601.6175_48 1850475.462 2975443.177 1432289.367 1570979.272 1813724.21 1869703.689 2348630.15 205719.8562 403211.3472 1303252.183 950252.5235 576623.4773 842580.3753 2044880.54 1387290.897 354904.6269 1508096.949 786540.4101 1671504.7 759508.8003 755594.5609 667495.2184 1186357.796 1526573.6 1547560.114 2066102.243 617343.0208 305291.0153 1622438.04 5343259.277 665055.8165 1748759.933 1481995.478 890725.2625 1200591.072 4171873.592 1658275.24 362853.1132 728555.2294 846240.7651 1553046.355 2162436.095 1974496.944 1909881.429 1454577.463 1798188.225 309424.0351 987939.0623 0 0 0 0 1087253.591 869585.9257 1531723.895 2050240.545 1549373.28 0 1492618.191 898241.5728 0 1034587.301 478651.1138 2331771.32 2787221.35 916054.7686 1811732.105 930889.696 2594948.573 652938.3178 928690.7836 1033214.757 1379916.203 1399317.363 1582099.13 3314206.027 1856913.443 2616556.167 909896.3932 2382088.259 3336813.621 2070269.369 2166660.458 2016732.414 244129.9258 1110216.387 327498.4567 1049406.975 1129032.926 1352523.405 1811388.185 0 1393505.832 1301218.794 1404035.914 660680.6873 0 0 809322.7545 885674.7557 933452.8834 942673.6151 236637.2047 1724315.359 3014993.773 1763404.153 2346277.346 625319.9635 629615.0584 2219696.234 1367328.823 1754942.954 1802914.223 4588957.708 2903779.632 962914.4212 1156180.998 340306.4553 1033806.129 420764.3545 1022553.46 1014662.767 940953.1757 740784.6013 1807239.851 1767380.547 1455590.964 875612.501 1230143.424 1044156.896 1785793.193 4012033.496 2105216.175 709931.2743 2881512.378 487979.5019 2930287.092 518155.974 1975323.86 716216.1097 1211519.796 1490124.282 498758.063 1072230.418 1334123.314 0 2513120.444 1256754.481 1133203.028 1175735.18 1991209.654 1199452.337 825133.7116 2082864.005 911983.8853 2027809.787 2639003.441 1098338.479 1186847.515 2630660.282 1380446.16 588299.7731 1788530.514 1002329.077 391955.2271 1435121.94 520617.1704 1202656.846 1098114.06 1022115.022 1165589.197 4030420.825 1054302.058 1132016.279 2560134.942 3466717.518 2465788.425 492692.6587 1726794.872 966527.1978 635042.4402 1106089.988 984147.1107 1077181.308 1935389.365 1225677.47 1446899.199 638579.4109 1159193.398 0 1059944.718 - - - - - 601.6175 48 4 601.6274_23.6 0 0 0 0 0 0 0 213517.7435 0 0 0 0 161200.7952 154812.3703 0 0 0 0 0 0 0 0 0 359329.4611 0 0 304224.1978 272021.0765 0 0 0 0 0 148507.3996 113903.6218 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271910.1964 0 0 0 0 0 187839.3753 0 0 0 0 286314.6162 261766.3991 0 0 0 209593.2597 0 0 0 0 300624.0267 0 0 0 138769.3011 159711.7196 0 0 337966.0583 242144.4379 0 321466.3158 0 0 0 0 130943.2733 0 0 0 0 0 0 0 0 0 0 223641.3863 0 137866.9074 0 0 0 137394.5977 0 0 0 187656.0525 0 210472.9992 0 0 169467.5927 534452.6474 175274.7248 0 0 242122.193 0 0 0 0 73684.07322 0 0 0 746024.252 0 0 0 0 0 0 345555.6116 201263.608 0 0 0 0 0 0 0 0 0 0 63579.8252 0 0 0 126977.5902 0 0 0 306147.2119 0 0 0 0 0 338290.0816 138247.2399 0 0 0 0 178188.378 140508.254 98577.16777 0 0 323208.6193 668154.4537 491546.1011 0 121200.5911 296397.6957 63064.91483 189900.293 0 0 0 0 0 0 0 0 - - - - - 601.6274 23.6 4 601.7576_24.6 0 0 0 0 0 0 667173.4809 844412.5235 651847.195 272386.4507 623133.2498 658940.2878 1227488.907 994225.835 1183848.208 562921.2499 559354.9819 874989.1603 1568393.386 682551.8214 694733.3731 815314.6095 0 1170794.073 0 0 687847.6932 1620975.649 558165.242 9965383.957 2849180.559 773172.22 697734.2867 840621.4016 920653.0081 8039978.87 589322.7959 438849.949 200673.6321 558048.7902 597967.3267 469072.669 891222.1064 908602.6658 0 0 0 0 0 0 0 0 0 0 3969675.35 826167.9585 0 0 3271554.948 1537593.052 255926.3446 1213583.529 2042479.369 0 450798.3339 1660317.565 2268245.33 478813.4748 2563569.503 0 3070086.299 4225664.083 0 0 0 3452325.32 2022253.306 1224223.224 1473160.901 206094.2605 0 373349.0767 3895986.986 2096785.124 2338733.123 0 794168.6862 0 2175480.753 0 0 1014492.786 0 0 0 0 0 0 0 0 0 0 2048951.198 349625.1057 999748.2145 488062.9077 1645893.972 4885234.788 2643260.668 3624704.762 988679.6729 1657482.106 1599237.106 2565646.03 1892396.139 2209338.041 2386464.398 2836908.393 0 1101863.666 0 0 0 2515376.351 1289163.3 0 0 3782544.368 1783234.034 1210275.25 0 0 1518059.141 908914.5024 1112165.603 0 1674306.982 665670.5059 842862.843 671296.9424 0 0 0 0 0 0 0 0 0 0 1246230.577 439663.672 469249.4631 604483.7788 910142.1077 505680.4503 8838918.204 9750632.686 885522.3533 552700.4708 1676182.888 651442.7989 0 600272.3462 1049805.965 687483.4283 1046517.436 0 0 767046.2172 580074.8922 1158955.861 904917.3685 697896.4823 1666783.58 1366676.495 784268.9204 1143972.614 783380.1376 1244667.829 641201.994 1211570.792 1203830.779 829143.1794 487765.2404 0 0 0 0 0 0 - - - - - 601.7576 24.6 4 601.8281_27 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2306553.391 0 0 0 0 236328.0567 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 107827.1636 0 0 266045.0793 0 0 0 0 0 0 0 0 0 0 362246.823 91759.27494 0 0 0 0 755019.9738 0 0 0 0 355072.5434 0 0 228766.542 0 0 0 0 58490.47611 0 970747.8647 74614.7113 117396.9307 0 0 0 0 0 0 0 0 0 0 0 0 379897.1972 0 0 0 874167.1161 495999.6944 0 0 0 0 172928.9231 369520.2563 869463.9092 0 187609.087 0 0 0 0 0 210409.6788 0 0 0 0 506370.5977 0 216659.9933 295973.0276 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 117806.8706 0 131812.5818 67015.79354 131315.1257 107742.1794 0 835700.7189 0 0 0 0 0 0 0 0 165002.6972 0 0 135004.9053 144424.5367 0 0 249438.6349 149670.1226 0 0 209006.2003 0 0 129388.4258 0 157993.5083 135063.0047 0 0 0 0 0 0 0 - - - - - 601.8281 27 4 601.8835_65.5 8294582.848 5056874.213 4975944.207 2661115.259 5863169.109 5351497.26 4805223 4895966.24 4335393.606 4651125.43 3695413.529 4845127.251 4095741.174 4366633.838 3139972.105 4129753.519 4736659.582 5510089.888 4955186.611 5982513.18 4943023.032 4511051.18 9623411.994 4660588.065 5206148.587 5956598.416 4913800.633 4445853.44 4132991.442 4281608.956 4857028.028 4786673.12 3340933.668 3962319.238 5553120.35 4686450.036 4111710.867 5038270.08 5374719.247 5231194.149 5256253.712 5066087.463 4436648.94 4701449.022 5279515.076 4816399.539 4811900.398 4906993.439 2910354.873 2754070.232 1409451.341 2632200.775 6513219.68 5932993.773 5912623.649 4398377.391 4561465.816 5889177.701 4349765.992 4875675.01 7173463.942 7013573.133 5259274.314 5204990.301 7464514.921 6797525.703 5633718.788 4100873.885 6484293.984 5333950.369 5605433.68 4616094.858 5261683.563 5146388.426 5235062.856 5189627.155 4456574.437 4695457.91 5763713.627 4941167.116 5013658.41 5504772.81 5051480.321 5044203.421 4880719.56 3231427.339 4129021.232 4856754.818 4576329.892 4725904.923 4209678.922 4994189.679 4561444.839 4694918.451 3103874.31 3298454.851 3894169.141 3474528.629 3479762.419 3384717.196 6284194.686 6033723.925 5280245.098 5043640.075 4215434.534 7005707.242 5074452.531 5030786.892 5651085.857 3682660.091 3610668.554 6335539.99 7957611.628 4998727.954 5080985.162 5229240.702 5188676.763 4177154.868 3409519.873 4416797.177 6178409.158 6167332.841 4146058.761 4850866.813 5550403.782 5049473.185 6036911.888 4679446.085 3578738.069 5073305.874 3728790.441 4450820.952 4026770.629 4506875.31 4075118.954 5795487.439 4856764.337 4503863.263 4353357.352 4198900.295 5324585.397 5745886.982 5959545.301 3591868.123 2262866.464 3552839.446 4253186.894 2756837.456 5967162.097 5673757.736 5780723.12 6302327.305 4330371.033 5497520.224 5027264.237 4135071.552 5098147.888 6145131.126 6390083.593 4088009.917 4556144.977 3625244.431 5934530.021 5504447.437 3645676.403 5422636.621 5373732.264 5797539.582 5440825.761 4273928.789 4244681.406 4685894.841 5787366.778 5906097.762 3228198.999 2538043.462 3412256.807 6244058.008 5052398.934 4621150.413 5017734.208 4507919.316 6118361.214 5233106.06 4354959.257 5915589.194 5685991.85 5763166.054 4076980.336 3727175.767 4106952.273 - - - - - 601.8835 65.5 4 601.9252_26.6 0 0 0 0 0 0 783749.9319 916354.8073 1372776.901 1744803.925 2130768.869 0 2639678.609 1503435.534 1702783.884 2390428.222 1330814.709 1031619.424 3035913.549 1961684.357 1644791.988 0 0 3680683.382 0 0 855238.1177 5368623.401 694008.7803 31869579.26 0 1242454.846 0 1508943.333 2834164.182 24207436.23 3222348.968 0 1381185.195 1861405.655 1821915.741 1798658.53 1288368.948 1074631.453 0 0 0 0 0 0 0 0 0 0 5153314.031 627541.4199 0 2493236.192 5083805.521 0 1722504.891 0 6220483.271 0 0 0 5394919.007 2015128.642 4166153.62 0 8077781.064 9394913.6 0 0 4773083.216 7783975.249 5097954.906 0 0 0 3140048 0 6480764.073 6822469.691 3928611.825 0 0 3477525.97 1834762.314 1590047.54 0 0 0 0 0 0 0 0 0 0 0 0 7286031.092 8045539.499 0 1120672.95 0 9457644.856 9065815.011 3918171.275 0 0 8770431.698 1716719.794 4472449.207 2908232.162 5673028.034 11219808.2 8074127.91 0 0 0 0 5959271.781 4537003.949 1166932.642 4116704.197 0 2883622.193 1259223.861 0 4948983.051 10172710.05 4065301.657 0 0 0 3457596.59 4557195.656 3715288.48 0 0 0 0 0 0 0 0 0 0 2415268.347 1387637.761 1487306.564 1115401.743 2151007.585 1405092.359 26551243.32 35027547.98 2310743.086 2132322.849 3297095.495 2325931.063 0 0 2780124.907 3050165.472 2475117.438 0 0 2144296.454 1782276.077 3546025.832 1935803.634 2513758.334 1971202.786 2380359.152 2011331.914 4234666.863 2876940.875 3254323.953 2235448.722 3293989.47 1752251.852 1518727.896 1258362.154 0 0 0 0 0 0 C05086;C19460 Cyclosporin A;Ciclosporin;Cyclosporine;Methyl selenac;Tetrakis(dimethyldithiocarbamato)-selenium M+2H;M+ACN+H Multiple NA;NA 601.9252 26.6 4;4 601.9428_25.8 0 0 0 0 0 0 3165583.664 2818787.984 3382457.77 2524378.516 2687739.334 3657705.239 5104320.312 3603600.753 3368006.343 3022077.601 2770183.563 2912891.055 5823785.633 3210289.984 2816423.336 3075393.446 0 4555564.925 0 0 2998587.152 4890050.424 2108110.057 0 4781229.546 3043362.124 0 2785510.723 2829939.033 0 4236925.444 3333348.392 2541985.502 3514496.477 2950741.869 2965069.327 2869060.183 9928932.6 0 0 0 0 0 0 0 0 0 0 4785274.303 2956317.658 0 3830694.458 4277010.397 3051285.916 2962645.449 3507746.584 3676368.745 2836371.732 2953527.087 5405767.482 3267356.965 3219571.094 3275860.462 1902182.109 9666869.618 3816719.577 0 0 2406078.084 3358969.71 3713962.534 2945293.764 3055862.717 2771066.6 3287722.409 4046276.551 4599110.307 3913777.276 3834964.744 3026265.115 3219968.278 2246658.715 3300922.744 2428954.014 2907895.997 3290105.885 0 0 0 0 0 0 0 0 0 0 2717730.63 3799096.096 1920225.01 1554446.171 3680199.076 6471469.726 7830682.897 3941852.464 3115857.836 2223761.731 3075202.467 3559821.363 4523997.696 3308149.146 2300099.728 4408275.506 3998511.294 3108974.237 0 0 3175438.113 3241068.178 2923580.277 2862629.959 2860800.29 5571044.03 3799445.072 2627370.414 2940841.491 2553566.258 5054421.159 5216449.772 2729287.43 8525711.372 2511949.731 2918199.958 5503910.029 3690093.493 0 0 0 0 0 0 0 0 0 0 4352191.399 3116918.267 1947719.645 2419956.67 3593961.481 1380080.772 0 0 5258195.7 1957604.612 3059904.85 2638356.344 0 3941312.029 4909683.405 3848672.72 5036757.463 0 0 3137131.445 2959147.819 6013895.963 2617877.449 3830383.316 2839899.041 4744293.453 2818462.268 8840970.691 3432293.854 4135390.988 3905754.093 6585611.068 2517676.285 2085042.886 1256345.734 0 0 0 0 0 0 - - - - - 601.9428 25.8 4 602.0256_23.6 0 0 0 0 0 0 922268.5049 30480.92478 230306.2726 0 169516.356 722807.076 191847.879 131997.749 349337.5694 126855.4162 0 131949.5453 239610.3073 494185.6459 466613.2978 0 0 0 0 0 0 688188.4134 0 0 481011.8295 199327.1674 0 323444.4981 406812.9659 0 0 1305769.884 0 93639.56484 267080.8513 0 101512.4548 174542.4113 0 0 0 0 0 0 0 0 0 0 146382.1135 60122.466 0 512471.7992 1015340.644 0 147488.7707 0 0 0 0 248411.0144 0 243011.9336 324412.3778 378269.2864 204456.3948 0 0 0 252560.3674 0 327537.92 542227.2735 268382.8138 0 688505.3421 0 294304.5769 144341.0647 315871.2466 1981340.934 407006.9112 0 122231.6133 128809.1923 0 398575.2228 0 0 0 0 0 0 0 0 0 0 365762.445 1078297.698 0 0 0 1122805.791 0 0 0 86906.05527 403965.3584 0 491607.2968 995288.6929 97443.40229 276220.1057 0 503603.0369 0 0 80173.50104 0 368545.8638 0 0 0 256190.0667 0 0 571332.6722 439353.9223 0 0 0 162242.948 0 384782.4179 0 0 0 0 0 0 0 0 0 0 0 239696.553 491748.7053 91136.52923 0 264468.244 112584.4223 0 0 307778.2193 154372.2758 388954.808 230536.8951 0 27179.73822 53900.45572 188117.3798 1963037.258 0 0 187984.9888 211478.3967 0 426652.5668 293662.1289 0 204206.2447 379121.9759 1014248.432 427963.1997 429476.7199 392495.3306 234778.08 464220.5527 0 0 0 0 0 0 0 0 - - - - - 602.0256 23.6 4 602.0331_78.2 0 154025.7115 0 0 894846.6434 479919.1646 423403.8186 112472.5496 0 0 323004.9397 0 0 0 47483.25224 0 0 0 0 0 158370.1128 365636.9242 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 443687.1665 0 75306.25682 902407.9907 577001.6631 141108.2671 469668.2956 532572.2118 782335.4985 233477.7381 346726.7062 308767.1079 371353.4297 178378.9855 1419534.839 269392.0652 296894.6429 0 499173.799 0 0 0 0 0 0 0 0 0 0 254428.9027 338695.7337 284225.452 0 0 290046.3597 159057.4101 164765.2628 176292.1231 0 864506.9645 131156.9547 328438.1295 0 110177.1758 0 231003.7155 0 406317.2577 1103850.302 0 0 377133.8656 283245.9586 0 0 592277.1612 0 370902.3497 281581.6749 349784.0547 300525.0663 216908.7024 246035.4885 112963.0612 256261.8481 0 0 641366.9114 171701.725 0 351142.1942 632296.8837 0 0 0 247668.8271 272015.6873 0 159787.4047 0 91825.49534 0 0 201185.8224 399947.5251 0 0 0 0 0 0 316555.1709 0 0 0 0 0 0 1236978.61 405814.7658 0 249642.9128 401833.0718 364148.9562 446257.9871 262371.8318 313548.3924 279961.5253 294542.2057 235862.806 262428.5436 141174.3622 162219.4861 0 0 0 0 0 0 0 0 0 0 457269.5067 0 0 93920.21805 147184.1746 0 0 195530.7506 187490.5962 641867.9632 0 0 0 0 0 198877.0417 0 0 575428.9437 0 31600.09763 0 0 0 0 715110.7248 517237.5447 336853.3355 401105.0958 321146.7534 935083.3692 - - - - - 602.0331 78.2 4 602.0919_24.3 0 0 0 0 0 0 431019.9047 397311.3191 401294.6205 1198810.675 785254.4131 509504.1541 793682.4523 492602.1617 683391.7355 532064.5464 312164.1718 299677.8383 1154485.48 514662.6007 396313.7082 0 721429.1259 1337188.054 0 0 347924.3513 1074320.52 272296.4677 8871542.082 802132.4282 537830.5894 0 387318.8853 949096.2494 8222783.813 499010.2365 715411.1932 469855.5622 448988.3791 804149.3316 195098.3227 440433.3109 290227.1906 0 0 0 0 0 0 0 0 0 0 1299105.756 107801.3601 0 1074605.228 1247704.5 0 3189485.052 127458.3119 3702086.265 1750442.682 0 1202408.152 1766269.971 0 1722110.336 1955653.037 1732874.251 995925.2838 0 0 0 2855665.464 2581878.27 0 1804166.469 0 2518948.622 769070.0926 3483623.35 861412.4186 1118102.236 2414555.319 1549877.39 1260342.325 0 0 0 1995046.965 0 0 0 0 0 0 0 0 0 0 1274725.833 2550569.376 0 0 2660175.709 3933927.074 2527431.448 1187354.55 0 470334.4465 893012.8742 1668364.717 1580400.921 994174.8303 1246692.193 4142927.658 1135022.752 1326106.875 0 0 0 151352.186 756094.9458 0 0 3539362.229 1938118.818 407084.3375 0 1241758.861 965607.2449 880789.4103 0 750489.1583 659458.916 789235.9099 833637.1838 2076445.782 0 0 0 0 0 0 0 0 0 0 1035221.567 338106.9134 473065.4725 472789.5909 728079.8502 520660.8531 7546067.895 9336094.454 1805889.247 352239.3728 887636.067 1178280.242 0 628095.3114 548740.0652 702327.329 741562.7826 0 0 583246.2474 664786.8955 850942.0276 598567.2744 622658.2563 656197.5136 763023.5146 744803.7218 1324214.469 609607.784 609323.7554 1059335.315 942426.6899 609994.2638 324578.8937 226057.688 0 0 0 0 0 0 C20658 O-Acetyl-ADP-ribose;2-O-Acetyl-ADP-ribose;AADPR M+H Unique NA 602.0919 24.3 3 602.1745_23.6 0 0 0 0 0 0 0 31965.02632 0 0 0 0 0 180814.2753 0 0 0 0 0 480687.3394 0 0 0 179122.6142 0 0 0 1074339.879 0 598547.224 0 699505.6602 0 0 117169.8956 986298.0129 0 0 0 70687.50921 138422.1362 0 29980.16897 786572.3087 0 0 0 0 0 0 0 0 0 0 530363.9423 0 0 283796.6735 0 0 0 0 521710.9013 0 0 106245.29 158828.7457 83305.93097 1095810.635 0 154661.2161 0 0 0 203157.4353 398064.8846 131491.3468 217548.2406 413383.846 157042.0919 0 1554573.356 165673.0656 353246.1946 245143.2686 0 202355.0363 0 407495.8645 423237.5609 1001859.231 0 0 0 0 0 0 0 0 0 0 0 350742.3346 181670.1554 91432.87697 326761.7805 123009.7587 169144.5555 333636.2187 0 298634.8637 0 120239.9406 750827.8543 381212.723 148001.2127 447975.1363 380507.2438 0 282368.8543 0 0 1770958.135 196279.691 1475178.53 0 180012.0884 0 156600.7928 343571.2382 142263.6983 571257.6107 303896.801 0 352728.287 327339.4831 312817.8934 130355.6316 579004.9758 0 0 0 0 0 0 0 0 0 0 0 103253.3791 0 0 521080.5248 850369.1818 0 1043831.185 2183571.442 224045.6641 325210.6951 223702.4304 0 0 139369.4729 306292.6176 0 316513.7128 0 0 0 0 0 0 97447.60493 73253.20248 0 0 1008146.999 0 0 15657.43118 233656.6383 178846.5313 0 0 0 0 0 0 0 0 C07030 N-Acetyl-O-demethylpuromycin-5-phosphate M+Na Unique NA 602.1745 23.6 4 602.1948_94.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 99194.69447 0 358302.8612 0 0 0 0 0 1098582.317 0 0 0 0 0 1011568.355 0 0 0 0 0 94265.50023 0 0 0 0 0 0 0 0 0 121961.0787 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114750.1449 121255.8824 0 0 398043.6833 0 0 0 0 0 0 0 0 0 0 0 0 382091.4918 0 0 173102.9448 0 0 0 0 0 0 0 133927.6407 128486.4293 0 0 0 0 0 0 0 0 0 0 210296.0539 0 0 0 0 0 0 0 116868.0145 133330.6164 0 0 0 0 0 0 0 0 251023.7271 0 120848.8723 0 0 353204.3454 1471170.207 0 182721.4044 183325.2876 245243.4464 580463.6406 0 0 0 0 0 0 221861.3212 242743.4554 303142.1742 0 0 0 303487.438 316790.2971 0 0 0 0 341167.309 386808.6531 0 0 4828141.381 275545.5569 0 297683.6596 216686.6494 375518.6085 512175.5306 0 0 286223.6358 1088249.61 399261.8205 323302.5601 0 364402.4201 317582.853 354928.0712 595001.0922 0 313552.7348 309676.0671 0 297180.8641 0 0 0 0 - - - - - 602.1948 94.5 4 602.2242_23.5 0 0 0 0 0 0 0 0 0 677952.1379 848026.5399 681878.2105 1249589.483 0 0 142359.4276 0 0 0 517254.9644 0 0 0 433241.9727 0 0 0 0 0 0 239698.8621 467186.3087 0 444627.689 0 0 37349.65401 0 135398.4648 174938.1008 60200.94817 0 0 99143.43759 0 0 0 0 0 0 0 0 0 0 151125.3081 179699.0004 0 0 131974.3706 0 252518.4992 313207.0143 736972.1306 0 158663.573 437398.2569 128404.0717 1009116.445 879722.6969 190375.0784 174134.1048 603613.9291 0 0 106585.9855 161734.6501 300759.302 198681.9525 983633.8352 350908.8762 154283.1267 134980.3916 548961.5847 183271.59 308119.1971 0 695460.9725 225137.8081 106753.0545 138929.5738 204061.7588 221359.6655 0 0 0 0 0 0 0 0 0 0 182185.3996 187950.9278 99610.32159 0 89180.56035 127079.47 762699.4758 0 266001.0341 90998.0035 254498.5345 0 970040.0511 0 278988.4928 200407.3023 679604.4396 142300.8577 0 0 0 136435.0094 240771.5631 0 209972.9389 0 166413.2715 102121.1042 0 407111.2811 152869.3239 1362098.939 212158.0986 0 91693.38273 184248.3579 0 207109.0891 0 0 0 0 0 0 0 0 0 0 165160.224 178783.116 30078.82372 0 0 0 0 0 492162.5201 323278.7053 571353.0407 385158.5952 0 0 900322.0803 298915.7913 418484.2462 0 0 0 0 1000609.194 0 797990.5882 330096.1958 0 76594.99289 455124.1965 0 170674.5485 529197.8214 95908.44558 0 75370.97265 0 0 0 0 0 0 0 C11194;C12011 Morfamquat;Morfamquat dichloride;DMG-MINO;9-(NN-Dimethylglycylamido)minocycline M+ACN+Na;M+2Na-H Multiple NA;NA 602.2242 23.5 4;4 602.2551_23.4 0 0 0 0 0 0 0 139170.4477 0 0 0 0 500427.5801 106396.2919 1166199.501 0 135819.7574 52373.34877 190202.1366 398700.3696 998956.3527 0 0 590308.5743 0 0 0 0 88952.58452 0 308774.2833 0 0 0 194279.0699 0 149974.0535 116119.7105 0 0 346145.3769 1669891.031 233032.699 0 0 0 0 0 0 0 0 0 0 0 0 219726.4478 0 0 86183.90427 195098.7313 353343.2006 0 0 0 0 317108.9047 890192.5443 0 0 156250.9242 2495753.893 0 0 0 251009.4867 0 852364.7334 0 0 201829.4846 906996.2181 662655.2138 343586.9675 0 597645.7259 632523.7934 164006.5599 238453.4557 451176.4103 125234.7945 85342.25472 165951.882 0 0 0 0 0 0 0 0 0 0 108571.0678 152185.4136 104081.2909 102849.532 533413.2162 219356.9119 352860.6744 1143891.826 0 52151.47004 0 749114.0454 1614559.186 402530.0654 115147.5892 725294.9997 0 271226.4575 0 0 233365.5704 0 154563.6638 126948.5325 537620.7282 483188.3261 0 142981.1399 0 0 428859.8831 0 303284.7416 145442.5575 228592.2684 209009.5072 73750.61953 0 0 0 0 0 0 0 0 0 0 0 180462.5046 167836.8865 175948.1452 328691.7848 158155.4808 0 0 0 0 333936.7124 178985.2867 200053.2165 0 0 0 1827786.849 0 0 0 156131.2558 506446.5841 0 271948.354 198139.266 144435.9633 0 227737.6121 0 274860.2882 478715.7814 424176.1161 187405.4287 228257.9696 147273.5771 0 0 0 0 0 0 0 C08870 Labriformidin M+ACN+H Unique NA 602.2551 23.4 4 602.4069_28.3 0 0 0 0 0 0 0 0 0 0 312151.271 0 0 0 0 0 0 0 0 0 0 0 0 627120.0479 0 0 0 538252.117 0 8912816.425 0 0 0 0 0 22235667.62 0 0 0 0 418920.2175 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2085203.712 0 0 0 0 0 0 2929518.561 0 0 3692411.077 0 0 2220633.101 0 0 2132528.389 0 2314712.743 0 1871898.029 4984611.184 0 0 0 0 0 0 0 1665873.741 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6970552.219 0 0 0 2280767.656 0 0 0 0 0 726044.4224 0 0 0 0 0 0 0 0 0 0 0 574599.3923 881021.9966 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 765885.6803 0 924083.7881 0 1101693.395 0 0 0 1534981.588 2376595.419 1256103.737 1611744.662 0 0 0 0 0 0 0 0 1142042.709 0 1152165.075 0 3730565.284 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C07553;C11903 Vecuronium;Methanophenazine;2-(23-Dihydro-all-trans-pentaprenyloxy)phenazine;2-(23-Dihydropentaprenyloxy)phenazine M+2Na-H;M+ACN+Na Multiple InChIKey=BGSZAXLLHYERSY-XQIGCQGXSA-N;NA 602.4069 28.3 4;4 602.4307_26 0 0 0 0 0 0 10908541.87 14556155.2 16794234.79 14825556.98 16232070.95 19514557.06 20944421.24 21074992.58 19196151.95 21333919.89 16169723.6 22951596.16 30426597.63 21447732.12 11275853.52 21386752.91 0 18303342.95 0 0 11447481.1 19343546.92 8888366.936 0 25203870.19 10083592.48 2970387.897 17633122.66 25260729.9 12210689.87 16969720.62 14897530.01 15531870.48 17808047.11 13157217.58 11668755.35 19978460.93 14094778.98 0 0 0 0 0 0 0 0 0 0 34374931.55 13874959.03 0 15666204.25 17208495.52 12113108 18007893.9 21180655.64 27351374.48 6922381.803 17020822.5 17979334.03 22854657.72 18961630.99 17021188.91 11183182.8 22390048.31 22509984.96 0 0 15581566.27 14797723.42 15088876.61 14215574.11 12280132.22 13007569.4 15309339.01 11168287.77 18473050.93 20292104.09 15825151.95 18590574.74 24614860.23 9920872.44 12573890.83 11553697.81 16105337.5 19546994.96 0 0 0 0 0 0 0 0 0 0 19046228.4 29384783.51 7592769.377 11093657.18 17243670.13 28395949.07 32804385.86 18181385.03 10461784.89 10158412.09 18699873.67 20619553.43 21811832.89 14250020.22 13458042.56 23690082.44 17100493.38 15581290.57 0 0 12189798.61 29951677.35 22345333.37 19258753.52 12099808.57 12759254.89 17457283.86 11288300.71 11153699.12 12877904.85 25224437.77 25629118.01 8947219.41 11141189.64 12349416.84 12758531.34 14840012.75 16609917.09 0 0 0 0 0 0 0 0 0 0 21116148.96 13302726.81 10022859.27 10179701.4 14628462.25 8794189.841 10810078.55 15122144.9 24762057.64 15760115.09 17613120.94 14152762.43 0 11939414.67 22418060.56 22285786.83 26060247.66 0 0 20484452.02 13606634.6 28112917.07 13537561.22 16304442.28 15141867.59 22954769.2 12981090.59 37385083.64 20042518.2 18103248.91 16655540.81 22868362.36 13980426.35 11159792.88 4546539.127 0 0 0 0 0 0 - - - - - 602.4307 26 4 602.4485_26.6 0 0 0 0 0 0 9778904.58 11557225.64 9003783.997 9796040.702 12241187.66 14606419.47 16294807.64 11640496.97 14192080.87 11222872.9 13485147.64 12307135.83 16519691.35 11948760.96 8709454.492 11770679.18 0 19678880.35 0 0 12850558.22 15144045.54 13970083.43 0 11473676.37 14104870.84 0 10429862.61 14302796.31 4902415.316 10220053.03 6700693.665 8039064.91 11939511.8 9014896.36 8390321.42 12288086.53 10672987.44 0 0 0 0 0 0 0 0 0 0 15414804.11 8859719.076 0 12080294.68 18837600.7 11364730.95 15172767.44 8099415.051 19927848.87 6047962.367 12258237.47 10511043.48 15898341.98 11383257.66 12369921.28 6648761.119 15532398.24 15522831.87 0 0 15941472.81 12112442.73 10224685.3 10703974.54 13339572.65 6453451.452 17114334.24 7601180.014 12200361.51 11429188.03 9927797.941 9449872.882 15433395.57 7624473.412 8215671.278 9933835.341 9161993.819 12857183 0 0 0 0 0 0 0 0 0 0 20113347.48 12580326.76 6586506.805 5351063.833 13879241.04 23522299.64 25635151.24 13286876.61 10383943.03 6048078.553 11322408.65 12920023.28 13669896.09 10718022.3 8660401.982 17487956.2 11147049.8 11845914.54 0 0 9835318.051 10194136.95 9878545.33 5584415.164 8607277.223 8614788.071 12727693.37 9227506.464 9156611.431 10917267.83 18569696.71 20018503.89 8887583.571 9630353.885 8084447.987 10149775.8 12663655.32 13692531.64 0 0 0 0 0 0 0 0 0 0 13934197.87 9680213.274 3919056.941 6804507.98 10206068.68 5010281.377 0 0 17303379.8 6937810.65 11527548.18 10300339.25 0 8362939.547 20068813.86 13904265.41 22169886.14 0 0 15122073.27 8906776.339 17144053.64 8955322.857 12762700.14 11505196.86 17222725.73 9718836.464 23054201.38 12534480.58 10897136.99 10835204.03 13960267.12 9018730.648 7876292.146 3879619.717 0 0 0 0 0 0 - - - - - 602.4485 26.6 4 602.5228_26.8 5310674.292 13180060.99 0 5000974.38 0 0 0 0 0 0 0 392065.6959 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2936427.265 0 0 6444398.286 14605015.26 0 0 0 0 0 0 0 0 0 0 948037.64 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 528186.1042 0 0 0 0 0 0 0 0 3993469.27 6538163.31 5563883.308 5952974.19 7177760.511 11125025.54 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10622404.05 4644777.016 6335713.883 7349850.613 8673325.374 7796261.371 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4548755.741 5105395.452 7557584.467 10412954.32 C18137;C18138 224455-Hexabromodiphenyl ether;BDE 153;224456-Hexabromodiphenyl ether;PBDE 154;BDE 154 M+H-2H2O;M+H-2H2O Multiple InChIKey=RZXIRSKYBISPGF-UHFFFAOYSA-N;InChIKey=VHNPZYZQKWIWOD-UHFFFAOYSA-N 602.5228 26.8 4;4 602.5755_55.6 11230657.95 9937725.712 5099016.998 5071683.279 21124457.01 14657834.07 6707211.281 7435875.304 7672667.87 8249910.561 8348214.011 8022717.936 7458057.287 7876726.312 7160031.9 8486265.038 7284685.015 6519580.633 8154406.589 7319266.203 7285450.13 9071002.38 5938462.036 7334136.797 7636671.759 10222015.12 6810105.637 7227910.589 8065848.967 7840956.36 7747681.48 7576039.69 7218397.502 7985397.153 7729476.485 7609135.454 7374404.007 7704214.078 6807977.838 7302789.991 7882456.929 8436807.309 8683100.857 8289036.362 19147910.83 10577499.14 8195207.235 8060475.532 7476786.588 6595427.211 10993969.8 12997216.88 5273229.578 21116142.4 8728849.049 7356911.396 12060521.71 7524781.874 8107819.577 8121591.444 8033848.194 8494086.507 10974618.9 7535632.914 7549167.944 6248023.476 10543885.39 7455323.283 7964232.985 7795536.921 7994014.732 8670262.03 4319430.113 7509023.634 8056049.732 9980727.171 8989836.011 6987563.97 7951319.173 8023546.75 8325297.809 8608116.729 8314391.858 9187523.093 8527072.713 9210819.524 8317723.33 8430721.688 7931628.297 9211128.939 7582890.445 8140351.208 7275681.157 11641802.89 2024066.834 2159122.05 3671882.562 0 7963909.97 693725.7722 3079224.383 2622285.26 10767153.66 9108906.078 9271387.899 9594020.031 9541779.171 11664946.73 12376833.68 7211516.362 9846164.211 7309597.116 13523750.89 9754940.955 7858743.789 8831050.856 9166353.319 10149973.33 9201250.656 9921049.266 2849893.988 2904816.389 9610657.386 9603921.991 9754664.865 10322889.62 9537048.318 10373147.64 13735218.82 10191437.15 11649036.58 8383915.332 10738432.75 9311741.93 12389001.35 8959508.384 9112105.882 9428318.734 11885246.18 10192671.75 6558276.667 7037997.692 346589.3923 5171121.098 0 5020609.955 11920003.7 7732326.905 4500007.071 4885334.341 9028196.17 6737274.25 6491612.175 6513006.135 8313077.023 8136804.927 8816445.258 8336559.407 7107389.341 7748931.747 9845425.089 10719484.09 27692734.27 8546096.085 8445687.78 7930267.071 8007781.624 4596015.503 4509012.687 9552592.758 8885885.561 8246268.028 5586305.728 7856106.654 9833088.593 11629723.76 8866210.224 7029142.429 12511398.57 8254375.445 8490905.715 8414373.995 8872480.072 8331457.293 9330300.602 10338199.09 6631021.177 5445047.719 5769953.263 4187336.233 7165762.672 - - - - - 602.5755 55.6 4 602.6202_24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 529374.585 0 0 0 0 0 0 0 378755.6489 0 0 0 274789.9724 0 406951.7171 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144315.705 0 0 0 0 196936.5815 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171723.0534 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222466.6587 0 0 0 0 0 460612.3489 0 127116.5034 0 0 0 0 0 0 0 0 0 0 0 0 399860.037 0 0 195425.0614 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 602.6202 24 4 602.6714_23.9 0 0 0 0 0 0 0 725035.8113 0 0 0 3727020.862 346486.1378 0 0 0 0 0 247124.3476 0 1596251.988 152869.7955 0 0 0 0 198407.3078 0 0 2542934.138 0 0 0 0 15766.96511 2262012.146 0 0 0 0 0 0 0 140485.5799 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 70240.92602 0 0 476219.4247 0 462104.3693 0 431583.7567 0 0 0 0 0 0 0 0 0 0 0 453325.6468 382013.2014 711869.7391 0 854713.6797 189023.046 585949.9623 0 0 2077301.477 2865616.586 188852.5107 0 0 0 418003.0216 0 0 0 0 52051.54914 627037.2214 85361.56312 0 556471.8483 0 0 82295.35706 0 0 0 43018.32086 0 496715.8683 3598855.391 372644.7829 1243886.383 0 0 0 0 0 0 0 0 0 0 0 181432.0254 0 0 390569.8704 155580.9039 0 4897986.901 2304298.753 0 358342.6924 0 0 0 0 898688.7763 0 0 0 0 423892.8239 98835.49845 645808.9287 622666.5084 366048.4495 177784.031 0 195905.8432 0 182044.9811 0 231821.3339 324246.1093 0 0 0 0 0 0 0 0 0 - - - - - 602.6714 23.9 4 602.7422_82.6 0 0 0 1446423.129 0 0 0 97305.27868 0 0 0 0 0 277675.9956 198501.6613 0 0 0 0 261547.922 224409.4017 132290.0073 0 0 0 0 131880.9048 0 152083.5198 322265.6095 0 0 0 0 163610.5758 0 0 0 0 0 0 0 240181.0914 190119.3942 0 284324.9413 0 0 0 0 0 0 165366.9412 179024.0938 209410.9908 0 244644.8467 288308.9893 0 0 0 221513.2923 0 0 210468.3147 0 0 0 0 174806.12 0 0 158778.3228 69177.51457 192181.2032 0 0 46189.99772 0 236817.1277 0 0 0 284104.2242 141611.4336 0 189283.6787 298596.6689 0 150344.8911 243336.5578 0 0 0 0 0 0 0 0 0 0 109606.8458 0 0 659942.8411 166627.1955 0 0 0 0 0 189188.373 0 0 0 0 0 0 160822.4961 0 89700.81905 139765.4647 0 0 0 0 0 0 0 0 461880.1562 126248.4261 0 0 0 0 0 204754.308 411397.8236 0 0 0 0 0 0 0 0 0 168346.5439 164710.2062 231100.8915 0 0 211166.6259 0 0 204981.8265 331748.3705 0 0 0 0 69773.51097 0 0 0 0 0 166654.5993 0 0 0 0 222362.6091 0 0 188034.6377 0 0 0 0 0 224335.6238 0 231463.9352 0 0 0 0 0 0 - - - - - 602.7422 82.6 4 602.7578_25.8 0 0 0 0 0 0 1182479.885 2584356.723 2941048.678 1782581.998 2701111.438 2480538.244 2618411.548 2783397.827 1421110.413 1459816.741 1803513.914 2321317.683 2797396.782 1875940.036 2000361.838 2165662.917 0 3392905.018 0 0 1381162.049 4241109.559 1149156.579 0 1925587.281 2309119.711 0 1418708.797 2089085.539 5860664.012 1306644.819 1911234.751 1544025.955 2253554.099 2767679.886 2311793.98 2665967.84 2000386.053 0 0 0 0 0 0 0 0 0 0 3237271.93 2803546.285 0 2851717.892 2198825.315 2104278.13 1419539.165 2187084.526 2541250.502 595107.1016 2044807.407 3404784.231 2794863.898 1919161.982 1718218.19 979060.3761 4452754.552 2558215.629 0 0 1805066.64 2810833.876 3176112.228 1292802.642 2109532.205 607924.1189 2077454.276 1209954.616 4334451.034 2906416.255 2499043.056 2785155.04 2410906.857 1670026.76 2265069.401 1171223.852 2067804.889 2243701.824 0 0 0 0 0 0 0 0 0 0 2995436.16 1596894.877 470331.2481 1292611.899 2602178.473 3666935.35 4697845.893 2558172.186 1857744.455 2084251.664 3854826.479 2605750.876 3239353.923 2689708.319 1801982.974 3438427.357 1996630.662 1966877.72 0 0 1810451.211 2380202.807 1937829.744 1958925.482 1601360.879 1801944.715 1794205.73 1803162.353 1960340.736 2484485.482 3892148.402 3446158.025 2043788.834 1512166.928 2035156.25 1925023.258 1955795.555 3398924.332 0 0 0 0 0 0 0 0 0 0 2769316.119 1929318.607 1634661.131 1886456.892 2355437.158 1217984.46 2536748.746 0 3922960.617 1568160.926 2598019.436 1808403.541 0 2399029.744 1759809.68 2595927.568 2354434.4 0 0 1573248.553 2749801.608 3333631.898 1969159.534 2036547.046 2429931.266 3268148.53 2716342.35 5184684.256 3093612.049 2845989.074 2494853.026 2566511.88 2096474.103 1707452.897 646329.6199 0 0 0 0 0 0 - - - - - 602.7578 25.8 4 602.8757_65.4 0 2651792.009 0 0 0 1207576.149 724595.3844 0 0 2065407.877 1606607.324 1521269.611 1419194.616 1421708.237 733537.6946 0 1365655.722 1319167.604 3228246.927 2337404.21 1284981.257 0 0 0 1107199.427 874333.0319 0 2816602.73 0 0 1547538.051 1656048.328 1002288.298 606191.0545 2413126.567 0 2385779.193 1789081.796 1919283.25 1470529.353 0 1912526.966 1234745.371 2099549.994 0 1061764.695 1691256.606 0 1441785.889 0 0 0 0 957434.8103 1226953.229 0 1259803.413 1961982.274 1106833.677 0 0 0 0 1300442.781 0 2601268.828 0 0 1571724.269 0 0 0 421143.4756 0 1969123.004 1187379.034 1547821.439 2187670.514 1637593.14 1196985.101 2402923.117 2203803.499 0 2086994.324 2091708.565 0 1099893.907 1318967.445 2216979.089 2185306.415 666112.7969 0 986343.3152 1083376.155 0 0 0 0 0 0 274133.9611 547641.3956 0 1756062.88 1713298.363 1779138.465 1554077.411 0 2173903.867 0 0 2347180.109 2811166.387 2216873.226 1053669.657 0 1605804.006 2796223.71 0 0 266433.0823 658498.2959 1432234.321 0 0 1342829.56 2353468.265 0 2189140.575 2100022.398 2326679.651 0 1410608.898 0 1804105.849 0 0 0 2654205.361 0 996802.4136 728931.9533 0 0 1810734.493 0 724244.2598 2801246.968 721009.8451 942732.0284 1141822.935 0 0 0 1111552.959 0 858612.8983 1878339.321 0 1977333.059 1183654.585 0 946911.324 0 0 0 1831900.48 829984.2892 691915.7793 0 1833253.815 0 0 2476874.399 2467831.591 0 708097.1014 0 0 0 2526218.098 2008841.422 0 2562977.855 2505743.664 1041809.383 633240.2961 2308663.508 570799.8227 0 0 - - - - - 602.8757 65.4 4 602.9309_26 0 0 0 0 0 649595.2121 12040883.38 17466928.65 19704816.5 15741360.12 18229123.06 23872512.47 34465632.03 22063535.28 21943060.7 18951345.19 19362182.12 20031828.12 30638092.44 19394366.95 18006193.17 20594848.6 0 28076085.8 1411451.909 2983370.558 15781365.66 36271740.87 11578233.11 10111874.58 33370991.2 15437903.81 0 18832353.76 20838123.36 13714659.41 21390169.71 13314862.76 13701323.5 24190006.43 21298219.24 15845618.38 16058559.12 16805365.41 721488.4493 0 1291402.94 0 0 3303630.115 1302157.436 1391521.527 1707497.528 2003085.557 28534057.44 15584092.08 1148911.058 18217606.4 24451553.69 19614597.17 17905843.15 17360339.74 22608784.59 8634080.964 17581148.94 27944815.37 22143783.89 15797857.09 23957998.75 12022855.5 42569849.86 25650560.44 1744289.453 1414525.964 18209594.1 24124799.79 23386933.95 12963346.56 19822300.98 13400241.56 23131365.38 16480582.65 31753732.46 21492095.15 26188871.63 20857846.16 20854345.27 16369668.33 18848005.26 17337937.08 18485452.46 21272553.09 1479115.273 2591726.973 1811676.725 1763678.816 2749020.039 0 0 0 0 0 17787854.52 23198595.05 12359668.84 11651966.68 26269259.11 35520029.03 40772070.74 21347125.76 15071579.74 13256873.26 21318894.57 23175310.27 27175836.6 17130195.47 18134129.99 26942114.04 21762451.33 19764560.89 0 0 16612047.67 19029611.06 19813618.86 17557021.68 14932152.96 17683777.57 21138425.24 17595083.24 15881208.31 17307741.09 31153343.52 30596565.22 13263295.45 13820321.33 16294922.51 16547325.52 19498473.69 21530449.21 417512.8539 0 0 0 0 0 0 0 1481944.953 1504338.187 21953631.31 13726239.21 12329099.45 13361418.64 20150772.2 10590753.92 12617329.25 15627642.61 27581214.6 13897442.4 20105623.23 16151402.62 0 12439154.65 27125688.23 22655629.63 27706665.22 1836197.476 1600183.065 20986237.87 17554291.94 35484382.41 16854060.51 22565026.87 18462727.63 25507031.12 16907717.59 43716494.26 13702157.73 24372360.62 22650797.09 29261034.34 17093474.66 15373467.35 7543854.511 2024709.356 2102388.218 0 0 0 1439747.685 - - - - - 602.9309 26 4 602.9378_82.1 0 0 0 0 1835922.111 1266443.012 0 410065.8819 398426.5906 2302441.374 2197474.931 1924881.439 0 1065860.087 462134.8253 0 479801.0435 0 1020309.494 783342.9513 1971569.025 2106453.587 993922.6867 1147454.466 1803136.72 1919092.339 455797.8999 1951837.098 2265994.535 0 1367762.072 988592.9011 601874.5146 1257412.993 1351355.027 328116.3265 1848285.963 1878864.427 758414.6427 832762.4165 0 2324857.587 2424197.175 1892540.161 3176488.985 1721568.766 1941871.826 0 0 1707266.62 1697149.078 2719288.1 1297427.204 1775979.028 530287.9528 400777.6251 896078.7396 0 476524.9463 2527053.103 543594.2985 739359.8384 1508294.757 675330.4771 615487.6997 0 0 1309569.86 857804.658 1588297.897 536065.4554 449588.6674 1735474.663 2008614.96 977892.5335 2362696.019 750811.836 1136787.048 1213838.64 0 1440728.098 1315876.543 1046208.531 2937034.366 744859.7692 0 714920.4387 0 1146933.931 1584699.385 607079.9147 967360.4276 2518595.081 2541783.614 1654759.758 1872910.033 1475752.163 52525.72369 1117194.322 1599991.948 1232612.116 656248.121 1690850.461 424860.1846 1172614.846 369005.1499 717399.9324 1599020.484 1152670.612 0 883643.912 0 1812903.383 1182994.901 592931.2708 722771.296 655675.6154 644847.4888 1302194.641 836319.8342 1168273.406 752109.8272 1336208.146 1232125.01 871664.1767 1225856.403 1801191.941 1220955.653 3673537.517 1252852.866 1984072.487 0 1504911.848 0 3976442.842 0 1147761.064 0 2039107.248 0 1999122.018 2063222.856 0 0 0 0 0 0 1299934.085 840289.7719 0 0 365471.6613 392062.4603 1366122.07 655518.6865 0 0 0 1555312.601 1615602.27 2388477.209 1567001.38 0 0 693201.8932 1031507.017 433283.5025 1526002.553 1292312.197 742320.151 0 430915.6249 0 2615216.76 3474958.703 1179136.083 616642.2943 0 967962.2382 1821855.723 1672405.589 1277070.789 2523677.173 2513411.784 1439720.675 1865169.315 0 0 0 0 - - - - - 602.9378 82.1 4 602.9766_60.4 0 1668079.781 1018733.57 916897.1001 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1606165.127 0 0 0 0 0 1560805.079 127399.561 399996.4201 1446134.537 921359.923 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1869392.881 2268285.936 375447.0252 632891.546 1790125.089 812776.4694 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1735070.196 513232.0385 494031.3857 518244.7253 356818.1868 2135888.823 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 643455.2273 1775763.343 698249.7175 0 C07596;C18426 HLo7;Chlorfluazuron M+NH4;M+ACN+Na Multiple NA;NA 602.9766 60.4 4;4 603.0888_25.5 0 0 0 0 0 0 838074.6466 902750.5201 1209958.809 0 575422.9862 836596.3992 1741493.147 1154227.708 889836.9783 834644.3981 461799.4678 824715.8443 1983096.138 0 792543.9899 1288621.869 0 0 0 0 327167.0603 1350365.905 395519.7578 10516332.25 1660063.62 487161.4552 766044.6867 742869.8786 361084.45 9438951.237 867777.4585 445634.9652 379196.8989 959639.7588 393132.6879 1022565.056 595469.0254 670974.3846 0 0 0 0 0 0 0 0 0 0 2772907.653 2038428.933 0 983627.2029 2060553.836 1471592.107 2304030.52 976151.4468 1588816.443 1505187.528 3575998.081 1676861.243 2816167.822 1386973.555 1693708.225 0 2573885.018 1508596.089 0 0 3309148.709 498733.9622 3320105.88 0 3063314.163 0 0 1542260.574 2384128.75 694872.3331 3253502.502 0 349981.0706 2677918.132 0 757365.982 0 0 0 0 0 0 0 0 0 0 0 0 3587172.009 1031740.517 0 267225.3472 494641.8095 2360679.014 5842075.361 0 946802.4635 1057182.472 1386376.369 1878325.317 0 0 921590.1207 915808.2778 4422290.43 0 0 0 1156354.943 3295132.981 1399660.031 299848.7411 0 570940.7517 3562797.347 0 415065.2205 0 2709365.718 3775897.085 3975644.7 851578.3991 0 2151937.678 770415.2937 1784810.845 0 0 0 0 0 0 0 0 0 0 720944.0164 1310581.754 423058.3271 604018.7456 1034427.755 465252.6604 9458263.03 10274896.18 1822439.182 377229.9512 730945.7346 1521813.489 0 345261.3999 2383464.893 454468.5193 1370489.586 0 0 516617.1279 409194.902 1519581.715 941714.1095 818725.5464 1247889.604 1684962.363 621648.325 971139.3019 1596572.123 999252.2396 1628170.651 1511347.58 422512.8468 177927.6023 213421.0724 0 0 0 0 0 0 - - - - - 603.0888 25.5 4 603.1117_116.4 0 2275672.027 3234055.91 1150113.305 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2960694.301 2049870.64 2405016.1 1669078.199 2001908.808 1987132.833 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389466.0075 260629.5632 760948.6126 1024273.03 714156.2847 733079.3897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 562078.3128 601767.9731 1388046.299 1006030.493 772830.0196 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 762402.0246 942735.0557 837024.2256 0 C13719 Nocodazole 2M+H Unique NA 603.1117 116.4 4 603.1526_87 0 0 0 0 518104.5558 490557.0273 0 72597.16434 125516.028 152100.9546 177076.5533 130994.3026 160010.6904 241212.2253 54928.42738 263066.8546 134810.128 0 0 0 187435.3387 297616.421 340170.5573 0 436042.6212 498403.778 214983.3426 119923.6672 242095.9176 0 298889.1947 192879.8628 149710.3742 160728.0071 121622.3625 0 282545.9963 274092.8063 50817.8794 198246.4281 255979.2521 305461.7457 225486.3993 215238.3727 460216.7647 432090.7243 0 0 0 0 245270.1989 0 153028.7097 0 168238.2043 0 0 0 0 195059.579 305593.8329 0 307905.5866 0 0 0 0 180802.1804 0 144280.7579 0 0 124867.2446 0 149583.1624 195168.5977 0 0 1202840.706 157305.5939 0 240917.2813 0 214893.1401 0 212989.5073 0 0 106228.4158 271514.9864 149128.0796 139206.2674 440767.7847 385626.3553 0 0 0 0 0 0 112660.1887 104200.6427 159629.0838 0 178602.9612 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58328.57684 0 106396.9859 109609.1288 279861.4889 0 68067.26888 215127.3275 503064.0514 329076.7607 217068.1345 0 0 62436.68331 590016.6939 0 110580.0204 242308.6316 288458.1996 245967.4139 325167.5674 251784.4653 0 0 0 0 0 0 0 0 0 0 0 0 0 502228.8366 0 0 0 417556.2953 86966.02061 725970.0206 0 0 0 283136.7103 0 0 0 164203.493 527357.6024 312508.4074 0 1006782.882 502980.35 263874.2772 191430.8091 0 259970.1068 0 468693.9978 0 253369.6541 0 281889.0654 146950.7097 119292.143 0 0 0 0 C03648;C05907;C06562;C08739;C08742;C09030;C09511;C09727;C09728;C09736;C09787;C09796;C14079;C17590;C17772;C17773;C17774;C19075 cis-34-Leucopelargonidin;Luteoforol;3-Deoxyleucocyanidin;()-Catechin;D-Catechin;Cyanidanol;(2R-trans)-2-(34-Dihydroxyphenyl)-34-dihydro-2H-1-benzopyran-357-triol;(2R3S)-Catechin;(2R3S)-()-Catechin;Cianidanol;alpha-Cotonefuran;28-Dihydroxy-347-trimethoxydibenzofuran;Ptaeroglycol;Mikanolide;(-)-Epicatechin;()-Epicatechin;ent-Epicatechin;Fisetinidol-4beta-ol;(-)-Mollisacacidin;Fisetinin-34-diol;5-Deoxyleucocyanidin;Isoplumericin;Plumericin;(-)-Catechin;Catechin;(-)-Catechin;Gambiriin A1;Gambiriin A2;Gambiriin A3;Chloroxuron 2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;M+Na;M+Na;M+Na;2M+Na Multiple FSVMLWOLZHGCQX-OSLIHGISNA-N;InChIKey=FSYDWKPCKNCRDI-UHFFFAOYNA-N;InChIKey=PFTAWBLQPZVEMU-DZGCQCFKSA-N;InChIKey=SHQNKPHNRFEQQD-UHFFFAOYSA-N;NA;NA;NA;InChIKey=PFTAWBLQPZVEMU-UKRRQHHQSA-N;InChIKey=PFTAWBLQPZVEMU-ZFWWWQNUSA-N;NA;NA;NA;InChIKey=PFTAWBLQPZVEMU-HIFRSBDPSA-N;NA;NA;NA;NA;NA 603.1526 87 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 603.419_27.5 0 0 0 0 0 0 2756559.804 4035568.963 4802739.105 7076379.5 3779308.337 12795051.99 8929899.706 3895588.631 6139998.279 3299808.166 2560165.685 5202133.711 4119102.472 7532893.903 3350641.69 8292148.516 3076008.767 5450183.239 0 0 4855045.967 10232328.6 2682030.247 87598270.76 6831429.436 7410114.856 5782425.738 6685161.704 4463033.19 58759706.36 4697611.077 4748280.925 3724252.513 6175354.126 7761808.814 5595624.706 5003724.671 3557018.315 0 0 0 0 0 0 0 0 0 0 11065938.28 1910400.26 3523994.372 11539854.44 7055941.956 5084352.937 11585646.88 20822181.79 11515316.09 0 4535935.023 12391254.25 10907309.56 2588676.985 5783013.203 2836983.191 19547926.01 21765602.77 0 0 10941531.02 37665347.98 11103549.7 14403168.68 6798881.768 2099333.3 8426555.504 3675542.887 17341352.97 10372279.81 11740137.63 8918635.398 22324315.81 7071282.632 2289538.166 8054246.674 4649146.322 5359176.935 0 0 0 0 0 0 0 0 0 0 2560441.561 4903809.585 0 9395432.665 8427437.323 17360495.11 60001374.42 7658708.726 4155925.63 1810636.288 11902851.64 22298253.04 31982118.04 4401068.208 20293403.91 22650990.71 11246338.83 14183321.39 0 0 3221532.5 7246870.726 2955334.164 0 12124790.28 9784493.212 6989273.205 0 10356914.08 16984905.92 0 20262548.75 3939790.955 0 1492381.04 3947015.265 6836722.925 13738980.6 0 0 0 0 0 0 0 0 0 0 6317141.953 4670180.731 5179668.716 4042689.476 5212205.917 4292708.316 78307263.55 67554373.19 8314906.985 3679889.009 8941734.742 6994437.201 0 4000681.349 7113654.842 6417812.487 7055412.332 0 0 7883103.93 4483736.173 8313408.904 5244809.287 5084410.397 7733238.967 7242648.079 5381753.501 9268842.317 8581593.136 4707717.049 5416246.297 5501082.178 6630247.876 3927918.15 2594627.776 0 0 0 0 0 0 - - - - - 603.419 27.5 4 603.4321_26.5 0 1174348.419 0 0 0 0 3080897.732 4096053.39 5026219.623 0 4828863.362 11787106.41 17915257.55 6569822.916 5803262.671 4329510.395 4505629.928 6444662.345 7711073.208 7281435.103 4746465.058 0 0 5256949.351 0 0 5378064.491 9886002.731 3663056.281 0 14565592.34 0 0 9407390.179 9521412.437 0 6412559.169 5348696.173 3747075.224 5088968.096 5593437.16 6259180.915 6787254.717 4923207.697 0 0 0 0 0 0 0 0 0 0 8734083.617 5631741.015 0 3876502.261 11491541.72 9214583.09 11809808.67 5252852.291 7785729.028 0 4335479.955 7857500.321 5119468.123 3483086.734 7328240.445 2750168.276 11612640.52 7716306.907 0 0 4095969.049 14344523.9 7955878.939 0 4951856.896 2722354.37 7890302.052 3557210.266 9032130.639 5006425.321 8754394.727 5279769.133 10262544.55 3452838.202 6031139.561 3869006.62 6471185.678 5397862.726 0 0 0 0 0 0 0 0 0 0 5396406.455 6697159.523 4476320.005 3513968.994 7264935.742 10044945.31 24367148.37 10231221.31 4821019.996 5338755.378 7879822.928 6669165.731 11167588.64 7602067.715 4739003.657 7533631.757 6029285.942 0 0 0 4186441.642 5928801.162 5962132.336 5892334.146 7624297.056 5823402.506 6989709.858 5442021.963 6606004.392 0 12825044.18 8553622.29 5159651.138 3856633.055 4924369.599 3929985.173 5595923.346 6019471.026 0 0 0 0 0 0 0 0 0 0 7679186.406 3864686.759 3634643.307 3301804.964 6440099.623 2032295.879 0 0 7718008.731 3162649.387 6142037.619 4633725.997 0 3195201.551 9312980.93 5960985.93 9296749.138 0 0 5401369.515 5197910.581 11813534.65 6227103.172 5284217.433 5019536.048 15526240.28 4214414.715 13731263.94 0 7454488.37 7010061.843 9069578.785 4082985.521 7375095.462 3416358.781 0 0 0 0 0 0 C07546 Succinylcholine;Suxamethonium 2M+Na Unique InChIKey=AXOIZCJOOAYSMI-UHFFFAOYSA-N 603.4321 26.5 4 603.4518_26.8 0 0 0 0 0 0 1442591.682 2843423.859 2399838.77 0 2415801.649 0 0 2522412.21 1416201.315 2130499.92 1924470.205 2975672.554 3109783.733 0 2766751.406 0 0 4361331.884 0 0 3444471.787 7014144.759 1541342.937 0 0 2963438.032 0 0 3134717.595 0 3498122.962 0 1776435.324 3717104.842 2616701.419 2149531.815 0 1661265.465 0 0 0 0 0 0 0 0 0 0 2493606.274 1574311.93 0 2983668.835 5407913.011 2095744.868 2672925.139 2403244.902 4328206.542 947705.9945 1807334.313 2634425.864 2877528.565 1860640.065 3422212.547 1990272.845 6081604.345 4358984.951 0 0 2824871.405 3774791.837 2662061.221 2980803.518 2446628.038 1743201.846 2058620.693 2323953.35 4774558.396 2790860.565 2849098.612 1452924.131 3008391.144 2301118.323 3013458.679 2113796.88 1650732.783 3246613.962 0 0 0 0 0 0 0 0 0 0 2374306.669 3466312.058 1835313.683 1615823.903 3160029.516 5841889.937 6726815.17 0 1510583.478 0 2961134.961 3158064.235 4293062.971 2129721.734 1858322.865 4384700.91 2504782.103 3072086.903 0 0 2310336.568 3322771.612 2409459.956 2055555.401 0 2872209.854 3037466.41 1306850.181 2277214.393 1967187.519 5122289.431 5272350.971 2400786.619 2317696.499 2063068.646 1810235.791 2859133.432 3990790.283 0 0 0 0 0 0 0 0 0 0 2805374.207 1715027.299 849163.6116 1691302.994 3252434.286 1300811.22 0 0 4334432.399 1045254.338 2179178.874 2835914.757 0 916531.4607 4066646.489 2885624.173 4665004.555 0 0 3875164.542 1707618.965 3680530.186 2616517.918 2767806.942 3207196.757 4627587.047 2732471.574 6874618.484 3497314.06 3317927.14 2771759.596 3269800.288 2853342.628 2294267.092 1079307.089 0 0 0 0 0 0 - - - - - 603.4518 26.8 4 603.5354_27 10097176.99 1993731.806 3371051.159 3645992.417 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1033942.649 0 0 813920.5092 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3454758.522 2016089.691 4589235.146 2003487.346 11176696.36 0 0 0 0 434357.6139 0 0 0 0 0 0 552284.2095 0 0 0 0 1322419.539 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4607994.24 4682581.432 5305735.585 6254605.923 3396860.08 7158531.464 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4585356.927 3068984.055 3226101.393 8264062.298 2372929.774 6278625.341 0 0 0 0 686599.255 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2896952.274 2185596.106 5185749.597 2713969.533 C05810;C13862 2-Octaprenylphenol;1-O-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycerol M+H-2H2O;M+Na Multiple NA;NA 603.5354 27 4;4 603.61_54.4 1844605.834 0 0 0 737918.227 894156.3354 561669.5623 739849.1934 967708.5024 1028207.433 743450.0484 2449166.195 1964389.54 2068697.519 1157826.354 982016.1864 658205.8071 1544539.382 2092728.983 1111739.188 759900.5913 1107540.423 1062980.419 1562792.877 1463028.84 2537228.277 1896143.908 2049765.968 1441817.413 803998.4938 1143527.893 871566.3995 888254.3059 1915410.096 1299048.421 1391212.435 2179766.515 6437547.061 871612.7304 1952348.777 1350965.376 2217750.386 1203769.478 863317.0843 1311736.28 889700.0056 0 333401.8387 0 0 0 0 1955205.845 1750145.956 979948.416 1080009.909 513468.8076 2079794.721 2320111.071 0 937878.2315 2644167.923 3393583.88 2229359.196 1066861.71 1615378.146 1000779.329 1199765.767 0 994382.1306 3291687.71 1551932.134 397001.0603 1451306.451 1012729.563 2033804.285 3579915.746 1156962.169 581357.772 2888975.248 1515209.173 2178752.99 5512747.654 1374528.316 2622045.288 1299704.425 888159.6352 1177371.654 1183095.876 689487.7966 2032901.973 620450.5251 927550.3275 828043.2239 0 2448245.488 3758474.078 1860785.477 0 1030878.859 1234636.205 822536.4615 6791066.368 1710615.194 1175078.724 1247569.602 779487.8597 1494802.376 1281988.144 1495120.59 839912.1037 2794138.541 1074459.531 977997.6796 816257.5733 965725.8709 815757.927 2707192.293 2714510.871 1020669.952 1344489.641 735626.3582 1234865.83 885735.337 1284419.756 1955374.187 1580825.873 1140743.811 867915.3285 674880.7105 2675543.422 1437902.941 1666588.561 1199852.32 1247027.433 1680889.784 1135543.238 3114631.861 1613913.441 556017.3419 631269.0321 1593960.546 538448.2197 848581.1438 0 0 0 0 435640.3941 712484.2123 906132.4414 2077717.156 311252.4697 2732623.621 457413.3201 1296299.551 1450643.262 3250429.279 2519687.583 1489951.95 1712053.682 847822.3147 1493351.783 1448144.244 1595088.673 2762919.531 4583615.656 416657.0272 574040.0609 1582279.87 517655.286 2288645.823 702502.5024 468381.1067 872489.5242 697437.2747 1537643.68 2406182.646 1570813.948 1084741.61 1597387.974 805542.8854 2583453.105 1957853.461 3122669.787 1345613.581 478539.8284 0 0 4231710.686 1290103.671 - - - - - 603.61 54.4 4 603.7531_23.9 0 0 0 0 0 0 0 242985.6483 673732.1708 329555.7667 0 208972.9023 379946.4521 0 546757.0106 296845.2314 1150897.97 695883.1985 256304.9434 0 310077.0778 328175.1367 0 311101.2388 0 0 0 5161901.997 354788.6996 0 137194.4762 0 0 200244.4201 0 3980791.311 160235.0077 290206.391 0 330176.4465 277946.0008 153824.4565 172400.6862 269020.6362 0 0 0 0 0 0 0 0 0 0 238336.6566 359153.8005 0 295375.9775 721904.3659 144127.9979 583375.9589 0 0 71295.38768 1122799.252 1820360.46 657787.4182 353533.4499 0 338475.1971 1064860.931 1447341.511 0 0 5654668.677 1010331.452 607536.1884 0 365182.8604 525304.0675 599778.4462 514350.5023 850163.8555 314095.8163 791116.181 0 839802.4253 0 682548.8474 2188062.458 422888.6998 0 0 0 0 0 0 0 0 0 0 0 344579.7432 127592.9997 0 0 0 740010.8824 1444810.706 1598306.336 0 590488.8309 0 644082.592 920258.0439 0 0 611210.1317 0 0 0 0 442099.9865 1013827.821 0 0 1159076.533 1396651.156 2468764.505 0 3504132.32 176996.7661 1474468.094 953170.0755 0 0 438752.8934 0 3584045.48 240398.9318 0 0 0 0 0 0 0 0 0 0 706866.6092 0 653089.5201 13793.02225 355550.9621 0 4332026.308 5929228.91 921423.1952 624993.4905 399574.32 0 0 0 1059140.418 409501.232 1308273.327 0 0 0 78593.48144 606601.9647 367774.2029 0 436808.9168 453719.3743 324943.8097 1069128.421 0 684038.2532 531153.8919 147836.2603 430329.6855 594755.8969 581176.6038 0 0 0 0 0 0 - - - - - 603.7531 23.9 4 603.8554_64.9 2459805.796 4289444.15 2779747.211 1430638.712 0 0 0 0 0 0 0 1062401.293 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1161187.615 1334379.068 2781590.578 2645014.547 1756228.993 2312309.791 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3808511.336 1033999.151 2785304.119 3131464.532 3337179.848 1222978.197 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1123024.762 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2353481.021 2740873.917 2462574.714 2138810.804 4940145.921 1467251.965 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1482483.744 1548493.744 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1592418.592 2815571.247 1870797.956 2981048.465 - - - - - 603.8554 64.9 4 603.9221_27.4 0 0 0 0 0 0 1097126.619 1630851.238 2201985.51 1585213.033 1838569.418 2157686.141 1542522.703 1796628.5 1729163.637 1721679.675 1836000.441 1545735.956 1779361.802 1730618.274 1809621.441 1888204.318 1112206.791 2660179.5 0 0 1676958.745 2978356.6 1139050.269 23824820.03 2013040.978 2125867.745 1745498.078 1456431.484 2171665.177 21680229.23 1968160.566 813623.0962 1180559.977 2062062.837 1708405.101 1725626.849 1315765.748 1657689.383 0 0 0 0 0 0 0 0 0 0 4252449.859 1687357.145 1205999.79 4425859.049 2919183.937 1325215.918 2425624.092 2158886.036 5092270.187 0 0 4684819.204 3849702.414 2432348.518 3041069.36 1972671.948 9817705.087 4515929.566 0 0 1656230.707 3895982.553 4143272.89 1176693.19 4969513.794 1181874.5 4950902.919 3224848.588 6840411.856 6351239.506 5904200.169 1808076.328 2885194.573 2455866.206 3222747.576 2802463.503 2185402.414 3012394.844 0 0 0 0 0 0 0 0 0 0 3761383.766 496367.7383 0 756027.6272 3899375.535 11029819.69 7801768.835 3683667.87 2554805.699 1236203.536 3366876.657 5882142.633 8310496.749 3228800.041 5010442.609 10948601.84 1646200.359 3633544.517 0 0 0 2599634.282 2055592.795 1997502.008 1830762.389 3260471.027 1043536.923 985496.6951 457087.3016 3190574.955 6138553.366 7611398.888 1358160.482 1517667.229 405547.7098 912289.8675 1952549.642 4840559.021 0 0 0 0 0 0 0 0 0 0 2620144.724 1692180.5 1649351.091 1426510.392 2024997.079 1165808.809 20115840.43 23739708.79 2989550.853 1695052.719 2671908.238 1844839.935 0 928982.5436 2382427.49 1951758.363 3154474.855 0 0 1908947.873 1810941.551 2311379.017 1807681.926 1678434.065 2392027.951 2339525.264 2084349.666 2844897.816 2020581.505 1773264.36 1712328.269 2306942.873 2163961.997 1289472.607 1058603.951 0 0 0 0 0 0 - - - - - 603.9221 27.4 4 603.9344_26 0 0 0 0 0 0 0 0 0 0 0 0 1295060.514 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 907836.0922 0 0 1590409.638 0 0 621811.3303 2000172.035 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1354865.845 0 0 0 0 1642015.806 0 0 0 0 0 0 0 0 0 0 1785643.571 0 0 912821.1948 0 0 1226802.68 0 0 0 0 1488055.051 0 0 0 846578.3584 0 0 0 746017.5012 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1229069.344 0 0 0 0 1149424.391 0 1874695.366 0 2808941.248 0 0 0 2420309.735 0 874850.4142 1009734.369 0 0 0 0 0 0 0 0 0 0 - - - - - 603.9344 26 4 604.0897_26.3 996841.8371 0 262835.9257 465585.1742 1125419.669 0 0 38108.2734 0 562609.6211 0 0 0 367169.2916 78504.12674 2212088.906 0 0 1360879.356 1115124.666 399431.5591 828192.8879 0 60406.68722 0 2353266.398 1154917.631 0 608508.0926 0 428455.5826 0 43555.86869 0 745300.1877 0 0 0 601793.51 646332.0517 487728.3089 528631.8573 909483.7381 2351926.609 0 1583750.186 0 0 0 0 0 0 133604.368 931336.3296 348773.316 121334.5198 1526134.481 112504.6906 163990.6617 102285.525 704299.4784 1296414.989 199518.2403 1478491.631 839533.92 260238.0682 530177.0414 89817.13415 621676.0833 416946.5953 262203.5949 763150.9682 0 0 790645.2025 364830.7485 1852396.186 609076.2562 470083.3868 57601.37791 159005.8045 205945.6562 295804.5222 58044.28092 359022.101 1551845.533 552793.3261 1175434.897 332252.6171 1942756.037 117436.7882 978026.4988 0 0 0 0 0 0 0 0 344519.5045 0 161571.9244 171207.2939 1194562.426 1918263.334 294230.0851 231750.9631 523049.8885 290256.3093 483022.1853 1035403.577 1272594.028 61308.33291 228499.7673 117867.4415 189854.5897 355127.9928 75863.63511 2078073.003 0 0 67312.96542 752078.3359 0 767938.1815 1859769.602 37441.61939 709635.672 0 654219.5425 896216.8928 1941978.646 259628.7844 2381815.488 0 98999.26513 433968.4526 88902.8464 335121.1928 654073.3258 0 12760.03293 0 0 0 0 0 1350427.884 1138095.068 289458.9968 1338466.313 2328713.454 1198415.243 102011.7856 69759.80422 0 0 449820.6597 420192.0569 213278.2673 653870.0982 216843.9257 59662.2022 312000.5223 605795.0745 303087.5996 0 1815637.436 334527.777 563224.9055 492983.2703 100533.7397 556662.7893 235389.4266 239777.2863 179539.2698 210577.4187 572451.3778 253539.4229 149239.94 509062.779 324913.7509 96136.29825 658622.6784 1440132.224 280384.2026 0 0 0 0 - - - - - 604.0897 26.3 4 604.1884_100.7 0 0 0 0 439903.2429 999876.9127 112861.0514 164390.2423 183112.6982 301162.0716 283609.7535 112687.4042 0 443250.4456 198205.5391 287922.6404 218231.6688 197503.9091 219449.0849 242815.1243 409133.6239 539563.6233 330124.5533 281017.4947 728332.5226 898431.7768 202662.7757 349485.0146 374055.1416 245423.2263 307946.5068 378657.4824 263892.4416 293416.4787 407590.5409 226927.6057 294841.6175 318120.1418 309914.5915 342399.5576 299293.3216 445827.6155 597151.6031 529000.1938 581485.8901 594343.5742 0 0 0 0 629479.2602 726911.6487 672852.7867 722439.5299 296665.4886 249411.7244 275456.0303 222821.2144 276868.5612 233196.4072 181785.6568 253886.5302 487662.3108 234639.6453 264236.0058 219276.4527 156600.7685 347158.4778 132656.8346 172397.3163 235726.2961 277152.9866 661635.449 652581.817 257520.3426 408985.1082 258063.0923 181749.5758 215826.1158 202552.1638 145738.0989 236218.7627 351561.1217 234517.2004 310345.927 89092.92353 197981.782 221168.0158 390799.1569 522392.914 330983.08 376595.9286 1054843.744 1011885.149 305333.7454 488071.4842 0 0 238666.3737 54095.4523 585557.7567 595157.1654 241828.3792 131731.644 81917.29132 367531.7274 185767.9188 265533.8982 375371.3887 64272.85967 156198.018 443908.9164 451748.145 542402.3987 206077.7228 248584.3201 195544.7738 456469.5133 335758.0308 282217.7398 528858.9227 531723.5975 371413.0392 251825.9599 86422.26181 328789.1543 538303.8234 378996.9184 463924.4193 0 624940.8674 184002.1124 190699.6259 246799.9034 420875.529 379194.2732 322862.45 620874.3189 535728.6889 832810.9127 729923.6885 656456.1849 0 134670.3269 0 0 0 0 403130.6865 419282.879 301230.1267 70753.91239 178127.5546 135930.557 520460.7205 425274.3813 237966.1789 181182.4806 135190.7853 124677.0921 610489.4632 710606.2491 720128.4642 224811.9544 145849.7727 252365.9755 340926.7711 295135.9636 386497.9323 404822.7138 356664.2277 309562.3633 268918.5792 274341.5249 416025.0188 534645.6457 837922.6887 244210.0698 582504.8466 551766.465 356319.7512 298686.7992 349030.8348 503809.5488 387669.8343 370636.3278 588224.69 0 0 0 0 C15631 GW 3965 M+Na Unique NA 604.1884 100.7 4 604.2583_23.3 0 0 0 0 0 0 0 0 261061.1902 0 0 125240.6306 164991.4196 0 339868.4574 0 0 91949.76329 152276.8372 0 0 90619.93088 0 0 0 631637.2915 0 0 187301.6218 0 694734.5992 0 0 0 42036.63455 0 0 0 117357.3292 170661.7666 0 0 0 0 79354.33227 0 0 0 0 0 0 0 0 0 62286.11801 203046.4028 0 307949.1478 201148.3819 0 307117.9812 154330.5852 0 0 0 292209.7219 0 55117.36443 212014.4264 17767.91886 85276.45956 743367.0049 0 0 120380.7693 126880.9587 133550.1672 0 189818.0047 0 0 358562.3603 168400.3224 214586.6453 82739.29639 662947.4462 244775.4753 201217.5545 84442.00644 0 46376.73405 257771.3158 0 0 0 0 0 0 0 0 0 0 122255.5344 247765.8055 52543.88022 26019.91347 113268.5107 112279.8887 177848.1748 0 175278.8099 543035.6449 90315.84607 235469.3477 299903.694 160577.7027 196723.7192 129013.3093 60884.20645 0 0 0 52078.8301 65755.47906 521336.1005 53043.12279 0 134346.5087 74711.43368 380521.094 297652.9106 176236.8558 121124.7179 262135.1803 264938.6319 158753.3385 125425.5685 0 43857.84866 921355.315 0 12928.31696 0 0 0 0 0 0 0 0 109377.0892 64923.80655 61975.98517 92526.81534 164391.2032 33503.39179 0 0 40857.5021 115207.78 278373.7813 199701.0162 0 0 0 154885.5012 108729.8403 0 0 175638.3454 289067.2418 1074568.3 390473.2057 144896.0658 165149.2793 58337.76494 234642.9192 179892.4741 0 202809.1736 0 159293.1528 456683.3633 0 0 0 0 0 0 0 0 C00413;C07544 Streptomycin;Ergotamine M+Na;M+Na Multiple InChIKey=UCSJYZPVAKXKNQ-HZYVHMACSA-N;InChIKey=XCGSFFUVFURLIX-VFGNJEKYSA-N 604.2583 23.3 4;4 604.3119_68 94100.0319 0 2350621.549 3192189.734 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1305630.933 101350.2469 1149755.242 164337.0786 3978848.142 705165.2805 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1057807.457 754435.7251 395213.2302 280694.9692 586450.7632 286494.2337 0 0 0 0 0 0 0 0 0 0 4553077.356 5345621.676 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6256479.139 0 0 0 0 0 0 449288.4303 558542.9422 223377.5227 492054.6882 612149.0365 926398.8706 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11080754.17 0 0 0 961345.7883 801538.3281 990199.3049 1563382.797 C05786;C05912;C16641;C17831 (3Z)-Phycocyanobilin;(3Z)-Phycoerythrobilin;Irinotecan;Jujuboside A M+NH4;M+NH4;M+NH4;M+2H Multiple NA;NA;InChIKey=UWKQSNNFCGGAFS-XIFFEERXSA-N;NA 604.3119 68 4;4;4;4 604.4064_18.2 0 43139.56529 0 0 0 0 338013.1016 948092.8067 981510.8361 1300742.958 1910544.046 1031985.452 894454.471 531021.4089 732243.9158 398817.9257 525535.0159 722180.9317 1614866.438 1109402.354 1278751.816 1067301.633 759321.3139 3007318.176 0 0 946102.9149 2962253.004 839615.7246 13358747.26 1559542.811 862896.4188 0 692954.5465 1017483.186 18055364.49 860748.2311 364509.6815 0 0 0 805634.8652 0 0 0 0 0 0 0 0 0 0 0 0 0 723620.6247 1339013.829 1702191.919 0 1091133.083 0 371580.7085 9318501.789 0 0 2627929.861 1372375.279 0 2179639.11 880960.5923 3284677.432 1638583.595 0 0 2084152.823 2863226.263 2767126.762 1033815.272 0 0 212641.1626 0 5597950.097 1854493.919 8053804.982 4926313.346 642415.2802 1588140.489 806195.4372 0 2008553.881 2045949.519 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2042915.445 0 4933009.034 2902304.457 0 1057268.374 3141446.213 4186424.363 3136437.117 487081.5943 5026408.934 6255874.918 662814.6393 0 0 0 0 1928984.155 2421675.109 0 1827027.373 2846113.741 2349492.254 0 0 1261415.168 12483330.05 5090701.688 1166643.96 1131533.352 1006384.822 0 7995226.429 2787177.023 0 0 0 0 0 437864.1708 424715.1903 423255.6636 376882.1763 412533.8335 1226179.803 878038.6374 463816.4206 652230.7103 898748.2128 545526.5633 7054896.961 16598846.48 1702446.157 977701.4921 2275203.648 1692423.288 0 0 0 1084888.532 1195359.644 369352.2909 393730.8189 0 0 750905.7134 920756.6879 1050322.187 1782083.503 1142371.487 1464132.676 0 0 1270181.122 608328.8746 1020126.515 1691136.066 0 753041.3999 355006.9288 355948.4403 381682.5978 354478.0641 437628.0574 350802.1237 - - - - - 604.4064 18.2 4 604.4262_28.1 0 0 0 0 0 0 11395416 16829298.1 17462049.69 16081777.47 20996517.25 21910127.2 22151262.74 15685393.4 16087874.27 14832112.81 15021855.72 14710072.38 20644910.81 16148522.46 17819330.66 18747414.89 7206884.884 29784345.09 0 0 21737312.4 30487069.16 14478579.72 42647975.27 20613824.09 23123162.25 8412862.97 17682966.5 19347800.28 52405718.67 18907950.61 15406435.45 15795572.66 21170474.59 17777657.41 17947923.68 14300481.61 17248883.62 0 0 0 0 0 0 0 0 0 0 20665338.63 9431448.749 0 25032008.65 19947121.82 14105934.32 16294986.14 16271694.05 25904493.47 10860102 16078646.51 26677051.55 23879574.62 16036059.22 23919706.93 19292914.68 37915472.1 28981531.92 0 0 21877915.18 29548538.31 31022776.52 17008987.7 24080242.1 13669224.98 18482059.33 21146351.46 30968953.18 18948845.86 24017745.63 18566092.07 17236967.44 21350593.47 18443665.51 14160909.89 16996248.36 22027537.14 0 0 0 0 0 0 0 0 0 0 15053180.72 21386425.64 11077637.92 10452071.19 22348795.13 41261542 42659737.57 18659634.1 14902018.1 11349419.19 18399009.38 26371727.86 30678055.87 19285399.55 20245960.1 32357469.01 20085713.29 19771206.58 0 0 16714853.48 21218248.15 18473808.81 6666061.042 16198717.87 18106265.72 24251931.03 15605109.31 12802940.79 18260560.86 28210304.4 34808407.81 14231561.01 13878611.45 11643108.38 17648025.45 22216577.95 24335133.31 0 0 0 0 0 0 0 0 0 0 18579267.48 12889800.61 8362229.217 10153084.12 17717488.84 7406797.904 32545151.54 41543159.9 25460612.04 12633334.28 24633489.29 19064304.05 0 13614613.64 26073077 20818758.64 28248319.12 0 0 20771000.27 15385263.91 23276143.61 17750133.68 25307642.01 26628319.35 27056852.98 22316555.66 34295798.09 26266556.79 15720550.54 16713975.45 20816982.07 22850852.92 11219157.47 8079513.655 0 0 0 0 0 0 C11904 Dihydromethanophenazine;2-(Dihydropentaprenyloxy)-dihydrophenazine M+ACN+Na Unique NA 604.4262 28.1 4 604.5732_55.7 26075430.79 13474649.41 39811676.61 43339241.33 32861643.13 42141586.66 25523440.79 21662675.65 30360069.84 50255894.52 23932336.98 23432113.41 22249760.14 40355311.33 27452034.85 24917716.38 21014456.94 18917776.66 32973842.36 28674549.39 20735586.7 47243590.54 24258607.9 36623881.25 46832287.66 33968546.21 26227744.18 39847710.77 24024992.33 30156065.32 29382261.01 29172383.36 21003769.12 23641002.57 22787497.94 29386753.16 28532905.6 22892784.8 19453825.04 21542077.67 23547055.88 33605921.03 35114062.5 24921298.98 38702782.34 65296154.15 21287593.22 25965346.24 27991867.42 13498246.11 38510306.19 52901988.58 16595429.18 23399357.9 35218007.66 39340910.53 22454063.35 22158239.26 42287108.69 31258942.04 32146432.39 33320002.98 41061279.57 22182368.38 22555329.06 31254273.46 19963958.56 37793733.59 29781177.02 46964042.4 29915691.89 43868026.29 20525196.56 26661556.47 41940162.12 38898390.92 34246663.57 20468405.16 23658211.46 23979687.82 24482230.2 34599928.88 23640280.09 48213038.74 35518952.25 26939343.64 33355399.46 42463573.99 23030281.04 27002191.83 22614631.91 23111009.33 30780930.95 21720047.11 13351193.27 17854504.82 13825006.18 14551939.51 36869635.68 24318925.36 13490839.52 13237693.09 59856266.25 38035626.49 38595971.04 40466901.35 38605240.18 32714545.96 33182315.6 23075225.41 30057847.78 22702743.02 36539825.07 30081162.27 24667008.04 26913771.61 26685658.21 29481827.92 28023028.71 29030165.12 28382359.6 27844146.27 27640277.21 27279332.93 27691366.92 28380234.63 26917844.39 29083566.43 38364381.71 29527799.89 32440882.64 26104348.19 31529114.95 25983229.27 49499215.19 26444791.69 27007517.48 26679289.47 31566232.27 42557097.49 21976846.11 34962024.33 8094972.988 22897708.62 11410620.68 15324174.69 20840173.72 26251439.17 17337609.3 17983877.86 30775359.42 23275129.59 22976863.01 23510995.41 28467607.44 28898940.95 29359132.19 28648845.66 24584721.14 26917236.63 33745325.5 36022883.44 42937873.66 28617168.84 29616288.01 27978046.5 27208449.28 17276123.32 17312505.58 32520238.82 29680831.84 27648014.82 26307447.74 37805405.96 56776952.94 66037974.74 29452568.92 24048732.05 64931460.54 35612343 38604714.19 36795977.24 28870612.38 28155561.82 31359002 23322486.45 22920804.63 18804227.07 18047718.21 11702144.4 41360612.39 - - - - - 604.5732 55.7 4 604.7581_23.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118514.7623 0 0 204779.7576 0 0 0 0 0 0 112990.5517 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126577.6182 212331.0737 0 0 124706.8841 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 99650.88261 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217109.3198 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 604.7581 23.4 4 604.7822_55.2 0 0 826008.7604 2155107.75 237307.2414 576324.2586 384273.5525 0 0 355737.1743 0 0 0 0 0 0 472477.1636 0 0 518013.3845 0 0 326819.8707 0 252975.6067 290019.1724 0 1925956.339 0 3620199.096 0 0 567926.9449 0 0 0 0 0 0 0 0 432216.6496 0 249040.8452 280369.2086 167340.9302 0 829791.592 505035.9381 2111947.677 3881633.253 1069275.479 0 0 0 0 0 0 0 0 0 3212965.236 0 0 0 1991443.621 0 0 714926.1304 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1178237.656 0 0 0 0 644387.6635 1389566.715 1334203.037 815663.5776 0 0 0 0 0 0 0 0 0 0 2566158.234 0 0 0 0 0 0 0 2420015.427 0 1573133.563 0 0 0 0 1745523.741 360528.6971 1512786.725 0 0 514580.1914 3959866.163 0 0 0 0 940411.5017 0 0 0 0 0 0 0 833243.4858 76154.00511 0 0 391835.9423 458900.9454 84476.24213 145750.7414 0 0 721300.762 0 1894939.226 0 953719.0407 0 966007.2715 686052.926 0 0 4810539.003 0 0 465905.3037 0 0 91596.95587 364574.214 0 1151638.522 0 0 0 0 0 2223830.348 0 2819827.221 2814051.867 0 0 0 0 180735.5656 243123.3203 1273251.626 313246.8973 999612.7983 293634.5325 - - - - - 604.7822 55.2 4 604.79_67 3223669.913 1910281.531 2292361.358 2600548.27 8635015.995 9927447.085 17247231.7 16171588.36 6594345.347 13068324.38 8534402.13 10980302.96 8896365.074 12074780.65 12909924.57 10453510.04 9322180.547 17089065.74 15694867.64 14499485.42 12935166.3 14961907.26 6273931.653 8814426.389 6222006.485 8534909.461 16820362.99 7654400.97 14014408.29 9810478.37 9455096.354 10048902.89 10979292.5 12813924.01 15017039.45 10259282.56 14017849.52 17090039.03 15487992.65 8908512.618 13821254.38 12163630.19 12697306.61 12910194.54 10236190.41 8321732.633 3882566.278 2406856.176 2703314.522 1514089.519 3188950.371 1507779.571 7388713.059 6607256.324 13105975.43 11727777.3 13188142.32 15768759.4 13269675.18 10115522.77 15300680.48 12723617.61 15171534.1 11128448.1 11794567.86 9005791.254 11850963.22 11279585.91 12473740.79 7274725.844 13234599.85 11463643.12 8939713.633 6319751.984 14923552.73 12828438.59 12907754.43 13328973.26 7287885.856 13063793.42 13214299.64 13818981.81 11887570.9 12894909.69 12351363.12 10976101.93 17099994.44 12309920.94 9182739.696 15119629.33 9263513.881 11737832.78 9547590.396 9311117.63 1605107.725 1733746.813 1739278.186 1436489.248 4187500.588 2859196.65 7808924.144 5509423.405 12485770.89 13091874.48 10669372.1 14454403.37 8653865.983 8426485.753 15543431.8 10301455.9 17879258.21 9292269.965 19908568.12 13810007.39 9813813.72 14565521.69 13081232.46 16116645.49 13216612.57 13085195.14 6927914.267 6791047.802 11916596.32 9342763.708 10194017.46 14608791.25 12807789.88 10105268.45 10937935.64 10561055.05 15356142.37 11405923.28 16246340.31 12579487.64 13880100.94 14770499.26 9981929.272 9209211.588 10880497.06 12840872.62 8869131.049 8305371.235 2316272.603 3684024.669 1272905.124 2380807.118 4667716.471 4848089.662 9993251.723 9496559.149 15232212.83 14285368.63 12439985.95 10538644.72 11758223.65 13683862.81 8628289.63 0 13705162.15 11876014.34 16906454.34 19177720.08 3836084.258 8169789.653 4022828.368 11017682.03 12208383.34 8539801.946 8908718.855 16374248.25 11324789.4 10943700.94 8911851.062 14760036.35 14163624.04 15663605.73 14281509.29 11106894.27 9834464.46 9746674.221 8162269.451 12157323.36 11665080.1 14848124.16 13703813.73 9036649.437 10279163.04 3644595.2 4039405.669 2507699.441 6824035.528 - - - - - 604.79 67 4 604.8674_29.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 61255424.61 0 0 0 0 0 38800315.53 0 0 0 0 0 0 0 0 0 0 0 0 0 1638616.721 1648581.272 1713295.235 1626630.09 1584702.014 1734635.838 2269035.879 3615572.797 1779964.534 0 4256559.669 1799888.693 0 1838525.739 0 0 0 2930342.427 3702733.986 3524003.244 4041045.042 1811133.729 0 1704816.344 1736975.979 1676608.581 8195536.119 0 3089099.571 4328808.227 0 0 2244985.986 0 3143402.379 7053743.412 4321800.164 1620897.568 1712926.91 2614589.012 2465901.89 1796329.865 1761089.319 0 0 1719527.096 1673706.476 0 1560266.11 1546774.081 1561581.935 1434333.551 1553589.096 1573029.621 1538471.54 1657690.98 1642960.149 2093788.568 1618008.4 4713556.146 0 0 4474808.368 0 4912985.602 1958142.165 2823665.141 1719793.949 1576733.991 3332627.388 2234626.866 1568533.347 1498547.458 2718003.521 2145305.557 1466214.247 2813055.893 2477433.646 1484140.769 1477487.825 0 3611706.833 1493800.857 0 1523325.101 2816725.764 2376165.601 4392337.377 1556366.772 14456633.7 1642749.135 2349267.392 1792013.533 0 0 5660560.836 0 0 0 0 0 0 0 0 0 0 0 68571933.35 18319427.85 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257718.0371 0 0 0 0 0 0 283936.6757 0 0 0 0 0 0 0 0 0 0 C19460 Methyl selenac;Tetrakis(dimethyldithiocarbamato)-selenium M+2Na-H Unique NA 604.8674 29.1 4 604.9246_24.5 0 0 0 0 0 0 0 0 0 408058.4266 0 1915273.9 1350784.281 0 272881.4438 0 208009.9108 255485.2838 259639.5006 280220.4855 269288.242 1118385.319 0 970023.5348 0 0 0 824987.1365 466524.5263 0 653589.0739 0 0 529045.656 0 8592881.318 692839.4332 0 286032.1397 703355.8077 0 0 0 312618.9032 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1395384.425 3213437.723 672769.0007 0 0 0 0 0 1905963.001 0 484344.9443 0 0 0 640306.993 0 638289.9482 404034.1517 4090786.49 0 628935.2078 0 0 2970242.279 0 352512.4469 0 0 0 0 2210529.182 1083862.22 0 0 0 0 0 0 0 0 0 0 2007987.983 5453775.446 347959.3751 0 0 0 900794.0342 608496.5199 0 0 0 2074387.262 0 0 0 0 0 0 0 0 0 1835434.427 0 0 1128627.894 950059.5961 856298.1129 0 1289621.447 0 1197584.558 0 2161796.513 0 0 0 316832.0949 0 0 0 0 0 0 0 0 0 0 0 0 387531.9179 266990.0903 0 411939.2828 0 6869335.247 0 0 908651.3801 533966.0419 0 0 1288469.661 0 0 0 0 0 0 0 785667.5364 615491.7417 781205.9182 0 483635.6721 836189.3231 468659.0884 0 1028866.844 724621.401 405195.1627 1087873.416 737462.7134 345305.2061 0 0 0 0 0 0 - - - - - 604.9246 24.5 4 604.9339_85.1 0 0 0 0 637469.5076 270541.98 141383.2468 433302.5671 548261.9517 2234830.88 1829119.807 1649996.803 814344.2887 1172992.716 429071.9651 1920935.546 688975.288 103928.2073 911903.8337 798781.2875 1849078.766 1563144.326 414689.5696 664651.5086 538066.7553 735045.5645 407024.2425 2090669.609 2117524.437 775390.1984 840927.6129 804328.3651 855297.2706 1342584.068 1171398.603 0 2143818.33 1757221.511 567425.2695 648270.9291 1082272.192 1553353.437 2308957.112 2067108.446 515515.8894 618200.5132 0 0 0 0 0 0 181851.0343 103851.5739 744251.0435 553184.5922 766882.4414 1211027.829 686989.3798 3370475.449 809701.6461 778341.774 1366294.036 947692.7196 810598.9022 477856.4458 697794.6336 1824820.52 1259348.295 1578931.905 798556.3986 492079.3634 135048.2672 150181.1679 1707784.512 2345141.765 626291.8707 872744.5661 986383.3646 970714.1102 936011.5729 826582.6962 1432635.077 2496919.401 647251.936 1386491.388 1093357.287 479779.5919 726725.9145 1720865.178 495874.7475 824593.1877 451722.8402 486358.5606 0 0 0 0 0 0 173271.0802 198609.089 1398320.997 588888.5056 1565707.036 460737.0052 925807.5894 931749.75 832998.3901 592381.7746 1300665.169 672677.3006 805735.5455 936733.4132 738886.0527 896551.5782 512080.2744 1299238.811 1235892.856 936063.5479 164334.3157 139706.8719 1490580.936 1133506.525 1144904.69 1662500.702 911170.6224 698780.3897 2226032.147 1437717.962 802220.0596 1026398.278 1746674.838 540387.8699 3856837.459 618765.8412 1239889.644 821648.7664 1948768.412 330484.428 497229.7271 280617.1775 0 0 0 0 0 0 308468.1169 251076.3028 660183.556 502501.133 554650.232 390411.5542 1042329.97 907325.2885 676013.0035 0 1006862.276 1432863.711 801560.1135 1655642.014 0 0 0 752423.3822 634682.488 265784.2187 243477.3541 892482.5852 940843.2303 1341371.572 550919.8468 919540.4882 1337380.09 2795332.145 867271.437 799834.5825 2413485.399 874537.2323 2250339.007 1147566.169 903714.0077 1957683.692 2348917.648 444742.6806 518293.7048 0 0 0 0 C14760;C20344 Amaranth;Food red No2;New coccine;CI Acid red 18;Food red No102 M+H;M+H Multiple NA;NA 604.9339 85.1 3;3 605.0264_23.7 0 0 0 0 0 0 0 0 255678.9855 0 0 169035.2083 264442.09 228052.9757 249646.4927 0 274336.4374 550745.509 206601.8595 418509.256 0 197088.883 0 347126.7023 0 0 149436.9675 463612.6808 133301.6186 0 0 169651.1977 0 228118.806 201435.0665 0 538656.3579 0 0 324967.3788 269387.1342 0 0 136123.4298 0 0 0 0 0 0 0 0 0 0 144030.5998 0 0 765215.028 455678.7907 319891.42 230921.3052 0 132365.1819 0 0 232530.5351 796272.2796 77610.25757 892791.815 348456.749 591556.372 368590.5357 0 0 582208.7361 118760.8091 307378.994 0 80138.43564 0 677944.6391 411406.5559 185901.9789 453584.5366 403296.1744 572556.2117 1409768.26 0 274182.0975 0 814112.5497 398163.0251 0 0 0 0 0 0 0 0 0 0 44115.84802 359384.1383 230580.7226 57985.16757 601322.2434 1344437.982 400752.5302 73552.45106 115620.0641 0 127327.9707 0 198723.6608 705773.8408 0 301481.8478 124537.4105 448171.057 0 0 333773.5195 44085.99705 757101.3275 0 310160.3864 795461.8543 147769.5643 83269.44939 0 94459.77041 1046841.975 803387.0352 0 295406.6684 0 1223466.399 280659.0219 289978.8505 0 0 0 0 0 0 0 0 0 0 142716.5231 24163.01465 85645.03277 39264.28551 0 15795.44064 0 0 467052.3359 291949.7926 112270.7809 820508.8291 0 0 0 193545.4203 196975.7562 0 0 134890.4396 422788.5077 770434.3909 394292.4001 0 658730.5809 193420.461 273665.1934 373058.7153 324531.041 460605.0603 120885.8103 231727.2215 365065.7954 0 43744.01121 0 0 0 0 0 0 C18513 Thiamethoxam 2M+Na Unique NA 605.0264 23.7 4 605.0511_66.4 0 0 0 0 1525671.973 1479444.529 1382320.574 323611.0683 496442.0261 928703.1481 1132529.863 410701.4956 238796.7222 1028932.497 191713.0724 2094677.986 506067.4838 0 344319.7293 622642.4098 651067.9024 779540.2508 1466605.829 384284.7941 0 3354642.295 1662186.072 743969.2794 495914.0324 0 1947882.553 534665.5897 607895.7696 338159.162 867285.8677 875206.1855 314698.7041 469114.2336 616169.684 328729.7811 421032.9116 389459.0779 285297.7678 481657.1036 939460.0601 826946.8989 0 0 0 0 0 0 1120561.811 2557538.322 1961471.781 1160687.968 0 927557.9055 0 543306.0362 1055980.168 540391.7401 1062849.215 0 317593.659 778053.4972 0 447908.0642 1916487.47 185592.0522 1511958.749 0 3705610.072 110088.9284 1157592.141 602006.5216 0 337799.8563 395743.9953 1872546.381 1046480.72 0 290866.7935 522204.311 1046685.023 456018.0389 700629.0747 0 493686.3899 311979.3722 584173.856 1100296.238 356939.2093 359587.9115 0 509093.8095 0 0 478844.3866 0 2898401.214 368316.8421 865006.554 670723.6471 198453.0234 0 2472357.963 692725.1752 1006483.444 575454.6509 0 352884.2195 384759.8991 469925.3245 0 513565.2367 742597.9029 1271914.473 441070.281 0 1729161.687 0 544106.914 239958.1301 1400900.377 443383.3347 435565.7635 3336051.63 622553.9403 1886688.962 597224.75 280478.6199 603126.8864 0 1533901.12 409068.7609 489393.3462 1009939.265 398748.2931 619416.5849 416775.0235 0 0 0 0 0 0 0 1559945.853 260495.005 438886.5889 0 1123776.313 583359.232 372115.0724 661409.9034 0 0 2468197.081 922350.0163 817064.6056 946171.2048 0 0 0 597814.264 1937106.052 0 319744.1298 274297.5954 562995.0762 1098737.838 0 376650.2907 1429596.849 966510.2424 884532.679 700734.9697 1015170.648 378876.3175 560635.8593 419664.1531 683990.1654 318902.7736 969125.4967 0 0 0 0 0 0 C06604;C11460 Parathion;OO-Diethyl O-p-nitrophenyl phosphorothioate;Thiophos;DNTP;dTDP-4-oxo-5-C-methyl-L-rhamnose;dTDP-4-oxo-6-deoxy-5-C-methyl-L-mannose 2M+Na;M+2Na-H Multiple InChIKey=LCCNCVORNKJIRZ-UHFFFAOYSA-N;NA 605.0511 66.4 4;4 605.0888_27.6 0 0 0 0 0 0 0 0 565976.7451 0 0 314517.0795 262707.9741 0 316051.2668 0 0 760717.2576 1349238.733 0 0 86557.31262 0 669185.7854 0 0 139273.3455 565606.4659 0 0 0 0 0 41501.4133 1381244.249 0 0 5925.444041 0 0 0 129562.6324 0 509650.963 0 0 0 0 0 0 0 0 0 0 225218.7923 659325.5868 1658800.951 863266.3455 713453.4337 75113.91199 1405595.076 271468.3363 2786431.301 1104049.73 347624.7265 346926.2285 1449030.517 116232.2791 0 218986.5384 322853.0076 555437.0314 0 0 235846.7352 25804.62365 112863.3282 487678.4184 439576.5081 49359.26818 219818.99 252713.7555 1202517.295 467808.0365 222762.0187 154345.1297 176149.7585 1053183.096 122458.0688 0 884410.1844 60390.1493 0 0 0 0 0 0 0 0 0 303522.9433 467560.6791 165831.7247 561662.1338 1241634.823 205900.3456 289103.2821 833879.9203 395112.5519 740252.6768 0 274437.2034 620024.5767 157116.3569 0 528560.748 1000422.275 195573.327 944315.9487 0 0 0 975528.9677 336820.1566 521832.0083 175348.3314 1511684.469 448064.9291 1113349.58 206980.5242 107793.9468 199819.9631 0 0 120358.8753 108106.7983 966775.5186 282887.2519 522438.3926 0 0 0 0 3675573.179 0 0 0 1126219.284 0 225671.5583 0 1185724.599 0 478863.5703 0 0 0 1326137.721 0 154472.8416 0 0 0 308890.8708 993504.9842 0 0 0 0 955855.9397 0 0 0 115296.1462 0 777874.5302 799325.4133 528929.9449 0 0 591720.3333 1060389.938 314008.0362 0 0 997631.2757 0 0 0 0 C00389;C02806;C03662;C08577;C10068;C10072;C10078;C10079;C10105;C10177;C10192;C15031 Quercetin;33457-Pentahydroxyflavone;35734-Pentahydroxyflavone;8-Hydroxykaempferol;2-Hydroxypseudobaptigenin;Bracteatin;6-Hydroxykaempferol;6-Hydroxyluteolin;56734-Pentahydroxyflavone;Hypolaetin;8-Hydroxyluteolin;Isoetin;57245-Pentahydroxyflavone;Morin;35724-Pentahydroxyflavone;CINatural Yellow 8;Robinetin;5-Deoxymyricetin;Tricetin;57345-Pentahydroxyflavone;2-(4-Hydroxyphenyl)-5678-tetrahydroxy-4H-1-benzopyran-4-one;56784-Pentahydroxyflavone;Nortangeretin 2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H Multiple InChIKey=REFJWTPEDVJJIY-UHFFFAOYSA-N;NA;NA;NA;NA;InChIKey=VYAKIUWQLHRZGK-UHFFFAOYSA-N;NA;NA;InChIKey=YXOLAZRVSSWPPT-UHFFFAOYSA-N;NA;InChIKey=ARSRJFRKVXALTF-UHFFFAOYSA-N;NA 605.0888 27.6 4;4;4;4;4;4;4;4;4;4;4;4 605.2253_23.8 0 0 0 0 0 0 0 0 0 0 0 209493.2387 373811.6635 0 0 0 0 0 0 0 62843.77372 207840.4329 0 420953.9322 0 0 277618.3686 1179494.884 0 220223.5231 685625.6447 0 0 0 0 649176.8738 408741.8219 0 70369.48017 321882.9937 142023.5317 92359.56851 0 57386.40601 0 0 0 0 0 0 0 0 0 0 1393588.956 0 0 0 203282.6714 0 0 0 0 0 0 403092.6208 244785.7429 0 124998.687 263370.0574 396703.5234 437240.512 0 0 0 369821.6016 0 241496.3701 265592.91 265250.7014 147078.6618 137508.247 534361.4079 374826.2275 829884.7273 331867.9174 325087.0943 0 0 158209.1631 160104.0406 158742.8241 0 0 0 0 0 0 0 0 0 0 0 130108.7355 216458.3778 315449.8636 0 778551.8567 387383.9283 76711.14972 195905.4461 0 284803.3691 810794.1005 575681.4128 334523.3543 289982.476 0 0 97546.41141 0 0 412143.7628 262297.9208 0 0 488060.621 0 478485.0619 161432.7423 647247.2788 0 412263.5271 300507.908 1164118.114 617651.6792 718622.665 125877.5076 0 359796.2744 0 0 0 0 0 0 0 0 0 0 254289.2419 372201.1186 0 0 0 0 127688.0111 0 0 0 129237.4207 419210.3254 0 231585.8701 0 344676.4907 270206.5615 0 0 47679.99779 0 835377.314 0 1056607.277 0 363629.3267 452904.2561 1151402.807 199343.0791 67478.67879 219248.4704 553794.9343 0 400130.2811 0 0 0 0 0 0 0 C11259;C13441;C13721;C15486;C19174;C19222;C19223;C19390;C19393;C19394;C19465;C19466;C19467 Bicozamycin;Bicyclomycin;Dimethylaminoethyl reserpilinate dihydrochloride;Paratensiol;Cyanotriphenylborate;3-Deamino-3-oxonicotianamine;Dibenzoalpyrene;Dibenzodefpchrysene;12910-Dibenzopyrene;Dibenzoahpyrene;34:89-Dibenzopyrene;Dibenzoaipyrene;Dibenzoaefluoranthene;2356-Dibenzofluoranthene;Dibenzoaepyrene;Naphtho1234-defchrysene;Dibenzoelpyrene;Naphtho12-bfluoranthene;Indeno123-hichrysene;Naphtho21-afluoranthene;Dibenzajaceanthrylene;Naphtho23-epyrene;Dibenzodeqrnaphthacene 2M+H;M+ACN+Na;2M+Na;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 605.2253 23.8 4;4;4;4;4;4;4;4;4;4;4;4;4 605.3158_26.3 2760217.442 1027062.388 0 0 2185059.284 2058276.245 3267982.814 2200988.767 1936519.703 2622764.951 1587205.231 974596.1379 2613544.833 1627592.272 1147777.477 408426.3467 765506.9672 1437356.566 2387044.044 980287.5819 1343845.817 336397.83 3476021.975 1726629.031 621369.3557 1193398.878 1389362.394 1150054.34 580480.3076 0 707077.5895 2051335.129 2533445.326 3251601.951 1146074.287 0 990042.1529 0 122862.4303 117647.8582 0 0 1170484.068 1296009.235 151729.1363 280550.5132 5366472.383 0 1112341.348 2585540.529 0 0 794557.6856 743533.9753 889362.7281 2345338.149 3005348.09 2087996.841 1550425.202 768712.1003 2348617.773 1893935.242 4580149.458 923293.1854 740441.7201 2512137.393 799866.3626 6001301.919 0 844508.1918 1317156.809 0 833443.7527 1095446.615 1521744.744 489201.9065 674043.7505 0 387111.1441 1601332.89 0 0 3101145.488 882265.2107 807410.7984 0 0 1684885.458 2280984.569 1534446.828 0 444340.8689 804778.2974 1037487.584 0 0 1686253.385 1019343.745 0 0 1109684.329 1066113.132 1979325.131 1019284.489 607238.3533 0 1516615.808 0 0 1340430.655 0 940582.1485 0 646924.7685 860303.0945 1778427.186 0 688630.7035 1636933.912 0 1043003.784 1111815.92 5409010.545 2401871.417 2247685.215 1268968.765 1015162.041 3228211.858 1317283.628 800876.2029 2241564.179 1606059.508 1088381.309 433363.5231 1760596.736 0 857008.2919 1054244.307 2157015.182 1236906.351 894126.107 689230.344 0 0 1500283.815 844334.9159 0 0 877385.3608 835936.4416 1784731.041 1747404.954 1338124.855 1444340.749 1269711.675 995294.0986 0 0 2928674.837 1102685.139 1597948.277 2855801.322 1892248.968 2986889.466 1523260.194 1437025.799 894079.8989 838399.7708 829871.995 0 0 3190832.126 949614.7843 656007.7799 1240761.358 1594323.972 5661672.551 877149.3012 867618.3524 1652276.778 1237869.064 985269.7755 1869242.33 751299.8773 605307.1257 791033.902 932909.2966 2438506.144 0 2205132.997 2292571.038 C08658;C10302;C10719;C14243;C18166;C19934;C20201 Anopterine;Arnebinone;Nordihydroguaiaretic acid;NDGA;33-Dihydroxyhexestrol;44-(12-Diethylethylene)dipyrocatechol;Enterodiol;Prosolanapyrone III;4-Methoxy-2-oxo-6-(1E7E9E)-undeca-179-trien-1-yl-2H-pyran-3-carboxaldehyde;(-)-Solanapyrone A;Solanapyrone A;4-Methoxy-6-((1R2S4aR8aR)-2-methyl-124a56788a-octahydronaphthalen-1-yl)-2-oxo-2H-pyran-3-carboxaldehyde M+ACN+Na;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H Multiple NA;NA;InChIKey=HCZKYJDFEPMADG-RYUDHWBXSA-N;NA;InChIKey=DWONJCNDULPHLV-HOTGVXAUSA-N;NA;NA 605.3158 26.3 4;4;4;4;4;4;4 605.422_26.1 0 0 0 0 0 0 417213.1251 812443.6351 799743.8524 840373.7944 587877.4015 919957.2241 1100350.068 634081.015 773457.9118 778517.2516 647711.6251 748950.2653 977246.1733 1200355.852 784118.8469 687216.7104 0 1156252.889 0 0 1229313.648 1700780.634 394047.2579 4793985.563 1089133.327 953839.258 0 912006.5396 835473.7845 13813609.3 820654.4626 370090.285 729070.5769 1204586.718 895084.1043 794961.0813 628361.3596 642637.8101 0 0 0 0 0 0 0 0 0 0 2814573.602 1461050.884 0 1887842.066 1628468.699 1247245.156 2601622.147 1911442.143 2074532.958 0 823719.0051 0 3010465.55 2278588.719 1644989.186 1879988.561 3591150.199 1687142.821 0 0 1330276.579 3351183.428 4494515.934 881566.6693 2097646.556 0 2551306.553 1063426.156 894662.026 0 2808364.975 0 2492834.565 1830853.62 1136598.2 0 2217672.593 2476498.903 0 0 0 0 0 0 0 0 0 0 575637.3539 2622798.715 0 0 2523932.549 0 1683798.972 2258429.409 1401523.658 0 1791716.282 1548293.663 2792317.048 700638.1877 0 2926382.777 784640.9837 2713224.885 0 0 922760.3096 2000708.91 1537096.078 199222.2269 2865505.119 2688465.987 3431218.083 0 1466224.976 2043502.434 3069298.318 1158736.941 1653670.668 0 1042894.517 1902166.746 5370474.787 2051872.019 0 0 0 0 0 0 0 0 0 0 585559.2069 557244.7066 516499.6974 432852.9907 498385.7182 782449.7185 11155347.4 2400080.618 1073374.328 450710.5662 646723.2211 577997.1812 0 4140190.491 940759.4419 227832.5989 664488.0857 0 0 704640.6141 712499.3148 1654839.957 474320.2761 917061.6566 412379.2284 1811895.185 1102435.152 1702311.434 886010.735 1254775.449 1267421.801 1201828.811 565648.9533 651862.5941 611283.016 0 0 0 0 0 0 C08585;C08606;C08614;C13431;C13433;C15932;C16274;C16284 Capsorubin;Neoxanthin;all-trans-Neoxanthin;Violaxanthin;all-trans-Violaxanthin;9-cis-Neoxanthin;9-cis-Violaxanthin;4-Hydroxymyxol;(2S2S)-Oscillol;Nostoxanthin M_[+5];M_[+5];M_[+5];M_[+5];M_[+5];M_[+5];M_[+5];M_[+5] Multiple InChIKey=GVOIABOMXKDDGU-YUURSNASSA-N;InChIKey=PGYAYSRVSAJXTE-CLONMANBSA-N;InChIKey=SZCBXWMUOPQSOX-LOIAFDEVSA-N;NA;NA;NA;NA;NA 605.422 26.1 2;2;2;2;2;2;2;2 605.4299_28.5 0 0 0 0 0 0 1032288.152 1027384.033 1102811.319 1041645.115 1419684.865 1392385.891 1307634.171 990680.3351 983509.004 928058.076 794572.7745 779868.0345 1228097.402 1045552.972 1094753.704 1310248.875 0 2033557.061 0 0 1561444.77 1916030.669 921495.7581 3617113.121 1112447.359 1261828.062 0 1134126.063 1148472.339 6006452.322 1114266.138 1057999.664 1037676.073 1460372.321 1100343.769 1108259.135 849467.4841 1105314.753 0 0 0 0 0 0 0 0 0 0 1037586.763 0 0 1975586.866 1326101.507 533730.0349 1194441.203 1066355.589 1623379.64 174515.1013 1003125.876 2272071.796 1759708.231 690543.0687 1698756.641 1365500.225 3302577.047 2259170.275 0 0 1408606.78 2744443.162 2271268.851 924429.1131 1287781.773 1800645.047 1404610.726 1602416.19 2904979.459 1386481.536 1831269.415 0 1020309.231 1437188.874 1147193.268 302032.8082 994416.882 2116185.924 0 0 0 0 0 0 0 0 0 0 1030548.402 1326832.806 844406.107 748237.1246 1251785.553 3065895.206 4117409.572 1091460.089 1265012.417 834255.1645 1125732.286 1782589.861 2080133.181 1303642.37 1365385.56 2334100.547 1112787.683 2803554.498 0 0 1257943.025 1298675.059 1242812.306 741036.8552 1041573.871 1280449.923 1762650.653 979198.2074 844400.4779 1116621.125 1690100.323 2457452.633 875047.5107 862605.1073 715785.9534 1285257.608 1596495.413 1486580.882 0 0 0 0 0 0 0 0 0 0 1175865.819 910938.1574 676127.8794 807333.86 1179291.019 700100.3075 0 2049602.92 1738020.849 971331.6629 1827261.035 1240802.585 0 904335.537 3304370.451 1299230.277 1544404.403 0 0 1396079.31 1325353.492 1255910.302 1229039.505 1467909.673 3375741.558 1576619.573 1450043.244 1974900.027 1770973.132 973303.3064 1320027.405 1285933.344 1577038.282 789279.0122 659072.3687 0 0 0 0 0 0 C07785;C15879;C15903;C16277;C16279 Emedastine;Hydroxyspirilloxanthin;Monodemethyl spirilloxanthin;Spheroidenone;Spheroiden-2-one;Rg-Keto I;Thiothece-474 2M+H;M+Na;M+Na;M+Na;M+Na Multiple InChIKey=KBUZBQVCBVDWKX-UHFFFAOYSA-N;NA;NA;NA;NA 605.4299 28.5 4;4;4;4;4 605.5708_55.5 4261948.838 1589622.986 1084979.786 1699548.443 4131153.957 3357093.497 1865514.78 1559099.913 0 3077925.043 875920.6999 1049559.309 1395291.754 4271102.805 969727.3522 1148771.254 2140017.031 0 986811.2877 999720.4944 1399558.166 2905783.371 0 766507.8217 2780180.874 3027666.036 410907.4089 0 1758814.866 1488257.083 250212.7104 710708.2246 2237172.095 732578.654 1183479.842 713195.8508 0 1908316.771 1857399.806 1377043.613 1456290.535 913933.1481 1953866.429 1737159.926 3381789.911 3088130.196 0 1067687.63 1605190.757 0 0 0 1267396.741 732535.7018 1708436.848 1363220.498 1223627.006 2596229.225 1460386.692 1710134.195 1148657.961 986517.1316 5309444.275 1586728.821 1046313.913 671159.0433 998862.6122 1514406.605 1090169.737 951298.5622 2442807.851 1806551.968 0 596629.8865 1645723.028 1359573.089 1533597.85 1112803.442 1427387.837 3929886.042 1618771.807 956829.6596 1152408.399 1401827.097 2319356.656 1090245.551 1307283.571 960568.1561 858455.1606 1155272.673 711449.1045 990822.1511 1310978.745 1266956.852 739673.4752 2824058.259 0 0 1081358.779 0 888949.3483 782612.7285 1312563.067 782641.1293 3163628.644 1108494.955 1197343.866 5254890.636 691741.744 1200969.804 1800592.277 702408.2698 1077621.422 1140978.906 1144459.096 919263.916 954327.9698 1581546.025 838965.8282 1600247.166 0 1370557.171 2608419.703 2576835.214 1184971.732 981555.5899 974128.627 3098665.423 1675371.316 1330616.295 1488189.503 1016182.084 1442443.943 2949634.299 1354225.467 879091.7769 2166309.579 1349038.422 1137862.622 1168694.646 1172496.294 776196.3344 467877.0322 0 0 0 0 1045232.591 608060.5542 570507.5351 1109628.669 730655.5173 772640.3964 1124927.544 1342275.313 877690.13 606265.9857 1219140.518 851969.9085 1545862.118 1727217.215 1262052.426 1942377.78 927285.0128 2206178.663 1863155.351 1865624.03 474240.9546 557918.7003 1681815.551 1539533.027 956466.5519 3041272.033 2260330.845 1022202.352 862641.7947 2037533.081 5120769.276 957984.2354 1253735.677 2063759.82 2764653.873 656479.568 841318.7589 2122676.669 0 2027363.293 0 0 0 1675486.459 - - - - - 605.5708 55.5 4 605.5884_51.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1080044.394 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368607.997 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2125901.261 0 0 0 0 0 0 0 0 0 2216419.608 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 605.5884 51.3 4 605.608_54.3 4240135.548 0 0 1322359.74 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430840.6583 0 0 0 0 0 0 0 0 4078193.027 0 0 0 0 0 0 0 0 0 0 0 2665334.274 0 0 0 0 0 0 0 0 0 1098145.129 0 0 0 0 0 0 0 0 0 0 0 0 2660917.545 0 0 0 1075314.156 0 1495414.165 1110811.581 0 0 974317.2361 0 0 0 0 0 2602217.009 1474160.699 3292136.935 4192431.326 0 0 1282988.941 0 0 2632661.612 0 0 0 0 0 0 0 0 0 0 1245416.439 1472164.836 0 1345840.649 0 2142226.558 0 423622.4516 0 650072.093 2173736.138 0 708753.6216 838964.5172 0 3051268.921 0 0 799252.3352 0 0 0 0 1132879.449 3545050.592 954387.2982 0 3085608.311 2265614.745 0 0 349396.2045 0 2543709.672 1129200.888 0 1165413.416 0 0 0 1646379.76 0 0 952793.7567 1438659.821 1346877.999 614608.4604 0 1087526.661 3772246.109 1165713.905 1288701.464 0 0 0 0 0 0 1965864.05 0 1999561.742 0 0 0 1002837.489 0 803455.676 0 0 0 0 1227699.267 0 0 2657690.298 1755402.56 0 0 927229.9905 1338026.778 8206782.129 0 0 0 0 1542602.127 1528286.014 1375083.739 0 - - - - - 605.608 54.3 4 605.6216_26.1 0 1448882.002 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257210.868 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1635950.646 62508.96869 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268770.5554 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 419312.824 251165.1397 0 0 256463.4452 2682334.73 0 0 0 0 0 0 0 0 0 0 0 0 160917.5849 0 0 0 0 0 483088.6443 780634.6496 0 0 601141.9664 0 0 0 0 0 0 0 0 0 0 0 0 170567.6759 0 0 0 0 0 0 0 1153314.771 0 0 0 0 0 2984489.84 0 0 0 - - - - - 605.6216 26.1 4 605.6778_23.9 0 0 0 0 0 0 0 0 132699.8666 487595.4396 0 180679.2014 0 193039.3908 0 0 0 0 0 0 0 0 0 1619623.595 0 0 234707.8887 0 0 1154260.979 0 135413.8039 0 201306.874 168243.7026 396140.9966 0 0 359827.3956 1246739.327 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 409217.0934 387145.2546 588162.3028 0 0 265985.7354 0 0 0 0 274651.364 1477253.425 372124.402 0 1965909.289 0 0 188597.8918 420444.9401 252576.614 0 180133.3398 0 0 254312.4845 805892.1991 380731.184 358908.2475 524866.8665 368884.9283 0 0 0 0 874661.2002 0 0 0 0 0 0 0 0 0 0 659259.9268 0 0 723020.8006 418323.0519 54538.12081 1235700.931 484475.0739 307794.5963 146850.0404 0 0 181778.7876 98215.19562 1008046.111 1218913.549 472500.1952 969698.0449 0 0 0 0 575805.4007 0 627895.9963 0 0 0 403102.4837 0 573536.4617 505051.8599 632788.9723 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213277.0529 1429570.865 174049.2636 105806.2778 188585.0294 0 1387862.415 1841508.167 136271.868 203124.7737 137497.2391 246551.6075 0 0 797434.3755 698469.1082 313084.9618 0 0 409486.0207 0 458597.9399 310700.4215 459162.5654 223941.2826 285980.5486 341044.7477 700418.0848 0 210059.8968 261236.0092 487047.7151 430518.1631 0 452281.7088 0 0 0 0 0 0 - - - - - 605.6778 23.9 4 605.7514_24.4 0 0 0 0 0 0 0 0 653052.9927 0 0 864187.553 354849.7038 312488.2911 0 532509.5687 0 0 0 0 0 0 0 395150.8325 0 0 570939.4139 272215.9977 0 1233027.316 0 0 0 0 0 2516642.61 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1625866.981 0 0 0 472973.8783 266559.1182 0 0 1090229.426 0 0 208869.4709 395692.8145 0 0 0 817066.1244 0 0 0 231217.7685 4998447.106 366760.933 0 469316.266 0 0 0 413432.6626 199109.3839 761059.9897 2034160.624 0 0 293167.7818 0 0 1059981.33 0 0 0 0 0 0 0 0 0 0 50894.54527 757034.6999 0 688470.0819 0 987833.2423 0 513161.2553 0 0 0 0 1500245.183 0 0 0 585775.4372 0 0 0 393668.3522 4529618.816 237274.0919 359836.8929 0 868855.8568 0 372950.648 0 506526.5417 1361730.803 905915.2331 314389.7304 0 2095065.617 0 0 167586.9129 0 0 0 0 0 0 0 0 0 0 517522.5923 0 321037.3622 292489.4726 383516.6897 455575.4558 1739762.274 3833303.578 0 0 223479.0285 0 0 0 0 253512.7434 328024.1652 0 0 1761240.342 0 577227.21 859262.3993 204899.9489 148028.171 514361.5178 0 528020.4195 627174.4911 1048096.005 392919.7335 604888.1146 388371.5548 0 0 0 0 0 0 0 0 - - - - - 605.7514 24.4 4 605.7919_70.3 0 0 0 0 0 0 0 621937.6402 0 0 0 0 0 0 0 1755502.146 0 0 0 0 1066454.472 74712.15241 90121.66956 0 0 0 1406056.391 0 0 0 0 0 1957860.997 1883371.312 0 0 0 1610043.408 0 0 0 0 0 0 0 0 0 0 0 0 0 0 662015.8192 395682.9289 1133659.217 424395.1763 518537.0312 437871.5487 0 1075802.868 0 378338.8151 3037691.011 370539.8244 336500.2686 0 290640.8932 786079.9138 1055898.83 1465912.396 0 390409.3236 350764.8072 521777.4929 775498.8322 292100.2375 1474275.382 0 528502.1976 338187.127 360004.8697 401960.6272 0 2207529.357 0 0 0 406278.049 397798.0756 438428.8582 438444.9023 317312.1979 0 0 0 4963163.735 0 0 0 0 0 117072.3057 976750.4753 231268.3911 767502.1353 268798.0577 2648204.536 1092869.636 3689407.677 0 1609690.247 0 0 2248045.297 0 0 329848.7191 1500782.665 951128.768 692376.1882 0 252519.9562 0 209828.9405 0 1271335.299 348875.2637 297584.2134 0 0 363679.5073 645446.3603 0 0 818017.9204 279854.0792 656586.2661 1622477.852 0 291107.855 1454896.646 0 0 0 0 0 0 0 0 210710.6198 1226431.795 320805.0331 244258.7148 331147.72 2476173.289 882944.6492 0 0 0 0 2103504.691 0 507856.4534 127105.0753 0 0 2345239.959 155960.8085 0 442315.0671 0 0 0 0 0 894721.0201 0 0 0 0 0 377373.8753 2625959.359 0 0 0 0 0 0 0 0 - - - - - 605.7919 70.3 4 605.8993_13 77347.26576 0 489196.38 1322808.276 59302.31738 65476.55122 79863.69013 301750.0372 60339.44785 0 100185.7028 82798.68039 88020.69615 162796.604 79452.28085 85584.73547 84179.90917 84951.27737 102863.9249 92603.9347 204075.8282 104477.067 68148.68055 109425.5836 101626.5056 88292.06766 99062.20921 67754.58257 0 9248313.026 0 92594.94056 56287.05685 96065.32381 66161.84649 0 56628.83409 87580.8538 87581.04722 66063.9748 102876.1105 65234.38647 87154.55101 60812.84898 105139.7319 86036.37658 88372.72477 82283.01649 2144299.749 0 3835065.341 2097772.608 0 78441.61628 0 0 0 0 0 695476.9808 49281.14888 214423.3956 0 0 0 26094.59261 109059.4795 0 0 0 3025749.418 0 0 0 0 84917.53673 32810.53628 0 68988.15294 734906.6767 0 916855.2548 0 0 296098.746 1026707.448 0 0 0 72099.04205 0 331865.3425 0 0 1939587.897 0 2370614.683 53143.32922 1836358.55 6108893.44 92996.80858 0 49688.19179 121147.2113 102028.52 0 0 333082.7848 0 114868.4461 0 97390.29276 82965.97752 88025.65157 81879.33168 124630.4232 83591.54202 109663.1153 112415.7312 357374.7691 131531.45 93429.81547 88282.28495 136925.7053 0 54469.1032 0 86643.39843 68336.22345 0 66385.54554 74178.34857 103171.645 106055.3851 73142.89729 43193.0883 0 85990.08977 39138.47908 65564.45084 74807.54623 101101.0727 2606906.051 4028767.271 51991.94703 0 3338957.164 2067417.463 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4076592.794 3443278.251 0 0 - - - - - 605.8993 13 4 605.9227_24 0 0 0 0 0 0 1257578.445 549766.275 594914.5413 0 251404.9209 0 364020.75 249529.6199 278403.3356 377561.2905 0 288089.1758 331965.0951 410748.0452 229471.809 205207.6086 1151992.724 297099.8056 0 0 0 261150.0563 478628.9396 0 916987.3539 0 126429.0469 2026240.585 303759.4458 0 331953.9708 0 151111.0694 260235.5218 0 159016.0115 167221.8183 422097.1116 0 0 0 0 0 0 0 0 0 0 0 651792.1557 0 201721.0507 814875.9203 231184.9673 0 0 428055.4494 1038134.544 1523393.181 720775.0422 0 198378.6531 68825.01276 0 355340.6786 655875.0796 0 0 118285.6446 1048811.439 1418574.175 294974.6978 1663306.667 0 627934.0058 736770.4641 970067.9823 0 136086.6912 0 0 0 306366.2086 0 546618.7669 104263.2876 0 0 0 0 0 0 0 0 0 0 1194825.498 837899.0895 0 70252.67288 204846.9003 785380.8895 2335006.953 0 0 0 0 0 3380095.886 804238.4322 637613.3034 0 433190.4178 0 0 0 357090.3971 0 0 0 0 699299.5421 0 458446.1563 0 652691.2824 1160479.093 1491355.199 1000411.143 0 0 801139.3172 644978.8244 186943.2575 0 0 0 0 0 0 0 0 0 0 483425.4713 0 375308.2331 0 354776.9734 0 1953425.069 5175487.239 1411849.662 78730.64585 758793.0112 661203.4096 0 190993.1552 767027.7363 377088.048 370656.9085 0 0 33796.48327 314977.2985 926137.1634 162560.1373 889414.8356 0 0 0 1135133.879 989758.3256 0 189151.3603 806683.2018 284386.5985 0 104940.832 0 0 0 0 0 0 - - - - - 605.9227 24 4 605.9696_72.1 0 0 0 0 231330.0621 449583.8851 105233.0108 0 210634.9816 1404247.46 0 250201.0604 260244.6653 0 551065.4525 0 141997.9295 0 2380641.656 0 134056.6329 0 74733.22412 202554.6893 223413.888 167253.0983 207933.2549 104811.4457 0 0 203479.8787 255758.888 286599.8244 218594.944 46706.59614 0 254664.8848 242286.0602 154372.6453 210914.1467 0 298382.048 1072340.212 157975.1431 420918.1592 490592.5127 0 0 0 2935881.446 0 0 0 0 0 0 0 0 0 82484.2378 0 0 195769.5228 0 0 0 0 198981.771 120014.3492 140159.1748 0 444683.5239 0 0 497242.3512 0 0 0 0 247832.812 105098.4648 0 120396.3649 631206.6852 0 178962.9023 0 0 0 168858.4821 0 214887.8107 592545.4941 249620.618 0 0 0 0 0 0 0 0 214475.1539 0 225520.9614 0 21234.23857 0 0 679012.4986 0 0 459701.5288 0 0 0 0 0 0 0 0 0 0 58275.35945 176265.6733 0 0 0 338365.9523 0 0 190120.6377 440895.5682 0 147744.8499 265053.4513 0 893213.3938 275343.359 0 264264.1487 601800.7283 0 0 0 0 0 0 0 0 0 0 0 150418.3319 240056.1574 495291.3583 0 0 0 313066.4481 218668.8855 0 0 0 0 448441.6709 0 0 0 318045.088 0 0 0 310909.4907 0 256903.2917 0 0 0 261959.3143 0 616418.7407 0 0 776601.0656 339888.2907 549891.8709 0 0 0 0 - - - - - 605.9696 72.1 4 606.0892_24.5 0 0 0 0 0 1170122.041 1299541.838 196868.6097 392835.4819 348457.2586 1148744.994 427143.483 184110.3802 377986.8976 513667.759 661623.0917 937113.4472 383410.9633 403852.9611 1068504.769 733318.3934 678188.4007 137628.036 536640.8836 0 0 750220.1903 753731.3008 1218471.108 7989887.894 803959.8165 1023582.919 0 986328.2135 419165.1741 7000976.801 715242.8497 484850.0562 1027369.609 380116.4726 186542.8073 817160.636 250667.1959 1637844.915 0 0 0 0 0 0 0 0 0 0 713139.0248 0 4624341.879 671575.6152 2412635.084 434414.3358 1840024.295 499969.0849 440730.7375 1401002.332 399261.0399 446846.7895 454506.396 862330.0846 1652824.956 944526.7857 1468778.97 250269.2526 1694098.612 0 1551674.203 2588095.653 1444063.787 668574.6781 395022.1893 1327382.161 590848.1454 3750002.538 901756.9692 133420.6685 271514.6701 841000.3803 402615.8204 962995.0437 60125.52672 2863922.811 799394.154 826130.877 0 140720.2379 0 0 0 0 0 0 0 0 318237.4761 481513.2079 153416.4209 3243777.019 686448.1176 2151427.319 1368168.379 0 2423060.915 1148128.032 0 0 1268948.606 1449408.386 0 674830.6584 1939411.061 3739279.358 0 0 1064929.824 0 233519.5028 3920189.957 548319.6583 1116893.265 1737903.265 0 428112.4708 1027234.737 614848.3983 540567.7471 0 695971.1564 1486549.371 3594990.684 4059440.324 0 0 0 0 0 0 0 0 0 0 0 570039.1119 417159.6984 591580.8102 299052.114 580731.472 311121.9769 5953862.62 7048237.894 1478810.324 428757.0751 953877.1237 353835.8154 0 227085.7679 5270721.153 449432.5488 2977970.498 0 0 609194.175 100805.7498 882709.1164 742233.0474 884272.1742 363236.7908 723893.7556 836653.479 973561.4625 540130.3735 620121.3558 359556.9845 233302.5691 442154.1407 820815.4933 127384.7148 546786.1705 569566.3671 800244.4994 0 0 0 C00096;C00394;C01581;C02280;C15925 GDP-mannose;GDP-D-mannose;GDP-alpha-D-mannose;GDP-glucose;GDP-D-glucose;GDP-alpha-D-glucose;GDPhexose;GDP-L-galactose;GDP-L-gulose M+H;M+H;M+H;M+H;M+H Multiple InChIKey=MVMSCBBUIHUTGJ-GDJBGNAASA-N;InChIKey=MVMSCBBUIHUTGJ-LRJDVEEWSA-N;NA;NA;NA 606.0892 24.5 3;3;3;3;3 606.174_23.9 0 0 0 0 0 0 0 919703.21 39565.5952 0 628354.1263 341127.4443 0 0 0 0 225886.9064 0 173094.6922 219400.5672 382357.1294 0 0 276382.5094 0 0 259845.0109 0 0 2933159.1 148543.5206 0 0 0 629859.1338 2079425.863 1245368.083 0 195115.2302 0 0 0 202167.827 0 0 0 0 0 0 0 0 0 0 0 274015.1454 533514.1298 0 774661.8444 348349.3228 138764.8763 827926.1535 253475.1116 688832.332 0 1450498.823 0 557538.6467 211398.2245 453547.3869 498097.0779 576830.4639 0 0 0 831143.6488 519896.2905 609052.4319 216771.1103 313935.6675 2407845.932 357531.1695 160398.196 610876.2801 510184.3658 1264537.194 188109.8728 539336.7049 275074.3269 0 0 195344.3652 0 0 0 0 0 0 0 0 0 0 0 191794.1115 1156693.919 544598.0267 0 510500.9753 583695.2478 498734.9274 384151.1676 289680.2589 0 0 177776.6101 167728.1969 574411.2571 0 527646.7752 0 0 0 0 485015.8837 0 0 0 901856.7751 200175.9684 441919.278 982678.247 0 0 2213615.879 0 95088.27464 96816.67583 0 811338.4292 0 1231442.576 0 0 0 0 0 0 0 0 0 0 315023.9891 585495.6449 629845.1833 76502.63356 338081.9646 0 2563327.401 3157390.422 491276.1218 365741.7925 646861.6728 108361.1336 0 182331.9137 0 671488.3943 219016.14 0 0 170113.9066 0 0 228598.7426 107485.6267 0 236492.8147 351407.9402 0 0 432928.2458 270666.7513 203151.2982 239362.0135 0 366796.9019 0 0 0 0 0 0 - - - - - 606.174 23.9 4 606.1842_101 0 0 0 0 0 0 0 153085.4774 0 165220.8645 434920.7273 0 0 0 0 81678.67859 0 102574.389 0 0 83887.63525 106394.7289 121551.9704 86451.52214 0 364758.4429 0 0 63512.27409 0 0 62209.14238 183014.4847 38193.91797 60616.79633 0 57840.27397 66843.24048 47206.24174 62301.42424 0 94808.51564 86633.71966 0 73042.90353 0 0 0 0 0 0 0 130000.8502 139571.6247 0 38378.66792 43890.34826 0 0 48023.96772 0 0 84032.63646 0 0 0 0 137859.2325 0 0 0 0 124617.7588 126908.3321 0 0 0 0 0 0 0 0 161701.3188 0 0 0 0 37131.07323 39749.78311 82046.73453 63820.88922 109911.1217 269459.6347 184356.6321 73752.08832 81104.1867 0 0 0 0 135449.7763 173107.2889 141748.1815 0 0 74750.67891 0 0 81752.96631 0 0 107674.3361 84647.62208 67098.11746 0 65955.27278 0 68522.95563 0 0 106359.2844 104222.6697 71039.96778 0 0 54177.27151 0 0 0 0 78629.55802 182613.5536 0 0 158725.0704 61823.40732 60819.90707 130255.2947 107828.7348 101823.8892 148758.1797 170560.5352 0 0 0 0 0 0 51253.25012 59574.03441 63141.83349 0 86970.12309 0 44601.51896 49076.56867 0 0 0 0 118872.5832 106460.8906 0 0 0 41763.12059 89178.48631 48899.43878 52478.03847 80072.49821 301472.9721 0 106210.3167 46326.01519 410973.8021 163784.7293 122050.4805 158663.0835 0 237885.504 117561.03 122927.1294 0 129367.5288 91852.71553 81497.0977 102578.434 0 0 0 0 C04858;C10110;C10181;C12057;C16491;C16803;C18696 Apigenin 7-O-beta-D-apiosyl-(1-2)-beta-D-glucoside;7-O-(beta-D-Apiofuranosyl-12-beta-D-glucosyl)-574-trihydroxyflavone;Apiin;7-(2-O-D-Apio-beta-D-furanosyl-beta-D-glucopyranosyl)oxy-5-hydroxy-2-(4-hydroxy-phenyl)-4H-1-benzopyran-4-one;Apioside;Neoschaftoside;Schaftoside;Cyclothialidine;Isovitexin 2-O-arabinoside;Glucofrangulin B;Flocoumafen M+ACN+H;M+ACN+H;M+ACN+H;M+H-2H2O;M+ACN+H;M+ACN+H;M+ACN+Na Multiple InChIKey=NTDLXWMIWOECHG-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA 606.1842 101 4;4;4;4;4;4;4 606.2771_25.8 0 0 0 0 0 0 0 0 0 0 0 240455.3376 0 0 388307.0919 0 0 256562.4436 313903.6259 0 0 0 0 0 0 0 0 773936.2797 0 0 359120.0406 0 0 118340.4007 165959.5403 0 0 0 0 21855.93701 0 1022236.216 134808.9616 0 0 0 0 0 0 0 0 0 0 0 1710001.663 0 0 326213.3647 2256120.353 0 0 291022.4955 0 0 0 1009170.804 0 0 0 3387492.227 630643.0961 1126396.889 0 0 3974796.17 1064215.746 0 0 0 227467.8809 0 0 525145.4717 0 541411.3272 0 0 0 366742.6679 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340499.5176 16138291.26 0 325063.3407 0 358268.4442 741826.511 0 1272173.291 2609925.335 323369.0901 1755188.325 0 0 0 391040.9142 0 0 0 0 0 0 284828.734 0 0 0 0 0 0 0 400097.228 0 0 0 0 316940.817 510850.5796 0 0 0 0 0 0 0 0 0 0 0 0 0 1438554.673 0 0 10769112.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 527651.7519 0 0 0 3595841.003 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 606.2771 25.8 4 606.2953_45 0 0 2136275.026 1042067.362 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2554602.862 2110838.499 1300078.085 1049791.163 2351255.13 2237422.693 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 535683.8544 0 0 0 0 0 0 0 0 3266066.945 2723478.517 1676402.133 1254029.213 1833139.236 2141421.079 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3455150.85 2545405.667 2351550.489 1889435.045 2783030.102 3016262.095 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 722166.2056 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3186701.061 3176695.25 2290841.344 1118949.619 - - - - - 606.2953 45 4 606.3208_27.2 1627161.476 0 0 4741021.633 265116.1446 448676.1243 572233.3458 615626.1786 986054.5867 922126.2805 597438.4696 1219559.402 1475067.192 808638.1295 6367148.056 1009934.738 0 271600.067 7192188.568 2060967.379 1138920.045 1643382.827 683546.5203 905970.0227 0 71040.59315 4910033.197 2678583.685 208120.2527 0 0 401270.1552 1172269.686 731941.839 1645021.326 0 0 0 0 0 0 0 0 425634.0332 0 0 2696581.885 0 0 0 0 0 565104.5431 467805.3372 0 920656.8952 1702937.096 2184572.314 0 0 5990090.728 632058.7269 0 0 0 0 369255.4559 1449032.143 0 0 931314.4001 0 452109.8704 0 1565677.876 0 0 0 0 746676.2189 0 0 0 0 0 0 0 453329.5339 920959.7932 0 0 0 0 0 0 0 0 0 0 0 557359.8269 554617.9435 5285708.221 0 0 0 1453666.227 0 0 2407705.326 1650073.248 0 0 0 0 662252.1569 0 642064.5306 699095.3235 0 632472.6529 606282.1876 1135515.25 618978.4329 2482035.085 637230.4322 0 801851.9913 453631.7781 0 0 872685.0839 0 0 6366585.675 0 1679672.593 0 1106585.322 477558.4058 0 0 0 0 0 0 0 0 296432.4545 655029.8519 777042.2491 397229.7597 582607.2099 3721851.477 166761.8665 0 0 0 0 0 0 0 0 1217238.664 0 0 0 3585142.108 0 0 0 660224.4266 4521332.537 0 1279201.743 0 0 0 0 747035.7658 0 0 0 0 0 0 1998198.095 0 0 0 2235077.63 C11296 N-Acetyl-leu-leu-leu-tyr-amide;NAc-L3Y-amide M+2Na-H Unique NA 606.3208 27.2 4 606.4046_30.4 0 0 0 0 0 0 431035.8117 527164.5093 1465237.502 474917.4257 1542971.951 1070998.968 824708.0554 565678.3933 0 2022070.114 371159.1271 556730.3952 918052.9908 323146.1658 677770.5069 645364.3325 0 4820224.546 0 0 1012338.728 1795576.74 1339856.999 9372506.434 830142.5891 1996001.865 0 674129.396 912344.4591 6128824.658 1811627.72 432510.0156 381834.5665 1197907.118 973861.4319 1206617.501 394933.4391 623716.6397 0 0 0 0 0 0 0 0 0 0 1786598.415 363163.4358 0 1774857.583 1302028.014 795934.5066 1266195.948 946157.0971 2330704.988 553872.7049 1223478.148 2076555.801 1212320.635 662372.7649 1358536.374 1638471.856 2893115.916 2212516.689 0 0 2107896.985 1319067.399 2436356.24 718228.1134 1275050.261 1190861.493 692557.3366 835798.2472 1814284.074 630005.7618 1052608.383 1003437.327 833091.2113 1248039.57 769541.5035 650316.8844 641205.7587 1060940.478 0 0 0 2512332.965 0 0 0 0 0 0 2159349.488 1321724.789 81855.54014 480489.8604 1795075.182 4701096.732 6304873.071 1979446.774 816514.9982 0 874264.9108 2216518.519 1452678.092 267502.2465 1204821.288 4623859.039 3954406.796 1530498.839 0 0 210264.77 1185722.452 811279.8212 0 589122.6804 1820835.686 1013379.527 262496.6698 0 0 2130440.128 3703312.41 97193.13121 0 0 1041380.264 1355516.597 2202176.104 0 0 0 0 0 0 1676387.59 0 0 0 1486005.92 1240855.715 708317.9911 992453.7225 1167139.577 869861.0603 1154302.978 8646896.773 1619039.786 922059.4095 1784956.047 1343354.141 0 1022123.284 1824413.265 1603353.255 1280744.662 0 0 1821515.498 1198212.104 1267296.7 1542471.496 1210399.395 2300299.521 1300977.56 1765211.391 2106799.881 1508735.131 921905.4083 823928.3215 1481979.484 1938091.617 776147.9714 670247.793 0 0 0 0 0 0 - - - - - 606.4046 30.4 4 606.412_28.3 1519699.03 0 0 0 0 0 0 2485157.071 1141364.098 1842629.44 3389570.905 2736987.109 3310245.865 2325351.049 3714321.919 2261509.402 1851572.558 1701782.612 2104503.74 3168217.379 3083596.832 2921566.737 0 4457630.278 0 0 3173092.911 3666858.188 1254034.958 14756401.26 3518437.767 3585376.227 0 2130431.493 0 8835532.454 3308184.168 1668228.151 2342846.729 2404650.71 2307796.303 2354932.812 1872125.299 2372571.105 0 0 0 0 0 0 0 0 0 0 3293096.333 780045.4862 0 4797591.211 0 1565430.628 3097663.515 1316712.397 5585820.448 2618941.506 3224532.068 4531023.693 4555306.98 2451344.951 5104061.791 3801395.485 3412027.4 3952629.094 0 0 3368537.731 3775425.391 6720596.097 2579484.873 3966877.267 0 1759291.379 4416912.356 6454095.84 3153975.023 3670443.779 0 1658971.234 2973167.569 2300430.503 2654064.404 2719065.142 5729743.353 0 0 0 0 0 0 0 0 0 0 1363501.584 2717178.277 2304010.454 1018913.805 4334406.394 6539016.934 9202059.482 2515317.675 2505391.299 2705002.759 3619440.529 5294278.731 7161114.49 2787874.073 3524002.494 5801624.666 0 2658265.114 0 0 0 1030413.684 2811253.264 0 2437226.558 2880758.354 5527974.243 2242189.324 1654059.522 3860398.533 5885563.103 4883264.77 2525910.443 0 910954.4463 2178487.837 3037918.877 3621167.879 0 0 0 0 0 0 0 0 0 0 2568681.359 2388087.098 1110102.067 1391432.516 2491127.386 1800127.366 4326680.29 13386534.15 5014410.744 1887845.295 4076202.639 3284928.566 0 1783225.155 4657174.24 3292545.114 3592348.969 0 0 3299494.136 2330182.165 2459573.327 3260445.332 1015915.162 3935444.42 3584410.3 4319473.035 4881417.446 2497466.946 2369691.61 2439533.802 2715538.369 2859379.568 2292823.97 1644785.367 0 0 0 0 0 0 - - - - - 606.412 28.3 4 606.4236_26.1 0 0 0 0 0 0 0 984611.9485 1768415.764 1648981.228 0 1901328.384 5190024.962 1916112.605 0 2447515.066 1428466.268 1038965.046 2326123.837 0 0 2400816.096 0 2898953.702 0 0 1951987.221 3487532.045 334415.2775 6313430.293 3462074.759 0 952115.7363 1750153.896 5085716.704 0 0 971398.2148 0 1114150.292 1861230.807 688108.6431 667745.0751 2463378.223 0 0 0 0 0 0 0 0 0 0 3214949.102 1718670.296 0 0 6383685.81 2358712.392 2741851.511 887542.403 0 2563726.131 0 3015523.318 0 142557.7734 0 0 4164350.544 1641097.008 0 0 1112734.303 1565660.528 0 1297703.17 2110048.781 2013993.241 1490097.555 2413132.034 4381314.578 1548902.674 2228056.012 1695443.471 1470400.02 0 1510704.332 1077604.487 0 4600990.916 0 0 0 0 0 0 0 0 0 0 2976346.373 2241355.354 1722114.631 490341.2865 2330161.698 3759712.372 2524970.315 2610729.374 3491155.441 0 1504327.23 2300493.891 0 1589856.687 2240944.777 2261879.371 4365339.451 2332021.37 0 0 1301482.897 1480015.922 3867311.87 1959222.656 1010871.704 3510091.25 5240682.737 2710847.032 557892.3038 0 3851479.701 2398644.323 3507571.757 0 0 0 1993656.376 2180263.759 0 0 0 0 0 0 0 0 0 0 1578186.654 878437.486 1437960.838 1296026.179 1835810.266 1314126.314 7635716.983 9629189.581 0 1526758.802 1584290.403 0 0 1555279.154 2436432.576 1661468.596 1782834.192 0 0 1550581.086 1938727.995 2363910.479 0 2876748.202 1624176.611 1876653.854 0 2959947.86 1647244.627 2006127.098 1797901.465 3299809.179 1822000.209 0 0 0 0 0 0 0 0 - - - - - 606.4236 26.1 4 606.5704_55.7 62735191.47 74055129.35 59118758.32 54844113.94 149077376.8 113893336.5 86110575.87 98235235.21 119643747.8 116553846 113663937 107284333.2 99413519.2 112148953.4 92815461.37 121546189.9 96102291.33 83029508.18 113347707.1 93699432.83 92422379.26 130946011.5 63917876.81 97878338.39 105401680.1 126030331.4 86386310.57 91118833.53 110833003 105326028.9 101313076.4 98435047.26 115900708.8 108350369.4 102190443 99038259.15 95621274.82 103253401.7 83983736.09 98590876.24 110367223.7 117357986.1 127266825.6 117762518.6 103544923.1 133590739.8 55201952.16 45880905.25 38027102.71 55475842.59 33943156.33 34131285.3 89266677.87 89565244.25 112411054.1 98207846.78 115392509.8 102280512.5 106610311.9 105296440.9 103502221.5 107477503.5 131465270.5 99969415.37 101284793.9 88507401.35 91117624.34 97100088.1 100259507.4 100522170.1 101919912.6 111768690.7 80739252.32 69967053.35 104828934.3 126249179.2 112742691.9 97362908.55 107398804.2 109675498.1 112629314.1 113652176 106767051.5 119259906.1 113063483.7 119911391.4 108719950.1 109135255.4 105364303.8 121016117.1 102037930.7 105751748.3 100093061.5 112932645.4 39653090.38 29832550.51 45685958.5 38060987.51 52821686.2 53851258.87 62657063.91 69169143.09 125981861.3 96505689.31 100142148.6 102163477.2 99557219.78 120279584.4 120184700.9 95029757.29 126113703.2 92138326.69 134221045.1 125346049.2 95483833.17 101618659.8 102303522.8 110450601.6 106719399.2 109185404.4 61891361.74 77530303.6 104443278.6 102626343.6 104221089.1 106837985.9 100222311.9 107621058.4 134174706.6 123309032.7 119368558 101132491.9 118353814.4 99435858.1 123463941.7 101316459.9 103502645.3 101558992.9 115381349 120253375.2 97622259.73 92685693.95 46987295.66 45406321.39 51598679.09 43330853.03 56973199.05 64399927.9 81675017.33 84364517.34 124719026.2 93563002.81 92346117.07 95289881.08 115225666.2 115158625.6 105939363.8 102595706.8 100020599 107898529.2 120684929.9 153883268.5 129941313.1 106587267.5 108058272.9 113091048.3 110117093.7 73092390.07 81717392.16 120076298.8 110166249.9 97255393.65 72274616.56 98629827.6 113458894.4 134990160.7 117191545.2 87864336.37 143375561 96625159.7 97789051.74 97740897.56 103936221.5 101749270.4 114088005.2 112180727.1 92207600.79 39391515.72 58459289.74 52176797.97 87744369.81 - - - - - 606.5704 55.7 4 606.7527_25.3 0 0 0 0 0 0 0 0 0 0 422942.0844 0 0 467721.0213 0 0 0 0 0 0 0 0 0 514384.6643 0 0 0 0 0 2737291.049 0 426465.6096 0 0 286775.0662 4085182.679 0 334799.886 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1113148.017 0 0 0 0 0 0 0 0 0 0 635225.6023 0 0 0 0 0 629509.8936 0 0 0 472045.6878 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 975923.6585 0 0 499229.5725 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212921.5457 0 0 0 0 0 249716.524 0 2957264.084 0 0 664714.2475 0 0 384795.0658 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4152812.391 3318946.333 0 0 796960.0354 723591.5771 0 0 0 0 0 0 0 0 0 0 0 0 1391732.551 868526.3902 0 0 0 0 230640.7429 403251.8636 0 0 0 0 0 0 0 0 0 - - - - - 606.7527 25.3 4 606.7795_44.8 108012.004 0 1454240.853 1242146.403 0 0 4326335.446 1780410.487 5470279.941 7194357.152 3529859.547 2102835.683 7894724.694 3189669.939 2524971.534 3069379.817 4000843.796 1596106.743 0 5144161.119 1657968.849 4239372.983 0 7501849.096 0 0 2714825.514 4287689.355 2823634.242 5689186.114 3466352.213 0 0 0 0 10493210.11 0 0 1752224.414 4778092.211 8017368.083 3082641.107 8000069.775 5957790.53 0 0 1186739.51 1563515.85 0 0 892687.8292 0 2085557.345 0 0 0 0 5217559.298 4492452.319 1608038.666 5584816.27 6412803.282 735585.566 0 5139951.797 4643258.898 6227685.947 4811119.502 2395226.978 5752352.365 6750191.928 3788108.761 0 2026317.015 0 0 4837101.506 1366899.857 0 6251773.578 5518030.454 3243584.668 3914624.78 2757096 3744818.016 2345780.577 2876964.488 8508439.865 4301887.69 0 0 3382106.606 0 0 1459840.155 311680.1086 1520667.464 0 2550741.147 0 0 0 4330623.858 900484.4389 0 0 2581437.288 7453969.96 4615976.091 7753110.944 0 1826515.577 4682874.542 5521266.145 3224652 5865156.718 0 6100334.236 3977547.224 2711336.267 0 0 3516208.645 9752269.625 3520928.754 0 4969270.504 4793307.24 0 0 2691232.71 1809631.269 4713107.53 1671034.724 4739086.573 1691320.18 0 2910440.185 2755811.124 1114273.56 0 0 345512.9178 655677.0253 3798152.956 0 0 0 780316.5741 823434.308 1745051.35 2025436.778 0 0 2787290.618 2082133.701 2317510.467 4621317.852 2291339.398 2851047.519 3790427.19 2890329.264 15386355.48 9100599.575 5628876.593 3050485.441 2724003.25 805637.7049 862053.5425 3211425.079 2819627.899 3662979.412 0 1720872.794 0 0 2858132.299 4209833.028 0 1999787.11 0 0 1686740.507 1942829.486 2298392.581 862376.0773 1432497.836 0 0 0 1398582.875 - - - - - 606.7795 44.8 4 606.7854_67 1403994.285 3329315.722 1160584.552 1654324.345 4268783.675 4084696.056 5505978.394 5865804.729 5742984.411 4345172.136 5375902.577 5924016.456 5181248.558 6014257.489 5921859.142 6839656.681 4952988.288 6376901.054 7058907.238 5224092.738 4796492.897 5301435.172 3045728.435 4444740.774 4470095.545 4426209.205 6024386.825 4072539.006 6156402.765 7260291.505 5795515.201 5579453.394 5473849.878 7792258.45 7154966.852 4002142.521 4789457.569 7074612.937 5504140.76 4342727.915 5186982.527 7027096.614 6021982.824 5493429.566 4420185.648 4142190.367 963780.0716 1769366.892 0 3092485.496 1337320.102 1388575.716 3102057.699 3706934.638 6114693.015 6563670.897 5514951.494 6289013.634 5268091.722 5630829.854 4737158.12 5661981.881 8548372.313 5615274.015 5040170.858 4698734.999 4618267.623 3466429.723 6770026.059 4794120.971 4641363.171 5946752.327 3991504.487 2441323.791 6696613.614 7494208.525 7727084.095 5267530.279 6564913.969 5960897.352 6034626.546 7084412.345 5350044.847 6381622.075 5479197.534 5682317.769 5674487.538 5486635.792 5557087.402 6098955.889 5701518.377 5686426.276 3864746.003 3700648.089 1195927.204 1381799.488 1783464.541 0 720027.0132 1267497.939 2772681.962 3003057.558 7464733.724 7260743.307 6110696.399 6088651.59 7857484.566 6452739.411 7212594.288 2935611.078 6318569.417 4725880.706 7410639.209 5957269.659 5126114.679 5537884.212 6013309.326 5868019.359 5541631.463 6695994.165 2872583.83 3278480.495 5514091.591 6651589.462 7085032.235 6204593.717 6053755.866 5273130.817 5832410.205 4737242.403 5559341.405 5545963.397 5144767.302 5420645.44 5223996.568 5797552.263 5017839.084 5299324.526 5865860.361 5581430.965 2691312.038 3560962.905 877085.828 413897.2342 0 0 1276700.713 1472334.541 3316452.437 3461686.612 6458753.886 5737284.13 4597752.841 5275808.722 5135301.491 5895630.496 6516925.21 6421592.881 5984184.097 5417658.43 6404108.177 6023945.901 3492403.283 5117012.192 4773528.252 5186881.988 5851087.427 3270732.084 3216980.47 6570851.369 5841364.6 7466604.45 4460805.065 5604262.709 6961029.903 7266745.94 5833539.496 6292654.549 5913440.689 6070184.988 5945989.63 6478250.301 8087650.706 5328342.979 5068486.218 4472251.072 4166427.281 1115509.988 1386166.229 4021245.647 1245873.171 - - - - - 606.7854 67 4 606.8877_71 0 0 0 0 942178.4353 453907.7052 0 0 0 0 0 16605.00005 0 0 0 73520.32592 0 0 0 0 0 317473.0578 108678.5836 0 446853.7015 528733.353 0 0 137243.5095 0 0 0 0 773013.1891 0 0 0 161707.6381 0 42465.59135 0 0 167333.2865 0 476163.88 359247.5446 0 0 0 0 0 0 175915.5042 460047.9418 0 0 0 579435.1803 0 0 0 0 0 0 0 0 437221.1571 304893.7374 0 655051.0575 0 539173.5445 101326.7414 83212.78394 431609.9179 1282887.739 0 0 818390.5503 325758.2532 0 217002.3805 0 0 476000.1573 359212.4372 0 0 0 103887.4298 503750.9331 164533.5306 158645.1584 118028.834 0 0 0 0 0 615704.4346 235314.8495 54615.13988 0 0 864810.3476 103383.3125 0 0 0 1016258.339 299205.9916 0 102291.8305 0 0 0 1641821.8 0 0 0 290325.1825 94655.95925 167894.7623 1547044.959 128023.789 0 0 0 0 0 172959.8872 0 0 0 0 0 0 0 109037.4054 0 297946.1044 194710.6381 0 0 0 0 0 0 73246.15284 314254.6387 156441.9775 0 0 1002231.081 223154.905 213146.5229 0 0 0 0 253632.3781 0 0 0 376174.5833 281865.0099 0 319179.0691 1870427.143 263127.039 262656.6089 195556.1602 0 172141.9612 179569.9303 193585.2336 300294.6956 695478.8638 0 148393.24 236707.9116 148646.6898 219826.9986 180155.0163 312712.9501 353283.8134 268473.6235 0 0 0 0 - - - - - 606.8877 71 4 606.9258_24.6 0 0 0 0 0 0 0 423023.1371 170272.681 234284.9648 526565.0837 198622.4599 883217.5547 411409.9789 377908.4803 0 0 168439.9092 0 245962.3868 46532.33061 0 0 178920.7597 0 0 462612.2946 1056626.234 0 15430804 550681.198 225256.1913 0 0 0 9279138.757 455237.9278 410752.4369 238579.078 333798.5573 650487.1374 0 0 316183.3459 0 0 0 0 0 0 0 0 0 0 0 0 0 4130042.662 5349476.778 2369633.986 0 0 0 2674576.298 2891723.32 1359200.398 0 1127034.774 0 5219353.359 5323195.327 0 0 0 287112.4915 1393589.915 374209.1689 0 1035116.471 0 304940.6636 842924.8579 1902420.094 0 721681.823 0 3974351.524 0 3343889.632 0 0 769893.6703 0 0 0 0 0 0 0 0 0 0 864088.2424 801394.0473 960220.5806 0 3265425.937 2674327.297 3708291.082 666655.2977 0 3139137.933 4543069.958 0 967466.3524 0 765343.0928 1295276.988 1254169.819 9659226.944 0 0 3243105.518 1552098.816 0 0 0 0 0 262394.4399 0 0 0 2169492.853 0 0 67634.84727 0 784835.6211 0 0 0 0 0 0 0 0 0 0 0 432996.7497 336462.6582 259779.4771 257686.6562 360523.0942 0 8957585.656 15523802.18 2227032.738 545570.2133 296947.5446 504483.7042 0 472629.7896 719242.6566 208385.1419 508343.2399 0 0 226715.5248 267368.7948 289742.2055 228803.7526 380006.1017 453243.1212 369372.2842 544535.1706 747362.6554 704000.6371 200461.9098 0 1037780.195 372828.3208 158820.6758 0 0 0 0 0 0 0 - - - - - 606.9258 24.6 4 606.9299_85.3 0 0 0 0 0 0 17101.20951 0 0 212669.1418 181985.1731 628691.1294 0 364830.0013 0 23212.41317 103440.9727 0 0 0 201055.1027 0 291115.3273 0 1997040.181 0 273274.9291 0 544106.2188 0 0 0 566330.248 40789.90936 0 0 139479.5475 286344.465 111171.1118 148363.8963 712295.4083 0 731979.983 323696.8255 0 907506.045 0 0 0 0 0 0 0 0 103962.874 237704.571 152457.8637 0 0 542160.9728 158506.1062 98562.54346 0 332980.0837 811546.079 30627.80005 100574.9007 126409.9927 218200.7176 443810.8039 37522.63698 0 0 0 222908.9845 313708.6913 275218.5694 180598.416 82919.03273 71297.04474 98662.54958 107845.5585 162785.0916 453160.3123 136634.0228 244112.942 163433.0036 83411.88204 751072.6966 2339071.228 162591.4627 52952.30484 0 0 0 0 0 0 0 0 0 0 211116.7667 0 291942.4778 0 262378.7714 442784.0544 105000.0509 0 398297.855 94740.45223 90048.19878 1094155.395 0 89617.28237 938155.1337 107389.9796 211164.1201 0 0 0 265645.2124 169664.5028 293960.6819 389885.0409 0 0 458052.7011 195841.4905 215224.205 206323.6504 540106.7608 180607.4118 691636.8566 0 179693.0167 0 425639.264 0 0 0 0 0 0 0 0 0 0 0 148375.439 171920.6777 133804.0959 132062.6698 174412.4355 0 0 0 194923.8672 174779.6587 149203.2443 1107009.455 0 0 2386289.162 141781.9273 0 0 0 150722.3664 179259.5514 170270.5693 142114.8953 202411.3873 179428.8752 265207.6241 0 138919.3966 213363.9221 167465.7222 621935.26 178156.3731 155318.2476 174069.8832 178881.2351 275662.748 0 0 0 0 0 - - - - - 606.9299 85.3 4 607.0919_25.5 0 0 0 0 0 0 1296501.172 1907003.148 2105797.467 1827698.583 2247254.111 2315032.951 3697629.758 2654494.553 2457837.108 2092561.293 2105883.702 2393416.428 3040995.639 2079782.788 2510769.807 1910727.243 0 3163750.569 0 0 2505865.919 3630098.125 1198410.158 15464105.96 1843838.997 2500674.581 3139862.391 1920566.015 1934535.06 12347181.65 2654536.045 1829179.323 2144895.597 2436684.575 1762366.563 1774969.848 1899195.02 2117110.979 0 0 0 0 0 0 0 0 0 0 3315339.253 711976.3408 0 2753224.267 3762465.424 3605656.411 2760122.724 3557570.264 6187175.634 1483258.833 3830584.873 5427779.697 4774545.476 1447076.357 6055992.131 1181711.357 3914811.874 2481277.063 0 0 4020731.634 2491180.905 4783054.378 2445893.585 4402635.599 0 3930194.337 2239763.75 8682611.567 2723104.295 4457735.347 3731115.447 3798715.586 0 3013041.793 3364195.613 2337547.656 4203685.856 0 0 0 0 0 0 0 0 0 0 2182003.334 4316381.459 2463862.287 0 1960143.377 5426299.409 8295348.212 8098456.714 1036095.873 2869699.148 4655019.226 3886983.023 3661854.065 691139.7893 4281061.369 5273261.146 2626753.927 2675222.024 0 0 1600595.178 2154309.894 2869578.933 1876560.838 1704657.937 2543168.337 4737188.473 1555217.894 2816626.869 1071181.635 5107719.889 7479264.971 3281892.771 442741.2514 868024.9094 1941106.959 3621567.927 4787288.323 0 0 0 0 0 2210226.281 0 0 0 0 2273200.14 2403695.354 2112852.385 1435079.674 2463448.379 1075689.434 11914053.24 14824759.64 3296134.933 1692461.66 2149567.439 2161351.337 0 1605466.91 2531932.882 2223297.055 3317166.294 0 0 3057483.13 1688329.079 3576024.325 2407549.431 2813297.578 2537105.095 3748202.437 1980165.221 4638187.13 2816733.035 3157713.358 2691775.772 3325746.286 2040974.189 1151093.039 923605.3585 0 0 0 0 0 0 C14423;C14424;C19070;C19234;C19235;C19408 18-Dinitropyrene;16-Dinitropyrene;Clofop;37-Dinitrofluoranthene;39-Dinitrofluoranthene;13-Dinitropyrene 2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na Multiple NA;NA;NA;NA;NA;NA 607.0919 25.5 4;4;4;4;4;4 607.2567_23.5 834882.3786 0 0 0 0 0 0 0 0 0 229136.0816 0 0 77245.08877 0 0 0 0 0 0 0 185534.6364 0 180924.2627 0 0 0 187915.0494 0 0 0 0 0 90098.85246 167365.6667 0 0 0 0 168217.4525 0 0 0 113695.9647 0 0 0 0 0 0 0 0 0 0 125830.2065 0 0 0 731033.2831 0 0 415582.5731 174437.9408 0 117510.6129 174121.8157 139578.5529 1872359.497 0 129803.3371 361148.6051 405311.862 0 0 118680.9734 117958.1986 0 0 225248.8663 183968.9603 227941.7415 1196180.117 162606.4908 0 0 142515.8828 124660.6208 0 182896.6141 110672.4687 0 289584.7326 0 0 0 0 0 0 0 0 0 0 0 1360978.985 0 0 330116.4424 322507.7531 0 0 0 0 490756.4078 0 0 418101.2283 253912.0609 471009.5882 207926.749 501351.4068 0 0 0 137643.5493 512863.5168 457110.8854 344636.4893 97726.13351 179819.8404 0 0 0 278635.4789 0 0 180011.855 82395.65039 0 373702.8866 0 0 0 0 0 0 0 0 0 0 0 112729.1745 117297.622 69643.35506 216086.8145 272808.9387 0 0 0 395998.1461 0 150087.5069 0 0 1281132.382 193956.0504 204535.8072 171573.6227 0 0 54358.55021 262564.34 242722.594 82228.89766 130311.4058 190193.1921 200737.1023 82496.49312 508436.1823 141703.8326 77656.6147 0 222820.071 300675.8932 220388.9943 0 0 0 0 0 0 1242928.189 C11740;C17431 SB 206553;Kanokoside D 2M+Na;M+H-H2O Multiple NA;NA 607.2567 23.5 4;4 607.2645_79.4 0 0 0 0 0 0 0 0 0 938120.8351 0 4450898.975 7407683.133 0 0 1106969.542 695755.5392 0 0 974664.5232 604878.0951 0 1114946.137 0 0 0 1886267.35 0 743288.1804 0 1198061.592 0 386835.3053 1045905.146 1526779.016 2708896.235 2104102.229 2766395.017 328527.4806 0 1224344.516 2088377.037 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1634084.791 660670.5364 0 1088163.617 0 552450.2652 482272.8146 0 556322.9194 1074298.304 705984.2465 0 0 0 0 506198.1823 0 0 0 0 0 626596.6491 0 905211.7521 2365121.738 0 9012584.457 741822.9723 0 0 488649.0057 0 0 0 0 0 0 0 0 0 0 0 0 100202.846 0 6915353.841 0 638941.7721 0 0 161327.6877 2217563.175 0 67421.86412 440552.947 755185.537 125342.9539 0 155254.4524 196812.0937 279377.9254 0 0 424019.139 1477523.267 2638283.785 408046.3598 185640.1459 259894.0855 4223709.976 5784466.12 325933.8829 204419.7228 2377992.584 61405.52559 5781939.506 0 0 223637.9341 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216311.7047 0 4103666.008 1371144.443 1378665.912 0 2000903.37 0 322783.7592 231216.5321 726794.3637 0 0 0 0 866641.2313 5553768.054 0 48136.17363 5396783.38 679650.3347 0 571154.5496 1961726.851 0 6117617.521 1527114.181 321389.7568 47522.69372 1536816.912 0 0 0 0 0 0 C17431;C17861 Kanokoside D;Atractyloside D M+H-H2O;M+2Na-H Multiple NA;NA 607.2645 79.4 4;4 607.3072_80.4 0 0 0 0 0 0 92131.84063 192898.9939 677665.5642 117356.2532 0 0 961966.9794 0 223046.3501 1542608.965 1155002.92 85956.17518 85140.33391 544759.2058 616068.1299 92288.224 1745410.178 81748.83613 0 0 1281490.35 311688.6506 520779.2408 841151.7858 0 131444.4678 989959.1293 199996.8839 70906.25601 0 0 1642059.803 162786.626 119019.3779 1376337.63 0 0 0 0 0 0 0 0 0 0 0 0 0 377898.7733 289396.673 904041.7359 360667.1476 344445.1693 2125060.083 488236.3056 238159.6473 1289188.159 166841.9423 289459.6469 347672.8407 301159.8913 349349.3923 734083.3878 989505.0865 394496.0141 247101.9438 328670.2026 0 356640.9462 269536.6605 331783.7984 358585.395 287731.9936 218963.4418 404071.6631 385205.8126 259439.9282 2018080.815 310990.533 0 278583.7414 362209.4924 286994.889 350352.8456 398030.8125 194799.5233 0 0 0 0 0 0 0 0 152259.7557 166105.7234 302535.0528 296689.9424 0 325376.3839 282099.5715 318544.4096 308723.7071 0 2027863.172 280706.9854 230401.2428 251244.1832 358530.9809 551217.8042 279553.3863 258621.1731 244352.4622 348710.6258 161560.9738 0 288765.5053 257992.7899 1964936.618 312325.0135 823429.322 207880.1823 0 2090174.195 199742.1157 299904.8052 754757.6987 315693.5853 0 339754.8621 316439.7252 378457.2252 308024.1141 537066.1553 0 0 0 0 0 0 0 0 171498.1722 102501.9205 186474.2813 180610.1177 243609.6156 166591.9484 571974.1307 91701.53094 0 0 1202666.902 2031257.387 0 0 0 260667.4873 116400.0811 0 152378.2812 152164.7819 0 489590.5293 0 0 158847.1334 734885.8454 0 848863.6541 152955.484 87414.70656 0 217136.4862 0 1223970.563 163653.6726 138149.1289 1673086.987 0 0 0 0 0 0 C01416;C01851;C08523;C09100;C11633;C11634;C12172;C15719;C16726;C16846 Cocaine;l-Cocain;beta-Cocain;Scopolamine;(-)-Hyoscine;Carinatine;Caracurine V;16-Epivellosimine;Vellosimine;11alpha-Hydroxygalanthamine;Coelichelin;Cinchoninone;Cinchonan-9-one;Cinchonidinone;(8alpha)-Cinchonan-9-one 2M+H;2M+H;2M+H;M+Na;2M+Na;2M+Na;2M+H;M+ACN+H;2M+Na;2M+Na Multiple InChIKey=ZPUCINDJVBIVPJ-LJISPDSOSA-N;InChIKey=STECJAGHUSJQJN-FWXGHANASA-N;NA;NA;NA;NA;NA;NA;NA;NA 607.3072 80.4 4;4;4;4;4;4;4;4;4;4 607.3834_39.2 2149689.721 8045877.39 2141292.464 2904096.519 2295323.953 1462412.344 0 0 0 0 0 0 0 0 0 0 0 1722669.257 2465104.39 1255704.85 0 0 0 0 0 0 0 0 439461.4599 0 0 0 687880.5688 0 1478029.593 0 0 0 1347839.378 0 0 0 0 0 0 2274213.007 2151983.11 2306493.379 2280811.557 3470443.873 3444018.774 2558380.469 708202.4764 2487170.95 317164.3276 529306.2102 2718932.909 0 488797.4419 0 2511039.056 929931.1715 0 1665152.482 1005091.386 0 2613646.627 0 0 700728.8994 495163.4231 0 1887539.851 2750253.258 1539509.523 2529160.33 0 0 724547.1506 1610268.099 0 0 0 0 2394901.389 4626528.248 0 2070151.234 1260909.195 1308676.399 909020.2471 366942.3616 2974805.739 3033094.654 1101652.992 3499084.164 1453062.7 1469488.575 1695897.159 5065673.694 1726341.9 2190823.957 1969613.638 997740.1948 2007069.893 2862000.209 2240659.818 0 0 0 1668983.378 2286286.521 2366802.493 0 0 0 828530.9983 0 0 951901.0339 2648127.172 2859758.157 396657.5558 0 0 554640.5265 429050.2406 2486989.416 0 789491.4491 500158.0952 1700148.392 2722596.298 0 0 0 1792978.983 3172722.477 487909.7128 1214457.246 1618895.623 3790117.685 0 4178030.48 658143.4265 1144445.011 0 0 1213910.73 1125051.83 2445202.431 3166626.243 4955583.964 941647.8334 878085.7944 2789237.127 0 0 0 2297527.734 1504197.692 1530507.883 0 3560557.697 4736772.668 76174.90006 0 3669701.875 1167309.453 0 504036.5023 0 2169545.341 2764861.397 2057574.781 0 0 1007556.071 0 0 0 0 0 956509.4397 3417263.427 0 1330764.952 0 654300.5705 815144.1767 1502918.315 - - - - - 607.3834 39.2 4 607.4036_26.8 0 0 0 0 0 0 0 487513.391 3439691.238 0 1166240.172 1053063.208 775744.7919 766593.9142 0 539251.5516 996705.8746 488484.8655 941446.7385 744843.2148 428189.8025 848574.1239 0 697889.6326 0 0 0 824745.3687 0 0 1082121.117 693207.3849 0 2171889.639 1917556.56 0 1101226.655 4877118.223 603549.5162 1064601.61 629558.8485 2031746.922 96636.70087 613615.8437 0 0 0 0 0 0 0 0 0 0 954484.264 974465.3426 0 1610159.163 5867997.709 1024366.256 1218099.866 0 3641244.246 603697.268 843472.6333 758062.7832 753028.1862 1004439.036 775882.8163 903337.6757 1065256.701 1102403.664 0 0 708218.0351 910916.2124 871560.2274 1857826.415 1508595.331 595411.8764 1169593.518 1873883.06 1355483.679 984141.0322 1127002.423 941747.4969 0 806894.707 1269498.68 1175792.482 2250888.734 2587022.762 0 0 0 0 0 0 0 0 0 0 1185205.102 528593.0004 573302.568 506893.7091 1077783.617 1085280.755 1263336.49 4185408.516 4406586.255 1848715.64 1088909.473 1052036.682 1047880.62 914544.7774 812703.9209 954528.7141 669907.2286 2730215.514 0 0 1962037.665 791555.2064 529989.5405 2648280.978 843320.1229 2371400.942 711300.7969 1232773.023 915976.3509 1416361.078 1177813.433 939395.4111 832143.5608 0 1205134.287 1375240.77 1087940.339 1154143.792 0 0 0 0 0 0 0 0 0 0 719123.0405 1673255.746 773002.297 384310.1617 1135983.571 0 0 0 1430553.746 2566593.256 978083.1436 757757.5599 0 1838606.698 2754554.739 979303.0629 815469.4386 0 0 1124816.12 1041070.79 0 490610.5565 1562527.231 638226.9111 1640473.436 643245.4241 2387000.044 1379768.355 764835.4735 1699987.46 1214313.616 625778.9708 1062904.112 772235.2962 0 0 0 0 0 0 - - - - - 607.4036 26.8 4 607.4211_26.5 0 0 0 0 0 0 0 3782315.51 3730946.956 4388210.235 5037754.6 4837103.714 7447514.093 5308858.072 4799064.976 3587553.708 2969250.549 2593719.755 6354825.715 4277075.118 3882005.54 4422205.028 0 7017074.38 0 0 4484950.577 8343703.743 3129053.683 22072854.1 6565254.703 4168567.165 1655121.205 3831374.672 4450149.739 14250453.55 4143788.566 3388613.621 3114439.052 4436796.169 4838160.492 2864252.082 3453571.7 4158640.207 0 0 0 0 0 0 0 0 0 0 7125033.403 2307147.92 0 3081209.351 6511729.755 4214956.54 4987781.256 4197395.044 7827213.262 2880217.189 2005381.433 9414958.021 5642594.71 2953372.114 6906912.491 2341681.243 15342410.11 7754117.096 0 0 2785498.898 6157725.698 8255802.52 4412921.895 4776155.346 0 7706364.953 5581304.371 8696582.653 5873961.403 6376645.739 6683697.474 5344134.311 3583969.729 4439612.203 4043641.052 2276136.714 5956330.514 0 0 0 0 0 0 0 0 0 0 4222170.396 5672254.13 1352394.1 1347696.61 6965592.468 11350007.74 14394627.55 2747377.636 2976288.304 820383.3983 5170866.514 7054117.062 8522500.791 3858541.341 4307681.789 10225908.63 6637335.988 5328519.542 0 0 5921403.798 5973886.772 5439145.392 4389234.532 3261429.817 4376220.708 8244410.38 2346217.601 2195246.115 4315667.772 11237068.88 9034019.169 1619536.771 0 2529184.742 6657249.364 6082900.91 4856374.657 0 0 0 0 0 0 0 0 0 0 4375426.677 2475344.927 2555050.596 1989979.042 4619775.357 2228166.97 14767792.31 18773253.43 6859453.893 3366959.233 5540029.621 3903714.938 4238497.944 9372819.092 11526828 5884871.198 6182262.075 0 0 4795225.257 3590996.16 6035393.336 4202010.114 3980869.521 5318869.591 4430264.595 4244973.574 9751317.036 4397663.529 5585359.518 4139466.699 6601031.96 3855211.49 2838012.04 1708681.393 0 0 0 0 0 0 C08553;C15885 PM-Toxin A;(4R12R20R28R)-4122028-Tetrahydroxy-2101826-tritriacontanetetrone;22-Diketospirilloxanthin;22-Dioxospirilloxanthin M+Na;M+H-H2O Multiple NA;NA 607.4211 26.5 4;4 607.5664_45.9 9189128.935 2446374.611 2763948.308 1612137.248 4212137.435 4612415.361 8246495.53 3287805.166 4747726.591 4081984.739 5213766.551 3755593.408 3204169.098 3963559.648 5328417.379 4814350.335 3860905.916 1174560.692 5182113.131 3735977.659 3770667.001 7441447.715 4193496.916 2346992.75 4730867.424 4095289.411 4128221.089 1817103.218 4097537.972 2936391.407 3283130.025 5463519.163 3719889.903 7390576.331 3676240.09 2274593.157 2124002.405 3406232.133 3375226.754 2871870.573 5109438.184 3342190 4307614.628 4201763.14 2668129.386 3818558.754 1039690.403 1204586.855 588637.2555 4780650.252 5766920.63 0 2902572.467 5360534.361 2940253.043 2721458.798 7687714.082 7615432.585 7168875.413 5811162.397 5433649.912 5042091.055 2647257.841 6125020.302 6888287.824 4708498.455 4078928.981 3276905.418 2731503.89 7812247.007 3011920.597 2857327.658 4002983.707 2169086.153 5918164.101 3645199.29 2885385.849 2435487.255 3507515.582 5233317.033 4776479.51 2488717.584 3068146.324 3567462.836 3759071.286 2850242.462 3451069.271 2727529.118 2332900.545 5986457.098 4744061.709 2222256.839 4312103.316 2600349.185 0 0 0 0 956067.9906 709726.7709 3082388.625 4399258.236 5063747.435 3428436.319 4567663.496 5841274.041 3435126.854 4431675.743 3212034.732 2407838.9 3955951.123 6574350.252 7958943.506 5498384.52 2534232.079 5401964.092 4687499.763 5683328.564 2979421.402 6758485.203 1669781.184 2686939.846 4899570.245 3754435.177 5473146.73 4355015.748 1474378.737 3766767.969 5433873.328 4510325.581 5033477.542 3884500.78 3279352.219 2224294.554 5321154.681 5186227.626 2846975.9 2684210.367 4560589.574 4590049.915 3316923.261 6936551.273 0 1066538.06 496012.8053 2847935.918 13332351.94 5656763.869 2299925.452 2103985.96 4758402.164 5521404.362 2178541.034 3574940.554 3342662.518 5085310.46 2513173.314 2793094.36 5167491.947 4461504.765 4881176.023 3498816.411 5133699.563 2418031.064 2947938.455 4755724.645 1676323.174 3023965.027 3718949.075 5867489.016 4178613.486 2805537.617 5215842.09 3102977.002 3153410.962 2791869.032 2758976.509 2195825.96 1706865.713 3000581.73 4112864.297 1983433.138 4213156.444 4332359.474 5275634.954 3424723.334 7622388.865 751409.3491 679842.7799 622056.1584 4466177.839 - - - - - 607.5664 45.9 4 607.6289_23.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261308.0035 0 0 0 0 428890.0706 0 0 0 0 0 0 0 821895.0806 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 799889.3749 0 0 0 0 0 0 0 0 0 0 194485.7343 526358.2395 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 654406.3382 0 0 112111.0944 0 585562.6598 0 0 348149.2273 0 0 0 0 0 0 257327.9072 0 0 0 0 0 0 0 0 0 0 0 1203293.695 195343.9975 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 460902.6816 0 0 535428.0345 0 2313297.742 0 0 0 0 0 0 0 283052.8456 0 0 0 0 0 0 0 0 353785.9194 0 0 0 0 405249.9592 0 640689.2398 0 0 0 0 0 0 0 0 0 - - - - - 607.6289 23.8 4 607.7566_25.4 0 0 0 0 0 0 947788.925 1372539.142 907687.0284 990116.7489 1408089.038 1822100.33 2118538.656 1352505.678 1265360.892 1302154.406 937372.7985 1402202.552 2486908.151 778390.8047 1391641.321 554284.4708 0 2307097.234 0 0 1010144.861 2555747.167 592286.5145 9955751.811 1518987.91 1181244.986 1648641.662 1003865.522 1049059.517 9486066.527 1624314.531 798147.3811 563196.5056 1034745.788 1616467.23 1098480.455 869893.2454 1357505.599 0 0 1257735.055 0 0 0 0 0 0 0 1720307.774 685310.9065 0 698658.7823 2859145.106 1221744.169 1456746.189 2174329.399 5280700.271 0 1884832.378 2285704.451 3402767.978 0 1124341.255 2455840.598 5586743.303 2257444.274 0 0 2334404.831 1357745.106 2988961.571 4080192.688 1572457.694 0 3196298.24 2234652.407 2580363.575 0 1835251.784 1543894.539 1953345.467 1600901.668 735305.4017 2022516.203 2089038.042 1593044.359 0 0 0 0 0 0 0 0 0 0 2333943.132 3882820.62 0 752936.5801 2054767.313 4005905.031 5517582.224 531135.3665 1250206.628 768819.8272 3322341.047 1918395.187 1747712.99 2272105.396 1573410.121 5023090.948 1582406.773 1348845.777 0 0 1701196.21 1500923.497 2395711.595 0 0 0 2471047.382 3804890.978 0 2711222.346 3031630.307 4929479.175 1652829.15 888438.5942 2087389.115 1481900.025 2037589.093 2850623.524 0 0 0 0 0 0 0 0 0 0 1696183.54 576169.5944 634225.1157 537144.5167 1443726.041 639901.5199 9284183.088 9502155.508 2269071.831 536890.0775 1552850.987 1560929.833 0 631148.0087 1970043.927 1857255.592 1937251.806 0 0 1587571.757 1059598.409 3052900.378 1162760.373 1181148.29 1552247.564 1922271.498 2245076.074 3304398.508 1892094.476 2598367.016 1970884.38 1589455.411 890235.1215 1110296.085 483836.027 0 0 0 0 275631.795 0 - - - - - 607.7566 25.4 4 607.8301_34.6 0 0 1938157.581 2119103.79 0 0 0 0 0 0 0 0 301910.9011 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 69767.5247 0 0 0 1156791.908 1107588.592 0 0 0 1630454.2 0 0 0 0 0 0 411747.2669 0 0 0 0 0 0 0 0 0 1392232.433 0 0 0 0 0 171742.9215 0 484309.2648 1109753.212 0 0 0 0 0 0 0 526675.4291 0 0 0 90159.67352 285828.3071 313809.5506 0 0 0 0 0 0 0 0 0 0 0 562699.1032 0 0 311529.8322 198086.6164 1236712.66 0 225497.2189 1050060.791 322518.0294 0 427111.694 181122.2942 510564.7932 0 0 153072.9474 0 0 518106.2509 0 227007.41 0 0 0 384682.2881 825390.5733 0 0 357030.2767 0 251881.2396 0 2027754.422 178885.5017 0 1943433.042 0 0 0 0 0 0 0 0 0 0 141253.2843 656551.2351 204213.672 86527.39167 800341.8531 112343.335 0 0 0 0 0 0 1232842.352 1285860.206 2881087.908 207069.7061 0 0 0 0 0 1303935.274 0 0 346459.0547 0 333131.3297 0 181159.9881 0 119275.9624 413819.4095 0 0 0 0 0 0 0 0 0 - - - - - 607.8301 34.6 4 607.891_65.5 3202717.856 1225079.608 1355859.782 2098484.368 1147396.664 863634.4887 651927.6917 1482641.043 2475695.713 968003.2319 1949700.963 1940761.06 0 0 1842248.13 1189806.498 1767747.021 1597372.369 0 1439446.364 2256664.039 0 1535158.09 2646568.264 1613270.275 1516767.807 1304184.315 1904246.872 1956070.398 2549815.143 0 1751929.958 2595716.688 2456440.79 0 2223115.231 0 1424563.254 1318364.602 1526527.67 1012765.768 1065908.726 1386453.3 4144580.807 1306798.153 1586924.357 5175852.217 1419481.935 1096529.759 3253273.536 1507110.984 3131787.797 1803185.008 1848635.848 0 1265858.777 2311796.478 1290518.334 2024693.015 2170268.555 1310637.256 1427438.197 1212560.679 1975021.079 1826711.605 0 1628364.958 1874747.043 1401409.086 1066608.866 1899332.621 2712307.003 1313315.836 1642421.25 1260793.049 1983998.882 2064328.338 1716136.082 1879585.144 1505472.417 1739487.475 1612580.082 2049045.793 1864900.464 1763818.698 2356887.599 2237702.269 1211478.073 1249526.218 1708849.269 1182654.327 1741308.144 1712429.905 1794144.09 2618696.565 1086713.13 2732076.035 1650137.059 930812.1987 916951.4156 1388038.016 1962223.197 1679184.734 1157705.587 926607.6546 1162000.144 2086821.803 2278821.422 1415348.208 2156951.23 1927135.585 2326560.172 2572427.306 2829583.542 1918559.105 1736415.884 2240929.202 2506566.774 2045360.655 1245531.013 1676892.172 1922610.074 1331616.587 1401123.031 1729334.879 3364247.587 706828.434 1636897.285 2037274.112 2314400.551 0 1816486.591 1829893.362 3827235.801 1797440.993 1431409.172 1599838.078 1519559.71 1786998.326 1389860.775 2032445.795 2161059.84 2505361.471 1145846.798 1063437.733 3402620.955 2129837.204 958979.1566 1531121.273 1857493.578 877781.4484 1284974.028 1639766.855 1728800.559 1597528.405 1217150.228 3413756.56 3515266.755 2244453.315 2072523.447 0 0 1731404.71 1514899.683 2664877.989 1481122.24 1865168.815 1884969.41 1826110.232 2130133.339 1204929.959 2241738.067 2165655.957 2244513.645 1737614.353 1282019.297 1395969.563 1911054.695 2357001.261 861055.1413 1693664.941 1596711.366 2508267.51 2303372.456 1910632.012 1914756.201 2173847.683 1138389.658 1289665.104 2579312.01 638705.03 - - - - - 607.891 65.5 4 607.9328_26.1 0 0 0 0 0 0 2582697.8 3889063.335 4424931.907 3706752.853 3944216.197 5049983.199 8407515.966 5189544.284 6263154.683 4392088.186 4423297.561 4171939.082 6543611.382 4726623.661 3628627.288 3842131.667 0 5805438.932 0 0 4266643.65 8076865.974 2534984.123 0 7827529.816 4407784.904 0 4311945.346 4902457.666 0 6887082.426 3179315.109 2682257.287 7433187.11 4333019.557 5227962.346 3424090.443 2908222.67 0 0 0 0 0 0 0 0 0 0 7251005.954 3253493.849 0 3577654.595 5059167.71 4099363.173 4117622.737 3525527.679 5507505.769 2455788.474 3616991.816 5743675.695 4017032.352 3628068.107 4861588.624 3544624.783 9682980.812 6704135.828 0 0 6436988.082 5036624.451 5087605.376 4031517.591 4070415.764 5281968.621 5277818.128 4135119.175 6350885.169 9015203.536 5057117.951 5600792.328 4151431.301 3099493.636 3509280.295 3160053.996 3444591.767 3750372.769 0 0 0 0 0 0 0 0 0 0 4449979.304 5592055.185 3480138.709 2123098.744 5897961.107 8485623.438 10019889.59 6497593.426 5515864.629 2794718.313 5970040.219 4568369.447 5371273.448 4441836.93 2840910.401 5288889.739 4873846.072 4470529.575 0 0 4582000.457 4930034.599 5567407.011 4172002.222 3624369.397 4381067.037 6060633.276 4419539.826 3518382.759 4201139.901 8299056.286 7675530.813 3016566.523 3057561.296 3167118.823 3833392.124 5188781.874 4905309.568 0 0 0 0 0 0 0 0 0 0 5327635.548 4187518.639 2895428.118 3233013.356 5307935.28 2651098.328 0 0 5981174.878 3317219.728 4060560.253 3727706.759 0 4035670.179 7948541.137 5414101.288 6695243.072 0 0 5758749.194 3898634.147 7262110.286 4317697.551 6090833.541 4534231.693 6604035.919 3810491.424 9826553.764 3478844.419 5396463.129 5028242.976 6888647.281 3928473.393 3395712.753 3099282.114 0 0 0 0 0 0 C11213 SDZ PSC 833;Valspodar;3-Keto-bmt(1)-val(2)-cyclosporin A M+2H Unique NA 607.9328 26.1 4 608.0295_23.8 0 0 0 0 0 0 0 123079.0058 187084.7621 133143.3938 0 119467.2655 0 151919.1127 0 0 166447.5645 186576.5968 159784.5265 0 0 208240.1191 0 392325.0901 0 0 1082819.398 723001.5093 0 0 0 250707.6647 0 285418.1948 232014.7181 0 0 0 0 0 79362.95734 0 0 33937.13663 0 0 0 0 0 0 0 0 0 0 210600.0555 330016.6787 0 158349.8371 142023.4535 257011.8603 0 176201.884 0 0 195519.2855 417090.1617 212006.7887 0 256924.1948 173285.7415 0 0 0 0 0 174158.7545 254477.289 0 160072.5923 138610.4512 173396.3225 149898.9569 260854.2191 179885.4325 220928.238 194238.3215 187442.2492 159581.417 168724.7389 189223.3593 194019.824 201565.9823 0 0 0 0 0 0 0 0 0 0 279155.8458 386136.8158 0 0 507668.9216 672157.9104 477470.5222 617552.8348 437876.8852 0 209032.9984 0 169542.0444 278059.2121 214945.1086 345496.1163 187815.5638 367089.8864 0 0 156791.1482 226585.7137 352113.3499 105181.0765 601475.1121 184126.5648 680842.4604 188460.4937 0 51091.43895 699461.9657 207784.6164 0 0 0 234767.9772 322940.2625 589432.3742 0 0 0 0 0 0 0 0 0 0 210380.5761 168787.1282 0 0 65020.11184 79372.56123 0 0 427029.9483 157723.2974 202275.6767 555660.766 0 0 0 450321.829 47417.30112 0 0 499076.1236 0 276496.8862 369176.0672 539689.1371 328171.105 890486.6147 295190.027 288169.0815 237338.3963 373295.4669 96222.98044 421882.4801 163873.329 0 0 0 0 0 0 0 0 - - - - - 608.0295 23.8 4 608.0904_25.7 0 0 0 0 0 0 1175616.119 555200.1014 432877.4985 892568.6563 902377.2241 1369368.822 1288197.26 866827.8829 934807.7961 772004.057 936070.9876 1053326.683 830342.9109 508663.3337 1788167.336 726586.8837 0 854853.146 0 0 811703.1868 1301721.869 460700.3653 5411292.202 1131745.603 738210.9197 0 669517.5206 1264355.002 4960130.479 1138967.624 1423920.801 524386.2501 880665.9108 907232.5282 914328.8209 1166329.746 505663.6073 0 0 0 0 0 0 0 0 0 0 1135977.534 730610.2783 2607353.181 1735564.602 798278.4932 624641.1544 1043306.04 809342.6542 2000287.731 780744.5876 1022512.012 1959038.436 1068182.386 1256643.823 2171349.838 0 1385847.904 1039608.887 0 0 879986.0071 1817396.592 1159433.872 1353116.745 1993533.822 1132829.331 1253090.527 2802858.698 1354176.429 399187.4437 1811694.722 1756863.631 830381.8123 919772.9837 662143.6159 2256163.245 769970.0514 656617.2678 0 0 0 0 0 0 0 0 0 0 1032392.574 1860210.971 372780.9005 978600.4086 1676390.744 3484305.113 2742929.688 2058692.666 761985.4985 0 1219451.895 970073.9337 1230787.195 614378.3004 1702588.872 1484363.088 1300906.464 1376971.953 0 0 1165324.358 619271.1255 622332.6701 688753.3242 1042748.288 1732105.686 1283461.681 1314906.373 1091318.039 308234.0436 2967012.577 2870509.807 1610232.333 678107.1353 485453.9733 998273.7494 0 1853353.873 0 0 0 0 0 0 0 0 0 0 933730.8361 976312.3762 396389.372 529434.1483 1150157.891 508263.2446 4708673.352 4459728.864 1379053.258 612858.9206 1111775.358 1191337.633 0 388243.1268 922605.3716 1264830.201 1207029.318 0 0 1031973.595 903151.1605 2011681.351 970316.3565 1391701.369 1510266.879 713994.4381 932800.3981 1936441.142 1144879.227 1160687.463 893396.7902 748218.4931 954632.5318 510395.2937 390578.3101 0 0 0 0 0 0 C00043;C00203;C01170 UDP-N-acetyl-alpha-D-glucosamine;UDP-N-acetyl-D-glucosamine;UDP-N-acetylglucosamine;UDP-N-acetyl-D-galactosamine;UDP-N-acetyl-alpha-D-galactosamine;UDP-N-acetyl-D-mannosamine;UDP-N-acetyl-alpha-D-mannosamine M+H;M+H;M+H Multiple InChIKey=LFTYTUAZOPRMMI-CFRASDGPSA-N;InChIKey=LFTYTUAZOPRMMI-UHFFFAOYSA-N;InChIKey=LFTYTUAZOPRMMI-IUPDHGCPSA-N 608.0904 25.7 3;3;3 608.2271_33 4460608.299 7782491.771 7284572.818 7171978.662 0 0 0 0 0 1213357.712 0 102560.964 0 0 0 0 1099930.783 0 0 0 2811142.851 0 0 0 0 0 0 0 0 0 0 0 0 0 329009.4477 0 180044.6612 0 94096.24553 357603.3019 0 218704.9496 0 0 0 0 6628741.096 6458101.698 8155749.139 7343796.787 9116395.39 9106154.195 0 0 506036.0932 349239.5113 0 333968.2966 0 0 199037.6457 1674674.949 892729.0309 315140.1852 1687237.308 0 426888.2179 493661.1919 230739.4965 260605.7491 535269.9643 0 0 0 829200.5784 328222.783 301750.3549 267567.7508 426486.4268 229898.7544 500510.5528 464880.2067 857289.461 364358.437 431252.5123 335974.9297 356680.2782 0 219123.7183 248903.8728 275353.4078 705782.023 0 0 7751674.502 7879811.366 7308699.618 8993696.349 7488733.953 8730603.442 0 0 418684.1198 742168.7044 273535.6533 145764.7813 357563.0874 545386.697 1259273.426 333745.1681 304839.3923 430297.8587 292605.1258 501536.3122 1634911.713 0 1034865.951 292293.4517 758783.567 419156.567 0 0 1642138.04 102797.473 745299.3133 189208.2974 697972.3284 181988.0823 457009.2231 385366.4865 237050.0383 447339.099 928251.546 411641.6012 665698.5448 506806.5662 336829.4726 509967.0263 777094.3035 422923.9219 0 0 8358808.665 6487990.694 9364241.138 9007927.197 7324993.169 7082507.974 0 0 249938.9166 213359.3166 120446.8806 133044.1614 217714.5364 0 987996.0902 762762.0929 457819.8713 344770.2116 117699.5869 412316.4251 0 186061.4594 0 290034.5055 365482.8771 0 0 431046.3535 335032.8657 357437.8482 346461.629 349297.4522 247980.1113 848791.1798 713934.2918 711406.1626 340243.151 351008.3029 206684.3358 257199.2357 506078.8883 115966.064 0 0 0 7166722.206 7202630.278 9087196.732 5348201.282 C03642 Taurolithocholate sulfate;3alpha-Sulfatolithocholyltaurine;Taurolithocholic acid 3-sulfate M+2Na-H Unique InChIKey=HSNPMXROZIQAQD-GBURMNQMSA-N 608.2271 33 4 608.2814_23.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1788291.476 0 0 0 0 0 98947.92841 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1051526.294 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 83186.75106 0 0 0 0 0 0 0 0 0 0 0 0 622680.2653 0 1637842.017 0 92517.40932 467000.4003 463375.6355 795027.4255 0 0 0 0 0 0 0 0 0 224348.256 0 0 0 0 0 0 0 0 0 0 0 0 496656.0858 0 0 0 0 0 765708.1451 406198.3343 0 0 0 0 0 0 0 0 0 0 0 600649.4456 0 0 0 0 0 0 244030.3514 0 0 0 298065.6046 153525.6765 277110.4989 238327.4066 0 0 0 166909.5186 0 0 0 157611.9491 0 0 0 0 1091624.171 303411.2455 277289.7189 0 0 0 0 0 0 0 0 0 0 - - - - - 608.2814 23.4 4 608.385_33.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1605224.614 0 0 0 0 0 57780163.16 0 0 0 0 0 86879287.38 0 0 0 0 0 0 2147186.475 0 0 0 0 0 0 3296437.031 7747328.541 7489245.918 2117378.814 2157959.029 2409877.936 6380317.306 0 0 0 0 0 4044796.326 4922454.963 6014737.349 4687852.356 0 2932216.575 0 0 3269058.327 5848558.923 0 2027158.269 2126029.304 4009120.312 0 0 0 0 2644303.953 10516944.78 0 4119450.343 2887800.567 0 8462214.762 0 0 4707199.844 0 0 0 2507820.06 2899011.208 4714902.876 4870742.322 3414621.687 3071558.17 4485413.992 5338590.479 2846312.041 2664364.965 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2612782.456 2556598.702 3577462.048 0 0 0 0 0 0 0 0 0 0 0 7108906.832 0 0 5512955.213 4428371.906 0 3118648.698 2887136.862 4431204.282 4519142.698 3488227.028 0 0 102776.6677 0 0 0 0 0 649083.5904 0 0 36190577.26 93341824.56 839389.255 327417.9267 0 0 10111919.17 3963404.077 9198430.199 66148.95809 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1029889.028 C11999;C20739 Pikromycin;Neopikromycin M+2ACN+H;M+2ACN+H Multiple NA;NA 608.385 33.9 4;4 608.4343_26.4 0 0 0 0 0 0 1520818.341 2720385.458 3589290.618 2778367.206 2801164.956 3232262.937 5989564.83 3693916.007 4773974.042 2782785.48 2312720.782 3416104.751 4912912.11 3298849.126 2642319.521 4038022.861 0 5883643.657 0 0 1805952.876 8139878.453 1829445.123 0 6401305.101 2656079.226 0 2908415.723 3759213.723 0 2779439.562 2537497.205 1956263.319 3072281.635 2755171.034 2320545.287 2739879.325 1571049.603 0 0 0 0 0 0 0 0 0 0 8967719.304 2971299.786 0 2050159.001 4011648.212 2854374.898 3622872.814 2068107.502 4349176.371 558465.6545 2301059.208 6414856.301 2726832.435 1545954.177 3821412.099 274567.8784 10530304.14 4538778.495 0 0 2800024.973 5547118.909 4640253.251 2891576.473 3117747.173 2628226.947 4194467.352 3411592.437 5699338.46 5540503.076 4756925.927 6147725.097 2793041.209 1032829.5 2995393.327 864759.742 2475342.746 2649509.575 0 0 0 0 0 0 0 0 0 0 2678366.862 4495703.667 617474.9101 0 4253984.261 9005513.171 11443263.37 4855936.324 1706961.87 1714730.918 4693610.271 5788241.46 4410829.075 2964859.623 5180364.253 4784703.22 3494477.732 3490838.913 0 0 2601397.161 4078142.913 3153937.898 2325366.56 1789261.378 4480119.546 5725257.68 2503526.152 2019157.964 2023775.893 5379860.892 7308388.03 1710872.746 1018977.948 1798285.678 0 3445191.855 3594077.588 0 0 0 0 0 0 0 0 0 0 3429391.025 2591230.58 2231897.923 2147276.879 3277964.665 1994667.794 14928890.82 19715814.98 3512350.889 2553074.005 2937650.218 2754271.063 2693634.007 3479481.962 5306890.305 2850255.405 3580727.311 0 0 3770610.005 2891908.505 4119570.889 2650019.787 2921685.782 2995846.249 4001215.894 2517619.611 5046645.602 3051098.607 3414079.57 3289439.783 3581522.923 2769705.031 2111690.185 1800188.855 0 0 0 0 0 0 - - - - - 608.4343 26.4 4 608.4494_26 0 10957041.04 0 0 0 0 1088070.834 1372966.594 1371567.346 1110750.965 1558158.727 1722939.93 2295120.988 1711689.674 1712893.322 1531965.998 1362530.698 1788817.936 1990419.948 1561498.126 1306725.254 1463902.385 0 2737890.771 0 0 1461862.795 2248493.426 792615.7007 0 1901387.428 934757.8877 0 1021109.382 1489923.145 0 1357855.157 938288.7886 1624263.202 1951233.914 1575234.355 1088814.441 1350044.832 1149049.834 0 0 0 0 0 10382895.46 0 0 0 0 2245358.685 1330743.366 0 1001836.785 1407545.653 1280464.923 1839591.776 1241046.883 1791961.822 739391.3471 1197118.348 1823951.706 1906801.227 951051.9391 1545131.524 862332.8145 3872568.703 1770871.295 0 0 1243775.617 1687593.279 1909506.979 1435849.31 1513381.987 898014.7674 1554597.369 2143256.881 2547150.099 1522854.065 2449018.885 1502826.206 1347654.118 750744.1291 1326349.733 1202848.885 1349325.639 1368733.349 0 0 0 0 0 0 0 0 0 0 1857728.131 1696157.315 704909.4009 452456.0519 2183757.061 3292415.797 3641951.089 2294290.313 2255228.117 1060489.913 2276048.22 1598346.726 1808283.856 1499141.61 0 1947407.169 1950281.275 1744243.45 0 0 1698827.2 2002040.664 1588333.973 1243399.345 1037641.244 1104339.255 2464568.049 1007970.04 882183.8733 951767.3616 2918971.842 3029254.707 3030927.138 1787168.566 703574.913 2125613.599 1422557.292 1593974.845 0 0 0 0 0 0 0 0 0 0 1224619.367 1334521.938 766181.1497 1462247.394 1216507.034 716087.6056 0 0 2355150.56 934100.7704 1491526.978 1058296.514 0 1923275.536 2254090.688 1918016.21 2236473.454 0 0 1749312.853 1411236.687 2717020.739 1238170.863 2041906.523 1525533.342 2078353.433 1654291.403 2984608.245 1604971.588 1795919.614 1846024.18 2410450.35 1560282.544 1077220.313 618873.6089 0 0 0 12777302.65 0 0 C08593;C15965;C15966;C19920 Eschscholtzxanthin;3-Hydroxyechinenone;3-Hydroxyechinenone;Diatoxanthin;all-trans-Diatoxanthin M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H Multiple NA;NA;NA;NA 608.4494 26 4;4;4;4 608.5248_25.6 15391784.8 19969678.41 14050180.95 14772034.72 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12495238.46 11686414.8 17140471.69 11247193.57 19391380.72 15275217.58 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15454292.93 14461820.69 15310982.97 16224490.55 15896007.35 12822884.45 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16073080.65 16653785.18 17914392.83 17327539.69 12807630.27 13244725.56 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14285384.91 15684494.66 15460225.28 17901126.29 - - - - - 608.5248 25.6 4 608.5679_55.2 51593497.58 58133533.29 39219109.58 47223554.22 94199157.88 90017933.32 69638852.89 77342496.15 78953441.42 92197300.57 90331905.97 86232241.03 79750408.88 88610387.24 70895827.04 95316677.63 77492731.97 63733499.69 89592473.59 73889272.03 72950243.62 105695136.3 48766367.89 75139718.19 83628113.22 80229463.93 66718466.27 70948318.56 86016809.16 85209025.48 78265092.49 79269103.24 74279983.45 85575589.58 82730849.18 98535215.66 76147772.39 81924707.88 64832952.84 75525299.97 87347378.8 94291163.18 101935738.3 92862315.9 82037649.46 88095432.19 32835125.77 44876292.91 40046795.75 25794572.68 40164977.29 57840915.03 58103883.85 59787539.22 89030302.79 76765911.89 79466834.27 78638961.48 83364069.29 81727933.87 81060349.13 84532709.87 106295564.2 76852091.76 78240263.76 66343950.19 70178061.25 75068225.23 78333585.46 77762085.03 78832997.46 86869340.4 50990844.55 51953133.21 80639808.96 98254357.6 87713215.45 75230665.49 84761362.62 85111673.58 89920753.36 89856833.69 83953027.66 94951647.64 89347201.9 95199951.2 83978121.19 85140837.47 81479578.7 94897286.18 80816178.51 82277532.53 78225422.13 77819127.83 37453197.08 33393864.79 35217063.41 30296858.25 42966782.22 41401610.27 52307246.7 51571216.85 88198788.08 77186529.17 79290641.42 80750907.34 78442348.67 93924100.19 93321329.91 74540851.85 89531229.96 72627546.21 104573850.7 98836844.96 76588750.16 81348887.33 79022264.82 85648338.13 84222587.83 86302722.55 51159250.78 50934020.05 81542771.96 81174090.04 80666297.26 83331572.78 79127384.43 84896760.93 104051847.8 87634936.44 92659604.54 81506692.28 91295812.37 78288921.54 94442091.79 79609606.53 79602758.72 80111348.54 89522072.95 85383303.85 69862293.23 73316418.64 44370847.1 42098762.28 33682179.8 44046082.52 59661148.01 51067565.71 61027732.63 62001121.07 90188873.94 69467634.4 68881274.37 70656279.35 96164786.49 94752127.24 84424955.36 82794423.12 73111435.82 80797419.56 97429436.24 104464773.1 90144032.16 85287823.98 87968299.08 81719783.93 79721431.61 63854949.23 59085185.04 95116212.73 86841159.52 78477563.2 57935291.97 78820652.97 92313115.54 106508963.9 84194082.78 68965622.44 80487192.2 76868986.78 79296137.03 78832931.85 82222771.66 81205739.13 89811101.83 68468071.31 75219664.53 43722047.41 43175588.44 37127687.74 69847489.35 - - - - - 608.5679 55.2 4 608.7416_57.6 0 37920.38645 1289899.816 1015934.466 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2655746.161 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 883244.3547 555667.2658 1605770.569 1020096.033 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 447631.6653 451586.2687 405562.7235 309717.4509 1250423.796 348710.033 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1447069.54 559275.6115 142276.52 601323.7516 359387.7528 1216793.572 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 961322.6143 708297.9474 427886.0487 0 - - - - - 608.7416 57.6 4 608.7551_44.7 0 0 0 0 0 0 0 0 0 0 139575.1135 0 0 0 0 0 0 0 934458.9731 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385372.4877 0 0 0 0 0 0 0 0 66517.57137 0 0 2348552.151 0 0 0 0 0 0 0 0 0 0 0 0 677039.6578 0 0 0 0 0 0 0 0 0 361828.0891 0 0 0 0 232965.8201 0 0 0 0 0 0 0 1334098.361 859746.1059 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31667.97316 0 0 0 279497.1375 0 0 0 1092119.389 0 0 0 0 0 0 0 0 0 0 0 0 1823526.631 1530040.826 0 0 0 0 0 0 0 0 2461846.065 2250953.224 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94803.31626 0 0 0 0 0 0 0 0 0 0 - - - - - 608.7551 44.7 4 608.7618_58.1 3401868.208 0 2242921.364 2052963.943 3312431.31 3753485.402 4021852.593 4070376.678 3042875.016 7245381.374 5003936.482 5517491.163 4643739.862 7041905.887 4621993.293 5980420.469 3384646.493 2843800.512 8101380.2 7071806.425 6740484.632 6322200.965 2714397.735 2929735.084 5125034.895 5184975.226 1849892.427 7562931.525 3780934.524 7118126.305 4793189.769 4191455.198 4745559.567 3878043.171 6540865.311 3730665.377 5228382.955 3223350.64 4686920.539 4311365.568 3139213.649 2918329.713 7603574.581 5606499.155 4999458.576 5781135.624 2726739.164 2131758.188 0 0 0 0 1354971.405 3028116.218 4134160.039 4407965.674 4605373.752 4843026.845 4480260.381 9729572.401 3450104.209 4227009.567 4573758.968 5995788.827 3081421.677 2665556.831 4255615.373 3877524.774 7009909.541 4055330.865 5268511.08 4524804.946 1010851.262 2150352.329 3924513.692 8569313.682 5251068.538 3681585.572 5517239.7 3668482.676 5644124.778 5468248.414 7842820.372 4449218.714 4656844.296 6514307.025 5245360.019 4520121.904 6647353.455 4749081.085 3989327.229 4173272.03 4166588.034 3455755.653 0 0 0 0 1143954.505 0 1623704.889 2330607.949 6984088.964 5617427.81 1448832.287 4063368.02 5277279.627 4885319.374 8232999.362 432365.8513 0 5239728.452 3826415.288 6908874.593 4646840.74 5107414.853 3767291.458 5181947.056 9342297.326 6526125.758 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0 167208.9915 93014.15851 94216.23485 96210.13698 217452.6337 170393.0073 141392.5856 277272.0727 0 196860.3253 433391.0561 505736.2432 0 0 0 0 0 80485.59566 107698.296 0 186577.4972 0 0 118888.2669 128748.7937 0 0 0 196440.5749 0 278001.7979 576770.634 0 0 0 0 0 0 232394.9485 1042983.405 521623.4549 177732.6192 307780.6088 154285.9618 591513.0866 0 245851.5353 135297.5915 0 254668.9326 58270.18846 317819.6295 0 0 0 273498.96 133184.6511 152863.4302 302431.0047 338347.5859 223093.5841 0 151041.6363 95522.89364 194356.914 136891.2355 0 339980.3899 105497.2151 83382.85085 190639.2626 0 451867.0526 343942.3659 179271.7796 259946.6013 164551.4297 150608.3218 0 0 0 0 0 0 0 0 297274.8755 232432.9506 353610.4385 145445.7759 0 495468.0456 90862.04908 130432.3763 546446.8203 0 0 158142.3045 314474.5483 0 283904.4173 0 486479.2719 331868.4042 142007.5928 369683.0878 326763.2925 285283.4981 72628.63686 152712.0313 0 123028.289 133404.52 0 0 0 1184677.93 0 0 242053.7713 0 686264.3627 167003.9074 251648.7009 0 441891.7864 0 345187.461 0 0 0 0 0 0 256215.0349 310802.8253 126226.9486 188668.2722 139171.1666 147653.4203 0 785889.4646 298625.1133 0 231566.43 91696.34219 119472.8435 0 0 0 0 0 191505.3676 199298.456 199694.4405 0 81037.60183 0 768704.5958 112354.1661 89374.69292 0 98879.74779 203431.0678 0 0 0 336374.7593 58198.05584 63202.11908 674122.8508 121166.0102 172222.0667 0 0 0 0 - - - - - 608.9795 100 4 609.0933_23.4 0 0 0 0 0 0 0 432195.7934 608491.5293 192082.5613 303602.6194 161247.5596 141903.2938 233094.5219 231285.7919 158974.1438 571514.7765 176368.7039 266650.4686 242589.0998 405476.4413 151668.3315 0 705160.4172 0 0 128633.771 404566.816 128969.4583 0 274793.7188 156042.1399 0 123754.0037 183674.1925 0 233561.1499 118439.4938 208723.5244 242891.7687 224865.1647 422296.416 205815.6369 85892.06576 0 0 0 0 0 0 0 0 0 0 322215.0151 218910.4536 0 144046.4271 644730.5902 292946.8318 215761.6037 280832.0635 254406.1487 0 71389.73301 439342.9245 311238.6687 158076.4167 141871.822 155087.9575 707001.9221 386227.6539 0 0 109918.6506 98414.61092 377654.733 741131.8624 84821.16522 0 528396.5198 200376.1374 359411.1756 105048.5089 435473.2634 144165.4353 508532.6922 513229.7311 353060.5984 83964.57637 152610.1518 239011.4862 0 0 0 0 0 0 0 0 0 0 77750.86143 286501.2247 122555.503 166819.8847 654132.9158 167336.2457 305160.471 674725.8002 427564.8371 253084.0463 318939.9967 82531.54645 417223.1318 71295.62402 248693.891 300869.1703 349845.6181 258003.9605 0 0 1012961.122 378077.0976 230889.2114 389548.5691 335248.8225 58285.57045 396221.9744 111477.2771 215854.6314 152581.5726 245419.3798 576770.0077 141717.3504 169954.9857 33176.15619 108893.6613 518965.4514 447649.6889 0 0 0 0 0 0 0 0 0 0 178422.6441 85408.17344 65873.29785 323904.6553 131289.2254 136565.9767 0 0 382278.6882 481524.0838 285431.9575 161678.9098 0 258868.5293 774048.8948 611421.7782 395928.6408 0 0 233465.4082 202586.7404 335008.5143 305633.9318 275652.0672 511238.6642 222227.4624 147786.3556 847166.9224 381263.1415 309751.7102 126962.4228 269858.7591 371389.8574 155824.451 0 0 0 0 0 0 0 C03536 Pyrimidine 5-nucleotide 2M+Na Unique NA 609.0933 23.4 4 609.1766_23.9 0 0 0 0 0 0 0 0 0 0 0 577500.6386 64953.99999 0 0 56649.26068 0 0 90607.07064 160527.2828 108523.8168 0 0 280741.2465 0 0 0 223908.5618 94561.60541 2825280.551 420135.8214 0 0 0 161784.3707 1272117.807 261599.5679 134157.4212 839669.7835 936826.6106 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96430.95016 0 0 2402836.57 179241.4112 77531.74094 0 0 0 247429.5978 744741.8833 247273.79 1421683.512 703182.1238 0 0 0 0 842008.58 247919.1881 0 214500.2264 615708.7254 995705.4095 0 342444.4349 134097.646 143447.393 271312.3121 162689.9762 0 0 559508.5743 0 59908.40791 0 0 0 0 0 0 0 0 0 0 0 134673.5555 0 499606.2527 0 928722.4289 241354.5342 266514.8187 215174.7019 98801.89135 0 0 0 164578.1687 1797665.916 0 232825.6242 635605.6047 0 0 229324.3596 48351.9182 848821.2472 177011.2608 258425.5887 41482.4694 846557.1648 287492.5062 201052.9836 340599.4308 277600.9312 545832.2097 0 195559.4343 2044289.642 213773.8039 729517.4817 1857799.143 0 0 0 0 0 0 0 0 0 0 117170.5287 1161584.753 0 0 160631.3821 0 2030300.85 2062433.441 314768.0009 0 69572.98408 2419882.226 0 139200.5571 0 176411.9114 72053.94227 0 0 765969.083 141375.1217 245953.4527 0 1000022.868 0 236911.5707 146041.4613 0 0 168555.8582 151665.2181 161289.4492 242296.3505 75429.55475 0 0 0 0 0 0 0 C10039;C10382;C17834;C17837 Diosmin;Diosmetin 7-O-rutinoside;Physcion 8-gentiobioside;Physcion diglucoside;Physcion 8-O-beta-D-gentiobioside;Spinosin;Isospinosin M+H;M+H;M+H;M+H Multiple InChIKey=GZSOSUNBTXMUFQ-UHFFFAOYNA-N;InChIKey=LHWONDXFTUKXDH-UHFFFAOYNA-N;NA;NA 609.1766 23.9 3;3;3;3 609.2119_96.4 769091.7102 0 4745694.535 0 575765.363 819995.8848 302592.5718 278466.1414 330073.6008 529782.4326 559381.1886 0 548552.4395 589280.8526 0 469028.7716 257220.6419 0 301904.1574 406706.7156 1604547.707 1070911.986 285537.0404 315157.6647 796534.6883 797902.7697 395669.3427 426675.9805 398129.9648 0 0 280892.2116 449193.7781 0 401337.6084 0 305787.9691 400653.5677 753663.6183 629422.3204 382919.6813 350374.8267 357689.3386 300872.848 1450436.486 556184.4793 0 0 0 0 0 0 180845.2769 178411.7526 0 0 0 0 0 0 0 0 187975.3978 0 0 0 0 0 0 0 0 0 155321.2778 131943.9206 0 0 196983.6172 0 0 0 0 0 438247.974 1783103.651 0 0 938999.1187 0 0 269040.4162 0 0 296303.6217 281594.4331 0 0 0 0 0 0 203135.4771 131092.6361 0 0 0 0 0 0 0 0 0 1247732.064 604117.1393 449627.3961 0 0 0 0 1445837.509 515566.3208 222061.6064 156981.3121 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181315.906 0 123295.4179 143913.8131 0 471127.7328 0 0 0 0 0 0 0 0 575349.5581 0 0 199336.3469 0 0 0 0 549898.1783 0 0 0 0 0 0 152618.3424 0 2268837.722 0 0 0 0 0 0 0 0 348821.064 301543.4681 2087953.906 0 0 0 254552.1165 142596.5683 144193.6609 0 0 0 0 C02713;C04428;C04847;C08437;C14324 N-Acetylmuramate;N-Acetylmuramic acid;N-Acetyl-D-muramoate;alpha-D-Galactosyl-N-acetyllactosamine;alpha-D-Galactosyl-13-beta-D-galactosyl-14-N-acetyl-D-glucosamine;Vicine;Diazinon 2M+Na;M+ACN+Na;M+ACN+Na;2M+H;2M+H Multiple InChIKey=MNLRQHMNZILYPY-FTNICRTINA-N;NA;NA;InChIKey=KGNGTSCIQCLKEH-UHFFFAOYNA-N;InChIKey=FHIVAFMUCKRCQO-UHFFFAOYSA-N 609.2119 96.4 4;4;4;4;4 609.2297_50.3 548058.0887 1191430.601 1817422.014 1496608.604 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4567897.697 977595.1484 1438212.172 1047730.676 1341326.248 4590324.642 0 0 164271.0317 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 587332.8328 0 0 0 0 0 0 0 0 0 2594970.472 3614078.279 1197179.539 1332488.439 1196096.76 1016211.893 0 0 0 4103272.041 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269961.1775 0 0 0 0 0 0 0 0 892754.0785 969468.7274 661550.2127 1143355.555 1005318.049 1593764.904 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 897500.2462 0 0 0 0 0 0 0 0 0 1232272.087 1404450.199 1955872.567 3108690.378 C09114;C11900;C18469 Inumakilactone A glycoside;Baccatin III;Imicyafos M+2ACN+H;M+Na;2M+H Multiple NA;NA;NA 609.2297 50.3 4;4;4 609.2603_23.4 0 0 0 0 0 0 0 0 0 642518.1353 0 0 0 0 0 0 183038.3691 113877.9961 1099234.361 148003.5017 237697.8217 436921.8581 0 0 0 0 163657.8135 554012.9807 0 0 811153.4993 0 0 114596.9893 893978.2563 0 513969.4362 0 419848.0857 0 94057.93162 0 0 232460.1273 0 0 0 0 0 0 0 0 0 0 429571.6057 0 0 1034080.679 393779.4946 574565.8506 379097.177 239146.7749 274344.8942 0 927627.8115 614325.7326 0 0 817643.6015 0 382986.6881 468522.5424 0 0 0 569344.358 604366.3928 429444.8248 167066.3857 0 0 1334452.677 182057.8295 487267.0644 1000907.141 250119.8397 297868.7411 0 190100.3264 433426.6825 301125.3915 0 0 0 0 0 0 0 0 0 0 0 0 446638.8968 50399.35641 221315.6125 0 760502.9125 1124078.758 703578.61 343552.6968 346675.9308 0 0 217426.0266 133954.2352 285721.1287 439903.0349 1895067.42 597291.8713 0 0 467531.8774 151788.8082 0 0 0 0 800530.3426 339052.2816 0 0 376243.4793 280384.9699 68169.10302 740777.4164 195320.2135 0 778247.0938 0 0 0 0 0 0 0 0 0 0 0 375582.4378 124963.5671 152101.736 236188.6751 222284.5054 172294.4392 0 0 421988.2519 361320.4472 157377.3391 438137.9633 0 150476.0973 228237.7617 0 227609.9923 0 0 438821.5642 191869.158 642349.4851 167507.2184 428802.1969 291279.655 363182.8423 136229.0719 369100.2206 213079.9719 302908.9283 292021.9653 328885.7623 134423.0839 124046.4713 0 0 0 0 0 0 0 C08875;C08884;C15485;C18544 Musaroside;Sarmutogenin 3-O-beta-D-digitaloside;Vernadigin;Strophadogenin 3-O-beta-D-diginoside;2-Deoxymugineic acid;Simeconazole M+2Na-H;M+2Na-H;2M+H;2M+Na Multiple NA;NA;InChIKey=CUZKLRTTYZOCSD-UHFFFAOYNA-N;NA 609.2603 23.4 4;4;4;4 609.3798_28.3 0 0 0 0 0 0 0 0 0 0 1132292.891 767177.9346 0 0 0 0 0 0 1594685.963 0 1425840.147 0 0 700167.9654 0 0 0 0 961382.6164 6974743.199 0 1054127.974 0 1800667.629 1193512.875 0 0 0 0 0 470991.5695 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2812523.594 0 0 0 1703662.637 0 0 512758.1077 0 0 0 0 0 0 2384961.125 0 0 0 1779312.49 0 0 0 0 0 0 0 0 0 0 0 1605182.367 0 2146462.658 2850514.867 0 1340017.666 0 0 0 0 0 0 0 0 0 0 0 0 0 425517.5286 0 0 1427735.307 0 0 0 0 0 0 4092743.583 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178586.9602 0 0 0 0 0 1599343.415 0 0 4856877.507 1579125.929 0 0 0 0 0 0 0 0 0 0 0 0 1308209.076 0 0 0 0 944020.5926 0 1374885.285 0 0 0 0 0 0 - - - - - 609.3798 28.3 4 609.3989_39.8 93850439.32 135037622.9 133144212.7 126833287.4 12142902.9 12440626.74 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12856153.13 0 0 0 28887362.2 0 0 0 0 0 21506356.44 0 0 0 0 0 0 0 0 0 0 105234944.2 102745114.7 112432266.2 134477472.2 111238171.2 102563853.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76322106.85 77279242.36 80269687.87 92635119.17 87542023.65 81985419.07 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 56647743.97 79949315.22 90663003.22 104447749.7 78605019.04 105618088.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 91486591.22 100186247.5 87778910.2 92365379.59 C13847 CP 339818 2M+H Unique NA 609.3989 39.8 4 609.4212_27.2 0 0 0 0 2287668.211 587808.3149 1960077.453 3048130.2 2788012.313 3322761.457 2907293.939 4020880.004 4741250.622 2652637.975 3589009.247 2480150.974 2976490.682 1654786.944 4914789.519 3246506.976 2812016.463 2891975.546 1883685.432 4549935.329 1801466.794 3636389.754 2792502.217 4747236.245 2431293.219 51694246.49 5650258.116 3193617.618 1734876.827 3134045.7 4091786.639 38651804.9 4680482.528 1861738.645 2974792.022 4204403.926 3864590.056 3214943.602 3198875.601 2686557.756 0 4875998.416 0 0 0 0 0 0 0 0 8180394.078 2242455.787 0 8780538.087 11948371.18 5045803.679 7729116.716 6607599.886 7095034.449 1019435.439 2134018.4 15569141.25 7255280.093 3322945.847 10060739.67 3055514.427 15424384.78 10395161.87 0 0 4975753.625 18585888.75 12042884.24 2384058.223 4637663.454 0 9751934.685 3346727.765 17290978.44 7018733.58 8594432.403 3246445.589 6471595.478 4372752.364 5550850.944 6264694.107 3042929.883 9532033.54 8159718.154 0 0 0 0 0 0 0 0 0 1451376.518 5270497.995 0 1840254.289 8189685.251 23827625.24 21000202.66 10541101.45 5452830.436 1363025.407 6235647.267 16027650.34 16351429.21 4672111.156 8035476.339 16830393.42 9755054.136 2707547.027 0 0 3984215.664 1060898.269 4647122.634 0 2990165.263 4320230.413 14794910.2 5437187.879 5589467.063 3343894.528 12339351.7 8340861.522 0 0 3520135.112 2386725.992 8168697.924 5848593.412 0 0 0 0 0 0 0 0 1684566.771 823355.212 5118348.348 2449272.306 4297510.24 1828206.526 3168600.255 2072362.14 39741499.83 49284859.96 5348432.977 2986696.423 4061976.812 2886838.918 2403931.795 4968345.33 6036654.823 3512628.158 4981080.045 1938660.713 672359.6013 4872989.977 3020269.224 5941425.476 4028084.67 3857898.168 3545718.31 5865182.544 3574627.698 6346835.62 4914698.903 4704008.733 3822435.937 5641606.405 4146994.095 2982289.573 2154595.431 742138.8512 742480.9365 0 0 0 0 - - - - - 609.4212 27.2 4 609.4344_26.1 0 0 0 0 0 0 8196845.001 13262731.04 17046310 12406898.59 15107019.19 17345939.63 22881140.94 16338114.58 18439974.61 15900854.47 15119311.92 17441214.33 25569635.27 15702628.14 13381205.66 16736413.96 0 18389078.72 0 0 12455132.31 33875758.59 10247325.59 0 23020448.39 10825593.47 0 13015669.33 14206852.35 6036309.998 17500094.07 11840599.75 11377496.63 13874280.39 16276599.65 13189104.63 13736573.59 13209311.8 0 0 0 0 0 0 0 0 0 0 19879951.22 12170377.82 0 13353914.94 13897214.4 15397849.91 16616722.86 11589179.15 19764743.07 8986540.872 12428004.66 21889947.34 18926632.74 11626698.23 21707536.79 6982308.429 33965484.6 15577141.42 0 0 13821656.99 18892001.25 15455766.71 11859937.95 14500460.48 9329634.661 14800578.82 11828124.69 18578378.62 16218834.99 15916851.55 17726349.2 12810227.1 11331882.59 14338689.51 12402292.51 10765378.87 18234888.45 0 0 0 0 0 0 0 0 0 0 15349890.57 13156591.45 10828195.3 8388123.163 20555127.72 31297628.16 37400157.97 14587741.65 10766895.71 9227115.844 14555699.05 14018680.47 17684463.94 13678657.56 13495714.89 18320358.02 16240627.25 15491795.12 0 0 14515458.54 15627009.83 16903119.24 11894797.23 11549787.46 13840145.84 17469228.24 13036357.9 11719359.66 12741445.05 24372982.5 25800644.73 9033629.47 10744828.66 9384742.902 13149921.48 16249756.64 15910622.55 0 0 0 0 0 0 0 0 0 0 14786114.49 11360154.07 10185119.23 10273325.74 14745242.25 12589748.1 0 0 17394760.37 11078747.75 14265527.69 12263814.75 7867464.694 9229375.923 26084444.8 15831911.64 19265302.05 0 0 15679090.58 14212092.52 23176818.67 13710971.8 16602282.74 14835329.44 18056520.11 13506814.61 34987408.96 11629984.96 19969228.98 17587663.14 21483014.93 14737643.16 12253602.55 8147323.309 0 0 0 0 0 0 C13797;C16785;C17984 RU 5135;PM-toxin B;Istamycin AP 2M+H;M+Na;2M+H Multiple NA;NA;NA 609.4344 26.1 4;4;4 609.5634_55.4 2125151.919 0 1132818.412 0 1151298.241 956018.8194 1198860.246 1522135.944 759782.7147 466756.4259 1682034.332 434920.4685 1281556.884 471509.3385 511887.3073 765693.9467 2402267.756 4069947.432 4190089.003 331698.9179 3021854.948 682282.2725 249411.891 968435.1003 1646425.518 1344889.701 4025178.625 473833.504 697645.0581 998643.31 659707.7206 524736.5715 1541163.439 444933.3554 648290.1138 1080834.47 834459.8524 475318.2445 3165799.111 2974368.21 432928.27 844768.2613 612076.3904 1113065.778 1308287.759 1711806.786 1122243.597 0 0 0 0 0 0 0 456284.0672 2200455.964 1427382.114 1189124.662 629277.3601 2251253.49 2295773.144 3628620.305 546485.3676 459117.9014 513860.0282 530361.2707 1889312.058 3306192.586 853206.8746 3962366.884 1293853.706 2085484.077 565011.0342 462416.6521 931800.2392 431429.9038 951848.2678 379192.6946 1523020.422 1018638.384 3164655.452 843035.3272 2611320.277 683707.6454 2541466.265 634607.7242 652636.7209 916374.1162 1003705.635 805298.0026 2110619.228 2891330.65 576098.6349 738834.257 0 0 0 0 0 0 2490312.239 1472551.14 1648749.507 309612.3463 1191151.653 1961073.693 471905.286 3200308.242 2575026.893 2263998.76 857834.0936 1702802.512 987988.7291 756790.2914 1078329.069 1024059.255 431035.7384 1457461.772 1760554.354 879568.6295 0 0 700968.7896 210357.5438 1127107.994 626215.1254 4605170.311 919027.8293 571241.6644 374902.7648 346990.2689 2615995.902 701701.2281 750578.7414 1703466.025 1515217.54 2352864.626 1846552.411 356159.9284 3187665.28 170427.2102 209830.7901 0 0 0 0 410796.736 0 287193.9299 537048.8578 2714822.38 2945846.756 1187810.128 1143529.844 1268942.106 339343.3495 3175884.964 209498.8552 3124263.386 637100.035 1504462.707 602342.7367 1194033.899 428469.2146 856786.3091 2610227.96 466218.1583 83670.70474 4371389.608 3296136.011 2700807.48 3514832.48 1786013.636 1298246.92 1435967.42 935766.9048 3286013.241 1194786.054 315526.4522 1482854.852 1060630.308 1115346.459 1240949.758 809276.8632 352734.4854 516396.8588 254779.4539 0 0 0 0 C00892 Pregnan-21-ol;5-beta-Pregnan-21-ol 2M+H Unique NA 609.5634 55.4 4 609.5931_23.5 0 0 0 0 0 0 0 116418.5871 0 121688.4461 187041.2139 140797.1514 179505.3865 0 0 0 171702.7559 143712.5396 193161.092 242204.9021 144222.2918 210536.2251 0 179643.8441 0 0 227492.3554 181801.6912 0 0 302251.6841 0 0 163799.5231 191481.1915 0 183883.3952 0 124909.6165 403760.4692 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346245.377 0 0 0 0 0 434174.2361 0 0 0 0 319203.3298 364350.6726 0 547843.2424 307647.3253 229854.743 440975.0218 0 0 323164.66 323502.6904 0 0 407051.4479 0 90998.80038 0 626188.6493 162760.92 0 250806.4478 118537.2694 708561.0609 202434.488 0 0 77124.10035 0 0 0 0 0 0 0 0 0 0 95422.52025 76861.92501 0 147661.5959 326287.5156 274937.7969 569814.9076 0 123231.4814 0 418639.9001 259006.2448 171048.3125 113894.1207 99974.56123 298882.4313 274461.1868 441000.3674 0 0 241475.1512 366414.425 202025.9034 178818.0634 0 431618.0658 991768.3506 0 0 72497.33493 252751.7713 645135.5747 336576.027 128224.6529 20954.25208 0 0 366063.1763 0 0 0 0 0 0 0 0 0 0 0 308111.5845 0 112068.0804 227761.2782 0 0 0 230747.8497 98455.52432 99437.73832 237349.6202 0 97870.7668 1154610.35 626628.689 141615.6728 0 0 201348.4168 278339.9138 253772.2172 205436.2029 295487.0217 180912.3762 296212.5833 320400.9493 351823.391 0 105669.3726 708186.601 346195.9537 175702.6228 0 0 0 0 0 0 0 0 - - - - - 609.5931 23.5 4 609.6767_23.7 0 0 0 0 0 0 0 324761.7478 1415798.788 45812.80929 203402.016 1732858.503 0 406644.8872 0 128950.1499 1275894.004 0 761100.3401 1166195.976 279992.0816 566812.4476 0 62054.39298 0 0 0 0 67946.27944 2004050.857 0 484243.6331 0 111521.2413 76976.59014 1839955.577 430574.6417 0 0 271057.3964 131562.9411 465917.1973 185121.7019 0 0 0 0 0 0 0 0 0 0 0 489018.5042 39837.50145 0 1095080.016 780604.7512 0 614089.359 2294841.037 978007.6811 0 304805.9056 926804.711 727731.1485 0 0 0 684277.5684 1545375 0 0 0 102377.3253 389566.4946 154064.1251 540276.7112 0 292295.1001 665036.2106 553358.598 376958.2919 232110.3946 386293.5429 363156.2971 290361.3598 878584.9809 342079.2726 1185511.512 920764.0555 0 0 0 0 0 0 0 0 0 0 0 370932.9422 0 1080697.738 1088370.378 287015.9951 1009011.201 0 434676.9292 88137.80171 621777.3269 652265.2237 595404.4119 668585.1288 459003.8683 194347.0735 0 704317.3934 0 0 172840.836 1101242.247 0 1243188.39 1470436.344 455865.3542 260779.724 0 368123.295 486892.1505 898473.2299 668718.3952 0 234652.1541 1556945.843 374384.6629 884598.7927 99012.51834 0 0 0 0 0 0 0 0 0 0 348599.4465 676600.9402 169106.0354 223888.987 236725.4064 186177.0682 1303186.716 2763072.129 231523.8267 249995.9121 339712.6766 375861.6051 0 288036.5994 0 424841.2443 240047.1104 0 0 451142.1452 394642.1877 910563.2136 256111.5662 291569.7545 188420.896 259163.9177 268978.7421 544444.1412 280062.273 347232.6454 179355.1792 456726.0844 399467.699 743222.1224 503860.915 0 0 0 0 0 0 - - - - - 609.6767 23.7 4 609.7581_23.5 0 0 0 0 0 0 0 0 207317.9931 347583.5041 339683.4142 468688.1926 1224610.45 477268.8498 0 0 145759.5549 178099.5096 823656.1811 529091.2186 115205.0782 0 0 341738.0147 0 0 102849.0542 833031.963 0 0 250716.456 57269.84644 0 248986.5077 0 0 0 545298.9081 552527.8315 384972.5118 279446.1029 0 0 0 0 0 0 0 0 0 642421.5675 0 0 0 363886.3293 223153.5652 0 377029.562 265529.5475 135049.1504 230096.9746 257769.4563 337000.5054 0 201672.3487 324028.4378 541972.0822 526350.3231 240922.7445 101729.6243 330128.6487 415376.7113 0 0 123278.1845 0 675707.562 322279.4674 266578.9858 0 417492.1433 158361.9735 389390.4862 450330.5832 489877.8522 181049.7635 100765.7685 118962.8605 295014.5551 147082.1952 352493.1892 159658.6191 0 0 0 0 1589672.927 387340.1534 0 0 0 0 217528.6032 449999.7181 1000745.521 89179.5691 148533.4109 595894.647 451081.9314 312039.1675 769202.6236 163118.4287 270055.434 0 277253.6149 263148.2808 220814.4367 150739.6636 344764.5663 503379.1575 0 0 595938.228 636007.0289 313162.0369 96922.65897 254420.0844 371221.6101 132090.4961 215728.1805 111271.3448 522470.2775 348414.4037 399142.4206 223612.2506 0 0 270580.4537 187392.0341 413613.3672 0 0 2033259.046 0 409741.0911 573556.7358 0 0 0 0 208819.1093 204438.9313 165966.0321 0 336407.7813 678300.5753 0 0 409851.1252 238472.1421 198815.7444 754031.2806 0 253742.7139 538103.0671 0 423554.9518 0 0 316314.2745 403292.0028 220592.2038 180527.6733 349512.6092 107516.6992 890756.1976 335529.4086 782714.8356 54026.8505 174133.4487 611556.149 177680.2655 224359.7499 95240.25533 0 0 0 0 0 0 0 - - - - - 609.7581 23.5 4 609.919_26.9 0 0 0 0 0 0 0 0 0 0 0 0 812435.2408 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14378193.77 0 0 0 0 0 2924716.831 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2823828.178 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1135375.653 0 0 0 0 0 0 0 0 0 0 0 0 2255102.033 0 0 0 0 0 0 0 0 0 0 3687041.137 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249732.407 0 0 0 0 0 7929138.059 10055580.62 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 609.919 26.9 4 609.9291_26.1 0 2753344.15 2984785.987 3319909.108 253661.9551 743776.4195 2606739.547 4886570.401 8778214.612 6418903.746 5584434.03 9810516.093 13609775.72 7360676.572 6301492.289 4918989.854 7248293.656 7998349.239 13115201.98 5279851.068 7020215.373 4956778.21 0 11978511.73 0 2028989.51 6892678.698 17894786.9 3111233.437 0 14889586.97 4936089.098 0 7793661.554 4808026.63 13870939.58 8468730.624 5779163.271 5587947.324 8219545.32 8115535.518 6599066.021 2194392.412 4450689.58 333754.8791 825875.6657 0 4201293.212 5138050.639 5777985.423 3581781.578 3798189.513 0 0 12829117.75 2024210.557 3758465.774 5961543.358 10557092.18 7678895.805 7387045.117 6764912.466 11059641.61 2873980.75 7677629.564 13512911.24 9782848.021 7435064.988 7352952.097 4573926.335 20779822.69 10678706.19 0 0 7315021.315 11046475.5 9755592.904 5887876.345 6632672.637 4308878.52 0 6896747.298 12690033.41 8464355.358 10574585.73 7194063.945 7096221.434 5801006.19 7859324.672 6934091.505 6738455.331 8823765.873 0 0 3131007.103 3243297.576 5460873.572 4068244.565 6377101.289 4551036.586 677725.3609 617551.5856 3669481.512 12644212.94 2370592.269 3917130.494 4980520.089 7481152.081 21400813.77 4349430.296 7695217.892 2710051.618 4527814.076 2126453.814 5881300.414 6182835.734 8345344.784 8662894.113 5313342.776 4660366.175 910559.2314 574994.4506 5985221.428 10162473.86 6010535.238 5626882.185 5680493.505 6294280.01 7854761.518 6763470.235 5457015.177 4995031.696 5676896.815 14999826.28 5237055.465 4829158.431 3336456.253 5772808.54 6820051.013 7483051.535 586251.9099 1719843.597 4406614.743 5679382.53 7898278.051 3856915.034 3408691.34 4524573.514 1235674.223 1455949.003 2017951.82 2873283.892 1771067.719 1614989.883 2121854.03 3524276.878 14503137.32 16456470.21 2062408.322 4651449.434 4931595.33 4129166.546 1368640.816 5793931.818 12050075.1 6512810.607 8414256.893 1209753.128 1255827.26 6411773.776 5400040.4 15216535.07 3940263.572 9057246.866 8194928.886 11883261.57 1570090.605 19833756.87 6423910.417 8502077.334 10060432.51 12344057.56 5730096.782 3579281.72 4115311.048 1548761.86 1905811.399 2168814.854 3351439.869 4287402.598 4275178.541 C15143 (2-Butylbenzofuran-3-yl)(4-hydroxy-35-diiodophenyl)ketone M+ACN+Na Unique NA 609.9291 26.1 4 610.0889_23.6 0 0 0 0 0 0 0 0 536328.13 0 0 0 343856.1161 0 0 0 0 0 0 0 0 0 0 180693.5882 0 0 0 0 0 0 0 0 0 0 1128441.067 0 0 347732.2161 0 416254.845 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268479.3902 0 0 0 659528.6101 288048.2495 0 3391884.745 0 0 0 0 0 261086.4791 389588.482 95432.21506 0 0 0 0 606520.7418 0 0 0 1893168.825 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180098.5194 0 323860.8964 0 0 0 0 723810.4478 0 0 57047.26809 0 0 0 0 0 283446.7868 0 0 0 0 343925.5428 392576.7755 0 171768.6935 0 0 462980.8196 0 384778.7704 0 348929.0492 0 0 0 0 0 0 0 0 0 C06779;C06780;C13524 11-O-Demethyl-7-methoxypradimicinone II;Pradimicinone II;Prochlorperazine mesylate;Prochlorperazine mesilate;Novamin;Prochlorperazine methanesulfonate M+2Na-H;M+2Na-H;M+2Na-H Multiple NA;NA;NA 610.0889 23.6 4;4;4 610.1828_28 27965535.54 14823530.77 15215606.99 13566083.61 18465268.8 23375947.68 21237062.99 21824980.56 26901319.74 25874452.36 36926745.62 25767058.4 24932337.16 55825270.89 23255573.77 33331312.99 43811396.96 34363480.17 34436188.29 29918585.85 60620883.64 36393362.55 45030506.75 34630012.75 65604889.57 75950243.3 39220330.36 33681021.81 48255026.67 12435175.14 53342580.14 53067373.28 34211589.68 54325765.74 26594595.37 16802752.78 41470651.71 38946316.26 46155801.73 39934662.65 56470137.59 72379181.48 64588024 70166860.34 23693288.56 25610785.69 41323285.73 40819284 83634075.38 7674836.17 0 0 17919595.25 8721336.769 18923412.95 23620338.62 26348043.91 20082946.3 22234226.91 23597999.38 33672783.16 41141911.12 35724375.51 58140684.97 29791854.84 36225441.85 39568041.86 34359043.32 58691773.43 64611212.98 44102561.25 55316820.67 63101041.44 88816695.54 30741841.31 43979848.98 41925855.28 28356524.45 43602047.71 38021214.98 46714681.94 44652186.96 24639510.88 50148501.06 39220319.33 55709734.25 43041862.93 52923832.61 84813866.79 62941517.25 60578405.63 55883533.14 43701747.54 64109659.54 17609133.24 27993865.29 61249328.32 24166389.35 0 0 13212702.15 6555336.165 35746598.87 31562969.75 54369586.06 39658554.27 43287693.28 33432908.22 36225910.12 43371746.71 57613099.32 46824839.53 43790009.11 59316858.1 35588319.98 60161058.62 38007313.99 30254959.11 29281717.36 51644753.74 21113094.95 42946458.79 49748533.87 85252510.1 60332693.24 69203569.91 69001459.14 44006868.72 44370071.56 38062321.54 37028869.07 57623222.81 44428499.28 59717811.34 42860779.74 53071071.28 63663354.88 32945842.84 71034027.26 50857040.56 43266210.85 37285000.14 11414702.33 17492940.02 66938228.62 17054258 5532719.333 3021863.57 31988483.26 25850145.33 28831567.8 53362330.12 27340939.52 51697811.39 34613103.24 32294223.84 15783262.52 8239096.043 32765721.35 46952328.18 37948531.57 48324244.15 36356918.51 38660727.66 24010091.66 49999851.64 34808963.7 61085653.88 72094352.62 36570988.85 58169120.2 30182797.55 41775372.21 32958242.8 42904148.27 54131924.34 56776380.19 35173845.83 51157503.65 28531338.88 48439574.33 24502735.01 36710266.12 49563885.4 53065966.82 51660219.5 44481629.97 21989766.67 21802105.16 83191857.61 44469656.23 - - - - - 610.1828 28 4 610.2242_50.9 2448521.038 3702710.941 3678899.227 2943511.602 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3419716.556 3412326.244 4745528.062 2497281.613 3454735.786 3463746.913 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4627001.576 3326080.616 3639867.205 3392727.601 2640212.679 2806175.31 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2238319.8 2702994.054 3422107.941 4427657.6 2626139.245 2900193.748 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3538989.255 4145085.524 3085642.234 2700293.876 - - - - - 610.2242 50.9 4 610.3074_65.6 1105939.872 1105310.069 1235405.418 1231575.29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2258344.566 0 0 0 0 0 0 0 0 0 0 0 0 839893.7762 1598573.257 1297746.587 1226022.754 883715.327 0 0 0 0 0 1811873.978 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 932887.5804 621377.2408 1346044.497 453743.9053 437620.4897 1535314.993 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 451743.5359 466459.619 0 567014.4958 634677.9862 549189.9622 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 623129.6292 1226610.795 980972.6156 672117.7166 C07547;C09164;C09580 Tubocurarine;Ergocristine;Macoline M+H;M+H;M+H Multiple InChIKey=JFJZZMVDLULRGK-URLMMPGGSA-O;NA;NA 610.3074 65.6 3;3;3 610.4005_40.1 12707043.92 20037758.43 17869615.32 18875060.06 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14998321.95 15175891.46 34664189.04 30845673.44 14958033.61 14813342.01 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23846514.48 11539705.09 12619286.57 29845516.86 11632749.47 11585257.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14823762.02 9624746.631 12000842.27 27090280.67 8707104.499 9844985.795 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16297058.47 21124600.87 10217652.84 11584507.66 C04859;C08885;C15755 (20S22S25S)-2225-Epoxyfurost-5-ene-3beta26-diol 3-O-beta-D-glucoside;Agavoside A;Dihydropicromycin M+NH4;M+NH4;M+2ACN+H Multiple NA;NA;NA 610.4005 40.1 4;4;4 610.4248_27.1 0 0 0 0 1247500.449 578516.0374 1485393.315 2231001.972 2408469.04 2000947.305 2254444.79 2634081.454 3142059.788 2551371.23 2229725.145 2072423.936 2139543.621 2233231.519 3167405.009 2205094.947 2199219.611 2413816.529 1135888.662 3647712.503 594855.2806 941347.1746 2480598.027 4356838.972 1791531.682 25248744.46 3285068.542 2423919.888 1961243.924 2181022.688 3060379.308 23080116.23 2591832.425 1997979.545 1691115.941 2649850.611 2594410.373 3687200.273 1871322.182 2100341.584 1339356.066 1798895.315 0 0 0 0 0 0 0 0 6364488.982 1610064.175 0 3768191.091 4674990.793 1542319.032 2410182.997 2380892.938 5622946.205 915872.6646 3018276.234 7461488.053 6538397.69 2789562.04 4977477.321 1630345.355 12433872.07 6102870.315 0 0 3080588.893 6789061.778 6312541.626 2159520.267 3950932.166 2871783.847 5565501.192 2800287.155 8661969.071 3979524.326 6912553.349 5076615.726 3240410.62 3103713.267 4052268.819 1844737.671 2119985.748 5044740.451 0 0 0 0 0 0 0 0 0 0 3669534.705 3575188.615 665923.0173 200818.6508 4182482.235 8514104.534 9984453.703 1944862.208 3434271.531 932892.9526 7561994.453 4435906.217 8556767.238 2682845.491 4992321.822 11334973.86 3811889.512 2661435.095 0 0 1989501.014 3024991.141 2274222.045 421379.6333 814582.465 2148903.864 2502386.186 5570606.279 2365296.591 5678685.833 12841880.02 6185022.645 3471034.915 150365.7169 976310.9668 1670246.518 5992158.695 3835057.321 0 0 0 0 0 0 0 0 1092402.325 1162803.432 3594600.207 2075654.722 2293301.613 1898374.983 2172743.486 2183160.679 26459402.11 17232637.61 4080769.312 1864098.914 5518275.942 2830567.562 0 1747227.089 2878418.396 3846862.959 3427123.877 1166798.213 1241914.096 2468186.303 3173645.193 3626852.332 2266795.7 2592966.233 2461454.566 2907551.245 2447117.702 4463539.588 2364634.716 2674954.975 2556134.105 2878453.729 2350619.66 1861322.392 1408064.475 0 0 0 0 0 0 C05803;C13425 2-Hexaprenyl-6-methoxy-14-benzoquinone;3-Hexaprenyl-4-hydroxybenzoate;3-Hexaprenyl-4-hydroxybenzoic acid M+ACN+Na;M+ACN+Na Multiple InChIKey=SCPRZSDIZDIQOW-FRICUITQSA-N;InChIKey=LKMQQQABIGIHGL-LAAQXVIISA-N 610.4248 27.1 4;4 610.5052_37.6 9871888.828 14601662.02 7608470.767 7589348.893 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7736850.324 6161827.277 12106861.98 10627414.63 7275743.316 8514983.503 0 0 0 0 0 0 0 0 0 4211420.89 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1367948.454 0 0 0 958205.5621 0 0 1997075.258 0 0 0 0 0 0 7707167.862 16221391.64 10001832.83 12416098.04 8413386.651 11077382.1 0 0 0 0 1449169.323 0 0 0 0 0 0 0 0 0 0 1660776.438 0 0 0 0 0 0 0 0 0 0 0 0 0 1009577.378 492219.5318 0 552577.8141 0 0 0 0 0 0 0 0 0 12402698.05 5709020.512 15589805.57 7327660.818 9226914.131 7594106.603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1906074.856 0 1022466.593 0 0 0 0 0 0 2601754.641 413474.2746 0 0 0 10162774.69 6592442.8 9013955.426 20042866.82 - - - - - 610.5052 37.6 4 610.5408_26.1 19356657.92 23011893.69 20645082.04 22836019.05 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16788200.63 16972758.81 16927070.3 15528143.8 19340877.16 20260483.52 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22082313.96 22760344.89 19214811.74 18908494.65 20637408.31 20410712.51 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24652208.81 24471599.89 23029325.29 24092017.25 21716654.6 23944382.67 0 0 0 0 6756067.383 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19282328.57 19043144.18 20520790.13 15420772.29 - - - - - 610.5408 26.1 4 610.5624_55.6 12230853.76 10861691.26 10993435.92 14753683.78 17902759.43 17921024.19 14953017.96 16760094.62 17014380.23 18973625.47 18350681.13 17933314.69 16743949.84 17943990.8 16294628.67 19125462.04 16392647.06 15000335.71 18277458.22 16498730.92 16233562.07 20559197.61 13056037.5 16945466.12 17393224.2 31546428.81 15578160.86 15723858.24 18381580.74 18225523.9 16836039.42 17058097.37 22626754.91 18386575.42 17580890.35 16876643.35 16835233.63 17522452.14 15254836.9 16543739.96 17688784.26 19074985.85 19715536.99 18850431.31 44090852.71 17765734.4 10601281.61 10619908.47 10024815.9 8481908.323 4820213.865 4427312.172 11128410.82 10993209.23 21125736.59 16881018.15 17514998.29 18509223.81 20010749.38 19266924.23 18935504.24 20743393.08 28140605.86 18903324.9 18558580.37 15116351.06 16539454.69 18062623.79 18272412.77 18502088.49 18911568.92 21168200.26 8356225.726 9105060.05 19579919.23 25622648.43 21725460.21 16359970.39 18693124.23 19387970.65 19930531.36 20657996.02 19553950.27 22836674.52 20979616.51 22419980.19 19920982.75 20131940.9 19087250.1 23409673.51 17858964.78 18789069.8 17062594.14 16480133.59 15479512.11 2472907.887 874161.7751 2276204.182 5093639.475 4754841.094 9055322.42 8531624.18 22051777.89 18758082.68 19281390.07 19596152.45 19828989.46 24136626.74 24125110.61 15232970.9 19982205.14 16012574.91 26097958.41 20513307.73 16400853.56 18950193.24 18540495.4 19887394.39 19335306.56 21119729.77 8334034.121 8664789.917 19759912.96 19545661.85 20191542.49 20290048.31 19647100.82 21372962.45 27425280.95 20366482.02 23020324.6 17883301.41 22097122.05 18392481.43 24279378.18 18888528.69 18915132.84 19090681.2 22647578.55 19974474.32 15015548.38 15257405.86 4060390.644 3588913.695 2450972.362 8993158.989 11871871.1 11403753.27 10231719.24 10808435.95 19365607.81 14272193.14 14181238.23 14960334.97 18064465.74 18325894.61 19168944.45 18232787.75 15780804.11 17208968.98 22027147.77 23265757.78 37102336.99 18680775.76 19209830.44 18075287.52 17966582.27 10630698.44 10720185.41 21027958.16 19674850.52 18600861.86 12523487.82 17695054.6 21573015.09 25662321.83 20073968.54 15998241.66 28169101.97 17940932.66 18356338.51 18212752.4 19695358.59 18965235.33 20487432.66 15241442.93 15277188.47 8792380.31 12873090.06 6994684.943 16038192.3 - - - - - 610.5624 55.6 4 610.631_23.6 0 0 0 0 0 0 0 194656.7866 0 630323.6122 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2909751.591 0 0 0 0 0 0 371570.9021 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106998.1113 0 0 0 0 0 0 0 319691.6443 0 0 0 318951.5806 0 0 0 0 0 0 0 0 0 194631.1088 0 0 0 783847.0544 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150627.2244 0 0 0 0 1085268.145 0 302587.2803 0 0 0 0 403739.8623 0 0 0 389834.7569 0 0 0 372661.4397 212614.432 0 198910.616 0 0 0 0 0 278622.4626 572382.3208 239885.1126 257465.7667 0 178139.5351 0 0 564978.2634 0 0 0 0 0 0 419052.0332 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 771085.7189 140078.992 0 0 177509.802 0 0 0 745012.8052 802281.6925 460347.5702 0 1357089.847 0 569699.0478 0 1281347.181 0 0 0 0 0 475555.2388 0 0 0 - - - - - 610.631 23.6 4 610.7114_26.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 642419.9832 0 0 0 0 0 0 0 49248.52849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 153702.6142 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210733.8089 0 0 0 0 0 584424.9261 0 232783.3355 0 298941.7978 0 0 0 0 0 0 196008.7928 0 0 189854.2003 0 0 0 0 0 0 0 0 1238108.592 0 0 0 0 305057.3617 0 298258.7677 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195966.8001 0 0 0 196849.6818 0 0 0 0 189707.25 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 699674.1148 453799.6875 0 0 0 0 122355.2849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 547856.7938 0 0 0 0 - - - - - 610.7114 26.4 4 610.7579_60.5 4694866.676 0 2794498.615 3022326.271 8455836.639 10382596.51 8655949.925 9794558.497 8882771.061 16585714.54 16181963.06 14680047.86 9208304.152 15864835.09 9736229.86 12716637.22 8181147.441 5620994.657 12073548.31 14396323.81 15622820.33 12302526.76 5347657.347 10062002.8 9045032.776 8728870.213 6128879.003 15906935.04 11068713.08 15833811.56 11326712.75 11277158.17 6375663.472 8298221.043 12487975.6 18052906.14 16168930.94 9979232.026 9317735.643 7545033.466 9210018.429 9503487.174 12467458.74 15433057.64 8504638.691 8894659.458 2375505.59 2568954.219 2000263.952 0 2466893.483 2660973.188 5636500.505 5549687.346 11727594.65 8885990.223 10562739.31 11663394.16 11819028.38 20797911.71 10915624.21 12330045.55 11096837.25 12197854.12 10258240.67 10392734.64 12977134.45 10583974.02 13124605.05 10548511.72 9412696.577 8186876.384 4424330.229 4668890.427 11655433.42 17082616.61 7348909.732 10305921.48 13636611.46 10554870.72 11369519.26 11623773.2 14829355.14 9793343.209 10657947.62 16320009.65 12127515.72 10709108.77 9407050.765 14404515.38 8398377.882 9033128.619 7304243.473 7369035.18 1559077.821 1490558.376 1285151.815 0 2463276.819 2215094.422 4678656.14 4853488.195 16371265.06 8382580.275 8177299.372 9125420.382 12399390.91 10778710.68 15315521.31 5035158.716 4674679.475 12328072.78 12707648.76 14375162.06 7039267.14 10205114.67 10618587.92 15950136.68 12893911.58 12348106.44 4665363.065 4715788.934 12897737.92 9172463.201 9478536.761 12302442.78 13430656.58 8341474.311 12451896.54 11836878.53 11675940.51 8691636.246 12716306.88 11875470.54 15430617.38 11717526.46 12699468.89 12434005.91 18246029.24 7194527.007 6770570.741 7364790.178 2390585.817 2232632.305 0 0 2869791.588 2769026.661 4749953.552 5333949.911 12116377.59 10259738.3 9227258.573 10340303.64 14728461.12 11139242.33 13933185.48 15252652.33 11927115.8 9293688.675 11690346.97 16797699.07 10527279.42 6549823.269 9051693.962 8081296.57 8912576.392 5532047.766 5726234.717 11609532.18 10143529.97 11130146.78 5484240.404 13086509.5 12319432.64 18272817.64 11418757.21 7850796.317 16742190.03 13886088.06 12682464.35 12376169.37 10004856.07 14715846.28 13290558.8 8135706.06 8164560.735 2533089.904 2790448.337 1994444.929 6019821.564 - - - - - 610.7579 60.5 4 610.8307_23.5 0 0 0 0 0 0 0 155004.7088 0 145356.5587 0 183046.0487 0 138699.9844 140799.6341 157268.6678 0 0 157611.4715 0 0 314989.2702 0 0 0 0 0 564674.9124 0 0 0 241968.8159 0 0 0 0 0 0 176671.5372 0 0 0 111821.9037 115561.0097 0 0 0 0 0 0 0 0 0 0 252315.9033 196856.6049 0 142370.3926 0 0 0 0 928468.6507 0 444445.8855 0 448590.1748 0 0 151936.8696 0 267530.0794 0 0 0 79483.25889 246854.6159 0 0 130589.8281 147276.2994 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 101498.9685 0 114984.7809 0 0 221904.9153 0 178029.6729 213175.173 0 0 137935.1185 0 151017.2871 0 0 0 0 0 0 0 0 0 0 0 182332.6809 0 0 0 379714.4584 0 298519.3063 0 0 153778.946 0 0 0 0 0 0 0 0 0 0 0 0 0 413755.2848 78857.53314 0 0 0 0 0 0 498406.7609 123115.8483 0 0 0 0 227847.1884 0 0 0 0 0 120584.8405 435780.7484 258033.3144 0 335362.6857 0 0 0 0 222786.1464 172488.7562 567778.2329 0 0 0 0 0 1550868.589 0 0 0 - - - - - 610.8307 23.5 4 610.8872_69.8 0 0 0 0 265271.1118 295510.1418 255535.0626 386473.5134 0 251263.6542 351879.6948 0 0 259034.5496 0 0 301305.8227 0 627706.9971 771758.1879 0 929544.3691 0 347625.3759 868750.9805 282838.5588 234099.4642 0 370254.069 532787.9593 0 274467.4639 0 818411.6754 345707.7695 0 0 263245.4557 273333.4934 367336.7273 356993.7255 423347.1253 1049851.226 263635.8955 251018.1995 349753.0178 0 0 0 0 3862.231971 122462.2971 286978.1386 272090.9084 395180.1744 286383.9161 462034.807 0 661581.8471 0 613033.5271 0 727925.7477 294782.4905 0 0 0 645590.8142 0 0 0 0 289638.8963 269445.6972 515248.5218 0 275068.6423 216577.4605 779218.8918 409687.6665 0 0 0 484659.0208 0 0 0 340182.9285 245730.636 0 373386.2598 0 466147.1488 331059.4258 1126579.919 0 0 0 0 0 265495.3784 283514.326 651948.5458 432561.7695 1354067.864 509271.1522 0 0 504858.7962 485114.8982 311144.7973 0 230319.4158 0 408151.9293 309625.2343 290847.9165 0 806883.6175 0 180494.0753 209856.2276 208751.7816 149912.8423 0 240293.2986 330345.6996 207753.9374 293956.084 0 0 297726.6585 313918.179 0 311866.91 279582.8719 470826.7938 211581.178 398659.3826 328997.0033 786021.8127 310955.9104 0 0 0 0 0 0 259102.8012 243037.3317 321077.9783 237862.2062 459273.1614 0 410335.6589 289625.6079 0 0 0 0 0 0 1944851.145 0 0 0 0 256038.4375 245213.3035 334381.6079 986644.9661 604030.0159 0 0 315647.5105 249106.3471 450452.0236 0 0 0 291985.4467 460782.5836 278674.9125 0 367740.2872 322536.1275 317317.5286 210848.7263 0 0 0 - - - - - 610.8872 69.8 4 610.913_66.2 0 5038937.306 1227753.846 1975352.305 2611935.336 2307253.169 2083165.845 4160205.723 2493291.376 1693645.189 3475535.278 3185479.739 3852372.895 4513757.907 6089595 8641431.792 7437424.348 7440626.993 8660231.497 5011711.354 6421010.799 4164040.011 3944123.8 4587743.461 3178966.255 2883157.925 5392592.245 5809776.922 4128434.961 0 3188402.677 2182661.032 4364927.13 4772760.612 2236691.033 281229.6869 4522326.045 3180920.421 3092185.992 2120908.66 896715.2199 1947181.608 6892577.716 5946864.721 4738393.16 4771209.005 664643.0447 2666256.376 7589697.885 11592657.75 5450026.922 2283329.915 2633946.251 2693305.721 2495319.316 9504897.652 10098728.39 2307097.123 1904445.853 5914836.719 4187991.287 2185712.747 1902197.063 0 0 0 2223942.913 3770075.702 2180079.942 1864075.922 2130879.123 1448432.437 3430424.328 2996557.604 1793196.083 3621303.881 2637720.298 3274673.586 1595821.248 3096579.942 2610302.018 1342354.407 5113753.321 1437408.924 2041493.937 2519170.22 0 1353608.27 0 2703894.417 1482738.234 6197640.249 2723396.413 5852484.001 1199360.942 4793333.581 6859570.855 5711799.743 1554236.04 2717884.304 1979902.432 1478958.866 2928065.61 1744208.9 2876796.957 920146.2035 1420121.419 775521.0739 708447.0906 1849344.844 5300274.551 7340163.29 844949.9885 6111446.26 964289.8421 5186152.21 6460594.888 2087693.915 1048670.206 1556054.289 2855431.866 1516899.886 3226560.737 3964507.107 11045567.58 7642505.939 1369375.18 4669145.01 5398123.231 9660356.038 1585225.907 4485133.551 3963612.25 2176307.515 4054498.827 3470402.215 3118173.512 3192390.759 4526777.429 1765019.558 5981050.589 2253540.634 3938810.734 3400934.148 7768208.669 5909350.903 2839025.668 4131955.097 1707305.81 1624418.424 2801262.359 1729745.524 1360001.136 1275763.991 1995633.852 2404119.109 0 2752241.956 4984191.598 1982081.977 2186250.654 4392930.909 1974656.13 2379011.2 2324196.772 3795047.93 6206938.458 910207.0393 2387758.443 3703720.943 10338023.53 2249987.026 3445367.388 6477606.709 6754893.075 2231073.006 9762127.149 4069185.15 907692.8378 8785510.325 2952486.815 4255323.405 3507985.255 2820284.261 1593042.151 4629742.965 3318787.291 1206491.991 2587896.462 8352546.361 1911540.609 - - - - - 610.913 66.2 4 610.9165_16.7 0 388999.7584 381993.9715 426426.719 418880.8343 390824.2401 1127614.467 1507145.278 2047435.704 1703940.523 1576456.59 1826829.289 2249915.808 1662827.23 1569590.783 1633179.247 1601751.996 1853580.647 2345070.47 1631002.958 1665961.903 1847691.805 854145.7742 2564997.013 452969.7593 424908.8295 1885364.453 3457880.459 1442257.978 20425678.79 2256369.936 1923943.87 1320321.609 1846841.606 1985726.227 17923377.82 2056569.468 1379676.21 1469761.881 1931042.357 1878470.36 1536930.144 1588558.415 1731941.58 426239.0474 427767.0534 469420.4445 444556.745 430934.7601 0 0 0 0 0 4796516.744 1529133.953 347922.9642 3848981.757 4772803.476 2472354.185 3210071.025 3438358.551 6220633.455 1423392.635 2087167.367 5702490.163 4539158.777 2903613.09 5392590.957 2610103.396 10584389.43 5668797.906 0 0 3094416.303 4840155.198 4028603.572 2711319.29 3279323.744 987721.5889 4052975.679 3526945.189 5405049.292 4710973.886 5296604.047 3758330.157 2958125.881 2707361.282 2777466.616 2037513.894 3375801.555 4150878.492 0 0 0 0 0 0 0 0 0 0 2886274.617 4816233.121 2123209.792 2240857.432 4387421.767 9747304.576 11192406.66 1944979.675 2316474.938 2116795.157 3447331.887 5593163.268 5367689.995 3312402.5 5064182.625 7009293.863 4260141.395 3882579.865 0 0 3169106.666 4074286.839 3406562.002 3365688.21 3191111.651 3298569.514 4138617.725 2277978.502 2803729.408 2975795.818 6036678.961 5721905.666 2107998.854 2177689.785 2334008.907 2907129.296 3951091.173 4788223.092 0 0 0 0 0 178801.964 225136.7376 176149.0482 248120.359 209911.0475 1824244.672 1964996.974 1230042.389 1418508.021 2265097.881 1146572.479 6809968.43 22522348.27 2124351.893 1842678.047 2767910.659 1589453.422 278697.0913 1518360.838 2877714.278 2692195.523 3018885.263 245214.2133 231988.1561 2369040.899 1774454.982 4061257.901 2038731.107 2124418.516 2402425.895 3165736.872 2376327.734 5001113.441 1732035.485 2804888.237 2953084.302 3106213.615 2155816.825 1678006.561 1112979.405 228457.4606 123992.8265 219697.9762 236154.7683 107770.9511 281363.8999 - - - - - 610.9165 16.7 4 610.9404_25.7 0 0 0 0 0 0 1094325.768 363618.2869 0 719191.5221 1441999.446 0 2188352.771 1155890.666 400880.3702 0 1344394.152 0 2240074.537 678462.3062 0 803257.1548 0 2203606.611 0 0 747838.8599 1951648.651 248304.6117 0 1438610.267 702184.7282 0 1682273.013 876473.3564 0 1206319.083 2658233.179 0 1021911.844 925595.2296 0 0 0 0 0 0 0 0 0 0 0 0 0 2920897.562 1018655.686 0 951059.7565 778097.968 0 713676.4432 1532966.208 1355550.674 0 0 0 1737791.402 1287975.024 633741.3583 0 2291924.324 0 0 0 0 1881747.058 943752.6 297276.8735 233118.0154 1580505.023 0 471671.7407 0 1115295.216 2785682.334 620249.173 0 1018184.624 0 0 2422919.696 0 0 0 0 0 0 0 0 0 0 0 839048.2643 1597400.291 450285.5022 482822.7593 1785731.094 1900233.276 3402588.893 1825172.316 4305861.385 689244.4828 1081205.812 0 2210168.44 1495158.832 621791.1135 1654020.08 1409012.085 2031693.218 0 0 779631.452 1695011.779 1551293.103 1509770.276 750423.6256 798027.8642 2679910.597 957588.617 0 842643.1174 1733802.943 1709186.299 764920.972 734112.6545 1224397.337 1279237.887 905081.4535 798388.06 0 0 0 632996.8249 0 0 0 0 0 0 602751.9058 707235.1333 0 0 1035981.926 495993.5518 0 0 0 489379.057 0 0 0 0 3588737.713 923401.7114 1594102.633 0 0 1810382.005 1128606.185 2971263.664 925141.1432 0 981317.8093 1811591.722 1205191.925 3748324.279 0 963464.8786 2053536.602 1764669.402 2093373.533 1103690.812 0 0 0 0 0 0 337197.1965 C03614 Inosine 5-tetraphosphate M+Na Unique NA 610.9404 25.7 4 610.9538_80.3 0 0 0 0 1713191.799 1808574.359 279138.8712 614359.7299 0 999850.9144 1157139.312 0 0 1153064.642 0 1023585.013 545322.0224 0 0 660735.0638 702673.1311 1542574.268 0 994093.333 2150063.93 1418794.442 134297.8471 1125895.668 1167741.571 0 926857.4768 889209.9745 1299123.389 1570207.446 1213600.137 0 0 1464993.48 808805.0741 1050387.868 1241495.151 2089071.278 1116709.975 1609946.82 1450043.723 2055787.339 0 0 0 0 1278275.68 1416194.149 1002831.573 1137869.2 782641.9247 584996.32 783159.7296 680310.1799 708754.6947 0 429769.4851 0 2091575.247 1841826.045 0 0 0 578864.0346 0 0 0 1025533.397 1040335.837 1007393.608 844945.5652 1976242.479 837151.9443 668536.0019 1046309.047 699287.2195 0 1149568.265 0 1956889.227 590937.3696 405699.6548 0 1213879.667 0 2641217.189 981277.1648 0 1352410.912 1869689.513 1010347.621 1389511.12 0 0 0 0 755473.6163 653480.4406 283088.4697 0 739089.5185 829372.7004 979790.1537 1414741.82 995688.2045 111206.3373 1382750.725 537679.5037 738964.5075 0 418616.9709 1374912.234 865969.0674 1411505.725 1502612.79 0 733412.2594 724228.9431 1238570.203 1223199.614 1959431.395 1044489.049 1355603.801 1501523.355 2251749.263 417195.0678 1974822.116 1247979.383 291452.6962 0 1842486.762 1197655.208 1159531.867 1691930.684 1663821.637 2100896.956 1335704.06 1338903.725 460686.7832 1177156.296 0 0 741903.2369 0 687345.9389 626687.1658 945103.5341 639223.1753 586584.6148 657007.9208 1103714.801 1207830.976 0 0 0 429757.4034 1322533.618 2430891.515 1218399.584 0 0 655942.5177 0 649423.3047 653484.0098 2041801.675 1159833.817 435894.8929 565541.6022 0 1462104.544 2165192.285 1324089.681 1165555.652 0 0 923660.7907 1384814.233 1333900.497 1109313.413 1848892.733 1140225.132 1141893.108 0 0 0 331145.9344 - - - - - 610.9538 80.3 4 610.9703_91.2 0 0 0 0 0 610810.7398 247358.8665 217935.3519 0 349220.3306 476356.8532 0 0 267680.5754 0 0 0 0 0 283873.1886 351373.0296 492380.9907 0 0 0 205768.8543 0 0 0 0 0 568796.449 0 0 0 0 0 0 324386.4394 0 0 360128.4097 0 558346.0141 0 391348.7235 0 0 0 0 0 0 383351.8922 406098.2124 311581.2921 210619.5479 298364.508 0 171569.3435 0 264743.4926 0 0 0 0 0 0 392646.6224 0 0 120696.067 0 486870.6324 553649.419 0 430143.1284 0 237541.8307 395642.1881 0 0 828244.9232 0 0 453171.6137 0 0 482043.1831 0 0 298200.9399 0 962754.4551 0 0 0 0 0 0 0 393880.2397 260505.0947 78171.04696 181158.1554 0 290094.4532 0 0 420779.6212 118488.2577 0 0 0 0 219795.4418 170559.3041 187238.4826 0 92672.17176 0 417600.063 388579.5512 306459.4838 156808.4819 0 188837.5871 130764.1191 0 2415829.067 0 0 0 0 0 0 0 207284.1151 0 0 65137.30597 216515.8303 245244.1475 0 0 0 0 0 0 204198.7035 157934.043 410915.2662 0 223171.2316 0 0 504180.8822 0 0 0 0 0 0 383222.1879 0 0 0 0 223345.4051 260116.3927 0 0 0 191541.8305 0 0 0 0 0 0 0 1754066.738 0 198395.4307 0 218213.2638 172511.0713 167036.9952 0 0 0 0 C04175;C06248 2-Deoxy-D-ribose 15-bisphosphate;D-Ribose 1-diphosphate 2M+Na;2M+Na Multiple NA;NA 610.9703 91.2 4;4 610.9774_97.6 398317.3343 0 0 0 1425249.155 1811633.789 766387.2 602928.8452 437759.265 1070090.172 735177.0232 0 0 726892.6232 0 379797.2914 349068.0601 1046211.608 470041.4799 545449.9411 588929.8416 741236.0262 469732.1273 461546.9507 1014016.782 923361.135 154453.9953 0 460844.6489 0 0 302158.8817 0 0 261603.4939 0 0 0 487086.5222 272386.5347 0 441760.064 1828092.745 367093.9581 737369.0423 660785.5266 0 0 0 0 0 0 1238484.596 1279247.688 294801.4304 614567.1546 600874.7254 469184.5276 529874.0816 0 742558.8256 0 232103.0217 393480.4308 486651.2894 0 537928.9504 348722.5705 378351.6805 0 231468.3972 637131.8589 1328578.835 1328275.113 0 570604.2581 662471.9546 854958.433 830294.1065 324492.1327 0 653313.1633 0 0 765949.9133 0 0 967335.0992 1040005.965 0 860388.0261 0 194673.3914 957618.4867 0 0 0 0 0 0 1051949.651 962747.4968 107939.9047 518756.4292 0 837286.3192 774565.9021 922730.8263 1415905.953 0 91121.53111 561487.9391 1573462.045 0 739190.3964 714587.5847 625756.6995 385697.3634 425718.7129 299547.3439 1174220.155 1107426.36 537303.1862 628636.9314 0 321737.4172 535898.2644 709197.9827 757541.4489 205845.4124 1322938.829 227810.2833 0 0 732547.8386 766477.5322 1479554.441 931842.0671 521085.3525 907908.7598 335795.1786 827879.4874 0 0 0 0 0 0 1004874.589 989460.0832 572956.3039 715083.392 610516.3637 668644.4551 728168.0662 616218.5539 1117572.868 0 0 201005.3709 0 514573.9408 0 0 0 283581.1298 500590.0132 1029040.9 874874.8283 424019.9504 0 982210.8734 654723.0512 0 471752.268 1347628.709 574911.2465 0 2518856.656 0 175210.532 298655.1728 662888.2211 797575.4906 618218.9338 655403.0918 381329.6534 179672.7524 0 0 0 - - - - - 610.9774 97.6 4 611.0287_23.5 0 0 0 0 0 0 0 0 1506477.945 0 325920.6815 0 0 0 0 0 0 0 34321.6036 0 0 0 0 0 0 0 50198.61527 0 0 1698298.256 0 0 0 94784.42186 0 0 87214.65965 56702.36192 0 450472.2971 0 0 0 148402.5912 0 1054484.876 0 0 0 0 0 0 0 0 237782.0053 0 0 0 0 0 313746.0927 0 0 0 207234.108 955743.4904 0 0 0 0 857325.7162 0 0 0 0 0 0 57936.3255 194155.0299 0 0 136538.2032 0 0 567375.1002 0 0 0 0 0 331129.6982 0 0 0 0 0 0 0 0 0 0 0 467459.1505 550877.0188 0 0 0 0 860421.354 604346.3105 0 0 0 0 0 1692779.649 0 1145911.277 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1189460.739 0 0 152472.671 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176145.4286 357413.5214 194487.2524 0 470222.8525 0 0 297277.1843 384585.9897 0 0 212731.2337 0 171870.8977 0 339512.7157 0 0 0 145637.9038 333145.7898 257739.1755 0 161065.5391 301450.0298 332388.2898 199288.5953 0 0 0 0 329084.6011 183838.2132 189724.3401 561119.0066 0 0 0 0 0 0 C00029;C00052;C03733;C18876 UDP-glucose;UDPglucose;UDP-D-glucose;Uridine diphosphate glucose;UDP-alpha-D-glucose;UDP-alpha-D-galactose;UDP-D-galactose;UDP-galactose;UDP-D-galactopyranose;UDP-alpha-D-galactopyranose;UDP-alpha-D-galactofuranose;UDP-alpha-D-galacto-14-furanose;UDP-D-galacto-14-furanose;Noviflumuron M+2Na-H;M+2Na-H;M+2Na-H;M+2ACN+H Multiple InChIKey=HSCJRCZFDFQWRP-LPTOLDDLSA-N;InChIKey=HSCJRCZFDFQWRP-ABVWGUQPSA-N;NA;NA 611.0287 23.5 4;4;4;4 611.0708_67.4 0 0 0 0 2897720.742 2675882.368 70150.11195 0 488794.3188 1338036.762 662192.7596 0 0 316143.8286 404750.205 276720.8116 240581.9312 591951.5019 1440300.811 1422895.516 483632.0431 104283.7686 385123.2885 1043841.346 726192.8986 2171724.311 870731.8953 1804472.888 265285.1543 2718571.423 1585592.283 704202.9146 579164.7334 400583.164 1063782.827 0 823803.9945 617814.6189 237621.9983 335181.7488 2330402.367 790619.9322 481692.329 0 3323160.44 892711.0594 0 0 0 0 1519600.687 1481338.038 273741.8796 110490.1692 3995709.652 0 554343.2602 0 0 0 811067.962 1186326.226 1379004.548 0 0 0 0 262124.4982 0 0 0 0 375511.2036 127138.3948 118501.3612 0 0 955324.9777 1540915.644 0 0 0 0 0 1143630.969 0 0 489709.8259 0 0 873341.299 424557.303 174566.4263 289191.5363 690469.5764 1550793.178 0 0 0 3356394.24 189812.9809 205351.1877 0 1579922.682 877984.1133 0 0 709676.4069 0 0 0 0 0 0 0 0 0 0 0 143368.9184 99546.5208 802531.7469 0 0 0 0 0 0 1766131.581 0 2018547.28 0 797527.5771 0 0 0 294970.4752 1282999.512 0 259729.2263 113491.3375 477106.4505 0 2689386.125 0 0 0 0 233399.749 278176.3693 397713.9211 809480.5242 1381176.102 0 0 406051.0971 3116782.487 4217834.687 0 0 1159550.829 1302031.533 0 0 0 476847.8355 3192557.726 311576.0096 246119.7832 1307053.173 476862.6486 0 0 0 0 615345.3746 883216.8831 1444899.326 0 527546.317 269604.6525 563477.438 987754.6129 0 608782.652 201415.6692 357890.0736 0 0 0 0 C01219 CDP-4-dehydro-6-deoxy-D-glucose M+ACN+Na Unique NA 611.0708 67.4 4 611.0931_24.4 0 0 0 0 0 0 0 473634.4988 788603.7712 284216.2786 467641.6791 397971.9627 0 615905.7825 444820.4225 614864.7584 641476.6988 697913.0046 429409.1154 499608.6119 97875.34536 0 0 454525.3461 0 0 285044.8521 673540.1136 0 3466792.437 434973.7067 617192.6853 0 234902.2188 555195.2735 4113328.115 665348.9604 0 1393298.393 372178.1395 529420.62 0 176447.8693 426929.0985 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1812159.232 0 592317.8947 0 872214.6565 0 0 747974.0405 0 859525.7893 0 0 1462635.212 0 0 0 0 0 0 762984.5966 368230.6138 615497.3312 0 0 0 1780743.033 419576.6202 0 0 0 702715.6541 0 1412625.773 278259.9042 0 0 0 0 0 0 0 0 0 0 522881.7196 749240.9638 428724.1539 0 0 920825.5651 0 0 0 0 0 0 0 0 0 1010514.519 948464.2623 230061.0737 0 0 315883.3392 833926.5376 0 0 0 786438.1813 438160.3522 0 786852.9268 750879.9144 300887.9753 668719.9204 0 0 0 489483.8727 0 603050.7383 0 0 0 0 0 0 0 0 0 0 544241.7472 579119.9283 241501.2658 236465.3722 0 42529.03409 3267087.324 4657164.406 783153.1972 0 610088.7784 304654.8217 0 0 0 508389.7669 476937.7549 0 0 245527.48 283861.3228 0 1427240.775 617017.6342 1985350.251 599659.8182 490715.0075 450629.2776 0 502436.7489 581398.6046 850944.8366 493622.1342 0 659091.8713 0 0 0 0 0 0 C10048;C20638 Ginkgetin;Amentoflavone 74-dimethyl ether;GDP-4-amino-46-dideoxy-alpha-D-mannose;GDP-alpha-D-perosamine M+2Na-H;M+Na Multiple InChIKey=AIFCFBUSLAEIBR-UHFFFAOYSA-N;NA 611.0931 24.4 4;4 611.1629_25.6 0 0 0 0 266044.224 70125.84718 1042861.852 169516.542 309512.0539 766911.6068 637178.4023 945854.8008 491312.394 0 12620.64945 15892.8737 2624915.541 0 0 250363.166 24173.90378 13609.21025 29220.11065 693108.8452 0 0 98377.07657 345592.0786 1757913.741 1060554.743 0 543430.8642 459095.1877 476195.5295 16157.36994 301925.7542 218428.301 1627373.603 0 449651.5476 3051865.026 2959843.069 175698.7138 0 361884.7535 7477.884338 0 0 0 0 0 0 0 0 0 0 0 0 0 0 66840.64258 0 197841.0203 0 0 0 0 0 1478424.902 783624.4593 0 0 174708.3017 0 0 1376431.51 0 0 0 0 159797.1017 1296994.496 392876.2555 2799530.965 0 1102750.795 688098.4837 0 290754.7876 3907588.096 0 0 123556.514 0 469823.6668 0 0 0 0 0 0 505533.9868 204603.7173 0 3232810.703 365621.6336 573895.2825 0 0 0 0 0 181095.2745 0 0 0 0 174367.7532 199736.4625 0 1266525.209 1682168.912 0 0 0 0 1129498.566 0 215205.0102 779819.8421 746326.4855 219031.2692 185781.0399 0 0 0 0 229092.3742 0 176271.6798 0 0 0 0 0 0 0 0 0 0 0 0 934859.3688 0 0 0 1073525.964 396053.6298 0 737398.0696 0 1449223.78 0 0 0 0 0 0 1029415.046 642486.9198 319776.963 1088923.248 0 3100467.77 185627.3699 520013.9763 0 0 0 1085224.394 0 667914.3473 253077.6332 0 3263518.517 0 0 0 0 0 0 C05625;C10102;C12634;C16490;C17563;C19796 Rutin;3-6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyloxy-2-(34-dihydroxyphenyl)-57-dihydroxy-4H-1-benzopyran-4-one;Quercetin 3-rutinoside;Rutoside;Phytomelin;Lucenin-2;Luteolin 68-di-C-glucoside;Kaempferol 3-O-beta-D-glucosyl-(1-2)-beta-D-glucoside;Kaempferol 3-O-beta-D-sophoroside;Sophoraflavonoloside;Kaempferol 3-O-beta-D-glucosylgalactoside;Multinoside A;Quercetin 3-O-rhamnoside 7-O-glucoside M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=IKGXIBQEEMLURG-NVPNHPEKSA-N;NA;NA;NA;NA;NA 611.1629 25.6 3;3;3;3;3;3 611.166_78.4 1502187.32 0 0 0 3415156.615 3085093.54 925850.123 1451012.904 2894684.998 3995267.814 4505288.609 4852469.316 2844485.765 2681127.207 2371806.638 6678967.223 3549572.844 770201.5909 2592291.83 3889360.952 3804875.559 6740953.829 2921003.424 4286981.463 2778967.257 3070289.679 3937848.692 2880877.359 6348677.487 4200431.694 4609105.647 2579450.892 6324630.079 5506109.511 3481167.126 3215567.298 4043055.893 6571192.446 4206348.285 3237368.458 5682735.522 8481274.532 4748022.176 6982860.491 3114213.668 3018823.454 0 0 0 0 0 0 0 0 2861042.738 822350.4992 2734234.857 2018821.047 2088010.799 5854803.427 3265946.071 3517066.089 7451203.051 3949267.732 4560474.121 2821238.648 851866.6195 6102121.577 4261588.933 6645886.982 3665919.87 1480109.091 0 0 4691103.722 4978408.999 3567314.788 3319512.542 2134273.286 5022540.94 5443818.023 2854490.969 4950749.853 7182068.069 3978510.716 9369587.474 4410518.634 3219893.454 3221966.843 5935503.933 1598206.297 4299581.862 2382268.385 2333688.171 0 0 0 0 0 0 0 475728.2323 4123072.165 1774829.571 6029474.38 2654451.1 4910334.388 2302883.555 3435479.322 1695116.928 7058784.811 2611214.489 4883779.57 3952322.829 3551305.976 3271160.279 3106118.955 4105070.99 3083888.416 4241326.303 507681.6387 456986.5592 5149156.136 4774558.93 7470359.502 4488842.301 4414555.722 3371072.379 9059553.025 6167377.303 4663356.28 4784930.028 4500526.168 2355168.503 8561321.31 2796260.154 3800441.962 4864134.606 4167864.41 2521365.828 1927519.551 2054496.001 0 0 0 0 0 365623.3207 0 0 2486386.332 1950045.427 1825859.577 1709812.142 3919778.361 4412367.579 4490307.551 4698690.952 4117531.334 1935128.371 5138050.214 6360953.426 3611222.353 3610362.942 4025913.308 4103081.025 3461110.517 0 365217.1158 4612148.463 5188311.45 6031721.746 1931712.204 3622257.741 5223953.358 8664096.346 4718391.732 3773247.975 5789851.502 3551688.285 4773164.643 4404105.279 5164311.903 3570296.825 6530433.918 2298464.138 2178543.75 0 0 0 2749037.456 C05625;C10102;C12634;C16490;C17563;C19796 Rutin;3-6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyloxy-2-(34-dihydroxyphenyl)-57-dihydroxy-4H-1-benzopyran-4-one;Quercetin 3-rutinoside;Rutoside;Phytomelin;Lucenin-2;Luteolin 68-di-C-glucoside;Kaempferol 3-O-beta-D-glucosyl-(1-2)-beta-D-glucoside;Kaempferol 3-O-beta-D-sophoroside;Sophoraflavonoloside;Kaempferol 3-O-beta-D-glucosylgalactoside;Multinoside A;Quercetin 3-O-rhamnoside 7-O-glucoside M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=IKGXIBQEEMLURG-NVPNHPEKSA-N;NA;NA;NA;NA;NA 611.166 78.4 3;3;3;3;3;3 611.1838_27.7 13802365.6 6762523.154 6332830.145 5103233.9 8357667.275 10834826.6 9419878.858 8967001.571 12279232.02 11339082.97 17595788.48 11567248 12699691.89 25925885.77 9582556.933 14396851.44 16852848.97 15398224.16 15649428.38 12039724.09 31190330.65 14364621.67 19687960.95 15921638.4 25830121.13 28892499.15 16666307.86 13673470.78 18847728.05 0 23863678.97 24491153.24 14257438.03 22939727.81 10495511.47 7439722.191 16539652.41 15539480.25 21778032.46 16668690.41 25876041.15 31738978.29 25630735.49 30344568.28 9948394.957 10677318.88 14554788.21 14479674.99 38711568.16 2271701.393 0 0 6317760.759 3871194.971 7647193.998 10165098.81 11017184.28 9397259.544 7573589.4 10762300.49 14493580.31 18323656.37 15494691.24 26385391.25 13731611.91 15399712.94 17211323.26 15362235.07 27301403.06 27889174.27 18943726.13 27178992.43 22344095.88 36808510.48 13945952.35 20384488.75 20210659.15 12758281.56 21112491.14 16264228.74 19993219.55 20349649.31 11575017.14 23692117.65 16130290.79 27038130.65 21085939.86 18664934.48 36330214.6 30132461.83 26781561.23 25081155.22 16916829.3 23662641.48 4622420.432 6343969.64 27543406.03 10552235.99 0 0 4532738.929 2200888.372 16853491.54 14006631.29 18251672.16 20089163.86 19816421.39 15395863.47 17609641.72 20327631.4 26781860.71 21906549.45 18664514.74 27311772.23 16505833.08 27986202.02 17810199.34 14811033.71 13484474.96 22805388.74 6710413.63 16569865.79 23051771.33 39492160.28 25435079.19 31882221.95 31233441.02 17947071.59 19977622.65 17487755.79 16442513.81 24035619.49 17657754.49 27058620.37 16747699.34 24292518.46 29017555.73 15506164.49 31295012.39 24108505.43 14811847.72 11742322.12 1367403.778 3527604.554 28897144.94 5227531.403 0 0 11432248.41 9998843.764 12267054.17 22213867.55 10326189.77 23119322.02 16254979.94 14609178.94 5546706.32 0 12341350.81 21313675.56 16654142.16 21414609.67 14720965.05 17088137.38 7030946.983 21918500.56 14489206.03 23654444.07 30249732.77 16282699.47 28592139.56 14051217.96 18522976.95 13739916.5 17949241.24 21829877.23 27302655.83 13892729.94 25476625.45 12760343.01 22115760.39 8892862.224 16945239.71 21316168.71 24281050.18 18820192.94 16218067.86 6111887.864 6370460.391 34981520.68 19937322.93 C08430;C08570;C19965 Convicine;Tuliposide B;beta-D-4-Deoxy-delta4-GlcA-(1-4)-beta-D-Glc-(1-4)-alpha-L-Rha-(1-3)-beta-D-Glc 2M+H;2M+Na;M+H-2H2O Multiple NA;NA;NA 611.1838 27.7 4;4;4 611.2601_31.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20034141.21 0 0 0 0 0 21491574.66 0 0 0 0 0 0 0 0 0 0 764679.8433 0 0 0 0 2227303.143 0 0 0 1951783.33 0 0 3469259.132 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2359385.801 0 0 0 0 3451163.657 0 0 4089364.725 3697715.729 0 0 0 1145105.581 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1354448.687 0 0 0 0 0 0 0 0 0 2849119.838 0 0 0 0 0 0 0 0 0 0 0 0 0 15938635.23 22850877.91 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 798052.8477 0 0 0 C07709 Candesartan cilexetil M+H Unique NA 611.2601 31.6 3 611.4054_38.8 4060450.324 6631811.937 5913831.476 6118611.093 0 0 0 468181.9301 723567.3128 0 0 0 478590.7769 0 0 0 0 0 0 624379.0323 0 9398775.835 0 0 0 0 685065.3769 0 0 0 698533.8791 0 0 0 0 0 0 0 4337474.409 0 256582.4889 0 595046.5321 420825.6191 0 0 4500233.323 7315098.149 4802347.347 4891453.787 8243664.925 0 2502342.579 0 335320.0102 0 0 0 0 0 0 0 1685526.573 0 0 0 0 0 0 0 0 0 560962.8003 0 0 0 0 0 0 0 0 0 730499.9792 0 0 0 0 0 0 0 0 0 0 0 3430197.855 5991086.497 5523387.885 4844835.725 6450181.507 0 0 0 0 1645202.28 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2509937.696 3339622.728 2677315.519 6093926.872 1704166.526 3749335.259 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 452887.4333 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3142243.474 3165663.379 4961859.937 2489875.139 C06866 Capsaicin 2M+H Unique InChIKey=YKPUWZUDDOIDPM-SOFGYWHQSA-N 611.4054 38.8 4 611.4261_25.5 0 0 0 0 2597122.583 2165147.624 1033235.156 1659572.025 2052819.715 1314511.986 1695941.221 2124901.604 2195590.541 1529773.045 1887623.826 1555343.64 1224081.589 1216130.789 1976787.643 1513351.63 1916567.766 0 906110.6088 2571690.682 2156754.094 1612658.406 1383728.023 2290782.937 1029225.083 14720580.93 2266539.386 1889158.05 1600967.611 1653862.098 2203667.14 28919549.37 1687106.393 1337767.204 3989624.928 2166581.84 1521699.312 1078356.651 1141960.189 1244469.807 3812995.286 3758260.103 0 0 0 0 0 0 5846977.99 4818005.574 3859894.484 0 1172130.988 1320354.734 2171863.594 2876725.989 945835.913 1663057.719 1942380.7 0 1353598.968 2042004.948 1296956.236 0 1939987.191 0 4735055.779 1827600.331 7858905.774 6601689.92 1100459.481 2165654.225 2058314.367 614735.8177 804789.6712 350094.7144 1739883.168 1085003.322 2004563.571 1606382.489 2524734.269 2714178.22 1897869.137 2124708.741 894804.3614 1097504.438 2264235.895 270788.0873 18464722.8 14297077.56 0 0 0 0 0 16250230.22 3550876.709 3616009.041 1284257.935 2785154.163 0 694242.259 621151.7909 3626730.34 3043856.654 1043193.438 875139.3946 2091078.689 1341445.624 2536022.021 3405042.815 881546.8205 3433970.994 3087872.093 1883695.225 1636547.439 3686657.031 3152865.733 1195901.037 622816.09 2301273.011 0 844801.0799 1724537.526 1918686.925 1775912.405 1003048.812 668784.5076 2504480.039 1648243.972 1139559.932 4740031.896 0 743716.2477 0 1943884.238 15284060.99 15705350.18 0 0 0 0 0 0 5266578.99 5369039.95 1582402.227 851567.6873 872038.798 885630.2325 1219217.576 794499.096 18143659.29 21544853 1853048.81 951165.4212 2546649.765 1333564.278 0 0 0 1084121.911 1276296.945 5606729.573 6639871.304 1478655.046 1667520.653 2090993.436 1226109.754 1440716.593 2326025.688 1702176.838 1375022.971 2897808.779 1451830.969 1901917.231 1417959.514 1719987.345 1008960.22 984386.0058 644701.0227 4299218.612 4233065.21 0 0 0 0 C16746;C17882 Discodermolide;Peiminoside M+NH4;M+NH4 Multiple NA;NA 611.4261 25.5 4;4 611.5425_26.4 8315853.845 12331828.84 9425127.103 11391235.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4842858.915 12558880.15 7621423.494 8413080.741 9641515.649 10688066.09 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10066960.72 11837431.58 13183153.9 13638031.33 11237135.43 12521887.66 0 0 0 0 2279674.44 0 0 0 2224380.979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11833027.52 14351323.39 10743333 13892977.18 7406905.756 9403741.569 0 0 0 0 1763263.394 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10025454.26 8182775.887 14018472 7936768.11 - - - - - 611.5425 26.4 4 611.595_23.6 0 0 0 0 0 0 0 80881.53788 40717.13463 73908.44494 0 0 105907.3509 153987.4243 443889.1726 32475.33601 36382.11261 41396.14409 49998.52661 72463.29881 729179.0071 110838.0026 0 263959.2664 0 0 176393.2789 207265.3602 0 0 209271.1602 0 0 308652.7242 68446.39006 0 371067.881 89212.44153 26016.36658 159268.3544 81044.23783 0 67547.42859 0 0 0 0 0 0 0 0 0 0 0 402063.6076 279854.0496 0 271127.11 454375.7881 999758.2106 285775.9929 234206.0982 277871.7783 0 448004.4656 489556.4145 508824.2966 302150.4808 248248.9871 417207.7741 564605.5941 393411.9909 0 0 525114.7924 298272.6305 387722.4117 278716.2475 231548.1947 291115.2496 413617.572 280412.2918 429147.5907 298280.0207 442493.8138 614164.7937 405391.7428 196652.3741 380951.8778 0 393775.2462 334057.2613 0 0 0 0 0 0 0 0 0 0 368124.6776 136521.9438 0 486959.2893 0 0 912791.9981 0 0 958805.9996 616515.4077 0 546290.3911 0 281986.967 0 0 2529106.031 0 0 0 0 1823854.828 870063.2224 2155052.573 941483.7278 912385.292 0 773383.9915 1747597.425 1046959.558 1149690.753 0 1631263.677 0 506952.9385 1002970.877 1346243.5 0 0 0 0 0 0 0 0 0 0 0 0 1367745.921 123904.1086 2849959.211 0 0 0 167495.9315 646866.8632 0 0 0 0 1301029.617 0 743017.7593 0 0 0 0 0 0 1062489.379 0 0 1723698.478 631942.7999 2452909.903 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 611.595 23.6 4 611.6682_78.4 3340606.3 0 0 0 1048041.314 1253435.642 457232.0928 182146.1563 522805.0946 719306.8303 1136938.685 1076534.956 978346.1367 555901.839 603471.1983 2005322.928 425599.1429 630428.8866 816621.0203 1044455.176 1101737.835 1544759.707 1562749.473 739407.0454 1075526.714 1442004.261 776814.6887 663152.9422 1249868.534 692393.151 1208620.611 436264.7816 1379007.569 1482427.115 937502.2238 788244.3393 1316075.9 1357202.898 573592.2644 1052599.615 1265683.225 2055480.888 774504.8113 2400235.438 952877.2211 831280.7724 0 0 0 0 0 0 0 0 733241.4254 2599266.678 922965.2397 736751.2716 571687.4769 1108182.471 878992.2042 804149.0394 1523118.821 896547.8157 1256881.634 657970.4294 538047.9648 1287749.282 895212.5713 1719258.685 799329.8242 530010.268 216150.8975 226577.1117 1257855.331 946010.3472 939761.247 778988.8792 478577.3028 848113.2134 1199784.07 522774.3559 1053382.861 1692733.151 951274.0532 1778217.155 997785.7191 809209.2864 825525.0027 1383454.8 768573.1215 1008065.365 810816.4004 671719.8676 0 0 0 0 0 0 0 1596794.916 818998.8229 164789.688 1609613.75 709844.259 762998.7489 318740.1625 482184.5607 1298267.503 2177675.621 414325.7869 1333645.797 831985.4586 737521.1025 952405.6762 588955.4572 690710.4651 755016.889 1022364.745 0 0 1507547.217 1514464.113 1970354.7 1799866.352 765775.4345 903997.7778 3488688.329 1873100.694 996631.8773 1323346.205 1044870.863 459237.6396 2146999.839 605432.5822 696410.894 865373.8438 1761175.742 584421.4881 569450.8705 727688.2424 0 0 0 0 0 0 0 1472561.464 455767.7679 485671.9609 424382.2206 1268555.795 995814.8754 957688.8565 968272.6883 1000946.673 659102.2312 1081716.893 1084052.04 1661349.68 1109331.908 2658926.834 0 858548.1396 844537.5139 0 1099427.159 964269.2097 815099.2141 1142413.936 389265.138 840147.6849 1710077.092 1558613.528 1147111.348 706771.3117 2282804.511 970508.4072 948291.9675 1099581.209 930046.7245 1206710.03 1298428.997 479012.5815 967972.337 0 0 0 547565.2445 - - - - - 611.6682 78.4 4 611.7629_24.6 0 0 0 0 1082312.307 0 305516.2534 267922.2246 568545.7893 574811.1764 730230.1809 986811.0574 1332900.145 1181910.733 738147.4077 1010906.075 383689.5677 641516.1498 1237481.829 459898.0801 451252.5422 949437.5014 0 620745.6306 0 0 373855.6608 1630998.511 204784.7471 12823909.1 1257006.643 621536.3977 937189.3147 676099.6666 1421375.956 10968093.12 808062.5473 540804.097 416477.9034 1014485.516 662631.7124 300143.3376 473447.6025 676360.0703 0 2280295.746 0 0 0 0 0 0 0 0 2738376.932 0 0 486926.2162 2217736.365 326372.9491 463666.8964 741929.9869 2712554.451 0 0 2457582.491 2175567.046 2922699.85 2552261.764 0 1702266.792 1671313.927 0 0 2675968.316 2803344.649 5555396.3 0 923190.2417 0 4645396.142 0 4082062.388 1295914.665 1824610.882 1152512.989 2776474.432 0 1453313.22 771266.5781 0 1649530.777 0 0 0 0 0 0 0 0 0 0 1221180.839 1509293.589 751164.2355 0 2189709.312 3656244.104 4454222.69 2064913.164 0 0 782721.6035 1483370.527 2180525.534 1278975.913 4042718.328 4292310.624 1306735.326 2650266.887 0 0 2436031.934 1040927.985 1958394.673 387013.6021 296788.4383 871962.4303 2805991.62 309909.5641 593963.25 1345928.503 1625449.39 2018595.287 0 820677.4143 792538.2056 509697.138 0 1930772.633 0 0 0 0 0 847687.5123 0 0 0 0 952736.2777 613271.5117 606231.5222 550987.5822 903046.2919 700086.2018 8788690.185 9857466.563 1062962.95 874022.2666 1050840.976 704265.1386 0 5926111.279 0 882662.1755 862620.4759 0 0 884885.4005 665985.5421 1103305.646 712479.5106 860025.4078 693431.049 1261409.33 654366.8747 1421937.638 915464.2502 1389319.383 851388.1739 1048838.067 843956.2778 534303.5542 553726.9164 806035.4354 0 0 0 0 0 - - - - - 611.7629 24.6 4 611.8516_69.5 1101098.984 0 895415.3153 0 156772.1644 646919.5882 0 0 0 0 0 0 587198.749 997509.5841 0 514235.8277 0 1227807.436 0 2096443.301 1844746.059 0 421605.9809 0 667937.2531 1034855.617 0 0 0 0 0 0 0 0 0 0 0 0 0 1133524.552 0 0 0 0 1039129.521 422080.4112 2000692.315 0 0 0 1256825.234 0 632791.9832 0 330733.4075 0 0 0 1199819.54 1025906.476 417353.6934 677962.8226 288781.6343 0 765546.0149 0 0 512415.3682 0 0 0 0 0 0 0 0 0 405662.6842 687000.1669 389163.4957 0 1008287.981 0 0 661167.9253 768905.4481 0 522675.7821 0 409257.4744 0 0 0 720238.2873 0 0 4377947.136 0 0 0 589845.8625 574709.7888 413277.0268 0 730009.6847 370303.3157 408848.4158 0 0 0 472667.0056 0 0 0 0 0 1155786.385 0 0 0 0 0 1131563.403 487538.8994 0 0 0 0 0 333926.4203 1850133.741 380928.5491 0 0 0 0 0 0 0 0 724994.8426 728794.7184 597138.4394 0 0 0 850094.4403 0 297593.2667 187980.4346 0 0 0 0 0 0 0 0 265170.0813 0 1347206.666 0 0 0 0 1333711.009 1165397.935 0 316791.1637 0 1057731.872 1152427.162 0 1319589.728 0 0 0 0 0 0 0 2775058.471 0 0 272147.4924 327169.5116 326869.7426 0 0 0 871884.4742 - - - - - 611.8516 69.5 4 611.9149_27.4 0 0 0 0 0 0 710179.3967 493288.1113 512053.4274 528957.2442 458105.2921 763652.8376 772266.3261 588851.5259 927120.5481 836239.2034 441316.2153 311314.8233 792969.1505 630824.218 609461.3964 942007.0952 0 743975.4111 0 0 528266.6256 793072.5133 4418692.497 4387067.586 355341.8213 667903.7572 445361.4056 502688.3192 467514.6986 6018130.381 722991.7884 1057828.414 669837.6346 844670.5361 341226.6223 0 413410.0667 332542.9342 0 0 0 0 0 0 0 0 0 0 374218.6649 321954.9281 1657734.392 993112.1391 414521.4001 915955.187 471882.5827 300711.6557 853336.445 0 786806.3942 413318.2528 695631.2637 1943504.561 247348.1839 0 1159858.206 0 0 0 682927.4752 319178.455 843122.653 4282233.41 1523437.662 3236466.182 581836.3696 4996026.749 898341.067 2282836.927 568670.6006 0 327376.3812 1115884.737 1104229.382 497329.5806 782092.0871 0 0 0 0 0 0 0 0 0 0 0 720375.8912 0 2794788.769 270970.5037 224663.0469 1955188.115 1760077.889 3597298.233 665968.5442 705924.8636 1072904.533 1145348.015 1403156.013 1190817.779 1363147.68 1810709.595 1183731.881 1273925.697 0 0 1731507.626 1228752.685 1082852.823 990320.0362 573892.3822 2604867.861 905247.6458 172622.046 0 537114.9165 2139291.711 942599.9988 0 1355794.048 164592.7848 1248872.65 1086580.831 1694072.599 0 0 0 0 0 0 0 0 0 718098.4616 510769.5951 814568.0808 650843.1957 985725.7077 682239.786 542709.2784 7583434.116 4968095.287 966599.3327 984481.682 882102.941 646351.5154 0 613854.4609 1102326.891 619938.037 881079.8389 0 0 733915.6557 586473.6954 945809.4109 600417.8417 652880.054 781487.9542 715031.4919 654256.9972 1141950.094 376094.4739 774107.1334 669831.461 664468.5474 508455.7386 635034.8281 471715.4455 0 0 0 0 0 0 - - - - - 611.9149 27.4 4 611.9273_24 0 0 0 0 0 0 0 123157.2649 126972.5809 127584.2468 21153.73646 35098.96876 160489.6994 190210.8951 42388.4074 106194.5585 125286.912 72777.12181 167373.8172 139771.4084 122303.6994 263371.8753 0 177347.9403 0 0 30420.51987 544559.2463 107810.67 10730253.05 286323.5031 311052.0778 0 78688.08198 356923.7869 11183550.09 352944.0154 106876.9454 45259.52647 278245.7899 638948.6916 414982.2697 127619.5427 22199.29597 0 0 0 0 0 0 0 0 0 0 268844.5517 524620.8744 0 0 418449.82 1481780.478 493281.3552 0 889564.0564 0 936320.2443 3148607.24 697771.4501 91074.75569 1171422.377 485334.3804 1701714.491 1470467.764 0 0 680093.8903 230055.1565 709488.7789 1908393.637 659952.3058 693489.1339 1477136.485 754850.2826 1208448.805 963502.9607 1066975.479 2219091.945 739102.49 443278.3359 2151070.333 309700.788 511209.1159 1466028.556 0 0 0 0 0 0 0 0 0 0 1744518.184 281941.5903 133210.7064 1030999.87 597179.9054 1256680.622 1496640.38 2518818.111 648047.8765 0 810319.9206 942311.4412 1624470.035 0 913589.976 2615310.365 561076.7093 0 0 0 408005.4069 527058.3844 614223.8595 826576.7963 0 615871.538 600584.2324 0 676517.2665 310608.5705 1716657.319 1573158.307 1357960.991 0 0 0 724683.9638 924441.6786 0 0 0 0 0 0 0 0 0 0 145728.5208 151766.2431 163560.1348 165281.849 200983.2284 162583.971 9968911.541 10796705.27 308735.727 131932.2144 190920.6421 152293.1158 0 150431.5842 295069.2206 467960.1919 411225.4665 0 0 461835.2969 282940.2788 360428.0762 228361.1063 203962.2331 264224.5758 641417.6792 287865.4301 677887.8409 295612.1851 264518.9169 230369.5953 285790.9755 242109.9898 117817.9089 0 0 0 0 0 0 0 - - - - - 611.9273 24 4 612.0851_24.9 0 0 0 0 0 0 0 71294.20292 0 0 348094.8102 793676.4247 108430.722 0 0 0 0 128779.2637 433917.4962 0 0 0 0 0 0 0 0 209637.51 0 4970395.652 0 645234.396 0 224528.5342 0 3987343.49 0 342391.7101 0 826236.7692 257352.8226 1630359.473 0 137124.4801 0 0 0 0 0 0 0 0 0 0 1221071.93 0 0 0 0 166479.0591 0 299196.0738 0 0 0 578378.3186 637166.5994 1021673.511 0 0 720271.1155 0 0 2467230.21 0 820283.4326 0 0 0 3155637.506 0 0 0 0 538955.9811 0 147958.4887 0 0 0 3333863.474 0 0 0 0 0 0 0 0 0 0 0 0 0 663189.6697 0 0 1316011.274 0 0 0 0 0 0 807741.7639 0 0 377026.8173 0 0 0 0 0 0 0 0 0 0 318016.6952 0 0 1073291.727 0 0 428192.7231 0 770066.3799 58892.75207 0 0 0 0 0 0 0 0 0 0 0 0 960122.8694 0 0 0 420894.4225 0 4305559.888 4554111.72 411197.1939 0 190977.8064 0 0 0 450693.0678 0 0 0 0 166112.4473 0 0 0 241404.7725 339175.8312 316025.3332 315493.966 233713.911 0 209221.0318 151385.2739 0 0 0 0 0 0 0 0 0 0 - - - - - 612.0851 24.9 4 612.0982_24.6 0 0 0 0 0 0 292500.8332 507258.1864 552538.2663 776554.5628 884418.5526 855240.9678 1133571.768 937266.6299 1090472.589 1003825.535 606112.5082 385722.5653 1243286.583 851527.6258 0 1568643.766 0 880645.0407 0 0 401696.1249 1492055.743 618270.7808 4673518.244 1067031.43 897260.5271 0 631770.3262 1203197.274 4479742.305 1138152.588 473521.0989 501874.872 522503.1745 1071086.021 502188.7869 732837.6968 686105.4594 0 0 0 0 0 0 0 0 0 0 1139680.848 942310.6591 0 611517.2339 2637489.897 497266.4524 936890.7514 206742.7959 1141094.171 0 1049491.38 1751557.281 1440017.805 319002.9111 1306891.848 827565.1761 1524987.847 1462183.337 0 0 951722.6123 883767.1624 2209908.689 0 1789907.547 346560.0388 610357.9568 1348673.651 1427767.727 1034817.151 1314022.359 1559867.168 1656195.831 704381.0736 2095878.668 636298.9832 0 1775570.005 0 0 0 0 0 0 0 0 0 0 412705.9402 0 0 0 1412641.674 1551181.59 3612182.531 999899.5822 0 0 0 0 1954936.827 1571619.997 0 2294776.956 1644348.71 1611136.654 0 0 1419130.887 894894.9326 1291585.539 0 975083.0589 1202421.918 1667611.378 1175079.351 1364723.52 713689.7504 831636.755 2075969.957 606048.5742 0 1009706.961 0 376195.8832 818723.6538 0 0 0 0 0 0 0 0 0 0 883436.8735 742035.0585 726544.7159 635797.7714 711305.3425 624848.6009 4156038.828 4189986.963 907166.4511 577598.2799 907161.1331 1109854.658 0 0 2765928.613 684038.0605 1324509.412 0 0 835037.8622 683672.7541 1296052.941 807983.5053 821686.3826 595262.0526 944610.7693 743720.6634 1055875.622 0 886590.863 978930.9608 1102145.384 950079.5252 473315.9753 588743.7055 0 0 0 0 0 0 C03187;C03319;C03442;C06018;C07277;C11912;C20156;C20415;C20682 dTDP-6-deoxy-beta-L-talose;dTDP-beta-L-pneumose;dTDP-L-rhamnose;dTDP-6-deoxy-L-mannose;dTDP-6-deoxy-beta-L-mannose;dTDP-beta-L-rhamnose;dTDP-L-dihydrostreptose;dTDP-4-acetamido-46-dideoxy-D-glucose;dTDP-4-acetamido-46-dideoxy-alpha-D-glucose;dTDP-N-acetylviosamine;dTDP-D-fucose;dTDP-alpha-D-fucopyranose;dTDP-6-deoxy-D-allose;dTDP-6-deoxy-alpha-D-allose;dTDP-3-acetamido-36-dideoxy-alpha-D-galactopyranose;dTDP-4-acetamido-46-dideoxy-alpha-D-galactose;dTDP-Fuc4NAc;dTDP-alpha-D-fucofuranose M+ACN+Na;M+ACN+Na;M+ACN+Na;M+Na;M+ACN+Na;M+ACN+Na;M+Na;M+Na;M+ACN+Na Multiple NA;InChIKey=ZOSQFDVXNQFKBY-CZRCVJRHSA-N;NA;NA;NA;NA;NA;NA;NA 612.0982 24.6 4;4;4;4;4;4;4;4;4 612.1788_27.7 8691139.675 3678020.348 3761615.038 0 6120836.873 7135454.945 5346892.965 6595722.846 8328773.637 7938831.976 10902449.48 5847640.499 6209252.7 16170843.52 5945227.366 9786190.505 12991133.71 8929088.516 9157892.396 9037799.699 17594096.74 10137299.36 14810711.13 8569945.787 22228833.3 24381782.27 10911551.27 10321385.65 14167520.65 4264943.557 14454430.87 15488344.73 9920146.78 15134149.93 6478654.038 4347525.638 10604438.33 10163605.17 12063870.75 9350301.689 17028297.59 22056745 19593285.99 20485527.14 7358299.178 7977820.589 9449540.117 10351071.92 23998125.13 1877776.764 0 0 5220393.963 2599044.003 4733069.142 6308784.398 7831307.367 5535466.901 5956742.332 6565447.338 9230590.85 12411182.33 10014948.62 17305390.86 6707230.004 9881258.706 10232696.77 9905618.221 16565136.15 19046154.13 11362347.22 17498671.04 19867151.98 28755561.64 9135465.163 13434410.55 12519109.33 7267899.553 13290530.15 9398213.167 12987957.23 11793222.44 6838396.867 14784485.68 10955907.41 16761852.32 12384134.1 15857630.46 24068316.67 18050649.21 18037952.39 15677524.83 14463157.21 20157764.88 4508068.136 5968367.358 18953163.55 5651602.354 0 0 3164795.659 759973.2979 9889532.418 7514799.606 15563352.23 12963394.59 11753702.22 9444883.009 9884925.808 13603363.63 17875201.93 12191901.86 13133755.02 18227905.5 8831181.957 17480379.31 10801902.19 7152993.37 7735606.194 15211346.99 5586085.007 13434942.26 12268576.37 24837678.58 17993278.22 19783365.25 20761157.03 12812716.26 14030239.55 11006180.92 10703884.74 17565218.69 13674928.74 15918741.15 11692042.62 16926567.06 19234751.4 8841035.215 22880700.94 14369650.48 13266149.62 11631421.89 1790903.763 1905780.146 20104154.48 5481744.384 0 0 10119075.32 7744179.688 6513505.04 13778005.67 6275141.939 12664059.88 9805038.263 9597207.866 2297818.949 3449797.733 7382539.654 13737572.64 10152386.06 14749771.7 7980359.713 9437560.038 6068130.388 14264131.4 8978139.327 19444737.39 22895046.74 10786771.88 17151399.26 7586902.88 10198007.75 6139035.59 12501808.89 17244670.42 16251203.92 8162030.476 15298324.57 7063400.041 13090936.61 5787003.399 10292135.61 14916364.25 15675253.06 15900701.03 13693507.55 6120367.598 4941382.278 26449864.73 13873298.49 - - - - - 612.1788 27.7 4 612.261_26.8 0 0 0 0 0 0 0 0 117018.1246 0 0 65044.90612 0 0 0 0 0 0 0 22913.83506 0 0 0 0 0 0 0 0 0 6349912.982 0 0 0 0 0 8195807.168 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 673180.1258 1276754.947 0 778259.2181 0 445793.5828 0 522412.4122 658112.8907 0 0 1288823.64 0 695583.9386 1310096.368 0 1206592.331 3424024.783 0 0 0 923970.2064 1130490.732 0 576731.0011 456125.5455 869786.1351 0 0 645433.5009 502759.5792 196713.0758 570869.6964 614532.3435 619763.3733 0 0 507628.7377 0 0 0 0 0 0 0 8094923.217 393877.7773 0 286257.5202 0 1124566.201 0 843855.3534 1032963.292 1530282.441 864280.1448 0 0 0 0 164406.6695 369098.1282 0 623009.939 410625.6033 835903.5513 0 0 0 0 934911.2614 451850.7132 353228.2471 503007.0021 562062.5079 0 0 630421.0277 0 642196.691 0 0 0 186581.6347 1088579.037 278561.7853 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5603085.911 10759486.61 0 0 0 91256.19634 0 0 0 142027.2126 0 0 0 0 0 322131.7721 125131.6552 0 73068.70981 131405.7439 0 254714.7464 0 0 0 243380.0214 0 0 0 0 0 0 0 0 0 C03755;C12430;C12433 3-Deoxydihydrostreptomycin;13-Dihydrodaunorubicin;(13S)-13-Dihydrodaunorubicin;Daunorubicinol;13-Dihydrodaunorubicin M+2Na-H;M+2ACN+H;M+2ACN+H Multiple NA;NA;NA 612.261 26.8 4;4;4 612.3_30.7 0 0 0 0 2129093.785 797583.9682 327827.8632 763015.6267 265451.2666 682110.2817 635102.2609 145796.6526 595563.2875 659306.5368 473161.9296 1074610.644 493369.2375 1317495.845 614297.1129 229655.6253 746254.1989 2081736.818 1248965.584 381697.6055 587087.3754 375261.8478 259120.306 2869752.489 91635.33062 0 727502.0792 720422.6328 1141875.886 648187.4357 973575.685 0 657715.1577 1201782.751 792079.8652 1316467.863 384489.1817 669358.0181 478078.2431 665979.2171 543356.4077 990349.3089 0 0 0 0 0 0 0 793168.157 224906.4609 913795.4372 0 0 0 779779.1899 244528.7774 0 0 1806059.624 0 0 470556.4691 1226111.61 553799.7298 1853137.158 633424.6059 0 381318.4646 309737.5337 501239.6251 299523.9357 4077609.701 752715.4392 1882262.615 579544.6419 220285.4221 910164.0377 796366.7488 0 235598.5461 0 3386229.273 882531.2062 599502.5376 1064392.098 0 0 42348.89162 0 0 0 0 323251.3074 0 0 301545.6507 0 458006.4816 0 0 653844.5943 1329207.931 2047051.214 0 370137.9945 0 0 0 0 4360981.733 569860.7303 0 0 0 0 874991.4924 0 556611.2746 3183963.649 643462.3217 734847.8652 784029.2732 0 0 423719.6477 0 471004.2163 0 0 1230769.599 1338902.437 1000878.509 487672.2054 3079440.436 1455160.179 0 0 0 0 647523.1496 0 0 0 288333.5853 484643.2673 569427.0039 470283.9632 851963.5178 0 760476.3701 339756.6527 0 0 686352.4904 0 1095840.433 104966.7129 0 2253000.927 0 0 0 0 298942.8149 4424818.436 1082739.52 2912458.02 171007.799 0 351435.2789 99750.5888 852265.7806 0 712949.2529 164301.8135 0 198378.131 382204.5115 1689756.063 582824.3874 0 0 0 0 0 0 - - - - - 612.3 30.7 4 612.3672_26.7 5129200.86 0 0 0 789944.0798 0 1845328.279 4600288.306 1597308.211 4174290.982 2570475.72 3297918.708 4257433.018 2621125.474 1818210.256 2337230.937 1832893.742 4731968.345 714558.271 2145695.465 2194398.147 0 3616605.255 1876549.927 0 0 3111111.327 0 3266689.094 0 932351.931 2039298.685 2487283.703 1057426.502 4005942.352 0 3991932.913 2371901.479 2594299.771 1746402.774 2022802.14 2493885.587 7345011.969 1677250.462 1425429.443 571662.9549 0 0 6572826.754 0 0 7271437.985 1405085.926 1321293.696 0 1836132.261 2586603.067 1492765.718 2105867.005 3690600.488 1549287.576 1936401.224 3183101.626 1760465.863 2504730.568 988051.866 2605326.904 1252673.37 2125085.492 2384272.485 2442483.261 2851457.359 1099421.56 1038372.469 4134454.961 840743.9349 498153.4683 4002854.685 1179378.995 2789954.898 1570351.847 3155560.238 6029240.765 2241997.386 1747368.762 2624925.173 1515253.634 6190463.693 3449148.032 3930693.195 4219381.512 3409636.324 2708502.385 2470672.577 10660273.68 6078143.287 0 0 6522381.578 0 655013.7297 360430.9767 2242928.079 1790104.468 2535321.678 2382043.757 321511.8644 3251694.844 2963130.328 1340312.226 2829978.605 1373248.672 2641313.114 2940599.532 1749073.578 1483457.594 2123219.109 2628136.041 2151527.075 1444069.666 843286.9397 835553.0838 1962001.161 1673122.416 2706097.665 2696433.084 2413866.238 1680993.326 1099844.044 2412777.561 3421946.89 2852885.667 2355916.517 3565756.455 5557453.371 2337758.973 8438976.46 2728188.471 6082037.295 7964677.352 1631493.074 2837247.691 7454110.357 0 0 0 5144609.49 0 2919182.673 3104641.903 2592246.7 2720026.597 1710650.755 2963385.655 2219911.909 2243239.707 0 0 2002124.676 1932326.324 1952515.641 1577789.733 1897193.355 9403042.453 2178603.919 1841656.389 2338345.896 2566397.87 2825187.556 1632135.019 2554951.421 1338945.876 2076732.131 4391514.766 935675.8675 5948929.026 1517440.062 2932563.733 8246828.134 4557894.919 1181757.342 2565008.407 5119381.431 4787969.869 1986155.824 2864758.995 1737618.413 0 0 1929606.123 1626305.147 C13902;C20532 1-Palmitoyl-2-(5-keto-8-oxo-6-octenoyl)-sn-glycero-3-phosphatidylcholine;2021-Diprenylterpendole I M+H-2H2O;M+Na Multiple NA;NA 612.3672 26.7 4;4 612.421_26.3 0 0 0 0 0 0 1237664.119 1492689.49 2521901.718 1540719.373 2054407.547 2822805.577 2064309.27 2091160.44 2774617.693 2011412.03 1570733.241 2416133.287 3164098.788 1579411.613 2032908.206 3115078.782 0 2881502.6 0 0 2140988.224 3940143.193 1387826.704 17538457.29 2852346.904 2184297.065 0 2098893.727 2051518.246 17000551.38 1916477.505 1883600.384 2442135.78 2669137.754 1764300.832 1569403.014 4362027.404 1609585.43 0 0 0 0 0 0 0 0 0 0 4113430.485 2036637.822 0 1273467.371 1805950.439 1265782.34 856407.9474 964285.4999 2650989.727 1929264.858 3589399.281 2104298.928 1050432.328 0 4058739.445 3262789.549 3866652.402 3836718.199 0 0 7268378.242 2614814.256 4062911.898 8333844.702 1639586.769 4551063.277 2919964.036 5799031.723 11643372.2 5570150.2 1514784.168 2867911.783 1936847.905 5953262.517 3183411.32 10597714.76 3991183.875 1318543.505 0 0 0 0 0 0 0 0 0 0 0 4224750.698 3657992.776 1714342.211 3970347.477 6725858.18 4485187.49 3297578.443 3556918.778 923850.9393 2120346.36 3462437.547 6224944.502 3419433.342 265222.5696 4138589.092 1213749.307 1462557.685 0 0 2088888.218 2099606.095 0 2725488.552 1549592.069 2226851.219 5377064.903 0 6058613.866 2418640.95 5986982.744 4220272.45 0 4791796.311 0 5535366.842 7059841.388 6393380.308 0 0 0 0 0 0 0 0 0 0 2268050.581 1862816.43 1598325.129 2689127.224 2062560.188 1468696.128 14374644.68 16422917.9 2303465.063 1472490.847 2464819.222 1649077.694 0 0 1387557.666 2184245.128 1957136.096 0 0 2595843.157 2310408.986 3480935.637 1438303.163 2079040.754 2359522.596 4626291.464 2256527.303 4271572.058 6852099.218 3275301.907 2368438.028 3244630.204 2550387.129 2460569.444 1932204.333 0 0 0 0 0 0 C03855 Cholesteryl-beta-D-glucoside M+ACN+Na Unique NA 612.421 26.3 4 612.506_56.2 0 2458634 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3215338.112 2410654.291 3806945.99 3157457.802 2704986.408 3328396.257 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2059862.771 2479229.678 3297133.098 2163665.513 2401338.492 4884672.797 0 0 0 0 0 0 0 0 0 0 0 2259419.238 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6013824.994 0 0 0 0 0 0 2491782.625 2280983.075 1979963.892 2224180.694 3778474.365 3288997.849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3252100.98 0 2418560.246 0 - - - - - 612.506 56.2 4 612.5187_25.1 8486788.467 11241723.08 9767895.941 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9615781.892 8730099.282 4876669.969 11227375.5 8648728.194 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5266299.127 5086476.48 6678473.608 9889582.993 9453799.07 10526162.23 1421756.03 1503164.205 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1213412.3 0 0 0 8838951.613 5532162.604 11893293.1 10332335.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3401705.103 3064730.01 7754853.194 11343627.74 C15895 34-Dihydrospheroidene;Methoxyneurosporene M+ACN+H Unique NA 612.5187 25.1 4 612.5579_53 33889679.25 36778281.77 31808803.34 35250052.95 34764491.12 35718959.72 31927816.23 25574343.73 26037420.78 34475440.94 33126711.26 31731557.33 24756365.22 39656198.52 31375427.55 34546492.85 32123308.96 24215660.18 29213020.2 27993660.02 25209002.67 38204596.05 20668253.98 25156579.88 37651219.25 38007190.58 22844027.27 31593876.97 34120946.3 33979837.21 31020342.49 30243326.35 33062299.25 29204773.15 35485732.77 30552760.56 29443801.84 34386339.33 26401242.41 28208939.44 31727466.19 30951598.19 38620676.35 38286742.43 36053779.27 30773646.48 21422384.81 20729472.9 29462934.29 36971173.21 30879726.29 46326407.91 25713209.69 22936476.3 30974966.14 27685992.12 33671908.88 32728193.04 28839416.17 27316380.2 35438656.13 30812051.33 41538752.29 28962254.35 27405697.34 26561317.89 26583416.22 28312711.86 31857555.04 28580112.8 28417346.06 40012013.82 17634393.26 20438878.22 32146103.4 40407299.19 31976279.96 25972584.31 28780974.36 28920939.85 32914132.39 29335133.31 30036695.77 32660519.28 31012688.4 35945179.43 27815210.75 32997137.14 29455995.26 31117078.21 27349292.65 29451290.53 33782640.13 33356610.39 31580596.96 27954457.79 32484462.26 32449114.36 35470720.02 37193569.09 19207382.97 18018575.82 35395577.23 28524124.9 28355126.02 27982196.44 30298802.8 35394521.47 38537919.42 28316636.75 35381994.6 23843434.7 45362979.59 29905128.4 28982013.47 28557792.32 35110276.28 37716914.68 28708242.05 31492426.59 17632470.82 17133279.71 28081774.69 32960170.58 27622099.4 29138106.78 27354960.21 29555876.53 44849556.95 29313425.95 36571664.16 27265530.59 31140642.78 26926682.6 35233713.41 28298333.81 28096276.06 29187600.14 31967214.25 30499958.14 27664677.13 31205276.67 42366805.67 35412009.99 29617182.49 26014233.38 28234304.33 33101491.25 19664658.32 21937113.62 30315752.06 25003315.69 25676689.18 24850804.32 32269487.11 33910779.31 35469853.65 41020859.36 25966830.34 27924420.57 39680945.47 38323653.58 39671213.69 29498025.64 31228809.5 30633500.76 29365724.76 23680780.39 19650398.04 36595216.28 29424703.68 28652967.75 21721250.9 31798958.06 33965191.02 41262160.4 35204091.46 25644144.07 43095634.5 32682071.16 30161834.05 28844335.04 30851876.75 29411586.09 35593550.07 30413550.24 30908162.69 35191738.23 34580542.95 24056040.78 33499227.41 C13861 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol M+NH4 Unique InChIKey=YEJYLHKQOBOSCP-OZKTZCCCSA-N 612.5579 53 4 612.5898_24.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186800.9188 0 0 0 0 0 0 156020.3236 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380890.945 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149349.5892 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116790.1867 276165.4399 0 0 0 0 448228.4264 0 152473.541 534336.5111 0 0 0 0 0 0 0 0 242559.9734 0 0 0 0 0 0 0 0 0 - - - - - 612.5898 24.8 4 612.6046_55.7 3366727.515 3623703.672 0 0 0 0 0 5322422.661 5447931.8 5669749.045 5770008.71 5384840.668 5335785.053 0 0 5876316.598 0 4936103.253 5448167.264 5261061.807 4892587.935 6102954.842 4298216.774 5395410.325 0 0 5051442.106 0 10684784.79 6513271.259 5273711.925 5271612.104 0 5694336.579 0 5911338.132 5228212.367 0 5096017.875 5090507.405 5961328.579 5487768.882 6216892.81 0 0 5776177.39 0 3670642.259 0 0 3266210.851 0 0 4178958.031 6119006.446 5394085.451 0 5340301.363 7836123.387 5383318.254 0 5971593.299 7080515.996 7830355.832 4914063.362 4477955.234 4945577.316 7382981.013 4637514.532 6283492.118 4937675.109 0 3442326.74 3484835.212 4976493.146 6200691.078 5813299.764 5278618.355 5537197.355 5897908.095 6105883.616 5985683.415 5744154.396 6007410.845 5882813.353 5913240.021 5881529.274 5223577.429 5232838.627 5898785.909 5353571.2 5934867.88 0 0 0 2703333.945 0 0 0 0 4223039.794 3777363.39 6138600.639 5408290.925 5309178.429 5436771.816 5272507.883 6885041.567 6731741.142 4752713.847 5986499.484 5320714.902 0 6140061.374 5082642.078 5664165.477 0 10330977.12 5701719.521 5677419.051 3824547.15 3969876.933 6570672.275 5472761.751 5227704.469 5750266.983 5596613.572 5659349.103 0 5663798.571 5986011.148 5410814.89 6145090.008 5254097.492 10522445.35 5588136.126 5314707.39 5308817.035 5659392.382 5545966.39 5205390.973 0 0 0 2818859.078 0 0 0 4036792.725 4085706.324 6734992.166 5093734.635 5140400.126 5514474.526 6236574.255 6316671.107 0 0 5446985.562 5983513.688 6810689.296 7496874.568 0 6010242.915 6261749.399 5888389.533 6263635.161 0 3832695.957 6498198.888 6032118.072 5217588.246 4086924.627 5630947.41 6153562.813 6599493.865 5925034.347 5883130.338 7402788.813 5370259.213 5215352.053 5322169.341 8651583.904 5527348.263 6007367.391 0 0 2858631.684 0 0 4285334.807 - - - - - 612.6046 55.7 4 612.7098_23.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251821.0805 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 569928.7867 0 0 0 0 0 0 0 0 235413.9346 0 0 216305.3238 0 0 0 0 0 0 233326.1633 0 0 0 0 0 340402.4707 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284246.2836 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220740.8166 0 625456.4077 0 0 0 0 1321681.125 0 0 0 0 0 0 0 0 0 0 0 0 303524.6296 0 0 0 0 0 0 0 0 0 0 0 2595513.54 0 5461002.511 186391.5697 0 0 0 0 0 0 0 0 624655.4152 0 0 0 0 187136.4217 0 0 0 0 0 0 0 0 0 0 0 - - - - - 612.7098 23.3 4 612.7559_53.6 4347839.506 830665.4718 3695961.416 3243588.973 9503999.675 9318732.885 9732752.13 12234801.16 9933203.768 16985971.18 18607271.01 16508043.09 12659923.82 17306539.49 10593706.54 11258465.47 8150869.879 8503353.424 12645752.46 15235106.2 18107814 12787705.86 6110064.821 10914181.51 9272815.838 8510171.31 7079798.711 17526633.79 13817001.01 19332568.47 9560807.868 13607833.51 7855598.397 8377491.131 11219078.1 24595486.05 18801155.95 10023770.73 10082229.51 11928889.99 9657808.173 9412051.552 12089904.74 12419138.01 8847171.46 9096122.57 2715735.078 2591560.928 0 0 937140.8841 1196852.253 5624017.115 5141881.545 9303839.513 12079649.5 9776779.928 14473488.04 14193959.96 22389445.75 10548712.84 9092990.673 15130173.03 13309292.09 8959939.756 9755748.62 10983432.91 12307491.46 17248722.31 12981310.06 12013927.04 10660665.42 3280793.605 4289692.741 11671096.23 16038163.9 10820516.42 14730125.34 15131962.48 11557997.36 13865140.56 15412734.8 20372055.64 12949137.33 13737598.06 14368215.93 15775362.99 9962909.86 10245937.36 12620338.56 8082020.672 16384803.48 7238973.748 7179346.589 601695.153 429582.2259 1833088.522 0 2532313.942 2245488.963 5089366.711 4814922.496 15769239.85 11216768.61 6402905.407 8535461.288 13752287.38 13413659.22 22216962.16 9643216.712 4010186.661 15239099.34 13054062.05 16515472.32 12304133.31 11350952.79 11886772.92 16834882.55 14995503.4 14043586.31 4608314.855 5087300.256 12244858.68 10075222.75 7753806.482 12555324.85 11884967.62 11951583.45 11952464.12 13770247.03 10640239.86 10852906.34 14907900.28 15298331.3 15444868.66 15500753.41 16450551.12 12333245.91 24368993.92 6418355.535 6855573.906 6493140.608 2082651.925 2561115.018 1479000.512 2061329.876 2640041.944 2897807.706 5105699.328 4917279.135 14125900.7 7497426.81 10356850.54 11043698.57 13692794.16 8856139.227 15875893.13 19837526.65 14862742.88 13153978.81 15527024.71 18372482.99 9890482.398 8046019.061 12736133.34 11500320.05 14763515.52 5194855.197 5397300.575 15527080.72 8745254.644 13104170.23 8005153.994 17206470.8 13726938.43 16305673.25 13661536.85 13262546.96 10186829.65 19067603.95 12867376.72 15612212.7 11271317.07 15523350.3 8658613.847 7720294.827 8175581.116 3026578.947 2668209.183 1810189.328 5697964.445 - - - - - 612.7559 53.6 4 612.8544_23.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1716780.925 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 67889.63111 745214.5894 0 0 1045308.144 0 468090.1259 0 0 0 0 0 1100450.897 0 1445652.51 0 0 0 0 281142.9474 0 0 0 0 1101683.987 907983.7771 0 9080918.363 0 0 0 0 0 0 1228018.472 0 0 272747.0636 0 0 0 378177.42 0 0 256944.8884 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138476.6877 0 0 0 2257001.29 0 0 0 0 0 0 0 0 2160130.705 5046989.045 394509.2162 457651.1462 0 141184.5401 185030.2762 504149.1571 226001.1417 155545.6589 208239.4704 0 0 265396.3715 0 0 0 0 0 0 0 264688.3389 0 0 0 0 288327.9718 120686.6325 0 0 0 0 476542.8276 0 138883.2985 0 0 510253.8366 242221.3477 1020851.444 0 0 845203.4893 204109.6236 0 0 - - - - - 612.8544 23.7 4 612.8992_69.1 0 0 0 0 0 392296.2423 361064.9043 228148.8105 323246.1846 322970.8972 893224.1289 194008.9022 2116604.812 443617.5033 1035461.694 183039.1505 424691.551 0 371128.441 203698.0146 296819.2263 139214.3039 159507.4053 495002.1075 0 0 0 1342840.772 274571.2509 0 0 272057.5582 0 342127.7861 474141.0043 0 223529.1384 296807.956 133743.3072 447267.8259 149030.8333 0 203061.2431 186766.6955 0 0 0 0 0 0 0 0 289651.4108 271518.5185 614499.2538 250673.3319 48368.59407 988380.6674 300235.832 446730.0537 1044176.896 1233402.73 1088893.889 749222.3161 447755.2555 78015.17894 73031.75349 88367.79261 136635.6693 104585.5753 1392860.098 466397.2497 0 307607.0213 855080.5245 330651.9014 0 87330.92754 267184.4459 420181.5261 37094.29016 267838.7555 1169047.699 431844.5086 842335.4818 955618.5305 44536.0422 623249.6252 57402.38303 251180.1011 459564.9037 162694.0479 0 0 0 0 0 0 0 0 252877.2993 210348.3508 679846.4145 1211557.615 551724.8764 351679.1099 127479.9165 556359.7861 818773.29 632509.8931 0 217103.9687 699419.1195 254833.89 377882.7424 88038.7067 205890.7656 136910.1633 128040.4407 0 115112.2588 109301.9185 231722.6575 0 474405.554 137046.1186 383270.456 501106.006 957204.1229 745870.5721 402993.2944 153533.6098 434239.3141 0 159994.9816 126126.9673 276246.4584 750043.6223 235418.6989 493971.8497 1529836.309 0 2478381.936 0 0 0 0 0 224320.9944 0 969191.9468 1261701.351 0 457296.2431 92029.47818 1140271.45 0 0 505132.6203 415301.2601 0 101041.1441 0 0 0 486578.6613 1732835.704 320167.127 415931.0674 0 372191.061 268274.6007 224822.8917 84953.45171 92788.94437 794378.3181 472969.227 533222.8765 0 52438.30564 237768.5425 432085.2131 384188.1286 101583.2631 782791.9618 412213.6803 0 0 0 0 418644.9099 - - - - - 612.8992 69.1 4 612.9177_84 0 0 0 0 1161209.079 0 0 0 0 0 206582.3541 0 0 214029.0066 0 0 0 0 0 0 0 0 0 0 0 2447404.064 0 303055.4126 0 0 0 0 1570633.088 0 0 0 0 0 0 0 0 0 0 0 2236623.906 1358495.362 0 0 0 0 2317161.367 0 0 0 134809.2873 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223748.1315 0 0 0 0 0 0 0 0 0 0 0 0 519855.0301 308248.8612 0 0 0 378581.9154 0 0 0 0 290910.3421 209770.8936 0 0 0 33628.74895 0 0 0 0 0 0 118462.0872 0 0 616698.565 1283166.085 0 565027.5519 0 0 162673.6492 0 0 0 0 0 0 1943797.176 0 0 0 0 0 0 0 0 0 658312.0235 0 0 0 159870.1125 258826.7267 0 0 0 0 0 0 0 0 0 284563.7457 235879.9838 0 0 1686342.943 514305.275 0 0 0 0 345935.7121 0 372536.2063 0 370357.7414 0 1540661.982 290796.3572 264800.9664 0 337492.9465 1127083.512 0 0 0 0 - - - - - 612.9177 84 4 612.9259_24.2 0 0 0 0 0 0 0 0 449129.6446 0 0 0 0 233314.2915 156647.2813 0 116296.3584 0 0 0 0 0 0 350144.8165 0 0 0 0 0 0 1215001.765 0 0 345278.7677 0 0 0 326158.7246 0 265309.7246 0 623904.63 0 0 0 0 0 0 0 0 0 0 0 0 228668.0458 0 0 0 335016.3228 0 628853.4737 654108.221 1488759.489 0 0 560418.0718 0 0 0 0 152387.402 147159.4693 0 0 0 0 0 0 0 67747.52137 0 0 285501.1222 0 1617483.126 131062.7636 0 0 0 331369.1518 202866.1426 361026.2844 0 67506.83696 0 0 0 104889.8629 0 0 0 0 548878.7364 261184.7352 141564.9971 167071.6247 0 102777.0541 0 0 500835.0799 0 0 343852.7955 336184.2307 0 0 0 0 0 0 0 0 0 88437.05987 0 260605.9604 100111.9609 424935.4465 335132.6427 0 0 1431165.6 623739.3581 0 0 848141.8109 0 0 0 0 0 973140.7025 0 0 0 0 0 0 0 0 133030.5317 0 257231.4771 449458.2579 114471.5226 0 0 0 0 637038.5686 731257.4207 0 213483.4866 813115.7562 153929.2826 505606.8803 0 0 0 0 365787.2462 281173.6199 0 0 418085.9471 0 181343.9939 0 205930.6693 0 384354.5087 170472.5436 0 0 0 0 0 0 0 0 - - - - - 612.9259 24.2 4 612.9511_78.7 0 0 0 0 1114152.539 1195429.719 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1766891.569 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232232.6112 0 0 557276.7498 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250868.4341 360157.5991 0 0 0 0 0 0 0 208664.1652 0 0 0 0 0 0 195954.4627 284076.2488 0 0 1474524.89 1555656.658 0 0 0 0 0 0 441811.802 263640.1215 0 0 0 0 0 0 0 1277414.027 645963.2586 0 0 0 0 0 0 0 0 0 222053.3911 0 0 0 792700.5554 0 0 215542.9375 0 425699.2347 886815.4437 0 0 0 261437.5195 260653.688 285424.1923 0 0 250750.2108 1341968.092 0 0 0 0 0 0 0 234182.1613 0 146390.8822 182328.3083 145693.9065 0 0 416203.5162 0 0 0 0 0 0 0 0 0 0 0 598074.122 405490.3163 1147096.398 1342272.038 0 0 0 0 1173872.799 0 0 0 191789.2416 0 0 230194.9446 0 0 0 0 0 0 0 0 - - - - - 612.9511 78.7 4 612.9746_102.2 0 0 0 0 0 0 72837.90412 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 52275.85056 0 0 0 0 0 0 0 0 0 221434.9887 865416.3648 105824.4688 122469.7381 0 102079.0311 0 39310.94023 0 0 0 0 0 0 0 94188.9113 71349.30304 0 99946.70254 83458.71131 171715.6061 164292.6157 91081.65992 0 0 91970.88631 110665.8124 65647.97062 0 54366.28896 0 0 0 0 0 185641.1063 123846.93 185539.2788 126010.5126 0 0 0 0 0 0 0 0 0 125788.7985 117240.2353 54379.80586 99001.9259 0 102204.6136 0 102211.3545 0 0 0 93136.60993 0 0 102587.2549 0 130277.7954 0 0 0 112369.3902 122575.0083 0 0 563977.7041 0 0 81687.90334 0 299784.3166 0 0 0 0 28908.38655 89561.59041 115439.2439 0 0 0 0 0 0 0 0 0 0 0 183362.591 184310.0847 239001.303 155795.3056 149068.0191 164971.1623 0 0 0 0 0 0 0 0 0 0 0 0 228966.7041 152093.2717 282408.5113 0 0 0 167781.2228 0 0 0 0 142754.9065 0 0 0 0 45317.05075 48043.62808 0 0 0 0 0 0 0 - - - - - 612.9746 102.2 4 613.0903_25 0 0 0 0 0 0 202567.4005 220031.232 389745.5015 202561.9147 0 452265.2283 576948.2275 282671.2805 603610.5108 298454.8753 0 611329.3839 477435.9861 905507.0991 617636.5802 0 0 151017.0605 0 0 596448.9941 274268.1465 0 6274551.54 708395.5723 117448.7764 0 386359.6715 586413.2887 5133760.418 1635631.938 1008244.254 0 342789.5721 174263.6467 53348.41039 0 267289.8551 0 0 0 0 0 0 0 0 0 0 270033.038 0 0 116411.3325 494150.2206 882567.0252 1502994.752 1408299.908 2177165.407 0 1374444.258 0 902505.6302 1493532.6 746188.0843 0 1313975.17 0 0 0 271537.9042 0 1280852.051 0 642638.6213 0 1103446.825 517521.3872 914674.0975 0 1111054.954 326111.8266 0 3307140.15 873874.0658 1475502.486 244019.452 1318438.443 0 0 0 0 0 0 0 0 0 0 0 958959.6958 0 0 2479311.497 408287.063 2423005.037 0 2427539.779 0 0 892000.3652 0 2299401.553 820138.9852 1102027.13 123997.8074 775284.0145 0 0 0 0 1773945.124 1386287.727 0 1065245.758 0 490619.8092 943052.753 629772.9593 833668.2214 2074268.375 0 1552717.632 396092.3611 695421.16 0 1121724.647 0 0 0 0 0 0 0 0 0 0 474434.9771 312225.5511 446937.9492 374872.2515 436407.8966 212383.103 6200572.976 6298000.629 729294.6165 479540.127 331383.7881 238191.8802 0 761724.4314 598610.1 282672.6546 416587.5069 0 0 594257.0793 0 617830.4024 439768.7288 424995.4634 465899.095 555435.7582 245572.8817 822611.2672 498208.0845 217850.974 532082.5407 383883.2334 411556.0519 932849.2318 522148.1685 0 0 0 0 0 0 - - - - - 613.0903 25 4 613.1349_98.9 0 1332147.15 0 0 539716.5131 551216.0148 0 0 153951.0095 120963.2805 214224.5063 0 0 381137.1176 113823.3299 154647.0547 0 0 237052.7281 0 175436.7161 328846.1358 0 0 405660.5513 613174.4302 0 172255.3056 0 0 0 0 197723.7096 0 204352.3658 0 0 0 0 0 0 0 475875.8244 622946.4755 751320.747 319610.5926 0 0 0 0 186988.1796 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185668.1237 0 0 0 1105802.074 321763.9197 319585.9682 0 0 298771.9562 481209.2154 0 0 605734.6342 0 0 0 0 0 0 0 0 0 266831.9153 0 0 0 0 442664.0092 0 569386.2504 0 0 0 0 0 311182.5515 0 0 0 0 578779.5598 0 0 0 0 0 0 0 617549.7622 0 0 0 0 404695.0496 0 0 0 0 0 0 328019.8682 0 0 0 0 0 0 140329.2928 0 0 409802.5377 399260.245 636239.2787 0 0 207819.4353 204063.3367 0 0 164977.9201 318021.1983 0 0 221645.1622 201172.2257 519045.1907 245247.5944 0 0 0 0 369590.2915 343391.7237 279871.4344 299733.3084 1243342.685 785073.4393 0 200219.8597 0 0 C06622;C11909;C11922;C11927;C11928;C11932;C18029 dTDP-4-oxo-26-dideoxy-L-allose;dTDP-3-oxo-46-dideoxy-D-glucose;dTDP-3-oxo-46-dideoxy-alpha-D-glucose;dTDP-3-dehydro-46-dideoxy-alpha-D-glucopyranose;dTDP-4-oxo-26-dideoxy-D-glucose;dTDP-4-oxo-26-dideoxy-alpha-D-glucose;dTDP-4-dehydro-26-dideoxy-alpha-D-glucose;dTDP-4-keto-26-dideoxy-D-glucose;dTDP-4-oxo-26-dideoxy-L-mannose;dTDP-4-oxo-26-dideoxy-D-allose;dTDP-26-dideoxy-L-erythro-hexos-3-ulose;dTDP 1-ester with 26-dideoxy-L-erythro-hexopyranos-3-ulose;dTDP-3-oxo-26-dideoxy-D-glucose;dTDP-(26-dideoxy-alpha-D-erythro-hexopyranos-3-ulos-1-yl) ester M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple NA;NA;NA;NA;NA;NA;NA 613.1349 98.9 4;4;4;4;4;4;4 613.1798_27.7 2276427.406 0 0 1691825.066 0 2812457.491 1652626.739 2749748.491 1565254.457 2334468.686 3992657.94 1624519.727 3423686.643 4920620.282 2099376.73 3275547.186 3818572.138 2669792.2 1762091.923 1630463.574 5573986.455 2047973.188 4787685.15 2859340.103 7588686.553 8926186.466 1969788.214 2117134.651 4226949.268 5338390.582 6776322.546 5617993.25 2456298.405 4810680.942 1894884.965 3462446.169 4344874.75 2085283.618 4154029.464 2297422.746 5863304.961 7600804.275 6447463.129 6623218.658 2220572.525 2301033.851 0 0 7182068.657 0 0 0 2138041.838 869613.8595 865686.8701 1884002.99 2733452.401 1865983.04 1357417.844 1210554.936 2738480.307 3874960.702 3469011.585 6474084.535 2590018.159 3120715.401 4243816.822 3124318.076 6317229.117 6374070.373 3108050.549 5829717.111 7591167.705 10800751.02 3338940.972 3721216.349 3790894.823 2704650.46 3690800.918 1239210.271 4154166.481 4114098.886 1644595.983 4633538.695 3508877.768 4781160.118 4043528.17 5120915.055 9087311.878 6257657.424 5521980.681 6513566.802 5215541.51 7616956.136 1471565.386 0 5642245.946 934333.487 0 0 0 68480.58998 2710663.085 2752895.343 4956321.116 4601865.307 4259820.965 2931512.188 3637177.174 3804449.036 5452587.373 3631633.665 4332568.255 5765904.674 3076037.712 4971778.54 3843598.265 3095076.94 1016864.178 4372208.293 1408554.08 4659880.97 4077864.657 9804850.341 6295806.983 6151949.045 6895690.649 4597106.419 4632660.977 4407288.586 3995876.858 6401718.817 4404947.898 6324678.632 4366359.944 4903873.471 7386401.756 2245573.012 9130045.976 5407873.189 4745084.457 4324215.309 0 801875.373 6796058.843 2778564.594 0 0 3139923.257 2211515.694 1806379.296 4770690.374 1878546.749 4886703.636 3074401.591 3561950.904 2098003.579 2797981.677 1653124.868 4198569.236 3687446.231 4935309.366 3952437.996 3563200.917 434430.932 4644251.366 1611390.839 6500494.224 8928648.388 2355588.403 6122389.062 1506457.13 3537815.418 2411609.302 3449977.928 6057390.292 5473866.813 5172397.841 8460216.371 814760.0838 2809076.564 1237860.827 3296355.828 5164797.34 5101746.524 5657302.941 4994876.829 0 4317803.468 7722068.201 4239689.48 C12095;C16297 Cyanidin 3-O-(6-O-p-coumaroyl)glucoside;Pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside) M+NH4;M+NH4 Multiple NA;NA 613.1798 27.7 4;4 613.2331_23.7 0 0 0 0 0 0 0 0 112851.1906 0 133871.2371 203476.2274 0 0 0 236718.3739 166651.3518 0 82686.25302 825936.5657 0 119009.2126 0 469098.7712 0 0 169528.7795 195479.4484 0 0 204288.5673 0 0 203727.7861 0 0 0 203213.4963 0 333221.4026 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192294.7487 0 0 0 0 0 0 0 1268055.301 0 0 0 0 0 0 0 874352.8467 0 0 0 0 0 821334.34 87272.22361 0 429565.1831 309424.1802 0 241023.0443 0 188600.0352 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181429.4013 108847.9373 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347164.443 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146150.8807 0 0 0 0 0 0 0 0 0 0 0 476514.6471 0 0 0 471103.3745 0 0 0 460097.5524 0 0 0 0 0 0 107653.1349 173260.0881 0 0 130169.7913 0 1112940.929 677310.9763 0 0 0 0 922510.9539 0 584034.4026 226138.0955 429867.2564 0 0 0 0 0 0 0 0 0 C02880;C05080;C11830;C11832 Protochlorophyllide;Protochlorophyllide a;Novobiocin;13(1)-Oxo-magnesium-protoporphyrin IX 13-monomethyl ester;13(1)-Oxo-Mg-protoporphyrin IX 13-monomethyl ester;Divinyl chlorophyllide a M+H;M+H;M+H;M+H Multiple InChIKey=YXBIPIDDNARELO-UAVVDGTINA-L;InChIKey=YJQPYGGHQPGBLI-KGSXXDOSSA-N;NA;NA 613.2331 23.7 3;3;3;3 613.374_26.7 125529.2475 0 0 0 0 0 1651767.089 0 0 0 0 0 0 622149.4191 0 2283281.977 0 1323006.922 0 0 0 0 504156.8183 0 0 0 0 1183542.652 0 48319893.57 0 1556880.399 1206823.506 0 0 41612552.02 709140.2871 707060.6319 742307.1424 0 0 1949942.726 96618.13699 1295473.046 0 0 299111.8585 324338.8721 0 0 0 0 0 0 0 0 3373115.801 0 0 0 0 5081992.204 0 5763668.117 3091652.003 0 3646736.645 4352013.021 0 0 0 0 0 0 597571.0307 0 9539096.253 33819735.74 0 0 0 5552616.06 9420659.324 0 0 20902155.96 0 19223429.13 0 712718.6926 0 0 0 0 0 0 0 0 0 0 0 4855169.865 0 0 0 0 0 0 8678208.64 0 11374968.18 0 0 0 8789135.368 0 0 0 0 0 0 0 0 0 0 10151802.19 1187224.638 0 0 19004902.2 0 9525429.002 30114281.26 0 0 0 3047890.1 0 2608752.041 0 0 0 0 0 0 22442202.73 0 0 1761101.4 2506452.076 10907058.65 1432626.351 0 3094988.994 1214092.436 0 0 0 0 0 0 0 0 10787943.62 6427792.785 4665404.963 6745191.508 1221303.564 1459928.151 12725258.6 514855.5019 0 1147557.898 893123.8302 0 6616464.541 2472229.821 0 3188448.211 1168434.72 0 0 1889356.096 1684434.498 0 468911.1746 119085.2911 0 0 34508378.62 6213184.406 C09127 Mancinellin M+H Unique NA 613.374 26.7 3 613.4261_25.2 0 0 0 0 0 0 454479.6211 2076045.938 2393972.273 1938457.559 2873508.421 1684675.595 2585266.077 2060639.775 3703687.979 2278333.472 1094889.882 707889.4866 1681828.031 1739796.483 2038880.319 3724203.33 0 2429863.339 0 0 1110982.887 4640046.32 1439012.181 0 3546090.53 2122941.355 1053467.078 953833.3023 2111813.088 0 2227879.573 1342935.648 2394210.898 1653516.662 2636359.731 2327336.504 1137178.497 905631.1142 0 0 0 0 0 0 0 0 0 0 1988830.92 1351887.112 0 2361018.493 2339292.229 3647407.149 1668544.978 2280250.161 4231565.163 2006190.706 998927.3853 3242026.674 1346461.939 1658931.055 2466834.297 824247.815 3396715.064 3346247.403 0 0 2727749.566 3599588.144 2912512.951 2262903.8 1989301.451 923941.5997 1887391.183 2393411.621 4990547.551 2971138.51 1383027.834 1626061.642 1944152.198 3459125.649 3536329.196 1826734.222 724875.6025 2564598.648 0 0 0 0 0 0 0 0 0 0 1409307.426 2650726.551 1146753.187 841185.8021 1926487.352 5082525.209 5117121.152 2240384.651 1530181.329 1421566.13 1907653.881 2311169.346 1743462.137 1312151.059 1217934.35 3518388.995 3710221.762 1593224.286 0 0 2414789.126 1341064.289 3418750.622 345645.2174 2106351.832 2650813.023 2256881.324 1488191.169 1524094.398 1351939.433 3425745.923 2281821.713 2036058.236 1788444.981 700139.3271 810232.3097 7195201.099 2699549.671 0 0 0 0 0 0 0 0 0 0 1940781.032 1386545.066 1348792.077 1522122.008 2371660.36 1356503.585 0 11223121.32 2273846.224 2099813.838 1962466.362 2090976.876 0 1617680.001 1501308.202 1810650.292 2279813.158 0 0 2318694.437 1657852.749 1960493.6 1647652.11 2458625.941 2579681.06 2722474.956 2349554.43 3936983.666 3120656.784 1713422.988 1501265.88 3141554.58 1777207.361 1626899.168 1034180.707 0 0 0 0 0 0 C17568 Ubiquinone-6;Coenzyme Q6 M+Na Unique InChIKey=GXNFPEOUKFOTKY-LPHQIWJTSA-N 613.4261 25.2 4 613.4819_25 0 4121788.623 1960114.223 1970790.882 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1492535.455 1870811.912 3186089.563 2444004.831 1999948.02 2667636.281 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2008530.302 2060701.641 3855879.482 2027649.869 2015517.955 1846369.134 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1967297.076 1957331.05 4452898.186 2532395.808 2197230.664 2588094.544 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1985346.373 2129530.578 2928343.989 1749334.564 C08572 Uvaricin M+H-2H2O Unique NA 613.4819 25 4 613.5584_26.8 4376733.371 5155479.166 7273663.426 4303792.215 181238.9934 0 0 0 1943875.497 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1391606.067 0 0 0 1549677.088 0 0 0 0 0 0 0 0 1634012.899 3279398.969 3079795.428 4592984.1 5914771.206 5477989.101 0 0 1034042.888 0 0 0 0 0 0 0 0 0 0 0 0 565130.1757 0 0 96720.78996 2155583.495 0 0 0 0 0 0 1427933.093 0 0 0 0 0 0 0 2986266.303 0 0 0 0 0 0 0 5730609.575 6229472.769 7995611.531 7326718.982 7584163.795 5297956.791 0 0 1412772.761 484349.8542 660277.0157 1400123.877 709043.3015 421963.4011 0 1066065.314 0 0 0 489757.7439 0 0 0 0 0 0 0 0 530574.6153 0 0 0 530648.772 0 0 483936.365 0 1174163.136 0 0 0 0 0 1796106.839 0 0 0 0 6826155.477 6795050.668 7225340.899 7555398.131 5978435.756 6296577.536 0 0 0 0 560224.9525 0 0 0 0 0 0 2868141.194 0 0 2123779.996 1038596.741 0 0 0 0 0 0 0 0 0 0 3164622.738 0 0 0 982481.185 0 0 0 0 0 0 0 0 4836376.546 4972898.869 6079454.377 2747077.241 - - - - - 613.5584 26.8 4 613.5948_23.6 0 0 0 0 0 0 0 0 151058.9679 0 0 0 0 0 0 0 870746.6714 0 1658018.667 0 599991.8186 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183435.1249 0 0 0 0 363358.1884 695634.1905 0 0 444144.8639 225966.8479 0 0 0 557920.1659 0 114092.7769 427177.0003 0 0 0 214245.737 132149.7166 0 868853.116 0 375199.3581 2313223.169 0 271076.8735 564982.5508 0 224973.0194 0 146337.0659 0 221469.3951 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 569548.0933 0 0 0 0 0 0 0 0 0 1904909.495 154334.4998 0 0 0 0 0 0 0 0 0 0 0 213597.9029 0 0 0 392224.7217 0 2210920.091 0 0 0 0 0 0 0 0 0 0 0 0 0 204352.097 382693.6191 0 245265.1431 215697.4688 316434.6292 0 0 0 0 0 0 0 201613.3506 568049.4019 0 269025.5207 0 0 944488.0416 521763.7113 193598.1965 131835.4462 0 163061.5063 180746.2724 488015.3998 0 0 441088.0799 400932.389 0 0 0 0 0 0 0 0 0 0 - - - - - 613.5948 23.6 4 613.6321_23.7 0 0 0 0 0 0 0 416611.8188 220093.6322 125889.6244 436622.0213 331619.6751 58265.44108 237753.8209 209148.0252 224188.1647 0 1458690.209 1405769.68 377847.4313 638517.8255 468018.3542 0 599715.9794 0 0 60460.2326 526005.1591 235472.4385 0 1502769.869 256907.2222 0 232428.7993 421643.9707 0 228910.77 491587.893 131968.1796 220734.2768 438832.5916 322079.1503 478839.6552 283617.3821 0 0 0 0 0 0 0 0 0 0 144506.0803 496349.8785 0 193102.748 271072.0789 302618.1593 323529.2103 1195818.416 727763.7792 340213.165 217686.7216 1001772.205 689912.1924 199991.8992 638685.826 50262.29411 1168332.294 616849.8464 0 0 552108.9718 120477.3112 230795.6461 74143.09117 436980.1017 447411.5148 367773.6854 424214.5219 613982.1146 188350.7423 221445.3772 1010069.357 448771.7038 111431.23 409785.8019 290204.5798 431123.8698 601604.1886 0 0 0 0 0 0 0 0 0 0 174492.969 204216.8331 131030.993 274892.5273 692887.2758 617810.4065 1637390.224 256467.291 287776.0933 228129.4223 258202.7983 67665.82608 596574.0513 887463.1988 809032.2041 339252.2429 526599.1969 560945.1369 0 0 285374.912 255936.0066 833085.9519 317404.8611 208383.5694 273264.9939 227581.7932 672073.4057 102597.863 218339.9528 296754.1075 587325.7721 850701.0536 479276.2456 196265.2314 213447.1166 1463355.099 196599.5543 0 0 0 0 0 0 0 0 0 0 58224.43561 33860.67429 342067.4411 69584.96227 63103.97051 336618.7197 0 445618.7319 1459492.04 177167.7595 242717.0246 494155.4679 0 234501.303 555439.2056 876590.5035 332970.5712 0 0 593207.8053 940408.4103 494413.6843 692102.2777 385094.9673 242885.2023 646893.002 1093580.668 1036772.283 322770.8281 270527.835 490468.0516 757659.4756 392250.8517 185748.7917 0 0 0 0 0 0 0 - - - - - 613.6321 23.7 4 613.678_23.9 0 0 0 0 0 0 0 0 0 0 403529.8413 0 0 0 0 0 0 0 0 0 0 391695.2128 1711450.701 0 0 0 0 188370.6942 0 2438674.06 0 0 0 0 0 1388695.088 0 340142.1561 0 0 0 755849.6045 0 1101399.286 0 0 0 0 0 0 0 0 0 0 3049891.644 1196989.107 0 0 95948.7206 0 623206.9644 0 0 0 0 0 0 636586.9866 0 241761.9654 52600.97879 753928.2862 0 0 0 689435.2826 166616.6342 0 428956.8026 0 1008463.892 757337.6794 0 2040173.646 747846.1305 0 0 44229.6848 944335.6015 1576687.985 0 578977.6072 0 0 0 0 0 0 0 0 0 0 213552.9079 624141.4044 65922.49616 1092641.044 44270.16611 412510.9897 329923.0542 51577.04752 250788.4678 0 893400.2964 1805276.009 0 913835.4368 0 1169101.224 446387.6304 0 0 0 187190.3121 353417.8083 0 0 783539.5768 182758.9683 139985.3207 0 0 40586.15007 208841.3942 281809.3305 0 840649.7293 1175341.089 825443.1793 0 169919.615 0 0 5270388.241 150093.9013 0 0 0 0 0 0 339520.6583 636997.4387 1469964.947 137022.9474 214860.0881 0 2992730.615 1912711.391 0 67840.36515 807954.8567 633501.6485 0 486137.2058 244706.4912 0 436862.0083 0 0 977962.1904 0 0 97817.99267 0 414875.2394 128044.5978 0 0 236060.1118 100408.5627 0 0 118097.0397 561288.756 438937.5435 0 0 0 0 0 0 - - - - - 613.678 23.9 4 613.7624_23.4 0 0 0 0 0 0 0 63782.92446 105496.1406 0 47280.13232 37172.04869 255421.8979 320683.1961 89869.31421 90744.04543 143354.9841 69942.37259 440690.5002 105841.8005 629416.7598 2370681.071 0 71155.79763 0 0 63048.57349 90775.26064 2672478.774 0 403267.8759 234804.6946 438063.3084 144937.4364 204067.5917 0 196550.3703 30257.61581 123505.5515 144273.7165 456304.6289 28396.25478 26066.13658 36662.55303 1180660.12 0 0 0 0 0 0 0 0 0 994989.7035 101262.8601 1651492.19 0 0 785416.0847 736622.9479 574512.6126 0 0 139339.9449 361679.3698 563774.3092 637707.6937 2162887.527 0 571830.6545 552738.4468 0 0 0 893659.0728 0 0 0 1187520.869 454827.1271 896399.9318 0 157049.943 342146.9317 0 0 0 458101.5854 187381.3306 0 155000.1889 0 0 0 0 0 0 0 0 0 0 535786.9187 349900.7868 451910.9691 0 912670.748 1135423.844 600592.0415 0 256918.0202 204315.9383 236924.2601 0 562884.534 288925.7095 58408.36194 144257.818 930232.9499 940138.0489 0 0 0 0 700205.2437 466830.7299 207800.6309 0 78665.93927 481587.4192 0 1014705.69 0 471784.3466 0 0 0 918622.8574 123868.3321 336899.4639 0 1066886.86 0 0 0 0 0 0 0 0 0 0 0 0 147330.5106 244508.1003 0 0 433925.6896 0 319072.5099 0 0 0 0 0 0 0 0 486432.6341 0 631355.246 493977.6645 407145.5915 0 693052.4546 897466.4153 1140349.378 445981.796 147811.0473 0 480657.8826 221168.8262 0 0 0 0 0 0 3035803.68 0 - - - - - 613.7624 23.4 4 613.8314_23.6 0 0 0 0 0 0 0 251074.2739 483466.7642 0 244465.381 0 164147.5586 211245.7028 166275.2046 122400.8086 264759.5286 121454.3754 149980.7852 434624.9582 163249.0799 225079.6978 0 129349.0984 0 935077.2692 426679.1457 368120.5789 390500.572 0 302572.0379 136650.2542 0 257986.6849 401478.7793 0 275204.315 131532.4784 236680.2682 155169.0413 453352.9801 80493.01055 135273.6241 115683.815 0 0 0 0 0 0 0 0 0 0 454952.3242 17517.17058 0 0 586296.276 615870.7669 113597.828 122675.6615 415452.0703 0 195540.2539 590553.2465 442680.4934 162511.9213 0 350675.214 243006.6846 208960.7768 0 0 0 196636.9771 0 447955.0391 254189.2589 442757.2521 384938.2563 154231.243 217734.5623 395592.4801 457186.39 288538.3187 652920.4179 149465.3356 180963.8708 118656.7325 227261.001 465890.8836 0 0 0 0 0 0 0 0 0 0 197254.1525 141924.9834 218279.8923 0 276956.2638 329043.595 598577.4146 210656.2329 204777.8834 229965.2823 406037.8859 478486.3128 302822.2167 199877.3935 318589.9626 248545.5737 392970.4457 248189.3489 0 0 497146.0673 219157.9833 229183.7621 312525.9861 157709.5173 232195.6847 201527.4117 126577.2566 0 158337.2277 249991.578 295923.4781 120861.9903 157524.2101 108826.6109 1073040.129 474281.1649 474423.7827 0 0 0 0 0 0 0 0 0 0 55515.11659 201437.5131 140745.3798 0 71838.45998 121871.6571 0 0 826172.6744 289951.9458 179547.7031 182643.408 0 0 638227.6972 129366.3955 508650.8933 0 0 316319.7524 356745.8376 220722.4113 217844.8367 590853.7263 121729.6543 643206.3027 287491.2181 408145.6209 564264.0812 228981.6963 252256.1974 642886.0875 450069.8248 165377.96 0 0 0 0 0 0 0 - - - - - 613.8314 23.6 4 613.8817_27.3 0 0 8462458.715 4050335.93 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36589982.12 0 0 0 0 0 10891013 0 0 0 0 0 0 0 0 0 0 523340.5864 924472.7655 0 0 7169541.037 7469466.64 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1726493.412 0 0 0 0 0 0 0 0 0 0 0 0 0 5260795.522 5583527.144 0 0 4887260.772 6377156.657 0 0 0 0 0 0 0 2811928.384 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2244951.282 0 0 0 7087424.932 5323240.376 0 0 771037.3449 1100182.998 0 0 0 0 0 0 0 0 20960179.29 26409689.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1073820.887 0 0 0 - - - - - 613.8817 27.3 4 613.929_24.1 0 0 0 0 0 0 295190.2389 477771.8753 508936.4673 555073.9971 572303.8649 628685.5581 676376.8375 865360.6295 569722.9396 560844.5566 181546.2539 209598.4772 286505.5064 644873.3164 617166.1904 216346.8664 0 415050.1959 0 0 469881.386 1343213.27 185566.6538 0 1036192.238 305726.4201 0 271386.8031 1061677.496 0 381541.02 282317.9145 208071.0239 506131.2125 507214.5518 100760.3698 441985.3168 352810.6139 0 0 0 0 0 0 0 0 0 0 375398.3042 89695.49322 0 551704.982 779124.4427 237104.8705 179206.8431 244524.6232 712473.6664 65201.02505 430234.9139 850859.9432 742824.2263 393697.0576 395709.2999 820202.4718 808053.4927 694185.4961 0 0 432915.8191 341963.7172 852534.4867 195969.5961 242432.5262 199926.7334 813746.7482 139498.8513 332218.076 368962.3038 1048049.588 462779.0729 1036191.165 238605.273 300992.9627 366476.7058 372268.0961 655090.8461 0 0 0 0 0 0 0 0 0 0 681843.8429 564606.814 126263.9336 567996.6738 522411.7897 432593.9611 522206.652 496039.2841 319172.1656 566323.0782 416148.1519 328257.305 510525.9459 483630.2571 615161.9389 314893.8133 555633.9259 573156.2978 0 0 398828.292 295241.9477 664725.5102 157439.6159 610406.026 331611.7171 261972.876 490263.9187 611177.672 180487.2493 416981.5034 908573.5414 706564.7436 244819.7519 196849.6905 395823.7628 2653510.948 963113.2615 0 0 0 0 0 0 0 0 0 0 748013.9952 144360.4295 757752.9623 525134.6151 370136.4595 269071.4138 0 0 779381.7905 199278.2532 549080.8178 472750.7812 0 196598.4909 640170.3908 476604.0803 268074.7112 0 284690.3269 894051.3638 330241.3802 592033.8505 555753.1124 1029642.973 342976.4495 678615.1016 516401.8872 646706.1769 323416.6375 365936.576 263788.9989 685154.9748 577366.4097 273465.025 235757.6234 0 0 0 0 0 0 - - - - - 613.929 24.1 4 614.0296_23.5 0 0 0 0 0 0 675745.4616 227877.6896 110671.5125 120206.2952 0 238697.9893 322008.7315 0 72637.9112 88912.30612 72262.62662 61628.24588 636293.3414 163225.9504 165039.1162 96559.10944 0 1305739.79 0 0 117014.8557 239986.8516 83571.64779 2044647.134 306944.7358 54272.68852 0 96645.78376 351589.0021 1696110.762 1352394.495 78049.42958 154101.4261 352522.0435 120727.8617 90961.46938 156221.4494 493566.5968 0 0 0 0 0 0 0 0 0 0 866605.0985 293253.4467 0 0 122197.4327 509359.7849 198334.2803 0 509860.4717 429545.4602 0 1046009.6 803789.8744 185141.2016 379978.0149 246440.508 277633.8786 185501.1272 0 0 59199.51085 868340.1806 278782.5773 0 322293.2806 187512.991 266003.7595 547444.0717 294557.8579 943844.6969 0 3307733.819 140069.1797 245304.0255 456845.1067 205606.6375 666289.9038 469369.3875 0 0 115029.5525 0 0 0 0 0 0 0 271488.1062 786705.7127 0 120636.0024 55886.63239 825647.0005 1798467.893 568019.1499 107199.8236 0 1110794.226 422589.3147 342479.3798 73564.13897 656116.507 67226.40301 466583.8272 232459.3193 0 1130766.353 376985.2941 131179.6499 765340.4444 0 169889.9875 0 569919.1314 162812.9731 1562029.122 0 863638.8928 242232.1409 114794.9878 357068.226 0 0 355513.1816 254897.7914 0 0 0 0 0 0 0 0 0 0 828294.6387 0 381118.5512 35634.54241 639612.6631 1347370.798 694377.6626 1432100.439 249752.7991 560318.1845 0 981189.7963 0 19136.96181 313126.2964 102432.7943 392199.8028 0 0 365018.3439 332563.6856 522427.7367 0 269705.2669 127514.0761 0 277123.5283 1227013.164 0 352086.4504 436111.4282 600804.7414 207467.0769 124590.5893 87243.15542 0 0 0 0 0 0 - - - - - 614.0296 23.5 4 614.0798_77.9 0 0 0 0 0 681853.94 57405.24956 457773.4365 1467520.739 187986.8424 244835.8174 72191.35525 410567.8186 142281.4274 1015711.557 687043.0704 444671.7098 840711.5312 333140.6444 324532.7717 1276097.51 269143.9221 168246.5549 523694.102 0 0 643068.191 1092075.553 868426.445 398020.4217 297159.8672 121361.8944 199924.7467 276002.3462 217052.0064 677771.1052 1173525.108 145944.4621 139811.7103 884922.5973 186598.0909 261752.5579 217476.8725 296259.7005 379698.9438 737255.8486 0 0 0 0 0 0 0 695121.2867 355818.9443 1096433.693 634703.2382 232480.1813 315783.7678 392381.9571 307641.6404 294877.1781 1321102.086 308349.3777 268463.385 267885.9375 360857.7343 347387.1092 2889548.587 494950.7181 288732.6962 266268.9272 0 478968.1769 1444342.443 376904.6332 266362.2162 317108.7086 207915.2435 283826.1641 406571.341 292006.8666 331478.7662 514635.1031 300509.1605 760841.4602 319313.7942 298215.1157 247981.1227 430041.6084 343215.0808 266899.514 296007.6683 464445.9833 0 0 0 0 934851.882 0 0 0 361082.9764 102952.6677 449123.0118 195455.0586 461713.8515 222053.5927 364249.7878 0 551893.914 241903.6352 541386.8027 312324.1356 311165.3172 335410.0225 349938.4815 398212.0797 340936.6947 362645.9403 0 0 472186.1111 944091.9337 515554.3353 356275.4553 2207094.031 380205.155 595374.736 1346945.854 461954.4621 377193.1656 560224.1358 134856.6999 770275.8817 231514.4834 267045.7712 356487.2463 430068.526 142549.538 379024.8894 165599.2328 0 0 0 0 0 0 0 0 414520.194 389542.4078 142573.5397 118626.9164 278184.7673 475497.0759 222200.1932 225658.3741 276616.0723 263724.9807 300833.0172 355155.5627 0 1184185.284 2847674.666 304777.5696 655211.8623 60954.21499 225236.8175 286048.2916 1083334.236 442814.4323 274870.7349 231530.0914 1628126.658 651719.1135 263128.683 867100.4516 783417.5912 287073.9236 425833.9486 580467.9362 304063.3951 330474.7155 454994.1149 212325.158 287026.5655 0 0 34035.26378 1013226.913 C01009;C02199;C20768;C20774;C20784 UDP-2-deoxyglucose;UDP-L-rhamnose;UDP-rhamnose;UDP-beta-L-rhamnose;UDP-2-acetamido-26-dideoxy-beta-L-talose;UDP-N-acetyl-beta-L-pneumosamine;UDP-N-acetyl-beta-L-fucosamine;ADP-5-ethyl-4-methylthiazole-2-carboxylate;Adenosine diphospho-5-beta-ethyl-4-methylthiazole-2-carboxylic acid M+ACN+Na;M+ACN+Na;M+Na;M+Na;M+NH4 Multiple NA;InChIKey=DRDCJEIZVLVWNC-SLBWPEPYSA-N;NA;NA;NA 614.0798 77.9 4;4;4;4;4 614.0973_24.1 0 0 0 0 1167477.832 1193885.889 0 216749.4317 66824.47045 0 247017.489 174691.1233 306671.6445 236035.9783 141254.7754 0 189693.4772 138666.5205 279796.1774 139336.7999 84847.01059 0 0 207451.2391 394018.9366 0 221282.5684 616154.542 98139.97332 0 155845.6753 162322.5033 0 175544.5093 199761.241 0 234273.0125 141106.9091 99567.44232 87091.43474 153785.1911 0 0 0 0 0 0 0 0 0 0 0 0 0 239131.9536 126330.5168 0 132724.4704 573280.3827 0 311630.1112 199437.8334 161442.6465 0 115924.7886 764750.087 205595.9121 0 763742.6317 140210.0978 350681.5116 379244.865 0 0 0 253654.2544 241279.8408 0 254516.7021 0 264101.4586 161991.6495 416859.4859 153569.8041 386041.8641 278894.4617 277734.4 455056.0373 165829.9213 169837.8965 144831.9812 312930.4315 0 0 0 0 0 0 0 0 0 0 50643.98882 452583.4506 68171.7058 0 610487.8398 383836.186 429068.8632 0 626351.6279 0 0 0 447743.0544 179508.183 0 385031.487 244006.1554 154739.1024 0 0 163000.0998 251271.2504 377749.4799 0 394775.0177 230394.1266 294441.2015 251376.8144 0 203165.7046 0 358720.1353 63145.54969 0 0 695215.6404 188279.8156 484564.4351 0 0 0 0 0 0 0 0 0 0 99571.36833 126027.7381 154776.4095 172921.7276 262356.2137 0 0 0 338767.8243 296539.1346 0 221798.1333 0 132975.5956 226343.0746 180550.5646 0 0 0 163936.1467 207323.1329 551423.9203 190231.9469 183015.1011 240242.9068 303389.278 211245.4212 378525.1156 0 265008.493 232054.9584 259904.8521 1410470.108 108158.4075 0 0 0 0 0 0 0 - - - - - 614.0973 24.1 4 614.177_32 0 0 0 0 0 0 2826008.087 0 719986.6205 0 0 1811633.921 0 1506937.534 0 0 1268974.919 0 0 2494035.633 1744916.082 789890.1469 1064734.709 2746454.56 830340.5702 1579716.88 0 0 578504.6104 0 0 633926.9053 2615646.113 1779754.989 0 996412.5877 0 0 0 359892.246 382817.9178 342906.9533 531991.0459 270517.1366 0 0 0 0 1130814.226 0 0 0 0 0 1194436.676 478080.1539 0 0 1304840.675 1096863.364 0 2309506.351 8268985.384 1046713.952 536078.8477 786046.6156 666331.7104 1331544.915 1420995.871 876831.5714 775083.7175 604936.8188 1193718.935 1713071.976 467166.2142 576675.4141 833392.5609 0 594291.9131 3875791.69 1103752.013 880931.4881 1571690.802 580703.7944 1377379.326 725799.1588 768154.6658 756443.3682 1352174.024 1029604.862 731761.8746 1310494.667 915046.0461 1134201.577 0 0 1670008.235 0 0 0 0 0 675923.0064 3442072.779 3024910.755 577582.2366 360075.3214 2793427.169 992836.4058 590723.6226 1866502.539 432450.8101 2231675.614 285718.8382 0 608157.3711 647495.2998 469848.054 0 1828470.728 701672.6097 366821.798 3241974.886 2834005.141 774764.9466 1413887.28 819539.4937 1020919.818 3746362.793 428642.7877 1477191.418 929045.2263 3406212.499 977269.7872 340317.9458 587690.0041 882848.2031 362356.7687 1501855.568 729546.3693 1078017.92 746836.1248 0 0 1547105.936 0 0 0 0 0 0 860822.9567 2278674.395 373338.9882 404161.8358 5560829.739 1143142.722 689757.6925 0 338311.1985 323969.4823 2320666.222 0 0 0 907825.355 3039285.608 644607.6385 903721.9817 1303255.315 1691930.848 0 280089.5944 0 1329176.08 2405834.77 583322.6793 0 873231.5202 823838.3522 1503907.861 631970.2664 1210002.572 994966.5666 1043098.721 445067.4366 1156167.618 0 0 0 0 C12637 Quercetin 3-O-beta-D-xylosyl-(1-2)-beta-D-glucoside M+NH4 Unique NA 614.177 32 4 614.2285_23.5 0 0 0 0 0 0 0 198017.7251 1226386.981 437837.0912 0 29889.64943 85582.37519 0 0 0 0 0 27525.94902 67671.69976 70567.49476 854049.7038 0 235464.5765 0 0 795476.5854 0 0 512132.4853 0 113764.9691 0 220481.4534 156846.0528 0 0 162709.8908 0 0 456731.9272 0 0 0 0 0 0 0 0 0 0 0 0 0 454634.6526 0 0 0 0 0 0 0 0 0 0 0 546332.5863 0 121225.8253 0 245072.7756 814314.2105 0 0 0 0 258225.329 584739.6175 0 0 1254711.208 0 603770.4566 550067.4981 0 0 0 0 0 766846.2735 0 0 0 0 0 0 0 0 0 0 0 0 272429.2913 362412.1212 0 154410.033 158722.1733 74731.27443 224754.1918 191729.9826 621074.939 397365.194 107952.9653 0 200926.2086 70381.20944 329991.1196 268115.4427 347154.094 0 0 0 181103.3807 477302.9338 77335.77846 45379.0982 798775.7085 199503.8617 0 1941754.77 280284.1448 332223.5517 178636.0547 1042015.988 527624.9037 385869.5698 0 306686.9072 176639.3708 0 0 0 0 0 0 0 0 0 0 0 74786.27287 440066.4218 0 202083.3459 91534.12358 184339.0331 0 969473.4582 217798.5824 1618864.154 298622.035 164778.9987 0 0 92183.72408 226861.8187 0 0 0 129322.6823 113359.9315 0 152110.9351 587767.6968 241210.9584 266980.627 79779.54291 382432.8812 800846.1944 104824.3177 122137.651 250281.4536 231881.1354 70127.19695 149900.3862 0 0 0 0 0 0 - - - - - 614.2285 23.5 4 614.2631_23.4 0 0 0 0 0 0 0 0 484683.755 115717.1368 402059.1603 243206.9317 219191.441 386870.6015 414220.1736 146041.8737 172043.8037 449897.3557 546920.1488 227402.5115 421303.9731 166736.3006 0 226583.0162 0 0 0 722719.8758 224226.1922 0 974205.7623 539829.2205 0 244746.7399 168182.1954 0 284159.0726 184908.3928 733840.7127 252017.1265 450855.0866 0 234860.725 42042.52217 0 0 0 0 0 0 0 0 0 0 252130.0754 0 0 188028.5795 310537.3853 380377.9644 284094.0217 104340.7484 150084.9 0 0 601937.5891 450049.7293 0 258147.5225 0 481879.5821 421747.6139 0 0 203217.0662 30512.38334 239686.3156 477343.7488 370408.9486 0 184013.5559 0 329260.1942 458180.6461 482559.0292 389932.7269 1155333.8 188978.6083 781700.1412 233423.4295 42028.56308 125987.5745 0 0 0 0 0 0 0 0 0 0 93472.8863 341246.5189 74391.89059 73750.76595 183833.3571 470106.9382 256759.545 246659.9268 89973.37291 172689.7163 1269400.833 196533.2575 437123.9748 200249.1297 245422.7385 248446.4612 593488.1441 255699.2872 0 0 183333.7106 228600.0919 605037.9961 69042.89 295721.0371 111113.9194 480584.2732 194230.8414 309571.6485 114190.655 277374.2699 294955.6635 312529.7678 135242.4049 318954.5987 99408.01065 296851.8683 290635.1129 0 0 0 0 0 0 0 0 0 0 229759.4874 156113.4391 201703.1288 183328.3273 272660.3779 194144.7257 0 0 279449.165 160701.4736 161188.5802 189404.8359 0 329967.467 320585.6518 214406.4387 260170.0204 0 0 208317.815 227735.4466 680231.7881 280098.362 234364.65 347558.8666 324527.8314 226299.819 325845.2334 0 231194.4884 233134.3507 242152.9248 231114.2787 137172.2613 151745.3545 0 0 0 0 0 0 C08440 Phaseolotoxin;N5-Amino(sulfoamino)phosphinyl-L-ornithyl-L-alanyl-N6-(aminoiminomethyl)-L-lysine M+2ACN+H Unique NA 614.2631 23.4 4 614.3392_63.8 655497.765 721561.7244 0 740290.1239 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 950477.1662 0 0 0 0 0 0 0 0 0 0 421572.2507 1133856.996 771843.564 258357.81 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1153702.422 930063.6644 517247.0733 366973.6664 0 437182.726 0 0 0 0 0 0 0 0 0 0 0 500445.5578 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 655649.3038 805404.621 381277.2379 1150289.289 316319.5874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3336675.965 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1611493.572 687940.7027 980626.1151 291476.1075 - - - - - 614.3392 63.8 4 614.4255_25.9 0 0 0 0 0 0 0 1735824.111 2298195.709 2145421.585 1965521.774 1880970.294 2749401.129 2300783.487 1942395.306 2219823.413 2044614.88 2085068.307 2988125.124 2661573.075 1866348.156 2177619.652 0 2786475.213 0 0 2055148.08 3555504.055 1780077.948 14016070.66 3166770.298 1581846.531 0 1942893.857 1948945.192 0 2384112.955 1918098.21 1661186.159 2127275.126 2254504.654 2066937.345 1783208.729 1968715.562 0 0 0 0 0 0 0 0 0 0 5498240.976 698265.9779 0 2410323.784 3672178.255 3419014.809 1642195.841 1807632.485 3689122.135 1736843.383 2310724.14 4507931.886 2364701.429 775863.447 3327281.221 485388.1704 7456346.093 2592177.586 0 0 2234287.851 2339307.62 3445587.174 1062198.328 2455821.796 0 2695721.457 900199.2704 5505238.947 1063730.993 4276692.224 3990560.848 3827263.524 0 1541212.976 0 3267602.683 2257485.959 0 0 0 0 0 0 0 0 0 0 2861984.594 2351084.034 2304275.511 0 4495798.321 6411706.257 7166089.356 5416060.381 846819.7188 915064.71 2323191.955 2879335.004 3357670.12 1586153.166 1945754.707 5054712.853 1695540.356 1495806.456 0 0 2095371.45 4424896.731 3524057.424 0 2578902.167 1590579.135 3751721.699 1994092.664 923149.7293 1036003.137 6941551.728 5315664.755 2110328.244 0 1087002.776 1121777.475 3885824.504 4240902.474 0 0 0 0 0 0 0 0 0 0 2808059.236 813994.1933 1357052.72 953782.9053 1835780.051 966988.3797 9528066.093 7330882.488 2130844.775 1426107.167 3889336.507 849245.2976 0 1269276.882 3115516.739 2547463.972 2787539.164 0 0 2790467.407 2344155.425 4406714.977 2221001.938 1262485.83 2513891.683 3159480.451 1743646.574 6521121.792 2756261.555 3309522.02 1546798.86 3561524.878 2704689.253 421006.1179 551158.8402 0 0 0 0 0 0 C08580 Astaxanthin M+NH4 Unique InChIKey=MQZIGYBFDRPAKN-UWFIBFSHSA-N 614.4255 25.9 4 614.482_26.4 2780748.929 0 2182943.239 0 226385.8464 0 4464911.036 594153.4686 696863.4723 0 744601.0749 526174.3671 0 2904049.113 697727.5764 1958346.97 2145180.603 602761.8057 771122.3746 608882.6961 775999.6186 0 1800764.671 781635.0263 0 0 1520731.399 880029.5765 609343.306 0 896271.6003 817210.3799 819091.8175 948406.4914 649721.8989 0 827278.6966 843327.8784 838135.8844 751333.9623 0 960959.6445 0 567854.4898 0 265785.6434 1362242.466 0 0 0 2141783.09 0 0 0 867405.9726 1070173.097 336067.122 1043794.081 0 696009.3446 887956.5808 653805.126 985224.0861 637949.4451 0 788088.8699 781932.8306 3593207.992 706687.8731 460012.6018 0 0 253556.1052 0 704077.2408 1193082.544 0 1726936.785 510127.5173 690709.4804 0 889749.1348 869500.0927 0 0 982183.5617 0 852202.9498 955940.6925 0 0 805984.3328 0 168588.4474 2998870.896 2475376.574 1293850.542 1301648.23 1747664.848 1770245.813 389850.3876 0 718235.9282 616065.037 835745.5838 744838.2587 728928.7154 0 761888.959 0 0 703478.4954 1115604.366 759413.4911 986707.9852 655802.896 0 982580.1571 675487.4878 1040456.175 0 447918.3572 856709.5859 0 770257.6222 699647.0769 865890.0027 2301729.391 860408.8957 0 801259.2112 727734.3943 0 761579.3252 1450977.373 6400795.977 1365061.191 748587.7938 897211.5112 682254.8176 0 484950.1926 0 1353402.634 1273884.438 1377092.417 2387419.141 1719092.15 0 0 470229.5292 0 0 545239.7332 0 0 0 0 827290.2929 906432.8814 541661.674 264719.7343 778041.0248 754010.8299 836908.8098 597197.2761 0 0 0 2722842.266 426462.2393 0 0 2290827.121 1001823.821 1643473.097 815586.1109 921420.6941 0 494676.182 0 0 169710.4614 900276.3659 1208300.504 0 0 1665918.986 0 2264658.035 3204321.919 - - - - - 614.482 26.4 4 614.5631_40.9 13721559.98 11893786.63 8372807.105 6761086.407 12172247.9 11995333.1 24799469.99 21506672.86 16149910.5 21728644.52 18983482.34 14680859.91 14134566.47 9883214.747 21098015.31 21043054.52 17461953.24 18153605.19 13463352.72 13475994.78 11733497.45 14094856.63 12977459.8 11040846.81 10435032.91 11060991.91 13932608.06 0 13698742.81 9738943.041 16360473.32 13695883.06 13107202.97 13187642.53 9021633.993 8406007.993 12246398.46 8455294.901 15298995.23 10750131.79 15857933.35 0 12307214.09 11163643.49 10132246.83 11091023.99 6219233.874 5651455.81 4711327.701 14207464.27 8209049.739 6809102.746 15156720.85 16352633.11 18041262.46 14955951.37 13548021.93 22588525.18 18331904.92 21040112.82 17764668.48 18181946.31 11667445.43 9801232.727 12516843.4 16826068.08 18259775.77 13650740.96 17228863.57 16278994.52 12173652.25 13974062.02 8733661.663 9457040.286 14079703.92 15835336.84 14902930.09 14984077.55 13245096.89 5018609.842 16040319.91 16451852.78 13450933.07 11929892.16 13826848.46 6587130.764 11689896.19 13425369.97 14257275.03 16549485.94 16680683.63 11654646.79 8117471.918 6114697.486 1539988.234 2083468.368 11629756.43 8297217.647 6230187.619 10284075.14 13618109.37 15773033.16 15301094.33 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6267412.936 7253032.803 9771261.869 - - - - - 614.5631 40.9 4 614.6008_55.6 8505306.135 8800753.019 4860892.562 5002818.232 8154500.653 13847289.85 7226876.721 7749923.385 11123961.32 8219727.775 8088481.992 8031192.67 7693551.731 7988506.739 7650825.002 8460926.513 7565622.079 7189700.534 8697205.641 7775171.324 7460588.734 14976799.61 8175837.154 8007854.768 16046405.81 10116913.7 10589236.65 7365933.888 8074959.748 8482889.349 7865033.265 8063685.417 7593741.969 8337091.028 7964422.98 7991166.08 10537907.29 8269739.536 7456847.671 8016418.904 8343152.981 8491157.843 8605843.367 8450883.592 14124868.06 11646027.68 5012994.464 6951982.557 6730479.206 5826318.171 6348513.816 6329395.347 9982130.715 10058110.41 8451264.253 7740109.586 10471032.12 7898349.671 8179137.938 7928694.93 10577587.05 8408357.878 12177974 9497759.575 10050901.02 6958515.357 7157119.608 19805193.48 7620808.539 7405799.732 7668804.14 8097860.823 7400506.836 11002423.78 10037024.25 8557783.258 10641648.32 9669609.398 7946254.185 7962602.448 8129247.067 8247760.021 7848368.279 8420676.57 8339564.655 8296947.096 7980199.326 7840418.893 7798736.24 8505585.248 7672085.504 10229478.49 11683220.46 7299165.032 7089041.214 5822242.491 6514677.828 5177711.504 2677895.657 4793037.276 4502615.966 11025171.44 9725135.021 8480237.487 8544646.644 8865514.091 9248520.521 10544979.46 11107065.56 6894715.82 9384470.488 7766624.596 11592460.86 9382268.164 8493349.392 8605304.806 9020812.082 9885696.938 9269548.256 9099405.3 7479911.291 13637835.13 8755893.595 8733959.448 8494565.02 8584531.385 9021008.903 9450352.695 10362433.16 8835276.687 9912217.014 8611466.858 9890822.053 8797611.362 15096763.08 8545700.672 8508701.948 8694362.687 9589314.023 9315256.309 7292554.266 7425432.79 2414365.795 2575684.436 6540914.52 3449113.403 4513192.438 4493996.786 5665300.737 5743974.216 9504117.712 7693203.085 7413199.84 7701922.397 9140416.854 9402536.308 9204066.668 9160011.847 8157118.204 8467366.631 9772357.851 10612217.74 8914897.125 9145835.964 9292832.422 8731992.697 9063412.388 5632873.363 5728790.888 9556347.751 9246857.999 8938549.177 6416750.573 8636197.739 9827562.946 10602184.02 9490775.79 7808885.814 11203057.15 8475927.735 8519212.241 14883623.74 9095316.763 12127991.26 13029032.54 10397348.57 10246555.82 4439910.064 4363971.236 6714153.891 13955227.95 - - - - - 614.6008 55.6 4 614.6238_24.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88067.26442 0 0 0 0 0 0 0 0 0 0 1003230.348 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230879.8506 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 499100.7025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 437893.7883 0 0 0 0 0 848122.0844 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 954389.7648 0 0 0 0 0 0 0 170188.7527 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1095983.455 1395358.186 0 0 0 0 0 0 0 0 343450.6211 0 0 0 0 0 0 0 0 0 0 325624.4444 0 0 0 534057.1099 0 0 0 0 0 0 0 0 0 - - - - - 614.6238 24.8 4 614.7135_24.1 0 0 0 0 0 0 0 0 0 0 0 0 0 250013.3421 0 0 0 0 0 0 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0 2302276.439 2352196.989 5759259.466 6679132.767 6265079.926 7908952.638 4427860.523 11351512.02 6372613.031 6564939.401 0 5376340.51 4682587.153 3139022.872 7402055.13 6261678.601 9048107.065 9268740.497 4383772.745 1341834.517 3101665.218 2703498.55 5562134.921 8588212.103 1408941.009 5151366.143 7424024.398 6016887.921 6520216.208 7371114.649 8084129.996 7912055.1 6090208.664 6638507.42 7111732.993 8301048.203 3211183.951 5621025.352 3896179.488 6104301.851 2641723.808 3674351.175 0 0 0 0 0 0 2197543.28 0 8297366.313 3881360.552 4768013.445 8283152.702 6869228.886 6596680.545 8950411.658 4243688.731 0 5852338.133 6970572.411 10144658.01 4356080.455 3354100.615 5261990.389 6190015.682 6995848.929 6334466.798 2107701.066 2990901.829 5181574.062 5452610.136 3542971.171 3583500.253 6343505.847 3523114.468 6678219.111 6596236.469 3293977.625 6129039.627 8299863.486 6222988.211 7054073.522 6335876.996 9310642.438 5772498.431 11448194.47 1927581.069 0 0 0 0 0 0 0 0 2295231.436 2424116.795 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2911221.518 7674383.79 2697980.467 3806021.73 5101994.476 4116333.226 6185573.719 3874132.55 0 1259688.154 3769982.425 2478933.974 3068501.578 1568073.825 4265087.489 3802775.25 2543674.793 4604843.757 7021433.893 9097621.806 4525491.447 6272517.462 6124690.376 7353571.925 0 0 0 0 0 0 2258759.039 3689915.016 1944144.026 2314381.969 3471299.692 2903844.302 3741107.574 5837805.035 3081597.958 0 8451305.737 2002982.485 4239735.456 0 3628003.683 6762949.723 4346632.139 1949981.436 3497878.842 3168108.926 2453823.275 2218755.982 2840149.762 6821125.467 5653624.226 6953306.701 7603469.225 5419620.897 5573999.626 3293723.022 8276049.395 4919472.508 3988633.271 5020088.188 7167939.973 0 0 4032815.509 3909646.926 7195651.537 6316153.27 5981160.148 0 0 0 0 0 0 3980916.858 2686875.116 3781666.993 6277920.644 2498137.507 3731005.214 0 9211675.168 1643775.924 0 2260330.39 1766993.304 5111001.992 4976505.634 8483735.415 4724387.445 8162869.947 3902937.168 0 2906599.245 2858342.553 3918766.261 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10874884.33 16214766.56 14231368.12 12189246.3 12317639.98 11854026.43 9622576.64 10509382.55 7557862.199 10808194.53 13587702.96 12802981.18 13249534.93 8034614.76 10775805.26 14456322.11 14760002.94 13905600.63 10615206.53 10643476.88 12206530.84 13301373.8 12732334.98 13925564.38 12235767.67 14769138.07 10749120.74 9388910.788 5858798.545 9524716.218 5944822.104 7267943.829 - - - - - 614.8156 65.9 4 614.934_26.4 0 0 0 0 0 0 619138.3335 1164420.489 1021594.788 1009331.376 1002885.722 1621882.475 3086772.167 1415196.671 1639284.135 0 1358365.592 1160115.215 2480713.975 1165892.256 0 1311545.88 0 2408265.931 0 0 0 2853536.27 644103.6355 0 1977568.512 1679246.811 0 0 1318139.011 0 935782.6386 819554.6918 1120973.395 1275051.417 0 837398.1 1035666.724 1488702.514 0 0 0 0 0 0 0 0 0 0 2596989.492 1592782.419 0 1375414.109 1233893.92 934145.248 1499171.658 1211125.831 2163999.162 642166.3055 942130.024 1704221.185 1095413.781 0 0 694387.8891 4042623.231 1030155.947 0 0 859604.4278 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Dithianon 2M+Na Unique InChIKey=PYZSVQVRHDXQSL-UHFFFAOYSA-N 614.934 26.4 4 614.9456_55.7 10128902.55 0 4262227.356 4143377.474 8361849.769 8920692.608 16629299.74 19616900.15 26724461.36 31777170.05 29736972.78 36007153.95 23794639.07 26035818.91 18254753.75 24080506.37 13507987.35 14307342.45 26505175.6 27232074.75 28951651.89 18552775.51 8634634.549 21144121.14 9176023.639 10483676.51 15731583.94 36507470.46 23774494.27 16468232.77 23534306.16 23142164.12 10926283.17 20517210.19 21201196.19 24776351.49 29895991.05 22790332.17 16209794.15 21520024.02 20486589.82 10851611.11 29152713.37 25591903.71 10009742.53 9875911.419 3903027.155 3852946.894 3762315.577 0 0 0 2808301.035 1733118.938 20725112.76 22030545.34 16486225.65 14006963.41 19504110.58 39683119.51 16446497.56 17416595.46 20064496.43 19445563.05 21188816.55 14109545.41 21362260.91 21560017.1 34107589.51 19504972.74 19436487.25 13077168.1 2353212.197 2830887.541 19403135.42 29654029.72 15475208 24048661.71 22920830.2 20339891.97 23708813.88 25117612.17 26882943.85 24515939.25 17478985.9 36112446.42 24244599.45 16882485.54 14895588.72 20887128.59 12925783.81 16666763.61 8662131.872 5075241.918 0 0 0 0 0 0 1715531.98 2408264.228 29202108.54 18987747.02 15473285.45 16324901.61 23903048.08 21651392.52 30483346.9 16836037.6 5183899.279 23076801.6 26667562.9 29405821.36 20328271.14 14961823.99 16990899.78 26760161.19 23614360.57 23414554.91 1816150.024 2150217.947 25933474.28 14492766.37 23356688.7 19902785.23 19099721.44 11343422.13 29520737.4 24345203.07 18669200.51 18800621.34 28040952.13 18355847.86 28726529.16 24252103.76 26653830 19641523.12 29624159.97 12370367.56 6397762.993 5590964.492 0 0 0 0 1910753.3 1631192.019 6974064.05 7317943.942 23226654.74 20876204.73 15423604.49 20544603.89 21981666.2 14465629.31 10496829.52 18969367.02 23799462.64 26398848.96 19372991.39 26329210.04 18236166.76 17602502 22269632.82 19948304.14 26710412.07 6527829.19 6635304.303 17814499.44 20922150.9 25900252.67 13043714.91 28849706.37 25341882.11 28687754.78 17550665.15 29785910.94 22273075.5 29385640.42 30830692.11 27138328.62 19086682.81 30459491.33 20099187.88 9577722.25 10781678.42 1862863.551 1986453.283 0 12144713.68 C02515 3-Iodo-L-tyrosine 2M+H Unique InChIKey=UQTZMGFTRHFAAM-ZETCQYMHSA-N 614.9456 55.7 4 615.0784_77.7 505658.1988 0 0 0 1223430.612 691619.7415 452382.2283 180111.313 536574.5479 552089.2443 474010.8753 861240.8519 831267.5482 584620.5014 277906.3386 889052.921 1155473.299 331424.2406 263601.4522 384605.9066 389549.963 695274.6137 1187797.665 554470.1673 1271390.64 636391.4081 579295.2658 435055.9403 528452.779 1827923.621 685317.3341 1293787.587 1685776.667 537636.7309 622632.3911 713542.576 274588.3119 319947.1193 501181.8564 482295.9633 605333.0689 698943.5021 554131.9507 577426.8476 1059169.473 450703.7904 0 0 0 0 829188.6645 0 656322.7203 854554.0538 397354.1797 773055.5361 468763.6378 367871.8479 474149.8789 773511.0517 1334755.826 665004.0667 1407180.723 416951.1959 607855.4994 460867.4369 341753.8286 630355.048 555293.1123 622545.3564 858797.1804 110061.3372 0 0 624527.9084 1108695.978 703133.7378 504443.6073 343250.7359 598376.4786 596163.0366 615103.1796 751448.8219 1215960.811 543915.6624 381907.8148 514069.3953 283598.175 393842.5032 628154.7316 838658.736 455255.0787 488191.2153 473136.2299 1148712.146 1188546.645 0 0 2932490.338 636296.857 75440.95863 0 626208.4011 467994.8245 368925.5786 716424.8789 846281.6109 680539.8508 950598.397 486604.6627 932449.5756 355743.47 801699.0845 965740.0664 506436.0516 461773.9734 208165.3875 423697.9175 522090.9736 511497.6516 0 287760.9877 1432185.049 579250.3443 797989.385 767282.4092 618203.8655 651784.7682 1202433.362 808116.898 470090.486 607739.4557 1079166.486 495523.0849 893384.3943 390187.4613 461328.2919 753792.1574 879300.8591 571289.8977 408847.6184 427148.8342 0 0 0 0 0 0 229020.4434 351625.6902 493802.9927 472082.1149 377366.2584 341833.028 649087.5835 589357.0569 465579.3718 746773.0833 661855.6081 529376.2576 594768.8033 1036026.993 1155703.318 685297.5109 698263.8778 546114.101 470670.3848 291999.482 272363.371 568463.8633 608781.557 762107.4323 592469.2228 546082.0735 727390.9053 888696.2241 595056.594 547141.0426 1119911.35 637227.7696 538023.9337 745776.3391 582221.9978 537235.3688 722108.6418 487371.1678 458404.7357 1504036.794 0 0 507484.0322 - - - - - 615.0784 77.7 4 615.0923_24.1 0 0 0 0 0 0 0 0 157666.1314 0 0 0 0 0 787444.3227 0 0 0 7655.949085 592964.335 0 0 0 588307.9204 0 0 0 1117090.027 0 0 0 0 0 0 418506.2328 0 0 46751.42357 0 89113.50049 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235554.9252 0 0 0 0 1893811.061 0 0 0 0 0 920335.0137 0 0 148986.8964 154522.673 311376.4749 0 0 0 0 0 0 0 0 0 194754.7562 170330.2392 405724.2116 0 443541.4389 164446.5687 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217011.8418 264999.4308 209285.7704 159953.6301 247513.7089 568829.0548 0 0 0 0 0 0 0 0 0 0 385175.6824 0 0 0 532075.3156 270226.5014 0 0 401034.978 160589.8519 259659.4646 0 0 0 0 0 0 0 189277.7401 0 0 0 0 0 0 0 0 0 0 0 0 0 191905.1809 434591.8209 0 0 475679.4297 544498.2448 0 0 677602.43 0 356571.0934 0 0 0 233163.4786 138179.1666 49013.98572 0 0 0 223554.1634 285690.6373 0 403386.9692 0 0 0 872243.7675 0 0 0 173754.8418 870066.2108 1563908.748 0 0 0 0 0 0 0 C10483 Phaseolic acid 2M+Na Unique NA 615.0923 24.1 4 615.1392_23.5 0 0 0 0 0 0 0 0 0 0 0 0 620938.9853 0 0 0 0 0 0 0 0 0 0 0 0 0 0 825199.557 0 0 191756.5387 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149837.1562 0 0 0 0 0 0 0 0 410652.8827 363518.8131 467791.1882 0 0 0 0 0 0 0 0 0 257956.8766 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1003912.718 0 0 0 0 0 0 0 0 0 0 0 0 222809.3657 0 338997.8485 0 0 0 0 0 0 0 257597.4181 0 275145.1962 73407.24924 0 244462.1559 26144.2583 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354283.76 432658.2643 0 0 0 0 0 0 0 86961.37394 0 0 0 0 0 0 0 0 0 0 0 0 1042166.101 0 142690.5385 186996.3808 510427.9787 150070.5741 0 0 0 0 0 0 0 0 0 C05622 Malonylapiin;Apigenin 7-O-beta-D-apiosyl-(1-2)-(6-malonyl-beta-D-glucoside) M+H-2H2O Unique NA 615.1392 23.5 4 615.2578_23.7 0 0 0 0 0 0 0 0 0 0 243335.0226 0 0 350357.8198 0 0 560718.3937 0 0 0 0 0 0 0 0 0 0 424425.6678 0 0 375477.9676 0 0 137145.0513 0 0 1169310.075 148209.4699 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1510581.249 0 0 0 0 0 0 2407021.037 234312.9954 0 168475.6774 0 532365.0111 514305.0618 0 0 4311969.631 0 0 103431.2077 0 0 212511.4195 708467.9512 164188.3969 0 0 336313.0498 708403.3435 0 0 238168.3876 0 0 0 0 0 0 0 0 0 0 0 0 364705.1671 0 0 0 0 0 159024.7882 0 0 0 827473.7145 0 0 648934.1427 0 0 0 261505.8894 0 0 3064121.427 407369.5494 406636.8304 0 0 649185.4672 0 0 0 996595.3301 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196206.3729 0 0 423156.5531 287534.0592 177092.6612 0 0 425763.6033 205105.3293 248910.3793 383940.0352 0 0 0 389363.5898 335030.5512 0 0 253741.1958 0 507597.2002 435088.5528 240624.5179 571067.887 252743.32 254503.3733 322919.732 0 420079.5033 0 551517.7045 1208156.486 219204.9148 0 0 0 0 0 0 0 C11684;C13851;C18021 MET-enkephalin;Methionine enkephalin;BRL 32872;Pheophorbide a M+ACN+H;M+ACN+H;M+Na Multiple NA;NA;NA 615.2578 23.7 4;4;4 615.2811_23.2 0 0 0 0 0 0 0 1923340.724 0 0 0 0 243584.9047 0 990507.5376 0 0 0 552884.5825 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 495906.3464 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 619586.7957 0 0 0 0 0 1571045.007 0 0 0 0 744184.948 0 0 0 2086720.435 0 0 0 0 0 0 0 0 0 0 0 0 0 0 482576.2985 0 0 328050.3969 2461020.575 0 0 0 0 0 0 0 0 0 0 0 0 0 0 574360.195 0 0 0 0 0 0 0 0 0 0 0 0 0 566355.9874 1675848.569 0 0 0 0 438283.7698 0 0 2113903.033 920671.5829 0 0 0 0 0 0 0 0 0 297707.8076 0 1556159.906 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1871534.147 0 0 0 0 0 0 0 0 0 0 93269.19106 346329.9398 0 0 1156649.888 0 653982.3088 0 0 0 0 0 474477.8437 0 0 0 0 0 0 0 0 - - - - - 615.2811 23.2 4 615.4397_26.3 0 0 0 0 0 0 904517.4412 492409.5077 770194.1209 416309.0135 967857.1467 443154.8316 1877093.496 828491.7025 1039739.922 586142.673 796947.3846 1109455.624 941937.5013 734386.8536 251235.836 1206577.497 0 905841.2631 0 0 631346.5211 1698585.683 155636.5049 20277319.92 1210636.91 1208097.735 292358.7026 483531.19 1982464.023 0 1005662.292 737924.2347 454440.1934 771048.8886 369681.6695 1118167.888 638773.9115 1100100.923 0 0 0 0 0 0 0 0 0 0 1684323.396 597545.3892 0 387837.6109 1379579.928 973598.6677 1211579.384 1104477.826 1610863.609 130663.7078 0 3039351.309 764579.0541 957413.8671 2501489.532 0 6398880.894 2189786.837 0 0 1470075.742 2088849.309 2323397.104 4390029.705 1128922.039 0 1703958.358 1684633.716 2527458.771 1668458.254 1315488.663 678723.6828 1187880.802 267043.1549 1130630.958 0 717995.0445 1574910.954 0 0 0 0 0 0 0 0 0 0 827382.1063 1158410.174 0 2450568.521 1246287.335 7163391.461 3936672.798 2379012.561 1266281.576 786349.6176 966510.6378 1264398.087 729406.1596 577762.6478 3025464.508 1846127.669 969348.9521 540694.5244 0 0 0 969275.2297 976233.0831 1034342.426 280954.876 0 1550822.884 1650634.757 0 0 5315250.503 2481983.798 246659.6681 2252157.628 304637.024 915649.2819 1351634.337 1232346.657 0 0 0 0 0 0 0 0 0 0 921835.264 645519.5602 620989.1685 577378.5155 751925.9446 482521.2254 12306184.09 12282458.25 825403.0489 599545.8078 1065464.868 661992.5643 0 1061642.16 1075173.525 875773.2446 849559.1957 0 0 735570.3926 768091.9717 970994.8139 719858.3354 724984.5829 782131.9391 1144062.525 745521.7833 1244376.174 891609.9611 781935.4738 771598.093 990388.8145 645634.1649 596022.0687 439845.7397 0 0 0 0 0 0 - - - - - 615.4397 26.3 4 615.455_25.1 1883330.698 0 0 0 0 0 0 0 0 890742.285 0 0 0 261572.0168 0 0 0 0 0 675622.7114 0 315532.0065 0 0 0 0 0 0 0 0 400992.4799 0 0 0 526313.3231 0 882027.6162 0 0 550122.4838 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1045927.281 491420.2822 0 254163.3129 662870.9432 326104.2907 0 0 524757.007 0 0 695622.2356 693236.4766 473451.3051 737968.5806 400700.4628 1665862.834 0 0 0 366465.8152 334613.4198 510240.6202 749418.1196 0 324240.2583 0 437859.1556 1177345.663 0 0 249850.5948 367272.3677 649427.8168 606547.8613 2229957.872 702909.6519 0 0 0 0 0 0 880363.1644 0 0 0 0 768726.8192 1195309.528 0 378553.5694 0 0 2535291.773 876048.8158 0 0 274949.3507 171681.4756 0 523638.4228 394545.1758 0 620824.3567 1406350.46 0 0 174058.4334 132501.6822 0 0 0 745693.6841 356871.013 0 0 0 0 769132.9903 0 0 0 0 927889.7424 0 0 1350292.336 0 0 0 0 0 0 0 0 701232.1404 199104.742 194004.6094 560811.4752 607966.962 0 0 0 288045.4161 449744.2866 0 331179.9692 673951.1663 0 2630281.125 316905.1775 0 0 0 0 0 1739768.511 294855.2592 712455.075 0 1424893.015 0 1431908.542 0 1084486.879 417308.6082 865271.1106 0 225594.6707 172597.5609 0 0 0 0 0 1728561.727 C15895 34-Dihydrospheroidene;Methoxyneurosporene M+2Na-H Unique NA 615.455 25.1 4 615.4953_25.2 2644589.487 10749283.84 6817758.735 12049985.99 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5591051.839 6479253.959 12244026.55 7649331.342 7913301.265 11331649.69 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9216258.826 8281283.675 12667725.85 8054871.956 10713240.9 10743195.13 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8233269.337 7799616.97 12077124.55 14869784.25 7031707.323 6426891.235 0 0 0 3309212.445 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7473091.486 6835814.455 16245402.63 6219439.174 - - - - - 615.4953 25.2 4 615.5681_29.3 0 0 0 0 349952.3285 186977.0452 274798.9058 265149.1656 1376561.524 289415.7408 533568.0215 634603.4341 554838.0764 653323.7309 705896.7036 226641.4855 468144.0491 311964.0496 181867.5651 609613.04 323909.3114 767010.5466 470147.0861 761456.8757 260462.5024 289649.407 441691.2322 517187.6011 1135580.29 0 340689.2464 884041.9713 253909.0808 529410.884 0 0 475682.758 537008.0898 552191.5734 1053336.207 254131.819 271152.1699 347165.3686 452802.431 214415.4707 251825.8515 0 0 0 407971.5673 0 0 157173.4987 278760.9738 732017.3327 706921.4848 411002.8202 528789.5015 798421.4333 397356.6927 164632.4996 312646.4427 718164.1692 433121.313 610013.2189 227314.7994 297795.4567 437323.4887 469814.1734 609831.5633 273313.0172 271743.7068 94535.97113 451649.4701 704687.1496 453270.3969 544726.9989 832424.6788 545257.1366 459168.9278 480217.877 701884.7486 587502.755 207440.0525 886407.4725 320225.0739 436012.5456 487418.5106 668747.0049 277242.4244 1062380.977 903882.3409 286875.874 260722.3172 0 0 0 539653.4282 0 0 36191.60939 55031.26692 322638.0801 456921.1166 737249.0486 347356.2049 692120.9529 476187.1574 0 0 0 541312.1782 591404.2126 340134.9791 1073207.279 705159.9099 513860.3168 538751.0058 0 323102.8338 135936.9836 685015.2486 1102570.478 514047.8598 857541.2551 670920.1825 284995.9043 0 0 604593.3682 358663.3645 386110.7117 685070.2394 593643.6483 0 536520.1881 430697.9286 1115700.539 193807.1276 440503.9235 223877.4091 140274.2743 0 0 0 0 0 0 140186.4526 162653.7643 428888.7901 665182.7723 587882.065 728910.6769 582301.2939 441626.7279 1254141.802 0 699185.8824 243038.7319 183992.612 224548.9712 167164.4972 940429.71 1036731.496 467989.6475 974049.01 84378.74162 375275.9069 427867.6239 683460.5096 1005112.822 198463.2988 1023128.929 584726.3342 0 706734.2083 843335.3167 0 392804.3969 589894.6334 971988.3046 287635.6613 775337.1806 262399.7359 119080.7572 0 0 0 0 0 - - - - - 615.5681 29.3 4 615.5731_27.2 1940761.444 0 0 0 365939.2602 312366.317 2211833.873 1240718.838 873225.4506 846061.406 724221.767 653995.1824 755072.2847 583837.7496 1004689.997 697916.4855 1168604.168 1257112.884 872286.7101 794862.5993 556351.1441 655932.0942 827072.0704 624063.9632 359370.2858 249839.2164 846824.2846 538338.1075 754062.404 932739.0372 581550.8813 604947.3707 507809.2669 441659.7635 391952.6903 0 514046.6222 393488.6103 774527.5662 2238184.004 517505.3144 363308.4006 384392.1726 489953.0921 356279.2247 291890.5501 0 0 0 1663565.705 0 0 1153724.515 754174.5253 688484.1936 1652251.814 1904644.673 1918259.121 872473.8662 1531764.997 1257283.755 828468.2912 752351.5669 642494.0621 506349.9467 819132.8697 927032.382 629532.6468 810042.4278 553863.822 653098.6553 490473.126 449271.1659 501148.9256 566723.0395 562375.0198 596959.578 811340.3772 513786.9604 0 581422.9249 622932.5853 710810.3616 622911.002 619944.1288 0 554349.3539 720402.2001 555779.0167 616884.8349 762660.6349 0 247697.563 217189.8497 0 0 1156389.222 840716.4216 0 0 1244199.834 1279590.895 328470.6555 0 359430.6566 865943.9172 897282.7653 0 873222.5551 290806.0039 547575.0357 902914.3973 834535.957 890119.992 895476.1914 938096.0896 864674.4878 0 872054.7614 660331.9252 1785560.659 1480833.57 3862.106597 6619.736179 1198397.723 1536814.493 759934.3652 925013.2932 0 1057612.513 725140.667 498180.3583 1161599.007 800421.4391 260608.0162 1106166.409 614609.0902 825182.4271 721564.108 934963.1704 512838.7616 373242.6889 0 0 0 0 0 0 1083591.861 775272.4198 614113.5462 1156946.088 0 950308.832 983703.4196 1193499.897 817705.7508 0 690083.036 881386.4465 358442.8953 451042.699 165320.6235 647466.0175 988072.8475 553041.5172 998921.065 857230.0201 641611.8669 433740.0484 619326.8202 766074.3451 2100729.336 1317098.232 306467.9636 0 730083.7765 1163375.15 0 979094.4875 684869.2545 833156.8113 1353886.979 667065.7765 293917.3386 255669.7481 294469.9234 0 0 0 0 - - - - - 615.5731 27.2 4 615.7605_24.6 0 0 0 0 0 0 0 344662.359 0 0 191347.8978 0 979617.6291 0 0 0 0 0 363218.58 355042.8083 0 0 0 0 0 0 0 0 0 3685365.871 0 0 0 0 356203.8647 3401055.032 255698.2636 0 566479.1443 0 0 0 0 810645.8947 0 0 0 0 0 0 0 0 0 0 1037438.618 869819.5568 0 0 2048229.857 0 305801.0265 834498.9411 0 0 0 0 0 0 1464979.566 0 208079.8127 1177785.524 0 0 957630.3737 657040.4006 2604236.081 245526.568 441416.4723 0 0 0 0 0 0 452983.2835 0 0 0 0 672341.0967 0 0 0 0 0 0 0 0 0 0 0 0 468763.9429 217468.8064 177320.3472 5252358.055 2143326.235 551687.9663 324792.2773 0 535737.959 0 0 113567.7074 0 584174.0817 0 631212.4952 0 0 0 1340061.277 1234483.217 0 0 259117.9237 493446.0916 582294.1284 0 604458.4761 0 882014.6751 0 1630788.769 0 0 1043477.859 685792.8731 738666.1503 0 0 0 0 0 0 0 0 0 0 463213.5742 355838.1377 551039.1597 401122.3824 0 0 2493217.245 2170362.42 0 227067.2679 1054800.246 407142.5077 0 0 110532.727 305892.6807 116804.4158 0 0 0 276427.7811 0 379520.8394 0 403939.8932 2815040.738 998072.6063 2468786.436 683904.6364 656593.3081 722346.3548 272496.1811 0 0 0 0 0 0 0 0 0 - - - - - 615.7605 24.6 4 615.8203_66.2 0 0 0 0 2557433.289 3196429.962 1923033.825 2066750.259 2646719.955 2443822.365 1919792.638 2202581.5 1712611.365 2107205.803 2267363.026 1975244.807 1626473.724 1995354.864 2473885.095 2022519.217 1400872.037 2504369.016 1644535.537 2100244.243 3382659.085 2636487.349 2189946.069 5935051.73 2097108.139 0 1805933.363 2895839.983 3171002.338 2146881.556 2136748.29 1364072.267 1191070.022 1802812.763 2126837.534 2386719.313 2598567.992 2253948.092 2241904.682 2113032.704 2203910.82 1893747.727 0 0 0 0 0 0 1826744.51 1971087.281 2740571.292 1485414.765 3292308.364 2651325.68 2310435.751 1760094.116 1712476.636 4763033.057 2115963.715 1853581.364 2371841.965 1632277.026 2212096.515 1643937.763 1856821.158 1761509.512 3309545.595 3775541.93 1550726.1 1884474.265 2113869.685 2175061.243 2340927.354 2011495.763 2212617.572 2200900.807 2259775.625 2299622.781 2087572.796 2081259.539 2642362.32 2113576.24 2718018.095 1869506.5 2856886.272 2246170.031 1816274.008 2229423.04 1519921.793 4372343.376 0 0 0 0 0 0 977726.2571 1110277.814 2869710.589 2632326.582 2183075.735 2342934.899 4140637.292 1113360.441 4363306.268 0 3781121.885 2864134.428 2924638.288 2259188.484 2661257.484 2331841.624 2080566.951 1656131.539 2296281.282 3680896.797 1244714.738 1405081.239 2846993.084 2370093.984 1789682.781 1455190.376 2101055.263 1714410.295 2941593.867 1590272.258 2259116.721 2259237.537 2531681.816 1000109.02 2641936.454 2480961.331 2368735.484 1972677.31 2740539.61 1701562.916 2424450.305 1519175.192 0 0 0 0 0 0 1766751.723 1767161.487 2406358.269 1809117.921 2289224.177 2143049.474 1796569.172 2947819.046 2406489.646 3085070.641 2340342.723 2459082.199 1853158.198 2611960.732 2594799.059 3554862.756 1160517.619 1998057.163 1540359.54 1884803.951 1842931.994 2549503.186 2491374.464 1936612.902 1460461.332 1931168.577 2576823.271 2283019.699 2633257.02 1370790.727 2232849.502 2040727.001 2516666.774 1391200.747 3273142.253 2140040.431 2252279.907 1819095.652 1629928.531 856746.5382 0 0 6740794.078 - - - - - 615.8203 66.2 4 615.9278_26.4 0 0 0 0 0 0 3756491.494 6668721.346 8316483.467 6278415.702 6801880.111 7492233.425 12001099.24 8407205.712 8070697.988 6783192.663 8044670.793 6992257.485 11080796.51 7979263.352 4754877.638 5671099.652 0 10565556.56 0 0 3825288.266 15374820.76 3353864.549 14645147.17 12177515.3 6030977.114 0 7079055.194 8432480.028 9092504.407 9134832.24 4509307.094 4326214.059 7901431.406 8617308.372 5690277.858 6566211.788 5583139.287 0 0 0 0 0 0 0 0 0 0 12395614.79 6533554.153 0 8035173.466 10411466.93 8290880.47 6594131.959 6371161.468 7446935.322 4143119.874 4828263.744 9854595.53 6219951.749 6008288.241 8269953.98 3417894.574 18527623.58 9090945.621 0 0 4542016.781 8632734.31 8038522.875 5073080.872 6971219.853 3860736.971 9613440.409 7002990.235 12398045.91 7460455.582 8876246.233 6909988.979 6486405.567 5584765.677 6705963.48 5098908.619 6861414.885 6906279.593 0 0 0 0 0 0 0 0 0 0 6594635.719 8772028.151 5228273.852 4557819.162 10595279.96 14592352.7 18003535.49 9399655.981 5846797.04 4026792.076 8406208.629 8064108.957 10630692.47 7616573.498 6075116.738 6780751.39 8342350.155 7106978.545 0 0 6331418.01 6967199.473 7636659.043 5718225.066 6075208.839 6117996.882 7482848.073 7984229.052 6040003.823 6854317.93 12407198.34 13794364.92 4994158.462 2217772.602 6501922.647 6421449.198 9197018.849 9228199.981 0 0 0 0 0 0 0 0 0 0 8291313.639 4997267.034 4660245.929 5392191.684 7766982.388 3948789.618 9020401.832 12158569.52 10005117.24 4546666.273 6551171.039 5598720.163 0 6033783.159 11071407.73 8927176.91 9871019.474 0 0 9902633.285 6060271.06 11483448.25 7095011.194 8351412.889 6423104.294 10374888 8234905.812 16099337.41 9113224.157 10012621.44 6202487.008 10937383.72 8169658.664 4407453.451 3618574.114 0 0 0 0 0 0 - - - - - 615.9278 26.4 4 615.9399_25.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15870332.02 0 0 0 0 0 10279572.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1061378.566 0 0 0 0 0 0 0 0 0 5220412.735 0 0 0 0 0 0 0 0 0 0 2968898.423 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1289779.241 0 0 0 0 0 0 0 854777.0141 0 0 0 0 0 6082877.559 0 0 0 0 0 0 0 0 0 7977325.954 0 0 0 0 0 0 0 7249921.215 0 0 0 383414.518 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14212945.09 19185079.31 0 0 1139352.407 0 0 0 0 0 0 0 0 491595.7236 0 0 0 720077.5008 0 0 0 2908297.333 0 0 0 245668.5188 0 0 0 0 0 0 0 0 0 - - - - - 615.9399 25.3 4 615.9524_62.5 1036122.027 0 0 0 0 364233.5238 1136524.995 1126146.363 1862345.874 1931727.955 1493387.636 0 2231070.345 1237683.339 0 793720.453 0 444755.4342 1561751.854 1403974.303 1869534.822 0 0 239528.1083 0 0 1988926.341 2388191.874 1085346.722 0 0 2558578.999 230175.6194 2364238.718 1230586.759 0 3002790.141 1434345.894 1029634.38 0 2081763.513 0 1655623.19 493914.7987 0 0 0 0 0 0 0 0 0 0 0 1180850.683 388623.6994 932347.5874 813755.3188 1596276.25 869478.2734 473091.4426 0 1081411.526 696345.9681 0 2049012.776 1042031.333 2176109.957 711881.313 1433614.377 0 0 0 1906349.621 1871872.469 2014554.428 1187047.529 2310433.754 649150.8008 1032748.665 979741.4585 2960813.335 3259646.466 646747.5506 871188.2896 1645932.049 1531748.486 0 1036315.641 506580.1157 1599456.675 0 0 0 0 0 0 0 0 0 0 1565563.547 673518.2645 1552381.654 859111.3135 1840585.412 1454143.615 0 0 0 502658.8379 193113.4385 2541052.301 1518186.345 1937903.575 0 0 980562.6875 2800592.123 0 0 653360.6587 0 2157343.331 2361061.667 1106231.247 0 582245.8414 1389131.261 644260.1077 1941318.553 0 1170832.952 3358833.416 484867.1 1445075.372 888490.9946 1895102.072 147833.1718 0 0 0 0 0 0 0 0 0 0 2867384.403 0 0 1571103.269 1926258.514 1760078.85 0 0 1246993.005 967824.9128 513361.0501 0 889657.801 0 0 518582.8398 0 0 0 0 410453.2582 0 0 1127215.523 993334.765 0 0 538815.551 1269496.076 3643342.464 2156930.843 761970.2575 1350084.279 2219377.809 618805.2329 0 0 0 0 0 1292534.273 - - - - - 615.9524 62.5 4 615.9967_71.8 0 0 0 0 713493.055 302460.2291 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283827.661 3846805.961 421884.063 371777.2801 0 0 0 0 0 0 1543271.762 0 0 0 0 0 0 447404.7397 0 1553357.469 0 120003.9683 497991.1465 426823.9366 0 0 0 0 0 0 0 3174004.415 0 0 0 0 0 0 0 0 2917977.336 0 0 0 0 0 0 310325.1104 0 1224794.472 0 0 332159.7539 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217091.553 0 143089.0331 444054.2348 269841.6585 0 0 0 0 0 0 0 0 0 0 1073244.764 0 0 0 0 698910.9774 164286.7578 0 2194239.809 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1220894.967 0 0 1278493.345 0 0 0 0 0 0 0 175595.1241 202891.0233 0 0 0 0 0 0 0 0 0 0 0 0 386882.4202 0 0 0 0 0 309431.4145 0 245816.543 0 0 491058.3442 0 0 1323741.171 0 0 588491.1894 0 0 322757.1929 0 0 0 0 0 0 0 0 0 711387.6726 484034.3633 412021.1708 0 0 0 0 - - - - - 615.9967 71.8 4 616.036_23.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270411.9066 0 0 0 0 667615.7904 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98808.37388 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1217294.9 240822.2275 0 0 0 0 452972.8601 500606.6962 0 0 0 0 313398.8416 0 0 0 0 0 987984.659 0 0 0 0 0 0 0 0 0 0 0 139818.9598 0 0 765113.3117 0 0 0 0 0 0 0 0 0 0 973156.3737 0 0 226539.3596 182379.5263 720398.0322 230127.9427 552759.4663 848744.5963 0 179074.4629 0 0 0 0 1557955.106 505198.5768 0 0 0 97862.19735 446640.2176 0 0 135444.557 593982.4708 0 0 0 0 0 295734.5598 0 129051.4631 0 116548.5326 283487.3478 0 0 0 0 0 0 0 0 0 0 0 0 239280.0591 0 623123.862 0 0 0 494149.2426 474415.7261 0 0 0 0 0 256697.0831 0 794776.6981 0 0 0 0 732824.401 774408.7996 0 365156.9338 338678.4223 0 601348.1191 0 0 30936.4431 60066.89538 0 0 0 0 0 0 0 0 0 - - - - - 616.036 23.9 4 616.0962_24.5 0 0 0 0 0 0 87244.88284 387586.2813 0 366638.8682 406109.3468 484220.4168 605241.6865 239543.7006 451893.7238 534363.031 272581.4807 441106.0451 438729.6975 343779.6798 452438.5249 121022.2073 0 0 0 0 239883.8156 856092.5864 310609.5565 0 734605.7157 304962.0024 0 297357.073 498317.0163 1225590.466 295608.8409 173562.7691 752254.3223 400809.622 435442.7196 563550.5177 181303.8131 373979.2828 0 0 0 0 0 0 0 0 0 0 0 354671.4893 0 543721.3731 669728.068 200434.1441 835847.423 0 0 0 626694.0351 418334.541 632162.3212 299028.5253 624543.58 124177.0713 1352013.837 412502.5499 0 0 140061.0589 235846.014 668448.5008 426330.6751 327774.4243 203773.4846 473354.709 286232.8532 814093.5582 669859.08 819818.9799 459966.5496 687161.4685 245662.1399 0 187544.1238 455003.4909 386445.8196 0 0 0 0 0 0 24036.01713 0 0 0 351935.6271 301742.0462 52775.20006 273533.1656 675391.2926 702120.8608 1182929.046 543584.3086 158226.5399 295862.6626 482778.1271 237935.3693 853146.526 0 361126.4421 467959.8813 265079.2761 222893.9341 0 0 358027.2773 459213.2605 814586.8282 393395.6946 308094.0233 517652.8335 997063.9916 555411.5254 377685.0554 1102758.91 884090.8419 753866.9369 339283.3742 114272.7953 236612.9813 303519.9153 415868.2804 0 0 0 0 0 0 0 0 0 0 0 347109.8145 246069.2034 241977.6193 225493.5967 425358.0083 233202.9587 1302573.755 0 427814.3549 542205.5486 249063.4039 300852.6626 0 454636.023 423087.8043 1347584.242 194243.206 0 0 365481.1019 342000.937 617347.6116 353331.8733 248992.3758 202738.4079 640734.4603 394636.1645 646330.7373 597399.1337 444630.3725 587496.9637 394441.9395 394452.2263 222005.6287 0 0 0 0 0 0 0 - - - - - 616.0962 24.5 4 616.1761_39.2 0 0 0 0 1316689.161 894126.6676 0 0 121875604 0 6456477.98 0 0 0 0 0 0 0 0 0 0 0 0 21848048.14 820078.046 678513.9399 0 0 1761869.087 1674467.605 0 0 0 0 0 0 0 0 0 0 0 0 0 3037632.692 1637557.781 1223020.077 0 0 0 0 0 0 2214416.641 2213633.455 4927351.302 2082471.672 8234719.941 0 0 0 2800188.119 57607123.8 224247639.3 11109582.5 0 0 0 2888986.842 2003921.249 1965295.335 0 2076127.486 2253765.758 2008346.771 0 0 12597469.81 2927022.949 1989262.288 3078756.086 0 0 0 0 0 0 0 0 10900251.06 1897204.854 0 0 2285333.862 2429964.785 0 0 0 0 0 0 2512542.136 2411913.91 1925052.632 5888340.817 0 0 0 0 469694.125 0 0 0 0 0 15579486.36 139780043.7 4057632.334 0 0 8270532.025 2439855.662 2652073.014 0 8284659.134 0 2279806.742 0 961497.5217 3419364.113 0 0 0 0 0 0 0 0 1344134.285 0 51283440.8 5509392.211 3647527.784 0 0 0 0 0 0 0 262689.5949 2064567.207 0 179294028.6 0 0 0 954421.6118 2943770.485 7244153.5 0 0 0 0 0 0 0 0 155542.724 0 0 0 7583244.703 0 0 0 0 0 0 0 0 0 0 0 0 0 828667.5894 890037.2315 0 0 0 0 C18641 15-Demethoxy-epsilon-rhodomycin M+2Na-H Unique NA 616.1761 39.2 4 616.2367_23.4 0 0 0 0 0 0 0 645103.1455 0 0 0 0 136652.8348 112840.3749 261392.3007 0 0 131526.9715 254925.8797 428588.4354 0 0 0 0 0 0 267401.8335 553981.9381 0 0 147038.4589 151130.1175 0 225018.1875 0 0 184601.0097 172237.2973 0 266187.6464 0 127293.3606 145468.929 0 0 0 0 0 0 0 0 0 0 0 153890.6064 274537.8773 0 0 224336.4197 167448.0067 458063.8971 125826.3181 0 308802.239 208500.619 537589.7934 176333.6327 0 205849.4477 213212.5664 362275.4544 266108.2025 0 0 167450.2249 0 266997.1841 280081.9972 185657.2182 0 1175673.141 302099.7566 192043.7388 250146.2142 373094.3133 0 242118.0229 0 200789.4986 0 187069.5578 197070.7854 0 0 0 0 0 0 0 0 0 0 0 0 0 165709.2638 0 287206.1724 570438.6031 0 639748.6335 0 0 0 897088.9805 283661.5405 249490.7666 0 273894.479 197324.0062 0 0 0 0 319813.3977 305046.8628 666987.5574 77640.53167 0 710511.3877 0 504585.3212 534668.2801 1960803.615 2678440.692 576848.0939 0 47349.33494 213062.2001 0 0 0 0 0 0 0 0 0 0 0 8397.722341 57850.41455 0 263827.0991 555644.6122 240026.1888 0 0 0 85215.38923 450689.5835 193644.6447 0 0 792184.7075 864930.2403 1249728.617 0 0 0 0 0 159194.4035 395892.9594 0 0 0 997028.3556 0 62830.0169 93947.60675 252914.1002 155980.1647 0 57023.69189 0 0 0 0 0 0 C12937;C18684 Clocapramine dihydrochloride;Landomycin D M+ACN+Na;M+NH4 Multiple NA;NA 616.2367 23.4 4;4 616.2649_23.5 0 0 0 0 0 0 217038.9092 0 0 248793.1617 0 799890.2417 287419.3385 358195.3939 0 0 0 0 395179.224 442794.5339 0 287841.0072 0 190695.4244 0 0 632774.8163 496918.8339 0 0 558306.0667 210955.2817 0 90412.5384 581732.4098 0 258304.8093 159845.2753 1457527.083 0 0 181374.9407 0 0 0 0 0 0 0 0 0 0 0 0 405571.513 187246.265 0 659439.5155 65146.95359 137153.3654 366782.3574 163050.4884 142653.8172 0 239603.9728 648238.6805 255100.3929 0 144097.1809 219671.3052 277547.1237 92366.06049 0 0 0 747261.426 46377.9484 97234.03842 415556.7236 0 663486.8607 814415.2861 622055.3611 0 318029.1007 326980.7566 204271.0958 93735.13488 152143.3599 388729.1578 104874.0622 35667.50386 0 0 0 0 0 0 0 0 0 0 125985.0035 322283.629 101575.1023 96229.4286 571569.4547 1125016.365 522560.2726 256593.1174 215092.8682 0 213204.1574 188564.3137 170686.8398 239332.1711 129482.5291 550644.5582 304474.8901 281607.8077 0 0 259458.3338 96782.56875 232139.3928 183490.4495 1014221.389 153066.0459 0 176852.6374 122348.7037 213500.6176 127807.5879 443480.1436 337440.0081 309710.3531 0 508660.9472 409561.6054 0 0 0 0 0 0 0 0 0 0 0 64719.12669 856187.3119 0 0 643141.851 0 0 0 436264.3342 801133.1412 660574.2325 0 0 0 266588.7751 720630.5907 203563.4866 0 0 134190.3533 115242.8288 0 152336.4673 1135383.789 239911.0105 484830.7162 225543.5695 662437.6254 0 188175.7243 264213.5172 139746.8243 488806.1438 0 0 0 0 0 0 0 0 - - - - - 616.2649 23.5 4 616.4213_28 0 0 0 0 0 0 0 594333.8871 0 0 325257.4672 0 642406.8593 0 0 0 428414.4344 0 0 782914.3872 0 388646.1079 126031.2073 1117906.218 0 0 0 0 0 28728388.85 0 0 409682.0385 280046.6169 853334.2093 23765116.5 790258.024 0 0 0 207188.4974 504705.3332 0 466046.4663 0 0 0 0 0 0 0 0 0 0 0 0 284010.2229 6015549.266 0 0 0 0 0 2086258.58 0 2865761.024 1612007.501 0 3239535.13 0 10741949.03 4294110.372 0 0 0 3887363.507 6610247.425 0 0 0 0 0 0 0 0 0 0 2980932.616 249518.0413 2606411.031 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3250393.644 4009169.312 2025938.855 0 0 0 0 4197601.271 1992852.076 5391679.232 1507043.054 3602803.099 3303333.301 1806512.273 0 1255669.659 0 0 1233675.943 0 0 0 4080526.895 0 0 2140735.041 0 0 0 0 0 0 0 0 0 1827036.844 0 0 0 0 0 0 0 0 0 0 467661.5732 0 0 0 0 0 25482415.68 24102069.66 0 0 0 0 0 0 0 0 0 0 0 713093.0444 910234.7202 0 0 0 0 0 1139906.455 0 0 1071699.586 530988.49 0 1431183.854 0 523445.7581 0 639842.7786 0 0 0 0 - - - - - 616.4213 28 4 616.443_25.6 0 0 0 0 1541328.151 1839828.781 6344582.805 5882688.939 21747112.9 5829853.079 5969348.636 7246131.636 15747622.58 10077705.69 10609698.13 13101824.84 9891931.255 6797874.805 13387704.29 8083849.883 6960363.58 8675163.319 0 8758441.762 1796245.401 1897090.3 5432989.051 12001500.88 5316715.141 0 10260193.94 5000706.261 0 5691810.934 6970686.509 0 7175648.993 9889730.428 4901032.376 10745882.72 8791766.694 5667992.171 7972534.581 7361445.076 1714651.31 1395224.778 0 0 0 0 0 0 0 0 13205293.08 7880585.529 0 5590295.885 7058232.433 8223371.855 8447858.264 7272829.454 24463171.48 3693658.334 6295827.902 9402140.981 7055639.786 7188834.899 6935919.666 4568770.891 12202743.3 9818937.776 0 0 5519678.322 9229709.576 7268088.472 8837564.401 8051771.539 5692497.881 7504858.159 5273072.928 9189080.884 6265214.405 7794885.85 6950070.212 8446679.488 5219824.834 7514174.125 8174757.381 7974544.074 8968345.253 2278223.855 2143751.137 0 0 0 0 0 0 0 0 10599956.39 12343696.68 7162019.375 4563915.034 8488586.368 14232497.8 17756043.47 10379664.88 3824467.931 4366962.505 5639112.091 10795874.96 7635167.027 10173755.84 6642558.133 10713949.44 11862527.52 12778845.88 0 0 5234384.683 8545322.783 5540704.727 8821584.956 12001202.87 5739101.376 6822849.403 9616532.902 5966358.705 8518757.992 10915631.55 11154853.85 5685629.145 9091219.803 9173652.595 6136595.695 5937722.296 6757061.223 0 0 0 0 0 0 0 0 0 0 9927451.35 6899320.295 7424651.727 7430631.844 6418590.393 4230398.407 0 0 13453434.58 5898476.886 12227325.95 8367207.739 0 6939725.875 16509696.91 14398712.56 10425619.72 0 0 9410562.042 9148572.573 13101928.34 5807438.197 7008839.767 9260991.56 8948528.671 6070848.775 20844218.83 6866111.334 9181301.229 10784472.73 14542254.82 8128924.405 4455582.993 3098121.163 0 0 0 0 0 270681.431 C08587;C08590;C08591;C08603;C08605;C08611;C15860;C15874;C15981;C20331 beta-Carotene 56-epoxide;56-Epoxy-betabeta-carotene;Zeinoxanthin;3-Hydroxy-alpha-carotene;(3R6R)-betaepsilon-Caroten-3-ol;beta-Cryptoxanthin;Lycoxanthin;Citroxanthin;Mutatochrome;Rubixanthin;1-Hydroxytorulene;Myxocoxanthin;34-Dehydrorhodopin;34-Didehydrorhodopin;1-Hydroxy-34-didehydro-12-dihydrolycopene;alpha-Cryptoxanthin;(3R6R)-betaepsilon-Caroten-3-ol;beta-Carotene-1515-epoxide M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple NA;NA;NA;NA;InChIKey=GFPJSSAOISEBQL-FZKBJVJCSA-N;InChIKey=ABTRFGSPYXCGMR-AXXBKCDFSA-N;NA;NA;InChIKey=ORAKUVXRZWMARG-ARUPUTRQNA-N;NA 616.443 25.6 4;4;4;4;4;4;4;4;4;4 616.4635_26.3 0 0 0 0 0 0 8565859.508 9724713.479 18924816.72 7978082.108 10237949.08 12414482.41 17557727.95 10135144.99 18042886.63 24505621.5 20637503.9 9568103.625 13882691.05 9902161.92 9826230.301 9923451.812 0 14779462.4 0 0 10496078.67 19561137.26 8058419.358 0 16070725.66 9277885.206 0 9190707.226 12125012.28 0 13681217.07 13097788.36 11496215.73 11138029.99 11941407.66 8865840.647 8677492.976 12654133.13 0 0 0 0 0 0 0 0 0 0 14938938.05 8200991.626 0 9942738.434 11926179.2 11443314.86 13109973.16 8494441.703 12195706.55 5592515.744 8682171.231 15061708.86 13378367.85 12902547 14145556.49 7151241.433 21383804.19 17244653.92 0 0 10155924.28 25025314.18 14428457.84 14485151.53 12291146.54 7876713.359 18032416.07 10368492.78 16702155.11 11583270.57 12411183.96 12153170.35 10116927.44 7425865.749 15620072.02 8956024.44 13830710.79 10541469.99 0 0 0 0 0 241548.6344 0 0 0 0 16860412.02 14657987.11 7960119.832 6907005.801 15667924.19 25210180.28 22696967.88 15885233.54 7312638.077 7233029.92 13841436.17 13511341.95 18434868.87 12375879.87 8355888.967 18616321.87 12612883.71 19268911.87 0 0 10924970.1 11874979.28 12211055.95 9330349.199 9939983.775 10557143.94 15880169.34 10887652.75 8717624.714 11963422.7 20348070.75 11210401.19 9600100.922 14317864.51 10425286.13 10784285.63 14133675.26 15544163.86 0 0 0 0 0 1854250.443 0 0 0 0 15379631.36 12551476.83 7303892.622 10577052.29 8368802.432 8151387.06 0 0 21343729.38 9924080.295 13008250.44 12104838.55 0 10955827.75 21590979.73 15419167.71 23116526.49 0 0 11418889.15 11452672.74 20809948.46 10747748.8 14457061.98 12250591.62 14094638.63 11344358.69 26038677.5 15451852.25 12387302.69 13078496.95 13018549.17 9652662.469 9820855.768 6803989.854 0 0 0 0 0 2063418.674 - - - - - 616.4635 26.3 4 616.5003_34.7 4930482.602 13645106.19 17882455.67 14665518.2 0 0 0 0 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8193348.466 11291344.83 8717981.44 9390405.363 10551237.27 10891310.01 15559944.87 15411416.16 16510118.7 11568058.61 13991275.62 13211071.08 15294866.07 14889399.74 8763561.623 9157854.026 11582104.13 8386684.25 8700973.869 11602578.51 12071648.2 12172417.28 11953569.38 12648040.13 9944109.249 12064038.01 11415203.32 13863138.06 8896863.488 12070693.41 13452805.42 16012201.59 11248135.66 13342767.05 10918887.54 10485934.9 10392543.77 8900272.908 11969283.5 14012163.17 3935869.143 9708509.579 3762446.945 6128559.795 5102327.535 14914959.12 17384906.96 11533315.88 10680565.04 13062166.88 12056738.7 11278239.51 12832215.17 14592763.55 10662092.53 12849333.65 11704521.87 20219347.55 13834999.22 12824032.76 11452360.15 11945043.37 14935634.29 12054331.19 12797267.65 10908715.26 8560017.195 10676642.11 12896202.87 10750550.14 12339510.76 13975757.69 10771529.04 13998112.86 11915563.5 16056283.42 9822179.489 14611474.44 12204687.19 13140941.13 10154230.75 8932304.583 11426232.85 11397100.15 15310441.49 10399644.6 8366165.028 4045987.841 3958216.43 4110265.488 3666339.226 2860183.588 5935610.294 10113775.18 10574317.05 15339507.87 11404456.81 11006376.37 13107242.47 14579180.09 14064410.19 10234307.51 10197832.82 10623782.2 9281634.681 11938495.32 14873172.48 0 13381906.55 14020455.14 10097850.19 15212483.24 9598100.709 7058600.342 16443168.78 15722422.63 18479784.34 8050714.543 8429254.628 18376619.23 10495957.35 17617994.56 14108556.84 14691688.15 13779111.22 10818331.69 8853352.7 19146639.33 8676836.214 12643726.4 11420381.8 7128217.792 3629354.851 4546514.748 9979074.415 7347863.653 C20759 Desulfo-A47934 M+2H Unique NA 616.5949 55.7 4 616.5987_53.6 19154004.54 11634554.22 16255565.83 20452768.94 27631548.58 26543761.27 25229085.1 26465813.7 29877078.86 26308249.93 27738494.13 28490356.52 30341947.58 27909020.6 25186530.54 27382331.95 25355458.17 24418240.8 30234430.1 27397360.28 24817998.87 29862315.2 20164576.38 26054753.99 38553761.15 31009498.8 24698920.98 28438304.88 27132308.85 26899437.68 27631826.68 26372025.76 24849370.37 27737712.56 26877156.74 25899819.26 33411379.21 26904560.46 26526651.92 26986367.4 29271741.64 29875432.85 29945645.97 28469961.7 26138723.51 33907151.68 20861777.43 23080530.29 14909775.95 12634599.43 18150099.18 17836905.08 26190830.56 21677457.08 30698986.68 26662500.67 28020603.69 26777913.85 31179830.9 28700029.31 28020596.23 29901248.61 33508597.23 34044027.13 26986516.97 22720183.09 23297658.83 26421076.11 25280850.14 25381119.7 29624611.44 27777687.84 18007103.95 18851825.83 26514629.16 30637549.69 30646969.41 27205552.47 29855451.15 28378968.09 28502088.05 31588979.05 29032010.18 30055341.51 30071816.08 29849883.26 27843941.37 28425367.56 27650979.35 30700915.73 26719273.97 26405719.13 25623053.54 25022050.73 19031960.76 12190545.96 13822088.22 12268508.71 17015706.74 14258395.79 21381135.1 23936334.48 28966401.81 26072008.93 26699361.5 26818714.76 27322298.3 33187088.66 31546016.44 24596390.58 32079588.77 26121556.4 33978330.9 31273835.49 29648087.47 27247012.92 31803613.82 30121059.19 28911412.59 29144177.28 20917471.03 18412196.52 27568602.6 27282547.52 26459267.35 26601384.62 28509000.86 29602295.54 32532000.11 28443204.1 29959727.55 26985493.2 33207795.97 27007383.52 29198389.92 27692766.07 27625534.7 26495316.84 28724007.55 28629255.56 23780918.82 29998641.54 14695590.45 14687122.44 13431278.75 12147009.65 18910317.48 18168887.37 22647482.16 22908231.94 30551094.34 24790498.08 25240422.68 28156531.47 29554028.6 29097216.51 29247741.76 28628022.12 26630286.32 28063253.55 30887763.44 34179471.63 38101004.01 28400301.13 31529210.17 27639369.37 28761641.8 21725710.06 19374219.45 31990871.66 29292767.8 27652837.3 21409247.24 27592980.74 29735846.9 34857484.42 30283697.69 25822410.44 36397805.32 26090168.02 27602539.19 26856598.99 28183237.36 27378628.36 29582947.39 24252506.21 23162449.84 15371129.42 15053031.12 14870657.32 23418118.68 C20759 Desulfo-A47934 M+2H Unique NA 616.5987 53.6 4 616.6346_23.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1442760.449 0 0 0 0 738861.3831 700841.0069 0 0 0 0 0 0 573852.7941 0 0 0 0 0 0 0 0 597740.8174 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 451804.8635 0 0 465845.3706 0 0 556963.8995 0 0 0 0 0 0 0 0 0 0 0 0 381819.2657 0 0 0 0 724636.6015 0 0 0 0 776669.4578 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300281.1502 0 2181031.075 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1260404.847 0 0 0 0 0 0 0 0 0 1069027.494 0 0 0 1277194.664 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280949.8098 0 0 0 304888.7303 0 321813.753 0 0 0 0 0 712690.2028 544436.3051 257726.8117 0 0 0 0 0 352862.9904 0 0 0 480310.7031 0 0 0 0 0 0 0 - - - - - 616.6346 23.8 4 616.6848_28.5 0 0 0 0 0 0 0 0 0 0 0 376825.4672 0 0 0 0 0 0 782572.4939 0 0 0 0 0 0 0 0 0 2095469.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402817.4568 0 957133.9096 0 188211.649 0 0 215374.6868 0 0 0 0 0 573939.949 0 0 0 0 0 0 0 0 0 0 0 0 0 868881.5251 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 444819.4558 0 0 0 0 0 0 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796837.6671 653764.2831 923560.713 0 784865.3069 1449040.34 2392837.063 12245799.32 0 912719.9248 2634210.034 1371642.852 1428390.141 1154169.881 0 0 1244507.896 0 0 0 1758932.572 870328.1465 1081690.968 1165919.399 0 760544.7166 1504820.217 961996.8009 0 0 3060780.983 1387572.601 1127411.609 0 1353877.341 986442.4925 0 936338.0234 0 0 0 0 0 0 0 0 0 0 1132886.834 1199978.444 518987.5506 723185.3786 1436383.937 0 8940185.679 11389147.33 868619.9478 1457961.132 490863.2081 446748.5476 0 1206635.143 0 1242010.218 0 0 0 839478.5777 1000265.202 0 1349094.945 0 1004317.717 0 678487.5506 844454.4199 0 1503078.248 0 1432331.167 0 0 0 0 0 0 0 0 0 - - - - - 616.7611 28.7 4 616.7773_52.9 0 0 0 0 16472456.83 17702790.17 9297613.427 9437990.511 9487401.123 10724758.46 8773814.734 8685137.459 8235218.444 11084361.73 11509969.86 11475254.74 9794932.738 10356926.54 11174130.34 7229050.906 8024469.7 16149179.71 7834261.763 9995571.473 18258553.23 16840682.44 6422483.598 7787992.343 11697780.88 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7151173.707 6454728.87 10840507.67 13116020.2 11723090.18 10703110.48 9834297.613 13268291.47 14367940.17 9629919.871 13117426.91 11217199.08 13456582.3 12237243.75 12206147.34 10550036.35 11330367.93 12608135.98 11449300.06 15099019.39 10332213.81 10913637.55 0 0 0 0 0 0 7522002.143 8017157.344 13618912.48 9569398.827 8498340.93 9208263.382 11918525.14 13097192.65 12154370.44 9794010.664 6657793.927 9146095.228 15445500.26 13927383.03 11370142.11 10766212.45 7338788.781 11496940.25 11768697.75 7235479.429 7704651.67 14826123.03 12073898.66 12451074.83 7759218.788 8330237.736 11981318.8 18577386.2 12574470.31 10311611.63 23619064.11 11530118.23 10326470.87 12415854.96 14798787.77 9318807.96 12908346.08 10784858.6 10464774.86 0 0 0 6345750.205 - - - - - 616.7773 52.9 4 616.8127_65.9 2847072.528 1853735.615 1482112.142 1984282.332 6116133.588 5672177.811 6479085.866 7557929.02 7379392.714 9972598.363 9127740.265 7989331.498 7199050.589 8642671.521 6581422.102 9242112.485 7168135.736 6817484.004 8831161.06 6035994.06 7225784.758 11335841.91 5133968.267 8570200.328 5390404.75 5814375.339 7106661.121 6980726.09 10406151.63 10264183.8 8612135.938 8528308.016 8144615.664 9837983.703 8577449.753 8128747.62 7623044.794 8432087.051 7128699.26 7533762.303 8404159.967 9278746.751 9785980.713 9845959.054 5283033.982 6306664.269 2231269.962 2954664.421 2024231.342 2310004.889 1822792.666 1743265.376 5050318.074 5299564.552 8839036.799 7599261.569 6526732.808 9018977.799 8554774.483 6937931.154 8516210.208 8753780.333 10877104.8 8901173.927 8370635.684 8272154.333 6428944.418 8124688.905 8075079.412 8334003.054 7904697.64 9838906.061 4791465.908 4507131.758 8246453.989 9538263.542 8720182.583 6240443.784 7657908.871 8636875.274 8549794.735 8533509.953 8098445.7 8640648.86 8496478.129 8178940.063 8172606.556 9180770.99 7178602.274 8654742.182 7798836.012 8064203.95 5462397.722 4442260.308 1586853.271 1803593.441 1724129.408 1364579.735 2736000.648 2398898.778 4906602.676 4032531.322 10347247.72 9454026.888 8627257.642 8397940.873 8991327.566 10163814.33 9371368.531 5870963.718 8089187.549 5871041.375 9571722.589 7295937.184 7076232.604 7686722.875 7490491.762 7296575.395 7942550.82 9338710.978 4619838.652 4708349.707 7766887.52 9311142.555 8157232.495 8910709.985 8402390.61 8392286.065 9789466.02 7821538.71 9111022.652 7201062.154 7995711.537 7077095.509 8576616.655 7442580.615 6773260.627 7701024.081 8943091.204 6695898.749 5619029.293 5036690.467 1298362.698 1940372.464 1105764.538 2967527.435 3568620.622 4225749.7 4320407.268 4916224.59 8096173.562 6600442.962 6251191.134 6881509.92 6044919.66 7797723.957 8368788.436 7624117.796 6540305.798 6951506.354 9185121.87 9516792.684 7736941.515 7087076.639 6877207.621 7402058.265 7420503.527 5039950.592 4827145.258 14528088.51 7671166.971 8102054.501 6307122.357 7053836.49 8745160.9 9564136.586 8480206.299 6749117.849 6741959.643 7470916.988 8336973.748 7506762.839 8854770.189 8217825.834 8747116.34 5973039.89 6621139.056 4389729.184 3993792.687 3068456.366 4848495.934 - - - - - 616.8127 65.9 4 616.8574_24.6 0 0 0 0 0 0 0 0 0 79638.14093 0 0 705814.7688 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 91184.38662 0 224568.5745 0 0 138868.5221 0 0 0 0 0 0 0 0 0 0 0 0 0 226117.8034 0 0 0 0 0 0 88764.65168 0 0 0 0 0 0 0 0 0 0 0 352019.9057 0 0 0 0 0 0 0 0 69679.19532 0 0 0 315209.436 0 0 0 0 0 0 0 0 913860.7566 0 0 0 0 42267.06347 0 0 0 34898.02642 0 0 0 0 0 0 0 0 0 0 61948.61572 0 0 0 0 525659.9141 0 38595.73928 169961.1211 84140.39053 0 0 0 0 0 0 0 106907.2185 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 115559.0398 0 0 0 0 0 0 0 149826.5062 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104065.7454 0 0 0 0 355694.7534 0 112414.4964 0 0 0 0 0 0 0 - - - - - 616.8574 24.6 4 616.9156_71.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314071.3383 0 0 0 0 0 0 0 0 0 0 297927.9861 0 0 0 0 0 35199.89078 0 0 447483.256 2060748.41 0 0 0 0 0 0 0 139198.4653 0 0 0 0 0 0 0 0 0 0 0 0 0 1454128.747 0 0 0 0 0 0 0 0 0 0 1224319.126 0 0 0 0 0 0 0 0 0 0 174263.1914 0 0 0 219511.162 0 0 0 0 0 0 0 109861.1084 0 0 0 133460.6192 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100409.7652 0 0 0 0 0 0 0 0 0 269492.8257 0 0 157707.8775 232332.578 0 0 0 0 0 403517.5396 282616.923 0 0 0 0 0 0 0 0 0 0 0 0 0 178859.1519 505589.7927 613255.23 0 0 0 0 138994.1668 0 0 0 0 0 0 0 0 0 32794.88332 174943.7357 0 0 232267.7332 0 0 0 0 0 0 214706.6136 302585.5193 423789.3166 210097.3924 0 0 0 0 C07041 Hydrochlorothiazide 2M+Na Unique InChIKey=JZUFKLXOESDKRF-UHFFFAOYSA-N 616.9156 71.1 4 616.9425_48.1 13993014.31 5026627.307 6863161.36 6501522.538 14426989.86 14201054.4 22605870.96 32090814.72 42539449.02 46517621.96 52161757.8 58335835.01 50618783.03 34601111.98 18363987.06 18118425.87 30482551.66 28517887.38 54753163.79 49429340.09 43329710.22 41296944.88 13211197.03 36160470.81 14244328.68 16642293.75 19482109.95 59342103.56 30939111.9 56676781.42 39724526.51 35696523.13 17561649.39 23538287.62 39286699.99 61574835.31 41644184.69 19075495.69 32035161.54 35150802.3 6049830.546 18886859.65 37804080.99 44106903.32 17708246.86 16112844.66 6287829.792 6334299.168 4259570.874 0 0 0 1365727.215 720462.6737 48486896.67 33283354.07 16300671.35 31334755.58 39297454.34 60853751.92 35849181.2 29986922.44 37590486.28 23136259.32 30266910.78 32243270.99 41755331.37 36776599 38647356.34 26494481.12 69858888.96 39980866.25 2083659.46 1493988.947 15654748.13 49871567.17 39675325.85 34146531.46 34345025.97 27749377.29 36294205.4 33985817.09 44338362.99 38156632.67 39245512 51766980.7 38024596.98 13463113.98 25584068.6 31795978.27 21431115.21 28865695.06 5109214.168 3999045.033 0 0 0 0 0 0 2549272.017 2759089.157 40929959.09 47641842.87 27455585.85 12282288.89 48039258.6 54719922.37 53064758.17 33672743.33 20215101.17 36392714.7 40483743.48 36518951.54 41204426.65 35785197.07 27492186.1 49352154.46 43001481.56 46718943.47 2680615.959 2868339.86 32311032.91 39735645.55 28329625.96 41925191.41 33738561.6 28943037.01 49771950.92 38490173.54 31238102.43 34077996.92 40415605.7 46446339.1 34891761.7 31838229.81 32408285.77 24287693.08 24392893.74 32560048.92 6996389.188 8794392.931 0 0 0 0 3595689.086 3814030.78 9060926.684 9163244.653 39675740.26 32688419.84 19679161.6 29647204.6 30918481.34 22907578.93 47575616.97 53180383.07 48777310.41 20731804.69 36304379.97 41857184.46 21732668.43 31488914.25 45843462.41 38318930.78 51187202.72 8715499.188 9000008.415 40123860.11 34637074.71 43071727.17 18031488.54 45202712.87 27509049.1 56441901.25 37307613.83 68909457.97 41133296.6 23169467.45 27835305.49 46377784.29 33964839.44 36605378.2 26239104.71 14566319.32 14197100.67 3927252.862 3922355.978 0 15059526.88 - - - - - 616.9425 48.1 4 617.0321_23.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132084.4407 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1117142.914 0 0 0 0 0 0 219277.4873 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290686.7703 0 0 0 0 0 53279.81354 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244471.5367 0 0 376177.3573 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 119285.7146 0 154012.4914 0 0 398083.193 0 0 0 0 0 0 133461.6683 570789.5318 0 0 0 176058.9732 0 0 0 0 0 184320.8059 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C06886 Cefotetan M+ACN+H Unique InChIKey=SRZNHPXWXCNNDU-IXOPCIAXSA-N 617.0321 23.9 4 617.0972_26 0 0 0 0 0 0 1730308.595 2733419.149 2537475.049 2416877.923 1397841.972 2981169.265 3708556.217 2822186.097 3068130.916 2536014.697 2281279.397 3240128.429 3870581.457 2004572.869 2654237.27 1621537.149 3008028.221 3376251.318 0 0 2322291.793 4159652.504 990136.5808 6356319.201 2606506.698 2356120.432 1512348.375 2572605.239 2525119.742 7402731.746 2894112.569 1277247.332 1464840.944 2807771.206 2629526.363 1299846.453 2068299.318 1630465.373 0 0 0 0 0 0 0 0 0 0 3458519.403 1414113.663 175110.0644 1306465.226 2807412.214 2418925.188 2806045.543 3211412.556 2205348.283 1942414.982 3015103.928 4430733.639 2471451.925 2224999.186 2169697.755 1676434.408 5218996.934 3744052.466 335813.2967 0 2047007.199 3073813.485 2247437.31 3300422.666 3509951.849 944358.4729 4167549.629 1582525.837 3552284.428 2774824.864 3077749.67 2958784.552 3619277.907 2043817.772 1935881.447 1356439.943 2707042.478 3632345.373 0 0 0 0 0 0 0 0 0 0 2859492.219 1924241.17 1595088.438 1621824.918 3255440.835 4772160.596 6609692.772 2884127.587 1328396.099 2403840.273 4168452.961 2447476.292 4220874.789 1310673.935 3213856.387 3333223.492 2687502.047 1867890.172 0 0 1713986.623 1788191.128 2962128.382 2591499.503 2330014.053 2681709.488 2489318.818 2351272.124 2318332.157 2892035.852 4264065.699 3495314.507 1486741.135 852148.1762 2657763.867 2058152.078 3590780.54 3597991.378 0 0 0 0 0 0 0 0 0 0 2173574.384 1142297.714 1452845.503 1102945.743 2867387.29 1200425.24 5598929.117 6464278.698 3074258.727 2003903.753 2595743.091 2554419.368 0 1808050.644 3028869.932 2517511.021 3997962.814 0 0 1964237.888 2531746.405 4784531.523 2252083.058 3674155.974 2492392.673 4152436.115 2456582.519 5105728.249 3311154.845 3171254.902 2843201.231 3159438.475 2070595.12 1175510.674 1387776.171 0 0 0 0 0 0 C16424 Isopentenyladenosine-5-triphosphate;Isopentenyl-ATP;N6-(Dimethylallyl)adenosine 5-triphosphate M+ACN+H Unique NA 617.0972 26 4 617.1441_22.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1093228.654 0 0 0 0 0 0 0 874921.7242 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1046966.575 0 0 0 0 70590.54221 0 0 456594.6504 0 440969.0545 0 0 202173.4107 0 0 0 0 60444.21573 0 0 0 138571.4508 0 0 0 0 0 0 0 0 0 0 979296.4648 203544.1779 615077.409 0 0 0 0 0 1864349.241 0 0 640020.4385 0 0 405068.644 0 351713.5578 0 0 0 134048.021 144997.3622 0 129636.9301 0 0 127865.1921 0 0 610987.0206 126793.559 0 0 0 536612.1414 0 198999.2223 0 0 0 0 0 0 0 0 0 0 0 643001.4786 0 0 0 0 0 0 0 0 0 0 0 0 64832.61188 1172725.253 0 0 0 0 0 0 0 0 0 0 0 0 78058.80909 0 0 0 0 73092.50082 0 0 0 0 0 0 0 0 - - - - - 617.1441 22.9 4 617.1791_29.4 0 0 0 0 0 0 0 1322344.516 52620216.3 2628270.559 0 0 0 0 0 0 0 1636863.475 0 0 0 0 0 6578203.687 0 0 0 0 0 7770391.071 0 0 0 0 0 14656758.46 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2171742.018 730923.4047 2653747.258 814814.8565 644909.1024 767853.3366 0 26563572.36 95659400.88 5624904.486 650349.2776 785962.9649 0 621392.6738 0 813129.7462 737829.0105 1105311.34 0 0 683658.2734 764044.2964 5209375.373 661471.9772 643328.1645 742107.2763 0 839262.18 845878.4779 956720.6298 0 882860.7659 0 823766.1279 4410295.02 0 0 785964.4942 1045670.021 738527.6314 0 0 0 0 0 0 0 0 254203.072 3209310.03 2995575.954 439938.0407 0 2527916.809 2337186.92 5739085.906 3882684.425 0 0 0 0 56640285.08 3569853.956 0 0 0 2178771.191 0 521274.853 717881.684 0 0 409221.2692 789202.7857 736357.2318 0 4344837.847 0 0 1512438.538 704315.6213 0 0 0 346735.4359 12881460.27 897550.1895 0 0 0 0 0 0 0 0 0 0 0 76207604.67 0 0 0 4861295.525 11413086.47 2868831.463 0 0 0 0 0 0 0 0 0 0 0 0 3570094.923 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C00032 Heme;Haem;Protoheme;Heme B;Protoheme IX M+H Unique InChIKey=YHLKGEDAGPGZPN-RGGAHWMASA-L 617.1791 29.4 3 617.2306_25.2 0 0 0 0 0 0 0 0 0 488795.7056 0 0 226218.0544 0 0 0 0 340084.4267 1171972.728 182824.5607 0 138936.9722 0 0 0 0 0 0 44805.94056 0 0 773844.1853 0 87134.13618 0 0 0 0 0 241022.1801 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1904326.361 382426.4274 0 0 0 0 0 0 323389.2508 398504.6067 222044.6161 166257.0648 128090.5211 263713.5387 0 0 0 0 107802.6713 0 434614.1454 86729.8055 660587.5384 0 307731.6798 237753.7542 190972.0639 0 142563.543 824301.9309 0 81284.31774 0 0 0 0 0 0 0 0 0 0 0 0 0 265444.9455 1044350.254 166700.0563 0 0 0 248709.9732 424052.4435 876640.8457 0 0 218348.5115 0 0 0 296770.3647 0 19312.88429 0 0 250856.0973 29456.8177 851368.0028 442581.3145 0 104584.75 367091.0322 89143.84655 258536.3176 0 72880.46202 0 0 0 183215.2208 631905.4303 474808.3455 0 0 0 0 0 0 0 0 0 0 0 368285.194 0 0 0 59472.66313 194898.9038 209437.2852 0 418090.7574 114477.2768 584596.0158 39405.26006 834795.4615 2857779.286 3187247.64 428949.2663 0 0 0 483419.6462 0 0 0 95662.35894 59248.64138 313926.4613 0 318245.0625 96080.2177 50801.03324 91118.40257 171787.8113 0 0 0 0 0 0 0 0 0 C10416 Dalpanin M+2ACN+H Unique NA 617.2306 25.2 4 617.261_25 0 499050.3403 3783008.529 2864137.921 0 0 0 217673.0924 186785.2749 82722.00121 1056744.437 121703.9104 151574.709 293807.1258 104430.924 602795.9162 499327.7793 484802.6861 482682.2139 124656.6995 0 70258.47107 180234.9117 123992.2351 0 0 183178.5686 665985.6281 138189.2121 0 453767.5957 95164.8231 0 211249.9369 179519.77 0 140213.9891 201174.6713 213109.5625 148902.7031 585983.2701 0 314068.2725 139256.0079 0 0 2687263.065 2704858.379 499028.7317 0 1737396.38 1991201.111 0 0 109395.793 0 0 191463.5194 819273.133 225013.8368 762652.2023 0 0 0 0 372462.7827 1232901.081 0 230372.0869 164393.9841 1448607.441 355220.8809 0 0 264826.5356 185888.4343 0 208909.5357 229248.3808 156592.0353 138975.3691 104994.9044 271858.0158 0 0 282184.2914 772127.5769 96096.84317 33670.09776 275093.71 213129.0109 278468.3508 0 0 3494131.177 1605369.918 0 1796988.569 2606648.811 1634675.616 0 0 0 0 0 709168.2411 458810.5728 793345.0697 1125179.283 512660.0322 0 0 207659.2053 433983.2035 235069.1859 328614.7832 0 0 1018027.246 125767.5713 0 0 0 0 792555.4891 0 189022.2778 0 1117027.834 1111664.922 0 560231.6782 169856.4135 0 0 0 0 215852.4284 461131.6575 0 0 0 2302450.215 2475681.975 197800.626 90194.05483 1451995.672 2550582.941 0 0 52841.16021 191935.9334 206872.9704 0 304306.7244 98702.78569 0 0 0 1641904.578 207931.6103 76376.88929 0 175261.3398 155393.1246 187448.7571 563205.4031 0 0 265347.1523 0 163836.561 518317.6799 142459.3197 81723.19473 654097.5289 112388.4918 911769.8336 0 300792.7249 143267.2291 270377.723 168909.9359 337669.4057 140631.3667 0 900403.9649 2249198.503 1906593.564 291186.3227 0 C18152 3-Vinylbacteriochlorophyllide a;3-Deacetyl-3-vinylbacteriochlorophyllide a M+H Unique NA 617.261 25 2 617.265_95.1 0 0 0 0 52046.02231 133582.2091 0 0 0 851993.195 403799.0978 722971.0683 342363.4434 231938.8223 0 0 417918.8316 0 0 0 114372.396 304461.009 626330.3035 130454.6846 0 0 0 0 0 0 0 0 201368.6227 0 0 0 157547.6112 0 0 0 0 0 132298.741 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151267.0808 0 0 0 0 0 0 0 0 0 0 0 0 19442.44628 24731.91789 0 0 0 38270.91419 0 195835.0801 0 71165.90434 27365.36749 0 0 0 0 0 0 0 0 0 232653.2135 0 0 0 660247.678 22460.18444 0 0 0 196988.3539 0 0 76989.21243 73215.03871 0 0 0 84510.30636 0 0 82677.50676 0 0 75898.63184 0 0 0 94377.18157 0 0 0 0 0 100885.0597 77545.49206 0 0 0 193416.9332 127370.2118 137926.9968 252918.193 79528.40583 0 73841.75991 73167.23515 89502.20717 78500.79407 75261.69057 0 0 0 159839.3808 464265.3281 0 0 0 0 0 0 0 0 0 0 0 681017.0339 0 0 0 0 351149.6899 0 0 0 0 0 0 0 0 0 0 0 0 170474.7434 247032.7025 629020.664 0 0 0 0 0 0 0 0 0 0 0 680889.4054 0 0 0 C06513;C06514;C08483;C08787;C09352;C09415;C09543;C09953;C11141;C16915;C17048;C19868;C19869 Obamegine;()-Obamegine;Stepholine;Aromoline;14-Dihydroxycornestin;Cornexistin;Undulatone;()-Bebeerine;Bebeerine;Daphnandrine;Isochondrodendrine;Monocerin;()-Atherospermoline;Arctiin;Forsythin;Phillyrin;Bis(beta-D-glucosyl) crocetin;Crocetin diglucosyl ester;beta-D-Gentiobiosyl crocetin M+Na;M+Na;2M+H;M+2ACN+H;M+Na;M+Na;M+Na;2M+H;M+Na;M+2ACN+H;M+2ACN+H;M+H-2H2O;M+H-2H2O Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 617.265 95.1 4;4;4;4;4;4;4;4;4;4;4;4;4 617.2855_23.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 492556.8091 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1928925.597 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167909.4185 0 0 0 0 0 0 0 0 0 0 1992172.09 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 748330.4253 0 0 1118819.969 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 489183.2807 0 0 0 6731996.463 0 0 0 0 0 0 258815.0964 0 267628.9946 0 0 0 446750.0454 142282.2656 635009.9421 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1027021.911 322047.0836 308510.9518 0 0 239675.6151 0 0 0 317153.9696 0 1078492.85 0 0 0 0 0 0 0 0 0 0 0 0 887832.7826 0 770279.913 0 0 0 0 216577.4196 258038.2396 0 0 0 0 0 0 0 0 0 C08657;C09969;C11484 Anhwiedelphinine;Sarothralin;GA M+H-2H2O;M+2ACN+H;2M+Na Multiple NA;NA;NA 617.2855 23.4 4;4;4 617.4298_26.5 0 0 0 0 0 0 6640954.948 8253912.588 7597595.85 5827347.882 7586828.272 8827684.372 14911976.19 8025472.303 7630061.874 7861528.206 7929071.639 8680551.87 13188301.32 8805705.783 8782782.28 7693433.957 2946105.893 16724681.18 0 0 8834377.26 15319682.11 6060917.556 27749556.67 12304055.63 6480622.673 3599431.665 7914392.158 7781321.561 33725346.16 8151536.302 6235053.803 5635106.588 8750886.636 9232423.555 5650836.479 8516374.572 5778926.591 0 0 0 0 0 0 0 0 0 0 15870997.21 7370764.519 0 14937270.07 12298619.58 8420215.968 13722826.38 9123833.926 7558160.162 5416390.372 12607789.78 13813430.07 14714716.87 12010486.03 16701043.98 5273934.757 22996919.78 15281850.38 0 0 6294819.462 12638168.97 11169690.19 6405986.32 6679201.047 5290286.475 10822493.77 6208847.025 12492218.82 7408476.839 8503804.728 5780870.123 9287866.754 4918244.995 7373293.402 3001175.826 8166789.02 10519377.65 0 0 0 0 0 0 0 0 0 0 8704619.036 13436195.1 4773597.209 5828434.364 13065576.6 20532946.53 28456509.4 8704266.821 3752653.198 6085034.111 10466825.68 12514605.49 15329172.51 10964238.56 12126064.01 17118597.64 10724279.56 10116741.79 0 0 7317530.732 9608350.772 11445887.37 4455292.14 8199874.243 1171888.329 11530281.09 7168041.299 0 8094926.438 15512317.71 17001128 8106429.825 5037278.172 7841063.921 7245081.054 7618063.037 14422558.45 0 0 0 0 0 0 0 0 0 0 9747509.747 5808269.948 5859130.098 6043034.809 8322801.593 3797217.427 25495551.62 34150472.87 10441920.08 6675539.71 11409217.12 6204095.111 0 0 9241161.42 9959865.411 10181219.62 0 0 8317533.201 7435859.831 13878472.23 8781018.054 8649261.303 9398116.774 11328961.45 8696886.223 21457169.4 10285963.34 11445052.25 10341841.88 12548626.81 7166815.057 4700459.847 3622818.628 0 0 0 0 0 0 C07551;C19894 Pancuronium;11-Dihydroxy-1122-tetrahydrolycopene;11-Dihydroxylycopene M+2Na-H;M+2Na-H Multiple InChIKey=GVEAYVLWDAFXET-XGHATYIMSA-N;NA 617.4298 26.5 4;4 617.4474_26.3 0 0 0 0 0 0 1990292.65 0 2949087.23 2289417.27 3491103.817 3111306.99 5990546.573 4306205.654 3181991.219 2544201.579 3303034.33 0 0 3632854.518 2565021.117 0 0 0 0 0 2212085.287 5664534.798 0 0 4103969.987 1926426.198 0 0 0 0 0 2247345.192 2055441.289 2884431.381 3342276.566 0 2541233.787 0 0 0 0 0 0 0 0 0 1914564.073 0 5838884.483 2394371.012 0 1740700.479 3809352.767 3109356.99 0 3730752.586 0 1369626.612 0 4937368.339 0 2161141.913 3231154.669 0 6221036.494 3169987.171 0 0 1926824.562 0 0 0 2966808.219 1835929.845 4067146.589 2557054.94 4530849.281 3223480.566 3402904.485 2575063.114 3351225.877 0 0 2760929.681 1894661.257 0 0 0 0 0 0 0 3660551.174 0 0 0 2977990.02 4208989.389 1748775.469 1558755.911 3996013.946 6654451.248 8183627.782 4111001.18 0 0 3809749.434 3373765.795 4337653.968 2336050.971 2975564.197 0 3685855.685 3959819.597 0 0 2521557.996 0 4184378.955 0 3013031.251 4169295.707 2472355.909 0 3550988.01 2226650.125 3869422.982 5188449.318 3002564.269 2018019.728 3032967.867 3636323.619 3655494.476 3035420.398 0 0 0 0 0 0 0 0 0 0 3117521.307 2826027.553 0 2021072.766 2846532.533 2073058.386 0 0 0 2615011.075 2614939.065 0 0 0 0 3772287.746 4323112.091 0 0 0 0 5850439.526 3474661.143 0 0 4421398.116 0 7881880.559 3070803.559 4168167.655 2865506.586 5129453.927 2359919.928 1956915.462 0 0 0 0 0 0 0 - - - - - 617.4474 26.3 4 617.467_26.6 0 0 0 0 0 0 2219098.47 3193546.096 3670347.195 2466979.032 4289777.827 7803532.761 10900037.59 4821730.378 3362388.496 5387203.034 3238889.769 3361758.562 7072646.547 2887216.827 2655594.171 3242111.434 0 9435841.413 0 0 2908348.224 14594107.73 2758464.248 0 10293642.8 2763284.745 0 4519455.086 4592975.823 0 3554792.041 2330746.632 2502691.109 6861996.905 8398950.696 3682778.899 2540644.153 2830106.98 0 0 5482717.278 0 0 0 0 0 0 0 5836561.57 3128016.846 0 4580763.008 7898178.071 2231171.988 5034575.333 6979575.066 5069122.193 2858839.838 6644069.662 13885694.13 5394264.609 3052949.875 9980866.069 1836504.523 17832523 5011669.588 0 0 2087990.723 7670601.312 7218052.206 3025726.25 3002083.976 2524215.056 3151005.915 3449329.853 4314710.987 2854922.137 3333659.831 2273567.435 2402473.935 2577696.833 2527227.673 2088884.341 4105618.514 2732434.933 0 0 0 0 0 0 0 0 0 0 3046491.439 8633747.581 2223830.277 2082449.554 7568824.544 13936733.62 12854702.85 4415691.173 4023208.705 2301309.372 3747751.604 7332352.855 7389744.452 3278115.244 2936209.246 7835834.534 3574735.686 5189629.052 0 0 2914281.13 3048383.587 5176531.692 3665670.335 2585790.468 3268479.491 7204646.059 5290732.504 3067311.195 4272735.964 5555988.754 10599677.77 2913709.275 2352046.715 3066620.099 4522019.713 5890501.486 4358140.903 0 0 0 0 0 0 0 0 0 0 4506200.641 3151777.921 2470684.79 3155097.111 4196848.97 1997203.904 0 0 5025066.167 2388367.816 3484075.157 3353743.794 0 0 0 3906030.584 6085909.358 0 0 0 3104881.656 7253583.547 4802699.635 6024704.269 3579198.936 7349282.153 5695909.848 16795366.36 4032487.687 8629305.837 4031698.653 7990535.528 3217473.368 2875658.612 2029182.69 0 0 0 1517365.42 0 0 - - - - - 617.467 26.6 4 617.5146_25.4 7664108.845 18635052.06 12935665.65 12341308.23 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10796451.15 15175464.02 16050483.4 12491659.3 17219178 16681237.98 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3872575.793 2274397.482 18139704.72 11976367.88 13832305.03 15738132.51 13510580.21 12444361.64 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14264087.16 14469661.39 20623241.23 20028662.29 12349520.59 13175558.89 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11785611.78 8806444.804 18485453.21 10844415.64 C13861 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol M+Na Unique InChIKey=YEJYLHKQOBOSCP-OZKTZCCCSA-N 617.5146 25.4 4 617.5925_24 0 0 0 0 0 0 0 298258.9707 551206.2785 0 455315.408 0 355442.8276 523372.4778 142926.8157 377589.0361 482150.8921 0 522625.8311 0 0 1105852.814 0 987745.9367 0 0 0 0 70326.75846 0 414189.6242 451944.7014 0 1686643.692 494235.1627 0 154257.9008 41675.90423 0 332218.6194 386537.8471 0 473564.3036 0 0 0 0 0 0 0 0 0 0 0 2595845.298 0 0 0 0 701128.843 502928.6681 0 77824.91234 1123188.659 212753.9302 362501.947 0 180523.6985 668066.1929 0 245014.7019 1110228.93 0 0 643728.5865 805556.2646 231668.1849 0 620772.4813 0 369372.5172 0 336349.2015 175471.4654 177695.2986 319572.7559 0 0 305546.2013 117535.3975 430823.4184 227738.9012 0 0 0 0 2157339.221 0 0 0 0 0 521891.8419 1319189.38 35883.50605 46453.58721 160424.4103 708755.6428 1005644.436 741878.9765 266153.9415 0 262295.5185 425877.4618 73720.40082 469073.0693 0 723322.7505 0 218892.63 0 0 1116795.114 0 856940.9383 0 15919.60085 716015.4717 399437.4829 0 2461488.623 371129.4778 456745.6784 154415.5512 0 400742.3541 0 1854313.318 600119.5994 784229.0191 0 0 0 0 0 0 0 0 0 0 156092.1696 0 366635.2796 0 765709.3491 0 0 0 445414.1707 0 238347.5336 705910.5213 0 357112.1023 315052.9882 1019037.814 369977.922 0 0 313519.8649 661855.6485 921936.9374 0 0 182059.0263 254332.4771 143034.495 238995.0049 134167.5238 317994.4511 447160.6741 593413.6802 1784072.892 0 0 0 0 0 0 0 0 - - - - - 617.5925 24 4 617.7625_24.9 0 0 0 0 0 0 0 283036.1785 253994.5093 236218.3086 386510.7472 278416.4437 912627.0808 536202.6106 423762.7108 340432.8327 0 519385.0438 542426.7984 479334.0443 201805.5164 443330.1777 2901671.288 414401.8612 0 0 0 121619.8407 0 6040080.813 317249.7519 546278.2396 0 663281.3194 235459.6232 6628583.999 278597.9055 223353.4951 43709.00488 335772.2324 371915.9657 353075.8054 157479.827 0 0 0 0 0 0 0 0 0 0 0 556443.2176 2609455.341 0 285862.6835 685375.9456 1986499.952 0 0 3500466.189 0 0 703982.8682 551766.9767 0 2266747.429 0 0 1993659.028 0 0 539501.4268 0 2568873.163 1556041.208 519576.1661 0 1163889.883 1731456.302 0 0 347409.9822 2958607.361 0 0 224265.3213 0 0 1713359.401 0 0 0 0 0 0 0 0 0 0 0 507340.3577 0 0 2769400.645 1325536.383 6311719.881 1463409.971 1783911.209 0 2021718.419 2198514.273 2063735.454 2549473.199 338195.3204 1227705.128 1200356.904 0 0 0 0 0 378374.0462 2068998.26 1202464.782 542271.891 0 145127.0162 0 344561.2037 535806.3542 730160.9691 0 0 0 69494.15032 566706.743 0 0 0 0 0 0 0 0 0 0 0 249767.6675 250902.2822 472618.7626 522546.9545 731126.3698 350873.0396 7190478.662 6042273.391 398593.282 389591.4442 321759.215 320468.8276 0 401017.9333 1120551.812 333230.9624 279617.3193 0 0 510066.4268 381690.7743 336411.9064 731541.7636 601159.0757 329782.4447 438867.5425 361857.3541 559873.2283 567450.1903 514881.347 426100.0282 331982.4418 345469.8786 438535.6484 269174.2331 0 0 0 0 0 0 - - - - - 617.7625 24.9 4 617.8192_68.2 0 0 1220344.294 831779.7657 2322290.514 0 0 0 1250984.154 185384.0299 0 1954615.631 0 3075319.174 0 2127093.162 305652.8893 0 0 0 98186.70442 1728125.44 0 0 130414.8426 0 0 0 3576792.584 0 1391280.705 4215760.845 0 0 188823.8386 0 0 0 2859575.254 2971863.315 240547.5732 2183134.803 424192.2473 0 0 0 335077.293 662519.2144 0 0 346024.5268 590974.7637 0 1537024.567 743203.4112 618380.7188 0 2499295.3 569971.4001 0 0 1630605.038 666287.608 0 714503.6514 0 2025709.492 364895.1982 0 4712513 468729.7912 907226.3626 0 616386.4796 531964.5457 740041.7809 725678.3568 767610.0528 781865.7674 671500.6645 714207.8264 0 743600.7111 903420.6249 0 5768116.537 705085.6224 559538.6223 404814.811 5231682.954 678285.7217 1655237.418 0 0 378917.8646 358106.0563 0 0 358118.2077 0 425637.2905 376963.8945 522214.8057 449183.3695 729258.5458 567939.7854 3270082.856 4719451.79 0 0 0 467680.8909 3166798.14 950499.5028 4982735.551 506350.5042 0 497158.0456 848192.8669 561108.6719 523328.266 744236.8253 3013749.821 628168.2591 2086577.389 3378200.159 1530494.487 678333.383 1847858.879 1900709.304 2928113.236 587679.4577 622691.5823 633803.5694 609827.9377 636612.1461 611549.0152 479807.7499 0 559136.9026 0 0 0 0 0 0 0 0 292158.3598 1518694.567 1156493.092 568098.8647 751351.6788 1077601.036 875997.6041 906803.7082 886365.9347 0 0 0 801677.3932 2609441.686 0 0 0 689531.4295 680826.7954 0 553694.4943 979670.3715 4639375.972 887686.4794 535226.8933 675840.5537 1378929.723 862217.1463 704407.3176 802677.3395 810755.5317 616436.4901 1679695.203 621576.6021 2996582.801 1034730.444 709072.7502 0 4068126.06 0 739189.3888 0 0 - - - - - 617.8192 68.2 4 617.9357_26.5 0 0 0 0 0 0 5156608.956 5130635.791 7469304.551 5323300.902 7445408.309 7053045.922 9374775.084 6882325.995 7997135.869 7522440.66 5968422.26 5017517.856 8274243.646 4170304.731 6098973.021 6874381.789 2525905.152 8464273.322 0 0 4801978.92 11419112.65 5750638.21 29708349.29 8597359.379 6687493.225 3187436.504 7850372.765 7390660.841 29208345.1 6332419.201 5106301.093 5050000.635 8342454.05 8446199.271 5769042.277 5456098.436 5769721.676 0 0 0 0 0 0 0 0 0 0 12464210.81 3966153.885 0 7327693.3 10579533.58 6186665.411 5762754.417 5523930.797 10224760.91 1663025.993 5227171.004 6924462.436 8718686.435 0 10327118.62 3851202.033 21415769.62 10388517.9 0 0 5398700.457 7763308.208 15122280.27 5098978.266 10048821.47 0 11353229.84 7794127.133 18752645.19 8426759.934 13830787.65 10267395.65 7047547.422 4318430.038 7260200.326 5856610.932 8678741.398 8338997.815 0 0 0 0 0 0 0 0 0 0 5112340.241 9452063.627 4419022.302 4183226.163 7806751.874 17571881.77 26534922.36 8257594.863 6884293.328 5742095.502 10573911.42 11849229.1 12987017.58 8268234.578 6751282.835 15603864.35 6750621.367 5247216.988 0 0 5500166.286 8265414.333 5667697.875 3786753.593 4441479.506 9845410.253 9785990.098 6529503.809 6183975.726 7556832.33 11539958.36 18763455.62 3079274.916 3904158.526 5769573.673 5803965.638 8504019.078 9225560.328 0 0 0 0 0 0 0 0 0 0 10501987.46 6018422.564 5713857.619 3844112.537 7672290.915 3515869.343 21778677.34 27060196.02 12728828.15 4532079.356 7878809.218 6242927.43 0 4922432.063 9332263.929 9746167.169 11573753.1 0 0 9545740.215 5610993.816 15307312.42 6068178.272 8668883.168 5425097.239 5793463.547 5957747.499 19446753.37 2620992.202 8648734.824 6652396.408 11356995.43 4621255.008 4675096.106 3578706.435 0 0 0 0 0 0 - - - - - 617.9357 26.5 4 617.9489_64.3 697104.8213 0 0 0 371280.8698 806799.7239 1871247.945 0 2238350.066 6620918.379 3377306.667 6042205.158 1326804.128 2375583.113 775283.0842 1749022.367 381709.7052 0 2257721.118 4848913.22 2959709.601 1634258.044 0 2884122.55 383139.291 375103.4681 0 2723128.708 2589858.013 0 1368705.061 2033212.048 1915415.924 660455.2475 1021075.213 2565304.064 3091620.705 1206757.101 1028846.848 1875789.814 1368817.359 455970.0406 4824332.876 2403830.512 344826.1092 380508.4855 0 0 0 0 0 0 0 0 2491821.195 1490177.119 1723102.514 1441731.954 954825.1344 4287711.132 1441006.352 2246715.237 1519870.994 2144599.513 1197216.45 0 2753049.303 1089488.556 5497178.598 6032205.971 750727.3484 2534773.003 0 0 2909773.353 2163714.665 0 2949820.632 3934578.341 1244136.579 1369308.831 2258843.608 2187227.558 3189736.415 0 4421626.674 2535650.09 1180788.995 3497952.12 1423544.808 0 790972.7891 0 0 0 0 0 0 0 0 0 0 3768684.001 1269423.721 772545.1288 977545.9378 1373600.977 0 0 0 0 2531966.764 3044342.066 3808011.139 2515555.635 2590571.184 0 1640029.672 3469176.352 0 0 0 2135914.405 0 1191594.853 1122488.673 1250614.274 0 4576045.003 1692968.211 1933763.477 2300549.997 2063729.212 0 5925657.591 3536325.057 1532137.31 1033055.074 2012906.645 0 0 0 0 0 0 0 0 0 0 0 560114.7254 2027565.22 0 1647676.7 1544479.566 1695095.381 0 0 0 4589273.975 0 3080488.841 0 0 0 2846834.269 1610846.992 0 0 0 53272.35494 0 0 2555533.113 1541851.736 929924.1967 0 0 0 1618715.344 2171856.47 0 0 4757490.42 2025022.611 0 0 0 0 0 2105612.39 - - - - - 617.9489 64.3 4 618.0952_24.7 0 0 0 0 0 0 0 541664.4022 498733.9651 0 469134.5563 449807.3783 307523.4902 213322.4512 532067.5583 0 105988.9189 662589.9915 613864.3486 1000132.85 247477.8172 567890.4188 0 398084.8651 0 0 311489.6529 785416.8957 371347.4192 5684303.705 389651.3137 357828.3427 0 356618.4278 300816.3844 5526183.225 570734.243 784601.7833 926314.5825 382216.5301 361772.9655 416543.6479 336840.3305 241802.0724 0 0 0 78149.68246 0 0 0 0 0 0 474361.1201 499638.5822 1478371.344 1245427.467 4705270.653 358662.5868 823589.2522 382927.203 0 0 0 947371.559 555315.1923 0 838512.2286 538553.6133 619607.4031 139099.1503 0 0 0 999565.1758 399822.9259 0 780293.2945 1121182.186 312763.05 394663.2523 919844.2779 2492705.189 523719.1957 261592.9632 865060.3778 366580.6391 294705.1422 168454.5874 137655.1445 2825780.969 0 0 0 0 0 0 0 0 0 0 435153.8576 638567.424 0 370426.8505 1024777.318 1268558.231 296899.2639 66967.16863 2856711.479 111630.493 1916813.824 676769.1828 2172706.412 0 395084.4075 702457.6978 1468590.947 1364988.314 0 0 78894.21913 139276.2922 593722.994 957601.8659 1816053.205 329387.5576 1187696.188 0 1464415.279 399781.9535 632002.8266 2405425.486 3248767.308 1108771.271 549029.592 376600.439 565915.9277 444247.8536 0 0 0 0 0 0 0 0 0 0 255686.8976 221072.8454 0 273273.3808 497691.8736 316021.5444 5542173.265 5833898.668 840761.0591 327492.2829 514634.9146 481336.3131 0 0 902803.1224 562165.3429 311547.6543 0 0 371264.3812 1074084.483 600811.4454 287098.0219 405401.7054 545752.1816 962016.8966 287423.9577 1076270.734 489463.4 683337.5891 450655.2662 334737.3295 424552.5399 354274.2762 392016.6796 0 0 0 0 0 0 - - - - - 618.0952 24.7 4 618.2542_60.9 2671954.839 2016189.142 2322686.334 2319706.426 0 0 0 0 0 0 2848819.472 928474.3804 1017642.971 0 0 2389058.036 1833636.464 0 0 2180847.36 2378397.462 0 555728.7583 0 0 9373284.84 4618146.986 0 1478319.043 741876.4236 392730.3916 0 0 342612.779 0 0 2072100.666 682477.535 1600563.786 1447633.268 3146605.278 399865.597 0 2080105.637 0 0 2727091.766 3103950.849 3661762.958 5335595.706 4576785.075 4472214.388 0 0 0 0 0 0 0 137250.4926 0 0 0 0 0 0 0 1778578.197 3451034.809 1258852.473 615733.5008 0 0 0 0 0 0 0 0 784448.4069 0 0 0 561049.3503 0 834447.3409 0 0 0 0 0 0 0 0 3835497.822 3908072.889 2966642.39 4036646.055 4599718.703 6248480.659 0 0 0 0 724258.9965 0 2909827.148 1327947.981 0 0 240173.7865 867297.8791 0 935503.2776 0 0 0 0 0 1978590.382 0 0 3857916.052 2890675.287 396547.5487 0 2612764.42 0 368495.4166 560325.7363 0 0 848471.397 0 743171.999 0 0 2521203.208 0 0 0 0 4787742.126 5524857.834 3002977.953 4419683.633 5323392.587 5057758.256 0 0 1368508.019 0 0 0 0 367614.2181 3963002.958 3515310.34 3560797.35 141111.0785 0 1714000.532 0 0 0 3083266.168 0 0 0 454878.346 48038.90774 643376.2263 0 0 551378.8503 887556.7763 1242918.119 2573504.53 1278828.085 2315344.88 369815.2461 472758.8034 1649431.028 0 706744.2951 0 0 5601746.977 4839610.118 4127172.214 1643782.414 C11597;C12408;C12661;C15620 Grepafloxacin glucuronide;Grepafloxacin 3-glucuronide;100-2;Pantethine;GW 6471 M+2ACN+H;M+NH4;M+ACN+Na;M+H-H2O Multiple NA;NA;InChIKey=DJWYOLJPSHDSAL-ROUUACIJSA-N;NA 618.2542 60.9 4;4;4;4 618.2612_42.2 3187846.495 7354520.476 6953186.42 5854587.138 0 0 0 307440.5665 0 0 0 898477.1467 2343534.605 0 415891.374 423823.3829 293763.6973 0 0 593957.8668 275015.3694 1138430.316 501120.1406 373281.9927 0 0 1206959.722 279203.1316 0 3113975.311 0 0 0 441590.0574 0 1890373.422 544417.3045 749591.8098 0 362138.0392 0 0 1020173.396 1085892.897 0 0 10403819.13 7602875.848 8579589.635 7079161.764 7937244.036 8346025.263 0 0 0 0 0 461910.6063 0 502374.4726 0 0 0 0 0 428404.5868 282354.1651 1107239.244 346627.5335 0 750879.4771 0 0 0 990725.2507 208800.4372 0 0 0 1021592.617 0 0 787887.3672 451384.5157 512214.5243 1865547.093 0 3420968.606 283895.9243 994188.1751 387373.8972 0 0 0 10141634.29 10069822.9 7640766.585 7085265.934 9507315.954 9447074.687 0 0 431137.1861 173262.3417 1282827.113 405211.1038 1292494.798 526426.659 716437.268 140982.4132 683332.8654 770650.3786 546364.0043 0 220659.9637 205309.2591 0 1348673.261 168144.5058 375314.8969 0 0 265455.9199 0 838371.4786 0 1691033.57 310770.9828 657225.1045 1276716.614 139591.3542 0 371084.2554 743022.2637 1644714.982 232488.1705 0 841767.4848 337727.9204 971598.8464 0 0 10567414.03 10362957.79 8507342.46 8387515.473 10342366.26 9986389.031 0 0 311121.2511 238999.4675 0 1920691.376 448313.8181 1722715.916 1492073.91 980084.7377 366203.4017 387320.4481 314507.7888 696699.1923 0 0 267603.2973 1471484.37 524733.7279 0 0 289109.0187 314660.7918 485064.9951 362293.032 254209.756 621631.1157 573875.0034 412482.4965 263844.0935 185070.2198 307341.8394 850613.97 447776.864 225135.8945 1128107.323 397964.2646 0 0 9355406.257 8790680.368 8401908.783 3196854.19 C08785;C11597;C12661;C15620 Toonacilin;Grepafloxacin glucuronide;Grepafloxacin 3-glucuronide;Pantethine;GW 6471 M+ACN+Na;M+2ACN+H;M+ACN+Na;M+H-H2O Multiple NA;NA;InChIKey=DJWYOLJPSHDSAL-ROUUACIJSA-N;NA 618.2612 42.2 4;4;4;4 618.4234_26.4 0 429373.2487 499825.2679 761258.9954 0 0 708126.335 1459022.397 1609246.313 1708218.379 2615232.902 1514491.595 1836441.474 1988336.121 1545640.713 1317730.94 1180322.967 2259493.717 1747600.096 1504809.358 1673639.886 1746143.386 2011608.936 3906377.922 0 13185.41212 2334561.416 3356899.625 1476438.459 96164013.22 1607599.833 2502418.041 3881073.836 1822039.276 1790602.776 80710322.22 2468895.906 1460976.467 847407.7412 1477898.403 1817403.588 1385103.212 999003.6898 2193908.785 0 0 0 0 0 0 0 0 0 0 10902572.51 5366043.89 15424793.64 9966991.004 4060382.419 3354061.465 7213895.287 6406416.76 10987253.36 5369338.501 2685149.105 12532013.39 16530715.89 3825012.992 8395830.092 8693609.203 20704965.96 12566587.55 0 0 12920166.96 15551362.07 16496369.06 4786509.54 7450647.094 0 2022041.273 7061683.161 17844413.13 14576146.23 11397643.27 7689264.38 8943479.868 10418521.38 8264225.326 0 4259729.299 13787135.49 0 0 0 0 0 0 0 0 0 0 8758145.523 3222529.527 0 4744413.624 12561645.55 26306144.52 29850107.21 3870358.869 0 3490871.477 13247346.09 15373628.91 14166914.89 11557249.72 12843842.22 32338255.91 13831556.7 10219868.41 0 0 2299989.436 0 9623034.071 2816452.905 1853611.974 9436033.928 7159015.713 6236951.089 6661468.603 7486801.826 10575751.71 15632920.06 1696950.173 7145704.173 0 6980938.657 12656041.94 11223024.03 0 0 0 0 0 0 0 0 0 0 4014365.577 2216779.273 1253519.644 777633.1508 2298872.917 798568.6727 57353283.69 107204242.3 4038436.869 1381114.921 4891756.196 2853339.719 0 0 0 2400047.798 3619564.167 0 0 2888541.016 1191391.95 4950967.721 2643344.33 3214602.896 4191380.624 4881758.6 3116306.914 5405734.066 2111033.472 2158340.653 2013422.382 3125521.858 3780556.341 1258932.56 695651.8878 0 0 0 0 0 0 - - - - - 618.4234 26.4 4 618.4423_28.3 0 0 0 0 1478475.656 1465663.885 3996047.289 7398089.101 7728574.645 6644017.992 9219645.426 10069467.83 9539604.5 6268825.749 6611824.254 6556244.769 5660209.496 5630773.19 10626909.41 7074718.949 7902999.574 7532133.511 1817321.304 13848247.7 1459370.218 1578707.451 9374126.481 21398123.26 6487459.033 0 8337799.001 9441693.063 4416932.104 6793748.244 8528440.879 0 7575383.187 5148293.718 5552336.771 9404060.802 7664513.829 7321363.953 6176803.669 6622399.215 2933897.39 2083537.324 0 0 0 0 0 0 0 0 7728786.695 3798879.779 0 9584798.026 7933533.569 5120419.332 6682006.138 5942864.902 9786199.516 3989278.101 10748864.93 10030664.53 9157422.527 5591825.368 13775429.17 6831159.53 13779243.18 10402848.74 0 0 7850140.826 11974808.39 12259076.75 6472520.847 9697319.847 6543332.325 11542881.83 7504000.038 12418567.71 6632319.644 9366807.039 7382472.293 7577374.951 8266236.017 7485009.266 5307656.419 5842161.637 7971616.807 0 0 0 0 0 0 0 0 0 0 5958870.268 8546970.663 4692427.203 4392096.639 9144312.02 16442200.26 18387771.37 7272457.159 6704353.134 5497724.656 8211333.357 11259116.53 13747010.55 7813189.119 7950307.428 14003863.94 8176955.083 8147858.722 0 0 6877987.205 7731638.199 7478465.696 2655793.776 6377936.608 7328026.284 9466146.628 6683166.103 6187533.189 8045512.088 12570801.69 14708365.09 6336913.927 5272575.256 4404824.691 7060274.698 9117305.925 9272922.739 0 0 0 0 0 1052443.684 0 0 0 556523.5268 9789765.462 6483782.184 4385986.089 4779449.646 8072879.627 4349594.985 11567175.88 0 13115314.95 5917450.221 9499997.885 8099001.2 0 9573934.56 19613421.44 9285117.449 12147825.36 429148.3057 0 9469869.124 6179662.91 8475273.718 7538556.956 9306103.991 9671250.964 10558179.5 8088577.475 14021208.28 9501068.765 6855508.1 6672899.244 7966378.747 8022230.349 4979452.483 3886647.435 459720.9711 458769.5783 0 0 1289262.188 0 - - - - - 618.4423 28.3 4 618.5142_25.5 2458554.421 4442245.078 3082665.542 2243297.01 0 0 0 0 0 0 0 0 0 0 488057.3903 1002296.374 0 406799.6005 0 929133.6974 0 0 0 0 0 4202883.025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1863690.352 2181390.926 6726625.53 5311450.48 3233490.317 3070268.925 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172499.2846 0 0 0 0 0 0 0 3358733.862 3012895.554 5799023.326 5546461.706 2207393.17 3641144.617 0 0 0 0 308272.2158 0 0 2105360.186 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3591195.945 2229893.876 6564211.327 5666465.613 2849896.75 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3082461.446 2207577.625 6155553.982 2654534.797 - - - - - 618.5142 25.5 4 618.5488_56.1 0 0 0 2275576.206 0 0 0 1041748.678 0 0 0 0 0 681716.7958 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3527432.588 2483244.265 5164842.802 3457031.481 3748545.123 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1217477.269 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2742398.786 3685383.598 4850818.016 4297118.526 3709740.89 0 0 0 751302.1097 862472.518 1036571.596 0 0 2626588.853 0 0 0 0 0 0 0 0 0 0 1355954.437 0 1751593.5 0 0 0 0 0 0 0 0 2133507.562 0 0 0 0 0 0 0 0 0 0 0 0 4518167.795 0 4402557.625 4237073.362 2967271.643 3776290.785 0 0 0 0 0 0 565085.8662 0 0 0 0 730823.1857 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1179983.154 0 974344.4924 0 0 0 0 3289213.737 3382601.832 3921971.55 1930259.444 - - - - - 618.5488 56.1 4 618.5717_35.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 922827.7966 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1350952.382 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3784561.86 5750527.167 155239.6271 0 0 0 0 0 0 0 814825.2231 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4587504.943 0 0 0 0 0 0 843445.6549 0 0 3955229.837 0 0 0 0 0 6052169.975 1364695.992 0 0 3596293.843 1794216.488 0 0 1155071.671 0 0 0 0 0 1181468.144 0 0 0 0 3304587.144 0 0 0 0 0 0 0 0 0 0 0 0 1736661.76 3124388.162 0 0 0 0 0 0 0 0 3214683.666 0 0 0 0 2525937.289 0 0 0 0 0 0 0 0 0 0 1624409.625 0 0 0 526741.7494 1392535.82 664993.394 0 0 0 0 0 0 0 0 - - - - - 618.5717 35.5 4 618.5959_54.3 16490577.25 16780546.58 11520742.07 18254086.9 21553031.59 22029692.02 16317226.98 16590824.55 17225446.33 17483813.17 17014754.18 16732682.93 17316020.29 17759989.74 16940795.79 17503316.01 16676601.03 15148748.84 17826740.29 16711583.93 15561906.19 18974059.05 16736063.34 19949691.62 32480674.81 21168105.9 16001658.11 15025613.36 16869722.63 16943975.35 17410245.77 16797158.68 15719498.91 18081008.9 17014239.83 16733984.47 16214024.5 18240432.89 16065230.85 17080079.53 18072383.41 18578464.99 17996063.73 17723936.05 21325700.06 23183253.2 14118875.52 11394945.16 13379248.44 10258321.98 9072565.277 18340488.36 13406548.99 17937496.9 20925060.39 17618740.2 19014143.05 18364928.28 18676966.27 18878837.34 19048162.48 19206016.6 24184825.49 22576036.14 16790663.46 14609951.58 15261906.08 16069799.67 16767125.75 17049496.01 16719086.28 18150857.72 11708087.21 12048968.21 17612722.97 21359080.73 20255836.65 17226343.24 19246713.38 19393452.66 19400380.82 19624650.52 20161391.88 19700893.36 19373936.6 19424694.91 18412094.72 17912152.14 18422076.56 20775843.5 18681669.8 18749429.56 16760208.91 16789395.05 10882946.15 10266868.2 9361227.964 11904760.48 9701291.549 9640630.109 11942077.36 11746010.19 19226157.25 18931274.47 17566749.41 17384222.88 17651501.87 20941475.27 26935010.47 16801278.95 19879907.7 17294948.52 22765406.81 19376529.49 17127422.49 17417017.85 18497643.77 20393752.43 20614201.25 18739771.14 12147972.27 12031413.98 18863660.23 18795058.45 18089700.54 17687995.43 17804905.98 18676486 22486910.08 19570061.58 21957061.42 17188026.44 21187314.58 21276841.15 19609525.69 17511894.73 18816241.8 18094112.23 19329824.48 18580764.2 15691162.15 16810074.69 12759439.56 12536496.64 9039749.412 8215107.252 12153252.33 14206075.98 13392872.73 13560378.98 21573994.59 17425051.55 17466490.43 17357607.47 19440203.79 19633289.65 20082195.44 19219412.06 17351905.19 19096526.68 21010835.1 22927009.46 24354225.74 19533548.93 19709453.75 20578088.55 18856546.89 13074804.12 12804680.81 21389782.59 20460352.55 19342181.21 13552748.3 18171554.4 21695270.33 21410534.95 18906570.42 16144287.18 22995288.59 18600774.99 18758435.96 18032887.01 18748131.5 18521975.41 19781980.02 15458839.55 15542971.24 9976045.851 9837224.615 7903877.942 15930755.3 - - - - - 618.5959 54.3 4 618.7735_51.9 5871436.903 727878.4226 544780.5141 858602.216 15876238 16324176.18 10131108.23 10156124 9920909.334 12381655.26 7941147.06 4341543.437 8265310.743 12811995.82 8609350.633 11170876.23 11969001.22 10489967.71 10194639.16 11107022.82 9927348.723 16755555.53 8944239.647 8893829.569 16302257.8 15125411.27 7546457.569 5223046.684 13229727.42 15775776.28 15693228.71 10945592.16 12695972.71 14645752.07 14211905.3 12772542.95 8939498.157 8669925.173 11988232.75 10777985.43 14272292.12 10992024.06 12864022.82 11667182.31 15858127.08 15845402.6 830299.3672 1050184.524 497868.1586 530798.8642 2965790.309 3430294.038 9760016.71 9390787.22 14049236.96 11800983.1 8705104.026 10441786.71 12014115.58 8410014.644 9829182.598 12730437.35 15179037.06 10659946.95 4973492.944 11610957.34 7456247.192 12871604.92 9558589.451 7144677.79 15003771.7 13779005.08 8055185.089 6513007.243 9898958.725 10508910.88 16042077.68 9370061.911 12505817.86 12272037.6 11174654.84 13935480.54 12874290.04 11412564.49 13623501.92 11359168.08 9491453.692 15014579.75 14482485.48 14263222.65 10035185.24 13405717.73 14569673.57 13887325.7 1058016.226 1993445.969 0 829826.4541 1378906.037 1441135.286 7968115.484 7301557.156 9963652.799 12224183.57 12623223.8 13990769.96 9688220.323 17776463.37 14683917.02 5290142.082 20141270 6735623.611 16708678.49 6344043.72 9709293.348 13082099.92 11467544.58 8827067.663 10089836.86 14509651.49 6932854.062 6238365.048 10709530.03 9067946.068 8121836.35 12733526.74 9320396.289 14781138.1 11805860.3 11821768.67 12690224.18 11864957.98 12260463.21 13613596.53 7916376.566 14449710.13 10472854.05 10266307.83 13549169.28 15749214.42 11294646.83 12037067.62 1116908.955 1836187.181 676780.8082 1683419.545 2177851.394 1658881.696 7577379.407 7840238.895 14258134.47 10262973.64 8974510.309 11064280.16 10529184.27 10828659.55 17205340.75 21655939.68 7396602.675 10355480.22 14384234.23 12996615.48 11023151.21 11302218.53 8713118.594 10009822.89 11332337.54 7090248.981 7495280.16 14337953.23 10446533.86 11266620.94 6558711.032 6340192.77 9988275.007 18819442.33 13958356.4 10648458.06 22636658.56 13683609.28 11012393.27 12116661.45 13106249.46 7959467.826 13093482.82 10094575.34 10563002.72 2213947.04 1883472.74 1502190.772 5159226.417 - - - - - 618.7735 51.9 4 618.8105_66 0 0 0 0 0 2661323.897 1211116.495 2155699.894 1428161.842 0 1426307.172 0 2074659.921 1332336.183 2214144.411 1996424.357 1830322.954 2670853.911 1836774.213 1446274.878 0 2513241.792 2071956.975 1644409.903 5119589.641 0 699083.8109 2600172.828 0 0 0 0 3841279.423 3180176.781 1602767.122 0 0 6301013.04 0 1672648.686 1670132.186 0 0 1869768.561 0 4030367.2 0 0 0 0 0 0 3063371.756 1381977.603 2183476.658 0 2316073.314 1717655.139 1678808.534 1251830.94 4826518.496 1499842.667 3042060.922 0 0 1825959.153 3173575.363 1577999.607 1504736.221 1943973.968 1348641.428 2710539.975 1871924.321 1935557.32 3196800.981 1636556.599 1167678.217 2610030.194 2980231.732 3088003.931 2108094.411 2094577.809 3460632.053 1689651.587 0 1255397.995 1782456.13 0 1672459.995 2055628.451 1583925.697 0 0 0 0 127831.2394 254123.3165 0 0 0 0 2245696.116 1147478.751 2302681.638 1498273.387 3772442.253 1943514.176 2028834.669 1376313.304 0 0 1520995.609 0 5301574.73 0 2038523.681 1645958.181 1470522.404 1503690.625 1341775.43 1404774.641 1182184.397 1288954.077 0 5020980.803 1767141.578 0 3536003.252 3335768.194 2373527.576 0 0 1942181.91 1559923.715 0 2392831.897 3027836.686 3325229.866 2871125.395 1752712.718 1419771.677 0 0 0 0 0 1090319.335 613039.6878 1450446.005 1476801.714 2149364.771 1399152.823 1788103.718 2001324.734 2659860.025 1964881.402 0 0 1666305.808 2014731.403 3604562.984 0 1800740.457 1372005.333 1129853.518 2509303.236 0 1381647.696 1379089.922 3307767.196 0 4324277.064 1841089.714 0 1864297.679 2309545.783 0 1663552.202 0 1503462.922 1574045.777 1315226.171 6848337.47 4971001.408 3267974.102 1963173.951 1138215.757 1917512.284 989295.0935 1066186.217 2199250.847 - - - - - 618.8105 66 4 618.8298_34.7 0 2418971.639 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2240692.498 120981.722 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3048120.084 0 0 140355.9933 3278962.746 0 0 0 3776709.627 0 2814050.414 0 0 0 0 0 0 0 0 0 0 0 748426.5164 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3260733.732 0 0 0 478808.7695 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4179696.469 985066.8385 0 0 0 0 0 0 0 0 0 0 0 0 0 0 696306.6508 0 1778391.894 0 0 0 6042755.198 0 0 554462.1349 545637.3053 519652.5892 569429.1905 - - - - - 618.8298 34.7 4 618.8573_17.7 0 0 0 0 0 0 0 0 1057991.534 0 0 0 212837.0242 0 0 0 0 0 0 0 0 0 0 0 0 0 0 62556.0563 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 49590.92774 0 0 0 0 0 0 0 0 0 0 0 0 0 362834.5317 0 0 2915446.875 465768.0039 0 0 0 0 1090469.923 0 0 0 0 0 0 0 0 0 0 0 161753.4927 0 186349.6395 0 0 0 0 0 0 0 0 221118.6129 0 0 0 0 0 0 0 0 0 0 0 0 0 0 427299.2101 0 0 0 0 0 0 0 0 0 0 0 75726.24579 651305.6653 0 0 12748.05184 55673.85263 0 0 0 0 1585074.664 0 0 0 0 0 0 276573.0823 0 0 0 0 0 1347735.172 0 0 0 0 12661.45463 0 147908.599 0 0 0 0 0 0 0 96398.17438 0 5251748.346 0 295472.5703 0 334190.297 0 0 78585.93068 422551.9913 0 183874.0432 0 0 0 0 0 0 0 0 0 0 0 0 0 212757.1201 304031.7107 0 0 65582.17052 0 55069.84436 52063.59873 87452.1308 66330.95131 57976.38497 - - - - - 618.8573 17.7 4 618.9216_53.3 3102953.258 0 0 0 1396755.631 1876164.277 804022.1252 2124967.898 2725624.273 2046674.201 1913031.05 3447376.673 1427020.67 1343603.052 1681505.039 2156397.043 1841561.147 1616276.878 1449909.368 1507151.48 1787085.814 1687778.024 2349833.968 3415585.914 2168242.465 0 1165410.255 3600410.186 758154.007 33955035.92 4662595.291 1715570.782 3471188.557 2067796.142 1920923.138 35048945.13 0 1897685.902 1801569.106 2072024.881 2918088.602 2459379.648 1712551.048 1662984.634 1825318.503 1368583.671 0 0 0 0 3946164.437 4675447.874 4941350.043 3665011.719 5444020.579 0 9386148.362 7701248.986 0 0 8118679.411 7865947.698 11082773.16 5440901.48 3122212.798 5363377.913 11992163.41 3820983.338 0 3951250.498 13553785.49 8767797.695 4226468.322 4268403.341 7445273.242 11907381.38 12631895.25 12086134.09 10672959.34 2693672.577 2548199.288 0 7677177.646 521538.5281 7967784.136 1901721.897 9535019.068 0 3288852.098 3349249.77 5810476.567 7879176.454 6279143.785 5062474.37 0 0 0 0 0 0 3809347.461 1758245.757 3723445.088 5513397.902 2589601.573 3381855.029 5593335.24 14117573.52 16166214.13 0 1447123.127 0 6328010.563 12586665.12 8234549.609 4146674.602 2082189.987 14411629.23 1190362.673 7041504.438 2809104.312 1869064.029 0 0 8656311.618 2685693.188 5855477.716 4923909.894 0 6396480.017 8188296.831 7758540.384 8735097.592 8575815.315 2220258.557 3361850.166 3359149.771 5638976.85 8260692.534 15421217.01 0 996955.9366 0 0 0 0 0 0 1755965.907 1556684.784 2889905.168 1803368.9 2525996.143 1811433.592 1905337.607 1587682.745 37615670.07 34795716.78 4376237.744 1402880.983 2930912.08 3559511.766 0 772485.7429 2421039.757 2889786.613 4170081.559 1461142.76 1635646.891 2975273.896 2105287.671 1980848.128 2663612.074 894349.489 1879061.674 3554964.51 2944184.356 4535544.042 1686964.355 2771613.942 2633644.613 1995865.634 2979456.193 2327955.201 1524036.006 1756149.747 1519591.89 0 0 0 3299337.08 - - - - - 618.9216 53.3 4 618.942_61.1 8226308.513 0 701360.0159 1032543.464 6752086.197 4632944.028 8992059.086 14639839.76 12024345.94 17434564.88 15638312.81 23928927.85 11106084.47 17302202.57 8733146.664 10722465.4 8045166.97 10137735.28 14259388.2 15026188.67 17160259.66 8455340.092 5698624.788 14292263.69 5725110.943 7228935.714 8166368.308 20947913.84 13435766.65 12045149.48 13425326.27 16393686.93 8638601.229 3837872.216 10522221.48 15649583.41 25168338.65 15392435.66 9965721.686 10250777.94 8187141.574 8906027.958 12862246.73 16109854.29 6879560.877 7241842.831 703084.0957 533679.5356 2665613.534 0 665719.2963 0 2830338.397 4021553.702 7475257.08 11753624.23 10348025.64 8685681.299 11376867.32 23174877.13 9036808.969 15192109.64 7229931.748 8741245.123 9805765.578 8179681.829 12746265.51 12851748.71 18597751.01 15107868.86 5460552.123 7404481.368 2492550.71 2793078.129 15962223.81 18494144.11 4442518.259 15806812.11 14117701.59 13675955.07 11422954.99 15058702.03 12783568.71 12800015.58 10497706 19425187.65 24049848.72 8847208.046 14503159.12 12237309.94 7583403.61 13529583.42 4848710.083 5666450.483 0 1217377.588 0 0 0 0 3152692.466 2924684.2 19735702 12777306.09 10099803.29 7072320.617 12818686.36 5856060.455 17124565.65 6913650.574 1699425.999 12723916.03 9898094.686 11450431.7 9476436.359 7704146.844 10072636.77 15913436.75 19379766.76 15821852.99 2582952.99 2759148.494 11292825.24 8929770.695 9533830.143 16513924.86 12574567.96 8813047.478 16309709.54 18041010.15 16268474.55 11670988.63 15359107.39 7336405.502 17329295.73 10422939.2 15742958.87 13099235.56 16808491.09 3087955.102 5017929.978 5365735.769 0 0 0 0 433093.6708 904868.7446 3835802.484 4207999.932 12657089.35 13548775.73 11634800.5 11030797.68 11757362.36 11959358.49 5233855.554 5410308.224 14009492.19 18032543.03 13595623.37 13596530.43 13259311.2 7263622.662 11326617.7 10719643.79 11701042.56 3835808.954 4153759.126 14201256.3 8319236.157 11093562.75 4752419.868 20390444.61 14540588.09 15069550.4 13402586.22 11195488.3 10780313.07 15485928.1 19144755.36 9165264.223 16443642.61 22473522.01 10594732.79 8315736.111 8061096.536 318165.9876 1113378.076 0 9941777.452 C05696 3-Phosphoadenylylselenate;3-Phosphoadenosine-5-phosphoselenate M+ACN+Na Unique InChIKey=AZRLZPIFEZUZLW-KQYNXXCUSA-N 618.942 61.1 4 619.0027_23.4 0 0 0 0 0 0 0 0 0 37739.0916 0 0 0 0 0 0 0 1342127.406 0 0 0 0 0 0 0 0 0 406052.1635 0 0 742516.3134 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 109105.4627 0 0 0 0 0 0 0 0 0 136069.8468 0 0 0 0 0 0 0 0 0 0 0 0 389436.3175 0 239326.0446 0 0 641844.0858 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185845.7397 0 0 0 0 377533.1507 0 570427.1176 0 0 0 0 0 0 0 0 0 0 0 397271.0897 0 0 0 0 1558866.054 0 0 287316.1817 0 1295462.533 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288228.6603 0 0 0 0 0 0 0 0 0 0 263859.3905 0 0 0 0 0 0 0 0 0 105587.5755 0 0 0 267041.6624 0 0 150705.8875 0 0 59464.58053 0 0 0 0 0 0 0 - - - - - 619.0027 23.4 4 619.04_23.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208352.5042 0 326380.9174 0 0 0 0 0 0 0 0 0 0 0 0 60734.59789 0 0 0 149044.7526 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 115095.0407 0 0 0 230845.878 0 0 0 0 0 285355.8491 0 91667.82138 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311909.4775 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279761.2462 125433.2215 89789.62206 340505.1633 404020.1977 323103.4564 0 0 0 0 0 0 79496.3031 0 273624.603 0 0 0 0 0 65565.3696 0 0 0 0 0 0 0 0 0 0 205474.4954 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243184.6824 0 0 0 0 0 0 0 0 0 0 584217.133 0 0 0 299023.9167 670861.9464 0 0 0 0 0 238343.7667 0 0 44559.96735 0 0 0 0 0 0 0 0 0 0 C15641;C20784 XCT 790;ADP-5-ethyl-4-methylthiazole-2-carboxylate;Adenosine diphospho-5-beta-ethyl-4-methylthiazole-2-carboxylic acid M+Na;M+Na Multiple NA;NA 619.04 23.5 4;4 619.0997_23.5 0 0 0 0 0 0 126513.223 232604.3397 196509.2658 103304.6899 630091.598 161458.8936 213353.3764 102775.0074 583589.3812 362434.7011 164746.4497 144399.2055 331802.8949 193297.985 152986.2882 292763.3108 0 457103.3 0 30497.77959 318152.0574 474224.2141 519900.3937 0 285723.8581 379330.2622 0 167068.2806 183165.0731 0 207806.759 209304.9965 229333.3764 309441.2364 251779.9282 63944.8267 313461.5757 232563.9511 26114.19994 0 0 0 0 0 0 0 0 0 334975.5545 0 0 198203.0512 381652.8394 186647.737 215098.475 345090.9444 814751.4505 212127.525 0 1043378.733 75598.65311 51474.45545 354436.9171 0 1018801.11 586419.8579 0 0 807687.7005 352487.345 413743.4727 1012008.582 488305.6252 0 425947.9502 685158.266 813883.1231 333882.3365 352613.846 923905.6232 286120.1629 0 690793.0239 102113.8747 297234.5458 144018.4822 0 0 0 0 0 0 0 0 0 0 0 312268.5418 133025.0465 306467.2829 611944.9329 1415911.594 538442.2046 316473.7796 773889.4649 0 499875.2672 0 407682.8139 1179811.236 0 200081.7551 293489.4872 250187.2901 0 0 513919.8561 806333.9541 414435.7302 0 0 571619.5931 0 636742.4164 91308.15093 203284.9139 763079.3994 930983.2043 294668.6372 0 0 0 555346.5299 534410.8617 0 0 0 0 0 0 0 0 0 0 193063.5202 211141.2256 212099.8271 154066.9097 259841.1484 176349.1142 0 0 349837.7859 153227.6278 358055.3333 397854.5984 0 191952.1177 253021.7301 178742.9215 223203.965 0 0 298097.3482 458819.7219 312007.4066 295501.0796 189792.9049 155577.6172 616173.5078 241110.2187 386417.669 350892.1128 382478.3246 266434.2864 287459.0286 297327.9502 207765.672 143525.102 93005.72389 0 0 0 0 0 C00190;C00935;C01623;C04360;C17458;C18094 UDP-D-xylose;UDP-xylose;UDP-alpha-D-xylose;UDP-L-arabinose;UDP-L-arabinopyranose;UDP-beta-L-arabinopyranose;UDP-apiose;UDP-D-apiose;UDP-alpha-D-apiose;1-O2-O6-O-Trigalloyl-beta-D-glucose;126-Trigalloylglucose;Gallotannin;136-Tri-o-galloyl-beta-D-glucose;UDP-L-arabinofuranose;UDP-beta-L-arabinofuranose M+2ACN+H;M+2ACN+H;M+2ACN+H;M+H-H2O;M+H-H2O;M+2ACN+H Multiple InChIKey=DQQDLYVHOTZLOR-QDHANXEVSA-N;InChIKey=DQQDLYVHOTZLOR-IAZOVDBXSA-N;InChIKey=SYVORCSTSYHSPN-VPPDZDBCSA-N;InChIKey=LLENXGNWVNSBQG-UHFFFAOYNA-N;NA;NA 619.0997 23.5 4;4;4;4;4;4 619.1043_86.2 0 0 0 0 339038.5317 291343.208 0 0 0 65176.64274 110443.5564 414756.6052 0 147362.6083 0 0 0 0 0 0 202151.0922 0 0 0 440485.1624 426367.3392 0 572450.0617 201079.2039 0 0 0 441139.1253 155525.3426 29499.33359 0 0 0 0 0 0 155101.8635 232582.8136 94949.77306 412781.7575 479549.3792 0 0 0 0 0 0 0 0 0 81285.61609 0 0 95652.76916 62923.37135 99353.19357 0 0 0 169811.5168 57438.14295 56370.75276 114743.0931 57683.16416 58232.29106 56837.48231 56221.53144 0 0 59235.59442 78300.05713 62289.4875 502371.469 62717.2364 62941.02118 78180.94435 78629.36338 102564.5194 86023.69968 59643.90019 1071068.918 64426.15555 59430.49766 0 370234.3403 56136.58572 69122.52135 122876.5516 96912.98613 0 0 0 0 0 0 0 0 695346.1204 0 73031.90703 0 0 0 379898.0748 158932.0331 0 0 370921.5584 129062.5267 0 0 0 0 130048.451 21325.505 0 0 0 0 0 42468.92576 0 69393.43287 369900.3385 0 31581.40362 0 81930.43696 0 107824.6481 0 0 0 89083.68254 0 80707.52778 205133.663 0 0 0 0 0 0 0 0 245102.7674 0 0 0 0 0 0 0 31038.98506 29083.91786 5129.051093 0 433414.6367 0 0 39107.46037 10101.41516 0 0 0 261787.4976 36871.24932 379330.3257 212552.0356 186662.4914 815293.8437 0 0 0 187528.2733 55382.82628 39284.30259 0 125319.8072 0 148314.7853 172066.5384 0 0 0 0 C00190;C00935;C01623;C11600;C18094 UDP-D-xylose;UDP-xylose;UDP-alpha-D-xylose;UDP-L-arabinose;UDP-L-arabinopyranose;UDP-beta-L-arabinopyranose;UDP-apiose;UDP-D-apiose;UDP-alpha-D-apiose;IACI;N-(Hydrocinchonidin-8-yl)-4-azido-2-hydroxybenzamide;UDP-L-arabinofuranose;UDP-beta-L-arabinofuranose M+2ACN+H;M+2ACN+H;M+2ACN+H;M+Na;M+2ACN+H Multiple InChIKey=DQQDLYVHOTZLOR-QDHANXEVSA-N;InChIKey=DQQDLYVHOTZLOR-IAZOVDBXSA-N;InChIKey=SYVORCSTSYHSPN-VPPDZDBCSA-N;NA;NA 619.1043 86.2 4;4;4;4;4 619.1455_23.2 0 0 0 0 0 0 0 0 0 0 0 0 710925.4381 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 64048.73343 499956.32 0 1732013.249 0 0 0 0 0 0 0 0 388993.4545 0 0 0 0 0 0 0 0 0 0 0 0 690879.5693 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 539692.7551 0 0 0 0 134700.8386 13209.9022 0 0 641443.2482 764291.9047 0 0 549768.4989 314012.6432 0 176460.9608 0 0 0 0 0 0 0 41943.91458 0 0 0 0 208368.7461 504019.7899 0 0 399330.7528 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205848.9888 224552.2207 304377.1989 0 0 0 0 0 287883.6506 0 0 0 0 239716.5246 0 0 255019.7358 0 288538.5122 0 308543.6952 234764.9355 0 0 235496.3453 0 293321.1894 322094.6137 0 0 199938.6952 271878.6728 0 0 0 0 0 0 C14525;C14863 Mefenacet;2-(13-Benzothiazol-2-yloxy)-N-methylacetanilide;2-(S-Glutathionyl)acetyl glutathione 2M+Na;M+H-2H2O Multiple NA;InChIKey=QEJUVDVAWJBQIG-RNWZLCBHNA-N 619.1455 23.2 4;4 619.2371_23.5 0 0 0 0 0 0 0 60069.58737 203819.3546 542833.5039 34194.1525 107947.7374 224654.7496 150585.0599 50001.23315 0 0 0 76647.35514 112332.9888 0 62074.36232 0 160495.5556 0 0 51793.49498 199976.7724 0 0 79195.38069 0 0 83397.77195 113544.207 0 74318.43228 0 0 113469.3961 109257.7989 0 1050217.351 68794.15708 0 187082.6623 0 0 0 0 0 0 0 0 147000.7542 217592.5727 0 0 129182.6015 89628.58751 388898.432 132552.3558 0 490010.9852 221744.4075 241825.4462 143051.1644 66391.66283 113157.7546 56154.54401 211477.2342 69503.21427 0 0 471215.4809 132687.1858 168018.6291 593926.4088 391454.3907 0 132583.2405 69355.26655 152384.9885 135838.0903 62710.40473 86952.2448 107538.7301 0 120691.299 342350.1936 175754.7506 70250.92312 0 0 0 0 0 0 0 0 0 0 0 50470.44461 125165.9501 0 260671.7798 721710.072 557360.2006 0 182795.9183 0 154460.8691 0 203515.4508 0 0 143004.4201 0 225235.5338 0 0 346861.9935 0 627288.3201 0 0 265964.6244 513269.6283 0 220689.9542 0 0 171430.5164 176273.9365 207830.5066 0 128446.5549 428617.5309 276386.6223 0 0 0 0 0 0 0 0 0 0 0 197326.5427 0 0 123284.3525 1830766.275 0 0 243836.141 75311.17465 137691.8981 133864.0544 0 141558.264 0 132556.6599 183448.087 0 0 343750.0159 208709.4446 428918.0316 0 129345.9567 297818.2499 380844.4865 152672.297 545062.0477 244432.055 166608.929 193842.7778 301181.7314 142182.7421 0 0 0 0 0 0 0 0 C09134;C15360 Mezerein;Evadol hydrochloride;2-Amino-12-bis(p-methoxyphenyl)ethanol hydrochloride;beta-Amino-4-methoxy-alpha-(4-methoxyphenyl)benzeneethanol hydrochloride M+H-2H2O;2M+H Multiple NA;NA 619.2371 23.5 4;4 619.2657_25.7 0 1430673.607 1303022.474 1671253.911 0 0 229699.3983 219099.9815 302330.871 492753.9956 370495.9208 390243.6057 513391.1354 437742.7927 424164.8032 410984.1482 403272.6672 253297.2387 353823.8284 464085.9115 277517.7295 476513.067 0 3458505.089 0 0 295829.2656 696716.1742 279376.1061 840303.453 411786.1576 325508.3985 0 573177.6928 229154.6192 0 511268.8266 410383.1997 750299.0473 383577.3219 267484.1553 305212.4239 164693.5568 228175.1657 0 0 1795590.891 1526415.108 1219411.324 1972427.814 2702510.576 3027348.442 0 0 368657.2655 129526.773 0 156485.9339 349516.7658 305567.522 239724.6427 196614.5661 225903.006 0 211562.8926 385553.3388 582272.518 188341.7289 218419.8895 73250.48088 399823.6573 466944.4148 0 0 220539.3767 185542.6058 313128.9798 151428.5477 196412.3032 339335.2507 385207.8234 135751.3423 359157.0141 402852.7171 371061.223 247551.8504 219134.1176 121711.7744 362344.7912 207617.7488 118523.1833 202929.0752 0 0 3300674.793 3524123.197 2532071.735 2518501.307 3028257.766 3151550.22 0 0 273739.976 210484.8648 83941.24255 259546.2302 246688.3058 563065.3051 376137.3706 443316.8012 181496.1738 37781.76647 173792.8604 409839.0113 370407.8536 204054.659 137994.4829 278865.2732 140382.9365 235366.4249 0 0 253587.5326 249683.9993 338245.099 215345.8048 336661.4427 179523.7987 381301.9306 280316.3955 87097.54019 320007.6467 460406.2182 421273.8836 209022.017 104248.072 147111.9655 277705.3347 368171.4766 321661.6561 0 0 3079298.613 2813584.401 3350272.965 2513890.389 3484232.249 2914841.721 0 0 254478.6861 112675.2484 87734.76007 120001.9953 41358.29569 208195.9343 0 0 228487.9416 156288.7399 158043.6695 180652.8819 0 154147.9846 664655.5005 307366.3447 256587.641 0 0 125410.8708 390776.44 642772.3495 231982.0414 246766.395 129673.667 293973.8901 128536.0302 503384.3322 0 255098.0896 162147.0418 257009.7697 125804.5762 70117.64155 219408.235 19237.20481 0 2972542.491 2431011.613 2632282.851 1070398.275 C10881;C11225;C17684;C17819 Schisantherin A;Gomisin C;Herbimycin;Herbimycin A;Lappaol A;Gomisin G M+2ACN+H;M+2Na-H;M+2ACN+H;M+2ACN+H Multiple NA;NA;NA;NA 619.2657 25.7 4;4;4;4 619.2874_23.2 0 0 0 0 0 0 76468.98056 78403.59696 0 0 0 0 0 239580.8847 143443.9075 0 0 0 23505.47761 0 0 0 116061.1813 0 0 0 0 0 0 0 363455.542 0 0 0 133516.0697 0 0 0 0 666451.0247 0 0 1548558.088 0 0 0 0 0 0 0 0 0 0 0 1044063.09 0 0 340203.0952 280603.2048 242580.8833 0 0 343151.8344 0 0 212324.1293 0 136470.3806 0 0 161314.3639 96597.32397 0 0 88408.39034 167873.2237 128557.3038 0 0 0 0 337236.2789 225769.1652 85343.59607 0 105979.7088 94924.82918 0 96564.42361 310226.6571 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245525.4759 0 925996.551 229332.7798 0 496655.923 0 0 0 0 0 0 0 747578.0346 0 0 0 210718.7753 0 109098.6065 0 0 0 0 0 273590.1395 0 72623.91102 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34286.51042 0 0 0 0 0 342815.5607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1077126.107 170773.3081 0 0 935865.7251 0 0 0 0 0 0 C08777;C08780;C08793;C14316;C17585;C17586;C17997 Quassimarin;Salannin;Cucurbitacin A;SB 218655;Butirosin A;Butirosin B;Oxyapramycin M+2ACN+H;M+Na;M+2Na-H;2M+H;M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple InChIKey=FXMIXHYJCNZLFE-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA 619.2874 23.2 4;4;4;4;4;4;4 619.4341_26 0 0 0 0 0 0 1481411.775 1307861.684 1547356.849 1391533.716 1817392.171 1850570.439 2339918.951 1200052.942 2064645.514 1009718.301 759503.0635 1107726.743 1966980.912 1458169.623 1242336.094 1147059.461 0 2391069.737 0 0 1135495.262 2142127.853 1101045.072 6435450.986 1894324.08 1796501.312 0 1717097.766 1939345.058 6815854.938 1338425.908 1084476.855 1287871.399 1237373.05 1154196.147 1364090.986 1076633.864 1399766.392 0 0 0 0 0 0 0 0 0 0 1085913.923 553547.3687 0 1465285.347 1167020.064 1156595.14 1013893.952 1050748.077 2865653.827 1460828.739 2356936.205 3167971.559 2315507.155 2574786.434 1459315.945 697533.7622 3383584.981 2690491.802 0 0 1356191.259 2665064.858 2551659.979 919602.88 1224794.955 1578858.113 2171324.652 565921.0864 3042242.17 1293219.826 2698410.721 1717994.594 1610721.214 914729.8106 1699831.664 705524.3224 1562593.321 977813.4096 0 0 0 0 0 0 3132582.603 0 0 0 920838.675 2048679.9 1050118.386 734296.309 2487158.995 2850568.258 4303323.098 1662657.089 1205635.264 1134211.164 1287478.058 2053028.243 1301227.955 1816560.26 1710250.141 1568699.765 2986652.069 937262.7389 0 0 1731629.944 2475888.773 1294844.88 369549.9618 1468595.826 1348215.868 1960593.922 635466.7293 934026.3012 1618000.386 2275296.874 2791851.192 871680.6522 1992991.692 1258651.11 1659872.814 1496411.05 1178830.863 0 0 0 0 0 0 0 0 0 0 817592.3038 922160.7851 1152195.395 1148590.299 1163035.338 1000098.682 3912775.622 6731770.312 1903040.401 1204485.45 1254423.204 1353480.417 0 0 0 743212.168 1905733.698 0 0 1226408.871 1199702.924 2052219.821 1502215.335 1793529.131 1184286.539 1766283.315 1370592.469 2214484.025 1635474.439 1706605.825 1830849.863 1839046.984 1711670.497 1203859.286 1209247.508 0 0 0 0 0 0 - - - - - 619.4341 26 4 619.4441_28.1 0 0 0 0 0 0 650691.9776 882816.9463 992646.7301 793586.7023 1028318.991 1188673.626 1089636.855 853509.0363 862309.0978 827229.9773 788785.3876 785430.9785 1076767.048 847192.1367 926258.1856 963536.2957 0 1447130.278 0 0 998053.8506 1444620.536 725953.0091 3259023 1179757.79 1091070.381 0 891524.4243 981684.6053 7756102.922 987954.5889 954279.7392 833913.4645 937168.3995 886159.225 911188.854 767079.485 896856.0868 0 0 0 0 0 0 0 0 0 2220705.454 1112454.824 0 0 1824556.963 1275986.423 511252.773 517705.5921 526575.3974 1585635.872 0 963156.5267 2285018.422 1387380.257 803942.5862 1713396.517 1217114.563 3036648.826 1886083.05 0 0 1310260.179 2252305.717 2194248.51 836991.0601 1379758.852 980309.3672 761656.6124 1341600.084 2037050.284 1962843.139 1238113.885 1156761.467 592728.4902 1070889.928 928930.1092 974868.2586 703047.8631 1470702.704 0 0 0 0 0 0 0 0 0 0 555196.5179 1699516.917 658573.7966 92269.41216 1459974.296 4099404.788 4416848.927 1001660.771 741452.0429 0 929932.3362 1934724.27 2152264.193 1144349.792 1228057.349 3333530.463 1002174.112 717786.3947 0 0 1201550.576 1647167.34 819352.6947 0 814386.3539 1224798.107 2038182.922 315414.1062 787417.3143 791318.017 2135948.937 3415667.697 555106.4883 348025.1409 258010.3227 1087162.859 1859805.847 1411655.271 0 0 0 0 0 0 0 0 0 0 1054620.066 528960.0941 196410.3779 0 943473.348 0 2317321.199 4203961.557 2127816.571 319045.6109 1170650.149 975279.867 0 667272.1744 0 964250.0266 1860262.938 0 0 1306664.76 455593.1976 1226978.8 1025333.918 1797082.248 1867850.962 4641233.035 925630.0816 2670182.483 1805267.895 735584.2882 848604.903 819068.356 1113219.859 241522.5595 0 0 0 0 0 0 0 C15117;C15881 3-Methyl-19-nor-17alpha-pregna-135(10)-trien-17-ol;Spirilloxanthin;Rhodoviolascin 2M+Na;M+Na Multiple NA;NA 619.4441 28.1 4;4 619.518_19.7 0 998232.3066 0 748.3088151 0 8405.611977 0 0 0 155577.3767 0 0 0 0 50475.96563 0 0 53624.90617 0 0 0 314679.5532 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6574.960138 0 0 0 0 0 0 0 0 0 388816.2207 17630.09362 0 0 0 0 38402.50731 0 0 274774.5343 0 0 129178.4262 121837.764 0 77786.83994 0 0 57611.02399 0 0 0 0 0 207208.3915 0 0 0 0 0 623080.0115 0 0 79703.28952 19060.38362 0 21613.20414 0 0 0 0 0 514922.3106 0 0 18822.51682 0 0 0 6519.102667 0 396468.5161 0 0 6491.872028 11688.08316 0 0 0 0 6441.041501 6126.376333 146295.7904 31714.70567 0 0 0 0 0 0 0 0 0 162217.8478 0 0 0 123719.7749 10420.95074 0 0 122096.2237 0 0 0 658430.8985 0 0 0 0 0 0 0 0 0 0 0 0 0 342360.474 0 0 0 827237.2407 0 140376.4188 0 0 0 0 176599.4142 0 0 0 0 0 0 0 0 0 44175.68099 0 0 0 0 0 0 0 0 0 0 0 230520.1966 0 241400.3458 0 39684.24549 0 0 0 0 0 - - - - - 619.518 19.7 4 619.5261_26.8 16670290.26 10884693.56 9869739.954 8548861.941 4784831.377 4655369.186 9956274.265 11216105.19 7760592.256 8939963.001 8607414.615 6996390.004 7631014.555 8415901.053 9551504.692 8564990.381 8512616.403 9809105.087 9495563.587 6655630.272 6126823.924 4856587.512 7056753.613 4269046.467 2750722.272 3496720.734 5834137.472 4780111.338 7006072.597 305719.0948 5762929.052 6327123.37 4382437.698 4292872.752 565012.1783 4571523.358 5666706.399 3401949.621 6840990.594 4784095.889 5466751.293 4425548.149 5203343.368 4913607.35 4770327.742 3374157.124 1898065.01 2541528.274 7268254.528 10330822.96 12131550.31 12728145.48 8723975.514 6266537.727 6744436.547 11583078.36 5811216.54 8261847.601 4747041.547 8246019.658 10053722.36 9840717.166 6373356.504 4583744.588 2427353.899 7041146.005 7594027.102 5243512.658 7073389.612 4831331.048 5354764.136 6368221.185 7013824.866 6624020.022 5165290.481 4830496.584 7078947.329 6069611.349 3745591.433 0 5104965.666 5795119.122 4677985.656 0 5628686.415 0 6320193.446 4490720.705 6430442.244 5171287.542 8271475.963 6762124.778 2929026.458 3761068.48 8968994.934 8342577.716 12413344.82 13098930.47 11582253.55 10855404.87 8713252.412 10509708.12 5329422.443 2775805.859 5073848.306 6306326.512 5830873.175 5707767.816 5392302.419 1358977.89 2375599.554 7163226.007 5829231.705 5534110.677 6099438.896 4890958.552 6743863.672 5017475.919 6085991.059 5724036.788 10639643.74 9836205.288 2273330.207 5468068.504 7731814.959 1492546.533 6105880.562 3471389.943 3865727.066 1453849.348 4341774.747 6406825.667 3156201.768 6017300.19 1447661.309 6248717.558 5370229.147 7172516.912 5015439.608 5343325.493 6287240.915 5183440.946 13012645.94 8085633.703 12823674.66 12515648.47 9628338.719 9889031.413 6814883.217 7252988.806 6863445.268 8631250.644 5134707.256 8538188.878 6376435.729 8361849.386 2684791.982 0 6243951.91 6703396.952 5521152.618 5566530.414 8949660.599 2599148.795 2853280.769 5655307.557 9109593.796 6920822.358 6194481.01 5656692.437 6318830.13 5451744.776 7624020.383 5004682.065 4540973.142 1136018.14 6194512.469 4563422.296 0 7898827.718 2271120.219 6170474.126 8685782.611 4765885.056 3701092.755 4754032.34 4631404.466 8308795.292 6597881.641 13748175.07 12823077.57 C05811 2-Octaprenyl-6-hydroxyphenol;3-Octaprenylcatechol M+H-2H2O Unique NA 619.5261 26.8 4 619.5997_23.4 0 0 0 0 0 0 0 84819.52225 527849.6221 0 82123.98873 0 0 223136.525 0 0 251034.2102 291070.4406 0 0 157936.9187 0 0 402545.8421 0 0 0 141073.657 66745.19694 0 244623.6121 94790.3289 0 100428.1284 193386.1235 0 313001.2262 92457.48468 312694.4778 75969.38477 0 13144.11524 0 69409.85804 0 0 0 0 0 0 0 0 0 0 570542.1789 0 0 0 71525.27465 0 0 72302.28193 199343.4811 0 128107.6407 456920.4794 248718.3366 327436.7632 128216.8978 158128.1177 337667.8678 160480.9095 0 0 196711.9514 23181.54587 591553.7254 0 176932.9553 174034.8952 58894.17592 21324.98881 260058.2889 237898.8307 150845.9379 77485.78927 177233.6667 384212.4147 361595.7856 32466.97618 89983.41935 125425.8568 0 0 0 0 0 0 0 0 0 0 332701.7765 249701.1033 65947.45645 222371.8407 204054.329 197632.5616 229425.0799 695961.4106 107234.8607 221341.4744 307091.6224 107262.164 253382.719 93002.18778 71258.11306 228003.6439 192410.8072 110697.3842 0 0 156813.6419 127384.8561 259913.0336 48204.14631 284252.2528 103564.5659 224055.3216 52480.10808 56751.40831 227052.3573 155456.8015 301592.1735 97869.49888 240506.8864 131875.4151 322694.9538 358472.0878 297921.0462 0 0 0 0 0 0 0 0 0 0 0 48266.20463 37711.03885 0 182093.7152 142536.2129 0 0 324535.4231 490402.4016 129472.7878 217181.7585 0 384794.9547 131036.9247 166589.0593 200205.5386 0 0 406933.3988 154571.7299 251236.7847 293053.2326 274438.0817 167379.0977 149754.6622 112182.6779 286302.5531 56353.77779 157659.1328 313473.2513 283826.5819 0 87835.35521 0 0 0 0 0 0 0 - - - - - 619.5997 23.4 4 619.6354_23.7 0 0 0 0 0 0 453056.8682 204124.5018 330253.2699 404993.2595 780383.5185 0 587912.168 197530.5932 434747.2327 174190.7986 281687.6564 0 221207.0147 953961.1923 312982.8722 440856.4247 0 227120.0041 0 0 0 320956.5599 163219.1086 273434.5879 424475.8703 0 0 122297.8952 413146.025 0 0 394916.795 282674.0517 406047.9913 0 169682.5417 0 403754.0679 0 0 0 0 0 0 0 0 0 0 0 0 0 312118.0116 1122948.029 667485.5211 439222.6807 738242.7266 1154736.525 94868.63934 1129264.709 377668.1821 775340.2128 321069.8628 190857.238 123231.6985 569151.2552 268418.3721 0 0 345607.9646 159628.069 619017.4885 0 238242.1807 267387.4451 514086.7599 404727.8821 571324.0738 376638.2036 155842.9451 603598.6331 183047.0412 493838.1016 215675.1222 306077.557 149480.2666 368939.6826 0 0 0 0 0 0 0 0 0 0 193963.5166 220818.4119 246271.9408 222499.083 187455.8808 1471957.081 1029110.109 436321.1247 292794.7236 527707.0074 276153.6585 329110.7797 285618.0483 245533.9632 277856.2864 625081.3099 540270.5482 276574.3913 0 0 335200.2659 1211167.952 0 38909.42339 307018.9158 773018.4635 146863.3967 173800.9533 211349.1787 338619.0833 528705.4003 536105.8421 318478.7998 109502.7736 445872.8578 0 269820.0634 261126.748 0 0 0 0 0 0 0 0 0 0 176507.8781 401524.2135 183707.4417 74744.98653 444663.7045 72367.92034 1580831.705 811489.2923 370210.4641 357856.3441 266358.9702 168016.3137 0 273703.3319 1159579.029 506299.9805 240522.3527 0 337995.0884 503797.7907 356276.7289 347036.2627 529841.6266 193674.7291 257573.988 420370.6089 321260.9331 1001117.009 215295.076 341159.1314 433910.0065 326693.4791 561804.7733 177916.3683 182289.7512 0 0 0 0 0 0 C20338 2-Octyl dodecanol;Octyldodecanol 2M+Na Unique NA 619.6354 23.7 4 619.7636_23.8 0 0 0 0 0 0 0 259860.5511 104669.4877 76956.82557 0 320424.2738 273151.9921 527745.8679 359345.7528 0 186706.6661 186839.3683 182306.9254 56059.7066 252390.1622 129662.1409 0 258163.876 0 0 585628.9008 291446.0249 0 0 366595.1006 0 0 0 0 0 235727.876 525742.3996 0 990656.3464 275273.03 534102.9027 297504.0269 191499.2107 0 0 0 0 0 0 0 0 0 0 456093.5671 0 0 365883.8046 635871.0882 126599.3836 505225.8776 32988.30962 143871.9139 0 258052.3401 549986.0093 0 0 155720.8199 53403.05681 311403.5346 0 0 0 0 590979.9353 163954.1947 281504.4873 431159.5698 0 169623.4838 419343.4191 287826.2622 239243.5858 283197.9368 699327.6234 723105.0308 88048.67616 136346.3813 73017.91933 207226.5801 465431.451 0 0 0 0 0 0 0 0 0 0 0 63620.36155 164300.5097 0 807925.467 396581.2561 0 318586.9257 0 282076.8839 129888.2914 109732.6084 856464.8725 220664.2132 409836.6002 636655.8473 813551.4769 320260.6009 0 0 333804.1524 0 477277.4527 188334.1209 0 208368.3047 632462.7118 102610.3059 301696.9657 56191.95633 477417.4751 549488.7975 307973.1691 242774.5579 244362.2104 137030.3729 350928.3202 127063.9842 0 0 0 0 0 0 0 0 0 0 538945.8498 736166.4207 151168.0456 162573.5867 320106.5758 0 0 0 243796.4203 440479.1961 345353.2765 214781.3866 0 0 297132.5538 202557.3797 195914.9982 0 0 330238.2679 186636.8557 360675.7272 225069.6609 153546.4467 232418.1927 261735.0886 133791.6604 246477.8609 305016.1729 296363.6528 182200.9881 353435.9787 120847.8463 151694.7739 136258.4775 0 0 0 0 0 0 C18697 Bromethalin M+2Na-H Unique NA 619.7636 23.8 4 619.8337_65.7 2923731.16 3052390.482 1835694.598 1639661.199 1980511.141 1179828.683 2881259.165 5837525.896 3070463.708 5021263.568 4110057.798 6427022.251 1808857.869 3661199.179 4061058.725 4488425.029 4216995.306 4884581.647 5990145.74 3098194.865 3819115.603 6590102.303 1157473.947 6871092.529 1709339.23 1233007.267 5539211.611 1647125.264 3959546.175 3880753.096 7566545.088 4226374.321 2307283.24 5416576.406 4544248.561 3086762.498 2935979.697 3543653.389 3087150.096 2459732.851 4271994.402 3042741.696 4126435.022 4072613.139 1894474 1636919.703 285539.6786 306289.8602 1389277.28 1138793.306 0 0 1326188.878 1258043.559 3158011.643 5251838.499 2349717.013 4022863.97 7457265.088 2659881.32 3894837.045 4927477.927 4325964.414 4586249.063 4826377.623 4239757.587 3505952.816 4904975.202 2792123.567 4377744.081 4462784.592 2715045.7 1063652.298 1106432.35 2556242.757 4449266.743 4042645.289 5121858.87 5652897.747 2453183.115 4336335.604 3871348.939 2666145.527 4808737.315 4279506.32 2772081.346 2969717.289 2832796.509 2674876.134 2987277.632 4204525.613 6238258.604 2439488.016 1186732.051 0 4645012.995 0 5191763.911 1148926.8 1951618.463 1312660.798 1175221.632 4325650.206 5970416.192 3205316.852 2526474.914 5454295.423 4380450.743 5604072.251 1845888.293 5927618.91 3690702.431 7064159.931 3429845.51 3697776.625 5585218.14 4364016.736 6574189.304 2794449.857 2778818.248 1281302.12 1486483.161 4074441.577 4965053.948 3685533.521 5348182.214 3022891.445 4308766.519 4079021.822 2541272.905 3061502.327 5562993.236 3547074.622 3849874.495 2375099.893 4346869.185 5265820.959 3380661.161 2495042.991 3541594.719 1595828.177 1096820.436 1648998.101 940723.9328 0 0 0 1047172.637 2064205.687 2026161.346 6177135.291 3028859.266 3375938.072 4801434.889 3119691.578 3996783.764 2764125.45 4007196.128 5480616.556 5366578.602 5850553.18 5280368.276 3453817.469 5153363.779 3103136.142 2233997.859 5331740.936 1660148.786 1834271.899 4863463.261 4337676.345 2414108.301 3094279.257 2558549.151 4927073.069 4223279.859 4888957.671 4501769.637 4424205.944 4062380.912 3243332.359 3194481.755 4289906.206 3939459.791 3112836.633 1834800.775 1937507.809 1026519.225 989236.4009 3179037.771 1817090.249 - - - - - 619.8337 65.7 4 619.8825_68.1 0 0 648025.0515 0 1457318.569 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 752031.9715 0 0 1515131.891 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1391584.902 1028138.856 0 474189.8417 0 0 0 651423.0312 1063910.736 0 0 298596.2686 0 0 0 0 0 0 0 0 0 0 0 743869.4525 0 0 0 0 439394.5582 438151.3867 0 0 0 0 0 572317.5178 0 1512217.689 0 0 0 0 0 0 0 0 0 0 1198062.105 1174651.3 0 0 0 1065308.878 0 0 820537.2657 0 0 0 1531503.804 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 452108.3423 0 0 0 1228495.837 0 0 0 0 0 0 0 0 0 0 0 572876.6312 0 0 1091601.954 778297.3387 0 0 0 0 756497.679 1006438.839 0 0 0 0 0 0 736540.0895 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 956310.2602 0 0 0 0 1330722.359 860603.1992 527839.551 638700.4251 735211.5256 644999.226 - - - - - 619.8825 68.1 4 619.9286_23.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 829309.1056 0 0 0 0 0 953744.9557 0 0 0 0 0 0 0 0 1314799.14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343296.3612 0 0 116395.0162 256704.3402 0 0 0 0 0 1553357.456 0 90933.70983 35675.20408 494243.8333 0 281584.3103 0 0 0 132155.2357 140820.302 201084.8155 0 0 0 0 0 0 239994.028 216066.5941 0 455878.0837 0 0 0 2208946.543 0 0 0 0 0 0 0 0 0 0 0 0 1419480.55 0 80397.31867 584512.0136 952843.1873 158216.7109 0 0 0 0 0 0 0 1725490.267 0 0 0 0 0 212569.1781 0 0 136285.5031 491846.51 0 0 0 0 0 0 1419549.029 0 0 0 0 0 862319.5716 0 0 0 0 0 0 0 0 0 0 0 264563.0291 1254204.479 0 0 0 869176.7996 3762797.034 331958.7794 0 0 0 0 856786.7994 434586.1264 164716.6749 207119.0089 0 0 0 0 309254.3717 208694.1366 0 377599.868 0 316874.6892 224134.3191 610821.0357 0 0 194895.531 194977.1459 0 0 0 0 0 0 0 0 - - - - - 619.9286 23.9 4 619.9492_61.4 0 0 0 0 0 0 0 0 0 0 468522.1418 485647.4515 252898.2402 298551.2061 0 0 0 0 0 0 497186.6876 0 0 0 0 0 574856.6704 489355.7722 0 0 0 0 0 0 0 0 485524.5583 0 0 0 0 0 0 365266.9413 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 970835.1075 0 0 0 0 0 0 0 1108357.749 414592.7573 367450.6088 0 0 0 0 0 1157522.739 0 0 0 0 0 0 0 342469.6623 0 0 342018.8204 0 0 573034.5204 0 0 0 0 0 0 0 0 0 0 0 0 1203848.118 0 1186293.431 0 0 794804.8435 0 0 0 320429.3774 0 406598.6525 0 0 0 489038.6495 0 0 0 0 195685.5719 0 0 297162.9809 168841.6914 0 0 201219.3785 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1275879.633 0 256552.4472 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 619.9492 61.4 4 619.9658_60.4 2601310.736 0 0 0 690483.8248 1270304.031 446306.7409 447454.6014 442922.3967 541373.2836 514875.9247 474901.5438 506301.731 517264.6369 530987.7728 529314.1542 405405.5772 398673.5487 558915.9895 529371.6031 487931.7162 552783.7097 541667.0107 406522.5896 644230.9711 1060367.614 536958.212 487795.5824 554570.4378 0 467187.9661 473607.7139 486795.2561 508513.6258 543134.752 1088889.767 549720.1405 511625.7024 428114.6612 460596.095 508491.0486 464717.4395 577956.8377 750295.9619 971684.8298 1042256.902 0 0 0 0 0 0 284829.6909 105103.3035 579493.6924 618531.9301 601325.6081 417742.7131 453797.1818 730152.2672 808573.7236 380627.9817 720316.353 624355.4623 585211.9895 301077.4248 1018076.084 362011.6686 594388.0089 581227.301 372660.1871 445720.9871 0 0 662004.2811 766566.7505 414409.2157 646111.4188 720317.9355 603020.4458 824545.71 663872.4006 787203.1013 994256.5716 561350.5413 932739.9745 466830.5 536682.0274 383352.2237 937906.7768 371841.2528 645474.47 1517712.988 1355656.59 0 0 0 0 0 0 0 0 830984.5707 581270.5069 482664.0706 410015.455 766634.7437 691891.2127 663021.9729 0 0 499640.35 727976.7904 690196.773 407558.9451 503074.3315 601232.0796 694392.047 703390.696 826071.551 0 0 602487.9401 991037.9688 663477.6598 902762.249 479159.3255 478450.1336 1031947.14 499795.8746 934163.428 507670.8588 749779.7734 624484.5511 1121246.211 671356.5322 923097.8581 723349.1582 930000.8141 361766.3043 207732.4829 1118015.189 0 0 0 0 0 0 581759.879 272332.4821 605529.6406 399506.6559 393161.4272 409977.3332 488573.6227 466854.8272 828151.4246 0 1586859.231 466090.5441 610241.3194 638105.7343 1808721.632 365415.4342 915540.7481 451050.9662 486405.3546 602372.5639 725045.8666 508880.0345 495469.8071 589567.8838 284273.3544 524931.9375 599710.7313 723308.4526 521917.3589 583108.9925 759939.1656 573476.2269 562332.8126 517913.4118 467696.9383 463846.6876 557042.7424 652477.8944 567035.2528 0 0 0 529280.2319 - - - - - 619.9658 60.4 4 620.0336_23.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131136.0107 584500.0502 0 0 0 0 0 97169.75225 0 1569380.792 0 0 0 260490.9175 0 0 0 0 0 653073.4281 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249334.0415 3350168.918 0 0 0 0 0 0 0 0 0 0 235620.2513 0 0 572249.2679 0 609820.6448 0 173784.8803 0 0 0 0 0 368942.3487 0 0 0 0 0 0 0 0 0 0 0 0 251922.9181 0 0 0 1307568.428 0 668097.3946 0 0 0 0 0 0 1395131.108 0 0 0 0 0 0 0 0 0 0 408392.4395 404481.9915 0 0 0 804823.5031 0 0 0 0 473379.4949 355619.3295 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296280.111 0 497109.4761 363109.6149 0 0 0 0 0 0 996523.8855 264023.7125 0 0 0 0 0 215023.6448 0 0 239561.3428 0 0 313095.0679 0 346381.5308 418812.7494 409172.7436 263035.4972 0 0 0 0 0 0 0 0 C10242;C16424 Terminalin;Gallagic acid;Isopentenyladenosine-5-triphosphate;Isopentenyl-ATP;N6-(Dimethylallyl)adenosine 5-triphosphate M+NH4;M+2Na-H Multiple NA;NA 620.0336 23.7 4;4 620.0951_23.7 0 0 0 0 0 0 0 0 4353346.958 0 846895.1133 0 0 327422.7178 0 0 1180640.736 91689.55314 1754987.135 334434.8593 271166.3238 306639.7603 0 870969.0902 0 0 0 152702.945 0 1327872.736 0 0 0 0 1192009.694 980268.6556 0 1774663.755 0 2703940.459 0 0 0 0 0 0 0 0 0 0 0 0 0 0 886725.9593 0 4990886.68 0 2755470.313 927177.1151 0 0 192927.6727 0 83142.46435 301027.4906 69416.19221 0 0 1313425.817 81501.85906 398590.4967 0 0 0 90127.57078 195915.5996 203425.2479 699712.2142 0 0 379837.7777 357674.0503 0 2836261.454 234617.1595 0 0 0 0 1388067.512 1433685.415 0 0 0 0 0 0 0 0 0 0 173078.7193 709977.7359 251931.9052 199920.2085 0 755171.5735 491511.2353 495947.8487 0 263216.8048 409983.9987 754555.9774 0 356113.1665 225674.7032 348156.4987 603325.7118 134216.7902 0 0 244723.125 0 270811.6555 393818.207 723569.1364 136102.384 196044.0697 286149.5233 419640.1703 2374215.551 235159.1164 271421.519 160450.1799 1179940.378 318540.6378 170235.3356 529562.4384 259672.7175 0 0 0 0 0 1341488.051 0 0 0 0 198542.8597 283740.6877 172894.5054 0 265819.6344 347999.7886 933518.3129 906932.3653 391545.4284 773414.9923 194599.769 364056.6608 0 0 0 431606.7052 1490452.65 0 0 267136.1055 338056.4749 259138.6961 1466069.484 181413.2813 204258.339 328665.0862 200971.0251 328533.2518 0 270960.9432 257562.3028 277340.7464 0 690883.3577 180033.586 0 0 0 0 0 0 C06397;C06398 ADP-D-glycero-beta-D-manno-heptose;ADP-L-glycero-beta-D-manno-heptose M+H;M+H Multiple InChIKey=BGWQRWREUZVRGI-UHFFFAOYNA-N;NA 620.0951 23.7 3;3 620.1798_23.8 0 0 0 0 0 0 0 35667.23805 0 750305.0713 0 0 187967.8026 131029.9121 356768.0228 0 0 654222.6835 546570.4439 0 0 0 0 638075.2911 0 0 0 0 0 621646.4644 174571.1816 0 0 89404.25044 0 848152.9417 383316.7906 226852.6385 0 0 0 0 211100.2486 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127879.7991 0 0 0 0 0 0 0 0 235182.4619 131706.9794 0 1716059.264 265724.4705 0 0 0 603475.6188 392565.8207 0 26620.35216 0 0 331444.0868 0 0 327338.1823 0 0 238337.1458 194916.6543 0 0 81717.37278 0 0 0 0 0 0 0 0 0 0 0 433503.3659 0 0 0 1152848.948 0 607150.3089 1083293.984 0 315558.2138 0 0 0 0 0 0 1527113.812 0 0 0 0 0 0 0 0 0 181690.764 0 1171026.82 597726.1664 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 779907.8905 173784.3898 120810.8343 97267.88466 277682.9865 0 1870883.194 795415.9151 0 244789.3243 0 383933.6522 0 0 0 0 294861.6491 0 0 853679.7394 0 540623.9018 0 137374.3286 335744.5689 1804338.966 0 103164.7511 0 168603.7487 356917.2847 0 280067.6753 745370.1977 0 0 0 0 0 0 0 C07206;C10221;C10238;C17639;C17640 Zafirlukast;Epicatechin-(4beta-8)-ent-epicatechin;Procyanidin B4;Catechin-(4alpha-8)-epicatechin;Procyanidin B2;Procyanidol B2;Procyanidin B5;Procyanidol B5 M+2Na-H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H Multiple InChIKey=YEEZWCHGZNKEEK-UHFFFAOYSA-N;NA;InChIKey=XFZJEEAOWLFHDH-VUGKQVTMSA-N;InChIKey=XFZJEEAOWLFHDH-NFJBMHMQSA-N;InChIKey=GMISZFQPFDAPGI-WXXMRKNTSA-N 620.1798 23.8 4;4;4;4;4 620.2307_23.7 0 0 0 0 0 0 0 536946.5448 0 229105.8083 436269.7234 504119.4891 1511351.843 0 262209.834 287556.2121 0 0 114499.1533 0 0 0 0 325844.1647 0 0 125350.462 0 170099.9958 376133.2132 0 0 0 80929.74553 0 501176.0606 0 187332.9123 0 439232.2416 233803.9078 0 262988.1064 151744.4016 0 0 0 0 0 0 0 0 0 0 2091985.586 0 0 0 0 367599.0083 219418.5838 368327.3428 0 0 0 0 0 86169.72844 235140.8581 102539.6822 0 1425942.846 0 0 761531.0876 0 838243.7105 196777.436 0 0 0 225789.5302 0 0 398135.8307 347449.4351 826091.3928 0 0 0 613494.5015 0 0 0 0 0 0 0 0 0 0 0 163523.7265 109131.7182 0 0 207012.6078 511459.1492 439059.7446 0 185132.1783 0 0 0 0 2447050.809 472670.5371 0 0 452909.7675 0 0 202029.941 229222.2363 762784.2068 0 695348.3952 0 0 462771.9616 99101.39251 0 0 1009300.911 241669.2782 645392.9791 0 6819.534812 0 0 0 0 0 0 0 0 0 0 0 0 62604.36625 1235346.752 0 915019.2184 137489.652 290126.0173 2364722.889 579531.2923 0 157897.4821 1294246.738 524932.3428 0 0 0 1026499.689 0 0 0 0 0 531944.5687 120707.8644 191900.625 804831.6403 1091048.616 418267.8242 0 0 146978.6829 216051.2985 1152145.658 0 243581.8983 0 0 0 0 0 0 0 C10876;C11666;C11667 Podorhizol beta-D-glucoside;11-Hydroxyiridodial glucoside pentaacetate;8-epi-11-Hydroxyiridodial glucoside pentaacetate M+ACN+H;M+ACN+Na;M+ACN+Na Multiple NA;NA;NA 620.2307 23.7 4;4;4 620.2578_36.3 0 0 0 0 0 0 0 0 403173.845 0 0 0 327582.0482 0 513204.4658 0 0 0 2447742.275 0 0 0 0 0 0 0 0 0 0 0 679583.3818 0 0 926800.215 448680.1145 0 0 0 0 0 0 300076.9324 0 0 0 0 1152154.979 1219163.245 1473588.692 1145686.881 1866256.825 1897258.862 0 0 879622.1391 0 0 0 852640.9924 450692.5694 117411.6044 0 453658.8906 0 0 0 0 0 0 0 0 0 0 0 213535.0728 0 235798.3262 0 0 0 0 167727.2855 0 254226.7246 224109.7753 0 372328.7174 0 0 0 0 0 0 0 1939041.817 1577958.154 1276809.471 2072814.186 1398975.963 1865656.076 0 0 0 0 0 0 317971.4225 1102021.01 1608003.885 266482.8511 0 0 0 0 0 549933.5913 0 0 0 0 0 0 129939.2722 0 0 356892.4597 0 1227198.584 144308.7874 0 0 0 0 0 0 0 0 0 0 0 0 0 1891249.466 1820832.789 2456851.95 1089271.126 1799537.286 1236453.862 0 0 16440.38 0 0 0 371425.5362 0 0 0 286023.6057 0 0 0 0 129822.2139 520171.5229 0 0 0 0 292738.1234 2490027.44 0 553860.1695 0 0 267805.9611 0 257512.2985 351579.4604 0 0 1240753.435 206747.937 583443.5182 0 0 0 1793037.684 2071514.273 1653589.724 287071.7476 C09113 Ingenol 320-dibenzoate M+ACN+Na Unique NA 620.2578 36.3 4 620.4136_31.6 0 0 0 0 0 0 604842.025 632934.9926 429539.5578 277079.8192 0 1582261.487 1395517.738 727162.1727 779390.9039 836589.2863 0 0 1473025.211 519003.3552 140092.4143 1033262.891 0 232872.2516 0 0 0 725917.6342 743567.2804 0 316493.1425 1688629.216 0 877239.5901 786957.6473 0 2457732.246 936403.0332 972312.1557 990231.8403 368446.6393 934803.5871 426604.8782 1260427.057 0 0 0 0 0 0 0 0 0 0 2305718.082 1546643.546 0 1344110.93 3162512.245 1876204.406 205797.5325 0 3654346.778 1180867.167 463990.6754 588301.2262 399275.7285 451071.3714 481492.623 0 0 0 0 0 0 0 0 103039.9128 0 0 873899.5207 2157907.939 0 1448256.913 243104.0883 0 0 216376.0204 0 368328.936 1006680.637 0 0 0 0 0 0 0 0 0 0 0 0 0 1618568.552 0 847115.7478 1885303.386 1141876.755 226810.4966 0 0 0 464097.425 1982860.974 0 464290.2807 365880.6559 0 194276.5149 0 0 598616.1902 1645604.99 1277395.669 0 0 0 1034644.754 0 287259.1809 1532761.275 2063382.464 2106779.62 241055.9743 0 373999.1086 677678.1476 3991694.335 914761.8061 0 0 0 0 0 0 0 0 0 0 0 0 402158.9278 0 450199.9425 478555.4455 922709.3117 0 718313.7123 620820.2361 534015.2276 754335.5434 0 2242291.768 7560414.028 504429.1478 782333.2294 0 0 755323.7213 699497.4503 618190.188 367316.8812 652342.7193 348206.8087 0 569744.2805 1029181.559 462004.9108 422579.4819 524008.3261 651206.707 985645.5703 466283.2297 473901.9658 0 0 0 0 0 0 C08886;C17074;C20595 Asparagoside A;(25S)-5beta-Spirostan-3beta-ol 3-O-beta-D-glucoside;Timosaponin A-I;2021-Diprenylterpendole C M+ACN+H;M+ACN+H;M+H-2H2O Multiple NA;NA;NA 620.4136 31.6 4;4;4 620.4225_29.1 0 0 0 0 0 0 3021769.01 4006568.472 4128446.303 3767002.576 5183432.855 5500981.46 5239362.72 3963359.13 3946856.057 3680000.243 3656257.368 3577400.107 4731681.034 3995882.184 4445599.771 4580809.339 0 7184008.942 0 0 5311132.458 9798055.252 3475161.503 8548721.7 5411017.831 5433659.836 2000992.393 4019183.187 4209519.219 11979105.22 4968992.156 3634702.319 3360785.498 5324893.201 4631343.55 4345739.34 3544176.046 4249669.073 0 0 0 0 0 0 0 0 0 0 4869663.148 2793433.536 734174.2984 7064093.38 4380614.484 3492682.286 4541758.239 4077919.511 5336102.068 2651262.285 3925725.873 8659919.542 7120632.509 3681334.296 8056841.172 4222938.663 6354524.914 5860125.498 0 0 4414888.164 6545122.239 6737339.524 4350399.604 5758233.936 4344289.815 4511813.036 4388032.513 6997476.942 4707685.362 5253606.086 1139166.107 4261223.798 4421616.47 4309134.758 3451954.902 4002391.969 4991354.805 0 0 0 0 0 0 0 0 0 0 3476511.767 4379751.951 2367685.033 3115710.718 5512485.086 9558292.758 9474550.184 5624314.171 3912546.959 3407682.437 5174275.823 6726266.7 7900456.963 4029923.842 5946804.281 8549804.029 4425680.89 5137415.126 0 0 3474470.263 4984167.046 4341217.323 2067553.585 3766415.642 3273523.781 6724115.513 3492134.604 3487869.184 4642908.696 6764540.685 7729143.552 3807535.862 3136759.484 2221148.403 4381424.703 5291509.608 5389149.981 0 0 0 0 0 0 0 0 0 0 5430423.051 4060454.851 2190993.728 2376108.281 4875774.834 1758063.713 3752924.879 6872654.596 7250629.687 3585475.865 6731810.105 5549936.119 0 2665818.446 7096057.192 5738409.795 6887594.749 0 0 6171504.362 3948006.864 5972400.438 5083619.855 4779377.724 7223258.084 6135091.285 5520834.95 9592097.226 6569123.335 3849302.13 3659046.757 5282645.049 5540738.605 2666941.227 1716774.376 0 0 0 0 0 0 - - - - - 620.4225 29.1 4 620.435_24.8 0 6816045.685 0 811569.6237 0 12210.30466 0 0 0 0 86964.36152 0 0 0 0 0 0 0 0 0 0 0 0 0 25933.22647 3356.882095 0 0 0 0 0 0 0 0 0 0 0 23068.83233 0 0 0 0 0 0 332430.409 34769.7086 2763745.016 1496739.886 657798.751 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299556.7813 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3715353.177 3668612.278 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 950562.4147 0 0 0 0 0 0 0 0 0 0 1085536.558 242494.4996 0 0 0 0 328642.5568 0 0 0 0 0 0 1621567.345 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 859757.4253 895179.4905 0 0 0 0 - - - - - 620.435 24.8 4 620.5254_27.7 2103964.244 0 0 0 0 0 738884.5146 0 0 0 0 0 0 0 0 0 581301.0342 0 533334.2468 377882.8621 0 0 0 0 0 0 0 0 0 0 0 0 424165.5084 0 0 0 0 0 0 0 298891.8606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1798913.923 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 411662.6112 885135.0949 0 0 0 0 0 0 0 359267.3477 0 0 0 0 0 0 0 0 0 0 0 805852.4271 0 0 0 0 0 0 0 1825733.473 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1128402.171 894649.2105 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1058948.73 774111.8676 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 866388.8409 0 0 0 0 0 0 0 0 0 0 0 0 450485.9594 0 0 0 0 0 0 0 0 0 - - - - - 620.5254 27.7 4 620.5295_21.3 4629544.084 0 0 0 2390917.66 0 2991029.737 3756363.977 0 3555982.927 2931874.681 1601407.564 2900548.03 2828972.602 2485173.255 2559316.612 2750878.611 2550577.267 2743445.362 3566932.529 2726795.307 0 3376211.235 0 0 6236749.578 0 0 0 0 1453559.622 2077555.506 0 0 0 0 0 0 3583985.758 0 1539174.306 0 0 1229514.538 0 0 0 0 0 2603812.371 263946.9513 0 2088495.186 2702808.343 1978369.387 3624038.021 2035331.018 4850747.787 285413.6036 2923728.381 3275851.715 3242432.228 7473872.4 2375895.049 288830.0387 2402069.224 0 2112977.866 4380141.985 0 1020045.132 2541685.765 3640860.448 2164491.643 959875.2408 1865097.53 1233001.407 2854626.684 2799185.726 284652.1731 279235.5763 1181351.66 1086931.46 340218.4732 0 261853.0173 2195298.322 1524559.287 1927745.822 591684.9722 2761992.376 0 1865464.648 1724309.461 272844.9985 238847.4063 2915596.921 5036850.906 0 0 3803364.006 4260437.327 2174955.805 399020.9132 969447.768 2704576.707 0 0 0 376536.3881 0 5927278.076 382053.1686 1413333.183 406039.8463 0 3705733.488 413721.7138 410623.7998 0 4094349.624 3457283.475 0 0 4520684.349 418185.5872 0 466067.4438 0 418471.5927 404904.456 448161.3094 399265.6772 1252794.486 0 2288718.878 0 4573803.694 418766.8057 913300.9072 0 2222156.888 0 0 3580661.015 2234791.19 0 0 2468391.581 2150288.73 5349028.585 0 1378208.911 0 1480363.944 4785155.093 0 0 0 1859744.963 1719024.494 0 0 0 0 1642380.371 0 3938700.523 2611711.551 0 1799514.374 5595073.747 1866552.553 0 0 0 2556908.733 0 0 0 0 1682581.493 3728907.077 0 1152600.246 2731216.833 2185134.231 0 0 2631646.695 5108064.875 C18137;C18138 224455-Hexabromodiphenyl ether;BDE 153;224456-Hexabromodiphenyl ether;PBDE 154;BDE 154 M+H-H2O;M+H-H2O Multiple InChIKey=RZXIRSKYBISPGF-UHFFFAOYSA-N;InChIKey=VHNPZYZQKWIWOD-UHFFFAOYSA-N 620.5295 21.3 4;4 620.5401_46.9 9680864.062 25672616.85 13858689.08 13589358.93 7093080.185 6750558.278 7651445.334 11192259.11 8835158.102 8522051.606 8174964.617 8617868.846 8690444.65 8529949.611 8742364.191 9842387.103 9043991.587 8910173.855 8377562.206 7805888.99 8103393.936 7976339.28 6971422.91 5855130.024 8050174.846 7519661.474 7354774.178 7500693.928 7953699.377 6267123.838 7748882.16 8086267.542 6509735.896 6144499.982 7919999.632 4397220.637 4540501.004 6537503.622 9236219.89 6291638.96 7256338.444 7014524.865 9137431.045 7595335.456 6321630.541 7957109.388 15291909.77 15415116.01 24430294.33 21653926.43 12889779.31 13720395.12 6592700.306 6947761.879 8405605.947 10085721.95 8874587.578 8740383.795 5661785.971 0 15568386.49 11387009.67 14982448.92 8104818.654 5848103.671 7139620.496 4565483.782 8516179.333 11430024.91 6351592.286 8234102.715 10495256.04 6919463.355 6596724.258 7760125.417 10186860.94 8873032.055 7254703.887 6704566.327 5722405.413 7290928.412 7842301.745 7836701.628 5517990.444 6768501.673 6536229.055 9802315.311 7618323.562 8484092.094 4476969.302 8614638.412 8889722.576 6724088.647 6390888.911 12991917.27 11981774.47 20784698.67 23389553.29 15365748.5 15867329.55 7955632.303 7515486.624 7578817.05 6842434.373 6818875.439 9738145.253 6235359.672 9472653.749 5821832.122 1814161.875 7750076.342 8024972.225 7975998.472 6674591.9 6871135.966 6933408.796 8930833.516 5532862.376 7606458.306 7840220.357 7997420.67 7779886.453 5990223.37 6631883.033 12502928.08 7992765.288 8800373.935 7589270.409 10405330.59 7815270.879 7865312.414 7241843.797 6897233.131 6065101.179 7187924.41 7861317.442 8183025.666 9335722.463 8633119.016 4713807.405 7889354.317 7851495.899 13150789.95 16007314.15 24674618.82 21387381.19 13794567.93 14216749.61 6815002.772 6661333.064 10678276.94 4833985.996 8380498.727 5714162.332 8144754.312 9388512.802 5012320.575 5617957.961 8939078.331 8055468.489 7510012.403 9419363.612 5306816.752 5833674.582 6583720.606 8589673.808 11787407.19 6779805.074 7273726.857 7638060.252 9727082.811 6930002.03 4725952.859 5231002.911 10125699.73 10921613.44 5820337.784 5747223.256 18550069.6 7318612.98 4940438.952 5987790.674 8992244.749 7383406.777 9381259.664 7674111.47 7629778.371 15229551.01 16432389.3 21841335 10027079.1 - - - - - 620.5401 46.9 4 620.5917_55.6 3731376.873 4279035.541 3436807.508 3394243.285 3598985.708 3695043.697 3385932.198 3894467.555 3756414.815 3999387.609 3869193.728 3746463.704 3590610.067 3906751.688 3770700.128 4049723.106 3598136.384 3408147.204 3937447.018 3803505.157 6825005.284 4340583.573 2819540.261 3894741.823 3734431.157 3737053.801 5548337.161 3581682.052 3842759.671 4136734.44 3816700.377 3952536.64 3780075.486 4052807.399 3890769.125 3695086.616 5372182.113 3908721.463 3495535.046 3879338.502 4005778.82 3911447.044 4318417.767 4126162.213 3702822.648 3749003.648 2094345.085 2268243.879 3099274.382 3915941.718 2295527.248 3022831.323 4974191.239 4927973.748 5385655.04 3654190.608 3530722.824 3525160.647 3722594.991 3713744.147 3733508.651 3883950.061 4448599.503 4441919.725 3545110.595 3197737.777 4320678.437 3511758.14 6195236.146 4608472.757 3601196.408 3641120.683 5237402.979 3712041.192 3729335.422 3951530.826 3841166.341 4395718.776 3597337.768 3689642.156 3571185.148 3838899.796 3669288.235 3788638.22 3902421.676 3700915.097 3673453.918 4887635.053 4790530.291 3959424.845 3558821.015 3769807.614 3382838.75 3324440.539 2085312.609 1998390.757 3401279.023 1188002.822 4181369.634 1628604.479 3703237.162 4826753.471 4092382.779 3780608.777 3881988.749 3978756.77 4034398.752 4535279.189 4809653.824 3106199.864 4135612.408 3483493.792 4681530.706 4171063.277 3683256.448 3805417.853 3982473.021 3938913.966 3915942.377 4320976.142 4980156.558 2430372.259 4111476.61 3957088.854 3911830.976 4017739.14 4147667.283 4081433.602 4676055.918 4017658.988 4406527.679 3748540.727 4071938.785 3863316.919 4224257.816 3807282.191 3870882.475 3700895.919 4282814.128 4311133.465 3289671.608 3439356.84 1610030.033 2608394.061 3391765.735 2445490.852 2342672.193 2818958.703 4685672.841 2775369.584 4181116.748 3403977.506 3544414.646 3563335.331 3980685.645 3983366.091 4294868.233 4145925.4 3587473.44 4026509.11 4355015.274 4528331.595 4036550.696 4002888.516 4090106.785 3957324.129 4015325.211 2759048.964 2666465.639 4316922.831 4250478.503 3979492.734 3036672.44 4024761.215 4165190.028 4572573.693 4054359.172 3699141.735 4861365.857 3893297.006 4066509.569 3753197.405 4167519.166 3921658.5 4262050.858 3473851.333 3493100.269 2326469.423 2317817.697 3912249.396 7363622.011 - - - - - 620.5917 55.6 4 620.6843_24 0 0 0 0 0 0 0 0 0 0 0 167462.226 0 0 0 0 0 0 764026.5471 0 0 0 571571.8295 720589.1732 0 0 0 0 0 2155039.314 0 0 0 0 0 3172579.902 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261325.6732 0 1395499.168 0 1014097.231 0 0 0 0 142645.6913 367679.2922 0 851864.3374 0 0 631731.5881 550776.5886 0 1512105.939 118682.6729 0 1594439.819 0 1100901.141 692762.9533 0 0 536117.7738 0 0 0 493258.8368 963473.3521 295822.2421 0 85958.64655 0 0 0 0 0 2043045.105 0 0 2271238.8 0 0 557078.517 0 0 209643.1511 360612.584 748473.7942 2055190.406 0 2042360.529 158921.1821 307799.0613 132756.36 0 0 572409.9216 0 0 0 0 1247740.398 916838.3399 0 282178.1869 253895.8923 1037123.423 0 639341.0369 0 0 174026.3213 586540.9991 0 0 319583.9491 157570.2448 234439.1728 0 214917.4808 0 1857074.417 0 2846059.296 0 1968918.144 0 0 804217.968 193199.9002 170851.601 559329.7368 214443.0604 196931.4281 205279.6478 0 3120573.376 4443058.744 1117215.213 0 261822.8603 0 0 0 562315.1139 254982.1129 0 456992.5269 1015782.363 118265.6192 0 272352.7196 333714.1775 542010.6795 0 694281.166 501513.269 635747.4956 260031.1697 665214.259 0 390634.3356 168368.405 235693.3414 0 0 0 0 0 0 0 - - - - - 620.6843 24 4 620.7158_25 0 0 0 0 0 0 0 0 0 947346.9766 0 0 0 0 0 0 0 0 80137.66159 0 0 0 0 0 0 0 0 0 0 0 1194268.706 0 0 0 0 0 0 0 0 0 716326.1803 0 0 0 0 0 0 0 0 0 0 0 0 0 0 107545.2094 0 123862.5955 0 0 0 0 847527.366 0 0 819369.7729 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2546182.319 268524.3633 0 18163.74482 0 0 0 0 0 0 0 0 0 0 0 0 0 0 663726.8962 0 0 0 0 0 0 289302.6062 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1101059.656 1438688.681 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231625.912 222634.6733 156935.73 127547.1009 0 130953.4815 0 0 0 1011543.563 0 0 0 0 593280.3284 1279306.215 340241.6071 0 0 0 940908.8437 0 1014534.199 0 0 0 0 0 605249.3155 0 0 0 0 233298.0608 0 0 0 0 0 0 0 0 - - - - - 620.7158 25 4 620.7702_52.7 4891240.754 4144494.417 6649213.596 6527454.916 8938585.764 9262317.339 3577081.179 2424696.966 4723552.82 4385161.156 1750030.123 6860732.588 3323713.79 5186318.943 5748050.968 4732121.81 5338549.079 4455584.271 4956895.901 4099915.289 1401593.648 5757454.535 4039061.204 6808747.941 9354259.16 8079858.202 3385107.229 4269514.184 7627438.499 15839607.2 6782411.917 4846595.15 4273623.782 6248839.5 4821179.627 4808756.783 2243651.172 6491191.647 4525434.94 5243831.531 5673078.18 7657051.866 3392988.239 4913925.254 9004391.569 7647117.655 4742799.738 5318285.865 3957744.477 3138659.882 3125619.254 3252283.498 6025005.513 6875623.935 6198189.483 2874558.264 3982404.216 4132871.334 7277013.464 2991030.069 7528473.443 5671408.456 5428406.799 6818760.631 3565080.653 5663326.516 4136238.251 3082301.909 5425113.568 3468447.367 9139367.466 11955853.96 3436941.446 3816670.838 6289226.033 3082280.139 7338387.063 4233182.187 4336686.63 3890745.109 3990582.869 6413776.43 6219743.28 5026134.302 12821920.76 9982544.925 2823069.384 5573484.84 6295259.438 9810953.982 5626695.277 4403879.696 6312421.003 9283324.318 1614629.978 2236960.362 1907421.566 2877940.403 1933966.681 2145777.748 2939891.26 3994335.56 3990165.39 6542263.367 6163108.935 6946934.357 6940812.85 12357797.3 9770437.554 0 7908425.837 1733427.622 5532369.956 3979951.882 2379817.106 6256257.892 4994985.394 6172939.849 8145324.791 3835568.292 3760414.529 2999500.296 9183915.635 7356614.57 5427231.852 3717698.085 4559277.302 6931537.361 5619160.032 2761405.511 5097619.604 4288802.211 5559863.311 9070713.651 4870639.054 4981199.453 3267898.191 5870662.826 6569457.316 13281313.35 5212956.514 5489244.024 911964.1823 4913202.031 2505432.425 1847102.173 3130010.775 2177061.681 2819456.301 3018347.378 6028890.586 4030981.961 3302178.93 5729700.334 4750302.328 4774904.354 14096827.33 12669196.41 2928706.074 3304333.272 8536117.116 6190101.392 0 6772971.309 4651367.375 4988611.939 9315962.799 3489681.545 3730424.418 5627036.323 9792672.235 5317803.113 4370541.039 7786956.92 6607197.754 7851298.131 5743704.323 5271576.662 8687108.683 8436650.405 3845111.442 9473375.201 6840269.562 4443543.803 5425848.529 3822487.631 4680567.131 2382513.053 1068304.357 1601316.035 3468746.288 - - - - - 620.7702 52.7 4 620.7868_58.8 0 0 0 0 0 0 1201578.268 2522662.588 0 4521476.549 1681840.427 0 2267869.083 1055173.243 0 4733529.564 0 0 1465742.616 4083545.398 1289428.72 1646809.222 0 0 0 0 0 902422.5742 0 0 0 0 0 0 0 1439059.37 0 0 0 1285308.109 920714.6114 0 3400214.392 1849876.939 0 0 0 0 0 0 0 0 0 0 1824934.178 2385462.873 0 0 0 811769.5564 0 0 0 0 3731400.535 0 0 0 3077686.233 1400307.332 1064454.924 0 0 0 0 3783574.705 0 0 0 0 0 0 2512264.959 1971171.007 0 1519413.643 0 0 0 3119152.166 1753724.427 0 0 0 0 0 0 0 0 0 393210.9207 0 1271491.03 1476447.998 1825833.245 0 0 0 0 0 0 2112643.258 1886468.148 0 0 0 1126647.742 2151783.95 0 0 0 0 0 0 688263.7211 1330251.057 1310581.125 0 0 0 0 3494728.464 0 0 3143196.487 1406224.685 2330174.021 0 860315.3956 0 0 0 0 5456278.378 0 0 0 0 0 0 1549608.647 0 0 0 0 0 0 0 0 0 0 3451714.613 0 0 0 1690777.32 0 0 0 1748122.849 0 3150996.872 0 688165.6502 0 0 4926631.514 991739.0219 0 1692119.952 390987.7499 0 2485291.183 607317.2024 1237754.523 0 0 0 0 0 0 - - - - - 620.7868 58.8 4 620.8304_65.6 0 1043078.295 0 534405.1 0 0 3593377.97 8522941.982 4467234.118 0 7475045.565 3254971.11 6446958.172 5884695.917 6017817.058 6658245.411 6599611.703 6839240.403 7166567.724 5005821.983 3040397.8 7165345.73 0 3495433.215 0 3570762.731 6969168.241 4485548.684 2887730.587 0 4810682.622 6079569.655 5301741.512 3728808.788 7440226.066 2247228.989 4754746.179 6310016.712 7415210.218 4537365.986 5475213.663 4533285.552 7315605.66 7006923.931 0 0 0 0 529685.4719 0 0 0 2607836.751 1410613.3 9928092.756 3977828.479 4034292.757 6026989.43 6096798.283 6937543.795 5733456.533 5099713.829 4615426.391 6572587.604 5914624.115 11062257.89 3584140.691 6616265.321 4895787.589 4736762.793 6842917.455 4119081.538 2424749.233 1896124.987 5562439.15 5504704.441 5090876.233 4984297.041 6856538.771 5564035.815 5262919.37 5854367.018 6471883.064 6234105.862 6391530.16 4896025.991 6416532.722 6744248.392 6520546.306 4949858.439 5534984.257 3528581.224 2645393.398 0 0 0 1403458.632 1300757.417 2324729.084 0 3123805.553 1814085.549 7228234.955 5522656.97 7887358.476 7086395.238 6536073.565 8384258.887 4906543.271 7475098.835 7152092.2 4774537.501 7479794.288 2505811.599 5593129.642 6783756.299 5756871.111 3732630.415 5475739.156 7906769.312 2861247.515 2683032.322 5946946.804 8386657.7 10306897.73 6375347.492 6909044.505 3456167.853 3892580.575 4360657.328 4439559.014 7881153.251 4662651.253 6084366.783 5816593.253 3802457.185 4840111.561 6742230.187 4358760.49 6247812.991 3451026.102 2727187.651 754236.6782 0 2427854.039 2498890.836 2960083.867 5238124.34 3106971.945 3491484.262 4673050.711 8075850.056 6607634.231 6875793.9 3309122.113 7257120.465 6164246.999 3527489.106 3974264.291 5741192.311 7072624.816 7700007.774 0 6898268.122 5246482.528 5837594.14 7784724.792 3397384.308 3789261.658 6939683.282 5758888.833 5019656.991 4558271.053 2457099.897 5728457.477 6201129.031 7262548.25 6409371.938 3481649.722 3617395.656 6018289.26 4989713.664 8369595.362 5769626.207 5386008.175 3849550.853 4330174.523 2022210.236 1757026.687 0 2205805.28 - - - - - 620.8304 65.6 4 620.8605_23.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1951834.804 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195825.1147 0 0 262150.5771 0 0 227993.1572 0 262261.109 0 0 0 0 243141.8477 0 0 0 0 217283.2945 0 219071.4269 0 211720.1175 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88618.37806 0 0 0 211504.3216 0 308706.4623 164171.9985 0 0 142557.4873 0 0 0 0 0 341977.7622 144614.6901 0 0 183448.2113 0 0 466086.6448 0 207655.0479 582190.8984 176329.2067 0 205079.38 0 253972.6509 0 0 0 142139.6613 218338.0663 197845.1609 0 0 0 0 0 0 0 0 0 0 25835.62805 0 0 0 245550.1318 0 0 0 0 0 0 0 0 1443240.495 102955.7947 0 109214.3343 0 0 0 0 0 0 278525.3444 0 0 0 269665.2345 0 267579.0547 80679.74949 58815.57484 0 0 0 0 0 0 0 0 0 C14438 Captan 2M+Na Unique NA 620.8605 23.2 4 620.8967_65.9 0 0 330529.7816 1949581.591 0 764918.1162 0 0 0 0 0 0 0 1882978.242 0 0 0 0 0 0 331348.7976 710173.1501 0 0 1219135.783 1547809.19 0 0 0 0 2583375.308 0 0 2182543.632 1489074.715 0 0 0 0 0 0 2286011.577 784869.8301 0 1904990.81 2209152.372 791475.7522 528683.2389 0 0 0 2513551.555 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2548802.125 3974817.861 0 0 0 0 0 0 479979.3034 390293.9888 230015.0392 217232.0452 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4876032.605 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 508562.5558 625786.6462 0 194129.0947 0 0 564744.1613 1229811.202 0 0 726787.5976 0 0 0 0 0 0 2380782.559 0 0 0 0 1215216.389 919254.1751 0 0 0 0 0 0 0 0 0 0 0 1816861.433 0 0 0 0 0 0 0 3859103.378 0 0 0 667964.1849 628295.3342 0 0 C06911 Cisplatin;cis-Diamminedichloroplatinum(II);PtCl2(NH3)2;CDDP 2M+Na Unique InChIKey=DQLATGHUWYMOKM-UHFFFAOYSA-L 620.8967 65.9 4 620.9184_66.6 0 0 0 0 0 0 0 743342.3518 0 0 0 0 0 0 0 0 0 0 0 0 786384.4749 0 0 0 2327546.126 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1658911.257 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 840080.0125 1052280.756 0 0 637500.5864 0 0 0 292024.5279 0 0 0 0 0 257867.7693 0 0 0 0 0 1343392.607 1100163.133 0 0 0 0 0 0 827144.0951 653928.7433 0 0 0 183990.8714 0 1334874.145 0 0 1243011.129 0 0 0 0 0 0 0 0 0 916748.9701 555231.6819 0 0 0 0 91640.45385 692631.5296 0 0 0 0 0 1554476.949 0 0 0 0 0 1286406.503 1478052.763 178469.6094 0 0 0 0 0 0 1586498.344 0 0 0 0 0 0 0 0 433110.7807 0 0 0 0 2064263.783 0 0 0 812580.4397 560087.771 677406.5758 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1532219.046 0 0 0 0 0 0 - - - - - 620.9184 66.6 4 620.9317_36.1 0 0 0 0 2530039.133 2348524.5 0 588806.5653 430811.2028 0 683450.5194 0 0 496126.2205 0 3517539.562 0 0 0 0 1125278.966 0 0 0 1516589.616 3159133.366 0 3983493.16 0 0 0 0 0 222943.2473 1103749.73 663674.1239 0 0 0 0 584179.4059 0 0 0 941157.5126 2019228.503 0 0 0 0 0 0 0 0 0 0 0 577750.8692 878445.5825 529058.4576 0 0 0 0 903498.1849 0 1813610.391 862418.5021 1924844.462 0 3014826.887 0 0 0 0 1328746.824 934657.469 1382420.058 594488.1123 0 662108.5111 0 0 0 0 965479.2465 1545680.001 0 2678540.111 3683078.129 0 0 1995547.254 1634954.623 0 0 0 0 0 0 0 0 0 0 0 0 315964.5119 1917381.176 0 0 664544.5447 0 0 2785408.425 0 0 1070489.137 0 1210658.827 0 0 0 653625.6362 0 724668.7782 415086.1874 210218.4645 609162.9671 0 0 912497.1443 837293.9256 0 1549320.102 726378.2703 0 0 1477205.37 0 420138.8946 1561953.072 2920466.958 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4373369.908 4108216.602 0 0 409299.2686 749457.1407 0 0 956666.2939 790220.0113 492407.636 0 0 623262.6798 0 0 0 0 598160.4914 357265.5769 0 0 0 1422424.7 0 995699.8682 1095903.637 0 0 2710528.408 3123845.45 0 0 0 0 - - - - - 620.9317 36.1 4 620.9695_59.8 4286354.142 0 374494.8738 1279751.961 7339104.279 7589496.417 7250633.634 7928068.626 8166701.362 10161816.33 9678917.394 8633616.793 8060786.049 9924763.644 7552159.295 9402625.748 7208142.248 6809489.527 9673664.169 8949572.802 8793235.621 10649517.18 5111787.37 8416946.055 7429520.599 7793853.507 6616319.659 8513872.868 9933307.483 9723437.478 9307584.835 9408874.559 7697344.786 8754468.881 10005743.82 9119042.548 10435555.58 9389148.147 8105339.673 8606972.754 9040861.505 9461471.241 11334158.38 11100401.63 8013470.488 7862837.171 210669.547 307099.2319 0 0 0 0 4197001.027 4353772.621 8826068.972 7817110.662 7647884.662 8060020.765 8445992.086 9191859.72 8042853.229 9033193.809 10470675.42 8943501.462 8770367.707 7122098.659 8176817.931 8274077.185 9296435.548 8860008.694 7990038.972 8756742.788 4042266.178 4016457.902 9069878.11 11869281.46 7878703.772 8834999.319 9555319.367 8380170.106 9041116.358 9413148.12 10367003.8 9887766.44 9719215.04 10658489.37 9546352.765 8350088.073 8758069.974 10891804.02 8262395.353 8992603.912 6773775.413 6862726.695 1039243.055 1833696.94 0 0 956390.4995 849082.5043 4175430.135 3977172.064 9524863.713 7843801.121 7751045.066 8289811.776 9514115.975 9380469.473 10969243.19 4130072.437 2864017.422 7747426.94 9909921.912 9733286.27 7745948.133 8698567.159 8406361.862 9624392.466 9634469.536 9781177.926 4042182.987 4027527.31 9719655.275 7971387.67 8125832.502 9785871.878 8970216.422 8123197.708 10930294.75 9277718.322 10008476.04 8375444.748 9978450.488 8961899.992 11728155.55 8945470.617 9771792.199 9150434.644 11340386.75 7872251.38 6598796.889 6336211.258 268805.823 283614.9307 0 0 2110612.957 2146670.493 5242839.349 5138649.039 9130628.451 7394526.148 6526160.57 7115721.911 8353913.81 8087358.543 8108568.077 7382155.601 7280663.07 8220974.626 9458342.299 10495590.19 16280804.92 7772993.429 8003020.781 7888687.589 8416067.566 4997245.154 5061127.528 8832762.975 8515490.377 8710259.997 5867360.055 8780236.329 9806400.842 10973017.07 9042465.807 7703057.977 11026953.65 9179699.722 9344763.784 8957138.975 8476193.012 8883513.488 8938454.145 6864882.14 6893940.794 2362389.771 2336894.531 0 6047954.327 - - - - - 620.9695 59.8 4 621.0113_76.4 0 0 0 0 0 602210.6339 0 0 0 285035.738 0 0 0 0 0 168514.5435 0 0 0 0 0 0 0 0 0 861504.4392 0 0 0 0 0 0 0 0 0 0 0 460991.4312 0 0 0 0 0 0 597988.7863 636998.6981 0 0 0 0 0 0 0 0 0 0 0 421613.6999 0 0 0 524779.9625 945446.1376 0 0 0 0 0 0 532121.5252 523903.2198 0 0 0 0 0 0 0 265071.0249 693006.575 148051.4884 0 0 0 0 0 359129.6941 637845.8278 0 0 280122.4933 0 0 0 0 0 0 0 0 0 0 0 0 757385.7185 369529.1058 0 0 525608.0522 0 0 0 0 920821.9959 0 290037.2604 426080.0121 437050.5078 0 0 679302.7016 0 0 0 624921.7118 598973.5111 0 416133.4985 0 967310.6677 0 0 0 0 198719.1776 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338153.632 0 0 0 0 0 0 0 0 0 720607.5772 0 413206.7245 0 476368.4309 0 0 0 0 706191.795 541317.1569 0 0 0 658839.6712 0 0 1289014.738 0 0 0 574950.6151 0 0 0 0 0 0 0 0 - - - - - 621.0113 76.4 4 621.1026_24.6 0 0 0 0 1276614.297 1543860.716 215504.4857 405463.7608 395492.9495 292715.8427 846080.0942 555824.5502 915062.7427 618240.0849 339603.5291 779051.5031 438701.8694 525891.4922 665393.8948 838080.9824 397525.7755 352719.1205 85955.25228 1115781.261 72520.11387 0 457009.2302 1411353.56 323449.2592 5007846.858 399729.3081 518642.2971 1878017.697 466927.3635 811374.2063 3800991.053 454827.5639 440582.1278 407190.4578 488479.6423 371138.7949 479433.1816 391231.2458 433077.4939 0 320333.8 0 3989072.803 0 0 0 1171053.841 0 1594027.475 1870884.061 0 0 1017061.909 643438.5472 1031803.528 366616.492 1229284.206 1574922.242 0 441861.6648 3809407.408 1587757.043 1162765.839 1009124.697 647076.5763 1123732.511 445425.9984 0 1254407.2 575087.0585 1571465.293 1060714.889 144670.1837 1544212.29 133804.9458 1064443.459 139051.6416 787671.9375 1642458.448 445416.7339 534996.7269 1064785.827 0 895530.9319 0 872078.9302 625172.1793 1967962.884 1785358.161 0 2394042.675 0 0 1648968.217 0 3210226.356 1306124.092 0 803243.0141 0 184434.2547 1044094.953 1093312.933 1433140.814 1447315.261 818913.5366 715873.9842 2910598.337 814484.8367 2445236.487 1125826.347 711376.4048 1164650.036 1718262.744 1564442.807 1004779.47 1189457.444 1947192.568 333035.5023 670929.6537 0 2490171.18 777264.3697 272031.1824 1101850.596 800461.4709 355158.8762 452997.3141 793118.8544 183958.9008 1188376.631 518875.0747 704428.074 1992884.652 675868.5725 175968.0228 0 2778896.389 0 0 0 0 0 550866.7644 293437.8865 725545.4197 370751.6076 464802.3241 342145.9248 728274.3149 296983.8352 5076118.856 5698991.627 967714.3118 515549.9374 748541.8428 326302.0846 0 231535.2534 893154.69 520612.7819 702387.9839 664251.478 721938.0513 631641.768 860698.6516 1499992.755 767664.6639 1098466.858 699968.879 441958.3491 531610.3371 1160998.003 808277.045 714244.6811 777808.4606 687385.6673 420299.4565 490979.6034 325778.9159 493893.2471 0 0 0 0 0 C03683;C10237 6-Demethylsterigmatocystin;Proanthocyanidin A2;Epicatechin-(2beta-74beta-8)-epicatechin 2M+H;M+2Na-H Multiple InChIKey=RQQOEIJLJPCYJR-UHFFFAOYNA-N;InChIKey=DWMJRBXZWVVPDB-MAMLVCIKNA-N 621.1026 24.6 4;4 621.1464_23.4 0 0 0 0 0 0 0 0 0 317778.2308 0 0 85507.441 63143.24545 0 0 0 0 0 0 0 14288.07532 0 0 0 0 0 0 0 0 363277.1135 0 0 0 414940.1389 0 0 160203.7786 0 0 1239204.748 0 0 0 0 0 0 0 0 0 0 0 0 0 256169.0729 90659.45471 0 125066.0047 791061.825 0 402538.7618 0 0 0 306391.682 3367049.188 192063.8716 194358.994 292206.744 404696.5245 164937.1869 339205.363 0 0 67324.16533 112444.5705 0 0 296143.9993 154219.2747 165184.0865 151156.2137 407773.4954 167603.6245 466479.943 0 158971.8008 473509.4314 127139.1493 56608.185 113850.0432 501592.417 0 0 0 0 0 0 0 0 0 0 0 167085.77 1626356.508 0 0 0 1601743.974 0 0 0 0 271652.1549 0 0 0 751205.0991 172849.5008 0 0 0 326409.587 1103324.315 284813.1046 44839.59894 104559.9395 0 0 0 159397.4787 0 866183.1679 191618.9426 0 0 0 0 0 161295.4199 0 0 0 0 0 0 0 0 0 0 105195.0658 189699.0083 212440.6891 0 339278.7248 862456.8629 0 0 0 621460.0419 133633.2754 342963.5136 0 199031.9416 216670.5436 0 218642.7861 0 0 0 151776.1291 742085.2285 197372.0586 267948.1904 0 0 2167290.682 250384.9628 146733.6132 145035.8784 0 189264.2065 183468.3853 0 175355.4863 0 0 0 0 0 0 C03492;C08472;C10017;C10018;C10034;C10057;C10179 D-4-Phosphopantothenate;(R)-4-Phosphopantothenate;Avenanthramide A;Agathisflavone;68-Biapigenin;Amentoflavone;38-Biapigenin;Cupressuflavone;88-Biapigenin;Hinokiflavone;Robustaflavone;36-Biapigenin 2M+Na;2M+Na;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple InChIKey=XHFVGHPGDLDEQO-UHFFFAOYSA-N;InChIKey=QGUMNWHANDITDB-FPYGCLRLSA-N;NA;InChIKey=YUSWMAULDXZHPY-UHFFFAOYSA-N;NA;NA;NA 621.1464 23.4 4;4;4;4;4;4;4 621.2713_24.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 582001.8598 0 0 0 0 0 0 0 0 0 0 228024.8478 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365802.8235 0 0 65636.57907 311392.3403 496024.5061 0 0 0 0 0 0 0 348705.0154 0 0 264762.9741 662568.5053 0 0 346962.7375 289865.3169 0 255024.4126 310581.393 0 0 100386.2967 0 284130.9269 622002.097 0 283925.281 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 456671.568 547410.2202 364817.73 0 479062.5252 427753.0967 0 254057.7143 0 82380.14325 0 0 0 0 437166.3935 572390.383 476796.8947 0 0 0 0 0 0 146468.5739 503434.4231 0 0 0 0 0 258257.7439 0 482923.6672 0 475501.5867 0 548701.2971 0 0 0 0 0 0 0 0 0 0 267249.4375 199716.1842 133488.2957 693590.0398 170750.4018 0 0 0 0 0 487366.2678 0 0 380133.0396 232656.7612 426842.5953 438820.0117 0 0 0 339607.42 794846.1986 434708.7902 675749.5129 0 0 111734.3054 495848.812 0 419525.3458 416690.1394 0 285774.5271 0 0 0 0 0 0 0 0 C07868;C11194 Metoclopramide;Morfamquat;Morfamquat dichloride 2M+Na;M+2ACN+H Multiple InChIKey=TTWJBBZEZQICBI-UHFFFAOYSA-N;NA 621.2713 24.4 4;4 621.2886_24.9 0 0 0 0 0 0 0 0 0 551077.5782 0 0 0 512530.3856 0 395177.7666 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333912.6695 0 0 0 0 0 260090.4269 0 0 414346.8693 0 0 0 0 0 0 0 0 0 0 0 0 0 134026.2325 0 0 0 0 0 0 0 0 0 0 0 197512.7729 0 0 0 0 0 0 554981.7881 0 0 0 0 330786.3375 423692.8228 0 0 305745.3644 318257.8913 0 0 201678.3088 250221.3946 0 0 0 0 0 0 0 0 0 0 0 0 0 187904.6852 0 0 355536.9481 180182.3142 820015.7839 0 0 0 0 0 192765.8066 543206.9022 0 0 0 0 0 0 0 0 0 0 292767.3881 471218.7009 0 256841.0892 0 347216.2607 0 0 157347.4219 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401337.5663 0 0 0 0 0 270324.4571 0 0 0 0 183008.213 0 0 0 0 397490.4304 461343.7523 190043.0556 134833.9401 0 0 0 0 0 0 0 0 0 0 0 0 0 C08872;C08880 Lanceotoxin A;Scilliroside;Scillirosidin 3-O-beta-D-glucoside M+H;M+H Multiple NA;NA 621.2886 24.9 3;3 621.3005_31.4 0 0 707096.9756 1053142.878 0 0 0 0 1243231.752 0 0 528203.2679 917837.0728 0 851670.7339 0 555725.2705 0 0 670347.877 561926.1443 296967.2855 930023.6766 0 0 0 0 1508217.257 0 0 0 737760.6673 499911.4854 744584.8655 0 0 1111548.058 0 0 0 0 0 0 0 0 0 848783.0721 0 0 177326.8023 975713.6204 1678346.962 98170.70542 166059.8548 0 587814.927 119524.943 0 0 0 727223.4041 0 0 0 0 0 596754.1657 0 0 0 0 0 0 147289.1844 0 0 0 0 0 416013.2798 0 0 0 0 0 0 0 284183.6276 705561.083 0 0 0 143364.6186 0 811172.0287 558596.8083 0 0 598716.9365 721337.753 0 0 695236.5168 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1257764.477 665856.3687 974816.2322 0 0 0 0 0 0 634370.0784 0 0 650241.4094 0 0 0 0 0 0 0 307597.9978 803598.6228 0 0 417114.7803 537852.2137 193679.8023 201035.28 0 0 0 0 0 0 0 0 0 438987.8176 0 0 0 0 0 0 0 198165.3989 292329.5203 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145115.906 159396.7628 543292.7876 617133.8847 240652.7298 1921668.182 C16954;C19984;C19987 Disinomenine;Bisinomenine;Cerberin;2-Acetylneriifolin;Oleandrin M+H-2H2O;M+2Na-H;M+2Na-H Multiple NA;NA;NA 621.3005 31.4 4;4;4 621.309_25.7 12840994.19 4369161.69 1321873.296 291446.9672 3152778.608 4068719.733 10880377.92 11101585.8 8491017.442 15056363.92 15030720.31 8857342.115 16578416.29 12024669.52 9715555.088 7770611.617 15928783.72 9091758.103 15566777.48 10804750.28 10542272.92 5172909.414 16322745.4 8468052.503 3297953.11 2832795.83 13785930.75 13046150.48 10385237.05 19545883.9 13910968.97 10602305.89 13902332.33 10040959.42 9997868.531 8001219.762 7221573.111 1088341.067 5142477.204 6137337.616 1478187.071 2422595.524 4921087.906 10469131.52 4211750.177 3079526.516 839367.8641 267846.3771 2750029.631 9085417.788 1544748.111 1471291.758 4268733.757 5128106.016 14783170.56 16801537.92 14584601.14 10830214.76 7700897.285 10289779.7 14584723.67 9744137.697 10729180.31 13354563.05 8184871.063 6450012.873 7742098.232 28632988.07 3652720.276 8242790.404 14000654.93 2098651.882 5636449.307 3276358.192 13275159.07 9821784.814 8132547.972 3832752.786 6823803.505 15814751.09 9224683.723 1551833.637 6574736.228 3413668.068 7030675.798 3302250.182 2941496.649 11671457.61 8770425.123 6597548.483 5197588.198 6404921.152 5371730.793 4623788.277 1833692.269 1323624.137 10957432.1 11149224.19 2502342.09 2377382.594 4282524.726 4323876.367 11676605.8 9184770.246 10824452.97 3263931.403 7042784.404 594496.8574 0 11860580.73 0 12937680.73 1187965.405 7011888.451 13680955.57 17159727.28 3545409.089 6774461.644 17911952.28 4595359.34 5710282.949 3528204.339 18417315.69 12254080.68 16349738.47 13601053.38 14137101.32 12968732.11 12727806.72 6457922.817 7495415.638 15771507.69 10793670.94 4128496.284 9648712.506 0 7583080.074 10456384.37 13650728.15 7291849.023 5531205.457 3402668.504 3300044.822 1200817.681 8499777.622 4835026.93 2237853.71 2052964.625 4740335.132 4094389.682 10885801.7 8033543.578 10060955.55 11090440.83 7915176.382 10693654.65 16363503.08 15619769.07 9432555.159 12666586.46 11494290.96 4544899.964 4491125.133 10739423.02 6460424.4 15995143.13 5084256.509 5420886.097 3770288.656 2892556.783 4954254.758 14085609.74 8754491.749 4006886.877 9649774.914 8503615.666 3658982.294 5519605.156 13440539.61 14324181.54 9438023.333 5603300.976 5670592.718 10012000.08 9488318.7 4630228.493 6891012.87 1463597.959 1059463.473 8623319.2 25987894.88 C02725 N3-Acetylneomycin M+H-2H2O Unique NA 621.309 25.7 4 621.4183_27 0 0 0 0 0 0 464139.5726 544444.1784 656099.1985 542319.9446 589141.4954 778231.9277 1066603.779 538197.3094 775812.0965 663320.1831 674990.8584 704756.9789 889760.8443 660197.4266 606935.6481 873676.0042 267920.2248 1027691.766 0 0 647647.2811 1141217.999 487317.9379 0 2810607.019 639832.1185 321940.1158 647918.4714 937560.0362 0 982869.1586 703020.0049 624437.1865 746341.8447 943514.0196 507232.5277 539641.5335 593269.8256 0 0 0 0 0 0 0 0 0 0 1811199.316 0 0 622842.8631 1568248.779 0 0 0 684541.1156 511546.2236 598648.7393 1440406.261 553632.9782 803056.2829 1481724.317 0 2659765.019 1695784.43 0 0 491714.0052 1600291.478 960394.8043 667166.8974 949391.4047 8614040.674 2619778.422 781462.3788 1442148.576 1446611.921 821843.5198 398866.6403 434232.89 747241.021 1588009.633 294484.2097 809985.7842 1101848.588 0 0 0 0 0 0 0 0 0 0 1342408.456 1571042.246 0 0 1687242.433 2985196.987 3813899.003 1833265.077 1832090.433 0 676773.8377 570028.0224 3278935.309 1614667.466 0 1182873.264 1488367.681 512458.725 0 0 1092509.74 1789094.585 546948.051 1165563.802 573601.5886 0 2609327.304 941782.3136 765906.1902 2155771.159 3287906.449 1644118.367 730255.3172 432325.7759 0 1125425.98 0 2296356.248 0 0 0 0 0 0 0 0 0 0 806059.0579 895750.2228 612959.6189 773095.2867 904372.6879 669722.192 0 0 1065532.469 766710.9347 733623.5211 758701.9501 0 1171990.555 11801732.58 964710.1937 911886.8972 0 0 837974.6459 694052.8003 1011298.908 668624.634 875442.2109 0 906034.7631 700741.218 1264666.317 875938.1179 892071.8091 1000708.862 904495.7132 866054.8497 751730.4509 644405.9416 0 0 0 0 0 0 C07466;C09214;C09274;C10130 Enalkiren;A 64662;Ibogaine;Tabernanthine;Astrocasine M+H-2H2O;2M+H;2M+H;2M+H Multiple NA;NA;NA;NA 621.4183 27 4;4;4;4 621.4422_26.3 0 0 147484.4933 196508.9686 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 584404.7011 1302646.22 410266.9691 0 1539601.651 636945.2332 0 0 185824.7796 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 669679.0822 268648.4405 0 336523.9137 1185430.084 677412.7979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108338.0801 0 0 0 0 0 0 0 0 0 0 773755.7119 0 0 0 0 59487.30077 0 0 0 0 0 0 0 240052.0846 0 0 392646.9839 137397.3646 0 75785.06694 0 345399.881 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 754034.813 415349.8398 2250218.957 0 C07553 Vecuronium M+ACN+Na Unique InChIKey=BGSZAXLLHYERSY-XQIGCQGXSA-N 621.4422 26.3 4 621.5735_23.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207194.1798 0 0 0 0 0 0 1745061.483 0 0 0 0 230772.9813 722463.0118 0 0 0 0 0 89275.80215 167906.598 0 0 0 0 0 0 83793.05262 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106169.5516 442351.7236 0 0 0 0 241415.1303 0 0 0 346741.3872 0 0 371276.1997 0 0 0 1095718.982 0 735185.3119 1587587.349 0 0 6208.104693 0 0 0 0 0 0 0 0 0 0 0 0 0 211834.1564 395847.3734 0 0 550654.627 0 0 0 0 0 0 0 1349405.968 0 734450.6559 0 0 0 0 0 1361482.095 0 4920001.987 0 0 0 0 0 0 0 0 1841599.784 0 0 0 0 0 368351.2798 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 437925.1763 0 0 0 0 160593.4234 0 0 957968.5044 0 67540.87999 0 1182658.478 0 97042.404 0 0 0 0 0 0 0 0 0 0 0 - - - - - 621.5735 23.7 4 621.6007_23.6 0 0 0 0 0 0 180278.0038 306974.4763 206276.649 458420.215 323197.4029 307916.5997 609710.6974 457966.3889 408429.3137 563396.2762 194414.1988 352231.4174 503587.5852 430570.9798 388570.3496 455055.0617 0 462509.8072 0 0 192101.9113 535022.6439 176937.5504 0 675016.0588 275569.6817 0 413876.0414 234128.0556 0 366160.2421 325202.9777 287843.4796 631953.8772 264561.2769 174047.9375 312261.3334 151920.9285 0 0 0 0 0 0 0 0 0 0 565314.909 482288.8734 0 494556.1424 297071.3591 582724.0231 310801.8131 289430.6102 403360.9386 83381.08351 148136.5253 634953.4774 320757.7229 158260.1268 441483.1602 237710.145 895018.9887 710510.6799 0 0 337212.6409 225202.5318 331300.3428 197979.4335 152670.5403 371454.7189 762629.0436 314027.2407 326223.9693 596575.7052 509614.1918 415749.858 454705.8924 112744.47 208192.161 251486.2179 294038.9673 457950.3278 0 0 0 0 0 0 0 0 0 0 209884.943 294983.3565 320213.9647 382287.2949 493236.3196 514367.2071 945990.6006 271444.1486 331539.6424 252286.4509 337214.5959 279008.9831 778051.74 412866.2596 423985.8228 253597.4853 372400.4359 484277.142 0 0 308737.2691 424157.419 351339.581 262376.7692 508965.0815 335215.5173 503766.7471 260270.4845 235319.3424 292227.529 420797.8518 563975.0894 256585.3162 380217.5201 328941.4709 464315.2326 346346.6973 489048.3115 0 0 0 0 0 0 0 0 0 0 142967.2579 231715.3987 411948.2793 258134.2954 269761.8353 309369.3146 0 0 538533.4916 478389.4951 361727.9025 495960.2435 0 230098.8319 453138.0207 218204.6345 376283.7236 0 0 498961.7317 347057.8501 725242.8957 170601.6743 364653.7081 501860.3058 401573.0394 323391.1134 602271.3521 354980.4777 442891.512 604316.5515 800129.0906 585830.5384 228751.0444 121522.7259 0 0 0 0 0 0 - - - - - 621.6007 23.6 4 621.714_23 0 0 0 0 0 0 325489.4618 0 0 0 0 791201.6098 0 338824.3587 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1218916.272 248280.1752 268759.9467 237800.1662 0 0 105623.2082 0 0 0 0 0 0 0 0 0 0 0 0 197107.8235 0 0 1220136.124 0 0 0 0 0 0 816447.3489 0 0 60952.82813 0 234431.6144 0 0 0 0 0 0 522867.1096 0 0 0 0 331583.7035 0 253660.2113 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98598.70137 383698.461 0 0 235047.2528 1140515.055 112701.2396 0 0 0 0 0 0 0 0 0 0 0 0 0 97525.65577 367954.7942 0 0 0 375235.6837 0 193964.4153 0 0 0 0 0 0 1206362.911 277658.3306 332730.2111 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246735.5041 288804.9077 0 0 0 0 561520.446 0 0 237979.3771 0 94077.5218 0 0 0 327017.8475 0 0 0 0 156352.1688 0 201643.5768 0 0 0 0 323229.9958 150669.9025 114353.6591 0 0 0 0 0 0 0 - - - - - 621.714 23 4 621.7673_24.9 0 0 0 0 0 0 683244.4362 1166087.679 1585756.283 1252314.471 1466965.973 1474269.778 2279811.535 1827105.244 1415373.582 1478698.546 1046158.225 1021498.445 2021083.402 1249069.877 1078414.955 1276346.119 0 1256959.742 0 0 1483462.075 2292076.042 867475.6214 8735977.66 1475862.624 1118613.856 0 1644765.507 1629698.282 4900759.823 1513546.038 1255312.77 912520.8323 1207478.031 1269077.564 1039725.664 1442089.917 1127349.267 0 0 0 0 0 0 0 0 0 0 1306911.095 715320.5834 0 1388536.466 2339870.487 2048131.705 2328854.526 1191976.519 2846984.994 883923.3099 1030491.838 2667421.816 1663139.562 512261.7376 2686361.708 618013.5944 2682633.167 1864167.609 0 0 1013467.74 2519843.582 2471547.911 160939.7541 1319128.342 980844.5781 2008424.373 1299008.799 1131367.385 1957047.49 2851367.694 1253595.075 2350378.036 688368.5145 742404.7368 891788.8847 606766.4857 1148597.58 0 0 0 0 0 0 0 0 0 0 1523542.403 995229.0507 942022.4764 777014.5596 1356941.106 2658869.203 5351382.846 1768563.808 896811.6511 340396.0914 1058606.222 1393948.596 2515115.408 1218348.122 1768400.341 3160279.484 1928943.173 2086816.795 0 0 1973616.649 1501465.855 861407.1574 1127591.052 1909527.915 1726705.473 1820395.335 1398324.311 1804812.222 1357518.049 2640652.515 1871536.794 937761.0181 1978089.936 503148.2747 2165847.784 2108069.22 2008289.783 0 0 0 0 0 0 0 0 0 0 1452943.763 1164821.467 1213283.581 982877.9386 1595798.152 616870.9285 6728299.231 5956003.561 1941852.601 757859.1526 1357196.166 1118464.762 0 1182021.828 2030738.992 1595852.324 1870770.619 0 0 1205338.354 1214433.497 2940568.833 1089089.061 1679654.772 1405747.922 2111115.29 2069936.77 2602606.245 1231343.707 1760635.118 1462190.883 2109010.177 1233358.732 842243.8317 658037.5748 0 0 0 443901.7341 0 0 - - - - - 621.7673 24.9 4 621.8444_23.5 0 910431.1547 0 0 0 0 0 100120.0262 144950.9975 0 0 0 0 225417.7179 487979.6301 143796.8228 146305.5348 0 343703.6208 221076.6027 126790.7332 192327.0486 0 181261.1352 0 0 0 307674.9394 0 0 188710.695 0 0 0 0 0 0 0 0 0 0 0 161433.027 259315.5979 0 0 0 0 209789.2061 60678.98313 0 0 0 0 52937.56489 0 0 0 122944.4273 0 0 59788.79194 0 0 0 55210.9819 0 234821.9891 0 0 415169.2295 408055.8127 0 0 156777.9614 136374.7351 409845.2298 353773.1414 164599.9542 0 0 0 719305.9624 0 306733.3223 255083.6109 132214.7323 0 311850.8154 0 0 38987.85594 0 0 0 0 1173142.873 0 0 0 0 0 0 70421.56428 0 110820.4865 118695.9944 205459.3669 394424.4375 561522.6161 0 0 0 208803.0096 0 220760.837 90459.64732 404831.4504 415162.6466 0 0 0 299353.7877 253950.3242 0 0 0 126457.5631 287381.1825 0 0 150638.362 156969.4804 0 59331.13072 0 0 0 0 0 0 0 0 0 112645.012 375423.491 0 0 0 0 147558.8744 0 0 0 0 0 0 0 100389.1894 66608.11166 210376.8419 238828.7186 0 760111.121 0 0 0 0 0 110323.7654 125541.0542 0 59522.13388 138269.4854 0 0 239924.8848 0 0 0 53424.13939 194755.4966 138575.1346 553134.4871 0 0 0 0 0 355114.656 0 - - - - - 621.8444 23.5 4 621.8754_11.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33334.20697 1260738.355 0 29590.61166 0 420038.2743 0 0 0 0 0 0 0 40099.22812 0 0 0 0 0 0 171955.3795 0 0 0 19193.72901 0 28902.7824 0 0 0 0 0 140577.1417 0 0 0 0 0 0 0 0 0 322931.3391 0 9468.274325 725335.0324 0 0 96966.24979 96667.06935 126107.0629 129100.3169 113227.5187 177141.6806 0 0 0 159498.7315 0 0 0 0 0 0 960312.5927 0 0 0 0 0 0 0 141484.4159 0 0 0 0 1580758.043 0 0 0 0 209450.5595 0 0 0 0 0 234824.656 0 0 88890.11721 91075.98984 187862.6031 114844.6006 0 0 64607.27808 319630.7183 138098.7875 0 1990817.151 0 356048.6814 87393.35761 311285.0444 256159.222 0 0 0 0 0 0 0 0 0 0 0 0 37932.89658 0 1065166.396 0 0 121344.4381 0 0 0 0 0 72321.56509 0 0 0 0 0 59206.0217 59731.03606 55267.95751 48190.30747 0 44260.46089 - - - - - 621.8754 11.5 4 621.8799_69.1 557122.6491 0 0 0 0 37630.19095 0 0 0 0 0 0 0 0 0 0 0 0 0 2422728.44 0 0 421342.5249 0 0 0 378960.1281 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1408801.072 0 800713.5578 97403.01364 0 0 0 0 0 718290.2672 179766.6726 210188.8708 0 0 0 0 0 0 0 0 0 266354.3833 0 0 0 0 795925.7974 1306975.242 0 0 427459.4186 228565.4414 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190326.9474 149958.1822 86039.84535 0 0 113284.5343 115954.1095 0 308832.5875 291845.1105 0 0 0 0 0 2378235.37 157000.4983 0 1318448.089 0 0 0 0 0 0 0 0 1535256.876 0 310718.5261 0 217751.3716 0 1206549.397 0 0 0 0 0 403000.2491 0 0 0 0 0 0 0 0 233846.986 156621.0392 0 80035.76362 0 0 146777.5939 0 0 233634.1383 331436.2588 211122.4685 0 0 2014471.558 0 0 0 0 0 699249.0563 0 0 0 0 0 0 0 276250.4988 0 0 0 0 0 0 0 0 0 1191194.658 0 0 0 0 0 0 258158.9052 241610.7545 132270.0165 203782.0703 0 1075117.656 - - - - - 621.8799 69.1 4 621.9443_25.9 0 0 0 0 0 0 0 0 340225.9238 0 0 389867.5461 771250.5241 561067.7307 552263.8693 0 0 0 492652.9325 416090.2419 0 189221.3589 0 532349.3332 0 0 481775.4769 691547.7275 0 0 569706.3148 125860.4449 0 0 0 0 0 0 0 427780.4309 0 0 216240.0837 0 0 0 0 0 0 0 0 0 0 0 793862.2431 0 0 0 0 0 0 0 0 0 0 1017927.031 0 0 559598.0812 1841192.706 611335.1343 0 0 0 217312.4552 374809.4806 516447.3087 0 2405821.865 0 386584.2436 597050.3742 646665.1363 698719.2476 0 358131.6447 515807.4794 0 135989.3914 0 0 288007.1168 0 0 0 0 0 0 0 0 0 0 459093.201 357210.6571 1960003.565 0 338870.5157 638982.7487 1056078.776 485880.7459 3196667.614 0 644633.4614 1205806.541 1001020.728 228263.8472 315940.6158 570203.1468 557308.4984 0 0 0 532349.2019 364119.726 327033.2383 0 401788.973 574884.1143 356103.7728 294394.9726 251650.4428 323976.9281 773475.7069 917059.5796 321089.1914 511368.5649 230052.6804 302697.4193 0 470030.4427 0 0 0 0 0 0 0 0 0 0 570600.9839 545647.9918 152714.2158 312574.4422 570236.1367 322560.2156 0 0 435359.4663 393701.1104 428630.4347 0 0 0 0 667929.4307 406123.6795 0 0 546275.4331 1040169.166 880167.1615 911512.9816 270870.0003 0 552207.5615 0 810331.5558 573055.2218 508550.3866 638177.577 758115.1923 414344.5843 0 0 0 0 0 0 0 0 - - - - - 621.9443 25.9 4 621.9612_60.3 0 0 0 0 401419.0566 308851.447 535614.6088 506922.3687 403973.0981 671980.0608 1326873.918 483412.762 512313.1219 694112.556 320727.9125 565085.1413 331664.7323 313766.4237 597022.0495 647977.2479 621930.1665 882266.3762 300338.378 591648.2081 553585.0518 602733.7836 420405.5939 418954.2771 758116.8356 0 684043.0748 742347.01 1076089.133 483772.0535 550227.1775 0 745856.0559 581993.9313 607353.1473 613806.934 502816.9196 437188.7528 804463.0246 535143.8368 654439.1455 382332.4285 0 0 0 0 0 0 274223.0394 333099.1806 607985.4547 494351.285 617018.6612 935551.5104 461778.5345 637208.8521 463498.9302 605255.4742 571772.8556 706774.2499 565461.7276 386705.3869 442839.8825 451448.2581 586320.2088 873295.5367 449651.0993 654874.8929 191825.7924 534015.9643 781015.7977 749400.3278 431681.0165 608472.7497 762293.8885 613354.73 488358.498 490048.038 781857.1811 861857.0876 616343.5978 867251.9506 638690.304 611973.3712 502420.0614 903523.6271 399063.8639 467374.7124 327659.1629 1042823.377 0 0 0 0 0 0 224436.9723 184612.261 567654.8962 675533.3237 526883.9696 439684.5514 618297.1519 632932.8036 715815.068 0 0 524529.3909 685579.2824 870012.752 1505126.457 550549.951 465056.278 615644.0952 650594.1528 520088.3889 169263.4771 182568.7644 487291.9762 347652.1277 404504.6987 625741.566 454148.1307 530369.2574 710568.5041 519829.367 932707.7468 644731.2702 491435.5962 567219.4179 1062057.959 794228.9303 917795.5372 707524.5399 0 482423.5332 324021.5837 0 0 0 0 0 0 2487131.314 364981.7875 322312.1788 646053.0408 508739.0873 440630.7632 521474.9886 686111.1931 666377.5974 0 0 650797.2725 570980.9233 651120.2805 738855.6158 1361818.56 0 0 424555.2135 451859.2936 270229.7734 377535.9798 883113.8357 485262.0154 456015.5476 315233.2578 513322.7642 698372.4814 696861.0423 539321.2517 456369.0665 629534.3381 821015.4684 660492.9384 587752.9337 495980.6758 584901.1875 610010.657 412574.6249 0 0 0 0 397508.7805 - - - - - 621.9612 60.3 4 622.0405_23.9 0 0 0 0 0 0 0 0 0 0 0 0 502498.344 0 0 84705.35588 286904.1219 86629.04028 0 0 0 0 0 181567.3806 0 0 128927.7914 0 0 0 322095.9979 177387.9451 0 346495.8857 0 0 0 57515.10041 157107.7712 317222.9279 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208173.4362 0 0 320922.0562 612815.5342 269742.9652 206996.9466 125212.0874 0 269308.4216 0 0 0 553509.12 0 0 0 454040.1736 427260.2262 68099.95858 311868.9314 102088.0842 309568.8059 0 0 0 195718.783 0 0 164925.964 0 0 0 0 0 0 0 0 0 0 201181.6943 390968.0489 0 13531.20356 264406.7598 633761.6588 491840.7724 0 485513.4936 0 417120.452 218125.6331 0 133233.0908 0 0 0 1126649.227 0 0 167130.0863 712164.1621 0 0 324092.8093 174857.0253 0 295484.4536 0 0 0 264621.5101 0 0 0 115901.9417 0 0 0 0 0 0 0 0 0 0 0 0 170435.5736 0 154873.5734 213712.2133 250447.0735 0 0 0 296958.9596 192770.5334 0 224554.163 0 0 273649.1413 0 121767.0389 0 0 437464.5537 0 447216.7842 96487.08408 912359.8937 0 241457.3 163031.4264 621697.1149 0 143955.9614 253380.4 0 155486.1644 0 0 0 0 0 0 0 0 C19851;C20742 ADP-ribose 12-phosphate;ADP-ribose 12-cyclic phosphate;2-Phospho-cyclic ADP-ribose;cADPRP M+H;M+H Multiple NA;NA 622.0405 23.9 3;3 622.1055_25.6 0 0 0 0 0 0 518673.6233 772715.413 1078163.709 757586.6224 1069909.733 1104417.167 1621264.613 1469898.124 989962.4297 1083139.746 945680.3081 912729.9332 1320970.252 939209.9242 967887.6649 1082950.073 0 1400543.329 0 0 932930.4932 2097404.799 918646.6562 2854822.387 1103588.34 807999.2011 0 970967.2277 949962.1572 0 824559.8822 727714.5305 980878.0906 1021346.786 1045433.979 743520.871 671222.9445 1442806.623 0 0 0 0 0 0 0 0 0 0 1199524.481 990387.0882 0 758092.5349 1243808.567 948327.5187 701464.8881 551357.4998 1590363.444 1597089.111 997647.5889 1064367.754 890480.0121 1121386.578 1423134.305 726367.2139 2624084.947 1745897.994 0 0 1235506.048 1446927.362 748371.7656 764141.3954 640595.9401 1147780.383 1329741.617 532748.0065 2180463.979 1473505.36 1147099.653 1129100.276 1243139.418 617146.9847 1398594.014 751311.7584 896019.6326 711129.2411 0 0 0 0 0 0 0 0 0 0 1127384.003 1178414.697 1011311.273 0 1164596.431 2422191.885 3011299.316 1828105.85 556841.6639 1400626.917 466379.2798 956036.0108 1852498.372 1528170.887 1200496.479 2340323.751 1615811.476 1342085.435 0 0 1036759.77 693079.0604 1852246.363 1120427.151 1503235.644 858523.9757 1393707.668 725137.8418 1078835.354 1325982.816 2531512.273 1616969.485 550162.7695 329869.6434 941731.7593 1367547.126 1099137.02 913407.3709 0 0 0 0 0 0 428930.9365 0 0 0 1533397.587 1310912.593 1136923.272 735594.6892 1092370.402 0 3946706.989 0 1801346.579 685715.0767 1117711.489 458494.1857 0 802152.5848 1825714.986 1331962.186 1515488.573 0 0 1134902.154 1021739.155 1766147.805 809395.9394 1063012.444 1424667.452 1257230.87 914412.5743 2330816.283 2089221.137 1279753.35 1327029.454 1405113.405 866785.7509 431396.4571 336868.0926 0 0 0 0 0 0 - - - - - 622.1055 25.6 4 622.2419_23.9 0 0 0 0 0 0 0 0 0 0 264086.5 0 567994.8042 0 0 0 0 210081.8043 0 0 0 0 0 77824.73239 0 0 0 0 0 0 0 270484.9675 0 0 0 0 0 701454.4238 0 261455.0949 149826.7203 0 0 170917.8979 0 0 0 0 0 0 0 0 0 0 168238.293 0 0 0 232551.1926 337771.387 0 0 0 0 457244.9264 621625.9792 0 0 185741.8158 0 0 1490067.878 0 0 269432.2409 619439.6427 504991.3046 121929.6767 153744.4656 122753.0355 333056.5032 161201.2515 818357.0408 0 612503.4131 277479.6016 111088.9081 0 0 243642.708 0 524850.3447 0 0 0 0 0 0 0 0 0 0 227816.1428 287788.499 0 293520.3765 380777.7708 356066.921 469900.3647 0 301757.3779 0 725208.4031 0 554837.0123 143865.0494 236709.2553 299300.3524 535032.3511 0 0 0 756343.7779 574608.6829 214768.687 0 161460.8851 248985.4412 0 275745.0969 194178.2649 462692.5453 389836.9153 532262.2237 0 148889.3258 0 262007.152 0 536522.1675 0 0 0 0 0 0 0 0 0 0 336710.2635 0 0 30969.87165 195681.328 0 0 0 221374.1441 0 205460.6621 373238.938 0 228615.0056 349395.8446 580666.1191 540120.9233 0 0 633414.8388 0 423199.5937 199978.1309 405040.1289 94520.53786 0 488391.4247 831995.9403 213003.3393 422069.4808 376064.1355 250139.8839 1187379.064 0 0 0 0 0 0 0 0 - - - - - 622.2419 23.9 4 622.2647_24.5 0 0 0 0 0 0 0 0 0 0 0 0 1000914.265 0 0 921054.513 301925.9224 0 0 0 0 0 0 1337290.832 0 0 319780.4139 0 0 0 616231.5309 0 0 0 0 0 0 0 0 335056.7003 0 233797.7567 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 445203.5839 0 0 0 0 0 1320098.961 0 0 0 69934.85929 1282972.035 0 0 0 0 537862.8194 766465.335 0 1392203.446 0 814148.1867 1853148.834 0 383239.4292 0 44805.05658 694018.8761 0 587790.6498 305564.8851 307757.2771 0 0 0 0 0 0 0 0 0 0 0 0 1357668.691 3533664.148 126477.8867 0 165746.8245 531733.7197 0 834193.9615 303215.9794 413848.4346 291487.6982 0 259507.7528 0 197603.5596 896051.4149 376834.1603 0 0 0 0 0 0 163452.9967 0 681606.2398 376252.4131 0 225112.4845 181109.5251 429360.6456 360878.8495 215333.8426 227290.6776 372734.0574 388088.3247 189029.5775 0 0 0 0 0 0 0 0 0 0 0 213340.4985 278253.7354 0 1354125.731 161137.9048 0 0 0 0 2642593.584 0 0 172234.001 196313.1087 0 0 0 0 0 425659.1328 97614.91157 200904.0443 0 317120.841 644022.7902 406560.5785 0 0 395137.616 198647.9024 529003.7344 877350.441 372413.4315 0 0 0 0 0 0 0 C06834 Atorvastatin M+ACN+Na Unique InChIKey=XUKUURHRXDUEBC-KAYWLYCHSA-N 622.2647 24.5 4 622.3129_25.4 1877356.101 1567915.045 0 0 227911.2251 185167.1763 1208511.41 1683301.812 1607833.409 3641522.933 1577091.843 1416609.326 2557282.977 2693565.456 1267105.158 1298797.98 1346216.115 1153981.597 2299844.14 2315195.197 1659448.084 604613.7723 2311391.817 1693327.535 184269.3463 316581.5916 1270984.156 1803136.495 1160355.45 0 1412933.621 1801655.363 2028519.761 2093665.175 1341615.73 0 1473703.586 0 941481.3821 824071.9635 0 55134.4383 397583.5532 887060.0642 285576.7312 142948.6197 0 0 336658.5161 1133255.703 0 0 720084.104 757945.7051 1151773.756 1857280.121 1446009.523 1120374.694 1063740.421 1051803 1534755.157 1449972.822 1334082.334 1397363.486 936627.4039 785286.1304 979768.027 4173977.778 501240.5929 1544110.674 1182324.569 2151119.27 665097.077 732758.0193 1437835.507 977868.4662 1021471.954 526472.9234 948503.187 2202037.579 976543.5262 931124.0063 787296.5829 597798.477 920999.7364 1500326.015 564239.4745 1954281.284 1867744.267 722127.968 676970.2678 1211637.139 635574.5331 673245.7462 0 5061857.096 1091443.765 1207640.961 3860200.742 1197426.942 557391.0936 605685.1065 1292332.469 1214973.418 1630541.083 412054.9196 1017657.409 1987345.812 0 1296507.219 0 1192233.683 0 979021.4665 1196705.818 1957596.642 519609.5848 733449.5333 1300170.334 379483.5168 597017.711 617539.8739 2152989.9 1919621.759 1298881.176 1282461.614 1499217.186 1280698.909 1469838.282 879872.7027 769934.5586 4042320.609 1149196.288 373288.2297 1141415.555 1032813.449 753708.3709 1775655.682 2075238.608 891256.4876 542792.1027 478645.099 1017324.499 2647496.383 1041069.192 533666.1715 0 0 550938.0747 958769.9273 1600298.018 1969278.829 1622924.012 1399660.02 1838605.866 1158209.791 0 0 2922562.866 1634928.356 1903819.509 598727.3243 1151640.622 1806738.5 1448058.927 2870771.967 592188.4116 476668.2255 579870.6152 541723.327 757702.8998 1392650.93 1157835.827 244938.9256 1256861.083 1618946.566 443205.1611 1065790.616 1171775.342 1855773.689 1091121.49 815914.1089 541973.2411 905249.5984 1198098.61 366186.2577 445916.0929 0 0 695893.0498 3907780.227 C02334 Z-Arg-Arg-NHMec;Benzyloxycarbonylarginyl-arginine 4-methylcoumarin-7-ylamide M+H Unique NA 622.3129 25.4 3 622.4232_26.4 0 0 0 0 0 0 322704.7339 456393.7803 1729543.373 947584.7979 734795.1084 1770055.939 2027836.098 691384.1884 843237.4306 302113.4095 580652.3356 640623.869 850247.3902 1049118.945 1026323.853 1304116.043 0 1904215.269 0 0 647693.6743 2715049.323 270016.9426 2626056.859 3510593.976 801551.1982 840673.9606 2179367.964 1279853.867 0 1423510.603 612876.6619 576536.9609 1076991.027 1423348.501 734732.4353 635196.4437 543625.2728 0 0 0 0 0 0 0 0 0 0 1406140.361 0 296113.7057 1112219.802 848131.3848 857820.6134 1216882.884 884183.2072 1347332.522 1204734.394 285583.2595 1979621.143 795583.1955 845939.5244 1829828.575 804080.6991 2303637.12 1570652.97 0 0 975869.5869 2578570.013 2350063.96 0 898471.8536 1036269.141 1261246.013 2185078.404 2005105.09 2311277.228 1216829.277 1013376.729 1897232.566 1051951.57 600877.1535 357153.3719 205704.6954 1428763.786 0 0 0 0 0 0 0 0 0 0 772600.4906 1291407.554 767444.7808 421235.2863 1208594.516 3137824.445 2740096.388 1032909.791 740220.7907 371754.2531 520458.9428 1098913.458 1270104.45 987653.7159 809890.9659 1758834.526 953127.7358 896972.7248 0 0 1186176.469 673623.4016 820206.3046 1063500.488 407191.7165 630455.1493 1547643.102 1043191.492 1088600.079 691709.6985 893029.6044 2066078.519 872139.6229 251206.2643 935033.9276 2494735.61 0 2046171.215 0 0 0 0 0 0 0 0 0 0 941365.7924 799187.9414 291549.6183 314501.2198 1058166.403 627279.1847 0 0 1551363.156 684317.9259 773836.1338 1063624.733 0 438617.2823 5541549.984 1552495.31 771017.6963 0 0 1226016.671 875628.841 966336.3621 1050798.03 1076650.79 1095924.37 2096325.802 903136.4154 2744308.746 1530561.028 1087495.005 705624.8609 1299510.299 1151210.548 715506.4758 367114.6212 0 0 0 0 0 0 C15967;C20594 Phoenicoxanthin;Adonirubin;2021-Diprenylterpendole J M+ACN+H;M+H-2H2O Multiple NA;NA 622.4232 26.4 4;4 622.4348_25.7 0 0 0 0 0 0 619379.0304 1919364.799 1742199.237 1467113.408 2225693.134 1643281.206 2581201.221 2397468.575 2196742.817 1767421.937 1476981.431 2191419.928 1991964.004 2295547.311 1114402.93 1518573.052 688805.6136 2323442.574 0 0 2122361.293 4416108.353 1264910.363 35602828.31 3740416.516 1917195.042 869896.6975 2244007.616 2054211.999 0 1907337.222 1220381.696 1576008.813 1867495.742 1591187.429 2104573.685 1157611.274 1426369.388 10100571.6 438212.8657 0 0 0 0 0 0 0 0 4890119.821 2003318.996 0 3599770.276 3132995.08 3912160.189 3109149.897 2847769.705 5705762.19 0 2105045.572 6591115.533 3500463.077 0 3793317.848 1134401.737 7642686.689 6063275.364 0 0 0 4149962.794 6064429.979 1845892.969 1814914.705 0 4492683.039 2243235.802 6733891.176 8982066.523 7221515.519 1970623.713 4091327.565 0 1709063.396 1309310.257 5133993.546 2729439.878 0 0 0 0 0 0 0 0 0 0 1510332.47 1576499.152 0 2179549.413 0 7466912.626 11377377.34 3447023.307 1154973.547 0 5949868.035 3659570.55 6749082.328 2934617.782 7001379.254 7034960.909 3825231.93 3761852.645 0 0 0 0 2913227.695 1748032.733 4574423.878 2916907.841 4399142.654 4540198.368 0 4887042.704 6135559.551 3582264.296 0 0 421680.7333 4029973.299 0 6852937.938 0 0 0 0 0 0 0 0 0 0 2324912.045 1666507.771 1467186.522 1175870.098 1794112.23 1301784.202 20865077.08 29510843.45 2537994.379 1637518.081 2551619.939 2378133.11 0 1608634.378 0 2010190.419 2180647.946 0 0 2117175.947 2264142.05 2867312.384 1878328.909 2366080.623 2475636.758 2583603.095 1987534.724 3372237.816 1957856.339 2114673.971 1575138.96 2413965.66 1869469.483 1005072.459 1121790.716 0 0 0 0 0 490942.3833 C08632;C08953 Papyriferic acid;Hederagenin 3-O-arabinoside;Cauloside A M+NH4;M+NH4 Multiple NA;NA 622.4348 25.7 4;4 622.4469_25.4 0 0 0 0 0 0 0 0 0 0 0 133118.3093 684828.9433 0 554562.1882 124034.7093 0 0 0 0 0 156956.9435 0 436595.6184 0 0 0 778223.1418 159044.1004 5548313.829 327622.0637 0 0 0 695529.0708 0 0 0 0 561021.2986 319986.9975 236825.1794 325732.5464 252795.6973 0 0 0 0 0 0 0 0 0 0 939607.6514 186275.8405 0 544545.6988 274028.2117 0 456606.6408 476367.2219 0 2330912.475 396296.4197 729273.1263 0 500113.0546 0 0 730808.0395 0 0 0 0 377242.5669 0 0 491015.2276 2784441.993 440331.279 202947.3864 0 0 0 978179.5725 348817.5602 0 424077.7273 0 169854.4108 779843.022 0 0 0 0 0 0 0 0 0 0 265133.9259 0 0 401232.9054 0 1862218.364 2059069.025 510598.6639 0 166869.8731 1419615.996 910986.8 0 669103.7945 1739768.884 1657368.142 1831811.345 0 0 0 0 0 0 0 0 0 1157520.083 0 0 0 950164.5091 2671818.215 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 905956.4251 0 483843.1246 334280.3114 380489.6863 0 0 0 0 0 765868.0362 301098.1006 0 0 0 0 627760.9687 0 0 0 450415.4643 681676.6451 0 749360.3885 0 677696.3997 507079.8303 833036.3849 338319.1496 632799.4534 0 877492.7777 0 330663.1934 0 0 0 0 0 0 0 - - - - - 622.4469 25.4 4 622.5423_56.5 8756953.25 5212834.562 9458070.436 4160990.949 9114688.795 9245126.965 1309124.116 1860255.474 1580674.381 1829979.97 2821159.362 1759147.661 1615001.947 1437392.814 5097271.772 3188587.737 2150689.763 1675715.421 1896228.002 3403987.329 1610879.857 2133244.117 4414859.105 1770560.616 10090852.75 9382915.757 1355353.901 1499745.414 2078182.849 10251597.94 5997633.055 1564420.38 1427912.403 1691324.696 1853716.712 4546751.293 995080.7692 1599339.684 1657289.147 1688552.515 1873948.078 2003242.456 2313247.746 1869568.518 10244380.14 5399175.038 4546524.168 4449863.844 5968303.631 12241907.42 7699628.489 4597204.041 2313764.148 3799777.542 2253267.476 2532969.994 4468892.608 2339908.72 2261988.413 4047556.457 2592878.751 2837669.582 2811614.653 7035359.553 2144677.397 2222636.51 1825894.62 2473557.57 2422418.258 2159958.537 2421227.293 2598764.113 4774997.371 5018461.027 2321359.703 2443448.16 3019585.304 2088217.355 2158567.331 2564505.147 2274339.29 2343261.583 1633579.202 2537917.408 2555139.25 2589928.309 2834329.525 2375544.532 2321793.557 1945917.419 2335591.52 2562300.562 5960744.796 10601245.93 11565420.32 7963433.236 6552200.72 7226895.228 6381988.782 6451707.727 1550043.141 1545783.239 2678993.605 2442801.174 2276670.849 2278639.627 2280350.632 3355477.533 2247297.162 1240120.562 3413922.305 1803671.178 3102241.223 2759667.575 2754408.074 2661810.966 2784401.373 3681151.931 3153510.552 2984645.607 1605764.501 4106229.033 1959692.373 2323274.673 3406887.756 2296108.856 2639643.143 3133811.572 6035249.161 3231558.241 3167936.155 2227932.271 3177000.856 1634617.308 3128880.823 2368989.905 2390949.056 2291573.57 3087404.146 2419510.469 6340949.73 5047623.176 13745338.49 14251286.49 7443600.019 5166907.841 15183952.23 10992925.84 2012482.754 2115346.233 2377885.403 1853146.671 2743321.085 2499563.928 2303857.83 2201175.104 10289527.87 8263259.897 2256156.401 2255670.185 2224714.604 2735245.458 2014855.93 2562154.679 2323352.093 2173359.137 2688447.053 4473263.494 1698576.611 3311361.555 3090605.349 1846502.224 1770114.837 2167308.17 2325754.59 4126060.884 2337577.786 2227816.732 5907709.317 2127681.254 1908461.637 2138138.223 2342378.327 2402458.574 2662767.464 2030284.542 2002559.88 8397260.082 5647210.581 9370125.98 3956863.91 - - - - - 622.5423 56.5 4 622.5886_54.1 0 0 0 0 0 0 3311618.607 3324418.284 2920885.091 4997026.962 4507316.701 4008309.608 3505532.213 3553658.053 3179435.418 4894511.752 2846029.655 3908772.651 4145497.872 4661018.276 3693511.171 0 0 0 0 0 3817032.724 4290708.02 6173580.287 11496782.85 3664338.944 5217263.767 0 4212183.174 4236670.503 0 4186724.277 3915169.15 4098847.244 2124945.435 4355664.82 0 0 0 0 0 2889835.505 2425562.587 0 0 1692722.18 0 3664710.737 0 4491566.783 4486638.861 3983127.395 3445768.687 2253076.226 3867929.677 0 4373514.103 6436728.388 4283227.341 4942808.204 3411059.925 4300165.848 3625378.184 4579630.214 2501737.686 3806292.398 4820780.701 0 0 3915677.874 5970094.935 5036141 3975887.766 4829631.063 3045020.755 4282693.131 3923798.431 4774312.913 3599339.641 4014790.313 3778921.25 4320287.569 4560477.797 4070537.715 4009164.62 2916571.803 3637727.762 0 0 13114086.3 0 0 0 0 0 1871584.421 0 4984530.38 5460854.799 3610033.312 5235918.859 4039901.365 6037573.226 5715864.473 2775948.845 8250877.418 4277312.92 5819545.117 4444809.464 4711323.866 4800013.674 1391116.206 5503220.32 4612932.407 7984659.667 1092231.878 0 5257812.109 5291303.054 3867801.004 3823907.095 4726276.191 4344699.471 6182317.554 1529110.657 4404224.454 5434677.851 4695186.138 3934420.353 4971245.442 3856110.644 4326680.142 3244712.559 3151134.618 2607770.243 0 0 0 0 0 0 0 0 2701227.294 2136861.294 4128267.543 3502666.087 4136586.163 2040271.951 4996690.631 3703902.975 0 6443429.499 4641120.505 3764795.957 4802166.128 4197589.7 0 5048877.562 3898046.188 4395873.551 0 0 0 3982449.466 5178952.91 3834046.867 8558850.494 3422967.522 5455967.36 0 6737835.17 2503304.834 3091865.831 5225922.4 6417684.281 4825316.752 5708423.457 4094200.021 5119759.521 3156595.304 0 0 0 0 0 - - - - - 622.5886 54.1 4 622.6285_55.5 1565742.843 0 0 0 0 0 2345617.49 2022708.118 2239299.078 2040828.383 1371614.256 1664335.319 1786460.539 1871480.494 1982940.604 1966809.579 1945166.618 2046809.199 1885676.297 1568816.132 1673107.632 0 1670616.243 2602455.046 0 0 1780636.441 1780039.936 1329852.982 5582083.718 2126083.068 2182552.959 2350912.43 1667585.148 2070023.521 1997188.917 1814051.395 2173646.879 1768986.855 2548306.842 1681254.575 1965369.551 0 1777955.298 1743255.759 1825889.577 0 1462496.908 3785427.165 0 1598761.068 0 1538241.062 1837302.171 2161894.879 2155165.65 2645755.844 1872355.159 2490392.268 3000585.313 2244152.1 2113728.429 2439973.725 3982096.79 2191838.461 2186598.944 2001945.202 2368744.941 1213940.773 2366862.037 2690228.876 1692136.262 1710716.508 2294313.468 2155049.064 1782472.977 2049779.038 1745031.689 1623398.839 1802033.537 1788287.805 1932023.63 1766976.168 2130306.518 2117937.721 3201959.638 1987287.736 1947010.28 2157133.136 1613614.749 1933817.761 4270552.563 0 1199157.196 0 1040619.125 785887.4109 753917.9186 843191.6892 2212776.643 1918228.056 0 2435202.451 2574480.605 1761407.774 2193708.422 2453726.948 3418161.069 2401025.277 1262853.599 1678881.146 2567311.326 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23451745.01 22225965.51 18647022.33 20993596.96 20727203.14 23534791.91 22728085.3 24209827.71 11037659.12 10672676.54 24941627.1 20551271.89 21456510.61 24928674.22 22531831.79 20838654.29 26349484.41 22260082.11 25345157.09 20754317.21 24468423.82 22928574.11 27801843.29 24090313.92 24240302.11 23050140.09 29002385.43 19865948.18 16293636.55 15478532.22 1627977.522 1613058.117 0 0 2247567.793 2403312.501 11158032.43 10865442 22534604.66 17799611.63 16091689.82 17467598.55 21269360.85 20148330.16 17331084.32 17388295.44 17652903.38 20974499.69 25968376.77 27885985.52 21097772.39 19469080.59 20499281.69 20458988.56 21316786.41 11242465.13 11198812.74 22577280.9 21369741.22 24193209.92 14488753.96 23928552.49 28192144.02 30740538.28 25558151.39 20186862.63 31969062.05 27828948.95 26698825.08 25751759.96 24091947.11 24311599.8 24416104.91 18216553.42 19110528.45 2763986.015 2942824.562 0 15207356.09 - - - - - 622.9647 59.6 4 623.0359_24.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156246.0207 0 0 616381.7404 0 0 0 685659.5441 0 0 147383.4134 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2224022.49 0 0 0 0 592870.6433 0 0 0 0 0 331707.058 0 0 0 437004.3152 0 0 0 0 0 0 0 0 802385.7651 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282721.6378 0 0 0 0 0 0 0 710786.4057 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 659172.9114 65546.11442 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1145279.925 0 0 0 0 0 0 72411.80943 0 0 1168849.206 0 0 0 0 0 0 0 814434.5436 283288.2653 0 0 0 0 0 0 0 952511.287 0 0 0 0 0 0 0 - - - - - 623.0359 24.3 4 623.0982_24.2 0 0 0 0 0 0 617961.2728 235302.8771 391750.4311 409036.9311 274527.9665 2794983.084 933523.2465 504072.141 913384.9049 310820.3565 235289.6962 396880.5782 395360.0095 0 436448.1499 557915.757 0 363443.7958 0 0 488818.2719 0 109704.5469 0 568723.89 523930.6926 0 423946.2133 379184.0298 1161306.384 0 278592.342 433447.1092 0 689752.3177 0 428011.9179 1005295.24 0 0 0 0 0 0 0 0 0 0 185033.5588 757202.9983 0 229340.5134 984723.5602 334571.058 0 460932.6385 904136.8315 346322.2139 693032.6803 859090.318 688784.5806 169468.4136 332618.6825 0 1185865.111 621495.9475 0 0 877037.7103 391406.3786 467211.9069 749095.0298 0 0 503222.8865 950475.4535 894440.0333 152493.2195 535671.2172 3477642.234 268351.3691 0 470917.4307 0 536806.7368 0 0 0 0 0 0 0 0 0 0 0 502190.8304 2382186.807 144604.4981 103751.1763 913832.6251 422181.0729 186469.6932 523001.408 463361.9355 582298.5441 1048394.258 238476.5798 267070.0787 390623.5505 199412.148 630196.7149 521676.4491 166309.7757 0 0 321592.3633 1050805.068 237688.339 0 2005496.136 120717.9958 678413.5833 169366.4834 975881.2063 1094036.377 1115058.512 931309.1226 218122.4507 0 224710.1711 406023.4119 392209.8958 1148101.022 0 0 0 0 0 0 0 0 0 0 574854.4274 412035.5023 0 320554.7849 763721.0322 0 2389670.778 0 417405.3084 0 533799.6104 1086413.99 0 0 830153.8677 802480.7995 680163.3343 0 0 0 702686.4268 1246291.413 331714.7607 418238.2125 857087.3881 215840.437 0 2008991.633 0 519353.9142 1371744.394 0 774723.502 0 0 0 0 0 0 0 0 C07771;C20565 Tazobactam;Cyclic di-35-adenylate;Cyclic di-AMP 2M+Na;M+H-2H2O Multiple InChIKey=LPQZKKCYTLCDGQ-WEDXCCLWSA-N;NA 623.0982 24.2 4;4 623.1467_23.5 0 0 0 0 0 0 834986.8724 0 604080.4455 335250.4458 0 0 0 213670.704 500935.9339 0 1569999.566 518112.6395 132611.54 182912.9057 109397.8061 87867.34735 0 411583.8097 0 0 0 116549.8946 56137.95324 0 302584.5115 108507.4867 0 173397.437 431532.1987 0 320302.7801 61059.08091 297111.4963 0 628698.9296 83569.89948 0 212023.0848 0 0 0 0 0 0 0 0 0 0 1706360.73 316377.5039 0 0 518067.8551 474610.3233 410362.595 632621.0831 656106.5208 398850.2078 0 252565.5066 340229.2353 329466.9113 394789.5206 0 287608.0698 514200.8003 0 0 257163.2848 537985.1915 158261.6561 7061.349412 242875.5004 53151.67539 389005.7151 239878.7426 148218.4048 276184.4598 243222.2212 560410.661 421734.4765 0 146608.064 632293.9353 22650.50165 1528065.408 0 0 0 0 0 0 0 0 0 0 230115.2293 606699.1756 78704.08293 0 550795.7265 431703.5009 1372237.104 0 0 0 0 0 792944.841 0 0 314279.687 488698.6498 176463.2618 0 0 0 893017.2258 285224.4742 410103.9533 999655.1737 0 517421.1339 456906.1078 1974284.723 134147.3811 0 1061838.347 212208.2811 868922.4782 392660.6 696652.7413 233092.3031 592961.1375 0 0 0 0 0 0 0 0 0 0 217808.2064 151167.7947 170798.5733 163101.681 542458.0118 182710.9301 0 0 297184.5151 314513.1182 0 675533.1532 0 258279.4822 688157.2048 407609.9976 801982.8713 0 0 683075.4116 359552.8625 653753.7497 212914.8986 427213.5596 289436.3039 224962.2553 210704.2577 275298.2761 198063.1449 352843.7581 259902.1896 221715.7573 179288.1332 337296.2876 308461.2754 0 0 0 0 0 0 C11911;C11919;C13414;C16288;C18031;C18643;C20765 dTDP-D-desosamine;dTDP-3-dimethylamino-346-trideoxy-D-glucose;dTDP-alpha-D-desosamine;dTDP-3-dimethylamino-346-trideoxy-alpha-D-glucose;dTDP-3-dimethylamino-346-trideoxy-alpha-D-glucopyranose;dTDP-L-megosamine;Sodium 3-ethyl-7-isopropyl-1-azulenesulfonate;Pelargonidin 3-O-36-O-dimalonylglucoside;dTDP-D-angolosamine;dTDP-beta-L-rhodosamine;dTDP-L-rhodosamine;dTDP-beta-L-evernosamine;dTDP-3-amino-236-trideoxy-3-C-methyl-4-O-methyl-beta-L-arabino-hexopyranose M+ACN+Na;M+ACN+Na;2M+Na;M+NH4;M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple NA;NA;NA;NA;NA;NA;NA 623.1467 23.5 4;4;4;4;4;4;4 623.1886_93.6 0 0 0 0 2337344.901 2174572.111 0 0 102544.7597 200493.9558 258791.0738 485353.4531 367246.9131 60534.84767 0 171622.7278 0 0 74690.70104 0 232921.1984 116977.4233 0 218936.2905 1888581.423 2003033.026 0 205118.3367 201859.6112 0 0 0 212784.3334 0 0 407364.9699 215032.4843 0 0 291251.4641 0 80528.70847 0 0 809200.3367 1071166.667 0 0 0 0 0 1629523.415 0 0 0 614773.4142 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320270.907 0 0 0 309680.1605 0 0 0 0 0 0 0 0 325566.4843 380091.5289 0 0 0 0 0 0 0 0 113201.0172 0 0 0 0 0 0 510265.3235 181053.1186 0 316736.9819 0 0 0 499438.012 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1059357.709 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C11663;C14568;C20171;C20468;C20490 Loganin pentaacetate;Bromobutide;Sumiherb;2-Bromo-33-dimethyl-N-(1-methyl-1-phenylethyl)butanamide;(RS)-2-Bromo-N-(alphaalpha-dimethylbenzyl)-33-dimethylbutyramide;Icilin;AG 3-5;Cyanidin 3-O-(beta-D-xylosyl-(1-2)-beta-D-galactoside);Cyanidin 3-O-beta-D-sambubioside M+Na;2M+H;2M+H;M+ACN+H;M+ACN+H Multiple NA;NA;NA;NA;NA 623.1886 93.6 4;4;4;4;4 623.2348_23.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262370.0794 0 0 1288906.932 0 0 136062.0539 0 0 0 0 0 0 0 417366.5752 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 381819.0255 0 0 0 0 1040460.576 942394.3609 0 0 0 0 0 0 0 471532.8758 0 0 0 0 0 0 0 223835.0333 0 0 0 0 0 585828.7355 661830.4707 302499.6093 1652144.686 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 493000.4937 0 518518.3942 162428.293 181631.926 0 0 80869.20078 0 0 0 935812.1903 0 209986.8288 0 185286.3857 0 0 0 287195.9138 0 0 1911465.755 947215.7207 258411.7277 715606.1852 705962.5508 673821.5917 0 123199.3171 193542.7052 183639.8943 1188218.692 0 461163.6005 0 411189.0765 0 0 0 0 0 0 0 0 0 0 420155.5629 181540.771 241358.8998 0 0 326824.714 831685.0633 391019.1017 0 0 0 0 0 896494.5343 1588068.219 452599.6784 0 0 0 176592.3294 184929.793 157164.5881 184408.7259 2999261.668 208435.314 0 233726.4937 389064.0572 0 177229.9715 201275.728 276648.0203 302519.9888 0 0 0 0 0 0 0 160351.2337 C06046;C06541;C09322;C09398;C10629 Salidroside;p-Hydroxyphenethyl alcohol 1-O-beta-D-glucoside;Tyrosol glucoside;Deserpidine;Actinodaphnine;Actinodaphine;Cularicine;Acronidine 2M+Na;M+2Na-H;2M+H;2M+H;2M+H Multiple NA;InChIKey=CVBMAZKKCSYWQR-WCGOZPBSSA-N;NA;NA;NA 623.2348 23.6 4;4;4;4;4 623.2685_23.6 0 0 0 0 0 0 0 247260.3047 0 0 0 0 0 0 0 0 91053.21636 0 0 0 84989.26014 0 0 430072.6063 0 0 0 258814.8159 0 0 0 0 0 0 0 0 224380.6861 0 72695.29486 0 0 0 0 222088.8108 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2781640.911 252801.248 0 0 1194452.838 0 0 0 0 0 0 0 0 0 0 0 0 449076.8438 758252.5197 0 0 0 0 0 0 0 0 0 1136503.226 0 0 0 0 952237.7374 0 0 0 0 0 0 0 0 0 0 0 0 1236810.942 0 0 906028.5417 5236035.232 0 1866034.747 0 0 0 0 0 0 0 0 0 0 0 0 400736.5096 862645.9077 0 0 0 0 0 0 0 0 0 0 0 0 0 1864057.683 0 0 0 0 0 0 0 0 0 0 0 386923.1722 0 0 0 0 0 0 0 0 0 0 229449.6093 0 0 309686.1881 274871.4125 0 0 0 0 0 859413.2073 1770856.244 0 0 978694.684 0 1249879.399 0 0 0 1002546.848 330919.4241 839738.0491 0 0 0 0 0 0 0 C16611;C19051 Citalopram alcohol;Diethatyl-ethyl 2M+H;2M+H Multiple NA;NA 623.2685 23.6 4;4 623.289_23.6 0 0 0 0 0 0 0 0 0 0 735279.8403 0 1119478.791 1082003.025 0 99229.28323 1335764.32 224846.1514 577358.8214 0 0 637914.083 0 402752.6431 0 0 0 0 0 0 1244493.478 0 0 230384.95 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 121994.7322 0 0 0 133178.9928 446496.4341 617402.0065 468017.1859 0 0 1189361.866 521956.5575 539837.6056 1064385.721 408326.7519 232271.6201 1039828.342 0 0 1620234.816 48763.19958 452830.9034 0 0 195084.2488 912173.1664 0 82936.76085 44228.9123 275569.6182 0 1053556.304 480913.1144 620111.7212 0 0 35625.33232 0 0 0 0 0 0 0 0 0 0 0 383626.3277 0 0 845415.9375 2098351.551 3651092.597 1946086.525 0 405247.8455 0 0 624450.9121 277434.5695 0 1133590.17 0 165663.0647 0 0 538860.3247 0 0 328789.9309 0 0 756266.9584 0 0 72295.64248 194725.9262 369697.1413 1343843.444 945156.4291 0 129831.9438 0 0 0 0 0 0 0 0 0 0 0 0 282603.2667 289847.0345 156499.5353 215487.3601 204673.9617 159753.3271 7229483.329 0 0 372152.0545 212515.3157 256269.3735 0 204406.555 199373.2291 285808.6265 737071.2734 0 0 220143.8778 290541.3989 234745.452 0 263193.4383 233741.0023 406623.8191 183319.3806 248875.5866 0 364432.3817 417057.8331 243520.2391 0 287484.8561 168223.0096 0 0 0 0 0 0 C15179;C18589 11-Diphenyl-2-(4-methoxyphenyl)propene;Bifenazate 2M+Na;2M+Na Multiple NA;NA 623.289 23.6 4;4 623.3137_24.8 323652.68 3766667.995 1157424.221 1092823.932 221629.368 257548.14 327381.1908 366594.2254 336355.758 444393.6703 399518.2713 350185.7026 366551.2972 312617.717 687623.2151 374397.5562 344614.3205 263453.0169 2686020.731 281505.948 333855.9883 1131012.936 495286.0723 1721478.366 211743.3764 538713.7641 279031.4868 361643.0604 268449.3527 0 1963100.664 340295.5463 416886.9133 498789.2097 330005.2602 1578575.666 0 217274.5533 269881.6826 238518.431 0 854150.2278 1337980.122 207843.3128 480710.6498 517954.1107 919238.9061 0 916268.6876 1001637.848 424669.5255 943193.8048 0 0 70095.47715 193119.6022 111610.5524 213703.5866 696843.8088 448034.1264 986402.6374 422692.1305 1433164.099 1613566.206 1497690.752 779217.756 1064966.841 389702.6774 1045701.538 1201214.896 2154861.455 35096.89465 0 0 1018202.677 1509588.828 503080.6147 278028 0 84394.25358 1656959.528 1489400.718 515592.2233 1829347.888 1249261.165 1029019.811 484769.1374 55895.66908 664983.5273 1112434.181 1041449.843 1436526.334 2418.869171 608196.1282 488986.588 1434129.757 2735458.08 2115336.171 1120477.445 404855.0509 0 0 0 679818.44 1958857.076 1452818.042 0 749463.2137 0 0 0 920781.2389 0 0 952522.9878 0 557037.4093 1395768.553 0 0 0 537968.7259 0 2133260.538 2418309.832 1339821.591 0 2257357.643 0 973269.0563 1903285.021 0 1726144.836 0 1290291.842 806131.797 1048109.745 0 936677.5071 1269619.755 0 0 1537280.751 823237.166 967879.3894 801194.7548 191432.3045 535896.0692 115420.4471 264298.2864 270411.1854 1095912.491 820306.7822 215279.8155 640005.7884 163590.4301 0 0 1063253.477 183621.8647 1029762.08 510415.7206 0 2513038.581 0 263025.6958 0 132963.7749 128910.3592 377548.9581 575606.0374 760018.6515 142905.465 614677.4499 1248263.96 1604238.538 1007413.197 840720.2199 0 278654.7694 848018.6851 664558.5361 356859.6135 1575089.178 314386.4793 229219.5421 109315.4594 2461798.728 1640334.592 1511909.182 448846.2404 C09590;C09596;C09624;C09654;C17060;C17387 Thalmidine;()-O-Methylthalicberine;Obaberine;Rodiasine;()-Tetrandrine;Tetrandrine;Isotetrandrine;Cycleanine M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;InChIKey=WVTKBKWTSCPRNU-UHFFFAOYNA-N;NA 623.3137 24.8 3;3;3;3;3;3 623.4132_38.8 1532583.286 2573808.778 1167093.007 1075975.592 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 681576.3901 1300909.898 1675607.844 2335488.315 846875.7972 736157.0179 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 716785.1345 0 2053455.379 1297418.934 375054.3581 795321.6282 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1879839.741 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 733135.6521 804456.7583 1731432.641 951727.7905 849014.7946 1357465.841 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1265490.279 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1012003.542 844849.5589 1107190.844 833065.4917 C08596;C17024 Fucoxanthin;Mosesin 4 M+H-2H2O;M+H-H2O Multiple InChIKey=SJWWTRQNNRNTPU-BWRPRJLXSA-N;NA 623.4132 38.8 4;4 623.452_25.6 0 0 0 0 935234.1855 0 4777108.997 3289720.797 3715828.657 3047315.912 3030442.592 3690175.355 6247940.81 4079500.011 5919693.541 3552341.668 3647707.065 4748775.785 6739529.241 4001550.693 3158900.485 3627235.81 0 4454398.485 1017318.085 0 2960095.519 6705545.664 2224840.301 0 4973028.227 3223947.459 0 3372617.448 3781354.226 0 4021225.308 2953429.077 2803280.805 4141651.527 3520883.561 3896346.184 3034995.772 9599050.08 0 2557986.989 0 0 0 0 0 0 0 4989511.717 6478080.955 2957664.24 0 4857127.862 4232882.716 3286942.698 4574628.139 3044663.607 4563159.944 2608485.995 3442763.461 6066040.43 4295666.217 5226063.729 4400336.022 1552448.588 8716520.067 4577809.624 0 0 4000591.322 4280375.441 4436190.77 2517468.911 3832344.343 2377768.365 4228633.643 2963441.349 6296015.547 3923756.226 4525348.857 3705300.917 3606434.481 2181765.003 3478172.249 2793087.716 2768167.822 4176912.672 0 0 0 0 0 0 0 0 0 0 3449364.746 5053459.942 1857109.267 1544959.201 4861246.833 8367326.532 9425526.398 4077344.593 2992390.187 2203922.511 3988511.204 3578499.133 4792596.478 3076001.473 2835305.054 4737912.758 4178932.423 3908847.358 0 0 3295286.301 3436886.21 3973479.251 3228382.102 3364489.58 4219012.92 4305326.73 2987029.016 2909245.186 3123876.081 6606885.79 6664175.356 2415095.678 8536737.375 2626463.316 3098193.924 3735955.36 4370639.088 0 0 0 0 0 0 0 0 571733.911 870561.9542 4189063.811 3101906.645 2584938.46 2490547.672 4431632.755 2443813.159 0 0 4982395.64 3148380.647 3852414.905 3210702.659 0 4024309.701 6313293.009 4557758.865 5405046.577 517374.0133 0 4038582.735 3505845.734 7185454.029 3692231.501 4511071.393 3979396.98 5497993.686 3850730.663 9395948.746 4022825.978 5095343.458 4268955.291 7563946.983 3676758.031 3237352.802 2035034.219 0 1329803.098 0 0 0 0 C07941 Biperiden 2M+H Unique InChIKey=YSXKPIUOCJLQIE-UHFFFAOYSA-N 623.452 25.6 4 623.5748_23.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 769921.9421 0 0 0 0 0 0 0 0 35238.6095 0 0 0 0 0 0 0 398663.6531 0 209880.2033 112317.9912 0 0 165950.5959 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159701.54 0 0 0 1231050.479 0 0 115628.5315 0 0 0 840321.5053 0 0 135923.5508 0 911260.088 0 0 0 0 1124248.936 0 495366.0378 0 0 377799.5062 0 0 0 0 0 1869795.119 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 879149.6642 224132.4807 0 149478.0227 0 169964.8957 124737.5459 128073.0098 0 0 769490.8224 120863.9164 71365.03608 151349.6713 0 294824.4023 0 813935.8154 0 0 114915.3878 0 282187.0192 0 185617.8474 210029.9499 2765214.299 184340.9305 246709.9994 265038.1537 272885.3422 557185.886 0 137975.3538 97026.55973 164193.3331 106754.2391 141228.0882 0 0 0 0 0 0 0 0 0 0 881924.5225 2318648.599 252030.4264 0 95962.05736 361212.4958 0 0 0 0 71401.2546 87504.56429 0 644137.935 155246.795 242334.6474 133931.4998 0 0 201076.8234 109684.263 0 144329.5068 0 122637.9324 108079.6841 0 267999.1224 146996.2155 343004.8989 85348.34894 222481.5948 130709.1602 411267.6092 0 0 0 0 0 0 0 - - - - - 623.5748 23.3 4 623.6038_23.6 0 0 0 0 0 0 0 153077.9239 505950.7529 0 372902.4823 0 673103.9709 267547.3214 717086.0346 370667.6032 0 0 740802.1858 386420.5573 0 0 0 379070.16 0 0 292445.8722 712413.3963 0 0 842121.5082 592671.3608 0 0 0 0 1486527.029 0 289853.8732 273112.4394 0 0 273251.6393 0 0 0 0 0 0 0 0 0 0 0 291699.8163 0 0 510164.3239 0 155252.0906 119964.6968 525221.0199 200879.7899 0 358313.4861 432012.0057 253105.2183 279035.1018 328509.7301 0 983657.7678 1001361.339 0 0 0 448732.3541 808278.0091 0 595868.5122 0 545842.6119 0 318672.7971 414086.0438 387836.6878 114935.2488 460741.4442 0 0 222347.3214 154294.9558 877657.4476 0 0 0 0 0 0 0 0 0 0 120358.0854 361134.6389 247708.5366 58982.519 461979.2251 539990.74 467740.3845 233216.9166 271577.3281 540739.0028 0 0 0 683985.3293 562973.6822 0 611187.358 0 0 0 244774.4511 484204.3499 251550.5835 422469.53 855748.9037 84724.28787 0 437888.2206 29197.51034 0 663671.6733 287067.2688 104965.8748 0 0 0 714558.4572 141676.0679 0 0 0 0 0 0 0 0 0 0 292303.7091 140912.335 129324.3449 143886.8296 189652.702 133402.1688 0 0 245107.2185 240936.2912 95750.56488 173203.7132 0 553231.6431 199914.2355 231593.4853 306506.2651 0 0 135575.1176 172449.611 350287.8926 181432.6666 266522.2594 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472871.9255 406551.2343 308138.4038 228789.1807 215132.5 323136.7173 223634.2205 661550.8406 601518.706 444082.6165 757392.5028 390857.1097 130008.2469 280578.1254 214020.1111 229213.8375 443423.1613 0 0 0 0 0 0 0 0 0 0 295874.7214 331942.8228 307520.1205 207131.8032 334794.8457 676427.9566 696230.3818 358384.0834 325773.789 307078.9595 364812.0856 362823.8526 423276.148 376580.4707 406687.4832 384871.0726 385918.7397 311553.627 0 0 410066.8295 403858.084 439000.3008 288024.7992 420281.8849 571415.2707 442412.3791 386945.2273 161388.2443 366263.3682 390458.39 536125.2782 319127.4926 201163.2534 203737.2943 332750.5349 327647.4597 523954.9625 0 0 0 0 0 0 0 0 0 0 227180.9164 488818.7112 303568.4585 150037.5004 399152.5975 101822.5139 0 0 261178.7263 279149.2683 141159.9352 273123.01 0 388319.1076 727242.6378 455703.9841 665321.7703 0 0 535608.747 453194.9466 695219.3772 430700.0547 580388.0388 434955.5791 607969.5299 379422.2151 892662.7089 249122.8712 345177.0155 501046.9308 625589.7203 231466.3103 212086.6309 71219.98703 0 0 0 0 0 0 C12040 Telomestatin M+ACN+H Unique NA 624.1022 23.7 2 624.1798_90.4 0 0 0 0 289352.4567 197319.3839 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222045.7269 246715.5336 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1194566.011 0 274132.2042 158884.7056 0 0 0 0 0 0 208723.5367 248932.6382 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177380.5994 147429.0542 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171261.0539 158735.1697 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221652.8042 125572.3111 0 0 0 0 0 1085211.768 0 0 0 0 0 0 0 0 0 0 0 68746.64475 787655.8674 756793.4239 0 0 0 0 0 0 0 78841.60467 0 0 0 0 0 0 0 0 0 0 0 92176.23916 1884121.56 3277740.403 1992506.951 0 0 0 0 142182.4018 0 0 0 0 0 0 0 0 7934.0246 308297.4196 0 0 0 0 0 104441.6701 134416.1964 0 0 0 0 - - - - - 624.1798 90.4 4 624.1863_23.8 0 0 0 0 0 0 0 290970.7847 293423.3319 133346.3958 165350.8603 875312.3353 179604.1424 251787.596 0 0 0 117328.507 0 0 88503.75051 228545.9637 0 557441.0547 0 0 87425.81903 410911.9587 1855347.939 1486308.652 0 352179.8753 0 84908.95869 590417.0703 1719850.561 962660.3153 77302.18266 0 177985.0311 289515.4086 72514.22275 66349.4331 617843.8053 0 0 0 0 0 0 0 0 0 0 115674.9695 0 0 0 785231.412 0 1118457.451 0 984195.5086 0 315408.5972 245303.5051 510501.1844 0 420028.5655 0 638759.5443 0 0 0 0 217273.109 0 1047507.926 94159.10964 477749.1212 307487.1502 0 605342.9078 1444899.404 880603.6491 640084.8744 742786.5014 0 0 0 735630.7688 0 0 0 0 0 0 0 0 0 0 0 296321.0683 157548.5697 193125.4974 0 590458.6971 406809.9526 173777.607 1083020.37 721829.1558 235695.781 0 969184.6261 721298.9539 186115.5127 0 483275.4199 506525.6342 773906.6172 0 0 358323.9851 187927.7285 0 234878.4131 0 565933.504 280896.2878 0 0 157639.3884 606790.385 327177.9843 0 0 0 696406.9686 578748.5274 964904.957 0 0 0 0 0 0 0 0 0 0 134488.0175 176399.1361 1330658.808 86878.69134 685510.8639 99438.44277 2251262.195 1263534.834 365976.1117 233151.7083 319369.4691 1005760.8 0 0 0 1153108.453 90190.67952 0 0 238879.2241 100766.6186 480223.4217 157617.04 373715.8178 343550.7975 281075.5167 494300.6896 373613.0063 243279.6497 164258.0741 293705.9801 355987.5783 184825.958 0 135989.5618 0 0 0 0 0 0 C11655;C12049 Asperuloside tetraacetate;Neocarzinostatin chromophore M+ACN+H;M+H-2H2O Multiple NA;NA 624.1863 23.8 4;4 624.2686_23.6 0 0 0 0 0 0 0 220018.5338 319603.3264 338898.3546 296048.6311 289422.4552 604332.3674 426101.7988 430765.1845 280391.922 328052.5438 216994.2842 246799.0955 434551.9866 171616.7101 336197.7591 0 251081.5688 0 0 296002.2908 240131.9169 270085.4539 0 675180.1162 196547.5421 0 281666.1586 199122.946 0 292435.5443 199811.4996 199590.5948 234398.8227 188189.0644 210332.4432 191619.2161 253350.9085 0 0 0 0 0 0 0 0 0 0 252055.4134 298147.5926 0 696808.5667 450919.4243 220368.6864 542315.3969 98732.53112 955608.0377 0 266362.8294 725198.6474 341031.2115 0 213082.7028 0 698086.2549 383037.4807 0 0 216580.3963 288986.047 428113.011 331765.4843 162772.9233 196300.095 310117.9453 0 776867.4704 167098.8023 815469.1072 687278.2883 342200.0358 62415.57424 191220.9477 884598.8892 367179.6312 154141.6505 0 0 0 0 0 0 0 0 0 0 205686.8999 674583.749 0 0 190374.0131 848684.0399 643184.9887 1483078.911 203597.3279 209112.667 818293.1264 401240.1905 501608.051 353876.8632 164043.6733 443228.6389 282956.827 773282.9617 0 0 301917.5721 309263.4527 308885.8522 217065.992 374612.7411 216833.868 492539.2539 252516.6613 217480.9877 373580.9523 354828.6172 489015.4384 209701.8697 223595.5624 261089.7436 410010.7379 962256.9737 425986.2498 0 0 0 0 0 0 0 0 0 0 158741.7251 177266.0408 299726.5531 208134.1195 357087.4252 132992.0764 0 0 353874.3339 122327.6382 293062.4164 211081.6801 0 261897.6769 482284.552 299098.5476 539864.3305 0 0 373641.2988 405489.6234 722691.8402 334262.8779 369181.5781 326144.2928 479379.3512 241918.4865 588491.4053 229252.3339 306949.0433 292384.0908 375991.8419 367962.241 169070.1278 153773.971 0 0 0 0 0 0 C08750;C09370;C13441;C20564 Bruceantinol;Cancentrine;Dimethylaminoethyl reserpilinate dihydrochloride;Paratensiol;Fumitremorgin A M+NH4;M+NH4;M+2ACN+H;M+2Na-H Multiple NA;NA;NA;NA 624.2686 23.6 4;4;4;4 624.4412_26.2 0 0 0 2110415.184 0 0 3970868.507 6460005.548 11385481.11 9317871.175 6966987.656 8768075.343 12404703.24 8878825.503 13709738.37 7245151.532 10565944.78 7419386.929 16045081.98 7092768.587 10329969.74 7383053.118 431178.8734 14487018.98 0 0 9312572.2 14901306 4034892.205 21468867.57 12642180.25 8254773.648 353016.3667 7283858.952 12098540.55 17683013.2 11210426.09 8542059.69 4979438.727 7856398.805 7991789.918 9017396.549 6211403.463 8306594.572 0 0 0 5356253.225 0 0 0 0 0 0 10449087.37 5727193.923 293929.5884 9529274.057 12525746.98 9628035.973 10237147.82 9149260.868 8695065.152 2987124.913 9004573.705 14857912.64 14047687.86 9691125.502 16331903.57 3964685.52 23729362.21 14041738.01 0 0 6297079.723 8910151.436 8974153.172 6363429.86 7000503.148 6985751.373 13839305.55 5962202.609 11051087.92 7535455.563 9286179.747 8029707.111 7522702.997 5564903.297 6859789.317 6047159.995 9747796.144 10293369.73 0 366917.0095 1358918.82 0 0 0 0 0 0 0 6203610.109 12980394.11 3997948.44 6434393.075 13705863.61 13760921.22 15298305.65 8058797.424 9144602.886 4498936.818 8104734.106 8502296.988 19338658.14 6677032.968 6508813.96 10153486.07 8151656.09 6989198.398 0 0 5653339.106 6872311.771 10945339.67 12395823.8 12289711.74 5876184.503 8285775.285 6218186.554 5109696.235 6498677.281 11671956.36 10885853.03 7951282.801 4229603.17 5876271.537 16985030.41 16094273.45 8541417.146 0 0 0 0 0 0 0 0 0 0 7836941.052 7328196.626 5216349.105 5272259.765 7141384.423 4475231.502 22508064.47 21100297.62 9271886.593 5413042.988 7494390.376 6451771.999 0 12549152.11 23747449.51 7617181.116 9510013.763 0 0 7865812.165 6499900.226 11878279.21 6441661.62 7255725.628 7015653.652 9293523.461 12541130.87 14755439.32 7619987.8 12037519.71 7676749.483 9383561.369 6546997.702 5591423.173 3897801.828 0 0 0 0 0 0 C15756 Antibiotic TA M+H Unique NA 624.4412 26.2 2 624.5396_56.6 2278643.386 4451600.435 6635928.333 8020068.034 3932233.013 4959889.657 1368459.2 1817300.013 1652672.315 1925657.664 1918968.507 1765824.431 1666348.764 1520738.191 2284411.122 1967555.884 2050168.764 1622907.03 2397672.52 1522475.94 1676099.423 2067882.877 2451333.949 1747464.395 4912788.958 3019077.563 1427916.982 1529905.745 1913225.998 4062146.809 1668402.395 1582733.996 3662178.345 1684887.48 1889713.937 2893835.986 1574072.77 1782795.104 1770334.123 1786950.825 1789885.695 1937558.872 2065533.106 1822224.101 3718459.56 3461097.601 7241168.76 3790981.769 5072697.772 6664300.156 4914391.093 4749105.919 4883065.361 1193663.411 2021183.044 1996869.825 1909719.674 1854067.836 1813521.897 919586.5144 3526281.173 2301468.382 2632585.611 2422808.103 1544528.862 1697905.372 1379566.997 2207495.109 2174875.579 1833299.256 1958540.546 2372138.707 1069894.665 3565140.523 1830762.088 1904561.849 4012166.769 1641652.862 1731972.231 1913310.26 1709436.375 1717212.615 952341.6442 1896514.97 1846113.972 2435671.567 5111847.534 1970691.832 1690294.989 1291010.422 1945395.797 1815419.73 2821466.783 3051245.781 5145919.997 8374074.561 7118758.04 6837405.723 6030861.724 6117420.361 1094036.327 2263272.298 2056569.792 1821003.399 1693483.439 1986780.718 1554338.301 2995406.809 1576568.128 899221.9184 2634937.196 1484182.261 2542130.781 2046070.435 2284985.008 2283519.011 1984362.726 2441928.961 2469028.417 2153391.033 987554.3312 1037876.107 1335952.051 1635941.331 2890094.87 2227830.427 2088835.439 2410263.917 3026975.282 2320455.539 2340295.411 1971091.494 2603915.123 2111369.93 1569131.603 3304555.924 1611626.211 1493494.116 2274620.226 2274490.635 1113348.489 2884351.126 8954410.517 6080717.471 7170304.867 6842667.893 3973603.289 4603856.334 1011832.429 1323543.411 1795507.625 1300440.453 2165679.406 2057050.759 1860271.309 1667068.378 4178103.633 4058671.24 1909825.573 1927181.837 1599291.833 2394797.771 2371171.284 2478701.545 7143074.93 1655894.148 2176471.954 1002600.671 1112229.717 1911738.649 2392108.733 1584367.508 1159083.744 1556691.833 2012876.904 3426135.103 1673031.575 1840001.571 5804482.216 1537892.363 1466757.67 1561163.298 1693887.835 1910159.662 2222424.503 3364663.309 2720039.332 5276406.553 7972778.266 5556481.793 2201092.307 C13845 13-Di-(octadec-9Z-enoyl)-1-cyano-2-methylene-propane-13-diol M+H-H2O Unique NA 624.5396 56.6 4 624.5733_24 136647.6331 0 0 0 0 0 0 0 0 0 566617.6086 0 97090.53156 0 0 0 0 0 0 0 0 0 0 0 0 0 13964.02206 0 0 0 0 0 0 0 1452444.716 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232326.7073 0 0 0 203874.0547 0 0 0 0 0 0 0 0 0 0 0 0 196975.5952 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 437863.2899 0 0 0 0 0 271000.2228 0 0 0 0 0 0 0 0 0 0 0 198879.701 0 0 211396.9814 0 0 0 0 0 0 0 0 0 0 2577804.799 0 0 0 0 0 0 0 0 0 0 0 613414.5403 0 0 0 0 0 0 394297.6814 0 0 0 0 0 0 0 0 1957290.053 0 0 0 0 0 834789.7235 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 624.5733 24 4 624.5995_25.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320802.1618 0 0 0 0 0 0 0 0 0 99518.11772 0 0 0 0 0 0 0 0 0 0 84175.52979 0 0 0 0 0 0 284132.0244 0 0 0 0 0 0 0 0 228118.5438 0 0 0 0 0 0 0 0 0 176774.6724 0 180443.0597 0 0 0 0 105081.1511 0 0 1014884.855 0 224729.4448 0 0 48084.51558 306528.5336 260346.6019 0 0 68136.05737 532439.6102 142695.4827 0 0 0 0 0 0 0 0 0 0 0 121733.7562 0 0 0 0 273868.7337 930502.3558 206805.1811 134492.2953 0 865633.5044 845886.9924 0 267300.6467 92895.0092 0 248945.1017 0 0 0 256687.7923 0 119472.5029 0 0 0 0 185892.212 59305.51757 0 0 0 0 0 0 0 161774.3854 187510.5884 0 0 0 0 0 0 0 0 0 0 0 0 0 199210.04 0 104700.4217 0 0 0 0 0 191892.0942 0 0 416966.686 0 281380.6498 0 0 0 0 229061.5712 0 0 286973.3684 0 0 356951.496 0 0 0 0 134624.7826 0 0 0 0 0 0 0 0 - - - - - 624.5995 25.5 4 624.6299_54.7 7555331.559 6937717.521 8266906.98 8200053.287 12820633.45 11644205.54 12453592.5 12396303.71 11020915.65 11594085.08 11452122.57 11194910.29 15662944.06 11044826.83 12930182.04 11850757.89 12190985.51 14233622.12 14536773.98 12730698.48 10683219.11 15477244.11 10464823.75 12356661.17 12392006.85 11489328.57 13665823.5 11965061.1 12852564.27 9924257.684 13134509.07 12155696.92 10625814.01 13210293.65 13211719.75 10131610.32 12522162.72 11744542.46 12375211.19 12709046.51 12454268.26 12410944.7 11523603.87 11345017.3 12173166.56 13646158.15 8605144.767 8918275.758 7831645.458 6649615.232 9887221.974 8751312.64 12628968.69 11300448.65 13738477.47 12929400.37 12529058.52 13085860.29 13493847.18 12154555.95 15560879.24 13525958.6 13149506.47 16304430.03 11602284.01 11268958.01 12638998.02 11526318.97 10837297.57 11466680.69 11889416.22 11839678.33 9969960.225 9677470.809 10434725 13845525.79 14454555.78 11742845.39 12775701.3 12257490.69 14917236.91 12628966.3 12530263.15 11666720.28 12737475.09 11556282.44 12391314.78 11861678.68 12026041.87 11564383.41 12654642.43 12114536.13 10786373.17 10630358.22 6506517.706 6408995.24 6819307.928 5155257.921 7815086.096 7230068.309 10356501.22 10092223.7 13323826.03 12804966.72 11664451.43 12698204.83 12020698.31 15538622.32 14766324.45 11108965.27 12818846.45 12137366.35 13021147.11 12939991.63 12204726.28 13043732.15 15494077.28 12214345.58 12026722.24 14139211.08 10469972.98 9704862.285 13400999.28 13319410.69 12363348.43 11016620.1 14355150.28 13103845.21 11525976.81 11054454.37 12312826.02 12826814.18 12103817.88 12808500.91 11175650.89 13259129.88 12827781.01 11888892.07 13011811.97 12766023.54 10741209.31 13272814.09 7327854.446 7585754.013 6466122.939 6711596.104 7482230.146 8036217.575 10757430.18 10412425.56 14291161.94 14050585.82 12544152.58 12651745.18 13821368.87 13288194.55 12946327.76 12878365.94 12237266.16 11742944.9 12677986.07 12801187.29 12091896.87 16243788.84 16212908.95 12084930.59 12159531.01 10348586.68 10385827.61 13385117.89 14143189.89 12220046.79 11705871.95 11947406.22 12534925.39 11454414.34 11685479.5 11915235.67 13920120.88 11244857.06 14995212.62 12197165.64 12105124.29 12058165.69 11239992.69 10853178.31 10692574.73 7089786.119 7498114.601 6973118.073 9954800.826 - - - - - 624.6299 54.7 4 624.6345_49.2 0 3626912.185 0 6951171.269 11478884.98 3754793.721 6693825.434 5290389.545 4873197.02 4851031.451 4024815.646 4666251.343 5298925.082 5339260.258 5506831.112 4659177.595 5304452.681 4687210.059 5396331.767 5118159.662 3859287.99 5237210.74 3590032.728 4781055.406 3155091.888 0 4947012.285 3856496.857 4459264.161 5043197.945 5204133.891 5540537.623 3992954.93 4651368.229 4726681.727 4756054.163 5092396.143 6093846.226 4753147.12 5449424.187 5478394.396 4612870.074 4649062.166 5700493.475 3940800.76 0 2580644.377 0 2162749.977 2255953.001 0 0 11526416.37 4515292.917 5933283.058 5928665.81 5992866.685 5973611.176 5575058.905 4833823.446 6252375.277 7022295.014 5294619.166 6558780.248 4482691.9 4228975.994 4854558.814 4186179.308 4586040.176 4940221.218 5777311.355 4718785.686 0 3723112.31 5080306.418 5619782.085 5935741.441 5161643.736 5299935.414 5758700.525 6039502.779 7329904.091 5929897.83 5309062.401 5253493.592 4980277.733 5545815.201 5851768.256 5122037.44 4375949.344 6050885.201 4863429.665 3512625.201 0 2604619.752 1923574.5 1872671.601 2994146.202 2798693.579 3633678.517 3616600.114 4760854.169 5911086.066 6843057.215 3951506.31 5172814.006 6239859.672 4840848.741 8393819.066 3253608.845 3788609.62 4837164.318 7158684.787 6155372.504 4772580.684 4731324.887 6388468.313 5494957.39 5733288.591 6474357.96 4191338.057 4222196.792 3767074.787 5877008.895 5310894.483 4760911.201 6589977.543 5652673.631 5085586.56 4728030.293 4263821.9 4699914.966 5212306.357 4372362.314 4869061.09 5702796.037 5854299.358 5792175.715 3130615.897 4687229.702 0 8904982.548 1285567.262 4013569.792 1257785.429 3001992.624 2824820.331 3026988.192 4564741.813 3649351.923 5666942.099 4182502.491 3929489.265 4737559.629 5162106.209 5046183.511 5638164.151 6623564.323 6555796.778 4889108.18 6069191.729 4646344.277 10453470.86 11057965.73 6850057.407 4507946.682 3803326.229 5065060.35 5049210.344 4267592.884 4415394.411 5404692.455 4882641.238 4236199.206 3474940.411 3978750.355 5167711.82 5521371.572 6025505.529 3970941.278 4796199.147 4687762.092 5796717.975 4951341.119 5126368.778 3206213.972 4297961.774 3316310.51 3241027.182 3504961.089 4788693.796 - - - - - 624.6345 49.2 4 624.6834_24.4 0 0 0 0 0 0 0 0 543569.9858 0 353377.4168 0 781344.363 0 0 0 0 0 212768.3776 0 0 0 0 0 0 0 0 889001.3029 0 1446133.512 0 0 0 0 1485504.573 2073966.841 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1115848.387 0 0 0 0 0 0 0 0 0 1010244.818 0 132638.4985 0 0 0 0 0 0 0 0 0 186968.5986 0 0 280999.9296 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 832665.4331 0 0 0 0 0 0 227882.2246 0 0 0 0 2970474.908 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379550.4367 0 531390.4999 0 0 0 0 0 0 0 0 0 0 0 0 0 902613.9584 0 0 827728.7839 1043504.572 0 1219893.28 142048.2375 0 3170006.852 0 672935.3081 291825.6832 0 0 764860.9692 592153.2267 232257.8299 0 0 0 578943.3271 0 0 0 0 0 0 0 0 0 479825.9085 0 0 0 0 0 0 0 0 0 0 0 - - - - - 624.6834 24.4 4 624.7157_40.4 0 2170442.922 1449850.226 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76590.29101 0 0 0 0 0 0 0 0 0 226198.6232 0 0 0 0 0 0 0 0 0 1226673.711 1120548.571 2151609.655 1161546.449 1369353.565 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79982.91451 0 212130.4946 0 0 0 0 0 0 0 0 0 0 0 0 0 136613.2298 0 0 0 0 0 0 0 0 0 754151.6644 763811.3606 1943684.521 2507586.861 839922.8479 914476.0401 0 0 0 0 0 0 0 0 0 208851.8014 0 0 0 0 0 145931.7724 0 0 0 424141.2996 0 0 0 0 0 0 0 0 0 0 0 0 523195.2812 0 0 0 0 0 0 0 0 0 0 847886.9871 1180184.861 869262.8722 498085.2741 0 0 0 0 0 0 0 0 0 0 0 1023277.57 0 0 0 0 760146.2106 0 0 0 0 0 0 0 0 0 0 153047.666 0 450376.6541 401729.3913 0 784348.9042 1715674.579 0 0 0 0 0 0 341005.7481 0 946535.1543 0 - - - - - 624.7157 40.4 4 624.7355_58.6 0 0 461189.0714 1131145.535 0 0 531889.8268 635850.7579 0 581882.2439 576386.4416 814191.7949 498414.7188 627500.2714 0 0 0 526499.8211 842113.421 0 0 2123771.481 0 0 0 0 0 447693.4139 0 0 457687.3133 677904.6421 0 0 0 0 0 537090.2489 669758.6146 518035.4933 463616.1678 0 0 618042.3368 0 0 1592500.275 1734233.292 0 1852630.444 1606181.866 0 0 625417.8692 653515.6174 0 997995.9618 1280069.227 502567.9508 461366.3802 0 727505.0178 0 563030.2697 488517.5637 1500479.426 642993.5243 690277.5061 1161386.085 677143.9913 869559.7039 1618503.661 293476.0559 0 1026426.19 622823.8468 0 543018.5106 1514145.136 955988.913 459855.47 488978.0802 0 766315.874 1106620.932 720428.1934 0 0 564765.2917 606840.4251 289252.5427 614777.952 0 0 0 0 0 0 0 0 0 279188.7801 1374936.05 524171.8202 0 0 0 0 0 0 0 0 0 0 0 598996.6877 0 1764716.783 1361154.698 750447.1716 456746.0606 0 0 487377.1587 0 0 742284.0842 0 0 695965.3299 539907.9786 570864.2937 604323.6584 492752.4914 0 0 633552.8188 0 0 0 0 0 0 0 0 0 2260563.181 0 0 378827.9398 0 608456.912 583296.3656 0 0 0 0 0 523989.8274 1727669.947 0 0 0 0 0 0 0 0 0 0 0 0 0 881252.4493 682949.2833 0 1025011.452 676795.5975 0 1189957.686 712408.8411 0 0 0 0 372968.0698 831279.3871 0 0 0 0 - - - - - 624.7355 58.6 4 624.7663_23.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34570.48832 0 0 0 0 0 0 0 0 216001.6854 0 0 682254.2522 0 0 0 0 0 0 644958.6197 0 305042.7708 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 581804.5031 0 0 0 0 0 0 0 302210.2441 0 0 0 132808.8003 321074.6891 0 0 0 0 0 0 219064.0503 0 0 0 0 0 0 0 0 211792.6492 0 69362.90788 0 0 0 0 0 0 0 0 0 0 0 0 222975.1848 0 0 0 0 0 0 0 0 0 0 0 0 0 0 790618.2826 354198.0624 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183545.5134 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207111.2392 0 0 0 0 0 0 231847.4689 0 0 0 0 311126.2351 411745.1615 0 0 500812.2055 0 275473.0488 330617.5942 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 624.7663 23.9 4 624.8365_61 1394687.256 2673555.136 295742.4845 938175.6509 1416609.652 3481929.604 849059.0809 3445398.421 0 1587012.189 0 0 1638492.068 0 3183848.084 0 4455632.402 2965246.802 5059498.117 1880658.525 0 7954708.784 1182483.447 0 1831096.942 0 0 0 0 0 0 0 3040496.466 0 0 1137319.566 0 795698.6329 620372.1839 5700681.381 2309226.179 5612643.038 0 0 2251672.516 1899586.365 551050.3116 157630.2343 0 453582.8109 591459.9729 936815.7989 2956167.089 0 1946018.831 0 3235153.802 0 1070896.982 0 0 0 0 2103402.597 1657631.213 0 0 0 0 0 1903326.397 973520.4481 2945288.339 835393.6847 0 2059525.728 0 1536129.329 0 982978.2016 0 4942204.845 3892249.953 1562097.247 4317615.964 5679561.801 0 2346555.515 0 3487195.789 0 1893464.799 2738478.607 3291521.54 314568.6891 413345.6397 154330.0947 702959.275 216742.3652 1198507.605 744557.3395 231060.3021 0 0 0 0 0 0 0 0 4027742.176 0 0 0 0 0 3176417.099 3002919.001 0 0 275540.8786 2488028.407 0 646550.3808 0 0 2391044.851 0 0 3856681.978 367154.1907 4186840.899 0 0 0 0 1513487.093 1091412.764 0 0 4211539.447 2982835.071 1306132.567 634433.2047 393183.8595 1290001.159 1119472.03 613054.3584 2202636.94 1576076.735 0 0 0 0 0 0 1412732.394 7930952.62 883893.5786 0 0 0 0 0 0 2050313.278 4243217.174 3064310.005 2005381.653 2014657.763 1390179.53 2160651.781 1388192.504 234305.36 1839087.731 0 2350437.647 0 0 1555708.477 0 0 0 0 6476776.975 1453969.406 1672481.751 1276777.799 0 478723.2078 664597.3509 - - - - - 624.8365 61 4 624.8455_65.2 22484621.5 13385875.56 14081553.22 13124025.92 40941638.55 40272237.76 38545350.83 41912138.91 42612933.77 50446444.71 47146467.77 46568809.87 37801208.35 43959549.98 38780606.77 50588307.15 38568156.47 37743584.29 49441349.51 39208729.25 38064927.04 59814611.77 25182533.24 46314304.01 39955422.86 41255548.91 39636441.14 36858860.09 49638024.21 51372726.82 44724199.4 44342131.76 41892927.62 48102880.74 47391633.04 40940859.6 37645120.46 45241124.68 38010702.08 42130243.73 47094173.67 51404411.97 52497669.61 50645197.1 36699510.13 37104496.75 12877462.99 13349408.59 10265489.17 17212709.17 17580571.51 18847340.17 31589858.2 31123370.41 48495630.97 64837220.66 40223768.09 44406508.1 45037398.46 41892655.89 47070574.36 46898216.27 57462777.01 36596214.7 43883516.71 38924358.08 40700286.22 42375284.38 40330350.94 40229390.65 44312443.88 44632229.36 25307502.13 25811414.13 42514680.97 46114072.31 44673709.47 35203416.29 40488214.07 43019613.1 43115457.58 44584251.95 42619343.84 44582402.54 44241537.68 41536406.66 43542567.55 43494582.56 40984004.81 44568068.62 40217804.54 40429133.14 32898630.3 49519694.66 14281745.59 15574515.76 14354769.73 23108515.94 25306970.16 25016626.9 29259314.14 28533289.11 39774215.94 38535154.54 48364940.36 38736559.26 38869701.83 40768669.08 41250716.86 32182610.64 37611697.53 50972167.23 62798884.8 55532167.59 53924301.84 46792582.43 46820575.28 38881538.02 37749810.82 50516570.57 28820502.64 29452584.14 37370385.77 37864687.73 38018306.2 38118678.93 38400900.98 49104016.57 62568289.99 36577174.84 38644572.73 35828839.68 47926270.86 45908452.46 39611179.52 68372675.95 36086437.86 36835093.52 39845563.82 36672772.6 32119296.71 31593565.16 23844776.67 23668314.32 22341309.13 20105149.62 23417303.09 23619159.16 32429424.77 39963818.36 48304064.55 52637007.79 49068744.42 50125420.37 66321976.37 58706958.11 38269275.74 49944389.16 33667155.05 35097227.5 41032089.27 41278986.03 36850690.48 37185970.95 37436358.35 46183804.72 35924378.18 48264213.03 47083491.37 73623347.11 36831388.2 38031697.88 38447408.58 35478904.52 40021306.87 41377353.71 38838352.2 34678699.61 31094285.12 36167566.44 37660672.5 35167964.4 39873992.39 36214331.36 37563357.62 41190919.82 31610485.29 24601221.87 24215921.59 21586857.19 29794982.26 - - - - - 624.8455 65.2 4 624.9434_26.1 0 0 0 0 0 0 7909568.311 13642672.32 17219123 8896040.09 15605136.33 17336705.73 28907594.28 12503725.19 15407831.98 12718568.99 14683911.02 13885055.7 23505657.2 14201797.84 10813621.28 12830478.15 0 21441360.88 0 0 13718540.32 26736731.45 8861565.428 17785688.21 25268301.46 11202585.04 0 13993221.15 13962400.11 14356354.97 12689030.08 9747766.434 9672237.003 16587647.61 17165487.44 10178346.07 10634768.63 14160945.37 0 0 0 0 0 0 0 0 0 0 23614359.34 10366085.55 0 11706224.22 14240028.97 13650108.11 15266787.89 13441348.6 15306605.97 6390575.424 10745728.7 16956881.24 15867945.89 11773838.8 16412218.72 6653224.347 35879448.17 19152074.36 0 0 11342055.05 20101978.18 16168029.92 9398537.83 14175287.5 10995198.28 17799434.02 10707899.71 25368513.95 12934080.17 18918241.6 13567704.33 16519839.31 11872919.15 13428964.13 14273156.49 12050370.28 12799754.29 0 0 0 0 0 0 0 0 0 0 14375450.58 18686892 9119540.638 7536196.609 20702474.01 25987353.58 30763633.7 13973516.96 14376748.61 10562064.63 18041177.99 19204999.43 14018072.96 12616609.15 17235712.39 21316472.95 17397486.03 16664085.15 0 0 10519680.38 13004777.89 15585253.78 11256270.47 12049019.73 13298898.61 16605838.03 14492914.27 11894524.58 13331745.37 24384168.17 26304928.87 8948153.553 10183515.29 12275670.92 12526906.5 14932416.31 20510261.36 0 0 0 0 0 0 0 0 0 0 16724964.22 10460970.91 10011151.27 11153339.05 16218831.66 8035212.822 12328178.84 14992558.83 21484187.46 11086573.17 15042879.85 11501406.24 0 11493481.35 26941502.3 16029134.67 21842605.99 0 0 17077982.71 12838378.68 25586179.51 14356299.32 17240606.97 15254670.24 20866262.66 12477055.29 31071335.21 13133056.8 15788779.23 14840367.04 24684552.01 12408590.91 9278760.632 6667373.919 0 0 0 0 0 0 - - - - - 624.9434 26.1 4 624.9629_59.8 5538416.565 689207.3843 1032540.609 1009577.627 4516381.998 4487910.157 4237114.941 4663190.993 4793343.492 5635325.56 5438366.573 4918640.997 4753766.877 5674732.851 4414868.267 5328643.067 4399053.861 4066571.958 5660434.633 5117305.993 5092746.688 5879522.765 3352236.354 4914382.627 4584303.195 4613819.728 4213528.178 5068070.24 5738573.522 10478915.4 5296786.095 5508104.8 4560679.426 5026104.466 5612570.77 5233893.209 5961826.31 5405865.854 4854910.014 5031325.261 5337114.814 5517345.422 6516370.948 6018599.87 4630050.253 4672624.633 874421.0438 897167.8467 630291.4609 0 0 0 2324483.08 2681916.888 5519817.773 4625963.692 4488972.809 4732994.082 5233018.574 5622695.942 5109003.215 5483397.219 6507501.073 5353631.175 5353988.34 4434554.79 5194343.326 5193606.474 5670975.033 5375418.29 4946377.014 5296933.69 2325647.81 2314939.141 5460117.484 7073050.854 4826417.942 5070975.639 5771649.853 7480405.454 5440024.767 5787019.694 6340155.599 5832765.745 5822431.807 6343835.803 5903868.767 5264047.411 5230753.071 6490498.088 5099319.202 5578568.173 3862833.201 3982356.739 0 0 0 0 0 187936.1712 2508310.359 2300319.828 5920804.237 4931490.575 4838350.106 5243599.217 5623713.934 5560002.052 6727358.401 2800166.08 2046024.267 4535416.386 5800263.894 7810771.133 4725768.313 5115856.538 5240300.051 5734092.505 5765075.149 5919731.896 2243026.005 3281736.456 5829418.912 4772082.449 4991824.12 5738730.145 5343925.666 4753624.815 6378547.843 5320119.711 6225046.696 5120778.896 6018605.39 5169886.879 7096247.555 5531624.248 5901100.309 5515738 6966334.921 6226148.4 3913902.811 3610733.808 0 96472.04768 0 0 499819.5798 518502.9456 4050098.882 2619252.862 5245279.884 5370511.198 5972522.273 4198691.75 5167124.957 4690763.778 4452293.74 8191683.432 5531636.046 4954462.661 5600960.272 6217033.011 5752050.263 4630976.159 8467973.066 4648631.028 4916559.153 2601989.147 2544419.814 5208345.774 5111309.292 5289665.53 3434693.85 5348036.11 6194382.915 6901881.118 5453747.875 4578107.869 6974031.097 5483696.374 5734420.208 5399526.868 5166718.783 5422751.289 5542129.644 3970197.798 3950258.361 558964.6341 593397.3765 0 3420136.549 - - - - - 624.9629 59.8 4 625.0423_23.9 0 0 0 0 0 0 0 0 423453.0548 190438.3192 268284.4982 270194.8534 0 0 276765.3442 62474.91707 0 0 211737.6309 0 418674.6927 0 0 0 0 0 0 299223.593 0 0 422853.9702 0 0 0 0 0 731016.707 0 0 0 0 0 647693.5873 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363898.7308 380270.1272 0 0 0 692141.4039 0 0 0 0 773819.7657 434733.9956 0 0 0 0 442105.1176 0 259079.7673 145287.154 548972.4856 0 0 163639.3826 118679.6327 364910.8003 0 0 190212.0224 299165.2041 232352.9411 0 0 0 0 0 0 0 0 0 0 0 214199.2482 0 0 0 0 219404.3944 391551.7836 0 0 0 267958.8445 0 321820.2239 237305.1163 252013.0377 0 0 0 0 0 422828.1505 163147.4196 0 0 0 0 0 0 0 0 0 498631.0541 0 0 153184.631 237967.5585 140647.7002 1015715.573 0 0 0 0 0 0 0 0 0 0 0 0 269280.4329 0 119735.5284 184326.192 0 0 880978.1129 0 0 0 0 549734.699 644294.0964 0 0 0 0 0 0 484757.545 0 0 0 0 0 0 0 0 126087.7927 403400.479 0 0 0 232695.4296 0 0 0 0 0 C15249 2-(35-Dichlorophenylcarbamoyl)-12-dimethylcyclopropane-1-carboxylic acid 2M+Na Unique NA 625.0423 23.9 4 625.0968_24 0 0 0 1040699.936 0 0 0 244726.718 365709.706 1889039.776 675643.7886 163660.9371 626220.859 0 0 227414.676 1016404.617 137785.9101 0 0 0 456302.0202 0 588014.6167 0 0 210977.0909 0 0 3782388.187 503486.7811 0 0 0 1747527.931 917736.9409 420863.0551 0 0 0 0 0 467518.5716 137156.6929 0 0 1470529.547 842207.6184 0 0 0 0 0 0 2884370.675 257903.3426 0 554631.5669 411004.0323 354017.0996 0 138024.759 1233732.036 0 0 433160.553 1673056.902 0 478431.5106 1046662.572 267448.1942 0 0 0 0 1561241.101 762941.1162 0 953352.9165 0 371446.5169 0 937099.0657 324432.5663 90675.37129 241722.4686 0 255134.0656 309614.6938 575420.733 288371.5352 0 0 0 0 0 0 97603.76407 0 0 0 0 0 213381.8558 215334.6984 0 0 812923.7257 1286501.818 0 0 0 1187048.575 411600.6615 0 0 0 516035.1335 347553.7887 0 0 0 654250.169 610147.2462 339528.8563 0 372091.2541 159629.383 716552.5559 192332.0238 198334.9588 427342.676 275490.3118 666001.1329 0 3678484.924 301326.2517 308565.3475 382191.4257 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58298.98068 90498.80713 0 0 268098.4531 0 943438.3235 0 0 2336230.36 429268.3575 391370.4404 1883040.106 0 0 682457.8238 350658.4384 473738.0962 476614.0414 100134.592 586891.2253 798215.4622 0 1053802.487 0 524786.4049 251638.3437 415326.9028 0 454031.0668 0 0 0 0 0 0 0 C00357;C04256;C04257;C04501;C06376;C06882;C13719;C18055;C18060;C20348 N-Acetyl-D-glucosamine 6-phosphate;N-Acetyl-D-glucosamine 1-phosphate;N-Acetyl-D-mannosamine 6-phosphate;N-Acetylmannosamine 6-phosphate;N-Acetyl-alpha-D-glucosamine 1-phosphate;N-Acetyl-D-galactosamine 6-phosphate;Cefonicid;Nocodazole;N-Acetyl-alpha-D-hexosamine 1-phosphate;N-Acetyl-alpha-D-galactosamine 1-phosphate;Lissamine rhodamine B 2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;M+2ACN+H;2M+Na;2M+Na;2M+Na;M+2Na-H Multiple InChIKey=BRGMHAYQAZFZDJ-RTRLPJTCSA-N;InChIKey=FZLJPEPAYPUMMR-RTRLPJTCSA-N;InChIKey=BRGMHAYQAZFZDJ-UOLFYFMNSA-N;NA;NA;InChIKey=DYAIAHUQIPBDIP-AXAPSJFSSA-N;NA;NA;InChIKey=FZLJPEPAYPUMMR-UHKAZQGNNA-N;NA 625.0968 24 4;4;4;4;4;4;4;4;4;4 625.1231_70.2 0 0 438247.34 133358.7545 817354.4687 202441.8449 0 0 1040187.32 0 317470.8098 0 1318284.334 593145.5256 0 297870.1997 0 0 315467.3394 0 649883.0858 0 0 0 1049946.605 982330.9389 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 97979.28819 0 694540.6167 1732301.922 0 354910.8293 0 0 299255.856 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196041.3105 232212.2562 428979.171 0 0 0 0 0 0 0 905213.1308 0 0 0 0 0 534383.9426 0 0 0 293390.9701 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3060014.662 0 0 0 0 0 0 0 0 0 276764.8966 0 179966.8174 191610.5662 0 0 0 0 799335.3855 1665482.951 0 0 831263.935 0 0 0 0 472119.8496 0 0 0 0 527191.0769 531562.5003 1600009.83 750758.8298 0 235395.3198 433084.4324 0 0 357938.2476 208604.8647 0 0 0 407098.4892 1077703.258 1588172.826 0 958544.7747 106274.2627 0 296250.5317 0 345927.0709 119826.5567 420027.7012 1244680.956 220723.6034 0 0 0 C01294;C11461;C17772;C17773;C17774 1-Guanidino-1-deoxy-scyllo-inositol 4-phosphate;N-Amidino-scyllo-inosamine 4-phosphate;dTDP-4-amino-46-dideoxy-5-C-methyl-L-mannose;Gambiriin A1;Gambiriin A2;Gambiriin A3 2M+Na;M+ACN+Na;M+2Na-H;M+2Na-H;M+2Na-H Multiple NA;NA;NA;NA;NA 625.1231 70.2 4;4;4;4;4 625.148_23.4 0 0 0 0 0 0 0 0 0 0 0 288771.9245 410023.8131 126929.4028 246058.6828 0 0 0 0 448115.1313 0 0 0 0 0 0 0 1620015.716 0 0 45974.44413 0 0 0 1102902.997 957350.3617 152077.207 0 0 306235.2045 0 1666331.907 0 576151.28 0 0 0 0 0 0 0 0 0 0 527321.7702 0 0 0 232826.67 0 1073906.683 0 0 0 458252.2574 215231.1292 0 0 0 208681.3892 353846.8523 474250.3766 0 0 1812960.274 0 0 0 0 0 224066.3148 0 173276.2096 0 140030.7189 0 165397.1904 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222955.7061 208004.6317 236350.3975 230320.4084 284887.9111 312975.8787 345262.6105 3252263.669 166557.897 283990.8222 246360.4407 0 323151.4598 278369.0647 234307.8107 179800.1139 225046.4643 0 0 175097.2858 239465.6129 189080.0348 290970.0518 157314.2066 154316.664 239706.0613 244954.2869 202765.5913 177607.0937 239279.9696 214218.325 289419.0779 207148.8761 267616.8564 213059.1513 219541.0528 187080.1082 0 0 0 0 0 0 0 0 0 0 0 626478.6642 0 0 0 0 0 0 1356710.181 0 0 0 3518513.552 834929.2171 394826.3531 0 109511.5485 0 0 50787.39802 0 97662.86034 346471.8274 165620.3697 186633.198 0 935863.9071 226549.3315 0 63816.40034 0 132714.5053 311310.5112 64039.63823 0 0 0 0 0 0 0 C03280;C04452;C08928;C09789;C09793;C10307;C16423;C16799;C17519 Inosine-5-carboxylate;4-Nitrophenol-alpha-D-galactopyranoside;Mulberrofuran C;Naringin;Naringenin 7-O-neohesperidoside;Naringenin 7-O-alpha-L-rhamnosyl-(1-2)-beta-D-glucoside;Narirutin;Naringenin 7-O-rutinoside;Cascaroside A;Naringin chalcone;Cascaroside B;Amaroswerin 2M+H;2M+Na;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+Na Multiple NA;NA;NA;InChIKey=DFPMSGMNTNDNHN-ZPHOTFPESA-N;InChIKey=HXTFHSYLYXVTHC-UHFFFAOYNA-N;NA;NA;NA;NA 625.148 23.4 4;4;4;4;4;4;4;4;4 625.2414_23.7 0 0 0 0 0 0 0 185485.3796 0 0 109128.0373 0 0 0 0 192049.2823 0 0 722438.9054 566605.9802 0 0 0 1351286.405 0 0 0 398378.7455 286700.0511 0 1206940.42 0 0 0 0 0 490109.2295 477170.1005 185932.3259 338699.1508 0 0 0 394640.5687 0 0 0 0 0 0 0 0 0 0 307156.4608 0 0 366074.9154 402575.1619 206507.5459 0 0 0 0 263671.872 307170.2917 346731.6941 260231.968 0 400763.1036 261653.5518 272104.558 1494353.325 0 0 408284.3483 316874.8262 206582.4136 315973.708 0 588224.1442 295255.2065 297347.5927 323410.5637 382494.5892 387660.1581 248703.7492 0 287161.0788 0 206757.4055 0 0 0 0 0 0 0 0 0 0 0 24485.40429 375797.6775 0 621070.9513 273923.1389 0 417666.1622 585065.1783 194373.8207 929257.1065 0 0 0 138219.1571 402711.9215 0 607526.8653 285854.6001 0 0 0 505151.0572 713661.8968 228871.3257 1113579.169 575714.0951 67260.39583 0 0 258691.2079 79716.01954 821638.7813 0 0 0 433465.0687 0 528294.1853 0 0 0 0 0 0 0 0 0 0 0 93649.77843 682894.2037 320246.007 121342.2769 0 0 0 73718.61312 0 104648.2777 429537.5049 0 0 417695.1422 974531.9209 620239.3347 0 0 0 566784.1966 601698.5006 167227.8339 0 401448.1361 665230.6483 316665.435 1362046.972 0 329975.2411 0 220669.6059 304946.1946 228584.3922 332863.0893 0 0 0 0 0 0 C17371;C17402 PS-6;Antibiotic PS 6;Penicillin F;2-Pentenylpenicillin 2M+H;2M+H Multiple NA;NA 625.2414 23.7 4;4 625.2915_23.3 0 0 0 0 0 0 0 0 0 0 0 0 496185.7069 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144895.539 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138449.9607 472672.785 0 0 0 0 151656.0167 0 0 0 0 225756.3626 0 0 0 89099.69948 161779.5371 227306.5018 0 0 174674.0083 0 455340.4475 142981.2481 0 0 0 160777.0704 351982.0846 0 0 546641.1464 0 0 0 372687.7219 145731.9214 0 0 0 0 0 0 0 0 0 0 0 158088.173 0 0 0 0 704043.1234 454288.0013 0 0 0 143592.5926 1464225.782 251545.2317 143203.0125 0 0 230003.7609 0 0 0 0 132885.8447 0 0 0 0 120980.7864 0 0 0 146341.629 354203.8791 490652.261 0 0 0 0 220687.7704 0 0 0 0 0 0 0 0 0 0 0 247334.5394 0 0 184982.3891 0 0 0 0 0 0 0 0 0 0 0 308471.3818 0 19954.77601 0 0 252073.4296 222216.2104 0 268220.2951 131315.0104 0 237163.9819 245929.8233 925391.6037 0 177137.7939 188667.3737 0 0 0 0 0 0 0 0 C07322 Olanzapine 2M+H Unique InChIKey=KVWDHTXUZHCGIO-UHFFFAOYSA-N 625.2915 23.3 4 625.3486_65.4 2889233.501 0 1306845.587 1233680.986 2960646.291 1717050.27 3518635.589 3134288.201 2991515.441 3502155.378 2656617.096 3533039.667 2771472.578 2489656.09 2353174.979 2767159.159 2696117.456 2694546.31 3474979.935 2824892.214 1996638.893 3221324.641 1772383.542 2228600.261 2119775.02 2889225.427 2066685.762 1989136.419 2892883.472 6084752.484 2503869.41 3393207.338 2963716.923 3953243.836 2774191.972 0 2235237.764 3200295.508 2150650.225 2612454.437 1719874.296 2557015.189 3266494.247 3398147.533 2132879.454 2461674.552 1044856.491 764472.2021 1425791.767 0 0 0 2343098.493 1948436.65 3642281.321 2727308.59 2328083.809 3330699.072 3180286.521 2501839.206 3367662.009 2591207.799 3421138.196 2418953.338 3130537.938 5395558.524 2525180.57 2326039.314 2290494.668 2887167.82 2131329.179 2539226.623 1574153.106 1901017.82 2096070.086 3519003.499 2785316.316 2189709.843 2973386.73 2666885.505 2811521.514 2566659.051 2440206.96 2557265.986 2539872.081 2471228.658 2356319.579 2346534.915 2734948.045 3225847.771 2765065.094 2498821.339 1949180.749 2097543.77 579896.6631 0 0 0 571043.2988 233310.6701 1862311.068 2080598.89 2913554.608 3600010.264 2598812.997 2635026.918 2740324.409 2968981.84 3349780.592 1168962.423 3522968.479 1217746.809 2940629.665 2777202.784 2421488.436 2658446.971 3436626.71 2902004.01 3630056.577 3450754.901 1993067.331 1113609.319 2668220.502 3074264.1 2733221.218 3243041.476 3134431.193 3177525.918 2986195.021 2628483.249 2662350.764 2864190.729 2722502.964 2600609.358 3106329.838 3083004.224 2077578.891 3506580.874 2706543.209 2792055.68 2123214.991 1877697.085 587734.529 4130565.68 1219411.328 600077.2625 977349.3554 0 2555654.157 1917085.076 3603289.719 2235212.448 2451782.696 2442359.983 2556693.91 2350843.988 0 0 2566575.337 2658783.368 3555262.501 3783255.684 2455847.322 4007600.672 1642977.306 2629824.703 3400294.776 2386803.807 2174815.04 3114731.981 3339540.591 1658129.608 2149214.24 3224198.248 3466518.047 3508979.53 2896263.069 2411905.117 3187572.066 2231368.684 2597703.74 2478984.654 2414906.582 4651110.277 3156490.101 2378411.408 2104500.715 1850129.372 1258899.06 1473195.18 1703978.782 C09120;C09524;C09929;C09979;C10436;C11308;C19989;C20211 Jatrophone;Broussonin C;Garcinol;Xanthochymol;Centrolobine;Chymostatin;Taxine B;Yakuchinone A;Yakuchinone-A 2M+H;2M+H;M+Na;M+Na;2M+H;M+NH4;M+ACN+H;2M+H Multiple NA;NA;InChIKey=QDKLRKZQSOQWJQ-UHFFFAOYNA-N;InChIKey=ZLMZRAYSIVLUPA-UHFFFAOYNA-N;NA;NA;NA;NA 625.3486 65.4 4;4;4;4;4;4;4;4 625.4325_27.7 0 0 0 0 0 0 1328986.568 1983052.697 2416647.234 1795901.607 2089813.965 2532344.923 2977327.67 2437345.368 2153891.338 1753594.831 1785307.155 1655201.466 2216122.379 2033097.897 2101836.302 2457825.237 1724797.17 3879841.658 0 0 2177091.111 4300541.319 979056.8449 76763966.58 2718305.249 2519799.011 3746284.042 1858939.321 2691608.087 47406950.71 2434012.775 1452017.407 1631774.388 2590619.06 2189739.827 1793780.444 1597021.351 1792916.17 0 0 0 0 0 0 0 0 0 0 7974350.706 1351042.024 4954079.95 7193108.958 6185425.576 4200326.42 3516273.198 4460822.204 10301123.97 1729164.479 4960638.815 8279707.218 5990292.274 2787299.173 6054953.283 2041394.371 11833295.68 9413009.12 0 0 6673840.152 9345273.644 7683576.713 8918131.094 6360339.834 4039987.614 4086341.403 11990293.21 9574070.603 4984206.202 8000921.884 5547900.187 3865940.922 3244907.227 7723309.794 3149411.424 4414880.111 9075953.783 0 0 0 0 0 0 0 0 0 0 817541.5536 6328435.682 0 1352311.012 3233667.196 19104844.16 15865014.03 5549832.752 3414044.183 3349357.879 10180852.47 11635400.03 12086338.65 4835338.926 7732460.632 17456887.23 6512728.387 7247539.616 0 0 2786847.469 6188852.04 2834756.523 3571758.799 2133516.725 2754689.021 4862990.605 1692415.115 0 1980506.665 8529400.02 12166909.47 1250839.433 2584165.975 0 4244795.116 6306265.085 8322394.92 0 0 0 0 0 0 0 0 0 0 3042869.76 2611420.696 2066871.021 2044702.484 2638596.362 1966245.297 57428191.83 68153080.55 3696681.719 2478776.221 3612664.188 2737308.689 0 1912103.291 3535954.22 2664626.296 3859734.002 0 0 2603918.12 2659098.205 3782745.29 2914014.912 2805822.106 3298825.827 3470776.966 2644371.583 4649619.514 2282746.138 2462385.468 2584705.332 3003392.86 2552217.308 1596657.83 1480724.928 0 0 0 0 0 0 - - - - - 625.4325 27.7 4 625.5768_23.5 0 0 0 0 0 0 526682.1364 0 175066.6611 223578.5021 0 0 0 159736.9306 0 0 0 0 315529.3552 160417.6901 65019.02891 260282.4897 0 290268.776 0 0 236710.6061 0 0 0 608995.1389 0 0 164707.1306 76623.77817 0 0 597270.531 440283.0785 99886.37033 123105.1392 71675.95806 0 138588.8131 0 0 0 0 0 0 0 0 0 0 458808.8476 267023.455 0 0 0 94614.62694 0 479344.4832 359913.9457 0 0 134521.3772 530053.0262 487736.3585 0 439334.6221 243700.3374 0 0 0 161595.7259 0 991728.8973 79677.49876 33548.56188 121056.1407 130514.0039 0 70697.69517 188635.1956 261073.3242 0 0 0 141261.5162 60147.24889 0 536765.044 0 0 0 0 0 0 0 0 0 0 0 396502.2805 0 0 362856.7676 686687.3155 617768.8483 0 441188.5691 0 0 0 0 0 1694077.065 0 239767.8803 742698.4586 0 0 195395.503 636672.5479 0 447521.5645 389529.4402 51718.481 0 265554.4768 0 0 686991.8763 777148.5643 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 701356.3083 1842728.001 131609.2124 484082.0724 178572.6975 0 0 0 269515.5031 580923.1314 165084.5148 0 0 391449.8297 0 766495.4587 154165.8616 0 0 995767.0263 349229.5746 315938.3057 0 191670.6484 198583.9969 682124.1291 91023.76638 117449.3743 67407.02108 64433.60286 0 0 418322.7601 152193.4338 0 0 0 0 0 0 0 - - - - - 625.5768 23.5 4 625.6012_23.7 0 0 0 0 0 0 0 0 0 0 0 136148.0285 0 0 252926.0675 352220.2496 0 0 0 189761.8264 0 0 0 0 0 0 138924.599 300049.5599 179648.7263 0 269275.954 0 0 103259.907 161938.0158 2181685.847 0 0 525851.717 563129.16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 83635.23078 334298.4466 0 0 0 701640.7952 0 804237.5415 301281.0506 0 272771.2594 301926.6736 0 0 0 136270.651 345846.3465 0 0 0 0 157788.1523 0 1884104.239 1464362.578 316908.7524 44849.68147 0 88909.77811 0 194632.2607 0 1659107.069 0 565064.5865 0 759523.0045 2779324.714 0 0 0 0 0 0 0 0 0 0 0 743299.8733 0 3353165.085 0 1135086.482 0 531372.1559 116680.4094 0 263910.353 0 575203.8557 527043.9094 0 1080685.042 297972.271 0 0 0 0 0 115798.4887 0 0 69433.23279 385062.8456 0 0 0 492102.7927 0 0 0 0 170063.5279 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385198.1995 0 0 0 442812.7177 0 0 0 0 0 1481362.557 0 542333.1857 0 0 0 0 726727.8266 2040208.907 0 0 0 461865.1044 165760.7757 0 0 0 1638051.374 745271.1054 140045.928 0 0 0 0 0 0 0 - - - - - 625.6012 23.7 4 625.6382_23.6 0 0 0 0 0 0 121912.9113 911412.9137 370378.653 121975.3771 735538.6026 69079.36602 0 687950.8739 0 701287.3298 0 0 342245.0916 255361.2443 66324.15564 123666.0412 0 664757.6595 0 0 93629.461 399466.5699 176091.3693 949812.6184 155598.9266 371951.5369 0 167911.9936 97711.77848 596172.2155 451476.8212 645715.2123 46593.41664 359062.2664 330996.8627 0 0 77796.12309 0 0 0 0 0 0 0 0 0 1680747.604 336625.7726 184375.6959 0 216570.45 414643.7409 281273.0802 277487.2204 463084.3995 675294.693 122536.3744 343105.6759 170106.9802 472007.251 369853.6794 276951.0273 43766.05429 390333.6413 379827.6189 0 0 78996.55832 495256.7344 385041.5832 308888.8945 247687.2131 81899.28745 298838.9165 869458.6316 304197.1112 267996.7889 143447.5327 436056.5293 368254.0677 684729.8238 180814.402 228531.1065 207273.9448 438865.6582 0 1734737.021 0 0 0 0 0 0 0 368929.4457 307870.3793 337851.963 205882.1957 306152.763 390489.7636 658210.4571 628212.9463 0 415814.7545 215637.4293 375817.5146 288733.5015 233874.0046 193217.0458 265840.8923 535181.1244 393342.9571 289337.6151 748675.4946 607567.88 450375.5306 297564.1226 293882.4385 299525.9551 244482.5975 212502.7166 317217.3751 831351.6018 214925.4582 447256.0465 183969.8042 230134.4798 359652.3057 697043.0598 279194.5417 423185.9466 0 175573.1277 0 0 0 0 0 0 0 0 0 0 271503.3661 707021.5515 507772.6429 158301.0914 402120.9354 224615.6494 635183.461 636308.6118 406333.2217 446883.9233 303659.9947 493188.5727 0 0 0 235819.7399 139674.3891 867133.9411 0 610072.7258 387080.8003 1263581.372 0 261638.6386 344427.5297 395869.9388 153921.0571 722731.2491 1086546.21 270396.5627 1449713.529 270778.2848 192383.4864 59186.31464 197156.2036 489645.8488 0 0 0 0 0 - - - - - 625.6382 23.6 4 625.7181_23.9 0 0 0 0 0 0 0 0 0 0 0 0 119509.1245 0 0 0 0 0 253739.1445 0 0 0 0 0 0 0 0 134445.1004 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1741483.388 0 0 0 0 0 0 356090.535 0 0 0 0 102962.4369 0 0 0 0 0 0 0 0 797758.4274 271637.5009 0 0 0 676205.4933 0 384597.9475 0 0 0 0 0 565413.1386 1581996.168 0 0 0 0 391297.605 0 0 0 0 0 0 0 273312.8201 2297128.918 0 0 0 0 0 0 0 200243.9812 0 0 0 0 0 0 0 0 0 159881.0944 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160982.6513 3033939.471 0 0 0 0 378501.4436 0 0 0 0 0 0 0 0 0 0 129169.3683 0 0 138142.2389 0 0 0 0 0 0 0 0 2572473.593 1611946.341 2952058.776 0 181944.7467 0 0 0 0 408944.8212 0 146589.143 0 474882.9911 144847.847 623580.966 0 0 0 346146.6526 0 0 0 0 0 0 0 253005.5143 331673.746 - - - - - 625.7181 23.9 4 625.7702_24.9 0 0 0 0 0 211779.3745 0 0 0 0 0 0 1373089.808 0 0 0 834971.0165 0 518455.5317 0 480881.3053 0 0 0 0 0 0 1197114.599 0 4042668.052 899053.5729 0 0 0 0 3158431.739 304017.0966 0 0 0 753426.0348 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 875982.1359 0 0 517611.6607 800218.2128 0 0 0 0 1167722.732 946249.4662 0 1288142.217 0 0 0 1038032.355 501738.0509 1969504.878 2400554.179 0 0 0 0 1662067.464 0 0 0 0 0 0 0 0 0 0 0 1083528.388 550179.6898 0 0 1221793.324 0 0 887690.0197 0 217666.081 173798.6829 0 1015105.338 1199855.206 1093225.637 1256225.387 2765611.978 0 0 0 0 0 0 0 0 0 0 1524076.743 0 0 415077.0053 1530422.938 0 812038.0868 0 806225.6291 0 543569.1707 0 0 0 0 0 0 0 0 0 0 854540.0161 367300.7302 994231.1022 723548.6088 965960.9411 0 4723945.81 4511277.293 714593.6969 0 0 0 0 0 0 597168.7683 599435.8207 0 0 0 0 1000397.541 638760.1903 992215.3707 834914.4497 847031.8427 528763.6259 923880.4918 0 1854000.764 0 1022818.936 827463.0817 653536.4835 0 0 0 0 0 0 0 - - - - - 625.7702 24.9 4 625.8353_23.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1242429.255 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 725160.6242 0 246854.5208 0 0 0 0 0 0 0 0 528415.8266 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392247.4141 0 0 0 0 0 0 0 0 0 0 0 654707.0253 0 0 0 0 0 1382387.986 0 778663.7482 0 0 0 0 0 0 0 0 0 0 0 0 985511.0216 690719.5966 0 0 0 0 715540.341 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 625.8353 23.9 4 625.8467_65.5 17278644.44 12733609.7 9341603.878 8022698.202 19126960.85 18877982.02 19452040.63 20663848.12 20680353.58 22815223.88 22584283.89 20373512.19 19774383.67 22511234.71 18258745.1 22897041.66 19580227.43 18511329.17 23008811.68 18600224.1 17337567.55 26216239.9 13816197.19 19799856.43 18076859.33 18323948.29 19524254.16 18910234.47 21969078.67 28222106.46 21307334.55 19681849.81 19876728.54 21818021.1 20778312.85 18495229.44 17719084.51 21244039.66 18184215.25 18769472.55 22915920.47 22230818.64 22048331.61 22532569.23 17767834.93 17957055.28 11077939.19 7425114.574 12825032.61 11250481.29 9755509.17 9445260.711 14094769.77 14361442.3 24604154.89 20279813.5 20149507.67 21111563.25 22126452.25 20020225.64 22498600.28 21256255.83 25735135.92 18813299.42 24614885.64 20013308.41 22101007.93 19010572.03 20025426.13 20263237.05 22959146.85 22294475.82 12336015.82 12604173.74 20098557.71 22351797.32 21852694.3 16865216.47 21666118.66 19806661.91 21452295.69 22276669.93 21240741.73 22871269.76 21689348.31 23337857.74 20644235.7 20374065.07 19085242.23 21108449.27 20439076.79 18969213.35 15463616.8 15940294.02 9138986.986 8967348.186 10174627.29 9116465.256 10597638.31 9987471.729 12861304.67 12796379.28 24468962.81 20845234.92 20106784.35 20756698.26 21418926.47 23043531.18 26166148.38 22077112.89 21932288.95 17407801.53 26433934.95 19915861.02 18168751.77 20527245.42 20219948.86 21404572.14 20406543.56 21349438.36 13141181.91 12612602.77 19639596.39 20526417.77 20997030.11 20375686.13 20727398.95 19846320.53 23238927.63 20600686.8 20613920.5 19399385.2 23213167.58 20485977.18 22161123.68 20093151.46 19043693.46 21274221.02 21903963.95 19612849.02 14800520.73 15139323.9 9810200.081 10607451.23 11205674.18 11735135.86 13122611.57 13134293.83 13413481.37 13988841.44 21671590.13 18397872.41 18039663.08 18522735.92 20074398.09 20572008.7 20812184.12 18413773.87 18055608.69 18800222.3 23780338.52 24561586.8 21563419.32 24303876.52 28504850.52 19342898.88 20004231.37 13244978.63 13452965.47 22283371.8 19259129.94 23083261.05 17397226.77 19291394.38 23570017.39 24229197.3 20523792.57 23088514.9 16623940.52 18297242.55 20521139.02 18690829.05 20782198.02 19724306.53 21391016.98 16734942.89 16620362.55 12830160.97 12431897.44 11845738.73 16953025.45 - - - - - 625.8467 65.5 4 625.9304_27.6 0 0 0 0 0 0 0 541494.7586 680422.254 0 713873.5269 862515.5714 900007.387 468429.3966 0 959609.0374 417230.4172 0 775978.8749 560018.0816 669521.7929 547487.1108 1316513.453 931937.8226 0 0 720911.4368 984355.0154 0 13364436.35 605089.5 844003.7778 831011.439 0 591772.4313 14418648.69 683241.8201 0 259520.0436 709986.1064 580647.0034 1087061.315 467269.4021 0 0 0 0 0 0 0 0 0 0 0 1523382.774 156734.7564 1614746.725 1478544.954 1274217.834 608852.4006 1501484.273 327440.5013 2011609.464 0 0 1593867.439 1874431.052 542185.3419 1927375.568 866334.9955 3763161.605 1949100.598 0 0 1540699.891 1463860.384 2103458.877 4210591.116 822460.4737 3265856.025 1685964.666 700649.0734 1827636.137 0 2353859.709 1829163.053 1319998.618 0 2213697.997 0 0 2380277.956 0 0 0 0 0 0 0 0 0 0 942947.1617 1431385.386 2143673.814 353712.2571 1775206.674 3359107.353 3547183.581 1428615.229 711848.5976 1017571.021 1607086.741 1825044.571 2248588.921 817352.0519 1957989.563 2696744.095 1228989.356 1585747.149 0 0 0 2022431.045 1411369.723 0 1115634.946 1683087.366 951208.9511 791585.3142 0 1163620.53 2437083.701 2077702.392 0 983481.937 506701.4087 2339815.32 1174179.9 2043622.214 0 0 0 0 0 0 0 0 0 0 688503.041 497117.4947 606638.2969 543114.7393 1074560.03 306964.9488 13754459.72 13837796.95 814930.8579 616590.6897 793352.7043 737777.4295 0 0 1086989.616 980505.6139 1175384.255 0 0 733194.6798 879293.3953 993111.1172 689165.9599 723400.4118 1384847.973 952531.7279 732356.9914 1551563.466 0 827103.3115 663287.1559 904029.1664 761753.2833 506641.1425 291251.6186 0 0 0 0 0 0 - - - - - 625.9304 27.6 4 625.9662_60.5 0 0 0 0 0 0 0 0 0 0 0 512471.1471 0 0 0 135572.7272 99425.45605 0 0 409451.9306 0 646419.5743 0 0 0 0 0 0 941415.2973 0 141316.6292 141880.0638 0 0 0 0 107609.5267 0 0 132646.6116 0 0 162357.0422 0 0 0 0 0 0 0 0 0 0 0 273648.1873 0 0 0 296607.6931 322692.7552 0 620992.3849 3048803.374 568895.1934 0 0 0 486339.4224 436606.9871 0 0 0 0 0 0 708371.3313 216981.8602 0 0 381350.5055 253788.6077 0 361979.2175 267588.3583 268362.3504 0 355296.5387 0 282085.5875 0 0 0 0 0 0 0 0 0 0 0 0 0 373957.9509 535985.072 268493.271 260930.7764 0 204102.1654 0 0 0 283586.814 0 0 247053.2073 0 0 0 298624.2031 510410.1514 0 0 0 274291.2477 0 376116.6696 0 283258.0727 0 0 0 0 0 296183.4311 330837.6449 268432.9456 0 0 346824.0359 417516.4182 0 0 0 0 0 0 0 0 0 0 584509.5772 0 0 0 0 262350.8413 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316162.3595 342936.1002 256718.3838 0 256198.236 290116.8258 0 0 0 0 0 0 - - - - - 625.9662 60.5 4 625.9872_60.4 1356824.146 0 0 0 4509177.375 4726287.118 1433182.269 1845044.648 965300.5527 1611763.29 1301310.575 1174424.559 821566.8085 1717503.878 1846829.071 2553258.659 2528145.414 1905946.824 1986351.608 1072071.66 1971066.931 2710367.534 3042740.413 2247498.657 4884259.066 4644709.682 2099736.974 0 2158411.983 0 2606301.673 1564796.07 4931424.322 2863059.257 2902918.055 0 1169266.688 2227530.89 2176022.317 2573677.607 3484668.753 3864175.507 2379900.378 2469702.193 5538513.46 4712832.614 0 0 0 0 1653264.741 652980.5839 3739376.204 3699621.024 2363047.227 1482363.544 1503591.933 1762662.333 2138801.268 856908.4253 1876975.848 2777636.245 3052515.978 3159694.654 2114493.15 1938542.057 1405582.746 1832130.079 1131662.532 1631298.244 2549505.878 4101850.639 3596918.995 3272226.025 1674950.769 2600481.056 3614879.005 1680707.055 2076503.837 2251252.504 1731087.072 2647896.119 2341339.287 3016474.921 4035875.813 2445294.243 2007215.141 3127437.837 2244199.052 3553215.551 4248372.139 3292301.236 5886764.851 6091813.732 560195.5425 711477.4973 0 0 0 0 2386042.034 2285627.083 1365685.869 2242519.999 3854194.218 4675898.715 1668236.644 4046208.865 2113030.745 720888.8181 7286672.919 924037.0148 4272681.528 1654851.201 2124073.581 2590137.651 2432465.271 2912952.918 1677466.645 1558850.773 2064165.842 2143775.644 1473561.891 3692597.899 3261181.258 2055632.89 2014200.029 3939807.857 2234352.445 1345888.012 2570180.863 3549186.536 1593474.979 2512898.033 2676788.699 2228808.711 1920539.667 3482168.608 2174190.705 3471463.592 4524672.494 4469982.643 0 0 0 0 0 0 2462291.902 2560808.527 3964223.385 2031475.625 1557663.2 1726837.426 2189699.042 3042068.214 3491281.219 0 1182910.053 1895572.155 3385080.782 2208162.635 4503121.067 2965905.137 0 4196753.44 1673014.12 2112866.974 2216811.459 3826285.392 2952648.31 1352874.904 1251036.512 1637669.864 1886507.354 4916210.279 3174467.801 1327995.926 4794812.238 1997228.095 2000683.929 3007964.496 3219006.894 1677227.986 5090438.388 4381547.631 3744787.529 0 0 0 855225.9639 - - - - - 625.9872 60.4 4 626.1034_24.3 0 0 0 0 0 0 0 238351.8251 939805.0432 0 0 195943.6818 1257365.885 0 1295848.491 0 1154428.651 125444.9217 1226971.591 746087.2116 0 497270.0225 0 842487.0774 0 0 0 966658.5942 0 10596763.91 2315057.811 650380.2935 0 155823.6333 268534.3235 5090781.044 371105.5259 360853.144 0 319514.7924 1262163.093 0 0 0 0 0 0 0 0 0 0 0 0 0 1177659.513 429850.5757 0 1476129.294 1033398.698 1013170.285 468971.3973 1898749.187 942458.6996 0 481588.1965 1529989.894 860279.6667 877873.0642 1601189.974 274231.6148 2279274.406 1405713.665 0 0 317023.2978 1192568.288 1421251.347 1189403.579 433608.8785 779123.0266 1245611.646 0 2094098.538 1820114.898 1475002.644 1229186.097 1033270.058 0 1103663.827 1158217.232 481886.6747 1433807.609 0 0 0 0 0 0 0 0 0 0 1499559.112 1568940.742 0 0 1798431.385 2548544.209 4503115.025 1387960.03 661544.1722 0 2890269.531 644665.2333 1001965.851 1033286.451 0 628517.125 964834.5839 524861.9441 0 0 854283.0723 620355.2442 1134590.418 785970.8811 698137.8978 713106.5191 1709490.164 480391.3334 0 90009.35018 1015726.062 2576789.819 0 918915.0101 0 1411291.581 0 1215394.449 0 0 0 0 0 0 0 0 0 0 393905.8712 287186.8284 315464.4643 290955.085 378230.0919 323967.5332 1664832.196 1752117.285 506533.8092 318927.5635 333684.8461 372293.3023 0 9467627.087 15679260.3 422077.9791 311848.1142 0 0 493152.4234 272459.4566 586707.5219 451902.2386 345529.0184 439410.111 758442.0557 364750.0676 625571.2282 493913.4684 396478.0319 471852.4056 491121.3457 319131.3938 291176.2232 395807.8956 0 0 0 0 0 0 - - - - - 626.1034 24.3 4 626.234_23.7 0 0 0 0 0 0 0 0 0 0 107034.1534 0 0 0 0 0 0 0 161420.9023 321967.932 0 0 0 0 0 0 0 0 0 310531.4089 0 0 0 0 0 430663.1999 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227108.8036 0 0 110253.7595 0 456111.3446 0 0 0 0 0 0 0 0 0 96211.21802 0 0 0 0 0 310380.0995 0 0 0 234342.1929 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139767.7705 171489.9616 0 854632.0133 0 0 0 339840.3232 0 0 0 350815.2225 0 0 0 0 0 0 129095.747 70127.32924 0 0 0 0 770746.8136 0 84602.39319 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 669781.6658 512413.8467 385677.5376 0 0 0 0 0 926237.7459 1602731.526 278939.941 0 0 0 0 1731582.475 0 0 515336.938 152127.0769 255411.6057 494192.3408 0 0 0 243098.7082 0 0 0 0 0 0 0 0 0 C00413;C01661;C07544;C11230;C11618;C12427;C18377 Streptomycin;Doxorubicin;Adriamycin;Ergotamine;Epirubicin;Puromycin dihydrochloride;10-Carboxy-13-deoxycarminomycin;D 788-1;Thiamine disulfide M+2Na-H;M+2ACN+H;M+2Na-H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+ACN+Na Multiple InChIKey=UCSJYZPVAKXKNQ-HZYVHMACSA-N;InChIKey=AOJJSUZBOXZQNB-TZSSRYMLSA-N;InChIKey=XCGSFFUVFURLIX-VFGNJEKYSA-N;InChIKey=AOJJSUZBOXZQNB-VTZDEGQISA-N;NA;NA;NA 626.234 23.7 4;4;4;4;4;4;4 626.272_23.8 0 0 0 0 0 0 149024.6759 438632.4532 502175.0162 574146.3958 424614.6431 266113.6712 651363.0494 390736.0842 789110.6562 389517.9083 267073.8012 469326.7371 416986.1789 381538.9879 591860.472 545927.7124 0 876741.9962 0 0 244077.2525 1421703.639 184120.532 0 835633.9045 592674.7372 0 607581.063 441548.2842 0 368939.2588 248659.1054 275685.681 430632.4438 429702.7756 165761.3409 351991.412 349165.5016 0 0 0 0 0 0 0 0 0 0 679291.1141 289734.0843 0 306811.3127 372302.2009 695763.6798 542304.6537 350099.277 428157.0421 542587.3159 304263.9657 610119.3643 442985.4774 245994.9024 434312.045 369560.7679 820725.1413 513441.3215 0 0 366804.2249 548251.5026 558025.3638 377712.6429 353425.3128 240746.2423 608386.9182 442131.4987 498605.0706 472406.8396 655542.7962 350212.8629 560901.7452 317508.7109 725539.0862 338609.9034 445105.835 525805.2546 0 0 0 0 0 0 0 0 0 0 259078.0198 842343.112 362760.0817 118455.4523 315712.619 894520.4567 1151739.813 500386.5249 278087.9444 141310.7109 563949.604 364122.8798 860807.3633 462248.9544 445189.9731 762731.1471 1033081.284 493870.3006 0 0 341085.4992 303237.8465 984796.5932 228816.7018 718131.3657 688434.1869 367045.1398 528079.2087 158104.4729 522805.2911 547212.3945 1033215.625 309116.5288 404607.9529 168811.8089 399335.882 730389.1615 453436.0092 0 0 0 0 0 0 0 0 0 0 498614.1387 225178.0363 229443.9666 161546.2011 486747.4592 285390.3006 0 0 882660.2507 566941.9337 667970.5506 690506.6997 0 235857.2583 545384.2643 735668.8585 680262.6156 0 0 917844.6557 670519.6134 559187.9343 666224.8906 570373.811 729298.5233 633469.7346 160039.2401 1457057.598 382486.1904 323218.7372 416677.7194 660823.9795 367011.1636 348949.458 0 0 0 0 0 0 0 C02191;C11365;C18642 Protoporphyrin;Protoporphyrin IX;Porphyrinogen IX;Irinotecan carboxylate;CPT-11 carboxylate form;beta-Rhodomycin;Rhodomycin B M+ACN+Na;M+Na;M+2ACN+H Multiple InChIKey=KSFOVUSSGSKXFI-UJJXFSCMSA-N;NA;NA 626.272 23.8 4;4;4 626.3459_64.9 796523.6908 2037972.808 4608601.678 0 1506018.017 1056630.913 5500431.135 1228622.389 1534902.712 1883489.995 1723694.259 1580296.026 2166721.945 2623350.411 1462243.474 1515094.312 1854824.496 1653414.3 2238605.496 1367250.528 1479164.984 2569054.762 1635315.144 2116197.257 1451454.596 1757794.727 1387330.039 1001238.981 2097438.691 3932313.275 3262546.714 2378084.916 2144825.717 2293219.009 3381367.97 14421850.31 108184.819 1707283.701 1753442.076 1037699.297 1893669.253 1782088.145 2034256.19 2238338.331 1078027.726 1741977.395 0 0 0 0 0 0 0 0 2173823.573 2695026.874 3365857.876 3944738.367 4314403.138 3548519.311 0 2353758.179 3911081.944 3242088.723 0 0 3129896.788 2989641.947 0 3196911.205 3074457.806 4944754.856 871224.8795 0 3295532.246 2843403.406 3923397.66 2272017.462 3496162.599 3651037.285 4199997.046 3401962.298 4612646.558 3144205.288 0 3611488.027 5031091.361 3913427.498 4129733.329 0 3841850.253 2875802.868 2152780.403 1815867.418 0 0 0 0 0 0 1086878.673 2748864.082 2218163.117 1752780.489 3007074.255 2423096.965 2232400.43 2407247.634 3856907.974 1680189.168 3538802.924 5975687.979 9140158.069 2110859.796 2046615.565 2186512.576 3686872.763 2701718.924 1767436.101 2985724.129 3527528.425 0 2333100.664 3134865.667 2351975.707 928027.9083 2257684.016 2219375.739 1855514.135 1220754.851 2412832.64 2623208.164 1566231.548 2192938.649 4032012.277 2059385.219 2157291.405 1619504.436 8797239.633 2091528.645 1246075.214 848339.5847 0 0 0 0 0 0 1427155.97 1124861.863 1998063.328 1655423.394 1296071.249 1538896.345 4176101.626 1773464.477 7384047.015 15574899.56 1217281.935 1475721.688 2041422.077 1802007.001 1641511.945 1526682.174 1649036.147 1676549.013 1727286.112 1455937.981 1425628.272 1818542.747 2128935.254 1876878.722 1330060.017 1932019.061 1851414.049 2033375.685 1976933.577 2990544.727 2193455.848 1634408.673 1449806.005 1322260.209 2621556.316 1791083.371 1750393.619 1768901.825 1722799.723 0 3190724.24 0 1708420.633 C08694;C09100;C20549 Lappaconitine;Caracurine V;Lolitrem J M+ACN+H;M+ACN+H;M+H-2H2O Multiple NA;NA;NA 626.3459 64.9 4;4;4 626.4384_25.8 0 0 0 0 0 0 1361839.813 1882945.347 2320917.802 1802676.192 2660957.062 2558398.499 3359591.131 1824757.151 2676803.622 1412758.653 2000817.862 1817753.678 2584929.159 1777898.572 2245394.209 1623806.471 0 2570871.501 0 0 2022049.618 2700496.974 1202361.395 14042067.28 2930194.758 1770233.892 1664793.754 1937950.503 1876452.348 15901098.44 1910722.775 1689503.572 1563430.407 1852757.315 1999206.029 1378316.201 1506045.746 1769243.762 0 0 0 0 0 0 20007536.11 0 0 0 3311012.933 1995145.995 843109.3532 1464009.058 2994639.727 2209639.609 2165845.153 2292925.143 2993656.965 860733.9914 1308032.026 3463384.455 2809989.38 1064259.185 2796151.904 1631953.693 4875499.196 2658355.135 0 0 2599924.35 2376787.854 2702702.959 1596550.065 1822979.673 2598630.422 2165969.948 1516302.717 3660086.148 2046831.277 3158012.51 2274364.336 2697638.495 1322708.996 2252111.401 2235042.389 2655876.885 2069853.919 0 0 0 0 0 0 0 0 0 0 572830.4387 1703798.465 0 0 4309799.636 5543034.338 9163339.097 5402589.891 0 1185819.732 6015779.313 2293092.641 4970156.116 2415778.234 0 5225386.246 3854761.657 2301526.484 0 0 2746889.129 3626228.963 3133314.751 788105.4526 4839001.341 2614843.185 5927891.195 2660166.06 1327466.873 2300926.097 2839655.248 5902172.508 1564142.243 1168074.322 963076.9492 2999817.968 0 5405729.727 0 0 0 0 0 0 0 0 0 0 2516097.977 1553002.248 1601551.283 1234083.914 1837749.637 1698770.541 12005617.1 17693333.62 3053884.277 1474741.315 2536708.912 2193355.081 0 1972634.098 2289448.934 2270128.617 2660335.816 0 0 1964240.549 2119426.927 2860528.471 2305313.091 1853831.134 2575977.741 2405680.338 2116285.71 4208955.331 2351085.442 2050616.25 2480565.42 2878279.269 2022442.062 1443495.092 882193.2131 0 0 0 0 0 0 - - - - - 626.4384 25.8 4 626.5354_53.7 3996241.136 19109963.39 11555839.61 13114534.29 4311614.249 4568980.557 3047118.114 4378301.244 3341753.023 3990637.671 4731787.82 3973360.073 3579406.703 3282842.652 3986601.65 5062479.902 4523384.535 3482767.02 4240116.98 3112640.212 3724294.132 5262312.831 3061446.406 3914294.959 4612297.643 4328021.826 3134788.412 3372923.633 4377172.056 4177377.001 3896979.486 3499230.596 3363702.926 4191938.76 4114811.514 2563503.083 2374713.414 3639705.429 4023547.24 4058118.397 4287097.027 5591458.84 5033288.752 4358035.924 4367580.184 5343124.409 13783675.06 14789244.2 19873961.05 16314057.02 13490877.63 16566283.09 2609153.873 2714561.231 3734856.607 3646160.369 4147788.224 4165424.917 4204315.135 2974505.926 4592787.582 5647195.346 5356064.14 4761933.343 3379945.476 3677255.37 3229933.613 4552001.873 3752070.019 4342946.393 3907820.359 4340648.181 3144843.725 3058376.765 3823626.617 3797769.008 4782414.884 3217319.447 3694871.1 4293845.035 3540516.378 3651720.664 2772117.318 4197073.005 4028554.103 4407515.636 4019261.279 4260649.755 4212547.339 3197658.666 3793627.308 4224478.208 3766636.517 3935728.662 16728897.03 15853406.76 19050687.61 16874739.93 16219494.68 17746777.17 3011097.988 2519433.816 3716790.304 3315893.024 3872064.749 3523841.014 3504530.166 5836400.951 3473093.223 2440084.592 5589251.054 3152471.489 4316594.936 3712842.994 4063966.705 4432931.108 4017047.734 4160435.228 4487995.009 4360597.724 2963171.66 2998746.075 3105902.229 3562277.589 5188232.401 4176426.157 3925631.841 4805454.573 5697993.695 4644332.274 4157605.121 3902831.801 4903816.076 2253783.422 3917221.116 3453870.614 3465163.307 3412585.203 4604714.386 3962588.895 3245995.375 3497168.576 14229803.13 15670403.98 17954737.05 17112432.75 13561139 14984217.21 2600697.358 2912799.527 3976111.315 2904836.92 4579892.663 3893821.585 3766032.429 4249016.549 4189445.744 3244611.727 3869344.645 3616881.083 4398997.434 5346672.226 3119864.675 3605876.717 3289506.814 3655732.434 4249219.609 2813092.589 2782350.518 4574165.798 5602085.184 3261656.715 2710752.088 2945506.478 3832272.064 6921213.63 3569169.782 3661858.502 9650397.075 3642750.389 3419058.828 3277062.343 3723773.325 3915387.873 4349231.312 3120097.14 3696179.905 14978972.91 14231610.73 19530060.6 4788081.389 - - - - - 626.5354 53.7 4 626.6054_23.7 0 0 0 0 0 0 0 881627.5538 690661.9475 0 0 170800.9499 807328.4879 0 0 1314890.106 336122.0885 247472.3581 0 744228.5739 881635.1259 297310.4772 0 0 0 0 1441097.506 0 0 0 720142.4466 0 0 0 616822.5087 0 0 187496.6971 0 222798.8874 317389.4435 0 172513.7614 49021.72024 0 0 0 0 0 0 0 0 0 0 689294.7529 832985.9079 0 221686.3212 0 0 446663.8178 203169.7662 0 0 0 1079919.357 291426.5355 283714.6491 0 0 489127.654 0 0 0 0 381206.0488 626155.4815 259397.1052 903896.3389 0 361580.2616 0 1380884.083 912087.6999 1018378.438 431741.922 527921.6896 445362.6091 1118873.944 0 218063.1923 0 0 0 0 0 0 0 0 0 0 0 280180.543 0 97904.10733 303778.3604 2076855.254 603753.2772 680510.4191 0 0 122210.7512 296035.0918 371162.7126 521904.8325 243197.9438 255599.0792 322823.6744 448062.1143 408476.8076 0 0 686391.7582 1450689.681 318597.5318 0 998251.0727 1840332.006 258297.4506 346104.8306 113397.6814 566018.2986 279166.0862 1023081.872 595179.2723 0 0 1488861.329 845225.9494 524031.1218 0 0 0 0 1397058.693 0 0 0 0 0 0 0 238324.9773 629363.1259 1144580.709 613393.9744 0 0 466172.9386 430461.8488 311109.8486 296298.4069 0 0 414468.2977 0 457835.5219 0 0 595931.1105 455431.7809 754041.6078 991428.6657 0 1683848.282 801013.1091 385074.4147 2697186.959 0 336968.3324 458644.9021 714717.8535 593532.8339 0 190356.1426 0 0 0 0 0 0 - - - - - 626.6054 23.7 4 626.6191_52.3 0 0 548292.1312 773130.1292 4577566.759 1144661.02 1942499.173 4843011.12 1034452.493 1668658.107 3802104.569 1464300.673 913101.4667 2350291.425 2074795.881 3121953.996 3168257.306 1141694.704 3697883.805 3326629.534 3940127.996 3034118.952 0 2815296.282 1337772.032 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517218.5442 18710335.21 8782500.984 1634553.794 317487.5714 0 0 0 280523.7575 0 1522136.612 0 0 0 0 1208585.175 0 0 1206449.14 1393153.648 1889158.832 321926.2805 0 1905528.996 995937.5518 1404880.535 1170012.942 1106234.04 0 0 0 0 0 0 0 0 - - - - - 626.9325 26.1 4 626.9605_60.5 0 0 0 0 3854410.73 3471462.379 2479636.305 4340147.001 4063946.295 4045316.095 6545735.401 8645366.738 5417209.122 4881303.339 3110705.391 4222315.806 0 3164629.077 4512803.009 8285743.826 3872541.364 7665146.543 2562894.534 3293183.561 0 0 6263427.995 6754300.731 5204625.454 4224806.139 4693195.543 4907522.58 3308020.467 3370484.074 6339487.566 0 5115368.481 5665212.496 3429129.988 7552667.179 3889949.978 0 4764862.341 6475791.663 5518512.111 3455151.311 0 0 0 0 0 0 1828669.388 0 4726358.383 4029196.199 3496340.924 3856068.047 4251553.779 3130070.597 5745369.79 3962607.018 5650146.844 0 4787743.671 2853846.649 3992606.492 5541399.913 7449180.259 4715788.878 3389349.877 4245960.641 0 1659375.702 4914340.164 6192397.75 3219743.531 5602365.099 8844380.524 4248285.895 8150136.199 4729918.852 4210150.171 6700056.672 3943523.542 5166579.18 6028570.429 4602359.096 5290761.38 5358329.996 6559204.918 4180796.466 0 0 0 0 0 0 0 0 1870942.877 2056159.902 6675863.063 3219336.512 3430344.442 5488954.519 4726039.357 4672385.786 4780805.967 0 0 3360285.912 5197121.499 6800197.652 3301207.999 3638805.879 4318546.857 7941518.541 5692876.964 7301236.603 0 0 4832286.807 3700299.696 4196027.562 4985540.389 3999741.905 4714041.454 4837117.605 6456808.401 6609105.617 4158498.586 9416585.257 3842922.862 5997713.223 2582850.418 9477835.397 3439821.936 7605611.592 0 4034505.616 4481140.78 0 0 0 0 0 0 0 1890049.719 4852124.038 3500094.719 2964441.626 3187747.649 6453263.478 4488106.465 0 3550008.427 0 7027570.118 0 6907232.459 0 4309306.198 4340892.911 0 7487823.426 0 1354338.362 4672745.994 5765046.13 0 1894557.829 4874540.377 7089784.226 7712458.982 3690120.352 4053403.162 6313818.747 4628132.614 5646000.578 4869854.645 4527370.157 0 9894884.499 3003233.548 4118907.924 0 0 0 2441413.831 - - - - - 626.9605 60.5 4 626.9909_60.1 9878440.557 3064571.601 3388709.36 2654625.738 25341923.85 24395188.99 12929126.13 12679638.87 15647280.88 13043278.34 10965851.41 8937760.964 13315930.54 17320867.08 14126878.38 15381083.72 18165032.92 16650708.3 13144017.18 10564308.47 10745598.84 21161492.75 14503258.64 16911679.03 24394546.27 28737728.55 17446800.19 8012269.544 16444778.24 16536939.34 15988205.93 16758709.28 20415879.56 22520931.63 18111275.08 10827488.28 15330150.73 19486881.44 16062359.82 18351380.7 20043495.36 25273335.58 16359053.34 17434641.83 28044410.63 28936757.39 2706329.305 2420294.175 2400595.065 0 4110771.662 3042262.721 18614149.5 18517665.81 15940616.48 11325493.98 11598252.27 12671618.82 16968478.68 5206653.636 13034670.28 17512088.85 21689953.99 16818306.04 14054625.42 14970143.35 11485072.75 13098754.51 8892076.457 13827145.26 19916144.96 22870488.44 17622220.24 18439023.64 16930072.86 17082435.13 25311061.07 13810145.13 18171432.53 16561217.61 12554550.67 18231437.83 16970226.35 19461867.31 23125616.54 15247114.72 16098940.39 20836752.88 18549328.67 23029564.3 23935647.16 19231066.31 27813319.16 28090253.27 2808811.713 3049436.682 0 0 1941365.593 2244449.846 14799818.06 13979393.81 11254653.96 16521818.54 18442129.78 20217887.04 13366739.38 25616110.56 20830294.63 7755419.529 33375382.42 9159582.378 23796486.55 11964589.49 13410192.94 16516915.61 16608219.23 13378997.2 14798391.35 14744015.79 14148661.96 14319468.17 14749611.28 22922233.08 14481107.42 16385297.6 15082399.83 23612811.13 19573420.44 13438540.97 18521837.95 18285867.67 19052798.08 21234382.37 18408620.25 15492586.13 14372340.55 20531907.04 16525555.01 28658912.08 21342985.91 22060056.32 1348071.67 1672050.791 0 0 676076.1486 658120.2849 14292992.63 13933051.86 21556928.23 17440714.34 12119201.4 14000325.02 16971336.68 20876948.84 20702340.08 19843586.04 9898998.687 10302175.16 26091768.23 18168493.63 19265448.01 21602679.64 17089861.19 21902148.68 15773228.2 13738474.78 13946676.18 25873001.63 20685357.25 14961662.04 12746547.03 8753193.928 20109846.84 25055076.64 21188676.54 14058402.44 19280064.97 15876115.61 15069543.28 20590064.4 20095894.38 15686717.92 19723614.95 18321123.21 18019859.23 860679.8142 850440.5462 258110.27 7670296.969 C19066 Chlomethoxyfen 2M+H Unique NA 626.9909 60.1 4 627.0091_24 0 0 0 0 0 0 0 53704.15115 0 0 0 0 238971.6956 0 144391.8904 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162213.5621 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256906.597 0 379349.9334 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382094.2797 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142132.5605 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 736462.7899 0 0 0 0 0 0 0 0 C18576 Clofentezine 2M+Na Unique NA 627.0091 24 4 627.1032_25.8 0 0 0 0 0 0 1152211.842 1237477.951 1549140.024 1534798.137 1851307.26 2216850.109 1345705.59 1483477.878 1192086.362 1093088.917 1101675.555 1808354.763 1256245.637 1146281.927 1177826.359 558464.7261 0 1201751.818 0 0 1083690.597 1613561.764 1090776.543 6386085.819 1453965.297 1003869.946 573572.9944 1237879.9 1534112.862 5184098.696 1093599.837 497672.3582 640877.0289 1189512.457 854748.7486 1306966.552 1080182.339 1353259.179 0 0 0 0 0 0 0 0 0 0 2299868.38 543676.3117 0 2289860.449 1808261.949 1184652.419 610449.928 1747137.534 1138135.088 612437.3534 853669.1211 3340142.764 2380316.629 0 1360088.275 840620.023 4247281.192 2435278.67 0 0 1145030.74 2164000.022 742968.046 644884.475 1452802.78 1360962.545 2093533.845 2114781.074 1998193.451 1213197.648 2862209.426 1623872.211 2709703.46 0 1212074.334 918873.053 533136.1227 1091380.72 0 0 0 0 0 0 0 0 0 0 1213818.846 1299189.473 720269.5213 224099.6772 1469470.755 3555675.847 2804505.548 1706002.951 1055174.478 1027431.833 792516.1963 1699839.164 2226081.626 856424.5354 823918.6775 1531954.716 2054838.74 1335754.231 0 0 2125228.717 1274447.859 933026.9583 1348407.709 1577625.833 1549720.762 1365571.659 1123475.321 985022.8889 985705.1482 2350261.221 1977365.728 1008394.383 3732379.958 1107424.9 1068355.84 1184474.344 1346945.875 0 0 0 0 0 0 0 1849987.804 0 0 1043972.351 800272.1775 1095209.751 682941.0543 1538244.947 620336.8362 5720086.979 6021219.178 1341413.521 1254556.19 1204413.763 1293016.358 0 1080306.94 2160611.168 1631875.168 1815282.136 0 0 964532.072 1506187.825 2326786.178 1034111.726 1090868.685 1468402.98 1566155.119 1546001.703 2655272.252 1567953.51 1161659.781 1241892.364 1560214.633 1261885.634 1052079.795 669778.3991 0 0 0 0 0 0 C07323 Olsalazine 2M+Na Unique InChIKey=QQBDLJCYGRGAKP-FOCLMDBBSA-N 627.1032 25.8 4 627.1505_23.3 0 0 0 0 0 0 0 0 0 0 0 68473.87392 674347.5785 0 275761.4356 261830.6844 105227.507 0 0 0 0 0 0 0 0 0 478203.3284 0 0 0 0 0 0 0 0 0 0 0 0 606410.1261 341123.7413 0 0 0 0 0 0 0 0 0 0 0 0 0 212120.1505 140698.2556 0 0 0 109507.381 189185.3963 388636.2139 105824.1318 0 414730.4042 188884.6404 0 107380.9704 181362.745 97593.30248 238845.5761 694001.5975 645407.0348 0 0 90604.34596 166094.8539 216425.6398 139048.3352 101935.6855 134674.6642 91217.59072 446402.0711 600460.2615 0 0 105512.2947 387937.7094 134596.5746 122113.7064 141025.7367 0 0 0 0 0 0 0 0 0 47345.42664 297271.4057 406578.5295 138777.4593 59554.29156 302069.4649 276393.9036 0 228276.0648 0 745059.6739 150722.7355 0 222204.0822 71336.52046 124091.4989 220801.2903 359392.0286 87099.57717 192121.8551 0 0 0 0 434584.6298 99007.48282 65151.22931 179325.9667 183642.8635 76659.23021 82580.00172 74349.17179 236936.1906 642185.0721 352440.7077 0 59434.33343 0 98798.28755 266170.5984 0 0 0 0 0 0 0 0 0 0 27428.67993 0 0 213762.7627 914737.9531 302790.1309 0 0 814767.5938 180880.6771 247600.87 108650.0807 0 1155279.954 1502679.006 421892.6601 64678.6364 0 0 264508.4984 315362.9291 111761.7835 129682.869 221058.2959 99074.11436 160200.2211 147783.0543 178998.8952 88578.87251 313296.4892 196695.7973 403111.8961 109445.2216 117084.7498 61931.9265 14873.17405 20993.44278 14671.22371 0 0 0 C12667 Quercetin 3-O-beta-D-glucosyl-(1-2)-beta-D-glucoside;Baimaside;Quercetin 3-beta-D-sophoroside;Quercetin 3-O-sophoroside;QUOSP M+H Unique NA 627.1505 23.3 3 627.2659_23.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274856.035 0 0 0 0 0 0 0 0 0 0 0 102872.226 0 0 648180.956 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142496.6317 0 0 0 0 0 201062.3198 0 0 0 0 0 0 0 0 389093.3433 0 393602.5701 0 0 0 306428.3818 0 152359.8056 0 191599.3679 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 65464.53704 0 0 0 476562.2391 283233.5991 0 0 0 0 0 0 0 0 22471.52657 0 0 0 0 1078736.302 0 0 0 0 0 0 0 0 183898.6325 69037.58468 276342.9472 0 0 41653.47139 219630.9141 1247163.052 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118822.4989 0 0 0 0 0 0 0 0 0 0 0 38922.83986 0 0 0 0 1281709.647 0 0 0 232495.8505 0 0 0 0 0 178354.1107 0 0 0 0 0 0 0 0 0 C02717;C08513;C11017;C16984 N-Feruloyltyramine;trans-N-Feruloyltyramine;Acetylcaranine;Belamarine;Kresoxim-methyl;BAS 490 F;Laurolitsine 2M+H;2M+H;2M+H;2M+H Multiple InChIKey=NPNNKDMSXVRADT-WEVVVXLNSA-N;NA;NA;InChIKey=KYVJVURXKAZJRK-UHFFFAOYNA-N 627.2659 23.6 4;4;4;4 627.2913_23.8 0 0 0 0 0 0 0 0 337582.5865 226344.3612 344505.2428 256720.3592 503186.2937 233925.5162 333966.6953 190493.3384 379729.5454 166463.1324 481830.2335 283621.0903 203445.8101 314175.7707 0 380501.4569 0 0 339643.4276 175531.404 190975.7236 0 0 175225.703 0 299358.2664 863722.1593 0 0 193133.232 339794.4227 0 0 304966.1137 175550.0524 333363.2856 0 0 0 0 0 0 0 0 0 0 417972.0186 0 0 0 97475.13469 632088.1982 220894.3137 522226.0054 743445.8438 0 340232.174 1603104.503 569873.8547 0 824337.8886 0 893636.8241 181197.8213 0 0 0 332256.5972 296044.6852 1213250.453 124855.5266 184961.4464 1019223.946 508233.5754 711244.3942 168049.4823 446487.3984 1229528.576 437745.8013 0 0 526569.3633 171594.3549 536874.4352 0 0 0 0 0 0 0 0 0 0 533565.8492 415465.93 0 483808.9951 0 320092.0454 0 603806.8453 256111.092 0 0 645036.9029 0 121569.457 0 0 827574.9286 675394.4395 0 0 108043.2254 545136.5304 1389108.336 761553.6043 577100.976 0 221562.8396 0 1230884.828 256311.7363 450414.0085 706455.6934 769858.6977 863956.1805 288460.7395 0 367870.2428 31399.45417 0 0 0 0 0 0 0 0 0 0 464823.4368 106092.1669 212514.8907 154103.0761 24115.33356 459145.1464 0 0 0 176897.8421 638817.8171 245958.3214 0 0 0 119371.8862 873777.3158 0 0 579860.1612 977888.6014 309131.5128 688344.7505 242042.001 162103.232 222406.2233 220911.9602 1060851.938 409745.8328 446680.3354 160139.5182 143581.1245 0 253887.7536 268261.4222 0 0 0 0 0 0 C10302;C10719;C11700;C11978;C14243;C18166;C19934;C20201 Arnebinone;Nordihydroguaiaretic acid;NDGA;10-Deacetylbaccatin III;5-Oxoavermectin 1a aglycone;33-Dihydroxyhexestrol;44-(12-Diethylethylene)dipyrocatechol;Enterodiol;Prosolanapyrone III;4-Methoxy-2-oxo-6-(1E7E9E)-undeca-179-trien-1-yl-2H-pyran-3-carboxaldehyde;(-)-Solanapyrone A;Solanapyrone A;4-Methoxy-6-((1R2S4aR8aR)-2-methyl-124a56788a-octahydronaphthalen-1-yl)-2-oxo-2H-pyran-3-carboxaldehyde 2M+Na;2M+Na;M+2ACN+H;M+2Na-H;2M+Na;2M+Na;2M+Na;2M+Na Multiple NA;InChIKey=HCZKYJDFEPMADG-RYUDHWBXSA-N;NA;NA;NA;InChIKey=DWONJCNDULPHLV-HOTGVXAUSA-N;NA;NA 627.2913 23.8 4;4;4;4;4;4;4;4 627.3913_25.8 2567867.036 13617423.81 26692179.83 31612907.13 0 0 0 0 5357767.676 0 0 0 0 0 0 0 0 0 0 2714005.426 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22441905.8 28090515.96 15988258.39 7667557.24 40411239.42 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6240785.342 0 0 0 70602714.73 44649817.1 8713474.597 4099900.105 29295080.59 39358413.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29840897.8 57837192.64 4512062.089 20258800.93 48007204.38 46691707.75 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50697559.01 48854896.05 16777862.87 1737018.754 C08632;C08953;C10324 Papyriferic acid;Hederagenin 3-O-arabinoside;Cauloside A;Heliotrine;9-Heliotrylheliotridine M+Na;M+Na;2M+H Multiple NA;NA;NA 627.3913 25.8 4;4;4 627.4388_26.1 0 0 0 0 0 0 1560734.435 769669.6113 717446.8239 1284112.836 782408.9911 976174.1593 2007602.32 1717662.218 2010519.617 471264.1335 573766.0859 999439.0385 2100482.343 862886.9482 650582.6905 1563674.76 0 1864555.233 0 0 1830579.941 2059757.374 784978.8129 0 2770236.205 1414640.001 0 336400.6476 669441.8224 0 2065894.06 0 936441.8299 498834.514 812196.3001 457456.5911 305809.338 978636.6229 0 0 0 0 0 0 0 0 0 0 1956087.166 991769.4432 6960758.286 261398.1196 708521.5221 1599456.884 1863930.136 1535363.595 1946028.372 0 0 1531037.866 1871669.938 919055.2666 646458.9897 452846.0306 6151986.668 766832.6143 0 0 1588381.074 1800784.533 1951896.821 0 1697144.996 0 1083783.447 0 2779088.271 2746426.395 2515214.42 1102239.31 2066800.505 0 1861229.012 855965.8922 1349506.815 538513.3752 0 0 0 0 0 0 0 0 0 0 552188.8555 1591075.202 0 0 1958934.194 4500350.102 4022389.908 0 1108466.487 0 931271.4038 2278849.346 1970193.167 1775523.841 509271.476 2491990.658 930726.6298 881860.5419 0 0 0 404223.2977 1511974.39 515601.8524 0 1600141.098 2655067.753 2332565.274 1006144.508 709789.7831 3178730.245 1897734.963 739975.1093 6986819.798 141932.5589 1458215.588 1547584.621 465400.6255 0 0 0 0 0 0 0 0 0 0 1071452.951 902238.2956 938302.4158 877893.3403 1185725.035 764958.3258 4431624.005 12629466.03 1463512.961 808898.3338 1097213.16 1059083.287 0 1200634.044 1361720.137 1135863.57 1143078.776 0 0 1208696.159 1023573.877 1613640.847 1137610.028 1017352.111 1280962.818 1287679.405 1236066.305 1678051.294 1030211.332 1118058.641 981298.3459 1299575.995 987782.7974 802563.692 706402.7151 0 0 0 0 0 0 - - - - - 627.4388 26.1 4 627.5779_23.3 0 0 0 0 0 0 0 0 1122517.469 0 270597.7716 0 240601.3434 0 0 277808.7238 1380418.771 1022397.553 0 382519.1438 0 0 0 274342.1503 0 0 0 363032.8318 533531.1617 0 1587214.806 0 0 0 557195.8096 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 549530.1834 604946.6942 0 937788.1374 0 217785.0976 0 193016.0213 376934.8547 183777.3947 169391.1322 300749.7543 159949.9966 389864.9387 138991.2942 143285.2326 273960.4141 0 0 0 217704.7961 241300.0657 324414.3554 177998.536 153770.9465 0 345104.0695 233016.0622 342164.0677 245551.8788 183844.0933 425252.2484 203580.2815 136470.7912 260167.637 465684.5135 296240.1426 196208.3367 0 0 0 0 0 0 0 0 0 0 232500.1426 474022.1318 129892.7426 79067.0409 154137.18 235484.8043 405233.6794 686408.1997 182864.9121 105807.3148 147798.7734 287932.4361 306325.1914 261405.9526 0 223239.4501 111546.5267 107216.1009 0 0 196005.988 231149.5307 208710.2723 170387.1842 213291.0088 155570.2054 538433.6191 704235.5337 133275.5746 106258.1651 245548.3013 335125.3181 0 112220.3783 253939.9353 216819.2764 192585.8275 296130.156 0 0 0 0 0 0 0 0 0 0 0 0 0 188587.7764 0 1011911.431 0 0 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2715631.367 3345215.142 4928428.219 5748781.823 2039343.178 5437048.036 5094312.411 4312936.068 0 677720.6042 0 1440238.251 - - - - - 627.9833 60.4 4 628.0426_23.7 0 0 0 0 0 0 0 147438.4994 325866.8669 0 0 0 0 223314.662 0 0 139700.114 306408.471 0 0 0 0 0 0 0 0 108673.8716 557880.637 0 0 0 191366.1367 0 0 0 0 0 107169.984 0 404390.2606 285053.0971 0 0 116290.5259 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268681.1545 0 0 310049.5136 0 0 343605.4726 68523.72721 0 0 0 0 0 0 0 0 0 651091.6741 411031.6109 0 550309.7965 551918.739 0 0 684351.6145 1565507.003 0 0 0 0 0 0 224354.5255 0 0 0 0 0 0 0 0 0 0 187186.7039 318153.3566 292701.0304 0 279383.1432 512208.7325 695248.5483 265433.7785 378872.5333 0 260258.6022 181458.5933 238854.8635 510847.2371 372276.9543 0 0 0 0 0 238647.4228 459003.9214 323122.5377 211731.9287 0 2885498.658 396803.748 150282.4932 0 206271.9732 280509.009 490441.1896 322026.5472 0 259137.9164 233412.0141 307376.5581 0 0 0 0 0 0 0 0 0 0 0 155731.0409 0 0 0 0 379445.4176 0 0 272401.6487 0 0 0 0 0 368721.2666 473458.0503 0 0 0 0 0 0 0 0 0 0 0 1465862.607 0 337111.3012 103032.3967 781561.9775 0 955509.6815 0 0 0 0 0 0 0 C02894 Watasenia luciferin M+2Na-H Unique NA 628.0426 23.7 4 628.1042_24.1 0 0 0 0 0 0 0 405336.4952 658343.469 0 0 0 1077229.658 0 344758.4672 910325.2678 93216.14453 324019.2735 258176.0145 161831.3751 0 151187.0047 0 0 0 0 85891.47504 612544.2396 0 0 0 923617.6031 0 545205.8327 0 0 0 223416.4012 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1065436.66 188344.8944 3605276.493 306897.3124 0 0 0 0 698887.2845 0 798984.1325 255442.1625 464313.2155 0 350987.2022 0 1026755.22 1383156.453 0 0 187845.1297 558885.1739 154574.8869 0 330356.368 0 0 0 300319.3105 197899.6731 167370.9228 401275.5476 0 0 0 0 427819.7483 1672039.998 0 0 0 0 0 0 0 0 0 0 252369.6712 387986.4257 168939.214 0 657988.6938 1459818.221 1431122.402 0 0 0 191592.1206 0 992288.3792 609596.2284 0 407732.5922 266630.4748 400061.5631 0 0 1033357.883 0 447706.235 0 0 0 0 0 0 280455.214 1147314.277 1561429.431 224706.2987 0 630789.1742 322851.7932 0 1211369.436 0 0 0 0 0 0 0 0 0 0 435307.9596 0 0 276523.6731 310723.3444 0 0 0 859369.441 0 674256.7092 400047.8571 0 0 663524.5957 343620.639 715450.4611 0 0 533686.7435 324706.1055 0 390351.9272 419791.041 355223.3331 357904.0056 512062.2076 508775.1358 253812.6586 0 367936.4357 0 856619.9437 0 0 0 0 0 0 0 0 C16288 Pelargonidin 3-O-36-O-dimalonylglucoside M+Na Unique NA 628.1042 24.1 4 628.1776_26.5 0 0 0 0 0 0 0 0 413107.5709 0 1021039.186 0 0 0 0 670539.9567 0 0 3196659.553 0 0 0 582699.0071 0 0 0 385904.8249 0 201514.2693 0 2884385.018 624184.7348 0 316527.6495 597971.706 1146025.915 498824.6996 1643658.375 2432498.948 1285758.906 2339435.214 1257163.793 212408.5432 375596.8414 0 20690.42681 0 0 0 0 0 0 0 0 0 0 0 0 0 374774.0076 0 0 0 667628.0266 249083.9051 1108838.655 0 548918.7047 1881693.874 1907057.167 0 1288470.772 0 0 591902.6654 1155727.405 0 3475994.527 1195175.482 262622.5795 1318617.627 3874460.01 610781.3117 1788590.666 448156.6099 3256377.188 3261031.042 1189957.398 0 1975841.041 2394377.342 1506096.327 0 0 0 0 0 0 0 0 0 0 157217.798 4129204.473 1391945.338 0 490778.2362 1648841.791 1432301.648 537729.9918 418472.784 224639.4042 634986.2711 636664.9306 0 0 1141625.477 1479039.941 0 678687.9806 0 0 2685842.05 3114543.865 0 0 2960020.504 0 0 253186.1514 1423883.211 0 0 820398.8306 0 1163892.53 642824.133 0 346572.5852 141332.2958 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 523778.9068 5673970.819 1182184.639 0 575723.8669 501432.3769 1243376.214 538745.6668 0 0 477774.6922 0 0 0 1057653.889 549024.1955 0 0 0 0 1172830.516 914673.074 649365.4223 829636.7221 778650.3746 742043.3329 1040977.124 1596811.653 1462105.345 2361732.175 0 0 0 0 0 697670.2374 C02879;C12321;C12322 Protoaphin aglucone;Protoaphin aglycone;dTDP-L-epivancosamine;dTDP-beta-L-4-epi-vancosamine;dTDP-3-amino-236-trideoxy-3-methyl-beta-L-arabino-hexopyranose;dTDP-L-vancosamine;dTDP-beta-L-vancosamine M+ACN+Na;M+2ACN+H;M+2ACN+H Multiple NA;NA;NA 628.1776 26.5 4;4;4 628.1903_25.3 7421625.146 3005667.034 3047637.159 2620137.036 14130894.44 15861466.63 40222854.01 3694097.433 2447432.259 4013230.895 3966633.018 43036510.04 2415676.702 2685222.068 29698612.78 2736273.607 44691930.31 4915765.359 3508070.295 6772369.192 3766650.485 5384158.968 5679093.784 22559392.46 20029443.65 22113964.09 3338851.029 2151745.983 3619938.087 5571537.655 6265613.089 4544139.919 5066550.294 3523390.016 3557938.98 5768853.727 9673942.872 5694362.67 10658348.66 6690539.334 11534060.33 8194483.987 3036591.328 3440412.522 2875295.615 6032360.437 2400385.097 2996074.139 5356334.8 0 0 0 4703591.098 778129.5437 0 13824010.49 12123815.41 10274791.02 2093460.859 37208314.23 0 14279189.67 0 8710244.927 8912360.747 13532383.68 59972417.03 7719847.445 17683698.71 10570905.94 0 10393961.17 25636673.11 33102360.38 10490605.52 11974411.89 13019756.5 17686021.11 11864804.5 0 8902783.319 32551008.81 12170411.17 12959390.12 12890020.99 12139065.82 18322804.55 7736045.094 6082531.928 29985463.41 19582534.52 18444739.71 8551959.378 31156512.24 0 0 5238186.431 2314602.998 0 1104794.804 8358871.293 25257707.88 1816929.163 2329000.305 8805773.255 16962594.08 3775116.97 8620428.415 2396369.602 6623025.108 2801329.832 5203031.295 12431081.48 4246017.395 2761173.259 1220756.229 6608002.044 4353664.387 2521356.469 5117070.828 69172667.29 94000284.83 1041852.313 3386030.093 5476313.519 4578267.019 10698749.37 3815502.057 5594251.862 3265648.504 8288185.434 6303515.617 3420286.914 7503791.741 9302441.802 8585957.251 9693130.94 5491512.841 3637676.5 4853455.082 3466547.838 9031106.824 13784036.36 14251490.47 9848166.15 1863332.874 1008882.421 806523.19 2971454.11 12435799.92 1499790.103 18567326.77 24561537.18 3404705.007 4229879.039 4219564.298 3516644.308 3472052.117 11086873.69 26999383.36 3353539.832 6502755.079 5489419.946 2909419.052 1658617.489 9153308.202 3744859.19 44980983.31 44020822.78 4934271.106 2533495.176 2720754.526 4685961.246 47406606.62 19471068.67 6526269.404 9777271.958 836656.9985 2977760.436 18812379.79 3716795.779 24143625.3 5835527.441 7147213.564 7714879.685 4039930.805 5543651.692 6333296.592 6448813.953 6010307.706 7557835.28 - - - - - 628.1903 25.3 4 628.2429_23.8 0 0 0 0 0 0 0 0 393725.8485 0 222857.8393 0 0 0 0 20826.53867 0 0 1001623.291 267474.5647 123709.2707 0 0 0 0 0 0 0 0 0 0 0 0 0 463319.9784 0 0 0 0 0 0 0 0 283228.5564 0 0 0 0 0 0 0 300966.6058 0 0 475688.5479 0 0 0 294731.3409 0 198791.7652 0 901030.5206 0 419654.3188 0 0 0 0 213934.1159 214298.0791 387770.5302 0 0 0 342326.0638 0 0 240677.2866 183928.337 0 0 284319.6416 0 0 351649.7918 0 0 172022.0374 0 0 0 0 0 0 0 0 0 0 0 0 0 0 103107.6176 0 0 738745.616 0 0 445559.448 0 0 686372.8739 0 0 672746.2222 0 173433.3955 249243.913 0 0 0 1200120.743 207657.4758 0 0 0 0 0 0 0 0 0 962877.4119 143381.0334 259018.664 0 0 1128087.087 518938.5659 0 0 0 0 0 0 0 0 0 0 281884.9797 0 0 0 269305.6679 474142.5186 0 0 227779.1572 0 167141.3666 0 0 0 0 356809.0671 0 0 0 273713.1855 244086.9725 642655.1469 264112.8292 241856.5526 0 463637.7099 0 656422.7335 678625.013 0 312883.0579 0 0 0 0 0 0 0 0 0 0 C05554;C06802;C11831;C18069 Aerobactin;Acarbose;Divinylprotochlorophyllide;24-Divinylprotochlorophyllide;Mg-24-Divinyl-phaeoporphyrin a5-monomethylester;N1N5N10-Tricoumaroyl spermidine M+ACN+Na;M+H-H2O;M+NH4;M+2Na-H Multiple InChIKey=KDHHWXGBNUCREU-HOTGVXAUSA-N;InChIKey=XUFXOAAUWZOOIT-JMPDRRIHSA-N;NA;NA 628.2429 23.8 4;4;4;4 628.2716_25 0 0 0 0 0 0 675223.5031 0 31908.59643 189543.7459 0 0 214996.3107 258452.531 513111.9148 0 979700.0318 0 0 600359.8019 177608.7923 625727.7663 0 513945.3592 0 0 0 487165.4159 878064.1455 0 1422892.965 666940.0409 0 570194.3601 0 0 0 515898.1904 980962.7592 0 1137500.318 0 907904.1154 21741.01791 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1251519.989 0 627166.6112 1976476.101 0 0 0 1633349.339 0 587755.9404 0 548437.7137 2407597.145 0 0 0 0 0 2885649.611 0 0 0 0 0 0 347090.6287 1123235.177 0 0 0 399519.5204 379593.565 1285108.651 0 0 0 0 0 0 0 0 0 0 0 0 416887.2571 0 0 0 0 695335.237 0 0 0 0 0 0 0 0 1440097.716 1444247.853 731428.0207 0 0 613669.5625 1357197.361 0 0 2637587.719 0 1144496.447 0 221233.5939 1700614.179 1131676.729 3208471.651 0 1013204.032 0 307163.3665 0 0 0 0 0 0 0 0 0 0 0 0 95208.55218 98952.14334 0 141712.9753 194283.702 0 0 0 598263.7698 0 115921.1034 232201.8991 2882517.063 9865138.138 7906417.079 103240.757 432657.9324 0 0 141727.4922 69499.6222 314059.0085 218378.7883 1229402.83 200294.315 0 219825.6446 238862.7187 0 118509.2809 123798.97 78559.38956 274535.3723 0 130878.9985 0 0 0 227496.7083 0 0 C11900;C17907 Baccatin III;Cannabisin C M+ACN+H;M+NH4 Multiple NA;NA 628.2716 25 4;4 628.3934_26.1 2705864.425 6733530.953 0 12200502.26 0 0 3818246.078 0 0 0 0 0 5433414.31 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11564916.63 0 0 0 19542693.87 17502040.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22123436.68 20647374.53 3897549.418 3055004.818 16562206.81 23719985.74 0 0 0 0 0 0 0 0 0 0 2324767.491 0 0 0 2435769.612 0 0 0 0 0 0 0 0 780613.1322 0 0 0 0 0 0 0 1292530.336 0 0 0 0 0 0 0 0 0 0 13074669.86 13014225.56 2351067.91 7288775.944 14032304.71 16193474.94 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18241837.9 19495768.11 7161164.169 292869.1262 - - - - - 628.3934 26.1 4 628.4407_25.5 0 0 0 0 0 0 934030.2523 1148613.34 1001358.727 1253545.335 1227635.491 1745288.421 1727532.629 1381721.007 1367575.59 1131150.72 942909.9652 1350896.78 1303618.591 1474521.506 1279187.69 1104998.101 0 1961860.23 0 0 1946994.24 2323303.966 763091.4784 0 2108382.156 1191546.045 0 1046383.855 1895609.465 0 1769624.586 774125.1558 702476.6377 1303183.437 1074385.637 1107288.475 1257560.577 1783961.171 0 0 0 0 0 0 0 0 0 0 2077587.449 924899.8298 0 1535399.675 1276925.687 1356688.036 1551133.988 1329593.85 1369680.589 468790.9463 485669.3185 2414375.685 2348202.134 359129.1511 1372030.054 693047.5525 2951495.374 1500831.972 0 0 1284063.411 1915302.694 1624642.218 574157.9451 1174610.948 1095377.04 1381924.068 1248073.975 2074338.235 1894379.755 1540997.278 1492440.948 1496297.709 764772.9662 2262135.62 955992.3045 607608.495 1502377.474 0 0 0 0 0 0 0 0 0 0 1115817.328 2053036.599 978897.4947 616127.3714 1599268.794 2687289.946 4120242.46 1217614.939 358990.627 451643.4779 1518248.61 1050137.27 2054137.1 420617.4248 813831.1685 1147426.445 1227858.097 1457697.493 0 0 1738829.662 1927895.409 1631116.016 780334.8776 944185.8568 1730090.017 1690082.428 1309858.888 1303671.514 1483226.089 3451831.933 2550565.308 479364.6623 1689580.977 391356.9692 1545070.799 2422477.669 1354965.129 0 0 0 0 0 0 0 0 0 0 984794.1435 725184.4597 894179.1981 800864.9395 1474606.751 838768.8006 2326721.464 5596994.604 1288711.713 795795.7366 1172788.681 856935.7128 0 1252528.683 2600423.397 1954525.956 1993015.866 0 0 1222703.797 1267474.466 2529848.519 1324703.879 1197915.386 1557734.582 1479790.35 1270805.097 3163098.799 1243329.914 1688698.829 1048061.454 1845141.226 1869206.558 662797.4468 615594.4904 0 0 0 0 0 0 C15756 Antibiotic TA M_[+5] Unique NA 628.4407 25.5 2 628.4816_55.5 0 2052970.259 0 2117334.774 0 0 1532130.209 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 651944.6141 0 0 2351199.65 1525189.479 1271815.053 2921657.071 0 3900272.053 0 0 0 0 0 0 0 0 740397.2111 0 0 0 0 0 0 0 0 0 0 1345909.187 0 0 0 0 0 0 1368610.859 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2635876.879 2779111.898 1613376.635 1919792.015 4329551.951 0 0 5018093.301 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 559957.9784 0 0 1993728.148 0 0 0 0 0 0 1926782.352 0 0 0 0 0 0 1390169.432 1798897.225 2478503.894 3103986.153 2459317.792 2889914.699 0 0 0 0 0 0 0 0 0 0 0 0 585406.101 0 0 0 0 0 0 0 0 0 1270427.824 0 0 0 0 0 0 0 0 0 0 0 0 2851128.589 0 0 0 1808492.096 3439908.04 3241610.287 0 C16785 PM-toxin B M+ACN+H Unique NA 628.4816 55.5 4 628.5337_56.2 0 2055913.976 925833.618 993994.6535 0 932552.9115 183776.9117 525296.9804 389822.5196 784619.1487 1166008.805 254546.3912 322790.0403 675692.1528 621387.9918 760258.2615 369137.0451 1283995.118 405950.3748 909305.2208 519003.4306 425849.8266 860614.6128 1171939.69 0 1865800.724 0 1213623.497 1408654.349 0 0 478959.3702 719478.1344 301407.5691 411531.7174 83228.34193 0 723112.8369 183070.6694 1036971.051 353552.1436 1720995.842 405861.7962 0 0 0 1979852.302 2198798.166 1369057.655 1120309.806 881216.8291 2043957.717 707595.3364 556093.3706 1094448.084 520562.9384 1605037.958 1944934.988 457436.1638 0 3429486.006 541795.3686 908987.822 772438.2739 992625.6316 526420.9368 424167.6603 911356.5828 1098491.198 506471.6086 0 636484.4118 717895.6701 803059.1909 1225947.446 505342.6019 689065.0273 476002.6894 473438.3032 483883.9228 909381.8697 1767520.402 0 681880.7186 745477.0504 0 540624.2723 517137.1846 704919.224 530399.7277 520873.5061 543869.2228 0 567092.8664 1525641.964 941054.1865 1155382.567 2719670.634 1224906.441 0 238413.8845 208056.0024 206064.385 373747.7332 955086.6618 407296.1667 364070.037 1315157.678 385616.9043 0 486396.497 485309.0869 456789.3451 382897.7468 433707.0751 697662.6825 815970.2791 1246120.423 1059518.08 1426396.477 1709757.02 1059598.613 863480.6946 791413.5333 526609.5859 499961.5049 1278356.923 462728.7795 747299.8511 523411.4451 516299.6402 1260976.072 552674.7494 709438.8819 825968.6327 927688.4829 871747.372 1233533.41 523166.8938 485408.8048 249677.5803 726268.0173 1033798.029 1071158.301 2490277.294 1125827.506 844420.967 1933308.039 0 224145.0002 487031.5694 561276.5138 412458.6113 408946.1867 382989.3765 984193.3553 0 353142.8198 1205461.275 699868.014 376149.047 505379.5388 1665021.281 656060.1666 2374018.135 2401662.781 662126.5916 218641.765 246284.8704 289842.3255 1773699.581 530632.5544 0 349643.4927 688301.8208 852846.4717 480177.7573 0 2154663.019 443652.6631 538432.4637 819552.785 1097665.318 340550.2113 948336.0378 539309.9921 292597.0249 1981790.516 2138916.239 1169116.464 1073467.417 - - - - - 628.5337 56.2 4 628.6206_51.3 6382635.193 7544322.235 6891214.594 7189901.239 9204279.707 9656118.293 10744756.16 11813698.83 10121784.5 9678764.315 10074156.03 11435221.93 10553246.06 10787445.86 12110611.19 14471430.15 10018366.76 11395347.45 13251531.8 12425572.11 10611133.87 10094244.04 9894358.728 15589657.01 10166700.02 9193493.831 10328223 10365299.31 12264451.41 14257207.74 12607131.96 11971963.02 10879245.51 13073798.94 12701366.13 10222729.07 11195825.79 11863597.43 12459662.35 11479284.02 10349810.28 9646372.974 11459105.86 11274600.48 9403264.235 10476100.95 7508654.296 7888831.24 6229832.504 6550075.13 7292777.848 7869021.129 10330466.23 10384545.8 12181705.42 12623797.33 10856250.74 11223752.52 12217924.22 11539084.32 14694558.54 14913071.87 12223483.29 15814699.37 10439690.06 11203006.99 10137661.75 10103800.72 12028822.46 10435952.79 11188640.56 10413206.45 9470404.083 8547847.212 11557231.56 11672402.19 11553672.26 11163715.44 11108323.07 10791410.67 10784637.98 10717153.67 10399735.72 10780368.9 12763289.72 12364914.98 13146512.2 9924285.568 10558724.43 9192855.116 10851486.11 10520328.92 10898377.64 9915601.224 6252827.343 5674407.361 5789507.494 6223076.619 6356146.561 7373067.485 9171072.006 8617220.138 11543075.71 11764177.14 13687661.23 11806680.04 11913274.57 13290796.51 12399880.91 11970870.64 10997985.94 11311866 11981630.89 10603927.82 15104677.02 10749663.92 11221633.59 10189493.62 12317389.04 14553492.9 9758876.777 10072367.93 14051638.89 11044616.99 10551624.96 11889693.67 12504679.74 11004887.4 10685799.03 11559785.12 11057293.81 10516113.43 12109871.11 11086883.48 9684009.909 10115489.15 11157314.86 10590192.49 10571824.23 10193671.72 9567161.576 10208932.38 5662725.852 6656820.382 5964723.892 6801499.744 7685189.815 6638034.028 9860488.633 8339040.461 10475171.94 11601483.66 10482317.1 11085116.82 11319403.17 11431911.06 11161236.18 10947003.18 10574577.3 10897670.69 10357003.43 9921953.444 10161579.54 15436342.83 15713543.22 10488863.27 12598174.71 9528472.007 9431878.339 10570638.89 12128292.02 10862214.84 10499837.75 11266379.84 10512245.27 11917269.27 12099267.72 11009257.54 13833688.36 11291037.51 11136715.54 15974182.98 13090674.3 10935870.74 10251741.08 9869995.444 10020091.58 7154529.742 8087612.815 6947750.274 9443633.05 - - - - - 628.6206 51.3 4 628.6391_24.3 0 0 0 0 0 0 0 0 74107.1427 0 116545.7639 0 134985.7259 94453.44823 85433.17363 0 0 0 0 0 229107.3038 302999.579 0 0 0 0 130181.4073 235852.2652 0 60240.63956 0 0 0 0 132404.0541 0 0 0 0 0 1545822.025 0 0 0 0 0 0 0 0 0 0 0 0 0 178378.3729 0 0 129160.4035 235394.8843 486913.1974 318962.7725 0 534146.0976 180755.7575 192907.3565 493165.1864 649083.2991 0 0 229767.7809 416516.7194 1037648.908 0 0 0 0 422556.7589 490317.7019 546889.4325 237480.9688 0 252446.1195 379636.4574 720397.529 437099.0546 422520.738 484427.7498 134875.9932 0 3990776.146 0 300375.1643 0 0 0 0 0 0 0 0 0 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2207897.554 2724153.49 2902791.72 3868167.472 0 1834767.075 1357476.159 0 3800136.717 0 0 0 3923337.521 2993789.227 2180694.587 0 4451736.933 4225354.807 2964249.14 0 3020881.104 0 0 5608743.621 0 0 2558554.005 2910578.599 1104097.406 0 0 3151767.412 3747467.255 4111265.94 3726070.128 5446645.381 4731479.563 4567437.665 3282408.73 0 1213789.759 1596090.169 0 0 0 3126608.839 2716928.754 1981012.131 0 2496947.937 2260726.582 2582073.946 3302010.576 0 2339275.071 1150259.109 3952169.106 3220401.67 0 1862237.323 1712184.151 3692653.501 3064728.161 0 3119268.575 4611876.558 3731065.769 3290743.275 2158224.512 0 3836197.268 0 0 4241307.085 0 2774324 3938056.572 3715929.329 2861146.715 5985662.207 0 4238744.069 4102985.331 0 0 1476197.022 0 C18398 Dichlofenthion 2M+H Unique NA 628.9486 65.4 4 628.9781_63.7 0 0 0 0 0 7309370.911 0 0 0 0 1901027.436 0 0 0 3203670.09 0 0 3903448.601 0 0 0 5123198.501 0 0 8535496.817 6614624.995 0 0 3980054.852 0 0 0 3755017.998 5696504.627 3895929.825 1606332.994 1854103.912 4994017.66 0 4384508.999 3263923.799 0 4336397.741 0 0 0 0 0 0 0 0 0 7137984.783 4989842.376 0 1581021.182 0 3620865.6 4876377.284 0 0 2922742.464 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 750485.4024 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5270319.028 0 1006573.571 0 0 0 0 0 0 0 0 0 0 0 0 0 565630.2171 0 0 4365680.556 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2625437.267 C15143 (2-Butylbenzofuran-3-yl)(4-hydroxy-35-diiodophenyl)ketone M+2ACN+H Unique NA 628.9781 63.7 4 628.9865_59.9 8009871.357 1952136.212 3079997.263 3521004.844 10565520.27 10398609.1 5857843.184 5838802.486 6574785.437 5569593.773 5311495.626 4332402.588 6310553.256 7042751.303 6728540.019 7091683.058 7996547.159 7565632.906 6279092.181 5346809.355 4877726.887 9510664.157 6874540.615 7245451.691 10871192.68 11009548.95 6782420.955 4298527.144 7515041.554 7820844.198 7562230.156 6982114.548 9261502.589 9972541.907 8219972.934 5845138.763 6482428.154 8813008.003 6821158.26 8277681.933 8886367.997 11422212.4 7582597.477 7639375.807 20687370.56 11013050.31 3077003.515 1805039.589 1857275.231 0 514066.0811 463552.452 9012140.016 9075725.336 7728513.771 4743228.013 4925478.252 6078199.229 7691169.464 2435455.246 10473453.49 8415479.699 11096473.16 8334187.193 7549736.825 6866372.391 4553257.045 5658773.981 4297744.194 5663777.317 10044391.38 11554230.36 8685898.518 8585176.973 7740344.859 7786016.391 11881006.86 5689334.421 7468995.588 7754286.353 6667229.544 8533256.078 8196736.218 8784472.184 10653961.66 6068726.567 7367380.572 10124983.71 9196078.579 10712724.11 11191325.02 9710774.807 13680718.85 13363696.07 379844.8145 513969.4364 0 0 0 0 7001789.373 6818689.366 5296989.419 7961326.176 9161361.687 10286293.92 6229601.537 12134904.87 8678357.335 5193861.476 15801728.24 2783410.516 10955414.97 4775751.363 5889865.139 7755730.014 8022096.373 5722838.834 6264962.118 6558741.124 6630746.17 6900634.967 7021544.697 11339190.74 6842871.92 7346487.373 7602769.173 11427614.74 9153761.617 5815399.461 8944754.489 8588342.787 9507991.585 9385445.337 8982728.38 7503215.718 6088451.123 9969061.48 7431048.886 14944549.92 10771150.36 10457941.33 0 0 0 0 531563.7259 1141686.748 5874856.517 6050023.557 8682923.352 6651896.695 5357767.86 6069054 9440572.921 9017650.251 9217200.479 8826778.389 4883073.442 5118623.354 10922746.03 7608464.284 15685608.74 11910262.07 11485403.78 8437141.111 7887203.684 6049387.97 6068132.861 10806958.12 8980430.364 6634823.674 5807051.713 5227381.731 8325827.798 10929128.3 9465976.118 6639097.763 12536790.14 7307246.92 6961939.194 8446307.681 9409529.891 5698534.06 8725114.324 8208498.213 8518505.094 614192.8948 595128.6757 608059.331 3513449.82 - - - - - 628.9865 59.9 4 629.0365_24.4 0 0 0 0 0 0 0 0 0 0 0 0 0 542085.8386 0 0 0 0 331945.7062 0 0 0 0 1056451.101 0 0 0 213231.6983 139330.9603 1091938.685 0 0 0 0 283417.3659 811157.3806 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208002.7995 472252.2383 0 0 0 422829.3823 0 0 0 0 0 0 0 0 0 0 0 0 225814.6142 0 0 0 992173.7472 649795.0172 531355.2503 0 715711.737 0 218904.812 1269103.043 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1007633.356 0 0 207457.4504 0 0 0 0 0 0 1244517.71 711410.6787 0 0 0 0 0 0 0 220804.3003 0 0 193263.3811 0 0 0 0 654214.4793 0 0 0 0 200048.5106 0 0 0 0 0 0 0 0 0 0 0 523043.579 0 0 0 333260.4238 1455784.203 1586521.737 0 0 0 0 0 0 250086.1872 0 263996.852 0 0 0 0 0 0 0 0 0 336451.9489 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 629.0365 24.4 4 629.1059_23.7 0 0 0 0 0 0 0 158011.9488 214145.4642 291993.9064 0 0 736170.0404 304627.7026 538471.3553 611042.8488 577406.0562 0 377737.1612 0 205082.4987 381481.9573 0 550920.7064 0 0 0 1481780.602 729166.7128 0 829573.3595 422521.0101 0 227185.5289 415277.3448 0 0 629658.5376 447619.5278 452009.5327 1005534.761 28589.42017 98634.57362 117452.174 0 0 0 0 0 0 0 0 0 0 1428455.442 162461.7174 0 0 1463717.218 486767.0951 391525.7075 136591.7021 1383978.047 0 0 1149144.988 391637.3844 307466.5438 743993.2021 224870.9841 728873.684 317930.585 0 0 0 831539.3202 422462.9517 62746.89542 277695.5522 307581.3986 514072.1139 0 820990.8403 334917.7415 1289571.058 1392548.119 864666.5225 0 191056.469 203478.035 57984.73525 723563.1263 0 0 0 0 0 0 0 0 0 0 0 633714.1385 102316.222 282251.0978 1011199.869 964441.2168 2681252.238 2174850.044 604989.2625 85374.27831 943858.3527 289395.553 0 713857.9001 0 687881.9452 801974.8624 412848.0167 0 0 436736.1935 319275.9185 665345.4657 0 369857.1951 186602.9054 747160.8194 406998.0483 0 822345.0004 666848.6497 696074.3184 0 417111.4028 0 755528.047 460924.9266 491270.2277 0 0 0 0 0 0 0 0 0 0 392592.9052 332989.0075 0 407261.7556 383020.0942 292944.7962 0 0 418877.1759 344605.403 386557.5612 374721.0899 0 400293.2024 472238.0879 0 479152.1098 0 0 417985.7388 0 472850.3668 360514.8212 411773.4727 502947.3619 0 494248.3527 605924.0772 406705.5522 453632.1718 389924.12 639910.4331 416581.8208 354722.3084 256619.8501 0 0 0 0 0 0 C00003;C01222;C05344;C11583;C14830 NAD;NAD;Nicotinamide adenine dinucleotide;DPN;Diphosphopyridine nucleotide;Nadide;beta-NAD;GDP-4-dehydro-6-deoxy-D-mannose;GDP-4-dehydro-6-deoxy-D-talose;GDP-4-oxo-6-deoxy-D-mannose;GDP-4-dehydro-D-rhamnose;GDP-4-keto-6-deoxy-D-mannose;GDP-4-dehydro-alpha-D-rhamnose;GDP-4-dehydro-6-deoxy-alpha-D-mannose;GDP-4-dehydro-6-deoxy-L-mannose;GDP-4-oxo-6-deoxy-L-mannose;GDP-4-oxo-L-rhamnose;4-Glutathionyl cyclophosphamide;GDP-4-keto-6-L-deoxygalactose M+H-2H2O;M+ACN+H;M+ACN+H;M+ACN+Na;M+ACN+H Multiple InChIKey=BAWFJGJZGIEFAR-NNYOXOHSSA-O;InChIKey=PNHLMHWWFOPQLK-BKUUWRAGSA-N;NA;InChIKey=CXEDBYAXQXFDHD-UHFFFAOYNA-N;NA 629.1059 23.7 4;4;4;4;4 629.1529_23.2 0 0 902551.8249 595120.4445 0 0 0 61082.39811 0 0 0 0 69690.23405 38282.11956 49876.72616 21641.54017 0 216954.6207 43522.49525 161203.8873 0 481369.6241 0 0 0 0 0 62878.5315 0 0 135672.5636 0 0 1344938.242 203151.2416 0 0 0 576620.4767 0 61394.80835 0 0 189870.7792 0 0 1471918.509 284726.2557 0 0 0 0 0 0 269295.1858 84436.39729 0 516723.1748 0 70839.52649 0 83876.43818 69779.42584 188710.09 63607.41354 245150.4798 312565.7359 78333.34139 0 40759.58609 157233.575 496715.8521 0 0 306277.4116 0 529183.7883 108299.4622 157256.0066 59085.09287 136842.4228 0 178377.4319 0 0 25536.83992 26246.34302 25322.49355 0 77054.18651 171416.9906 224142.0432 0 0 155915.3726 0 0 0 0 0 0 0 230286.2361 92602.13416 84484.16984 98832.71708 98291.46454 266183.5547 0 0 1413216.324 0 0 0 107287.6255 353661.3345 0 229277.0514 102464.1345 183061.7458 0 0 0 119916.0277 1497445.353 558814.1724 560733.6829 242733.397 0 648985.0336 65938.64987 44731.35369 272803.8065 263806.8217 0 106798.2739 0 0 24073.13639 216600.0436 0 0 0 0 0 0 57032.95 0 0 0 82165.75315 77164.28202 0 741543.3012 76368.41207 185918.8191 0 0 65900.2931 84289.79415 57828.9373 263598.2843 0 81103.02855 98056.16154 112356.0035 114970.0995 0 0 289462.0627 1833957.537 81505.54018 86155.66442 0 0 111198.8119 76776.67387 141500.4278 93924.02166 280976.4602 265077.8373 264748.3175 128291.7092 54889.78089 37926.43842 0 0 0 0 0 0 C06900 Chlorambucil 2M+Na Unique InChIKey=JCKYGMPEJWAADB-UHFFFAOYSA-N 629.1529 23.2 4 629.1532_79.6 0 0 264274.9054 1191396.935 298202.2013 0 0 0 0 401202.2454 0 0 416201.9366 46348.40975 0 384623.3104 0 0 38877.60052 121661.0074 360284.2693 827048.1263 0 0 0 0 178654.6212 0 617870.8027 0 100338.3967 0 0 513550.1749 126686.359 0 219558.422 429709.1121 0 0 134255.0231 337188.3817 293324.0894 108831.3475 673493.9908 0 1385070.05 1989291.066 2371783.268 0 0 0 0 0 0 0 0 0 0 755227.6339 0 149618.1715 277527.9423 411296.2258 330362.2611 172497.3768 0 972230.5857 0 1060989.5 159212.6419 0 0 0 655155.5894 612071.3152 100490.7083 491581.5111 339066.8032 319534.0761 670325.7101 80953.62946 342026.5216 1071080.067 98427.98965 777844.3756 402036.8384 259695.6526 25758.77072 787177.7423 0 751403.2817 0 0 527981.8044 0 0 0 0 0 0 0 233932.8395 156597.2625 417094.4605 204136.2165 572111.4242 2112372.314 0 0 316195.0644 646407.8352 262873.4688 555632.8987 449571.9477 207692.4215 220742.4021 356611.5539 513176.2834 284938.7277 0 0 492907.2553 240019.3977 435663.079 432877.4054 468153.3627 420928.2274 1331009.599 459532.1858 445760.1176 262533.2954 415444.3228 231174.2822 888082.0082 391074.3249 492977.0266 370598.4203 220060.2274 215865.569 451575.9692 0 0 0 0 0 1070653.686 0 0 0 99821.31684 0 0 177057.5092 299708.5173 168900.4566 1314320.756 0 345956.9913 480165.0227 293002.6864 619389.09 0 185105.3155 308646.0286 181950.6618 168779.5215 0 0 398155.7138 286904.3785 217769.0421 0 0 0 1176621.94 393141.6261 426188.0891 1057329.092 141839.3089 181241.2356 212519.3781 366393.0814 404696.7013 398775.675 0 0 438734.1731 0 0 0 C06889;C06900 Ceftazidime;Chlorambucil M+2ACN+H;2M+Na Multiple InChIKey=ORFOPKXBNMVMKC-DWVKKRMSSA-N;InChIKey=JCKYGMPEJWAADB-UHFFFAOYSA-N 629.1532 79.6 4;4 629.1934_24.9 4361145.613 825403.0044 0 0 5710911.708 6133998.002 28124536.77 743294.299 555064.9953 669782.5489 1549407.013 31266964.42 0 668831.4974 12935619.79 707249.9594 21157025.81 2110997.263 961229.397 1964362.167 1110444.415 1196372.162 2214612.248 9761444.39 9493386.504 9512807.807 0 0 695900.0524 0 2582834.792 1022776.132 0 873758.2823 1155575.397 0 3593800.656 725212.4524 1871281.845 1722350.847 2080940.151 1059570.038 1442180.81 687622.9913 829525.2166 2376213.593 0 523878.9483 1077570.562 0 0 0 4795451.51 3001750.789 0 10409776.45 8370243.183 5579953.844 856302.8439 23613561.34 0 8185922.079 0 0 4876428.33 0 31527541.42 8490251.314 0 2576886.394 0 1355033.625 16437534.34 19994643.91 3311610.947 7438555.642 9131882.087 2316051.117 0 0 0 3024365.71 0 0 0 0 0 0 2446074.93 4788918.65 5192382.77 6620386.018 6175660.318 19180934.3 0 0 1294486.208 1607468.176 0 0 4239047.39 13137107.28 450344.8148 0 189695.2586 5288788.338 1017430.814 1920799.924 0 2453590.462 334394.7778 2077009.088 9056798.474 836840.6645 0 0 1059230.229 1147454.868 623660.8854 2035704.059 36166263.06 49183424.82 475427.5673 3320422.507 2625290.446 1400635.559 1621188.61 2164730.12 1491317.73 597541.6779 1502315.221 2499687.746 2140307.073 2464536.67 3549313.532 2433368.567 2856017.76 3181561.82 1464043.757 1975376.436 1817578.401 4617094.377 6772685.649 8771367.34 4671102.953 300908.8449 0 0 1132439.549 5843556.152 0 8776675.528 12025757.14 1360761.207 1719018.46 1301667.138 659764.0162 0 7896667.039 12899831.67 1075761.625 1472759.742 2944335.511 723050.9491 254138.7969 2600320.559 1261124.843 22952563.65 22383563.82 512229.4294 600687.4625 0 1685003.596 24499364.08 9772389.188 1760202.942 3509692.652 0 886489.9867 8943173.617 537881.5992 10197316.46 762211.4589 775613.9876 1223319.846 1647910.366 2554520.328 1164963.937 1713920.801 3004472.817 2874188.597 C03516;C07825;C08639;C09358;C12767;C16306;C16315;C17372;C17377;C17397;C18971;C19965;C20469 Magnesium protoporphyrin;Magnesium protoporphyrin IX;Mg-protoporphyrin IX;Flumazenil;Cyanin;Cyanidin 35-di-O-glucoside;Cyanidin 35-O-diglucoside;Cyanidin 35-di-O-beta-D-glucoside;Chlorochrymorin;Dibenzthion;Sulbentine;Cyanidin 3-O-sophoroside;Tulipanin;Delphinidin 3-O-rutinoside;Epithienamycin A;N-Acetylthienamycin;Epithienamycin C;Crotoxyphos;Crotoxyfos;beta-D-4-Deoxy-delta4-GlcA-(1-4)-beta-D-Glc-(1-4)-alpha-L-Rha-(1-3)-beta-D-Glc;Cyanidin 37-di-O-beta-D-glucoside M+2Na-H;2M+Na;M+NH4;2M+H;2M+H;M+NH4;M+NH4;2M+H;2M+H;2M+H;2M+H;M+H-H2O;M+NH4 Multiple NA;InChIKey=OFBIFZUFASYYRE-UHFFFAOYSA-N;NA;NA;NA;NA;InChIKey=PLKUTZNSKRWCCA-LTSKFBHWSA-O;NA;NA;NA;NA;NA;NA 629.1934 24.9 4;4;4;4;4;4;4;4;4;4;4;4;4 629.2456_77 7668967.568 0 0 0 778769.0087 662772.3285 55317.64767 1256669.092 1906423.874 1195812.024 2029630.396 7531174.915 5565607.617 832729.7997 865712.0879 3650563.978 2429009.889 497338.4586 1435582.757 1558325.375 1177546.339 1320792.012 2960688.745 1808686.167 823939.382 873832.0193 3653209.144 1577904.111 2695081.135 2952065.177 2449468.379 806372.9095 2623814.146 2855198.364 1646680.301 2731794.522 4124366.242 8747334.509 1487703.771 1907929.951 3241850.296 4069256.698 513487.0439 2409915.191 833407.1318 0 0 0 0 0 0 0 0 0 2476374.813 0 451731.7436 0 3782857.592 4403591.724 0 1144158.94 3633667.965 949778.3393 1835062.886 896700.8628 0 2598204.088 1280357.129 3206950.818 2686750.355 0 0 0 1760413.407 2431203.494 626147.1248 986539.4351 571512.2072 1732257.444 1241292.323 0 1656565.85 7050897.966 1653518.327 11602129.73 1019395.361 1933326.422 0 1602113.763 932865.7619 948603.9628 0 0 0 0 0 0 0 0 0 0 686178.2058 931712.5325 6918188.579 1183608.85 3285420.487 1107982.398 1733428.334 858827.4683 7089117.537 1349120.314 505875.9644 1004146.519 808655.559 349521.6919 1466224.371 2161866.277 1699948.68 1858919.848 796391.7643 0 2383494.807 2050603.127 6950624.376 1581644.729 2113096.185 493539.4642 7042965.521 8566478.342 1229582.055 2094905.283 4031563.586 1116746.035 8438286.095 966693.8681 1483064.737 1572388.01 612584.9791 0 0 0 0 0 0 0 0 0 0 0 275397.3282 0 0 0 1196095.179 822074.135 992988.0679 8103321.283 1041470.942 3974176.749 3801560.251 4121986.005 0 1549684.583 1642846.971 2540085.684 3323194.819 0 0 1158850.307 2208829.814 5728423.432 0 1128335.019 5370329.901 5778610.803 1406061.899 2107646.596 4199206.075 1130175.549 4418346.049 2536370.724 878408.5486 885440.8827 4500167.015 0 0 0 0 0 696281.2882 C20572 alpha-15-L-Arabinotetraose M+2ACN+H Unique NA 629.2456 77 4 629.2715_26.6 0 3060189.236 0 0 0 0 0 113577.6439 307072.7592 229343.1333 0 0 1051560.663 309350.8994 228647.0661 440617.939 107606.6308 0 526073.0335 246218.8887 0 0 0 1814425.526 0 0 152480.2765 681104.5971 0 0 624584.7584 0 0 413496.5294 361555.3826 0 380648.9535 0 106758.9116 194316.0284 0 0 0 0 0 0 0 0 2251786.409 661732.3409 0 4555183.971 0 0 236054.2067 192107.498 0 410331.2204 290984.1595 522534.276 200871.3628 368438.9236 844493.1546 0 254933.1143 982492.1801 609771.0766 233856.3292 499028.6953 343813.4445 383735.8908 595822.3963 0 0 340848.0083 531052.9485 321386.2042 323578.8418 305094.0127 175223.7369 714213.6226 115358.1361 325371.4382 611741.2884 554859.5539 0 318812.4976 220605.101 383370.903 247925.7084 264686.6022 1025648.383 0 0 0 0 0 0 0 0 0 0 0 645447.2987 284856.5281 279829.0748 386639.5006 495346.2342 850169.3014 832268.1179 2117268.88 395296.8825 752763.4998 115837.6019 142857.1919 477290.2881 105163.1787 668001.6151 1807340.016 414829.1331 0 0 521022.3731 0 657618.5372 0 189981.0016 411134.8755 440790.0911 0 76320.00053 0 935502.2227 877106.3825 309151.9237 491033.8586 460486.4274 682962.3094 2255193.578 1150927.084 0 0 0 0 0 228197.0856 0 0 0 0 237657.4073 233480.277 167997.0699 200054.8791 306552.1708 298387.4759 0 0 0 0 468016.8375 337288.5554 2110319.316 3330785.109 398304.6959 0 253292.8717 0 0 409878.336 0 0 248774.2097 420964.4319 570121.4266 678927.6601 333442.0946 1630806.398 294365.2359 242469.9745 363584.4022 0 422197.9147 249205.1454 0 0 299557.7701 0 0 0 0 C09179 Resiniferatoxin;RTX M+H Unique NA 629.2715 26.6 3 629.3008_22.9 0 0 0 0 0 0 471836.0933 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1839116.409 0 0 0 0 0 0 0 0 0 0 0 0 0 0 32420.09485 30417.72708 0 180976.3793 32370.61037 0 16909.63487 14543.14709 0 0 41953.25909 1221359.565 1869425.953 0 374166.2946 307461.6146 991734.2714 126958.622 41804.80567 250051.2486 0 439110.3794 0 0 138518.3118 0 0 157905.7049 66593.60435 362973.2575 140083.3069 0 199512.6005 132145.7247 31146.35672 17396.29712 45720.11849 283390.5356 57966.35664 68504.01672 0 0 0 910793.6738 0 3105360.71 0 0 93982.45404 217653.6541 0 166467.8463 90147.86131 103099.6969 227517.527 0 0 0 95905.79492 93827.13608 139543.9648 101799.8617 93639.75587 215679.5918 0 244429.9705 0 97423.49577 0 228655.7369 0 96556.63235 127617.8584 128236.765 0 0 93253.16921 93741.59294 0 173660.0401 0 0 0 109207.1616 742043.8678 99725.27634 0 127388.4293 0 0 0 0 0 0 352631.5357 534417.6036 64951.73346 130438.6481 360187.5049 21884.67612 0 122538.7705 0 0 0 0 0 0 0 41476.36541 66518.36755 0 116852.3895 11826.74218 15660.70356 261585.7727 0 0 0 0 0 0 81081.62638 0 0 21932.06859 0 0 0 600515.7916 0 0 43148.69365 0 0 0 3091981.738 C18098 Primary fluorescent chlorophyll catabolite M+H Unique NA 629.3008 22.9 3 629.4363_24.4 0 588092.2371 0 0 0 0 290706.1306 714660.6564 659566.4356 475993.0675 514686.956 650023.5715 711986.8345 749033.2065 661195.7927 698217.4201 617266.6093 716627.459 615973.1013 554813.242 429200.2865 587913.836 0 677136.7521 0 0 417612.195 977038.2347 365325.2977 10814217.75 751886.2278 590136.4666 0 659253.5352 922571.2116 4707151.876 660475.6029 413806.7033 387495.7292 823190.4064 615390.4041 372368.1513 432825.1819 454578.5459 0 0 0 0 0 0 0 0 0 0 1767990.605 0 0 189022.16 1038134.735 978091.9524 453400.5851 763441.3235 2010605.094 632895.8474 466071.8484 2575197.434 651346.8849 287510.325 1155263.355 0 3412187.294 994942.4762 0 0 740219.255 984239.7557 1918637.211 312971.7143 490602.0413 0 1252739.599 0 2631378.136 2319203.591 1167269.115 1272937.345 641246.7407 0 974356.9966 719314.0541 0 1094474.344 0 0 0 0 0 0 0 0 0 0 0 1514137.808 95279.49682 0 1062050.069 2704206.231 5482844.945 1552003.962 1092965.725 895964.459 936615.1372 887775.4575 1775342.956 3045987.989 1728364.198 1199844.722 1138023.959 1019604.931 0 0 0 0 884428.1207 0 667502.1304 720599.5633 1156282.927 1021975.917 0 1645347.503 1568733.262 1972272.486 696295.7673 0 255646.256 398412.3323 2632239.018 1296857.357 0 0 0 0 0 0 0 0 0 0 482688.5305 436299.5646 416661.2669 238215.8656 612241.4345 216170.0936 7095656.432 9191883.609 741164.5593 497449.856 425606.0405 406172.8981 0 756381.6796 1104620.652 353900.5856 519074.8209 0 0 689846.1396 431465.5319 1231371.356 477914.295 583642.1417 1012604.18 1112320.816 519501.9893 1551328.469 342024.794 666424.0774 479037.0832 1123382.665 388363.1867 338286.1955 116431.511 0 0 0 0 0 0 C15878 Rhodovibrin M+2Na-H Unique NA 629.4363 24.4 4 629.5806_23.2 0 0 0 0 0 0 0 0 315223.7217 192386.1392 0 347634.1018 277684.5525 240195.3877 751825.8534 0 0 377699.5514 260808.8862 267210.2884 0 425346.841 0 0 0 0 38245.77495 970612.7957 0 0 696189.5204 7694.726721 0 0 29324.1488 0 0 277267.0154 952053.6464 0 469201.0159 0 296887.0922 157704.7239 0 0 0 0 0 0 0 0 0 0 163190.4803 146116.6519 0 161766.5986 164923.5562 166025.4914 0 171397.8174 0 171272.0701 205302.551 217184.0507 99798.99782 138816.4096 122849.7428 102800.2085 170655.877 153170.2079 0 0 142137.6854 124651.18 142729.3144 183276.3904 230210.7602 100634.5954 124306.6554 129113.4845 186118.0912 318045.7201 151617.3385 228059.7811 186951.3892 152751.6774 235484.8299 149220.7183 168118.3529 161503.3968 0 0 0 0 0 0 0 0 0 0 181092.3208 122508.0076 0 74919.93479 0 1042356.813 1414384.758 160660.6477 0 0 0 0 770041.2232 0 570596.7044 0 113180.9743 0 0 0 0 822719.3878 0 0 0 641807.9313 0 488423.0892 155100.2248 412508.9113 100139.5498 214665.1748 0 0 0 640186.9816 0 356736.1409 0 0 0 0 0 0 0 0 0 0 22164.72188 349571.2927 0 40443.2075 40661.19168 81717.92698 0 0 98522.09341 125690.7493 0 0 0 90329.03362 123912.8616 418620.1593 285394.153 0 0 196940.8539 0 108567.2873 0 217669.4671 198223.5226 334009.7458 268212.9032 223562.5377 0 442198.2939 41410.60374 89844.42113 88634.35291 143990.0824 85570.32191 0 0 0 0 0 0 - - - - - 629.5806 23.2 4 629.6025_23.4 0 0 0 0 0 0 0 677926.5162 725244.5873 664286.962 127936.5266 162299.9416 169540.0875 183834.5523 94338.0972 101720.3531 82330.76122 0 230016.3451 529023.9645 188654.6121 220586.2592 0 1776996.75 0 0 0 218269.7449 53838.17742 0 362327.0664 0 0 2046392.248 91785.897 0 746464.2676 144373.7219 0 252172.5066 0 78134.17911 0 707311.6234 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1237580.803 0 798481.8673 0 0 0 0 273809.8928 295689.5854 0 807177.7338 408273.843 0 0 206923.2367 0 1106897.166 801193.7878 17527.46917 567209.9488 486842.0098 771936.6113 0 0 339121.4516 1270497.648 94411.3656 313556.7748 0 744706.2552 0 0 0 0 0 0 0 0 0 0 0 0 345274.4724 824740.3373 44806.9841 249707.2112 742481.2484 1785599.386 220973.0167 407395.2961 333933.5617 83319.81435 0 331532.9045 446110.4061 204230.1468 200905.4533 524043.442 0 216121.5061 0 0 378640.8096 67042.16649 308232.9231 262896.1943 744397.2458 0 114912.4121 955661.4894 27332.31844 80617.55307 407562.3318 203523.3423 374662.2847 226511.4669 986192.2785 0 283829.2674 217308.2711 0 0 0 0 0 0 0 0 0 0 165558.6671 908264.7621 166167.3312 281008.4192 129995.6037 0 0 0 371522.5854 337618.5478 47655.97944 811361.6688 0 101738.1467 358115.8782 193812.7138 314424.3796 0 0 496515.7599 173382.9066 244576.693 682813.2247 2109293.851 707659.7345 271631.4177 423602.927 1721004.471 499774.0636 0 51301.96212 215362.9977 143481.429 66949.89553 0 0 0 0 0 0 0 - - - - - 629.6025 23.4 4 629.7213_23.8 0 0 0 0 0 0 0 59394.5997 0 0 0 501011.2311 848961.0157 613559.2989 726561.9717 0 900070.3484 0 0 617288.6213 1077051.019 0 0 0 0 0 259270.6671 0 370929.3425 0 0 0 0 0 0 0 336951.6722 0 0 0 0 0 559438.6834 0 0 0 0 0 0 0 0 0 0 0 313194.4463 212383.0971 0 153750.0761 267299.6863 380725.54 0 0 0 0 0 0 712980.2595 375556.0349 306763.1041 414070.7411 262136.3158 332798.5313 0 0 367227.5361 766287.6129 0 191049.8872 0 207515.3822 147015.6102 183431.2552 184320.2223 188295.5028 0 356829.8484 0 0 217112.3861 0 0 413732.9443 0 0 0 0 0 0 0 0 0 0 0 133357.2834 183809.956 0 0 306868.2201 261654.4903 654178.4509 0 0 443108.8813 61876.97462 0 0 0 0 0 0 0 0 784921.7554 508441.7565 170574.2591 0 212578.6273 0 0 52374.65337 0 99421.83342 178352.4244 678802.9196 460844.212 0 0 366560.3085 719334.3591 251379.0238 0 0 0 0 0 0 0 0 0 0 300767.474 507250.3079 0 131095.8388 145650.8733 0 0 0 0 246878.3122 0 118342.5564 0 265423.5302 677056.8052 181091.2071 242145.128 0 0 0 0 1332147.234 92385.23885 84064.35899 176580.7412 1103079.195 0 259682.0979 366795.9039 19491.29264 260760.7149 376909.7222 0 0 37306.94024 0 0 0 0 0 291200.6585 - - - - - 629.7213 23.8 4 629.7683_24.2 0 0 0 0 0 0 0 0 0 0 0 0 678674.1915 0 0 0 0 0 0 866862.9449 0 0 0 0 0 0 327275.6437 0 65075.36858 0 0 0 0 0 0 0 672007.9051 1328103.169 0 0 580614.0211 0 0 0 0 0 0 0 0 0 0 0 0 0 508658.6216 0 0 0 0 527420.7459 700484.1397 0 0 0 0 0 0 300298.1295 0 115263.8719 317223.3474 0 0 0 113317.7196 0 655482.1838 0 0 67774.0396 0 0 570319.4383 188624.1273 2211153.878 148519.6501 0 0 0 0 0 574018.5918 0 0 0 0 0 0 0 0 0 0 0 940745.6001 207382.4766 0 0 464774.4646 481435.5322 0 422518.1079 0 0 0 655513.8837 0 0 0 650309.9253 0 0 0 276214.756 393611.5687 228785.0817 0 290885.1924 0 499019.0158 228597.5344 0 169850.1666 511565.661 0 0 0 0 238940.8502 358981.7093 0 0 0 0 0 0 0 0 0 0 0 407362.5971 0 0 0 0 0 0 0 431822.7776 637106.8381 0 0 0 0 0 0 0 0 0 0 0 1997291.631 0 690719.3214 601803.0262 364199.8511 0 276086.1775 848340.5164 535091.4954 319770.5451 194995.8545 0 0 0 0 0 0 0 0 0 - - - - - 629.7683 24.2 4 629.8627_65.5 28376441.61 19498037.67 18602128.58 17536459.41 28187225.44 27253542.53 29332369.42 26751154.77 26407336.4 27374290.54 27790243.1 28079570.19 20269623.59 26848448.33 26014854.35 27015036.75 25939588.52 26571721.59 29186046.4 26307635.88 22511672.05 39542934.53 13002590.63 26491125.81 24685647.33 24323997.74 27035001 21697248.75 25588876.36 22845528.96 25890371.41 26335397.72 26215616.82 29139837.57 28101280.36 24080767.28 22239546.64 27203972.76 25476606.33 26461872.3 30804163.55 27348713.23 27350950.58 28464084.05 25410845.96 25143084.7 13690199.81 14571873.52 13510625.25 14175151.08 13657836.42 13404168 21886580.61 23614850.48 32673206.28 27523528 28367857.97 29169771.84 29424074.68 26171887.07 29627061.61 29366609.08 31302676.6 22335639.42 30186791.06 26311467.89 24198413.17 24710194.51 25255866.57 25067138.01 28306537.04 26767967.19 19744051.47 19541270.43 26107595.73 27985079.97 27416185.48 24608561.05 28064183.45 29633529.99 28214574.51 29370116.87 27119639 31622099.29 28703742.59 26448982.52 27591617.62 26610992.66 26883085.27 27093957.93 28621727.7 24929061.42 22636967.76 21771556.29 11964833.3 11661129.93 12828044.49 11972893.31 13741578.1 12273603.31 19492954.09 20783658.92 28325383.42 28118593.96 26815691.39 28925160.05 26715039.68 29241562.79 28223360.88 22688974.58 30544910.35 27048435.65 34040588.65 29694500.11 26972119.3 28660872.85 27909417.35 28766536.23 27732510.42 29597738.2 19215984.89 20530461.25 26772241 28019846.51 25889068.96 25949535.12 28593771.14 27793655.85 29774947.03 25760818.76 28440723.84 27639324.13 27448456.24 28560376.86 28141951.24 27905371.14 25348219.3 26154645.03 27087992.14 27010726.05 18718033.4 22941831.77 13692093.55 13277095.67 13233694.12 11895320.57 18499248.59 17699027.6 23128664.4 22803587.33 30747737.63 28699162.63 25874799.61 27729206.49 27184356.37 29043126.92 30982763.47 28647007.39 28125488.29 26843602.3 29426801.87 31044474.94 28691196.53 28864309.57 28851969.7 28142852.72 27640709.7 22128669.29 22067539.6 30264299.35 27676709.52 27488483.74 24948635.32 26099895.85 27796885.21 30067712.21 27502554.46 25788670.33 20300880.4 25000255.58 25143303.4 24559733.8 28823314.82 25565932.85 26001819.27 23756931.52 18839979.43 15479109.81 14761660.43 13544355.74 14349423.86 - - - - - 629.8627 65.5 4 629.944_26.2 0 0 0 0 0 0 4400016.941 6373177.159 6844103.856 5418187.317 5121088.424 8455537.264 13685365.11 7547430.514 9222152.464 6466631.21 7145200.067 7388845.826 9712964.674 7125243.869 6920373.935 5140346.693 0 9520903.529 0 0 4915332.95 12816489.01 2663581.33 0 12549320.12 4687454.165 0 5642014.285 7533318.353 0 4367373.341 5533951.299 3941813.154 5027271.702 6908153.415 4972580.925 5379723.957 4076951.671 0 0 0 0 0 0 0 0 0 0 9176074.564 4948398.797 0 5981296.582 8747279.562 5889665.784 5354259.48 5431610.174 7075855.653 2825377.146 5709634.135 8987722.3 7107262.002 4927110.221 9091617.015 4270410.487 16614973.59 7660645.156 0 0 4371938.005 9589291.491 8276617.526 5605681.12 7097898.882 2176982.641 7447745.625 3624838.238 10419126.95 6706511.015 8622054.165 8044098.643 6088291.69 4510773.468 5395188.057 4363561.117 5489171.477 5857327.86 0 0 0 0 0 0 0 0 0 0 6990125.26 8398043.236 4750422.659 2814381.114 8929243.152 15174809.48 14219302.19 7284776.019 5209887.307 3600964.416 7156324.132 6439044.989 7044820.249 5926891.515 3713225.056 6662138.327 7223730.898 6048102.998 0 0 4123650.637 6773024.982 7279218.558 5691639.19 4091253.022 6882168.894 7730344.781 6591447.81 5775299.751 5974989.963 12058185.71 11531331.14 6445095.613 4165562.023 5290222.532 5096996.722 7797111.293 7657687.45 0 0 0 0 0 0 0 0 0 0 7099477.605 4520049.574 3987736.485 4531918.697 6236836.343 4057662.486 0 0 8043193.234 4077065.89 4965661.379 4780131.997 0 7077718.521 8911564.379 7008291.485 8547541.21 0 0 9092591.67 5357289.282 12013965.15 6210561.81 6509907.429 5294607.034 9067448.365 6304792.366 16413617.28 6903320.39 6302387.429 8178579.043 11312698.15 6254157.899 5595856.955 2510737.945 0 0 0 0 0 0 - - - - - 629.944 26.2 4 629.9796_60.4 0 0 0 0 1673987.345 1618909.914 446195.4525 386310.9782 789853.5282 0 0 0 646140.3331 1029889.095 1445310.848 1203954.3 888241.9213 664066.498 0 0 0 1527597.866 767361.8306 1220198.823 2197237.594 1539034.649 1196979.804 0 1301952.593 0 1174745.243 942693.882 1214607.953 1616636.007 1281301.312 0 0 930139.1207 715296.928 1004602.103 1395830.983 2217969.518 957598.0306 1119699.901 2576086.533 2043083.794 0 0 0 0 0 0 1431814.343 1221272.613 1431975.889 676366.7444 701483.7128 888662.0696 1277766.07 0 1108873.615 1070946.269 2519414.528 1096371.271 0 992565.772 752491.4968 1169454.156 0 911626.7349 1267264.14 1318330.846 1202739.237 1241514.738 1516383.162 1203117.977 1814379.27 1248012.402 1670865.006 757843.9391 1088223.617 1295680.106 1469155.739 1280009.702 1341853.637 0 1261733.948 1396194.463 1006501.894 1763374.432 1093048.376 1274345.954 2181213.234 1360299.284 0 0 0 0 0 0 605868.9845 1114372.083 981022.4373 1415747.447 1196612.938 927781.7916 1322986.383 2451381.243 1335282.257 0 2458938.082 0 1362092.873 0 718132.264 1583821.958 1340495.805 1179072.613 1066494.618 460264.7356 1017080.169 853475.1101 1078187.896 1834680.554 995003.3012 1105741.795 1203724.133 1453271.006 1866794.578 0 1620563.2 633600.1647 1626164.653 1432883.601 0 1084537.918 1113791.038 1325422.381 952809.0181 1737900.56 1687423.233 1658648.286 0 0 0 0 0 0 995413.5126 796464.9732 1071202.14 1185955.786 528715.398 1344460.085 846599.4901 1194377.015 1978411.342 1740868.373 0 0 1480979.969 0 1082620.785 976673.2241 0 1822245.925 1853041.297 942089.1519 1203563.083 2160726.379 1936031.865 1408292.453 1084143.155 690969.0774 1133829.487 2077448.387 1394973.889 0 2375471.726 1166306.599 490584.1166 1044072.635 1137846.108 0 1072259.274 2086332.069 1455661.65 0 0 0 0 C03614 Inosine 5-tetraphosphate M+ACN+H Unique NA 629.9796 60.4 4 630.1002_24.2 0 0 0 0 0 0 0 158358.1334 589784.287 1361828.033 358097.5612 277432.6338 831510.6245 199498.9188 246058.6115 107624.6542 0 1147362.122 374815.9861 232252.7036 604491.3712 334009.2882 0 444426.0366 0 0 306828.2418 1019096.441 0 4863215.951 0 0 3599972.811 509945.2457 420587.8573 2381287.88 0 247622.4051 60142.07904 376734.9443 301845.5568 228662.7837 101370.1089 0 0 0 0 0 0 0 0 0 0 0 409189.3074 80443.88649 0 0 184706.521 170758.5479 1430515.485 464306.2334 272457.1775 140029.5448 2239856.105 278144.3213 1025768.231 598874.2644 282718.2044 1447350.592 1754448.348 0 0 0 453070.8112 0 2083540.932 0 1036619.103 2685531.633 1368595.818 45548.25025 829125.3108 201282.257 0 159242.0566 0 0 0 327122.4567 594807.107 356504.531 0 0 0 0 0 0 0 0 0 0 116785.0859 832834.5841 292431.4648 159553.4457 1165362.065 1339028.541 1228524.359 912200.8628 155617.1553 630173.8249 616156.6688 0 1534503.043 775224.8926 926389.3792 0 597870.4953 0 0 0 2880113.873 835733.8947 262427.8317 937380.8353 0 0 695701.95 0 0 0 192965.1797 1305932.193 211455.9275 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333820.5358 556604.7044 0 83175.79369 334535.6061 0 3525823.708 5444113.706 417086.6037 113953.4077 236822.7578 523579.3571 0 0 653857.6567 0 301857.7681 0 0 600881.8166 668579.8248 1177124.151 323383.6147 1255263.77 542289.5539 0 166852.1134 518504.0076 0 186986.6292 284929.4255 488025.8758 455828.1471 460275.4249 0 0 0 0 0 0 0 - - - - - 630.1002 24.2 4 630.1898_24.9 2624702.598 4624191.662 0 0 3740234.126 4540196.832 12670247.45 738477.591 712557.2267 783321.9572 759418.4392 20054509.29 0 479808.762 13109704.95 250720.0659 21151155.85 1050279.291 544311.5933 1383029.089 884448.6869 1293812.432 1122196.744 6187485.647 5785253.501 6706958.658 755088.8979 0 499633.1366 661406.0682 2177502.7 1370538.752 873363.4216 575216.6324 817282.3804 426322.8801 3346252.145 766985.865 1590618.979 1562208.578 1135955.802 809703.801 790239.1293 728689.4873 430317.2563 1410503.147 2701370.78 200623.6179 4327159.254 4210601.819 0 0 1328651.332 1665842.747 0 4084310.65 5203619.098 3446711.513 0 11948230.86 0 4817319.13 729045.0482 3002140.117 1295148.554 2539754.914 22808845.74 4153771.788 0 651305.5757 0 1906619.821 9292200.958 11863673.34 2950068.125 5297881.552 6835821.868 0 6512755.53 0 3542932.408 2072729.067 3215691.94 0 0 0 3195740.027 2927624.903 0 6850279.731 3652834.834 4264734.335 3058025.89 10756359.01 0 0 8445224.128 3531676.77 0 0 2611642.162 7967111.481 910563.7763 114369.8057 5005603.439 3481353.096 0 2134634.994 1979316.055 1270532.368 840069.0228 1412060.911 3075129.662 946005.127 428641.7245 103526.4045 1139343.377 0 1663381.503 797564.1216 22860550.87 32082297.4 411859.0293 924408.0539 1595710.146 973462.3211 1141460.375 881057.3213 592278.2266 874483.3237 1474116.703 1373515.979 861059.5427 1759880.626 2282221.371 1572452.64 2533940.467 2257961.446 970042.4876 926370.2246 1201049.049 2618542.529 3358754.155 3188583.682 4903830.075 2920333.608 0 0 775372.8977 3703433.392 406542.0329 5675858.884 7646676.593 826013.4096 724752.0485 734180.0636 1421447.664 0 4511574.557 8475046.819 680523.7283 746224.1742 1899991.605 255593.0806 1153759.825 2574538.291 1708279.52 15147265.88 14495982.55 811339.7752 633471.8953 889503.9621 1606200.719 16360296.63 9439260.504 1491049.593 3088245.697 171799.3727 0 8549367.312 279833.0881 7149216.075 461056.5722 518042.8542 1106390.991 1123820.997 1595022.486 1536143.072 273051.1422 3342268.574 2058038.545 C00127;C03368;C18640;C19850 Glutathione disulfide;GSSG;Oxiglutatione;Oxidized glutathione;7-O-Phosphohygromycin;epsilon-Rhodomycin T;4-O-Phosphohygromycin B M+NH4;M+Na;M+2Na-H;M+Na Multiple InChIKey=YPZRWBKMTBYPTK-UHFFFAOYSA-N;NA;NA;NA 630.1898 24.9 4;4;4;4 630.3636_65.6 6236514.66 0 9113596.609 8295768.52 6668682.569 8111860.99 5772664.371 5849666.092 5678217.325 6171149.323 5927555.886 6546457.232 5874363.478 5800696.052 5199957.033 5892517.76 5449991.144 5741605.412 6382533.221 7258250.155 5007810.427 6240780.199 4921824.475 5708945.67 7779192.651 6360864.722 7047476.808 5383680.085 5916669.216 9419074.282 6229718.971 6001743.499 7442375.95 6474557.909 5771569.296 10202636.62 5113709.646 6068932.174 6137136.02 5236675.849 6553683.014 5831099.146 5595735.4 5966534.032 7186817.124 6677770.569 4811391.578 7689356.506 8541757.904 6827170.089 3571911.336 8183871.795 5528087.604 5544189.354 7005199.241 10977645.12 8743005.409 4970361.636 7693711.649 5861705.215 7369049.096 7001385.306 8164427.428 6045952.226 6920674.224 6391554.745 5842493.944 6353311.264 5715246.537 6253010.673 6189474.528 6448470.734 4451340.606 5977628.744 5684694.427 6409749.624 6197428.97 5768125.748 5861911.885 7140650.751 6820261.226 7477292.297 5963150.381 6368185.613 6554119.512 5648143.356 6168643.814 6761390.546 6235564.383 6318943.642 6359809.548 5947624.863 6746324.12 6402812.757 5312251.977 9761999.088 5654406.178 6520626.67 4175472.741 14064278.12 4078099.119 5543887.391 6598233.4 6441723.953 8893588.303 7193444.355 6973650.892 7526304.789 8032702.366 3850077.702 7560375.215 6574616.913 7857233.686 6334919.185 6225609.016 6882490.225 6869892.208 5850592.502 6686391.528 7258821.647 3939944.976 3928369.75 5716472.244 6582950.101 6130494.557 6261680.444 5661561.333 6603404.383 6742997.07 5287818.772 6406817.876 6296653.394 7143867.202 5832852.273 5899724.096 5939342.377 7266400.571 6599052.982 6231393.26 6633365.497 10445928.2 8870820.428 2903666.043 5477563.253 1995088.352 11148447.77 3909997.051 6317633.719 7441965.906 6769405.547 6576453.677 6473507.98 5435951.923 5449643.642 6074969.174 6249383.684 6348743.173 8049035.14 6081066.161 5977437.308 6453749.604 6419417.04 7940106.555 6756340.368 8944506.289 6205245.158 6591311.816 5089317.669 4625637.26 6634033.479 6251506.812 6111872.889 5464183.167 6387310.727 6891500.124 6260939.854 5804845.799 5534052.556 4588280.611 5504461.933 6073876.124 5550677.657 6374168.133 5903056.2 5673163.352 5512165.854 5580359.561 4908671.851 4218908.67 18192065.56 9118515.527 C11955 Avermectin B2b aglycone M+ACN+H Unique NA 630.3636 65.6 4 630.4219_49.5 0 2981531.871 7048219.204 5264633.986 0 0 1569868.964 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1474776.559 3103744.289 2987933.993 5789349.068 3989938.574 6673965.337 0 0 0 0 680964.9005 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1285047.511 0 0 0 0 0 0 0 0 0 0 0 0 0 1075804.344 6512059.291 3107990.477 3965983.938 4398017.006 3307793.337 0 0 0 0 0 0 0 0 1204675.831 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2479628.531 0 1552778.187 1022634.166 916200.3079 898395.8346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9612993.375 4853331.439 8870946.406 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 488803.3347 0 0 2653057.689 951524.5411 1316356.473 0 C08593;C15965;C15966;C19920 Eschscholtzxanthin;3-Hydroxyechinenone;3-Hydroxyechinenone;Diatoxanthin;all-trans-Diatoxanthin M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple NA;NA;NA;NA 630.4219 49.5 4;4;4;4 630.4452_26.3 0 0 0 0 0 0 3334563.842 7045372.557 5466348.758 4335351.646 4478380.969 9948868.08 16688770.32 5732298.957 5538596.531 3276508.535 6507707.052 5860897.33 7565064.104 7800245.126 4116148.494 6493102.084 1236089.835 7475744.318 0 0 5790122.391 11974143.68 3678163.709 34265050.31 10810104.65 6454340.891 1442071.741 6215737.533 0 28196242.8 7049346.4 4561733.981 5017832.93 5842306.348 6911658.561 4777995.823 4254142.44 4725445.348 0 0 0 0 0 0 0 0 0 0 16617936.94 1379490.285 0 6638463.651 6537221.153 6975704.75 12739922.91 3634249.354 12695157.67 1065776.16 4745271.519 11688304.97 15850474.73 3572428.353 8866697.121 1583358.058 18698186.92 14210096.47 0 0 4007641.135 9345355.371 10329444.54 5300288.87 7209355.759 2711205.793 8546810.327 5611182.261 11141361.92 6940347.167 0 6856283.553 5484801.059 2881905.037 8926690.205 4887090.985 4223779.303 6506842.474 0 0 0 0 0 0 0 0 0 0 4185583.949 6474892.624 1887238.59 3383348.474 13898250.92 23670939.32 18678416.14 5583970.064 4765203.891 3615790.136 10739317.56 5958391.351 12469158.81 4159024.332 6347813.597 13396107.57 9936249.963 5064178.067 0 0 6053641.776 7323496.723 4739713.072 4156498.995 4565247.321 4956771.47 11708568.75 4644563.009 3747846.893 3609698.599 15709113.49 14907245.83 4206573.497 1345891.865 2783750.879 4763142.339 6902925.126 5256781.337 0 0 0 0 0 0 0 0 0 0 8574341.614 4675730.03 4871913.293 3637826.531 7088837.684 3644161.431 25744565.95 34815298.15 6904184.026 4970251.439 7197109.336 4223929.851 0 6876762.896 12149340.96 5613311.765 7554982.353 0 0 8643395.935 5620535.896 7164921.834 5524601.452 6600854.761 5509434.164 7390222.843 4017684.343 9971666.36 8199577.665 5052525.902 7008997.317 7017004.735 5904558.695 4803282.096 3249815.628 0 0 0 0 0 0 - - - - - 630.4452 26.3 4 630.4603_26.1 0 0 0 0 0 0 2675646.212 3253402.971 3660281.43 3977011.316 3370840.175 8790622.639 0 4137071.226 5330857.763 5749027.468 3721475.618 5783073.092 5222381.268 4252891.254 3919379.965 5910080.986 0 3937789.64 0 0 6450319.528 15541651.17 4066141.709 0 6010290.089 2537217.535 0 3048474.291 14247581.81 0 3458737.927 4203937.76 2778755.181 0 3823762.977 4264510.532 3069573.447 3249258.462 0 0 0 0 0 0 0 0 0 0 6903322.211 3317903.067 0 2436320.605 5272624.063 2902522.397 0 3528644.998 5280743.755 1767172.382 2931187.491 6643970.525 6613513.296 4967585.903 5596622.205 2126513.837 9950051.979 10028367.22 0 0 4341832.872 3979214.447 4156867.542 2699202.615 5582069.328 3423158.826 5279418.498 3550613.974 6984651.738 4705043.716 11448044.37 4375359.848 2774956.328 1976433.766 3427156.279 2508293.667 3769746.599 6178003.18 0 0 0 0 0 0 0 0 0 0 3584144.225 6816593.893 2678363.047 1275359.234 5061048.093 7577107.76 11138108.87 5093251.387 4467833.704 3025812.5 5238535.277 5027117.96 5655085.772 4621138.369 3167223.344 6555266.124 13891833.01 3756019.091 0 0 8999033.697 4136637.557 4314504.171 4249724.559 3791808.316 3229428.712 5425817.173 7037333.801 3022576.232 3071793.199 7226347.434 6992780.014 2517079.996 5809080.343 2622830.29 4306168.587 4095295.546 5098648.557 0 0 0 0 0 0 0 0 0 0 3669426.16 3231695.217 2690046.219 3467640.79 4669606.032 2885451.72 0 0 4267423.232 7030162.839 3654832.924 3711598.965 0 0 0 4951102.39 4796229.916 0 0 5023347.108 3813824.214 9072302.467 3721561.689 5056139.329 4640135.632 6357583.682 3915181.829 11110642.04 0 8039182.441 10278771.81 7641117.674 3619605.692 1916158.171 1275608.485 0 0 0 0 0 0 C15877 Anhydrorhodovibrin M+ACN+Na Unique NA 630.4603 26.1 4 630.4771_30.1 0 6523611.278 0 0 0 0 4038801.615 4555968.692 5766619.071 4047509.499 4899812.775 7186407.588 11040799.41 6293646.312 7158511.418 5830797.369 7696648.454 5881079.389 10352107.88 6424065.543 4540358.211 5853578.397 0 8927935.781 0 0 4761707.339 14281111.65 2697511.285 0 10734723.71 4909541.374 0 4588233.984 7230166.285 0 11042233.13 3834724.642 3175994.806 6887939.057 6159313.377 4980475.764 6601271.881 4288938.954 0 0 0 4885137.708 11052566.55 9842352.578 0 0 0 0 10161916.44 4072409.278 0 5207332.285 7507301.369 5023326.103 6025472.349 4678874.78 7595194.912 4957314.454 5645535.397 10876602.98 7002203.428 5186059.786 8927873.009 3552927.644 16366807.78 8172436.532 0 0 5584029.07 9440268.778 8138227.099 7668789.215 9505890.724 4308804.606 7184146.832 5324069.39 9988119.817 6736811.086 7600991.334 6108627.078 5581281.828 4997956.752 5864525.451 4148919.732 4644023.385 6572539.566 0 0 0 0 0 3858356.318 0 0 0 0 5764758.521 8009176.082 6345642.264 3206074.903 8362817.62 13875111.66 15835607.15 7041673.92 4770858.043 4676488.858 9912160.051 7431347.997 8427205.19 5550586.929 7128736.13 11196591.36 8333143.693 6210435.06 0 0 5521434.113 6240983.898 6212087.76 4804748.192 4875542.118 5388268.503 7737273.834 5066093.154 4856862.117 7683227.679 9920418.655 10950571.21 4230720.91 4170867.044 4493781.007 5364663.047 7127274.408 7768855.916 0 0 0 0 0 3292923.381 3936263.17 2370809.324 0 0 8151382.004 5995527.769 5569253.757 4430420.26 5871376.955 5094338.999 0 0 8771171.694 4648639.401 5419665.446 5071532.968 0 7568332.087 20176838.86 6329680.845 7284552.978 0 0 7215856.217 5176124.903 8648426.294 5311632.254 6134822.816 5644962.843 7963688.432 5377530.882 11326026.85 6447283.913 6947224.003 6169513.438 7735381.598 6718449.517 5292450.527 4442558.948 0 0 6231971.219 4125070.18 2612675.923 0 - - - - - 630.4771 30.1 4 630.5746_55.3 0 4499635.588 2842762.266 4303953.065 0 0 0 0 0 0 889148.1765 0 488117.9418 0 0 0 893461.6125 1082536.108 0 611311.7889 977907.2669 0 0 858773.8728 0 0 709637.886 0 0 0 0 749172.9294 0 0 0 0 0 568997.5516 0 0 861831.1495 0 466161.656 883282.053 0 0 4393946.367 4470031.791 5997697.696 5530897.606 5275468.231 5235666.586 0 0 1822671.293 680114.4965 0 1354604.296 1139997.769 0 913361.7694 1434981.934 1385517.659 0 2480307.357 774628.9742 1295233.134 1114740.367 1110564.426 919351.2636 0 1124944.78 1295617.894 0 1136862.89 565501.1548 1763956.061 0 813350.395 747694.4398 884572.4778 751965.7825 0 1327145.426 0 1034285.889 1090235.411 1236480.595 908129.5463 654500.5463 993012.947 1218287.158 0 0 5015935.858 4610448.032 2789869.732 5329491.605 5332668.478 5837477.008 1083192.294 750911.7181 604524.3948 0 575362.1349 1334558.134 710526.7693 953793.5193 0 0 2129675.728 2018380.3 400266.0043 1752137.93 1437203.004 669482.1398 1520843.658 1013638.634 983551.3647 1280717.363 0 899124.505 0 757745.7611 806865.5491 1214482.084 893187.3782 1579387.1 863185.2219 1023562.564 397738.8234 825751.9804 908809.7424 1369806.937 0 1499791.309 1166281.687 462624.9817 1110381.338 1869878.876 0 0 5168334.716 5915186.985 4558914.136 6546984.47 2782459.74 4528620.135 0 0 1334557.796 382382.1865 1348489.967 1242437.548 980930.3096 1045843.125 0 0 1934263.678 1122028.67 0 1090216.989 0 561255.407 692279.412 862649.9535 1041403.406 0 1176852.959 701608.8891 2275798.377 3238715.104 637926.4195 2574750.551 607614.865 0 1281565.633 698056.6296 2760048.739 624054.3916 283931.6788 1187655.429 1745394.219 913930.105 1494732.312 1089677.773 999551.0693 4859254.717 4781305.831 5563742.749 1363076.802 - - - - - 630.5746 55.3 4 630.6042_29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1233491.083 643810.2135 0 0 0 0 0 0 0 0 2042290.04 0 0 0 0 0 0 309712.9449 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1536662.324 278468.822 0 460832.4707 0 225069.6053 503487.5041 0 0 476425.5802 0 0 0 0 0 0 535704.0603 326913.8903 0 0 698299.7978 0 409105.1669 257201.1418 0 1082103.906 298815.7367 570541.9154 0 370133.7572 0 0 702961.0073 0 0 0 0 0 0 0 0 0 0 0 959214.1235 0 0 110093.5723 3250835.719 0 326778.7231 0 0 0 0 1139243.77 0 0 0 431967.9147 0 0 0 0 1276413.623 301449.7264 0 0 0 6641.537893 0 614436.0828 0 413637.6834 0 0 350178.2797 0 0 0 285233.5047 0 0 0 0 0 0 0 0 0 0 191147.861 320164.162 0 0 274302.6177 153744.3736 0 0 271331.3997 2491479.427 0 0 0 0 740023.4778 0 0 0 0 0 1155394.817 1916281.86 0 0 0 0 1065219.378 0 0 0 271402.8456 0 0 242295.8851 0 0 0 0 0 0 0 - - - - - 630.6042 29 4 630.6195_55.7 3389953.998 0 0 0 863694.8757 857305.9002 853419.3986 1016530.221 850859.0186 845276.797 897799.7943 953612.3597 846711.582 924390.8574 1099832.467 798499.7313 981228.9331 1117229.324 958989.4078 1038528.471 1028895.322 939077.9231 1062516.26 1092474.815 1477853.639 1026237.36 1103088.792 916402.3147 908557.4649 956844.0217 1052620.747 967258.1876 971754.1332 853146.6679 1098908.828 1064198.755 1009716.958 1042142.956 1124118.723 1071152.851 1049939.194 932227.1284 907538.0312 846264.7755 1648432.921 1728700.457 0 0 0 0 0 0 935327.8857 1454547.755 1584003.71 1014356.979 1015435.041 1310090.324 1576540.494 1003448.752 1156857.138 1223166.439 973102.115 1566560.825 959458.1442 1005890.16 890257.1717 1030213.43 1004005.595 1293015.65 999662.9778 879144.5449 1600134.933 1017698.038 977124.9928 778368.4935 872178.3118 1772976.765 937335.3826 949612.7955 966205.3777 881334.5415 940170.9902 949690.7594 951854.476 853107.8214 902916.52 917084.922 991395.8866 755942.0523 1321700.226 925961.7082 855132.2542 1060720.959 580186.9412 760625.725 0 1950999.456 1068012.254 1000113.099 1222602.369 1346268.455 993618.6751 1107475.723 921914.76 1052094.805 971432.9859 1012120.526 1133523.485 734912.4218 1043832.081 1046248.58 828261.1874 991052.355 890112.7967 1033322.05 1107650.083 897458.5168 971599.5965 950739.0429 1735881.899 906764.4948 1081460.249 1038271.29 920697.4693 865891.9394 1124291.771 1380738.126 892122.4565 807000.8975 876214.3713 1026515.554 936989.4693 951425.5045 859145.1779 1034141.219 1015998.098 1254581.598 1003622.739 899879.8599 978180.0702 1174648.539 0 496059.7934 0 0 458217.2295 476130.7826 1183093.374 1047507.9 1081738.833 1053226.533 1616936.46 1298624.16 1089093.879 1376022.682 1081914.354 957130.3592 930707.4563 1216763.25 767393.0153 860243.1885 815324.5987 941258.2988 836707.5781 1021920.066 946015.778 1248913.217 1338865.75 883197.4315 1058446.193 1082905.4 1395578.397 836048.4139 838286.123 950216.7999 856436.8986 1075901.014 957148.9461 923036.6248 1008885.861 790346.875 957000.4425 989269.2118 909905.8443 1937251.545 1370650.494 582028.3826 2268742.721 1135971.757 935624.7445 - - - - - 630.6195 55.7 4 630.6426_24.4 0 0 0 0 0 0 0 0 193810.1089 0 0 0 2262607.251 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248945.7488 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1058596.05 0 0 0 144699.7861 0 0 0 0 0 0 0 0 0 818751.9656 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188286.433 0 0 491683.7964 0 0 0 0 0 0 0 0 0 0 0 261442.0798 0 0 0 0 1505300.182 0 756855.16 0 376241.3599 0 0 0 0 0 947936.6548 0 0 0 0 413126.5855 0 0 967338.3137 150718.8716 344440.137 0 0 0 152256.9739 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307274.9554 0 0 0 1099151.717 0 0 0 0 0 0 767802.8737 0 0 300200.2994 363832.4275 0 0 0 0 0 582406.4302 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 630.6426 24.4 4 630.7258_58.4 0 0 0 0 0 0 320049.8523 1475778.855 372208.9091 449214.3157 0 461415.0016 329721.9895 417503.5105 287188.4991 332772.015 777244.4714 286848.6341 443627.1279 388884.7761 365043.7142 617512.7435 0 1573790.78 0 0 0 0 299041.7286 0 309829.3763 421792.1162 0 0 334319.5102 0 237707.0471 294300.6996 375951.5117 0 354871.9988 0 449339.5752 0 0 0 0 0 0 0 0 0 0 0 470075.2872 501338.5265 1643010.691 485107.5701 452642.8245 458952.0305 537677.3625 494282.9232 411832.6858 0 457057.9468 321195.2103 456824.7272 0 528301.365 445294.5163 373932.5999 623437.2892 0 0 422922.4231 413190.9308 210727.6889 320161.3012 317774.8124 324554.2346 362715.3944 747322.4957 331867.8432 0 342632.5364 412278.3526 456440.9061 309528.0891 268321.3825 325386.7911 1757376.616 394944.0876 0 0 0 0 0 0 0 0 0 0 507752.2032 333627.5323 449136.3525 427686.6458 386658.4039 389796.3585 0 0 0 481130.1106 469371.6689 320146.6773 310937.7067 348071.8068 320653.7647 403996.679 514449.126 438086.617 0 0 322041.9401 199460.3255 404711.4665 412208.3151 398663.3724 0 0 378380.575 0 413819.3938 624406.1803 781317.9445 0 0 341546.7979 385892.6269 549839.0604 528540.9185 0 0 0 0 0 0 0 0 0 0 339800.2284 272940.1254 311376.3174 246597.1138 1374729.591 320614.4101 0 1031425.503 260111.7042 320147.2767 0 0 0 985365.8179 0 252194.2579 1155763.379 0 0 377432.5746 0 252612.5578 323596.5839 466573.7013 509029.1223 0 475819.2976 274400.7212 0 445024.5835 562358.1983 305902.5671 0 270844.6951 0 0 0 0 0 0 0 - - - - - 630.7258 58.4 4 630.7535_58.5 0 2055015.159 0 0 0 3460111.449 0 304247.7032 0 0 0 0 0 230094.3824 273258.2093 194109.104 404322.6985 1345467.988 0 0 0 323107.7209 0 0 0 444692.501 0 0 545237.0383 437782.2487 265081.8016 271468.4388 0 1571418.811 1576542.961 377053.3357 0 238409.5933 251965.187 0 278568.2758 0 669741.1983 0 0 0 0 0 0 0 0 0 0 282988.8598 384734.2198 496152.0538 358780.2552 592342.5357 1394441.777 0 403376.8788 569062.6827 626533.9477 0 1774338.147 353042.6862 773613.7435 0 0 399152.4311 735189.9899 1823811.324 208491.2437 641758.4805 281925.6996 380019.4948 540243.4578 701186.9075 0 583323.0129 1034456.472 347251.2684 0 0 485061.7509 348159.6487 561015.5384 349267.072 445786.003 276765.5243 555824.0688 246542.0032 255222.3636 0 0 0 0 0 0 0 835182.3135 291963.3654 501290.553 388214.2068 429715.819 499277.7553 309429.3058 366097.0123 0 0 1456011.245 423780.5496 438447.3744 0 290036.0849 317704.9792 624074.3564 1556064.142 459915.6445 894450.7482 865932.9702 1357914.238 0 528220.2896 718792.1767 368469.1708 748055.086 412841.8965 0 1681705.54 0 319271.6413 0 697708.4195 0 0 86734.08558 254940.7154 0 692291.2835 700635.4964 0 0 0 0 0 0 0 1671751.941 0 574737.0347 370999.0965 438239.9862 344005.0264 0 379277.4304 350202.9486 937497.5722 612149.1028 0 279451.2773 0 0 808594.5117 0 515940.108 0 525748.6049 746604.2015 332729.95 3327591.986 0 340230.9016 0 305495.7525 0 629959.7697 0 0 1325701.227 0 287225.2743 412623.7904 0 0 0 0 0 0 0 0 - - - - - 630.7535 58.5 4 630.7716_25.6 0 0 0 0 0 0 0 569450.8719 786900.2759 0 0 0 1187337.3 1049445.314 507959.6135 0 0 0 0 796536.3277 0 0 0 0 0 0 818475.9978 0 0 0 1016990.242 0 0 0 1198067.748 2212297.66 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1337260.263 0 0 0 1045629.382 0 0 0 3192638.515 1386889.927 2035743.727 1421928.978 0 0 0 1377340.014 658899.2285 0 0 0 849661.5923 1254885.088 0 0 0 0 0 0 0 1418782.534 471394.6561 896829.9284 0 672238.0364 0 0 0 0 0 0 0 0 0 0 0 0 0 543851.911 0 1466515.551 0 0 2474388.908 0 0 0 1003243.717 0 0 1645690.84 0 783882.1402 0 3672357.895 0 0 0 0 768682.9719 0 0 1667042.939 0 0 0 0 0 0 1169176.886 0 0 1285608.004 0 0 1092423.251 0 0 0 0 0 0 0 0 0 0 317095.8556 0 0 0 0 0 2197126.819 2968814.371 2441061.981 1506565.026 2229548.916 0 0 0 1580674.63 615746.11 920475.7967 0 0 3310046.404 0 2358606.184 860031.9386 0 1492491.275 0 1325503.845 2490539.805 0 1228862.236 0 2029491.572 0 0 0 0 0 0 0 0 0 C18962 Kelevan M+H Unique NA 630.7716 25.6 3 630.7908_66.7 0 2486567.851 4168281.192 3881031.598 3618620.864 0 0 918829.0156 475364.023 0 0 0 337797.5312 0 298321.6465 0 0 0 0 0 0 3281038.399 3316056.885 0 2967890.609 1376172.072 0 0 0 0 0 451891.3584 0 0 0 0 0 928534.5439 0 0 3233755.931 2000573.702 0 0 4395854.281 0 2612462.612 3290020.773 4803269.395 4568679.713 4394063.585 6952873.387 2626699.015 3916175.042 846951.046 538756.8855 0 0 499915.5727 0 825841.1667 2269908.121 362377.1797 0 861725.6428 1561553.079 1038785.586 0 871869.0065 0 720500.0106 1144705.089 1185206.975 1803819.724 0 755847.8326 359537.1716 0 1187436.976 0 446024.7588 0 0 0 2195485.774 0 345348.725 0 2371543.532 0 0 1575504.078 5788589.812 0 2149803.515 2489136.989 4227829.25 3693271.461 4452796.367 4124798.584 1510987.26 203780.3913 1025513.192 0 383311.9756 506060.9033 0 976621.1498 0 0 446374.8165 0 1196179.298 0 617670.1399 353722.5238 0 751812.703 554283.52 1370328.673 2621611.828 1625994.883 0 187788.9528 325988.2765 0 0 279899.4975 0 0 0 0 0 1540512.99 0 0 0 0 4855631.308 367353.2207 3167577.315 4874493.022 3867173.476 3908945.907 2679055.916 2574721.604 3491147.205 4241714.377 2248711.832 3223242.223 373423.787 1341121.369 236452.7141 0 0 0 554008.6249 0 249205.0993 2874328.148 0 0 0 850819.6929 0 940398.7783 0 1790328.997 1658002.344 0 0 1795835.245 244720.9316 0 0 0 556702.1224 0 0 1334710.836 0 0 262340.4265 0 0 4205509.708 3141733.016 2262006.163 2073290.259 2555163.673 0 C18104 2378-Tetrachlorodibenzofuran;2378-TCDF;PCDF 83 2M+Na Unique NA 630.7908 66.7 4 630.8151_70.1 0 0 0 0 0 1216728.21 0 0 0 0 0 0 0 0 1945524.148 0 0 0 0 0 288967.8699 0 0 0 0 1329675.423 0 0 0 0 0 0 0 0 1249553.781 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1482000.222 0 0 0 0 0 0 3165747.302 0 0 0 0 0 3409583.933 0 0 0 0 0 176969.7384 597904.0457 0 0 0 0 0 0 0 0 0 43066.06962 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1592688.989 0 0 0 0 2195876.636 0 0 0 1428563.631 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 661740.9995 183380.5098 359988.0346 0 611763.5001 0 0 0 0 0 1315582.426 0 0 5036930.577 0 0 0 0 0 0 0 0 591112.4961 0 1262915.706 0 759822.8761 0 0 0 0 0 0 531763.8709 0 0 0 0 0 0 0 C07459 Dichlorphenamide;Diclofenamide 2M+Na Unique InChIKey=GJQPMPFPNINLKP-UHFFFAOYSA-N 630.8151 70.1 4 630.8441_23.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248681.6736 207247.4255 0 0 0 0 237025.167 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164244.1626 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268562.7425 0 0 0 0 0 0 0 422987.08 0 0 0 0 90503.90828 728417.6995 87775.85452 0 0 0 0 0 0 0 0 181027.7531 0 201168.8471 613988.4092 0 0 0 0 0 0 0 0 0 0 0 0 0 C16008 T-kinin;Ile-Ser-bradykinin M+2H Unique NA 630.8441 23.9 4 630.8594_65.6 4763639.485 7372822.575 2626651.613 2332239.366 4343375.392 4083569.134 4898962.168 4609808.552 4680894.403 4864626.416 7427773.377 5008169.176 4335590.832 4502226.451 4260496.761 4692124.045 4711301.088 4631311.374 5158548.402 4650602.787 3626679.774 5229870.317 3381644.828 4640793.369 4218981.082 4350557.412 4670394.923 4185089.215 4875619.994 5435889.71 4836575.498 4935092.291 4724566.397 5145418.036 4943045.27 4494579.624 4090560.767 5163093.26 4502699.976 4782423.551 4708067.313 4840443.893 4697807.733 5277205.675 6573213.456 6024428.625 2266827.091 2374220.201 2008896.798 1836945.165 1550541.219 1704387.848 3765908.85 3824738.815 5550191.389 4996244.478 5340316.616 5595215.302 5669606.151 4680811.431 6355325.139 5490010.516 6540959.21 9531031.884 6340356.445 4939853.28 4873076.129 5166953.335 4369104.144 4748895.576 5267137.975 5207504.074 3192728.774 3400677.839 5128544.396 5058526.282 4909257.177 4289078.783 4798243.092 5251145.338 5132094.499 5412853.499 4947413.934 4961843.482 5050986.064 4286960.895 4930156.043 4682450.609 4801138.394 4760028.508 4708425.709 4574361.827 3889518.082 3567449.19 2232530.968 1339799.465 1700728.177 1949122.919 1920735.039 1668078.601 3455235.155 3404862.846 5376077.987 5211513.115 4918165.166 5693894.994 5162908.774 6000560.94 5415584.768 3277796.018 5137502.709 4482810.451 5701433.631 4863540.259 4470684.138 7335659.22 4996924.486 5331711.466 4693395.51 5190534.359 3079163.865 3528952.638 8153824.191 5139288.931 5120667.465 4797519.173 5554142.519 4616405.896 5339898.965 4357278.644 4829814.141 4566608.133 4341299.569 4612123.746 4562460.709 5082032.933 6650875.87 4751322.536 4874171.101 4838088.127 3485550.069 3493044.375 2413217.978 2861794.207 2248617.904 2853121.648 3641737.676 3773463.804 3748012.173 3754678.452 4512032.74 4553772.583 4215924.336 4211516.51 6662772.154 5825908.491 8421998.216 4666920.539 4881233.667 4352183.839 5775169.685 6928780.267 4415576.616 4607032.636 4567129.009 4223239.842 4486323.327 3722724.998 3483279.841 4396153.493 4519973.843 4676225.021 4238964.754 4138568.869 4672278.815 4597092.294 4736066.38 4216846.859 3710971.114 6075900.255 4559296.746 4079936.697 8225859.403 4343034.981 5627129.804 3989955.425 4158090.57 3207244.503 3061680.041 3686020.725 3692405.831 - - - - - 630.8594 65.6 4 630.9206_60.6 0 0 0 3676576.495 0 0 1178889.022 1728566.591 993411.9988 2302403.009 2513378.878 3353925.064 1047522.966 1342751.193 1257437.396 0 0 562564.1782 1447450.164 1794700.298 2457908.209 959437.2176 4569395.412 738654.6621 4918248.286 0 386494.1299 3270930.959 1178766.651 0 2096792.962 1393831.599 0 0 0 0 603445.7278 747852.658 1205343.965 978971.5247 646621.181 0 1405593.055 1377301.822 0 0 0 993435.5971 0 0 0 0 0 0 1287861.963 1624057.823 1397122.583 1595400.287 1241604.04 4235503.464 3696552.533 1042499.698 5063755.973 1087052.832 1441037.749 1063190.279 1772503.018 1809710.261 1982100.108 1458763.057 816649.31 708247.8462 0 0 3110594.794 1447989.557 569636.6663 1029674.333 947106.7964 3578099.086 1276184.715 2032718.366 850731.9098 1083642.608 666117.3174 1310317.219 1127860.901 0 2689182.454 859134.4802 531695.3491 729023.1031 0 0 0 0 0 0 0 0 0 0 1477489.241 734700.6333 740073.8378 0 1189477.896 0 831051.7483 0 0 1559755.528 740353.9957 1210212.266 861560.8134 830596.5095 909590.423 1407352.191 1191364.472 1209061.794 0 0 1023471.699 544393.8166 1045121.214 3577520.696 1091851.434 544556.7353 0 2223637.763 944489.3823 794229.5851 0 0 0 7179054.666 0 2131622.943 1795372.118 0 2898071.527 0 0 0 0 0 3054425.975 0 0 0 0 0 900017.4916 3075935.82 729990.7324 590537.6636 0 0 1098014.256 1768529.785 599665.4583 908040.5176 0 682325.1798 0 0 683184.7563 0 0 0 674112.6446 1072709.234 0 1308414.751 907079.0896 0 814958.2555 973162.4453 0 1069368.568 3071465.586 883762.2776 0 1331836.222 3929760.289 3371832.905 0 1139064.922 1410337.658 0 1201089.192 - - - - - 630.9206 60.6 4 630.9284_43.6 4823027.807 0 4854243.635 1943273.787 0 0 4121602.268 3716717.734 3820724.091 4777826.77 4393742.342 10500202.23 6810724.815 4698509.592 3723460.842 0 4843658.342 2845772.759 5245739.128 4682633.232 7137063.619 4041006.385 1571976.034 4845351.619 0 2292723.401 3384393.668 8217500.313 2832622.77 9708885.273 5507980.209 5464501.846 1310256.419 2987870.087 6627938.658 12238637.12 4651772.215 0 3198405.832 3537908.594 3488429.177 3044590.391 3486069.277 4081851.301 0 0 4840124.323 2537530.161 0 0 0 609339.7766 0 0 6669513.457 4234517.353 3331861.95 5664121.053 4932437.98 5352072.682 7074374.512 5410138.191 4146660.992 1708877.224 5203756.689 3732522.249 6358661.856 4292737.321 6542444.991 4444204.95 4880684.692 3656690.779 0 0 3595429.475 5658627.039 3913200.241 3242069.593 6716793.643 8639017.491 7514877.983 2842066.233 5708263.025 4148577.536 4302523.715 3119478.119 2979484.851 4806999.704 5039024.798 4150797.941 3971005.076 3987203.875 0 0 0 0 0 0 3853431.596 4991105.681 0 0 5928539.95 5471018.468 4136999.661 2045607.498 7052518.237 4061442.486 7364876.489 3878893.872 1623398.526 4524552.304 0 6843212.839 9033089.238 5993076.831 3369148.553 7840830.327 5125506.563 6430043.555 0 0 5947546.527 2616401.639 6529505.272 3547348.281 3930725.007 2580372.612 5371728.213 5764933.552 5686496.227 3630056.052 3628755.761 6494989.731 3116911.673 4478551.863 5096740.763 4402701.544 8487306.343 2640386.129 0 0 3838453.61 4824577.147 0 0 3309708.382 5923025.067 0 0 3177238.032 6376986.251 4172587.728 2393235.868 3958871.896 2266484.477 8237645.629 12923214.99 6610453.249 5384120.405 5002458.818 4647261.134 0 2395403.23 7415846.459 3529259.747 3982727.364 0 0 3618812.342 2783535.203 6371869.252 4878469.42 5315626.177 4738544.79 9683578.922 3577055.558 7754423.951 4813057.934 4156020.881 3913427.682 5140143.483 3194949.658 4763938.902 2386934.208 0 0 3993357.101 2117347.748 0 4371211.617 - - - - - 630.9284 43.6 4 630.9438_26.7 0 0 0 0 0 0 0 2202256.917 2529246.586 1698827.545 2240732.71 0 3883447.262 2102742.169 2426971.185 0 2454481.409 0 3294882.551 2889256.609 1965122.329 2896353.459 0 2811359.6 0 0 2384810.598 4508140.38 0 36794481.24 4551151.751 2385211.499 1194735.712 0 0 22221303.21 3220138.417 0 1891991.311 2890078.146 1970370.185 0 1991192.9 2107926.774 0 0 0 0 0 0 0 0 0 0 8265256.925 1994367.38 0 2423034.362 6547723.838 6679863.951 2914241.657 0 9115416.055 0 0 7800792.011 3168876.328 3325146.235 5642526.713 0 12780698.07 9184390.053 0 0 5111552.556 9232087.483 5812069.699 8607855.071 8565949.614 0 4007586.085 0 8286078.064 0 6876501.993 0 4139972.806 0 0 4001747.045 1947701.461 4309967.243 0 0 0 0 0 0 0 0 0 0 1032354.669 7144040.321 0 2693857.915 6353774.781 12524545.43 13743573 4250215.448 1860618.611 0 13236756.37 6112725.589 8935048.68 4869936.343 4672383.988 7056817.033 4574327.034 7021522.028 0 0 6187924.399 5028116.204 3577836.234 0 1866937.692 2755402.28 11581492.93 0 0 5195857.058 6179480.596 16486098.26 0 2904223.99 0 1621253.958 0 4765682.325 0 0 0 0 0 0 0 0 0 0 5170994.624 2100616.098 2173299.371 3010645.297 2603360.741 2076929.31 33689331.97 30064884.32 3866791.513 2129673.672 2872028.572 2788575.347 0 3411141.039 8734900.266 4968151.458 2802164.973 0 0 3315406.391 2427964.12 4001171.689 2398365.845 3767413.738 2966329.964 2307029.022 2356186.668 4875340.194 0 3257609.411 3250441.749 4269212.413 2229389.226 1933297.806 2522650.359 0 0 0 0 0 0 - - - - - 630.9438 26.7 4 630.9748_25.6 0 0 506025.7312 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1766315.549 1109605.063 2888271.146 3628724.3 0 0 0 0 0 0 2469559.498 0 0 2931564.595 0 1980916.479 0 0 0 0 0 0 0 1572633.115 1912135.299 2866846.146 0 0 0 0 0 0 0 0 2169335.013 0 0 0 0 0 3283913.611 0 0 0 2455863.212 0 0 0 0 1544422.525 0 1377627.57 0 0 0 0 0 0 0 1904550.626 0 1360889.585 0 0 0 0 0 0 0 0 0 1949479.631 0 2077787.354 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2934041.909 0 0 0 0 3265171.328 0 0 0 0 0 0 0 2579780.035 0 0 0 0 0 0 0 3854381.071 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5867865.292 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 630.9748 25.6 4 630.983_60 4023157.298 1401744.844 1406837.753 1407515.182 4476524.834 8151620.948 2882286.451 2812064.844 3072138.769 2730156.82 2668826.851 2268510.75 2973949.604 3295838.721 3169012.248 3315694.798 3682918.461 3469583.286 3082701.321 2631517.379 2511001.671 4221311.384 3280877.873 3360212.704 4628102.23 4743258.992 3235453.273 2277485.914 3556700.676 3621746.327 3532179.018 3300831.494 4120122.176 4326393.695 3670926.741 2799707.143 3084995.901 3889395.436 3185158.212 3738542.897 3797575.023 4861940.572 3493183.848 3605900.483 8564699.324 8579307.44 1378263.235 0 0 0 0 0 4818215.559 4626751.382 3498965.72 1621981.986 1570126.705 2359405.897 3793110.492 2505327.949 2678167.256 4277307.853 6055618.011 4355618.751 3477226.333 3222940.41 1788069.752 2198000.165 1507256.401 2316472.882 5186770.899 6515499.704 4204259.629 4316855.523 3662841.044 3628806.357 6033159.837 2150948.655 3405664.925 3442122.698 2832260.643 3940591.17 3781464.904 4490396.52 5709792.356 2538940.664 2979001.333 5278718.24 4333104.496 5623178.815 5737857.893 4741297.782 7251154.345 7382160.361 0 0 0 0 0 0 3181360.948 2918230.288 1988156.63 3659010.459 4523230.484 4931933.522 2680804.66 6270384.092 4120295.947 1119987.387 8617586.201 1112199.642 5350455.45 1398183.517 2223686.205 3454221.824 3502004.629 2123736.939 2513499.678 2612565.785 3025821.494 2842746.419 3033467.6 6139821.243 2934096.791 3197622.61 3203010.829 5859398.173 3992714.65 2077349.096 4128387.798 4002507.95 4523432.23 4637055.575 4153548.294 3259893.024 2433862.464 4805619.832 3115508.505 7888889.353 5400863.33 7120099.845 0 0 0 0 0 0 3073509.913 2978118.287 4271348.676 4313466.555 2698302.118 1783402.623 2749548.76 4671283.921 0 4739888.014 622961.5259 813682.057 6477676.473 3565345.119 3833975.676 4717335.095 6178185.422 4108295.059 3443519.007 1864689.218 1990623.209 6840788.237 4801860.532 2383094.697 1667459.319 889457.6414 4081720.26 6757861.853 5246534.344 2535186.427 7859726.076 3331856.871 2922909.899 4576802.714 5446888.635 1665878.371 4615962.377 4047283.396 4059571.468 0 0 0 2003263.034 - - - - - 630.983 60 4 630.9979_63.3 0 0 414335.9791 0 0 0 243977.2051 496808.4769 1076291.499 609967.5514 2856850.517 537797.5252 1459385.357 3964926.094 3567699.164 0 754110.1026 0 0 0 339174.6246 1914760.597 0 1276794.046 0 961637.9851 798956.6895 1586104.592 2816460.598 0 0 438100.0762 0 0 0 0 2081050.214 1648911.393 0 0 324516.6119 5644920.155 1047114.92 5106654.655 0 0 0 0 0 0 0 0 0 0 3018270.821 5379794.172 0 891926.295 1004729.42 0 0 0 0 1409209.421 0 1393469.289 1151958.066 0 0 1338087.377 0 800193.0945 0 0 8177298.643 633012.6483 0 0 0 906840.9089 0 0 753723.4088 0 0 0 0 0 14986421.84 1147195.942 1262635.166 0 0 0 0 0 0 0 0 0 0 0 600174.1255 616289.5171 1317648.148 1484584.739 443176.9886 0 784085.7367 579450.5615 0 4101457.641 6389134.234 4484071.729 0 0 1384741.886 260857.9507 89505.92836 676680.913 0 0 238463.5719 726695.8475 665209.9519 313470.8539 837261.5967 372040.9707 0 716271.9715 4436935.728 0 8819706.004 0 6286230.569 639252.1372 6017424.627 4042224.16 8894886.21 63780.92969 0 0 0 0 0 0 0 0 0 0 6752178.506 1207211.635 327483.4796 594279.1403 532643.9486 904577.9786 0 0 1126759.995 674771.0701 773245.1828 4674070.989 0 1320476.33 0 0 862634.7617 0 0 671674.1251 1339252.489 1651755.272 0 954418.4053 743507.068 10719617.92 724129.4801 790360.9006 13057349.25 767252.2544 4219094.176 1001424.982 2522161.85 1105374.247 809297.4085 0 0 0 0 0 0 - - - - - 630.9979 63.3 4 631.0446_23.7 0 0 0 0 0 0 133275.9876 342043.9497 329835.7922 0 0 0 411185.2928 0 0 0 0 0 0 0 0 0 0 0 0 0 257996.4882 0 154424.1883 0 0 0 0 0 0 0 0 199124.5762 0 287191.0018 0 0 0 0 0 0 0 0 0 0 0 0 0 0 562523.6932 0 0 187899.893 546966.2612 0 0 200656.6834 0 110233.8821 0 463342.6222 289757.102 0 255259.7242 136680.9444 0 426966.4428 0 0 0 0 0 0 0 433858.3416 0 0 0 0 0 0 0 0 0 0 268072.5511 175897.6223 0 0 0 0 0 0 0 0 0 0 0 502613.1967 80160.25387 467254.9251 0 457951.0911 414335.9479 195820.9457 0 0 0 0 0 0 212907.5325 662907.7301 0 488129.685 0 0 0 316306.0246 656153.0308 0 0 0 0 0 0 0 0 0 0 366533.95 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162305.4732 0 0 319266.7089 303177.6269 0 0 323685.7679 0 0 0 0 319925.0867 0 0 433765.4531 0 0 239543.2547 505296.2729 940843.5946 0 0 0 0 222373.3454 764762.7221 0 284049.8195 0 555839.1798 381036.1244 0 0 0 0 0 0 0 0 C11599 IAARh123;125IIodoaryl azido-rhodamine 123 M+H Unique NA 631.0446 23.7 3 631.112_24.4 0 0 0 0 0 0 233773.8478 606138.4699 756323.2471 524526.5775 462224.2815 404976.2311 1206991.3 833956.4767 936757.5515 824114.7935 238244.1772 716293.669 1176931.839 463573.0346 607297.157 699429.0854 0 513490.4207 0 0 572265.3614 1958734.697 542439.5065 0 630387.7951 438768.6211 0 561875.7473 578117.2483 0 399436.0844 316202.2686 341725.9906 581299.4628 380219.5329 170017.6261 287875.669 305970.5127 0 0 0 0 0 0 0 0 0 0 596940.1254 393681.0642 0 497942.1139 584389.1679 660844.3838 681967.2832 562690.3758 736969.9986 1735344.197 347305.8303 772188.3852 566503.4337 371628.8684 603189.3219 430950.1182 872615.219 520382.7563 0 0 578842.8117 464647.7777 960663.9954 441526.4446 688412.5213 353457.502 706138.2486 490417.8207 746175.0259 652868.1702 1127539 411451.7521 579227.2912 265084.0834 511743.0428 455817.3121 595178.0655 666629.428 0 0 0 0 606419.2141 0 0 0 0 0 348591.4217 352527.7174 336795.0039 521304.9871 681417.7039 1304576.159 1980527.076 883439.5535 473977.8813 217710.3937 611131.1892 264063.1337 629988.9986 536819.3144 609792.7276 1144726.717 758718.5841 748345.7735 0 0 638943.5457 649047.7376 1012744.496 599212.2186 920968.1368 314175.4653 589889.3006 388788.7345 361585.5793 343043.4145 1030780.418 1132337.13 605535.7996 353442.2319 181865.1298 443757.9326 711789.7747 673657.3339 0 0 0 0 478321.0236 0 0 0 0 0 947605.7979 286601.2213 527588.5957 254385.2868 400310.7827 303011.2828 696473.3944 0 750615.1954 539623.1811 1073651.759 298543.865 0 347900.644 764746.2758 405923.42 788355.179 0 0 830582.9808 446797.8061 1029782.141 883111.0509 616815.9472 700779.4251 1250978.29 740163.1815 815302.2097 1157210.861 685784.2602 532293.8324 747652.6597 824939.0442 263495.6222 466917.3949 0 0 0 175014.5637 783098.0124 0 C08567;C20672 Prebetanin;GDP-4-acetamido-46-dideoxy-alpha-D-mannose;GDP-N-acetyl-alpha-D-perosamine M+H;M+H Multiple InChIKey=OZXPZOHWSFDUDY-UHFFFAOYSA-N;NA 631.112 24.4 3;3 631.1438_64.5 0 0 0 0 465314.0437 273238.4622 1685352.876 0 1165964.458 0 0 0 0 1205466.546 0 0 0 0 218473.4429 0 0 0 0 0 1048860.542 1082406.727 0 0 0 0 0 0 984695.6871 0 0 0 0 0 0 0 0 0 434307.1459 0 769674.8958 1209649.509 0 0 0 0 0 0 0 0 0 687421.6039 0 0 0 0 703330.4632 0 0 0 385695.8198 863356.343 1733449.372 0 0 0 0 106215.1958 0 0 0 0 0 1093797.585 0 0 0 0 43258.97895 0 205668.6162 215994.9888 0 0 0 1053255.638 0 0 309725.538 254490.4716 478072.0982 478992.4742 0 0 0 194776.2229 554440.1292 0 386865.1764 81439.11895 1406626.123 770256.0784 108664.6715 0 0 0 437732.6667 0 323162.4834 0 0 1507176.754 136817.1295 0 517043.7683 0 0 0 0 0 0 1857756.568 0 0 421995.3611 0 640011.9901 118393.772 0 0 0 0 0 0 667479.4428 359886.9383 268807.0904 388940.8017 0 0 0 0 0 0 0 0 704852.3967 0 0 360116.8459 0 274053.7326 0 0 0 0 633210.4736 222428.5777 1451852.675 1483795.234 0 2235932.209 0 0 0 376451.3569 1249330.649 0 0 0 0 1025456.071 0 0 1015254.418 223637.2298 0 931377.9571 0 0 0 1226450.105 1028250.531 0 0 0 0 C03691;C04491 CMP-N-glycoloylneuraminate;CMP-N-glycolylneuraminate;CMP-Neu5Gc;Cyanidin-3-rhamnoglucoside chloride;Cyanidin 3-rutinoside chloride;Keracyanin chloride M+H;M+H Multiple InChIKey=AOOQVSNKZOZOHI-LBTQWYOJSA-N;NA 631.1438 64.5 3;3 631.1539_23.5 0 0 0 0 0 0 0 0 963243.342 0 0 0 0 0 0 0 1022501.994 0 242055.8823 112883.5491 0 0 0 0 0 0 104328.411 0 0 0 354604.0186 0 0 0 183694.8279 0 0 0 193884.5688 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1469813.881 0 0 0 0 0 292554.5746 0 0 0 247018.9776 286843.7394 0 0 0 0 0 109128.4106 0 0 0 0 483340.9933 283660.2258 162590.1607 0 1184649.086 0 115264.7872 738738.1642 230014.909 161503.9577 0 247616.1657 0 148029.6764 0 0 0 0 0 0 0 0 1837973.576 0 0 0 442931.0738 151253.3012 1030565.859 0 0 0 0 0 310644.398 113658.1302 0 0 0 211646.6912 68303.06536 118394.4387 0 0 0 0 0 242186.8296 441544.4613 636896.3239 0 0 99720.10769 0 0 0 531250.153 0 0 116019.223 0 0 603472.5453 455248.814 0 0 0 0 0 0 0 0 0 0 588090.7101 93983.92826 99913.71878 121821.1202 112702.5184 82842.86546 0 81225.4965 0 328592.6885 1146281.238 195975.1816 0 183940.0482 0 135324.8763 0 0 0 1039439.284 166247.4039 0 195552.5624 0 203929.5889 2738170.177 101333.7905 0 0 153438.8276 0 162817.7118 0 271516.3225 258374.0749 0 0 0 0 0 0 C03691 CMP-N-glycoloylneuraminate;CMP-N-glycolylneuraminate;CMP-Neu5Gc M+H Unique InChIKey=AOOQVSNKZOZOHI-LBTQWYOJSA-N 631.1539 23.5 3 631.1914_24.4 468873.1028 0 0 0 1589872.509 1310553.522 6551149.272 152905.3917 53707.65749 294021.2203 361934.1384 5041475.624 235138.6215 0 4243776.083 52071.89212 7622152.185 0 355389.7379 756465.3195 159327.4044 569529.3141 258645.5178 2492814.725 1940656.072 2197427.583 169237.8715 265800.7862 59774.69196 3268059.315 972895.4492 447890.0199 289275.144 0 120078.9444 399693.3235 1192578.095 80406.2781 438882.3303 256560.9079 0 121207.0815 73102.64465 193741.5457 0 385208.4444 0 0 711869.8242 0 0 0 660880.6261 175386.7704 391283.8702 2466554.736 1348932.079 1384522.47 823207.272 0 0 1380165.849 646637.2178 0 1135371.345 1411420.047 7683777.147 870928.3838 0 1165449.444 1090916.04 1161929.319 3078104.619 4998466.993 671963.9393 0 1722963.643 0 752760.3379 0 0 0 191965.5237 0 2152030.805 0 6133372.122 0 357100.916 867798.419 1064801.337 1152989.845 1050322.505 3769057.251 0 0 0 44267.022 0 0 828637.7765 2896788.579 239703.2021 307326.6129 365287.2451 1954348.955 213040.9722 554700.3422 0 890543.9898 238464.5371 678811.0933 805412.0056 1223597.777 69125.55772 149356.2687 504555.26 2171539.447 418119.9967 121189.3563 8430626.925 11943430.48 428440.8304 533867.1241 1489334.039 703424.9205 417705.7336 207623.4739 578051.2168 286062.1762 397424.2553 507549.0441 466747.3362 732496.6586 913865.5361 834417.0675 791432.0007 475191.8421 792558.8513 828362.594 482845.8571 1081898.716 562060.3861 0 223625.7611 113101.4079 0 0 216879.9083 1269515.274 0 2002906.422 2945022.083 184839.9143 413402.9549 401230.9642 1763161.808 713316.1169 1923615.749 3111252.515 262151.8751 469374.2564 0 289656.3482 0 989538.737 423495.6591 5177555.992 5465443.603 0 0 222382.9724 399509.5249 5711102.187 2233515.853 330477.4512 814562.6866 0 272992.5801 1794530.204 300789.9337 2256837.11 363720.8021 0 532629.3685 360909.1965 563550.427 0 0 181572.2452 331889.0315 C08437;C14324 Vicine;Diazinon 2M+Na;2M+Na Multiple InChIKey=KGNGTSCIQCLKEH-UHFFFAOYNA-N;InChIKey=FHIVAFMUCKRCQO-UHFFFAOYSA-N 631.1914 24.4 4;4 631.2466_23.6 0 0 0 0 0 0 37466.39298 72997.18466 277026.6029 76894.75022 52909.59704 124240.7288 176039.9037 58090.86518 157138.4457 83198.10832 240712.1995 107222.0346 118786.6521 74553.92875 109010.0198 105289.9021 531954.2172 100963.1549 0 0 485665.7068 190669.2229 0 0 547581.1567 143287.8479 0 139626.0644 98483.77501 0 119230.0389 213043.373 54888.18734 291663.0246 128463.1497 146653.1863 121976.7549 85839.33367 0 0 0 0 0 0 0 0 0 0 153843.836 0 0 134066.3245 165347.9688 162410.3752 110096.3865 246506.4773 107523.8292 0 99022.84346 178710.8914 187031.8547 105677.0186 207778.0267 94751.22041 198354.634 150039.0734 0 0 92123.09244 160697.0008 130986.643 251248.4547 160965.2043 204760.2384 215886.69 147805.2644 152992.6393 152345.091 174972.015 273734.7882 416240.0195 277780.6345 205665.3419 109413.5657 210066.0754 208195.3061 0 0 0 0 0 0 0 0 0 0 152638.8349 284848.3731 98945.2719 0 130424.4334 329239.4426 385306.7757 123076.723 1098815.326 141973.0407 171488.1084 0 530729.5986 125962.5885 182404.5597 155342.1592 133721.9353 0 0 0 81446.31288 198312.1029 126013.0629 128289.8045 318573.6485 0 336265.1946 109591.2193 134867.1667 0 330175.4255 243741.0843 369690.3184 0 0 138822.7969 186320.2514 140414.9478 0 0 0 0 0 0 0 0 0 0 123358.2341 88139.20229 0 0 38875.28116 0 0 1704521.242 115673.6207 0 127382.856 123927.7307 0 143004.7437 345085.3715 174385.3956 160313.131 0 0 0 238388.0135 302185.5408 97102.37813 0 125212.1272 348750.5239 153949.9381 454430.9558 0 165744.2165 180544.8443 135868.7588 0 0 734527.2277 0 0 0 0 0 0 C05786;C05912;C09293;C09303;C09496;C15485;C15579;C16641 (3Z)-Phycocyanobilin;(3Z)-Phycoerythrobilin;Angustibalin;Helenalin 6-acetate;Arteglasin A;Linifolin A;2-Deoxymugineic acid;Flavanone 7-O-alpha-L-rhamnosyl-(1-2)-beta-D-glucoside;Irinotecan M+2Na-H;M+2Na-H;2M+Na;2M+Na;2M+Na;2M+Na;M+2ACN+H;M+2Na-H Multiple NA;NA;NA;NA;NA;InChIKey=CUZKLRTTYZOCSD-UHFFFAOYNA-N;NA;InChIKey=UWKQSNNFCGGAFS-XIFFEERXSA-N 631.2466 23.6 4;4;4;4;4;4;4;4 631.2761_23.7 0 0 0 0 0 0 181208.6901 277780.5787 288263.6942 444826.6856 230329.2311 318717.9109 427404.7572 307962.1122 326266.5359 303900.3113 423852.9071 376303.6335 382362.6606 325962.5008 300515.4773 267771.2239 0 466183.2659 0 0 257911.274 448795.3987 297399.8431 0 489407.4076 357563.3809 0 305785.0968 298357.2344 0 389253.4782 359340.5639 252876.9865 297278.6935 302020.7511 469913.9375 328180.9315 230097.5761 0 0 0 0 0 0 0 0 0 0 533321.7646 291703.3924 0 85907.01316 311032.174 236517.5296 380706.6998 277551.8013 431196.8712 0 185635.0508 589561.4019 314142.1103 178783.819 472386.6623 65897.29631 490095.0535 538015.8714 0 0 214130.1987 319387.666 201247.2117 232908.6633 309455.2475 247627.7759 575768.3884 318560.0399 469494.4985 388118.2091 446530.1385 565366.0159 388767.4519 147351.9114 318113.1761 381577.1107 525634.0782 301008.3001 0 0 0 0 0 0 0 0 0 0 218039.843 477937.5059 0 118713.2478 218291.1562 516400.5028 669225.2299 718745.3003 576918.0128 263616.9929 306697.6934 288421.0433 630440.6372 493009.912 506527.9384 105125.6488 422910.5516 1324303.05 0 0 1633802.424 230601.9562 531090.9695 0 309750.0136 520959.6377 309506.5095 239571.1417 175869.9755 428536.7029 775752.9438 1004380.564 343083.8064 0 224828.8505 437522.9266 344969.7207 657565.4307 0 0 0 0 0 0 0 0 0 0 226009.4259 0 231063.145 262805.9693 284209.9899 271246.0892 0 0 287320.9828 206809.2399 207414.9655 440401.3984 0 505137.3927 899841.6939 425342.3393 502266.0589 0 0 395531.3736 478631.8928 428916.6351 226195.891 443253.285 268035.5719 533473.2249 297361.4996 909113.471 541015.3381 617594.1544 617042.1948 968719.959 583567.1326 0 0 0 0 0 0 0 0 C09357;C09458;C09598;C09615;C09659 Berbamine;Gyrocarpine;Oxyacanthine;Pycnamine;Thalmine M+Na;M+Na;M+Na;M+Na;M+Na Multiple NA;NA;InChIKey=HGNHIFJNOKGSKI-UHFFFAOYNA-N;NA;NA 631.2761 23.7 4;4;4;4;4 631.2987_23.2 0 0 0 0 0 0 138901.4655 58192.3991 28411.29128 0 28228.64146 37311.32725 75482.61864 43546.90938 91979.28414 53475.11615 126268.9065 0 47725.96977 170565.0013 142582.5619 24678.58815 0 79488.66606 0 0 38525.57031 183756.0472 0 0 0 56713.63802 0 102506.0564 43285.09328 0 75976.70983 218649.4588 39110.35596 0 93112.82984 70699.04857 0 293021.1707 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 61387.81562 667382.1146 225669.8044 0 0 0 633422.3326 156550.4339 0 0 0 249481.587 270423.4671 0 1274040.248 0 0 74236.69359 0 0 0 513551.1421 587570.4528 0 0 381692.8324 0 735438.2988 0 287309.2127 0 0 112838.5011 0 0 0 0 0 0 0 0 0 0 0 203009.5663 0 0 67755.88721 96984.16058 243976.6583 638117.1916 981155.9392 0 0 0 0 0 0 62904.53312 0 1300946.341 0 0 0 114849.6538 0 880170.3653 0 202397.3575 639518.6226 0 0 0 0 0 0 0 0 269688.0554 154869.3124 0 0 0 0 0 0 0 0 0 0 0 39336.57193 129460.1521 689537.8713 0 0 0 0 0 0 90151.56488 0 0 0 326256.7758 377160.4498 0 0 0 0 162072.828 175507.8953 0 92411.23571 0 0 111265.8063 1403927.453 0 0 111140.258 77167.47517 53320.26556 308854.381 118867.2601 0 0 0 0 0 0 0 C03755;C05202;C05317;C06516;C06518;C06520;C07597;C08018;C08659;C10580;C10648;C12329;C15018;C15362;C17364 3-Deoxydihydrostreptomycin;3-Hydroxy-N-methyl-(S)-coclaurine;(S)-3-Hydroxy-N-methylcoclaurine;Nororientaline;(R)-Norreticuline;N-Norreticuline;(S)-Nororientaline;(S)-Norreticuline;Ferroxamine;Ferrioxamine;Desferal-iron(III);Oxycodone;Inuline;Anthranoyllycoctonine;Cephalotaxine;Balfourodinium;(RS)-Norreticuline;Norreticuline;3-Hydroxy-2-nitroestra-135(10)-trien-17-one;2-Nitroestrone;4-Nitroestrone;3-Hydroxy-4-nitroestra-135(10)-trien-17-one;Clavamycin D M+ACN+Na;2M+H;2M+H;2M+H;2M+H;2M+H;M+NH4;2M+H;M+2Na-H;2M+H;2M+Na;2M+H;2M+H;2M+H;2M+H Multiple NA;InChIKey=DAUPWJBRVZCBQB-AWEZNQCLSA-N;NA;NA;NA;NA;InChIKey=MZFKJKOHYACYNT-UHFFFAOYSA-N;InChIKey=BRUQQQPBMZOVGD-XFKAJCMBSA-N;NA;NA;NA;NA;NA;NA;NA 631.2987 23.2 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 631.3617_65.5 0 1379318.032 1899161.267 1707962.539 2082517.529 2050283.12 2195600.388 2581480.756 2784310.692 2818003.571 2223289.274 2739591.815 2108170.147 2344798.846 2737490.512 2110196.74 2206274.601 2199631.402 2388848.552 2499293.696 1899348.043 2478915.702 1435994.909 2347711.754 2446579.708 2175301.404 1827077.474 2821329.268 2259676.572 3316521.222 2563103.018 2716538.213 1895493.459 2327403.096 2538187.831 2734562.017 2502324.851 2488485.111 2167748.107 3999250.814 2707682.586 2082603.124 1856661.134 2433961.406 1992273.546 2316941.727 1352255.319 1868274.068 0 2627016.489 0 0 1910364.072 2289141.15 3098011.552 2742142.856 1570450.522 2816651.591 3105758.266 2555337.999 2366702.868 2238129.948 2931239.345 1683637.954 2534396.71 2557398.229 2273740.138 2066381.708 2533430.311 2144529.33 2715581.508 1966975.116 2006208.309 1660055.946 2385056.504 2760289.999 2090304.501 1834008.456 1783315.297 2639302.064 3244989.009 3125043.644 1509473.536 3009583.171 2240240.719 2182568.694 2285209.13 1986613.553 2366631.029 2347116.415 2287460.33 2226918.35 1889585.594 1898811.689 0 1884917.856 954984.7913 0 0 0 1874547.452 1776964.547 2054023.152 2828186.04 2438744.684 2669452.538 1781760.804 2247139.138 2914814.897 2008866.812 2542172.916 2640659.946 3179763.061 3239908.943 1769976.886 2078546.993 3275868.398 2256966.099 2410330.691 2776395.095 1928976.715 1585407.712 2629904.702 2655350.092 2215286.461 2543842.953 1989640.597 1416345.882 2083810.163 2882206.209 2171799.762 2377836.058 0 1905583.525 2307319.077 2306865.629 2460713.768 1866174.298 2637412.938 2657537.734 2393502.01 2005560.401 1123593.008 0 0 0 1837875.485 2201558.871 1874887.691 1879184.547 2606237.761 1618861.858 2073082.589 1770596.151 2141721.093 2544943.742 3745843.501 3757552.774 2053849.35 2543742.424 2312299.27 2044212.529 2641313.02 2294160.445 3780185.814 2065481.394 2356955.754 1927783.569 1751465.166 2067180.759 2054485.762 2315525.309 1905657.871 2640007.303 2180791.091 2891253.25 2518505.635 1816975.596 3105937.128 2948715.923 2984978.914 1922281.105 2537747.635 1711674.377 2614931.583 2539371.916 2387403.795 0 2806046.394 1698031.377 1485808.412 - - - - - 631.3617 65.5 4 631.3774_42.1 15338824 253610.7504 96114.89719 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2998515.582 0 0 0 0 0 0 0 0 0 0 0 2792113.241 2575296.138 4110517.795 2844721.936 3440189.852 1247575.582 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1473098.875 3090558.48 10825745.7 2974506.251 0 4686521.897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2191180.115 0 0 2496754.76 1661816.766 2611902.462 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1600736.072 1585218.996 2501998.131 9584076.381 C08518;C13847 Belladine;CP 339818 2M+H;2M+Na Multiple NA;NA 631.3774 42.1 4;4 631.4289_29.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300925.9501 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23376928.88 58558.39635 0 0 0 0 10809676.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1892671.585 0 0 0 0 0 0 905483.8635 0 0 0 0 0 0 2355485.687 0 0 0 0 0 0 1974977.39 2343777.697 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1230098.324 0 0 0 0 0 2185842.284 0 0 3413121.813 2057447.454 2664122.86 0 0 0 0 0 0 2005551.208 0 0 0 3651137.323 0 0 2851902.836 0 0 2254386.157 0 0 0 2309882.807 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4784358.367 22380817.75 0 0 0 0 5260043.617 5657781.769 7876629.852 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 631.4289 29.3 4 631.4469_25.8 0 0 0 0 0 0 6013445.82 10376969.55 12928761 10493684.64 12021273.47 11840928.75 27673001.76 12363593.84 16687713.39 13138220.83 11137660.62 14410071.08 25510207.14 14314065.81 11012428.17 10257233.58 0 20099753.26 0 0 10582803.5 30448241.35 7005258.678 5862397.516 25764243.72 10653138.23 0 12230904.6 13177483.33 3966798.196 15645824.59 7449933.609 6817738.703 15698257.2 12515934.6 11003451.14 11395016.48 11139487.46 0 0 0 0 0 0 0 0 0 0 22898089.72 8385029.804 0 11447616.33 16333309.88 12726619.41 13003003.86 11057423.38 12295013.04 4902488 11840402.19 24665990.4 13981358.12 11623865.59 16530764.53 5390162.283 37401406.24 17656822.22 0 0 11435813.57 15729659.73 14331077.18 10403727.74 11517360.1 6856772.282 14881522.5 7586381.833 20623329.9 13670511.15 19359535.57 13338515.5 10740361.48 9242788.521 9567744.247 6529137.462 8832887.641 13722414.14 0 0 0 0 0 0 0 0 0 0 11319911.36 16669852.3 7110509.331 5729590.422 14820372.79 26391236.7 25860239.56 12599397.23 11697662.19 6748140.91 11509042.37 12616289.18 15980719.91 10395983.27 9817451.576 16690486.92 12888204.36 11523451.71 0 0 10674572.12 14124036.57 13614530.81 10779264.45 7404202.449 9338249.591 25037395.99 10441750.79 9012357.129 9373352.128 32224723.24 21365986.74 7156752.64 8137812.379 8417360.391 11160173.01 12631956.05 14168675.94 0 0 0 0 0 0 0 0 0 0 12918940.51 13618083.06 11650921.45 8271127.457 11026106.63 7533987.662 7230083.744 7626153.303 14970253.64 12162003.24 11282588.76 9257751.534 0 12012113.19 32540281.67 12032857.64 21728395.64 0 0 11806200.58 10107889.78 16652866.07 11210049.2 11821827.8 15951650.81 21067944.54 10623767.34 33589429.4 8658862.969 15010419.36 12347864.36 15964721.88 11007166.94 9690114.757 7428651.312 0 0 0 0 0 4123425.832 C11791;C15887;C15902 Bremazocine;34-Dihydrorhodovibrin;Hydroxyspheroidene 2M+H;M+2Na-H;M+2Na-H Multiple NA;NA;NA 631.4469 25.8 4;4;4 631.481_26.4 0 0 0 0 0 0 1166551.944 0 2474023.378 1102444.318 1992085.468 0 6220378.978 0 1856503.089 3665779.23 0 2696736.204 3903304.85 2540086.688 1508598.598 2553357.935 0 6188597.951 0 0 0 8639875.4 0 0 4901719.41 1244202.902 0 1307751.933 3080831.98 0 2699457.853 0 780582.0291 1788877.996 1554251.742 1988673.789 2184959.127 2090110.127 0 0 0 0 0 0 0 0 0 0 3033512.06 1340432.807 0 2169897.209 0 0 2657362.011 2274795.855 0 678724.6696 0 3166169.246 0 2634833.042 4495373.557 1997118.828 11985514.49 0 0 0 1714502.067 3330912.948 0 1470709.034 1972799.993 1446871.177 3500303.555 2867148.97 3352755.118 0 3940468.668 1710380.728 1953447.538 3238797.576 0 1338224.772 0 0 0 0 0 0 0 0 0 0 0 0 3931819.217 4997498.389 1150295.481 1087201.368 0 4475060.97 0 1908353.105 0 825545.7589 1912015.131 2728883.359 2519134.83 1707550.756 1265491.944 2513546.656 0 1639018.755 0 0 3451147.3 1832473.268 2782605.941 1473033.054 0 1810747.396 0 0 1676724.798 1604908.9 5283730.314 8042178.53 2279019.131 2418505.813 0 1393907.754 5284147.393 4814181.662 0 0 0 0 0 0 0 0 0 0 4302341.14 1592868.279 0 0 1949506.056 1174236.061 0 0 0 1288530.709 1764892.925 1493545.182 0 0 3123032.417 4032793.557 3765011.142 0 0 3664147.998 1658528.965 0 1633392.429 3005300.47 1623893.771 3459854.422 2171011.968 10956072.05 4532702.44 3404164.536 2476846.485 2631457.193 2485889.571 1926951.521 0 0 0 0 0 0 0 - - - - - 631.481 26.4 4 631.5811_23.4 0 0 0 0 0 0 115373.4215 250728.6758 170175.2645 130996.4204 153396.2675 129930.6145 155053.6819 0 213258.7439 167725.7509 240077.8253 228419.2107 213753.2368 199894.7262 116076.1819 183774.2944 0 324614.4939 0 0 114690.6723 220201.751 0 0 195148.5803 223378.1141 0 225552.4035 247779.7377 0 133585.253 143018.1752 92714.473 142264.0119 156012.6985 186730.0609 199429.6334 136118.415 0 0 0 0 0 0 0 0 0 0 552583.2852 220311.167 0 262389.2869 272362.418 289821.951 220444.8586 156420.3453 99309.45708 0 0 350716.8357 449303.904 0 233038.4106 136284.0313 358841.8771 532353.256 0 0 0 0 559988.0958 0 351290.2678 230688.9773 361046.1501 17951.23822 497565.9157 405428.8117 722285.7643 805562.8508 287238.2298 0 347035.0739 125311.49 114051.9049 221375.457 0 0 0 0 0 0 0 0 0 0 59604.6196 482716.7275 0 0 0 864188.2863 470622.7816 204479.1791 313580.8234 0 491804.3578 358766.6596 0 124417.6003 141921.2929 635324.8113 0 442795.4018 0 0 292392.3312 0 404277.3096 332262.86 131011.6531 137682.4974 154355.077 125220.8108 242002.0821 171347.7007 452484.009 143991.8016 623657.2728 0 0 177718.7719 181222.3246 296329.9227 0 0 0 0 0 0 0 0 0 0 270258.2567 0 192295.6767 433479.8958 984465.4374 21386.19604 0 0 0 20106.06735 0 48417.35609 0 149304.052 241903.1376 249318.6655 570692.3287 0 0 0 0 381109.4268 0 300795.2784 317232.504 377830.9174 88547.56656 249423.2928 143485.3623 291014.8916 312053.1718 661232.8023 206461.6424 0 233617.7896 0 0 0 0 0 0 - - - - - 631.5811 23.4 4 631.6074_23.6 0 0 0 0 0 0 143476.8174 298979.2446 308875.0435 251985.9058 245572.7625 336536.384 434881.6937 730265.2041 459409.4006 430427.2515 115806.8324 282127.1391 319444.7537 476684.3664 326106.7868 204246.6182 0 657966.5131 0 0 225551.3649 424765.0997 382741.2717 0 476080.6917 616810.0173 0 317491.4554 265218.1241 0 380520.3539 237419.1918 223658.2179 382528.7609 432510.9378 141349.9086 282262.2096 121157.4218 0 0 0 0 0 0 0 0 0 0 206135.0556 163634.9565 0 406663.405 264375.6533 313710.8444 195895.0332 203931.0582 520977.3437 0 224610.742 440747.2352 321359.1005 294290.0818 563383.1565 157135.3997 392938.3311 670287.8748 0 0 110792.1383 341009.603 329464.1802 504563.5612 420353.0662 117331.0918 535738.2389 222395.6782 724431.2242 349904.8284 530302.3907 336302.371 403100.8882 130744.9767 447382.2456 196567.4316 287337.2424 271321.8527 0 0 0 0 0 0 0 0 0 0 181272.7527 456587.383 250390.4393 226793.1491 340678.7373 683130.5138 422644.1643 367802.3272 208572.2354 141389.9512 349886.6049 309967.6929 374227.3623 235577.5928 252580.362 516367.6122 775620.0917 309999.872 0 0 432136.2559 495119.2469 217068.6694 197868.9884 386657.7943 464755.0374 572080.1765 161927.174 195460.0735 300882.426 604984.3468 431990.3581 262424.2391 247371.7241 200051.3395 211258.094 549428.6008 447880.6932 0 0 0 0 0 0 0 0 0 0 318279.1361 208538.626 115672.1769 219281.0763 278415.2845 133643.5107 0 0 330588.5307 456584.6177 209810.886 645693.1515 0 274346.1701 367464.9536 389194.5422 377968.8919 0 0 483138.2655 271301.3926 454541.2376 433859.2195 269041.5577 434608.2824 456120.2398 282346.1737 536426.7244 326197.6751 780664.759 281983.8472 470940.3333 240148.669 209653.5445 198014.3951 0 0 0 0 0 0 - - - - - 631.6074 23.6 4 631.6414_23.5 0 0 0 0 0 0 0 234651.8521 120579.048 135050.063 327885.8369 147654.2438 212050.4346 458263.0231 415194.0614 153681.4511 138396.536 0 203808.8238 159750.8409 120721.283 0 0 240614.9143 0 0 308594.6365 331315.2804 165362.1504 0 538730.6048 207440.2316 0 153832.7501 320803.3715 0 355196.3479 150292.447 117167.5001 214422.9931 0 186539.475 108561.9351 131902.0681 0 0 0 0 0 0 0 0 0 0 108926.6952 414785.3264 0 148408.5877 232851.4306 124094.7579 254034.787 366656.7532 186982.9444 441296.6144 141261.5 348336.0441 523882.5682 457094.8563 225081.1657 159833.5028 237539.6525 182367.6599 0 0 235546.0301 201065.8931 256909.8823 29988.58409 380990.2175 156929.2326 89448.32357 465350.5925 515434.2772 92715.91931 298546.443 166563.583 230208.1791 57098.34774 191237.8209 92673.32387 237841.5161 425971.3958 0 0 0 0 0 0 0 0 0 0 133205.5792 99045.26033 846641.5813 965716.114 715306.4429 0 382063.5413 0 307527.2185 538577.3586 434593.0047 246774.9889 238355.8674 61070.96131 387666.7223 467197.0703 0 318834.9869 0 0 0 517088.5328 169620.5159 0 619701.2697 126708.3956 1174861.758 398324.4376 233911.9239 0 360751.9374 595603.8603 130869.884 0 69393.93809 80194.43544 524985.794 569921.9761 0 0 0 0 0 0 0 0 0 0 111823.0363 89610.94788 103763.5132 0 104114.1261 126620.7632 0 463521.4657 564848.2506 258284.2009 213841.7311 191365.4127 0 0 136084.4317 296313.5036 351832.461 0 0 0 247974.1495 627619.4746 1047904.051 408894.6233 366733.0005 351606.1717 414135.1849 358654.6764 0 0 235556.3558 199365.6535 267827.6464 0 0 0 0 0 0 0 0 - - - - - 631.6414 23.5 4 631.6914_23.9 0 0 0 0 0 0 0 200293.2686 179371.1682 0 0 404299.9942 0 0 0 0 0 0 0 0 84317.61537 0 0 380586.5533 0 0 217220.3169 0 0 1870977.522 96245.68911 0 0 284472.5808 39220.58297 1406149.878 0 30554.12277 424767.629 0 0 0 42411.94096 128057.8376 0 0 0 0 0 0 0 0 0 0 492615.528 0 0 1189816.225 762536.9536 867117.7751 1601481.557 255115.3331 0 0 122108.484 0 137038.1535 100623.8709 197647.3629 0 0 0 0 0 0 152638.2312 492703.7208 133587.4032 93106.21609 0 1254034.406 149051.4872 457174.9507 0 59665.15232 0 358406.9632 0 0 144755.6162 260181.0384 0 0 0 0 0 0 0 0 0 0 0 200755.1055 0 0 0 788858.2756 122385.9019 884499.9844 943555.4233 0 0 323395.3652 110796.0866 599708.0006 0 0 340491.6358 1008231.292 0 0 0 316856.1045 0 0 0 481492.4364 146765.2841 180059.3295 0 787161.4519 0 0 0 0 0 93897.13865 0 178416.7319 416925.5215 0 0 0 0 0 0 0 0 0 0 91488.99503 304782.9824 404731.0743 164211.3819 0 69858.88516 1117668.82 2172347.131 0 265839.2872 421787.4887 0 0 0 251801.9484 394887.7801 321232.054 0 0 198040.6443 242217.0585 485410.4652 0 0 206271.2239 103339.2092 200394.7758 194022.8574 264817.7574 0 0 155957.1203 292841.1241 87363.52937 694610.4394 0 0 0 0 0 0 - - - - - 631.6914 23.9 4 631.7235_23.9 0 0 0 0 0 0 90399.24884 204559.5286 175497.9249 0 240514.9036 228071.093 284250.2024 250449.0373 365101.1482 715970.3049 100575.8194 175046.3394 288947.4846 436718.191 240941.6568 0 0 252998.6388 0 0 133536.6436 759074.0903 155033.2521 0 257942.9604 428974.7666 0 304831.6517 142701.6154 0 161896.6252 208079.7341 112140.2209 492677.127 349284.1998 302963.4424 190406.2433 249458.6316 0 0 0 0 0 0 0 0 0 0 722145.7135 154417.68 0 270220.3379 688718.9298 0 250616.7097 274393.1502 0 96429.48329 446905.0789 263202.0614 159652.3706 132004.1132 294266.628 1015411.515 719744.5641 465376.0206 0 0 327349.3475 613555.7502 438695.7174 278631.4174 147250.974 567575.734 955826.6075 102331.3762 317407.9854 397934.5755 271445.4887 556391.7016 147533.7198 218280.7603 206996.4773 0 82981.53787 594769.4569 0 0 0 0 0 0 0 0 0 0 308355.0246 329146.4467 0 417190.7282 0 242776.4772 742449.5298 409377.379 232896.6637 407078.7528 376477.4532 527247.9163 44481.80547 1107703.725 1224908.114 728249.653 472253.3322 139214.3931 0 0 152432.2921 892024.3752 368281.5319 373536.3102 0 959818.8392 403696.9174 0 0 599304.0039 327031.7617 858009.9445 527554.4849 0 142082.726 380459.9716 0 480319.9199 0 0 0 0 0 0 0 0 0 0 252329.9746 276320.5808 248908.7637 350275.6787 417407.7478 209967.4123 0 0 96172.02583 204049.005 247158.369 193201.4058 0 207554.3084 0 114868.3149 242575.578 0 0 244662.0085 408482.2392 861187.8208 427385.1651 288406.8309 604416.4459 337627.1958 243629.4929 608774.8787 567328.6405 484904.1064 180131.7916 495950.1505 240907.7711 187668.6872 59380.63398 0 0 0 0 0 0 - - - - - 631.7235 23.9 4 631.7717_25.9 0 0 0 0 0 0 1731637.774 1641132.591 1951369.526 2217433.269 2233138.511 2637153.156 3247678.777 2656309.766 2505642.021 1510222.885 2274927.907 2004273.685 2550901.247 2102163.903 1629294.382 1539547.259 0 3563852.701 0 0 1984868.426 3571512.633 1367680.928 10352442.4 2468169.071 2058021.864 0 2965257.594 2424121.646 7863502.84 2566216.497 1444235.832 846359.5565 1494241.303 2202198.498 2056798.525 1769923.014 2079950.243 0 0 0 0 0 0 0 0 0 0 3272495.234 1236746.125 0 1846460.563 2708245.388 2909682.612 2026712.534 2649750.291 5308247.551 1309712.756 1864564.272 3628240.078 3162989.292 1009599.033 3110664.284 1500646.307 6933785.826 4222538.919 0 0 1888141.032 3285428.621 3834259.663 1158505.347 3057047.278 1792434.668 2154771.322 1125008.207 3606898.502 2025786.263 5177580.854 2393515.474 2496126.293 1692080.615 2043576.742 2573425.635 2414231.175 3324981.815 0 0 0 0 0 0 0 0 0 0 1443213.512 1630785.439 2338017.984 1313401.998 4198537.387 2949681.766 6330680.758 2958131.135 1403294.392 1981924.514 3329401.737 2797968.503 4957173.364 886213.0398 1976922.712 3331120.441 3786090.442 2836209.552 0 0 1194713.929 2437684.451 2203117.354 2531500.164 1338491.065 2494410.883 2405596.489 2436736.334 1792484.409 3167003.531 7535239.472 4258705.098 1339460.467 2223631.514 2419954.176 2004720.927 2446764.608 2129161.31 0 0 0 0 0 0 0 0 0 0 2090846.272 2026499.257 1206586.369 1830285.895 2395803.186 1510530.372 8934469.619 9959608.855 3039388.178 1589160.88 2579768.606 2136878.319 1735920.744 1379472.646 1972407.817 2524402.783 3003263.392 0 0 2041039.239 2074046.044 3326317.222 2186682.03 2533918.784 2736760.319 3201799.877 2446391.316 3354976.505 1834305.151 2639491.917 2429950.791 2514440 2180602.192 1992572.315 833202.0864 0 0 0 0 0 0 - - - - - 631.7717 25.9 4 631.841_23.8 0 0 0 0 0 0 585916.7278 0 0 0 0 0 0 0 0 0 0 396633.3909 0 0 0 0 0 261582.7327 0 0 47926.97437 243878.818 0 0 0 36110.16256 0 0 0 0 0 0 0 0 55147.16366 0 0 0 0 0 0 0 0 0 0 0 0 0 101930.3556 1303743.577 0 0 0 0 0 475116.8028 0 0 58118.93765 316595.2886 363936.0361 135246.3397 161274.1894 266360.093 86958.62425 221164.9392 0 0 0 314854.3362 223267.1876 18491.61876 116895.2026 0 99295.21459 0 0 247491.8717 503581.9348 639148.0182 332453.5593 59553.92299 0 0 0 185216.8738 0 0 0 0 0 0 0 0 0 0 226615.7293 94047.84131 92290.64761 182872.2416 0 0 176977.9093 0 0 145941.6834 0 791667.8578 883268.7559 0 137535.7971 186586.1604 0 1190580.004 0 0 128553.1208 0 174797.3389 0 232359.1582 0 265983.331 0 0 0 227550.3267 350297.4126 0 525816.1531 0 0 373494.3459 309170.4211 0 0 0 0 0 0 0 0 0 0 0 368137.2808 185797.4814 0 139888.3667 0 0 0 175215.769 245312.7645 0 0 0 0 0 254830.4027 0 0 0 0 567730.4739 0 290286.7366 0 132313.8818 0 97318.90549 0 0 99339.30478 0 258012.0338 421182.5413 145797.0496 0 0 0 0 0 0 0 - - - - - 631.841 23.8 4 631.8626_32.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 450254.4923 45157940.06 0 0 0 0 0 25114349.12 0 0 0 0 0 709986.0287 0 0 0 0 0 0 0 0 0 0 0 0 2651439.422 2022523.887 0 2355203.024 3065783.749 11167957.96 0 2025202.845 0 0 4743331.907 2029943.34 2417921.818 0 2168770.525 3834277.47 1941362.579 2504930.083 0 0 0 1823483.957 7677585.38 2912794.447 1945472.294 0 5155977.581 0 0 2095488.027 3017815.552 4636563.17 1942863.092 2529986.878 0 0 0 2241806.649 0 0 0 0 0 0 0 0 0 0 1244651.749 1252154.468 980667.109 3774548.574 0 0 1608016.618 0 0 1131020.159 0 2793683.652 1202633.683 1211794.212 1991153.936 1384215.487 6838806.602 1705961.584 0 0 5585443.508 7183467.245 2214546.742 0 1588075.163 0 0 10798480.73 0 0 2731104.871 1261890.393 0 0 7123900.26 4083625.003 7013019.861 1307484.685 0 0 0 0 0 0 0 557183.5001 0 0 0 884424.4955 405986.5247 0 473369.5282 0 28101904.08 51632693.81 470142.4908 384770.0294 0 0 0 0 0 1262268.726 0 0 0 0 0 0 1147181.149 0 812527.8304 0 0 1230433.294 1736338.439 1393091.258 1251187.227 661748.6535 494713.0139 583531.4653 0 0 0 0 0 0 0 - - - - - 631.8626 32.1 4 631.9119_65.3 2291404.939 0 0 946738.5704 4030490.472 4074679.753 0 0 3144039.441 1966580.273 0 1332137.094 2184912.559 0 2092010.005 2596542.952 0 1035865.299 1506111.086 0 2129339.842 2854243.302 2538863.582 0 3803987.431 3394626.329 2351547.407 2425173.872 2854251.519 0 3539582.909 0 2882656.06 2145702.885 2409310.505 2350727.555 0 1980490.559 2940982.869 2906651.931 2684232 2079237.198 2535071.89 2403346.424 3856966.004 4285858.486 1614361.607 220764.7833 558775.9366 3666096.709 3076605.861 2736495.914 4149841.744 4229499.565 0 2321127.441 1270928.815 0 0 0 2545501.075 0 0 1759123.03 1853521.684 3090807.896 1903724.53 0 0 902330.6735 0 0 3445604.741 3389016.76 1476261.723 0 0 2526590.124 2046235.266 1731688.687 2059114.695 0 2798891.576 2447032.994 2338599.632 2432178.216 1387241.846 0 994825.9545 2445777.946 2246543.379 3213924.106 4127994.555 4202362.692 2902790.713 2923808.075 1435309.933 795894.8108 1584272.489 2029519 3226829.081 3811954.02 2237522.192 2292161.373 1814327.841 2798098.04 2196826.876 2791877.611 0 2326417.083 1956599.624 2778316.634 0 2429786.818 2291239.429 2809281.457 0 2745593.368 1825293.696 0 3063178.286 2441846.943 0 0 1325649.62 5787103.328 950585.9119 2024546.678 3002428.714 0 0 0 0 1449613.026 1786038.378 2242535.801 2646262.165 3471247.623 3320249.863 5194828.657 3266597.967 3726239.082 1826133.426 2181189.191 1110565.984 408040.1466 0 1533514.975 3726146.62 2751092.233 0 0 2183071.834 2104928.025 2115024.289 1900926.095 0 0 0 0 2733864.012 2752668.536 3106844.113 0 0 0 0 3230577.998 2652072.104 4206702.463 3156981.203 3382278.969 3138609.349 1355811.93 1750292.953 3783830.856 2944541.346 0 0 3059670.639 1530493.382 3163541.516 0 1125967.149 2680239.95 3139147.936 3109654.044 1072040.564 1249180.273 1091912.571 1435342.532 C20198 Adenosine 5-pentaphosphate M+H-2H2O Unique InChIKey=WYJWVZZCMBUPSP-YPLCUDRINA-N 631.9119 65.3 4 631.9541_25.8 0 0 0 0 0 0 4319595.23 5331983.873 10748363.6 5718548.526 8382917.99 11773009.06 17188044.01 12629692.8 12300204.96 9238094.108 9559055.828 10004639.57 14697746.88 10419085.78 6716405.246 7095994.455 0 13721547.28 0 0 7645362.62 15772832.9 3938414.158 2204132.32 15273303.66 4981887.174 0 7165009.484 10404008.38 1842180.514 9627967.903 7070848.493 6377851.797 9223445.004 8336664.874 7392184.219 7797790.198 7595184.132 0 0 0 0 0 0 0 0 0 0 15534563.81 6353515.503 0 6131807.08 12981980.53 8951345.135 9253202.191 6770974.613 11434558.68 3390180.168 5399795.537 13866760.58 9711107.074 6952797.156 9585072.566 5116785.187 17063224.01 11236986.56 0 0 7807588.902 9975667.188 11613286.17 4632740.802 8313152.727 5271028.68 13892979.3 7996687.983 17265023.47 4396160.378 10652324.69 10431654.34 8198186.443 4079728.986 9141977.983 7272873.487 8051763.539 5633300.505 0 0 0 0 0 0 0 0 0 0 6397790.722 10525638.05 5383776.536 5957030.317 13357265.27 19709507.06 19330018.87 9282346.655 5261606.298 5704934.402 8723955.206 10935475.97 10332275.53 7094389.096 8653684.908 12679209.62 8246875.821 10916057 0 0 9120219.162 10501915.71 6800191.466 9853186.75 5266707.403 7689489.673 8350479.276 8435466.614 6698912.957 10159638.1 12244549.3 13991846.33 6455491.75 6295954.215 7382292.616 6116714.646 9400869.294 12357719.06 0 0 0 0 0 0 0 0 0 0 7804454.051 6502536.548 4571362.35 4660503.926 10862504.89 5019930.153 0 0 11298768.35 6204402.074 7767409.045 5748089.063 0 5173403.657 13812153.74 11490006.17 11807634.67 0 0 10842799.95 7779488.845 18836507.98 8643063.015 9822891.502 9801875.686 9979729.637 8283546.804 15928338.65 8136536.014 13077609.61 11076234.04 11412971.36 8473081.16 6370072.615 5101801.991 0 0 0 0 0 0 - - - - - 631.9541 25.8 4 632.1089_25.9 0 0 0 0 0 0 590635.0441 755661.5906 1409208.801 717497.1613 1205026.021 1505859.629 2112627.891 2009119.28 1257723.646 1368577.773 946600.9936 928526.9198 1619218.561 1072178.034 1229153.946 1844881.118 0 1365154.151 0 0 1169203.029 1998974.369 1106128.087 5222194.649 1200265.414 777760.85 0 1031362.558 1417354.558 3154262.431 822241.0473 879993.6062 1065607.464 1433288.769 1468523.899 1155436.61 740850.4045 849840.2869 0 0 0 0 0 0 0 0 0 0 1567936.555 1320632.249 0 1470929.569 942398.4505 1871169.753 1271090.161 756357.9839 1678618.99 1001430.3 1308283.905 1460032.693 2033692.36 1378323.513 1327800.011 1443001.432 3263448.783 2033476.684 0 0 1230684.317 1107827.906 1089663.691 759888.8154 2227213.667 620317.4825 1590049.909 804285.5424 3133955.104 1232848.908 1824924.993 1420243.875 1937251.525 820365.175 1311193.362 591818.846 803578.9413 2461193.868 0 0 0 0 0 0 0 0 0 0 799632.6243 1132064.047 957217.6761 406856.3851 1594006.39 3462702.613 2540842.299 853358.0537 1590052.276 953666.3249 2086739.363 1263647.436 2047728.07 892096.7966 2837290.971 2291409.732 1867574.225 1049985.289 0 0 442904.829 1532520.738 1323670.042 777392.688 1581957.33 1295083.659 1750173.56 836520.6134 516085.6569 1697228.63 2465966.739 2866935.878 1200480.543 1080295.341 1210024.066 939154.351 1845768.725 1584420.635 0 0 0 0 0 0 0 0 0 0 381610.6659 962937.5929 1418450.715 837116.5182 1702574.066 363575.8093 4604696.114 4160646.443 1290493.855 630151.0741 1415613.221 1730598.786 0 1486276.847 1122312.345 904774.4928 1957702.948 0 0 1409810.85 1362284.007 2567026.147 1324576.026 1071820.942 1527558.484 1368407.204 1042267.003 2701158.042 1678928.702 1411628.338 1504963.787 1943018.907 1853826.068 392780.1583 514360.954 0 0 0 0 0 0 - - - - - 632.1089 25.9 4 632.1514_23.9 469668.8317 0 0 0 0 0 0 710928.6937 0 0 0 0 0 0 0 0 0 93084.8848 126548.0496 1225038.068 0 0 357662.9702 215522.5831 0 0 0 0 0 0 104123.8387 97317.79994 67682.68483 334043.3617 0 0 0 311895.5413 0 0 0 0 0 314719.2154 1303627.856 107407.1976 0 0 0 0 0 0 0 110465.9079 503988.0891 0 0 0 0 0 0 922837.0724 0 0 0 186658.0536 0 0 0 0 724844.9752 0 0 0 0 0 958175.0891 0 0 0 0 0 0 1212106.647 0 0 0 0 0 0 0 0 353958.6343 1129750.319 0 0 0 0 0 0 123430.4612 0 103811.4001 108643.6678 0 479993.6399 0 0 263130.4265 0 0 0 0 0 0 0 0 0 0 0 0 189194.6526 162118.415 273306.6457 0 0 0 204052.6337 0 0 0 0 0 383849.3093 0 0 326846.4375 136306.5711 0 667940.5777 185380.5127 339253.1425 0 0 0 0 0 0 415037.1907 0 1107692.783 339958.9586 0 0 1830752.732 255032.6706 0 0 0 0 0 0 0 0 0 0 0 0 308314.1427 0 82753.33102 0 0 0 366662.6137 0 200388.2487 0 0 98911.40549 0 0 0 0 0 138796.1501 658261.0129 0 0 0 292545.0042 - - - - - 632.1514 23.9 4 632.185_24.7 0 0 0 0 0 0 0 0 0 0 0 1115344.925 1514654.552 0 0 0 0 974502.0023 0 0 87940.95157 0 0 0 0 0 0 0 0 1615589.588 0 0 0 0 0 2066946.662 0 0 0 0 0 0 0 379020.9255 0 0 0 0 0 0 0 0 0 0 316033.1207 251726.759 423770.641 0 3968156.385 399485.4462 373278.1051 297082.8348 0 343413.1444 295480.0071 512961.6992 0 0 0 0 0 922357.0725 241695.9253 307167.8119 908873.7636 0 435167.7572 0 0 0 0 440980.6051 0 0 0 1537744.551 0 0 607117.4366 0 0 0 237502.9908 341083.7107 0 0 0 0 0 0 0 260228.6764 211607.6982 2317625.7 109964.2167 0 0 0 806151.8833 0 0 703999.3287 174399.1284 0 0 0 0 0 0 713658.3477 683716.8215 970018.8167 0 441240.2013 0 0 139310.9009 0 0 0 175190.5318 0 45271.42557 183338.1861 693203.9208 0 0 2577933.253 462473.4242 430419.5786 5145.379317 17288.63725 0 0 0 0 0 0 0 104885.9492 1022618.452 448448.2934 420020.4235 648331.2131 0 0 1239883.591 1046811.055 0 875173.2518 283866.5461 0 0 0 0 715516.4788 0 1006576.503 834855.1281 0 0 458040.322 0 0 2370806.386 132531.654 209018.3681 0 195018.1658 790907.6335 0 407093.927 0 0 0 0 0 0 0 0 157992.2437 C00128;C06777 CMP-N-acetylneuraminate;CMP-N-acetyl-beta-neuraminate;Pradimicinone I M+NH4;M+2ACN+H Multiple InChIKey=TXCIAUNLDRJGJZ-BILDWYJOSA-N;NA 632.185 24.7 4;4 632.2278_49.7 1285460.51 1518537.187 2024644.139 1275966.691 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2093715.258 0 0 0 1269103.858 1079907.984 2184955.931 1036774.214 1284685.905 1387192.875 0 0 662062.7724 0 0 481842.9758 0 0 356011.6651 0 0 0 0 0 0 0 0 0 0 0 0 0 1247644.507 0 0 0 0 0 0 0 0 0 0 0 0 0 3884792.07 282295.1488 0 0 0 0 1074634.648 1066666.262 492111.078 613092.7103 807462.1612 941428.7488 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250066.4941 0 0 0 0 0 1459130.087 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 695907.9505 760531.4062 651190 882398.0387 1540450.744 830519.1005 0 0 688118.0889 0 0 0 0 0 0 0 0 0 0 0 6218860.956 1804549.172 0 0 403656.1711 0 0 251753.6255 0 0 0 0 0 114121.5409 0 700981.75 0 385063.055 0 1162055.827 0 0 0 0 0 956222.9072 866532.658 914620.8914 1036539.209 - - - - - 632.2278 49.7 4 632.2381_23.6 0 0 0 0 0 0 0 0 0 0 0 0 57019.17834 0 0 0 0 0 275506.3235 0 0 57622.33847 0 0 0 0 279138.2415 0 0 0 483703.4661 0 0 0 0 0 0 1721876.112 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 861804.4359 352057.488 0 0 0 0 0 0 0 0 0 0 0 280940.5969 0 0 0 185527.4851 223106.0364 0 0 0 276522.9537 0 0 0 0 0 255548.8325 0 0 507489.2476 0 0 0 0 0 0 0 0 0 0 0 0 0 316215.0428 0 393547.7994 0 0 369858.4569 963543.6507 0 72320.22016 0 0 0 296525.8941 144523.0299 0 0 431922.3424 0 0 0 722591.2681 0 0 118157.8034 143429.5413 0 459791.3474 234717.9765 117406.5759 0 677262.4442 0 0 0 0 0 523437.0989 0 0 0 0 0 0 0 0 0 0 0 564323.228 1086097.767 0 0 645563.1264 0 0 0 0 1869913.801 0 0 0 0 0 0 660050.611 0 0 0 0 1035265.409 0 0 0 531604.3347 417575.9366 1427706.028 0 0 0 1642859.531 0 0 0 0 0 0 0 0 0 C15655 Kynostatin 272;KNI-272 M+H-2H2O Unique NA 632.2381 23.6 4 632.27_23.9 0 0 0 0 0 0 0 0 126562.0221 1839781.792 863770.744 78271.43937 0 529167.7622 858176.0739 446046.8212 364185.535 666424.3489 241866.8481 5481017.605 554467.0963 69518.60023 0 456171.0977 0 0 135430.2208 598106.2744 0 0 551590.6192 0 0 566982.4454 783702.6281 0 370564.2924 0 343370.9154 259050.4139 280352.9417 766673.9482 32226.88036 472235.0498 0 0 0 0 0 0 0 0 0 0 0 44327.05312 0 0 248105.6205 0 1039978.882 44572.77493 1467777.441 1141668.801 0 1146890.93 246016.3845 0 104156.8325 0 1082243.995 626509.7712 0 0 488901.9512 309583.6336 398413.8716 0 111134.5634 33207.60049 274903.4701 0 278145.4127 0 484677.8419 539635.94 297738.3048 0 279533.9932 0 121543.7527 608517.3137 0 0 0 0 0 0 0 0 0 0 2607851.808 0 0 268733.2296 1554048.29 1207143.762 197143.905 2329185.829 1096958.656 0 1576462.832 0 0 0 0 0 505861.1878 4206228.562 0 0 0 1032558.034 0 0 60931.0032 94493.7481 988365.1678 313229.8136 0 1678219.019 936166.5249 0 834786.6557 0 0 0 397047.3218 11320.19024 0 0 0 0 0 0 0 0 0 0 361259.7165 358479.2517 0 208751.7379 245297.3707 497952.5937 0 0 308880.9864 558683.7612 341884.295 306720.459 0 302612.0828 319693.0304 325082.9992 301681.0008 0 0 964464.1396 214163.7926 547256.2788 354406.0492 452011.6831 296441.1339 734055.6003 1420729.694 763350.225 0 417259.9118 350319.3498 457059.2191 796473.0629 697178.9865 334352.9194 0 0 0 0 0 0 C02139;C11236;C11829 Chlorophyllide;Chlorophyllide a;Niguldipine;Dexniguldipine;13(1)-Hydroxy-magnesium-protoporphyrin IX 13-monomethyl ester;13(1)-Hydroxy-Mg-protoporphyrin IX 13-monomethyl ester M+NH4;M+Na;M+NH4 Multiple NA;NA;NA 632.27 23.9 4;4;4 632.4199_40.2 1507508.916 14173636.02 7025028.261 6959388.446 658501.2944 684645.6616 422664.572 0 0 1955454.618 1355737.44 0 0 1075316.13 590812.9198 2051566.179 0 0 1486024.501 0 707546.6849 2212719.012 0 1438651.062 779268.3168 719335.9029 1300841.038 1209164.209 1525415.115 2511221.461 1289394.908 0 0 449134.6101 1879355.435 0 0 858433.8218 1438728.947 1748042.944 1373960.327 1273095.922 0 2245967.999 721122.9846 670122.0356 6311426.198 6294713.906 11811595.38 12362231.97 7789489.517 7512702.766 469738.6592 549101.0027 0 0 0 997555.6863 0 553186.692 1155215.541 0 0 1453990.057 0 0 0 1009476.435 0 1262107.719 0 1991490.718 1103558.176 680495.4972 0 0 1917184.554 0 1606538.072 0 554902.243 0 2710466.083 0 1136670.483 0 1444059.932 0 733039.9712 593880.9049 1057886.222 676913.9647 639865.5396 215777.3549 7310602.552 6543856.299 10508594.81 10362983.77 7763507.705 7565502.729 0 447862.0672 1169825.981 0 0 1298175.755 0 0 0 0 0 2345414.631 0 2975351.698 2993612.977 1207378.991 1783359.229 3395923.386 157397.414 1513942.042 0 0 0 565176.4414 2888020.377 0 0 865092.1609 0 0 0 2219914.876 0 0 133547.7382 0 0 0 1062075.332 867057.4456 0 0 6601267.123 6329852.864 10801713.74 8475661.302 7216731.37 6532313.419 0 0 1288804.161 0 131061.3675 0 0 491521.8892 0 2588171.328 0 0 2600778.076 1184233.513 0 0 3069108.268 1349906.351 0 0 0 2243323.27 1072157.57 0 1197189.133 3120546.576 2303894.638 0 0 0 0 0 1179174.646 0 0 1589854.93 0 0 0 6745472.659 6554563.782 9771521.079 6146194.887 C09192 Synaptolepis factor K1 M+NH4 Unique NA 632.4199 40.2 4 632.4385_27 0 0 0 3593388.079 3199201.449 2729821.585 3651729.663 6879883.383 7821960.344 4943731.275 5080738.912 6897183.9 7088195.517 5322168.21 5906661.577 5169819.425 4973988.389 4671596.313 6433216.435 6001665.674 5329890.312 5918485.586 3676625.328 8744602.777 2174062.302 1637966.4 5825056.732 11021005.33 0 70901227.38 7803665.668 5037422.459 6157124.837 5575292.667 6644384.723 68169685.21 6216451 4576637.692 3920877.936 5698010.688 5567408.871 4716929.508 4500549.147 5273735.058 0 0 0 0 7208677.837 0 1227872.268 0 0 0 20771293.51 4573187.908 2741983.634 11433204.43 14393375.74 9205766.452 7173800.549 8830445.582 16094500.3 4869569.881 15431939.92 23682999.29 28336872.39 7014453.001 12608074.01 4679815.177 29522688.52 15764940.45 0 0 13454052.4 28085392.57 12805685.79 7060277.642 13023553.43 9163294.2 16024780.47 8644107.537 21269629.66 12127748.83 18031829.37 18456914.14 12739829.91 9611375.677 9563330.825 7948155.703 11096375.01 17017220.1 0 0 3255745.062 6212739.262 6164543.15 402463.2792 0 1464039.258 0 0 8732008.149 9661385.753 4703131.184 3326809.123 13927498.15 27696942.55 43715003.4 12799389.19 11504982.73 7784997.439 17047518.6 26193736 23911517.19 9524032.743 19247105.4 25870220.91 17207634.16 11291877.53 0 0 10479434.06 13600590.69 11541990.76 4123691.711 8461463.677 8476194.061 17070506.48 22267815.32 7119033.479 8145086.063 22180736.53 20645535.4 5476516.275 5616184.427 6290035.079 13295329.55 12624874.12 13266808.15 0 0 0 0 0 3526076.333 3476305.892 2241811.601 456553.2842 462265.4893 9069938.404 5805497.576 4964778.232 4366627.812 6737438.378 4031699.419 66676057.61 73331456.43 12943267.84 4773944.911 9125479.725 5943565.049 6828294.834 8566736.28 6616557.389 6204254.075 11822441.78 448371.4159 468897.3256 7552542.496 6795508.815 10211435.7 6439047.84 7989008.537 8419581.426 8785422.899 9473214.307 12936223.72 7481393.737 7097136.196 6963791.743 9594049.704 5691440.509 5089432.301 2764039.6 0 941951.6071 0 0 0 0 - - - - - 632.4385 27 4 632.5247_25.6 8414070.34 9040875.903 8926456.303 7251676.147 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6553286.312 6807795.536 7094655.701 7471192.171 11177427.05 9985394.199 0 0 0 0 0 0 0 0 2590087.031 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9963150.89 7376538.201 5789608.63 6724269.841 11366062.48 11035546.15 0 0 0 0 0 2322867.526 0 0 0 0 0 0 0 0 0 0 0 667627.3675 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 668115.6693 0 0 0 0 0 0 8716991.625 10233275.91 7998515.154 6938131.797 7591960.775 9320939.935 0 0 0 0 0 13184.35096 0 6946.101021 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8563186.824 10990291.21 5052273.104 10014175.03 - - - - - 632.5247 25.6 4 632.5725_55.6 1514075.381 6969818.899 4943198.852 5338060.227 1474987.621 1499044.752 1016678.245 954191.2129 561644.8617 2492105.903 1053473.44 1714024.929 1230613.057 1106452.627 2138673.203 1684285.52 1652464.536 977766.8581 953212.2201 3139036.462 959201.7563 1080456.106 1694422.759 1209030.014 1882472.624 1489586.4 1040576.597 689259.088 1596735.472 3285008.805 2259989.061 733944.4438 1601887.057 842857.8196 1267938.659 0 1742595.955 1531449.928 1281472.619 1053627.927 1425128.222 1033243.592 1221183.028 1099401.99 1622763.462 2214580.618 5576013.262 6169729.183 6710781.186 6791952.139 6109358.586 5241681.809 836718.1406 1374313.397 1374194.113 1358766.989 1926301.325 904226.5206 939408.1679 642574.0782 2609074.594 1305919.472 1038708.873 3889675.576 1074039.033 1188391.236 735752.5953 1117201.643 3672448.89 1586040.384 739544.4021 1839323.597 1109819.075 1318754.343 1417172.663 840402.5128 1266141.049 1786130.868 1251442.268 1641852.62 2018192.998 1064347.017 3356491.849 1119545.454 1067724.095 1792979.424 973321.5349 1737062.123 3423003.3 1571938.417 1600439.77 1233495.173 1380352.244 1550976.045 6227502.201 6348610.535 6095426.856 5608947.5 5607798.441 5696252.652 1194430.549 1052110.968 1142476.909 3007237.193 1070988.568 2335723.615 733662.7098 3440879.154 3453091.827 2200783.725 1990296.855 1426785.429 1863212.935 1469585.269 1590171.675 1460806.011 1086437.804 1381131.407 2369990.523 1347756.43 1128192.063 1346853.001 1657582.912 1082057.93 1982598.02 1178743.697 378695.763 2485067.159 1371590.523 1396561.132 1321897.373 1160723.188 859212.5773 881318.9004 2173098.647 955957.2252 1321562.202 1269921.784 1753110.561 1696718.167 1112513.921 1359208.696 5518369.725 6149925.451 6874495.042 5543620.375 4549488.483 5965827.936 1069689.309 1465495.584 1604410.446 2098431.171 1918684.252 1945369.668 1318470.276 1635897.299 637179.6304 1693926.014 1191874.558 1917225.562 950439.9614 1752092.66 1507067.901 1091167.435 1301809.132 1147520.477 1087307.366 1464933.608 1415498.26 1160336.436 2604138.281 702937.7458 1631402.815 995110.9188 1173576.11 1779646.674 4423100.488 1877711.618 2453150.201 952254.5578 684022.745 2606746.061 1326311.806 1038774.024 1922028.322 1675081.798 1294912.938 5735118.841 5686440.291 6500016.039 1716799.322 - - - - - 632.5725 55.6 4 632.6004_28.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 809106.1173 0 0 0 483986.1434 0 0 0 386974.2219 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150595.1329 0 0 0 0 0 0 0 0 578323.8398 0 0 0 0 1537695.719 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1035010.06 0 1127710.22 0 0 0 0 0 0 0 1533399.868 0 0 0 0 0 277494.4559 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 409002.5053 0 0 0 0 0 0 0 0 0 0 0 0 0 1100879.913 0 0 0 0 634199.1597 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 632.6004 28.3 4 632.6602_55.7 1053639.39 4319376.578 1058889.358 1261068.526 992087.3897 903141.4847 675383.1996 367024.0218 421838.2882 413057.3218 642069.1762 927767.2539 472976.737 662767.9078 840124.8401 946355.6917 495789.6734 507573.7767 489586.0123 494795.146 450658.1887 447417.9801 569547.1223 509302.8695 1288287.245 1355948.928 557362.7234 453077.9064 838171.6738 0 790838.3334 473437.0769 1123404.12 653474.8392 474219.2637 1639107.545 730844.1504 550006.7172 517373.8864 476808.9919 1602891.723 708369.8549 578468.6522 775129.9532 1151516.142 1294290.758 829741.5412 943450.5581 3090722.018 2036474.186 1316196.977 1538869.181 2500941.934 1384526.59 763659.783 749280.6355 2699587.677 879835.6746 866638.0269 524832.7493 675750.6385 726672.5239 443970.7259 1102177.319 748491.1382 748414.5913 685674.6188 538791.0605 474376.3241 536379.6613 802111.3878 585844.0661 1701318.535 567869.2735 758679.4284 707066.5614 1036151.665 657563.7115 533507.2644 656131.9754 775074.8833 636468.6886 512331.9187 725861.058 708227.8088 442691.3971 490609.7603 774804.3946 539576.0953 429096.9412 618847.7967 466783.077 1273824.317 1558232.115 470261.6704 1042812.963 1141093.355 2236037.475 832208.9452 1209305.323 1699466.789 1627480.506 610816.0118 1105698.947 870066.7852 1053423.387 919503.1538 1337338.481 1110369.933 324409.2439 841745.6357 567594.8539 481272.8846 665936.623 606908.574 644127.2691 554786.7151 617511.708 602356.5824 587569.7088 2424850.697 743779.3304 740360.4912 693889.0697 483727.1469 574520.8765 524160.0466 531083.3649 334741.0343 352146.2383 533995.5757 680674.3663 642617.7513 573107.8165 325356.6927 545940.5534 673207.0087 508639.8241 456704.1196 477300.5407 1555334.662 1382809.267 1416248.533 1296353.88 2316533.445 0 377197.2147 1372192.043 1125523.87 787487.5608 441247.0857 935117.5079 667537.8266 730579.0678 565235.0928 720100.2564 1107586.238 682856.0235 605255.8729 546880.8182 763205.374 831286.0109 0 537351.1163 421971.0489 756781.9946 806946.9848 769794.9817 925815.6995 501313.3783 516138.2528 797087.5075 968737.4298 518202.6998 519664.4356 597311.7735 606657.0158 733809.7933 883519.4697 640691.4358 673428.7396 670221.0715 1221107.231 504049.1728 529107.2699 630795.4956 1652590.064 1882221.992 1517757.007 2500237.533 851654.864 - - - - - 632.6602 55.7 4 632.752_57.7 592757.4028 0 0 0 1840848.62 1799304.769 1058273.671 1192426.415 1113162.868 2469744.45 2115165.716 814641.0869 1434069.37 1247120.945 1819536.992 1278886.561 2030911.226 1313540.621 1838524.271 956167.8619 1098571.608 1474444.98 1508515.283 1324905.318 2883498.446 1787230.097 869962.3367 2058446.847 1425137.278 5946849.06 1418662.064 1393209.279 1401648.879 1475334.815 1468036.272 0 1652030.23 1351010.309 1344393.099 1467867.334 1550144.331 1693221.886 1476187.513 1368037.329 1751651.734 1649980.162 0 0 961195.4556 2427583.479 1121875.885 5733115.04 1622686.552 1577663.94 1460940.02 1326993.835 1550394.173 1437884.134 1573443.837 854422.4967 1922952.286 2015625.525 1875814.265 1592300.705 1469855.501 1436207.361 1040362.465 1467006.612 1055939.758 1219902.976 1838941.509 1748528.162 1382910.112 1327270.013 1525820.516 1422209.022 1840524.955 1175087.411 1290746.368 1850233.369 1325112.088 1513477.173 1286589.52 1510378.375 2011756.262 1081359.578 1111115.988 2094778.121 1589998.642 1525707.833 1918602.217 1476074.528 1599922.745 1773512.457 953554.9928 1059486.524 0 0 2689884.922 481334.6055 1113622.453 1239168.934 1383494.583 2176906.528 1352774.939 1786347.165 1129640.954 1688808.594 884394.4075 3649678.485 2874372.561 1085396.259 1617207.008 1195870.133 1475748.402 1341619.516 2378619.395 1196587.957 1734866.784 1380685.835 1124257.485 1119887.99 1168748.546 1656575.434 2745010.165 1534233.844 2061814.665 1764303.535 1250065.651 1504717.95 1453625.203 2549781.544 1411762.902 1389410.357 1194844.244 1382502.309 1042810.601 2020183.837 1623229.584 1884448.251 1587074.134 1567851.166 1079937.05 324511.4962 0 0 0 0 1361781.404 2095778.19 1354765.788 1255791.902 1222741.736 1951823.596 1252029.827 1530988.223 6027761.005 1531831.118 1334718.697 1452745.684 2277372.165 1875570.812 1774470.941 1402590.46 1239049.383 2336696.946 1291787.65 994280.2476 1079717.677 2470629.103 2090489.631 1299967.211 1184342.218 1163930.369 1727464.092 1803788.319 1774873.418 1059971.445 1908770.741 1370050.602 1168642.946 1359461.946 1713210.542 1112725.243 1342029.404 1250828.608 1321735.147 1305759.199 1566981.753 0 600973.0709 C03832 353-Triiodothyropyruvate;3-4-(4-Hydroxy-3-iodophenoxy)-35-diiodophenyl-2-oxopropanoate M+H-H2O Unique NA 632.752 57.7 4 632.7678_35.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7038524.04 0 0 0 0 0 5329386.281 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 107892.9575 0 0 0 0 0 0 4251117.686 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3795827.097 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 533308.634 0 9338517.917 7122910.071 0 0 0 0 0 0 1500315.265 484571.9548 0 0 0 0 0 0 1211968.305 0 0 0 0 1552472.538 1599891.555 876775.3869 0 0 0 0 0 0 0 0 0 0 0 - - - - - 632.7678 35.1 4 632.7882_65.7 0 5864219.069 4032711.745 3456190.936 0 0 309570.4176 267672.4004 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2781338.667 5171359.239 2267529.453 1830084.727 0 0 0 0 0 2844274.731 2571417.71 697174.5873 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2859845.159 0 0 0 0 0 0 0 0 0 0 0 5316744.289 2094372.683 0 4608469.61 459647.6001 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5822796.402 1168415.064 2295805.264 2254223.883 2224356.437 0 0 0 0 649837.9421 0 0 0 0 0 0 0 0 0 0 0 0 1029031.762 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 675680.8004 1347343.857 937446.6441 1720427.671 0 C18382 Ethylendiamine dihydroiodide;EDDI 2M+H Unique NA 632.7882 65.7 4 632.9195_60.5 3761740.442 3573450.842 4950045.572 9076683.324 0 0 5976422.812 5627348.457 3456300.134 7692178.305 7255943.71 11064353.23 2884399.261 3695812.619 4827974.936 4625254.055 2608074.871 2383783.343 5558500.484 6134677.392 8500421.964 8071542.306 4638774.269 4949472.031 0 0 6826932.792 9734768.939 4075499.201 3944533.472 6582756.837 0 1909927.288 2765354.375 3838474.174 5890365.525 3385088.069 3315087.799 6726952.063 6653154.272 3326109.418 2123818.531 4346953.573 7783164.262 0 0 2606355.518 4947280.65 4050020.64 0 0 0 0 2211290.958 3335643.32 9570984.727 10223043.22 7673640.048 4896504.554 6295587.37 2789245.241 4326962.016 6435076.443 6504546.68 6582281.213 2304731.03 6412017.016 9751829.664 4896398.303 7441845.738 3690277.302 2388772.9 1500324.538 0 5304193.71 8032707.427 0 4031397.352 5266492.797 4389080.378 5443278.226 4445429.934 3926640.997 9010310.843 3398772.455 4527761.267 4358238.964 4314800.996 4492702.209 4885275.78 1980960.301 6962129.986 0 0 0 0 0 0 4293739.015 4454896.176 2108332.313 2232294.155 5812315.864 4058118.498 2287373.898 3474392.639 5950947.822 0 4074018.95 1763269.788 0 9468316.682 4686553.801 8044651.1 4727781.296 7024690.734 3758018.916 8107265.167 5187168.597 6646534.349 0 0 6488598.364 3171691.191 5380102.626 8860708.027 7712504.586 0 2823818.14 7568963.805 7547838.208 3420818.952 2991141.933 6776469.92 4728555.331 5719376.246 5197810.779 3484779.906 5173831.026 2623800.029 0 0 2206371.638 3474168.629 0 0 5757505.486 8360690.54 0 0 2910481.79 2615260.432 3256408.672 6208525.842 4343417.206 5377233.652 0 0 6126752.182 11294888.38 0 11426080 0 2503129.924 3086576.557 0 2636217.326 0 0 3210614.16 0 0 4639501.317 6911613.23 3926086.361 0 3269799.67 4071674.771 0 3081797.221 5005366.364 6068198.013 3002311.827 5740965.232 2716903.089 2623097.909 0 6957347.194 5114394.253 0 7121773.53 C03614 Inosine 5-tetraphosphate M+2Na-H Unique NA 632.9195 60.5 4 632.9401_27.4 0 0 0 0 0 0 2340751.212 3897748.872 5486340.424 3618886.666 3999983.261 5175992.163 5556713.524 3492891.076 4421490.375 3433633.102 2943678.527 3740138.51 5381558.645 4406866.701 0 4907004.784 2007841.24 4334544.355 0 0 4689143.972 4506834.147 2887164.278 41523229.71 5224498.5 0 3675274.571 3332198.057 4061357.159 43901701.31 3735791.945 3082216.981 3267782.192 4716078.347 3708779.628 3065395.172 3579852.755 4428632.983 0 0 0 0 0 0 0 0 0 0 7936791.737 0 1473717.535 7100423.457 8820693.714 4558728.62 0 0 9833457.802 0 4095895.821 11935883.45 8257417.757 7466317.136 8678529.184 1719139.211 19968442.19 13135984.99 0 0 0 11160272.55 0 5674864.435 8321196.525 0 6145851.135 8145935.656 13034591.89 14369210.39 11665700.49 5942026.646 0 0 0 5286795.576 4574450.069 14559618.52 0 0 0 0 0 0 0 0 0 0 4537635.487 8636746.046 1569288.988 0 5514915.467 8701014.727 17033457.72 5278720.323 7575566.112 0 4490246.661 17370232.14 14772235.82 18002921.64 13228359.21 18106005.53 11017904.27 7823810.134 0 0 7284318.051 5782442.835 6202920.683 0 2644990.42 4409852.251 13586690.78 4680750.334 1658313.572 2800165.571 10925290.16 10272150.71 5622045.932 2492733.508 2904885.689 0 12569232.45 10263481.69 0 0 0 0 0 0 0 0 0 0 4742949.47 3336794.034 3368711.624 2791936.943 3239471.763 3037876.592 42127157.66 43495105.46 5616177.106 3714670.777 4861994.775 4125396.329 0 3871312.814 5328015.194 4742563.763 6962836.445 0 0 3975004.204 3664366.02 7286670.805 4295421.967 5806480.204 4892471.511 6063026.435 5318974.69 8597771 4348542.335 4545743.542 4184015.025 5178560.663 4441717.432 3162969.633 2332561.114 0 0 0 0 0 0 - - - - - 632.9401 27.4 4 632.9572_65.2 1147876.179 0 4251135.463 0 0 0 1160413.043 2393123.487 5091126.33 3763567.384 4878108.796 6691870.061 1857698.039 1577514.859 2450994.91 1288235.745 1530718.968 1362320.026 4076993.791 3579924.77 6043826.583 7723620.219 3961108.29 3633974.968 8795999.324 0 1728646.025 5579193.466 3431083.926 5924396.967 2048177.772 2776991.093 2939042.136 2581312.077 2030429.209 6731462.945 4757008.902 4400830.595 1961532.265 0 1851152.086 1110912.92 3828015.329 6703554.042 0 5691465.401 5573271.306 1860546.448 0 1591342.429 4112745.459 4704804.069 0 0 0 0 0 0 3204358.348 5381567.178 11442136.74 7517090.469 0 0 3756951.488 3676372.001 2471516.107 3877584.373 3799559.323 2429237.577 1134153.947 2134037.81 1730080.363 0 572771.6649 0 0 3555403.938 2075940.931 2999695.167 1490623.336 1827060.456 2395220.208 8557031.173 4697510.366 5957758.024 0 0 1515156.5 811667.2954 3083650.124 7351908.555 4535715.87 0 3526523.188 3709167.137 1889448.417 0 4696215.807 0 2482366.344 1500871.221 4500159.446 1297522.386 755964.1385 0 3984707.901 0 4042584.632 3361609.704 0 0 4077095.302 9171388.088 3965296.984 0 2431260.874 4763255.779 2903408.77 4646073.015 0 7319339.102 4589938.171 0 4042837.406 1469379.6 3849602.621 1756434.885 8670684.311 4077413.347 6582399.27 1684139.348 2313376.752 2546640.99 5295525.466 2394224.836 6285374.24 2625893.868 2545304.492 2638331.068 6828769.313 0 3714778.122 4249729.826 3031570.712 1716675.53 2884261.447 0 0 0 3429269.78 2635447.843 3225726.01 0 2062570.84 0 0 0 2224895.637 0 2472791.342 10766476.63 0 2682332.339 2014625.345 0 1376527.281 0 0 2869191.474 0 0 4006815.343 8832800.934 5984958.893 3843323.714 3308840.128 1868546.822 0 2567631.217 4220821.471 4671896.71 2499206.364 5094170.761 1592538.045 1887633.272 4072342.575 0 3475448.865 0 3056091.995 - - - - - 632.9572 65.2 4 632.9808_60.9 2481247.724 0 0 0 7525170.064 9698525.245 2752082.677 1569510.406 1622590.539 0 0 0 2725996.624 4402185.247 1395703.334 3594703.923 2830148.38 2283466.108 0 5815457.443 0 0 0 7441999.602 10618259.72 9411632.355 0 0 6761882.757 0 3850296.121 7636908.226 4324767.539 2265114.357 2291682.571 0 1720953.893 2667410.118 0 0 4709667.07 4116118.595 6250003.889 0 6635886.241 7714531.027 0 0 0 0 0 0 8256344.72 4817965.189 0 0 0 5191432.83 3061024.728 0 0 0 5794085.278 8339226.939 0 2274850.659 0 1387535.838 5874689.891 3753724.249 1903391.402 2880199.499 3935310.076 6502580.264 3410998.196 10758270.51 5983329.73 2305015.717 979189.9842 0 1415421.695 2677062.473 2294690.015 0 3795058.567 3775850.583 3942821.726 4421126.616 1490927.871 7009646.876 4408407.444 5909660.436 7395806.369 11688622.72 0 0 0 0 0 0 2856417.379 2483146.953 3706385.76 3727534.028 2878149.304 2708824.253 2005684.589 3644914.753 2187612.997 0 6319360.178 0 3197288.541 0 4838613.534 5684116.491 1498444.89 3700434.274 1680516.724 6099971.662 6486727.039 6797736.259 4181767.095 3302572.46 0 2349628.543 4926200.675 3616161.08 4963604.226 1932752.652 10032197.04 2751966.414 3456876.277 4050878.758 5089001.216 2451859.804 6824218.423 5203790.138 4701552.013 5037504.626 9105555.666 11457034.83 0 0 0 0 0 0 5059924.898 6977124.564 3595071.897 2402575.722 5595812.8 0 0 3341013.664 0 5909715.628 1667605.155 0 4749839.072 0 0 2415948.96 4240575.161 9822073.124 3989554.533 6845242.858 5276551.617 5913588.559 4891288.84 7168000.103 0 1177817.154 2219614.232 10787329.31 3983941.791 1963735.802 9359421.497 4951011.755 5356607.818 3865556.406 3305140.144 2225913.958 2507705.341 3024408.806 1712122.809 0 0 0 0 - - - - - 632.9808 60.9 4 632.9946_63.1 0 0 0 0 0 0 0 1096671.319 3674573.241 5583767.435 0 0 0 0 0 1114424.674 857367.3461 393281.6997 0 0 8160408.477 0 0 0 0 0 0 7743702.646 6885556.646 0 403967.1287 0 0 5651667.632 1487451.612 0 1254767.102 1806625.316 0 0 4042666.712 4251197.043 0 0 0 0 0 0 0 0 0 0 0 0 3448385.682 0 0 0 0 0 0 0 0 3409327.068 0 0 0 1307340.054 0 0 0 0 2002068.418 0 0 0 0 477908.802 1168697.658 0 0 2245478.461 1557226.6 0 0 4103202.86 0 0 6233476.431 0 1114506.041 0 0 0 0 0 0 0 0 0 2013791.189 2126554.837 1300131.082 0 0 0 0 0 3720585.825 0 0 0 0 0 0 4405264.555 0 1233892.359 1462335.587 0 0 0 573071.7876 4901986.867 0 2198121.417 0 4106620.413 2820311.083 865104.9908 0 1346094.318 0 5006009.406 2867208.849 975738.4687 3565918.896 0 5514115.098 5039054.18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5041180.212 0 0 0 0 4297282.307 0 0 626512.9167 0 0 0 0 0 2480676.558 6569832.119 0 0 2960271.517 3256102.738 0 1534630.682 1708915.884 0 2735430.092 4530810.132 0 8064377.555 3108934.237 3097627.534 1653531.799 2765826.237 0 0 0 0 C10971;C10972 Isoimide;N-(Bromophenyl)-3456-tetrahydroisophthalimide;Imide;N-(4-Bromophenyl)-3456-tetrahydrophthalimide 2M+Na;2M+Na Multiple NA;NA 632.9946 63.1 4;4 633.1088_24 0 0 0 0 0 0 235514.1732 0 434969.3062 1025469.378 480223.4821 156828.1922 481247.7707 275674.3726 0 272154.2228 195059.5564 258268.4614 170103.8244 409597.7688 211848.8576 468203.0843 0 0 0 0 192773.9639 534336.3091 0 0 359335.1024 331086.0516 0 192209.3039 268080.7287 0 451268.4261 291961.8681 186528.7558 188707.3622 0 0 349532.505 139065.0093 0 0 0 0 0 0 0 0 0 0 675640.7514 669827.1065 0 0 331010.9945 159991.37 0 169193.0025 689031.074 983075.2782 210619.5606 586912.5121 0 68249.2173 93811.45602 115556.1043 181391.6914 0 0 0 0 131215.6621 1283834.723 273315.7993 281617.5712 128821.4875 292575.2954 727350.5101 533011.6052 491239.7286 717183.5726 362437.2009 525606.4713 172845.7424 280507.2474 228236.0054 843061.9251 303429.1513 0 0 0 0 0 0 0 0 0 0 212759.8562 578872.7871 681038.6885 0 208774.5203 555838.9388 812897.4569 320965.6437 514673.9268 338557.2819 649091.9425 257884.7049 165399.7863 395761.9026 167443.4526 353014.6974 419170.7755 494256.8545 0 0 762991.8222 67486.34024 991963.3001 312355.0046 0 136193.2697 749480.3643 305387.819 255352.8225 686357.1342 593215.7671 731802.5885 0 542876.0243 162018.6567 251499.3361 212226.2391 1594160.115 0 0 0 0 0 0 0 0 0 0 498218.8832 441209.7855 218319.5506 277460.1432 176949.1127 0 890089.6448 2275576.09 215346.7549 165262.4403 260156.3257 292419.1503 0 218868.6223 462127.0101 563185.4511 281936.2824 0 0 555117.336 595395.4451 0 0 502151.9315 230183.1553 490852.1845 78234.3192 545738.7586 217862.8492 876705.9171 0 917691.0911 109203.4609 120451.2081 656440.2618 0 0 0 0 0 0 - - - - - 633.1088 24 4 633.1531_23.6 125647.1368 0 0 0 0 348090.1979 44331.04855 0 0 0 0 136732.647 0 0 0 380788.5547 237520.4953 339804.0848 687205.3401 1612684.312 420516.793 0 0 659041.8018 80768.24672 119464.9217 0 300782.9459 146312.5216 0 0 0 0 53286.56038 442530.1872 0 213554.8585 0 154942.8871 63808.60867 0 609727.8888 49704.66271 0 0 76867.8558 0 0 0 0 0 0 0 0 688176.4257 772931.4747 0 0 0 192001.8501 0 227259.2032 171651.6687 0 397285.8044 241387.0853 1798721.148 207331.2031 294999.1216 0 186331.1981 0 0 66573.41985 75546.01942 61577.98575 1110866.742 0 198938.1392 176358.4687 483352.2909 294096.9415 0 59693.13446 581951.8027 0 0 0 0 0 70823.57473 121941.0683 434608.2634 233680.8029 0 0 0 0 0 0 0 247332.2551 476760.4819 259975.6412 136328.8765 421205.2664 80896.89581 175905.2768 400158.8894 4928.904164 89499.88379 84100.99899 175981.8317 100149.5227 205908.1636 230263.6216 185528.1671 124902.2778 764200.5278 137797.1126 234394.0599 638601.5091 352485.718 713994.1978 186384.5863 235087.8258 472899.7492 165175.7635 1349162.839 69950.1657 154785.4569 134282.433 211872.393 1441080.808 0 83887.51659 105652.7629 0 350771.2199 385933.3684 23775.72782 395098.7964 0 0 0 0 0 0 0 87337.27472 147823.4428 107605.0595 256066.2177 256198.3989 589178.9203 129501.862 0 0 356559.4739 315074.78 176516.7448 0 0 0 260497.8177 107227.2598 216461.5154 381319.2287 410369.8825 244636.56 156994.5789 1643833.402 1292453.768 228614.3966 189282.8202 0 131137.4522 393075.0794 0 168580.2737 105900.7009 489654.0193 151477.7784 274869.7852 64967.9792 167046.1927 346912.1933 0 0 0 0 C01576;C12638;C15343;C17935;C18271;C18272;C18277 Etoposide;VP-16;Quercetin 3-O-(6-O-malonyl-beta-D-glucoside);Quercetin 3-O-malonylglucoside;Quercetin-3-O-(6-malonylglucoside);HR1917;44-Di-2-imidazolin-2-yl-2-nitroterephthalanilide dihydrochloride;Cysteinyldopa;5-S-Cysteinyl-DOPA;cis-4-(7-Hydroxtpyren-8-yl)-2-oxobut-3-enoate;cis-4-(8-Hydroxypyren-7-yl)-2-oxobut-3-enoate;45-Chrysenedicarboxylate M+2Na-H;M+2ACN+H;M+ACN+Na;2M+H;2M+H;2M+H;2M+H Multiple InChIKey=VJJPUSNTGOMMGY-MRVIYFEKSA-N;InChIKey=NBQPHANHNTWDML-UHFFFAOYNA-N;NA;NA;NA;NA;NA 633.1531 23.6 4;4;4;4;4;4;4 633.1774_61 766880.7641 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 975268.4973 662218.8246 0 243122.0068 0 185371.021 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1387725.127 0 0 0 0 0 0 97106.38709 158343.9959 0 460359.5346 0 0 0 1431241.543 0 1067022.075 0 0 0 769456.3765 0 2129503.593 0 0 0 0 215371.2637 217903.2193 0 0 0 354083.8007 607079.9676 0 1266911.306 0 2680819.71 0 0 3318139.269 0 2265552.128 1540604.847 0 1976520.429 1147865.503 96364.05342 64248.85265 0 0 0 0 0 0 297215.773 316317.9237 0 1518929.06 321044.5812 0 1114210.358 0 0 1640832.095 0 329471.4122 827902.8704 247671.6456 1498779.1 2058312.868 1177426.028 0 2230628.55 0 318802.698 309716.2675 774944.3015 0 0 0 0 1259027.632 0 0 1025387.508 0 0 506621.3261 0 1582244.19 753503.4508 1215155.682 0 2069945.786 144976.4482 157993.2987 0 0 0 0 0 0 401345.9209 426681.8681 1480404.504 259373.4161 498451.5239 237861.3171 762497.0054 781216.8356 0 4346762.275 2172496.927 783923.9732 2714138.341 0 0 0 1056643.318 203694.3669 1067932.626 445599.0255 407348.7328 1007069.435 613293.2741 0 358988.9936 573638.2355 2180956.568 0 2361144.263 269950.3457 0 270316.7869 920432.994 1195346.557 699967.9335 1480434.522 746263.0373 248528.4628 260385.8042 0 0 0 0 C09755;C09806;C19690 Hesperidin;Hesperetin 7-O-rutinoside;Ciratin;Neohesperidin;Hesperetin 7-O-neohesperidoside;Glutathione amide disulfide M+Na;M+Na;M+Na Multiple InChIKey=QUQPHWDTPGMPEX-UNZJSITISA-N;InChIKey=ARGKVCXINMKCAZ-UHFFFAOYNA-N;NA 633.1774 61 4;4;4 633.2157_244.8 0 0 0 0 168220.017 171650.87 0 0 111630.7986 221482.439 125366.5265 229572.4658 93918.29728 67140.04969 95061.78928 71959.32996 0 0 89297.83055 16369.70878 168205.6903 86811.90735 109155.8088 0 186469.6415 195852.5847 0 0 95300.69226 0 59667.82778 72546.72215 102265.1982 0 50666.92836 135080.239 92890.80079 0 0 64148.54694 0 85515.59787 27209.69622 0 202573.5377 320290.503 0 0 0 0 0 0 0 0 0 0 0 0 0 29039.31189 0 0 79205.59453 0 0 0 0 0 0 0 0 258580.4296 0 0 141728.959 39522.59098 0 0 0 80281.39861 0 0 0 127327.9048 0 73041.30356 180710.8084 144112.994 37795.43845 139369.827 0 135936.551 118308.6378 125814.9169 0 0 0 0 0 0 0 0 33473.16167 0 55591.1499 0 37553.42289 0 0 416535.7147 221137.8947 0 141953.2089 0 0 0 34244.98655 0 19005.21448 80973.7779 0 0 0 0 206357.6277 72861.3599 0 71156.40471 166275.3854 209147.6849 168899.3506 88035.55677 150343.9625 0 115016.6401 64017.3237 19020.29199 0 0 108157.0913 126871.8703 116340.589 0 0 0 0 0 0 0 0 20438.87761 0 0 0 49843.56045 55332.41755 211324.6255 0 0 157420.882 209227.2781 117320.6851 273803.8703 37082.62211 27118.30658 158021.0362 41030.23214 0 0 89422.13394 95422.71827 45935.05621 0 193086.3224 66120.18934 314911.8793 190999.1904 0 0 104557.1929 95731.4146 54015.111 40989.53019 0 265944.4041 96893.73452 91577.26214 0 0 0 0 C17907 Cannabisin C M+Na Unique NA 633.2157 244.8 4 633.2762_23.6 0 0 0 0 0 0 22085.89836 244768.9421 184858.9758 402279.6519 341240.1787 162617.096 636984.5843 144912.4879 342584.3853 651408.3805 704693.3902 130536.9453 482558.7999 247236.7676 204424.075 0 0 365827.6702 0 0 252957.4006 249567.0129 128652.7582 0 680403.6059 448325.19 0 742205.3706 648234.2722 0 197153.0088 138305.77 116502.0498 44623.33128 886660.9048 0 157810.265 131354.3837 0 0 0 0 0 0 0 0 0 0 231996.7357 149040.8914 0 135803.8753 271434.0837 206631.7526 187055.5617 142231.3565 314100.8289 0 310107.3244 1196053.64 959006.907 445545.1806 496305.6315 200154.4023 863424.0733 159836.3095 0 0 101070.128 248024.7647 241997.7274 671651.0301 349443.9402 240435.0518 207377.9667 0 344935.1769 121459.9639 259508.244 1035926.933 672374.2149 96163.57159 240752.8223 182484.1721 507384.5249 317191.3879 0 0 0 0 0 0 0 0 0 0 182393.9248 610231.2664 88056.79097 248092.9938 136790.7586 295492.6998 848131.8973 218816.9355 221320.0797 259243.6225 704631.4868 392581.4032 81419.52051 350065.3768 145710.014 114806.716 246226.061 553059.2116 0 0 313740.3818 531919.1737 368324.4643 168399.0572 169121.166 865557.6727 288351.4501 197833.3664 907206.527 275975.0899 506448.6216 304278.832 555622.0562 261782.4087 102237.3539 109406.7608 171167.3786 719527.3865 0 0 0 0 0 0 0 0 0 0 58834.54887 195853.3431 371215.1555 172332.2553 156312.6027 154275.6702 0 0 425235.5932 270190.7136 149242.4672 251504.8612 0 279232.1042 384386.3585 0 785661.1242 0 0 368057.7792 724339.0899 840693.4791 249526.4956 228359.3129 192612.8878 582411.7113 209462.582 843745.3226 0 272442.8282 324604.0925 339819.5254 649494.2639 278193.4295 0 0 0 0 0 0 0 C10669;C10693;C17685 Agrimol C;Filicin;Filixic acid BBB;Lappaol B M+H-2H2O;M+H-2H2O;M+2ACN+H Multiple NA;NA;NA 633.2762 23.6 4;4;4 633.2973_23.3 0 0 0 0 0 0 176968.3058 46706.6104 142493.8769 829084.0974 46335.54836 195571.1741 189272.9173 85961.77366 90378.52763 805167.4265 215139.6768 130905.3909 286574.2139 135933.2088 74499.01221 0 0 113892.5113 0 0 19438.64296 167030.5366 0 0 230431.7986 108526.1295 0 0 0 0 245754.2844 433566.2967 0 33218.86878 108882.9311 0 26445.45852 0 0 0 0 0 0 0 0 0 0 0 0 613841.0574 0 777412.0919 339548.0949 0 428485.4655 218838.7975 0 0 725857.6197 0 0 0 0 0 828179.1063 772691.3482 0 0 1242067.01 1503846.065 472878.0744 1327695.056 0 0 395496.3156 1519663.96 665000.466 0 393436.2455 555272.8706 370813.5126 0 0 0 497825.143 188026.5018 0 0 0 0 0 0 0 0 0 0 0 331589.5157 0 0 815403.2435 576571.9147 533281.9088 1601434.385 290631.1154 476327.5554 1530196.82 0 272484.4015 0 0 0 0 441061.0674 0 0 418972.1728 531646.673 1222438.98 0 0 574330.7315 815425.5555 0 0 243605.0213 500341.1548 614078.4115 713420.3085 0 0 358791.3846 1119842.465 0 0 0 0 0 0 0 0 0 0 0 163525.0689 238787.5874 200783.0157 157455.7971 261796.8374 104955.011 0 0 184471.5751 0 313285.7388 257419.7602 0 357942.0195 382284.4035 501183.6104 215558.7417 0 0 608630.4006 213957.8757 245826.8606 0 138041.2243 187789.9401 269939.033 192423.8423 305360.5212 0 326462.344 101253.0083 541043.5462 287698.3498 0 119211.27 0 0 0 0 0 0 C09608 Phaeantharine M+H Unique NA 633.2973 23.3 3 633.4005_39 16900537.24 19034566.34 17654045.38 18867819.35 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13883472.81 13670709.69 14745455.44 25707559.46 20963055.74 20018233.95 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16217387.7 16591583.45 19020319.28 17213444.44 18301656.04 17720143.73 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15886591.29 18075765.93 18461571.85 17836856.43 18156990.37 20397508.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272384.5302 233577.6891 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16053131.35 17917404.13 14827763.76 29285054.02 C08964 Oleanoic acid 3-O-glucuronide;Silphioside F M+H Unique InChIKey=IUCHKMAZAWJNBJ-UHFFFAOYNA-N 633.4005 39 2 633.4417_26.6 0 0 0 0 0 0 1692729.443 2084846.251 2378726.114 1979122.258 3077452.887 2189632.054 2401263.624 2389496.716 2504532.555 2153885.55 2045317.478 2646866.909 2705073.66 2720289.684 2007058.921 2594611.413 0 3291869.969 0 0 2093885.087 5551127.311 2142490.989 13406864.94 3204315.777 2312913.604 0 2718808.627 2099615.367 14223741.71 2994673.215 2139044.802 2224504.566 2370913.796 2503101.055 2054414.88 2328413.674 1622151.198 0 0 0 0 0 0 0 0 0 0 3615563.617 1847378.027 0 3215497.881 3193100.637 3139782.788 4244963.341 2202742.964 4361641.898 1696815.45 1725519.005 6824259.367 3975339.035 2009743.876 2996316.975 1388223.498 8754621.854 4579168.676 0 0 2075609 2711350.463 2802048.752 728021.2654 2389993.94 0 3728205.663 1044299.279 6623265.988 1758932.216 5292323.449 3130972.848 2739126.573 2429626.859 2303708.494 789639.668 3491104.128 3952370.995 0 0 0 0 0 0 0 0 0 0 1744250.131 4183790.066 1297011.825 2687852.039 4931014.85 8207630.762 6076504.414 2563792.155 2225898.156 2533287.215 4470917.615 1908337.705 4244263.053 3102118.597 4011253.834 5391900.184 3475020.777 3923087.202 0 0 2678482.599 2555249.91 2902000.161 1237902.002 2482507.22 3403070.496 2223158.899 2293432.317 2152888.867 2345416.317 6677892.253 5873441.077 2313085.207 906166.2511 1197121.002 3510226.599 2547253.176 3331366.495 0 0 0 0 0 0 0 0 0 0 3432656.73 1757076.482 1884305.802 2037435.215 2874254.062 1278321.8 10393628.11 14071489.66 2867016.86 2270368.507 3163224.29 2254153.261 0 0 0 2738472.622 2881185.986 0 0 2996411.051 2255596.96 4649282.525 1879061.582 2846754.919 2550816.709 3149517.419 1981727.958 4972819.92 1828594.207 3162548.123 2294214.617 3470952.029 2322929.178 1626428.646 1115982.537 0 0 0 0 0 0 - - - - - 633.4417 26.6 4 633.4596_27.7 0 0 0 0 0 0 1615095.33 864420.0451 963426.9745 872444.1879 995057.2414 1112532.645 1135748.432 758967.4208 1156567.48 824727.2857 833483.2498 825047.7629 1105068.36 856175.0858 960248.5835 993071.602 0 1443697.443 0 0 1059632.171 1596595.834 696248.1808 0 1101785.179 1171113.528 0 889754.5965 896857.3674 0 1027450.596 2070701.025 788639.406 988659.6669 940697.2773 984271.9142 826592.0135 961316.7593 0 0 0 0 0 0 0 0 0 0 1118000.321 524650.0851 0 1180733.797 940845.4441 645296.6347 1345338.851 904040.5284 1161436.548 631328.5583 843061.5633 1275245.151 1165760.266 784462.2304 1090349.478 780014.8157 1781845.682 1364955.533 0 0 961052.6499 1350991.959 1199446.683 1376959.382 981820.048 2084512.061 875171.6697 912869.0068 1395429.613 1179673.129 1276358.426 525986.1104 749645.002 1032025.976 819820.2197 718611.6779 828706.9921 848821.3065 0 0 0 0 0 0 0 0 0 0 894950.7991 1150519.214 603316.3522 553308.5052 1351965.915 2329589.215 2316034.693 985027.533 1116100.514 692959.7468 870924.7444 1069593.291 1389422.273 1609057.086 956079.4729 1554999.266 825259.5705 1144486.732 0 0 1005551.179 866536.0246 899942.4101 565795.3857 928234.3932 915821.4016 1089133.178 787813.2069 848532.4573 866104.1132 1407109.939 1710962.125 1008672.72 722618.8545 628969.3921 981900.994 1015724.299 1359966.628 0 0 0 0 0 0 0 0 0 0 1109780.733 720878.0982 418989.176 582247.0294 971059.9335 466477.7893 0 0 1270702.207 799732.6914 1112541.738 1013133.538 0 0 1368702.498 1140840.352 1606105.016 0 0 1231850.276 894154.6384 1443987.382 964468.287 1570752.962 1283467.632 1696609.219 1011248.065 2286267.041 1266913.427 956525.4225 1031485.174 1271885.227 1013619.36 717127.4262 492210.6279 0 0 0 0 0 0 C15281;C19950 17beta-Nitro-5alpha-androstane;Samandarine 2M+Na;2M+Na Multiple NA;NA 633.4596 27.7 4;4 633.5842_23.3 0 0 0 0 0 0 59453.40045 147609.0405 0 52107.43445 91622.80669 112356.7451 191506.9682 93888.97311 194539.5635 86979.33676 122839.8195 149570.7453 208851.9611 229584.7955 0 85760.5087 0 130581.2668 0 0 0 254856.0962 202599.0885 0 121763.6542 148600.4424 0 106523.2741 0 0 89090.81898 69764.98513 156511.0486 118891.0178 157905.7824 198054.2436 182047.3119 57888.28097 0 0 0 0 0 0 0 0 0 0 258201.1293 53518.52582 0 134926.4574 151511.5192 422062.0229 192058.8127 178597.3284 221238.5208 0 31472.54903 221847.9392 283936.2393 62982.19273 86839.15366 0 238766.0839 139217.8812 0 0 65923.73978 158174.8224 340801.3058 202113.8045 94313.36977 0 252742.9558 28969.0814 121934.5789 191599.3501 347820.994 166927.9124 109168.8678 211227.1176 210752.5772 444510.4406 142104.5998 815042.292 0 0 0 0 0 0 0 0 0 0 139984.3995 215760.7192 164022.3702 99306.68751 371327.9283 139293.2866 309871.3468 164965.2429 95520.2872 79532.40396 186402.1984 118152.2527 74239.21903 148851.4797 210098.9533 261339.8219 169386.3272 267252.9702 0 0 141235.461 134715.5601 15572.00087 125355.5287 147054.0578 122701.1042 83547.5396 123677.0039 72540.31181 114842.0069 934169.3598 318882.6134 35659.94625 107514.1721 45138.30852 99488.05274 185449.5119 198119.4116 0 0 0 0 0 0 0 0 0 0 141242.5357 97668.24071 969563.5403 97300.65939 112161.4901 85081.98986 0 0 118420.3725 60553.74034 182233.1552 145475.63 0 106272.6132 163811.6647 84254.4016 89497.81418 0 0 91143.59664 207355.6562 232845.1323 260240.0919 227863.5419 56978.23175 104925.9262 135332.1433 198508.2497 43220.44805 144288.6423 278904.3134 186980.1967 212087.5459 148235.0656 107722.3321 0 0 0 0 0 0 - - - - - 633.5842 23.3 4 633.6101_23.7 0 0 0 0 0 0 153790.6132 691354.2371 811018.4551 305712.7302 349160.7163 487823.3547 563388.0231 529013.6603 401915.0058 745965.1992 318751.7439 433038.1061 514463.2698 551092.3339 538599.4179 342601.8833 0 461260.3043 0 0 406237.0131 698226.7858 342475.2649 0 490291.6686 326987.6003 0 502976.1508 386741.3549 0 283056.0808 225625.2525 229262.6267 536270.2352 511803.0918 413702.4339 165196.1006 275538.2252 0 0 0 0 0 0 0 0 0 0 457992.7176 424348.1611 0 354779.2201 475672.3284 229721.5635 500934.601 330203.32 436559.5861 374089.9154 234987.4918 482580.5577 459312.2752 488783.5998 389736.0978 201506.4779 672110.5587 537729.5243 0 0 495574.2377 425623.5766 558517.5308 378622.0728 345138.5261 184601.8855 573743.2783 218590.8948 614202.7146 462158.3513 681099.9767 582778.6474 413159.9629 304902.3327 375400.7893 250084.4314 298905.8898 354613.1447 0 0 0 0 0 0 0 0 0 0 321899.1005 446542.5253 296928.7244 199766.8213 788200.8937 980406.642 700496.547 346358.3881 405665.8696 537841.9867 309087.6422 301186.058 478528.9215 529477.7054 404587.4841 581446.0606 647871.5567 369903.449 0 0 482466.4991 441505.7167 1011489.979 402461.9814 522914.704 392184.7477 497820.3713 351799.8239 175114.34 442029.4614 662395.3289 418452.7599 240921.1696 215760.5778 295806.4143 313294.7231 338263.9824 397104.6723 0 0 0 0 0 0 0 0 0 0 292909.7068 255642.7185 201554.0791 231636.0702 528564.3933 277774.6807 0 0 496733.714 279695.2126 309550.158 313051.9007 0 309537.0592 694357.0044 347986.3691 320696.915 0 0 485287.8681 569378.6583 754372.2217 420487.2267 671592.5578 405549.618 713233.9177 511369.1149 1201718.921 186448.0574 519524.0463 476038.5641 818438.0834 437112.396 251063.7564 149573.0971 0 0 0 0 0 0 - - - - - 633.6101 23.7 4 633.6464_23.6 0 0 0 0 0 0 576755.6447 0 0 141533.0146 319810.8341 706039.6992 309113.071 113886.1562 150322.6628 111963.1052 197204.7696 185227.6507 156705.9478 291828.1706 0 270587.465 0 244845.4252 0 0 0 231266.4334 110659.9546 0 260789.1652 219053.5298 0 212569.9152 286604.3404 0 179599.3092 849841.249 93805.42045 154583.5769 148104.5977 492896.8588 181555.6317 138466.887 0 0 0 0 0 0 0 0 0 0 32458.78176 0 0 0 194332.9271 741474.4597 1122552.686 221325.8799 0 0 91426.89254 482679.9294 526845.6146 0 827168.6246 0 325699.7097 158178.3196 0 0 0 0 518463.4685 726031.7128 0 110211.0215 485134.396 502377.1635 715379.6045 49848.09335 293136.0212 0 519547.5417 0 0 506143.1704 0 145383.6659 0 0 0 0 0 0 0 0 0 0 215406.3025 223583.7167 764284.2484 0 426867.8506 393767.3987 455847.5606 315411.8429 0 0 0 0 308415.221 431715.6798 0 0 0 1379961.177 0 0 641460.1071 0 88863.52082 33462.24248 0 79539.23345 669463.9893 160429.4484 79097.41478 0 505499.398 508696.4953 0 17789.85574 0 516296.7042 1080091.538 112107.7055 0 0 0 0 0 0 0 0 0 0 278257.0779 80792.90397 90524.91608 242342.3137 165149.751 0 0 0 611132.1807 417459.8591 1613677.888 0 0 61053.82954 454888.5551 198650.4029 347631.2454 0 0 180335.829 0 234186.8175 176012.1892 194135.6326 135139.5874 210429.0232 0 548008.4268 182407.5064 369582.2782 0 421440.3529 349341.6416 127014.6721 0 0 0 0 0 0 0 - - - - - 633.6464 23.6 4 633.7254_23.3 0 0 0 0 0 0 0 0 276128.9036 0 0 414017.4773 592144.8498 595151.0518 0 236740.4341 230446.7184 35981.19472 421540.9739 106595.9312 104049.4186 166078.7058 0 850917.3286 0 0 199010.4265 196461.6762 161491.7225 0 410559.2582 302109.6615 0 0 0 910311.2342 192101.3408 149709.2268 21228.62012 535766.097 0 286423.0033 216815.5555 0 0 0 0 0 0 0 0 0 0 0 164023.7502 125616.0681 0 125729.5853 193001.5093 194739.5649 197673.7942 174671.0006 184280.4849 0 92610.10817 261615.962 216370.1899 126207.1447 217537.7077 119642.8243 258224.5891 239050.8799 0 0 98490.61959 183755.8213 221992.3052 191275.2606 684750.2061 142115.2969 158236.4631 160242.6308 286107.5159 128549.8055 138394.9332 188460.8208 152634.3947 214269.1991 176226.0512 193045.5388 200169.4511 72919.3607 0 0 0 0 0 0 0 0 0 0 0 162465.9496 128307.6379 0 343609.2543 538849.8345 494848.5209 102561.4517 204550.0167 45007.29879 0 143056.1593 378373.2646 626772.0215 261529.3686 375024.3426 236585.4534 0 0 0 267579.163 122472.2619 568609.7728 235992.5399 0 379699.7286 285385.7432 0 71963.28405 130632.9452 766008.3873 390039.7549 134444.5314 99984.43586 116413.6776 166887.7625 227788.7066 216931.4125 0 0 0 0 0 0 0 0 0 0 147053.8651 579740.3245 73666.45166 199561.3177 192616.7468 91934.20705 0 0 212063.5585 203339.7932 118354.6988 111193.5776 0 182753.3722 308165.0809 96495.36487 157866.1433 0 0 151821.5074 105273.8118 380498.036 179536.6759 238869.5423 123138.936 191002.9577 172412.5533 329384.8298 80197.37348 156206.1061 124048.9368 0 134597.8725 139387.2787 130151.519 0 0 0 0 0 0 - - - - - 633.7254 23.3 4 633.7517_53.7 1282533.873 3054339.595 792113.1274 798258.0515 0 1728057.507 0 0 0 0 1419366.813 373169.8674 1811314.97 0 610248.4097 911855.4516 1512425.215 2661600.788 0 520204.3465 1396085.133 1588642.126 578692.9007 1015145.975 0 0 1726452.781 3790646.727 685361.7021 0 0 908339.11 501819.1126 656772.9611 1853143.555 0 1002567.838 1109554.974 1368112.673 1792014.615 0 0 0 0 0 653198.1389 3459225.536 894406.8 1289985.399 2258978.179 2071245.908 2565851.492 0 0 1625149.346 1984411.934 0 0 0 730316.2947 306749.2059 0 0 1871251.314 0 0 0 853181.8796 0 1153726.909 875030.6646 0 0 0 949406.3405 0 0 0 0 0 1378884.023 3408504.24 0 1909272.236 1042800.25 899079.7716 0 0 0 2458486.786 0 0 0 0 3593687.817 1909125.956 1362716.728 1555505.327 2620288.52 1476478.28 0 0 1382610.948 0 2009607.956 0 1546977.543 0 637421.3619 3768372.98 2420642.619 0 0 0 0 0 1844119.993 0 1837565.126 0 0 0 0 336161.5634 2505366.708 773482.8864 1918850.335 0 0 2521348.755 0 1840977.861 824494.0294 0 0 0 2289675.228 0 126857.0975 0 0 0 1590218.328 2248895.753 1725803.748 901444.3119 1321514.02 1234397.759 980642.8021 0 0 0 2549769.355 0 0 671437.9798 0 6361539.805 1755294.026 930208.8498 868993.6304 485666.0117 0 1499203.368 1139024.651 0 431437.8632 542540.6988 0 739568.8745 1911924.658 0 0 1816583.838 1359274.189 1051100.128 0 1418856.155 1084079.03 1621988.014 1082526.655 0 0 1610590.401 868187.8192 0 969782.2539 1033441.121 1032319.677 1165990.553 961307.7038 - - - - - 633.7517 53.7 4 633.7763_23.7 0 0 0 0 0 0 374750.0454 346873.4233 425741.8475 482821.6905 418925.2664 531817.8898 522655.5418 415730.4348 502983.5028 370448.2973 378330.7212 314314.8099 535496.2713 559084.0067 392608.4092 370079.256 0 491322.2949 0 0 397295.3792 511395.5289 261583.1822 0 715411.4866 558959.7483 0 661758.1892 501969.5208 0 433881.7083 319317.5083 373140.2867 369628.2746 431881.3343 297835.7354 392565.261 295322.1471 0 0 0 0 0 0 0 0 0 0 357953.8245 356966.8708 0 422840.6479 567967.5868 860008.3105 351257.0157 199365.3565 414609.1198 500882.9918 313959.7597 703350.2378 557350.6154 349057.4142 473798.6945 463469.6355 696804.705 827378.2438 0 0 617013.1308 432166.4869 412135.8389 381118.1627 418213.7174 320743.1862 647909.2169 257846.13 486167.5393 536698.5973 433462.0925 570404.2687 431508.5177 160797.3008 438228.9125 370702.486 643030.9732 634286.2454 0 0 0 0 0 0 0 0 0 0 301672.1673 634164.5151 386135.0306 0 397171.4836 1394307.678 754678.0139 553220.2857 292897.0307 180156.6985 424943.7648 369843.2343 464435.9372 430143.4593 277354.7556 415422.0055 773134.9004 1149778.857 0 0 380856.5002 476295.5302 853236.2809 126256.9669 405363.466 873811.8835 743976.6137 885365.4075 97216.93409 628852.3635 639153.2075 842654.8736 196611.3838 317861.361 263567.7395 625012.5891 509420.5404 730405.8168 0 0 0 0 0 0 0 0 0 0 303376.8008 454601.8053 40113.4045 273908.4483 263088.9703 223458.0066 0 0 609822.0064 132359.5971 283080.3102 109622.8909 0 620465.6264 497334.3097 898468.4003 558438.7742 0 0 545858.2393 718557.7354 1462459.388 428433.1434 819989.1649 402675.6425 647261.9279 414594.8522 947432.2226 281498.5789 776551.7424 319616.6683 1271247.741 790065.5631 179018.9365 0 0 0 0 0 0 0 - - - - - 633.7763 23.7 4 633.8421_194 0 0 0 0 0 0 0 0 105101.1473 0 0 0 145546.4996 0 0 0 0 0 0 0 0 128034.4788 0 108194.7114 0 0 0 171996.8973 0 0 0 72378.79974 0 0 0 0 0 91450.3259 0 93260.25683 0 0 0 0 0 408449.7718 0 0 0 0 0 0 0 0 237978.0899 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55534.75331 0 0 0 97484.82474 127999.3085 0 0 289605.4616 196107.1203 0 0 69579.54875 111458.9661 445854.9629 0 0 204006.1658 204817.5353 133073.7281 27946.65255 121649.6602 586041.4205 0 0 396435.5301 0 0 0 0 0 0 0 57020.61102 114912.4044 152511.0616 79821.9763 94195.5333 92147.89025 0 115059.3818 131267.8064 0 53704.43333 113994.2228 106028.603 112634.6818 106826.8313 94480.19521 0 158520.0448 0 75027.47937 118897.2438 74762.79186 0 82835.86761 104233.1501 53216.71616 126943.0817 191147.4264 173508.5356 104681.4525 0 58500.42567 0 0 70434.22185 0 132042.3218 0 0 0 0 0 0 0 0 0 283008.5047 0 0 189227.3017 256695.3606 0 0 0 0 0 145046.8883 0 0 0 0 0 0 125040.8728 303815.8951 312994.7196 0 0 0 157326.4172 0 0 0 0 132202.6984 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 633.8421 194 4 633.8494_23.6 0 0 0 0 0 0 959147.6274 0 188052.8494 0 203977.8668 148953.2321 179727.6441 146012.8096 125059.4725 941845.6097 0 0 309419.3533 0 0 148699.9823 0 100691.83 0 0 218119.5537 268858.2225 0 0 390086.7221 110421.5785 0 0 357597.5468 0 299829.4938 104282.9899 106265.7891 61545.96966 149902.8824 126491.1237 109155.1847 0 0 0 0 0 0 0 0 0 0 0 152879.6422 0 0 563848.7604 355353.7107 0 0 0 274361.6068 0 161627.2733 623621.382 316723.42 328413.2802 459137.2161 0 334987.6558 347785.8922 0 0 165772.4922 130721.0088 431185.5631 167473.6321 357726.9882 118838.7464 187992.4022 216776.528 306434.6666 1030119.214 308857.7909 843743.4279 190548.557 672524.5512 764483.261 70004.15609 76021.9624 243413.7504 0 0 0 0 0 0 0 0 0 0 0 218767.4667 386459.5514 432802.7552 676871.8112 553602.9204 452948.7444 912532.8386 0 0 612879.0767 250459.267 217539.2943 340631.8829 0 271607.6034 64949.76823 649684.1351 0 0 140684.4252 667973.0088 1031713.599 0 111099.832 0 100610.8435 542243.3161 743884.4632 0 1676690.318 1678135.401 0 220018.9149 0 586450.0942 0 167673.5138 0 0 0 0 0 0 0 0 0 0 246242.2555 120562.9444 174338.0498 157928.3922 360127.8946 197802.3777 0 0 279808.8365 259856.8531 194185.2533 320276.0602 0 176552.0292 218532.0202 257603.0017 187251.4355 0 0 172907.6022 331929.2012 354353.9716 270038.5412 254152.5774 222076.9217 294620.2131 250438.4001 399623.8686 1138411.542 190064.0104 194151.4599 417573.4932 322689.5027 0 0 0 0 0 0 0 0 - - - - - 633.8494 23.6 4 633.8663_23.3 0 0 0 0 0 0 0 170761.9287 64204.58168 0 0 0 121189.7371 201131.4378 209419.8722 17196.46486 173906.061 199793.2851 0 803516.2307 0 155587.2246 0 218088.3114 0 0 0 0 0 0 94425.96555 39186.60644 0 0 70823.07719 0 0 0 77393.95246 159420.6539 253885.0922 0 66665.75842 143711.8374 0 0 0 0 0 0 0 0 0 0 68553.53386 264299.3636 0 0 2381340.919 0 248712.0224 0 0 0 321332.5383 309007.8999 0 0 84740.77864 0 241086.092 229390.5725 0 0 47766.12069 0 0 810191.2923 0 0 0 0 324238.9633 155017.1399 170570.5617 0 402877.3314 208823.0167 183439.6441 0 0 0 0 0 0 0 0 0 0 0 0 0 293084.7788 265788.6785 0 31576.04897 0 253786.5736 131607.9683 2788735.258 0 0 137391.0265 79391.72737 79936.64472 273983.7331 0 400542.6986 139824.0442 0 0 0 0 0 659392.9088 97664.74989 270547.9692 94051.25989 194611.4433 138341.9018 173649.5976 98449.36536 339105.4514 0 230883.6646 554319.139 0 49774.54121 0 252139.8093 0 0 0 0 0 0 0 0 0 0 159225.5269 160768.0791 97895.90145 305596.6184 0 92821.31836 0 0 0 0 135649.6428 0 0 76488.29378 260524.7414 89358.88743 240547.1096 0 0 113101.4061 0 156226.7806 0 0 164360.2498 505705.9353 148809.313 137038.129 0 0 104675.6169 266153.2864 140041.7405 0 135654.1026 0 0 0 0 0 0 - - - - - 633.8663 23.3 4 633.9165_65.2 1028632.045 1358445.943 2550051.486 2739300.72 2812526.133 1793026.203 1054236.409 869646.5525 1729169.697 1725770.627 1780884.293 1588819.263 938611.8849 937935.3961 1102302.817 880060.7183 573524.0842 782240.2233 1318912.234 1623916.82 2373602.662 712169.941 2743613.132 1455082.447 2097169.506 1820318.519 834830.0028 1689020.279 884902.7099 0 1021846.715 1383750.494 1125360.127 2274408.612 888235.5482 4381006.925 1710566.801 788612.6276 1049925.633 1746537.906 953391.3385 819329.0884 1388961.256 860154.9952 2087251.396 1958950.475 1861059.115 901489.3589 0 489828.4878 1341484.416 1125900.444 2283971.854 943820.4751 1228726.994 1537709.916 1287362.667 1179123.554 2150915.847 2607298.919 1183105.884 1309290.771 2563587.708 2170749.603 1382647.913 1852052.966 1403910.384 1929708.057 1553116.575 1407078.039 1488942.395 1704228.282 1065143.952 1741932.952 1116701.802 2014161.77 3215067.84 1435047.076 1224205.482 1396295.4 1204345.425 849703.2898 1621010.406 2667986.116 964178.5759 1190491.909 1275439.62 817157.1021 965892.5625 1419276.241 1179608.785 1147756.555 2043262.788 2064022.493 1488333.749 869890.7675 0 1686172.29 1244841.413 1914824.401 1439768.167 848082.6047 1379479.664 2665874.823 1192591.279 746308.1145 1622024.021 1509617.344 1902029.653 1615639.549 0 1863994.104 1129236.786 1831574.134 980567.1426 1254248.014 2789724.234 1442313.699 1392545.331 2128680.834 1373223.832 1269752.689 1616888.725 944144.2062 1022547.42 1289743.56 1009034.645 1465813.616 1057797.848 1336677.047 1586696.925 1384533.133 4091240.357 1205126.166 1422279.702 1015345.03 2252184.132 1017415.072 1639547.134 1044028.53 1332966.379 1286871.082 861537.8784 1844483.883 1301912.982 0 1033210.174 1454635.648 976186.4496 1054490.126 2114419.208 1326060.131 1133286.355 1241107.606 1647841.366 807214.3798 0 0 3958527.744 1490907.126 978635.0684 1905815.88 1484893.464 847964.0832 986716.7225 1193108.819 1515670.501 1210823.121 1054802.871 996177.0379 1229381.308 1827853.232 2430057.885 2235271.474 1649464.485 1447721.734 1531571.977 1452948.687 1217411.36 1650583.334 1672884.756 1125839.079 1210933.026 2159078.62 1290417.373 1174892.671 1792973.344 1690739.874 2289520.906 0 1708628.125 - - - - - 633.9165 65.2 4 633.9304_26.7 0 1879413.354 0 0 0 0 0 882453.1462 1945153.154 0 549674.6879 1011883.36 621122.7652 0 579240.4747 516736.327 0 0 0 0 0 0 0 737275.7395 0 0 914295.5319 0 0 3112184.058 477184.0976 484649.5003 0 1489890.41 488094.5453 5312755.297 0 442619.5947 0 0 358591.2667 0 461657.1885 0 0 0 0 0 0 0 0 0 0 0 613340.3045 1096266.56 0 1091036.355 1456312.467 0 808142.189 2017568.594 0 0 540099.4241 494040.5917 0 0 2488879.275 1275441.141 930986.226 1462947.057 0 0 0 0 1909814.936 933487.7366 730013.1208 0 0 1429140.661 777050.2115 430426.1822 1009035.221 3920192.78 2598208.947 1433107.076 1242671.972 550253.8194 547287.3877 698836.1044 0 0 0 0 0 0 0 0 0 0 574216.3844 0 1332421.395 756919.3112 663923.8458 471723.4373 618502.8234 3561472.292 916665.8779 0 1271253.485 845967.2876 2811308.513 991162.5637 609395.6491 751630.645 902588.7885 809419.0307 0 0 0 0 729811.3358 0 656666.8187 2507868.68 2225793.023 2505656.265 545299.3115 2127386.191 1011223.022 917338.3732 0 807013.2562 0 951684.7577 0 544253.781 0 0 0 0 0 0 0 0 0 0 587438.5798 2290257.808 1416629.997 1166517.645 835280.8665 261555.4467 4548225.823 4887632.565 739972.5616 0 550513.7148 1311294.835 0 330786.5899 2527132.875 787153.0504 428734.8728 0 0 689219.0654 501632.5097 873149.7592 276492.3482 0 567118.704 1027251.194 1274630.265 958360.8169 0 620908.3034 0 474481.906 617854.053 0 1077482.45 0 0 0 0 0 0 - - - - - 633.9304 26.7 4 633.9413_24.2 0 0 0 0 0 0 0 391347.5202 448862.2666 0 381952.635 510282.9375 527649.9863 536024.3817 517651.2912 732319.7117 526438.4366 0 0 0 667453.7179 390464.6908 0 457826.7175 0 0 289321.7864 1381120.546 0 8198903.899 471102.4454 507122.9911 0 398356.0614 363531.3461 7435903.579 0 444587.9764 161861.1368 503366.2853 377188.5006 245697.3271 458518.4867 340361.8733 0 0 0 0 0 0 0 0 0 0 597658.1878 102409.7835 0 150745.7061 1333127.631 1186966.708 977712.4808 1601221.476 1533141.608 0 348010.2542 3521901.238 0 0 1902899.082 1197619.197 1196146.265 2239719.527 0 0 957508.4489 0 2520718.657 622829.2047 405473.5256 613900.2482 1971946.112 279993.6897 1725873.154 1167607.801 829072.3073 2565222.477 3188133.032 566599.3588 933463.1775 0 0 1154392.528 0 0 0 0 0 0 0 0 0 0 1425302.727 1603993.751 0 598380.4369 0 3129825.065 2547647.435 0 1608496.609 0 540083.981 0 1917009.955 1092656.723 799560.4707 3154314.918 945178.5154 1571212.023 0 0 876324.4683 747928.7279 847413.6378 708920.2637 921360.739 1042673.024 990598.9084 2302155.412 0 1243493.664 1227453.951 2080794.399 1323993.924 0 1257090.712 187226.2232 0 1304199.264 0 0 0 0 0 0 0 0 0 0 567355.7067 400190.6952 393265.9811 330144.0804 580141.3149 416756.4502 7259746.262 9109386.01 595573.6005 0 867038.9429 706240.5307 0 469554.3781 779701.5756 768897.4125 790983.8599 0 0 661975.9194 567177.5606 814984.1719 521964.522 721166.0767 479949.3796 992897.7188 479727.0992 754633.7658 3752811.303 571961.1875 0 1015538.603 522805.6018 481082.849 258721.6024 0 0 0 0 0 0 - - - - - 633.9413 24.2 4 634.011_23.4 0 0 0 0 0 0 0 46158.2435 0 431445.3788 65342.19834 64183.38204 74067.8762 85056.54068 0 175047.2256 92211.95011 144228.7658 0 87278.81069 0 0 0 152036.1768 0 0 32474.24622 154685.4355 0 0 110380.5344 875644.9029 0 124261.4179 95839.0773 0 44395.50871 485877.0648 0 0 191047.6501 104127.9891 44291.44026 51756.24239 0 0 0 0 30887.90545 0 0 0 0 0 28503.05855 79805.09165 0 0 0 149479.8975 104980.2157 64645.68048 0 0 365887.2841 347865.8264 129762.09 130889.644 0 0 474655.7582 292163.9907 0 0 0 0 0 154771.0365 186712.3767 37251.5837 182479.1978 181698.4977 95817.91955 448437.3957 298483.6464 91629.35207 22374.78595 178916.7518 159174.8542 68031.0191 0 849701.1788 0 0 0 0 0 0 0 0 0 0 77401.50288 109934.2387 77601.92037 122866.9726 105175.2216 211590.2787 265222.5541 272966.1333 100901.2148 0 181129.5833 223797.3629 128038.988 142188.878 71050.20324 155167.5006 204626.2544 125010.7487 0 0 146354.383 89530.63165 396292.2807 170704.2797 76897.28009 69109.19433 151929.7213 116732.5385 98195.71675 104576.8717 220683.1514 225806.9284 0 603645.8831 56206.45401 722859.3251 153366.0928 90999.20815 0 0 0 0 0 0 0 0 0 0 164973.4946 0 0 123483.9168 170541.7904 0 0 0 412742.8246 0 0 0 0 305610.8721 141042.1242 113657.5567 62362.7071 0 0 372562.9762 169831.3181 538282.5387 295540.4911 92614.26902 130215.5797 77565.81155 385418.2582 444946.8047 592602.7956 256790.6253 0 119527.364 37258.68066 0 34792.36245 0 0 0 0 0 0 - - - - - 634.011 23.4 4 634.0467_23.9 0 0 0 0 0 0 0 241053.5314 1355866.022 283476.7584 805283.1173 794974.2103 571399.3072 211608.9396 647235.5602 310522.6319 46418.58709 241766.8632 355652.6228 334172.1057 0 614073.3587 0 209418.0424 0 0 136344.7211 377911.4156 107200.4518 0 248974.2516 247096.8412 0 593216.4803 300625.5055 0 251330.493 373298.6309 397529.0908 204991.6647 153849.4319 248759.4096 0 333148.4466 0 0 0 0 0 0 0 0 0 0 93541.73445 379632.5838 0 0 947849.821 1179032.206 210528.0732 219376.8423 619792.627 0 181190.4369 532962.8711 318626.2506 506880.9791 630961.399 169423.5229 411187.25 281177.9337 0 0 0 0 215117.6293 206067.7518 543652.7149 355976.4321 844749.2907 0 410453.9992 772715.8598 1050553.663 668693.7556 507155.3435 176419.8142 443758.5158 984468.1339 560829.8591 443354.9168 0 0 0 0 0 0 0 0 0 0 157262.7594 621188.1653 48545.45239 291062.0624 168037.1462 1026436.717 487925.6277 728762.104 381733.0594 254890.7806 674062.9612 312614.3658 712389.8768 270286.2915 263053.9512 797940.0461 688328.9704 575991.4594 0 0 587055.5331 380970.8979 455691.9701 352225.0809 350191.2216 2166170.44 359444.3109 70647.12718 305222.1809 309163.8391 586761.5601 796635.5725 478054.3379 78922.4916 35842.59278 251492.6951 316014.4683 274736.7297 0 0 0 0 0 0 0 0 0 0 397905.8439 250905.6007 305155.3331 157207.8046 688363.5871 206043.4135 378573.5637 3025425.84 562448.7748 579409.6325 489914.8841 263499.8358 0 283804.0411 608355.1499 250424.4005 419174.9343 0 0 241967.5761 515954.7722 636806.2154 229752.8763 437577.9433 277074.2782 377398.7229 361951.0369 597029.3453 599747.2775 313457.0718 197672.5177 538528.1139 413874.4851 197220.7196 354735.9326 0 0 0 0 0 0 C04613;C19823 UDP-2-acetamido-4-dehydro-26-dideoxyglucose;UDP-2-acetamido-26-dideoxy-alpha-D-xylo-hexos-4-ulose;UDP-2-acetamido-26-dideoxy-alpha-D-xylo-hex-4-ulose;UDP-2-acetamido-26-dideoxy-beta-L-arabino-hexos-4-ulose;UDP-2-acetamido-26-dideoxy-beta-L-arabino-hex-4-ulose M+2Na-H;M+2Na-H Multiple NA;NA 634.0467 23.9 4;4 634.1095_23.7 0 0 0 0 0 0 0 137279.0149 187677.3413 290051.9009 518324.7292 130852.5678 400515.811 403575.6926 749966.6083 412424.2973 127743.4777 299198.2427 952817.9647 671412.2521 74315.83872 162690.0486 0 508081.8801 0 0 86385.86846 772185.5433 0 0 390338.5735 189529.6234 0 859811.1856 330355.7498 0 333166.1088 183797.0676 140817.3136 150242.2557 239864.078 338133.1972 233423.2163 543603.2972 0 0 0 0 0 0 0 0 0 0 185930.489 781131.677 0 56792.83321 411172.0869 217808.375 349328.8833 241491.6483 862983.9844 317646.2545 373447.4374 353691.2156 382392.5998 125055.4755 173988.8425 149748.3716 523246.88 286314.6125 0 0 240794.9134 464764.9582 1043301.18 468079.5687 198891.283 193838.883 309644.0417 0 478633.9364 522789.2161 430373.0162 189969.4562 371256.7465 52744.10309 390351.475 54845.73763 337706.7919 180705.215 0 0 0 0 0 0 0 0 0 0 135482.3213 246076.202 0 0 902529.2644 901272.9817 628428.9882 1042314.931 287300.8285 286678.5816 531969.441 487870.3822 390371.3648 83746.12992 224974.6509 419804.0537 460574.5528 678106.7417 0 0 551624.2936 209468.7089 468322.3981 144468.5097 134362.3793 258216.9362 319420.3529 352256.9476 76809.66581 371439.4769 235040.2891 1061463.631 389466.1852 291467.6788 59098.1815 220978.7391 250017.7825 237566.181 0 0 0 0 0 0 0 0 0 0 246849.1914 250915.9955 178391.0612 239736.02 316172.0385 233771.479 0 0 569550.6034 265700.7275 275086.3858 235270.0856 0 278034.2486 447018.1751 248490.5413 408046.3404 0 0 317089.2519 231330.6887 540368.0796 255627.3065 322517.228 408898.0806 383688.7716 260725.951 552376.5945 301396.7441 331636.0786 438622.6746 394414.3676 282621.6916 221076.7744 201822.1757 0 0 0 0 0 0 C11447;C12557 dTDP-4-dimethylamino-46-dideoxy-5-C-methyl-L-mannose;Cefepime hydrochloride;Cefepime dihydrochloride M+2Na-H;M+ACN+Na Multiple NA;NA 634.1095 23.7 4;4 634.1527_23.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 457964.1141 0 0 0 0 0 0 0 0 0 131681.8474 0 0 0 0 0 285893.1283 0 0 0 0 482213.698 34877.67583 260875.6533 0 0 0 0 0 0 0 0 30745.15819 0 43242.5692 0 0 236418.8139 1483046.891 0 0 0 0 0 0 231322.7748 0 0 741684.6951 0 69062.90481 0 636412.3747 0 0 278487.3954 0 0 0 0 0 0 0 0 0 1035707.074 0 0 124137.5912 552437.6979 236705.2978 0 306059.8144 8775.95529 0 0 0 0 0 0 0 400457.8413 34018.1787 368495.862 0 283363.5328 0 0 185525.8777 0 0 0 445089.0034 0 0 538541.4799 0 0 19072.47738 376047.5479 335585.9197 38607.60106 0 520379.3018 0 1395188.211 1195494.488 288571.7509 263924.9519 31776.8329 171189.9971 0 0 263032.7799 444783.3653 313525.6434 0 871193.5823 295356.916 0 0 0 0 0 0 0 0 0 0 114693.7129 89792.32458 96314.45989 86530.90255 433648.5024 0 741352.8625 0 0 0 300457.6259 98719.95059 120994.7189 0 273744.9139 0 145360.1756 365432.2165 121269.2406 132076.23 103831.6774 201998.4723 2058983.664 0 150444.1431 137918.676 204945.6828 0 203982.7305 185652.6173 152200.4206 70023.80734 83900.73874 308268.7375 197470.2814 150121.5446 86397.42168 93645.31494 0 0 0 0 C08639;C16306;C16315;C20469 Cyanin;Cyanidin 35-di-O-glucoside;Cyanidin 35-O-diglucoside;Cyanidin 35-di-O-beta-D-glucoside;Cyanidin 3-O-sophoroside;Tulipanin;Delphinidin 3-O-rutinoside;Cyanidin 37-di-O-beta-D-glucoside M+Na;M+Na;M+Na;M+Na Multiple NA;NA;InChIKey=PLKUTZNSKRWCCA-LTSKFBHWSA-O;NA 634.1527 23.2 4;4;4;4 634.2176_246.4 0 0 0 0 519592.6624 555255.8306 0 0 1679129.253 0 0 154995.4238 0 0 0 0 0 0 0 0 0 0 0 0 598309.0551 226186.4984 61401.08758 0 0 219986.7881 0 127458.808 213167.7661 23517.15941 0 651818.6947 12404.63973 0 0 116265.4716 0 27748.55578 19586.27385 34284.93173 238777.3271 236775.1977 0 0 0 0 0 0 0 0 192258.9313 0 0 0 0 446209.0219 0 0 0 0 0 0 0 233413.1121 132502.6598 0 0 380304.9652 0 0 151499.639 687017.5115 0 0 0 13803.28635 0 0 0 138664.9261 0 77845.40739 471887.3593 18398.25172 0 151854.983 0 57839.20664 230124.2308 228357.5362 0 0 0 0 0 0 0 0 162593.3538 101078.1707 120671.4807 0 105984.6033 0 133892.0994 2401680.627 112456.5143 0 165191.6777 94705.08772 0 0 96428.45587 199656.1024 122766.7516 156101.6576 0 0 119192.489 100291.5626 175748.1525 171441.0544 102773.918 186682.3088 372065.594 206430.8639 148652.8285 111900.3742 235592.2707 0 276296.8651 0 0 0 0 152707.2247 143265.5767 134640.8022 0 0 0 0 0 0 0 0 0 0 0 0 234299.8835 0 615983.5239 0 0 115282.4501 165452.1118 368444.9393 384061.21 0 0 493011.9564 0 0 0 52131.56876 0 0 0 165919.3983 285064.1116 524763.4084 186471.1048 142658.32 47229.06554 37781.42204 443198.3226 0 394245.3861 1206436.543 285765.4864 90713.85966 143494.9854 0 0 0 413497.591 C04275;C07028;C12629 12-Bis-O-sinapoyl-beta-D-glucoside;N-Acetyl-N6N6O-tridemethylpuromycin-5-phosphate;Isoswertisin 2-rhamnoside;7-O-Methylvitexin 2-O-beta-L-rhamnoside;2-O-Rhamnosylisoswertisin M+ACN+H;M+2ACN+H;M+ACN+H Multiple NA;NA;InChIKey=HFUYHHROXLKXRR-UHFFFAOYNA-N 634.2176 246.4 4;4;4 634.2437_28.8 3468177.872 3061594.38 3340073.435 4459863.029 0 0 134349.0188 157379.855 273584.1262 0 428389.6536 264477.3568 459598.0756 350341.2235 520024.2396 224210.2143 209927.7054 110649.4897 239605.6905 647051.782 289650.4339 0 0 547561.6948 0 0 178894.6548 599528.9658 306813.1698 0 906714.7615 912702.3426 0 326157.9259 251651.5717 435786.0522 176774.7987 181452.5118 174383.1882 470787.203 770520.9945 137129.2982 148824.8641 463461.2382 0 0 3305090.676 3694696.214 3530595.001 3143445.287 3668074.242 4148068.962 0 0 460535.2074 83044.40166 0 249500.7842 735138.9595 559636.1178 225354.8168 393895.6579 182117.5801 342807.7206 314110.4267 1008793.074 442665.9691 338860.8415 540697.3743 606697.9939 651979.9157 403191.5224 0 0 362128.6908 461507.6507 224974.4145 235661.8033 292366.0111 176668.6137 891912.1422 191888.7194 1100685.68 396025.9107 560484.1321 521237.197 782975.1413 703662.8132 197566.1097 585584.2981 654642.9143 800092.6974 0 0 4030801.059 4219037.982 3319519.553 3337804.665 4326213.239 4843637.362 0 0 214877.2407 555834.8503 389689.9691 102987.5963 290550.2104 538272.2947 1226310.572 531527.1043 582859.0843 192415.8006 814827.1088 296231.6012 349349.9753 356022.1025 452871.3314 1305504.637 327066.444 463127.2063 0 0 586958.6579 734358.8216 590529.6195 0 556658.6374 198867.2771 414845.613 221730.1992 329093.5812 481421.1241 1745163.079 954712.1792 178779.2936 234893.9876 325122.2335 305738.5788 450199.0465 496708.1277 0 0 3606403.45 4217993.557 3167961.327 3272243.459 3496764.406 4345890.537 0 0 380373.322 294459.2386 123685.6326 191403.5982 274837.4863 158039.4352 0 0 489658.7806 0 196339.7669 150284.2936 0 197642.3143 807180.4601 378540.3635 681314.6686 0 0 673336.9158 349267.7317 1100140.429 305680.7547 334680.1893 319157.7127 448303.1884 484295.6796 607713.9013 885195.0589 185878.0289 716000.8226 439880.5428 277195.0889 134159.7287 0 0 0 3256016.074 4024656.145 3336470.828 3556494.073 - - - - - 634.2437 28.8 4 634.2742_23.5 0 0 0 0 0 0 107184.6904 110686.7522 157569.975 222060.5149 289809.0927 0 184334.5784 271869.2039 220303.468 410550.8896 178883.8978 225247.3009 100299.1947 151684.9207 427102.0233 0 0 177147.1548 0 0 183517.7189 188066.564 0 0 475928.4129 176528.8232 0 203588.9624 667796.0175 0 142245.3526 121894.7412 88032.76628 345152.4983 697470.2951 152999.8859 149602.352 153169.3678 0 0 0 0 0 0 0 0 0 0 159476.5943 63118.55274 0 214402.9269 313229.901 411931.3244 417198.2425 118472.1254 0 0 220062.823 500249.0666 182101.9222 126137.6124 290710.1184 0 355878.2554 798348.5803 0 0 163989.5187 189064.4636 884085.8661 340093.8274 263659.2457 147112.8462 0 0 245771.2697 282345.5949 380149.9981 236850.9662 0 102343.4679 329444.5583 508958.5095 231547.7167 178033.2539 0 0 0 0 0 0 0 0 0 0 120966.6125 289644.7744 0 278147.7263 373369.4272 417806.547 711350.6154 389349.4533 0 243910.9632 788414.7225 150772.9046 0 489336.8865 120279.1313 0 235706.1937 0 0 0 307084.5568 407255.9271 327605.612 0 187630.1194 285868.1932 155837.3717 244264.1616 233231.5221 322909.3452 0 161329.721 197830.8022 0 0 0 262425.3427 214359.7045 0 0 0 0 0 0 0 0 0 0 237777.3202 154811.683 0 158087.4493 324604.1483 154268.2772 0 0 593400.9565 14643.63756 151892.793 281344.614 0 102361.9465 205129.815 308788.5966 458859.1773 0 0 0 125206.5692 679810.4353 235225.5272 272021.2575 373660.5793 444637.7864 0 537120.1236 0 291964.0248 204891.3297 495512.952 320715.7019 205793.8831 0 0 0 0 0 0 0 - - - - - 634.2742 23.5 4 634.3483_28.4 0 0 0 0 0 0 0 0 0 0 0 8033184.221 0 0 0 0 0 0 0 0 0 20174682.75 0 0 0 0 0 0 0 0 0 0 17123085.66 0 0 0 0 0 0 0 0 4809724.608 0 0 0 0 0 0 0 0 0 0 0 264234.8391 0 0 24305540.18 0 1207178.819 0 0 0 0 0 0 0 0 0 0 0 0 0 249012.6683 2579691.589 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1110139.848 326726.4143 0 0 0 0 0 0 567034.9523 430506.1741 0 0 0 0 0 0 0 0 31234644.26 0 2741472.547 0 862963.1317 0 0 10150278.51 0 0 1061878.227 393350.5099 0 0 0 0 1537848.114 0 0 0 0 0 0 0 0 0 3968709.005 0 0 0 486539.0328 443168.019 0 0 0 0 0 0 2859637.653 3667553.232 0 0 0 0 0 3148278.955 0 0 0 0 0 0 0 0 0 0 0 4161408.914 2582341.735 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2502817.762 2969750.829 0 0 0 0 C20532 2021-Diprenylterpendole I M+2Na-H Unique NA 634.3483 28.4 4 634.3997_39.5 3148341.164 4884020.971 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11185811.95 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4031838.617 3875944.776 0 6007900.104 6098997.758 6514386.406 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3211865.93 2883526.724 5442871.597 5848775.071 3417531.666 3567853.939 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3313606.5 6155062.06 0 0 3620312.75 0 0 0 1634746.241 0 0 0 0 0 2475294.678 14350665.22 0 0 0 0 0 0 1206023.49 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4239200.718 3768044.097 0 3762537.009 C04859;C08885;C11972 (20S22S25S)-2225-Epoxyfurost-5-ene-3beta26-diol 3-O-beta-D-glucoside;Agavoside A;Avermectin A2a aglycone M+ACN+H;M+ACN+H;M+NH4 Multiple NA;NA;NA 634.3997 39.5 4;4;4 634.4177_50.8 6667059.87 21997355.27 14047224.49 14340779.1 1233191.011 1856076.412 206570.7717 1101538.134 0 1101610.254 2022559.971 1061963.686 2363328.778 915225.0305 3326630.936 1323592.025 1027233.779 1143493.375 4894629.401 2909588.869 2686303.887 2617139.294 474336.2678 1465953.292 1006025.291 841674.5005 0 1243364.584 938194.6114 0 1688647.711 2281986.431 801982.3008 4396147.223 962843.5337 0 0 1035412.441 1018375.698 0 706865.213 1580282.272 1380218.145 1701284.069 927270.103 601196.8573 9783461.675 12126075.99 22777768.14 22477365.97 15883966.92 14050451.73 633499.0609 581762.0975 2884069.91 2071699.642 869528.399 1193485.145 1773619.753 3900980.562 1146944.567 1431810.79 0 0 0 909696.2671 2121520.985 2291149.275 4408072.647 1231380.054 0 0 938895.765 0 4642908.149 2040538.588 5047853.129 1674040.006 2215849.02 898670.0324 0 0 0 0 3244779.756 2820476.813 1176764.078 4039700.575 1407512.264 1508334.321 0 412656.1112 1686740.505 0 11641750.12 11703305.27 16618002.59 18173001.8 11257056.48 12273349.67 0 3753399.172 1122730.175 0 0 0 0 0 0 0 986137.8239 3190486.621 0 0 0 0 0 3197117.071 1795211.639 0 0 2842504.122 0 153846.9792 1605696.612 4215332.097 1784816.875 0 5529248.542 2885994.025 0 0 0 0 0 938528.0872 0 948727.1286 3866180.086 413173.6941 0 318294.457 9665200.604 11337203.14 19612829.22 10004315.54 7701495.937 8990474.578 1435972.028 997494.3462 3821935.925 0 0 4756544.875 2250991.152 1160092.996 784728.2679 0 0 0 0 0 0 0 2511788.377 2635944.677 1840305.917 892819.6436 2016494.8 3057240.513 1356168.1 1548617.49 0 1202409.401 2397508.668 4582295.466 2971776.588 1557582.529 0 1267101.245 0 1812040.032 1304706.975 3153720.43 1834674.516 948228.6823 1273931.227 9551471.712 7403182.439 24004018.66 0 C09085;C09242;C10170 Calebassone;C-Calebassine;Tabernamine;Santiaguine M+NH4;M+NH4;M+ACN+H Multiple NA;NA;NA 634.4177 50.8 4;4;4 634.436_29.8 0 0 0 0 0 0 5678492.07 13189170.88 12882084.21 11556758.58 17388385.41 17547177.65 17046673.44 10493692.61 11518714.47 9436101.148 8285708.463 9823950.595 17038188.18 11575558.78 12650409.81 15392612.36 0 29604222.21 0 0 18266347.41 29744115.98 9470940.018 33032455.11 16650053.83 19951638.2 2040046.949 12619644.99 13279645.61 45143195.13 15933854.19 8626017.899 11236308.91 18497751.42 13310088.61 14212787.3 9848307.821 11823041.28 0 0 0 0 0 0 0 0 0 0 14015090.46 1496147.796 0 20441320.85 13566441.65 7543533.547 11388446.64 11606497.81 19626350.34 6951581.184 9563584.648 23233231.71 19248674.11 7612104.599 19987833.66 13692762.98 36130885.36 28123828.96 0 0 16520706.92 26758556.76 24979869.44 13520271.18 15887403.97 8480503.979 13527442.15 14995910.53 28779546.79 12682270.49 18727340.45 6472390.777 11211228.26 14263848.82 13967660.81 5482736.233 11585275.72 17985521.3 0 0 0 0 0 0 0 0 0 0 9502023.805 15667427.21 5844117.421 5869834.805 17672050.02 35932385.7 37914139.91 12604749.09 8601203.162 6726020.077 14552391.46 21572751.1 27149355.32 15426101.99 17422481.16 29239904.19 12678515.23 15865030.51 0 0 12302061.84 16344179.55 12527647.92 2431045.171 12678989.66 11549198.54 19271649 10169990.43 8809847.906 13490927.6 23599154.1 30787902.55 9433361.641 10709267.1 5552428.142 13661664.45 16365689.77 20263043.48 0 0 0 0 0 0 0 0 0 0 14387022.71 11626632.58 9579964.774 9787936.125 13237863.51 9158975.559 14587480.6 17289409.08 16761147.01 10936041.28 16253351.39 13986499.75 26512076.27 37124879.8 55625039.92 14960279.75 18113976.75 0 0 15072023.31 12286735.17 15634559.44 13548637.97 16054200.16 17039444.25 16863589.71 15450057.56 19624018.42 15984837.68 12543708.81 12289882.83 14688366.34 15207338.16 10831896.81 8867455.953 0 0 0 0 0 0 C05151 12-O-Tetradecanoylphorbol 13-acetate;TPA;Phorbol 12-myristate 13-acetate;12-Tetradecanoylphorbol 13-acetate;PMA M+NH4 Unique NA 634.436 29.8 4 634.5409_25.7 28733428.58 28600388.72 33837345.61 38987257.66 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1231580.469 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20868328.25 25323493.36 27014492.89 22107699.52 34743342.91 34696473.28 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38044609.06 32009161.22 25925114.56 27123971.77 39248127.17 31389222.42 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33762788.57 38405469.33 30516633.96 35223455.15 35071273.74 33575989.44 0 0 0 0 739322.0063 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28813954.11 28565297.56 30267668.44 29986131.44 - - - - - 634.5409 25.7 4 634.5684_56.3 0 5169043.626 4018584.743 4320880.927 0 727426.2863 2160877.571 2372647.476 1868912.199 1721586.664 0 991466.2649 93829.19356 1553098.87 872716.6881 1551256.853 1022410.462 816760.9499 1248176.308 0 0 681749.2102 0 1190841.705 961782.13 0 2717115.639 1438689.271 886299.9975 0 2547918.45 1518233.685 0 464558.6932 2727140.725 974933.0877 0 353561.4623 466275.3888 1566007.985 434867.0618 556724.9105 323804.3182 1584853.665 954455.1284 1223413.781 4994248.679 4933206.737 7523999.331 3966333.114 8613182.752 3675332.108 0 963126.5523 2395317.468 830527.7595 1472188.804 1088826.109 2942669.277 1900232.183 2915503.66 1525754.968 2108871.392 1384116.825 717919.5738 754882.4201 870501.479 929206.8522 1173154.266 1810611.865 1012011.753 829024.3878 656978.4915 953353.9478 1274706.115 1094218.608 1035052.848 1624330.511 1319859.577 1229146.717 1623398.724 1324040.996 0 749454.7419 1796244.41 1321396.139 1210302.949 893402.7752 1052053.536 1074870.403 1417186.109 921401.3719 1301089.838 1202022.857 4113316.952 3905616.413 5522413.85 5509098.987 4130288.129 4303254.969 788556.6346 1062572.208 3035902.429 543702.8484 2150270.853 1474027.332 233700.5973 751647.9269 1850745.097 2716346.668 1050482.591 212453.3907 1459519.945 379729.5713 1379909.592 1105630.773 3591877.978 502625.0305 1562896.979 2085288.709 1237618.823 1123082.04 2748235.352 938367.0191 913923.2016 481153.5775 969471.7014 2081102.393 940074.5802 851580.398 717573.5565 607932.9162 836423.7859 2513343.231 1345604.284 548731.8567 460340.1435 4733829.54 0 1547743.426 0 1170922.236 4792035.924 4201408.47 6100639.295 4307168.539 4142419.318 4453647.612 563416.8788 932688.3419 882509.2239 1845143.768 885287.8553 849962.6694 700268.6269 1822307.16 264458.4962 5115916.54 2656026.676 779805.3768 4473633.252 744300.3463 1357789.592 1698513.056 644195.618 644940.5461 951668.0806 828802.3985 1004387.42 1053054.284 876727.6529 2105254.401 1319539.112 1941466.784 1219867.072 754378.2774 1491476.474 1745186.698 1852140.285 827249.4973 2061361.381 478491.7606 2342859.247 1300981.278 957591.0053 1576819.682 1095072.873 4937569.809 4978353.045 5001227.148 1571123.388 - - - - - 634.5684 56.3 4 634.6034_23.6 0 0 0 0 0 0 0 158119.6138 0 0 0 0 373803.2883 0 0 292951.866 91569.62173 0 0 0 478306.0374 101575.8225 0 0 0 0 0 296025.6196 0 0 540658.5581 0 0 287833.4435 0 0 0 102106.3663 366475.1835 72603.93158 0 158450.7661 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144543.2965 333885.4573 117658.1315 0 79583.53788 313636.0734 0 0 0 0 142905.961 634034.8708 0 462266.3575 216200.717 137428.7878 0 0 155528.664 462497.0773 801810.541 85830.90824 0 769046.2203 100611.5205 0 0 0 0 0 0 0 0 0 0 0 0 76558.86827 0 89828.79383 0 0 0 528556.5091 0 0 0 0 0 0 0 0 0 0 0 0 0 381130.6277 327131.8352 0 372500.4813 362979.4134 0 141625.3945 0 290043.7362 172682.5231 628715.0772 367064.7686 536496.1914 0 0 0 0 766235.3533 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 70816.25259 0 78189.97742 0 0 0 0 211458.1045 210387.8045 0 0 498964.899 0 298924.4175 0 263338.6765 105601.1148 398677.363 396545.7138 186621.4604 0 281165.4484 0 0 0 0 0 0 0 0 0 0 0 - - - - - 634.6034 23.6 4 634.6412_23.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376633.9876 0 0 0 0 0 0 0 0 0 0 0 308088.792 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249450.3154 186937.4826 0 0 0 314007.3229 0 0 0 0 0 0 0 174978.4146 0 369625.5063 307384.7458 0 0 1825814.196 0 0 0 0 0 0 0 0 0 136562.9464 0 0 0 0 0 0 0 0 287237.5664 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 446451.1673 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 99390.83244 0 0 0 0 462536.2455 0 0 0 0 0 0 0 274419.0894 0 0 0 0 0 156751.7453 0 371345.3812 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 634.6412 23.7 4 634.6571_55.7 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1816783.286 2168525.352 1555901.166 1865488.446 2120416.667 1907594.274 1657463.877 1771036.95 1790844.549 3443843.492 1235502.981 811203.5946 2818180.53 2096375.803 752770.2118 874165.5773 884037.2772 1786958.045 1908977.129 2213875.511 2644919.997 2105933.111 2532307.381 2497293.116 2733469.625 2647016.95 847882.5121 2233038.649 1981214.232 2203535.597 1878689.317 2375404.4 2244123.701 2127621.369 2663181.64 1915383.019 2142879.453 3051531.694 1781229.128 2384780.619 2337734.648 1730132.824 1730107.688 2400008.028 1970010.741 1535215.854 1756625.926 1868913.901 1963640.212 1760194.41 2127344.019 1491656.568 2201142.548 2218389.798 1920960.267 1566808.616 1807478.536 4390591.922 4383228.514 3208133.041 744228.5991 4539034.663 3186868.099 1398970.124 1125479.183 2121182.346 1956179.732 2608456.312 3727030.144 2973695.013 2300167.76 2207942.791 1926385.667 2204913.77 1854405.561 2882807.388 2301979.995 1911325.185 1738506.392 1348355.453 1496673.143 1451686.832 1612236.527 2199316.322 1846324.694 1953968.342 1708690.302 1696517.031 1744496.426 2056850.72 1760969.214 1593496.32 1678919.034 1953527.455 2246983.89 2198038.87 2002093.799 1834065.642 1931211.466 2268373.282 1840412.713 1595242.48 3903704.09 2840102.792 2394616.872 2457099.168 1988798.024 2400098.785 - - - - - 634.6571 55.7 4 634.7439_53.9 518759.3171 1530774.866 646356.7719 582684.8201 5502201.323 1369613.941 534697.6713 1446489.179 950920.2576 1502816.675 932907.3945 1094783.189 1225991.931 1157128.023 943705.5766 1226408.411 1594597.433 705133.2617 1832536.028 531158.3759 643382.0461 1149990.386 601877.343 950393.8944 1404048.579 1881141.425 955485.756 1289254.349 444325.8108 2215137.677 1108901.532 1816304.338 1141642.777 1238774.947 1513565.599 966723.7844 609655.3306 1858432.341 294431.9635 2057619.299 1683911.515 1465423.099 1456311.363 1896949.372 1070770.669 1452998.148 1042355.738 369020.3476 190024.8029 306646.2239 1264733.667 1357736.81 1268797.412 1117680.024 1300867.523 990335.8802 3168093.717 1488401.364 1597408.113 450885.7963 840514.2188 807675.8373 1942973.772 1079771.06 1173358.717 1359417.794 130050.7976 2263019.385 1088249.887 765690.0992 1741188.296 1651461.533 1186488.724 1185930.043 1191042.184 1145203.863 2493053.839 1176599.155 666958.4015 2046678.109 639110.1817 865997.8738 1386980.721 1164804.636 1968460.123 939003.3048 1570910.88 631699.7445 912186.6336 1399432.088 2815624.859 1254137.829 1378568.387 1448898.8 1294516.939 1180732.089 141376.4921 276654.9544 0 162463.1238 292557.2191 257841.5191 1526856.093 1645636.243 1030106.625 1781723.724 1591531.912 2563294.132 1728878.769 888589.2218 1589214.858 1025109.235 1370182.287 734182.8974 1634442.256 1612682.836 1635766.341 986380.0326 1238589.277 832399.4287 492784.6801 601613.5692 1104024.172 739558.3268 1408393.057 1277234.471 1170745.341 2054736.127 1109241.044 1228821.17 1864269.583 427602.5372 697054.0251 1227347.989 833887.7471 1608187.607 1361272.811 1743789.2 1117069.38 1302610.433 266294.6231 3334287.753 1504580.51 342999.2194 0 419010.3071 599824.0803 433213.7141 864158.8032 793977.6663 1800695.275 935086.1551 764792.457 1271136.912 596253.1158 1588297.801 1135607.495 840605.42 900148.5752 1041191.912 2088812.336 953767.1158 0 3138696.991 3435937.975 1043542.133 1307405.757 683724.6 563145.3321 1075338.172 1442898.51 3643378.355 664390.0088 943588.3635 1649961.43 2194195.881 936722.3416 1665567.584 1111479.218 1675230.396 805613.5028 1538114.645 1249508.811 1021796.653 662032.9296 669470.8123 772270.697 654818.9905 1191129.556 0 561704.0742 - - - - - 634.7439 53.9 4 634.7494_56.9 996036.3424 1726620.221 1053648.493 1779648.379 6279725.537 2370206.956 1521629.536 1746982.816 1592334.616 1670844.839 1608008.584 1561879.614 1505553.841 1817705.886 1913234.218 1808720.892 2211064.246 1993288.142 1791786.349 1640920.108 1699156.983 2238336.208 1815762.116 2052088.666 2146118.275 2503121.435 1625852.398 1536277.055 2032405.479 2085231.945 1895877.353 1893106.457 1834537.927 2048448.743 1951714.757 2873986.652 1446695.793 2050083.82 1815489.88 2115861.415 2132970.426 2385100.908 2019773.222 1998135.376 2290962.167 2134011.08 1143495.363 1785492.946 1212232.763 1421400.902 1617402.979 3888718.002 3020300.401 1939331.365 2121997.921 1787672.488 3593283.865 1922968.483 1989336.971 1372497.655 1902102.93 2157139.263 2607875.367 1559048.284 1767565.389 1781220.071 1462571.146 1920140.508 1502795.026 1745110.131 2277866.846 2111533.408 1650031.561 1702263.399 1742530.312 1709655.008 2159650.23 1505033.451 1684375.719 1717006.453 1609048.51 1998841.851 1692529.368 2008788.177 1993109.876 1654612.049 1896236.477 1995645.228 1926255.834 1971173.522 2013776.402 1855307.576 2061850.908 2150806.262 1523395.209 3145248.431 534642.7004 1125006.456 4098843.057 2138108.424 1552131.412 1434447.128 1228790.001 1890501.452 1989676.539 2307537.411 1563628.225 2423462.463 1776796.867 327675.5888 2932573.701 1227348.593 2170228.96 1432481.179 1517865.775 1911296.145 2028203.093 1870156.795 1734657.533 1847828.964 1479853.424 1460024.695 1489987.209 3749996.429 2967753.192 1840576.274 1889845.992 2102127.912 2247927.193 1673468.526 1971153.13 1903749.746 2090436.442 1772283.584 1585745.895 1618287.182 1436693.433 1928016.825 1836895.881 2515585.114 2114896.886 1913033.414 1819465.048 1814365.641 3301851.117 1000684.669 519152.2194 423520.6764 1514465.368 1479215.638 2189192.268 1594682.999 1550933.207 1407819.338 1821531.603 2341022.563 2297964.484 2471908.988 1767833.227 1706614.053 2350456.46 2233481.1 4219220.916 2403622.822 2018299.825 2195269.695 1843140.491 1490784.619 1489741.196 2427619.22 2415469.05 1931313.992 1531498.274 1704174.559 2307275.681 2289882.636 2574295.621 1980644.319 2812563.812 1939425.345 1889334.929 2350946.795 2314235.428 1784594.973 2037289.383 1790648.984 1817512.455 1251406.503 2369352.354 2160192.307 910451.0166 - - - - - 634.7494 56.9 4 634.8391_33.7 0 0 0 0 0 0 0 197496.2334 0 0 0 0 0 0 0 0 0 0 0 340359.3923 0 0 0 0 0 0 0 0 0 613461.9101 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 510121.1383 0 0 0 0 10473961.32 0 0 480620.8499 0 0 0 496931.4753 991562.8125 0 0 0 0 431690.4919 0 442086.1438 0 407286.6352 0 0 0 0 0 486178.4133 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1414344.223 0 0 0 141191.6955 0 0 0 0 482523.3216 0 1019746.494 0 0 0 0 0 0 0 0 655052.6676 576696.9087 0 0 0 0 1545358.753 0 0 0 0 553582.5112 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7087177.257 7021265.355 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 634.8391 33.7 4 634.8761_65.5 158479251.8 103080194.6 137338407.1 136346171.2 184029929.2 127160915 228168975 150065834.6 114508758.8 115135746.9 113889178.1 172146145.1 110083806.3 160673453.8 151396678.4 115077242.8 193528586.2 211767428.9 204202741.8 219021600.5 154860917.9 127161003.1 163303656.5 255841696.6 119745172.1 124237973.1 202807809.8 110825110.2 113450920.7 158345157.4 155090774 120967627.2 187758282.2 166331557.5 119477586.9 161156547.8 113971352.1 162569160.8 118362620.8 246295568 127971940.7 163244987.1 153571210.2 254053748.5 125885531 121296706.7 87801160.37 117232973 116548677.4 93552324.72 93484578.72 128490752.4 171454672.6 131694317.8 140485511.2 176149413.2 128046671 226567575.7 132489166.1 169639165 249311954.8 226423128.6 145371985.1 184688242.5 182992342.1 126023250.8 149126194.6 206722967.2 186780408.8 118076151.9 123522928.2 158532659.7 147414579.1 145891284.6 152352841.1 165783088.5 120445820.7 158684437.8 121065882.7 180910965.4 171767136.8 129605937.1 124629324.2 121100844.2 165801301.6 179591080.2 121361423.7 185585464 127343718.6 258905909.4 212267898.9 116181380.1 115124636.6 152993593.3 81202622.27 139440870.1 112908688.9 122524869.2 131351622 87403231.39 167033857.4 123967739.9 191143801.2 134851119.2 124783138.8 185303510.9 190153458.9 131813388.3 133106333.9 117516799 134424845.8 267068257.2 147890571.5 134872527.1 235691935.1 129058933.7 131866782.9 140813781.1 125863186.6 142504712.4 171141020.6 275101380.9 137636522.7 137062447.4 174424298.5 216842208.3 143953149 128105547.2 176419762 120088096.7 182035185.3 130867965 167709256.7 126924632.4 126272665.2 133638813.2 175412489.5 227822696.6 180784984.4 127328948.3 129865523.2 127301009.6 91116131.7 123939883.1 89444840.74 92151961.57 108078277.1 100645103 181976016 123825391.2 140257846.2 142526223.8 190383889.1 135476904.6 131939824.9 138555346.6 150662060.1 146880582.6 142553276 130166909.5 248589718 136234819.1 134097333.7 142531156.9 141934286.9 137986945.2 135447126.6 242054246.1 121567805.3 191265467.3 193465308.3 152705450.8 139129415.3 131740738.1 134244030.2 130290864.9 197846333.8 137288406.2 308971669.5 176790534.3 138795914.2 169136200.3 199097801.1 135110819.1 170503232.7 179381723.6 123669630.4 93029090.31 163581853.2 127304372.2 162206058.4 - - - - - 634.8761 65.5 4 635.0133_23.5 0 0 0 0 0 1622817.222 0 144390.7731 1209024.216 0 969340.1455 0 428804.2599 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155071.4988 0 0 0 0 0 0 0 0 0 0 0 0 0 2505873.425 0 0 0 0 250575.0898 0 0 422980.8569 0 0 0 194697.717 0 0 125156.6397 0 0 0 1414347.425 321807.3676 0 0 0 0 1295176.323 0 0 0 0 120272.1081 0 297291.8336 168010.9643 0 0 1725368.122 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311251.5767 2080838.555 0 0 172789.9458 0 0 0 220579.5326 0 0 0 0 0 0 274939.2575 0 242043.2165 0 0 402655.6908 0 0 0 287069.048 493492.5533 0 0 728080.209 204997.3596 282701.2843 218756.2555 0 0 0 0 0 330339.4084 0 0 0 0 0 0 0 0 0 0 426808.5103 497700.5661 0 189011.9069 256756.9612 0 0 0 0 0 0 0 0 76458.55298 0 238914.1111 737000.6211 0 0 0 0 607097.0769 0 0 90720.40563 305543.0104 0 0 0 0 0 0 0 133219.9778 0 0 0 0 0 0 0 C11018 Azinphos-methyl;Azinphos methyl 2M+H Unique NA 635.0133 23.5 4 635.0387_24.2 0 0 0 0 0 0 0 0 510219.8962 0 157304.4564 219177.4231 444115.6812 0 0 262744.9491 0 0 0 0 390724.1214 370606.6156 0 0 0 0 1630702.166 344508.9411 0 496485.0929 0 1239350.62 0 733300.3065 0 0 0 198445.8322 294477.3212 0 268921.9613 0 0 0 0 0 0 0 0 0 0 0 0 0 851351.8076 737626.2032 0 0 0 0 0 0 564511.9341 0 0 435657.9538 0 930027.9977 0 1480018.384 0 672634.1881 0 0 0 0 1593062.832 0 0 0 0 0 556432.5982 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120361.6943 0 174009.8137 0 0 1057222.745 594185.7998 0 216007.9515 0 0 0 0 983030.7926 0 0 0 441438.8017 0 0 496934.1382 256343.9056 0 0 0 326434.6176 0 246997.3789 0 1111784.898 647507.2717 801914.6721 437350.0302 0 453087.8926 0 119248.8217 995300.6695 0 0 0 0 0 0 0 0 0 0 1879952.722 146251.4988 0 168068.6341 94999.14046 0 737142.5975 942573.8608 0 420432.8592 0 0 0 0 0 285140.8584 0 0 0 0 0 187449.7263 646283.3683 281532.7228 193052.5744 0 0 1497234.269 0 0 241290.0277 282453.8725 0 0 0 0 0 0 0 0 0 - - - - - 635.0387 24.2 4 635.1042_24 0 0 0 0 0 0 0 155117.6787 179620.1244 381242.2187 474345.9992 1166040.441 0 224003.8722 357328.3278 206302.5053 591073.2985 224022.2501 225825.5897 857983.0241 280703.6252 0 0 350397.9905 0 0 130172.3235 370563.6917 0 1866408.831 449676.3138 230109.4976 0 72563.47294 1680248.287 1670074.082 107529.7296 0 169771.8228 225873.8319 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305215.7969 0 0 0 1210459.807 3046629.915 297685.0527 442140.7032 396345.2007 0 0 612055.9015 0 233621.6404 424693.6172 0 476858.497 446135.6186 0 0 395293.3968 399593.2922 0 136580.3294 235898.0345 0 432166.8857 456601.5712 540216.7552 369786.6112 433634.6696 428020.3784 0 333253.1265 0 458861.2614 373024.824 512883.8612 0 0 0 0 0 0 0 0 0 0 160569.7786 0 505917.1221 145719.8826 745437.9024 1010609.458 927486.1617 0 434315.0436 3070259.802 247121.2985 674360.4321 85875.70442 0 0 596828.8957 549136.599 376481.7233 0 0 0 1078061.504 0 243171.1968 190273.981 326512.4845 296294.1746 674426.7956 0 629793.9429 641821.7077 1924325.391 458198.994 831190.5394 271545.1878 459161.6856 633884.1222 239817.317 0 0 0 0 0 0 2637569.046 0 0 0 366255.0624 32732.24412 172567.9991 1164235.231 527688.153 253217.5664 562550.3017 2362171.006 169175.4092 353005.1013 214509.3386 365659.2539 0 0 662989.5922 461885.4922 357813.6735 0 0 797370.0661 250040.6903 292754.6198 244004.0202 269293.4361 482774.8367 201120.9515 354821.077 1126213.942 571394.8562 597322.3294 202111.5624 505911.5846 122670.6268 265945.4021 1350299.205 0 0 670491.8474 0 0 0 C13376 Cefpiramide sodium M+H Unique InChIKey=PWAUCHMQEXVFJR-PMAPCBKXSA-N 635.1042 24 3 635.1548_23.5 0 0 0 0 0 0 0 388550.065 0 0 183073.6133 0 493362.3076 0 0 0 0 182988.319 328690.1118 0 176526.6328 569022.3759 0 104222.2105 0 0 312839.0417 100058.2999 484324.0701 0 822694.5141 0 0 184197.8236 102027.0834 0 217928.6871 0 147274.7641 290415.8829 0 0 770580.4611 514537.4378 0 0 0 0 0 0 0 0 0 0 80145.00481 924110.9552 0 1089434.634 0 0 175698.861 1171594.008 326351.1617 0 0 477211.4584 0 242537.779 140816.2479 386051.7569 375891.938 775858.6525 0 0 0 408939.5515 284857.6853 140399.2983 0 0 126046.4258 1286720.938 151157.8239 224546.8919 163574.3802 128212.7634 475276.8659 0 659113.1457 152717.0278 174046.9592 63634.03023 0 0 0 0 0 0 0 0 0 0 176390.9191 740879.8774 104460.5415 163375.0027 497735.9204 179682.3409 418093.8455 111220.2852 169513.7375 0 97330.08778 126907.9153 253137.5538 0 0 634944.1498 0 0 0 0 0 73890.06599 221703.5748 141666.0759 234718.0047 330084.1302 684599.4084 0 0 99987.86486 196429.6998 843796.7805 187534.5178 333277.2535 1115540.597 3361144.075 206471.0169 1021716.03 0 0 0 0 0 0 0 0 0 0 903193.3159 1033041.727 740033.0937 702616.7046 0 156555.9526 0 0 159088.7681 0 0 0 0 180297.162 289345.4442 0 0 0 0 0 208347.6445 0 342955.9572 95186.34879 0 1989212.219 95953.20406 445251.5642 483987.2217 195727.6173 87099.784 105215.4512 295670.735 524818.563 0 0 0 0 0 0 0 - - - - - 635.1548 23.5 4 635.193_23.8 0 0 0 0 0 0 0 301793.6039 0 677450.5349 277628.1855 355574.1641 80318.1413 177435.0567 386759 489486.9097 149496.2767 0 683176.4506 2374173.358 34798.75392 506370.369 0 153183.4471 0 0 538645.848 606692.5464 390707.6009 3035772.265 0 150976.7639 0 59837.98844 86051.99363 2241474.59 465131.1723 0 48187.90148 835325.999 343876.299 63434.84068 0 229674.4942 0 0 0 0 0 0 0 0 0 0 154458.8946 0 0 0 2406614.649 0 1597720.758 0 0 0 0 1428125.105 751008.4016 0 268143.9741 0 263926.7513 663020.403 0 0 498647.1489 0 2243659.72 928735.0773 975211.6742 0 0 424965.1781 674720.5237 0 300782.0258 672153.7793 815195.7114 746349.8046 597367.1381 0 162939.2065 0 0 0 0 0 0 0 0 0 0 0 327686.334 370693.631 176814.035 374669.4987 783355.7035 443023.3419 714999.2658 349178.1774 252267.3084 451280.9733 1490338.886 444432.4347 633305.8725 0 196123.6136 635160.4472 215114.8426 1110488.75 0 0 0 461508.3769 387898.781 195644.4027 298056.4674 342007.527 0 457564.1624 1045823.689 216965.785 787577.0144 861812.153 167000.8492 352961.4008 191624.6873 278451.3711 657908.3056 0 0 0 0 0 0 0 0 0 0 0 129474.8331 178556.2925 77670.81566 31286.54458 61130.2502 764405.1569 2078011.099 2154939.177 860138.3125 616457.2022 198983.8187 181669.4754 0 373416.5916 59286.42434 506937.3171 754346.0451 0 0 163341.7317 352140.3947 501027.8995 121888.9258 144813.9838 0 194069.2087 553710.1278 0 306567.6085 128711.3074 425077.0788 215864.7908 732675.4004 266562.7907 185288.316 0 0 0 0 0 0 - - - - - 635.193 23.8 4 635.2723_23.6 0 0 0 0 0 0 0 253689.0294 0 316262.9788 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3097667.62 0 0 0 0 0 1265595.255 1506369.382 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1426011.096 0 3972761.588 0 0 0 0 0 0 0 0 210921.5224 0 0 0 0 0 0 0 0 0 0 634066.8189 228763.5539 0 0 360226.2062 1515332.295 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275766.0693 0 0 2683582.656 0 289109.0041 0 0 0 0 1617003.871 0 409689.5072 0 0 826813.7315 0 0 0 901292.2201 521149.1805 0 1637902.914 0 122544.8163 0 0 671834.5269 0 1130101.617 0 634802.3596 0 0 0 1530009.497 0 0 0 0 0 0 0 0 0 0 200287.9435 0 182072.4964 434234.6711 1117406.779 0 0 0 2000966.369 0 558702.0689 301474.9942 0 0 362632.4155 289724.9643 0 0 0 936637.927 450591.765 647858.3321 0 309567.0611 0 376263.8116 0 793014.0962 1063036.593 232842.7366 265213.1842 349498.0983 0 335785.7937 374434.7695 0 0 3342289.129 0 0 0 C12045;C18153 Ansamitocin P-3;Ansamitosin P-3;Antibiotic C15003P3;C15003P3;Maytansinol isobutyrate;2-De(acetylmethylamino)-2-methylmaytansine;3-Hydroxyethylbacteriochlorophyllide a;3-Deacetyl-3-(1-hydroxyethyl)bacteriochlorophyllide a M+H;M+H Multiple NA;NA 635.2723 23.6 3;3 635.2985_23.5 0 0 0 0 0 0 0 0 0 0 0 0 4287484.021 712281.9334 1008926.345 0 1207368.645 0 0 0 0 0 0 0 0 0 0 1411697.206 146239.3579 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4194327.97 0 0 0 0 0 0 0 898393.7477 0 0 278778.6633 123471.5166 0 483235.781 0 0 0 0 0 232792.476 0 0 0 0 0 0 655080.6381 1127579.78 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1947931.212 0 0 0 0 1480795.255 612350.0259 247252.034 0 0 0 0 3615736.325 0 229335.3572 0 151108.4446 502200.2348 0 0 0 0 70801.23907 0 0 0 0 0 0 635839.6287 0 0 2684916.704 859525.2603 0 0 0 0 0 5428856.206 0 0 0 0 0 0 0 0 182884.1803 0 293764.5228 452165.7031 311320.9158 392581.1586 0 0 334685.7842 0 297099.3315 187228.9564 0 0 280665.6413 318294.5093 564818.837 0 0 490011.1123 232245.8042 351397.5921 0 313198.4432 0 487952.6688 0 297393.448 0 461734.6284 305324.548 365729.8654 425750.7478 0 0 0 0 0 0 0 0 C06540 Rescinnamine M+H Unique InChIKey=SZLZWPPUNLXJEA-QEGASFHISA-N 635.2985 23.5 3 635.3769_65.4 24052780.68 10493833 10153460.94 14172595.79 19269960.94 17203809.04 22098957.14 14261895.36 15248640.8 16850116.74 15442390.67 17543116.7 16508867.74 16183868.73 13479812.44 15039849.84 15780279.72 19034676.99 19500846.37 15003681.06 15301182.45 18261310.61 19425912.23 19477915.22 17144378.64 16496908.41 18840791.03 15637549.24 17700840.49 30496837.23 15868518.18 16806039.86 18103358.79 15654442.44 19562599.95 22061264.3 15655986.63 13640132.51 19169697.36 19789046.6 19017018 17137029.04 11669725.8 15693853.41 16614533.56 17887152.74 13104974.11 12174982.88 13194533.24 13278209.91 12796995.36 9723279.675 17118133.6 18918883.72 20165952.86 17140295.85 18320775.42 16382460.21 19217478.54 18395118.19 22545314.24 20540066.44 21698513.83 18467320.81 24493983.8 22311594.74 16947760.02 17968282.45 17390967.42 15778876.25 24497045.13 15655693.25 16717893.8 16252783.73 16479420.91 17078865.89 20982074.82 18470866.47 14862717.1 16746160.17 18596782.66 19656064.59 14456604.96 15344229.17 15233738.17 14638314.47 17267032.65 17549745.48 19200616.94 18501485.09 16332143.97 14767019.48 14779868.24 15440258.85 10259915.03 12253091.14 10843181.92 10832055.87 11428119.65 10748679.96 20339376.26 19993125.72 19577746.08 19198690.2 17813584.15 17909876.16 19203091.1 21075489.09 15356308.14 14310489.84 8166578.533 21939210.94 16853752.21 19824263.82 15532855.69 19309388.63 21869416.29 22536283.39 16594786.47 21701139.14 18506139.76 18327678.36 13489447.1 17259675.24 21817866.12 15558795.37 20505679.06 16836585.67 14511424.26 12316479.94 16629334.9 19291202.67 14319204.87 15579608.5 18304355.5 17269374.66 16256879.18 17655252.42 17358126.7 12701337.48 19617864.1 17343953.93 12007151.83 11911640.81 13299893.88 13462617.64 15982613.04 12511015.12 18553634.5 18769066.14 16244082.38 21366193.01 16294843.35 20258854.08 14366708.56 16444381.34 17191381.83 21009132.99 19484535.21 20079497.93 17283500.37 17318861.52 13731420.38 22005974.65 18955747.4 17801899.94 18174176.02 17971290.15 18744011.5 14294572.5 15991265.62 21871644 22098110.19 18630762.23 17102057.61 12957032.65 20799835.48 18316680.93 14030268.2 16619172.26 14331515.83 17219120.02 15707742.13 17911248.54 13657571.49 17607606.09 16162658.64 14463455.79 12252777.33 11015704.93 16199861.23 C13299;C13949;C20202 Fungichromin;Pentamycin;9-Chloro-10-hydroxyhexadecanoic acid;9-Chloro-10-hydroxypalmitic acid;9-Chloro-10-hydroxypalmitate;BRACO-19;9-4-(NN-dimethylamino)phenylamino-36-bis (3-pyrrolodino-propionamido) acridine M+H-2H2O;2M+Na;M+ACN+H Multiple NA;NA;NA 635.3769 65.4 4;4;4 635.4066_44.7 3855981.922 10304894 10354746.36 883713.4333 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 987995.484 2086756.799 1002564.737 3579056.979 2692060.438 9660116.669 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2858818.298 0 10709623.12 918044.2262 5646747.284 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3210880.702 3007596.703 2737900.262 2966215.648 2722465.183 1840112.594 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3938488.509 2465974.999 4328493.988 9822994.123 C08964 Oleanoic acid 3-O-glucuronide;Silphioside F M_[+3] Unique InChIKey=IUCHKMAZAWJNBJ-UHFFFAOYNA-N 635.4066 44.7 2 635.4122_48.1 35376223.83 33028510.24 43856376.44 42414135.63 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 35853862.78 34419217.05 45023662.67 55486556.15 33198650 31723230.25 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33025199.69 35068632.28 40766508.6 43617363.2 34830281.53 37927097.48 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38492606.91 32722449.07 40802075.35 30522307.77 26847737.04 37739036.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6678942.119 0 0 0 0 0 7653240.666 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31716522.02 31414348.13 30346868.61 40748032.95 C19763 Soyasapogenol B 3-O-D-glucuronide;Soyasapogenol B 3-O-beta-D-glucuronide M+H Unique NA 635.4122 48.1 2 635.4357_28.2 0 0 0 0 0 0 1929597.445 2371561.957 2790907.76 2735850.091 3699985.434 3563192.362 4182453.649 2740232.173 5121788.493 3038626.875 2599719.067 2865310.629 4515175.997 4557666.21 8617300.581 3517960.257 0 4220199.432 0 0 7881961.131 4491402.186 4209780.975 0 4192477.241 13394920.2 0 3624126.848 3253576.556 35193464.26 3967834.076 2330618.323 3154485.668 3232496.275 3066064.756 3131750.908 2555454.478 2881405.86 0 0 0 0 0 0 0 0 0 0 4317434.698 19536613.53 0 4321481.378 2693225.943 1923211.159 2261782.438 7516448.269 4424519.382 3168418.053 2925886.974 7015117.171 5529033.585 3192189.67 4442185.521 17669942.82 5804448.892 3973549.035 0 0 2910342.324 4915129.731 4329709.887 3108681.591 12230669.71 24948077.33 2982402.021 3287531.528 4480644.663 2698671.62 3833545.179 2417216.609 2659758.993 3564025.95 3183294.679 2198714.337 2663029.225 4884049.68 0 0 0 0 0 0 0 0 0 0 1000391.993 2892017.304 6175213.31 6035700.67 6090089.025 11180399.78 16752091.16 9368740.115 12498305.56 0 0 4237850.943 7262129.549 1553023.356 4312250.096 6215135.038 3664340.638 9011368.869 0 0 3786122.19 4272326.694 3966646.758 5109031.508 2604801.02 0 12232336.46 519214.4585 0 1468457.003 8961587.92 8814395.342 1036176.653 0 0 2481755.751 0 3202254.989 0 0 0 0 0 0 0 0 0 0 2503747.511 3052645.616 751921.6675 1554565.825 4106692.13 1918326.194 40524414.29 0 8437548.328 2695034.043 4279564.385 3290152.9 5409348 5836978.951 7906888.152 5460844.243 5478704.438 0 0 3522700.653 4274070.908 6527627.59 3188916.825 4073897.549 4483989.977 6326964.646 4273344.286 9453790.926 4910869.269 4113044.49 4458008.493 6339373.274 4927117.561 4424248.076 1818590.715 0 0 0 0 0 0 C08067 Butenafine 2M+H Unique InChIKey=ABJKWBDEJIDSJZ-UHFFFAOYSA-N 635.4357 28.2 4 635.4617_28.4 0 13702868.65 11111317.65 1716773.175 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6422656.112 5170193.452 6406467.209 0 12037500.58 13683444.69 1023877.691 1132897.58 0 0 0 0 2383642.615 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5999259.027 9561980.987 4271608.363 5870187.937 9434314.648 8059224.173 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 718097.7865 0 0 0 0 0 11646113.97 0 10248023.94 9490513.955 9189936.36 10664365.16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11169528.45 8140877.166 4294565.868 0 - - - - - 635.4617 28.4 4 635.4945_25.3 0 0 0 0 66865.58254 368805.4749 18507106.44 0 0 458470.0395 194047.8189 0 0 626549.7294 758126.5605 337539.7067 104049.0941 508868.251 0 0 0 0 183446.2583 0 123176.4692 185555.2854 0 257095.6312 0 0 0 0 103664.4214 167567.2309 0 0 0 0 187932.9245 0 119332.1068 0 0 0 275201.7736 74716.48804 0 0 0 0 0 0 1481203.265 258285.9192 0 512012.3612 750601.0246 0 268126.4974 719038.8586 0 1101671.508 0 0 0 0 0 0 0 0 0 0 701413.4658 1697416.176 0 0 0 0 0 0 0 0 0 0 844693.4083 0 0 0 0 1071382.536 0 0 249970.8734 526759.1741 0 0 0 0 498991.4629 0 393184.5474 355532.9815 0 0 0 0 0 0 0 0 0 0 0 0 0 214763.9111 0 0 0 0 306842.9311 445420.3768 0 0 0 0 0 3644587.686 0 367486.6778 0 0 0 0 0 13506755.6 308125.0508 1797479.716 0 0 378270.7965 301299.8333 0 0 0 0 0 0 437375.6749 279290.779 0 0 484895.3592 0 0 864070.5091 0 0 0 0 0 264937.8828 0 0 0 0 0 209747.3014 427894.2329 0 0 0 0 0 0 0 0 344944.3967 0 933671.6845 296725.7646 0 0 0 1127638.091 451207.0991 355156.922 0 0 0 0 C08587;C08590;C08591;C08603;C08605;C08611;C15860;C15874;C15981;C17566;C20331 beta-Carotene 56-epoxide;56-Epoxy-betabeta-carotene;Zeinoxanthin;3-Hydroxy-alpha-carotene;(3R6R)-betaepsilon-Caroten-3-ol;beta-Cryptoxanthin;Lycoxanthin;Citroxanthin;Mutatochrome;Rubixanthin;1-Hydroxytorulene;Myxocoxanthin;34-Dehydrorhodopin;34-Didehydrorhodopin;1-Hydroxy-34-didehydro-12-dihydrolycopene;alpha-Cryptoxanthin;(3R6R)-betaepsilon-Caroten-3-ol;Coixenolide;beta-Carotene-1515-epoxide M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2Na-H;M+2ACN+H Multiple NA;NA;NA;NA;InChIKey=GFPJSSAOISEBQL-FZKBJVJCSA-N;InChIKey=ABTRFGSPYXCGMR-AXXBKCDFSA-N;NA;NA;InChIKey=ORAKUVXRZWMARG-ARUPUTRQNA-N;NA;NA 635.4945 25.3 4;4;4;4;4;4;4;4;4;4;4 635.5002_28.3 138405.6163 1397979.588 1249484.97 2693535.001 130606.6346 141779.1065 1226785.453 3214510.712 0 1807195.286 2160619.621 218680.5381 1471630.035 2217220.97 2355117.356 1604933.59 2672827.746 1787035.561 1737160.752 1857280.223 811740.2777 1435365.425 410784.5613 0 132692.3771 63545.36701 2051796.354 530065.2932 2116388.826 0 0 0 511062.6339 1013132.982 207114.5197 0 0 150110.221 1511260.778 0 750634.1279 0 931966.8569 1285766.751 61116.49768 496736.3384 1549190.058 1457741.983 281771.0459 263950.5041 1211885.623 1268032.98 302558.2049 233233.072 0 2023512.065 1665595.012 1692365.163 3252559.53 1478928.532 1079569.903 2143996.09 0 2646441.777 0 0 0 1282460.41 0 1233975.331 0 996383.0231 196299.384 805324.2109 561856.0716 0 0 2956213.589 626192.1544 401672.0205 0 2131945.775 0 581700.0331 2083552.438 1324555.117 0 1616170.839 0 975160.5775 2978541.047 3359237.634 386033.9771 151307.9479 2365034.293 802094.475 438395.0906 396254.7025 541457.7245 590843.6624 621014.2082 761017.6841 259970.5191 767988.626 745017.9689 2232125.962 1270583.283 0 1167377.202 0 0 2024592.768 0 0 5710215.311 3275247.655 2179907.101 0 2744311.169 0 819838.8516 710734.1135 883784.7624 581942.642 779045.646 0 2137253.745 637019.4706 0 580373.97 539022.6855 1914085.1 2237822.399 609008.2863 1048867.996 0 760336.0548 2626632.693 0 2082736.676 264807.6501 245144.4502 904544.4526 411762.905 358630.2749 0 0 469326.5431 1423432.059 421730.5395 3228410.427 2182312.173 2321266.84 2985471.878 2297182.821 1631054.175 0 0 0 0 0 1483943.056 0 0 0 0 3483522.193 165702.8246 381493.7237 909377.3028 1828389.112 0 1267478.779 1735403.358 0 0 393548.064 2621804.385 1164164.036 2243282.493 1881370.601 2193434.766 1556555.597 0 1970938.598 0 578732.9034 0 1423448.244 1865753.232 0 C17566 Coixenolide M+2Na-H Unique NA 635.5002 28.3 4 635.5442_25.8 6917664.252 5905490.282 3195544.445 3223117.159 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3721080.584 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2545325.824 2656119.992 4233576.448 2899827.808 5658169.299 4002206.26 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6371219.906 5973214.1 3884969.002 8059224.045 4463954.082 4339659.027 0 0 0 1901008.49 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4371341.54 7004656.632 4691294.346 5187728.319 3844681.885 4369537.444 0 0 500184.2264 0 1630148.355 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5014400.02 4281328.726 6497327.542 7635759.33 - - - - - 635.5442 25.8 4 635.5861_23.6 0 0 0 0 0 0 107750.1717 33771.34467 178335.238 87736.02606 61679.2795 84323.84312 357743.318 369200.6404 184827.4954 20069.71215 393734.082 542314.3761 323159.9169 95833.39021 26146.79155 305328.392 0 168330.0666 0 0 237920.0749 137582.7305 119473.4344 0 180567.7173 90677.1726 0 141758.0025 81079.99611 0 258916.9407 338502.9938 75739.55544 193325.4179 121873.5736 49438.24854 89539.21491 152816.7946 0 0 0 0 0 0 0 0 0 0 258808.2467 1576263.426 0 530040.1275 0 288018.532 303090.2178 741786.8117 247077.3628 0 298458.6341 1460829.222 0 987632.2906 857830.2532 0 1033588.124 358533.0672 0 0 0 118848.4177 615116.3433 925999.3808 0 0 1059722.226 0 863069.5351 0 36544.53659 548038.7649 1699566.939 0 590123.7914 0 359301.5362 0 0 0 0 0 0 0 0 0 0 0 0 515372.6031 0 0 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632590.6511 640073.8911 0 0 0 11264440.45 10250488.02 13385298.4 15954313.55 - - - - - 635.9434 36.7 4 636.0136_23.4 0 0 0 0 0 192389.9222 0 0 0 0 0 0 402931.6238 0 154884.4144 162827.4996 0 0 0 0 0 202698.1388 0 445415.6158 0 0 0 210035.7731 0 3563831.246 0 0 0 0 0 0 0 0 160071.6438 50168.02442 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263973.4504 182698.2903 837092.4677 329195.8179 474897.2507 0 0 0 343446.3689 0 219177.0376 338490.4621 0 220427.6609 530632.3404 169962.1129 652649.8489 905198.0507 0 0 309259.9501 0 366181.7613 209753.7649 0 302934.583 297940.7473 0 294579.9161 354949.0322 289542.9981 0 500685.4049 0 207062.7706 0 230172.9171 274243.6303 0 0 0 0 0 0 0 0 0 0 0 0 905021.5006 0 633744.7213 812223.9336 644742.1968 0 0 155471.5003 428766.7707 111402.0648 0 1176326.351 0 916446.2745 0 0 0 0 387584.9783 0 0 0 0 0 336240.5537 0 377286.1513 117806.8623 385240.5552 0 395995.2711 0 0 0 0 0 620272.346 0 0 0 0 0 0 0 0 0 0 0 0 0 529921.3197 0 0 0 994008.1504 694088.9844 0 0 0 533789.1293 767939.1399 0 319522.542 0 0 338999.9711 0 811282.1665 282081.8707 289656.9983 404266.3035 292338.0849 198730.6884 0 0 291424.312 370914.5466 1526485.372 114338.7885 0 0 0 0 0 0 0 0 - - - - - 636.0136 23.4 4 636.1142_24 0 0 0 0 0 0 135631.9599 339797.6625 423799.2961 368511.1942 630693.3401 549018.4963 645610.4828 385314.2141 565322.5977 491293.4628 383563.6837 433172.4021 560232.594 605743.9665 402142.784 429693.7841 0 660529.0067 0 0 474540.8527 534568.8522 287930.1729 1955209.178 938246.6779 426589.0959 0 429737.2884 457998.8587 1887098.7 208369.7765 341228.4707 235249.5672 508944.8166 233215.5683 175019.5835 667304.6295 285413.8287 0 0 0 0 0 0 0 0 0 0 571639.2548 71508.75796 0 302025.2913 642483.1831 302437.82 937716.7116 377186.4612 573295.1514 139555.1808 493471.5687 1294188.349 649858.3985 355214.6097 898460.283 47107.98831 1067088.837 591725.0955 0 0 167737.5118 305617.4999 676731.4495 799547.6353 342574.5219 307286.1164 646465.6606 412623.4579 956170.361 822882.2481 529778.7206 701991.9672 726908.47 0 363257.6186 312744.6778 460821.3812 536196.4763 0 0 0 0 0 0 0 0 0 0 253997.3809 565611.733 421161.6102 248911.4065 756896.3576 1311302.262 1135024.578 997888.7781 500608.2404 352267.4606 455085.7338 443056.1746 635003.9316 564366.8907 503685.7908 601223.3469 572411.2194 525861.5569 0 0 566681.4189 615245.941 780820.8908 247085.4138 445833.4966 499995.4724 428178.2235 406473.6452 341294.1567 394341.6783 539872.9589 1025488.52 446470.0478 390126.7298 219635.0863 594934.2207 481136.7678 530776.0122 0 0 0 0 0 0 0 0 0 0 346323.5396 361177.7464 317335.2163 490161.2478 415467.7834 298940.2045 2326890.267 2845582.746 512789.4924 419403.9321 501961.6257 417612.4946 0 459899.2951 687263.7502 345119.931 478499.7589 0 0 556147.9282 478810.098 768919.2416 485194.9577 446506.5924 365693.944 524860.7327 640210.6367 1156403.978 289154.8696 618039.9765 412003.0505 1017082.756 526673.2053 330751.8356 201139.0115 0 668832.7195 0 0 0 0 - - - - - 636.1142 24 4 636.1525_23.6 0 0 0 0 0 0 0 41793.91654 0 186587.2923 0 0 291829.169 288471.0216 0 0 0 0 120553.7336 0 72096.19448 1167879.141 0 179744.9661 0 0 326061.1657 15871.26161 0 0 181043.2347 0 0 261860.5502 293837.3393 0 106292.8813 167084.6989 0 217069.2938 206760.1133 0 415693.4032 188573.7741 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1051003.239 0 712593.031 0 0 146573.0323 0 0 0 0 200918.8726 141751.4126 1003200.767 0 0 0 0 530121.6076 0 0 62257.55899 0 0 0 117721.3618 0 236017.9805 718540.9239 217710.3511 518737.4686 0 0 0 0 0 0 0 0 0 0 0 0 0 95989.48132 494732.745 257583.1992 73569.43207 0 0 358358.9323 0 69164.24221 291091.3016 253828.6485 855759.6416 0 51150.38053 2117565.925 81511.79407 111691.8717 339225.8765 119400.7669 125224.7167 59097.85585 0 139474.1752 254678.333 146950.1024 186624.2484 134770.6666 926276.7265 1039208.449 950199.9679 158307.7898 84998.45656 191914.6666 196026.5264 0 420865.5607 1163681.44 0 0 0 0 0 0 0 0 0 0 0 43425.64645 146379.7139 0 0 373320.1891 0 0 0 0 0 605751.3546 0 0 0 114561.7438 710492.9575 0 0 0 0 0 0 0 0 644375.8956 0 0 368021.6247 560983.6205 0 321841.3429 0 0 0 0 0 0 0 0 0 0 C11278 Aflatoxin B1exo-89-epoxide-GSH;89-Dihydro-8-(S-glutathionyl)-9-hydroxyaflatoxin B1 M+H Unique InChIKey=LYDBAPNRLUDIAS-MIOZYRJXNA-N 636.1525 23.6 3 636.2471_25.4 0 0 0 0 0 0 0 0 411442.3923 0 0 0 0 0 0 1411578.64 0 0 0 0 0 0 0 259240.9692 0 0 2561656.311 0 0 0 206663.3088 0 0 0 0 0 266668.4933 0 0 0 0 0 0 0 0 0 0 0 0 3375888.048 0 0 0 0 50354.41164 0 0 72385.25537 0 118047.4766 239886.6487 168241.2983 443114.3811 0 0 65602.59719 795485.4903 116397.9866 0 989693.0439 1316360.482 862709.5772 0 0 0 0 0 460316.9202 0 0 0 0 84095.79957 0 0 0 209642.8471 0 608936.7995 0 0 0 0 0 0 0 0 0 0 0 0 0 931843.919 497668.5061 34415.18223 0 0 154500.7284 811214.0755 0 59932.14512 0 0 236232.3826 0 354725.8722 55204.33386 166273.5999 0 110721.5938 0 0 0 206509.3387 1105351.744 0 0 333527.2886 285119.2082 0 47078.02208 1953029.836 518247.2104 1111460.09 283083.8691 0 278066.4465 195530.4357 150351.2443 89333.33888 0 0 0 0 4960041.196 0 0 4569632.037 0 0 60078.52328 0 0 214734.8129 829962.9126 0 0 0 0 80486.81918 726241.5324 381154.2713 0 0 0 157849.7377 989199.3948 0 0 866916.0364 183384.9459 0 650980.4906 796047.6576 47484.23568 0 101560.231 687112.5688 0 244198.6209 81964.01131 125557.3931 0 772288.1157 0 0 0 0 0 0 409147.6486 C17565 Zizybeoside II M+ACN+H Unique InChIKey=BEDWWZCYHCGAKV-UHFFFAOYNA-N 636.2471 25.4 4 636.2583_46.5 1577735.617 2162365.628 2798419.217 4234313.364 0 0 0 0 0 338264.4797 0 0 831228.1315 0 0 594440.5887 0 0 1489217.126 0 454884.636 0 0 0 2472317.441 0 0 0 1161252.326 0 1284243.058 0 0 0 0 0 0 413421.8035 0 0 0 0 0 0 0 0 2347132.428 3167816.826 1600855.861 1612607.182 4933252.504 2140144.608 0 0 0 1666418.861 0 0 0 0 0 2407551.86 874129.7127 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 429726.7574 0 224932.5576 0 635429.2041 0 0 1179780.89 0 0 0 0 0 0 0 3806543.547 6983156.741 3504809.524 3647207.559 3453372.519 3202660.69 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1182345.213 0 0 0 0 0 0 0 0 0 0 2594522.819 0 0 5066791.482 5506132.178 0 3213334.725 5226814.063 6117146.018 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253664.4292 124961.5054 0 0 0 0 0 0 3005019.247 0 0 0 0 0 2977875.779 2596701.42 5172678.56 2491861.475 C07597 Ferroxamine;Ferrioxamine;Desferal-iron(III) M+Na Unique InChIKey=MZFKJKOHYACYNT-UHFFFAOYSA-N 636.2583 46.5 4 636.2755_23.7 0 0 0 0 0 0 0 1804343.594 105893.6343 129562.6141 100823.1383 32109.59229 241025.609 132975.4678 103807.446 53878.21358 383094.651 199485.2599 214693.9895 120772.0766 53523.79257 927421.8878 0 126173.2046 0 0 24668.81965 212683.6501 28602.2723 0 88576.30645 100189.4556 0 157224.3467 45415.89477 0 59494.4765 0 862136.3652 93360.99011 60538.43256 104642.1282 25260.44072 0 0 0 0 0 0 0 0 0 0 0 82634.49354 55782.32589 0 59832.19758 120198.8352 102474.8367 73593.70498 67034.89594 85316.95255 187574.0438 0 151580.8478 154924.2385 58952.81458 85963.6306 57696.64168 191241.3932 87673.74858 0 0 56823.76574 105016.3093 127087.9551 75856.6134 1117646.29 0 129844.7806 65731.93416 79983.02054 0 108122.3471 128911.7917 97148.96101 48298.27455 87762.36857 74148.35459 112681.6288 145595.1251 0 0 0 0 0 0 0 0 0 0 33406.08801 88736.68837 32648.63549 109687.3026 129128.2356 169178.4939 90928.59924 98048.30464 73868.33079 88936.23793 106729.9294 50496.3063 98346.06183 1421443.222 49690.79473 61815.95531 86519.0067 110924.9974 0 0 0 64079.60651 91763.0159 1096135.65 48746.67805 65934.40747 99279.03438 149267.4179 78562.44687 50097.90369 65432.92167 109971.1296 50879.38573 25414.70277 48054.69729 50843.86382 76469.7884 78275.8338 0 0 0 0 0 0 0 0 0 0 88353.07226 182130.3313 68615.40961 71648.81347 80308.75017 56884.07449 0 0 86919.03418 69625.08948 92143.28675 159449.6303 0 64186.47569 89730.37521 114094.3895 104054.5826 0 0 134077.9899 66041.79133 163095.0547 62738.31801 97666.61816 196831.4037 119511.4388 79379.16695 137404.3113 96917.50912 102387.4428 78146.39738 139022.4176 134689.2403 60544.64537 67845.24953 0 0 0 0 0 0 C17589 6-Deamino-6-oxoneomycin C;6-Oxoneomycin C;6-Deamino-6-dehydro-6-oxoneomycin C M+Na Unique NA 636.2755 23.7 4 636.4141_47.5 18090243.61 49859131.18 33911484.75 36816898.22 1257728.775 1063535.303 476897.7211 1661940.912 896379.0331 1885423.57 2123017.615 1935530.524 1778352.902 1569508.975 1555895.368 2595923.261 1460313.889 492406.1001 1104747.228 1232079.517 1852037.2 1669564.858 555046.2285 1746814.151 1251920.843 2198597.195 3367931.926 1358101.218 1336677.348 0 1888975.057 1267442.475 749301.6358 1148173.034 1871378.198 0 0 2264759.754 1156417.102 1544119.949 1165871.08 1285236.101 1070390.534 1798194.227 731964.3712 788604.5161 34233708.62 31707302.54 51067921.98 42791614.38 31556384.1 40554083.02 1087950.886 1097182.443 946740.9105 2537579.876 2442137.188 2101333.594 2326658.44 1995488.759 2374207.471 954169.2956 1227222.037 0 2060015.792 1110016.622 1190762.632 3702374.236 3086669.747 1948509.971 1621158.791 1260819.603 546251.5018 795823.881 2926219.039 1619501.545 1650103.035 2094044.405 2244209.139 3085620.643 1681527.657 2894539.756 612969.0107 1830504.799 2818331.602 3550052.143 760107.3855 3120548.893 793874.0761 1013174.892 3410116.004 746864.6502 1062513.989 1275162.446 55030221.38 33812447.28 29250086.42 41936072.6 35542942.65 26979618.13 0 188126.5714 1069079.671 0 2000269.937 0 547031.4377 0 0 0 367404.9432 1066730.882 2148207.783 1315796.08 2832981.45 2768568.567 0 1017660.366 6202611.06 734818.7067 0 0 0 1377876.356 3504758.073 1772883.357 2316965.958 0 0 1120574.333 2018916.697 2125248.785 3936939.777 0 1492251.56 0 983731.1098 5479982.162 3010890.216 0 380035.1424 2128115.135 37551347.51 33876764.66 39361036.22 31527245.76 30762495.38 25380370.63 0 0 1430619.641 0 634772.7154 0 0 0 1859549.112 0 1209194.74 1091436.337 1030809.324 4098555.245 0 0 0 1081826.52 2317055.703 0 0 3175649.169 0 1568826.209 405537.8057 3387447.792 1961133.65 0 2274437.801 0 1987685.745 0 242357.2168 0 1328364.871 1610173.169 2082800.737 260730.0073 0 34279930.33 37413697.26 36483726.35 10791638.38 - - - - - 636.4141 47.5 4 636.4304_30.4 0 0 0 0 0 0 0 293127.9307 3182558.411 651334.9224 270149.6629 700167.4032 3744773.238 838125.6832 1205557.274 0 584785.5899 400921.0489 1149976.318 619173.0272 0 1070007.623 0 577732.2996 0 0 503379.5164 1563218.569 0 0 1562096.297 285947.7663 0 772318.7919 585775.8414 4802418.417 834683.258 483053.5312 0 441791.9316 758062.3772 1927141.823 231671.1786 483072.5326 0 0 0 0 0 0 0 0 0 0 1256163.204 969658.1887 0 2967121.606 702207.3923 932601.2799 0 570619.766 831000.7376 0 1071737.62 1712821.89 538267.1208 1665148.335 622225.2805 146065.9195 3590530.047 2829486.292 0 0 3392877.49 1314272.491 0 0 1022234.151 0 1073922.268 0 1969083.907 373182.5827 1297067.95 787710.6667 0 654804.4479 0 1046724.904 1152618.726 0 0 0 0 0 0 0 0 0 0 0 779852.6681 0 0 2850316.888 1832079.965 2235947.95 1912443.729 4983327.095 1234248.762 0 1248571.61 1463643.303 625103.1362 0 185074.242 839175.6887 435229.9999 1568836.361 0 0 0 400455.029 848299.2922 789949.6256 0 945485.4736 1306008.091 1615121.389 0 860094.0321 2105481.383 1697083.915 159018.1985 0 564982.1098 572772.7237 949816.5722 941373.0443 0 0 0 0 0 0 0 0 0 0 636099.569 520610.0254 416489.2404 400844.673 686641.1479 0 2607260.568 6151833.215 877795.425 961539.3057 476846.8991 544370.1656 4752751.549 3014294.88 4003372.916 708908.7068 889851.5362 0 0 732019.7558 597423.6639 1517214.834 545674.8216 573087.6702 584079.1288 939362.0862 610807.6198 1225721.564 690832.801 493741.629 564256.8216 1066506.479 486496.8896 578204.4569 439504.9257 0 0 0 0 0 0 C11610 Pepsinostreptin;N-Isobutyrylpepstatin;Isobutyryl-Val-Val-Sta-Ala-Sta M+H-2H2O Unique NA 636.4304 30.4 4 636.4424_26.4 0 0 0 0 0 0 2152982.92 2832656.361 3155664.153 2914632.235 3317397.899 3456203.584 5021902.681 3346765.521 3297110.813 2991783.015 2497876.574 2374102.062 3832011.673 3597086.392 2391888.482 2894154.355 0 4655708.621 0 0 3249426.121 4741137.195 2762962.326 13268814.45 3817705.81 2858785.953 3173347.899 2724582.959 4937045.805 9951125.66 3122375.944 2877388.418 3586937.846 3080620.627 2975835.966 3032249.056 2898065.278 3090607.147 0 0 0 0 0 0 0 0 0 0 2977583.764 3256565.278 0 2393229.978 3082621.137 2162162.583 3833079.674 3220229.8 3988004.071 3371565.229 2526557.219 4774286.242 3737910.53 1866844.88 3669558.737 2059081.604 7948027.604 6923958.369 0 0 2680181.622 3752732.755 6852278.078 5455487.236 4538291.135 541738.3722 3058182.729 4717414.024 6394671.366 4767347.549 5683407.418 3662429.324 3614707.609 2330016.834 3136817.888 3062013.298 2656834.293 2826592.371 0 0 0 0 0 0 0 0 0 0 3152874.998 4263247.695 1839248.728 1304749.154 3960282.408 8130573.163 8699719.772 5058778.838 3154399.056 2969548.994 5569222.147 4888436.267 5456817.319 3716264.629 2538724.673 4713514.934 4155590.55 3781767.14 0 0 2513265.512 3869873.143 3149147.901 1102456.176 3329186.287 4445471.239 4080438.807 1830075.206 1778803.042 2526706.775 6182217.312 6128675.765 3310692.435 1416634.043 1272840.154 3620942.993 5303050.705 5324473.629 0 0 0 0 0 0 0 0 0 0 3743782.252 2579894.774 2500004.248 2414378.725 3261314.586 2587882.121 8287373.918 11916645.9 4790228.26 2266836.899 3509521.939 2483745.317 0 1953271.737 4863948.459 4108819.519 4069220.875 0 0 3416508.06 2397283.839 6626745.459 3275565.61 3490940.945 2933246.027 3747696.041 3240334.934 6977178.35 3082105.065 4357908.006 4333670.404 5133102.254 3750219.463 2132712.836 1429305.978 0 0 0 0 0 0 - - - - - 636.4424 26.4 4 636.504_13 0 0 0 0 30325.77384 26209.97133 0 23399.05986 0 0 11427.19497 0 1290312.813 28390.31184 0 0 0 22740.02281 0 27044.58827 11622.84113 0 26636.84628 0 25683.815 38498.81333 11080.70178 0 0 0 0 0 0 118665.439 25850.06173 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20147.27988 0 0 0 0 336682.9465 0 0 0 0 0 0 0 0 0 1049490.713 0 0 0 0 26159.14451 28382.19637 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34766.52586 0 0 0 0 0 0 0 0 24071.87088 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 949396.0523 11318.91544 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36251.61911 0 0 0 0 0 0 0 0 0 0 0 243819.4089 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36610.10696 0 0 0 0 0 772986.9978 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 636.504 13 4 636.5198_56.6 0 2677932.301 1963108.291 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2381375.81 0 0 0 0 0 0 91719.58458 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205782.9977 1917695.235 2028388.469 3749456.211 3225448.92 1977679.521 2078939.304 400356.0862 378075.0582 0 0 0 465081.8485 0 0 0 0 0 0 0 458113.4101 0 0 0 373950.5715 0 0 452056.3408 408056.7715 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1988255.052 1898909.378 4836604.567 2268994.885 2524814.821 0 258105.8526 178607.5675 0 0 0 2554122.6 0 0 0 0 354307.3308 0 3073365.189 0 0 0 0 370790.1553 0 0 831869.128 358036.1668 0 0 0 0 0 0 858553.0268 0 0 0 0 0 0 0 0 0 0 0 0 0 2384162.38 2535308.682 4031552.571 2906096.245 1822100.581 2107940.548 278857.7768 216372.8915 0 0 0 0 0 564765.3925 0 0 0 401668.6588 0 0 0 0 0 0 0 1401788.271 152636.1713 0 0 0 0 0 0 190213.2815 0 0 591847.4159 0 0 0 89742.12345 0 0 0 0 2081098.565 2386956.453 2689170.769 0 - - - - - 636.5198 56.6 4 636.5571_26.4 29199275.14 31172554.12 26644669.39 26579177.7 0 0 0 0 0 0 0 0 0 0 1644759.057 0 0 0 1944071.379 0 2175864.982 0 0 2640522.353 0 0 2097471.293 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19661484.52 21012518.89 21129872.25 21931252.32 27064635.78 26632321.67 0 0 0 0 0 0 0 0 0 0 1676544.457 0 0 0 0 0 0 1673763.119 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28177966.12 27230919.76 26492320.92 23560407.13 27174467.16 24573799.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 947360.0212 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26809851.06 29424395.35 21736018.97 27289400.71 27120260.18 28125871.7 0 0 0 0 3256334.428 0 0 0 0 3017920.821 1729642.403 0 0 0 0 0 0 0 0 0 0 0 0 0 1034728.824 0 1259563.761 0 0 0 0 0 0 0 0 0 0 0 0 23965569.25 22860290.08 27135288.71 23213725.82 C13861 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol M+ACN+H Unique InChIKey=YEJYLHKQOBOSCP-OZKTZCCCSA-N 636.5571 26.4 4 636.5655_56 0 1892733.696 1447321.163 1510233.006 0 0 727413.0485 0 0 0 0 0 0 0 0 0 380260.1693 1191520.257 2502674.892 0 0 0 0 0 0 175274.0603 0 0 0 0 0 0 2967936.518 0 480462.137 0 0 2443278.873 0 0 0 0 1389705.307 0 0 653054.3774 2120965.729 2047580.232 2746610.416 2665799.422 1562912.187 1747860.961 0 0 1748577.129 1364502.659 0 5437319.21 0 0 0 2200207.941 0 605450.2602 0 3030573.255 0 0 0 3233742.997 0 0 0 2385982.615 2291116.788 2672363.897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1953704.197 2003993.258 3174806.955 2695896.653 1933842.704 2220482.623 0 1093957.091 0 0 0 2001168.919 1748420.258 0 830269.4744 0 2446233.381 0 0 0 4918031.099 0 5628724.178 0 0 0 101523.1928 0 0 0 1185883.905 0 0 1101150.211 0 0 1702629.629 0 0 1187911.85 0 0 0 0 0 0 0 0 2059280.928 2374811.336 2600102.362 2238900.965 1662367.501 1822548.932 462740.346 813607.6173 0 0 0 1117333.886 0 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3835479.806 3711239.061 2236134.554 6121209.707 3996748.378 4428110.611 2607979.021 2601271.453 4049064.775 6813117.852 5206354.465 5358183.761 4373504.203 5146609.24 4837813.756 4340026.601 7610924.324 3445443.9 3929175.089 4855582.691 5462252.635 4795374.146 3961922.785 4434723.977 4604797.704 5303151.2 4138739.325 4901205.944 3816751.073 4440014.67 4680682.232 4598248.421 4988390.869 4276217.232 5323842.961 7508670.921 6529553.768 3912036.731 4286279.546 4305291.691 5180218.853 4119190.164 4167411.343 4437856.354 3705621.533 4526875.335 4552155.439 4578808.842 4181521.779 3899100.295 3385260.348 1616550.882 3664150.859 4684256.327 3478374.435 3424042.81 3737518.342 4759504.348 4444561.448 4208008.73 4070317.534 4146022.291 5235121.974 4394780.941 5695143.622 13872802.77 5553010.72 3934833.943 4159708.127 5372096.866 4884964.253 4457063.988 4249755.473 5147881.146 5321884.127 3881689.033 3896331.649 5301356.94 5349735.613 4744389.895 4326010.991 4347141.365 4103372.334 4220661.995 4399128.337 4355052.897 3303053.673 4235095.761 4549959.451 3936832.697 4628554.494 4313858.34 3848411.706 4150573.694 4126344.183 3361703.348 3379360.478 3577620.608 3873037.264 C17106;C17109 Mertensene;Plocamene C 2M+H;2M+H Multiple NA;NA 636.8793 65.6 4;4 636.9223_65.4 0 0 0 0 2932039.458 1245053.174 623743.6059 0 295313.7425 652663.6735 270490.0993 0 902518.4295 731025.5601 781139.7784 0 0 732886.1093 0 356190.6593 399351.7247 1343238.424 718535.5575 883665.8312 1607210.696 1377463.742 413703.4251 329070.6924 1646438.591 0 1030708.517 563018.4564 0 588861.3956 270274.4376 0 0 933013.6032 1234336.997 0 427480.0754 1023463.173 1380373.596 337925.6028 0 2555646.825 0 700420.4017 0 779500.7021 3437398.733 1690468.743 3986900.048 1753389.815 0 0 0 527886.9204 469784.7081 1252776.642 0 839479.196 716924.1647 644850.7922 0 955387.5034 839785.0463 611746.4511 402780.2659 504452.1181 790685.392 778163.371 2149268.514 1298437.819 737451.2046 951724.0373 0 833202.3377 602720.059 558297.8814 0 495538.283 630523.1184 657659.1969 742054.8081 0 457683.5902 776746.5513 596055.2412 956366.9483 0 866698.5067 1827850.841 1381498.47 964419.386 1618084.03 414494.2978 0 0 0 944799.1473 1462931.895 423351.6403 1000119.688 833482.2179 446436.425 0 587564.2448 0 0 0 0 0 717672.2103 0 0 0 0 1474324.189 0 956940.3314 1060969.286 939306.21 1207259.076 338564.8221 324133.621 708923.9117 1318217.747 610578.3945 178053.5958 1005969.546 594775.4307 0 962603.7022 0 0 0 1289556.547 0 731191.5785 0 0 1252759.218 0 0 0 0 0 0 0 222916.2542 730526.6759 462263.7843 0 325719.105 502754.7276 0 0 0 539529.5759 0 495948.69 0 0 576228.7765 0 685869.4968 0 0 1599804.561 2261475.079 1090954.567 571048.7879 660847.3657 525969.5551 0 1911293.319 1015905.4 3625375.591 2042522.069 676517.2806 0 0 1467278.942 661632.6777 1021094.377 1354726.163 0 0 0 0 - - - - - 636.9223 65.4 4 636.9417_48.1 10286525.51 10616648.98 9060078.972 10578218.23 14726911.49 13924740.22 14601593.21 13658838.94 18942124.54 17832878.99 16768827.77 17526818.81 20951954.36 15224232.6 18941185.38 14777876.96 16017947.86 16115133.72 21102099.24 19143277.83 13703209.18 18540042.8 12787569.97 20863646.44 13926889.4 13687321.29 14697795.35 17340178.15 10463887.54 24010087.38 21348174.52 15602552.89 13509986.7 14931419.56 18318832.48 31608695.58 12663484.14 16806845.15 13323480.29 17576301.19 16008576.59 12201976.63 16281774.3 15685784.67 13781238.23 10269028.39 9975216.584 9167916.946 8257300.478 6520301.964 12248760.79 11784303.64 12880442.74 12516071.21 21889307.35 16930691 17817463.94 16524386.85 16453949.36 13686842.63 20558296.4 13869497.84 20791432.42 11876924.06 18092962.71 20151441.59 15352228.5 16971691.29 17955081.66 13086336.78 25809271.21 19211151.98 8375667.628 11896829.22 12227862.16 20233125.57 20874540.44 19277197.26 11839244.79 12383916.9 22540980.92 15511303.82 19358923.6 16438326.81 17230680.17 16619823.92 17568081.35 13519406.47 16789941.78 14891230.37 11609031.1 17985262.11 12987022.36 11839094.13 9554210.368 10518173.76 4791500.554 5308322.595 9928258.659 8511611.269 9466920.298 7007772.113 17750308.44 17181852.25 13657893.94 13625782.19 15548656.36 24009982.14 20506496.39 19067855.54 12171708.77 11104158.73 18726847.39 16761269.58 13197258.16 16398689.27 17448861.67 21235853.57 20151230.22 19075184.09 8111314.184 9445292.546 16791706.82 15424326.44 18337568.04 17198401.71 16117502.97 19560024.45 19668751.71 20470611.85 17131816.76 18435367.77 11152004.92 24104028.43 15842429.89 21162976.66 13870659.77 17487734.87 21563466.89 18574166.16 12027695.36 11300603.26 8871574.795 8836372.66 6712191.878 9215282.392 9121168.341 9979844.659 11356318.32 10530744.46 16475944.67 14073451.28 14242163.86 12949940.11 16161261.75 13700549.17 28708497.56 32838104.2 17843618.75 13182954 16593026.03 16862612.46 8356140.199 17988480.92 17585477.43 15419938.21 16895485.77 10962514.71 10907747.99 18990525.03 15929491.82 21086538.03 13353961.26 16847709.88 16482133.57 17272423.84 15025126.15 24069938.97 20858423.15 17457388.11 20441165.49 19088188.29 15134273.14 15527587.3 12758270.12 11579665.92 12739124.8 11204123.57 9865349.732 7611219.208 11053798.83 - - - - - 636.9417 48.1 4 637.0184_64 0 0 0 0 1196383.486 2357234.703 334634.979 491677.6114 638717.5124 441425.5231 459838.9096 0 350354.2079 0 463458.3597 554890.4152 0 0 468848.9538 957774.3525 551954.6788 778763.348 342219.5343 612981.2267 1230738.037 1880809.11 528206.5891 1450673.539 463828.5418 0 633218.935 735334.2882 695828.8769 537047.9839 570026.8596 0 538949.142 642962.5062 542164.984 603810.4555 700866.5445 1640098.262 750313.2615 744018.5374 1315516.147 2741702.758 490422.3998 0 0 0 0 0 3062392.566 315816.5303 0 456675.1771 0 1032348.903 1679661.206 0 568648.5729 630930.8612 707863.4837 1274529.481 666023.5181 571718.7603 1100884.039 0 1738625.206 640800.2411 1514647.772 647994.3063 2062207.885 314775.7239 533460.68 0 716476.1656 673835.1377 853704.5256 477817.0582 575955.9811 575665.0498 778469.786 672144.5672 750559.5293 593416.0399 936096.0716 672351.4052 580247.3489 606202.3939 934111.2618 973731.2002 619769.2656 1472754.878 0 347021.7455 0 0 0 0 193827.3954 3828559.814 0 453273.0328 457475.771 1050776.075 600609.8511 917712.4116 955517.589 0 1076030.095 790355.7727 918959.6065 622065.9003 585696.7647 668231.8036 599261.0726 547145.1499 740092.966 805108.205 162789.3805 176954.6869 1093479.636 721213.6475 453985.9074 1016008.11 656871.9027 932126.978 789290.0409 401491.6196 974811.2966 819688.3481 951714.2485 811979.1886 944947.5335 0 0 779451.8789 917114.9931 1591972.315 767221.5818 987824.279 0 0 0 0 0 0 0 0 409911.9574 552164.1268 888061.2768 770436.2989 0 1187970.558 1861022.496 2336844.01 512648.0113 787417.8955 1124448.126 1058398.981 0 1278340.589 0 1156510.883 0 0 0 1885525.766 1693837.463 1199239.724 737174.3703 835825.8043 1030361.426 1588165.122 1013493.264 768913.6619 1298137.094 0 1269552.38 1413055.514 1096749.606 1573127.811 839557.4088 1244062.827 1298404.953 0 0 0 0 - - - - - 637.0184 64 4 637.0476_23.8 0 0 0 0 0 0 0 233332.0144 2024812.453 0 255425.2428 557600.9289 344062.2923 0 326208.6952 0 0 0 294347.6693 311308.2709 0 0 0 316252.0986 0 0 262445.4449 349203.1421 0 0 0 269401.1912 0 0 300992.0176 0 365981.5896 236381.788 239508.8088 335010.1537 0 0 243728.5053 259303.3068 0 0 0 0 0 0 0 0 0 0 0 0 0 108297.9934 328392.7736 1215518.651 264667.2008 569692.6431 522145.6026 0 967079.6743 759897.5606 653423.9129 1030982.573 451949.7338 0 349662.0911 250705.4733 0 0 0 0 627174.1151 43884.06151 443275.665 0 0 422096.174 1186029.517 305252.4599 960892.8204 949285.6625 687168.8656 0 0 0 767093.9147 544559.858 0 0 0 0 0 0 0 0 0 0 0 295220.0373 0 112026.1622 526228.2204 493822.7334 580518.0398 0 27530.30566 100765.3925 200908.7639 347306.2691 518279.6852 362142.2763 801990.3598 350515.8367 773843.6078 228229.009 0 0 384126.9481 274255.3102 232805.3129 114091.6538 384349.8671 209290.9825 295937.6709 357384.4304 0 743064.2397 1183013.697 562093.6062 1449391.517 0 0 253259.5504 529213.0588 265739.9092 0 0 0 0 0 0 0 0 0 0 375755.9429 0 0 368432.0276 208283.0862 1098795.897 0 0 477555.6476 497247.5801 324311.7805 0 0 570035.8374 0 647266.4945 0 0 0 183550.1045 1118179.499 1128286.63 0 149707.3335 0 1566470.516 0 662219.9078 522506.2498 476707.2811 300914.6936 507736.6136 348381.0887 620638.6546 0 0 0 0 0 0 0 - - - - - 637.0476 23.8 4 637.1101_24.9 0 0 0 0 0 0 0 301749.4374 949286.7327 0 803122.7013 514389.6126 1284249.865 408592.7453 975149.604 708122.3903 534458.2588 352119.2181 951991.3693 1091315.374 927304.577 570041.7128 0 979176.5784 0 0 189772.7537 695207.2553 458542.2877 3666159.803 654748.296 514872.4967 0 510728.6688 466057.3547 3765941.778 322998.1259 387864.4005 772911.7001 507068.8755 910386.8867 526251.0197 364473.7371 427763.6388 0 0 0 0 0 0 0 0 0 0 1200204.452 1780580.535 0 1202080.639 508646.8988 449810.4231 129978.4685 700858.665 1329627.534 0 633857.4866 1055427.331 856824.6263 242699.7267 1650244.417 0 2222145.711 1020294.71 0 0 558718.8557 981068.3044 1371884.968 1301629.435 601070.5689 836947.0661 1582089.65 470493.898 1363326.861 997167.4931 1628314.014 436831.844 992190.116 0 1342294.772 0 554450.2951 522244.4003 0 0 0 0 0 0 0 0 0 0 400761.9267 970019.2589 163924.6525 0 934161.676 557071.3142 1825999.148 2095907.166 250196.2977 324681.6441 1016748.524 882115.5985 2174124.599 400023.5701 981525.5842 697897.7835 2592362.487 1992180.159 0 0 845886.4191 2083439.473 1364329.611 750038.9769 483460.5495 927164.4847 712189.3359 0 754111.223 914472.9735 1591212.506 936802.886 924443.7428 569236.4641 786168.4728 536871.5658 819104.872 1375504.375 0 0 0 0 0 0 0 0 0 0 561262.5035 567074.0697 728790.3974 425469.5532 873245.6786 553477.8884 3318873.859 3964260.795 1171916.115 555295.2156 947193.136 478890.3507 0 301287.2087 897763.3845 891598.7426 912575.6202 117744.6564 93933.22491 1078955.127 499627.9964 1004443.24 682347.7286 815378.5823 893176.101 528465.6308 458874.6988 1649848.598 492416.7764 833166.4794 379772.4576 1240011.725 326143.499 343099.2425 151059.6603 0 0 0 0 0 0 C13505 Cefsulodin sodium M+2ACN+H Unique NA 637.1101 24.9 4 637.1555_23.8 0 136797.4289 3792020.694 0 0 0 0 602973.5155 0 0 0 0 340154.9683 326849.5207 726600.5806 227290.387 249175.258 0 313157.2016 0 0 129501.4731 0 0 0 0 0 153049.3587 0 0 287050.7042 192650.5222 0 0 225594.7448 0 0 302781.2564 257139.0832 187545.8391 92877.86567 0 62974.23508 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 437386.3581 211349.7714 259438.3155 0 0 129888.8495 0 155836.0104 0 143559.2049 1309424.198 649679.9692 0 0 0 745773.2648 0 1896605.874 0 750604.9028 0 0 2313503.734 287107.6129 147600.9984 0 162508.89 0 71462.29986 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317548.2363 1426699.93 0 411307.1243 0 0 0 0 0 0 156301.0641 2741077.636 0 0 0 76859.10291 1044616.739 1134141.093 0 0 0 0 342752.7048 0 0 0 458427.1297 1007338.061 668049.8152 99661.74096 0 0 0 0 0 0 0 0 0 0 0 0 0 0 746600.1345 2356316.484 0 315162.7029 108505.6066 0 0 0 636807.8694 0 0 0 357692.9322 0 0 0 0 0 242771.7482 0 408710.1866 215372.6447 573940.8852 2149558.432 156959.6557 69277.25726 0 0 0 98663.29948 610845.1474 291027.8559 0 0 0 0 0 0 0 0 C02868;C04275;C05921;C06857;C12629;C14863;C15504 Lecanoric acid;Orsellinate depside;12-Bis-O-sinapoyl-beta-D-glucoside;Biotinyl-5-AMP;Brompheniramine;Isoswertisin 2-rhamnoside;7-O-Methylvitexin 2-O-beta-L-rhamnoside;2-O-Rhamnosylisoswertisin;2-(S-Glutathionyl)acetyl glutathione;Demethylsulochrin 2M+H;M+2Na-H;M+ACN+Na;2M+H;M+2Na-H;M+H-H2O;2M+H Multiple NA;NA;InChIKey=UTQCSTJVMLODHM-CFYKWCKVSA-N;InChIKey=ZDIGNSYAACHWNL-UHFFFAOYSA-N;InChIKey=HFUYHHROXLKXRR-UHFFFAOYNA-N;InChIKey=QEJUVDVAWJBQIG-RNWZLCBHNA-N;NA 637.1555 23.8 4;4;4;4;4;4;4 637.2496_25 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 429439.5228 0 0 0 0 294112.2192 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 659861.8444 0 0 0 227846.2594 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 778854.005 0 0 0 0 0 206446.1332 0 0 0 0 334151.6671 0 0 0 0 0 0 0 1049641.097 655678.916 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1116149.432 308522.8592 0 0 0 497957.4751 0 0 0 0 0 0 0 839189.3126 239175.7576 0 0 625711.4479 0 259739.6325 0 0 0 0 0 0 0 C09134 Mezerein M+H-H2O Unique NA 637.2496 25 4 637.272_38.8 0 0 0 0 0 0 0 0 0 0 304186.723 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 434324.8993 3637048.096 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2137544.028 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1062637.433 880637.2576 0 0 1427935.675 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268692.4647 0 0 0 0 0 0 0 176230.1219 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1291404.697 0 0 0 0 1694619.123 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1090195.129 703571.2866 2633321.655 0 C05769;C05770;C10855;C16877;C17686 Coproporphyrin I;Coproporphyrin III;Convoline;Cryptophycin 1;Cryptophycin;Lappaol C M+H-H2O;M+H-H2O;2M+Na;M+H-H2O;M+2ACN+H Multiple InChIKey=VORBHEGMEBOMMB-JRHDEHKPSA-N;InChIKey=JWFCYWSMNRLXLX-UJJXFSCMSA-N;NA;NA;NA 637.272 38.8 4;4;4;4;4 637.3071_25.1 9785656.15 8172151.943 1546879.473 1458224.358 4471412.645 4230220.655 15572573.75 23268341.96 19868665.95 21315548.01 24423580.03 21590379.68 23833814.45 21268837.81 18503869.42 22628096.56 22108509.6 21164631.44 21460696.31 21881654.08 28292294.13 14850984.43 22799114.2 17007952.6 4007665.795 3972274.418 20379874.16 20454923.86 18335881.62 12171379.57 20955846.48 22550248.32 21059105.11 26895581 20724350.77 15756242.57 17592035.61 31345399.87 24832538.07 23472704.22 11331538.42 12187108.51 5824555.481 7396968.082 3956730.479 4231605.809 1192994.539 1488356.172 7800117.252 16770361.25 0 0 3960214.602 5460620.009 19893647.3 24053755.29 17451215.64 10107272.03 10076887.21 16866269.25 17632966.84 12540680 11097082.64 16582962.7 11005514.94 22438519.54 14362457.29 25483635.87 21043871.16 17564655.86 15265414.33 17463220.8 4393241.164 4012860.889 13620663.32 23387760.75 12752666.61 34196201.67 24445189.15 18467989.97 20333234.49 29151974.84 14015986.52 18796332.98 11919329.22 24953588.45 14467090.13 23653949.91 17255368.43 21859681.72 16965736.45 17519811.44 5070095.094 4347777.472 0 0 17893675.32 14122568.5 0 557041.6459 2387230.337 2349949.303 16003196.18 13382737.05 28727160.37 28151659.19 13493743.04 19053499.75 12361180.87 18548062.1 19244527.44 14662026.43 19960923.75 14572062.68 22697326.37 23916101.67 18948890.29 14060251.68 19149756.21 15172063.41 6241957.659 2286192.601 26417773.83 14043433.81 17634062.65 15639036.68 26798595.97 12683499.81 20245058.01 13439633.05 18508242.51 30226522.91 13930059.61 11931170.62 16985280.02 22943604.57 21223771.22 13468752.1 24119743.01 13209978.19 2715812.764 2235507.67 1039174.933 652298.7132 19117534.65 16639440.04 3822784.518 3464936.469 7922240.6 7895580.879 19299230.69 15056894.85 17272026.26 17447629.03 12098874.52 19244960.59 11543194.51 9536145.636 21104684.47 20068738.29 21672956.76 17362718.67 16215086.36 20370659.15 10920541.64 22224894.4 12875155.36 7198229.208 6983403.826 11407674.82 17841724.05 14108117.63 13567440.02 9370202.573 17119312.98 25760100.79 11882160.47 11365470.47 17178034.39 18496884.55 15550020.87 13416328.07 19122308.34 24803239.35 34463796.3 5172608.884 5430941.465 2088879.069 1735275.576 15369246.19 45136919.41 C01737;C08785;C12661;C15652 Neomycin B;Fradiomycin B;Framycetin;Toonacilin;Pantethine;Neomycin C M+Na;M+2ACN+H;M+2ACN+H;M+Na Multiple InChIKey=PGBHMTALBVVCIT-VCIWKGPPSA-N;NA;InChIKey=DJWYOLJPSHDSAL-ROUUACIJSA-N;NA 637.3071 25.1 4;4;4;4 637.4223_39.7 5990706.366 2510511.381 5862912.218 3076876.632 276569.95 1452758.348 0 0 0 0 0 0 0 0 0 0 0 0 1611447.309 0 0 0 1013306.283 0 1079598.373 1428972.985 0 0 0 0 0 1567397 0 0 0 0 0 0 0 0 0 2509158.571 0 0 353310.4463 299316.4154 2946272.963 2895102.911 1959919.885 5081470.24 3478577.831 5007570.16 0 510039.5138 0 1397736.311 0 0 0 0 0 1725077.125 0 420731.4482 0 0 0 0 0 2464722.773 0 800230.0482 1207808.009 95792.04102 0 0 0 0 0 0 0 0 1198021.632 0 1680013.786 0 0 0 2389073.491 0 0 0 887721.613 0 6643699.805 4070434.904 3132800.979 1116750.794 4208607.19 4763892.435 0 253482.4626 0 0 2902273.82 0 0 2233003.965 0 0 0 0 0 0 0 0 0 3970395.951 0 0 0 1970644.388 0 3713318.841 0 4681442.067 0 0 2604210.133 0 0 0 0 0 0 0 0 0 0 0 0 0 4197882.288 2792344.175 3939574.393 2108816.879 2971797.012 2899660.834 0 582257.6373 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1591305.18 0 0 310921.077 260318.9527 0 0 0 0 0 0 0 0 0 0 0 2817950.43 0 1739267.552 0 517862.0528 271010.1414 449505.7429 3271379.789 3155629.8 2305059.742 3319327.252 - - - - - 637.4223 39.7 4 637.4372_28.6 29365298.44 58210357.28 48680922.46 51125690.03 465732.4034 0 961356.1184 1812744.585 1860379.576 914753.5217 1567993.957 1726032.4 3177390.131 1992435.487 2010044.709 1898891.236 1231268.27 1273781.573 1313202.811 1581374.404 2079841.271 1767174.907 1641410.721 3029259.943 0 0 2391117.55 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580189.1847 193261.5819 0 486083.8503 0 0 241495.0539 0 0 1948947.536 2500461.108 3480038.859 6062276.022 2388280.015 2663665.56 0 0 986428.3561 2340252.406 0 645210.2325 0 0 0 0 0 0 306569.4753 2516992.277 0 928310.7604 1439961.591 712085.504 0 473611.5024 0 0 190722.5669 266243.2577 889797.9281 198614.7443 0 782105.9676 0 205004.6326 0 75367.64014 386353.5594 130236.3448 1339045.62 576724.7784 0 434068.0592 0 0 0 0 2433292.643 1502739.253 4928550.997 5348992.188 2956101.822 3581493.071 0 0 0 262274.4927 0 1018810.665 345732.959 0 503312.3727 0 246646.091 0 407129.0433 0 408574.8208 0 817569.6157 0 346512.8283 0 0 0 0 0 1347991.162 0 0 1906157.867 0 1415280.088 0 0 51056.09775 0 0 0 0 149172.2999 0 699627.2519 0 0 1954256.698 2513265.775 4868645.345 3395539.748 2292910.882 2858950.07 0 0 0 0 253871.5911 0 0 0 0 0 289875.2292 0 0 0 0 0 0 0 0 0 0 0 0 1127193.212 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2564719.311 4290481.824 4239438.756 0 - - - - - 637.8459 64.7 4 637.8702_23.3 0 0 0 0 0 0 278630.3075 273580.849 0 87390.98395 208351.3304 459211.7617 737909.2746 0 483714.7176 0 229378.1489 0 604479.1859 198764.4947 0 0 0 186040.111 0 0 306462.1424 932781.438 0 0 0 374583.6617 0 441685.2156 133179.5973 0 450306.6519 95265.28508 0 0 0 0 124042.5818 155704.5338 0 0 0 0 0 0 0 0 0 0 212753.3497 0 0 0 0 0 205250.4988 196945.4331 0 0 1008452.37 347036.7451 128134.598 538323.9263 557673.8352 0 732302.3031 0 0 0 0 460771.1962 221663.4445 0 217880.1754 0 0 0 710298.3494 136188.9971 529477.5188 744316.7443 304618.5702 0 911645.2624 211964.6073 400173.9784 196395.1097 0 0 0 0 0 0 0 0 0 0 143923.3004 178362.5135 202076.8115 56027.51697 220954.3932 315657.4387 355074.1702 385753.6408 135425.0439 194484.4449 118908.7638 0 193612.2586 323316.8703 57776.33781 353531.6767 331471.7611 228190.734 0 0 145379.9098 0 459481.6145 197365.3287 254226.9843 360114.3054 322540.8331 0 236780.5204 212057.1688 373893.2412 233316.069 235478.4 236359.1405 309350.7685 159176.8094 322946.8155 256100.0122 0 0 0 0 0 0 0 0 0 0 174581.9415 264461.7086 158734.3976 149424.6975 216234.0802 160408.6457 0 0 278972.5231 0 152528.5948 258987.711 0 187095.928 286913.6242 269510.6459 200117.3379 0 0 0 168915.1329 318983.1795 288223.4637 221177.549 337176.6229 0 178619.4181 348596.3875 151713.6301 293474.4739 242038.7745 227336.8421 224173.9861 256571.5989 136068.7567 0 0 0 0 0 0 - - - - - 637.8702 23.3 4 637.8839_65.3 2444868.989 0 0 0 1610383.559 2613649.806 674370.4308 1667201.474 957734.4567 1805838.392 2115623.033 0 0 1749899.086 0 0 2353307.422 2647873.544 0 0 2191684.585 648955.3929 0 2534903.728 0 0 737765.5376 0 0 0 0 581034.7878 0 1810001.583 402903.4149 0 0 675982.8863 776099.8864 3369919.374 0 1365749.37 1422315.489 2422032.783 0 1311989.661 0 0 0 0 0 0 1550311.84 2114038.967 260808.3526 992825.3174 0 1316266.625 1789889.34 0 1222334.698 0 0 0 1282742.49 1217027.561 1037609.618 847079.8217 924002.8307 2006176.499 0 2526828.344 0 1653273.324 3040213.767 3649649.982 2091694.654 4112955.234 1922376.967 1138632.133 1296004.237 167817.2822 2360460.852 2011538.861 2183260.403 1277428.704 363740.1 894183.2009 1206981.052 963087.6938 2050611.718 829576.2808 1504494.149 1691831.98 0 0 0 0 0 0 1218432.743 0 1487060.345 0 1384522.682 1549166.248 2713539.429 1243810.696 0 2292651.602 804609.8122 4184289.618 1518483.807 2487181.536 2920477.775 2672232.505 1369993.301 1055935.991 151061.4101 95505.79873 979190.8602 2663973.498 1269151.947 2005390.446 1080429.993 1816245.9 1051551.124 1198242.968 0 0 2052644.662 1957890.171 1568313.373 0 0 2625738.177 0 3231254.124 2559510.525 0 2445900.199 0 0 0 0 0 0 0 900519.8557 1152369.823 1122383.466 1594874.947 2137025.956 763257.189 1574471.325 0 0 2168738.75 623911.5597 1249619.125 1714879.058 2014758.267 966356.4207 510782.4712 612831.0292 0 0 1241832.858 0 0 0 0 0 0 728756.2701 0 6828310.123 676388.93 0 0 0 0 0 0 3861112.49 1001080.86 1813374.538 0 0 0 1268170.64 - - - - - 637.8839 65.3 4 637.9426_26.5 0 0 0 0 0 0 1680476.901 2652848.843 3473241.595 2445857.635 2921285.214 4116516.831 5539610.68 3325593.125 3501903.922 3556471.697 3361855.216 3622618.748 4739083.611 4287736.546 2645239.099 3494674.681 0 4239609.642 0 0 2270880.209 7238100.697 1424247.217 0 6776185.17 2443979.906 0 3114942.711 2852004.645 3068620.783 3213364.294 1637728.548 1827964.414 3725894.162 3517857.053 2327355.973 3066939.422 2268177.734 0 0 0 0 0 0 0 0 0 0 6311096.179 2280662.205 0 2507563.377 3928959.198 3553845.824 3161946.467 2819934.344 3971141.042 1819250.059 2476457.053 4327561.462 3363663.441 2159327.902 3771139.858 1374167.238 7619375.574 3361880.578 0 0 2233908.535 4176969.968 3307050.405 2757624.099 3338059.533 1367786.041 5159347.674 2621043.684 4968712.245 2546654.229 3862466.312 2717319.904 3198770.885 2513663.83 3559645.05 2748508.965 2751953.397 3243752.536 0 0 0 0 0 0 0 0 0 0 2845107.674 3737051.469 1424541.037 563734.2387 4083164.217 5736189.252 8827154.025 3872150.99 2194523.498 2241123.283 2885136.655 3901260.332 4146875.392 3291499.163 2771582.2 3561320.863 3047909.705 3036835.435 0 0 3615083.293 3825132.469 3359804.461 2826747.259 1829960.705 2640233.515 3668899.775 3817884.64 3061048.576 2572066.084 5293235.231 4620243.885 2598994.51 1788194.516 3016587.629 3013618.845 3916183.279 3404618.46 0 0 0 0 0 0 0 0 0 0 3728712.067 2222225.126 1632202.592 1763309.513 4297819.896 1657615.191 3781289.7 2264687.616 4621035.514 2409942.932 2252375.008 2617368.698 0 2011764.326 4844226.552 4019284.998 4777322.281 0 0 4996682.249 3085739.551 4811784.892 3279100.275 2994488.388 3073058.343 5416977.401 2935353.549 6894126.937 3530730.87 3642195.014 3649616.612 4906152.134 2854447.688 2132912.139 1495700.504 0 0 0 0 0 0 - - - - - 637.9426 26.5 4 637.9695_25.1 0 0 0 0 0 0 1253545.483 32196.76979 374471.5397 850927.1318 0 0 196719.8028 0 721152.4049 0 0 0 0 0 0 0 0 0 0 0 0 1085863.572 0 0 0 0 0 0 0 0 0 0 706057.8276 0 103456.3602 0 0 310586.8243 0 0 0 0 0 0 0 0 0 0 0 263466.2505 0 0 405507.8198 0 751394.6151 379051.2112 0 0 315311.0535 1434639.041 0 0 0 0 0 324269.2963 0 0 426346.0075 291729.9175 398979.877 642094.8069 0 227380.2158 0 0 0 252229.4088 674646.5135 0 348549.0108 0 0 0 0 679386.5746 0 0 0 0 0 0 0 0 0 0 254338.7565 378548.7759 0 0 646058.1847 2081385.929 0 340529.5303 281687.2359 0 287910.0492 0 924885.62 0 254715.467 501618.8745 290443.3941 431799.3147 0 0 0 0 531636.2269 0 1047690.401 620628.0262 221497.0873 0 0 0 543033.2411 381111.8256 0 1429134.17 0 0 0 388211.7736 0 0 0 0 0 0 0 0 0 0 0 160605.9155 464840.2247 449169.6302 0 0 0 0 1342778.016 0 294227.5004 0 0 890036.2517 270879.2487 0 1414623.767 0 0 0 848912.6169 458352.8023 0 550298.3323 0 0 423875.439 552595.0699 0 445894.4061 0 1158526.485 0 0 0 0 0 0 0 0 0 - - - - - 637.9695 25.1 4 638.0134_23.8 0 0 0 0 0 0 0 0 0 0 0 0 0 533950.6203 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80656.41315 0 329693.9154 0 0 647558.2563 540492.2945 151494.237 0 272025.2218 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396507.8312 0 166669.082 289111.953 466585.2265 309111.1165 406570.0323 0 0 273401.0645 609055.7839 399393.0731 608193.2112 300239.9936 0 0 1409447.543 0 0 770325.2468 339871.6206 0 288342.4896 646850.1408 224534.4014 0 164402.4926 274873.7656 344805.1038 721486.2871 308088.553 367417.3938 110778.4017 359189.0205 619619.5951 0 214248.7708 0 0 0 0 0 0 0 0 0 0 0 304143.6369 277238.275 369954.6796 512664.2885 1414389.724 1210593.742 514731.4002 409534.664 0 333200.6567 363228.7178 0 0 700771.3168 669119.1162 444086.2187 530364.862 0 0 698634.5302 262939.9261 302886.7361 186886.8213 170264.4176 402201.4571 151121.3273 286155.1384 0 200876.4529 2781615.031 316034.211 175392.8155 0 0 405751.1556 0 540960.2553 0 0 0 0 0 0 0 0 0 0 0 0 290257.2214 396388.9761 0 0 0 0 0 135800.277 0 0 0 0 0 0 0 0 0 0 619920.4457 0 0 0 713712.7461 628190.611 907977.0369 0 0 0 565739.1275 545844.8533 0 0 0 0 0 0 0 0 0 - - - - - 638.0134 23.8 4 638.1109_24.8 0 0 0 0 0 0 496587.0931 844517.1889 412593.3499 141327.0789 372405.7542 699933.3508 303540.4197 348773.5442 565443.1598 380451.0692 310143.7657 743045.227 508641.0276 629569.6224 470750.2242 190997.3247 0 647969.8562 0 0 388950.5091 1191076.46 315649.1436 0 778804.6966 276286.3869 0 606690.5618 662921.9032 4736530.951 220873.6151 276491.0974 297493.9627 362124.7057 201895.2307 193433.4074 376060.2871 237272.8102 0 0 0 1443636.113 2106046.166 0 0 0 0 0 188530.5602 965409.8134 0 737918.4407 359576.7732 0 1139737.465 533976.0672 1095424.836 0 0 335411.2151 252287.2243 0 822021.5443 0 1382730.37 141055.5346 0 0 1575407.882 943799.1389 1030664.455 0 405816.1485 1362040.192 1002797.735 367035.1805 1978848.63 1273198.559 1240217.73 751989.2961 1265686.239 0 873838.5331 0 1086774.922 330151.6504 0 0 0 0 0 0 0 0 0 0 517204.2682 461491.8836 0 164619.1451 822442.0215 2472072.116 1742730.096 1310495.21 437591.0948 456933.3 1129782.446 409356.7629 1616166.538 450059.9352 0 435731.6218 598934.9684 441070.6944 0 0 165673.094 0 1646087.023 643782.1327 315429.5818 196870.6428 1892338.024 319939.7459 127322.3929 314703.2896 1483238.019 1224845.283 717083.9925 429371.0634 0 0 741905.8518 486457.6258 0 0 0 0 0 0 0 0 0 0 293538.8549 571403.8912 259693.8924 281635.3292 568358.8464 351999.611 1338283.044 1876283.865 543289.8093 335271.1119 351600.3996 239966.8439 0 0 1636996.353 798353.5332 474930.3965 0 0 374866.2024 833466.7426 959608.2637 495171.3296 877335.9342 293671.964 0 369849.7978 1312832.072 338387.5811 469776.0129 605820.7127 603372.5717 702822.0058 494928.533 190078.0595 0 0 3970024.894 0 0 0 C16290 Delphinidin 3-O-36-O-dimalonylglucoside M+H Unique NA 638.1109 24.8 3 638.1558_23.5 0 0 0 0 0 0 0 0 0 863482.2093 1120463.512 0 669615.2863 0 251586.83 0 360318.8957 0 400181.1916 136789.2053 0 664608.3296 0 0 0 0 0 0 241549.687 0 1552077.476 1623594.526 0 266442.4389 156002.008 0 0 0 0 366976.4757 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 563952.4813 0 742099.1334 0 865225.8364 0 125327.3861 502657.9091 0 0 829663.4229 0 420246.865 43547.8567 0 745949.9023 604684.6363 0 0 0 64084.45392 271595.9979 0 137553.1649 235178.6549 620503.701 0 459052.2011 0 1085449.078 0 0 0 1406655.487 274670.3732 195937.6059 168474.7887 0 0 0 0 0 0 0 0 0 0 435070.7816 283473.6819 51038.36569 117595.3039 224008.3589 0 241676.9993 353506.4215 138914.8594 104730.6229 112217.1754 3011495.136 726498.0452 0 170247.0759 100225.5138 465740.5858 386528.201 0 0 400267.6662 404610.9961 0 0 134227.381 395760.2039 430822.166 107599.8994 194398.6496 41244.35172 171043.6178 0 0 0 115854.3638 41043.15724 640923.3261 575140.3787 0 0 0 0 0 0 0 0 0 0 146993.2548 177668.184 134127.6546 237800.3157 195081.2865 319386.365 0 0 195077.7067 297714.6967 327243.2896 155735.3989 0 0 0 260732.3608 293832.3109 0 0 237563.2344 0 505821.6862 151666.7641 0 165959.6594 685450.6865 179080.6487 302326.4299 242035.4598 312113.3479 241996.1849 406140.9511 488610.379 480733.4079 176993.3511 0 0 0 0 0 0 C11600 IACI;N-(Hydrocinchonidin-8-yl)-4-azido-2-hydroxybenzamide M+ACN+H Unique NA 638.1558 23.5 4 638.2821_24.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210353.5668 0 556805.3507 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 509725.0419 0 157558.9102 0 0 0 0 0 0 0 0 0 0 0 477260.7447 0 0 0 413013.4779 309827.0724 507913.205 184430.1109 0 0 0 649510.981 0 336406.0995 0 0 614940.5305 445802.412 0 0 461568.3767 392640.2329 776754.8058 208485.7934 252700.4439 0 0 326307.9449 641278.3603 375751.4309 588364.5428 601187.2929 297955.217 0 548133.0122 141577.324 448578.8943 514080.5605 0 0 0 0 0 0 0 0 0 0 0 587316.3527 0 251323.1049 554942.9279 621846.5816 701874.66 0 477088.0106 0 244397.1969 0 706625.9047 270488.9843 174670.1027 0 0 594895.7113 0 0 0 0 0 0 0 0 0 399445.4023 244938.3174 0 688817.6668 597430.7321 430685.5119 0 0 222683.9454 525664.672 0 0 0 0 0 0 0 0 0 0 0 268984.881 237966.4501 308073.9106 327403.7599 393773.4923 0 0 0 824558.2449 272801.0676 337244.3864 294867.8021 0 0 0 0 0 0 0 387593.1976 396732.7428 0 484217.8845 653673.376 538101.7064 0 296899.358 941967.2493 0 308161.1309 280425.6082 514257.5098 313311.2437 0 0 0 0 0 0 0 0 C00832;C17588;C17712;C18071;C20138 Paromomycin;Paromomycin I;Aminosidin;Catenulin;Hydroxymycin;Monomycin A;Zygomycin A1;Neomycin E;6-Deamino-6-hydroxyneomycin C;6-Hydroxyneomycin C;Neomycin Y2;Paromomycin II;Neomycin F;N1N5N10-Triferuloyl spermidine;N-Demethylansamitocin P-3;N-Demethyl-AP-3;PND-3 M+Na;M+Na;M+Na;M+H-2H2O;M+NH4 Multiple InChIKey=UOZODPSAJZTQNH-LSWIJEOBSA-N;NA;NA;NA;NA 638.2821 24.5 4;4;4;4;4 638.3088_25.3 6357771.86 4493204.829 0 0 2443665.865 1918845.197 10027427.53 15075631 12803460.28 14739427.82 16187138.72 14087801.08 15757544.72 13257667.8 11809632.7 15134404.8 14254650.81 13401682.82 14066884.77 14151182.23 17845273.87 10088814.57 17687819.29 14658906.58 3006677.963 2459808.692 12953763.76 12950541.95 12266890.08 10164283.97 15057205.76 14545342.41 14396644.34 18423919.38 13678023.26 10972759.83 11751680.48 22142894.79 16920859.74 14651169.73 7745258.289 9176343.707 3071123.784 4960916.42 2123934.889 2706727.903 0 0 4310915.832 10339344.23 0 0 2046840.115 4144600.148 11364773.15 14999016.58 12425237.05 6450894.838 6739954.967 9866765.993 13136868.77 7437624.841 6192028.317 13389727.55 6424875.618 14000459.61 8657551.618 16579380.92 16029983.61 12894533.32 7956520.407 15009356.91 2070128.042 2609449.603 7734684.269 15145342.24 9430925.997 22807684.35 16770564.83 10269645.81 11801465.34 20102433.42 7288638.442 12659381.92 6658167.753 14320863.74 8287817.74 15167663.33 12121577.87 18929524.58 10666290.78 9818637.353 2782688.012 2049702.599 0 0 10886734.54 8528495.875 0 0 1416619.315 1717209.926 9875238.414 8771358.704 20806900.93 17678388.59 9661879.033 15085301.17 9450453.544 12983352.81 11152118.31 9196247.381 12182334.48 8021027.787 12035469.52 15174764.74 11237659.7 9081968.121 12868329.44 11479229.94 2599513.587 1859088.188 18314029.51 9623906.888 12895452.83 11181893.26 16128987.2 8272789.012 11299430.44 9076762.834 11926360.61 21523187.37 9335341.338 8025627.205 12927205.08 18563193.58 13711254.58 9839713.203 14635966.11 9903470.235 2529245.205 2465558.042 2726816.546 0 13155745.64 10694353.01 1261546.276 2226818.416 5654083.762 5958136.229 11145970.82 9316111.593 12574693.18 10393586.84 8497022.466 11938244.28 5204491.631 5868928.278 14266067.62 14091671.51 15022493.81 9744869.005 0 0 0 13695924.4 7955256.618 5799200.17 4790145.056 7937032.816 10666087.75 9426424.919 8657732.083 6009343.799 11768480.64 16740758.51 7373704.706 7522269.85 12995429.78 13211683.85 12080630.8 9334625.497 11704092.2 18360047.19 20087641.82 3781677.468 4109647.789 1091520.452 3988715.085 10361008.94 30033477.38 C11225 Herbimycin;Herbimycin A M+ACN+Na Unique NA 638.3088 25.3 4 638.3363_25.1 18247041.54 2370336.075 533680.4247 0 5276302.36 4568370.325 10731100.5 10381361.93 10321574.54 13551752.08 16819163.03 11553406.8 17848806.62 12671003.05 10488085.73 15776807.8 12692841.65 13967380.06 16427587.2 13182974.41 18564136.39 6567617.129 19336993.74 10552786.67 4820859.448 6358204.022 16257061.03 11514913.52 11895474.58 4083574.87 14168724.97 12602396.78 17644204.37 15717347.21 11979217.84 0 11348806.15 0 7827655.573 9344806.259 1532605.291 3680311.536 6227310.668 11167616.35 3291078.957 6441249.548 5805819.081 4275729.704 2802298.344 7459367.492 2375138.6 1412200.025 8743534.735 8461712.766 16219190.67 17818258.72 16200003.25 10273262.22 11056885.54 9042115.376 17667548.41 9199290.631 11764633.43 10671247.67 9798458.749 7089103.258 8585855.401 28894621.13 5650513.248 11061946.09 12857359.86 3217139.159 6153585.664 5836551.207 16230434.49 8395347.29 9330942.313 6797683.629 9216774.212 21294246.18 10277585.21 2815857.043 7607083.354 5990336.961 8221392.032 2964341.27 7580628.657 14092444.52 18234026.41 7880138.447 7831290.923 6810943.371 7856490.162 7350042.269 1978610.871 2224454.555 10840230.47 11988035.1 12523164.77 3827868.069 6771382.884 4806973.699 11832964.44 9196079.868 13485660.92 4828589.719 12778779.21 387042.1869 0 12154508.27 0 14531415.34 929958.8242 8223013.5 12585842.55 18266172.75 5092604.903 4956598.785 12911087.06 6019850.802 8436123.747 6560642.149 17186458.27 11516332.76 10399004.54 15776167.78 12691776.07 13894120.72 13174083.58 9397021.211 9312275.518 19150518.8 15156806.98 6595559.007 10703963.39 0 11761798.35 7901129.449 16502394.81 7040164.004 9532063.698 7881542.717 3809729.796 3329701.021 7786834.55 5811582.981 4564865.718 3898732.292 8330616.385 6163087.705 10795880.77 10074696.28 9528069.403 14844217.73 10149251.16 10527222.63 4397695.348 0 14388974.33 13594594.81 12040474.92 6026330.551 0 31166930.95 0 18900677.75 6790523.061 8969725.721 9803932.369 3541075.298 6789579.676 12978450.65 9182752.578 4540257.622 13236550.13 8708775.822 5907228.359 8834846.837 6321667.911 13810549.56 11855372.39 6606001.729 6664650.137 11408342.26 10871992.26 7096977.066 7398459.505 4061504.121 5068811.128 5748400.049 25949344.45 C06544;C08664;C08780;C08793;C17585;C17586;C17997 Veratridine;Bikhaconitine;Salannin;Cucurbitacin A;Butirosin A;Butirosin B;Oxyapramycin M+H-2H2O;M+H-2H2O;M+ACN+H;M+ACN+Na;M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple NA;NA;NA;NA;NA;NA;NA 638.3363 25.1 4;4;4;4;4;4;4 638.4117_51.2 2265483.482 14848933.55 9573418.747 8422017.433 315523.1775 597567.2338 0 1423578.728 0 0 1560201.774 0 0 0 719861.978 0 0 753289.9629 996207.51 668187.7491 0 0 551177.3694 624749.1566 678604.6108 1357199.909 1193135.071 0 986874.6303 0 1205848.684 0 357256.4205 0 0 0 0 0 0 0 1212064.526 2445988.098 4304020.966 0 1902152.252 3350902.031 5528408.276 6181990.891 12177336.55 10872605.72 4677355.791 12412304.07 0 0 0 0 640754.011 0 0 0 692914.6283 0 0 0 0 0 372589.8924 0 0 0 0 0 341681.6824 918722.3491 0 0 714545.1082 0 0 0 2774834.59 1210944.066 0 0 0 0 3664616.224 1213404.662 0 0 2054862.646 943348.1722 431080.4348 0 6910048.13 6378184.898 6984321.303 10987274.98 7519051.943 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2079787.308 0 0 0 0 0 0 0 0 0 0 0 0 1597698.846 0 0 0 0 0 0 0 0 974010.8579 0 0 414338.9995 0 0 6967097.003 7511410.214 5332372.379 7753947.88 8080574.707 0 0 0 0 0 0 0 0 0 0 0 0 1854791.649 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385168.0493 0 6252097.686 5780738.438 11808071.65 0 C19763 Soyasapogenol B 3-O-D-glucuronide;Soyasapogenol B 3-O-beta-D-glucuronide M_[+4] Unique NA 638.4117 51.2 2 638.4305_37.8 3220699.548 7857935.791 4519644.665 5656763.314 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2109567.897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7422168.151 6541333.393 9421329.308 4895033.817 6917751.97 7597924.124 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6364265.295 6517069.196 3649068.382 4157317.667 11871981.68 4282830.508 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3273339.336 3063577.797 2885800.886 3544267.664 4675680.315 4548154.773 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3950774.924 4041870.702 18619590.24 3457124.482 - - - - - 638.4305 37.8 4 638.436_30.2 3345834.206 7926274.409 6070393.384 6400244.603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 954553.0795 0 0 649894.8268 0 0 22087274.18 739321.2644 0 65213.95677 0 353900.1903 17303509.79 263454.0627 0 0 0 0 0 0 0 0 0 6160574.468 5159891.446 7786425.801 10572522.86 22018907.66 10290914.76 0 0 2179653.638 1001402.051 993663.75 1155400.936 1201991.061 0 0 0 0 1290257.114 1000312.952 2085165.675 1800931.996 1240465.498 0 1540417.359 3883552.57 957944.7427 0 0 1913480.853 0 2121794.915 0 0 0 1938159.814 849198.016 1907343.961 991189.428 0 1804664.347 2191020.724 996159.9334 1963021.836 1558013.421 1603801.075 1674924.637 0 0 8190568.061 7790273.334 7932913.083 10746311.16 15928776.9 10820875.03 0 0 0 0 0 0 312242.3744 0 0 0 0 0 1274414.584 2542410.152 0 2485268.921 1610978.382 0 0 0 0 0 0 0 590796.0316 0 0 0 1999573.185 0 0 821407.074 1081949.837 0 0 0 1907677.311 0 0 687408.7938 0 0 12416959.81 12848610.96 11849509.56 5520146.188 7576170.32 8797371.626 0 0 1381953.421 472266.4461 835490.7471 0 773510.3922 0 20273582.22 20821151.3 0 0 927876.7115 0 0 0 0 578339.49 0 0 0 0 0 0 1053882.596 0 1308237.714 0 0 0 611944.313 0 989930.3408 810749.9102 569428.2595 0 0 0 0 5135874.833 5370712.418 6014644.189 3870086.268 - - - - - 638.436 30.2 4 638.4565_25.8 0 0 0 0 0 0 8824559.125 5608287.193 7131714.729 5125650.339 5590425.276 7815887.233 14553609.18 8845858.341 8626521.459 6934428.957 7108205.715 6914158.414 12767052.38 7253739.587 5443184.349 6946311.247 0 9525630.984 0 0 5046724.682 17595381.57 2903813.654 0 12578008.33 4264480.366 0 5352733.602 7362443.493 1574306.376 7384955.409 4154282.541 4236413.613 7643427.276 6721722.456 4869179.575 5029543.121 5759125.765 0 0 0 0 0 0 0 0 0 0 12404288.31 4910386.908 0 5547386.974 8795908.798 6644926.458 6572300.265 5747036.058 8422544.251 3137745.752 6201131.293 11934054.88 7610666.358 5507769.034 8635306.517 3488179.211 16622667.1 9021563.253 0 0 9047663.336 8748459.494 9087869.633 6060361.9 6810493.418 4840790.035 13352086.68 5420542.504 11858986.77 7492814.658 9679432.767 8197115.093 7227397.326 4662440.903 6248812.113 5319375.743 5552922.312 7961942.172 0 0 0 0 0 0 0 0 0 0 5890684.656 8601493.737 4037040.793 3015666.576 9155974.987 14261610.41 16815821.94 7395170.794 5614152.81 3857751.67 7682107.819 7176085.213 9061550.294 8592121.823 5743866.102 9269519.449 8469832.393 7641816.183 0 0 5725435.936 7124075.646 6876883.815 9659851.699 8930001.732 5795449.224 12382175.93 5843598.762 5082483.133 5911201.097 10717218.93 11074599.86 4735002.327 12013788.69 5240141.285 5807765.62 7063986.79 7696229.866 0 0 0 0 0 0 0 0 0 0 7089197.44 6394181.185 4845750.099 6206364.892 8247097.927 4537311.414 0 0 7979341.351 5453036.756 6512092.929 5856100.727 0 5715474.212 22556234.78 9424471.597 10206239.38 0 0 7042821.069 6232729.963 11072928.16 6258798.424 7113595.179 6882049.197 8301431.235 8369032.156 13148169.19 5269196.081 8333554.534 7357727.1 9279283.634 6281227.987 5506200.727 4782219.586 0 0 0 0 0 0 - - - - - 638.4565 25.8 4 638.5165_57.2 0 2888769.93 2779139.597 2862250.468 0 221223.5769 0 0 0 0 0 0 0 0 0 0 0 388073.4992 0 0 0 0 279565.9015 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 844859.5767 3065466.146 6203917.289 4323629.768 6112579.561 3027299.787 3385370.796 703452.1531 528482.7281 0 1186705.992 1107896.064 0 0 0 0 954845.0945 0 0 0 1141955.454 0 417757.6824 0 0 840480.3722 0 558583.1391 355929.7444 0 0 511159.0076 0 0 0 0 0 0 0 0 0 0 1347885.699 0 0 0 0 0 1037250.985 4482273.168 3501243.276 5474767.946 5394064.99 4760844.455 3948642.883 471906.8087 560597.2998 0 0 0 0 0 0 0 159735.2904 1238250.634 0 0 0 0 445708.8543 0 0 0 0 586619.9779 597952.3633 0 0 473344.1423 0 0 0 730173.1415 0 0 0 0 0 0 0 0 0 0 0 720230.7499 0 3519250.2 4352959.006 4950147.959 3700594.537 2711385.199 2703809.739 420604.3842 739758.1173 0 0 947043.2305 0 0 0 0 0 868287.7221 0 0 0 0 0 0 0 0 646410.6158 652627.2026 0 0 0 0 0 722469.8178 0 0 0 1806577.939 0 0 0 0 0 0 0 340505.1585 4316616.998 4723732.643 4396751.711 0 - - - - - 638.5165 57.2 4 638.5706_27.2 19061950.82 16406251.32 12202528.23 11872482.85 0 0 0 0 2407662.571 0 0 0 0 1305685.733 0 0 0 0 0 0 0 0 0 1740481.592 0 0 0 0 0 0 404129.0591 0 0 0 1212951.986 0 0 0 0 0 0 873012.6928 0 0 0 0 6034483.666 8142675.247 8591561.972 14910617.36 13729852.71 13424004.35 0 0 0 0 0 0 0 0 0 0 1840194.755 0 0 0 0 1443294.413 0 801428.3144 233903.6807 0 0 0 0 1559460.394 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14119747.8 11415839.18 17668629.63 16523006.24 13289731.27 13799342.75 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 561965.0089 0 0 0 0 0 0 1753317.889 0 0 0 0 0 0 0 0 0 0 14886875.42 14920055.64 16067285.49 18729299.76 15970810.05 14235825.99 0 0 0 1079613.649 4336412.687 0 0 0 0 0 2118728.64 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1926415.081 0 0 3707251.328 0 0 0 0 0 0 0 0 0 13784132.29 10913736.17 15344645.34 11472270.2 - - - - - 638.5706 27.2 4 638.6052_27.8 0 0 0 0 0 0 0 0 0 0 0 0 367696.5377 0 0 0 0 0 0 0 0 134469.8659 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137899.4742 0 0 0 0 0 0 0 0 0 0 0 0 2232956.538 0 0 0 0 0 0 0 0 0 1066831.991 0 0 0 0 0 0 0 0 409405.9806 0 224580.1438 0 0 0 0 0 0 0 0 0 0 0 0 1716941.923 0 0 0 0 0 0 0 0 0 0 0 0 2476677.049 2291315.408 4919097.436 0 0 0 98170.28722 187463.9973 134856.9763 0 163588.4943 0 0 173678.3792 0 0 224488.4679 0 0 0 0 200992.4463 1008566.786 213971.3615 0 0 0 0 0 0 221705.6041 0 0 641331.913 0 175213.7283 0 278194.324 0 0 171692.1128 0 0 235513.6404 0 0 0 0 0 990101.2956 0 0 0 0 0 2952395.019 0 0 0 0 0 0 0 107690.5929 0 84115.02861 0 0 0 0 96995.44926 0 0 0 165892.1442 0 0 344683.0678 0 42340.04483 0 219322.2342 0 0 0 0 594954.2128 0 0 0 0 0 0 848766.927 0 - - - - - 638.6052 27.8 4 638.6144_23.9 0 0 0 0 0 0 43894.54179 630656.8724 1525717.108 360606.5398 574960.1421 722402.5376 678592.095 536440.9979 355231.3111 310183.7303 368050.8136 537318.7523 775601.6982 444953.4087 0 210534.2088 0 545588.6476 0 0 936425.2259 1283466.89 547536.0496 0 422478.2387 795122.6739 0 422676.7871 533772.6099 0 245800.4117 588245.8823 1500210.839 353101.9989 512810.4014 173790.9088 247422.8152 624466.0052 0 0 0 0 0 0 0 0 0 0 660612.0221 0 0 1564598.609 1123396.59 524521.1206 1448447.249 560092.5869 501407.4042 0 788430.6201 1041147.413 306236.064 310880.9956 639638.7515 0 379028.9658 898760.9375 0 0 467975.9346 802492.7499 1230850.073 548945.4699 92245.59847 433476.8247 554504.2063 153932.4809 970379.9739 245178.2226 503696.2957 777952.2942 821433.5962 0 275398.6864 293674.784 532744.9154 566419.3776 0 0 0 0 0 0 0 0 0 0 278688.3203 420089.2111 304228.9534 390574.0069 535171.6166 935574.9484 685662.7293 586615.8452 575736.245 487276.2067 551756.0854 423620.0143 422712.6082 887507.9925 519814.729 496207.202 488393.4422 334096.5226 0 0 362724.4559 717769.2733 806618.5027 543507.5654 390818.8079 2119970.246 526112.922 383431.0652 514172.7827 408413.478 804122.275 1600044.842 590016.2998 547071.4856 247053.8924 669492.3556 577811.2244 639126.7065 0 0 0 0 0 0 0 0 0 0 408833.5079 219687.792 264271.1762 1132366.976 416399.9822 237495.4544 0 0 512551.4728 365713.9193 341651.919 622621.2946 0 371636.1877 728839.1115 538182.5219 624879.7027 0 0 479856.341 1656371.97 1281224.352 1545603.709 688079.1491 458253.1675 412820.3582 399548.0071 1009308.449 464595.7769 654399.0742 746655.3488 729533.1785 360963.0572 357852.87 160600.6257 0 0 0 0 0 0 - - - - - 638.6144 23.9 4 638.6524_55.8 3416007.231 1654215.691 1630854.099 1799806.052 1201566.898 1974866.507 1537246.792 1888346.103 1094501.067 1101889.665 795230.2586 1196615.365 1003384.726 1114935.115 1503922.867 1020713.944 1319720.864 1505219.058 1656398.32 1295533.634 1667585.317 2051876.481 2092578.276 1045642.002 1654155.147 1697138.178 1463749.359 961783.2105 1508043.142 3088385.234 1595276.272 1273255.181 1484524.699 1998333.603 1126306.041 1377593.493 1226865.625 1428281.123 1444060.735 1310595.921 1695479.236 1011777.273 1257971.412 1178043.602 2092221.913 1816861.42 1607916.822 1694142.427 1609986.794 1884263.25 1810216.672 1671013.6 1767350.21 2350940.91 2047048.406 2274115.401 1931126.505 1819670.098 1841920.611 1022291.019 1341730.073 1517686.723 1530519.517 2740263.691 1634795.979 1626242.516 1161128.352 798615.1789 1015222.704 1903662.377 1568398.048 1918691.345 1257122.103 1333807.902 1329889.804 1111093.039 1882280.974 1685764.189 2643780.438 1361805.559 1759399.265 1986049.907 884617.4678 1813282.995 1455135.475 974515.6677 1461127.371 2128619.174 1703174.453 880951.4009 1126424.999 816058.0304 1554204.909 1527678.878 1011851.135 1725775.105 1323818.52 372684.7834 1147957.82 1030862.69 1700209.945 2163265.952 2014732.341 2545334.1 1246714.996 2846334.86 1741386.835 2247964.268 1862299.787 904223.9987 2411799.787 1383346.592 2374533.769 1014731.287 1241684.744 1994898.036 1661721.953 1160298.441 1147230.919 1754616.996 2481622.474 1895927.323 1800820.162 1987110.092 1342100.511 1160933.088 1226374.484 1733973.874 727785.8083 961146.971 1116988.167 1336812.98 1133147.405 1765197.624 950948.0846 1377902.785 1325237.435 1272096.894 932136.9289 1112597.333 1989456.217 1216512.406 1801980.102 1714653.33 1958333.27 1536248.127 2358307.097 1886343.885 1590670.232 2362369.402 1488288.895 1550475.859 1567249.991 1648249.805 1501090.66 1530121.89 1261201.197 3381250.933 1370505.599 1419914.334 1273805.436 911926.6421 0 1461759.516 1124573.952 1022492.686 1353995.815 1936755.798 1754865.756 1135513.512 1086350.634 1320795.112 2018253.629 1156505.868 1012739.121 1013234.616 1219090.406 1480639.608 1355832.173 1608817.377 1171448.055 1120120.799 1790555.703 1197794.197 1106317.958 2196948.798 1772702.744 1909083.713 1409399.244 2252723.323 1542921.973 - - - - - 638.6524 55.8 4 638.6967_24.7 0 0 0 0 0 0 0 0 123742.1284 0 0 0 0 0 0 0 265730.168 0 190954.239 0 313469.496 121188.6237 0 122571.3101 0 0 0 0 0 3317893.77 0 0 0 0 142642.7437 1387304.639 0 0 0 0 0 0 0 59986.42586 420070.4118 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1608721.341 0 685603.5843 584663.2547 0 0 0 0 0 342200.9681 0 662428.0236 0 0 0 546486.0027 383020.5778 889059.4587 0 0 0 0 931884.9182 288356.556 1087285.391 818174.7672 252770.6655 880907.6247 384943.3227 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 461358.5911 0 0 441443.8152 289406.8149 2069282.028 0 0 0 370628.0631 0 440004.8821 0 2522541.565 0 205688.5802 0 0 0 0 356059.2929 461710.6237 0 0 0 0 691026.1073 658899.2237 0 1172039.501 0 0 325900.8581 0 0 1756376.41 0 0 0 0 0 0 0 0 0 0 0 268635.189 146443.2681 0 83952.18214 247969.3116 170910.1525 2107215.316 4840107.895 432674.989 0 413145.8806 0 0 1237118.212 1736323.992 138350.7448 221192.1844 0 0 165430.5393 775275.5544 138897.4892 609127.6823 384892.416 115807.6234 137746.2934 202374.7956 281001.1708 258333.6064 506155.8234 187097.162 477039.6981 128983.3678 95854.25071 181900.3916 0 0 0 0 0 0 - - - - - 638.6967 24.7 4 638.7434_54.4 1761054.953 0 0 4626242.507 1562588.641 2632217.18 420123.752 700367.3554 476385.4589 518472.2935 528741.8531 428509.3769 0 1013621.785 503946.5166 632684.1671 679536.6076 542501.9068 1926234.761 623373.5432 556903.4757 696330.0293 1334790.459 627652.0456 1814725.713 1893225.858 741161.4312 659802.9175 1193032.686 0 699343.8271 731007.143 1391803.975 1407777.262 591874.028 1165284.525 668022.1398 978246.2554 696056.2739 773099.6336 593479.4562 801670.1925 796507.5281 495635.6654 1549317.388 2500832.021 1895981.625 0 0 3236529.689 3071504.344 3416049.035 2065730.414 2188332.623 672015.1279 549142.3936 749672.3198 654048.959 684894.3259 504258.3814 554521.3143 681077.9175 628783.319 856485.6368 524608.0807 1418607.725 378507.5451 728528.8366 459794.5008 581212.9329 640167.1821 919549.6967 1430116.139 1939432.717 692044.1908 603866.2759 996234.812 602938.137 453297.8917 612252.933 584585.9698 704367.4496 964394.1287 772552.6138 461532.7641 688997.2372 500197.229 567031.5808 1071537.523 966612.8018 781289.3202 749328.8067 1524728.932 1116880.884 1758584.709 2694608.784 2066948.869 2156047.777 1318471.493 2528705.785 940924.6459 1352916.971 347109.0164 562333.4286 318137.7651 472429.5326 886157.3168 691452.6457 950704.0668 1200073.199 1511452.038 456153.3088 913271.9339 1032089.981 687603.3826 532980.7816 591204.4273 1505741.128 537792.0336 356559.7833 1578500.961 2302243.931 866485.7996 757778.879 308466.4426 752239.7062 607765.2813 988811.815 721855.7653 1028977.356 1170847.829 710038.6017 533899.1824 1046205.108 703421.4958 528163.8632 663964.2608 819906.7088 673875.7536 1916541.319 2676584.875 2624620.041 1804773.643 2326276.653 1772606.078 1784448.768 2011142.802 3118424.713 781437.0429 1326524.933 444338.8014 237301.8473 689628.424 338232.5489 620692.6488 960044.8136 1493353.283 0 493483.667 238134.4317 750563.7826 661761.9993 0 861103.2642 2572853.015 804842.3171 578634.9805 1697771.411 1445670.434 705234.0262 951985.1847 2010808.709 548705.7491 515097.1637 702786.5794 1458430.952 866075.6634 620626.2154 1610853.112 535074.3757 830338.3193 663060.34 1119032.091 1471210.726 880744.4577 2202424.919 1044098.05 1895059.016 1809674.704 0 343838.9543 - - - - - 638.7434 54.4 4 638.7798_23.8 0 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1261171.764 1990787.431 0 0 0 0 1111016.622 362077.3199 0 830494.1809 661888.136 831173.3508 0 1050387.885 1260676.673 0 1220069.221 446183.2542 0 861567.4786 1148687.813 1295915.935 943632.499 1296778.94 672314.7186 0 0 0 1105787.038 539346.2456 0 - - - - - 638.8479 68.2 4 638.8615_65.8 1581397.707 0 0 0 795927.4456 345933.1346 566111.0036 0 583573.1485 464888.89 1365177.26 1125702.831 380440.4725 357367.5857 973741.663 421429.8341 623096.514 0 611351.0151 1562996.913 533721.7468 1042439.641 486563.7274 0 1472822.722 1675380.822 421829.6908 737880.7215 1070541.159 552509.6483 605994.3849 852219.1468 620409.2166 403873.5201 1214725.985 0 530176.786 709710.242 674669.762 1953161.226 735693.3898 628710.1534 652734.4383 1497184.712 366336.8336 366166.0253 0 1011851.477 0 0 0 0 1058456.866 441741.9379 543085.376 725426.1961 424616.3042 730970.9424 637837.0221 771825.5461 1140387.812 933211.7296 1147323.972 1125183.758 646052.4211 580313.7645 574326.6321 1073318.947 916842.1382 1426292.93 1483978.68 963218.1818 336285.0282 571079.4182 724146.7398 1052291.778 659085.9293 651770.5496 825706.47 749454.8821 571593.0304 614382.0658 910853.699 743417.8697 0 487797.1373 828078.9314 474809.5885 1059370.39 784904.1423 631866.0082 514226.6009 583637.2143 485021.7147 361438.5206 3413620.089 0 0 0 5545543.33 888755.929 582700.3893 875459.3124 829111.0476 659758.7582 692972.4759 758939.3469 648566.4798 823829.1743 0 809049.3149 676309.8416 746723.3642 795726.2851 821212.4712 756367.2642 678154.9199 853887.9235 720378.8769 852379.0367 567505.6115 618025.3689 499433.1202 756668.3235 487987.2237 674596.8293 810639.7493 628631.6843 921265.9782 830800.4675 871618.1132 733830.8955 705099.4743 646179.0331 1210742.996 910075.2384 621064.6835 724257.0033 831864.1763 690461.6821 606058.132 643751.3254 498695.6018 0 0 0 0 0 263639.4201 116688.7771 672638.6939 925464.4741 954468.1308 736310.7927 682648.3818 767012.3906 737666.6547 0 1351568.809 477638.6707 904825.7027 585495.431 0 0 3474344.995 456377.1825 498920.6393 375198.1625 307175.0724 978914.0543 1052181.527 1104229.579 429534.4914 588375.9805 876419.5773 1272652.604 609240.037 989631.9787 1524132.209 864155.9314 1048793.947 433719.1481 768177.2861 810700.2625 853206.0796 530192.6457 388450.1291 1307782.963 1962087.536 0 660114.6141 - - - - - 638.8615 65.8 4 638.9451_42.4 11390431.05 6913993.111 10157511.45 11090420.24 8168022.44 9496726.493 20755811.34 27513773.8 36235807.65 24428294.31 30749985.13 33407971.6 39994390.02 30623978.7 32299280.99 26737508.98 25509164.6 33873781.32 38303054.85 30538314.98 18157451.26 33265192.5 5559357.625 37990632.05 5552459.216 5701961.413 27533356.73 42142868.06 24986256.5 37343995.23 40550547.67 21917925.65 6603681.73 25905821.17 31853368.03 18836115.29 29438889.36 29605303.44 25012176.13 33397761.99 30647571.31 24749052.76 25658199.52 31003338.73 8313680.539 6923286.052 10901495.64 11071702.09 2834331.509 0 8146571.652 5738566.006 6878119.261 6891202.169 40066901.77 27168718.67 12025517.22 27945880.54 32929225.12 27561061.99 30735563.72 28388729.18 39350982.24 16360896.6 27603449.22 41522559.35 29806381.13 28508472.94 33431712.49 23369686.71 56470373.85 36607019.44 3879638.453 6671750.254 24249234.34 36053763.75 27199285.87 21494629.13 29888471.5 22515215.79 20758694.86 26392376.4 35290940.47 30328524.16 26098181.51 30507606.23 27041796.61 25756648.96 24006310.05 26807962.92 19526738.39 28989935.26 7826037.882 7634560.119 7590688.373 6091361.259 2358938.546 1556075.558 6055920.31 6859355.683 2621677.995 7008026.714 29591020.92 33958026.12 21248797.64 19780524.98 36049171.54 43190656.63 53722632.62 27904322.29 21375570.22 27871797.77 34218928.49 31909397.85 25647109.68 28993446.88 26954237.14 36984590.82 35008252.13 30828874.2 5282472.117 5535805.565 29429623.42 29142461.18 20561967.88 25635797.56 25795894.68 29091554.64 34131839.96 28729771.61 27387864.67 28631783.57 31710496.01 37396554.95 26036021.76 24323962.36 24531871.49 26037814.9 33730553.48 30241982.54 4642751.926 4689011.937 7365103.691 11269739.77 3620103.088 5373816.275 11281599.9 10805108.14 7952703.931 7201066.316 34744888.71 23095665.45 23836736.42 26043833.97 26317923.68 20827408.41 25057929.47 46281194.42 34982242.61 26391151.96 25926488.3 25263144.44 7031413.656 24677866.11 37232622.31 25335434.39 35526071.77 7773964.627 6893028.304 31907627.08 25321439.92 48453581.98 30169975.18 31552349.01 32682005 33584161.67 30589975.63 46922658.91 21281264.89 31299048.21 33163255.57 34288087.68 25207893.94 25846908.9 16310383.58 8676265.996 8912603.12 10377727.01 12033730.89 6519689.259 12038946.1 - - - - - 638.9451 42.4 4 638.9777_65.1 0 1367877.913 0 5948341.551 14155372.51 12475414.05 3560038.44 3550874.627 4712009.566 4664905.407 4642828.415 3672998.521 3969853.451 4912181.809 3836784.884 4285172.455 3440883.861 3878283.194 4712901.523 4139446.225 4852647.791 4711576.504 11044808.52 5470299.346 12609224.97 14436273.2 4161291.655 3586116.087 4833292.7 6638887.809 4580630.856 4665318.507 6717307.807 4727789.079 4672851.762 2535383.37 5138217.046 4498737.439 3499562.09 4218478.122 5771376.629 3773054.816 5553730.202 4505449.192 9944529.099 12531560.84 0 0 3910179.698 7102676.083 9593993.068 13725323.26 12829391.11 10345285.81 2956459.197 2744983.969 7361591.727 3924023.224 3552706.689 3753740.115 4064038.68 3601540.17 7781344.166 2896775.895 2529335.732 3308525.362 2555966.797 5083561.11 4896133.278 2933305.382 3441220.65 4159020.452 10874787.6 9635481.822 3288407.903 5269900.054 3517984.668 3928674.64 3775656.724 1742158.988 3059121.2 3649624.907 3819370.438 3364164.444 0 2621575.463 5026639.766 4463270.863 0 4993170.421 7291775.246 5457307.195 11939551.01 11592777.48 10782713.01 10106028.17 4866413.839 3562874.621 7886640.525 6906401.544 15165577.85 7773955.295 3177443.14 2271425.078 3800048.47 3553854.141 5048023.872 5022426.978 5546744.737 0 1238407.144 3883095.947 3333121.3 3703870.156 2638619.143 4730086.079 2644078.918 3694558.161 4995270.268 4299809.493 13435770 9160350.763 5619415.556 2965231.401 0 4617708.418 5211182.976 8134420.44 4162695.751 3698721.752 5508544.055 4010462.112 0 5395658.145 5706542.549 4757986.573 4826931.074 5473256.408 7096034.411 9341533.504 12780330.82 13069433.58 4640473.606 0 0 0 0 0 7755090.167 12322215.75 4925239.223 710528.9954 4858217.406 4958205.539 5788412.366 4502019.105 5452495.626 8884130.547 0 5086252.213 7386100.384 4453213.221 12990912.24 6995728.472 4052855.251 5264074.557 5052609.236 7753609.288 8624721.112 4567161.047 8641320.876 3314384.349 4122120.721 3481613.338 4614984.259 8430187.765 5570760.035 0 8039379.492 11163544.9 5794774.821 0 4612146.623 5119867.916 3655531.624 8915142.686 9313616.056 1658487.206 0 0 1738023.699 - - - - - 638.9777 65.1 4 639.0146_63 0 0 0 0 0 0 0 0 0 0 456182.3136 0 0 0 0 0 0 0 0 0 0 0 0 1332058.792 4189853.928 0 0 0 0 0 0 0 0 968325.1985 0 0 2015278.466 2265552.297 0 0 0 0 0 715798.6028 2154447.107 6597378.152 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2494805.904 0 0 0 723321.7864 0 0 0 0 3301634.362 0 0 817059.1176 0 0 0 0 0 0 0 0 0 558229.9872 0 0 0 1148882.146 0 0 5608255.879 2870262.434 0 0 0 0 0 0 0 126475.1057 1867025.529 0 0 0 0 0 0 0 4751974.508 0 1992748.747 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2791955.344 0 0 0 0 0 3961444.56 0 0 0 0 4886341.94 0 0 0 0 0 0 0 0 0 0 3806952.899 0 0 0 0 3384472.836 1167683.352 0 0 0 0 3566787.273 0 0 0 978461.3723 0 0 0 2765680.833 0 0 0 0 1325095.271 0 0 0 0 0 0 0 1513314.145 744669.309 3040076.534 1514562.841 1904682.415 0 0 0 0 C06886 Cefotetan M+ACN+Na Unique InChIKey=SRZNHPXWXCNNDU-IXOPCIAXSA-N 639.0146 63 4 639.113_23.7 0 0 0 0 0 0 63579.46587 159060.7939 233111.3994 82902.98135 220461.7114 110587.1295 515391.9083 177015.4045 270135.0389 195775.0575 130357.0361 193060.7419 439552.8277 214771.7324 245887.2912 215796.7478 0 371032.3154 0 0 114394.2405 541300.472 67190.72195 0 350397.6951 351686.3453 0 138549.2586 194968.7675 0 0 185439.6588 377252.2669 426712.4827 254064.128 115219.6586 44932.29422 157596.6644 0 0 0 0 0 0 0 0 0 0 156138.9362 0 0 78573.65779 148267.6441 319825.6065 276258.9069 157005.8967 484442.9029 190570.9953 158027.8692 341919.2573 113815.1013 558448.4396 204304.5122 0 394903.4947 217916.234 0 0 99545.68544 487380.9355 303642.8986 111695.8647 191987.1414 161320.2151 283998.4388 249780.6286 278135.6603 235634.6687 236540.3822 316320.6726 599303.535 284802.2871 240365.3054 67937.06079 128184.1678 127940.5774 0 0 0 0 0 0 0 0 0 0 0 233231.3472 249818.0257 26559.23478 423922.0397 385988.1824 509084.7572 0 249312.518 376013.108 558864.2751 288927.591 412803.4684 131782.2426 174568.2982 326472.836 350543.4179 375468.1156 0 0 270812.1804 261522.6326 294085.0162 0 177858.7739 169026.1572 284990.0342 167673.2877 79829.24946 190002.388 386551.3585 456062.5607 125931.238 0 162856.9374 108521.6159 678455.2866 165262.6448 0 0 0 0 0 0 0 0 0 0 174183.659 155572.0541 145576.0546 169039.526 342373.7581 98279.54018 0 0 309451.7913 163979.5609 205857.8415 129946.4564 0 203234.7091 356779.5912 175204.3715 265497.1669 0 347577.2325 187458.3721 248873.2973 262606.3926 188415.7065 215326.7319 217431.2325 311755.6104 169014.4976 400058.0465 217977.7184 184817.4777 302850.968 261410.6834 246312.7358 167128.4904 111327.989 0 0 0 0 0 0 C12632 Luteolin 7-O-beta-D-glucuronosyl-(1-2)-beta-D-glucuronide;Luteolin 7-O-beta-D-diglucuronide M+H Unique InChIKey=PBBVWJQPAZYQDB-OYBQOXGENA-N 639.113 23.7 2 639.1582_23.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1568308.854 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132067.1725 0 281255.4668 0 0 0 0 0 0 0 0 0 777387.5346 0 0 0 0 0 133250.3078 0 0 197037.9706 1591594.493 0 0 148937.4452 0 177620.98 155607.518 228068.8057 0 0 244874.2048 135314.3399 1176650.454 0 0 0 905442.3796 0 0 0 0 1223655.86 0 126447.2408 98169.1684 859781.8802 193166.7919 0 0 403161.4573 194970.8528 103654.7911 95249.77725 0 0 0 0 0 0 0 0 0 0 208142.0086 14607.40313 580524.1529 1034167.683 503216.3483 0 116757.5856 0 232644.4463 0 183337.6379 0 240968.6249 187114.9856 22465.30547 0 57475.52177 0 0 0 21091.95613 0 32356.26593 879948.9185 80212.86158 0 0 111554.0184 0 0 1184556.443 188650.7672 435244.0492 0 26182.77613 188663.507 0 523266.4417 0 0 0 0 0 0 0 0 0 0 0 416052.3207 2367399.932 1227623.443 119294.4661 1398552.446 0 0 0 0 100635.4285 56012.21707 0 694590.1051 0 0 91214.73628 0 0 0 106140.047 0 0 114469.7187 63541.42688 143616.2674 322150.0054 391270.6885 0 138383.9867 445476.0754 615215.86 0 0 67672.39436 0 0 0 0 0 0 C07389 Pyrantel pamoate M+2Na-H Unique NA 639.1582 23.4 4 639.1915_23.9 2070166.365 0 0 0 0 0 0 434679.2003 69686.84504 0 38343.86124 233351.0036 0 113646.7356 0 179778.2317 0 0 0 348405.4364 134772.2993 178634.0781 0 144618.5332 0 0 724577.4541 209702.4319 0 1986417.476 280873.2026 284131.9453 1267818.296 110415.8915 294289.0049 2289336.906 349919.013 0 0 210568.3255 224534.3212 123878.9865 105015.1796 0 0 0 0 0 0 0 0 0 0 0 1002739.679 114395.3855 0 745212.7009 803346.1483 145964.36 689807.0116 378459.9063 3075975.008 0 990325.9448 242467.9478 617582.2297 0 714165.8732 372952.1245 632415.7367 189311.4669 182038.3803 297949.6135 1549964.812 411772.0047 0 478040.5398 255495.1023 1169150.002 89139.59401 0 393570.8038 429341.6832 390223.2514 578515.2987 107207.9636 0 302237.4381 678114.2889 188958.6099 310322.0449 83022.98091 130088.0891 0 0 0 0 0 0 0 180146.3582 0 503236.0498 0 706125.2657 811958.9405 1689882.877 0 0 295061.4905 1309865.675 725457.1784 1732879.466 0 130413.4076 0 978637.6368 603222.3696 0 127289.8812 249825.6468 2464921.163 0 180561.2728 0 828943.7278 0 983414.3969 405941.772 262496.2684 0 800990.585 412442.44 0 0 1333895.22 545549.2305 0 860758.5867 0 34709.12884 0 0 0 0 0 0 167027.8699 190068.7256 0 104520.5696 182360.178 387208.9215 636765.1996 169265.9315 2884964.23 3747354.671 1640168.597 134390.5437 137800.2355 146777.2901 0 0 0 144906.0106 376034.0005 201507.8992 169394.8391 119263.1374 402676.5747 933426.5991 583659.3598 275234.8691 688587.302 182219.8085 390652.2141 869611.6955 0 94448.66416 253117.4062 150108.1615 584002.119 0 482754.7158 79714.88913 69700.92141 0 0 0 0 C00220;C08549;C08995;C11603;C13751;C14855;C14856;C17565 Methylene blue;Methylthioninium chloride;Indicaxanthin;Aurasperone D;Monochloro-monoglutathionyl melphalan;Benzamil;45-Dihydro-4-hydroxy-5-S-glutathionyl-benzoapyrene;78-Dihydro-7-hydroxy-8-S-glutathionyl-benzoapyrene;Zizybeoside II 2M+H;2M+Na;M+2ACN+H;M+ACN+Na;2M+H;M+ACN+Na;M+ACN+Na;M+2Na-H Multiple NA;InChIKey=RJIIQBYZGJSODH-UHFFFAOYSA-N;InChIKey=DVSATZLPJVYIRI-UHFFFAOYSA-N;NA;NA;InChIKey=PZXCOGFLSNREMF-NUAHOFDUNA-N;InChIKey=GODDWIDSELPRPA-IGCPBEIRNA-N;InChIKey=BEDWWZCYHCGAKV-UHFFFAOYNA-N 639.1915 23.9 4;4;4;4;4;4;4;4 639.2782_26.2 0 0 0 0 0 0 0 126554.4116 0 0 0 205739.8367 323868.3152 0 549301.3796 0 0 0 0 0 183467.9405 420887.8472 0 154702.2174 0 0 0 358265.4133 0 0 0 0 0 0 0 0 0 0 0 0 0 104537.9993 108866.2956 487861.4714 0 0 0 0 0 0 0 0 0 0 317693.4108 423189.2758 0 190334.5159 593986.3591 81914.01629 0 0 0 0 0 0 0 0 355762.749 0 500800.5619 407430.4509 0 0 0 0 872664.9352 301156.7947 0 0 764939.254 265555.4238 593030.5878 0 0 0 217067.9256 278665.4512 0 296659.7927 300677.3256 324774.2887 0 0 0 417420.4457 363353.8149 245148.6893 0 293837.215 0 0 200721.021 526667.6607 224864.2887 126069.5361 595278.9549 729317.4311 348383.2267 0 260403.6401 0 274281.6453 192912.6301 0 0 0 0 374031.2738 114185.1795 0 0 833051.9712 435437.9576 0 0 0 0 0 0 267419.9791 0 0 175680.1342 0 0 0 0 216545.3584 0 0 0 0 132723.8453 0 0 0 0 0 0 377552.41 431894.0554 603449.3741 0 0 125311.933 236300.6732 0 0 0 0 189648.2543 0 0 0 629370.7707 257297.4778 0 0 237013.0402 483596.7783 703034.2353 267306.5123 432491.8459 0 185195.1548 416177.0009 984883.2161 0 234425.2521 95066.81154 375103.0807 0 294110.8221 59521.57421 0 0 363950.3323 184624.177 0 0 C06687;C11666;C11667 Norfloxacin;11-Hydroxyiridodial glucoside pentaacetate;8-epi-11-Hydroxyiridodial glucoside pentaacetate 2M+H;M+2ACN+H;M+2ACN+H Multiple NA;NA;NA 639.2782 26.2 4;4;4 639.2876_44.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2570342.293 0 0 0 0 0 2137917.548 0 0 0 0 0 0 0 0 0 0 810253.8256 0 488360.8116 462312.3509 1106358.627 735167.0364 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1932986.828 1571302.816 1406734.836 1462806.188 1537571.187 1304547.496 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1264122.776 1111295.166 1706000.037 1474992.496 1247777.714 927721.893 0 0 0 0 0 0 0 0 1293603.964 2062696.796 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1406041.435 1612354.527 2187968.043 0 C18157 3-Vinylbacteriochlorophyllide d M+2ACN+H Unique NA 639.2876 44.5 4 639.3077_29.4 806700.2238 318990.1191 1079320.227 1514709.133 200844.8665 281982.7999 2065758.627 4319402.139 2207622.313 3124228.097 3444620.051 2599758.415 3634612.2 2974604.414 2433199.102 3486638.023 3902187.166 3382623.142 3705988.612 3204125.075 4463626.312 1862557.179 3861284.033 2322695.994 197039.3544 303303.0956 3248620.466 3211995.065 2831017.759 0 3923471.545 3727145.039 3589815.193 4887595.62 3354202.611 0 3463101.518 4458524.134 4101308.626 3772145.709 1146197.49 1292951.528 0 524594.602 177986.8974 394511.1061 2246196.59 4937772.546 482053.8013 2210594.479 3375211.964 7039546.246 348514.9569 856940.0968 1329419.036 3731479.712 2604371.551 904433.252 1281716.21 2365809.572 2032764.494 1972201.85 1373729.494 3327283.07 1894518.231 3794248.739 1197524.459 4372035.175 2880651.181 2867476.319 1527400.012 1582514.974 425311.5071 361751.1067 1928971.466 3320889.719 1843664.964 3765786.716 3433361.511 799154.2491 1769364.573 4178127.192 1068819.03 2471842.315 2549527.01 3402619.988 1598284.917 3339104.748 2321935.66 2322309.842 2141872.41 723289.3905 524924.5561 451112.3222 4606237.611 5446171.856 2309760.23 868045.7796 3977083.453 3443859.941 648795.219 326519.2169 1921499.611 2348850.014 4139297.838 5248411.662 1430173.119 1690696.709 1116364.107 2222196.872 1431233.337 1802580.553 2131325.072 1719207.423 3000233.585 3009850.42 2238098.43 634447.3983 2155324.898 1794261.052 959533.0615 189756.8544 3306248.383 2831316.969 2745041.146 3031261.25 2591077.056 889650.0475 2865759.567 1470549.304 2840693.284 4895323.554 2475729.495 1153398.536 2221945.007 2522227.598 2867455.121 2221827.583 2980683.382 1524088.861 418539.1602 331955.3124 3350367.946 4992308.196 5283084.569 6445460.999 5792606.495 3004648.517 1029675.843 968514.6814 1719096.937 1489397.921 1678557.775 1755923.076 1271866.417 1764029.135 1523202.13 2645507.004 2581232.594 2255026.435 2142406.47 2333101.448 0 0 0 2169213.296 1246411.192 978667.8686 963145.5142 1306097.517 2798463.546 623230.2912 1628892.979 1197754.002 2899466.569 2720090.196 1636070.782 0 2104226.071 2295821.377 1708367.912 2175906.58 2411607.342 3347558.851 3978681.128 1123505.052 1301896.428 2799534.32 4039690.24 3002226.363 6934306.997 C09113;C09483;C09638;C16488;C16954 Ingenol 320-dibenzoate;Inulicin;Cinnamodial;Fructoselysine;Disinomenine;Bisinomenine M+2ACN+H;2M+Na;2M+Na;2M+Na;M+H-H2O Multiple NA;NA;NA;NA;NA 639.3077 29.4 4;4;4;4;4 639.3414_25.2 3217091.7 0 0 0 1205885.226 880116.1524 3159521.084 4632680.386 4634685.837 5293843.101 5055546.019 3280968.81 4902304.809 3867663.638 3009961.922 4113755.04 3819676.884 3846273.755 3969721.345 3533909.078 3875888.98 1228335.902 4827207.15 1987742.575 546459.7696 498858.5413 4557986.211 3818099.661 3820645.886 0 2996557.128 4184588.372 3607005.676 5184490.74 3183004.618 0 3230712.404 0 2246318.459 2945512.111 0 0 1204471.632 2339036.152 700561.8271 906171.4524 0 0 647742.0358 2608559.383 0 0 1512563.271 1910915.245 4529784.194 6828877.446 4545915.87 3079211.225 2784193.232 2284562.579 3877487.966 2859985.525 3609029.689 2247187.506 2826446.43 1305367.399 3289824.575 9048594.074 358282.1229 2722322.497 2414308.022 0 1538325.375 1667355.265 3544226.717 2883996.493 2626578.961 887318.0188 2795079.706 5316288.225 2019712.703 0 1593659.302 682792.3419 2317712.715 0 390735.5792 5308969.669 5089009.816 1026531.959 1542117.588 1402697.954 1859230.202 1456137.415 0 0 2696148.457 2486926.936 0 0 1748193.111 1461484.958 3419143.423 1807864.039 2778389.449 289380.8732 3012711.67 0 0 3735526 0 3100057.288 0 2022744.605 5036049.364 6425289.592 1121830.137 985607.5998 4436658.267 478092.4901 1885535.094 1559683.743 6050602.783 3149793.258 2970837.103 3577304.374 5344513.908 3094000.447 4696295.948 2226874.14 1877231.777 6448638.69 3514349.94 607839.5322 4043964.251 0 2014155.612 2247755.805 5317433.323 2592843.529 1488483.632 1390146.812 0 0 3042253.62 1981965.25 0 0 2249243.103 2162738.543 2984896.329 2458581.273 2817266.528 3102168.439 2397641.15 2787056.447 0 0 2947657.398 2944028.594 3194743.125 1943957.198 5715963.239 12863625.15 0 3285988.336 1970667.692 2153326.9 2071511.056 1333499.973 2158165.236 2741111.932 2444922.561 1677566.35 2625287.386 2051721.215 1933001.747 1833327.934 2401560.642 2786489.292 2463576.237 1929588.717 1918469.632 2410823.799 2824266.937 2026573.076 1990143.043 0 0 1889491.341 4218180.202 C11560 1-Carbazol-9-yl-3-(35-dimethylpyrazol-1-yl)-propan-2-ol 2M+H Unique NA 639.3414 25.2 4 639.4392_28.9 2121630.831 2614108.005 2563972.044 6974600.38 0 0 1342828.008 2049087.515 3456849.097 2466136.148 2939112.09 3289681.4 4233836.266 2086390.557 3170197.912 1972170.795 2330456.876 2164642.168 2848359.344 2558817.332 2193760.925 2779690.68 1018220.124 4711825.804 0 0 2455438.71 5972719.032 1967468.731 19044946.39 4107796.603 2934267.186 1420394.722 2164427.586 3196892.278 19943569.66 2401792.952 2442675.595 1632959.69 3621422.202 2516828.6 2644402.87 1826810.765 2226144.735 0 0 2753630.796 2194333.36 0 1801623.158 1658183.292 4119577.725 0 0 6652259.192 1504961.871 0 4609740.029 5435970.842 0 3972384.895 4058723.678 0 995657.7389 5308687.441 8050001.46 4648641.799 4382748.156 7059984.287 2344111.28 15542008.95 6624850.409 0 0 3736194.073 6967347.748 5677663.323 2470864.242 4220658.324 3336179.19 5526544.368 3146094.462 8177552.272 4982054.607 5888678.904 3421447.452 0 2313142.42 4349223.107 2419189.855 3273234.075 3616886.105 0 0 8590293.302 2633582.71 2746350.498 2932506.557 2574345.065 3979366.591 0 0 4352033.591 7878157.527 2203318.122 2867154.363 5754297.15 14433802.19 9357672.23 0 2107309.164 2299867.442 0 6694256.763 4960183.421 5228626.381 0 1527964.298 7224336.561 4438126.316 0 0 4869061.24 4901593.709 0 2454538.97 3740545.209 5018646.012 5222159.124 4624585.04 0 2766640.751 8006915.25 9479472.804 2124748.332 0 3263999.105 4381799.745 6147752.114 5811890.762 0 0 3482744.783 0 2211448.963 1744970.377 2428205.567 3593083.489 0 0 2132562.615 813839.2203 1522752.945 1107524.174 1247973.555 883920.8479 10214515.35 24196488.65 2539836.263 1851741.807 901888.3079 1973417.615 0 0 0 1952202.524 3244703.183 1194924.532 0 4031043.907 1702455.892 3544149.334 3590192.556 3885814.247 2536318.598 3622626.347 2564336.485 7281101.387 3665176.708 4519798.742 3487057.345 3833900.869 0 3206526.501 1393356.17 0 0 2091347.803 2954051.045 2788953.949 1058462.015 C20215 Homocapsaicin;Homocapsaicin I 2M+H Unique NA 639.4392 28.9 4 639.4469_26.6 0 0 0 3689957.279 0 0 2207401.055 2970067.248 3347162.531 2810839.061 3224905.952 3886513.907 4960242.808 4612903.337 3602358.887 3093111.7 3103073.59 3382427.446 5303586.72 3232701.193 3904911.867 3274155.869 1131259.16 4657134.935 0 0 2832824.185 5759254.785 2782067.271 36026711.71 4675225.712 2990850.376 1687264.701 4662118.062 4710559.92 33938636.63 4916068.773 2743868.296 3094930.244 3733053.173 3855272.651 2919401.452 2839423.159 3070974.622 0 0 0 0 0 0 0 0 0 0 7441384.555 1961524.172 0 3502416.913 4788307.097 3500898.277 3359192.961 6066665.018 9321535.892 0 3601242.506 20274106.23 10008471.94 2944879.348 6130977.531 627974.2596 14579751.5 15655075.56 0 0 3601633.044 6959777.724 4984870.435 2595298.158 4846521.131 2569753.3 6256635.994 2766120.825 10247720.28 4185265.918 6949710.775 3932219.312 4479020.901 1956715.882 4073585.22 1457407.581 3130376.004 7674126.47 0 0 0 0 0 0 0 0 0 0 3624846.53 5078066.777 0 554649.3471 11400334.22 13467446.24 15684398.7 4339507.808 1709741.33 603642.2163 7596235.864 6392856.136 8792664.352 3901578.713 5307214.809 10819160.81 6256817.158 4952338.329 0 0 2368306.965 3186829.676 5612598.914 1045009.175 1720841.68 3283946 6263647.986 3562847.639 1664273.572 3181525.428 10173678.24 9107938.565 1623022.783 1049634.321 1550794.489 2480393.147 9794830.602 5991021.034 0 0 0 0 0 0 0 0 1081249.135 0 3861770.536 2622459.489 2488755.397 2510501.487 3481366.675 2184955.153 31657930.11 20373560.81 4524084.657 2627750.019 3997596.335 2971628.412 0 14390263.96 19241805.14 3671876.74 4496004.489 0 0 3569221.321 3081331.72 5271072.227 3117075.627 3435064.78 3558983.215 3970985.105 3277838.363 6093657.62 3440342.934 3709572.451 3418783.53 4262296.116 3011151.54 2654325.59 1812830.672 0 0 0 0 0 0 C20780 Ginsenoside F1 M+H Unique NA 639.4469 26.6 3 639.4968_25.3 819083.6131 1909945.8 5930116.06 1823948.882 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2947322.189 4784499.519 1591941.71 2121497.103 2873715.066 2770920.507 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5477841.193 6559180.537 2363867.333 1851049.061 2288247.834 2451571.921 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4150979.521 2620793.801 2122868.055 2632536.835 4833283.096 2390217.206 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2432455.934 2974375.632 2878735.779 2417528.41 C13861 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol M+2Na-H Unique InChIKey=YEJYLHKQOBOSCP-OZKTZCCCSA-N 639.4968 25.3 4 639.589_23.9 0 4347867.383 9858297.032 0 0 0 0 99797.78964 233481.286 174840.9921 300947.9989 469653.3442 210905.0009 886504.7973 360414.3509 214432.2784 464789.7178 379426.1843 278487.0821 135588.333 90538.526 285107.9379 0 136333.9537 0 0 892198.1137 428995.0084 145133.0262 0 290213.4104 248220.8621 0 223250.0448 137028.727 0 232281.6698 217340.7334 229153.2674 377701.8562 0 218033.0497 202887.762 194183.7614 0 0 0 0 2733030.717 0 0 0 1805553.687 2827762.765 263724.1423 190278.067 0 409359.989 50839.11584 66026.64967 802114.0098 454612.3008 356374.4787 0 218948.1507 302335.6116 624085.7394 4218038.241 0 95462.89704 143191.2788 344736.8177 1656622.219 1940462.295 14446.05675 255655.4751 276151.253 1151640.837 228522.2624 0 394925.7453 55659.68069 99626.15516 351155.4027 558578.0816 217561.9756 366295.7967 254088.3135 106786.8607 213702.5704 95682.31481 357921.5727 0 0 0 0 0 0 0 0 0 0 337823.6901 0 549192.6466 624798.8075 675992.3958 212273.0834 248161.466 349484.9216 979109.217 0 187973.5384 407242.521 314137.6238 741013.6568 649602.3063 581219.1732 351631.0459 1281617.697 0 0 616180.2152 1230855.435 460903.5684 598655.5574 229384.3963 143595.2376 1256351.813 294813.164 928350.6918 245809.6033 370944.7634 378423.271 1682550.38 479129.5115 58186.02925 384361.4264 533662.0862 133093.4737 0 0 0 0 0 0 0 0 0 0 0 374094.6884 1475186.812 1560970.403 0 909653.5793 0 0 136531.2455 0 0 0 0 668118.329 516966.1439 111468.3488 642871.0436 0 0 294761.2877 616008.0288 503456.4109 0 291787.4764 1144167.158 559557.1437 0 1110636.66 0 458063.2613 0 322633.7842 0 672866.804 92294.71604 0 0 0 0 0 0 - - - - - 639.589 23.9 4 639.6086_23.4 0 0 0 0 0 0 0 149756.4253 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1943106.758 0 2788996.276 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298444.3565 228413.1872 0 0 271771.8215 346761.4851 530332.8491 0 0 0 0 0 896125.0763 0 326895.8037 0 254658.7043 564079.5739 0 0 368117.4904 0 206691.7141 247709.1243 1050319.42 415139.6294 0 462965.1707 277692.8191 292712.8866 0 1503640.447 348718.0796 0 243938.3135 0 426857.1309 414863.1188 0 0 0 0 0 0 0 0 0 0 4900148.384 560850.931 0 0 0 760932.2237 0 809910.1799 0 2027328.115 0 0 530157.1854 314386.3482 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230961.083 0 0 0 0 0 0 0 0 0 0 0 196225.0276 81253.37884 0 0 521941.2787 111265.5372 129164.3121 135800.2891 536028.17 0 182376.8972 679384.5897 151139.4313 286689.697 97311.29083 123933.1277 386979.2104 484882.7732 0 0 99074.63933 177033.3792 239983.3456 288271.9023 123888.9818 132945.5215 890078.2066 153280.8179 804528.4463 165542.5979 512508.5663 361985.1755 234184.2751 107359.7658 80526.31883 150924.2979 101161.3098 56508.67492 0 0 0 0 0 0 0 0 0 0 583802.1959 0 0 47724.42862 929917.9567 362017.9965 479946.5875 291536.681 103214.2886 132629.845 216005.4646 199771.8194 193723.366 353664.2274 111295.1073 36213.78111 241766.0346 74145.17747 0 0 320958.6098 238347.0388 0 139940.0301 138005.3747 153848.8177 418523.1895 71880.00779 276795.8727 500778.3318 151036.4728 1162331.928 248423.4754 86335.12099 276887.635 376099.4756 191847.7613 130921.4091 0 0 0 0 0 0 0 0 0 0 149598.138 138603.4091 105939.037 141032.8598 155362.8353 167674.4022 0 0 0 154000.9019 144883.5937 127487.2595 0 1026353.581 87862.38399 314917.1553 253494.3479 0 0 0 283129.2929 275653.6911 119728.3858 611482.7523 216651.9115 149382.2502 258015.9409 516953.4304 225965.929 532555.926 163704.7098 226298.4429 198975.9338 0 138628.5485 0 0 0 0 0 0 - - - - - 640.0159 23.5 4 640.0497_23.7 0 0 0 0 0 0 0 395398.1212 340356.6957 136716.8519 217572.9066 194745.188 447347.4107 0 0 916378.9225 0 135030.1556 122161.1942 126161.3027 202732.6206 0 0 154303.6739 0 0 394799.6432 0 79330.40436 0 431491.6791 251433.2708 0 343431.9731 227426.7193 0 282840.297 250365.8447 0 206113.0376 0 201387.0287 180300.6562 128887.749 0 0 0 0 0 0 0 0 0 0 425875.44 0 0 0 513448.1456 284572.3755 154243.8881 393848.7931 572178.2575 0 75261.66707 547092.4159 474677.8129 379766.714 245292.977 296043.5789 928261.6166 777258.0745 0 0 0 137349.9862 447285.8652 0 323525.9527 0 0 0 843937.0759 333180.0211 322231.7583 702002.4636 663321.1216 0 434490.3253 397099.8287 394722.9126 0 0 0 0 0 0 0 0 0 0 0 0 232079.1344 0 154570.5309 1914827.135 653129.3813 594926.0083 243003.9128 313099.6549 0 125940.7271 0 185576.1059 187846.2636 371449.8912 397477.0502 407516.0261 208326.4004 0 0 145584.8456 465306.5461 327128.4757 353600.8473 329394.0106 552434.8719 170649.3923 102483.8532 136940.5373 577491.9509 531445.5143 710538.3413 315919.2164 522220.5094 0 607598.2107 327609.9596 650698.4918 0 0 0 0 0 0 0 0 0 0 201803.9207 294635.3558 166696.8833 159730.4843 370476.2772 162711.5385 0 267418.9295 389969.9368 165941.3697 212551.8381 266005.4913 0 247396.3249 243063.9735 372970.2407 444964.1929 0 0 219918.7361 333891.9523 747980.0174 267402.4867 0 254869.4604 300810.5796 372796.4171 643983.9367 246513.4332 296184.3936 198753.8923 308207.9074 370507.2409 136493.6372 126869.7011 0 0 0 0 0 0 C03246 ADPribose 2-phosphate M+H Unique InChIKey=OCOLIMYIUOUURJ-ZQSHOCFMSA-N 640.0497 23.7 3 640.1096_24.4 0 0 0 0 0 0 0 0 0 94388.85167 818860.0684 0 3076294.418 0 440601.518 0 429331.2088 217402.204 126437.7465 0 0 822768.0021 0 578462.3086 0 0 0 959545.3046 395820.9786 3981789.699 461031.2348 299422.8976 0 664565.5585 0 2904291.394 420351.3162 501408.951 0 121703.868 654772.0148 0 166318.6915 0 0 0 0 0 0 0 0 0 0 0 1372006.313 1453975.586 0 505221.1714 1859204.394 0 2044888.966 103401.0829 0 0 0 200964.1992 897980.1373 322437.6311 210838.4137 0 1011459.23 731345.8853 0 0 455425.758 77475.83251 738987.6713 0 2044451.85 0 0 0 0 0 0 262904.5831 1787470.101 0 114954.7139 0 0 0 0 0 0 0 0 0 0 0 0 0 67089.32476 271995.1119 0 0 1647956.446 2028346.138 3599795.75 1302910.278 166130.2241 0 714916.0141 0 950714.0085 0 0 0 1003890.005 0 0 0 151170.8513 0 0 0 394264.7415 0 2202491.439 0 184631.999 0 705173.8926 2231861.158 288679.9961 684905.5138 0 0 70045.73591 0 0 0 0 0 0 0 0 0 0 0 890265.3764 247877.6601 186987.03 0 0 212347.5006 0 3160583.132 628790.1641 0 0 158539.5038 0 188610.3049 463740.3115 0 509176.6216 0 0 0 228139.2412 2332937.65 329706.7993 0 504547.9423 0 0 2538582.17 0 556392.654 686883.4785 671533.2029 329541.3642 0 0 0 0 0 0 0 0 - - - - - 640.1096 24.4 4 640.144_78.4 0 0 0 0 504615.1838 0 222782.6769 390681.4959 400015.4024 698330.7502 710747.0621 927300.8349 471780.3551 419812.3675 408097.2095 951576.5158 558646.5593 251455.8357 619573.8867 665482.0183 588755.8295 1334690.863 522588.3856 568765.311 537056.0905 0 544962.0639 655669.1354 1047833.329 0 768523.0136 455567.1259 608232.2048 1042134.41 864056.5919 0 706804.8435 754677.4055 578584.7366 580965.1703 622699.3646 1439254.933 949602.5441 1006155.565 570851.8708 0 0 0 0 0 0 0 0 0 513903.807 161407.1134 517371.3371 473064.6974 335917.5642 929192.372 604785.8111 724291.2552 955969.6848 853594.1034 529476.71 411505.5053 165148.9393 1272040.789 760789.1363 734462.5114 622278.7854 245716.7559 0 0 774330.0187 1086699.368 500426.5414 571291.553 395187.7899 793771.9812 1061119.621 578602.9437 879892.2246 1315166.387 519302.149 1558397.053 522386.7388 579745.1549 438195.6549 966870.0559 257005.0244 717602.8136 480333.5392 0 0 0 0 0 0 0 0 0 897169.081 115561.5135 978748.7153 424104.5305 788536.5621 319530.1314 422996.5994 1003019.72 1264619.04 368212.6069 793455.344 805094.023 373762.6518 358086.2165 390959.6873 495259.3893 741699.2531 791845.3946 0 0 1171701.19 968116.1508 1003273.223 1087913.59 624389.4645 722118.8776 1716061.48 1519766.511 765368.9168 667807.3973 734955.6681 353922.5399 1388706.076 389946.9235 517875.147 689701.7115 613021.3269 337206.7439 233997.5186 196476.2229 0 0 0 0 0 0 0 0 414092.7907 488417.7434 200249.3254 719239.6281 493593.506 795541.9434 842836.104 671177.0795 565128.3779 629555.9624 827723.4682 1275823.042 734059.7457 640509.4117 650908.2827 587884.484 290004.1605 0 0 601817.6985 668045.0238 1206349.368 197834.9949 632996.5192 1043771.676 1607071.248 663702.7873 536766.1758 1532180.559 679316.0213 942945.7815 583585.3713 860391.4176 535988.1377 1139581.638 311021.7435 239625.5915 361906.3387 0 0 458820.9335 C10237 Proanthocyanidin A2;Epicatechin-(2beta-74beta-8)-epicatechin M+ACN+Na Unique InChIKey=DWMJRBXZWVVPDB-MAMLVCIKNA-N 640.144 78.4 4 640.1501_81 1560070.434 0 0 0 1263035.967 1721574.923 0 571302.9623 791718.5904 1603350.518 4648955.04 3235489.42 1138050.506 1046641.806 726929.7818 2291965.628 860072.4369 0 1956136.242 1485351.401 1657870.161 2853984.349 1050937.212 894264.9041 1182667.58 1511591.775 1342801.164 1161560.779 2945394.664 2931484.96 1324474.528 1208853.448 1903084.603 2157169.248 1455035.256 1427368.059 1497168.512 1327163.447 2618680.953 1064537.65 1839289.807 3384450.265 2867816.938 2553550.579 1285303.524 2043444.542 0 0 0 0 0 0 774753.6984 787170.2116 1232483.947 599451.4555 1344626.049 1377531.874 878501.5983 1602121.429 1267212.376 1448509.588 2170701.936 1639017.457 1414846.612 1152639.916 451189.1532 1719999.019 1469229.55 1897651.35 1350903.108 740895.7821 745085.8393 711664.9812 1762600.063 1821691.369 1377906.354 1341947.021 995259.0214 1723194.392 1929355.428 1355143.621 1892033.482 2788957.342 1259604.812 5049456.997 1434171.854 1286931.429 1190186.615 4404572.826 818105.3426 1507721.462 4326388.567 3592012.65 0 0 0 0 0 0 327114.7213 365301.4111 1455740.288 608606.8964 3479471.504 634152.4823 1956078.055 584839.2007 1076605.458 426954.2933 2693155.039 1211906.298 1873762.751 1792973.152 1248945.036 1057031.177 813447.2734 1546283.624 2406194.531 1570586.121 293302.9776 308426.0624 2194073.304 1182159.602 2420257.808 2738952.065 1909710.202 1351695.759 2052895.248 2667572.028 2984000.113 1943040.659 2670296.401 876012.7103 4450714.086 1693671.18 1727535.389 3537912.081 2271059.484 926576.776 1653171.449 1399185.68 0 0 0 0 0 0 212837.4742 216875.2705 1404559.491 588029.7057 974773.0655 857802.891 1759999.93 2344205.443 1713892.037 1533785.592 1229856.492 1785236.579 2318671.043 4264989.97 1681237.55 1392693.429 1744428.47 978127.4731 715141.9771 269939.305 199955.6253 1297525.214 2462593.381 2430522.563 496805.7641 2569969.916 3138991.58 4738398.905 2333609.256 1333886.789 4162343.211 1108360.346 2421549.213 1866492.792 2111425.671 1716863.623 3241377.631 1865360.666 426288.8383 0 0 0 1086139.509 - - - - - 640.1501 81 4 640.1578_23.4 0 0 0 0 0 0 0 0 0 0 0 0 197746.5425 240988.6545 0 0 0 98705.56153 176992.3806 151042.444 0 213672.228 0 0 0 0 0 206965.4994 0 0 0 1398555.466 0 0 153023.2899 0 88849.34046 0 0 0 125559.7687 131076.8061 79324.57567 0 0 0 0 0 0 0 0 0 0 0 54763.805 186224.5522 0 101131.3285 0 0 311901.0468 0 0 44850.12574 0 219013.2467 84714.06829 0 443703.8685 0 461713.4646 264234.6587 0 0 110496.0222 103203.911 290503.5711 0 758770.427 0 0 229974.4422 171108.2396 0 191858.366 0 138401.7078 0 0 0 0 180428.2646 0 0 0 0 0 0 0 0 0 0 0 394165.2837 0 0 69844.21491 483824.9112 0 924820.8492 0 0 388742.8065 72508.64297 90382.73473 0 0 306606.8474 0 0 0 0 0 0 0 0 151228.1846 0 0 0 197082.1685 374429.3389 0 231122.2692 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148366.5244 186636.8742 90548.10078 98057.51263 0 0 0 0 0 103082.5518 0 175334.5294 0 112986.5453 186821.7289 0 86076.69521 0 0 0 179448.1666 0 0 142445.4362 184777.0065 327588.8898 0 157810.3973 392274.6964 0 0 175002.8144 205405.2087 0 0 0 0 0 0 0 0 - - - - - 640.1578 23.4 4 640.2396_78.8 0 0 0 0 0 0 0 0 268983.6411 152133.2561 1234276.692 251589.4222 365764.1438 0 22153.97433 480831.3704 996667.0463 0 729185.1469 299572.1209 46903.58262 96436.68476 1812668.081 276858.0536 0 0 217357.5962 376325.7 284048.8294 0 248627.4906 41080.82069 717923.6595 225535.6826 43103.95549 1542457.56 283673.3107 317415.1847 380927.8409 151186.8675 560266.1679 501670.8069 361087.3805 161477.8947 2006846.433 0 0 0 0 0 0 0 0 0 0 0 326234.4123 0 0 389322.7304 118761.7229 1417606.938 296137.8809 1224323.532 248734.7334 0 0 296360.2424 1458144.211 462235.0998 170411.6621 0 0 0 185442.845 574941.2119 116303.0764 143950.7841 122174.4454 162025.7004 202447.3795 0 510724.7152 419582.1182 879983.3442 672552.9347 1625297.433 451483.4507 186175.2713 219789.8695 0 287808.0078 0 0 0 0 0 0 0 0 0 0 389556.9051 0 411748.7366 0 150115.1531 0 89337.1832 0 498997.3206 8616.046399 1154185.262 585518.9599 593103.736 0 40152.77347 1220370.318 1804011.284 117157.1284 0 0 199058.6818 188816.6034 450657.3181 507286.8724 285452.6011 191232.0319 581609.2746 680767.2443 1969881.733 116304.4491 623404.7895 0 539610.599 11076.30916 1773652.823 334814.3629 232372.4031 0 0 0 0 0 0 0 0 0 0 0 0 0 1059819.034 0 226708.7128 1391958.058 258065.2125 474310.9684 195183.8281 381887.0098 723394.2995 511622.5962 0 207184.6024 488356.2398 430939.6178 89725.9773 0 0 212285.3323 253889.442 937062.2499 344036.1935 231918.8485 533246.0849 405187.5777 214102.1088 191294.4012 348854.1436 246632.3145 620196.1936 726613.3936 185278.1556 201231.4343 451571.6839 0 0 0 0 0 0 C18684 Landomycin D M+ACN+H Unique NA 640.2396 78.8 4 640.2497_23.6 0 0 0 0 0 67474.16984 91623.18757 195015.3357 167846.5501 192673.8645 121159.5609 275953.6308 340520.0874 190093.6731 161219.0244 0 259777.719 0 191422.7863 256507.1691 212318.9799 134283.5049 0 221674.7957 0 0 0 284185.9096 144737.2656 0 1169287.618 215285.7804 0 154957.1308 172126.3114 0 146066.7983 88364.90935 114298.7692 152751.8014 420264.0476 0 174226.3354 517874.2596 0 0 0 0 1045692.676 0 0 0 0 0 98483.40274 0 0 325464.385 452269.5769 0 315344.7402 230506.721 781903.4033 547009.3718 563859.3478 659206.2427 304702.4241 226163.2908 1386877.643 295480.0137 392693.6427 286866.1343 0 0 112679.5969 314020.7113 178299.3421 365844.941 148041.6506 286703.0007 0 336154.9972 619074.6799 0 273415.4889 0 358586.9302 0 379024.4127 306815.6472 89365.09726 0 0 0 0 0 0 0 0 0 0 0 290447.12 291462.0579 0 90397.38496 128030.6156 516015.7349 467299.4031 321530.5587 1117474.006 165644.959 269041.3914 327580.0074 177746.2603 67202.68025 145267.2177 257815.0898 222961.563 327685.6049 0 0 163918.9979 322707.4127 0 218890.479 221120.7325 256628.7921 446598.173 0 181030.2566 139732.8787 286383.591 809410.5662 0 286530.9124 143382.9463 121397.0324 261684.079 141172.0953 0 0 0 0 0 0 0 0 0 0 0 115732.9083 0 677328.1289 419937.5302 365537.8124 0 0 222015.6367 0 203158.76 0 0 144237.4298 821338.7118 610685.5422 494562.8827 0 0 187182.6526 228284.8112 799070.0351 193757.8827 0 0 353568.9515 507967.1609 516385.4552 562463.0219 262779.051 748859.5948 398203.7299 277890.8315 445005.8955 0 0 0 0 0 0 0 C11282;C12426;C18149 Azidopine;Rhodomycin D;Tributyltin oxide;TBTO M+2ACN+H;M+2ACN+H;M+ACN+H Multiple NA;NA;NA 640.2497 23.6 4;4;4 640.2794_23.9 0 0 0 0 0 0 0 0 0 0 0 0 323084.0345 0 0 276219.1744 0 197299.5527 373571.2502 0 0 1078156.347 0 0 0 0 0 144620.8222 0 2444452.962 0 554973.0925 0 0 0 0 0 151623.5005 0 59315.69436 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1464625.227 0 0 339406.5327 0 2014651.951 0 0 0 0 1118386.373 163864.7525 342216.8146 0 0 301659.4872 1856510.591 0 0 0 0 0 0 0 0 210666.4161 107726.8916 0 2988177.138 0 173722.9643 0 0 0 744976.5001 0 150373.1952 484978.0338 0 0 0 0 0 0 3621234.605 0 0 0 289113.3653 389763.0837 0 224349.9902 248817.6213 157563.9238 249016.5894 436223.3577 0 694484.9223 944257.3307 0 396550.714 333693.4357 318750.8369 0 268797.4152 0 0 0 140512.0203 379312.1076 0 0 263576.6969 0 0 2035502.075 268371.4658 233490.7141 0 0 0 0 0 0 312009.5416 288238.7534 0 0 0 0 0 0 0 0 0 0 720014.3186 0 0 0 0 0 0 1674471.087 244827.3553 0 656258.6501 0 0 717969.1193 0 694074.913 239580.7356 0 0 620648.688 0 0 538095.3234 139741.762 0 327718.7239 1286602.521 450046.6451 1904981.598 0 172785.0919 0 1592042.069 0 0 0 0 0 0 0 0 C14724 Demethyl-desacetyl-rifamycin S M+H Unique NA 640.2794 23.9 3 640.2998_25.5 0 0 604540.1059 623769.9576 0 0 0 203930.9756 0 0 0 0 0 0 193791.0605 0 876953.1781 0 703640.7297 0 0 0 0 1453477.555 0 0 0 583471.1879 0 0 0 0 0 811827.3187 265964.6375 0 755232.9551 0 0 0 0 0 0 0 0 0 1547876.34 1034690.995 0 0 0 0 0 0 78581.10073 667736.5934 0 274044.2364 96320.28711 0 0 0 324577.0522 0 93070.77455 296909.1811 1066687.543 140431.6888 202877.9412 440310.2659 1685482.674 244154.0044 0 0 221995.7675 516403.2174 330219.5206 457420.057 200270.2119 1077466.516 265036.7344 623673.4001 0 141684.5093 377001.3374 0 224997.5219 145246.5554 165235.565 137369.4874 123206.526 146661.4635 0 0 1463391.803 2754493.65 127256.9243 0 0 3297659.908 0 0 141703.3189 404362.8838 0 296228.6899 259331.1013 1017759.428 337457.6962 0 0 509568.259 0 0 1163104.355 256744.2852 240759.1984 0 172962.8804 1011987.752 0 0 115852.7594 231008.3405 297279.2577 265481.2111 229831.6963 397823.6975 0 0 0 136633.2494 266067.3841 0 315593.8912 223530.1312 116205.2 298568.6747 191383.1233 476139.6116 0 0 0 0 2376104.98 632677.3269 146764.5136 0 0 0 319303.6502 741716.2877 213324.3839 237890.1546 361587.1839 1382843.979 0 0 408239.4087 137312.4812 245617.5381 321150.4906 0 0 0 416279.8842 211429.8499 0 0 110157.6608 319203.9842 262936.5115 134595.1996 281917.0875 0 152379.0291 229328.6979 379726.1363 540403.8915 0 609753.9053 361348.0862 134438.4019 136641.2461 0 0 0 0 0 533261.9196 0 C05346 Allosamidine M+NH4 Unique NA 640.2998 25.5 4 640.3131_24.7 0 0 0 0 626466.6298 0 0 231067.3051 82811.87322 157306.5295 481539.6403 415087.6161 279483.8989 684862.0983 0 396275.8548 0 728026.4027 0 256383.9791 768787.5111 0 559729.3397 0 0 0 0 0 277669.9131 0 466383.0188 689747.7872 300768.6444 587339.0085 0 0 0 208473.9021 643403.6165 93721.76766 0 0 0 0 0 0 0 0 0 0 0 0 55350.59735 0 688520.1049 0 92212.16667 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203087.34 0 0 0 0 0 0 1075139.031 0 0 0 0 0 0 68026.01063 0 532455.94 233206.4052 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280754.6539 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1271577.453 410673.9331 184912.0804 478525.7443 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1029950.729 0 0 771068.475 0 1037509.865 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27310.82942 0 0 88074.01205 0 0 0 0 0 197003.623 C12246;C14721 Protorifamycin I;34a-Deoxy-rifamycin W M+H;M+H Multiple NA;NA 640.3131 24.7 3;3 640.3414_24.6 438912.4913 0 0 0 205688.7401 60161.00365 201740.0799 306093.5755 378407.8677 385388.7448 260275.5608 268432.5978 294392.8425 204702.4396 113644.2883 316689.7349 168907.2021 151850.2904 269478.7264 202403.7232 541274.7112 269883.6906 443750.9661 53325.72 51065.04461 51818.25724 232066.7446 183471.3881 183515.3082 0 257162.0744 302967.9851 238082.7626 288821.2131 183246.9459 0 553080.5758 0 15890.74068 126498.7023 0 0 42970.60246 160880.1964 61915.73318 112707.4412 0 0 0 0 0 0 88784.23367 166859.2522 168802.4487 396484.9051 259316.4174 212077.07 480342.1128 0 212828.8013 121328.1019 170491.5076 224987.7993 104758.8578 0 1094676.166 662081.9471 0 795027.5654 50289.04801 0 89026.35435 69834.72968 174870.5984 0 0 0 178778.355 215951.0009 0 0 0 0 2339239.452 0 0 220456.4929 330470.5231 2863077.34 15930.83246 0 67137.57649 109317.3137 0 0 0 0 0 0 82849.8253 63130.61414 107562.626 181775.4782 0 0 109711.9866 0 0 494960.5545 0 82279.42849 0 0 0 286982.8634 0 0 53498.43054 0 83588.5105 81516.70209 1385061.876 53127.34302 163820.193 243631.3484 252426.7432 381257.7077 1396650.315 0 49681.11481 248325.3923 0 0 1258884.749 0 20387.3026 773770.595 0 1405659.948 45320.73943 33264.07855 0 0 0 0 0 0 268354.6119 222363.067 185544.9074 240927.5534 182871.4748 206483.4978 729757.7854 175709.8225 0 0 164821.9559 168375.4149 199310.8498 0 0 0 0 298152.1092 0 156084.6131 154187.7246 0 0 2523948.135 143915.0089 0 0 0 0 0 0 273191.2746 0 0 0 548358.8685 178861.6924 169598.1419 156875.0851 0 0 0 374572.5516 C19984;C19987 Cerberin;2-Acetylneriifolin;Oleandrin M+ACN+Na;M+ACN+Na Multiple NA;NA 640.3414 24.6 4;4 640.4069_50.1 3192483.97 3880370.204 1395038.748 1444961.317 0 971583.7302 0 0 0 0 0 0 0 0 1209231.01 0 0 0 0 0 0 0 0 0 0 1207789.586 1060230.19 0 0 0 0 0 0 0 0 0 0 0 0 764627.4747 0 855234.005 0 0 0 0 1448164.81 1172060.597 2951919.364 2903122.698 1548293.492 1559078.836 810235.5678 0 0 2761122.817 0 0 0 0 0 0 1967564.919 0 0 0 0 0 0 831910.8119 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 445289.8716 0 0 0 1306563.806 944332.5419 1248941.436 2866091.587 2383092.887 1669927.262 805904.1026 761879.5591 0 0 0 0 0 0 434755.6452 0 0 0 2523392.671 0 0 0 0 0 0 0 811087.0163 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1915751.453 3299020.806 6991702.164 0 0 0 540942.0274 495756.3909 1251090.671 744539.0064 678247.8433 546702.2799 319783.4628 946434.1554 0 0 0 0 0 0 0 0 0 261491.7787 0 0 5783699.703 6252960.161 10645310.3 818070.4905 0 527243.4466 333416.2246 0 0 0 0 0 0 0 0 0 0 0 0 0 0 510985.9487 0 348019.9053 602876.0773 2493510.123 701790.116 784421.454 1342737.218 - - - - - 640.4069 50.1 4 640.4504_27 0 0 0 0 0 0 1929433.491 2533114.668 2400817.336 2079374.523 2517380.31 2956879.544 4409520.708 3051938.777 2973536.672 2830034.356 2241473.144 2744373.852 3430977.646 3265776.933 2425724.752 3068805.626 0 3820198.594 0 0 2505262.598 5407154.542 0 10467164.23 3934371.64 2560920.067 0 2261508.545 2941566.99 0 3546479.611 2229249.981 1911257.218 2554841.421 3304498.435 2432433.742 1895303.983 3485626.98 0 0 0 0 0 0 0 0 0 0 3480837.855 1942580.035 0 2699853.998 3212758.924 2827246.4 2881891.817 2126538.367 3872393.7 1548210.921 2540456.265 4693551.361 3262911.359 2359725.573 3808425.895 1005616.797 6773910.187 3868849.992 0 0 2654759.717 4178843.778 5132271.998 2099251.015 3676093.195 933537.3031 3618490.67 3270111.273 4823979.62 3012087.579 3816272.944 4114210.624 3539263.762 1936453.144 2996017.95 3056744.186 3680036.54 2757944.552 0 0 0 0 0 0 0 0 0 0 1784163.667 4013949.51 1771450.44 2441602.956 3551296.752 6229347.61 7355693.016 4179034.943 3079667.355 2016356.064 4630285.759 3593683.353 0 3350954.278 4139322.964 5696703.173 4200234.656 2460255.912 0 0 3015181.453 3133688.244 3009058.223 2040399.379 2802051.259 3156079.864 2890323.612 2168494.604 2635496.688 2096419.352 4673923.862 4818521.709 1780999.835 2822073.775 2078432.128 2703210.544 3077911.179 3405259.566 0 0 0 0 0 2743586.138 0 0 695171.2717 0 3513919.727 2525897.47 1981183.543 2395282.915 3262841.25 1791565.517 7429484.808 0 4007996.568 2196899.027 3286132.477 2387644.958 0 4138839.879 5222819.485 3575213.622 4721521.861 0 0 3832024.537 2460034.177 4530581.526 2909396.869 2888239.918 3080349.538 4281206.878 2576011.461 6139169.761 3134595.974 3058178.148 3751224.17 3733955.814 2515289.066 1722523.061 1405136.53 0 0 0 0 0 0 C20785 Eleutheroside A;Sitogluside;beta-Sitosterol D-glucoside M+ACN+Na Unique NA 640.4504 27 4 640.5115_57.2 0 1205787.176 3046376.231 0 0 1236544.437 156236.413 0 0 0 0 0 0 0 0 0 80508.2289 0 0 0 0 278128.6231 883374.4745 0 0 0 1852350.944 0 138174.5454 0 0 0 1351374.134 260963.0767 0 0 0 0 69861.92519 0 0 180786.1519 251409.7869 0 1977508.253 832201.507 0 0 1743893.592 1775395.159 2964613.788 3485737.509 0 145464.3882 0 292056.2323 0 0 1458038.495 0 550416.9569 219431.1036 306009.2221 0 173695.3882 0 594528.4857 375280.3841 0 320774 0 1970781.877 206402.5147 406127.7223 0 0 193431.9106 0 0 0 0 342406.6275 0 737367.7935 0 0 1038331.22 0 703316.6389 0 0 0 545356.0989 0 714184.2235 868984.5883 1797977.517 1223597.63 618761.2402 0 284201.2381 562364.5116 0 251949.707 0 323615.0719 0 0 0 0 343079.7828 0 0 0 0 0 0 4575759.969 0 0 266709.2659 340291.0454 0 0 0 0 0 0 777856.3337 443309.5544 444831.8282 376415.3285 0 0 0 0 0 3215378.143 0 0 2802966.29 0 3219551.713 651341.5611 1352990.012 899695.6478 388788.2929 465509.7916 113218.763 87432.1215 0 0 114223.9236 603323.0377 0 0 0 0 3373725.971 111149.3994 0 241687.3117 0 0 0 98440.88613 0 242599.9885 134935.8001 0 0 0 1522549.924 0 0 2892261.245 0 975700.7975 0 0 0 0 0 1254071.241 0 0 1923022.899 2272527.415 911033.5457 863480.4251 0 C08467;C08470;C08545 Asimicin;Bullatacin;Bullatacinone;Squamocin M+NH4;M+NH4;M+NH4 Multiple NA;NA;NA 640.5115 57.2 4;4;4 640.5836_24 0 13155093.14 0 0 0 0 0 0 0 0 0 0 44359.29552 0 0 155406.455 0 0 0 119461.734 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 462298.3371 0 0 0 0 0 0 0 0 0 14965599.59 15312269.41 0 0 0 0 662042.3617 408531.4442 0 798695.8463 0 0 0 192489.9293 0 0 0 305861.0246 0 55843.76153 660994.1818 169306.8391 513369.3009 169044.6896 0 0 0 93783.31911 93001.05157 0 79709.19302 0 0 0 297092.1859 0 100722.9646 209402.9632 135350.3236 979487.4493 370852.7818 0 199376.894 5129486.153 0 0 0 0 17368248.71 19899358.12 0 0 777278.7682 955906.1324 0 440476.9013 758762.7248 704890.8478 279548.0316 320615.3457 837690.5314 568513.6935 459839.0245 1627139.782 685045.2145 0 0 0 572585.0264 0 0 311609.936 494098.3125 600873.5311 0 3827374.435 289145.2678 312365.1209 421710.8971 0 0 211176.4022 0 800622.8442 518130.4122 854475.0274 0 477915.4901 0 892290.3249 0 239340.179 401731.9513 0 0 0 16469232.5 15701937.81 0 0 0 0 140104.9895 261973.8091 147302.122 361700.7872 216692.6455 0 0 0 0 294624.9913 0 0 0 0 0 363263.0295 0 0 0 0 366593.3339 0 243379.4269 0 196262.1912 295229.9227 0 707628.4815 0 0 0 162789.3204 0 327727.9829 0 0 0 0 0 15121470.93 0 - - - - - 640.5836 24 4 640.603_54.6 0 3602286.876 1159866.309 1324083.166 0 0 0 2558928.801 1719676.587 0 444980.4054 0 0 2013101.7 0 0 0 0 1657369.16 566058.8879 0 0 0 0 0 0 3763534.76 0 0 0 0 977578.4319 0 0 0 0 59378.54991 561431.6006 898092.167 0 0 0 0 0 0 0 1989815.154 2349903.565 2809657.226 4087070.488 2215850.442 2154826.901 0 217830.1311 2621729.574 1371208.051 0 1487919.173 0 0 0 1939290.499 0 0 0 1125952.015 2345020.116 2198283.7 421715.7671 2159547.676 1538214.265 922068.5883 162772.2815 208106.1223 0 3256957.582 1679733.302 0 1476731.499 0 645521.535 794456.3021 0 0 885963.9937 1303035.771 1034334.212 2008012.045 2835194.859 0 619624.1115 0 0 0 1824779.202 2003277.828 3226997.839 3320829.509 1911458.006 1963645.443 0 0 0 1115098.445 2728666.96 780153.1918 2106766.677 1086528.488 0 0 1584811.678 796784.5916 2313351.287 0 2322914.637 0 1267389.957 0 0 0 124547.0927 0 0 3283876.562 0 2390912.636 1506089.986 0 0 0 2131228.251 0 3352382.771 0 0 2646335.755 0 0 0 0 0 0 1646692.282 1787800.5 3448187.457 2615361.103 1487100.23 1635474.319 489307.1134 378270.103 2322891.822 1504951.134 2059469.136 4123538.08 2133121.284 0 0 0 1032752.295 692000.7647 0 566292.7394 0 0 0 1517453.348 1523570.935 3420220.994 409197.7089 648774.0913 856067.1964 0 678108.0664 648181.0362 2608857.702 413945.5629 1335924.146 401167.4368 0 0 2880746.032 824729.2029 0 2517217.171 0 0 1687440.501 2260909.098 2461589.72 2879087.689 0 - - - - - 640.603 54.6 4 640.6151_24.6 0 0 0 0 0 0 166378.4972 144224.8669 264421.7488 0 163982.5027 346993.3544 227528.1677 400749.9395 368336.2679 196440.0648 257455.9205 288295.4035 252611.9338 181385.705 0 157431.9105 0 262641.8992 0 0 191785.6182 409191.9248 605089.0744 0 459770.7793 199768.8496 0 247963.0783 221966.4637 0 158775.2776 230295.0419 168474.806 425763.9093 219602.5251 150143.9386 0 184985.1015 0 0 0 0 0 0 0 0 0 0 365750.3712 0 0 0 715153.8439 705957.417 828482.3907 281628.4451 980606.8449 0 0 1226994.675 1244835.366 959438.9975 246146.8695 0 863494.1547 1289598.42 0 0 355012.2062 132852.0736 615683.3891 295386.6347 0 0 1043385.419 0 650051.8623 952252.0952 324924.0136 757122.3296 1129371.066 0 110149.2383 0 329889.4362 0 0 0 1734749.631 0 0 0 1092707.855 0 0 0 237106.1644 931418.7624 0 0 465955.1399 2120313.447 789511.3235 757342.2203 0 315075.7933 419602.2465 127663.3593 596872.4266 1596753.091 0 616662.3272 768852.7757 555303.5412 0 0 0 0 0 0 0 947205.8206 247718.9122 598090.4392 0 0 565522.0611 618357.0022 0 0 0 0 865698.7959 497530.3778 0 0 1414882.278 1649324.466 0 0 675199.5015 669315.4947 0 0 160412.0406 129765.5619 156954.3669 107918.2667 268594.5944 71886.92188 0 0 709627.9238 166292.9763 355935.3605 183850.1547 0 462454.1121 537625.0951 145523.8106 247643.693 0 0 1107778.512 233749.0474 515182.0106 379911.0942 339433.1881 139551.465 383727.9035 175399.629 535821.1072 0 483866.0367 326343.8878 466326.5622 328806.7126 0 0 0 0 0 0 0 0 - - - - - 640.6151 24.6 4 640.647_64.7 0 0 0 0 987287.7902 660054.4628 0 444097.7494 560580.2111 1069031.899 1907840.503 700929.7534 1606451.734 0 0 966732.2163 680223.8864 0 0 620279.5689 956449.1702 2153741.966 0 1597437.987 749375.1266 943114.1411 0 719585.12 1661929.33 3050558.878 1156271.113 1486986.064 1213123.194 766771.9144 4426550.449 556489.3243 1327870.711 2038439.397 0 0 1639917.349 2601126.082 1806962.841 2278584.005 740821.9689 791171.9996 0 0 0 0 0 0 0 1411687.728 420950.3149 39210.35723 3442575.671 361879.636 218409.4161 1171729.777 643807.8764 1468954.922 2025985.798 893933.1345 1063576.913 167220.922 56454.36382 2977517.555 1597116.426 1645541.467 0 247762.6355 1508240.889 2172544.027 1516227.716 1717070.481 493843.6943 234081.6627 0 1438459.85 1325377.697 370076.4562 2690048.943 4202537.433 1653713.249 1565265.257 1112666.184 908555.6514 630905.9334 2294380.226 0 809303.7585 362888.9733 0 0 0 0 0 0 0 1196784.136 654875.1685 1102195.72 431046.9006 1166464.001 284372.6153 2032427.358 1457586.481 454343.4601 400240.6492 2920086.818 656369.238 776932.5118 699852.0419 445596.7346 1190377.913 638320.8173 690388.5669 674549.671 1037407.414 712486.92 3066577.322 2035508.682 771731.2244 3407655.094 958267.5509 835943.8532 851948.9295 2920912.284 1338514.688 1354277.483 687883.6969 1478250.041 480566.0349 4870238.522 1004451.431 613323.1102 1399601.988 1105570.319 574839.1746 301395.481 672101.4886 0 0 0 0 0 0 684988.7921 1498299.553 109285.8915 220892.7821 181929.6779 54350.94065 806036.5011 1951114.145 825983.135 617759.4648 1056531.041 2320566.167 2973013.465 2275474.05 967013.5163 1123726.816 682624.8593 1402749.168 264070.2045 1227719.041 383303.7218 1095418.03 716684.8768 1139817.651 389608.4226 1674119.263 848975.9458 5569035.676 502956.3408 946000.9535 2519158.73 1335458.017 1766034.585 324400.0419 1398073.186 834626.1378 1390488.345 1568780.88 815751.6464 0 0 0 240425.285 - - - - - 640.647 64.7 4 640.7256_24.4 0 0 0 0 0 373177.5076 0 0 0 0 0 0 0 0 1272578.217 160202.1233 0 0 0 0 0 0 0 117726.3893 1939286.187 0 160004.425 0 0 0 0 914276.0147 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1642883.955 0 0 0 0 0 0 0 0 0 0 391894.1914 0 0 0 0 1630457.002 0 0 0 0 0 167828.9483 0 0 0 180857.7161 0 479743.8784 0 264786.6309 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224910.0515 470553.5525 0 0 558760.1266 0 1962611.221 0 0 441268.8425 0 1845003.451 0 185141.1286 0 0 0 0 0 0 898328.4559 1292261.27 0 0 242197.2298 0 365378.8913 0 146542.3728 251747.2339 0 150033.128 0 0 0 339573.8189 0 0 0 0 0 0 0 0 0 0 0 1556674.152 0 0 0 721591.474 0 0 0 0 0 0 0 0 1327290.305 880934.3608 0 451035.9893 0 0 0 0 766839.2568 0 0 151997.6782 0 306054.4022 0 0 351857.0091 0 0 113786.2631 0 0 0 0 0 0 0 0 - - - - - 640.7256 24.4 4 640.781_24.3 0 0 0 0 0 0 352934.4953 369242.6182 370231.1928 465778.2623 1350663.243 396771.435 873070.2542 829168.9723 600255.1714 413621.7661 491765.6743 633341.1031 603235.1798 686239.5491 610201.4745 774896.9973 0 519926.3144 0 0 461837.8824 664565.8726 0 3407298.328 946741.2195 628858.2709 0 1324126.175 632748.8374 880842.1083 514141.3767 483345.7587 726120.9696 671077.9871 370407.0045 417100.3961 498016.513 533946.3212 0 0 0 0 0 0 0 0 0 0 495461.1021 0 0 1421265.952 1944779.87 664711.6474 0 435992.5502 1019245.1 1116256.646 321993.1091 2588616.057 499665.1794 1641885.75 940675.4726 384886.2481 955666.5089 0 0 0 138258.0401 657026.3819 866693.428 548198.1387 527234.3533 220302.8392 887369.9741 332337.5103 382951.1157 604835.3004 799979.7173 581198.3404 713354.2434 265234.7231 467018.4 562289.5747 485058.9856 731173.773 0 0 0 0 0 0 0 0 0 0 430489.0676 548823.4433 330368.0252 272261.011 961802.1215 607233.5221 972757.7397 418190.0964 0 378408.9139 464459.917 756415.304 634629.7484 529996.616 503671.9788 629560.8739 1421279.668 436447.6189 0 0 1614501.923 785344.5289 1446122.124 437984.6681 2436756.221 318358.1253 841911.1797 457846.6284 806609.8659 207946.881 727618.6469 830183.7227 555248.9276 2020316.788 404124.2919 791860.2329 493566.6353 783273.8946 0 0 0 0 0 0 0 0 0 0 355167.5985 363545.546 183247.1824 522663.7182 311361.7453 324602.6413 3191126.14 2455405.128 1865834.683 491889.4569 655764.191 379548.2544 0 0 0 688611.8354 638840.236 0 0 397916.5236 606219.6269 928983.1853 462075.3734 813944.1565 622624.7543 712276.3088 360424.8714 1042151.582 598390.7655 501895.197 859199.7203 852236.7922 602568.1755 412045.9021 140558.0034 0 0 0 0 0 0 - - - - - 640.781 24.3 4 640.8204_66.1 893266.2649 3058870.77 1745922.935 1740081.087 745769.8553 605508.0489 669659.6809 916957.2972 1276079.514 937302.013 1023676.263 960747.5376 823499.7631 673479.4106 1602813.857 949450.1676 758900.9673 947473.4444 1067924.785 931309.7716 864962.7755 1254527.024 162678.8151 906245.44 922156.8112 581603.9344 893118.6515 982352.8351 927114.2144 0 892031.0059 1165205.137 810082.9975 814134.0294 721417.3418 0 344298.3281 1193885.998 723855.4342 1105852.795 630506.6029 1041616.547 1045872.015 669571.9775 648296.4942 630717.2145 1762384.923 1584283.737 2705880.996 2187151.11 1618982.75 1485409.242 309422.9207 894438.7543 1424706.1 424816.2455 595140.1163 675081.2804 679084.1693 1404290.058 1172172.781 1015060.585 1225225.634 415768.6934 727575.4666 1396033.505 829606.2941 897555.7482 1058244.544 697102.821 778183.0355 554220.871 291377.7932 531106.3895 733138.9346 1156265.938 1210833.857 567818.0799 1131359.736 1276526.629 638789.6316 770139.4779 1611821.815 333451.5578 1075217.257 1234930.022 745952.2841 896798.3645 767923.848 2250568.756 987792.9872 975801.8721 881766.7079 1044342.419 1394725.486 1390304.638 1902293.036 1750600.693 1524172.916 1323141.862 0 0 1026450.994 1088330.759 883034.6584 1296183.089 1274212.401 1171944.865 1093416.422 732233.9735 1225105.78 530334.713 749353.3461 976090.2535 1395203.351 928800.0264 831205.0461 1068839.917 858254.1986 1109011.736 363642.7811 354205.0911 2526132.904 1163012.063 1447879.973 818414.3058 562871.4387 991762.3496 2043138.889 923701.9662 968977.0438 622217.3704 877625.4677 713826.0891 543547.359 1074756.594 912063.3683 914327.2621 952778.2655 913029.5523 878030.1772 772261.0245 1376310.774 1224666.278 2035833.722 1667767.794 1408915.292 1771416.874 88721.6191 283844.4734 1157608.371 540324.3664 419953.3119 740399.8996 806388.445 789253.3313 0 743940.99 1845826.114 1528334.95 1561847.34 1045530.041 750760.9934 0 0 936129.0953 685314.0915 691356.8302 425273.8591 771824.1368 1484542.561 953217.8689 985062.7309 847267.1157 1757490.272 1019568.223 1154840.089 968022.436 545050.3356 729324.2782 974262.298 910181.1791 952996.1497 1700955.447 728612.4242 1134435.865 527527.0351 1354564.508 1422949.545 1816309.303 643639.7983 - - - - - 640.8204 66.1 4 640.8451_70.4 0 0 0 0 0 232366.9927 212295.866 454900.3384 221193.4291 802256.497 674818.3745 565337.8998 195279.7801 0 168758.2839 491777.7556 0 0 645511.6344 0 763406.3036 879994.3671 0 554152.7275 0 0 205708.8497 973644.7993 589241.1493 0 1754042.037 418932.1745 144757.2696 1247305.985 880048.6341 0 579914.9043 717564.3287 684584.4906 647333.4977 387540.2079 3273263.733 1045654.136 1104653.64 755487.2263 303669.7383 0 0 0 0 0 0 0 0 483884.3977 564403.7569 577482.7431 572143.7918 0 863475.7451 641189.1726 498406.4608 0 1785458.608 532931.968 434726.8993 564402.6013 530637.4902 666895.8764 654113.4505 413753.459 3009283.184 0 0 452708.4468 718867.8804 487815.6629 932557.6723 483889.0202 460771.4767 624590.7544 349696.4441 594352.8758 928330.7137 456744.1509 674272.3252 1274382.873 464671.1068 518998.9808 1052988.581 493801.3264 461595.4317 0 400805.0576 0 0 0 0 0 0 214596.6035 0 661355.9603 275570.1433 429788.8961 357571.5383 426739.0065 505677.7758 1511052.292 251879.8937 0 465587.98 586521.3957 659718.7448 379218.9324 592166.3346 648050.2697 565884.1761 1326887.71 648102.9593 0 248212.908 324336.6227 315043.0173 0 583407.1271 961473.0475 399123.0339 1356223.771 385222.0557 1177977.52 445236.5404 522743.6185 379112.6809 1104807.563 595016.8062 966001.9093 1238345.304 601714.8389 3038084.585 0 321655.7347 0 0 0 0 0 0 112269.6833 225807.9203 508444.6936 325711.9418 238559.9726 320821.3697 599865.5654 0 0 0 0 812209.9143 327265.3161 904595.0928 999243.5313 0 0 390705.3142 446853.7223 0 0 432758.2888 1985033.08 504880.2429 114260.3037 1788676.98 558392.3894 0 538541.1608 527546.0835 0 655998.6315 849471.0808 670874.5876 390397.1964 757889.4379 673644.4522 1505593.691 1555806.995 0 0 0 0 - - - - - 640.8451 70.4 4 640.9396_49.9 4006067.302 2666627.208 3942782.37 3788835.118 4687367.81 4715059.108 6304498.028 5027201.963 6358609.711 6150937.887 5343485.389 7273324.533 6161929.26 6045384.56 5162425.261 6561252 5483301.261 5010978.069 4649761.374 5523495.329 5079337.67 5526616.475 6339508.524 5880568.76 4272205.369 4913621.453 5172857.522 5895320.327 5262973.978 38556402.78 5073299.488 4960340.288 6059375.376 5427848.832 6433286.601 43698189.31 3574328.883 5381515.313 6209411.989 4775559.26 6082813.607 4808836.511 5501582.642 5613937.822 4621191.215 4428196.41 4444623.292 4039849.325 2258856.043 0 0 0 4158542.139 4220485.957 7832070.072 9355672.058 8659908.245 9226066.885 13995582.07 7747624.58 13831481.68 10350028.54 16544909.07 3105196.616 7799772.583 9327832.376 8893247.421 9908208.95 9568252.369 9937233.961 12870723.63 10935335.45 2010877.267 2902551.364 11584493.36 7568105.335 12166254.32 6306549.841 6108471.982 8878109.576 6638369.968 9368836.363 5023581.992 11336293.81 7948019.313 6669916.446 16805490.74 1658241.472 13063642.94 8075331.238 6686329.1 6890246.144 3264101.266 3253767.075 0 0 0 0 1252563.784 935255.4863 3325545.674 2956274.21 8822540.19 9554915.367 5385833.844 8644863.759 10047285.66 6167528.866 10544259.86 0 0 8984871.877 7308148.362 10243100.38 9053635.779 8812129.646 5830897.843 14084731.73 11490397.38 14499580.01 2603667.707 2421905.443 8981556.411 7831135.924 12577576.53 7657749.473 12032773.15 9500483.176 9601604.89 15173971.61 5427666.686 8244689.032 17988612.56 9429185.731 9524073.733 6768688.433 3074462.919 6485850.197 12558664.99 9149661.998 4903491.797 4191123.045 897398.6998 1669888.801 0 1866820.615 4534026.198 4325302.259 4435363.754 4426886.175 5211637.427 4066701.439 6602077.374 6178587.233 5567616.728 6962328.55 36937458.23 42809634.74 7173964.623 4875654.559 3970419.611 5850944.528 4262996.916 5378713.916 5202761.212 6176004.897 6821599.473 4568187.86 4278403.684 4756217.619 6878933.057 6483659.174 5031699.684 5975696.632 5054563.69 5860414.164 4585776.193 6381972.796 4997254.92 4949932.893 5650559.952 6633251.125 4879123.557 6035095.445 4634401.662 5085001.002 4761737.437 4559106.723 4633743.671 1959740.175 4950375.824 - - - - - 640.9396 49.9 4 641.0273_69.8 0 0 0 0 0 242842.1167 381717.6087 687061.9567 399868.1118 522260.4918 566382.5692 604503.1578 955829.4516 332349.4042 774578.7261 514174.2046 367119.404 697362.293 1508988.959 565797.024 310898.2502 461963.0424 253523.0715 1538687.264 961065.2274 1713936.501 1328625.364 119602.3328 747777.9325 935265.1482 842319.9856 493461.3467 564967.1053 470338.6051 657083.8878 697987.5647 592598.3772 545293.709 490660.3535 502172.9055 534702.1388 710753.5975 618737.5299 754801.1179 1700184.161 320358.7362 0 0 0 0 0 0 171784.0429 0 0 532037.2377 339274.4231 927658.6027 0 533753.3242 1377645.264 1394382.377 1705249.552 595120.5201 398616.4077 1505674.713 915345.7464 927409.565 546593.0978 621879.4159 0 444541.9676 175846.2982 361957.3823 1312896.738 934123.6011 0 373262.8096 907664.2162 865343.6952 1128078.358 1305366.627 550124.7381 535706.4311 528895.3313 519790.5696 767426.555 238575.5292 438724.0608 446891.0945 946446.4411 422572.2882 291991.8199 223670.0548 0 0 0 0 0 0 261509.4039 309537.8633 1172594.977 0 885190.3457 516779.275 687393.4287 713004.7377 1141151.438 0 0 934038.3705 692054.1319 696595.4704 1928469.495 1182816.548 463779.1067 1130819.044 0 634222.4264 262973.3203 345372.495 762356.0659 805273.302 996895.4443 824747.2884 804899.6573 595698.9106 1056638.082 836375.6116 793936.7108 663490.2411 0 0 1046679.771 703309.2485 0 0 0 1056661.736 681870.8896 393416.0667 0 0 0 0 0 0 524260.7457 442037.7261 976232.8151 893008.1136 597288.6666 552591.2026 640174.9287 654231.7229 0 0 635042.6813 471920.2715 811445.1548 637805.2371 0 0 0 454369.3337 833588.3041 909711.2515 178414.8039 776734.3133 431810.1386 427846.1135 1080525.779 442584.6249 837584.0512 943196.8322 914867.5953 1143136.391 913167.4202 208399.6832 212893.5261 617942.7138 589871.2179 206363.6823 594313.5126 230596.9733 647450.8486 0 0 0 901569.078 C15641 XCT 790 M+2Na-H Unique NA 641.0273 69.8 4 641.0421_23.7 1674878.462 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148015.5438 0 0 158925.8607 0 0 1199381.627 0 0 0 0 166494.0659 0 0 0 0 0 239928.8244 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222208.0973 0 0 0 0 0 0 0 0 0 0 0 0 0 0 52742.25857 104537.8594 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330862.7812 191626.0177 198333.1982 111948.307 0 485148.7808 0 0 0 0 0 0 1204607.889 0 0 0 0 476957.3261 0 366878.3884 0 2255794.295 0 0 0 0 1395151.034 37309.63177 0 0 0 0 336979.5346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380300.4731 0 957301.8704 0 0 0 0 0 0 0 0 814508.5171 0 0 0 317904.3209 0 0 0 0 146195.5832 0 0 619102.9239 0 0 0 0 154236.8518 0 0 0 0 0 0 0 0 - - - - - 641.0421 23.7 4 641.1136_24.7 0 0 0 0 0 0 0 920307.9178 899373.0482 843649.632 994360.2187 843710.1007 3404939.269 959319.1891 1770550.69 3040872.085 917985.711 944241.2879 1610438.295 1123565.727 666791.1451 2350174.947 0 1772357.853 0 0 901306.4525 2380846.589 219333.5027 8230129.142 2373209.509 499154.1212 0 1311321.295 2315251.407 6151513.748 351923.6623 577039.2833 796754.633 800104.8062 1484687.454 572195.6945 0 1934946.278 0 0 0 0 0 0 0 0 0 0 2338016.325 2177882.019 0 1294729.467 1395094.733 2470332.595 2357925.105 1326138.92 1799216.331 0 869382.3877 4952497.729 912168.9319 1656502.584 1372955.447 0 5539628.383 3226957.646 0 0 877377.5485 1125727.892 2323449.71 302679.96 666101.8433 0 2216767.186 1133421.633 2486205.363 3099972.487 3641208.959 2024716.54 2077473.047 0 2549904.415 0 1484826.411 397649.8114 0 0 0 0 0 0 0 0 0 0 796089.7407 1202201.501 525215.1408 180628.1567 1770729.025 3734794.131 5858328.348 1431424.13 1432092.94 442301.7572 1705673.737 2967801.688 2072646.784 1079228.98 1543169.423 1975195.599 736519.56 2489037.632 0 0 1756043.279 1605196.708 824998.3225 965230.3219 1104065.307 1212006.158 2258288.043 1199304.884 1349747.217 2740426.026 2270008.419 3258537.934 783987.8041 0 495900.8813 890234.6717 4741437.675 1276995.213 0 0 0 0 0 0 0 0 0 0 1121906.046 872445.1341 842702.5344 1103047.597 1317763.845 1079301.272 3756931.741 5337971.406 1513559.616 1098985.644 1151586.089 1320846.037 0 6295630.869 0 1391770.644 1276692.149 0 0 1064058.597 1231591.453 2199505.888 1409268.001 1508997.915 1249063.259 1672858.255 1200973.765 1862174.392 1234435.401 1421041.513 1511140.876 1521721.936 1661160.163 967017.5613 729806.1212 0 0 0 0 0 0 C12637;C15466 Quercetin 3-O-beta-D-xylosyl-(1-2)-beta-D-glucoside;N-(6-Oxo-6H-dibenzobdpyran-3-yl)maleamic acid M+2Na-H;2M+Na Multiple NA;NA 641.1136 24.7 4;4 641.147_78.2 742112.8913 0 0 0 1564680.008 904754.675 0 827442.6696 493342.7541 661616.4952 414670.6928 958057.9602 1816552.581 374761.1746 0 796217.8013 706730.4758 0 405424.753 1500365.721 559056.1671 1251154.366 324409.1876 1736425.36 1944066.96 888044.8192 712402.4574 429341.9897 817275.414 0 649053.1323 531798.4459 617923.5594 574032.0281 766464.675 0 2356032.166 835984.9483 454753.8393 695623.2265 759423.8705 1295200.848 550013.0159 894718.927 304521.8023 1722304.108 0 0 0 0 0 0 0 0 251768.9183 1985616.646 399383.5786 928591.1077 0 1016880.141 0 1474051.678 2388756.118 402413.1076 476959.0587 560579.3989 955236.9 598859.9075 1033963.412 723909.9521 623378.742 501861.5704 0 0 726328.6398 639406.9852 380343.3847 1421582.21 214353.7962 1427199.448 476266.0734 395618.8092 728943.7297 973431.3138 404414.652 1638069.469 500442.1336 606848.507 1139391.831 694222.4613 0 1136087.474 0 0 0 0 0 0 0 0 0 0 536785.2712 0 1400334.847 2178063.823 449092.7874 0 301626.9862 0 1621068.015 1210647.5 727642.5786 916801.5739 437519.3487 609684.4238 0 744969.6819 1279755.74 638507.7938 0 0 505456.5748 651620.9864 1701179.989 885222.6609 520476.9445 512948.3226 2194583.912 1319150.365 650032.2428 642059.5524 937046.9927 191532.2167 1041304.604 491692.5557 240216.1987 878449.4297 638642.384 275483.3041 921756.389 0 0 0 0 0 0 0 0 0 1622191.71 494533.841 592579.2962 432675.7734 523604.4716 587764.4581 819797.1419 0 1952297.113 689534.4248 639474.9507 936410.0339 0 0 0 675180.9491 709774.8099 0 0 548321.1459 591938.4715 1371749.484 0 867442.3218 1317566.494 1162981.01 390064.7296 472442.1058 982132.6214 506659.9592 702209.618 867520.7949 522581.7127 591477.3528 939672.4784 293523.541 474035.6325 0 0 0 470173.2595 C08649;C09616;C09732;C09805;C12390;C12399 Isobutrin;Butrin;Butin 73-di-O-glucoside;Eriocitrin;Eriodictyol 7-O-rutinoside;Neoeriocitrin;Eriodictyol 7-O-neohesperidoside;Dehydrorabelomycin;19-Hydroxytetrangulol M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;2M+H;2M+H Multiple NA;NA;InChIKey=AZXIAVOSESIQNG-SCXABSQUSA-N;NA;NA;NA 641.147 78.2 4;4;4;4;4;4 641.2815_23.8 0 0 0 0 0 0 312861.7291 339219.1921 500113.4983 294824.002 420100.4965 317453.0416 472282.3762 292121.8425 606045.8481 417042.7795 321926.8016 343305.1063 430753.6871 420068.595 385666.9097 310163.8231 0 408496.6392 0 0 266502.1758 435024.6305 338893.6027 0 504242.528 309255.8851 0 284342.4999 257716.6771 0 408947.128 267698.1946 332587.3392 465897.6155 416470.4847 289380.821 272406.2862 365598.1161 0 0 0 0 0 0 0 0 0 0 405812.286 336602.8795 0 318320.4073 523979.6871 395630.9837 633313.7117 392721.0677 424335.2971 0 698469.5076 428108.2789 1909428 322215.9278 278744.1878 60370.00455 701337.821 337952.318 0 0 123058.0071 368310.9039 741286.9515 476738.369 261432.9483 311642.4261 607590.417 267779.2429 968127.2733 568308.4417 732914.2298 483593.3505 255718.2575 441324.6834 412355.2477 286111.2601 415899.0368 366316.2461 0 0 0 0 0 0 0 0 0 0 358684.2301 533913.9621 246977.2114 186302.7993 455718.1816 661646.4163 512354.1388 664154.6736 259365.3918 118743.366 190051.0892 88803.88985 557878.3814 346650.4066 133716.5739 653477.1222 695577.0708 609654.8339 0 0 505840.39 310640.4531 462645.7083 368802.2706 230507.6369 629164.8518 782586.6673 374638.1003 245008.5135 579340.6155 542739.0551 694342.243 308889.4874 172310.6874 108755.4443 305383.2185 535524.3995 757469.8289 0 0 0 0 0 0 0 0 0 0 428267.1202 153780.8792 87209.37154 0 522922.5702 134627.7029 0 0 494504.391 457015.5092 468556.745 211919.2844 0 0 1128065.957 214011.9556 679285.6446 0 0 420875.6553 655359.5271 1037593.501 567487.4726 785590.387 448856.2393 744961.1561 357579.3995 1078217.362 147761.5971 626503.7527 563358.5076 901961.1596 198091.4126 118468.5633 0 0 0 0 0 0 0 C17380 Diacetylaminoazotoluene;Pellidole;Periphermine 2M+Na Unique NA 641.2815 23.8 4 641.3042_23 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216951.6568 0 485799.5635 75105.72651 0 78623.42941 0 722058.8496 0 0 0 0 0 0 456435.385 0 0 660413.1177 186767.8395 0 254117.7186 0 0 0 964779.3976 0 0 196370.5479 0 0 0 0 0 0 0 0 0 0 430090.3674 0 0 367330.4263 0 0 0 0 0 0 0 1222450.584 0 0 0 1182089.062 0 0 0 0 0 0 0 2579143.113 0 0 0 0 0 0 0 0 75706.58938 0 1076229.943 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182739.405 0 1447203.848 0 0 0 0 1349552.772 0 0 0 0 507119.4795 654018.3473 0 0 0 0 0 0 0 0 0 0 0 0 0 1453035.396 0 0 0 0 1854096.978 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340870.1902 106615.5756 0 947730.8319 141904.5918 0 1829549.542 0 0 1056658.084 0 0 0 181075.4941 202404.5712 514853.615 892197.5106 0 0 0 200751.0288 0 140110.4587 0 0 0 187622.9494 215527.3738 0 0 0 0 458160.2635 558408.8359 0 0 0 0 0 0 0 C10304 Fulvine 2M+Na Unique NA 641.3042 23 4 641.4444_25.9 0 0 0 0 0 0 715630.4924 1576962.206 1658466.383 993573.3415 2149672.983 1199492.418 1820596.802 1769339.236 2207072.101 1505049.213 1362787.885 1922636.181 2180824.154 1138426.688 1183809.774 1766116.03 907234.6407 2875027.762 0 0 1170139.487 4419771.64 566659.1137 14110195.53 2886744.946 1000368.123 582531.2571 1795618.385 1894781.496 11907658.54 1599517.206 2635872.449 1096282.266 1492803.892 1599317.974 726417.3554 1560744.269 1260278.48 0 0 0 0 0 0 0 0 0 0 2695037.346 489052.6017 0 1362878.173 4183145.508 2015766.547 523963.5035 1440073.222 2587359.266 0 1930577.794 5036407.138 2494394.64 0 1083067.543 0 8335702.096 5616799.849 0 0 0 974374.6345 3853325.444 5092899.906 3118412.556 0 3215840.154 0 3350105.07 2855681.591 2500340.106 4149062.574 3123695.236 0 3689366.233 2668209.966 3203443.356 639484.5614 0 0 0 0 0 0 0 0 0 0 0 2105744.487 926124.7542 1739934.106 5298271.014 5982613.716 6978525.102 5779664.932 0 3138667.737 916506.9449 2013227.071 6160397.853 960693.6243 2082717.309 3400237.542 3920625.422 3277800.373 0 0 0 3240266.587 3249728.221 0 2115294.848 1956849.911 1949978.212 900577.097 0 1444066.027 3071565.892 4904598.454 1699016.663 1837012.714 0 2215107.924 5137180.337 3165043.643 0 0 0 0 0 0 0 0 0 0 1705110.271 934818.4507 1052442.905 1185366.024 1618599.303 993132.7048 13422475.45 12230303.68 2119923.852 1416144.916 2013210.126 1730402.472 0 3933956.207 0 1937982.457 2234759.325 0 0 1745133.035 1616590.373 3014457.253 1593964.139 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0 0 0 0 0 386774.1059 315899.0415 0 273494.9418 0 382945.6346 683152.2725 0 344333.1959 0 487745.6568 1550288.741 327073.4038 282002.1896 332460.9079 401267.2596 340398.6987 436789.2141 0 0 317549.9426 343289.6108 429086.9667 430566.9258 313797.7136 190907.3101 265630.1422 348919.9994 308045.1487 692149.6939 557202.2172 216240.0734 503427.8536 358985.0216 313987.0082 479214.2883 281685.8945 411626.7635 0 0 0 0 0 0 0 0 0 0 145201.4555 89145.30988 0 0 212425.0942 784726.2297 1474620.914 268588.6617 237037.315 797962.9645 1214688.415 1607232.976 0 392107.9531 366490.2962 233703.6736 738208.9844 393871.6453 0 0 370450.3826 1031751.111 454132.043 730927.5881 344536.4934 1003153.318 293902.9614 0 80759.27673 163321.5022 480695.3962 333303.2318 0 200635.2666 268915.8601 844332.2306 353256.3017 546642.5778 0 0 0 0 0 0 0 0 0 0 259338.0569 559299.6316 131515.3669 247510.2319 314253.3562 248157.1778 0 0 684821.4512 377782.415 273044.33 126617.5728 0 387991.683 255003.7575 0 280042.7115 0 0 350682.2149 423043.1985 738123.7569 630863.457 224981.1738 527738.763 514504.5856 247009.9217 509786.8078 0 227307.0796 289755.6432 589167.8305 0 299087.4809 112781.3542 0 0 0 0 0 0 - - - - - 642.0165 23.7 4 642.1067_25.4 0 0 0 0 0 0 436197.4869 539126.8687 774841.5692 377783.6193 628543.8631 590578.8427 500608.7787 369325.6047 450171.9181 374721.5463 414170.1941 626674.0464 470950.9561 509641.2806 447314.2064 375592.9822 189058.9672 832010.0822 0 0 373453.2122 799997.1963 353753.5411 3715119.5 755154.838 510939.7335 1198394.873 482552.0297 719529.7099 3403637.177 408329.3874 598175.461 426438.3423 335102.8949 495756.0902 396793.4595 521391.1632 285483.7026 0 0 0 0 0 0 0 0 0 0 1234138.297 700057.8905 0 1008132.374 964410.8373 697040.6667 148914.5898 1172461.836 1570363.565 0 1306980.265 1284466.755 1024176.023 1160895.749 1550812.758 0 1199118.965 616768.6577 0 0 780582.4391 631433.3722 1227498.057 248235.3557 0 0 0 0 1450042.634 0 1023720.922 678148.2799 232805.4499 508207.6678 830651.1639 629244.9479 384726.0161 916496.0824 0 0 0 0 0 0 0 0 0 0 384440.357 871357.7581 0 648701.075 1333780.483 850967.205 2092526.819 701144.4799 0 249779.4091 232579.6765 1276068.136 365662.1891 104191.8253 559310.5214 523081.1041 509226.6406 584069.1468 0 0 539822.0337 1192731.678 313556.1323 549309.6205 241123.597 426930.4388 1146483.189 1119755.464 290073.7395 384520.6894 982287.1874 1085220.199 383385.5166 1978058.463 532196.4364 265608.2317 215640.0677 956806.5271 0 0 0 0 0 0 0 0 0 0 388978.5608 134675.7709 700981.7761 0 359926.0734 201880.2905 3175538.824 3288478.544 568496.7236 563833.207 502937.1466 313710.1177 0 227291.51 751693.6932 720037.6533 775538.4313 0 0 737044.1996 471261.129 716870.8571 599654.6086 454153.7272 762453.6469 425297.7951 573892.9727 1077864.358 476734.7113 753713.3796 655785.3302 1146975.142 735583.568 417319.5825 150898.8348 0 0 0 0 0 0 - - - - - 642.1067 25.4 4 642.1593_23.6 0 0 0 0 0 0 330518.7803 523040.8928 312670.8076 193865.0872 0 0 346044.2956 311487.4376 358187.9751 481874.6712 382918.8422 944128.0012 407120.7014 481184.5423 274259.8216 319017.8814 0 590220.1362 0 0 0 879330.3156 0 0 670629.518 310630.5673 0 56836.01295 283717.4145 0 63845.2834 120043.0979 0 607483.7475 430824.8911 97580.52702 271250.812 224200.4412 0 0 0 0 0 0 0 0 0 0 594746.8929 0 0 0 808555.4064 514444.0008 912704.5689 1684028.298 0 0 0 863674.0966 1362163.67 99559.23049 1540017.905 594123.8455 2146844.504 720362.981 0 0 0 0 1347934.419 0 552873.0628 0 413334.4455 0 775124.5294 351012.8946 442303.1503 698005.9019 503724.3436 0 539248.852 735236.2879 906056.9288 277934.4717 0 0 0 0 0 0 0 0 0 0 566092.5346 1856104.865 81747.80939 0 0 661355.8444 762612.5574 1441993.187 0 489982.8893 879472.6336 0 1341263.572 439279.9342 0 1008978.143 0 812300.089 0 0 0 1235275.25 1069233.637 1281974.914 0 1086744.17 764906.9531 1754076.155 0 1071812.685 328325.9025 1539451.755 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200822.2269 233109.2472 216491.2027 178980.8821 200148.02 229785.5643 0 7381087.829 371453.1779 167356.5005 468054.5443 227466.0705 0 235947.7601 349978.8089 494787.7273 376924.8896 0 0 1251939.856 246798.3297 379632.6304 258880.9686 352019.3715 291384.0311 296422.5486 357087.6689 471590.755 932096.6479 281322.9032 202744.3178 617909.0091 315138.3108 419330.0078 216117.7531 0 0 0 0 0 0 C10221;C10238;C17639;C17640 Epicatechin-(4beta-8)-ent-epicatechin;Procyanidin B4;Catechin-(4alpha-8)-epicatechin;Procyanidin B2;Procyanidol B2;Procyanidin B5;Procyanidol B5 M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple NA;InChIKey=XFZJEEAOWLFHDH-VUGKQVTMSA-N;InChIKey=XFZJEEAOWLFHDH-NFJBMHMQSA-N;InChIKey=GMISZFQPFDAPGI-WXXMRKNTSA-N 642.1593 23.6 4;4;4;4 642.1618_100.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6350.206344 0 0 0 0 0 0 0 0 0 0 0 0 0 28612.05518 0 0 23903.35093 0 0 0 0 112072.5897 44794.12889 71279.17221 0 0 0 79667.27555 56924.80805 1714252.5 0 0 0 0 0 0 1093257.374 333865.2723 591474.0617 0 36579.32992 0 0 0 0 639792.8931 0 0 0 0 0 0 0 0 0 312506.8413 0 611206.3523 356373.7365 0 154997.2144 0 0 55505.59142 0 0 0 212286.9758 0 760024.0078 0 0 0 114450.9983 0 66429.23087 183780.9037 1166245.257 523677.7574 0 0 0 0 0 0 386570.59 320288.2771 0 0 1994844.886 87645.17414 0 231997.1416 157588.8128 0 0 0 136970.6222 0 0 71335.47937 31956.0732 248296.7593 158636.2655 59333.16082 232228.3537 169114.7111 238653.0287 0 0 43652.16159 59071.71753 224076.0256 0 0 97927.11743 0 2278498.542 395062.1786 0 312902.3641 70742.61331 236489.8234 111863.6685 262626.315 861608.0151 529942.2851 0 0 0 0 0 0 339918.691 351753.9776 195098.6314 32635.49267 0 25594.16653 180393.4908 113833.0197 0 0 0 0 695007.0413 271019.3118 0 0 0 0 0 390474.6918 225092.4952 0 365914.4409 0 257586.0383 99280.64052 384014.0877 235293.178 0 94122.79903 0 219189.1553 0 0 304135.3432 386693.419 201445.9518 718439.6044 449643.6872 0 0 0 0 C10221;C10238;C17639;C17640 Epicatechin-(4beta-8)-ent-epicatechin;Procyanidin B4;Catechin-(4alpha-8)-epicatechin;Procyanidin B2;Procyanidol B2;Procyanidin B5;Procyanidol B5 M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple NA;InChIKey=XFZJEEAOWLFHDH-VUGKQVTMSA-N;InChIKey=XFZJEEAOWLFHDH-NFJBMHMQSA-N;InChIKey=GMISZFQPFDAPGI-WXXMRKNTSA-N 642.1618 100.2 4;4;4;4 642.2_23.6 0 0 0 0 0 0 0 433403.1131 0 32542.20718 181068.6437 0 176259.3536 0 146239.5577 0 0 0 0 0 0 0 0 0 0 0 0 0 0 626383.1379 120073.8111 467671.6709 0 89974.19732 23027.39025 880165.4022 194158.7907 1656047.047 411898.221 0 0 0 163078.1883 0 0 0 0 0 0 0 0 0 0 0 231805.3016 265095.3057 0 453222.171 0 0 309054.8205 0 509721.1051 0 892625.111 541534.5092 0 0 169992.3859 128575.3736 273661.0196 645978.4774 0 0 410808.812 127591.5045 0 0 260962.8432 1300889.365 254532.1198 210106.1566 188999.4304 462810.5141 0 175807.1955 455931.1294 107095.5152 285935.7554 0 0 184527.9498 0 0 0 0 0 0 0 0 0 0 0 135049.0084 0 273310.6653 65159.46953 882561.9872 483412.1437 0 1147984 0 0 0 0 0 0 602860.3459 377130.6876 0 0 0 208372.5839 0 0 0 300208.4812 0 247299.4144 298700.4122 0 0 660369.2369 516529.2746 0 0 0 292239.5496 274559.5516 929452.138 0 0 0 0 0 0 0 0 0 0 0 364905.4192 0 0 342769.8799 43203.17209 681750.9014 1002497.904 833344.4889 109494.3576 0 609404.4135 0 748618.532 821756.0784 0 386294.1132 0 0 0 0 0 0 47332.211 0 159503.8372 0 576282.2419 0 448839.8396 0 0 215763.8743 0 0 0 0 0 0 0 0 C03184;C11911;C11919;C12049;C18031;C18643;C20765 Zinc protoporphyrin-9;Zinc protoporphyrin;dTDP-D-desosamine;dTDP-3-dimethylamino-346-trideoxy-D-glucose;dTDP-alpha-D-desosamine;dTDP-3-dimethylamino-346-trideoxy-alpha-D-glucose;dTDP-3-dimethylamino-346-trideoxy-alpha-D-glucopyranose;dTDP-L-megosamine;Neocarzinostatin chromophore;dTDP-D-angolosamine;dTDP-beta-L-rhodosamine;dTDP-L-rhodosamine;dTDP-beta-L-evernosamine;dTDP-3-amino-236-trideoxy-3-C-methyl-4-O-methyl-beta-L-arabino-hexopyranose M+NH4;M+2ACN+H;M+2ACN+H;M+H-H2O;M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple NA;NA;NA;NA;NA;NA;NA 642.2 23.6 4;4;4;4;4;4;4 642.2529_34.6 0 1002923.157 2200449.258 1453183.449 0 0 0 0 0 0 0 0 0 722569.2003 0 0 0 0 577675.1765 1282916.438 0 1125180.206 0 0 0 0 0 1900208.823 0 0 2254242.881 0 0 0 0 0 0 557605.1529 0 0 413529.3255 0 1225552.672 0 0 0 2514086.677 2304247.638 3196384.915 1882405.696 3499962.549 2605924.061 0 0 34197.20659 0 0 269549.0389 105594.3437 128903.661 231252.0485 432341.9613 135894.1188 2266683.038 0 623814.0109 322987.2218 225435.3309 0 0 354115.9263 0 0 0 44266.09116 0 696452.0179 0 0 212878.536 357536.7329 0 92188.79832 0 283982.2848 0 378706.8773 750761.9511 310847.4159 328430.893 978303.9327 755826.0314 0 0 3934006.327 3825146.364 2758539.083 2032061.72 3511070.493 3412775.121 0 0 369589.559 143616.1539 1272267.548 1415625.246 442294.9856 0 244904.7954 134818.5815 0 0 77785.33758 0 202914.5524 283878.8228 514024.3822 0 0 75616.4558 0 0 0 114744.1207 267121.7003 0 376144.7564 229585.1141 309840.7235 149352.4505 803705.7798 0 332848.4289 286242.4118 0 295916.5822 118861.4045 0 0 149402.3328 0 0 3573157.644 3568871.425 2792896.271 2418760.838 3962379.895 3506872.151 0 0 257356.9277 201631.6359 331502.3183 254470.4465 348614.2061 278831.3009 0 0 205397.5234 153311.1774 204677.411 901153.8361 0 524677.4993 543845.4018 358453.2743 0 0 0 107117.1959 0 304640.1941 565286.7373 274935.456 274298.5548 130911.3371 200590.7425 318604.1777 0 0 715715.3736 207797.6238 252653.7838 0 409524.0877 0 0 3597603.019 3609168.41 3381431.126 1638642.669 C12408 100-2 M+ACN+H Unique NA 642.2529 34.6 4 642.2757_23.6 0 0 0 0 0 0 0 0 0 288414.6879 0 0 1222574.66 2700925.415 312071.6612 0 813980.5578 1585597.317 0 0 221362.3769 0 0 0 0 0 710228.2502 0 318041.9135 0 0 0 0 0 0 0 1373615.012 0 0 0 106147.9114 0 0 144479.7366 0 0 0 0 0 0 0 0 0 0 477950.1779 0 0 0 643537.4514 0 0 274296.098 0 0 328871.8054 432056.2572 3146689.905 383830.3172 359335.7776 0 328499.4973 1836833.567 0 0 532958.2381 0 391155.6181 278325.7313 286910.2734 0 205402.7358 0 343197.7955 93593.45483 2016155.027 0 428005.014 72053.30053 1374099.504 0 767450.7592 0 0 0 0 0 0 0 0 0 0 0 521046.7686 183504.2935 1899555.027 241116.5659 527428.3347 0 2018004.841 497966.7167 518420.5719 3294134.781 321161.209 0 1208042.552 186354.6497 421310.741 259000.5517 0 450270.1761 0 0 111453.3583 647251.6798 172724.9318 0 124764.4906 0 0 146636.0519 0 0 349044.6785 1096002.879 0 386041.0112 116280.9162 219451.921 295599.6376 882753.1438 0 0 0 0 0 0 0 0 0 0 566321.9389 540376.55 931185.2774 196971.8291 0 0 0 0 2431514.213 0 0 0 0 0 185475.0979 0 262612.74 0 0 396036.7541 37475.11523 852246.7485 0 2750951.918 207269.966 301157.2222 522666.4878 306707.7879 115145.5906 302973.8356 0 677758.6208 35822.13366 0 0 0 0 0 0 0 0 C06541;C17908;C17910;C17911;C18372 Deserpidine;Cannabisin D;Cannabisin F;Cannabisin G;Chlorhexidine acetate M+ACN+Na;M+NH4;M+NH4;M+NH4;M+NH4 Multiple InChIKey=CVBMAZKKCSYWQR-WCGOZPBSSA-N;NA;NA;NA;NA 642.2757 23.6 4;4;4;4;4 642.3011_23.5 0 0 0 0 0 0 344960.1585 512103.6191 0 171160.9663 460225.5849 246803.7598 266213.7032 632410.1604 383954.2814 783663.1596 343585.8225 188407.4059 346087.9135 309007.346 322020.3049 203956.673 0 418913.6006 0 0 115136.3522 465843.9383 223581.6959 0 564581.7033 206122.8925 0 286010.7897 181293.3813 0 122718.1203 124329.261 310671.2789 218734.8043 129516.6951 147947.3752 331173.9997 76385.00836 0 0 0 0 0 0 0 0 0 0 357048.7077 200227.0768 0 709022.6934 469486.2795 0 176190.9729 191041.431 263139.3699 186548.9521 286738.0191 165803.4543 312775.1397 303519.8169 334323.1639 204455.2789 656244.6913 305190.9388 0 0 275295.6485 304359.3239 366341.2367 587536.3495 431906.8953 141938.048 672042.6671 777393.4736 449154.5597 151925.5436 242642.5899 559609.1541 225230.5417 74787.63101 761011.0222 147748.3026 314580.8804 374251.4992 0 0 0 0 0 0 0 0 0 0 357600.2729 226545.5517 57406.60485 133298.8644 816372.3092 446268.7724 467925.1963 220611.7638 248386.0329 329889.399 110769.0663 271866.7585 102045.891 611752.3537 227798.2402 157710.6537 1121805.165 556727.4595 0 0 411943.0351 111799.0265 214057.9711 243791.5737 168625.1888 217911.9748 1062614.152 365447.327 413743.0353 0 185653.1314 195215.6588 398506.2175 228526.8621 55688.38443 336973.1752 776439.903 528385.8036 0 0 0 0 0 0 0 0 0 0 138724.7016 47737.30837 0 86774.60739 335866.4006 338179.5739 0 0 410696.1052 375821.5642 380408.8432 0 0 234362.7452 0 530661.3098 261942.9766 0 0 250283.3017 154302.734 538111.8904 734362.2999 509845.9295 270273.4897 215400.5838 307455.0713 460926.0833 409385.9732 542089.9853 328326.7819 337048.4267 238629.5325 421299.8155 60559.24831 0 0 0 0 0 0 C14053;C17431 910-Dihydroergocornine methanesulfonate;Kanokoside D M+H-H2O;M+NH4 Multiple NA;NA 642.3011 23.5 4;4 642.4472_27 0 8732863.184 3130061.107 4027872.965 0 0 1096932.361 1848886.526 2357500.583 1245924.206 1266830.852 1727779.749 2523624.989 1425883.804 1703442.794 1358915.82 1478985.219 1746230.983 1906021.302 1734858.085 2148745.149 1197597.371 0 2665249.773 0 0 1783785.217 2980034.911 1362544.028 0 1923903.615 2186084.146 865263.3723 1235133.99 2175360.262 4800562.439 1584571.237 1156568.238 1086649.962 2159105.441 1278700.557 867064.4022 1684313.095 1547585.373 0 0 3595858.625 2723312.381 11732977.54 10598183.7 2934028.863 4271306.12 0 0 1927267.549 1351652.143 0 1620771.412 1772231.067 1768118.314 1906223.899 1790907.123 2472129.258 1525334.757 2106709.867 2519394.089 2034362.356 2095066.406 1902742.559 1409366.164 3540269.018 2595896.792 0 0 2127989.107 2005201.473 2350088.111 1368831.144 1891100.459 1334017.47 1903161.778 1316263.913 2789802.028 1779892.355 3108270.798 1928384.832 1537151.781 1403689.977 2633336.774 1118267.415 1750384.617 1591120.035 0 0 2470630.842 3411487.995 6967474.622 6518099.025 0 3947342.613 0 0 1124536.202 2235399.459 413132.0289 787156.8538 2628717.552 4934596.808 7955624.628 2070658.814 425672.4838 2841454.193 3357508.17 2566165.033 2317412.252 2513540.754 1152670.227 2722841.399 2466158.152 2528570.587 0 0 3943263.43 2693032.108 924495.2601 1505215.834 1731189.694 1903559.205 3884005.514 1862157.906 2297261.225 1883081.75 3155290.166 2379150.399 2348294.654 2134912.735 1223172.03 1877782.576 2393952.333 2412149.753 0 0 3969318.922 0 7291092.637 5802041.905 2649877.973 2425563.278 0 0 2213294.319 1873575.136 200354.5499 1140185.626 1909843.782 762706.6671 5794458.395 10257889.69 2567943.76 1038262.604 1973226.602 798402.79 0 1703157.45 3213606.21 2924763.017 3867328.218 0 0 2456249.929 1450908.345 3834837.214 1071328.238 1723719.415 2863414.571 3683508.267 2526309.658 3856371.498 3740209.754 1932016.31 2343103.515 3121300.65 2448010.061 772399.9599 0 0 0 3924747.992 2353353.323 6325361.551 0 C15885 22-Diketospirilloxanthin;22-Dioxospirilloxanthin M+NH4 Unique NA 642.4472 27 4 642.4582_31.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 996353.9643 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 56434.09856 0 0 0 201152.3957 0 0 168525.6923 0 67728.21293 47046.69644 0 0 0 0 0 0 0 0 0 0 0 0 0 0 105961.4596 0 0 726443.3522 189207.8715 0 0 0 85432.48156 0 189147.1283 245045.0044 503846.7998 149061.6271 0 0 0 1099678.171 0 0 0 0 0 0 0 0 412167.1962 0 416570.7089 0 0 59452.91927 199001.6002 0 0 0 0 0 4298277.988 0 455417.4624 0 0 0 84308.77874 0 0 0 463904.2678 682889.6394 371530.8335 167829.6803 0 0 467544.9751 0 150978.9573 273309.1159 187050.7111 0 178016.5728 0 0 0 217802.6408 0 0 0 131783.301 0 1032681.07 230927.306 72017.69527 0 261917.6715 0 0 0 0 89757.572 230128.9549 119146.2024 0 0 0 467023.6458 4989922.59 3074908.164 1830984.817 1184144.746 0 0 81504.57952 0 114333.6151 142664.7496 0 105369.7578 0 0 0 100277.07 1822879.803 105685.5414 611336.507 90207.89703 175509.0249 0 0 0 0 261092.5262 38129.54509 0 0 82815.4843 196786.6828 226658.7826 0 0 334386.9913 341700.1284 0 554685.8142 0 0 0 0 0 0 0 638072.0187 0 - - - - - 642.4582 31.7 4 642.5117_48.1 1231942.477 2457363.041 0 1758900.837 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4545198.424 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1454186.628 1357462.016 1438815.894 6609389.846 1428070.313 0 0 0 1038183.556 0 0 0 0 1094732.359 2046660.23 1928806.015 0 0 0 0 0 0 0 0 0 751385.0291 750226.3539 652226.3554 0 0 0 540906.2205 0 0 0 0 0 0 0 1412570.202 0 0 0 0 0 850611.9032 0 0 1204958.243 1343966.866 1326915.075 3608294.746 487026.6025 1469317.743 1128579.569 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1174960.205 1782117.521 2591041.122 2678946.903 788350.0656 1583296.604 48394.77418 119914.4611 0 0 1203626.132 0 0 383933.2443 0 0 0 0 0 0 0 0 0 0 0 309428.9454 510156.0421 0 0 0 0 0 0 135679.9447 0 0 0 0 0 0 0 0 0 0 0 1248834.454 1956876.759 6587884.603 1777140.514 - - - - - 642.5117 48.1 4 642.5846_23.7 0 0 0 0 0 0 0 0 289276.4262 0 0 122955.5606 631738.9903 0 0 0 0 0 0 0 247010.6871 0 0 0 0 0 0 311844.2549 0 0 521953.1068 0 0 185386.6947 32485.56468 0 123957.7311 0 0 0 536285.1682 0 126939.4076 0 0 0 0 353278.017 0 157057.3743 0 0 0 0 326541.0599 0 0 0 0 0 0 0 0 0 0 0 469116.9166 0 136786.2545 0 202975.9345 278478.1423 0 0 135763.1117 404672.1441 795990.7069 0 0 0 0 0 111032.1472 125796.2575 174898.0755 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381447.9855 0 0 19794.4195 0 0 1873845.999 0 0 0 0 0 693853.6188 0 175696.3842 0 0 291245.5128 1071648.061 284446.505 0 0 0 0 0 0 0 0 0 0 224354.3005 0 0 0 0 0 0 232541.2079 625132.455 230432.0658 638993.5541 325746.1374 0 0 1068858.541 158748.081 127220.1207 291701.8821 0 0 0 1970439.667 0 0 0 - - - - - 642.8437 69 4 642.8505_23.9 0 0 0 0 0 0 0 157788.6954 386281.4336 977294.076 0 0 299912.4719 287555.9986 0 0 419415.0822 0 0 0 0 0 0 401727.1403 0 0 429262.1866 655355.4799 187129.3512 0 0 265810.3865 0 383733.2228 305440.6062 0 225066.8023 197137.5034 258145.0283 169294.4857 0 0 193120.0568 113164.4555 0 0 0 0 0 0 0 0 0 0 314125.4849 263128.3389 0 0 248814.7559 304185.9911 190827.7005 400257.751 783616.0364 0 355956.1346 948512.8382 523255.5927 180147.028 206629.2037 123254.4962 588031.6317 182218.1453 0 0 103726.1835 322041.7009 295433.1399 206751.1388 158721.1554 78008.99511 303584.9933 441871.4541 385620.1943 314718.9174 353934.4145 410754.8532 258713.753 131297.7651 215206.4951 0 1011917.997 385459.9876 0 0 0 0 0 0 0 0 0 0 155065.4285 184130.3122 130396.532 265868.7093 209657.9638 493532.8575 271675.2796 268700.0675 406531.2733 178407.8993 169755.9931 152165.3466 463888.1903 558778.7312 297694.7716 452556.9334 220209.9639 1175693.046 0 0 253682.7741 368918.7336 450156.8455 246462.5631 231020.8426 267903.3385 838221.5286 150698.8527 0 212530.3815 403751.4578 266145.9337 374716.8591 235010.8941 277883.1264 0 440368.6686 207783.4957 0 0 0 0 0 0 0 0 0 0 167426.359 125017.9568 235676.3474 119383.4995 259685.6853 60885.57278 0 0 923569.1877 595018.6912 192369.7909 273694.4073 0 185974.22 459739.3177 627130.5635 588234.8382 0 0 330625.4343 362226.0908 346289.3936 301931.8554 326050.3557 214484.742 610753.1862 143787.5014 405868.8674 0 753887.2116 114287.4646 306455.8796 237055.4879 204634.6021 206220.6473 0 0 0 0 0 0 - - - - - 642.8505 23.9 4 642.8617_64.9 2203061.986 5497341.348 3726879.886 3677405.058 882227.4511 1213689.109 1027567.972 552511.2819 443620.7624 1223445.455 0 1146373.745 285285.6475 324404.6019 0 386081.858 0 1105356.891 415856.1029 636902.2497 624179.8727 401536.4016 1338348.864 435927.346 1419753.438 2480316.059 651141.8724 0 1605103.772 0 1299402.06 647385.5493 1092122.56 0 379809.3681 0 470910.3222 738487.5029 316537.1613 402938.9638 375671.1413 697729.8732 377571.9147 209203.9892 1707192.858 1860308.123 2502443.235 2236253.501 3592461.036 5454861.755 3522642.516 4636830.71 1268803.36 636481.4101 448253.7684 1393181.597 1164902.791 1609610.696 796764.9809 1496831.971 2238842.54 531679.621 934286.1238 655572.7701 1273854.098 2330089.532 534124.9715 794207.3467 1038968.439 1177496.263 799607.657 1009633.083 1202789.775 831121.5746 701836.0432 780450.1068 528203.0675 574238.6389 510707.832 705567.4014 438043.144 1059759.541 789534.5756 539361.0047 740276.1491 281690.0551 509435.2836 677569.8621 594703.7685 488199.84 1456855.109 617110.908 1014971.443 1462809.463 1951382.306 2392563.508 4403075.262 5581297.959 3354750.82 3522014.56 533124.545 584699.1484 682259.2667 963736.6494 760835.1388 568469.8928 826876.5911 2345843.376 0 2172160.114 586486.3502 719738.1579 1391609.506 479672.6123 467408.9687 969525.6716 352305.0707 704520.5741 583051.6641 600817.6141 2444845.141 489324.9184 987580.6988 688144.7136 550773.4079 827337.4617 870022.4979 640990.6893 1744550.949 591544.9063 857674.2367 845266.5465 913340.3947 680612.9631 865993.521 769414.1793 624455.6297 688887.3804 685054.2046 531423.9287 952638.7604 1475750.065 2522174.577 2063467.473 4602438.41 4868444.804 3642310.879 3082121.267 563782.0054 1851179.585 603274.8432 445896.0911 662063.9598 467741.4574 766982.4955 681222.1423 2288501.959 0 0 701406.9406 1207440.865 351828.345 1560479.452 914485.098 216410.6716 689822.4203 442700.9108 790928.8958 686690.0283 837725.6533 907603.4339 2422163.649 320468.7623 536276.974 829883.3864 958522.9678 516041.3381 1346750.27 226703.5757 866009.562 765214.5615 881714.9619 638297.7673 687855.3092 840884.0332 518074.4622 1132213.756 2860141.22 2986354.635 4673517.183 1392553.038 - - - - - 642.8617 64.9 4 642.9349_60.5 0 920290.0774 0 0 0 0 262134.1184 0 0 167703.8918 234025.7487 198182.3816 300290.9125 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1692113.025 0 0 0 0 239401.0389 0 1073656.578 0 0 686919.0048 0 200932.7218 0 0 0 265250.5053 0 0 0 0 0 0 0 0 0 231199.724 1031746.525 376930.5828 322404.7715 0 365741.4038 0 460140.8882 1591419.093 0 0 834949.0529 0 273246.1457 0 230069.2227 296967.8672 601500.927 294089.0881 0 0 0 304770.3064 232857.4916 232714.5806 589791.0003 572001.3388 0 232429.5107 0 238297.6369 0 275304.3148 287328.6457 235802.9625 293514.1848 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184799.5568 0 0 445821.9926 0 0 0 0 0 123623.9146 233690.9056 263627.1467 232869.5619 0 0 252766.9012 0 0 0 0 924363.4143 310475.5477 336954.3369 320608.7305 905463.5448 0 0 0 529174.7812 249255.6571 130229.9469 0 509262.9816 0 872523.6152 204765.1486 0 0 0 0 0 0 0 0 0 0 0 296621.8311 538269.9487 301735.4501 300245.7683 0 0 667473.8559 357692.4528 0 0 0 0 0 0 0 0 520675.1375 326823.5292 0 0 0 294527.216 300888.6766 0 308397.7118 0 429893.1601 500714.5571 0 569659.6392 0 336984.8108 321015.3694 339514.2495 0 0 0 0 0 0 0 - - - - - 642.9349 60.5 4 642.9464_29 1162772.837 701815.2676 0 0 0 0 0 1169430.858 0 484133.2413 670918.0104 328940.8517 948571.3647 0 553494.2123 0 951885.5501 0 933443.1183 0 0 0 0 768100.8985 0 0 0 0 0 14004024.21 721285.2835 0 0 0 0 0 1162972.973 492708.4308 1092805.968 321895.4623 799187.3102 1608276.837 0 0 0 0 0 0 2977469.197 0 0 0 0 0 0 0 0 0 2716340.186 0 0 0 0 3327082.854 0 5919263.515 0 0 1814689.38 0 3178115.158 0 0 0 0 0 0 2971915.743 0 0 0 3173839.984 1627424.285 0 0 1677230.644 0 0 4487026.996 0 0 0 0 0 0 0 0 0 0 0 0 0 614905.0226 513432.874 0 0 677422.0194 0 0 2378512.697 0 0 304248.5834 442037.3618 0 263151.9267 0 0 1497078.398 0 0 0 0 0 226184.1814 147768.5939 0 3036208.011 0 0 0 1387274.354 1566243.121 2216953.413 3855139.202 0 0 0 2307249.789 1611546.069 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7010368.871 6083491.168 2024475.769 0 0 0 0 968380.87 0 0 0 0 0 0 0 3045141.495 0 0 436427.3094 0 878133.9709 2951586.288 0 1270902.029 1425752.177 0 0 434180.4134 0 0 0 0 0 0 241548.9231 - - - - - 642.9464 29 4 642.9635_60 909834.7306 902684.3011 2999174.957 1871497.815 2674139.136 6596714.737 1241730.597 1160309.892 1097397.374 1105419.386 887376.1601 804421.1245 1153726.207 1019979.262 1305322.26 1261109.935 1597602.969 1656767.035 1099493.272 902892.0571 881016.8429 1530569.85 2445951.465 1366200.15 1913978.624 5414644.798 1265407.01 693496.1603 1103450.99 1907888.009 1163099.173 1298610.857 1488313.193 1587038.697 1425240.166 0 798367.0769 1476309.084 1324051.794 2847326.923 1531557.5 1800914.076 1084782.294 1156025.762 3628790.727 3233688.291 1357481.087 1116281.161 1600330.332 1236127.885 3188895.968 4855957.797 4760142.706 2314181.481 1350072.7 1091259.775 1163674.942 1386658.693 1556020.337 459446.7632 1395004.192 1548755.002 1940265.143 1573808.788 1417957.516 1536777.795 893661.7989 1291775.219 858991.2243 1119838.02 1802881.987 1778362.52 4122542.781 2001783.587 1300230.207 1192399.492 2012057.31 857299.2662 1126203.752 1300979.023 1180258.052 1511352.323 914946.5358 1336511.744 1514028.722 757421.5547 1192844.171 1422847.707 1568424.615 1326842.451 1664806.36 1444540.627 2098017.106 4079488.93 1617608.573 3158488.104 1029003.08 0 3871801.14 1168036.781 2649239.993 2599039.879 633478.6578 1508191.179 1582792.321 2314469.96 894363.7476 2379852.499 702274.7905 0 4334638.858 262635.0341 1893619.988 269383.1195 1161070.402 1711387.957 1542045.658 910414.4412 932739.2293 1224233.831 2437098.093 3669074.674 839946.1568 2416376.167 1843389.828 1118029.82 1799165.188 2685951.907 2304500.821 1052020.606 2076662.034 1762418.322 1481034.505 1307269.313 774060.1933 1622637.604 1096639.524 1786555.681 923762.2215 2939551.763 2816066.399 2565465.011 3404637.412 1116411.628 0 0 0 973191.8772 1996807.92 2875070.947 2319446.691 1164002.597 1504568.469 1414388.292 1029546.488 2097283.453 3718863.482 2153141.748 1163590.896 599620.2844 1808166.627 870322.2246 2465692.791 4056957.729 581251.6178 1881489.839 1642934.665 2301450.617 2075957.511 2146754.347 2362235.807 1458413.221 2113516.112 419358.767 1418304.78 1936443.673 2164122.56 1696341.245 2811657.344 1324255.756 1086452.167 2586540.741 2429411.243 575263.8292 1058599.457 2260666.673 2427007.88 316745.094 1246066.799 0 1902885.464 C01095;C01151;C01182 D-Ribose 5-diphosphate;D-Ribose 15-bisphosphate;Ribose 15-bisphosphate;alpha-D-Ribose 15-bisphosphate;D-Ribulose 15-bisphosphate 2M+Na;2M+Na;2M+Na Multiple NA;InChIKey=AAAFZMYJJHWUPN-TXICZTDVSA-N;NA 642.9635 60 4;4;4 643.0564_67.7 2566373.763 0 215478.1305 199534.6274 6022890.839 6200222.083 3493313.611 5686397.95 4864367.431 7957607.274 5663377.294 7107007.439 7597673.411 7124974.518 3427931.79 7376541.906 4118500.412 4295700.001 3829283.133 5221360.039 6001908.388 9099096.235 3842609.478 5700102.354 6031215.619 6503436.981 4745538.5 5670019.825 5571356.112 5770603.74 5380102.015 3858839.045 5665645.975 6073298.197 8157831.095 6038265.79 6723590.343 8233171.835 3699442.373 4308580.347 6802131.421 7761748.851 10821190.26 7358074.54 6132662.602 6060209.155 505608.8625 657692.705 206685.8961 342692.5262 748402.6477 662574.2301 2132359.76 2075904.684 7166042.159 5103159.058 4561602.435 5678283.93 3951779.644 7024155.608 5487383.656 3092676.821 8868693.149 6662574.721 6296888.221 5543851.862 6424800.758 5527318.735 5845331.659 6584886.243 5094723.475 5913449.63 1922277.576 2200712.218 6511647.794 9721124.868 5963486.849 6584672.389 7217010.953 6239503.071 8512384.314 7899303.821 7685200.066 6862406.193 9464115.72 9301699.983 5957544.347 6701088.237 4339207.166 7095774.773 4738426.646 4826089.326 4743813.128 4837277.617 581694.833 740221.0627 314447.355 780486.1172 1230102.712 1295652.576 2235924.622 2116521.617 5341218.683 4112968.114 5702096.196 7191918.66 4545694.372 8618808.297 10907448.86 3011543.146 5021623.088 4843125.748 9060512.29 6980122.884 4169542.832 7062171.144 5429650.945 4907330.844 5829920.258 4910154.693 2040241.129 1944456.826 7332124.935 4867915.418 4374595.03 7033921.653 7198220.131 4997279.085 9952943.97 7064638.978 9893500.093 4761615.071 3717044.778 6238212.214 8148608.838 5887510.913 6816722.535 7092079.343 8038382.29 6857414.438 4392175.39 4477594.468 1115714.021 1115015.907 851595.6452 1211039.306 1666280.472 1738949 2550327.478 2460415.576 6240139.911 4602013.009 2708842.134 3324773.448 6302151.638 5550931.49 3991051.434 5297133.607 5123324.364 5107823.102 6642589.28 8436000.03 6331586.613 7371769.286 5397867.65 5122396.234 6910659.822 2401448.013 2506744.803 8877748.496 7839604.91 6703560.638 5121254.117 3642707.042 5909141.594 10278192.76 7045385.228 5030200.732 10925002.91 4745734.82 7448552.555 5682433.084 7739680.716 5686165.317 8442977.06 5212350.425 5418347.237 1629418.869 1674972.588 1232615.543 3639285.457 - - - - - 643.0564 67.7 4 643.1155_24.1 0 0 0 0 0 0 0 488913.1622 737602.7881 0 0 492050.8478 954275.2624 619354.4193 0 0 0 0 798240.9158 0 0 338975.3783 0 485711.2099 0 0 0 0 0 0 742593.5366 0 0 696781.0977 0 0 394275.5751 0 0 0 409885.9819 39400.98673 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269727.6129 401061.503 0 601113.1513 0 0 227032.5471 0 711999.4993 284487.8389 0 0 0 1112385.358 535419.5819 0 0 205725.9814 433163.6633 693359.3247 383309.8965 0 2061887.695 908424.2167 150043.5313 664055.9905 0 429929.0559 0 0 278384.1514 577039.0218 0 426628.8322 377844.6793 0 0 0 0 0 0 0 0 0 0 0 291103.7477 72568.55937 0 932431.282 882140.2895 646173.1275 644496.3797 0 0 552246.7836 0 761841.7747 0 310267.3778 689678.5792 554446.943 525802.6722 0 0 0 386573.6349 0 0 460968.7657 307607.3583 534144.4667 0 0 0 878129.6696 1012428.113 262796.5549 158775.9152 0 0 601118.5398 763521.5729 0 0 0 0 0 0 0 0 0 0 0 0 0 324801.1419 407581.5552 0 0 0 381017.8532 0 0 0 0 0 551008.8564 0 674046.2853 0 0 378636.5331 535157.4228 0 549854.9142 416689.2533 453845.0563 558482.2759 0 921989.7484 0 510818.4892 0 949239.4068 373294.7522 0 0 0 0 0 0 0 0 C18788;C19052 Flamprop-M;Flamprop 2M+H;2M+H Multiple NA;NA 643.1155 24.1 4;4 643.215_71.3 0 0 0 0 0 0 111020.0345 0 0 0 0 0 0 0 109273.8387 0 37394.47857 0 0 0 0 0 0 29160.14121 0 0 355590.1634 0 1641881.106 0 0 85907.75491 58173.34852 75801.27931 0 0 0 124495.3353 75293.48786 62453.38336 1201754.239 69491.541 0 0 0 0 0 0 0 0 0 0 0 273771.0029 109015.5393 175966.7976 121442.068 116326.7699 0 163666.7747 116492.6753 0 0 0 0 241321.1866 0 91169.43388 79206.68078 0 160102.3005 0 0 502364.2095 97294.64259 0 126653.4916 117187.8641 0 321569.5616 74250.40504 112098.6741 275845.1765 0 0 76735.18862 380322.8616 0 0 0 88044.52599 54555.13075 0 0 0 0 0 0 0 0 0 230190.3856 181935.3862 156628.255 212664.1713 168157.8192 466683.0187 142700.4411 478724.4253 0 135457.4718 0 0 0 144353.6124 0 144157.5391 150035.0633 0 0 0 0 0 338679.5491 199825.134 0 0 0 0 133880.7919 0 0 0 180482.2781 0 164848.5128 156844.7336 0 0 0 0 0 0 0 0 0 0 0 0 0 261764.3953 0 0 0 0 0 0 0 0 0 0 0 0 0 1355988.303 0 0 0 0 0 0 0 0 0 0 0 0 0 0 685024.8101 0 0 0 488470.3782 0 0 0 0 0 0 0 - - - - - 643.215 71.3 4 643.2506_23.9 0 0 0 0 0 0 0 0 0 0 0 0 688851.0832 0 283126.9847 0 0 0 0 0 0 0 0 0 0 0 0 0 193948.6603 0 0 71964.83248 0 86018.51173 0 0 0 126887.7821 0 0 127142.1537 0 0 387479.7692 0 0 0 0 0 0 0 0 0 0 182748.8672 119648.9321 0 146353.1563 0 181682.3709 306163.9971 107349.4791 382917.3527 0 214072.2591 168713.2489 0 0 120027.7162 0 220388.0923 598822.145 0 267873.9995 148866.7618 159521.8501 184707.7678 0 222565.2175 153304.8885 204037.8308 253626.74 308370.6252 488693.3551 236264.965 239085.426 157106.6285 139014.8375 0 318147.3292 186806.8686 0 0 0 0 0 0 384473.0651 0 0 0 0 109801.4636 62652.98 103359.0824 34410.82014 2195442.27 267062.2072 219219.5923 209575.9047 170663.9915 0 136882.7242 0 239656.6173 0 86871.68177 224626.2428 190735.3341 166107.3785 0 0 0 76284.47635 0 375380.5948 0 1182704.877 177106.2144 95974.45073 92093.2729 238066.659 257855.5007 342825.0293 219107.8911 242905.6144 604575.5851 0 139089.9698 430387.608 0 0 0 0 0 0 0 116211.0158 0 0 55998.52377 0 85149.5182 0 0 0 0 0 0 0 0 0 0 0 344395.2255 755899.3811 558155.4268 0 0 1118670.267 0 409378.3193 110680.3706 0 370801.6869 634232.2184 258948.4386 489298.7412 0 101847.8476 444009.2079 257944.1175 35149.91745 124921.5527 0 0 0 0 0 1325423.762 0 - - - - - 643.2506 23.9 4 643.2758_23.6 0 0 0 0 0 0 0 0 0 0 0 0 0 95412.87454 0 0 0 0 0 0 0 0 0 0 0 0 0 0 121814.9792 0 0 0 0 0 0 0 0 195206.9776 65480.12566 62649.10735 258844.6214 2904119.851 40662.92451 0 0 0 0 0 0 0 0 0 0 0 365663.4666 0 0 0 0 236604.4456 0 114560.9322 0 0 606437.1541 0 0 0 181630.2745 0 1448162.913 0 0 0 0 0 0 0 152993.3001 0 0 1665112.563 0 745071.0743 306554.4374 0 90695.40376 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362954.5573 339411.153 0 0 0 489848.9159 0 0 0 0 0 0 0 0 0 0 0 239373.3263 0 0 0 1287819.487 0 0 0 0 0 0 0 595684.06 761023.0271 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98579.43561 0 102620.4088 289977.5639 143324.0878 2541626.305 0 0 0 0 0 153740.6301 0 0 244174.9153 0 325763.2045 0 0 201491.6051 104108.1831 109654.9707 303567.5649 0 123828.09 279971.8751 0 135529.1906 68909.37504 53942.31629 902920.9345 102459.6401 69565.71484 76505.30106 0 0 0 0 0 0 58016.36295 C10632;C18605 Acronycine;Acronine;Pyriproxyfen 2M+H;2M+H Multiple NA;NA 643.2758 23.6 4;4 643.2879_24.4 945433.9691 346503.481 0 0 1537175.356 1354049.349 1593766.339 1979415.979 1994639.035 2338669.085 2169139.204 1791878.873 1872239.16 2027292.566 1250569.185 2136742.94 1686297.785 2085287.777 2560431.538 1491856.87 2001951.632 1166995.204 2778410.459 1327922.228 1204683.104 1634897.176 1643586.351 1882358.345 2352126.581 0 1741523.402 2220410.151 2076652.41 1885111.499 1681779.818 0 1323308.416 462993.118 1258251.336 1116907.836 455704.2484 502796.3286 1116110.251 1951612.789 1389457.341 1421194.835 0 0 610232.0958 948525.2455 0 0 1588861.184 1701702.784 2397354.397 5349632.761 3936506.194 777672.6392 1234228.411 1353032.212 2287914.96 3276833.034 2123167.108 2039116.189 2057227.181 693481.1464 3729326.669 5888066.159 0 2113062.914 1664976.251 0 1545513.468 1889753.638 1431081.991 2781399.876 2835573.466 284091.6968 982073.0158 3141175.491 697208.0164 0 847112.4055 0 2218710.804 616198.5856 90806.923 2534942.361 4276533.094 1015357.457 656677.0671 707595.3385 1896755.297 1450292.499 0 0 367642.3554 220170.0603 0 0 2873646.007 2327145.7 1967043.463 440387.1059 852970.3149 0 1742796.021 0 366824.7897 1309895.387 0 3629458.676 0 1814642.213 2999234.73 3603061.882 0 1065391.215 3421041.088 0 3671864.148 2767409.451 3223550.699 1494592.67 2075678.481 2480037.085 3423736.503 2564984.43 1918698.941 912709.0022 1168180.511 3415937.42 397600.4912 465417.2658 2526763.052 0 1628937.902 1560057.319 4209536.807 2182878.991 2322960.954 2543834.232 0 0 444611.337 0 0 0 2887179.81 2890125.612 2071524.89 2470378.777 1771104.218 2884216.261 1741123.715 2356269.88 0 0 3770338.382 3567219.288 3907043.824 1107520.555 2081512.362 3226162.785 421713.6921 3492840.503 362221.5848 2683079.237 2829749.628 685107.7555 348037.2315 1376404.896 1399026.694 1779508.901 1638953.986 0 1032700.856 1518620.408 0 995780.7216 1825245.967 756051.3632 227772.5893 964868.9055 2906393.732 2361432.542 1988847.897 0 0 0 2627565.601 C08870 Labriformidin M+2ACN+H Unique NA 643.2879 24.4 4 643.4489_25.5 0 0 0 0 0 0 1070671.142 1619311.318 2066250.155 1697718.209 1610080.303 2082572.954 3205487.209 1941213.743 1905638.747 1897814.83 1783121.414 1540054.481 2095514.829 1967950.923 1594982.948 1199684.513 0 2904559.798 0 0 1413265.653 4249776.065 1153062.827 0 2922873.543 2386572.243 0 1742429.184 1701418.624 0 1385513.993 1230255.882 1176784.424 2281440.36 1869139.808 1362624.06 2456181.943 1323882.586 0 0 0 0 0 0 0 0 0 0 2016656.858 1567854.71 0 1691704.397 2383255.72 1707221.083 2154738.831 1718203.101 3681223.11 1393261.859 846820.3515 2965799.641 1783564.578 977334.7091 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3872680.034 1880295.778 1505902.849 2124985.579 3162959.178 1798959.171 935560.2764 527005.3633 0 0 0 0 0 0 C06734;C07629 14-apo-beta-Carotenal;Desogestrel 2M+Na;2M+Na Multiple NA;InChIKey=RPLCPCMSCLEKRS-BPIQYHPVSA-N 643.4489 25.5 4;4 643.5282_26.3 3713105.885 2665144.44 0 5416030.551 0 0 0 0 0 0 0 0 2541394.061 0 0 0 0 0 0 0 0 0 0 1554637.693 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 920233.1386 1094365.683 978573.1916 2225118.499 4904231.901 1925119.079 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1792758.803 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1966786.077 3015987.515 2595293.647 1710710.317 5449415.789 4254089.528 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 113925.8885 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2076252.87 0 0 0 0 0 0 2748406.427 3906018.861 1845340.523 1604300.389 6186911.706 1514762.584 523693.6319 0 0 0 865710.0743 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 788292.5824 0 0 0 0 0 0 668766.8065 0 0 0 0 0 2566802.418 3049741.318 1692388.231 3705967.076 - - - - - 643.5282 26.3 4 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881995.6962 1003368.982 387523.0435 67025.17602 104118.595 592135.7865 112660.4995 1184891.835 2111560.988 1593067.835 166759.0188 925425.5575 2340168.837 285520.6001 997841.6544 265579.856 262273.1706 936483.2205 1807330.989 1175870.423 2676118.173 322096.9753 247216.1949 940477.0299 445048.1256 458555.5347 449828.904 652329.9752 604660.5587 1375461.045 932872.2823 494033.6123 1233077.025 518615.1943 987681.8122 863992.4362 684293.0289 254439.6437 523004.4537 904257.5818 267797.6781 316593.6947 578576.5811 841276.4663 956684.1912 1081477.368 1049252.515 390003.5269 1029487.09 1297376.569 792835.8044 119419.013 91102.27578 2383691.924 1567283.393 0 1387660.455 2305486.347 0 473073.6788 788749.3365 1543795.238 3794321.511 502854.0394 3086707.762 2158192.527 2444751.071 0 796240.9306 2237248.762 1108503.1 17600.04194 66288.28098 0 59781.28384 188521.3128 536591.6909 3039482.446 983071.0863 1111570.856 425679.3328 1675146.887 918557.519 3217425.751 459038.1035 423066.3428 391683.8889 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1128211.826 752955.2863 667658.3959 139626.6034 147977.0804 519003.4157 282006.4134 588772.7722 345349.1127 658814.3218 825822.5422 536197.747 489918.3394 0 0 250918.8057 531032.2361 583363.211 338769.4293 214512.2211 188704.0144 553234.6549 255564.5555 232432.1072 562096.9778 653992.6798 652684.4824 892292.1631 390877.461 157694.6787 537262.7736 563163.3236 348865.6353 0 0 0 0 0 0 0 0 0 0 390762.8452 0 228833.9041 320818.8542 407754.116 312002.4997 0 0 0 450905.1768 448685.0377 368616.7754 0 184353.9626 574875.4166 619943.8042 595484.131 0 0 287891.0608 363833.7951 920961.7685 0 307850.4756 366810.6741 626131.9506 316866.2786 1143458.726 262966.2503 378203.409 370537.5961 494575.3863 421957.7654 342909.1657 225196.6611 0 0 0 0 0 0 - - - - - 643.6176 24.1 4 643.6464_23.7 0 0 0 0 0 0 0 75978.58619 0 0 0 193323.9737 0 384119.2182 0 0 128072.4694 0 1314363.953 0 0 0 0 0 0 0 511922.0621 0 0 332677.8825 0 0 0 0 0 477116.2819 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90526.06162 0 0 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235496.4527 144006.3226 315912.216 226523.1471 0 0 0 0 0 0 0 0 0 0 100610.885 426592.1289 186749.2268 90193.66557 432183.8377 319140.2279 517631.6941 526220.3696 348005.9458 148752.4219 84479.71208 351768.1248 0 401319.0247 195856.2592 220510.8446 494342.503 212542.4624 0 0 323192.4422 236174.333 133980.9255 258176.2086 233126.4968 167942.8668 173756.3906 183591.9619 107393.4937 83800.66253 360141.8861 389152.5232 499651.4717 163682.0478 137872.25 204784.6565 0 277493.6303 0 0 0 0 0 0 0 0 0 0 228132.2571 150813.5685 197460.4043 174857.4268 350396.5867 164427.7039 0 0 316523.873 150820.4339 185610.1107 140867.2858 0 621837.4209 380314.6732 174302.7578 281572.4297 0 0 133015.8156 165431.486 333230.7388 228934.0814 225549.1414 533793.5101 358216.0183 240221.9823 246647.7329 255249.1077 218491.4858 238193.5356 499012.129 133699.7834 110637.9668 97577.78531 0 0 0 0 0 0 - - - - - 643.8757 23.5 4 643.9478_29.8 0 0 0 0 545838.6362 0 375921.5472 687757.5367 844711.1664 492755.6199 675612.2668 722848.2551 2079828.628 1137599.866 1190638.869 851503.47 894754.7075 973046.9172 1536002.457 1014811.986 773455.7164 842235.7085 651947.0526 1343454.04 794866.7074 680587.1813 689944.4276 1751217.666 436729.706 17882831.26 1379073.701 899681.3331 521833.4571 1442532.206 917878.1542 0 826950.0135 1058554.856 622434.9075 1132962.974 755693.3976 541256.6393 675022.8906 614768.1585 659412.4848 0 0 0 0 0 0 0 635085.124 449153.8591 2795638.096 779188.0904 0 520630.5975 4126323.907 1562900.748 0 3508630.822 2868171.954 9860956.104 890790.7584 2069044.713 335588.6698 698748.8145 951215.2624 0 6018158.72 5132287.861 444278.3458 356803.3553 0 1365384.896 4126673.752 872027.6628 218561.6251 601118.0663 1527595.892 0 3166967.826 1557321.976 920249.5504 1177856.572 489786.2602 2424047.766 830045.861 1008197.991 1308486.505 1077852.771 486815.2582 324112.0703 0 0 0 0 0 0 0 0 561821.4996 2535694.827 0 834804.9338 2768156.424 8029961.125 4408731.56 1286355.907 1998818.408 0 2089193.379 295897.8355 2254751.708 3215556.918 1032249.392 1783161.316 1694162.737 1470935.054 0 0 286445.6818 2777264.262 1537511.396 1417757.017 0 1266324.749 1494451.971 1537226.64 0 289559.3018 3461727.659 4971310.778 909026.2082 1071754.369 0 257528.8386 0 7374594.99 0 0 0 0 0 0 0 0 280434.7905 191312.8514 802483.8806 220973.9336 668954.9588 326212.7088 828110.7136 452834.4648 0 0 944541.1761 837087.4916 1268064.952 231821.1489 0 0 11037121.45 779352.4702 1751957.956 370019.0381 331752.7626 2235106.053 497639.1022 1962530.749 884290.5712 1185407.684 3814983.535 3348720.124 784129.8889 3024084.374 1311770.13 1739592.075 705215.9281 1438648.763 1079799.409 652038.2944 174847.0246 365059.4769 298125.5608 0 0 0 0 - - - - - 643.9478 29.8 4 643.9577_60.2 0 0 0 0 789765.9124 795764.3474 101960.3314 92832.52469 0 273683.4252 96759.35712 0 72583.25959 110119.1856 110670.0382 137081.6712 242164.5951 219204.5306 254643.8153 59483.03103 13761.32238 214479.2927 517039.0856 368502.1137 1250478.503 903593.9753 169580.0834 0 191513.0866 0 129269.5801 267026.66 359380.921 256632.7427 235071.5414 0 0 170979.4191 157655.0228 200869.0767 236143.4836 297681.6531 101857.8142 138873.5956 437803.9503 1199866.207 0 0 0 0 249720.1797 247567.368 363972.3772 559889.8233 225732.678 193991.0146 658452.1597 214164.4065 215104.5455 245087.7881 218862.1518 229505.0342 266916.1242 208610.2564 204682.0046 250259.574 243871.4846 206802.1396 140217.012 312919.6267 274738.3625 271846.4648 552903.1129 335464.3565 190308.7466 198742.9944 306710.579 145347.0443 189686.2987 237648.1407 166306.9487 270911.9988 165059.33 200784.1604 207642.8867 154939.2765 202116.1942 240194.6627 219632.5529 242325.0091 259701.1299 209895.0904 607113.9409 784124.2216 231200.3707 214391.5557 0 0 336413.1884 2868010.033 326753.8781 372800.4786 119349.5941 162297.0615 244913.361 251395.0515 135974.596 217468.827 90865.83844 11042.35603 567143.6367 158438.1337 219432.0837 403219.512 304604.6504 179308.3195 214132.0536 182141.4701 196936.2065 153920.4267 355571.2021 548485.2488 186250.7557 339021.4166 211666.9909 199890.7208 261439.5279 278961.676 154140.6254 112611.0052 255361.535 226937.7345 210394.4895 197403.1295 159691.3768 226383.9674 158491.1849 248561.9009 0 362716.0322 679671.3499 317964.0983 135607.9615 688234.7538 0 0 0 0 334296.5328 606691.0561 131742.6276 138563.6248 204057.5731 198711.2467 123593.2664 245040.9191 0 0 91856.26133 27052.92047 163857.3237 137182.4099 0 0 0 204718.8547 288287.1888 620846.7362 336435.0634 251463.6005 194746.1352 195438.354 244517.5657 423853.7838 222092.3207 293631.5816 252677.8837 194887.286 465498.0891 107090.23 235479.4059 401338.6277 182493.0899 178631.4245 128124.27 945572.0946 512899.2827 0 0 0 0 - - - - - 643.9577 60.2 4 644.0189_23.5 0 0 0 0 0 0 272713.6872 278191.2283 130671.1723 107221.368 329786.7119 292841.2325 413270.894 163647.2202 364477.6868 179307.975 318546.0758 59899.75228 461402.4996 266885.9283 0 641113.0184 0 366382.3299 0 0 193365.1386 266452.5205 119502.1473 0 683079.6514 257669.4653 0 312968.7778 170362.9931 0 251799.1317 201871.5467 188764.9233 243548.5286 341583.1362 116651.5956 190275.5268 126190.3089 0 0 0 0 0 0 0 0 0 0 105878.6711 146186.6914 0 90679.83766 292727.6008 300414.8648 728946.3789 307380.4622 275173.4614 233761.7366 276602.0049 426610.4778 217663.5818 140939.1951 420650.7589 225318.5936 206081.8128 491679.8596 0 0 195004.4976 244109.9012 342163.3674 303621.7374 401881.1903 0 425693.1593 145418.8738 346457.0164 0 0 300524.0948 161606.3014 0 120635.4168 99336.27321 371134.0944 389353.2362 0 0 0 0 0 0 0 0 0 0 127645.4246 188512.4791 118427.0401 166058.9689 351340.7361 621435.4384 341350.8494 301575.8504 147989.6294 117814.2688 361817.8083 173992.1827 281182.6772 0 202643.3602 402223.9001 301819.693 320979.9951 0 0 333754.9179 213993.3691 207488.5668 0 330641.094 389645.6838 292113.2901 316653.4538 295421.8217 296190.1592 584798.914 416078.626 263396.8214 172415.0338 171451.1558 182034.6594 486896.5924 268398.5937 0 0 0 0 0 0 0 0 0 0 259329.8524 215085.0691 191483.9405 251119.0252 329770.8871 111769.3196 0 0 300969.1432 211886.1263 131990.7742 0 0 159919.6752 128201.344 800351.4621 446074.9903 0 0 173447.8524 272962.6167 605965.5411 289241.4639 307264.5157 310864.03 0 246307.7227 367228.7682 211125.2775 277382.8285 0 550149.5147 240114.8634 152925.6728 0 0 0 0 0 0 0 - - - - - 644.0189 23.5 4 644.0608_77.8 724284.1894 0 0 0 183948.3119 1211895.312 40589.61409 75486.4292 352179.1834 271314.8418 270456.5193 43060.61384 742705.654 224519.9475 173479.873 313300.3038 331312.9633 121491.3034 125571.2793 257826.4603 1140320.603 352594.0449 220976.9699 165157.4086 711516.3479 1299536.397 141171.8204 238401.4885 296241.1863 0 225011.523 192277.8421 286673.4645 290606.7416 254496.9698 1056067.385 68561.80905 127392.2284 167093.0923 179493.1774 299349.451 329411.599 309888.884 451984.8283 1194192.2 0 0 0 0 1884773.22 0 0 537900.5844 254156.9064 177037.0589 88328.41596 785801.8975 155922.07 126711.1818 387570.7738 230313.1892 304565.3124 460704.4132 305199.4819 274444.7447 173822.7753 91014.01817 274414.9599 402625.7833 348200.7637 290905.8481 303697.8282 340896.025 552692.4942 276860.4216 496230.3138 383864.4194 227371.6233 420315.5124 0 336133.5488 290083.6617 357732.5418 0 308907.0774 167471.7729 198691.8986 222965.3245 172016.4472 419186.7901 139108.5123 266778.244 546512.7547 418431.6196 0 0 0 0 0 0 144451.7067 118616.959 331100.013 183040.8336 518834.4371 219472.3501 402709.5075 307339.3578 313015.4972 0 354511.5864 221900.1428 449878.6571 382326.9019 270253.9383 696074.6617 283552.1462 333127.9204 303448.6544 383835.9975 214111.8083 239139.8576 0 363121.6295 313104.0185 0 336915.0924 334788.6569 537720.648 233705.0349 408427.2134 406512.4593 300432.0026 224402.6013 386111.7646 262692.6802 262110.364 357223.4171 369278.8629 294796.2751 755132.0289 543330.9737 70044.74683 0 0 0 0 0 187137.7249 245740.6951 273834.7502 202842.3163 211169.6759 181147.0723 303891.6762 307577.3932 352864.5425 0 333902.4526 296537.6353 334653.8351 415664.7032 848790.2559 1196474.334 1772748.818 303355.0406 262948.5154 195857.0094 144948.2894 361925.0799 471005.6527 304933.8717 173197.9549 281509.9839 495825.6278 520531.0403 341658.8542 257876.2193 616328.4912 264579.062 0 256633.6551 314492.2 310600.3166 337587.01 387343.2622 314518.8695 0 326404.3966 0 442314.6659 - - - - - 644.0608 77.8 4 644.1135_23.7 0 0 0 0 0 0 0 127827.5373 221494.613 97716.62968 423271.8875 326014.1288 122788.965 125731.0625 299352.5225 129469.3111 157597.7223 201296.3088 274944.2931 803758.9083 0 0 0 149866.4712 0 0 184291.7033 321458.1459 203243.6417 0 215922.8886 0 0 337955.6688 494538.9361 0 176232.9462 0 0 321397.1553 0 107481.7887 124757.881 113773.3958 0 0 0 0 0 0 0 0 0 0 744435.1922 64895.33242 0 120546.1663 153711.7143 0 0 302769.5401 571297.9856 0 0 321558.7578 253050.5186 164961.4208 144695.1362 151635.205 322789.0364 391893.23 0 0 176121.83 117573.7197 132880.6945 111610.5137 0 0 251387.1834 154088.6114 164655.6824 376820.6604 1158490.909 203973.8443 235486.3472 0 132754.0738 82443.80711 193304.221 327211.3421 0 0 0 0 0 0 0 0 0 0 118729.0968 306002.5042 118707.6187 0 467415.2904 600785.9596 499619.7265 368422.9725 250490.597 346593.6964 0 117293.8579 86588.04197 0 0 161036.0059 400601.298 183403.0755 0 0 0 776242.2298 332309.953 0 0 46283.85538 0 115389.2605 0 115492.8605 502942.5067 569726.177 193523.4469 0 71726.2864 201861.7722 367036.1645 88346.50441 0 0 0 0 0 0 0 0 0 0 205959.2391 137665.3541 68043.1268 311839.8754 330909.872 0 0 0 107428.4158 119931.9242 314347.7182 172816.4768 0 205145.0226 335310.3318 903526.3032 273566.2857 0 0 0 216304.3417 694493.1272 219950.7636 279221.8705 289113.2264 234439.9652 222367.5362 459309.9422 228114.5925 284954.484 0 430422.6094 238385.4748 267897.8627 9627.157832 0 0 0 0 0 0 - - - - - 644.1135 23.7 4 644.1603_23.5 0 0 0 0 0 0 380370.9914 0 1281783.413 307437.4589 0 247785.2515 661417.6927 592981.0817 868362.2644 0 1153700.155 875881.6917 429775.9636 0 0 461613.0554 0 465191.5947 0 0 592682.6771 540097.1929 0 0 181592.2359 640604.4297 0 0 537483.8351 0 1381366.244 0 0 0 584346.8072 280005.5431 0 203648.2339 0 0 0 0 0 0 0 0 0 0 1848993.876 416447.4237 0 296344.9336 376307.3742 917182.9168 0 0 0 0 0 1298814.932 0 0 466332.0661 574249.2114 804475.5752 685224.7778 0 0 462521.7001 1074322.533 794063.4394 384282.5945 0 0 814695.8883 0 1663818.222 0 1243169.471 724013.6283 414532.266 0 0 210753.6479 855956.9496 754560.2412 0 0 0 0 0 0 0 0 0 0 249299.7237 463507.9085 165598.3483 0 224845.6541 923473.8541 1111251.883 333374.729 854503.179 0 444153.8855 0 1824336.788 0 0 1350791.475 370756.3893 0 0 0 0 775404.3691 702635.1244 0 827248.9617 1476772.521 882160.0863 270621.5303 0 0 867048.837 647265.9574 208360.2775 147516.7422 0 234126.8948 451346.9508 713554.801 0 0 0 0 0 0 0 0 0 0 100285.0163 61069.9391 117085.984 76717.76848 167126.6992 180165.2893 0 0 136440.7261 122965.2544 102089.2893 95685.45336 10294663.19 4373722.887 2416464.421 84014.76743 121801.0915 0 0 183200.7274 82888.20781 359517.5636 110898.3668 164291.4985 132778.3391 198000.5177 268712.8585 270476.3661 339919.4258 176153.5338 0 219052.5345 155795.1264 104548.7137 91768.64604 0 0 0 0 0 0 C10026;C10109 Carlinoside;Neocarlinoside M+ACN+Na;M+ACN+Na Multiple NA;InChIKey=XBGYTZHKGMCEGE-UHFFFAOYNA-N 644.1603 23.5 4;4 644.2451_280.9 0 0 0 0 0 0 0 0 46300.53207 92109.39818 0 0 31746.7023 0 8479.459984 12326.67266 0 0 0 0 0 37595.00154 0 7155.75399 0 0 0 0 0 7846.21871 46015.20304 7337.355669 15637.59287 0 121103.0837 73446.19984 8981.70213 4542.549955 0 42881.1553 9928.490055 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355673.3679 0 15745.70289 0 0 15886.72578 0 0 0 0 0 0 0 0 18694.80463 0 0 21898.40291 59166.31072 37958.62841 0 0 0 0 0 0 23153.40954 0 25030.27614 15851.04529 17937.50443 0 43509.49322 0 19528.56302 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26022.7702 0 45428.67928 0 0 59021.48419 0 0 0 0 0 0 0 0 23329.69734 61544.42057 0 0 55653.04067 0 21708.549 0 77343.82444 24921.08798 61959.73471 47421.79902 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25887.49929 4819.625606 0 0 0 0 16966.97556 47536.39115 235075.6227 0 0 0 0 0 0 5740.974488 6837.576136 39718.2582 0 12412.50875 6401.987927 99924.51309 61313.29361 0 15324.96765 0 5083.820468 2672.559925 0 26354.31371 17618.51588 0 0 0 0 0 0 C05928 (6R)-10-Formyltetrahydropteroyldiglutamate;10-Formyl-THF-L-glutamate;(6R)-10-HCO-H4PteGlu2 M+ACN+H Unique NA 644.2451 280.9 4 644.2712_40.1 894625.2471 0 1684491.555 2618683.651 0 0 85245.28662 0 461607.8705 604028.9645 0 0 0 0 244289.5595 0 1218125.778 0 0 0 0 0 0 203379.3104 0 0 0 0 0 0 0 557193.2976 0 0 0 0 681369.2819 0 359551.9066 331065.271 1814523.676 0 0 0 0 0 3264613.004 2641457.009 1207222.859 1446585.018 2938009.888 3455949.939 0 0 0 0 0 0 0 0 108253.851 0 0 0 0 3195653.604 0 0 466011.6773 0 0 134325.021 0 0 0 99661.83677 0 0 68108.06785 0 0 0 66863.03237 0 213842.8035 0 0 0 0 693611.9918 0 764603.8729 0 0 2484594.833 3868273.888 2019597.174 1273764.17 3226431.808 3819100.161 0 0 0 141432.2152 0 491890.1943 111424.3085 0 74209.60186 0 0 348468.9034 36447.34062 173007.0647 0 104998.6605 342101.6173 0 0 2373062.976 0 0 233321.7211 0 0 259337.672 0 0 1253666.867 1953456.889 0 0 2646891.746 653584.305 0 795278.3821 0 0 0 801692.3578 0 0 3030270.191 3694694.682 1621790.103 2056076.062 3525592.609 3079312.533 0 0 2080503.492 226037.8652 308965.0549 404886.0753 0 146214.6978 0 0 245560.1362 0 0 0 0 0 29151.41301 233955.9741 156549.715 0 0 171947.5867 0 650368.8969 1737351.413 123510.3429 158360.0014 116040.4451 114065.6001 2491112.404 0 0 0 0 0 1108291.737 63408.03185 0 0 3517242.874 3291546.389 2364285.41 544175.7662 C09418;C10685;C18003 Daphnoline;Glycobismine A;Lividomycin B;3-Deoxyparomomycin I M+ACN+Na;M+ACN+H;M+2Na-H Multiple NA;NA;NA 644.2712 40.1 4;4;4 644.2815_24.8 0 0 0 0 58026.87647 59453.95202 186066.738 219142.7818 515632.0699 0 210037.1577 1356496.491 464392.9153 196893.7256 121880.4734 243794.7995 68115.80229 185995.9632 957112.1813 161052.5197 170916.7614 103564.8844 91442.6134 1700458.126 77737.79638 47956.68517 154559.97 0 292653.1097 0 2095318.441 257902.4086 0 412875.8654 155893.2428 0 43654.25211 0 111209.0863 148725.2098 0 0 250973.2406 250292.2931 114295.077 0 0 0 0 270258.4516 450851.8946 0 91430.49872 138667.0873 127813.0122 132980.5982 34770.81346 131510.9332 657413.8345 0 76537.05249 351643.6208 139273.4556 0 318996.8738 1454062.878 204699.4086 339633.5774 513831.1394 309179.764 239957.4917 319008.6479 142376.7825 66021.06335 89302.3229 133365.7808 545963.1882 0 199104.1691 340130.1938 191760.0492 2448029.689 143959.9838 374139.377 399640.062 482284.854 482880.4993 121778.3449 494104.4086 168244.1478 2631815.816 110285.1021 0 60911.92755 0 0 0 212435.8162 0 0 0 0 102507.9971 572942.7048 541759.212 0 0 1083962.939 761800.3443 0 0 802409.746 450756.3676 0 0 218672.2087 372783.7083 2435782.273 707230.2267 1062642.153 59825.10348 0 0 453993.329 0 146474.6557 771825.5885 373426.5092 0 0 57765.38596 24855.8199 0 0 201078.4438 0 424956.1788 119304.3828 230106.7172 284000.3634 0 0 0 0 556058.1635 418901.0917 0 601925.405 0 0 162723.1869 136880.6513 91958.9576 326596.0726 172889.0143 0 0 0 152122.691 591725.9394 139856.0538 183282.9506 0 0 88555.32516 517749.0007 379702.8827 0 0 211398.6917 864278.282 792625.5316 327164.2425 0 119280.6536 203075.6061 136693.5389 733363.8534 0 360884.6834 244223.7787 364039.0516 311641.14 142864.0434 111571.3334 0 100274.0279 0 0 419367.8216 340835.5367 C08677;C10685 Delphinine;Glycobismine A M+2Na-H;M+ACN+H Multiple NA;NA 644.2815 24.8 4;4 644.2933_25 86558.23898 0 0 0 393596.4499 310529.1266 408981.0946 742828.5188 497150.5372 622717.4211 730209.5321 616101.1225 665498.4268 586486.8323 292570.6806 468864.634 372832.1 547508.5031 434721.3134 417008.477 561259.0582 176520.687 1139959.977 459215.2908 283115.9507 227886.0382 525669.6456 1780769.117 963731.078 0 839229.8807 520880.9472 502836.772 1099766.555 312384.5681 0 115121.1767 104611.2351 146394.3655 192353.8242 170155.9246 235869.867 512924.4084 531293.8578 243897.2493 421431.3797 0 0 262290.1295 788184.1649 1171357.142 0 237439.2941 546882.729 994229.1938 1242643.075 1396502.145 0 586829.3082 355667.9486 762671.2342 618571.1191 292870.8467 570759.4753 402991.3728 1071515.167 656184.1169 1600096.872 638590.2185 0 1466691.153 878914.7967 276494.3599 269290.7138 0 223190.1398 0 292314.8536 362744.8333 1863288.707 387377.5462 0 529427.3059 0 409444.9093 897928.1719 0 900085.2077 430861.3127 0 739800.2121 138174.2305 0 457447.7411 1380593.797 1406447.268 932118.6116 771741.3363 1486672.367 0 817161.071 1015394.89 299316.2118 650519.7132 1467581.646 0 421581.1885 794157.6685 1623911.003 1161519.483 0 261145.703 428175.6374 184126.7789 495190.8149 347746.995 0 624869.4476 585146.3142 178951.6441 1229787.442 271127.5816 1178586.999 437382.8859 1558884.127 380945.9093 236194.3707 0 289359.1448 733157.8597 0 947804.4167 501662.0463 446694.8483 0 0 0 517756.4378 1425159.923 469145.2439 742359.2207 657450.1716 1868484.272 0 1455004.63 741625.2256 1140810.87 930930.6113 526692.4528 464382.5707 471453.7626 480378.3546 339220.2114 347764.0386 434112.0943 311071.2004 0 0 469337.038 466160.7659 404843.1995 321522.0837 0 4281481.886 306565.8071 548435.048 366853.5631 550907.3255 529095.3436 437714.3834 436405.3025 545339.7989 277207.0544 255903.8363 307773.8248 477750.7113 263327.1332 851018.062 387417.0159 438988.6632 376073.8026 440109.6244 477862.3333 273449.8305 444465.5777 531566.3281 545698.7995 886097.3368 748733.6967 653443.5946 657288.737 C20597 Penitrem E M+2Na-H Unique NA 644.2933 25 4 644.4402_28.6 0 1185730.406 1855627.17 543711.1729 0 0 0 0 0 273100.2874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302984.157 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126266.229 386918.1309 0 0 2394990.478 878340.5276 1276010.571 1417489.099 2679932.577 1454030.719 807309.5753 0 0 0 0 0 0 0 0 0 0 0 0 616103.4144 0 146543.1948 0 0 377192.1086 0 0 0 0 320844.2276 0 0 0 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330175.5503 273336.1483 387265.2129 1005111.446 352539.4851 1894028.072 276907.493 426015.6352 910263.4017 364494.3796 321860.4171 331951.1403 1187466.438 2484276.143 321065.7047 0 653393.4081 0 0 0 1947457.622 1411837.491 498273.2618 980073.6393 1796813.177 1403149.982 294592.9281 422442.5923 421157.3138 1636612.776 316921.2677 327227.0646 466855.597 401571.7379 1112012.169 296716.8118 2353155.904 702651.5462 369599.8182 1247345.796 1497876.26 367672.4707 277268.089 276094.1937 1485650.718 313072.275 291133.2063 309155.9961 364391.038 316703.4433 287853.2942 268033.1674 305237.8165 319315.8164 470108.1385 272818.4633 378496.4085 1255332.313 543747.6382 0 448892.3003 1798823.777 1079446.459 - - - - - 644.6863 67.1 4 644.7771_24.5 0 0 0 140546.1046 0 0 0 0 0 0 173884.2389 0 0 1003689.031 0 99534.36168 0 0 0 484384.8117 0 0 0 279931.5577 0 0 255820.9648 777567.9933 773877.08 3435350.916 422272.5301 0 0 0 523246.8701 2570681.325 362806.4273 0 0 537348.049 0 0 0 0 0 0 87741.82398 40941.33259 0 0 0 244940.7354 0 0 1323597.089 0 0 0 1650911.938 736427.7026 900644.4749 342746.3844 0 0 0 1082367.022 0 582702.0472 1059759.36 0 1493778.941 355502.0729 1067603.041 0 0 335593.8797 0 557236.4897 0 125415.0806 0 0 1393152.285 728251.248 650894.6956 680845.5181 425896.7764 0 187481.1155 1062139.257 545375.4468 234368.4636 0 0 336818.9694 501600.7197 0 0 958241.4832 0 0 0 468991.5593 584738.2825 276676.2531 428960.6589 1558934.849 1242424.175 1358764.262 1003828.486 0 0 140912.7637 121926.5625 2943636.111 164151.3616 988915.4147 1484954.376 772451.4316 789993.2626 0 0 2065203.425 319565.1875 0 1463520.144 951287.2164 1755499.92 1284272.309 472000.7858 422316.6729 685560.8215 884578.8946 1333643.216 0 132557.993 0 527351.8366 387577.215 957141.3171 757358.5086 0 450007.6977 0 0 0 0 0 0 0 681602.6325 210693.1448 318824.6635 597257.2216 326429.2129 358723.0903 2350639.828 4045334.214 481827.0503 0 366927.9384 220013.9345 0 453693.0709 545988.4159 0 0 0 0 392015.9329 423096.0954 927823.2644 437219.68 598619.9632 1012384.913 2004197.177 780952.2645 378949.3282 631304.6635 326226.9045 523284.9825 565564.0486 402670.2537 0 0 265095.1607 0 0 0 0 0 C11322 4567-Tetrachloro-2-trifluoromethylbenzimidazole 2M+H Unique NA 644.7771 24.5 4 644.8308_66.8 0 0 0 0 1832465.334 2376572.656 1767709.581 2677075.668 1635342.309 1811705.382 1544760.54 0 0 1193142.134 1232969.205 2112309.71 1370918.579 0 1406019.941 1065585.044 2248762.405 1086405.501 0 1008964.766 0 0 0 0 0 0 0 1159713.394 1077136.633 0 0 0 0 0 200693.6123 0 1014186.302 280670.1 0 0 0 0 727278.173 0 0 0 0 0 0 0 2150304.584 0 2282073.314 0 0 1111751.202 0 0 1178510.488 0 0 326838.8385 986956.7417 0 0 0 0 0 6604.543166 0 590067.6698 1513698.692 2329321.913 0 0 0 0 0 0 0 0 0 0 0 0 1680653.86 417923.4452 0 0 791901.9789 0 752729.9997 0 133949.6694 0 138906.1685 0 0 707279.9014 0 0 880422.6969 0 0 2627929.618 0 1877556.47 0 0 0 0 0 0 0 0 0 0 0 752555.755 0 242701.0529 542860.9597 0 754667.1878 1464144.634 693387.9192 0 0 0 0 0 0 0 0 2791114.35 418913.5776 0 0 0 0 0 0 2276102.612 0 0 0 0 0 0 0 287793.0467 0 0 0 0 0 0 0 0 0 0 0 0 1627348.112 0 0 0 0 0 0 0 1229361.276 0 638691.7859 307176.4863 0 904424.4822 1138135.76 330948.379 0 0 0 0 532364.7271 157279.4093 380624.5195 273179.6009 C14194;C14196 3355-Tetrachloro-44-biphenyldiol;2356-Tetrachloro-44-biphenyldiol 2M+H;2M+H Multiple NA;NA 644.8308 66.8 4;4 644.831_12.1 602571.2427 57203.28278 51984.04558 63383.08081 30155.08694 29193.38598 48376.95439 37799.09891 37117.58528 36359.11277 31819.39397 41775.87776 43630.30172 29645.73317 78672.81495 26100.49412 134529.2847 0 27266.56366 48443.08202 869519.0783 27675.58586 56907.27613 37282.33429 0 32989.16894 0 0 0 0 0 22755.49067 0 360807.2028 51694.16714 0 0 0 42947.07789 62357.675 36501.05915 123246.2579 28406.41018 30218.07921 56914.97202 67067.13088 45067.43754 45573.37091 45077.98376 0 0 38516.06492 40531.19217 65473.11767 40415.63443 0 121891.6875 87523.95972 0 651016.0741 0 50832.23736 174676.6085 0 0 0 21334.81652 0 34594.23496 0 0 0 13514.22059 38472.55244 32282.36684 298042.3423 0 0 0 55542.99856 0 32831.14722 684528.0564 0 0 0 40867.1656 41573.35179 0 0 18620.16072 105720.0238 38754.31359 32786.92142 39732.75001 24592.07059 32986.1753 27600.42758 0 22750.06716 720494.2756 0 32647.26126 56567.19866 41283.52505 33392.56276 67818.30744 54044.17088 78597.49136 565331.763 0 634582.1644 101941.2369 0 0 0 138987.5327 0 38806.66524 43518.65143 53874.15343 41307.25746 37461.05042 130860.1541 144139.0225 37510.07147 0 55969.99779 28721.68681 185331.3578 56548.91303 0 0 0 0 46097.05485 54379.14805 0 727782.8496 41795.65235 55656.67807 54646.68885 0 0 26871.7258 29153.04733 40448.95509 55492.69482 17055.87718 41932.33875 13166.66101 104494.2108 42126.13483 49915.81654 65741.64359 76946.53367 0 1112151.208 127882.431 0 95866.19485 0 0 99339.9511 320418.5735 0 171256.1908 47162.27604 53396.47582 0 0 68645.261 0 0 0 66469.2737 49983.3128 56074.85004 112002.6581 0 48358.8006 375707.2125 79839.66871 208888.4224 0 0 81077.1001 59971.22491 16302.68031 54573.56965 65879.70412 C14194;C14196 3355-Tetrachloro-44-biphenyldiol;2356-Tetrachloro-44-biphenyldiol 2M+H;2M+H Multiple NA;NA 644.831 12.1 4;4 644.8687_70.2 599473.5205 0 45303.56629 899116.9755 120171.5851 0 0 0 0 108799.8076 206116.8359 140709.994 109182.1249 0 0 115332.7337 0 106780.2865 97833.24924 362815.0163 0 410430.7869 94151.65025 116209.1379 181765.3345 219299.7173 155920.9435 1536794.291 1106370.026 0 132162.2587 233606.2106 496382.6124 814281.5299 121898.0948 0 178355.7079 135149.7911 234087.1481 0 131768.1069 159541.8363 152015.8056 0 151265.6351 126841.374 0 189476.3328 0 0 0 0 179360.2929 183433.5557 166182.2626 176751.3283 1402638.23 178975.6902 165931.5199 155703.1443 163076.3834 348770.6102 307849.5986 1321646.708 204129.949 181460.5895 696474.8168 198449.7129 168594.6815 180441.9473 171149.1227 219957.1021 182211.8381 190750.4757 160560.7942 0 228941.5588 153414.6275 179173.0521 182595.7878 183756.4523 186457.813 162713.6553 180155.4542 208947.2777 249466.7092 167253.1428 186331.4622 214538.3827 303763.9293 186285.7539 192093.6468 213261.1621 199204.8793 645865.4406 0 0 0 0 0 179885.0697 161102.9819 195769.4068 138931.8581 146986.023 196943.4954 88897.36213 448792.1742 0 0 236575.2328 67297.46156 252257.2269 145083.7496 93698.63532 172713.1367 82935.73961 181852.7091 174391.001 527037.2728 123128.2917 131049.643 204584.2313 162947.3836 90870.8303 150429.6001 105045.661 266430.3922 0 88554.29509 213196.7128 175766.5999 185593.5554 201091.942 594205.969 166229.8357 168723.7333 577163.3643 2233045.549 370228.1565 187245.1901 169913.643 0 0 0 0 1084967.315 0 164311.7303 171888.66 221003.6127 145991.7714 144583.0314 149250.5721 207164.6038 173205.4912 0 0 141145.1669 388137.782 226514.179 240380.5228 0 0 0 138658.8754 157066.3854 159527.7189 142974.6274 361335.6709 227021.4601 189228.1264 127379.0512 147451.2197 205131.5178 411576.5064 0 150486.587 279413.6349 139730.8806 155993.1918 192640.2405 199492.1999 167723.0522 190391.6442 195725.5238 150790.8368 0 0 0 0 - - - - - 644.8687 70.2 4 644.9455_26.6 0 6880460.369 0 0 0 0 0 1162810.263 2174776.257 929607.2591 1157502.715 2002748.722 2951920.639 1543756.739 1427990.714 2042739.98 2252177.876 1429380.284 4003304.423 1961293.283 1147478.15 1649665.064 0 1783386.465 0 0 1438916.403 5079350.245 1195979.473 0 5797722.347 2205206.526 0 1647543.259 1422302.879 0 1214629.779 1318365.545 939439.8002 1596803.588 2894105.876 1636927.296 1441882.071 1188961.93 0 0 0 0 0 0 0 0 0 0 2654993.167 1899948.418 0 1436605.549 3132683.254 2385770.786 2341910.827 892270.7823 1528495.837 520624.0777 1520739.858 2731296.833 1221701.903 1510632.894 2177912.926 620321.1159 5740864.142 1778434.291 0 0 1182137.15 3291382.48 3205870.79 631305.5181 1952488.982 706657.0834 3654835.979 1482272.947 4157385.22 2919054.252 2001687.038 2554913.855 2542112.457 1307383.824 1596134.429 953578.5595 1619350.402 1796831.82 0 0 0 0 0 0 0 0 0 0 1703616.456 2317791.249 1149360.095 860663.9846 1999873.872 5311267.151 6598325.608 1205534.617 2234088.707 629515.8296 2245258.683 1244580.37 3904808.942 1478140.401 1907861.381 1777672.185 2419040.696 1103366.442 0 0 1123964.848 1374001.947 2396643.13 1208977.344 1252129.945 1851637.87 2565561.716 1681256.15 1270042.547 1328227.713 4605553.549 4033184.832 1051557.171 1497362.613 1131528.223 2245731.329 2657416.888 2354448.587 0 0 0 0 0 0 0 0 0 0 2902592.511 1120296.399 914810.4551 731477.0318 1813868.681 705981.1572 0 0 2767079.759 953139.7313 1148248.632 1635434.495 0 1474900.91 3631507.67 2365061.138 2293230.378 0 0 1922478.497 1409458.137 4076310.228 1607185.293 1785510.964 1581383.553 2347107.425 1239191.053 7367076.575 1763166.486 3504183.859 3249993.483 3617930.702 1417287.696 1096829.022 673993.4972 0 0 0 0 0 0 - - - - - 644.9455 26.6 4 644.9549_44.9 5866961.133 5898542.387 5123873.915 5075508.062 13504726.95 13336591.43 11009547.49 13201595.76 13405607.39 10489690.49 10761576.37 12789727.65 16532722.4 12046104.95 16400801.48 13477240.73 16764236.66 18022032.15 19376081.33 13743746.38 13052291.93 19317664.53 12248715.06 17254081.77 13125716.52 13657728.45 14679166.62 19614994.62 12481581.32 26529960.92 18131408.14 14969552.49 9703869.832 17300746.94 17982749.88 25617488.21 13218600.27 17937232.92 14044962.93 20777605.4 16883404.06 17180819.63 13060177.48 13266882.06 13575365.47 12384194.98 5145512.619 5037538.443 5216572.846 0 8570768.971 8551006.549 13913196.72 13649325.63 21660976 11519536.94 4788505.547 16312757.86 15965551.23 7345479.931 16166081.78 14962443.46 28095670.4 8812354.582 14375788.57 18117021.65 11495697.5 14362614.11 11466937.45 8600521.87 23735601.45 21749935.24 11819338.47 10781119.15 14111188.71 15510393.36 23267793.4 10964366.25 12300336.48 18189894.28 14940147.32 19898590.03 15989405.68 16790973.58 17521562.47 11467582.87 12986502.2 17702024.85 13965903.3 14665056.44 19675438.2 17524387.88 12220393.28 12368107.75 8309825.054 8758331.966 0 0 5173316.562 5024064.436 10079767.08 10317009.55 12823199.67 18619033.12 13854334.46 13996865.35 15792924.56 25878944.44 22996137.51 10102024.84 29096412.26 7346208.323 17451281.52 12139226.09 17285688.48 17615741.61 14585579.89 14771806.5 14269006.03 15527188.03 9815802.402 9804836.416 14711090.99 18938642.01 19254467.31 14756182.08 14938521.78 22587481.36 16860298.33 13696444.37 14200305.33 16899309.88 19389511.79 19959030.91 11666977.74 13252973.92 12212242.8 14909837.31 15161096.62 21947162.31 10893632.29 10271820.68 4961579.06 5387960.435 254477.9437 4059840.554 5490128.355 5419304.261 10358000.87 10281879.29 16089387.32 12861708.8 13248284.01 12542036.42 15082235.45 13652403.07 29916325.36 29149856.15 16521913.67 10444732.41 16750465.63 12830487.45 8298606.901 16400294.15 19732789.17 16693125.45 16889005.5 10293067.25 9882021.799 18187987.7 16255212.86 15521499.04 17642057.09 13414720.84 14869812.26 18257872.94 15272307.12 26821930.82 17791058.53 15610946.16 14760418.01 17699788.62 15837981.55 12285609.96 12248204.7 10525387.36 10661791.59 5835225.898 5675111.941 4468226.167 6265067.727 - - - - - 644.9549 44.9 4 644.9638_59.8 1905578.84 0 1943479.454 1774567.516 4116381.782 3928900.326 2374930.266 2203187.064 2461030.706 2435384.169 2781780.204 0 0 2149019.784 3239133.388 2413654.653 3954765.336 3080273.255 2035861.276 1698272.388 1877828.219 2649548.94 3685093.629 2836397.986 3957276.978 6037927.679 2399922.752 1426938.555 2001909.463 0 2437458.637 2369274.801 2643181.786 2996956.922 3049702.306 0 1734077.348 2768191.141 2552411.63 2822841.5 2855950.973 3212543.02 2037161.52 2131141.11 3791850.127 5454994.924 1659300.824 2879086.324 2953153.893 855011.0423 3427414.236 3230176.238 4667453.038 4897179.447 2601799.804 1979989.715 2335065.976 2626813.893 2912602.733 792568.5407 2499231.685 2976936.786 5634750.069 2545363.992 2532837.736 2554372.772 2179816.747 1869774.782 1106829.638 1822455.087 4130236.943 3412049.609 4091043.527 3963623.369 2018276.406 3606677.692 3945163.095 1691105.647 1997837.709 2602739.942 1997426.738 2876064.338 1896347.553 2687494.315 2887335.964 1724465.7 2033986.433 2623395.401 3150262.465 2568075.975 3716888.866 2634927.642 4603340.341 4539743.028 3258536.146 3296682.505 578175.4349 431067.2244 2301107.628 2738558.357 4487747.208 4105343.772 1302152.753 2509162.428 2719948.898 3366317.283 2333066.479 3507202.374 1477456.047 0 7850389.569 1434175.149 3831917.876 1613219.544 2391010.145 3772367.299 2816271.343 2481988.436 2168954.858 2865693.678 3864687.125 3970208.998 2541741.902 3664857.424 2840732.178 2123500.041 2887616.474 3950935.715 2687203.178 1945363.632 2607424.66 3128327.507 2565118.863 2552929.718 1822149.929 2509672.35 1795475.445 3053295.662 1993876.053 4566293.735 4328111.87 4407856.445 2597128.629 2669872.767 745650.6271 165441.5569 1264300.703 1197606.979 4526175.67 4405356.174 3592715.838 2783838.493 3326309.759 2866131.356 3198846.659 3848655.271 4734814.879 5396917.185 2466037.578 1568477.411 3211767.742 2102540.315 2880349.79 3804790.004 2313776.02 3419402.68 3212387.064 4095418.24 3908481.771 3940039.453 3778780.684 2866176.617 3907809.568 1322542.596 2383065.343 3004248.422 3442921.264 2464849.124 4421106.559 2056526.239 2081623.156 2506563.342 3576574.008 2033022.443 2390026.227 3764526.399 3325365.986 962141.4994 955644.8832 245574.6317 2109965.019 - - - - - 644.9638 59.8 4 645.0484_24.9 0 0 0 0 0 0 48710.84319 298851.0537 59704.22327 0 0 0 0 0 0 416630.4225 0 0 1109369.609 0 727551.5762 0 0 258341.7241 0 0 0 211752.6248 0 0 104794.8097 2307596.996 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358204.3173 0 592708.7999 0 0 0 0 0 0 0 0 1914208.854 0 0 0 0 0 304142.5645 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1532220.307 0 0 0 0 0 0 0 0 0 0 0 111685.5563 0 0 0 0 0 0 1041419.611 0 0 0 0 801170.4828 0 385526.2812 0 0 0 0 0 0 0 2420882.861 74226.19076 0 2596697.723 0 296171.0019 0 0 0 0 0 0 0 1814493.852 0 317388.8601 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401445.4213 0 0 0 0 506769.1001 40752.74588 0 0 0 0 0 0 0 0 0 0 0 247176.6754 1475785.858 0 312759.6618 350762.7301 738386.9358 0 906862.622 0 0 815662.522 0 0 0 0 0 0 0 0 - - - - - 645.0484 24.9 4 645.0569_78.3 1847566.745 0 238649.0761 389137.9138 3151042.816 2433747.085 1365302.003 579444.6419 1280514.595 2192550.473 3714788.311 2911294.945 1884252.988 1778167.051 1809842.781 2993008.322 1605145.388 1473209.188 1855503.702 1748898.905 2160585.733 3727986.583 1726574.056 1863203.721 2310662.934 2369683.885 1984727.595 2076741.147 2543776.852 2536605.86 1085159.148 1675827.752 2243168.91 2284698.361 1819842.238 1535794.068 1796805.343 2512758.015 1658941.69 1863855.377 2169501.869 3272371.346 4867480.989 2528997.35 3287229.108 2464416.215 329958.9008 385940.6388 0 266554.6979 616644.6613 598680.0032 1065929.009 961348.1613 2034090.175 1702863.428 2218107.705 1869296.1 1670375.939 1542966.805 2044882.254 1535605.142 3041105.354 2906121.022 2624657.731 1694249.488 1636432.01 2361415.015 1978517.26 1324657.332 1860108.793 2761044.712 913008.1368 1084242.903 1432671.041 3116349.17 3549672.992 2370335.81 2657761.375 5004552.347 2466404.187 3520486.738 2377978.655 4849919.934 1162576.865 3141919.589 1395802.823 2734178.004 1519787.245 3840742.916 1539564.099 1998547.992 2373445.517 2546125.72 369388.1437 483533.244 283500.1743 503902.2146 468410.3863 397400.4838 790905.012 744932.6689 2426754.112 2106111.6 1640263.168 2340087.755 1514411.772 3588240.11 3373159.987 771275.0678 2313701.938 2482959.092 3256675.44 2031295.726 1985055.417 2301806.416 2153673.922 2362292.384 1728781.961 2961608.69 733839.1032 728390.0131 2816570.613 1481239.299 3069382.857 2563314.458 1117948.593 2527972.004 4250891.192 3537988.399 2772301.009 2205553.523 3419963.124 3062490.246 2829483.242 2479233.155 2621736.726 2093427.406 2020110.786 2628856.477 1771908.737 1843386.528 522661.5097 504838.6402 287868.1687 452989.6347 650119.7911 694172.8138 1034494.482 968569.7177 2623764.156 2057513.677 2201850.107 1306185.763 2061474.269 2242847.689 1921264.619 1871101.667 876924.5751 2766929.344 3309957.331 4309993.168 3766524.34 2863969.556 2125413.663 2046137.759 2221932.16 1005470.65 967943.3428 2658293.743 3107263.697 1562810.113 1207368.232 1970677.508 2410649.547 4952796.486 2967121.601 1855559.007 3468970.913 2294107.352 3226365.942 2134373.202 2677670.768 1497232.313 2361956.911 1936599.544 1718997.555 692727.8701 598350.1474 437268.4188 1275196.859 - - - - - 645.0569 78.3 4 645.1165_24.6 0 0 0 0 0 0 0 0 670349.9569 0 1026596.726 0 1386171.237 0 1140928.134 729771.1344 0 656936.7042 0 949615.4247 226553.3973 0 0 1406808.104 0 0 108340.3374 2172273.102 0 2067213.559 0 0 0 0 0 1074812.066 313458.3021 621673.7391 1018657.123 0 0 699153.2678 0 0 0 0 0 0 0 0 0 0 0 0 648044.4502 230669.5148 0 962799.7684 912026.9543 660893.842 0 0 729180.0763 282718.9503 805229.7367 1764463.381 850933.4407 250083.3932 1593718.572 0 0 0 0 0 0 0 0 245480.5577 438315.0557 2500692.27 0 232461.878 778988.0959 2508244.819 0 0 0 886980.0391 0 965143.783 0 0 0 0 0 0 0 0 0 0 0 0 118561.6365 1926290.456 0 0 0 1707365.319 1489926.274 0 0 1662772.149 1247263.312 0 251036.6291 947562.501 1305603.512 725692.7836 0 362771.2128 0 0 1009401.855 1525009.291 1101482.899 690915.9344 0 0 321183.5416 417016.6785 0 0 532551.6564 346869.1746 0 1314984.139 0 0 0 670225.2064 0 0 0 0 0 0 0 0 0 0 0 372543.4392 301225.0071 3187568.753 318131.9897 0 914411.1961 2258469.932 0 0 821839.3848 1252524.876 0 428529.3014 271402.5931 0 439632.343 0 0 386880.1088 0 0 356738.3601 0 384534.7877 890629.6402 982661.2327 1264989.397 0 667006.4535 1080892.953 738989.5257 979831.3444 0 0 0 0 0 0 0 0 C00364 dTMP;Thymidine 5-phosphate;Deoxythymidine 5-phosphate;Thymidylic acid;5-Thymidylic acid;Thymidine monophosphate;Deoxythymidylic acid;Thymidylate 2M+H Unique InChIKey=GYOZYWVXFNDGLU-XLPZGREQSA-N 645.1165 24.6 4 645.1984_23.7 0 0 0 0 0 0 0 251439.4238 0 0 407480.5901 0 94766.85505 0 778261.9225 0 0 0 405387.1529 0 86242.54316 0 0 205117.9125 0 0 270527.7483 0 0 851236.0395 0 0 0 0 51434.30263 576111.5289 87607.11744 0 0 0 1682361.644 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1230277.869 0 0 0 0 0 0 0 0 0 0 311178.2467 0 0 0 0 0 0 0 0 681160.3767 0 0 0 0 0 0 0 0 0 0 0 0 0 85056.05638 0 2621037.661 0 0 95933.89972 0 0 142437.9655 263334.3142 0 0 0 140308.4551 0 0 0 0 0 330363.8408 0 0 0 0 0 0 0 790917.9213 0 0 0 0 0 778059.9013 78050.49771 0 0 0 0 0 0 0 0 0 0 27295.83723 0 106573.728 0 0 371734.3874 628027.8002 312876.3799 0 0 363980.3316 0 0 408612.6712 1315563.922 910399.7445 232166.3612 0 0 0 641928.5228 0 357943.8681 273875.2233 0 0 0 0 0 1792008.183 0 384298.4227 180883.7154 0 0 0 0 0 0 0 0 - - - - - 645.1984 23.7 4 645.2541_24 0 0 0 0 0 0 801384.1915 617247.4204 487452.7809 0 588652.1322 203263.8517 588220.6532 0 128276.1051 293238.3608 392283.7346 376434.9058 177388.04 0 121992.0239 0 0 655310.2843 0 0 477624.7479 190844.5676 0 0 1525714.359 617346.821 0 457729.9122 98450.41835 0 28119.0489 324589.3792 203473.7966 273545.8923 264814.6836 0 109280.3325 0 0 0 0 0 0 0 0 0 0 0 195132.7402 0 0 0 0 915341.7752 876608.8801 211211.6495 0 0 494373.9237 305804.07 318157.7666 0 613050.1239 0 370387.5976 312214.3028 0 0 517921.766 242589.6376 671446.922 835624.3261 271864.4983 440493.148 234165.9924 342364.1988 504189.7202 314667.8207 275441.1792 1332492.189 228695.5715 0 324750.5665 380874.6884 824070.2224 211513.8888 0 0 0 0 0 0 0 0 0 0 163276.5182 213309.3319 889039.2194 518360.8577 305328.7324 579570.4274 1562675.424 102098.8264 0 83123.84361 380419.8267 333259.5462 350765.1687 887351.5757 0 0 177735.0888 270841.3134 0 0 275166.7278 800639.0541 221011.3844 150925.1384 677064.7418 225497.8097 281656.8754 190041.0829 0 51373.34128 993844.135 1892842.502 743074.3841 175146.4859 0 0 528428.3669 460677.3205 0 0 0 0 0 0 0 0 0 0 284856.9804 237469.7974 345445.7265 296564.3413 1855940.67 542978.8139 0 0 289629.8068 253083.922 0 352171.0727 691524.1979 2148803.133 333401.0208 142911.8032 238143.0504 0 0 421129.6493 382420.0449 543079.2415 656117.9296 270695.9673 393721.0977 680451.873 442826.9006 845404.0271 1052318.405 284103.5578 159558.9387 237526.692 258675.6861 213671.468 0 0 0 0 0 0 0 C05346;C09318;C10514;C11324;C11325;C16611 Allosamidine;Abyssinone I;(-)-Phaseollin;Phaseolin;6-(33-Dimethylallyl)chrysin;6-(33-DMA)chrysin;8-(33-Dimethylallyl)chrysin;8-(33-DMA)chrysin;Citalopram alcohol M+Na;2M+H;2M+H;2M+H;2M+H;2M+Na Multiple NA;NA;InChIKey=LWTDZKXXJRRKDG-UHFFFAOYNA-N;NA;NA;NA 645.2541 24 4;4;4;4;4;4 645.2825_23.7 0 0 0 0 0 0 98447.98809 0 183871.4196 739170.8258 250253.517 662130.0149 166935.3484 593587.4688 455589.5258 192527.8603 128707.3926 0 482901.7029 369869.7781 100249.7875 176411.609 0 0 0 0 71269.14743 42101.85973 233039.8763 0 273146.6105 155467.0085 0 107733.266 144279.4016 0 747642.728 0 0 310065.9242 110581.1355 0 152864.2531 215433.4907 0 0 0 0 0 0 0 0 0 0 201649.3147 580892.4235 0 128123.4001 253364.705 0 0 559857.1743 632110.7799 0 0 74351.16711 0 360392.6455 0 105654.7931 207678.5294 87292.56233 0 0 162956.2096 0 378862.8106 0 233203.6504 0 249069.2611 0 0 0 567493.9521 330173.7227 1083628.691 156397.5565 0 0 0 486882.3823 0 0 0 0 0 0 0 0 0 0 0 220835.9467 138638.3711 0 492503.9782 195038.3267 280219.9876 1704741.04 0 0 0 280170.1017 198987.9727 0 0 386814.0483 771184.0743 2050212.001 0 0 0 1609928.098 143290.5429 708926.8515 0 86664.2454 896313.4363 91886.80708 0 0 2121856.641 0 505929.8887 437092.8771 0 264311.3247 134552.6726 0 0 0 0 0 0 0 0 0 0 0 0 154603.3056 110873.6191 136429.7233 0 274199.7116 0 0 1012060.504 151961.1707 437753.6724 0 0 0 257030.2337 117514.4044 158084.9828 0 0 319564.4961 333587.1132 650795.4384 485458.5497 222773.3864 702129.1328 344623.9817 0 202173.2903 224834.2067 246336.1165 152320.3093 273676.1835 221214.7045 152340.1464 0 0 0 0 0 0 0 C00413;C07544 Streptomycin;Ergotamine M+ACN+Na;M+ACN+Na Multiple InChIKey=UCSJYZPVAKXKNQ-HZYVHMACSA-N;InChIKey=XCGSFFUVFURLIX-VFGNJEKYSA-N 645.2825 23.7 4;4 645.4646_25.8 0 0 0 0 0 0 4385584.031 3594461.321 4385100.32 3190666.138 3820347.975 4373103.05 8864932.161 5107421.654 5197254.836 4204501.584 3878697.854 4273171.954 7354803.117 4490269.87 3492325.921 4009578.155 0 5534634.779 0 0 3593386.115 9480610.027 1756191.924 0 7244119.958 3419237.741 0 3136362.522 5115599.181 0 5036079.479 2996811.782 2861924.65 5317707.301 4204522.615 3354404.201 3219567.018 8007443.282 0 0 0 0 0 4073475.294 0 0 0 0 7240481.417 4918962.138 0 3204933.917 4881289.457 3889570.137 3957399.123 3509497.876 7715893.373 2024736.345 3546897.747 6979586.988 4872347.668 3791948.455 7727269.724 2162646.452 9437020.05 5107914.284 0 0 3171575.202 4749790.804 4669471.009 3832964.098 4300193.407 3406537.324 5169091.345 3539351.104 6715485.588 4423101.857 5267309.644 3749094.868 4170711.393 2748583.017 3853264.409 2796448.765 3579790.031 4898847.57 0 0 0 0 0 0 0 0 0 0 3570696.072 5202797.204 2825239.609 1923431.741 4843136.117 8401786.454 9188927.711 4343529.604 3221647.083 2608422.931 5514873.273 5761204.92 5346896.981 3686249.934 5037992.366 5345046.966 5210006.598 5381425.553 0 0 3969828.542 3989101.415 4448719.925 3923808.8 3325468.141 6646931.819 4766495.801 3612131.994 2881313.929 3481508.063 6530094.901 6877834.721 3104809.537 8350989.395 2963341.626 3411848.091 4542557.511 4674394.963 0 0 0 0 0 0 0 0 0 0 5893247.999 4562894.372 2711083.112 3706582.041 5268622.596 2433083.211 0 3629343.911 4812344.18 3089286.786 3718520.168 3189274.413 0 5796830.342 0 5820555.038 5191081.098 0 0 6790878.55 5018521.553 7493207.687 4028092.138 4654209.457 5260612.987 5526199.24 5490826.816 9723034.192 4432079.363 5330019.002 4650248.645 7180511.008 4797473.079 3313012.419 2333943.894 1369683.278 0 0 0 0 0 C05200;C08467;C08470;C08545;C15888 3-Hexaprenyl-45-dihydroxybenzoate;Asimicin;Bullatacin;Bullatacinone;Squamocin;3434-Tetrahydrospirilloxanthin M+2ACN+H;M+Na;M+Na;M+Na;M+2Na-H Multiple InChIKey=VEPICJBQCOUQPI-IRVXXIIISA-N;NA;NA;NA;NA 645.4646 25.8 4;4;4;4;4 645.4953_26.6 3787505.898 0 0 408944.5032 0 0 0 0 0 0 0 0 925207.9953 0 0 779572.0419 0 0 1243280.144 0 0 623175.0046 0 765965.5739 0 0 727915.3382 943919.2176 746815.6882 0 0 0 0 696263.829 0 0 0 0 600177.6404 883298.4253 0 0 0 0 0 0 0 0 384504.311 0 0 0 0 0 0 0 0 731661.3954 0 0 844735.4908 0 0 0 0 0 954570.3336 1032207.136 0 0 0 1270185.302 0 0 841340.8133 0 0 0 0 0 2056213.523 0 1331340.073 0 0 671540.3231 832672.7902 0 545264.9778 502636.6101 0 752827.1444 0 0 0 0 0 0 0 0 0 0 518804.9881 960772.3662 0 0 1733172.571 1635488.304 0 0 0 0 699369.2156 0 1446537.096 0 0 0 0 0 0 0 0 0 466879.0425 0 364944.1523 0 0 972821.5437 0 0 0 1556517.799 0 0 0 281117.4979 782576.7735 626361.9593 0 0 0 0 2739949.28 531737.8138 0 0 0 0 1045324.346 717474.0698 427435.4138 0 0 0 0 0 0 0 0 0 0 0 0 873472.1322 0 0 0 0 573461.5078 1952799.747 632428.8831 747650.5121 953582.3966 1227118.776 0 2515836.017 0 1242597.4 917696.6585 0 0 484396.7625 0 0 0 0 0 0 0 C16841 Squalamine M+NH4 Unique NA 645.4953 26.6 4 645.5909_23.3 0 2650677.196 0 0 0 0 372227.2051 0 109073.7753 0 0 809693.8784 258644.9153 105256.4813 603298.4714 0 0 0 244493.5185 93446.28926 0 110376.2505 0 41650.18234 0 0 439840.6654 0 305614.55 0 274670.6057 39049.66463 0 0 0 0 0 0 0 190488.4491 371786.3976 0 144802.82 263765.4233 0 0 0 0 0 0 0 0 0 0 439143.2489 284950.1754 0 78823.63333 81091.32479 65347.34308 879935.6532 0 271648.0105 0 0 163580.7731 154924.9382 141234.1782 215955.6486 125200.3612 230424.7193 192323.7764 0 0 221250.8511 228670.7185 180679.5142 101733.789 111474.8603 1708258.29 275140.6027 94147.36088 0 154488.9945 469974.0749 89799.83156 152690.3067 0 186854.1685 0 369813.0791 141671.8029 0 0 0 0 0 0 0 0 0 0 238065.971 223286.5108 0 0 423527.4739 507966.4212 192030.5712 148422.2092 50124.94799 370969.1143 163589.4706 97838.02425 220138.5172 0 113532.4086 1884046.379 255378.3805 0 0 0 301109.4368 253250.6814 186374.3816 420449.6822 0 103766.0941 91551.77597 0 157626.7733 237490.9647 301673.7572 382962.1409 0 96370.41239 0 132166.6156 87942.93868 138786.1538 0 0 1689908.517 0 0 0 0 0 0 0 169841.4435 0 184600.0035 109306.2202 225884.0933 591541.4804 0 0 426583.2625 35409.64886 681031.2327 0 0 0 129302.2863 316313.9678 163945.9754 0 0 340972.8424 0 335692.5922 110458.0861 328132.5765 176619.9595 0 56951.91331 429029.8039 487795.7197 209786.1371 274498.1715 288181.9531 574583.4545 0 0 0 0 0 0 0 0 - - - - - 645.5909 23.3 4 645.6184_23.8 0 0 0 0 0 0 103187.3069 148397.8916 475652.6128 335616.1116 341616.476 315291.4255 580740.0219 366210.1961 523469.4163 473421.9108 459054.4375 518699.6932 462314.1875 405688.5486 565922.5872 209718.4796 0 559452.4973 0 0 269100.5441 854143.3174 167540.3584 0 392843.2363 123481.0294 0 473584.6347 409084.0117 0 461472.8979 261493.6922 441187.7399 293522.9758 444170.1344 575373.0952 322383.424 289827.0992 0 0 0 0 0 0 0 0 0 0 1399011.905 393709.8059 0 286878.9932 283584.2332 540261.0138 394707.5631 416982.8668 544518.9051 62856.70507 329050.5541 518875.8401 208484.7009 296480.9724 297078.2152 232733.4642 548604.3281 726786.4673 0 0 141245.0426 382087.3905 465573.9055 137003.4719 266126.1293 271037.7235 448280.7712 197029.0195 557612.3727 440567.7819 562469.7122 545652.0784 288142.0691 260656.9909 444725.1034 255546.0217 378746.9772 282891.2728 0 0 0 0 0 0 0 0 0 0 236430.4068 522412.4067 291497.8449 166167.4373 548807.7788 477521.8223 768685.0998 816761.3375 337357.3642 170798.1264 340161.9892 183032.8009 367196.2098 781454.3693 250258.5004 169206.1881 261932.2203 619737.4373 0 0 429215.4569 420143.3343 544912.7873 291662.5179 381774.5135 334677.1326 366167.8918 745131.5224 285823.4367 615807.201 620006.0676 558615.8952 427911.9927 180327.2464 120779.872 349006.6498 424925.3686 487126.4668 0 0 0 0 0 0 0 0 0 0 306416.8105 328912.4183 178216.0283 244178.5392 355293.8928 155249.7817 0 0 353576.9899 184489.4583 267425.9306 471627.145 0 327108.8188 419515.3495 372988.0555 513777.1882 0 0 312621.5024 473753.0702 945329.4747 467234.4126 343211.7887 518461.5928 550417.5058 355341.8856 1107240.074 150647.2744 414597.1736 474224.0187 800681.7228 423101.4937 198099.9002 62397.38257 0 0 0 0 0 0 - - - - - 645.6184 23.8 4 645.6542_23.8 0 0 0 0 0 0 282293.1904 311038.2913 247634.2892 270054.3121 486865.2027 168610.0144 406790.4444 219225.8717 140458.0855 198266.6022 163462.0962 280771.7309 352190.0522 319785.1154 0 219720.7044 0 383895.8614 0 0 266279.3363 591773.7777 148052.6146 0 331642.5087 233541.5242 0 236867.5888 313720.1101 0 181530.5477 339724.0303 151660.7047 233388.303 257574.4017 293329.1479 160708.147 228216.864 0 0 0 0 0 0 0 0 0 0 1264157.035 0 0 0 249349.4583 298548.0057 202589.5268 526253.4862 504001.9434 0 453329.3896 587725.1295 649932.6733 0 235506.5881 299008.2586 1073503.962 539688.7128 0 0 0 120362.0839 350755.0508 267724.2918 314859.1042 208571.2395 384382.8107 0 716886.3981 0 403994.436 189428.3727 236699.2763 0 181701.4163 0 0 299059.9228 0 0 0 0 0 0 0 0 0 0 444915.43 189591.4673 138167.7557 68508.18797 741090.0484 542085.8909 526233.7885 290297.5802 944153.7881 187085.4399 400851.0553 938943.9442 777160.5719 0 93345.42406 240913.2452 306379.9687 377293.8361 0 0 241586.1015 308797.3886 336921.0533 0 216054.5001 672394.1755 0 209352.1216 168926.034 0 360227.6464 535198.3483 184592.0372 0 93603.53156 159358.2882 152337.7173 338858.4961 0 0 0 0 0 0 0 0 0 0 206976.1492 22486.85104 98188.97375 113676.5034 239266.7646 79764.42431 0 0 581037.4222 302747.9582 91186.91939 290465.8476 0 90645.81662 405586.5387 193708.6781 210243.6721 0 0 418364.5578 257823.5153 694072.2544 356608.5904 406779.2707 398875.1734 941486.5785 407484.8564 885810.485 331083.1432 384885.5146 279767.0775 534123.8117 213388.8319 350871.9787 36789.3349 0 0 0 0 0 0 C12130 Anemone blue anthocyanin 1 M+2H Unique NA 645.6542 23.8 4 645.6971_23.7 0 0 0 0 0 0 157459.4795 27167.11478 0 0 0 0 141776.4362 337952.5186 0 721716.0089 0 0 381393.7416 344206.3248 0 73011.97481 0 0 0 0 552291.4676 790730.9041 944040.4287 2643840.897 110442.1566 0 0 89081.22943 49639.02786 1035390.831 0 0 436597.0585 166236.608 0 0 0 323613.6714 0 0 0 0 0 0 0 0 0 0 0 295276.6033 0 0 769004.9233 957443.7812 0 0 0 128751.1526 0 71745.95813 0 196643.2357 1183483.337 369957.3986 216937.4308 302870.4916 0 0 0 0 3600166.877 101731.1497 883631.4209 72742.15096 0 230446.4577 319773.5202 113805.425 0 606336.8404 0 223952.5988 0 0 651133.0911 942819.8406 0 0 0 0 0 0 0 0 0 0 591147.9975 0 0 321055.6809 656330.7593 0 1007948.536 0 0 0 0 0 0 0 479632.2372 0 895108.7705 0 0 0 0 0 0 0 0 0 0 0 0 0 0 607496.3083 0 1413555.526 434269.3232 0 296069.2206 0 0 0 0 0 0 0 0 0 0 0 954504.0703 0 0 0 189531.6086 159890.0761 1391994.805 969779.5172 644117.7301 0 81888.76444 0 0 0 0 0 332388.6372 0 0 522516.4923 0 0 679928.778 91545.78729 82536.26627 0 394179.7453 130503.5602 0 141511.6995 22029.82124 0 63694.23693 643207.7604 466100.8051 0 0 0 0 0 0 - - - - - 645.6971 23.7 4 645.7344_23.6 0 0 0 0 0 0 499681.1897 268073.8467 0 0 241183.3996 149959.0167 186322.9907 272503.2172 267490.4159 414103.0951 517326.6667 0 191412.6122 229485.1089 337113.7508 151378.3996 0 362244.275 0 0 289625.3983 352142.3002 133061.1373 0 0 370006.9277 0 364548.6586 280202.4876 0 281165.5403 185133.9566 114742.1952 174888.1957 146492.3629 0 211427.3109 500859.3615 0 0 0 0 0 0 0 0 0 0 602449.8514 462450.8046 0 312336.7404 724466.5658 468353.0708 468931.1938 1160616.265 397433.0834 0 605769.0751 904023.6111 0 0 355045.4621 0 402127.3666 354536.8752 0 0 0 0 338154.5862 218942.1008 0 161639.0947 462015.3138 240044.3041 624727.5241 239465.9437 555903.1142 1204192.646 698529.3457 740647.6035 176074.1342 17936.59543 63555.86764 614979.1734 0 0 0 0 0 0 0 0 0 0 355583.0572 297504.2454 227179.9056 169650.5343 555570.1568 1376625.474 854311.2407 334217.8958 0 0 288189.3881 206730.3499 199341.1361 263248.7198 147518.7386 343696.1784 371225.0565 466786.0801 0 0 173011.5454 363077.8807 63791.01796 318874.2247 197637.1189 340753.9446 475511.0261 289457.6687 0 641333.3705 1022825.478 354822.2044 212919.6981 408078.0424 0 0 388966.9168 689770.089 0 0 0 0 0 0 0 0 0 0 109884.9593 434430.5772 231849.6112 184974.7375 623628.4205 194302.9962 0 0 708538.9323 0 209481.8883 186874.4482 0 951693.8538 0 140215.8953 934414.0802 0 0 272738.0756 222954.5695 430810.656 393244.48 379636.2148 509931.9019 114492.7071 512239.7072 572958.3443 556289.3701 679296.1205 417726.7002 279117.2376 73856.04167 161082.2215 0 0 0 0 0 0 0 - - - - - 645.7344 23.6 4 645.7747_24.6 0 0 0 0 0 0 0 340809.3734 737495.4365 0 150166.1989 308514.4566 213430.349 339286.537 290542.4838 192864.95 285775.8946 0 144884.1691 215253.5501 317538.2203 438680.8155 0 140011.587 0 0 229210.6178 127692.6191 0 3068284.492 293657.531 139306.7189 0 227243.7238 253029.6582 3878379.699 345456.991 380222.0363 69283.28261 151515.3677 200200.0896 72035.23467 166352.8252 0 0 0 0 0 0 0 0 0 0 0 539596.3232 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760135.3553 663429.3072 0 795361.3727 331613.7377 108529.5079 148155.9975 0 0 780601.9634 0 195418.1899 85578.62876 0 0 838938.7997 149290.9544 764888.1208 0 151856.615 202122.1728 318778.5738 138433.0337 719065.8592 206937.4 232316.7132 143810.4159 476954.0057 212227.2412 452382.9086 79206.59176 483898.608 104882.1248 0 563134.3155 447437.553 397138.8715 0 0 0 0 0 0 488599.8965 0 0 0 0 246113.5977 2012709.945 0 0 0 179895.6214 213662.3925 0 316245.5635 0 165223.3708 118443.2068 391879.171 165989.6988 463117.1384 0 0 0 132856.9755 229205.898 337121.5252 539944.1625 477667.2397 691833.9919 825669.5965 0 114616.6322 170837.4652 0 288233.4164 258001.5956 300482.218 0 0 0 0 - - - - - 646.0585 77.7 4 646.1189_24.3 0 0 0 0 0 0 193575.0835 819142.0145 866471.5425 489806.419 592402.6299 545491.5496 1212910.414 949762.1724 780385.6169 762548.6733 581645.7562 440542.9136 940046.0449 912709.8501 465246.3072 1036009.29 0 809072.5673 0 0 684608.3124 1160977.31 515551.2099 3677422.759 1386292.996 781627.9344 0 802184.6252 646651.0359 3049236.378 756687.1491 628126.6657 481002.0841 565782.1924 482487.3291 452445.7153 443659.9419 925946.4742 0 0 0 0 0 0 0 0 0 0 500979.4899 450406.7322 0 873984.0249 1273562.445 787541.8565 1026476.283 273298.6649 1164762.418 0 1203551.755 1271801.717 1177873.939 579060.7224 868154.2456 269340.4361 1275138.862 1547901.061 0 0 280308.9789 1829311.034 881050.0469 437694.6486 734841.5286 3056326.382 1085474.574 309894.6496 871595.1014 2119221.805 840872.7511 707627.0022 522631.5167 323333.3073 880363.7722 314604.9359 577563.719 956161.5708 0 0 0 0 0 0 0 0 0 0 423853.4774 1047829.604 0 120006.9577 794651.4858 1810750.269 2176286.925 868046.9997 813975.1079 158525.4906 1175533.162 520406.1417 1289990.896 785062.4839 406583.7843 1473699.745 1488316.128 914715.257 0 0 855270.2083 1487078.644 1297980.822 2119325.571 832811.6991 719019.338 1184635.133 596146.2762 561687.062 419123.8776 717702.7728 2125835.861 806692.5495 438784.5492 491157.2864 895585.2473 1096279.642 837736.0023 0 0 0 0 0 0 0 0 0 0 588157.2298 615192.4978 533101.5706 551726.1025 823932.3665 577243.6779 3104164.966 4065130.006 749210.8896 575958.8759 726285.0362 823757.8069 0 720961.7278 883047.566 832958.5065 855210.1913 0 0 647183.74 1022267.183 839180.4172 856876.639 1161638.591 897667.2023 989217.9578 699325.23 1040023.254 576178.8644 1006146.334 1549945.193 1401937.965 665227.9968 617133.6871 385649.8972 0 0 0 0 0 0 - - - - - 646.1189 24.3 4 646.1626_23.4 0 0 0 0 0 0 111852.5826 178043.0885 132326.0458 283977.5391 261450.9509 197282.2973 569097.9625 436166.618 503758.7896 814983.9833 242262.5604 252777.5177 389411.9654 0 223111.3913 96295.74192 0 456503.6028 0 0 214701.907 0 299663.8898 0 517710.5217 109670.2875 0 123582.4188 131431.5428 0 144631.8787 185769.8408 177619.5465 188660.8719 583502.6398 203713.9492 56004.18393 84965.48333 0 0 0 0 0 0 0 0 0 0 610153.7718 75004.55047 0 108307.2708 256197.3039 197801.1542 419960.1936 305281.6691 238100.6879 0 1089224.244 673450.849 84288.72841 68842.55778 462812.3352 150201.1355 695125.2679 330543.1668 0 0 141959.8209 0 442364.0868 273035.0632 288040.1923 0 362380.3131 186792.3427 323006.3702 0 343251.4347 219857.4263 269326.5158 155656.6225 257690.2636 157062.5666 274119.4467 224771.3841 0 0 0 0 0 0 0 0 0 0 148680.5355 204364.5007 29450.40371 157527.7136 408244.923 566007.1498 816315.4704 340577.0769 80851.36061 165215.2266 214912.2105 270813.9798 160850.643 324294.8038 300586.1398 113860.8263 188760.9424 449369.8179 0 0 586003.4281 292510.7898 434473.718 0 240593.6615 735094.9872 223754.7329 137869.0722 173132.4864 192882.8242 246243.6131 241452.9351 510899.4749 58625.62668 166343.9214 140681.7004 199968.542 501828.2177 0 0 0 0 0 0 0 0 0 0 118971.8316 510114.7308 163440.8385 151637.5338 137492.9961 194344.0903 0 0 330962.6636 147285.6984 163172.4245 185755.6755 0 79974.32319 582135.9857 208648.58 276792.8492 0 0 208476.4708 0 409976.5095 269574.514 178979.5321 188305.1321 208592.0843 279622.162 789559.6075 205705.0839 215370.1347 0 368076.5062 371407.1287 209361.0929 104690.3454 0 0 0 1125044.496 0 0 C13031 Estramustine phosphate sodium M+2ACN+H Unique NA 646.1626 23.4 4 646.2008_23.9 0 0 0 0 0 0 0 199999.8696 382501.7954 0 325849.9625 296670.402 28866.89261 104443.9946 64731.61733 0 0 0 564451.118 259484.2108 154776.471 562914.6884 0 271781.5773 0 0 202300.1591 55644.79743 0 2411159.216 0 0 0 157126.9803 202851.6504 2825958.507 567528.2393 260007.9051 0 0 0 354652.5965 0 0 0 0 0 0 0 0 0 0 0 0 0 231791.0625 0 983757.2976 286708.6062 0 0 0 0 0 1146184.968 1543181.567 600676.0269 0 0 0 294668.2893 349808.9631 0 0 425702.1105 0 400908.5034 0 263380.4953 0 651955.9996 1280178.247 603107.0428 136112.3384 721728.6801 0 194405.2982 0 0 0 0 484742.5102 0 0 0 0 0 0 0 0 0 0 235396.7861 202566.4179 215471.0871 267207.4366 169216.526 706770.5687 308106.0208 304244.2961 406966.1952 472980.7413 294195.4245 393349.8374 365637.1615 320608.5 249188.5793 486135.9032 415855.7469 425015.4598 0 0 0 283498.1656 1439805.221 0 364443.4779 268711.4101 268048.3279 187732.8646 247961.6624 0 446849.4701 273496.0918 225090.7526 237761.5457 390086.9892 172094.0269 398911.0917 228793.8846 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98092.12484 227518.3563 2659730.104 2093005.292 572717.4503 97481.58974 265200.368 347156.9874 0 0 0 304400.8616 76000.29224 0 0 555409.8986 0 705271.773 0 44467.62404 263034.0128 390073.1869 0 1242776.114 378953.7957 802068.2955 26964.50891 192369.0578 334351.8317 0 0 0 0 0 0 0 0 - - - - - 646.2008 23.9 4 646.2463_23.6 0 0 0 0 0 0 0 922348.1672 0 612030.0385 899832.9201 353216.6987 0 0 620658.5865 0 0 170415.1586 0 387522.0622 100263.3087 0 0 0 0 0 1087606.686 1042485.335 0 0 788482.3383 0 3046074.619 0 0 0 0 1398175.126 167198.5502 0 332483.7796 0 0 0 0 0 0 0 0 0 0 0 803810.391 0 1954816.033 6524.430997 2224317.549 0 136138.3261 82847.16554 0 92779.0688 128069.691 312160.0138 2544.967287 130928.4423 199788.2273 707106.3539 462798.995 71806.89643 144536.7901 232996.1658 701700.5129 744987.8076 9377.538211 95185.93707 105283.2839 0 25780.43539 70729.57331 5872.181338 194360.8681 104139.8186 327649.6203 25085.85476 149424.6058 189701.1104 20757.16057 82203.73483 41692.11696 123869.0479 444667.2306 1528995.778 3380968.907 0 0 0 0 0 0 0 2603667.612 138697.1983 143332.5463 90312.06541 90900.89335 95889.01353 190369.8009 97332.88783 141633.6006 973682.7593 180692.0399 310718.8882 412652.4799 174232.2433 424265.1112 147408.1799 153988.1026 167623.207 166756.6201 429684.9511 0 175055.0287 166271.1322 355641.3456 89398.26739 110506.1098 1059042.877 207952.8065 147169.239 85756.97638 199988.0233 212659.4957 145504.5214 116157.2844 234776.6076 302760.9244 319867.622 107312.5379 130466.7213 0 2070357.359 0 0 0 0 0 0 0 728311.9667 168793.0566 88082.42185 152654.2557 242306.9981 121167.1763 151158.2965 351805.1788 0 1106501.129 202935.1928 186484.2825 354025.9124 0 275108.6497 127135.1563 111772.568 99702.01814 187833.4691 1354305.147 146970.5389 150655.1313 191310.7621 127171.7044 215201.0527 766063.6653 170890.8029 128362.7092 171951.8587 219455.1383 96606.06326 205612.2945 161954.8831 217734.6692 178124.6242 389136.0905 0 61252.23104 0 0 0 0 C01221;C04191;C04382;C16541 Dihydrostreptomycin 6-phosphate;Dihydrostreptomycin 3-phosphate;Dihydrostreptomycin 3alpha-phosphate;Chlorophyllide b M+H-H2O;M+H-H2O;M+H-H2O;M+NH4 Multiple NA;NA;NA;NA 646.2463 23.6 4;4;4;4 646.2861_28.3 0 2115037.481 3122266.412 2214554.545 0 0 0 301244.8258 161926.7845 0 371765.4855 234243.3634 228652.2095 45739.26017 494193.8387 0 319459.1953 181620.4312 680079.8708 338177.9571 43196.06556 122898.6002 0 221047.2119 0 0 588048.7839 470113.7679 0 0 750570.7288 177662.4053 0 293478.5271 310121.2344 0 152480.7927 517567.6114 320359.5764 334734.0089 175361.7213 309525.2023 100753.7713 191146.8874 0 0 2711267.61 3100419.226 2058241.392 2122141.431 3490828.39 3602307.281 0 0 367418.1347 257816.8514 0 582503.9488 126461.6422 450602.4837 248634.2061 190713.603 228970.8434 280176.1969 141941.3572 661496.2463 303118.4395 184501.245 240453.9823 109652.4244 318060.6387 318291.2427 0 0 118839.2717 222631.9221 657350.4163 152594.5233 194253.173 175787.7074 303127.1796 117206.8911 379305.1668 293556.1043 307362.0913 668297.3841 232595.2932 122877.1952 457115.1984 158922.0152 197481.2931 576914.6587 0 0 3889411.974 3819743.003 3054527.939 2459981.856 3778026.493 3524338.561 0 0 173834.7154 181427.6546 190245.3614 119437.0047 208521.8937 255127.0683 380101.8786 192638.1146 338405.0657 140947.35 344950.1215 186699.7644 192769.2291 535523.1226 291010.4511 894686.9738 506532.3694 175271.8127 0 0 334035.6155 421421.8665 351991.0722 184058.5475 308235.6587 374842.5018 338896.1428 201079.3404 283707.2715 257387.6746 416595.0642 378879.52 221969.9031 284478.8165 153475.4933 208030.4725 248300.168 423039.2892 0 0 3977277.483 3548453.301 3957514.986 3048928.537 3635566.636 3048446.296 0 0 125783.0649 153600.9796 72353.94144 131995.0655 178883.7606 186427.0507 0 0 273114.9729 147307.8243 164311.0629 182491.1918 0 0 236908.5282 260064 272261.8226 0 0 273745.4604 240395.5456 569084.5894 135489.4074 308173.5321 373941.9863 287223.8874 81067.23693 602161.1562 304179.8101 174843.8947 213727.2743 533759.7138 103179.5626 218712.2854 48125.29327 0 0 4171867.403 2992944.357 2728093.046 829861.1701 C06512;C14125;C20137 2-Norberbamunine;UR-12947;N-Demethyl-desepoxyansamitocin P-3;N-Demethyl-desepoxy-AP-3 M+ACN+Na;M+2ACN+H;M+ACN+H Multiple NA;NA;NA 646.2861 28.3 4;4;4 646.3048_23.7 0 0 0 0 0 0 0 181861.216 453639.0493 0 0 630527.3803 458458.1067 172487.6278 266186.93 0 370333.8456 259139.211 134297.2416 492567.468 558102.9904 0 0 342942.6459 0 0 0 0 0 0 0 308453.938 0 0 0 0 0 0 149399.6418 0 272298.4756 0 407477.6415 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 418163.069 0 0 527771.3286 0 0 1019420.377 777847.2679 0 0 445692.1024 518571.9973 0 0 0 771328.0663 0 0 0 0 0 0 0 179217.3551 382642.7301 0 955486.6877 240317.9846 655757.9683 0 250590.2602 0 0 0 0 0 0 0 0 0 0 0 165516.1488 146153.4724 135430.7936 198478.4467 164506.9016 262311.391 211562.9793 240425.6962 151831.6094 157508.1517 236015.3476 130169.7709 382241.1793 0 277236.2102 251595.4897 198140.8681 259149.6943 0 0 154505.7259 231192.3697 216731.3099 199063.3038 217918.6655 299747.5266 210295.49 180457.9116 0 235252.2825 173524.2456 457661.0315 270536.9653 168355.616 275597.9525 166847.3266 273108.1238 223320.8193 0 0 0 0 0 0 0 0 0 0 103015.3383 0 0 110730.6399 103242.9415 0 0 0 498441.5023 538486.2738 0 530180.0965 0 1530006.955 267884.8349 0 246423.1938 0 0 0 130663.3232 615432.2152 0 383193.0694 0 289534.8066 359493.7766 0 459566.8789 80538.85471 0 961709.4805 373112.4799 139131.0541 0 0 0 0 0 0 0 C08091;C09999 Nelfinavir mesylate;Nelfinavir mesilate;Aralionine A M+H-H2O;M+ACN+Na Multiple NA;NA 646.3048 23.7 4;4 646.4437_34.4 0 7033881.741 2886223.051 2672725.269 0 0 0 972655.9529 1381689.725 1562789.686 4463300.487 0 2648345.169 3247420.505 1533595.98 531977.4685 1061075.061 1409412.222 1837511.004 2599139.652 2328807.527 2167235.777 0 7093271.367 0 0 1884337.803 0 417117.9134 0 2155760.047 2332715.637 311145.0528 629055.8266 2032801.163 0 909146.137 2474855.898 0 1915261.645 4664568.171 4326113.875 761197.8638 1030340.629 0 0 2041641.512 2237650.525 7138744.332 6438509.464 566837.8269 802857.9319 0 0 4348792.384 1182158.35 0 1301414.817 1026789.732 1655117.747 396854.2238 1574471.469 5058803.91 1068577.581 0 4680358.737 3187337.725 600968.3894 2982144.665 1167986.902 7729940.675 2096542.699 0 0 601582.9166 1695875.309 1666666.461 1789997.786 3230376.617 3156718.416 3132159.027 1171570.776 5485317.318 1667034.483 2927936.654 4503374.038 1922875.694 1719972.933 2520162.564 0 1099189.367 1824218.618 0 0 0 0 5989773.259 2004579.37 169879.2841 0 0 0 1522214.978 3283759.935 605305.8484 910922.344 4048384.684 5508860.258 9156248.768 0 0 1203500.437 1931595.819 4727351.214 5058462.79 1819476.27 2693366.547 4295581.535 2643981.275 3086706.908 0 0 2186661.283 2818463.596 4021105.789 1142935.342 0 1416613.265 1831012.898 1379247.642 1949284.448 1779147.421 3399223.246 4682417.921 1321840.24 1589626.993 2029605.71 787470.7147 0 0 0 0 0 0 2356921.375 1385029.645 1083385.212 732908.2769 0 656416.4321 1736913.701 1403422.133 1414769.427 1053195.833 2536696.011 1378745.851 0 0 3016038.486 0 2370532.874 0 0 8596654.071 0 2121519.229 4128341.493 0 733774.6865 3882757.081 1929549.161 2889612.066 1733590.849 2493250.652 3783332.734 2968072.784 1760598.696 3232856.395 1753620.15 1424866.481 1634231.486 0 2164393.147 2067567.834 1281130.953 0 0 830979.6229 1742452.929 2695094.443 0 C13493 Polidocanol;Nonaethylene glycol monododecyl ether M+ACN+Na Unique NA 646.4437 34.4 4 646.4537_27.8 0 0 0 0 0 0 2371829.893 4005394.911 4992055.702 3864354.934 4274608.165 15501832.94 7936374.405 5755491.59 5584780.563 4433898.732 4497771.195 4783005.078 7285851.092 4720281.546 4124257.116 4407475.848 299911.8461 6877944.905 0 0 3967871.718 9411966.273 3074604.995 23424125.9 8141768.502 3570192.322 636769.27 4433614.116 5411544.488 16745970.5 4789961.808 3219928.477 3071310.503 5206778.639 4887463.282 3860139.33 3913968.083 3838610.113 2464570.329 1510455.455 0 0 0 0 0 0 0 0 11201552.72 4142748.063 0 5782213.39 9185316.538 5775528.124 6206343.583 4664178.615 7962687.228 2529115.306 5237652.535 11396793.05 7564916.877 4981734.758 8935714.038 2246087.224 19551770.18 9266171.112 0 0 5492556.963 8650399.363 8429111.505 4265331.252 6230817.53 3573278.862 8592551.512 4635189.156 12930037.09 6197710.258 9265406.418 6758545.384 6633466.643 4370100.295 6072444.274 4687204.063 5384318.711 7181501.948 0 0 0 0 0 0 0 0 0 0 5142916.109 9396924.185 2342310.847 2229275.212 8697923.293 16116645.31 17559788.82 6244165.551 4568205.208 3737002.638 6713553.878 7834160.94 10376007.64 5988642.66 6715223.61 10870167.09 8357819.418 7277162.916 0 0 4092853.001 7055311.468 6470843.589 4288510.28 3683787.764 5379227.465 7874772.089 4929510.073 3731946.668 5014205.747 11795014.35 11977822.51 3767041.164 4137837.747 4861443.806 4883608.448 6956426.271 7783478.857 0 0 0 0 0 2119736.798 1699507.965 1655194.464 0 1577341.941 5649631.505 4234876.885 3854509.042 3757824.926 5150899.208 3343097.245 8108680.225 26094825.57 6360541.451 4097355.943 5375438.992 4567822.336 0 4004204.254 6820798.429 5436020.383 6525239.804 1566207.525 1574765.686 5478988.8 4768112.326 8066849.465 4822494.134 5278493.37 5273735.21 6306290.396 4953031.603 10238912.57 4229816.424 6215582.014 5695431.094 6963975.648 4777126.763 4374444.272 3013086.104 0 0 1573326.878 2896256.797 2878361.292 0 C13493;C15879;C15903;C16277;C16279 Polidocanol;Nonaethylene glycol monododecyl ether;Hydroxyspirilloxanthin;Monodemethyl spirilloxanthin;Spheroidenone;Spheroiden-2-one;Rg-Keto I;Thiothece-474 M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple NA;NA;NA;NA;NA 646.4537 27.8 4;4;4;4;4 646.5902_24.3 0 0 0 0 0 0 159182.1648 0 0 0 221750.8554 0 299853.9744 213099.0604 0 347920.0146 313456.987 454720.3822 50642.09131 0 154647.7724 0 0 0 0 0 186163.8975 127714.9134 0 0 0 914380.2361 0 0 787062.4629 0 0 73504.61118 0 172871.2411 173434.0291 42477.71668 134952.4981 0 0 0 0 0 0 0 0 0 0 0 0 1456454.113 0 0 0 379337.7707 241519.9068 0 670070.1382 0 0 671407.0805 31600.0096 117666.3078 482210.8778 0 0 0 0 0 140573.5056 0 90326.09077 0 0 0 572489.3061 0 724223.9201 0 0 0 0 938065.4181 0 638546.0823 0 261686.8443 0 0 0 0 2543073.047 976288.5837 0 0 0 0 91553.88419 80842.42263 60719.91705 127443.9523 118365.1294 0 232999.5226 128002.4525 0 0 469172.8143 0 0 292946.8298 0 85532.82163 98061.47112 137409.6147 0 0 506962.8831 203184.3776 184515.2988 0 137729.8668 320198.3407 231491.7499 109182.3054 213600.4955 514220.9597 328782.7139 224327.9697 250639.1041 658265.1687 511679.4845 1573444.357 135903.9447 209720.5931 0 0 0 0 3001934.899 0 600789.1604 0 0 0 178211.707 0 110523.5032 149297.1407 310125.8697 264169.0443 0 0 0 241178.6108 167910.2448 123231.1318 0 156614.4358 231662.6336 479418.3789 0 0 0 473159.1659 159160.5945 1466623.624 680403.0138 163030.1698 307184.151 228418.892 0 313253.5353 0 297827.074 163148.8754 427864.487 0 199464.2563 0 0 0 230990.9706 899146.148 0 0 - - - - - 646.5902 24.3 4 646.6145_23.7 1077443.469 0 12193893.49 0 0 0 0 0 135701.7899 0 107435.7277 290333.5538 0 271126.4508 0 77242.19127 0 0 0 0 96001.61472 0 0 13854.62956 0 0 0 135592.1951 0 0 128831.7683 133265.8676 0 297861.3559 153616.0543 0 214915.7129 70384.64041 0 265135.0902 0 0 0 0 0 0 0 0 0 0 0 727235.291 0 0 362559.9651 241639.7095 0 188226.8609 241339.9149 414883.3915 159920.9705 327809.8936 274043.495 237220.9669 0 273993.9503 321629.9978 312475.7351 208309.7327 184198.16 0 236089.579 0 0 288926.9791 247819.1843 223579.048 0 0 0 225021.5991 283166.0379 181913.4891 1045785.613 518424.12 181204.4243 242550.3217 790305.99 396019.4881 216402.7842 1378141.786 259417.9803 0 0 0 0 0 0 0 0 0 0 0 0 0 0 906281.492 2176789.408 1984655.608 347067.1228 0 1004124.829 0 0 0 1292726.573 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306088.2038 546745.5716 202363.3859 594426.048 231871.8031 294519.2226 1201973.668 337259.9783 597984.1272 0 0 1077683.087 0 934081.2476 409597.0144 0 0 1151186.765 442358.1297 400850.353 1461177.961 704104.4113 500450.2613 585702.8 290783.6548 149442.7172 0 0 0 0 189932.9242 270015.3852 332614.0979 356959.556 1355083.575 283085.95 0 1298023.867 2372480.119 1114593.456 2034519.988 1826178.161 0 859706.8606 714715.3631 456293.5397 0 512947.6177 0 891341.6228 352040.378 618406.6049 258414.3851 215856.6493 725770.2866 406090.7323 746708.7785 263059.8836 675739.6712 669939.0109 556811.8649 659113.9975 0 0 714902.6259 299663.2047 466993.0164 749488.0612 538164.1368 776431.7918 439879.8193 609123.7847 622706.7572 378495.7501 0 0 0 0 0 0 304749.6145 87578.42243 542117.3515 0 808269.4344 722159.4061 757774.1866 863385.6605 1543383.327 0 1754953.92 937274.6818 558196.3768 1029827.883 448138.505 610413.5447 382442.2518 0 699735.3974 1971622.032 183754.5935 405315.1274 1341072.889 779126.4498 189760.0834 669569.5726 1300614.592 850775.307 822838.2729 0 831648.9912 503545.3193 647678.7828 0 727407.8123 566735.4623 443138.9849 673469.4826 600416.0209 379216.4003 305960.1145 421957.3214 0 500706.5397 0 0 0 0 0 0 1200690.502 1424903.982 423652.6058 319414.5924 788400.7665 1010191.64 0 0 0 1050478.795 1303640.423 1287386.671 0 1756743.385 925797.4498 1114943.438 587458.3895 0 0 1280641.57 1147248.22 1021035.293 622955.6182 403564.1761 1082872.373 984068.1925 1142482.586 0 0 908953.1247 1235006.584 973144.9588 789895.7688 656307.795 992047.2156 0 0 0 0 0 0 - - - - - 647.0474 70.7 4 647.1142_24.7 0 0 0 0 0 0 315607.3322 468992.9657 763054.7606 392267.8175 969683.4049 1335153.157 827669.7579 912577.9776 656136.8134 499221.0354 358250.392 582857.5521 1112609.19 473000.1038 278348.0858 0 0 1383412.648 0 0 633330.417 644070.331 548885.4745 4505881.888 792646.5589 194085.0951 0 546349.3466 922872.5296 4230364.618 694828.7202 797930.2987 555121.382 488014.4851 519216.4167 514800.027 267853.6667 348091.604 0 0 0 0 0 0 0 0 0 0 1213209.791 103467.7042 0 2014554.295 1941127.85 461928.7571 1378871.879 1046416.274 2229702.205 680953.4564 1135290.851 1319736.981 2665665.169 537426.8003 1349105.752 0 1482331.181 1429019.206 0 0 500400.2418 320618.1922 1116896.423 582033.4162 358542.6691 170194.2708 1020190.862 866220.7429 1917080.471 1486653.703 968372.193 1213331.061 106502.0494 530198.9436 436435.1616 528394.0759 1180739.91 596381.0826 0 0 0 0 0 0 0 0 0 0 522000.4312 689075.8768 357334.7697 166640.8528 443338.1571 1861296.877 1248829.766 1279755.638 729185.9911 460648.1477 369458.9676 835479.2719 2097436.331 986747.4938 592134.0181 1404910.168 614294.5191 1799377.246 0 0 1566382.796 644882.7993 1915977.226 217377.9399 556634.7289 679464.4493 973669.1729 161683.6616 444648.1136 1020508.025 3369266.671 2282954.846 997721.2945 1243486.723 618342.8457 1141258.164 1150385.141 1254873.623 0 0 0 0 0 0 0 0 0 0 717325.8023 547070.4226 342871.6349 646714.1729 734060.4872 307761.6239 3768543.929 4958451.871 1102175.935 354786.4076 574763.585 533991.2226 2341222.011 339925.1526 1112732.41 746599.656 546992.5847 0 0 915589.0805 541890.5701 785203.6744 635269.3289 636924.7158 891546.5684 523405.0138 856801.574 1052491.847 832588.2776 616277.1005 574243.1341 838750.17 769183.0684 413997.9136 379373.544 0 0 0 0 0 0 C00003;C02007;C06800;C10201;C20444 NAD;NAD;Nicotinamide adenine dinucleotide;DPN;Diphosphopyridine nucleotide;Nadide;beta-NAD;Aspulvinone G;Aflatoxin B1;Betavulgarin;Dihydrodemethylsterigmatocystin;DHDMST M+H-H2O;2M+Na;2M+Na;2M+Na;2M+Na Multiple InChIKey=BAWFJGJZGIEFAR-NNYOXOHSSA-O;NA;InChIKey=OQIQSTLJSLGHID-UHFFFAOYSA-N;NA;NA 647.1142 24.7 4;4;4;4;4 647.2812_25.1 0 0 0 0 0 0 0 479972.8829 472514.0927 437754.1904 0 0 845957.3323 0 419076.1783 137242.8785 1061792.809 462144.8455 543963.4066 503387.5118 468974.0131 1474035.951 0 473702.692 0 0 351963.2596 1106838.295 0 0 570781.9033 358441.4196 0 432648.6269 381953.6828 0 731995.3115 0 127243.2131 181500.78 0 0 0 389717.4416 0 0 0 0 0 0 0 0 0 0 339070.136 0 0 97675.12828 231337.4617 0 2275461.874 0 72834.67207 0 0 403649.1922 740433.0613 365324.4293 1081469.284 308454.6527 513111.1638 0 0 0 321856.8105 279787.3914 127146.7818 353111.5542 0 0 340704.1488 186491.6593 354619.2162 592164.9008 1111596.877 675110.9118 858254.8319 0 516298.7085 216399.9114 1123226.996 1670540.189 0 0 0 0 0 0 0 0 0 0 375768.8973 899820.6214 84343.1723 0 689471.5221 404369.6884 1158636.891 160455.4774 423423.4641 0 538227.5858 950081.2973 0 0 65491.35352 1427940.596 340617.923 0 0 0 750513.6981 0 0 90307.49832 0 0 993674.6642 0 0 371528.4832 571670.5682 0 148165.2132 568676.0103 0 47397.78309 1416073.804 804090.9714 0 0 0 0 0 0 0 2404642.975 0 0 332852.6587 0 257834.9206 646089.1919 585265.8138 210047.6393 0 0 664749.8707 538379.6008 370617.7088 0 0 370725.2745 0 403092.6568 789526.8005 0 0 477287.4985 439947.5165 462940.9757 592842.2881 475447.2261 290144.6559 598290.2545 421086.5299 974659.597 0 414976.9522 256521.3272 1274942.133 230119.4681 571175.3453 186872.7502 0 0 0 0 0 0 C09102 Gniditrin M+H Unique NA 647.2812 25.1 3 647.2935_37.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209782.3004 0 0 0 0 0 0 0 0 0 0 0 0 1110210.908 0 0 0 0 0 0 0 0 0 351142.729 0 0 1174604.746 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2643398.696 3219412.223 3405979.289 0 0 3819308.555 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3436398.619 0 0 1674909.096 2055999.182 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203323.6973 0 0 0 0 0 0 1495994.259 0 0 C01023;C05554;C07798;C08072 Dihydrostreptomycin;Aerobactin;Dihydroergotamine;Naftifine hydrochloride M+ACN+Na;M+2ACN+H;M+ACN+Na;2M+H Multiple NA;InChIKey=KDHHWXGBNUCREU-HOTGVXAUSA-N;InChIKey=LUZRJRNZXALNLM-JGRZULCMSA-N;NA 647.2935 37.1 4;4;4;4 647.3545_42.5 0 2857439.841 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2017442.879 0 0 0 0 0 0 0 0 0 0 0 0 570804.0171 983602.9131 1578142.676 1150055.57 0 985831.5761 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1520859.323 1241809.834 2029470.189 1848956.254 2372658.056 315525.1464 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2659937.836 1585049.653 1986615.206 1164584.784 953378.4948 1032838.695 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1239955.645 1785197.111 2221037.812 1072283.664 C07367;C08683;C08691;C08875;C08884;C11810;C18772 Praziquantel;Falaconitine;Indaconitine;Musaroside;Sarmutogenin 3-O-beta-D-digitaloside;Vernadigin;Strophadogenin 3-O-beta-D-diginoside;Norajmaline;Alloxydim 2M+Na;M+NH4;M+NH4;M+2ACN+H;M+2ACN+H;2M+Na;2M+H Multiple InChIKey=FSVJFNAIGNNGKK-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA 647.3545 42.5 4;4;4;4;4;4;4 647.4584_28.8 11523253.14 5084520.424 11559392.33 7149229.832 1761554.203 3352390.364 8486223.175 6698470.161 6223108.615 5526743.553 5038050.214 5486724.638 7707644.748 6591718.679 6545056.762 6413769.303 6266740.016 9743007.95 7864612.008 7734122.189 9407173 9779070.76 8230122.661 6626476.767 2571852.499 2572548.722 7655004.812 7661403.046 7574054.233 0 9408939.447 8864792.609 7841756.895 6718484.754 8704484.59 0 8599890.672 4580217.055 8248592.041 8832067.989 7259841.136 8957783.096 13334794.98 9721735.278 4943751.153 5193794.484 2775212.516 3547498.834 8303330.059 8456715.292 6342102.359 4449205.195 2719311.014 4649285.177 4820762.696 6936252.716 6309355.833 8567749.408 12864508.95 6478753.469 7640723.828 4717485.974 7501161.115 5585880.488 11665856.22 6986324.621 9875732.386 6340690.47 5931554.903 6969579.411 13944554.25 6108796.594 3514827.902 3167471.434 13145273.68 8039879.039 6664119.849 8885597.826 6500624.231 10897110.27 7694505.323 6986239.414 12200883.17 5821558.402 7884812.007 6238007.585 6307106.117 9330243.5 8357617.821 11492130.44 9471102.941 7560499.725 5461913.989 5400768.568 4763655.19 4708617.099 12119283.53 10411830.23 6438375.513 4927117.549 2936947.687 3621851.583 8544296.655 7716532.525 6961885.684 7019810.947 10287716.63 6173288.231 7222517.981 3694159.066 7063549.193 10198041.79 6420976.47 7884210.997 7413657.539 5829722.911 7336419.769 10439548.41 7612081.773 9557377.147 3475751.223 4266350.923 7720725.944 8744060.703 10481494.56 9217801.972 8246152.27 6235917.788 4923014.407 5456805.749 8349573.798 10453486.12 7105090.886 9786765.064 6324180.771 8183871.865 13445674.49 16313184.27 7249041.028 12142640.95 6430344.403 5048123.757 7739641.169 4581979.845 9484591.373 5722325.135 5248733.063 3950267.967 3807856.143 3784019.769 5961761.803 7301846.673 5475320.708 5495537.404 5273809.102 5474866.164 0 0 8655674.43 6901928.063 6093147.491 4345873.121 0 4597023.177 15227584.62 7202442.178 7379007.51 6643656.817 4978303.671 6145708.944 5597597.392 8817410.173 8749959.324 13349776.74 5858964.54 5640593.122 8468955.078 10959535.75 3687257.356 11231617.3 7815090.64 11235655.28 14350855.88 8837647.53 4715694.683 5343340.922 4920824.516 5738148.63 4485052.027 9006411.669 9685367.733 C08583 Canthaxanthin M+2ACN+H Unique InChIKey=FDSDTBUPSURDBL-DKLMTRRASA-N 647.4584 28.8 4 647.4783_26.8 0 0 0 0 0 0 3763461.652 0 0 0 1685519.313 1712061.852 2558330.091 1453873.895 2610479.473 1358518.054 1187857.942 0 1581866.359 0 0 0 0 2778081.191 0 0 0 3018419.178 1097875.286 0 3031844.836 0 0 951343.3838 2234801.415 0 1433647.697 1185862.247 0 0 1621369.089 0 903762.9385 1315431.614 0 0 0 0 0 0 0 0 0 0 2847667.021 0 0 0 1347410.465 0 2429041.012 1694318.396 0 0 0 0 0 1908644.192 0 0 2569196.965 3637330.153 0 0 951240.2721 1988612 3375248.097 1143759.399 1283036.5 0 0 0 2447946.774 0 1520717.497 1384061.368 0 0 1689862.907 0 0 1884910.245 0 0 0 0 0 0 0 0 0 0 1633740.734 1843042.656 0 760494.7812 1853048.912 3218493.059 0 1582415.647 946597.2781 0 1786953.096 2402170.632 2253432.327 1973170.594 1350630.936 2840764.021 1449022.744 2236575.602 0 0 2459421.186 0 1435820.756 0 0 1287871.315 1800760.213 1137493.871 1146486.92 816420.2439 3220946.027 2762955.072 1501471.713 3661770.203 0 0 0 3177780.689 0 0 0 0 0 0 0 0 0 0 1441896.131 1660920.171 836470.59 730433.46 1643893.469 0 0 0 2860744.683 0 1852674.35 1749151.576 0 1323582.81 0 1851002.23 2825836.693 0 0 2240517.059 1294700.79 2879900.455 0 1730633.452 1529914.336 2976643.911 1273256.862 3714731.483 2535437.163 1560873.262 1144318.834 1611434.184 0 1389161.127 0 0 0 0 0 0 0 - - - - - 647.4783 26.8 4 647.5112_36.9 0 3793066.484 3202489.25 2396912.086 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2935251.259 3482050.086 3389052.062 2557271.276 2510438.046 2808961.726 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3552545.822 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2209210.551 4378902.016 0 0 2177740.65 3387436.059 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1230260.128 0 4125864.443 2636641.014 2448548.14 4207343.192 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1862987.896 1934442.288 2212402.901 2287758.392 - - - - - 647.5112 36.9 4 647.549_15.4 0 482799.9299 0 589578.0542 113951.569 0 0 54974.87045 0 52892.96312 59298.97327 0 37323.55727 58111.06324 40006.92832 58231.81571 0 0 52771.44446 0 66764.47901 0 54250.04919 0 0 234540.0668 0 70287.6007 64120.7969 59311.38564 84068.85872 53536.41439 0 84407.36404 0 80019.36049 87183.59803 0 38650.76169 46604.0277 25585.13059 45758.9137 0 28181.92151 304582.6253 0 0 0 0 0 778321.6735 0 66979.93104 35334.8275 65652.44584 125224.7027 53300.21613 53910.08507 81409.49105 0 130439.6733 43260.0724 51287.91563 122950.5667 0 0 67123.53057 0 0 0 0 0 0 0 0 0 0 0 10148.84242 0 6626.363033 0 0 8395.326208 0 0 0 0 0 7153.848171 5009.008926 0 0 0 0 0 0 0 0 0 0 0 0 0 0 64321.44313 0 0 0 0 0 0 0 77388.03331 50451.65924 79969.0277 0 0 0 63366.42623 0 0 0 0 0 0 0 0 0 0 0 76998.95235 0 60400.16007 0 0 0 51080.17464 61585.90469 0 51846.36483 0 0 0 0 0 0 0 25438.78067 0 0 101562.0362 0 0 0 0 0 0 38938.60055 0 0 0 0 0 0 0 85649.14481 41481.86901 0 0 0 0 163279.6681 0 0 0 0 22174.67351 0 0 0 0 0 0 0 21660.44463 0 0 0 0 0 - - - - - 647.549 15.4 4 647.5576_25.3 4557975.39 2914415.263 6459008.849 7579748.859 1268775.17 799022.2328 11889258.55 12508105.89 2449166.199 3675651.155 5304529.18 1125478.094 3080969.86 4637622.273 4731005.906 3491354.551 3536746.508 9989656.568 5401420.095 3426833.303 2458566.882 514346.9674 5610235.97 1519026.101 686019.6602 780071.636 3041137.292 1247521.398 1227515.926 590691.523 3111007.85 2514415.996 1193472.039 676136.3744 797782.2586 552358.0037 740988.1117 815673.1771 7241638.777 545398.2004 3689161.813 539885.8876 497011.027 996721.5733 1014268.553 562308.2199 462488.2186 443948.9718 277004.9614 409642.7851 3499965.855 4972264.748 2933823.614 2712834.573 6354709.894 11808391.67 5027166.238 8642905.158 5047554.514 6251252.609 8810555.987 4018272.482 1153698.885 3870863.167 1392273.815 4905570.389 6632778.303 906354.2312 3089848.77 1274599.943 5502397.064 1344894.273 756729.5733 941967.222 2065175.456 500460.0759 3155185.438 3717609.433 390288.6459 416829.7226 2022508.975 285359.7296 1432709.163 459558.7475 438612.5339 498165.1603 870082.056 2310378.457 1433437.393 1509599.363 5228334.54 781562.4674 462627.7172 363730.54 3351176.866 3986317.671 9695685.615 7765474.394 5836147.496 9704867.519 5108311.14 6571648.87 2023258.049 1541210.778 1677064.06 1999069.305 1577807.696 1999843.652 2113552.985 1460233.402 1602822.711 2582302.598 1848897.944 1872073.603 2138537.523 2088062.187 2043803.638 1480916.702 1517199.818 1993098.594 4232846.576 4732318.908 1681799.88 1537560.85 2129263.421 1728078.391 1980054.914 1734577.373 1551444.912 1648062.175 1557491.815 2160744.119 1779708.474 2074226.664 1509796.114 2133731.718 2259187.193 2071787.358 1912557.493 2007170.598 1663455.987 1915015.988 2477983.067 11391545.33 11358821.56 4209165.416 0 2463982.381 2414700.129 2786895.105 6481892.951 9985256.474 4136906.817 7914890.48 4180464.488 4730775.957 0 0 8000939.941 7243412.114 1631197.218 2286574.568 0 0 0 4951205.848 10391809.54 2229148.425 2723522.579 2915232.838 4900519.497 4707766.527 10211188.03 5123915.32 2941019.759 0 4638681.565 4635286.823 0 5059231.519 1598584.241 2747628.879 5178196.023 0 1863105.024 398454.4533 277727.3921 0 3067892.811 1562213.038 1803975.926 - - - - - 647.5576 25.3 4 647.5936_23.1 0 0 0 0 0 0 0 0 0 0 127891.1467 0 461984.2025 0 0 0 0 265512.7609 0 0 0 0 0 0 0 0 0 0 0 0 0 203998.2418 0 0 784903.0547 0 0 0 0 468973.707 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 888798.9495 0 0 379617.9821 0 0 0 180895.2931 400041.1273 0 0 0 224233.1365 157256.4695 0 338897.0331 0 0 0 0 653358.8505 139081.8324 89426.70424 1022398.422 127933.204 0 0 161446.4555 0 1325778.727 0 0 0 0 0 0 0 0 0 0 0 190973.0149 151412.3641 1200834.146 136375.105 536421.7293 1063932.498 123527.7075 0 0 111346.0138 0 0 0 106977.0751 113792.5489 347140.6611 768866.2883 0 0 489222.838 111921.3231 322289.8099 107650.034 996555.82 120649.9846 1357151.208 158150.1888 32904.5342 97425.64685 222399.3335 403647.2488 87668.33081 159850.6258 0 846547.1597 402357.4109 0 0 0 0 0 0 0 0 0 0 0 77170.6967 0 0 0 492834.6864 0 0 0 0 0 0 80337.12227 0 100171.6137 606537.1088 0 0 0 0 0 0 0 0 197877.3084 761868.2278 203602.4553 0 0 0 1566317.861 34922.20537 112085.5869 0 0 107511.3661 0 0 0 0 0 0 - - - - - 647.5936 23.1 4 647.6194_23.7 0 794483.2522 0 0 0 0 196163.4171 0 125922.1566 0 126205.0683 0 298747.4802 0 184165.9001 0 0 0 0 0 0 456463.102 0 0 0 0 72712.27413 675106.069 0 0 380933.7972 0 0 451885.6157 0 0 0 0 0 34624.11564 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260291.3455 0 0 0 0 0 1308640.323 416037.5632 0 928921.0804 411306.4965 262452.5098 355972.8976 179229.7373 0 0 0 181164.4101 191087.7604 270515.074 638112.4742 318041.6935 209296.3237 234685.0902 231145.5457 420163.1527 163086.1644 402618.5834 681921.0349 270144.6515 167768.3758 666795.6301 1826948.543 0 0 0 0 0 0 0 0 0 0 0 539257.6882 300837.5809 401126.2152 1725288.016 624896.4238 467787.5937 341394.6855 611031.2609 0 451527.7173 769149.2205 1442198.738 223052.3097 121832.0229 0 110681.1257 0 673558.3911 0 0 351997.4572 1973201.142 311169.0225 0 461293.0304 0 490472.2721 1206128.337 0 0 837446.2954 160236.1678 1048976.75 13178.7691 0 0 240459.5526 0 0 0 0 0 0 0 0 0 0 0 36813.33198 0 148059.304 0 416862.3294 0 0 0 0 124885.1221 716395.6364 122851.3068 0 0 172279.1052 0 404257.0452 0 0 0 70527.48554 289074.3591 0 140757.7526 552994.2564 56626.31898 719707.3357 1487596.695 0 322688.4504 116893.8476 180226.6694 392485.2567 0 97701.16145 0 0 0 0 0 0 C10154 Juliflorine M+NH4 Unique NA 647.6194 23.7 4 647.736_23.5 0 0 0 0 0 0 0 273246.7369 251784.6475 235980.7048 409093.7206 0 118296.4222 453801.3786 118120.7126 360173.5586 0 176131.3676 0 162754.4472 151701.805 126702.9711 0 0 1114215.947 0 86659.80351 268289.0778 0 0 401461.6699 119384.8121 0 123753.4347 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82856.7527 0 162918.3333 310473.7074 0 0 0 0 0 0 0 0 0 0 274615.2331 164108.0832 0 0 0 0 0 0 266820.6652 259322.1991 427535.8425 0 0 0 0 122514.8118 0 0 0 382846.7083 0 773671.4698 471211.5578 156123.0648 223811.7582 364895.7085 147260.8621 517613.3561 0 168001.8918 264575.5738 574723.4756 201242.2186 630651.9681 0 0 0 0 0 0 0 - - - - - 648.1654 23.4 4 648.1976_22.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1113971.162 0 0 1033183.709 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 931517.1224 0 0 0 165087.8687 0 1355424.468 0 110272.601 0 0 453362.4036 0 40852.90126 0 0 58661.08015 201081.3739 0 0 0 100145.1229 145173.2814 736941.1522 0 0 76549.33599 0 417976.7477 3167023.671 0 63287.15433 0 169875.4342 256181.0069 160330.2276 163945.8944 0 0 0 0 0 0 0 0 0 0 0 1212662.831 0 0 0 0 458440.4248 372077.1904 1746790.864 0 113203.1543 1327581.184 0 0 0 0 0 0 0 0 0 448628.5601 154577.0401 0 0 0 0 0 3133526.354 165085.0885 229550.6196 0 207563.0316 559732.8835 0 0 0 246881.0133 0 0 0 362085.4146 0 0 0 0 0 0 0 0 180563.2561 0 0 0 0 1966662.972 0 0 0 234737.1648 0 0 92829.51442 0 0 0 0 0 124977.8349 0 0 0 158428.5827 364336.7861 589309.2984 129247.3354 499868.3559 0 226331.0236 0 675180.0035 0 0 142735.1213 0 0 0 0 0 0 - - - - - 648.1976 22.9 4 648.2578_23.6 0 0 0 0 0 0 0 0 144367.6906 0 0 113785.5995 447544.6148 0 128670.0016 628585.2652 122984.1428 196551.7551 0 73082.64406 0 0 0 34959.32752 0 0 123809.9419 0 187142.2934 0 588888.0448 0 0 175350.5266 132252.3965 0 0 0 0 0 24889.58408 0 0 228254.216 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1102118.788 852347.2893 437459.8656 589941.9038 0 0 0 1621411.97 0 0 1291298.818 0 1807589.938 1296964.779 0 0 245540.5151 0 0 201240.3064 0 0 0 2372000.612 743694.3783 0 0 0 65479.80723 0 1284577.56 0 300341.7614 518612.0022 0 0 0 0 0 0 0 0 0 0 0 0 0 0 859776.2056 614604.1262 490376.3292 0 160366.1085 0 582735.3107 0 357238.2819 817336.3564 0 216501.287 166560.6251 0 0 0 248011.6095 1518859.358 177585.2826 0 0 198944.6489 0 351988.0635 734532.0113 0 861705.8586 930073.8556 0 6057906.453 0 385092.5779 402354.8112 565038.9806 0 0 0 0 0 0 0 0 0 0 243294.1977 179206.316 159798.6251 247671.2181 215406.8268 131108.1928 0 0 264726.7666 308678.8335 119988.4762 355028.229 0 411973.7852 318747.0765 319716.7899 445732.1168 0 0 188367.5916 140655.6761 449125.5547 336723.0139 307502.7624 184597.7886 112515.1954 276677.6182 275460.9466 0 157023.7011 208770.3852 297507.3318 245476.78 147406.649 183004.8637 0 0 0 0 0 0 C01266;C04526 3-Deoxydihydrostreptomycin 6-phosphate;3-Deoxydihydrostreptomycin 3-phosphate M+H;M+H Multiple NA;NA 648.2578 23.6 3;3 648.2872_23.9 0 0 0 0 0 0 265305.9269 410834.3889 400879.3541 402919.3303 541987.9017 574641.4304 745999.0226 697192.5969 502984.1212 409583.5662 512708.0146 498054.0594 574876.0491 529099.8258 332698.166 387100.2588 0 449236.179 0 0 511503.6248 593861.5531 278269.0726 0 511620.2182 499119.1507 0 442793.4706 570760.7096 0 306102.9964 456146.2839 389900.1379 726315.3897 585622.8966 246616.202 348298.9827 486190.3694 0 0 0 0 0 0 0 0 0 0 332995.9075 287155.1951 0 669117.7819 369606.2956 538320.9814 562646.0231 285348.4717 594647.7749 425620.3153 242452.3082 1091771.267 542490.0563 279060.8318 622713.9833 117212.4875 597352.7326 493162.6846 0 0 372053.0168 622205.4345 1438740.474 219522.8625 285676.1617 251637.4179 370786.5391 233966.8611 718104.878 730618.6285 964267.6812 738309.3224 278833.826 323404.3317 493896.3747 427291.3946 577243.8449 542566.5018 0 0 0 0 0 0 0 0 0 0 167235.8317 526337.4726 129582.3458 209803.1599 816168.0423 1195897.586 815931.399 300410.5659 426639.7706 524676.4766 550413.1776 172960.7013 707606.2033 879274.4071 1360372.883 906153.386 505247.7662 773876.7979 0 0 705405.5209 321889.186 485416.6623 547430.6738 304581.7776 425816.5117 446843.8123 325122.312 404511.6296 253024.5021 798596.0327 719897.6734 261899.6225 149935.4127 699974.2088 401315.9472 730359.402 876448.667 0 0 0 0 0 0 0 0 0 0 514943.109 396676.6242 320523.7095 183066.6248 837014.0078 0 0 0 796798.0205 373153.6673 390542.1967 153351.1942 0 444863.4095 968374.6589 525153.9625 506467.8368 0 0 966448.5806 446795.8201 784885.3581 706175.7724 729134.0981 318209.7771 658558.8951 606950.0227 1298468.597 0 758951.901 316549.6559 572932.3137 410194.5277 445121.7151 0 0 0 0 0 0 0 C02166;C14727 Leukotriene C4;LTC4;27-O-Demethylrifamycin SV M+Na;M+H-2H2O Multiple InChIKey=GWNVDXQDILPJIG-NXOLIXFESA-N;NA 648.2872 23.9 4;4 648.4568_29 14729844.12 7377960.597 0 0 4848036.834 4479728.549 11125836.11 12112418.34 14011846.88 11301454.33 16731208.58 16955676.32 14287400.49 10567400.22 10940600.03 10171014.03 9755930.886 11216371.94 13432828.31 10664742.15 11730994.03 12732153.82 12643247.15 25861307.25 5930582.749 5727059.372 15036469.03 26497099.07 10774455.47 37892257.29 12887651.3 14690940.71 9713622.814 11257147.6 14228957.39 38888129.11 13048793.83 8761313.609 10338907.95 14095586.06 12629316.94 14187153.29 12806000.25 12196351.29 8446504.348 8203244.521 5153041.884 5881499.036 0 19329117.97 4942268.567 6960551.672 4594499.25 8413052.751 10816465.19 9908648.596 12216285.95 14857956.76 24921523.06 12135673.86 12285462.04 8106031.758 15861322.1 9140726.15 21899549.8 15025323.85 13560735.51 10454602.11 11345194.04 13056661.66 22890407.05 12390922.79 5291672.589 4868926.241 25997201.11 18793632.54 18827524.58 10131826.91 12787476.68 20893281.55 10982360.18 9152959.677 18621645.3 10099788.57 18126140.47 8853748.579 7857476.908 18462413.74 12547992.99 23594210.32 12286553.35 12895251.59 8595555.056 11493719.32 7571533.846 4319117.421 25763868.1 18372199.15 4601660.834 7645198.795 4535952.453 4807737.906 9884548.388 12745916.87 10299850.66 9748838.797 16576585.77 35091377.21 35577220.26 12564870.78 8420519.754 11892206.11 15224691.41 17951263.11 20023376.34 10196712.98 11676335.99 24733909.57 14307223.25 11003694.67 4130890.204 6935318.683 12477954.73 12566651.74 15275283.12 13935973.89 9929337.117 13527863.89 16624062.95 8291020.794 10454118.81 12516426.3 20471439.8 19521391.96 9996235.265 11263534.93 25675647.9 12627298.7 18027428.65 14714049.26 10939019.14 6457031.71 8326612.594 5973389.559 18335409.8 12368263.39 6386874.853 3948067.303 3611685.471 3363979.756 19115743.16 10256193.55 8551793.807 8377846.886 15729527.5 7169466.148 25999527.67 31307939.84 20743500.05 9562423.099 20624692.28 17474000.34 4466628.366 8349285.031 21804358.58 16383276.95 20875108.19 6986975.269 4834184.068 19546489.37 12960969.65 17429457.52 12042847.03 13503454.07 21967623.78 22399839.15 16062680.19 29261246.36 16078548.33 12501143.71 11532271.83 14610712.66 14884454.38 9045542.499 6284733.61 5376330.332 5518359.097 7122374.352 4554911.919 15238212.19 8700814.455 - - - - - 648.4568 29 4 648.5208_25 421208.4629 2887274.845 1186029.68 1434733.033 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1192855.311 1839241.456 2577596.051 0 2028644.441 1352893.111 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2044391.8 1445488.646 3937703.455 1394067.896 0 1459471.901 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3490868.859 1399393.242 2090526.511 1872858.273 1172187.832 2821352.125 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1649545.759 1939096.025 1989609.418 1422239.173 C04465 alphaalpha-Trehalose 66-bismycolate M+2H Unique NA 648.5208 25 4 648.5617_18.5 748693.6962 1988325.555 1103726.95 583117.4467 245009.7063 86744.2613 4352389.068 3876062.985 136600.3002 1107311.754 3465832.604 121913.1641 701052.6318 1895576.208 2118380.459 1091154.001 1385245.578 3315357.56 1605351.67 2294711.902 643189.9522 64140.0383 1124987.242 122971.2719 89077.49678 36855.14679 109720.429 151215.9805 259113.0265 0 1011240.179 652036.1208 460957.9431 243168.3927 157626.0984 0 100515.4211 347673.6273 2011294.078 0 346094.7344 68726.6285 55479.218 0 0 0 86962.84124 0 0 0 1985767.145 85401.86711 1187758.471 921105.0876 2633234.992 4892375.28 2923430.661 1197042.753 891872.5402 3243258.798 2487944.88 2160771.81 184242.0625 2128523.084 119855.812 1490512.587 2826146.675 192485.9062 1169305.557 645943.8081 125610.7726 682631.2778 212984.1119 146052.7713 142168.4155 91550.07531 927220.3398 150506.4768 146161.1419 149140.725 337006.9104 166552.5946 257681.7008 195788.1747 449296.1722 169801.2844 177126.4047 507897.1346 187760.4656 370947.5105 703240.6847 164197.5573 88298.15053 125363.9062 175723.4511 107490.6531 0 0 0 0 1391009.301 1805493.556 571279.6049 545391.423 548005.6597 617233.9697 507979.3109 608881.1853 701291.2609 513816.6376 2634771.602 825107.5164 465320.4171 573975.5897 732046.6492 700960.6494 518662.7683 600559.908 838642.3653 0 1066513.12 934352.3826 480760.5932 593667.0938 1407410.869 448186.0964 577733.8744 536195.6111 572679.1157 693624.1814 463931.9764 556500.2261 557577.4279 602686.4235 616802.6632 606502.8259 465233.134 593752.2481 620397.4517 536729.1027 609592.2236 514161.0867 1005295.913 0 556736.3164 0 0 0 738429.0115 785518.5879 1817213.777 4019530.305 1289408.038 2867383.624 1243429.398 2943248.975 0 0 3574372.807 1580067.267 0 31200.26155 0 0 0 1471150.385 2038749.868 787187.1048 569427.0334 0 1835876.232 1127463.514 4574253.92 0 605026.9021 0 637693.0655 1364259.654 0 1263385.567 0 558771.32 984237.4404 18030.81144 518267.3271 0 80356.53263 0 0 0 0 - - - - - 648.5617 18.5 4 648.5938_23.4 0 0 0 0 0 0 0 0 58338.14628 24842.60455 0 999591.5159 118438.9064 127387.7567 0 88621.97459 0 0 249809.6065 0 130819.8919 48808.58907 0 67672.99187 0 0 0 86014.1643 26694.42181 0 171271.9179 324128.7717 0 0 61543.11793 0 35242.19364 0 0 244752.8175 111705.2436 159491.8645 98209.46537 19507.91735 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 405099.9788 232681.6632 0 0 0 0 685753.404 0 0 0 56471.70987 209472.3602 127646.5156 0 28914.48306 260826.1785 0 912318.3757 281893.1068 131902.895 0 0 31425.66793 0 187339.3629 0 157866.7215 111037.7741 0 0 0 0 0 0 0 0 0 0 100175.6287 179779.8115 109500.7897 0 1395947.387 258973.9662 0 135768.5862 0 0 115812.3502 358497.9992 92757.97034 0 263888.8012 137651.0163 0 118794.3042 0 0 101787.3056 172387.6844 49057.40022 143849.5974 129390.0635 110840.0318 92624.19901 0 178790.3624 0 181840.6544 227884.5924 175859.3179 93289.08073 130030.3313 0 129028.6516 118904.8376 0 0 0 0 0 0 0 0 0 0 146379.8988 0 0 0 0 0 0 0 0 0 0 0 0 402868.8795 0 151429.0582 0 0 0 0 0 0 0 239812.0553 0 242990.9631 0 0 0 270593.3815 0 87391.57237 0 0 0 0 0 0 0 0 0 - - - - - 648.5938 23.4 4 648.6189_23.9 2683436.589 0 0 0 0 0 0 350935.3622 384447.9357 329046.9243 557352.2114 329875.5557 557084.8498 442039.0369 383770.3216 543433.8315 0 791985.1923 906166.0755 551290.5249 0 470688.9879 0 507383.0834 0 0 347414.1528 844409.8757 297517.3505 0 659798.9805 337810.5343 0 407380.0862 422839.1138 0 393214.7963 0 240499.8442 364707.6007 378469.2748 267546.709 430310.3405 297694.5081 0 0 0 204116.7225 0 0 0 0 0 0 414634.4291 120802.5582 0 194713.8045 155990.7912 0 165079.6928 267396.4006 619207.5009 402006.0816 634764.7019 1062794.734 817734.6801 317299.5094 957285.7125 184958.6323 1288932.951 926879.2619 0 0 292946.1055 364390.0977 507992.2545 586082.7782 581069.2629 0 743020.3008 375462.2586 655817.8578 569291.0169 1139380.394 391852.4534 402900.6634 0 847994.3147 672860.948 835067.0474 391905.6431 0 0 0 0 0 0 0 0 0 0 361100.5602 479927.3983 292462.9956 347145.3715 459663.1281 687039.1401 1060122.784 538214.854 487162.9006 367517.1567 460193.0234 567816.2884 942979.323 416522.4855 422940.618 530710.0522 457730.1623 511848.5965 0 0 425429.3338 405266.9469 511401.2574 435185.5505 435421.8275 334106.108 518811.2156 546477.3803 344514.5823 470671.3823 609058.5236 594823.028 364999.0022 338173.2462 321865.0154 422997.0634 512779.3691 427995.3581 0 0 0 0 0 0 0 0 0 0 501706.0883 0 2101102.452 268602.7101 381329.4441 104918.6984 0 0 534240.0443 363990.3358 274320.3188 261622.9129 0 181715.8517 715228.4252 458837.2393 328285.8043 0 0 488920.5759 847266.3428 1238175.267 0 445768.5274 410851.6681 565529.9365 759468.9666 1269975.673 0 406260.0606 581907.1735 1008842.595 337819.935 0 0 0 0 0 0 0 0 - - - - - 648.6189 23.9 4 648.6555_23.9 0 0 0 0 0 0 0 157869.9688 152996.46 214674.0053 282395.5625 226927.8434 352726.7749 204448.9398 659884.109 98057.83298 0 189855.8004 242122.8584 235953.8464 213705.9744 118917.2776 0 192853.0302 0 0 136182.3057 374200.5632 281472.9281 0 423883.1152 135524.3773 0 184146.7203 214180.399 0 98997.51768 11351634.51 143538.4449 205514.5836 269127.7643 373472.835 120909.2856 92682.93875 0 0 0 0 0 0 0 0 0 0 11826969.66 247904.9133 0 0 346484.6163 267888.4497 354818.8566 224472.6432 750154.2341 0 248578.3631 441043.06 374228.2697 353642.5164 248184.9182 220786.9104 443212.7985 445875.974 0 0 249736.7286 353959.2695 335654.1648 471138.3286 373157.2476 295706.6645 283650.4759 237449.7989 521738.9306 411842.9283 355410.555 697794.6474 361231.6747 231367.1816 317415.8992 0 248547.207 314799.3246 0 0 0 0 0 0 0 0 0 0 0 903185.4375 0 400718.4107 1039169.253 2034285.284 421107.122 1227311.53 1540174.036 0 290852.7448 0 889092.5757 691933.5914 1626534.688 1627944.113 227885.9104 1905275.621 0 0 1140641.611 680958.4225 0 0 568958.4644 0 655793.0942 0 0 0 914488.6383 1286910.478 1177568.829 271058.2438 0 1280078.797 858329.8556 1504413.694 0 0 0 0 0 0 0 0 0 0 0 0 0 0 572745.6142 0 0 0 634733.785 0 325910.2936 793083.4816 0 0 754618.9143 1104785.974 484541.0659 0 0 417229.808 1914364.833 1391427.623 542240.8087 834659.545 1695379.714 1420254.649 894241.2223 2622676.644 1897474.846 334122.7922 449418.1757 1201843.828 507868.032 0 0 0 0 0 0 0 0 - - - - - 648.6555 23.9 4 648.6805_70.1 0 0 0 0 0 0 82398.06442 108707.061 312099.6984 0 1680114.827 878690.876 0 0 811188.0401 0 0 89049.15171 0 2165767.328 2489125.92 0 0 0 0 0 289877.6972 843091.1269 100986.7667 0 114412.0691 171837.1884 341945.7281 691808.2914 70711.97462 0 666007.2291 0 514546.8993 372959.6727 394126.3477 370379.001 290432.9291 94921.8861 0 0 0 0 0 0 0 0 0 0 2460504.445 284213.5142 4219875.208 324349.6959 654937.5685 633042.1938 319756.8278 405376.5639 0 1630217.5 281644.945 478761.786 286483.6372 285041.4862 784648.0254 264917.7227 303201.7078 510813.4827 0 0 317160.0409 318682.269 574116.613 410362.1913 303967.9061 702491.6886 321216.7736 448404.674 652571.0987 280945.8589 337654.193 0 324683.4777 333335.6207 306995.5841 328210.6846 276571.8683 266135.4035 0 0 0 0 0 0 0 0 207570.5231 0 377160.8817 215138.1576 185478.4415 217273.7941 177260.6623 440334.7282 266289.524 1361028.761 259754.2563 2994338.965 255929.996 566772.8832 562849.6037 202935.9759 649995.0629 539025.501 1380103.201 211523.3454 0 634735.7142 591415.2186 193572.3449 0 183347.2874 956587.0515 605220.452 1959739.838 0 170013.5159 197925.1151 1270749.527 320242.3596 989815.5339 219814.4721 288285.235 194561.722 216183.3604 1373966.863 0 0 0 0 0 0 0 0 908135.623 0 13767.06929 747977.1249 722175.2071 642479.7223 641597.4355 259163.9014 0 1737602.698 474174.9798 0 59147.72222 0 0 0 0 0 618559.654 0 0 215330.8945 0 0 0 357933.3707 0 0 230354.9469 1689431.671 0 502856.7196 0 1067013.096 31677.03952 1541819.719 0 0 867002.7474 0 0 0 0 - - - - - 648.6805 70.1 4 648.727_57.8 0 480910.3518 294129.4633 333967.1839 0 0 214638.2669 293509.6635 804473.9045 0 725505.15 0 140424.5936 0 478997.848 600758.2202 247661.1812 195208.3155 0 0 0 338509.5985 396633.4082 547915.2995 1091147.526 0 0 738914.3669 248749.072 0 0 514582.9838 0 781280.028 231382.0867 0 314128.6034 0 592106.3283 394183.1296 334129.2393 1024819.097 303189.9843 481064.8031 0 0 333841.0299 596691.0021 648925.2176 836573.8552 954799.2067 973324.1151 1843194.068 1889593.704 553454.7034 150537.6418 0 164071.7851 215831.6001 0 758407.8084 468350.4201 416538.6753 0 189288.3141 99407.70552 180639.2432 99730.68888 0 40220.29146 587265.726 117208.8542 1033726.484 1306841.298 127345.9701 89535.33006 234300.7093 2395900.469 111756.4225 1331652.774 175716.2925 769990.6108 0 1528880.752 534436.5633 848335.052 325558.3755 342291.1946 71734.18142 0 391339.4563 0 118077.8138 431401.2048 391525.1819 408058.4274 229992.771 614117.1822 527877.857 369864.2691 576129.6524 224423.9077 330452.2981 185767.1361 242162.4605 333717.1542 893511.8127 524505.1701 0 0 366385.67 0 744923.8276 584091.6726 1599376.549 193135.5112 429187.1426 111717.8735 124594.2542 409372.175 1348943.127 412324.6671 200141.2524 296675.9261 1893006.382 195105.8219 661195.5021 375760.0436 121306.5656 0 179309.9506 303529.1308 217771.015 1734584.495 93033.0189 162055.1015 744440.3157 1211103.495 459633.9982 188575.534 0 0 312035.1018 404743.1247 1144613.709 595755.4578 629933.2371 195671.3656 955220.9236 449998.4024 132776.4016 809316.7634 462239.5223 203001.1934 467331.0178 1052551.1 0 0 196040.7991 340934.2829 0 0 0 1153165.056 0 443649.1614 78314.71814 182843.4983 1276538.12 319171.4746 115814.3898 654872.1704 222807.5087 546932.7334 0 0 157179.0713 235157.787 0 301078.5951 0 640059.5593 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438799.8328 978687.0624 0 1016657.602 847636.1376 1026476.778 538362.2536 475276.1163 685486.4345 588835.8734 881614.9143 0 269452.5198 626431.9253 763109.2439 984257.4294 863115.5702 586095.4806 976895.7408 406377.8036 1794433.516 597689.9708 1127098.015 689770.4915 670281.7492 1139745.626 605535.2763 623137.2664 966765.646 1237024.797 667766.8494 0 0 0 0 0 0 0 0 0 256515.5016 679411.5379 455171.5413 1226595.774 997689.7023 852825.5517 1247298.219 776865.6567 0 1678273.317 774038.4992 647035.2086 1524247.389 727435.4644 712585.1793 1579245.327 696988.7729 864671.3891 711698.7279 0 0 504428.9892 889722.8822 1551623.618 1282175.587 905889.3055 603072.7516 511315.8373 1138508.195 682943.3106 955093.3885 1026478.324 1025159.221 643082.6432 1463930.15 1150275.764 580836.9524 478326.0086 897697.5851 0 0 0 0 0 0 0 0 379123.1147 407656.1039 890972.6232 632658.3031 882000.4684 578159.2173 573375.054 1187808.171 0 0 1217771.362 605869.0017 1221818.316 1846228.694 0 1081186.148 673509.0223 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203483.6259 0 0 0 299462.9151 0 0 717146.7996 242284.2992 883240.6799 0 0 0 0 727798.4143 0 436032.535 355648.8495 0 246915.4869 1164416.592 203331.6705 0 247228.522 397675.796 0 0 132976.6881 76337.69504 0 0 59509.95451 65035.79552 70600.23951 C00873 Angiotensin I M+2H Unique NA 648.85 19.3 4 648.8622_42.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95136.41769 0 0 0 0 0 0 0 0 0 0 586094.7183 0 0 0 10623.79064 0 4614980.09 0 0 0 0 0 0 0 0 0 775181.9187 0 0 0 0 0 0 0 0 0 0 0 0 75521.60652 0 0 0 0 0 0 0 0 0 0 0 1735614.258 127521.8686 0 0 0 0 0 0 77455.43945 0 0 84030.96441 0 0 160703.9272 1427804.506 139755.9193 142842.1638 0 0 0 57521.80024 0 0 0 0 0 0 0 0 2589231.128 0 0 0 0 0 0 0 0 365424.4089 0 0 0 0 0 0 0 0 0 0 3183318.843 3017028.093 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1671756.333 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2402248.636 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 117864.6339 0 0 0 1690995.136 0 0 0 0 0 - - - - - 648.8622 42.1 4 648.88_74.5 0 0 0 0 0 0 200824.3637 293319.7064 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292007.7652 179979.8735 0 249707.0808 286459.6589 268288.9673 0 0 459847.0297 301748.911 305616.6646 369359.1465 0 0 0 209485.0269 0 0 0 0 0 278044.4654 0 349010.5881 223917.7511 0 0 0 352934.2133 0 391536.3994 286591.393 0 253866.5972 227148.5679 0 0 0 0 0 0 - - - - - 648.88 74.5 4 648.8891_65.3 9135239.284 8141566.759 8913127.802 8448315.619 7868910.562 7955508.395 6925401.475 6894941.372 6831590.413 7069325.817 6741518.088 6912570.043 7059457.973 7556750.423 7010487.007 8494516.894 7377440.199 7440956.176 7398788.717 7289192.189 7727208.748 6959516.068 7664260.997 7475678.947 6636701.863 8046295.724 7204583.688 7836085.495 7865575.033 36842393.85 7825845.493 7635824.316 6616345.189 9694333.046 7413056.237 19702410.01 7082343.979 7409936.75 7639456.877 8207941.451 7943348.108 8767448.192 9500157.33 8745177.529 8026582.619 7420878.729 8827819.496 8794704.779 6958223.068 3417281.967 5164797.034 4412511.856 7968148.116 7502587.065 9361412.464 11215373 11787846.41 10838512.07 6619879.4 9114842.885 9947115.094 8284125.529 10035546.46 12563861.47 13568266.29 8741634.919 7936667.745 8591925.913 6126878.579 10200281.63 7366505.72 6406422.859 7877450.755 6557772.459 9234309.35 10057884.69 15394150.13 13517840.2 14267437.17 10326295.34 11057156.98 9999621.286 12090753.12 11157166.88 10052250.68 6340313.504 8994241.622 5114002.045 6681309.065 8406141.146 9500230.293 7488807.378 6135977.856 8666636.675 5563827.233 3722340.824 5476953.6 3661982.203 10025251.85 7536947.171 6503258.642 4797826.199 7967799.901 7862805.905 6316280.009 6361684.707 6031070.565 9834904.454 9207100.37 6265002.858 12031886.7 8975590.147 11695764.93 14136676.3 10765787.63 5579675.686 6622815.668 11844812.84 6244698.773 8511107.926 6824301.989 6972608.501 9293115.711 7017896.331 9860890.542 6101235.165 8647092.612 6993157.452 14903457.88 16588351.88 16977656.55 7905266.955 5820909.436 8164895.949 6819054.067 8520939.664 9153164.939 7518132.687 9884892.35 8077941.955 9335842.96 11827012.45 9431638.097 9804188.003 4890586.483 5294294.76 9485524.068 7951798.95 6144553.003 6767896.625 7297833.034 7608946.392 6377228.612 7999537.562 6528325.094 9907680.198 21922369.36 28325144.46 8878668.424 8127177.727 7913301.702 8087910.787 6900266.886 6417021.751 6772935.989 7525416.787 8226963.518 7140389.914 7154611.507 8412210.733 9106334.079 10085191.6 7123331.465 7707958.063 9490687.076 7983317.426 8127099.936 11675525.76 6039593.769 6513028.019 8269472.082 7411209.865 9266682.043 10440028.14 8427819.606 8072364.211 6953511.294 10189746.7 8445089.925 6261879.169 7033621.556 - - - - - 648.8891 65.3 4 648.9516_32.7 0 0 0 0 1057318.015 0 0 1221403.77 395066.8432 346007.6304 0 372440.45 1019420.085 566274.8113 623007.6146 558122.0045 1182210.423 390268.8292 676931.8481 517929.2687 289780.6511 0 1293504.372 507818.9189 1600935.567 1638460.155 418934.0445 675304.4629 163489.4608 0 515336.4855 377640.2256 0 1061796.32 487753.4075 0 2698066.766 242876.3794 385016.5348 535794.5643 749912.5919 0 255240.4389 266381.3823 1535369.303 1463051.382 0 0 0 0 0 596333.1083 1592651.376 1505783.246 388525.2416 231976.9329 0 325643.0579 283901.3854 268438.6251 593505.3479 383730.6762 1707798.203 0 375422.3192 448897.2617 619980.1388 554688.0086 505678.4142 0 815706.2037 2251741.674 3036440.001 2327462.571 558709.9918 435093.3667 1019752.105 547527.2278 298448.8909 0 633821.5697 375850.8837 295743.213 647274.5228 698317.4299 376540.1947 305032.786 322102.6632 460181.8826 2085032.268 244963.9679 484041.3732 2295048.919 1754824.776 0 816022.7073 0 0 0 0 1140839.453 1953275.396 217541.6479 607478.3719 859415.2987 423946.0084 454146.7477 1082862.342 970572.2691 404459.521 2551469.03 565528.0538 464487.7005 513482.1871 593396.4147 696059.7888 1100019.864 0 566423.3191 400072.0679 1170453.982 0 532516.5907 326727.6695 340360.6587 244323.9396 650782.419 2341768.924 510451.5789 0 1283802.676 0 393268.1107 531904.1188 370127.2671 385146.4783 442339.6014 319596.8529 454192.2974 2152799.685 1426020.339 765582.4695 0 0 0 0 0 0 1475734.365 1351672.388 861599.9702 0 1001493.45 0 100596.2032 0 1669656.849 2036816.974 0 514582.2156 821738.9721 863932.6029 0 281035.4254 1123588.708 384039.7369 392153.2865 1639500.483 1303073.997 574521.1016 376000.3934 538417.7506 606355.5505 0 703112.4697 0 579606.0157 1162296.695 1827987.749 0 673591.7181 546305.6111 803555.6446 193415.8451 48614.77791 1531882.083 3494691.182 0 0 0 0 C07596;C18702 HLo7;Azamethiphos M+ACN+Na;2M+H Multiple NA;NA 648.9516 32.7 4;4 649.0179_23.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235244.9665 0 0 0 0 284281.5422 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 77410.37603 0 332339.2635 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 417726.9371 1569641.082 0 0 81254.9452 0 0 211863.0624 0 0 0 0 873175.6157 0 0 0 209313.8975 224678.8759 0 0 0 0 0 1539034.448 203005.3599 0 1254118.203 108148.6164 95565.41289 267851.3099 169907.573 117903.2612 306867.4561 712220.0475 0 0 0 0 0 0 0 0 0 0 323501.363 55628.79053 0 33479.42053 0 279244.1259 245771.2531 0 0 1048473.313 760018.304 80758.58627 0 1849232.719 0 0 75426.26402 0 0 0 40555.46244 74473.29399 451216.7063 0 120713.2914 87974.10181 639423.4984 0 0 0 2025226.091 0 480126.856 0 0 508649.9114 78471.33848 602695.6424 0 816937.5118 0 0 0 0 0 0 0 0 0 2828864.855 0 0 0 0 0 0 0 0 106577.4693 1181609.404 0 985860.9661 102561.9819 73692.2709 88933.51141 0 0 0 1987708.998 644835.0103 0 0 49536.88309 205227.4288 0 292152.6346 486631.0278 152685.48 642454.836 0 0 0 0 0 0 0 0 0 0 - - - - - 649.0179 23.3 4 649.0537_23.9 0 0 0 0 0 0 0 226386.7408 814533.9878 310621.1182 217279.2805 458800.5015 930230.7325 336037.953 335440.0222 0 638305.0274 0 453411.6421 586316.4087 584914.0731 411268.8233 0 272010.644 0 0 0 1073408.574 98256.34665 0 492754.088 211319.394 0 0 362364.4196 0 182316.5663 445843.583 0 167823.2713 206417.1893 202017.3992 259863.5429 671286.4192 0 0 0 0 0 0 0 0 0 0 290161.5047 84058.24829 0 544660.802 696469.5822 644513.0873 151235.5369 176665.0522 1106711.182 0 426546.8689 827364.3643 204937.5825 743257.4728 861566.2015 311513.7927 513383.9418 714230.762 0 0 246257.9361 88760.51718 536635.0515 135878.8646 447483.0423 298177.9068 717092.6913 254051.4972 274392.8485 245980.0915 611373.9294 236918.1852 366542.0133 73793.00117 285695.3384 414810.4371 137194.6042 345695.4111 0 0 0 0 0 0 0 0 0 0 317192.0838 678004.751 273914.463 241799.0772 355731.8218 537700.0948 433306.0182 0 516846.1855 180090.997 239150.7931 345454.0483 139513.9375 323778.5802 362085.8336 473514.8 226464.8703 350934.6491 0 0 288264.1168 277224.2869 529413.1033 704527.9689 236792.7959 260630.3281 706517.9009 1246495.851 290634.8645 170220.8153 734755.2144 976076.9706 530590.8269 445127.0303 183922.7424 282607.5587 361801.9219 301697.6453 0 0 0 0 0 0 0 0 0 0 308107.5338 626798.7644 119790.9946 429350.3669 184496.3893 393297.6288 713948.1458 178899.2891 0 347946.2742 265122.1539 658579.4909 0 223898.3117 1171258.025 409353.1516 321993.2317 0 895947.9173 646573.1435 322836.6152 653388.3413 701347.0766 242070.7786 287496.658 919533.8782 171410.2946 491779.4378 340362.9555 503872.1158 274776.3 600589.9276 373676.9723 222517.76 158469.3141 0 0 0 0 0 0 C01269 5-O-(1-Carboxyvinyl)-3-phosphoshikimate;O5-(1-Carboxyvinyl)-3-phosphoshikimate 2M+H Unique NA 649.0537 23.9 4 649.1156_25.9 0 0 0 0 0 0 985658.3891 315281.2426 90765.29778 0 1302453.746 996104.0817 1183124.987 254355.8905 735690.3296 1409331.145 1011512.147 0 428387.5056 569708.7717 0 0 0 210583.1613 0 0 561564.6724 1304811.807 231730.5621 0 817863.7055 606098.0185 0 675112.0635 229979.6359 0 1408775.807 275470.3871 0 200636.7629 733676.5947 866428.9794 88685.32998 0 0 0 0 0 0 0 0 0 0 0 615286.3618 300204.816 0 343455.474 258250.6732 1144756.201 168801.7648 2054286.988 829714.8392 0 720183.1437 423289.842 1692120.786 1242545.59 260746.3959 0 661251.7831 952679.7081 0 1730470.215 757829.7519 184143.6638 619169.9979 181831.1314 872430.1086 617755.2954 1461963.149 524893.1366 1193371.383 292010.8875 274075.5644 937378.3868 733606.8621 448866.7648 457562.9895 0 453379.1575 197022.5385 0 0 0 0 0 0 0 0 0 0 0 492511.9646 0 978429.3947 993510.1121 2632820.351 806436.7011 0 319949.2887 0 368192.8355 327726.5511 891427.0522 179832.893 1037081.341 211003.0889 742100.9103 0 1099833.472 1672924.085 648312.245 396603.1495 532839.0566 376958.2721 0 956522.4097 0 1704243.921 212614.0955 449245.2389 644298.0948 2093517.243 0 416134.9523 0 332715.9702 750318.4879 341004.2194 0 0 0 0 0 0 0 0 0 169604.5088 350369.314 810648.6177 753666.5156 423408.729 321084.6482 189986.6906 0 399071.0543 1747759.909 861714.2703 0 306183.2318 0 273452.8216 1028994.436 274468.062 427414.4495 737526.9089 729433.3634 302377.5704 458910.2639 1014748.722 0 2115858.738 1265497.667 0 636647.6041 623498.1938 372531.1224 964283.1515 237381.095 1094161.648 437651.0385 187868.9975 209944.3501 0 278140.54 0 0 0 0 C00029;C00052;C03733;C18657 UDP-glucose;UDPglucose;UDP-D-glucose;Uridine diphosphate glucose;UDP-alpha-D-glucose;UDP-alpha-D-galactose;UDP-D-galactose;UDP-galactose;UDP-D-galactopyranose;UDP-alpha-D-galactopyranose;UDP-alpha-D-galactofuranose;UDP-alpha-D-galacto-14-furanose;UDP-D-galacto-14-furanose;Triazophos M+2ACN+H;M+2ACN+H;M+2ACN+H;2M+Na Multiple InChIKey=HSCJRCZFDFQWRP-LPTOLDDLSA-N;InChIKey=HSCJRCZFDFQWRP-ABVWGUQPSA-N;NA;NA 649.1156 25.9 4;4;4;4 649.2002_23.9 0 0 0 0 0 0 0 1255318.193 863530.2275 0 0 531436.1069 0 0 244881.8285 0 0 95599.8828 117035.1407 0 233934.8761 144365.5068 0 394989.8767 0 0 0 0 263727.398 4029715.563 0 0 0 0 118177.3271 0 0 0 17147.06081 70578.22936 0 0 41626.9525 150640.5212 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370120.4991 279588.9978 0 235209.4653 294222.2117 0 0 582287.7005 306865.9194 141252.8997 280211.0785 344218.4087 1247129.688 546169.4983 0 0 512188.423 0 3089117.846 0 683212.2281 0 0 0 163494.9174 0 228595.3323 0 287931.2973 599918.2572 0 0 633797.2981 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321702.036 2428627.639 0 583483.9685 0 0 1027747.764 0 1813239.523 0 0 0 3369663.149 0 0 0 427069.7345 0 250778.2152 0 0 0 564528.9944 838919.7236 0 0 1340230.718 391274.121 0 0 0 0 282150.5431 79627.09966 0 0 0 0 0 0 0 0 0 0 0 638935.4036 0 426248.787 167162.7512 136007.3902 0 5494811.385 156177.9974 953051.026 262241.7404 196285.5711 0 71491.52749 0 407749.2569 218367.2109 11449.28358 0 0 0 381428.0219 0 64696.80879 0 0 204876.3198 498099.5552 196946.3096 76933.38745 0 0 289611.9672 0 277087.9778 0 0 0 0 0 0 C08564 Portulacaxanthin I 2M+H Unique NA 649.2002 23.9 4 649.2524_24 0 0 0 0 0 0 55252.0882 0 421903.7172 341148.5091 173466.2697 54924.47475 1204942.08 0 295830.6148 0 483044.0696 0 328308.0021 510153.0012 618961.5695 681275.7718 0 255757.9443 0 0 575782.6673 0 561167.489 0 515592.2497 139922.2705 0 156503.785 241921.0938 0 0 0 0 0 0 0 287444.2873 124236.1542 7047131.959 0 0 0 2217270.266 0 0 0 0 0 1149729.504 0 0 728615.8988 467729.533 385085.3222 719433.4689 365255.956 521745.3579 458462.1303 354982.3765 351254.0414 659366.123 244828.4732 357982.0392 251925.4208 351417.9273 0 0 0 417064.417 354273.5356 752324.4027 1176222.003 500426.2827 268677.5885 602310.9723 380701.719 429956.1768 708042.1601 573333.4682 745535.1199 322949.1581 0 334752.2473 409370.1811 0 375595.3652 0 0 0 0 0 1051833.143 0 0 0 0 0 147416.3958 0 0 0 678409.0032 2008206.852 256908.812 848040.8929 1473757.459 380325.5934 502104.969 380577.8635 913942.4595 0 1389483.732 760855.0375 0 0 0 0 1024203.974 196143.3618 101768.7144 33403.17808 495247.9591 788579.8016 142110.0514 423803.3191 327263.9564 378519.9473 764279.1151 755328.2279 607065.741 241343.2459 278706.6763 714432.475 1239664.616 0 0 0 0 1496721.259 0 0 0 0 0 0 0 0 0 181048.7197 0 0 0 392297.5827 0 332569.1456 929389.5933 0 0 1191736.477 0 4349743.946 0 0 0 2751673.52 807235.6389 574806.8112 253387.1473 0 1154108.646 680729.0503 1378717.223 462837.1564 212307.3103 421044.4224 449177.6342 385731.4054 0 835845.9834 0 0 0 0 1550690.707 1385248.175 C02717;C08513;C11017;C16984 N-Feruloyltyramine;trans-N-Feruloyltyramine;Acetylcaranine;Belamarine;Kresoxim-methyl;BAS 490 F;Laurolitsine 2M+Na;2M+Na;2M+Na;2M+Na Multiple InChIKey=NPNNKDMSXVRADT-WEVVVXLNSA-N;NA;NA;InChIKey=KYVJVURXKAZJRK-UHFFFAOYNA-N 649.2524 24 4;4;4;4 649.2801_23.7 0 0 0 0 0 0 0 528974.5049 0 0 490293.2516 59174.20849 0 0 494945.875 0 0 55212.24116 0 0 0 156706.3547 0 0 0 0 0 881832.0981 127936.4112 0 1315964.537 196570.0323 0 165643.1514 133681.2262 0 125086.9378 0 0 0 172570.3907 0 0 320406.8894 0 0 0 0 0 0 0 0 0 0 0 287603.2193 0 0 0 147201.1681 0 262105.0294 959729.6251 0 279218.8166 114429.5068 0 239230.8521 1339515.915 122245.2718 611521.2695 1244590.714 0 0 414875.7098 533869.7116 155735.0331 0 250636.5788 212368.3263 0 221201.4742 190450.9583 290806.4428 0 2535749.477 413733.9544 162134.4909 363305.6746 0 410582.7021 358016.7895 0 0 0 0 0 0 0 0 0 0 0 143573.5749 71088.99845 197011.9814 1114640.413 237885.1629 2582254.391 452877.1554 0 359580.4473 0 143292.5238 269831.7875 596548.1199 0 1080094.832 0 578399.2818 0 0 386259.1779 0 291184.2532 73943.52943 375133.5535 0 601816.4976 255057.0138 0 142805.7233 294253.4021 419293.5654 384047.3719 0 0 454939.9705 637533.6895 0 0 0 0 0 0 0 0 0 0 0 125251.6467 0 800244.0562 255759.674 171840.7356 121684.5056 0 0 625631.3657 1983147.295 0 0 0 31664.66646 364710.6263 97025.13156 821486.4469 0 0 277103.3671 0 230020.219 273019.6552 0 0 366325.9581 964195.7969 287388.0849 166955.9437 614923.716 252014.8345 451330.7251 335178.4346 0 0 0 0 0 0 0 0 C05230;C08648;C09048;C09752;C10421;C10515;C10728 Phaseollidin;(-)-Phaseollidin;Isobavachalcone;Spathelia bischromene;226610-Pentamethyl-2H6H12H-benzo12-b:34-b:56-btripyran-12-one;Glabranin;Glabridin;(-)-Phaseollinisoflavan;Otobain 2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H Multiple InChIKey=OFWYIUYVHYPQNX-UHFFFAOYNA-N;NA;NA;InChIKey=OOKJEMBYFZCLNC-FOWTUZBSNA-N;InChIKey=LBQIJVLKGVZRIW-UHFFFAOYNA-N;InChIKey=UUJBHSNXZMGYBT-UHFFFAOYNA-N;NA 649.2801 23.7 4;4;4;4;4;4;4 649.3816_26.6 0 0 0 0 301526.1589 375431.8495 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339346.0713 869432.0033 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333339.3211 392636.9902 0 0 0 0 0 0 0 413827.0331 0 0 0 0 0 0 0 0 664307.9584 0 0 0 0 0 0 0 0 0 640963.3096 457743.0716 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2108347.806 0 360842.7566 299401.6071 0 0 0 0 0 0 424419.307 310813.7355 0 1873818.123 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298947.1273 1287591.391 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 491166.4293 345520.9573 0 0 0 0 0 0 511800.4014 478502.3828 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 596538.1383 357475.8127 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 413293.6878 0 0 0 0 0 C15717 ECO 02301 M+2H Unique NA 649.3816 26.6 4 649.4448_25.8 0 0 0 0 0 0 750137.4509 1055460.838 1056776.226 742577.108 827123.167 1011434.974 1343647.771 804001.8223 1036586.615 1054262.031 825447.9931 1170347.99 1196659.16 1082885.084 806027.6348 986507.8857 0 1136346.804 0 0 822749.6002 1458201.503 708546.6871 3838617.144 1057938.087 1300534.106 0 1058430.416 821202.4857 9037093.06 789202.7198 1084223.071 883429.9921 1018838.202 939034.2844 785070.9233 898675.8674 870244.5446 0 0 0 0 0 0 0 0 0 0 1847225.979 0 0 1217574.878 2692085.507 1104950.978 1483654.263 411560.6618 4443881.052 2367322.598 939911.91 3191756.833 1581447.635 723994.3848 1259564.62 732781.5864 4990315.773 2183619.978 0 0 997846.8322 1704216.423 2961749.382 820288.5524 0 0 2124905.949 0 2303879.423 2154735.028 3011444.177 949460.2156 1990613.586 0 670530.074 543392.6889 0 1175741.158 0 0 0 0 0 0 0 0 0 0 829553.1814 2081016.13 0 666356.0764 3474891.894 3338671.447 2221576.977 2064374.685 0 0 1118657.903 747961.9278 2417294.482 2861672.159 0 629318.6426 3239435.883 796938.8686 0 0 2263184.482 3378364.7 807011.3222 2383491.912 1981125.612 770961.6701 1715150.553 678654.2016 2016673.588 1155643.758 1827770.316 3421912.734 931345.3004 1123408.014 0 2261685.779 2751332.566 2141706.312 0 0 0 0 0 0 0 0 0 0 636661.1104 430579.0512 79131.77027 145319.1072 627604.32 433765.8396 7286260.852 6464749.836 1021189.89 652634.7788 1044227.592 855463.4658 0 878141.1118 1221916.433 1835097.488 1194390.202 0 0 724255.9662 305638.2586 2794812.335 570817.3233 1280992.456 869785.1295 2155253.479 623618.8062 2759038.95 1614569.55 1458843.28 1096124.599 2349584.623 2144401.444 516852.0234 0 0 0 0 0 0 0 - - - - - 649.4448 25.8 4 649.4601_28.4 0 0 0 0 0 0 201856.8037 379110.1005 868931.1002 790906.0668 884488.3212 971474.1625 1168854.848 1036003.395 716025.264 607132.6813 489238.4737 625574.9619 1105768.145 819643.1719 582242.3223 1022886.894 593743.403 2247770.574 0 0 939207.8868 2384073.546 763405.7477 3382190.181 1492490.906 1032930.512 741722.5038 615720.1637 835360.3422 3513595.785 1237274.299 1010763.77 392163.2199 738626.8886 1099535.434 477086.9769 584150.4305 1004113.1 493049.3806 952503.9166 0 0 0 1055569.295 1521530.124 0 442614.3274 1716134.746 1037984.458 738141.0722 782629.9593 795826.3607 2023528.558 973984.03 752060.9024 837908.6963 1226384.452 814975.4255 877139.3873 1225418.356 436442.3186 791133.0671 1279852.94 1053378.583 1484549.135 1201969.57 619949.6413 520855.7541 870865.0985 1293769.417 1602085.73 537997.9366 873113.7334 1082968.435 565575.4189 463988.7053 657202.1068 954424.0162 1050411.702 486243.9713 1282963.41 718489.2962 625230.3969 1227719.426 791881.4943 553647.228 570560.7668 607806.2205 0 0 1274491.397 1844605.425 1895159.23 422271.7317 351021.123 451001.9041 667507.2576 1085757.565 705217.5534 240493.1046 1298547.551 2115713.323 2799539.583 1468703.212 410659.3244 919440.2114 1682254.977 1787564.813 1749817.56 955153.6671 1532385.627 2474083.696 561077.0038 782543.7223 365109.876 492146.2367 1315358.154 1025157.335 701428.2713 185384.468 576131.9332 1092327.715 1189874.199 845552.2276 466191.0875 681920.3321 817920.0345 1916934.026 525661.0942 576378.1912 677807.1056 342552.5603 1408955.269 1579080.006 742924.8322 475606.028 431402.3252 348347.3561 696818.7575 0 0 0 120537.8307 281774.293 1177957.28 803909.5586 424427.1212 545629.0605 912633.0941 405415.9601 2008995.264 4597423.769 1669849.114 644904.6429 1141274.018 857835.4261 0 658715.867 1965426.255 664612.916 1287677.066 294536.7297 208619.5606 975636.5225 1182354.044 1176013.379 736109.4215 922439.6182 1280318.15 1389321.778 940893.5493 1798912.362 1195324.006 895055.5605 837954.4347 1468832.281 1027855.894 609477.6921 661048.8774 321194.1228 210948.9589 0 0 619805.1621 1947942.469 - - - - - 649.4601 28.4 4 649.5923_23.4 0 0 0 0 0 0 0 0 0 0 455431.9117 545423.7725 382570.7084 216402.235 212500.6342 0 404326.7791 233205.522 151170.774 195583.1845 121946.3006 252641.8487 0 1336331.877 0 0 0 0 0 0 0 117068.1918 0 754951.7794 0 0 118727.4604 92747.63118 89721.14723 1118629.119 150100.3034 0 573256.7904 261333.8512 0 0 0 0 0 0 0 0 0 0 215220.8924 129631.0397 0 507042.4103 642931.3982 0 0 0 104147.1829 643919.3167 1904216.803 0 0 0 94991.9584 0 724857.0255 264342.8968 0 0 0 0 162294.2839 188250.8154 1387337.073 356503.9242 338471.3851 1410382.526 172013.8706 100351.833 1580105.198 368971.2884 195583.2526 0 0 0 171642.1376 329368.6958 0 0 0 0 0 0 0 0 0 0 582378.2259 0 0 226132.906 134724.2355 171149.8269 0 513472.8153 1970739.86 180361.7466 194698.6145 694062.9357 0 0 191953.6638 0 2089054.383 0 0 0 0 104158.029 0 0 139861.7684 271283.3935 0 606225.7717 0 834448.8158 179888.0626 404632.7261 2380411.293 0 0 145581.4644 689811.1062 65760.18062 0 0 0 0 0 0 0 0 0 0 0 0 0 713975.9235 0 0 0 0 0 0 0 0 0 461848.0015 643106.6584 0 245787.9712 0 0 386058.9827 536111.579 122247.9694 88162.20053 0 62517.7979 0 376402.5369 196435.2532 0 1929925.808 2708347.641 679026.0692 317295.0342 104075.5927 0 0 0 0 0 0 0 C15441 Cholesteryl linoleate;(ZZ)-(3beta)-Cholest-5-en-3-ol 912-octadecadienoate M+H Unique InChIKey=NAACPBBQTFFYQB-LJAITQKLSA-N 649.5923 23.4 3 649.6109_23.7 0 0 0 0 0 0 0 0 973922.5224 0 0 0 276511.558 280667.0293 0 0 0 0 0 769935.8848 0 0 0 869261.6635 0 0 0 2120136.568 0 0 1545227.353 2750671.601 0 618327.9436 274191.1341 0 0 120085.0383 0 1731293.708 594242.72 1046648.232 662359.1589 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 677112.8696 0 353966.7704 0 458253.4025 735229.5097 0 0 1969283.57 0 977975.0245 0 0 0 0 328084.7235 0 422462.6069 2698494.423 2763158.966 265073.3769 0 438590.7762 249264.8502 693672.9457 2164873.645 332479.9882 686723.898 216843.5631 0 541535.5452 0 0 0 0 0 0 0 0 0 0 0 2173331.445 414375.4652 0 1685596.05 881684.4032 268740.6949 0 0 0 447791.7607 171630.6839 1200004.515 0 571260.8255 764267.3657 728027.7932 1405496.558 343385.4756 0 0 0 926700.9362 2388759.661 0 491488.5176 1601590.642 660560.3753 140568.4154 0 2364325.309 315412.6516 0 0 91959.83069 119849.8662 253405.2975 0 240166.0558 0 0 0 0 0 0 0 0 0 0 0 0 0 124524.9458 119909.618 0 0 0 1773258.034 0 0 0 0 798887.9451 2336247.439 217742.1458 729918.2845 0 0 458919.1625 434970.5509 1482850.854 1195234.806 296465.5428 445366.289 220741.6896 519333.3642 420469.9037 0 950161.9756 1297635.436 392241.3382 0 0 0 0 0 0 0 0 0 - - - - - 649.6109 23.7 4 649.6485_24 2733899.371 0 0 0 0 0 0 0 0 0 0 0 0 214883.1219 0 0 0 0 496668.3853 562801.9119 1096029.946 0 0 2103008.917 0 0 310421.3781 0 0 233030.261 0 0 0 0 119585.8294 429720.9028 0 2395329.732 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 757700.4035 0 0 307730.145 626883.4592 931990.7817 0 0 299080.9568 0 231011.7444 0 0 327752.2304 0 332187.3598 0 0 0 0 0 301341.952 712847.9717 0 1060259.263 0 0 0 747408.8046 891561.0706 1104970.954 294952.7793 261077.6901 364321.3129 313066.8642 0 497212.5777 560427.3773 0 0 0 0 0 0 0 0 0 0 0 395881.9254 0 0 0 83189.74456 1198958.101 563714.9884 0 0 1442850.69 0 2378984.911 1630397.859 0 0 560890.5488 0 0 0 547689.708 0 729641.5735 969212.9887 293062.2864 0 0 0 0 0 430394.3442 0 607791.8669 1948781.176 0 449695.3106 0 51172.00847 0 0 0 0 0 0 0 0 0 0 122622.911 0 91554.28961 0 182144.7776 0 266551.2797 2081393.905 877261.0676 0 84485.55509 1147346.943 0 191799.2733 0 248388.0192 105963.8466 0 0 227066.4405 0 0 358656.2468 284485.6408 352890.7787 260514.135 457171.0142 757217.8276 0 1161496.752 208490.4207 314335.7276 0 0 0 0 0 0 0 0 0 - - - - - 649.6485 24 4 649.7035_24 0 0 0 0 0 0 0 114457.8808 604959.4179 254365.4619 188422.2122 360386.5569 1095424.167 331920.6638 132148.606 107237.907 303938.014 154030.588 137412.0449 363163.5383 447238.1892 246653.687 0 0 0 0 0 175383.092 223375.6566 576329.1465 0 490456.3374 0 145929.4845 182876.585 662697.2022 0 202144.408 164673.053 142531.889 186299.5208 0 121687.8573 0 0 0 0 0 0 0 0 0 0 0 358442.6449 114068.1681 0 206861.8923 216852.6436 0 0 0 701583.761 231400.1427 1589646.476 0 0 210021.4139 24879.20969 0 249208.8741 961377.2843 0 0 258304.726 852364.3193 103248.4219 361257.3357 466496.1033 0 1004930.525 161109.1554 472142.6097 0 509178.0561 60705.02406 178066.5778 93589.26859 612821.8841 0 184721.1109 621890.2326 0 0 0 0 0 0 0 0 0 0 221156.0036 191443.3918 74725.57999 493499.3966 553957.0429 1176602.047 806429.0476 0 405463.6061 0 0 314516.5118 582233.0115 354417.3125 0 98667.80093 0 0 0 0 571932.3737 933574.3743 412334.6676 0 472986.2939 397242.7 195383.6829 182883.3069 345373.0791 107641.9542 306432.5598 1012927.783 0 0 0 77623.60053 781188.9696 495856.9297 0 0 0 0 0 0 0 0 0 0 196700.6297 222065.8669 89248.79626 92022.47491 77513.01094 299532.013 744026.5997 1510492.937 215182.2585 624227.6276 274483.8757 188421.1637 0 249981.9883 595178.4669 119698.6243 208090.8003 0 0 197372.6202 166358.3339 0 256551.7606 278479.2303 404999.8254 106026.5718 133352.4684 0 148604.1796 378242.5097 255234.2332 508923.7086 227672.3154 71519.03417 176180.0113 0 0 0 0 0 0 - - - - - 649.7035 24 4 649.7362_23.8 0 0 0 0 0 0 0 0 39590.47503 0 0 0 184447.9443 0 642242.6738 272131.548 0 0 0 885247.7292 0 0 0 0 0 0 232768.3638 269612.4945 0 0 494616.4079 0 0 0 915834.5886 0 0 0 0 196985.3709 0 0 0 157629.0339 907936.3288 0 0 0 0 0 0 0 0 0 218518.5846 43676.1976 0 0 290125.6827 0 936557.9486 0 274781.3889 0 398977.9209 853378.5529 0 0 64541.76777 803046.8833 0 0 0 0 0 0 373502.3301 0 1898803.207 0 0 1019949.36 532553.5556 0 772481.1351 1048983.356 351368.207 0 935137.0275 0 0 0 0 0 1878923.305 0 2545559.698 0 0 0 0 0 0 0 0 0 178754.6181 600231.8451 0 423423.3693 122480.4836 1403520.105 366933.2176 0 1365639.828 0 0 0 563013.4084 1499328.46 0 0 0 0 70923.49169 1449632.017 244755.438 0 0 235494.4919 0 207044.9985 220914.7503 1836314.709 0 757401.7924 0 386938.1218 391907.8317 0 0 0 0 2338196.97 0 0 0 0 0 0 364104.5943 0 338350.4122 1340360.258 245684.4762 0 0 0 369148.9115 924162.9876 383856.6634 0 1760568.434 196443.6012 2800210.906 281350.1262 222731.962 0 0 237580.1078 0 0 595086.399 311747.7785 220449.4958 0 242792.2159 924405.785 0 479722.0703 238641.4029 0 262610.1594 252777.2293 403783.3422 0 0 0 0 0 0 - - - - - 649.7362 23.8 4 649.7812_24.2 0 0 0 0 0 0 0 134788.9972 1414981.636 0 339455.7753 0 378498.8988 160556.4661 673782.4408 253548.2 370584.2291 282555.8684 424288.1029 810301.5567 169788.7296 447612.0755 0 993840.39 0 0 164432.4118 640635.0802 270896.2726 3918921.079 408575.7818 370842.7393 0 411305.4493 316855.0849 2869127.627 407699.3969 267470.4147 677558.2151 133428.9444 294877.6192 91015.854 269811.0078 499246.0463 0 0 0 0 0 0 0 0 0 0 0 0 0 0 477209.9024 0 0 289155.328 1436107.079 0 76082.45363 0 1031329.127 0 1167014.073 0 1701583.267 392243.9981 0 0 314746.2803 540610.888 0 0 0 771444.3058 677817.9169 0 585434.9781 440846.2637 60689.45586 0 629300.0729 0 0 0 0 2669232.004 0 0 0 0 0 0 0 0 0 0 778484.9161 947761.3764 245470.6602 0 0 2145440.973 727347.3218 440568.2966 0 0 0 845140.505 560332.5853 0 1354479.401 2718995.964 883841.6779 0 0 0 365832.5008 1065133.418 0 0 657297.1079 211164.4509 1761296.678 304262.2213 742541.0476 1054750.699 1323652.113 930350.7942 0 0 0 458692.678 0 0 0 0 0 0 0 0 0 1758646.453 0 0 479579.0509 0 156247.486 498890.613 95842.10361 131971.2302 2429464.879 3481620.202 654564.5082 0 710012.4692 487957.9271 0 56122.17853 454508.0225 194749.2052 223624.9009 0 0 480197.3557 512605.6705 2661031.757 337415.2494 354624.1893 222282.6184 653670.5932 389202.2108 553210.3087 361069.0448 332290.7106 345825.4416 792889.2096 711199.656 236221.9339 0 0 0 0 0 0 0 - - - - - 649.7812 24.2 4 649.8103_66.7 0 0 0 0 835913.4255 987926.6396 761935.7207 1108059.66 859202.7144 976315.7245 895058.8573 895773.9605 950760.3997 805599.5896 1533403.955 1037407.792 2204660.87 1307904.785 1316875.556 859119.9335 1246456.708 1263913.7 613399.9196 614730.4805 5470792.26 1410147.679 899257.9548 901478.1271 1071215.7 0 1054401.211 1215034.74 1155356.632 577095.4232 904868.7488 0 1367905.996 1002455.349 676616.7299 1148743.418 964303.1423 741637.2374 849971.1576 968479.6166 733030.4962 1063908.361 0 0 0 0 0 2297924.874 923879.4611 326932.1803 875136.5904 624756.8436 428581.0976 711433.2242 871240.3753 777564.2143 1156216.035 987835.9563 1261806.641 808686.5019 751055.9172 765439.6506 961068.1467 841659.0899 2896784.589 649425.0326 1832502.393 473000.8512 556905.3093 418971.688 714534.8294 1408794.19 1064037.755 846148.4204 715494.4767 927814.4855 873423.8866 1078772.34 1841224.286 911333.8757 1175278.441 4563113.76 931579.3764 1098280.857 1871236.393 1130322.414 544758.7929 562585.1826 1331634.312 743465.3735 0 3937813.958 0 0 0 284666.5797 0 0 868863.2605 1306383.514 3438227.306 1459663.773 1326356.636 1200030.715 2141747.662 2561676.884 1849783.884 775716.9819 1352685.814 2664607.69 1600072.583 1652826.999 1150362.458 1105583.416 2974605.068 975259.5157 0 0 1066513.921 1457230.983 1852871.568 1990467.917 1064030.05 768534.114 982395.4965 1637280.32 1420373.185 1331673.552 1533388.519 547193.6745 1562193.943 899917.3568 927668.7748 1078610.018 3019818.292 562170.8481 1448818.378 0 0 0 0 0 0 929438.807 0 0 925719.492 447731.7459 1614983.464 449212.9301 1076984.082 1381109.172 1388527.053 0 640407.7356 525832.2336 1614588.026 657475.0389 2703386.535 973205.9926 1905648.769 790577.0596 3489257.009 0 0 748908.6251 1907520.265 1720097.499 340511.3925 1872730.744 1575337.622 406285.4402 2058801.698 768736.1839 1027967.334 964691.8688 2863354.18 1023549.655 1836900.392 4964673.144 837115.2411 988227.7581 706683.648 1450087.977 672710.8781 0 956598.8132 - - - - - 649.8103 66.7 4 649.847_23.6 0 0 0 0 0 0 0 0 160883.7047 0 38097.92704 0 0 0 0 0 0 0 0 0 0 0 1756348.328 0 0 0 0 953579.0169 0 0 0 0 0 0 0 0 0 0 0 514067.2525 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 668767.9779 556874.1749 0 0 0 0 0 0 0 0 0 0 1186452.328 0 0 0 485200.5493 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211572.3757 0 173251.8889 1267658.592 446468.4282 0 0 942456.1852 0 871811.506 1937612.554 0 0 0 0 2378700.4 0 0 0 0 0 627957.5532 0 0 0 0 0 0 0 0 0 0 0 737648.9102 0 0 721887.901 0 0 0 0 0 0 0 0 152049.8315 0 1094366.428 261283.2936 0 532819.1224 0 261918.3711 1035542.892 0 0 0 0 0 0 218006.9558 230155.1629 0 0 0 648008.1527 0 0 0 0 0 0 520270.5085 0 774623.2444 0 0 270619.0527 416101.2661 609919.2367 179840.7052 0 0 0 0 0 0 0 - - - - - 649.847 23.6 4 649.8795_23.8 0 0 0 0 0 0 220878.0346 346775.0983 219911.5417 197987.2114 135835.4202 224767.735 378989.3382 522433.6783 195308.7757 193627.8629 234183.329 149283.6351 334019.3084 200822.8048 183575.2415 254885.4428 0 455788.9272 0 0 0 186255.685 0 3067839.23 292073.79 77852.14296 0 422026.5646 258217.8812 3701788.486 226783.4979 174788.4611 0 233599.9652 371111.2802 152485.93 277372.5111 132378.4968 0 0 0 0 0 0 0 0 0 0 355844.8248 0 0 0 23012.8684 723798.7393 286049.9201 1758478.093 220530.7249 0 0 969349.7856 0 179897.5142 361091.3181 0 365737.4691 0 0 0 0 420592.428 664679.1372 436433.9937 645639.1582 207498.595 250836.1124 0 1483248.838 0 576761.9196 757039.4407 134453.2659 0 256557.0697 0 617342.2891 517176.9831 0 0 0 0 0 0 0 0 0 0 0 0 236802.4261 0 317480.0986 546285.2686 843241.0218 0 647085.5837 0 2102425.952 700623.4151 250474.8593 233515.9012 1614152.746 0 809179.7191 455762.8847 0 0 663423.7829 0 730134.3803 1141728.126 0 385718.1126 670423.0579 0 556150.0891 33663.45051 0 1352207.794 0 588943.2076 0 364806.4067 528052.0062 1132408 0 0 0 0 0 0 0 0 0 0 243301.1658 283184.6292 178153.6992 0 474948.9868 0 0 0 199049.7927 0 166751.1201 0 0 296804.7362 1350371.138 425837.8668 1002932.638 0 0 396840.2637 617992.8311 635116.1277 0 0 441866.0333 0 0 2328559.995 0 493729.8055 416079.5169 583294.6201 1146336.754 0 0 0 0 0 0 0 0 - - - - - 649.8795 23.8 4 649.9504_24.3 0 0 0 0 0 0 109794.4113 328298.1275 338335.4893 210839.704 392220.689 288452.6182 305086.7731 233951.8963 411937.4731 356356.9588 236342.5408 319835.1741 265669.6921 302763.9889 339130.3398 198084.5819 0 438726.0728 0 0 355730.4451 249372.4496 277852.7798 2468655.924 692015.8774 170993.9557 223053.2573 213300.3594 196222.7226 2809767.567 473007.9872 167825.7842 0 219170.0429 224831.3663 204543.0258 189012.5578 307416.4866 0 0 0 0 0 0 0 0 0 0 788075.7332 366858.9596 0 0 515135.9101 490217.3329 700449.3997 528857.8211 1539029.109 190947.7326 0 746546.3009 100299.3662 250928.3165 243282.5962 634217.0857 339932.5777 611621.8253 0 0 0 427411.6722 259191.2933 227422.8513 498153.7068 0 151115.5645 230437.2354 775992.5733 787580.4747 889806.4167 622362.2419 392995.2226 356709.7937 415960.684 0 312128.4982 681057.4483 0 0 0 0 0 0 0 0 0 0 283491.1821 336960.8529 232068.5013 150164.513 439863.8554 655861.2104 917110.3472 2400945.35 199565.3292 214122.9756 282763.6508 354621.4997 469144.3114 132608.4326 210479.4072 246713.7175 363585.0253 348068.9146 0 0 528633.7588 379060.4917 323028.3884 312673.353 352049.8299 578423.2814 511673.6703 224467.2957 374978.7049 97979.56854 438268.7551 424205.4901 352767.3849 350966.4771 267690.1925 441817.7333 430880.0078 599562.7028 0 0 0 0 0 0 0 0 0 0 167771.8556 232206.4954 293060.4212 148088.3126 537286.3941 90554.70263 2024786.297 2707527.521 108689.9151 42352.93108 446585.0909 672285.4139 0 179705.4388 370489.4072 340750.3427 163873.5517 0 0 182173.3102 128517.2361 522579.1713 167179.4897 316299.7566 301477.5113 446198.168 308253.9335 350369.4178 279361.083 601086.8127 229183.6405 551711.4922 391770.1652 130248.6441 188881.9969 0 0 0 0 0 0 - - - - - 649.9504 24.3 4 650.0232_23.2 0 0 0 0 0 0 0 0 228708.1908 247134.2057 368258.0767 80062.08435 214615.1321 542709.0554 215896.1504 312215.2289 408433.6957 240074.2098 753804.3394 650396.0103 230956.9382 294732.1772 0 947358.8362 0 0 96247.40071 437415.419 518952.7908 0 329646.1173 409587.479 0 226916.9941 189364.3978 0 212431.0857 113610.8019 86516.70772 171199.1993 95186.6445 72952.71142 80634.79674 71636.71123 0 0 0 0 0 0 0 0 0 0 228229.965 204705.3503 0 100786.6587 280976.0012 503486.1247 208759.1101 227420.7672 871134.4613 147818.3377 223009.0311 380159.0096 169047.7244 186910.4995 492909.7477 237910.3295 243040.1618 364533.9881 0 0 147993.9765 132733.496 245260.3649 144315.3416 160280.9228 213668.4225 243084.105 120088.7074 338751.3897 197273.3233 364757.1874 324991.5426 152102.3974 255867.5558 247235.6652 1285657.059 295227.7978 264671.4679 0 0 0 0 0 0 0 0 0 0 0 63999.02263 293678.992 194474.3364 300006.0875 348237.3668 617949.8192 0 394429.1037 308396.527 451480.0702 152332.5479 177646.6752 141047.7639 405858.5434 449055.6001 92652.74672 857473.7611 0 0 329079.2105 402986.1537 260567.411 770652.0414 245351.686 211117.741 0 247090.837 0 151438.3502 321423.3346 801683.8637 253461.0215 0 228098.4704 334229.3628 275805.7063 382625.6112 0 0 0 0 0 0 0 0 0 0 285004.2631 74346.46239 213848.2233 0 285878.7343 251213.0092 0 0 398276.1015 504107.9809 390979.2186 231044.5419 0 198811.3218 284328.2863 0 285988.3066 0 0 1210960.985 363175.6693 207703.9567 141245.4077 463230.7707 322310.2592 279384.8899 139868.1682 994530.8308 164523.6211 165927.4108 117509.5193 620793.2071 370857.9517 0 384815.7768 0 0 0 0 0 0 - - - - - 650.0232 23.2 4 650.1191_25 0 0 0 0 0 0 1899084.925 619332.5349 317750.8096 522632.5243 414136.8617 412881.5408 1357605.477 0 738489.44 0 344972.1474 628730.7551 548307.5584 488433.3738 379935.144 451363.9283 0 327634.2152 0 0 323390.7686 345573.4949 0 2515368.917 906028.3111 355797.172 0 456588.0141 260895.8129 0 772153.3464 233438.942 333230.5332 405184.0364 496802.4363 483540.9597 491431.5113 0 0 0 0 0 0 0 0 0 0 0 418033.3963 314170.3898 0 1139652.469 586037.1879 607100.6424 177499.6707 0 855312.3529 0 270975.2202 1155679.406 415011.7058 670442.4346 728964.9402 157485.204 1298961.226 1391299.684 0 122824.8303 0 674343.7881 387796.1169 407620.0588 450727.675 59966.5086 812478.9603 1208510.671 951617.4162 201315.8233 759287.5703 1112023.342 940825.2316 180719.8705 480453.4008 583032.2922 419025.1165 795662.9426 0 0 0 0 0 0 0 0 0 654612.5569 565049.455 690346.8221 214501.2152 641130.998 819025.8616 746314.4459 978388.0685 744847.7951 356452.1121 443171.1246 196187.4961 1311366.095 947913.553 1428783.599 232758.678 1416307.725 502215.4197 387092.0378 0 440979.6498 460826.7715 796514.5445 315365.7363 251234.0288 854861.5139 325944.4306 317449.7366 730338.7199 376913.0148 435469.056 1893921.206 1462117.947 592405.5269 0 535605.3945 1051519.097 790222.6605 345172.7336 0 0 0 0 0 0 0 0 0 0 465914.9317 335544.0069 469082.7564 434905.1421 524571.1414 533469.9525 801819.7406 942943.9618 998029.3304 847730.3166 647896.4922 670731.9571 0 0 384420.7608 534020.8062 708016.7912 302360.4809 323439.9263 787350.2621 418948.4141 1113970.718 915303.3664 1264029.808 1435626.833 441186.9821 867911.7817 986069.4814 637902.7693 636181.9756 428058.3026 1162286.633 689646.958 382723.8208 985696.6983 0 0 0 0 0 0 C16367 Delphinidin 3-O-(6-caffeoyl-beta-D-glucoside) M+Na Unique NA 650.1191 25 4 650.1658_23.5 0 0 0 0 0 0 0 126450.2509 266654.0225 147980.4905 233404.4219 244105.9169 378931.978 675268.7172 493263.5116 504810.879 314160.4721 191321.8494 432950.3908 414550.1766 279733.5557 233672.3698 0 286436.393 0 0 190855.5268 290237.8401 450757.033 0 306367.997 153629.1232 0 224186.7274 259399.9004 1275053.55 154828.9404 201887.172 171243.3395 134380.5796 324953.654 41341.33947 333133.3087 451347.2427 0 0 0 0 0 0 0 0 0 0 286095.539 217745.3871 0 854952.6323 150691.8131 253108.3367 375537.6637 227602.9766 736743.6491 358737.8168 379299.7633 302622.3136 365187.9069 455777.0475 276620.663 89868.29699 730642.1618 429833.1225 0 0 617949.9126 365746.7961 252683.641 203404.315 230743.0263 112281.0249 430341.408 115216.2235 456966.4205 113295.3468 1742192.473 338472.5575 340394.3714 332846.5571 243063.7012 126427.5541 379747.5119 350668.0353 0 0 0 0 0 0 0 0 0 0 0 314112.9946 0 135037.4852 535854.4515 632123.7093 264988.0663 308311.0053 561985.6917 357298.1528 495306.3771 862619.8181 256769.3412 590680.8196 629762.947 521972.5309 577103.0805 584962.6638 0 0 327242.6929 0 648852.4241 326329.8952 330195.3554 232661.7563 185234.5203 770475.6258 455791.6585 266952.4556 365686.0646 560598.2595 498743.805 307551.1848 77703.96275 75604.5787 701872.6988 299431.7429 0 0 0 0 0 0 0 0 0 0 138365.2257 237504.053 196543.102 229705.4393 215880.7348 161276.4636 0 0 730156.2801 113605.2048 0 767851.0983 0 501326.4601 408948.6796 119473.9137 217734.9867 0 0 391372.9355 135332.7354 351455.6279 0 365436.1953 253365.0014 872392.8688 343681.0165 260105.388 741206.4429 315834.728 413441.663 393751.8955 884173.7337 182874.868 132685.8006 0 0 0 0 0 0 - - - - - 650.1658 23.5 4 650.2003_23.7 0 0 0 0 0 0 0 0 1520476.858 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295516.853 616634.1828 0 2395344.11 0 643294.3274 0 0 0 1260699.425 0 0 0 0 0 690935.9998 0 0 0 0 0 0 0 0 0 0 0 0 1951691.029 0 0 0 537658.7909 0 561482.0525 0 0 0 0 805965.4452 0 0 294261.1675 541771.9817 399730.9717 753971.6012 0 0 0 217399.3185 115357.0554 559744.8218 0 34597.99055 65337.87306 0 0 0 0 177041.2421 171226.6592 0 348999.4965 446292.1972 0 0 0 0 0 0 0 0 0 0 0 0 168682.3781 108549.8304 0 0 406685.4231 99677.42265 358549.6102 0 0 0 228406.5765 0 2467205.844 1746522.002 0 405761.3264 0 0 0 0 225449.6693 1349879.653 260507.6841 342006.9129 862980.8214 563501.1493 139424.8785 0 0 0 0 207204.449 0 0 246839.4486 1531700.618 122459.1638 340043.7342 0 0 0 0 0 0 0 0 0 0 186918.0232 0 0 0 601460.2171 513337.3339 1327317.833 1550214.861 0 274919.6975 351502.5482 0 0 0 0 503168.2357 198979.6691 0 0 0 505855.7248 651984.7267 335750.1126 254983.7657 119002.8259 0 3780240.111 458342.1189 0 556920.5942 0 0 0 220760.7811 200377.9362 0 0 0 0 0 0 - - - - - 650.2003 23.7 4 650.2127_58 4225565.268 379550.5896 0 868700.652 0 0 0 0 0 0 493547.3395 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305838.3032 0 0 0 0 0 677567.225 0 0 0 0 0 0 0 0 0 0 393187.4971 448087.6606 382443.8003 0 822093.8651 707911.337 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 810003.7688 1519682.501 524565.0822 383469.0819 596251.0693 489472.6158 0 0 379331.8074 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3104099.178 0 0 0 0 0 0 0 0 0 0 0 305648.3972 0 0 0 0 0 0 0 0 0 0 0 585665.6999 512847.1465 365227.4399 1135485.328 1920134.429 1613620.891 0 0 0 0 0 0 0 0 1160713.347 303865.3643 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 946803.3791 953859.7987 797066.4956 0 C13494 Mosapride citrate hydrate;AS 4370 M+H Unique NA 650.2127 58 3 650.2948_23.5 0 0 0 0 0 0 193187.6758 0 288614.3782 231630.7093 553204.0502 0 908139.8782 549805.899 179099.2949 0 0 0 355272.6309 368944.0039 0 253571.1177 0 5853.817762 0 0 0 96449.48344 89997.67591 0 324429.7985 0 0 230464.7088 93040.90704 0 0 196501.4987 0 877660.306 225170.0982 0 40425.16438 0 0 0 1771721.812 0 0 0 0 0 1517784.011 0 153744.5529 183766.3795 0 149530.3174 184165.2231 273532.1992 243616.8247 433617.3444 274811.0308 161370.2957 242241.6234 333268.9235 322749.3963 119917.4167 1937879.962 274189.2007 416459.3352 110235.6719 0 0 282354.2381 170311.2139 214184.9394 194409.0066 143228.7773 145881.8722 349055.4831 140947.7956 336739.167 173958.2522 1184856.59 286309.6122 200814.3023 0 0 158339.8118 296025.9423 287354.3197 0 0 494857.2938 0 0 0 0 1866711.867 0 0 0 184432.2992 213359.4337 0 201065.9084 608054.268 251938.3446 276825.3995 239239.3224 414472.9033 655863.6187 454956.3824 372467.5436 291481.5778 19474.57984 503452.5434 553176.5997 0 0 0 973439.9138 126983.8439 231616.2977 0 0 109516.7485 613642.5221 0 0 0 783892.6095 255468.3851 107817.4631 219590.1469 0 21221.38442 0 403494.3917 0 0 1259223.985 0 0 0 140681.5093 470141.4843 0 0 278934.6877 327016.7011 160972.7838 60658.59775 291490.7352 67092.82186 0 0 247236.6311 518241.9648 79663.95075 0 0 152427.1616 594053.7759 113398.9217 415315.6161 0 0 169440.2289 76744.00413 355666.4651 220872.4709 255162.0686 329031.455 389686.598 214458.2528 1115654.056 119646.3209 173278.9107 165671.1062 254374.1416 155635.8096 112783.046 29757.70168 0 0 486318.9181 747244.0187 0 0 C05786;C05912;C16641 (3Z)-Phycocyanobilin;(3Z)-Phycoerythrobilin;Irinotecan M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple NA;NA;InChIKey=UWKQSNNFCGGAFS-XIFFEERXSA-N 650.2948 23.5 4;4;4 650.3085_23.2 0 0 0 0 0 0 317664.0589 177101.702 511421.4948 64780.56538 394340.9694 0 176542.1953 163517.3146 173916.3735 193656.0275 81315.82466 298200.1139 128816.6927 154958.7808 183424.058 229166.559 0 127996.8455 0 0 292076.9709 219027.7251 420213.704 0 153082.2033 151253.2335 0 125630.5553 113646.5742 0 127924.5095 221202.891 231961.4346 254580.5489 200577.4092 101712.5119 56011.1477 100568.7703 0 0 0 0 0 0 0 0 0 0 120795.431 377483.1356 0 50152.57447 250880.4576 118488.5155 139082.1059 106511.7025 161755.3614 99306.80776 187334.833 429256.3704 102343.514 174061.9771 123121.0853 128540.3436 268302.0818 159589.4979 0 0 186553.5958 140207.7962 391007.432 143569.5352 291378.7324 62486.44659 162277.3219 240916.1908 196764.874 141428.2025 569153.539 224028.7925 135819.5121 62900.06281 359386.9149 154583.5151 141970.2646 223813.1261 0 0 0 0 0 0 0 0 0 0 92902.87837 103523.0969 151566.2526 0 184578.4533 168712.7213 313140.323 207976.2258 70853.33698 65595.40127 295581.4347 196392.8667 127145.2985 195136.5605 218198.5174 781986.2433 212861.0791 226754.9817 0 0 205348.0861 186475.335 282099.1235 462901.6363 184032.7013 68911.32103 124572.2309 80183.29503 0 104491.2064 515978.2985 270182.0193 131264.5255 223051.0728 36404.29292 126713.0033 335394.4179 131438.8515 0 0 0 564543.6039 0 0 0 0 0 0 186017.8609 300211.6309 0 203168.5384 236848.1192 0 0 0 378198.1292 0 185615.6373 452153.5293 0 185344.6295 76824.2992 164934.9973 141976.5196 0 0 174474.0147 132835.1519 380134.6344 102711.8339 228289.647 266435.425 418227.24 149723.6837 412699.5955 334321.7368 229723.587 279827.4415 227469.7626 89996.7651 185782.0155 0 0 0 0 0 0 0 C06539 Reserpine M+ACN+H Unique InChIKey=QEVHRUUCFGRFIF-MDEJGZGSSA-N 650.3085 23.2 4 650.4332_31.9 721247.1472 0 0 5631905.993 401319.3632 606498.3428 497282.2426 368444.5333 799738.4574 390268.5764 564328.3561 472514.1848 514197.8139 0 0 0 583476.2609 378853.373 457509.5517 0 843897.0833 0 0 703255.6656 416734.5274 581501.681 487923.1629 737336.6886 588463.4648 5727413.539 0 535594.5485 0 0 0 0 572955.6967 0 950711.8574 1740664.557 411006.3991 515379.7312 582662.7906 401953.5308 0 0 414278.0889 486074.3667 1104425.412 0 4136798.612 0 0 0 328990.1605 0 0 1148925.433 4855744.305 336520.6693 456731.0367 79931.37664 1242190.664 0 852108.4489 501276.5225 2657522.237 260338.7898 428118.7121 164311.9527 1640730.759 599558.0832 0 70262.06553 597306.3671 598633.9938 452681.9939 0 1281031.948 1446766.024 272240.6792 2129541.817 1075197.859 383608.7682 334090.15 0 168652.9859 190054.132 248965.1078 784295.5937 1285436.957 1803498.453 0 0 0 0 0 0 0 0 0 0 244813.5196 2221297.7 994591.5836 0 337744.7587 1025635.964 1406524.709 1393876.012 787362.9516 0 1848357.865 642496.5499 606306.3974 0 479982.2672 906882.1757 2934737.641 457672.6297 0 0 2599469.737 1367320.18 2238966.324 0 0 3242097.236 1182568.17 0 0 61465.84541 0 853724.5292 120971.0038 276256.8671 0 0 1185745.384 181210.1365 0 0 0 0 0 0 0 0 0 0 560086.3916 409222.7222 183204.3194 101671.1101 353226.6919 412694.9416 0 2540132.975 901141.0498 962743.7883 753781.4504 521683.7236 0 545316.4739 3428767.313 535025.7486 987528.065 0 0 583470.2163 408839.5334 0 541622.2795 2256767.826 2059057.615 0 560640.5943 1168156.485 1095000.752 260409.2596 1203113.394 589071.0444 1792755.146 338901.4593 181696.7999 0 0 154413.7111 44210.92631 58418.31116 423943.6388 - - - - - 650.4332 31.9 4 650.4485_27.5 5678090.41 4371392.907 2136579.198 7189421.656 3481373.519 2255699.853 1920813.883 3201640.78 3452207.296 2153606.636 3773997.464 4601826.602 5271341.336 3824421.14 4024881.927 4992014.482 2806443.521 2347313.785 5538001.401 4095329.646 3262464.19 4583487.346 0 4555452.618 2340961.201 2544080.186 4619012.251 5712347.848 1395594.408 13801538.36 6069178.504 3584176.079 819016.2236 2793545.706 3630897.746 11628005.42 4134793.687 2261429.25 2670612.358 3737214.75 2863611.686 2491141.909 2024102.895 3936648.499 0 0 4709034.162 3605587.296 4633625.353 0 0 0 0 0 7382429.125 2662781.704 0 3777109.949 5461222.138 3775181.874 5765496.381 3823663.555 5037087.949 3012965.378 4241192.447 6916162.662 4895475.691 3685668.801 5155271.261 1732562.912 11230255.17 5081260.667 449038.0335 397905.1102 2953305.201 5083716.097 5699634.768 4421736.686 4119134.072 1379891.543 5959800.822 3304807.265 6720834.661 6002755.281 7004449.688 3305082.068 5534114.605 1957248.161 5523102.438 2899684.027 2826871.665 3767956.878 0 0 1274553.349 1810201.58 0 0 0 0 0 0 4839202.521 5095957.896 2910967.019 2073161.292 5498914.048 7994809.209 9022569.555 6265864.961 2766532.891 1539380.25 5129675.575 4021407.851 6689447.114 4757870.34 3769827.15 5450379.188 5542101.866 4250385.585 0 0 4091142.964 2821437.108 6334618.449 1863661.054 2675903.853 4457800.043 5816089.848 3949926.662 5104541.966 1997187.583 8416228.314 7499694.203 2105855.742 4487386.854 1600607.646 3812305.84 5750312.78 4926023.935 0 0 285216.7046 1591824.233 4205922.615 2089485.575 0 0 0 0 4242287.789 2513707.564 2917033.304 2245666.828 3904893.016 2347994.069 10796943.1 15529678.06 5740911.641 3568976.179 3313085.166 2969841.268 0 3357463.264 4808805.756 3479957.506 4700888.15 1171847.533 1296126.507 4290119.264 3353251.333 7129844.307 4291184.041 3481215.281 4420654.231 5415885.894 3954704.507 8018974.831 4156206.403 3419723.553 3314979.405 5219071.418 3183904.615 3784898.597 1734943.861 0 0 2258671.746 2075741.116 3156346.22 1828436.369 C16841 Squalamine M+Na Unique NA 650.4485 27.5 4 650.4597_26.1 0 0 0 0 0 0 0 0 445974.1504 0 0 283102.9545 826532.0999 0 1098590.27 514411.3595 0 377641.992 612942.8819 460598.7109 0 1982647.163 0 427355.1335 0 0 0 0 0 0 0 0 0 0 535230.2425 0 0 0 0 0 575396.4555 0 0 0 0 0 0 0 0 0 0 0 0 0 899896.7871 347962.0861 0 0 0 314712.8438 0 384220.0561 644142.9258 0 0 1263484.731 324826.8902 875024.7711 0 268071.9624 1497103.238 0 0 0 298678.032 780665.1476 784404.052 0 402087.1778 851624.7112 0 0 1208460.222 0 0 510379.3713 597112.6169 0 714905.2417 967003.8189 588134.4453 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1735365.135 527228.9071 4306462.926 450928.6928 1437323.374 0 0 0 0 2627113.517 507747.6575 3353644.934 1698905.764 0 0 0 858959.1708 0 0 0 0 0 253993.0577 589550.2996 2951957.666 0 0 0 0 2068161.554 0 1098905.726 1686254.723 1025865.125 0 0 0 0 0 0 0 0 0 0 302568.9946 0 371438.5557 0 0 0 0 0 828472.4223 0 0 350212.9988 1068924.587 0 2120604.34 1889356.634 1438450.004 0 0 0 749165.2196 0 362683.8424 236751.5745 0 0 0 4037066.979 1096823.62 0 634192.1779 2964163.368 1257416.816 936522.4603 0 0 0 0 0 0 0 C16785;C16841 PM-toxin B;Squalamine M+ACN+Na;M+Na Multiple NA;NA 650.4597 26.1 4;4 650.5385_25.5 634966.787 6750113.475 2722110.236 2971202.548 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2015013.253 3110122.318 4452165.984 3125125.245 2752654.313 4251589.586 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3492600.003 3892939.961 4308506.4 4942329.105 2721768.707 3182187.647 0 0 0 0 5631128.764 1012103.849 0 0 0 0 0 0 0 1519963.861 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1141678.712 0 0 0 0 0 0 0 0 0 0 3432963.776 3731787.095 4359967.079 6916885.977 3879485.744 4069874.691 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3077845.702 2922371.06 5769376.527 991181.2095 - - - - - 650.5385 25.5 4 650.5943_23.3 0 0 0 0 0 0 0 321265.8082 0 0 97925.33652 225328.5348 95611.27945 153022.4566 121994.1861 0 745379.5433 145018.8936 264302.0551 435120.0413 9296.294604 183378.9041 0 170935.2947 0 0 27086.09485 77961.15611 119522.8971 0 313427.7204 391328.3547 0 225052.8446 115509.3614 0 89455.87851 0 62024.55546 517961.2692 81093.1245 162513.3116 375940.3866 47955.80904 0 0 0 0 0 0 0 0 0 0 0 1024357.141 0 173606.0013 78122.12874 210284.4347 0 0 95601.03589 0 172795.6691 265399.3658 480037.2442 534109.0268 239486.8335 136367.1223 142194.1103 267030.3137 0 0 145258.7703 212782.8905 270303.3155 91123.23053 175611.265 0 139369.4649 134311.4699 227928.699 181749.2231 243653.6688 68316.28619 376650.9871 0 146057.1738 498803.4278 91757.71655 149558.0558 0 0 0 0 0 0 0 0 0 0 0 89131.34885 274774.6159 144038.4853 267541.8636 720761.1581 415446.5335 132609.9102 107404.2798 145707.3701 225762.2907 147274.7288 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1188396.024 958554.5124 691554.6831 778146.1155 504535.0547 762844.3948 668989.72 636871.5552 504828.6069 794083.1649 0 717724.5619 0 0 498708.3111 1146226.012 372262.4796 7023731.142 1457525.298 512606.7572 0 580879.9193 530510.3536 3584935.639 582393.9418 396025.343 583250.7664 943655.4096 622947.3146 321188.6131 454960.0704 549591.523 0 0 0 0 0 0 0 0 0 0 1279246.923 428666.79 0 0 1228748.808 1111327.903 0 398456.078 487106.0792 0 1666262.04 1306159.224 1737313.809 884439.9016 2067318.214 0 1525013.871 1230212.948 0 0 400484.5376 2161142.542 671706.6643 920625.0939 902475.6448 300674.0313 2228158.916 286816.8682 1655714.986 993075.4939 1383659.951 1239849.418 872162.4569 0 502625.3158 315591.515 461345.8122 571731.448 0 0 0 0 0 0 0 0 0 0 398861.0093 825465.4 0 265099.3275 800100.7499 2134836.937 1790988.569 2130622.835 767024.4668 944200.2331 1311883.837 629309.1857 978446.1352 2177636.387 806687.3134 763589.6075 1829704.545 259059.0643 0 0 1344071.013 650384.981 896263.974 814516.3613 392566.6617 789987.9623 410918.5056 674496.1982 0 523076.9686 1726930.595 1483550.162 712331.3735 956952.0255 0 574924.1651 1098444.217 2529105.779 0 0 0 0 0 0 0 0 0 0 900530.4801 397430.0618 425849.9908 483586.7649 748941.953 420340.0244 3692387.795 5765345.029 743387.2165 678100.3005 599292.3821 571837.93 0 426937.2337 1051322.878 580518.3547 943995.7578 0 0 805137.9435 651114.3123 1490825.1 543245.1927 785615.1525 611988.9226 889187.2078 656628.6043 1298534.93 889213.4859 799545.1417 509456.7448 800375.0106 519146.1189 582188.2578 333974.8268 0 0 0 0 0 0 - - - - - 650.9543 24.5 4 651.0582_23.8 0 0 0 0 0 0 2331682.818 0 18001.31239 2041722.74 0 0 0 102196.5363 656641.8945 641159.3361 0 0 0 198373.2608 1058960.185 0 0 646479.8188 0 0 0 0 857279.2459 0 0 0 1940562.002 0 435159.4879 0 0 0 0 346665.294 136489.6698 0 196476.2166 0 0 0 0 0 0 0 0 0 0 0 382500.7055 0 0 0 0 0 0 0 0 1016256.803 0 0 184592.2689 1269170.861 0 765459.7572 959321.9886 144285.0347 0 0 0 1008343.684 210087.0882 658272.6805 1744575.958 426034.6321 217528.3382 0 0 0 221815.2057 1667834.522 495439.946 0 0 0 207866.2457 300113.5308 0 0 0 0 0 0 0 0 0 0 1139493.05 215696.2855 1115203.524 101609.8783 302003.5805 0 0 323615.6939 349920.3113 0 0 1285303.171 0 464726.1505 798438.792 0 532083.4011 0 0 0 1547585.247 787922.4687 543053.5462 0 0 153599.7538 1797385.177 0 0 0 638300.8924 236806.6718 0 338878.3934 2134181.659 87252.09476 356968.529 367068.5365 0 0 0 0 0 0 0 0 0 0 0 165233.0974 0 597295.4431 257572.3058 0 0 0 734957.6682 395254.5158 496625.9184 412240.2031 0 0 1021368.178 372409.1709 91421.78147 0 0 396343.5704 1703136.79 0 119143.9141 0 1045557.084 596356.3954 0 1351975.57 0 442448.6452 611963.1273 573299.8851 284941.9344 146132.1449 0 913664.9457 0 0 0 0 0 - - - - - 651.0582 23.8 4 651.1189_24.9 0 0 0 282067.7029 0 0 590598.9675 935691.7677 944108.9641 1286377.932 1366137.746 1265588.616 1826670.162 1374860.967 1517457.095 947278.0825 1497537.399 1025127.682 1460769.388 1477927.069 969466.3669 1558760.613 0 1532484.024 0 0 1206417.63 2084042.343 673914.1195 4634288.84 1414683.929 968637.4006 2119969.553 1143809.093 1642610.124 4458974.856 1062804.855 720247.9621 827323.0094 1991067.798 1476741.957 1001340.776 890900.5765 1062942.134 0 0 0 230382.4748 0 0 0 0 0 0 1877764.515 836067.0122 0 2528007.479 2444112.309 1089409.904 1316083.704 1318603.746 2301536.403 393604.2768 808716.9594 1576906.386 1919408.821 912027.3399 1456745.586 1364404.449 3040619.188 1893948.53 0 0 607540.6526 1460261.459 2577964.04 539373.9065 1359054.887 1876659.234 1288914.81 563706.8108 2835995.482 1222592.536 1731137.349 1634091.487 1220131.263 257143.2728 599815.5445 617399.7625 826671.0422 2672881.83 0 0 0 0 0 0 0 0 0 0 1278944.064 2113478.213 1087988.899 533418.0355 1412764.62 2247293.337 2338647.48 2462611.878 1252565.015 1089094.014 1506702.301 1473270.37 2221712.755 1069383.673 2049318.376 2708217.86 1481789.33 1612256.521 0 0 745563.4463 1326440.772 1414543.765 887334.6037 1169781.186 2166009.166 995804.6863 1554735.271 745883.4258 1731096.803 2554998.547 3001471.651 1435594.267 743931.946 1267183.337 838277.9959 2314789.257 1856923.304 0 0 0 0 0 0 0 0 0 260272.62 1378819.201 704563.4873 978562.3101 791586.8837 732117.661 857170.4518 4887111.632 3731261.389 1654382.118 1038664.197 1454680.889 1219918.482 0 853243.1473 1085322.399 1292308.614 1433899.64 352573.4953 354159.7665 1278540.747 1437721.293 2165864.628 1211117.991 1652035.353 2475807.718 1869507.753 1439024.746 2902744.165 1133276.329 2264333.048 1716906.271 1704005.794 1188884.529 1047023.891 528370.0205 0 0 0 0 0 0 C06939;C11185 Dantrolene;Nuarimol 2M+Na;2M+Na Multiple InChIKey=OZOMQRBLCMDCEG-VIZOYTHASA-N;NA 651.1189 24.9 4;4 651.2292_78.6 2373884.919 0 0 0 3992406.729 3889464.065 0 1709461.161 5083180.16 4907477.224 3495424.228 9006897.32 11225957.87 2747797.962 1444420.739 10075979.94 6891215.475 0 3084460.28 3956385.748 3903803.152 6805947.174 6108063.69 6629055.349 2841167.492 3091980.621 6204481.766 4599380.913 8422892.342 6531393.416 6186031.524 3385053.333 6580582.423 7921335.908 5681237.866 7631069.211 7001767.99 12778848.28 3995239.114 4563498.84 10041812.68 12529187.64 4916365.474 8741220.67 3015002.97 3091706.891 0 0 0 0 6056744.041 0 707145.009 0 3118219.971 1124899.723 3708582.185 2261660.842 1924645.749 8870861.732 3520222.305 4800777.017 11134069.35 5055866.933 5691865.248 3324999.466 1615110.407 6852532.054 6021697.426 10836139.19 4337830.92 2237641.345 793856.4347 782450.5232 7094851.198 3643557.581 3472514.003 4384964.16 1953787.986 6272267.581 5835690.192 2846363.906 5977730.682 13824722.92 4291973.642 18246263.72 5638246.985 3702992.609 3149873.33 8663647.612 1595521.769 5706199.727 2711572.9 2748558.58 1635989.392 0 0 0 1120496.873 1011596.178 933564.0557 854324.8525 3720063.262 2804541.46 13186333.55 2675855.82 6556838.367 2253254.952 2765027.514 3952926.79 11166569.56 3069110.362 4625717.102 4933719.606 4443163.537 3073028.08 3401258.647 5081460.154 6127401.296 4916520.532 912951.0341 864417.9742 6678750.671 6260261.939 10759475.33 6595150.909 5332418.408 3641229.235 14786956.31 12773890.61 3669571.62 5597276.445 8471476.194 2278220.778 13857484.88 2895862.277 3154156.905 4936814.786 3864466.3 3435780.314 2058850.195 2088617.482 1122176.429 1078837.821 0 0 423286.5094 401833.6396 428327.5103 281008.1267 2212436.737 1482341.535 1705680.429 1205673.373 4914158.897 4972851.149 5364671.643 9387862.846 4732541.722 12919802.6 4513016.072 10332332.89 4339861.054 5887247.345 7048848.012 6050971.463 2910019.64 576964.453 292102.6095 5857023.673 6430265.607 8726552.755 1406476.192 6506579.805 11178268.75 10687999.07 4968671.253 5310533.073 11911492.28 6215694.723 11229005.09 7231866.343 5548507.962 5813187.035 8827716.472 1797882.263 1743071.498 340260.9039 585928.042 615920.3072 3806115.181 - - - - - 651.2292 78.6 4 651.2451_251.9 0 0 0 0 0 0 0 0 531686.8694 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 503824.0693 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 508268.8296 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124513.7232 0 0 0 102634.121 0 0 0 0 0 0 0 0 0 0 0 1757342.098 0 0 0 0 0 0 0 0 142583.8225 0 0 0 0 0 214109.1873 0 0 261307.8151 0 152633.9116 207836.2668 0 227632.1249 0 253801.362 0 0 0 0 0 0 0 0 0 84770.85907 0 0 0 0 0 0 0 0 0 341557.2655 0 0 0 0 0 0 0 399835.2766 0 0 412680.3566 0 0 0 0 0 0 0 190834.3545 0 0 390763.0089 0 0 0 0 0 11586.3749 848384.3816 245019.9862 180828.1828 0 0 0 0 270298.1885 C09074;C09391 Clerodendrin A;Cepharanthine M+2Na-H;M+2Na-H Multiple NA;NA 651.2451 251.9 4;4 651.2581_25 0 0 0 0 0 0 0 0 0 0 0 0 0 0 521526.7082 0 0 0 0 0 0 477482.0708 0 0 0 0 0 0 0 0 0 0 0 0 383785.1619 0 0 8194757.005 0 673277.5422 341636.1036 0 0 14691.52103 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53597.53263 381719.8795 0 8868104.439 0 0 0 0 0 0 0 0 0 0 0 0 548306.8191 0 5706600.794 0 0 0 10133332.32 144058.1524 0 709364.5142 0 384386.0271 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375953.7413 0 0 0 493386.2432 0 445120.7189 446585.4437 0 431320.3373 420906.4978 526317.6004 4943472.75 336698.5028 0 462877.9579 557670.6 0 0 13088391.26 553700.0125 0 0 0 0 518759.6411 0 0 0 708237.2357 539645.3149 0 336570.6276 0 0 0 408816.8573 0 0 0 0 0 0 0 0 0 0 770478.5938 380976.1212 0 0 0 0 0 0 1689740.971 0 0 0 0 0 0 1345734.836 1268641.409 0 0 0 1244783.093 0 129965.2425 886273.314 1595847.941 0 0 987004.095 0 1249680.927 0 1045253.091 0 0 0 0 0 0 0 0 0 C11589 BQ 518 M+H Unique NA 651.2581 25 3 651.2857_23.7 0 0 0 0 0 0 0 381261.1692 0 0 398947.5557 278303.2989 849347.1955 284403.2367 0 498792.7684 240652.5582 0 711048.1611 643672.2281 324199.6105 246542.727 0 412787.32 0 0 231776.0166 615980.9029 0 0 535087.9505 289207.9605 0 360706.8302 0 0 524135.1947 0 435446.911 286493.5162 0 193653.4091 136360.9079 186661.9151 0 0 295346.4644 0 0 0 0 0 0 0 413509.0939 190601.3038 0 119545.6714 0 0 175123.6989 0 379564.6558 0 0 1134943.909 277444.7952 284950.6272 416040.4081 289047.3987 459158.4335 398535.1384 0 198591.5577 338158.2544 0 391040.3202 0 382718.3448 0 638970.7859 177788.2991 1306054.962 0 0 0 0 0 0 463043.8887 131968.7119 250775.832 0 0 0 0 0 0 0 0 0 0 712820.9311 254864.215 0 0 1041980.512 347353.8437 826695.3028 420518.112 0 0 548756.7893 514521.0797 564820.872 0 0 1206413.891 324644.7686 0 0 0 0 0 0 229106.8428 267175.5596 0 641149.667 0 0 778362.2091 408674.4684 245945.5753 0 0 0 0 490667.6892 223397.4664 0 0 0 0 0 0 0 0 0 0 244228.8907 284361.8321 0 265285.8548 0 0 0 0 392548.7486 0 245206.0113 0 0 503207.0326 1126368.881 401890.2069 404634.2104 0 0 705822.2002 320816.4982 0 444050.4846 0 149178.0717 0 188864.0413 1011945.224 176315.2244 314951.2537 0 416975.5047 355834.4692 557661.9751 0 0 0 0 0 0 0 C10669;C10693;C17812 Agrimol C;Filicin;Filixic acid BBB;Lappaol D M+H-H2O;M+H-H2O;M+2ACN+H Multiple NA;NA;NA 651.2857 23.7 4;4;4 651.32_26.6 0 0 0 0 233705.7533 172098.6766 1923485.838 192043.4244 901270.1285 535783.0421 0 0 1010479.322 853563.0309 0 0 241376.4078 750701.5912 1410854.836 0 4206649.255 0 0 0 515139.9205 71634.47206 252911.0318 665051.6776 259774.97 0 0 1120773.188 1331477.086 472943.5997 0 0 0 0 558219.4201 0 0 747956.4144 0 0 2416607.206 356960.2549 0 0 0 0 0 0 149234.2658 630671.8014 0 314133.6428 0 0 0 0 0 0 0 0 0 0 996879.5127 466825.4097 0 0 0 0 500111.4464 158630.171 0 0 0 0 0 0 0 4557517.166 0 0 889600.6637 0 0 1340896.845 0 0 0 1604567.885 202985.6577 116173.3339 0 0 0 0 0 0 313168.2913 465277.6609 0 0 0 539402.6999 0 0 0 3432393.162 0 0 0 0 0 0 0 0 445118.3946 0 497297.2364 1146574.773 0 0 2222875.068 0 558355.2327 0 0 0 0 0 516398.1223 0 0 1148864.906 478110.3693 1109197.576 0 2415518.1 190546.9824 381899.4135 0 0 0 0 0 0 365347.2973 318587.1481 4957914.592 0 0 3312405.188 0 416141.485 0 0 601214.0484 0 584241.5523 0 0 2116065.961 0 3009336.404 0 292416.318 592098.3929 0 771014.0417 0 829152.0335 0 815744.5071 0 684532.4019 0 0 0 0 0 0 711952.4888 470492.7568 831715.7817 697982.2233 0 0 0 287466.604 C06490;C11236;C15842;C20070;C20165;C20599 WIN VI;WIN 52035;5-(5-(4-(45-Dihydro-2-oxazoly)phenoxy)pentyl)-3-methylisoxazole;Niguldipine;Dexniguldipine;Lipomycin;alpha-Lipomycin;Penitrem A;DSLET;2-Ser-thr-leu-enkephalin;Enkephalin Ser(2) Leu(5) Thr(6)-;D-Ser2Leu5Enkephalin-Thr6;Pennigritrem 2M+Na;M+ACN+H;M+ACN+Na;M+NH4;M+H-2H2O;M+NH4 Multiple NA;NA;NA;NA;NA;NA 651.32 26.6 4;4;4;4;4;4 651.4393_28.8 1129240.204 0 0 0 284032.5432 301146.2393 0 577291.0012 1232440.027 0 0 487468.5638 750233.4931 0 0 385541.2461 294934.5902 446774.3692 0 0 2779402.781 0 0 1083157.026 294546.2675 348573.5748 693215.2969 0 827784.5594 4340065.532 816900.8043 0 0 0 0 0 503793.4975 0 0 0 0 307577.9728 446124.951 0 0 0 655468.3005 431679.998 0 0 0 0 0 0 643910.1624 0 0 0 0 615962.0938 488777.2882 2126581.843 3718360.32 658715.2512 818453.3873 0 0 0 1012254.259 781836.2876 1776814.665 647447.0954 334825.6363 0 3119772.345 805230.5897 1012354.873 810767.1237 0 291041.9792 0 0 0 0 458954.3955 223719.4372 0 0 1278357.266 0 833346.018 0 0 0 0 0 0 0 0 0 0 0 1630285.94 0 0 630813.9921 421767.2387 0 925062.8323 0 0 0 0 0 0 792273.5431 1124530.198 481801.1812 0 1944830.342 0 0 261622.2817 654775.2056 0 0 0 434596.306 696458.6636 241150.9513 0 0 1276776.376 0 272614.9548 1144086.594 353973.7861 0 0 904907.967 0 0 0 0 0 0 0 0 0 0 955617.7028 583227.0024 270001.9023 1120043.818 1442309.044 557090.3384 0 0 457465.3893 509671.0296 0 0 0 0 359672.4924 1224605.715 814159.2539 0 0 445886.3001 0 0 977549.6571 0 267316.581 0 819247.7147 1244593.327 0 415612.39 0 0 392307.1811 261337.421 312002.3802 0 0 0 0 0 0 C00410;C06392;C06972;C07578;C08998;C14661;C15158;C15260;C15342;C15402;C15468;C16278 Progesterone;4-Pregnene-320-dione;1617-Didehydropregnenolone;Dronabinol;delta9-Tetrahydrocannabinol;Tetrahydrocannabinol;THC;Cannabidiol;CBD;Cannabichromene;CBC;3-Methoxy-19-nor-17alpha-pregna-135(10)-trien-17beta-ol;17alpha-Ethyl-17beta-estradiol 3-methyl ether;3alpha-Ethynyl-3-hydroxy-5alpha-androstan-17-one;5beta-Pregn-11-ene-320-dione;17beta-Hydroxy-2alpha17-dimethyl-49(11)-androstadien-3-one;9(11)-Dehydro-2alpha17-dimethyltestosterone;17beta-Hydroxy-7alpha17-dimethylandrosta-14-dien-3-one;1-Dehydro-7alpha17-dimethyltestosterone;35-Cyclo-5alpha17alpha-pregn-20-yne-6beta17-diol;Rg-Keto III 2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;M+Na Multiple InChIKey=RJKFOVLPORLFTN-LEKSSAKUSA-N;NA;InChIKey=CYQFCXCEBYINGO-IAGOWNOFSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA 651.4393 28.8 4;4;4;4;4;4;4;4;4;4;4;4 651.4515_26.2 2228036.19 0 0 0 0 1229584.046 1767154.145 3040078.349 3550103.696 2781402.757 3800371.447 3649006.081 4177986.646 2946870.761 3729227.644 2979542.734 2339742.166 2819587.586 4072217.972 4087003.136 2798943.978 3378189.648 0 4758027.318 1180504.275 1259389.462 2736671.519 6093216.317 2253722.476 18846794.67 4271450.83 2301971.895 1275083.835 2682439.313 3813913.431 12256705.72 3531598.881 2723619.738 2610350.208 3626122.574 3356854.121 2295505.086 2828267.349 3212614.605 0 0 1381125.914 1687463.573 0 0 0 0 0 0 4045604.96 1832857.324 0 2114238.863 7749612.072 2050436.482 2579250.742 1059515.706 7673672.034 0 2540795.455 6035483.289 6392361.78 3037550.102 3558516.943 3755194.859 10731279.22 5988963.103 0 0 2347858.452 4472901.486 5764001.483 1409538.565 5623700.991 1701401.66 4989976.803 3477324.879 5379283.624 2966620.238 6617114.043 4009984.417 2293772.697 1951421.648 1428763.709 3648305.733 3537426.655 4416555.309 0 0 0 0 0 0 0 0 0 0 2972577.346 4839532.615 1284833.289 1345545.566 3819078.281 7665233.692 9262472.392 4836973.752 0 1791224.265 3930039.513 4688406.369 7340123.986 4290914.383 2963341.148 5309613.406 5980626.888 3886408.971 0 0 2457662.637 4121681.895 4019097.694 2470146.715 4824336.96 2894821.813 5324843.032 2898413 2948325.263 4167155.228 7551039.009 7708544.977 0 1590780.079 1087099.478 912202.4389 4133547.301 3013603.932 0 0 0 0 0 0 0 0 0 0 2594487.996 2877697.607 2205382.376 1654972.799 3389317.265 1342325.248 11985654.3 16130361.31 3491102.66 2239950.621 2876041.765 2791522.799 3608853.058 4115413.729 4305260.607 2604484.02 3972751.396 0 0 3320198.469 2732769.686 6179751.932 2170876.467 4092926.622 2890032.987 3616379.338 3965843.572 5046997.873 2468548.492 3329242.854 3410020.865 6328465.995 2493090.497 2795526.163 1188662.17 0 0 0 0 0 0 C06852;C11845;C13800;C13958 Bisoprolol;N-(3-Hydroxy-7-cis-tetradecenoyl)homoserine lactone;10-Nitrolinoleic acid;10-nitro-9-cis12-cis-octadecadienoic acid;10-nitro-9-cis12-cis-octadecadienoate;(9E12Z)-10-Nitrooctadeca-912-dienoic acid;12-Nitrolinoleic acid;12-Nitro-9-cis12-cis-octadecadienoic acid;(9Z12E)-12-Nitrooctadeca-912-dienoic acid 2M+H;2M+H;2M+H;2M+H Multiple InChIKey=VHYCDWMUTMEGQY-UHFFFAOYSA-N;NA;InChIKey=LELVHAQTWXTCLY-XYWKCAQWSA-N;NA 651.4515 26.2 4;4;4;4 651.5385_24.8 0 1814230.759 2998073.834 4061533.989 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1254193.671 1490952.579 1414212.313 1211156.038 1660721.38 1961910.446 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1456144.609 3265792.674 1596281.985 1632445.353 1528588.956 1535549.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1679763.635 1430704.592 1562624.127 2693750.944 1448379.513 1904233.303 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1468892.626 1471699.542 2805343.891 1280706.927 - - - - - 651.5385 24.8 4 651.6172_23.5 0 0 0 0 0 0 313775.4816 838982.3309 721484.219 370277.592 177751.6517 0 401023.0372 602980.1237 0 0 65944.97086 0 382750.7888 149361.119 948721.3647 0 0 273815.7937 0 0 0 202332.7997 123173.0015 0 207094.2882 751549.0361 0 280982.4731 251333.4569 0 0 401198.8039 146208.1236 129387.1616 544183.4903 218045.5594 0 215986.4999 0 0 0 0 0 0 0 0 0 0 0 176615.7037 0 340735.8381 1003164.633 270168.3959 834191.9983 131352.3157 477366.6957 181189.9093 133138.2451 319043.9753 314035.4678 289772.8024 700271.0102 140816.6121 307687.4326 203792.8058 0 0 200850.1363 148319.6128 341851.4389 101908.8418 0 131979.569 156400.3383 341759.6419 582729.4307 160925.1767 225768.1264 181780.7018 350208.5237 299193.3783 1446036.078 449170.7911 411709.9946 506155.0061 0 0 0 0 0 0 0 0 0 0 235957.3089 119225.2708 0 146268.5471 332740.3589 512066.2344 350558.2217 136791.1202 353557.4747 87594.10461 211328.1236 792652.0615 186692.528 149504.7952 149551.8646 561279.184 329729.3844 865649.695 0 0 84121.59388 250445.5175 535082.2407 78339.20417 207591.8779 538215.0095 0 271987.1719 0 117645.425 823763.2668 188435.5599 166829.8033 0 1047820.795 355389.5171 174635.9928 598555.1948 0 0 0 0 0 715767.7265 0 0 0 0 436277.8668 18241.96792 976921.3002 200520.8437 330494.863 218926.3078 0 0 589768.3181 334916.2 31494.25383 0 0 267820.5302 668312.3684 0 268354.6081 0 0 1202867.157 0 410084.7916 258795.7264 523825.6157 779758.5919 0 240573.76 790835.8731 335205.2236 388119.9802 224055.645 0 242610.4086 0 96046.16486 0 0 0 0 0 0 - - - - - 651.6172 23.5 4 651.6576_23.7 0 0 0 0 0 0 476181.193 177588.0767 313583.0462 260685.3047 210504.1197 1135620.704 743606.6868 375800.1547 533741.0975 257733.9335 204395.7324 534181.5571 385288.1216 366562.1706 187272.6461 949555.9776 0 367843.0038 0 0 207425.2779 517846.0475 207965.4972 0 389176.4174 405701.5288 0 223643.2343 228491.207 0 309623.285 637272.7347 81360.48506 470951.0997 290127.2589 73964.84723 251244.3007 166168.5048 454956.1442 0 0 0 0 0 0 0 0 0 256550.614 350577.6044 2697847.428 192603.2957 403391.2397 492557.1934 638604.3535 293746.7281 283301.4012 209155.4017 273986.1404 528672.8763 468557.4669 196403.644 397200.3453 363535.8272 622445.0178 433973.3797 121690.943 953211.0173 173302.3535 261435.2865 610386.8994 283390.6608 304557.7138 328407.84 344882.7823 167466.8293 412456.5178 352429.5338 306586.7723 300013.8131 209819.2878 172019.3502 547805.5876 301988.9264 310426.3281 568526.3423 413170.456 0 0 0 0 0 0 0 0 0 66168.30596 483667.0978 143879.8111 194245.0265 522272.333 520059.8021 712411.5076 569163.467 179787.614 211648.148 543517.9174 187781.7654 328961.5803 384896.4398 242930.1166 625431.7523 571259.03 416687.5101 0 1053253.522 888456.2735 811191.5768 323202.3674 286089.0333 298303.8887 211999.0517 499290.156 464947.3031 222031.8506 164511.8743 212547.1427 551058.9862 282225.9553 1279247.842 84292.05732 146503.2982 321352.8404 461545.8226 0 0 0 0 0 0 0 0 0 0 386974.3884 108144.2165 192349.1408 170757.5214 372659.6846 194805.8789 0 0 303263.399 212768.2528 269456.299 554040.4206 0 91224.59401 218511.6181 595461.9583 357651.1198 0 0 272638.6511 635528.703 677608.4285 394813.0569 536945.9609 510206.0502 740770.55 283990.1375 1278096.065 251959.8312 575617.1436 462841.2212 731714.2928 455318.5143 242420.4194 0 0 0 0 0 0 0 - - - - - 651.6576 23.7 4 651.7384_23.7 0 0 0 0 0 0 0 0 0 0 0 0 77180.12285 0 0 0 0 0 150555.2579 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1294692.054 0 0 0 0 0 0 0 0 0 699786.2156 0 0 0 0 0 0 919428.7811 0 0 0 50956.20376 0 132124.6398 0 951934.208 0 0 0 0 0 0 0 1387966.498 0 0 0 0 0 0 0 0 0 862797.9544 0 0 155286.1106 290389.3271 332009.6993 201118.2399 0 0 3222241.416 0 0 0 0 0 594406.8994 0 0 0 0 0 295456.5473 294382.3567 0 0 165780.2183 0 0 0 0 0 0 0 0 0 0 0 1168647.144 0 0 0 0 0 0 0 0 0 0 171382.2531 326225.4835 0 0 462091.6314 391490.8152 0 0 1110810.292 0 0 0 0 0 1940120.829 151897.1022 0 0 0 0 0 613373.0188 0 0 0 0 0 0 0 0 526405.197 0 0 520684.2549 0 0 0 0 0 0 0 - - - - - 651.7384 23.7 4 651.7831_24.7 0 0 0 0 0 0 0 921635.2186 530750.1785 417040.7276 695908.0503 1213453.94 924268.2458 678659.4931 1093765.269 701795.7358 386722.1078 492793.1614 280952.5512 808060.71 1475089.691 685695.3682 0 959348.3015 0 0 669393.7666 977907.8283 411569.6647 7838837.672 798228.7918 835981.5082 0 313547.8513 243449.667 8819916.182 873902.1947 1017436.027 718133.9039 571262.8433 818945.2729 666816.0611 197665.7578 601371.0285 0 0 0 66977.39854 0 0 0 0 0 0 0 204040.611 0 1624478.291 1841585.111 1098857.279 1566984.699 356708.1592 3607400.432 0 1738699.712 2032623.584 2632830.02 0 336689.1769 0 2248106.119 840655.4686 0 0 934934.6367 3256644.899 2199639.431 0 593763.7223 0 785955.4187 0 863598.1644 0 1209935.489 1838350.665 2584970.292 309393.931 404330.448 1694258.809 1873339.03 911489.9586 0 0 0 0 0 0 0 0 0 0 517943.4696 0 0 2014649.147 1631403.65 1196279.538 0 953795.0394 1726863.123 579688.3103 2250537.236 2415658.03 2833027.43 698539.6075 2543980.873 1774334.8 1530804.654 6311825.331 0 0 0 0 2288774.333 1452061.342 1908468.634 0 0 2008670.978 0 0 1831104.93 1711967.381 4194934.9 0 0 0 1397336.375 1692279.878 0 0 0 0 0 0 0 0 0 0 386747.3052 321493.6862 344055.0595 382482.2518 1074748.179 445695.2591 8014688.216 8202968.995 454749.8806 707810.8415 1373712.04 791028.2132 0 715105.4666 734292.9619 569181.7437 663389.0711 0 0 980006.0969 618428.1747 1352876.82 644526.7749 609284.8852 581151.7925 1146015.734 949703.3868 1338458.661 0 1069300.221 695448.4058 1260207.569 1121009.123 375953.4181 288069.4895 0 0 0 0 0 0 - - - - - 651.7831 24.7 4 651.8587_22.2 0 0 0 293794.5388 0 620368.5601 0 806868.5953 315527.3971 136258.384 607589.806 737395.6295 1087616.222 508340.4645 561298.8641 330439.1824 0 0 412477.7535 787816.601 323785.6056 643561.3803 0 570249.8836 0 0 629628.6609 1888209.007 381750.9991 0 747513.2613 373132.1957 0 918773.3052 1205548.326 0 501371.0202 433086.8761 548123.1163 668873.0424 666467.9456 193588.3408 1122008.459 625363.8323 0 0 0 0 0 0 0 0 919972.0842 0 520280.5662 338989.5326 0 667946.3973 352039.1033 742052.5089 143592.3216 476486.7219 924279.911 0 0 378552.1622 1025395.463 515692.893 156980.2618 0 436579.3385 1357493.418 0 0 1550385.844 691947.2222 550252.868 304882.3131 829403.9774 369544.9365 830037.6222 239608.3901 486462.2377 453395.1319 686392.8551 231167.2417 503060.9639 332089.9339 139181.2816 250420.7852 563758.9183 286894.463 0 0 0 0 0 126272.4935 1222172.291 273898.504 249407.3151 127922.2114 274324.6371 272567.5833 281361.568 181348.0249 442936.9027 581290.7328 386958.8773 267361.3278 308072.1812 388068.9335 535132.5767 339063.6208 563951.3794 301973.7525 324320.0558 368289.2912 402120.3188 790432.8943 123032.2302 193820.791 518028.0781 435226.599 608273.3557 229402.2213 505246.1476 304628.7134 377694.2655 461889.278 269902.5309 2205370.42 367629.6793 441646.8064 298151.3977 404417.2637 409843.0075 498152.3379 543293.5541 433908.0632 0 0 125248.9024 122257.8284 110869.0873 0 2679724.636 0 0 0 316588.5477 215963.632 133481.6059 298405.3716 533741.3422 340832.4786 0 0 737590.182 1273033.313 237535.5829 204122.1515 0 0 771023.6806 802698.2575 389331.8941 0 0 1383051.205 451132.5279 785344.6782 203870.0951 356843.0748 119429.3873 311025.9768 340513.8355 984582.6195 119023.4823 428636.2689 236825.6292 617509.7983 585164.49 118628.5231 113833.6752 0 0 0 0 0 0 - - - - - 651.8587 22.2 4 651.8803_22.9 0 0 0 0 0 0 822560.3229 909384.5638 524096.1883 538515.8333 105766.7971 1274191.476 0 0 227329.8593 123346.0103 340097.0503 208565.1135 224566.3747 0 803419.2326 1156616.318 0 311648.5251 0 0 0 107756.1986 75057.13156 0 183836.8909 212603.2524 0 483030.4294 0 0 637884.8522 524248.6646 0 377964.7082 314528.9081 0 89850.1661 84495.767 0 0 0 0 0 0 0 0 0 0 280040.1164 0 0 1468137.495 205607.2686 0 1306598.642 0 0 0 1226726.401 0 0 0 105614.9692 0 0 0 0 0 0 313487.6598 1275127.642 0 467287.8201 0 0 0 0 0 0 0 0 1046337.043 0 0 0 1124238.617 4075767.058 0 0 0 0 0 0 0 0 0 1049477.357 1712896.001 551149.9254 707413.4239 0 293212.1159 504827.0733 995257.7122 0 0 0 0 0 0 0 355928.879 791816.1611 324575.3884 0 0 0 1190260.294 0 262273.9981 374424.6523 246732.5705 0 0 959314.8324 279590.6779 111910.8584 129744.5352 0 0 0 219838.9484 110776.1462 0 0 0 0 0 0 0 0 0 0 0 0 211000.1646 183435.3158 2393470.153 1002660.507 0 0 0 410174.7193 1525005.002 0 0 0 274010.8878 0 2264091.025 623958.7813 0 0 0 0 0 0 2352985.569 169662.2616 600548.2957 1521724.573 0 0 70008.14297 31699.33741 0 0 59236.7001 0 1707395.521 0 0 0 0 0 - - - - - 651.8803 22.9 4 651.9556_26.3 0 0 0 1763029.627 0 0 3496823.241 4993327.682 6922167.454 5489247.462 4635887.667 5226706.032 12088110.13 7708166.311 7758491.025 5761770.204 6729224.473 6318976.299 10570012.46 7160700.071 3881337.968 6000857.032 0 8898389.696 0 0 5544309.666 15755830.61 1962352.063 0 13144460 5726696.457 0 5215401.02 8405371.861 0 4393715.305 4045471.613 4095316.861 5844315.632 6105937.051 3929354.216 4381542.982 4406686.739 0 1187923.785 0 0 0 0 0 0 1676666.042 682606.4065 12849130.02 5244146.499 4244283.617 5674905.578 8682552.393 6273376.698 6531101.253 4890437.605 6251953.243 3754259.191 5151643.243 10160114.71 5617204.51 4671640.379 6480620.742 2746930.807 17676930.47 6508946.809 0 935565.604 5275713.027 7097004.937 7151079.877 5181282.88 7048286.101 4195770.822 7843773.662 6847179.579 8431886.542 5751762.69 8846624.858 5672202.071 7096428.118 4412355.869 5111409.067 4814003.141 5390550.833 7067602.559 1246749.377 1892437.732 0 0 0 0 0 0 1597441.083 0 6208093.805 7879522.977 4444178.62 3427384.973 8016585.954 12993147.25 15574266.85 8250861.594 4748688.228 3336970.019 6931299.736 5865485.965 8104848.58 4952973.974 8243365.646 7934983.297 7280839.973 6530224.193 1300801.533 4602383.328 5391810.839 7835210.809 6600508.526 5129002.447 3847789.118 3563835.56 8980138.38 6506135.363 4835621.913 5361783.934 10645831.32 11585231.96 4310881.169 4533649.999 5349104.618 6065486.895 7473199.202 6591655.402 846353.1343 0 0 0 2182176.497 0 5358504.366 0 1633297.337 1487888.26 6395919.774 4399354.486 3542519.703 4118104.737 6343575.941 3962032.279 0 0 8098449.705 3822388.336 5309797.393 5269658.663 0 4589522.623 8310672.169 6668793.572 7473285.732 1725245.352 3683474.86 6924244.984 4900386.317 9131595.746 5314855.279 6244717.264 6315923.618 9824278.661 5319141.094 13322575.98 5734315.247 6602275.274 6317772.524 9476952.523 6013040.649 4690219.806 3221758.894 1592107.895 12622445.2 2849719.477 1362033.592 0 2600235.892 C03614 Inosine 5-tetraphosphate M+ACN+Na Unique NA 651.9556 26.3 4 652.0272_23.4 0 0 0 0 0 0 0 0 0 0 732247.185 1771930.725 0 737312.5955 0 520062.47 207024.2535 390844.7234 0 0 0 0 0 360344.6662 0 0 0 0 0 0 204371.6767 0 0 0 0 0 160721.2406 168715.5799 0 0 681130.3356 0 0 0 0 0 0 0 0 0 0 0 0 0 32516.7357 0 0 0 491777.3145 33216.97286 229897.3545 39609.59691 0 0 20315.86427 1051364.344 0 0 480760.7008 2550129.81 0 198959.2191 0 0 169294.7034 0 0 1034869.023 0 0 758085.0623 0 166229.8973 0 199135.1241 161240.2847 133276.4658 0 868281.644 143208.6139 0 0 0 0 0 0 0 0 0 0 0 0 128349.9847 127888.3741 156587.7817 431239.5932 282445.1974 324558.0381 0 0 0 906148.1409 79950.84517 0 0 197190.3258 591417.3421 128744.9321 336652.2022 272266.4968 0 0 126128.5627 208372.4318 219047.175 468770.1319 203622.686 74911.49221 0 208834.9857 158046.1942 0 387072.3027 368960.6933 85402.91189 0 0 85179.96785 121081.6629 231729.0436 0 0 0 0 0 0 0 0 0 0 0 0 0 183281.81 0 141356.0965 0 0 259257.4161 258611.8796 172476.0608 156045.4152 0 0 0 0 0 0 0 0 135393.7684 463429.8032 256382.0013 301275.2505 197515.0094 1963369.737 247918.1476 160516.2124 0 190166.7273 158987.0742 253826.0771 0 140400.5001 170344.8588 0 0 0 0 0 0 - - - - - 652.0272 23.4 4 652.0561_23.7 0 0 0 0 0 0 0 179391.0446 475951.9959 178181.295 191297.1803 98926.56576 0 0 187667.9314 0 369529.5898 0 154186.828 0 1165102.722 373850.1067 0 293547.661 0 0 204868.3713 0 188408.4448 0 391172.2547 1021512.043 0 1626140.13 0 0 0 340627.2053 306315.7738 107447.9687 0 0 155709.2796 158892.9984 0 0 0 0 0 0 0 0 0 0 120036.9399 182469.9252 0 212298.4244 274944.3324 188074.5053 472284.4532 219838.4542 740804.8729 0 581161.2388 0 885482.1503 129462.1436 348436.8161 87220.03044 0 362691.4879 0 0 498997.0216 337887.4001 534269.9511 206389.0267 257808.9604 0 324090.2043 553588.4891 501589.3855 247803.5878 567399.6689 257707.41 414818.778 83616.15855 161840.8883 532309.197 0 220512.016 0 0 0 0 0 0 0 0 0 0 20096.35437 107926.9537 912133.498 0 180227.7433 259088.408 0 2272831.892 0 1566977.247 0 0 0 0 335529.5689 369066.3527 222424.288 152806.6997 0 0 61754.32032 980433.0967 472946.2033 0 277306.1411 260614.9198 119975.2627 239668.0062 796796.8555 0 171764.5748 326069.5201 163434.622 0 97732.97631 279901.3604 802265.1579 166845.0412 0 0 0 0 0 0 0 0 0 0 0 0 377037.5239 344931.7224 0 0 2311304.776 380650.8157 569703.0145 0 133529.273 483624.2053 0 0 1280653.432 429834.9116 405579.0491 0 0 599010.8254 894554.6683 531861.2947 0 144724.9772 1023223.512 536567.5165 253237.1012 388506.7413 0 350014.7263 58247.31025 279392.9633 543922.4379 0 178617.9682 0 0 0 0 0 0 - - - - - 652.0561 23.7 4 652.1183_25.1 0 0 0 0 0 0 0 712232.966 198538.8816 2245551.049 567665.9229 563385.6437 278695.8396 751145.4322 1450665.199 562541.1806 359955.4894 333789.4976 231673.7537 1080076.281 544583.0178 279431.7916 0 979835.3052 0 0 0 0 2653886.146 3190794.448 0 0 0 199974.5237 0 1945102.147 415694.4446 1087631.807 0 832539.4159 322535.3932 0 428918.2301 360831.9563 0 0 0 0 0 0 0 0 0 0 77600.95874 665920.6803 0 924584.2249 202187.6083 393324.2889 561562.5288 183201.0498 480922.2386 1159017.223 156712.7986 494770.3119 1360845.303 320235.241 588320.1001 370032.9914 1091208.398 2242496.701 0 0 735738.2816 381106.7985 1198622.439 1137958.181 485878.7051 428704.6524 177743.5266 618505.8561 0 1102257.262 3660363.827 338697.4848 138080.6708 783836.3495 1018853.323 1078146.207 996835.8189 572994.4742 0 0 0 0 0 0 0 0 0 0 1106386.641 572696.6456 270614.1242 0 438054.3481 305431.0858 525892.2958 0 0 632050.9618 861203.4345 2812068.521 0 511917.5253 1335136.278 2764016.834 415815.8406 957656.2558 0 0 112194.1425 1314579.807 484036.3547 1988193.498 423999.1792 0 1864633.104 84975.78434 993872.066 799787.6682 461342.889 201497.8321 334944.7037 538714.0554 620725.5419 521822.3615 430212.0171 1420935.354 0 0 0 0 0 0 0 0 0 0 445118.1292 1465110.268 284001.2991 422974.3826 435140.0223 0 2679778.607 2145894.9 896933.2174 1615872.577 672526.1187 522568.8981 0 0 525290.1248 731730.9088 659088.5115 0 238757.2255 408461.6146 247140.7008 643629.5822 358329.2891 2946661.418 431772.6407 242849.4847 124207.2094 440221.2773 0 359883.7324 574841.1258 461611.0386 1598415.976 505155.4618 1010642.753 0 0 0 0 0 0 C10219;C20638 Corilagin;GDP-4-amino-46-dideoxy-alpha-D-mannose;GDP-alpha-D-perosamine M+NH4;M+ACN+Na Multiple InChIKey=VXMKYRQZQXVKGB-CWWHNZPOSA-N;NA 652.1183 25.1 4;4 652.1677_23.5 0 0 0 0 0 0 0 985959.0002 600998.5702 0 0 387821.6365 433956.823 759897.6097 486857.3728 157422.0501 452361.9887 410916.2795 210673.1501 933152.759 751431.0361 543575.9591 0 86170.06851 0 0 339234.4262 1747416.576 121649.1133 0 1003326.04 767726.6864 0 194038.6468 283526.5503 0 197984.2558 0 100912.1855 41764.23869 234500.3297 330515.2663 59840.78643 0 0 0 0 0 0 0 0 0 0 0 414199.3172 303585.9688 0 257797.9446 208871.7416 427215.2759 268947.5228 203123.4757 257257.2662 196162.7876 321850.2847 315078.3963 365156.1405 256478.5359 240179.7888 257821.4762 307635.8586 184827.4196 0 0 178019.413 206648.8307 449579.2808 284324.0246 205634.5113 267341.9048 938447.5681 231254.3529 1656923.889 272700.1215 384177.4335 593270.0576 200776.6137 104880.1996 287432.1049 226905.1199 201905.581 178215.0532 0 0 0 0 0 0 0 0 0 0 41780.48439 123137.1968 0 118540.5076 464602.8598 304768.9073 372895.9811 626205.7761 165933.2716 153822.1476 145480.1526 0 578808.1303 891638.8019 405045.077 311749.47 135965.748 888179.5687 0 0 182011.5297 622696.9439 208855.8822 329755.057 201254.7469 0 157202.8817 1377730.484 0 136650.1743 429250.9221 235258.5308 0 918465.58 451227.9392 423628.2768 417660.7823 234268.8952 0 0 0 0 0 2211485.5 1265033.434 0 0 0 151309.1005 112157.7705 106276.8558 176228.9576 220553.6498 234223.7675 0 0 259962.2232 88858.06765 95474.22992 210721.1459 0 0 422759.2272 164818.9071 729205.9097 0 0 103181.4132 184764.8588 779125.7794 346871.8859 194114.299 0 241977.5529 1119269.885 460230.486 0 286103.5871 458492.0957 314191.8523 169189.116 88577.39005 0 0 0 0 0 0 0 C03368;C06691;C10227;C19850 7-O-Phosphohygromycin;Actinorhodin;Actinorhodine;Gallocatechin-(4alpha-8)-epigallocatechin;4-O-Phosphohygromycin B M+2Na-H;M+NH4;M+ACN+H;M+2Na-H Multiple NA;NA;NA;NA 652.1677 23.5 4;4;4;4 652.2309_78.6 0 0 0 0 581588.7762 611802.9716 387717.7806 1032064.479 317024.9348 293219.25 303811.4318 505790.4271 550310.425 406020.2462 631519.2916 470297.6689 311892.8925 825488.42 769647.7115 298405.1111 277766.8356 367999.9794 834225.0876 316922.7285 590516.2783 609395.3209 379757.6591 487316.5067 420391.1003 474657.4854 408773.6457 232674.5809 554814.1698 440799.0413 425078.5203 344281.1947 413114.206 496750.3499 288120.0421 331461.2108 447213.1066 488863.6737 277826.3325 359435.3839 733019.0804 0 0 0 0 0 0 0 0 0 1104491.099 0 0 729207.2958 0 626732.1538 0 518902.3028 268751.2694 504117.4453 212240.252 0 0 292059.4592 222222.3086 356274.4118 1873580.254 0 0 0 223956.2172 535153.8875 663356.6268 111240.1482 228111.6881 963784.2401 206932.6384 528203.4777 289332.2391 781621.3268 395104.6703 1164628.611 372659.5872 874124.2623 470079.8298 257323.4168 716300.0956 165511.5207 104128.4446 62821.67934 0 0 0 0 0 0 0 0 105794.5935 934834.1174 824214.6516 1075926.873 284964.3569 2306623.339 1398411.729 1525352.138 685084.3557 1461168.89 915099.9645 123234.2345 105790.9588 0 685757.8072 1098515.536 85771.74429 70153.07036 0 0 447617.6842 191682.2422 838936.6018 208081.3306 320982.8467 509999.4363 836781.2456 898552.8933 924267.1083 234343.3416 426285.8364 0 1545202.341 0 0 205874.0506 815410.1953 689289.9226 0 0 0 0 0 0 0 0 0 0 1298154.351 0 0 0 40734.99416 161621.5902 1629692.685 604888.6391 193439.1555 410182.5092 146949.0321 917565.4709 0 245657.2385 261704.1182 264929.9635 477283.109 0 0 625923.8919 260077.6416 598088.1255 0 215972.5058 681061.9608 1097569.889 301767.6131 1514350.942 473421.7614 205782.9878 616749.1316 270570.9732 1188409.631 110765.042 1124821.044 0 532156.4918 0 0 0 0 C10644 Atalanine M+ACN+H Unique NA 652.2309 78.6 4 652.2547_24 0 0 0 0 0 0 0 542149.6316 156611.5174 0 1361980.202 0 0 0 0 0 0 0 0 0 0 0 0 525517.5732 0 0 0 298924.9024 0 302452.0097 0 0 0 0 554707.4572 0 0 424399.6479 0 0 0 0 0 273905.1483 0 0 0 0 0 0 0 0 0 0 0 130817.7922 0 229220.9038 1800322.747 0 194426.0244 609220.4056 0 0 1330160.08 546501.9258 295306.9465 0 0 0 572552.9734 0 0 0 0 475793.2134 141185.6525 0 248504.1252 368743.7772 0 127576.8697 0 0 1069157.906 627849.0213 0 0 301510.5395 0 0 0 0 0 0 0 0 0 0 0 0 0 765975.1547 251168.9531 98811.82466 314255.4529 0 770460.4704 428524.9326 712659.342 0 95803.86605 394901.4688 499349.3806 177768.3402 275049.1166 236426.6611 270949.4402 808439.5451 0 0 0 2174306.744 0 0 2260609.174 0 533441.3391 0 0 0 0 115311.4584 130970.304 1407831.011 1349430.154 741463.0098 237849.6617 309629.8667 381681.5762 0 0 0 0 0 0 0 0 0 0 1675959.545 0 132463.3509 159357.0852 190036.8945 0 194045.1916 342848.3965 0 549436.6222 0 528057.5728 0 0 281510.2674 339264.5189 180551.1939 0 0 0 0 0 585333.1925 0 623656.2958 0 0 677177.098 0 329217.1585 0 346932.884 0 0 0 0 0 0 0 0 0 - - - - - 652.2547 24 4 652.3099_23.4 0 0 0 0 0 0 0 248311.2335 0 125407.3661 93089.42037 0 545132.7567 846543.8808 508296.282 138446.9229 548618.3142 63277.51638 1489866.145 1024259.021 234444.935 0 0 330915.8481 0 0 457327.1412 406624.6717 0 0 273381.37 215103.6748 0 0 208117.3736 0 0 211836.7999 79997.31896 0 0 0 20407.52826 251796.4872 0 0 0 0 0 0 0 0 0 0 250575.3669 182219.1549 0 1957239.818 306609.8906 218303.9757 148139.0463 403235.963 212520.2003 416499.8902 0 286442.2445 235942.1707 189800.1921 216278.5666 0 251785.6067 317939.8601 0 0 243226.9052 279797.6702 253059.1886 251755.187 196106.4923 176277.3129 292903.1458 247149.6915 282067.5917 0 302195.3842 336252.8706 181769.1175 274584.5519 221076.0139 200781.6835 191657.7157 280514.0721 0 0 0 0 0 0 0 0 0 0 0 297798.2726 0 0 541601.3305 1295364.762 538711.3903 271195.8499 0 0 475854.002 283464.2324 843365.9899 406459.7875 194831.4767 73377.936 520039.6671 564701.8396 0 0 0 0 328017.8737 0 75176.62276 267477.6661 1437210.285 772323.6064 0 345866.1065 575943.1367 536818.4319 0 0 46290.29174 0 328709.0669 335350.0672 0 0 0 0 0 0 0 0 0 0 421423.0816 321016.096 497858.0165 196392.2264 351769.9271 0 0 0 209055.0595 0 366696.8393 0 0 0 0 0 183043.2103 0 0 0 138590.9616 0 312926.8541 0 702012.3966 466832.3084 0 501603.717 0 213894.3979 364893.5809 458223.8319 407816.9723 180030.9286 0 0 0 0 0 0 0 C05795;C08683;C08691;C19704 D-Urobilin;Falaconitine;Indaconitine;Dinoflagellate luciferin M+ACN+Na;M+Na;M+Na;M+ACN+Na Multiple InChIKey=DOKCNDVEPDZOJQ-MBTHVWNTSA-N;NA;NA;NA 652.3099 23.4 4;4;4;4 652.4097_34.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 64722547.67 0 0 0 0 0 58117619.56 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4456279.696 3850940.63 0 9052059.144 0 0 0 0 0 0 5303262.526 0 0 0 0 0 0 0 0 0 3708761.67 3721399.954 0 0 0 0 0 0 7937851.319 0 0 0 0 0 0 0 0 0 0 0 3867125.975 3838251.376 4287335.606 0 0 0 0 5377603.882 4238146.616 4161413.276 6413457.806 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4247242.685 4296172.171 0 0 0 0 0 0 0 0 0 0 0 0 4974037.727 0 0 0 7283908.733 0 4375132.205 4283778.951 0 0 0 0 0 0 0 0 0 0 0 0 0 0 64991057.45 61177015.45 0 0 0 0 2722514.089 4389295.321 5200211.914 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C01946 Oleandomycin;Amimycin;Landomycin;Matromycin;Romicil M+H-2H2O Unique NA 652.4097 34.5 4 652.4454_24.3 0 0 0 0 0 0 0 0 0 0 0 0 441774.6168 0 0 218770.6891 0 0 547211.8959 0 0 0 0 171525.9082 0 0 0 0 317002.7952 0 0 0 0 0 0 0 0 0 364836.465 0 0 89914.41873 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 432562.6809 0 0 0 0 0 0 0 0 0 0 0 0 0 186507.8238 0 298536.9583 0 0 0 0 0 0 0 267242.746 0 0 0 221674.0781 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 566220.7432 0 0 0 0 0 0 0 0 0 0 0 282663.4441 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 383025.8923 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 652.4454 24.3 4 652.4723_26.6 0 1498056.707 392967.2439 613114.1989 0 0 2097617.391 1464546.369 1751688.587 1322712.914 1341966.519 1823625.882 2918240.374 1902586.024 1975000.386 2940368.867 1486821.698 1655913.085 2464451.255 2483259.597 1491096.28 2075471.063 0 1873227.806 0 0 1273165.979 3015714.592 925742.365 0 2366892.323 1318261.177 0 1260419.513 1613351.843 0 1745974.777 1334382.189 1203225.233 1648025.869 1449826.538 2229911.282 1422572.172 1371934.967 0 0 4181104.772 7372930.431 1340326.061 379323.0957 0 0 0 0 2989960.536 1357750.553 0 1169606.715 2347252.346 1617599.272 1962453.927 1188902.379 2583708.316 917427.3763 1661316.688 3318598.032 2000958.568 1490419.287 2427418.592 854393.7205 4699168.28 2745711.738 0 0 1174713.6 2189039.859 2191961.449 1566454.706 1688158.56 1238439.385 2206293.428 1464702.159 3200845.046 1941784.429 2443959.457 2056810.598 1787442.706 961069.3529 1760801.642 1169801.487 1579117.674 2039348.54 0 0 0 0 0 0 0 0 0 0 1518125.266 2484080.091 1425256.926 572491.3707 2408332.817 4635520.793 5755996.855 2302116.369 1579079.735 1173381.923 1775461.828 1627266.992 2738433.65 1955635.54 1624670.386 2631924.934 1979294.667 1828128.79 0 0 2863125.893 1816216.018 2031513.867 1698127.883 1639211.487 1694570.745 2447799.366 1368830.006 1153798.423 1420162.002 3639549.237 3391025.952 1268602.967 1323215.434 1154943.051 1519239.732 2264705.055 2260566.502 0 0 0 0 0 2995711.071 0 0 0 0 1830266.65 1743498.219 1233436.652 1184722.307 1742320.472 1263781.013 0 0 2403480.936 1532987.255 1659199.267 1401890.423 1741180.642 1735020.538 2147724.225 1747412.928 2118383.781 0 0 1742019.182 1557843.303 2956210.727 1667796.641 2405477.807 1699063.602 2128409.255 1621002.874 3285452.402 1855327.822 2083382.566 1810744.273 2517626.973 1639477.705 1534034.116 1014024.511 0 0 0 2418999.633 770293.6856 0 C15884 2-Ketospirilloxanthin;2-Oxospirilloxanthin M+ACN+H Unique NA 652.4723 26.6 4 652.5506_25.3 1102677.735 5757674.036 1827133.504 1859479.322 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3892498.59 2424765.605 3796163.908 3066150.266 4334094.755 1903761.586 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2374438.171 4677538.631 3188615.707 4377907.64 2983284.931 2665244.109 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2709473.095 2632007.274 3653479.617 5563713.988 1874995.327 1981854.34 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400952.1043 0 0 0 0 0 0 0 0 0 0 2038931.597 3508373.625 5287853.05 451173.6171 - - - - - 652.5506 25.3 4 652.596_23.5 0 0 0 0 0 0 0 454665.9605 480198.1679 116850.1525 0 399150.9506 367945.0003 997328.3915 577070.4525 114341.3137 418014.1945 294433.9635 1727354.528 81579.62448 82479.29819 497010.0682 0 414075.6148 0 0 0 595619.3394 0 0 809797.2964 248192.1206 0 29123.76046 0 0 236083.1762 601131.8922 177102.7632 249079.7598 435758.59 212934.1741 133305.2102 79227.78185 0 0 0 0 0 0 0 0 0 0 328356.4561 1253926.398 0 0 659021.9287 0 453640.0666 0 287162.6116 0 0 458943.0785 0 896265.4673 980451.7602 191130.3539 312428.413 449486.8046 0 0 0 0 631503.9591 1297647.456 0 0 266817.8144 461760.6181 442335.6208 333866.3112 807953.1189 0 321838.8461 0 209956.4376 336320.8503 515722.8362 1448168.916 0 0 0 0 0 0 0 0 0 0 0 139897.1455 184865.427 0 1157970.494 500651.594 771225.7612 619369.7653 301076.5033 84631.60962 0 73705.13133 408707.7866 88307.96364 835868.2377 0 481686.0112 0 0 0 200864.5747 132293.8586 734486.3968 878333.998 0 697206.6708 220737.7299 131983.167 0 0 711367.8048 554706.0533 0 0 436270.8041 0 253882.7419 929407.3207 0 0 0 0 0 0 0 0 0 0 225397.8138 246120.9276 360635.6342 191794.3068 241581.723 187125.0502 0 0 356963.8962 356191.5423 427635.3414 166090.3938 0 264693.1358 325588.5495 258248.7659 240822.9567 0 0 411444.2502 250084.021 187955.2481 372724.4569 275184.0654 349417.7719 232976.9363 203569.6458 533701.9061 254358.2687 214488.1943 273029.0836 323943.8764 250636.7422 239697.133 262829.3154 0 0 0 0 0 0 - - - - - 652.596 23.5 4 652.6228_24.1 0 0 0 0 0 0 1758964.895 0 0 0 0 0 0 0 518415.5907 406930.2845 0 120465.8001 604669.1487 234614.3148 785653.6505 0 0 0 0 0 0 849595.0745 0 0 645222.7138 0 0 985586.0672 0 0 0 0 517667.8461 987331.6466 292447.6845 0 0 232382.4488 0 0 0 0 0 0 0 0 0 0 238854.5021 272787.8064 0 713792.121 134658.4446 917627.5258 617534.6417 634229.9939 0 827421.3938 232044.1929 524037.6404 535273.9836 0 0 649567.2632 408734.8985 788159.0785 0 0 1296304.048 287784.142 155939.3325 558083.5342 139656.3565 376904.3955 266506.5323 213081.4507 190452.5407 595938.4805 198741.8872 170090.5686 2235557.777 1540197.808 215543.2724 342485.8033 1195798.462 0 434180.5811 115062.4429 0 0 0 0 0 0 0 0 555685.9612 135836.2647 0 616056.7436 679604.8129 143649.5634 345451.8278 0 0 522515.012 0 1349427.12 358564.9585 203054.7044 474282.3889 0 1150446.441 0 0 0 2192386.602 966128.351 259577.6156 585138.4912 629126.4904 476304.638 0 1020806.047 0 0 730372.5945 396882.0302 1552947.946 1286528.176 886455.4694 427683.4259 1349226.295 53163.36378 1621495.192 0 0 0 0 0 0 0 429352.1235 0 370758.9827 434254.1961 838526.2203 391833.0166 325117.0884 558472.996 0 0 0 0 32525.33442 1108190.309 0 156252.1412 0 402640.7496 350767.1596 87280.97202 2150126.854 206490.3276 0 299655.4076 334157.2177 163912.9909 794519.9473 386959.6926 108016.3386 573099.0664 783413.4031 235282.4906 789870.0783 228875.9077 93322.09923 430095.2313 999558.4795 2176142.163 697664.8097 0 0 0 0 - - - - - 652.6228 24.1 4 652.7118_71.3 0 0 0 0 0 0 234900.0476 0 246385.034 996096.0304 542933.6412 776114.8085 105849.1228 618405.0211 298924.6052 0 515044.8275 655632.2602 487523.604 0 313044.1336 691630.7865 75158.36511 426155.9665 0 235734.6286 282307.5789 467556.9779 683617.3518 391250.3232 440900.5199 418562.3376 849585.1716 565657.8021 671889.1556 0 0 0 1003285.639 426127.5168 0 543570.1155 1231134.752 0 0 0 0 0 0 0 0 0 0 55953.75004 790635.5989 531484.2792 910552.9048 404661.6645 189061.8627 217201.9489 334024.5625 158366.612 610086.6842 1000557.76 342943.5696 469006.484 355409.2446 305823.7391 313241.1146 323252.1 0 579776.2105 0 0 42447.94958 386096.257 0 324636.6186 201476.4926 0 0 247578.4905 168852.188 308855.4326 157960.8355 304936.426 318582.9237 0 148155.969 196055.0466 347563.8008 0 0 0 0 0 0 0 0 0 120479.1088 0 484693.9723 0 360883.6998 151513.1773 337725.8847 360079.9208 369129.0636 135395.1389 119683.1382 138366.7299 307957.9186 134935.093 262897.817 264526.1975 0 128127.9421 219787.5424 270927.7987 0 0 367181.5141 329435.2971 213001.702 254576.9718 360628.6248 0 259732.4796 182208.5557 127054.2846 0 264409.3966 118652.2644 124125.1519 0 129646.6793 0 336694.8482 244091.2428 413443.624 0 327968.7787 0 0 0 0 0 0 0 369435.3025 225165.1353 0 234987.7345 0 0 0 0 199969.2924 146996.1717 145547.7355 0 0 0 298206.2961 0 224682.662 178228.5203 0 0 0 297432.7804 0 158363.0918 382970.1334 303831.8188 368806.1222 0 148354.1441 134290.5916 166196.336 259878.1352 0 288563.7773 272432.9423 138905.7665 0 0 0 0 0 - - - - - 652.7118 71.3 4 652.7196_69.1 0 4037123.29 0 0 685574.3 846258.8425 789416.9927 716559.4007 680327.8582 965048.7518 770938.0227 741523.0928 588202.2823 672883.1772 757841.4411 840793.3624 656499.3555 811908.6479 752205.7303 687018.7619 654221.8341 970228.0537 1246783.345 678395.0838 727288.4647 717491.5036 759562.5578 679803.1187 828314.6115 996315.2691 1662920.75 770748.7451 892999.2204 972594.1428 994791.7629 0 537929.4368 817142.9474 791924.5043 807985.2446 994689.8625 883406.0601 628111.0483 844299.6408 823261.7328 890281.0036 1238641.551 2250893.886 3496575.027 2631546.663 2607195.151 2095791.494 2091694.058 951281.8901 1469716.737 783098.0424 1673025.35 1097007.18 1337218.655 479976.9786 672136.2787 572956.1497 733364.4087 2196362.238 1015583.638 809963.0967 710377.2687 606703.2669 407778.6119 558118.4961 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1922072.278 2704760.796 2638901.658 0 0 0 0 1773598.77 1008754.141 0 0 153742.3504 0 2567489.272 2078323.116 1473363.987 1596177.536 2832408.581 1404630.854 0 0 3576768.234 1749009.422 1827299.77 2554910.963 0 2179080.254 3456815.48 2488390.316 3597156.466 0 0 2663273.28 2182105.792 3972459.759 2033172.941 2945028.162 2134378.976 3155603.05 2108885.464 5310181.288 3555296.871 2830820.107 2317943.287 3848628.413 2304775.634 1892481.726 938286.7531 0 1697802.689 3572790.531 0 1394529.036 4836187.86 - - - - - 652.9771 26.1 4 653.1221_23.9 0 0 0 0 0 0 381064.2541 500271.3895 955616.5146 529397.5808 481549.5682 595415.462 864945.7626 542676.8063 680628.9646 760833.6794 628593.0718 492666.7754 811976.0072 563712.9825 471256.6268 692766.7348 0 898208.8518 0 0 396296.9893 811258.5908 258167.1559 0 926036.3667 489807.7946 0 388015.2561 771335.1296 0 581528.4169 296326.078 391371.5439 715852.8903 504910.7842 235840.546 355711.368 388680.1638 0 0 0 0 0 0 0 0 0 0 599341.9055 426234.9052 276214.8406 435946.6541 436822.3271 485717.3628 528840.3561 314113.8069 655173.6696 236076.9469 579186.2135 1150860.131 716495.4517 525220.9074 632485.5147 295483.7594 816297.5155 1018855.909 0 0 378793.158 629022.2893 962836.6768 471985.74 533829.226 251464.1261 702119.6132 380643.9938 722495.6623 853213.5079 838180.709 741974.2493 820706.3033 238467.5755 376866.6772 632986.2517 861838.271 484072.9063 0 0 0 0 0 0 0 0 0 0 499621.123 485113.6687 349070.592 319013.6298 688521.7093 922073.3819 758942.9605 650265.0424 498683.2076 248630.6746 1169998.809 382394.4692 696908.5269 805378.5047 667262.4066 534131.5034 650693.3526 601790.4057 0 0 1012647.048 556248.7702 588338.7781 443416.4111 456263.3655 596628.8479 737877.4892 569515.8046 406413.7692 603013.8612 903789.0715 679902.4285 620775.8012 501638.38 234708.0737 808956.8264 834923.1742 826631.0888 0 0 0 0 0 0 0 0 0 0 552185.2692 407240.0834 347074.8351 337948.3761 649210.2046 458592.2663 0 0 575733.5745 508878.6692 484991.6088 503473.9866 0 364540.344 688950.8192 734784.7974 737218.5802 0 0 541270.2319 662098.5957 927031.8999 615493.8139 838360.8083 491001.6424 573195.0252 478069.4728 1360408.274 430485.2603 691546.7334 749167.6959 1061387.821 887602.2636 466471.4909 219842.1294 0 0 0 0 0 0 C06018;C19881;C20156;C20415 dTDP-4-acetamido-46-dideoxy-D-glucose;dTDP-4-acetamido-46-dideoxy-alpha-D-glucose;dTDP-N-acetylviosamine;GDP-D-glycero-alpha-D-manno-heptose;dTDP-3-acetamido-36-dideoxy-alpha-D-galactopyranose;dTDP-4-acetamido-46-dideoxy-alpha-D-galactose;dTDP-Fuc4NAc M+ACN+Na;M+NH4;M+ACN+Na;M+ACN+Na Multiple NA;NA;NA;NA 653.1221 23.9 4;4;4;4 653.2038_23.8 0 0 0 0 0 0 0 0 0 0 0 0 233543.5906 0 1259862.661 137772.4559 183850.0741 588263.0162 29627.31333 0 110359.5891 0 0 298273.1677 0 0 0 0 0 198127.7754 0 0 0 810597.1217 0 498610.3252 230514.9509 0 0 91120.37158 0 523778.0969 0 0 0 0 0 0 0 0 0 0 0 0 245158.2884 178214.3063 0 366633.2983 223189.5187 20963.19421 0 229683.8408 349897.422 1036767.764 0 423771.6284 638253.6263 539418.4943 167557.5239 201885.6548 306550.3622 360808.4939 0 0 85294.14878 189875.8423 0 290408.4643 0 580977.4168 1905792.416 0 1443844.255 327324.496 295733.2773 76202.7021 0 0 28286.06444 0 0 539363.6288 0 0 0 0 0 0 0 0 0 0 725000.6217 196346.6019 79008.82505 0 76642.08307 1328869.38 41590.22845 0 36318.06925 0 0 687875.2435 470988.0441 0 0 84464.50823 0 0 0 0 0 108397.3292 231749.5839 0 0 340447.388 305375.5889 0 183070.9429 848403.2624 0 0 0 330728.6651 0 1061118.222 192116.2781 167066.5676 0 0 0 0 0 0 0 0 0 0 9665.343023 406444.2703 0 0 55038.53639 0 0 0 147802.2411 184806.9355 94886.1105 0 0 0 0 1175374.361 610208.6199 0 0 298971.8603 0 0 314482.8341 529543.6719 973644.799 0 991258.4244 34405.98917 66909.28937 176097.1029 485081.3736 0 0 250496.6513 0 0 0 0 0 0 0 C12310 Esmeraldin B M+H Unique NA 653.2038 23.8 3 653.2882_23.8 0 0 0 0 0 0 375535.9627 538136.8024 618560.8128 439543.799 559222.5177 519350.0878 686307.9831 592336.6371 572334.701 723839.0608 469058.9931 439278.0528 565376.2699 658600.1688 401312.2043 484643.2078 0 622978.725 0 0 454126.076 724471.2813 355914.8087 0 709530.5425 542075.4937 0 476862.7376 636262.222 0 464376.0977 474806.3996 428403.8231 509518.4304 444081.5164 374444.5526 440279.0367 523630.8344 0 0 1156902.049 0 0 0 0 0 0 0 327799.0224 202544.6744 0 699150.2999 670362.839 882244.1736 671460.2994 329560.8458 1263291.186 0 400333.5245 1061532.677 596583.1068 399366.4138 1323217.809 281858.2619 1335065.815 297870.8515 0 0 228128.9566 558706.007 853532.3996 285929.137 637780.8202 103704.7619 1096020.685 283661.2325 1099257.202 607876.0762 1258155.288 1020195.604 800374.9511 938484.6628 474929.5942 165067.0333 659990.1265 915560.836 0 0 0 0 0 0 0 0 0 0 91263.93728 373239.2674 597220.6407 341113.4054 912739.6527 670110.5469 800861.0491 816781.6287 364546.2426 798994.2979 778522.3697 755395.5131 999958.7998 637709.5721 814429.3843 851608.8706 965115.9742 475849.1472 0 0 594564.2139 1268016.959 594859.1061 395450.2801 334170.8531 796454.4494 1178930.761 681297.2684 486119.1258 614930.3526 1007510.316 1115658.414 125809.1736 348043.0711 595391.3504 379044.8067 499135.4374 741338.9875 0 0 0 0 0 0 0 0 0 0 228081.8733 142067.2307 256844.1146 186699.3821 701529.5374 255362.9831 0 0 638000.6459 649877.3269 533332.8151 660305.9105 0 0 0 756626.9103 983703.7169 0 0 431692.7152 663942.0704 1327831.959 616250.3552 664573.3231 844847.9344 723508.6647 576366.7139 1532399.891 683793.7979 522757.68 703899.5881 1291030.705 1077587.997 232182.6136 0 0 0 0 0 0 0 C05202;C05317;C06516;C06518;C06520;C08018;C10580;C12329;C13235;C15018;C15362;C15620 3-Hydroxy-N-methyl-(S)-coclaurine;(S)-3-Hydroxy-N-methylcoclaurine;Nororientaline;(R)-Norreticuline;N-Norreticuline;(S)-Nororientaline;(S)-Norreticuline;Oxycodone;Cephalotaxine;(RS)-Norreticuline;Norreticuline;Procaterol hydrochloride;Lontermin;3-Hydroxy-2-nitroestra-135(10)-trien-17-one;2-Nitroestrone;4-Nitroestrone;3-Hydroxy-4-nitroestra-135(10)-trien-17-one;GW 6471 2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+H;2M+Na;2M+Na;M+NH4 Multiple InChIKey=DAUPWJBRVZCBQB-AWEZNQCLSA-N;NA;NA;NA;NA;InChIKey=BRUQQQPBMZOVGD-XFKAJCMBSA-N;NA;NA;InChIKey=METKIMKYRPQLGS-UHFFFAOYSA-N;NA;NA;NA 653.2882 23.8 4;4;4;4;4;4;4;4;4;4;4;4 653.4643_25.6 0 0 2775798.133 0 0 0 7184890.606 9522577.94 10936204.9 8762533.94 9920738.283 15902455.88 17702377.56 12119178.2 12940217.09 10715694.88 15680441.14 11340189.58 29319204.62 10920884.92 9418827.105 10087693.16 0 15517419.29 0 0 10792968.33 19382524.94 6850998.517 13354369.53 15893029.29 8046452.32 0 9711902.165 10623715.38 0 10473705.04 7154854.167 7714339.601 11704115.27 11450272.42 9314161.832 8986111.739 10263201.49 0 0 0 0 0 0 0 0 0 0 12730066.87 11247704.53 0 7822540.345 11174212.91 9410807.423 14328222.66 8541474.51 16167592.53 7486434.247 12885356.96 13504689.7 15342278.74 7821603.945 11075243.21 5102729.527 19373220.94 17181980.02 0 0 8561317.477 11646504.22 11832370.76 8880404.52 15431964.71 7589779.271 15973828.8 8205385.468 15820461.33 10483499.48 12426922.36 10833094.74 15089924.18 6800903.446 9499514.187 7139901.011 13593716.51 10135922.49 0 0 0 0 0 0 0 0 0 0 9658660.447 13997084.21 5230325.253 4891504.72 14250439.97 20028515.4 17729979.33 14651763.4 7816992.182 7908785.056 8263591.019 12428951.97 19074140.12 10691731.49 10078613.06 17855380.79 11357962.26 10954296.42 0 0 8594553.286 9191235.136 18419199.72 10177180.92 8548026.856 8322491.518 8398021.952 10489196.87 9173937.647 10938434.34 22826879.17 20517902.54 7893531.203 7560166.341 9541383.164 9001987.562 12428046.24 12765838.56 0 0 0 0 0 0 0 0 0 0 11613828.73 9519186.759 6284829.343 8315070.187 10620994.46 6998899.975 0 0 16144656.17 6819459.105 8493550.796 9977061.488 0 9481890.796 17118891.23 11355710.29 14501630.69 0 0 13128686.19 9997390.719 19403042 14379259.63 10004945.05 10649157.15 12729451.02 9987346.388 25196460.11 12010201.53 20559152.11 12305113.51 16059585.39 9443623.061 7184133.493 3239230.817 0 0 0 0 0 0 - - - - - 653.4643 25.6 4 653.6209_23.7 0 0 0 0 0 0 0 174134.1432 893609.3767 185028.51 480264.2856 868802.9401 350099.7881 1060583.392 856193.0536 1160120.356 1399062.144 343788.2454 557761.3886 264595.4211 75437.39795 407721.662 0 974880.3453 0 0 88990.31668 836882.2545 354684.6961 0 932447.7159 0 0 1368431.833 679161.4176 0 2509696.724 252673.6181 633302.2642 275882.6311 387288.2552 0 0 101320.5933 0 0 0 0 0 0 0 0 0 0 316451.6865 299134.9823 0 372864.8218 416629.5352 461933.8759 374060.2841 325150.9628 357524.6956 274754.8786 289484.5132 559024.8141 521973.8667 338090.3205 334288.6482 288650.7156 433705.9802 422829.9708 0 0 297243.7164 486693.1443 529943.798 383782.0289 332620.5061 276769.373 404481.6836 259992.3405 525940.1476 440728.5468 419089.0012 468490.3251 483751.3371 257061.015 525163.7715 337174.1275 332843.8122 380522.1245 0 0 0 0 0 0 0 0 0 0 0 305502.4156 0 0 1795896.696 1290678.089 1572216.449 1091426.382 0 0 171213.9992 417088.9279 122823.8723 1839301.48 0 176811.0843 406480.7095 543234.1962 0 0 863386.5625 872586.2339 1487100.032 170818.0857 955681.0037 548078.3671 1044560.635 244760.6936 531600.6751 302301.6249 490530.1962 976877.5317 0 0 0 0 912810.1367 484306.8891 0 0 0 0 0 0 0 0 0 0 244126.0866 697245.9725 0 0 432708.811 0 0 0 1211782.841 539308.0988 0 1427645.893 0 0 866094.6285 457767.1962 664621.0979 0 0 507894.0817 1036208.932 1604582.807 734994.127 0 1022757.583 524578.8798 245765.1484 1206881.25 329289.025 979045.3336 606129.8974 1227799.202 268354.6151 215490.7619 0 0 0 0 0 0 0 - - - - - 653.6209 23.7 4 653.7034_23.8 0 0 0 0 0 0 0 0 545133.8351 199775.5175 291559.0909 122167.4552 978513.1636 384132.3358 612377.2523 272780.4048 39569.29506 0 0 0 408865.0465 270191.1394 0 0 0 0 0 609438.9817 0 2965693.916 0 0 640483.9542 0 0 1870126.362 0 0 132132.9782 823858.0518 146817.9015 344200.8383 0 510078.8478 0 0 0 0 0 0 0 0 0 0 570849.9521 46756.59718 0 400481.5848 570919.0465 228701.0372 0 506038.3646 1392134.021 0 0 314460.0065 889824.4411 0 0 0 0 860216.7219 0 0 0 865098.3944 0 0 304280.5928 0 262865.4847 1138786.734 937394.462 456192.2326 964733.33 0 275243.6538 1041754.106 578326.6716 139394.2185 0 159180.0127 0 0 0 0 0 0 0 0 0 0 461334.854 877646.4655 278567.2248 226890.6612 0 324659.5715 721625.1831 567976.7475 203255.2992 365142.9883 4115993.171 271686.0459 626763.6135 453438.1365 328024.5847 511765.2228 532616.2352 287950.7551 0 0 278557.4545 551950.549 317078.3779 359568.9249 547598.1588 0 395370.2511 227809.8376 549131.9075 707104.5718 761992.3139 840270.3937 879130.9794 192286.1035 327028.5868 0 485459.3067 451376.0243 0 0 0 0 0 0 0 0 0 0 266313.4143 236827.0918 270104.0317 100576.8634 409054.4987 177215.9231 2639760.383 2965467.522 653721.8042 129116.9247 287453.0841 582761.4521 0 124097.8899 533684.1522 368051.4469 236090.1681 0 0 323464.4557 156573.4458 469599.2647 445831.1617 317258.5418 123682.7608 353831.4395 203789.2501 1151004.909 0 693224.4139 0 332163.4236 482338.3327 0 621979.4995 0 0 2276677.316 0 0 0 - - - - - 653.7034 23.8 4 653.7873_23.8 0 0 0 0 0 0 0 0 396875.8931 0 0 261556.5841 260010.9666 548891.5309 388825.3483 0 319883.7072 587256.571 287974.5721 380756.0661 0 382515.8564 0 804960.2969 0 0 170520.7184 511712.1759 282217.6156 0 0 242520.0414 0 0 231119.4242 0 319578.4619 212544.3444 163439.2892 458024.3018 558952.86 0 335567.1271 122382.1644 0 0 0 0 0 0 0 0 0 0 314674.573 0 0 100083.0994 0 0 0 274300.7066 215577.7103 0 329249.6467 362938.4162 324641.0259 176880.6503 388827.3792 327017.3671 446725.4451 435517.5323 0 0 410782.5686 414126.5471 392289.3769 177343.8457 342159.2041 1146238.662 234416.3792 200591.2252 582061.5873 268444.454 309461.2542 762687.6085 433833.0487 166655.2776 209974.356 305699.3913 327665.4192 384547.3757 0 0 0 0 0 0 0 0 0 0 261845.9842 163383.0576 172325.7534 183194.6529 635082.6707 581241.6301 462249.6287 820593.1186 219363.4084 111097.5738 190315.1033 264609.9597 276671.4018 339576.1938 162670.1577 284186.7713 416307.4276 0 0 0 339716.6366 664978.2123 440030.3551 276086.5796 249965.4385 410777.034 0 296205.9279 254351.2231 322090.6061 309482.353 384973.721 409050.8087 0 0 936027.49 461343.7726 281070.7728 0 0 0 0 0 0 0 0 0 0 178338.1714 125447.1914 337714.8429 245089.5773 239239.9588 195888.0682 0 0 319652.8571 227199.445 390208.6501 476856.5355 0 513794.2947 497204.3477 535442.9864 467929.8699 0 0 453308.0804 365696.0791 713080.5774 175087.5347 402974.4208 401627.7136 634878.1676 222792.3552 768224.7488 215919.2532 294788.2466 211388.2204 480682.1006 113813.745 159293.4955 120951.571 0 0 0 0 0 0 - - - - - 653.7873 23.8 4 653.8242_65.7 1780796.739 1085743.291 1044646.945 827371.6624 2060382.341 1584659.528 2913446.303 2758438.192 3137334.871 2630212.97 3023901.826 3038558.261 2853495.262 2710463.375 3214192.967 2885949.111 2609319.929 2258525.458 3044800.851 2260454.202 2010298 3397279.666 1371397.316 3150872.294 1755787.953 1899142.347 2888927.577 1831974.895 3114658.907 5096682.656 2985817.961 3074171.356 2616732.552 3429032.755 2715618.134 3300187.557 1988425.155 2934819.326 2652393.52 3002822.965 3403513.123 2953765.986 3956154.188 3043063.597 1916102.944 1741304.425 582413.3679 531695.0363 331272.1656 723400.8279 296209.9954 0 1891083.877 2161703.185 3179304.105 2799360.894 2199938.119 4040449.735 2521510.201 2189754.25 3274908.774 3285904.901 3544247.166 2491059.198 3590465.691 3058090.406 2472654.624 1735815.401 2564337.611 3583349.767 3748216.444 3403320.427 1300048.345 1890806.83 2729986.829 3352970.964 2980273.688 2365316.172 2656905.29 2973778.721 2765238.635 3462964.732 2651813.82 2915345.992 2540886.142 2336572.954 3031447.172 2795239.862 2452714.065 2879767.303 2107713.42 2743895.197 1424472.691 1524123.172 735611.1623 738728.0161 548070.604 1346610.6 1427282.748 0 1350353.363 1746622.829 3182146.398 3517065.395 3117646.852 3202119.122 3156534.806 3849073.317 3118686.546 1202696.493 2783018.93 1864015.2 2946416.9 1841038.112 2409914.778 2772018.422 2758144.089 3047553.269 2413191.426 3239536.869 1247151.453 1607635.233 2778914.219 3072832.582 3676905.861 2444469.907 3263540.464 2554706.393 2959216.268 2206444.447 2769505.226 2632031.349 3295807.873 2740143.618 2584142.83 2877216.649 2328039.104 2686081.22 2231923.194 2551035.492 1162461.29 1340812.514 2831163.746 1524401.431 1553070.954 0 348067.0037 785132.0345 1632317.59 1706820.002 3571887.477 2037907.668 2152915.796 2933760.836 3182652.346 2981707.364 0 0 2044656.913 2802441.625 3862127.538 3645129.324 2880642.101 2712442.269 2753684.646 2528559.791 2310452.69 1107591.704 1189718.171 3106713.097 3165643.955 2830317.103 1892972.315 2415131.98 3269312.334 3056861.989 3096963.915 2419378.954 2978553.084 2943809.684 3188487.426 2618420.177 3520794.253 2398311.341 3055732.606 2172157.128 1766174.327 1544986.941 479852.1113 0 721652.6923 - - - - - 653.8242 65.7 4 653.9644_26 0 0 0 0 0 0 2695802.625 3720951.759 4704928.024 4729482.401 5458745.725 4992111.326 7538490.843 5243192.478 7203318.434 6158842.831 4148574.999 6551466.263 8659407.642 4440938.331 3793678.1 4368522.041 0 7905152.119 0 0 4981018.103 11112999.45 2692946.975 0 7089374.519 3167767.608 0 4264762.536 4877214.182 12116200.95 4452403.616 3450562.595 3318197.562 4418469.233 4386335.458 3660457.9 3908404.5 3868107.564 0 0 0 0 0 0 0 0 0 0 9613824.468 3430421.869 0 5131403.505 9690030.001 5894514.632 4142714.829 5623122.819 7641843.129 1538017.739 3724997.483 6752378.645 4883085.529 3277928.234 5729901.587 2392493.248 13639945.55 8077868.336 0 0 3573900.104 5392380.531 8334804.515 3459045.12 4538602.367 2759368.556 8156388.57 3706954.55 6995616.8 4598426.935 5981985.307 5035880.878 4702071.953 3148216.897 4258177.152 3320098.457 3521959.218 4748396.899 0 0 0 0 0 0 0 0 0 0 4519348.903 8366064.956 2737720.337 2503949.132 9051103.627 8941035.264 10507284.8 5340050.182 3578754.221 3357881.751 5201268.162 9123282.249 5894187.508 4447493.151 4035818.35 6516716.161 5040580.974 9625766.422 0 0 3890360.704 4802647.102 7122444.494 4128737.808 3503013.67 3735624.113 5045720.824 4058926.781 3672989.089 3582822.242 7644166.228 11383462.95 2957468.833 3408247.709 3388036.537 4040123.524 4620165.107 5263789.967 0 0 0 0 0 0 0 0 0 0 5384424.514 3597704.61 3035058.922 3014825.659 4756305.726 2608046.814 2841305.076 3297182.699 6736700.865 3308520.188 4822067.491 4139408.58 0 3695556.85 7296071.943 5255744.03 6828555.118 0 0 5559095.3 4434036.257 8904012.602 4492541.621 5142834.758 4812241.752 6562258.274 4537054.227 16952974.17 5436312.232 9048823.301 5316726.118 7397704.832 5995513.994 3911277.856 2101410.353 0 0 0 0 0 0 - - - - - 653.9644 26 4 654.0282_23.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 605717.8561 651472.0277 0 583491.6904 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272090.6702 0 0 519296.8735 81559.13899 0 0 0 0 0 0 0 214897.1314 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 872882.532 0 0 0 0 0 0 0 0 0 105080.449 0 0 0 0 0 0 0 0 0 0 372514.7695 704913.6492 0 0 0 0 1208140.913 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343508.3972 1613449.529 170552.181 831130.8563 0 0 2155972.044 438686.2918 242299.0642 105311.3125 283426.7293 96723.40188 635878.8824 104970.3061 0 759216.1593 138391.442 357267.5208 584404.6676 203232.6769 278804.3178 599051.8063 494029.3693 553249.9153 0 0 0 0 0 0 0 0 0 0 212679.0018 571480.2223 66367.08251 0 113907.968 0 561385.7538 379776.1261 0 0 1497118.66 245857.2304 1759028.455 357637.8212 0 462540.4788 0 777690.7812 0 0 268423.6402 435574.5456 302911.9049 548195.5627 0 853685.9319 429405.8986 1858658.622 348883.592 141349.9414 874836.887 382941.4135 1352088.912 128720.3592 0 408315.9344 337975.9775 276737.4884 0 0 0 0 0 0 0 0 0 0 568303.7415 123969.0447 108170.8649 556878.7025 357570.086 418402.6661 0 0 463161.127 140205.2269 171167.1024 263164.7267 0 313170.1696 314728.8447 427043.9214 230887.4671 0 0 333060.8302 0 2566104.284 197805.9902 574554.9628 401049.3515 588780.1099 394442.9294 927094.8106 819467.7565 292071.1179 249780.379 861645.7988 124224.5297 1380371.287 0 0 0 0 0 0 0 - - - - - 654.1182 23.6 4 654.1688_25.9 770151.8708 1880675.958 0 0 0 0 0 498566.9764 267534.2593 461321.1678 283007.6459 480284.0597 358755.5079 357700.3541 876874.5149 260758.0634 243485.1987 180830.6663 470212.555 547724.1297 679638.6066 179271.9229 0 1068536.465 0 0 418433.03 171381.6822 0 0 776311.4352 598549.7647 0 498191.9415 118919.8837 0 153470.2096 233309.7011 500020.2906 180642.2152 578060.8785 202220.7279 2601225.201 108568.0006 10640.65072 0 759516.3055 2393463.896 1041620.132 1010470.654 0 0 0 0 407481.8075 410263.7965 0 547633.2906 619266.8687 623404.321 329131.4188 670957.6665 483880.0407 1372541.568 321111.9267 493631.8069 333294.7471 376973.9057 522616.5021 200313.8697 522490.5981 850818.5991 0 0 217549.328 242171.4112 299527.76 571718.2865 559941.2425 278680.4792 594205.6663 198027.2575 494604.5375 301370.4897 529946.4832 626531.838 404148.8276 289793.1156 281313.1342 229905.1698 449587.8099 1118975.306 0 294410.239 0 916437.3651 0 1258168.937 2208060.102 808228.6199 0 0 0 453078.9716 112050.3852 27653.83863 566025.83 491873.9656 560072.8901 604131.9917 117214.1115 0 232560.0585 293027.3565 881594.7929 293646.752 471358.9401 1784900.719 929574.3012 726537.3376 0 0 0 545276.8331 1239405.93 258010.122 195998.6121 1196310.64 363766.2557 1034603.362 0 181477.786 234960.6567 309535.1794 0 151842.3997 114888.988 98875.27272 471998.9654 461048.5951 0 0 902222.7788 0 1037257.555 1171449.571 1071630.602 997394.3271 0 0 187832.8574 194397.3074 339178.1772 0 0 0 0 0 295061.72 164043.387 524636.2077 55136.34571 0 107505.6875 312946.24 0 192567.2967 0 0 818856.8049 393082.7838 1338755.76 527360.266 0 530663.5602 1368655.522 404218.0245 717257.767 0 693101.5363 390889.8031 1177008.497 0 28110.24446 111208.5162 0 0 1149434.15 989297.9566 1043836.2 2564056.067 - - - - - 654.1688 25.9 4 654.2966_66.2 0 865538.4166 905094.7575 771940.5463 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1365957.338 586488.6983 873948.9367 0 543760.6735 1124248.428 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 615470.3088 586379.6488 3013628.083 699527.5958 1931642.443 691567.4318 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1704643.459 371792.6222 2122283.79 1395388.148 590913.3167 2143999.116 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2042398.571 693916.091 1009591.129 1110417.998 C14722 Rifamycin W-hemiacetal M+H Unique NA 654.2966 66.2 3 654.3325_25 14410763.28 8493711.118 482619.925 730472.6055 5302696.199 5090993.064 21216072 24143159.72 20277179.37 22899537.63 25333892.68 21054876.23 45539343.13 29433664.56 18573645.47 24343248.04 31268775.53 23152480.61 22541129.38 22386797.11 27594928.68 15390244.41 26480821.44 25553384.41 5010500.318 4868729.333 21915166.87 19116421.98 28667319.02 11862719.64 21339321.91 22955333.8 24212448.61 26477157.06 20871545.39 11908860.68 25805181.77 33011947.11 37490255.48 32260922.66 11762452.66 18522165.24 6612403.924 10887819.91 5407403.888 7827747.734 677932.2592 1001876.02 10243812.5 12345941.14 0 0 5980075.865 11165384.01 25536321.65 24183029.57 18334527.74 16009052.42 14179099.04 16353627.71 24565307.9 13758896.98 11162989.36 16937277.27 13349782.42 23444316.5 16165487.4 39087004.98 31168440.99 19532954.34 24488418.53 18755940.67 6717246.526 10166905.45 19961371.41 24482068.59 14189106.22 36524017.02 25677773.93 23080806.19 20900415.78 44260259.09 14408743 18587049.18 12795281.47 24237962.66 15873978.15 25014601.92 19612415.21 23359190.44 25989901.01 19335393.56 11134174.26 6699834.702 0 0 13582511.68 12322087.94 0 0 4606261.581 4641322.366 32025106.29 18197505.83 42247885.46 30009031.08 13622959.99 18573227.57 16807727.34 17912313.74 18098880.2 23706001.08 19723186.51 14539111.11 22851406.29 23792315.65 20686839.46 13555272.69 19753888.94 17380421.96 12000265.61 8012662.319 48601598.15 23702200 17801495.77 17673407.61 29771381.75 13632149.02 20582253.26 14490859.61 21168747.04 31898554.33 20697593.86 12263365.54 17915691.12 24700414.29 22702423.92 14900476.94 24172497.58 14600397.25 4766503.414 8197119.965 2538078.008 0 14407012.06 12785881.72 4559341.06 4486388.039 10557836.29 10657070.5 16300662.87 14500372.14 15268086.67 17370040.55 12243348.15 18643023.02 12809925.09 8500485.559 17661453.34 19768007.2 19470181.38 17160991.22 52361977.56 53017091.96 28024938.23 26619965.54 17714236.99 16590103.52 9703050.176 11541400.12 17775937.18 18163984.14 14325646.65 13205980.71 15382849.33 21999929.34 13040969.57 14496880.05 17330129.1 17775159.06 15671950.15 20600785.03 18512234.15 25008556.31 32899701.6 12244542.17 15610870.14 5085783.162 4600720.121 12664213.68 36470112.83 C15661 A 80987 M+H Unique NA 654.3325 25 2 654.4543_27.3 0 0 0 0 0 0 2064780.875 2509288.654 3974790.888 3351855.806 4752221.957 4055447.683 3869486.655 3422481.137 4454005.044 2932344.71 2751005.763 3020590.561 3849172.753 3438144.844 3030927.565 3431858.199 2066375.411 4714964.682 0 0 3030892.04 5594603.944 2273207.751 51697605.44 4485897.024 3584213.103 3444253.608 3052743.228 3702741.065 44937233.27 3712429.674 2756315.598 2552714.243 3632804.893 3423027.046 2901833.348 2788125.539 3313973.01 0 0 0 0 0 0 0 0 0 0 7710478.884 0 0 5426005.486 11619242.8 6595789.056 2201085.491 9300149.372 7335992.356 0 3385758.741 8837986.911 6170715.422 2775937.074 8856716.764 2559144.346 16681755.12 10173034.08 0 0 5184252.437 8096319.315 8214581.254 3320849.089 6300523.512 7258845.257 4789451.603 5770326.553 12103373.71 6080867.877 11395674.9 5995810.535 5492696.646 2630313.304 3922554.646 2073776.636 5033506.834 13613614.14 0 0 0 0 0 0 0 0 0 0 3548435.385 10508111.14 0 0 7460168.747 18906620.35 18750254.07 7724775.075 5417536.057 6889260.461 9230395.534 8282647.045 10182426.09 6395068.209 7125900.483 16251990.21 10114635.34 6999952.957 0 0 0 6862771.481 4308595.45 0 686161.8449 6144531.916 7071452.011 4295742.438 3161313.862 4638942.802 13933740.75 13152074.27 5893588.131 2030307.395 536694.983 3748305.789 5521251.456 5961472.914 0 0 0 0 0 0 0 0 0 0 4568735.357 3487598.592 2762324.726 2832545.889 4097527.936 2382687.661 41520016 50749915.77 6387542.504 2814066.054 4417212.577 2928567.042 0 3705594.359 4536582.341 5462911.152 5017725.157 0 0 3542022.91 2940231.932 7052953.56 3046871.404 3829936.799 4196093.33 5663153.948 3824825.158 6600521.221 3485960.551 4067631.272 3624351.618 4634445.764 3540340.17 2609445.191 2802834.729 0 0 0 0 0 0 C17568 Ubiquinone-6;Coenzyme Q6 M+ACN+Na Unique InChIKey=GXNFPEOUKFOTKY-LPHQIWJTSA-N 654.4543 27.3 4 654.5966_23.3 0 0 0 0 2446202.963 0 0 0 192493.2866 0 141946.6844 0 418670.68 354204.5782 368836.7324 233284.4088 1078199.924 67857.61509 255953.288 1487301.272 0 0 0 121235.2959 0 0 114905.0694 0 0 0 115848.111 132780.228 0 231021.2156 0 0 83211.30537 0 288545.3306 297428.1108 0 0 0 10361.74329 0 0 0 0 0 0 0 0 0 0 339190.3884 145114.3514 0 144504.9245 193233.4979 208352.3989 87163.61185 531670.1712 458644.7822 43165.92059 63763.10128 460296.7295 263096.16 189557.7554 166073.1164 140757.3364 388624.9681 273768.0285 0 0 229576.6734 254849.5479 154028.6073 138169.712 202712.7608 131192.0941 311120.746 234384.7855 283113.8636 250456.6941 225788.5353 140071.3526 208704.056 174740.0345 264022.2465 114063.195 306867.3773 184155.6962 0 0 0 0 0 0 0 0 0 0 139260.6021 175228.0348 184470.1459 122081.3675 188312.8988 304309.6436 361642.1224 272628.3965 274790.9686 135821.5789 233304.4484 341869.6624 253872.457 227269.222 155150.7303 228492.5703 240645.1586 574559.6912 0 0 250320.2803 155326.1678 168116.4853 303623.2782 316913.357 193970.2023 194857.6881 177521.6268 216308.9642 168542.7961 492645.6039 234266.2532 156833.8888 138561.3332 151795.8278 260674.3232 517230.066 277966.9594 0 0 0 0 0 0 0 0 0 0 0 228800.6065 44784.14632 0 518646.1454 0 0 0 437416.6343 592239.9823 0 177347.4427 0 0 0 424946.6349 640310.5854 0 0 0 0 1246646.347 535599.9219 786202.2938 196272.4827 338788.7122 533900.801 770986.0821 0 0 391165.0364 658234.5655 467804.5436 145075.7804 0 0 0 0 0 0 0 - - - - - 654.5966 23.3 4 654.6589_23.8 0 0 0 0 0 0 0 188506.8992 0 0 180077.7306 157705.696 524500.7814 573359.4424 439915.0935 325458.1383 0 0 265302.3719 459189.2678 0 0 0 347891.232 0 0 153764.4331 365698.6761 138748.6348 0 322992.5346 0 0 0 112319.9159 0 0 429704.8391 0 314162.6087 223634.1029 154811.8912 115878.6735 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269579.9197 230507.6517 240154.5454 146741.4504 170984.337 0 0 187898.7219 810986.2279 547286.5501 194757.5409 0 0 727816.3298 243845.6698 0 0 483368.7976 395359.958 615165.6156 258703.3775 464992.3439 202549.9145 402631.8072 291545.0876 738452.2202 224223.1045 439162.4627 297083.2268 199633.0402 0 439540.6299 167169.7393 138182.0899 456873.3713 0 0 0 0 0 0 0 0 0 0 300637.6401 467115.9982 0 89436.70156 0 488502.8421 648641.3063 330490.4426 151033.887 0 583600.4252 453780.7012 606333.2807 0 202419.0183 589875.5673 0 498719.0292 0 0 389165.2535 519713.5045 0 237141.1592 298153.9248 0 375446.6807 216901.6628 302533.3535 657375.3651 0 468141.5572 237569.348 0 113836.5725 530979.498 195658.9263 403631.3656 0 0 0 0 0 0 0 0 0 0 404468.3543 0 0 216929.0415 448953.5927 108368.4067 0 0 489188.0135 250177.7902 264495.4018 0 0 183426.3465 1101388.832 307347.5684 289929.9914 0 0 355088.0741 0 485628.8453 345239.1832 433794.9738 240210.526 427679.1436 352570.7433 1194573.704 0 395109.6505 235638.3551 459458.8486 209481.2581 212161.3523 0 0 95640.61506 89778.60459 93520.89731 95887.60562 91702.6775 - - - - - 654.6589 23.8 4 654.7086_57.9 3293209.834 0 0 0 434718.4864 374013.3694 726553.5708 356655.4146 752978.6117 2350958.785 1186810.03 1001437.09 258613.886 1010709.96 1736036.079 1849125.191 917941.4675 1080057.977 1478269.463 505556.4918 139964.5787 1538908.574 234052.2198 631099.8648 196679.2459 229943.9947 1269001.388 510050.0754 754304.8789 1029745.89 1017546.108 842710.5052 273780.054 2481414.75 418893.2292 0 169095.2177 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197382.9608 462897.2255 396608.9862 337895.9516 303738.834 0 802999.2201 0 0 318679.4398 239162.4424 859009.5034 0 294908.1506 0 698056.8282 0 310263.9073 177149.7378 427135.5756 642106.1439 739006.3793 161628.7376 0 363178.3827 348060.2795 316481.1451 0 0 0 0 0 0 0 0 0 0 410929.6915 1359348.226 204735.3309 98069.87183 166881.8295 86756.30781 215285.1288 803740.7208 146413.6458 0 551313.0917 0 0 1493326.77 2255572.431 268725.3962 271001.3444 0 0 264528.0933 277817.4205 841882.9797 393672.2935 470754.3484 239593.8046 0 501255.1931 542131.5235 0 188730.0115 0 0 536853.384 241795.0477 0 0 0 0 0 0 0 - - - - - 655.0568 23.7 4 655.1242_24.2 0 0 0 0 0 0 397240.2355 348295.2323 346681.0817 0 260567.5997 406668.5257 573567.9056 518369.8164 333505.2146 219057.7978 267260.5175 393951.9817 646612.2524 231841.822 276612.5899 230877.3375 0 254889.5749 0 0 394948.3245 974845.0964 147534.0432 2363733.226 501985.2739 0 0 305337.4266 441928.871 1631475.318 287599.2451 282402.1856 149718.4159 167269.7495 426044.3817 368731.0132 161251.6348 329520.65 0 0 0 0 0 0 0 0 0 0 867278.2525 381275.9217 0 204754.2008 1056937.925 689551.0185 1304257.35 444827.2369 656403.7498 168721.0507 292115.7011 524017.2337 343503.372 716698.7907 462727.6301 0 927713.0589 611602.4166 0 0 454410.2844 1283127.305 653063.2691 146131.4258 260134.5912 230852.43 696165.425 410461.1441 456941.9776 1124899.23 715546.811 404851.4283 473488.7006 397529.2241 627938.4786 113325.6131 203638.1029 341524.0851 0 0 0 0 0 0 0 0 0 0 105633.4493 278300.1401 434473.052 248821.1004 273181.2336 2141783.209 613483.6891 734913.4471 162621.7311 90257.74307 564114.4003 374372.2974 768256.6702 949987.2111 812056.454 680516.7086 650598.3018 718865.1858 0 0 701335.4313 241156.3789 953558.8398 213526.264 669740.0492 342276.5771 416070.9816 709568.6825 284734.2061 316206.0413 790056.0131 767379.5407 277346.5292 86382.06069 328403.2226 296012.8082 612979.8745 460857.0012 0 0 0 0 0 0 0 0 0 0 415935.1117 170946.8563 182708.6421 211123.419 393192.4888 206729.268 1588594.881 2731887.824 324429.57 433965.0387 541801.6809 513279.6073 0 0 0 495142.3835 632784.8377 0 0 502936.5769 340562.8048 543442.199 587744.7901 396744.2762 352693.7968 561841.8101 340769.5125 925612.1775 425095.6069 292017.3298 246832.4673 507387.6024 284695.0989 290077.1453 118999.4271 0 0 0 0 0 0 - - - - - 655.1242 24.2 4 655.2933_24.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198934.9147 0 0 231286.0539 0 0 0 0 0 0 0 0 0 0 0 0 0 257575.8337 0 0 0 634957.0397 356545.5274 254527.3919 365813.5602 0 0 0 609075.7614 0 0 469677.1218 0 570703.5714 257903.0539 0 0 166851.0078 295035.9374 825742.093 0 0 250200.7461 0 394726.839 368134.779 0 725351.0362 0 0 0 354054.082 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386460.9675 0 0 0 0 0 0 0 0 0 115325.4012 810734.9135 734827.983 403125.7373 0 0 358183.3641 397878.4331 0 0 0 144082.8561 0 803630.9698 0 226874.1555 540001.0086 485801.7867 463189.2153 275035.6036 0 414755.9227 0 333311.2065 0 0 0 0 0 0 0 0 0 0 340569.675 0 442733.4115 466244.486 414998.6409 161641.4289 0 0 716877.3139 230537.7198 421842.1296 0 0 0 0 0 439059.1962 0 0 153880.3038 0 0 0 418291.6893 0 0 0 1233727.107 0 364730.6515 484170.1727 585542.7168 0 224981.3574 0 0 0 0 86566.2308 0 0 C07597;C10732 Ferroxamine;Ferrioxamine;Desferal-iron(III);O-Methylptelefolonium M+ACN+H;2M+Na Multiple InChIKey=MZFKJKOHYACYNT-UHFFFAOYSA-N;NA 655.2933 24.2 4;4 655.3354_24.9 6848066.229 2034643.114 0 0 1800704.8 3554043.604 8250191.219 8819631.828 7695319.989 8867687.715 9719774.424 7723659.646 11644373.04 8308024.719 6954366.558 9274780.865 8654978.187 12231382.3 8832754.587 8243337.952 10630753.75 5728750.97 17935787.9 5748027.562 1646743.097 4169438.295 14744329.89 9762833.731 8060915.455 3680425.105 13898437.1 8823570.167 12950526.45 10060398.16 7919225.055 4128029.766 9937519.742 12615932.35 10638824.29 9007481.561 4304511.348 6915558.178 2136342.909 2881703.232 2822155.648 1862720.883 0 0 3053398.524 4231675.953 0 0 4311161.795 4043823.568 8640443.08 8504012.49 6205133.916 5560139.942 3180719.793 5722319.54 6095331.954 4687040.312 5520079.828 9169407.685 6538851.74 15127184.36 5497971.916 14890641.36 11310070.63 6953753.575 6610764.706 12687524.44 3366088.6 3420585.278 4723515.666 8161369.694 6936811.183 13170950.95 8929208.91 5451653.622 7359328.028 10897013.73 4903755.882 6371686.997 4068880.431 8337396.444 5277193.903 16664496.11 9363080.334 11696800.95 6991842.355 9532293.105 3852282.27 4691779.75 0 0 4707949.042 7150694.381 889450.2804 0 6243132.223 1609813.083 7147356.355 7322883.001 19281919.93 12538091.75 5306495.962 7613091.921 4285631.944 6835177.686 6948098.108 6412801.456 8391348.441 5906559.33 9253950.174 10057875.15 8849364.488 5512284.923 8648087.527 6410629.692 3494787.383 2889438.46 10035792.09 6112525.663 7347729.255 7058445.753 12139842.79 5503833.376 8216985.091 5400197.969 8923840.369 13419214.87 5442551.803 4879059.6 7337330.181 9873069.417 9628771.847 5727583.134 15606761.3 5686442.426 1691062.896 1558607.875 0 0 5291029.637 8394899.651 1708609.783 1681723.581 4422779.889 4388344.522 6111271.074 5636603.724 5808436.169 6811232.516 4996874.379 7128115.398 3761619.746 4264774.236 6508307.674 10401295.19 7537825.339 6573668.333 21741942.23 14258361.2 16967002.41 7506731.142 5230856.464 4377148.549 5429553.906 4813196.3 6944019.809 5776902.527 5749213.845 4237121.017 6398458.159 8428441.504 5393282.888 6143840.08 6511355.638 7080997.184 5960487.745 5536390.189 7379610.932 9479402.396 12415314.84 4114809.109 4352446.41 1974518.524 1891116.497 5094431.503 14217956.03 C07982 Imipramine hydrochloride 2M+Na Unique NA 655.3354 24.9 4 655.4573_25.1 0 0 0 0 0 0 381088.0529 530849.2906 801468.621 364988.1632 881423.6139 676250.6101 940777.844 872394.816 1004587.101 1655284.168 516023.4047 546492.4297 1234611.866 740190.5709 792321.6488 923974.6039 0 1086750.387 0 0 504178.073 1540995.994 595589.1345 13658835.05 1747405.699 811271.1043 679323.2831 580010.6352 1127431.661 12604486.9 850175.4931 535010.1634 636374.9144 1074903.346 553405.1965 339972.2394 512956.2845 515652.0813 0 0 0 0 0 0 0 0 0 0 1930579.968 0 0 2968634.903 1942737.264 1964152.431 1628677.253 1554116.85 3866642.591 0 1848885.371 2838875.908 2082417.364 613262.5418 1564693.786 0 4983378.707 2623541.367 0 0 0 1946368.76 1997223.029 0 2731035.427 0 2249560.931 579333.2949 3361211.768 1628249.408 2985089.148 2404166.731 1919079.984 722136.3632 1342866.817 0 2779999.186 2330251.796 0 0 109149.3016 0 0 0 0 0 0 0 1038652.935 1449963.307 0 0 1689751.38 4872139.925 4596560.27 2125097.829 2141442.526 0 1835730.607 723321.0585 4622144.501 2168620.773 1309166.545 2864644.497 2433646.168 2407564.505 0 0 0 629224.1018 1805188.52 0 0 1833131.731 1760665.421 1366806.913 0 0 2136261.825 5972765.157 2402873.005 4139561.42 0 645172.4994 964437.9687 3115251.421 0 0 0 0 0 0 0 0 0 0 1221712.533 523473.6212 796027.8749 599990.6256 1106725.292 596356.9232 8757590.488 14349458.12 1316116.398 700737.7997 906544.7893 888473.4673 0 0 0 919464.4656 1465508.374 0 0 875705.1292 979575.0658 2085142.291 897298.4847 905329.9189 1002519.556 1022992.255 1007368.922 1592358.106 1517009.955 1358260.403 1022590.604 1669391.207 915933.7049 611991.9589 478975.2469 0 0 0 0 0 0 C20623 Caldariellaquinol M+Na Unique NA 655.4573 25.1 4 655.4907_23.7 0 1784704.051 1739098.095 1341769.139 0 0 166845.1217 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309757.9395 798501.2694 774066.3069 1135582.021 1014880.877 954682.0411 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 866328.0478 968772.459 1676332.154 1531663.23 508676.6838 967358.47 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1444086.362 485983.1672 1636095.843 1477680.726 698096.7125 486635.4475 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1539808.68 375005.1609 1402741.71 0 - - - - - 655.4907 23.7 4 655.6236_23.8 0 0 0 0 0 0 0 314994.7209 1023554.579 382306.9877 418382.91 503908.7352 2179822.606 682516.7302 869134.7636 478326.0278 553037.6538 336119.255 891864.2185 514292.9774 275523.919 216354.9395 0 720324.3486 0 0 318279.0093 1402088.773 551477.7786 0 1076009.865 449954.8042 0 408042.9043 1299561.576 0 1100541.147 346576.3256 368989.6515 797267.2192 668774.8318 0 351332.8253 352898.9043 0 0 0 0 0 0 0 0 0 0 519458.6142 252110.1267 0 457382.1315 667151.0302 520803.0347 802108.8592 353155.1559 783780.833 591168.2213 923494.389 1216064.175 556203.0856 628049.4775 718600.6206 276708.7147 837196.799 616234.5981 0 0 243853.1629 539836.1449 556476.2773 316467.7411 470524.8056 704382.5612 717848.6822 431912.2018 688605.8355 740404.1893 974512.4651 620852.4068 812281.1878 313236.2953 446578.0236 241085.7273 798169.6844 609758.8592 0 0 0 0 0 0 0 1005849.247 0 0 354988.7685 1074424.121 190485.7781 172615.2865 526636.9489 1138823.48 1586417.167 1100566.629 749302.4215 0 567543.9216 87655.45766 857356.7684 625635.4309 481572.2916 460150.3571 879248.5926 493295.7593 0 0 1196745.073 604234.4736 504106.718 601213.055 365177.4031 988548.287 466168.7208 567490.7793 181503.3335 404830.6374 1665823.628 1470393.576 473591.1596 596221.1765 0 355664.2349 872835.8572 323322.2602 0 0 0 0 0 0 0 0 0 0 487253.8665 487153.6481 437405.6472 493503.8717 585234.2386 384485.1246 0 0 645365.7079 503962.8526 470368.9503 565807.0014 0 448189.7901 656913.1448 555997.3484 599824.0926 0 0 507329.037 582076.6601 851061.788 576401.4665 584592.2827 634410.0181 880501.506 689181.2945 803067.9088 714061.2722 703377.2481 613211.5243 957467.4834 666426.1273 449009.8679 295740.7894 0 0 0 0 0 0 - - - - - 655.6236 23.8 4 655.7896_24.7 0 0 0 0 0 0 296085.538 911063.4898 894777.408 637199.2507 983051.8196 959563.0247 2451561.96 1458935.294 930549.8535 1435949.327 1195686.663 1575967.503 1991730.574 1436793.444 1103757.444 1879928.171 0 1771693.471 0 0 1115874.014 2321664.086 1037392.473 6473659.166 1932632.06 762797.7476 0 1415178.178 1434312.167 4474019.412 1283972.952 538703.1789 1050764.132 1496832.286 958301.2038 720192.7812 1248112.611 574361.2013 0 0 0 0 0 0 0 0 0 0 1307361.252 524648.1931 0 1018063.898 1527541.963 1695554.539 2351783.495 1637960.766 1682908.921 0 1896353.875 2852280.306 1364949.881 839255.1524 1138818.896 648645.7894 3946927.182 1565830.043 0 0 0 950281.6217 3158726.029 837991.3254 2160001.419 1255744.939 1290629.504 739708.5677 3602878.932 2205737.261 2700549.789 2648012.059 2377637.576 487389.9111 1343908.631 1116319.101 1389652.556 2038948.098 0 0 0 0 0 0 0 0 0 0 396429.1957 1490928.713 373979.7076 380039.4496 999892.5661 3490183.847 3091047.387 962855.6139 1147793.243 1571843.83 1714900.387 1556873.423 1582703.721 1541181.658 1051367.256 2628676.877 1203022.78 2255242.696 0 0 1454687.147 1629414.442 1970670.818 887414.1348 1137700.352 1523691.507 1689391.25 1238269.695 1073179.99 1260436.985 3694769.022 2990110.129 826784.9876 739524.5902 954464.8164 861530.9598 4522674.396 2483877.595 0 0 0 0 0 561427.8835 0 0 0 0 1134182.393 972162.4976 1019153.061 907595.9003 1268992.884 759948.3963 4657113.104 4086890.915 1517967.075 1022531.326 1127394.758 948452.4322 0 4185677.703 5272968.054 1272016.785 1520511.602 0 0 1335216.327 1373373.594 1741322.757 1024243.886 1477956.488 1011670.086 1601525.585 1166214.487 2451304.91 1382039.355 1472093.544 1368158.742 1343541.703 1102873.003 773350.2255 795821.5936 0 0 0 0 461029.4313 0 - - - - - 655.7896 24.7 4 655.8686_13 0 0 0 0 0 0 0 0 0 0 0 790393.2032 343494.6287 0 310868.0485 0 0 0 0 0 0 0 0 0 0 32419.32813 0 0 0 0 0 0 0 0 0 0 231315.0742 0 0 0 0 0 0 0 0 83877.36109 4200.156359 0 0 0 0 0 0 0 116057.6507 1062613.497 0 76550.03579 267842.9583 0 0 0 0 0 0 0 0 0 34798.48598 420722.0188 39230.12125 0 0 132568.6297 302533.6629 580869.7395 0 0 26502.81502 0 0 322399.0639 0 0 45555.83061 0 0 0 0 0 426229.6999 367909.5744 0 0 4993.379518 889856.1926 2102.844202 179799.1212 617758.4066 100076.1563 382116.6466 0 365210.5674 169334.3857 31582.3825 188703.4173 346341.543 0 0 223812.6779 0 0 362017.7432 0 0 224564.3555 0 0 37802.05628 0 144513.6081 47754.28434 195412.6816 1222482.617 0 842275.0048 155399.183 0 33013.23664 0 0 179808.288 137360.5874 0 374385.2842 0 0 137922.54 276357.6087 0 291465.3284 217566.476 0 20170.13321 907833.4582 671350.9936 51494.94054 52262.13103 0 167747.4036 0 97505.20602 0 117022.5321 115930.1234 302959.5245 0 0 286357.3459 0 117825.172 84245.50888 0 0 82134.4123 0 0 256299.8808 0 0 325918.9785 0 0 125506.6007 852364.034 0 331148.0431 956134.2196 74646.63312 0 0 0 181031.9682 491951.5224 298664.6687 59266.31565 72481.03955 63067.3477 67142.45194 782811.2498 66263.09291 - - - - - 655.8686 13 4 655.9568_24.1 0 0 0 0 0 0 0 638520.2248 541685.5106 461234.1331 746743.8209 840755.3614 809477.5871 441251.9576 689239.7136 395591.8954 512773.2061 493244.379 629433.6561 574640.2021 303136.4035 837967.7586 0 598529.7401 0 0 581872.3617 706526.4804 629586.8291 0 794506.2002 335906.7067 0 470378.4139 812631.7887 0 501231.5143 420447.6571 465906.9975 629263.4236 674636.0143 328348.6009 522305.1379 441349.5963 0 0 0 0 0 0 0 0 0 0 828938.9912 371076.0427 0 567049.2202 484366.0737 505995.2793 825967.8594 434289.6459 1025413.228 225031.1326 516796.2328 755349.3221 437075.4122 241826.5251 415313.2366 217940.3513 752089.795 829039.8194 0 0 534993.7548 721349.0598 1055164.173 501108.8506 598246.1042 495910.2505 672393.1908 380392.3109 1116574.315 660221.5891 672855.0635 666481.748 698305.1763 227185.7315 488243.7794 529844.0278 755122.5685 414033.7302 0 0 0 0 0 0 0 0 0 0 266557.421 427038.0967 379439.8483 427024.5655 761916.3164 637937.6668 1460874.684 710743.9786 593577.6874 361098.2683 711042.5882 499799.5094 661611.1659 950871.0019 550757.5003 638114.8029 536975.3291 478227.3486 0 0 503515.3692 481934.2901 491954.1647 537020.5357 441320.3082 317753.131 559743.7735 567134.2844 425164.9442 737342.0681 882442.6576 778656.9061 463849.4959 0 235772.6465 606348.7067 621313.6302 709976.6964 0 0 0 0 0 0 0 0 0 0 602018.7249 359400.0902 308727.2609 425029.4847 452738.4285 325213.8134 0 0 467389.7689 354832.4818 437309.6758 516246.7041 0 557750.9239 558028.2755 555088.9004 787580.4756 0 0 632556.9311 657420.8821 964626.8419 431105.2788 527903.7509 519496.5475 841770.8409 519995.5044 1419167.773 448850.1245 760549.8703 798480.5319 808448.0796 559385.7806 549223.9487 553715.113 0 0 0 0 0 0 - - - - - 655.9568 24.1 4 656.0284_23 0 0 0 0 0 0 0 0 139409.9408 0 0 0 180665.2264 173736.3326 390393.8204 201576.0265 0 281821.9952 181240.6343 161235.7876 171656.4082 0 0 270975.584 0 0 0 0 0 0 0 1067190.811 0 0 0 0 0 143750.8114 0 4156124.245 0 0 0 166420.9274 0 0 0 0 0 0 0 0 0 0 0 413942.4558 0 0 0 0 0 0 0 0 0 785850.7047 0 0 745788.5892 0 844866.246 0 0 0 0 221739.9588 536650.5762 141503.6023 0 0 0 0 1121979.684 153840.2181 0 0 380105.0614 0 373257.693 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2315719.278 0 0 0 2703301.176 0 0 2255832.273 0 430188.1031 0 294445.0112 724646.72 0 0 0 0 0 0 0 0 48926.87317 358365.4153 0 0 0 0 0 0 0 447787.8442 0 0 0 0 0 3161819.246 0 0 0 0 0 0 0 0 0 0 47362.02077 1878158.422 0 0 0 0 0 0 68998.92774 799272.9373 0 0 0 0 0 218698.8065 0 0 0 360874.0689 224893.8922 128955.0342 606855.4119 0 0 0 171770.828 1477326.291 2082671.677 144812.1634 0 0 0 0 0 0 0 0 0 0 0 - - - - - 656.0284 23 4 656.1244_24.5 0 0 0 0 0 0 418394.8091 909059.8848 796894.2771 513937.8043 1028182.905 739897.951 920463.8397 1002287.73 879715.4335 1179273.224 615940.5363 793928.0812 935910.9322 995678.2122 736604.4375 939710.9744 0 1091615.041 0 0 829278.1401 1052199.114 473665.54 3470251.478 878880.3909 665005.3929 672036.7391 766810.0116 938377.2989 3368562.186 861699.0894 627306.2084 608789.3172 787061.5902 1338352.437 618216.2069 600179.5251 646709.8239 0 0 0 0 0 0 0 0 0 0 556519.4994 0 0 644268.3832 1797578.895 1666018.599 1066865.081 0 1739779.384 1753153.791 1506196.772 1588614.916 1875602.31 393475.9786 539054.5676 0 2578425.224 1410606.522 0 0 311346.1877 2019786.694 1486319.345 0 1082766.722 590154.7976 945011.3834 771925.357 2810897.453 746770.0278 1552102.889 1533470.962 1032996.535 453925.3858 1122709.535 105664.2896 878094.8109 751317.9906 0 0 0 0 0 0 0 0 0 0 324685.8525 443984.4503 222368.111 378312.7912 1096498.488 1748200.483 2349477.404 876442.3498 640698.0203 392454.0724 1288762.547 679677.3304 1153890.661 611461.9299 965857.8817 1444303.35 1801602.759 793945.4685 0 0 810319.6514 1085207.5 967821.5317 705501.9005 940969.261 1145940.451 622161.6787 1466059.991 586488.4178 1054845.527 942381.5455 1652846.839 883377.7215 393504.9253 1081529.301 671621.6492 2990767.766 1359904.986 0 0 0 0 0 0 0 0 0 0 885481.9576 466757.4734 391234.7126 475138.8033 708330.4665 754103.5462 5205865.804 4992323.622 1007757.701 781161.2117 1405251.05 408583.2575 0 615569.051 754925.3719 675520.6083 916291.4619 0 0 717385.8287 1009850.316 1506851.573 681772.3018 1089661.438 641791.081 919489.4424 945051.5437 1915323.362 681515.9404 917367.7392 906557.9539 992547.9012 887589.851 406222.0878 203383.3264 0 0 0 0 0 0 - - - - - 656.1244 24.5 4 656.1707_23.3 0 0 0 0 0 0 0 0 139414.1057 42064.19494 0 0 0 0 243367.9916 59879.54015 0 0 250158.4288 669679.8081 362010.2801 0 0 0 0 0 0 250343.6288 0 0 260736.4012 137874.9032 0 0 0 0 0 255493.1986 0 57008.59588 0 0 175264.6494 0 0 0 0 0 0 0 0 0 0 0 200765.8715 0 0 511413.8738 0 0 0 0 0 149231.2195 0 369711.9115 0 37854.49465 0 0 188749.0319 1707554.274 0 0 0 55022.42564 390827.4301 0 113068.3421 0 108012.2017 0 0 120677.873 0 190252.4227 414188.0122 0 123882.4691 0 270723.3902 0 0 0 0 0 0 0 0 0 0 0 0 623910.9765 0 0 258444.7935 842491.1617 564915.1564 0 244082.9298 0 0 0 0 285219.2632 755387.1226 0 67567.5068 425866.9279 0 0 0 0 217015.3187 492563.541 0 0 109127.1683 0 0 0 0 924681.1703 1061006.992 0 1486275.503 696926.2192 0 959367.5066 0 0 0 0 0 0 0 0 0 0 129519.6065 419316.4114 0 0 192650.9207 175109.7818 0 0 659882.7049 181033.8095 193436.9488 282562.2357 0 0 0 121495.9613 576454.9978 0 0 490848.3754 339417.0426 0 192236.856 174619.6894 144222.9238 256734.3522 97959.67193 0 0 204472.8162 149673.6179 0 0 107611.9172 114319.9293 0 0 0 0 0 0 C20767 dTDP-236-trideoxy-3-C-methyl-4-O-methyl-3-nitroso-beta-L-arabino-hexopyranose M+2ACN+H Unique NA 656.1707 23.3 4 656.2008_250.4 0 0 0 0 0 379783.7368 0 0 370454.9004 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25429.04784 200303.7432 0 0 0 0 0 81552.95653 0 0 250624.3278 0 0 0 139979.1645 0 0 0 0 203032.3597 61536.80584 0 0 0 0 0 0 0 0 0 0 1389185.136 0 0 0 0 0 0 0 0 0 0 0 105771.08 78769.02338 0 90253.27218 0 0 96924.53407 212529.6419 47757.25185 0 0 83400.83435 47893.86673 0 0 80533.48557 0 0 0 75974.57495 0 142949.6742 0 85467.64733 106487.5752 96584.07183 0 0 0 0 0 0 0 0 100842.8781 83583.02689 95156.96465 0 88132.18839 0 86177.94838 2052032.172 143645.7845 78232.09828 118610.1061 0 0 0 74089.41956 94592.19586 76623.61091 94702.67303 0 0 95807.22943 0 141613.0476 121528.3833 0 146531.7585 289401.5738 200909.141 115853.5606 93057.14458 164482.2536 0 191840.9677 0 0 0 0 85020.19927 98213.1768 91748.43153 0 0 0 0 0 0 0 0 0 0 0 0 275579.7943 0 0 0 0 124464.7986 117698.0046 262017.8524 211479.3182 0 0 419482.702 0 0 0 49863.1953 0 365382.2813 0 140487.9422 179997.318 342244.1964 116756.287 0 302863.5747 0 223043.0153 305725.448 0 1081068.594 180550.4492 37122.11884 43687.18264 0 0 0 167514.2145 C08718 Malvin M+H Unique NA 656.2008 250.4 3 656.2903_23.7 0 0 0 0 0 0 1258231.809 0 0 0 0 0 0 152688.5742 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122295.1288 0 0 0 0 0 181750.6776 0 0 280745.6532 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245359.7072 0 0 100190.1548 0 0 0 0 0 0 406433.4607 845680.1635 0 245194.9267 0 0 0 0 0 621191.4622 516602.4011 0 0 0 77705.03291 425506.8025 0 0 539785.7803 0 195427.511 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 606901.138 0 0 0 211428.1772 334886.7783 140076.2271 0 80499.74001 0 135804.6299 0 137870.6673 0 0 0 0 0 0 0 207438.3188 0 271372.3284 294341.0605 0 0 1254898.428 0 275982.5226 0 716287.9699 152343.9887 222008.6253 0 111923.1888 185344.8629 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 487875.6273 0 0 0 0 0 482395.6316 507999.0981 0 0 0 0 117235.5733 0 0 0 467777.2314 0 168563.755 102567.6579 0 384811.7158 0 395496.8345 37158.12495 291649.5678 32995.99445 693529.2472 0 0 0 0 0 0 0 0 0 C11684;C13851;C18021 MET-enkephalin;Methionine enkephalin;BRL 32872;Pheophorbide a M+2ACN+H;M+2ACN+H;M+ACN+Na Multiple NA;NA;NA 656.2903 23.7 4;4;4 656.3137_23.9 0 0 0 0 0 0 565233.6188 0 0 107591.6781 0 340532.3919 436495.2482 294113.0272 307066.1595 0 255000.0296 0 505783.452 0 0 265915.3267 0 219911.886 0 0 0 648478.158 0 0 310668.1052 0 0 278520.5712 394993.9988 0 259234.8927 0 0 155660.8911 255763.3598 0 176238.4148 137174.4274 0 0 0 0 0 0 0 0 0 0 338074.3618 278244.7957 0 0 0 300310.8386 718411.9032 207844.8265 570257.3816 181955.9831 570247.0598 620327.9541 0 377597.4684 0 178202.2814 826477.625 834081.3653 0 0 307997.4402 220989.9502 435987.1407 456060.7857 157594.4823 89061.32873 323319.8944 292901.7793 743315.8729 211522.5481 498267.8521 308520.6991 477652.885 334632.8952 269908.493 261112.2958 174590.5048 895551.5272 0 0 0 0 0 1931889.724 0 0 0 0 262963.3814 0 295564.8264 347402.8666 404492.9098 95231.79253 468599.9333 363688.8566 328439.6527 0 432712.2545 62564.39253 323249.3118 602395.563 595732.5537 453066.9613 311031.6484 604026.0938 0 0 705990.468 163063.5136 636725.6907 248804.5355 380127.4406 274435.2467 939408.4864 143851.7003 292872.9676 177517.9858 521201.1384 319573.0072 576457.9077 185555.5115 0 114027.3872 316011.4409 363881.4528 0 0 0 0 0 0 0 0 0 0 302021.5103 277536.6436 195066.0558 200209.3177 147102.0144 196022.8809 0 0 492002.0182 284727.2166 281239.2305 187669.1412 0 0 1008685.922 429541.7529 243959.8048 0 0 450498.7142 255340.2559 563912.4283 276165.7586 130531.0865 231204.0639 260890.8326 217952.2221 428999.6759 249681.484 363088.1779 306111.177 273850.575 444199.8565 429396.9421 0 0 0 0 0 0 0 C13167;C14054 Dihydro-alpha-ergocryptine mesylate;910alpha-Dihydro-12-hydroxy-5alpha-isobutyl-2-isopropylergotaman-3618-trione monomethanesulphonate;Dihydro-beta-ergocryptine mesylate M+H-H2O;M+H-H2O Multiple NA;NA 656.3137 23.9 4;4 656.3381_25.2 2054494.139 544982.2016 0 0 805854.8947 1054618.143 4244471.669 5422092.864 4158192.724 5051019.374 5485121.666 5087229.477 4521072.679 4470845.978 3912980.756 5653244.396 5414787.959 4764605.212 4714943.002 4596151.864 6532407.957 2902199.338 7627885.198 3340454.328 822408.245 906249.5581 4612330.759 3880536.587 4503072.255 852817.7431 4383698.703 4712456.134 6449640.774 6129886.47 4963975.754 1877108.711 4125335.228 6986877.69 6512809.079 4923420.543 2916828.151 2404494.9 833991.7462 1465788.601 932397.7358 891831.727 0 0 240483.5031 1290816.927 0 0 840382.5102 1650849.161 3998069.133 5892295.361 4244556.823 2864217.787 1557187.308 3390598.033 3375508.146 3441035.576 2306616.924 2910113.361 2058747.303 4945694.464 4170862.053 8139521.683 5666570.624 4013317.842 1976010.205 2845950.866 1090110.529 1320861.321 3229335.268 5065066.793 2199258.25 8574586.662 5431046.955 3027012.515 3912522.46 7544257.052 2613161.169 4433801.049 1792412.672 5627790.412 2947726.727 5717440.68 3422521.923 5832671.319 3214384.277 3660253.869 1527152.291 944120.502 0 0 1228451.294 2198736.988 0 0 808645.314 819288.6056 3470879.016 3423375.096 7440675.1 6593589.334 2869754.812 3216990.494 1068423.134 2544964.479 3659947.06 3741251.027 3867026.157 2647874.726 3449970.504 5903886.147 4586827.235 2428502.57 4964940.956 3942565.213 1256784.136 730440.1164 5861873.269 2353419.601 4045058.108 3898342.825 6327723.631 2411572.267 4159618.202 3143183.04 4568859.827 8856061.026 1607005.657 1610934.766 3512121.566 5207711.55 5644444.39 2874877.602 6050628.708 2692061.653 1178694.596 1220197.923 0 0 2896643.731 1676750.367 0 0 2531825.003 2252613.319 3421712.418 2921637.002 3360427.027 4122404.852 2153297.317 3886217.212 0 0 3416114.758 3455096.028 4030889.765 3862918.996 0 0 9676136.214 4640538.557 2408282.02 2545485.611 2425038.274 2811752.507 4103945.745 3344463.224 3167609.864 1891927.446 3443151.693 4545676.387 3042709.402 1469060.612 3648513.003 4110705.95 3628274.588 2111238.41 3872846.182 4761505.367 6734913.117 2228499.697 2433764.422 0 0 1933615.906 9107638.4 C15661 A 80987 M_[+3] Unique NA 656.3381 25.2 2 656.4555_25.6 0 0 0 0 0 0 636029.8216 1638253.909 1634492.332 1479071.976 1796210.78 1927941.765 3730628.252 2857686.265 2896817.435 2264576.05 1186361.12 1922777.032 3726804.714 2534520.935 2648407.795 2838977.161 0 2308814.596 0 0 1772556.462 4503825.41 1195789.495 7557085.258 3543083.302 2081001.575 0 1794367.168 3054886.545 8029862.875 1921528.247 2000489.157 1725975.428 2485756.387 2784501.204 1333181.611 1754773.236 2496469.66 0 0 0 0 0 0 0 0 0 0 2804321.602 1960121.141 0 1922845.478 4180253.109 1595478.103 4067297.838 1909390.749 4666723.027 1617433.334 2548868.565 4074902.317 2545610.712 738343.3112 3191701.315 1627470.761 5590679.363 2483210.862 0 0 1369771.318 3307215.118 1275960.731 3225451.306 3664857.61 950534.4087 4404935.465 1238178.216 4878184.89 1644774.295 4116727.798 3179280.045 2658468.902 1561540.441 2858420.474 1417419.958 2087367.053 2787842.126 0 0 0 0 0 0 0 0 0 0 2014731.894 2462267.748 986101.9011 1104503.372 2824938.381 4686857.496 5965474.497 2194994.662 1506346.222 1655959.031 2631916.314 3023800.885 4179240.838 2445102.451 2756287.142 2587390.402 3363044.184 3761727.744 0 0 3134711.254 2699802.158 2586920.398 1739879.949 2723271.108 1796534.569 3301803.978 1840889.036 1226742.675 1804454.509 4495015.186 3804266.885 2241862.901 4095953.905 1481949.026 2134290.957 2725247.475 1904623.109 0 0 0 0 0 0 1343841.553 0 0 0 2115448.525 1770183.354 1927393.915 1758214.734 2476243.223 1531778.789 8385425.518 7885757.637 3159149.93 1683965.94 2681180.517 1972655.373 0 2024349.915 2926506.427 2077456.627 2555117.746 0 0 1979489.284 2006013.731 3872547.266 2067359.257 2410333.801 2068479.62 2829188.001 2695009.105 3382163.821 1869087.299 2455820.893 2854776.715 3176096.834 2474998.326 1909302.783 1213333.126 0 0 0 0 0 0 - - - - - 656.4555 25.6 4 656.5798_27.4 1360629.299 2190210.725 0 5871002.893 1209907.262 1137141.754 1283705.382 1001774.589 626533.1903 877593.9711 754716.9093 857277.769 1257014.209 749412.6323 1050266.813 1039238.153 1112513.025 1077828.345 921028.6647 798334.085 452515.1387 2806848.497 904750.6713 654105.8306 1035349.897 1390776.721 921366.6532 558914.0719 904165.3403 0 1859036.756 1030458.783 897223.2869 900689.454 653919.3815 0 853777.2873 1091540.681 1178651.262 724811.2757 730934.7384 1873701.965 493098.3521 681384.1194 1207763.892 976214.012 0 6498972.403 1438228.4 998056.7156 0 5960047.077 1661937.38 1598156.597 814244.5365 807221.5365 817934.6528 757908.2819 3162559.618 740161.3638 846563.6588 747018.2211 824230.3285 994087.5517 1408607.094 751584.83 895553.8869 861796.9617 663099.7107 797312.129 1645723.296 832035.6908 1457124.87 1225355.325 975729.815 719792.169 1497646.451 878991.5712 826327.9441 776993.0857 963082.9111 814402.192 1080094.162 1033018.432 847832.6185 2498429.996 785850.342 614724.4163 1042678.369 921911.9335 1177334.691 2371581.608 1318731.623 1093521.113 3002234.766 3305789.777 1204822.045 833638.9478 3408439.6 4720652.544 344285.7383 374389.1128 998636.7876 1004155.402 1632144.151 1264491.311 1125181.695 1684703.9 907489.8958 1046591.937 877137.9506 997277.4168 744201.4108 758195.5939 869734.774 1259140.568 1253795.004 768427.1249 867744.051 1387825.946 399334.2145 404047.9947 1552610.601 1090203.574 1523544.664 709751.9337 1151866.36 1007846.417 1114580.329 1161804.871 1878455.669 1100424.316 1142912.638 1014478.852 1090939.36 1378110.544 1288320.865 1658381.734 1105833.749 1148763.542 300866.5715 307011.7907 0 8717137.997 924453.1173 1039702.298 4152983.773 2504769.961 590189.139 676751.948 1272478.985 1529963.446 1018568.379 1179637.378 938666.238 490040.2388 0 0 2062212.416 903179.5007 606918.1126 3273356.037 717460.4554 917513.7392 461818.9914 900338.863 427885.1162 558800.4578 551963.2865 512716.9013 1384435.343 3296000.683 893727.2971 1093499.238 783976.2322 3174758.837 1292896.939 0 0 1108773.056 962396.2786 1085007.516 1122050.931 1269882.532 1054359.02 972529.2797 504836.6367 2087533.639 0 4069106.829 1134082.999 C05810;C12016 2-Octaprenylphenol;A47934;Antibiotic A 47934 M+NH4;M+2H Multiple NA;NA 656.5798 27.4 4;4 656.5952_25 0 0 0 0 0 0 0 0 893626.8421 896901.5946 715492.3711 926448.8803 1121016.806 738381.1413 794550.6325 873090.1073 0 0 1000665.079 0 955418.5929 697139.9574 0 656666.3734 0 0 861501.3495 1271757.19 841900.917 0 1068656.827 922385.0386 0 846563.4915 616283.1921 0 1389061.078 651877.1692 0 1056085.084 895587.9556 672898.9336 815820.9632 842901.7691 0 0 0 0 0 590369.431 0 0 0 0 1493127.99 601097.2692 0 0 907115.5676 0 434081.5274 0 668669.4267 0 0 1647484.758 1582361.685 0 1705543.363 1390805.651 1112269.403 1797909.658 0 0 188857.7312 701569.0586 2196914.399 823977.8432 1631431.279 0 1405286.236 2533579.948 0 541365.038 278127.6897 1898324.305 1393944.845 979279.2999 800853.3023 352788.8578 1506829.821 1873917.713 0 0 0 0 710040.853 0 0 0 0 0 651663.0292 681042.629 544408.0221 616954.4489 834761.4288 1971529.057 1418313.308 1777759.207 379012.4946 679953.0423 1956792.964 425323.3036 1528109.56 1686990.561 863055.734 1335471.605 1225112.471 948115.2398 0 0 1166761.943 1722092.79 1118309.977 1776299.271 827871.3408 1711367.995 1382698.476 2277080.574 1460743.423 892813.654 910002.3907 3321965.443 1980522.9 2037846.996 801752.5302 981587.688 1414450.089 1307121.809 0 0 0 0 518447.7135 0 0 0 464848.1634 0 621673.2438 632367.315 968150.5137 707500.2095 1579676.923 1310839.785 0 0 235493.4452 1363656.833 1507625.91 1951124.999 0 2137417.957 923144.3433 498221.8493 583275.852 451947.4729 433701.4087 0 1815393.722 609503.4152 2129117.375 507856.0046 1226636.3 974177.2619 1097674.081 1481898.021 0 1359844.829 1470114.489 2864389.149 2404312.902 2477849.275 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399637.0708 0 600188.8985 0 1050757.759 1095662.133 0 0 604914.526 0 0 0 0 247465.7086 0 757800.7477 0 0 453650.7977 0 1035295.389 359006.4665 0 0 0 0 0 0 506303.7733 0 0 0 0 0 0 0 0 0 0 0 613835.9638 527823.4764 0 402972.4526 0 1045092.712 453280.9461 0 0 233801.2524 0 365313.1792 0 322039.1203 461458.0716 0 340624.0851 0 0 0 0 0 744193.7709 0 318652.1915 0 0 0 0 0 0 0 2043336.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1048064.616 719349.5947 0 0 0 0 0 0 834159.3894 0 0 0 0 0 0 0 528097.2888 0 0 0 0 640720.4465 814014.0813 839588.7395 328827.8181 264330.8522 856412.6459 0 0 775163.0642 0 419162.9147 0 540772.7219 0 0 0 0 0 0 0 - - - - - 656.9554 24.3 4 657.026_23.2 0 0 0 0 0 0 0 0 2276268.546 0 0 0 0 256815.0765 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 581356.168 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 477947.935 524056.2075 0 181007.4399 0 0 636689.9098 369132.3007 0 1619157.52 0 121426.0549 582674.8638 0 0 0 595772.3224 362296.9735 0 0 0 0 342487.7093 0 994583.4816 1631895.517 791447.2706 0 0 0 0 0 123755.8491 0 121901.6364 0 0 0 0 0 0 0 0 0 0 0 0 0 831967.9698 220385.1613 0 170335.3325 281325.4541 372876.5097 575927.3939 341088.0577 0 0 0 211549.0042 248040.5826 0 0 0 642195.4114 512576.7842 0 0 2508620.014 916751.3457 154126.5183 127621.317 745518.3447 0 626717.8022 265153.0476 145121.6215 85546.94238 591873.0702 0 0 0 59347.17288 267171.6008 0 127376.0559 0 0 0 0 0 0 0 0 0 0 324184.3089 205395.7404 489585.5735 222133.5927 160362.6144 0 0 0 466640.3366 0 159460.3025 259291.2334 0 0 618526.3749 0 318851.1628 0 0 0 0 0 0 0 273484.9992 419238.0884 386979.9109 324339.4702 281180.8607 236854.5808 181516.2739 208669.5044 527710.1767 352834.4033 299009.3853 0 0 0 0 0 0 - - - - - 657.026 23.2 4 657.0635_23.6 0 0 0 0 0 0 0 172226.2091 403956.386 538229.9752 360875.3566 19897.53276 1163907.039 639880.2236 0 183562.1581 409005.9349 472329.2648 553280.5687 1278432.941 0 270383.4875 0 263375.1754 0 0 487978.0212 0 355913.378 0 587704.7903 0 0 653599.62 326529.8844 0 0 251927.8778 187742.0121 67144.86513 627402.6642 310722.8621 1979274.252 0 0 0 0 0 0 0 0 0 0 0 237823.7273 239748.1061 0 186570.6874 2379287.814 800854.9222 363827.5511 315074.6405 341947.4732 0 409026.3794 335559.3484 381290.1556 481116.7996 429085.5666 311201.4959 428093.0499 363457.37 0 0 1314039.39 395288.0967 853026.5364 502629.823 0 702005.7877 390783.2368 0 240928.0583 322562.522 629908.0202 473924.8441 289153.5234 0 1028863.799 263886.1635 804478.7261 598899.1018 0 0 0 0 0 0 0 0 0 0 250790.4568 345158.9594 905520.93 320827.2809 361442.4144 837552.6538 380824.5661 410480.7043 741064.2678 501889.1621 369403.3216 0 742083.1869 937280.2218 406639.7047 3114290.293 502653.466 61220.16553 0 0 1281409.497 371898.3671 85454.2148 167310.134 396831.6342 0 197084.2981 388650.0299 275036.8816 123445.0472 497944.5746 1476489.652 678912.4934 0 953059.0299 219233.2988 319635.1043 581299.767 0 0 0 0 0 0 0 0 0 0 496902.2872 0 389426.6777 229447.4506 26802.36898 1509097.019 0 0 632189.3986 0 0 803857.4369 0 1263480.119 557904.236 415423.0509 891734.3832 0 0 609818.6302 691565.1201 1678445.757 1370122.887 269209.434 450170.3062 817633.4694 976317.9308 308058.3629 0 138254.7723 134984.4512 1171913.36 534009.9729 0 0 0 0 0 0 0 0 C10219 Corilagin M+Na Unique InChIKey=VXMKYRQZQXVKGB-CWWHNZPOSA-N 657.0635 23.6 4 657.122_24 0 0 0 0 0 0 1845806.173 527033.9547 756825.259 0 1109508.811 791074.6765 0 1629176.123 0 0 0 0 1820712.857 0 765026.9098 0 0 363150.5887 0 0 0 864251.3295 0 0 752899.8827 1433638.234 0 343769.1265 0 0 0 196436.9992 0 924258.5421 0 0 0 0 0 0 0 0 0 0 0 0 0 0 500780.9948 336183.1875 0 549523.8591 585504.6282 0 583181.0656 431512.416 557737.9455 654310.4358 460980.4835 0 1242801.202 479352.5688 729786.1642 313902.6336 681649.2089 667041.0872 0 0 254261.1997 571340.138 555775.03 637270.0652 370051.4778 0 1455647.522 0 677858.9965 555381.7087 505391.7546 245814.4289 521956.9132 363912.5477 0 381440.5712 345799.6689 599143.8697 0 0 0 0 0 0 0 0 0 0 0 489008.1566 0 409956.3407 269019.443 911871.2192 635354.4534 924877.5677 0 540004.8635 1778007.81 636541.3715 703356.6711 2534881.348 0 437271.543 912940.3059 676040.1596 0 0 0 0 270395.2655 1194373.449 116581.4469 0 518478.7394 145204.9524 0 488752.107 359808.7684 875990.044 160449.9116 1573190.364 0 657907.5815 322896.8485 701307.5259 0 0 0 0 0 0 0 0 0 0 118007.0134 2337659.347 234484.4776 344855.8959 401629.3082 0 1174170.393 0 530890.6358 739763.2739 1074900.844 489939.8421 0 0 44333.0176 0 1006151.422 0 0 696419.0506 578856.8864 833961.673 300702.4014 395061.9103 540764.0646 679775.8175 304531.2861 771791.3464 497901.9302 481057.3541 261119.3577 384364.6766 594577.9473 592344.2096 271166.1259 0 0 0 0 0 0 C00127;C06691;C10198;C16755;C16756;C19585;C19586;C19595 Glutathione disulfide;GSSG;Oxiglutatione;Oxidized glutathione;Actinorhodin;Actinorhodine;(-)-Acanthocarpan;Aflatoxin G1;Aflatoxin M1;Aflatoxin Q1;Aflatoxin B1-exo-89-epoxide;23-Epoxyaflatoxin B1;Aflatoxin B1-endo-89-epoxide M+2Na-H;M+Na;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H Multiple InChIKey=YPZRWBKMTBYPTK-UHFFFAOYSA-N;NA;NA;InChIKey=XWIYFDMXXLINPU-UHFFFAOYNA-N;InChIKey=MJBWDEQAUQTVKK-IAGOWNOFSA-N;NA;InChIKey=KHBXRZGALJGBPA-IRWJRLHMSA-N;NA 657.122 24 4;4;4;4;4;4;4;4 657.1661_23.8 0 0 0 0 0 0 0 0 0 0 0 0 1380024.525 0 0 0 0 0 0 0 1438469.69 0 0 0 0 0 0 0 0 2791326.88 0 0 0 0 0 0 1110127.415 0 0 0 0 722464.7272 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 554822.1703 0 0 0 0 0 3923286.571 0 0 0 0 0 0 0 0 856042.7639 0 0 0 0 0 1173059.902 0 1783988.328 512877.7062 655412.3926 606994.3828 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 814950.0596 0 0 0 0 0 1562682.237 438201.9693 0 0 1397651.861 0 859973.4406 0 0 0 1926441.803 1653332.225 0 0 1596898.644 0 0 432964.5469 1914432.635 0 0 901349.0776 0 0 0 2627384.921 0 208950.481 0 812622.7894 0 5741697.745 0 0 0 0 0 0 0 0 0 0 0 0 220157.5634 562725.2748 214581.0444 0 0 0 371979.5853 0 0 0 11672713.98 5219094.189 1664793.796 253074.6799 623621.2192 0 0 0 0 0 336294.531 237725.9451 0 0 316783.4008 0 341462.6944 0 218606.3015 445795.8945 0 266762.2847 212367.9527 0 0 0 0 0 0 C11153 Teniposide;VM-26 M+H Unique InChIKey=NRUKOCRGYNPUPR-PSZSYXFXSA-N 657.1661 23.8 3 657.2061_24.4 0 0 0 0 0 0 0 0 0 1695562.399 266947.627 393204.0787 0 509441.0839 0 0 57138.24943 0 0 2561438.787 0 597304.8312 0 425179.9869 0 0 215935.8278 0 809426.0297 3085276.649 0 406247.6368 206493.2722 0 0 3147027.739 0 0 0 0 0 0 660385.4749 177423.9278 0 0 0 0 0 0 0 0 0 0 203122.7281 0 0 427457.7008 341621.0751 810130.8209 0 247090.679 4825576.039 0 457580.8058 448062.2248 0 351683.0999 176154.0804 2997827.115 319955.1617 488207.2227 0 0 196705.3908 319638.5408 418474.1381 356381.6382 693299.9393 0 0 331772.1264 310994.4365 229067.6793 554545.5019 436486.9385 297789.7057 0 513866.3726 264843.6197 434269.0404 260980.5348 0 0 0 0 0 0 0 0 0 0 315609.071 392038.6738 789487.7303 452724.1785 701296.7868 401557.9523 459694.4922 1520545.102 395295.4673 0 0 280611.7238 288354.8738 4021410.964 387004.9149 282470.8554 0 1108335.988 0 0 696996.2458 379733.5577 281313.275 337657.2254 483990.5679 260671.2921 370162.1058 329019.8731 398448.751 404783.7765 561686.562 406397.2466 689404.0361 708502.1599 358978.5789 469483.0079 647617.8661 0 0 0 0 0 0 0 0 0 0 0 321498.2491 0 712567.5831 52074.93407 360601.6858 0 2840117.356 4312685.322 301119.5548 185212.8311 486141.4273 503087.734 0 0 0 0 475597.1623 0 0 191362.8754 396173.894 0 152935.9389 812599.6304 0 262838.0822 1378014.396 0 0 435368.9449 225472.9853 1216242.73 205109.2102 345816.8229 0 0 0 0 0 0 0 C10466 Hellicoside M+H Unique NA 657.2061 24.4 3 657.2632_23.9 0 0 0 0 0 0 264912.2007 195029.1376 339174.3714 182029.8292 229467.632 520996.3284 452269.3169 261908.8589 1792173.222 315631.1245 694909.7479 219848.9433 895118.5293 0 147559.0925 547398.1918 0 648206.3676 0 0 275854.7174 1087764.83 364558.6351 0 982288.3879 449178.7314 0 2048160.185 230197.386 0 186237.0755 279266.8499 237943.6911 496000.8681 301961.5863 88148.04295 276224.4089 421995.4681 0 0 0 0 0 0 0 0 0 0 592777.1747 0 0 267873.722 552852.4216 242165.8497 764255.6212 186895.1601 0 0 255314.2567 359234.4137 395121.8728 588103.0161 0 0 710626.9753 1505947.057 0 0 83582.33022 297478.7358 1704851.976 701038.7413 247286.0848 237348.8261 1158201.472 121428.9092 277546.9517 1184193.869 495763.3673 581723.519 98301.95128 1045459.247 640958.2617 0 1049342.524 374879.0407 0 0 0 0 0 0 0 0 0 0 310090.6877 662625.0391 93492.4961 128472.408 266379.3797 1191899.695 1000156.358 339628.8964 2310683.241 251537.0929 330719.9771 399370.0276 1626547.583 364857.3326 457010.9195 402023.7686 861533.2215 1028417.23 0 0 178182.1167 358257.4939 296803.7667 134375.5757 782742.6141 493650.0587 375481.2449 123548.8938 519989.3335 223360.9077 2249640.486 278133.6246 189650.8224 1383204.577 26853.04435 353532.5949 481086.0137 696248.9992 0 0 0 0 0 0 0 0 0 0 172283.2216 123130.9725 418101.4811 394789.5045 305221.8663 0 0 0 912484.9454 1234683.738 404125.869 341627.4449 0 527798.1341 839371.0426 146120.8188 693929.4633 0 0 206732.357 410792.2573 1132206.368 914214.1869 656246.766 469026.3024 462980.2288 336388.4077 1260084.43 0 392584.7643 228666.87 727819.8593 351807.62 448788.8179 173879.1923 0 0 0 0 0 0 C09258;C09272;C17482 Decursin;Libanorin;(-)-Deltoin 2M+H;2M+H;2M+H Multiple NA;NA;NA 657.2632 23.9 4;4;4 657.3384_24.6 0 0 0 0 0 0 9628.346514 116086.4654 53664.89195 159813.0376 278140.083 0 0 426615.1872 0 104950.219 0 0 106680.8448 1393285.49 180256.8984 0 527783.9484 0 0 0 43982.78492 0 91375.21205 0 1273216.423 92883.35134 336952.9572 173866.5044 258947.8621 0 2743950.991 549978.5973 251549.7042 82580.94708 272913.4914 0 45395.54782 0 0 0 0 0 0 0 0 0 554218.8777 79269.43541 0 382293.2643 120223.942 0 108761.6595 0 0 0 0 0 67705.16598 0 0 349568.0791 0 108109.618 0 0 139015.2862 177857.5632 0 3496833.51 0 1191206.324 137292.2568 0 0 119139.3309 0 0 0 0 492526.9011 801339.6138 0 180445.7318 774542.1697 65927.14362 80409.28947 74878.99752 0 0 0 0 0 0 79080.3662 79199.54505 79747.31604 0 134883.5158 154677.2807 0 0 0 920065.0289 0 0 0 0 0 237574.1601 0 0 0 0 445211.6815 83740.84979 111171.0948 0 161297.9609 0 131526.5291 0 0 0 0 93804.86058 90392.10656 0 0 0 188970.0383 131229.4507 0 0 76908.04507 87510.09797 0 0 0 0 0 0 50611.24832 0 0 363796.5545 197597.1874 247911.2462 0 0 0 0 0 0 209714.2672 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 729099.6342 0 0 0 225766.9919 15751.47771 711232.2682 0 0 0 0 C08588;C08688;C08849;C09578;C15174;C15618 Crocetin;88-Diapocarotene-88-dioic acid;Hypaconitine;Asclepin;Vernoflexin;Estra-135-(10)-trien-17-one-3-oxyacetic acid;3-O-(Carboxymethyl)estrone;Sobetirome;GC-1 2M+H;M+ACN+H;M+2ACN+H;2M+H;2M+H;2M+H Multiple NA;NA;NA;NA;NA;NA 657.3384 24.6 4;4;4;4;4;4 657.3978_38.9 3949185.073 2741176.334 5624781.137 3363061.628 0 0 0 0 0 0 0 0 0 0 1408621.745 0 0 0 0 0 0 0 0 2866803.493 0 0 0 0 0 10964580.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 483301.3388 0 3182277.39 3203276.613 2832764.67 3022527.805 3288970.068 5890922.526 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1808953.326 0 0 0 0 0 0 0 0 0 0 2581312.409 3744208.1 2499557.6 2714406.536 3663228.289 3596493.962 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6618075.76 3279472.998 2662404.086 1960687.506 5501030.241 4200823.142 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3020756.495 3198629.693 2151243.208 4120214.85 - - - - - 657.3978 38.9 4 657.4562_25.4 0 0 0 0 0 0 1542112.24 3001797.599 2160089.129 2162232.21 2666502.998 1953428.283 3413691.468 2209927.409 2581949.653 1433645.468 3603378.203 3510576.672 3700854.708 3814821.042 1957121.604 1900259.315 0 4250654.902 0 0 2803214.401 6084911.335 1478421.888 0 3678019.173 2821255.24 0 1963525.825 3987773.498 7482629.621 784269.9589 1328211.807 2025777.191 3727124.871 1801326.116 825331.8851 968900.224 2233183.322 0 0 0 0 0 0 0 0 0 0 5725575.691 1612044.261 0 1721713.637 1566591.203 2513424.448 2023316.153 2628127.255 2919475.658 0 1827309.526 4712605.29 3838218.294 826552.9487 2241818.685 1281112.925 4974411.551 3654065.215 0 0 1069802.636 3333532.576 3457987.955 2164041.302 2932466.919 2655927.748 3336238.911 720273.0099 4538765.58 2255390.653 4503218.209 2624279.415 3356781.268 1809757.695 2986382.667 2972534.803 2148700.19 2784172.659 0 0 0 0 0 0 0 0 0 0 1820730.394 2814821.709 1295142.063 1178472.046 1886635.179 5599845.065 5772670.124 3360591.881 2855513.079 563549.9524 2536215.354 2319712.432 3426276.884 1907021.726 1592461.211 3041482.2 3100718.949 2331828.598 0 0 3273961.355 2184788.229 3027768.848 1289790.733 1644896.228 2498471.996 3539053.113 1895940.201 779229.2879 2833887.582 4526317.705 6069416.411 2149846.493 2328520.763 1990754.623 2334036.334 4320026.503 3703574.466 0 0 0 0 0 0 0 0 0 0 2247973.85 1860200.421 1506838.388 1794731.316 2792125.72 1401776.55 0 0 2805566.745 1774573.709 2600693.802 2106438.052 0 1852814.471 2637671.276 2533417.484 3714634.284 0 0 2405567.731 2186858.947 4330195.46 2678292.372 3381420.202 2409494.327 3777814.446 2486465.638 4527659.883 3029447.996 2669750.384 2146330.154 4249047.368 2325529.075 1415140.543 1198685.218 0 0 0 0 0 0 C15175 17beta-Hydroxy-417-dimethyl-4-azaandrost-5-en-3-one 2M+Na Unique NA 657.4562 25.4 4 657.5845_27.1 852229.2178 1196029.914 0 0 994386.0234 1294342.559 2121652.252 508926.172 0 1642625.486 0 0 0 523525.1008 3000676.555 0 583750.9623 400334.7585 0 849188.4588 0 0 1240948.725 0 1506261.406 1095386.393 0 0 1133597.405 0 3372768.837 2365271.143 0 1797799.679 0 0 2050994.351 0 875979.7578 0 1771201.105 1286523.59 838197.4613 3067494.199 1610948.761 1333130.571 0 0 0 0 0 0 0 1625080.153 0 478189.0456 285568.9411 969443.3894 0 1014175.393 0 0 0 0 0 0 0 0 0 896931.3785 0 0 4490993.812 3002585.476 0 1112532.904 0 2935244.236 874412.6106 0 1054849.979 4742216.816 1313468.864 0 0 0 3044109.12 0 608459.5207 1125430.327 541448.6967 3783744.962 648491.7601 635606.6013 0 0 1188484.157 0 0 0 615069.9596 241801.0998 1134966.393 1495631.974 497761.7763 899884.3307 1677349.901 4296957.8 1342046.605 1413043.679 0 1540716.292 1323256.711 1497245.85 0 2841797.51 1877079.072 2100417.917 2774899.078 1420693.855 275629.5565 547302.8776 1530747.909 1418913.233 1449586.389 3356468.967 676117.5089 2095976.072 2002004.568 653063.9066 1028793.445 1371442.927 1461415.687 823563.5037 0 0 792332.9699 1615328.76 875559.4957 3763120.008 596489.3857 3327487.925 0 0 0 0 0 0 709763.8998 843885.5848 2756608.324 637635.0485 0 1336856.343 0 1102156.064 7706592.213 0 0 0 0 0 1003318.489 0 0 460082.9038 0 0 922613.3003 1166736.591 0 0 1314365.628 0 0 0 0 1740813.069 0 1335963.581 0 1748764.3 1377391.386 970810.3806 1269911.589 0 1017369.861 0 0 0 1055441.376 - - - - - 657.5845 27.1 4 657.6258_24.3 0 0 0 0 0 0 0 1534700.606 398042.6427 0 0 110790.5534 874194.4865 479950.2636 0 1831219.941 230655.782 1625170.493 118971.6625 0 234526.5762 727167.1201 0 3401455.461 0 0 1896719.474 1243459.113 789422.1082 0 231102.1488 176628.4565 0 1004691.049 200573.6043 0 120035.549 259003.8383 0 962251.6314 0 0 723602.5184 552206.572 0 0 0 0 0 0 0 0 1822821.449 1734816.18 312639.4466 467576.5582 0 0 0 301614.738 0 232659.5997 279776.1597 466285.8655 546244.7173 470930.4264 3075095.967 5438268.662 373620.039 0 0 819485.2182 1722455.123 2150163.958 0 458498.9417 299395.2665 527189.032 182810.1349 241714.3328 569357.4367 169017.863 394034.512 529868.0608 447805.5987 463833.2272 555315.6688 246137.613 455536.5359 271955.1329 510111.098 629119.2083 1571484.622 1849522.425 0 0 0 0 0 0 0 0 0 556492.0783 418432.5319 0 422323.6783 2155152.734 598354.264 305770.4116 74217.29088 0 0 898549.0767 3188788.377 254296.2135 299308.1933 0 242632.021 1471807.285 0 0 804838.4815 649852.9381 559616.3088 266502.1422 763280.8866 794165.2967 2169351.012 363177.3297 507525.5864 1035516.992 2875787.972 942179.2482 1964873.014 0 248777.1386 571844.5379 1498794.565 1190061.15 0 0 0 0 0 0 0 0 0 0 149985.1246 575956.1478 953363.3594 0 789526.3509 0 0 0 877862.7325 0 357613.9539 408422.8052 0 1174179.051 365317.823 364667.5962 153583.3389 0 0 0 841841.7806 2166162.589 559075.1479 723753.131 2176661.774 921155.1674 618127.1612 719188.3634 1182163.001 886607.1109 905949.5266 1457193.546 2740787.313 1121667.748 0 0 0 0 0 0 0 - - - - - 657.6258 24.3 4 657.6606_23.9 0 0 0 0 0 0 0 295160.1692 1021557.637 177294.5007 751625.7344 729082.5352 314350.6267 724956.2211 511843.274 0 211827.4346 1433271.976 375513.8218 246526.2979 364856.6196 1196911.586 0 476179.9303 0 0 108384.8766 826462.9365 0 0 584636.8177 950839.6122 0 512318.1225 438264.6882 0 364134.7887 508260.1173 168384.5271 1357148.375 1033580.252 233734.1889 160656.9596 396702.3135 0 0 0 0 0 0 0 0 0 0 442527.3192 0 0 692325.5314 1434572.305 343232.0027 801979.7231 426815.1148 136827.8605 0 310993.4008 721708.649 0 0 866024.6619 1091160.88 0 385766.8225 0 0 346235.3303 914676.3151 1496976.185 0 943100.9163 0 1278067.33 171779.3838 695845.9579 323243.2599 1369660.372 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168116.5735 0 569925.1357 207652.2688 0 288224.1077 247329.7262 0 242274.3945 163417.399 216942.305 655549.1207 213552.4389 149703.7484 242557.6001 210092.1696 0 0 0 0 0 0 0 0 0 0 274414.2356 374019.4296 0 190230.4322 328746.5846 528290.0879 375791.1098 232728.5496 506766.5175 225699.507 246570.7266 768228.1468 355236.6583 480998.8106 437361.3153 269186.792 522408.7512 339523.4834 0 0 144509.7321 327562.7913 375815.785 268876.5012 293587.4921 138504.4024 478916.2227 332140.0431 584231.8776 422156.4498 380229.5635 1107891.074 330256.7076 144187.1037 429939.0116 180248.0752 293237.721 558043.4584 0 0 0 0 0 0 0 0 0 0 316336.2271 323523.5884 278425.8627 126063.8711 563650.4881 474335.9288 700999.2002 448367.5863 216371.5014 235384.7506 238234.1672 480925.7216 306360.9319 573359.7179 232678.434 451752.7292 381024.2763 324730.5905 0 0 358540.6714 475190.2145 393535.4624 327676.7255 481581.5369 261169.3642 285863.4692 275618.8727 212929.55 324060.3933 417679.4592 418481.6105 254417.4154 243897.4052 123469.0143 225776.5537 278770.3095 677531.5128 0 0 0 0 0 0 0 0 0 0 258279.633 186303.8762 296686.5085 174392.5747 418937.8276 282587.8967 0 0 440814.6037 383561.9846 300342.5568 228734.658 0 346887.1277 493775.8725 349127.8288 385687.577 0 0 527414.0639 429068.373 521445.0654 392080.0286 301380.4944 331401.3336 306119.2992 317857.6928 514211.5856 242952.7869 382140.5146 338972.5473 470946.3882 379329.6581 230521.0471 155338.4109 0 0 0 0 0 0 C06513;C06514;C09352;C09415;C09543;C11141 Obamegine;()-Obamegine;Stepholine;Aromoline;()-Bebeerine;Bebeerine;Daphnandrine;Isochondrodendrine;()-Atherospermoline M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple NA;NA;NA;NA;NA;NA 658.2945 23.7 4;4;4;4;4;4 658.3148_23.1 0 0 0 0 0 0 0 0 0 0 0 0 210834.0871 0 211550.9185 242743.0773 0 1114802.449 155829.9351 0 0 0 0 0 0 0 0 0 0 0 129484.3826 0 0 0 0 0 595660.9594 769759.0535 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 123901.2589 1072761.656 0 98077.59332 138693.6492 85074.12797 182047.1075 0 158466.6716 0 0 116670.7526 1276274.699 0 291783.3787 0 139381.3758 177886.3459 0 0 0 103950.6516 160527.279 222717.8214 88914.65792 272602.1634 103017.0711 344740.8948 1627022.632 0 138033.2517 93602.06573 201175.1652 0 131271.7326 375633.9313 200440.1755 0 0 0 0 0 0 0 0 0 0 0 0 34285.41334 2159062.348 606638.88 39002.71531 51228.40604 2840660.979 29300.06041 0 18502.82295 133613.6792 0 191056.2265 734346.9796 0 53457.7212 50347.73769 119035.9195 0 0 0 1281476.67 80177.41603 25484.65366 82847.55902 44861.82551 592813.2756 46233.67379 112058.6962 0 130362.6769 128041.5432 1364399.197 0 0 0 69492.73036 0 0 0 0 0 0 0 0 0 0 0 252197.3366 0 0 65495.57496 132327.7432 487534.2936 0 0 918393.8167 165770.5239 0 417187.2427 0 274440.22 0 229376.2064 0 0 0 0 0 0 0 0 0 0 0 0 0 70429.55924 50930.07854 118775.6313 137689.2377 44260.99099 222182.2655 0 0 0 0 0 0 C17587 2-N-Acetyl-6-deamino-6-hydroxyneomycin C M+H Unique NA 658.3148 23.1 3 658.4008_38.2 706686.507 2098317.711 3707940.553 2230536.443 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2935692.321 3719265.123 1790572.5 3767484.609 3078725.06 3440854.263 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2500512.907 2128526.084 1068681.745 791501.9556 2583793.793 1726984.278 0 0 0 0 0 0 0 6606798.505 0 0 116512.8969 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2503023.197 2556933.998 0 2611226.164 1283538.436 1291982.735 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3331473.382 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4690061.984 2753343.768 1074401.225 1342980.69 C11972 Avermectin A2a aglycone M+ACN+H Unique NA 658.4008 38.2 4 658.4585_24.5 0 0 1835479.044 0 0 0 400799.5105 1065655.951 972380.0097 429202.2885 1112137.481 570948.7384 2574454.935 880209.2106 1220700.182 1179966.362 1011623.31 929926.7331 1218801.738 790626.7891 700038.0846 1844613.29 0 773291.0421 0 0 1561143.978 1231820.632 285198.3793 3940688.845 1418598.676 1194604.466 0 535855.7918 1364536.204 4117229.582 1010483.48 539785.5331 609895.8076 783162.0498 1231365.185 442641.9411 416814.7063 505743.6163 0 0 0 0 0 0 0 0 0 0 1716490.42 592315.2583 0 720828.2441 1021579.971 736382.5258 1022943.356 1078193.041 2262048.048 911542.5659 1062471.443 1709273.013 1640040.735 800239.2089 849973.5342 0 1741775.199 2196492.678 0 0 1457376.702 1238104.872 2562916.022 558307.9057 704468.2952 328438.0919 1370096.539 609198.6557 1729246.705 1409468.063 1664933.096 2165308.184 1360370.745 571345.0654 988591.965 711283.8766 912255.1681 845258.4661 0 0 0 0 0 0 0 0 0 0 747945.8477 677724.8883 693208.2981 860714.1599 1522022.495 2986855.616 3406287.304 1434852.534 1003976.631 1260381.09 1545967.561 1025118.613 1121803.442 1471958.465 1538273.465 2298815.571 1096399.292 943729.5001 0 0 954307.5125 1177244.16 1021691.822 756821.5961 694308.7759 1082774.672 1121720.555 709390.7665 727109.7252 775936.2743 1780657.022 1602206.665 594666.0495 627303.2801 529917.6805 680395.422 929110.9225 1182552.689 0 326781.4121 1680786.7 0 0 0 0 0 0 0 1017904.09 636031.0514 722250.2396 596639.0998 1005442.291 559757.1884 2502723.775 4258651.148 1060173.748 916932.2803 917332.1139 2889261.738 0 782727.3386 1355642.455 987398.7863 972263.0106 0 0 790505.985 1031591.601 1678598.651 1555928.361 1025002.447 933772.9484 1296049.374 921352.6101 1178212.115 2510950.864 1161750.788 853926.5553 1157080.265 1579961.031 832989.6179 869448.2251 0 0 0 0 0 0 C17024 Mosesin 4 M+NH4 Unique NA 658.4585 24.5 4 658.4686_27.1 0 854549.765 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5260149.304 0 0 0 0 973867.3079 2321477.401 0 0 0 91192.38062 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127205.5645 4214205.688 132701.1762 782907.704 0 0 0 0 0 0 0 309153.3641 0 0 234428.964 0 0 0 568573.0473 0 0 58944.80813 0 0 0 0 1849033.816 0 0 0 1105893.64 200239.1311 0 401462.8193 359472.3371 0 287884.0514 0 0 0 0 0 0 0 0 0 0 0 0 0 4179258.403 1922299.324 0 0 0 0 1150831.93 487167.3577 73336.52591 1435936.218 1006176.99 0 373081.4176 0 0 0 0 0 0 384831.5976 0 0 0 0 0 680415.1208 1195425.543 0 0 0 0 0 575189.9895 0 0 0 0 0 0 0 0 0 0 802347.1128 0 0 587921.5594 275888.8047 0 5462233.772 0 436805.5896 0 591282.7364 0 0 337645.3419 635279.0773 414574.8767 496558.9747 0 0 475402.1165 0 0 0 0 407391.5097 562503.7491 515876.1441 656298.0679 0 330005.325 251985.7928 0 0 0 0 0 0 0 0 0 0 - - - - - 658.4686 27.1 4 658.5096_26.4 0 0 0 0 0 0 645082.5035 660710.2361 834820.2585 733405.6251 1217091.426 897959.5034 1645639.462 811409.9287 1307760.222 1318728.852 855347.964 692513.8886 1021072.97 665480.7351 1386029.824 1102934.371 821368.1744 1121809.453 0 0 1135729.109 1124239.652 530729.7725 0 1217065.531 1205887.788 576409.1083 994964.2102 1384009.544 0 884704.3172 1408869.492 920584.6846 1102921.912 528553.6354 783800.2503 326662.443 486276.2849 0 0 0 0 0 1813102.523 0 0 144693.3175 241069.6031 1127453.865 954862.9333 461730.1303 517626.8356 419328.6949 810189.0191 844663.1089 626059.0289 869665.1582 798326.4105 602975.2481 848763.1671 1415678.141 1104685.328 987183.9263 650939.1336 953122.1075 861231.346 199366.801 257889.6577 573011.5999 797479.9712 1091292.559 1249857.591 640938.1629 335464.1938 724733.7633 854741.0973 732587.6778 785286.2622 1392216.068 845571.6531 546646.6399 872568.4223 786272.7679 648610.1042 985645.4606 960752.8972 271962.7489 254690.7817 0 0 3416453.695 2709745.954 0 0 316865.8472 302379.1399 859596.5356 671463.2592 752987.8927 694440.3256 848692.452 1091424.381 0 863627.7888 717341.7227 689217.857 631601.4079 700869.4 952850.69 781300.2906 866956.7278 926694.356 669132.1298 655368.5138 420328.9531 378628.7209 935712.2203 2165628.978 723609.4546 661581.3533 870661.7051 670753.1214 993249.409 620835.0682 649905.9552 1048391.598 913445.9329 819900.6438 610852.8683 1689595.319 795261.6729 603335.9507 1047973.236 706792.6439 1202511.496 337021.6006 0 0 1655713.912 2217684.977 0 0 271595.964 361302.2784 752914.921 577358.3688 605292.3153 782057.0225 618442.4665 651424.0543 0 0 905776.1177 761398.0291 814480.725 1895486.265 0 872424.0161 736878.0798 926010.2725 799701.8092 610717.9522 332108.7799 873035.25 734753.2366 1063814.099 640686.1466 479012.4782 759489.834 916511.5856 629223.8014 928024.1892 2746531.849 921386.1686 873449.0285 687603.3164 840296.9848 986579.3649 959379.6148 231910.3201 291953.0812 0 0 939049.172 1155088.347 - - - - - 658.5096 26.4 4 658.5425_25.8 6251657.56 4461894.587 5237591.681 5094246.581 820141.7692 0 0 0 0 0 0 797805.1465 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1000917.306 0 0 0 0 0 0 4015356.2 4376072.213 3690759.574 3787400.323 4801264.547 4837574.909 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329298.8726 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5735154.828 5038161.486 3106083.655 3255078.751 4598147.82 4835143.491 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284955.342 0 5864155.45 6192454.896 4015804.14 4403942.459 4895136.985 5783176.618 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4022060.324 4665983.519 3301034.907 5429574.252 C13861 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol M+ACN+Na Unique InChIKey=YEJYLHKQOBOSCP-OZKTZCCCSA-N 658.5425 25.8 4 658.6237_23.7 0 0 0 0 0 0 174274.1725 175081.783 626808.8595 0 0 510117.3436 1083083.061 610298.1195 287721.0975 85290.71569 60574.26786 1055597.42 0 673418.231 558657.1703 168665.6088 0 237643.019 0 0 1245847.427 1126819.387 694566.6476 0 891208.7766 0 0 1383053.213 218752.7426 0 610466.2066 832926.1221 348907.3581 526898.3246 397727.047 742923.1065 32461.2716 234637.8249 0 0 0 0 0 0 0 0 0 0 92025.15313 863414.2945 0 360867.296 1293779.389 214511.6324 492947.6491 300266.133 313214.2401 478283.3127 126024.7626 1633879.433 414090.3532 76660.46496 257230.4635 0 396400.9593 679852.3134 0 0 181515.5629 486202.4324 306065.5599 76580.13976 621598.6937 426827.9349 150657.2988 139821.7969 779593.1112 221097.7738 1844460.607 561389.9691 907727.0295 48835.65834 40303.86214 137460.341 534724.6279 727333.1689 0 0 0 0 0 0 0 0 120329.3152 0 456454.1548 470908.1597 267937.3824 254667.9379 445575.6675 335456.9316 318013.3093 428828.18 202478.0869 303522.8665 271606.4284 446619.0805 479112.7369 393613.6521 368885.0819 472935.0011 388688.0907 248493.4907 0 0 542193.7034 334670.294 362876.9073 311655.2256 369056.0901 649065.1258 310686.7932 419598.7377 291501.7816 250590.577 714714.898 395179.5607 245671.3298 256887.887 447809.0342 258601.3888 579757.8835 353770.3277 0 0 0 0 0 0 0 0 0 0 473208.3203 228576.1024 157316.2245 260177.1178 477342.929 148913.9985 0 0 1888750.897 300693.061 473907.131 240510.0163 0 575263.3 296245.2634 288751.9295 431880.4059 0 0 417169.0351 1065775.851 742059.7046 349218.0041 433208.5587 424228.931 533668.3373 261564.5574 557215.6299 413203.5226 232653.2287 335134.2999 266438.1887 400695.1713 146966.041 381991.7379 0 0 0 0 0 0 - - - - - 658.6237 23.7 4 658.7025_83 0 0 0 0 107662.4152 0 87293.28353 50358.02107 3329455.896 249505.6068 76202.4553 126213.3628 192097.6174 135632.6753 82703.65006 235728.5319 150962.1077 89586.21386 168414.6936 75468.32774 39861.09733 228720.8363 59827.79503 62479.4575 79231.87121 0 99652.40751 186253.9934 235527.0006 0 2827683.008 66452.86399 638048.0429 121957.3094 150203.1425 0 131957.0071 147141.5004 114615.7193 89157.37018 64144.52798 535277.7297 218809.3282 127703.9405 172734.099 109286.9279 0 0 0 0 0 0 285921.5295 153251.5778 175625.4119 232341.1363 192651.8324 200567.9959 183074.5637 191203.9847 207112.8467 197400.7131 1086976.569 151293.6212 178028.46 336296.0009 163761.0121 184495.6613 216294.0657 196886.5173 147232.0686 147254.7319 144343.0609 138663.8721 112887.206 150747.1023 202308.6082 149892.9577 169770.49 181839.6021 650726.3723 148227.7658 158390.1922 154440.8414 145113.9831 342076.2455 140702.4505 286002.5228 149436.7204 225617.9517 110508.3073 119229.5737 152420.8395 294086.2457 195262.565 0 0 0 2158850.609 0 78641.09502 0 338724.483 44152.86243 241926.1516 67680.80528 275656.5941 269154.2443 55155.23321 0 166752.1757 67342.16884 105067.9911 109758.5365 88158.70076 71422.37345 156530.1267 228820.7227 60088.3245 279445.2135 18925.11044 0 50774.8284 48672.76425 192994.843 56380.55371 94741.89916 342591.9629 0 444494.6919 50206.23728 835846.0884 389875.8153 77456.19884 311565.9731 145211.9824 71558.22564 81372.05542 180490.4771 55019.71237 68287.16994 5467020.13 0 0 0 0 0 3618166.545 63745.19441 63922.71212 158298.9603 68888.64408 74574.25544 72710.91997 94816.55963 76117.14621 163389.8032 0 108509.2048 135235.3495 144311.8135 134315.0919 5596010.552 123305.1502 0 190246.1436 99377.01134 101839.4391 53631.72914 86871.9813 170780.2092 531313.1631 104907.2046 105072.4714 117725.7132 0 164128.4595 162427.0279 105957.2976 129548.5371 22692.96173 121706.5299 313594.7722 169261.58 72169.47893 76286.9771 46887.73747 0 1936825.404 131415.3557 0 - - - - - 658.7025 83 4 658.7117_69.3 0 0 0 0 0 0 640431.7414 492529.1557 349048.4204 246083.7139 0 0 2707631.182 0 0 0 0 478004.4121 488597.2771 0 0 564779.7479 0 507319.5191 0 0 0 0 0 0 0 420599.08 0 434732.6848 0 0 0 405420.6276 246239.3498 276754.0824 351818.6054 0 237908.685 344791.9271 0 0 0 0 0 0 0 0 0 0 0 0 366756.6282 0 1318173.684 0 461006.5349 290841.9705 0 0 0 964038.2812 0 0 626965.9204 897763.3645 0 636154.435 0 870126.7943 0 0 1860731.606 716841.4382 0 0 0 0 0 0 213628.9924 174659.886 0 1134109.188 945789.7261 2043120.018 0 0 0 0 0 0 0 0 0 0 0 0 802154.7774 682189.6781 345050.3652 336735.6784 1254744.152 707314.5334 0 0 605133.4238 296406.5865 1090565.153 408432.8268 0 680187.7704 0 1140801.431 205157.5264 980291.7905 0 0 789514.1754 1052922.195 28740.08003 541614.4929 673153.1548 1227127.657 738588.8345 771041.6606 0 0 916584.5428 0 0 1354429.324 652775.1741 189048.2405 361516.9427 0 0 0 0 0 0 0 0 0 393789.5728 50640.14455 345939.2769 341383.701 273083.7261 0 1225840.565 530637.3995 0 0 710603.4175 867164.4942 707732.9022 151625.5394 0 544648.1403 0 468791.7713 720877.5812 0 0 493354.1975 0 433345.7058 0 153450.1146 622686.1612 0 359689.077 433600.2821 0 797700.1677 900858.6728 810494.1343 63229.11022 155148.909 485180.7908 2296642.76 0 0 0 0 0 - - - - - 658.7117 69.3 4 658.742_23.3 0 0 0 0 0 0 0 205529.0677 198876.3163 242646.7418 218535.5531 117502.8942 304999.3732 677752.7988 254239.4788 235438.0451 438125.154 965901.0638 212724.337 137291.1114 218308.1914 241415.0377 0 192546.3384 0 0 117822.8274 293238.0193 0 0 0 325527.6457 0 406942.8992 212407.6316 0 0 162063.5987 265671.6036 183869.6674 160946.4147 138215.6641 0 244977.4255 0 0 0 0 0 0 0 0 0 0 201613.0122 0 0 0 0 371850.677 0 0 668396.4198 0 0 653654.038 0 0 167321.6163 116593.1062 500025.1159 347212.5319 0 0 100397.9853 322851.1732 0 0 156553.1709 0 0 63990.70536 345425.6237 292340.2747 254007.1741 166629.6503 398426.8463 0 419026.1427 154804.4312 295057.2475 0 0 0 0 0 0 0 0 0 0 0 196050.8566 0 129333.6769 135895.7653 0 543258.4935 307248.1038 182995.4096 146259.0617 311692.7894 177770.5554 280836.1514 0 175553.2098 240271.0729 184657.6885 300353.7441 269860.5903 0 0 193551.2111 290576.4199 249614.0304 315953.2728 261836.416 270622.923 298850.7586 258548.2989 171732.1671 223926.5862 322975.713 362374.69 168065.0363 140430.3994 231223.9459 0 315313.639 785304.8114 0 0 0 0 0 0 0 0 0 0 225316.5641 0 0 168349.3588 192154.9433 102975.6996 0 0 405998.8795 222509.794 249355.6725 94743.47157 0 125962.9314 427500.1981 258690.5165 428244.3774 0 0 333274.3107 215419.3064 270963.7682 196069.6276 270316.9925 531197.4575 517010.9806 293948.1471 680689.8602 417770.0343 179171.7463 145089.2749 442859.1853 292851.033 165042.5296 58145.62552 0 0 0 0 0 0 - - - - - 658.742 23.3 4 658.7909_23.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 135086.1075 0 0 0 161285.2118 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345473.7018 476138.6662 0 0 0 752927.9657 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138487.2913 0 0 0 0 0 0 0 0 0 0 0 0 179173.6756 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133190.9757 0 0 0 0 210460.4835 0 0 0 0 0 0 0 0 0 588921.0575 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 730930.9522 0 153265.7635 0 0 0 0 0 0 0 - - - - - 658.7909 23.7 4 658.8386_65.5 3501910.067 1498071.441 1498503.101 1676458.621 4309650.144 4576980.873 3692978.572 4317213.337 4263223.897 5076282.354 4694322.666 4401027.829 4087507.639 5232998.387 3958339.424 5104938.877 3886719.251 3730798.835 5156278.531 3633737.561 4599426.143 6103333.351 2854964.767 5217292.752 3422350.028 3378518.759 4382508.699 3493608.753 4615867.212 5553325.916 5021434.608 6569025.855 5669695.846 5542741.458 4797088.664 3733744.156 4213331.828 4286795.424 5217098.236 4386335.611 4668349.96 4526575.827 4765367.172 5033930.551 3090486.239 3288016.217 1380622.181 1702735.459 1522198.216 1767483.32 1595701.713 1937572.19 3363046.867 3333168.621 5871826.383 4017942.24 4846603.286 4382765.839 4587786.754 3917830.522 6169391.808 4578321.562 7324838.704 4439501.102 4778928.513 4192918.204 5590278.036 3999569.142 4632446.734 5081813.371 4298683.405 4660358.9 2445190.165 2871089.114 4465387.766 4618106.011 5502698.029 5238646.219 3708408.171 4214842.515 4405742.409 4174249.6 4003308.259 4591140.428 4636937.143 4286489.278 4297704.701 5422835.231 3943460.545 4284607.353 5200069.491 4982839.352 2916966.451 3017267.036 1440768.135 1420456.902 1602246.533 1346542.119 2015286.75 1603128.681 3282292.451 2187075.59 4791565.147 6839106.273 4165044.365 5461160.85 4445567.032 4678167.823 4516452.987 4472505.371 4003091.675 4173700.365 5323619.636 5949826.208 3601903.616 5174784.402 4835146.86 4138608.088 3916631.676 5627355.386 3423280.861 2870868.553 4607626.824 5458660.678 5038686.531 4220143.761 3979867.443 4006687.192 4840158.015 4719585.198 4768152.388 4406362.985 4052514.668 3623461.517 4493162.196 5965244.835 3915611.335 5279549.376 4322699.462 3791583.888 2834855.604 3602190.798 2260484.353 1592327.262 1742035.191 1599298.269 2555870.881 2459403.239 2738782.04 2721450.699 5095968.334 4828127.058 4656100.766 4525098.099 4836895.334 4005920.614 4331195.158 4718108.703 3229390.658 3701420.702 6895285.851 6576105.123 4486206.384 3886658.771 4472516.523 4581146.902 3801651.42 2425152.257 2869362.474 5065381.173 3769452.242 5355895.054 3727040.322 3719447.787 5581567.282 7478245.418 4873855.565 4710217.445 3449282.154 3752805.154 3904289.154 4776129.841 4593854.106 4000058.5 4447456.37 4133554.991 3970672.294 2360349.539 2382244.061 1924111.962 2849554.542 - - - - - 658.8386 65.5 4 658.8847_66.8 0 0 0 0 0 0 0 0 0 7229605.169 0 8025993.548 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10207670.63 0 0 0 0 0 13259881.55 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6561268.649 0 5538685.782 0 0 0 0 9188380.72 5553176.827 0 7518352.134 5398562.254 0 0 0 0 0 0 6599856.153 0 8628122.262 11972474.59 0 0 6644205.364 2981524.761 0 8223004.379 15401559.37 9693785.356 0 0 3899234.186 8756440.331 6680586.45 0 0 0 0 0 0 0 0 0 0 10420495.24 0 0 0 0 0 9767775.615 0 0 7502092.216 0 0 0 0 0 0 0 10961933.2 0 0 0 0 0 0 10146223.69 0 0 0 0 0 5488400.06 11631025.19 8615772.79 0 7359283.679 11895714.6 10290431.92 0 0 0 0 0 0 0 0 0 0 0 1953267.32 0 0 0 13558607.85 1725228.142 0 0 0 0 9488535.014 0 0 0 0 0 0 0 0 0 0 10916106.54 0 0 10588743.66 1900622.763 0 0 0 0 0 2665929.566 0 6655749.975 0 1887090.887 0 0 0 0 0 - - - - - 658.8847 66.8 4 658.9067_67.7 0 0 0 0 0 0 0 0 0 0 0 0 0 343702.2203 0 0 0 0 189556.4256 0 0 0 2227360.939 108427.7375 2075382.446 1190946.595 439391.3373 446061.3886 115485.578 0 0 0 0 414873.6223 0 0 148892.7935 0 0 0 196169.1278 0 210366.736 0 0 0 0 0 0 0 0 0 0 1581686.53 0 265621.9051 0 0 533283.3381 453720.8354 0 0 0 0 0 461598.0183 0 0 0 0 0 0 0 1217600.542 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188323.384 629071.1225 0 0 0 0 0 0 0 3623581.19 2148375.381 0 0 0 102128.7135 0 0 0 0 0 0 0 462220.5228 133596.9943 141742.7169 0 0 0 0 1842687.754 1436116.615 0 0 0 0 0 0 0 0 180927.4012 0 519803.2861 646859.0619 0 0 0 0 0 0 858586.8269 0 0 0 0 0 0 0 0 2113592.988 98513.83466 0 0 0 0 0 0 0 518403.798 0 0 0 0 0 0 1239244.705 0 0 0 0 0 0 0 0 367608.8358 0 0 0 0 0 0 0 0 304754.6798 0 877356.831 0 0 0 0 0 - - - - - 658.9067 67.7 4 658.9363_60.1 0 0 427171.4843 404943.5059 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238444.358 0 0 0 0 1150235.073 0 701537.6934 699568.7597 1485840.286 1149852.417 1160479.611 0 0 0 0 0 0 0 0 0 0 0 0 40431.14588 0 0 0 0 0 0 989031.9102 132043.0685 0 0 0 0 0 0 0 2140090.799 0 0 0 0 0 0 0 0 1121365.119 0 0 0 1174650.274 1208798.571 1366601.775 749278.3201 1029559.491 1774201.023 194372.2111 1363689.073 0 0 0 879810.8373 0 0 0 0 87604.25898 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1332087.937 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 994917.5389 1195449.7 868801.6147 626623.607 779994.68 1466253.958 176578.9329 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1073396.746 0 0 0 0 0 0 0 0 0 0 989238.1135 484086.1362 630150.0073 759592.3768 - - - - - 658.9363 60.1 4 658.9669_26.4 0 0 0 0 0 0 1878289.224 2404172.917 2204591.531 2172989.863 2188445.224 2761055.032 3676260.14 2856470.405 2858065.825 2396445.419 2161092.883 2574695.198 3219009.193 2525970.596 1995996.166 2338867.625 0 2948434.527 0 0 2390998.062 3711183.403 1711531.16 0 3652476.069 2418846.683 0 2586185.998 2533963.264 0 2237905.822 1820982.827 1939645.337 2522992.368 2335843.798 2029176.04 2113135.225 2878999.492 0 0 0 0 0 0 0 0 0 0 6332483.482 1674294.122 0 1258217.622 2724628.005 2424123.583 2475722.645 1756721.482 2631031.28 1574143.427 1542258.188 3933697.922 1867961.973 1913806.153 2434083.252 0 7466325.068 3347239.464 0 0 1549171.705 3973745.946 2262744.77 4386727.361 2384216.4 1100839.782 4019455.668 2033715.348 4969117.193 3444323.158 3872124.724 3884515.273 3045080.274 964619.4849 2487269.853 1778380.688 947531.4204 3274542.855 0 0 0 0 0 0 0 0 0 0 2599396.777 4415214.059 0 0 3486437.357 6113603.727 8478136.518 4317531.288 2374819.464 1016736.38 3108992.276 2127960.945 3890043.545 1810849.28 970104.5978 2621611.753 2251294.575 2647655.941 0 0 2970191.085 2023315.17 3470905.595 2434258.767 1145059.612 2189396.629 3713341.529 3203610.19 1482827.129 832957.1463 5563479.127 5086825.941 2062173.637 3270694.402 624503.6169 2225037.503 3262160.786 2816383.923 0 0 0 0 0 0 0 0 0 0 3114058.448 736257.4362 460057.6341 1549675.802 2461236.428 320194.1656 0 0 4102158.979 1130422.701 1895156.469 1696239.341 0 2607987.262 5119542.682 3467174.492 4928417.934 0 0 3414134.352 1937431.987 5075073.81 2834485.891 1955888.786 2544502.328 5415030.311 2121482.659 7301105.197 2541494.841 2448018.629 2424015.819 6128205.4 1700352.245 2365511.227 0 0 0 0 0 0 0 - - - - - 658.9669 26.4 4 659.0272_23.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24919.13512 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263477.7625 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368161.4442 0 0 0 0 452880.1445 0 0 0 0 0 0 0 662972.4182 0 0 0 0 293659.5511 0 214658.1015 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 495524.6334 0 657313.652 0 0 0 0 0 0 0 0 226227.0956 0 304575.053 0 0 0 0 0 0 0 0 0 0 0 0 1195616.761 0 0 0 0 0 0 0 0 1265219.405 0 0 0 0 0 0 0 0 0 0 741973.367 621673.3548 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 563365.2646 0 0 279959.461 0 0 0 0 0 486859.3532 0 0 0 0 0 0 0 0 - - - - - 659.0272 23.5 4 659.1202_23.8 0 0 0 0 0 0 0 0 0 499605.085 0 0 0 1464124.429 1060611.228 31470.72428 628454.7206 0 500257.6248 0 358166.5553 303782.2463 0 0 0 0 0 1821434.333 0 2774931.845 1141054.012 0 0 388473.7897 0 0 272353.6102 0 686013.9498 314624.8473 244280.4787 690595.6492 0 240991.6781 0 0 0 0 0 0 0 0 0 0 463329.2871 845519.9308 0 0 1810063.268 0 2167376.299 799593.3886 294016.1772 0 0 605013.0412 0 624763.5134 301562.9312 0 541019.5851 357376.7485 0 0 0 391435.4962 183125.1815 3412765.383 864894.0576 0 640975.8427 427937.9352 285759.9268 736681.5424 1365803.214 862536.7549 924643.5225 1841801.487 325061.2432 0 389156.7022 321018.1933 0 0 0 0 0 0 0 0 0 0 231028.9459 0 0 0 0 0 1468054.338 0 302668.5756 0 919708.0176 266149.9568 622976.3276 0 0 0 1113910.636 0 0 0 0 385867.2992 0 2076371.415 0 521521.9846 1083875.135 591124.7045 0 401145.045 628685.7636 394325.8254 0 1277626.644 0 0 874360.3297 0 0 0 0 0 0 0 0 0 0 0 247797.0072 231686.2886 234161.2905 428427.2561 209307.3186 1873786.036 0 0 602891.6885 2495577.449 0 2759326.208 0 673656.0552 695641.7262 0 996371.2207 0 0 730550.2434 291072.2983 742279.914 0 895785.9321 409077.4477 942173.4707 409799.1705 940846.6238 0 310235.7006 673054.725 413664.7566 0 221719.6349 229654.6649 0 0 0 0 0 0 C00128;C12393;C13511;C18485 CMP-N-acetylneuraminate;CMP-N-acetyl-beta-neuraminate;Prekinamycin;Ferric gluconate;Ferlixit;Ferrulecit;Pyriftalid M+2Na-H;2M+Na;M+NH4;2M+Na Multiple InChIKey=TXCIAUNLDRJGJZ-BILDWYJOSA-N;NA;NA;NA 659.1202 23.8 4;4;4;4 659.1688_23.6 0 0 0 0 0 0 0 0 1571002.997 0 0 182632.7927 358719.4854 692547.5001 0 192221.5471 380213.0958 758393.0965 839110.8891 605425.9594 0 0 0 0 0 0 0 0 0 0 0 170962.1284 0 137026.1457 0 0 95979.34202 93122.10618 0 211991.6244 95143.58587 120868.6824 0 0 0 0 0 0 0 0 0 0 0 0 282018.8649 0 0 350281.1454 1052164.824 101473.8016 168948.8055 147703.0463 316612.6273 0 840318.3219 708256.1851 611802.9334 0 78645.7193 202099.4724 135862.3974 296528.5685 0 0 165179.5795 0 381353.4777 0 357110.2294 0 240436.8412 0 844173.2264 248803.0991 249815.0719 1538812.028 0 0 281706.8102 707500.6179 612376.0136 467729.2105 0 0 0 0 0 0 0 0 0 0 0 202684.5995 0 0 0 1498648.099 0 824500.4915 1126074.19 0 0 445025.81 0 531494.7939 1322635.016 0 256550.4629 957730.3994 0 0 590631.3973 668864.2558 0 0 605122.5226 599176.0467 0 0 0 450717.4901 74866.36488 501255.0959 189791.8892 57123.64803 107136.1636 0 219987.7781 493684.994 0 0 0 0 0 0 0 0 0 0 0 496133.1238 0 346623.8796 0 197189.343 0 0 0 0 432331.8922 0 0 601354.3645 408165.4499 873257.2404 0 0 0 699106.4656 0 622850.7389 0 0 196273.4477 0 0 408885.3592 1166844.068 530419.3689 0 0 839888.5078 293755.1786 255535.9521 0 0 0 0 0 0 C12398;C14286;C20073 8-O-Methyltetrangulol;Phenolphthalein;33-Bis(4-hydroxyphenyl)phthalide;Xestoquinone;()-Xestoquinone;XQN 2M+Na;2M+Na;2M+Na Multiple NA;NA;NA 659.1688 23.6 4;4;4 659.2587_45.6 0 1733690.245 928094.3696 542793.2737 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1110833.863 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 862500.8628 887166.7965 765651.42 751890.8642 1114463.274 1140163.498 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3044592.253 0 0 1467706.475 1349492.961 1182277.664 1237082.701 1635252.685 1670006.27 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 647669.9589 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219428.9787 0 0 1618942.577 1536643.164 1247882.765 1255012.565 1708098.24 2263916.909 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1661203.173 1645857.227 1387785.622 1313650.714 C08871;C10722;C12165;C12166;C12178 Labriformin;Melicopicine;3-O-Acetylhamayne;1-O-Acetyllycorine;3-Epimacronine M+ACN+H;2M+H;2M+H;2M+H;2M+H Multiple NA;NA;NA;NA;NA 659.2587 45.6 4;4;4;4;4 659.2855_24.7 1801833.742 199780.6157 0 0 906426.9958 1160130.728 2483437.894 3081598.849 2043283.554 2611296.291 2944799.789 2739323.96 2808346.595 2994689.655 2443734.274 3041132.355 3162171.116 3039124.524 2569342.545 2697462.278 3610787.177 2477740.601 4553500.14 1958365.87 1065132.252 1172620.247 2829985.178 2327511.294 3263675.373 223494.5076 2619249.359 3199298.619 3544317.851 3265187.523 3204524.398 624988.5838 2588900.692 3746074.297 4370718.072 3371050.172 1599471.975 1548121.64 653608.9605 1246831 1155537.365 1099556.005 0 0 313745.5182 338753.0092 0 0 1129798.722 1407909.837 2376644.026 3654148.854 2722987.932 1406666.098 1317797.638 2619895.766 2273378.481 2129566.219 885999.3081 2788301.837 1635291.791 1709736.649 2169757.508 3973687.859 3010954.113 2813541.738 1361084.762 1793663.298 1732158.121 1620136.937 1962318.218 2762265.922 1963538.5 4920116.84 2812276.581 1767694.695 2486545.397 3294648.542 1960300.393 2518439.481 1383192.113 1977239.52 1413813.902 4029590.854 2836631.23 3432009.575 2872015.331 2422753.148 1675335.708 1498551.352 0 0 1229192.051 0 0 0 1721620.045 1317236.799 2172572.813 1277331.913 5115511.974 3700298.351 1674145.889 1369014.634 1145278.881 2075119.841 3293934.732 2009662.176 3268288.059 2184824.916 1993234.369 2577634.295 2619380.381 2347116.894 3025130.584 1994060.359 1968290.24 1837215.242 3159096.785 1677708.178 2211192.244 2208088.467 3586215.006 1316356.951 2426471.968 1501257.123 2364270.6 3618585.417 1144586.108 1151928.742 2189858.067 3228820.714 2719454.31 2085324.842 3116827.843 2011044.863 1304825.504 1038638.024 0 0 704023.7475 0 0 0 2020000.694 2236707.764 1211060.815 1857095.219 2000904.954 2909308.394 1814649.524 2099900.266 0 0 2394845.301 3256512.351 2405709.464 2369955.174 1914049.619 2413496.78 1205630.232 3757898.471 1427372.097 2036833.65 2318295.429 1634876.61 2684722.558 1480338.639 1938993.217 1635809.609 2020218.077 2755654.448 1909759.424 1736418.055 0 2040270.804 1310564.854 1805709.327 2156266.482 3553890.079 5230580.241 2313267.13 2003067.292 0 0 0 5073735.009 C01737;C09981;C15652 Neomycin B;Fradiomycin B;Framycetin;Zearalenone;Neomycin C M+2Na-H;2M+Na;M+2Na-H Multiple InChIKey=PGBHMTALBVVCIT-VCIWKGPPSA-N;InChIKey=MBMQEIFVQACCCH-XVNBXDOJNA-N;NA 659.2855 24.7 4;4;4 659.3416_65.5 1008600.795 0 0 0 1371729.545 1228183.438 1716478.397 1718783.637 1488150.731 2179162.923 2046336.32 1414269.464 1917333.066 1493721.402 2061469.081 1766272.72 1885061.855 1565757.909 1930785.322 1581734.347 1614669.62 2062210.233 1549908.453 1694288.65 1690008.048 1377512.994 1729937.697 1581778.957 1989122.652 5048228.866 2058281.816 2082771.129 1581162.439 1785963.917 2009383.996 3257800.124 2063013.995 2299677.173 1898405.13 1819727.019 1845843.814 1742807.676 1775400.352 1774712.615 1918769.39 1263186.619 0 1482121.634 0 0 0 0 0 1834723.629 2072787.321 2152802.388 3139598.9 2820977.233 1868826.507 3113287.39 1649646.306 1948072.63 2580467.286 2485935.76 2039894.896 2687109.152 1441981.78 1449631.611 3724832.361 1968391.553 2265664.989 2443347.036 1319759.82 1224447.732 2056363.817 2154115.824 1868914.175 1340099.868 1258906.035 1868593.078 1430625.597 2254715.987 1644614.37 1451035.357 1907050.312 1226006.745 2260053.705 1574943.079 1638101.055 1368542.875 1142525.62 2156312.279 650938.0266 777629.4736 0 1678172.755 0 0 0 0 988362.5399 922309.3017 2049537.044 1851055.453 1785768.354 2488929.803 2266832.506 3091315.118 2160831.078 0 2558679.727 2998021.084 2664078.401 2262767.437 1066486.762 2026749.895 1626088.803 1804433.525 1525952.138 1962072.281 695840.9689 930944.2838 1468822.714 2542040.665 2392482.481 2180865.754 2015796.3 1740815.167 1768949.384 1562172.434 1397675.748 1897744.081 2936039.646 1724855.963 2195174.576 2646096.759 1679241.888 1292217.716 1432750.506 1489293.698 1753888.497 616523.4777 1280324.193 0 0 0 0 2367237.462 1103418.158 879939.4464 2921308.92 931683.3867 1455592.869 1504922.328 1657701.078 2237484.671 2779325.454 4364239.677 1541299.115 1426333.325 2559658.284 2112404.135 2420050.709 1506333.991 1028229.244 1467278.33 1853659.402 916582.7127 1328554.153 1946856.797 3208834.994 1535712.956 1722628.71 1357086.224 1780603.367 2495397.634 1883705.347 1517223.665 2511257.592 1467265.293 1577438.104 1783689 1842336.895 1330938.909 2208933.827 1932616.575 1327309.887 0 0 0 823720.8943 - - - - - 659.3416 65.5 4 659.447_25.1 0 2183402.826 0 0 0 0 0 0 0 0 0 0 181047.4845 0 0 229531.1862 0 413818.9265 0 155634.7046 0 0 0 207608.6145 0 0 102966.3426 219227.4443 0 0 0 0 0 236981.5663 0 0 594536.8528 0 217412.2871 0 0 0 0 250484.7381 0 0 0 0 0 3725201.558 0 0 0 0 329663.5773 273760.4049 0 147645.02 0 350499.2104 0 230093.3796 584556.1862 52666.04001 0 1281079.184 0 0 334910.7423 0 0 1070283.729 0 0 571480.4595 0 0 0 0 88319.63063 0 663306.467 230921.5855 0 124885.1783 0 0 38471.97692 0 0 0 0 0 0 0 0 2714733.943 2627298.558 0 0 0 0 0 0 144559.2622 505409.4888 136906.0905 146664.1497 392862.7535 150381.4045 0 0 612507.7178 243638.1137 0 117381.4804 0 0 0 563133.6154 1201618.83 1538811.097 135509.7317 185765.3818 114504.3762 0 64022.10301 0 0 0 0 402890.9559 227307.4555 1010264.595 0 0 0 0 67951.65105 0 54528.34892 0 0 0 3373385.49 2173594.143 0 0 0 0 126678.7996 0 0 0 0 0 0 0 0 0 0 0 0 500921.3622 376318.9073 125894.1795 145721.4117 0 0 55124.42737 0 0 0 557144.4927 0 0 0 0 0 0 140008.7635 140601.0659 0 256510.5503 0 0 0 0 0 1753087.889 0 C17985;C17986 Istamycin Y0;Istamycin X0;Sannamycin G 2M+Na;2M+Na Multiple NA;NA 659.447 25.1 4;4 659.4586_26 0 4226282.773 0 0 0 0 1149794.625 1998247.978 2089710.23 1435492.976 1890021.19 1585598.954 3409661.522 1750855.701 2255581.559 1827380.963 1599190.197 1928243.077 2827247.017 2506402.879 1765377.407 1600601.232 360583.8725 2576652.484 0 0 1460339.608 4079483.363 999243.173 64792001.41 4025317.199 1810466.462 1108622.548 1435360.438 3801232.645 37457893.42 2248463.307 2161125.92 1334634.543 1744075.911 1748302.879 1798368.231 1063061.267 3140112.635 0 0 0 0 0 14301629.57 0 0 0 0 11114534.56 3323166.237 0 3743326.185 7093181.89 5154429.876 10102988.26 4002028.556 6627562.132 0 2337138.227 8294704.268 7685356.208 2098703.774 5647124.078 0 13214960.1 11782136.19 0 0 0 6946911.651 5846588.741 0 2047228.703 0 6957329.97 1734392.282 8676080.704 6881141.063 2673880.735 3330099.694 6438669.096 0 3308813.023 2846160.507 4977926.728 8071971.476 0 0 0 0 14741172.21 15007285.1 0 0 0 0 2124870.677 2546915.441 0 1575698.834 4863528.686 15293869.56 18418737.38 5204210.692 3504617.703 3575436.742 2385460.288 2681582.885 7679494.407 6751973.689 13465638.15 12596290.1 7560678.242 2117885.166 0 0 0 5026993.513 6094089.83 0 361130.286 6333386.723 5985186.664 3663152.061 3447881.251 1057810.061 6754848.369 9397369.324 3109649.231 5075816.226 0 5711116.921 2188391.821 4880157.208 0 0 0 0 14478858.56 4278776.886 3528186.388 0 0 0 3171943.259 1308124.575 1813630.106 1370029.158 2395546.885 1783686.798 44890876.96 58827165.56 3185394.261 1703820.796 3008895.751 2008837.815 0 1977060.547 4053451.582 2002788.662 2833907.042 0 0 2138407.466 2046526.345 3188953.903 2361121.416 2081204.314 2512264.571 3344431.154 2263559.155 4206809.595 2862193.953 2491089.823 2683622.658 2836586.211 2054809.119 1675476.354 1261661.834 0 0 0 0 3282868.814 0 - - - - - 659.4586 26 4 659.5711_54.7 0 0 0 0 548834.231 648494.9765 1264515.652 946156.4002 452391.9727 520625.5324 1284696.721 675868.7438 2210529.885 565804.1451 845557.8673 682144.3084 1981691.998 875920.9675 1580657.095 653583.7717 1986357.492 1803101.071 0 3452498.089 563554.9424 673046.8103 687341.9494 1314700.031 833290.0054 785440.6453 1349889.83 1712656.79 1202155.94 361650.173 4227366.999 0 712085.0377 502408.9528 853727.3886 1298602.535 356663.3044 1013685.148 891377.8848 952030.351 605063.575 514213.6525 0 0 0 0 0 0 627577.1544 753226.8354 3013065.669 316416.6547 274228.4196 170124.7561 2082034.483 2117518.883 2990353.544 1021518.81 2196511.594 1595493.338 1039105.822 880104.3571 630612.1072 495244.1354 1601037.166 347874.4602 706928.5549 552490.4994 537857.4299 469331.6216 1464704.392 814898.0132 1751855.141 767509.0236 600963.8539 426243.0025 726510.0762 1408656.1 794840.1912 1040306.334 697867.6176 849290.2408 2013880.54 881092.8274 622386.6482 896053.5977 622054.3113 2809506.665 1103554.282 811719.0966 0 0 0 0 0 0 762627.868 506555.7392 748903.2986 1493550.514 781086.8272 606873.3696 514703.186 2963171.62 878253.638 111616.6315 2419205.541 287798.9653 2075064.852 1624464.574 3145486.649 739970.9038 466710.642 355399.3289 914293.5351 1242083.972 1024251.756 639876.473 717127.7929 632372.8203 1645709.117 839282.8127 625480.5404 704293.8164 967964.8767 685108.3557 715180.7514 1105544.488 2489902.909 1282596.903 1245132.014 2140928.14 783069.5983 1382388.294 529743.3539 739267.781 529495.4523 592031.0378 0 0 0 0 0 0 494314.8851 466912.6107 902828.093 773116.5935 379152.6748 1076474.342 1606476.06 873424.3722 0 1555922.362 2557086.161 425520.8753 426059.0794 2668373.783 2758520.558 313508.6003 1226844.227 595965.2907 297869.9285 468140.8692 946613.8752 1084376.331 582046.9497 722399.9926 577859.7703 1151059.331 2405865.241 929137.1405 996591.8872 2162566.259 1215593.36 1284778.529 763663.9044 614929.7752 1449670.312 1360777.745 791618.7991 1134030.459 467824.1938 933851.4716 0 0 0 C10768;C13845 (-)-Jamine;Homoormosanine;13-Di-(octadec-9Z-enoyl)-1-cyano-2-methylene-propane-13-diol 2M+H;M+NH4 Multiple NA;NA 659.5711 54.7 4;4 659.623_23.9 0 0 0 0 0 0 0 0 0 0 0 0 600612.3799 688148.727 0 0 0 0 0 0 0 0 0 0 0 0 0 166119.5439 0 0 0 0 0 470289.653 163377.6165 0 0 1965757.337 267270.3746 0 292534.9199 0 0 0 0 0 0 0 0 0 0 0 0 0 1735978.534 0 0 0 0 795474.9489 0 0 131842.5668 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180000.4759 0 346688.2769 0 256928.046 894472.5398 0 4348890.813 0 0 0 0 0 0 352776.1644 0 1203258.018 0 0 0 308548.1545 0 1149015.073 0 0 0 0 0 152951.8109 0 1329934.911 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 408706.1699 0 0 0 0 0 669697.7535 0 0 0 0 0 0 0 0 0 0 375388.3683 0 740445.6142 1517136.838 0 364999.7113 0 0 213668.6792 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 659.623 23.9 4 659.6634_23.8 0 0 0 0 0 0 0 85096.3671 0 0 0 0 349559.5926 0 1479993.876 0 0 0 0 0 0 0 0 186443.9496 0 0 0 1007917.869 0 0 0 0 0 1121409.139 536752.851 0 0 78463.80365 0 65978.92941 206346.6309 0 0 0 0 0 0 0 0 0 0 0 0 0 228711.3364 356923.4847 0 0 238652.8163 0 715926.204 263906.2373 190437.1746 0 0 1054875.898 0 0 0 0 294526.1024 1052466.187 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227571.0926 685157.0292 0 477461.2497 231408.2842 0 0 0 0 0 0 0 0 0 0 115978.338 222839.9753 0 0 0 0 1673741.779 0 1011289.016 0 515231.9094 834255.2138 0 112912.573 0 359034.5785 1211682.837 0 0 0 71868.73626 0 199634.2663 0 0 259578.8266 0 0 0 0 0 0 0 0 0 0 364647.1552 348606.6095 0 0 0 0 0 0 0 0 0 0 0 1067439.041 192875.3213 396155.6703 0 0 0 0 0 0 0 37701.41575 0 192552.4186 1389406.303 469783.5336 0 0 0 0 0 354669.2361 0 560818.8781 1045651.183 0 0 484560.8716 0 420374.3797 0 428393.802 190758.9634 0 0 0 0 0 0 0 0 - - - - - 659.6634 23.8 4 659.7925_24.3 0 0 0 0 0 0 0 0 0 0 0 0 271348.0293 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376582.0982 0 337037.6431 0 2333253.887 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342102.5333 0 0 0 525292.6618 0 0 0 0 0 0 0 0 0 305923.9004 0 0 0 0 0 0 0 0 0 0 0 0 610989.3647 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5446134.478 0 0 0 508021.7639 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282134.72 0 0 0 351000.1374 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345208.9729 0 0 0 0 0 0 0 0 274271.8162 0 0 0 0 0 0 0 0 0 0 0 0 0 445725.4151 0 0 689036.6216 0 0 0 0 0 286639.6854 295759.6331 0 0 0 0 0 0 0 - - - - - 659.7925 24.3 4 659.8413_65.7 5900771.548 2564517.675 2859388.653 2887133.314 5605325.9 5915358.942 6242125.296 6406763.047 10665627.4 7536015.501 5017872.923 6654205.111 8044413.338 8117147.113 6098412.308 7437302.296 3842546.029 7380706.311 9343870.807 4673960.562 3978160.783 7643355.54 1968164.351 9063188.106 4520081.499 3936892.231 5261311.214 10562413.83 7026051.75 6696786.432 6413550.937 6038171.899 5851886.805 8893721.191 8334279.114 4359728.31 3840420.964 5904582.31 4226915.131 9404385.214 7226794.271 6980313.384 7395197.199 7379826.121 4255926.49 4359190.496 1716653.043 1337173.24 2000520.432 3024758.466 2618876.71 2675092.842 3806277.401 3607741.464 13564108.76 5651337.432 5412688.468 5829285.241 7807211.61 4327827.708 6040109.639 5688004.786 7248779.324 5999465.434 5845114.894 8685979.366 6448782.704 4746583.269 5446969.303 5091905.108 11508699.89 7677566.417 3865828.544 3498740.896 5836246.188 5888246.961 8768392.746 5743100.899 5789655.634 5924010.67 10076659.91 7333507.292 11201716.99 6109265.1 5687380.709 6198345.298 6016852.512 6215531.728 5585015.799 5198133.587 11149955.01 5251677.808 4368854.572 4134710.143 2412979.986 2301072.786 2365797.68 2622823.664 2661813.093 2640068.072 3497418.411 3237371.216 6291781.776 5524328.097 9593191.577 5288021.489 8284620.35 11731702.94 8884600.917 4035361.997 8094301.773 5037967.421 10223294.19 5517591.885 5237894.366 9113757.727 6363780.703 6212188.873 7294441.913 7548229.432 3367940.77 3360200.304 7267101.423 5527837.399 7589962.176 6555015.582 4741284.058 6623192.518 11354332.41 5161547.199 6692988.203 5265264.271 7116855.365 6770266.085 6509127.859 5818870.286 5365155.234 7859005.597 8611528.419 4469906.202 4017795.486 4310369.466 2435853.19 2559803.607 2610083.693 2634881.15 2823644.127 3536705.281 4616984.535 3718796.855 8763546.401 7841722.131 6038541.893 5422130.12 8819568.269 6080629.407 6313238.763 5836576.107 6023728.106 5991036.759 7519674.191 7704507.686 6553639.828 9038966.237 6596147.329 6370983.125 6213331.056 3886453.798 3302666.462 6917441.077 9248844.513 4058816.372 2161600.346 5686556.537 9100289.405 10186452.24 6983621.54 12064968.92 6759130.206 5004319.437 6575559.072 7012323.358 5590732.374 5933486.95 6590149.826 4234235.858 4377607.359 2856250.035 2734243.287 2408120.037 4013308.919 - - - - - 659.8413 65.7 4 659.9542_26.8 0 0 0 0 0 0 598946.5161 963245.8815 1090260.015 847478.5635 956731.3029 1245481.22 1629067.945 1193221.683 2747456.728 1075194.141 1188113.6 1207372.092 1566681.416 1280420.375 935165.7124 1439290.864 0 1698329.752 0 0 1083361.873 2350927.733 805717.2933 0 1803449.037 905017.3868 0 1310462.091 1321210.446 0 1388103.419 789154.8924 830975.612 1007464.302 1192966.165 1049020.072 1034524.684 999755.8748 0 0 0 0 0 0 2633275.52 0 0 0 1825410.53 876484.6886 0 917897.5783 1322919.914 1091742.175 1805599.691 971583.7954 1316786.623 723802.8761 1145764.798 1579584.389 1188870.677 614714.6885 1439537.181 734185.5024 2915561.841 1336268.644 0 0 743893.6311 1186796.597 1269492.535 962252.1207 1276054.554 302727.0753 1322268.181 809547.544 1465679.445 1309861.64 1473552.097 1192670.628 1024567.692 745264.1259 985638.6397 725397.6414 959690.716 1376427.389 0 0 0 0 0 0 0 0 0 0 1008904.59 1575905.758 616190.6676 547239.3403 1640426.084 1934366.58 2211122.777 1140974.676 1076361.695 585908.9233 1297696.969 1518809.786 1193691.952 1204395.525 1219443.209 1212187.511 1300895.915 1265137.919 0 0 1045227.482 1016283.258 1087704.033 873855.8796 887292.9886 970413.9118 1527890.83 1124639.644 791723.8457 1270827.875 1912588.387 2247388.454 533834.2549 1090497.773 1230637.811 940090.9639 1317044.357 1581614.501 0 0 0 0 0 0 0 0 0 0 1417331.964 784402.84 788451.6462 941417.9914 1183070.807 674978.3059 0 0 1293087.266 859827.0837 1141641.475 1019813.69 0 715377.8884 1675813.614 1065052.477 1535617.077 0 0 1343498.735 1029964.616 1738054.159 1101014.643 1218997.205 1107299.907 2342766.156 1102969.796 2322077.576 1093436.074 1536957.176 1283982.763 1605785.537 1146503.27 968957.9415 593135.9446 0 0 0 0 0 0 - - - - - 659.9542 26.8 4 659.9816_25.1 0 0 0 0 0 0 0 0 0 712298.6213 596690.9237 0 0 0 0 0 675542.546 0 873480.0814 0 0 592857.4715 0 0 0 0 772960.7458 1739148.194 282384.6335 0 0 0 0 0 625111.008 0 758665.6308 322685.0282 427804.8129 910810.9733 0 0 806267.9212 0 0 0 0 0 0 0 0 0 0 0 1165128.184 0 0 0 0 2627125.518 0 471224.1136 0 0 0 1727450.465 596830.8015 0 1138723.27 0 1985546.755 958190.2964 0 0 145461.0588 836200.8791 2016288.339 400955.9775 294065.0674 744234.8283 0 284341.376 1699638.845 502433.4833 0 996410.1584 0 149651.4463 0 662396.4661 897914.9862 1786826.626 0 0 0 0 0 0 0 0 0 0 1475354.804 0 633754.7243 0 951758.5457 0 3203690.414 0 376323.8407 949756.4116 0 0 1216041.532 703706.9353 0 1572737.014 0 0 0 0 0 720420.6022 0 671424.6651 698808.3203 852559.0009 0 1415797.974 335383.2152 574264.099 0 1828444.114 0 0 432883.731 0 1257879.527 0 0 0 0 0 0 0 0 0 0 0 996198.0163 635138.5589 479345.2736 0 713227.6896 0 0 0 0 0 0 0 0 1423404.028 664840.8696 1002285.074 1312536.476 0 0 0 1027492.455 2436640.62 622359.9426 728860.8901 1374365.414 0 0 3082807.414 0 1543769.351 1112353.097 2530481.879 0 369848.014 0 0 0 0 0 0 0 - - - - - 659.9816 25.1 4 660.0646_24.8 0 0 0 0 0 0 419936.3717 233554.0255 341514.3932 481580.3224 250659.276 226768.0724 271233.9099 281649.4783 503985.5893 384005.8505 172173.6663 194524.6983 305122.6283 270885.7517 362647.2012 0 757775.7839 216596.4785 0 0 145526.0453 823888.9189 503070.0255 0 683352.02 402383.3951 0 380584.2729 462682.0241 0 363532.1033 279425.5188 263389.7998 483586.683 466637.3784 0 275346.5288 300346.1679 0 0 0 0 504087.1354 0 0 0 1060949.991 280778.8146 308062.096 185472.7354 858280.3863 179462.9269 309967.0299 1397887.526 222517.1903 166078.8306 323696.2782 164063.0492 315587.9926 369500.6141 412463.6776 376973.7262 243219.271 155353.9001 1182556.68 277141.2295 374608.1009 2275995.209 182977.2016 462911.2899 765383.4796 267279.3256 346314.2896 375545.319 494718.6427 241654.2106 467735.7931 351289.6685 306074.1731 539855.8411 373584.6681 186541.035 253870.01 236693.6406 263948.6236 260678.9172 0 0 0 0 154413.163 0 0 0 146736.7422 1581486.669 207317.3398 239363.4111 133663.1855 127513.1256 794530.103 501478.0179 548800.7052 836593.419 443662.7223 283120.3422 586224.8121 396090.6987 287814.4688 608065.7536 255027.452 439157.3637 383718.5327 164824.7486 815290.3517 997394.1412 339802.1465 203220.2429 806521.9075 290603.0799 345935.9607 185222.4709 462343.5204 119820.7829 117606.4223 392495.8061 696646.8881 454379.2388 422807.8247 55697.91471 243018.6954 110979.233 0 0 0 1213811.338 0 0 0 0 0 0 163428.4487 397364.5984 98428.02479 707309.732 107406.8921 824824.6259 94904.12168 330634.3443 0 0 315863.2384 292643.6457 0 895713.4636 0 305438.1537 1134087.464 119152.7319 193573.4086 1310206.095 372868.8426 719717.6499 168663.8539 823879.6908 329065.8768 599084.5269 96586.90351 314673.0472 629768.7478 1257464.13 579502.0178 119518.5376 537018.1066 518251.2913 406749.7066 410368.4622 0 673916.1681 0 0 0 0 0 C20784 ADP-5-ethyl-4-methylthiazole-2-carboxylate;Adenosine diphospho-5-beta-ethyl-4-methylthiazole-2-carboxylic acid M+ACN+Na Unique NA 660.0646 24.8 4 660.1263_24.2 0 0 0 0 0 0 262956.7312 289792.425 462625.3488 715386.408 418022.4315 371453.5348 919183.731 854703.1715 326500.8129 620592.6149 540667.1544 563674.6121 613768.0063 535749.9767 241400.5021 596034.3664 0 578015.1171 0 0 202719.8936 1174435.031 234629.3895 2197969.998 545928.787 408527.1817 0 467337.1611 795792.144 1436474.681 385835.945 320994.2872 279481.6578 617908.3025 365151.4042 449158.0181 321811.2906 556289.6325 0 0 0 0 0 0 0 0 0 0 277201.5541 495529.3419 0 363485.2371 600362.1142 880686.6354 663466.0482 205712.8731 815898.6986 207000.3534 488762.2399 963934.5657 670599.7421 491211.4454 1020589.265 376763.9869 1627852.1 681235.0854 0 0 206322.6223 305146.3026 716502.1603 212643.7814 347328.7405 203330.0254 427218.41 416639.2156 822041.6662 753750.2239 513655.6903 599448.8826 1033322.536 300028.6324 507977.2272 384129.005 417763.5856 731828.7206 0 0 0 0 0 0 0 0 0 0 420938.9782 1097773.328 469508.4817 524703.5907 478630.6455 783011.9293 1354732.365 580049.1596 321826.2607 124519.9741 373892.8803 699220.8574 517688.9391 1022921.182 477376.9928 1080060.446 1057588.198 178554.1245 0 0 354450.2478 983072.4366 1196234.77 198515.3059 465910.3427 421635.9295 819843.955 600546.0855 475033.0438 466612.1302 686217.3677 658702.0288 296838.1093 468497.7142 327771.5729 918502.0689 434779.1319 590588.3324 0 0 0 0 0 0 0 0 0 0 327675.5384 347635.7014 205269.9626 388329.7181 447051.822 230160.9091 1271700.502 1996941.424 401135.992 325104.0569 529527.753 542790.6429 0 477593.9586 495734.3482 541026.0647 520845.5982 0 0 411551.5433 452337.6716 854557.5613 487112.1675 591648.0737 440774.129 613569.7023 498253.5016 735307.6773 812042.4569 513123.5077 789660.7478 1071258.397 513664.9477 280287.1159 237292.8157 0 0 0 0 0 0 - - - - - 660.1263 24.2 4 660.1524_95 0 0 0 0 0 0 0 0 0 0 1633407.477 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319535.0064 312742.8693 0 0 1340806.642 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304224.892 305984.6357 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 425557.7433 0 0 0 0 0 0 287907.9129 289803.6366 0 0 0 0 0 0 0 0 0 271463.5732 475442.5627 0 0 0 0 0 0 0 284836.962 272006.1557 0 0 0 4544363.259 0 298749.0657 0 0 351902.8165 0 0 0 0 0 0 0 0 0 377949.5412 0 0 0 0 0 0 0 235214.7804 223200.8475 306072.9616 0 1365859.153 0 245871.862 312254.5586 0 0 0 0 316304.7854 371883.0271 0 0 0 0 243130.44 225642.4409 215153.5221 326657.1875 297273.7547 0 0 272587.5595 675667.5989 348063.2857 0 0 300525.6707 323618.4779 1441381.771 0 283170.0304 285069.9457 351394.4322 407706.5378 317935.5943 0 0 0 0 C12637 Quercetin 3-O-beta-D-xylosyl-(1-2)-beta-D-glucoside M+ACN+Na Unique NA 660.1524 95 4 660.2648_25.5 0 0 0 0 0 0 327243.0858 124334.2131 567121.4165 179515.5297 322292.6791 160135.9351 340540.028 253368.255 376705.7802 336322.7521 254813.0193 1208610.154 543760.6079 371927.7557 257339.9372 418528.5026 0 580432.1493 0 0 377827.2775 577980.8767 169795.0078 0 541675.7992 92371.94628 0 390656.5574 339847.8634 0 794404.7041 398502.9823 184781.2941 370178.1793 0 0 157848.9324 214061.4992 0 0 162289.0882 554790.2193 1166091.616 570900.4954 828345.8006 2100997.118 154811.7689 0 371329.8124 280725.8531 0 339023.4801 291615.3034 457210.7913 296362.128 307591.3578 451545.049 0 347465.6929 504039.8297 465274.2486 303793.4854 345574.4373 222741.5247 404268.9323 373106.6618 0 0 207051.2565 281682.3712 453610.5505 318254.2885 318070.6425 283065.104 401898.7298 0 441118.9551 407877.1976 462367.0937 303963.8337 292916.8743 170284.459 338294.8572 0 337212.9279 276336.9204 0 0 549375.8561 1056362.582 323093.5092 45322.09592 1480029.218 1207630.656 0 0 241837.6867 507400.7845 0 179589.4051 392026.5478 910611.4773 765271.268 930145.4801 195036.9632 206636.7647 213922.3049 0 392161.3533 511719.3943 104763.6193 495902.208 389188.1417 255316.3105 0 0 327675.9758 277445.9244 757947.7986 330276.9018 77672.77409 585889.5129 220065.8632 307691.4132 46928.40811 411778.2205 370713.9812 521101.1852 107506.1154 259708.3628 0 260804.2016 630977.3842 352314.4711 0 0 1003096.309 1410055.466 220508.6922 655337.6286 928945.2329 1277242.298 0 0 267994.1366 278606.3914 67638.8709 79689.04955 634403.3496 195370.7646 0 0 286708.3928 65624.09386 226374.9202 0 0 216458.1763 593658.4325 357986.4422 295505.1034 0 0 416054.5935 663408.3621 740382.3858 244095.4174 273961.0997 485988.5228 581164.4897 298818.3012 1413679.103 157833.0149 420571.6066 223892.3268 735710.6366 391115.6143 103287.5165 0 0 0 1247279.204 1082602.649 848049.8902 119891.7888 C00832;C17588;C17712 Paromomycin;Paromomycin I;Aminosidin;Catenulin;Hydroxymycin;Monomycin A;Zygomycin A1;Neomycin E;6-Deamino-6-hydroxyneomycin C;6-Hydroxyneomycin C;Neomycin Y2;Paromomycin II;Neomycin F M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=UOZODPSAJZTQNH-LSWIJEOBSA-N;NA;NA 660.2648 25.5 4;4;4 660.2915_24.3 0 0 0 0 184073.8989 385036.2759 753946.7413 1132447.235 1252573.108 1138917.195 1000298.621 753693.8198 1674492.615 1119706.417 1422136.752 1289588.059 1034022.661 1492961.34 907046.684 753426.8276 1469200.085 787525.8529 1335689.658 692906.475 255613.046 173956.8041 908510.5097 1254091.106 1306343.024 0 876630.4397 1181026.925 1116745.23 877383.4587 1160150.172 0 981696.6367 1318696.428 1464817.051 947672.4208 837453.5198 635769.6657 414568.9951 752846.1752 293508.1218 258758.7939 0 0 0 0 0 0 237356.1612 318862.7984 1274825.287 1003470.393 626145.7731 439472.1857 576632.9041 1124720.493 1041270.779 996143.6525 934881.8678 656002.9941 910218.1901 1138678.821 1303949.248 1023697.657 1332893.139 1237441.574 702547.2267 1207808.812 340979.9564 306211.4407 422497.9003 953066.3886 910120.1987 1808578.914 1313646.626 543489.6215 850674.186 1427908.768 1229634.927 1183006.941 774499.2851 789040.9553 979059.6503 1074604.181 1129130.943 1444160.262 979328.4984 881087.5291 281123.9712 407772.3916 0 0 907894.4542 474115.2228 0 0 369956.6551 265037.1943 594586.11 643362.6708 988415.1329 1204920.548 639580.5492 953334.6483 1420420.881 1042365.528 1275986.449 653921.8085 1593067.411 918879.3968 1298957.282 722848.6705 970988.4062 916420.7584 1689684.877 785122.2065 506896.669 195627.9412 1151694.737 922432.0934 1056346.889 758405.1622 1886426.621 1022081.162 820261.3441 583755.6523 763874.2561 1079987.643 943457.0028 567445.7267 786592.1227 1087253.833 885009.0794 1025749.968 1045524.411 861693.1117 277401.4083 402994.2594 0 0 737658.1564 416167.1068 0 0 422937.5521 563960.1834 674415.0588 712512.244 780513.0741 681289.2968 866364.6239 749852.4725 0 0 643256.1711 1131804.274 1163496.721 1372698.981 0 514654.6048 422191.1368 1212113.051 707798.1912 494730.0587 424543.0952 650438.5437 903061.0134 1846113.624 889565.1266 823603.255 937086.7684 937621.544 666980.097 1875927.261 992453.6776 1065391.147 1138056.566 967005.4146 924350.6765 1255432.711 2012495.321 232898.0156 538491.6485 0 0 0 1213939.559 C17909 Cannabisin E M+NH4 Unique NA 660.2915 24.3 4 660.3177_23 0 0 0 0 0 0 165368.6798 77237.25504 0 0 0 0 105811.664 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 101307.8409 0 0 0 0 0 0 0 0 0 0 0 0 57489.93654 0 0 99498.03776 0 0 0 0 0 0 641658.8029 0 350345.3914 0 0 3797964.011 43595.77949 0 0 1096491.479 0 0 0 0 0 0 0 0 0 276938.5449 1282927.543 184334.6825 0 0 0 0 18691.44441 0 0 0 0 0 0 0 0 0 0 0 280678.9039 0 0 194023.1739 0 305463.2969 0 0 0 148594.9703 176715.3705 242250.5046 0 0 0 0 0 0 0 0 254198.4465 0 0 0 0 3440273.729 668474.7183 0 0 126325.4543 439476.721 0 0 0 0 229128.4789 240987.0235 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1220940.767 916717.7897 0 0 0 0 0 0 0 492346.1932 0 0 0 0 0 0 0 0 1589220.453 0 0 0 0 0 0 0 0 0 C08780;C08987 Salannin;Tubeimoside I M+ACN+Na;M+2H Multiple NA;NA 660.3177 23 4;4 660.3411_65.4 2256059.999 39479.89721 4494241.043 860239.9423 552643.72 464001.1696 717456.0619 708192.6122 503757.4702 604070.7169 493938.828 3204080.08 519240.7 683334.3291 537664.1189 569071.6952 601496.7712 730358.9889 633063.6299 476814.7431 1870424.802 756962.6671 382757.3004 2343815.019 377343.4676 481636.6532 674842.2154 255393.2548 572578.3784 1978382.187 651266.667 763369.9836 722764.6483 517273.8636 735623.7815 1816048.433 1218164.431 644707.8381 625594.3135 617926.8656 910955.8197 680994.539 656240.7959 755654.8569 477275.9908 491201.7151 0 255842.1413 792626.0126 0 0 2125793.341 683792.4697 453186.5312 648151.8331 571938.0958 604779.0293 672228.7607 1028266.075 606430.5425 2207412.219 903474.3717 4006817.013 639339.0013 651219.3 627946.443 666818.685 1872019.729 656155.9195 634313.8198 922192.387 575105.2925 434136.0836 460625.4827 600417.4138 1562628.378 699646.8925 527689.281 849106.1104 1311764.587 641552.5328 1114947.274 1240846.652 724910.7073 2347877.586 669647.9954 557168.7527 749160.0842 666583.3853 654094.5796 630818.606 558577.1748 492341.6004 378487.6982 698009.6635 0 400059.0474 0 0 744321.6151 258155.2667 235421.9673 1128335.145 2602403.779 774485.2136 535150.0348 1112759.346 934010.3084 587933.9435 333668.8917 587987.4522 502927.7859 813394.6123 456953.8102 545029.3108 638969.2655 560638.3138 636686.5477 454677.7809 578356.8481 241299.0819 891605.1696 581842.0776 1872235.054 677735.8152 655375.4043 2040862.354 571525.8937 785784.1415 1991404.105 625260.5368 443212.1163 2016904.805 484335.9137 563184.7529 536573.7474 606671.5312 540425.8935 645495.4116 441372.7559 2327238.816 292362.1137 0 1846131.186 0 0 0 0 310210.3046 403709.041 1636403.173 875714.9946 322812.8374 720112.5896 442527.4584 555758.407 684009.3575 1724660.351 362722.319 414333.4299 388220.7176 436168.5369 1124581.47 380119.6674 3489039.556 2002176.026 1978542.821 345683.7135 402444.3371 404487.2165 365141.8111 934395.7698 3864298.699 1304270.566 1761369.13 486712.5223 719296.9888 632155.4882 346518.0269 366913.2731 693372.0771 283716.9336 1327828.583 1177580.687 444658.3377 354490.1118 1786844.602 399743.8184 67842.50584 0 1523045.114 C13660 Piperazine citrate M+NH4 Unique NA 660.3411 65.4 4 660.4869_26.4 0 2188439.772 0 0 0 0 4654573.394 6073063.569 6913210.556 5709133.308 6496115.103 7833506.432 10290598.76 6898036.137 7193797.116 7961825.534 18909930.72 6572547.336 9514357.405 6582598.599 6552901.785 6829818.843 0 9445687.139 0 0 8602367.348 13127476.51 4827147.715 0 10486173.49 7412067.307 0 8140034.712 7870066.844 0 7516917.031 5504640.61 6229398.058 9353653.807 6732011.477 6018510.31 5597501.008 5773012.645 0 0 0 0 0 0 0 0 0 0 9594039.414 3933441.418 0 5896870.258 7904825.524 4952388.739 5764452.445 6732810.053 7582235.976 6037129.401 5233719.038 15057675.35 15206243.69 5094116.305 9361443.251 3422527.746 18524340.24 9060451.477 0 0 5811342.156 9518989.96 8492485.967 4923521.604 6467917.069 4003695.792 10432849.14 5163492.811 15341991.35 6088393.049 7896389.391 6831798.262 5462970.489 7519993.937 5342933.636 4764020.537 4446083.74 7587043.802 0 0 0 0 0 0 0 0 0 0 6244101.317 8861835.928 6190339.985 3509986.422 8985561.285 15268391.46 21950705.29 7506976.188 6070884.093 5450759.958 6138403.73 10493902.86 14873080.35 5830723.01 6588239.634 8873128.079 6616727.099 6656466.468 0 0 6404408.298 7328219.666 6875828.49 4866852.35 4827444.403 5990032.03 8318661.953 5149661.261 4992525.578 5684939.437 14492582.18 11652941.77 4785238.88 4410156.39 5172622.57 5736860.497 7435849.109 8108669.673 0 0 0 0 0 0 0 0 0 0 6206322.572 11052608.55 4487752.331 4596883.37 6412879.99 3907935.259 0 0 8308567.363 5000033.009 6713839.646 5660258.928 0 7188454.818 9260691.215 7922635.914 8824519.992 0 0 7048254.797 5589038.361 10039434.82 8165550.991 7216476.743 6344429.938 9072080.521 7183058.68 14348656.49 7354677.944 7993969.032 6845321.712 8544023.186 20709479.56 5631385.732 4343872.465 0 0 0 0 0 0 C20213 Annonacin M+ACN+Na Unique NA 660.4869 26.4 4 660.5344_55.6 7247670.929 3740671.675 5133403.108 5224201.022 12411131.5 12125534.2 8701557.327 11055351.1 11013491.78 15530271.49 12937442.34 11863251.38 11099676.5 11708427.47 9683576.789 12717679.49 10574413.46 8919708.132 12712224.95 10333584.39 10185753.77 15147600.85 6313765.005 10358106.91 11459026.98 10481256.29 9233275.73 17850757.29 11736032.4 12046831.44 13157054.04 10729128.27 12569389.36 11836284.38 14867679.31 10760342.92 9972938.365 11852135.84 8830482.864 10139791.13 11788935.66 16015325.7 14588445.33 12872055.26 11000946.22 11775587.4 4417080.716 4528075.474 3729256.117 3090673.233 3944790.734 5240787.929 6864099.223 6982678.046 12550186.78 10225653.36 10667235.69 10194830.47 11477571.29 10808018.56 12398788.56 13159123 14498529.57 11635706.45 10956237.39 8508710.03 8995874.649 11989150.45 10445191.41 12009050.29 15552140.6 13570999.08 5758552.527 6123571.14 13280618.61 16120843.08 11590313.24 9666952.71 14116227.72 13218216.05 11692140.14 11792971.6 13713299.31 12915886.09 11964906.66 12484778.17 13091962.63 11606601.5 10817333.59 15678425.03 10422674.97 12517319 10111232.45 9945722.399 4782083.027 4027335.538 3714342.315 6048986.032 6427174.407 7349718.359 7584074.916 7294089.902 11248817.25 12057782.91 8105467.006 10427873.53 11171736.78 13659123.98 12410984.83 14141116.4 12233480.94 9714501.288 12819186.86 12343956.63 12644744.68 11564843.22 10383166.02 10970605.99 11283609.24 11110337.71 7115578.913 7272486.675 10548150.96 11402229.91 11352189.68 10816398.6 10150418.83 11059989 13533474.95 11218768.51 11804361.61 15907338.13 11170505.7 12100968.5 12159679.89 10419890.44 10420971.73 21366196.17 11384564.89 10344464.61 9129435.556 9867863.46 5804189.91 6976004.93 6147074.329 4210758.596 5154883.362 5595707.944 6425825.798 6232044.376 13865777.13 7652548.968 9322271.544 9187731.094 11209962.03 11763232.96 12420792.72 15143952.24 10776908.08 11612791.6 14437217.36 15346314.87 12507401.9 12177716.93 16263027.33 11364894.73 12599611.11 6369676.053 6339539.467 13809627 12635440.12 12598373 8900764.637 11108769.41 14186528.91 18375170.14 14208312.82 12439297.14 0 11989715.36 12651569.94 10570362.21 15099196.94 11485202.76 12745780.27 9147094.23 9196676.557 5503432.409 4474662.4 3532445.973 9408302.126 - - - - - 660.5344 55.6 4 660.5562_26.3 7556466.766 4509501.917 0 5131441.809 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4600941.601 4803980.15 4328654.165 2191189.896 5780165.599 6216880.08 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7081909.964 6884550.419 3665189.222 4132862.702 5639385.092 6770919.232 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5766166.731 8312175.423 4821160.202 3854164.261 7059289.67 6364786.686 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4392454.546 4233228.312 3925191.067 8400355.312 - - - - - 660.5562 26.3 4 660.6025_23.3 0 0 0 0 0 0 223483.1521 180499.2181 127690.953 59965.78934 148812.3672 404749.5991 135486.172 94820.05122 170038.4126 0 259709.1061 107501.9536 159689.7671 0 185502.3085 60345.31883 0 84572.27256 0 0 76406.88685 1253167.006 64136.6562 0 232503.0582 0 0 110883.3567 91155.25585 0 148222.2239 115479.4085 0 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226402.3594 176154.1486 212147.0743 210985.1686 189214.4439 711019.8453 243435.9164 213300.6594 0 0 734256.374 283129.5068 188588.6195 187355.9891 222547.9626 228094.6012 0 233332.1907 176316.9937 258034.7214 269291.4379 612263.4097 212819.8504 246090.3707 253564.4057 257433.6606 237897.7965 176951.7329 136923.9338 161706.6984 0 0 0 0 0 0 116583.9827 56127.53165 159881.2417 134643.6158 458447.9849 183114.7351 208582.4365 252039.3556 104287.5849 0 242823.441 178616.399 551437.156 290452.9279 139513.1162 143033.6317 153299.33 272427.3418 187599.1429 1033702.121 123991.5352 50244.10005 112906.9024 215983.0249 321685.67 950284.8112 389244.2819 166916.3402 0 2128479.518 223691.5841 161110.5462 392527.4999 167249.8465 1481544.498 205838.0388 130651.8583 128203.5667 215399.5824 177362.3331 0 96134.86651 0 0 0 2119277.198 0 0 0 0 52084.02329 0 25207.69641 45750.0276 0 683755.043 89272.57502 0 522314.2469 859305.4229 56513.31488 730133.7953 0 0 0 1258943.591 485497.6514 0 0 192563.6445 0 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116005.4206 133129.7154 93949.74484 275989.5961 381568.9914 116397.5713 158004.391 1668167.301 3428216.366 0 0 0 0 0 36091.00117 519971.3489 943783.7769 194521.542 35558.78889 126082.9925 122072.3853 206053.5084 0 362966.4143 80382.07294 47161.35283 268021.0457 547756.486 54288.33295 514924.8923 227112.1378 1669252.992 165931.4679 0 25793.64951 513167.5202 449464.6725 410260.3988 928945.2867 1389885.037 339281.602 124930.7413 143702.0976 292107.5911 123096.4684 260812.3323 113002.2945 888519.0048 91097.33626 216269.547 190782.1886 46228.45803 53840.37535 0 87816.65621 0 0 0 0 0 0 0 0 0 613781.1758 0 173139.6604 717673.2811 0 282179.3388 489884.3136 41110.14025 0 193600.2653 0 0 0 0 0 0 0 0 0 1390325.896 0 0 0 1067009.691 0 1044451.279 1302606.611 0 0 0 60375.57937 279801.1351 287550.2274 0 0 354991.7965 0 0 0 0 - - - - - 660.7046 23.6 4 660.7436_23.4 0 0 0 0 0 0 102880.1718 172382.2716 0 152287.9074 340127.9452 57598.47438 364587.4622 0 281990.6796 299017.6653 41857.62734 598188.3965 614876.006 340912.195 205642.4905 361683.1781 0 325549.8978 0 0 121539.4597 705018.7685 205733.8312 0 472433.4415 371480.4824 0 62746.13163 571126.3494 0 330522.0491 132507.1269 517457.9888 253248.8176 402605.5407 81597.21552 0 0 0 0 0 0 0 0 0 0 0 0 384003.4428 704727.9899 0 46812.50359 611277.9395 235472.3412 0 0 0 0 224585.0529 448663.495 0 372944.2916 207901.4796 112186.0095 246680.5723 215169.9902 0 0 0 235227.6719 181994.2701 289949.6437 188044.1395 247458.9079 682131.2452 0 662877.9014 445283.1956 362743.9594 433864.222 431277.6119 204896.1086 424968.2149 385063.0986 166373.572 145352.3192 0 0 0 0 0 0 0 0 0 0 200806.8566 255432.8294 134223.029 242281.8444 224373.3618 608465.2082 382352.5353 0 50226.66262 139202.7317 351100.909 173019.5005 202470.426 174051.5669 367806.6535 305815.7657 560242.1345 1053481.113 0 0 315683.6338 282411.8966 359676.7726 591592.9845 202857.8876 266605.2797 499757.2461 444710.6207 222777.3973 225016.569 426187.0559 422315.2348 240780.911 204596.9229 123473.677 252498.3929 157350.015 308369.0294 0 0 0 0 0 0 0 0 0 0 323473.5224 191634.5022 175061.6783 128224.5007 238114.7331 205886.4162 0 0 358587.2069 198994.2145 192218.6285 139718.4865 0 325275.8297 320679.2828 232794.4003 203841.7995 0 0 119260.0995 0 353538.3956 241915.3366 221192.411 407771.8297 0 361362.7088 502717.5529 0 276367.3837 243004.6816 494492.3002 0 209990.5465 0 0 0 0 0 0 0 - - - - - 660.7436 23.4 4 660.7829_24.4 0 916933.678 0 0 0 0 0 0 0 374094.7332 0 0 267952.1311 183650.2297 0 0 0 0 319166.3898 0 369249.2693 0 0 3051741.841 0 0 221251.1147 252741.7608 0 1389043.113 199310.5954 0 0 0 805040.6507 1599816.227 112468.2897 0 0 0 0 175119.3892 0 0 0 0 0 0 0 0 0 0 0 0 0 379511.8128 0 0 0 0 0 0 0 0 0 149438.8224 0 0 3098614.581 0 0 0 0 0 0 0 0 0 0 0 0 0 1234105.368 0 0 0 0 0 0 230708.2002 25667.64315 0 0 0 0 0 0 0 0 0 0 0 0 0 1452148.09 0 624304.3594 611144.4084 0 0 0 0 0 485513.3752 1374564.158 0 0 1144587.414 0 0 0 0 0 0 0 0 679427.5031 0 526022.7083 0 0 614424.7986 278439.0352 376390.8453 0 0 479446.7034 124292.0328 0 0 0 0 0 0 0 0 0 0 0 0 248924.9983 0 979424.8999 259052.9147 237623.4745 0 2556618.024 3068795.457 0 0 588344.6832 0 0 0 0 0 0 0 0 0 0 760673.5359 1114738.678 0 0 0 0 370393.7631 0 730948.8806 0 324736.9639 0 0 0 0 0 0 0 0 0 C06509 Adenosyl cobinamide phosphate;Adenosylcobinamide phosphate M+2H Unique InChIKey=QYLVQAVCDRLDAQ-VUCSARQQSA-M 660.7829 24.4 4 660.7947_23.8 0 0 0 0 0 0 333964.2267 856192.9268 883479.7886 383565.96 843211.8205 633852.6128 721896.7928 1078502.203 873418.4915 564104.0818 1007401.118 557110.9479 714223.9646 789891.2742 537798.4627 721152.7454 0 787910.2801 0 0 777253.2896 1393271.252 341444.565 2641491.985 808642.2356 589086.4755 0 1038061.962 1056791.283 3867003.756 685321.7256 539173.2276 444931.7852 833755.3288 547954.8657 441685.3697 444714.5223 872102.1001 0 0 62395.76928 0 0 0 0 0 0 0 988467.7644 527582.0507 0 354984.9763 650777.4987 455092.5772 1163214.906 1219104.998 1628242.701 615337.1653 973645.2246 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681606.5251 1030979.377 2018736.265 648220.2057 1080879.913 850415.9506 1067141.576 718477.1088 1370445.796 787255.5287 854006.9611 693390.7869 1116945.85 922924.7707 542275.2672 496198.0577 190458.6883 192921.1194 193329.2809 185258.9784 181090.8709 0 - - - - - 660.7947 23.8 4 660.8377_65.4 0 2578250.523 744431.7784 498888.2243 0 0 819269.3203 643095.5097 577165.6731 527386.3417 471899.9217 545061.4186 537821.946 524292.639 573518.4487 566749.7444 673164.205 539438.2407 606867.1864 1157383.941 762798.8297 695056.81 473771.4209 467022.6815 0 0 528265.0898 676450.6131 585133.7225 2167603.591 558112.4343 576023.3294 2524013.216 683374.9864 602522.0561 0 861284.8815 476508.9369 499479.6504 511766.7889 658900.5343 761802.8958 617057.4241 565059.0874 554808.8101 1233583.586 1021194.473 863273.277 2447498.761 752303.5167 0 2152958.707 2592247.242 433346.0798 690206.4621 642694.8162 671236.7053 1314543.831 919921.4561 933419.3611 1799099.463 729802.2702 798710.1643 556245.1564 746043.755 876751.9526 499577.3107 353519.8493 665782.348 478059.9129 615547.2411 720342.9776 0 612623.6864 561092.8908 756194.5189 756258.374 727381.4646 556641.4076 581270.6449 610531.1219 827353.959 448763.1348 536478.5238 633774.7924 545361.809 561046.9677 599679.2646 1113695.249 553132.4421 566704.2615 553744.3133 2030359.662 0 0 0 0 0 0 321612.8016 684923.0617 1562075.51 633284.1663 606140.1297 660097.0331 695386.0445 647302.7237 582394.9022 676202.3196 0 620813.4672 675465.467 804565.4954 778326.0561 735725.7537 608481.3555 672709.9191 1248883.284 509141.9642 625899.4419 0 343757.4356 475075.4011 2114330.863 762960.142 746987.6833 928446.0014 1622465.384 646956.0754 719768.0537 597682.7035 553451.3903 539727.6459 518530.6253 514216.06 719762.2942 775007.5198 903300.502 460901.6978 548555.8382 1157668.709 1114845.767 0 1056480.887 865196.9082 1954566.645 1209013.917 607778.7687 1201201.337 341362.957 609245.5752 477756.1852 555523.5995 894599.2223 598638.7212 493052.9245 983292.9216 717337.6782 653115.8251 1345223.757 610775.309 608576.4477 0 516694.729 1483915.931 897157.9681 649430.9794 0 0 536413.4629 640512.3763 581639.3477 426560.5927 1385520.932 575127.2662 742829.5468 628782.419 742846.6271 554549.1245 545775.554 1755409.68 605410.3031 725879.1667 530481.5116 464962.7558 995524.4998 405998.3327 2023932.659 816236.9948 1906108.092 0 - - - - - 660.8377 65.4 4 660.8628_23.6 0 0 0 0 0 0 0 0 0 252218.7791 0 0 735235.7471 0 0 265732.6052 0 0 110061.5488 0 962073.4527 122557.5148 0 125479.083 0 0 107680.4582 604662.9876 0 0 0 252702.6127 0 488459.8495 313299.0323 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 51160.69823 0 0 0 0 0 0 180490.5279 438485.754 977154.8326 437781.6791 834527.9391 134010.375 211391.8365 0 0 0 0 139933.6106 0 220741.082 147156.4117 572547.838 831302.0778 0 0 290289.3861 162742.1502 150097.67 0 0 199257.5305 0 118187.2159 0 0 0 0 0 0 0 0 0 0 0 156710.57 112417.9179 176483.0283 189379.8671 185429.3841 191344.7558 149452.1434 0 0 0 0 120453.3882 238064.4479 474681.635 0 834965.5553 188214.7156 0 0 0 622436.8895 0 282732.1218 0 284553.5613 403255.232 0 0 1070994.369 208813.7457 67456.05731 387058.0693 0 660567.1923 240087.4782 131753.7342 112441.2739 369082.3694 0 0 0 0 0 0 0 0 0 0 0 184803.3369 107628.4368 178640.8592 371185.0393 138076.2841 0 0 469953.4422 146005.1625 177345.72 0 0 96999.9931 0 293299.473 209554.383 0 0 1541367.768 172776.3542 307362.4508 0 0 316962.1796 286112.5071 410147.4457 436387.9019 768314.5712 810547.4305 178936.2657 259266.8978 0 178914.831 543337.5694 0 0 0 0 0 0 - - - - - 660.8628 23.6 4 660.8901_67.1 4859769.876 0 0 0 2350453.958 3640948.805 0 3241419.409 714825.4418 1203458.193 643212.0952 0 360242.2073 1172968.712 1764089.484 1815632.265 1374376.912 0 920602.2776 1244929.564 291104.8022 1342953.3 819262.4278 697533.3581 1282407.875 2193185.276 725050.2018 1402107.275 0 0 1660720.875 1278251.069 0 803693.3145 986076.9734 734748.8956 0 617522.4475 661301.8552 0 1691224.391 1343459.093 1159279.038 790857.5876 0 1821741.546 0 0 0 0 0 0 0 0 1041382.952 1664231.802 0 0 2665857.761 0 1982201.676 0 2937661.598 1624045.529 1243450.37 513498.1461 771564.4765 1337648.632 0 945909.4266 1041920.274 2916545.206 2411250.592 2018376.113 876407.9726 0 1858477.467 1584041.66 495722.0023 1198183.601 1360703.288 1256275.079 1510557.773 0 1748520.168 715736.5189 655598.7909 273359.919 1853337.384 1051353.215 1010357.445 2477344.665 0 2168428.613 0 0 0 0 0 0 954758.871 1962672.73 1019504.532 1836705.504 1283067.355 1168189.129 1093763.067 1440711.946 603317.9397 0 2099225.129 694024.4691 1648287.072 1820918.68 1301237.594 1360948.714 1135545.054 1091573.784 2810826.087 0 978001.6865 1418994.125 731975.783 1003918.283 0 685256.9445 931192.8489 775611.1683 999799.9451 1035328.353 768987.1997 922836.4513 0 2848608.211 2194613.269 799369.6594 2494253.224 1285603.124 764297.4823 1303638.26 2047971.213 1897950.972 0 0 0 0 0 0 0 1111912.251 936325.9858 601585.4151 1190351.752 882833.5958 1017881.365 1256173.82 0 0 2469007.441 0 1693088.847 1287711.839 469490.3518 370202.2624 2128418.403 1224947.114 2111816.191 1863154.723 959131.1931 2639713.142 1636564.406 2330568.758 0 0 1470609.194 685665.5526 2294245.853 936909.8786 636155.3408 0 1154912.346 1160289.652 2002003.432 775390.0841 1122966.181 1008931.039 1762355.161 0 0 0 5006652.905 - - - - - 660.8901 67.1 4 660.903_68.6 0 0 0 0 2749316.658 0 0 0 0 0 991940.573 0 769512.3494 0 0 324144.5325 0 0 1208212.485 177095.1555 306586.0536 381989.5104 0 332816.7536 0 0 439641.3936 0 0 0 0 676430.4394 0 0 194434.2733 892869.653 0 319411.5842 298764.6559 0 0 0 225757.4894 0 2185282.247 0 0 0 0 0 0 0 0 0 2412175.069 726940.4151 2488814.91 1136546.251 0 837536.0611 0 0 0 573123.5811 409893.4081 0 494148.5649 536240.5882 0 356536.4984 0 0 0 0 493336.912 0 0 363118.0365 0 1107017.644 276836.0412 244645.9544 0 0 307373.3839 543612.5607 0 334184.884 342254.7711 0 0 0 2645948.893 0 0 0 0 0 0 0 0 0 0 963455.0505 507674.1868 0 429853.0511 0 2105342.583 0 0 363005.8329 1281393.041 322211.3082 289228.8888 426710.0373 0 574383.2662 832914.1663 0 0 0 491746.6404 0 0 0 300596.7154 0 1055107.156 1275745.016 830802.7788 328639.4621 0 0 724795.9157 310409.4124 724819.8407 230037.4085 568991.5805 0 0 0 0 0 0 0 0 0 0 0 0 0 387727.8317 237219.5125 202025.5403 281592.0198 0 0 0 1663307.236 0 0 0 0 0 751645.0335 616137.9444 0 0 244432.6807 458924.1209 362465.8617 0 0 267138.862 1607257.224 0 2040590.451 1653994.065 0 232271.5099 434478.0835 0 460008.2666 0 0 1587587.321 0 0 0 0 - - - - - 660.903 68.6 4 660.9336_60.1 0 706932.1333 0 2355121.571 0 0 0 0 0 0 0 0 0 0 0 507738.8454 0 0 0 0 0 0 1276028.023 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1111376.225 0 0 0 0 0 0 0 1280897.76 618316.2898 669596.64 1410473.741 2575303.072 2308535.306 972112.6661 941436.8224 0 0 0 0 0 0 0 768090.8275 0 0 0 0 0 0 0 0 127530.5313 0 897278.4434 198419.289 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2453656.361 1916207.219 993682.3795 1167443.126 1785274.132 1745075.077 186295.5383 1613240.222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 121124.0151 220351.4494 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1419161.993 1621144.059 1500475.051 1127094.045 1060444.337 964283.2519 1254551.188 2138204.098 79874.04639 0 943161.9802 0 1554669.556 0 0 0 0 0 0 0 0 0 0 0 0 0 652078.2749 127504.3305 0 0 0 179737.0664 0 0 0 0 0 0 0 0 0 0 0 0 0 0 858614.9425 822660.1616 1133135.967 0 - - - - - 660.9336 60.1 4 660.9723_25.9 0 0 0 0 0 0 2412396.961 3642697.724 4128993.506 3070386.959 4663262.368 4379906.16 9402482.51 4998393.439 8155981.59 5623963.099 5082543.66 6777835.601 5910940.88 4069937.481 3501200.989 4067008.011 0 7387325.533 0 0 3412159.032 7202349.312 3264016.941 0 8686189.821 4047519.419 0 3540480.262 5556387.671 0 4184170.848 3227916.121 3073466.167 4879487.429 4094449.846 3285096.066 3658282.388 3190543.688 0 0 0 0 0 0 0 0 0 0 6261727.415 4695397.146 0 4596038.239 6592358.484 4099502.641 4119735.677 3852491.574 4763073.346 2118934.564 3951554.409 6123922.557 5728770.629 3365651.429 4853185.717 3378687.888 14578398.38 4654061.424 0 0 3496310.106 5024565.094 4910852.157 3285776.26 4324576.848 3477490.127 4806438.14 3481155.388 6559212.987 4229160.376 5269011.308 4524176.911 3795141.762 3354242.869 3762036.052 3494402.049 3595673.655 4441677.873 0 0 0 0 0 0 0 0 0 0 4203859.344 5593986.243 2682544.533 1718030.729 8971755.465 8730178.036 10760520.49 5173960.049 3585383.787 2842842.009 7337599.681 5108775.903 5769174.456 4068476.288 3897261.069 6339781.557 5012104.788 4660168.629 0 0 3885912.275 4380974.813 4872907.362 3966252.959 3155102.404 3860582.394 5186943.406 4119046.801 3752991.587 3646000.198 8054288.159 7749584.013 3042169.842 3091135.022 3331594.292 3640410.569 4655194.397 5123866.576 0 0 0 0 0 0 0 0 0 0 4980431.3 2912596.932 2273068 2577690.798 4656918.655 2377224.436 0 0 5921092.373 2858417.127 4311146.635 3282729.913 0 3256398.333 6661870.67 4755906.966 6380024.332 0 0 4891182.419 6235564.193 9186391.55 6062532.796 4964404.414 4240891.426 6139674.314 4285723.683 11073631.32 4565717.817 5852747.049 4857228.602 7721372.819 3678847.378 2867411.13 1566610.637 0 0 0 0 0 0 - - - - - 660.9723 25.9 4 661.0304_23.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228826.7515 0 0 739794.1728 0 0 0 0 0 0 0 0 0 0 144495.9045 0 0 0 0 0 0 310660.8065 167919.3203 0 0 217756.219 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157761.3093 0 0 0 1247730.581 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 720340.5591 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2847226.171 0 0 0 0 0 0 0 0 451645.523 552878.1869 0 0 0 0 0 0 0 0 0 0 0 0 C00113 PQQ;Pyrrolo-quinoline quinone;Pyrroloquinoline-quinone;Pyrroloquinoline quinone;45-Dioxo-45-dihydro-1H-pyrrolo23-fquinoline-279-tricarboxylate;Methoxatin 2M+H Unique InChIKey=MMXZSJMASHPLLR-UHFFFAOYSA-N 661.0304 23.6 4 661.0616_23.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219224.7835 0 0 0 0 0 0 0 0 0 0 0 0 623650.947 0 0 0 0 188993.4576 0 0 276978.6454 0 0 0 0 358974.9812 0 0 0 0 0 0 276556.9227 258093.3245 0 0 0 0 0 0 307753.0406 0 243813.839 651886.8896 0 0 0 0 0 231106.3175 0 0 0 0 0 0 0 0 0 0 0 0 2117545.969 0 0 265931.8522 0 0 0 0 0 0 0 0 0 0 0 0 0 0 117772.1508 0 0 0 0 0 0 0 771925.6471 746441.3543 0 151690.1578 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140705.3524 0 1069657.638 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 661.0616 23.6 4 661.1126_87.1 0 0 0 0 893030.9263 989661.6478 0 0 0 0 786659.2071 35656.65565 291405.8295 73397.01296 0 98636.51356 1114889.858 0 0 0 795942.4565 0 912854.8002 113946.8878 934889.4263 742207.6491 0 0 0 0 79237.60065 2400781.438 293527.133 0 0 0 0 73324.43535 0 0 0 384746.3661 0 0 914296.4844 1111541.101 0 0 0 0 0 0 0 0 0 0 2722844.754 0 0 214014.4148 121571.2295 0 183183.641 0 0 0 0 0 738021.9305 197401.7595 0 142902.2195 0 0 0 1703646.341 687244.0251 0 0 3014278.908 0 510927.6649 0 170628.5248 0 0 0 0 0 179660.245 0 253284.7344 260448.7187 289099.8555 0 0 0 0 0 0 0 0 0 0 224292.8912 0 0 0 5305064.595 0 0 0 0 1688680.311 0 0 0 0 0 0 0 0 229611.6867 0 221782.4401 1272147.128 180988.568 0 262256.718 0 1103039.534 0 1233954.572 0 214740.9226 153059.9307 0 199103.7822 0 193925.2879 282315.7244 270647.2853 0 0 0 0 0 0 0 0 2239842.174 0 0 0 210353.4762 0 0 291184.5746 0 62405.55664 0 238108.7562 553595.3799 0 0 0 391277.912 0 0 0 0 0 0 0 194959.3842 305327.5084 153587.2075 0 688661.0799 119109.0285 0 239083.0168 0 0 494145.0026 0 161253.6514 0 0 0 0 C03034;C06017 dTDP-D-galacturonate;dTDP-D-glucuronate M+2ACN+H;M+2ACN+H Multiple NA;NA 661.1126 87.1 4;4 661.1256_24.7 0 0 0 0 0 0 345536.9637 546534.197 608788.5903 545139.7163 945035.6097 559688.1686 600330.7728 616256.7764 444897.3752 421171.051 533764.2758 528262.4541 782980.8074 1007344.338 671988.2767 405470.1248 0 1104990.227 0 0 464279.511 1730539.17 357409.3159 2654244.804 743368.4646 450916.1012 0 586458.5203 565578.8778 3094137.574 859807.0314 560955.1161 416183.8763 606812.2297 504266.8753 271702.2061 858046.3968 846757.0533 0 0 0 0 0 0 0 0 0 0 859489.3174 301847.9221 0 619296.9613 966900.0951 1213578.625 390495.1607 460823.6993 1282988.169 310198.5319 1166815.082 2183238.456 1319562.476 588144.2095 362498.3442 206991.4191 920318.1849 749702.6659 0 0 183260.0861 676552.7773 928112.4272 618959.5082 754877.584 277451.2425 1555511.973 862453.4237 1509352.596 870607.7435 776203.0899 1071820.921 1083709.212 856358.8743 697014.0974 619555.0699 212159.9641 680494.5099 0 0 0 0 0 0 0 0 0 0 755900.1944 659842.1244 280536.292 276685.7778 940272.1202 689378.0573 1958454.507 1035189.246 1002927.723 367683.663 996834.5578 890031.5471 1169819.326 339590.0476 1385449.514 628473.5752 968894.6472 574903.2732 0 0 597952.0277 1436274.259 518492.6829 573155.8679 928626.3115 1646508.294 341230.649 773390.0361 682157.6466 442020.1335 1339084.067 1085555.662 1034336.671 536322.9041 125211.7872 1335879.02 845163.2121 557042.4039 0 0 0 0 0 0 0 0 0 0 407319.366 499204.0554 409232.5134 408114.0044 391971.6872 423829.7974 2263810.731 3464549.8 583577.1676 369054.239 479615.1088 431643.0146 0 1546842.514 756576.8649 431738.4758 820260.3932 0 0 535578.4837 728775.6383 1170590.196 572685.2173 780154.2595 721183.2025 576540.935 468711.8252 1456579.793 1038524.29 757665.9509 853243.5509 1140251.619 717031.0755 710535.7897 531163.2935 0 0 0 0 0 0 - - - - - 661.1256 24.7 4 661.1721_25.3 0 0 0 0 0 0 0 0 0 0 0 0 2011092.797 459036.1946 0 0 0 0 0 0 0 257944.6814 0 0 0 0 0 0 0 0 220481.0763 173805.9883 0 1054144.571 0 0 357878.7969 144811.8532 0 275525.7607 0 0 0 847120.9771 0 0 0 0 0 0 0 0 0 0 169738.3072 0 0 0 0 371363.6082 0 0 0 0 0 186659.8151 0 0 102380.4636 195794.0154 1401563.88 0 0 0 809228.1375 711517.3046 0 0 1154541.435 0 0 83261.85779 1368864.75 0 336049.2526 0 0 548894.6202 0 0 0 4373995.705 0 0 0 0 0 0 0 0 0 0 304310.0359 387819.0285 0 284590.7338 301242.5889 0 786048.3463 0 962396.8107 846785.0216 0 0 1334633.735 1021496.989 0 0 0 0 0 0 195796.1461 447030.2895 261239.8262 246932.5082 358660.7886 0 453993.4905 3309395.242 0 0 3034243.846 396012.0071 0 0 513506.5107 0 0 289102.6885 0 0 0 0 0 0 0 0 0 0 89524.15278 0 0 0 232627.8584 0 0 0 0 0 0 123996.4399 2370593.551 2397084.989 6357992.215 0 257844.0127 0 64839.10184 170343.9221 0 0 219288.2233 233969.8719 118461.208 94087.12217 0 0 0 0 86503.56326 275366.4507 0 0 0 0 0 0 0 0 0 C00220 Methylene blue;Methylthioninium chloride 2M+Na Unique NA 661.1721 25.3 4 661.2081_24.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151340.5216 0 0 0 0 0 0 0 0 0 0 0 759648.3244 0 0 3653951.475 0 0 0 0 0 3835050.506 0 0 0 601467.7238 0 0 0 1799811.555 0 0 0 0 0 0 0 0 0 0 0 0 0 2330414.72 0 0 0 1106858.333 0 0 0 0 0 0 96776.34988 0 1909800.925 2118138.542 0 0 0 0 2287893.643 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1772105.076 0 0 0 0 0 0 0 0 0 0 519513.9775 516647.4329 0 0 490502.3455 399726.9343 374761.4826 0 0 0 0 318978.926 518792.5888 0 0 0 0 4689013.069 0 0 326670.7372 0 503002.4141 0 631344.7336 637135.3537 270075.5762 0 192092.5577 0 1189699.751 0 0 4028988.937 0 788179.2385 527924.0089 259499.2108 0 0 0 0 0 0 0 0 0 0 239816.1656 139691.9739 422341.3408 0 612205.4049 0 3768209.558 3608031.834 0 0 175163.0675 247141.4346 0 0 0 0 1967024.582 0 0 0 0 0 487593.1686 800496.8595 1390954.107 234189.1852 0 0 0 0 396226.4775 696912.5766 190989.7588 293648.8426 102018.5259 0 0 0 0 0 0 C12381 Elloramycin A M+H Unique NA 661.2081 24.1 3 661.2911_23.7 0 0 0 0 0 0 364002.5325 323093.0402 839020.2286 1353955.909 188143.0777 578805.566 278271.5119 570517.6377 642751.2794 499770.1046 543437.564 219116.9327 1831324.593 223008.024 128070.0088 936061.5467 184773.873 412959.7624 0 0 393021.6186 1114569.057 527809.02 0 949947.6504 497653.1588 90555.08525 166317.6105 292238.704 0 99731.33529 509224.7838 337356.1474 374276.3585 0 131816.217 144773.4548 839934.1066 0 0 0 0 0 0 0 0 0 0 895954.5598 303524.5886 0 453662.0827 641656.8448 313724.4529 476145.5054 188318.8417 678655.3228 320559.8134 285157.5166 721598.3621 1116173.565 428416.7254 239112.9798 264109.3441 267788.7768 524283.1768 2617889.691 72409.63046 352584.3308 269120.4766 288119.7667 344778.0745 538723.8882 296331.5219 253808.5845 490236.0335 328957.2808 364200.5643 316404.9633 396377.1622 220158.827 195399.3601 259744.5905 262323.6155 397029.1463 384360.0027 0 0 0 0 0 0 0 0 0 0 341167.6249 213771.624 169914.6025 329567.9056 847034.8533 535307.986 265003.4117 328704.6994 303225.4219 328237.1294 405340.1567 469020.9472 540750.9804 313102.0163 334190.2353 434926.6248 350836.346 693190.7883 0 0 263110.7007 382071.1046 152189.0974 490548.5041 219379.5634 622025.784 351284.1922 1506834.13 361149.571 251409.4618 816831.1464 2810875.83 275855.1737 492304.6955 345282.3569 204944.0649 684732.3736 492723.9229 0 0 0 0 0 0 0 0 94719.08448 55851.2748 779012.1502 338109.2872 500922.6303 1406804.74 189655.5249 122832.7699 0 0 260033.1062 402954.7891 371387.9841 202200.1666 0 576547.5715 0 385982.2501 570870.4518 57145.91542 0 767949.4803 656839.1158 699425.5551 284169.3531 571897.6465 205731.1671 627152.6222 338842.9765 331462.8995 515748.4544 350076.8951 633236.8673 395428.3317 492965.6684 240137.8721 131067.0059 0 0 0 0 0 0 C15073;C18422 17alpha-Chloroethynylestradiol;21-Chloro-19-nor-17alpha-pregna-135(10)-trien-20-yne-317-diol;Pyributicarb 2M+H;2M+H Multiple NA;NA 661.2911 23.7 4;4 661.312_23.5 0 0 0 0 0 0 0 319524.912 0 766095.6671 615636.5258 0 335858.0572 381861.7931 0 227876.8251 475802.9663 183388.5641 0 1022668.616 0 0 0 117799.5028 0 0 0 0 0 0 0 214723.2488 0 246545.0078 0 0 140459.565 0 0 0 235281.254 211773.9065 137287.3399 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1112240.544 0 1312153.849 0 0 0 0 0 889799.1714 3825140.707 0 0 0 0 276171.2979 0 0 0 0 0 0 614021.9041 0 0 0 0 0 163813.6463 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1069266.736 0 0 0 0 0 0 0 0 1275872.518 0 0 269220.5008 0 0 273569.1227 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 894177.2582 0 0 0 0 2017602.471 0 0 0 0 0 0 0 0 0 0 0 1236020.153 0 0 0 0 1838946.6 0 0 0 0 1902566.61 338061.7172 0 1004275.796 0 0 0 0 0 0 C18063 C-13(2)-Carboxypyropheophorbide a;C-13(2)-Carboxylpyropheophorbide a M+2ACN+H Unique NA 661.312 23.5 4 661.4598_27 0 0 0 0 0 0 6382211.259 15397884.99 10854207.46 10522808.26 13261612.16 12756936.95 20910397.86 10047374.68 11058509.65 9175844.796 9201924.739 12823755.56 11969927.42 13192975.05 11935074.1 11816363.24 4344540.366 16557829.48 0 0 9269907.462 21506852.25 7078169.625 72189430.17 18995504.67 12228682.37 5533262.224 10289295.25 11858873.47 63157874.88 12315919.15 7358981.474 8150507.895 9656169.029 10283582.95 8867716.201 8692481.144 10784073.15 0 0 0 0 0 0 0 0 0 0 20277389.36 7484840.075 0 15220796.18 20281420.67 9534889.503 15715887.76 19162576.81 12435637.83 4020919.595 19480499.54 29039660.61 15984671.32 8594995.587 11115149.73 8224656.735 52229087.65 22356733.89 0 0 6189996.351 18039742.49 24698147.67 6172706.659 14529379.46 8693395.738 17868868.02 8079302.557 36299571.72 16598066.14 31524543.81 10987989.42 12154206.48 6854733.631 9484812.875 10108918.51 8957429.195 12614372.14 0 0 0 0 0 0 0 0 0 0 8945782.601 13673619.7 0 4777337.14 14298027.64 42855512.3 43609800.98 20956637.68 8282487.458 7956595.878 19688508.47 19725205.19 26891719.53 8215321.85 20980159.14 35404469.59 18127055.24 12376421.62 0 0 3079477.651 11157421.19 29520796.09 8698041.412 10139955.38 11640058.4 18691481.94 16615112.18 16042642.49 12298288.11 23240258.22 26826971.21 13381350.75 4262972.114 9581301.558 11852396.9 15879724.38 19961652.44 0 0 0 0 0 0 0 0 1480036.069 0 14685102.2 9118867.355 7994994.573 7693465.367 12163754.18 6729397.48 61123759.73 69620456.03 19687843.78 9152739.018 16478342.9 11196875.42 6788597.551 10040586.6 19559005.13 12456984.34 20953043.44 0 0 13296923.63 13101927.82 18553455.44 10698702.65 13999605.6 11822925.21 19513959.42 12525537.22 27112418.04 8510984.835 12989057.42 11331107.7 17775953.53 11244114.33 10297377.29 5629509.893 0 0 0 0 0 0 C08505 Purpureacin-1 M+Na Unique InChIKey=HKMBLJVHVBJAIH-UHFFFAOYNA-N 661.4598 27 4 661.4933_26.8 0 0 0 0 0 0 2138043.505 0 5155206.736 3504925.535 5783101.689 6819434.141 9229145.834 5297243.8 6137387.347 5106174.986 4693106.143 5822591.181 7586670.823 4756291.028 5237372.546 4967213.919 0 10722392.39 0 0 5449633.371 10820418.45 3107198.74 0 7433375.901 4867072.629 0 4801266.045 5087330.099 0 6278571.729 2503205.36 3458998.238 5490996.967 5359719.28 4006259.265 3752267.661 2714387.601 0 0 0 0 0 0 0 0 0 0 8533553.884 4020660.937 0 4781206.382 5856214.424 3309702.6 3603284.958 4083907.855 5270625.827 2274126.251 0 7097992.469 5295021.673 2885304.871 7266119.238 4031714.089 13374925.95 8206605.682 0 0 5188114.734 9412711.172 7131961.359 3556710.975 4987115.84 1012235.701 5932140.02 4518193.643 10792624.89 4667309.929 6004020.548 5470744.505 3932506.232 4287430.009 4946630.132 3396757.736 3237832.584 5285037.254 0 0 0 0 0 0 0 0 0 0 4743694.088 6797681.557 3115779.916 3199925.219 8059247.913 11388943.57 12028513.06 6143442.752 4188963.167 3737000.353 6506119.573 7480784.793 7602479.06 3882005.053 5155519.833 6664133.877 4913808.21 7389281.148 0 0 3431891.974 5798225.496 5631479.154 3181407.293 5199483.522 4566443.504 6503906.433 5285364.378 3395396.578 4927526.3 8487259.752 7620833.75 2796968.954 4111590.074 5143593.118 5264076.784 7475118.024 6749752.54 0 0 0 0 0 0 0 0 0 0 6254662.282 4260311.982 2625359.867 3351837.747 5877577.797 0 0 0 9388978.646 3259758.648 4621083.655 5182124.189 0 3312307.179 6734734.487 5168275.49 7729738.389 0 0 7044020.514 3993161.354 7096808.575 4054522.499 5674931.016 4616553.535 9624638.204 4319565.214 14240586.32 5275483.441 5179941.751 4776106.083 6814289.207 4935060.996 4527603.805 2538777.461 0 0 0 0 0 0 - - - - - 661.4933 26.8 4 661.5359_27.4 0 0 0 0 978373.9782 819219.0078 799033.277 0 0 0 0 0 0 0 0 0 0 0 0 3860019.728 0 0 0 940151.5957 1565796.784 1155324.427 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 633188.3244 641975.6932 0 0 0 0 0 0 0 1573476.174 0 0 63800.21378 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1789495.878 1209348.152 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1489658.499 2911068.879 0 1175389.707 1269581.071 0 0 0 0 0 0 910724.9938 768963.1782 0 740643.9332 869034.6572 856709.9223 0 0 1217523.492 0 0 0 0 0 0 0 0 0 0 0 841711.8876 811408.1113 0 0 0 0 0 0 0 0 0 1113929.585 0 0 6035439.67 962031.045 0 0 1237369.442 0 792365.4908 764489.6908 0 0 0 0 0 0 508244.6657 508103.9065 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 572020.8812 677390.4974 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1784079.642 555912.9598 579594.266 0 0 0 0 C05810;C05814 2-Octaprenylphenol;2-Octaprenyl-3-methyl-6-methoxy-14-benzoquinone M+Na;M+H-2H2O Multiple NA;NA 661.5359 27.4 4;4 661.5691_50.5 0 0 0 0 0 0 2379672.103 0 383660.2844 0 0 0 0 2453205.128 0 0 0 0 4763163.568 1811985.622 209752.0459 1611730.957 1139792.771 702699.8553 2176405.079 719695.1971 940111.4914 2039855.924 691552.7493 0 2625664.891 1421573.436 1045726.845 0 949711.4093 584536.6661 0 852714.8476 534826.1479 0 1393648.186 965496.5642 533113.0224 281987.0087 1424268.566 803058.5191 0 0 0 0 0 0 3668227.374 3417192.582 902579.6696 590927.9308 600897.3674 2209411.312 931412.5432 399281.5562 379561.8511 0 1583286.217 595271.0223 561874.5382 769970.6655 3895910.922 6174474.342 416981.7279 640081.9375 0 0 3288534.004 2788599.077 1005833.419 644840.9345 0 754954.2871 855162.6563 746657.5258 526729.7106 630819.5945 1060994.409 943705.1323 545348.9821 474862.7243 724458.3319 896251.9062 810681.709 538467.0834 587867.8228 693305.6838 2435132.619 3063858.813 0 0 0 0 0 0 711904.2637 1654342.054 2635222.932 2042778.66 0 1684686.641 0 0 0 0 0 0 5353227.933 0 0 754672.9783 2304361.509 0 0 0 637799.1544 527159.6806 1263571.926 3306762.583 0 0 0 1761452.742 1447324.095 0 0 1033427.351 0 0 0 0 0 0 0 2242478.891 634591.1673 1086446.464 0 0 0 0 0 0 1144577.963 908676.1763 520796.3274 1066312.954 246721.9057 0 1564121.316 343842.5215 256912.6409 4782027.534 1191488.711 704805.7273 631208.2336 0 1994463.307 1729619.751 3266894.089 1096082.352 0 0 514987.0591 1778208.134 0 2232029.913 842494.7871 0 672224.8746 608303.3914 1221557.788 0 1268082.594 897328.226 571566.086 1472869.375 0 0 1241126.075 1476894.604 0 0 0 0 0 - - - - - 661.5691 50.5 4 661.6212_24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299215.6514 0 0 0 160070.2693 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1214602.991 0 0 0 0 0 0 0 1934969.494 0 0 383281.2076 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 452863.2854 0 0 0 0 4121674.571 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 897648.4512 0 265990.7294 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1531901.955 1789253.223 0 0 0 0 0 0 733472.3643 0 0 0 0 0 0 1682384.191 0 0 0 0 0 0 0 0 1076509.909 0 0 0 0 0 0 721417.4646 0 0 0 0 0 0 0 0 0 - - - - - 661.6212 24 4 661.7895_24.7 0 0 0 0 0 0 0 0 802836.2234 503220.2982 1045572.608 1493547.43 668604.3791 430734.646 1600323.397 1111609.873 0 94929.99317 1046429.351 1770033.881 974311.3469 131748.9493 0 492622.5244 0 0 468522.2218 0 69518.63141 3998504.998 1298592.112 746860.3475 0 1561835.853 482617.0733 3264267.733 0 206454.6616 291848.8639 1165500.383 916741.0391 450032.7001 0 35419.50195 0 0 0 0 0 0 0 0 0 0 372470.4898 0 0 0 657157.7071 1050325.217 2759728.01 606111.4324 2668410.501 0 0 986829.3293 1180017.457 931602.8776 1374310.9 1012918.149 1938775.771 716329.3795 0 0 472867.5237 2186654.548 495532.8787 1454827.575 1366387.258 0 0 0 1282940.014 772733.166 1593040.041 518042.7029 1285669.081 0 0 668568.9161 0 0 0 0 0 0 0 0 0 0 0 0 989548.6829 1108820.832 250648.8784 826912.1759 853325.7203 908810.845 984183.5283 1535035.365 0 434095.0531 1573485.926 676505.7571 2242314.188 1007875.538 874302.3733 0 0 791584.0516 0 0 882903.7484 690211.7691 1238954.751 754445.3464 317048.4597 413041.5148 1018808.014 542003.9619 518808.6179 640233.8997 806241.0048 711077.5562 1083386.546 0 1273965.552 0 549473.1661 3788560.279 0 0 0 0 0 0 0 0 0 0 486890.3062 465047.019 1071463.653 0 560338.2907 0 4552910.43 5001736.449 903115.8235 687658.4416 382442.3129 302059.5265 2597004.209 753304.68 623222.7715 349061.7116 858773.2848 0 854346.7142 299128.3345 421108.9206 1446071.599 634819.6505 1433774.958 1165957.557 1096022.648 419622.0515 834900.7877 519126.9117 673385.6486 369552.4009 492688.12 0 495115.0129 0 0 0 0 0 0 0 - - - - - 661.7895 24.7 4 661.8033_47.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1281257.643 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 819351.5819 0 0 0 0 0 0 0 0 2195993.747 0 0 2330986.01 223229.6435 995008.5837 226337.6225 0 0 0 347669.5539 1442424.783 0 0 2897668.899 0 0 0 0 0 0 2344423.994 0 0 0 0 713696.6616 83385.13302 1643885.165 0 0 0 0 336388.484 0 845221.8282 0 3985986.262 2218361.182 0 0 824657.2834 0 0 0 0 0 851085.6411 470054.3375 1217781.634 359416.7786 927883.4126 630345.138 468559.1595 418198.2924 256768.7537 0 0 0 0 0 0 0 0 1591329.694 0 0 0 0 0 0 0 0 0 263237.6265 524391.8864 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3439196.164 2993433.936 0 0 244255.1715 0 565979.9218 512945.0775 414699.7512 579096.279 537432.1909 596965.0841 915840.1559 0 0 0 1599318.272 1135543.841 0 0 3823761.849 0 0 3372675.696 0 0 0 0 0 0 0 353711.3809 371835.0993 0 0 0 0 0 0 0 0 0 0 0 1415477.115 877035.4625 0 0 0 686172.0053 0 630972.6363 598077.3249 573680.4739 0 - - - - - 661.8033 47.9 4 661.9596_27.1 0 0 0 0 0 0 2109666.684 2689530.691 3122751.654 2461952.33 2965455.691 3052695.393 3880831.482 3155315.873 4357334.806 2772105.826 2573694.903 2604865.609 3979137.972 2979001.409 4107131.974 3126466.401 1667468.667 3532840.302 0 0 3238574.784 4721690.698 2798540.091 25100464.48 3883878.759 2819511.441 2497479.937 2717805.594 2608432.101 15334259.04 3060744.512 2549556.555 2518027.548 2768508.653 2781592.227 2999392.397 2359653.892 2863046.329 0 0 0 0 0 0 0 0 0 0 6541756.11 1161377.761 0 2457167.519 5160440.187 3316530.287 2044721.047 3085789.495 6279340.247 4881312.081 2484865.993 8865942.132 4607807.01 2981913.032 5566961.878 0 13977686.47 5583807.033 0 0 1605410.695 6647408.331 5058280.809 2035096.271 3576093.921 2527914.059 5609073.569 3692322.86 10230626.04 4162155.178 5892015.424 2617298.276 2765721.961 2555623.31 3199787.66 3425716.064 3325203.124 3146977.116 0 0 0 0 0 0 0 0 0 0 3944675.118 7905583.973 0 1375341.863 4551281.498 14180583.65 12159074.93 3471801.055 3245539.081 0 3333686.264 6623793.967 6247821.608 3710406.572 3217896.215 6715520.692 5206596.578 4165765.904 0 0 3771901.521 2488918.966 4981081.606 2276019.606 1039070.575 3355326.57 3215795.509 2630320.375 1570779.577 2406889.046 7107465.432 9090107.305 1206183.831 2183918.432 2538008.277 1996342.25 4492021.868 5906074.833 0 0 0 0 0 0 0 0 0 0 3589535.935 2211550.799 1992035.137 1999858.304 2817784.707 1759333.091 19869738.78 19883460.09 4281008.504 2192433.968 3350152.425 2032361.455 0 2500900.494 4172604.704 2992806.838 3829070.374 0 0 3247314.006 2355805.723 5204120.221 2596362.681 3302859.495 3205393.481 3572294.838 2650149.391 6456707.458 3022811.75 4061669.945 3303087 4049131.547 2862782.538 3011349.476 1251670.976 0 0 0 0 0 0 - - - - - 661.9596 27.1 4 662.146_100.7 0 0 0 0 154459.9964 0 0 87864.42449 0 291197.3025 121643.9496 0 0 198959.3089 0 0 0 0 0 353501.9161 0 173347.7475 123226.9741 0 0 0 0 129290.2687 150121.1515 0 473999.9193 166029.3984 164969.1891 275758.3443 167104.9314 0 156709.0703 121689.9208 142533.3605 142618.2794 132383.6365 244543.7317 209928.9578 199115.5256 435701.7083 192874.9442 0 0 0 0 0 0 327463.6216 386276.4388 78726.66424 103925.3074 106615.5294 271056.5591 300932.0852 76140.63936 214032.8432 330409.4953 167070.8343 66523.61442 157558.237 0 0 114167.9761 0 33252.69156 91198.27522 654644.8704 358098.0347 377640.5265 81758.98473 154443.3887 0 145594.4717 265923.2374 152273.2302 0 56213.63254 547419.5836 0 128585.4452 0 294406.8561 47871.86964 201263.8555 197612.8071 130332.8216 131703.5208 468091.9219 448520.845 162467.7193 0 0 0 0 0 307365.4161 300772.8273 112202.2403 78175.23888 0 180029.0337 0 500780.0967 185112.2768 0 0 126265.0018 159007.0577 153091.7078 246603.8918 278231.3215 0 188398.914 147887.1341 136673.7982 281255.9829 276866.3083 153358.0733 219613.7143 0 124015.0302 126894.3055 0 0 0 187119.9384 191735.4178 161061.4254 110679.1988 133569.0691 183096.1871 138078.1428 195015.3827 222489.8291 272553.1897 284396.1805 262350.5324 0 0 0 0 0 0 206621.0991 196381.7703 177804.0254 14139.40276 52795.69033 39175.4142 190731.7948 156774.2936 0 0 33299.73274 0 310884.0332 291014.5861 0 0 0 135397.2093 440038.6149 189121.564 161435.9509 241750.6099 204811.0551 141554.2903 154779.0926 91327.39996 165409.7426 270409.885 613576.1607 122843.6622 352720.4778 264516.1275 122045.8749 132223.6476 173681.2287 279074.6464 208878.6466 270375.1986 346096.1074 0 0 0 0 - - - - - 662.146 100.7 4 662.2168_78.6 0 0 0 0 0 0 0 0 3533505.449 5107925.859 81218.80731 1387675.014 204541.6163 706838.2483 0 531069.3619 1928249.459 0 0 711805.9727 1744975.572 1430664.651 0 42233.44647 1307003.458 0 835328.5529 0 250460.2249 0 144799.1621 0 2758631.569 693135.9151 382072.4324 4063266.699 496360.8752 210957.8328 394784.359 64797.73491 223092.1733 449318.0758 0 70882.00538 0 0 0 0 0 0 0 0 0 0 0 0 1740087.906 0 0 3044797.19 0 0 446292.191 0 4192705.819 0 0 175857.8556 93379.16212 171616.3928 0 0 0 0 924342.7606 81068.81046 0 55471.79828 0 90330.39775 434265.2472 0 789376.6276 1112560.417 0 245297.5155 1091416.335 232016.5345 0 130960.5217 0 0 1393986.699 0 0 0 0 0 0 0 0 0 1636485.176 0 281489.0082 7894063.199 2523644.123 0 0 0 0 0 1040576.893 0 859859.4165 2032084.748 1350304.669 0 1763186.031 2889395.035 0 0 0 540035.8279 497301.2315 2150606.519 0 0 378868.986 1054481.18 0 0 84539.58338 0 322299.3285 0 0 0 807376.1782 0 0 0 0 0 0 0 0 0 0 0 1872387.966 0 506193.5178 0 791064.342 446236.2276 0 2836134.307 672809.8502 401009.0767 519953.3635 416129.9183 0 0 0 400700.687 6601805.507 0 0 319659.7514 334248.1674 740907.8325 0 1422342.19 492426.6426 369778.5058 2089048.223 1156627.576 0 329081.5076 912053.5241 773521.2814 340464.7125 333128.1009 390390.2699 0 0 0 0 0 286183.2651 C03580 3-Adenylylspectinomycin M+H Unique NA 662.2168 78.6 3 662.2949_23.7 0 0 0 0 0 0 112021.1594 0 182952.0017 154570.6203 0 0 1218381.732 610166.2322 368189.4816 848530.2909 419452.7461 400890.4711 672243.6889 0 813247.1292 0 0 234564.5153 0 0 76777.15113 1633300.789 0 0 643655.3813 347865.2998 0 159254.9431 1115550.98 1187659.951 0 578303.5189 328785.6115 274740.8836 0 0 650704.183 255201.3376 0 0 0 0 0 0 0 0 0 0 202620.8363 282722.9399 0 0 816215.8837 707297.2551 724569.6417 359679.0895 0 2181138.841 239653.9606 1166511.241 1818557.345 0 306591.977 0 280373.7853 422414.8631 0 0 0 233452.5591 1113935.853 0 244273.7927 0 0 54346.27888 727512.8156 0 117365.6008 0 157264.5676 0 102999.7273 95548.99493 524821.0464 291360.9471 0 0 0 0 0 0 0 0 0 0 600432.4961 1031924.978 0 0 925929.5232 1977717.456 1013198.83 0 0 311952.2121 2080272.437 0 0 634243.2686 74856.66697 477380.2939 0 0 0 0 119259.4415 463361.2651 0 0 0 1989532.482 0 0 588713.8947 222090.9067 1299007.745 347272.3326 458493.7654 400226.4391 0 657260.3335 0 746636.5616 0 0 0 0 0 0 0 0 0 0 362087.6469 482254.8727 283080.3338 0 409415.1016 163722.4664 0 0 368180.11 213351.3575 465666.0778 0 0 363744.2424 205353.4308 628819.0784 566693.4128 0 0 441340.3229 357962.723 612201.7898 182104.3328 467787.7321 105442.5536 1923131.67 715008.1755 439030.5193 236001.9734 604491.0621 266226.5017 324010.0351 440725.8979 0 660751.3101 0 0 0 0 0 0 C12044 Rifamycin;Rifamycin SV M+H-2H2O Unique NA 662.2949 23.7 4 662.3169_23.1 0 0 0 0 0 0 197912.9846 359056.5555 118675.0861 0 122950.408 0 901601.1767 0 0 0 0 222189.9177 0 1161584.025 0 0 0 0 0 0 0 0 2254633.786 0 1321646.042 0 0 0 0 0 1717890.105 0 0 0 0 0 0 391545.0897 0 0 0 0 0 0 0 0 0 0 447062.9532 468361.8427 0 259441.2321 0 503723.1142 0 173151.5531 232538.0115 0 1478479.822 0 414846.9421 166501.0532 0 0 0 356370.225 0 0 0 0 0 0 0 0 246387.6477 0 304246.389 0 311727.8355 440909.9857 309503.3479 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 644422.2056 0 0 0 0 0 0 0 0 0 0 0 524468.51 0 339454.5485 0 0 0 0 0 0 0 0 0 0 0 259516.1533 0 0 0 481641.0767 0 0 0 0 917087.9043 647095.8926 0 0 0 0 0 0 0 0 0 0 0 241389.39 168086.3492 967619.2187 224606.4636 0 0 0 0 680239.838 0 0 0 234590.3187 208920.9761 260887.0204 0 0 0 0 705624.5198 219870.9945 318750.5427 519981.5963 167556.85 969820.8801 274047.7452 0 0 320644.1776 364165.3692 288242.7206 0 0 0 229883.2403 0 0 0 0 0 C08655;C18130 Aconifine;Aconitane-3810131415-hexol 20-ethyl-4-(methoxymethyl)-1616-trimethoxy- 8-acetate 14-benzoate (1-alpha3-alpha6-alpha14-alpha15-alpha16-beta)-;Norbinaltorphimine;norBNI M+H;M+H Multiple NA;NA 662.3169 23.1 3;3 662.45_27 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 63145999.12 0 0 0 0 0 36727357.18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4850425.755 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5010505.357 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4632056.716 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9681379.676 56189112.47 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 816375.3634 - - - - - 662.45 27 4 662.4649_28 0 0 0 0 0 0 9898001.284 15604407.65 15948766.91 13567592.97 17345906.02 20326297.91 19277535.11 13162935.01 14530343.16 13473887.75 13569020.99 13575681.1 19430515.07 14863703.2 16916255.22 17172908.68 6091301.592 31813141.12 0 0 16919889.46 27531062.05 15510187.99 0 19331072.51 15948592.02 7117931.338 14551257.28 16734048.89 46094582.55 16945601.04 14262622.47 12382352.03 18383969.11 16040987.89 15614843.2 12315800.14 15633449.41 0 0 0 0 0 0 0 0 0 0 18162939.04 6644037.674 0 20204202.85 18628141.14 12982715.82 17834780.61 11482535.91 21836366.79 5543669.136 11829681.7 25438816.4 18076553.87 12019870.64 20536448.14 13041264.01 39793640.29 25621090.49 0 0 17823829.97 26760284.67 20674394.15 15607113.36 18503548.67 12005144.56 15509244.76 15657440.89 26882772.21 14054797.32 21509539.52 15597899.22 13594983.6 18120034.94 20283519.62 10187132.35 12531602.17 16919784.56 0 0 0 0 0 0 0 0 0 0 14903812.1 15853221.38 9810061.217 12428479.41 18880278.16 35154262.07 36636159.24 17311627.92 13502325.67 9841929.418 17362688.1 20252556.06 26058244.36 15396465.41 15241787.92 30686340.64 15842025.65 13563588.85 0 0 12537440.75 16602872.77 18249284.8 11315016.02 14944563.99 15496504.2 21088242.28 14499370.52 13011841.98 17293768.65 24668426.87 28409006.07 12404889.42 14157980.81 9454559.97 15543823.15 23387494.35 23315574.87 0 0 0 0 0 0 0 0 0 0 19057631.02 13326848.67 8027836.919 10086511.37 15903642.44 7793327.286 39099933.6 35070585.16 23784132.02 12590897.29 21548022.04 17197110.88 7087974.099 12003495.66 22787258.23 18402524.38 23642627.45 0 0 18416780.06 14034910.67 22062481.93 15127557.68 20318732.49 18768292.68 22687139.56 19058705.27 31754672.62 24142075.6 13478010.31 15467378.08 19364096.25 15364630.47 11082315.9 8043391.212 0 0 0 0 0 0 - - - - - 662.4649 28 4 662.5302_55.6 16660477.64 14532961.86 15070869.59 8065938.628 26657669.23 13803304.52 11468395.11 13178345.86 13350764.07 15042141.85 14577741.14 14157019.82 12939781.05 13838045.69 12428855.98 15445401.34 12961937.37 11709996.08 14548349.79 12486961.49 12527298.92 16746151.65 9433426.649 13302353.36 24832669.68 26205766.16 11807974.45 12537275.83 14568502.63 27127840.85 13383207.47 13160766.22 13084651.48 14181309.4 14041671.9 18351237.6 13212201.37 13736501.23 11830269.52 13105471.15 13814316.64 15160344.4 15890134.73 15241176.42 12658664.79 13303499.95 7649713.928 7568811.957 7295650.252 684869.0456 2470601.294 2623984.568 8253481.773 7940776.204 18090725.77 14504196.71 14557934.31 15249525.14 16441542.92 15688695.75 15495059.72 16963044.56 24405889 17209313.81 15723810.52 11533046.57 13498453.31 27024856.79 15328977.73 15340461.69 15653540.35 18176176.98 13782589.15 6121585.421 15996668.25 20941959.98 18119175.65 11793551.6 15139055.03 16111506.46 16055849.22 17983806.48 16599926.05 18875991.42 17653889.87 18414119.01 16257515.22 16724380.72 15214872.84 19762252.24 14728947.09 15821174.29 13710525.97 13113801.7 778304.1697 430742.4903 0 3213101.834 7087580.684 4919801.303 7489273.26 7188179.526 17306570.47 14315144.39 14860343.51 15022224.57 15046950.77 18148935.02 17992317.7 12020397.8 15901620.04 11858738.08 19138236.84 15672891.09 12747410.12 14481361.14 14145373.17 15943496.86 14582475.86 16259279.92 7002814.021 7287168.877 15244261.11 15042909.18 15751194.08 16109996.38 15227497.83 16600865.38 32249518.27 15590333.88 17619421.25 14267423.03 16319266.79 30218665.87 17928734.54 14923512.32 14626681.95 14652087.86 17552155.07 16040420.98 11659535.48 11854497.81 4354299.245 4159825.347 3539068.171 5529065.793 7262546.631 11223403.69 8317899.569 8454723.177 15296950.77 11314705.61 11136364.69 16172914.95 14218916.99 14142562.94 14870060.8 21048575.99 12355300.27 13328065.11 17477852.09 18492720.28 15058861.95 14354566.57 14746159.62 26513456.59 13629100.66 8413120.334 8285041.115 16418663.89 15269594.31 14207750.72 9767504.193 14075748.11 16683458.1 18658006.73 29637377.91 24112658.34 19923272.98 14039674.58 14646045.02 14569529.34 15585126.98 14821562.42 16024654.49 11739439.72 11916523.03 7283674.568 7141906.387 5882356.287 12707226.49 - - - - - 662.5302 55.6 4 662.6025_24 0 0 0 0 0 0 0 0 0 0 513141.692 0 148865.0473 127488.6246 245389.4104 0 508195.513 0 410549.6835 73677.63161 0 1185298.475 0 0 0 0 0 404784.22 0 0 127674.92 39174.18915 0 0 0 0 0 0 0 0 62831.63469 598003.3131 0 0 0 0 0 0 0 0 0 0 0 0 431562.9579 0 0 0 821833.4335 69066.17464 55403.7623 0 0 0 704004.0443 405774.7037 0 0 28026.83689 0 577745.5599 210800.1765 0 0 142167.495 0 0 0 1012080.421 0 0 0 430991.453 1161364.486 735410.8937 303011.2401 0 8264730.132 1300955.679 0 70331.01986 585389.1365 0 0 0 0 0 0 0 0 0 0 0 1256519.862 0 0 901985.9366 0 1122551.972 966495.4151 1338010.879 0 4618317.044 1788388.03 0 0 0 945529.8801 2047820.616 161658.8905 0 0 2453795.564 67603.09976 518058.4398 0 55720.20543 631490.5307 528606.6678 500204.0955 234312.7429 0 1117972.77 1798790.184 0 0 0 0 215129.1874 0 0 0 0 0 0 0 0 0 152130.2754 0 178410.3446 150552.2669 4476472.326 367680.2976 209868.8468 158345.5661 0 0 360822.7445 151344.8956 229223.8931 210951.7063 0 253892.3118 343725.793 290323.9573 279117.5873 0 0 268589.1662 207055.0103 269097.5117 163610.7059 251335.9008 195618.8161 0 216166.4763 211033.3018 0 6647671.037 210600.2323 203399.6622 3741260.013 201157.273 141786.7917 0 0 0 0 0 0 - - - - - 662.6025 24 4 662.608_25.8 0 0 0 0 0 0 0 0 0 0 0 0 0 240397.7005 0 0 194491.3349 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116561.0975 0 0 86667.09753 182013.0553 0 174229.9838 86238.27083 0 0 92154.47975 102398.3315 0 0 140287.9705 160241.1275 101946.7407 154881.9216 0 0 94542.04577 88267.04567 0 90872.71652 317866.5253 177426.8039 0 0 132155.3366 197082.5918 184749.6711 0 105525.2186 0 166448.8607 113407.2421 1897814.339 101860.2986 0 0 0 0 0 0 0 0 0 54942.79701 207528.5495 122972.9893 0 69886.18296 61747.63869 16766.47779 153000.8237 336046.355 108075.5197 0 29851.20067 36610.12606 51803.21143 22334.89316 25649.14999 22926.12458 213623.1088 415169.5919 0 811110.5041 47103.182 27273.73464 64642.25849 338183.5927 251925.8162 17662.55551 152784.2597 63348.08179 190549.9358 252038.0034 30468.23042 63704.99812 45514.09964 464992.0814 0 10271.21604 16734.52573 111902.9029 0 0 0 0 0 0 0 0 25799.54758 0 0 0 0 0 0 0 0 0 33583.59763 0 729300.0675 0 0 63425.55279 536968.4954 179127.8941 0 99844.0886 0 0 0 41752.75421 0 0 17168.43208 0 0 191244.1814 0 0 17229.23837 54648.54442 0 0 15324.60792 0 0 0 0 0 0 - - - - - 662.608 25.8 4 662.63_24 0 0 0 0 0 0 176440.9613 253494.4579 214136.6405 203101.7219 276979.7958 328802.7697 370918.5521 206664.4796 555841.42 260923.9833 315780.385 1040854.438 332709.2997 295737.7763 228958.2461 333892.344 0 456672.7628 0 0 277960.4138 416359.9087 193619.1087 0 368836.0828 301243.3255 0 574233.8469 304045.9651 0 395865.4557 255240.2917 0 479806.0792 240033.2977 214303.8461 243575.0156 230362.2538 0 0 0 0 0 0 0 0 0 0 620382.8786 307754.0467 0 341927.6611 0 0 2044918.36 0 0 0 73264.47699 1274164.017 0 0 742837.9313 0 545285.6312 521577.2176 0 0 0 381211.0467 1753857.206 0 0 0 2059340.812 98120.62501 0 0 346036.8536 687810.4841 270867.8229 0 561591.5961 181772.0435 0 754101.1226 0 0 0 0 0 0 0 0 0 0 0 519310.9916 430362.1861 0 1303966.707 423417.6511 591576.2415 735565.9388 238941.9699 0 0 0 1183128.849 374124.8195 777207.7356 0 1190466.279 530318.1534 0 0 492754.7398 1668587.583 255349.5332 162621.7174 497348.5118 553138.5982 410863.8143 320541.1467 0 0 391907.2615 1675029.436 294927.7414 2050980.735 0 0 332611.1075 935024.4938 0 0 0 0 0 0 0 0 0 0 69900.37841 151425.1693 0 672317.9518 254730.9823 0 0 0 370326.3877 438294.1164 106066.2366 175377.6455 0 69511.21925 3436073.087 431877.5845 111250.161 0 0 273875.7214 533351.647 781656.2723 443027.2648 488596.1812 349224.7725 477664.5923 143884.3998 712446.4772 279478.8026 622286.6769 205045.6267 1049496.147 0 0 0 2229337.276 0 0 0 0 0 - - - - - 662.63 24 4 662.7215_62.4 0 0 0 0 0 0 0 0 816718.3787 0 0 0 0 0 0 2420209.387 0 0 0 0 0 0 0 805726.5583 0 0 0 0 0 0 0 0 0 0 0 0 0 823497.7331 0 0 0 0 0 53124.71645 0 0 0 0 0 0 0 0 0 0 678228.4936 0 0 0 0 0 0 0 44146.73977 0 226851.4394 0 0 1878700.925 0 318867.6078 0 0 0 0 0 0 0 0 0 0 1392719.733 0 0 3388804.041 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284187.5852 0 0 0 0 2966382.866 0 159473.1366 0 0 1244459.43 1263383.534 196864.0945 447202.4639 0 0 1254925.672 259466.8535 1169492.421 125357.1923 669396.099 0 1231776.408 2779120.501 66602.0945 0 1986596.903 0 1011050.953 0 0 384262.4234 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 744903.6095 867801.165 0 0 0 833400.3008 980662.9158 722567.7034 6707777.585 0 0 0 0 0 0 430815.4699 0 295354.5656 0 203318.4533 560967.4883 1051344.317 643241.1069 667817.0098 0 977483.3278 866190.0166 1770226.603 522510.2808 220222.2564 627141.4052 0 0 0 0 0 0 - - - - - 662.7215 62.4 4 662.7389_59 0 2535035.399 2391093.238 0 0 0 736434.6827 0 0 1218069.545 0 0 450237.9934 0 0 0 0 620610.2627 376685.0314 614573.4557 0 884821.9564 0 1063448.502 0 0 0 1046586.725 0 0 0 0 0 0 0 0 0 0 645719.048 0 0 519879.3137 0 0 0 0 0 3562363.888 1587066.283 0 0 0 0 0 0 0 0 1858427.82 0 0 1914844.829 0 2495472.845 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72265.20274 0 0 0 0 65048.48382 0 0 0 262640.2325 526646.8181 0 1792248.464 0 0 0 0 0 0 0 712398.9737 0 0 0 0 0 294759.9358 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306366.0245 124249.2361 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194633.3333 175188.3764 0 493932.1687 182404.4992 216871.723 0 0 185026.8164 0 179935.8156 281681.1518 0 0 0 898954.9466 363228.9451 208362.8739 0 187560.5828 0 0 182251.1506 370425.4005 249076.0582 0 0 0 0 185347.1951 0 0 245918.9213 0 0 202849.167 185612.8472 216226.31 0 0 0 3926883.397 0 - - - - - 662.7389 59 4 662.7461_64.9 1773449.503 1296724.155 615360.2327 461510.5014 3980894.189 2711607.095 6496395.042 7112687.4 6640607.572 7956797.242 6950447.593 6730243.702 3652196.365 7544440.256 8911141.705 7514631.035 7152889.561 8248335.598 9610866.688 5213221.584 4797907.568 11834010.04 3230948.546 8082859.354 2692889.498 3310284.427 7717698.405 3522816.168 9305610.281 5957826.369 6357536.755 5969283.397 7344794.367 9729327.924 5138864.168 5980989.383 5458668.816 6440474.143 4703247.799 5869287.455 5353837.291 6031145.127 8644994.926 8145460.927 3719958.436 2888161.913 505208.9307 0 0 2454939.221 0 0 3585817.068 3374299.087 10790284.15 6047951.639 5881879.061 7212390.067 7376518.882 5075152.01 8241564.683 5191619.155 4586175.96 8675515.544 5156976.711 5520923.075 6427192.242 5859768.925 6901268.941 4792882.835 5337127.208 9565386.091 2897319.145 3693685.772 5820274.255 4584923.414 8163397.754 5284858.402 8500825.597 8089487.783 10947519.4 7189587.082 3194119.218 8645664.952 10673774.91 6060232.654 8904067.556 8521125.449 6895410.893 6997530.877 7256587.82 7718732.376 2984567.518 3153060.988 1582489.597 0 1058109.883 1813014.929 153988.7859 0 3562744.615 3502321.562 6297074.45 8404577.498 6220798.894 9928706.766 7279773.105 9791884.662 7681468.11 395855.8147 8255076.215 5248583.785 10590228.08 6656618.431 5683287.062 5839636.346 7714071.578 8135780.684 8981501.345 7346935.742 3710938.783 3655373.709 6795694.868 5780722.811 4623037.169 8145746.517 4812503.145 3742723.339 6922214.977 5714906.423 6883935.261 7260318.417 6890792.885 6824018.374 6279049.088 7679356.517 8177218.648 6483985.857 7152163.359 7324750.706 4032731.027 3363275.278 254156.8076 0 0 3179154.266 1476567.09 905729.482 4428303.864 4834650.376 10706303.3 8676127.663 5715478.41 7273830.414 7520050.029 9949194.324 7652154.091 6740916.508 4471257.65 5279609.488 6054566.082 6525559.926 8408396.108 5544658.733 2392166.746 8137202.011 8280094.08 4617723.066 4502581.6 9034420.211 5489448.164 5453238.918 2953728.664 7002651.185 7139483.364 7081408.525 5670389.254 7860487.176 5722378.713 5071879.986 5506131.803 8404034.742 11322596.11 5779154.346 5476007.583 4643909.667 4153382.782 1021485.326 811275.8281 0 1729987.56 - - - - - 662.7461 64.9 4 662.7953_24.3 0 0 0 0 0 0 0 0 757375.5217 0 1217910.101 0 0 1202331.226 797201.7745 952598.9917 679658.0041 0 1217786.187 0 256991.0333 768300.0617 0 1071830.405 0 0 693267.6138 0 237470.7301 0 802400.8482 1182508.701 0 657261.2889 0 0 422417.2309 0 0 0 0 347251.8572 400820.8064 955320.7527 121651.9379 0 0 0 0 0 0 0 0 0 771558.558 0 0 253806.1815 0 1223321.076 903047.7291 505560.257 0 0 609733.7716 0 675820.4441 363021.7139 566945.7731 166374.9671 1687731.355 1184287.63 0 0 587458.032 796452.8205 871394.3616 984038.9914 691306.7917 610054.1498 477169.4952 372627.6332 0 551337.2267 1282028.545 1439361.209 711295.7661 0 708909.036 617031.042 1070858.861 684413.9332 0 0 0 0 0 0 0 0 0 0 341621.7268 738727.0004 0 0 903201.558 1804010.01 1246895.403 766572.337 0 389379.4601 520024.9459 664791.0417 812711.562 0 321212.7928 315695.3824 963177.1648 561746.4004 0 0 586049.8032 1216966.383 867927.0436 0 403242.6063 1592688.038 0 895259.9155 0 901355.3059 605365.1728 1228641.907 761540.1343 773599.8844 151252.8437 381895.4399 819751.0959 1150956.632 0 0 0 0 0 0 0 0 0 0 279950.8214 941763.7666 0 601333.461 525672.1713 288838.758 0 0 896141.2947 0 724335.0311 0 0 477222.165 729435.1541 1173333.163 881764.8394 0 0 691931.4658 488241.0477 1284225.221 1055193.266 1067611.635 750488.0648 407598.1961 435711.8064 876348.2211 1263686.241 884197.8342 696630.407 1748141.138 667752.9572 0 0 0 0 0 0 0 0 - - - - - 662.7953 24.3 4 662.8674_23.7 0 0 0 0 0 0 0 256098.3921 182108.3009 0 0 0 0 0 0 526696.8157 0 253179.8821 159345.9811 0 108832.8822 316155.6485 0 0 0 0 0 288783.804 61451.11189 0 254458.2639 0 0 175897.8871 0 0 0 0 0 80754.05479 0 0 0 836359.7821 0 0 0 0 0 0 0 0 0 0 0 0 0 287181.5351 282676.9136 234570.2492 0 251054.8828 160111.6506 209417.5352 0 476787.6165 220870.0586 0 153628.6931 0 157690.2823 199157.2664 0 0 202280.5499 213360.8566 199753.1035 629299.8622 291248.2033 0 0 0 223363.1131 155953.7059 243552.6462 0 211347.8385 0 128538.0877 1370479.593 0 674878.2094 0 0 0 0 0 0 0 0 0 0 373470.9684 0 0 0 0 341866.0668 0 0 0 0 0 173029.5894 484054.5442 176257.3206 0 0 196049.3249 375201.7574 0 0 181746.6484 500819.4885 0 0 248893.0053 0 0 424572.262 416976.9657 257368.3958 256160.0532 281832.4782 0 0 0 0 510531.2723 0 0 0 0 0 0 858549.2695 0 0 0 0 150752.9141 288839.0537 1127319.638 102275.6092 209823.8534 40959.96545 0 0 337300.8058 203328.8642 0 0 0 0 581086.3522 0 101550.9466 0 0 566519.71 168819.9052 377485.5597 269346.7956 167294.7601 617443.4196 0 501101.2899 393280.6289 0 676674.99 0 292579.7417 69259.71765 0 0 0 0 0 0 0 0 - - - - - 662.8674 23.7 4 662.8941_23 0 0 1413776.315 310621.2992 1121612.802 445228.4834 81231.60031 8306.703702 6662.779029 113601.6549 50619.51662 4954.988463 16045.81225 81765.75141 71414.77667 0 11235.82579 29646.20621 88544.93624 16472.82901 148717.9429 0 512206.9401 13044.11528 0 647739.4886 0 84478.80772 0 0 7319.685356 0 262721.0501 0 14770.98267 0 5532.269781 166594.1722 4847.439406 115248.8973 31421.18038 2523.522682 53963.07583 20796.63291 648674.5295 491284.6395 2970324.29 482860.1476 0 0 0 0 0 1662746.746 65568.87908 20789.3849 1405265.576 63497.34256 25001.62188 21478.56503 22691.23925 78560.3241 77240.98373 700238.609 86840.01489 23212.27418 12768.52091 8366.006284 57880.00194 34545.62928 50167.14798 37832.29919 514989.0194 1631076.89 107501.2785 19908.39015 126885.9298 74325.33988 18321.61592 11553.08013 29065.38695 60287.82886 75664.04615 29022.35161 21277.83594 15113.94659 68253.05431 207416.4125 16323.23946 15137.00123 95322.58653 22142.53875 998493.144 938936.8533 0 0 0 0 0 0 991089.6775 503205.7659 62211.50584 172290.7419 52824.93054 52005.16036 89698.05045 97804.41611 158634.6712 87711.58305 57186.13798 56274.65577 85774.35448 108753.8545 123981.4333 74452.80582 69495.47023 87493.20319 88463.69682 62219.39909 0 0 60624.21127 73756.32066 110885.7832 65094.79656 60696.75397 58334.04175 62762.15386 63180.496 218150.5125 71002.32886 76371.99268 83126.35772 103556.3387 147117.6707 53752.57511 63628.90766 57568.3967 92489.62915 1720981.323 2616623.471 0 0 0 0 1181318.401 0 514969.7887 747376.3727 0 0 0 0 0 0 0 0 46122.21021 459604.3504 0 0 0 0 0 0 0 1396677.038 977924.2497 0 158122.0117 48104.37648 0 0 60097.55235 36988.1134 42387.15899 0 57349.70412 0 0 161330.539 0 0 0 1176274.917 1055622.157 0 0 0 919204.72 - - - - - 662.8941 23 4 662.8972_69.5 0 0 1523286.414 816159.5794 1481503.07 685031.1267 1078475.026 1312932.6 1597300.539 2066248.038 2044245.102 1675837.521 1056747.852 1251436.891 814339.3958 512805.1409 1210322.412 1247427.044 1501450.115 1251698.788 1616074.954 1984350.559 836976.5336 1659667.183 969456.8366 911043.295 1265162.601 1740949.462 1320992.863 0 1560706.606 1305459.038 0 460000.3017 1413432.721 0 1623719.519 743739.174 1468481.657 1161886.373 1313813.036 519677.8811 1814382.792 1005922.646 734234.6265 1488481.082 3651956.123 2134832.681 0 0 0 0 0 2117747.058 1024890.795 732675.2467 800351.1796 1460584.716 1153596.422 2386728.014 1800269.748 1334524.467 1938468.8 2506694.981 1445091.513 1604955.757 980229.8188 1570650.266 1051855.824 68692.77399 1236270.118 1070401.05 696803.7195 1914412.846 1326270.484 1416085.86 1308340.775 1251465.989 1151208.687 1152581.66 2173883.223 1079047.888 1603132.75 1171113.096 711213.8821 1465946.778 1341443.148 1004640.956 1231378.271 1446940.418 1917797.181 1337334.319 1142603.556 1118514.977 0 0 0 0 0 0 625644.7567 437105.4234 1591566.064 1727629.289 1113900.183 1211861.706 1668125.507 913460.1309 1718650.65 1060469.497 0 1687562.314 1358799.716 2039303.893 1105919.791 1158290.166 1147857.641 1230068.731 1845667.596 2946883.747 1267238.898 0 1328556.879 0 1207238.036 1100552.454 1436473.359 1025581.062 2081823 1431765.696 1227146.464 1742796.978 1627294.052 1041092.154 1679908.414 1357923.371 1507640.192 1523228.214 1810317.203 2267595.044 1544969.238 2435800.413 0 0 0 0 1588255.754 0 278750.7242 414325.399 1794630.598 1388579.613 864760.2112 1280503.214 1533060.459 1426599.1 0 0 1686608.194 2064954.556 1218605.413 1977464.029 0 0 0 1402831.059 1551401.093 907721.6565 796249.6418 1106234.998 1372772.699 1538667.851 912046.852 1966911.891 2184905.09 1650627.09 2264758.207 1564730.564 1764123.293 1151634.088 1775986.273 896055.6446 1565265.953 1733463.887 1239712.732 711798.5648 653249.4819 0 0 1487247.153 1215777.381 - - - - - 662.8972 69.5 4 662.9308_60 0 408138.2333 1134018.851 0 0 0 0 0 0 0 0 0 0 0 0 405424.4628 0 0 0 0 0 0 0 0 0 0 0 0 335271.2409 0 0 0 0 902565.5986 0 0 0 242536.6326 0 1866352.603 0 0 0 0 0 0 1420915.285 383405.741 418483.1769 951501.4774 1908489.143 2108751.01 87708.96476 80532.99599 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1808554.046 0 0 610963.9679 0 0 0 0 0 0 0 0 2016346.152 0 0 0 0 0 0 0 0 0 0 0 0 0 2276993.4 1255561.747 631590.1692 928991.7283 1238581.812 821761.0726 0 0 0 0 0 0 3993742.485 0 0 0 0 0 0 0 1106926.317 0 0 0 0 0 0 0 0 0 0 0 0 678104.2572 0 0 0 0 0 0 0 0 0 0 0 918010.4408 0 0 823213.2765 654302.1871 734557.3665 540116.5713 908051.4031 959899.2364 214009.4365 0 0 0 198907.5275 1897884.197 883225.9403 1441469.928 0 0 1196297.48 0 0 0 0 0 0 0 414458.9483 0 224417.8966 4772557.332 0 0 1136128.249 0 0 0 0 0 0 0 0 0 0 0 0 0 0 484021.7902 463907.4737 734934.2698 0 - - - - - 662.9308 60 4 662.9612_24.3 909415.8964 0 0 0 0 0 218571.3552 471486.1161 518349.8303 447848.4155 577931.9548 479697.1443 1175792.115 696801.6346 903125.8381 755599.4242 760813.6542 609896.027 1127618.81 695481.2784 471352.9093 510104.7316 0 785749.1156 0 0 490456.6101 893774.3894 385459.6024 23015776.84 1113789.673 498155.8686 0 546701.3482 557762.1264 12293748 597195.9533 414352.7018 610328.7716 514924.5464 642153.7219 578717.8276 390662.7121 330048.8856 0 0 0 0 0 0 0 0 0 0 2074139.17 1595973.102 0 1435337.767 1731925.506 823884.0385 2470714.086 3243551.457 2507959.608 0 362635.8082 3021111.854 1847985.27 587417.2765 1324439.242 0 4879811.461 2999923.697 0 0 0 1775543.66 2065973.485 1125142.69 0 0 2945987.874 0 4867700.738 1591682.752 2466454.182 2259813.962 2422608.492 0 2105568.083 803854.3954 523248.7094 1511908.69 0 0 0 0 0 0 0 0 0 0 2083032.955 1591811.438 0 0 1134951.729 4523496.942 8833933.707 2046884.1 976309.6723 341802.494 1310597.789 0 2343729.555 1061165.274 0 2430331.968 4679240.597 342902.749 0 0 726551.7988 1447918.764 2599213.472 0 1496767.725 3059604.264 401034.5042 1517703.093 0 1422732.221 3792392.097 3550678.71 1620948.77 0 0 1083311.2 1728490.019 2782403.84 0 0 0 0 0 0 0 0 0 0 686964.6792 437426.1617 266692.6888 423931.3724 473714.0145 563571.3724 16909235.46 16188005.08 703624.4806 460559.9876 551193.1041 388076.0966 0 423301.803 891666.3324 676054.0622 975274.076 0 0 556334.9527 791551.1973 989121.6085 401789.1905 610643.8131 892542.3152 689342.8735 715992.6114 1174219.172 1305081.488 743567.8682 692650.5035 856317.3618 779074.6631 520174.9722 161058.194 0 0 0 0 0 604109.0781 - - - - - 662.9612 24.3 4 663.0323_23.7 0 0 0 0 0 0 56796.45198 314287.8807 208275.4847 282892.364 0 0 468433.704 856457.5837 0 1492702.125 307319.5425 0 563760.1024 836511.211 78235.99367 188321.5346 0 1348029.492 0 0 186102.0235 436768.001 0 0 207146.6775 159675.7262 0 540921.5673 262125.0406 0 0 133594.0897 0 148580.5523 72269.81282 0 226314.9657 0 0 0 0 0 0 0 0 0 0 0 245828.0253 216755.2341 0 165591.5002 0 372664.9411 0 0 0 0 440446.2755 602753.118 373970.5334 361122.864 0 133381.9944 467017.349 202848.9403 0 0 294972.2592 188468.1418 954157.6999 205669.5656 180890.6038 160916.6134 540742.822 238585.5626 565274.3709 227341.9237 517208.6376 227135.0046 0 120757.2636 681469.4186 171384.343 0 218076.401 0 0 0 0 0 0 0 0 0 0 143777.3428 1591544.07 409236.3353 144575.2102 236956.1894 273426.5787 292450.3271 1136444.997 428866.5782 0 342971.4315 321541.8845 329123.1769 508848.4588 285551.147 468043.2414 192679.8719 971889.6172 0 0 402989.7744 102925.5573 492161.5438 373067.5301 402803.0583 182837.8074 59145.74481 856432.5749 269751.2441 188174.7375 448822.5763 227828.3914 0 191791.0858 80663.77122 245436.4685 349785.4584 332476.7479 0 0 0 0 0 0 0 0 0 0 202131.3309 182287.7707 297898.4775 282977.0768 265184.2569 218796.0523 0 0 171210.3277 0 665685.7943 0 0 237677.9212 260702.3621 153274.326 154233.0822 0 0 235069.0018 283627.9029 884735.4835 191505.3825 368162.1737 209279.1881 161787.0038 274822.2257 0 0 0 212615.7566 0 394725.8324 554943.3944 117831.4851 0 0 0 0 0 0 - - - - - 663.0323 23.7 4 663.0662_23.8 0 0 0 0 0 0 0 300079.8423 231212.3671 0 223161.0736 207329.3605 365875.1872 1639616.042 460964.2353 0 199033.369 377482.3902 384027.5567 0 206771.5043 207237.7975 0 255291.8528 0 0 363187.1131 384498.5128 0 0 628324.2748 227366.8261 0 208664.0187 195026.533 0 0 345456.315 169475.6804 296163.7214 615256.1966 386399.2934 136292.3504 0 0 0 0 0 0 0 0 0 0 0 407509.8697 538526.468 0 152973.9502 497981.7294 598663.4762 528168.5768 0 262831.353 0 97734.26043 590707.4061 247169.8811 221851.59 390215.1594 0 526145.2547 505767.8244 0 0 0 225697.3002 688692.5219 145757.9007 94200.93682 400793.359 283168.8361 151604.1631 210854.345 357815.241 211150.9524 813654.7333 717947.8023 0 216130.3621 0 302324.4835 234430.1422 0 0 0 0 0 0 0 0 0 0 113453.1356 221831.407 157923.353 387219.2607 554202.8531 808591.2064 538414.7837 289413.5853 225204.7341 311670.9227 248576.3454 0 352129.0919 256254.7141 125901.6939 612105.841 290484.8206 350036.2812 0 0 201164.3692 364513.5652 356141.14 0 423402.4207 301195.0454 169418.9139 284744.8438 209648.411 158112.7701 329735.3079 636292.1114 173234.2142 229262.895 780000.3381 364519.9501 692557.268 341457.8856 0 0 0 0 0 0 0 0 0 0 131855.4581 81825.20126 191317.2701 228789.6052 237377.2513 246285.0878 0 0 279187.8919 535599.8822 206194.788 398385.1256 0 200772.3256 732665.0435 452891.5419 314704.2546 0 0 137892.4927 232074.1784 264587.5506 461374.4863 332631.1338 89090.54127 353342.7873 360105.8104 1265739.066 634835.3708 544519.4688 279508.0822 1276536.151 334991.2258 50779.33288 0 0 0 0 0 0 0 - - - - - 663.0662 23.8 4 663.1276_23.8 0 0 0 0 593200.5613 0 363243.9307 614021.701 572365.5306 367643.5456 656947.833 1235821.878 768993.4926 557743.5039 619048.7901 487617.941 604079.2111 372805.6145 796346.1439 542952.4014 454059.8627 651736.655 0 636104.2433 0 0 384386.665 1253620.422 374253.3511 0 1172037.283 594600.8724 0 519862.4208 647322.167 0 662413.2559 466764.8102 494457.2965 604335.4204 341678.5774 395384.2992 378431.8347 520179.2447 0 0 0 0 0 0 0 0 0 0 933494.0582 393441.3319 0 417297.0489 649986.9323 592597.9538 722342.1623 535397.9949 628949.8679 325058.2857 496369.5129 1268079.129 985357.9485 247016.4689 572031.0916 366238.305 961473.6439 981463.6339 0 0 348540.4437 455684.6565 805919.9477 582162.1977 648766.1988 394560.0887 644399.122 330063.4634 1176890.213 824463.0634 787690.8689 489461.9794 644558.2739 285743.7143 690854.8347 514274.3144 515705.4014 396628.6366 0 0 0 0 0 0 0 0 0 0 391003.0384 536365.5754 455302.1985 286310.8741 671731.6888 631829.5064 1233826.334 752517.0941 457186.4958 433627.955 651915.8147 456733.6615 1333871.671 541609.3488 429841.5726 656070.9165 612759.2111 791874.7899 0 0 778243.632 597444.2452 571582.0378 632140.6416 639617.835 667647.1351 461257.7841 574507.0703 417950.601 581752.4197 696018.6235 1001739.087 885130.3244 307591.9777 516708.8868 500808.4319 695602.5707 897793.4056 0 0 0 0 0 0 0 0 0 0 568828.4056 282412.8328 221091.5794 292250.7497 623058.9604 388341.2171 0 0 537148.355 860103.485 601693.9955 372957.1834 0 425514.9271 789152.5904 770854.2516 679570.0562 0 0 943061.7051 557192.9454 825612.8785 622338.5442 835809.0606 677998.6628 752494.5181 556202.0817 1189090.061 513689.559 707280.8232 635309.5333 1195913.42 509594.1832 453623.594 345206.0046 0 0 0 0 0 0 C01608;C12390;C12399 Piroxicam;Dehydrorabelomycin;19-Hydroxytetrangulol 2M+H;2M+Na;2M+Na Multiple InChIKey=QYSPLQLAKJAUJT-UHFFFAOYSA-N;NA;NA 663.1276 23.8 4;4;4 663.1746_24.3 0 0 0 0 0 0 0 0 0 229183.3785 1230492.945 0 480029.3276 526567.6451 343578.8027 201767.4726 331366.3043 0 236923.212 119394.1826 0 0 0 0 0 0 0 0 0 0 285483.2471 0 0 200931.8446 0 0 349347.9087 399481.4055 0 150079.5403 385565.6871 0 129122.6282 0 0 0 0 0 0 0 0 0 0 0 864678.7748 0 0 0 0 0 1894381.828 2047472.354 341316.8414 0 0 0 0 0 0 0 617784.4996 0 0 0 0 0 581998.7875 0 0 0 0 0 0 0 928314.5275 0 168017.5203 335370.7056 0 0 585633.8816 178956.2207 0 0 0 0 0 0 0 0 0 0 770247.2673 490522.2184 806539.2666 244898.5418 0 399663.1352 772187.3624 0 0 996017.8134 0 0 0 1632750.912 0 0 453312.1112 0 0 0 54272.74189 1060053.172 1205813.891 0 0 0 0 1075686.978 0 0 0 11599.8157 0 0 208805.1349 105369.0416 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236386.4069 286674.7881 113258.266 68045.19542 0 0 211857.6054 0 101559.6133 83077.12555 2319876.336 6232910.266 4950814.954 0 157934.701 0 0 86912.70043 0 85951.48433 104500.9893 78391.39406 0 138450.6044 101980.1298 0 0 191189.0954 0 0 130861.1526 0 180962.3334 0 0 0 0 0 0 C02947;C06883;C09181;C11586;C15624;C16938;C18358 4-Coumaroylshikimate;trans-5-O-(4-Coumaroyl)shikimate;Cefoperazone;Chartreusin;alpha-Naphthyl-beta-D-glucuronide;1-Naphthyl glucuronide;GW 2433;Coptisine;DHKred-OH;Hydroxylated dihydrokalafungin dihydroquinone 2M+Na;M+NH4;M+Na;2M+Na;M+2ACN+H;2M+Na;2M+Na Multiple NA;InChIKey=GCFBRXLSHGKWDP-WTKTZPJXSA-N;NA;NA;NA;NA;NA 663.1746 24.3 4;4;4;4;4;4;4 663.2678_23.8 0 0 0 0 0 0 161187.6491 174267.4149 204984.1961 131148.1351 231832.8698 307573.1498 243346.3141 199137.381 237560.5424 482103.3669 246845.6098 196484.056 220938.2992 178628.8743 0 208338.6364 0 252556.7948 0 0 168973.9156 333163.2705 186522.6047 3168796.644 281265.4262 245650.848 0 241632.782 217743.6314 0 172136.5896 0 148493.379 176356.5305 196272.0726 102871.8124 179192.1024 109705.724 0 0 0 0 0 0 0 0 0 0 314320.4002 99851.91572 0 113020.1442 153143.7446 177661.4605 283247.3743 0 159566.3438 0 0 298393.8985 219169.7773 335143.9301 237349.9496 0 550639.1136 623404.4417 0 0 169697.6064 319129.96 413138.6668 534669.4809 92783.25627 0 361421.2705 1321180.301 229973.3408 641284.8082 339549.3253 0 116663.0555 304769.7473 388921.3599 353592.5401 306713.6588 170705.6052 0 0 0 0 0 0 0 0 0 0 107710.569 309228.5774 51436.26482 0 399870.8101 753677.8162 426489.9883 406147.3961 0 0 248518.5629 0 418298.3374 0 304448.7364 434119.8571 190846.7306 114887.2578 0 0 526837.5999 286270.1451 241855.3885 0 222971.1059 189141.2726 632894.2054 434423.7647 77887.62351 246866.7356 261189.2756 418037.3344 269573.3268 0 0 133875.4501 124903.2482 326623.7127 0 0 0 0 0 0 0 0 0 0 193386.3832 56772.16556 0 446593.9651 324349.4727 0 0 0 396061.9785 243860.3337 254921.4768 222292.0281 0 373377.5342 526292.7586 212185.3142 301963.3864 0 0 369620.7553 354288.1592 911137.1756 144004.0381 264238.9004 206137.1667 301851.0075 0 603220.0671 250564.8162 446243.6384 0 775159.7717 0 0 0 0 0 0 0 0 0 C05349;C20164 Ciprofloxacin;DPDPE;25-Pen-enkephalin;Enkephalin penicillamine(25)- 2M+H;M+NH4 Multiple InChIKey=MYSWGUAQZAJSOK-UHFFFAOYSA-N;NA 663.2678 23.8 4;4 663.295_23.8 0 0 0 0 0 0 10958.80338 375407.6359 232274.3212 735431.3894 200938.4427 167826.7102 359331.1691 505430.3654 552436.3307 419917.3355 277492.7397 1126122.153 434568.9669 320595.9781 758977.5634 355530.5741 0 315685.534 0 0 204651.462 1518848.395 297933.9132 0 1051958.172 180021.6878 0 440437.2555 274878.5928 0 270873.0181 871808.4885 366296.1824 758182.939 413214.8107 366371.8269 211747.7196 278519.0698 0 0 0 0 0 0 0 0 0 0 355544.0321 342972.7997 0 287242.7223 464858.3231 334968.9852 398059.3901 301203.2921 664364.2046 607815.8479 564964.1979 685085.3653 438124.5153 284977.3299 375916.2361 246675.6186 451271.6205 429099.16 0 0 347816.3268 458780.5737 439142.0788 360151.8512 338948.3893 644626.905 457459.8972 301440.8841 683364.4458 513060.6073 477066.1549 650898.7053 482114.6182 261307.7259 437823.9143 359279.1455 348062.92 352112.6596 0 0 0 0 0 0 0 0 0 0 135221.2923 399389.3448 0 387445.8973 789482.1009 386806.7608 839089.2512 628210.4887 581251.1896 0 1320638.993 96875.82369 672616.2652 1337474.223 169144.2023 524556.6988 367572.5013 624168.2678 0 0 556701.5759 1032361.829 998093.9545 697559.2169 417289.3993 317933.6058 1028335.934 716194.2481 146253.1993 331281.7024 516977.1568 488212.3866 971334.2709 220603.1554 0 423599.7384 220890.0715 871741.4467 0 0 0 0 0 0 0 0 0 0 301927.8553 230079.5537 83346.13993 51347.71579 404885.6649 349343.9655 0 0 475444.7183 172536.6205 343091.7086 270899.3517 0 262221.654 519370.82 711005.3721 578990.8753 0 0 347570.8229 578237.9612 797229.8144 333316.1888 459462.9861 238177.0044 840237.5826 252349.7816 1248458.159 192636.7844 432718.3337 0 810402.8273 448764.8694 92509.01108 0 0 0 0 0 0 0 C14307;C15010;C15657;C19512 11beta-Chloromethylestradiol;Org 4333;16beta-Chloroandrost-4-ene-317-dione;BILA 2185BS;Prednimustine 2M+Na;2M+Na;M+2Na-H;M+NH4 Multiple NA;NA;NA;NA 663.295 23.8 4;4;4;4 663.442_28.5 12757.86774 0 0 0 0 0 0 0 0 0 0 0 356956.8483 47367.37917 0 206598.8839 0 0 0 106297.5535 279490.1005 0 0 2357005.076 0 0 0 739565.9573 432551.7155 968193.0175 193810.7489 0 0 0 0 3790496.95 0 0 0 1767652.971 431861.6219 159465.5061 181911.7704 0 0 0 0 0 0 0 0 0 45921.13018 0 0 0 433114.2951 333943.7041 0 252693.0548 0 0 246889.1441 1293554.487 0 0 0 0 0 0 0 0 0 0 0 0 0 0 135092.9453 0 0 0 330992.8758 267159.4271 3127707.509 191874.3451 359296.4248 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1717603.314 0 404470.7531 0 0 0 0 0 0 0 1043774.258 0 0 0 0 0 0 0 182487.0107 1491549.027 0 0 86175.24364 158134.5523 0 0 0 0 468978.8957 0 0 0 0 0 0 0 0 0 0 0 0 47740.26759 0 638132.796 0 0 0 0 0 4387110.776 0 1067979.9 153287.8022 372241.56 0 0 0 0 0 0 0 0 0 0 0 252127.1326 226429.653 0 0 0 466972.1754 241603.9307 0 1566116.796 209277.9262 293673.1463 0 0 0 0 0 134421.9248 268349.9251 0 C09888 Megastachine 2M+H Unique NA 663.442 28.5 4 663.455_28.1 47328022.8 25621984.97 12854794.25 11308584.38 24847830.16 24675498.65 57639196.78 52503082.78 46191432.19 45402698.46 44244734.99 46047365.7 43500684.82 50492418.34 56251882.31 51164942.35 57924428.09 62756139.93 59859503.63 62550420.23 56283269.77 52653905.06 66823326.82 59412038.19 26315600.2 29102431.12 77760980.11 39902014.82 56032870.17 56157056.82 62874483.89 67022810.58 70626774.99 65055193.41 48889865.11 56556732.92 66572180.9 49865345.72 78898098.69 70931623.97 80527959.61 63374752.28 74301267.24 62232144.88 46175797.31 43716543.28 18232658.87 18413033.46 50927105.93 27843917.97 13415953.88 12944948.61 28451769.97 29246680.47 31843909.36 53878995.76 47305684.3 47872775.92 49899337.25 52933473.97 56468022.3 43205878.08 44853622.84 44584905.19 59907596.87 63720900.06 55907767.05 54015744.19 67748257.86 66805332.16 72159854.04 69695600.76 34303957.65 33919813.61 76130835.38 62908375.93 52707696.72 86294691.71 61827181.03 58260846.65 62942127.35 83297609.76 72601547.87 60427667.11 56662905.22 66101755.92 73218907.18 67596230.6 52918045.73 73327731.64 71684680.23 62389762.05 43709988.21 44007037.15 19109169.74 17049024.78 43337395.64 43353250.78 12623399.52 11565209.31 30762440.56 29815905.67 45034295.85 53550100.61 59652118.93 66216066.78 56623048.36 62185134.29 59406120.33 49209315.15 53401768.61 53765819.17 60720691.71 47939549.84 50511400.66 51253111.99 72412199.11 55156795.52 42747244.96 66451213.11 33686415.38 33300301.23 48280632.47 52310299.02 57351728.87 50128663.08 71792382.82 51544431 66074088.68 73695516.29 63603075.35 72295655.44 62835937.58 70273929.84 69375285.5 88456180.34 93137145.7 65206391.79 61578510.81 51147366.37 52825800.17 47719426.98 13369240.92 12930551.95 56976733.89 33828351.57 15838754.24 16017434.73 35161401.4 36174367.33 47765289.42 61125828.48 57128178.46 48043584.14 49494349.15 52340136.16 44107783.66 36890533.4 47888905.44 51524025.75 54631257.89 47929425.29 41076361 39464892.39 53724118.43 46114791.1 48601203.43 43924564.44 39234911.24 49963976.83 49676573.74 50734616.22 58906150.47 72709736.45 46314105.85 60690622.39 60033530.19 60473683.14 50982950.04 76858989.96 58558112.89 80919039.34 99298783.83 71741242.96 57186833.43 54872028.49 54898197.53 22124911.42 20289135.96 51083800.52 94697053.2 C04932;C15967 Lipid A disaccharide;Tetraacyldisaccharide 1-phosphate;2-N3-O-Bis(3-hydroxytetradecanoyl)-beta-D-glucosaminyl-(1-6)-2-N3-O-bis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl phosphate;23-Bis(3R)-3-hydroxytetradecanoyl-beta-D-glucosaminyl-(1-6)-23-bis(3R)-3-hydroxytetradecanoyl-alpha-D-glucosaminyl 1-phosphate;Phoenicoxanthin;Adonirubin M+2H;M+2ACN+H Multiple NA;NA 663.455 28.1 4;4 663.5223_42.6 0 584466.2885 0 0 153603.2208 172094.7628 0 42295.19375 0 0 0 0 0 284524.937 872252.1834 21241.04207 0 756480.916 0 0 0 0 335755.195 0 55986.16883 92524.35868 0 0 0 0 0 0 0 0 443267.9728 0 259692.435 0 35316.14049 201943.2918 0 0 0 0 0 0 0 299060.5285 0 0 0 580246.0112 152515.9069 0 648048.6158 137227.2851 0 0 43583.85601 0 0 53337.86264 1067659.795 0 0 0 147068.8078 0 0 0 0 0 0 0 0 0 168082.387 359370.9845 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 97635.26635 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102576.3447 0 123816.5283 147381.7094 0 0 0 0 0 0 0 0 0 0 0 133229.0052 0 153005.6461 96991.25237 0 135504.638 0 173133.9095 0 0 0 131038.7491 0 0 0 131237.8265 0 118183.2851 0 0 0 0 0 0 0 0 - - - - - 663.5223 42.6 4 663.5307_40.4 5469140.738 8277571.531 10157952.53 10568311.71 2506787.348 2405830.853 5607117.679 6406562.902 6044662.239 6467421.952 6673291.212 5219372.696 7844950.531 6464559.269 10175031.26 4473683.924 8465262.443 7965967.203 6549343.434 5962224.106 5811592.222 3577580.299 3105334.044 3772541.405 1204449.617 1357777.793 6474759.967 5008594.344 6175246.605 10332267.48 4226027.401 3527682.757 3063412.494 3674488.286 3900725.484 7352372.209 3559311.823 2731568.94 7728319.667 2546425.715 4980937.825 3602644.518 2418005.617 3203290.857 1455276.583 1390094.723 3991521.371 4390977.518 3912545.163 5917492.391 7302408.432 7500952.192 2552520.581 1864205.565 6727870.922 9979654.019 7112467.27 10241626.42 9802845.678 9302277.617 9563457.351 9687594.072 7830200.924 4597654.791 3285782.007 5141372.863 5947072.178 3080752.872 6463447.581 5363050.262 4363107.935 3584833.061 1689452.933 2063224.116 3446497.173 3532442.116 5437652.89 6354023.125 4492927.417 2978353.779 3596019.937 4609508.732 2952534.199 4404004.07 4494292.487 10178723.77 2656191.186 4193922.405 3337948.263 2190964.682 5391222.067 5678190.072 1436491.25 1249775.28 3874285.892 4695643.372 0 5869255.061 12514692.21 12500233.68 5843333.851 6024219.473 3678085.466 4350188.663 1632737.925 5531839.001 3199495.653 6174506.318 4595138.057 1648252.417 1643416.223 5661327.451 1608838.109 7644095.197 6639035.532 5891355.014 4958800.238 1676643.004 3681257.448 3486370.03 4824380.146 4878677.448 4882193.487 4984689.723 8247903.125 1634285.901 3593226.854 1814147.562 1651984.242 3439581.777 3836035.337 5877494.887 1698134.16 5900070.173 1631296.065 1894090.94 4507332.275 6091392.871 3899347.821 2739356.29 1892211.489 2553639.124 8822329.596 9596536.293 0 5859804.133 3459300.652 5926351.931 2984312.761 3443050.144 6100765.393 8127893.881 8417225.223 9076237.352 10904365.64 10912955.99 4908197.091 4363981.307 4455129.261 4978725.045 5631259.226 5435290.31 0 0 0 6004918.855 10970344.69 2430127.381 2761578.146 6126109.757 8572500.524 4958468.337 9393092.017 5421982.171 5163025.237 92597.18593 3985834.071 5871388.941 106346.22 8073972.623 5266639.789 7216648.467 4609536.714 2984959.635 5640419.9 1615244.637 2204149.452 3212643.271 4162557.76 1881239.319 2102402.128 C05484;C08488;C10809;C14878;C14982;C15047;C15198;C18042 Pregnanediol;5beta-Pregnane-3alpha20alpha-diol;Pregnandiol;Diol;Giganin;5-Pentadecylresorcinol;Cardol;6alpha17-Dimethyl-5alpha-androstane-3beta17beta-diol;6beta17-Dimethyl-5alpha-androstane-3beta17beta-diol;1117-Dimethyl-5alpha-androstane-11beta17beta-diol;3-Ethyl-5alpha-androstane-3alpha17beta-diol;5alpha-Pregnane-3alpha20alpha-diol;Allopregnane-3alpha20alpha-diol 2M+Na;M+2ACN+H;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na Multiple InChIKey=JBSVQUOGNMYMSF-CIQUAOMQSA-N;NA;InChIKey=KVVSCMOUFCNCGX-UHFFFAOYSA-N;NA;NA;NA;NA;InChIKey=YWYQTGBBEZQBGO-VSEBTODINA-N 663.5307 40.4 4;4;4;4;4;4;4;4 663.5664_52 0 1343285.692 0 0 0 0 0 0 0 0 0 0 0 1269434.875 0 0 1698218.527 0 1616964.933 1605092.705 0 0 984783.8493 0 637688.2845 13627.57935 1987131.26 0 309011.8437 0 664312.982 0 0 754827.9095 233179.9187 0 308199.216 0 0 599362.8407 0 0 0 0 0 0 1138053.95 0 0 589652.1476 1470077.368 0 340207.2548 304556.4728 531547.5032 0 0 0 0 0 0 0 0 0 0 0 0 2230580.878 4355718.493 423609.0136 0 2841457.356 311077.268 383407.1444 482974.4595 422466.7558 0 0 560247.9516 537443.1687 0 789617.0316 978192.1973 0 1230781.58 0 1049905.804 510403.5643 390176.6905 740991.5013 1778532.749 504512.0483 331871.2958 491638.9088 0 246710.1121 0 239739.2872 0 3292440.288 179038.6748 204952.4636 296692.2231 126230.7227 409796.3175 789427.8791 0 0 601132.2042 1045206.086 401785.4679 804690.0626 1173612.237 0 0 0 1329374.804 385693.8102 311223.0652 0 744510.9159 192301.1901 971446.6257 0 0 1341594.388 0 483635.2867 886250.2578 0 135710.224 1486011.495 0 3731037.347 227452.3712 1076716.796 0 0 0 406841.1064 294494.6177 637734.3684 0 1561134.788 0 0 1648797.582 0 156000.6348 0 388364.801 0 1243282.908 0 0 0 2935374.979 0 0 0 0 0 0 0 0 0 0 0 264494.3707 487431.8133 1891806.09 0 0 0 0 777621.3714 0 3102781.966 648265.846 0 0 0 0 210424.5116 0 94111.4892 368004.779 0 0 0 77407.22812 C15695 Complestatin;Chloropeptin II M+2H Unique NA 663.5664 52 4 663.628_23.8 0 0 0 0 0 0 301343.1373 352893.5482 644685.9102 550009.4432 0 272539.8003 174913.5707 327890.743 793454.5171 0 527633.1213 0 270836.9723 0 533596.8896 0 0 193693.0553 0 0 0 283913.1439 189179.3999 0 0 202419.6622 0 255037.0498 249984.2945 0 128591.2289 181010.4692 118104.904 0 198439.3016 329759.9838 0 111050.5517 0 0 0 0 0 0 0 0 0 0 282180.6044 0 0 161661.3279 0 270730.3962 1956377.937 0 347688.573 0 279881.8548 355543.7348 367975.5546 0 178928.776 210804.8401 0 434451.9282 0 0 597072.7842 130268.7441 509396.1196 0 155847.8024 281551.6467 151595.1155 73918.01197 598866.5931 314451.0052 489329.3144 343271.0117 709414.785 0 250045.9826 222248.0324 619394.5926 0 0 0 0 0 0 0 0 0 0 0 198692.0799 391315.3217 193908.3439 130865.0561 0 248094.8498 795638.8062 887461.1367 0 233114.3087 212250.5315 461477.0982 118057.027 160037.166 304543.2655 691213.7307 472475.1737 99684.33056 0 0 182822.7624 133974.8274 163100.3463 532171.9512 236976.8675 489006.9347 202951.9629 710541.8971 845438.4272 578704.0538 519210.432 304621.0748 545041.9441 201839.4551 228874.5284 299822.4392 65390.28614 637780.7218 0 0 0 0 0 0 0 0 0 0 188304.297 261360.9951 255100.5745 0 103019.2343 0 0 0 249304.4251 340002.5779 602160.7804 0 0 1174481.694 400925.7534 428031.8101 501331.0083 0 0 204598.0874 895822.6961 613986.2087 184968.6432 538097.3141 166574.4159 400690.0683 0 772112.7293 307076.3773 237875.97 273877.577 338467.9273 257364.2872 79638.42175 0 0 0 0 0 39239.58404 0 - - - - - 663.628 23.8 4 663.6636_23.8 0 0 0 0 0 0 146921.1502 299854.8202 624415.2331 253483.5639 744305.3689 597389.2793 307490.6929 1102787.485 1363722.107 367865.058 0 117037.1816 744859.5978 0 1038761.247 540449.2915 0 386734.4299 0 0 593428.8197 777170.3011 162108.9681 0 1447851.81 256180.5044 0 256755.9711 409155.8823 182913.6635 630868.6995 237372.0311 118909.4315 1005169.497 511546.738 320270.711 0 195530.4322 0 0 0 0 0 0 0 0 0 0 281890.1957 0 0 350219.3277 381088.9078 732510.3544 108852.5722 512291.092 276482.3213 1204553.77 541416.7683 841721.2725 969597.2791 289660.8471 409931.7313 525263.8584 0 1457795.377 0 0 612318.513 694897.3248 349303.4237 339755.9043 198226.7607 442682.7427 339465.6081 560629.4851 791438.0013 750230.1194 466249.548 477577.4799 740679.0555 112987.4321 1582836.122 171597.1356 648760.4332 630444.1255 0 0 0 0 0 0 0 0 0 0 199431.8488 319576.7331 311769.0334 467741.1648 729918.8166 1434564.51 2128548.962 1230514.894 0 475443.073 312806.0737 566434.7772 626253.0012 283374.7928 286210.9971 393447.5428 558045.5778 915451.3724 0 0 274562.2502 512538.0497 559895.8685 266956.2267 721753.7608 419760.4496 673453.3711 567189.4708 274796.6546 452805.8035 499861.4618 716447.9075 560173.6156 198805.5911 243837.7649 314321.4757 349938.5551 352481.0905 0 0 0 2176956.205 0 0 0 0 0 0 501490.4789 610753.439 140002.4417 669003.6528 1107123.429 0 0 621799.0979 591163.1462 404913.8447 0 0 0 205773.392 776555.9887 175151.6611 435197.2584 0 0 443445.7785 340464.2815 1775145.762 315118.2364 837819.635 977815.5693 1291051.071 1361973.619 1307089.376 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0 0 0 0 0 240521.5421 0 0 0 342686.117 833089.6103 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 708215.5291 433238.8168 0 0 1047430.382 0 700891.7395 0 0 0 0 0 0 0 664982.8965 0 0 0 289524.1061 0 0 504016.7238 0 0 0 0 0 0 0 0 0 0 0 0 0 977772.0852 0 0 0 0 0 0 0 0 0 0 0 394609.9879 1182841.548 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195303.0204 0 0 0 634152.5499 0 0 0 0 0 0 0 - - - - - 664.8894 24.1 4 664.9266_68.6 0 0 0 0 3175519.835 6792873.746 260788.3088 0 202530.775 233441.0602 0 24275.96451 381655.4694 205224.4368 129521.3629 115015.4045 198187.7194 164210.4375 848738.8782 5234193.355 116266.7697 253021.4692 3772658.92 260491.983 3726764.584 5805083.43 0 905248.8795 284448.797 0 622630.9015 0 2545040.034 294380.2908 0 0 403843.6211 348216.1053 214305.5216 269536.0272 255600.063 233678.9609 324613.5329 349255.2819 2802964.584 3804985.917 0 0 0 0 2519428.621 5438071.348 2268904.885 1876712.013 373272.8538 317525.7053 2594462.227 6465589.943 271003.7655 513248.8804 263675.3819 410051.8972 375353.0966 0 385879.7532 317836.756 0 385757.2314 291418.0374 355956.5301 482972.1109 7134376.25 3266270.984 3279827.245 404331.193 0 416592.2857 394246.1408 377875.82 414387.3306 0 284001.3036 306328.6103 439383.8319 496744.3552 0 561308.8418 0 497257.8079 510571.2158 449721.8136 723693.2235 2933768.303 4668918.618 2892104.157 2113973.161 0 0 0 0 709878.4429 585565.7699 416434.7649 319815.16 615953.6967 6967801.275 387418.6694 291895.8197 395652.3193 559504.7464 0 0 0 195919.7598 299800.7092 0 411606.5133 342134.0389 334499.3452 252806.6136 621013.3229 1975100.441 482450.8189 554192.0058 251815.4522 0 386162.1926 680016.7101 276141.9432 408305.3778 519439.2419 322344.5294 304929.7699 402751.9456 420525.6351 882969.2132 5187852.155 2938410.409 614153.7227 676708.6978 6001910.249 8814880.95 0 0 0 0 0 0 683556.6135 2696119.053 614681.6043 0 0 0 488333.6909 0 659511.1429 0 471004.6666 0 718540.9461 565407.2359 0 0 0 597015.3623 472918.0611 7719790.722 4589686.193 800356.2567 450012.5709 541498.1486 513547.3391 201376.0176 1495453.351 539293.5729 762455.2204 324663.0753 0 504550.9322 569055.3455 399642.2446 668454.6078 446615.6482 0 4785886.529 4284479.915 0 0 0 0 C18820 Dichlofluanid 2M+H Unique NA 664.9266 68.6 4 664.9644_24.3 0 0 0 0 0 0 0 494102.428 652734.1745 0 0 0 918430.8247 384554.2435 920991.1146 410261.4907 0 0 603196.6973 0 908977.0774 0 0 546172.4384 0 0 398550.0636 531210.1443 0 0 0 467266.3409 0 414423.7357 1220295.848 0 0 0 172338.8101 334494.6074 0 0 446567.186 0 0 0 0 0 0 0 0 0 0 0 308489.1811 578019.6406 0 0 0 480095.8073 0 363951.763 0 0 0 0 1342844.822 366880.0394 306570.7408 72888.22397 515803.2 0 0 0 16928.06781 0 303629.8103 1122327.234 0 0 967451.4855 0 827986.303 296533.8411 914946.3294 0 267051.3238 867365.1701 328390.5694 0 630658.7937 0 0 0 0 0 0 0 0 0 0 0 0 612513.3893 0 0 686950.8168 1235685.278 1253251.265 607889.8216 759484.7687 639468.3752 0 0 836749.7777 1645534.192 418261.8233 0 0 0 0 0 134669.012 383777.6348 448788.6511 594629.3017 349561.7902 223415.6467 923347.7619 324749.5676 321556.028 238120.438 709395.6117 367703.207 519760.207 0 0 71731.25163 817417.6204 0 0 0 0 0 0 0 0 0 0 0 0 436981.9184 583303.9427 318756.8043 0 0 1737898.337 0 0 0 633267.4592 399371.0765 0 0 566433.7216 334494.8561 505708.4136 0 0 259906.49 0 524998.5762 333812.7438 0 0 0 830258.048 0 0 468180.3202 0 547647.3575 0 305908.0889 0 0 0 0 0 0 0 - - - - - 664.9644 24.3 4 665.0328_23.6 0 0 0 0 0 0 0 396806.0211 211849.1584 179479.522 0 403457.2131 783322.5435 451270.4593 534600.3416 307019.8492 0 345144.3191 663366.0458 509320.1384 242080.2707 200689.9298 0 490944.5005 0 0 1194070.848 224693.0392 163948.3026 0 303817.8522 169842.8484 0 189641.4675 211129.563 0 186941.7786 267136.4325 302571.0552 324777.5883 0 217461.7711 370322.2468 0 0 0 0 0 0 0 0 0 0 0 209556.62 202286.1339 0 146974.2404 185013.5534 276696.8074 349255.5479 189104.9025 528789.5219 401772.5341 577664.7578 735547.2954 194055.2221 463804.7466 363094.9091 166293.0872 309198.3645 445159.7066 0 0 205800.1036 218885.7953 224799.4985 429544.7258 261440.0268 372995.2524 338988.7225 389565.039 319359.2976 318869.1757 415438.8589 444352.2034 267357.8711 153656.1069 274284.6506 335302.308 354981.7212 239061.5418 0 0 0 0 0 0 0 0 0 0 146625.086 418154.9968 151729.5139 451841.7282 469322.6543 551977.6884 313592.2434 203503.9662 348535.1629 111726.8162 172008.2276 226997.3035 1029959.012 322394.0802 183133.5864 1074746.49 716839.3659 143097.1253 0 0 613676.3741 315367.5045 383399.196 359663.2039 491677.5021 0 199088.8482 426747.9422 218112.7937 261974.3019 176259.1039 339274.2069 534264.5205 0 125375.7532 0 0 449848.7404 0 0 0 0 0 0 0 0 0 0 257005.7376 356352.2687 296476.8658 187307.6686 444470.6563 178857.5988 0 0 282149.1016 400820.9473 504975.7712 62067.43351 0 99952.23805 235506.0622 0 470023.8876 0 0 476257.157 160535.3501 736498.7367 218275.9643 0 499429.3734 211358.4996 104582.1697 939607.4297 0 470988.5284 359485.5351 352427.9433 560477.9829 344899.31 184452.3624 0 0 0 0 0 0 C18969 Chlorphoxim 2M+H Unique NA 665.0328 23.6 4 665.133_24.3 0 0 0 0 0 0 280046.6604 458799.4899 515728.3765 429028.9511 449642.3096 650604.1615 820415.4683 423515.6759 1095683.014 546756.4118 607229.9806 506648.1445 1186992.247 475556.9981 517308.8532 460020.8747 0 874139.5275 0 0 805462.5317 1475605.928 169219.5686 681335.541 1406327.521 626483.2449 0 561523.7275 713202.9198 1132392.058 638850.315 447774.9644 318011.1762 585447.2111 717625.4197 320035.6241 382461.4176 622798.1658 0 0 0 0 0 0 0 0 0 0 683374.8353 331617.2404 0 643876.4323 461160.3186 920798.8881 590188.7623 478836.2549 688418.499 406065.381 437814.8119 1023933.198 500152.678 572931.7337 657415.6562 302575.5724 2119432.974 855366.2605 0 0 269442.1919 643010.7991 794236.0264 535021.4159 624773.5921 476631.2628 1140177.188 412500.3577 1128109.868 429679.2503 940121.8184 720324.2021 677476.5839 286046.3138 633800.1505 426276.8535 535419.4599 654588.8482 0 0 0 0 0 0 0 0 0 0 450473.5522 490375.2005 332473.3865 283923.1704 800262.975 1377464.888 1661516.349 645629.1573 615093.1377 473484.2521 800877.4838 483009.5405 912407.6119 945336.918 805445.681 721416.4299 835931.8321 527161.6754 0 0 420565.715 773408.3778 961084.9123 381476.0387 729446.8694 875710.82 629346.283 859279.5466 232299.2039 272481.9658 1127528.72 856743.4914 687107.2942 527321.335 110846.4479 457186.0955 873250.774 672515.1234 0 0 0 0 0 0 0 0 0 0 702698.0952 349182.299 532601.9463 438704.0049 632062.8348 499794.4726 898207.4759 1448603.278 498671.7642 645294.7558 484025.7061 357650.4249 0 782290.9905 1016599.587 515390.7094 713416.9505 0 0 486389.2629 752568.3088 1469128.503 509790.0689 887894.1415 513227.2568 485117.0455 777305.5882 1180754.842 727125.4787 615428.1306 1017683.337 941895.4567 491559.5908 304401.9669 299658.4099 0 0 0 0 0 0 C12040 Telomestatin M+2ACN+H Unique NA 665.133 24.3 2 665.1754_23.4 0 0 0 0 0 0 539524.3585 1357955.941 0 407777.6209 0 421682.2631 505995.6937 64222.95263 2410146.863 112617.8406 0 0 0 481198.0122 0 0 0 795176.5568 0 0 0 0 503370.675 0 0 0 0 234710.4846 131466.6307 0 0 64311.9045 219592.0434 0 0 0 76118.29572 200678.5098 0 0 0 0 0 0 0 0 0 0 345892.2319 138164.7269 0 1475364.523 218154.6798 0 425628.1237 124563.8944 529473.0723 0 264776.1368 143787.0814 132290.8187 141299.9573 203165.9133 55689.73943 381214.6578 643180.0192 0 0 255274.7548 207488.712 494226.2797 0 233498.2124 0 192026.5061 131198.1054 523066.388 867940.4793 423560.3258 0 0 792797.3261 0 135876.9239 163010.8951 0 0 0 0 0 0 0 0 0 0 0 0 0 0 39704.44699 449641.2649 483176.225 527768.8407 254010.5739 403654.3498 0 1088861.07 209782.4483 362847.3755 0 291520.91 149460.5875 334573.4927 234408.6217 0 0 213241.3593 389193.3305 136054.9667 552212.1449 158925.4713 0 1151868.86 486731.8757 225536.6584 0 797384.7776 0 317462.4308 135431.7761 226583.9432 477693.2706 448374.2873 498834.3196 247875.7189 0 0 0 0 0 0 0 0 0 407470.7995 219043.924 354284.1159 0 212696.5249 127505.9428 0 0 0 276346.9671 234879.0334 277358.8317 0 0 403484.2492 209268.2657 184418.5464 0 0 422520.3758 737001.4407 0 388065.8851 0 245574.4858 255309.37 143140.4196 601843.5051 399170.5958 328865.8868 0 0 224822.712 207470.9691 0 0 0 0 0 0 0 C05252;C19545 2-Amino-4-oxo-4-alpha-hydroxy-6-(erythro-123-Tri-hydroxypropyl)-5678-tetrahydroxypterin;Vat Yellow 4;CI Vat Yellow 4;Dibenzobdefchrysene-714-dione 2M+Na;2M+H Multiple InChIKey=XWORXFNMQCQKKK-UHFFFAOYSA-N;NA 665.1754 23.4 4;4 665.2969_23.9 0 0 0 0 0 0 304870.8934 610355.3345 481928.4121 537744.1756 488283.6143 569493.5582 3364248.49 1086988.262 725453.1776 671476.5066 453397.1521 738596.8714 1123484.436 740298.1912 447388.4078 0 0 628734.1033 0 0 591711.2952 854202.9686 0 0 941711.24 501518.0471 136311.8693 0 807686.142 0 560505.3335 419630.6723 521244.7313 672188.0912 524071.6776 451262.8322 469397.3149 0 0 0 0 0 0 0 0 0 0 0 1145783.661 1067520.241 0 0 1513689.985 373600.5599 1014196.896 285876.3024 468651.828 0 2448916.105 941583.9356 1011380.563 575212.2109 1030718.253 576086.6372 1367555.19 671512.6593 0 0 0 1224285.561 323808.2314 469463.7952 0 130461.2333 938925.8313 0 1847145.051 1285240.262 930700.168 1829353.694 923807.7208 0 662978.8648 0 617538.9835 1103497.771 0 0 0 0 0 0 0 0 0 0 387492.8797 579669.6798 611442.8839 471938.0777 480454.1284 821007.2242 717435.9979 1039925.836 581352.0304 408151.017 489504.3713 709526.2316 963033.4882 538524.772 379072.2626 531154.0729 1989284.228 599646.0426 0 0 582813.2291 688955.1073 683016.7995 2026840.771 488066.6617 1914933.429 673798.4397 454931.3858 1438271.547 544542.7063 2381726.938 1077668.814 340093.8171 385778.0284 232837.4628 550091.7452 0 571450.2711 0 0 0 0 0 0 0 0 0 0 382487.3344 335607.8285 338669.3351 422271.7168 678607.4599 1079344.959 0 0 4439719.572 789941.3677 460810.3314 613742.4226 0 0 747844.9069 601680.4742 636912.2443 0 0 640129.3601 1090264.432 1040863.282 670899.4389 566353.6096 1158517.248 585993.9047 537768.3197 1533089.598 977127.9019 522006.7775 510862.5358 824491.3787 463114.361 346362.451 0 0 0 0 66334.31367 0 0 C13660;C15387;C17583 Piperazine citrate;1-Dehydro-9-fluoro-11-oxotestololactone;6-Dehydro-6-oxoparomamine;6-Dehydroparomamine;6-Oxoparomamine M+Na;2M+H;2M+Na Multiple NA;NA;NA 665.2969 23.9 4;4;4 665.3561_65.5 2411135.394 833748.5807 531366.3779 555154.8645 911491.7181 847666.6529 858348.811 809217.9516 844756.3536 985495.0076 888706.2435 951859.5767 735641.1715 859545.5192 798124.1216 853547.1409 853207.498 855949.4597 994743.0583 826742.6044 793906.2378 1006958.87 1656825.091 989793.2834 852962.8149 850776.3136 853083.1332 783135.055 897918.4145 3423783.995 811287.6417 910515.9531 1994597.861 774973.9153 1022908.864 0 646104.146 924886.163 1074027.942 1013779.783 937235.2417 861808.9054 878765.1488 916748.2237 2152670.439 881317.7305 465086.6581 723210.0822 3212689.232 1392538.363 200477.4733 2051372.87 1835294.791 672828.2131 1073202.135 1163065.34 1649834.19 1081766.283 1186364.669 964425.199 2667761.272 706570.4366 1235969.228 705464.1722 1123954.74 788272.9105 839916.376 1171599.313 800225.0221 910186.2136 1066473.56 1029283.951 1142410.275 803138.5409 1028079.269 779311.8442 1139612.35 811801.5703 797581.2221 888037.7149 1130204.692 1045539.491 1180261.414 2265463.573 1032515.933 762256.4325 1032381.77 892671.2124 919687.1814 747614.0976 807957.7311 967023.5043 616836.7527 1939820.292 922236.9745 1051078.009 747365.7336 852810.4749 825062.8979 519727.1757 973550.1409 1149377.874 1004385.082 1062329.881 1072173.658 981647.3119 1236151.276 1077050.04 978297.1213 830770.1713 939802.7447 1052844.898 1014580.843 926120.2718 3762013.226 1022773.362 1111650.617 1081521.81 1036428.592 1079242.74 802903.7185 1445929.794 1044999.718 1001358.704 1043035.173 955671.4166 971294.9073 846716.2362 1040462.318 975974.7105 814336.5301 896596.9886 864578.2436 1036626.099 973892.2182 1009645.333 990844.0833 864944.158 0 927126.3815 814750.4281 2121047.982 504088.2064 511278.9499 795797.7978 2670315.749 780451.1823 448416.4537 673869.8756 1181062.409 940276.5618 818881.8707 566023.0981 705774.3397 742027.7187 909880.9282 0 0 774260.3383 829559.6602 898279.5123 1058646.748 3710863.891 0 805522.5608 919073.843 929709.0447 698689.909 609070.0169 892911.1482 947503.5861 984855.5063 654874.1256 928577.4218 1165181.284 903087.7688 1218037.121 923082.8148 1220400.943 834285.0223 901373.9837 888429.9064 979021.3364 846847.329 989276.2884 1489924.346 990542.1394 762509.4843 695003.0087 2063389.825 2091113.824 C15852 Angiotensin (1-5) M+H Unique NA 665.3561 65.5 3 665.4616_27.5 4379628.42 0 0 0 0 0 5057845.329 3831621.387 2952301.066 3515762.577 3260741.04 4184312.825 5209370.112 4098029.614 5943258.746 4329340.855 4749748.112 4363070.719 5706227.614 5875528.093 4205388.817 4670270.836 3250862.79 6191255.734 0 258710.1485 6774633.8 3643130.466 3990291.739 0 5854369.339 4514978.858 3674261.161 5601113.113 5463162.724 0 6279525.994 4848782.79 5793626.539 5777684.082 6566614.364 4692339.963 7989292.257 5239798.117 1764386.961 1529267.925 0 6339438.449 3141363.899 0 0 0 0 0 1669412.964 3682824.99 3030121.668 1756475.738 5501767.051 3025185.36 4184177.935 2424380.893 3322513.83 1411523.574 3778371.594 5602150.224 3445920.763 3387369.643 5344272.168 5062481.77 7555287.615 6675313.912 0 0 5433072.812 6009309.836 3146640.589 9199331.909 4429015.918 3493502.899 6589893.048 8517217.774 8272827.104 5624308.827 4231491.079 7418775.627 7905040.834 5320715.712 4377900.616 7832228.598 6720441.873 5696014.115 1939758.352 1610446.266 0 0 2722928.139 2564000.262 0 0 420018.1193 225432.72 3095951.927 4050510.162 3882545.778 4800974.148 4806918.393 6038059.465 6085666.847 5608386.819 3318085.916 5077186.077 7392340.869 3406376.046 2575545.769 3864405.267 6290126.541 3774948.991 3329425.632 5492185.689 530540.8924 253877.0136 3476596.692 4745851.472 4821867.028 2988241.622 5848453.707 3345643.004 6650340.998 6799621.561 5136732.334 8059285.54 6905772.351 5358287.803 5251591.274 5516907.241 11622714.82 7328021.976 0 4807308.12 3021722.316 2502489.588 0 0 4242017.812 2989017.172 2198723.423 0 2707967.642 2799969.773 3343986.886 3837895.305 3701029.544 3319750.497 4066563.412 3618167.566 0 0 3907326.217 3380131.338 3632478.577 3358866.748 8535121.675 0 17512998.13 3960602.391 3516996.564 2976172.261 2774955.472 3635274.85 3408181.297 4098361.476 4582235.705 4651711.748 3797256.231 3868556.558 3785548.666 4075008.778 3667648.543 4452302.297 4005505.8 5191289.893 5187838.076 3879128.918 3684240.489 3345624.942 3334759.327 2317038.99 2152651.363 3344938.361 5028324.751 C15968;C16347;C19921 Adonixanthin;4-Ketozeaxanthin;Deinoxanthin;Diadinoxanthin;Diadinoxanthin A M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple NA;NA;NA 665.4616 27.5 4;4;4 665.6294_23.8 0 0 0 0 0 0 239120.5599 398057.3318 818732.9322 645763.5936 829052.2307 325284.7843 731442.9105 561808.7012 950123.6776 569931.4578 362213.1035 543233.4634 597673.7828 492383.5169 475427.8811 555850.2336 1871407.596 682422.7669 0 0 479548.2046 1051276.103 415480.6363 0 794419.1589 488693.8824 365644.2966 669428.4139 411683.3992 0 1179816.627 540190.8357 422894.3825 574686.5541 490438.048 404536.0184 500180.1287 381925.2603 0 0 0 0 0 0 0 0 0 0 694943.5129 179383.6825 0 261048.5255 594679.4322 628786.3845 446411.5755 483019.2624 457687.0406 366840.3125 479470.2926 1060026.87 695745.8752 567009.4918 689614.0848 354410.4399 815202.2943 605512.8658 0 0 452203.4603 736108.3251 1157379.015 550129.8223 360844.3688 342213.5299 711095.1985 369687.697 1023986.078 565946.6122 865373.4507 843195.1836 733592.9461 202522.318 531461.6016 387957.4342 490110.2651 441758.8758 0 0 0 0 0 0 0 0 0 0 262242.018 391573.9865 275721.0662 316771.3533 1172345.283 760166.0824 1022976.92 620266.3211 650715.6921 299998.3306 601221.4679 460503.3435 674494.6659 763021.8923 457084.0764 559217.8041 625779.5608 549027.6897 0 0 736327.7026 859610.697 818127.2861 318612.2201 369577.5536 468179.6828 682155.5235 526367.7094 564131.2228 532700.7523 620739.7692 988588.0296 662070.1646 344144.932 254966.3994 323681.5347 1241459.339 1190662.502 0 0 0 0 23067.75931 0 0 0 0 0 397463.554 256156.0683 256620.8115 617991.7382 795334.1471 290384.5172 0 0 476397.1954 642710.9572 522414.1682 1157851.283 0 390280.3955 880016.3345 717566.2337 558959.9387 0 0 529071.6724 422925.8236 800055.9508 835637.5728 668834.8379 384798.3785 568436.5255 743983.229 1610975.156 525864.4064 742169.6875 539532.9358 1033458.63 582153.01 349921.443 206882.1918 0 0 0 194675.3654 0 0 - - - - - 665.6294 23.8 4 665.667_23.5 0 0 0 0 0 0 71978.47466 76840.32229 0 0 0 0 0 119754.7895 0 0 22278.93526 1374623.449 38806.12083 129276.5973 0 90814.86435 0 0 0 0 195169.216 0 0 0 0 0 0 138389.3807 144802.7986 0 0 33725.12436 0 0 61451.32263 0 0 0 0 0 0 0 0 0 0 0 0 0 877445.2449 0 0 345976.7374 406717.7793 677130.2828 200391.3095 302695.4832 303134.7795 0 15060.7707 70284.3532 0 0 138326.9355 0 0 261241.5351 0 0 0 0 233955.2138 0 0 4777.010209 24900.75225 117817.6885 0 110807.5181 294034.4295 406613.0782 0 1286119.543 40405.15894 0 3344342.259 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1065579.014 0 0 0 0 475811.5066 0 605100.7509 0 0 0 0 0 0 0 0 0 0 0 737784.3947 0 588329.7376 0 0 0 223470.5796 16910.55787 0 567124.5354 640466.9145 0 0 0 0 0 0 0 0 0 0 0 0 0 63649.95055 219731.3761 0 37608.28429 0 0 0 0 61193.92514 302116.6982 62147.42178 0 0 995228.6189 194607.2902 287982.0987 52954.65295 0 0 436937.6575 1143989.796 123724.7508 0 125225.6552 96761.89455 335085.8794 0 2210721.154 983421.1793 42452.65364 245017.8976 139985.9925 131261.76 0 76638.29657 0 0 0 0 0 0 - - - - - 665.667 23.5 4 665.7968_24.7 0 0 0 0 0 0 310277.8396 689078.0456 951171.7763 537015.3354 522874.3547 762176.8381 1199024.456 1309825.167 868070.541 599656.2408 697999.4797 542753.1756 858012.205 787715.151 750234.242 804825.7938 0 1011899.865 0 0 873092.1427 1183066.091 429131.9319 4492696.032 2323510.546 442477.7159 0 614113.0547 921941.8271 3237691.499 749612.5827 760710.1906 729608.6733 806115.9749 570843.9041 773743.9245 756505.5084 747913.5757 0 0 0 0 0 0 0 0 0 0 1135400.762 562608.2602 0 858175.9851 1628828.425 1198290.1 701126.4692 728907.4639 1345417.935 676575.2054 625737.6213 1248007.217 733601.7315 530709.915 1253064.928 402328.6548 2163499.197 1816341.528 0 0 638271.9331 1022606.308 1613304.764 282305.5159 1753387.251 771210.4072 1165749.181 990710.8327 2047375.988 824991.4163 1543229.437 747836.6569 1600992.178 270594.9613 1365936.52 916106.9937 1572650.053 1170035.158 0 0 0 0 0 0 0 0 0 0 628814.9886 756708.181 795343.1 373883.065 355671.7861 1231943.261 2644856.99 1634426.755 2121538.845 827349.8838 720095.1016 1425899.573 1403633.357 1033996.386 883828.8943 1332406.522 950973.9461 1170745.374 0 0 604536.7475 662974.3792 1190432.042 150545.4167 0 414184.1831 861169.5106 397001.1442 764882.1403 969574.6398 2377334.467 672129.2367 940027.0297 870026.7501 127693.4905 651204.7553 2011704.803 1265874.603 0 0 0 0 0 0 0 179260.8877 118636.0762 0 998941.9474 489773.3843 586458.1364 495905.9281 712308.4157 517085.8221 3137642.844 3758996.399 1453834.962 882436.7594 886336.6587 1059464.379 0 621662.8958 869947.7241 1059626.557 772196.5913 0 0 971947.8205 1195103.44 1512262.745 1094038.037 766766.6445 783158.9962 1145394.64 896674.5329 1232156.557 1063720.439 655884.8606 874820.1669 948476.9295 780803.0753 583156.2199 513961.0662 0 114220.9917 0 0 0 0 C00853 Cob(I)alamin;Cbl;Vitamin B12s M+2H Unique InChIKey=SJBNFITWNDPBKE-WJICPROSSA-N 665.7968 24.7 4 665.8695_23.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247389.627 0 0 0 0 0 0 0 0 0 0 0 0 267247.5614 0 0 0 0 0 0 0 0 0 0 0 0 0 1030693.871 0 0 0 646312.4514 755081.1554 0 0 1871793.882 674792.1927 404520.5604 417199.5694 0 1157214.223 0 0 0 424358.316 0 1155864.236 0 0 0 1107499.519 0 0 0 0 810569.6892 1708936.439 0 84640.30807 0 0 589539.2631 0 0 0 0 0 0 0 0 0 0 0 1058054.288 615439.9268 0 1157137.588 1259581.973 1305505.398 0 337135.4826 0 857128.432 0 478649.509 0 1161483.749 1080746.974 491428.2415 0 0 0 0 787826.4201 0 0 725767.8159 0 1205624.297 0 0 0 539118.8887 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275388.6327 238305.4862 817324.2392 0 0 0 0 345789.5233 422025.8803 294962.8286 0 0 0 0 447779.0889 359971.5747 0 0 414942.2716 320696.7624 434043.6664 340654.755 0 0 0 347608.4473 0 552284.025 0 340667.5104 0 492110.9087 257553.9936 0 0 0 0 0 0 0 - - - - - 665.8695 23.9 4 665.9057_65.5 2767809.191 2139512.716 1192738.273 2689817.216 2993863.652 3941084.093 1776184.649 831850.3348 2530929.508 1739105.43 2216888.317 824650.6714 1127303.16 1049886.179 1182420.219 2076856.322 2448645.225 1272844.738 1006776.715 1649220.283 1586627.217 4417026.135 2728460.938 2413208.229 4592190.717 3697661.06 1762760.078 1483950.425 3722253.043 4417758.731 2938951.151 1716117.889 3274133.46 1345011.927 1673647.468 2287601.108 1784725.366 2388749.38 1612509.52 1781427.245 2496657.973 2611013.484 1891926.551 1463052.007 2607166.995 3104401.099 1421099.368 542833.9921 4651541.972 4765777.685 3186092.329 2267536.991 3620575.127 3002591.724 2044477.835 1241702.356 1891317.409 3451003.073 1659334.633 2383418.332 1628508.698 2036929.069 2771291.85 2310421.173 2581461.876 1839292.422 1337069.164 2945434.144 1641882.009 1570836.599 1771759.126 2611177.813 3810144.609 2779364.509 1647454.464 2003217.04 1472853.239 2658865.418 1461527.988 1048890.948 1331275.323 1551022.743 1914810.146 1159126.146 2093333.29 983837.1713 1364954.709 2511143.322 2131635.598 2903696.319 1949016.333 2103440.435 3771958.004 2348850.494 2872045.924 2969240.699 657458.7763 888766.7406 1721420.145 1343379.229 2272344.866 2068329.039 1168765.072 1994690.52 1744718.751 1976303.025 1386402.63 1875212.747 2284819.681 1526386.186 1688597.177 2546328.928 1912212.411 1378207.379 1388166.761 2252167.139 2354321.423 1275751.14 1883744.241 2318369.899 2311941.339 4283733.52 1969269.02 2579357.379 2384107.957 1632095.345 1684777.708 2512263.596 2125530.996 1313743.416 2285492.682 2584082.711 2322835.244 2300609.856 2406126.071 2031607.275 1793783.802 2127192.769 8472018.498 4021971.706 3459472.916 2895443.369 1810584.756 1894530.671 1532430.394 2443523.258 4830020.535 2510307.449 2051403.342 1791265.612 2827089.951 1538071.278 1713583.836 2052546.431 2051628.199 1864194.638 4827198.384 4605334.189 1255959.511 1371853.844 2407861.372 1898941.341 3180024.07 7162039.041 0 1950440.561 2001941.305 2173262.368 1449041.441 2209560.715 2028427.228 1813561.818 1563183.41 1654700.018 1488541.784 2033759.526 2055610.336 1713988.072 2227823.969 1778212.7 2283861.753 1567731.883 1986976.977 2139712.618 1918536.971 1997875.831 2084263.275 1162933.817 971819.4534 5264632.541 1140684.616 - - - - - 665.9057 65.5 4 665.9614_25 0 0 0 0 0 0 0 413949.4865 0 1105565.22 121088.2613 413819.7143 1621168.917 703343.4243 812768.1446 418854.7136 0 890986.0741 797069.3285 595351.1531 0 520480.7829 0 906921.9353 0 0 637957.9397 1001808.021 0 24303117.63 1423264.356 273530.6465 0 1956853.35 849592.3693 0 0 164962.1011 488514.6442 320072.1145 511916.2218 94545.23311 460061.5947 316156.3164 0 0 0 0 0 0 0 0 0 0 1266793.363 450659.3887 0 2515361.922 3317338.848 2710253.601 1596940.309 1835152.391 2736630.432 0 918629.8435 2895113.79 838270.8258 1337266.867 215437.1079 0 3349054.756 1207639.903 0 0 11554887.49 1473750.661 2755642.923 896485.6663 440529.6708 253338.6239 1298346.922 496807.9276 2883195.512 0 2253656.398 1569942.052 370462.7193 0 2524982.085 0 1006080.346 1324690.328 0 0 0 0 0 0 0 0 0 0 734678.7429 1442032.073 2055456.511 0 2613272.526 4113077.105 6907287.434 660347.5154 0 0 1553327.968 838432.3742 2935499.396 841817.5582 0 2247467.389 2468977.729 604450.7938 0 0 2324843.688 2905839.179 4099341.07 1087097.921 0 1853286.094 1657757.175 1137548.854 3976047.566 500614.7914 3346081.828 4318560.298 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 784850.5337 359518.4754 349140.708 358319.5839 631082.3404 437296.6756 0 0 876084.3317 436074.2936 560566.6884 0 0 4660657.204 20008286.18 723131.8428 520773.9418 0 0 616901.9657 393904.0244 1243351.142 644043.3673 1264691.784 0 918749.2698 539885.7356 1559921.156 566952.5551 911292.73 584981.7348 879681.3001 505686.8375 468354.2214 0 0 0 0 0 0 0 - - - - - 665.9614 25 4 666.0685_23.8 0 0 0 0 0 0 0 0 268770.0419 527552.4791 447981.1661 0 849569.7631 137257.8092 481059.4584 659365.4352 0 0 0 0 298503.7971 0 0 342484.6932 0 0 262259.6153 1089947.251 0 0 433345.6796 356526.602 0 282176.2632 459007.5471 0 183903.3183 321699.9033 0 387552.3618 342860.7037 0 0 163101.3017 0 0 0 0 0 0 0 0 0 0 308220.7055 0 0 291278.0356 504329.1659 149341.739 588584.4215 99938.38107 260133.0915 728039.3191 317680.7203 700992.7163 284787.8039 0 693584.595 0 695383.6178 472092.4198 0 0 158371.5674 461167.5935 629580.0876 281315.6831 228872.4327 271366.2634 439922.3798 26555.19951 702836.3233 385511.98 418287.1396 503010.6993 325184.4764 173549.2483 504889.361 200253.4717 382632.046 568282.6228 0 0 0 0 0 0 0 0 0 1106786.399 252037.9581 337611.0501 220321.9712 212925.8594 349293.0575 346866.9115 496752.4165 397269.0189 284087.7408 274226.8217 375186.1037 223172.3337 478616.5308 378090.3383 321795.679 395401.2413 369684.1774 443673.3936 0 0 277172.2527 265878.5469 442061.8782 0 269260.4475 304775.8966 308958.2733 256567.3345 214549.628 243416.2031 812464.4991 443029.4635 198014.6946 0 276773.8103 336122.8068 508483.2257 489434.2607 0 0 0 0 0 0 0 0 0 0 123039.282 258534.4473 135822.7306 709085.0102 206994.4512 13242.33204 0 0 357280.9402 162163.475 236283.844 187397.8809 0 0 933364.8592 1262569.732 340254.9398 0 0 155246.4781 302915.2223 793716.7288 295274.7281 406477.3947 128185.8652 475964.8863 360632.615 1189952.377 185716.827 290667.0256 279093.7907 475750.7855 94472.70616 189567.2388 0 0 0 0 0 0 0 - - - - - 666.0685 23.8 4 666.1287_25.1 0 0 0 0 0 0 0 1287317.194 987269.1643 564210.1974 488597.4596 1816662.005 1679618.138 1404618.043 1900147.199 971413.539 2271070.234 1558119.786 2727116.541 1385131.807 922817.7921 891896.5984 0 1226822.193 0 0 1270022.309 2139094.788 1049307.762 6478286.275 1769426.686 1509718.511 0 548632.8019 1275709.502 6282894.704 1202041.185 873316.9287 738136.6227 913641.1331 1274917.996 853151.6385 1318915.704 1076263.02 0 0 0 0 0 0 0 0 0 0 2983369.355 931072.5374 0 802699.4708 741704.5302 2000461.264 1709271.753 1348393.08 2434370.457 3160234.975 1055329.022 3226000.969 1211398.976 855674.0025 300787.477 222370.6379 3501015.318 2091285.351 0 0 2117463.677 1847104.856 3450467.871 1309573.318 583359.0863 796011.2663 1306757.838 490073.4138 4116081.309 2646967.488 1706751.098 1740733.419 1131658.035 833657.737 591751.6865 493438.295 948171.9049 1980578.564 0 0 0 0 0 0 0 0 0 0 2139996.285 1320223.971 953260.5253 1123504.777 3034100.663 2755190.93 3872376.485 1330288.361 1103018.901 1725968.297 2101581.739 3532092.791 2839349.32 1324132.49 1104691.945 2225285.61 1464450.667 3724313.058 0 0 356148.4219 1223344.222 2098508.026 314509.9876 1448908.175 1037785.776 2253371.31 222544.3248 1210752.979 2007253.651 4064235.698 3448513.988 908850.3126 1058652.501 950731.5612 1519707.818 711833.9342 1293530.495 0 0 0 0 0 0 0 0 0 0 1481453.102 891777.2893 777862.3432 1483979.635 1144389.538 769031.7519 6014462.337 7354751.51 1879334.048 996858.6934 2155544.585 667243.9529 0 1902373.586 1483268.155 1709571.694 1516178.003 0 0 1327575.355 1608219.777 2176848.857 672745.2943 1253738.406 1481145.518 1552399.043 1561651.589 2013233.7 1309284.132 1660937.523 1424168.57 2205721.634 1294357.922 530669.7593 424275.3983 0 0 0 0 0 0 C00004;C20744 NADH;DPNH;Reduced nicotinamide adenine dinucleotide;alpha-NADH M+H;M+H Multiple InChIKey=BOPGDPNILDQYTO-NNYOXOHSSA-N;NA 666.1287 25.1 3;3 666.2692_23.8 0 0 0 0 0 0 0 116725.4799 209157.4549 0 269470.0764 249964.2995 471685.9402 937195.5947 175046.9313 595323.8397 125154.3617 137607.6733 419647.1968 744492.8291 921535.7708 589863.0963 0 302120.0039 0 0 214100.9797 441891.6419 0 0 680501.8042 317028.2825 0 324125.6705 182284.3488 0 256728.6117 154155.8343 164436.6661 230928.7948 322493.073 0 37202.92395 169110.0474 0 0 0 0 0 4550842.046 0 0 0 0 234569.4203 219249.0629 0 246949.0015 233320.6473 385227.4688 544210.9302 271850.2881 278447.3888 269829.6877 321612.1432 596714.6396 357763.0205 382991.0887 277201.7279 172408.014 423521.3599 297537.1475 0 0 195240.7203 268994.5788 309107.0362 334386.9747 236954.4082 174349.5124 273295.6489 191523.9672 445462.419 455609.7698 350546.0719 532758.7867 278461.3937 176139.5501 232336.9305 236516.3651 313549.7117 490698.8658 0 0 0 2358242.45 0 0 0 0 0 0 174850.1818 454292.1427 201261.3243 158105.5373 205635.9383 427194.4732 276788.0382 370650.269 673406.018 115983.152 607116.6276 312939.4252 582736.936 490524.8789 0 643869.391 471456.0781 297887.9098 0 0 858558.4743 278044.0101 492993.8672 384813.4048 187136.9625 163191.7672 463699.7675 243175.9649 69697.88893 618278.2035 910836.0233 270823.6923 483950.4135 294463.2576 69758.90088 232685.7106 176284.0577 837702.2704 0 0 0 0 0 0 0 0 0 0 120015.8548 165073.9848 161079.1164 229968.0406 263074.5389 177809.734 0 0 367906.4086 505068.9931 145646.4233 342482.3775 0 181101.2882 515309.6254 834680.6045 601681.7607 0 0 649711.4931 596203.4463 647938.8947 603940.6278 386192.9415 378837.6731 374461.9786 265520.0144 646635.535 179760.7879 251428.0028 352372.9832 563694.0948 159121.7214 280556.3005 46961.03459 0 0 0 0 4571501.183 0 - - - - - 666.2692 23.8 4 666.2937_23.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 562941.8651 0 0 0 0 0 0 0 0 0 504164.5601 1554496.275 0 0 0 0 0 194507.8177 0 0 264380.9032 0 0 3215101.812 1710651.488 444313.1774 1939431.403 0 0 0 0 0 0 0 0 0 0 211043.2999 436004.7745 0 0 5206039.89 0 1618103.35 0 467791.6924 0 0 1413018.488 1080206.254 1084158.388 557678.8519 189092.9864 1681193.085 694921.9593 0 0 776937.3943 0 0 458003.9049 0 797178.608 1651224.597 0 663552.5275 236844.5546 1162244.233 0 211409.4266 1451211.098 117190.2763 0 0 0 0 0 0 0 0 0 0 0 503176.3739 0 550261.3693 0 311046.2089 0 2579360.636 1603631.927 0 0 0 900784.8085 0 0 0 0 605921.7031 0 456037.1777 0 0 0 0 644893.6154 305396.9386 0 799910.955 0 0 2130197.19 0 0 0 0 0 0 0 797792.4786 1204282.873 0 0 0 0 0 0 0 0 0 0 0 1160333.988 371582.083 0 0 373221.6353 0 0 0 0 0 226202.7362 0 0 0 0 1542374.229 761784.2144 0 0 247595.055 959363.972 532641.5905 0 348432.6605 404415.8537 346045.6451 253016.8185 239958.3193 0 676294.4495 0 0 300846.2323 0 0 0 0 0 0 0 0 C14727;C17431;C19705 27-O-Demethylrifamycin SV;Kanokoside D;Oxidized dinoflagellate luciferin M+H-H2O;M+ACN+H;M+ACN+Na Multiple NA;NA;NA 666.2937 23.5 4;4;4 666.3681_23.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 540010.0853 546761.4624 725227.7471 554777.3953 567900.8372 0 0 0 560172.9965 0 0 2889785.306 525736.7255 0 0 566223.2042 0 0 0 0 550912.3858 523073.6429 0 0 0 0 0 554886.3148 0 4393436.036 0 0 0 0 0 0 497954.0762 0 0 0 567745.3546 611503.776 0 0 0 0 0 0 407853.4948 383119.7246 0 0 0 2053108.773 0 0 0 616804.7673 0 347673.3881 0 953413.6617 0 0 0 5604254.915 0 0 387925.1478 379904.9982 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 598806.3865 0 0 396656.5893 364361.7919 0 0 0 0 0 0 441066.9414 404670.2769 0 348196.0159 378672.3902 0 3533598.147 362879.7845 0 0 0 1573220.492 0 0 0 0 0 0 0 432059.7072 407993.6473 0 0 0 0 0 0 0 0 0 0 334795.7342 4488780.026 0 0 0 0 401397.1655 394328.2499 0 0 0 775298.1116 C09998 Amphibine B M+H Unique NA 666.3681 23.7 3 666.4663_26.2 0 0 0 0 0 0 0 5406187.433 0 3821526.126 3099923.218 3875158.152 8372140.459 3473833.398 3656119.517 3773650.437 0 2753784.521 5236346.905 6427473.694 3715238.723 4232903.189 0 4162133.769 0 0 2865422.666 0 0 43025311.05 5133334.672 3571313.753 1050066.32 0 6394375.125 12297927.64 0 4185523.872 5777876.664 0 0 0 2871272.668 0 0 0 0 0 705233.9508 0 0 0 0 0 10548251.5 1149876.598 0 2917768.202 0 1893231.254 2079472.751 1510917.82 9175052.489 0 9995592.935 12222519.87 13085982.23 0 0 0 0 0 0 0 0 0 14270134.89 0 11368629.89 0 9015899.135 6790290.144 5932321.141 4871673.581 974935.94 0 5046982.512 0 6764309.12 2543805.208 0 0 0 0 0 0 0 0 0 0 0 0 3440564.04 17820595.61 0 0 7072534.699 13704049.59 0 2544932.313 9142631.083 7437253.467 8909717.008 10934081.73 7384614.442 10147458.86 7097388.828 10903351.42 6728139.215 8692317.028 0 0 3509517.199 0 9990939.205 0 0 7374659.117 6537830.708 0 0 2813457.509 7263952.11 6521315.547 4604219.616 7969583.383 0 0 0 8130211.885 0 0 0 0 0 0 0 0 0 0 5594294.772 4487416.683 3226338.03 2596393.37 3946277.681 0 35944423.69 38296898.24 4864157.429 4550031.292 4540902.694 4929143.382 0 0 3410742.096 0 6443804.25 0 0 0 5391969.328 7326561.222 3123739.294 4825808.666 5059628.706 6118759.766 4041126.586 5744739.365 0 0 5819829.476 6397334.116 7115067.289 5360901.04 0 1831763.642 1941712.833 0 0 0 1710847.085 - - - - - 666.4663 26.2 4 666.5252_54.6 33545805.21 11819475.12 20463633.68 12028612.26 20648874.31 20587695.4 16713095.46 18993058.11 19451846.3 29202216.38 21542240.63 20696718.26 19079662.34 20313876.22 24606849.88 22028308.67 18633866.91 16523200.72 21073217.3 18215275.9 18180863.43 24201965.85 18215945 18951590.38 39369477.19 26008160.59 23395456.46 17597560.73 27673495.29 0 19221478.14 19317401.76 30720652.15 20509892.3 27055044.57 44377776.57 18714506.23 19979568.57 16666007.44 25574671.37 20832849.5 22039350.4 22992762.35 22076706.76 19213912.14 47965995.51 21142561.71 10937508.49 10861421.91 8993277.251 10290981.79 10069129.22 20357214.03 14293531.05 22255367.05 26622004.48 28451947.5 41220039.78 21376457.85 20645756.66 20816058.42 21433092.26 27647239.75 21340906.95 20157311.32 16830226.59 25830938.5 19362563.69 20261864.36 27018223.78 28019403.43 22318861.55 17517922.21 12807778.04 20932064.49 25188187.5 22072473.36 18251665.56 20551904.86 21313015.5 21727745.48 22309364.69 21579481.52 23667457.61 22782014.91 23603143.57 21674854.4 21661713.94 20444148.26 24322287.43 19945526.21 20891928.27 47147102.53 39243278.88 21298233.3 8298643.13 7542303.57 2935796.546 4186007.853 4114344.364 8939616.375 8316076.558 27748890.25 22077771.18 22788996.69 24606271.15 37257761.51 30189934.11 30851609.95 18890492.45 26653696.07 18857804.18 35208591.49 26101249.65 20463907.69 23160226.2 23330038.89 26097130.35 25158820.85 26765431.3 7796404.569 8017658.387 24430488.43 24128427.8 24824836.8 25987391.63 23842572.33 40876012.05 35421982.04 25808495.82 29705540.59 23090902.69 27693591.26 22139046.7 30721146.64 23625607.19 23554414.05 23756208 28861209.64 25675519.03 17713224.98 18414591.31 3046741.255 2915295.338 1271549.781 8706258.373 11360049.75 11192471.8 12782283.74 13203437.6 23878972.3 17367524.02 17255587.96 17874219 21813555.58 22186426.33 63905746.76 41454518.01 18772893.52 20735805.62 26473579.22 28464180.23 23516866.56 22416716.12 22957388.29 21908465.08 21008209.08 18333058.33 12924955.14 25292675.34 23407772.94 21266594.13 19848835.23 21412233.4 25279576.24 28311655.53 23598988.24 18560953.96 29161232.26 21150866.95 21460206.23 21179617.77 22526021.66 22073371.25 24610058.63 24212129.16 30693925.13 14363367.01 14022497.84 9281992.099 18769855.01 C08572;C13878 Uvaricin;1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphonoethanolamine M+NH4;M+H-2H2O Multiple NA;NA 666.5252 54.6 4;4 666.6053_23.5 0 0 0 0 0 0 0 0 0 498384.0053 0 0 0 143913.3504 1603651.595 0 702009.0811 0 0 0 153411.7312 0 0 0 0 0 0 0 0 0 0 0 0 0 475850.0699 0 0 0 0 251082.3098 0 0 477899.5624 0 0 0 0 0 0 0 0 0 0 0 820504.5797 0 0 93697.77779 0 574427.8838 0 0 272341.6494 131594.2418 728769.896 353994.1989 0 0 344494.3613 0 884756.8192 0 0 0 0 100775.1595 0 163112.1165 0 0 0 0 0 150937.4158 185916.0454 109950.5513 0 200322.3088 464909.1078 98231.85305 0 198041.934 0 0 0 0 0 0 2433276.423 85206.00268 0 0 244508.791 122279.8557 0 0 0 590160.612 0 117198.2511 91645.00838 0 0 0 0 0 0 1080025.402 0 0 0 0 129954.16 661548.6775 105668.0215 154547.9595 220426.829 497772.9353 0 621350.8937 0 0 0 225435.9789 1183532.628 202775.805 0 391894.2523 79339.49785 131640.4776 0 0 0 0 0 564238.6136 0 0 0 0 0 0 0 0 82813.53135 0 0 0 334074.9489 0 0 347913.6114 0 0 2243142.993 0 0 0 0 0 0 0 0 243885.8257 0 345411.8491 0 517022.6861 0 0 0 0 87770.83298 0 0 0 0 743977.9786 96266.9098 0 0 - - - - - 666.6053 23.5 4 666.6656_23.9 0 0 0 0 0 0 0 0 875453.7246 0 171011.7824 461216.6069 524951.5798 0 244529.7162 506999.8598 0 0 693796.2132 0 0 439583.3107 0 73309.51544 0 0 286239.7994 441534.1038 0 0 0 634334.3919 0 0 0 0 0 0 0 190331.0902 0 206502.704 159196.7205 600921.307 0 0 0 0 0 0 0 0 0 0 235446.4607 497048.6564 0 312906.4395 0 1028044.522 0 0 217815.0951 0 147786.3442 363787.0456 297675.8159 259977.4164 327838.7483 0 0 0 0 0 390254.7978 568757.6566 648632.96 75103.5448 296768.9889 199375.0207 222596.5953 264506.33 0 357856.3939 1614138.45 0 0 426476.0254 56482.53705 0 194313.2089 309320.1794 0 0 0 0 0 0 0 0 0 0 302778.2794 296439.8766 235952.1995 187477.8959 149095.0804 334726.4387 754183.4491 261861.5877 216384.6613 0 1928290.236 0 0 263584.8675 320208.8871 0 530107.4929 0 0 0 1143560.623 453618.0269 336592.1098 0 178083.7805 220547.6852 0 152810.7782 617100.3743 193794.8207 2227040.367 240626.4534 0 0 172224.5232 411585.141 333594.0697 284483.5128 0 0 0 0 0 0 0 0 0 0 353740.5263 112657.1174 91389.12283 68187.40063 290519.9371 0 0 0 123076.479 382755.8013 284291.4888 0 0 292275.1359 570687.7786 405293.8911 422369.468 1174109.079 0 491649.3378 197738.1226 400922.9447 0 260298.0884 241725.4105 1208415.359 346761.1872 209177.6726 0 453041.3163 418371.6267 1142911.674 149558.7513 290009.9265 0 0 0 0 0 0 0 - - - - - 666.6656 23.9 4 666.6991_57.8 0 1461249.674 1375749.926 1371299.745 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1565579.526 1145864.247 1641299.638 1442162.979 2100380.092 2398418.841 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 541387.1308 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1716006.397 1236965.684 1170778.464 887935.4325 1608275.774 1813332.281 0 0 0 0 0 0 0 0 0 0 488535.8662 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1503701.579 1881662.586 1366327.034 1115110.828 1556561.308 2598940.827 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2208609.508 2059006.781 876611.4899 0 C19416 Eosin;D C Red no 21 M+Na Unique NA 666.6991 57.8 4 666.7196_57.6 1866093.971 0 0 1796049.288 2018638.764 1869819.222 1164122.486 1509607.237 1897430.851 4503049.591 3372228.639 2588659.666 2117827.676 2254993.696 1458088.094 2395489.618 886831.0684 787354.7581 1902814.528 1614808.527 2920438.966 2679012.153 2564896.56 849928.9368 1614624.684 1666008.497 1624208.116 3586372.216 2259895.208 0 1208247.017 1451420.347 3387957.793 1350025.165 2204425.406 6725621.964 3669270.512 1317809.778 1858570.271 1665387.74 1771409.945 1734370.072 3928326.483 1995520.388 3495263.075 1568243.666 0 0 0 0 0 0 1352043.867 1091969.089 2357597.872 2430436.001 2069476.024 2444715.495 2999495.473 3873676.741 1903084.838 1594984.583 1701692.074 3165985.498 1746222.744 825869.0575 2754265.274 1667876.903 1703313.032 1967712.182 982761.4851 5397076.504 1035443.808 1039623.5 2288280.112 2930759.158 1695535.092 2125096.077 2099930.332 1128355.264 1984279.966 2084681.877 2093967.961 2915093.534 1786049.365 3649504.679 3290586.577 1277364.779 1913254.849 3803490.902 1784297.871 1774448.405 0 0 0 0 0 0 0 0 0 1136915.733 3350512.452 1602453.684 1502824.613 1137575.063 1813895.361 2277116.026 3326058.706 0 0 2133948.003 1771238.542 3686273.454 770674.0391 1840141.523 1794991.472 1979921.588 2757427.792 2319973.793 0 0 2113398.752 1464870.708 1146917.552 2884179.601 1799408.615 1268120.244 4214280.73 2388464.693 2095519.417 2289195.846 2900936.592 2226505.386 2163501.188 3114912.986 3779509.428 1483763.855 5195636.126 846756.3129 944166.6262 1145154.954 0 0 0 0 0 0 1363309.466 1021167.212 2027248.293 1273479.461 1132428.592 1899295.898 1919474.212 1856065.527 0 0 2405840.364 1895052.89 2162653.634 4045956.037 0 2483451.121 2029110.525 1457670.439 1421193.58 1162679.619 756277.7766 1496182.012 1917457.404 2050911.348 0 2393411.358 2779185.225 3563988.567 1803744.72 1855585.9 3944849.41 2976591.614 2226389.379 1991222.741 1849836.407 2777884.66 1876018.006 1942680.114 1317705.994 0 0 0 1827652.248 - - - - - 666.7196 57.6 4 666.7377_65.8 0 0 0 0 0 0 574521.9628 707704.5593 749974.1359 1401763.339 1308795.445 983081.2789 926246.5417 645383.6212 927952.6015 934889.0247 542951.786 753061.35 1082699.107 0 448666.5956 1367788.453 0 1014042.718 0 0 656195.6139 483886.6449 1273450.849 0 1101493.963 759707.1975 0 982803.6789 1802419.28 0 578686.0646 891080.1324 849455.1559 1684132.88 746001.2992 675104.9025 863834.8753 1147921.307 0 3062442.996 0 0 0 0 0 0 0 1234745.792 1528005.463 755179.3959 540835.8657 609064.5466 979536.2134 831644.3623 1171613.079 1915487.642 617536.8674 894679.767 1091685.929 773581.6681 1007533.097 1461634.126 708349.0889 1380266.312 1259354.845 1101111.872 1418494.803 949609.6287 661724.8762 924612.8389 1557986.441 953598.7754 1296067.071 1497930.67 802495.7461 1449523.468 502892.0642 1264320.07 1554564.677 967418.5689 909002.0712 1175402.12 739023.202 1648837.586 399902.3162 1139142.503 0 0 0 0 0 0 0 0 2172095.111 0 611020.0276 1606932.272 1062985.781 1209632.127 1161554.284 1594447.878 1197024.63 1749865.527 1431258.259 806903.5823 924519.6233 793197.6116 977483.333 828611.0225 1453644.524 1245712.931 772478.2921 919894.9106 882983.1614 1047855.553 1248792.043 874965.4247 541376.3128 918570.675 1111684.414 913971.9019 389556.5668 708714.9396 910463.0292 868552.6422 1408278.902 832324.334 0 832276.4118 881093.092 1375353.709 1164476.219 285267.7351 0 0 0 0 0 0 0 0 449007.9062 369823.6005 1491242.874 936372.5293 792512.0935 1313362.044 855052.7736 994644.939 725803.9336 245311.2699 1209344.642 991799.1332 1362322.261 943391.0735 0 276523.3266 290167.3309 597296.5632 984059.2776 1377985.149 303586.9662 1373753.251 451206.0217 2271429.259 333605.3094 838975.7675 709856.6408 1085806.476 1288872.951 749563.8267 1209315.72 614193.0422 739250.3004 1824220.122 1752562.696 1016094.97 1393140.139 279143.0105 1664924.454 0 0 0 1840009.217 C11340 Antimony potassium tartrate M+H Unique NA 666.7377 65.8 3 666.7411_69.7 0 0 0 0 2581217.562 2448577.772 740956.6365 789006.5933 757468.8016 4082465.514 833393.2557 976070.7105 526410.7505 737746.3653 694217.4047 734380.1976 720362.0131 999546.068 902764.4472 0 598205.4885 1580209.177 1662427.79 1039311.968 2417189.721 2770411.177 786388.9457 632935.9882 3245196.534 5388656.715 724613.0424 760936.9085 3472919.742 973280.0559 1049954.207 4032393.702 679403.8045 945565.3479 875848.0519 690383.5478 2511560.47 969645.0982 1643494.976 941523.2669 4256803.613 2996652.192 0 0 0 0 0 0 483317.5959 835562.8097 1571740.15 913183.7396 1078015.586 1767541.082 1701739.903 542355.0733 1205673.024 1156046.702 1562489.067 1674276.475 1496677.258 2142746.114 698794.3525 1680077.551 693001.7178 2790418.824 1686393.548 1733153.566 686450.6131 329995.9847 1044377.786 1558231.506 2039801.166 1263007.852 1753527.208 1799908.929 1359471.727 1236689.632 876931.6258 2270416.683 1419753.521 371407.9454 1483765.136 1932919.427 1503677.943 1290798.617 859180.4269 1726868.833 6713102.377 4929142.843 0 0 0 0 0 0 569805.0418 219356.3484 1138177.191 1457047.917 1558995.758 2435233.629 1774790.448 2902221.397 2422681.186 0 1701323.782 1443474.483 2203113.296 2738397.05 822609.3705 2447256.433 2066618.957 1167401.456 1415545.281 5523067.638 121794.9393 631763.8654 1990976.305 1547554.918 1011227.84 1205235.225 2079284.986 1000428.31 1037319.896 547843.5308 1189354.353 2466336.198 1022211.148 894086.6994 1655195.101 938760.4687 1445267.598 1165393.614 2812766.973 1024172.088 2130730.157 1019511.903 0 0 0 0 0 0 711396.6157 769202.4788 3209711.397 1706433.82 1476529.648 2043894.062 1145504.893 2668657.644 2677710.751 971495.4459 889582.1307 1992611.859 2893227.383 1565007.402 0 1261872.698 493518.0646 1009863.691 1014505.971 439934.56 845757.1129 1731078.022 1332410.664 1381214.67 579869.2098 1071496.239 1581250.973 1019721.923 2100214.219 1242305.025 1507182.803 1061989.043 1426750.785 3170023.321 4304283.182 2749525.014 2412949.802 851606.2533 549963.8676 0 0 0 0 C11340 Antimony potassium tartrate M+H Unique NA 666.7411 69.7 3 666.7898_24.9 0 0 0 0 0 0 0 156504.0775 288300.8756 0 0 417755.0346 1598163.632 0 0 0 0 0 0 0 0 383429.0469 0 0 0 0 0 868015.9227 0 2918497.114 0 0 0 0 0 4927181.469 828960.5084 0 0 0 0 0 0 0 0 0 78083.41978 0 0 0 0 0 0 0 860931.1352 0 0 0 635835.3494 0 0 0 1207021.057 0 659370.0508 319245.8101 0 0 0 0 1040253.523 0 0 0 0 0 1337977.846 0 0 564028.1133 739090.4218 0 0 825329.3054 531860.6575 0 0 0 765415.5161 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1097601.827 0 0 905411.4583 0 281331.4141 0 0 895119.4344 0 0 0 0 0 0 0 0 0 0 0 0 0 233647.6363 1608735.009 0 0 488201.0433 849289.2784 777946.0424 0 0 0 0 0 0 0 0 0 0 6082529.838 0 0 0 0 0 0 0 0 0 0 525874.6378 0 0 3585891.193 4201654.903 0 0 0 0 0 0 1541935.297 947249.1099 0 0 0 0 0 0 0 0 1300059.541 0 0 0 0 0 0 0 393381.3752 0 0 0 0 0 0 0 0 - - - - - 666.7898 24.9 4 666.8486_70.5 0 0 0 0 55072.02018 0 0 541656.6263 0 0 0 483802.9868 1170916.946 0 0 438961.0033 0 0 0 0 432760.4817 59998.21956 169834.7668 0 51203.03629 381362.6216 0 505722.5091 0 0 0 476420.1773 361468.6423 482210.084 229873.0429 0 0 0 0 532673.2445 0 682868.0488 47101.60658 0 1242103.771 232288.9455 0 0 0 0 0 0 0 0 0 419211.4618 626046.5258 0 318680.3028 2059347.796 628108.4423 0 475276.1307 0 0 0 0 1015207.849 0 0 343609.6565 343404.7046 99902.77845 0 0 299488.3912 348927.8971 878998.206 466468.0474 0 399801.2582 390433.7005 0 0 260946.6432 714623.2319 278324.575 263995.1857 0 0 0 318021.7885 127275.6554 162873.156 0 0 0 0 0 0 0 135938.454 0 0 0 190949.539 0 546950.1199 2066068.625 0 0 563212.4954 269627.4215 350736.5092 678032.7175 1010980.184 1280736.046 533497.6632 0 335290.9105 215343.1024 262731.7966 0 0 431164.3676 214645.9353 399340.5783 0 581519.3178 1671275.316 177724.3106 313815.7953 390863.9186 0 0 307981.6312 282997.1531 319319.6663 0 359903.5055 132906.923 376396.904 0 0 0 0 0 0 300628.1935 0 412605.2239 0 498255.8392 512236.1934 904160.7564 207771.8407 0 0 0 0 313884.1295 68558.52018 1330322.305 0 0 589631.1967 0 0 239767.1432 77032.47329 497486.2052 0 0 0 0 0 240115.8119 950092.1647 0 0 938358.8128 146487.4071 617224.1347 480280.7871 82427.64866 136661.8191 759248.0822 0 0 0 0 - - - - - 666.8486 70.5 4 666.8638_23.6 0 0 0 0 0 0 0 0 0 0 0 271196.6409 211263.7668 0 175073.9228 0 0 0 0 878999.0861 448780.4397 505305.735 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1448040.58 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227972.6417 141696.6511 0 264614.6872 0 129112.7452 0 0 0 0 487129.4703 0 82221.03299 302792.5707 321550.3107 0 0 0 114378.0799 350407.6509 161926.3336 0 0 604591.7644 200332.8342 0 0 110995.133 70698.1449 0 0 0 0 0 832740.4935 0 0 0 0 0 0 0 0 0 0 0 0 150624.2964 0 0 116264.5873 785405.7127 782679.359 1523496.641 235424.0681 0 516538.1913 606116.673 0 458842.6482 218627.2348 0 0 0 0 169372.3183 0 352451.2661 144422.5667 228104.8643 0 0 0 0 0 292792.6884 0 0 0 125099.6726 0 0 1120469.315 0 0 0 0 0 0 0 0 0 0 235712.8037 0 628697.1837 0 333535.5949 0 0 0 0 1388506.66 123859.1976 0 0 161861.7699 483996.6988 171457.4247 0 0 0 286327.7847 0 0 0 0 0 0 166901.0874 451963.877 0 0 0 569228.9739 0 143247.9241 0 18564.71224 0 0 0 0 0 - - - - - 666.8638 23.6 4 666.8905_23.5 0 0 0 0 0 0 0 120644.7846 0 0 0 0 275895.3167 391104.2912 0 0 465725.5195 0 736171.2512 239570.405 0 0 0 0 0 0 0 148783.433 0 0 0 109594.7947 0 129793.8456 418738.3958 0 412816.0125 448040.8586 0 299961.8961 0 0 94331.14324 115450.386 0 0 0 0 0 0 0 0 0 0 169520.0356 405797.4929 0 0 291051.5208 393172.725 0 102460.9799 272405.5304 0 680206.1806 0 0 0 250094.7591 116467.3246 211003.8943 554761.4637 0 0 0 0 292227.8212 174830.0744 142543.1314 0 351719.0618 0 461293.2587 0 285356.7541 590165.2981 245772.0339 155030.96 0 0 156242.7534 254164.7956 0 0 0 0 0 0 0 0 0 0 0 0 141472.5515 197014.5783 0 472837.755 492823.4933 418763.7777 0 0 0 215871.3358 156717.241 451849.0041 310283.4569 367249.3754 0 0 0 0 116011.8383 0 429120.7515 221523.9275 145896.4132 0 0 762628.7908 392192.8115 274073.8696 236443.7418 0 0 0 0 193960.7909 0 326529.1878 0 0 0 0 0 0 0 0 0 0 143701.6981 0 0 0 200875.4114 220526.8468 0 0 312101.5278 641429.6343 118985.4864 0 0 176825.223 602415.0143 0 0 0 0 0 0 0 0 0 0 0 452073.9761 240168.6738 0 0 156268.2585 162752.4939 0 0 0 0 0 0 0 0 0 - - - - - 666.8905 23.5 4 666.9052_65 0 0 0 0 1956298.76 2265102.095 0 0 0 0 2662747.332 2838738.812 0 1395344.933 2731371.578 1223707.127 1719955.112 708058.5982 0 0 284215.3595 2869949.781 0 0 0 0 0 0 0 0 0 1196703.002 0 641304.5497 555304.3411 0 1197159.563 1541081.007 0 0 0 483302.8632 595126.9239 0 0 499095.0105 0 0 0 3302705.711 1173426.665 1034624.117 1622399.18 0 0 0 1075228.073 0 0 0 0 0 1137286.397 0 367105.3596 0 0 0 0 2554436.926 2867571.296 2115878.778 281270.8901 2300876.053 0 0 0 1499435.465 0 0 2073431.9 0 259881.9586 0 2547096.326 1553411.502 1371372.122 1684245.645 2672612.838 0 2749341.877 1419856.629 0 1894702.732 938827.561 1155080.952 87134.38116 0 224152.658 0 928611.3827 606995.4053 0 2085086.211 920533.4529 0 2292799.871 1641542.69 1013999.527 1461384.998 0 2336814.225 0 1676130.821 1164776.761 0 0 0 3298141.407 0 846546.6622 0 1850526.418 3364573.152 0 1902767.266 0 0 0 0 1940773.23 0 1734112.392 0 0 138069.2031 177121.1416 842006.7042 0 1393773.03 0 0 0 0 0 0 0 0 619323.2589 1122898.957 1622539.281 0 0 501625.179 1191137.258 1237197.675 0 0 0 1212081.734 0 1157126.775 0 395748.6641 0 0 0 521948.0646 555736.1682 0 0 0 0 0 0 0 2013122.956 3139757.297 0 0 1756779.325 1773237.444 0 964089.8581 1289436.643 1614699.267 693833.7294 0 0 4893621.431 0 - - - - - 666.9052 65 4 666.9236_65.1 0 0 0 0 0 0 0 0 0 0 0 0 0 236728.4007 0 999809.4622 0 0 0 0 146516.3669 0 1563875.665 0 2316939.364 0 59169.26958 0 0 6733494.129 0 0 523789.2909 0 125441.4531 9897166.468 0 173648.9822 0 0 0 142170.9344 0 142611.241 1752394.226 1556672.113 0 0 0 0 0 0 1231976.878 6097240.338 1236226.943 482978.7994 803877.7664 0 0 0 0 276885.5519 1233659.658 0 570973.2412 0 0 482935.9496 0 521799.1298 0 0 1867178.059 364159.4822 0 0 0 290738.204 0 0 0 0 606152.9258 0 403249.6077 737658.9574 752560.6361 0 0 0 1749701.369 2729003.36 5062579.581 851442.6297 0 0 0 0 0 0 432092.046 421881.5263 778508.9735 0 1068197.411 378421.6776 1043214.636 0 933703.9496 0 0 464212.8352 0 0 666552.8405 526513.491 0 0 0 0 373222.0961 569373.1114 446111.6644 0 0 459810.1467 150056.658 0 0 0 0 473067.1709 841712.1846 0 0 367916.2992 466003.839 353518.0115 9330964.088 448224.3574 1197929.153 2046860.539 0 0 0 0 0 0 1046803.078 386771.9506 516983.5151 0 397010.2094 562051.4628 536979.5844 492098.5436 9029849.347 9274548.309 0 0 621043.5254 0 5084066.551 538138.3476 0 0 0 422988.6304 379814.4844 0 649660.1171 0 0 0 0 0 0 0 0 0 0 0 463835.031 629343.5515 526853.4401 653099.3806 597607.304 0 0 0 0 C04418 N-Acetyl-L-phenylalanyl-L-diiodotyrosine;N-Acetylphenylalanyl-35-diiodotyrosine M+2Na-H Unique NA 666.9236 65.1 4 666.9384_99 0 0 0 0 412577.6573 712701.2957 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1056467.403 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 450092.8961 569906.7621 0 0 0 337290.6805 521827.8069 0 0 0 286727.2653 0 155704.7685 0 441606.4546 719574.95 692152.3199 0 467082.0992 371701.0248 0 0 0 0 0 0 0 0 0 335219.658 0 0 0 294513.1382 0 0 306732.1019 0 0 0 0 202637.6371 0 0 212880.7262 203027.2515 0 0 0 313416.1031 1144520.816 0 0 0 171836.3882 0 0 0 0 0 0 348737.3365 0 0 325868.9117 111400.4485 7208557.54 0 0 27107.76594 0 0 0 0 0 0 0 0 0 0 557867.3242 181217.8144 0 165137.8236 0 0 0 0 0 0 0 0 0 0 189189.5821 575324.1309 636471.6035 0 0 0 0 0 0 0 0 315209.1683 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 666.9384 99 4 666.9648_26.6 0 0 0 0 0 0 1523423.082 2064195.887 2364487.508 1788651.289 1942672.323 3249321.875 3687490.375 2137615.846 2946032.576 2494958.59 2142682.748 2390513.952 3177663.321 2672134.938 2008283.692 2764964.035 0 3126219.756 0 0 2958889.652 4077735.227 1485401.716 0 5969860.714 1959947.252 0 2331944.259 3845582.243 0 2542335.005 2003272.829 2133636.833 2436070.555 2383986.622 2321646.548 2062920.676 1932095.734 0 0 0 0 0 0 0 0 0 0 4129445.233 1723670.514 0 2210525.309 3188435.01 1628272.898 2952290.672 1679713.501 2372764.322 0 1350683.127 3981112.62 2514289.338 2221855.611 2424340.938 763380.2372 5225487.553 3305022.667 0 0 1794413.259 2932091.662 2726892.479 2617806.432 2589848.318 931324.7977 3665448.084 2430459.173 4875057.306 3017495.27 3528714.892 2148955.848 2349662.551 1963864.419 2456395.699 1740823.194 1061487.543 2331772.846 0 0 0 0 0 0 0 0 0 0 2255922.933 4725068.034 1564507.726 1105669.234 2965543.139 4081950.362 5385988.846 3361323.607 2848733.411 1075350.315 2760981.059 2503157.595 3140754.661 2482228.037 1791581.527 2881455.545 3154209.196 3049998.291 0 0 2384651.608 2314194.385 2626406.103 1731971.626 1911179.359 1726033.997 3473535.238 2134445.423 2278538.278 2557827.836 3761181.164 3887339.093 1974876.097 1438319.83 1457690.33 1818515.51 3630555.12 2882926.141 0 0 0 0 0 0 0 0 0 0 2830459.319 2344707.412 1779526.233 1531713.501 2616644.123 1602732.389 0 0 3052945.497 1950978.857 1953977.643 1840497.243 0 2041553.462 4265600.756 2675483.827 3235729.553 0 0 3328349.187 2037356.221 4118847.782 2306026.48 1997137.91 2300214.123 3290764.531 1850610.198 5861732.043 3226021.187 2742935.915 2818397.919 5466689.309 2324677.908 2062759.925 1020945.399 0 0 0 0 0 0 - - - - - 666.9648 26.6 4 667.0347_23.5 0 0 0 0 0 0 0 416996.5257 78265.25845 296130.785 0 0 279204.1512 242714.5873 194036.1423 0 0 0 0 0 334267.8528 282371.298 0 140509.1317 0 0 0 0 0 0 0 0 0 218021.2531 323254.7497 0 251195.4964 418118.2575 0 270968.2639 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272173.9831 335244.9404 0 0 248026.4468 342143.485 0 279560.3962 510761.6487 0 181252.1903 0 0 0 186516.8401 270739.4929 666712.846 358868.0302 0 0 0 345516.6043 323221.2069 161933.1826 278748.9539 214400.4611 483544.3818 0 0 334934.5786 309917.0019 425779.6679 286743.9794 0 0 200498.6539 0 204593.1776 0 0 0 0 0 0 0 0 0 0 118456.2402 320967.1971 275603.283 0 0 336800.3697 545656.8835 3840658.078 0 114529.6813 207543.851 0 221268.5415 239970.342 0 0 0 0 0 0 101604.2508 423344.0751 306288.4498 359688.3226 0 243717.5656 0 179240.2283 157084.1925 205359.3543 335701.8484 173218.2869 209406.2081 282998.6528 73407.63899 300587.3563 219520.5752 176601.8582 0 0 0 0 0 0 0 0 0 0 0 0 0 140478.7349 49657.82376 0 0 0 644221.2707 0 0 382758.4676 0 689545.3098 496901.6308 143651.3736 708536.833 0 0 0 171020.3362 344460.5792 0 0 0 183984.7266 957282.1105 568177.0179 0 0 0 0 0 393109.449 0 0 0 0 0 0 0 - - - - - 667.0347 23.5 4 667.1308_23.9 0 0 0 0 0 0 0 0 0 59359.20093 0 0 808643.4257 0 0 1126526.035 0 323856.6503 1329242.677 0 0 0 0 474439.3434 0 0 0 691801.8092 0 0 908108.2349 221134.3658 0 840434.4378 653760.1503 0 0 953967.3172 686007.1102 288524.1067 325144.0738 0 0 0 0 0 0 0 0 0 0 0 0 0 1538257.967 193808.2947 0 1044059.772 0 0 812934.9892 165521.1803 274024.3976 0 524893.878 524595.1007 833506.9267 91807.21833 388386.2643 0 1156689.85 516150.1603 0 0 565116.0251 85195.27668 0 0 0 0 150940.4746 0 349886.5684 2608667.606 992578.949 271479.9355 743109.6138 0 556579.5841 0 812642.5609 0 0 0 0 0 0 0 0 0 0 0 58913.18544 1482201.889 371263.286 214715.4095 1049727.287 0 1198136.755 0 0 668903.5073 168378.4742 0 398427.6977 639370.7443 903302.6671 0 587593.2744 1001951.249 0 0 170117.1437 5287668.26 0 335982.7107 209739.9437 277589.2802 1344893.271 75482.45035 149634.2412 190740.0414 479528.2344 291768.8386 0 0 352240.5455 64370.62627 540036.4232 159796.9451 0 0 0 0 92756.14037 0 0 0 0 0 260909.7481 183974.2403 266963.023 0 207841.2836 977076.5307 0 4095566.74 0 329899.4053 1294218.446 463793.0555 0 166998.7338 470057.7158 292683.4449 505831.0293 0 0 328456.0118 631363.7109 569872.3086 479163.433 356883.5665 312416.854 205547.5888 350477.8894 315459.3103 1364381.875 260937.9329 581666.0266 714389.1711 640979.9261 203132.9424 0 0 0 0 0 0 0 C05909;C19152 Leucodelphinidin;Coenzyme F420-1 2M+Na;M+Na Multiple NA;NA 667.1308 23.9 4;4 667.1758_23.9 51715.36752 0 0 0 0 291776.7076 3327109.171 271242.2735 451900.9025 295883.3795 164826.9117 2255818.143 638956.0079 238553.3518 1193987.65 135315.4477 2777461.848 415110.1458 618537.6583 169665.3823 117847.5817 285946.3228 0 1488731.107 808788.8523 929559.8304 417019.8091 274516.2891 293831.4767 0 348922.2182 195836.0105 0 410772.0213 151849.9791 0 540380.477 147843.269 791960.5265 315591.2483 270605.2413 60444.46365 270740.3151 174338.8623 0 0 2814519.169 0 0 0 0 0 0 0 1525108.041 719648.7951 1520629.626 762119.3261 716779.9919 907322.143 764914.2454 1220735.198 751778.7576 292142.7607 870073.6149 2070692.558 1844581.681 272536.1058 690662.0613 0 746852.8178 575004.3288 221364.6994 311993.7601 185883.0501 331966.6677 727650.4128 519587.2415 0 0 541574.011 546074.5911 889168.8883 319978.4901 833873.1816 475816.3552 242487.0282 0 187893.2178 436011.9747 209900.5692 1577110.112 293455.254 345638.341 0 0 7067239.491 4572241.938 2239363.322 5351011.552 0 330552.2721 124717.086 535929.632 0 137743.4196 277986.137 521499.6815 198530.994 192137.0919 139308.4356 0 322918.1351 208402.5109 242555.6674 292207.6964 139328.0652 736181.8771 430718.8435 266918.2048 1804639.45 2705920.089 271875.5757 270135.0828 337368.31 434213.7087 324670.1281 120665.6517 201636.0427 155302.6089 238574.8205 390258.0363 254761.721 889427.7295 420953.6041 467471.8339 1747876.939 139667.1222 45641.25056 400004.0427 395512.0326 433643.8549 409330.8873 0 4922835.843 4940254.963 0 4218262.564 478361.2266 185529.3015 174057.8553 656704.0074 1175838.552 282484.64 239100.4449 166242.9339 0 0 579106.2225 1348482.882 406090.2128 335981.4475 0 187407.856 261791.9813 287346.0771 273606.5482 1407523.169 1435535.176 1141193.016 287688.9879 247948.9283 286441.6579 2388311.133 770288.5226 563511.6577 410033.1615 453843.4227 141770.9074 981035.6347 338886.2145 899302.9718 495751.1907 174571.6965 113633.7465 101671.5579 0 0 1870256.768 0 916740.7081 C19762 Cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside M+ACN+H Unique NA 667.1758 23.9 4 667.3001_23.7 0 0 0 0 0 0 0 353230.0807 176351.0001 0 419092.3472 0 244425.8738 155059.8475 299967.1585 334638.8356 281869.174 295529.8313 196921.9211 303239.9251 207349.9955 254645.3386 0 120483.3424 0 0 152560.8588 153121.6052 0 0 387183.6411 176239.7738 0 252953.294 312177.8352 0 154666.1811 901292.3729 195383.7861 156567.0275 333003.702 0 0 279427.577 0 0 0 0 0 0 0 0 0 0 0 0 0 328769.4184 49270.45392 146161.6664 1786563.173 613533.8968 0 0 412198.829 919711.7882 201562.4817 256384.5768 276236.2344 87013.80929 0 0 0 0 0 1919201.882 1009320.75 520256.567 224225.5027 669341.8277 0 270604.5964 231630.4739 218823.7742 0 1747387.657 259631.5717 700006.108 584151.8142 260619.1897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1000037.997 148385.8067 329565.9749 2516384.3 1505356.316 687609.7057 201839.9688 520967.6375 586279.4546 345485.5829 479618.1505 264274.9741 271505.1669 201653.316 336918.7526 1830065.99 0 0 386825.5869 459035.6926 394415.2077 0 301645.7733 0 449170.1569 0 0 0 327401.5429 307856.8929 0 0 0 556687.7045 0 398077.2565 0 0 0 0 0 0 0 0 0 0 0 0 240263.8252 0 0 77870.58024 0 0 1291941.189 418192.4233 0 732038.1886 0 143401.3356 158094.6306 0 0 0 0 0 313869.3587 473278.3737 315231.4623 422099.4659 702427.4295 1259381.383 0 1359755.855 0 496938.432 541415.0527 147428.3372 0 0 618956.4458 0 0 0 0 0 0 C11365 Irinotecan carboxylate;CPT-11 carboxylate form M+ACN+Na Unique NA 667.3001 23.7 4 667.3178_23.3 0 0 0 0 0 0 0 98409.72719 44314.99538 145552.2625 311928.3955 302670.3182 101213.6231 322266.6228 975938.9769 446276.7284 0 170109.6472 119875.1698 154234.2472 0 112908.2452 0 104671.0281 0 0 160431.6322 2560123.913 91930.71582 0 96558.71596 0 0 163330.3162 52231.02818 0 123977.2093 120384.8918 51614.71678 346689.9447 372310.7688 192412.1329 140131.781 101643.0018 0 0 0 0 0 0 0 0 0 0 2990056.046 66479.77867 0 1517023.405 0 0 160498.2716 266347.4176 442254.1594 0 0 0 827451.6413 0 0 0 0 1465874.488 0 0 304340.397 0 0 0 261182.0529 0 652248.3729 112101.7558 947457.8221 511908.3649 932656.8384 0 0 785693.357 0 0 464984.7159 0 0 0 0 0 0 0 0 0 0 0 0 889663.9738 0 0 0 149387.6725 680021.4194 81570.33106 1395358.758 0 1222532.147 621106.368 0 208503.4221 0 517641.4895 0 705797.9212 0 0 292255.2718 261025.6894 0 311096.0152 392118.9909 0 0 399836.2797 338857.7184 21804.2569 0 456489.1972 0 1569844.371 0 380821.2866 1108541.76 0 0 0 0 0 0 0 0 0 0 179760.8537 110007.7029 230541.8614 0 211923.9132 363214.3013 253193.9738 0 0 1159141.735 0 167791.7257 58859.1798 0 207054.4136 237739.3869 0 1132706.3 0 0 706311.009 0 279987.9373 268459.5069 0 0 208705.8259 450869.1463 147227.8715 0 85402.14149 0 960577.9457 295488.4235 0 0 0 0 0 0 0 0 C08662 Barbinine;Aconitan-14-one 78-dihydroxy-20-ethyl-4-(((2-(3-methyl-25-dioxo-1-pyrrolidinyl)benzoyl)oxy)methyl)-1616-trimethoxy- (1-alpha4(S)6-beta16-beta)- M+H Unique NA 667.3178 23.3 3 667.4776_25.8 0 0 0 0 0 0 8587404.489 3395791.063 4250829.037 2986234.301 3334616.244 3883291.035 7392402.039 4753822.671 4904915.855 3774315.24 3836764.45 4015763.858 5923733.164 4062210.055 3096260.211 3844420.591 0 5145116.766 0 0 3024093.812 8045768.74 1959162.668 0 6088306.925 3278256.278 0 4718964.549 3879454.352 0 4474671.942 2919739.668 2639676.633 3759030.317 3662280.974 2921994.594 3100165.461 7979877.357 0 0 0 0 0 0 0 0 0 0 7119726.388 3319655.134 0 2735591.104 4540376.225 3706233.31 4023627.644 3289729.629 5160713.462 2107707.971 3473707.121 7606106.965 4967121.936 3498371.01 5195124.19 1762957.916 10629016.78 5765297.038 0 0 2854807.069 5113883.688 5588989.375 2727816.968 4171063.631 2624846.63 5226944.972 3590433.147 7779401.001 4498966.141 5265856.515 4409817.086 3757875.209 2317695.402 3371309.399 2732909.756 3393568.838 4489635.995 0 0 0 0 0 0 0 0 0 0 3751312.501 4463161.07 2591710.328 2163366.23 4998187.712 7347000.617 8439190.715 4465529.267 3404094.944 2888989.44 4073049.483 3837626.89 4784550.587 3767676.352 3325584.789 5027538.93 4331074.21 5736006.025 0 0 3557523.859 3779067.266 4338204.312 3619949.966 3410073.393 6309085.204 4267725.783 3334776.11 3079911.843 3194678.145 6123542.545 6542165.113 2837276.511 11901482.53 2888348.585 3406315.891 3753040.12 5465070.466 0 0 0 0 0 0 0 0 0 1534603.434 4574242.89 5721251.685 2459444.565 2820306.479 4178615.611 2392259.007 0 2091604.664 4999454.475 2619506.869 3985752.62 3143137.728 0 4110011.355 8070093.312 5582369.604 5157203.316 0 672793.2291 4274731.387 3788702.384 7802132.604 3695382.331 4412567.714 3977256.433 5678693.444 3986981.373 10241237.65 2961155.654 5582072.154 4862180.433 7531611.716 3673645.259 3692234.499 2120245.435 0 0 0 0 0 0 C08579;C08584;C08594;C08602;C15919;C16282 Antheraxanthin;Capsanthin;Flavoxanthin;Lutein 56-epoxide;Myxol;Caloxanthin M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple NA;InChIKey=VYIRVAXUEZSDNC-QGLVDCRNNA-N;InChIKey=JRHJXXLCNATYLS-BGZKMDTMNA-N;InChIKey=DYUUPIKEWLHQGQ-FJOIUHRLSA-N;NA;NA 667.4776 25.8 4;4;4;4;4;4 667.6036_23.1 0 0 0 0 0 0 0 0 62008.48189 0 0 124526.1791 792843.4789 0 0 49217.21655 0 0 0 0 0 0 0 0 0 0 0 482043.2568 0 0 115622.826 0 0 939836.0009 175450.2647 0 0 0 0 133727.4581 0 0 295874.9613 268191.5073 0 0 0 0 0 0 0 0 0 0 382975.7266 989522.8269 0 199662.1509 0 421684.0158 1378364.268 0 398059.5807 0 0 700167.7131 45015.96064 390658.9804 255278.7777 0 609021.0423 0 0 0 230028.3961 0 453522.4836 0 39934.80896 238685.4179 36091.71278 477517.9129 0 359636.3326 555375.2765 0 1291962.283 149547.6258 0 0 194827.288 48812.22339 0 0 0 0 0 0 0 0 0 0 339418.0885 222359.0811 0 174150.8087 0 408621.0247 214614.6283 602450.4839 372477.7351 0 59384.2464 0 362264.9458 660599.238 481626.6464 153661.6498 0 309442.2938 0 0 899961.788 114019.5634 243434.0568 745182.7424 198475.6981 0 0 325608.2038 0 129158.9867 302173.8564 550085.6516 86444.96951 0 212584.2427 1425161.971 549876.2969 162207.9669 0 0 0 0 0 0 0 0 0 0 224386.2049 625600.3648 0 160106.1946 287611.3121 513608.212 0 0 1441354.306 431815.0309 386087.6455 337746.4671 0 0 521373.0747 207897.1851 0 0 0 92230.65214 0 1417168.633 153880.2546 504522.8985 200267.1366 291556.0495 0 0 0 141836.1694 68495.18501 287632.2994 839371.7268 0 80789.95177 0 0 0 0 0 0 - - - - - 667.6036 23.1 4 667.6317_23.9 0 0 0 0 0 0 267526.9163 259549.4977 436013.7336 346246.8797 394483.5104 328298.9118 471868.9796 403910.5707 670121.0623 323695.2106 438386.074 514665.4865 425815.7598 465583.4848 471878.941 446966.5814 0 344021.9348 0 0 277932.223 556835.0986 256414.5168 0 416362.3608 333715.5671 0 292084.8854 373033.0016 0 384902.1323 316079.4426 327462.3203 387136.5322 366289.281 228441.2961 278926.6779 230636.3568 0 0 0 0 0 0 0 0 0 0 520286.094 0 0 0 1102202.284 726112.5782 1063302.011 0 931788.2645 0 908483.4031 3706074.401 518059.568 569909.6879 1299149.766 0 2769682.626 1176341.986 0 0 0 0 741448.0887 0 0 0 667354.2514 0 1828338.845 920301.2249 1358302.807 598009.5023 1295506.991 0 428294.5735 0 871716.5375 519309.7304 0 0 0 0 0 0 0 0 0 0 0 492314.9578 0 0 1331044.989 666333.3501 1007808.919 454840.5587 1147548.53 0 0 1700916.683 2962085.642 648996.7831 0 364792.126 804552.6629 719811.6756 0 0 539837.1955 991781.1957 1375162.194 571850.4876 0 751155.9277 2679461.116 0 605182.1421 841882.9193 1696187.168 1201515.037 574718.3847 0 0 0 884806.1869 499296.3631 0 0 0 0 0 0 0 0 0 0 417224.9687 161863.4915 0 0 661334.1988 0 0 0 985576.8714 0 0 0 0 288861.4748 899337.1743 604754.7114 379987.2769 0 0 0 1686561.691 911208.306 169227.8879 1196634.14 783760.475 815100.593 782380.0981 2867228.327 2350381.499 652901.0702 881841.0203 1512225.643 515008.1851 584631.0509 0 0 0 0 0 0 0 - - - - - 667.6317 23.9 4 667.7188_23.6 0 0 0 0 0 0 0 413938.7557 253938.0357 0 259370.9149 277202.936 472450.0001 0 591236.8005 121449.371 0 0 162038.6777 311771.3041 0 0 0 321651.5827 0 0 0 556656.0255 246278.0549 487236.5992 0 284698.0254 0 117846.0396 0 0 247219.11 0 252490.0328 256095.4987 339035.6221 0 225641.9456 153130.5381 0 0 0 0 0 0 0 0 0 0 206675.8039 1489122.213 0 0 0 479144.6139 309338.8084 511663.8505 384274.6312 0 319842.5576 0 428885.5374 233996.6503 212599.2452 201175.6741 1064039.999 166078.052 0 0 184733.6978 388444.9529 0 283052.967 440388.6962 187712.3947 404582.6342 328761.4896 329423.1992 220105.3133 578760.6513 1281787.528 0 295387.9631 0 562746.1849 343535.2278 473581.325 0 0 0 0 0 0 0 0 0 0 420569.1434 0 417189.5463 148193.7646 329591.5602 975858.1416 1667394.496 173392.2896 198260.6795 1040011.892 157454.6969 1350164.693 896472.2657 0 525237.5072 0 744808.4224 233398.9859 0 0 349646.3733 267531.5237 417448.4022 84363.00358 185671.5998 163338.1757 206309.33 280283.7059 0 378719.8767 58480.98463 573222.3201 245615.7705 33686.73221 104944.4608 531464.5194 769668.2373 574232.3763 0 0 0 0 0 0 0 0 0 0 72279.0578 183598.6307 233499.9931 530568.1414 743051.3853 394892.1853 659745.6246 629505.8363 1166686.624 193426.9582 270941.1365 1154391.649 0 94947.64893 361457.3616 213042.4386 1327039.432 0 0 159803.3874 161521.2405 0 129102.1163 0 1178581.148 126801.2608 561912.7193 273716.228 0 320933.593 624943.1137 427532.3039 266921.3349 0 628726.4349 0 0 0 0 0 0 - - - - - 667.7188 23.6 4 667.7982_23.9 0 0 0 0 0 0 289337.4203 389753.8708 695957.9515 794734.1317 458143.8478 584516.5537 724691.4636 894788.9441 588878.1868 619703.8974 480217.3898 451720.113 669445.3849 564228.5105 469614.2741 663701.4533 0 582474.7552 0 0 516913.1515 925286.935 379384.6016 0 940689.0415 477208.914 0 499781.679 519011.0827 0 518803.0333 516738.0651 398097.5841 581074.3032 422800.7657 402738.806 426175.8958 588866.2437 0 0 0 0 0 0 0 0 0 0 695077.8601 305148.4397 0 306905.3875 662534.8146 466163.9552 449944.1291 634159.9966 644831.2944 436558.203 492000.8366 846068.6554 807881.0734 340127.1363 727832.1235 247385.5492 1520438.252 1098063.641 0 0 325587.0822 643072.8695 1042118.257 402078.5637 374151.2911 301322.5178 613768.6195 365225.1247 974845.3972 920652.1609 1153798.545 800654.25 585339.1508 193694.8784 598145.5205 366900.4657 522283.6305 528122.3986 0 0 0 0 0 0 0 0 0 0 140915.3659 579018.1491 181556.5804 302236.3925 569339.4332 749846.5909 1498359.302 555806.2268 271534.6468 492102.0277 509534.0034 361499.2954 826522.6846 657971.693 721422.7426 623819.333 530181.3344 703805.6011 0 0 503914.6232 666877.9901 1246153.164 688639.8941 486334.157 570083.2273 989151.9479 626906.7718 378975.5499 727575.7045 800552.0598 862672.0624 527503.1388 280396.6652 285149.7019 434332.0801 537636.7186 751530.9737 0 0 0 0 0 0 0 0 0 0 394304.6595 256602.038 387471.1497 685023.6391 645572.1823 557803.2794 0 0 807429.4805 477591.6247 518742.5952 339301.3029 0 387146.662 606037.8695 310905.164 552520.9131 0 0 675794.6242 482509.0387 1859236.586 512409.3051 739342.9509 691344.2117 744980.2497 331653.8763 988904.4087 564007.4681 856403.2242 380248.0235 1246872.101 587685.4331 707550.0968 29463.56415 0 0 0 0 0 0 C03832;C15718 353-Triiodothyropyruvate;3-4-(4-Hydroxy-3-iodophenoxy)-35-diiodophenyl-2-oxopropanoate;Pyoverdine I M+NH4;M+2H Multiple NA;NA 667.7982 23.9 4;4 667.8874_66.7 0 0 929896.6777 2108081.804 0 0 0 0 0 0 0 0 0 0 0 0 165245.4288 0 0 0 0 0 0 0 0 0 0 0 0 1318258.759 0 0 0 0 0 4075338.675 0 0 0 0 0 0 0 0 0 0 1338914.357 1086212.392 1400070.884 2941941.467 1620360.354 1244312.633 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 814737.602 2445329.955 1835854.165 1681995.757 1643592.358 1732288.216 0 0 0 0 0 0 0 0 0 0 5016275.347 0 0 0 0 0 0 0 0 0 0 0 0 0 1158059.447 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2304753.538 943398.3196 1578422.836 3570104.847 1449649.474 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2238290.522 0 0 86162.78748 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1152927.685 1589295.899 1568532.62 1586833.446 - - - - - 667.8874 66.7 4 667.9094_65.4 4631166.224 0 2508906.919 0 2241450.474 1339475.394 2136372.603 1216039.743 2305007.737 2483617.681 5166305.888 2146869.108 2644958.163 1792500.752 1997385.78 2776141.258 877872.4714 2124027.826 1508815.713 2001875.592 3919697.236 1361811.385 2357264.876 2517826.727 2859364.703 2427175.871 2094366.39 2962933.266 1437199.048 2931068.947 1732885.862 2437275.11 824906.6135 1233247.117 1641619.169 4272385.919 3720163.185 1575190.435 1560783.61 2697392.482 1764059.382 1483024.088 2050801.149 1906518.623 1365735.586 1389549.084 0 0 0 0 1402738.084 6116304.692 1896206.688 2044363.111 2402594.661 2321253.782 2019393.718 2248552.194 1929942.145 4657838.625 3080933.318 2300008.016 3168774.891 2391940.085 2775631.597 1638944.101 1949212.196 2437085.37 3156141.526 2530940.911 3353193.944 1047749.39 1522154.811 1306898.184 1110036.115 2813472.533 0 1893682.012 1548088.63 2520375.843 2709583.213 1646064.439 2414786.631 1251964.596 1158582.336 2468110.22 1618144.725 1000684.092 1858171.945 1875348.919 889460.4589 1152060.898 1898099.042 2112890.072 0 3225547.052 0 0 0 4314822.4 1977777.476 1290641.507 2254198.173 850997.6827 914559.8472 945212.9414 2151372.368 0 1458619.663 2054448.853 0 2193138.989 1410200.569 2397339.633 2532706.807 1590776.899 1283192.445 2801955.386 2114812.681 2327430.57 1431883.651 4437126.021 2220641.464 321591.4203 1828275.645 3038384.153 2750092.636 0 1869934.857 4871897.678 1978495.661 1706943.202 1474533.126 2751544.35 2318914.897 3588768.972 2614307.799 2267558.506 2121061.151 2444220.747 1794857.409 1478325.023 1370766.833 0 0 0 0 0 1066797.696 1323532.707 668979.5581 259243.4668 1722097.279 1510116.657 2081655.67 1634513.317 2156887.439 0 1809845.356 2466606.567 2515495.085 2662608.417 1737232.147 2286298.161 2635498.53 1804746.528 2854097.089 1362303.544 1170307.113 1897702.983 2495584.205 3560581.142 2950297.533 3426142.194 3108502.826 3229218.549 2462717.779 2890054.011 2167890.261 2182088.546 2454070.056 1605112.477 1522876.015 2746737.205 1872226.754 1228711 1802281.046 0 987713.5857 0 5367727.685 - - - - - 667.9094 65.4 4 667.98_26 0 0 0 0 0 0 3375617.729 3057360.123 2686318.245 2103503.624 1832019.811 2748992.357 9006792.469 3373574.105 3240100.935 2589336.098 2505154.186 2326704.636 4479897.982 2875947.143 1858076.311 2394255.341 0 3505134.885 0 0 1913390.434 8149302.978 1003763.941 0 6716044.898 1724440.937 0 1832086.397 2708310.336 0 3055003.316 1535857.271 1226654.48 2791894.53 2314880.726 4231834.746 1823997.454 3982014.744 0 0 0 0 0 0 0 0 4486180.096 0 5249613.756 1913259.206 0 1511768.876 3664066.807 2292893.827 2712753.102 1936372.968 3941597.153 995654.2122 2475855.123 5939039.863 3574052.433 1840128.176 3927937.491 1017372.146 11747123.71 3269604.866 0 0 1920965.248 3367746.711 3852519.773 2363486.308 2541867.992 1037373.193 3438778.7 2411334.712 4889530.075 2977032.746 3820342.793 2626446.181 2691936.003 1027059.403 2412985.517 1571182.265 1983368.539 3057875.428 0 0 0 0 0 0 0 0 0 0 6952405.556 3858862.008 1358660.781 605873.5122 3742907.99 7464332.118 8757959.986 3229221.199 2134300.404 1367242.414 3250309.692 3278115.802 4427593.823 2056149.267 2261117.295 3973443.441 3580274.704 3047175.582 0 0 2126508.591 3007721.45 2980478.384 2523703.228 2184149.329 3623633.824 3578313.129 2161728.73 2012519.262 2637577.872 5767107.507 6326725.781 1391033.522 7055885.925 2013528.072 2073946.672 3282937.749 3008750.498 0 0 0 0 0 0 0 0 0 0 3760789.756 2369773.668 2149079.36 2186293.49 2849970.859 1861945.048 0 0 3251767.306 2290753.063 2725932.845 2451110.788 0 2844398.119 4036186.182 2968354.367 3468066.871 1125868.248 0 3050738.818 2664033.08 8111940.653 2713110.752 3119819.596 2879448.446 3424760.143 2823959.126 12645836.63 3136517.676 3500712.304 3354303.766 4438441.162 2671015.89 2596954.376 1858615.072 0 0 0 0 0 0 - - - - - 667.98 26 4 668.1313_23.9 0 0 0 0 0 0 204635.5074 308500.6878 0 478697.3308 354791.44 558762.5042 727697.3307 563390.862 779125.1481 702362.6382 509269.3025 408610.2746 469692.1917 519498.5332 625919.9798 348074.3269 0 975207.3133 0 0 332723.7691 470403.41 294038.1692 0 611057.7625 263377.7871 0 507087.2764 729861.9987 0 477714.6322 371008.5131 553846.0024 561624.9669 582045.0091 271693.4633 349669.65 479955.2128 0 0 0 0 0 0 0 0 0 0 596855.9847 250542.4833 0 721066.762 749307.2628 443608.3918 735689.7643 315881.844 725915.9738 177818.4604 352574.8261 697858.5593 358610.0543 594776.228 542365.035 309453.6053 1527028.19 357060.0712 0 0 244382.2563 709472.0356 501144.5288 245699.5214 831834.3036 272221.6585 722589.1719 294711.8544 1079927.185 384325.215 851180.7838 712351.7836 765830.2443 225333.9347 636219.5259 331330.5725 371108.815 388783.9899 0 0 0 0 0 0 0 0 0 0 98371.59881 598163.2535 264351.0777 287332.446 677426.2911 708095.4621 1010701.791 1026169.691 729896.5332 344928.7037 594909.0124 327810.2433 1333936.706 329673.2279 777166.0449 551971.9777 596570.8045 1238780.432 0 0 485969.0933 214824.4978 471130.6527 647028.6324 438095.0273 286395.8262 428136.4832 394542.2066 637021.011 318666.2361 982007.9205 1387665.379 319267.3722 246297.4625 251045.0212 290771.7647 1076204.623 593837.1248 0 0 0 0 0 0 0 0 0 0 439978.5181 339346.3451 206178.8955 213786.2731 224671.8914 286760.6004 0 0 770582.5875 233265.0059 455496.8216 407330.007 0 870498.4027 493680.3188 491127.1768 668776.3506 0 0 759955.6208 1161487.054 1353297.703 470823.2222 498084.5482 1393484.856 835401.6406 471526.8659 662646.9823 309216.4095 577120.7004 459661.0732 931201.2794 588738.9663 395507.5215 98236.13863 0 0 0 0 0 0 C08112 Cefoperazone sodium M+H Unique NA 668.1313 23.9 3 668.1968_77.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307132.4076 0 0 0 0 0 0 0 0 323391.5305 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3779010.377 0 0 0 0 0 634397.8535 0 0 0 356573.8945 0 0 525256.3161 0 775620.1553 0 0 588541.3548 0 0 0 1134187.443 0 722133.6524 801908.1887 220970.3988 584655.8864 403825.4164 1004111.786 327238.9323 0 210125.0713 0 0 0 0 0 0 0 0 0 0 898311.0132 0 497142.4889 0 909249.6958 824191.7541 0 0 0 0 0 0 0 0 1275158.308 0 0 0 0 1154422.619 528622.7519 1544205.749 0 0 704211.5426 326832.822 351186.4071 154192.8815 719779.9826 348378.2849 942407.387 520858.8845 783668.0258 440305.802 0 0 339733.8676 317321.4233 0 0 0 0 0 0 0 0 0 0 0 0 393887.1481 0 0 0 0 596832.8814 386833.1833 1213884.85 0 0 0 494276.7543 0 0 0 0 0 0 0 649484.4441 472842.586 887177.8894 346116.2073 0 665240.1179 1292114.577 468654.7776 547333.5449 0 738317.1002 789050.0088 477701.9839 440993.4729 0 0 0 0 C20573 Aldotetraouronic acid M+ACN+Na Unique NA 668.1968 77.4 4 668.2131_23.9 0 0 0 0 0 0 0 300769.0542 0 0 332468.4234 0 0 324840.0733 141576.5706 147707.9595 113860.2805 1481221.284 428617.5709 0 416697.3335 424457.0939 0 0 0 0 399195.3736 369815.8877 0 3207610.896 172676.1604 252902.9411 0 1060674.814 137316.4741 1601485.011 110841.969 457024.2808 426647.751 0 190370.5642 144828.7027 149873.1354 141006.8832 0 0 0 0 0 0 0 0 0 0 838125.644 261968.5846 0 0 398732.22 451747.6574 0 33853.73881 464098.8372 155340.3721 1697351.402 377794.665 1090843.967 132450.2468 423608.0785 195039.6685 0 223779.0117 0 0 0 126543.3982 452683.9043 601709.5435 274746.0298 939575.1775 529314.199 713247.4915 487961.0012 0 589089.0157 1242730.316 243063.6763 0 996638.5179 190800.8763 283501.0508 264714.6394 0 0 0 0 0 0 0 0 0 0 101027.5833 389496.2592 231204.24 292874.4263 412990.4735 1654406.612 249975.4631 241692.7997 0 1042057.746 273108.0825 220518.504 0 651865.8523 0 0 0 0 0 0 878494.6737 182655.2001 708705.9549 0 334274.9339 363575.6639 356888.4695 642076.7538 1256575.451 240820.9404 1923120.284 949069.92 0 438036.8997 104970.8987 254497.9182 287452.8138 573689.5551 0 0 0 0 0 0 0 0 0 0 325770.217 424995.9247 0 0 724326.9878 0 2487485.675 2328810.568 0 0 524685.2185 262979.4797 0 424850.1917 622231.1164 0 427747.4324 0 0 181579.7615 0 680305.7964 595869.4857 242510.808 179561.4028 316755.4679 537645.6235 908191.3076 302862.3718 264429.2211 0 0 570103.2045 270721.0917 0 0 0 0 0 0 0 C20164 DPDPE;25-Pen-enkephalin;Enkephalin penicillamine(25)- M+Na Unique NA 668.2131 23.9 4 668.2969_23.6 0 0 0 0 0 0 228982.8891 210295.9107 361350.2502 279061.7967 95059.9897 1088265.415 748394.712 398234.1426 529677.2802 241774.8203 282572.0915 175351.6089 366387.6846 340501.3976 311221.3845 0 0 356330.9553 0 0 235006.9945 848202.2264 243475.1775 0 889486.5883 308593.9789 0 257309.0904 324986.4565 0 262621.5913 195423.2871 201818.2119 265404.9671 228937.9864 251378.3589 142110.3406 111437.8962 0 0 0 0 0 0 0 0 0 0 193771.3248 165528.1255 0 62312.821 354396.4103 164843.1636 543442.2099 462515.099 618269.5487 197673.5874 63362.30009 628277.0924 562402.6152 232613.3753 490700.147 95420.22889 379807.9443 725703.2756 0 0 181768.2711 250250.378 671709.428 156293.0767 310097.9255 458188.0254 702339.8939 155003.9528 594424.4289 242493.5981 836793.805 534240.8277 670475.3949 113623.4422 205116.3498 297600.8913 296671.6937 689146.2675 0 0 0 0 0 0 0 0 0 0 213933.2343 195494.0282 218758.3794 234163.1443 456244.8555 479880.6969 697457.7111 324576.6256 0 174356.2323 282333.9544 201250.3152 400844.4825 298064.6038 315424.676 571381.4667 269042.7577 334114.2605 0 0 327747.2798 393887.9498 394083.9637 454555.3299 412848.1483 388510.4017 392199.0282 558267.5584 257098.5907 366063.3291 412819.456 601457.6808 319025.7154 130790.9954 240489.0496 260342.6369 371786.0913 422890.4664 0 0 0 0 0 0 0 0 0 0 179405.7717 275655.6622 187335.7462 235947.7545 184890.1291 276356.151 0 0 648202.2507 467828.1227 1015326.58 208831.525 0 0 0 299327.193 398491.6276 0 0 306891.8337 479112.2604 843800.2582 309956.9801 258747.5917 318487.3321 791269.9812 257163.2218 664836.3935 384577.0296 452679.6894 254016.2454 474054.4642 248615.4592 206376.3321 122527.7632 0 0 0 0 0 0 C06740 Glucosyl-limonin;Limonin 17-beta-D-glucoside M+NH4 Unique NA 668.2969 23.6 4 668.4673_26.2 0 0 0 0 0 0 12237124.45 13288687.4 18760726.83 15780194.38 16900107.61 19716421.48 32097983.9 20132602.3 20260960.5 19228110.22 16870301.23 19944505.74 23779072.11 18016357.39 13519978.92 19875331.21 3536106.996 26369139.21 0 0 14055449.83 32829335.04 12357979.22 54227307.86 25362354.55 16245423.02 4316787.516 17183597.32 21704948.33 44715477.35 18772739.14 15464387.18 14040581.9 17967427.47 19200211.25 11684656.91 13730134.03 16845350.61 0 0 0 0 0 0 0 0 0 0 26150152.9 11697046.58 0 20673471.51 25084884.55 0 18339978.14 17209182.3 27347699.28 0 17398116.56 29728098.88 22537567.04 18971908.99 20386196.2 11989497.37 41090633.75 19227163.15 0 0 10298269.97 27425682.74 22842558.27 15108835.15 17294047.26 15939714.02 25068618.03 17509818.92 34777053.95 19162980.15 26583291.6 19869675.44 18279771.66 15004731.65 19848877.78 13968858.84 20668148.65 24923123.3 0 0 0 0 0 0 0 0 0 0 19024130.4 21514385.92 9072978.663 10656282.47 28227434.87 40317859.75 38637403.5 22278666.52 16832321.39 12674972.77 25685635.17 21964176.98 24464386.88 17436073.75 23859119.56 30858298.02 21600189.77 19731309.33 0 0 13516302.09 19413919.3 19792683.2 17129435.25 15881164.31 14731511.05 22528747.53 17490364.12 14774391.27 14949240.61 30013233.58 29886584.59 15655191.66 10143114.83 15819102.61 16480116.47 23538250.93 21952925.86 0 0 0 0 0 0 0 0 0 0 18795138.14 11028139.27 11322485.89 13525918.01 17637397.84 9875728.351 39503645.56 51157673.05 18333248.96 14994908.11 21229071.88 0 0 10885943.74 24661449.02 18857724.11 22237146.98 0 0 18931053.14 18942008.54 27449712.69 14090852.33 17884280.57 17125324.58 25991363.82 16335116.32 36778135.41 15221895.98 20405864.03 18073887.88 24836386.65 16520152.05 12302859.5 6179838.884 0 0 0 0 0 0 - - - - - 668.4673 26.2 4 668.5224_55.7 13478157.95 7499877.96 13170611.24 14405489.88 13467801.42 13172243.84 10806495.86 12180131.84 17103754.9 13887924.97 13669479.63 13281996.07 12164830.05 17981243.5 11490895.08 18776098.92 16022264.34 10606363.58 13851101.07 11824103.99 15262589.32 21013980.13 8638274.374 20420966.09 24798377.89 12355842.11 11019783.38 14650603.27 13220289.72 32807633.35 12331736.74 12305534.21 11681919.97 13074154.43 12862270.5 12318097.45 11906130.99 12827962.32 14370668.49 12095184.6 13145642.12 14056186.84 15089266.47 14024164.65 23863273.66 12918414.52 10819787.76 7022351.317 8986704.706 6131639.595 4553433.718 4549729.03 13752881.21 8734620.027 16016320.26 13055993.02 21096082.2 13611507.79 21674265.04 14180567.67 13773905.22 14817064.18 20183568.23 14952505.54 13947291.8 10809748.38 11889280.73 12919959.11 20070129.06 13346204.1 13943852.7 15613726.4 6986691.525 7047523.146 13982555.59 26410557.14 15677579.45 12053325.48 13800689.67 14491370.97 14836675.51 15648642.58 14450245.19 16529540.97 15965336.13 24721884.1 15025038.35 14489188.14 13835814.96 17437759.33 13339093.99 14028231.72 19213588.41 12370117.87 3136163.712 6107627.285 2137992.741 1599506.317 7242348.43 3426892.619 10430112.71 6018358.764 16660828.06 13167168.37 14120677.05 14481135.33 14605127.6 17903583.84 26839315.13 11913733.36 15816242.64 11491169.37 20180452.61 16446808.12 12338794.49 13915350.52 13971008.07 23867658.87 14817206.04 15842327.39 5812009.601 5848774.599 14171274.32 14360985.76 14717406.4 15388404.77 14053169.01 15163073.89 20562651.72 15490902.05 17253701.12 13758818.81 16741584.01 20641114.54 17829408.52 13934687.39 13903208.36 14001383.37 17280830.18 15026336.47 17288826.38 18588571.15 3311687.463 2974758.855 1992620.926 5711045.229 9610821.113 7198590.766 8145689.698 8343234.015 14344711.44 10530740.02 10505310.54 10950701.03 13217249.38 13499844.83 28461977.6 29784756.89 11506154.52 12525441.87 15884781.68 16505893.68 13929365.44 13712884.41 13608433.93 12950515.34 23939646.81 8195190.853 8106633.65 15167998.85 13909315.11 12952480.24 11921425.37 12605803.42 14898949.85 16558408.44 13932278.73 20808442.67 17418685.37 12638396.82 16998173.54 12891187.88 13753503.85 13268681.23 14520996.78 13640909.77 14566022.42 10885396.38 11768553.14 7436611.809 28588161.69 - - - - - 668.5224 55.7 4 668.6263_24.1 0 0 0 0 0 0 0 240985.7809 0 0 227505.68 0 477027.0805 145434.1562 0 0 0 0 120900.1425 559788.8807 32161.666 0 0 279813.5528 227345.2482 210643.9185 0 0 0 0 450863.927 391820.658 0 0 534967.404 0 253504.9339 1574218.081 448209.9586 0 275413.4516 1332936.558 0 0 0 0 0 0 0 0 0 0 0 0 1328994.268 0 0 0 1046953.856 0 0 0 0 0 0 800862.0785 0 764072.8869 0 0 0 704687.6812 0 0 0 0 0 1218886.663 0 605022.7436 0 0 718748.5882 0 0 939200.301 0 0 722756.3246 128821.3701 577375.7626 1719861.638 0 0 0 0 0 0 0 0 42894.52249 24713.80939 0 121236.6804 0 356154.6611 2065907.623 598116.0361 857515.4761 0 0 0 0 940954.3976 0 364246.0194 0 0 960269.7251 219258.2888 57264.30427 0 265798.3605 400074.5825 1450157.661 150003.3671 396839.9594 0 0 0 677858.5198 0 0 1184776.473 0 98876.59231 0 334268.1492 0 0 58362.43432 0 0 0 0 0 0 0 140908.4738 171662.0785 319607.2304 517918.7476 229252.6903 271034.3327 242803.2649 744354.9134 0 0 0 364130.6354 246398.9565 0 0 1432909.313 352097.6418 342601.505 399522.3866 216406.9754 0 810166.1769 289616.5886 426522.9888 0 191599.4536 706110.0355 0 0 0 0 0 658285.7808 0 0 218545.0434 418731.0014 0 0 0 0 0 0 - - - - - 668.6263 24.1 4 668.6717_23.8 0 831179.0478 0 0 0 0 0 0 641618.8479 0 0 0 0 0 110484.9158 0 0 126538.9547 0 0 0 0 0 0 0 0 0 141837.8006 0 0 0 0 0 0 0 0 118901.7808 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 457094.4222 0 0 0 0 0 0 0 687002.1777 0 0 162795.0513 0 0 0 0 0 0 0 0 0 0 122021.4029 4043.825317 0 0 0 0 0 0 0 0 583171.8425 0 0 1125819.141 633675.3897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221713.6482 0 0 0 0 0 1891914.738 0 0 187328.9495 0 0 0 0 0 158372.908 0 0 0 0 110335.2052 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298709.6292 330417.2499 174041.2877 1510081.008 0 0 0 116629.6705 0 0 277751.4685 0 0 0 0 1635191.816 469470.2391 87399.5345 0 0 0 0 0 0 0 0 0 0 - - - - - 668.6717 23.8 4 668.717_60.1 3227549.483 0 1896937.489 2232722.61 6415773.663 6168592.443 6660998.713 6818445.062 6284362.116 11318811.4 10669923.48 8682654.841 6023825.864 10260094.9 5686108.936 9004513.555 4087375.103 4031010.275 8375858.86 7985272.294 10978375.22 7739967.188 3625595.792 6332887.266 6202412.839 6296528.345 4542196.967 12160494.38 7400895.185 13513905.7 6136907.342 6958114.779 4175693.317 5996412.424 6622199.799 10900947.15 9755634.852 5710367.762 5491813.954 5750919.626 5843613.922 5805260.274 10454136.32 8439483.156 5763221.335 6353345.4 1864871.113 1551883.446 0 0 1487725.691 728760.9591 3682496.007 3841071.588 7663679.927 6921546.756 7601114.841 7199550.202 8540531.865 12461885.36 5618796.968 8037425.543 6701253.643 8523326.135 5753847.929 4283554.565 8067394.78 8275344.547 7804377.358 7513362.968 6865061.559 5133641.499 2789754.255 3013915.986 8211498.492 11540453.34 4636641.576 6954967.663 8445267.297 7038144.356 8143059.582 8881155.026 9311047.621 10225177.03 6620581.851 10465504.13 8286441.066 7769012.301 7341077.513 9073763.68 5645417.768 7559304.363 5185830.285 5470059.832 848452.731 1141490.404 0 0 1747467.825 2163355.763 3572738.699 3674738.27 11670620.55 6899053.3 5722116.366 6866936.057 8193935.032 8341962.571 11308657.89 3476274.269 659973.348 9107879.208 7883832.183 11583804.1 6218653.598 5394495.368 6287886.86 8139751.662 8643253.3 8423980.606 3758290.965 3656419.747 8377179.396 6861181.43 5658645.383 5709165.326 5725546.045 4829387.505 9123272.764 8038428.984 7219247.964 6760313.028 8285506.082 6988050.003 10406246.27 6199495.394 10313212.91 6056590.114 11848060.55 4681534.929 5194352.703 5255096.987 1824235.425 1966851.479 0 1694738.888 2455446.799 2518169.444 4368352.265 4087971.298 7886004.418 6995563.165 4740408.72 6312098.043 7054452.817 6102414.346 8825906.056 7410016.23 6091461.362 7419196.382 9722948.127 9210160.704 7487258.101 5580057.667 6114340.276 4082388.619 6705917.905 3850507.216 3827706.564 7453768.277 6835220.807 10055619.03 4166407.673 8279175.405 6498578.022 14379243.29 8198965.095 9843753.188 11672924.91 8560343.767 6444064.052 8421413.189 7659046.531 7991181.727 7680240.794 5430617.221 5487071.937 2779533.151 2323155.618 0 3921099.035 - - - - - 668.717 60.1 4 668.7506_23.4 0 0 0 0 0 0 0 0 0 0 0 0 238056.0147 0 179979.2519 0 206000.9736 0 0 0 150921.2818 0 0 0 0 0 0 517776.5802 0 0 0 0 0 0 0 0 0 0 0 0 148801.9711 0 0 130736.5262 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396791.3225 0 0 0 0 0 0 0 0 0 212583.0936 235864.9358 0 0 131262.0606 0 0 0 0 335169.7158 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 101314.245 121539.6311 0 0 0 459671.8657 383631.8399 0 392103.8833 368553.688 0 0 154914.2253 0 0 0 0 0 0 0 0 148369.8365 0 0 0 0 236496.9427 165682.9526 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155730.1126 0 0 0 0 0 0 0 0 482575.9958 0 0 0 0 0 0 0 270367.7007 0 0 0 0 0 0 0 0 0 - - - - - 668.7506 23.4 4 668.8483_66.6 0 0 0 0 657540.0683 3441552.432 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 442141.794 767063.6006 0 0 0 0 0 3113255.123 554185.6571 0 0 0 0 0 0 2680451.713 0 3736554.595 0 0 691266.5488 0 0 0 0 0 0 0 885253.2528 973040.5324 0 0 0 0 0 0 0 0 0 3206082.417 0 0 0 0 0 0 0 0 1047944.915 1559065.444 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3318565.82 0 0 0 0 0 0 0 1145837.819 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 802304.1499 1088059.086 0 0 0 0 0 0 1573474.31 0 0 0 0 0 738018.2244 0 0 0 0 0 0 0 1423662.279 0 0 0 0 0 0 1249092.535 1219116.735 1366225.152 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1392320.154 0 0 0 0 0 0 0 0 0 0 0 0 0 2380349.525 0 0 0 0 0 0 0 0 - - - - - 668.8483 66.6 4 668.8681_65.5 27237689.81 19156396.29 24933613.26 16345468.03 25824069.77 24101358.42 30707585.17 24655848.69 24311486.45 22829396.97 21886907.45 27007958.1 22763155.9 22556188.43 24946868.37 22831026.53 23062319.52 29728574.3 26441857.41 29881391.3 23634983.52 25964955.65 28812882.27 30460658.39 23905490.91 27205966.68 28134886.36 23092991.49 23616786.91 28986783.96 25588158.11 27166581.88 24481037.71 27338801.55 25413092.96 26578871.27 24181088.71 25085184.05 27289676.7 28117361.79 27139935.42 26079233.09 21553110.09 25951745.95 24985406.17 21868288.41 15249422.95 15496780.63 13982628.65 18735677.45 16960058.28 17345840.66 28443440.05 28430675.54 29637156.25 28074009.62 25587660.5 29891318.81 28542211.69 25694962.38 32174970.79 28239029.78 31440844.36 24088572.97 31708526.63 30838699.52 26372391.49 27867160.8 24429715.89 25505357.73 28677825.22 25081519.15 24421884.26 23871988.98 24861480.22 24599408.52 25479866.51 24007087.07 24253574.35 26278177.01 25481303.95 26658737.4 25637582.28 24218688.03 25294861.4 19943573.34 24601151.41 23512976.5 26284600.43 24291062.28 25096154.48 23664404.27 21835089.79 21871378.95 15021906.59 14990962.77 16504441.05 16947261.91 21645861.26 15477822.49 26825659.66 27060898.23 27852172.83 30433924.21 25735467.96 29256819.95 27976260.37 27791750.91 25095445.74 19344681.11 24920746.76 27757739.93 27084369.51 24965480.41 24932615.07 25364291.01 26950060.76 27053240.1 23822859.73 29216482.49 25622923.79 26989614.33 27895353.9 28506864.09 25599567.15 24301381.43 30505482.18 25473921.34 21969085.15 22169971.86 24546912.95 26144793.59 21328557.29 25350414.21 22817804.05 26786891.11 22853033.18 24138105.49 24086715.87 24904103.03 24661202.16 23223969.85 14012942.5 13156479.68 14311036.62 20509992.37 23462314.8 21200688.2 23156524.59 22706414.29 24595483.26 28051223.95 25140621.69 24803466.26 23305118.33 24893630.55 29087247.28 28794404.24 27230311.99 24006998.24 23322095.36 23085206.39 21998969.12 25854539.14 25797384.82 24785184.89 25480716.86 25299016.53 23564336.12 23059849.45 24577646.4 32339162.16 29650342.41 25300953.38 24554361.13 23619725.86 28031419.54 29461922.65 23359702.54 24870838.1 27657704.74 23476346.86 30115280.55 24965744.16 20814392.86 24467878.06 24950191.68 24007056.28 16393141.12 17788730.74 21286555.62 C17103 Costatol 2M+H Unique NA 668.8681 65.5 4 668.8937_24.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 460772.8915 0 0 0 0 0 0 0 0 0 0 0 0 0 489430.1309 0 0 0 0 0 0 0 0 0 0 0 486585.9031 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298511.869 0 247187.9799 0 0 0 0 0 0 0 0 0 0 0 0 1039686.072 0 0 0 0 0 0 0 0 939213.4155 0 0 0 425597.3117 564108.4708 0 386714.9737 0 0 0 0 0 0 0 0 0 264206.1732 0 0 936789.6657 0 0 0 0 0 0 0 0 0 0 0 487610.083 0 0 0 0 0 0 0 0 0 0 0 0 0 0 745773.3212 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 668.8937 24.4 4 668.936_96.7 12686552.72 0 0 0 0 0 0 8689478.009 0 291966.6989 462607.7013 0 0 8966035.672 330052.4195 276424.1716 0 275133.1178 286489.99 0 281065.7301 329966.7771 0 282048.3248 0 28968055.21 0 0 0 0 0 0 0 0 241887.0152 0 0 0 251325.2787 0 0 0 576980.3976 0 0 513875.3747 0 0 0 0 0 0 0 0 0 792706.7582 20874169.16 0 680619.4062 0 0 0 0 0 566661.9548 594202.7379 686145.0886 473342.8543 0 469316.3853 0 0 0 8001986.594 490764.0076 0 0 621262.3457 786611.6688 0 0 0 545919.4618 509237.4307 610554.5054 0 587173.6235 776264.7101 570835.8381 692970.7401 7508204.681 0 0 0 0 0 0 0 0 0 27492824.13 0 224106.6554 0 212296.2662 682146.0203 0 552330.4376 533656.5001 0 245533.0004 0 247090.9329 334872.9559 610088.4894 589469.5677 0 486408.4593 508700.4024 559745.8362 15950974.72 29451001.58 378532.8891 361791.5083 0 156272.2924 435430.3857 345545.9644 291435.8161 0 193793.4311 0 257824.2775 527755.9883 170754.5809 651269.4187 585797.7099 0 0 391534.5113 0 0 0 0 0 0 0 0 18575124.01 22584266.41 767708.6646 1212088.628 1161474.252 1131097.066 1082378.389 629861.4791 761502.4374 0 843350.0622 686261.3752 0 724177.1793 0 0 0 0 952441.0876 1237645.997 0 790861.5038 0 760639.2788 0 674867.4984 0 675618.499 655671.5467 809219.9329 0 706756.0704 0 633950.6673 866122.9376 825348.7074 0 0 0 0 0 0 0 - - - - - 668.936 96.7 4 668.9655_26.6 0 0 0 0 0 0 2981753.844 4371712.607 4665682.583 3582996.892 4561749.221 4786238.885 7201363.136 5232239.597 5036077.852 4531464.333 4728872.799 4764756.29 6474176.924 4514519.15 4647556.44 4932871.912 0 6501401.844 0 0 3988990.92 9290684.123 3652024.118 18383887.2 7256816.544 4239643.181 1720162.084 4749538.257 5534330.995 15764565.88 5574438.918 4018903.622 3667377.513 5003763.004 5010081.348 4402102.575 4163857.633 4416638.155 0 0 0 0 0 0 0 0 0 0 8652644.434 3058984.16 0 4506338.325 6473809.826 4970442.363 4829993.494 3768675.49 6983143.554 1548176.102 4637744.509 11029144.81 5926001.555 4988005.515 6722268.448 2311266.733 16576756.34 7432017.286 0 0 4095298.997 7235432.553 6512987.824 3759431.818 4555224.126 2048496.77 6342507.04 3795291.202 8216857.53 6033553.569 8445425.382 4861089.596 5677836.281 2829067.486 4619177.583 3026627.531 4415244.034 6307656.658 0 0 0 0 0 0 0 0 0 0 4747511.506 9152106.45 1862187.955 1777382.566 7089781.717 11988624.84 15645263.41 5508081.311 2420298.558 2533852.091 6993028.067 6283245.409 6978244.531 5065551.852 4475374.582 8339092.488 5781349.755 5283058.179 0 0 4902812.421 5613928.233 5932172.466 4154570.49 2761615.877 4258316.018 6437341.586 3744267.089 3948197.999 3766744.846 8421296.903 10216856.19 2191707.394 2373212.927 3513129.021 4169350.647 5207121.898 6788490.001 0 0 0 0 0 0 0 0 0 0 4764772.837 3380180.461 2739152.137 3172475.298 4303596.654 2563026.638 13930083.43 15605982.78 6311648.286 3225432.431 5360540.116 3716686.844 0 3357158.785 7480806.895 5359295.115 6567025.212 0 0 5181194.958 4426830.987 9441915.802 4534336.809 4794232.902 5227591.679 6135086.417 4945270.086 11439466.38 3624131.252 6659433.696 6121693.987 7711953.689 4557430.026 3467400.512 1911076.993 0 0 0 0 0 0 - - - - - 668.9655 26.6 4 669.0347_23.4 0 0 0 0 0 0 0 190775.5359 0 0 70365.77691 449943.0541 0 0 227969.569 0 439631.3652 0 604976.475 270125.3012 186654.1827 0 0 411748.9288 0 0 0 547976.589 201936.4642 0 0 0 0 0 264795.2796 0 0 48742.13901 0 331275.0665 0 0 0 241872.8643 0 0 0 0 0 0 0 0 0 0 223678.9059 0 0 0 0 574872.2362 560373.2185 126100.5657 0 0 454012.3342 590478.0792 380581.1827 251643.3327 0 0 874086.2511 0 0 0 0 144515.2936 740768.5982 0 0 0 213424.8425 0 480499.681 74868.47903 971718.8088 0 349266.8542 0 78015.18083 0 767495.9849 321831.3958 2491389.494 0 0 0 0 0 0 0 0 2660872.035 0 296599.4711 81100.63617 0 484090.0224 826012.6319 1306117.881 988255.893 181238.7488 0 348611.1381 382751.6539 0 477420.1033 298319.2019 275803.997 1351792.937 578693.429 0 0 382346.6543 387748.0949 1238044.119 362913.3203 0 0 166807.9265 0 0 224690.7874 679031.0061 310534.2339 0 0 0 157542.3672 592155.5477 180383.6532 0 0 0 0 0 0 0 0 2498925.989 0 171417.7616 185194.8313 284514.4608 252877.718 599881.5648 273172.3814 0 0 258252.9846 228385.475 217743.0485 0 2174789.069 318017.0573 307262.3575 174751.3886 193309.5886 0 1761026.648 253699.6666 333068.0966 564543.5196 269494.1644 0 170032.1944 198058.85 0 0 0 335597.9054 190800.5002 351112.6773 397269.7231 202285.1453 313297.4127 2527175.953 587241.5296 0 0 0 0 - - - - - 669.0347 23.4 4 669.0698_23.9 0 0 0 0 0 0 0 331649.7258 1515093.697 0 420901.4046 199154.8512 0 170718.9345 434458.9103 264917.0073 250371.3335 461984.4079 276574.1534 531908.4969 255800.5274 265598.6696 0 231329.9261 0 0 0 349059.5865 137849.6724 0 833579.098 154582.7153 0 168818.8112 481153.9002 0 742332.6501 249853.3222 243653.4919 260000.1532 0 0 315055.8748 403089.447 0 0 0 0 0 0 0 0 0 0 322437.6338 0 0 0 0 243223.8901 0 431706.2605 2421924.752 0 519831.6296 585516.8332 416618.054 215014.4717 430126.0167 322026.788 733460.0142 317456.4803 0 0 106925.2679 400840.9421 636179.256 0 475912.4597 113224.6104 659362.6725 223965.669 577615.79 157152.3983 429467.1861 291862.3346 473474.8215 222419.5451 605634.9109 391024.6118 244686.1212 447522.9445 0 0 0 0 0 0 0 0 0 0 0 405769.1755 246994.7117 192326.8918 801518.8712 866690.1996 724828.6713 509578.0381 348284.2239 0 221011.5114 1130611.074 254175.4635 726746.1526 594757.4727 352991.1426 682222.0908 180195.7316 0 0 449714.1267 322124.9872 490018.7975 294143.4167 395864.2457 470615.8509 450456.1121 312436.1271 0 214053.9584 805199.7332 487691.9356 0 193446.1766 0 291814.3611 362445.5617 407629.8973 0 0 0 0 0 0 0 0 0 0 265798.2958 207393.3876 132227.5098 112649.0366 308767.5425 166252.3418 0 0 657267.4907 662552.5848 223559.4365 392615.3146 0 513949.2757 446114.0579 635792.6539 428323.7809 0 0 383597.4146 596387.7809 705316.1418 365903.9731 2683023.688 843173.2761 449906.4417 0 993488.5491 0 241237.7689 483577.0684 530544.0453 913366.0284 274387.3033 191027.1431 0 0 0 0 0 0 C04606;C14434 5-(34-Diacetoxybut-1-ynyl)-22-bithiophene;EPN;O-Ethyl O-p-nitrophenyl phenylphosphonothioate 2M+H;2M+Na Multiple NA;NA 669.0698 23.9 4;4 669.1247_78.3 0 0 0 0 993733.2582 707191.9496 190468.1565 898530.9411 336264.6141 548819.0875 749811.6979 888231.6282 435061.2949 479756.5488 422313.6901 675687.9867 629891.8174 146923.054 500550.149 1072832.331 356913.1793 930412.1919 1097522.885 347940.7044 637300.5592 1453929.418 430705.7437 228922.5449 888289.8672 1159528.789 589263.1702 398531.3281 1123115.441 648700.5062 466307.5429 2394532.948 455884.9994 616362.9087 538919.8516 738166.6965 1165320.201 709117.7779 697780.5715 997350.2705 1027504.887 933956.335 0 0 0 0 0 0 0 0 406746.0423 356236.0773 591866.5307 331718.857 325931.5927 841683.1749 451901.726 728840.9605 1651963.877 671469.729 613401.6347 469943.8644 176942.3761 868359.8045 634192.6843 944085.8189 661998.3732 486389.7466 0 0 760364.1684 653934.5071 638470.9968 652648.1425 365619.7354 768284.1001 1054754.86 479082.5194 848911.7495 1238738.817 689995.1881 734816.9912 875425.5681 696654.7106 538576.1935 851916.2819 284154.0416 698982.8299 407409.8709 741475.3339 0 0 0 0 0 0 0 0 753776.8377 303926.8365 748791.8874 414121.6833 377690.4241 131189.1068 109646.7613 0 1311561.551 1178078.579 839409.3654 801627.2821 447271.67 316493.019 618699.7865 713684.7207 463526.5555 735893.1223 0 0 774913.3123 1465472.171 750389.9763 1146692.861 786115.5281 583952.1564 1701834.735 1101575.696 727235.7306 763458.9309 512400.3649 625208.869 1996671.67 537371.0054 484071.3763 786536.1012 662620.7231 327077.2952 353133.6739 0 0 0 0 0 0 0 0 1093945.722 424558.5464 374438.3106 413937.1231 524272.923 454473.153 636891.5994 971123.0924 1255822.537 516015.1106 485142.5532 726925.1823 1112658.498 1089110.169 666625.6544 484321.4105 493732.6979 528121.1669 0 0 579609.4846 684349.0665 957104.3638 297331.6331 637566.5394 1364976.531 1016327.922 628990.1929 503708.8329 1570211.706 370629.4064 984104.0166 604601.0516 914235.2553 509353.7851 830426.7383 575066.0437 393996.5964 0 0 0 0 C00455;C16288 Nicotinamide D-ribonucleotide;NMN;Nicotinamide mononucleotide;Nicotinamide ribonucleotide;Nicotinamide nucleotide;beta-Nicotinamide D-ribonucleotide;beta-Nicotinamide ribonucleotide;beta-Nicotinamide mononucleotide;Pelargonidin 3-O-36-O-dimalonylglucoside 2M+H;M+ACN+Na Multiple InChIKey=DAYLJWODMCOQEW-TURQNECASA-N;NA 669.1247 78.3 4;4 669.1767_25.1 0 0 0 0 0 0 1955357.941 0 0 270654.4308 0 1853102.016 1422400.33 537374.1123 634394.0713 273221.9665 2267283.51 305560.1496 261682.6624 0 0 517166.2643 0 531794.3475 0 0 159222.5138 1186053.958 0 0 527674.9836 258757.5326 0 0 500002.5637 0 251117.6802 134417.6084 194528.2943 0 389213.0717 0 191791.1584 334256.9329 0 0 0 0 0 0 0 0 0 0 347680.4596 209152.8642 0 134781.6861 227715.8546 489944.5273 292577.182 1217099.683 2918146.15 0 214153.5856 496567.9213 225333.0823 248630.3019 264980.1201 0 150541.0046 360550.841 615292.7715 0 231869.971 387563.7593 446907.8136 0 218307.5469 223666.8469 268635.358 246846.5557 394647.895 223618.4783 228743.0667 226221.0797 273532.9862 0 265481.479 198417.9863 300010.4396 177834.8327 0 0 0 0 4458784.288 0 0 0 0 825757.3324 155116.5898 382764.1915 158979.937 188643.0163 0 455472.4665 668503.2702 315580.5899 199226.31 0 649288.2275 176267.4808 0 0 102273.4272 521981.9527 274694.8343 189274.8846 360304.1442 263973.6116 271720.6782 352400.1125 430972.8737 265123.1311 456564.8773 318760.6377 233888.7302 428658.1382 150116.4139 0 306433.6946 612888.1694 0 276712.1709 134076.9104 137459.009 368539.3056 401030.0959 0 0 0 0 1635257.822 0 0 2285446.764 0 0 97703.66763 218821.1248 962467.2369 211701.2082 292090.8272 0 0 0 513081.9518 400272.1018 253573.4248 0 0 0 359343.4785 254957.0574 333876.835 266028.0552 439713.7248 38285.09712 156285.3335 445062.2762 252914.6115 0 324305.0147 188531.0709 195272.3877 0 61674.83888 491306.5172 0 0 268961.096 0 0 0 0 2620694.333 0 0 0 C06767;C10456;C10501;C17393;C17678 Hemine;Hemin;Forsythiaside;Verbascoside;Acteoside;Methyl hesperidin;Magnoloside A M+NH4;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=BTIJJDXEELBZFS-HXFTUNQESA-K;NA;InChIKey=FBSKJMQYURKNSU-QPJJXVBHNA-N;NA;NA 669.1767 25.1 4;4;4;4;4 669.2706_23.9 0 0 0 0 0 0 0 218417.5544 339390.5412 133568.4639 258195.3697 270612.327 0 1137539.226 460351.5669 423222.944 0 472151.8275 284369.6233 196192.9036 99624.81728 886681.4048 0 143070.4476 0 0 268694.3405 578688.0259 79576.37056 0 789446.3151 617548.8875 913049.1456 463331.2708 262009.8832 0 83534.0646 169046.1128 1302465.835 311489.8536 0 0 203567.7587 0 0 0 0 0 0 0 0 0 0 0 338095.7488 0 961876.8943 218698.6214 350356.1752 137346.5783 653958.7103 0 0 338295.17 108363.4645 397713.2901 305635.6646 414319.0254 334436.4779 110629.4394 911943.2186 0 0 0 0 876374.3818 527055.4356 263991.1117 300033.0615 133781.5923 697299.4286 133267.727 498825.3963 451008.9133 759194.2783 848155.4348 489647.1972 40921.2325 834852.8094 93290.64424 429137.2038 193414.8076 0 0 0 0 0 0 0 0 0 0 224106.5287 442570.6121 0 200643.9844 208175.1696 295430.8233 643348.5515 274976.1236 2184701.347 210226.596 275343.2396 288122.4141 380469.3323 241912.2433 373077.7691 458811.4395 500931.5845 304289.9658 0 0 601305.3682 290984.1495 0 272239.1192 525552.0921 328729.4219 453495.9246 543609.0379 195963.6243 201319.3893 452707.4361 436095.3644 192344.362 324290.4147 148024.7649 346392.1235 548384.1995 364252.8318 0 0 0 0 0 0 0 0 0 0 213886.6354 249611.3695 163758.269 329854.6494 484179.321 225158.7316 0 0 533735.555 325350.3971 356966.4415 282385.1506 0 304857.2532 530760.8108 289382.3061 371290.6745 0 0 369439.2703 346210.8695 767168.2709 265106.2381 272291.4291 400944.0985 452095.7677 266634.8863 818890.4959 333040.2169 366940.061 469271.49 535486.3487 0 179203.2623 133401.4318 0 0 0 0 0 0 - - - - - 669.2706 23.9 4 669.3205_23.8 0 0 0 0 0 0 0 0 0 0 0 0 1526234.747 0 0 0 240313.1825 0 1582618.562 0 0 61611.30706 0 0 0 0 0 210260.4104 0 0 284622.0934 0 0 0 152123.7286 0 0 1108577.078 0 1037276.007 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 658205.9204 0 0 0 0 0 0 0 0 0 0 200580.5186 267994.659 1164198.025 0 1681519.781 3085914.389 0 0 0 0 0 0 0 319175.8929 0 0 175526.3557 0 0 622144.8895 1254525.194 1269090.996 1614139.063 1200577.287 164792.5916 146653.81 0 0 0 0 0 0 0 0 0 0 0 853572.5049 0 1584463.523 0 0 352446.5831 0 0 0 310815.6272 0 978107.8507 99990.81949 0 0 0 1011987.375 0 0 368168.3966 266950.2085 2027062.906 0 0 0 0 1360408.266 94374.59323 0 647176.7251 1452661.161 0 744456.1398 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242583.3239 1305002.506 368715.7761 229505.6175 0 933447.3142 0 0 446406.3129 0 275948.9883 245778.2077 0 0 0 289516.7916 0 0 0 401035.4433 493654.1739 970210.7558 437133.9981 0 0 0 245035.8651 916682.5707 0 347886.9977 0 853207.8162 0 0 0 0 0 0 0 0 0 C13326 Kad 1229;Mitiglinide calcium M+H Unique NA 669.3205 23.8 3 669.3721_65.5 10542206.21 4320354.707 3889868.343 3858073.313 5908153.389 5142332.339 6423554.888 5016795.925 4816853.933 4717529.204 4312131.268 5550972.477 4894196.103 5043949.324 5001078.727 4356770.339 5105255.018 6430459.857 5399532.091 5949070.464 4517732.657 5236859.828 7914294.283 5730750.502 6709783.407 5355189.167 5568082.444 6557067.309 4508499.864 9348636.322 4927104.578 5298443.445 4861014.962 7319857.49 5148448.399 9120461.481 4334253.314 5155095.071 5233099.28 5412303.585 5794951.783 5117415.992 4133390.636 5142141.683 5586046.158 4887149.544 6376546.637 3384814.134 3061093.337 3964532.596 5822926.262 10463785.18 6325985.985 6853673.652 7012319.025 6827739.813 6225577.265 6481550.126 6617233.884 5520854.886 7468679.87 6546027.026 7002035.105 8676473.475 7716892.957 6647492.403 5239161.271 6016416.123 4385418.466 5197167.777 6271210.72 5056374.925 4516859.71 4700107.829 5040495.489 4661580.653 5295049.613 5312440.36 5345427.344 6187935.841 5672489.292 6204802.367 5117936.022 5375075.094 5455004.167 3526925.908 4937963.594 4498307.681 5708416.73 5146839.894 5385199.064 4932257.975 4316547.866 4426845.012 1388672.027 1383922.822 1742919.479 2080578.825 1524020.994 6456855.504 5893699.475 6279337.719 6220946.622 7222021.512 5575729.022 6781742.355 5883826.602 5497382.438 5010650.855 3622761.164 7019884.395 7473859.156 7642735.213 5965254.643 6049347.534 6794010.72 6262622.431 6727986.373 5371373.112 7024589.183 5436044.204 6266034.301 6360396.56 6724430.127 5165064.176 4977899.779 8050587.243 5507924.038 4130974.598 4206387.692 5221856.363 6410935.329 3759571.392 5895349.384 4943137.495 6401857.601 5014060.569 5016642.098 4585664.056 5366363.769 5618076.431 5324034.318 1560609.166 1100961.363 5343734.813 4340245.337 4709477.695 4757240.291 5537669.179 5340583.177 5459443.72 6190083.461 5361336.997 5747546.526 5387114.721 5547591.533 5998883.743 5866156.995 5850365.39 5308965.281 5237823.3 5137911.853 13873973.35 6022661.916 6085028.267 5501241.313 5379784.907 5573047.317 5406765.85 5105934.424 5280616.411 5789429.277 6031537.035 5259619.786 5032882.414 5034474.867 5563912.778 5636486.866 4189154.799 5101341.296 5597045.448 5002978.269 5667150.993 5301902.572 4958718.988 5335395.397 5199706.815 4454838.22 4275900.829 4322317.513 4825113.245 C10014;C11954 Scutianine F;5-Oxoavermectin 2b aglycone M+NH4;M+2ACN+H Multiple NA;NA 669.3721 65.5 4;4 669.4642_26.9 0 0 0 0 0 0 1408195.471 2453689.623 2772819.122 2480076.189 2471891.323 3486288.136 4288734.923 3063502.826 3113203.103 3186101.352 2899386.908 2718562.225 3683874.87 3228717.627 2644937.831 3066870.354 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518798.7282 0 187806.4297 0 367204.0524 143307.6231 0 226043.533 199522.8816 191283.5911 217333.8237 110731.0152 346557.2373 0 182234.2521 303681.6218 0 0 0 0 0 0 0 0 0 0 83925.95778 92648.82098 0 458713.4055 162697.4626 2302839.74 0 463745.2862 407173.4346 93405.09975 0 0 0 375927.7587 0 0 141354.681 430319.5563 0 0 71125.42025 794681.3936 232688.8844 214798.4319 167009.1069 843249.3966 50834.79059 34090.56673 0 0 96251.2248 502283.7376 100924.5145 0 0 0 150047.2034 447938.7747 0 0 0 0 0 0 0 0 0 0 222740.6217 77751.8064 0 149409.3237 166126.794 144454.4928 0 269715.9997 0 84128.37578 170297.3267 0 0 748941.2014 0 0 0 0 0 116843.5289 121618.163 252626.3004 471248.7977 0 374712.6081 123826.0333 130101.0856 0 0 0 664841.4308 255428.1036 612747.0277 195123.9903 0 0 0 0 0 0 0 - - - - - 669.605 23.2 4 669.6327_23.5 0 0 0 0 0 0 302244.9092 745539.4041 455470.4784 232589.6284 283648.3024 5469.598955 181339.2916 939421.4099 296691.0391 125708.8681 1304542.869 480630.5081 156913.0427 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960864.8534 624834.5846 511285.2551 635317.8536 699437.724 468692.9601 206345.8571 250592.2558 0 0 0 0 0 0 - - - - - 669.9574 26.1 4 669.9684_25.4 0 0 0 0 0 3222267.269 279862.0724 925877.2192 1499472.577 681810.2571 1200388.536 1001109.052 2067513.284 1411445.612 1508029.768 737852.877 1618889.933 1057786.666 1735920.125 762328.5449 1223047.501 1375050.64 763475.1481 1966927.375 0 0 1035313.811 2552418.547 636225.6808 18057903.76 1892594.601 1077769.879 1414982.994 786460.6449 1155098.741 17271751.74 772581.6351 370163.3998 807388.8639 1174902.556 1763766.167 549036.8571 1126469.024 1579672.077 0 0 0 0 0 0 0 0 0 0 3618214.49 887584.6861 1724646.547 3333647.16 4259061.557 2616394.584 2951109.08 3332889.495 1733882.147 3789510.664 2011388.601 5910405.332 5674951.302 0 2388347.408 0 8781028.654 2332411.638 0 0 1115548.71 2234082.699 4650301.442 1091724.431 1132248.732 0 1712638.463 0 5698953.513 5625062.893 3218457.129 1372784.873 2450853.87 0 2287464.622 1757330.211 580732.2462 1599748.175 0 0 0 0 0 0 0 0 0 0 1941814.509 6170396.342 0 0 5560775.006 5854225.057 8778612.099 4398638.341 4617591.37 1960229.94 1874093.02 2141432.448 4137701.761 3281585.83 2324438.117 6271766.044 3869303.149 3100722.169 0 0 0 1368480.305 1793681.719 3120876.795 1994806.619 2177618.066 1553353.569 1808213.63 2933526.849 3282612.566 4041854.186 5792778.48 0 0 0 1615639.613 1865075.818 4975393.453 0 0 0 0 0 0 0 0 324874.5604 330326.2432 1798035.826 1263646.747 855322.8454 859227.7879 1721144.55 828239.2063 14429233.82 18187169.68 1616994.095 1229843.844 1749959.978 1209236.38 0 893709.2414 1427570.061 1655172.597 1388433.74 415990.469 325247.9379 1840766.779 1507538.532 1952422.821 1175063.597 1593998.152 1627875.381 1853547.307 1511683.721 3050795.953 1628038.023 1448602.602 1527036.574 2407096.465 1530445.065 707551.0584 534963.4414 1293243.361 316357.0507 0 0 0 0 - - - - - 669.9684 25.4 4 670.0627_23.7 0 0 0 0 0 0 0 0 0 0 0 0 590291.2494 0 0 223966.841 0 0 0 0 0 315952.913 0 0 0 0 0 0 0 611697.9831 2443895.778 0 0 96239.39963 199080.6545 0 933633.2506 0 182756.5802 576731.0662 0 86549.94898 379676.5959 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213503.4062 0 0 0 0 0 0 0 1047212.844 120237.9955 223280.8633 0 0 1331524.895 362573.4771 0 0 0 0 0 0 139820.973 0 1557804.818 0 0 207730.4447 698788.2748 0 823021.9749 0 0 0 1449586.881 0 0 0 0 0 0 0 0 0 0 0 0 1077518.08 0 0 233903.8456 0 1762617.82 0 0 224238.255 0 0 254051.7534 422719.357 0 0 67849.36948 0 0 0 173005.0606 1512165.622 755557.6003 0 0 0 0 804881.7876 0 203011.9768 484758.1147 446903.2052 533071.4953 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 779722.6529 0 0 1251750.4 0 0 0 0 0 489333.6233 100426.5299 238521.9691 0 0 0 251731.3056 0 0 0 124129.0416 111072.0643 0 0 577846.4571 208563.2996 0 472149.8688 83236.3891 0 445585.0707 0 0 0 0 0 0 0 0 0 0 0 - - - - - 670.0627 23.7 4 670.1234_78.2 0 0 0 0 862806.8544 0 0 0 104301.7498 721828.533 1243319.081 325505.489 0 326374.3261 122106.148 0 297389.0441 0 619403.0067 72001.27562 155287.6964 247892.8085 345435.9296 111271.3391 842023.6782 895547.007 193142.5451 51308.48245 541625.0175 268346.4407 115348.2397 77930.06379 857342.0043 247087.7334 124527.8141 437557.782 191817.4988 109986.2245 99661.51126 480541.4962 133161.2254 344857.349 307445.6136 386360.1543 82348.96033 0 0 0 0 0 0 0 0 0 104872.2023 21214.96108 390777.0654 152952.478 160709.6155 662092.5029 164721.7571 165784.3922 910130.0847 243136.4501 204594.8614 118526.3701 251285.3848 211272.5122 290703.9944 265685.4789 159796.6612 123415.7805 0 0 234922.092 230393.9974 514483.8559 141958.3675 115013.8257 173627.7697 1012501.402 141786.8788 304651.5765 434413.9996 196124.5093 522330.7028 234584.5666 141319.9933 202143.4652 345171.9762 840157.2449 156916.0476 0 590032.3087 0 0 0 0 0 0 0 0 269987.3142 202865.7003 378164.5969 204614.8621 281092.2546 195228.0752 464201.0911 0 330997.1631 213327.998 332532.1801 261196.5533 236088.1209 338724.0672 226554.4085 261512.88 246288.6167 266237.8021 0 0 308228.924 346131.7312 322239.4917 362327.6586 268494.7516 262715.9621 404829.8978 275912.4048 250236.4572 267455.66 332122.6202 186076.4522 339604.7874 277214.7551 230223.3821 246343.7657 0 395773.589 0 177254.1627 0 0 0 0 0 0 0 0 412774.1606 0 696048.248 0 99477.17933 109849.3298 112518.2129 652255.0729 998539.0477 548869.613 200121.5223 429683.1589 0 190570.3251 0 198133.5216 604448.8373 0 0 171202.8639 853485.9718 274500.387 0 218597.0526 447154.3249 1208231.355 252082.7737 923910.1911 600370.7663 143778.5037 428693.2413 194679.174 226306.6011 103471.3963 366924.5197 0 0 0 0 0 205558.5316 C01222;C05344;C14830 GDP-4-dehydro-6-deoxy-D-mannose;GDP-4-dehydro-6-deoxy-D-talose;GDP-4-oxo-6-deoxy-D-mannose;GDP-4-dehydro-D-rhamnose;GDP-4-keto-6-deoxy-D-mannose;GDP-4-dehydro-alpha-D-rhamnose;GDP-4-dehydro-6-deoxy-alpha-D-mannose;GDP-4-dehydro-6-deoxy-L-mannose;GDP-4-oxo-6-deoxy-L-mannose;GDP-4-oxo-L-rhamnose;GDP-4-keto-6-L-deoxygalactose M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple InChIKey=PNHLMHWWFOPQLK-BKUUWRAGSA-N;NA;NA 670.1234 78.2 4;4;4 670.1325_24.2 0 0 0 0 0 0 415295.6633 323104.8644 930859.3606 442071.5098 620914.1244 653898.3072 797041.6186 858027.5436 758217.5721 701134.4859 579992.2082 556597.393 633971.3609 1069106.599 484917.4642 1230023.599 0 758834.3533 0 0 451717.361 804102.5274 386447.4507 2851764.542 1123581.117 389421.2061 0 397696.9018 468924.3366 1015410.021 556598.4882 458558.2814 472308.9665 392581.1537 787425.9649 182647.4147 401226.7304 582507.9934 0 0 0 0 0 0 0 0 0 0 918983.5825 275175.5038 0 312674.7097 662781.0817 698244.364 610361.4711 580443.9243 1050313.098 747332.2466 930620.6831 968161.6978 806235.1126 597082.7185 1043873.503 764292.5442 1378990.672 581169.4901 0 0 295188.0992 769066.1422 1005227.469 496905.4291 397841.6264 216117.3106 1420282.824 851268.3476 861565.4537 605243.3484 1009303.551 318191.3379 2220665.978 190871.751 524008.564 200557.0745 705442.336 1015550.508 0 0 0 0 0 0 0 0 0 0 500797.496 627115.9471 531548.2841 330588.0214 480997.5608 1121447.387 836569.0855 1020530.561 610962.9615 560346.7568 467960.398 2255166.702 891932.0846 635535.1561 688157.3347 992579.4058 532646.9164 1529255.781 0 0 560309.4688 616548.2815 734915.8974 472767.6718 714869.1944 448854.0805 693708.3983 735384.2713 345209.47 449262.7329 660193.4467 741057.8093 378856.597 437915.6569 374630.319 966489.013 1792751.68 1305430.993 0 433324.2292 0 0 0 0 0 0 0 0 453134.8569 483728.134 401400.3024 413750.8363 486549.5514 460611.9529 2360636.7 3305438.064 624689.9774 468229.6913 471145.3628 436910.1556 0 474448.9828 676414.1905 625132.8829 757966.7158 0 0 624744.6388 987657.0993 1140537.799 762545.2774 667031.6259 759744.2472 441388.8492 1156286.502 1279599.196 1489530.203 650991.2961 613809.9843 855731.2374 253524.5238 168341.5915 204324.7833 99682.9645 0 0 0 0 100827.3094 C01222;C05344;C14830 GDP-4-dehydro-6-deoxy-D-mannose;GDP-4-dehydro-6-deoxy-D-talose;GDP-4-oxo-6-deoxy-D-mannose;GDP-4-dehydro-D-rhamnose;GDP-4-keto-6-deoxy-D-mannose;GDP-4-dehydro-alpha-D-rhamnose;GDP-4-dehydro-6-deoxy-alpha-D-mannose;GDP-4-dehydro-6-deoxy-L-mannose;GDP-4-oxo-6-deoxy-L-mannose;GDP-4-oxo-L-rhamnose;GDP-4-keto-6-L-deoxygalactose M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple InChIKey=PNHLMHWWFOPQLK-BKUUWRAGSA-N;NA;NA 670.1325 24.2 4;4;4 670.2999_23.8 0 0 0 0 0 0 338105.3632 505779.4765 454723.9369 362275.0177 480938.974 603622.6055 998416.1219 626349.8826 656720.2802 554950.2183 816613.4225 694099.7584 1042909.332 749963.1023 532766.7648 642653.0411 0 538934.3083 0 0 348036.7286 1327343.117 323265.5123 0 1294546.985 472320.4355 0 522922.007 408174.5183 0 267458.1024 456640.4908 342229.3283 553122.798 923725.3688 205912.5784 384999.4078 439987.2933 0 0 0 0 0 0 0 0 0 0 517832.5659 551584.8031 0 451524.8067 411709.291 649886.6333 959004.2948 421053.7207 895459.4244 280225.7049 524609.6332 1570586.227 494818.1778 428179.4373 581947.9178 387224.5294 807140.8217 895705.599 0 0 326473.9575 502710.6873 766604.0573 419560.1825 413610.372 373800.353 860176.7423 281234.3537 818823.7145 525211.1318 673713.7513 642782.1184 731526.7171 205797.3222 614642.821 371132.4791 765082.2502 1104436.209 0 0 0 0 0 0 0 0 0 0 252490.1529 637063.1506 262131.0481 355542.5183 476660.9362 1416457.056 1256971.557 835744.0205 318654.3149 400279.621 771998.0918 291718.4167 606764.5368 449217.1278 512873.7771 464132.3432 1009679.969 628562.8106 0 0 738272.6864 780977.294 931166.1998 841579.6476 429570.9579 459625.6551 520321.5598 432984.9343 421153.0625 588572.0408 866825.6445 924474.9427 687196.7453 352728.2945 212072.636 458430.4216 872270.4073 668612.1033 0 0 0 0 0 0 0 0 0 0 462215.5122 422089.5785 484990.5925 556072.9001 521736.0259 307278.1988 0 0 766509.0485 690260.6416 581958.5233 454127.2013 0 765721.4165 1786580.479 441161.2032 521421.3516 0 0 402772.839 733570.4635 771674.4379 621645.8059 623685.2736 716966.3107 747049.8776 485682.6392 916071.584 716465.0796 627579.8996 520435.9244 757981.8498 492108.855 520101.376 197808.9466 0 0 0 0 0 0 - - - - - 670.2999 23.8 4 670.3748_64.6 860025.8716 288329.9734 376277.9203 314974.6978 379537.4609 380375.7007 458705.983 387068.6787 2374993.617 288817.5789 412990.3582 949972.8435 406786.2482 2278760.479 418531.7035 1787546.008 736538.2649 599005.0932 4444634.62 365683.4666 1072770.859 402871.2016 397956.6425 594732.7849 315986.8344 365591.3108 396599.237 852988.5714 794141.366 0 1631298.883 327434.2033 260068.4183 366483.8341 292999.3094 2563341.285 424601.367 0 431570.497 432323.8397 1832048.458 384541.9667 630646.4333 1861733.379 435975.674 375142.8567 617805.5224 802989.2766 0 2430793.902 1076556.266 2583886.488 430209.4567 522775.0152 368304.034 432922.4944 471690.796 574029.9776 423309.6545 1648619.486 505990.2512 542917.3724 711567.1502 1943309.018 441989.3119 1208839.174 764938.6163 1577041.463 346736.6829 296178.2103 394578.9164 523484.3108 321184.2576 410338.8657 412747.4114 433460.3353 2149539.366 556880.6057 390146.7085 1045621.519 2061933.54 343696.3875 923254.1644 381625.2019 837569.5552 1040493.532 1019722.627 1364601.045 512413.3954 2148325.311 4019385.418 369030.7596 379744.8929 318225.7766 288793.9244 269213.2411 559445.666 90456.68954 529127.7945 93257.66033 312859.4002 239337.0219 301290.803 125564.0392 1042193.114 147158.34 830662.2767 1644434.538 1635394.1 1030778.93 239235.5974 428802.4522 3034950.943 2404006.4 1887509.208 249851.6327 1380119.932 323082.571 1315237.675 1512697.008 245720.1387 331788.1008 1046405.334 306143.8596 2293860.686 2682827.6 1183977.874 662790.3192 2858349.445 1050256.979 200126.7426 1971939.475 1323248.964 1059258.503 318376.8904 328994.9956 84580.69496 242152.4819 0 2023537.199 242005.9339 166281.196 119317.9488 17287.43386 88719.64056 1264326.581 250874.4851 205465.2886 306174.7464 290479.7733 1961803.6 467872.8746 337332.5701 465553.8967 1037425.324 332524.4565 4537092.262 0 851721.8961 251022.5827 760052.2932 1144967.364 0 0 408876.2153 1135010.962 0 442105.0167 299674.1892 1535106.6 842230.7229 607362.8266 395494.7402 344785.5044 1098957.768 361343.6308 1146793.855 1053432.792 1595433.749 260202.3856 435834.896 460709.11 1967499.035 3272623.027 646895.6116 306466.1643 255719.8338 379896.157 503743.1245 1276118.466 211246.1533 C11362;C13902;C15842;C19242 BQ 485;Perhydroazepino-N-carbonyl-L-Leu-D-Trp-D-Trp;1-Palmitoyl-2-(5-keto-8-oxo-6-octenoyl)-sn-glycero-3-phosphatidylcholine;Lipomycin;alpha-Lipomycin;Fumonisin B2 M+ACN+H;M+Na;M+2ACN+H;M+H-2H2O Multiple NA;NA;NA;NA 670.3748 64.6 4;4;4;4 670.4653_26.5 7076190.8 7662062.663 0 0 4868448.287 3622667.792 7107380.053 9512442.226 11349065.5 10476644.94 9079874.036 7986018.419 12094719.6 8349748.921 10558045.23 8084772.957 9393893.793 10921748.98 10675062.35 9289130.856 8484828.755 14626859.43 7993508.01 6396685.683 5240270.756 3858430.756 9309302.044 10733738.65 11830785.42 23745553.11 10680572.92 10329911.76 9735497.916 10837905.66 10342685.92 20793198.59 8980000.226 8328003.064 11119252.52 9341468.507 9775076.328 10012708.23 6938338.308 9285740.753 5510211.49 3728156.719 3441173.992 1989147.335 6764373.303 7476876.814 0 0 2061220.767 2183031.61 9131874.44 10295032.11 8222625.277 8366365 8541361.401 9044021.863 10969005.72 9519581.534 9822763.509 7876042.816 11069357.9 11722495.08 11180595.67 15901861.75 12017982.25 9801480.715 11190029 14052274.93 1962041.894 2304911.591 9418981.518 13641757.97 11065436.11 15676266.55 11880287.75 8549762.525 11436796.61 11935435.82 11450466.68 11342473.48 10397737.76 12611679.63 9473128.116 12284777.69 9973707.199 11047788.45 10655059.85 10563505.02 2016698.325 3328018.043 0 1188768.924 6864540.42 7841828.624 1408643.736 983015.1181 3136849.895 2907431.642 9692884.113 13095254.59 11592171.35 11460636.13 7414832.252 9633575.134 11176476.08 13886755.47 10896008.43 10062782.95 11040906.83 9934342.677 11628360.24 11789372.23 12935107.55 11885788.84 10751995.34 10215213.36 3445327.162 2822453.869 11441617.68 9557366.473 12274467.74 11070484.28 13020547.61 10803383.45 10984138.93 12225356.13 8811089.626 12255907.2 11633350.81 9684468.979 10419682.77 9360826.663 11336504.27 8963364.849 18048660.58 9174613.245 2234239.445 2388764.277 722518.6532 0 5705618.02 5034035.478 4053467.551 3272481.962 5291771.627 5158776.151 10558075.71 7740318.049 9730446.781 9812746.08 9461081.326 11236995.26 20159836.11 24307246.21 13517846.44 10739405.85 9260020.859 10531655.79 0 9173199.796 7624986.722 10211697.27 8581526.537 5321471.385 4968629.079 8277106.566 10349195.86 10640442.29 11679112.76 11198461.68 10357991.82 11485083.53 8848071.168 9760839.439 11929301.86 9709829.287 10187337.41 9431055.652 10651748.3 10836018.97 11402031.04 4574163.541 4874759.017 3246204.764 3925137.428 4461532.165 9758384.435 C08712 Staphidine M+ACN+Na Unique NA 670.4653 26.5 4 670.5192_55.6 3789109.421 3365130.199 5728999.715 8488126.662 6108649.04 6057870.621 4800329.753 5403582.249 5612910.344 6485941.89 6268224.372 5983247.871 5401032.496 5885363.574 8735802.608 6319661.807 5483939.669 4811180.895 6343169.5 5314884.095 5367649.889 7182195.817 3856556.274 5446570.261 5683113.261 5510387.607 5003802.441 5233077.085 5939054.695 12461076.75 5706419.807 5631204.434 5414500.522 6160551.965 5718070.376 27433062.19 5423223.878 6093112.981 4977277.044 5473592.379 5990301.802 6180590.48 6730632.592 6426790.525 5480526.064 5791956.16 3174018.98 3116344.5 2974264.322 1446934.406 2239493.082 2189572.374 3901572.7 3897849.331 7012700.2 5972621.491 6086196.033 6370745.864 6488546.85 6088680.67 6255022.751 6610302.764 8645228.521 6637628.646 6194256.219 13374449.88 5432810.319 16751577.99 6304727.783 5866805.163 6080914.771 6821216.668 3158531.555 3001032.22 6426493.43 8500781.47 6936050.947 5542817.23 6324413.278 6367837.046 6793765.273 7305051.79 6553443.515 7211388.154 6905190.221 7246415.386 6317601.275 6752095.608 6116191.491 7907164.334 5870570.54 6423151.721 5597381.391 5634611.497 1581453.156 1390391.244 1120066.856 0 676040.6246 664277.0724 2004921.263 1991611.727 8005343.053 6096258.857 6523323.171 6905843.757 6598099.186 8328052.846 9071350.69 5062809.455 7619937.224 5030441.456 9645951.802 7489295.909 5684602.38 6681402.84 6896613.512 7482087.872 6728136.819 7461968.526 1971568.476 1905056.942 6839219.349 6597190.492 7387781.609 7948838.56 6945852.263 7506583.277 10190522.91 7558553.815 8372738.618 14556399.41 7787297.867 6330611.062 8445301.555 6612865.928 6674236.655 7073843.592 8160355.486 7191197.565 5263709.317 5088795.675 413484.0488 307354.6262 0 2778867.31 3375877.004 3382782.231 3773852.087 3941943.135 6440792.431 4934408.337 4747557.983 4964503.808 5752423.171 5986629.456 17455000.29 12619919.12 5184827.181 5744029.803 7062286.464 7368216.921 6182671.593 17930657.05 6254621.374 5751840.76 5842108.783 3910809.918 3779252.156 6717339.1 6255587.211 5761544.691 6377364.741 5760779.487 6616460.867 7470639.56 6261549.381 5236129.897 7738474.073 5749685.124 5804854.481 5823134.573 6223965.997 5947676.774 6474290.425 4971907.735 4986775.423 3292244.41 3306518.707 2804236.519 5302853.069 - - - - - 670.5192 55.6 4 670.5629_55.6 4019006.095 3517961.424 0 0 4582048.882 4522543.938 0 3688308.997 4540444.891 4700249.593 0 4665532.557 4319031.445 0 0 3719478.424 5056381.96 4859682.129 9345212.653 4552082.082 0 5179445.291 0 4650728.079 4704303.235 4435608.729 0 0 0 0 4786353.943 4746189.782 0 4828424.186 5262996.995 0 5211017.914 5466429.226 4584397.843 4812345.373 0 0 5473034.721 0 0 0 0 0 3323027.937 1729672.179 0 0 2848119.15 3908203.244 5971812.743 4993435.955 5412701.465 5414667.175 0 4680911.389 0 8160503.993 6918805.501 7316546.56 4960576.326 5035148.065 4686852.016 4347086.509 5302805.411 4720099.245 0 5355560.128 0 2288478.418 5359566.629 6851386.231 5567709.933 2488575.75 5935966.732 6710902.681 5495124.683 7172036.561 5093294.838 4946440.117 6049284.146 3136620.776 5199294.658 0 5115638.82 6251962.251 4019199.486 5551966.524 5136348.451 3906106.487 0 774083.77 0 883927.484 0 0 2759635.568 2903580.547 5379375.409 4404593.172 3835298.43 6307524.198 4751122.677 5883136.128 6553488.124 2891239.233 6252220.645 5125304.808 6503513.586 5631997.95 5999642.049 5838573.825 4063939.978 6701853.71 5434836.485 6702343.473 2786845.773 2728644.4 4793834.622 5984080.441 0 4747192.682 5600839.706 4350184.227 7668453.482 5923413.905 0 0 6161117.878 4844354.12 5325677.227 5652442.967 6207620.129 5216797.772 5356391.563 7080512.918 4161672.7 4595374.977 0 0 1777603.9 0 0 1859437.548 3196772.403 3663673.003 6025206.694 3047636.55 3009172.537 5273916.692 6538483.034 6292393.258 0 0 5039091.537 5091436.128 7300524.649 0 0 3577553.533 5535628.213 5275486.352 4964686.271 4027712.096 2742379.467 8229977.571 5727847.316 4465849.469 4883139.224 5534555.166 6288819.886 5905963.421 6789807.313 4776059.093 7309859.123 5373077.545 6276914.759 6443026.285 5519746.081 6524097.429 6784185.789 4846823.679 5125344.329 2381455.533 0 1875460.553 5271525.095 - - - - - 670.5629 55.6 4 670.6326_22.8 0 0 0 0 0 0 277747.7956 899232.3811 1331457.411 0 1480082.625 770970.2602 1646333.35 783989.6228 1132378.088 1756978.817 0 899291.5897 1438024.48 1524558.532 391245.5323 1988990.237 0 690299.257 0 0 794370.2404 2357425.239 0 0 1174497.773 976159.7231 0 1582115.341 777602.0883 0 1060352.938 812191.5595 447117.927 784005.0077 615706.6916 286252.8529 0 926273.4565 0 0 0 0 0 0 0 0 0 0 334436.5797 424744.2671 0 386833.2872 308905.302 358882.0954 479191.5784 262762.6844 617874.8751 425982.6907 609668.9328 844940.206 473401.8554 283239.5007 896747.2599 361138.2635 606367.3094 610779.2147 2584033.496 1014360.896 409058.575 810830.4848 1094140.974 10451143.15 560362.7423 355853.718 0 259972.4524 699474.2977 542998.1078 742267.4278 0 773050.1659 352145.1648 401863.6594 569286.8158 443516.1095 616479.2553 5753527.611 1556231.875 3922216.6 417911.7759 1672595.164 0 4069873.405 3743205.331 0 0 406071.5181 417416.327 4037377.261 472444.8536 708240.0378 879855.7106 1199131.54 627505.6359 391758.0049 5927527.139 461339.4505 3561165.669 765127.8763 728884.6857 2907057.009 587804.7264 465051.1509 767318.2387 9821.087474 0 677130.4064 0 1139178.068 0 605151.6236 705656.1317 508266.6245 253004.8729 206958.6174 580014.747 0 573434.5502 382960.4807 388475.5588 429398.8224 579937.8602 0 558596.4942 0 0 5115189.306 0 0 932379.7523 2086662.015 1197167.225 70242.69978 61563.95312 2581243.221 2751378.039 4618070.479 377318.3429 441730.772 436473.7362 0 0 444709.6935 2925474.284 1143821.955 336061.7526 0 6475330.117 571279.7486 582700.6244 625423.4869 78622.81815 829288.457 347788.4954 328595.4319 861659.8127 518753.069 495613.1799 533201.5743 815377.5807 374578.1768 981333.6892 244529.1143 380119.8541 560369.3873 1317590.616 0 289695.8458 132927.4035 0 2741115.115 0 0 38012.19254 0 - - - - - 670.6326 22.8 4 670.7057_58.4 0 0 0 0 0 0 1002552.698 0 0 0 2961328.971 0 1007390.766 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1519932.496 0 0 0 0 2929752.148 0 0 0 0 0 2117667.464 2200333.009 0 0 0 0 0 0 0 0 0 0 0 240050.4099 965711.3632 0 0 0 0 0 2613348.29 0 0 218463.0639 0 0 0 0 0 0 0 0 220457.1788 0 0 0 0 0 0 0 0 0 0 0 0 378261.429 0 573388.9535 1574487.705 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 603573.5608 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 462697.4534 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 683830.7539 0 0 0 0 0 0 0 0 0 0 0 C13863 23-Di-O-phytanyl-sn-glycerol;Archaeol M+NH4 Unique NA 670.7057 58.4 4 670.7144_60.9 3407134.862 0 1929131.868 2189760.536 7127476.844 6117353.792 7596195.429 8126289.508 7577781.354 14125107.58 12840312.95 10028937.62 7376069.062 12127764.74 6891362.057 10342103.48 5362594.612 4280242.483 10718284.25 10534976.43 13152084.01 9212065.726 4172968.375 6473459.544 6823583.776 6981916.495 4686058.222 14652723.61 10730440.8 7732376.368 7023062.888 7617316.35 5595353.273 5402980.183 7968537.847 9821149.383 12213556.32 5978910.1 7318123.622 5917382.338 6079742.252 6239019.967 9649580.746 10535184.47 6450605.827 7160396.085 1744755.063 1605058.726 392948.1576 0 1451576.274 1487974.86 4055864.942 4410431.702 8731039.926 7978255.845 8505211.996 9571496.651 8234886.91 15980389.81 6823555.51 7877459.12 7680655.346 9492134.603 6406230.508 4448435.791 8538311.893 8361409.102 11594780.25 10164531.65 5334245.713 7367143.813 3502221.08 3781473.187 7624125.232 13834018.77 5053328.388 7991828.545 9905646.913 8107509.811 8573016.537 9544621.858 10601315.82 8838365.621 8678640.354 11130665.49 8912659.827 8194724.387 6622879.329 9604933.295 6203143.805 8829034.201 6126630.316 5730284.947 1309775.913 573809.7418 0 764733.9749 2000698.574 1909156.779 4081053.823 4281936.074 13243706.94 6642235.56 6592085.894 7415112.666 9163210.26 8458387.096 11841657.41 4387679.763 1515446.511 10458844.69 8242956.957 11139990.72 5853549.349 7201321.629 7303823.462 9642098.629 10318942.18 10356150.49 4465209.292 4187419.891 9169202.241 7123170.407 7166375.835 8905028.017 7857325.611 6039548.689 10331391.13 9362351.907 8767832.428 7698980.118 9570134.16 6927303.535 11202519.37 8181111.715 11488057.82 8698580.021 15765862.96 5727967.038 5621722.017 5736059.676 1742810.204 1898892.845 967943.5443 749158.07 2105507.036 1998980.1 4461586.136 4378908.611 10693271.8 7478894.506 6399176.72 7348556.087 9428281.572 7107388.056 6877188.555 6277336.338 7550236.719 9344237.775 9536715.254 11352144.79 7652067.474 5900605.301 9062750.944 5897740.01 6541465.919 5464157.857 4779039.956 7717874.348 8890829.17 8350873.518 4487044.041 10582552.09 7809528.32 14783285.15 7345194.284 6851948.306 15290750.48 11130903.63 10056654.81 12164255.25 6594490.181 11109840.64 8860308.303 6656203.413 7186700.761 2013431.977 1821755.297 430311.4721 4969635.687 - - - - - 670.7144 60.9 4 670.7512_23.7 0 0 0 0 0 0 0 0 0 0 0 0 0 790034.596 0 0 0 0 114656.8358 0 0 0 0 172378.6019 0 0 0 0 0 0 1236362.89 0 0 0 67954.82546 0 123384.5757 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202054.6432 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139710.5527 0 0 0 0 0 174949.7153 0 0 0 693223.3324 1755467.551 470956.0796 0 0 0 0 0 0 0 0 0 0 0 0 0 394529.3781 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146662.9738 0 0 0 128874.7406 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149881.7585 0 246410.0717 267064.7746 0 0 0 0 0 0 0 0 0 0 283782.5641 0 0 0 0 0 259650.2135 0 0 0 718047.6419 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C14365;C14366;C14573;C18116;C18117;C18118;C18119 23345-Pentachlorobiphenyl;PCB 106;23456-Pentachlorobiphenyl;PCB 116;33445-Pentachlorobiphenyl;PCB 126;23434-Pentachlorobiphenyl;PCB 105;23445-Pentachlorobiphenyl;PCB 114;23445-Pentachlorobiphenyl;PCB 118;23445-Pentachlorobiphenyl;PCB 123 2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na Multiple NA;NA;NA;NA;NA;NA;NA 670.7512 23.7 4;4;4;4;4;4;4 670.8001_24.6 0 0 0 0 0 0 269860.2051 680436.1021 646472.178 700987.7248 1997753.831 1112736.847 1241983.22 834663.8158 463326.9599 417259.3912 614842.1392 896673.1787 1003411.714 716200.7034 799859.5198 856161.363 0 653466.5739 0 0 1161698.037 1771932.69 703010.8164 2318565.057 885121.3117 422547.493 0 826855.7154 2523928.959 3220841.009 695706.0456 445588.1187 752630.5932 0 685400.1461 842662.9161 580922.0558 396027.9595 0 0 0 0 0 0 0 0 0 0 1044324.661 780852.1088 0 539729.5571 1149810.569 0 440408.8661 724249.5198 704909.9909 271176.9506 845436.7076 1409355.392 1023775.906 655853.1701 1220930.087 1212385.285 1718193.967 1131188.367 0 0 496983.7819 1023774.973 1706936.259 273601.31 944831.712 353320.354 0 612679.2375 2569073.537 0 1620916.119 1470692.275 0 844402.849 1208454.757 1420202.978 863830.6834 933864.4163 0 0 0 0 0 0 0 0 0 0 0 950291.726 773389.7158 693284.6104 831342.1974 2281773.707 1769393.862 1167115.977 468273.7302 3220625.892 967330.147 861195.0835 1033890.25 1063096.84 725518.6545 637341.2171 864883.3117 684496.6586 0 0 603309.1288 430457.325 1273568.045 313721.567 735205.6285 1145783.618 1492579.302 842608.7124 780991.2568 544874.8872 1145503.249 1785114.024 821373.5387 628479.334 1072573.209 638967.4862 1074228.655 817944.1797 0 0 0 0 0 0 0 0 0 0 709409.1212 778919.0296 436728.9013 567367.1016 628717.4917 327342.8943 3373058.878 3946309.19 1119626.735 672289.6679 1065497.189 717830.1544 0 400730.8037 1008781.045 859326.9091 1170852.076 0 0 580880.98 978110.2717 1295375.375 647662.2897 823455.2736 702495.5258 1017449.949 1069072.363 985766.2158 700474.6597 1115204.985 835443.1429 1023862.75 847619.3788 322055.7448 348271.6682 0 0 0 0 0 0 - - - - - 670.8001 24.6 4 670.8595_65.5 0 0 0 0 0 0 505495.2053 537232.6025 558981.3233 586329.3888 732742.501 623087.47 483347.9397 555519.4328 508598.8445 680124.2449 683287.2913 576576.447 589287.5234 0 600231.1061 606261.7126 0 500873.8411 0 0 670915.6109 701315.2267 604883.2071 0 0 611266.6408 0 478845.7342 602943.6048 0 604928.9248 545360.4557 559177.5393 0 528436.2891 536479.939 644424.473 761050.8108 0 0 0 0 0 0 0 0 0 0 318649.5164 967992.2739 254671.9629 636460.3623 267167.2936 642668.1389 0 534688.5239 1713129.299 1274536.905 887608.2608 318280.038 350945.91 344631.9887 711688.5811 679420.5829 1082894.283 0 0 0 498790.6463 249215.3125 696393.5986 943156.4352 493182.5537 589426.7531 607490.2877 406782.0949 1227261.258 467636.8298 0 307855.2057 345389.8756 248854.2852 939665.8285 615109.0454 326517.7481 757688.8003 0 0 0 0 0 0 0 0 0 0 448239.1993 192838.9999 306478.2566 475225.7264 622374.9959 729428.8972 562440.1881 812336.6209 549668.6125 1330596.097 1295511.424 429577.9257 909510.6027 263023.8138 271700.2913 733384.0339 505034.872 1073924.927 0 0 724461.9637 990560.3478 237654.577 0 744718.2696 490723.3434 871929.2588 821334.8964 549825.5504 486910.8089 474380.6762 412887.8071 750500.0729 699819.6965 286970.0465 313068.5163 1200379.143 420855.4232 0 0 0 0 0 0 0 0 0 0 0 544660.1299 737031.901 0 530415.7337 560110.8431 0 0 408564.0088 0 849398.9321 458088.1406 0 0 397636.4485 398292.9592 0 0 0 950692.2735 0 873562.1248 596850.5864 615185.3184 891335.0517 517413.2226 591167.8265 1694356.461 0 861978.9109 749201.3463 1117751.53 503847.6207 772827.1602 1409754.796 0 0 0 0 0 0 - - - - - 670.8595 65.5 4 670.8903_62.3 0 4402828.575 4644259.161 3463496.482 0 0 0 0 0 0 0 0 73767.67629 0 128711.7914 0 0 0 0 0 0 0 0 0 0 0 1598964.083 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1584631.187 0 0 3287230.023 2782405.289 2920268.732 4771183.369 3981472.108 4767845.533 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3595496.234 0 0 0 0 0 5145271.102 4371925.534 2468567.222 3363875.7 4888939.304 3390230.54 0 0 0 0 0 0 0 0 0 0 0 0 0 431444.3771 0 0 0 0 0 0 0 0 0 0 0 0 444945.6329 0 0 0 0 0 0 0 0 0 0 1697191.23 0 0 0 0 3470936.325 4033194.989 4363824.726 3016468.649 4151851.623 3826840.829 0 0 3340430.761 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1902732.083 0 0 0 0 0 0 0 0 0 2573865.902 3848380.847 3884794.193 1167672.412 - - - - - 670.8903 62.3 4 670.8941_23.3 0 0 0 0 0 0 0 0 0 89163.23861 283091.5159 198743.7757 346881.8194 0 327440.0784 1835066.104 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197073.2788 0 0 0 0 0 0 0 0 0 0 0 918848.8005 0 0 0 0 0 0 0 0 0 0 189402.4947 0 0 0 169848.939 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 688691.5337 0 0 0 0 0 225732.6683 0 93462.35732 0 0 0 130067.3703 0 0 0 0 0 0 892632.1179 1746239.489 0 0 0 0 175634.8164 0 118601.2508 0 0 0 0 0 0 0 0 200694.5795 0 0 0 0 251965.5532 0 0 0 326373.3708 0 0 0 209968.2996 137837.4181 0 235879.5206 0 0 744290.4333 267852.9987 0 0 0 124427.9292 0 0 0 0 0 0 0 990172.196 1114655.982 1075348.241 0 0 0 0 0 0 94661.6995 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211067.5836 0 0 0 0 0 0 0 0 0 0 162800.961 0 0 0 786534.8654 976390.1689 1526572.159 0 - - - - - 670.8941 23.3 4 670.9205_65.4 5382404.85 3371288.048 2996714.633 2789721.841 7438287.541 8316219.905 3427422.573 3258297.514 4303659.574 2530884.8 3664780.831 3524179.361 3961955.366 3327356.338 2958298.801 2813713.856 5613048.499 4601042.119 3102558.362 2208664.029 5449895.042 4483070.171 7422940.245 6641170.316 7193795.445 6550800.081 4188182.142 3181606.216 4295529.533 7293600.33 2800897.973 4641498.482 4364668.566 3511022.587 5655398.61 6464800.731 4855257.752 4641500.087 8592839.137 3916750.597 5441569.558 4329750.405 4893567.441 4309948.538 6168582.828 8669951.802 2709079.42 2893426.381 2032421.977 4403453.787 9621832.562 9047216.608 6449854.315 7608921.964 3562388.032 2248885.919 3748734.526 3140110.349 3441965.213 3519073.871 2496486.163 4324593.946 6862455.228 7024578.531 7096590.125 3286151.954 3421616.153 4354876.745 3771925.796 3279079.092 4100151.685 2948038.369 6305302.88 6045630.395 3392576.822 4047399.991 3249673.596 4492151.547 4318332.745 2269220.98 3186225.034 2559197.729 3928414.454 3325657.938 3607036.813 2722764.848 4309588.965 3310461.007 5594869.317 3762843.539 4680084.029 4387707.454 7797568.421 8604476.936 7625616.531 8080696.923 3796890.649 4380700.403 6000254.186 6856822.642 9115395.748 7894071.296 3151348.19 2893852.373 3540704.038 3484335.007 1944110.463 2969800.609 3929706.246 4097618.687 2871672.433 957014.1275 4477328.789 3974655.683 3727072.607 4084809.491 4121909.634 4152542.08 3649852.963 3310115.914 6839730.216 8172246.792 6850591.332 2845763.502 1597335.937 3953519.239 3479409.009 5206060.513 2689768.859 2325342.016 4367571.472 2997556.378 4952626.608 3273721.637 4849843.667 3626665.315 4176388.035 4565025.773 6590539.045 8025269.254 9852382.202 9552522.615 6400606.296 5203692.869 2874137.08 2908509.699 1943743.641 1402393.154 5784453.891 3864704.235 4200406.122 2839386.104 3916147.258 4832815.194 6408415.312 3599092.514 8887186.081 11004054.1 3925317.868 1657895.846 3681404.656 7217614.336 6487244.041 5566157.651 5037036.27 4667907.509 3085312.038 6414864.506 4883633.231 6855976.414 4647511.902 5332050.921 2974447.549 3805450.934 4475318.704 6934590.807 4889848.945 3565250.86 6608222.251 4181789.383 4725351.912 4846877.221 4480771.296 5657014.664 4599501.241 7415750.325 7640829.46 1923387.073 1594194.437 1590349.921 5812067.069 - - - - - 670.9205 65.4 4 670.9326_92.8 0 0 0 0 1967245.941 1265545.914 1610315.631 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2929515.728 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2110226.743 3929331.376 108693.5694 0 0 90819.94955 623797.7437 0 0 0 0 0 2229085.612 0 1135809.25 0 74411.60428 44780.22124 0 0 836305.9764 1924215.179 3630153.168 0 0 0 0 3605820.016 0 0 0 0 0 0 0 0 0 72904.55928 1702631.453 0 0 0 0 0 0 0 0 0 3531256.314 3884687.835 0 0 953894.4232 750025.3126 0 0 0 0 0 0 0 484584.5842 506212.2172 2746265.633 0 0 0 353765.354 910379.8331 937235.0565 391947.0873 0 0 0 0 0 0 0 0 0 0 0 0 710204.6508 906911.805 434167.3619 0 688175.9298 0 0 0 0 0 0 0 0 1871271.307 2190772.908 0 0 475905.1238 0 356243.5979 0 0 0 0 0 0 0 304554.3148 301786.703 302920.4381 0 0 588012.3585 3921724.686 0 0 0 367289.7812 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C18702 Azamethiphos 2M+Na Unique NA 670.9326 92.8 4 670.966_24.5 0 0 0 0 0 0 0 0 0 0 0 0 482070.4258 0 404342.405 0 0 356410.664 0 0 0 0 0 0 0 0 0 0 0 0 0 829153.2398 0 0 535315.0857 0 0 0 0 836971.9547 0 0 0 296010.0577 0 0 0 0 0 0 0 0 0 0 0 0 0 0 759194.1194 0 0 0 0 0 0 0 913427.2257 0 0 604375.1877 0 0 0 0 0 0 0 1177523.583 915514.821 0 0 0 0 0 0 803253.2478 0 0 972510.3653 0 3978144.225 0 0 0 0 0 0 0 0 0 0 0 815059.5612 0 0 0 0 0 1189680.216 0 0 0 0 0 0 0 0 0 0 0 0 0 953620.0375 0 0 0 0 0 0 0 0 0 445654.1513 2543757.866 0 0 993809.4465 0 0 1493582.599 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1639874.887 0 0 0 474167.9504 0 0 0 0 884224.9655 0 0 0 0 0 0 0 0 395165.0559 0 0 1060305.82 0 0 0 0 0 778940.1182 0 0 0 0 0 0 0 0 0 - - - - - 670.966 24.5 4 671.0368_23.4 0 0 0 0 0 0 27114.89611 602679.3035 228449.5066 295913.5048 425538.0359 0 522463.8683 471497.9109 286036.628 114825.8425 429749.562 0 491001.6116 327641.94 833746.9528 179339.8876 0 656433.1195 0 0 570261.2335 615254.824 353046.8034 0 685923.4354 0 0 173295.4786 364926.1969 0 112646.7809 0 356692.6739 191243.5744 186818.2259 118727.8392 411984.5032 744317.2599 0 0 0 0 0 0 0 0 1678214.338 0 263493.8123 172615.6865 0 368141.6926 622614.951 291170.4929 358923.3981 431314.2001 243050.0109 112479.9285 221657.284 587042.8343 0 161332.6804 240445.2574 97130.07202 675513.8837 438032.7806 0 0 87288.68106 367405.4768 458650.3951 296055.6742 135962.7343 92497.4365 290882.9967 220882.7353 1060517.576 336309.282 238949.9011 188679.7739 250643.8577 643416.7134 282451.2769 46962.35365 114234.0314 88202.28023 0 0 0 0 0 0 0 0 0 0 0 353162.6667 0 0 346648.1269 451675.1809 1323928.368 1586748.456 437554.4135 0 541326.8293 0 0 305612.7069 400851.2281 718733.8536 115139.9458 580258.8773 0 0 148522.8485 211392.0241 381744.5513 291045.0967 0 653382.1586 1034182.658 499901.0239 217216.4995 315042.9629 671286.9085 826860.4447 0 420717.8051 0 191933.4921 259447.6922 488855.7122 0 0 0 0 0 0 0 0 0 0 179628.0556 242115.5202 0 243502.0543 547880.1343 170152.4327 0 0 382737.5655 302248.5154 167281.3923 277217.0441 0 0 328412.8311 189255.7192 235736.2955 0 0 443486.1853 220305.1291 319735.909 497743.4422 320354.0207 196291.7688 296253.9344 357524.8564 556673.1957 0 414085.542 196060.3553 369318.7228 239633.7734 0 150025.304 0 0 0 0 0 0 C01269 5-O-(1-Carboxyvinyl)-3-phosphoshikimate;O5-(1-Carboxyvinyl)-3-phosphoshikimate 2M+Na Unique NA 671.0368 23.4 4 671.1297_24.3 0 0 0 0 0 0 307560.0676 213588.0642 608068.1454 0 414559.5788 141655.3509 1605750.05 593463.76 462551.5855 68145.10164 195148.9843 125094.7789 0 0 480688.5084 86383.79681 0 437887.677 0 0 293707.8491 482028.0052 276961.2432 1989475.581 0 230828.259 0 0 201972.9922 2636463.044 811023.495 181215.5323 264465.5054 214687.9419 586010.818 134902.9654 134688.8882 384350.5962 0 0 0 0 0 0 0 0 0 0 663926.4876 239844.2822 0 191990.7736 210722.3062 1285960.003 477758.5083 891581.9696 259008.251 537341.5719 547563.5864 850382.6226 230108.6824 918757.8809 1091448.702 165332.3248 901723.0164 228339.1637 0 0 411396.6863 219821.9344 1139395.151 1515797.553 127039.4935 582640.2364 149913.7696 1496177.406 260141.7982 453839.9725 102094.1498 305650.0857 210509.8422 272758.1419 218530.1046 578734.9167 247605.0016 285074.1545 0 0 0 0 0 0 0 0 0 0 326594.9236 413563.6174 227693.9456 305335.1488 945248.936 330001.2736 264472.3608 399128.3665 655162.6367 1844342.158 1921625.114 431139.974 1780043.64 193623.9158 227915.0707 678671.6049 158362.3164 423292.5921 0 0 252144.4161 1299144.032 290807.0712 360035.8146 290762.7756 244586.2792 535491.9592 244478.9815 290004.2795 243868.3727 219661.0868 487405.2808 0 1091267.03 1292780.111 645631.3157 363830.7659 291744.3381 0 0 0 0 0 0 0 0 0 0 369263.1823 655820.4961 0 246973.4054 69850.6014 1173766.672 2411024.747 3044891.827 271394.0059 0 274017.2443 113856.9991 0 0 756508.7794 884911.0514 103905.8318 0 0 732998.2678 203791.4041 864262.318 216154.7266 352598.7982 272201.9633 397050.6218 177116.7423 495728.4552 624725.6777 397831.2975 516579.3528 399126.8275 523832.7818 581727.6528 0 0 0 0 0 0 0 - - - - - 671.1297 24.3 4 671.1792_23.6 0 0 0 0 0 0 0 118476.8878 194948.3562 447332.5617 515312.5571 0 1123444.202 503017.9137 518505.5249 392261.1934 290324.759 656124.233 623967.6788 354809.1274 511319.2204 477131.3362 0 1680813.551 0 0 364050.71 407327.6655 267477.8502 0 1460768.346 194554.1588 0 409310.9419 342966.3459 0 664965.1585 114066.9811 0 161970.1635 0 0 75300.45102 231703.7231 0 0 0 0 0 0 0 5612299.133 0 0 382673.9133 285349.3651 0 234532.3977 372424.8181 883431.266 632897.973 436635.7832 385048.604 447881.2723 450883.9275 1002056.686 362507.7068 295932.8741 353234.9052 365881.5523 460814.5125 417829.3196 0 0 262865.676 289470.1194 499483.5818 275627.9543 230711.3787 265279.2418 530342.3021 364585.9753 446502.0919 522793.2551 280374.906 444377.6593 440646.5389 368244.205 287988.4503 380157.1962 267093.1158 234855.7673 0 2079316.316 0 0 0 0 0 0 0 0 0 0 0 2545767.109 1835366.718 480515.744 1130250.513 836635.1055 479399.2288 0 752752.8243 247984.1621 0 637115.8077 444237.8163 278390.2648 483659.6155 0 0 0 295787.3337 785893.7362 1167983.501 310369.9356 266410.2532 535112.6816 736292.7141 574225.6437 0 304675.3819 424937.4482 755935.219 1847341.833 682758.751 0 127775.3098 662396.0612 546501.1361 0 0 0 0 0 0 0 0 0 0 0 100322.0577 0 0 471552.9217 352223.374 0 0 740811.1721 0 629214.7807 726707.7239 0 0 1642291.899 874967.2841 444899.5981 0 0 0 516385.4065 327288.9271 0 1532098.446 326835.9508 191822.1894 1048341.981 1844533.277 246943.6042 293699.9858 740955.0081 413891.1187 661870.9344 0 0 0 0 0 0 0 0 C08564 Portulacaxanthin I 2M+Na Unique NA 671.1792 23.6 4 671.3205_23.4 0 0 40995.78104 0 0 0 629733.4026 267428.9029 337209.1469 0 145350.0047 142843.0857 162246.7595 876932.9614 278517.9808 0 333891.4427 96700.07186 246537.911 331813.8293 95920.35489 171873.7504 0 205513.9904 0 0 202991.8197 257982.2958 58160.38115 0 130186.5715 84589.13356 0 312195.6909 471351.3455 0 153047.568 199491.4723 107624.0177 136875.7372 124808.9533 80947.75552 93938.39381 107202.432 0 0 0 0 0 0 0 0 0 0 384042.2772 1140824.281 0 0 264169.7995 0 0 123798.8583 681625.6552 852785.4619 0 1053031.551 496538.6653 0 661172.346 1120112.795 888063.1971 425092.327 0 0 435076.742 167331.864 437954.9309 0 0 127626.8814 691469.8263 661229.7185 688361.0848 0 352568.1287 1142614.517 822510.8244 0 0 172235.6221 0 0 0 0 0 0 0 0 0 0 0 0 100847.0343 101820.3125 0 49836.58749 768009.2809 267916.0987 585512.2007 1037171.087 0 0 298526.2184 0 1404914.351 453851.5029 0 1445958.695 0 301656.782 0 0 0 524866.0029 2118851.728 101184.0522 677935.4891 0 390336.2082 53076.40416 664882.8944 316160.776 0 95496.22593 725770.56 75983.99675 0 197709.3308 226250.3083 683499.9891 0 0 0 0 0 0 0 0 0 0 188332.4717 96044.52605 241452.9193 248398.2951 215008.2768 184627.928 0 0 121007.7076 132709.0504 212578.3956 0 0 221657.3208 0 347450.767 0 0 0 0 562531.7993 488123.5958 356745.9985 0 51825.32337 293078.2383 141122.6156 659957.0214 668262.2353 281561.7067 438453.9479 218763.1336 151277.1301 172554.5858 103422.1184 0 0 0 0 0 0 C07572;C16427 Citalopram;Isopentenyl adenosine 2M+Na;2M+H Multiple InChIKey=WSEQXVZVJXJVFP-UHFFFAOYSA-N;NA 671.3205 23.4 4;4 671.4217_62.7 0 0 0 0 829862.2645 1261398.617 0 0 0 0 0 0 0 0 0 0 0 0 0 0 129612.8707 0 262581.9749 2767159.626 355224.5797 489844.5696 0 1416843.384 0 0 0 0 407367.8544 0 635658.0492 0 0 0 0 0 0 3602867.826 0 6249823.457 389977.7955 628195.827 0 0 0 0 566889.2915 1667554.681 1035024.84 959650.3062 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325146.2923 0 0 502668.9511 455309.8261 5739207.847 0 0 355268.3584 0 0 0 752110.4877 0 0 0 0 168912.8085 105296.8881 0 0 0 36810.07002 689403.4718 598448.7742 1896940.332 1181737.429 0 0 0 0 426197.1033 420306.0403 0 0 1225889.762 324402.8518 0 0 1551920.69 0 0 269137.2541 0 0 0 0 0 0 0 0 418043.9199 568778.681 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1803216.138 0 0 376238.9379 4864860.415 0 0 0 0 0 215742.8237 920396.3107 0 0 0 0 0 0 0 0 0 0 0 0 653379.1511 1172417.315 1211609.878 782870.2306 0 272462.8701 342132.7918 4669650.227 347722.198 0 0 0 2175642.67 0 282749.9796 0 0 1164942.923 0 0 0 0 0 932955.2111 776079.544 0 0 0 0 C09337 Ankorine 2M+H Unique NA 671.4217 62.7 4 671.4723_25.5 1958573.087 0 0 0 946218.6155 978686.8041 1930667.865 2589250.276 2778325.9 2386482.637 2253882.387 2140931.249 1848144.942 2027562.34 2120140.421 2163916.695 2068760.892 2223730.35 2278790.558 2485393.519 1999712.236 1216826.196 1883378.801 1611357.613 812685.8281 922084.8325 2453029.725 1770428.442 2299795.238 0 2667230.489 2505417.36 2373667.067 2982777.092 1549054.076 0 1763991.832 1667270.114 2841388.633 2166276.474 2636114.362 2527883.172 1612077.855 1955632.128 975171.2867 1305766.253 0 0 243606.3461 962835.8 0 0 704360.7674 866620.1368 2160444.796 2630357.318 2182189.415 1965217.657 2252339.403 1532186.231 2358793.494 1634345.139 1708851.095 2127694.606 1696792.225 2369146.323 2059487.878 3192405.719 2721145.009 1924027.349 2254275.493 2334844.394 635481.6605 859036.9357 1976505.021 2182207.495 2064539.293 2704575.869 2965241.355 2174230.904 2264923.209 3170040.154 2256758.962 1751659.85 2216075.822 2668436.665 1829219.723 3004645.821 2517602.752 1834284.23 2146363.489 1664693.529 897185.1723 819460.4001 0 0 683373.3146 1124958.065 0 0 862878.9152 781432.998 2355449.509 2070704.667 2813122.23 2878009.689 1665510.037 2072817.447 971707.3976 2196334.219 1813930.477 2537093.79 2268305.785 1861774.594 2094658.194 2121186.038 2564249.648 2123647.677 2169369.878 2138960.935 812478.415 780225.3567 2219260.794 2113413.348 2405494.044 2172919.376 3236005.134 2329698.562 1527203.127 2562213.678 2031624.324 2787385.494 2178992.435 2087057.735 2466364.379 2108453.864 2365813.095 1651946.488 2686614.609 2269155.093 798575.4821 644347.9415 0 0 868098.944 421001.849 0 0 1183931.214 1354340.793 2603194.293 1947505.021 2176177.127 2649758.676 2079826.461 2911027.425 0 0 2656063.829 2358631.002 2608523.365 2127886.616 1758841.408 2548462.144 1500390.971 2226125.832 1302709.19 1108248.999 1107401.375 1705118.998 2102172.56 1744403.692 2607730.396 1780373.232 2092981.161 1723552.129 2098605.127 1976505.512 1805067.05 1722565.241 1890706.768 1850255.78 3028700.247 2933736.042 2827535.949 1039449.372 1021501.966 0 0 907263.7984 2237672.053 - - - - - 671.4723 25.5 4 671.6065_23.4 0 0 0 0 0 0 1132112.892 384759.0951 195340.7688 0 0 0 285076.541 848761.452 0 256314.3196 0 0 1408824.8 0 0 57498.28705 0 126462.4564 0 0 0 273928.6907 0 0 0 738461.7652 0 0 105054.252 0 1397665.267 0 453179.3809 0 309848.5527 378494.514 217751.8105 0 0 0 0 0 0 0 0 0 0 0 0 201482.3449 0 406540.2641 525933.617 1533508.775 126287.9684 704107.9435 369363.2716 3873733.596 0 368641.9103 0 753654.9818 296432.5432 225727.6476 0 0 0 0 237104.7647 173499.8768 226463.8478 684721.6577 99076.32465 65636.65704 1493461.176 74855.43427 284917.5681 189156.337 337339.6805 268684.7849 1468568.547 103082.8237 382209.5979 148869.2418 0 397146.771 0 0 0 0 0 0 0 0 0 0 857589.7064 424688.5488 0 94389.35538 83589.33927 1281534.868 136302.9049 1844798.931 614087.5102 0 0 1050485.834 0 349538.8501 0 127786.7717 203916.9872 0 0 0 0 325620.1303 489918.2712 531300.9306 270820.4861 385556.6999 404537.716 808124.1617 114881.4635 190045.8085 298782.3809 557846.5409 1541627.894 309497.1963 99128.15243 157574.1034 0 91633.95515 0 0 0 0 0 0 0 0 0 0 123797.7002 91997.97708 0 107996.3833 144445.3089 1461225.458 0 0 1047012.742 0 1183542.485 0 0 180625.0057 330624.4748 0 445720.4955 0 0 180524.0449 213870.108 304148.2343 0 228765.8841 2515763.771 192750.6586 774758.871 194890.5101 114340.8645 0 163909.001 309683.9935 450706.5791 210728.9323 254955.9827 0 0 0 0 0 0 - - - - - 671.6065 23.4 4 671.671_24 0 0 0 0 0 0 0 369338.8813 278309.5116 250961.3227 303403.317 809997.1034 894651.0411 423179.5106 303590.6098 301775.8695 433722.7638 730188.2314 347402.7886 416295.4381 319726.8878 282475.2113 0 607757.8134 0 0 522684.4367 592297.1635 163381.6163 0 1427325.002 216698.8561 0 302905.6878 262008.5694 0 281009.5994 1275638.008 724028.4791 795447.2584 820043.6366 453228.1914 386568.0039 593998.7604 0 0 0 0 0 0 0 0 0 0 0 263691.2193 0 815846.6265 115455.3676 1192754.659 750268.7576 203787.3954 1144981.643 0 657075.2707 1154211.446 937442.2559 250589.7011 374199.3719 0 241450.0876 1057174.648 0 0 291882.5288 489875.2773 1028701.349 319005.9101 505624.5075 127088.0822 726875.6574 506915.8601 528586.5712 363444.5429 687504.3389 1381008.677 356851.91 0 1015801.294 90606.05514 744345.8125 1284164.264 0 0 0 0 0 0 0 0 0 0 264594.2946 724961.1275 230544.5566 0 633981.1326 1613166.936 0 1529710.504 1783497.964 695721.7944 452558.2183 0 424975.16 635120.8539 858191.3982 194692.8876 685964.3382 590378.9081 0 0 781502.9682 334677.3962 1400021.528 227216.2399 1101760.409 584283.8766 414051.9546 521400.9908 34917.17063 286702.4859 224078.8779 1033351.101 935050.0105 637606.017 348137.0697 228283.884 860759.1498 672949.3913 0 0 0 0 946034.2813 0 0 0 0 0 145141.3622 99245.10028 219130.8159 404804.754 960378.2655 199806.1557 0 0 540009.5166 455674.8785 411733.5342 1475834.378 0 0 457065.7918 477411.4374 396292.9228 0 0 846065.8973 1060572.107 1221332.527 903779.2998 422685.377 628525.0377 905360.6058 336145.9067 1233023.256 586504.1 543123.2701 445091.2185 1322092.506 567850.2734 1021052.254 236130.049 0 0 0 1735047.575 0 0 - - - - - 671.671 24 4 671.7203_23.6 0 0 0 0 0 0 0 516822.4055 1792493.846 19237.12299 2004395.763 0 784060.0454 1207205.443 0 650751.1438 0 0 1302335.499 1393381.428 0 468510.8369 0 94568.89052 0 936907.4835 310978.3378 366909.9713 0 530460.9271 293474.9912 127916.3409 0 0 65561.48646 525949.0344 678130.6339 0 0 169575.604 526440.3828 1038445.163 427104.5846 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 667434.8832 1161841.583 69412.36089 0 0 1577437.733 287819.6559 266636.512 54621.30591 1700725.471 191707.306 714124.1929 91246.53526 302410.6955 690497.1633 0 66427.25706 876360.589 261777.8746 772540.456 636919.9283 211515.7408 437860.3417 134715.9891 136357.0119 197963.9969 541992.3568 1702030.52 120715.4712 0 914356.4188 1997698.107 0 542279.0269 0 0 0 0 0 1821046.585 0 0 138429.948 0 50102.60306 169202.647 104707.9994 0 366208.4983 2635959.287 0 0 589894.5277 1372708.746 1287793.912 193181.951 1035074.184 150910.6765 638559.936 998886.8999 147686.4464 238123.4015 0 0 0 993057.9831 292633.1687 745921.5872 561243.7181 481412.3031 776590.6569 233109.3796 194952.2077 292700.5184 479290.9718 251339.2098 1004657.025 1536765.124 194976.3941 369814.315 0 329795.7223 0 0 0 0 0 0 0 0 0 0 300063.1605 284807.9603 640250.8032 322931.9023 109160.6355 727324.1575 1402585.772 1721478.869 537787.6881 1229221.232 301244.0811 0 0 103141.5558 423314.5306 319232.488 80911.84023 0 0 69720.29931 0 272594.8902 1209451.037 389629.0824 229172.1423 353307.1944 383021.9159 1996733.957 808146.1917 132827.795 1109488.158 405574.431 533758.7187 0 284594.3429 813831.1519 0 0 0 0 0 - - - - - 671.7203 23.6 4 671.7483_23.3 0 0 0 0 0 0 0 0 0 0 578521.3632 0 757694.6522 0 0 0 0 1087059.196 402734.8882 0 0 0 0 266768.2516 0 0 0 0 0 0 0 0 0 0 80364.19493 0 0 0 0 72521.42084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205713.2601 0 0 0 0 0 449580.7328 0 0 373884.2069 0 319490.9708 0 700750.2505 0 0 0 140147.8933 162725.7694 0 0 149157.8996 0 158735.7086 741183.6192 167869.2536 0 0 568768.407 748418.9453 242396.3199 149079.8961 0 401176.7455 0 0 0 0 0 0 0 0 0 0 266082.7967 0 0 423724.275 676577.8565 0 0 0 874098.3101 0 0 35470.00295 0 0 0 0 0 0 0 0 0 0 0 150648.6395 0 978009.2147 166717.3736 0 0 36195.99633 577470.3759 0 924495.8133 697583.8298 0 0 631891.4204 140615.5201 0 0 0 0 0 0 0 0 0 0 144542.6937 0 121366.4666 732269.1525 0 151755.6997 0 0 0 1000727.795 0 0 2091462.335 0 1957588.218 0 134297.3476 0 0 0 0 231046.3377 0 0 0 0 0 122383.4679 0 275040.8896 0 0 0 0 0 0 0 0 0 0 0 - - - - - 671.7483 23.3 4 671.7977_23.8 0 0 0 0 0 0 0 401920.5305 773811.4152 329093.8453 424622.4082 0 272334.9209 327054.6157 325850.3521 337820.1589 508397.9367 0 0 0 0 0 0 629244.9719 0 0 389484.6876 267318.1366 0 0 199340.5068 4321546.729 0 0 434605.9525 0 543899.6829 0 198647.1541 394122.3655 0 0 591964.6624 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327465.5064 0 0 536527.8827 0 0 0 0 0 0 173177.7618 0 589238.2548 600573.4329 0 0 0 0 3802051.91 910275.8245 2467892.382 522192.5395 1107399.755 0 811459.9228 0 746840.345 0 1970089.575 0 781332.3926 217120.1116 527449.62 0 0 0 0 0 0 0 0 0 0 0 0 0 2344261.268 0 1673653.312 0 733605.8326 0 0 0 419632.4024 487359.7477 0 0 0 405563.2304 0 1402740.168 0 0 1287545.359 662695.5638 0 0 0 0 474445.7324 0 931019.2684 889680.2579 1515181.689 0 0 690145.3291 0 0 871300.0288 2087634.85 0 0 0 0 0 0 0 0 0 0 244134.7546 0 342090.6302 284954.5766 336581.0851 376815.7744 1885860.997 0 485936.7508 560157.534 0 1254084.147 0 604308.6042 0 994725.3071 563957.4882 0 0 396539.0543 331166.0174 898552.0957 0 0 259953.378 489410.7376 0 462720.3978 1287794.171 636634.3226 433733.6985 371339.0851 493544.8392 379864.4085 0 0 0 0 0 0 0 - - - - - 671.7977 23.8 4 671.8433_64.8 753696.2875 5143556.635 2754523.332 2902362.223 1014354.167 0 716032.4208 4973971.426 3111611.296 1594933.976 971638.1072 951281.5788 1321365.539 1288478.821 1516938.346 983844.3474 1225638.153 767222.6025 0 1814351.718 0 2128767.786 0 1317994.828 1003508.12 0 861958.7179 2161918.102 0 3966721.1 2951207.07 574631.5823 1384027.468 1208917.438 547251.0725 0 0 532553.2461 1081866.776 999870.4571 2032457.824 583777.0712 687534.0442 0 1000121.223 604508.7653 1910013.55 1807461.617 3382681.211 3256742.413 2561685.971 2681856.076 497990.4766 3425465.982 4216586.815 1169579.373 0 1018449.994 1411603.214 1505708.995 1562820.803 2242933.39 2294637.193 528794.0346 0 1763534.033 2543068.372 1219361.019 1167075.304 2462864.584 1268606.658 883571.634 929832.3269 1799980.522 1621749.232 3608767.967 1135224.484 0 784765.5483 647547.3875 1269770.483 1326590.885 893873.9154 1336414.99 4486105.459 0 875485.6157 708756.8857 893024.2241 497311.3537 1081688.985 1364313.036 0 0 1953897.501 1378070.113 2660566.54 2696856.309 3282730.416 2277573.188 0 1311203.375 1379517.484 1233050.51 1568736.922 574377.3272 851858.3269 4535788.274 0 0 1143783.934 537670.474 0 1534326.451 0 1174480.445 1639120.726 285006.5091 787333.3709 0 0 0 2940984.864 838659.617 954555.1806 1837274.606 1446918.852 1446027.182 0 0 759230.688 3181630.583 2900769.223 0 812458.4976 2276195.758 1164640.58 641752.2995 649294.2293 555107.2773 0 0 3041281.751 2142497.185 3320979.06 1770785.832 1786648.368 2157688.267 0 462055.6933 1760111.477 1072956.56 984926.1079 1978740.798 0 1145997.466 0 0 1318411.717 0 3055746.955 1459885.954 0 1899955.169 0 1951862.31 1964433.902 693291.7058 787472.7085 0 102750.5825 1700917.904 1088215.512 1238356.499 3466995.936 4822123.16 1442539.969 1755429.178 364462.8848 755976.6946 1546533.917 0 878495.7508 855889.2126 833462.3384 700070.8086 1155255.678 1912135.95 1511112.978 3147573.69 3704748.34 - - - - - 671.8433 64.8 4 671.8722_24.1 0 0 0 0 0 0 0 334495.4883 253625.094 280746.284 221757.545 0 414955.451 176338.2599 301913.3827 205863.0419 268145.2809 253300.5113 315500.0064 578391.3027 0 0 0 271510.5654 0 0 256090.4242 384558.9354 1689106.057 0 598522.7325 166395.291 0 240002.1214 452799.3755 462335.2006 403680.9991 0 235148.5424 409171.5966 210866.8568 0 242730.3873 334505.4432 0 0 0 0 0 0 0 0 0 0 2327733.988 0 0 0 846776.6881 1296162.163 1077236.294 416082.0559 0 0 856625.4768 806673.9505 80482.87409 698212.9699 359891.3698 0 1390170.285 806156.2403 0 0 454605.026 522803.4481 1057617.261 420391.0717 0 1490895.664 923307.6499 125056.4973 1657374.342 862701.4008 631690.6176 649377.4575 2645406.599 147466.248 589614.7073 0 0 1038598.581 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348662.9238 1283858.591 2417242.787 797292.0508 972021.3733 584787.807 0 869302.529 741470.4466 0 925590.438 585598.6798 1833900.274 0 0 570991.3254 1715090.474 811158.9281 0 0 1971568.688 1057327.625 127034.2441 0 626314.8674 1471677.264 3167051.342 0 0 0 0 772830.8984 868144.4418 0 0 0 0 0 0 0 0 0 0 349406.4393 103918.1481 159029.1909 213402.5313 597382.7787 111381.6297 0 0 457876.8544 278045.0739 253493.8597 289805.5811 0 457081.845 856460.0988 600694.6552 534705.8968 0 0 315186.5863 411559.6089 638508.6131 442579.8805 324078.766 305316.2138 215430.4677 415823.8403 951817.8281 193599.3449 350708.5984 259055.6127 641096.3685 370494.0627 347563.0114 0 0 0 0 0 0 0 - - - - - 671.8722 24.1 4 671.965_24.4 0 0 0 0 0 0 671083.6842 320211.1068 655881.2387 793268.4321 466657.1461 442404.2674 395976.9175 664849.5328 497846.1052 432726.2434 861445.945 149525.9552 340483.9914 889547.273 295102.2694 779168.6682 0 485643.0334 0 0 1061787.712 1661942.982 443461.5203 4119614.112 963761.1612 380043.1748 0 287050.8117 404416.8911 0 363562.1447 318867.5147 467774.6648 323194.1139 653358.0265 0 296582.9129 989684.9644 0 0 0 0 0 0 0 0 0 0 218535.4348 540079.5403 710823.0391 1186547.761 840967.0061 1146430.775 523859.9577 843072.3422 548286.7603 327241.1431 1006167.577 578131.0374 609839.8156 194607.8176 859160.1223 227816.3411 1091523.016 1201532.079 0 0 472935.1713 383478.5313 586445.1006 486461.3424 869562.4442 288036.0461 1178034.9 1189193.444 951321.1207 608985.508 877543.7171 409232.9917 555860.8031 151638.0312 639595.6406 610246.6078 591302.5242 303662.2988 0 0 0 0 0 0 0 0 0 0 306196.5656 1134224.676 370776.2945 725722.1907 954058.2053 1119891.235 1978369.121 2335386.041 261589.708 648256.3541 618658.1061 241091.0969 740079.2261 453669.4537 249976.4817 445046.2239 784676.0742 639759.1969 0 0 665115.7777 665789.2776 403873.1195 794315.7503 1163305.526 310772.3613 1027119.839 599938.8122 744259.4061 173464.1742 603166.1781 1276518.336 237761.2523 472577.2609 0 889173.4234 993880.4967 774898.6476 0 0 0 0 0 0 0 0 0 155032.1711 517434.1172 550217.5839 460645.8186 276099.5951 601789.6855 307148.5286 3194721.087 3064854.156 494094.9883 719749.3013 492406.6468 538976.4655 549603.7538 345881.8244 411011.1723 614276.2491 700253.712 0 0 589212.7146 569436.2703 738986.2667 792102.2065 862391.3088 603468.1464 778101.9403 970423.6742 756032.464 659720.1774 478833.221 487203.2944 931359.8736 992918.0149 291786.4736 327622.7878 0 0 0 0 0 0 - - - - - 671.965 24.4 4 672.071_23.9 0 0 0 0 0 0 0 287493.8752 818456.4604 432584.4554 284408.389 244116.9768 622980.9926 298524.4883 539921.9082 344569.3876 254083.4121 224879.6001 530352.1784 418710.1575 430084.8968 637859.1755 0 248420.9152 0 0 299347.8094 486791.4103 344779.0747 0 1071237.278 491406.416 0 315052.3044 526079.4097 0 370334.4567 313834.7967 238218.031 396820.8369 330278.2342 0 180246.1533 201031.6255 0 0 0 0 0 0 0 0 0 0 352558.3001 308221.1023 0 278064.1577 325247.5228 426420.3891 530898.5287 308892.6591 300517.2288 391549.54 254647.3496 623317.0699 496328.2904 513258.3612 547205.6993 298696.2212 845149.992 581532.6549 0 0 332435.6851 211791.0453 424590.2284 373960.4379 339052.9759 230699.6553 490258.747 139616.5196 704240.1397 678980.1638 417211.7756 433374.4219 394394.7439 172266.992 494491.3851 160917.0085 284639.0547 299979.8388 0 0 0 0 0 0 0 0 0 0 256233.7889 555378.0169 115619.906 184833.988 487027.8042 726667.1289 649686.6129 476090.1201 326766.5739 224740.4883 235681.6685 231416.5101 526466.5356 502658.2115 615080.7956 389946.8552 249442.3981 279338.3618 0 0 331021.5939 705472.0884 314186.8038 309278.2008 260739.4743 805544.5916 498941.93 630402.5032 201363.2249 300205.8242 509125.8697 533572.2196 342033.7435 111201.2718 274275.0594 250279.348 359953.7017 704476.4186 0 0 0 0 0 0 0 0 0 0 250769.8052 256217.1703 193635.6899 181057.0747 273304.6612 253485.5524 0 0 349862.1749 361516.0553 379414.0117 328848.7934 0 215169.6315 836466.3022 445627.7742 413024.5242 0 0 473294.4322 506927.9573 604083.3039 281741.0146 305025.4983 427790.1266 363950.8905 328729.4984 1200019.599 436989.2011 413123.9808 404127.9195 634673.8802 683707.5726 305194.5216 359238.4726 0 0 0 0 0 0 - - - - - 672.071 23.9 4 672.1356_23.8 0 0 0 0 0 0 75395.57734 100971.7446 266778.424 0 652194.5029 820418.3198 190625.1364 613896.6417 669456.8248 197863.3889 172532.7459 286411.2339 142258.0293 206080.2031 254445.2477 196367.9496 0 331124.3502 0 0 143560.3884 274229.497 185027.3789 0 269802.7922 0 0 211408.6695 389900.5087 0 227413.3178 107441.1133 209836.5283 483730.0722 271104.4638 0 0 298858.2352 0 0 0 0 0 0 0 0 0 0 0 0 0 527890.4192 842567.612 165538.6129 550118.261 718983.5947 220283.7067 654727.3119 1203269.836 227301.1647 768086.4435 393883.7345 373444.0625 0 97077.57841 0 0 0 0 0 177090.7392 1133989.902 848457.2943 0 513533.4418 142131.0953 838936.8475 393663.2291 230455.5702 195268.1269 0 772170.8431 8936.858015 259393.1163 299585.415 572573.0606 0 0 0 0 0 0 0 0 0 0 251395.7275 290524.3219 204566.5368 0 122584.1725 623367.8609 482989.9524 877549.6158 453022.8453 328406.7627 547923.7569 154078.3552 491880.9043 155992.393 142817.8032 502838.5533 495678.0616 444079.2356 0 0 220053.2379 0 317531.4821 721151.4236 232312.8383 197209.1823 119686.0623 0 95961.31751 110767.3322 1552070.399 235285.8289 230184.7877 196423.422 0 150402.9389 170294.0525 311304.3374 0 0 0 0 0 0 0 0 0 0 143931.4402 347363.1629 252230.6137 0 152227.1817 578474.912 0 0 231292.2793 388287.6015 102412.0101 194115.7991 0 568100.8459 0 487281.0112 1141209.292 0 0 240401.5009 471017.2613 516458.758 310019.89 522197.7431 134830.5095 542531.8198 354347.9724 159280.2689 494707.675 425250.2262 302211.3587 338860.3937 39483.61713 23026.73882 0 0 0 0 0 0 0 C04613;C19823 UDP-2-acetamido-4-dehydro-26-dideoxyglucose;UDP-2-acetamido-26-dideoxy-alpha-D-xylo-hexos-4-ulose;UDP-2-acetamido-26-dideoxy-alpha-D-xylo-hex-4-ulose;UDP-2-acetamido-26-dideoxy-beta-L-arabino-hexos-4-ulose;UDP-2-acetamido-26-dideoxy-beta-L-arabino-hex-4-ulose M+2ACN+H;M+2ACN+H Multiple NA;NA 672.1356 23.8 4;4 672.1648_249 0 0 0 0 0 110582.1487 0 0 497599.9746 0 0 69386.95854 151009.3533 0 0 0 0 0 170115.1425 0 0 0 0 0 0 143381.6367 27985.97027 0 0 0 0 0 74204.65745 0 173914.279 439071.9461 0 5769.900679 0 80906.4361 0 0 56940.31622 76997.49972 44974.4828 137854.5326 0 0 2247809.141 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 517153.9807 53355.62463 0 0 50393.08312 0 0 167488.0263 102573.6892 0 0 0 0 0 0 0 0 0 50511.51662 0 88803.02599 0 0 0 0 43167.78774 59567.84498 0 0 1069297.761 0 240600.6403 0 0 0 0 13279.14207 0 0 81251.84977 0 0 1839105.135 0 0 0 0 0 0 0 0 0 46707.6501 0 0 0 0 53183.22085 215814.0489 0 193797.913 166854.586 133291.7569 21200.9549 0 251880.9263 0 135463.4668 0 0 0 0 10147.96425 12995.52574 20663.67071 0 0 0 0 0 0 0 0 34551.7362 0 0 0 210603.495 0 0 0 20500.23395 119343.505 29869.35971 150831.9184 0 0 0 328411.2362 0 0 0 0 0 176802.7537 0 118977.9403 29758.29101 270492.8452 157302.7633 0 0 134385.8799 260601.0261 0 0 251593.6753 137464.3195 20658.52871 23139.06299 0 0 0 41287.8633 C06018;C20156;C20415 dTDP-4-acetamido-46-dideoxy-D-glucose;dTDP-4-acetamido-46-dideoxy-alpha-D-glucose;dTDP-N-acetylviosamine;dTDP-3-acetamido-36-dideoxy-alpha-D-galactopyranose;dTDP-4-acetamido-46-dideoxy-alpha-D-galactose;dTDP-Fuc4NAc M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple NA;NA;NA 672.1648 249 4;4;4 672.2135_24 0 0 0 0 0 0 0 0 0 0 0 203306.4475 0 0 0 773336.8234 0 423192.2726 578962.9518 0 0 0 0 124294.7623 0 0 0 0 0 2119532.691 0 0 0 0 0 2983847.468 0 0 868792.9301 678611.942 1054057.678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 615062.5632 0 0 0 399626.5775 0 0 0 255134.8297 442110.8119 0 742703.6641 0 0 1441596.903 0 0 0 296785.4891 362331.6267 486933.4334 345178.5282 301275.3323 413639.9784 0 510957.744 494550.9033 0 0 375526.6823 555675.111 249184.0586 788084.2585 0 0 0 0 0 0 0 0 0 0 0 0 0 1501759.922 0 0 0 0 0 318668.0054 0 0 978869.0277 0 0 0 0 0 0 0 930401.3025 0 0 0 0 814607.1012 0 63187.46558 320562.0076 644180.96 778262.6929 590090.0529 0 369452.6002 951235.0687 0 764320.4528 681282.608 0 219658.9826 0 0 0 0 0 0 0 0 0 0 0 515052.3648 0 0 0 0 400945.6003 1566952.626 3308210.898 0 0 0 0 0 0 0 0 0 0 0 0 222095.7839 1377751.433 0 0 378077.8399 1035730.872 0 1283695.351 0 648818.3238 0 0 253907.8091 0 0 0 0 0 0 0 0 - - - - - 672.2135 24 4 672.2714_23.9 0 0 0 0 0 0 140954.3505 379999.3787 249927.6592 336776.7017 259203.0591 256422.0371 616887.5169 357527.7466 257342.5827 0 203622.9622 304318.9583 326066.7806 391849.1101 306093.2482 466772.4512 0 469942.4915 0 0 230120.2127 758854.4187 162554.9485 0 327065.1298 398745.3425 0 461902.7812 324381.8208 0 208184.5613 221842.9 470573.0416 164584.6544 590447.5058 361523.239 157185.9729 217427.4775 0 0 0 0 0 0 0 0 0 0 46295.99122 261554.2637 0 424053.5982 689701.4222 186828.8111 409133.7922 737337.198 879992.96 204154.8102 363163.2762 722468.2812 306721.115 316710.4334 480861.9053 284110.6445 314218.7848 1773298.42 0 0 147213.9993 513582.6759 379290.9796 0 342858.8208 496533.5266 406278.2381 23959.49003 595240.2566 339160.235 1817270.816 1051433.104 331602.7144 167754.0171 246556.0436 384894.5484 236044.7113 265360.709 0 0 0 0 0 0 0 0 0 0 51924.34408 236358.1653 147759.5073 68405.55807 186121.9782 1421535.372 520963.6649 144246.6368 544597.7915 242665.8418 1132355.653 1476988.57 1091761.537 927094.3968 343237.8535 447439.4088 658568.1931 235776.1864 0 0 976397.9914 425088.4882 310990.1225 236409.4698 213704.9643 294858.3336 196705.5553 625052.707 151323.4842 783044.3237 620489.5805 276921.9743 168708.3699 124996.1701 62213.36618 475787.2078 384275.6841 443476.4852 0 0 0 0 0 0 0 0 0 0 262790.2047 284415.9504 255620.2537 176763.2196 330814.6453 289681.3705 0 0 342054.8894 300781.4087 221135.5477 334898.7159 0 159029.7408 751450.4188 419955.3357 572919.9631 0 0 419978.028 307808.9927 1006107.541 198394.0981 408276.9144 428548.6872 393520.9872 203483.653 941185.9997 217597.1724 284449.5836 329020.0639 495470.9311 383162.7705 256735.1472 288628.0703 0 0 0 0 0 0 C16540;C18156 7(1)-Hydroxychlorophyllide a;Bacteriochlorophyllide b M+ACN+H;M+ACN+H Multiple NA;NA 672.2714 23.9 4;4 672.3026_23.7 0 0 0 0 0 0 156975.6758 239743.5653 168374.5286 197387.7197 142867.3568 299862.5765 539639.8301 376001.4677 208644.6094 366055.3181 220417.0383 212329.6166 261325.2768 0 96313.46094 0 0 154417.0128 0 0 231799.6667 300390.8038 113847.4055 0 285972.1422 101402.2902 0 0 260388.1127 0 220650.6273 218368.1943 136411.3141 231648.0315 0 0 108669.1343 164267.6884 0 0 0 0 0 0 0 0 0 0 834745.4973 0 0 242468.1268 0 172251.781 213635.4352 1153215.821 824516.0749 0 0 486337.5058 455575.5734 0 1525120.797 0 397609.8632 1826215.749 0 0 0 437188.5047 638051.8539 535217.1281 0 44927.11689 168956.4668 190321.0872 219070.0883 393477.2079 0 0 433739.7579 0 556938.305 0 0 256804.0513 0 0 0 0 0 0 0 0 0 0 104565.5822 292205.9163 1999832.449 130331.7939 296854.724 297605.359 670311.2472 170761.1981 423871.8301 240711.9617 79757.47404 699595.0534 222960.0854 0 166940.9493 442895.6431 242592.0015 230989.8741 0 0 0 219682.3455 190544.0303 142125.7721 121792.3757 122604.1662 460266.2836 690278.2035 117343.4742 278135.2092 423657.4569 1046735.458 92244.71281 103291.1796 376696.7393 268195.9537 478545.2154 406592.7586 0 0 0 0 0 0 0 0 0 0 136111.4685 222291.0193 0 298700.2764 218429.5823 0 0 0 1046724.121 161348.1045 13989.66214 362557.289 0 172580.8817 557681.7069 0 484855.0052 0 0 0 452161.5054 313394.6173 247842.5769 176861.6421 0 720301.4063 496442.7486 470534.2226 0 615372.1477 285978.9867 622887.9342 232914.8336 157175.7503 0 0 0 0 0 0 0 C05769;C05770;C09357;C09458;C09598;C09615;C09659;C16877 Coproporphyrin I;Coproporphyrin III;Berbamine;Gyrocarpine;Oxyacanthine;Pycnamine;Thalmine;Cryptophycin 1;Cryptophycin M+NH4;M+NH4;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+NH4 Multiple InChIKey=VORBHEGMEBOMMB-JRHDEHKPSA-N;InChIKey=JWFCYWSMNRLXLX-UJJXFSCMSA-N;NA;NA;InChIKey=HGNHIFJNOKGSKI-UHFFFAOYNA-N;NA;NA;NA 672.3026 23.7 4;4;4;4;4;4;4;4 672.4621_28.1 0 1118942.139 0 0 0 0 0 365814.3267 1993011.531 0 1519537.039 0 0 0 0 0 0 0 2975873.773 0 0 0 0 2399574.631 0 0 0 2013054.207 0 3552758.472 4671962.055 0 0 580370.426 0 0 0 0 833181.2196 0 0 0 0 0 0 0 0 0 1433823.323 0 0 0 0 0 4261144.972 0 0 0 0 3006685.275 0 0 0 0 0 1116538.863 994334.3809 0 0 0 0 0 0 0 0 0 0 1652828.962 0 0 0 0 0 897934.1955 0 0 0 0 0 0 1168089.353 0 0 0 0 0 0 0 0 1098072.412 587074.5916 0 1924819.153 3034423.647 0 0 0 0 3649350.923 1532458.911 0 0 0 0 0 2995411.086 0 0 0 0 0 427365.429 1488361.618 793960.9062 0 0 0 0 0 0 0 885630.2247 0 0 0 0 0 0 1839834.27 0 555855.1998 0 0 0 0 0 0 1053641.428 0 0 2964648.963 0 438926.4059 0 0 0 0 0 0 0 0 1259226.999 0 695861.4288 1753566.362 0 2017414.934 0 0 2363519.999 0 0 0 0 0 0 1699920.053 0 0 0 0 1560584.647 0 733585.671 0 0 0 0 0 0 0 - - - - - 672.4621 28.1 4 672.4709_25.6 0 0 0 0 0 0 0 1650837.869 6081162.206 0 3720660.417 8271146.564 0 2491894.62 3862065.346 6041391.785 4923948.409 0 6325536.94 2810260.459 0 1788125.207 0 2545069.146 0 0 7032507.424 5817782.504 2625830.889 0 0 0 0 2868909.133 4817676.634 0 2717932.712 1532778.048 1963165.677 7179387.682 2602285.504 0 6803656.668 5577586.101 0 0 0 0 0 0 0 0 0 0 0 5223113.141 983839.8323 0 0 0 0 3807140.674 2408369.489 0 2337260.824 5446801.935 1541776.099 6288190.255 5768956.919 0 8813858.092 6311654.655 0 120778.522 8110537.816 2778218.91 9509866.758 0 0 3580834.059 4370330.569 5013991.904 8603592.375 1837461.879 8163593.418 0 4864664.219 0 3515039.228 1355431.817 3916701.412 0 0 0 0 0 0 0 0 0 0 0 2748748.58 1864277.654 4132387.691 4735907.313 3689165.85 7053646.124 3470301.917 2328391.005 3578989.206 4008118.939 4474331.912 0 8470668.986 4300539.085 3690856.268 9972760.919 2376085.222 7247076.128 0 135205.4868 3159489.496 1760870.857 3006378.468 6521784.787 2489874.892 0 7204698.561 4495205.343 2628548.59 4670233.01 0 4551206.708 0 4359789.39 3546617.38 5649486.033 4038771.265 9677473.681 0 0 0 0 0 0 0 0 1020656.327 949287.3917 3951512.149 7655103.433 2025281.776 3881130.195 7497047.073 0 0 3113359.464 0 5119199.713 0 2305209.12 0 3083651.086 3683637.339 5985340.068 0 0 1426302.859 2480931.106 5005940.634 7076153.848 3966393.399 0 0 10908450.35 2024495.031 15365126.46 0 7773105.703 0 4166561.44 4111261.131 2477189.729 0 851539.3061 0 0 0 0 837614.8994 - - - - - 672.4709 25.6 4 672.5154_55.2 0 3079885.272 3968562.892 4850827.853 7238955.915 10226092.02 9176967.772 7274628.248 7777168.605 9603187.176 8441201.904 7854812.336 7941737.996 6700259.75 7117793.137 8748919.297 8273294.154 6581062.95 7538070.294 6926388.559 6332112.592 9525905.556 5243990.883 7170991.94 8794814.053 0 5446972.409 7410311.155 8764793.288 7991254.021 7661538.178 8190556.407 4492688.829 9308234.917 7330141.25 0 6262561.944 7794355.122 5495047.433 7248678.33 8225540.895 8515124.992 8724193.279 9344207.85 9409679.713 10031585.86 4675486.093 0 2580365.311 1887745.527 4676608.837 3876569.529 5384159.226 6357195.851 8110492.774 8587605.241 8130304.5 7601147.321 8366924.001 8906775.607 8688945.551 8062956.985 10890271.76 8972039.826 0 6072815.22 6674074.853 6702729.595 7965902.088 8065726.512 5652172.636 9338506.768 4670762.26 7771391.337 7750178.883 8681973.838 7807330.81 6045606.222 7472389.423 7440428.365 9067115.592 8187198.371 7849383.029 8799832.382 7542516.149 8652154.439 8322894.744 7242975.352 5861416.686 9201385.064 7059843.69 6961598.487 9768671.27 9673981.804 2884002.003 1988435.461 0 3230457.219 3624791.901 3340107.703 0 4410150.038 8467842.879 6949351.276 6923406.009 6861930.907 7617725.199 10070464.95 8217122.34 6305459.893 7528199.911 5823891.471 9671489.893 7616351.292 6207132.508 7252029.494 7024161.17 7438915.356 7242398.048 7744546.522 4256587.407 0 6908902.093 7270386.2 8519906.826 7842056.542 7375223.604 10282385.31 9661247.979 8341049.401 8684363.255 6572754.548 8241356.921 6637808.928 9182105.57 16660729.87 6519152.093 7459427.03 7865559.582 7831511.507 7922511.155 8428738.701 3924717.018 3807171.857 3741215.873 4366330.097 5016685.144 4643114.275 5194371.744 0 7434337.061 6532730.116 5961001.51 5729119.781 7126151.741 7408877.329 8632410.95 4623977.538 6634029.121 6678302.809 9670104.952 9763546.99 8689331.136 7422416.82 7938531.383 7814059.351 7133507.227 5405688.024 0 8393798.423 8402100.36 6586137.003 5921226.137 7371472.92 9459270.934 9261042.685 8512560.439 6474991.396 9994601.784 7723155.522 7822958.229 7392691.951 8310493.184 7516904.842 14799300.1 6879806.979 7936489.564 5229061.789 4747617.289 5222316.482 7742388.991 - - - - - 672.5154 55.2 4 672.5397_53.6 0 637259.5217 0 0 0 6599698.461 0 0 0 0 0 0 0 3139595.798 0 0 0 0 0 0 0 0 0 0 7248014.592 9538548.655 3003586.241 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1682305.861 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3556479.026 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8900066.316 0 0 1790380.167 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7290757.52 0 0 0 2060812.52 0 2157767.704 0 0 0 0 3476421.619 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8196595.331 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 672.5397 53.6 4 672.5602_55.6 6434350.466 3370226.701 3545377.004 3572271.253 5186069.437 5080868.873 4935747.802 5121204.581 5050944.527 5303253.194 6725134.636 7056172.776 5100415.614 5213482.085 4891207.765 5532610.572 6775643.725 4893039.036 5732352.473 5166798.05 4761313.611 9007104.979 4051541.818 6768536.367 5054428.162 4947950.409 6304698.874 7702474.083 5385225.669 9827284.223 5261478.751 5238571.103 4990743.565 9790906.183 6873178.267 6869058.329 7512977.416 5412569.598 4948062.046 5218467.627 5407554.157 5498912.288 7499621.795 5608785.91 5183781.253 5334777.582 3503103.452 3389181.021 3322893.102 2616787.335 2986541.604 2991314.801 4283884.323 4238762.606 6046725.287 7270120.761 5287557.286 7490875.99 7787912.837 5441248.668 5786560.214 5897087.739 6712984.774 6792003.302 5376327.988 6179682.152 6565593.804 5183333.643 7100685.291 6939599.358 7605309.868 7353946.84 3730278.177 3815567.967 5589601.912 6142539.359 7892733 4960131.608 5463892.116 5555718.635 5619080.175 5875509.628 7257961.689 7780340.614 6047730.243 5762275.035 5543257.312 5439781.14 5314580.416 5995291.359 7194648.384 5501680.704 4948930.298 5118096.484 2570825.841 2608664.052 2357528.666 1289557.844 2110704.666 2026041.358 3507234.612 3281119.07 6504975.063 6000906.204 5795469.289 6216912.246 6343451.503 7062574.384 7581774.498 4919016.717 6652756.406 5528649.941 7368828.486 6296066.022 5796826.482 6043912.301 6200923.574 6532441.964 6340888.017 6564094.43 3264399.886 3281118.609 6153207.217 6190752.238 6025153.866 6077175.309 6349627.402 9237736.985 7132537.455 5966705.943 6365951.103 5592743.53 6465701.825 5762624.837 6592005.73 5996802.32 6017081.772 9076600.139 6546643.349 6213305.831 5207204.133 5142868.731 2093946.718 2068705.503 1636860.011 1796352.849 2653848.925 2718553.079 3506245.674 3710258.542 6779982.271 5365155.489 5119688.178 5481423.307 6131180.758 6300387.95 6571718.181 9279684.529 5454835.947 5987443.669 7163736.891 7405640.193 6262853.533 6128287.702 6668338.807 6124315.045 6246532.435 3472205.089 3555764.814 7006746.773 6565907.678 6024744.879 4438817.859 5898440.583 6895795.229 6877863.074 6325563.657 7870506.501 7696520.482 5638105.762 5937068.294 5968080.605 6653892.354 8623827.741 6469991.381 4990950.821 4859694.824 2457064.203 2619269.181 1880191.14 4950881.931 - - - - - 672.5602 55.6 4 672.635_23.9 0 0 0 0 0 0 205862.7341 1037115.883 0 0 0 0 803522.5424 800059.1799 1123653.801 630339.2458 0 768452.1252 1012011.719 1345232.99 932648.9475 462844.6754 0 778073.876 0 0 507819.0831 0 546215.5356 0 0 1403230.88 0 0 0 0 0 285904.3984 0 697920.0111 484072.2304 0 0 0 0 0 0 0 0 0 0 0 0 0 1028325.243 1258580.191 0 802968.9393 0 0 0 761337.9084 732477.5746 339290.8892 765949.1617 1117691.053 479832.8422 758181.3352 0 72129.37084 1048196.812 957824.1886 0 0 228385.8871 547988.2105 751433.5574 568674.92 0 464177.6007 0 281101.3206 964366.1132 994130.9248 788142.5464 0 704009.0945 0 614526.0595 779660.2605 498987.588 0 0 0 0 0 0 0 0 0 0 0 448357.3213 370006.1105 349864.809 0 1185188.541 893028.9316 0 0 569809.2082 302431.9368 707729.6477 1088446.38 810990.4111 0 425285.101 1293191.308 1166947.796 0 0 0 601786.6472 689166.268 431832.8249 1552382.2 574858.5195 0 570075.3244 770149.3281 366102.6892 329699.9422 1399409.238 963231.8892 838679.1446 533258.555 323320.0497 572082.4041 0 826164.7843 0 0 0 0 0 0 0 0 0 0 597233.1669 528139.7597 364763.0785 387360.8124 703386.8318 853458.136 0 0 431901.2621 871367.6533 728414.1082 452883.3107 0 642538.4511 667501.5709 877981.7315 614754.7698 0 0 932075.8209 637283.1731 1897953.451 653386.6051 602367.3752 530582.7545 0 559125.5789 1120930.039 0 914638.4236 596510.2412 974414.2511 652815.6632 630308.8609 0 0 0 0 0 0 0 - - - - - 672.635 23.9 4 672.67_23.6 0 2454252.348 0 0 0 0 0 0 488976.1017 0 0 0 15971.7868 0 0 0 0 0 0 1076274.328 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 48325.14718 103932.9065 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378668.388 0 0 0 295909.1245 504385.7562 0 2436581.409 0 0 0 0 0 0 0 0 0 202335.7959 0 545426.0543 0 353345.3344 0 130782.3563 0 0 569389.6766 364764.481 0 0 0 0 107598.82 161608.9047 86769.26734 0 0 0 0 0 0 0 0 0 0 0 269332.4444 0 0 0 0 0 0 105218.0796 0 0 0 0 243500.395 0 0 0 0 0 0 44184.80505 450710.7287 305575.1039 0 0 0 0 0 45573.38409 0 0 973271.8413 286175.0621 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305961.7912 0 0 0 0 0 0 0 0 0 308162.4818 0 299278.6985 0 421554.475 0 0 0 0 519138.1892 166979.2638 168727.9272 0 0 430544.3247 250760.3058 0 198358.3415 0 202181.2606 0 0 0 0 0 0 0 0 0 - - - - - 672.67 23.6 4 672.7114_58.8 1786083.228 0 0 1462259.952 4663199.701 4745340.405 4601829.943 4849327.454 4460317.136 7734683.686 7771663.682 6064385.699 5078382.585 7142913.594 3978114.882 6184146.254 4041292.714 3536903.173 5038184.143 5858317.323 7121366.542 7704614.217 3374162.036 4294700.909 0 2629118.974 3265763.18 11580393.24 5008960.619 7437172.148 6286247.897 4709020.453 0 3984706.943 5398857.767 9653907.713 7800598.199 4753944.09 4143960.69 3314955.644 3019745.498 2701559.265 7952710.314 5418799.786 4823001.622 6022452.07 1330929.705 1392129.436 1734791.397 16156551.04 0 0 2860946.328 3168949.548 5083222.23 4903612.64 4528725.806 5264322.622 4521339.524 9567602.722 5481048.194 3906835.739 4832654.888 6735994.788 4243864.915 2760046.532 5979785.808 5196589.298 5323469.774 5377675.128 3640764.994 3675274.612 2527855.148 1843013.029 4551078.707 5936700.856 3593077.586 5402584.949 5563539.52 3862018.855 4565708.355 5078559.152 10217631.44 6221774.429 4088823.095 9437494.769 4505070.738 4893015.815 4570015.157 6621074.264 4126325.156 4664906.36 2156056.938 3689289.752 0 0 0 0 0 0 2473071.018 2269123.906 8118080.676 4139350.807 3480235.324 4013046.553 5269060.235 7558377.379 7313322.785 0 795858.128 6229073.619 5086215.95 6395133.369 6510913.914 4926179.49 4492573.134 4531650.894 5199752.1 6439829.87 2558558.413 1827537.969 4992680.193 2994990.609 3946798.888 5910138.397 4038246.412 4927483.426 4811851.68 6435566.989 5548842.134 6036507.363 5315475.683 5696487.914 9015125.802 4888368.853 7340334.203 7235467.189 10274301.87 3346535.645 2711638.097 2442916.205 0 784938.7836 0 0 866500.5652 1244718.399 2313396.191 2608629.124 6075918.557 3765680.376 4388387.658 5473016.671 5974416.369 5491390.528 3235131.549 4013687.791 6446491.686 5288073.463 5934458.763 9845715.292 4480032.345 3917856.87 6483237.095 3015129.509 4198770.739 2742284.641 3190797.699 4300976.244 7815667.14 4864819.386 3140264.057 6620576.607 8173366.807 9184770.648 4542404.305 5903262.867 9284404.551 6351932.269 8475762.501 6273332.836 4716970.71 6446486.612 6454086.582 0 4079488.707 858039.3207 818861.3585 0 2433592.074 - - - - - 672.7114 58.8 4 672.7419_57.8 0 0 0 0 2009749.251 1475608.273 1671484.327 1077687.335 556856.8827 1251477.904 1916124.179 0 0 869417.6499 1339418.272 819760.5791 1400691.371 874222.6884 969090.8728 608263.6562 740982.4949 0 1357358.983 1870348.318 0 0 185258.5128 0 0 853082.9841 1155171.083 1190692.652 0 0 924355.2819 0 1019788.856 2946064.04 768774.1246 1500751.79 2217979.01 0 0 1436210.501 917392.9316 0 0 0 0 0 0 5964026.865 1186441.038 751457.8655 1047032.909 797623.253 1114578.167 776969.1198 1164209.524 0 1156571.955 994505.7166 1621495.052 2124308.395 988762.4594 687962.6314 0 0 0 0 910756.6496 1406366.134 1369414.15 1520616.907 1433566.291 1174619.496 1147710.594 430631.2683 1248826.011 0 1343804.831 845141.5873 3985743.201 0 1650313.578 0 737471.1758 1244555.42 827304.4049 1464230.56 1203622.396 1105774.345 2711542.406 2389286.762 6509785.25 0 0 0 0 0 680480.6503 2141776.939 507661.2446 1194794.641 554549.894 1005287.914 756618.1181 1338405.713 4171943.055 0 2832265.834 0 2389403.685 506942.0777 768038.1126 883748.7127 1290125.84 1475729.045 1404881.539 699798.4146 662636.1843 1584625.594 963539.4304 2668347.314 1999512.924 1541915.216 1003634.64 2527645.666 2846697.202 0 1602025.273 765175.983 1507301.353 0 2323996.305 1104280.092 814882.0441 2439287.514 1327586.926 1403888.176 2330110.511 795060.9733 0 0 0 0 4191152.328 0 1342689.667 365688.5078 1957949.803 1112118.1 378998.0342 748266.1717 2617660.174 911223.4288 1771033.951 0 1775031 818028.8049 3753494.069 423259.9302 1091965.969 2019824.607 1321780.185 952248.6208 1506594.361 666493.6828 900270.7718 2583568.888 1467707.265 0 1217541.603 254704.36 1549214.581 2288761.157 605481.5007 1211267.76 4766144.373 1186617.671 2204737.069 1054009.347 1084773.127 1111041.942 1710564.837 0 385688.9687 0 0 0 0 C03832 353-Triiodothyropyruvate;3-4-(4-Hydroxy-3-iodophenoxy)-35-diiodophenyl-2-oxopropanoate M+Na Unique NA 672.7419 57.8 4 672.7671_60.1 0 2622146.547 0 5099009.372 0 0 1127224.673 0 740459.2605 304254.4902 0 966243.282 0 936767.399 0 1162483.559 0 0 580499.0231 0 616149.7564 0 859326.9142 0 0 0 438463.0648 0 0 0 0 922418.5973 0 0 839205.2485 245595.7168 633961.3548 0 1351373.789 0 1136847.918 0 865193.4483 682845.1445 1360348.948 606916.0544 0 0 2766506.975 2643466.273 0 0 1061259.769 1208500.783 1919684.824 1294562.522 504279.4865 629852.559 434573.3589 327025.1013 1123703.716 557526.6684 0 769372.8456 1336443.306 0 778939.8929 646129.2995 360570.6321 1339314.751 0 1599191.286 1165574.715 0 720280.7652 1051901.739 1634997.258 476122.025 216079.9196 1144577.274 918769.2043 1129779.312 0 351036.8555 0 0 0 1554428.097 723097.8031 1426618.069 1216807.463 0 0 0 0 0 0 154196.2909 0 0 902629.2908 0 1248014.051 0 1931794.791 1108007.729 1352827.14 0 0 0 0 0 0 709103.9604 0 0 0 761023.4674 0 0 289543.1932 0 519491.9094 0 0 0 861563.93 0 0 0 0 0 0 0 0 0 0 0 2036006.875 0 0 0 0 0 0 0 0 0 0 392035.1121 0 271084.851 580057.8546 0 0 1674820.302 0 0 2100403.051 364751.0868 0 895063.9029 2030290.258 0 0 0 0 401435.2743 0 0 0 0 0 0 1693544.19 1391273.442 0 0 0 2349502.668 1908696.524 0 2569483.778 767452.9837 1085564.601 0 867820.1759 0 0 2219029.79 0 - - - - - 672.7671 60.1 4 672.7756_67 4810130.05 2964856.806 8427254.812 4051359.695 6890149.546 2602415.631 3025377.301 3100872.574 3114641.146 3288323.451 3220028.357 3517003.896 3331148.095 3474687.423 3495244.46 3389000.568 2909965.021 3141319.58 3717310.061 4156610.345 2601234.554 4316821.06 3145739.29 3641593.447 7639399.195 2859019.045 2999364.159 2975927.405 3977144.239 3900779.848 3632301.444 3576290.77 3058872.628 3626234.367 4043427.974 3248855.473 3115790.494 3495228.215 2954216.705 3365778.048 3584639.79 3870743.987 3411232.638 3910807.2 2576988.84 2546209 2223819.869 2174815.448 2316333.771 0 852931.6642 0 2155116.299 2105789.851 4762007.645 6408868.664 3544357.864 4370262.958 3876538.39 3375509.296 4376767.028 4045655.59 5176421.344 2947500.226 4259103.072 3658130.361 3430730.321 4097748.012 4014094.005 3349128.408 4313317.343 4443494.226 1963817.385 2109366.669 3768323.071 4502956.97 4433725.011 3285539.707 3656539.345 5122088.835 4537603.128 4990827.529 4480633.767 4047448.452 6538581.5 2863863.534 4176542.889 4045440.388 3807882.778 3682684.252 3809538.602 3363536.108 2487322.55 2172718.399 0 4525232.186 1718467.456 637048.5038 945058.1728 4209854.089 2237549.477 2284883.189 4308161.347 4098924.6 3629701.948 3986999.672 5780640.083 6303065.681 4328838.437 3220954.845 3590705.045 2902853.079 4094007.721 3168090.894 4391837.916 3677243.847 3494466.22 3610587.644 4747835.846 3857916.85 2244402.777 2086212.304 4777046.556 3443739.81 3631237.159 5634684.765 4026034.49 4767582.296 4704279.497 2910127.579 3922419.484 3215086.128 4578704.843 3136129.971 3395392.046 4828051.469 3789212.55 3103046.421 4817899.224 4152228.537 2929703.067 2210004.612 3470585.489 654797.6977 422772.8604 72722.25034 1133102.743 2262645.039 2532438.131 2831960.806 4685744.156 4359372.039 3491422.253 4297854.913 4933086.173 3947335.618 3697778.965 5668462.21 4242068.6 4096879.372 5301091.492 3664145.473 4290600.123 7137248.315 4285613.87 2966392.721 3298735.334 2200799.832 1885746.682 3553093.178 4548028.558 3537556.234 3666807.85 3171095.015 4732953.294 3825698.854 4547862.542 3404766.161 3128735.939 3924921.914 3360691.937 3660298.699 4173257.157 4853171.009 4426657.709 2537912.733 2713924.666 1409456.014 1129764.08 457636.4871 2411840.23 - - - - - 672.7756 67 4 672.8016_24.1 0 0 724048.2131 0 0 0 309903.7652 391768.3601 0 0 0 0 734490.0548 628779.2432 1016018.244 531315.3299 584780.3417 791252.9076 0 0 0 0 0 0 0 0 0 0 0 0 1434235.915 0 0 580828.8595 479715.2408 0 0 0 478205.939 582645.7816 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393888.7539 223879.7006 0 0 0 0 0 0 403703.7428 0 0 1119127.937 0 0 0 377753.2976 851720.7734 870447.5048 0 0 405490.0864 509605.0506 925467.2011 0 0 0 714260.902 0 0 613301.5684 651711.0829 0 813150.0641 0 0 297514.2647 444544.7274 664873.6423 0 0 0 0 0 0 0 0 0 0 434120.6094 623921.4631 0 315620.6721 783708.5844 0 1608487.391 0 393321.0913 0 660825.4631 0 0 627639.5775 375493.7803 0 626453.143 0 0 0 818653.2051 0 0 0 0 0 0 762832.6828 0 295353.0942 695816.5651 0 0 0 0 0 0 957051.7752 0 0 0 0 0 0 0 0 0 0 670541.0334 0 326968.3717 0 0 0 0 0 0 0 381982.6162 0 0 0 566327.2489 742000.1271 464618.1397 0 0 0 0 1485218.904 841027.3309 501031.0642 0 0 0 838135.356 0 538153.9507 0 907639.7082 1067776.301 0 0 0 0 0 0 0 0 C06453 Methylcobalamin;Methylcob(III)alamin M+2H Unique InChIKey=HWZSKGKPYZYQIE-UHFFFAOYSA-L 672.8016 24.1 4 672.8399_64.7 211488.3738 1362367.336 763646.7478 463528.6581 0 0 0 0 0 0 0 0 0 0 1615505.012 0 0 0 934979.7421 0 0 0 0 0 0 0 445287.3493 1143272.406 0 0 0 0 0 0 0 0 0 0 1393502.835 0 256522.2718 0 0 0 0 0 0 1417313.286 885299.1266 1250337.02 317223.8706 1276743.254 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1208947.544 0 0 0 0 0 0 0 0 0 0 0 0 0 672770.1602 1432065.753 2830576.509 700621.716 1363801.643 1125107.244 0 0 0 0 0 0 0 0 0 0 5658671.959 0 0 0 2343350.18 0 0 0 0 2070012.806 0 0 0 0 0 0 865326.5589 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1464317.563 0 661684.7966 782813.3145 4216153.483 0 568469.6209 0 0 0 722296.3349 828859.3559 0 393870.1799 0 2836508.528 833907.8587 0 0 0 0 0 0 0 1522585.957 0 0 1689280.193 0 0 0 0 0 0 0 0 465986.2023 0 0 0 0 0 0 0 0 736148.6409 591666.878 0 651935.1064 - - - - - 672.8399 64.7 4 672.8547_11.6 0 0 0 0 0 59668.88543 0 0 0 0 0 0 0 98862.32934 0 0 74675.69973 0 0 0 85560.34313 0 0 80418.35574 0 0 0 40230.76493 0 0 0 0 0 0 0 0 148783.4654 269138.3141 0 0 0 98542.92619 238136.7726 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11379.1108 15477.79652 312972.559 885047.3737 0 0 0 0 0 24182.40864 417028.4146 0 13108.78637 0 42851.24277 0 324641.5474 0 0 565035.6924 0 40937.20182 0 51494.14815 0 0 0 0 32433.56118 0 0 0 0 0 230985.3729 18253.15431 11406.82223 22860.31286 16788.21607 0 0 32841.05849 0 57869.72155 0 17624.31991 0 0 60084.69411 45396.08275 0 0 0 59410.77568 0 376253.1455 0 0 6146.042819 0 23273.87589 30195.73836 0 0 0 0 789470.5351 0 194975.5281 8526.12833 471578.3514 11260.44551 0 0 0 0 0 0 0 0 0 52685.70364 44411.10555 62329.6992 56569.35923 37379.42971 191030.8852 0 0 0 0 59203.85543 0 39273.43947 45220.89348 0 0 0 0 37429.21128 0 77009.14115 0 0 188415.1004 0 31738.28829 0 990841.4784 72421.38241 126953.8021 334600.7062 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 672.8547 11.6 4 672.8553_67.1 0 0 0 0 0 0 0 0 0 0 0 0 774769.9584 174636.9456 0 0 121307.6566 0 0 0 524112.7297 0 0 316969.98 0 0 0 772259.5077 0 0 0 0 0 0 0 0 472745.2002 137995.3892 0 0 0 0 707337.5487 0 0 0 0 0 0 0 1170604.607 0 0 0 0 676483.2276 0 0 0 0 0 0 0 0 0 0 0 330277.4334 500639.6802 0 1094624.067 0 0 0 744643.0764 0 0 579851.8309 275085.292 265924.4753 363350.6188 0 0 0 0 237056.451 0 0 310054.7467 0 0 0 0 0 0 0 0 0 1994251.376 0 0 0 0 821035.4434 392300.0995 0 0 0 290763.0793 0 112087.3383 1856173.784 0 0 0 257685.609 282512.2743 0 0 0 0 0 0 0 428274.7519 319932.5826 400227.2503 186089.9441 486592.4988 787655.261 0 0 0 0 598045.7158 305117.6239 519851.7867 0 477262.2114 0 0 0 0 0 0 0 0 0 0 204471.27 303411.3752 0 297452.7683 0 0 0 0 0 0 0 410765.5317 637265.6707 0 0 0 0 257683.7985 0 0 0 0 395141.6122 0 357102.0691 0 0 0 601076.4804 285005.0801 0 0 0 0 0 653294.677 0 0 0 0 0 0 - - - - - 672.8553 67.1 4 672.8669_23.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316956.4787 0 0 0 0 0 0 0 0 0 338839.8702 0 0 0 222570.0019 1449289.137 0 0 0 0 0 0 0 0 0 0 0 0 0 320743.45 0 0 0 626359.1434 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304662.4041 0 1041001.261 0 1187487.221 410148.7742 0 0 0 226301.8468 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 431886.5517 1654776.952 1800356.944 0 0 0 0 0 0 0 841006.0447 0 0 432461.6469 0 0 0 0 0 0 0 0 240142.2592 0 0 170928.9781 0 0 179072.0026 0 0 658655.693 744836.2378 0 0 455520.605 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224961.2069 0 0 0 0 0 0 0 337941.2023 0 0 112693.4357 0 0 791135.7222 0 0 0 0 0 0 0 0 564016.1447 267949.4573 3563506.949 0 0 0 151024.9713 0 0 0 0 0 0 0 0 0 - - - - - 672.8669 23.9 4 672.8874_61 0 0 1143540.259 2659371.233 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1924649.354 1817147.831 1550494.933 1703767.412 1298302.67 1186030.559 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1714756.077 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1543952.281 1722075.755 1539201.671 1142082.339 1138291.876 1727125.918 0 0 0 3025649.34 277279.4948 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1129802.848 1563526.593 1384891.162 1377829.432 1311748.229 1611397.53 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2033463.777 0 0 4090011.22 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365046.7716 0 0 0 0 0 1188369.792 1304872.59 1275315.584 0 - - - - - 672.8874 61 4 672.8957_23.4 0 0 0 0 0 0 0 0 0 0 0 0 2258364.54 0 0 0 293013.5318 0 0 0 0 0 0 0 0 0 0 0 0 0 1344679.263 0 0 0 0 0 43687.0477 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295194.7758 0 0 0 0 0 0 0 0 0 805120.2117 0 402045.7598 225224.195 0 290741.5359 443579.4096 0 0 0 0 311630.412 0 1419457.856 0 0 0 0 0 0 0 656161.8808 0 575628.2979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222291.6318 84947.88195 0 0 0 786506.3987 0 408082.6364 0 160194.7837 0 0 260024.6261 247668.5602 0 0 864018.4536 0 0 0 249262.4572 0 0 181128.61 166868.0498 0 0 184757.269 865590.101 0 129050.0046 610930.6534 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 609528.5748 0 0 0 0 235110.2096 0 1305831.129 0 0 0 0 406486.8396 0 0 0 0 0 1220905.891 0 913559.4181 0 0 0 0 0 0 0 0 0 0 0 - - - - - 672.8957 23.4 4 672.908_67.5 1836054.671 0 0 0 1219006.193 1392519.76 3775832.776 3523479.623 3736718.449 6415366.07 7411961.276 7512895.936 3504600.236 5372502.047 2817809.143 3913712.746 2501241.936 2441261.567 6281568.761 5504631.42 6767008.617 3184838.846 1252805.994 3324056.365 0 1995275.76 1927528.135 7733161.232 5699015.196 4353313.52 4322834.59 3619093.089 1876121.152 2000115.209 4556540.394 5803396.414 6029886.383 3224565.272 4232020.567 4925924.477 2485740.095 0 5466970.328 4864721.911 3253749.659 2849281.401 0 0 0 0 0 0 0 0 4180415.454 3972198.921 4384100.226 3512106.981 3811353.855 7970966.885 2966604.603 3048138.465 2390031 4293475.016 4340846.854 1871438.714 6918533.113 4045666.878 6791480.926 4298060.572 4431032.059 3228767.089 0 0 5341993.999 6902442.856 3134366.957 5686797.04 5714599.387 5027213.367 4083534.818 4782036.36 4246279.773 4456247.053 4125698.934 6453632.646 5502108.195 2041559.143 4204854.688 4457663.159 2564527.37 3250830.812 332168.3751 1202804.503 0 0 0 0 0 0 408729.5754 791773.2148 8631484.913 4023223.531 4143698.622 3736204.175 5350131.157 4067191.729 5353582.117 1785500.388 0 4769975.461 3941046.345 4781476.758 3633851.129 3961854.24 3965560.237 3892426.801 4706525.621 5768480.448 403439.5854 408095.7379 5077904.246 2097574.952 2711766.221 6744147.157 4558909.967 989325.6531 8016696.455 3814721.024 5243427.162 4914697.091 7136294.325 3217175.95 5964237.413 4226631.306 5586870.375 3219436.738 5197085.528 1017573.178 485930.686 1947132.563 0 0 0 0 0 0 1485052.629 1050277.588 6999196.059 4348973.171 2891021.403 3238258.126 5087036.153 3516902.004 0 0 4477011.492 7169960.359 3317967.565 5274578.179 3440677.1 1145752.73 2336076.079 3378022.911 5229405.229 1169261.501 1069875.495 1786227.988 2765884.987 5031880.199 651754.2311 6450172.366 4877192.838 3676928.368 3121367.385 4210353.553 4094943.731 5464020.303 6399750.311 5590357.73 3427418.981 8536894.724 3532613.905 2690413.311 3377277.514 0 0 0 2510006.867 - - - - - 672.908 67.5 4 672.9657_24.7 0 0 0 0 0 0 388672.3403 775854.9007 965809.0841 493285.1076 464808.9519 305624.032 884011.7587 516431.1062 721271.0547 497030.9103 618688.8338 499627.1816 1205367.543 839024.0147 299277.8437 0 0 886089.0789 0 0 259910.7526 1163184.712 376222.6028 17714046.49 921299.7972 0 0 401451.3351 720738.6778 11322020.9 360612.3848 167459.7174 0 725581.283 560343.1608 369048.5613 0 0 0 0 0 0 0 0 0 0 0 0 1864084.639 0 0 840692.2777 2346208.351 0 0 0 0 0 1362948.733 3500614.702 1981033.057 893673.0477 2071482.151 0 6765716.707 1229223.472 0 0 0 0 795356.4564 554003.9308 293871.6239 0 2450947.414 525099.1082 4068787.085 0 2658322.117 3745989.749 2832428.562 0 1350847.879 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 824810.3833 2831320.158 6171855.954 5726388.844 1319953.78 0 1701520.025 2270664.218 0 2384901.106 1205817.541 609174.1827 1654252.163 2952927.775 1417994.024 0 0 1050440.023 2095973.844 1922150.347 0 1174462.558 1714545.91 1659455.375 1331690.064 1108516.902 1973294.156 1578109.173 3703088.274 0 0 0 856323.806 0 2161838.982 0 0 0 0 0 0 0 0 0 0 937151.8 358145.1385 324009.9297 320497.2383 573406.3385 0 11553534.42 18033379.07 902739.5416 703135.4992 634992.0397 510771.374 0 390943.2939 991525.399 916567.2356 783390.1018 0 0 794190.6296 666727.4372 1470960.547 727759.8653 891967.3797 0 1587124.742 923910.7022 1136587.575 908258.6394 820660.7079 902008.9128 1454404.217 596730.2791 287521.0386 0 0 0 0 0 0 0 C10973;C10975 Thiadiazolidinone;5-(4-Bromophenylimino)-34-tetramethylene-134-thiadiazolidin-2-one;Triazolidinonethione;4-Bromophenyl-12-tetramethylene-124-triazolidin-3-one-5-thione 2M+Na;2M+Na Multiple NA;NA 672.9657 24.7 4;4 673.0402_23.2 0 0 0 0 0 0 0 193220.8561 0 122561.0369 1003515.629 4078.854732 266909.0307 202527.5567 144536.6534 214405.6944 400231.4106 125718.9498 315630.0642 228133.1699 220832.2293 253234.4182 0 370974.3522 0 0 151868.7917 321055.0189 0 0 151172.0403 482300.5336 0 0 0 390680.327 151872.6914 39446.7867 106008.6419 154236.5765 191509.9588 0 0 0 0 0 0 0 0 0 0 0 0 0 233854.4165 77551.5236 21572.10319 65806.66491 0 135286.5968 115281.9925 0 282826.9108 0 166124.503 310518.9869 209977.2951 98534.6884 146371.7723 117320.7365 245931.5533 130649.3222 0 378209.4596 507186.8178 83123.50165 152430.7464 133247.8528 71651.83588 110372.4388 267813.7878 102227.818 134723.1554 84402.36123 163715.7151 273822.8136 166970.2741 95776.56688 225817.0019 106204.1911 64342.6311 235292.867 0 0 0 0 0 0 0 0 873879.2203 454364.2926 184379.5289 109798.9861 81456.90411 57516.05273 221226.6059 230000.3553 390995.3195 124577.479 80324.46278 73249.04146 231631.5783 140358.543 298524.7409 187367.211 100271.8893 405127.6331 106412.6793 98429.50211 119221.5857 843188.1239 177839.2796 248284.0079 114168.8341 90758.14689 113557.5428 281888.3364 260493.4749 249907.886 70990.50207 117691.6882 236378.0165 196314.3989 111414.5178 136312.202 31595.43216 116409.0114 108375.7557 276237.147 0 0 0 0 0 0 0 0 0 0 137041.551 97751.79978 120645.4367 104665.3355 176719.9916 142334.572 0 0 214704.5034 974666.926 345411.4649 104933.0192 0 149649.8585 1621354.105 108101.6856 309552.8091 32252.46667 0 60953.924 79430.25445 238865.8471 225869.6009 88768.25684 128626.4043 125736.9818 165807.5647 200321.1963 57894.25281 167963.7472 133448.9146 202276.2031 211511.2155 116408.1374 36950.36809 0 0 0 0 0 0 C13667 23-Dioxo-6-nitro-7-sulfamoylbenzofquinoxaline;NBQX 2M+H Unique NA 673.0402 23.2 4 673.1335_23.8 0 0 0 0 0 0 0 312092.0822 0 376092.2752 384304.4688 0 678827.1318 421281.4649 424474.2477 429690.176 313896.0054 304252.4412 359651.4633 442848.0622 283129.023 0 0 425754.2206 0 0 310946.2127 401157.2526 334175.0937 0 504448.9822 407599.5319 0 380130.644 0 0 0 0 377652.6287 315328.1491 0 351790.2769 431480.8628 329251.9127 0 0 0 0 0 0 0 0 0 0 337349.5786 676872.6212 0 219732.6734 155173.2126 434567.6976 291388.1311 318709.9872 553372.4138 0 240217.4508 730940.2247 529386.2558 153662.2264 1050663.584 0 666997.1908 509547.199 0 0 136279.7427 502671.692 480041.2323 402096.1409 660218.6994 370017.6864 338996.9536 0 1453448.346 0 295956.6831 0 0 0 749046.5454 0 546725.5864 404206.5449 0 0 0 0 0 0 0 0 0 0 0 585205.6474 537911.8454 184900.2851 380520.7878 782974.2496 909285.484 552980.4203 535746.3121 234559.8607 301978.0543 525315.3904 365886.8138 373440.6521 334919.0655 392936.1798 493448.8025 258492.3033 0 0 0 591390.6794 0 230396.6572 679888.8887 347160.368 463074.3032 638432.4378 476997.7232 287441.9589 657616.3977 0 426773.2909 338372.4622 98177.58901 348419.092 313839.797 347498.3357 0 0 0 0 0 0 0 0 0 0 252107.5308 205389.1623 187595.5195 508413.5577 409485.5935 249337.8536 0 0 366133.7748 619540.8413 621644.0502 657427.3838 0 259082.6822 551115.1864 420775.685 0 0 0 627688.2692 634076.6926 473766.6411 575383.1267 518752.8997 279522.1454 1176051.807 317693.4409 0 722551.3664 287523.5401 742521.1168 826487.1618 251098.7455 0 0 0 0 0 0 0 0 C00796;C05622;C12376 Dicumarol;Dicoumarol;Malonylapiin;Apigenin 7-O-beta-D-apiosyl-(1-2)-(6-malonyl-beta-D-glucoside);Tetracenomycin D1 2M+H;M+Na;2M+H Multiple InChIKey=DOBMPNYZJYQDGZ-UHFFFAOYSA-N;NA;NA 673.1335 23.8 4;4;4 673.1814_23.8 0 0 0 0 0 0 0 109152.6896 0 0 220057.71 0 0 384318.199 630570.0483 674649.7569 172610.6937 229310.4078 1363736.955 0 205974.9798 1839565.552 0 800933.285 0 0 306117.8407 457561.58 0 0 611409.1104 0 0 71121.84854 0 0 0 0 68291.91411 0 0 0 0 461067.4659 0 0 0 0 0 0 0 0 0 0 0 303871.9694 0 0 224692.4477 0 246573.3461 959406.2974 357234.8591 167281.9095 0 692492.7432 274653.5599 932499.8427 219943.8136 177791.6376 1214370.903 245132.7776 0 0 249847.7024 265459.8442 587854.9199 546696.4952 225143.3101 0 0 0 0 0 307361.8969 2316527.131 1296808.432 247292.3662 1494022.71 0 2002441.238 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1118540.857 223483.3532 339292.6767 0 324850.3091 434368.2359 355356.9189 1244744.865 146441.5463 953550.4441 504217.5103 106617.1158 0 708405.2094 0 0 0 0 0 0 0 0 190833.6276 0 0 0 634711.9944 0 3230067.837 0 243366.7049 0 449182.8579 140230.3732 0 0 0 0 0 0 0 0 0 0 0 124203.1287 257567.6655 570798.9089 318988.9363 242064.5016 0 0 0 0 958716.5999 0 0 0 204345.6253 407102.6647 157235.7577 2199494.427 0 0 147444.7726 0 0 124107.1764 751188.0224 0 857962.7334 1317356.132 3207461.731 178625.7925 262777.604 0 0 354700.9073 0 66547.75968 0 0 0 0 0 0 C10296;C10434;C17193 Altersolanol A;5-O-Caffeoylshikimic acid;Heterocladol 2M+H;2M+H;2M+H Multiple NA;InChIKey=QMPHZIPNNJOWQI-DUXPYHPUNA-N;NA 673.1814 23.8 4;4;4 673.2113_78.4 1486652.456 460603.8268 498931.353 727730.7901 5076249.563 3098336.737 490426.112 932138.0867 1672153.62 2003242.285 2248402.569 2666191.546 2284842.817 1419394.538 1138774.018 3109317.263 2001979.25 441708.2631 1281842.861 1501368.008 1720839.9 2508201.816 1482654.447 1791694.215 1432122.066 1457411.041 2136842.62 1750131.003 3973572.508 2892928.703 3017447.045 1475085.845 2120886.269 2607894.835 2018891.182 3905989.841 3245589.435 2973028.896 1560598.064 1933732.81 2730589.586 3434655.701 2209528.762 2693946.747 1579349.783 1366051.417 21829.41742 449665.8503 608621.3181 260738.6564 609519.7032 1399185.871 637081.6608 665023.2752 1468052.752 499528.0183 2021615.694 1080092.204 1020128.426 3474588.062 1361352.128 2087173.503 3809724.624 3182421.252 2385662.311 1302521.003 591738.527 2942488.008 2534515.829 3521224.321 1834693.106 1055072.754 188706.3311 215865.7075 2710140.413 2573188.42 1741003.269 1712931.125 1153751.697 2507939.389 2662524.485 1382514.658 2855940.771 5500327.032 1942500.185 5914271.728 2386987.25 1610588.483 1372373.168 3157842.045 913548.5053 2292345.347 1160468.089 1096471.481 415327.0273 949662.9156 0 297007.4627 284523.6471 641481.5155 389620.5102 318003.9659 2211941.669 956652.2033 3652169.401 1215211.363 2526483.772 1090156.273 1526135.509 1448037.416 3999504.43 1366944.398 2356797.513 2148996.265 1843492.522 1562470.596 1507640.931 2183825.559 2315965.625 2241782.794 352313.4679 415793.0383 2671035.452 2509640.7 4314930.603 2408070.316 2588962.638 1731395.953 5529952.731 4826846.761 2249823.063 2438326.686 3479225.87 1195588.338 5302029.249 1297264.575 1406697.172 2321437.32 1949829.566 1164676.593 973054.874 1419074.481 272150.2585 277154.4355 245379.0392 1131574.64 337340.4562 324985.9071 190753.2834 147489.4361 1028613.849 648772.2014 851085.8977 640603.1297 2102531.981 2178293.501 2296269.418 3144395.558 2042757.193 3050886.821 2497362.921 4226144.01 1972335.647 2502693.998 2408541.289 2478521.087 1414255.694 155347.4713 147697.4781 2478648.718 2805575.831 3477858.887 774789.902 2281060.451 4305058.324 4685618.88 2643735.892 1989628.799 4982729.942 2202748.705 3607311.676 2637531.586 2405135.627 2342349.019 3750648.534 926645.534 898233.0823 172102.3832 173901.194 102890.4242 1636859.649 C10523;C10529;C18363 Psoralidin;Sojagol;Firocoxib 2M+H;2M+H;2M+H Multiple InChIKey=YABIJLLNNFURIJ-UHFFFAOYSA-N;InChIKey=GSAVLDZAGYKJSO-UHFFFAOYSA-N;NA 673.2113 78.4 2;2;2 673.2985_23.5 0 0 0 0 0 0 150854.2441 0 79409.23938 232129.7634 0 172214.2811 222993.024 310697.0876 213146.6893 119804.4249 213272.5905 230820.9837 515327.1587 106737.3912 130350.4674 220153.9837 0 245356.9752 0 0 140641.4115 272571.0908 0 0 418961.2868 160672.2345 0 96621.12684 221685.0682 0 0 213954.8303 151627.1196 182666.0624 510470.2378 76416.94238 111015.8914 260495.1174 57199.03932 52147.9932 0 105053.2148 0 0 0 0 0 0 699230.4599 0 0 187745.435 290557.8656 246381.9441 178847.9991 350878.4634 289699.652 0 537987.9889 217344.7856 724016.0409 413715.2439 196559.2261 0 571893.9547 272789.1134 0 0 370821.9785 326370.2471 0 310811.3948 0 0 190419.8896 0 112282.6538 395269.8711 260871.7608 256017.2571 202645.0797 242050.7641 238643.0965 87199.18564 352671.6944 259295.8817 0 0 0 0 0 0 0 0 1379209.649 0 144307.3321 144868.1505 199285.1621 170760.2926 220445.3901 237864.044 391826.9225 190780.0896 640782.297 205389.822 294674.9426 162179.2609 160222.3346 276481.2969 138092.6489 213441.4891 207159.5913 167759.2546 0 0 267763.4865 201199.9324 222786.419 270355.7548 173757.9371 230775.8309 142644.9758 107830.1165 215198.729 130170.1907 329682.9625 222779.2407 137671.6109 280664.2692 98610.61053 224378.2977 115060.3287 169925.2643 0 0 0 0 0 0 0 0 0 0 55898.32158 71934.32666 0 975326.2133 214476.8087 50287.66783 0 0 183221.845 92250.52803 111926.9378 196924.2367 0 292845.4865 172510.7286 0 282900.0594 0 0 320750.8014 179866.5613 258521.9701 0 141708.4811 384553.5137 277675.9531 83038.59125 302993.7665 242378.0988 205096.6328 104916.76 229894.9174 218836.2142 100333.7333 225277.5989 0 0 0 0 0 0 C10350;C11236 Monocrotaline;Niguldipine;Dexniguldipine 2M+Na;M+ACN+Na Multiple InChIKey=QVCMHGGNRFRMAD-UHFFFAOYNA-N;NA 673.2985 23.5 4;4 673.3225_23.3 0 0 0 0 0 0 164411.4985 134937.7379 136899.2827 238578.4211 204836.2335 148238.4479 235749.3523 257034.6274 201143.5081 195049.9362 127163.1554 174122.7498 179712.9488 119056.7189 235676.7102 89562.36761 0 239416.3656 0 0 492584.9414 180873.445 559040.6212 0 164817.6669 136738.7385 0 133112.0703 130033.51 0 223965.7639 87133.09149 194014.238 132969.5037 1089024.176 0 160922.5889 0 0 0 0 0 0 0 0 0 0 0 152930.878 305766.4631 0 377527.1918 246010.2901 414221.9197 369238.85 251446.1965 366238.5631 143235.0622 0 298013.6903 115049.667 60372.87879 110355.9023 0 466176.5603 354019.5703 0 0 222603.0714 224121.9584 172314.1208 294942.6234 89881.07411 0 542348.9821 0 410343.1739 386415.853 379174.2693 142108.0868 292400.5716 81908.09673 175655.9869 740388.3657 156636.0816 184531.8029 0 0 0 0 0 0 0 0 0 0 0 169891.8265 354150.9125 106920.2383 263813.0379 311450.945 676853.7065 179751.1463 257936.7368 346013.2604 134932.0874 1519769.852 571783.5553 291403.8788 411094.6566 346188.3877 255481.9428 224795.5123 0 0 187343.5954 98118.20612 408664.1998 223906.5778 50512.41409 542273.8403 79502.01585 341169.9096 195980.2853 111693.0865 204675.9364 258926.7835 265774.5649 169749.8178 234430.7795 268022.1165 383220.0492 293214.1138 0 0 0 0 0 0 0 0 0 0 188317.3789 104234.9985 135639.5088 351314.3848 114602.1719 43793.84977 0 0 552594.7763 71545.19162 114694.6157 0 0 246752.2421 115305.3272 399569.5099 310951.7414 0 0 327305.5616 100670.8163 346365.3652 191766.9162 271212.5477 240710.4565 0 121573.127 96066.45926 163330.0707 107110.2195 280452.5617 185737.6869 214960.8508 638466.7088 991488.8899 0 0 0 0 0 0 C08033;C09561;C10929 Dalfopristin;Thapsigargin;Benalaxyl M+H-H2O;M+Na;2M+Na Multiple InChIKey=SUYRLXYYZQTJHF-FUODUHIRSA-N;NA;NA 673.3225 23.3 4;4;4 673.4662_24.3 0 0 0 0 0 0 0 430350.9526 432983.3579 538236.7731 420850.4248 477541.8856 490288.9657 837300.7792 920504.0224 562924.8654 474709.1766 325161.5111 470841.1976 489606.6537 325370.6387 493570.5932 0 531991.8422 0 0 460589.0897 688722.2041 259945.2309 10481900.55 528841.0297 397188.9993 0 381639.2116 503870.571 3036545.351 419236.3035 342175.6335 250224.9867 579250.0578 604946.9483 271210.7696 621442.2223 319849.4924 0 0 0 0 0 0 0 0 0 0 0 344731.4989 0 363879.3132 1974137.086 1057839.46 1217680.888 0 2740845.593 0 495679.4829 1548627.811 684291.4333 0 1392063.603 0 1494589.432 1782906.385 0 0 592184.9342 808636.0663 1831118.214 763680.1491 1028468.206 0 2145711.345 0 2215649.187 2302829.547 490447.4791 405694.7909 922757.2593 0 731664.0249 0 0 632666.9795 0 0 0 0 0 0 0 0 0 0 0 538385.71 0 0 615269.9367 2273237.342 1019104.698 658168.5516 406213.7282 802789.8522 860996.8182 605398.999 2765914.373 273237.541 571048.4859 862524.8085 449876.0648 1650605.092 0 0 0 1015048.658 825173.0227 845640.3242 129468.5888 688030.2855 935031.86 429362.8087 586013.2717 574812.3861 3923857.482 4071087.253 568615.6277 308163.0337 0 469700.002 735537.4899 764905.7589 0 0 0 0 0 0 0 0 0 0 296425.8447 206603.9618 276090.7248 243363.5621 556404.8712 256360.9973 5436124.435 7484609.604 583748.5128 323415.9125 431245.9061 410314.6443 0 462192.8658 668053.2565 288257.4158 340460.9457 0 0 454649.872 473022.8627 988842.0978 384414.5911 388748.697 476610.2494 697279.3703 553427.2452 1353325.571 737565.7152 560620.0056 425097.1648 686999.2629 409544.799 261985.2879 217290.5764 0 0 0 0 0 0 C07750 Tolterodine 2M+Na Unique InChIKey=OOGJQPCLVADCPB-HXUWFJFHSA-N 673.4662 24.3 4 673.524_35.5 2319833.691 2968604.226 2169574.3 2137317.546 0 0 2105989.826 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293351.9951 0 0 0 0 0 0 0 0 0 0 43882.8335 0 0 0 0 0 0 0 887765.2795 0 0 0 0 2392349.368 2325294.936 3031493.822 2552828.057 3003555.812 2535863.513 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1240332.69 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2308406.083 0 2946231.284 1958927.092 2190849.476 2676292.532 2102920.161 2590429.065 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 635510.1934 0 0 0 0 0 0 0 2555249.342 0 0 0 0 0 0 1965359.523 1847825.879 2657945.221 2278460.559 1984956.677 2369216.018 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1869516.733 2569091.131 2630759.392 2190990.463 - - - - - 673.524 35.5 4 673.6086_23.4 0 0 0 0 0 0 0 202978.9384 50605.35387 980767.0113 408211.7451 0 819306.0452 83425.22833 601379.6541 193122.5845 642306.6437 106872.9936 153702.7113 106772.0227 216671.6671 155917.1435 0 0 0 0 59928.27652 88615.79106 0 0 105207.2334 373429.779 0 0 214037.9371 0 186020.3291 0 106674.5156 83264.33301 379150.4823 0 149991.5542 691377.9848 0 0 0 0 0 0 0 0 0 0 0 233106.7054 0 1640786.199 66947.01742 652559.7315 517699.5624 708526.0657 38583.53187 70389.30662 459985.1418 194782.4688 538482.1589 128077.8297 240664.6208 140184.9468 276437.1107 701801.4675 0 0 254710.9234 200779.0109 243053.2545 373755.6094 309198.5895 327470.7919 795505.5835 0 873806.4892 263937.7705 317669.3945 420097.4434 0 140374.1662 132232.7199 339306.8199 99966.0101 1072893.693 0 0 0 0 0 0 0 0 0 0 598760.2537 579894.367 0 125051.6645 0 92540.39639 282482.7254 400181.3006 416706.4543 161268.6444 2312668.583 154217.8045 456603.6872 686201.1466 1074691.829 724193.8718 0 333471.6349 0 0 876749.344 0 0 218049.6563 1080700.82 0 166580.4584 107248.924 0 258234.2789 351694.1994 305855.2942 388107.9948 0 474245.5973 24326.21855 368229.6346 296422.106 0 0 0 0 0 0 0 0 0 0 170177.7963 154486.5942 1116986.577 174226.7387 442877.9717 235631.9474 0 0 106748.3461 278739.9785 118382.6823 313156.9076 0 188848.4045 1137877.558 348802.0695 152932.0116 0 0 213714.1471 318186.7367 395967.3108 861118.6795 310320.8106 302923.5099 132500.3547 109228.9261 448225.768 130458.544 343652.5864 212398.1834 866865.7433 285071.7619 120024.192 128436.7139 0 0 0 0 0 0 C13822;C16533 2S3R-Didecanoyl-docosane-23-diol;1316-Docosadienoic acid;(13Z16Z)-Docosa-1316-dienoic acid M+Na;2M+H Multiple NA;NA 673.6086 23.4 4;4 673.6272_23.4 0 0 0 0 0 0 0 0 1132389.493 0 0 0 0 387294.1031 1508097.206 0 0 0 224818.6728 418743.0427 1215182.212 215898.0755 0 1531550.015 0 0 843011.9316 1088874.876 0 0 180477.3429 271013.4705 0 0 192832.9503 0 0 0 300657.8862 0 0 0 0 200191.3428 0 0 0 0 0 0 0 0 0 0 0 298527.7416 0 0 971944.7804 0 560009.5146 0 588043.4023 852207.3548 335824.5694 179819.5669 2967093.723 0 680123.4761 619988.3163 598166.3119 0 0 0 0 0 396080.9865 0 322654.5918 31181.90213 129332.8178 38072.02854 0 1616756.267 1505995.391 0 456669.9038 519022.3169 0 0 0 733104.6153 0 0 0 0 0 0 0 0 0 0 0 621593.2334 658601.8796 0 385209.7167 1397947.189 647298.2271 874669.9307 632946.5331 330580.7356 0 0 0 0 0 0 663336.4566 0 0 0 0 0 160549.7745 0 394152.5619 2851678.009 726047.4062 0 0 445431.9502 2221532.455 380165.7623 0 0 0 543260.3077 0 104439.9389 0 0 0 0 0 0 0 0 0 0 467347.5659 196228.8867 198827.866 0 263850.2798 330902.1871 0 0 2660262.644 529041.8586 0 0 0 0 0 0 2192562.06 0 0 1100649.2 0 1017573.243 0 437071.1985 285019.3576 411713.8226 525545.1159 0 819407.1917 0 0 0 0 64302.66976 0 0 0 0 0 0 0 - - - - - 673.6272 23.4 4 673.7487_23.4 0 0 0 0 0 0 0 0 0 0 0 113824.9261 0 0 0 0 0 0 339884.6015 0 0 76398.19306 0 278031.5964 0 0 0 436150.1185 0 0 1576491.618 0 0 0 0 0 319000.3041 0 0 0 0 0 182425.8064 92365.87296 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 81708.10148 0 0 0 0 0 1873204.203 0 552938.0619 0 0 0 0 0 0 707042.3545 0 0 0 372514.014 322783.9789 0 0 35713.31877 546558.1482 492932.9277 89724.5545 0 91288.41671 244651.1422 1712475.201 502306.9619 0 0 0 0 0 0 0 0 0 0 0 75713.43466 924916.1543 0 0 204121.016 1794530.972 143393.9722 0 39169.1703 0 0 0 0 0 635749.0786 695884.8716 0 0 0 315167.4343 0 631689.281 32551.96409 1256121.882 0 187619.9308 117312.6643 0 472029.611 125275.0208 686287.5725 1234759.252 493457.1655 0 936364.4723 390236.6613 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166202.9741 293140.6987 0 0 0 447507.0298 736398.3484 0 288646.2719 0 363843.9966 0 0 0 0 0 357465.5399 348901.1307 291597.3079 758240.5077 228898.5477 0 533727.0858 257885.9997 366514.1409 0 0 250733.5373 0 0 0 238252.4173 0 0 0 0 0 0 - - - - - 673.7487 23.4 4 673.7756_69.2 0 0 0 0 0 0 171460.0013 260529.4341 800085.3232 0 717727.9609 903299.2158 0 1362873.584 0 597860.5261 0 179327.6654 284394.8181 0 0 301586.2006 0 1762589.429 0 0 1024147.631 0 0 0 0 0 0 0 488339.6343 0 0 286499.3011 142542.3166 189877.6093 158160.764 0 342454.6679 385115.202 0 0 0 0 0 0 0 0 776314.5084 239027.2722 489389.8923 1266413.365 747526.1298 356874.3721 997162.4844 219244.3816 244194.2928 337116.9914 0 612898.6489 138824.8269 398715.6321 491822.0016 135717.7269 1677287.037 543914.1407 0 790630.1274 309630.3805 0 629743.5697 0 2278513.953 122729.1305 225449.143 569915.3129 447204.7595 788721.4803 209908.5409 939167.8757 831439.5138 0 862354.3938 1228628.171 303720.0028 271454.3762 885774.7342 325739.8523 0 0 0 0 0 0 0 1108185.169 293543.1404 220798.7951 585457.0846 572101.0166 1063514.95 741315.3766 992017.4206 647526.0393 397095.4112 0 0 304116.75 462940.9739 282807.9312 311050.3524 324192.1448 709527.1401 0 291784.9642 0 229112.02 168349.477 208164.1217 0 1291442.395 380977.8659 354808.7846 0 339716.4144 0 869170.5219 370351.5802 291149.9494 368954.7709 656559.9893 386878.9276 495405.0715 0 1755224.816 714469.7647 174367.2743 0 0 0 0 0 0 0 324380.8019 281289.7936 370971.1457 384978.4981 285516.8516 300310.3575 390998.9655 335115.3616 0 0 1032826.053 0 408721.8591 0 0 1125891.728 0 0 903746.9277 476181.0165 302912.3354 280180.0386 386917.2779 0 0 394833.8715 3652072.114 0 715647.2011 0 0 1162624.413 0 1152104.101 360493.378 0 698095.357 258541.7193 287393.1743 0 0 0 0 C02465;C07639 Triiodothyronine;335-Triiodo-L-thyronine;L-353-Triiodothyronine;353-Triiodothyronine;Liothyronine;353-Triiodo-L-thyronine;T3;335-Triiodo-L-thyronine;335-Triiodothyronine;Reverse triiodothyronine;rT3 M+Na;M+Na Multiple InChIKey=AUYYCJSJGJYCDS-LBPRGKRZSA-N;NA 673.7756 69.2 4;4 673.7958_23.8 0 0 0 0 0 0 479842.2223 0 0 0 375939.1435 0 779430.6752 497666.339 0 287446.6649 0 0 287912.1187 0 0 0 0 317927.5638 0 0 225826.7632 492838.3686 0 0 0 0 0 0 0 0 0 266425.3068 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276042.5605 0 0 0 0 0 0 0 0 0 0 0 99644.48952 0 0 0 0 0 75152.83458 263519.2336 0 0 207530.057 0 627392.7841 727512.3486 0 0 0 0 0 0 0 0 0 0 434691.8383 1526091.697 0 0 0 478317.7591 0 0 0 0 0 0 0 0 0 658408.6182 250593.3959 0 0 0 0 0 0 687631.0794 0 0 414562.6888 0 0 0 580513.3538 1373694.317 100877.0617 0 0 0 0 469485.4929 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271806.7731 0 0 2216770.496 987350.6412 0 115635.0305 0 0 319113.5863 286576.1214 657680.4834 0 0 0 0 0 336202.5715 0 234385.3211 0 0 0 268419.8565 0 192007.7362 0 808676.3993 0 0 0 0 0 0 0 0 0 C08230 Hydroxocobalamin;Vitamin B12a;Hydroxycobalamin;Hydroxycob(lll)alamin M+2H Unique InChIKey=DQOCFCZRZOAIBN-WZHZPDAFSA-L 673.7958 23.8 4 673.8876_14.2 0 9416.474506 0 29295.19626 0 0 200669.8454 79744.25409 263539.5693 0 570481.0375 0 180879.9235 0 0 687262.4476 0 250494.4763 0 48787.0448 0 56510.36881 0 267669.6104 22574.68832 32978.97577 93647.93412 590974.5709 53994.56177 302476.3213 0 210697.0634 52700.45958 133609.3722 513496.9899 0 0 158143.7698 357666.2727 69940.0726 352906.1485 0 412527.0425 0 63544.78702 49504.41934 35788.51988 35866.57324 0 51204.88586 19384.96768 68494.24123 56462.36325 87138.11979 32497.20729 408711.5635 54575.57847 370932.5909 450219.4902 311468.0857 38883.67709 530817.1896 91477.18941 134862.0855 35519.45371 0 0 558547.4382 268348.205 99475.16703 261808.4813 202343.3069 91732.16635 41705.82349 0 265681.3201 68245.51044 55957.09397 0 195741.7909 403914.963 59183.4558 404009.9938 0 132983.5546 78784.55752 99774.31321 46114.04695 256286.6578 14514.30571 453329.6289 47408.1163 0 67166.71035 56741.65558 36223.03839 52216.09365 43549.10608 38350.33107 46902.15667 50427.49961 17023.97047 59322.51797 96980.77134 79536.86594 36383.35242 453427.9889 156514.4319 530719.826 161980.4611 216052.1136 45057.82419 473868.6059 63882.07905 0 183073.1289 196528.6363 222099.0496 0 329939.5283 87810.14707 65856.48144 847569.8051 70765.42172 191697.9545 73733.3664 198711.8311 52892.4867 282137.8329 0 124378.5043 112736.3972 267772.9188 367838.2795 305349.5112 58047.02866 262840.3154 299453.679 60772.77421 210579.8979 63937.75701 66479.14664 55808.31062 53962.43153 41312.39863 73386.56433 75662.68591 47794.50667 89623.93279 102166.6423 138558.1298 85424.16158 86207.58802 88293.418 381157.1498 95064.16099 0 0 444668.1157 0 246077.7169 243586.2453 92997.79266 72238.96353 167774.5047 76003.96422 283042.3688 95864.75947 81747.43787 0 0 0 0 0 0 0 62723.11157 0 199961.5146 0 0 308597.6656 0 0 0 0 0 49517.43428 1037078.554 0 0 - - - - - 673.8876 14.2 4 673.9655_26.3 0 0 0 0 0 0 735319.9388 1782137.31 2853384.46 2063514.137 1877385.853 2155629.988 5265830.554 3578193.094 3079898.421 2411727.107 2174014.211 2261349.993 4165921.471 2642476.523 2226438.191 2582737.208 0 3341663.497 0 0 1510756.644 6228938.288 1018573.212 4323244.903 5277917.706 1253399.649 97018.11683 2342532.616 3359500.134 0 2189912.348 1319355.167 1453209.652 2116636.544 2784270.175 1455195.681 1908214.693 1371562.951 0 0 0 0 0 0 0 0 0 0 4578764.603 2203318.596 0 2058481.841 3068984.72 2269659.33 3115980.158 1887369.266 3101639.716 1577719.513 2096487.97 5148131.148 2517228.029 2027919.359 3063361.961 1004357.27 7073406.54 2908766.437 0 0 1196969.715 3241177.505 3274343.375 1823357.145 2286528.957 1013070.905 2747761.158 2194640.039 4133155.425 2247905.373 2448682.354 2308899.471 2264812.775 1761822.042 1966215.164 1281183.835 1952846.102 3206278.442 0 0 0 0 0 0 0 0 0 0 2339600.198 3735413.556 1577201.186 1432816.81 3144619.893 4651763.807 5198821.434 1913501.91 1570205.974 1005574.505 2221879.884 2583636.821 3462287.231 2423631.422 1917080.358 3333547.958 3504371.263 2480266.229 0 591045.7808 2590787.983 2831513.338 3217501.435 2786811.023 1300385.567 1923792.337 2777716.979 1919236.524 2113550.99 2140671.819 5898896.128 4479593.52 1934161.886 1522998.516 1638720.525 2241292.64 2935336.109 3128665.183 0 0 0 0 0 0 0 0 0 0 2389512.589 1531411.985 1218742.181 1331467.622 2203575.601 1531833.929 4405135.373 6369513.34 2550941.467 1579222.687 2164908.336 1557365.868 0 1720716.795 3000522.818 2936730.105 2724288.44 0 0 2677949.68 2091206.806 4200305.139 2347140.047 2617150.199 2625347.316 3284667.95 2032970.387 5413931.591 2678930.144 3276243.288 2668698.826 3870369.3 2268998.765 2246397.002 1012017.065 0 0 0 0 0 0 - - - - - 673.9655 26.3 4 674.1285_24 0 0 0 0 0 0 0 173706.517 621614.5827 0 0 0 727533.0375 497671.1242 242671.5416 0 2244586.131 753963.828 0 0 0 0 0 384637.898 0 0 189784.9117 0 0 2271835.001 0 544812.359 0 0 505926.2851 4013899.279 0 0 0 347740.2183 0 0 257517.3314 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 640983.0407 0 0 0 0 191019.2419 1147252.13 0 851397.8085 0 0 711656.509 0 2677577.563 0 0 1904472.665 0 0 0 1952205.289 0 400736.9189 0 503139.4494 0 0 0 264359.2879 0 0 0 0 0 0 0 0 0 0 0 0 0 1735484.092 323067.9027 424288.0767 409709.1215 955202.6242 244409.5809 1472659.133 0 0 198756.9836 587843.3385 894074.0659 0 688883.203 812809.6586 404208.3188 417880.0492 0 0 0 0 561111.6584 827025.7238 133607.7957 0 0 0 1875306.398 2464762.494 439162.2489 935505.7402 1289654.97 114757.7306 573329.5582 684999.9629 0 3866235.213 921456.5861 0 0 0 0 0 0 0 0 0 0 287153.3789 604359.0973 355756.8838 301107.6651 375703.6688 0 4517067.578 2846258.009 660930.528 1637558.127 2463641.188 885950.4685 0 0 695151.7916 351186.7373 258332.8929 0 0 1947538.359 385830.4574 225489.5496 394471.4194 1088789.507 286537.3259 239289.5582 243866.7573 1967331.395 0 333091.4612 397121.4696 284741.8861 520139.8674 0 0 0 0 0 0 0 0 - - - - - 674.1285 24 4 674.212_78.3 558190.5346 0 0 2852481.883 1356357.039 1202526.309 567088.751 625886.8586 132548.8446 607566.754 546870.2527 1398387.234 135253.9213 105530.6818 734724.5143 498512.3023 208541.7342 612924.9771 44747.96624 422137.5829 914988.5621 1353980.686 180969.481 708041.461 313562.0992 491793.6422 259267.2988 138439.9826 770698.5378 1093093.725 524092.2168 704214.4229 685518.2024 398244.644 559460.5559 829607.5643 1398317.322 562643.2561 130527.4318 433885.5747 485531.7663 544440.7927 275951.1816 511051.1795 132580.1036 86829.08344 0 0 0 0 0 0 0 0 473887.3548 0 452581.9259 682471.6134 0 599053.3416 153488.3023 366757.3479 584306.3573 953648.1244 839998.2519 908401.0291 897850.1634 520287.7076 421814.3332 612508.698 255057.0053 1195768.925 879899.3147 0 483777.4893 392646.4866 237477.8018 251195.496 657876.1601 443920.6639 442476.2629 319907.9346 394045.1071 1306285.661 233120.4226 1436949.94 536110.2767 239107.3824 252837.9363 554654.4718 438130.2003 929745.5514 133517.967 267598.809 0 0 0 0 0 0 0 0 469853.018 3143625.429 636398.2976 342625.6788 467355.4473 317590.2799 332905.8601 806366.3711 690535.3117 478922.4735 464051.8056 405601.0161 398541.4167 365498.9843 369392.6034 930400.8918 453385.4782 413372.7528 2478572.787 0 630485.3365 575096.1823 673100.4404 475432.8154 498168.2282 376257.3945 1029893.05 731263.1822 555706.5194 477008.4019 624558.9564 302774.2139 844126.5399 350793.9728 411940.8431 448917.8459 433277.1998 333335.7338 294057.8194 350306.9523 0 0 0 0 0 0 0 0 85764.76852 604685.9649 27830.66811 1132108.811 358028.1345 397045.2911 432801.5208 441778.3606 271582.1064 619914.1121 580362.7997 899531.287 0 495351.0146 371200.1783 441016.0241 172474.9015 0 0 538624.818 1207163.892 744686.0656 159091.772 605556.3217 883619.0934 1225025.408 497463.6057 328149.1049 1318794.028 445175.7995 761350.9332 435990.1038 1258641.546 476425.8949 980617.919 100198.8669 64119.56707 0 0 0 436824.0409 C09755;C09806;C10644 Hesperidin;Hesperetin 7-O-rutinoside;Ciratin;Neohesperidin;Hesperetin 7-O-neohesperidoside;Atalanine M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple InChIKey=QUQPHWDTPGMPEX-UNZJSITISA-N;InChIKey=ARGKVCXINMKCAZ-UHFFFAOYNA-N;NA 674.212 78.3 4;4;4 674.2948_24.5 0 0 0 0 0 0 0 0 0 0 0 965509.4827 0 0 0 0 0 138957.1715 0 0 0 0 0 1108980.299 0 0 0 0 0 0 0 0 0 0 985228.1454 0 0 666546.2206 0 0 218103.3043 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1125840.122 0 0 0 0 0 0 0 0 2941749.496 0 1449662.621 0 0 0 2423721.385 0 0 0 0 0 0 0 482956.3546 0 0 0 0 0 0 0 0 0 0 0 0 0 0 761899.3941 0 0 569689.7996 0 1038045.731 1298066.452 0 406703.1697 804426.096 635081.8759 0 512949.6343 0 0 0 1075668.634 0 1095620.851 541720.906 607382.4459 0 0 1094471.395 836357.0326 0 0 0 0 0 892659.9346 0 0 0 0 718708.4893 613330.7577 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 417479.9404 0 0 1807533.699 0 0 0 0 0 0 0 1545914.177 0 0 0 0 0 0 0 0 0 0 1263937.866 1386319.172 0 0 0 0 0 0 0 0 0 C00992;C08683;C08691 Aquacob(III)alamin;Aquacobalamin;Falaconitine;Indaconitine M+2H;M+2Na-H;M+2Na-H Multiple InChIKey=YOZNUFWCRFCGIH-UVKKECPRSA-L;NA;NA 674.2948 24.5 4;4;4 674.4524_28.7 2726731.527 0 0 0 0 0 0 0 0 2858195.092 0 0 0 0 0 3330884.309 0 0 0 0 0 3421169.7 2876266.615 0 2524099.443 2816467.943 0 0 0 16970658.77 0 3627049.298 3745976.6 0 0 0 3849599.8 4068573.403 3644561.826 0 0 0 0 2790378.038 2661081.569 2632933.11 0 0 3398294.328 1703215.094 0 0 1947385.371 1886075.639 0 0 1807054.616 0 0 0 0 0 0 0 0 0 0 2479100.357 0 1667596.14 0 0 2142872.872 1784143.591 0 0 0 0 0 0 0 2048553.265 0 0 0 0 0 2453969.602 0 1769575.705 2887551.488 0 2484894.54 2449782.274 0 0 1577136.575 2482219.75 3744681.552 0 2755779.876 2168133.627 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2163354.642 1549944.611 0 0 0 0 2493855.04 0 0 2905866.049 0 2742218.4 0 0 0 0 0 0 0 0 2177418.511 2266695.363 3347506.763 0 6754696.584 470003.9475 0 757348.7236 439506.2575 446521.6461 0 0 0 0 0 0 0 2392978.407 0 0 0 0 30225294.79 25595717.21 43558174.16 0 0 445079.7359 436655.7828 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 664634.1568 463654.923 457625.5609 2185206.878 0 460451.4401 625680.8234 C15884 2-Ketospirilloxanthin;2-Oxospirilloxanthin M+ACN+Na Unique NA 674.4524 28.7 4 674.4645_26 2201489.008 0 0 0 1007773.875 996701.6527 0 4815142.88 0 6464968.617 4971496.267 0 8387750.324 4755028.223 0 5350691.243 4008720.172 4757958.57 0 0 0 5618965.65 7340104.871 8633571.605 1536206.427 1983040.573 7461769.68 9140983.126 9812831.767 84242273.44 10795200.07 10321228.69 8775251.166 0 0 61846335.12 6719613.348 10837398.6 11123820.86 15608959.04 7042931.448 5684669.585 4084389.787 5166272.267 2093394.274 2106060.52 0 0 3268213.943 0 0 0 0 0 13140714.07 5819925.943 932881.2247 0 12687708.18 9141087.965 5933577.587 3746680.586 15340444.87 3176170.94 9374191.271 0 0 43329408.02 0 10455967.4 30573600.08 12094997.05 0 0 10845055.52 16308972.6 0 20790493.87 16118168.6 19196064.2 13185520.91 19570367.54 19481514.8 0 0 18157571.8 0 22895414.3 4944689.769 17226946.42 8790366.396 19997330.92 0 0 0 0 5312581.136 5449544.156 0 0 0 0 8568061.042 12404162.03 11369369.85 12417050.83 12917262.13 0 30732898.23 11427845.69 14077371.86 17424955.24 19596454.9 0 0 28613596.57 0 28717467.36 26383439.07 9239405.734 0 0 26494072.48 0 7191387.303 0 29578034.58 0 16369757.65 7328038.291 0 17480079.85 20429195.36 0 9681868.042 0 0 0 31979049.31 0 0 0 6117108.729 0 3071534.733 2644279.118 2898167.475 2443704.607 2733663.665 2903597.865 10604547.64 0 5804527.708 0 0 4674764.408 65386645.74 79420538.11 0 6611551.998 11490760.71 6811253.368 4294204.641 0 0 7467970.458 0 2980976.014 3037080.387 6270909.731 5943673.971 0 7002528.616 7669538.29 7647414.965 0 6745404.753 10954376.34 0 6405433.108 7051994.73 9008285.871 7273117.034 0 10318770.57 3121367.053 3273236.705 0 0 3796159.671 11516353.25 C07466 Enalkiren;A 64662 M+NH4 Unique NA 674.4645 26 4 674.5049_27.5 0 0 0 0 0 0 8763784.357 13920556.49 15380307.85 11777392.4 14072577.66 18359351.99 28888709.9 16996501.77 18873723.11 15709686.22 14694792.65 15504083.34 24743328.87 15337782.72 13520838.93 15492301.85 0 22614002.65 0 0 12946085.16 33341522.73 8541142.137 0 26562815.49 12237797.12 0 13147155.74 29603567.08 0 15611597.38 11032392.29 10183587.89 19707071.56 18383554.33 13368930.34 11996175.93 9591949.946 0 0 0 0 0 0 0 0 0 0 25190230.89 10129956.34 0 13838604.94 19317253.49 12506662.24 14674497.09 12761010.6 18538241.35 6020310.47 12181524.05 20160572.77 17217234.01 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1252726.935 0 0 0 0 0 0 0 481584.5476 0 372703.4156 0 967216.9219 1815561.233 0 0 3182952.938 923463.2204 0 0 0 0 0 0 0 0 0 - - - - - 674.873 23.9 4 674.8746_71.2 0 0 0 0 527889.5643 519692.9812 0 0 0 0 0 0 306204.8558 120582.1757 0 0 0 0 189820.3838 0 0 606260.0233 0 472711.3653 318633.8451 0 0 379403.6335 0 0 0 455418.4327 0 0 0 0 215467.0753 680061.1361 0 0 377720.3936 251042.632 366273.2799 263365.9787 606653.1343 480330.0057 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60213.95916 0 0 1612401.57 0 0 0 1100018.806 77945.56183 1677623.762 0 172451.6595 0 0 549426.8924 1147219.813 5104801.49 0 195727.4238 0 375684.3866 0 129040.6661 551938.7653 1279700.527 0 0 558328.082 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 526411.5149 0 0 0 805094.628 0 0 0 692034.4954 0 0 0 0 0 395102.7262 0 352410.9744 0 0 136412.4863 0 0 0 0 0 0 655742.7081 712865.9264 985170.5981 303329.3865 0 1685138.079 0 0 525336.6247 853202.189 0 0 0 0 0 0 0 0 0 0 0 398992.36 995105.9861 0 0 0 0 0 1350438.557 2133741.576 0 0 0 520505.5866 0 0 0 327437.5099 0 0 0 0 602227.6049 0 795826.5218 0 0 0 64888.75764 0 0 0 0 0 0 0 0 0 0 - - - - - 674.8746 71.2 4 674.9038_65.4 3491069.214 455527.6477 1430843.908 1685571.32 4264591.249 3364567.56 7402631.036 8098310.383 7594184.61 12010728.28 11640129.4 13622472.15 7244313.953 11477485.95 8882409.547 7353969.617 6433356.966 4092946.627 9652135.852 11085893.85 12253182.06 6771670.506 4787955.165 6180772.339 4054225.268 5226216.808 5067775.807 14621953.48 9255951.761 9289315.082 7249589.635 7878707.664 2573497.441 4910792.98 7021114.261 10809737.66 12952793.32 5761219.123 6432583.71 5630709.792 6193564.027 4728062.371 11478393.25 9863381.829 3651721.707 4510254.611 1142609.166 1088500.606 597644.4 982443.3972 1159214.595 1324659.446 2522613.217 2162277.993 11276852.08 10785469.48 8043315.817 7768163.925 6814147.941 14440130.99 8090907.392 7278968.361 6812860.642 6409183.311 8000275.194 4454445.695 11709097.72 6954181.343 12778259.44 8122830.528 6538682.216 6805317.372 1979702.325 2465098.467 8625087.967 14782721.54 5853769.923 11374222.25 7748952.144 6625204.79 9796655.733 7034635.739 10007367.1 8594636.29 7814037.769 10623951.91 10282974.85 5207119.554 7895103.124 7748054.957 5283330.656 7790506.415 4150193.354 2270190.66 1334732.274 893483.8896 1141275.22 2029272.956 1346057.946 1758824.61 3447985.083 2767044.002 14090249.72 8155436.542 7958706.804 5578619.533 8546882.214 6129557.065 8342572.298 5930264.782 991552.867 10079639.82 7078485.209 14555639.13 8447532.585 6996924.13 6866450.497 9736008.288 10316308.71 11310691.6 2602999.949 2600166.44 8699041.015 2899155.186 7983812.93 10178266.67 6375845.335 6075745.792 13342841.03 8521931.544 10363361.06 7569719.627 11969197.79 7495278.862 9947396.092 7684296.501 9252692.211 5508802.188 12284795.55 3744468.883 3462597.007 3017495.518 1145823.018 1820461.013 1659601.637 1307289.095 1089821.877 528736.9976 3087390.928 1924055.363 9904597.612 7400559.463 4793408.323 7340702.12 9875434.135 6695056.388 4488268.04 0 9039143.98 11880402.8 7221494.706 9424972.928 8493475.546 4162427.632 5484335.064 5811206.042 9341418.419 3335540.831 3669359.683 5360765.334 6036199.223 8327844.736 5590726.5 12010888.72 12808376.86 11809070.9 7036918.538 6670513.521 11061540.1 10015659.23 11171109.53 11036654.89 7040770.972 15040090.86 6277374.043 5578968.302 5558494.419 542977.5111 943542.69 2487111.931 4148080.521 - - - - - 674.9038 65.4 4 674.9879_26.1 0 0 0 0 0 0 2189097.047 3769996.041 3866009.282 3402010.307 3604871.741 4837874.504 7583530.255 4992370.746 4955347.169 5123902.64 3737608.434 4680414.31 5732811.809 5176775.792 4493414.641 4429857.853 0 5915299.931 0 0 3912992.539 8343488.36 2122951.552 0 6218874.043 2998674.089 0 2932345.903 4334450.957 0 3852122.527 4706313.208 2922821.528 4612472.551 3991369.085 3375856.464 3652006.316 2787774.918 0 0 0 0 0 0 0 0 0 0 6949746.758 3191251.348 0 3657407.258 4296215.922 4007456.654 4097738.342 3086175.583 4378522.622 2267963.88 3538632.057 6457698.107 3662298.963 3124550.605 5391099.678 2060530.752 8226477.187 5199917.041 0 0 3393485.153 5912942.005 5347292.733 3668137.048 4200349.167 2550101.147 5173624.795 1988981.806 6311503.171 5173213.306 5558766.621 4081476.754 4063591.404 2580963.275 4845208.097 3095660.696 3430326.08 4431385.435 0 0 0 0 0 0 0 0 0 0 3684137.096 4759892.194 2511615.24 2272357.39 6088911.234 8603913.505 9604380.402 5013387.111 2999656.181 3547914.595 5160619.309 3934714.5 5583735.135 4564338.768 3708735.158 5195327.37 4284636.736 5019836.475 0 0 5014110.513 3784557.32 4389253.647 3851908.715 3684519.266 3875912.756 3943042.738 4311110.982 3547150.854 3857976.209 7292685.795 6261557.525 3656263.257 3309338.315 3035998.994 3249241.26 4434425.193 4811698.96 0 0 0 0 0 0 0 0 0 0 4827721.168 3161911.777 2582902.746 3388806.281 4600615.336 2949356.266 0 0 5184712.727 3257756.972 3905606.767 3491442.972 0 3959508.685 6749043.036 4324402.135 5235273.507 0 0 4450579.816 3707013.102 7697108.643 3990490.228 4100738.981 3935952.621 5381782.728 3887079.049 9380707.954 5049684.599 5323391.448 4623372.167 6407568.842 3910069.677 3332788.526 2110044.333 0 0 0 0 0 0 C11521 UDP-6-sulfoquinovose M+2Na-H Unique NA 674.9879 26.1 4 675.0405_23.2 0 0 0 0 0 0 521308.9901 0 57340.88559 201257.5107 0 0 97873.72585 147016.3495 384718.9196 0 298718.291 676290.4257 0 0 0 0 0 0 0 0 0 0 0 0 263657.9917 0 0 0 0 0 0 0 49940.24154 0 0 0 50285.7946 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133839.751 274854.7549 0 0 188299.7599 0 0 0 516756.1559 180549.4303 335109.9756 0 0 0 0 0 183020.0564 0 703184.2371 0 345778.3408 0 347503.2846 378140.2743 53439.5297 0 0 5270.492125 0 0 0 0 0 0 0 0 0 0 0 0 0 147788.7001 140476.6745 143079.8138 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302301.5489 409855.2555 0 192793.3053 0 1674288.256 235415.2623 156299.9963 195129.1689 252981.5839 195118.76 175825.5557 0 135898.4041 135918.2147 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166699.9447 0 0 0 1084449.85 0 0 0 0 0 0 0 0 0 564806.2558 0 0 0 0 0 0 194289.7714 0 471001.5783 221723.2311 93849.52505 0 40823.63849 0 848979.2494 0 624891.9511 0 0 0 0 0 0 0 - - - - - 675.0405 23.2 4 675.0724_23.9 0 0 0 0 0 0 95244.29768 240291.8152 272668.2027 448425.2224 172397.9819 147546.8077 646656.2538 242121.7995 578272.2261 0 314996.7708 202965.0249 668620.553 0 394663.3464 338274.3872 0 357196.116 0 0 0 1240324.763 0 0 509621.2276 315627.4053 0 591445.556 363045.6945 0 481124.4428 376952.4091 268301.0977 722418.3243 559332.5498 0 215493.3621 194532.1105 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344150.3148 373348.4001 0 116015.6677 587018.6578 0 368330.8528 600547.8914 477430.8389 415837.7934 333108.1733 46797.59365 743575.3747 522364.532 0 0 112926.6296 614748.1092 0 392950.1553 208248.0452 176099.8544 547679.6383 50001.88581 747648.6371 329006.9533 455656.3727 585419.9351 576735.6529 0 618063.6615 330167.7674 221247.7946 776082.1656 0 0 0 0 0 0 0 0 0 0 576922.2695 529940.0112 359174.8093 84927.92443 376200.2014 0 726100.4048 0 0 0 0 0 0 0 0 255143.8271 612902.287 179209.6974 0 0 220175.3592 300390.6144 592275.9041 471318.9019 466824.8738 357641.491 473945.0504 764164.8752 329618.0532 365081.5459 693057.4995 497900.7896 0 326466.7274 102596.7439 643483.7025 232026.3263 289819.4228 0 0 0 0 0 0 0 0 0 0 339985.3391 204031.0436 303368.7047 361716.4408 307428.6633 289863.9941 0 0 380833.8226 348324.6869 260009.6356 321957.4492 0 0 0 478296.2061 468782.5014 0 0 303171.6689 397033.3855 527977.511 379305.8622 337742.9029 332943.7164 432168.6173 315764.5733 713046.9527 0 363811.935 344309.3217 368127.0775 320152.2046 312644.5127 161978.1468 0 0 0 0 0 0 C10595 Gliotoxin 2M+Na Unique NA 675.0724 23.9 4 675.1351_24.5 0 0 0 0 0 0 504216.4594 1265148.449 1298261.459 1101096.71 836420.2613 818362.6472 1559457.075 970107.043 1998868.128 866043.9494 1076037.9 787084.5025 1295607.059 1161985.808 833678.3099 1044833.246 0 1296517.063 0 0 1235055.697 1770753.42 523132.8734 3867557.792 1525505.694 827139.8102 0 1086538.235 1190788.635 2172763.3 839401.7853 616666.1836 712354.5854 762056.7337 861918.6854 530586.4181 713318.1817 1017310.261 0 0 0 0 0 0 0 0 0 0 810340.3222 1403354.466 0 746675.4448 1568661.075 1460141.014 1013707.617 1063126.033 1471357.446 913821.0554 877174.419 1181902.428 1154126.021 426564.7799 1147751.203 551697.0125 2374998.322 1338310.865 0 0 739683.2326 1231086.224 3048815.697 840770.8388 1159441.62 663190.1608 1890295.981 460526.2002 2231846.196 1001415.622 1765150.04 1078821.34 1577984.728 440457.4651 1733561.712 581096.2542 1094716.997 997851.5021 0 0 0 0 0 0 0 0 0 0 390676.9644 1574665.525 977887.2527 323298.03 1761872.982 2878413.342 2135050.871 1821693.106 1403029.869 375168.3876 1638265.055 327430.7373 1514824.482 1267871.745 1325478.152 1407065.883 1631372.406 1805454.216 0 0 1310616.676 1010127.483 1169782.473 960079.4216 849980.1946 1559964.43 1974904.047 898132.9751 788802.1807 988264.5783 1186144.089 1729107.446 616441.3244 1049569.502 314427.1204 504001.0047 1473966.929 1149092.439 0 0 0 0 0 0 0 0 0 0 978559.271 843445.1 647642.5168 744690.2251 686546.8787 560060.2517 2630718.132 4157976.845 1780984.397 980806.8718 901319.1596 664530.2264 0 1383769.666 1223434.251 1155472.703 1589846.882 0 0 780810.5393 1001987.22 2395556.882 1224609.755 1450023.515 1137538.151 1524896.136 1164858.131 1933912.433 966622.5302 989733.4757 865529.2733 1401381.233 1079905.998 605471.0923 429292.1511 0 0 0 0 0 0 C08555 Miraxanthin-II 2M+Na Unique NA 675.1351 24.5 4 675.1835_23.4 0 0 0 0 0 0 0 0 0 0 169700.2773 166239.3615 0 322833.4839 0 0 495693.1442 152463.7999 0 0 0 240011.2835 0 0 0 0 0 0 155040.9285 0 0 82789.79487 0 0 0 0 370826.6744 0 0 0 265500.7477 0 1259556.348 57190.84268 0 0 0 0 0 0 0 0 0 442323.4304 215017.4274 0 0 188328.7411 165119.167 366587.6268 128420.6659 115747.7789 225160.5041 0 183411.6999 161295.5239 374568.1762 128728.0352 508905.6544 0 259036.8853 283443.3251 0 0 91960.84462 200307.0408 0 164887.9629 137252.4667 500872.2336 163155.8825 115771.181 207451.6152 486782.8695 264311.3502 0 280985.1296 0 301631.8487 180796.5153 131106.3819 264609.5103 0 0 0 2223144.562 0 0 0 0 0 0 236022.0932 171148.4032 0 126584.797 314462.5437 235869.3459 286858.9567 0 0 163748.4836 116082.635 17307.48735 1671994.512 0 0 158284.5699 0 571890.2682 0 0 0 635229.0045 223236.9259 0 254677.2938 0 167692.646 0 72601.0493 231559.1207 0 195978.4079 169106.9462 73892.76551 0 0 385966.1427 253046.0587 0 0 0 0 0 0 0 0 0 0 0 0 234719.5173 0 177197.9113 260470.8714 0 0 879797.1822 0 193191.1171 0 0 301299.113 117980.8671 86520.1646 326175.8592 0 0 380067.3437 0 339711.296 75399.21235 178877.3475 0 0 228954.2926 601478.2548 0 336858.4581 79132.69175 974653.8445 346434.8118 0 887556.9012 0 0 0 0 0 0 C04415;C05158;C05839;C06739;C07605;C08639;C16306;C16315;C16827;C20469 4-O-beta-D-Glucosyl-4-hydroxycinnamate;trans-beta-D-Glucosyl-2-hydroxycinnamate;beta-D-Glucosyl-2-coumarate;cis-beta-D-Glucosyl-2-hydroxycinnamate;beta-D-Glucosyl-2-coumarinate;4-O-beta-D-Glucosyl-cis-p-coumarate;Bilobalide;Cyanin;Cyanidin 35-di-O-glucoside;Cyanidin 35-O-diglucoside;Cyanidin 35-di-O-beta-D-glucoside;Cyanidin 3-O-sophoroside;Tulipanin;Delphinidin 3-O-rutinoside;p-Coumaroyl-D-glucose;1-O-(4-Coumaroyl)-beta-D-glucose;1-O-(4-Hydroxycinnamoyl)-beta-D-glucose;Cyanidin 37-di-O-beta-D-glucoside 2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;2M+Na;M+ACN+Na Multiple NA;NA;InChIKey=GVRIYIMNJGULCZ-HOGNNMCYNA-N;NA;InChIKey=MOLPUWBMSBJXER-IVSUPLQZNA-N;NA;NA;InChIKey=PLKUTZNSKRWCCA-LTSKFBHWSA-O;NA;NA 675.1835 23.4 4;4;4;4;4;4;4;4;4;4 675.2213_23.7 0 0 0 0 0 0 0 637916.2357 140621.6917 0 0 0 105611.251 0 0 440632.6438 0 0 148986.1797 1016642.359 1849381.25 0 0 162396.2961 0 0 1815259.366 0 0 765693.61 0 982838.7324 363839.0443 0 2357418.317 0 0 196433.2047 0 0 0 0 63799.71359 0 0 0 0 0 0 0 0 0 0 0 422590.525 252208.7979 0 197333.5413 101982.622 0 1919075.1 0 942188.3066 0 1568057.784 398063.0571 0 0 149099.3528 857162.9163 485455.2851 1348849.132 0 0 1517211.629 0 153270.6474 337642.9641 1084731.276 0 114972.384 693995.5934 462624.0889 0 0 672494.1172 30917.23732 0 188903.9931 0 2050285.55 0 0 0 0 0 0 0 0 0 0 0 0 167914.6239 373401.7093 160641.384 0 1248555.246 294664.2812 139601.2764 1507560.522 0 1196822.128 0 322742.6197 226072.8029 741070.3732 297545.3656 773312.9242 166510.8509 0 0 0 440931.9834 2306514.492 148348.5565 424957.6539 304641.5637 2946840.543 0 209179.112 2225489.782 215050.1491 434678.5987 321949.6607 414873.4659 1541281.17 229025.0704 973133.6239 496193.8992 0 0 0 0 0 0 0 0 0 0 824809.0646 65187.88778 440527.9668 223545.5189 828943.7829 0 0 329469.0164 2483714.931 1615865.396 0 1904973.462 0 799020.431 250987.6435 281303.3626 682083.8988 0 0 1268371.897 307363.2844 630223.4535 101666.7449 109018.8745 2318626.616 0 530018.8075 1593461.822 0 0 0 456422.6048 468973.4021 469848.6981 1291204.103 0 0 0 0 0 0 C17474;C18842;C18843 Methylophiopogonone B;R1128C;R1128D 2M+Na;2M+Na;2M+Na Multiple NA;NA;NA 675.2213 23.7 4;4;4 675.244_190.7 0 0 0 0 777766.5455 1045486.291 0 0 8594744.7 0 102201.9418 1438713.959 937731.179 0 0 228075.2053 55318.3079 0 0 0 122068.3516 341217.095 0 145242.8297 673671.0647 716517.7264 279722.2707 261750.5666 0 538912.9512 410228.9631 0 707082.8651 237046.057 92869.74927 1716230.795 0 215352.2761 0 504325.7933 0 514597.7829 0 0 711604.7361 848440.448 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1226587.819 0 0 0 0 161614.4776 239982.3129 0 0 489114.952 0 0 2227737.524 887832.0141 0 0 0 1044988.991 0 0 176376.0262 1585685.654 0 463487.7201 653486.4942 178097.7807 0 1599842.032 0 377073.6658 1015283.247 1243807.799 0 0 0 0 0 0 0 0 341468.6336 276520.9707 534933.1269 0 296431.4489 0 0 9406273.383 412541.4249 0 621170.3574 334445.1966 330397.1161 0 286376.3317 314122.2388 316058.8239 311492.7435 385919.3192 0 282029.409 270329.1249 1413193.863 598885.5728 265853.3209 654230.4899 1561601.176 905142.3879 768305.4875 417533.744 353820.6492 0 629259.5893 273455.9318 0 260900.2006 0 284819.4615 439258.2612 429408.0475 0 0 0 0 0 0 0 0 0 0 0 0 901776.4057 0 0 0 0 2406763.031 0 2645330.552 1396770.799 0 0 6233256.133 0 0 0 347442.537 0 479298.1026 0 817807.5674 1972003.359 3134365.098 423464.3353 0 0 63374.6509 326248.5077 668443.6524 389788.7752 3502678.703 1556674.911 146360.8527 392358.8584 0 0 0 0 C04886 alpha-N-Acetylneuraminyl-26-beta-D-galactosyl-14-N-acetyl-beta-D-glucosamine M+H Unique InChIKey=RPSBVJXBTXEJJG-LURNZOHQSA-N 675.244 190.7 3 675.2691_25.6 0 0 0 0 0 0 1358325.637 585156.3512 442718.0207 585333.6206 713775.6162 250770.3895 320276.3119 461260.5134 233266.3746 418912.0577 238760.7141 633664.3039 942960.0749 508577.4239 611761.4946 553258.8429 247466.9955 358042.6359 0 0 256119.5327 684571.5333 238973.6685 0 539255.8621 360207.7206 191898.8961 768281.2551 164607.5022 0 506238.1038 560381.4023 1305490.693 554794.3107 518367.259 330187.5051 256821.6755 223238.5911 0 0 0 0 0 0 0 0 0 0 770882.7493 499181.4679 0 764302.6559 1211171.587 702490.19 262260.069 533168.7915 523224.9581 260073.5192 596691.416 1157826 560674.4378 125153.0773 415161.6621 510864.9372 1265705.3 558332.419 0 0 365380.2124 458518.4873 445348.5539 99010.04281 265084.1842 147198.2921 1134024.508 278564.3424 435846.6422 387678.8369 1218101.367 410503.536 183082.147 98700.05575 126249.918 133781.3675 319322.8865 1267492.718 0 0 0 0 0 0 0 0 0 0 0 196801.8621 87211.48023 1282793.305 579909.2142 455897.5718 1178700.266 375351.9138 390132.0644 262253.1896 581235.6173 785460.2092 287657.656 545148.0271 87093.46137 766360.8905 246241.2927 748875.5703 0 0 1244892.534 961056.9697 268022.8216 211586.8463 770259.9436 88602.9347 716645.9483 498403.4949 40422.23776 1275240.501 1307236.703 494379.3739 512048.7713 694354.4812 202331.8313 395029.243 314236.269 422412.0357 0 0 0 0 0 0 0 0 101060.2493 89579.11676 353216.9631 184557.1568 192412.2296 281300.335 994188.7462 159742.4453 0 0 686333.93 387516.416 929223.9718 534989.4538 0 330456.7586 772015.702 336633.4637 636918.9441 0 0 486648.8062 464836.2149 1191075.425 439101.8719 290816.5558 280547.787 0 282533.4159 1765670.431 505927.1645 1339180.743 727567.2099 509603.8067 386241.6315 259433.529 493740.2996 0 0 0 0 0 152062.6622 C10570;C10594;C10601;C13235;C15451 Annuloline;Ficine;4H-1-Benzopyran-4-one 57-dihydroxy-8-(1-methyl-2-pyrrolidinyl)-2-phenyl- (-)-;Isoficine;4H-1-Benzopyran-4-one 57-dihydroxy-6-(1-methyl-2-pyrrolidinyl)-2-phenyl-;Procaterol hydrochloride;Lontermin;Hinokitiol glucoside;beta-Thujaplicin 2-O-beta-D-glucoside 2M+H;2M+H;2M+H;2M+Na;2M+Na Multiple NA;NA;NA;InChIKey=METKIMKYRPQLGS-UHFFFAOYSA-N;NA 675.2691 25.6 4;4;4;4;4 675.3007_24 0 0 0 0 0 0 0 24243.28771 77606.36368 416549.6378 52336.34046 115909.1041 154180.8268 129822.637 95452.55012 81912.291 61663.30025 31033.17508 162205.4709 40786.30865 113374.3686 60365.23355 0 108587.4555 0 0 43944.15865 881871.9211 23496.74002 0 118191.0246 103290.6635 2268591.692 40888.07198 48318.91962 0 44239.88841 99969.65228 140019.7901 415481.4415 62366.08334 63324.65567 52770.16242 97387.75299 0 0 0 0 0 0 0 0 0 0 105688.0078 18610.06462 0 102573.9183 757661.8876 112160.7971 167448.6335 0 54546.21967 3716.008628 123472.5574 305172.4193 128215.982 120988.9072 51752.11315 0 230855.6863 134341.8896 0 0 108959.8471 91731.48491 71468.04832 53647.63367 190732.8546 89279.77692 133706.4069 75009.43544 215244.891 52713.74307 226402.8242 994921.6555 146408.2156 0 32012.92177 39114.74928 116674.4615 1561601.875 0 0 0 0 0 0 0 0 0 0 44178.75774 65024.73924 26633.70752 0 79557.67242 88875.93494 268106.4246 170369.0389 58583.57449 53078.98513 141265.0689 94984.10737 202966.3909 124585.633 130693.8055 108487.6912 116691.5615 121099.4299 0 0 94010.80895 128067.9706 169714.651 131431.0272 86881.29441 115493.231 107304.2707 121758.5117 57061.63947 74281.70466 143545.7625 403452.0615 71692.86889 54737.87221 81630.72905 28861.66355 163634.0899 166740.9137 0 0 0 0 0 0 0 0 0 0 95886.97214 103329.4836 80207.13142 75619.11653 453615.5736 77391.82162 0 0 301259.9133 131599.3501 104753.2684 103621.405 0 77606.35911 227157.199 91251.45818 156068.3011 0 0 103920.6491 167961.6738 188008.4608 115494.1948 103836.3383 117920.8038 132708.1567 92745.89785 193171.4124 96996.57034 299476.323 155701.1728 150409.3799 123994.946 137592.546 134847.6932 0 0 0 0 0 0 C08786 Trichilin A M+H Unique NA 675.3007 24 3 675.3243_23.5 0 0 0 0 0 0 199038.3353 297789.5522 0 553518.6739 0 0 605472.6937 196754.7322 110463.0594 0 109192.0231 404334.0178 401243.4942 91146.51299 58878.4379 0 0 236725.1636 0 0 0 258348.6282 0 0 102167.4435 125453.2007 0 0 42679.55528 0 0 0 23204.17488 500281.0494 291044.7537 224684.7447 24547.88869 0 0 0 0 0 0 0 0 0 0 0 115164.399 104346.4197 0 0 141967.8123 0 0 0 343858.5258 394382.2981 1194984.765 0 0 0 133212.17 0 539555.6481 0 0 0 0 0 61780.5276 358014.2551 107960.1543 649479.2154 708688.9565 408653.7629 305453.3057 1075098.654 0 0 133790.4604 373661.3854 299031.7272 703233.5178 692055.5585 46179.45929 0 0 0 0 0 0 0 0 0 0 257880.8034 0 0 244879.2629 137489.8066 387085.2318 373587.451 92133.77216 385974.6989 108200.4508 215538.2593 764773.4985 0 553261.0451 261178.2512 618054.1453 142518.8257 0 0 0 605776.0955 307007.3373 154679.0341 269442.5299 0 46151.00757 289329.2476 0 215323.2358 261096.0363 122562.7523 334398.1626 0 301243.444 390425.6843 609182.9524 125654.663 204236.8798 0 0 0 0 0 0 0 0 0 0 135266.202 128869.4128 197199.3429 143832.4283 0 121456.3485 0 0 0 125510.129 154412.1286 157820.2557 0 0 522732.5015 141940.3287 0 0 0 533619.0968 148743.2716 535978.0373 190300.1809 285121.7066 208001.9823 0 212234.0511 213647.4658 0 0 0 249086.7052 261959.5229 237177.7557 153100.2785 0 0 0 0 0 0 C08702;C17865;C18021;C20070;C20599 Nudicauline;Atractyloside H;Pheophorbide a;Penitrem A;Pennigritrem M+H-2H2O;M+H-2H2O;M+2ACN+H;M+ACN+H;M+ACN+H Multiple NA;NA;NA;NA;NA 675.3243 23.5 4;4;4;4;4 675.4683_26.2 0 0 0 0 1567701.218 1734392.721 12392372.23 22767914.78 23851177.4 17761625.78 21138000.68 29832768.31 46876058.83 26497917.23 27217855.8 21395604.59 19734826.06 23248455.89 38251274.68 24156530.44 20534699.28 23882410.14 5607938.767 32293489.28 2015082.173 1897312.33 18666381.65 45813093.33 13291642.98 71544231.66 46803854.08 16419010.78 6124207.088 19113875.25 25581831.32 55737854.6 25810259.19 15467136.59 15988900.15 23537085.19 28316679.77 23069231.12 21162817.42 21887547.58 2536133.278 2243914.274 0 0 0 0 0 0 0 0 38478222.72 17863425.95 0 23239249.7 31554942.5 24567052.82 24248816.23 22274503.3 33256375.27 7785265.365 21847695.76 39920964.79 33912316.38 18910317.12 37050172.13 13202943.33 60348029.12 29826437.98 0 0 23688047.59 31522104.89 35413418.33 20594301 24277085.87 16364806.18 37408146.97 20457707.29 47924848.89 24435669 34873497.47 41366109.02 28536522.8 15018838.64 23005031.53 18220244.05 18057836.83 26123953.83 0 0 0 0 0 0 0 0 0 0 23055351.89 32028751.53 14418841.77 14752301.06 35010273.5 55336000.55 59684689.58 26456496.3 26381997.78 16405787.84 27384671.33 31292433.48 35077390.03 24299151.32 25327405.21 41561828.08 30247233.08 31805415.96 0 0 17607941.29 27904464.04 31775960.66 28359901.26 18947352.98 26159629.64 30574907.64 26869831.93 23088008.86 28010407.05 43725692.91 41737315.56 16161296.19 19243548.21 23477576.87 22442703.47 23091740.7 28583692.82 0 0 0 0 0 0 0 0 2809254.856 2647757.396 25054373.32 16803466.71 15347400.32 17022649.03 22769757.03 13488660.58 42642211.67 62121906.72 31085513.35 16297742.81 24739825.66 21051815.94 19300207.7 34251035 62859908.3 24277539.72 34231281.8 2722773.325 3013035.387 26185085.91 22582579.46 45710048.95 21697776.47 26045720.58 22688659.67 29693647.75 21279470.2 56455542.57 24464626.53 27597167.23 26359128.27 38118411.87 20302197.58 16962838.73 10445996.93 3417635.95 3067590.323 0 0 0 6879612.162 C20594 2021-Diprenylterpendole J M+NH4 Unique NA 675.4683 26.2 4 675.5065_26.7 0 0 0 0 0 0 4579067.314 6302228.514 13791973.12 6597603.74 7294975.228 11537769.33 12859730.51 8589605.893 10440138.18 7267729.196 11027910.7 6656344.648 7888201.732 7981707.613 7612486.576 7194981.859 0 12714000.47 0 0 6941096.819 17683879.49 3500745.706 0 0 6735022.998 0 8123508.659 8778457.468 0 6628830.684 7106346.746 5800870.562 11201381.72 10228508.42 0 6151236.901 5236331.229 0 0 0 0 0 0 0 0 0 0 10891723.62 5590844.735 0 5926466.238 10144291.17 7744289.99 7202421.268 9276804.09 11137109.98 3855328.496 5229826.227 12704976.45 6187962.255 7876815.154 11007908.04 6595074.796 19668324.98 10664796.02 0 0 9864217.902 10441445.65 12771503.13 6984602.022 8298826.467 4225168.842 9151271.22 5955624.951 12516911.67 9377538.639 7307362.083 0 8785014.757 9758896.765 6704653.117 4534202.628 5746443.648 6039136.099 0 0 0 0 0 0 0 0 0 0 7493929.859 11244968.72 7855372.619 5152350.468 11255199.5 14786897.81 19401158.66 10111626.22 5715157.548 4260444.932 8351780.917 9116606.458 9888518.035 7307967.62 5779938.572 8480614.827 9665685.124 0 0 0 7446143.35 12607295.98 7952319.86 0 5735547.085 6378579.039 11932603.13 8822465.747 6964081.265 0 14313368.67 13464080.32 5595116.559 5117763.37 5013773.177 6538059.577 7802376.003 10224612.74 0 0 0 0 0 0 0 0 0 0 9568499.245 6543803.282 5318741.354 5363737.235 9445654.682 4388836.027 0 0 12611298.21 7627073.034 7817408.569 6867796.06 0 0 0 11188175.64 10294936.05 0 0 10041499.94 7271861.376 15393626.04 6595746.056 7764244.938 8647180.585 13321900.24 7322617.652 22682427.72 10880107.3 11091446.06 8638724.107 0 7516339.044 7373388.256 4912363.591 0 0 0 0 0 0 - - - - - 675.5065 26.7 4 675.5411_36.8 5526860.513 9266319.121 7790499.405 15506450.69 425146.5423 1039559.458 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 574859.6676 4875435.858 470723.6486 1118443.754 0 0 0 0 0 0 777816.2173 1606831.81 0 0 0 866692.0948 0 1257749.697 0 0 0 0 625145.739 711106.4322 8176582.08 7746563.453 8770848.691 11932178.51 14146305.48 13226643.08 935144.3268 275435.0172 0 0 452050.4679 0 0 414643.6249 1197224.951 0 2359232.89 0 0 0 0 0 0 0 0 0 201156.0412 347672.1213 0 0 0 0 0 0 0 0 0 0 0 0 0 1512716.548 0 0 0 839602.3169 224571.0751 648678.2945 12469473.87 11901350.04 11338466.64 10849530.46 10297954.59 13767594.95 224590.5579 208241.4461 0 0 1236668.859 0 0 0 0 1687352.897 0 0 0 0 0 0 0 0 0 0 222179.6027 116687.0717 0 0 806036.529 0 0 0 2239999.198 1471548.777 0 0 0 0 0 0 0 0 0 0 450245.4554 110946.4888 7716067.615 7564251.582 10931325.31 12500691.18 8590852.167 9043389.295 0 0 0 0 2141062.306 0 0 0 0 0 692846.1628 0 0 0 0 0 0 0 0 0 0 0 0 0 4231809.701 0 1793165.598 0 0 0 0 0 0 0 0 0 0 521381.7991 424707.6721 9610466.549 9759695.155 13075389.14 13025275.65 - - - - - 675.5411 36.8 4 675.61_23.3 0 0 0 0 0 0 44891.26451 109222.8339 117499.7631 0 184458.9795 214530.9076 90068.57641 133296.7444 0 69294.46135 137371.6144 69199.81561 125913.0284 0 0 159089.1059 0 101129.7081 416870.9924 0 256909.4784 217986.1031 121121.9125 0 144082.4117 0 0 675294.5058 64637.75593 0 551231.7472 0 91453.50458 366135.7704 280883.0625 0 58177.6784 0 0 0 0 0 0 0 0 0 0 0 0 325945.8055 0 1083058.198 0 272004.7624 379388.2771 0 211935.7406 0 143488.8133 63630.18058 0 0 596423.2413 437248.3312 1226334.967 175770.6028 0 0 234389.4598 0 812536.6252 0 0 0 4717759.599 117283.0974 162045.4134 285751.1376 275394.4827 269304.2852 640761.8422 195698.9804 0 27864.39415 757496.7478 0 0 0 0 0 0 0 0 0 0 0 318076.1606 400484.2997 278515.2729 565261.7552 140276.4942 193472.3296 214458.103 148262.3979 77857.37852 186072.6094 238693.615 383863.863 886329.9152 232367.1912 43896.2741 179143.1545 2009413.62 135391.9976 0 0 94894.79109 99844.84644 0 72841.21501 176849.6954 66126.3828 3419566.473 141776.8383 173447.5968 19447.05508 201660.2203 167263.4612 208939.4442 106207.3459 250408.862 265168.7473 149745.7114 0 0 0 0 0 0 0 0 0 0 0 435051.3201 0 0 0 0 0 0 0 0 0 409426.4218 69347.5263 0 0 3518917.07 1489841.25 624975.0828 0 0 0 0 215267.8637 938656.7758 0 0 110388.2744 0 147105.7612 0 0 372923.5677 204987.1466 0 77476.31784 0 0 0 0 0 0 0 - - - - - 675.61 23.3 4 675.6344_23.6 0 0 0 0 0 0 254341.595 207612.5042 235462.3503 388922.7821 354262.805 236737.763 283045.3206 197418.7537 337882.2123 210620.3662 236764.9762 215543.2396 273484.1402 361095.103 257034.2532 266098.3884 0 229592.6041 0 0 172126.4013 736776.5198 175887.22 0 447499.1364 180240.3297 0 263104.4033 445009.4052 0 256605.6914 0 274581.6764 220262.465 246056.368 0 185843.4413 0 0 0 0 0 0 0 0 0 0 0 0 355215.227 0 0 596937.3262 236845.551 307525.5387 225604.5319 1023310.112 0 232134.7967 553545.9373 910881.2474 37139.0439 487380.2194 0 1033770.065 695800.6475 0 1508324.156 0 230567.793 245271.6467 0 328145.8464 285812.3879 325824.9758 186057.5796 662452.697 522924.4109 394432.5402 266431.4746 226717.6729 146867.4657 0 316841.9036 163121.2728 734613.625 0 0 0 0 0 0 0 0 0 0 0 572055.6259 0 353364.6612 0 257933.2342 535924.2399 314519.8992 298191.7579 98372.20229 38606.66124 117219.1115 367275.6541 393004.0029 1121763.13 1421184.682 436144.0615 201343.785 0 0 487185.651 319775.1509 343839.1696 170383.0141 268683.4477 500745.0132 555264.2117 0 196347.7323 489436.5892 317980.5253 463360.229 405659.9272 74767.8371 223120.9508 424338.3988 136125.3218 1112667.78 0 0 1634086.685 0 0 0 0 0 0 0 0 285877.6927 152921.0491 165161.7851 352162.0347 0 0 0 279888.7455 301144.8908 102039.7382 66442.64409 0 354596.6302 217134.1729 424343.2978 670032.267 0 0 442842.4411 458048.8138 1014491.118 196108.7232 411482.3309 801673.7563 516181.5946 854778.8219 689763.0477 540394.5521 265840.2633 279972.5776 803916.4206 229416.8249 0 125694.5509 0 0 0 0 0 0 - - - - - 675.6344 23.6 4 675.6706_25 0 0 0 0 4042047.436 3779215.212 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3042390.925 3638153.783 0 0 0 0 0 0 0 0 0 0 0 268628206.9 0 0 0 63212696.56 0 14051592.58 5903206.732 6333557.411 0 0 0 0 0 0 2940053.909 2942495.143 359057561.5 2724810.239 0 0 1878413.191 2268372.501 2228552.108 1977978.558 2678690.894 0 1879435.626 1825560.393 0 2066550.547 2058466.964 1844335.01 2292189.741 4516234.235 3165500.322 2937923.506 2060650.495 1786516.305 1851534.379 40171758 1872580.926 1873768.476 1907723.868 0 1807949.517 1935392.432 1899862.606 2269587.387 1828128.384 3273834.092 19579666.97 0 2604037.729 3385337.232 3155008.132 2880665.619 2566393.041 13141807.16 0 0 12858713.03 0 0 0 9199715.757 9783155.601 10757947.11 0 9336017.237 9509466.18 9071980.224 0 10222465.12 10193760.88 9032819.458 11163815.03 14125806.09 11496571.62 0 0 10783930.31 9662872.449 0 0 10913160.38 9078067.565 9790584.642 15813404.55 9233987.074 9337665.374 9496702.716 9543535.715 9082449.547 8887281.934 9694530.388 9705569.67 10185259.69 13016956.8 0 9088139.347 9373142.865 10268551.98 0 0 25491362.28 11701284.72 0 0 0 0 0 0 0 12878556.95 0 16571675 4824335.11 4527845.121 0 0 5392282.488 5954837.982 4592351.279 4936158.633 0 91988312.11 4476382.529 4749485.654 5013005.335 0 0 4807675.746 4683867.513 7450131.953 4570936.332 6014717.053 24610829.46 4956907.008 6418143.398 5308112.14 5158473.151 6036999.348 0 5391514.602 4694774.217 5163482.636 14256206.78 0 0 0 0 0 17484447.82 - - - - - 675.6706 25 4 675.7166_23.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1131996.572 0 0 0 0 0 0 0 0 0 0 0 0 1316086.386 0 0 0 0 0 1540524.241 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 481047.5602 1156669.496 184149.07 0 0 0 0 497037.5076 0 1385868.319 95056.53705 2078504.746 0 0 394607.9853 0 0 0 0 0 92480.44435 573166.0812 0 0 0 0 0 0 0 0 0 0 0 231754.4921 284197.6886 196373.4218 0 2365179.781 241619.9282 0 416587.8183 0 0 0 0 1566976.357 0 0 374101.7783 274732.6589 0 0 0 289266.3937 421876.7941 0 0 328155.5052 0 463801.6514 0 0 0 1014400.265 571261.7647 331522.6014 0 0 411950.9193 0 0 0 0 0 0 0 0 1382273.529 0 0 0 0 0 1414940.53 0 0 0 2601182.43 1742614.928 287891.1513 0 48676.09099 0 0 0 641127.7053 0 0 0 0 0 0 0 0 26766.87284 0 831483.5454 0 1166501.018 132056.9357 0 796208.2493 0 0 0 0 0 0 0 0 0 0 - - - - - 675.7166 23.8 4 675.75_23.5 0 0 0 0 0 0 0 0 0 0 882007.1918 134671.9954 366999.7964 219140.9386 122113.9424 105840.9579 71132.06793 130374.3059 372350.3917 0 0 87465.37932 0 1326037.96 0 0 427962.1558 0 0 0 0 199033.5754 0 0 0 0 135586.2833 0 0 107980.9547 0 0 329397.2254 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 549394.032 0 131971.5886 717463.6908 575315.1749 0 105547.6665 329527.1993 0 0 0 0 0 329759.5497 313773.2078 0 0 177755.2999 0 578040.8058 490659.0869 538802.1982 280202.4476 293375.3602 0 0 0 0 292433.104 0 0 0 0 0 0 0 0 0 0 64871.98958 158988.433 159535.9862 0 144364.0642 249175.3239 474494.007 162493.8578 832245.2077 0 305746.9662 1277093.147 645682.4484 0 193630.6601 0 79959.15836 1241452.313 0 0 0 267126.9368 0 1048388.489 350197.4433 141972.5398 695722.3051 0 1021714.517 495360.663 403861.6323 0 282198.7452 168476.8252 264356.6429 652408.1364 0 693855.5643 0 0 0 0 0 0 0 0 0 0 152610.5119 1636445.012 0 125441.63 292578.8411 240188.7055 0 0 0 0 108532.4065 0 0 104786.2393 0 435314.6424 495125.082 0 0 0 230929.0405 715603.4654 0 546290.2588 111479.1408 1099467.124 162313.1558 365183.3112 0 595850.6539 381433.9085 339271.3358 600795.1567 258143.6255 0 0 0 0 0 0 0 - - - - - 675.75 23.5 4 675.7989_24.7 0 0 0 0 0 0 273599.4434 555008.8288 288486.7781 265369.5607 0 397175.8214 595646.1671 404281.6941 867544.6533 693130.2507 312074.0682 353970.8893 613558.8633 1964868.502 0 610419.2077 0 377246.7695 0 0 482584.9616 2283310.94 303289.0429 3818013.809 689859.7367 548059.6075 0 503063.7135 774433.5601 3118684.855 1037767.327 373814.753 254475.4194 262074.2001 511363.6398 714182.6026 556124.3199 381219.3757 0 0 0 0 0 0 0 0 0 0 0 1095312.501 0 0 2045685.199 848391.4887 1537851.317 743981.9349 1042660.655 0 0 1637155.402 742091.675 0 601555.9956 809672.8806 630477.2119 1702423.97 0 0 0 897507.3289 1314748.863 0 1113895.506 1432515.905 1478452.27 769418.5367 1662979.853 772276.4104 1502266.814 650846.0866 1860152.262 0 642347.5458 469617.6258 537398.3766 1545236.098 0 0 0 0 0 0 0 0 0 0 615680.5515 357031.4187 0 304922.5499 0 928393.0843 2698020.321 2238565.299 2292591.293 0 233470.1314 1188821.056 631012.6458 999521.6997 554786.6824 1406986.115 2023345.45 1455115.266 0 0 441469.5872 695759.6581 342444.0337 540112.0179 1149352.975 435399.3187 1419515.064 1198878.598 473564.2524 982972.6046 1358560.742 1356778.88 1081763.146 0 757508.9416 59851.98745 1819264.125 592662.5737 0 0 0 0 0 0 0 0 0 0 302144.9065 479616.1007 343392.8322 448707.8695 462242.9123 236464.3022 3691725.844 3626821.452 500641.7813 401875.1354 569926.5638 246463.1007 0 353341.3547 1041138.646 801203.9 670384.9367 0 0 697197.2656 439185.5896 686886.0199 215384.6668 459978.2838 736392.9484 620915.0409 696391.3777 1094146.38 1267188.011 622591.3173 764454.0848 2930095.997 541935.8138 350804.4999 167591.6605 0 0 0 0 0 0 - - - - - 675.7989 24.7 4 675.8643_23.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 941081.3903 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139037.5938 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1054442.382 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352373.4264 0 0 1340615.496 0 0 0 189585.0003 0 0 0 0 0 0 0 889422.4284 0 0 0 0 0 0 0 0 0 0 2785992.79 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188648.8934 0 0 786065.991 0 271289.5973 0 180339.2251 0 0 0 0 213722.2486 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 675.8643 23.8 4 675.8777_65.1 4283728.371 2038409.339 1724692.505 1857735.948 2262932.343 2062919.443 2372735.137 2148138.493 2986589.9 2262388.386 2089270.992 2273526.268 2208057.866 1874247.992 2504633.489 2712618.418 2196883.719 2187763.484 2177696.83 2223796.356 1669960.413 1997587.419 2402095.914 2467631.727 2875605.974 2155677.582 2356561.48 1663188.871 2708901.935 10437398.01 2175142.123 2280651.772 1997253.926 2448273.53 2069063.822 12143937.48 2897873.062 2346106.158 2563757.505 2268514.299 2766103.08 2492273.538 2664017.357 2384214.522 2658244.07 2431198.173 1576579.338 1693547.237 1828678.852 0 899878.3742 0 2715264.29 3346621.85 3231608.379 3676634.813 3662948.27 3661058.339 2587272.264 0 3304977.874 2273072.016 2341988.251 3168750.519 5251627.133 3831498.739 2347283.443 2354729.829 2187797.723 3133046.43 2529437.292 3891306.068 1431897.554 2425107.67 1838453.448 3799321.344 4151847.886 3994963.764 5654674.732 4739224.815 6252876.077 3425773.739 3318228.732 3340355.199 2908359.572 2460766.865 2546172.894 1880954.81 3313523.776 2833828.741 2064328.872 2854498.018 2547117.859 3164005.821 867511.1025 0 0 0 0 0 1652111.349 3255081.027 1542960.116 2047034.468 3209344.736 2221411.537 1712877.257 2047833.345 3142497.108 2777667.681 4079808.609 4776386.599 5863862.876 5049853.221 2558753.037 3232779.787 2506148.17 0 2912091.301 2289349.708 3654673.208 3123945.06 3256715.639 2286118.945 2809609.126 3028204.058 5344865.475 2849371.87 2221966.023 4156544.84 2808593.102 3192214.16 2225516.497 2964836.392 4147516.011 3920623.018 2546121.651 2515933.408 3971475.484 2460088.162 3431551.842 4965822.934 1861989.952 2925936.627 945010.9436 1445611.823 1771211.849 3200965.475 2582383.235 2682254.16 1561225.261 2089000.284 2403074.908 2019541.552 2251256.885 2519464.852 5738342.996 13834460.22 2851952.656 2201613.897 2330542.983 2275620.898 2336186.068 2258750.452 2617415.638 2423113.326 2534698.355 2554111 2788402.506 2881047.93 3297271.61 2428525.743 2863112.644 2494748.272 2530248.291 3950021.248 1975078.6 2225001.568 1261249.927 2347090.265 2354054.837 1865321.5 2934767.288 2678120.694 2894979.643 2786259.692 2464060.305 1418680.774 1515752.566 4503582.83 1263278.834 - - - - - 675.8777 65.1 4 675.9665_26.7 0 0 0 0 0 0 461117.5808 377768.846 913909.84 738424.5909 1129547.505 877958.56 438773.0561 300229.7162 987474.1649 1367530.838 425025.1294 1181866.957 685733.3499 878427.0835 665603.8452 1198015.084 0 909462.9395 0 0 1714597.689 675118.629 586865.0439 8765054.365 2209132.115 1356094.665 0 1063912.215 1372270.655 5473460.836 2313553.831 1074132.57 848916.1077 658911.9187 609026.6743 1002215.721 374250.5621 883167.6148 0 0 0 0 0 0 0 0 0 0 3430442.254 0 0 1518103.305 435722.5826 2247074.841 649178.2039 841058.8765 823785.4018 0 2643886.395 1399245.945 2913843.948 216460.9204 2905460.439 454073.1342 1255389.921 2344741.841 0 0 992449.5039 2824675.871 1250809.781 2661747.953 2911290.398 2772039.951 1811387.148 1851045.752 924031.0087 2981060.84 707613.7105 2586824.475 215572.1515 562195.0325 1315921.115 930111.1594 0 0 0 0 0 0 0 0 0 0 0 0 337462.9162 2543697.54 0 1190107.441 1636123.304 3919765.715 2643560.591 4282498.849 1399134.594 0 0 1298609.986 1713391.479 1058360.022 2202111.153 1726580.669 3107543.158 1511769.824 0 0 0 1390941.006 1589258.215 0 763883.5761 1096805.832 1220488.02 595760.188 1890865.499 1453723.337 1991096.284 3534001.838 527696.9489 1052530.706 2660449.336 998031.3873 1147476.63 616342.1008 0 0 0 0 0 0 0 0 0 0 1139211.562 438412.6067 629180.716 533086.7521 907012.3364 596409.7515 6907029.395 6209434.515 1926839.549 715501.0814 1191289.382 775109.348 0 644565.8992 1636814.766 1212493.089 1158841.712 0 0 1010446.398 642580.3432 1617548.944 1164141.394 786875.8024 988538.4778 1167534.492 603664.2422 1753461.756 1309155.224 1114728.126 857806.5604 793254.0913 994348.9278 744441.8429 519321.0269 0 0 0 0 0 0 - - - - - 675.9665 26.7 4 675.979_66.1 1752530.871 843818.3998 1616541.587 1412607.544 2421102.233 2302480.225 1502278.999 2086444.304 2062320.241 2224813.877 2173485.607 1191032.993 1222972.315 1865967.173 1427592.732 1286628.358 2230907.958 988051.9643 2101818.368 1863004.769 1713427.911 2227977.011 2048672.149 586901.7171 2008846.864 2153167.611 1732920.52 2340140.93 2314709.131 3457924.915 1810677.945 1969618.673 2264655.341 678769.8097 2469576.553 1772415.052 1351594.235 2535179.67 2094488.155 2536271.997 1414951.882 2342105.979 1638286.558 2167731.268 2238280.714 2343183.626 1521504.968 1090383.145 1687526.645 1355029.394 1686366.133 1725365.248 1871929.54 1698106.44 1840924.912 1386473.205 2086280.081 2654531.484 2349330.959 2268997.255 1867234.136 1557777.389 2382103.467 1387344.016 3011892.211 996632.3975 2326412.54 2730440.272 1927397.459 1479624.131 1064295.274 225711.0524 1451634.431 1346486.378 1507736.485 1885877.989 1473631.322 2192963.294 1441844.367 2536298.958 2553078.534 2519965.039 2522865.226 2150911.842 2682807.497 2208806.236 1788397.105 2240132.427 2571383.559 2150475.538 1828492.918 1474154.313 1594205.795 1863095.533 1450977.636 1472969.851 1331569.641 1444789.597 1613142.558 1667306.499 1682842.036 1850079.465 1895229.232 1675549.797 1417178.108 1605502.321 1087355.586 2937161.201 1561903.334 1465600.924 2622779.611 2764934.469 2322517.499 1408306.676 2523905.831 1353898.701 2479778.328 2023491.596 2210255.337 2670298.503 1753393.624 1901115.106 2302429.912 2030326.19 2060500.358 1686267.188 2407674.958 2226289.302 975012.1909 2106630.603 1971417.312 1658636.311 837501.3135 931167.4987 2209406.236 2739247.831 1002305.768 2334408.253 1305019.576 824537.4827 2216732.906 1966732.549 1907934.656 1476525.242 1489622.121 1510116.404 1518565.643 1634614.235 1386756.173 1507086.669 1224884.813 1871978.751 1702629.523 1948649.572 1802905.287 1975225.209 3220164.161 2617438.746 1816141.445 2114921.269 2135522.836 2658418.014 1939519.951 1528890.149 2275623.75 2122000.608 2516505.444 1610770.314 1516426.448 2002364.552 2553925.713 2399212.064 1636413.239 2018112.778 2362577.255 1791023.567 2218842.134 2174592.397 1321526.196 1650438.021 854240.7679 1875268.198 2267880.547 1570520.629 1890939.811 1870732.557 1904131.688 1555111.187 1369407.504 1661960.222 928984.6614 - - - - - 675.979 66.1 4 675.9938_66.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 527070.5125 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349256.7895 713636.6154 0 446082.3811 0 0 0 0 0 0 1094084.159 445020.3549 0 0 0 0 0 0 0 0 411809.892 381208.0429 0 0 0 0 0 0 0 0 0 0 0 0 642749.2748 481853.2455 0 0 0 0 0 3162123.109 0 0 0 0 0 0 268566.9892 0 547824.1863 0 685580.6058 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 596569.0146 1434783.725 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389349.8207 319195.6799 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 434140.6879 0 0 0 0 0 0 0 0 0 0 244249.0718 0 0 0 0 0 0 - - - - - 675.9938 66.1 4 676.1319_24.6 0 0 0 0 0 0 465686.9994 922683.9204 615796.181 590772.9391 452673.0006 177387.0698 694339.6222 363894.8706 251158.6815 349580.5073 271287.2141 398630.45 407320.7026 388092.0502 2697078.375 448746.7006 0 680638.5322 0 0 284361.5274 674122.0805 824125.8241 4369911.607 334694.7306 345343.6321 1546698.927 280542.8035 302398.9666 3483166.683 310576.9953 230257.762 178029.3752 340837.3668 341997.9726 272232.2177 600367.2354 333191.1418 0 0 0 0 0 0 0 0 0 0 1441983.702 245199.3015 0 366415.5483 1477299.602 804161.077 549531.8339 0 0 0 220249.3048 623768.5059 1721667.258 146774.7263 391598.0334 160174.0396 1275363.683 533487.5312 0 0 599738.0528 488641.5581 39365.73197 188774.4514 2079297.324 494531.8428 447599.9802 3019831.785 872781.3756 954765.2033 868291.2263 735543.8147 523121.8446 375661.7337 0 1460222.114 457806.0479 889280.2452 0 0 0 0 0 0 0 0 0 0 326112.3117 688595.6921 417657.1103 651622.1581 830224.6732 2511879.986 1087310.08 569573.715 710815.0432 296490.5007 1095817.636 0 767710.515 0 1052113.194 846000.4354 0 1082619.765 0 0 213972.5985 458327.5986 242679.1496 0 659886.0055 0 647891.5692 1815422.245 862396.4421 406058.8781 900553.4576 1012523.573 524360.2769 447219.6333 339495.4574 1683816.371 1418960.519 551639.6384 0 0 0 0 0 0 0 0 0 0 283382.0011 0 0 281906.9889 322855.0041 113321.904 3079655.41 4000165.25 465559.7739 357988.4864 324984.0769 432247.1476 0 1226868.04 856415.8492 810551.667 277866.5034 0 0 708304.6818 366597.3148 1407337.297 271975.6365 112015.943 445236.5442 426499.7671 344814.5557 1780464.782 915099.2966 877940.9807 655234.49 475230.7983 0 164249.5204 150054.8014 0 0 0 0 0 0 C16373 Cyanidin-3-O-(6-O-malonyl-2-O-glucuronyl)glucoside M+H-2H2O Unique NA 676.1319 24.6 4 676.2956_24.1 0 0 0 0 0 0 0 542540.966 0 235570.4635 427051.4515 0 1066065.163 1962147.276 1929949.444 0 0 0 1696414.933 0 0 2522548.904 0 0 0 0 0 0 0 0 1415200.272 1505412.675 0 0 0 0 0 0 710057.5443 0 0 952794.4968 0 124494.1175 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4355596.658 0 0 345511.906 0 0 251883.6605 319612.4676 0 0 812031.4337 0 0 715534.4643 0 0 0 770002.848 0 0 0 376029.3414 470252.1443 0 0 0 244635.6288 0 523639.8071 0 1913886.174 0 1664453.089 780609.2317 0 0 0 0 0 0 0 0 0 0 1734950.846 0 0 0 971727.7419 2072244.155 0 0 508655.4666 0 437652.3942 0 0 0 564297.6295 4085734.537 759715.1685 0 0 0 103315.2224 505108.3969 332494.5567 0 0 0 0 679626.331 0 0 2255122.486 0 0 0 0 934178.2568 277799.9165 0 0 0 0 0 0 0 0 0 0 0 721804.1931 908020.239 0 638916.9756 160265.8237 0 0 0 0 0 1642691.025 0 0 0 0 0 848442.6005 0 0 3124846.363 2285583.622 802917.9052 0 0 0 0 378770.2941 0 0 995132.498 0 0 0 0 0 0 0 0 0 0 0 - - - - - 676.2956 24.1 4 676.4575_29.3 0 0 0 0 0 0 0 0 0 972510.0099 0 1118150.875 1213572.87 0 0 0 0 0 1042972.83 0 0 0 432750.2466 741817.9044 0 0 0 0 0 21226464.34 0 1601682.325 731197.3474 451771.3287 0 19028885.56 1020123.748 0 296046.0538 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2138174.187 0 0 0 0 2601507.728 0 0 0 2213984.403 2252291.113 0 0 2925710.608 0 0 2690633.499 1767911.257 0 0 0 2037605.928 0 1463513.005 0 0 1535618.805 0 0 0 0 0 1550468.082 0 0 0 0 0 0 0 0 0 0 0 0 2318532.033 0 0 0 4434578.762 0 4830634.142 0 0 0 1693379.016 0 1606252.477 1527214.647 3596330.894 0 0 0 0 0 0 0 1544393.231 0 1146551.411 0 0 0 0 0 0 0 0 0 485790.2564 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348408.6974 329208.9248 0 0 9810947.324 10684868.31 0 0 0 414681.5239 15532301.66 13401460.01 11053884.42 0 920269.6539 0 0 0 483824.448 977143.4532 0 1445485.002 1675926.622 988406.6288 1028876.511 0 0 0 560567.305 579605.3613 0 0 0 0 0 0 0 0 0 C08596;C16746;C17882 Fucoxanthin;Discodermolide;Peiminoside M+NH4;M+2ACN+H;M+2ACN+H Multiple InChIKey=SJWWTRQNNRNTPU-BWRPRJLXSA-N;NA;NA 676.4575 29.3 4;4;4 676.482_27.2 0 0 0 0 0 0 11151057.53 11162185.99 14549863.87 8167780.246 12254537.18 14612134.27 18454062.11 9109643.325 9313188.374 9020479.409 6769788.8 8499375.46 13828645.47 10814427.64 11535216.05 11040418.85 0 19128400.59 0 0 12607368.83 25922248.98 9503586.579 32664193.98 13672465.57 16140873.97 0 8673929.481 15948814.4 0 12583269.52 11357895.63 6893356.712 12402167.27 10884303.9 16262459.33 7814475.307 16239885.89 0 0 0 0 0 0 0 0 0 0 13945092.37 6982615.076 0 14073588.63 15078106.07 8417800.848 8488540.871 8354988.612 17036485.22 4602151.61 8770531.723 17071909.11 13363045.8 11306128.93 19611558.29 8808275.509 32212822.96 18230474.74 0 0 11850862.16 22108680.22 17712842.5 8133048.242 13289724.19 5950957.872 11641777.86 17473698.18 21936962.84 9802548.115 16130698.79 10911195.21 11374469.23 11012005.51 11787979.23 6039514.744 7955428.213 14182796.52 0 0 0 0 0 0 0 0 0 0 9023035.433 13984109.4 6242193.896 6022264.17 16175069.17 27476166.77 29650051.38 11632282.77 7696458.644 6848930.795 14078787.48 19445663.95 19811778.52 8985907.186 14173716.84 24133060.88 12523503.01 12586615.56 0 0 8098563.909 11337219.33 13423448.56 5642469.823 8536157.313 12682293.82 18133929.99 8173370.261 8990227.073 12515513.85 18302796.29 23291276.7 7169676.674 13515292.23 8064413.193 10689508.07 14816379.46 15626000.13 0 0 0 0 0 0 0 0 0 0 14094177.53 10452804.11 7364003.946 8676877.653 12157835.02 7492161.351 15818630.2 40929269.14 19344315.6 9532069.567 13226959.74 12175068.2 0 8344323.924 20611412.09 14110627.62 18452789.41 0 0 13744419.52 10636368.33 16340114.71 11455551.57 13733346.83 14142227.97 15021211.1 11949538.65 20833331.43 12767836.25 11273925.09 11408899.99 13330331.29 13387054.48 8871788.181 7100210.981 0 0 0 0 0 0 - - - - - 676.482 27.2 4 676.5064_51.6 0 0 1637793.394 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6348040.037 0 0 0 0 0 0 0 2103056.261 2263156.092 3473571.672 2254463.304 0 1441033.265 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 585405.1468 1292756.148 2031504.737 2169784.875 1635155.906 2118438.311 0 0 0 0 0 0 0 0 0 15064941.4 0 3785706.988 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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26626624.14 29478664.16 30489243.94 39202485.93 36880046.58 27558489.22 24593381.97 24980509.28 23401584.17 27378218.48 25064201.27 27604710.61 28159189.94 20748638.86 19104707.8 27045993.45 30464183.48 29623275.2 24952015.51 26809379.06 26164361.18 27345457.5 26963880.38 26907709.98 28122399.68 28905982.09 28513368.53 27912751.46 28800236.55 26854721.58 29934761.27 25558131.46 27061980.79 24954094.83 23928696.93 29907995.12 28094014.09 44597534.71 46232952.43 28945821.76 32955283.04 17870878.44 17080960.23 30935057.73 27726317.92 28460496.3 27555439.73 29716529.04 32915343.75 31976530.13 25000409.1 27207390.89 23009808.9 31538548.91 29422555.41 27354171.84 28202739.48 27664454.34 29982852.77 27602314.52 28493285.74 18671416.5 19327316 27748719.98 26271315.92 28500163.5 28140010.19 29721545.18 30228199.05 30651349.22 25145511.47 29890046.64 26887327.82 28848733.88 27902459.82 28288429.73 28257761.91 27843821.71 27192699.09 31696135.77 29905403.76 23691906.15 25515306.85 25485178.31 27203272.91 48372519 36015900.67 26312605.66 29379406.41 15977717.86 18209844.56 30198731.63 22197897.8 25481536.9 25031168.53 26778592.41 24797006.3 31521986.84 30024194.8 27758939.26 27995053.78 30374874.9 31497516.79 27270492.86 28986350.23 27302644.33 26289529.21 29531530.16 16886593.9 17694022.6 31151149.81 31239603.54 29663321.59 22680558.36 25230153.36 33028585.75 33101737.56 30300537.08 26388920.98 35533958.78 29382663.39 28073187.33 28282741.23 32637158.41 28584384.96 30006142.79 23914367.43 24302836.74 26951529.81 31629238.21 46984319.56 41805407.09 - - - - - 676.55 52.9 4 676.5578_55.3 0 0 0 0 8249920.165 5837127.234 6064474.402 6927585.101 0 19826856.57 9009497.627 0 0 0 0 5095932.557 7557806.191 0 9046682.457 0 5149649.997 18599650.98 0 5529162.421 7054508.755 17808335.28 0 6000904.982 7562953.492 4904323.771 5990933.286 7306831.572 0 0 0 0 0 0 5517783.299 0 6389739.375 0 6013568.024 8901876.1 6909320.77 8194596.53 5752317.62 0 0 7078563.421 0 0 5087112.873 3829722.281 8393904.473 12720288.33 22672066.01 6345600.354 7855800.194 6205701.877 7566768.074 7638925.407 8891623.16 8777071.574 7896336.13 7286256.054 6382276.812 7176036.111 8328572.051 6535018.509 7902190.801 6444745.734 4392388.328 4763687.049 7219852.994 10964305.12 14084566.1 6944264.271 5439155.968 7024305.22 8884506.257 18299345.06 7699710.73 4880177.408 7542852.165 7567347.456 12258295.81 6841839.307 7644767.806 9843012.851 10322889.68 6094486.808 7256498.428 4852780.606 4204387.519 0 0 0 8676220.666 0 3608603.828 4256668.848 7696933.696 6158004.764 9837146.904 6591064.356 8721858.181 10959230.04 6080007.633 7320129.43 6745090.591 3376155.764 8424658.964 15323435.63 12374301.83 9153789.752 6781488.777 0 5493737.969 6785602.822 5093077.61 5277676.804 7636260.164 3056172.337 11950914.53 7367907.329 22442117.51 8496275.871 6191440.207 5205041.525 8228219.685 8231249.269 0 15041091.06 5269931.615 11966314.98 0 5681562.948 9374114.6 10731166.01 4637660.007 8314314.607 0 0 0 4789554.806 5724626.342 10171173.81 2615771.591 4193327.476 10011187.62 3260937.936 5143008.484 8326016.54 6045003.512 5186826.506 9763648.548 17672951.21 14623517.52 7644171.869 4053666.209 7798722.674 12984795.66 7884504.955 12711575.13 5464725.966 10585422.19 3472187.795 16709056.71 8192194.668 9794658.889 9307697.334 4053171.388 3394010.418 0 8373278.891 8875026.234 11359397.68 0 11797037.78 7167132.815 8820851.492 11164145.65 8129617.19 8121629.844 0 4353515.865 0 3940820.582 7823690.239 6894548.316 - - - - - 676.5578 55.3 4 676.6334_26.5 0 0 0 0 0 0 0 0 0 0 0 0 608231.5514 0 419423.8693 0 0 0 871867.8869 0 0 0 0 1260459.207 0 0 0 1131059.649 1477380.119 0 99359.23612 0 0 0 0 0 0 0 188807.2724 0 1074732.873 0 789124.1141 0 0 0 0 0 0 0 0 0 0 0 0 1525601.923 0 0 0 235555.7003 0 0 0 0 2271544.999 430375.1995 0 0 0 0 0 0 0 0 0 0 0 0 568351.0334 0 0 0 0 190696.6133 1622237.539 698515.4285 927524.0359 0 0 729550.8824 0 0 0 0 0 0 0 0 0 0 0 0 905411.6719 390681.0905 0 0 0 0 0 0 0 0 0 0 0 0 0 1934086.939 0 0 0 0 0 0 768918.5932 0 0 635303.5763 0 291397.4125 0 2568568.906 0 1643259.998 0 0 0 0 1139437.415 833231.9377 0 0 0 0 768241.136 1156687.759 0 0 0 0 0 0 0 0 393009.4613 0 0 0 0 0 0 0 0 0 3688313.41 0 878858.7395 0 0 812666.1265 0 1533160.593 857891.7223 0 0 0 0 0 0 0 755220.6699 1126469.535 0 0 0 771310.2523 0 0 0 0 0 - - - - - 676.6334 26.5 4 676.7325_57.4 4733138.498 616441.7464 2130036.255 1401416.492 12462175.6 13875972.25 5501651.139 6049785.342 8532613.957 6965051.164 5806020.681 2275960.411 7047159.899 11058242.28 7646999.763 7512814.955 8170701.006 7912216.732 8233618.242 4669607.62 6950097.13 14987379.12 7542608.272 7585005.967 11754617.53 12248965.8 11420533.67 2920885.79 5945566.883 6919588.891 5425045.746 10905574.42 10518257.41 11516894.47 9477462.506 6508060.128 7830361.069 9828854.455 4575194.464 6682203.091 10369165.97 13269734.35 10305095.79 4434204.432 11373985.29 12837116.96 1022929.795 1044735.419 1214187.746 380419.3829 3123141.947 4037828.109 7268514.911 7331002.305 11710824.87 8303950.651 8855785.887 4330050.744 6731402.347 2705070.626 4844384.829 7610644.676 8610276.09 11905833.57 6695057.898 4516093.15 5515395.722 6256846.233 2990981.96 5646317.619 11375829.34 17058177.29 6992056.554 5654722.822 6593098.767 8544054.284 12795872.2 6864846.051 6422679.649 7806962.986 8240910.802 6073310.837 7619945.974 8604421.468 11556931.3 6242114.108 9901490.131 11980196.27 8058171.615 11544164.42 9557813.165 11880144.02 12023650.7 13760746.24 2553591.167 2874128.749 0 0 924877.41 1015868.606 4486329.426 5301252.896 5523736.666 9407041.819 9316992.243 10652562.68 7622329.992 12898750.46 8178971.411 0 11036479.31 3925309.638 11806812.28 6681500.647 6046128.301 9837695.973 6644150.11 6547792.594 9263918.393 5220000.546 5365306.895 5195752.978 8117194.247 9844448.428 4971395.149 7687881.569 8484011.86 11321577.1 11018608.96 6667767.426 9945369.633 7844153.042 11729068.88 10102537.23 11318544.79 8308382.485 7722390.131 10135457.23 11431123.56 13626280.18 10728737.96 10538845.7 356293.1439 509679.8598 1425792.079 1716700.103 3077996.799 2954384.669 5354075.039 5790867.108 9522182.117 6222571.047 6759544.834 11289267.04 7754237.85 7996722.677 9946669.164 6840146.195 3726996.641 5690436.599 13754181.09 5559313.404 11245025.05 10801200.24 6845538.948 6998635.398 9435964.354 5194717.68 5467078.298 10856766.78 10191138.44 6358886.526 3420299.301 4651128.408 12783178.05 14232359.6 6388722.484 5605610.04 20767834.16 6800238.454 7525265.758 8744301.463 8582888.151 6454598.825 14785784.93 9064473.664 9058312.99 3394051.219 2043341.192 1518438.002 5014966.985 C18105;C18106 12378-Pentachlorodibenzofuran;12378-PeCDF;PCDF 94;23478-Pentachlorodibenzofuran;23478-PeCDF;PCDF 114 2M+H;2M+H Multiple NA;NA 676.7325 57.4 4;4 676.7673_66.1 0 0 0 0 782834.5824 0 2218216.41 0 0 0 8046458.427 7472438.792 0 0 0 0 0 2230946.234 0 0 2302765.565 0 0 1375256.683 0 0 0 0 0 0 0 0 1837664.669 1800200.448 0 0 0 0 0 1213522.057 1466103.145 0 0 0 886892.3056 0 0 0 0 0 0 0 1081675.011 1422128.143 0 0 1983199.888 6774900.174 4130576.926 4393362.945 1614084.514 3291963.868 1439380.011 1389171.018 2991338.051 4825477.728 2938214.462 0 0 5116036.06 2542736.34 1907298.853 1413011.358 0 4585239.107 0 1680920.678 0 3101869.778 3049495.136 1859353.925 4477375.935 3404502.302 0 0 5357419.015 0 2923654.523 3357502.415 1265722.656 1489259.802 214032.6184 0 0 0 0 0 0 0 0 0 0 2486497.808 1754096.239 1538196.986 3674659.737 1704261.611 2347601.852 0 5228243.29 7644508.527 1839134.166 2881770.07 1608663.101 1569689.358 2309039.332 0 3393263.762 0 6547862.789 635966.2077 618611.4276 1398501.58 2955373.564 0 0 2177814.126 0 0 0 3572213.373 2818485.927 0 2868760.636 0 1182374.169 3044280.683 0 0 0 0 0 0 0 0 0 0 0 1449419.72 1256165.498 3879302.111 1952736.896 0 0 2769954.767 0 0 0 0 4254485.382 0 0 0 0 0 0 0 1130326.555 0 1679952.008 0 0 5031881.827 10551386.03 0 2087282.548 0 0 0 0 2012523.235 1373661.527 6277586.239 0 1886157.043 1917921.976 0 0 555598.014 0 0 - - - - - 676.7673 66.1 4 676.86_11.1 120695.3008 100439.2546 126527.7153 169249.1836 201803.4017 183589.3957 205244.9533 254082.3631 219945.1604 228668.5826 375786.4725 265132.2216 228515.1502 260382.2746 248513.4897 196582.2337 236778.8961 244232.6534 256934.392 92844.47861 200583.0189 265237.9856 218804.8454 256860.531 200402.8973 219100.5378 253940.972 224043.6407 270704.1984 0 586991.1579 242929.9682 226066.9364 250710.0795 218750.4737 283631.989 292302.0326 401465.0356 563058.0738 288303.7302 256928.8059 262268.3998 251828.05 254873.3589 242381.038 200005.4132 173769.2304 149301.6158 220135.0888 124212.2627 197332.0784 85386.06736 250549.7822 231389.3843 264812.0278 250319.6579 310627.5209 0 299504.1783 347052.34 565102.7729 334071.4353 345114.6714 274003.5278 220134.412 211560.2787 291039.2812 275764.0517 275964.8643 227447.7772 222787.7599 196811.0216 231733.1143 236941.4975 257816.54 591240.8167 244244.6673 248562.9574 257989.1332 229015.3171 253108.2767 227573.3989 239246.746 258446.1048 221224.5895 226746.2986 290381.8612 200264.7069 206769.1779 253130.6701 293442.8422 202463.9962 188840.7826 236791.4798 191857.8871 199095.5152 223163.5325 162804.4676 196722.7726 199889.1027 226305.6063 251993.298 268928.2648 275776.0552 252256.0991 233662.5429 274291.5029 301789.8796 336849.6492 0 179182.9143 276842.2201 283046.7212 286228.2609 258645.1096 253131.7706 253082.9005 324240.6788 299661.7886 260768.9619 319316.2737 301140.6062 274044.1606 297262.9177 330970.7822 278747.1545 296216.2011 386905.5413 272491.0407 218906.2825 254906.0524 0 288841.8109 0 326345.5815 187102.6044 279124.152 276328.0873 281734.9594 300590.5688 215103.8938 272677.2954 164303.4815 183507.664 417899.8716 0 0 180370.0063 224365.6597 240463.6502 224430.0266 264526.437 221230.4693 304490.2863 236450.2863 287471.3271 268256.5865 273747.9538 258636.6907 542523.9939 244050.4528 288187.8874 0 0 405802.4124 275628.1634 260692.2567 163218.834 263957.5727 269210.2605 303738.2372 290294.425 0 300821.0245 304690.6936 278192.576 315755.5395 290168.4747 293051.0685 258491.2562 302814.3111 248516.8206 436234.74 296477.4757 235459.0359 268402.3688 265461.3229 246826.2323 372221.6731 214887.3711 75839.53463 - - - - - 676.86 11.1 4 676.8613_66.1 7987338.91 16663851.01 7318878.907 9293455.428 1529947.845 2517396.847 2625629.164 1723425.651 0 1779504.761 1271005.134 2282792.009 931737.5268 0 1133747.428 664251.6864 1819608.089 0 1887760.235 405922.2445 986764.4619 2724943.606 2143855.509 0 1349932.535 2371986.422 0 1171919.408 830591.1783 0 299724.1228 1008114.589 257531.7021 1924834.543 1284179.521 0 0 1143915.543 1618218.268 1399410.353 1829745.691 730943.266 0 236329.3752 1070457.843 1706070.218 6961390.452 6885239.653 10332432.92 15149515.58 7077221.535 12423396.54 2431902.027 2124187.848 1094283.77 259377.861 3176500.997 1594033.809 2608295.229 722549.0999 906136.6522 803604.9487 1170850.613 547130.1611 2019942.364 1067123.469 666748.4465 2722227.712 1968331.178 1969692.5 816706.2785 2354146.19 1111884.622 2128318.968 1279000.613 1458057.943 439084.3043 264120.2704 583111.0716 429448.1899 1012709.92 1948407.292 382186.4174 1637140.715 1162049.169 747176.7232 1283472.657 1405001.475 682643.6591 447912.038 1219337.847 995238.9923 1146149.716 718248.7049 8033264.793 9403125.666 9633389.314 12466330.19 10286836.27 8441921.78 1888621.791 2276962.482 274852.9467 210767.695 680385.2977 987338.9121 726760.4925 874585.1373 306246.7956 0 2402788.677 2314547.204 753912.8269 628167.8878 407320.4374 2294146.329 1169904.325 2560990.236 824564.369 957759.8415 1339579.362 1265124.423 707215.734 417716.8848 1827108.403 1865430.678 751540.7821 1474249.55 215174.4557 254395.4275 1151869.44 2293423.035 1069633.866 0 533398.2129 0 373946.7592 626708.4083 749202.7241 849073.5454 2035117.825 2165315.427 5726268.781 11011761.61 11328397.94 13324117.99 10911334.61 7388129.369 1795481.609 1572383.832 535829.985 360213.7884 1368143.607 403866.6418 581270.6111 649902.5541 344491.977 1396237.638 0 1199939.057 813924.2266 553249.3769 840748.1919 0 0 2578352.49 565197.4847 1032245.785 1002079.98 1007551.643 627189.9934 1038003.151 500720.8134 1708550.285 491151.7385 1342961.822 753471.982 524582.9942 463527.3881 700247.5958 763776.2087 846471.1446 2384904.324 648404.6445 793180.5795 1477099.989 1106724.908 5617563.496 7043785.243 11504902 7998237.683 - - - - - 676.8613 66.1 4 676.8767_68.6 0 0 0 0 459634.2056 645833.2113 503326.0236 379896.6997 472148.9838 945526.1664 0 574957.3771 0 380755.7383 557679.9484 0 0 481918.8801 562461.2819 0 0 189108.9101 255528.8389 536697.1769 272498.3787 570060.1325 0 0 349017.0634 0 567872.3102 0 212428.2057 222870.5009 649940.2396 1179715.996 0 520147.6242 0 617562.1471 30742.10773 124883.4762 368683.6338 0 674032.7843 464502.8537 0 0 0 0 303809.9971 322675.0668 270952.645 468199.2973 566612.898 368586.2032 497751.692 0 0 779133.2649 532844.9284 468175.134 485396.1665 0 426743.8203 0 515436.7848 89970.86909 0 346043.3481 384271.0044 399725.6343 1044438.776 264265.903 522400.4759 0 279653.3091 452689.5255 477660.7972 301387.0019 332415.2196 0 544199.5336 327611.9796 313439.0915 0 485819.0251 308081.3337 526283.9597 0 236130.4718 343408.9235 366013.736 312768.5586 612342.9643 316167.6911 0 0 284352.2455 397653.2853 271791.0165 238640.196 812857.7069 427198.3497 697945.692 64598.9142 738834.9164 428314.8379 573275.2417 0 528505.8736 0 131337.3871 538589.6181 678547.919 212344.8572 405048.4943 0 439807.1336 683353.9105 213515.6338 337336.8292 295380.3548 449985.5672 530302.439 256675.2894 309196.5283 352496.1132 230796.1613 538206.4434 200010.0401 277046.6755 0 381175.5099 1102768.414 453094.3114 445503.6223 190802.4842 443099.3641 208634.7328 427761.8543 501509.4156 258499.2095 326169.4219 0 0 0 0 184195.0253 586226.3616 313880.1551 522961.1859 420266.7859 482927.0524 199085.6459 324854.4229 774355.5663 1038367.822 0 0 354416.4981 358778.479 549529.2777 1427460.794 589138.5707 0 459689.4023 277433.0746 309008.9436 211494.9552 386428.7716 390337.1397 465892.9556 322803.5966 359510.4548 328530.6843 381248.9106 307653.8867 445322.4673 861705.0445 233488.3704 372858.9289 242338.1601 233297.5638 240350.523 212512.3148 359864.2592 555017.2377 0 0 0 - - - - - 676.8767 68.6 4 676.9014_66.2 1313626.143 0 676071.7208 443839.8266 2907294.449 1356425.981 3716470.783 4606690.888 3846527.422 7223817.244 7529630.062 10664657.73 3571771.288 5063588.615 3710203.064 4498190.298 2581353.943 2282356.033 5886064.481 6984035.31 6152906.399 4331675.948 1337150.503 3901834.199 3439778.844 2456123.105 2047502.191 7504382.026 4601061.248 5993186.16 4086603.594 4678476.809 2277744.362 1668060.386 4908625.317 6302038.25 6253770.064 3971732.687 4373716.776 3658839.685 3379271.921 2097868.86 7746477.19 6886683.392 2008640.359 1769659.182 0 495907.3726 935764.2856 4469415.84 3359473.364 2907428.102 0 0 4025569.705 5232819.164 4107954.767 4699063.417 3321597.411 9522058.624 3922737.389 4521611.153 3808910.719 3762175.234 4378583.807 2437700.55 5786824.503 4026222.448 6629480.567 7985447.422 3542315.356 3595330.811 0 0 5706232.569 6552563.759 2843359.301 6211015.947 5272191.753 3747882.689 4762324.334 4251556.328 6622834.386 6630117.221 3403543.481 5779205.337 6805597.083 2535845.681 5533679.708 4508565.485 2563492.261 4234200.411 0 0 3645414.668 3311240.861 3283740.611 3627203.387 1888769.501 1812420.298 593751.7244 813839.1679 7781486.02 3192373.864 4625222.858 3323634.905 5155420.576 3908757.075 5291728.519 9555306.999 764072.8606 5379780.24 6915219.865 7031322.708 4817282.976 4362665.226 3889065.181 5017780.593 5784513.847 6833452.76 585543.0174 726702.042 5796120.891 1573459.222 2824043.727 6154080.837 4750740.871 1444445.677 7721139.652 4805551.214 5801403.754 4497383.378 6902525.627 3088511.688 6593599.166 4632396.553 6600813.859 3065662.864 6251283.671 1376147.492 2214694.819 1323178.382 2009504.955 1611668.945 3043066.341 2987404.798 0 1053987.783 1140060.442 1378380.188 6282036.99 5856841.686 2769319.637 3964786.645 5187018.085 4997385.142 1696841.29 0 6029664.123 6944409.478 4708363.673 5388298.754 2682612.956 2131022.349 2542395.25 4107108.67 7705745.94 1038601.271 436910.0903 3877433.113 6268096.121 3723379.975 1136330.476 7665287.192 6226552.139 5598950.441 3439192.147 5471151.791 4015535.674 6258678.999 7079816.393 5288470.842 4231161.719 8519452.668 3322376.532 3054952.706 2904651.985 862216.0428 1062026.614 3320000.403 1939785.81 - - - - - 676.9014 66.2 4 676.964_27.3 0 0 0 0 0 0 185329.5614 223571.8372 1655587.247 1085118.584 651554.2051 480000.306 929763.8035 0 103774.6238 479740.8503 1731772.338 0 863516.8916 379236.7928 342554.537 1746909.346 676272.4983 854298.787 0 0 724752.4136 2423035.033 443899.1108 12956345.74 640927.6678 673217.8939 637368.2964 524506.0923 713677.5438 11879296.51 701917.4597 414571.0508 418999.0842 481843.6411 541913.9086 147031.8514 0 466953.9448 0 0 0 0 0 0 0 0 0 0 1829602.135 452580.8822 632217.9116 3329077.457 1690374.615 0 473938.3988 777032.0849 1506485.821 0 717421.4731 2609029.719 2017751.923 249384.479 2215948.882 0 4310638.504 1916902.466 0 0 1137520.325 2801942.505 2616698.231 0 1594924.359 1073647.298 1598547.021 0 2938383.8 0 2693671.633 783702.9805 4857061.184 870353.6187 1936256.939 0 1011093.54 165533.5579 0 0 0 0 0 0 0 0 0 0 1031472.903 1375147.498 0 901758.4294 2038734.543 4685506.152 4895187.312 4431383.223 1551243.591 0 1595138.224 2041092.474 3168170.383 629436.1387 2101281.571 4410511.36 2278009.493 1453373.966 0 0 0 1879430.983 1259288.225 0 1371207.305 945815.7245 1329019.955 0 0 856503.3481 1370537.836 3004472.924 607591.6626 0 492845.4842 1277200.575 1273795.42 2844453.516 0 0 0 0 0 0 0 0 0 0 1026015.601 540380.8506 584794.4385 603177.5718 780182.6184 489840.7784 9490909.058 15959131.21 1030783.779 727363.2331 903920.7583 853151.0988 0 535278.4113 966091.6855 939820.8082 1065140.504 0 0 888431.2834 777792.0894 1186541.678 817036.9991 826433.7223 886343.3272 1039854.521 869987.8401 1326141.171 1001211.179 867126.2789 829808.6349 1057952.357 997906.3902 578279.3116 517371.6257 0 0 0 0 0 0 - - - - - 676.964 27.3 4 677.0407_23.2 0 0 0 0 0 0 0 179140.2914 0 1149876.113 258203.5082 0 0 0 463922.3327 0 161498.1671 0 0 479603.8694 2120726.808 0 0 65626.20635 0 0 0 0 0 0 854590.3475 0 0 133264.8189 0 0 262563.4463 0 105507.7332 461724.5631 308466.925 290062.1477 650962.9641 254318.0921 0 0 0 0 0 0 0 0 0 0 381100.703 1013879.303 0 0 267356.325 0 0 0 1680259.427 0 0 0 603317.5049 985108.817 0 281557.3372 103604.8261 392449.2687 0 0 0 0 112423.492 199824.7067 0 44480.10148 244523.2388 472069.1447 330703.7907 354440.5288 192691.7179 0 153098.0865 0 345365.4211 1127070.744 294651.9863 106793.9847 0 0 0 0 0 0 0 3141029.683 0 0 0 274600.2509 0 0 249305.1045 248208.84 443492.6043 535361.803 234874.9875 0 312177.4074 0 1040447.731 0 140654.3871 0 646915.5205 0 0 0 116983.9021 246175.4668 313318.8014 197959.6357 0 450403.6401 473901.8124 0 180388.5632 139717.1368 676828.1628 669935.6599 0 0 0 306042.6271 103987.8841 726392.7854 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 782129.055 0 0 0 0 557804.0591 455195.7579 323799.9207 828649.5192 243535.5816 743086.5652 0 287288.1533 447391.864 0 231359.0355 0 2182826.841 0 0 0 0 0 0 0 0 0 - - - - - 677.0407 23.2 4 677.1364_23.9 0 0 0 0 0 0 75416.36743 647397.0866 0 302372.9061 1232418.605 590870.4209 823266.4285 1035723.556 521221.8404 198600.0456 611264.4914 427473.3313 1277682.394 507649.1516 576859.6184 612905.6509 0 485146.0704 0 0 235811.7311 514512.637 143830.8396 0 617668.9586 304746.6103 0 134285.2333 1685821.727 0 1188817.174 364972.804 329952.2753 359364.1843 414769.8033 157525.1285 415867.0011 457725.694 0 0 0 0 0 0 0 0 0 0 517560.0842 204549.5383 0 359551.7246 898072.4382 649436.9787 361415.6372 413611.4142 1242303.52 745826.484 159359.321 952015.1828 495584.9149 923109.1413 1489343.844 349572.7492 705233.1535 298753.778 0 0 659076.2568 494633.304 1034098.258 620346.1838 387360.7111 400841.156 370884.9029 237110.3554 419097.9998 541821.7403 567232.8639 837103.1688 775289.4062 231930.7093 379165.0644 666196.4685 364643.2525 929580.7507 0 0 0 0 0 0 0 0 0 0 368527.5522 515158.5733 608565.2846 662679.835 869106.6377 400682.0675 1184453.856 0 271922.7247 140162.9337 813419.9649 490522.3667 284068.733 374392.4073 558979.7045 637336.8021 878273.9981 410329.4493 0 0 105759.2351 230927.2215 562564.1436 242064.7657 1315499.275 549005.7405 802018.5138 897091.6748 179211.1011 237890.6759 1353800.789 1166088.531 685774.9424 448175.2575 0 401297.0818 523313.6964 449986.7618 0 0 0 0 0 0 0 0 0 0 226941.4128 439245.6189 0 190359.8032 267378.2511 385757.3811 0 0 871859.4064 520453.9386 603345.0078 790490.9157 0 0 835940.7269 246278.2555 1043173.803 0 0 647324.3597 888186.05 705086.3683 642530.1918 544686.8039 404632.143 578572.8363 545937.3459 687253.0362 690271.1803 867602.7967 1437762.216 521453.7365 362145.4964 751523.9012 0 0 0 0 0 0 0 C04677;C18527 1-(5-Phosphoribosyl)-5-amino-4-imidazolecarboxamide;5-Phosphoribosyl-5-amino-4-imidazolecarboxamide;5-Phospho-ribosyl-5-amino-4-imidazole carboxamide;AICAR;5-Aminoimidazole-4-carboxamide ribotide;5-Phosphoribosyl-4-carbamoyl-5-aminoimidazole;5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide;Fluazifop 2M+H;2M+Na Multiple InChIKey=NOTGFIUVDGNKRI-UUOKFMHZSA-N;NA 677.1364 23.9 4;4 677.1826_23.8 0 0 0 0 0 0 615658.077 0 4121909.237 0 0 0 958227.1462 0 531630.36 184568.0896 0 1120684.419 0 0 0 0 0 724798.8878 0 0 0 0 0 0 507297.5476 239628.7103 0 0 0 0 0 0 500656.5035 0 1448063.21 0 84222.18515 1271495.035 0 0 0 0 0 0 0 0 0 0 1094048.398 0 0 0 0 969181.2095 595095.8181 0 0 0 2044478.967 1660738.973 0 0 0 0 635229.8456 1574680.933 0 0 0 0 4183496.055 0 0 2456738.572 230512.8508 0 1726362.92 860838.769 700084.6736 481587.0162 0 0 290739.5978 0 557936.4715 0 0 0 0 0 0 0 0 0 0 0 197191.9323 293624.3328 301005.4721 203955.6111 392601.8412 587840.336 417645.7036 9637418.943 275496.4206 341854.455 315118.3133 318445.9876 448891.3632 0 299733.8971 468830.6526 322828.4678 284865.0283 0 0 240398.2941 433393.6135 242900.5486 376513.7135 343085.5694 307473.9619 427510.0635 261672.1338 241515.205 260488.1147 285947.243 267327.1679 404192.6327 314638.6584 305900.8894 471060.1237 0 548753.4598 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 57061.36261 0 0 53319.72705 118522.4062 0 0 7669580.208 3836683.984 1102736.1 166313.6477 0 0 0 0 0 380027.9659 265218.0624 0 0 0 390576.8439 1007386.625 0 171235.7606 0 437760.7209 88767.01241 0 0 0 0 0 0 0 0 C18339 L-Ascorbic acid-2-glucoside;AA-2G 2M+H Unique NA 677.1826 23.8 4 677.2684_23.9 0 0 0 0 0 0 0 100720.4285 44043.22757 872360.4007 924776.5354 0 213722.8792 150847.5736 35580.71243 12493.92314 89382.94876 35930.04874 500111.4502 206651.6953 0 479680.7674 0 0 0 0 62132.36355 765913.4967 443596.6279 0 448903.0883 258540.9492 0 29273.04797 250912.03 0 0 163276.7293 641945.9128 36673.43431 189290.2561 0 206302.6204 178968.1004 0 0 0 0 0 0 0 0 0 0 713070.4972 0 0 0 0 0 0 0 0 0 0 216361.2863 0 742556.317 931700.3287 0 410968.7606 362655.3816 0 0 195457.7039 549705.5669 274260.3486 0 508619.3108 170799.0602 132178.6454 0 445735.1568 0 297657.0549 0 987714.8084 0 0 2451830.533 247208.9256 96078.17468 0 0 0 0 0 0 0 0 0 0 70546.44506 236806.2173 120619.9242 383190.8191 0 379867.5535 81453.89048 1314555.618 112293.3336 71545.98477 397832.8239 124050.0924 189117.2298 0 201589.6736 411119.1345 161694.4514 290300.4404 0 0 506759.021 287900.054 265887.3933 63691.45377 314859.2126 88310.85104 1818155.54 164664.7976 65696.44096 125492.1528 702202.0894 1125648.802 0 433420.995 72007.6354 0 151973.344 240425.7158 0 0 0 0 0 0 0 0 0 0 249029.8675 24415.72058 0 506989.4227 144443.6197 0 0 0 144428.5517 68072.38881 2660126.762 117763.1495 0 248471.725 0 159929.4703 77109.15013 0 0 0 453162.8821 190654.057 74363.76677 197583.5633 81511.13075 603127.0621 620231.589 321256.6545 1499618.787 203529.8848 444426.9778 213330.0898 96718.47516 152977.7388 128610.9547 0 0 0 0 0 0 - - - - - 677.2684 23.9 4 677.2786_86.3 0 0 0 0 0 0 140431.885 0 0 78993.91462 0 52383.69275 0 0 25166.61617 0 112099.6237 0 0 323694.1528 438870.8923 0 599749.5027 171918.363 0 0 0 334066.3706 0 0 212030.3881 0 1352382.846 549060 0 0 602988.6789 534839.9664 55401.90248 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108030.2783 79358.13596 272262.7639 0 172739.9467 93918.18693 0 108623.0053 3663.215706 0 0 0 134745.3292 47286.00793 354095.2763 148227.8189 104338.7093 151472.7942 0 0 258606.1436 194942.6246 232634.05 606151.7331 144254.9094 104393.3385 67412.09283 65434.51532 186857.5011 154672.7003 39314.92291 0 90966.8437 35565.99317 380158.8737 0 208517.984 37012.30158 0 0 0 0 0 0 0 0 0 0 187939.933 289634.0146 125714.0203 35783.69037 223220.1122 109980.3314 66855.80516 47170.86902 27629.22444 0 111581.4587 172026.9566 89832.98578 29352.8764 55259.57313 837139.2557 168284.7628 329286.3166 0 0 267061.7884 91981.66678 0 32155.02225 136848.5352 79319.40101 82767.39717 165438.3142 181971.5285 154969.7244 137576.0686 0 230534.2113 87739.68315 823557.7088 249222.3366 262632.9027 0 0 0 0 0 0 0 0 0 0 73493.9586 128325.1142 76546.18797 67425.22061 73155.84626 66794.75796 0 0 0 84359.1511 91434.98322 53343.84554 62055.17679 0 0 77175.41603 67057.14894 69984.76728 253731.7076 0 192819.4681 187397.6539 229064.9798 66128.73919 116251.6722 137529.3751 82754.18743 82580.93366 85314.06333 55338.03347 65996.88525 70632.84338 80761.06947 70814.32773 119806.9548 406786.8042 0 0 0 0 0 0 C02106;C05179;C07252;C07597;C09365;C09366;C09400;C09410;C09526;C09541;C11778;C11781;C12326;C17565;C17591 (S)-Scoulerine;(13aS)-581313a-Tetrahydro-310-dimethoxy-6H-dibenzoagquinolizine-29-diol;Salutaridine;Sinoacutine;56814-Tetradehydro-4-hydroxy-36-dimethoxy-17-methyl-morphinan-7-one;Naloxone;Ferroxamine;Ferrioxamine;Desferal-iron(III);Boldine;Bracteoline;Cularidine;Cularimine;1-Peroxyferolide;(S)-Isoboldine;()-Isoboldine;Isoboldine;210-Dimethoxy-6aalpha-aporphine-19-diol;3-Acetylmorphine;O(3)-Monoacetylmorphine;6-Acetylmorphine;6-O-Monoacetylmorphine;(RS)-Scoulerine;Scoulerine;Zizybeoside II;(S)-Corytuberine 2M+Na;2M+Na;2M+Na;M+ACN+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+H;2M+Na;2M+Na;2M+Na;2M+Na;M+2ACN+H;2M+Na Multiple NA;NA;InChIKey=UZHSEJADLWPNLE-GRGSLBFTSA-N;InChIKey=MZFKJKOHYACYNT-UHFFFAOYSA-N;NA;NA;NA;NA;NA;InChIKey=JZRYQZJSTWVBBD-CEVVSZFKSA-N;NA;InChIKey=JJGYGPZNTOPXGV-UHFFFAOYSA-N;NA;InChIKey=BEDWWZCYHCGAKV-UHFFFAOYNA-N;NA 677.2786 86.3 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 677.3076_23.8 0 0 0 0 0 140749.7525 0 289271.9521 342169.0412 1080843.751 271991.7805 359851.4523 422652.6872 444323.9184 328419.429 434942.3538 256660.6551 306680.1991 582639.8918 0 0 352680.3659 0 360966.2169 135971.5432 544424.7806 314230.0413 0 225314.5498 0 397580.4808 381804.5813 0 195935.6928 287659.5989 0 458706.3623 222198.3961 259800.3867 271116.945 304952.4082 179469.7143 228863.5943 262514.2066 133764.6488 155059.482 0 0 0 0 0 0 0 0 972292.3832 0 0 20701.62016 612334.9535 251046.7792 339925.0654 0 790168.4558 0 183541.9248 796520.4589 421079.3159 0 494218.0441 207880.6834 962542.0584 239251.4623 0 0 138597.621 0 910348.7075 115571.2569 0 106277.2176 366265.4108 0 425268.4619 568143.3621 628516.3286 520895.0456 332663.3143 0 416008.3 100722.3909 248711.0065 626157.6181 0 0 0 0 0 0 0 0 0 0 136778.6041 470072.9352 178168.5811 0 363948.8277 266748.7643 590275.8951 621758.8591 161575.0977 81810.81784 272836.6082 253304.4903 858577.0141 471874.5216 863911.0108 245387.6682 460778.2448 271348.0311 0 0 419375.1425 132982.2617 520585.8327 396702.6605 438181.3757 321223.7822 547799.0885 468717.0375 224163.8168 305740.5257 655478.2555 492268.3421 466572.482 142025.8599 0 767674.799 330471.3929 589721.2097 0 0 0 0 0 0 0 0 0 0 0 251979.1188 0 303686.6798 248732.8585 553383.0095 0 0 393583.6405 0 101993.2353 517067.7365 0 469164.4575 437126.3135 241587.2375 312000.1282 0 0 308342.143 238623.3838 895820.7393 345640.7454 429506.4306 494522.4702 274646.9122 560265.1832 1111929.651 293879.9856 473946.1265 430851.6818 1063190.471 821650.2571 0 0 0 0 0 0 0 0 - - - - - 677.3076 23.8 4 677.3207_23.3 0 0 0 0 0 0 0 135860.6679 0 0 85546.59174 294974.7944 97820.68962 87619.0614 0 101157.678 300259.0204 39981.77588 46753.17422 0 0 0 0 106367.2597 0 0 0 0 0 0 161351.3452 0 0 0 219202.5433 0 0 33039.76177 59724.15217 0 49520.56187 453221.8515 755700.3928 227686.5826 0 0 0 0 0 0 0 0 0 0 0 0 0 960829.897 0 0 177529.5194 0 0 0 0 248404.4278 479355.0035 84196.43983 0 0 123848.6024 270277.6901 0 0 0 0 0 0 633845.1361 0 434090.994 0 0 0 185238.1524 0 0 0 0 0 0 466963.6488 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292468.805 258457.6932 0 0 536995.1395 469192.4499 669050.4827 0 426313.7462 0 49524.61515 0 0 0 0 0 0 0 948036.5782 445967.6657 0 0 0 0 0 0 705554.7846 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1022585.588 0 0 527093.8553 0 0 0 74922.31952 0 182739.6608 0 0 0 338354.5453 0 0 0 0 1219752.934 0 301271.7975 87259.06523 378119.4267 0 158307.6174 88309.0714 119537.0235 105711.6453 0 0 0 0 52957.67613 449800.2215 0 0 0 0 0 0 C19986 Convalloside M+H-2H2O Unique NA 677.3207 23.3 4 677.4705_25 0 0 0 0 0 0 307388.4714 694462.5073 909665.3018 636414.8815 1003375.657 1022572.813 1377570.249 1397439.172 1137495.628 847342.4164 848310.2925 702605.1673 1932976.749 1438013.573 748283.8041 1258915.776 0 1615758.364 0 0 818570.6743 2097784.01 1176370.089 10376009.15 1993805.835 861080.827 714669.3669 839683.6945 1132489.884 13898704.62 852051.7365 572092.1608 1028137.311 718372.4557 626323.8421 470008.0676 656057.4624 966382.0191 0 0 0 0 0 0 0 0 0 0 1161461.573 0 0 705259.1761 2166171.027 1309225.07 5828044.093 1500289.835 3048534.223 4148054.169 0 4209584.694 849959.7079 0 1980961.484 0 4394433.292 1775953.687 0 0 1760222.15 1122350.718 1803231.417 773341.9737 4290467.869 664050.58 1736895.554 546029.5826 5028784.493 1948586.922 2727554.503 997071.2732 810722.1164 0 1321363.377 3257724.322 1188745.387 1431448.647 0 0 0 0 0 0 0 0 0 0 327350.0693 3689852.793 1123211.171 1628535.649 2353904.828 2575899.518 5576993.487 2748528.048 755951.9711 875909.86 4724126.902 393741.4533 1902418.703 1537738.737 957347.4864 1673165.373 3519156.669 4543960.756 0 0 2075859.451 2534646.988 1368862.857 357137.4374 3022063.211 1149215.949 1311066.066 5647208.334 0 2162285.877 1503259.606 7097902.017 653824.3951 0 0 876753.921 783737.546 3448402.878 0 0 0 0 0 0 0 0 0 0 1036737.06 1038306.823 838435.0779 864020.7283 1468935.226 926333.0209 10785436.77 13750649.86 1590679.447 1284066.085 1172051.686 861537.3802 0 3000888.871 0 1053406.296 1139705.269 0 0 1242420.743 1195433.204 1570667.408 1042237.46 1002341.502 1877017.617 1353262.883 1568085.146 1344314.925 1838000.586 1076390.019 1355677.498 1243556.494 1655434.588 905583.0259 760991.3798 0 0 0 0 0 785504.5604 C08922 Aridanin M+NH4 Unique NA 677.4705 25 4 677.4844_27.6 0 1456070.167 0 0 0 0 629705.2218 680959.4288 736615.3907 667872.7536 854128.8358 899816.1289 878667.7083 1517954.294 729041.1789 770165.1103 677752.6741 741966.2472 783927.4731 721671.9794 713311.8231 872904.3083 0 1112884.82 0 0 939530.7469 1224235.304 0 3084864.206 862176.4357 788971.3928 0 709535.5685 858833.0708 0 1099304.41 1006368.883 658738.0853 835063.8659 746903.204 1996133.862 582992.9647 695612.1801 0 0 0 0 0 0 0 0 0 0 887753.803 468137.1121 0 1282721.288 830262.234 566577.5454 528694.853 513858.8869 956509.4409 0 677726.1068 1454674.022 887927.1172 570261.1491 1281703.067 639221.9206 1926718.935 1441135.204 0 0 935736.1095 1719613.207 1226365.063 816151.3441 1208043.518 731016.8375 923495.1173 851705.8039 1456740.252 1006423.93 876726.6872 836320.1068 543442.808 895373.5347 852145.8595 995223.4998 2119462.263 876220.2848 0 0 0 0 0 0 0 0 0 0 585540.0455 937689.1232 630329.9615 484781.871 1039666.866 2097679.16 2246961.468 972167.0144 900783.9909 1071870.092 848795.6216 1319380.926 1292912.982 1185127.549 782707.7384 1621312.026 639630.3342 1854140.974 0 0 913314.306 1253964.374 889164.9901 573577.1037 740827.0981 510246.4382 1074279.23 840999.2798 762972.7635 867612.0411 1322489.326 1942505.892 686702.1568 628129.2561 396565.9074 800206.838 872892.6998 1488307.698 0 0 0 0 0 0 0 0 0 0 1004475.689 770504.9252 278786.5944 1251219.721 638788.5682 318637.2284 0 0 1698082.493 637657.5771 880741.9026 874725.177 0 0 0 1018064.384 1468809.491 0 0 903667.3126 492776.7778 1321202.551 851011.1186 1068057.971 1131732.664 1325094.862 839910.7088 2347795.397 1262026.619 793512.2455 949454.5997 1135978.869 1047441.799 385227.0857 99034.35728 0 0 0 0 0 0 - - - - - 677.4844 27.6 4 677.5483_35.9 4221140.953 10433554.96 2330133.247 2789895.99 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 971353.1644 0 0 0 0 0 0 0 0 0 0 0 0 2306669.513 2812576.891 6845336.506 5994967.13 5484299.833 2262824.863 822720.7409 668746.9178 0 0 0 0 0 0 0 0 0 0 0 0 1018175.751 1374163.731 0 0 0 0 898877.8196 676839.9656 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1654564.065 0 0 1012095.273 644470.9421 2189105.488 6345010.219 10038521.46 9771692.604 1487246.342 2373852.084 491582.3578 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1885647.074 1275292.632 7569929.279 7497222.85 1435948.475 2240345.922 0 0 0 0 689241.2388 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1996189.679 2436083.895 10506386.96 2404406.875 - - - - - 677.5483 35.9 4 677.6121_23.4 0 0 0 0 0 0 122724.1682 377958.4046 101239.7757 117052.6083 224408.2453 0 361236.0311 461649.7756 154652.2935 153372.0229 204841.2341 114973.4108 246412.221 0 149934.7793 55082.62883 0 292729.2397 0 0 218910.1679 160853.1586 81581.37843 0 134800.9698 290518.6881 0 197917.9214 150555.2547 0 133546.6243 0 50514.61643 103437.5808 263069.1335 73109.68573 0 594707.6118 0 0 0 0 0 0 0 0 0 0 0 138666.7431 0 356399.8267 226283.4989 110618.6922 147284.636 188524.7929 111972.5213 0 74135.86478 95518.0321 91250.02087 97449.99373 166082.9026 187120.3408 241745.9118 344081.8633 0 0 86210.56896 204752.3746 129531.7565 0 131357.9923 134425.3874 228568.2536 76656.9347 261225.909 313021.7442 141914.6786 142906.9789 133007.4955 206917.7396 0 112375.2653 216330.7046 117120.3871 0 0 0 0 0 0 0 0 0 0 13552.01472 218991.3204 361790.9824 125524.1757 259076.7676 170004.064 342867.8114 98241.84781 0 192747.3209 137975.7861 172423.6677 137769.8328 320459.1708 68852.54856 211167.8733 166579.2232 374321.2715 0 0 679755.5146 0 259131.38 78862.57137 125758.8236 55974.68441 63319.81084 153945.7261 215944.1377 0 364362.8527 0 345129.5948 64409.28046 52892.55911 74338.31042 231049.9996 486652.3466 0 0 0 0 0 0 0 0 0 0 113374.1778 110071.3321 0 28607.88713 142516.5797 144652.6069 0 0 43248.03099 230323.5727 192038.421 204654.5699 0 93295.96272 0 138796.4692 445492.7425 0 0 251882.4566 145658.6922 338053.4587 180705.1311 496219.6816 287012.4688 125867.2716 113083.5755 270873.4182 0 153301.7335 58887.24557 385029.6238 350967.024 96384.96513 77816.07837 0 0 0 0 0 0 - - - - - 677.6121 23.4 4 677.6388_23.8 0 0 6417651.696 0 0 0 193964.4937 392589.6467 303931.8884 192875.1759 200391.7456 730129.66 976714.0369 562198.7633 392313.0946 391604.9498 424177.5922 508507.323 775331.4303 358477.9427 293594.3362 260872.1993 0 689598.0149 0 0 377432.7269 496066.0085 219203.0857 0 484125.6138 367652.0603 0 378940.5282 339452.3189 0 286784.3986 300053.8567 224182.2837 507417.7531 283425.4378 249236.0876 192933.4107 326535.5466 0 0 0 2494782.424 0 0 0 0 0 0 1024905.429 348533.6762 249849.2655 238911.9066 305845.5736 943443.56 867677.2434 463087.9643 489171.5646 262680.9432 630872.3942 570049.4328 370620.6606 154744.4419 589947.8198 191609.1493 612836.1643 407147.1351 0 0 170034.0705 628231.9262 623163.2567 355932.9902 419653.1764 326559.7934 504803.7143 241022.2442 838239.1874 570427.8677 873810.9981 324742.1265 676054.6295 294411.5858 691388.2122 289125.8255 454495.4547 453579.3849 0 0 0 0 0 1911630.191 0 0 0 0 0 311855.0998 0 0 472288.5786 665783.9037 927884.3524 526011.2846 241679.3285 189791.2933 279551.7896 403367.7838 476538.3853 692334.2107 548968.5661 718292.4894 562752.4938 1030958.16 0 0 498589.8945 536939.9095 510223.0947 296104.6826 747398.2306 224285.8017 809309.1184 658107.5796 146810.2763 726343.4564 845223.1841 3274273.315 286903.5774 816571.4853 0 838895.8825 481835.8044 426714.7401 2451791.182 0 0 0 0 6190869.446 0 310750.5714 0 0 303088.2687 272019.9243 265110.8367 255565.6189 421749.422 271163.2739 1121126.767 0 444176.2596 327709.0628 372723.7736 366930.66 0 401487.8632 842817.2322 318483.465 812596.9595 477999.2436 715701.0989 547965.2758 648802.2183 830424.3566 321114.693 365493.5952 383732.7728 533973.3194 373146.5838 591737.5371 569802.7526 523739.84 387745.9164 601350.1594 474446.5343 339846.7816 230770.7986 0 0 1248231.258 0 0 0 C08316 Erucic acid;(13Z)-Docosenoic acid;cis-13-Docosenoic acid 2M+H Unique InChIKey=DPUOLQHDNGRHBS-KTKRTIGZSA-N 677.6388 23.8 4 677.6754_24 0 0 0 0 777911.4565 449358.6924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 747174.0128 370203.8767 0 0 0 0 0 0 0 0 0 0 0 32286797.47 0 0 0 10173427.53 0 860807.7872 1086987.71 671519.595 0 0 0 0 0 0 0 0 38024024.91 378611.3927 0 435598.8953 387301.6625 365388.9647 498857.7187 405527.824 409672.1236 0 440378.445 580540.7671 465111.2922 391652.106 487799.7073 348024.68 448305.5878 487009.8963 321680.1711 0 382962.306 391728.118 518725.4205 3004005.952 410323.9103 372001.729 448931.9118 437243.1603 453426.299 0 512844.9649 438363.7035 441946.698 0 1244465.499 414455.1498 388941.0417 561606.9139 0 0 0 0 0 0 0 0 0 0 673346.3874 1343855.481 833813.3567 409267.6547 827143.3572 1510077.627 966495.111 1821276.679 1288662.744 897451.5606 1636945.384 1269705.333 1551493.851 1420982.285 692606.4174 2172039.091 1835221.916 1273363.075 0 0 413417.6359 2023345.623 1661226.101 537732.8672 883362.3669 635114.2411 995842.1802 1106072.862 2285357.879 396898.2033 1918966.09 0 1029560.583 594026.1772 361148.9253 913782.1466 974757.1492 1368599.802 0 0 0 0 0 0 0 0 0 0 937796.7735 1249763.346 1541813.384 298842.876 614971.4812 612306.8444 0 0 1721591.226 644918.0989 644149.9036 1079745.223 0 4169151.074 996053.5319 896550.7962 2535392.088 0 0 1105483.014 1099102.184 2608130.173 959429.7245 664486.9312 2075720.151 1224691.064 1317124.063 2590843.829 0 1102234.757 1214987.887 1576233.341 840375.0541 547066.1381 0 0 0 0 0 0 0 - - - - - 677.6754 24 4 677.7531_23.2 0 0 0 0 0 0 0 136656.2011 0 0 283236.888 0 306593.734 105590.7625 531130.9566 869353.1891 263844.1904 186183.961 0 200705.7035 0 408105.9861 0 630296.5389 0 0 0 469752.6299 45660.71686 0 289259.3969 971300.0096 0 113380.5868 69862.91963 0 311572.4368 120442.9034 224406.6268 53461.48423 1623221.343 0 79646.0769 0 0 0 0 0 0 0 0 0 0 0 228566.2829 69786.78634 0 0 1800923.058 315344.4217 0 0 46800.46081 0 0 431192.153 150774.3994 111573.339 353078.7859 194903.2133 347010.9702 279913.4417 0 0 349110.3327 393136.4713 338329.7504 424093.596 137065.0767 78785.8346 0 651855.8274 300386.2141 396285.5151 146754.7747 110473.6492 363159.5807 308842.4785 188859.8204 49593.62982 76743.29238 576789.8256 0 0 0 0 0 0 0 0 0 0 175830.9881 110114.3073 362394.5921 0 516094.1264 301922.7284 278527.6991 316208.2762 0 0 319044.8395 168863.4498 680902.8423 0 684966.647 447012.6074 385318.2437 249522.7622 0 0 259501.9019 204286.7088 0 193313.0532 115269.8274 341828.6188 321946.5976 1407448.299 0 0 623798.1875 0 281503.3445 0 0 569774.2799 0 441307.476 0 0 0 0 0 0 0 0 0 0 155226.5507 2429392.531 279441.24 0 123511.2515 0 0 0 372891.5775 208115.2318 146629.3168 207059.1874 0 196461.9095 337118.7342 180713.658 146516.6103 0 0 142520.9334 147821.778 288575.098 0 245044.1438 371991.69 227904.1546 324322.246 415576.7918 228411.6646 505046.5608 188193.5316 219404.4085 269700.8403 128534.5204 111286.677 0 0 0 0 0 0 - - - - - 677.7531 23.2 4 677.8027_23.9 0 0 0 0 0 0 148451.344 254432.3611 574001.88 566766.634 557486.1591 453632.6341 705276.4729 693823.6512 634927.2247 631854.417 543596.118 575641.1126 1040256.658 631685.2814 620762.3826 378543.8655 0 582857.9203 0 0 344141.2551 635008.0694 132910.0145 0 927942.4514 490754.5339 0 584264.9017 597138.7107 0 417295.0697 305404.5888 425296.9219 510997.2663 631675.3531 288912.6249 345177.3438 362792.6234 0 0 0 0 0 0 0 0 0 0 525273.2033 298663.8495 0 480816.0922 546154.7235 435248.2948 504059.5586 439854.1672 944903.1509 424198.4337 601567.3105 654530.5176 491238.0061 280139.0234 541266.7769 285177.1211 893148.8772 684313.9026 0 0 312605.6658 533732.6473 711895.0701 401888.778 507962.8717 466104.0559 762357.9199 283266.8643 697982.9133 458805.6575 696413.4317 1086399.95 461075.5357 289970.8369 390794.5822 432800.1507 415919.8817 541858.731 0 0 0 0 87381.03965 0 0 0 0 0 275172.7646 792432.2542 306530.1997 330163.2236 496401.1503 770133.2205 667256.5172 575528.5429 345450.0638 330782.4748 748882.3444 384560.903 559843.6801 1137575.184 475948.5254 828295.5695 485439.2997 396717.1365 0 0 525466.5678 407060.3661 509972.3651 571801.375 428935.8508 499989.0261 552889.1574 613533.8689 259616.7944 443871.6244 620475.1558 708939.2189 443759.4343 289339.28 411510.1514 473520.6823 957132.9251 724442.5607 0 0 0 91389.22741 0 0 0 0 0 0 371539.3572 367901.3236 299775.7984 420380.5973 358417.4708 489279.5242 0 0 548720.5414 557038.4638 496038.6117 462051.0461 0 266357.4745 604338.1643 601899.8997 503357.1652 0 0 497783.9353 367255.7569 932318.3975 492456.9759 527034.8383 570914.5766 632600.2259 718054.9128 849373.7883 492685.7629 921838.9357 357898.9871 946932.9454 541217.0031 286604.6579 122414.8932 0 0 0 0 0 0 - - - - - 677.8027 23.9 4 677.8755_23.9 0 0 0 0 0 0 201111.4544 159402.6662 299775.2079 0 405661.299 376664.305 351371.8296 400057.4935 902538.1194 187852.7968 185216.2412 218680.2567 340989.8957 554834.1237 0 285536.6431 0 512262.7771 0 0 261806.7605 679964.7236 284352.2136 0 411164.8728 168470.4692 0 249007.2633 649814.7108 0 393786.2993 211220.7508 152457.0248 414288.2939 553775.3369 151407.7671 413227.7424 333623.9159 0 0 0 0 0 0 0 0 0 0 222376.2258 279236.4951 0 400893.9608 335700.8796 589901.1814 319474.6168 202997.5157 363546.5929 234512.5841 233724.3677 618162.4275 258483.266 327777.7479 299302.8828 109685.3223 573776.0846 340736.6019 0 0 118372.215 338392.2278 422064.3949 344702.9752 371529.0864 151393.6943 254506.8597 416883.1943 693124.7097 309539.8717 467568.9975 593980.0078 382210.4529 344603.0634 233397.8777 218791.1059 298074.2602 552123.6493 0 0 0 0 0 0 0 0 0 0 356617.3592 388162.1091 117378.5518 122664.3842 265497.5204 472146.0653 1069007.231 371126.0627 714319.2231 294720.625 260986.5643 407912.943 552393.0643 175245.7537 392055.9723 383705.9121 616794.3251 289574.3229 0 0 456435.4699 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440089.7231 0 1233065.286 627757.1603 0 348506.5491 683433.9785 0 500845.7967 280646.1796 299955.6653 547755.5445 1239957.571 145220.1158 506464.5605 472051.7601 0 0 0 0 0 0 0 0 0 0 527359.4033 123385.2033 0 302754.6783 663709.8332 843761.3382 401587.4991 389194.8303 429731.8263 409523.2766 359026.6978 1337028.101 608787.7496 550376.7361 892473.905 7445.452467 1765963.717 1043883.292 0 0 603368.8603 866160.0419 907238.77 1110516.642 953467.7184 1010837.326 372795.9811 607818.5327 922396.5946 699439.6639 996738.7976 926334.98 703737.1116 353178.1264 538216.9556 250239.0021 395532.4042 1133846.585 0 0 0 0 0 0 0 0 0 0 365239.4733 461888.493 589420.4341 204556.2924 584958.8908 1299374.765 1269012.517 1046489.166 217290.3683 421400.5144 723888.9353 634951.1635 503445.4029 422397.8006 1008031.199 973769.0751 1119725.715 654850.1446 0 0 693971.5002 2297653.218 577707.3983 871950.4887 440279.2216 497840.9843 552620.0772 225506.7725 440269.2603 549466.155 1377967.657 918751.6756 278113.1379 370892.1663 262441.991 485264.3746 553760.2707 731235.827 0 0 0 0 0 0 0 0 0 0 503237.5982 362546.7295 282364.7068 379185.5107 519439.3537 339781.3277 2590021.07 3731796.245 1167746.264 520005.8761 482136.2398 498810.7513 0 511539.2269 506836.2442 595928.3444 598143.6267 0 0 663666.2887 499000.969 1017478.213 511505.1488 730265.4053 575619.4564 864177.626 433318.4498 879242.2061 0 490872.0026 464113.2686 592163.6451 674191.461 442419.9841 327097.257 0 0 0 0 0 0 - - - - - 677.9687 24.2 4 678.0388_23.1 0 0 0 0 0 0 0 573290.6879 0 0 0 0 484523.8819 0 259627.4956 0 0 0 0 0 0 0 0 0 0 0 0 197936.9422 73358.52796 0 98353.74623 0 0 485675.5776 0 0 0 0 1728241.956 1091034.221 124991.6988 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159682.4584 0 198745.9733 0 0 0 648884.6249 0 0 0 0 0 0 0 0 50302.06303 121010.0097 0 0 304374.5282 0 0 0 0 0 0 453852.7685 0 0 0 734332.3059 0 0 1184372.792 0 0 0 0 0 0 0 0 0 0 0 0 0 228545.2985 0 0 381356.1394 725266.9842 189796.6162 176262.3019 0 146580.503 0 206800.5359 341169.7024 0 257161.5576 0 0 0 489081.7008 0 0 145124.4356 0 332458.8508 0 2858431.216 0 397735.0162 0 0 253629.3486 170024.3657 572715.5013 0 0 285817.8491 107858.5089 470506.3016 0 0 0 0 0 0 0 0 0 0 0 903521.0714 0 2654042.011 29181.94791 0 210515.6368 0 0 0 0 385472.5559 114282.8385 0 92140.11754 144990.6563 0 0 0 0 0 0 0 435827.652 52394.16268 675229.8808 0 473541.2853 0 0 200794.7344 404296.0072 0 0 546229.7614 0 0 0 0 0 0 0 - - - - - 678.0388 23.1 4 678.073_23.9 0 0 0 0 0 0 586321.9323 628716.2745 383049.6184 641236.4699 487961.7321 222400.1205 567851.8692 561364.2355 403223.5166 332465.5125 0 236230.6304 606028.1412 448236.2712 148329.5869 883686.2485 0 433477.2028 0 0 155279.6244 626649.2683 173938.4342 0 494726.6035 249431.6436 0 561528.2592 392638.6992 0 352627.1345 366040.5943 221849.0553 386175.9589 314253.4202 123512.5549 156816.8782 278813.7192 0 0 0 0 0 0 0 0 0 0 294019.616 247741.9952 0 320756.0719 392610.1315 345527.0998 414259.0313 239338.256 326532.9377 223405.5176 163156.9376 870588.635 438677.4431 155363.8909 258787.535 136941.942 664593.5299 385744.8995 0 0 207248.8697 634825.8366 618794.9097 381044.1264 328812.1708 143920.6214 458146.9569 424621.8958 661845.5795 417341.3532 543172.204 411330.9581 362502.4273 283482.2678 381025.2184 287887.1487 401837.5259 480733.2913 0 0 0 0 0 0 0 0 0 0 161785.821 378390.4955 105622.5246 60719.68715 886045.2276 450261.7815 855885.9038 354357.62 301324.4126 290634.9397 394440.3067 416712.2033 421446.6453 617715.8721 593156.5872 503025.0976 419537.9556 496966.7301 0 0 373317.6764 501293.4987 443575.2888 197358.3672 333883.1742 273225.339 439553.2622 299243.4951 175327.387 333005.4201 590517.2462 523330.1522 715488.6044 166870.7974 93698.68465 441934.0588 411309.9225 604934.7427 0 0 0 0 0 0 0 0 0 0 385067.7914 171386.2791 145648.8954 192020.7563 212462.0582 159053.8586 0 0 602236.8171 453471.9904 325707.5541 423604.2958 0 136752.4748 456131.6498 524672.1914 489435.9043 0 0 393631.8946 426276.8335 1037814.55 384967.5643 552379.6827 364522.6228 911512.926 327188.2844 772789.2933 406824.9248 375169.6592 358987.1718 612206.3403 671471.6697 249799.4762 157341.5979 0 0 0 0 0 0 - - - - - 678.073 23.9 4 678.1357_23.7 0 0 0 0 0 0 162699.0949 198238.4538 311964.5876 0 323501.6382 279408.4367 452217.122 250562.9104 262837.8172 384422.0443 311105.5146 216855.0265 311968.2995 263974.8187 199794.436 175294.6171 0 326329.1783 0 0 161019.924 276300.6481 130107.4491 0 428494.5982 241731.2553 0 278982.0322 390526.7285 0 393900.614 136195.7778 235249.1171 235874.1084 407102.452 199350.8639 95676.5565 300803.3669 0 0 0 0 0 0 0 0 0 0 298091.0553 112416.6895 0 206170.5566 294209.3864 293660.3046 136309.2339 415118.0676 194035.7923 185797.8597 337131.0168 419587.2939 210720.9037 154521.8048 420885.9851 181710.3561 599419.2551 184360.8082 0 0 189308.4198 282825.5582 491179.4468 215283.381 173969.0042 225980.7148 171678.2888 300038.7131 340453.9377 574963.6034 1147900.027 385758.0182 324651.2994 307453.4968 310729.6027 288354.0934 379190.8332 250059.9507 0 0 0 0 0 0 0 0 0 0 160915.6392 148053.7949 84219.48135 232920.7053 284050.5032 662339.2212 439723.6352 450731.4734 398838.8561 68964.89261 347207.6292 350905.7522 562966.8313 150881.6655 277562.2685 129736.2415 349874.1256 424872.0327 0 0 248745.9476 514279.6735 282601.7309 324974.8393 230782.159 264984.5149 439763.6417 370673.876 317346.8706 224743.8843 653936.5212 261685.1077 358040.8325 455015.5333 107143.8432 263077.6913 316894.4383 588076.039 0 0 0 0 0 0 0 0 0 0 138268.2371 223496.0186 53028.75397 0 299034.5834 175594.0651 0 0 244284.3059 0 0 196353.7034 0 314078.3405 255306.912 354362.6833 700304.7368 0 0 791667.2399 643088.425 550147.6035 290322.056 197030.5868 332942.5037 413753.8989 315845.0968 691539.7535 365510.9819 527595.1827 171923.7637 481360.9246 516928.47 254799.0982 91416.81469 0 0 0 0 0 0 C04360;C17458 1-O2-O6-O-Trigalloyl-beta-D-glucose;126-Trigalloylglucose;Gallotannin;136-Tri-o-galloyl-beta-D-glucose M+ACN+H;M+ACN+H Multiple InChIKey=LLENXGNWVNSBQG-UHFFFAOYNA-N;NA 678.1357 23.7 4;4 678.2721_23.9 0 0 0 0 0 0 0 144712.3704 569573.0348 528700.0862 652483.9699 984132.413 660652.4886 904504.1058 576386.4755 1510278.263 416207.0227 1105978.272 1561373.617 148705.3506 0 147078.1455 0 433487.6339 0 0 818938.3807 1223770.227 802195.8247 0 1815851.448 515549.9084 0 256000.6351 690840.0091 0 270944.9713 418688.874 622027.1011 375723.1326 272116.4222 599509.5913 117883.7929 506307.8447 0 0 0 0 0 0 0 0 0 0 506900.2633 229884.4411 0 830828.5658 721792.664 426383.7371 400725.9897 453135.1981 551404.1721 356427.4886 490342.8523 604795.5553 645035.3206 537231.3132 682443.275 237521.5235 502225.0282 886447.1322 0 0 406309.2706 441178.8932 693475.107 418643.6748 548682.2433 238482.8539 1204824.456 484710.7042 790116.6939 524420.9372 390401.2132 584357.2078 366988.0423 348033.9315 320164.4616 354215.214 598890.0824 351621.9411 0 0 0 0 0 0 0 0 0 0 648502.5797 347549.2757 95112.47723 130008.1523 1143811.924 684223.4349 2436434.48 123846.093 573912.8607 249936.5625 651210.2019 572789.2895 571532.0955 235857.2616 451018.9594 494405.5504 862712.5072 493238.1081 0 0 740289.4677 957547.6052 781718.6001 305049.1506 894018.4478 234490.557 308015.9812 308377.6673 126796.5138 607679.2714 1119403.806 519990.4878 820083.7825 167947.6838 128888.265 537788.4575 403767.3506 749482.6574 0 0 0 0 0 0 0 0 0 0 528999.5941 132237.2293 0 239283.5525 485643.2224 156147.7459 0 0 1266980.471 512873.8231 230816.2122 413881.765 0 75962.92974 726480.2089 196289.2375 598880.3977 0 0 396854.5469 424165.0182 1595439.388 462201.022 926979.0181 459011.8272 536312.505 1501467.919 537282.2117 734539.0481 486946.4856 294777.7942 1040874.862 1600250.625 403097.825 144206.7377 0 0 0 0 0 0 - - - - - 678.2721 23.9 4 678.3005_23.3 0 0 0 0 0 0 0 235298.2024 96781.93638 270743.949 0 207554.622 471682.4527 0 744424.6297 0 0 140639.3024 136064.6753 232855.48 479388.8008 0 0 702618.714 0 0 1153206.623 430083.7184 197332.0971 0 0 420881.8279 0 403710.7717 287329.2792 0 132751.0456 99058.65905 347511.3396 107059.0065 122545.7026 624502.1444 139372.0323 143580.0238 0 0 0 0 0 0 0 0 0 0 361180.2915 0 0 0 0 146275.9952 560658.1858 150416.2964 0 399635.9597 0 279604.6329 197223.61 0 0 180831.5255 579500.9414 0 0 0 241678.0154 778878.5581 636580.892 1442476.011 0 0 0 659824.2304 0 40729.90711 908396.3331 0 0 470870.453 0 367494.0072 0 755829.1735 0 0 0 0 0 0 0 0 0 0 0 780731.6008 0 0 118709.4567 797281.6867 0 481854.8696 349889.1572 353317.5062 631396.9119 0 0 242510.8186 298634.638 1431399.97 945989.248 180259.5465 0 0 259087.0186 0 0 645910.4899 330308.2798 0 452816.8003 631142.0074 0 0 572801.61 1097026.418 487187.9868 0 291443.9137 809525.2891 175611.6313 56325.66534 0 0 0 0 0 0 0 0 0 0 0 0 0 228708.2628 562253.218 0 0 0 132107.8156 0 498377.3703 376796.8943 0 0 159890.2032 576901.3343 0 0 0 376240.178 270292.1878 799567.7241 553777.9077 0 0 148247.5611 0 863110.071 0 292219.1373 589119.9992 598570.4224 0 0 0 0 0 0 0 0 0 - - - 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2910237.306 2384649.734 1696553.31 2134795.513 2749651.717 1758728.93 2312502.193 2127474.075 2139208.679 2433334.835 568058.2441 2593593.421 2364973.523 2640768.399 3787265.589 812810.223 1921456.194 2325792.756 1655729.219 3658892.481 2453185.776 2060102.08 2077725.827 5122685.41 2235306.551 3677597.832 3536834.266 2475217.152 5719978.161 5835062.552 4092045.976 506081.9644 0 0 3680323.068 0 0 2127726.776 626089.7248 690622.8154 3914869.516 1644219.054 1954564.119 1340136.865 3031775.937 2055794.059 2212779.593 0 380101.6209 2239966.4 2401964.748 4045043.213 3114468.034 1277561.256 1313370.45 3976240.485 4732536.551 4020219.3 2457056.894 1709592.445 1715407.87 3673310.751 3393528.194 2002286.839 3648042.768 1910302.143 1719046.919 2288904.393 1839132.172 3319852.782 4229737.904 2371432.199 2781821.409 4785013.085 3486093.708 2352149.73 2024690.841 3438379.201 2997361.284 2959983.592 0 0 6825446.431 498191.2167 650208.2739 502519.7455 1255663.302 1448771.55 3428549.623 2303602.819 2315244.91 2979801.636 2519081.522 1983993.552 6701279.183 10999434.26 2465450.655 2050350.589 3423699.088 2130845.026 1456175.044 2744924.54 907748.3908 2256375.245 3214595.719 1217930.994 1713048.457 2331235.418 3055675.268 3337649.075 2111065.289 3361713.528 3372460.052 3469423.191 1783385.538 2225645.198 2089753.114 2362952.694 3408209.255 2761241.05 2422939.872 3599868.512 1562623.072 2028036.629 1653277.46 665342.4157 428074.0646 918071.1985 1609386.864 - - - - - 678.923 59.5 4 678.9677_24.3 0 0 0 0 0 0 0 355006.1946 0 0 0 0 1030069.012 403656.1021 266414.3961 407016.8959 351581.953 628608.7459 731192.706 0 0 0 0 583910.2071 0 0 0 1270593.902 0 7797765.966 739445.1942 440167.2677 0 577105.6279 418626.8434 2845767.583 272290.5983 0 589697.4896 533776.4524 499949.7351 219849.9333 218080.4315 0 0 0 244657.4153 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2615226.16 0 0 0 0 0 513992.0657 0 1398898.846 0 0 0 0 1413730.934 587106.284 0 0 2063668.996 2035633.211 2244031.175 1926675.581 634603.0791 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 428896.9399 0 0 0 1982850.65 0 0 612163.7669 0 0 0 1987824.832 2069987.197 0 0 246313.128 2283198.695 0 0 0 0 0 0 0 0 2872395.26 1194861.17 1383895.057 2018925.159 2545961.744 507492.7598 0 0 541283.0719 206245.2483 0 0 0 0 0 0 0 0 0 0 0 0 309931.9309 0 0 0 722758.3124 0 6382785.489 0 732442.5994 0 669264.4265 0 0 0 1566625.489 784781.6691 578295.4965 0 0 1009302.204 666694.1136 1465584.857 0 1005623.399 0 0 0 1174339.104 0 560029.5154 144144.455 1158726.469 1955969.222 0 0 0 669976.3264 0 0 0 0 - - - - - 678.9677 24.3 4 679.0938_70.7 1718801.926 0 0 0 569334.1065 929456.0146 2005973.088 3791770.433 1982711.141 4771877.205 4781112.046 6949320.559 1370389.158 2437906.712 2818050.241 2466275.783 746758.0528 1795254.923 2651280.055 4708285.132 5894728.655 3379217.332 1509159.435 2826985.857 415285.9285 828761.9375 807262.9776 7961333.073 2580371.913 1758338.734 1345804.421 1635462.087 1440226.288 2672915.874 2217547.79 7607126.691 5774771.442 1962985.042 2962213.702 1860190.904 1047286.836 1585615.174 3030375.336 5417551.141 280963.9862 509458.7614 1317374.325 216904.8366 0 0 0 0 0 0 2573688.095 3203949.462 2310524.205 1608892.987 2190676.486 8711781.807 1720668.15 2811893.28 3009142.528 2441120.064 2669308.33 1198596.178 3830784.721 3224364.778 5198914.819 3470236.176 652483.2091 589562.1588 0 0 3375791.457 3794335.53 323880.7071 3253086.576 1968109.957 1050834.114 1675657.941 2321412.701 4080929.267 2669271.033 1190324.704 9793353.829 5109696.29 770890.0777 3088983.752 2097504.453 449660.3183 2639429.992 1398947.474 321957.2833 0 0 0 0 0 0 0 0 4878336.524 1040963.605 813819.722 2019471.665 3021155.592 0 2040105.921 2867156.544 0 5373006.495 1814813.535 5419157.182 3225848.512 2601368.687 1675782.2 3529249.621 6047074.229 5618309.77 0 0 5729315.02 218186.3514 798472.5668 2423084.573 2257341.446 371408.313 3426234.083 4352151.064 4167755.433 1343172.589 2500534.734 1747960.228 5187984.261 3733249.191 4732718.36 1133694.176 4094312.465 0 0 0 0 0 0 0 0 267925.0559 439072.2956 857385.4033 1956085.236 2738087.049 1412337.364 2475938.675 3634237.247 1098525.893 0 926352.5311 3998087.636 5599793.918 751571.3656 3610399.605 1650879.13 1539539.447 559430.3426 1909952.228 5734710.462 410282.5324 626550.1798 635918.955 1699684.46 5826761.286 1976276.975 6940522.053 3553988.761 3137105.696 2911280.739 5108616.272 0 5343777.551 4943349.919 2221374.179 2004356.643 6141471.387 1893274.263 2735230.056 840920.5053 394736.1607 320211.3209 0 2627679.607 - - - - - 679.0938 70.7 4 679.1364_24.2 0 0 0 0 0 0 0 265699.5124 530068.6744 0 404457.8255 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 768856.5567 530907.8611 0 0 0 0 0 268105.7581 0 746512.0516 0 0 0 0 0 30410.61184 0 0 0 0 0 0 0 0 0 0 0 0 0 270022.1749 0 574673.5225 512938.7145 0 0 0 0 0 0 881287.1688 0 0 308857.6616 0 1047660.131 0 0 0 221832.8389 0 0 116696.0511 0 358560.805 0 0 227790.7693 0 0 0 0 0 703125.0929 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1531960.826 1388568.422 0 0 459117.3675 272166.3345 107134.9239 638544.1257 0 989021.9651 292105.8268 0 0 0 0 0 0 232207.4428 0 0 181726.8189 517391.2866 0 0 438439.7526 0 2010227.086 0 0 0 0 668446.3136 306506.6583 0 0 0 0 0 0 0 0 0 0 0 308956.9639 0 0 762933.8509 333165.8827 0 2293405.507 0 244524.2127 1147851.42 0 0 403581.5135 0 0 0 0 0 0 0 0 0 186789.0404 0 0 449399.7844 0 0 324217.7419 0 0 633461.8639 0 0 0 0 0 0 0 0 C18519 Fenoxanil 2M+Na Unique NA 679.1364 24.2 4 679.1852_23.5 0 0 0 0 0 0 157890.1897 0 170036.7672 0 0 77435.61756 582048.3965 0 0 74664.37289 1004034.774 110711.8375 253682.3233 52403.83506 67961.04204 0 0 518521.495 0 0 89756.05531 279523.5146 886948.6662 0 176913.8345 0 0 0 0 0 0 58828.74214 47687.33628 98173.36295 211489.2416 161883.0341 0 362852.4101 0 0 0 0 0 0 0 0 0 0 278486.7374 253874.0389 0 362974.4677 323532.7728 0 0 359249.0202 0 0 0 264022.8886 444765.8145 525726.8401 785804.3206 0 231564.2967 0 0 0 0 203188.3135 0 0 253729.8914 2315770.153 0 0 556346.0782 276392.4742 419455.9447 360708.9557 0 0 246778.7339 283544.0767 226528.1672 0 0 0 0 0 0 0 0 0 0 0 754303.4622 0 1752866.838 0 312664.4713 724134.2679 0 1022793.9 0 0 467168.333 0 0 226019.4849 0 44680.85161 0 0 0 0 733171.8218 238338.5921 598642.2019 0 448655.6847 266229.9718 221147.941 170867.5131 89741.26584 529113.1201 0 0 0 0 0 0 194453.2865 0 0 0 0 0 0 0 0 0 0 0 0 78320.6009 0 431594.1197 0 192102.1736 0 0 183659.4293 525211.2308 0 0 0 587456.3112 677685.4905 169036.9986 0 0 0 0 573390.7456 122927.0782 0 217248.3962 0 0 180602.3975 2151959.514 0 196048.8277 0 1473622.85 0 0 0 0 0 0 0 0 0 C09479;C11600;C12609;C14985;C14986;C16188;C16189;C17475 Betagarin;52-Dimethoxy-67-methylenedioxyflavanone;IACI;N-(Hydrocinchonidin-8-yl)-4-azido-2-hydroxybenzamide;Novobiocin sodium;6-Hydroxy-2-(4-methoxyphenyl)-57-dimethoxy-4H-1-benzopyran-4-one;6-Hydroxy-457-trimethoxyflavone;2-(4-Hydroxyphenyl)-567-trimethoxy-4H-1-benzopyran-4-one;4-Hydroxy-567-trimethoxyflavone;7-Hydroxy-245-trimethoxyisoflavone;9-Demethylmunduserone;Ophiopogonanone A 2M+Na;M+2ACN+H;M+2Na-H;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na Multiple InChIKey=IHPVFYLOGNNZLA-UHFFFAOYNA-N;NA;NA;InChIKey=ZXJJBDHPUHUUHD-UHFFFAOYSA-N;NA;NA;NA;NA 679.1852 23.5 4;4;4;4;4;4;4;4 679.2194_23.8 0 0 0 0 0 0 0 208318.5128 477080.8434 0 713946.4136 70397.06606 74676.24979 0 0 540891.8491 0 0 501493.8983 111404.4531 0 215821.0228 0 1247232.634 0 0 514115.5274 576418.5423 255045.9389 1488813.686 402838.9356 0 0 38821.63209 0 2416481.402 460838.6838 977010.8087 205299.0672 0 0 48175.068 553566.0978 420649.7884 0 0 0 0 0 0 0 0 0 0 0 211096.2538 0 0 798090.4978 414125.6123 0 407187.8668 0 166188.7658 473972.5253 172514.7621 0 616282.7185 0 521937.9096 656181.8499 249402.9682 0 0 351122.5834 0 486156.6998 0 3557914.358 229739.6501 0 403535.7241 560228.3106 0 660968.7873 534600.438 0 0 419841.3889 705531.9965 450896.1565 601960.1407 0 0 0 0 0 0 0 0 0 0 933843.4945 636384.8257 486813.1358 0 459411.1154 1186226.834 343048.7949 478549.6136 322888.7126 0 0 0 1153722.215 0 617652.8703 1007940.744 0 1632751.817 0 0 0 1739277.471 0 0 330204.775 247551.6874 431616.8066 0 161766.5658 0 0 0 1006684.814 1395261.558 0 199173.6478 131874.5411 260053.0254 0 0 0 0 0 0 0 0 0 0 0 189119.9837 351756.5286 0 326732.1765 80835.16759 2692755.565 2584044.959 53956.19451 302697.6109 612417.0831 392849.4968 23430.82775 87061.61861 1150143.687 295159.9832 194612.2115 0 0 797537.5379 119917.5855 1537042.677 200659.947 317025.5373 0 0 415012.3145 1397696.496 0 225451.3731 87911.85801 0 688243.8723 589608.2085 201907.8286 0 0 0 0 0 0 C09294;C10717 Anisatin;Paeonoside 2M+Na;2M+Na Multiple NA;NA 679.2194 23.8 4;4 679.2744_86.6 0 0 0 0 0 0 0 70587.10067 0 640765.0061 0 1390936.372 0 164693.974 281432.1913 1392191.683 0 0 0 40369.55966 28489.85545 0 0 12535.39412 0 0 0 0 113680.8742 0 149464.3905 0 266432.3193 81945.66489 0 0 570650.5887 2958404.651 49824.90251 386849.7326 0 0 378112.5955 0 0 0 0 0 0 0 756139.0312 0 0 0 218724.6041 208182.3006 207841.6638 0 198778.051 251156.2287 341093.0245 254878.1258 0 218246.6734 574175.8538 210610.1733 215499.1908 203715.0594 230424.875 392143.5348 0 0 0 0 224285.3713 211327.8114 247113.9796 0 229841.5621 0 207728.8603 0 210286.6054 237608.8005 0 386690.1287 256353.8479 0 206653.5164 0 205002.2809 0 0 641948.4934 0 6533694.964 0 0 0 0 211287.4594 0 30445.63162 23030.26035 0 271081.206 27069.08102 146046.1564 0 0 0 0 0 0 0 0 0 0 91755.92538 3262401.624 0 0 0 0 0 0 49931.26001 80510.16883 0 0 105841.229 302048.9204 880300.8794 1133098.094 3080636.725 0 34565.39641 0 0 1748653.998 0 0 0 0 0 0 0 0 239649.2491 0 729257.7441 0 0 0 194768.9265 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2138136.552 0 0 0 0 0 0 0 0 0 0 C11152;C12406;C17906 Tetraphenylphosphonium;Urdamycin B;Cannabisin B 2M+H;M+H-H2O;M+2ACN+H Multiple NA;NA;NA 679.2744 86.6 4;4;4 679.3262_23.3 476803.9922 0 0 0 0 0 0 0 0 0 0 278374.8143 975415.1581 0 576590.4604 459953.4529 203670.4232 0 257675.7507 226787.9329 0 659249.829 0 250427.257 0 0 186474.8806 0 134963.9202 0 488978.8607 0 0 0 0 0 390078.9828 88422.30166 135120.9589 0 329891.7318 0 110749.9284 123713.0321 0 0 0 0 0 0 0 0 0 0 149964.1329 0 0 151418.9951 333239.325 653606.1948 1595356.76 0 0 637896.3678 455951.4633 925069.396 477874.0086 0 488620.1605 63828.19072 275199.7906 0 0 0 0 0 478204.6377 0 306605.0796 196376.5444 1188070.706 0 770451.0797 381464.5447 816499.1869 616217.0845 379771.1303 0 0 208160.5042 235233.9399 647000.9133 0 0 0 0 0 0 0 0 0 0 0 356219.0808 24826.53369 0 318194.3222 309039.3878 359866.4916 1386987.031 594232.8135 0 419468.3764 0 0 463606.2343 155437.9431 601615.6196 800899.5046 602326.7768 0 0 390158.0232 500648.9043 1892607.006 303668.6952 661145.9032 934198.6875 478302.976 423192.2427 181807.7951 0 1612674.748 231474.1109 278009.697 0 0 146674.0844 1010961.789 315752.9053 0 0 0 0 0 0 0 0 0 0 210360.4022 184428.1144 394641.7154 217616.0099 261658.4128 465824.8576 3473985.427 0 247887.9206 563197.3606 638487.5475 163536.8585 0 239489.6301 144682.2236 0 264647.7594 0 0 841475.9144 506549.4385 496659.6591 203754.8868 198239.6355 271060.9905 0 195510.6687 729346.3907 0 346702.923 115337.6863 551118.4799 0 308564.2591 0 0 100908.6512 0 0 0 74869.44353 C08588;C08688;C09578;C15174;C15618 Crocetin;88-Diapocarotene-88-dioic acid;Hypaconitine;Vernoflexin;Estra-135-(10)-trien-17-one-3-oxyacetic acid;3-O-(Carboxymethyl)estrone;Sobetirome;GC-1 2M+Na;M+ACN+Na;2M+Na;2M+Na;2M+Na Multiple NA;NA;NA;NA;NA 679.3262 23.3 4;4;4;4;4 679.4173_25.1 607199.6893 0 0 0 404767.1964 391692.2349 0 393639.6916 570127.9272 1340430.79 0 0 518077.5642 628660.7127 0 0 451615.3563 831734.1755 800717.4461 747699.2047 632015.5963 268560.0462 1838360.302 0 675633.6713 766940.6918 810358.7218 0 1185654.896 15761024.94 0 1203254.958 1759494.614 1242032.15 689363.8261 9476967.319 819759.6911 1330292.269 1314495.594 1033194.087 598463.3191 635047.7008 516329.4643 969905.644 1169265.886 1245331.631 0 0 0 0 0 0 647220.3751 655858.0979 0 956792.0413 1475547.882 0 0 0 0 986846.8107 0 0 767220.1186 0 860044.9467 5449194.239 0 3699928.213 0 973919.425 2390460.917 2133975.036 0 3270121.375 0 1883871 1146257.286 2216693.016 0 1230376.797 0 0 1031954.715 5544943.064 1303635.355 2149344.987 2495676.061 3165546.761 1394441.573 1675583.934 3357400.311 2055776.17 0 0 0 0 0 0 1365823.686 1523545.096 1460406.52 0 722909.7393 1127660.847 0 0 0 0 564949.635 914730.1246 776738.4297 154035.5519 1712829.185 678771.0484 1379120.275 379761.4197 2622447.034 271827.0155 2209930.023 2158508.369 1325226.558 0 1582988.266 743885.7943 4097538.664 1520776.713 0 0 1839815.813 3738970.086 0 0 1964058.905 1159921.372 1627289.787 1130138.725 14182916.56 994295.547 2150892.343 1862196.016 0 0 0 0 0 0 726685.4871 583250.7283 0 498849.088 553855.6575 569592.7182 0 808775.624 10411265.49 8844942.391 0 836725.5942 0 434258.4162 0 580335.7952 2441361.95 452558.6396 0 950644.3857 784968.8897 0 266004.8922 0 0 0 0 1621163.2 907404.2376 0 0 0 488122.3235 0 550511.9958 974937.4684 1270816.6 1268509.175 1206889.609 0 0 224029.2236 1144685.688 C07466;C09144;C19903 Enalkiren;A 64662;C-Curarine;C-Curarine I;Lasonolide A M+Na;M+2ACN+H;M+H-H2O Multiple NA;NA;NA 679.4173 25.1 4;4;4 679.4682_27.6 0 0 0 0 0 0 2280107.953 2765603.352 2575381.016 2622877.969 2882689.941 3063452.783 2738470.955 2610933.091 2959046.665 2392098.317 2384316.845 2709254.406 3304640.383 2614449.249 2347989.241 2244269.363 0 3820302.669 0 1219161.079 2684892.589 3897277.819 1897644.119 0 2950607.208 3138442.113 0 2730486.04 2993240.764 13664889.7 2646412.078 2096336.051 2423677.808 2611309.648 2765584.326 2422434.363 2552446.685 2388344.999 0 0 0 0 0 0 0 0 0 0 6075516.888 1670565.044 0 3016540.845 7010115.213 3442931.294 2821526.494 1682386.121 6087093.743 523478.948 1793412.384 5330570.356 4946145.397 1458370.097 2197653.351 817733.7214 9934085.668 5422078.295 0 0 2177452.177 7043583.963 5816840.773 2392380.953 5123683.897 823980.8244 4711458.935 3003154.803 9093820.846 0 6699121.509 1820079.975 4148133.421 1762876.729 4117137.875 1875446.695 4169285.967 4824757.314 0 0 0 0 0 0 0 0 0 0 1121497.17 4380789.228 0 0 4800414.35 9248918.26 11505749.06 1581585.825 1030468.034 2509300.461 4102195.371 4710800.313 9268265.837 4915975.811 4351008.999 7483537.226 2619441.324 3477529.946 0 0 0 3832084.21 4645850.835 0 2193006.163 1604877.719 5762303.521 3321463.505 1341832.184 2340786.283 5620948.581 9846325.766 3348507.285 1016130.045 0 2425878.715 4976955.315 3606177.615 0 0 0 0 0 0 0 0 0 0 2829710.756 2148705.729 2094453.097 1313175.224 3024185.732 1821485.046 11700470.67 0 4339499.326 1889368.236 3266805.509 2734256.061 0 1416260.323 3010439.747 3427815.281 4543947.504 0 0 3054492.811 2762078.405 4441689.154 3469775.979 4022211.466 4498127.146 4012071.854 3540154.101 6490079.126 3586800.189 2908553.373 2741564.657 3762264.618 3171868.808 0 889550.7364 0 0 0 0 0 0 C06965 Disopyramide 2M+H Unique InChIKey=UVTNFZQICZKOEM-UHFFFAOYSA-N 679.4682 27.6 4 679.4763_24.6 0 0 0 0 0 0 0 0 0 0 0 0 0 519574.8497 0 0 481056.1155 0 617858.6665 116634.8989 0 288693.1705 0 0 0 1432615.655 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310476.8871 0 0 0 0 0 306916.5547 0 0 0 0 0 0 0 0 0 0 0 0 420584.3106 0 0 0 0 0 0 0 373124.5273 0 0 0 414090.4538 0 0 0 638910.0498 467030.9911 0 0 631937.5349 353543.4886 0 0 0 0 0 3678678.683 0 0 0 0 0 0 0 1208679.664 0 551403.9251 0 1701166.234 0 0 395273.2497 0 0 0 0 0 0 0 833587.5348 544209.3196 0 0 0 0 0 374141.2938 0 0 0 0 0 0 0 1427651.315 0 0 504148.448 934575.7436 656955.7502 0 0 0 0 0 0 0 0 0 0 0 884195.1166 0 0 0 783593.5224 0 0 0 0 0 0 0 0 319180.7843 0 0 0 0 0 0 0 0 0 0 0 0 1106940.334 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 679.4763 24.6 4 679.6126_23.4 0 0 0 0 0 0 84219.30436 142685.8876 102630.0404 217384.3879 130405.7148 409038.585 188155.5095 105331.5855 349196.3762 240305.0157 146018.0487 492572.794 186811.5889 148977.1825 107433.1744 293130.6632 0 146229.6477 0 0 195695.2615 486051.3184 164966.7247 0 93259.64379 201413.079 0 407248.0072 95901.14681 0 94654.66398 125312.3581 200713.1301 370517.8175 168763.428 158898.1778 148910.2884 449777.3092 0 0 0 0 0 0 0 0 0 0 119083.6816 140427.3225 0 317080.6632 304093.6112 73976.44431 567895.211 0 60021.06885 971711.4788 177858.7833 344268.3708 0 0 310200.0211 220172.386 172991.1449 221077.5765 0 0 461945.2668 345190.6242 832631.0083 62511.8357 586813.7774 163097.6091 302538.3216 385101.3344 461703.3992 90658.05558 122855.4508 431185.0001 205686.7788 208735.0782 0 1522709.075 330947.3112 102765.085 0 0 0 0 0 0 0 315470.0538 0 0 37241.02774 204380.5587 67612.7365 198557.1003 176632.5105 2081920.153 254440.4035 113429.3277 683027.0459 160710.2954 188005.7121 246159.5165 196267.2388 255125.3592 86000.39146 622475.8967 356273.8176 174486.1826 0 0 365925.9512 136345.3007 642468.4575 185254.874 157726.4656 534368.2999 317572.9878 190318.6057 213396.8051 506120.8883 208643.1727 531464.9157 104221.8145 131352.1675 127419.8477 89105.7241 598715.7458 147615.0245 0 0 0 0 0 0 0 0 0 0 417693.0298 388731.0688 71377.65571 201521.2774 69907.55218 103944.5963 0 0 395246.8764 475747.1414 284523.6563 551978.2304 0 144622.741 0 261194.4038 230355.0652 0 0 622179.7059 151918.2449 258606.169 0 251955.5636 454436.977 171166.6928 79489.43577 579597.9731 381944.8013 227538.711 207477.4433 559737.1741 240651.5505 301606.697 0 0 0 0 0 0 0 - - - - - 679.6126 23.4 4 679.6398_24.1 0 0 0 0 0 0 192358.0339 159307.4516 264627.8835 1011279.853 428934.5928 530432.3064 510090.2264 868725.0976 1013876.805 530758.9181 293667.168 1164526.866 382494.6783 401255.4131 386385.4409 861649.2873 0 276465.6155 0 0 591215.9205 534431.3562 195643.5926 0 831123.1417 76809.79372 0 524131.0324 878602.3815 0 374481.4144 1255757.306 49456.83688 505458.1718 136755.4931 187517.3755 692016.4734 675969.338 0 0 0 0 0 0 0 0 0 0 484630.6861 350650.2552 0 242496.7189 680335.2444 991038.3669 1057748.253 235255.539 329055.1813 0 247018.3147 817182.9081 380176.3598 250211.6536 430458.4404 498998.8218 563393.9953 600711.9107 0 1908463.084 309282.1736 364896.3191 562406.958 335023.9086 191910.4762 419940.5059 672512.189 157258.666 401950.327 383070.7682 461680.0345 593499.7954 366126.628 342981.8241 396361.766 324518.1812 302948.3936 658538.752 0 0 2702001.542 0 0 0 0 0 0 0 249513.6905 704509.4982 264897.7692 116745.2816 386507.0778 1332201.936 543636.6159 1006256.274 256611.6229 183660.3026 298242.611 261909.9912 662908.6857 326860.4619 1469179.256 393115.9301 390386.0164 854800.9278 0 0 178806.3389 328349.6482 271754.4926 616063.9778 457866.1444 637512.1801 477800.0793 424501.5121 478793.1315 506729.4836 464500.4696 1080697.564 369299.9214 851084.2321 266356.3881 184326.9094 512046.2708 454870.5285 0 0 0 0 0 0 0 0 0 0 286540.7893 268549.7455 286870.4181 248319.9729 305681.0552 162228.3379 0 0 673212.0793 240557.8718 316983.0828 253773.7767 0 749320.5004 830940.9478 350609.3994 229095.5083 0 0 581840.7107 910056.933 697289.014 599016.0426 414287.7696 1073252.743 423423.0255 199929.9292 645033.7443 107642.9748 773839.3287 543687.074 1240897.347 763836.1102 122866.0623 90389.56504 0 0 0 0 0 0 - - - - - 679.6398 24.1 4 679.7551_23.3 0 0 0 0 0 0 0 277712.749 0 0 0 365987.4174 906426.1857 0 0 0 385824.0034 0 383013.7062 0 0 0 0 428192.9066 0 0 303342.2684 800830.1637 0 0 2887185.386 734345.9071 0 0 445009.6471 0 0 0 824458.5294 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3342746.433 994321.8145 0 0 0 0 202835.8929 0 0 0 0 2563540.611 0 1850270.414 928771.9606 0 230247.8513 344102.2606 0 0 584168.7022 0 737571.1972 1114483.318 1676842.848 497835.1535 105549.3739 0 0 779814.1492 218186.7865 749915.8998 0 424908.8723 0 0 420520.1779 0 0 0 0 0 0 0 0 0 0 0 216482.0971 222778.2107 195059.4037 199607.2906 240470.1691 273075.462 451185.2807 333795.7946 236367.8879 262066.7246 260538.7553 262698.9679 304986.7473 188337.4719 230819.6694 509974.3991 277973.9548 0 0 0 200806.2668 267610.2363 269493.1341 232978.4413 192803.4228 210894.4955 218478.7257 400871.0275 391947.1945 360576.5148 252485.6737 458258.971 156484.8771 222014.6583 173630.7548 277353.8146 276071.8457 241133.6308 0 0 0 0 1518886.606 0 0 0 0 0 0 0 0 0 52898.85465 412520.3781 0 0 1187756.356 0 295841.1151 479054.2143 0 0 0 0 0 0 0 3778715.67 955081.4252 834180.9885 0 1052181.824 209299.8365 0 168608.9179 818485.1098 0 0 0 697161.9372 0 0 0 0 0 0 0 0 0 - - - - - 679.7551 23.3 4 679.8061_24.4 0 0 0 0 0 0 340015.4798 524896.6107 973423.3712 645801.7867 630751.8377 828881.2441 901878.6919 747059.4512 937629.1566 570662.7837 474883.1475 487144.8637 766454.5807 894965.1216 596974.7648 935756.3895 0 692555.6126 0 0 689347.1078 1281397.444 427761.5495 2437067.822 920087.1067 566469.9073 0 627751.4182 686845.1632 2207938.365 517754.4474 634686.59 371953.1449 815296.6417 617884.4595 513258.74 436955.0339 474697.7575 0 0 0 0 0 0 0 0 0 0 1146111.497 473554.1378 0 770637.3389 1012090.538 933713.881 617581.1198 594642.6566 1032112.941 455580.966 653107.8542 1364334.824 800380.7661 753950.1135 761268.3713 138941.321 1397904.041 1104479.968 0 0 263645.0848 664613.8201 1743096.33 638158.7274 377943.925 209255.6666 1001990.83 334824.535 914806.3272 648310.2091 983476.259 938335.4974 803826.8855 323726.5908 931768.1968 318513.2813 757233.5173 1110251.442 0 0 0 0 0 0 0 0 0 0 391883.2195 892827.1807 268029.323 316089.8063 909277.2708 1350195.784 1819258.894 985420.2344 903679.4483 729085.1819 800191.3013 433286.4261 606660.7384 790074.4013 679486.831 1307551.789 864679.4973 1321511.429 0 0 445024.1443 596313.5055 762535.9234 693851.1931 800352.9587 590645.4643 828426.951 1278101.201 625005.1912 574907.207 1379607.405 1180577.789 420947.2188 447944.7809 96325.21361 891583.3059 788660.3811 669910.0752 0 0 0 0 0 0 0 0 0 0 553807.4322 362187.7001 603717.2238 457908.779 732824.5423 382420.8661 1547830.414 2684904.15 900391.6901 533061.8459 724707.5993 475061.4185 0 678395.0437 990399.5118 575051.1414 698674.5335 0 0 708316.7275 955734.5092 1303256.393 690665.3932 774989.4104 880498.2312 859703.7477 757422.717 1249045.074 692817.587 886578.9327 676788.8693 1066634.609 635686.8729 509266.0435 181432.3071 0 0 0 0 0 0 - - - - - 679.8061 24.4 4 679.8958_23.1 0 0 0 0 0 0 0 848381.0321 151151.962 754236.9416 0 279021.6646 384683.1424 798359.205 236938.3374 188377.4463 285981.9955 308230.388 1624454.816 752261.9343 0 248359.7371 0 101456.0027 0 0 1233147.083 96802.58145 0 0 0 768416.7135 0 61467.62027 0 0 0 173257.0331 0 139930.2694 0 0 274818.763 264503.5786 243361.2128 0 0 0 0 0 0 63217.16909 0 93498.54076 275478.2945 79352.62897 0 0 2198561.492 580461.0471 108733.2944 193339.3411 251493.7954 0 75826.67239 200046.1149 554317.8894 96750.65342 506971.9102 291066.4509 597235.8605 162839.8552 512830.8248 0 257577.5502 188056.5558 244114.8069 158999.8909 504107.4068 279390.5151 517344.349 223680.478 305732.9543 565703.4545 443426.6704 68682.13274 109375.5304 622261.9273 652197.9674 469197.5926 120582.5686 337014.9613 473436.8885 0 0 0 0 0 0 0 48004.34279 0 142387.4198 544323.3046 114807.9636 89683.45976 200050.0258 251514.2556 1131703.241 1167499.559 155917.884 0 190379.4683 876593.8899 781749.2873 121502.8378 173068.2672 1022266.335 144380.0206 168382.6538 45776.02252 42352.30701 104332.2147 236491.2684 602046.2174 976806.8938 665050.2382 0 311467.1408 173975.7597 722046.7163 478511.8536 220280.321 227142.3468 166394.1836 126485.1659 106667.3798 344440.0574 266790.0354 146627.617 67671.4997 39072.06096 0 0 0 0 0 0 0 39645.55829 188189.1423 126314.2291 0 171509.9093 224392.0011 0 0 0 1121655.843 194445.8254 140895.6393 325353.0534 0 0 187547.8489 234253.31 1668448.916 34724.18783 49575.88367 1489716.197 212828.4009 616374.1222 303703.7529 300720.9768 234904.4128 656549.8118 139758.7931 312485.1455 540494.9803 215602.0253 245026.1978 427551.4989 254736.8613 263266.5361 163847.6709 40788.36025 39860.66571 0 0 0 0 - - - - - 679.8958 23.1 4 679.9707_24.5 0 0 0 0 0 0 217271.8496 514925.1053 663404.6998 419378.3461 409788.5239 376871.9625 769390.0656 675327.0311 738111.9465 455480.5275 573131.7351 418427.9959 736827.851 537947.9715 432986.2974 473059.4303 0 672938.8977 0 0 569960.9483 1338585.948 254509.7951 23032373.33 776721.1322 439314.2739 0 448763.7994 627081.4636 10485263.33 528892.5539 413862.0712 369096.7261 502541.711 569957.6521 439772.6587 291892.3637 479076.3232 0 0 0 0 0 0 0 0 0 0 2607085.052 0 0 1229521.142 2111934.57 1416527.815 949652.1131 560512.1268 3009197.633 1209821.48 0 1931912.645 1772144.394 1353223.809 1171831.346 0 2061339.036 2739606.828 0 0 2291796.25 2497670.76 5297269.374 938505.828 1404125.338 1139450.591 3123180.114 0 5110565.476 1837960.784 1998969.121 2278376.741 1736716.569 0 932120.9924 190318.0874 1387686.138 1607821.644 0 0 0 0 0 0 0 0 0 0 0 1274227.846 0 576022.1523 993836.8959 2218681.345 4055953.052 9876530.805 340727.8506 1292087.122 1051284.313 1653512.467 1375317.33 1593948.24 879440.8646 2238240.73 1850176.731 2502674.666 0 0 1488155.767 580139.5915 1125249.507 717728.7491 1907875.485 1097345.259 1217631.645 618741.746 519644.3714 1152278.529 1926464.762 1045791.295 437218.9078 1002168.979 0 622904.4956 299643.692 1908060.986 0 0 0 0 0 0 0 0 0 0 476360.2043 339825.9824 648131.7675 133821.4995 761852.1398 336867.9793 8316139.698 22982285.97 550565.6386 317611.8101 743918.9043 505262.8279 0 890426.1391 852775.9697 610611.4016 643279.9986 0 0 898064.8132 507874.3846 1412161.93 797605.6589 538913.6811 553712.1985 1539238.558 784537.5522 960649.868 1035045.529 565343.5089 469550.603 823225.391 655342.773 289208.9682 52426.16224 0 0 0 0 0 0 - - - - - 679.9707 24.5 4 680.0403_23.3 0 0 0 0 0 0 0 0 240338.4037 0 0 400900.9595 0 138794.3946 182613.5179 0 230444.4429 0 0 0 199253.774 0 0 0 0 0 290264.6231 0 357256.2624 0 0 131491.3891 0 0 115411.477 0 0 0 174055.7341 153585.37 323197.6156 0 0 0 0 0 0 0 0 0 0 0 0 0 392368.6459 0 0 0 1287112.674 0 0 0 0 0 1089656.762 0 0 260157.7919 0 0 2129598.977 187833.1227 0 0 258251.1238 0 329576.4235 0 77280.33823 0 422718.0115 0 138455.513 0 357643.687 0 370883.0972 0 0 802946.7916 260958.7177 440703.9795 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227660.3198 605570.975 1379518.213 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 153407.4371 18725.73157 0 0 0 2996914.737 0 0 0 0 102613.1763 1503775.004 0 434397.9659 0 0 0 0 0 0 0 0 0 0 0 216267.485 0 645233.0283 180792.0339 50366.97109 0 0 1096561.253 0 198535.1178 0 0 0 0 244144.7824 0 0 0 0 0 0 0 0 0 93953.76854 0 0 0 171433.054 0 0 53957.41765 0 0 0 0 0 0 0 0 C13744 3-O-(4-Benzoyl)benzoyl ATP;BzATP M+H-2H2O Unique NA 680.0403 23.3 4 680.0734_23.6 0 0 0 0 0 0 0 0 0 0 0 0 0 397872.48 0 575124.5204 0 0 540671.3455 0 0 0 0 0 0 0 0 0 0 0 773203.3052 0 0 0 0 0 0 535337.4898 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 570754.1259 0 0 368735.5589 0 0 0 184620.2899 0 0 154788.2883 0 0 532718.9074 374548.1757 0 0 0 0 0 0 285759.1556 0 0 1054920.191 0 170472.9685 0 0 0 0 1780572.115 501094.1939 300045.2697 0 304860.6122 79078.96611 0 0 0 0 0 0 0 0 0 0 0 0 0 124089.3046 1801073.551 621071.543 277521.5198 0 0 0 0 173389.8516 528619.719 493591.3094 251260.7139 0 0 732176.1002 0 0 0 0 0 0 0 563693.0129 801663.1647 0 0 0 0 0 0 0 968938.827 0 555320.5998 624905.8076 0 0 0 0 0 0 0 0 0 0 0 0 324668.8885 0 379452.7643 0 377087.0197 0 0 315051.3365 0 0 0 0 0 371954.4126 1302643.718 304652.4164 0 0 0 0 0 1721051.796 483410.7927 0 0 0 0 0 0 0 822014.9845 0 0 0 0 0 0 0 0 0 - - - - - 680.0734 23.6 4 680.0995_78.2 0 0 0 0 0 0 0 0 0 113133.9886 0 33613.77214 0 1105429.986 0 1075282.659 0 0 0 113058.3834 571377.2248 0 0 0 1148075.074 0 0 794088.9909 573231.8606 0 0 0 26781.08088 0 0 869901.0007 38693.69947 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1533330.12 270115.4939 1585733.899 0 0 351948.1037 0 0 0 0 0 0 92073.12301 604905.7968 284026.842 11177.84054 0 0 0 0 98445.62033 0 0 4545.68194 0 0 419068.0512 1830082.907 47187.71007 103603.4123 0 215682.5925 0 0 172046.0266 0 783014.6055 0 0 0 0 0 0 0 0 0 0 0 105305.3804 0 270739.9545 0 506886.3159 0 2217234.135 200092.4025 0 212689.8877 100605.7941 134201.1272 0 0 0 0 0 1210705.955 0 0 2611215.101 0 0 278611.3435 1402226.639 49054.10961 124116.5728 0 0 0 1155745.511 0 0 495195.4679 472418.4006 0 132544.8728 0 0 0 0 0 0 0 0 0 0 0 162133.6306 0 0 786333.7537 593927.5313 0 0 0 1497810.963 147857.153 0 0 0 0 0 0 0 0 0 0 0 0 0 198351.0869 0 179660.5306 0 0 0 546820.2457 0 0 0 179685.6248 151881.5538 0 0 0 1964935.776 0 452158.28 - - - - - 680.0995 78.2 4 680.139_24.2 0 0 0 0 0 0 354242.4097 661610.5681 524244.3212 535626.9357 822548.3519 0 1376956.224 823202.5985 932102.7256 863162.7592 537737.9035 509782.9139 770791.3057 712525.5273 820960.398 487930.8191 0 1050643.024 0 0 923472.2918 1422810.483 375636.5318 2829527.488 1096566.286 754395.2704 477385.0526 676452.5119 1083955.425 1731764.679 0 561813.4147 590544.5556 714633.4283 1005283.284 460341.2876 497342.5154 824693.0543 0 0 0 0 0 0 0 0 0 0 1193754.757 364163.8546 0 538756.0004 1205273.523 2860895.393 1122425.402 623082.1374 985857.67 260386.8805 951939.9054 2020606.844 850236.456 596421.7094 820356.6079 277868.6037 971598.5148 842935.0465 0 0 426777.0082 1018401.829 898290.6013 774315.6494 917121.7945 445167.7349 1018638.984 425108.7967 2068541.888 1356402.099 1181716.036 665560.0123 959784.3558 312664.1534 612082.2776 598060.2766 785880.5867 1099595.118 0 0 0 0 0 0 0 0 0 0 244529.7769 640512.0449 325901.8565 169480.8921 1093610.655 1286240.983 2298003.234 1858675.777 945869.3634 315769.3633 714970.0077 302814.1441 849994.0113 1016462.15 836441.5614 1058896.772 1239109.629 962500.4955 0 0 1036568.516 807166.4429 1244270.807 489606.1513 663452.5526 721026.4315 1233586.146 1169494.401 1126845.281 1122503.042 1555869.006 2024954.052 458302.6115 964510.5914 542465.2725 739951.5543 769615.4135 687932.4014 0 0 0 0 0 0 0 0 0 0 537845.7941 437146.581 395596.3522 466940.238 614920.1125 349595.2153 2847662.745 2565052.404 888138.5146 777153.6088 665329.2941 953777.7369 0 590058.8118 1053364.032 597175.6723 622457.1877 0 0 666275.3512 1009012.371 1790435.948 819878.7549 649425.175 967096.2726 2105916.929 928729.9293 1176317.785 1076104.485 758132.7059 1049272.87 1164042.515 745771.7086 418803.3285 230021.0391 0 0 0 0 0 0 C13540 Perphenazine maleate M+2Na-H Unique NA 680.139 24.2 4 680.2765_23.5 0 0 0 0 0 0 808751.5734 0 579099.2379 629101.5468 0 0 0 0 0 0 0 0 0 0 0 156904.7246 0 0 0 0 0 0 0 0 192817.3851 0 0 2178562.112 0 0 0 0 1544067.15 195695.9343 0 0 0 537499.7054 0 0 0 0 0 0 0 0 0 0 809884.4162 663374.231 0 1867981.821 753497.3275 0 0 425938.3979 109814.5626 0 105083.7591 113664.381 1029592.766 1310877.465 0 392054.1255 108143.1705 1661262.559 0 0 734960.2087 0 1115487.54 64171.84759 358829.2004 866619.6483 0 273281.0525 626769.0762 2567309.845 113495.3695 642462.3491 321257.5428 0 101736.9269 0 118293.98 349965.2059 0 0 0 0 0 0 0 0 0 0 0 246401.8448 1047906.207 0 607956.7094 0 0 0 0 178627.7066 215388.2201 377492.6065 0 266222.8138 0 0 2554107.204 370306.7707 0 0 0 0 0 171972.7896 380533.2077 372220.988 0 415757.7431 724921.5562 431027.2733 194102.3163 484803.4594 1063901.143 0 1724125.594 0 0 743549.7587 0 0 0 0 0 0 0 0 0 0 1851904.588 887975.8745 0 0 1508056.159 121546.77 0 0 284447.5106 2235603.258 390370.4531 0 0 387980.1949 262649.995 0 2388083.45 0 0 0 0 113611.0184 0 1736952.132 436037.4615 1242925.007 733347.2863 548838.8956 1404468.589 0 0 817234.0024 41644.86781 0 0 0 0 0 0 0 0 C08161;C17430 Clomiphene citrate;Clomifene citrate;Kanokoside C M+2ACN+H;M+ACN+H Multiple NA;NA 680.2765 23.5 4;4 680.305_23.8 0 0 0 0 0 0 94071.07128 143641.2505 233000.7183 211878.2273 682474.5054 356585.5876 692544.1713 435563.6254 417282.9115 577757.9781 281840.9286 257082.4492 336567.8122 608990.1292 439342.8993 400330.5016 0 404572.383 0 0 225969.0205 395000.5949 103217.0967 0 1014592.092 398475.9775 0 227522.1726 238278.0345 0 346449.475 438913.6726 179390.832 394394.7018 306132.3917 320741.847 122755.5741 140610.5254 0 0 0 0 0 0 0 0 0 0 327132.9457 246356.6158 0 161797.9069 360273.4043 418833.9019 511504.2063 332961.8389 434688.1544 156965.8218 359914.5736 452850.3791 343150.2725 129885.896 681976.7575 181596.2648 352672.9319 577310.7257 0 0 363791.6299 547200.6177 499339.003 347194.7831 250490.076 195896.2581 431470.4706 225446.388 523676.4852 320583.6957 335066.9791 606338.9506 303439.0004 167479.8985 376866.2079 219595.5944 300756.6987 255920.7176 0 0 0 0 0 0 0 0 0 0 191080.4171 309456.1518 127619.6685 101943.2178 481439.1695 709237.9355 1914078.792 641535.8167 542610.4244 226202.9423 292972.3378 251223.0654 370916.4069 239422.2247 269440.4305 621258.0875 445653.1143 691211.8868 0 0 701058.15 410850.6501 304025.4693 244021.9192 396665.7829 205502.5165 391510.5959 333728.5658 329116.7172 409664.9391 314800.8546 658778.1437 408732.6659 172171.1622 101804.5698 541408.9579 380802.2839 271541.7589 0 0 0 0 0 0 0 0 0 0 291882.6059 185050.953 215858.5289 190242.4142 293166.5336 200359.9656 0 0 360253.849 274513.0649 421505.2306 475288.8692 0 429814.8021 345310.558 364151.6262 298617.7909 0 0 270261.2738 364716.9335 724480.4014 396388.9167 425641.8975 256588.5304 398546.1718 652822.4035 479997.5334 334661.0101 612824.1238 448992.0442 507572.1536 470385.6367 279928.642 110363.209 0 0 0 0 0 0 C12044 Rifamycin;Rifamycin SV M+H-H2O Unique NA 680.305 23.8 4 680.4204_24.3 1380987.697 0 0 0 0 0 0 0 0 0 225234.2291 0 0 0 0 0 0 0 0 0 0 0 670991.7574 0 0 0 0 0 0 0 0 0 496758.1769 855678.5926 0 2854662.169 0 919819.2585 455645.2889 1620996.117 0 0 0 0 0 379291.9413 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 427265.2644 0 0 0 0 0 0 1751175.834 0 0 652709.549 0 0 0 0 691926.0867 750151.2095 669273.8076 0 0 0 0 0 0 0 0 0 0 0 535903.1706 601732.2436 778879.896 0 0 0 0 0 0 801196.5481 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 863471.369 0 534871.5468 0 0 0 822929.9467 0 0 0 2147027.453 845176.3807 0 0 0 0 0 0 0 0 0 400942.1743 0 0 0 0 0 0 275516.9689 0 0 0 0 0 0 0 1665894.92 4158980.02 0 0 0 466345.1368 0 0 0 0 0 0 396373.7055 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 429015.1488 438370.3134 0 0 0 503638.4467 - - - - - 680.4204 24.3 4 680.4633_26.6 0 0 0 0 0 0 1420944.379 1329682.53 1043269.018 980000.416 824904.563 1726352.598 2307544.655 1425096.385 1233902.193 1387829.82 1334827.779 1659739.802 2028966.852 1041731.951 1227944.411 1344287.204 0 1325716.631 0 0 940770.9628 3254172.845 1041925.981 1736358.711 2474493.025 1210063.479 1621594.456 888548.0765 1189530.861 2288500.049 1795254.644 1075107.801 1390595.463 1725538.717 1190142.452 1069879.275 818055.0187 961358.705 395685.3364 0 0 0 0 0 0 0 227032.2946 409861.7659 2306748.873 615748.0047 647872.1732 1229559.328 1668916.799 1058430.146 989407.4406 748047.6178 1084103.377 1008610.902 1121217.397 1466752.255 1620364.18 1482911.788 2022165.276 782910.4454 3680395.962 2085330.5 0 353052.2189 1503909.634 1998325.408 1939491.759 1177539.259 1668368.016 727034.0046 1867875.365 0 1637211.773 2202298.79 1390422.371 1189910.307 758513.4736 1114961.797 1085517.599 1047542.082 907188.5422 1216065.749 0 0 0 0 0 0 0 0 0 201486.3645 1320317.903 1633728.862 1111831.347 638886.2051 1236216.748 2927923.867 2605359.18 1708055.622 1244341.388 961901.4392 1781399.603 2181874.201 1761038.799 1505410.421 1125434.749 1828537.568 1359481.731 1129342.224 0 337648.0558 1551136.285 1501715.677 1307922.552 1229461.919 1127986.402 723298.3368 1872729.128 1649226.588 1265251.146 2143857.805 1666349.306 2673060.229 1078018.127 1269493.556 818576.0173 1819538.204 1842342.928 1712459.47 465788.0155 413325.3309 0 0 0 0 0 0 0 387397.1482 1674292.441 903773.478 1094754.139 1209999.51 1251066.24 725046.4379 1111822.146 956132.4775 2682272.435 870431.7583 1549726.403 854047.2402 230152.2454 2283259.219 3033966.041 1515770.165 2139673.923 431773.0624 0 1835390.097 1285108.691 2461121.014 1314663.802 1921022.41 1415303.197 3081515.883 1133007.483 2474125.116 1091376.125 1286056.192 1554414.155 1561657.5 738182.8279 923866.5889 820766.8593 0 444138.1951 0 0 0 400128.6175 - - - - - 680.4633 26.6 4 680.4783_27.8 44229263.47 24014518.83 11359939.57 11647526.28 32136334.35 33658470.16 46368945.09 49193799.19 36732948.06 45659495.58 39759819.16 37586158.84 33790220.62 44091034.4 50436961.49 46622366.56 50111738.33 55687805.47 49386138.92 51086101.55 44603344.06 52184575.84 58020679.12 40395166.39 35523455.98 36077051.7 67319238.96 25974946.73 57328399.94 17371014.58 49937884.59 54581945.94 58424685.31 49231916.98 33148782.41 21763137.41 59144462.44 51605967.59 71266344.22 56249850.09 70331708.39 64378483.94 75530829.17 60209777.8 59323022.6 62047311.46 17001231.39 18700571.48 39753758.99 20266952.36 9751106.466 10741643.66 30291431.48 29819401.63 28701202.81 46338431.64 38594985.66 34194657.22 33104119.22 41025557.95 45951609.78 39897362.36 36593245.56 40596402.22 54141784.5 54152956.76 51287285.11 50648867.66 59518268.19 57669053.17 54295687.4 60399627.05 37590829.42 37492778.26 64996020.33 52432555.73 44338634.99 86342773.42 55227668.49 46990119.81 53565717.59 73850327.91 63577945.63 49482203.94 49484599.15 56050940.77 67098384.63 61826687.92 54360660.29 63390598.37 67036569.55 60857956.7 52298541.28 50786816.62 15059091.11 15339916.69 33147874.03 37918564.61 7172274.09 7125691.97 37043749.97 33440693.78 40213396.66 42798883.24 50202716.48 60067036.64 41432315.14 57364648.9 51380399.78 40882616.05 45880224.99 45327132.87 58447590.98 41717593.87 41804926.26 44455408.71 63562318.75 41830926.44 32449677.51 55550145.33 38064042.64 37920871.67 35305238.03 36821777.4 43173857.45 41118457.85 65175007.9 43531956.17 60508122.9 61095955.17 62508927.1 60005676.24 55046988.62 57709427.15 57095038.81 73546944.97 91361727.71 55435438.5 56452952.43 47466963.88 63007303.96 62686419.86 10042203.36 10854942.45 43766539.85 31742336.71 16307172.2 15147251.67 37616712.27 38965249.04 38500840.48 53789009.75 45119946.37 47058285.27 44590985.1 48241692.41 21060080.87 18751345.31 35981562.1 41517919.71 47108259.35 47934288.11 37423479.1 33754555.46 37949308.66 40053818.6 44239330.82 44833082.9 43551968.84 40998212.37 49240763.02 40252895.08 48932894.54 58522982.97 41248646.74 54511107.66 50037968.8 43519975.27 57822255.14 67078141.16 47098161.27 69097448.07 83288496.43 65766136.17 57868100.13 64751144.57 63141644.51 19897832.28 20223182.11 40632615.97 80119042.83 - - - - - 680.4783 27.8 4 680.5007_56.5 1985462.621 7631873.982 6000013.849 5957278.177 2468139.996 3684328.252 2009272.585 4796166.68 2677987.718 3690767.455 3953055.44 3031854.817 2503955.007 2571068.487 3898251.948 4323726.608 4588812.055 2415468.796 3916559.996 2423487.134 2376790.093 3684619.66 2173598.403 3233406.326 4303461.631 3466449.234 2423035.623 2128456.02 3872891.068 2823255.658 2547535.245 3008734.499 3742518.358 3408430.172 3451371.154 1909693.851 1641910.285 3195143.428 3969759.302 3424225.542 3549824.569 3643701.835 3960992.287 3109236.699 3499831.331 5801003.523 8535133.697 9054161.388 8861079.15 7547101.766 5774039.724 5540544.621 2555544.451 1694488.037 2292844.146 3485191.461 3331208.215 3367299.054 3724482.6 1371587.912 2849396.638 4042254 4838166.138 4692624.172 2293067.667 2730433.632 2817736.209 2912706.496 4622509.685 2993864.004 2518311.006 4140683.107 3328456.96 2658897.013 3421474.566 2457010.835 4289572.382 4424243.342 2555789.974 3148292.292 4629140.299 3995900.712 0 5418718.85 3062437.349 2694807.836 5520802.795 3643612.118 3016204.071 2665096.087 3515465.262 3757956.697 4461997.835 3384634.158 6979202.225 7306661.521 7954806.487 5478222.923 6117865.036 9055739.723 2711125.761 2457810.989 1987550.965 3523112.6 3183671.193 3228842.744 2677760.839 4771429.747 2430023.223 1345140.925 5966621.324 3414311.848 4505673.402 3977293.477 4002085.824 3703648.344 6109672.053 3788676.856 3350799.342 4298135.296 2135470.15 1979279.965 2214919.867 2811210.036 3525984.111 3665187.802 2819810.145 3390230.822 5678346.893 3261675.65 4544776.755 4253185.992 4143394.634 1709629.379 3310131.736 2477679.811 3539720.159 2753029.493 5404801.411 3498127.835 2328905.729 3816608.198 5484988.019 7737508.831 5738028.096 5179866.686 5606712.279 4848648.402 1978347.747 2646960.271 3905196.436 2461776.214 3775325.277 3448941.379 2609487.864 2751076.102 3068283.793 4064405.463 4582451.428 3412547.821 2684877.308 5388389.953 3382026.323 2761396.609 2933961.422 3142504.048 3524489.685 2096700.942 2683062.224 4610939.061 4526499.086 2392718.209 2220408.435 2971015.011 2690762.274 8670341.363 3691335.463 3608358.432 8568743.051 2757735.713 2441962.698 3252125.665 3293075.524 3660866.508 5356028.789 3416335.622 3602887.062 5424311.227 8238080.938 5668141.83 3416100.863 - - - - - 680.5007 56.5 4 680.5454_55.7 2836325.353 1594775.288 2078835.38 1952840.925 3388147.076 4066420.169 3797073.649 4641106.179 4287498.506 4696760.113 4623093.231 5999521.62 4567183.979 6655305.606 5091343.219 4927070.637 4834138.477 4430772.012 4776294.408 4457123.244 4043894.671 6910989.701 5204320.476 4254440.544 6223636.051 5317768.224 4302322.861 4185065.843 5477547.895 6752390.734 6150113.003 2867704.972 5177119.242 4962839.77 4660749.525 6674075.267 5443454.506 5204168.267 5542626.372 4832478.33 4515142.051 5203863.272 3557145.071 4698415.35 6120104.421 5282291.957 4194091.234 2906469.475 1643393.235 1410778.515 1844202.646 3543592.572 2925444.881 7848132.823 4116950.813 4545627.488 4003216.544 5164958.669 4646355.779 3400723.088 5003862.392 5069058.095 7261350.88 8374007.204 4470789.302 4643468.926 5003692.931 4305291.97 4390967.62 4214647.051 4616516.089 4980085.166 3545278.789 3879431.189 5555372.596 4706217.937 6394637.969 4171960.081 3960260.334 4843501.6 4228248.057 5739621.886 5364070.162 4481528.264 3763322.463 4424876.558 4820448.002 5438899.228 4111189.147 5350385.246 4389638.201 7048751.112 5045312.426 5965280.897 2066671.635 2318485.613 1251055.071 1700777.467 2659889.971 3667824.654 3614199.021 3655288.625 6710260.465 4577564.264 4881028.45 4710369.279 5271355.155 6215002.508 5978185.964 3148634.498 5145648.984 3439015.857 4608202.42 5180624.949 4690084.257 4933606.383 7460204.082 5182990.857 4073888.883 4493255.702 3465393.998 3726490.295 4955692.793 4579462.662 5661724.022 3671680.402 3892582.566 6565593.449 6405468.371 4571770.569 5084459.982 3810557.827 4215222.883 4179707.397 5727889.603 4781877.088 4201834.85 5113485.171 3374921.052 4093471.707 5886500.216 4978019.862 1772360.645 2258651.582 2139150.65 1897473.381 2584071.997 2697279.581 0 3215243.186 4966017.914 4232417.006 3405692.637 3712324.16 5030079.153 4271430.61 8038994.06 4022468.323 3746248.518 3877641.386 4372583.903 6402280.061 6531527.23 4211034.405 4419835.687 4039702.376 6950287.07 3049372.008 4755542.269 5925382.612 4134936.318 3935054.547 2629435.145 4853822.451 6604039.607 4342612.252 4649011.728 5020230.794 6743641.69 4663816.359 4891809.451 5287919.808 5951861.7 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3373401.807 3077336.119 3574388.592 2776358.77 3021557.521 2659173.883 2259097.643 3008627.805 2623650.408 3389470.065 4147689.302 2886689.367 2214843.884 2904982.573 2845206.637 3178730.392 2731365.164 1131292.402 2144482.859 1794096.202 1718710.365 1863287.914 1469056.658 3064341.072 2722459.65 3666152.638 2664710.881 3482923.849 4148135.807 5196124.528 3158510.803 3057649.629 3422564.652 2862487.806 2705989.014 2789840.634 3526369.037 2961651.928 3858346.448 3333669.852 2237163.895 2582202.591 4535212.121 2855541.439 3850011.62 3374983.357 3350756.655 1969087.372 2024455.837 5196017.598 4837109.749 2852044.064 2432737.173 3504469.582 2854207.053 4023859.459 2628147.007 2917542.8 2834308.363 3052009.999 2513945.637 5084543.952 2862456.093 2838432.273 3177921.194 1473215.534 1992480.185 1208381.463 1518262.792 1199656.185 1768797.364 0 2928309.548 3354579.521 2876597.786 3272959.489 4593244.227 3385884.274 2589288.867 0 3538881.27 2759530.653 3523464.86 3468810.829 2898505.366 2855081.126 3399359.739 2465346.708 6207337.531 3763630.845 3218185.357 2812742.986 3144975.774 2918805.462 2881878.985 2327268.287 2803018.948 2993565.304 3058541.999 3989586.622 1692388.824 3508351.53 4216014.095 3581250.495 2575311.798 3883902.351 3223100.598 5537673.649 3166556.018 2398945.271 1506460.279 2352478.913 1280350.253 2682916.292 - - - - - 680.5902 55.6 4 680.6367_23.6 0 0 76289.94844 0 0 0 0 0 0 0 100123.1256 0 443325.0573 0 345160.9122 0 0 0 224639.2488 0 951910.3808 0 0 728025.2786 0 0 0 208072.5161 0 0 273293.2338 0 0 0 0 0 280030.7844 113146.4582 0 166493.7564 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187046.4959 0 104302.0019 88705.34696 192057.6301 0 0 0 0 0 0 0 0 0 497699.3158 355361.058 231945.3623 0 0 0 880422.2671 571682.9449 0 0 0 209604.5276 0 418885.7597 714697.7097 0 1209823.992 882365.7143 0 0 0 114883.7475 425282.374 0 0 725175.2611 0 0 0 0 0 0 0 0 170240.3746 0 263273.3274 0 0 259378.4478 0 0 0 0 0 326210.6937 394374.0841 0 0 0 0 0 0 1377926.087 291861.3046 0 464558.4969 82986.14735 0 0 270342.7993 0 356570.6446 0 0 0 129180.6586 0 0 0 156996.8516 0 0 0 313832.1815 201901.5044 0 65972.15351 773700.0008 0 0 0 0 147226.6528 0 188140.5271 0 0 0 204531.2719 319684.5929 0 150636.3621 0 122404.0993 113263.1368 0 114836.7414 0 0 139269.2681 231595.1608 242534.2182 0 161597.6048 851076.8827 0 0 1148422.214 524581.7794 0 76796.56103 0 0 0 0 0 0 705974.4984 629418.007 0 0 - - - - - 680.6367 23.6 4 680.6764_24 0 0 0 0 0 0 0 291998.3448 416503.2879 0 313855.2203 0 551943.3648 452379.6802 1041673.741 716984.872 70910.01852 162905.8284 294827.5754 0 273710.0777 0 0 0 0 0 1300671.69 1147302.814 0 0 706199.3994 0 0 0 468177.9799 0 0 0 0 257183.9125 976244.082 0 232217.7496 783952.9629 0 0 0 0 0 0 0 0 0 0 349488.3022 523258.6082 0 0 315798.7741 445948.4638 587273.9207 453415.9421 384422.658 0 0 923343.4836 643904.0588 368409.5651 795003.5866 521690.667 643381.6598 589261.716 0 0 0 527667.4476 342267.2891 318108.4922 387071.4146 246982.0044 355148.8156 321123.6722 724449.9517 307021.5775 386457.1864 1001158.614 656242.4987 0 1946084.093 233861.6031 609313.2063 410045.3629 0 0 0 0 0 124006.3378 0 0 0 0 392739.9773 649663.101 339640.4167 417544.861 248179.2174 1036225.309 406260.6721 295085.613 0 347047.356 559539.2017 0 465632.0398 996989.7831 593200.1501 360152.0147 389865.1274 438681.1845 0 0 494226.1322 1397548.758 449441.7318 208299.9769 614406.1007 1991263.969 301805.1049 301060.498 336894.8468 363683.4307 643735.0177 1156921.055 1281008.579 0 73164.76587 0 516931.4625 722313.0991 0 0 0 581353.3821 0 0 0 0 0 0 438593.9573 244066.7892 228188.1814 209497.1966 653751.6999 0 0 0 454131.222 379204.7185 0 564551.1252 0 210913.0299 569250.9538 0 421361.0195 0 0 0 638252.3157 901946.7649 779669.0304 442239.9833 1623760.093 1601460.264 278754.2164 915685.8974 0 610006.0984 704058.0234 764351.9196 495956.9429 251839.545 59574.99841 0 0 0 93755.86235 0 0 - - - - - 680.6764 24 4 680.7259_57.9 0 0 0 0 687480.2764 438742.7397 558699.4522 293611.82 829059.6428 0 277797.7201 493433.5412 0 324615.3375 1292063.764 291303.5736 297464.3928 1399847.71 223116.0554 1720349.146 899940.1483 939879.9025 0 0 552670.5215 1593722.831 792517.5058 1360626.191 363708.7413 0 1481521.318 320252.7895 553678.6537 2359867.182 1283381.77 0 1924742.768 983740.1599 0 317246.4679 319227.5753 397931.4094 358905.5389 379211.9897 0 0 0 0 0 0 1516158.398 635763.1046 315500.6964 0 449276.3295 364863.358 1907300.052 390995.3895 2795800.533 0 1484339.338 463435.7712 647356.0899 1656783.659 443473.5263 437973.1445 2791183.873 489080.4334 0 402380.6117 489812.4584 528167.5605 350607.8015 271050.5637 731462.7565 438803.7114 707435.5396 307418.5673 1736746.229 370472.4755 745588.7038 604260.3005 567677.4951 500691.3795 546106.0572 0 457894.1282 603976.8107 536099.4497 687584.943 470390.9799 810968.539 864909.2695 791052.4097 0 0 0 0 0 0 165857.5195 1068455.987 433396.7837 392742.6183 408870.8834 404232.288 304062.4381 608434.8567 384539.0507 0 598026.4205 1493519.678 470431.0725 334902.3294 1824184.718 462761.3266 1055898.13 327934.3796 238663.2989 2804623.578 176137.6644 279335.1315 391072.1151 726565.4697 393360.6991 1876479.948 2562036.945 551630.6819 641743.2657 413225.4443 492601.5253 351759.0273 424605.5773 661681.6696 953654.9646 1249574.844 317059.2572 356687.9086 560137.5821 624145.0883 1730423.718 454604.2373 0 0 0 0 0 0 230651.1405 484588.6205 482564.6788 492535.7582 429438.578 874789.334 673048.2685 444534.9947 510280.3592 0 2227667.071 2545482.789 1859747.165 2582022.519 0 520311.3211 0 502052.7647 665083.0368 245995.7034 234092.4446 540598.989 457662.6133 0 0 495832.7412 621113.786 848387.1908 511518.9357 376212.7449 1021377.126 476691.4566 429237.1747 496726.6703 440554.7483 551781.504 1084929.456 407056.7465 481775.4363 0 0 0 2265899.02 - - - - - 680.7259 57.9 4 680.8022_25.2 0 0 0 0 0 0 350179.8262 977372.1784 980263.71 0 1576815.386 898052.9624 2097511.91 416435.4793 1012187.787 1637048.342 966468.5842 602723.799 1961874.749 1425140.892 214678.1397 658544.3684 0 2501411.637 0 0 329935.8376 1509072.099 1040684.016 6013502.603 1462793.979 717563.636 0 1056862.133 991999.4858 5993015.577 1269450.769 550377.3699 0 976326.9136 1143797.2 672666.6756 861541.4026 0 0 0 0 0 0 0 0 0 0 0 1248096.719 0 0 1062568.751 1564959.066 1388446.857 1237973.373 642094.6495 1171233.327 1549365.901 561037.5274 2125831.706 1309521.555 1281499.344 619877.022 218689.9113 2457278.447 2344047.957 0 0 929120.4762 0 2792013.219 0 1063418.432 620170.7803 1011510.826 1065534.119 1897162.274 2598724.297 1333788.096 2162096.402 907140.3649 716163.1923 1158140.356 1325729.798 1331361.845 1574672.136 0 0 0 0 0 0 0 0 0 0 391962.2604 1302542.151 824692.9216 103773.412 1319077.29 3114266.928 4261682.94 1480132.159 1854553.248 252779.7506 674726.0415 1736165.909 1909325.474 1462591.837 0 0 0 675065.1832 0 0 728529.5657 1024994.624 1212432.703 1903220.443 914951.4195 2645330.189 1537039.082 1014859.255 1837294.463 2303125.403 2341027.19 1976314.243 551351.6637 1494813.179 552750.9532 1149552.517 1393684.145 2161034.387 0 0 0 0 0 0 608731.5213 0 0 0 1022986.114 386835.7229 0 846993.6732 1284695.402 0 5099756.827 6876334.737 2021843.25 912000.389 619419.5564 1108115.072 0 293287.5794 2005156.713 1081950.11 1176752.747 0 0 1148590.771 1206012.189 1880295.775 988080.8512 956943.1985 903290.7219 1794898.044 2081922.692 2206791.488 1947550.164 1169116.838 745075.8904 2041455.117 1111583.542 681387.9977 0 0 0 0 0 0 0 - - - - - 680.8022 25.2 4 680.8763_24.1 0 0 0 0 0 0 0 0 0 543193.8144 0 915213.3332 0 467109.8548 466126.1599 546329.2277 534467.2184 1279942.56 0 3696240.198 286527.9373 0 0 504403.022 0 0 0 0 0 0 700411.2456 0 0 895196.6945 529096.9867 0 465103.7743 0 0 498532.6086 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1138997.542 0 0 0 0 0 503528.3555 0 505039.2976 0 0 0 0 0 0 0 0 0 0 1361133.402 0 0 1078224.219 115364.4736 0 0 885724.8712 1342883.502 0 0 0 0 108248.7914 1007192.074 0 0 0 0 0 0 0 0 0 0 336981.5934 695572.8904 0 0 453434.4626 0 1196111.778 545039.3704 0 0 505615.0481 249246.5632 0 515532.7778 331394.4409 934626.6331 0 465353.4541 0 0 0 302291.5727 0 0 0 3710757.257 584912.3741 419415.2385 824509.1639 2127294.062 751168.5886 475847.1698 0 0 0 0 698471.0699 377483.5524 0 0 0 0 0 0 0 0 0 0 0 92330.4892 1070517.544 0 0 0 0 0 811505.6631 0 0 1331839.992 0 526102.8256 745167.3547 1010774.917 851986.3649 0 0 0 1061877.765 2243278.848 0 1119031.421 365600.2276 697607.0055 607340.5755 1108006.999 0 662729.3612 1010695.491 0 2131805.37 0 0 0 0 0 0 0 0 C18093 Iopodic acid M+2ACN+H Unique NA 680.8763 24.1 4 680.8864_65.7 0 0 0 0 0 0 0 0 186683.6343 1457551.157 0 1545545.302 0 447218.8405 396623.6716 0 381681.5158 0 0 618780.7298 422663.4777 0 0 543040.5296 0 0 0 0 0 0 393248.0692 726366.3614 0 0 490010.6183 0 666951.9836 0 375850.3493 366520.2239 0 0 196089.4579 3341279.714 0 0 0 0 0 0 0 0 0 0 0 244464.3482 579076.3651 1900252.942 0 0 0 0 105187.4047 0 412743.3239 0 670418.0296 1433369.135 2301663.761 0 0 0 0 263402.877 1297216.04 0 0 3069463.857 0 0 364113.9738 266561.5874 0 0 388811.0747 1004900.458 0 616294.2136 0 0 149461.115 0 0 0 0 0 0 0 0 0 0 0 383450.7777 0 0 0 1168468.512 0 0 0 0 0 0 1597485.48 0 0 258532.1596 882748.947 3749558.136 800290.3018 0 0 733692.7685 339313.016 0 0 0 0 865780.6824 448987.8872 596411.5223 0 0 375499.7006 1064509.397 0 0 0 1424687.082 358873.1255 0 0 0 0 0 0 0 0 0 0 0 1409911.351 0 1839144.098 0 0 0 0 0 0 0 1692450.469 0 312299.6261 620621.07 0 489420.5794 0 0 78794.34926 828715.3614 192694.4867 68324.66617 0 1006624.282 744102.9713 976197.2815 0 0 409183.7386 376773.2329 0 0 1506926.145 0 0 0 0 0 0 0 - - - - - 680.8864 65.7 4 680.9237_59.2 2250500.85 1274835.282 1412273.241 1087962.019 3387035.148 3265623.192 3400974.912 3671424.063 3649989.466 4379711.12 4140103.357 3870216.821 3601226.025 4262166.356 3586115.88 4077847.438 3423582.931 3270584.034 4298734.96 3910859.65 3780634.164 4534209.078 2574083.596 3794151.206 3473977.138 3590612.594 3160558.667 3669054.294 4337819.074 7631697.926 4109954.184 4106601.183 3662493.098 3992642.42 4318829.339 7581692.52 4515922.086 3970495.722 3666947.235 3911832.822 3973804.276 4070541.156 4768989.811 4529648.266 3492053.822 3471851.598 1062633.327 1561347.165 1443664.964 0 0 0 2355180.018 1113530.967 4219749.95 3473178.784 3387361.437 3555272.457 4106974.508 4084148.567 3686282.006 4101286.052 5179500.859 4657669.12 4348306.961 2990121.911 4040489.544 3842436.259 4469454.612 3972897.497 3883891.577 4156480.535 936572.2584 807530.2442 4347997.022 5772408.846 3664060.529 3857503.814 4491832.986 4239405.483 4690864.533 4588722.81 5155016.221 4728236.692 4855464.764 5162638.081 4779027.617 4615815.23 4017021.704 5252565.561 3847758.624 4027511.188 2597205.568 2523198.387 0 0 0 0 484951.5597 0 1449435.815 1559372.799 4972226.501 3868653.578 3788307.464 4037254.904 4532649.095 4725865.638 5698903.563 298577.3715 964023.6372 4700872.434 4815016.651 4298349.795 3620952.956 3846351.51 4050656.227 4211221.49 4370461.516 4692528.089 1568605.891 1275094.562 4716762.829 3742531.195 4064196.131 4579669.693 4393849.83 3958834.824 5330756.588 4478863.317 4901016.804 3837997.207 4803126.032 4169316.373 5876428.87 4235461.208 4422201.351 4124363.709 5426910.113 3289251.653 2880974.566 2307789.72 0 0 0 0 669681.0666 0 1628940.012 1668272.549 4097666.161 3334286.557 2701106.177 3256846.127 3940528.73 3791769.286 7127399.643 3149999.941 3277990.141 3881615.978 4675008.599 5140833.519 4030383.738 4777338.206 4516481.646 3506982.798 3948473.915 2189432.828 1660536.714 4109856.203 3781276.825 4005464.911 2200101.736 4247837.906 5273539.523 5445832.973 4142880.031 3682698.166 5903190.056 4591862.922 4512789.271 4638257.325 4312209.312 4326149.002 4480291.893 3215088.887 2902140.27 0 671878.1596 0 2312225.609 - - - - - 680.9237 59.2 4 680.9756_26.2 0 0 0 0 0 0 1913269.692 2810570.186 3340117.555 1954474.348 2269367.453 3532184.176 6034377.476 3430355.384 3842144.343 2492392.779 1762513.981 3260734.939 5464527.22 3521784.248 1718287.26 2256479.975 0 3615173.253 0 0 1882387.435 8111467.624 2164878.139 0 5330029.003 1990727.687 0 2733202.846 3666681.467 0 2735997.884 3053639.851 1911546.769 3383199.881 3050401.572 1812267.149 2647380.738 3752394.85 0 0 0 0 0 0 0 0 0 0 6456847.154 2304710.194 0 2868092.775 3448909.965 3181522.893 3252094.575 2945785.239 3884516.341 1862988.923 2409920.144 6103885.846 2510280.161 2332450.626 3537909.567 0 7433000.034 4197450.261 0 0 1548815.652 3839382.459 3081587.274 1513472.874 3558052.455 864421.162 3199220.921 1686261.999 4734746.098 2895354.845 3361093.464 2682751.445 3462031.083 1930269.235 2327852.907 2203752.453 2778348.191 3051209.447 0 0 0 0 0 0 0 0 0 0 2337269.461 4074610.208 2303434.877 2220888.237 3671028.706 7595402.518 6962174.343 2167134.62 2154790.257 1919382.449 2943150.575 2847724.92 5269766.428 3270037.086 2165922.245 3007823.681 4550629.274 3067695.3 0 0 3433723.012 1864862.216 3080135.044 1993138.151 2665382.299 3922135.429 3938802.428 2805561.054 2197568.584 1434781.374 5077385.131 4018727.391 1351632.926 4487544.876 2529152.766 3794567.227 3813354.504 4179779.961 0 0 0 0 0 0 0 0 0 0 2998662.147 1662227.246 1048017.781 1772825.987 3111821.455 1345438.019 0 0 4751339.888 2222003.641 3871114.284 1977044.096 0 2408609.192 4383841.663 2455708.531 3275342.235 0 0 3425114.693 2352234.087 4777103.634 2262835.658 2296982.672 2707566.51 5165895.714 3273038.613 8124796.855 3598616.209 4356913.969 3752457.009 5903273.048 3146157.033 2734426.712 1677351.169 0 0 0 0 0 0 - - - - - 680.9756 26.2 4 681.0763_24.3 0 0 0 0 0 0 0 1502833.582 717627.9274 1023405.475 1205823.304 946458.692 1466874.056 1339105.799 1331027.371 0 1868924.468 480123.8266 819419.2669 538133.0726 944859.9742 2563340.082 0 1006981.907 0 0 608861.9992 1926693.766 1561839.818 11740570.96 618221.4893 437393.6979 0 1167811.62 455722.9964 0 727409.1335 979172.731 1218176.347 0 0 0 773390.1228 831755.7761 0 0 0 0 0 0 0 0 0 0 0 830283.2131 0 1191342.975 1972460.872 1498387.54 0 2824511.476 621161.2185 0 1551628.111 2417164.527 717775.3173 1064950.2 1558414.897 0 2438680.942 2631732.61 0 0 352592.532 727843.0101 3734991.342 3257673.583 1893669.228 4815716.634 3284904.428 0 912616.6077 3022970.318 369358.4408 1807090.394 2277651.769 0 0 0 2184503.013 0 0 0 0 0 0 0 0 0 0 0 180526.9501 2432801.316 1518344.798 538972.4874 418811.6786 730528.5263 327745.7292 1512935.623 0 1684887.819 1381732.593 0 2791402.661 146383.6222 793650.5097 4101017.811 3268823.727 2466741.879 0 0 3082015.449 685533.4099 730905.122 408080.5999 589320.8114 2418353.133 988891.6366 0 5125084.294 0 4222836.068 1063333.307 0 1132627.855 4201212.648 2185064.7 162409.8063 1117642.763 0 0 0 0 0 0 0 0 0 0 2748913.628 401280.6825 0 636516.2686 927034.7821 0 0 0 4486311.478 950157.2048 89531.7175 2957816.151 0 757149.5942 533322.4392 1446599.526 1806000.418 0 0 761803.1321 2622400.265 4804604.95 620358.1233 1165750.754 1604589.39 1851048.568 1095443.261 2551134.514 0 880229.4085 1076775.511 1121819.904 938027.4504 1097851.679 0 0 0 0 0 0 0 - - - - - 681.0763 24.3 4 681.0912_70.8 600611.6925 0 0 0 0 0 1554580.224 2140492.753 0 5181943.882 4219738.633 5063408.601 319688.9038 1792636.285 0 0 0 0 1287963 3737254.894 3739389.207 0 0 2281063.212 0 0 0 5702692.004 1967290.126 0 486984.1378 915279.6693 537891.8268 1018872.896 405008.2874 6394632.606 4245527.502 0 4264163.775 0 0 893589.0242 2505968.116 4372347.974 0 0 0 0 0 0 0 0 0 0 2145548.941 1688497.54 1155694.189 943907.2904 1091861.312 4989173.851 1007583.172 1374859.639 331261.8395 507648.6866 969951.6281 560287.2615 1798745.506 2131068.989 4094149.809 3577564.918 328316.1657 439067.4269 0 0 1926373.593 3260662.264 0 3239435.046 3069936.789 404718.7827 732099.2202 1163792.284 2146872.549 879822.2835 745602.826 5239193.609 2446406.079 893867.5403 390095.8565 1029332.245 347491.022 0 327033.1128 286106.1589 0 0 0 0 0 0 0 0 2654007.344 627405.2492 701929.2046 304821.798 1296951.491 0 886398.8773 938552.4092 377383.5888 2591020.929 707186.2401 3281289.173 1335620.246 607072.469 1042095.673 1522727.449 3776851.368 4571870.818 0 442328.9305 3714881.662 555414.0549 1404208.843 3046930.893 1700584.285 492326.9539 1404435.702 1252942.9 2425051.143 469016.8486 723127.4552 742550.8296 2200108.549 1516001.113 2932173.408 499482.3632 1531825.167 0 306525.9833 294141.2797 0 0 0 0 0 0 267494.5716 0 421217.8354 0 580958.198 970889.3874 1428583.422 77734.26657 0 0 4497584.236 4172764.083 2411593.824 1843407.258 0 1388151.686 1960347.223 275083.0901 0 0 0 0 232423.5073 3852305.545 558555.9081 7752261.424 2672111.108 1640743.892 0 675235.1839 0 2156834.771 4040139.055 2017993.865 0 3870634.526 463967.2482 0 0 0 0 0 1079871.499 C20565 Cyclic di-35-adenylate;Cyclic di-AMP M+Na Unique NA 681.0912 70.8 4 681.138_24.2 0 0 0 0 0 0 0 1022860.793 0 189911.0826 0 0 607909.5234 0 0 0 0 804765.6889 1602703.172 205287.1462 0 0 0 585552.4388 0 0 0 0 0 0 293629.7467 0 0 0 4206948.187 0 190747.0477 0 0 0 0 0 537002.9999 397593.3019 0 0 0 0 0 0 0 0 0 0 0 0 0 496594.9132 0 0 0 0 0 0 2249193.059 0 0 0 0 0 3348545.179 0 0 0 0 0 0 0 578323.7605 0 0 0 551198.9844 0 122319.6605 0 0 0 0 554660.638 0 0 0 0 0 0 0 0 0 0 0 0 205409.5838 0 195589.7137 0 168581.6589 968398.2832 182351.9788 2509244.625 514414.7778 444310.771 0 0 0 382850.6199 948764.5345 0 1641775.383 0 0 0 0 319204.7064 618712.2442 620980.5573 3910061.536 0 564876.8806 0 0 0 0 103046.2334 0 0 0 0 45390.23766 868759.9376 0 0 0 0 0 0 0 0 0 0 2071048.34 0 3115902.097 311582.238 347536.4486 0 3597166.448 3551549.849 0 0 666775.0076 0 0 0 633207.7138 371459.8237 317927.4785 0 0 707299.2869 0 0 266977.5563 40462.51608 285505.142 79563.29442 0 387383.664 0 165149.7879 394652.0779 232341.1352 0 782462.8402 0 0 0 0 0 0 0 C11229;C18762 Epoxiconazole;Pyridafenthion;Pyridaphenthion 2M+Na;2M+H Multiple NA;NA 681.138 24.2 4;4 681.1854_23.3 0 0 0 0 0 0 0 143214.4257 260766.4246 0 0 0 181575.8069 0 0 0 389845.7962 83787.38508 0 1888081.923 197643.5533 215411.9929 0 0 0 0 174361.1296 452323.1323 0 0 0 0 0 298397.0524 236664.061 0 0 0 0 0 0 0 315285.7307 0 0 0 0 0 0 0 0 0 0 0 0 1258239.882 0 0 0 0 1123768.484 0 0 0 433506.5549 142039.0345 1127647.854 0 0 443071.504 0 0 0 0 0 0 0 0 0 0 159329.4807 0 325386.8688 0 2130271.101 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 957025.7672 1688165.775 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1726311.176 0 0 0 935284.299 0 365789.75 0 1703754.973 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2521223.453 0 147849.9334 0 0 0 0 0 0 0 77328.56921 0 0 88090.07753 0 0 0 0 0 65153.32676 0 0 809715.4066 447566.9209 1315574.695 3362463.061 0 0 0 0 164527.8725 0 338244.2943 0 0 0 0 0 0 0 0 C08569;C18470 Vulgaxanthin-II;Indanofan 2M+H;2M+H Multiple InChIKey=POYIZOSTYKKRNT-XWKOYBCNNA-N;NA 681.1854 23.3 4;4 681.2753_23.9 0 0 0 0 0 0 259970.9575 237260.5188 398994.172 192535.3001 484827.522 690918.1538 662213.8726 461911.1741 601872.3247 0 506374.6062 523737.9819 826884.7524 367741.792 204429.2549 199771.7011 148560.8757 149251.2332 0 0 437398.6595 561266.8787 198423.6433 0 399503.1131 331970.2267 0 208827.2487 401600.5869 2632841.027 570201.9768 281092.8638 198953.1541 605902.2904 578116.4359 399846.1183 150492.6255 773352.6252 0 0 0 0 0 0 0 0 0 0 769782.7919 55197.62784 0 834966.3541 590504.3126 2113088.916 338406.2249 765888.821 430468.1903 491526.8262 628751.6175 245005.318 303212.9697 90722.10337 287476.2008 153024.7171 798284.3361 1118954.022 0 0 583544.3062 263767.5554 328010.9312 306738.6108 113430.1729 168095.8185 310413.1512 172653.6131 389666.3169 186086.3609 500346.9217 275067.7697 617248.5682 204896.08 105669.6598 384535.5135 484787.6334 202702.6961 0 0 0 0 0 0 0 0 0 0 0 722118.5892 183455.3481 0 373056.2097 1301082.218 398394.4173 165634.2139 314117.8435 626893.9221 769013.3193 131540.832 399330.9001 615269.251 560619.545 527411.5358 206772.0732 570141.8284 0 0 256484.7317 897232.1585 403001.6559 551350.0616 633484.5972 105598.9298 373360.1196 608037.2937 241973.3742 500565.9255 986573.4401 1031300.921 154761.2959 615278.8771 655136.9224 99993.78478 366709.8543 501593.1688 0 0 0 0 0 0 0 0 0 0 297307.4995 134655.2654 126398.8871 153120.3558 258130.0746 0 0 0 1981469.237 529313.3559 99035.47596 224396.019 0 176684.011 304897.6565 633729.9127 293666.5585 0 0 426062.6309 478782.9932 950186.6225 513778.8823 870425.6022 382128.5502 486302.3181 321632.7096 602110.3471 721702.5401 572687.9087 139973.6766 1068297.358 398673.3816 849407.8884 192738.1418 0 0 0 0 0 0 C01221;C04191;C04382;C04698;C07415;C09753;C09832;C10418;C10616;C15509;C15510;C16416;C18023 Dihydrostreptomycin 6-phosphate;Dihydrostreptomycin 3-phosphate;Dihydrostreptomycin 3alpha-phosphate;Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside;Paroxetine;Glepidotin B;6-Prenylnaringenin;574-Trihydroxy-6-prenylflavanone;5-Deoxykievitone;(-)-5-Deoxykievitone;()-Galbacin;Glyceocarpin;2-Dimethylallyl-(6aS11aS)-36a9-trihydroxypterocarpan;4-Glyceollidin;4-Dimethylallylglycinol;4-Dimethylallyl-(6aS11aS)-36a9-trihydroxypterocarpan;Desmethylxanthohumol;Sophoraflavanone B;Flavaprenin;8-Prenylnaringenin M+NH4;M+NH4;M+NH4;2M+H;2M+Na;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H Multiple NA;NA;NA;NA;InChIKey=AHOUBRCZNHFOSL-YOEHRIQHSA-N;NA;InChIKey=YHWNASRGLKJRJJ-UHFFFAOYNA-N;InChIKey=JIJYZALGIIQXKE-UHFFFAOYNA-N;NA;NA;NA;InChIKey=FUSADYLVRMROPL-UXBLZVDNSA-N;NA 681.2753 23.9 4;4;4;4;4;4;4;4;4;4;4;4;4 681.3277_23.2 0 0 0 0 0 0 0 44427.37405 0 0 0 0 1449198.435 782538.5666 0 1180789.871 0 397077.2541 291724.6097 95283.90108 0 0 0 166148.2307 0 0 0 0 171289.1165 0 0 129890.9784 0 0 0 0 133283.9517 91090.27475 323260.3388 117828.3362 689332.096 0 0 0 0 0 0 0 0 0 0 0 0 0 385867.1352 0 0 0 0 0 303776.5961 318559.2037 0 0 337965.0544 942819.6911 0 0 590197.7347 0 474226.2536 0 0 0 0 788507.0389 0 0 872686.0914 0 132868.289 0 0 0 1245943.687 0 500375.3583 0 135195.2449 0 343255.826 80389.10638 0 0 0 0 0 0 0 0 0 0 244922.6186 197030.5466 80676.11922 698638.0514 0 366870.5558 325531.2113 354340.4538 237685.3708 0 267586.4678 153357.0763 88181.48571 0 289722.7918 96628.29005 0 0 0 0 408317.6457 247278.9691 206609.9211 159727.2057 153780.59 1021929.584 204941.1137 257360.4438 234462.2574 322117.3212 0 229063.2581 2508933.943 149680.2237 0 275719.4595 0 424198.1641 0 0 0 0 0 0 0 0 0 0 138156.6287 158762.171 0 154599.1105 346593.4775 123427.1285 0 0 254477.6587 1089094.734 0 185144.0014 0 176334.6609 482910.6979 0 382073.1978 0 0 121079.1076 0 361453.8328 342094.4095 0 515436.9617 435803.1826 167114.555 412511.884 0 344607.3817 145904.2683 315350.5388 405057.6318 168517.9076 224012.7093 0 0 0 0 0 0 C07405;C11715;C16607 Propiomazine;Lucanthone;Citalopram N-oxide 2M+H;2M+H;2M+H Multiple InChIKey=UVOIBTBFPOZKGP-UHFFFAOYSA-N;InChIKey=FBQPGGIHOFZRGH-UHFFFAOYSA-N;InChIKey=DIOGFDCEWUUSBQ-UHFFFAOYNA-N 681.3277 23.2 4;4;4 681.465_26.2 6347228.014 3346604.58 1056980.194 5349862.775 2490302.086 2628739.559 2651986.311 2440929.777 3129120.065 4645690.346 3766816.56 2607656.528 1600821.193 1765794.906 1839054.624 2858567.352 1542090.428 2049236.245 2040632.762 2639302.224 3067715.838 1178890.98 4738375.365 1714812.255 1870701.257 4533091.165 2536354.654 2643010.963 4403172.308 0 2819949.129 2947189.17 5362652.612 3221360.132 3233978.627 1262969.839 2041083.604 7889296.849 2733190.918 3000807.802 2755427.023 6693995.013 2135006.566 3938602.702 2567146.856 2578459.943 2753539.857 606871.8072 1628885.05 4345958.499 433325.9218 331691.9652 726631.1138 1202317.157 5064162.22 5982999.715 5236319.551 3545759.913 1987807.514 1943316.091 1971998.485 4598603.528 2475355.862 4266726.101 2158098.421 2917729.276 2100226.907 9387084.708 2783591.837 3707875.593 2842391.552 4833675.258 1088605.82 1089849.603 3341164.759 3735039.603 3560192.644 3801217.662 2926298.756 4683003.998 3433581.618 4370066.296 2353505.194 3316747.961 3106184.264 2755308.781 2636636.67 5348860.541 5320375.872 4329955.335 3618164.815 3362679.695 0 1022935.833 4242552.496 478206.8118 2128070.839 3008978.773 0 358549.4264 521426.2925 771061.3245 2761221.544 2075376.925 5024989.004 5248988.746 2500146.894 1933755.582 1528659.985 4565426.475 3478106.096 3563895.78 3057848.472 3455598.42 2203760.012 5123121.244 3753048.483 3236089.531 4789484.739 3100116.068 651292.639 1018489.768 0 6400318.081 5159060.404 4668313.234 5887050.467 5992020.387 1142933.596 1746597.087 2811102.074 6238363.305 2438399.432 2336077.036 5078444.042 0 4015004.151 2444266.503 0 5597375.284 0 0 291103.8616 2074945.354 1709579.637 1149934.174 0 5907123.263 654075.1867 894522.679 3360571.662 3001119.794 3579121.67 5080831.917 2716777.155 4714763.595 1312598.142 2049675.774 1849103.737 5894245.778 3521034.41 3403598.677 0 0 2847300.329 0 2343485.646 850649.4382 1004764.27 2078804.814 3096323.048 3669673.148 3476574.867 1442408.252 4364830.404 5955207.445 3381701.193 3174342.128 0 2497595.555 4151821.963 3294658.176 4456662.788 4878878.796 4645513.453 728852.3734 883300.2306 1000373.893 4409192.968 2446894.18 5969074.162 C15133;C15149;C15928 4-Methyl-4-aza-5-pregnene-320-dione;17beta-Acetamidoandrost-4-en-3-one;4-Ketomyxol 2M+Na;2M+Na;M+2ACN+H Multiple NA;NA;NA 681.465 26.2 4;4;4 681.4762_25.6 24259283.52 17246775.62 4429236.334 4147767.53 18545522.63 18933429.38 20824404.4 21514654.88 21656506.26 24823182.4 23650002.82 20358758.76 19316028.45 20814283.01 23990168.45 25549146.8 23449993.91 24739932.39 24449228.58 24323781.03 23698268.44 21480440.54 28081771.16 21677599.73 19446050.28 20486330.35 29597244.57 17611550.67 28734779.53 77574527.28 25018066.5 25627024.54 28571567.93 26000896.07 19461030.37 55690892.53 26300938.69 29332222.33 30183186.61 26398872.78 32607720.77 37440221.69 32564090.81 30391179.37 27943791.83 28308844.24 4044950.953 6699797.438 21785529.22 10276539.4 0 0 13466467.93 14042058.16 20445635.09 26484476.32 20643081.49 19396802.88 16047886.06 21262353.45 24290649.97 24227617.52 20523401.48 25902348.15 28746539.39 28753166.57 24553133.11 33740096.05 31660984.52 34093818.58 31327827.06 37986371.06 18030360.75 17982382.65 35170601.81 30256162.78 25013105.31 48676467.47 29870532.98 25373119.54 29991151.7 41073699 36113304.07 29578704.56 27242136.74 31911624.39 37103316.69 38648479.93 34482078.46 38076769.24 37376993.65 32175374.9 27666199.55 26906683.23 0 0 15522062.08 17998116.17 0 0 17713847.93 16939285.99 22248132.15 21568043.2 29955585.03 35947523.2 21234061.57 30762932.42 29231810.79 24725171.33 25066770.15 25746451.52 32196713.48 24091665.86 21940281.59 26567772.08 35102240.63 22879897.35 20360702.7 31580841.55 17983354.55 17307575.81 26002987.83 25443636.03 26244617.63 24433305.91 37851865.26 27591047.38 29845153.21 32483799.45 35016322.12 37165895.45 31714366.82 29529816.6 38347948.71 39649508.13 50061619.89 29880245.93 36111905.97 28407692.93 31073565.36 31820713.41 0 0 22605798.58 16798163.01 5575841.393 4656487.236 19115043.68 19045689.15 20594531.23 24130381.84 23659396.26 23251465.26 23614202.93 25915574.89 58044023.53 69758067.83 18418908.37 23824404.51 25928820.15 25273618.52 21941930.2 22283813.33 20274235.63 21737212.79 20401993.24 21384298.57 20221281.5 22477532.88 25421128.45 22619182.54 24090567.28 26828804.67 22786288.68 30821928.7 25301687.05 22119528.05 31838281.99 32410963.73 23023653.92 32471225.23 38120634.64 32771459.16 29956424.38 29156818.68 28781246.79 4658860.104 7724863.447 20023388.81 38741804.07 - - - - - 681.4762 25.6 4 681.4931_24.7 0 0 318738.2194 0 0 0 0 514508.3678 0 763408.1642 0 931223.8381 844451.5926 334737.1047 0 370596.8713 0 145392.6771 418995.5084 146636.5437 0 610326.3596 0 411643.1594 0 0 166177.5611 1047298.712 95883.19461 0 0 0 0 1896811.822 491657.2765 0 0 0 0 0 0 0 0 164110.9163 0 0 0 0 0 0 3281092.968 0 0 0 467181.8082 0 0 0 0 0 554681.2752 0 0 0 0 497004.4798 0 0 0 0 440976.8963 882185.5342 0 0 0 0 360031.422 0 270213.658 0 0 0 707429.9038 0 0 0 0 0 289277.5148 0 0 234790.3937 0 0 0 0 0 0 0 0 0 0 0 510472.0094 180487.0306 0 234171.9808 1248944.362 1299299.537 688390.4727 0 108397.3519 773751.9055 0 454890.9423 317117.2078 253787.2947 0 568312.7059 0 0 0 307697.0907 307265.6634 232135.9559 240357.7229 201618.1031 0 0 0 0 0 0 521256.8058 0 110416.1764 334265.9561 683408.5777 555827.0255 374434.6236 0 0 0 0 0 0 0 0 0 0 366327.3508 0 0 109648.9955 0 0 0 0 112256.4635 402427.574 359280.0592 179733.7569 0 0 1481212.484 0 434342.3509 0 0 0 0 1467235.505 0 0 141099.1443 589536.5118 85219.18315 1097904.311 0 0 584450.9609 606449.213 0 106803.1236 0 0 0 0 1444042.837 0 0 C07628;C14616;C14883;C15186;C15861 Dimethisterone;Dimethisterone anhydrous;(3alpha5beta11beta17beta)-9-Fluoro-17-methylandrostane-31117-triol;9alpha-Fluoro-17alpha-methyl-5beta-androstane-3alpha11beta17-triol;(3beta5alpha11beta17beta)-9-Fluoro-17-methylandrostane-31117-triol;9-Fluoro-17alpha-methyl-5alpha-androstane-3beta11beta17-triol;5alpha17alpha-Pregn-2-en-20-yn-17-ol acetate;17alpha-Ethynyl-5alpha-androst-2-en 17beta-acetate;1-Hydroxy-gamma-carotene glucoside 2M+H;2M+H;2M+H;2M+H;M+H-2H2O Multiple NA;NA;NA;NA;NA 681.4931 24.7 4;4;4;4;4 681.6148_23.2 0 0 0 0 0 0 286986.4563 0 30538.11974 0 457404.1707 374735.3412 99923.8927 424106.9991 435666.4121 453343.6239 137966.1661 57828.54579 61805.24211 294870.7956 0 223490.9947 0 90028.33692 0 0 36311.54863 629758.6675 0 0 512794.5315 172423.0455 0 139241.8597 206352.3094 0 304501.1984 0 268471.1878 0 728668.3392 83817.57008 220285.0953 0 0 0 0 0 0 0 0 0 0 0 673884.9309 288354.4094 0 571533.3936 362357.953 0 517783.7162 380357.0888 0 0 110565.8489 237079.452 0 0 332258.1079 280631.5544 290756.2296 153091.2265 0 0 172623.837 60293.74657 367550.9295 142836.235 253030.299 0 515057.0729 0 111753.8564 132133.8456 112644.1363 0 190128.803 13553.4101 143008.8074 264979.4027 168391.137 315646.6474 0 0 0 0 0 0 0 0 0 0 115344.806 82394.18629 48894.41524 201855.17 119663.4646 420881.6404 301351.4845 265083.6677 392376.8796 233535.3247 99199.40968 188376.1745 223250.169 361451.8561 579658.6345 273803.9917 165805.4381 165921.6861 0 0 158012.2154 235864.3183 0 14700.23094 446206.396 507587.6084 296978.2566 208785.8523 93945.77185 215244.6257 704020.0929 111238.6601 202699.0723 125954.3029 0 49478.15278 135053.1533 600330.7828 0 0 0 0 0 0 0 0 0 0 153404.2373 177037.8879 182395.0628 262138.3492 235893.9448 118677.5194 0 0 247159.8319 236125.0104 250657.9353 286144.605 0 117727.8493 0 107953.8215 219520.4048 0 0 346587.5602 108435.6077 252609.529 196920.3175 178715.7502 638391.3199 155378.8417 261722.479 239452.6909 102439.5268 247819.7112 344111.9941 443663.8842 193343.1149 106525.9606 203450.3182 0 0 0 0 0 0 - - - - - 681.6148 23.2 4 681.6711_23.3 0 0 0 0 0 0 0 0 0 0 0 0 0 366258.0511 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1319219.12 92326.521 136386.6005 0 825035.148 0 0 0 0 0 425404.454 0 0 776951.8135 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312295.9713 2672396.86 0 0 0 461058.216 105590.6808 0 0 0 664824.4936 992449.0013 0 838442.7061 0 0 2259700.492 199816.3865 1691536.972 207259.5316 0 235792.9892 0 0 1088395.017 0 156445.4059 0 0 0 0 0 0 0 0 0 0 539844.0099 298963.9308 165177.739 0 0 171728.9618 450129.6062 0 0 183099.0663 0 483145.8383 315840.9575 285087.0123 0 0 0 618450.4784 0 0 451489.2759 367281.1105 175544.5708 122594.9957 385707.0829 0 230531.5991 307197.0304 0 229970.3353 791877.4286 535889.9996 0 0 114186.7064 303220.1811 0 428753.7168 0 0 0 0 0 0 0 0 0 0 596672.6421 1020569.533 76037.20873 456986.3197 0 328723.7025 0 0 453998.2603 0 1276896.923 0 0 151262.9571 0 140220.7064 292755.0201 0 0 0 204873.4309 541053.0486 791862.4768 218674.7419 4391149.915 385449.0708 503107.1926 0 222454.9676 0 192323.3915 140465.0459 82444.12435 373752.4012 0 0 0 0 0 0 0 C08281 Docosanoic acid;Docosanoate;Behenic acid 2M+H Unique InChIKey=UKMSUNONTOPOIO-UHFFFAOYSA-N 681.6711 23.3 4 681.7564_23.5 0 0 0 0 0 0 242484.1366 414825.8943 333741.5313 271908.9362 798497.2588 375882.9266 483735.0971 1652671.239 614394.8841 334349.4733 146061.6832 960723.1068 358656.9519 530008.4577 86666.36429 318849.809 0 100147.7836 0 0 481830.0762 749298.4324 232547.9575 0 647331.0586 131170.369 0 227291.2994 488978.0866 0 276439.94 351160.905 230706.3829 616862.5573 596305.1422 200318.6685 466690.281 471627.6675 0 0 0 0 0 0 0 0 0 0 597493.4855 366624.8357 0 130249.2937 616825.7263 1031427.976 363094.3259 1011293.558 842318.0709 509553.9788 183583.2749 393574.8841 423838.3955 240264.4421 141580.5763 849703.0465 288378.1766 299101.3692 0 0 250763.0539 250262.2317 280738.1262 697385.6388 168135.6353 469691.793 527801.7027 104107.8794 216146.4071 191479.4766 262644.3083 306781.959 492906.6618 126215.8091 430410.4318 311131.1482 193118.9878 941519.9793 0 0 0 0 0 0 0 0 0 0 174088.5866 341928.965 107181.748 164641.5059 179077.2544 812674.8996 280187.2363 435713.505 1396573.762 213171.7466 354646.7248 329932.7605 651644.5665 397037.4 402720.6924 550498.8319 504450.698 194576.2986 0 0 82499.66721 507321.4417 290028.6805 254231.3675 771670.6877 560846.2315 374129.6455 202088.3977 613367.4683 399510.3751 266336.5327 471152.362 493307.6065 286290.5847 426889.2339 147697.1844 313584.9371 335597.1706 0 0 0 0 0 0 0 0 0 0 522002.1993 210004.6541 398623.0889 129037.9733 415201.5077 260051.5632 0 0 233231.2772 250013.2361 517510.0486 357995.238 0 202213.3393 0 608737.0478 890660.55 0 0 237024.1556 519364.3959 682266.4464 348359.378 196391.6919 395515.7886 533297.0832 151622.1193 1585425.285 197119.5059 201985.2938 286899.8143 457130.7461 102673.9225 364668.8127 88464.17873 0 0 0 0 0 0 - - - - - 681.7564 23.5 4 681.8053_23.5 0 0 0 0 0 0 519558.4655 0 0 0 0 1898619.869 371838.2097 0 215739.2631 0 146932.6925 595636.611 485823.7139 0 970397.7067 0 0 217226.045 0 0 203071.993 0 0 0 355752.0852 421633.0484 0 458073.286 568574.9755 2819340.903 201722.1726 482356.5045 0 175663.1052 310869.1263 162997.8278 0 448153.879 0 0 0 0 0 0 0 0 0 0 1711600.013 0 0 342042.9628 209084.4862 0 266668.9515 848449.5231 531481.4484 0 258704.9123 773385.0424 0 40129.8547 380821.4653 0 389903.4561 831755.4369 0 0 343885.3658 0 386833.427 287381.3656 1701699.105 0 409096.2786 0 182021.876 805498.6772 376656.405 0 943431.7062 434887.9927 317774.9102 476663.2651 240842.5357 0 0 0 0 0 0 0 0 0 0 0 202677.4239 260208.1877 253404.1346 193936.0551 204766.5074 666498.5756 459092.8807 423140.6115 347455.2343 411498.2017 448614.5297 634449.622 272464.9535 367859.198 213275.5197 298924.7551 440854.9467 198703.0811 0 0 2037013.069 408603.0795 195828.9029 198451.2983 563977.1644 778255.0562 586598.759 0 0 447710.2973 457313.2517 1314364.719 463905.7405 328259.0385 251280.5998 1066290.571 1087935.084 358499.5273 0 0 0 0 0 0 0 0 0 0 0 151826.8615 181581.6965 243343.3839 548106.9353 0 0 0 406992.8993 1125592.859 115696.4121 265848.0346 0 0 0 331243.3412 329739.2997 0 0 365503.0857 0 983079.9483 149193.9689 252538.1743 362308.0632 855204.0578 181652.0993 0 345738.0251 664611.8869 713886.4656 243147.0429 106948.3082 0 0 0 0 0 0 0 0 - - - - - 681.8053 23.5 4 681.8978_23.3 0 0 0 0 0 0 0 182032.9376 314656.2553 0 782802.8303 501251.6818 437635.0529 0 375572.9533 364175.522 2206146.082 168711.5034 0 0 168068.684 906539.5111 0 149886.3938 0 0 86712.75452 571544.5665 118094.7319 0 217297.8967 196100.782 0 210407.6648 186836.8744 0 179671.7372 0 136141.9085 239569.5702 207524.278 0 392865.8111 320405.4296 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 549176.1744 771263.9836 368618.3593 0 85567.40008 1156432.225 1508552.933 0 331795.4501 84329.41699 510363.5574 1423938.163 0 0 136516.0745 306863.1063 707423.6612 587329.8511 118321.1165 138915.3647 149172.1105 390540.7976 489364.2369 485595.7339 127351.0477 429723.6927 0 653293.0438 261171.5645 0 306916.8009 280436.1192 0 0 0 0 0 0 0 0 0 0 518515.4711 219095.6026 79419.4329 389404.3916 542310.1185 239870.7154 185157.0978 1163783.788 103213.5335 271022.995 93616.85968 1193497.387 120460.7522 256356.7621 182369.0499 600908.3384 453964.2148 189681.4784 0 0 164177.8393 594499.984 508996.081 355390.6081 0 370943.5992 0 392569.5624 391423.4297 260498.5516 419210.5851 474310.2569 357164.489 279548.4504 86582.5798 249985.7737 360570.0778 181121.5735 0 0 0 0 0 0 0 0 0 0 1011256.649 0 0 92914.7065 177845.7684 463451.1138 0 0 613564.2403 0 0 0 0 0 0 668616.1996 269687.7825 0 0 0 0 654970.3739 152951.6585 1428519.052 278496.2343 1002586.241 0 565488.6642 673586.2974 690054.1685 642777.0636 392486.6492 839912.7523 24327.83501 0 0 0 0 0 0 0 - - - - - 681.8978 23.3 4 681.976_25.9 0 0 0 0 0 0 882717.3782 1860441.297 1705318.661 1178716.889 1610010.393 1708641.654 2126580.738 1531917.584 1911469.866 1441874.515 2628220.367 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416297.522 2193621.107 1006658.765 1027033.617 1032120.865 1290398.379 869438.8901 2952543.673 989542.6178 1252618.945 1182532.564 1961420.153 330350.4827 443647.6603 280575.7832 0 0 0 0 0 0 - - - - - 681.9967 25.5 4 682.0426_23.3 0 0 0 0 0 0 497732.6876 0 0 0 0 0 0 175535.04 0 0 0 0 279642.8681 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131450.6152 0 0 0 0 930579.876 0 116892.9683 43729.1998 203444.0246 364546.6915 0 0 0 0 0 0 0 2340273.438 0 0 0 585078.3886 1403676.624 0 0 152607.8594 0 0 0 331941.2197 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 645710.4613 0 0 0 0 1835942.427 0 0 597943.5595 0 0 0 0 0 0 0 0 0 628053.1965 0 0 0 43062.63003 0 0 0 1009867.259 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1299615.45 0 0 0 0 261129.9939 0 0 0 0 0 0 0 0 0 0 0 0 0 633436.1461 0 0 691278.7695 0 0 0 0 0 151823.1724 0 0 0 0 0 0 0 0 - - - - - 682.0426 23.3 4 682.1422_23.9 0 0 0 0 0 0 710358.4257 232488.9756 413120.5437 277620.4769 456053.9592 194772.2123 327660.9778 265782.0197 255497.0321 338875.0941 354056.7398 196513.8878 426292.7503 474273.5649 152129.9208 318009.8076 0 271287.3717 0 0 214878.5046 624224.7125 135752.3745 0 406158.0287 242739.3633 0 181287.725 647133.8177 0 319273.2552 213782.9878 182865.4367 222047.2967 241421.2611 177840.5165 173910.0111 135855.8436 0 0 0 1534341.211 0 0 0 0 0 0 364218.4468 103960.4475 0 154921.6713 404792.659 271196.4055 217361.0783 400286.7703 504065.0714 242451.3942 300079.9677 537890.3943 228352.0129 197468.08 489849.6785 55942.60247 620371.9573 680519.6389 0 0 724433.658 502766.0734 932956.8022 122019.4688 548801.4467 0 719630.1168 65796.9553 363310.905 439601.4285 552414.3779 753336.4451 335267.9293 0 350978.5453 0 427505.0695 435238.7312 0 0 0 0 0 0 0 0 0 0 219210.2199 281771.7351 106506.029 171778.7485 299403.1347 548469.4724 345912.6696 337161.2578 331785.5175 262921.246 418944.7034 332744.2806 319605.4163 214300.2099 279774.5236 256622.6168 364410.4482 390043.0752 0 0 772433.6775 221650.9387 521336.4764 240420.4727 362691.659 225005.9747 315048.4343 234705.3556 147709.9848 203026.8066 1309166.727 571229.3022 444792.5759 341326.1628 274529.5814 211492.4943 430178.4228 620824.34 0 0 0 0 0 0 0 0 0 0 320620.1975 538127.6486 196479.5678 189512.7933 345494.8699 183947.5655 0 0 755264.5727 135109.8906 414058.0862 228529.8768 0 0 339353.2367 351188.9413 331275.9664 0 0 211532.835 418773.4891 728527.5007 592513.1913 363359.9104 420699.3612 222948.1027 507741.727 847371.7109 303715.1093 358428.5929 380649.9017 764008.032 334298.7718 180297.9022 0 0 0 0 0 0 0 - - - - - 682.1422 23.9 4 682.1576_50.8 1302972.738 2671456.76 2443399.917 2610627.141 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2863082.098 1854353.831 2512091.274 2011399.313 3282069.544 3129586.42 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2130729.765 2003350.641 1558843.713 1875365.723 2614978.072 2946094.658 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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746371.6823 758806.8264 228806.2151 669087.367 86411.26273 211590.1914 0 0 0 71372.41624 438482.9565 0 0 115963.8331 209641.0663 751004.3007 225465.4057 507701.6371 264067.7592 121078.8486 629046.5865 70903.53069 0 113751.9642 0 215044.7531 555815.3558 0 121769.9435 0 0 0 0 0 0 - - - - - 682.2233 23.7 4 682.3072_23.9 0 0 0 0 0 0 78756.07052 557366.8988 628406.8342 293877.5834 551190.715 617424.6031 809867.4787 559553.9788 680317.8688 640923.436 748213.9377 663936.0706 639396.5453 851608.0222 350682.4738 509754.5739 0 794061.3134 0 0 297734.9746 736337.6868 226212.2555 0 997622.0353 561228.5178 0 476626.0847 681951.4305 0 541638.135 361894.958 294026.5325 459471.8976 321381.4558 232193.4721 59870.43155 184375.2853 0 0 0 0 0 0 0 0 0 0 535949.863 291445.6227 0 261056.0544 483977.4876 420781.2039 1243664.004 323839.6372 1038101.47 464306.1188 482239.3343 872340.7029 638110.8406 302112.544 662906.1369 281209.4381 512705.2895 667202.5406 0 0 482110.9621 504126.274 763219.3319 436920.0369 341987.5138 225878.519 947914.1235 274812.751 495011.49 482027.1488 566702.6223 641946.0944 460953.9407 302765.7219 788332.1992 227598.2829 656421.7464 513942.6849 0 0 0 0 0 0 0 0 0 0 215052.8642 498813.0545 166093.9717 298347.2269 472717.4909 515431.8568 1121880.261 947255.6764 309176.1742 308761.0554 533041.6954 386133.5975 806383.9911 943765.0552 343766.3345 513527.7808 840262.2022 439932.34 0 0 559868.4301 416953.6798 662732.1553 412297.5466 620358.2386 489160.339 776228.173 987985.3822 348008.0881 366479.2152 699389.0383 941097.2787 406127.6897 306586.3942 171896.0251 482910.2676 424693.4476 610850.7962 0 0 0 0 0 0 0 0 0 0 487114.7745 288746.0878 414099.7081 336302.8258 413146.9084 312694.0154 0 0 606363.9925 465545.341 309272.1735 451869.6571 0 442883.4884 815778.0869 530026.9792 579066.3694 0 0 457058.3553 772632.2097 791116.8739 559904.639 736792.9799 728941.5834 601948.4583 518337.2196 1329485.787 390990.2267 486304.223 406507.6881 937564.9884 402790.5426 249352.9911 149292.96 0 0 0 0 0 0 - - - - - 682.3072 23.9 4 682.3545_282.9 533384.1801 722347.0157 438080.1983 543083.4048 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274332.3034 459677.0145 549040.3753 803382.2181 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 441861.6996 540723.824 430678.6911 435631.1264 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193169.1453 216101.9527 304381.4849 246551.6084 292215.7483 170391.1424 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237570.2455 185999.6195 175812.8693 1052854.737 C10008;C17969 Lasiodine A;Minosaminomycin M+H-H2O;M+ACN+Na Multiple NA;NA 682.3545 282.9 4;4 682.3599_23.9 242900.2701 0 0 397387.5865 426741.9463 141749.5694 143409.4927 822343.3972 0 345992.9919 0 0 0 0 183415.5588 0 226063.9778 1360162.001 0 0 273973.499 158015.6697 1271618.679 151001.5048 226929.7918 195969.7337 0 575778.9471 552554.438 0 0 313339.9651 771897.2937 1129111.518 0 0 1675074.081 625972.5534 1476583.103 610318.8767 388226.6215 594876.4862 1225030.845 446400.491 850891.2715 666854.8957 0 0 299060.2865 0 0 0 580377.8541 760757.9234 1101519.569 973542.4927 1112549.445 1374536.729 0 314040.9844 0 702951.078 0 672423.3887 921596.8226 2280183.838 532788.6284 1014986.645 564906.7813 1229897.875 0 759164.7654 1096968.144 745644.4783 508510.3608 341818.1248 1663639.052 971299.726 467922.555 451402.6042 269620.6832 835859.253 0 0 516551.3505 499347.253 833487.6423 766309.9711 313386.2318 796360.9868 474684.6581 472736.5669 1112366.222 1012887.91 0 0 0 47064.1416 0 0 717348.9222 660464.9872 706135.6725 0 500051.4365 942651.194 174707.1561 0 0 253554.6524 327393.1378 410717.2017 613666.813 1101811.73 630828.7547 785699.4067 879890.9614 454232.7523 475285.5259 1140175.888 759750.7885 609015.2791 293684.0442 788021.1607 491255.9314 586532.2768 424232.9431 789645.6179 611731.1084 217543.7092 652893.2827 671444.8416 0 0 383908.8411 651444.7548 584223.0434 244052.0589 471195.1682 270475.6543 639315.2598 613454.9273 0 1072382.728 33807.79974 0 0 1998499.195 823711.4353 738954.0392 1348036.565 202623.7328 402934.7636 416882.5156 69802.21969 660624.0496 0 0 1295097.631 503738.971 479636.547 410131.2883 1757631.44 0 0 410590.5888 62040.84639 768021.5996 716370.2476 0 1260969.363 0 832286.2116 17118.84184 341673.4588 22910.85922 95618.7937 0 0 454090.7573 69732.90452 0 241931.0338 506452.7648 1286310.708 708669.9627 953584.9534 0 0 93038.55411 792830.4781 C10008;C18003 Lasiodine A;Lividomycin B;3-Deoxyparomomycin I M+H-H2O;M+2ACN+H Multiple NA;NA 682.3599 23.9 4;4 682.4655_24.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41890964.08 0 0 0 0 0 17998080.94 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2584278.195 0 0 2893193.208 0 0 0 0 0 0 3852423.945 0 0 0 0 0 0 0 0 0 3515238.48 0 0 0 3905921.829 0 4215821.392 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2574625.384 2687872.282 0 0 0 3250164.536 0 0 0 0 0 0 0 0 0 0 0 2939685.121 0 0 0 0 0 0 0 0 0 0 4644344.129 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 42876708.42 29985431.89 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 682.4655 24.8 4 682.4867_39.3 6558535.33 24565643.53 11233868.2 11554819.16 9822328.352 10489777.04 17536069.89 26257548.51 28026068.97 17503742.47 22707128.47 11729683.03 30903715.45 32099963.61 32402296.49 22002788.38 24123000.79 16316524.63 32902454.44 26706310.05 24676225.74 30723989.7 7791742.342 36289211.08 10481964.6 7577591.114 23544913.98 31038940.1 19060920.96 75113630.46 35698295.84 20889419.01 11830583.03 25651017.25 27625718.85 43944316.46 21540840.52 21268191.96 23341984.16 32001010.41 30059191.55 24290464.8 28029608.6 25057146.47 7608872.867 13962747.93 13528560.66 13011049.35 22473357.53 15083950.47 7634963.67 6989334.177 4735906.506 4714428.781 31445477.63 19640193.47 9962680.698 18309594.89 32099135.29 21337702.5 25522556.2 26826107 35564160.89 19314724.64 28112937.25 41513681.53 25309371.88 22837110.75 36235202.89 22319792.71 59606845.51 36163494.8 6895220.094 5969350.789 27582479.29 40946379.89 23760735.87 22417739.59 28393348.63 23410957.39 22719464.47 26946787.87 45552469.07 31252790.48 23070227.4 36245306.26 24215097.84 20526415.92 27339925.43 21382404.72 28660183.82 20117837.85 11453081.52 11037406.59 7401662.058 7836991.877 16789570.2 12250219.28 6392553.188 6468833.189 4189993.487 5178511.358 22103707.38 31987823.06 16425730.31 18734891.21 28537386.24 43193807.65 52597856.33 29651731.52 25646518.61 20006952.9 34484289.08 31895860.26 38725697.25 27684039.77 27960244.89 39413368.26 33783069.26 31565734.52 5746400.496 5139101.49 18710827.4 28201202.54 23967180.68 21241817.72 21560351.63 18912558.73 37829877.77 28595192.53 28463634.93 25078482.49 45412353.42 44468784.12 22778263.62 24648562.22 27274187.57 27399704.8 29307166.8 27438742.73 8254140.234 8569084.497 5321284.706 6082475.857 13236716.68 13917632.47 9653042.968 10570167.21 8870607.332 9529712.429 29256988.27 20329469.76 14499451.78 18851627.85 23599431.27 16574451.91 55911183.76 61856415.78 22108824.54 20729946.12 23841990.48 21402013.3 11288081.88 18810130.57 36109208.79 24385421.53 34294034.85 9469086.904 9344239.582 25561870.82 26728837.98 43048110.26 24356029.19 25651999.5 19254498.57 36640322.45 25971312.18 50427238.58 25272302.56 35643884.27 25396717.38 39113866.93 28146654.79 23567087.36 17604549.07 12339424.24 12262243.24 11425303.44 11475864.22 15911885.97 16078060.82 - - - - - 682.4867 39.3 4 682.5025_56.2 0 2660382.063 1957491.667 2348460.843 1696761.626 1632754.191 1040208.052 1737961.441 1393805.737 826321.4021 1752631.144 0 0 1485776.101 1017581.702 0 0 0 0 0 494834.1054 1486156.466 0 577126.3095 1407825.954 992415.3371 643636.519 0 1930887.711 0 0 914059.6795 1544789.127 793144.4394 1435690.211 0 0 817895.426 981532.5803 980097.3761 1492024.125 645287.529 813385.9436 0 1955921.187 2097721.529 2661578.862 2094052.512 3203921.819 1973495.241 1886099.49 1556164.018 867246.2461 844806.6091 2061196.373 0 1613858.345 0 1045331.837 0 0 1292227.953 1399711.181 1174316.319 0 1811367.148 0 2187394.554 1336923.192 1107020.937 0 2145721.219 1230254.744 890009.4743 0 1468889.452 1450595.587 908700.7382 2088720.326 870787.8623 0 1461871.325 0 0 0 0 1930180.099 1488299.128 0 2581374.509 2009533.447 0 1416866.031 1278847.905 1514169.348 1694600.814 2258024.474 1948210.963 1994445.264 1828278.241 495382.6713 786567.0928 0 1144157.873 1231161.215 600251.2894 959280.7144 0 0 0 1303491.382 1650735.083 1609319.049 0 0 1947495.613 1002047.637 1299940.497 0 1800400.466 1496217.254 745008.8019 0 0 1620175.484 0 0 1994761.001 1417715.715 2024726.446 2541106.833 0 0 1334064.653 0 1610269.955 0 0 1090414.799 1391550.198 1865739.896 1369497.574 1942825.885 2484263.846 2519883.549 2394294.231 2191515.557 2541204.442 816706.428 930309.4949 1872645.077 738628.6938 0 1071290.679 1716700.771 1441928.958 0 0 0 888612.6287 1561014.313 2641000.826 0 0 1346591.551 1770003.617 1374386.053 1322739.177 864386.4317 970334.2236 1379794.434 738391.9617 1491490.776 1247992.85 0 0 0 0 2586902.824 1204624.836 0 1686539.443 1038317.599 0 1520257.941 1293295.963 1525870.226 2434214.038 1938815.926 2130385.207 1451192.527 C18137;C18138 224455-Hexabromodiphenyl ether;BDE 153;224456-Hexabromodiphenyl ether;PBDE 154;BDE 154 M+2Na-H;M+2Na-H Multiple InChIKey=RZXIRSKYBISPGF-UHFFFAOYSA-N;InChIKey=VHNPZYZQKWIWOD-UHFFFAOYSA-N 682.5025 56.2 4;4 682.5862_55.8 1689087.347 5853120.813 1692407.362 5035587.994 2115904.375 6363122.944 2462005.917 2465886.672 2500758.748 2405987.354 2330877.264 2512271.997 2387612.44 2385056.98 2594708.107 2313383.621 2556296.138 2685391.668 2749851.708 2611364.153 2332744.223 2462206.217 6421121.919 2567502.411 4223655.551 4461297.51 2545105.679 2482824.846 2598719.383 7322595.108 2521759.151 2501696.996 2415229.028 2581638.64 2459285.799 3870795.506 2554440.725 2638663.222 2566702.214 2625313.636 2512957.486 2736026.722 2437081.586 2520214.48 8205518.936 2415891.424 6229060.82 3610247.529 3676155.102 2206033.859 5639617.13 1653980.75 5398594.626 4036067.464 3002821.24 2832295.15 2569751.086 2956592.811 3009909.064 3029255.778 3119528.169 3221363.804 3238275.592 4170118.098 2726242.847 2678818.186 2771609.099 2645243.41 2807111.912 2553373.389 2987939.663 2737686.999 4490671.453 2259284.76 2751996.999 2685965.058 2948558.883 2678359.73 2780415.636 2769673.101 2665181.274 2738203.508 2807084.71 2537162.223 2898524.804 2555762.204 2662005.254 2689000.422 2858186.64 2572686.93 2936129.481 2819030.111 5403797.539 10091308.62 3915096.097 4819727.145 2886857.063 8358090.923 4968485.685 2705151.984 2280248.417 2356921.532 3318215.575 3233777.857 3111997.731 3429466.516 3247068.942 3505870.592 3493940.793 2253193.417 3036685.455 2946381.157 3156376.727 2965231.348 2970231.37 2952948.044 3125285.241 3030742.007 2882243.85 3307514.777 2370479.422 2553243.462 3261644.445 3150744.775 2878130.496 2916508.393 3464246.792 2880360.127 2583116.673 2639709.702 2975090.169 2924391.875 2855226.837 3077702.798 2785295.351 2885712.314 2999955.313 2897722.557 2867427.464 3166634.638 2624438.362 6257493.912 7012576.368 1243407.47 1079405.804 1542891.45 1444857.568 4423019.452 1806231.015 2275799.599 2951044.392 3230383.368 2873182.027 2866939.52 2937215.625 3121778.802 3853656.614 3190588.496 3133748.648 2829548.767 2880333.058 2822207.826 0 2866606.648 2892842.604 2914879.386 3136307.572 3595566.863 2245375.889 2893119.222 3163053.198 3209356.622 2798487.652 2948665.65 3189812.782 3049044.86 3121422.667 3261659.349 3648697.963 3233536.556 3062962.449 3308595.524 3306410.922 2944598.017 2822770.789 6008167.075 2793445.936 1618807.764 4594643.352 8756891.127 2602414.39 - - - - - 682.5862 55.8 4 682.6395_24.2 0 0 0 0 0 0 391790.4519 244478.1403 652978.5391 0 625592.4578 0 1659912.437 549582.0443 0 461610.033 1088746.32 1546457.083 2148363.774 599128.2489 69067.19747 756656.8554 0 0 0 0 600791.813 1489654.242 0 0 1279135.381 0 0 376557.1662 550574.6387 0 686176.6107 396363.2096 483276.5245 0 602535.6944 495468.0574 0 417020.0481 0 0 0 0 0 0 0 0 0 0 537875.7499 455943.7398 0 593123.4898 635592.9154 437034.0844 584672.716 573404.8148 0 338063.8658 409251.3596 1076215.828 805411.3321 465863.8831 566567.5197 400516.3191 945472.6634 913595.1319 0 0 454693.575 455392.2323 1132508.361 670607.8682 4474735.771 352330.2472 681966.9779 396117.94 943067.3426 746088.3953 614132.4615 0 664181.7716 473062.0599 538665.0077 0 956196.3538 680659.5037 0 0 0 0 0 0 0 0 0 0 337463.7241 683878.6081 431045.5735 402483.8478 1014000.002 753758.9206 1021623.095 0 557427.3552 480506.8325 525442.9236 451244.6931 0 0 481376.9094 4114839.316 570256.7129 532655.7063 0 0 0 678074.4493 601874.239 457394.3459 590403.7001 702641.1758 724890.8003 428670.288 490289.8156 627142.6591 1146378.995 764211.9455 501129.8775 338661.3744 484226.6236 489054.346 772145.8552 614686.258 0 0 0 0 0 0 0 0 0 0 45218.8441 0 93153.6563 574164.398 1407729.812 240204.9323 0 0 736894.1625 734613.9555 723938.0448 816765.3906 0 0 747334.8734 485722.9438 970137.3248 0 0 788165.6287 0 1836959.038 392190.8996 363166.0958 565235.8149 1296274.518 387998.755 2314017.04 744687.8988 1182260.561 142342.8677 1311112.234 229166.7597 713962.9275 69757.12801 0 0 0 0 0 0 - - - - - 682.6395 24.2 4 682.7229_24.2 0 0 0 0 0 0 0 0 0 0 257200.9 0 0 0 211728.1881 0 0 818391.7661 0 0 0 0 0 431784.4403 0 0 0 249174.3697 0 1137009.444 0 0 0 0 0 1310112.983 278041.0184 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255965.5014 0 0 232644.5415 290423.5256 0 0 0 0 0 0 459972.2065 1298002.756 0 409319.6148 0 0 0 0 0 0 0 397546.4565 539434.2683 482247.0388 1727684.182 255295.3435 349174.0345 955045.4757 0 295219.3562 601594.6858 281547.0654 0 348619.5812 0 0 619574.5112 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 409214.3946 546690.1909 0 932443.6538 66112.78497 219755.3097 0 1513639.129 68954.00543 0 0 463017.7825 411117.951 0 0 0 0 419800.5488 0 0 275964.8371 308149.5851 259181.9994 0 0 0 0 0 710469.0611 0 0 234834.6424 0 0 0 0 0 0 0 0 0 0 0 72629.42081 754951.2167 186288.0727 0 161561.8966 0 0 1523422.164 188312.6643 0 0 0 0 1042118.507 0 854373.9942 140843.8491 0 0 0 0 0 578024.8576 0 295948.5665 547731.2501 0 1065798.371 0 0 609362.0409 0 276763.0386 0 246441.6702 0 0 0 0 0 0 - - - - - 682.7229 24.2 4 682.8041_65.8 3716172.07 2399987.32 2951579.661 3035912.553 7172566.495 7474629.492 6937819.96 8384788.086 8240387.225 9671419.058 9488830.563 8615273.606 8328154.254 9622312.635 7394263.242 10548966.67 7592989.322 7041539.069 8714113.352 7804478.711 7905785.931 11283783.61 4092509.268 8524395.428 6896708.325 6949618.579 7519315.709 7777071.722 9184406.657 9249124.74 9258861.1 8576118.65 7574434.915 9090029.547 9099620.2 7681719.396 8532170.176 8312839.928 8649340.013 8811288.162 9493900.693 10030768.44 10192920.51 9470185.377 6728600.042 6945712.457 3052729.005 2933002.559 3901910.854 3446066.075 2908039.316 3186131.301 5187054.596 5219825.7 8938535.856 7389650.045 7707743.763 8813120.821 8461092.892 8261577.4 9133549.393 9380569.397 10629748.01 7834329.825 8073512.266 7833624.977 7636212.149 8182460.212 8045770.492 7773192.016 8916179.077 9890805.784 4450801.087 4954904.434 8797724.324 9747170.541 9080110.193 7830620.554 8144067.245 9085784.254 9807008.809 8434660.739 8994505.381 8993929.407 9207560.575 9906098.606 10004785.22 9289384.119 8245305.063 8965497.545 8165232.118 7396906.593 5968282.292 5961838.226 2864728.613 2696851.717 2551102.651 2491845.353 3661621.183 3724450.139 4811044.119 4541877.191 9030778.998 7915435.704 8187979.488 8489236.457 9436211.104 10557039.15 10931246.69 7232666.61 8353618.387 6567498.282 9604714.032 7899513.775 8411948.919 8128967.639 8315871.585 10681461.03 8546002.291 9698865.707 4597221.881 4407667.157 7987103.889 8501083.268 9155618.113 9151635.393 8955544.365 8274679.828 9890657.175 7960095.757 8481975.354 7572032.941 9468322.886 8972367.578 9500570.547 7896312.444 8648525.448 7967998.213 9146867.766 8555963.089 5800033.476 5543810.949 3237492.959 3233541.252 2756942.917 2859294.227 4036087.526 4414824.232 5138003.975 4551198.922 8772507.735 6576728.92 6742577.643 8943597.608 8329112.663 8058355.858 8433396.853 7726823.337 7477645.494 8249459.215 9703845.843 10427613.01 8500850.082 8350019.11 9494834.268 10107441.95 9978344.026 4698946.576 4997819.241 9345672.592 9804741.175 9786876.651 6790112.007 8391061.585 9980740.375 10206437.36 8860022.743 8501830.436 7192350.274 8899778.011 8846804.717 8266528.351 8989873.676 7443241.765 9095161.546 6122943.867 5965161.382 4164748.498 4176671.76 2995256.275 4920096.933 - - - - - 682.8041 65.8 4 682.9213_59.8 3345434.562 0 836257.6319 894026.251 1974915.405 1998370.454 2757690.55 2164172.324 3052248.236 4922272.981 2432521.118 3056175.654 2155895.891 3543085.383 2177428.945 3438431.584 1990206.15 1916300.254 2517191.65 2332312.446 2308658.502 2748937.79 2500096.825 3935743.532 2030236.758 4658931.739 1935886.619 5597338.581 2502960.572 4874210.444 2319318.573 4355815.294 3062569.249 3209488.232 2537895.748 0 4691706.868 2380391.224 2153352.513 2379494.19 4420541.715 2429900.986 2780695.302 2799427.348 3641283.292 2082077.874 769596.0908 739642.6595 0 0 1009129.643 0 0 162387.7994 2871278.742 2263192.258 2020218.116 2251179.484 2819959.086 3187595.127 2344413.041 3219072.628 6630254.682 3412843.387 3060018.768 1860627.689 2801016.762 2827579.34 3138759.177 2788421.596 2660187.026 2831422.795 0 0 3271043.83 4459012.026 2629975.124 2573896.349 3441777.192 2645168.975 3160283.522 3360415.603 3852838.52 3656569.89 3286654.271 4042930.795 3424222.112 3292042.439 2567762.486 3801208.088 2471579.476 3018157.358 1443762.436 1140284.506 0 0 0 0 0 198781.0127 935440.2454 1090733.224 3203074.834 2584720.227 2632347.932 2588555.622 3186472.217 3254471.518 8489076.069 519501.9918 736382.3795 2306383.976 3262033.042 3095002.926 2511685.766 2683862.878 2775002.234 3067652.978 3245691.374 3138744.246 1028782.886 777826.5769 3137062.86 2524994.598 2490365.499 3004486.591 2686669.902 2557567.812 3626685.59 2957290.802 3405864.4 4431584.934 3451072.22 2935994.744 3852613.927 2796815.263 3161316.127 2964228.448 3449625.86 2326383.644 1927752.442 1930466.912 0 0 0 0 0 0 1171420.549 1306535.105 2899300.609 2110592.512 1842320.559 1982901.968 2728409.686 2365102.614 10281708.02 0 2052890.879 2519739.024 3026466.939 4949995.566 5129492.629 2449900.392 2206839.038 2352650.592 2647864.884 1291666.973 1211647.796 2721966.37 2538168.002 2539275.871 0 2541127.376 3143903.914 3476781.179 2800781.548 2278518.768 3777688.977 2964683.775 2970873.451 5349105.463 2742874.252 2556124.269 2767073.816 1895113.418 2041347.589 0 0 0 1530277.094 - - - - - 682.9213 59.8 4 682.9836_26 0 0 0 0 0 0 1639153.444 3116424.781 3973541.973 2757369.141 3026060.41 4258632.145 11513190.35 4530874.478 4318326.555 3482778.426 3599561.975 3758088.359 5904983.045 3694073.343 3264530.459 3530623.25 0 4894391.122 0 0 2925686.332 8586916.544 1727168.429 2160315.593 6540658.991 6112674.816 0 3583637.478 4155937.365 0 3716542.533 2799320.685 2616684.882 3759094.916 3615777.457 2980646.116 3256528.959 3027704.791 0 0 0 0 0 0 0 0 0 0 5597134.168 3205328.59 0 2886615.566 4219599.742 3509698.144 3310786.781 3375428.749 4129244.75 2274726.661 4388259.206 8739149.424 3713841.581 2913685.932 4472736.335 1788400.664 11747241.69 4169344.067 0 0 2954117.511 4071276.698 4140458.687 2650850.272 3488142.409 2800921.801 4288552.321 3021129.665 8017246.631 3836331.161 4591307.594 3762588.121 5048306.597 2858190.918 5171990.256 2859206.821 4418398.311 4042018.909 0 0 0 0 0 0 0 0 0 0 3140130.111 4837745.996 2374040.032 1892594.044 6950956.103 11270403.63 8986138.102 4630510.512 3259411.076 2479282.725 3901587.797 5857322.894 6489818.745 3477464.04 3279609.092 5386292.343 4792904.551 5664768.813 0 0 3652555.98 3888831.335 4017122.643 3910657.042 3508296.322 3344914.985 4755979.645 3660284.17 3012823.705 3341576.388 6276951.24 6631384.306 2801280.475 2896961.815 3199390.639 3329215.804 3816239.363 4636120.273 0 0 0 0 0 0 0 0 0 0 5515748.9 2810397.442 2488834.638 2525034.229 6103204.998 2277895.376 0 0 5928083.417 2952490.74 4817783.938 2935990.162 0 2990157.276 7373413.286 3856189.484 4776743.053 677639.6647 0 5191489.892 3427073.192 9900559.41 4849402.482 4005809.804 3773907.358 4888408.66 4973649.921 8474304.658 4154837.653 5246660.126 4146265.077 7839724.5 3428987.042 3041047.264 1890397.401 0 0 682818.0178 0 0 0 C11066;C14389 Bifenox;MC-4379;111-Trichloro-2-(4-hydroxyphenyl)-2-(4-methoxyphenyl)ethane;Monohydroxymethoxychlor 2M+H;2M+Na Multiple NA;NA 682.9836 26 4;4 683.1379_23.7 0 0 0 0 0 0 0 0 0 0 0 194739.3624 0 206930.4506 0 0 107317.7582 0 0 0 844833.2335 0 0 92804.409 0 0 0 833223.4926 0 0 1297039.079 0 0 269871.8575 1245241.814 2740257.035 0 0 0 0 348883.825 0 0 0 0 0 0 0 0 0 0 0 0 0 371713.5202 288428.0116 0 286824.0678 1875618.475 480180.7822 320376.6873 0 0 0 0 404353.4206 463823.9528 272739.3917 350303.528 359401.676 501598.3365 1308295.822 0 0 0 423992.6632 327119.9367 583072.764 337783.7793 1129910.857 463335.1527 294569.3574 361693.995 358893.6965 510435.3162 349442.3192 0 472901.0583 393144.9933 462757.2507 321643.6221 3837875.116 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313593.5925 1224547.165 809579.0388 633867.9489 173911.4566 0 670332.3465 0 748307.9648 0 269969.59 102915.3425 935409.4263 816814.2861 0 0 904901.5607 21006.72415 846443.2601 0 612444.3649 331004.5319 771565.7748 178025.7581 192188.8807 0 276028.1791 488457.0083 98193.10097 0 768334.7675 147784.4416 0 0 0 0 0 6252768.672 0 0 0 0 0 0 154639.388 17201.17143 252781.9562 80448.46871 2443400.425 853176.16 0 0 511690.759 0 1350062.091 39667.93674 0 102669.0747 3293753.07 246724.7291 251308.2525 0 0 0 431211.9017 1328040.486 230447.9258 403477.2047 152204.2197 357149.4487 949985.0771 267208.8039 0 0 122269.9437 302317.1012 364696.4378 100066.8189 0 0 0 0 0 0 0 C00857;C01265;C03036;C03040;C04423;C10033;C10193;C10424;C16754;C17670 Deamino-NAD;Deamido-NAD;Deamido-NAD;37-Di-O-methylquercetin;345-Trihydroxy-37-dimethoxyflavone;()-Bisdechlorogeodin;(-)-Bisdechlorogeodin;Nicotinamide hypoxanthine dinucleotide;Cirsiliol;Tricin;Tricetin 35-di-methyl ether;35-O-Dimethyltricetin;Hildecarpin;Aflatoxin G2;Aurantio-obtusin M+NH4;2M+Na;2M+Na;2M+Na;M+NH4;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na Multiple InChIKey=SENPVEZBRZQVST-HISDBWNOSA-O;InChIKey=LUJAXSNNYBCFEE-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;InChIKey=WPCVRWVBBXIRMA-UHFFFAOYNA-N;NA 683.1379 23.7 4;4;4;4;4;4;4;4;4;4 683.1655_78.4 2220402.685 236440.0094 139835.7727 0 1938501.272 1269039.161 0 267724.3316 523717.3552 1096728.901 653087.4376 1216952.651 1166395.526 320229.8086 99313.52632 964137.3576 621296.6848 2058692.147 187365.1715 428995.2605 342901.4467 405729.4228 1791212.384 882557.6875 926884.7385 0 1762607.771 1037494.87 748979.5827 1458055.209 469750.3855 2090819.449 442067.3475 965558.0239 269882.4722 594093.4714 889830.5937 1528153.644 291517.2425 545100.5922 957460.486 973640.2709 339916.3808 693487.2049 774037.8055 1165919.371 0 0 0 0 311912.9389 564609.5703 0 0 881445.4551 0 757919.8979 415670.4795 321303.2377 979960.7829 0 730704.9268 1608557.071 477371.9381 634424.7228 785965.1902 264624.6478 403363.3117 589897.1293 588770.7677 0 0 0 0 634725.9504 826225.5777 0 0 0 0 346618.2146 2554589.661 457379.9459 976313.8167 0 1384892.78 576663.1215 1171791.464 0 632748.8894 0 449000.4085 284935.2817 0 0 0 0 0 0 234516.1308 0 0 590497.6554 428708.0916 743209.3127 360784.3786 474372.2418 1158974.765 0 809342.9938 476364.4751 0 0 1508427.532 0 1423380.018 286906.3804 506680.5917 450429.2341 335953.0951 0 0 870618.0396 400071.5014 837821.7415 555155.0292 577582.7797 439428.0623 1604561.018 567073.318 546699.245 471256.7714 0 525099.8936 985680.563 0 0 998952.0344 669716.4377 656683.0625 310545.7724 0 567377.8742 0 0 0 0 1486159.789 0 0 185434.2814 0 0 517956.4057 537863.1137 353402.5544 0 1549916.396 0 542837.6788 1206370.935 861084.6637 1382178.899 0 2512445.78 1321467.894 599897.3418 0 0 400782.8388 0 868707.2103 0 1029231.491 2160833.498 512011.5028 0 0 906720.1065 390363.7073 464901.546 570699.6591 0 714237.269 511754.2308 0 0 105057.1365 332801.5959 154884.1928 156081.0835 - - - - - 683.1655 78.4 4 683.2779_23.6 0 0 0 0 0 0 0 0 434035.3163 534494.65 556918.5499 0 2530760.661 584142.6389 1112739.511 342115.8465 145582.412 0 515892.5713 0 0 113581.9966 0 481603.878 0 0 0 245534.5064 0 0 866812.5519 28657.44388 0 195863.7107 224877.919 0 0 258197.114 0 0 0 0 0 1079616.708 0 0 0 0 0 0 0 0 0 0 534320.8498 0 0 0 0 1836740.326 627394.6094 0 1079436.112 0 0 516330.8504 2084982.543 0 0 230643.3152 274643.4494 366439.3222 0 0 0 323696.8022 513893.156 611109.2889 967151.0161 0 690731.6277 126846.4035 1489148.727 266093.7361 2520453.485 0 162647.8609 0 0 0 458662.3428 695754.971 0 0 0 0 0 0 0 0 0 0 0 524829.4747 0 970718.3069 1363170.016 2157160.358 489173.0645 1014273.995 0 167850.4714 690681.6496 0 2184704.104 1060807.866 0 0 604912.2708 0 0 0 2412354.083 289274.2816 0 0 304224.8951 0 0 128913.7717 0 65747.25627 1157464.93 796807.2266 764302.4799 0 0 453339.5463 738267.6145 0 0 0 0 0 0 0 0 0 0 0 340030.7993 260505.1693 245744.908 227518.9462 538100.1055 238214.302 0 0 717612.7412 287358.546 156156.8337 240109.762 0 260108.2032 613400.7724 604183.494 266672.974 0 0 397120.5279 387694.9434 774354.6189 258716.2218 368203.6403 306756.0488 402498.5416 299354.3942 607713.0443 0 447896.3582 492302.819 690744.4374 328611.1394 208068.3798 235305.6252 0 0 0 0 0 0 C09173;C11854;C11867;C11871;C12408;C15658;C18037;C19702 Podolide;Gibberellin A51-catabolite;Gibberellin A7;Gibberellin A5;100-2;6-(alpha-D-Glucosaminyl)-1D-myo-inositol;5-Deoxystrigol;1-O-(2-Amino-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol 2M+Na;2M+Na;2M+Na;2M+Na;M+2ACN+H;2M+H;2M+Na;2M+H Multiple NA;NA;NA;NA;NA;InChIKey=HEPUIGACZYVUCD-YZRQSVRMSA-N;NA;NA 683.2779 23.6 4;4;4;4;4;4;4;4 683.2974_63.5 0 0 0 0 0 1432074.885 508364.5831 453351.8497 0 0 1733470.87 0 0 318698.9314 494436.5023 487372.6081 422167.737 281682.2511 264929.4704 1867757.147 1414372.574 0 163678.5842 252127.6553 0 3127919.181 602966.918 369232.025 557468.1738 0 1294579.91 509144.8317 424853.8873 349736.2242 476897.5511 0 331832.1632 311971.6611 241936.1302 164451.3795 192189.3091 997205.5436 487127.2617 962480.4991 429172.5153 0 0 0 0 0 0 0 496330.4787 1074891.588 700187.1731 831873.6613 787399.7924 1166102.654 1234922.941 0 2808100.379 0 0 785161.4223 0 415647.8357 618993.4561 785190.1051 0 659956.1125 1192016.192 833512.6742 247773.8061 0 740757.2114 603573.3251 788738.5679 910966.0894 765147.9578 757842.803 805872.2123 623386.0106 211112.8135 621844.221 0 1969700.601 921198.3721 0 614104.3552 0 491903.654 1101348.236 0 0 0 0 0 0 0 0 0 137709.7449 0 569284.7506 268050.0223 129451.7821 1133839.543 0 1362405.799 0 231615.435 1172738.526 0 1722245.475 493653.1264 603043.846 319715.9632 1731226.684 499175.2267 861746.5678 321714.1863 224947.4949 432484.8312 326530.2317 0 613555.9067 467684.8221 1522565.498 0 982438.7622 1950288.786 548999.8677 625923.2604 225812.6719 1435800.716 471723.2478 490985.8304 510230.222 474959.6655 636062.5034 0 0 0 0 0 0 0 0 243915.4029 507895.99 1083102.74 2219136.027 383503.0171 491532.3668 833311.0069 740478.0347 0 0 0 1725401.907 540568.4523 1743528.262 0 0 648760.6107 302855.4263 1056917.548 131493.691 464016.3487 543065.5595 0 0 0 423310.8981 0 164616.9637 0 875693.5413 1886396.934 525353.3634 848020.1157 389865.2873 1401144.491 0 402176.6332 0 0 0 0 0 0 - - - - - 683.2974 63.5 4 683.3304_23.3 0 0 0 0 0 0 0 0 118520.4016 0 81074.49827 0 192213.8199 169929.0804 154645.6571 104578.7361 0 0 322063.9895 637802.2436 0 305433.2658 0 0 0 0 0 114723.7531 78822.47713 0 236083.7297 99098.492 0 0 80216.80669 0 234909.8748 971304.1601 0 0 0 159636.2924 191544.4081 101541.2381 0 0 0 0 87320.73931 0 0 0 0 0 0 0 0 0 0 0 417965.3433 0 392742.2407 0 856102.4568 0 0 311757.6989 0 818662.1061 739870.7192 263516.0381 0 0 0 365024.846 230152.2037 0 0 0 95393.9116 0 5830196.684 237482.4614 236594.0834 326757.6204 0 0 0 315334.4456 0 923877.045 0 0 0 0 0 0 0 0 0 0 410632.9772 970142.0964 0 538003.9626 336498.3372 0 0 0 0 2657799.282 1162712.195 0 0 1392661.818 0 0 0 0 0 0 161920.9658 0 0 0 891405.5212 0 0 785222.3965 0 0 0 0 376588.6543 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1108125.807 258933.8222 0 0 0 0 189987.259 0 0 0 0 0 0 0 0 0 0 0 0 0 579871.9467 0 0 0 347342.2894 1004891.163 432899.5685 542996.1574 1056099.263 0 0 0 0 0 0 0 0 0 C09441 Fetidine M+H Unique NA 683.3304 23.3 3 683.3656_23.6 1154762.619 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 48552.68475 0 0 0 0 1273452.328 0 0 0 0 99329.18151 0 0 0 0 355233.0314 63661.60701 0 0 0 0 0 80284.71072 94315.55846 0 0 0 0 0 0 124802.9522 177067.3703 0 123628.6733 177224.8769 0 0 0 1414551.191 76219.79336 1217611.15 173678.3835 494976.7636 1338432.458 115226.0313 212505.7476 89394.03105 191900.4639 0 98381.98106 207776.8863 183061.7789 183577.491 86391.79018 0 322002.7574 304700.9918 79534.75811 1017130.11 1003365.527 0 467669.9704 59595.06197 0 329902.0498 100089.3711 0 253776.4483 81214.21816 0 211003.3299 192129.0927 0 0 0 0 0 0 138693.8131 138525.2179 0 0 153417.8996 224833.4031 0 0 0 0 76306.51731 0 0 87966.12897 51828.52387 149540.2104 379066.4636 0 0 0 170663.5137 149879.3313 0 883741.5019 0 78561.96049 1549346.594 0 0 1121705.88 68748.6913 0 0 0 936227.8526 0 156966.4421 54152.33818 0 0 147222.0267 127951.9835 0 0 857102.337 0 0 0 173004.1255 167265.9274 0 0 259921.0138 457020.7071 0 90386.3661 0 0 0 36040.53167 767104.1473 11604.73858 0 0 0 0 0 163957.5145 189839.4275 0 48686.08126 1542311.392 51357.21791 0 372720.7191 0 247488.0704 0 0 0 0 0 476794.5306 28327.77148 142615.901 203844.6806 157567.7579 0 0 0 166435.3892 C09254;C15678;C20548 Vobtusine;Chalcomycin;Lolitriol M+H-2H2O;M+H-H2O;M+ACN+Na Multiple NA;NA;NA 683.3656 23.6 4;4;4 683.4776_26.8 0 0 0 0 1344071.738 1575460.78 3599464.401 4446404.953 5397640.592 4391183.337 4393094.103 5329371.446 6728917.714 6535525.659 5618229.169 4358710.203 4933856.869 4989272.218 6545040.432 5118574.179 4701541.217 4958893.168 2491524.047 6959668.662 1330569.431 1580986.066 4746288.772 9533588.917 4054691.599 34948249.7 7270110.91 4601285.092 3198839.865 5088143.051 5764838.434 30354560.86 5297065.224 4098263.998 3895168.907 5687488.851 5251635.96 4319390.287 4174997.49 4893786.76 0 0 0 0 0 0 0 0 0 0 10285879.62 2305112.506 0 6217373.639 11043136.57 7309936.863 5408620.73 5355222.668 9105241.427 696332.5992 5047822.604 12206452.91 7560055.939 6294860.453 6833484.836 2561318.28 21680284.37 10332170.21 0 0 4017743.85 8409728.041 8968369.464 6326216.055 6118312.061 3212099.748 9405343.335 7017664.369 14776674.94 9748441.086 10863182.43 7685211.768 7545342.941 4061066.036 5711629.378 3502482.483 7664229.926 8784344.565 0 0 0 0 0 0 0 0 0 0 3327697.999 8440018.988 1011249.367 1089196.909 9982574.501 14661481.75 20904614.87 7138560.572 6213732.031 2587420.519 7454161.145 10847270.39 10090666.29 6346807.506 6497742.929 13112194.69 5684335.758 5971702.828 0 0 6244379.259 4999943.272 5710466.483 3806972.529 5067680.486 7338526.095 8556580.236 5969724.134 1935014.333 5261585.844 12692348.93 13951000.64 4309450.735 3333357.108 3458095.332 4105024.104 5204286.442 4983810.897 0 0 0 0 0 0 0 0 1376801.445 1517648.263 5691603.5 4471519.888 4414415.393 3781695.979 5715477.039 3385217.635 27845197.4 35074703.33 7298146.59 4167346.242 5997071.004 4896022.619 0 4357697.732 7075854.518 5288472.088 7362685.718 1243300.743 1429736.969 5691557.266 5270092.047 8601996.921 4616201.118 6335837.072 5534707.631 6903584.059 4823984.269 10306225.53 6845627.253 6179535.974 6020151.825 6758513.904 5039459.245 4168935.395 2903364.601 1328846.662 0 0 0 0 1884942.183 C08585;C08606;C08614;C13431;C13433;C15932;C16274;C16284 Capsorubin;Neoxanthin;all-trans-Neoxanthin;Violaxanthin;all-trans-Violaxanthin;9-cis-Neoxanthin;9-cis-Violaxanthin;4-Hydroxymyxol;(2S2S)-Oscillol;Nostoxanthin M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple InChIKey=GVOIABOMXKDDGU-YUURSNASSA-N;InChIKey=PGYAYSRVSAJXTE-CLONMANBSA-N;InChIKey=SZCBXWMUOPQSOX-LOIAFDEVSA-N;NA;NA;NA;NA;NA 683.4776 26.8 2;2;2;2;2;2;2;2 683.6157_23.3 0 0 0 0 0 0 0 163325.3538 260189.3772 317193.2171 312720.5901 159072.7394 328120.57 295884.3918 273282.3832 203680.0693 293518.6697 335397.5906 329905.2169 261214.358 218266.8689 271355.5132 0 172824.5198 0 0 0 219248.533 0 0 128591.8791 185093.8774 0 0 0 0 0 124243.4266 163948.392 228335.0174 134910.6989 0 225118.0325 172727.9597 0 0 0 0 0 0 0 0 0 0 508664.5147 426083.1639 0 225644.3868 0 297721.3827 0 127713.9594 183014.7551 0 250475.8529 441616.5571 172433.4805 0 99030.46921 1875605.298 723474.4259 163953.464 0 0 354150.5736 492955.5127 275355.2122 0 183226.6466 0 295725.3448 158502.8196 65994.01032 295713.4924 439602.6197 615857.6997 165307.2963 0 661441.2354 123114.9933 274796.457 155327.8325 0 0 0 0 0 0 0 0 0 0 316209.398 451054.293 0 0 623349.8551 150670.3549 1333951.778 637067.1557 125058.7356 175964.7669 880012.511 0 0 414111.1577 0 537827.8379 141714.0501 819019.2822 0 0 303068.3577 389567.9507 679720.0254 708997.3135 197944.3607 580376.8943 0 465555.9611 286520.2208 417597.5561 576321.9254 0 0 0 0 0 287907.2826 1439073.372 0 0 0 0 0 171495.333 0 0 0 0 311936.5991 287060.3233 0 435755.654 736652.8271 238063.6024 0 0 433328.1579 266795.8569 0 98118.52166 0 0 0 72704.75978 816296.6508 0 0 0 602353.5161 987958.8965 1203074.623 0 0 65800.90875 667221.8162 0 0 384625.1626 324820.0909 151200.2521 115091.3552 184449.5846 225025.3054 0 0 0 0 0 0 - - - - - 683.6157 23.3 4 683.6774_23.9 0 0 0 0 0 0 200249.3904 323922.998 227861.0835 413064.6133 289290.6735 402628.3932 361757.542 225143.3354 258048.5278 242381.2124 242965.8291 478471.8013 315273.8851 220942.6527 234209.2842 260922.4726 2132163.053 270515.3051 0 0 400024.4296 773068.3363 259614.2317 2180003.062 856855.9168 279495.5887 0 401114.4435 417755.1857 0 391350.1869 323989.8861 219200.1998 241172.7431 303355.1041 211721.0676 187283.5682 224255.854 0 0 0 0 0 0 0 0 0 0 221612.2086 218660.8263 0 261526.1002 425925.6114 309237.9009 550052.8844 588123.8902 688255.7676 0 356336.9733 488990.7381 454850.4845 405245.4746 312868.3721 104527.1648 846365.688 407881.0916 0 0 155561.6899 279977.3544 576650.7167 1329197.332 193064.4842 159311.0569 588867.6806 153176.8602 726522.5369 913085.065 602139.7761 715378.9537 205824.498 944109.1412 339872.9388 274642.5251 301339.3451 571721.7922 0 0 0 0 0 0 0 0 0 0 0 561832.5542 0 134287.5065 612685.6589 645184.3787 1125017.632 243346.7174 315423.354 226136.0546 1495097.848 286985.6561 976126.3826 441454.923 350782.4334 1437140.591 739857.4353 581986.5265 0 0 477979.868 605902.0582 697176.9877 0 612481.7994 357784.6559 701459.4432 1104992.302 61249.21554 289976.7671 758293.3641 756810.1104 286835.2219 102458.0083 0 136144.3854 338283.034 366896.4728 0 0 0 0 0 0 0 0 0 0 0 397202.1795 106847.9657 0 100724.8902 274720.769 0 0 1988722.452 87904.34711 328177.328 536694.0391 0 138080.2827 2031488.935 544342.3076 449416.6239 0 0 624346.1474 871607.9094 1869200.157 493843.1478 452381.9149 480231.3572 579248.4699 378831.5806 1536237.984 0 670762.1132 474656.9395 711917.278 406415.1005 235179.3236 0 0 0 0 0 0 0 - - - - - 683.6774 23.9 4 683.7583_23.5 0 0 0 0 0 0 0 0 0 0 0 417101.6902 521861.0699 457535.2657 361503.746 0 0 0 1025740.892 123468.0622 0 0 0 0 0 0 163425.1478 288899.1406 0 0 81935.20715 0 0 0 34035.26784 0 381425.9024 0 0 227201.6509 0 0 259106.8352 0 0 0 0 0 0 0 0 0 0 0 264736.9124 209025.2325 0 646650.8801 590112.4588 83872.19243 0 60582.77788 115801.8526 0 519521.8914 0 0 293296.3424 366173.6543 0 373441.1162 863473.3211 0 0 304720.8515 414893.6576 0 609257.7249 298636.3791 0 478635.0476 0 305704.8334 493177.342 639472.4803 185815.6666 246674.5179 353020.7276 0 0 422120.5809 217959.0757 0 0 0 0 0 0 0 0 0 0 92918.32251 31376.83148 0 84905.35017 0 478331.6043 810650.7231 1037346.041 0 0 389574.1422 378980.6128 491903.5076 89632.56538 195218.4568 263737.0435 429461.7904 488565.6826 0 0 0 229473.1828 63978.17396 878517.091 0 655335.8978 346781.6545 171827.1912 0 287468.1206 889284.18 516042.4498 641889.14 83432.37731 0 0 271269.9865 260601.5524 0 0 0 0 0 0 0 0 0 0 185867.2171 182265.6773 229195.4103 198260.8675 186055.4392 147249.9402 0 0 474002.621 155415.3176 225590.7057 220791.6124 0 253824.2036 142615.0687 180386.6207 204215.316 0 0 244862.5964 222495.8096 284141.9475 0 288706.5764 216481.4922 0 198462.8041 228861.7798 186951.1868 208615.5471 241316.6177 273873.6865 202849.8482 161432.2724 134789.5637 0 0 0 0 0 0 - - - - - 683.7583 23.5 4 683.8059_66 0 0 431007.6296 0 855166.6534 2250889.762 1154603.554 1088674.664 998997.9261 1173889.381 1465411.953 1055184.762 1035531.558 977865.2027 885603.0969 1217789.138 1103771.428 1114123.773 1674276.278 947800.1412 878446.9834 1503823.096 1362702.511 1022514.018 1533066.425 1709968.149 1112001.917 807852.6429 1198691.004 2070818.415 1094866.558 1684723.043 1078986.686 1146803.101 1325664.166 1097878.815 812044.8534 1148645.705 1060576.382 1294848.043 1093064.582 1222999.358 1083065.308 1152756.944 834977.5492 931261.6249 0 1426106.547 0 0 0 0 529521.3226 519779.8522 1598955.252 914946.2044 823842.6313 2126651.012 1366876.579 981163.4252 1291719.072 1208245.064 1768680.417 1939867.669 1315727.111 1172307.966 1374999.292 1041285.478 864529.9494 1179020.652 1090330.754 1641556.349 1327396.821 449421.7352 1193108.377 1416761.604 1108788.835 985886.65 1063168.596 1421955.319 1195545.672 1127757.418 1081814.199 1575088.939 1347163.695 1002196.189 1600406.735 1108147.695 871216.605 979827.6367 1137318.598 954633.2479 692622.017 1190713.502 0 0 0 0 0 1289526.642 699486.2515 894218.9052 1285525.17 1739268.73 1117868.037 1215612.388 1211482.732 2002536.503 1176416.767 909591.2347 1358073.566 978177.461 1166851.453 1018354.945 973633.6732 1151530.508 1236945.609 1648808.216 1133314.527 2913613.601 773186.7737 629271.8276 1472735.118 1238219.67 1149344.024 1095960.697 1184354.161 930753.637 1396642.295 1224368.602 1049457.074 1250220.614 1155013.273 1308775.732 1226197.339 1180529.48 969256.8159 1017939.424 1109055.161 1242976.495 772864.3005 706635.3777 935645.7292 0 0 0 0 382203.185 702585.0703 652216.2596 1322418.81 1156703.175 1061483.618 942879.0511 1172674.584 1289346.028 1057357.038 1698757.798 940538.4135 1283926.875 1461701.778 1442030.294 3312761.507 1444064.702 1234037.982 961701.0845 1406947.635 553895.2395 743435.8423 1061350.681 1029370.673 1214425.053 836968.763 1147107.194 1192408.58 1269069.207 823614.1519 1531166.409 1461910.085 1192945.471 888068.3306 1613795.741 1308409.801 1199726.04 1304007.06 729473.1243 914621.2731 916015.1314 1296566.555 146305.6147 845420.3399 - - - - - 683.8059 66 4 683.878_23.9 0 0 113896.1846 133649.1124 0 0 159623.6163 167806.1911 182739.7853 174680.6375 224298.3658 215150.9362 407601.5112 0 585416.3141 197038.2945 0 270057.2512 0 272341.0209 391759.1354 190457.2239 0 447184.9306 0 0 0 289069.9465 149046.0312 0 383849.8456 269931.5188 0 0 0 0 224230.024 245205.8587 242040.7266 292975.3112 0 0 0 348336.9639 0 0 118477.0629 98537.71835 0 0 0 0 0 0 0 0 0 955453.4654 1838876.601 482960.2017 0 502677.9908 926435.2021 0 0 1744043.114 1048495.218 0 0 0 1776307.399 0 0 0 594587.6632 410981.672 547231.8778 1053909.609 676816.5986 0 1477272.77 0 1802835.812 1465473.011 439647.2488 1325776.491 1101581.797 0 402751.5941 630781.5734 0 1322591.427 0 0 0 0 0 0 0 0 0 0 626815.7298 663696.8198 0 0 2167888.58 1726521.851 747210.2183 574252.5511 0 0 388482.5557 0 952543.7496 499456.8973 840033.4065 0 0 162253.6239 0 0 417005.3908 183039.1408 444888.3436 666748.9304 0 0 115457.911 796262.8069 0 0 523456.9819 367458.3262 1821478.296 0 0 774666.8987 0 685465.1315 0 0 0 0 0 0 0 0 0 0 409962.2967 0 142479.0478 0 114512.2562 0 0 0 452470.3748 491217.0328 865704.1416 478883.6874 0 862233.1303 723112.9203 727312.9645 1082257.455 0 0 0 656240.1396 1080690.081 0 616544.4422 583390.5868 1709152.952 1067293.292 2051828.478 0 0 1235493.296 937468.0192 546184.9023 350522.9642 0 0 0 0 0 0 1908861.161 - - - - - 683.878 23.9 4 683.9001_23.3 0 0 0 0 0 0 0 97492.43716 0 0 0 0 0 0 0 158932.4987 0 681367.3422 0 173231.7536 0 0 0 0 0 0 0 331139.4262 169881.0165 0 0 0 0 0 294141.9883 0 0 0 70341.62472 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309142.4568 0 0 1653632.991 578741.0708 0 388087.8761 136163.8815 0 0 227578.4198 239831.4598 223671.4168 0 534127.8091 144589.2562 0 479389.008 0 0 0 137546.6945 0 0 223554.1211 348396.0538 277922.6787 0 150015.3469 0 0 388653.9755 0 251711.6116 247570.1727 134460.4499 78829.17508 94193.19443 0 0 0 0 0 0 0 0 0 0 268950.3908 351147.9915 315190.932 0 185529.9864 0 130394.4588 6464.453306 0 0 242065.9391 97248.19122 184033.4601 643051.9154 0 246246.0061 191290.0882 511274.3151 0 0 197401.4562 0 0 978149.4229 0 0 108983.352 0 459055.622 0 195147.8299 515042.8042 636195.1563 0 0 173207.1728 0 135909.9999 0 0 0 0 0 0 0 0 0 0 0 496086.1583 89750.77481 0 108394.738 251980.6154 0 0 268760.0562 0 0 0 0 0 0 139737.6275 0 0 0 380399.0838 77035.77223 425792.5603 220864.3686 102373.7333 0 0 104108.543 0 0 274301.9275 100669.6576 0 228961.8806 0 223760.2887 0 0 0 0 0 0 - - - - - 683.9001 23.3 4 683.945_59.7 0 0 0 0 464338.0992 301003.8972 0 0 0 0 0 0 0 0 0 0 916433.2686 259929.8048 0 0 0 554611.3154 0 0 2353933.728 2645396.8 0 0 0 0 0 0 0 0 0 0 0 655391.214 0 0 1466715.537 348866.0908 0 279176.3643 811056.7825 1564576.9 0 0 0 0 0 0 786219.4936 845469.514 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 496724.674 462206.4876 0 471770.2637 0 0 0 216447.2788 0 0 0 0 0 0 0 0 815182.4704 453560.8392 223412.4313 0 1737027.437 1383921.764 0 0 0 0 0 0 858175.2839 225731.2701 425039.0099 441664.7654 0 725226.1276 0 1261733.545 0 0 523619.476 0 0 0 0 0 721000.6972 0 0 0 305696.3206 0 0 891021.9234 0 167963.1443 0 0 0 0 0 298058.2287 0 1616261.804 798703.9542 0 0 378679.1025 0 0 2069374.16 1844155.854 0 0 0 0 0 0 396234.5137 1809581.881 1504889.043 0 0 0 0 0 0 0 0 0 341771.6492 0 0 2168798.646 0 0 0 560749.056 282343.3309 0 604716.2883 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265960.2893 1667946.075 0 0 0 0 - - - - - 683.945 59.7 4 683.9738_27.1 0 0 0 0 0 0 717305.6899 908592.4111 1109647.817 1512959.813 1401709.034 1136795.407 1379152.764 1065291.695 1725885.577 1527850.267 839801.9241 1220388.073 1842630.157 1243141.419 1722390.427 1377435.677 1623265.467 2708738.052 0 0 1153188.238 1722659.438 795538.8603 15415707.41 2866697.703 1894375.113 0 1717049.065 1154526.418 14642543.4 1288917.52 1816068.413 842786.7502 1601933.296 991445.1972 958867.3718 1384928.329 983003.0354 0 0 0 0 0 0 0 0 0 0 2161075.834 429499.3618 0 1504706.483 1922701.93 625132.3008 2851609.437 966209.2379 4815435.143 400549.1769 872983.2497 2474591.755 1983515.99 1311054.273 2419516.855 0 6282615.114 2391660.966 0 0 864661.5294 2701713.33 4160642.882 5038757.199 1467900.454 0 2300722.665 946117.951 6327347.684 1794369.062 1821904.699 1634968.115 2135864.139 640278.412 1444304.522 624767.3343 1419480.755 4008134.002 0 0 0 0 0 0 0 0 0 0 1041154.18 2719189.61 0 0 2110313.716 5510153.782 5901318.19 5483469.608 1525726.717 3553553.274 2162990.523 2190229.732 3622894.651 1714484.954 1816952.644 4684100.833 2170949.029 2020844.918 0 0 3215759.144 1836277.131 1473455.562 0 825257.1817 1077346.063 2464437.592 1277407.18 280250.2259 1597422.807 4663758.996 4021391.701 0 0 920311.7427 1533216.469 1569439.259 2455911.173 0 0 0 0 0 0 0 0 0 0 1364296.241 994940.7706 860231.3749 791250.5415 1312757.322 635971.6377 11045422.42 17810312.84 1773238.719 927438.947 1624915.586 1244688.959 0 1012732.492 1858195.7 1276188.41 2015904.198 0 0 1426610.71 1110835.832 2209022.043 1118495.093 1716419.099 1308052.204 1741047.728 1064401.903 3094818.386 1554729 1518333.861 1567228.715 2052402.373 1228341.686 980709.7835 848409.6329 0 0 0 0 0 0 - - - - - 683.9738 27.1 4 684.0426_23.3 0 0 0 0 0 0 0 360482.9363 0 0 809744.1114 0 376167.8355 0 366751.2035 0 0 245958.0504 0 0 0 0 0 0 0 0 0 280070.4921 0 0 1169514.223 250828.3016 0 0 0 0 0 0 0 113303.505 192521.0591 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114343.9301 0 0 74328.04839 0 0 0 0 557802.9626 526620.0392 0 516382.3423 83683.18981 426207.007 276719.3401 0 0 163786.6047 0 370822.2854 0 802397.7527 453223.0415 0 99605.41154 0 331747.6552 303624.3281 0 350645.3952 248049.5054 0 0 0 341284.1726 0 0 0 0 0 0 0 0 0 0 362416.4262 238101.3079 0 0 184353.5717 216089.3838 160032.9453 219677.2518 0 759633.4513 0 0 0 331133.8235 78337.45265 0 0 168704.5149 0 0 0 0 366953.3682 791472.0232 0 0 343925.4794 0 52573.82661 0 597659.291 1926146.669 185363.2352 148127.835 0 0 185101.0038 0 0 0 0 0 0 0 0 0 0 0 327084.5535 143717.3682 0 0 0 0 0 0 515194.2168 0 0 705683.0108 0 0 953523.4759 224535.2076 0 0 0 108207.3086 0 0 0 419835.0427 0 139274.0178 119163.4062 209526.0522 0 201522.9708 83952.60035 1416913.787 187616.635 139715.3224 70919.53004 0 0 0 0 0 0 - - - - - 684.0426 23.3 4 684.0768_23.9 0 0 0 0 220689.5663 0 203927.5738 458111.6826 396246.1932 283191.4092 0 318776.873 283704.9694 708627.3118 322670.4034 0 0 190229.4368 316167.8323 413766.4908 226835.3722 0 0 864568.8339 0 0 0 452644.564 341410.8062 0 474121.3456 186048.7436 0 198383.9515 460602.1382 0 394688.2593 210705.4408 242504.7657 155350.2655 243066.0462 0 175359.9246 358475.9524 0 0 0 0 0 0 0 0 0 0 0 308649.8679 0 106806.0765 533582.4234 412920.2885 1082021.684 518436.606 0 0 0 604685.4451 398342.6341 486982.1972 820716.3084 0 2918192.635 385035.4356 0 0 0 1435677.866 531058.0418 244583.4714 0 0 1044243.334 0 546158.5194 577264.3794 766132.5188 327578.7155 243230.3651 0 1113766.078 255573.6229 685647.0153 466443.3184 0 0 0 0 0 0 0 0 0 0 0 556553.101 0 0 0 1322990.493 737852.9611 1063697.233 0 0 321892.1782 397233.6616 1278819.855 306197.1704 856491.5258 0 0 653516.1193 0 0 277876.4324 632309.7135 496447.7514 0 0 317655.1823 0 547651.4814 0 0 435677.3024 1815897.925 315370.1862 183680.942 0 653817.4227 1481668.937 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 816153.9998 0 0 0 481057.3828 0 252028.2712 755455.1891 0 713516.5355 610938.5369 0 1202637.753 0 0 526730.7024 348525.4441 2177231.254 562530.1591 1037579.89 512431.2038 847248.7332 434185.9932 1050138.466 0 310235.3589 145492.3365 1012227.065 455088.0106 205472.0863 0 0 0 0 0 0 0 - - - - - 684.0768 23.9 4 684.1411_24.2 0 0 332766.5989 0 0 0 0 0 416424.8733 0 0 386765.0886 328496.2698 0 163925.064 0 0 0 232191.8318 0 0 0 0 0 0 0 0 509155.1902 0 814604.4557 0 0 0 215243.6988 0 0 0 0 0 0 0 0 0 728551.4564 0 0 0 0 0 0 0 0 0 0 294500.147 221335.3024 0 0 0 0 0 0 0 0 0 0 0 0 1142821.121 190562.1507 0 0 0 0 987967.231 0 725035.4284 166680.9064 0 0 0 999355.764 180600.2245 0 0 437615.9752 0 0 192546.0583 0 0 1216017.236 0 0 0 0 0 0 0 0 0 0 666145.0202 644104.4174 0 0 0 0 0 204756.5205 0 0 260979.8261 0 0 0 0 0 215239.384 0 0 0 0 0 1449196.415 0 0 0 0 0 116089.9081 0 0 0 201128.706 0 233751.014 476653.1857 0 0 0 0 0 0 0 0 0 0 0 0 215169.0259 1703003.843 0 0 145793.1633 0 1219762.833 1150396.94 293908.9184 1154329.994 0 0 0 0 312314.1297 0 0 0 0 0 731158.2652 257619.3264 92576.34126 0 409038.5809 182224.0807 0 679265.5966 0 474699.4705 710276.1414 1594588.479 104939.5384 431515.0063 0 0 0 0 0 0 0 C04856;C20482 (6S)-6beta-Hydroxy-1456-tetrahydronicotinamide-adenine dinucleotide;(S)-NADH-hydrate;(S)-NADHX;(6S)-6-Hydroxy-1456-tetrahydronicotinamide-adenine dinucleotide;6beta-Hydroxy-1456-tetrahydronicotinamide-adenine dinucleotide;(6R)-6beta-Hydroxy-1456-tetrahydronicotinamide-adenine dinucleotide;(R)-NADH-hydrate;(R)-NADHX M+H;M+H Multiple InChIKey=IDBZKGQRLBFUFQ-LEDNZNJFNA-N;NA 684.1411 24.2 3;3 684.1577_48.4 1041291.191 2870936.082 1098655.006 1487913.337 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1290061.637 1933544.023 0 774485.9116 1502179.281 1779330.183 0 0 0 0 0 0 0 0 0 0 4554027.899 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1571197.471 2055586.28 1326303.337 1590594.894 2060919.212 1095723.095 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 560055.424 0 0 0 0 0 0 1247529.663 0 0 0 0 2021020.487 2232251.508 1727107.544 828936.7948 1416854.152 1340796.663 0 0 0 0 482248.7295 0 0 0 0 0 0 0 0 0 4203547.335 1862579.159 2974480.669 0 0 0 0 0 484677.3669 371995.2637 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1543128.206 1851388.684 1661666.042 1494446.019 - - - - - 684.1577 48.4 4 684.202_30.3 2885949.418 1391799.306 1360817.506 0 1041351.091 1526759.072 1365804.432 1107542.114 2742865.051 1119055.079 2471286.415 2021330.916 1050632.102 4335333.251 1609062.914 2212150.287 4482712.14 2107236.657 2637912.736 1172389.42 2573815.097 1833947.775 4095193.646 0 3017048.944 3876312.68 2142378.346 2364238.31 3010723.764 0 2640916.213 2917708.205 1695986.717 1434140.422 3685356.708 3916001.329 995117.8248 1618731.654 2591864.373 3321254.496 4519536.754 2246871.681 6031123.294 2438051.46 2000514.21 1951613.615 1658135.736 2770672.458 1714429.841 1215809.554 0 0 2215073.047 722041.4991 749449.4206 2074901.678 1148617.43 966414.6506 0 777674.6629 2385656.424 3617828.165 1544347.055 2373072.332 1385897.853 2639772.909 2349223.338 1540189.823 4905203.527 2542520.56 2554274.088 3207386.086 3240626.289 4385027.555 3920167.597 1770656.296 4780241.049 1108378.896 2117982.329 1084930.923 1731131.857 2105134.059 1393799.074 3080255.857 2735339.342 3830789.304 2547645.539 3618167.386 4218303.276 2401486.709 3498444.996 5847118.399 3283313.39 6145146.777 1203153.475 781172.1304 2387262.203 2194260.128 0 0 2015604.056 1044661.385 3157585.63 1110138.579 2306193.505 3303641.981 1778942.887 1543584.643 1411441.572 1437533.922 2027524.414 7340643.717 5170103.047 3514453.493 1467224.05 3164748.846 1644006.28 2407553.877 1530005.329 2204941.03 2221659.937 3597213.862 2082610.548 2950077.219 3250933.511 4088170.569 4329545.359 2789830.44 1937649.488 939531.5672 1733806.857 2671296.301 1834663.709 3528924.09 1557095.349 3180509.675 4479688.198 3354765.844 3679547.479 3665394.83 3984789.47 3569040.036 364892.0764 941733.9366 3172757.709 1289162.714 0 0 2518980.767 1787940.844 2327083.065 2874812.558 2271161.471 4086486.908 2556239.7 1422237.572 2231269.066 0 1793712.52 3434628.665 1549089.074 2414006.448 0 1488636.296 2628760.864 1915017.889 1721641.851 3493974.024 4137603.317 2203510.992 1480463.806 2107209.302 1906264.052 2856864.466 2679394.472 2671922.176 2571938.279 0 1900492.673 1084918.178 2305087.627 2450902.317 1275221.956 1709914.152 6411029.225 3379782.036 2792250.089 1225697.1 1771568.004 2893816.351 2354597.368 - - - - - 684.202 30.3 4 684.2768_23.7 0 0 0 0 0 0 0 131976.6586 284527.7558 177206.425 381458.4173 112780.7817 366752.4975 1172774.703 154161.5454 177679.8796 0 697964.3601 65872.95941 811983.9382 0 321325.3128 0 416864.6554 0 0 652066.5598 172152.6027 0 0 622111.8197 755667.5156 0 189623.6896 26185.32007 0 433628.3995 0 598274.4277 430633.4932 150461.2617 115878.5464 138992.8718 481828.6131 0 0 0 0 0 0 0 0 0 0 82925.53067 178035.7959 0 298790.4866 499204.9671 271419.154 911360.9615 105757.7962 199177.243 0 209304.3684 203203.1245 575816.7252 180025.6848 267846.8856 290655.1494 339146.3449 753563.3254 0 0 175146.6237 364367.0296 0 317189.1884 207417.2202 201563.5901 187171.2577 462176.1809 758773.5742 215017.6149 0 156877.7722 368370.2909 274694.0787 575513.1653 172818.1222 366005.3553 238345.1079 0 0 0 0 0 0 0 0 0 0 0 163976.7288 0 0 994811.061 285848.7267 241792.7989 397247.8167 0 105601.3702 0 0 617979.4232 268622.4816 0 448618.9873 598939.6365 542807.5377 0 0 497802.0854 157881.4929 360792.4472 198367.488 475565.152 0 407018.7789 220964.992 364604.0691 0 202305.8441 981606.0618 0 224537.9786 0 653847.584 245280.7144 334511.5822 0 0 0 0 0 0 0 0 0 0 268184.387 160689.9773 396074.5219 142543.2809 208907.3466 140316.4345 0 0 861221.9097 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2165245.249 2830932.664 2566728.558 1497986.719 2757524.379 2396511.839 0 2698220.763 0 2882232.377 355044.191 1521954.501 1694238.657 1588060.008 609934.5604 1978862.129 2301701.813 1126415.074 782996.2878 1754232.56 3360680.945 2097728.932 2852936.266 1422570.898 2950422.437 2543582.845 645869.404 2237478.335 1918662.851 4594632.928 2140228.916 2443425.664 0 1789125.698 2112663.086 2194174.538 3709177.046 3835104.17 2222474.582 0 0 0 0 0 0 1518617.091 1724579.82 1939232.056 2498294.555 375078.9751 830298.7924 2536582.73 2423946.078 0 0 2052208.715 404550.077 2876869.217 2515689.642 3756016.178 2093249.589 820120.1857 1796051.046 1710579.778 1310219.573 644871.5673 2459751.751 3952005.208 1539107.394 1498607.418 577528.1333 2361234.168 2637274.95 2670455.49 1853262.078 4142707.057 1575288.733 1766968.667 2430831.591 2037252.938 657679.3252 1946579.617 2343871.224 3119043.418 0 0 0 0 - - - - - 684.9447 59.8 4 684.9746_25.8 0 0 0 0 0 0 141873.4661 0 829992.6736 0 449188.3997 0 891017.1586 688921.9809 965084.9364 553211.3183 518002.4879 6703433.409 0 0 0 809233.9449 0 415998.0049 0 0 248828.5348 1203402.339 0 0 1342243.496 392769.0634 0 0 1214587.61 17264422.72 456026.6967 349715.4277 0 0 0 209504.9408 0 0 0 0 0 0 0 0 2269521.113 2754435.544 0 0 0 0 0 0 1531766.039 767154.7938 0 1901013.413 4255984.224 0 0 3842110.505 0 0 3372414.704 364236.2494 2830298.133 0 0 0 0 0 1379794.971 0 1102255.207 1074159.581 1796142.268 0 7571759.871 0 3396717.334 0 1502175.072 0 0 1112518.687 0 3546608.651 0 0 2116768.389 2543199.911 0 0 0 0 0 0 612758.3301 1240888.466 391606.7816 362445.3529 2861773.561 2872549.356 1601163.889 1296083.213 1392230.599 0 1868671.81 0 0 1228792.069 0 1718944.195 0 1234485.959 0 0 1791269.466 937074.1734 1007198.709 1176827.43 0 656097.4478 2437112.319 0 0 1011248.557 1471705.645 1369072.275 648047.9454 0 0 0 1138838.095 2276806.999 0 0 0 0 0 0 0 0 0 0 899619.2284 523555.5137 0 0 492492.4871 274751.5941 13083468.84 15337484.7 783020.7766 0 521627.2555 0 0 499200.9522 0 916998.8905 630710.5168 0 0 981455.6689 0 1268916.507 0 0 293836.8459 1460276.299 0 1517546.259 1069789.423 482442.0747 453398.4212 0 0 624909.362 0 0 0 0 0 0 0 C07763 Hydroflumethiazide 2M+Na Unique InChIKey=DMDGGSIALPNSEE-UHFFFAOYSA-N 684.9746 25.8 4 684.9845_65.6 0 0 0 0 0 0 0 0 0 0 533136.2921 0 2160803.765 0 0 0 0 1390215.375 1535431.686 0 0 0 0 0 0 0 1207451.915 634545.6004 0 0 0 637173.1798 0 0 0 0 0 1639161.376 0 0 0 0 0 0 5161606.609 0 0 0 0 678565.2927 2249994.212 2304465.808 767891.4704 0 0 0 0 0 2574434.038 0 0 3090255.329 0 0 709972.8648 1068223.356 0 0 0 0 2933933.059 0 0 0 0 0 1212242.979 0 0 0 0 0 0 41699.1612 0 0 0 1796411.2 0 1317765.85 0 2079936.167 0 0 1926318.906 2007000.453 0 407515.5615 1535663.859 1532171.566 0 0 0 0 0 915704.5309 0 0 1513356.572 73562.35675 0 0 0 0 0 833283.2229 0 0 0 2460661.052 1578881.213 0 1315289.554 2248965.306 418175.9275 621845.094 0 0 516099.2895 0 0 0 0 0 471724.7225 0 0 0 713941.7342 3596670.272 0 0 944143.5508 1277164.115 143334.7523 0 0 0 902307.4743 0 0 2093698.131 1346068.717 0 1367061.158 590397.7403 0 0 0 0 638767.0298 0 0 1066283.627 1636041.648 1457016.27 0 0 0 0 0 2437982.161 0 0 593286.6566 0 0 2297628.759 0 0 1631477.319 0 0 1381870.738 0 0 0 0 0 2988208.265 0 - - - - - 684.9845 65.6 4 685.1059_58.6 0 0 0 0 0 0 672843.9656 0 0 455143.9413 1354734.934 595873.9612 849711.7503 47972.09327 669113.9278 1057124.104 1003233.588 636336.0336 844615.1488 68623.4181 722830.0137 0 0 1067635.364 0 0 0 1555277.761 321747.6984 663523.6844 996140.0861 891941.9999 0 674279.0694 1448760.354 89396.93404 131020.207 0 1051080.778 0 0 484849.2168 1056165.828 1133067.678 0 0 0 0 0 0 0 0 0 0 0 0 1608843.013 1245369.715 1176542.056 1649519.582 1539014.779 410731.467 853246.3268 0 193341.8624 658222.8195 726166.0875 325573.878 0 541466.9995 0 0 0 0 119084.9764 1141257.36 0 0 67977.8514 0 0 0 0 438146.2949 103855.0604 170951.034 95826.75978 6431.15333 495600.2702 618950.7657 56101.04665 0 0 0 0 0 0 1278746.122 0 0 0 0 1537320.247 167425.564 0 0 326039.4925 0 0 0 0 0 0 0 0 0 190067.0377 0 350675.0358 0 125539.529 0 0 0 0 0 0 143434.9217 0 0 266973.7178 0 602260.4291 0 377705.5772 303874.3076 0 0 0 125311.008 0 0 0 0 0 0 0 0 0 0 0 116467.6783 0 0 2078167.687 0 0 0 0 0 0 0 0 0 1376647.259 121885.0596 149082.6837 0 0 0 116748.5073 0 0 0 257243.1424 579316.7594 182330.773 0 173425.7201 1133611.031 0 199566.1233 0 209903.9526 206758.789 0 0 0 0 0 0 - - - - - 685.1059 58.6 4 685.1147_61.3 6882748.061 1513609.829 1608342.807 1728228.221 6626762.44 6066498.383 6863815.924 7718491.82 8261280.961 12386215.1 12645049.05 12446780.14 7618674.169 8826320.144 6136918.286 8154472.231 5312389.293 4329837.206 9656301.746 11801844.95 13278407.41 7343971.734 5788439.736 8338162.128 6480027.947 6596390.019 6217101.294 14652602.94 8672681.072 7625916.407 8730832.451 9899058.381 4809293.291 5108956.008 8753529.824 12759522.33 12522700.85 7850921.016 8320007.567 7375557.014 7282458.274 5491604.343 10647521.16 9698259.649 6253555.305 6207506.865 1610507.168 1645201.207 0 0 0 0 3119817.077 3071659.787 6292231.169 8455488.989 7654759.287 7225835.124 6420211.58 17107062.01 7430610.122 6695669.993 5985338.978 6119373.5 9115941.12 7569864.797 10598297.33 12113620.82 12604278.9 9991887.105 6538276.659 4449601.94 3343907.489 3494842.627 9016374.406 11976032.79 3474373.708 10859943.26 8457744.856 5988900.941 8538924.372 8141436.523 11856197.09 8239500.171 6684486.184 11970434.76 8598601.505 4821945.98 8625532.002 10249882.73 6573927.137 8732805.945 6066343.926 5154728.441 0 0 0 0 1620494.982 1731519.006 4563765.262 4536961.273 10036841.85 5500016.149 4825103.123 6957958.241 11062861.43 5863308.704 10778076.17 6255385.112 0 12552330.32 7227818.692 12044678.49 7433412.908 7573832.205 7118391.239 11071875 10215283.84 10230764.62 4231202.332 4341987.716 11592111.74 4933228.403 7289889.361 9031647.17 8958372.779 5507073.754 11007954.46 9829623.028 9087649.847 7029499.694 8529469.761 7983303.629 12665562.65 9852708.48 12346581.57 9229049.836 12860705.39 5419541.414 6075058.849 5927672.752 1727729.737 1592674.616 0 0 1642615.105 1791664.761 4396828.612 4077801.599 7330274.206 6899876.523 7212955.549 7472494.715 10358978.2 6712757.069 6205422.216 4636839.978 8966326.092 10393071.93 7380321.012 11970598.8 8486981.298 6647280.717 9400060.186 7482159.077 8595057.349 4348027.617 4248729.026 6664641.029 8114891.053 12091957.65 5908487.042 14018022.08 12379838.44 11977300.66 8830790.847 9116697.487 5779418.527 11298593.01 13428914.85 9202776.131 7017512.295 13135416.58 7825953.632 6281441.219 6165015.207 1973466.631 1919385.696 0 7870718.585 C01608 Piroxicam 2M+Na Unique InChIKey=QYSPLQLAKJAUJT-UHFFFAOYSA-N 685.1147 61.3 4 685.1407_25.3 0 0 1961929.706 0 0 0 0 2530617.803 926214.7094 593003.8093 1859256.232 1430640.928 2905689.4 1163345.301 407836.2667 439901.3691 850520.805 0 2206006.797 1742341.599 906889.4564 0 0 1627212.897 0 0 0 2511844.257 839442.1126 4355811.316 1890449.643 1243697.805 0 0 2336287.735 4100680.257 0 0 1484953.69 1584379.312 950782.7555 504874.2272 879071.833 926317.3458 0 0 0 0 0 0 0 0 0 0 295433.2483 302349.9164 0 2730840.68 2086948.456 1368719.886 694562.1321 832430.2362 1899189.242 371311.7132 1801779.652 2679283.057 0 2894443.082 427019.4592 0 3520683.565 1243671.674 0 0 1227815.717 925608.6032 1531894.227 485553.5083 1461868.984 6994252.814 1288868.133 384596.2526 2900695.097 1760061.344 2186479.755 2052699.272 1156886.788 0 1137313.038 1041478.495 791957.6971 1378512.249 0 0 0 0 0 0 0 0 0 0 965762.1079 839046.8572 774143.6164 811810.5911 0 2224110.302 2790428.651 9714755.919 1018680.564 1051330.822 1128281.253 1154149.039 0 1110930.222 1028127.136 1611201.139 1052140.033 1053588.161 0 0 1254159.378 994464.3942 1186976.164 3857759.01 1477586.799 939193.9685 990892.1421 1108963.241 1025171.923 903893.2981 1293438.199 1272465.014 1083104.939 1034257.001 952018.4653 896910.4637 983092.2294 1051593.589 0 0 0 0 0 0 0 0 0 0 1098342.846 397917.1037 314688.6018 132311.8032 1574256.051 390776.4654 4729544.387 3164189.968 0 597107.3557 710214.9909 909550.0719 0 1413114.737 790318.0179 866670.682 1237020.305 0 0 1046370.475 967263.4708 1974231.227 785588.2038 1347200.462 1062990.42 1454747.458 600451.714 1893625.873 1556115.833 1768856.139 8682727.16 1916386.982 1180809.399 803180.6956 194851.1661 0 0 0 0 0 0 C16805 Coumachlor 2M+H Unique NA 685.1407 25.3 4 685.1661_78.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1479401.966 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2464429.234 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2763235.01 970593.8274 0 1828548.123 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 627575.4963 0 2095561.656 533354.978 0 0 0 0 1513968.234 0 1290445.724 785843.0147 0 783483.3019 0 0 1217203.032 1541445.231 0 0 0 242361.111 310743.9037 0 991995.657 769132.7979 0 1045821.753 484571.1506 0 0 0 2263818.009 0 152741.3139 1608134.945 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 720845.2243 0 0 0 0 0 687546.5005 3637682.325 0 0 0 0 0 0 0 0 0 0 545122.7508 0 0 0 0 0 0 0 0 0 0 0 385332.9674 0 0 0 0 0 C10485;C10499;C17528 Plantamajoside;Suspensaside;beta-Hydroxyacteoside M+2Na-H;M+2Na-H;M+2Na-H Multiple NA;NA;NA 685.1661 78.3 4;4;4 685.2021_30.1 1263743.055 509867.402 0 0 597443.8208 611176.9882 779320.9178 0 0 589023.1113 2800471.137 0 0 2641717.317 0 2236673.65 1739535.071 953492.0472 1016118.723 0 1087444.343 3174240.905 1598645.81 0 1445016.358 1734961.278 749106.3894 1472601.094 668568.5222 0 2673242.408 1468321.137 754477.9613 800011.6802 0 2769132.576 3227101.291 542805.161 1570046.601 2528636.073 1635763.847 1066468.238 1922109.228 1584752.463 846935.3579 903296.1243 962439.9286 571470.4176 792254.0528 572828.2181 0 0 1371934.346 294790.843 752620.1758 1421878.653 737028.6788 590765.1523 0 742792.3771 0 2386589.525 0 1409878.396 628926.8646 1892110.205 1668959.237 2313401.956 1677932.669 1341254.598 1232553.417 1844269.245 1973588.428 2827839.14 1363645.281 2690660.856 1207470.545 565702.9349 1100010.598 700630.5128 781982.4275 2428779.988 680465.7112 1706874.291 1653908.719 0 1415339.034 1591003.737 2660759.412 1290220.984 2043003.04 1993689.678 2111708.263 4026101.336 674067.6922 411451.4175 1352251.74 1277868.253 0 0 1157600.86 624683.9046 1612584.281 1146466.408 1753346.802 1679609.738 1150918.084 931428.04 912774.5691 893677.5019 1063357.99 2161577.18 1357135.627 2105325.867 703400.5969 2774112.36 918152.1834 1162261.062 1302900.328 2247545.178 1275987.392 2155841.241 1069531.423 1732725.368 2059912.461 2274444.385 2440180.405 1256146.98 984673.3318 3140894.852 1013560.79 1419715.052 1010766.194 3610148.713 1998107.651 1911476.395 1726630.342 1034210.597 2001988.357 2080360.606 2525535.178 2035992.428 422387.4909 408045.6607 1907668.91 691532.9444 0 0 1663123.535 889092.4456 1637128.702 2213085.59 926803.7858 2046461.616 1384524.539 744570.4594 0 831783.4394 0 2991872.893 773921.9143 1478098.558 3653955.71 0 0 2801628.81 1424918.686 1910576.082 2277634.378 1360901.97 731077.2517 1489242.254 921954.5634 2639098.765 1302845.511 0 1787041.207 0 1010313.474 2857707.639 0 979831.3082 516971.6988 772958.9263 1599006.124 1885629.713 2055074.086 400803.7432 704242.4177 1557751.068 1280999.336 C10431;C10433;C10718 Caffeic acid 3-glucoside;1-Caffeoyl-beta-D-glucose;Maculosine 2M+H;2M+H;2M+Na Multiple NA;InChIKey=WQSDYZZEIBAPIN-DUXPYHPUNA-N;NA 685.2021 30.1 4;4;4 685.3101_23.7 0 0 0 0 0 0 105792.5204 268224.7287 146575.8905 235782.7826 214557.0816 112904.702 436714.1267 291152.4577 951255.0604 300067.7075 390210.6835 133074.1462 206916.9298 337261.2278 177168.7548 135960.8263 0 317216.3839 0 0 170133.2625 248045.1646 100135.0637 0 302086.6127 161243.3123 0 184596.7065 139580.8776 0 196039.0664 109147.4006 178947.4722 159085.2595 204089.0712 102972.0935 186503.9773 233154.7905 0 0 0 0 0 0 0 0 0 0 216526.8762 90527.61172 0 648591.6197 126641.4838 162610.6919 395907.653 0 165256.3391 58670.01289 582845.2789 672732.451 233457.8994 144143.5356 274304.4952 162007.1203 927506.2908 226008.0865 0 0 156595.8235 535679.995 303888.6578 129495.1013 57540.92206 147315.9732 375276.8933 96462.39377 245282.2084 250943.1713 432896.8819 387126.6265 92977.74644 201979.1219 101002.1474 214364.0355 331902.6189 790440.6142 0 0 0 0 0 0 0 0 0 0 145966.7779 219949.1914 121156.3863 137885.2313 220947.8329 357831.6047 312275.2744 418176.8402 252643.5005 176463.359 379087.232 161595.2229 364508.7557 358095.0249 309021.5616 197693.1306 206791.2385 185499.5157 0 0 179467.0914 196563.675 292035.9523 280471.0643 286196.6771 338364.8794 252573.6135 284231.1377 252507.0545 191350.0548 308218.7573 213664.4826 250359.2457 157382.9321 162948.0353 236197.0194 183637.1428 199862.1871 0 0 1534423.283 0 0 0 0 0 0 0 120523.522 120168.7788 183690.6227 209104.3157 125075.011 80721.09864 0 0 561341.1127 233625.2514 258797.8605 162697.6515 0 110532.1128 680229.2465 156570.0722 138086.8501 0 0 285159.3707 357561.5933 431645.8964 201574.4783 195332.2564 336252.6174 372098.9855 181382.4322 786492.1404 100551.7156 256460.9602 250990.7571 518059.6889 364078.7215 170828.6253 80110.72009 0 0 0 0 0 0 C10727 Melochinone 2M+Na Unique NA 685.3101 23.7 4 685.4237_27.7 0 0 0 0 0 725159.051 197994.4703 0 526616.0074 0 0 610493.7528 109801.4291 859579.3274 518979.273 0 692621.7201 0 781696.5697 350132.7564 560247.6379 1420417.204 660283.1903 285398.2588 0 0 1519999.947 0 0 0 752869.798 745162.2331 0 355763.7711 0 0 757872.2675 895444.3467 0 1214027.91 0 0 0 1350754.34 0 0 0 0 0 0 698246.1801 0 0 0 946750.7586 0 0 1028738.992 852982.8113 1279991.362 0 0 0 0 0 0 0 0 0 0 0 48191.3711 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29128.45715 840577.1508 753817.9256 0 614250.3551 314303.6717 0 199335.0728 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193485.4333 0 0 0 0 248470.5751 0 0 0 0 0 0 0 0 0 0 0 222296.332 0 246606.8485 265706.5249 121940.5015 122543.1656 0 686992.7572 1102520.11 0 103677.6777 104134.1291 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108589.8759 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155503.5158 0 204013.9778 0 0 0 406435.2701 0 C09888;C09929;C09979;C15682 Megastachine;Garcinol;Xanthochymol;Mycinamicin VI 2M+Na;M+2ACN+H;M+2ACN+H;M+NH4 Multiple NA;InChIKey=QDKLRKZQSOQWJQ-UHFFFAOYNA-N;InChIKey=ZLMZRAYSIVLUPA-UHFFFAOYNA-N;NA 685.4237 27.7 4;4;4;4 685.4333_31.6 4500757.905 1592027.978 1309925.985 1404454.669 11087445.72 11101644.83 8240735.824 8584609.577 5502848.918 11515218.33 9167674.535 9768581.219 5944645.695 9407176.189 11435239.94 11186372.12 10239649.25 9975443.008 10177424.25 11227635.48 10191836.48 14252415.74 13665878.4 5938958.16 11614372.86 12866722.27 15067383.25 1576965.273 16292962.57 1728165.629 10547581.42 9778284.418 11750572.68 9631471.49 1818882.756 1789506.878 8338303.378 10121679.64 14734992.19 13708848.79 17637080.09 15271356.24 16530665 13045814.02 17997507.89 18794921.4 1441579.728 1196532.042 3675401.125 0 0 0 6967724.081 6603950.347 5117954.542 9306004.248 8776293.208 6027899.669 6028695.334 8022370.255 9975863.152 8511226.949 7910313.508 13094512.7 7486304.443 10601381.17 8474702.426 11862714.5 14686546.64 12285900.42 9129330.582 13287294.9 11655455.67 10970823.61 12338985.31 10123565.68 11022904.5 16603391.35 12529610.59 6121431.968 9321748.183 12592930.48 14439850.64 8078045.692 8550295.043 24330631.97 14113439.28 13429159.99 13880506.05 16345204.87 15743731.91 15400493.03 16409853.74 16602674.93 0 0 0 2734557.06 0 0 9645137.946 9202773.808 7385059.479 7921677.823 7007548.802 12455354.85 7960903.146 12598984.08 9667761.584 5538757.379 9887358.621 8793113.502 14906792.04 9965260.754 11241522.18 7387291.763 12569346.68 10774294.85 8572429.55 11133151.34 12258349.22 11321028.77 3640058.058 6651191.269 11051537.58 5475874.584 17410155.03 11639695.94 8292617.085 13284223.89 17826639.52 13982668.76 14268387.23 11654784.47 10699335.6 12979085.03 24286812.15 11937351.51 15101546.1 9687989.269 19082770.26 18967612.21 0 0 3900666.876 2031030.764 1257505.499 1759427.319 9669078.074 9797856.516 7398334.702 8720912.555 8427815.579 10120186.8 10156441.89 11184449.05 1510379.793 1605844.845 4631622.261 9000406.259 11467191.74 13407210.66 10867033.86 9889026.48 4854560.009 9770290.817 10045297.64 12355644.6 12332999.42 9445574.302 11907959.45 9163344.262 9145497.168 14427356.22 9218637.595 16959002.25 11506712.4 7135672.445 21493407.82 15137563.69 7277506.831 12870251.15 18207212.94 14203596.72 13073750.78 15941767.94 15007880.58 1398098.975 1428264.403 4257391.767 9718730.166 C15682 Mycinamicin VI M+NH4 Unique NA 685.4333 31.6 4 685.4763_25.7 0 0 0 0 0 0 0 1644522.554 1339976.407 1117789.915 1508961.092 1886682.996 2428749.135 1344845.578 1583128.654 1266281.773 1318949.728 1695855.792 1808962.43 1151218.243 1473437.856 1080193.213 0 1676243.303 0 0 1144541.427 2184679.281 0 3571604.518 1868182.119 1625079.564 0 933456.0735 1922521.234 3802928.62 971743.3627 976100.2943 1276754.78 695509.2722 0 0 0 1814300.956 0 0 0 0 0 0 0 0 0 0 1095450.237 997183.8454 0 1638078.758 2042890.036 0 1274364.342 1463272.147 1364908.723 0 1352047.679 2285163.783 2109429.61 643270.8004 1326065.969 647596.2374 2461309.747 2541598.419 0 0 631406.5648 1469894.672 2644091.912 2068381.591 0 523556.5282 1444706.588 935797.6328 2697236.437 1791749.643 2472733.103 1603737.489 1354423.782 568826.6567 1857552.681 0 1291600.316 1878168.513 0 0 0 0 0 0 0 0 0 0 1610116.43 2698441.465 449097.614 0 2142310.744 2848323.766 2145955.925 1092547.517 1229689.272 0 1722262.559 1344488.201 0 2174850.37 1883724.342 2932612.508 1265146.942 1009593.793 0 0 623935.614 2010349.001 1698121.062 846353.2166 0 1089425.789 1694216.616 1916653.919 1079977.236 885017.0414 0 2003431.178 1525109.346 908931.2861 652746.3337 3003875.585 0 1309317.059 0 0 0 0 0 0 0 0 0 0 1585086.547 967732.9912 1133768.192 677929.4652 1366447.754 0 3517894.115 3972473.04 1392558.563 1281153.188 1357705.802 1409893.465 0 1402158.361 1491242.778 1235398.386 1402185.393 0 0 1265472.991 1748519.742 2584054.503 1281126.939 1227853.29 1872579.022 0 1169572.822 1776014.804 1941152.59 1732479.509 1225819.743 2216909.469 0 0 845576.4068 0 0 0 0 0 0 - - - - - 685.4763 25.7 4 685.6182_23.4 0 0 0 0 0 0 294598.3894 0 451682.0718 215122.7068 0 0 826664.351 0 207359.5648 236747.8661 419896.6701 99550.26756 83821.2365 390215.824 793633.4259 482337.7102 0 892148.4721 0 0 0 64579.92872 598852.0204 0 666904.0045 364489.0159 0 0 241340.7919 0 1540976.323 129336.5689 347064.1354 0 302676.5589 72515.70686 258828.1695 89706.79253 0 0 0 0 0 0 0 0 0 0 712859.9402 781917.3945 0 530215.5142 534887.5448 962618.7979 0 205978.202 768866.0974 0 738403.419 506326.9928 245877.7792 282411.0227 417279.8984 386877.5197 157234.8718 186807.9807 0 0 275539.8451 171386.1901 442980.9922 508290.0158 828603.6701 0 313776.1066 298764.1747 200445.2593 182584.6155 175967.1742 1230477.11 257527.5567 17568.29145 186922.9083 1569195.299 299245.975 616177.4744 0 0 0 0 0 0 0 0 0 0 255207.3416 405216.8275 408013.316 948132.2992 246324.101 910821.2754 848166.0111 299065.3986 207832.6748 769668.3397 211490.3258 307206.0142 1366963.176 693630.9082 891348.1694 0 931191.6547 240281.8331 0 0 274687.7745 738395.6586 223585.8518 467653.0723 0 0 0 198129.6158 126387.0067 241441.3017 214973.7034 506637.4885 0 419410.7012 0 138882.1058 301696.5104 220618.7532 0 0 0 0 0 0 0 0 0 0 219791.7592 275968.0046 197429.2113 240351.5091 253730.3422 394428.4138 0 0 773857.9073 370251.7147 1332390.132 263859.5503 0 244066.3799 213858.7514 248665.8564 285699.3767 0 0 0 221460.2106 369293.6678 290996.6037 282676.8163 643731.7015 228590.0379 198547.0312 246389.7707 0 237458.0916 375132.5384 318399.5118 159240.7366 185358.0098 217341.1176 0 0 0 0 0 0 - - - - - 685.6182 23.4 4 685.6389_23.5 0 0 0 0 0 0 151394.494 346728.1668 0 0 480585.5206 0 0 115512.5216 2647527.852 0 0 0 401827.5044 0 792460.1657 0 0 156603.1954 0 0 540396.9974 480253.7083 152581.5612 0 848303.0461 0 0 210020.7824 0 0 0 372264.8507 0 351734.5436 0 0 0 89634.05363 0 0 0 0 0 0 0 0 0 0 259104.8632 0 0 0 522668.53 0 444053.7848 2473119.569 0 0 334813.83 1609145.593 0 0 0 0 693088.5593 1078078.955 0 0 0 888516.1402 0 0 0 14304.30028 917619.3183 0 292502.9778 276042.311 1199612.102 0 994160.3971 357305.5053 0 86803.56329 0 0 0 0 0 0 0 0 0 0 0 0 489569.0158 55734.35093 0 522398.9209 0 0 0 0 331479.0202 0 0 0 1437132.235 61823.68354 0 557829.0178 0 372041.8842 0 0 0 1358292.01 871460.0904 0 359992.3634 115030.8375 816327.9486 2322551.703 0 356014.2045 824776.489 0 807396.7992 2273743.469 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304762.7294 334054.3226 0 254110.9905 250416.0049 353748.283 0 0 682109.4518 367072.1906 343565.8243 320957.1772 0 362410.4216 335209.866 270519.7987 227460.3308 0 0 906958.1159 821502.0588 560969.1066 686193.7905 663571.4899 1017599.468 627622.4373 314713.6471 243066.3116 494560.8567 153541.9586 469296.1437 311652.0714 148116.5023 232839.4789 229241.4333 0 0 0 0 0 0 C13860 1-O-Octadec-9-enyl glycerol;Selachyl alcohol 2M+H Unique NA 685.6389 23.5 4 685.7587_23.6 0 0 0 0 0 0 98107.23465 97191.87433 224483.6942 749900.0811 0 202119.1918 265552.9902 0 465609.9999 221207.2803 727895.9193 166997.031 315145.7265 177622.0969 118754.9222 762076.7337 0 1012940.464 0 0 0 386189.5538 0 0 0 287635.1104 0 216084.1211 142414.3985 0 1097200.604 386094.9211 173219.6188 327415.7125 271091.494 141877.3525 165741.2528 188018.4852 0 0 0 0 0 0 0 0 0 0 208826.9616 185517.9923 0 274092.207 329591.8456 283482.6507 244068.6725 265466.3 259100.772 259323.771 209094.5604 284922.7432 259865.746 295144.8419 300499.4412 242266.7532 339677.5214 272631.345 0 0 333694.5897 225873.0481 370467.9976 299195.0064 302938.6566 335011.9235 302073.3331 254082.4202 513795.4601 391310.0952 399105.003 279052.4041 198333.1102 206450.0548 352708.533 251034.986 350202.4179 206389.058 0 0 0 0 0 0 0 0 0 0 0 238854.3426 0 0 638342.5869 350228.692 758260.3634 474168.8828 425023.4369 0 322075.6511 671563.1973 628543.1546 249354.6794 525305.4154 198154.2026 477744.2396 136739.2082 0 0 718990.4213 179959.3518 0 139061.0402 886557.5723 140556.8359 285669.9634 326321.3184 74934.48545 538025.3289 304710.971 0 211655.7775 390429.131 58838.76485 1281151.062 349594.2123 255435.4319 0 0 0 0 0 0 0 0 0 0 190038.4006 270509.2946 130490.8413 240779.6446 282778.6428 222572.2988 0 0 158326.0766 383679.2732 236161.1778 0 0 243866.9762 191370.1352 0 493096.3798 0 0 329729.5318 238779.3187 871173.0083 0 292745.1864 211770.6697 222468.131 345100.1588 823046.2006 0 155619.4585 210953.0183 474710.5541 761624.2755 32847.95923 0 0 0 0 0 0 0 - - - - - 685.7587 23.6 4 685.804_66.7 0 0 0 0 1490492.233 1115457.06 633449.8913 410248.2946 599028.413 1459780.959 869340.0173 1133962.177 988789.279 626194.8396 594984.9703 754742.1178 886492.9535 643689.7866 637952.9937 623846.9101 725762.0485 702906.6888 1054116.47 737021.2466 459981.667 548536.9928 1248309.156 538976.5526 707317.2584 1012236.128 1305688.381 594507.2848 868744.6829 665569.346 644965.0567 1618856.609 660275.7491 652712.8155 601819.7789 611349.6953 1034784.326 675527.0763 571639.4271 591735.8675 341394.5226 910979.2939 0 2076421.661 0 0 2650767.087 0 192927.6775 385003.5297 820827.6166 643025.1548 319870.83 917567.9039 864884.7379 762075.8957 964048.238 660574.2546 1191074.97 3121749.25 536089.2922 760495.3978 1336287.517 728571.8292 1411278.766 942616.0693 1052808.671 740079.941 798582.0784 917425.3271 1315170.144 339241.1187 1289039.758 879287.0699 878140.5271 981971.4167 891196.531 742619.6459 733965.4415 869310.2507 935886.2071 1332974.163 750584.3833 521943.3613 737338.0794 796639.3583 1065043.005 724767.0146 153476.8837 503061.5685 0 0 0 0 0 2445332.731 0 332462.2027 986041.8426 665255.9419 677778.7064 909349.9492 1190871.214 1650043.653 1561273.648 776921.1762 638514.5607 619951.2715 657836.8945 491517.5209 678959.3878 1431057.857 631537.7179 972720.1226 1231404.189 1429626.201 729744.849 572028.3874 777299.2293 1007547.776 1256953.38 728376.6101 1030679.044 692828.8441 574506.5451 645807.264 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685.9009 23.3 4 685.9415_60 0 0 0 0 1847976.697 882945.5209 344955.5858 142701.1848 1353205.402 647460.5136 0 1435877.934 212471.085 324854.474 1096708.12 255792.6457 294531.1815 264736.3667 403938.4143 1352330.103 319246.7851 303800.5634 374293.6508 262677.695 818548.7512 421361.6863 1233707.078 0 207913.6183 0 273050.2017 194106.4193 412610.0641 379959.6014 250972.5891 0 921595.8397 369535.1538 307615.3309 339658.168 516345.0254 411005.6687 237629.0103 1100666.755 736946.916 980952.6974 0 0 0 0 0 424508.7346 1135014.04 572556.6932 240115.2476 1279458.23 515608.4357 204669.2621 888223.0644 2700508.42 1082377.99 265801.7931 1257881.595 1238247.974 298995.3234 284347.9675 278075.5553 342967.7756 463244.0484 425531.4149 353621.9609 483941.7294 1091373.419 439370.7814 271931.8777 302014.5889 352228.2692 243360.3983 318923.9952 280866.9367 251847.2851 348423.4029 473461.8555 328232.8642 355702.5035 443958.4498 275941.8397 369979.2477 334468.4951 428115.7015 445272.1821 335619.5101 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86276.13769 195707.6303 0 0 0 0 170399.7701 0 0 238552.8595 0 1860447.605 84914.49131 0 201391.7634 0 0 1178651.002 0 0 0 0 0 0 0 0 - - - - - 686.0466 23.4 4 686.0792_23.9 0 0 0 0 0 0 0 0 271794.1772 0 0 0 0 0 683668.2631 0 0 633664.314 480534.0774 0 0 0 0 546835.5672 0 0 312782.0656 0 0 0 484589.3716 0 0 489452.6584 179654.6622 0 0 355059.5605 0 240944.9581 0 869918.0047 0 0 0 0 0 5062407.963 0 0 0 0 0 0 0 0 0 0 0 0 1370924.325 175472.465 0 2140480.746 0 0 0 0 0 0 553126.3881 0 0 0 0 0 329932.7007 0 0 0 0 0 0 2428790.831 1313141.661 0 248127.3343 0 0 955490.968 0 0 0 0 0 0 0 0 0 0 0 0 0 606867.8579 1539440.263 0 0 460974.259 0 0 721332.5013 0 0 0 0 0 0 0 583590.6421 0 0 0 2840647.496 669886.5108 3721972.778 0 0 0 912975.7906 319079.1213 0 0 0 3817301.377 0 0 0 0 776664.8971 822820.8221 0 0 0 0 0 0 0 0 0 0 0 359660.3069 91794.71977 0 0 0 0 0 729103.8108 0 0 0 0 0 0 364360.1908 592614.0311 0 0 184623.3807 209012.7128 551239.133 0 0 0 0 182510.2592 0 0 1416533.085 0 0 1113392.365 0 0 0 0 0 0 0 0 - - - - - 686.0792 23.9 4 686.1176_60.9 0 0 0 0 0 0 817203.5404 643477.5741 151523.0594 238150.0278 372263.3302 360147.0387 0 209645.3569 82915.0668 492669.0336 626014.7376 0 0 202597.0893 231960.4679 124440.4609 0 0 0 0 118508.9875 0 280706.526 0 158428.7359 1734270.313 0 0 188266.4021 0 390921.1999 608544.3368 286673.2238 120286.2393 1732417.645 1899218.404 146949.7578 169870.4576 906894.8061 0 0 0 0 0 0 0 0 0 165350.6764 673119.9044 174372.5628 206379.3276 1014222.681 649795.9391 865331.5582 0 164128.4418 0 395429.8651 198052.1347 304806.7046 357790.7791 297883.6794 292870.844 834904.3734 0 0 0 283796.3556 436958.4522 0 263149.0036 212690.2574 0 230440.807 205839.3969 256783.9503 183056.2318 0 300335.5389 216389.5656 205523.7852 201510.8216 230164.1034 1391990.32 286623.8191 0 0 0 0 0 0 0 0 0 0 186666.7145 0 0 0 268195.1996 1384941.875 457997.8515 0 0 598019.5786 1123080.716 294496.0325 562235.7586 140449.8224 715733.432 220299.2995 213149.0986 177445.4717 55839.8228 0 271852.8233 0 0 248238.7526 206499.4738 0 266693.6652 1148485.637 283366.8527 149337.283 257752.4188 134727.7587 294224.3855 206132.4881 303673.004 1931146.434 323781.8763 0 0 0 0 0 0 0 0 0 0 0 68072.17254 906817.3991 207313.6141 131565.8123 242748.6803 88782.85266 0 0 162515.2269 327192.4891 759986.25 228337.025 0 0 0 1212994.275 504880.28 0 0 244297.6856 450032.8894 566950.2392 223906.2466 433189.8398 205563.252 516777.0687 881124.8835 1656536.207 994608.4731 328585.2454 327428.2579 0 1173962.224 348374.9393 133265.4864 80003.14073 126878.339 0 0 0 0 - - - - - 686.1176 60.9 4 686.1376_24.5 0 0 0 0 0 0 0 0 408402.1127 0 0 0 0 0 0 0 0 0 0 0 0 406544.5255 0 0 0 0 0 0 0 1869840.258 468507.3486 0 0 0 601215.1826 2918074.494 377372.8209 677907.2913 277950.2459 226552.1649 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1016255.298 0 0 1140561.487 767733.7856 0 604549.7443 776417.7684 0 54453.54919 468448.5699 0 344768.0814 913250.18 0 0 342617.0738 0 1286292.342 0 4046056.098 0 517155.7034 0 2051590.127 738272.2813 0 0 852566.1446 0 0 0 890717.0872 1258893.804 0 0 0 0 0 0 0 0 0 0 0 520430.2389 3438784.009 0 0 358454.3707 261968.4902 0 839344.8189 0 590900.5545 318683.6708 2834036.225 1235247.517 593792.143 1805602.135 2590539.879 996211.0154 0 0 0 890048.769 0 0 1219805.289 506060.6469 815723.89 1269499.943 0 0 165151.4068 0 0 1189097.978 0 443754.9731 400102.7755 0 0 0 0 0 0 0 0 0 0 0 0 1474790.648 0 753139.7889 444442.1755 0 3320080.072 3854220.959 1487379.753 0 541536.3606 613371.9356 0 592449.7458 0 0 653657.5902 0 0 625345.0718 559918.1655 555443.2064 451076.4834 0 0 362519.6255 618660.1897 0 0 0 0 0 889445.2493 0 0 0 0 0 0 0 0 - - - - - 686.1376 24.5 4 686.1955_29.7 2034380.293 1105695.855 0 0 1560894.288 1132629.18 1016032.796 1991859.853 1866575.47 0 2347161.947 2386818.615 821201.9576 4119099.21 722284.871 2785390.458 2761880.417 0 791374.8048 0 2583973.26 0 5125580.498 0 3516803.388 4791264.332 1394969.991 573239.9068 1171051.641 155075.2423 2475755.484 3682885.323 1870800.821 2000993.445 0 375424.8604 2498845.785 1023118.555 2254537.381 1147425.368 4160072.687 3262430.482 3740428.53 2431530.234 2235116.281 1584130.247 0 1032674.409 2206431.904 0 0 0 3245090.635 547721.967 220870.8737 1694846.371 736727.6367 415673.2369 1053229.761 312184.6841 2177461.959 3689046.74 0 2966388.769 1277441.638 3957664.214 1693245.941 1256873.071 2364688.707 2528917.549 361592.596 3104721.033 4056000.654 6892339.197 2149810.292 1759527.587 1833784.47 1300913.578 1824102.779 337642.2459 2300470.662 2427545.286 1846152.619 2598197.083 2547316.328 0 1992360.579 2947397.448 4952455.513 2459579.329 3421524.049 2594733.268 4791564.358 8105542.275 1773542.37 500521.4546 2486616.407 2974348.176 0 0 2813322.098 1243805.656 3157588.84 2365141.978 1757913.972 4204122.005 1325049.402 1177750.885 1038612.052 1107408.145 1268380.138 4282009.963 1900943.209 2784273.04 1107262.881 3207280.632 1365849.528 1814849.694 0 1364422.659 2211812.327 4775407.867 1539937.446 2965128.038 2863524.154 3770112.883 4123973.824 2585810.837 1090733.402 0 1582829.029 2631003.137 1090835.907 2192523.687 1240669.602 2743529.264 2827666.109 1795139.421 4501565.7 3731207.132 6348512.577 5425699.621 396282.4756 713853.1201 2836486.135 0 0 0 2174562.872 1563016.004 1846599.371 2730147.65 1011132.861 3751818.146 2613969.478 1016623.168 0 210076.4545 488694.6376 2669147.813 808358.1569 2903694.576 0 417392.6616 0 1556736.825 726766.1049 5323343.673 6791893.5 0 1182958.56 1589825.621 1242869.584 0 3031586.669 1879480.348 3101566.972 2406788.71 1939554.959 768753.6653 2779094.875 745456.5077 740642.2992 991385.2663 3110121.199 4185017.587 4127451.066 944109.3694 1401438.525 3877538.463 2853390.218 - - - - - 686.1955 29.7 4 686.2262_24.1 0 0 0 0 0 0 207161.8959 0 0 0 0 941059.5742 0 0 0 0 0 0 0 0 0 396226.0087 0 0 0 0 0 969921.6838 0 1999785.623 0 0 0 0 0 245950.6208 1889558.429 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4828803.682 0 1466626.239 0 0 0 0 0 0 0 499125.6559 0 0 0 0 0 0 0 909375.6313 0 0 0 0 0 0 0 0 831658.7607 0 231052.9342 0 0 0 300776.2264 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1628111.153 0 0 0 0 1588609.844 0 0 0 614615.5498 0 0 0 0 0 0 0 0 0 0 0 0 0 277627.5191 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265024.5006 0 0 0 0 1036161.47 605551.9015 1292908.583 353622.0427 0 241269.6227 0 4231925.96 742680.766 4282792.737 234231.5276 674818.0775 0 0 1395525.445 447509.8541 469785.5821 0 838833.0978 210882.4639 340829.6241 0 0 205683.786 0 159392.5929 0 621040.7882 1244721.226 0 0 0 0 0 0 0 - - - - - 686.2262 24.1 4 686.2825_23.9 0 0 0 0 0 0 0 0 171266.4016 0 1312627.87 528013.1149 98589.82 143341.0012 346520.9398 677408.9822 770741.5865 0 395943.9958 302549.296 0 1386882.25 0 0 0 0 0 472236.6377 0 0 0 0 0 1375903.956 282759.1713 0 197506.2434 271239.786 575220.7944 0 0 0 0 213100.0492 0 0 0 0 0 0 0 0 0 0 177936.2465 69861.76985 0 0 437917.0276 641194.5272 1023579.803 234771.7379 345101.4426 415381.4863 0 297807.1914 660070.4652 212679.9224 103405.0596 0 665790.67 477365.5025 0 0 0 339533.0238 816831.9361 0 462462.9534 0 538950.3356 0 0 0 0 358555.3574 352772.7359 0 376697.332 344393.5807 145575.469 432062.9107 0 0 0 0 0 0 0 0 0 0 170367.8745 302562.985 176820.9424 237561.5781 431340.0867 453187.7818 345420.7294 262310.2771 350472.4148 324843.2042 253490.6068 736354.2541 314972.696 0 247384.7861 518356.3313 397515.4321 667807.719 0 0 0 211281.3073 254244.795 0 280511.4215 183809.5488 373312.05 2259527.625 0 334665.73 329234.6196 367089.5706 286605.6445 294415.2961 0 213880.8861 0 329203.4651 0 0 0 0 0 0 0 0 0 0 82309.94028 0 126052.681 135330.3099 138901.0534 0 0 0 340418.2532 0 830899.5209 0 0 416577.4347 628830.3087 192090.8486 348924.6015 0 0 0 146231.6667 535387.3496 200301.6871 131641.7565 272374.953 421900.3543 1735904.215 1210301.016 121394.6584 319569.8393 339435.9786 896509.3963 413883.5673 585568.461 0 0 0 0 0 0 0 C05346 Allosamidine M+ACN+Na Unique NA 686.2825 23.9 4 686.3294_26.2 0 0 0 0 0 0 0 0 734620.0175 1671035.827 0 3128998.211 750451.9889 0 1492584.135 0 246448.4314 0 0 0 13034917.32 0 0 0 0 0 0 6589334.798 0 0 2344077.126 0 0 0 0 0 0 13434937.35 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1153583.494 707036.0511 0 0 802509.7625 0 0 0 1130599.86 0 14317263 0 0 848006.0023 0 0 0 0 0 0 0 0 0 1005849.832 3991736.103 38220720.08 777002.8466 735003.086 0 10557247.53 784961.9515 0 0 1084272.123 0 776383.2632 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11816637.16 0 0 0 0 0 0 14518039.89 0 0 32016893.97 0 0 778655.4455 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5366360.737 5027294.948 1125454.324 0 2520107.098 0 0 1984743.536 0 818145.7776 553426.8045 0 0 0 464032.4764 0 0 0 0 0 0 1456698.807 0 1369273.763 0 2014551.796 1990845.525 0 368556.4612 20665520.56 985520.9611 1207701.116 485501.7325 1575746.594 0 0 0 0 0 0 C01540 Viomycin M+H Unique NA 686.3294 26.2 3 686.3708_78.1 567705.7929 105860.8138 407203.2943 376376.0063 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3507289.89 0 0 0 0 0 0 0 0 0 0 0 0 467352.4495 952761.4298 741124.9268 395646.3823 991998.5495 653947.8252 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 793951.3089 603866.6866 94244.29471 576718.5399 298454.6292 419303.3158 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4358106.764 0 0 0 0 0 0 0 0 0 0 0 0 287373.0947 420958.3001 437682.0439 412063.9098 187021.931 831511.0455 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225013.6703 237571.5318 160330.4568 565037.7144 C08661 Avadharidine;Aconitane-78-diol 4-(((2-((4-amino-14-dioxobutyl)amino)benzoyl)oxy)methyl)-20-ethyl-161416-tetramethoxy- (1alpha6beta14alpha16beta)- M+H Unique NA 686.3708 78.1 3 686.4305_24.8 0 0 0 0 878206.2684 390345.4376 278381.6346 188592.3497 297953.8047 492328.0525 489613.6604 180021.4569 208499.4345 486039.451 0 584736.2484 566492.0455 306139.8501 360808.1554 210771.252 209432.5676 201790.6672 971621.8876 428742.2482 455020.2626 1148490.937 789328.4385 0 1018659.984 0 189571.5184 787208.8548 744611.6053 208964.905 193943.4337 0 1387865.782 396167.8379 753791.921 709210.5151 431300.9963 1323414.802 1997431.683 865510.6882 1202192.252 600315.2613 0 0 0 0 0 0 151666.4166 184559.8366 706536.219 307491.7597 348897.4538 254179.5356 0 297050.5177 358818.4695 589171.8985 638283.7943 942596.4037 533879.0771 420077.9959 293203.5631 840711.0311 549976.2651 979442.6593 0 951116.3812 528923.978 640866.0775 1006293.815 332837.9633 346310.4174 1420055.732 766521.5677 920728.8658 213673.3382 450004.9454 1015509.067 0 1357436.798 970158.2407 1366982.15 1081422.112 309802.1287 1647731.978 1016620.326 508904.2764 1368551.352 998192.4446 0 2962337.196 0 0 0 0 121351.6701 100204.7164 161224.7305 103475.4141 173495.9109 825600.4199 111040.1687 402209.5954 587521.6844 1045347.867 1327322.755 1145845.41 1199868.568 758458.9418 764619.217 1074068.707 822195.0246 451372.7954 756446.3255 724873.4345 254197.186 124816.1383 19688.36517 488143.9581 284329.4975 0 1009983.181 325854.8865 683327.7838 2556284.895 982445.2254 753672.1826 733251.2262 641517.8746 773614.563 861209.9585 923934.2397 556500.5685 770096.4441 334653.6082 826294.455 159695.1136 0 0 550078.4605 0 0 953985.7387 111334.6746 136157.5787 912725.2482 0 815883.4728 947589.8372 596628.5852 919677.308 0 0 0 538980.5546 550877.3382 784056.041 0 0 0 600043.9947 1282942.655 202786.4767 683982.4126 1087643.42 926270.4884 755113.5293 243717.4696 1451727.91 203901.6993 189654.0368 586807.265 0 612353.2557 934836.4567 0 764491.5372 842730.1798 823279.0063 654707.013 241693.6667 264753.9768 0 2629762.788 0 581347.0656 C15709 Spinosyn P M+H-H2O Unique NA 686.4305 24.8 4 686.4383_27.6 1705739.476 2046501.337 0 2894434.302 3212838.032 3672284.723 2348338.354 2453389.39 619991.166 4403948.947 3383090.368 556935.2751 1736395.479 3705262.363 3320929.931 3869818.551 2885133.032 4542569.278 3123105.388 2358092.257 3085688.505 5077299.915 4158850.17 649905.8636 3973760.696 3603666.388 5040032.683 617376.7681 5987438.295 1584911.69 5229186.454 3691612.213 4311665.691 794369.5407 605667.5858 771759.7423 897364.3047 1959962.887 4474980.919 2718086.747 4040487.13 4497130.519 5425811.743 4257587.644 5771782.773 6564994.928 2692098.962 1098601.59 2404486.166 0 991633.4657 733364.9823 1822174.98 1903495.141 1726042.345 3041810.029 2757867.447 1390784.751 1012868.476 2564237.914 3554134.804 2472663.407 2247252.872 4043044.523 2041852.143 4033756.923 2470405.987 3407607.008 5647708.273 3629701.754 2175893.785 4623595.483 3769522.941 3044577.876 4318601.319 3696233.972 3842419.8 5289046.085 3348732.993 0 4438983.006 4750132.23 5345748.532 1688816.552 2612492.53 8096193.828 4387196.527 4816453.424 4762215.093 5122343.27 5650508.225 4905924.18 5400409.994 5520726.39 1236039.267 0 1299154.512 1952717.128 0 622394.2788 3560410.161 3257737.28 1934962.008 2456330.027 2479980.733 3801112.637 2981861.891 3669754.651 4743552.101 1613365.297 4095075.698 2308136.831 4994629.32 3782802.8 4222399.935 2114666.18 4432256.848 3328653.989 3105811.018 3645243.616 3637669.096 4354224.727 0 0 3526558.686 2425580.844 6098268.206 4197443.648 1962946.994 3716364.168 6428466.965 3565438.184 4950403.41 4927576.388 3969026.25 3807667.018 8753722.682 3166089.559 4733581.349 2879010.969 5498937.964 5385515.076 330035.6337 1053681.889 1258173.3 1208811.35 1266392.693 1020009.376 3277683.102 3163524.435 2524976.139 2248451.688 2529728.806 2730150.663 4263513.61 3302008.795 884309.0067 2683435.827 1471885.297 2897039.022 3085209.467 4097831.58 3113104.944 3222082.881 916774.2333 2895412.157 1891232.896 3790592.352 4166177.262 3047358.887 3585399.883 3086825.044 3219721.453 3144945.878 3389498.863 6277934.742 2989268.444 2342277.295 8698414.759 4605322.193 2679410.488 5050564.175 5644611.167 4795443.661 4938144.382 4930497.162 4762055.454 1090473.369 948858.8644 1186283.282 3419357.807 - - - - - 686.4383 27.6 4 686.4661_25.7 0 8361546.405 22608548.13 18898193.9 0 0 360695.5534 0 1430735.669 0 154733.6387 398465.3376 0 604243.5201 0 0 203867.2882 228375.6403 613672.3362 600244.8908 1767992.658 0 0 301431.0072 0 0 0 601473.9068 70696.18234 2114775.645 0 499212.3401 0 339752.9422 153159.7841 1913509.261 614311.0374 219626.8243 0 0 1547436.708 157004.2582 0 0 0 0 14976585.51 12160349.43 5675003.742 6407780.732 15927169.94 15560478.42 0 0 666591.2624 0 0 300609.7757 668880.6339 570373.3346 0 257390.6651 682253.5775 125713.3114 741264.4709 0 284375.8836 0 0 536917.3896 1022869.008 0 0 0 512624.4442 282250.0824 415390.1751 0 453509.405 382202.3547 0 0 575126.0624 406743.6166 503683.8267 0 262427.4457 0 0 839893.0695 0 0 0 0 18912412.34 18314942.54 7123181.244 8177611.566 19732306.87 15597455.18 0 0 746820.5241 297741.1118 0 0 873053.4119 655084.1172 0 625003.1944 0 0 0 0 0 1936379.541 0 0 193099.7382 434410.1112 0 0 325535.0447 731213.5102 0 0 0 0 292276.0994 329532.1709 0 360882.0648 0 0 0 0 0 0 0 312337.9217 0 0 16040099.69 15385705.17 5072477.89 9689794.902 18897301.89 20221402.04 0 0 94174.5194 0 0 318490.7942 0 0 2670963.161 2901823.499 1541692.671 0 196199.3636 0 0 0 0 304627.6223 461950.563 0 0 67961.66879 445961.2853 189567.4612 514639.435 169325.6233 539224.6356 0 784426.7322 620518.7718 0 123586.2015 0 716278.2355 0 0 0 0 0 14949947.97 14405708.8 6055258.951 0 C00773 Pepstatin M+H Unique NA 686.4661 25.7 3 686.4796_28 622886.9723 0 0 0 0 0 803277.4805 1473420.706 1715645.316 0 1543575.364 1315747.612 3642217.018 1935342.11 1560683.942 2986632.327 2165495.18 1077279.239 1277249.107 1564630.528 0 1544554.73 0 1552593.816 0 0 0 2966694.787 1008883.356 4344431.922 2176895.545 1741119.486 0 2316426.803 1747924.757 3349623.822 1451012.984 957046.922 1558014.555 2251727.411 0 806667.131 1310094.191 871094.961 0 0 0 0 0 1931709.073 0 0 0 460182.0041 2613112.289 0 0 3278806.952 2510244.943 1078424.437 0 1657863.972 1709160.65 1395489.585 971523.4883 0 1303769.529 1055152.669 1648883.466 957967.2647 3889456.425 0 0 0 1507809.379 1280925.503 2639850.828 2705991.148 1145005.697 1184049.28 0 0 1409742.933 1842153.287 2840903.601 0 2445755.267 0 2107290.197 976120.9912 0 0 419130.627 0 0 0 0 0 0 0 0 0 697020.9712 2172361.71 397536.2341 0 1808830.465 3605737.203 3845071.372 2246605.919 0 1050967.004 2374096.89 1961679.243 0 3198445.022 0 1381751.497 1589820.274 1482498.812 0 0 1027075.565 1887732.856 3025470.027 1315606.929 0 0 1966215.803 951863.2668 0 1197764.845 0 0 0 0 0 922055.4836 0 1797419.073 0 0 0 0 0 0 0 0 0 0 1770070.163 0 1351556.528 1298220.271 0 469918.2021 2852879.093 4764111.1 1855126.114 1784272.661 1729204.408 2067336.488 0 1532198.076 2087866.801 1306187.361 2142074.007 0 0 1139020.215 1453709.915 2066293.298 1773510.112 2148387.835 1631566.847 1755680.337 2308423.636 3433094.05 0 2193185.903 1810633.553 3642956.697 0 0 297237.9293 0 0 0 0 0 0 - - - - - 686.4796 28 4 686.4921_55.7 653172.8435 4557059.971 3066748.869 3483360.21 0 0 0 349249.5578 553981.8962 0 1514890.109 3482628.708 0 2350508.219 793437.1574 0 2472653.626 1019807.027 0 0 963742.2476 858260.4989 306636.0615 892961.8488 1005114.25 0 235203.8254 1369680.404 475833.7474 0 0 0 0 827586.9201 489774.5784 0 0 899233.3334 1252088.975 1088601.458 874462.3863 541940.8827 805300.5124 0 899154.938 1270750.869 2874803.569 3627306.425 5569266.782 3275511.859 2898768.53 2371890.563 0 586319.3293 310406.3535 1273612.615 0 415811.8809 1162784.978 286320.2712 0 710643.2677 484825.224 633851.6561 5566132.875 0 1170211.198 3105401.198 0 2852476.347 735622.1622 0 848533.787 820672.7749 953255.877 948859.4927 0 0 2988201.536 1518465.878 0 0 0 1561676.167 1672383.417 0 581184.5203 755377.0967 0 0 0 0 476826.5181 837282.6937 2793770.365 3098303.601 3653270.338 2978375.647 3272785.754 3308330.049 0 0 1456476.694 0 600301.9996 0 1279532.455 1418247.916 0 1555123.252 1111428.992 0 0 0 0 1667915.963 0 540746.4096 1099449.505 7752825.442 0 0 1341094.383 784876.4163 1037925.428 813280.4261 0 0 873775.2573 672603.5438 1616925.417 1538248.709 0 0 0 0 1885392.922 0 0 809855.3841 0 0 3024071.585 3204630.632 3077476.096 3439213.169 3544434.398 3951619.504 0 1145233.287 331982.6267 0 563682.4261 436146.4515 0 1345942.827 0 0 313528.2017 826082.3888 670146.6036 1688359.977 0 921768.3601 429152.0597 0 529827.5508 0 384088.4333 5036443.493 820639.8882 0 1163627.808 1011959.78 180595.4958 2295654.462 244445.5985 0 3578420.074 867315.7584 366289.361 1607721.988 1670788.629 0 1038138.661 0 988382.79 4497464.752 3652315.851 4049064.898 1117099.79 C08467;C08470;C08545 Asimicin;Bullatacin;Bullatacinone;Squamocin M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple NA;NA;NA 686.4921 55.7 4;4;4 686.5549_24.9 0 483515.1741 1585664.083 459371.1609 405675.8881 0 1463304.03 482337.9585 505287.64 364563.5728 465743.4662 488878.8903 477061.0913 0 1626658.698 0 474936.1443 525626.7808 511978.1802 416216.0987 432006.7626 0 1280078.486 443785.2577 559465.5479 0 457361.8012 0 434328.0179 2212177.961 2153493.416 495156.5282 474286.3618 452158.8929 491571.8423 332967.8759 1384508.137 478120.1838 0 247661.2691 0 0 0 976255.649 223727.722 0 2293769.08 2088177.92 1226376.874 2678756.803 1232273.175 1798424.97 153912.552 681744.3618 496859.5252 525099.9176 169718.2671 123390.8213 1075800.979 124250.8571 1086458.34 1234123.894 0 2004112.599 138752.5083 0 0 1560846.737 638099.6501 0 203033.6101 978592.3496 138698.0148 290893.411 1370090.347 762681.244 0 852354.8043 551492.3419 631771.5193 128196.0544 1591547.42 133247.9697 139846.5055 150883.7751 162456.0099 124145.4799 830506.1471 621987.4301 764559.4673 1303515.702 1860128.886 785105.092 183889.3469 1638016.859 2544689.201 1021172.632 1846165.357 1405138.07 1758938.317 596258.6231 0 635889.2253 172875.3219 489229.0433 0 1023058.979 570603.6442 1033381.947 0 0 695876.3095 558386.3331 836886.4163 0 1115191.007 117541.6367 718735.9113 0 1573225.596 761460.0379 868182.7755 90882.54907 505723.6333 139570.3245 605411.1586 835508.1508 562798.5217 121207.3349 108921.1667 537803.2254 640469.7002 1133256.55 1047036.704 689744.3744 2522300.644 724291.4656 155411.1219 113404.7367 0 935346.9936 560783.0117 1386976.603 1648828.255 2652868.3 0 2092273.984 2392356.299 0 54074.61061 0 1027133.2 0 46668.14612 0 1339661.037 1311291.998 1175606.737 1522250.587 1237063.362 1178104.937 0 0 0 0 1677532.056 1546874.401 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2199284.3 0 0 0 - - - - - 686.5549 24.9 4 686.5808_55.8 1841734.127 1712099.062 1698538.193 1734513.774 2213324.405 2332798.374 2686485.526 2576611.362 2552908.78 2572334.253 2312832.07 2517866.797 2524241.542 2463193.131 2632536.556 2451435.927 2578240.314 2760051.91 2862279.072 2814532.826 2539956.58 2504127.445 2488165.009 2790264.647 2424614.35 2430234.786 4451489.476 2578159.553 2617430.457 2631378.442 2759854.315 2642585.663 2488380.641 2589006.31 2640060.801 2726653.686 2717351.35 2695372.48 2672984.15 2553420.805 2649535.696 2564415.894 2472256.145 2585524.16 2443266.939 2589165.948 1925935.675 1961224.517 1716396.9 1363289.46 1522614.307 1640523.143 2544643.532 2431537.594 2962286.896 2741458.953 2669352.453 2787838.385 3027817.847 2764182.035 3022967.022 2936264.386 3320393.821 4058264.537 2669429.924 2651467.394 2472313.809 2547143.954 2583151.739 2492542.378 2782938.648 2630845.231 2190421.666 2256816.621 2527841.759 2471855.874 2837624.589 2564237.558 2731325.629 2772773.153 2522317.327 2704453.56 2653985.542 2467111.736 2758666.466 2554157.742 2647107.002 2552462.234 2600837.539 2544109.111 2599892.454 2656023.762 2426698.586 2339823.281 1403461.989 1365332.932 1341359.147 1094084.974 1280433.232 1395454.664 2237148.81 2136548.544 2793796.862 3020961.811 2589382.08 2942274.15 2973389.147 3264723.891 3148558.228 2080382.589 2671851.868 2608382.867 2965328.289 2728957.865 2752191.537 2770757.748 2909917.064 2798823.774 2668010.025 3049073.298 2262192.833 2290572.078 2741503.571 2930657.699 2500112.399 2505810.439 3144702.515 2742588.086 2664784.218 2343468.691 2582222.737 2709507.476 2776029.302 2995218.15 2590602.593 2730134.459 2704324.533 2720458.578 2619298.91 2870407.185 2364341.857 2310725.187 1256492.217 1219766.634 1052063.565 992008.9418 1296970.711 1331922.055 2075735.188 2171013.084 2768181.15 2971101.609 2485375.067 2788124.466 2857186.496 2792740.302 2985864.822 2930642.509 2937870.951 2704120.02 2738653.495 2550483.126 2324457.241 2685165.402 2592803.57 2809849.98 3144630.149 2149000.926 2145517.724 2789025.407 2839378.045 3148109.659 2634720.906 2759550.242 2715927.391 2831071.508 2824990.464 2912746.712 3253699.783 2849737.842 2645231.202 2632969.054 2768981.212 2625677.46 2585265.929 2485356.614 2489408.593 1480161.915 1480702.807 1147295.169 2202932.723 C05812 2-Octaprenyl-6-methoxyphenol M+NH4 Unique NA 686.5808 55.8 4 686.6847_47.4 1431974.384 0 2099606.7 2331845.463 1490828.397 1373704.133 2762013.145 4261640.4 3052668.4 7122379.389 4635195.534 4575238.693 5588460.648 4027357.569 4738548.739 3867338.254 2734561.902 4013888.922 6830747.688 5404313.62 4132682.022 5556825.277 1395783.866 4053615.712 1580401.515 1954335.794 2386561.688 4721186.041 3288293.582 1842145.219 3071118.881 3178212.373 1754521.082 3544912.821 4152516.38 1761066.736 3035263.876 3631830.125 3176249.55 4323845.626 2938134.052 1770197.792 4466838.658 2883521.64 1372291.67 1538911.103 1534584.045 1688087.195 0 0 523308.5813 0 967301.0486 1082973.697 3673042.231 2803389.315 2498967.149 3786041.438 4879354.734 4622294.581 5644719.582 3731761.106 4912051.062 2528609.719 2767364.167 4603347.531 4975050.601 4053497.839 4684341.575 3489903.432 3532743.399 3075957.884 851125.639 641748.522 4551205.602 6139338.151 2156494.055 3102481.088 3992222.003 3142752.517 5600698.318 3862382.923 3692514.848 4085952.785 4360390.307 4696864.648 3466746.588 2228557.332 3219426.954 4065660.243 3130465.563 3617018.198 1291706.662 1109194.122 0 535197.5011 0 0 0 0 1076426.21 990579.1304 4933661.158 2994717.897 3619389.255 3617794.728 3592480.569 5288580.013 4803821.568 0 1224482.328 3717777.035 4243339.552 3934894.747 3389475.917 4080132.809 3481385.525 3837120.886 5176841.493 3277101.926 1122944.903 1173648.036 4200674.941 2858761.898 4632960.848 4296357.351 4428251.138 3374363.777 3317308.089 3567687.657 3480621.667 3674152.445 4843298.355 3683313.202 2225289.39 4758843.831 2639758.094 2331204.914 4673813.873 1950129.532 1212940.093 1424334.872 1158300.519 0 0 0 921155.2116 1597435.886 1295103.622 1471394.016 4379201.573 4671960.159 3487951.139 3246379.578 4025367.422 3178072.325 1969855.227 1858146.893 5631061.783 4148025.741 3612476.314 4123483.528 0 1373904.39 1784834.101 5260402.79 3612868.269 1273756.693 1385734.446 3510785.549 4086663.31 4816543.601 1826594.328 5118284.687 3709158.498 5545368.129 4720506.56 2008798.127 4104946.825 4635237.321 3662143.398 3586658.016 4693546.887 4345995.374 2952839.517 1600308.599 1409312.19 3930417.996 1020974.656 0 2208765.269 - - - - - 686.6847 47.4 4 686.6944_58.6 1435480.54 0 0 588611.4807 498012.3958 0 354655.7673 797318.478 445314.2515 0 736250.2945 566513.4275 633982.9624 0 636511.178 532477.7029 782446.7683 503357.9042 453202.7887 831462.2948 541538.682 478357.3457 0 618702.4967 0 0 231454.1707 522932.4351 561546.9021 215295.6201 356653.9346 466259.2225 0 291399.925 0 505500.6835 289035.0945 215664.0432 414877.8389 450582.174 429547.1505 279402.1209 696483.4787 380557.7304 935666.4882 1087620.78 2190682.205 2700362.282 0 0 0 2404561.709 0 0 743338.8987 583846.1503 0 732896.4983 661673.1919 757367.1201 669853.8941 628731.4613 546623.7735 314875.6575 374706.412 396395.0853 578064.1588 380716.5921 609607.3035 519443.681 522114.4309 539344.5735 320386.9336 0 416084.6676 625258.4936 792374.7933 416168.7284 399206.3226 364065.2774 651065.9795 854830.2959 498898.2673 1092170.108 608144.0172 487055.7917 488855.1556 518445.8729 547851.9213 434981.7951 379307.0848 561896.69 385731.7772 554981.5328 2498688.267 0 0 0 0 1215258.404 0 0 747669.6345 504640.8875 282552.3839 519167.2542 681249.954 999799.7964 676396.5013 0 223221.9592 993217.2338 401153.8281 1122476.705 868473.8435 805569.247 609150.5457 459186.5468 740608.0166 663705.3485 733271.7678 540581.47 425606.2964 180453.8859 686241.9133 549830.9219 910531.5933 364338.0485 425094.8382 448150.8031 604985.4968 335937.8216 526852.7876 567027.037 221413.9067 673144.7707 481470.8769 411572.0098 707076.0529 411321.3635 0 0 0 0 3325462.291 0 1938287.516 0 780535.9373 627213.7708 976463.8076 176546.0653 288592.5213 1055975.857 360393.7003 242689.0867 446982.095 234758.6964 239296.5096 768185.7551 502970.7749 706491.4944 3065530.792 581600.4541 496976.5783 182096.5016 620224.7616 0 0 344927.7548 232505.3472 541482.6402 434604.6606 260329.1999 602532.2898 444267.3896 547551.0829 723194.5182 491299.3227 805486.9361 751188.5363 234679.944 973129.5974 506606.6905 441099.6968 0 383942.6056 0 0 3525235.285 302026.9977 - - - - - 686.6944 58.6 4 686.7957_65.9 337124.3774 827393.0257 1070799.047 219156.9099 1281686.027 1432053.922 577045.8625 723838.0371 766299.5316 2405415.228 860531.068 633047.1987 584045.2467 513427.7704 691319.6211 1071295.425 694766.0807 651694.1033 528168.6624 634958.8089 411851.778 997584.3263 347086.8701 653802.8616 627684.3693 0 1043643.335 524644.9217 766612.4135 0 2389967.784 967882.5981 1600707.743 590103.6056 844481.9091 0 554676.1903 2362128.066 614505.0056 712691.7789 923234.6884 2000648.112 586432.818 993645.6227 706696.9232 702254.4523 406655.034 606819.2353 169165.9608 0 52110.78874 0 434261.7453 607231.9626 798861.0665 759537.4902 1046713.267 573149.3189 958562.8503 515191.4425 758187.5183 1532173.092 966652.6752 937901.8771 438168.7159 751833.3307 853185.283 973297.8988 1019354.181 863180.5638 730983.3843 786922.8784 910889.2893 337704.7374 2074151.052 610767.8482 889704.28 462589.4264 553581.5885 586518.6716 2456029.556 760656.463 1663968.311 771798.448 1006530.306 503565.446 1769099.155 1493927.892 788111.3225 1290909.509 570178.3516 609018.2023 695216.2776 572456.3219 3346486.366 0 0 96345.73985 91308.54101 126620.1762 344509.3115 594943.8851 611422.9946 670852.5423 1047223.463 783003.2441 985292.6722 1141140.974 738868.3049 1691743.102 1047045.882 866992.7669 744507.9084 608814.0699 984381.1543 1094731.963 2871699.668 612419.0522 1114776.854 1414877.816 426033.4855 380510.9611 641082.2745 586585.7858 931349.234 2721128.253 618334.4725 594524.9647 975155.4601 945905.6548 910604.8822 963433.2459 840381.6405 1002463.213 949578.6467 834580.9865 922797.4962 558088.337 992508.3043 846492.5885 727131.9221 920093.1692 1191380.013 78071.69587 79334.12449 0 582094.0644 1903806.264 718099.0903 510765.771 761525.6936 497656.0406 504924.244 432381.176 589633.292 400716.9171 2943036.817 0 1061118.616 444799.67 1342480.526 839248.061 1945341.084 944050.4811 627818.1582 827310.5592 693028.0986 296768.044 423839.3518 591457.8023 913794.9408 848010.9041 488454.7515 999888.9479 996054.8242 0 871700.5283 2067003.924 771487.8399 574104.5109 585489.742 933240.8658 787162.7698 599855.4117 830257.8449 1352791.329 607560.1272 534526.1212 998381.3234 332559.0003 525495.2929 - - - - - 686.7957 65.9 4 686.8128_22.4 65872.55807 81223.03109 0 0 0 0 0 0 152914.4676 0 291595.9607 0 380495.8592 0 436710.5776 0 162629.1942 82341.96868 0 0 0 0 0 293597.3344 0 0 619122.7304 337867.765 0 0 0 0 0 0 377531.7234 0 183454.6335 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267260.3169 0 0 0 0 331180.0886 0 0 0 0 125234.9376 193865.6882 0 0 171853.1839 0 221981.7813 314787.5536 0 0 0 0 0 142660.6862 0 200926.2131 0 0 196989.1042 212411.2306 293514.644 0 359737.7987 0 0 0 240136.6242 0 0 0 0 0 0 0 0 0 0 0 144995.0346 288635.4435 503384.4755 0 478826.9994 579702.3402 0 396039.5537 412611.6529 0 0 0 493019.0198 0 0 267798.257 0 358316.2833 0 0 297763.2229 0 0 0 0 518898.4441 0 451823.6552 0 0 461506.7937 252918.4187 0 0 0 0 0 501317.0611 0 0 0 0 0 0 0 0 0 0 134780.5729 314857.0297 0 0 0 0 0 0 420090.9556 328472.9757 0 212125.4733 0 132351.7466 361117.4225 0 0 0 0 0 0 261124.5565 362404.5864 241576.023 297591.5043 0 428035.6776 631693.0204 332027.6147 88520.1801 248546.7737 569988.722 0 0 95683.50604 0 60736.08043 49927.61299 0 56828.94141 0 - - - - - 686.8128 22.4 4 686.842_10.9 0 0 0 0 0 0 340615.1096 0 797549.9951 0 0 0 0 0 0 0 665403.7428 398433.3127 0 0 0 0 91137.14594 0 0 0 0 0 0 0 0 0 0 11093.02766 941739.8445 0 0 0 0 0 0 0 0 0 30637.82552 0 0 0 0 0 0 0 120697.8468 644902.2782 122511.1186 241488.0687 137113.4459 0 0 168488.9347 0 1048295.802 0 77737.83143 0 0 203254.562 0 146134.1148 0 0 0 0 123289.8912 315982.2371 0 0 0 0 0 0 128681.9709 88357.6438 355833.9815 0 131584.9787 0 0 0 0 0 117846.6662 0 108569.8161 122584.7678 0 499694.1483 224517.498 0 75313.57596 127994.8734 78593.86894 329889.1694 481947.8116 0 0 0 460571.2283 83323.48136 0 0 0 0 0 0 0 0 0 139836.3987 76572.72712 0 81040.73005 34473.95029 657161.308 1210272.256 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50696.22662 54412.1938 79566.23052 0 0 111033.0376 520800.9345 0 53107.92345 0 551927.5842 42226.6039 0 0 256526.3975 16095.09926 0 0 0 497221.9536 0 0 473208.4482 0 0 0 62481.44799 40437.65565 0 559102.4051 543127.1924 998021.6616 144756.172 0 0 66322.29003 706154.9025 0 263191.7307 0 0 0 0 0 0 36735.2578 0 45178.71298 0 0 - - - - - 686.842 10.9 4 686.879_24 0 0 0 0 0 0 0 211248.0909 447229.5636 0 233776.4779 0 365337.1656 0 0 0 0 647662.1804 2485732.672 0 0 0 0 462786.1668 0 0 235139.6403 1374751.616 0 0 0 54271.14907 0 0 0 0 0 0 0 327818.5017 0 0 751670.7541 0 0 0 0 0 0 0 0 0 0 0 679326.4416 211180.4979 0 7354.973826 0 0 229240.8602 0 0 0 2099864.843 1689178.503 0 0 0 65151.07494 577322.9186 0 0 0 0 0 0 534618.9723 0 0 239683.3973 0 536184.5098 744618.7554 0 315374.8408 84915.80683 0 1639760.396 0 0 0 0 0 0 0 0 0 0 0 0 0 132077.6416 0 85196.71432 0 582158.3437 619526.0246 0 0 0 208215.6839 0 0 1068878.942 0 316455.8691 0 0 354184.7698 0 0 0 691051.7628 409439.0194 582907.2277 0 0 371667.6388 0 0 870344.2183 2657640.608 735527.6527 608323.1473 0 0 589504.2714 0 0 0 0 0 0 0 0 0 0 0 0 716428.8245 0 232447.5592 352569.369 404516.9011 298492.1391 5707282.099 0 0 314128.1105 359203.3809 0 0 367514.2343 0 649716.8827 458369.5215 0 0 524772.9916 0 656270.1645 0 343091.1122 0 552946.4754 314775.8708 500291.8732 0 421119.0063 427710.4808 445561.3258 540343.1865 245339.4152 221809.0728 0 0 0 0 0 141541.3484 - - - - - 686.879 24 4 686.9088_66.5 0 0 0 0 3132851.891 3132978.948 0 938346.1476 951644.1298 0 1003224.511 858815.0831 701520.9999 0 0 1121158.663 1433078.63 1396425.736 767522.5189 486592.6875 2084755.345 2803321.517 1001510.65 0 1593168.7 4304685.873 0 0 1183593.709 0 0 0 1335827.641 730325.5864 2277398.447 0 0 1172852.32 1071572.88 683962.0633 1761080.143 1741066.613 1147775.195 1172709.812 2846580.441 0 1607730.885 0 1004717.876 0 1469062.456 2926588.76 2359177.97 2541319.647 559546.573 723994.5255 0 1098199.809 0 0 3428368.453 1783696.543 2172754.167 0 0 1374712.474 868729.1843 2386330.085 2041699.397 0 709552.2566 2214036.342 2033400.093 1929414.849 0 1330076.683 0 885160.947 0 0 176181.2641 2435490.274 0 1043101.214 0 727433.1155 2575176.129 679530.8311 0 0 1616469.266 691309.5414 0 0 768732.9538 814419.4648 0 0 1754922.015 1864062.928 2843277.759 2119950.934 1101644.723 0 637559.26 1282630.85 1087107.17 1498248.384 0 0 0 246463.7279 979100.9018 0 0 0 473347.1323 1601741.691 1372526.594 284311.4213 1675046.485 0 1543332.886 1673952.786 0 2275382.375 461185.2822 1401156.558 1811452.81 0 0 0 2329730.369 1686438.038 1057823.614 2736076.165 2696395.129 1798819.322 0 2369711.159 3292915.004 3535108.011 1818516.203 405627.1025 0 0 0 0 1452153.454 1762565.697 1295077.447 0 1351438.351 0 1578338.054 2082575.17 0 0 0 0 2684482.796 2198502.359 0 489666.3784 0 1638429.033 2180799.221 388452.3556 2097432.574 2716990.845 0 0 2142311.23 0 0 2004471.298 1603970.705 1472432.294 0 1635252.262 2511244.628 1719271.288 0 0 2420632.531 0 0 0 0 0 0 C18820 Dichlofluanid 2M+Na Unique NA 686.9088 66.5 4 686.9292_65.5 0 0 0 0 0 0 0 0 0 0 722413.6484 1656397.233 2087964.383 0 0 0 0 0 0 0 0 0 1314775.889 0 0 0 0 0 0 8583225.656 0 1306657.225 1145295.548 0 0 0 3256020.817 0 0 1516580.418 0 0 0 0 0 3104905.137 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2674434.677 0 0 0 0 4102544.543 0 0 0 0 2775352.34 0 0 0 1767136.293 0 1042469.586 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1661549.249 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1655716.513 1815230.5 3328874.519 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2636410.451 0 0 0 0 0 1844112.315 0 0 0 0 0 0 0 2183213.465 0 897656.5677 0 0 0 0 0 1092445.532 0 0 0 3499404.555 4023874.868 0 0 0 0 - - - - - 686.9292 65.5 4 686.9445_59.9 6775573.797 2537427.606 2552491.268 2644749.979 13774332.73 13510750.4 7700680.089 8247227.049 9276885.164 7272960.683 7350510.232 6039164.953 9166813.692 11792967.57 10025996.35 12454230.82 11301579.42 10900466.26 9299305.333 6655355.467 5887316.865 13676160.81 8904025.619 12051592.4 13757977.02 13393569.39 10407005.28 4882142.117 10540746.89 18448748.69 10185613.75 9707364.395 14294091.93 14871603.65 11349814.33 9673206.103 7257398.684 11746424.86 10671588.96 11656599.8 13145525.4 16536079.92 12151977.39 12939342.19 14351326.86 14857335.07 1994164.657 2171665.223 1741737.682 0 1482398.801 581684.0166 10407251.94 10342075.92 10361342.61 6696051.719 7243779.826 8241524.169 10153575.15 2112548.252 8092426.207 11671279 13420117.37 12583519.22 10858768.37 9235303.31 5707368.609 7320767.028 8367570.458 6298388.825 11419887.41 18593420.12 10851915.21 9900586.757 9803432.993 10531140.89 15544729.45 10043864.16 10591998.17 11422283.01 9116801.42 9750018.637 8554577.531 11274345.1 14180450.01 8843557.17 9455552.494 15887807.38 11763377.32 15208495.74 15327922.27 11092538.78 14293119.98 16368521.97 453159.7299 266033.3238 0 0 0 0 7712828.513 6564670.656 9578224.159 9544936.784 11865112.22 13235793.75 7248958.486 15496840.03 11978403.29 5631556.851 22229143.78 4071552.042 14123790.98 6450725.452 8653522.251 9758252.719 9420640.419 6034659.049 5765014.303 7493661.815 8684624.139 8069946.047 7988806.296 15778507.59 8190701.65 13123385.86 10610402.85 11220765.03 11042948.97 7103481.032 12506561.91 13648946.87 11541684.01 11591356.05 12182137.59 7561229.521 10251219.43 12776348.36 7645872.856 16341959.14 12370031.24 10982450.51 0 0 0 0 0 0 8271537.028 8686152.731 13535722.13 6929329.557 5049988.069 6669896.136 8034979.478 12201475.16 18565374.61 10715453.01 4032179.447 8171401.559 15505332.6 10437243.29 7648633.545 10813057.56 9194401.482 13758134.82 8594497.038 7847574.817 8043449.457 13465588.49 13831856.1 8231028.025 6693232.491 5409022.643 10727591.47 16931913.39 11566135.09 8795165.827 18635093.78 11750883.22 6915839.386 12122280.55 15140710.28 8056487.891 13634555.22 11260843.56 10792979.24 0 0 0 6738749.791 - - - - - 686.9445 59.9 4 686.9765_24.4 0 0 0 0 0 0 310410.3425 653700.8564 385801.9647 333908.8532 622631.0058 0 735871.7158 801867.7859 656598.2364 476332.5762 560144.846 406692.8103 762160.1168 610288.596 586203.2742 677127.1691 0 438210.9579 0 0 0 1096735.54 0 5011540.875 813780.8132 495743.2461 0 518587.3609 606465.2123 0 0 402476.3739 466799.3171 510270.0511 321218.6009 339641.795 356411.6994 0 0 0 0 0 0 0 0 0 0 0 1015986.227 508915.6372 0 0 969915.4648 0 1313582.615 993261.749 437800.44 0 649866.2541 1167443.021 0 794743.7416 0 0 0 2185001.462 0 0 0 255873.9238 1328939.124 0 879508.6675 620564.5242 420846.4685 164450.7841 0 0 1556068.012 506976.2439 591254.1639 0 359854.8303 462833.7785 1032264.555 0 0 0 0 0 0 0 0 0 0 0 0 969964.0245 64503.12966 0 1238591.693 1224328.569 0 1369901.527 861226.3336 109468.6799 752537.3139 331452.0558 804482.9132 270189.9171 601886.3318 0 0 508408.0113 0 0 0 0 0 182226.2862 0 0 420400.9339 627278.6523 0 0 1672339.977 1426471.436 667755.7319 0 0 323016.8217 1381491.862 940246.5705 0 0 0 0 0 0 0 0 0 0 604750.6119 0 0 0 449269.8048 350417.4251 3880060.45 0 0 418717.3505 487411.2856 312151.3667 0 403843.3021 0 393480.7449 0 0 0 0 650134.2272 836936.5442 0 657875.4018 476567.631 405056.6944 0 997787.9033 425097.9444 808854.0536 0 733392.9546 0 0 0 0 0 0 0 0 0 - - - - - 686.9765 24.4 4 687.0775_24 0 0 0 0 0 0 0 0 1221725.057 0 230318.6646 0 0 0 0 1368880.856 0 1183906.386 0 469921.2247 505441.9843 0 0 0 0 0 0 0 0 0 415847.6557 0 0 788849.7142 0 0 962702.1403 0 0 705325.2981 0 0 0 0 0 0 0 0 0 0 0 0 0 0 997383.2005 0 0 1195808.821 620595.573 0 0 0 0 0 0 0 0 606859.0301 486154.5053 0 870197.7342 0 0 0 0 0 0 672069.4477 311441.7267 0 530554.6071 0 0 0 772266.2966 587727.8247 619832.7492 345518.4019 0 0 1299172.879 0 0 0 0 0 0 3335893.866 0 0 0 0 0 972642.3199 321715.3205 0 413525.499 0 951624.7559 1252830.543 720316.477 0 1038821.176 1265239.581 0 0 0 363832.9807 1122931.691 332961.8611 0 0 0 0 340947.8711 299934.8357 0 319604.2037 121975.4924 0 0 163419.3063 1613351.413 0 0 0 0 884850.057 789971.588 0 0 0 0 0 0 0 0 0 0 0 0 561912.6186 455659.6454 311367.8518 1106789.866 956991.4395 0 0 0 329502.5609 597821.5812 388256.0282 0 438268.547 0 463671.8554 718919.7644 0 0 0 740626.6751 0 0 0 0 590508.7566 801503.8687 1169706.38 902012.7751 3226281.643 0 0 391523.6104 248108.8861 0 0 0 0 0 180126.5572 0 C13727 Adenophostin A M+NH4 Unique NA 687.0775 24 4 687.1058_52.7 585834.2813 0 0 0 3493403.754 409990.4692 519557.2255 850755.4624 1438062.353 1922528.282 1431309.862 2461673.212 1380133.999 2860631.171 1815484.583 2140334.648 1116075.656 1462200.91 2246019.357 1738571.541 2040727.6 953736.0225 551117.958 1157579.692 1088425.276 0 1478061.69 2380957.893 1476535.439 875295.1221 817844.4246 2107183.978 439605.5141 807604.8775 1288874.848 1522140.569 3063265.098 1730643.403 814508.3857 831757.5869 1293554.598 763294.7284 1305618.248 1504713.976 0 538109.6096 0 1255549.68 5327151.469 61662.85659 0 5600739.851 99446.07839 0 1203079.319 1238747.408 1045723.663 1155069.953 788856.1825 1968284.331 1079368.46 1182061.292 1663598.513 1008550.787 1465760.221 1438183.901 2446030.022 1268011.146 2229943.266 1458634.441 1728957.88 514442.7749 579748.2622 457496.3565 1465924.31 1319864.522 1678959.159 1117435.95 2264749.628 1406467.232 830518.9261 1576692.817 2667960.29 2497775.989 1430024.957 2006804.552 2251183.46 1922025.009 2678987.809 1357662.963 606754.6459 1965231.025 509881.1837 488706.0656 0 0 0 0 0 0 516229.3512 571410.7556 1312664.542 668681.5115 1127439.162 1268612.238 1056791.94 2840390.416 1197577.556 881958.2366 0 2809579.491 1938681.358 1037884.705 1304412.115 907905.1961 954947.6484 3351334.718 2057174.239 1354663.114 386170.7387 598345.2764 1632379.486 1340407.696 811127.1518 1670995.845 1182905.076 1604424.348 3817887.278 1836879.826 1804602.936 1121191.46 1769079.345 2537237.886 1828540.895 986822.278 3133508.469 1393139.027 1923189.885 1090319.686 0 628321.9134 221966.517 0 0 0 0 0 487859.9544 555401.0665 1356793.009 957766.0744 785141.9001 1253763.116 2541881.04 1359935.67 710054.6539 609968.9982 1634602.636 1403679.624 1792438.703 1745212.124 559179.9892 1903949.297 1137912.291 177111.2779 772159.6852 472934.6568 0 1836102.351 1889146.467 2181439.036 1456349.311 2695072.715 2915465.202 2322704.192 2089726.003 2108443.44 1398001.954 1405654.16 2876135.094 3645804.296 1649560.725 1131505.505 680485.1316 957207.6096 868756.0234 1255192.404 0 0 1157314.843 C00003 NAD;NAD;Nicotinamide adenine dinucleotide;DPN;Diphosphopyridine nucleotide;Nadide;beta-NAD M+Na Unique InChIKey=BAWFJGJZGIEFAR-NNYOXOHSSA-O 687.1058 52.7 4 687.1139_61 3512035.585 0 770162.1932 678057.7364 3303335.198 2665168.235 2432245.28 2675591.403 3121798.389 4811230.298 4433358.02 4244343.036 3115180.705 3448934.537 2758034.254 2770745.758 1586766.934 1728577.388 3564339.987 4723614.207 5094678.245 2762490.418 1972490.533 2912870.265 3166241.844 3868363.706 2693123.253 5578094.516 2863327.601 2692242.843 3152574.238 3487058.426 2332582.308 1646368.915 2800989.775 4805579.339 5230584.772 3818788.177 2982776.233 2648279.763 2813024.041 1645628.268 3707481.348 3696529.337 2556466.784 2916328.166 686756.6013 573076.1177 0 0 0 0 1564803.894 1369396.675 2572405.623 3335973.441 3158251.766 2688148.418 2468589.623 7140582.483 2554992.511 2296157.196 2485805.666 2191643.874 3549890.429 2507046.683 3812144.352 4300662.616 4955466.917 3899893.373 2040861.761 1742472.729 1198500.088 1798545.167 3319210.441 4829985.011 939868.7713 4396113.358 3212243.068 2499322.007 3048781.399 3450401.72 4812206.78 3434691.632 2011383.256 4703485.275 4204569.559 2023084.396 3324414.364 4048354.836 2405523.614 3468812.738 1803702.314 1610420.842 0 0 0 0 698665.4921 620279.7859 1719418.185 1668163.764 3854312.728 2068399.787 2200985.368 2383671.441 3643489.213 2093197.343 3680510.475 2810888.436 0 5246717.668 2855096.434 4998654.487 2519178.508 3193874.261 2931338.246 4738479.343 4367607.069 4105975.15 1646735.298 1987487.66 4502806.528 1456910.741 2643698.653 3709985.965 3127373.065 2778288.292 3638452.879 3961987.105 3878072.86 2875598.266 3568394.663 3204756.742 4926543.643 3830397.045 5358811.575 3593469.67 5105823.802 1893654.709 2205756.631 2776380.739 661726.4501 826445.5247 0 0 864820.4941 777543.3825 1886297.059 1809319.736 2867923.159 2576636.326 2991915.184 3429840.083 4234409.648 2718291.278 2380178.623 2742175.803 3674215.347 3970932.892 3169845.112 3862949.239 5297313.735 2661324.199 2760522.357 3157320.293 3379625.002 1815282.322 1848134.447 2327420.273 3082991.437 4209376.806 2442370.442 5329215.264 5120398.051 2933410.828 3485163.509 3354236.792 2047273.765 3922642.871 4889723.916 3605427.703 2676359.875 5723042.957 3757047.997 2366678.457 2414381.207 1105392.492 1147877.869 0 2951379.324 - - - - - 687.1139 61 4 687.1436_24.1 0 0 0 0 0 0 0 0 487975.7775 242661.2303 203064.5773 291477.4331 649126.0718 889899.0815 587056.0266 586701.034 403517.8012 449334.4488 969373.0945 560078.6998 464644.0922 504740.7587 0 611961.9063 0 0 356410.2956 736311.4423 242181.9904 0 648135.5112 0 0 402239.0393 589796.1743 0 456802.9652 0 372737.9787 453838.6463 459669.3324 0 449454.0944 424792.8965 0 0 0 0 0 0 0 0 0 0 624866.8575 271260.1101 0 276099.7028 258259.375 342226.3428 671085.8887 214082.4369 390671.4794 649388.5332 444564.6852 795136.7461 590100.4328 376958.2507 613377.4019 179920.5239 815879.9899 723592.5889 0 0 473832.1983 0 818396.4568 391050.9318 536631.458 228668.6161 687774.7988 163197.3302 758484.9536 832734.0212 689743.8933 523585.4778 591231.5602 144595.9986 853888.6688 511438.1026 636987.8787 602429.4881 0 0 0 0 0 0 0 0 0 0 300104.8364 591103.9148 310608.481 262059.3852 472603.8647 1327623.208 589758.0713 900850.0372 669722.646 346507.4057 499026.4037 251801.4419 0 529719.4243 564976.0107 407968.0533 0 508547.243 0 0 784907.4516 427823.5099 603717.2135 262222.382 418849.0371 603772.0053 781177.6507 675093.9591 394518.9222 494523.1433 606374.785 550271.4941 455501.4343 542921.8203 156249.3077 790187.6174 554626.2309 482209.9931 0 0 0 0 0 0 0 0 0 0 534402.6533 412980.7672 0 557034.5895 485447.6879 427149.8796 0 0 432492.0944 308320.5909 467470.8438 550469.8398 0 304119.9877 451650.7704 506510.5516 494490.4877 0 0 551438.9871 449113.3551 999024.5991 537382.6523 902251.9362 647647.9229 752828.0666 376197.2546 787699.0257 0 603709.2274 491888.3983 1399840.975 619056.1497 242424.3724 129767.2838 0 0 0 0 0 0 C01158 1-O-Galloyl-beta-D-glucose;1-Galloyl-beta-glucose;beta-Glucogallin;1-Galloyl-beta-D-glucose 2M+Na Unique NA 687.1436 24.1 4 687.1969_30.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 508545.328 247087.8872 0 0 0 0 0 167601.2839 0 0 276808.2003 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280198.5821 1407953.713 0 0 169320.7575 0 0 0 0 0 0 0 0 761781.1228 0 649742.1355 0 0 0 0 0 669678.2848 0 0 0 0 0 0 518155.9874 499376.7204 0 0 467888.6187 573140.6667 391914.2631 0 0 0 473703.0865 0 0 0 0 0 530574.341 0 443990.2542 464586.094 514794.7072 516688.2633 420879.5625 2444323.868 626203.2849 1006934.289 0 0 234443.6983 0 0 0 267167.6674 195239.6565 628067.5917 0 586879.4023 610392.9928 0 0 0 0 818027.4626 1553523.029 607853.8299 404293.8613 0 457384.8909 431857.1143 0 0 0 295362.5363 451174.8109 0 928873.2449 796734.0522 349818.9543 556475.3719 455386.9529 0 0 0 322605.3124 0 367578.9016 219493.5562 895204.4964 241888.0923 301612.3957 595490.2575 0 584130.1364 731933.8506 0 1207713.158 799190.6681 0 0 0 370624.8976 190314.9258 0 0 0 446505.9443 909746.2 0 0 0 0 383620.0614 0 975530.917 0 0 0 876778.6083 0 321674.3104 714620.5724 0 0 0 0 0 0 0 845466.335 0 0 0 0 0 0 0 518715.8384 1463721.435 354262.1537 0 0 984946.3771 0 - - - - - 687.1969 30.8 4 687.279_23.6 0 0 0 0 0 0 0 36552.46014 121909.8539 75374.85415 0 0 719326.5133 0 357321.9927 62730.83991 101136.8012 0 528346.8417 0 241664.5913 55437.23185 0 181002.8655 0 0 42034.13316 0 0 0 0 59330.87789 0 98550.69357 56479.21897 0 53040.02778 0 335644.8585 0 242856.8563 126334.9043 424533.3303 0 0 0 0 0 0 0 0 0 0 0 779731.2467 609570.8369 0 0 0 120780.5902 335854.2178 169156.9964 424680.8153 0 0 539388.4664 102617.5352 146286.4547 271237.9448 28930.48299 127621.981 177757.8518 0 0 116880.2227 303869.6538 350097.9083 389310.0504 142653.2938 0 0 0 31729.77911 366701.2162 0 142990.989 102845.4983 0 47536.46618 0 205734.3157 113608.2532 0 0 0 0 0 0 0 0 0 0 111549.2835 73921.79832 0 179339.3088 166340.6161 302596.7328 215537.4531 195137.1109 208639.4238 0 214517.2792 198286.207 773266.8666 0 247396.4292 468090.6488 181164.6871 312761.6309 0 0 165204.0413 269486.3487 298777.0575 0 134928.8235 49811.12717 820378.0888 200295.005 5050.459249 474239.9105 278222.2979 94422.08076 161897.3924 70608.48676 0 191561.9952 521047.1969 129291.6083 0 0 0 0 0 0 0 0 0 0 122745.0117 196562.9713 69124.8776 181196.575 114032.491 61689.08977 0 0 67116.24364 410619.1058 0 0 0 142063.8 229888.029 280935.0457 136591.17 0 0 127778.879 163296.6167 608378.6621 786245.7506 136402.211 322243.1165 193500.0722 179274.2323 641811.8044 0 185572.865 122681.5215 123833.0375 229309.5626 69923.92215 78255.75347 0 0 0 0 0 0 C06802;C13660;C15387 Acarbose;Piperazine citrate;1-Dehydro-9-fluoro-11-oxotestololactone M+ACN+H;M+2Na-H;2M+Na Multiple InChIKey=XUFXOAAUWZOOIT-JMPDRRIHSA-N;NA;NA 687.279 23.6 4;4;4 687.3119_23.9 0 0 0 0 0 0 240323.8377 329450.7867 310367.1112 333866.3703 466956.0353 407139.8037 427773.2132 476991.7258 541226.1937 449555.4385 385523.8172 435790.8718 544290.4687 555688.2557 394847.5108 417972.7328 0 478962.1853 0 0 259177.6086 853647.302 303248.9103 0 496049.935 313902.1601 0 383082.407 371129.3118 0 384446.0951 490697.4016 301081.4402 362045.2496 319302.4428 263072.016 462077.9897 360064.3559 0 0 0 0 0 0 0 0 0 0 466687.8066 392480.8297 0 0 445042.7807 331002.9624 842111.6323 654378.8327 381132.9696 0 1663245.001 459450.095 270123.5458 76557.44129 443627.0225 0 955698.2989 1230251.854 0 0 0 580713.0949 986879.4867 481873.3792 609883.2523 0 1678672.133 56165.62012 551158.349 474861.7893 927769.0867 380381.9549 781636.3288 0 502957.1874 400002.7827 215711.7556 1045198.915 0 0 0 0 0 0 0 0 0 0 0 1249803.698 162776.4212 169666.0465 606996.2029 750199.37 1162169.667 663478.5752 514407.3814 0 403588.2182 993531.1602 677591.8818 1250568.215 391758.0014 473106.2488 943068.5224 417786.7203 0 0 556763.7424 344735.3186 698472.2517 1859862.492 1067010.034 370467.3479 517833.8845 1125560.639 0 121699.4873 618767.3807 789532.0383 0 6789.071938 90436.47666 235420.5286 838382.6876 401660.1096 0 0 0 0 0 0 0 0 0 0 41268.7882 323296.1644 0 0 450441.0166 187528.9115 0 0 865455.4582 419663.0496 328224.0502 323505.2382 0 303573.0977 966654.4173 596245.1285 382523.3127 0 0 1201878.238 466735.6024 1870797.491 585247.1886 413557.7656 740655.8542 678648.1891 501347.6865 1179137.265 324380.7141 717422.6525 478553.7043 454054.8653 427136.6968 160736.5165 0 0 0 0 0 0 0 C02035;C02078;C09742;C11864;C11865;C12677;C20137 Gibberellin A20;Gibberellin 20;Spectinomycin;Trichothecin;Gibberellin A4;Gibberellin A51;Acrinol;Ethacridine lactate;N-Demethyl-desepoxyansamitocin P-3;N-Demethyl-desepoxy-AP-3 2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+H;M+2ACN+H Multiple NA;InChIKey=UNFWWIHTNXNPBV-WXKVUWSESA-N;NA;NA;InChIKey=HHDWSDSMWJQURA-UHFFFAOYSA-N;NA;NA 687.3119 23.9 4;4;4;4;4;4;4 687.4363_27.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 49970532.1 0 0 1112744.815 0 0 36281315.47 0 0 0 0 0 1026777.353 0 0 0 0 0 0 0 0 0 0 188925.0944 2393133.661 0 8767318.06 2658395.635 0 0 0 0 0 7076709.112 3638110.433 0 0 0 3948783.171 0 1834393.402 0 0 1086937.078 435130.4002 3575216.674 7015820.816 0 5214656.316 0 0 0 15353391.85 0 0 0 0 3926674.653 3063645.028 0 2242937.483 5402083.836 0 474318.7738 333913.2091 0 0 0 0 0 0 0 0 0 0 4131568.348 5822945.479 0 0 0 0 0 0 3231747 0 4814538.499 0 0 0 0 0 0 0 0 0 0 0 4017129.852 1532572.619 3078766.149 0 0 0 0 0 0 0 0 0 40710030.95 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1009810.057 577059.6689 30248396.02 53964846.31 0 0 0 0 11540409.69 7218512.286 10127266.29 0 230481.1571 132000.0919 0 0 0 0 0 0 1981141.834 1082429.219 579796.3609 0 60857.42781 0 0 0 0 364065.5886 0 0 0 0 0 0 0 C03427;C04146;C07052;C17437 Prephytoene diphosphate;all-trans-Octaprenyl diphosphate;Farnesylfarnesylgeraniol;Ipratropium;di-transpoly-cis-Octaprenyl diphosphate;ditranspentacis-Octaprenyl diphosphate M+H-2H2O;M+H-2H2O;2M+Na;M+H-2H2O Multiple InChIKey=RVCNKTPCHZNAAO-UZDKSQMHSA-N;InChIKey=IKKLDISSULFFQO-DJMILUHSSA-N;InChIKey=LHLMOSXCXGLMMN-VVQPYUEFSA-M;NA 687.4363 27.7 4;4;4;4 687.4699_25.2 0 5072850.858 9625382.665 9968261.556 0 0 0 169702.7627 60550.9541 34986.93984 148544.9519 0 344041.899 118304.0687 188601.0432 132618.412 26774.68317 44004.33846 272754.0787 194318.0133 766084.847 185672.9789 0 198605.6214 0 0 0 580990.1874 0 0 258378.0467 79578.19122 0 0 107680.2119 0 165239.4931 49411.58958 0 136756.5005 0 0 0 0 0 0 6716080.235 6814804.092 2527151.396 2778839.55 9170035.422 7280829.343 0 0 445274.7076 112391.6012 0 153031.9336 227973.5518 259952.7925 252131.9085 288572.5657 419571.8047 481868.0472 432517.5467 144962.4863 189591.1923 155485.7581 341273.4455 148114.7419 507935.3885 375247.5547 0 0 53701.11749 745851.8512 338331.1282 274129.5364 100098.8492 61310.69994 234635.2309 187753.096 415065.4015 275340.9986 501806.7346 124133.1515 254543.0183 67128.53609 523960.2258 214962.3745 209353.1135 307920.9719 0 0 10362056.11 10706365.4 2695704.884 2677847.264 5760952.206 7605426.989 0 0 505042.4595 479382.946 339073.3801 335292.7975 644342.1637 779550.4368 926377.2659 626207.1363 486259.0834 361490.6225 498403.2847 362167.47 412205.6324 464315.5023 391165.3063 461632.1252 494850.9567 504237.6311 0 0 435997.1523 455942.6479 478285.7406 380328.0936 368052.2171 449596.9056 537895.8198 453082.7363 431752.6719 481835.4298 740799.1355 680674.2299 465226.1459 428281.6184 309221.7659 397878.8948 0 607014.4851 0 0 7819704.246 11584058.85 1720624.97 4592608.024 4128057.344 10080459.94 0 0 92461.21682 144408.5993 0 0 270978.1601 0 0 0 374100.8082 0 199299.2667 0 0 0 0 134105.8458 188644.6722 0 0 246829.1121 940710.6876 223633.9011 58374.98195 0 2784341.2 445957.942 0 523873.6994 278014.5924 294547.4438 72544.11948 207546.2638 183802.7995 0 0 0 0 6363464.49 7702611.342 3383198.075 0 C17711;C17990 Sannamycin B;Istamycin A0;Istamycin B0 2M+Na;2M+Na Multiple NA;NA 687.4699 25.2 4;4 687.6201_23 0 0 0 0 0 0 70877.87771 431418.3956 210686.2766 81379.99735 47326.61571 0 0 69551.48458 279869.0601 133624.6052 127903.6885 110999.5153 136243.1913 202225.9859 1272599.837 161856.9407 0 257950.9054 0 0 336327.9982 146170.0365 394521.9522 0 200179.4124 97944.54113 0 0 155521.0141 0 216260.1128 112479.7103 183639.2832 0 208101.2976 0 77114.56456 0 0 0 0 0 0 0 0 0 0 0 0 86278.89909 0 0 0 128043.6892 0 1310985.768 0 0 1262527.587 117576.722 812806.5318 553565.9049 565591.3768 0 344451.7654 0 0 0 0 0 0 0 0 0 0 1805799.262 511710.3607 0 0 0 590371.3409 0 514105.8195 0 0 989506.1628 0 0 0 0 0 0 0 0 0 0 204268.7937 68593.46465 1068141.668 158065.081 181173.8942 128837.7791 318921.185 213560.8185 3080495.529 283177.0626 235466.6855 0 390335.8855 150520.2303 489344.8068 208011.6025 360499.1597 178546.5736 0 0 130514.9868 893933.0984 183591.3154 342256.5942 54467.1938 450322.9936 129630.865 171535.6149 158373.3708 322643.5207 292954.6786 101736.5039 0 87773.02434 52550.47019 99448.28215 72541.20369 248076.9498 0 0 0 0 0 0 0 0 0 0 602968.6336 1141227.641 0 0 0 0 0 0 874706.005 0 0 0 0 0 0 0 2120597.973 0 0 0 0 2214670.462 0 0 0 0 497279.2779 0 0 0 0 118479.2278 0 0 0 0 0 0 0 0 0 - - - - - 687.6201 23 4 687.6448_23.7 0 0 0 0 0 0 134899.8831 192671.6623 209796.7946 142038.5124 204885.5827 198369.1011 587584.2494 318142.1815 408726.4179 213449.1638 277340.5897 213455.5916 220712.6286 385228.2465 191435.4862 268516.5118 0 477168.4198 0 0 288573.0797 452092.0432 25732.23943 0 405850.803 350959.0367 0 349995.8748 382999.1375 0 170433.3485 182215.5884 145996.0351 342585.2462 301950.44 458474.8933 277341.2663 243269.2899 0 0 0 0 0 0 0 0 0 0 484862.4205 128755.1454 0 263078.7221 504736.2889 523708.4717 386438.8077 308692.4977 304770.6733 186598.0632 127339.4554 532716.1324 342180.2226 135074.2051 286266.2732 236647.6677 221470.9863 508115.5532 0 0 191686.3195 287943.0795 400902.0782 127347.6833 236567.8083 108953.3925 384880.8227 352082.067 913394.463 616672.1188 275425.4754 370619.8628 387215.6223 62291.03822 336505.8464 82228.5522 248039.0117 199004.5901 0 0 0 0 0 0 0 0 0 0 92926.36984 130956.1948 102879.4741 178108.802 425561.9316 678302.6319 662952.5626 481545.7732 137549.5819 131333.8235 413650.4869 480496.406 471902.1503 276383.7293 402123.3319 231674.4363 624763.3855 395082.6315 0 0 250638.8787 244473.8465 387812.382 326389.0473 488677.166 127717.9133 250143.4011 438924.4544 127241.9064 207339.1605 506236.1327 375369.5926 367150.9161 150565.9878 66957.09405 281569.0788 323593.9799 503299.1343 0 0 0 0 0 0 0 0 0 0 220794.0657 193070.6509 162974.9352 200954.8892 409303.8993 194405.3567 0 0 304780.1091 231662.2905 191072.5217 348436.1646 0 298826.1077 553016.8248 240583.6873 318267.9723 0 0 274891.5632 322895.3452 570944.3201 214193.6685 252116.427 412338.0954 356991.467 213836.961 524323.0523 376929.0982 327064.4997 273654.2207 335562.6067 280268.1527 179658.9756 206827.4636 0 0 0 0 0 0 - - - - - 687.6448 23.7 4 687.7635_20.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58333.30746 0 0 114298.0977 0 181982.9441 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253312.15 0 246229.7807 0 0 0 0 0 0 0 0 0 0 0 0 132971.9117 0 0 292605.3938 0 0 312578.9234 0 0 0 0 0 0 0 0 0 213178.2753 0 0 0 0 0 0 0 0 0 0 0 0 0 0 621272.1489 0 0 0 286733.6998 0 0 0 341186.6766 0 0 0 0 0 0 0 0 0 0 0 132594.2342 0 0 946462.8797 416280.7602 174466.2719 0 0 0 0 433054.4164 0 0 0 352991.2226 0 1313346.244 0 0 0 0 0 0 589810.4374 0 0 0 0 196458.0418 454949.5005 0 0 0 0 0 0 194904.0055 0 0 0 0 0 0 0 0 0 0 66298.41642 157379.1759 0 261256.9512 0 0 0 0 0 0 0 0 0 0 409868.5471 1087497.126 1950257.257 1224646.328 176995.9823 0 99711.03782 261142.828 67903.57261 0 0 0 0 177210.7816 0 0 219333.3925 0 215662.8716 0 0 0 0 0 0 0 0 - - - - - 687.7635 20.9 4 687.8092_23.8 0 0 0 0 0 0 0 594829.3998 368486.9328 332107.7995 0 0 1111890.634 511462.4218 471765.4662 302445.6044 332246.4612 371494.2615 622581.5973 732779.6238 0 0 0 734130.8962 0 0 577483.6307 554813.5222 320525.4651 0 0 714422.7115 0 304472.5129 0 0 206498.4711 0 406531.6385 312472.4801 244639.6963 0 0 0 0 0 0 0 0 0 86632.02655 0 0 0 396578.5364 0 0 329818.9937 178714.8003 781870.8012 375146.6285 146898.5591 372304.8234 0 127530.9899 920701.9587 434148.3965 298612.259 348247.585 301546.1809 565460.055 604363.4601 0 0 0 356428.4831 0 0 331857.8468 0 656558.7136 0 574714.7285 0 1573986.725 141251.7957 0 0 553927.0245 0 434057.2008 0 0 0 0 0 0 0 0 0 0 0 198049.978 76135.32268 162406.1847 197970.2733 316869.905 1560172.454 169670.6437 679960.9578 254125.2898 395128.6211 429075.9579 0 0 369551.2924 0 630778.2844 132005.1015 348496.4991 0 0 633532.7504 602578.9938 227982.1385 0 150224.7126 244849.6013 0 235407.0184 292484.9106 396799.5882 369309.1437 507723.8919 756117.6133 243781.0725 75689.46171 341523.3467 604586.582 255639.6797 0 0 0 0 0 0 0 0 0 0 269544.5349 230301.1341 250818.3922 275490.1722 263582.9814 242735.141 0 0 316219.1173 317878.3557 303571.3787 309744.2913 0 216048.9246 262888.9959 277953.6232 266836.2118 0 0 465668.612 379759.9215 369849.9658 304082.4763 362196.1552 201274.9407 546461.581 305565.9446 554183.4061 385186.4536 185192.4679 304731.7779 339345.4448 269547.5007 0 277482.2667 0 0 0 0 0 0 - - - - - 687.8092 23.8 4 687.8184_65.5 2197366.991 1277487.552 737734.4962 0 1273521.772 1174444.432 1497051.197 1444131.308 1560593.677 1414720.015 1497244.91 1448348.53 1839595.046 1453515.503 1518751.8 1686047.041 1380378.651 1546215.483 1818673.787 1525034.228 1149961.283 1696936.042 1003835.537 1479052.315 1699167.809 1175591.959 1472804.738 1194520.28 1429026.582 2281327.846 7513769.695 1551934.945 1635718.336 1598688.505 1510362.898 2522589.956 1283041.951 1694576.844 1385871.046 1566915.02 1670791.363 1620912.519 1498807.874 1685323.93 1244924.46 1570272.291 1167683.065 841089.9948 1009772.874 1950072.703 0 0 1252688.555 623539.9523 1917385.661 1321795.633 1719048.404 1685644.376 1772017.203 1199771.617 1804246.048 1576630.869 2050045.963 2297193.76 2103806.17 1838854.301 1447803.135 1442976.38 1453299.423 1274415.435 2524877.916 2094519.84 798167.1436 393221.7485 1989488.263 1747042.753 2357978.096 1041671.666 1478253.129 1793530.414 1917996.072 2040053.798 1482165.046 1658096.555 3174560.583 1562150.085 1464031.653 1507625.439 1396533.32 3190456.668 1211582.568 1319784.442 1511174.325 716210.328 0 4685479.832 1583892.524 0 3194151.66 0 640732.4456 766458.9262 1809403.311 1620876.705 1488776.005 1657155.706 2553363 2144170.133 2763806.703 1452712.189 1588391.822 2815744.647 2368012.914 1221095.64 2302782.639 1730012.763 1931207.325 2093281.429 1763216.483 2439614.02 639348.9926 794521.5037 1842968.778 1733497.235 1474843.202 1732165.884 1963652.391 1946618.043 1866666.659 2689071.861 1656488.548 1547581.23 1459106.741 1666821.662 1452218.704 1572812.515 1362359.069 1281518.564 1206879.453 1343943.81 875997.3971 526072.7417 4221632.378 0 1158489.944 1396956 279571.9224 132098.9392 913514.6019 724293.2423 2258087.911 2222092.762 1307412.505 1760195.991 1736111.788 1624751.032 1961625.801 5109250.242 2778991.331 1152365.609 2436411.433 1642574.046 1393899.781 1792645.965 1994993.626 1743623.526 2375253.277 599336.4666 432321.8449 1587415.238 1412003.876 2328728.65 1557410.052 1892363.716 1731328.264 1990578.462 2583476.404 2487180.886 1469953.307 2259936.752 1357955.311 1518687.158 1756269.785 1205257.944 1514219.908 1665685.496 882195.0491 592753.3729 2553702.557 0 415824.4591 - - - - - 687.8184 65.5 4 687.8692_67.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114220.3162 0 0 0 0 0 0 0 645668.295 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1450977.371 0 0 0 958292.7714 761994.7641 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 553994.8897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 860689.8371 0 0 0 0 0 0 0 0 0 0 0 0 4273650.838 0 0 0 0 0 0 0 0 0 0 0 0 0 422680.0207 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 544852.3359 51904.84489 0 0 0 0 0 0 0 567802.3186 0 0 0 0 0 0 0 0 2770102.308 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2064321.767 0 0 0 1270865.907 0 0 0 1409646.67 - - - - - 687.8692 67.7 4 687.9037_23.3 0 0 0 0 0 0 0 0 387447.6879 0 0 0 0 447599.9422 0 253942.9639 0 0 0 171179.4316 312269.0066 0 0 0 0 0 0 0 0 0 145004.2165 112849.9141 0 0 659088.7267 0 0 0 114491.7186 91702.7407 155137.7152 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156260.3968 0 0 0 0 0 110431.6385 0 0 0 67938.9057 0 195988.478 252921.7935 0 285285.7099 0 0 0 348412.5548 0 0 588654.5656 0 0 310844.1595 21928.56259 127791.5208 982564.176 630378.1776 710411.4183 0 0 108975.1577 80721.14108 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 71615.02467 0 0 663610.8564 380215.579 253771.5782 0 185093.3001 202036.356 0 0 0 289307.2082 395793.7342 331819.2928 0 0 269957.8707 0 0 350477.3688 1424857.698 285412.0044 0 0 0 1114660.493 322901.72 237011.7283 0 0 0 122102.7177 0 0 0 0 0 0 0 0 0 0 0 0 1133227.792 0 0 0 0 273976.5063 0 0 0 0 213902.5161 0 0 0 0 0 0 0 0 0 0 610317.4597 0 345961.2467 0 488532.1221 117097.4731 755637.5131 0 170107.7993 0 484172.4286 227868.0863 0 905771.4535 0 0 0 0 0 0 - - - - - 687.9037 23.3 4 687.9382_58 0 0 0 0 299500.3467 851852.6278 574598.1571 0 598496.4756 0 0 0 0 483779.4417 0 0 124731.9687 0 0 0 0 436925.0852 328862.9896 1010658.572 386256.9356 369349.8011 339872.6191 0 0 48661093.14 0 254440.5482 461306.4269 188779.2025 0 19171567.22 0 746782.9658 183019.5628 298534.5203 260910.5292 357885.5357 0 0 729410.3026 603708.9457 0 0 0 0 0 0 2585123.896 3108699.052 0 1804440.692 0 0 2074702.368 0 0 1453304.447 2318008.576 1603527.016 4116327.25 0 0 1219229.128 3346068.493 0 1789185.683 2008591.343 2466827.776 2991725.479 787598.7499 1304486.88 1761840.798 0 1299757.549 3230610.134 1341819.444 1270174.131 1488641.762 0 2294594.594 0 0 2289283.18 2326982.303 1836706.759 2164540.868 5570197.522 4692527.534 2476915.055 0 0 2181920.932 0 0 0 0 652527.2333 369984.2637 213138.8859 426822.3279 849368.346 0 0 0 0 1680248.241 0 608818.2926 0 0 0 334261.624 1921852.227 346089.5903 0 0 0 1017147.321 944706.2791 0 909592.408 1172826.869 2686495.106 0 0 292300.2168 426842.122 2124890.903 0 0 320979.3995 0 568952.6329 38227127.55 768590.7688 2479578.004 1787879.503 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26232560.46 31461386.84 0 0 0 0 4676517.493 15851360.25 7267186.343 0 0 0 0 0 0 0 0 0 3244032.758 0 0 0 0 0 0 0 0 884294.7752 0 0 178069.5559 0 0 0 0 - - - - - 687.9382 58 4 687.977_25.4 0 0 0 0 0 0 423740.552 1358003.518 1686218.05 1346741.317 739232.9278 1803196.658 4236300.868 2488414.869 1990865.656 2262607.862 1829687.72 1343447.816 1535926.415 2185677.336 1018568.126 1528382.645 0 2639586.361 0 0 1208130.661 4482832.571 220036.2848 0 3257707.826 1654254.803 0 2362358.896 2594204.534 0 2830521.749 643098.2269 2075684.703 1423882.386 2203270.619 505469.1416 1614662.8 669915.7749 0 0 0 0 0 0 0 0 0 0 5540708.179 528777.9894 0 2385216.247 5388661.387 1885170.142 546710.5951 0 2524204.045 3314470.804 2191629.101 4984508.083 744961.2671 0 2278216.059 1090409.528 8626865.877 2845754.037 0 0 113676.5639 1450637.492 2183093.576 55046.75142 1010326.856 1235819.578 2943404.364 0 5975015.536 4586424.886 1090612.812 1223898.655 2459622.975 0 1909128.436 1555359.139 5052320.088 2485668.131 0 0 0 0 0 0 0 0 0 0 2746313.112 3473367.872 0 1385588.672 3000583.08 5158183.606 7161653.671 4991628.672 821474.2444 0 2804370.489 1756626.39 2202180.829 2397293.262 1379255.949 4230198.626 5755690.062 825704.1882 0 0 1700039.596 1473664.45 1689281.855 0 0 352924.4166 1858156.875 1989765.645 0 1586176.079 3275650.631 4773942.912 1454117.635 608727.0048 0 2422855.807 0 3556512.302 0 0 0 0 0 0 0 0 0 0 1720676.828 1100766.498 1046095.516 1295772.15 1617257.527 808391.3536 7348748.788 14671264.94 1887817.65 1202184.74 1243048.17 1182969.592 0 9630764.598 11335454.29 1667063.193 1566158.681 0 0 1930440.786 1487626.13 2225671.43 1629001.778 1180140.168 3806008.556 2991273.779 1446806.288 3103697.557 1223281.698 1778112.136 1817720.646 2464109.74 1274771.599 1289270.47 855939.6666 0 0 0 0 0 0 - - - - - 687.977 25.4 4 688.0458_23.6 0 0 0 0 0 0 0 0 314718.6155 174816.3882 0 0 0 166952.4461 691260.7056 0 566369.2418 0 371067.2459 0 0 157273.5567 0 0 0 0 180035.4606 219485.3908 0 0 1284394.632 0 0 0 0 0 383990.1815 280214.2134 0 23060.51969 0 0 0 74092.0397 0 0 0 0 0 0 0 0 0 0 76041.53453 231315.7063 0 206489.2037 79012.93921 363996.8879 603818.0925 21763.95128 0 0 550838.9049 490092.9577 421834.7161 0 248122.8734 0 251465.869 0 0 0 115653.2738 245513.2362 349834.118 503474.3856 91464.91759 98972.30026 0 0 323619.4863 315753.9255 437067.8643 235039.5495 413758.1401 80441.49552 351335.9723 49951.20726 141456.0763 420687.6394 0 0 0 0 0 0 0 0 0 0 106431.5271 144706.484 44063.04454 778472.0322 224076.4312 0 503653.6797 394449.5015 161091.3803 212999.1894 238403.3489 0 0 268075.7689 218982.0732 11026.67637 335354.1951 395688.3788 0 0 156104.4777 337630.8518 0 219392.162 117654.076 383941.1099 198977.5959 0 0 323886.7769 303659.4954 334665.1526 370409.2551 20127.38334 0 176837.643 0 1170919.502 0 0 0 0 0 0 0 0 0 0 0 108179.0775 0 111690.9857 222898.9086 137256.598 0 0 204764.0668 204756.9712 179385.3055 1037578.696 0 0 79728.75304 163426.7282 278921.65 0 0 502627.5051 252682.7899 0 357983.2719 0 0 325609.3548 0 123503.3632 0 0 432151.5681 587619.2459 376369.9382 0 173083.8497 0 0 0 0 0 0 C04426 UDP-N-acetyl-D-galactosamine 4-sulfate M+H Unique InChIKey=MVHRGUAARHOHCJ-JANKDUHBSA-N 688.0458 23.6 3 688.1151_60.9 0 0 0 0 0 0 197377.9748 0 0 332708.5519 538602.4118 0 483200.2601 143453.9288 996292.9404 275358.8584 0 0 0 0 331591.1688 939909.5094 0 924647.0671 0 0 0 542056.824 0 0 2305943.993 0 0 0 1392336.937 1249356.104 0 0 0 0 385136.4086 1501941.793 964568.3971 1276431.864 0 5563548.821 0 0 0 0 0 0 0 4204472.364 1100685.128 440187.4541 1985899.924 0 0 633862.5143 2678031.151 0 0 2565529.863 225346.8105 627141.1104 1058634.382 0 155157.4762 0 0 0 0 0 933727.7966 530553.3513 0 420994.8793 421553.4333 554264.221 1216322.964 716192.736 209899.887 822644.623 0 755624.0879 839741.5909 340457.4284 289008.7022 360563.3145 592421.5573 470262.4543 0 0 0 0 0 0 0 0 0 0 1468685.194 0 0 0 141756.5613 0 489534.1472 0 0 1323031.88 0 522183.8472 0 0 1116950.836 535158.5793 2314217.444 258139.7901 0 0 377114.3274 1326109.397 4184874.22 372672.0843 0 0 0 0 310163.5889 594878.6282 0 268180.0657 395284.95 795695.693 547983.3685 282370.3186 586786.6272 0 5054006.746 0 0 0 0 0 0 0 251308.3438 0 881940.4746 0 540047.4521 456447.4764 944579.8392 0 2924572.882 0 0 745148.8518 0 619671.1516 0 716236.5618 0 123038.7604 453278.7885 390008.6211 0 0 0 2826243.635 0 548087.8732 278829.2342 0 2658255.311 953404.9643 0 1748596.968 1206623.988 195948.1047 716248.0912 651732.215 720409.1887 1353894.868 264448.2929 0 0 0 0 - - - - - 688.1151 60.9 4 688.1394_23.6 0 0 0 0 0 0 85294.67128 171383.9188 0 0 0 488965.9395 0 195507.439 0 1643657.045 193544.4875 1095592.109 0 0 520331.0477 242871.8836 0 193521.1408 0 0 100771.5305 477818.133 863994.9623 0 0 0 0 0 0 0 305093.5088 343973.3459 688279.6754 98622.87383 518103.0429 0 0 129354.8753 0 0 0 0 0 0 0 0 0 0 597024.5127 0 0 0 614537.169 3502367.834 193790.0296 1171956.699 1205660.945 0 0 697889.4095 0 0 0 0 237587.5869 0 0 0 0 666591.9598 0 0 0 0 165185.8726 731203.7025 223121.7962 477350.9047 0 0 0 0 0 0 0 626697.3464 0 0 0 0 0 0 0 0 0 0 4393461.734 192409.848 0 0 0 1776043.647 244681.3388 285811.0117 0 0 0 292068.9984 907783.814 1676088.733 75968.3793 0 0 0 0 0 0 759852.1978 207119.3341 542865.9442 2807535.282 2587577.306 0 0 0 832169.3505 0 0 0 218668.2069 446411.316 0 0 0 0 0 0 0 0 0 0 0 0 0 203268.2926 0 509287.2232 470504.6334 355727.1031 433848.2119 0 0 744151.0167 0 379299.286 227179.5577 0 1680005.374 374530.17 310152.65 0 0 0 465691.0387 0 558362.6603 387462.3762 197052.3686 0 619216.6852 968520.3407 585805.468 0 716305.2908 1765972.133 355670.9881 270983.1282 0 0 0 0 0 0 0 0 - - - - - 688.1394 23.6 4 688.1888_23.5 0 0 0 0 0 0 0 0 0 0 316870.374 0 201133.0928 168252.8135 484840.9246 263191.2151 386534.834 371581.0139 0 0 0 0 0 0 0 0 478565.182 621137.2458 0 0 0 426348.7013 0 0 306592.0531 0 0 0 0 0 0 0 73179.07385 193144.0398 0 0 0 0 0 0 0 0 0 0 340781.4472 0 0 0 1071780.918 256656.6671 281243.5528 180630.8982 0 609632.605 0 748911.6936 157820.2453 769049.7043 251814.4777 0 0 0 0 387406.0468 0 550895.2923 979673.4892 0 0 896544.3683 777505.9629 0 234265.9181 340482.3808 0 0 141808.0863 277834.8284 264756.9946 0 80375.22761 0 0 0 0 0 0 0 0 0 0 0 0 281015.0869 828396.7181 0 184428.1875 1145289.662 242535.1559 297394.3103 438354.7156 0 344126.1435 559311.0414 0 0 255190.9407 264574.8928 125637.2118 226472.9276 0 150624.132 200564.0558 315687.3817 208610.0827 312677.9079 1530350.54 0 378067.8451 200479.5941 266451.9207 162463.1464 545972.3051 523326.8199 0 347399.8238 188690.069 246646.5901 246974.6708 255939.7459 272676.4796 0 0 0 0 0 0 0 0 0 0 0 256460.2333 88655.48275 0 156559.817 0 0 442506.0429 0 406260.6107 231339.7171 0 248266.3994 0 160172.196 279345.8522 0 507430.4013 175648.6482 0 665174.8996 363414.5336 0 358876.7278 0 0 182558.3889 0 0 0 163449.2558 708277.7953 415963.8884 667192.3977 0 78897.55914 0 0 0 0 C03184 Zinc protoporphyrin-9;Zinc protoporphyrin M+ACN+Na Unique NA 688.1888 23.5 4 688.3045_23.8 0 0 0 0 0 0 0 50061.82591 0 0 0 294591.2378 1054108.404 0 0 0 0 635381.125 0 0 0 0 0 0 0 0 0 688163.592 0 0 0 0 0 0 0 0 0 0 209911.648 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 404681.9949 0 0 122336.8893 0 0 0 0 0 0 0 407019.182 0 0 0 0 0 0 0 0 243039.8596 1569186.255 0 0 0 0 0 0 257033.0382 0 0 0 0 0 261372.6511 0 945307.7779 0 0 0 0 0 0 0 0 0 1813137.855 0 0 1343407.792 605154.3906 0 0 494595.8167 582879.3659 0 861387.0404 0 242717.0132 0 184823.3271 394847.4227 122907.7745 0 872208.3741 1521157.036 0 0 0 116798.7572 1315810.402 0 0 0 546123.0191 0 0 0 0 0 0 0 0 0 235708.4127 1100522.962 0 0 0 0 0 0 0 0 0 0 683694.4095 2281373.744 0 683893.3341 0 162977.134 0 0 0 0 0 0 0 0 0 195751.4412 330380.2164 0 0 296290.6085 162631.767 0 335884.0788 0 209068.3842 557661.716 0 2378659.296 0 1029253.506 709675.2305 0 0 0 0 0 0 0 0 0 0 - - - - - 688.3045 23.8 4 688.3307_23.1 0 0 0 0 0 0 0 0 0 0 0 3967995.37 0 306044.598 0 1527467.777 1115922.965 0 0 534268.5113 0 201184.742 0 876397.0181 0 0 0 438420.0666 0 0 0 0 0 0 0 0 0 116806.4433 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 549274.5732 0 0 1275125.435 1151905.504 0 1072906.091 0 0 0 0 114700.396 0 0 0 0 701672.969 0 0 0 1959818.979 0 0 567500.2722 169475.6831 1062835.726 228815.8231 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2295424.785 0 0 0 0 0 0 430367.9849 0 1062514.681 3012409.76 0 0 0 255812.8068 2334128.44 0 0 0 2641017.477 0 0 1940853.531 0 0 0 0 0 345052.3342 78192.53202 0 0 184658.0813 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2351078.306 1008546.137 0 0 587142.8315 243953.0655 5992039.008 0 201675.3342 0 0 307124.7844 0 583561.2856 0 0 0 0 0 716248.6464 284601.5488 226144.8686 0 405768.3701 0 169401.3348 0 850006.8715 0 0 291378.417 292862.9561 218816.7976 0 0 0 0 0 0 0 0 C09419 Dauricine M+ACN+Na Unique NA 688.3307 23.1 4 688.4801_26.9 0 0 3579042.72 3284958.961 0 0 947954.7084 1520209.791 0 1005785.06 1857707.911 0 4121283.546 1567712.243 3189668.988 0 0 1358353.758 2545587.407 0 0 0 0 0 0 0 1797875.567 5080410.184 0 43204943.97 0 1875853.203 0 1796421.46 3821475.454 37957304.21 0 1548551.632 1421312.397 2260032.458 1714942.762 0 1467768.832 1193328.293 0 0 0 0 0 6512827.137 0 0 0 0 11054997.17 0 0 5809416.816 7014418.139 3763997.741 0 0 0 0 0 0 6281141.468 0 6468732.661 0 17644094.4 0 0 0 2216254.074 6400773.805 12099713.45 0 6889099.241 0 4159025.199 3261879.64 0 5216391.863 0 8234729.492 7309089.32 3854418.695 0 0 7346840.136 0 0 0 10056336 8125720.833 0 952617.203 0 0 0 0 2116880.586 7676093.514 0 1845060.961 8516518.656 20918389.66 23108955.09 6701964.068 0 7156717.898 8760798.514 10224808.07 8240724.507 0 12748585.46 20714983.87 7138162.641 0 0 0 1461596.977 0 982889.9097 0 0 0 5445147.5 1813132.001 1932669.029 3701117.074 4429814.195 10593473.08 3236286.892 1620746.479 0 3350919.42 0 7250713.94 0 0 0 0 0 2575765.827 3850160.755 1346015.77 0 0 4084842.548 2128275.229 1502880.85 0 2533328.152 0 37009224.35 50897695.07 3163456.294 0 4746501.228 2313277.935 0 0 3552390.986 3154792.591 3624437.957 0 0 2569818.467 1985695.089 2947543.852 2666146.825 3185994.549 3694281.416 5051658.09 3043985.34 5070334.086 3872425.214 3286294.119 2490201.872 3563402.163 2189089.309 1892094.129 805272.0775 0 581719.8731 0 0 2033235.15 0 - - - - - 688.4801 26.9 4 688.5185_26.2 0 0 0 0 0 0 2756199.92 6391138.506 11928190.02 3542465.126 3920754.771 4323587.893 7271588.688 4959311.637 4601334.854 4454619.414 7461371.132 4089869.29 6112334.712 4202781.877 3782607.677 3797431.689 1561757.451 5363448.943 0 0 5327564.945 7618093.071 5153532.362 0 5912156.395 3665482.675 2137756.684 5331066.041 4826280.13 0 4281912.199 3764901.989 3305487.407 4811590.982 4107378.053 4527022.94 4424603.199 4472925.426 0 0 0 0 0 0 0 0 0 0 6511001.708 3468639.13 0 3594294.488 7576806.25 3640922.558 4086573.564 4930672.445 7822465.319 5297835.206 3582234.078 6213292.865 4615499.299 4029768.966 5382284.197 2615947.607 9003889.192 4796039.358 0 0 6821808.283 5814897.232 5197377.568 4264341.624 4292506.063 3169680.83 4746726.359 3901823.661 5910379.204 3958980.894 4883721.423 4484617.75 3867664.835 3544048.65 3894807.386 3115003.515 3093021.06 9453984.339 0 0 0 0 0 0 0 0 0 0 5583670.372 5319475.733 2946142.327 2434534.218 5048702.802 12008511.56 9357772.546 5009315.658 4790332.624 2239336.096 5516294.075 7491387.266 5288681.916 3779160.489 4379734.059 7032274.696 4307494.004 5545712.064 0 0 4216471.515 5733223.522 4697525.38 3378783.043 3623506.473 3478115.227 7108108.355 3612549.078 4790392.862 5898279.77 6401862.162 6827145.972 3254247.094 3163826.637 4396686.991 3644290.862 4979684.943 4914665.142 0 0 0 0 0 0 0 0 0 0 5274117.011 4609384.15 2636779.236 2740916.611 4998359.183 2194190.225 0 0 7041699.296 3709438.218 5026645.874 4449235.031 0 3374515.766 6334927.416 4701345.794 5542839.326 0 0 4449288.878 3494662.982 12785061.91 5033623.784 4105121.299 6966924.303 6188262.953 4982682.757 9629008.629 4315899.631 5348220.165 4346671.434 6052776.483 3457231.97 3540786.875 2166290.169 0 0 0 4916252.204 0 0 - - - - - 688.5185 26.2 4 688.5321_55.9 0 5344436.518 3846534.26 3122617.786 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 875109.1415 0 0 0 0 0 0 0 0 1112723.177 0 0 0 0 586156.5635 0 0 0 0 0 0 0 3227253.581 4252790.693 7327869.536 6384421.781 4352900.819 3292225.343 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 783967.3245 0 0 0 0 0 0 518764.0771 0 1000187.105 0 975942.5022 0 0 0 0 0 0 3207568.366 4516024.025 4633017.093 6462815.33 2999681.21 3402553.841 0 0 0 0 0 0 0 0 0 0 1242080.65 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4093653.132 4972594.531 5919364.395 3598022.607 3573392.832 3246603.649 0 0 824456.5529 0 0 0 0 0 0 0 0 0 0 0 0 0 0 857428.7062 0 0 0 0 2291662.082 0 0 0 667475.6105 0 0 0 0 0 0 0 0 0 0 0 0 4697591.238 6731866.242 5478128.852 0 - - - - - 688.5321 55.9 4 688.5788_55.7 2751597.654 0 0 3509109.146 3104323.634 3431846.063 3851307.718 3657729.534 3313566.044 3098461.051 3384796.014 8498971.201 3293626.197 3098660.602 3923036.229 6660193.531 2686416.32 3562747.767 3164873.214 3641494.775 3559590.714 0 3593112.659 3630029.565 3449695.457 2958989.433 3463410.963 3321854.966 3286595.327 3205189.807 4094175.336 3414217.143 3294413.379 3717243.787 3401065.645 3844865.153 3598881.203 3426839.503 3584473.678 4262864.706 3586833.312 8614827.355 3400142.579 3082751.379 2983341.459 3210082.53 3690793.32 0 0 0 3328172.261 1605951.991 3764408.157 3529500.078 4424041.406 3177458.528 4143766.63 4120613.032 4660348.001 3503377.337 4219346.183 4984797.33 0 5126963.768 3219729.241 7732718.333 0 2537841.905 3069046.912 3087705.197 4897021.252 4449679.622 2675448.385 2776299.7 3344109.375 3024566.064 3137801.312 3663219.551 4028733.991 4138979.297 3884786.476 3522485.887 0 3678819.782 4147519.659 3113610.961 3373526.722 4102306.721 3550835.892 3560757.639 4022118.269 3883161.605 3109798.795 3519694.16 1295546.133 0 0 0 1764676.151 1477440.742 2728824.837 2819915.951 3255180.104 4068199.012 3617023.402 4029620.451 3749462.952 4062161.832 6264097.118 3195575.802 3817532.275 4554068.241 3585116.66 3295456.178 4129042.146 4870670.648 4304971.298 4477073.239 3431447.336 4298522.492 4618109.088 3394981.076 3193376.51 8339228.096 0 2864240.272 3579694.349 3359704.221 2836888.699 3617550.884 3661068.956 3818047.104 3371350.546 4005583.633 2873497.308 3345867.501 3560457.856 3631178.035 2881907.367 5709988.141 3680651.436 3244041.689 1864437.704 1424409.802 0 2341948.799 1216366.414 1346405.092 3879865.836 2915500.823 3297904.837 4519976.558 4039696.977 3612448.36 5237346.195 3455991.873 3733230.761 3601731.205 5587579.421 3435431.601 2563205.322 3549932.682 3195522.231 3058718.097 4828527.813 4184201.485 4613415.496 2797636.47 2539644.945 4432105.311 3797503.515 5746038.36 3666984.407 3138358.248 3477014.311 4293807.212 4779259.817 5884169.698 5900968.06 4542578.193 3502306.352 4313889.437 3423799.645 3446066.17 3723360.644 3316917.147 3275804.543 1243260.946 0 0 3205795.75 - - - - - 688.5788 55.7 4 688.6066_28.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1013671.567 0 0 605172.1469 0 0 0 0 1389699.829 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1952660.632 0 0 0 1553660.491 0 1248965.044 624282.857 0 0 0 0 0 0 0 687114.6284 0 2157307.253 1512991.575 0 0 0 0 0 0 0 0 0 0 0 0 2158019.881 0 0 0 0 0 0 0 0 786220.9826 0 0 0 0 0 0 0 0 0 0 0 1017530.948 0 0 0 0 0 0 0 0 0 1012976.739 1144685.155 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1077673.175 1203529.151 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 882458.649 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2284974.308 2000473.387 1350036.292 764541.3975 0 0 0 0 0 C11251 Cholesteryl palmitate M+ACN+Na Unique InChIKey=BBJQPKLGPMQWBU-JADYGXMDSA-N 688.6066 28.8 4 688.6855_58.7 536874.9684 0 1129858.297 0 0 0 1552794.746 1551117.835 1357688.798 1419164.049 2975467.058 2079565.015 2158354.515 1254071.31 5372853.486 2504718.034 1423859.06 0 0 1377419.51 1082336.688 1194081.558 0 5336293.775 0 0 702393.981 2109251.244 1251560.641 1592205.022 983232.7157 2768632.39 1421279.498 890849.5649 1485687.517 1439573.772 721426.8936 1145617.502 3275306.086 3851744.99 2091662.469 0 1272931.991 1179941.723 1802923.125 0 0 0 0 0 0 0 0 0 1628239.106 1089294.935 1253078.189 1610019.011 6029891.732 1573546.587 5728162.249 1932880.523 2379147.291 1492153.149 2552676.747 1201001.849 1245861.777 1111574.685 1959314.698 1728388.542 2468482.747 3061040.054 0 0 1567912.905 1431590.828 0 993844.6925 2457645.235 1226890.61 1144858.762 1687225.95 1202971.397 1528409.6 1293955.826 1384253.975 1475818.631 2968803.302 1363706.525 1509980.462 1673099.356 1154027.316 1463495.254 0 0 0 0 0 0 0 0 0 1909002.959 1274595.625 1199028.641 1380988.127 2227698.363 0 1499548.927 0 0 1827414.415 0 1464207.843 3014866.246 0 2678864.474 1602647.187 1270253.567 1765676.866 0 0 1557597.37 0 2147331.385 1101588.009 1648473.684 0 3701199.935 2243029.201 1135675.87 830330.2157 1164819.469 938231.8534 1206480.316 1609156.891 1552186.713 4662080.583 1896305.437 2079337.871 0 0 0 0 0 0 0 0 0 1039793.992 2123924.642 1254462.166 1931971.033 1775266.446 1442057.104 2167613.246 0 2788203.332 1484984.701 1690393.6 2353165.936 1487219.418 0 0 405465.5732 3120109.733 3027153.939 1124282.277 1171329.279 0 5546883.108 1627473.556 1053315.514 1467068.656 1095829.679 1788738.53 943576.035 1181137.656 1278671.385 1373657.729 1103700.535 525224.7685 1848563.217 1765094.641 1528786.333 1590402.871 0 0 0 0 0 C19416 Eosin;D C Red no 21 M+2Na-H Unique NA 688.6855 58.7 4 688.7137_58 0 0 0 0 1479039.129 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1078844.296 0 0 1824075.172 0 0 0 0 0 0 0 2007509.207 0 0 0 0 0 0 0 0 0 0 1077412.267 0 0 0 3761082.01 0 0 0 1011574.441 1152985.639 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3163401.245 0 1086712.306 995930.3559 0 0 0 0 0 0 0 0 0 0 2721457.139 0 0 0 0 0 0 0 1234836.483 1766903.724 0 0 0 0 0 0 1583556.302 1024752.995 0 976226.203 0 0 0 0 0 0 1567426.639 0 0 0 0 0 0 0 0 0 1823398.843 1414727.086 0 0 0 0 241528.0584 1863872.139 0 0 0 0 0 0 0 0 0 0 0 666232.3327 1741440.529 919353.8941 0 0 0 0 0 0 1414098.177 539036.4071 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 527155.2105 0 499920.3179 0 0 2850439.362 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 688.7137 58 4 688.8187_65.6 3606403.416 1362824.546 1258998.162 3657336.885 3419119.417 0 3762210.538 4092484.407 4316255.747 7036904.085 4086122.42 3008752.413 2817898.66 5148906.381 4486715.878 3772425.625 3590678.136 3705103.834 4830153.214 2759033.688 2455301.969 4193127.896 2854170.493 4363580.425 3420570.945 2711622.603 4041531.786 2563719.497 3441203.467 3771743.43 5724707.262 3854606.867 3724139.792 4427466.678 3675353.936 4765252.879 2909116.572 3366405.165 3252949.54 3534904.242 4198326.087 4768539.871 3960645.632 4296470.34 0 2619543.394 0 1059001.009 784607.7642 0 1504335.204 0 2078602.171 2190884.142 4116532.094 3487370.406 2631637.538 4121828.825 4721255.899 3050789.012 3378424.51 4147724.283 5131403.184 3618784.002 4320984.722 4733484.369 3855725.688 2466620.74 3138167.71 3727729.262 4299861.742 4209913.867 1408633.888 1953902.862 4851125.745 4493255.94 5630201.264 3628543.868 3995656.274 5357819.798 4130329.934 5177764.825 4256792.984 3968575.953 5056958.453 2139761.881 4346048.49 4405981.415 3915655.649 4376512.738 4345738.512 3543599.685 2095597.613 2429691.838 0 3449031.568 0 4750149.334 904419.3744 915950.1113 2046170.246 2177207.503 3161390.177 4648758.737 3944551.302 4128218.393 4129221.872 4306861.469 3915251.772 2756878.277 4216771.844 3294068.888 5242933.77 3885754.26 3764845.155 3743430.929 3098800.045 4403345.747 3397478.527 5282592.208 1686424.231 1412836.693 3257457.304 3631321.217 4063373.662 3786773.37 4716214.632 3701698.491 4552972.358 3534654.188 4728203.407 4068147.718 3793799.377 4448876.076 3695729.927 3311877.906 3906590.269 4816741.298 3317444.218 4416690.592 2645993.366 1765079.295 8366252.308 2361658.904 0 3767506.108 0 4508637.391 2752863.868 3105628.054 4316124.769 3452202.748 3409603.568 3389361.742 3212048.267 4576339.745 5080468.989 4291659.646 3442616.454 3867402.289 4500793.942 4295667.996 4114206.215 3502293.059 6156482.518 5742188.016 3906632.464 2405905.18 2378305.716 4080416.612 4184868.691 1847019.506 2803500.111 2870305.185 3998263.383 4108818.651 3872900.073 3238924.671 4049802.886 3891636.627 3316239.178 3536518.695 4177605.759 3199590.416 3792391.427 2600015.194 2614983.233 4484568.869 1926504.489 2341740.717 1463548.02 - - - - - 688.8187 65.6 4 688.8823_63.4 0 0 1400963.806 2567816.019 0 0 0 0 0 0 3517291.387 3249156.358 0 0 0 747387.666 0 0 3417732.514 652515.7868 2245104.842 0 0 1675418.775 0 2989935.052 0 2086345.897 0 0 0 0 1712543.155 0 0 0 0 0 0 0 0 0 2291950.896 0 0 2310773.011 1790158.94 1340267.498 0 0 0 0 0 0 0 0 0 1678876.609 0 2941710.034 0 960880.7772 0 0 878792.3329 0 0 0 0 1104289.194 0 0 0 0 0 1424498.671 0 470270.57 0 0 0 0 545504.864 0 0 0 0 0 0 0 0 0 0 0 0 2524022.511 0 0 0 1438413.558 0 0 4534507.498 0 0 0 0 0 0 0 0 1439039.739 0 0 0 0 0 806983.3164 0 0 0 0 0 0 1245250.718 1424766.141 1476514.777 0 0 0 0 1132798.719 0 0 0 1358636.855 0 0 0 0 0 0 0 1158548.876 0 0 996096.4842 912815.2542 0 0 2686315.985 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1346382.629 3595538.09 0 1363797.823 0 0 0 0 0 2128511.154 0 0 0 0 1635907.604 1308748.901 0 0 - - - - - 688.8823 63.4 4 688.9051_65.4 0 694290.0997 0 0 3577594.543 1937164.427 0 0 0 0 0 0 0 0 0 1495771.983 0 0 0 0 0 3016000.293 0 0 7881206.307 3127527.678 0 0 1306948.394 0 0 0 0 0 0 0 0 994588.2908 0 0 2628061.645 2433904.953 2861434.617 1938575.493 11376732.78 3720276.877 0 0 0 0 4934376.322 6669070.759 0 0 0 4900011.131 0 3630322.464 0 0 0 1087109.659 1350576.124 0 1341111.636 0 0 2734387.938 0 0 0 0 2107093.94 401275.7842 0 1347044.753 0 801713.4291 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6167855.7 0 0 0 3534347.348 0 1462704.205 0 2774815.557 0 0 0 0 1421908.732 0 0 0 0 0 0 0 0 0 707292.6522 0 1473301.279 0 0 0 0 0 0 0 1026381.696 0 1213620.073 0 0 0 727471.0012 0 1420184.839 0 1265672.967 0 1005411.305 0 0 4743073.556 4633829.792 0 1970968.665 0 0 0 0 0 0 2866874.456 0 908748.0407 0 0 0 0 0 0 0 0 0 0 0 0 0 1870994.813 0 458286.3641 7864422.036 0 0 0 916328.9079 0 3447713.737 0 0 0 4083986.454 0 0 0 0 2947813.926 2895311.915 2275355.54 0 0 0 0 - - - - - 688.9051 65.4 4 688.9426_59.8 3686663.997 0 0 0 6159328.792 6302922.6 3936526.147 3699843.988 4902204.142 3597299.168 3838351.96 3245843.542 5708426.408 5809476.781 4908138.022 4832764.096 4699623.831 4998117.081 4832195.091 3230067.315 2972101.904 5956578.103 4188797.259 5062437.904 6386322.894 6740566.685 4296595.762 3458309.201 4955623.423 6441751.094 5028616.309 5047960.452 5742724.332 5206218.277 9610302.197 0 3447357.981 4740453.372 5171525.369 5006197.274 5646417.42 6808140.265 4880455.488 4896612.637 9029638.773 6281783.421 0 0 0 0 0 0 4841057.359 5138123.432 4787166.618 2276395.792 4196999.325 2958958.08 5040419.512 948388.7804 3764616.85 5270753.065 6245505.555 5817482.951 5085467.239 3980386.49 10370268.77 4915896.013 2072325.95 3736540.268 6121659.362 8015240.766 4466750.442 4870181.52 11795952.67 4631755.58 7533848.919 3252923.117 5423228.957 4566880.84 3429687.627 3822682.784 5041010.207 4676585.634 5443106.378 4064984.675 4737341.087 6936035.125 8115101.25 9401788.927 6033443.684 5751388.786 7753920.689 8095388.345 0 0 0 0 0 0 2644033.838 3031686.056 1950589.136 5049066.441 6625374.283 5607687.585 3416328.241 5766848.938 11210165.95 0 14002876.03 0 8873782.987 4057787.868 3029311.105 5425856.817 5903716.412 3994403.773 5570573.23 1893041.645 2718542.765 3033088.862 4208281.453 5485404.01 4317975.374 4514448.038 2370967.849 8952222.412 12935397.47 4459533.033 6450703.396 5906981.97 7397347.126 5031113.624 4946267.113 4242187.097 2432974.403 6601496.721 8356207.27 9627371.778 7207526.164 7321067.896 0 0 0 0 0 0 3490598.689 3829737.268 8190541.013 4777108.444 3737787.639 3472518.781 3853926.135 7116793.266 9448374.399 9301096.286 4072464.902 2958503.697 9878729.922 6051776.636 10731716.97 5585185.819 3582862.546 6511462.142 3934702.707 3237746.451 3259472.839 9138645.9 6403826.281 5155363.764 1689943.95 2382112.852 5624349.798 11688339.64 6971327.354 5187861.697 15156924.07 4617229.128 4041006.694 7652502.391 6086477.758 3099943.18 4463755.029 5950777.554 5803160.311 0 0 0 0 - - - - - 688.9426 59.8 4 688.9743_26.6 0 0 0 0 0 0 1474306.439 2145229.766 4618435.747 3079811.497 3305393.838 4769372.482 6677759.964 4191829.91 4144165.823 3400462.566 3421467.169 3724323.333 5102880.112 4208676.083 2348557.27 4783524.689 0 5665252.441 0 0 2973104.061 5980877.301 2423704.589 0 7166233.036 3126364.747 0 3806031.222 4553812.152 0 2897548.225 2163766.479 2263485.28 3288873.058 0 2603873.541 2697588.178 2507891.621 0 0 0 0 0 0 0 0 0 0 5498682.283 3393841.08 0 2649827.204 4133164.276 2925901.958 3303802.722 3044736.879 4421251.338 3113026.838 2348399.984 3915245.22 5691270.593 3271075.853 3151309.148 2599188.597 8372949.611 3749041.344 0 0 3672769.102 4051688.056 4063629.837 1421762.516 3180613.405 1677806.951 0 0 5773135.407 4368914.035 5180428.773 2716082.884 0 2400385.124 2870112.15 2170337.463 2784756.533 4091485.275 0 0 0 0 0 0 0 0 0 0 3272652.209 0 2491041.109 1853975.526 3252842.293 7416031.559 8843544.003 5454062.51 4865309.105 2155460.885 4467161.998 3763275.67 4168368.911 1956331.91 2446329.706 3442766.756 4495148.772 3190470.172 0 0 2805401.551 4225940.774 4156017.792 3167585.937 0 3366745.322 6150892.693 3807778.519 2687217.74 2827233.538 5817619.87 4805766.688 3735643.357 2088195.445 3110482.368 3653568.007 4568589.772 3880663.482 0 0 0 0 0 0 0 0 0 0 3819807.22 3280918.432 2153997.121 2759213.107 2943301.849 2815258.978 0 0 3493061.522 3745736.292 3164513.393 3584918.037 0 2680652.852 4162540.015 4092990.933 3296591.532 0 0 4920969.352 3634473.578 5636501.504 3133101.166 2672016.651 3312544.138 8972971.712 3569237.546 7068018.632 3838996.984 4294706.847 4606669.944 3942260.975 3483727.114 3345716.421 0 0 0 0 0 0 0 - - - - - 688.9743 26.6 4 689.0833_23.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1067077.969 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1229793.138 0 0 0 0 700613.4703 0 0 3459095.574 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3931165.272 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 467228.0848 0 3561701.243 0 0 0 0 0 3222659.519 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 618790.541 329567.8401 0 0 0 0 0 476310.3169 0 0 0 0 393853.6533 0 0 0 0 0 708186.086 496707.7974 488629.5018 333534.7945 528001.4316 415939.7861 0 350172.3241 409954.4681 0 331805.9411 272532.4134 456277.8026 283038.8701 0 0 0 0 0 0 0 0 C10932 Carpropamid 2M+Na Unique NA 689.0833 23.7 4 689.1081_61 0 0 0 0 0 0 229010.2781 0 0 0 714820.7541 1087569.707 0 105626.9272 0 2089820.506 0 1687379.745 0 0 1276110.751 0 0 0 106430.0308 0 0 355367.104 0 0 0 357355.5935 143522.7438 1001270.961 0 0 286814.9143 0 0 246004.1813 0 0 997074.9627 0 0 0 0 0 224406.8721 0 0 0 0 0 4501026.786 0 0 0 0 779055.0497 1067886.402 0 1236469.912 0 0 2082651.728 1338664.943 44288.15312 364049.2392 0 0 670097.6841 0 0 548314.1606 1635651.302 0 1148303.419 0 0 511823.8918 0 84411.37837 0 0 2560079.47 0 0 160139.5496 0 3415318.731 376402.5676 0 0 0 0 0 0 0 0 0 1246748.367 0 0 0 0 2389103.18 0 0 6962217.97 0 112339.9973 0 0 0 0 0 0 0 5136937.38 0 0 72441.83751 0 0 2924756.784 0 0 0 0 0 0 0 0 90552.18153 956539.9064 0 0 90369.73539 0 0 1337921.697 0 0 0 0 0 0 0 0 1157252.893 0 277182.8424 468899.7354 0 308257.8203 0 0 1700342.678 205841.752 0 419161.062 0 0 0 121033.4373 310686.5397 97903.12822 923288.5428 0 0 764901.2065 310832.6698 906254.7397 428253.3674 0 0 2075364.866 0 1032910.702 277536.9371 179067.4389 697750.5886 232973.8593 0 588401.1354 1811720.777 0 0 0 3936499.107 C10836;C19152;C19594 343-Tri-O-methylellagic acid;Coenzyme F420-1;Aflatoxin-M1-89-epoxide 2M+H;M+2Na-H;2M+H Multiple NA;NA;NA 689.1081 61 4;4;4 689.1451_24.2 0 0 0 0 0 0 0 59823.99682 0 260443.9652 296351.8446 0 1071963.553 332324.3043 0 0 1038373.864 725611.8066 557996.6331 273523.7207 317784.0429 0 0 380629.2036 0 0 0 201951.8114 0 2160584.624 2236676.066 0 0 0 127311.8033 1543371.05 0 0 766178.0989 230310.5047 1494217.536 0 350021.4352 0 0 0 0 0 0 0 0 0 0 0 409639.5851 286110.5115 0 373899.0753 340029.1969 0 880503.7772 0 329002.902 0 0 327619.6842 0 715795.0266 198706.9764 0 392029.8883 517564.7872 0 0 285245.3461 312290.2862 295255.1962 332798.0381 502676.3338 2373943.168 814912.3165 466597.2644 234667.8307 406195.3919 527653.277 0 442188.2894 190037.4497 305261.0886 506428.1924 492284.5191 381895.0572 0 0 0 0 0 0 0 0 0 0 806198.7105 592181.2968 0 794987.0614 1004711.428 235536.8063 2007742.288 0 1367543.327 762992.9328 591604.6189 0 90246.15801 0 225152.9245 332826.1446 0 578735.5955 0 0 0 254684.905 0 0 1273913.027 0 552161.5038 941568.107 443666.0348 55489.12594 921495.6681 410055.9204 0 0 0 1220532.148 286664.3177 710326.6939 0 0 0 0 0 0 0 0 0 0 242306.7346 536113.7632 457061.5058 201280.8769 343526.787 435899.3457 565101.4519 1236960.779 410008.1193 315616.7537 310022.1854 308078.1905 0 297746.8792 2623685.994 304484.4239 377643.0046 0 0 435316.4822 210909.4301 390315.4005 280590.6494 0 209333.9121 682054.9107 470373.5721 313088.9183 0 372656.8419 520622.3792 236372.3021 199970.9693 0 0 0 0 0 0 0 0 C08241 Sodium 2-O-L-rhamnopyranosyl-4-deoxy-alpha-L-threo-hex-4-eno-pyranosiduronate;Lepidimoide 2M+H Unique NA 689.1451 24.2 4 689.2825_24 0 0 0 0 0 0 286704.935 25791.42431 613154.0742 402530.9985 873540.7783 168537.5795 469067.9196 331079.3341 668365.1834 137818.2104 275816.1162 52165.85713 596680.5125 232671.3561 0 846408.4388 1131777.044 728089.4173 0 0 330768.5881 493539.1128 293916.0635 0 346579.7758 0 0 822606.6099 421024.0913 0 211682.5515 141791.6072 670233.4722 207635.4399 157811.018 287384.2549 315255.6488 907774.9451 0 0 0 0 0 0 0 0 0 0 323258.3794 278554.1978 0 354897.4955 345502.7601 254891.6531 335720.0272 230796.2217 439210.3845 305074.3721 293188.5828 380926.054 454376.2199 220002.6979 436085.2245 212498.3666 298855.1015 504001.3732 0 0 263500.2847 313343.0247 324292.638 350547.2073 219493.3912 209404.978 520192.8022 417634.8902 519010.036 582309.2085 397367.5632 409198.5949 311672.8548 251028.8889 276848.1647 271535.2242 313021.6993 337536.8995 0 0 0 0 0 0 0 0 0 0 274420.974 557979.3076 598387.4198 110502.1359 564446.3555 463751.6858 790151.7661 114522.5676 105257.6849 206687.6909 246149.3798 123104.0409 811870.0638 746020.9134 343797.7829 507770.1485 328854.1827 164326.6248 0 0 683006.7648 243710.2326 939659.9673 58174.63894 478600.6792 253237.9514 57862.3655 306978.6813 266741.8215 240981.5744 541381.5119 630696.6954 165123.3133 122788.2108 391392.2744 667088.2883 423623.8373 574452.0873 0 0 0 0 0 0 0 0 0 0 159030.927 0 129999.5125 109345.8457 403101.6444 130140.3032 0 0 341393.2253 517615.4593 1012395.573 189107.7474 0 166573.7531 814207.6524 183966.7824 673517.5273 0 0 715475.4916 649999.6353 473918.4259 267923.8724 474271.1042 233537.9681 843661.9066 424020.5215 776942.0874 167364.4729 348648.3894 190863.1874 966382.7429 210908.0865 587241.8344 0 0 0 0 0 0 0 - - - - - 689.2825 24 4 689.3166_23.2 0 0 0 0 0 0 598064.015 54542.24907 0 0 0 88519.716 113791.679 40565.07513 99446.76048 60894.98602 97398.34141 132472.3919 100727.7705 155457.2011 511268.1034 30511.61787 475685.5502 111463.6277 98235.13201 128852.3582 234246.7446 50038.32062 416929.7713 1200477.885 44802.67142 102066.1922 145240.9299 30312.11812 46497.2001 1921599.424 34112.14497 38103.02658 1077382.329 33555.31901 54078.52299 1581087.16 29261.64112 77972.2752 0 0 0 0 0 0 0 0 1843328.428 181135.2582 0 0 668467.9689 297741.7781 0 899.2902671 23569.66525 0 0 217419.6352 1155950.356 62088.86882 12891.48298 0 43789.37911 3395761.258 252641.7307 66750.427 0 496647.2044 0 574660.1517 603398.0596 168720.3112 172979.9947 814643.1254 0 1336069.023 0 0 0 66596.52754 180119.1933 0 734171.3059 495630.905 0 151990.0798 2674402.374 0 0 0 0 1790649.741 0 0 0 2848286.285 46319.87303 2365838.152 0 331713.2384 156115.3103 881181.4285 169385.7962 280167.5802 210702.2646 0 552764.1085 0 0 1484119.521 0 198308.0291 62698.72529 125335.3612 263643.9216 688595.9551 0 0 0 0 0 0 0 0 0 0 74412.67795 0 0 0 0 2224389.95 0 0 0 0 0 0 0 0 0 0 0 178190.4321 54097.73933 501234.0137 103806.8732 25857.31686 57430.72448 13311.49376 2169542.126 3445595.301 280770.3948 1157214.631 116418.246 139086.4685 1355186.341 99078.20653 101851.8664 42749.99185 263281.3135 802554.3405 181821.9793 13117.23708 25898.70406 123211.0095 85689.3286 189385.0709 47616.21716 1927533.959 301319.9755 419533.294 416483.0815 134881.7206 110017.3451 197147.6823 37356.73766 37549.08047 188983.8783 639657.4422 0 0 0 0 0 C02166;C08868;C11126;C18471 Leukotriene C4;LTC4;Hellebrin;Hellebrigenin 3-O-glucosylrhamnoside;Tebufenpyrad;1H-Pyrazole-5-carboxamide 4-chloro-N-((4-(11-dimethylethyl)phenyl)methyl)-3-ethyl-1-methyl-;Ipconazole M+ACN+Na;M+H-2H2O;2M+Na;2M+Na Multiple InChIKey=GWNVDXQDILPJIG-NXOLIXFESA-N;NA;NA;NA 689.3166 23.2 4;4;4;4 689.4767_26.5 0 4017126.069 0 0 0 0 769242.8316 2017207.534 0 1299986.704 1836845.606 2974243.075 3456391.001 3294528.078 1984518.947 2510790.371 1873491.72 2527081.645 2799120.25 2274793.662 1826717.24 2261819.86 602745.1703 3774330.216 0 0 1676883.165 4274819.704 1118723.295 50722192.66 3919579.341 2032034.82 966929.4031 3012966.207 2824981.788 36988893.88 3659871.546 2277839.721 1605023.496 2779088.228 3190561.274 2183523.813 2112193.458 2000324.085 0 0 0 0 0 0 0 0 0 0 10219907.98 0 0 3490851.418 5061828.763 2419907.084 7149177.93 4521068.428 6794376.8 0 0 5061739.924 2073309.24 2043063.39 5877122.103 2995058.579 20995951.82 5628343.318 0 0 4504460.84 6820368.928 8015612.31 4133506.858 3362550.107 9960131.255 3764851.391 6434572.841 13377197.15 5752481.251 8188992.542 4157603.256 5377554.367 2530419.553 4567710.309 3967977.567 2619115.319 7883992.342 0 0 0 0 0 0 0 0 0 0 4838667.8 2824548.336 984959.4109 1213302.201 11800173.18 12792152.39 16929423.39 7919859.057 8699475.812 3018308.963 7741322.106 6827099.542 5868577.81 5674228.065 8393877.601 9021723.116 2004861.975 6097046.937 0 0 5448472.449 5364939.287 4613475.897 3484346.269 2634072.485 8202498.162 7863316.817 4977170.162 2530027.32 3422048.117 8834804.629 13093707.8 2844842.68 1414321.059 0 2959772.101 2481854.944 6028680.462 0 0 0 0 0 0 0 0 0 0 3450226.77 2577613.343 1976947.802 2180443.792 2944493.251 1708108.307 33685708.89 51960134.66 3399831.993 2534792.34 2688256.037 2180121.314 0 2372196.632 3183266.171 3185205.077 3869504.412 0 0 3398900.122 3096285.359 4255546.068 2745322.217 2832388.296 2652389.515 3974392.42 2896181.646 5000324.268 2400049.509 3421980.091 3227611.061 3519400.806 3068715.256 2944040.449 1637278.644 0 0 0 0 0 1244116.117 C07119;C08158;C11610;C11804;C14643;C14934;C14954;C14964;C15001;C15064;C15273 Medroxyprogesterone;Testosterone propionate;Pepsinostreptin;N-Isobutyrylpepstatin;Isobutyryl-Val-Val-Sta-Ala-Sta;Lamtidine;Medrysone;11beta-Hydroxy-6alpha-methylpregn-4-ene-320-dione;16-Propyl-3-methoxy-estra-135(10)-triene-16beta17beta-diol;17-Methylandrosta-46-diene-3beta17beta-diol 3-acetate;11alpha-Hydroxy-12alpha-methyl-pregn-4-ene-320-dione;3beta-(Acetyloxy)-5alpha-androst-16-ene-16-carboxaldehyde;17beta-(Hydroxymethyl)androst-4-en-3-one acetate;17beta-Hydroxy-5alpha-androst-1-en-3-one propionate 2M+H;2M+H;M+NH4;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H Multiple InChIKey=FRQMUZJSZHZSGN-HBNHAYAOSA-N;InChIKey=PDMMFKSKQVNJMI-BLQWBTBKSA-N;NA;NA;InChIKey=GZENKSODFLBBHQ-ILSZZQPISA-N;NA;NA;NA;NA;NA;NA 689.4767 26.5 4;4;4;4;4;4;4;4;4;4;4 689.5208_26.4 0 0 0 0 0 0 0 1002882.494 0 910091.69 0 1179917.235 0 1369017.195 1381664.08 0 1092416.095 0 3177278.496 1063106.24 1129675.07 1193701.567 0 1531170.806 0 0 0 3476458.2 737941.2917 0 1868521.606 999306.2386 0 0 1420376.045 0 1157696.724 1026801.5 977655.4019 1266641.067 0 1279583.901 993155.3363 0 0 0 0 0 0 0 0 0 0 0 2608659.35 966078.3131 0 842355.636 1288224.351 1065987.321 1265076.214 796346.2598 1708243.698 0 0 0 1638634.822 1433333.207 1548333.075 497000.4259 3968831.066 1689340.927 0 0 0 0 1859019.621 1468971.478 1107499.884 0 1292020.182 967046.0928 2129612.747 1114580.977 1661553.441 0 1048168.186 1215366.761 875851.1227 579730.6123 0 1352807.936 0 0 0 0 0 0 0 0 0 0 1964400.688 1332593.534 0 1126633.402 0 2392346.549 4087138.474 1236712.262 777098.8019 0 1402274.556 1464151.039 0 980380.4525 0 1226569.489 1363584.66 1046771.919 0 0 1218112.462 0 0 1014080.747 0 1024850.087 0 0 1166242.89 1079544.13 2054193.854 2467090.913 852105.9488 726735.6155 0 920102.7158 1388771.318 1404774.571 0 0 0 0 0 0 0 0 0 0 0 1263550.4 469694.5208 833557.7518 1426087.966 1519365.046 0 0 1283988.955 822788.1953 1558132.971 839048.436 0 0 2672362.046 1377488.653 0 0 0 1529211.708 940657.2174 1833491.087 908300.2779 1119862.655 0 1684138.597 936031.504 2435424.887 1975504.653 1601184.973 0 2652623.767 0 952777.1831 663327.5212 0 0 0 0 0 0 C08712 Staphidine M+2ACN+H Unique NA 689.5208 26.4 4 689.5571_36.7 1730878.562 3068227.112 8347455.424 2726904.54 213301.9671 12688.48367 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 597414.6017 28713.96715 629511.9359 0 0 0 0 0 0 51103.8759 0 0 0 0 0 0 302472.0391 0 0 0 0 0 0 2744742.124 4289739.083 2901032.819 7000740.941 4144781.382 4008306.823 480173.2417 604137.097 0 0 133345.5258 0 0 0 0 0 1822514.435 0 0 0 0 0 0 0 0 0 297194.2672 843291.7071 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4095669.544 2168053.842 0 3472077.98 3308490.506 2973534.131 3604950.096 2779094.513 2874457.838 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 522722.4934 0 2608369.66 5423834.474 3778871.808 2581475.831 2057058.242 2090545.059 640521.3978 515166.9827 0 0 948404.6473 0 0 0 0 0 0 0 0 0 0 0 0 0 0 812864.4458 774027.0676 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 797256.1743 1017821.87 2297967.858 2281880.98 7124273.724 5403664.607 C19658 Cardanolide 2M+H Unique NA 689.5571 36.7 4 689.622_23.2 0 0 0 0 0 0 83783.51959 0 0 0 83442.53015 124920.8047 182002.2441 262382.5358 545694.0485 0 0 302295.2051 80445.9526 953453.7877 0 0 0 466190.5005 0 0 0 294108.6813 625851.4413 0 466859.5595 173740.7364 0 121104.9589 154644.6032 0 89638.54014 2006935.477 0 107552.4398 143610.5036 0 559521.75 0 0 0 0 0 0 0 0 0 0 0 1091878.698 0 0 0 1266073.817 0 0 0 0 0 0 629535.1905 0 0 0 0 0 426894.5443 0 0 0 0 177317.9954 0 536157.3185 0 58689.86481 0 243126.026 0 462646.0698 0 0 1109984.091 0 0 29872.27235 1186546.134 0 0 0 0 0 0 0 0 0 0 851484.1416 169831.8871 209279.0641 1573216.161 0 0 0 211103.5477 212770.8239 194876.1033 0 370262.6541 0 1967793.78 39547.59829 0 246881.7152 458007.81 0 0 0 296089.535 0 0 351403.6023 0 0 0 0 276236.2973 186106.5147 154233.2725 1199836.499 0 0 81822.00463 696317.8547 893816.7961 0 0 0 0 0 0 0 0 0 0 166098.3358 0 557585.0766 0 670388.5633 54473.78717 0 0 0 0 8997.908778 13315.94411 0 164183.7936 141905.2345 744274.4871 0 0 0 274546.4224 130540.3911 0 1292747.956 314930.1504 48019.31348 0 0 0 0 839497.9745 0 564088.3766 61665.69886 0 0 0 0 0 0 0 0 C14979 3beta-Cyclopentyl-5alpha-androstan-17beta-ol 2M+H Unique NA 689.622 23.2 4 689.6466_24 0 0 0 0 0 0 244709.7823 319742.2936 929950.9509 853907.6902 301430.4124 232612.601 497522.5234 423118.4755 468276.561 673686.8963 473037.1508 340049.0964 649037.7635 386224.9113 246640.0051 279592.8544 0 496911.5099 0 0 749628.411 708038.4188 228922.4929 0 516219.6439 451564.429 0 330407.9155 294125.0963 0 286638.8387 340574.2029 416237.0568 386078.8694 369552.5113 146219.5608 323580.4571 208250.3169 0 0 0 0 0 0 0 0 0 0 499423.7186 481167.6522 0 543133.487 582562.7376 508157.3895 663223.4396 392865.8606 850211.6641 186119.7356 224010.3916 712992.6604 500868.0851 211066.9322 325572.9937 259069.7821 1227289.034 393376.3213 0 0 299870.8086 423925.3238 468876.112 318320.9152 398245.4743 299477.1443 333840.4097 438300.8187 441106.9566 434408.1486 546605.7366 424766.1648 785843.3602 74175.51674 336427.1473 362846.8624 347005.8288 512336.4666 0 0 0 0 0 0 0 0 0 0 169707.9914 331704.4797 260576.7753 302333.4238 477671.1033 629978.502 791204.9524 391628.4647 707102.872 302770.3136 411833.8376 730430.2849 850666.21 572388.9025 410856.7076 747703.0934 432770.1006 316827.9103 0 0 642851.8766 289089.7106 439992.8765 482240.4388 451894.6018 452577.34 413328.8935 478668.1987 247699.0944 328777.0044 629749.0957 606700.024 329312.5468 357086.7625 102522.8656 273488.5148 426891.6615 590340.5345 0 0 0 0 0 0 0 0 0 0 254897.3122 216567.972 381097.066 285361.5699 344559.6034 384247.5428 0 0 466606.6684 422685.3487 315853.6018 323794.1133 0 619130.2703 518936.5687 258333.7177 494451.9606 0 0 291990.5521 303856.8806 960532.2112 801625.5023 391414.7608 410831.8842 538979.3436 467231.1505 1025973.311 373568.6366 380504.4512 450422.1752 554536.4312 464695.2154 339738.2862 175446.0043 0 0 0 0 0 0 - - - - - 689.6466 24 4 689.6816_24.1 0 0 0 0 0 0 97497.84259 114872.5305 564350.4072 2193744.919 309074.0903 628849.507 550252.0275 302394.1883 340829.2611 363461.7633 375577.6394 452240.497 585627.058 322776.6476 425199.6826 545506.9469 0 390769.1194 0 0 395653.855 555231.1301 537187.4944 0 775391.5765 365984.732 0 467904.6097 371324.3442 0 356937.876 460856.0183 376556.2225 529405.1153 339977.7642 180676.8067 176427.3021 600399.1738 0 0 0 0 0 0 0 0 0 0 534893.2298 375576.3254 0 264479.4339 794106.3719 873472.0998 547998.7687 377675.5305 726342.2542 190383.6139 313386.1608 439627.0868 610798.2675 287488.0854 373881.1868 287635.3806 488969.2302 437103.9104 0 0 336171.8791 446301.7728 1129066.806 272311.4569 312328.2232 231315.5012 432557.4158 233136.413 417644.5253 422317.6639 396440.2397 389616.89 531057.5837 226820.3858 367764.7047 403722.6427 372958.1038 463041.1733 0 0 0 0 0 0 0 0 0 0 232806.0871 658785.4047 206632.5483 248261.4339 580626.893 612974.894 726794.3852 637463.1571 490156.3235 416232.9697 215021.8074 202300.4252 803042.3791 644787.5663 391751.7771 769208.5881 844020.2847 150217.4769 0 0 491569.8946 600986.0538 432090.3182 211113.1495 233708.0656 168205.03 981406.8693 364444.4523 431321.6669 179190.3813 637228.8245 945833.2596 296518.0438 358019.749 118592.6747 387528.2347 379296.2917 323230.194 0 0 0 0 0 0 0 0 0 0 284759.8856 225631.694 209986.6039 154410.1629 341949.8677 162400.8905 0 0 430552.6896 558926.8992 307302.9907 650351.2052 0 171449.7143 801774.0161 458191.8535 325555.2271 0 0 447057.6606 431648.7216 1763265.002 0 459898.6539 370030.0368 597949.3686 756266.4009 1068928.575 420450.986 451494.8989 328422.5504 656740.8789 275176.6396 311550.2333 71940.63112 0 0 0 0 0 0 - - - - - 689.6816 24.1 4 689.7325_23.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345754.7225 0 0 858399.7406 0 0 143912.0063 0 0 685569.4067 0 0 0 0 0 0 0 522712.456 0 975747.2517 0 0 0 0 1973452.155 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232816.7899 0 0 0 0 233151.6128 0 0 428835.2341 0 298172.4613 0 424007.516 261699.0483 0 0 384474.7684 0 0 0 377284.3448 0 0 509975.4596 225500.291 497334.0605 630645.562 268567.7389 413055.5025 427607.8948 0 0 0 0 0 559537.9651 0 0 0 0 0 0 0 0 0 0 0 558764.0743 0 0 0 0 1576255.415 0 0 0 0 2542043.698 0 1663666.841 0 0 0 0 638120.2979 0 0 0 1482785.391 307138.3243 0 0 0 233919.3758 135132.6652 0 469832.7077 1152961.489 1026330.441 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1219746.956 127847.7311 27474.14935 0 0 717870.28 697386.5366 377206.1908 0 0 0 0 407362.0758 335305.9975 330641.9782 0 0 0 552962.1791 368768.7286 0 585954.1735 598400.0817 272652.964 0 0 0 0 856377.6744 0 0 422353.0793 0 0 0 0 0 0 0 0 - - - - - 689.7325 23.6 4 689.7638_23.3 0 0 0 0 0 0 0 0 310383.69 0 0 0 0 447760.3415 0 266062.4327 0 108711.0328 597668.4215 209191.2814 0 0 0 0 0 0 0 366893.3358 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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24.5 4 690.1774_77.2 0 0 0 0 0 0 0 0 0 0 0 198892.2464 437112.9506 0 0 15797.56865 0 0 1644601.384 0 0 0 0 1530394.773 0 0 0 0 489948.155 0 145154.8192 315550.6403 0 0 0 0 260298.2188 1313503.051 0 382971.3154 0 318449.3455 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1548471.788 0 0 0 0 0 558631.153 0 0 624051.0468 700187.2791 498988.1028 0 487627.2192 0 0 480116.9593 1121022.589 398151.218 0 250807.806 362675.9621 267459.8922 395628.7295 0 2996000.158 0 457709.9733 341171.8539 325441.2599 265909.4425 414876.4 0 654699.554 0 699018.8046 0 0 0 0 0 0 0 0 0 3282872.22 553375.0131 1775856.026 2470725.267 0 0 982230.0498 0 0 269467.8203 759341.6229 266037.1815 0 521885.3972 184510.3745 0 836350.5786 0 0 156024.8919 457601.4634 639765.442 262474.7308 157187.6608 172567.5147 606955.5892 196010.017 183004.1887 317372.0131 765091.2088 360979.8457 524107.6038 161966.3111 200309.9079 296912.9308 2082359.536 322965.0724 0 512909.0101 0 0 0 0 0 0 0 0 0 0 0 0 549997.3458 117369.349 0 0 0 341643.871 1368030.398 155811.0918 762185.8545 440087.2385 1337434.484 295776.1293 4297527.948 0 0 262408.5549 1636166.09 2225602.036 0 327844.8732 325388.917 817488.3198 1278640.091 163695.6741 690465.9835 327919.2487 329973.5774 323822.7263 236077.291 1491298.339 587953.495 400814.252 286324.1819 0 0 0 0 - - - - - 690.1774 77.2 4 690.1901_23.4 0 0 0 0 0 0 0 124469.6935 0 70895.92063 0 0 108089.5736 0 0 298934.7769 0 0 90741.91617 0 0 0 0 105490.7691 0 0 0 0 0 0 639469.1331 283652.5597 0 0 0 0 0 0 106905.658 0 0 0 133154.575 0 0 0 0 0 0 0 0 0 0 0 0 1043676.521 0 0 0 0 0 0 715557.8245 0 111939.1005 285970.6379 0 0 58780.61804 0 0 0 0 0 0 0 498434.7481 0 298383.0619 0 0 0 0 0 87354.62525 0 271513.8146 0 0 90900.32893 0 0 0 0 0 0 0 0 0 0 0 0 0 115755.1983 173037.2899 0 0 245521.9446 0 364805.0375 180618.1609 0 0 110695.4332 0 0 0 0 0 169897.8816 0 0 0 148050.3374 0 0 284493.9053 0 106211.2445 0 0 0 0 171874.2992 0 286867.7835 1427632.458 246533.0812 188262.7127 0 0 0 0 0 0 0 0 0 0 0 0 186474.1454 0 0 0 201419.4648 0 0 0 0 0 0 0 0 547286.8654 0 0 0 0 0 0 346075.779 136393.6712 0 0 0 0 292563.6329 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 690.1901 23.4 4 690.2271_24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149451.2627 0 0 0 0 0 0 0 0 0 0 210519.5419 0 0 2002072.54 1736986.212 0 0 0 489794.895 2310913.079 0 0 305380.2803 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 679500.7243 0 0 0 0 0 95318.81707 822242.4999 0 0 370670.042 0 0 306830.5565 0 0 0 133771.2217 0 0 3178734.991 919081.8074 0 0 0 263155.9094 822096.3779 41590.30331 0 0 119599.3056 0 0 0 0 0 0 0 0 0 0 0 0 0 0 422223.4009 310191.0701 686999.2973 0 0 355347.8971 344878.3286 1597396.687 3487529.931 233522.0628 223498.1892 1778370.047 0 0 0 0 434456.0185 0 0 0 0 0 0 376290.4405 0 383943.6155 284272.5009 0 312516.4895 527457.4674 395712.0861 318458.8497 552697.7005 0 730616.7741 285556.925 305339.5266 0 0 0 0 0 0 0 0 0 0 155155.5577 0 0 0 0 0 1655117.895 3318696.687 0 0 413187.2744 0 0 0 0 59154.57855 0 0 0 165438.4645 0 0 276520.031 785381.6533 0 0 0 0 0 645455.5681 130388.4572 0 0 153918.1712 0 0 0 0 0 0 0 C19512 Prednimustine M+2Na-H Unique NA 690.2271 24 4 690.2799_23.6 0 0 0 0 0 0 0 267192.4081 221014.6519 442122.5189 151455.8313 0 0 325054.529 0 325687.4706 0 0 404415.8499 0 0 0 0 0 0 0 219965.4027 0 0 0 0 0 0 0 0 0 0 0 94367.73408 148240.2411 487213.2499 118637.6921 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217511.7409 109935.3774 762028.1672 158841.5986 373437.728 463835.879 424059.1385 163294.9359 106294.1685 378468.2723 0 1087945.056 304924.4292 0 0 167316.7256 203852.6119 0 0 209569.1206 439153.9744 275901.4259 157860.9732 339819.7663 249169.9835 180556.422 310837.8428 594504.5647 1151064.776 153003.5213 122257.9482 666403.4024 58438.89588 0 0 0 0 0 0 0 0 0 0 0 267680.133 294422.5967 0 633249.322 516558.2357 569617.5307 0 767479.9467 0 266054.2749 0 216702.4237 286934.6209 0 0 221435.9709 250452.0563 0 0 249001.2759 277237.2742 150778.1414 0 618873.3639 692783.6261 206828.3274 455941.2205 94434.88533 348324.0799 336839.1731 752789.8996 1420928.008 0 185331.0295 311227.9074 506919.6464 549050.0794 0 0 0 0 0 0 0 0 0 0 302818.2641 222815.5294 199574.852 1162927.202 153077.6024 0 0 0 122394.7063 384747.8258 152084.6323 568806.4504 0 187852.3132 137167.0914 237957.7003 329874.7632 0 0 177182.2518 92761.26633 203425.0909 521784.5384 0 164489.9941 324431.6211 200737.1486 258883.2426 160582.2184 202355.9304 153271.8878 248848.9764 110473.1531 0 0 0 0 0 0 0 0 C06091 Aconitine M+2Na-H Unique NA 690.2799 23.6 4 690.3101_23.6 0 0 0 0 0 0 778275.8727 206793.5292 348044.0838 52736.84592 177088.1346 811411.1423 415676.8391 251880.7709 416429.6 142714.4867 205725.7659 292710.4791 346228.4267 539523.3128 183697.7755 0 0 284456.0664 0 0 73983.14393 553756.821 243643.9334 0 535176.8216 230958.398 0 179597.3376 171744.4514 0 217125.0644 247768.4359 207031.7412 154901.1558 132509.4931 282031.7653 227614.7768 36872.89654 0 0 0 0 0 0 0 0 0 0 302172.4226 233740.0115 0 769924.6669 199594.7648 149109.6145 177733.3606 1009238.671 510443.0483 0 441659.5943 375382.2049 347577.2983 242292.1092 208500.8749 446959.6223 214007.84 247554.4697 0 0 212477.3808 238562.0836 310057.2888 398219.3707 200612.5702 144163.1301 273962.0819 106328.6512 209181.3917 420016.2243 295358.8154 298799.8481 165191.9407 244893.046 206924.4644 215685.8436 306467.4616 376593.8185 0 0 0 0 0 0 0 0 0 0 125092.6771 1081478.337 0 0 268917.2797 498230.5135 374470.1294 553383.1474 379338.9021 398606.761 504101.302 461504.4653 546868.8623 265951.4178 543579.4137 725835.7239 633233.962 373074.3988 0 0 221351.0746 165108.1739 495268.3287 105837.9509 157453.193 388021.3761 199611.9269 229949.7628 137468.0326 39162.26592 601025.5214 503520.3167 618614.7738 466370.8742 0 220681.3131 140217.4696 240024.5529 0 0 0 0 0 0 0 0 0 0 179937.0043 119646.4499 258462.1562 365138.9847 214365.3008 176996.2911 0 0 491168.4223 238223.5757 176214.8036 318113.6114 0 216567.3749 555202.6016 307807.6013 181516.789 0 0 118819.1477 239736.451 683644.3997 402283.2056 440348.6654 321196.0537 267338.3507 161129.8873 359182.7385 149755.8005 271082.6348 279276.8818 193729.2197 153741.5183 287379.4994 167679.418 0 0 0 0 0 0 - - - - - 690.3101 23.6 4 690.3309_22.8 0 0 0 0 0 0 0 0 0 0 0 0 405471.6057 0 0 0 0 0 0 0 0 0 0 0 0 0 317063.3337 0 0 0 0 0 0 0 0 0 394338.8925 86408.50871 0 617872.8438 0 0 0 99383.22995 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1159518.762 1425748.685 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 630271.8104 0 0 0 0 698296.2632 0 0 0 0 0 0 2723936.745 0 0 0 0 0 0 0 0 0 0 0 0 0 0 440082.1833 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5066679.769 0 0 0 781935.8595 0 2487615.748 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4019168.502 0 0 0 0 0 0 504729.8849 0 0 0 0 0 1602338.058 240201.6408 0 500847.3911 642201.9858 0 0 0 0 0 0 0 C09096 Gnididin M+ACN+H Unique NA 690.3309 22.8 4 690.4961_26.6 0 0 0 0 0 0 2931707.251 3858693.276 4189697.833 3508342.659 4180676.845 4592893.101 5580004.067 4077327.98 4318160.217 3890747.008 3675173.214 5210535.03 5225906.399 4023581.99 3971990.502 4006803.778 0 5973375.392 0 0 4191530.693 7042326.135 3030782.477 0 5366309.213 4218358.183 0 9512234.666 4510082.864 0 4570188.451 3347049.622 3341137.929 4589184.527 4861566.604 3653818.958 3413715.487 4037316.802 0 0 0 0 0 0 0 0 0 0 5984213.176 2161410.885 0 3957489.444 5025606.211 3200902.937 3743055.013 2744913.254 4992586.019 4755708.794 3205206.698 6732952.652 5414175.8 3325432.326 5883380.965 2719987.324 10774399.71 5993719.049 0 0 3854739.197 6945991.993 5719900.11 3129314.089 4634724.383 2052318.072 4429996.344 3848317.449 6703581.116 3828542.361 5076133.115 3597099.668 3628133.465 3725588.747 3776509.284 2759783.021 2718363.231 4741988.595 0 0 0 0 0 0 0 0 0 0 3712578.415 5585925.694 2711890.574 2231148.032 5758380.145 9531801.856 10243903.07 4388574.721 3347792.282 2195640.801 3848126.845 4815685.969 5805715.66 3866993.024 3790302.841 6071062.75 4289719.117 4394046.604 0 0 3670000.741 4592122.767 4330911.02 2260232.136 3357086.225 3874962.225 5043124.937 3427960.32 3140646.765 3580121.728 6719164.614 7396685.023 3134180.104 4171805.295 2786227.469 3947173.267 6646704.573 5053009.236 0 0 0 0 0 0 0 0 0 0 4034195.662 3213650.587 1876150.569 2366457.161 3923508.626 3197451.023 0 0 6103622.16 4015614.436 4193458.039 3479061.713 0 2055674.668 6135993.538 4596708.769 6285965.134 0 0 6770564.603 3791996.093 6819885.779 3897688.001 5257475.067 4465369.159 6198245.669 4106978.473 9603416.563 4700810.364 5092394.911 4400552.292 5935882.176 4143226.904 4786598.409 2620463.179 0 0 0 0 0 0 - - - - - 690.4961 26.6 4 690.5293_55.2 0 5062701.976 0 0 871474.1124 0 0 1632619.157 1056414.704 0 2089087.94 0 0 0 1740142.004 0 0 1063607.272 0 0 1681877.079 1848353.412 0 0 2132691.443 0 0 1425581.456 4931030.269 0 0 1774848.123 1516982.344 0 2024301.594 0 1250411.055 1411546.57 0 0 0 0 2186908.59 664275.2168 1341922.889 1096604.428 5847136.175 6058000.26 5851882.464 4862524.854 6062017.387 7241828.572 0 443774.0418 1744574.353 976475.0256 2010786.379 2346587.705 1065596.684 0 0 0 1655789.978 4460300.025 1249830.361 0 820409.056 0 0 2063565.763 1619532.56 0 1438369.298 0 1656874.351 1902099.473 0 0 2320822.259 919132.856 0 1489161.653 0 1140866.36 1620935.634 1979186.304 2202694.041 893299.8216 415573.4439 0 1607470.27 1098749.974 2199197.211 4484458.645 4404523.897 3208964.476 6240134.078 5666757.81 8043498.11 3608308.677 866204.9673 0 1494040.852 938066.85 2057146.539 1156458.088 0 0 0 0 5075394.735 780245.3666 0 1388640.966 0 0 1499924.772 1827479.841 0 1576482.551 0 0 0 1665776.407 0 0 1720758.584 2656769.582 0 2080350.621 0 1599579.691 0 1353424.623 0 0 1473584.978 1634514.146 0 1368658 0 856352.5103 0 4939241.045 4174346.514 4843952.774 4263719.027 8321375.019 0 538808.7675 1223025.643 1222317.215 2467366.211 0 1790474.298 0 0 0 1959056.332 346091.3889 1757124.258 2100353.533 0 0 0 1319529.476 0 0 1358781.102 1984145.93 1973380.598 0 0 1148582.064 0 0 1766863.803 1630798.888 3161729.112 0 0 1953905.264 0 1403299.003 1436567.628 0 745023.0241 5495480.215 3836375.002 4930410.769 1906202.898 C08572 Uvaricin M+ACN+H Unique NA 690.5293 55.2 4 690.5631_30.8 10786312.9 11943958.12 9145336.175 12368408.57 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11525056.19 13221161.49 13236575.2 11324482.45 16816556.54 20522197.85 0 0 0 0 0 0 0 2515192.323 0 0 0 0 0 3644537.642 2248308.389 0 0 0 0 0 0 0 0 0 0 2914474.91 0 0 0 0 0 0 0 0 0 0 2084413.108 0 0 0 0 0 17312482.78 15599475.35 16101607.02 10342139.99 13402005.7 13444166.75 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16990295.91 16895867.17 16055640.02 15694531.13 13273388.29 0 0 0 0 1938110.11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15150640.36 13332770.62 15597135.83 5203772.464 - - - - - 690.5631 30.8 4 690.5753_55.7 0 0 0 0 0 0 0 0 0 1893786.34 0 0 0 0 1200038.017 0 0 0 0 0 0 0 0 0 0 3799108.346 484447.0074 0 1355576.692 0 0 0 0 1427563.443 0 0 697909.6848 1934251.324 0 0 0 440784.1207 3435738.479 3936097.186 0 0 0 0 0 0 0 0 3151644.479 0 0 694055.5716 0 0 0 636708.7074 1221027.277 1024395.75 0 0 0 0 910235.1164 0 1595723.152 336922.3375 2111302.78 2577111.767 0 0 1402184.999 0 0 0 1103021.311 0 2207922.737 1554255.067 1350471.558 0 0 0 0 0 395919.5405 0 0 1568085.661 0 0 0 0 0 0 0 0 671119.1188 3204549.431 0 0 0 0 0 2093678.503 0 0 0 0 0 1240441.754 0 0 0 0 0 1495683.076 0 0 519330.1329 0 0 0 0 0 0 0 0 501294.8636 0 1308052.431 1522306.831 1241007.928 0 0 0 0 3770581.93 1690771.364 0 0 0 0 0 0 0 0 1710489.074 0 0 0 904181.7009 1182648.92 0 0 0 1282708.196 0 0 0 951387.8413 0 0 0 0 0 0 0 2344169.57 0 0 0 1906891.474 1618104.543 1285937.382 0 1635077.656 0 0 0 1963653.88 271560.7542 0 0 0 0 0 0 - - - - - 690.5753 55.7 4 690.618_55.4 342746.2457 0 0 0 0 0 994591.087 3067259.163 2377179.369 0 0 1312791.184 0 1169801.788 630919.656 0 551850.3222 878585.7304 755159.4614 799669.7283 3735595.322 0 1228943.167 0 0 0 556377.3719 1408854.475 0 0 1687143.16 924541.5177 0 857123.0462 0 0 408557.5557 0 0 0 0 1105512.978 0 1894026.278 798738.4495 0 0 0 0 0 0 0 2658558.063 1753277.472 3293839.674 777286.6652 1266475.749 1989453.191 2565417.236 914882.2536 897554.9829 1195461.697 1727752.692 3052623.768 826081.5975 1088461.183 1098800.781 2313518.426 1175752.574 862492.8792 1018197.45 550616.8768 1417666.476 2366718.703 1074124.171 949571.6765 0 1692363.437 949617.5731 1746678.635 3442755.579 3046952.411 1233648.078 0 500620.9209 0 901670.9945 0 464083.8824 379222.6277 866129.5462 172457.4823 1326907.134 0 962602.2864 986311.9453 0 0 0 0 1548266.981 0 661825.9586 986187.3818 1425815.978 1838654.002 1068517.212 1300298.831 1527725.977 812345.8369 1500792.982 1718811.641 0 1584890.762 1625371.253 750590.2687 1486830.63 1660906.258 0 819115.2881 1546190.634 0 1211942.693 873734.6071 579478.7828 697057.9766 849220.0913 952472.5229 0 0 474197.5845 849997.9257 0 1253180.968 0 2051339.848 1243167.463 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349661.1893 817887.7376 0 449817.4556 534307.9752 1012867.797 389579.5735 568408.9716 407997.3249 0 0 261814.9739 577404.156 327925.1249 126110.1249 274144.1138 183365.3431 0 0 553533.0343 297086.7652 235758.4212 0 343370.5521 550579.7993 480909.5405 1241720.315 0 228446.2547 0 686031.4531 0 2112679.678 0 87451.61802 521055.9328 477718.4877 0 0 0 0 0 0 0 0 0 0 851324.7672 262346.4382 74564.43479 613101.5824 429973.7089 0 0 0 216367.7944 176866.536 212362.3414 230867.4249 0 483704.8046 517119.2916 149885.4462 0 0 0 661690.1831 272266.6206 973758.5317 158911.9872 64813.55744 0 1259709.52 260964.0408 735557.6342 1208608.323 471096.0733 425822.8021 321779.9477 0 0 0 0 0 0 0 0 0 - - - - - 692.0845 23.9 4 692.131_60.8 0 0 0 0 1931385.229 586058.4532 0 537241.7534 1048515.331 1029015.952 0 0 845762.6841 1716395.871 543101.766 0 0 58372.37655 408280.6032 0 769544.8913 0 267236.8914 612604.4582 542690.4414 378274.0222 1068755.095 1381228.375 457183.7202 0 0 0 345952.4754 186530.0813 801538.676 1861923.28 255910.8035 22058.51609 557135.1999 0 0 767634.7623 8686.83463 1049827.418 753582.9031 512422.1437 0 0 0 0 0 0 437588.0386 740228.2123 1470000.331 1623098.009 459263.2097 591605.7163 1543223.246 2569498.876 0 184612.6474 0 0 301641.8306 531045.0149 276630.921 333398.847 691251.2071 245640.7559 1642647.626 134233.7913 626954.9526 745276.3572 298998.8694 1146119.43 159851.182 116729.3582 1713117.765 466248.02 0 1329049.682 449299.8828 193130.79 203685.2276 262574.819 254680.3797 400806.3958 315518.4883 473148.3859 515290.5807 956821.0345 938564.3797 788171.1441 0 0 0 0 0 0 762729.6175 562995.7806 1084244.475 94399.3585 955429.8751 157612.698 732639.4069 2272991.302 2282793.81 1256697.682 0 1431133.28 0 215774.0264 344507.9815 209474.8122 147550.8086 1263017.634 143736.9483 180156.1624 564095.1888 749567.9894 590442.9677 268139.7617 2220981.064 0 198989.124 408794.2315 318046.6409 1301315.552 956674.7739 293834.8081 1274242.789 366502.5646 384435.4269 379611.8556 300993.6344 662123.8902 252943.8992 383902.5102 895264.1018 743504.4568 0 0 0 0 0 0 783962.9683 464513.099 39233.44816 790924.0767 559329.6093 298368.4755 686776.2876 410934.3798 1033941.461 139835.6774 0 969605.0856 287537.881 816778.6777 0 0 0 799620.2837 0 681147.9042 766877.2924 1512302.923 889845.4153 275163.8994 318222.7289 617541.1344 1579175.398 218766.5814 821415.8909 1707554.191 105505.4476 389904.2963 1044645.129 411956.1797 329834.7126 324952.241 122348.289 895961.6712 825639.2718 0 0 0 0 C05821;C20640 Enterochelin;Enterobactin;Tri-(23-dihydroxy-N-benzoyl-L-serine)-ester;Tri-(N-(23-dihydroxybenzoyl)-L-serine)-ester;Cyclic GMP-AMP;Cyclic Gp(2-5)Ap(3-5);cGAMP(2-5) M+Na;M+NH4 Multiple InChIKey=SERBHKJMVBATSJ-BZSNNMDCSA-N;NA 692.131 60.8 4;4 692.146_23.9 0 0 0 0 0 0 261554.2168 281757.607 342012.8172 313665.2041 544862.8024 404628.7964 858090.969 873358.7181 810199.1779 501351.2297 650985.6096 589798.3686 790979.7133 561078.0025 367666.3485 549234.1245 0 639228.6183 0 0 357705.5107 748074.5685 301523.5982 0 844360.1958 594070.6458 0 511993.2239 457578.9968 0 561940.6424 603653.6893 0 799107.1816 600464.0862 418376.769 337787.6902 409406.6772 0 0 0 0 0 0 0 0 0 0 595653.4308 252198.4619 0 382378.0082 863799.2596 566972.3927 902781.89 537469.9581 902777.8109 323914.153 628564.6825 1287223.817 545467.9475 430785.0155 451409.669 327116.4402 1046838.873 769871.0821 0 0 273355.1125 495011.5279 853486.0741 399459.0204 376779.8021 395689.0979 674142.101 288068.1153 670914.4806 420292.3508 555774.6924 552340.1126 442048.8398 299134.4266 588843.9546 500320.7639 326401.9583 841245.8485 0 0 0 0 0 0 0 0 0 0 534105.6347 565508.6603 304677.3191 180931.748 510068.211 761639.6773 948173.349 491597.0909 446127.3585 352506.7335 1093974.603 659155.7215 757770.1906 559752.0808 365187.3312 509535.2428 799792.1112 795763.0278 0 0 533830.1753 587118.8427 480754.3035 508493.7842 392563.2316 686719.9396 863906.5946 883770.0249 216751.9154 441540.8287 506573.7277 560962.6009 480478.5178 395192.8246 233171.124 389066.1373 793506.48 599931.2955 0 0 0 0 0 0 0 0 0 0 330739.0018 256443.6933 296260.9543 350427.7988 448411.8773 297191.0429 0 0 1008464.754 522452.478 454299.7403 990721.1409 0 352186.4667 658158.2377 927598.1061 0 0 0 320703.8838 444522.1325 1088799.256 614804.3355 553765.048 442290.1688 582188.0222 750175.6743 712927.6004 446170.7279 591827.0663 935186.0976 939286.9573 605228.5013 700208.0851 288605.2378 0 0 0 0 0 0 - - - - - 692.146 23.9 4 692.1921_27.7 1825316.04 2122208.736 2213435.404 1174115.976 0 0 0 0 0 236406.1284 89218.70619 252659.2016 107482.9362 0 74973.74207 0 0 25564.20153 166741.7736 71253.54003 0 0 0 94559.1867 0 0 31081.45355 13026.75872 0 0 0 0 0 0 175860.364 0 0 496825.9859 0 0 704841.4736 0 0 115396.3818 0 0 2045146.646 715299.9464 1787829.433 842198.5705 2923367.596 0 0 0 300501.9323 202732.2116 0 513517.418 0 0 0 0 0 0 264008.4647 0 0 0 311284.5081 264951.2881 176616.6938 0 0 0 406769.5449 327613.3667 195078.4084 0 113838.5552 183461.0586 0 173745.0039 0 411362.1994 880696.9117 114542.7387 211920.5012 0 206841.066 0 544783.9072 0 0 0 2350382.487 1709417.223 810725.6699 1549425.864 1362187.904 1672263.192 0 0 948181.4302 0 0 0 63172.75028 0 0 189056.7749 0 0 0 0 287347.6746 188956.7385 0 371230.3921 135602.7726 0 0 0 617133.8082 0 114653.9762 0 0 667008.5675 0 149751.3014 1187781.083 0 236706.7053 2235799.792 316901.5618 0 0 0 0 0 0 0 0 1706513.886 1032811.478 1395583.651 1311541.315 1965192.79 0 0 19198.6802 0 0 0 0 0 0 0 0 0 0 1708390.512 0 101208.8923 85185.33673 0 0 0 0 1117239.63 137720.1994 0 0 0 0 224474.2942 0 116826.3316 0 106633.9527 0 0 0 0 58831.56328 0 0 1129452.261 2544465.154 1343589.814 383780.1304 C20492 Pelargonidin 5-O-beta-D-glucoside 3-O-beta-D-sambubioside M+H-2H2O Unique NA 692.1921 27.7 4 692.2868_24.2 0 0 0 4052502.844 0 0 0 70013.67727 311989.6137 242158.4042 140603.4535 499791.948 569238.7961 676016.86 264459.4235 183243.9355 465618.9751 261281.9188 278409.5555 319121.0509 0 121722.1128 0 149418.3763 0 0 111525.9402 0 118365.648 0 957875.8571 112885.8268 0 180525.9134 352787.262 0 117882.7009 0 354626.9438 294750.0831 505589.0643 0 331334.4645 157733.0164 0 0 0 0 0 0 0 0 0 0 102887.111 322218.3983 0 656744.1027 226937.4656 127712.8444 380428.8068 314604.0061 0 0 0 569709.6014 1567990.292 370028.0487 535153.1972 0 2071358.762 1465503.152 0 0 0 104083.9592 687748.3799 231310.0247 310535.0918 0 323628.7582 778243.0282 705254.1309 0 846594.5083 397663.0506 413465.8789 0 258209.1866 266586.0154 167317.4359 389366.7505 0 0 0 0 0 0 0 0 0 0 199642.0376 420876.7369 222598.3888 206050.0878 230174.8313 281317.006 643191.1013 1021454.151 205862.4478 193217.4643 244442.0286 218243.9659 265422.1626 0 377137.8508 234545.3247 319270.9695 582809.9809 0 0 376977.8249 268534.8575 512316.2237 310489.4668 310899.3774 580946.4835 504143.5888 222006.0443 150074.7707 293523.1067 395934.2093 370139.0405 214850.8297 317418.1102 171068.0327 345331.6408 308254.3111 389470.7047 0 0 0 0 0 0 0 0 0 0 302361.0953 70879.26669 94902.8553 231176.3213 363804.7271 244180.8032 0 0 405466.6115 144687.6829 187165.9386 308604.5246 0 467480.7973 580607.8448 323230.5433 244004.8447 0 0 670893.8979 231166.069 1919742.6 371624.8691 693165.0537 0 302344.4054 585908.5368 1872434.782 471521.4066 643434.1104 0 676819.505 0 0 0 0 0 0 0 0 0 C06740 Glucosyl-limonin;Limonin 17-beta-D-glucoside M+ACN+H Unique NA 692.2868 24.2 4 692.3138_23.9 0 0 0 0 0 0 230055.7103 944542.1119 677935.4083 557627.5206 724972.3881 0 2006802.27 686768.673 1052267.868 642290.7511 445440.5625 856409.8328 804938.7805 576334.2608 0 0 0 617577.6079 0 0 93040.11619 0 0 0 1118149.947 315578.9362 0 447605.472 0 0 1064407.794 0 0 893241.1983 407667.8141 141336.278 122609.3847 410675.6663 0 0 0 0 0 0 0 0 0 0 464036.0132 313586.3894 0 187889.4101 390765.6341 403015.0952 166590.0525 309686.6353 0 0 0 846253.2632 885655.2175 471097.4837 658268.857 0 780740.3388 704620.8403 0 0 315321.0931 325680.9537 709876.8173 0 247173.5218 0 950829.6118 336872.4208 1200495.175 0 638124.5667 1020024.313 400843.0359 0 213727.033 221162.4285 587919.0882 426457.0748 0 0 0 0 0 0 0 0 0 0 0 88106.62091 1209770.001 0 444723.205 981645.3076 1753892.658 785982.3277 337277.8451 0 989916.9976 487990.1851 304881.8711 2349588.42 631832.7546 1520796.29 1842191.148 873326.5524 0 0 496087.0916 1244512.246 635501.1192 0 220214.7021 120469.2034 927215.6679 1197140.204 237978.9571 714531.3929 969577.4265 1103801.691 0 441844.2353 0 643523.4167 911967.2505 531228.9911 0 0 0 0 0 0 0 0 0 0 317483.3836 313198.062 315633.1046 431016.2484 644705.1841 239165.594 0 0 446759.4728 383897.8103 610394.8898 425069.1585 0 393238.9553 560072.4665 358579.7087 670188.7521 0 0 412176.4621 468285.187 633708.1616 425012.6746 459560.1664 414754.4469 664702.0228 434105.7066 1182578.095 485607.5332 515953.2164 0 535679.7643 387097.9837 345993.1686 226357.1036 0 0 0 0 284066.0018 0 C10062 Gambogic acid M+ACN+Na Unique InChIKey=GEZHEQNLKAOMCA-XKZIYDEJSA-N 692.3138 23.9 4 692.4187_27.5 0 5487759.292 8141596.269 8085505.072 0 0 0 0 0 0 1096587.494 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5846219.137 3733295.244 0 0 2989927.519 0 0 0 0 0 0 0 0 0 0 0 0 13958747.95 7595721.284 4812729.001 3773822.477 8669982.707 7954697.392 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10137900.57 10240249.49 3589292.019 9630433.208 8159646.193 7925991.152 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6990396.618 6335153.42 3245497.492 4441838.125 7533212.424 7005758.877 0 0 0 0 0 0 0 0 0 14871737.97 0 1501497 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6889659.723 6585703.485 4551368.007 0 C15733 Chivosazole F M+H Unique NA 692.4187 27.5 2 692.4774_28.8 0 0 0 0 0 0 1846702.298 3020210.795 3209063.228 2913356.311 7555274.67 4392469.042 6318749.967 2677060.537 2880238.647 2807309.209 2907276.46 2480428.404 4033062.797 2859604.188 3269481.304 3720829.031 964080.9105 8304223.203 0 0 4005427.251 5957804.86 2533264.494 20284982.19 5509903.351 4763849.824 1703700.171 3006700.764 3590658.403 25160999.74 3567057.626 2575221.126 2726378.791 4271919.056 3469734.107 3179683.456 2607541.508 3201513.379 0 0 0 0 0 0 0 0 0 0 3391355.315 1313008.821 0 6451070.19 3301215.311 2239185.04 2544981.897 2656604.003 6685602.664 1534388.248 2889503.774 4560288.111 4255780.43 2548358.204 6838321.484 2933028.443 15499739.81 9729757.094 0 0 11078391.04 8556773.919 9115049.453 2726979.001 4327566.866 1971032.851 3428100.319 3165883.313 12798426.41 2899080.348 4289855.116 2082570.022 2851746.04 3405265.746 3141489.611 2146929.231 2607083.02 4040071.642 0 0 0 0 0 0 0 0 0 0 2730353.472 3287133.101 1735655.961 1938264.341 4560694.069 8338581.462 8393174.01 3446151.432 2506303.097 2225069.669 3582423.051 10647933.25 9094293.903 3465721.307 6768674.534 6998593.494 3211617.541 3951422.029 0 0 2496175.253 3393534.888 3664304.609 1371103.32 7187626.919 3481750.31 9369375.705 2230822.925 2574167.751 3393533.127 5648448.19 21154355.53 2312639.335 2282889.674 1645513.396 3235398.254 9248641.399 4919698.581 0 0 0 0 0 0 0 0 0 0 7549504.039 2480691.213 1850924.117 2037341.423 6438534.199 1803391.226 16618013.13 19540158.06 10313513.99 2522850.401 3912141.581 3123444.7 1211020.485 2948888.432 4907626.906 7753749.259 4131265.121 0 0 3471228.817 2606899.457 4512274.259 2877329.942 3659455.536 7728001.549 5142212.609 5041284.714 10846011.72 10050785.17 3548777.383 2691318.528 4861948.154 3388543.816 2015195.795 1693073.999 0 0 0 0 0 0 C11295 N-Acetyl-leu-leu-leu-leu-tyr-amide;NAc-L4Y-amide M+NH4 Unique NA 692.4774 28.8 4 692.5253_56 364864.7261 2254718.586 1894179.308 1376349.663 644240.2656 293989.8988 216967.0578 0 0 1372605.223 0 0 0 0 0 0 971489.4534 1366867.874 796773.1418 0 0 0 1761650.014 0 1089968.269 385281.2299 0 0 0 0 0 2177393.157 0 975137.6334 0 0 0 2164964.623 332941.2597 0 0 0 2827188.611 0 389381.1006 1273056.66 3420999.101 1854957.889 3197636.54 2238911.218 2761775.794 2619550.483 943185.2866 476651.4142 487666.4619 2512427.974 853384.75 1404861.355 1676473.687 0 0 0 1821825.061 1638892.091 1254680.93 0 0 0 1497163.69 865056.5364 0 1262870.8 508580.4564 563046.651 453475.62 0 0 1490313.344 0 446520.2433 0 0 0 680299.6489 0 1353388.624 1400788.999 682009.5715 0 0 0 916915.9024 627750.056 540406.3281 3064547.111 3965701.373 3324526.726 2239559.954 1971321.364 3199635.138 361940.7544 794552.1875 0 1557745.143 1117922.447 748455.5322 2175907.376 0 0 0 857482.3881 1875725.301 0 0 0 0 1195480.857 1264820.733 1469660.776 1133939.945 348574.4941 530081.3151 0 0 0 0 0 593837.9232 898603.9801 639984.4348 686603.8267 0 0 0 0 1871616.357 1271834.944 0 0 0 436133.103 788450.2836 2000290.731 3146541.754 2301992.67 2630264.427 2846156.114 3850236.403 736156.2525 397242.2443 0 0 552613.7302 642419.2029 363620.4199 991484.6055 0 0 0 0 0 1696190.452 0 0 0 961940.8962 0 258780.5799 210405.579 873451.8921 1454742.328 0 0 0 0 0 3581041.406 0 3359247.09 2584594.529 0 1667808.183 0 0 1080443.11 968506.4291 766748.3142 2126443.238 2051508.614 2062582.029 897129.14 C13889 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphate;1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol 3-phosphate M+NH4 Unique NA 692.5253 56 4 692.6169_55.3 3122786.585 2401938.963 2996731.014 2585524.195 2787027.629 3287347.238 3599813.007 2745851.878 2767931.577 2098235.391 2285773.864 2575023.098 3652746.149 3043475.868 5333862.976 2030868.218 6599580.429 3771235.888 3316674.016 2792080.277 3955051.274 2392531.698 3995501.123 3484168.742 3604651.826 3350027.701 4233366.577 2293630.573 3037358.855 3085140.996 2558088.028 2532045.133 2984135.034 4014900.996 2877979.664 3455369.567 2649495.991 3251256.786 6207082.62 2365172.382 2187601.828 2785201.127 1744278.901 2492659.25 3256644.312 3848943.288 3583296.436 3497038.279 2458240.404 2772365.837 2827057.322 2911923.473 3963769.871 3533178.301 4990744.183 4811922.756 3276658.763 3423562.686 3197275.59 4902032.172 3833176.587 3747325.461 2269535.469 7149877.722 1847631.965 2907302.848 4502070.722 2401638.947 3311760.149 3474272.781 3450404.416 3609135.726 3076140.835 3725289.98 3521181.886 2040089.077 2679650.309 4843335.018 3823736.19 3498138.073 2874047.868 3324397.029 2114861.458 2307775.869 3263750.208 2083139.106 3071432.929 2546519.445 2907663.647 2576380.64 4999315.466 2579681.92 2796550.132 3433463.148 1833406.217 2377269.336 2356642.016 2758341.327 2393032.235 2214042.002 3351756.828 3943908.882 3603681.7 5547924.822 3569270.827 3856294.836 2851084.547 3780218.412 5194601.644 2258853.366 4268001.29 4866624.517 2625275.994 2922407.867 5000439.977 3048039.551 2877017.867 3036497.326 4045348.909 2786439.857 3905212.187 3912924.363 3210282.71 3120461.158 2244683.827 2881915.99 3891417.855 2875700.613 2457000.458 2837053.697 2316927.038 3198679.773 2947366.339 3489280.911 1852031.511 4228620.072 3177164.057 2659541.849 2983109.14 2864398.648 3389753.75 3708748.059 2430206.521 2539352.971 2588262.265 1941069.023 2971083.109 2357537.976 3927870.781 4997773.775 3157154.983 7063525.65 3982103.86 5388271.873 2735810.032 3018419.814 2790202.763 3437871.962 3184028.648 2339336.109 2035088.35 2789825.335 2578618.986 3108987.935 2667189.378 3849015.776 4066962.997 3650227.58 4048555.054 2078176.343 2232778.229 3349180.793 3886755.607 2765524.978 2311258.07 3148635.667 2342805.054 3620882.137 2764990.162 3285847.535 2686689.599 2871349.137 3221973.422 4595725.988 1925629.178 4140883.879 3614748.923 2530150.373 2951445.504 2670228.433 3086863.454 - - - - - 692.6169 55.3 4 692.6458_23.8 0 0 0 0 0 0 0 0 0 305103.9412 0 0 0 250916.8089 0 0 0 207013.9179 0 203819.2882 0 0 0 150548.1204 0 0 0 0 0 0 615950.3698 0 0 0 0 0 0 0 0 0 0 332510.7462 0 0 0 0 0 0 0 0 0 0 0 0 1054581.669 0 0 0 0 301672.6668 436290.0324 179433.0308 0 0 0 265569.5977 253058.6124 188237.0884 0 0 385623.6752 218719.8916 0 0 0 0 616385.1427 235681.9191 0 229580.1508 0 220144.6261 0 277634.0305 208880.8406 253001.8013 0 0 208721.9643 0 0 171273.9469 0 0 0 0 0 0 0 0 0 0 0 168619.8209 84029.59974 0 0 403126.055 0 397811.9729 0 195052.3951 0 0 0 248080.8106 0 150738.2453 374783.0013 0 0 0 0 507128.5861 0 0 167494.6895 232501.6406 1094112.525 597789.1744 200814.6066 242068.5699 280362.9996 0 0 0 0 579943.5004 319755.8482 345476.8008 0 0 0 0 0 0 0 0 0 0 141150.2706 163366.2651 0 158877.8756 215648.4258 181383.8656 0 0 0 0 277242.9122 223317.2938 0 204271.4048 131184.4403 0 0 0 0 991455.6343 0 600243.8422 312828.4624 353326.496 150145.9917 288802.2891 108584.6416 360605.5464 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 692.6458 23.8 4 692.6827_24.2 0 0 0 0 0 0 0 363207.0419 1247364.869 0 670201.9878 598685.2071 0 0 0 0 125089.1572 0 0 1637520.838 896649.6433 0 0 0 0 0 0 578210.5056 0 0 1198316.489 908383.3584 0 646886.6446 432805.8183 0 356162.034 218564.5334 0 0 0 56744.22586 0 340215.0578 0 0 0 0 0 0 0 0 0 0 491666.5245 38547.77257 0 0 416568.6592 0 577728.1223 356751.0047 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2617993.743 1803423.03 1959993.247 1628269.438 1864463.526 1842959.728 1638466.908 1678692.758 1767083.262 2096664.487 1826981.856 2479389.771 1813517.692 2235355.451 1690328.409 2179560.982 2273993.71 2105657.637 2141243.292 4609645.99 6388730.76 1387403.804 1428040.038 0 0 1105930.406 1314402.427 1995944.153 2001164.367 1349704.872 1366780.128 1628516.973 1859215.142 1990040.271 1880315.386 2115410.39 1992055.421 0 1605703.572 2109219.123 1937271.863 1551846.713 1853391.472 1769567.389 2132008.088 2127661.186 1964048.101 1824107.386 4255896.634 2500771.264 1758391.765 1477191.869 1899411.902 1995544.682 3031772.219 1972562.356 1714919.556 2489442.652 1935457.777 2502913.639 2497517.595 2932354.959 2333380.204 2353144.452 2815702.548 2669369.767 3106049.372 2813640.917 4543422.195 687634.9621 0 0 0 443162.3584 380318.302 3421178.746 1622865.346 1973369.053 1698402.612 1599982.676 1834532.136 2200064.391 2062988.453 2533089.479 1892114.39 1685860.372 1557566.184 2246363.492 2346323.321 5219018.102 2071655.801 1960842.581 2255785.689 2054756.906 1598773.575 1656049.863 2326131.606 2411263.175 2357008.297 1675473.31 2119542.434 2577499.109 2475802.455 2587944.546 2052536.307 2404574.371 2443831.064 2471867.845 2225067.684 1987493.794 2062881.768 2027176.725 2126748.058 4085027.446 265720.7706 102912.8592 0 1216900.008 - - - - - 693.1331 61 4 693.1384_24.6 0 0 0 0 4726323.924 2508084.05 0 600500.041 1674065.86 108186.6323 193180.3358 104420.4283 2404238.21 450881.6677 0 420136.6396 896071.4031 223037.1997 598354.2526 1182173.988 1011864.117 260172.7558 0 1046299.457 0 0 0 1192697.639 1026481.675 2583568.171 0 2747248.246 0 555554.7042 1024033.905 0 1495406.07 619707.8245 689444.7579 964898.2618 757663.6828 0 128766.1962 0 3038487.863 2469515.904 0 1451494.49 0 0 0 0 3877389.904 3947114.255 1862266.266 0 0 993124.2689 0 517756.843 1773964.967 0 1330040.555 0 0 1107254.417 545355.1441 2050872.772 1561378.894 0 1252369.174 0 0 1340245.534 461460.4354 0 1840817.296 0 2456399.787 0 340693.6891 0 1098897.492 2659256.787 0 2668747.906 0 1250117.367 0 426251.9226 0 1975525.965 0 0 0 0 0 185023.1387 0 0 714176.9439 1578537.456 519410.6905 520084.7291 671132.0405 326824.8861 1133079.034 735954.473 1922177.709 0 1056768.868 374613.1715 817144.9437 305751.7935 1187612.993 663668.4498 945866.5079 418624.7257 1691952.791 593414.8515 1225060.732 0 445361.0649 690253.0642 902093.114 4971156.28 468249.8326 446013.4286 373635.6833 387457.7056 940149.8668 398942.7961 1532607.667 395144.3899 327043.7504 379694.1016 681219.0955 391796.4001 698408.4036 1812120.408 2224545.383 1233412.204 0 535035.568 0 0 0 0 1867063.185 827098.1593 981507.9864 411966.7696 795461.6846 92759.86156 391153.4963 548402.0845 297021.4331 1067654.249 577967.2974 767932.368 380326.5544 1540708.537 6491397.195 317772.8168 1746874.744 2705853.299 209544.5438 42179.04395 453276.3869 1679576.93 528838.1653 810198.5539 457720.8774 1073666.043 190715.4787 1089035.411 718858.3245 1449597.843 2325975.866 702166.4914 650847.0791 304655.6191 266285.7584 339729.6877 612076.9762 1086721.011 0 0 782183.3018 0 955482.7235 C04581;C09967;C10021;C11620;C17788;C19588;C19589 Tomentin;3456-Tetrahydroxy-37-dimethoxyflavone;Taxifolin 3-O-acetate;Axillarin;Quercetagetin 36-dimethyl ether;Syringetin;35-O-Dimethylmyricetin;3574-Tetrahydroxy-35-dimethoxyflavone;Eupatolitin;Aflatoxin B1 diol;Aflatoxin B1-23-dihydrodiol;Aflatoxin B1 dialdehyde 2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H Multiple NA;NA;NA;NA;NA;InChIKey=JRZBEIPOZPNWID-SPYPQSCCNA-N;NA 693.1384 24.6 4;4;4;4;4;4;4 693.2351_23.8 0 0 0 0 0 0 971198.6647 0 0 0 0 355439.2738 0 0 0 0 0 0 0 144537.8094 0 411267.2124 0 0 0 0 0 2061017.451 3034299.943 294164.9459 271454.9232 149697.6754 0 112686.3912 0 0 248157.8408 0 0 0 455235.0508 888152.385 0 256862.3768 0 0 0 0 0 0 0 0 0 0 0 302402.5799 0 0 1041653.522 0 1065457.745 0 0 0 0 0 0 0 2216729.296 0 214944.8316 0 0 0 0 0 0 0 0 467006.0833 0 0 0 0 0 0 1071829.195 99240.5269 437847.81 0 0 2214239.858 0 0 0 0 0 0 0 0 0 0 0 0 639583.4603 338040.3254 0 0 387006.7043 0 3310620.562 0 0 0 0 0 176966.5827 0 584508.561 530223.1634 0 0 0 0 0 0 776296.5131 0 256141.6579 0 2293540.578 0 0 0 360241.2179 0 0 745267.0156 336313.0541 0 0 0 0 0 0 0 0 0 0 0 0 0 0 538627.5645 1613720.188 698495.44 0 0 0 0 472612.4717 0 0 0 0 0 212627.106 0 0 0 1969235.851 0 0 280490.4428 0 0 0 1337689.151 0 0 766814.8987 0 0 214187.1063 168791.5741 0 0 0 0 0 0 C10099;C17750 Kuwanone G;Curcumin diglucoside M+H;M+H Multiple NA;NA 693.2351 23.8 3;3 693.2797_24.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260579.3321 0 0 752476.7412 0 0 0 0 410879.3192 0 0 292158.2228 0 0 0 0 0 0 0 0 0 0 0 0 0 0 498826.7465 0 795568.8276 0 0 0 0 0 455315.2731 0 574849.8204 721216.3931 0 806118.107 186435.1456 0 0 0 0 0 255624.4661 0 0 0 0 0 0 0 0 0 0 439158.2741 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 483940.0217 0 0 843195.8223 0 0 0 0 0 0 3128031.459 0 0 431089.1446 0 0 0 339435.4453 429926.6425 221964.7033 0 0 0 0 1190472.73 0 0 0 0 0 613059.3032 0 0 0 0 0 0 0 0 0 0 0 249255.0827 0 0 0 0 0 0 0 0 0 0 0 787501.5651 0 0 0 0 0 0 0 0 450203.6399 1725915.352 296555.03 408888.5431 314863.1368 241882.5357 274298.8378 379026.1808 0 2876491.606 360630.5954 0 185206.1458 0 0 0 0 0 0 - - - - - 693.2797 24.2 4 693.3351_65.5 1754899.604 2186282.173 0 1556109.03 1632501.473 1687448.159 1812152.137 1937070.924 1938985.551 2117054.223 1646036.611 1424998.533 1810669.541 1928284.395 5566804.416 2237595.434 1842267.692 1646531.394 2172060.152 1890082.03 2241198.909 2289998.645 2070785.015 1854637.729 2299851.538 1766815.01 1841868.574 1925512.727 1876108.937 2240082.079 2720693.453 1561097.681 1869836.701 2026154.409 1920335.379 1909709.044 1670156.394 2017209.901 1729826.895 1710176.623 2581963.503 2154518.252 1901914.277 2104054.461 1947311.963 3565284.332 3014658.072 0 1188400.215 0 0 0 1774889.075 1820153.957 2015259.165 1799335.815 2409610.952 1641153.543 2174084.186 2293806.086 2716448.202 1512074.83 3904149.255 2310495.764 4723886.418 2302236.61 1619214.595 1550837.436 1938534.718 1612377.146 1892686.733 1814985.253 1254440.416 826452.4393 1647054.02 2394522.362 2598553.064 1654420.268 1371930.052 1594792.337 1730799.304 2717951.808 1800110.764 3199700.178 1675300.282 1899182.331 1696066.79 1872547.84 2105658.954 2936662.929 1782487.675 1179032.627 1305474.465 1371430.185 0 0 0 0 0 1109572.445 1528331.534 620727.5565 2316872.359 2262023.853 2154135.969 2343364.753 2364366.367 2496616.429 2533955.959 760067.9672 2063941.966 1928081.866 2682072.576 1767237.371 2262251.021 4948472.433 2130670.137 2593224.559 2619846.68 2272851.031 864908.7446 649678.8848 2667973.471 2291916.726 1930522.017 4049924.661 2348616.037 1969154.703 2375415.43 1503785.038 2596605.668 2285581.257 1954414.596 1907594.462 3302022.881 1828281.054 1926651.352 1988616.622 2206755.057 1726236.735 2032148.393 1431442.818 0 526497.6484 1225039.941 2654771.039 2014281.993 1409655.552 1184681.526 1260838.071 1986668.357 1571845.934 1833425.609 1499064.76 2421131.576 2411488.31 2046500.684 2059424.117 2046912.98 1728952.589 2217516.946 2182925.748 2988769.658 2200442.857 1852899.894 1955215.468 4858479.339 2051745.993 2274808.737 2271070.378 1875519.696 1213252.131 2080300.667 1691573.552 2105704.135 1788218.245 1862877.322 1281188.155 2351662.241 1415004.788 2971748.67 1904641.041 2371775.454 1599569.188 1996964.015 1484867.645 1482423.829 2325097.173 1558094.873 0 2370296.192 C06176;C07043;C08683;C08691;C08702;C10328;C10393;C10410;C17865 Senecionine;Hydroxychloroquine;Falaconitine;Indaconitine;Nudicauline;Integerrimine;Senecivernine;21-Norsenecionan-1116-dione 12-hydroxy-14-methyl- (12zeta13zeta)-;Triangularine;6-Angelyl-9-sarracinylretronecine;Atractyloside H 2M+Na;2M+Na;M+ACN+Na;M+ACN+Na;M+H-H2O;2M+Na;2M+Na;2M+Na;M+H-H2O Multiple NA;InChIKey=XXSMGPRMXLTPCZ-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA 693.3351 65.5 4;4;4;4;4;4;4;4;4 693.4222_28.3 0 872322.8818 2293303.596 1575763.81 0 0 497721.0025 0 452668.3318 719119.3048 0 1339931.984 0 1155813.979 0 0 0 537127.8614 0 0 0 0 0 0 0 0 0 0 571299.6629 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1885583.608 1662413.205 936386.143 604847.4218 1379286.288 1431314.367 0 0 0 0 0 0 0 0 0 499904.4435 0 0 0 0 247270.1666 0 0 0 0 0 0 0 800873.2139 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 415478.6711 0 0 0 1400181.804 1237553.586 790297.8521 570910.6142 1459156.996 1164184.352 0 0 0 0 0 0 0 0 0 0 1377154.461 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 690276.9037 0 0 0 0 0 0 0 1019780.552 0 0 0 0 0 1015464.337 997208.5047 455708.4116 914228.7762 1248984.825 1105826.046 402876.1277 0 0 0 0 0 0 0 0 0 0 0 670475.821 0 1339251.48 1164041.758 0 0 0 0 0 0 0 0 937895.0557 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1053964.751 1814772.478 760664.8224 0 C15733 Chivosazole F M_[+2] Unique NA 693.4222 28.3 2 693.4697_26 0 0 0 0 0 0 0 291473.1047 1235433.953 553796.3547 339465.993 0 1496322.567 0 1398672.928 431838.1662 479079.9034 630890.5768 1180947.961 775696.1895 476024.6803 1030717.485 0 1338438.69 0 0 2023028.175 1450359.15 271315.2944 4309123.408 1291015.984 434666.2605 0 557192.7954 1288189.201 0 728196.1131 1092104.152 1346876.551 546603.7685 759591.8148 0 0 546091.8107 0 0 0 0 0 0 0 0 0 0 1077540.629 563944.2261 0 622106.2291 1604464.736 942577.4383 1805388.019 0 1393914.921 353480.1563 0 2292317.238 991561.8934 1309079.609 0 0 3182504.52 1341829.51 0 0 0 1376990.637 1046516.937 563528.6923 0 0 1280208.024 0 1498999.258 0 941790.1856 781598.6313 0 585489.7918 888450.6353 0 629350.273 669421.9535 0 0 0 0 0 0 0 0 0 0 1115271.95 846019.5694 480321.0661 0 1116522.459 3042198.748 2594921.191 880287.0097 180049.0713 0 1237249.851 0 1428025.722 752697.6377 0 0 1321829.876 1111997.482 0 0 928902.8324 273149.1252 1184617.747 578909.372 0 1461917.26 1446375.4 936812.1762 522935.3619 979722.4479 1632846.09 1009278.417 0 0 0 0 1073493.963 0 0 0 0 0 0 0 0 0 0 0 626195.9803 518447.0894 444125.1599 540496.223 839513.5537 457030.3728 1776627.962 2257031.036 697054.6418 590340.4425 611581.1051 0 0 721151.3625 877294.2524 681957.8831 619095.7798 0 0 676014.6248 572421.3743 1099231.502 709339.3737 812652.7926 581372.2955 750566.3783 436771.9333 1218445.404 719441.2607 864038.459 593891.9489 924198.9214 0 727973.6648 499288.9929 0 0 0 0 0 0 C08572 Uvaricin M+2Na-H Unique NA 693.4697 26 4 693.4785_28.2 0 0 0 0 0 0 0 960017.581 899458.34 866330.8249 1073394.573 1125837.328 1192271.067 1019955.468 1074403.707 886965.7427 1020715.049 779988.7232 1266186.888 1025310.884 1033634.044 1177208.893 0 1618372.079 0 0 1077481.181 1837179.497 801809.3537 2530118.349 1205463.853 1231184.392 0 965994.0847 1092093.785 2736881.674 1168505.41 675900.3471 1159174.18 1178460.922 966265.2113 878992.8097 701626.7453 904254.7239 0 0 0 0 0 0 0 0 0 0 1190511.604 642883.3437 0 1228174.402 1714779.591 895486.5951 804377.3181 872460.1986 1238946.538 629896.9729 1147322.897 1499884.138 1157918.417 951770.0623 1365614.703 887495.8011 2483308.254 1700766.91 0 0 1140955.036 1440741.424 1491812.052 1089586.338 1255061.677 1448109.465 1270977.941 1230361.539 1533007.658 593987.7559 1364194.031 588461.8466 1130309.677 904491.6014 970818.4815 678986.1126 1042068.356 1252466.628 0 0 0 0 0 0 0 0 0 0 998351.1003 1326232.558 700917.5981 492217.6534 1339468.068 2357390.779 1986555.049 1255980.073 1241906.68 657385.138 1204487.063 1066675.699 1470156.765 1246869.384 1161701.614 1685853.761 1095664.376 1104871.281 0 0 1057049.185 1191474.275 1094477.71 450643.3701 1046724.658 925372.491 1375389.208 935550.021 723300.7696 948735.1963 1868315.207 1910015.551 844596.365 0 614666.9516 1646889.341 1183747.584 1294336.906 0 0 0 0 0 0 0 0 0 0 1109019.833 785631.3972 673678.3976 691769.4028 922618.995 549926.69 1947871.713 1732932.545 1377601.279 852230.7911 1133911.344 891411.6135 0 1060670.157 3069580.507 1173060.095 1488689.721 0 0 1228145.311 822764.5847 1359969.964 966979.758 1291881.032 1570345.948 1335701.241 1045566.725 1978795.66 1414186.512 1128919.72 1059516.683 1246926.811 1152655.29 862157.5717 603553.3437 0 0 0 0 0 0 - - - - - 693.4785 28.2 4 693.5054_54.9 110064.7433 0 0 0 130103.4101 382516.8738 0 2213480.74 779470.0622 0 0 0 0 0 0 1745013.425 0 211899.3948 1517269.577 0 0 552079.7219 232170.1076 3655555.242 2695238.579 242986.5326 0 0 0 0 0 0 284515.06 0 321311.3449 0 0 242867.3371 0 1116956.934 768379.4422 154799.539 0 0 1285234.238 3017229.583 0 0 0 0 0 0 416687.4213 419475.0502 462268.6312 1771979.794 360129.7899 0 0 0 0 683925.4415 0 466766.2023 572270.4719 3564593.74 445553.1124 773058.2553 793223.9511 432433.8117 465613.4323 476697.4692 423591.7828 838669.3746 438695.8989 698664.6316 5847299.017 0 376259.8477 630224.0394 337304.4722 0 0 462259.7909 0 0 0 926738.0568 475393.5896 413017.4164 512199.2494 0 400509.0367 388802.174 0 3711896.885 0 522705.6908 0 0 753574.0826 52318.8135 776350.5157 2334430.325 0 549013.8579 0 216450.4966 0 0 365320.1504 190701.824 0 0 0 0 213707.9004 0 743971.8143 0 254361.9098 122768.3859 979843.645 0 1272981.141 2919083.697 1211767.799 0 130659.3647 0 85309.89678 1608596.669 1199231.068 75251.52329 1737689.567 0 622002.2306 711056.0859 1395817.603 0 113253.402 111553.6444 7418977.19 0 0 0 0 0 167683.3878 607967.3089 2148896.282 1180901.189 935211.3243 883070.443 0 766049.2546 0 0 0 0 0 0 0 0 0 2151888.866 289159.9453 171572.0721 160730.1232 0 0 0 0 0 0 0 0 0 0 0 212047.8061 0 0 811943.9254 0 228194.3588 192699.9262 0 0 0 3999901.643 C10794;C11898;C14976;C15884 Ginkgoic acid;Ginkgolic acid;Taxa-4(20)11(12)-dien-5alpha-acetoxy-10beta-ol;10beta-Hydroxytaxa-4(20)11-dien-5alpha-yl acetate;5alpha-Acetoxytaxa-4(20)11(12)-dien-10beta-ol;3alpha21-Dihydroxy-D-homo-5beta-pregn-17a(20)-en-11-one;2-Ketospirilloxanthin;2-Oxospirilloxanthin 2M+H;2M+H;2M+H;M+2ACN+H Multiple InChIKey=YXHVCZZLWZYHSA-BQYQJAHWSA-N;NA;NA;NA 693.5054 54.9 4;4;4;4 693.5595_30.2 0 0 0 0 0 0 0 159936.5085 0 0 0 0 1946143.862 0 0 0 237367.1674 1135073.184 0 1996982.336 0 601130.6446 210967.9259 0 85360.91885 66763.62867 0 2643366.089 0 0 0 189949.0639 0 0 0 0 0 0 0 0 0 0 0 99231.166 119320.556 0 0 0 0 0 0 0 0 0 0 112282.1229 0 0 0 366811.1192 0 0 0 633998.6401 0 1735045.123 1217386.487 694458.887 399868.9723 375061.161 0 436983.7449 42250.18667 60487.57659 0 1159731.376 265738.7331 469303.8597 0 0 0 0 0 0 261527.6641 0 284935.6315 355539.2989 474893.6211 458855.6655 417326.3209 0 56496.67535 0 0 0 0 0 0 0 387342.2708 386770.1257 0 0 0 136423.1148 0 0 0 0 0 700331.0485 0 439588.2621 0 0 378532.9286 0 0 0 409188.7355 405946.8055 0 0 0 0 449336.3963 0 0 0 399477.5029 339274.2933 0 0 0 0 272090.5744 0 479495.5542 436522.0381 792584.8805 450625.2463 0 0 0 0 0 0 267777.083 390556.4892 0 0 0 510474.1658 286003.8472 314655.1136 0 0 0 0 0 0 0 0 0 0 0 0 280515.3602 0 979293.0537 0 0 0 0 0 0 0 0 393343.1256 0 0 358148.9615 314362.8335 345145.035 288825.113 268047.2493 0 0 0 0 - - - - - 693.5595 30.2 4 693.7301_24.1 0 0 0 0 0 0 0 604180.8779 0 566992.0244 735957.6717 328570.3344 0 339363.7828 304130.9754 157658.0356 0 0 0 0 0 413480.9642 0 214549.1111 0 0 170789.6252 989908.8254 167908.5585 3235783.207 0 0 0 0 246332.9675 1496806.609 391270.0956 324505.8248 215914.4172 261553.1096 302305.3323 0 139531.1669 692092.3209 0 0 0 0 0 0 0 0 0 0 2269339.515 1184581.116 0 307865.8672 253745.8453 0 1080460.006 0 0 0 0 0 0 0 0 620274.7432 1387063.405 0 0 0 0 733884.7977 727612.7495 245948.7763 248588.902 369532.7871 0 694783.4763 1180404.639 0 593117.641 0 279525.0076 223665.3422 160863.5437 0 1626608.989 0 0 0 0 0 0 0 0 0 0 0 556902.3945 0 0 845801.7453 0 1738304.971 369736.6075 286307.4218 799585.8347 148999.3679 1086631.001 254702.056 1756414.79 0 1744980.245 0 226871.9549 79974.95944 0 0 584800.7928 765403.2087 938707.795 505486.0819 607386.3613 90404.48325 344794.0815 0 656217.183 0 804778.1811 266428.1778 45140.18177 0 723787.3843 624188.8992 299328.0403 415903.1339 0 0 0 0 0 0 0 0 0 0 0 0 0 49550.44983 0 0 1254394.148 2484496.454 515779.7836 72173.50271 665737.3298 672102.9031 0 436915.1364 1287390.659 400857.772 0 0 0 204201.8916 0 1009782.119 95952.3731 175075.7232 411183.0132 1096153.012 172853.4133 1970691.607 428055.8779 1105775.242 432686.5659 248946.3549 126588.2595 303152.944 133734.1139 0 0 0 0 0 0 - - - - - 693.7301 24.1 4 693.8362_65.5 12747252.3 9779129.753 9690820.219 9551353.149 14864333.41 13762508.85 13722231.55 15283208.91 19273247.84 16239259.91 22479209.83 15352725.76 14557943.97 14472968.74 14522262.36 19346536.02 15704303.14 12731869.93 20769785.26 14104639.82 12709994.7 18070369.94 9620553.926 13874233.41 12757352.41 12671833.46 13194351.18 16777948.91 15360162.81 14446512.83 21181797.03 15855829.61 13803243.99 17951765.93 15861663.64 17319497.55 12404320 14650373.06 13769746.75 13693077.13 16974056.39 15279829.3 16902082.2 16602156.02 12872998.49 13099330.65 7347419.738 9270845.584 8133719.058 6769432.534 6031853.094 8690131.678 10401887.03 10424051.41 17272552.18 16977420.07 18091649.01 17343049.3 19202937.24 15622320.03 18944402.9 16625050.19 19045143.51 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429936.5095 713894.2994 341379.0631 381667.4568 199757.727 235390.0752 322931.3261 536523.4517 0 0 0 0 0 0 0 0 0 0 335829.9276 0 361356.1388 291136.5351 330816.0591 326632.2439 0 0 598345.0158 538607.9445 0 310019.8699 0 380424.3697 0 516125.6389 417557.3792 0 0 618779.3289 365747.4673 0 501255.9245 412488.8523 685343.4187 380772.6754 516816.0306 773003.3762 0 361262.6541 524555.6554 802743.182 415073.2507 0 159775.5171 0 0 0 0 0 0 - - - - - 694.6492 24 4 694.7042_57.4 1161578.654 3630546.77 0 0 3187889.533 2932453.321 1161996.739 1299778.129 1385300.514 1477939.79 1247308.732 1328923.219 1681340.216 1613446.016 1439513.356 1904200.48 1826853.697 1507517.14 1602582.791 1234454.992 1012630.714 2476684.81 1587350.604 1483642.662 2549808.894 2368801.422 1450979.181 875234.5555 1672683.074 0 2011838.598 1756360.982 2730349.676 1737495.194 1492398.137 1461734.509 1069027.586 1722974.966 1652045.939 1859552.506 1511486.469 2465579.69 1542194.763 1479652.406 3575303.006 3396961.33 1128688.579 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1992008.566 1135730.461 1624693.519 1250398.358 1734676.745 1864368.366 2255845.66 3704493.754 2561105.44 1354708.079 1024829.878 1075038.938 0 1120640.253 775691.4347 1263997.344 1963427.612 1858412.533 1657686.169 1622126.539 1591400.553 1355480.945 1856395.554 2882188.942 2251597.836 1685557.074 2049100.678 2103617.761 2524379.044 3248416.825 1789884.82 756109.8457 1958644.774 1476032.916 1366160.648 1366765.783 2173334.678 1867279.722 1890943.184 1823138.328 1054000.644 2524141.534 1999328.844 2825545.006 2181802.024 2050581.09 1652013.184 1780770.207 1889871.289 1925361.525 2399203.264 1720959.741 2303456.043 2173324.352 425232.9968 745173.632 485518.2762 1111563.848 C13863 23-Di-O-phytanyl-sn-glycerol;Archaeol M+ACN+H Unique NA 694.7042 57.4 4 694.8161_24.7 0 0 0 0 0 0 0 233877.1513 0 287589.4212 561901.9113 0 1097856.662 814760.2306 755739.0297 550845.2227 582977.6667 0 601333.4709 1088894.87 675679.4477 745651.3358 0 1088763.093 0 0 0 2659081.579 360223.1047 3805959.855 0 0 0 233683.8357 554653.541 5729409.326 610195.5435 0 132984.7473 768790.7358 677803.3423 1061511.225 558423.5184 0 0 0 0 0 0 0 0 0 0 0 3846083.27 485289.1456 0 628471.0451 1296012.851 987121.3975 1631558.302 1123949.745 0 0 740993.6759 748156.3967 599360.7922 1051987.434 1332788.32 0 1210015.479 1006461.894 0 0 501320.4532 0 1197272.596 613474.438 0 0 0 700670.069 771842.3788 950955.7593 0 0 1278685.532 0 0 225349.6591 0 0 0 0 0 0 0 0 0 0 0 0 512174.0441 372664.2881 0 595104.5153 555062.8696 1527787.906 1423495.622 0 595004.3167 613028.2342 980629.1577 0 0 1332813.124 950279.0224 0 0 1260596.959 0 0 0 1521981.529 1008046.559 1152559.819 1517192.553 437704.1829 0 711855.074 3502243.912 425271.8573 3652378.052 1254070.181 699386.009 1238251.916 0 0 1006855.738 559355.9913 0 0 0 0 0 0 0 0 0 0 289891.8326 420508.8864 0 0 765982.2381 445621.4482 7096330.388 2563696.204 742981.0781 0 375348.7789 644341.7118 0 0 1515498.852 703857.4557 585851.9399 0 0 992559.1749 0 3687265.063 0 551000.2384 0 861381.5796 767810.8917 1945155.653 432793.9445 0 339062.0093 675937.9854 720458.1664 0 0 0 0 0 0 0 0 C05704 Selenocystine 2M+Na Unique InChIKey=JULROCUWKLNBSN-UHFFFAOYSA-N 694.8161 24.7 4 694.8294_65.6 30641701.86 25175893.58 23104650.6 28104604.87 43786987.46 44246801.67 39383622.34 42637946.45 42315438.33 48638862.4 44543488.64 47554039.38 41555895.93 43543567.76 41180321.05 47185788.56 39797727.64 38535033.59 48138226.52 42441348.44 40634163.2 49419108.19 30292974.4 44848065.54 41102592.98 43349544.26 42829828.37 39744179.02 47476417.41 48110763.97 44193827.75 44034782.84 42071207.72 46352479.16 47008622.97 41591758.06 40213529.28 44027053.64 40976663.92 42252165.44 45993191.9 47871539.33 48104649.64 47756596.04 42503857.79 41780292.15 17230200.21 16576743.65 22476710.46 22642382.73 24444694.36 24673812.72 34765658.04 36181814.4 49128270.88 43335426.22 43488352.64 46736588.93 47203656.04 41730803.79 46964255.04 46871602.12 55988643.03 38000251.26 44423556.59 43633694.13 41094803.4 42789259.75 41287374.12 41976000.98 47987471.67 46362283.24 30556000.29 30881515.99 42338950.64 48031027.72 45614023.34 35604832.19 41917461.4 45618250.75 44649754.38 45073168.26 44323790.4 43148459.88 45162761.05 41948722.14 45819615.69 45261058.55 43568234.56 45918061.51 40379386.91 42466232.05 35835547.84 37314285.58 21342744.71 22110748.95 20844296.67 21299307.06 24906249.56 25896338.19 30321311.69 29778976.09 49183150.76 43474708.18 42015937.25 46009158.43 43438135.4 49914928.33 50094463.51 35321914.81 45052864.37 40066384.61 51029749.25 42797545.67 42792445.67 42268672.05 47011075.99 46942821.38 44444932.61 46428758.49 31225774.03 30210809.5 44140515.62 42527956.17 44294261.37 42269985.2 44501625.16 46682690.11 48978203.53 41096523.91 47731940.19 41965388.92 43752586.44 40911995.48 45721213.94 41710743.59 40671439.28 41702969.39 44918590.37 47642786.75 35844604.86 35266994.57 23859891.62 23199096.93 21302151.64 23708841.55 28509202.32 27798878.7 30788068.42 31731936.99 46943557.66 40715315.11 38405553.46 41375173.67 44555259.56 43739536.21 47965523.13 46207420.56 44070271.6 42655038.93 47211908.19 49613687.65 46156938.4 46082222.68 51975890.75 42770153.11 41869180.97 30093169.3 31967456.74 46102768.52 43251415.02 48548770.65 36438439.72 41606011.64 45490564.16 47115245.33 45323542.77 42752004.22 35241816.46 42369568.41 43492919.7 44541970.43 45754511.58 41612485.83 43908681.25 35549220.82 37527275.5 27422023.09 27568643.69 24656978.63 34624869.83 C18754 Captafol 2M+H Unique InChIKey=JHRWWRDRBPCWTF-UHFFFAOYNA-N 694.8294 65.6 4 694.8854_24 0 0 0 0 0 0 151044.3722 0 0 0 0 0 0 0 0 285033.4671 0 0 0 0 0 0 0 250428.3284 0 0 0 882062.955 0 0 819529.1724 0 0 0 436847.7836 0 0 412859.8006 266995.2092 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 842749.4759 310013.633 0 0 299007.1325 0 0 0 0 0 0 0 0 0 0 0 0 221086.9575 0 0 0 56563.93882 566762.7542 0 0 0 733213.0264 0 0 495849.4409 0 0 598483.1871 0 0 0 683040.386 0 0 0 0 0 0 0 0 0 0 0 0 177482.3923 0 0 794827.294 861348.6421 0 0 0 0 151578.4467 0 0 444105.3188 0 0 0 375239.0177 0 0 587567.0605 0 766355.5629 0 0 0 0 0 0 108883.881 0 0 271220.1387 0 0 0 81674.21549 0 0 0 0 0 0 0 0 0 58957.61463 230028.6869 281788.8276 140019.7286 0 0 335159.641 152463.2238 0 0 0 0 0 0 0 184874.9707 0 221259.0373 208846.4767 252942.3314 0 978777.5502 352687.1618 358806.3979 0 206875.0723 506183.47 0 343549.6616 0 343526.7519 638348.7193 195218.6633 0 521461.3039 0 0 0 0 0 0 0 0 - - - - - 694.8854 24 4 694.9036_59.6 0 734419.1931 0 0 0 0 1359396.58 1431659.038 1199974.985 0 0 0 0 0 1427113.402 1333373.573 1271142.733 0 1248852.785 1900812.893 0 0 1365465.618 1431564.127 2573302.798 0 0 0 1201440.574 0 0 1305992.223 0 3272466.987 1415481.778 0 0 1235370.241 1059138.321 0 0 1148932.914 1127768.607 1272559.179 0 0 0 0 0 0 0 0 1087627.474 0 1699058.832 1587520.928 0 0 0 811962.8757 2121675.558 0 0 0 866065.2316 0 0 0 1000297.02 0 0 0 0 997921.2122 0 1256486.637 1024221.143 0 0 1471029.162 0 969540.7667 0 1764680.31 1395829.957 1152616.181 0 0 1540439.187 924022.5531 1092516.713 1113405.93 2817470.378 0 0 0 0 0 0 0 380143.1648 1019734.347 0 1189864.392 0 1545627.666 0 1876043.576 0 2388884.213 0 1289462.301 0 0 0 1704691.712 0 0 0 1643993.949 0 0 0 975997.9126 1420889.298 1041573.801 2086754.505 1254875.785 0 0 1579028.644 1406008.79 0 0 947453.814 1665061.349 0 1458226.379 1423004.438 0 0 0 0 0 0 0 0 0 890691.0578 1156695.045 1518078.643 849610.9564 0 0 1405716.835 1197847.789 0 0 1793557.578 0 0 0 0 2545539.698 0 0 1055727.566 687733.7636 0 0 1353567.632 1507070.189 1157885.661 0 747149.959 0 0 0 0 0 1336175.234 0 0 1521983.385 2082761.759 0 0 0 0 0 0 - - - - - 694.9036 59.6 4 694.9804_24.5 0 0 0 0 0 0 256465.8733 578802.6203 484500.7432 434632.4975 413466.8958 554532.7997 645192.8481 795540.5688 869157.5186 471099.2474 406337.5513 483888.6883 396927.6298 432030.0778 453205.5076 584009.1543 0 337509.7226 155845.1895 0 462762.0601 632381.4916 300518.6931 7904296.662 782883.0734 331938.6442 0 406158.0468 568192.7639 6443546.042 494702.3371 414981.5567 378301.4123 348999.0267 653633.0612 341237.6321 257788.0385 410212.0919 0 0 0 0 0 0 0 0 0 0 3154269.199 1331055.298 0 47007.21111 1397900.897 790897.0275 40769.16752 0 1465981.871 0 0 1071117.215 518110.4638 279188.5834 502707.491 276972.0378 1881227.223 852580.7839 0 0 0 1195431.452 1161811.468 410358.5506 0 1299263.429 1450333.011 0 1672787.003 1007304.221 1605355.789 542247.7666 1060327.889 0 1007370.147 0 0 1571447.154 3347976.399 444324.7959 0 0 0 0 0 0 0 0 0 1661889.954 452003.5397 559916.244 1379284.617 2902201.439 2846318.84 2164132.343 660386.7102 136353.6979 430962.8394 213408.6248 870271.2388 462368.8118 0 1579490.252 785167.3779 1511121.719 0 0 711266.9675 963298.9626 1525270.898 345296.1583 246065.813 397101.337 1426499.987 1262830.764 1050111.961 421530.0536 1979227.752 2826610.047 937304.335 0 0 3289027.359 730362.0044 688377.4331 0 0 0 0 0 0 0 0 0 0 350726.2515 256535.4463 322140.4712 229232.8744 628170.3166 439619.1146 5812624.516 8594635.814 663749.6983 386770.0886 362250.0219 327617.9959 0 320241.7889 658499.7899 415907.8099 464394.0809 0 0 796427.9189 583118.9146 1084555.226 458962.2844 621833.4341 531881.2644 978530.0313 701786.6201 980336.6167 659409.7433 571452.3236 522680.027 905583.64 515299.2087 230119.8996 163999.3113 0 0 0 0 0 0 - - - - - 694.9804 24.5 4 695.0895_23.2 0 0 0 0 0 0 0 0 0 429609.2196 0 0 0 0 291748.0049 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 460140.8815 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1798269.413 0 0 493296.5665 0 0 0 0 0 0 0 0 0 0 1061196.227 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1099010.361 430726.7732 0 0 0 0 0 0 0 0 0 1015656.214 0 0 0 0 0 0 0 230700.1987 0 0 0 0 2771165.979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 694955.9454 0 0 827094.6917 1132406.288 0 0 0 0 0 0 0 0 0 0 368894.421 283397.4853 40177.44381 0 0 0 0 0 0 0 0 0 1429376.585 0 1423566.3 0 3544990.533 0 0 0 0 0 0 0 0 0 C01185;C07933 Nicotinate D-ribonucleotide;beta-Nicotinate D-ribonucleotide;Nicotinate ribonucleotide;Nicotinic acid ribonucleotide;Dantrolene sodium anhydrous 2M+Na;2M+Na Multiple InChIKey=OGCWVIVNTBZPBW-BHRXDNSCSA-N;NA 695.0895 23.2 4;4 695.1294_60.9 0 0 0 0 0 0 0 0 0 0 0 0 0 718925.2682 373801.2299 0 1150487.906 0 0 0 0 687111.3369 0 3076856.707 802466.483 0 0 0 0 0 0 503962.9704 0 0 0 0 920772.8677 0 1234393.668 0 839554.2559 0 838227.424 0 0 706482.7025 0 0 0 0 0 0 543167.7393 535731.0941 0 1304695.392 0 1489674.381 0 1913275.712 0 0 0 790379.3717 413234.3127 0 1082128.43 907470.7223 0 0 505047.6908 0 828100.0848 704384.1291 1251252.741 0 0 0 794741.9786 0 492417.2992 1942535.897 332244.5289 935845.9707 1524938.283 0 0 1371282.365 0 0 738108.7835 1517720.325 0 1114438.778 0 0 0 0 0 0 878136.2835 609704.4291 0 0 647962.2431 292829.996 0 0 0 0 0 638703.2343 685915.8204 1690399.658 0 1769104.212 437411.2328 0 2339297.711 1138783.606 558320.1433 620472.0593 1634987.657 1613268.631 476274.1382 582897.4493 0 2315866.648 717539.3724 1146898.305 802234.4438 1433632.36 0 588958.8314 0 513166.1884 1688256.794 787982.8275 803933.1125 0 0 0 0 0 0 0 0 0 714095.7098 288902.2107 369303.3204 0 1052397.667 753186.101 1024897.812 2110289.6 0 0 1683358.676 0 912289.873 656138.7966 880979.8874 2436265.557 0 576280.9078 418519.6675 304504.6452 468933.0408 0 465631.7389 0 468534.4436 0 1189590.411 1228075.851 1346490.434 0 0 1009602.615 2860116.877 766655.1586 862252.5216 0 666780.8124 919302.0089 1712482.021 0 0 0 0 - - - - - 695.1294 60.9 4 695.1462_24.8 0 0 0 0 0 0 347132.7768 1471204.347 1829332.276 1022714.367 1507269.218 724916.2025 0 1249787.806 964978.5541 0 851676.0859 0 1218274.874 0 617845.0467 1171473.897 0 0 0 0 0 0 0 2345282.688 831103.7187 1227121.91 0 717840.0467 0 0 1628111.433 0 676538.6538 993713.3742 808652.9216 0 611421.5532 528321.454 0 0 0 0 0 0 0 0 0 0 2438966.565 1343947.517 0 711855.3423 0 0 0 643619.809 0 0 0 0 964818.6681 0 0 0 753874.3865 0 0 0 864894.5233 0 3144328.417 0 0 1756936.404 930529.2829 0 893991.3937 0 921497.3301 0 0 330191.3559 0 0 728168.1365 1282554.245 0 0 0 0 0 0 0 0 0 0 489225.7319 916743.1724 1076026.32 653517.6908 1015664.784 6455123.783 2147201.626 0 0 0 1309750.805 0 0 0 1171370.318 1277209.129 1351980.569 0 0 0 678037.1009 896642.1339 1458762.231 0 601102.4178 1408504.53 1024673.385 1608588.702 0 1005560.95 0 607477.0107 961722.4601 428882.3462 0 886557.0163 1330562.905 1436558.07 0 0 0 0 0 0 0 0 0 0 217689.1883 1743449.091 646910.2161 1193494.046 569156.6307 0 2968291.556 0 909873.6654 1129275.955 0 747623.9285 0 3679538.766 0 0 1155323.483 0 0 0 382618.8309 0 2271579.675 0 1359708.417 0 1233856.277 1059331.065 0 959091.8182 1039083.249 1060186.966 1389713.694 510254.1996 0 0 0 0 0 0 0 C10993 Flumipropyn;S-23121 2M+H Unique NA 695.1462 24.8 4 695.1922_78.2 4935530.909 0 0 0 5799520.639 3706455.492 1256915.869 2186493.031 3542917.111 4566868.202 4994583.342 5723528.068 4239517.581 3544875.353 2693326.648 6678384.225 3984737.797 1211881.708 3148604.947 3588361.158 4033228.601 6413353.687 3217103.411 4041509.978 3369103.9 9605525.871 4020558.859 3855771.561 6185992.308 4944132.791 4521739.544 3446536.789 4648123.982 5873582.955 4702358.603 4125262.088 4860061.981 6360198.853 3512885.91 4410387.559 6003728.891 7933137.989 5519601.198 6516525.412 7859949.614 3456972.021 329586.1564 502495.1809 0 821185.3629 462344.0443 696551.4997 835673.9047 837744.2037 3721720.405 1589853.552 3585678.591 2919632.69 2687697.947 6758567.59 3616171.112 4653137.443 8297919.668 4531637.437 4851165.713 3058989.469 1749488.074 7831610.567 5104096.857 6768056.608 4340516.969 2948192.962 769106.9565 1112844.503 5874815.813 6136404.571 4439573.496 4149605.573 3106346.67 5806320.167 5976489.066 3898090.436 6307282.361 9982979.69 4799884.531 10327755.49 5205624.514 4076732.292 3838752.223 7153638.697 2524183.834 5192128.065 3161099.065 2912195.328 447738.3158 462794.1479 369047.8671 370206.0449 1096633.787 1097568.816 884406.8145 623294.1788 4714486.889 2280985.454 6842909.06 3047751.02 5358309.445 2881549.799 3778629.951 2820422.035 7613131.31 3296977.092 5453454.451 4612748.168 3704012.053 3613959.533 3487535.916 4641642.355 4876197.379 4976418.588 746487.061 578816.8409 5775630.056 5239152.074 8153126.782 5298530.396 5357635.919 4237856.404 10737274.86 8705630.841 5162794.37 5081157.11 6836570.203 2765655.06 10280136.44 3290545.529 3461274.031 4930479.894 4638400.656 3017601.821 2204703.842 4648164.963 736282.4865 594948.9139 397084.6369 675376.4142 1131791.645 1533030.744 753385.2713 775851.9338 2897680.473 2067470.603 2323131.322 1869236.987 4318798.018 4709464.338 4731666.234 8721330.047 4015942.082 5677993.489 5480341.572 8099380.964 4028389.155 4806573.407 4514003.344 6884581.369 3512369.243 1102245.427 744618.2445 5408522.132 5351419.845 6304756.9 2092500.317 4417080.492 7505984.844 9430560.284 5202521.416 4154010.244 10210279.91 4314585.101 6474655.31 5181873.547 5207299.047 4853433.494 6848965.228 2521110.786 2380570.558 1271989.466 774288.5054 615193.6731 3273344.857 C10523;C10529;C18363 Psoralidin;Sojagol;Firocoxib 2M+Na;2M+Na;2M+Na Multiple InChIKey=YABIJLLNNFURIJ-UHFFFAOYSA-N;InChIKey=GSAVLDZAGYKJSO-UHFFFAOYSA-N;NA 695.1922 78.2 2;2;2 695.2882_23.9 0 0 0 0 0 0 65078.53061 2190052.502 265955.1806 484126.252 340596.8535 328602.7967 457929.2309 156919.4196 774844.8419 192535.4297 215373.8398 134474.1385 284074.2319 155599.2154 249309.4584 388148.0959 0 245963.8793 0 0 383079.0476 522683.6713 273030.78 0 801083.4928 94747.28695 0 249198.3253 313133.9278 0 172575.9841 119183.7342 64707.12137 309764.8188 200824.987 370856.9325 80716.09031 132221.4292 0 0 0 0 0 0 0 0 0 0 409467.4295 0 0 308033.3807 250896.2278 164430.4466 453038.346 652282.281 735971.3255 0 432742.6301 736713.4979 228551.7789 0 737320.7298 0 1132344.679 381847.147 0 0 1120030.015 121706.2813 196508.4863 316420.6033 0 0 808173.2283 163731.7925 493754.5976 427414.5071 753282.159 1299962.962 933875.9767 0 489004.6943 0 274358.3209 174040.5668 0 0 0 0 0 0 0 0 0 0 0 665168.2441 732491.4237 0 196031.6775 636472.3189 600058.3476 0 0 0 569354.1231 549773.6557 453672.8283 353698.5295 0 1127488.874 272757.9243 945735.9744 0 0 126890.2825 208192.5442 238370.3126 0 413260.3184 0 840479.9567 350045.8448 1121803.508 428920.3579 483534.9938 1077053.83 610228.5237 88779.55105 0 0 474452.9475 411786.6023 0 0 0 0 0 0 0 0 0 0 189503.8314 234001.4316 176151.7214 205512.0608 222367.9308 190386.8463 0 0 274046.48 214651.5895 304816.4308 308266.078 0 192177.1598 283414.6978 321132.5107 227564.2954 0 0 222187.0447 446938.7989 520876.856 437602.131 292260.3344 233101.7813 375946.7378 211020.865 439685.5719 299419.2941 323682.1252 553068.082 499883.3596 353469.8224 312735.2651 173768.3653 0 0 0 0 0 0 - - - - - 695.2882 23.9 4 695.3136_23.4 0 0 0 0 0 0 0 0 1556697.956 0 0 0 0 171657.7046 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30513.09808 0 0 0 4994364.735 0 0 534554.6279 239803.578 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2747140.692 0 2422739.425 0 0 37573.69095 218455.9509 0 0 1206718.471 175709.1039 574052.1253 0 0 0 0 816631.6007 0 0 0 0 0 0 0 0 80134.14913 0 0 305208.0825 29214.96358 140236.4262 944935.5223 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1714651.934 0 438121.2376 0 0 0 268147.9679 0 0 567442.9596 0 0 0 0 0 0 401897.1474 0 0 1160592.995 0 0 553061.5766 0 0 194602.8369 2039318.414 965430.0313 0 0 183990.226 468948.6397 108362.4339 0 0 0 0 0 0 0 0 0 0 169102.3341 0 855505.6326 0 138873.7088 129574.0674 0 0 219086.1277 382513.0043 0 0 0 171743.5856 587826.4045 575332.4247 206841.9383 0 0 178645.6943 231949.9074 196662.8601 192900.635 420181.8361 515422.9483 0 0 377824.9514 222428.9364 307858.6831 0 0 148034.272 358071.9651 0 0 0 0 0 0 0 C08698;C13759 Mesaconitine;FPL64176;Methyl-25-dimethyl-4-(2-(phenylmethyl)benzoyl)-1H-pyrrole-3-carboxylate M+ACN+Na;2M+H Multiple NA;NA 695.3136 23.4 4;4 695.4812_25.8 1469125.737 0 0 0 0 0 1413917.172 1890706.77 2848871.39 1909350.829 2415242.053 3167896.244 3602433.25 3085289.864 3341288.245 3001673.326 2395049.821 3009026.224 3313894.353 2468697.702 2329190.48 2557046.505 0 3129849.793 0 0 2647874.335 5323171.496 1595794.932 24779232.01 3282811.528 2500632.076 0 4575199.275 4010767.724 14142761.52 3298124.894 4746549.795 1930489.609 3136214.648 1949281.935 1494516.314 2426021.595 2353978.363 0 0 0 0 0 0 0 0 0 0 8805207.875 9256086.602 0 2102899.343 2449232.468 1771417.948 3410584.797 522957.652 3496709.889 3018609.016 5687275.13 7734758.002 5477437.605 2916348.851 6209378.681 0 7579830.877 7476148.64 0 0 2343247.925 2714840.316 5762281.821 3485831.771 3331678.507 945829.0106 5361854.155 988962.1267 3973196.257 5430550.161 6310116.253 3621942.505 3160052.093 10433590.24 3447077.442 3087804.176 5912174.718 3685068.639 0 0 0 0 0 0 0 0 0 0 3129209.335 6118469.85 1832651.18 1287952.042 1020075.688 6774933.813 8807681.426 4249033.252 2931938.006 1419227.773 5571864.362 2611363.184 7090528.088 3787165.251 3661980.627 5732704.562 3522784.963 5605676.789 0 0 16166305.97 3652951.692 2345793.567 3487164.258 3965037.758 5949306.218 1644186.175 2195735.161 4058670.615 3648294.629 6288286.679 6769675.859 8498743.344 3729092.388 2499966.054 4469409.625 6647161.931 4483784.312 0 0 0 0 0 1060508.26 0 0 0 0 3604939.249 2362624.936 2113976.193 1983804.538 3478138.601 1688239.357 15947369.12 22997407 3646922.892 2516535.868 3503299.398 2746364.39 0 2509164.482 4846752.68 2518328.993 4482254.513 0 0 3325901.985 2526183.205 5321145.954 3080653.688 2222083.932 3114743.473 4668102.277 2358312.748 7254082.497 4264589.774 3378864.33 2821679.56 3264125.012 2605622.144 2438654.792 1359867.999 0 0 0 810184.5465 552035.931 0 - - - - - 695.4812 25.8 4 695.5021_54.9 1103586.462 5786939.428 0 0 644160.8098 835282.0045 326807.8298 412010.9544 827468.358 768159.2776 659704.8261 344510.9788 0 0 0 752140.3733 358804.2634 283826.7787 1354794.558 275382.6275 414931.1729 2742094.65 281052.558 1300058.448 556751.3799 712213.1524 280909.9862 0 299999.3232 0 441075.8377 360044.7172 1303999.992 457766.2262 1434158.036 0 372597.888 623285.3722 295019.8513 0 1930264.963 707640.8403 263386.0402 1072943.538 1094774.813 774496.2122 940714.1182 1013687.165 110366.4358 3505483.017 505583.3315 0 948589.6377 439696.6502 606946.6101 802625.6362 572199.1002 1723096.199 646432.088 1655952.871 481182.9529 813915.0164 1582063.834 966176.0824 226393.766 1035275.276 353153.1196 1266801.259 971205.4969 345280.6099 1328510.857 1103372.485 684419.1482 1122455.775 1044893.949 1069351.547 1415242.083 170951.6792 328054.7789 172212.0982 150732.7854 1122840.283 1288449.404 801214.6209 366808.6543 361992.7156 704822.9076 423967.9794 916462.001 1178946.692 443188.976 358570.186 2090248.799 1725974.821 0 0 0 3174886.188 138900.4421 0 515700.7449 285901.0126 334507.5896 390208.4574 672289.8713 1399632.955 1869007.058 498394.2957 697942.1537 0 1043534.719 1756642.375 1736388.092 0 0 850896.3706 734740.1906 922129.7533 1166310.512 382811.1129 529730.2811 320838.3634 387834.9222 676521.3455 347805.228 335138.566 424495.7464 478185.847 429996.4027 1597634.024 1236806.214 1865626.621 2423936.435 1389651.846 1554572.636 0 327116.0286 850426.1746 462035.9469 440933.5187 445957.0388 297950.2895 1124688.34 0 0 367031.4837 419382.6399 70305.60857 0 275575.5906 987177.4994 678616.9609 1827593.16 386782.6263 327620.8045 1134216.75 0 0 1009615.452 279530.2049 320190.4729 3089414.16 0 1214253.212 950482.9868 805881.1948 316527.6534 246666.6918 211079.4076 461689.1608 436255.2718 2343584.2 0 2238193.252 1446660.811 500810.3443 467841.7851 1955264.315 469198.3653 1215824.129 353073.6159 1620602.828 1386004.823 288429.9439 691474.6742 715185.029 835271.8202 214540.6235 836036.3224 736899.3311 543514.5902 - - - - - 695.5021 54.9 4 695.6849_24 0 0 0 0 0 0 161430.5171 481968.4433 305824.8465 222793.5184 375564.8143 336784.5179 410966.9341 344971.7225 414536.9436 494919.889 299698.0992 295487.8697 327955.54 789541.9795 434584.657 456821.7518 932700.3969 429101.2363 0 0 368813.6389 654947.7017 266541.2798 0 883677.8753 647922.3682 0 326425.0182 544592.4682 0 254612.9434 519796.0467 227306.3832 348275.8582 405483.2545 263729.4119 381988.5014 327876.0627 0 0 0 0 0 0 0 0 0 0 428732.5243 253765.3803 0 405373.4827 471537.5192 391122.1399 457721.6561 194686.8084 531803.0424 0 266623.9242 1678455.69 955043.4608 307714.7487 653557.5659 102812.7627 892466.3274 1005646.318 0 0 200946.0507 425976.3737 1042535.81 829556.2135 557688.0363 194558.8261 458819.6993 0 1042719.289 526784.5492 988573.7004 1672597.383 651630.7522 276235.3411 473100.4894 185171.3783 259227.2814 276687.8096 0 0 0 0 0 0 0 0 0 0 167422.6471 319878.1844 109195.9851 183453.2856 490813.5799 640313.3089 791317.9288 411870.76 483318.8739 0 427483.208 213907.4614 513044.4037 382004.9835 475956.34 560908.5244 876728.2529 962416.0957 0 0 404113.8349 592400.3142 686181.6746 491603.2121 242794.6975 303386.4312 557376.429 317370.3159 421365.4709 119728.9475 500117.0452 792257.1577 367613.958 233573.6805 94488.55419 515761.3674 1092410.464 663998.0248 0 0 0 0 0 0 0 0 0 0 250026.1831 163728.4806 411741.5467 238945.3578 298284.3044 209321.0609 176882.8058 0 521782.208 593810.6923 392352.341 485955.0475 0 291675.5319 407851.2244 1100506.586 914039.7315 0 0 445312.3311 449996.2922 668249.6679 638397.7256 490685.4059 397327.7099 793833.7107 325489.1562 1158761.842 458413.3401 509348.2625 313093.1969 505516.2761 373789.3336 489445.7014 193953.2297 0 0 0 0 0 0 - - - - - 695.6849 24 4 695.8089_24.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 869252.0348 0 0 0 0 0 0 0 0 323941.0326 0 0 0 480256.6242 0 0 0 0 0 488380.2064 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179874.2271 0 1923034.07 0 0 0 0 1402100.057 0 0 0 1161792.409 0 0 0 0 0 551573.2114 0 0 0 0 167449.9873 0 0 0 0 0 0 0 0 0 0 0 0 175458.7762 0 411426.2638 0 641710.8828 0 0 524841.1567 2056842.26 0 626199.2207 0 0 0 230526.2108 0 0 0 977594.7276 0 0 0 0 0 0 0 0 0 1346178.98 871949.1367 1617700.631 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 581452.8438 319243.9922 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402088.3457 2037966.416 566660.9898 430096.8613 0 0 0 1319695.498 0 0 573807.652 395464.3353 0 808077.943 0 0 0 0 0 0 0 0 - - - - - 695.8089 24.4 4 695.8321_65.4 604021.0204 0 807624.1741 0 740924.3043 717813.2154 741689.2668 725365.7148 776421.0924 3092124.25 788401.9674 764227.195 758350.1042 959368.9335 748652.1799 769068.3524 707194.7448 1818415.445 867071.0817 766073.7968 649245.9313 776251.4295 636687.2025 741193.2348 742047.2627 0 825194.2333 721771.4727 822301.6999 5445371.475 762845.2023 768304.0021 744267.9799 871841.8438 735239.4233 0 733335.6891 804499.0301 727313.7267 719865.2899 775852.0125 860848.7477 730956.3273 876329.3923 684227.3031 1020974.325 563348.136 594747.5085 471544.8878 0 0 0 362654.8413 1826473.785 1180674.292 981657.4745 682061.1215 1998224.141 1013896.6 903504.6436 1047326.96 922735.6901 1259007.285 1862077.901 1213168.401 790279.322 785508.4788 1052060.392 750069.7575 571058.7806 930924.686 765751.7141 888074.7167 921744.3077 1043752.273 1194895.264 1923490.447 462327.6603 851020.4457 1059004.992 1097303.659 1271207.097 1092468.824 3192074.003 811147.5771 678025.6931 873016.9274 1086074.555 772938.4982 1005431.947 978414.5612 656262.5358 334044.5494 809727.9411 0 0 0 135784.6244 1661429.804 304670.3895 553481.088 0 865066.7543 1128725.042 837604.5092 932150.6088 836648.446 1024928.358 774014.3203 2226511.124 2282541.322 682111.9435 948106.8402 688570.6278 819908.2916 618834.7369 715032.7964 910708.3836 810405.854 862371.1938 720573.5621 495500.1296 768279.4077 1108678.523 748119.9212 1077973.487 848945.2291 653213.4029 712512.3104 786081.257 763086.8349 1101852.084 703073.9364 2592993.894 763594.4532 849325.2092 727783.4039 845335.6623 1279485.217 725814.5493 998714.1301 786138.4741 238364.1006 277239.1981 1880545.814 373423.3262 404286.0515 518839.4798 668341.2686 607875.3418 748341.9356 774956.7104 873836.1815 638668.1521 718183.9815 744683.1682 5206669.454 0 761402.6882 774877.6608 846257.3528 890392.3323 0 1032250.199 901233.0205 1007867.786 964118.2168 675776.4995 1688021.893 867446.8649 793358.0549 826191.3992 687405.2245 776125.5907 873418.0969 846929.0988 1163972.501 778796.0623 621481.3611 840632.5337 886962.2818 789742.8526 1073895.994 830460.4296 863285.3419 703489.1856 713124.455 459631.3201 483433.3341 402797.4595 659051.3582 - - - - - 695.8321 65.4 4 695.884_23.8 0 0 0 0 0 0 0 0 0 0 447529.6685 0 0 0 0 0 0 143934.9671 0 0 0 0 0 0 0 0 133541.4536 0 0 0 772086.1452 0 0 0 0 0 414581.885 227151.6157 0 0 198508.9401 0 0 0 0 0 0 0 0 0 0 0 0 0 435345.0666 0 0 0 196042.7295 0 1311516.882 0 0 0 294648.4616 610061.1817 0 290545.3 0 0 0 161418.8155 0 0 197213.6024 0 475676.3474 0 0 0 302963.1179 0 0 0 0 0 390700.8884 0 296974.158 168135.8322 0 591168.5464 0 0 0 0 0 0 0 0 0 1528173.958 0 0 150313.7286 0 231144.2094 0 270092.2918 0 267605.6588 300172.6952 295035.3775 0 631003.6012 316021.1308 378624.2635 214837.8788 398584.5298 494788.4214 0 0 0 0 0 197909.437 0 324788.3365 0 0 0 158191.6628 328338.1753 520724.8756 203498.0612 309135.4121 192315.0479 0 344769.6858 104216.7203 0 0 0 0 0 0 0 0 0 0 0 168372.5459 0 255197.0537 171175.246 0 0 0 348360.0987 271120.0757 0 0 0 0 0 0 437071.8104 62652.96531 0 303524.6545 373239.6116 437511.2391 355927.1741 0 0 358476.3852 202171.7915 397401.2638 0 290389.1759 235255.2052 0 242246.3213 0 0 0 0 0 0 0 0 - - - - - 695.884 23.8 4 695.9777_26.6 0 0 0 0 0 0 868267.4851 1317446.362 1995579.709 1244703.127 1540621.087 1593658.116 2388415.857 1884172.628 1766573.812 1635088.449 1525733.83 1462837.078 2178751.958 1776788.917 1400973.849 1913338.081 0 1823586.43 0 0 1343065.677 2881612.329 1115269.075 9109377.47 2643295.708 1952831.662 0 1422295.774 1802601.274 0 1639196.059 1625587.561 1271677.382 1709479.065 1413110.738 1449284.612 1348245.38 1236627.219 0 0 0 0 0 0 0 0 0 0 2841684.313 1000272.017 0 971886.7296 2261827.689 1840029.57 1657805.999 903372.7294 1346997.463 1118906.584 1929329.866 3089078.095 1872436.214 1901714.777 3001806.615 240880.0675 5296010.24 2143702.917 0 0 1334414.528 1978147.767 2110090.124 999842.8695 2684860.458 0 2159155.473 2219637.448 3401710.103 1609434.411 2735768.713 1776692.548 1739178.236 503251.2665 1003088.522 955928.2643 1186479.374 2449888.64 0 0 0 0 0 0 0 0 0 0 1132133 2739282.974 1081933.901 0 3000163.746 4503766.479 4742907.294 2562170.201 861849.8085 550063.5016 1618540.896 1107793.448 2352589.036 1675287.717 1237433.464 1802591.283 2295547.867 1823398.976 0 0 2545863.624 1894431.181 1816581.675 1828439.249 1099108.403 904700.1712 2678268.906 1130392.967 975078.6983 1286678.102 2940132.126 2751142.478 703196.6971 1267411.314 732592.9279 1536056.449 2350953.553 1968673.232 0 0 0 0 0 0 0 0 0 0 1822708.521 898310.2956 532060.7937 439718.4551 1557163.256 435440.2958 3830856.138 5187392.265 2151546.264 1104434.146 1399210.001 1055850.979 0 1308125.461 2996715.937 2230070.157 1177945.099 0 0 1523646.293 1250108.802 3571468.428 1485961.615 1600344.187 1683217.892 2691676.425 1448968.818 4090712.099 2218943.475 1982708.667 2557113.848 2601899.431 1189430.045 1199706.481 225548.5252 0 0 0 0 0 0 - - - - - 695.9777 26.6 4 696.0536_23.5 0 0 0 0 0 0 0 45701.01674 58326.06815 0 0 195710.7649 184805.0954 387371.9665 0 0 0 659566.2503 335604.3205 0 93645.1056 0 0 0 0 0 62828.28531 450163.8755 0 0 270546.7217 721187.3287 0 0 127922.2249 0 1113416.958 0 403214.2973 557027.2637 0 0 0 84027.51431 0 0 0 0 995744.3605 0 0 0 0 0 540869.6238 0 0 0 0 0 0 0 0 0 0 122463.4809 143870.3217 246765.4425 101540.4082 0 1774870.657 143118.417 0 0 0 820465.1694 349282.7404 744002.5472 245714.9401 0 0 148885.5586 520028.7155 544697.5512 290789.1457 236056.01 553680.0609 0 108154.8455 0 208186.5023 181053.9361 0 0 0 0 0 0 0 0 0 0 0 0 0 305839.5725 1647798.385 770500.997 0 519546.087 0 0 43470.63497 0 0 0 450160.3837 333848.6848 356470.1522 576979.8284 0 0 684543.2159 881755.2118 147119.0559 20137.37704 313165.726 454559.9182 0 0 0 0 26709.28391 0 0 698974.2297 0 256845.5656 272526.0671 385631.7437 0 0 0 0 0 0 0 0 0 0 614966.943 361581.2635 672617.7929 98363.634 130670.1341 0 0 0 514780.9035 462355.3751 0 0 0 197705.7938 341758.7438 0 0 0 0 0 0 430383.4219 0 697560.4582 114360.8319 0 0 683066.7241 0 1293060.91 214196.5386 302373.8863 156748.8133 0 233368.9838 0 0 0 0 0 0 - - - - - 696.0536 23.5 4 696.083_23.8 0 0 0 0 0 0 0 0 299201.6249 0 0 26662.04887 232537.9198 0 0 0 0 0 605933.5774 0 0 0 0 464141.3594 0 0 358732.2926 66292.96101 0 0 638183.2144 285431.4179 0 0 120190.1504 0 0 0 0 0 264661.5128 0 0 1079458.03 0 0 0 0 0 0 0 0 0 0 0 974552.459 0 127449.402 0 0 1947044.424 0 0 0 0 52832.10847 227363.812 242536.6844 0 0 0 116593.0601 0 0 0 511111.0504 314895.6135 208007.8745 144903.2102 46309.47109 410029.3077 0 1388317.455 131125.8377 474541.739 834875.8689 0 466135.6183 933965.6877 0 0 205840.5316 0 0 0 0 0 0 0 0 0 0 0 0 126361.4331 250851.1466 0 747281.5276 584974.6845 0 478509.8757 0 231358.9735 306414.0282 0 237571.8378 147504.3391 99462.90601 784990.4295 706148.1535 0 0 126156.7709 1162269.78 107114.2277 59236.2557 224678.118 0 1535918.056 0 0 0 337341.3109 629404.4489 86138.96262 0 40483.01624 54765.03558 0 324129.9243 0 0 0 0 0 0 0 0 0 0 109755.453 134777.1318 242949.3722 227809.2947 541082.6962 0 0 0 382751.8383 472327.0186 121670.422 0 0 1546979.16 0 229490.9236 785157.1235 0 0 259326.8339 415293.3075 598378.4847 165328.4387 163615.7939 414191.9056 214679.8309 0 827775.77 358206.7745 238999.3863 337923.7514 203692.2228 465025.0166 0 1442639.343 0 0 0 0 0 0 - - - - - 696.083 23.8 4 696.1521_60.9 0 0 0 0 2535104.516 3136722.833 0 0 0 0 0 0 0 379382.0971 0 0 1576054.233 0 0 0 0 533629.6231 1000911.846 0 2428759.774 2508773.322 302090.0561 0 498137.8506 0 0 514853.6545 778212.1186 0 836189.1495 0 0 778978.4735 0 796868.3616 658891.3923 1827157.089 695141.7955 0 2605652.561 2296216.255 0 0 0 0 0 0 1916675.909 3066848.739 0 0 0 625823.8111 0 0 0 0 1504323.922 0 447935.9282 2886384.637 0 2444405.987 0 0 0 645493.4837 2811828.165 1918423.834 504844.6609 0 878902.1469 1383996.214 453343.5696 0 0 699670.1889 0 0 766546.3596 0 658035.648 677525.1853 665008.243 1572217.477 1021112.939 856689.6859 2418557.389 2748077.574 0 0 0 0 0 0 1325787.101 2098111.458 0 317068.8889 981354.621 1131994.14 0 571385.0915 0 0 1962060.134 0 0 0 308213.5733 631282.1245 0 0 610924.1353 253866.507 2988593.098 2659479.141 0 2172725.14 0 1550184.997 798930.2526 1030925.418 0 0 868129.0419 0 1403709.773 836900.0503 0 687359.3343 1803039.88 891948.3114 0 1839141.149 2539644.354 2590165.473 0 0 0 0 0 0 1398762.014 3342053.054 1908604.13 1974552.056 436512.6846 633822.8402 0 1101357.685 0 2128375.455 488784.8982 1628429.603 0 785489.967 1071642.897 1198673.085 0 0 589018.186 1802829.103 1566227.225 1852899.024 1291793.274 1459006.252 0 945248.0331 0 1407298.576 2489315.517 1591709.389 0 533576.203 0 1117095.522 661901.8053 0 1032423.192 2468382.673 0 0 0 0 0 - - - - - 696.1521 60.9 4 696.1926_23.8 2812194.085 0 0 0 0 0 792726.1538 1395990.403 6350974.212 0 904025.5363 0 1388095.51 3941539.905 0 1016400.885 800319.3161 0 810390.126 0 0 0 0 0 0 0 164005.6946 242884.1113 0 0 699392.4744 694915.9193 0 0 440961.6008 0 0 0 0 0 0 0 4576000.447 911458.9587 0 0 0 0 0 0 0 0 0 0 3820705.153 1089902.737 0 605084.0554 0 0 84681.91028 0 0 3156412.198 5357200.327 1693874.483 0 0 0 0 1217550.058 1153613.842 0 0 0 0 1354451.993 884447.3845 0 0 0 0 0 815916.9662 0 0 0 687942.7818 661602.7809 0 2726493.259 0 0 0 0 0 0 0 0 0 0 0 701908.3234 0 0 993969.3031 343832.1776 391021.6338 0 915809.4948 2038450.938 0 0 1746119.405 0 0 785529.6873 0 0 284800.938 0 0 1195008.393 0 684681.7086 0 1066845.233 0 0 180126.8417 280074.3199 0 6461291.403 393747.364 2615649.543 203129.9854 1830025.456 1074249.797 0 0 0 0 0 0 0 0 0 0 0 0 127516.9699 201626.7832 2411.769643 92638.21367 198108.649 0 0 0 166509.0591 167220.6822 0 0 14493387.01 6924771.163 56763.85552 0 0 0 0 0 236648.2832 200637.4677 129509.431 119822.0518 89616.7907 270682.8985 40983.75803 194371.1604 0 600536.6741 288312.7971 97098.38953 11402.36167 54130.93354 16078.70669 0 0 0 0 0 0 C06787 Dexylosylbenanomicin A M+H Unique NA 696.1926 23.8 3 696.1937_77.7 4723301.195 0 0 0 3443423.774 3424851.072 896464.6658 1878024.879 4177911.722 4563294.689 7426776.362 3968720.89 5501108.688 2596330.884 2627894.388 9734861.095 5499253.194 2423031.254 1993297.763 2583469.792 3666750.679 6036676.043 3767020.408 3017634.548 3252514.717 3880275.577 2998085.165 3416779.876 7489144.548 3896033.867 3255029.488 2372238.453 5391849.4 6414017.979 7963802.371 3720112.883 4000051.787 5094501.5 6903643.429 5263908.816 5277398.014 5431647.663 7175019.109 5601645.211 3608209.114 3426329.501 0 0 0 0 0 0 1022317.131 962773.3717 3144573.318 1375689.791 3170556.52 2334305.307 2551766.068 4544930.971 4359873.649 4077608.256 7887136.188 3652121.586 4323031.998 2565494.936 2131891.395 5541970.164 4283881.728 5138921.744 6352960.274 3477359.418 0 1072876.414 4762369.634 4120040.931 4140405.768 3277232.027 2374342.845 4307162.301 7030200.662 3789740.979 6233706.089 11890886.25 5924610.302 7853796.417 4905657.204 3271986.323 4764425.069 5923007.302 1988340.529 7230073.745 2788797.657 2688627.033 0 1094338.257 993416.1333 0 0 0 0 384722.9559 3623161.683 3549688.453 7438491.965 2831839.475 3811511.017 2196496.699 7720856.432 4539616.152 7604683.02 3807653.252 3282981.685 3910860.585 2696914.404 3948008.538 5210338.6 3072945.046 3656118.165 3924745.122 362958.1712 0 4605878.684 5819561.621 6737087.369 6525264.146 5235426.425 4621480.562 10931802.75 6577025.667 5229405.054 5434104.819 5670401.529 1907981.527 9524733.15 2389736.947 2431314.909 4565023.958 3138994.664 2448904.999 1795601.517 1846533.346 0 0 0 0 232170.466 492733.8714 480904.9836 0 2512352.147 2413653.232 2177236.303 1508802.852 5277992.841 4548080.356 3876193.898 3802372.383 3370171.287 4870988.831 6468129.586 7986645.506 3959731.948 4286794.708 4174716.787 3630155.261 4125598.742 0 428353.5854 8460273.994 5126336.369 8520538.809 4576160.678 4023812.364 6003062.208 8639265.945 6572345.384 3322047.676 7312079.873 2446149.222 6544743.936 3860931.166 6066800.01 4787444.23 8365821.405 2039623.432 0 455854.1485 387431.926 0 2711277.33 C06787 Dexylosylbenanomicin A M+H Unique NA 696.1937 77.7 3 696.2833_23.9 0 0 0 0 0 0 0 0 0 2203995.014 0 589318.3141 423927.9708 0 0 0 153831.2722 0 0 0 0 0 0 0 0 0 0 167128.6252 0 0 0 686698.9682 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 99826.99996 465044.5587 0 0 704795.7278 0 0 0 0 0 559739.391 256925.3714 0 0 200049.5049 0 602114.9608 2938142.113 0 211070.3553 0 0 0 403423.9927 127700.3204 0 146103.7672 0 59053.17315 0 0 135254.7414 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358040.8091 599300.9666 0 0 0 1169519.992 157271.4535 0 0 0 0 0 0 0 0 0 0 0 406581.949 430095.7831 83903.40015 0 0 0 0 0 0 0 1200683.832 0 0 0 0 0 0 0 0 0 0 0 0 0 0 776407.8464 235186.9867 286485.2844 0 0 0 0 323190.5029 284830.8375 260952.0898 0 0 0 0 312587.4943 0 0 0 334160.8347 1126735.258 582959.0521 2595236.711 492185.4411 1097809.981 968209.5304 358960.5019 0 346973.1298 0 494266.6494 209608.1565 168339.1268 0 0 0 0 0 0 0 C09134;C18071 Mezerein;N1N5N10-Triferuloyl spermidine M+ACN+H;M+Na Multiple NA;NA 696.2833 23.9 4;4 696.337_24.6 0 0 0 0 0 0 429730.1459 276236.6881 219610.9436 226682.9083 0 207320.5358 273934.8686 813160.047 517293.9628 1775091.657 427431.6117 274686.3125 340616.5507 544897.2791 304023.8334 0 379335.6211 0 0 0 1407233.757 484183.5427 500544.9185 0 1329838.326 1164929.253 0 1021584.767 305920.6616 0 351669.8836 218181.677 343144.1617 858661.9734 376849.5247 414103.638 0 229987.0511 0 0 0 0 0 0 0 0 0 0 2872134.692 0 0 0 0 3762587.545 1137617.327 77813.88639 1849824.822 0 0 446396.9749 7980654.935 1095254.839 500191.4535 328602.3605 325212.2011 791300.7908 0 0 381563.6486 0 0 0 4521213.005 1449556.426 3751419.09 250267.6459 0 0 0 0 0 0 607086.0852 877343.4428 0 1472797.502 0 0 0 0 0 0 0 0 0 0 353545.5057 894512.3653 0 695914.4584 405117.313 1513317.271 0 3558786.578 0 0 6526963.985 2293132.463 0 1675841.521 3984102.625 2554529.803 2301089.189 745873.2643 0 0 477347.1585 1339803.747 0 196935.1539 807776.0714 512893.9324 1190392.149 348553.9828 1407493.024 100289.1024 523665.3219 0 322169.5586 1198159.381 410872.7502 1624363.47 586637.7411 0 0 0 0 0 0 0 0 0 0 0 130108.1328 44682.42989 159647.4835 107066.5152 227145.1383 0 0 0 915211.8164 84411.14739 140039.8436 87988.05914 8114294.039 9280506.924 17777007.29 0 507451.7496 0 0 62920.34026 142545.547 0 0 115379.0883 109028.8819 0 169910.7074 314265.2418 1269869.042 85787.15665 70391.89902 45742.76588 93407.55424 64763.01733 0 0 0 0 0 0 0 C06544;C08664;C17589 Veratridine;Bikhaconitine;6-Deamino-6-oxoneomycin C;6-Oxoneomycin C;6-Deamino-6-dehydro-6-oxoneomycin C M+Na;M+Na;M+2ACN+H Multiple NA;NA;NA 696.337 24.6 4;4;4 696.4703_44.2 0 0 1024452.232 259588.1623 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 390417.251 663668.8745 657227.504 360197.8712 0 0 0 0 0 0 0 0 0 0 0 0 163079.059 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203661.5407 0 0 0 0 0 0 0 0 0 0 0 509585.6509 379272.2019 675726.1967 1331623.896 776690.2495 563734.3335 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 547728.6316 782335.5392 952753.7645 586716.1699 315236.4846 382368.0674 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402738.74 471022.7349 0 0 - - - - - 696.4703 44.2 4 696.4809_28.9 0 3265513.126 2718383.435 2352381.312 0 0 2580689.128 2909833.972 4158049.862 3271533.431 3199749.771 2986150.674 5794632.461 3877208.96 4385566.083 3027243.644 3322387.397 3436636.227 5971211.88 3495656.165 3112141.377 3644420.597 1384532.223 4925672.253 0 0 3620842.306 7007573.507 2321490.457 0 5711045.115 3600050.588 1990089.918 3581973.055 5296324.118 45516185.51 3504098.34 3759472.477 3051457.804 3360177.773 3942733.376 3181820.285 2946263.729 3024960.002 0 0 2913377.268 2675647.098 4471933.581 3548345.065 0 0 0 0 17876227.83 2558630.066 0 3310219.288 8748769.573 3839084.829 5101947.482 3972340.791 13009636.49 0 7400816.068 8673513.247 2972606.186 5271081.871 7570430.529 0 21461649.99 8875866.086 0 0 3809774.543 7615326.097 11359468.87 6470514.391 7776913.25 4229749.035 9774002.313 3217020.905 15434436.78 7587647.424 10907989.03 5825794.863 3647150.182 3823422.482 8051639.457 1722200.768 6622142.579 7112962.421 0 0 0 0 4513946.556 0 0 0 0 0 5205396.481 7266661.052 2680703.601 0 11614002.37 18515032.59 22210549.16 5950932.279 320728.8492 5491624.898 9356456.442 8181980.787 12339807.67 8207453.469 8186436.684 10434353.72 7137149.55 6627099.93 0 0 2562573.02 5303580.572 6862699.73 1310129.348 4946830.107 5054417.459 7850778.037 6749141.347 1325426.463 4843771.005 13481341.63 14215785.38 5145790.148 3752545.164 1537934.811 3121856.712 12733060.69 6189371.547 0 0 0 0 0 3387471.664 2044550.987 2424159.077 0 0 5084887.839 3127530.731 3542388.248 3221683.235 3643689.259 2305852.949 49104103.62 0 6043874.106 3381165.826 4575122.207 3599850.104 0 2640523.802 6856865.798 4653891.798 5182793.807 0 0 4137366.652 3807694.881 6320551.007 3865650.066 5020979.035 5023507.041 6138711.776 4304932.571 7249312.624 5188225.52 4787826.728 4202808.607 5302756.696 3976345.149 3205560.439 2351383.644 0 0 2724288.043 2975874.947 3643733.785 0 C20623 Caldariellaquinol M+ACN+Na Unique NA 696.4809 28.9 4 696.5013_26.9 769123.0497 0 0 0 913507.9241 4227377.111 1381509.036 2542085.371 3089510.429 2400005.743 2493353.972 3096446.478 5916935.914 3776880.491 3914021.825 3356316.753 3277159.049 3497948.269 4016141.988 3716503.18 2574705.363 3181862.126 3513760.154 5275178.28 1780989.011 562916.2187 2551799.777 5616129.64 1626483.493 0 4110498.626 2068903.159 0 2564142.856 3086361.458 0 2807602.044 2045267.595 2223042.751 3376717.411 2942068.456 1991326.347 2587402.807 2395850.238 0 3298902.637 0 0 0 0 0 0 0 397866.1252 5754784.641 2371754.011 0 2412686.378 4113716.719 2969263.972 2991176.248 2655673.779 3363300.448 1610834.331 2380060.017 4960556.767 3223335.51 2236174.914 3196631.977 1567630.351 6876516.276 3473348.924 530392.4146 1724310.148 2249628.781 3692363.609 4167201.479 1835239.428 3226249.609 1662554.495 4252411.626 2504929.51 5584673.638 3408053.369 4833005.763 3467313.535 3697305.276 1766004.783 3353508.754 2147950.062 2738636.218 3594901.394 813737.1818 0 0 0 0 0 0 0 662185.9618 1868644.853 3009081.171 3502643.268 1782583.559 1767417.097 3472917.102 6174556.453 7482363.512 4124582.366 2719573.482 2471998.943 4054870.949 3314027.815 4686346.038 2933585.634 3179699.248 4535173.093 3998640.24 3489366.382 0 506068.6374 2807272.241 3116916.484 3177738.492 2583395.476 3043626.601 2347907.511 4436259.173 2924658.91 2383395.847 2565060.07 5760248.976 5365909.352 2405929.648 1914726.854 2243772.956 2864336.42 4005838.25 3961986.362 0 106668.6131 0 0 0 0 1966396.874 0 551441.1025 389424.6907 4395026.55 2237213.806 2137405.01 2166852.71 3800130.972 1716137.824 0 0 4796294.395 2563825.978 3470665.964 2559073.178 0 3170838.883 5615621.285 3464239.276 4309211.916 2159551.352 0 3625319.294 2604133.132 5288524.004 3108321.931 3401184.02 3038785.058 4667030.96 2969086.29 7163302.027 2488420.959 4101981.461 3864649.073 4967826.814 2814059.442 2237427.74 1217530.674 0 0 0 0 0 2175630.068 - - - - - 696.5013 26.9 4 696.611_55.7 1903072.83 1894208.228 1365669.356 2088114.206 1793343.211 1754282.391 2248155.175 1796478.901 2423695.606 2692559.839 0 1284924.968 1771086.711 2600235.043 1993109.238 1955910.61 1188474.231 2296063.492 1476882.824 2057997.201 1270521.847 1060209.237 2553705.297 1738153.306 0 2052091.742 2394954.525 1794717.506 1013181.414 2042541.519 1638260.009 2750027.34 2111633.412 1448462.663 0 3682904.127 2204624.484 2731621.27 2194291.917 1462607.582 1109841.889 2304596.79 1409321.41 2619901.172 2509703.001 2054184.035 2483745.942 1888153.305 0 1770620.592 1952032.352 2067108.235 2278488.522 2898921.672 4580043.473 2153775.71 1943497.687 1635098.063 2646631.413 1712829.069 2558502.551 1815951.761 1898753.648 3694896.753 1430956.388 2028454.795 1873642.097 1524047.706 1630697.348 1422101.972 2021844.646 0 2549006.426 2454645.181 1638137.598 1932877.834 2045651.682 2659031.176 2584446.411 1555595.61 1995717.791 1403809.813 1658270.748 1349966.056 1836754.585 1639727.4 1698526.5 0 2335747.862 1319090.893 2596037.66 1617780.733 1529847.746 1621030.738 3083875.1 3376425.035 1066739.063 0 4863405.199 2414224.517 2774194.256 2730754.303 1583029.325 3288037.436 2258177 2093557.78 2126166.072 1910119.505 1947096.75 1212058.854 1943843.702 2545601.293 1837104.139 1465310.724 2506445.309 1797836.994 1836393.789 2149150.047 1636911.877 2067620.172 2629090.097 2561890.917 1992436.466 1921177.788 1582211.401 1510981.41 1931975.025 1596889.561 768984.1715 1336169.88 1722987.486 1411038.394 1495118.139 1706988.671 803208.2306 1912037.197 2018093.304 1929885.931 1520974.349 2343270.096 1533613.976 2203376.838 2503123.055 2077946.95 2121886.048 1253153.145 1800739.728 1754780.825 3576411.941 2797455.127 1880262.021 2815727.71 2580226.194 2255497.132 2058613.665 1822551.462 2333796.88 2104381.397 1895716.275 1433316.365 1160792.583 1050665.504 0 2731194.826 1764850.421 2413121.587 2147149.56 2376307.251 2328795.805 1629100.596 1190390.616 1914057.961 2843923.82 2305312.357 1228966.873 1331864.408 1239800.533 1846883.182 1585203.405 1577295.659 3742221.59 1718397.452 1583933.275 1551893.049 2248690.068 2072364.343 2358982.663 1519537.928 2257806.704 0 1863992.599 - - - - - 696.611 55.7 4 696.6494_26.1 2974383.835 1506548.271 0 0 18399831.62 16469392.02 0 0 0 0 1058740.221 0 3801027.382 0 0 187018.2488 0 0 0 0 0 0 0 0 14653036.12 15041638.87 0 0 0 0 0 0 0 0 5996481.281 0 906583.2364 50154527.77 0 0 0 41496995.41 3397733.655 27382982.71 16008706.66 16555733.56 0 0 1674299.098 0 6347835.491 5736963.946 6426308.297 7636223.357 57208071.12 10376380.1 0 0 2558126.232 0 0 0 943146.1546 2060288.498 0 0 4420460.328 9499350.156 0 0 0 18007351.34 8294615.966 8023807.233 0 0 0 47713261.76 4118050.203 8146927.942 540067.6815 2558436.555 0 0 0 225371.7869 2124323.409 12771354.83 35220381.65 0 1157258.744 18004687.13 8356412.442 7111917.792 6723182.455 5488607.715 762511.537 35761310.43 23671105.58 26707648.71 6825808.021 7808416.967 0 0 0 9308087.417 0 0 0 1528957.616 0 0 1348008.632 0 4131281.63 0 0 0 0 4400326.983 8538056.978 7513311.959 0 7943330.827 4300064.611 0 0 0 0 0 0 1095025.49 0 0 2326081.552 4532698.623 20523247.47 0 6705875.17 35648465.77 6690182.831 5319237.393 18438828.42 14596487.59 31496805.65 1799173.307 0 0 1407193.063 1509736.861 1627561.144 0 823456.1758 27188037.22 817666.6082 0 0 0 1518018.046 2845667.046 0 820786.7527 8725423.875 52433205.57 1852067.24 12546523.95 0 0 1404448.207 1650003.742 914462.3027 1003768.386 0 793652.1078 32044091.02 1446137.826 1106210.982 9736581.199 2442275.165 733191.4901 0 1439399.026 640755.1895 6245868.792 24574175.13 0 0 0 0 2802956.979 25604723.31 - - - - - 696.6494 26.1 4 696.7023_57.4 0 0 0 0 0 0 734044.9942 438420.09 0 0 0 0 0 0 0 0 333307.3119 1120283.618 224431.8072 0 352788.3118 1386417.014 820587.7044 299348.1309 1523461.819 1912361.561 0 0 1601956.456 633436.7711 0 1530412.459 1483869.334 1113625.024 0 0 0 0 297712.536 257727.1005 0 2686654.41 0 0 0 0 3426634.562 0 0 0 0 0 0 0 0 1289732.717 0 0 1106984.396 0 127798.9798 2211971.097 0 0 316255.062 1578687.361 0 0 0 133997.6059 598620.2052 0 2400368.231 1392147.639 570349.1484 448534.2877 876497.8659 0 0 0 0 678047.0742 784266.6182 216777.8977 833839.3747 1275906.666 178218.4935 2286434.768 0 270421.92 0 0 2262898.279 2381785.024 0 2082575.914 0 0 0 0 1049099.15 0 2176136.407 127677.604 87159.58954 1406621.88 1694481.114 0 790267.4076 0 370270.0331 0 0 0 1115722.518 414717.8116 377587.6832 367677.2537 2514716.874 0 1821867.014 1448700.668 0 0 148245.73 244501.0269 118626.221 472127.6471 2282425.643 0 2563769.233 0 1968040.157 0 0 895740.6068 0 854379.4157 0 1265089.658 0 1828085.268 0 0 0 0 0 0 0 722683.9955 0 531455.5027 563908.3023 0 824864.3892 544440.3072 2036779.269 0 593590.0756 0 0 810126.581 0 0 4611384.018 0 3183251.904 517279.1457 757708.1483 1102760.037 705469.73 0 544871.971 961085.9075 0 1644018.858 901608.3209 0 0 903796.0761 695717.0517 0 619953.5752 742582.9338 0 718382.1788 900771.0332 0 0 0 0 - - - - - 696.7023 57.4 4 696.7406_23.8 0 0 0 0 0 0 0 0 0 0 555591.0839 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 431197.9807 0 0 0 0 279381.747 0 0 156435.4424 0 0 354005.7536 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389027.8177 0 0 0 0 0 0 877571.3694 0 0 0 0 0 0 0 0 0 0 704151.7711 0 0 0 0 0 0 0 165882.1682 0 362657.169 358274.9242 0 0 240449.2248 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295797.3523 0 0 611929.9882 0 839992.5675 464336.6818 0 692416.0744 0 0 0 0 0 0 0 0 349329.6303 0 140962.7349 0 0 0 0 0 2464019.784 0 1502053.564 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1481716.843 0 0 740201.6524 0 0 0 0 0 622961.8161 0 0 0 531590.0293 0 0 0 0 1646798.478 0 259668.6586 0 233429.2594 0 481679.1348 958864.8516 0 0 0 789279.0615 0 0 1289794.929 0 0 0 0 0 0 0 - - - - - 696.7406 23.8 4 696.8174_23.9 0 0 0 0 0 0 233257.9864 125545.8281 260447.8557 0 322360.7622 0 450254.2632 466699.4597 0 416898.959 156836.2778 451371.6215 638912.0566 654253.4772 0 1046938.467 0 268334.0028 0 0 0 0 356433.4798 0 354252.2748 505540.7508 0 268712.1831 497251.5497 0 299269.346 419958.4391 225408.9865 317609.5349 678708.6988 0 230681.0912 337096.8652 0 0 0 0 0 0 0 0 0 0 324390.1689 140533.5424 0 145733.4191 327286.5788 677261.6833 518495.4068 546930.9915 383802.4185 195847.9945 333077.2185 515967.6485 363350.7325 451502.3047 450825.7975 254988.2363 751861.555 468658.6523 0 0 135502.2474 375429.7643 628431.0909 257032.2907 423525.7178 435046.9279 402007.5581 186727.864 955520.4885 428562.8259 0 500593.0362 514138.439 0 284945.6594 279439.1381 469551.4577 300968.1975 0 0 0 0 0 0 0 0 0 0 92578.21982 374584.5511 332409.2815 369390.4326 425540.0102 645396.7597 744127.5069 470036.5549 243370.4106 118332.1717 198608.8152 171298.9497 822214.0865 617936.1877 206463.9556 471262.5789 551744.9106 295248.5092 0 0 414858.684 512654.9631 340511.2915 350037.785 894411.7203 75733.47798 338463.6101 436344.8807 316065.7265 18368.82891 560693.1115 751221.2288 492489.6391 962982.1018 0 293599.9373 515086.6394 246459.4566 0 0 0 0 0 0 0 0 0 0 305239.4754 280323.5651 270848.1597 389525.5702 257689.051 248933.5353 0 0 353018.2256 392843.2771 312637.6046 337809.0723 0 520460.889 398427.4844 1188257.839 343606.3604 0 0 377562.9029 258548.9387 861916.9255 353356.6413 325767.1542 470011.1222 374696.8435 371757.7013 798400.4511 230702.6141 389051.8116 342274.3434 452811.2749 402297.7352 329775.541 0 132645.7489 0 0 0 0 0 - - - - - 696.8174 23.9 4 696.8993_59.9 2998153.578 1766495.552 2604118.571 3539012.874 2523331.875 5211347.314 2604305.368 7655790.008 4898727.411 2713030.664 7265621.396 4631597.169 4438025.132 3346834.202 1635535.311 6040604.564 4701149.39 4660124.333 4154439.995 1795215.097 7877048.876 4316517.94 4225682.907 5587361.732 2713471.515 4707581.199 7694400.662 7587447.907 6750944.91 5668106.424 5406020.844 3122824.899 982347.2605 3437993.973 3882749.466 4520453.662 6319300.491 3529789.514 5731750.298 5201707.467 1266552.052 3459785.529 3739070.272 4059576.007 6319604.544 6524412.578 3550127.301 2099902.975 2137587.765 1797209.455 4239926.634 4843885.952 1124818.021 5970521.489 5231371.381 3332377.339 4855563.848 5635299.004 6885646.96 2846076.298 7989794.106 5936098.734 2539841.744 8045069.332 5983189.943 2436708.554 5342287.333 2824419.551 7542528.268 2572485.557 3689990.22 2862170.208 2472749.794 3912237.065 2714340.098 6065047.335 5193916.478 3103160.396 3297601.444 1750048.281 1997860.69 6951922.936 3926239.063 2489494.586 4058570.744 5664414.728 8490908.484 1765062.466 2719244.329 3975774.441 0 5882034.336 2220567.499 5372621.39 4301518.651 3480258.655 0 0 4056086.225 4337903.646 1268785.914 1384821.399 5275638.38 2580574.185 3859490.09 1861992.893 5944172.276 4765089.899 3522075.141 11323110.15 2372824.06 4683540.725 7393050.009 2478084.811 3260262.071 4833580.375 4142679.504 5220430.643 5901783.744 7072109.52 1208802.536 1095457.135 7134999.298 2154180.859 3637647.092 5199150.167 2758900.013 5878454.231 6367938.201 3745390.917 7527227.627 2336001.11 5838811.091 2152660.147 8892547.534 2715211.476 4017993.119 4220613.104 7213014.719 2032014.067 1536391.418 2871718.495 2364197.39 3475104.635 0 0 2598314.156 3166363.763 2025492.376 1024209.187 2926966.652 2362437.487 1770248.594 1101958.792 5546630.186 4786649.389 5880411.656 8613729.175 5803285.186 4499424.485 3208898.414 7893650.887 8734092.981 2822745.877 4242886.078 6549149.897 4024338.269 1332548.948 2894976.171 6009676.784 8812264.898 6646905.349 2145640.151 7404459.504 2977372.776 3696180.226 6840964.479 2283729.002 2668066.141 6269969.212 5587751.279 3345060.537 7331425.53 7009333.894 2718931.817 3293240.465 1322682.506 3383198.925 2588902.003 0 3538103.465 - - - - - 696.8993 59.9 4 696.9356_65.8 0 0 1269787.692 0 3694043.595 3902596.309 2530341.778 0 0 2769694.674 0 2075461.87 0 2656705.819 2498858.098 0 7318528.781 2637273.543 3460204.972 2175261.143 0 2612195.071 6886917.723 0 3678743.697 4007071.688 0 0 0 0 3007630.079 4419579.936 2749695.925 2560982.857 6066385.021 0 0 4125092.387 0 0 3989859.019 3215051.098 4344657.725 2823649.525 0 4368527.053 0 0 0 1558858.571 4290792.655 3621730.556 4142332.277 5313024.567 2017113.769 3229425.164 3315355.272 4254442.316 2278962.883 1704460.945 0 3823394.014 3116809.453 0 4047696.411 1873598.027 3241838.573 5022589.352 0 2755823.034 2066621.876 2775237.762 5413873.844 3367497.579 2819584.411 3755557.308 4302128.57 1920728.078 2279602.874 3586156.365 3973664.853 7308189.94 3203671.159 4653100.951 4476702.18 0 5021193.976 3787467.58 3910100.453 4102831.409 0 2127496.033 4170740.695 7044100.58 2016982.206 1945170.864 1980950.852 970562.4215 1990082.042 2669186.714 5194621.585 3169202.742 924502.3057 2883764.661 1512424.843 4113654.471 0 0 2663937.404 0 2994267.968 3770978.711 0 4558026.823 5433861.952 4487989.606 3924163.464 4037296.568 2715738.4 0 5352588.759 3809260.296 0 4012095.683 1192975.049 0 3973675.059 2454206.873 0 1034648.967 0 2983648.203 2634542.954 4743548.66 0 2556236.252 5304567.505 7868602.967 0 4084754.264 3510154.099 3722480.284 1668516.646 2109144.839 887646.2739 0 0 0 2619526.133 3239373.322 2376148.934 3476626.009 3965880.256 3696351.214 4532075.208 2182448.216 0 0 4051636.255 2349540.035 2587571.327 2481087.231 0 2388057.662 3068377.677 5684685.618 2345921.283 4931787.614 3189353.081 3754536.111 0 0 2772888.336 0 4291296.892 4148121.153 0 4140581.255 9471306.895 0 6082421.046 2458525.815 0 0 3303305.756 4941128.023 2897660.383 0 0 2220828.094 838484.3152 C19126 Oxapyrazon 2M+Na Unique NA 696.9356 65.8 4 696.9997_26.2 0 0 0 0 0 0 1625751.145 2504831.095 2728208.293 2001736.274 2456573.533 3280948.647 5426149.746 4240081.798 3346631.654 2905416.696 2637234.977 2643659.445 4218947.4 2876852.84 2350321.593 2844192.015 0 2921958.295 0 0 2657548.915 6102507.653 3230472.288 0 3936671.837 3202914.606 0 2301959.77 3509480.821 0 3483319.402 3852435.474 2116024.872 3161423.618 2677305.562 2907899.106 2412569.923 2297414.362 0 0 0 0 0 0 0 0 0 0 5118903.776 2105924.041 0 2395271.107 3274591.664 2586713.355 3262513.431 2470471.606 3472480.553 2667770.263 2491044.331 4555420.558 3606711.898 1970473.216 3319909.897 1965257.951 6633582.195 3464331.017 0 0 1768406.31 3391318.255 3524508.545 2921177.865 2873744.216 1556390.861 3914233.171 2351304.627 4925962.276 2979315.631 3734675.98 2925418.212 3312194.293 1700832.916 2591524.664 2281654.119 2295137.157 2676262.614 0 0 0 0 0 0 0 0 0 0 2610785.731 3957216.102 2739557.299 1557374.467 4031184.902 5997071.39 6956806.147 3203724.484 2321009.421 2020928.649 2879734.78 2899468.918 4020858.353 2764095.89 2452664.24 3127143.632 3295485.944 3234220.755 0 0 3537184.779 3292997.362 3209519.953 2521839.451 2501364.857 2746848.162 3502590.113 2306533.786 2322591.715 2556408.771 5090616.487 4599544.512 2675579.761 2832817.774 1970770.294 2344280.728 2937219.12 3310227.347 0 0 0 0 0 0 0 0 0 0 3080719.702 2665212.44 2106977.469 1928925.702 2886902.537 2088600.246 0 0 3426166.565 2027562.216 2653080.067 2184649.23 0 3733866.171 5419896.818 3148398.941 4446502.355 0 0 2972104.314 2576985.555 5030568.132 2622152.545 3266454.624 3303252.2 3771910.97 2684997.669 6049392.187 2767508.321 3965409.028 3129549.471 4272684.158 2561973.022 2412563.43 1886060.711 0 0 0 0 0 0 C18805 Pyrithiobac-sodium;Pyrithiobac sodium 2M+H Unique NA 696.9997 26.2 4 697.1546_61.1 3851423.911 0 0 0 13230249.56 12231218.99 4614220.968 3736545.458 4778409.008 3742410.723 4729516.208 1995848.757 4103760.944 6122741.342 4742827.734 5408069.979 6279320.229 6999997.782 3402279.294 3651879.679 3461485.375 8368664.118 8131572.208 7427046.669 12190928.38 12320992.91 5928650.723 3416565.607 5718089.721 5346497.253 5864376.152 6738657.739 7212991.043 8020448.552 8800437.453 3845520.705 4543287.496 10181179.5 5535834.042 6801686.226 6842573.054 9598548.765 6465382.625 5670156.874 12472052 12710580.56 0 0 0 4261603.845 3395764.282 3628064.163 11674234.24 11850265.25 4445507.175 3655687.44 3688528.887 3818849.641 5806768.285 2286178.933 5018294.059 5388070.591 6448361.976 5667676.745 5797460.833 5511778.403 3695723.566 5386529.423 2808873.842 4508268.452 7699507.669 7518948.545 12320678.89 12445882.45 5431152.017 7043826.495 7234113.041 4168063.058 6798960.034 5565681.197 3892710.052 5448727.83 5866862.654 5799126.734 6262232.495 5328132.401 5044984.46 7841859.736 8632632.611 8981075.619 9505293.528 8126961.825 16402517.51 15462411.01 3539057.61 3742770.59 0 0 1770922.866 1773757.647 11128386.18 10581269.3 3070448.742 7571502.999 6571638.045 7135628.802 3843192.927 8400155.148 5303467.76 1702782.527 10123015.68 3742212.847 9002472.578 3369729.639 5737044.796 6014177.042 5479770.78 4252614.626 6203112.362 5186088.19 10272487.14 10462874.19 5198415.571 9017398.829 5218727.007 5664568.193 4928206.583 8737574.954 4689513.349 4617026.475 7212648.373 7853672.823 7201826.969 8199366.837 6341154.185 6621904.051 5280256.387 11242206.23 5955986.682 14538205.16 12760112.3 12711459.79 1534031.862 1846717.948 0 0 0 0 8452903.984 7878114.604 7043727.985 4768567.773 3819340.442 4090576.717 5144119.64 8921065.273 7046654.528 7328848.661 1722833.595 809524.4002 9720376.142 3481585.616 7910401.074 9649608.033 5612487.036 8031058.524 6158579.28 8180450.739 8317131.053 10409737.7 9385451.22 5056215.606 6506624.897 1432441.807 7797480.318 10595799.78 7969352.69 5728731.581 9289116.485 7855588.693 4160688.023 10874730.84 8044388.318 4201338.486 6095084.338 10544241.92 10294624.6 0 0 0 0 - - - - - 697.1546 61.1 4 697.2369_24 0 0 0 0 0 0 484018.6434 253856.6838 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 600151.3594 0 0 0 419325.7494 2822267.862 222853.8066 0 0 159141.5309 191031.0548 0 0 0 181732.7684 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1690458.014 0 0 0 0 0 0 0 0 1222519.943 0 0 0 0 0 425762.5874 0 0 0 0 0 931141.8429 0 0 0 0 0 0 1454968.995 0 208222.0303 0 0 0 0 0 0 0 0 0 0 131366.8539 365551.4441 224770.0101 136964.0467 0 737562.3605 0 0 1501771.882 0 0 652996.8228 622092.139 0 0 0 0 0 0 0 0 0 149465.3125 0 0 379525.1984 424784.6806 637839.2061 167326.2131 0 139596.4145 673917.8612 0 388139.3179 0 0 276624.0573 0 0 0 0 0 0 0 0 0 0 0 95734.9428 0 0 122444.9794 0 0 0 716288.354 150772.071 491675.3557 0 217740.4139 0 0 0 66490.10626 0 0 0 0 0 121716.5094 0 0 0 0 0 0 0 373764.4798 453406.8223 205868.5796 0 0 445219.7526 0 0 0 0 0 0 - - - - - 697.2369 24 4 697.3158_23.9 0 0 0 0 0 0 108815.3504 237073.958 246992.6776 327211.863 199321.406 228235.9177 365597.7945 318522.0525 441551.5035 434689.6744 438924.1997 289818.9781 269198.8108 466067.971 317614.9606 293431.311 0 311086.8817 0 0 191386.5422 450362.881 176040.1871 0 464253.9735 311136.851 0 259276.7351 413288.6436 0 252650.2092 204521.5694 333220.112 305011.3234 333077.8486 107062.789 181869.4415 185664.8709 0 0 0 0 0 0 0 0 0 0 170684.7034 0 0 0 421604.8683 396091.4523 774101.4205 284938.6008 407579.9496 0 475511.6609 1036520.113 336353.2725 0 288513.5801 125426.569 502046.0816 845420.4602 0 0 479858.5582 437972.2887 637068.6277 284047.5725 246901.4731 307039.6126 740880.1084 371648.7748 1206943.898 872764.4127 1403625.015 283371.3606 1018249.018 0 1008071.57 214432.8542 358213.5562 1065683.318 0 0 0 0 0 0 0 0 0 0 0 0 0 0 569112.0202 628387.2125 1137927.734 1517711.021 1462229.629 833228.9229 996339.5414 0 718177.3841 1093197.225 0 2064994.335 4746389.758 1501234.884 0 0 687055.3968 1086791.58 1179580.457 669837.5988 0 563462.998 747162.0191 0 0 2167201.811 1078982.407 1256136.143 0 0 0 147304.8246 521989.8133 1000495.979 0 0 0 0 0 0 1592621.961 0 0 0 174943.9381 206537.2465 130102.6062 215852.972 350103.9359 113643.0732 0 0 384678.3083 130708.3711 470834.6402 293966.6002 0 0 0 362428.1878 385104.1746 0 0 374040.4073 616182.8038 1393768.475 296747.2682 449835.0542 391565.004 594546.0104 280785.6406 609236.8053 341610.8885 493229.2367 436901.8532 617179.0125 287258.4102 134801.8615 0 0 0 0 0 0 0 C00859;C04597;C04844;C06096;C07919;C08759;C09356;C09407;C09520;C09539;C09554;C11868 Gibberellin A1;Gibberellin 1;12-Bis(34-dimethoxyphenyl)propane-13-diol;12-Bis(34-dimethoxyphenyl)-13-propanediol;3-Hydroxy-5917-trioxo-45:910-disecoandrosta-1(10)2-dien-4-oate;(1E2Z)-3-Hydroxy-5917-trioxo-45:910-disecoandrosta-1(10)2-dien-4-oate;DSHA;Gibberellin A29;Metocurine;Eurycomalactone;Chamissonin diacetate;Eremantholide A;Eremantholide;Onopordopicrin;Radiatin;Tagitinin F;Gibberellin A34 2M+H;2M+H;2M+H;2M+H;M+2Na-H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H Multiple NA;NA;NA;NA;InChIKey=JFXBEKISTKFVAB-AJQTZOPKSA-N;NA;NA;NA;NA;NA;NA;NA 697.3158 23.9 4;4;4;4;4;4;4;4;4;4;4;4 697.4877_26.1 0 0 0 0 0 0 2779974.084 3984358.779 4525113.144 3679909.776 4298680.87 4923235.793 7501855.727 5309948.492 9897685.007 4252578.798 4212005.795 4883236.48 16162944.02 4666336.334 4181495.832 4546474.077 0 10626254.04 0 0 3769444.68 16094729.82 2509172.621 0 7448585.563 3366148.925 1977870.253 5599823.152 6481356.069 0 4475269.477 3634428.324 3263529.611 5187207.249 7329986.892 3902187.028 8463032.265 3752785.642 0 0 0 0 0 0 0 0 0 0 10551876.04 3264600.431 0 3772110.403 5301630.767 3789275.48 7050275.807 7541907.083 9865577.325 2148633.791 3828358.357 14282017.53 9985858.172 6712741.869 7699037.525 2111769.755 24467667.76 5428377.733 0 0 9810565.096 5640739.911 5702616.393 2998609.273 4041492.363 2842734.552 5360215.98 2988698.585 11915365.72 6460488.105 12343954.99 4367506.637 6848244.669 2728929.156 5881681.964 3287290.059 3683730.917 4701300.073 0 0 0 0 2433117.954 0 0 0 0 0 4196492.61 14438692.11 2414849.584 2140947.726 6663570.935 16168654.96 12215886.52 5297417.517 3589443.913 3144973.09 5062620.816 6822893.67 6955800.288 4527335.347 10300222.37 15005132.86 8926976.698 5225822.335 0 0 3818837.057 6593973.068 5261031.309 4482099.504 3866329.381 4114644.819 5114861.456 10064257.59 3574986.045 4065790.273 8630803.998 8556559.924 3223036.88 3105621.13 3652948.641 4483417.31 4927140.858 12068757.39 0 0 0 0 0 0 0 0 0 0 7060579.78 3248425.052 3081014.736 3576888.824 8942081.922 2516841.81 0 22277868.07 8492462.024 3198979.503 5952419.935 4505610.205 0 3084122.83 9153464.345 8472204.377 5574804.295 0 0 7559413.936 5532243.903 22060674.05 6858387.372 4362203.996 4476199.787 14486374.02 7033484.658 9442058.543 4405336.571 7413353.441 4301571.016 8307605.863 6598481.485 3098817.126 2036949.427 0 0 0 0 0 0 C17709;C17976;C17977;C17978 Fortimicin B;Fortimicin KH;Fortimicin KR;1-epi-Fortimicin B 2M+H;2M+H;2M+H;2M+H Multiple NA;NA;NA;NA 697.4877 26.1 4;4;4;4 697.6504_25.2 1369229.697 0 0 0 10380451.6 9132849.231 0 379991.0253 271548.8331 375250.0651 967912.2419 0 1424639.488 56755.36224 0 0 0 0 0 0 0 0 0 0 8452545.19 8335571.081 80005.54104 0 0 0 405338.7367 730906.385 0 0 3288789.402 0 1522503.906 29333242.79 0 0 211101.5035 20996637.22 1767129.184 14466073.53 8961395.71 9366897.779 0 0 0 0 0 0 3091535.163 4603266.267 31563200.56 5617909.88 0 246768.4274 334615.9687 958063.0737 247668.4642 302544.0171 695794.9682 830353.6716 524369.7221 479698.1895 2940789.677 4598602.731 239719.0734 325915.0792 453951.7189 9734757.976 4566022.574 3809710.607 372136.9865 309529.9788 448431.1196 26250250.01 2644608.975 4025634.825 692867.1794 1403862.881 678148.9621 475463.9862 334928.259 659740.1135 1435417.018 7183990.714 18953634.39 518170.0914 629533.8965 7805885.443 4521796.922 3961765.577 5373119.09 0 0 15116595.61 21482649.64 13020045.28 3070011.174 3336680.558 0 0 0 2889946.687 0 1493533.675 1848280.82 0 845225.389 572940.8556 2052107.285 0 2377044.477 284495.8588 14625.20214 0 0 3503642.385 4245382.244 3226838.293 0 5531141.442 2792638.998 2263136.252 1716669.222 0 693255.0078 1685365.631 0 655261.9294 2601328.753 387367.0095 760740.6661 5644462.742 10980587.46 0 2469815.217 17293290.32 3121166.814 2710601.967 7354092.335 15339101.24 14470615.7 0 0 0 21278.74955 0 0 499298.7843 540619.2404 14670719.26 598568.1029 331208.7326 0 0 1575382.183 0 352373.913 1727143.285 4332908.186 28717396.03 816587.7769 6013687.652 0 0 0 987078.4996 2373005.454 1502354.527 1309956.195 569116.4712 17713421.08 79434.56188 389907.1606 4023538.527 345982.2553 216064.802 999124.9361 1433140.246 1615981.354 3782637.813 12600626.18 0 767282.9687 0 0 1740158.923 13278107.53 C13863 23-Di-O-phytanyl-sn-glycerol;Archaeol M+2Na-H Unique NA 697.6504 25.2 4 697.6878_23.8 0 0 0 0 0 0 0 0 0 2266848.557 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 848164.2788 628224.3166 523288.5854 646758.4268 0 0 932931.4344 0 0 585120.7766 753992.257 676074.978 0 0 0 0 1095733.075 623698.7634 0 0 0 0 827191.5826 0 0 640794.287 0 0 0 0 710509.536 1172241.739 0 0 0 0 0 0 0 0 0 0 0 0 1006825.272 0 888189.1729 0 0 0 0 1311987.923 0 0 634976.1352 0 0 0 0 923529.8423 0 0 0 0 0 0 0 0 5427319.677 0 0 0 0 0 3627050.412 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5631378.304 0 0 0 0 467746.351 0 0 971081.3106 0 0 0 0 0 167339.9464 0 0 0 0 0 0 0 0 0 0 719226.1806 0 0 0 0 0 992217.8193 0 0 0 0 0 0 0 0 0 - - - - - 697.6878 23.8 4 697.8487_65.5 17791967.83 9379338.975 9075162.614 8676323.863 13152984.43 12577174.77 13873386.73 13273241.21 12734433.79 13517449.57 12989198.66 13939928.31 12272429.88 12917111.15 12344934.49 13049469.79 12848054.13 13257301.7 13873937.61 13572045.28 11907074.61 14921443.25 10815212.74 13572135.17 11884808.2 15985826.94 12890413.14 11305065.11 13118311.44 14327527.24 12859677.6 13157358.78 12849681.87 14000498.28 18113991.56 12498154.38 11680698.9 13129581.49 12954842.71 13316349.88 14286372.98 18588872.13 12873893.59 14240841.16 12600560.85 11737417.31 7690184.143 7855845.4 7494418.491 6830618.7 8600819.19 6462619.482 15639630.63 11517049.72 16065636.43 14060223.6 14415523.13 14920183.54 15492006.35 13657686.36 15595770.71 15092281.76 16449986.27 14385851.76 15994455.6 14019785.41 13136957.04 13398113.31 12610703.3 12830852.45 13911439.88 13412316.6 9719705.373 9707384.163 13612867.39 13876606.41 13646815.23 12861179.55 13441374.45 14792630.81 14384105.9 14589212.8 13961782.94 13669421.84 14699657.28 12496995.28 13683886.94 13296466.41 13166975.33 13873456.8 13358387.46 12798935.28 10884888.74 10632383.54 5620452.348 5636561.4 6222007.262 8102003.693 6647088.784 6265133.05 15092673.44 10310954.84 14852114.27 14453073.75 13872286.44 14797108.68 14856689.42 15097824.86 14844977.94 10577423.06 15307095.41 13938477.28 16369271.91 14049870.59 13327351.86 14206630.5 14156329.23 14758168.2 13408233 15300519.16 10246907.51 10511949.06 14234139.18 14046068.58 13191612.32 13209088.64 15168966.56 13607737.99 14102130.64 12553819.8 14213335.92 13437292.74 13147928.15 13526499.9 13527862.18 14211478.33 12777980.12 13207857 13347140.96 12639587.05 11333793.43 11172896.27 6396900.928 6037731.16 5789720.668 6213106.485 8366212.301 7649484.463 10639270.21 11145780.26 15775246.26 13961395.6 13377747.63 13913380.91 13661412.87 14775962.72 16023161.53 15393515.41 14454892.48 13526877.18 15089051.86 14693301.02 14139289.75 14904111.56 14696500.6 13938756.16 14303088.33 10580356.24 10272277.4 14716766.95 14197891.12 14876904.63 12420027.85 13411584.59 14563188.63 14301571.72 14119089.95 13372380.35 14835942.46 12642758.47 13545085.51 12369170.14 15297552.58 13658305.3 13000574.41 12036990.71 11283575.1 7051959.456 6849768.765 9049695.535 9870419.867 - - - - - 697.8487 65.5 4 697.9897_26.3 0 0 0 0 0 0 1015217.941 2225299.464 3075344.353 1911542.803 2801610.523 3190816.438 6120554.81 3828120.33 3439754.994 4282772.514 2977660.143 2861175.914 4948317.056 2848129.688 3358430.309 4819958.056 0 4495306.998 0 0 2158749.367 7645251.728 953579.6957 7080477.075 8107887.6 2020209.463 0 2399169.569 3340439.098 8480194.784 2878424.129 1708511.586 1635702.078 3439415.495 2931414.666 2027894.954 2014156.112 2262097.956 0 0 0 0 0 0 0 0 0 0 5774634.41 1340223.632 0 4088081.153 6575676.528 2508253.503 5268328.225 1825679.763 3843183.65 697853.0034 2537978.316 5241029.162 4033534.625 2278480.079 6071320.995 1133120.244 8778273.143 3966855.998 0 0 2538129.087 4108709.405 3614698.822 2212993.554 3146354.276 1615491.92 3641210.521 2806982.542 6050095.687 2707181.713 4823711.798 3359601.779 3014502.73 1946424.459 2345453.548 1326961.081 2380301.919 3240330.626 0 0 0 0 0 0 0 0 0 0 2722171.587 4518093.891 1551156.895 1280995.558 4213479.896 6960000.818 8335697.128 3485823.839 2557112.52 1574178.054 3445158.517 4208450.489 10033370.62 2407277.626 3215054.332 5185457.797 4294004.329 2775491.997 0 0 2487022.134 2972401.102 3289157.639 2350169.073 2089781.498 2524199.772 4070111.9 2399713.124 2017896.515 2767952.419 5551022.416 5582621.845 1710232.609 1813980.773 2215106.985 2453678.411 2926622.989 3726227.929 0 0 0 0 0 0 0 0 0 0 3266614.716 2567409.072 2339599.757 2274473.206 3170314.853 2204061.171 4510376.114 14111545.72 3860920.251 2560960.474 3220499.289 2643280.573 0 2731525.344 3949858.168 3414215.31 3778173.433 0 0 3382188.162 2775295.899 5089612.968 2902881.558 3127513.194 3162940.606 3663165.773 2880366.022 5982426.515 3204418.662 3818850.621 3357311.684 4123576.91 2828444.357 2630076.482 2346574.661 0 0 0 0 0 0 - - - - - 697.9897 26.3 4 698.0868_24 0 0 0 0 0 0 132778.0141 531345.6133 0 332533.543 955558.3866 366270.0064 1367136.938 387531.4359 0 0 0 776320.164 461423.2422 148119.3694 103904.2604 239676.1654 0 313845.5006 0 0 190067.5637 938057.02 0 0 574815.6655 90806.24508 0 248705.7782 819299.8139 0 434400.4599 0 182734.6358 325285.1109 597820.9295 0 198457.1558 194519.2317 0 0 0 0 0 0 0 0 0 0 366869.6047 0 0 403047.1889 491821.92 309029.1861 393923.9622 261824.5525 267440.9286 465016.5189 273293.549 561726.486 389983.584 275379.6315 442217.8623 234130.6348 559274.233 553717.9498 0 0 150076.8294 391849.1058 622207.3608 521681.989 392708.8967 168256.4211 529365.6273 154868.0835 455960.9792 414726.0152 421909.0994 242153.699 221103.0197 188089.2284 203905.5508 235619.7504 0 1657624.089 0 0 0 0 0 0 0 0 0 0 284228.1171 841281.6022 393286.1929 223918.2894 999385.2184 433184.4215 477172.8851 301079.6368 294240.967 271716.5796 418371.1306 362037.9428 391142.3381 263269.6135 335111.4403 349915.2761 401155.7283 212174.4983 0 0 1549960.134 0 258360.0348 142181.5301 508074.0014 686682.5511 238652.8336 324501.0341 282422.7515 514913.4817 454510.5897 308936.7457 272927.3605 0 0 420674.6399 324215.2228 218807.7243 0 0 0 0 0 0 0 0 0 0 0 272433.8078 261458.2731 100394.8357 46191.36861 0 0 0 321712.5829 252764.723 442236.406 198148.9493 0 1100076.181 609601.3641 237446.0331 369109.0104 0 0 0 394394.731 583394.7412 0 311484.9194 439093.6095 1262806.039 241631.7227 989544.1845 0 369200.9558 185063.5563 466984.2096 262598.5414 228903.4327 0 0 0 0 0 0 0 - - - - - 698.0868 24 4 698.106_78 0 0 0 0 0 0 0 1837076.477 0 435194.5088 614487.8305 967011.5698 0 316900.645 0 495393.356 0 0 88112.01553 151793.2349 1283866.365 405550.8077 0 1620880.12 0 0 516054.799 184057.53 276813.8715 0 132776.9931 76206.35944 0 722603.2595 0 0 1470812.438 0 333207.3219 1360169.683 973631.6787 0 137952.4642 261547.0406 0 0 0 0 0 0 0 0 0 0 1036246.681 0 0 4234501.106 1147768.988 1915245.053 140243.9107 1402608.606 890210.4336 547151.17 331109.4636 944502.0791 0 255178.751 178155.0052 902361.6004 0 1953411.751 0 0 171977.6134 332922.0877 0 226323.1956 68579.40656 155038.4155 1621072.704 624304.884 265675.6383 2047190.573 280627.6213 889825.7275 160836.3 643646.1122 111373.409 653529.9825 0 0 0 0 0 0 0 0 0 0 0 0 347882.9885 0 0 1192471.309 307733.9957 3098914.279 485378.9086 0 6465671.845 2053463.401 814854.1137 2069647.923 0 1072719.443 531246.5969 398939.847 185014.1319 453021.552 0 0 282789.6381 312290.3921 591071.4369 290500.8714 166212.6212 1370880.049 405135.8235 322551.4931 232837.6986 482422.0681 1804357.906 1159198.529 370893.9592 0 868767.2207 0 478830.1514 183719.8943 0 0 0 0 0 0 0 0 0 0 263851.6816 54505.71199 3025057.885 0 1095754.44 0 0 0 1165486.23 417369.6396 286864.478 963141.4464 0 0 2502795.09 1077075.943 0 0 0 453414.949 2024962.704 1732747.156 107732.3854 1443559.461 1087149.221 492383.1976 311233.7406 2692777.287 0 642142.1623 270700.4637 178808.5437 313348.0728 163721.8294 900459.7772 0 0 0 0 0 0 - - - - - 698.106 78 4 698.1471_54.9 0 0 0 0 940924.5454 970311.4319 0 1061510.805 135691.7007 0 221805.7255 422435.3707 0 0 0 2203409.188 445934.6473 547144.9432 2781875.528 1059753.422 0 0 616319.7076 0 2276950.005 3263370.912 1149510.811 401523.7712 0 0 1892700.874 30481.78732 591776.1835 386422.7233 0 0 0 1180964.948 595787.366 127772.2897 426551.7698 1221139.626 0 1049127.666 1193875.678 864094.606 0 0 0 0 0 0 1407107.941 1691463.056 0 0 0 0 0 53089.57908 0 1124299.824 792129.1451 0 453618.1496 491246.3981 0 0 0 0 324251.6557 585699.227 1494339.815 1395147.004 952687.8444 0 506237.9789 0 662064.6155 0 565865.6491 2634557.076 156114.2495 223954.6117 363843.8138 0 195360.9999 255752.8527 892346.5334 506514.212 1645767.452 601068.5903 2072737.765 2108597.284 472410.6131 5918498.665 0 0 0 0 1302049.122 1214452.268 0 718142.2274 241676.2351 490263.5884 264949.8431 861491.8297 361344.1825 1550429.9 897628.6506 0 162345.4031 0 182265.0503 258060.4832 663371.8917 0 906538.0226 140745.7516 1375634.411 1097357.341 499971.8555 666671.0431 164073.6021 495134.4483 1311237.455 1262542.842 164058.2932 123519.8948 3424611.167 386931.8836 1349314.531 1384071.287 3067772.11 1025067.067 917503.1272 548779.6781 125787.8724 2181562.892 1599060.065 1488930.475 0 0 0 0 0 0 964054.7826 964815.1318 405201.6951 458866.3262 373426.946 295070.4232 472466.93 638212.2704 1975318.606 1410459.25 177490.3452 2477246.39 840144.3475 562242.0996 0 2849153.312 1323231.005 1140726.914 404414.2022 1022939.17 943120.1608 1433964.997 1317264.635 628560.2501 225607.8608 262943.1337 348043.3819 0 1061885.076 2315952.772 0 263869.2881 276642.1741 595369.1257 1033805.133 106881.2088 979130.3004 2810483.258 1217218.7 0 0 0 0 C06691 Actinorhodin;Actinorhodine M+ACN+Na Unique NA 698.1471 54.9 4 698.1963_23.4 0 0 0 0 0 0 0 0 0 0 0 1736718.683 0 0 0 0 0 1228983.708 78602.75125 0 0 1663189.509 0 145091.3689 0 0 0 0 0 0 0 0 0 0 0 0 23666.32656 0 0 18178.94483 0 0 88506.43257 27159.27947 0 0 0 0 0 0 0 0 0 0 235782.0319 0 0 0 0 253117.4925 0 0 0 0 0 0 0 0 459649.9286 3169381.798 1175946.42 0 0 0 0 0 512909.3217 0 0 0 0 0 302070.4881 69861.93067 246446.9978 573736.7441 119586.8944 384265.8658 121703.8381 0 0 50199.95433 0 0 0 0 0 0 0 0 0 0 0 0 0 323459.6031 0 0 156186.861 348703.3338 0 0 0 207492.7147 207378.5699 174619.7141 0 503670.6494 0 0 0 0 0 0 271968.2345 3890007.538 152212.5887 122221.5676 0 255701.5335 0 0 0 649172.9249 0 0 0 0 0 96219.23466 0 0 0 0 0 0 0 0 0 0 0 0 161132.6758 351152.0049 389099.9446 0 0 0 202481.0475 0 0 0 0 0 0 0 0 0 0 0 0 367049.2242 0 1407164.982 413481.9198 0 0 0 202964.7941 195482.0492 256959.613 309433.035 0 237187.4363 0 0 0 0 0 0 0 C06856 Bromocriptine M+2Na-H Unique InChIKey=OZVBMTJYIDMWIL-AYFBDAFISA-N 698.1963 23.4 4 698.2883_24.6 0 0 0 0 0 0 0 0 1252574.864 0 0 0 0 1696251.905 0 0 141736.1871 0 0 0 1100165.199 0 0 0 0 0 0 0 0 0 0 921221.9387 0 514678.6011 0 0 0 0 1027658.874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 778959.92 0 371972.0806 0 196376.8897 0 0 0 1296899.945 0 0 0 2679348.321 0 101519.8391 0 0 0 1983484.638 0 503340.1037 0 272102.0382 0 465146.8245 0 3863505.806 0 241031.7819 0 845388.1608 0 504109.2072 0 0 0 0 0 0 0 0 0 0 506869.4113 2183046.229 0 0 2325589.487 811079.3061 0 958218.4135 0 0 0 0 0 508436.8192 505954.5404 0 0 0 0 0 2032022.92 0 3073916.129 0 873344.6292 0 0 0 0 1014336.478 3091248.48 0 0 1524096.646 0 0 2224844.384 0 0 0 0 0 0 0 0 0 0 0 2333380.858 346941.3154 651731.1929 179128.8931 466200.2578 0 0 0 534206.723 1189562.768 1700290.243 376093.3356 0 0 1448772.741 0 1637108.211 0 0 0 0 0 0 1634594.751 1394057.42 1476459.216 496091.265 1065130.238 0 1974315.888 61642.84148 3267629.467 0 0 0 0 0 0 0 0 0 - - - - - 698.2883 24.6 4 698.3487_65.5 3358790.809 1007764.638 560106.4573 0 2995209.444 2611903.709 3764368.947 3736915.817 3346945.778 3565877.605 3593178.075 2955792.625 2562525.824 2869904.706 3338459.269 3909237.761 3031771.52 6409205.993 3546822.164 3369356.27 2504621.182 4827174.176 1773470.555 3406068.231 2784782.863 3000516.461 4027402.867 2829246.483 3925643.857 7520502.985 4412094.338 4073743.512 3137909.792 3857096.729 3536024.936 2955621.229 2655420.838 3610953.947 2850761.832 3810237.734 3994963.999 3997716.043 3833341.441 4518666.997 2655539.496 2279639.161 0 0 0 0 0 0 2493884.713 2220730.774 4057025.676 3795634.14 3789055.622 4419576.079 4483424.968 2919315.466 4689026.457 4139850.697 5237890.115 4688098.798 5262623.236 3962468.126 3558813.777 3305851.36 3302123.428 3394725.819 4301459.918 3770828.693 1688504.446 1694372.283 3271048.421 3304174.498 3666630.563 2755431.122 3417726.262 3461495.262 4301639.161 4208708.945 3753264.489 3839895.271 3752164.663 3198925.284 2929154.942 3290989.947 3457085.737 3622298.678 3408548.726 3257654.753 1745323.566 1679775.803 0 0 0 0 0 4526257.907 1686750.654 2050604.424 4070901.952 4487059.985 3877943.11 4801173.795 4501844.59 4748603.467 3990667.518 2020084.366 3904164.316 3907653.882 5026791.462 3475457.661 3581439.157 3737049.751 3952914.201 6653783.693 3632680.005 4082576.478 1728834.376 1655432.396 3864004.46 3661680.413 4298134.78 3766449.259 3394627.988 4026552.4 3749282.846 2345639.894 3579657.704 2923269.661 2712206.35 3569229.94 3154790.254 4035096.379 2825734.075 3563274.994 3314842.115 3751716.673 2428466.772 2292434.246 0 0 0 2115723.444 2312444.535 3192315.286 2560430.502 2598027.93 2982103.717 3341561.032 2699874.478 2851521.136 2886223.579 2906338.643 3426954.255 9215966.739 2784925.922 2809867.311 3093984.53 2994511.573 7210799.878 3010006.366 10631525.12 2971368.62 2950749.436 2513141.118 2489308.438 3031201.409 2807014.102 3081948.417 2861046.17 2916809.694 3046677.871 3004039.779 3003312.508 2981635.027 2529106.716 2857809.583 2953023.261 2834729.028 3154112.387 2808191.555 2847133.888 2698604.485 2801002.567 2249848.608 2245067.583 2024700.83 2658682.292 C16954 Disinomenine;Bisinomenine M+ACN+H Unique NA 698.3487 65.5 4 698.474_39.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 61968466.69 0 0 0 0 0 31874967.3 0 0 0 0 0 0 0 0 0 0 0 0 602748.2254 9762034.853 5367794.893 0 0 0 0 0 0 8036826.981 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5412309.391 6416827.356 11178803.81 7030245.983 7170889.94 4383508.057 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3988234.857 4795371.7 7562703.845 1319790.002 700860.9312 652882.9486 0 0 0 0 0 0 0 0 26122301.15 59455517.05 0 0 0 671189.8404 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 795500.5734 1165193.668 1306120.755 0 C18191 13-Sophorosyloxydocosanoic acid M+NH4 Unique NA 698.474 39.4 4 698.5009_25.8 34114422.9 28172906.61 17401676.4 27237701.41 21042836.57 20376740.12 25986398.18 27609530.86 28943143.83 28905657.57 28445689.87 25000084.18 25016980.98 23946262.54 31179089.59 27106304.37 28841456.86 27477432.56 27777235.82 29455280.99 23394723.51 19587362.86 26228587.68 19643398.33 18335196.22 18123741.16 27377483.92 26941971.09 29571325.63 67453129.94 27102487.37 28013703.9 29823590.23 29724650.52 23944287.64 11229874.8 24732597.28 25384094.93 31015079.71 27147494.48 34831084.2 34801146.01 26114731.22 31731054.27 19425502.45 19597593.15 16484487.35 14137207.61 23365651.77 16629408.99 5842982.723 5391653.634 10526660.47 12691195.19 29367074.69 36547373.22 31385656.99 26809766.96 21528994.1 24321303.25 31357372.55 31018302.36 22635289.33 26715868.06 29145556.26 30388344.32 29998200.84 47104400.6 34411580.38 28997489.67 28036847.96 33341827.65 12059329.04 11978473.13 33477893.49 32753917.73 30971162.99 41215648.37 36456457.7 26715246.5 33426972.07 39943092.9 29811543.29 27406293.24 32488783.18 34340715.38 27826269.48 36203685.55 36549693.47 35367894.6 34683587.3 27146584.11 12039765.3 11896359.99 7627928.505 10611745.85 19168319.6 22311395.44 20048655.81 7619260.607 9666337.065 9578111.577 28391780.47 25504152.65 31208586.85 35540595.86 18696747.52 26451386.43 20017708.77 32317410.56 27667386.64 37280305.36 34602240.11 30046212.38 35768866.74 38878626.54 36554544.93 29623504.39 30478179.63 31880857.3 11656046.28 11436440.72 38145356.26 29793118.37 30962936.38 30287076.76 44382421.6 32236642.43 22897019.72 35932150.03 27477941.23 44520690.75 25272426.37 25092021.58 35286069.73 27510522.43 36996594.23 28439764.15 40488992.68 26510624.63 9576316.396 10683396.23 7475720.749 12067795.74 24654015.29 21870873.11 14467158.4 13760722.9 18133650.49 18067698.8 31124871.16 32825520.44 30816422.96 37861480.46 29288065.67 35664952.5 0 0 34172094.47 35594699.79 35921647.71 34047513.93 29683875.43 29794642.52 21998061.71 30005033.91 24116317.07 19901943.83 18044494.28 23685425.03 30845601.18 24026874.64 31946041.53 22383553.55 27632725.18 30270374.65 24947236.44 28340328.81 24311470.05 21471480.82 26412397.62 24149969.39 32096917.47 35460711.72 34219976.36 16268051.45 16109968.16 11510464.24 10167917.63 20283301.29 34977347.32 - - - - - 698.5009 25.8 4 698.5615_55.9 0 0 1371725.324 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3110578.189 2540215.424 3390751.221 2595275.039 2173489.06 1745664.514 0 0 0 0 0 0 814182.6931 0 0 2353529.578 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1769803.938 1661021.848 3506129.057 0 4034694.059 1723266.789 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2123090.009 1830946.705 2982502.708 2539576.684 1581319.476 1828629.898 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2754826.986 2470809.459 3428614.609 0 - - - - - 698.5615 55.9 4 698.6063_53.6 0 0 0 0 0 0 1891828.504 1781567.228 2413237.913 2104868.645 0 603359.4671 0 0 2205241.77 0 2382239.895 1272428.152 1638305.303 1688424.491 903298.3901 1694429.214 296688.8815 2069055.348 0 0 2345225.501 0 1518000.103 4855849.719 573557.0994 1519127.746 0 885154.2834 1459452.343 4153431.607 1489015.353 0 640079.2851 1808450.186 618435.2305 0 0 0 0 0 0 0 0 0 0 0 640217.1759 224068.9496 0 659521.4219 1519822.465 2360640.302 1185180.749 2255743.692 3090351.51 712996.7967 0 3630202.848 1264000.585 1355180.502 1476529.911 1371779.078 2312389.985 1361120.023 3282709.714 2476129.371 0 337517.6099 2028343.364 1128309.27 1856450.352 0 2128731.668 730038.6511 3585529.654 2438430.779 2406338.506 2122735.849 968468.0812 1790916.975 3124437.05 1088277.801 700992.5737 1492879.729 1572425.928 209503.9173 0 0 0 0 0 0 0 0 616461.0672 427108.0866 2032721.528 3223164.933 1589532.693 1308763.868 1721844.749 1636639.152 2806621.31 0 1924113.733 1002895.905 4864865.039 1461484.11 2257932.131 2883604.352 1569542.338 3122653.279 1855217.019 0 82339.58737 204098.0832 3031264.714 1719848.408 0 1583188.713 2195990.175 1419625.157 0 2802104.676 2579484.56 1441354.7 1771561.321 1466733.944 989424.1801 2782326.231 556257.8007 1523875.001 1551598.224 3133665.257 512777.7563 0 0 0 0 0 0 0 397771.783 383965.8757 2341087.885 3226718.051 1718283.238 899981.2508 3289543.381 1349315.866 3185939.194 0 1459938.667 1706000.409 1256694.879 1815177.808 0 0 0 2029503.346 1870596.827 581721.3139 824907.652 1657916.869 2450525.518 2307785.488 1718332.855 1590013.473 0 0 2345813.497 1170241.826 276026.8537 428722.4946 2163192.339 2889880.741 1358154.405 1393959.05 1626385.123 0 542558.0961 0 0 0 0 - - - - - 698.6063 53.6 4 698.6246_23.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 692009.047 0 0 0 52761.79602 372152.7957 0 0 0 564279.3698 0 0 0 622385.7877 0 0 832532.0799 693789.6726 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267650.7648 491890.0904 355033.4914 0 0 0 716226.4617 564669.7404 0 376230.7317 508801.089 0 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698.9779 25.7 4 699.0839_24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333290.5683 0 0 0 103945.3263 0 0 731195.4753 0 274160.365 0 1267540.584 0 0 642091.4678 0 0 0 0 0 527976.9213 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9038.322591 0 0 0 909147.5083 0 0 0 0 0 139591.3116 0 0 0 0 486154.5031 0 0 0 0 0 545811.0625 0 0 247154.0871 0 434623.2348 0 460007.434 0 1211804.766 1480549.54 0 0 0 0 1103759.912 0 0 0 0 0 0 0 0 0 0 229014.838 833276.7718 0 0 659401.9202 620213.8269 967069.5481 0 373205.8007 0 0 0 0 372027.8831 0 1013946.318 0 391064.1873 0 0 347282.9792 2959271.262 292325.6676 89022.63516 0 0 317446.8277 369452.5375 0 0 277999.7055 0 0 0 515298.1307 0 790391.3722 2187240.421 0 0 0 0 0 0 0 0 655908.0901 0 0 521638.9493 0 264293.8915 0 179854.2395 0 0 446372.8911 0 0 0 0 768527.2328 371654.2356 1256104.736 0 0 0 0 0 0 0 535726.8149 0 2299271.003 583843.0689 871016.4045 0 912832.4925 417368.6041 0 301289.4254 0 0 0 0 0 0 0 0 C11701;C19027 UK-47265;Chloropropylate 2M+Na;2M+Na Multiple NA;NA 699.0839 24 4;4 699.1032_78.1 0 0 0 0 0 0 0 0 0 0 560939.9564 0 0 0 716687.5981 759512.6233 0 0 0 0 0 1884870.208 0 1882414.164 524858.7817 0 0 0 549975.4277 0 0 0 0 0 548933.2221 0 0 759861.7615 0 0 0 0 698498.3102 1117747.448 569116.1144 0 0 0 0 0 0 0 0 0 0 0 0 0 1349273.15 0 0 0 0 0 0 0 192060.9559 0 2286443.625 0 0 0 0 0 1864454.679 1658381.248 899011.0633 0 0 3121669.992 820955.1846 0 2023021.835 0 402767.0804 634507.1829 906356.4962 0 505661.8758 1483278.946 0 0 0 0 0 0 0 0 0 0 0 0 1964720.615 0 0 0 1287683.897 331179.1498 0 0 0 0 1150108.37 2682603.611 0 711709.4324 555309.791 471264.2459 0 499072.0236 0 0 1970214.769 325701.2205 391058.5097 407781.6076 333794.669 534222.6075 3574686.831 1066461.408 1071816.185 0 307628.9213 0 1142618.759 0 992751.8553 0 491035.8507 2135828.154 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1651150.105 1560312.617 0 0 0 0 0 2148526.272 0 219908.9193 187328.8275 459213.2345 0 0 0 0 2427584.396 0 0 0 0 963824.9669 1056032.364 0 0 0 0 0 663908.3243 0 0 0 0 0 0 0 0 C18837;C19881 Griseophenone B;GDP-D-glycero-alpha-D-manno-heptose 2M+Na;M+ACN+Na Multiple NA;NA 699.1032 78.1 4;4 699.1515_46.7 2454439.664 2970064.692 770129.8727 0 8410957.546 9219200.208 4107487.352 2423075.426 2440758.344 4693003.732 1923827.857 2316863.451 4271739.089 4452962.595 2916182.575 2231996.386 4248303.737 5182086.832 4444313.706 3714467.252 1936626.328 4703227.647 5451165.558 5788916.5 8806693.863 9327991.482 4177807.323 2885200.314 5232494.311 5954465.317 3574694.35 4252228.496 4674568.558 7416243.609 4650704.429 6324476.944 3837315.184 6370071.122 4657807.699 4886421.437 7629640.842 7334297.978 4162367.576 4909926.671 8282192.119 7742341.697 0 0 0 324260.7063 1820292.975 1882392.553 7708238.554 8077199.18 4113677.576 3497735.25 3461584.993 3888819.572 4116569.2 1221386.732 5151905.333 4704108.015 6633900.941 4466770.816 6125341.324 5121880.265 2637132.457 2820690.154 2082336.241 3534925.654 9523290.611 7644117.447 7706100.229 8249102.601 3844583.934 3271725.444 5117728.492 4835555.513 4947451.036 4424082.911 3068752.034 3349176.008 4585174.604 2821179.008 6145146.358 4635110.85 3571494.613 4231491.139 5080773.517 6030001.845 9497292.441 5464297.305 10378376.44 10455320.15 2066447.185 2114088.276 0 0 696212.282 799427.8248 6912800.63 6567876.83 2046184.995 5093321.486 5858326.468 4105607.743 3364808.231 4447631.797 6207609.792 8799363.254 6678697.431 2123921.66 5286731.145 3519054.258 3773501.468 4517747.819 6427762.646 4543959.507 2468855.201 4375645.923 6569100.886 6693801.701 3097075.952 5962608.271 4091802.856 5110807.958 4800888.271 5590441.263 3903536.83 2774863.428 4987657.506 6548230.239 4587497.273 8141045.979 7282166.919 5465914.478 3494951.713 7580163.259 4242276.712 11231026.39 8319150.389 7836135.182 740509.8075 866798.9735 0 0 0 0 5050415.186 4987454.266 4743190.328 4563363.772 3591387.154 3688059.404 3945878.263 5175755.289 8554500.4 8451138.51 1465704.007 2254164.566 7407896.866 3871401.471 0 8391999.487 8119051.188 6420883.583 5553949.023 5267742.613 5004784.531 7171563.957 6141185.886 5421469.937 5174319.437 3144704.684 6681454.96 5082496.531 5716242.927 7358546.995 5424597.183 5288633.621 5063892.19 5890475.965 5440913.537 1990026.173 5868471.008 6112289.564 5825955.384 0 0 0 537063.4535 C03686;C04684;C10942;C12402;C19979 O-Methylsterigmatocystin;8-O-Methylsterigmatocystin;m-Carboxyphenyl phenylacetamidomethylphosphonate;Inabenfide;Rabelomycin;Ustalic acid 2M+Na;2M+H;2M+Na;2M+Na;2M+Na Multiple InChIKey=JKUJKKGMOZDDJV-UHFFFAOYNA-N;NA;NA;NA;NA 699.1515 46.7 4;4;4;4;4 699.3185_24.1 0 0 0 0 0 0 1268928.483 1424471.046 315636.9475 391496.5911 396160.695 249356.0582 423216.4056 3671673.946 0 2083012.77 515072.4177 0 743154.8051 351371.4936 313582.4663 1256989.707 0 818956.6181 0 0 405748.116 1596007.93 0 0 647325.5041 282247.1382 0 0 0 0 0 615842.6844 257428.3821 337705.6802 1548191.37 0 1229102.78 0 0 0 0 0 0 0 0 0 0 0 671488.6003 291211.8713 0 329967.3868 0 599185.4941 333611.7865 0 481082.1808 0 239081.1971 1776616.163 332885.4226 0 487382.4103 0 3420715.609 2245396.935 0 0 0 277324.4396 955885.0849 601132.8378 393981.8674 1201222.133 495367.7773 642897.5433 641489.3995 476618.2768 3584040.863 2472483.292 414149.6644 0 1415384.468 341234.9648 323516.8523 1051306.91 0 0 0 0 0 0 0 0 227121.2818 0 770174.0041 0 653756.3645 0 379833.0337 441458.5608 2769172.898 403684.8292 0 758623.8717 316195.7826 1295816.722 1294642.886 328264.5747 0 1306977.989 673778.1107 1020390.847 0 0 1658430.687 1645901.496 1100501.791 1068639.987 693613.0085 339170.7348 0 1375809.249 723608.0514 176142.154 1515673.616 3534447.078 1617808.378 741297.639 58400.8893 400146.7738 1892805.915 192138.2117 0 0 0 0 0 0 0 0 0 0 583058.8626 326836.2638 297002.8153 380983.2583 1323118.815 297538.1946 0 0 0 398674.5228 606279.3935 0 0 0 0 1877081.214 615673.5689 0 0 411537.7385 952204.4112 4324738.622 830848.6615 1949595.584 523063.8168 706297.0573 0 513998.7401 0 419946.1104 2704299.55 502208.59 1338394.698 0 252801.2536 0 0 0 0 0 0 C02899;C10375 beta-Cyclopiazonate;beta-Cyclopiazonic acid;Riddelline;18-Hydroxyseneciphylline 2M+Na;2M+H Multiple NA;NA 699.3185 24.1 4;4 699.3477_65.4 3317304.233 2402015.317 1323304.469 592073.9591 1847211.915 1571323.955 862058.0406 908958.5957 968866.0053 889910.6861 811442.2007 852452.0675 907293.2886 939489.0666 902919.4591 2395372.555 861556.0982 815546.9525 1090438.942 892321.3525 920363.4554 881263.2719 2705486.365 981192.7314 790091.7834 1933629.94 793982.3763 696855.6881 927738.6268 1004116.125 853158.8158 963105.0594 2001590.73 1088227.565 1053740.072 820659.4262 828947.8306 926790.1404 936246.4661 873882.3448 904018.7921 900792.7392 1071469.933 980787.916 2171425.198 692293.1207 505494.0562 960458.1708 483641.3367 174532.0246 611425.1514 2038826.094 1896832.824 1500470.46 1438091.297 990398.47 956648.1551 1775462.546 1120379.691 988032.5395 1100165.023 1075732.165 1258830.377 1039325.13 1123337.648 1137678.626 888192.4469 916430.383 1046344.13 1180967.102 1263163.49 927367.6425 1507331.441 2459490.722 1080733.05 1018357.805 1162252.961 713572.4071 689157.3969 913978.6957 1150502.971 1469113.5 940346.5237 885032.504 1223796.757 1296637.381 1061098.656 1176122.93 934583.4041 1005025.449 1025665.418 914668.2327 1886332.184 2223830.98 763497.2418 216023.0896 602756.7475 1511913.89 1286087.987 0 1047211.53 739803.59 1382822.028 1039806.133 1383818.267 1089011.888 1144463.639 1880952.288 1071514.881 509454.4157 1048030.316 843208.2048 1272962.403 1155071.531 1212487.773 1256977.321 1216131.518 1208170.538 1036625.671 1175740.068 1385713.682 2255124.325 1152407.35 1139060.248 1155948.078 1146582.359 1037986.94 1038644.35 1640557.356 1018217.578 1253844.497 1027976.91 1215729.569 1131523.845 1166947.796 1093676.883 617367.4143 740505.6616 955712.3591 881011.1013 666062.8424 700793.952 1097291.45 62337.78918 2031075.038 540232.7511 581764.1301 481962.1648 734118.2206 692724.3755 1433510.405 1022097.917 847669.0779 809414.1159 985744.8094 1097887.692 2373555.054 1768116.144 848397.6195 1007349.922 1036222.114 1019358.116 2548277.61 2813306.38 3803312.387 1074590.211 1018434.696 852304.828 720362.6462 842936.9763 987088.4465 843104.5036 851354.0564 981191.7351 938116.0902 1120038.9 952407.8141 1072587.343 1075936.49 973036.3582 1017090.437 793356.0516 1070079.407 808607.5606 956295.7523 1749358.683 1089743.193 1490822.138 627701.1036 523004.0161 745599.2781 C00915;C04216;C17436;C18411 Benzyl viologen;all-trans-Heptaprenyl diphosphate;di-transpoly-cis-Heptaprenyl diphosphate;ditranstetracis-Heptaprenyl diphosphate;Fenpropathrin 2M+Na;M+2Na-H;M+2Na-H;2M+H Multiple NA;InChIKey=LSJLEXWXRKTZAJ-YUIIPXGZSA-N;NA;NA 699.3477 65.4 4;4;4;4 699.5016_25.8 9862441.181 6253455.64 2170462.468 2999516.229 5467202.603 5245382.249 7455584.619 8322427.117 8445765.565 9485934.859 9110320.671 7591447.306 11426747.84 7473066.738 10460805.77 8660501.37 9052893.922 8516879.209 9601558.064 9372962.781 6677245.867 5803026.181 8338481.979 5873732.263 4545689.139 6700111.991 12732200.1 11531869.21 9536356.043 2438560.46 9106628.917 9252948.807 9537814.104 9616883.105 7423479.634 0 8299515.183 7928550.045 10435434.64 8431380.444 11259382.42 16290861.61 8040805.334 10625809.53 5151984.6 5074233.066 4012771.028 2861139.059 5195764.34 4331931.89 2584367.371 1226686.272 3232109.378 3634298.858 8201524.356 11059258.57 8763264.937 8151979.884 6671110.516 7414694.83 9553095.158 9292401.398 7009482.657 8217067.677 9061554.84 10023934.25 8943431.439 14528687.15 11358303.25 9094731.98 12264749.49 10690535.81 3423962.401 3498933.63 10281911.12 10046216.06 9418263.643 11991141.67 10399233.59 7653447.559 10163993.63 12094669.09 8931788.553 8635826.434 9331059.559 9699756.358 8233410.487 11083106.55 10850286.33 10177948.79 10104101.25 8456059.135 3468463.642 3311829.213 1318622.374 3311377.36 5294600.151 5763708.493 1844708.792 1794879.826 3351039.868 3281727.489 8970232.379 8916507.66 10080133.06 10890891.75 9120225.431 8791522.687 6974918.504 9006857.954 8000865.959 10448014.63 9423081.029 8458035.515 10096322.6 11666686.33 10970439.2 8568033.934 9288867.867 9442669.858 3760965.87 3838281.748 11691800.6 10045470.87 9672993.23 9817904.597 13561914.41 10385134.97 7505894.196 10400183.92 8461162.736 12900627.5 7973991.004 8085773.749 10768939.43 8495182.358 11110408.79 8952432.914 12117428.59 8277786.823 3186904.366 3323059.979 1249794.628 1463467.263 5867986.915 6176509.314 3912900.029 3778994.552 5632511.2 5748748.073 8188480.714 8848880.217 8576380.041 10238438.74 7895301.687 9806774.274 4912950.397 0 9057612.384 9961806.984 9674355.752 9346161.738 15706222.65 13629385.12 8534143.491 8836501.37 6944116.467 5762742.31 5570598.793 6863492.847 8958937.129 7732032.308 9435931.156 6832034.642 10877711.01 11964074.69 7489433.488 9421884.688 7412042.917 7561251.95 8029167.297 7696090.023 9150460.429 10303345.75 9703912.431 5211370.733 5319180.179 3919057.029 3891957.246 5936129.95 12804543.93 C15861 1-Hydroxy-gamma-carotene glucoside M+H-H2O Unique NA 699.5016 25.8 4 699.6514_23.9 0 0 0 0 0 0 282738.0168 372867.4066 392392.9592 369292.6073 359333.4455 390039.1533 616342.5813 380249.3963 566860.0113 574375.1182 340073.5633 545555.9899 377434.0045 339384.2868 411471.4034 375484.6268 0 567761.9369 0 0 267432.1676 464420.85 338013.6306 0 807566.9868 370493.4827 0 369795.9334 434701.8643 0 417766.4571 464996.3752 384605.0372 445027.8506 410692.442 330954.657 303653.2155 377010.9625 0 0 0 0 0 0 0 0 0 0 933581.7681 329562.1981 0 540623.8211 341098.4426 983688.0726 613702.6325 517938.7205 551498.15 0 389774.4941 711018.8096 935855.2604 351552.8465 447487.5754 0 875263.3712 726779.3843 0 0 90551.32995 816408.7988 566580.2019 332552.5114 918354.9964 192493.1215 639380.08 50262.25504 942465.6051 208820.3747 952080.159 888969.3976 1220110.251 0 421955.8646 153477.3785 351276.2857 1072285.807 0 0 0 0 0 0 0 0 0 0 0 0 0 89437.81208 644212.6849 1229641.206 1082310.517 857508.6206 396286.0383 280087.3797 455069.3534 580168.7941 1163328.341 799149.8821 561075.8909 249013.0684 359030.2569 917941.9798 0 0 259706.7246 428418.8563 490075.7266 339444.2971 956092.5678 707558.731 871538.5619 586513.9642 393602.9229 502774.5453 933289.3478 762372.157 554880.3988 365586.0849 0 705418.891 384284.4122 966614.3716 0 0 0 0 0 0 0 0 0 0 222021.3178 194854.0121 0 0 698272.1373 319927.8721 0 0 431069.2891 550311.7277 222810.3392 130331.1134 0 346427.7128 761509.3855 596220.0721 550407.0016 0 0 397533.9617 763679.8789 1388208.688 390335.3046 229192.5973 450476.6977 953662.6612 286880.9604 1557752.475 324377.5478 810704.1328 515372.4787 1505960.144 494566.6241 282205.9674 0 0 0 0 0 0 0 - - - - - 699.6514 23.9 4 699.8181_24.6 0 0 0 0 0 0 293184.7595 456568.1811 669237.6397 0 617051.5341 0 565518.0353 647327.4203 832149.8764 1029881.481 796313.9596 1145263.216 1010077.807 1077652.699 874391.0771 549541.427 0 1310259.305 0 0 704905.799 1068522.058 0 2183866.958 0 663745.0782 0 409952.7204 612524.0353 3244533.915 671814.2719 551732.4002 459238.7575 747176.6471 0 0 0 756430.2694 0 0 0 0 0 0 0 0 0 0 572113.2027 462379.8895 0 404071.8384 1197439.642 0 611953.6341 557758.9422 983490.1997 619423.3941 1299147.598 2040336.604 833311.2306 621308.0896 1371868.094 404756.9229 1025017.673 773180.0902 0 0 750141.6276 760360.5673 1370372.145 180694.3549 1869856.659 234805.7642 1403477.243 431766.1376 1726212.517 1029790.733 2216891.042 1576767.119 796387.3996 265747.7977 664237.9613 552521.5537 759890.2491 1033292.022 0 0 0 0 0 0 0 0 0 0 342784.1525 1016893.301 808793.13 485156.025 848576.0226 1310544.627 958856.3711 920105.374 734347.2244 191023.3986 1770792.149 327459.8689 971615.0582 827557.6937 1082682.41 1566891.685 590589.6705 1211142.785 0 0 1257827.451 1046068.506 1104243.085 676187.0236 522602.1859 512278.0461 1102058.851 930693.9694 215708.2797 558343.2916 1895915.01 1863257.335 0 0 688038.2649 0 1159666.335 690187.3793 0 0 0 0 0 2251566.609 0 0 0 0 809271.182 436978.8626 445234.329 384648.2113 588300.9203 382955.9071 2564721.153 2881316.354 747633.1279 914231.8193 931580.6459 526825.1921 0 398564.3679 959753.0444 874458.4719 783054.1395 0 0 606220.9333 634422.4395 1403845.366 862981.6705 1254807.513 632061.0658 931680.8303 671423.7925 940243.8899 1158716.04 1094814.901 956054.3442 822912.779 595376.106 515463.3319 0 0 0 0 0 0 0 - - - - - 699.8181 24.6 4 699.8502_65.5 0 0 0 0 0 0 635455.1166 1092837.284 1159093.398 0 0 0 4179993.811 0 0 0 827128.8355 3862378.607 1456969.925 0 0 0 0 802021.2038 0 0 1709926.171 800726.9525 0 0 0 0 0 2528543.954 763814.4572 3180072.003 2809077.654 1520943.718 1166166.017 580912.8077 1357774.66 0 0 1539376.674 0 0 0 0 0 0 0 0 0 0 1353326.491 615576.0226 0 8620221.775 1163582.732 0 0 1818343.733 1618397.162 0 1890397.088 0 624439.3488 1234673.183 4009388.282 652392.0115 897446.5108 1483154.89 0 0 1750731.654 1291202.807 1916052.764 826143.9349 396462.7332 3192197.902 552425.0818 826469.9876 1226057.574 2355722.746 2587065.871 728543.7473 1383333.826 4671708.081 634780.7169 1170282.066 1437961.317 1376293.503 0 0 0 0 0 0 0 0 0 0 1669286.053 780414.7614 1925701.984 649579.6845 4849711.422 2716010.548 2927320.844 0 1031263.232 624905.6961 6883023.794 1407089.869 876771.3343 1291028.839 515115.2635 0 0 574739.8614 0 0 347039.6276 0 832097.8892 921026.8629 700532.7141 1691619.603 0 2044704.818 0 0 2052321.947 1681054.591 2971837.273 1079379.928 629528.9464 0 1422283.154 1672403.905 0 0 0 0 0 0 0 0 0 611117.3292 2339755.174 4206544.892 1438756.566 1320185.854 1697357.238 1341144.272 3590857.568 0 0 0 1008361.23 0 0 1248800.581 2543340.913 0 0 0 0 8218194.625 0 989516.5313 1355422.354 836824.5735 0 1152506.408 931138.1399 0 883070.3395 0 828691.8615 1663315.563 1463027.182 1126903.857 0 0 0 0 0 0 0 - - - - - 699.8502 65.5 4 699.9001_65.5 0 1813433.074 1535833.81 1601764.881 4511450.143 4409670.432 1636640.757 2987268.043 2083526.442 2485860.25 1625807.527 2028189.012 1788250.252 2418647.291 2908032.921 1907414.58 2025162.995 1695083.466 2116615.795 1896940.192 1958336.741 2426360.23 2890821.481 2656561.862 5111358.353 3331331.598 2600163.639 1849580.149 1784060.881 3083940.863 1931218.478 1593113.525 2356036.588 2167312.179 2512702.295 2507355.695 2131837.272 3640192.619 1660827.276 2491119.901 2540366.026 1965284.438 2332157.03 1741158.62 4081817.451 4307011.87 1968901.2 1295400.621 836890.044 1660577.577 3466294.688 4300076.528 3713688.204 4416821.265 1830708.182 1882262.567 2094814.674 1731500.425 2509655.841 3147427.158 2395673.895 1923637.402 3084448.064 3351931.87 2208691.148 1753981.423 830749.8521 2682348.546 2000151.385 1403536.269 2228649.964 1672585.314 3218255.155 3632667.84 1985258.906 1429457.204 2414116.179 1589115.281 2209833.033 1958677.303 1717439.273 2240152.313 1936471.34 1642594.903 3010939.677 1605332.757 1725052.694 1432019.304 2377473.318 2100333.663 2566059.758 3193782.634 4997809.99 3808502.01 2731170.171 2608652.653 1062041.251 846830.0379 3407710.728 1672497.593 2780969.183 2585257.708 1791510.566 2044991.644 1302208.4 2557300.402 1840593.174 2114002.027 2745501.274 2119634.157 1584980.499 4274291.414 2870973.374 1873405.392 1552104.413 2077551.208 2092653.657 1610073.605 1623935.323 2421168.91 3104412.09 3287936.035 2402559.352 2743503.988 3320421.868 2733139.516 2424670.383 3021728.306 2209779.235 1537184.645 2505955.644 2357517.809 2256535.824 2506838.996 2685758.804 2229088.053 1766375.195 2108126.165 3213951.456 2676271.579 4309212.218 2912997.152 2500910.537 1729987.774 1890785.489 1993647.335 2761958.478 1106147.946 1933881.662 1862722.341 1997884.23 1935805.751 1471081.537 1625998.576 2115082.887 1811891.303 4052764.459 2469572.203 2420149.044 1961123.799 2819415.244 2772941.185 3414892.512 3133442.159 2166967.008 4177593.191 2834404.034 2901867.622 3082213.436 2475825.59 2750409.655 2429545.304 2128143.688 2241807.636 3011768.387 2325551.707 2334094.116 2061300.409 2260829.994 2523520.383 3072930.633 3587432.802 2174901.974 1781455.607 1633672.318 3673821.863 3033619.566 3129944.099 953540.5942 724648.0857 1287046.229 - - - - - 699.9001 65.5 4 699.9849_24.2 0 0 0 0 0 0 137353.9909 166683.2777 290738.8011 263256.3863 0 211836.2169 482246.0323 348118.4752 409172.3618 211124.6668 153117.1787 233063.0373 363090.9479 193925.2885 305262.7759 0 0 217441.9725 0 0 217894.1065 281766.039 152284.3877 11326652.36 466022.8148 361051.0463 0 178451.853 314652.4529 0 291176.8059 0 357229.6202 471606.5455 154111.2087 124507.2339 403428.0155 145347.2677 0 0 0 0 885417.6525 0 0 0 0 0 0 0 0 457847.3189 1840792.41 783503.3214 1045431.273 0 423202.6091 0 0 1003227.2 1354434.477 0 1172964.932 0 432067.6418 2218304.477 0 0 0 680367.536 3012291.636 275056.451 0 708365.0723 755048.9788 0 379479.4058 489290.1146 1252245.035 1013910.92 1630244.505 0 566671.8382 151567.1654 455661.4789 91551.20048 0 0 0 0 0 0 0 0 0 0 0 166793.6989 0 0 613519.7578 2324655.029 1018271.365 241671.4508 1940973.805 810518.8001 0 1347475.32 1232923.041 723981.736 763128.1618 0 1344017.813 0 0 0 999113.9406 52682.05644 290095.1005 31919.12455 1197897.396 473515.9076 408083.0203 0 0 1671043.764 1197446.82 306732.6131 1172232.464 270890.6309 0 706554.3905 1004588.437 0 0 0 0 0 0 0 0 0 0 0 189328.4132 145099.5477 72520.1169 181102.4975 0 143459.8179 0 11361810.25 462943.026 332342.3136 495884.1132 248487.802 0 396612.8264 544744.8011 167941.0859 569947.561 0 0 470128.8065 285396.4259 779601.2154 327300.425 231112.1191 286988.0385 518819.4801 199898.7094 466660.8875 0 299505.4805 230062.6278 505175.5592 456441.8474 214669.1093 90104.97639 0 0 0 0 0 0 - - - - - 699.9849 24.2 4 700.0558_23 0 0 0 0 0 0 216794.6154 120368.5284 0 2322826.573 0 0 188340.2523 495384.3055 178165.7033 191782.4342 0 0 0 0 0 0 0 672499.5871 0 0 0 291486.782 0 0 0 130823.3808 0 237777.7745 321137.0847 0 0 0 0 51995.82615 0 0 0 0 0 0 0 0 944490.7815 0 0 0 0 0 0 1815766.481 0 0 0 0 0 0 0 0 1074099.817 288386.2741 0 0 717517.595 228817.639 233963.6003 0 0 0 0 119755.4653 0 0 0 0 247017.6021 0 0 493532.9138 0 91936.10239 0 0 473708.5629 127581.1842 227024.3025 924361.4719 0 0 0 0 0 0 0 0 0 0 0 0 0 234388.0709 0 1186947.533 638607.9269 0 0 0 197719.7992 0 0 360053.1206 0 0 718836.4169 0 0 0 0 22549.91945 0 408703.9748 0 415085.5977 255468.2749 0 1358106.418 2116478.283 284454.7725 531142.3204 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200155.3624 0 0 0 0 0 153463.8551 0 0 0 0 0 0 0 0 0 256667.9029 616387.9841 0 135301.8624 398892.9106 582105.0115 471050.8807 0 0 226845.7322 234272.0821 412804.2894 0 0 0 0 0 0 0 0 0 C18520 Flubendiamide M+NH4 Unique NA 700.0558 23 4 700.1527_24.6 0 0 0 0 0 0 223183.8924 312202.857 0 298861.1584 243535.4665 396482.1235 428886.4537 369938.5285 299657.8163 655838.7049 457094.0994 304521.8359 596579.7377 418237.197 339210.2761 360352.9113 0 513950.47 0 0 244704.8509 972784.9633 258026.901 3691009.765 529419.4478 335996.1364 0 226782.0713 361875.0163 3735996.766 445664.3798 239464.7707 328888.3756 207509.1411 252587.5967 313155.5123 303834.9714 353818.1726 0 0 0 0 0 0 0 0 0 0 868999.4795 665315.2168 0 0 1246441.436 986951.1885 236530.8862 0 0 0 442948.2259 928609.4929 193915.1299 0 416973.5944 256075.6454 817244.3469 188978.6742 0 0 298279.5682 744607.2673 1894257.876 370211.77 304540.2697 0 956169.5216 0 1961772.69 665995.5972 1604688.529 562378.5605 552525.5244 372592.6392 700885.4306 474157.4416 799088.5436 1984619.975 0 0 0 0 0 0 0 0 0 0 0 1040694.139 78190.70428 0 1071156.533 826484.7224 1243166.249 1044075.581 1179021.04 161096.6495 565913.4187 804330.9566 1244083.653 1393647.567 301339.1669 0 859949.1784 1875453.203 0 0 1263698.515 562810.0496 2285276.777 544166.0677 501855.851 840906.5061 276401.1032 790552.0689 0 255813.5793 545087.0369 884766.6248 0 568097.8983 553761.0815 202265.7557 882903.5932 725164.7405 0 0 0 0 0 0 0 0 0 2328041.474 222514.7039 490415.8184 343033.9625 142745.2004 245308.1781 531094.8524 3014464.715 3653821.833 543309.4887 228675.3549 449571.7253 229283.167 0 284988.5523 278451.8469 351070.085 323772.261 0 0 576069.8362 476945.8503 949329.0337 258859.1187 347311.8751 297875.3635 602821.356 518101.8948 369916.9327 1006846.177 422983.7075 796785.3163 561347.6504 231328.499 190523.0753 144620.0232 0 0 0 0 0 0 - - - - - 700.1527 24.6 4 700.1987_23.3 0 0 0 0 0 0 0 184391.7282 0 143349.3464 0 0 960099.8586 0 505171.4275 84208.97472 0 0 0 156883.9522 0 200218.1745 0 0 0 0 0 0 247629.2247 0 507927.3457 0 0 82031.13826 0 0 0 158341.9133 0 0 73341.41713 0 155172.7543 0 0 0 0 0 0 0 0 0 0 0 0 51161.16875 0 0 0 0 0 0 0 0 0 0 0 0 538588.7566 0 0 325965.0683 0 0 0 0 0 0 68120.80567 0 92750.95844 133003.3643 0 237638.7313 219630.3919 0 0 0 0 294629.6852 1351121.34 156171.5729 0 441015.3461 0 0 0 0 0 0 0 0 0 0 0 0 541032.3248 0 951538.39 0 0 0 0 0 0 0 0 0 0 2833917.363 0 0 0 0 0 0 0 0 0 0 0 0 351292.9652 282151.9984 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279166.0247 0 0 273335.028 269413.2089 0 0 0 0 266435.0279 0 0 0 0 264917.0506 0 2077399.019 0 0 0 0 1009678.661 0 326118.7261 0 967830.0641 0 0 0 62881.05995 0 0 640074.9614 204587.6456 0 0 0 0 0 0 0 - - - - - 700.1987 23.3 4 700.2449_29.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360321.0654 0 0 0 0 0 0 0 0 1656833.708 0 0 0 0 0 0 0 0 720317.7927 420255.039 0 0 0 0 0 0 0 0 789308.9082 0 0 0 0 0 0 0 0 401659.5089 525838.884 0 0 0 0 142919.7021 387344.9844 500785.4732 0 0 0 0 0 976350.6622 2063599.458 0 0 624245.4936 164668.8402 876474.8957 1469399.705 0 572065.8898 0 0 0 477239.2046 467639.4321 0 0 0 0 0 0 0 0 0 0 0 211153.0224 0 0 0 0 0 0 0 0 0 678646.1146 573656.3475 0 0 0 489708.3504 420778.3536 0 397225.4396 0 0 0 0 0 0 0 0 0 0 0 279965.4028 2406286.162 0 0 0 2202632.767 0 0 0 0 0 0 0 544175.4943 0 111561.5206 473997.2185 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400162.5254 518658.0495 0 0 0 1383658.391 359581.7372 0 0 0 0 371817.6507 1097160.102 1383142.27 0 0 0 368219.1049 781982.3895 1761447.369 582668.4161 0 2105180.121 0 756084.8692 0 535183.91 404920.8409 0 0 0 0 0 0 0 0 0 1626247.558 - - - - - 700.2449 29.8 4 700.3162_23.7 25237.39842 0 0 0 0 0 168503.215 679589.8688 0 178481.1058 64285.4091 198082.9325 159638.1629 275795.3596 868186.5384 1004826.869 222433.0812 0 549054.5437 696428.2129 157311.9691 120411.5997 89330.86721 232014.491 0 0 0 1432342.513 0 0 587857.2774 0 72006.69434 176018.0265 1092079.326 0 297574.3239 240954.7155 50707.40193 1203599.599 261080.4585 1217434.911 445362.0859 0 0 0 0 0 0 0 0 0 0 87970.34982 1011877.71 351751.6307 218540.8218 461168.3043 0 662393.1942 223811.4623 0 160356.5169 0 443061.9084 665761.806 310604.8876 527257.28 427752.5123 348083.1663 544927.5136 839726.769 0 0 301126.7074 173767.3242 1740731.095 263097.7433 199804.3341 222372.9725 0 1955569.751 345279.5732 572101.1541 385859.721 0 824027.2206 234500.663 121940.6971 349921.2685 142114.528 298352.0675 0 0 0 0 0 0 0 0 0 0 0 283308.8203 449444.9809 0 1288394.822 257514.658 717503.2084 55778.70092 84938.14026 455481.8321 543950.3448 642228.8982 0 0 670065.7698 0 2300872.347 0 0 0 404336.0421 0 192684.2893 283586.4273 184663.2717 31805.6659 663797.4744 251514.3174 769422.8569 290899.2637 333007.4027 1123220.949 0 1895224.271 413221.9849 293178.4531 618537.6668 0 0 0 0 0 0 0 0 0 0 0 802948.2208 0 742285.2636 0 295606.6986 341826.1151 0 0 0 225572.0456 358480.6696 181530.9478 0 1527357.137 0 0 1434162.442 0 0 445519.4148 95094.26775 0 685970.5547 106498.4443 106979.4081 287903.9644 0 163450.2796 0 736645.3393 1217767.666 0 218949.329 273741.7746 78536.50823 0 0 0 0 0 0 - - - - - 700.3162 23.7 4 700.3391_23.2 0 0 0 0 0 0 0 499418.3437 0 1078428.059 370422.576 40157.54348 220072.7969 0 254622.1121 530534.9307 1102748.544 404676.2298 220836.8489 187993.7904 0 37634.47924 0 0 0 0 0 183452.8665 0 0 0 340498.1664 0 383870.8107 99042.29966 0 169916.8701 86741.53978 64512.87055 1345702.603 529286.8751 0 243104.7972 131555.1838 0 0 35268.86 0 0 0 0 0 0 0 77227.2495 201716.4702 0 206848.0921 0 618322.915 1079873.629 411245.6793 44637.72832 0 0 199898.8039 168661.188 0 714589.8854 0 447248.948 70242.60203 0 0 294808.5651 270052.3155 140010.6968 1966706.398 48431.39217 542373.4189 132333.5957 1669928.028 0 0 0 266658.9979 241780.955 0 47743.45665 0 81123.25898 104506.9771 0 0 0 0 0 0 0 0 0 0 153448.8832 422963.7887 69424.13938 198979.5191 473428.7589 383222.0597 0 281422.4821 272220.7633 515109.2536 0 140559.0816 486729.4127 279043.6481 948977.1186 1168637.169 189660.7074 0 0 0 0 85900.68032 342940.7448 243068.7486 180702.5327 179735.2041 564040.8323 0 0 0 971520.5763 455937.8697 74312.36702 573615.057 626976.535 167356.2287 0 109841.7202 0 0 0 0 0 0 0 0 0 0 108299.0298 119192.1705 486820.0999 0 0 176864.1066 0 0 631766.523 314473.135 0 118521.6502 0 88307.62986 0 156474.3233 231365.6242 0 0 0 0 0 0 148715.5477 178802.7225 0 389492.3595 0 0 1297114.108 110905.4111 1026540.345 166281.3121 846987.0233 491544.0463 0 0 0 0 0 0 - - - - - 700.3391 23.2 4 700.441_27.5 0 0 0 0 0 0 1689719.564 1478734.808 6532476.749 0 1720164.728 0 4340316.838 0 1211398.697 0 0 1292537.574 0 1351016.664 0 2482624.818 1745662.908 2387305.816 0 0 0 0 1168342.906 0 1522541.004 1332005.005 2286750.484 2642421.775 0 8202213.378 4084816.25 0 0 1051972.193 0 1462338.099 2424638.79 4315193.787 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4490114.139 0 669695.1103 1370120.532 0 1460278.31 0 1539968.217 1697148.088 2088538.524 1382087.098 2667258.678 843822.8521 0 0 2627488.406 3926789.997 480767.1213 6160514.922 2067644.764 5560923.793 4956620.972 5749816.34 784333.8957 1931022.585 3010751.416 0 1924104.622 3582582.088 882966.347 3639107.197 1565468.818 1362169.052 0 0 0 0 0 0 0 0 0 0 2439099.677 5189647.332 5106264.358 175389.9541 5072529.432 525548.3766 1067761.268 4674402.389 0 2052159.322 1641807.805 782583.8885 0 769736.0003 1428832.407 0 1232170.549 4592692.578 0 0 5110993.354 5135798.012 0 0 0 1707853.691 5439238.058 0 441108.6767 1852862.555 2425818.333 1015622.417 6886713.44 4036433.957 1159592.64 3830749.841 0 1729395.754 0 0 0 0 0 0 0 0 0 0 1896964.777 2679709.801 3286071.36 2570022.082 1266228.963 2731101.86 0 0 1606919.288 3452714.797 0 2904325.393 0 3770336.314 1717362.394 1041945.651 1410098.114 336053.5892 0 2164685.007 0 0 0 0 0 4984042.19 0 0 0 0 0 0 1197774.456 1765808.422 1405442.103 0 0 0 0 0 0 C11055;C15706;C15707;C15708 Spinosyn B;Spinosyn H;Spinosyn J;Spinosyn K M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O Multiple NA;NA;NA;NA 700.441 27.5 4;4;4;4 700.4708_37.9 0 1445141.672 2686357.646 0 0 0 0 0 0 0 0 0 375149.4302 0 325722.7665 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4774556.926 0 0 0 0 0 2858138.699 0 0 0 0 0 0 0 0 0 0 1305736.933 1081384.592 2221646.056 1619572.669 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2331304.43 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2420747.047 1564288.83 1862095.642 1619329.426 1587968.2 1898539.912 0 0 0 0 0 0 996458.7446 0 1963968.986 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 738518.935 0 0 0 0 0 0 0 0 0 1288382.474 3059951.236 1786051.761 820638.6862 0 0 0 0 0 0 0 0 0 5465813.432 2588480.222 0 0 0 0 0 0 0 0 258024.6626 0 0 0 512368.4937 0 0 0 0 279745.5927 455808.0269 500990.587 0 0 0 0 0 0 0 0 0 0 1211911.333 1745173.206 0 - - - - - 700.4708 37.9 4 700.4862_25.5 0 149134.4006 0 0 363958.6802 381095.5309 723621.9047 1286159.479 2048979.905 2024798.779 1634934.857 699509.753 2508416.347 1973104.275 1514295.211 1648361.336 1898570.136 1918361.265 2188362.846 2283275.429 957129.7978 2779790.396 651498.5682 5693868.67 380709.563 445925.334 751061.3517 2852202.847 824168.0907 6986514.187 2756242.844 2383481.699 1953039.314 860317.7325 2681457.589 4101370.702 0 1014062.644 2453821.612 2166475.224 1105314.624 3083535.36 861272.6364 1157346.979 0 0 0 0 0 0 0 0 279970.1522 0 1093943.036 1262044.666 1082738.768 2147335.172 930526.142 1075295.847 1461079.451 2526858.819 1764444.912 677200.6514 0 2092371.557 2128791.317 1909631.259 2115024.786 3453463.59 6006736.096 3098663.773 399249.9103 324204.8347 4071822.861 927839.8788 1944902.775 1293197.094 1214304.491 528713.2059 1306471.136 1883801.137 1571318.336 2520502.969 3318836.915 1651587.137 2518828.137 1511512.09 1801389.608 0 874858.6175 2506263.17 0 289640.9477 0 0 0 759567.098 0 0 542793.9011 553953.8696 2690001.669 2670794.018 1359144.534 1285514.48 1685395.74 2364262.142 1748768.172 5308478.192 1217073.103 837687.1332 1069167.255 1115581.119 1303884.001 1498605.892 1054023.612 1516293.858 2577021.475 1795907.085 431663.4256 665227.6151 4875224.095 0 1568057.579 1870504.212 1643032.837 2096857.569 6048508.364 1294797.611 2203934.526 1323116.981 3486001.305 2416060.401 1001157.224 1269630.949 1504631.677 2069028.388 1490015.83 2378705.553 527159.1744 505231.8229 0 0 0 0 0 0 0 61113.67417 715192.3761 799238.3741 875365.7773 1022509.867 2093198.37 575956.7735 3626563.538 7676740.032 3180108.824 2246541.423 1490995.343 1993329.67 0 1475384.562 0 1250151.193 1596227.111 300290.92 234299.2038 2242966.381 909777.9564 2072503.49 1955400.062 2637954.439 1200740.751 3119949.672 814031.1167 1920589.645 2661418.116 1832555.88 1086792.228 1839074.579 2334894.924 1461029.477 484335.5005 0 330747.0024 0 0 0 777659.7566 - - - - - 700.4862 25.5 4 700.5031_26 2161950.649 1285863.416 0 0 1340528.008 1396033.976 1591253.195 1777154.246 4671582.24 2654411.269 1875239.504 1628055.474 1592906.31 1578285.297 1829276.663 1716282.391 2515867.807 1782062.672 1849119.429 1897211.166 1556450.227 1253835.934 2517260.669 1308356.256 1286419.752 1305707.258 1768531.971 1437716.392 2059996.091 0 1834593.518 1974772.045 2154113.172 1873205.709 2189448.769 0 5124514.666 1536102.313 2195425.684 1724829.77 2937300.53 2574232.779 1799615.431 2190492.473 1787587.243 1337694.867 0 0 2990810.421 610007.2122 0 0 522456.8497 552907.5855 2193491.42 2673449.736 2126134.918 1973023.863 1522339.449 1615530.378 2203300.536 2178623.004 1593497.363 1879633.544 2097821.555 2274403.834 2118362.18 3608057.29 2589531.304 2182393.206 1760129.219 2562352.296 563494.3212 565643.3973 3144507.028 3595224.384 2896665.84 2701752.696 2347230.554 1303355.178 2083703.018 2769724.706 1867229.76 1566760.913 2293047.654 2213760.702 2471628.166 2804750.573 2612231.841 2454254.806 2226903.963 1704368.105 540507.7022 438985.3106 0 0 3293544.028 1206813.782 0 0 909459.389 913980.6573 2888286.29 2604174.178 2190893.744 2259156.732 1192622.82 1661259.193 1122986.191 1625941.458 1721604.042 2251511.514 2142372.049 1537783.892 2358829.013 2287828.714 2952771.378 2209707.853 2217673.971 1694003.494 924551.9881 896247.9515 2606059.079 1895882.391 1966880.042 2547395.997 4272069.173 2131939.047 1279899.467 2843216.299 2136274.63 2570272.767 1301258.814 1487685.423 3007450.622 1618670.416 3553119.287 1933157.774 3347157.322 1689864.191 910922.757 847025.8833 0 0 4494439.74 920646.3298 0 0 1265682.222 1028281.156 1719131.961 1837940.081 1769245.688 2277314.832 1824092.83 2491364.123 0 0 2487690.475 2235614.842 2409744.034 2079831.117 2139142.315 1737008.995 0 2032169.892 1182960.352 1020892.632 1027060.01 892765.3198 1916260.719 1709188.846 3377943.49 1088597.149 2224074.813 2316711.92 2272275.149 659149.0225 2776574.641 1508057.005 3152549.71 1621302.037 3644113.351 3560317.187 2639339.972 958634.1913 1039878.513 0 0 2721754.003 3282800.874 - - - - - 700.5031 26 4 700.5255_30.2 4990565.314 2316390.15 1322974.118 1544114.062 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1551486.623 1876179.323 1760108.533 0 2099461.988 2448409.859 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2250090.986 2736253.987 209384.9615 1201694.462 868488.2361 2418072.373 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 970347.9697 853106.7131 3367369.568 716608.7306 468054.4327 1951928.85 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2548583.051 1252400.264 1328736.428 3646004.669 C13877 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine M+H-H2O Unique NA 700.5255 30.2 4 700.5577_53.8 0 1450492.176 1472847.723 0 0 0 440331.4958 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1747484.746 0 0 0 587383.4896 0 0 0 0 0 1075866.969 0 0 0 0 0 0 0 0 0 0 0 0 3022097.834 3497079.457 4258150.883 2901790.422 1910228.312 2086587.591 92122.41416 0 0 0 0 0 0 0 0 0 940938.7369 1702534.643 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147002.7075 0 0 0 0 0 0 1644744.392 2764534.669 2779876.644 1484691.668 2065828.775 2295952.241 397913.4352 195286.9202 0 0 0 0 0 0 0 0 1242069.823 0 0 0 0 0 0 0 0 0 354975.862 179481.8385 0 0 0 0 0 0 0 0 0 0 0 0 0 4480270.476 0 0 0 0 0 204672.4883 1806584.487 1951322.964 2654360.365 1914593.243 1170815.028 3145450.802 607329.8217 0 0 0 374664.8323 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371357.6166 0 1046831.055 0 0 0 0 0 0 0 0 0 0 0 0 0 0 411197.6675 0 0 2474777.943 2737243.278 0 - - - - - 700.5577 53.8 4 700.5702_18.5 2698718.501 2301102.997 0 2683993.855 97084.168 138394.151 1042079.145 533975.4802 3052425.591 687489.8823 241568.7525 296384.1067 814669.4685 1328477.063 1156894.909 459629.9569 1413776.015 552297.5658 698760.3669 825858.6599 168784.772 726124.3227 0 257309.5023 389999.1934 103988.8018 543225.1953 678468.3047 0 1261338.102 1443582.703 1645108.796 238622.2736 251556.7477 1500382.177 3698185.089 4820826.005 315523.3059 0 0 0 0 0 0 120122.2433 0 0 0 0 0 0 0 0 0 0 0 0 0 1767623.803 0 0 0 0 0 0 0 0 0 0 0 2461241.185 0 0 0 2625749.712 4806174.811 0 0 0 1995990.16 0 0 1080716.905 2091734.267 0 2200247.316 0 0 0 3887176.352 0 1592573.323 0 0 0 0 3191012.529 2586722.269 0 0 0 0 0 3259605.689 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5090049.349 2801930.661 0 3458297.071 0 0 1431230.358 0 0 0 1670548.777 1292774.186 0 0 0 0 0 955546.9123 0 0 0 1989949.338 0 2988420.418 4312595.741 1494085.744 74082.7685 0 0 1186841.13 343027.2962 936361.2844 0 0 0 0 3028667.442 0 0 1747878.579 0 0 0 0 328146.0105 498597.6468 69293.35248 0 0 0 0 0 0 45453.94388 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C05809;C05813 3-Octaprenyl-4-hydroxybenzoate;4-Hydroxy-3-octaprenylbenzoate;2-Octaprenyl-6-methoxy-14-benzoquinone M+NH4;M+NH4 Multiple NA;NA 700.5702 18.5 4;4 700.6268_24.2 0 0 0 0 0 0 0 0 0 0 0 0 0 762181.9649 0 270938.32 0 892617.2045 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291051.6806 439466.5918 0 0 39505.26169 0 0 0 0 0 0 0 0 0 0 468372.6076 0 0 0 0 122577.2396 0 206461.563 345353.1095 0 0 0 160677.11 0 0 0 447482.9415 0 0 0 0 230420.1266 0 233578.0103 186255.1827 116468.6078 0 0 2556917.466 200332.7411 515646.2685 656595.3374 257773.621 0 0 158648.5642 685444.0219 0 0 0 0 0 515274.9947 229415.9959 0 233821.4509 0 0 0 229939.487 103769.2488 0 0 0 256037.987 0 0 532995.2199 1151945.549 0 0 0 142025.9129 292315.3507 159519.6648 0 0 0 153849.2642 337602.5015 0 222107.8098 0 354472.5225 0 166918.3291 178086.9159 132436.5412 1139506.771 0 252112.4595 358307.1347 0 279343.3204 0 204501.288 0 0 0 1329342.15 0 0 0 0 0 0 444087.1036 0 0 329144.8284 456328.4057 626868.9221 0 0 0 0 0 97600.90931 0 245418.4628 0 545359.3185 0 0 0 906261.2129 0 718399.9911 582317.9347 970022.3719 0 235989.0678 0 171089.8901 411440.8982 0 0 216367.7267 342651.9243 744931.4389 0 0 0 0 0 0 0 - - - - - 700.6268 24.2 4 700.65_57.1 0 0 0 0 0 0 0 1771652.353 958648.1532 0 886080.9407 2618546.951 0 0 0 0 1151655.904 343687.0517 0 0 1416024.043 0 0 0 0 0 1475327.175 0 2023187.281 0 0 1650280.523 930872.2894 719271.5189 0 0 2408950.557 556161.1527 1894812.455 3203848.738 1999874.469 1405987.759 155120.1445 0 1500418.252 0 0 0 0 2645754.346 0 0 1594703.721 0 617621.1921 1603343.835 3098317.419 922838.9873 1897972.411 1106742.152 4323565.536 1076538.863 2788975.466 2551922.384 2074721.376 2717699.59 686023.7774 1892879.193 2938117.335 2469973.344 2078930.421 511405.3027 1547417.282 972319.4652 1400511.345 1891380.883 475190.8864 131411.1812 1400621.965 263220.7296 0 2737691.179 1907396.435 74519.019 255929.5502 0 2351510.35 1095498.158 0 326611.0605 1105458.648 2087101.695 777889.3742 2564781.584 0 0 0 0 0 0 383186.8068 1892252.375 1533830.782 694057.7786 566577.5282 1861219.055 0 724215.8539 2021602.619 0 1191590.279 2265208.291 819130.2641 3845379.085 1338944.477 215185.6666 1214537.683 2508474.385 0 2759965.466 982574.2401 660579.0328 1411828.807 1035518.557 0 946326.9014 0 0 1423076.545 2492565.548 0 1135625.946 2853118.866 1522942.19 0 394104.2236 712491.5707 1194644.378 2239327.765 0 1435725.936 1326166.113 0 0 0 0 0 0 456668.9869 705632.1081 0 882991.6497 853662.6258 2563311.59 0 1209432.768 1898957.944 0 566923.4899 1642596.944 1124205.456 1513487.434 0 2155315.699 0 1204612.223 1135354.428 407020.1394 445019.6963 0 749450.0346 0 649149.7545 3244814.787 0 0 0 0 2507177.642 1310086.431 1286162.667 1180286.17 0 2657516.075 0 1238845.972 0 0 0 0 0 C19149 TCA-ethadyl 2M+H Unique NA 700.65 57.1 4 700.6912_23.6 0 0 0 0 0 0 0 0 277652.4431 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325946.1212 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79500.1885 0 0 0 0 1038465.321 0 0 0 0 0 745487.1742 0 1216196.222 0 0 331683.7629 0 0 0 0 0 0 0 0 184999.4012 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1009164.685 0 0 0 0 0 0 0 306241.0175 858312.3962 0 0 0 0 0 0 0 424563.7635 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1438093.664 0 0 146911.6715 0 0 0 0 703028.8341 420853.6501 0 0 0 2323670.358 0 0 0 0 0 0 0 0 0 0 3225262.771 869869.8558 0 0 1261788.779 0 0 0 0 0 0 0 0 0 0 0 - - - - - 700.6912 23.6 4 700.7401_24.1 0 0 0 0 0 0 0 0 2993.149802 0 0 0 0 0 458106.0121 0 0 0 0 0 0 0 0 0 0 0 216981.0269 0 0 2264047.951 0 615923.1849 0 0 100819.6498 492486.2685 0 0 0 421919.9622 0 655836.3494 1091391.038 152849.7155 0 0 0 0 0 0 0 0 0 0 1366004.644 39494.61404 0 241268.0233 0 0 0 0 581487.6975 0 0 0 464316.3079 0 185738.8584 0 252914.8753 0 0 0 0 0 1014487.195 801972.9367 0 0 1420782.974 0 2247752.511 0 0 1554868.126 1020848.893 0 295556.866 0 0 535695.8093 0 0 0 0 0 0 0 0 0 0 0 1494651.492 1214149.776 234059.6857 0 0 369155.0503 0 315149.882 302858.592 205430.208 760677.2225 484804.0914 0 1775427.472 0 1776691.062 0 0 0 0 121031.2621 103906.5595 1639775.885 0 0 46977.38 0 894033.7532 0 483937.8806 831786.9405 440895.5559 294436.1205 782249.6833 265664.8394 348373.6848 84598.74176 0 0 0 0 0 0 0 0 0 0 882695.9992 0 0 0 479337.5604 0 674874.1625 1320599.549 457082.2771 0 329552.1869 444141.6727 0 1165412.688 715655.7866 0 170361.0601 0 0 339629.1893 243458.3034 705147.5576 0 0 0 0 371771.1893 311830.8199 0 522466.3906 0 0 367967.1826 0 739553.8254 0 0 0 0 0 1448698.659 - - - - - 700.7401 24.1 4 700.7677_24.2 0 0 0 0 168563.2327 1812035.881 0 0 0 0 0 0 0 0 0 1528867.088 0 0 1555512.255 0 0 1872057.882 0 0 0 0 0 1713455.09 0 0 1352931.377 648836.3873 0 930480.1236 0 0 0 1904966.105 587957.197 0 131914.9503 0 0 0 0 0 0 0 0 411832.8574 0 0 0 0 340760.9138 0 0 0 863249.2685 0 0 841422.4811 536309.1509 313473.7114 335821.9999 1269625.127 410274.208 569733.9605 334647.3564 807814.1334 0 1743759.909 0 0 0 804747.7823 0 813114.2691 1241152.68 126814.0952 670344.2957 355120.0761 0 669193.702 487781.0588 1046805.826 421213.7084 430793.9197 0 510498.3222 352410.6748 0 0 0 0 0 0 0 0 0 0 142342.9258 233844.4461 1041206.564 94327.45839 0 2384863.242 277386.4611 0 509748.2405 248705.3466 915598.5884 0 3018302.157 1325990.885 364158.55 0 1388959.053 719314.4787 0 0 0 0 559171.0624 651983.9008 440451.7445 260722.2331 960347.9413 182249.1575 0 1017492.147 502144.6072 441883.9907 0 456565.706 0 178844.2847 75581.15079 0 535716.6845 0 0 0 0 0 0 0 0 0 0 276861.6019 0 1414494.071 0 1626624.964 0 0 0 1942727.881 0 206499.1362 448575.4123 0 2712924.524 0 0 122175.7837 0 0 1303936.818 702631.2196 285438.2904 517454.3873 1226024.931 0 0 776681.2847 1574772.144 89061.33354 0 0 0 0 0 306288.9119 0 0 0 0 0 0 - - - - - 700.7677 24.2 4 700.812_30.1 0 0 0 0 0 0 0 2109640.392 0 0 0 0 0 0 1415374.868 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4533087.253 0 0 0 0 0 3443600.533 0 0 0 1636267.842 0 567985.4705 0 0 0 0 0 0 0 0 0 0 0 0 357205.8444 0 0 0 0 0 0 1685979.253 2218695.716 0 3528972.68 0 0 751778.4198 0 0 0 0 0 0 0 0 0 0 0 0 2191798.501 0 805417.6729 0 0 0 1436425.118 0 0 0 0 1702512.793 0 0 0 0 0 0 0 0 0 0 1805346.233 769231.2168 849359.661 0 0 1034911.33 0 463543.0927 0 0 0 0 666184.5358 309103.2831 644219.7629 0 0 0 0 0 0 2090107.484 428901.5189 458818.9399 0 656261.87 0 0 0 0 219243.8146 0 1081780.961 1548558.475 856941.5175 621048.8502 0 971898.2753 0 0 5505741.149 7473085.406 0 0 5006922.261 0 0 0 926367.6766 0 0 0 825146.2621 0 2190157.191 0 1742425.208 0 0 0 0 1114885.046 493216.7903 744986.2664 1679184.285 0 0 0 0 601319.4148 0 0 563329.9757 1145932.881 0 780297.7326 0 548649.3401 0 426750.7431 325832.418 0 0 0 0 3220107.595 846997.7762 0 0 C19025 Chlorfensulphide;Azosulfide 2M+H Unique NA 700.812 30.1 4 700.89_24 0 0 0 0 0 0 0 0 0 0 0 0 70528.75294 0 111788.0911 0 226156.5754 0 211312.4491 0 0 0 0 269048.278 0 0 0 0 0 0 455420.426 453452.815 0 44988.5992 74705.94346 0 0 91732.40478 159243.4875 107004.5938 59794.39843 0 193364.7524 239075.7277 308133.5931 0 0 0 0 0 0 0 0 0 173131.4698 208674.155 0 0 0 254728.2133 823637.1076 0 0 23306.04092 0 221115.735 57480.438 74486.68214 304214.6324 0 334838.5001 296017.779 0 54711.05678 0 147650.4112 136904.1115 0 260985.5122 0 0 135842.1802 148411.2767 618840.9959 116382.9649 0 0 0 52089.8274 101595.2946 124981.0629 0 0 0 0 0 0 0 0 0 0 0 253110.8027 0 16864.32166 0 0 342429.6472 340497.4848 0 0 0 189786.6591 434588.2422 0 0 0 0 207862.9443 0 0 0 139391.9383 138188.6497 0 26914.36964 311224.4693 0 0 353025.0028 0 0 433760.1725 155117.983 0 0 0 309207.6669 0 0 0 0 0 0 0 0 0 0 0 37086.37611 0 221144.8593 163094.9584 193327.3801 0 0 0 0 313906.47 91756.46717 0 106047.5738 0 0 255704.2565 94077.61776 43830.27564 0 267093.8918 175723.0427 412005.4986 310985.712 160067.3305 114885.5419 113043.9187 214442.9679 114420.4135 342417.8769 0 675855.7624 0 154197.9411 109856.4483 0 93226.75378 0 0 0 0 0 0 - - - - - 700.89 24 4 700.8963_63.6 0 0 0 0 0 0 0 0 0 939513.8779 0 0 577182.9404 0 384031.1487 0 408870.0822 0 389761.2141 0 0 0 0 380959.3611 0 0 0 0 0 0 611544.2105 463037.8263 0 357937.0028 596120.3948 0 0 599930.7636 416576.1852 571433.4117 415464.0451 0 486027.0628 492546.3595 0 0 0 0 0 0 0 0 0 652404.8229 469941.6508 347401.4966 0 0 0 0 647192.1564 2319669.284 0 436977.6297 0 391154.8839 319907.1366 600911.7396 333538.0329 0 653262.32 435542.87 0 1817725.588 0 353834.5061 2160068.122 0 414130.039 0 0 580925.1867 539315.118 0 523484.5848 0 0 0 450623.793 501205.2661 480717.2767 0 0 0 0 0 0 0 0 0 0 0 203986.8045 0 560630.468 477524.5402 524042.3171 881493.558 2708771.416 0 0 0 741949.513 490260.8872 0 0 0 0 1238277.325 0 0 0 672481.1855 371764.1098 0 549691.9846 802804.3174 0 0 0 497614.2944 835715.355 2239985.903 759041.6443 583353.7935 0 0 674004.8497 0 607513.1159 0 0 0 0 330300.725 0 0 0 0 1730822.319 0 335510.1848 2109319.037 371478.7163 0 0 0 0 506898.3053 191709.5565 1354552.927 1070299.837 0 0 427835.4065 889057.2776 296749.3133 3396978.799 0 514851.3734 0 479710.4571 354101.6682 371454.0257 835668.0587 1494095.089 590809.3754 559108.1151 0 0 0 496718.8681 457321.7818 0 313322.4799 0 0 0 0 0 0 - - - - - 700.8963 63.6 4 700.9222_60.2 1684379.609 1935748.605 3132907.573 0 3808832.065 4255849.557 3537642.072 1778545.03 0 905790.779 0 0 725382.571 0 2444169.647 3435618.223 204154.4186 1548949.873 0 0 0 3587691.925 2738744.126 900123.7805 4644832.179 4441710.132 2897438.325 0 1776347.764 11982383.7 555225.2315 2705526.482 2545565.167 618476.557 337426.8965 4097888.023 0 2380462.428 2121124.709 1066250.184 1104165.885 1991255.568 2696366.403 690085.4953 1872549.448 4503901.677 2043484.689 0 0 0 6942071.785 7589823.727 1182700.221 1297011.823 787522.2562 548638.5377 3379319.894 3196559.447 760299.1337 0 1016958.928 1313182.112 1478155.798 1248817.303 2022837.088 759723.2056 0 0 0 3219958.781 1456273.424 866286.1589 3730276.731 2739184.362 0 2864900.766 943864.3665 0 641464.7038 3577691.177 2508086.47 4029345.272 0 836461.8983 786436.2967 0 5601867.464 2960597.667 760098.1043 540263.2027 716303.0787 633513.69 5329088.806 4925870.11 0 3376505.037 0 0 0 0 3496445.997 1779854.885 0 1778055.389 926599.5117 1526806.664 0 1586004.638 0 0 4162559.424 0 1169115.219 4517548.78 0 1989263.895 1688758.504 0 0 5593287.95 1081601.906 4096870.977 0 1355233.148 1776549.078 525712.7576 1962080.635 0 0 4632952.298 959236.7133 2125428.166 2263412.123 608218.0222 920897.8833 5653478.093 1567719.331 696042.7212 0 2496712.52 6681828.342 4761634.212 0 0 0 0 0 0 2009487.329 2788261.187 2206854.574 1113829.476 3077472.075 1257606.877 0 1869453.818 7872321.243 3821637.465 1193762.44 858415.7384 2001529.155 0 3796097.749 1032360.787 2693214.384 1589819.857 1197396.421 2095126.846 2492316.942 1404922.986 1630137.716 0 1675806.719 0 0 1326655.068 1393835.422 1247762.945 0 0 2849077.331 1014399.644 1755836.748 0 1753181.336 2757098.095 3016864.696 0 0 0 0 - - - - - 700.9222 60.2 4 700.9448_65.1 0 0 0 2588733.304 0 0 0 0 1635375.541 1253385.718 2672016.5 1875932.322 711085.2253 1207435.766 0 0 349053.2972 0 1037688.383 1939383.163 2031317.304 0 0 1076575.983 0 0 0 2574178.067 1356732.935 0 933052.8451 1035472.224 0 251240.313 875272.271 5829690.958 2621638.559 715394.4967 988240.2479 1564586.477 896226.4805 0 1187768.173 1220530.311 1394307.42 0 1742703.554 2354980.187 0 0 0 0 0 1958727.803 1516891.401 1056755.438 0 0 0 2088074.841 0 2700791.688 0 1128914.522 0 3972574.597 1270561.028 1914543.83 977355.5141 1939443.319 0 848745.1849 0 0 0 1455886.201 618068.4074 1470815.617 908355.7934 0 0 0 1167896.49 1701764.557 789509.5128 1890681.601 0 0 952642.6997 798252.6368 1009008.141 1653585.227 0 0 4795444.893 0 0 0 5883432.03 4336146.842 1224890.921 0 820486.483 0 636617.1408 0 2118523.686 0 572838.1215 1119460.304 0 2006872.78 1332024.119 1371152.802 0 0 0 2127499.994 1402504.192 0 0 0 1549651.303 1698617.284 0 1043734.624 866543.7097 0 3099148.602 0 998243.58 0 0 1342628.465 1288691.689 0 1348353.432 923422.9498 2077626.999 0 0 0 993926.877 3649849.473 0 0 2413884.019 2342033.913 0 0 0 688272.6396 1186812.805 1344028.191 1869750.497 0 0 0 931424.8779 1225434.131 0 2431968.464 0 0 3276653.278 1100440.166 0 0 2074599.901 780616.573 0 1434154.554 0 2040602.492 2545514.688 1819370.115 665049.2829 1616944.722 0 1335051.378 1356592.307 982003.6963 0 1936312.381 1089486.169 0 0 653511.8455 1080540.543 0 780815.009 - - - - - 700.9448 65.1 4 700.9851_24.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 83231.9387 0 0 0 0 0 0 0 0 0 1101833.923 0 0 774778.7417 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232685.1402 0 0 0 0 0 0 0 0 1397310.491 0 0 0 0 0 0 0 0 0 0 931054.6974 956970.8955 0 194218.3698 0 0 0 0 0 0 0 0 0 0 0 0 0 530886.0086 0 484086.7781 0 2203006.271 1539560.823 960239.4829 2547369.051 0 0 2730871.455 515614.4538 978254.5276 0 0 357577.2183 0 0 0 2178122.62 0 0 0 0 0 0 2314725.779 0 995193.3768 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 788347.6008 0 0 1937440.549 0 0 0 1292166.33 461105.9051 0 0 0 1533897.202 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 700.9851 24.4 4 701.0088_25.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1253540.219 668819.3146 0 0 0 0 682475.0697 0 0 0 2540547.907 0 0 0 0 0 0 0 0 0 0 0 0 2321352.165 0 0 0 0 0 0 0 0 0 0 0 0 0 2584157.793 0 0 769023.8811 0 0 867352.3478 0 0 0 0 0 418426.0761 2225904.107 0 823116.6362 0 0 0 0 0 0 2112462.417 0 0 1962442.137 0 1891765.178 0 0 2158029.029 0 929313.4484 0 0 0 1000038.388 0 0 0 0 0 0 0 0 0 0 0 1665516.635 722042.1094 0 0 0 1706898.53 0 0 0 0 0 1665525.482 0 0 0 0 0 0 0 0 0 0 1488135.915 2495427.016 0 1626342.938 0 0 0 0 0 0 0 0 0 0 2046850.179 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4013759.677 0 0 0 1490997.715 0 0 0 0 2330362.468 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 701.0088 25.3 4 701.0181_78.3 0 0 0 0 2473972.163 1481464.029 713406.8964 1133301.588 1532734.247 2051992.172 1783289.175 1333956.037 2514874.052 1735434.144 1117779.548 2466584.51 1362405.103 721430.2462 1175566.628 1380029.798 1648844.315 2316017.425 1251173.161 1167905.156 1798118.794 2393105.86 1714638.032 1436943.035 2013731.093 1990487.965 1656348.308 1348670.439 1722929.738 2298358.021 2044461.825 0 1026600.356 2202305.363 1629098.486 1374126.618 1786685.56 2428342.394 2928475.565 1772474.606 1803988.55 2275939.885 0 0 0 0 67688.97479 60857.81939 842225.0758 868111.0156 1250600.336 1371395.465 1703730.958 1389573.443 1466366.235 2069588.44 1559670.184 1823921.022 2703561.9 1533952.868 1459920.477 1242466.267 1310683.176 1960567.688 1803068.609 1655339.01 1556160.478 2005284.613 741780.2066 888765.8737 1345696.748 2743574.694 2335449.064 1707078.652 1939239.571 1765935.244 2148892.002 1361573.91 1988105.157 3089306.336 1909702.992 3260575.596 1946221.373 1854893.803 2139789.994 2073365.548 1635582.656 1753352.048 1682781.834 1448236.612 0 189238.781 525856.4294 65943.788 0 0 621606.6881 601748.5032 1620885.135 1314256.069 2442842.788 1454417.968 1681208.227 1940375.377 1800998.065 236534.3739 2231507.57 1437749.145 2385273.062 1732566.892 1264884.549 1676318.415 1614977.094 1700052.604 1638761.956 1723944.594 560268.7677 576668.9192 2253293.724 1515143.046 2531165.135 2063527.684 1715231.493 1805110.091 3312074.627 2857532.674 2054190.178 1759087.776 2504307.902 1398065.424 3181553.594 1728748.363 1872711.786 1674556.41 1725404.26 1925543.04 1311587.724 1446327.911 296320.2944 0 132926.5193 0 568880.5288 597570.4201 892837.6071 931672.7046 1884762.417 1251127.561 1200158.653 1216652.18 1649144.745 1760088.731 0 0 762693.2096 1976669.635 1456595.056 3009036.359 1753105.535 1553562.296 1051993.863 2007541.398 1581437.562 877584.7827 827262.1097 2125346.351 1947589.328 1892985.453 1036675.179 1471060.722 2690042.524 3689669.528 2178364.404 1667139.828 3800139.263 1994885.019 2402656.131 1570306.322 2055330.897 1945756.458 2318122.381 1574368.949 1277542.974 581789.2758 554000.7205 1384714.234 870907.8793 - - - - - 701.0181 78.3 4 701.0902_24.1 0 0 434351.5572 0 0 0 185779.0498 398516.2803 417395.3942 192743.1753 293147.7852 0 528106.6253 192626.6986 455545.9773 523408.4903 332410.2023 234058.4039 434322.9806 293524.2244 195895.7632 400179.3893 0 303287.5287 0 0 333358.2938 1124867.078 255790.2325 0 1214948.789 301673.2532 0 300221.0322 449874.7915 0 217294.9218 377931.4941 143856.9606 401458.5833 279157.1963 480356.9629 0 0 0 0 186104.2441 0 104620.8291 0 0 0 0 0 0 0 0 142157.6965 930665.0113 0 296497.4847 0 0 0 246495.7122 571370.0008 657859.3957 71233.16901 225369.0507 0 605940.2542 953307.0547 0 0 0 427486.0879 878178.8155 290189.9751 435696.4017 134996.6923 415520.6567 0 1059627.172 1414027.777 661554.9593 1276740.404 929961.3719 0 1177924.372 122257.3872 0 0 0 0 16793.03044 0 0 0 162460.8659 90223.15336 424684.2718 0 340673.3081 268897.9907 196255.8926 151496.722 363993.9935 709070.5259 772582.7593 565177.2142 431944.0426 138084.2383 419820.3801 317808.9646 420445.5382 405875.049 430331.0405 293505.4795 389358.4651 132947.6175 0 0 183447.0447 0 348147.4621 299260.5327 394359.0577 359694.2238 540263.7039 475640.7134 165600.9488 277741.0022 763992.6358 727071.3139 209621.6324 722624.2503 81602.09145 723927.8681 319706.634 527032.1427 0 0 2962542.664 187574.299 0 0 0 157457.111 0 0 230912.7183 0 122677.2887 270805.424 216764.8129 299589.499 0 0 305175.5106 260217.8219 0 756480.7303 0 204110.9029 925428.645 358466.4529 368468.5655 0 44764.80268 261877.7773 323139.4258 672956.5909 262557.9993 911356.5968 273158.4223 0 369540.8945 1627213.687 0 463974.228 509441.5489 859940.7166 564788.8273 196167.9755 0 0 0 0 0 0 0 C02855;C14178 N-Phospho-D-lombricine;N-Phospholombricine;N-Phospho-L-lombricine 2M+H;2M+H Multiple NA;NA 701.0902 24.1 4;4 701.1507_47.8 0 0 0 0 686208.0077 548188.2168 955039.2799 688198.506 0 0 0 0 1168446.291 1971565.776 287309.8869 0 1167717.192 936464.3123 149932.1094 265771.5548 2326865.941 2024194.484 453145.5285 175610.9325 430969.2193 661480.0346 0 0 0 0 0 767348.1522 349870.2937 0 84066.5996 0 0 1163749.282 0 0 0 118824.4876 0 442076.6992 588786.8488 489361.4927 0 0 0 0 0 0 833223.2578 793267.754 729762.8901 0 0 1166315.748 0 0 842647.1605 0 0 310807.6363 0 0 1962621.144 2073964.453 0 0 0 32412.97731 1005153.253 668134.6281 1617460.528 1184002.937 186469.6835 963087.3956 0 0 188377.1289 0 2115990.976 0 26629.82075 0 0 2052882.573 607901.7746 1269953.379 340010.3676 123003.8073 1193245.937 985918.6913 0 0 0 0 0 0 730093.6384 873865.1345 2211190.415 147998.6689 335788.9603 619793.9347 0 269824.4143 541624.8441 0 478674.6756 334044.287 0 1818437.258 602231.8203 790430.711 505209.8089 1255718.849 1469056.045 2187056.505 681715.202 727937.4727 2590247.922 508739.6581 1410186.255 141043.4603 754907.4129 671333.9533 133884.8881 0 383193.1229 221955.6635 0 294598.1967 287432.8173 567004.4632 1743068.289 0 0 671939.1092 800016.7141 1021826.433 0 0 0 0 0 0 826621.5956 1056903.887 521265.0565 72480.05125 152050.3608 2094768.953 1204005.324 733961.8585 745769.7613 0 0 663162.2931 1385376.272 1828369.665 0 0 1216262.31 394578.6382 94428.22455 971466.339 1030855.934 708443.5664 607145.3628 0 1170653.781 0 1617368.546 0 466646.2531 366829.228 98088.54514 341244.9346 284595.7671 296600.5736 430628.2585 0 0 978466.874 1122965.111 0 0 0 0 C18628;C18895 Thiadiazin;Milneb;Sulfometuron 2M+H;2M+H Multiple NA;NA 701.1507 47.8 4;4 701.2052_77 0 0 0 0 0 0 0 0 1876918.967 0 0 585469.9795 0 0 0 0 0 0 0 0 0 0 0 295411.276 0 0 391787.4463 0 0 656067.2165 0 0 0 308407.9806 0 3284377.038 0 0 0 491661.5462 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1313057.946 0 0 0 0 0 0 0 0 0 0 0 0 0 224597.1197 0 776639.6119 0 0 0 0 0 0 0 0 0 0 0 0 1275725.574 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 509876.1185 272030.1157 0 0 0 0 4116867.97 0 0 0 0 1060534.409 0 0 0 0 0 0 0 0 0 1120452.41 570825.1327 0 0 600589.2566 602083.3566 0 0 606737.5827 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 71532.9473 0 0 0 390162.8133 997277.133 155949.4624 0 0 0 0 0 0 0 0 0 0 0 0 0 993714.1932 0 0 0 0 0 0 0 221417.1223 0 0 909046.5255 0 0 0 0 0 0 0 C19590 6-23-Dihydroxy-1-(hydroxymethyl)propyl-12-dihydro-7-hydroxy-9-methoxy-cyclopentac1benzopyran-34-dione 2M+H Unique NA 701.2052 77 4 701.2364_24.3 0 0 0 0 0 0 930559.2229 0 0 0 0 0 0 538167.4051 0 271906.3239 0 0 374705.4351 724531.5368 0 835069.1294 0 0 0 0 0 0 0 839077.7574 0 710290.0729 0 0 0 2403310.036 0 384402.1197 305792.3553 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1154747.363 0 767982.7618 387147.79 260928.22 0 0 0 416327.8633 282370.359 880643.1424 429306.9914 763375.8163 0 0 122665.1544 0 334601.6735 0 0 0 467752.7344 0 2281417.226 0 0 302900.0885 837039.1205 0 3964133.582 0 489933.1958 0 0 0 0 339634.3756 1117249.294 0 362076.6558 0 0 0 0 0 0 0 0 0 596655.7521 0 441997.0656 0 0 745703.8086 0 502913.8919 268371.7251 0 517152.2588 586152.0253 0 457161.8676 0 1200934.717 428098.0614 0 415767.2261 0 828413.1638 1399397.436 377140.6606 0 0 0 0 915270.6696 445370.8749 0 654560.2605 222341.2749 545746.2418 0 687556.3793 422578.0933 417461.3969 0 0 0 0 0 0 0 0 0 0 507285.9457 0 0 0 0 0 2218771.513 1667082.629 0 1183533.55 1052217.161 0 0 0 0 464244.6905 0 622037.497 664807.2845 771741.1327 0 376429.848 0 715807.1088 0 0 330868.9338 0 0 2964060.217 0 0 0 0 0 0 0 0 0 0 0 C12049;C12196;C12197 Neocarzinostatin chromophore;Bocconarborine A;(-)-Bocconarborine A;(-)-Bocconarborine B M+ACN+H;M+H-2H2O;M+H-2H2O Multiple NA;NA;NA 701.2364 24.3 4;4;4 701.2893_24.1 0 0 0 0 0 0 130194.7222 496480.1607 297155.7894 435306.2236 1150510.248 453432.6391 602092.4845 611744.0689 857293.5063 217125.1809 526175.1687 283125.7721 542755.5654 630268.7118 716590.6239 445395.6858 0 285616.5035 0 0 270577.6435 653156.9618 233247.3574 0 760509.7635 743348.4031 0 388688.102 605364.1555 0 970302.5165 269198.1561 143980.6312 395464.1742 778761.681 162203.759 289665.3213 484657.8059 0 0 0 0 0 0 0 0 0 0 303794.4585 276103.6339 0 282625.3898 513594.359 970770.6518 519955.2825 392371.9254 1069948.485 0 366757.3473 1076502.407 328139.9681 369791.3007 540501.628 0 1032942.949 1335060.173 0 0 260422.9726 486199.5667 996377.6909 190847.3571 717079.5755 97119.98479 327448.8912 271588.0116 954978.9156 689687.7988 1252707.425 790704.148 537808.6897 567823.2919 999939.1245 404233.3187 238042.1319 240224.9298 0 0 0 0 0 0 0 0 0 0 217543.6475 284405.1455 231233.5 193654.9802 948722.0184 729664.2678 1687485.789 651149.0537 301430.7539 386501.7602 1010182.941 335084.6999 664995.5068 502670.003 300232.3478 584587.2397 688130.8431 1111379.186 0 0 570661.0028 657859.7981 425933.4411 411030.017 294163.8305 572839.2336 649766.3536 403144.6039 303983.5072 440349.5903 838882.4147 466185.7087 471214.3986 348193.6468 224769.0306 383197.9838 431633.3703 423422.5578 0 0 0 0 1896711.17 0 0 0 0 0 449196.7548 214078.8517 251662.4852 503346.1198 467717.198 270015.1982 0 0 924111.7965 327225.5748 386875.3596 602153.325 0 329025.3993 365850.0087 573365.1233 878166.5694 0 0 406411.6877 689827.1502 1357118.18 534068.4843 527545.758 450319.4939 501515.472 407180.4724 1149101.417 1133772.599 517011.3778 597885.067 709142.3211 408533.3589 322673.2286 106776.999 0 0 0 0 0 0 C02725;C03329;C06533;C09426;C09438;C10666;C11818;C17426;C17898;C18497;C19985 N3-Acetylneomycin;(S)-Canadine;(S)-Tetrahydroberberine;(13aS)-581313a-Tetrahydro-910-dimethoxy-6H-benzog-13-benzodioxolo56-aquinolizine;(-)-Canadine;Papaverine;Eschscholtzidine;(5S)-561112-Tetrahydro-89-dimethoxy-14-methyl-benzo56cycloocta12-f-13-benzodioxol-511-imine;Fagaronine;Evoprenine;(R)-Canadine;Dicentrine;Sinactine;Cafenstrole;Nantenine M+2Na-H;2M+Na;2M+Na;2M+Na;2M+H;2M+Na;2M+Na;2M+Na;2M+Na;2M+H;2M+Na Multiple NA;NA;InChIKey=XQYZDYMELSJDRZ-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA 701.2893 24.1 4;4;4;4;4;4;4;4;4;4;4 701.4064_33.2 603120.6051 701975.5113 662453.0942 715036.6326 761715.4624 826437.1001 1137395.419 826156.6833 787775.8778 826358.5196 879308.6342 843332.3131 742205.1532 872351.6644 838466.7024 846331.1377 868970.3083 3505870.857 2864215.35 4774973.955 2159305.307 1635622.311 1633735.58 827874.2862 772907.4042 815620.9089 3536789.704 861793.5524 4317345.275 0 1993365.164 3142287.117 2913236.039 4119812.169 2243388.868 0 828378.8769 3412894.134 3555457.566 3211715.609 3068924.414 1638091.016 3250197.732 3923801.81 698116.6887 737787.8902 655650.8922 695123.8474 812826.3139 105114.5274 0 0 63931.35198 261511.1758 1855138.809 1930283.276 1381853.444 2477362.844 2355736.028 1774510.821 2501468.673 3332386.407 2479709.391 2299172.47 2228626.336 2463101.806 2606107.406 2162511.65 2589309.49 2208495.293 5627908.429 1995428.036 502544.3953 646188.9037 2316379.507 2208647.622 2210900.539 3186725.884 1424039.857 2248247.351 3249077.621 2754111.726 2506633.63 927604.6817 2598311.781 2919756.138 2132908.716 2319779.582 2003981.748 2848362.006 2871995.971 2798728.935 431202.01 487090.4361 0 57755.71914 97509.71825 0 0 0 477740.6852 1042521.278 1862348.449 1967859.889 2746922.258 2794745.191 1809784.006 2900104.725 1964566.907 661285.7175 2602211.193 1969078.211 1962394.994 1976167.78 2570700.235 2969684.105 3267510.352 2162989.927 2363354.212 2382910.246 0 1107151.269 2629421.223 2393872.649 2373488.926 2001768.267 2548429.309 2425379.494 2363854.587 2561110.409 2135568.348 6137016.442 2444611.445 2707006.301 2242851.077 2720612.197 3520063.138 2696756.998 2748031.721 2259515.193 1116797.067 977718.2271 0 0 0 205021.8949 192145.5452 87741.85018 889793.5726 1039930.333 2310681.595 2259716.529 2578652.754 2183155.393 2691218.561 2466987.047 0 0 204819.0989 596860.3787 2363034.428 2573953.906 227332.8758 0 190969.1231 2165507.01 2674385.808 1409516.657 1652374.967 5468058.16 2125619.463 2143263.058 2929766.516 2631073.984 2255409.251 181407.9581 2092780.531 3728021.542 2572912.567 3280750.666 2354681.831 3474047.068 3948310.674 2010654.302 2223134.933 983988.0445 1422338.973 138924.4169 211482.2986 224461.5853 228638.9095 C15715 Myxochromide S2 M+H-2H2O Unique NA 701.4064 33.2 4 701.4146_28.1 109379.7319 130633.2748 143942.0623 106013.2685 1112353.307 109506.041 528905.7045 255395.4178 242355.447 113075.501 981370.8545 438491.4126 581890.6973 194444.3448 1356428.261 207043.8744 296216.6061 340232.4284 300887.5792 220000.5961 363622.9722 324479.4793 530615.5923 329154.9634 270207.2007 131136.0503 577282.8787 973071.9829 521389.0876 0 0 320814.8774 304054.1217 577482.5946 374325.406 0 0 699766.5383 797724.9234 599256.752 472215.9205 1256618.3 0 0 552586.595 312984.9485 105981.2812 122364.135 109641.7821 33066.6823 41917.13862 18651.95537 152213.7377 289001.2712 217778.0073 298446.6442 153881.4759 453647.8758 249826.783 198456.7184 442214.5898 86184.63601 0 317408.1114 789277.7185 594488.8145 0 478071.1748 499309.4412 370639.8622 0 302807.3659 302789.3641 153964.6271 207212.6652 1014197.778 865715.0752 464149.14 265688.9404 0 893971.0432 669403.7333 841710.9609 817473.6805 512062.2162 401910.703 43977.48747 1103547.569 264560.8276 523280.5521 1166640.448 325100.6662 522381.3194 613030.2398 15273.6176 35826.52967 491080.4755 545701.6397 32346.47183 57326.48939 143854.1967 199680.3608 0 0 793941.657 395032.3585 809267.5009 1314394.683 0 0 655084.7328 343723.9903 1153273.31 1589792.985 300205.5447 1341899.591 1145994.225 212493.8372 548286.7816 377910.3122 125665.1089 150329.6924 0 763689.7551 204083.679 306297.7939 287535.9629 0 0 248394.254 523883.7604 776166.414 605619.3503 269031.6774 0 985711.8827 1128858.002 721223.3472 402206.5348 0 338094.9684 257303.4361 25879.2459 21437.41402 23537.47262 0 53971.01235 0 90097.21863 348340.4921 186597.1893 343682.2505 1406040.641 548901.3415 1181056.789 0 0 0 0 409751.6245 488222.2022 771711.3093 0 0 0 0 255944.6691 0 165983.5355 707057.3866 280903.4465 287277.9818 894552.8372 243020.3433 366937.1986 0 638926.3072 567766.5966 959435.0829 751455.3426 215773.426 661271.3629 1333503.627 243789.3516 1081970.292 309070.0766 344816.8777 0 27218.70043 0 334622.2294 C15152 44-Difluoropregn-5-ene-320-dione 2M+H Unique NA 701.4146 28.1 4 701.4446_27.8 0 0 0 0 0 0 744605.1188 1331597.724 2250989.115 0 0 0 0 0 1129042.242 0 0 1229477.568 0 1344791.718 0 0 1215254.408 1047756.02 0 0 0 0 1272982.781 0 0 652832.5613 748236.6841 1019293.443 0 0 1570757.632 975663.6835 0 0 0 1560332.605 821961.6338 1731332.638 0 0 0 0 0 0 0 0 0 1775204.733 0 0 0 0 0 441307.7929 0 3379977.665 0 0 1550953.029 0 330379.8769 0 0 489223.89 3859834.226 1118955.365 0 0 879832.4755 766494.1071 0 2805868.287 0 1911738.939 585564.8229 2125615.111 2702334.13 2422526.051 734809.6456 0 334057.2412 1092595.613 1706869.552 1955055.752 442348.5987 3948271.316 0 0 0 0 0 0 0 0 0 0 1124816.685 1486015.584 2251783.942 0 641782.2448 0 3437401.845 2046315.598 0 676374.4725 438937.3507 379122.5819 0 1129041.235 536443.8421 0 5509699.596 590726.2741 0 0 2050181.303 2454503.129 0 0 0 639430.6866 2646312.965 0 0 722709.0536 3234620.592 2801223.279 3837550.475 923493.4988 272661.6442 2101272.56 0 667236.9802 0 0 0 0 0 0 0 0 0 0 984630.2381 939527.2478 1155309.564 650849.1852 1522703.185 973838.8412 0 0 0 0 0 1099379.187 0 2132559.045 3631957.293 0 0 0 0 757785.4977 0 0 0 0 909863.3255 4997624.068 0 0 0 0 0 0 0 523047.0158 880068.283 0 0 0 0 0 0 C06965 Disopyramide 2M+Na Unique InChIKey=UVTNFZQICZKOEM-UHFFFAOYSA-N 701.4446 27.8 4 701.4841_25.7 0 0 0 0 0 0 897662.6316 2145096.019 3170884.737 2488572.705 2170169.905 1919054.091 3353611.105 2761356.396 2665261.732 2086482.096 2120005.743 4602590.338 3219691.529 3021532.758 1764935.22 4902130.141 0 4435134.822 0 0 2901245.415 3890230.907 967383.1081 0 6440772.684 2347577.42 0 2696943.945 4648030.044 0 3348369.222 1547841.458 1729635.11 3023426.579 3895403.429 1668457.168 2221622.954 3003558.871 0 0 0 0 0 0 0 0 0 0 2977070.829 1771101.346 0 1724738.892 2995254.581 2103081.152 2689125.198 2154070.051 4323153.797 971996.9223 3573083.642 3012895.256 3387884.796 2344550.627 2754315.093 1576219.484 8053018.349 3941831.529 0 0 1926914.152 3032882.535 2334634.971 3170910.669 1856749.411 2247799.764 3356584.146 2093370.459 4030554.417 3375297.138 4696389.742 2336804.663 2130889.947 1168780.303 4450150.384 3984942.996 2007615.423 3026625.92 0 0 0 0 0 0 0 0 0 869152.8942 1821702.491 3245506.206 2282473.939 1157735.747 4116722.467 4699751.786 5714812.144 4205704.409 1661969.324 2101946.212 2302895.133 2976844.563 3721545.528 2142292.322 3288907.188 2951572.695 2703385.672 2395085.74 0 0 4434294.485 2741209.938 3091459.387 2110411.653 2237242.875 2829613.456 3673370.15 2241962.609 2048823.808 7011388.881 2769774.472 5128777.211 0 3215922.867 1915985.062 2402098.79 2908387.889 2582356.606 0 0 0 0 0 0 0 0 0 1578837.111 2915957.607 2852917.362 1025786.364 982773.44 1999964.251 2497037.397 0 0 4079789.206 1873046.785 3008128.215 2255657.338 0 2076038.298 4945947.758 3537735.399 3647172.604 0 0 2574370.05 2440803.323 5888985.912 2341423.571 2717995.802 3957135.564 3589511.626 1885284.067 5727191.584 2666885.503 3414157.195 2558063.559 4626665.737 1773475.758 1243702.436 840301.8187 0 0 0 0 0 0 - - - - - 701.4841 25.7 4 701.5567_37.3 80747263.88 125900574.2 120499513.2 119600524.9 2251511.63 2246703.018 971656.1654 505987.8728 4966131.887 529262.1459 747276.189 3694074.34 2042121.235 364044.7378 992163.6069 910721.8385 2414334.132 0 1158039.447 915565.599 839511.7205 1071353.655 1875985.455 12078898.64 1919045.796 1966062.724 2773050.057 1665660.476 962556.6421 0 1607355.246 1445726.449 4451099.58 4742945.889 0 0 817675.426 2143507.242 1575349.697 3062789.33 1319366.752 1032554.526 0 1689125.345 1581349.018 1781161.698 124437025 118916825 122711834.9 108704737.9 150755678.5 146795604.5 5602299.895 6222872.302 3531961.742 2651744.842 7079738.841 3094682.643 3921740.92 5271259.669 4129112.092 6027320.405 13875542.09 3923847.513 2522368.762 3593667.286 3859035.851 6200234.331 3448223.072 4577428.138 0 4120818.918 5020057.366 5860148.124 5171529.305 3553063.173 5026766.904 4912488.253 2301264.491 3835980.005 4863459.523 4605732.544 2063550.501 4831768.19 0 3080155.794 3960138.98 4391404.763 3269670.126 4088015.772 2995871.322 4052676.209 4472159.268 4476367.886 133233274.9 128049622.5 107706003.9 133890400.7 126476218.6 130280458.6 3871661.504 3753470.203 2281320.496 12209619.17 6754157.772 486785.4932 4595602.959 3621750.579 0 14035567.33 2625450.446 2381170.718 1435014.244 0 3401627.416 3746591.128 2921098.302 3072930.803 1619223.895 1601184.146 4375900.72 4810781.003 1805111.712 4375414.678 10233863.13 2956903.71 1626517.937 5718030.25 7914136.733 4532753.674 2332665.643 5214028.734 3861824.465 339755.7464 3753370.611 8940340.393 1714432.881 3131861.957 1653086.411 1906643.505 3725011.185 4169267.149 120330119.5 118021501.4 141105520.8 112265628.5 94696975.66 100353327.8 535592.4563 0 0 0 18767579.87 0 0 0 0 0 4627107.584 0 0 0 0 0 0 0 0 1261606.992 0 0 0 824676.8478 1500493.612 0 9674495.641 0 0 0 673105.6809 0 0 0 0 0 0 0 653558.1 102627429.4 103631118.5 118410584.9 118720209.7 C18137;C18138 224455-Hexabromodiphenyl ether;BDE 153;224456-Hexabromodiphenyl ether;PBDE 154;BDE 154 M+ACN+Na;M+ACN+Na Multiple InChIKey=RZXIRSKYBISPGF-UHFFFAOYSA-N;InChIKey=VHNPZYZQKWIWOD-UHFFFAOYSA-N 701.5567 37.3 4;4 701.6564_24.1 0 0 0 0 0 0 202829.0522 345362.7068 234364.4196 306457.545 420751.8462 646421.122 466852.4148 360102.0442 435092.242 359662.7433 368794.519 318129.3198 762257.7541 575970.1572 645040.48 418113.149 0 201086.4333 0 0 346593.6043 207447.3695 166751.5599 0 165246.9481 122341.6837 0 208828.1373 212470.412 0 313686.7732 291197.6851 208161.0135 441001.3044 587736.6068 265501.7256 299880.6045 392889.9346 0 0 0 0 0 0 0 0 0 0 286273.2449 235710.7516 0 110884.9999 448630.4977 182398.2388 655953.1433 299607.6009 973723.1255 0 83689.27617 237984.1355 287155.6574 326030.5217 334528.0321 188838.8165 584716.1426 279344.5908 0 0 581689.8849 203482.9517 571863.7735 233849.9721 307977.0489 540962.7293 1173428.459 307590.6475 321027.97 330983.2509 507381.6017 448767.4175 455688.6904 351605.7214 235094.4284 250612.1186 175554.2831 534401.1013 0 0 0 0 0 0 0 0 0 0 113640.1815 201083.8761 501932.2671 92330.88713 608500.2647 217896.7547 392424.391 0 193620.8602 174748.681 413224.2417 271655.8054 249506.5104 674953.593 115905.3378 624381.3488 213061.617 918177.1985 0 0 368193.7749 318881.4079 574196.074 530464.0824 457414.4605 451349.6312 308530.7197 303559.9943 265094.151 296102.6691 976550.1908 459243.4103 302636.1173 140956.1608 0 854305.9752 447959.9379 613627.8562 0 0 0 0 0 0 0 0 0 0 307534.1203 146800.8939 180816.1953 360362.0098 406016.6481 287043.1023 0 0 244638.8585 197438.5512 357197.2364 362422.3674 0 197628.072 693859.0269 978197.6754 570451.4633 0 0 471228.1687 628741.465 1023105.133 300108.816 233890.6864 270125.0812 95675.80574 367941.881 547014.3745 0 333584.7366 282918.8597 675335.0492 303955.9926 199766.9958 0 0 0 0 0 0 0 - - - - - 701.6564 24.1 4 701.6891_23.9 0 0 0 0 0 0 216892.0274 254335.8768 198502.6646 155598.7644 231589.3329 136401.7581 296098.2742 0 217834.2141 133315.6257 106885.0972 245907.515 176177.0487 241371.2953 0 180360.6691 0 488649.0833 0 0 168256.6835 409064.8663 148155.6431 0 253950.9872 230555.2724 0 215947.2459 293402.3171 0 1252121.412 161764.5904 171603.3492 0 915276.1106 148981.7383 165271.0741 127289.3403 0 0 0 0 0 0 0 0 0 0 321586.3029 2057830.083 0 225507.448 0 0 296512.8821 245000.5056 584063.3954 0 0 301208.3643 54736.15453 0 0 0 379991.7356 0 0 0 274465.1933 205845.4151 381130.0795 175496.4435 787743.6656 254132.3346 0 166359.5392 812002.0643 245427.4219 175894.4011 400777.1852 490458.2667 0 133708.5035 940216.67 110059.1322 307684.0575 0 0 0 0 0 0 0 0 0 0 128876.3975 172778.412 125577.8858 156569.2993 1303856.088 1699424.635 592150.1316 1589860.529 189228.2139 102292.0299 298400.8781 160551.1768 407485.0806 350717.6174 305706.6999 156774.4196 224853.172 249125.5589 0 0 232515.4203 259284.2671 406553.4695 90116.39734 53967.6729 314063.3718 251688.7336 329631.6908 135209.1418 131332.3124 297442.5441 249274.8378 171283.7796 202528.0459 292539.5603 0 1125225.223 397417.0455 0 0 0 0 0 0 0 0 0 0 196942.5261 0 55140.35693 0 0 0 0 0 557863.5943 0 327415.6532 514459.3795 0 0 784172.17 576937.3116 525622.1837 0 0 1328487.15 383279.4144 749287.9707 643449.4559 154167.048 368569.3308 677552.2065 578791.2341 988041.6943 0 340236.036 461378.4656 356605.8799 387464.157 212558.4094 1233287.419 0 0 0 0 0 0 - - - - - 701.6891 23.9 4 701.8219_24 0 742183.3498 855502.4848 326601.8242 0 135501.375 200391.5044 459708.3939 334300.5415 0 400486.9746 302558.2905 435729.4606 495120.3718 537359.5673 491001.8004 554454.8753 486032.6808 426000.4673 375463.6921 280619.8403 423208.5524 0 336369.9 0 0 319048.9611 553402.1992 284523.2564 0 619863.6873 450611.9732 0 375566.5691 507847.3026 0 328211.4595 318649.8091 391057.4795 311702.255 296367.6746 361837.7293 270580.8729 276265.5651 0 0 1333910.556 3613001.922 342775.6712 5020340.546 727357.3976 1020180.537 0 0 454779.9753 226188.2399 0 231269.1965 255901.6436 317498.348 253282.7057 335837.2179 339458.967 173994.7729 596749.561 370042.0808 241679.0981 187510.1316 345081.4346 0 552284.3601 422278.2802 3215508.105 773693.8939 0 299575.5939 410195.8591 323694.2009 137649.7856 362836.0611 297345.4511 198311.2801 642400.4118 221319.0189 559917.0036 378896.1014 667226.2056 66104.83006 279578.9156 731878.4543 578544.4926 193792.8505 0 0 0 264737.9757 2648739.23 0 0 0 491677.4283 3417015.098 351371.4457 482245.3413 0 0 503071.8792 407138.3189 87501.34522 536620.69 356807.9326 95945.08033 339949.6938 53853.25796 473283.99 203562.6478 187094.3446 564019.3268 515299.4247 364980.0364 0 0 669554.0198 780222.9583 399659.4954 156981.8767 227024.9745 502469.6023 211648.1605 513157.8117 244718.2384 277010.0994 922117.6393 380699.6299 0 0 116693.8517 617684.8491 389720.2713 370026.0362 3538724.677 1764297.693 0 3044637.527 0 622010.6075 0 0 0 0 232925.2528 281945.6526 268536.1067 243421.8549 342039.3685 250455.8463 0 0 363404.8339 284162.0608 363544.4319 240435.6222 0 0 856726.5196 258733.1319 535901.2151 0 0 430536.9037 325694.4851 609030.0345 233458.6333 522330.4045 274956.8851 505669.099 534661.5563 471208.1831 205164.4566 305913.7472 375157.8175 2094254.153 371955.208 218988.7247 253182.2233 0 0 2138640.483 1201632.615 1423894.645 0 - - - - - 701.8219 24 4 701.8868_23.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 456995.834 0 0 0 0 0 0 0 0 332745.1004 0 0 0 0 0 0 0 0 0 0 540758.3257 0 0 0 195549.3873 0 381842.8225 0 0 0 0 0 0 0 0 0 0 387813.7143 0 0 0 0 1382132.143 0 0 240800.6838 0 0 0 0 0 0 0 2078792.572 0 0 0 0 1653222.733 0 0 0 0 166483.6225 0 256370.4418 0 758421.3109 0 0 0 0 0 632414.6394 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1482750.73 0 0 579532.2917 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393088.6811 0 0 2535102.821 0 0 0 585969.0313 1013229.306 349846.6464 0 0 566667.3448 0 0 0 0 0 0 0 0 0 0 0 0 0 133493.9909 0 0 0 0 0 0 0 0 0 323660.4649 0 0 0 250612.4878 0 0 0 0 0 2332835.822 0 0 0 456453.9401 1020586.35 0 339831.5529 0 0 0 441684.7889 274016.7314 0 0 0 0 0 0 0 - - - - - 701.8868 23.9 4 701.9033_65.4 3862308.994 1893056.052 4102704.012 3990393.533 4061984.229 3769709.011 2519105.291 2790006.847 2633884.238 4946375.535 3985262.415 3978922.579 2022115.833 3120103.425 2491771.478 2951971.719 1807412.129 2495347.874 3164175.569 4370229.221 6099354.558 2730209.123 3969587.103 3428701.31 3790021.952 3551052.031 1683325.009 5804843.071 2816056.923 2820392.436 2808789.561 3212247.428 2458458.378 2006375.199 2407304.888 3680646.894 3963294.983 2393758.93 2564257.294 2934376.033 2989158.228 1865576.54 3243223.98 3485042.565 3987381.052 3651321.006 3017627.526 3365871.713 1456749.996 1421848.669 3778745.683 3244104.507 3683238.788 3230550.893 3213905.924 3886772.948 3756654.293 2979040.19 3312370.545 6189397.638 3466043.654 3443503.789 2856025.942 3984731.227 2963148.643 3223173.518 3100355.716 4436537.781 4195788.193 3284233.5 2183561.707 2222171.671 3266004.781 3184796.928 2364134.558 3342844.381 2354983.46 3840317.718 2391778.586 1847040.251 2910119.333 3045412.202 4399032.253 2791870.798 2453804.425 3484331.382 3869693.971 2252516.828 2999170.93 4050218.471 2258891.416 2466876.062 4087356.996 2453813.943 2460948.045 3245245.492 1573947.547 1069118.104 3714116.44 3649571.573 3766045.378 3491237.636 3317053.785 2138767.508 1736649.201 2138276.642 3089359.125 2076918.93 2990022.672 3237789.467 0 4730639.662 3244703.208 4722245.521 2434003.826 3127407.68 2179643.307 3571418.64 4835881.241 3271641.385 2722150.786 3789162.873 3718075.016 2372637.008 2564684.969 3784670.936 2780888.093 2213419.774 3014456.223 3173547.705 3435495.82 2482036.197 2531613.579 1868361.074 4604338.58 2819239.753 4396006.644 2499942.802 5267735.916 2168119.683 3443466.309 3790960.688 3621192.455 3024146.474 788770.5675 1488649.473 2723450.949 3077050.465 2411739.958 2226531.182 2193201.249 2505045.738 2482748.316 2963482.943 4851028.927 2151149.17 3371779.517 3057016.579 3296756.764 3543898.086 2118873.946 3496863.222 4332141.291 2989856.268 3209799.858 2911464.595 2791832.319 2288338.267 2111541.654 2264900.864 3227971.053 3521739.404 2526937.073 4059968.62 3527524.23 3586189.903 3338351.732 3213688.444 2603596.059 3851426.235 5142638.234 2756655.771 2405409.256 6616629.474 2736590.432 3771715.301 3869201.477 2983279.187 2877717.041 3468545.08 3105273.55 - - - - - 701.9033 65.4 4 701.987_24.4 0 0 0 0 0 0 344960.1363 457802.7207 599224.3385 434884.3682 617238.2201 407203.1871 1014600.777 864278.6712 757184.5213 802592.766 469059.2985 438320.2954 750440.7634 413067.6445 381389.857 627419.3775 0 916027.2438 0 0 441706.4563 979769.1692 465923.7353 6707899.778 961301.9443 597027.8541 0 524335.3798 587662.3908 3597064.718 0 480367.7038 493002.4218 542947.9278 577301.3095 383898.7787 414009.9625 529592.3365 0 0 0 0 0 0 0 0 0 0 474363.9247 761832.2116 0 293808.1137 810852.851 866115.3659 871113.8919 537415.9876 844820.2124 0 505264.3261 1299863.359 709873.042 473696.6481 656341.7703 339729.9184 1323377.65 830609.1733 0 0 304314.4642 618210.4443 1663480.061 563051.2316 548868.5774 291552.4486 807625.8191 432561.4136 1418148.621 765319.8258 584579.9785 586868.9144 634499.1614 255791.2577 762716.3299 446804.5601 594204.3047 1088814.539 0 0 0 0 0 0 0 0 0 0 187759.4135 552591.4415 604696.8169 359626.2912 542679.105 967332.8163 1690487.544 859087.6522 702881.0309 408649.8904 1184973.754 765565.7507 1616563.754 348886.7354 436694.9709 606975.3785 935547.8523 744593.1659 0 0 829582.8681 441752.6873 1394706.075 739849.399 572742.2014 948583.2316 508171.3569 577653.7317 616786.5715 465118.1934 1087573.874 2728678.773 710818.7759 458352.6346 0 122528.8434 582208.4275 527796.9795 0 0 0 0 0 0 0 0 0 0 668545.0004 358054.7278 287680.4269 290611.7795 602193.5056 400853.5677 2984990.55 5267296.25 681741.6655 751426.8647 1005424.093 486800.6645 0 345133.1812 724073.3499 467128.865 805128.1334 0 0 742518.3918 401242.033 816554.6878 439596.1315 587078.3701 602033.277 738868.503 649533.8175 1117974.835 2263535.277 423808.9854 360357.2722 824763.3771 575452.8949 310383.9889 182722.1471 0 0 0 0 0 0 - - - - - 701.987 24.4 4 702.0157_77.5 0 0 0 0 0 0 0 0 0 146863.7914 0 0 0 0 0 0 440837.0526 0 0 69731.42701 115613.9718 212025.4861 0 145013.3234 232909.3527 0 3252878.398 0 109026.4816 0 0 313371.1823 67546.00703 0 852896.9278 0 0 114511.4338 60817.63141 0 0 297389.8684 834479.354 197767.2246 0 0 0 1175151.038 0 0 0 0 0 0 327225.7177 0 206022.3311 0 3546137.053 508940.3686 0 0 0 0 0 0 41261.02801 509808.3482 0 471284.3024 161752.2876 455994.2967 0 0 184321.4704 197988.5529 713651.6841 95421.72332 112029.7975 536563.2892 101379.7492 105155.8373 0 298687.2053 1189309.313 1132289.834 562034.4149 135105.5872 679752.1816 206443.6472 43377.88439 162621.6374 0 81918.0293 0 0 0 0 0 0 0 0 202576.8426 0 0 139029.2225 2064393.034 94724.79832 479379.3545 0 0 434641.0651 339983.626 62562.54268 0 544247.1705 375633.2405 0 0 0 2754969.246 0 0 675187.0703 0 108531.0539 0 1100808.793 139578.5832 351746.4329 146423.9632 0 0 54865.8699 1441346.659 83154.48396 0 167560.5069 414816.9311 114753.5368 0 849361.2225 0 0 0 0 0 0 234342.0348 0 117208.5769 89286.44569 357743.0583 63286.0388 123652.6977 248126.4016 0 0 0 0 0 213065.1251 0 842271.0675 0 0 0 0 0 0 253624.8756 0 0 1622295.332 830650.0041 181674.3304 0 295815.9674 317059.0014 347686.5896 91107.40432 1671501.693 284219.7365 96861.52449 106051.8679 226301.8838 184498.7828 0 0 0 328320.2081 - - - - - 702.0157 77.5 4 702.0829_23.7 0 0 0 0 0 0 0 0 0 0 0 0 294088.9602 0 4473878.155 0 0 0 0 2382475.102 0 788685.2582 0 0 0 0 0 1031201.131 0 0 0 193856.984 0 0 0 0 407508.2452 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4792796.781 0 0 284863.993 0 0 0 370173.7555 0 0 0 0 160398.872 933384.2788 229010.9118 216728.9624 253344.9293 0 0 0 0 14734.67715 765880.0495 59420.06749 1062532.604 0 375833.6823 193734.2819 0 246407.2292 0 0 0 147230.7989 986679.4119 907730.5723 0 0 0 0 0 0 0 0 0 0 0 0 385724.1748 0 0 0 0 2825765.697 0 266525.3516 2713683.329 0 0 448786.3229 0 1614601.711 0 0 0 1687310.821 0 0 0 0 0 0 0 0 0 0 0 0 1438020.057 2241896.53 603863.4405 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326210.1921 0 725848.1028 0 0 4836507.193 331242.215 0 0 0 0 587980.2116 146110.4495 134067.7695 649767.4163 112549.8659 0 0 263647.7772 0 633704.0457 170303.6043 1589662.007 1058219.979 873119.4683 146264.6702 0 469290.3346 118818.6207 226739.5079 334268.1132 0 0 0 0 0 0 0 0 - - - - - 702.0829 23.7 4 702.1525_24 0 0 0 0 0 0 0 299830.2339 131942.7293 333776.0013 394435.1953 599089.9998 671443.2673 507401.6418 359818.2537 547002.7473 0 0 587420.8389 472977.2231 481748.4652 526452.0695 0 824543.5089 0 0 200043.8229 998036.1601 0 0 970999.0533 344715.7367 0 348232.9896 461081.1013 0 758696.2708 643725.4609 249448.7602 258769.3612 261761.2518 268610.9282 511178.4617 361409.9109 0 0 0 0 0 0 0 0 0 0 571866.5594 272106.0771 0 0 343050.0729 499340.9399 802663.7978 387551.8742 478048.3056 335473.6342 455407.4254 1247310.845 582249.9901 283179.4166 518171.7159 272331.7415 787221.7542 516033.1066 0 0 284710.9923 545658.9984 476490.5398 253932.7414 505849.8678 335104.4631 596453.9293 221082.6118 738531.3498 507668.8158 631683.4008 812861.3873 551813.2853 211374.5597 512776.5797 315788.0961 249380.8867 613145.9166 0 0 0 0 0 0 0 0 0 0 385464.2835 276374.7227 180627.5749 180991.9284 658100.4575 645193.1463 889742.9716 0 322892.4064 287066.7293 391007.4091 465891.9584 477045.951 439718.6423 262733.929 464237.8642 570376.5154 780083.8874 0 0 541572.7792 603580.7928 1505789.926 305294.8397 696083.072 413021.7891 499854.3033 457475.7462 288439.4223 506859.4416 1058219.323 609856.5166 441892.0286 254423.3086 254112.37 489942.8269 372412.2921 556167.79 0 0 0 0 0 0 0 0 0 0 329696.2076 294134.8864 257324.2719 227593.4851 392096.1103 226286.5028 0 0 597544.5899 352229.8837 321283.9544 360198.3126 0 0 440023.1497 392997.3648 397978.2111 0 0 302421.5571 449899.9415 675759.9856 0 0 348260.3637 880926.2789 606795.1022 1040735.959 503584.7238 475871.1471 370076.6009 729543.8189 446530.9857 0 204228.2166 0 0 0 0 0 0 - - - - - 702.1525 24 4 702.211_28.8 7469668.628 4027317.201 2868041.774 2305888.254 7335532.072 9478062.488 37655351.47 2468343.295 2689488.861 2040618.06 2664960.895 48261581.67 949358.647 2178020.726 20283676.71 2105597.816 56843869.41 4089797.54 2100299.764 5256157.568 2841039.255 5037331.294 3597280.727 18973556.98 13996343 16047958.32 2770204.546 1925140.108 2226159.791 1483668.504 4109831.302 2733759.566 2472618.806 2155430.472 2223826.229 4360524.012 5828527.165 1596440.356 5020646.428 3424673.747 4301472.107 2467922.864 2419496.165 2762659.392 2543054.841 4455106.856 5768846.026 5058890.955 7067254.723 8507088.636 1934733.827 2422962.171 0 1163107.134 0 19757624.69 12450764.25 16696546.33 0 30715042.46 4537523.815 14556966.36 0 8228232.262 8599583.164 4473061.329 44807653.97 10135160.88 0 5866250.938 3218154.415 3355877.178 22041021.32 27793395.95 9025326.243 19054217.2 18096512.01 0 12000855.69 0 5612797.07 3533144.368 13093324.02 6419683.085 13941575.64 0 8805330.792 8389794.907 9273146.438 9390196.253 11371590.07 5933938.942 9798852.985 33543058.8 7326839.572 5456631.507 11016526.17 6480419.438 3813449.111 6607263.913 5165499.974 17913401.52 2220425.306 0 0 8361731.422 0 0 0 7972213.669 1920002.791 4268954.728 12319677.4 3211268.706 2023569.891 0 3891983.884 2380338.993 1864121.223 0 54485435.91 78959401.45 1370965.386 1846306.29 6148809.261 4303175.296 3162110.804 4365987.38 6372113.761 2549654.553 3429934.777 5017759.735 4671965.702 4109075.177 7694761.53 3519252.689 5910871.033 6406501.845 3261955.948 3528292.857 2229501.644 6702583.886 15346454.7 14101343.17 9650636.978 3077713.849 3163998.123 2151561.686 1968463.489 10002691.77 0 13982155.97 20118929.66 2353376.178 3134384.18 2332056.854 0 0 13737327.83 18955389.75 1708353.93 2941128.294 14487658.25 6734475.466 1855956.533 5220745.157 1950908.319 39026168.75 38024299.51 1429396.548 1596802.879 503933.7369 3805076.883 55822657.51 15102478.65 1769851.361 5299578.779 0 1009069.07 14055247.39 743011.0467 14900189.81 930381.3174 4630772.584 1832988.686 2476663.712 3746324.036 4779028.977 7544204.237 6994192.075 5955246.114 - - - - - 702.211 28.8 4 702.3207_23.8 0 0 0 0 0 0 0 166569.1211 249179.3229 179900.5285 252967.0288 361008.6319 291032.0036 218379.7867 227130.0202 411537.2077 245150.5597 165358.609 164716.7754 243189.4671 318785.4426 193986.3616 0 233234.6371 0 0 210879.6007 295129.2882 199439.0884 0 248151.6003 165872.0759 0 249702.8462 244664.6 0 378959.0725 240959.7114 124587.8765 349344.0201 205701.7482 169772.571 139637.2488 174936.6206 0 0 0 0 0 0 0 0 0 0 238858.6394 123867.2416 0 205832.1234 242154.5168 185771.7566 265914.8113 207963.589 392867.1664 209036.256 364637.5149 326481.2929 316469.3785 385112.6 298958.9295 131372.977 318581.1083 392622.3359 0 0 154386.2451 343110.032 303440.5547 173105.9114 201039.5261 266385.8034 387894.28 302893.2865 337732.2951 291440.6592 369136.7423 243592.0293 318659.5181 152664.4305 435564.221 226420.2892 395393.8813 754247.6711 0 0 0 0 0 0 0 0 0 0 225000.8463 135969.613 0 159615.3668 201063.4516 303180.5911 525202.5172 0 179747.9696 99682.96016 194897.3882 225384.6702 287944.2921 205882.6643 161355.4228 286432.6542 235986.5303 460769.4594 0 0 367653.826 216272.422 217898.6768 206751.4686 243790.2694 382147.5624 588786.3493 615624.6531 59843.79499 195449.2625 428768.5 403488.7414 193324.5668 109514.3173 36555.1483 122072.8227 192034.8207 284940.5949 1796813.082 0 0 0 0 0 0 0 0 0 112689.817 239059.3877 0 141548.1803 339477.2464 204473.8305 0 0 518064.5696 282998.4122 350516.3059 443996.2706 0 83834.36727 203558.3599 322833.0339 209520.8959 0 0 589204.5284 585717.4532 481603.0748 276212.6649 1161309.837 261949.388 1061855.358 540270.2331 450865.5367 145444.4332 329353.981 0 164066.2303 261332.0605 184843.9799 0 0 0 0 0 0 0 - - - - - 702.3207 23.8 4 702.3414_23 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192057.7853 0 0 713646.6271 157403.6659 0 0 0 0 0 0 0 0 0 1060883.74 1518089.977 0 1037416.288 0 0 0 0 0 0 143731.724 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162514.2953 0 0 0 0 0 0 0 0 0 0 0 0 0 453917.0409 0 0 208563.4948 0 0 1281303.818 766507.9242 77216.43339 367767.3946 0 0 628007.6173 0 1861055.145 67435.70771 25469.73664 637814.4989 645922.8315 0 0 0 1489951.902 0 0 0 0 0 0 0 0 0 0 0 0 35817.89458 0 542042.7369 650581.9899 1129678.124 412788.5647 0 0 1989643.287 36989.73584 0 131440.3041 0 0 0 154664.4126 0 0 0 0 417474.0304 0 175061.6134 0 164025.0339 0 1586860.636 61537.35475 0 0 725819.4081 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2497095.972 49499.9292 0 678219.7844 0 0 0 0 0 0 0 0 0 0 476680.5528 0 0 0 0 0 0 107192.0865 1123971.785 0 0 0 0 0 377123.4493 205674.8975 0 373874.3511 156217.7345 0 0 0 0 0 0 0 0 - - - - - 702.3414 23 4 702.4078_48.7 191809.1855 584339.9331 402387.9227 383389.702 477071.043 388724.0695 798787.0869 554448.5103 222760.8391 861210.1999 1004536.816 229462.9995 0 877768.6673 2153539.373 1294553.106 0 1262121.179 768832.6947 495687.4966 504604.4492 844239.0982 551088.4169 3043415.806 638428.1278 473946.529 367957.7685 478238.0748 1199894.135 0 458683.2545 721030.5688 298233.1752 0 278493.5214 0 252863.8883 636120.8571 372367.351 477331.3163 1223007.341 707823.6755 608332.9807 1105055.764 599946.6991 530371.2567 487166.6335 480051.5918 167770.8247 201831.4592 693774.4018 530304.1321 1035686.629 297595.4949 723378.8707 1313761.08 425807.3142 461333.2666 1162195.282 1346128.402 1223767.505 742198.5852 1662539.472 1418094.448 131821.7591 118791.2516 1762002.197 854008.529 1247617.521 130251.7118 0 810705.6401 543846.053 1011545.73 160007.6248 991716.0379 47201.18323 192237.6154 1695206.734 467402.1922 115234.1067 157148.9339 1004691.36 688607.1897 0 1395341.822 1917563.465 155170.2616 135033.2577 170307.9267 123956.3574 294162.6226 456426.395 962755.8908 514085.5061 492519.3675 304990.7671 353694.7044 602323.6746 528879.1847 620089.9478 1155255.78 1467153.702 859570.4136 588368.1641 306445.0553 211968.8502 236012.7938 592482.783 451602.0544 76910.81789 173438.6605 811763.6947 1567091.622 129821.1066 273030.5896 201994.2619 1117765.589 807398.9007 217909.4427 891042.63 1162746.445 560721.7006 2471862.137 0 994763.3581 223895.2086 645233.8511 1660332.955 511278.6144 645041.8139 289445.3102 611170.7536 229019.238 0 290923.6722 308997.4479 200800.7145 0 152035.6329 997560.0511 1682394.946 702184.2127 0 366564.8403 242570.1106 436709.6246 496503.9404 1135428.56 1051731.974 92700.29643 1131882.35 516525.8109 759785.4791 776003.5247 168517.2254 0 0 1499390.469 1096407.108 0 1663609.106 483127.3041 298090.8531 369708.6507 0 136405.0191 629230.4255 948676.9229 500711.7774 2064094.664 0 114954.0048 920447.2474 85999.98584 1524672.313 92093.5677 176452.3134 146272.9333 186086.9524 592030.5811 170779.6218 201367.6332 614878.4039 888307.6805 829523.9278 895872.1576 526839.3111 598493.5302 348857.2585 1375869.382 C13103 Leucomycin V M+H Unique NA 702.4078 48.7 3 702.4114_26.7 705134.3499 147836.8983 171006.4547 1783175.638 300551.8018 145984.1737 149910.3976 150105.0864 154162.2162 289601.8299 274975.9938 163437.769 0 182522.0421 148048.1293 144887.6177 0 568678.028 153105.9023 225073.6308 1335512.628 165953.4536 209873.9081 168043.8131 132736.7469 153572.5827 148469.0007 1250446.989 135860.9929 0 139270.9098 142290.1766 149544.5608 0 148356.8637 0 159328.6268 138150.9721 435518.8499 139514.5889 131623.6487 278799.4653 124348.2687 241528.3327 138745.0592 402804.4529 1192005.677 134073.1645 1409785.765 1108210.888 95921.50003 87667.57073 85108.35368 124825.9609 67946.44556 68116.00254 71315.87087 333843.0604 56506.04616 1384868.443 72805.38509 79885.19773 64770.13964 940891.8708 473443.4379 847801.5441 303921.5657 72522.32811 72681.10491 671298.1129 0 72770.58048 78024.84498 76880.91284 503343.3723 391871.8979 141620.5725 458913.8981 98107.10651 84427.19968 627943.8857 782719.6904 325933.7892 68888.48014 1567617.916 97194.79444 81737.38833 502547.4863 438044.9908 427764.0778 456845.6417 73758.04587 366959.1874 76047.45017 913937.3923 76968.38638 927810.5726 885832.6853 0 0 0 513877.7595 0 0 0 669506.7175 960927.6645 660693.8633 0 0 0 1008498.704 0 223566.783 650571.3959 440156.952 646744.186 0 0 957495.0384 0 0 0 0 0 0 1029633.171 0 0 608019.0934 506346.8506 751573.2803 0 603660.407 0 873565.5048 880350.8275 1645645.603 0 532020.2967 0 0 0 819185.8145 817166.4206 892011.3876 996706.9483 1303000.418 81365.26882 148943.3765 0 4371.593638 587856.275 233877.896 740966.013 467402.4677 1822635.866 0 0 30006.80342 0 542955.393 17351.32736 0 0 0 465994.8017 639519.2545 161856.7646 0 0 0 405390.9908 444836.0552 0 3669.361459 588323.7183 826579.9973 0 727755.2257 379965.3123 0 755395.9238 534831.698 0 7787.771757 92498.35248 618277.2647 256379.5637 825317.4735 14747.12743 C13103 Leucomycin V M+H Unique NA 702.4114 26.7 3 702.4871_25 0 0 0 0 0 0 0 536891.9295 774890.7166 523726.4871 840577.1428 809064.8544 2041693.767 0 1190443.547 562554.4085 0 804365.786 820438.0191 669871.2908 676766.0757 621808.6608 0 982325.3815 0 0 914665.8396 798553.4121 528704.8128 8085274.483 1218102.59 622636.2685 0 1490593.717 2130503.595 4122020.244 732826.7326 711338.8217 0 1031807.141 680378.8085 525800.9404 544445.4595 704307.7795 0 0 0 0 0 0 0 0 0 0 1545734.683 0 0 839227.306 0 1076916.935 1671376.67 402934.7336 2604790.897 1765898.908 539604.7905 1171871.282 808667.3025 616057.565 3747388.696 1083397.156 4837967.534 1663953.794 0 0 607130.8609 1157692.946 2220640.287 1609920.816 504202.4476 118501.6621 1342067.641 1018159.984 1082484.092 843472.1074 1184513.346 428333.6631 1497851.07 1075311.497 1725541.563 768262.8965 443669.2829 1629019.927 0 0 0 0 0 0 0 0 0 0 0 1616386.466 735570.7295 464506.2391 3291785.383 1859113.202 4350338.664 0 0 1078548.058 1897507.685 1468418.962 3387307.896 363164.1483 686434.8 1755411.436 1015154.563 362917.6359 0 0 1573351.195 1505308.532 2562354.456 119942.9905 2422714.601 779905.6029 659904.338 1934339.643 2151393.124 575495.1359 2306217.584 1356921.327 1732022.436 0 0 541342.3425 2789307.54 0 0 0 0 0 0 0 0 0 0 1246193.657 757414.62 494698.952 1427687.166 370398.518 823251.0834 594926.041 6542094.016 5799462.46 635621.0007 508293.1368 686228.6963 731108.0772 0 1383221.925 1354273.925 674812.6144 1211520.438 0 0 927540.3327 741507.0714 1603942.333 1081156.168 484557.1702 1482636.52 1162694.658 523606.7135 1961086.823 2280620.581 1083342.937 423047.1985 1830739.887 1334161.837 586559.0555 0 0 0 0 0 0 0 C08505 Purpureacin-1 M+ACN+Na Unique InChIKey=HKMBLJVHVBJAIH-UHFFFAOYNA-N 702.4871 25 4 702.535_26.5 0 0 0 0 3223633.11 0 843387.6622 1111446.174 4675846.919 1219173.665 1352499.927 1341744.936 2296879.805 1816629.984 1349357.96 1597938.16 1134956.846 1239845.531 1932242.127 1202278.852 1363074.017 1256284.773 1832539.527 1495478.352 1711568.698 0 1201972.926 2316435.566 1032700.897 0 1872297.477 1238560.42 0 1393601.352 1449589.431 0 1233956.868 1555273.634 1212373.308 1598259.852 1040311.985 1175659.406 937091.7869 1047426.289 787947.5396 908242.8969 0 0 0 0 0 0 1803574.671 0 2098235.097 1227710.396 1202251.621 1104626.919 1252369.183 1364310.187 1337062.719 1052343.962 6014146.807 1719982.923 1031956.774 1711549.705 1423877.257 1881442.822 1625297.113 1085944.569 2616897.556 1353671.201 0 0 1099327.886 1652922.014 1334451.02 1789861.238 1576417.625 1329939.736 1401517.044 1233248.018 2550212.253 1274803.202 1369633.334 1427628.196 1221957.934 1425381.871 1274957.755 1092638.968 1141245.522 1472938.337 0 0 0 0 0 0 0 0 0 0 1315311.905 1759696.002 1292270.577 1067019.001 1639524.363 2526644.461 2355375.019 6395729.872 1142134.243 827854.3681 1361867.573 1359955.793 1703721.528 1673654.596 1126914.096 1550952.574 1431824.342 1208956.586 0 0 1539830.346 1300350.588 1541238.379 1176165.797 1318380.329 1191134.556 1826222.957 1335620.317 1266454.596 1772617.743 1970828.75 2049271.569 1145929.655 1049013.202 1357877.716 1131247.549 1724165.826 1595105.01 0 0 0 0 0 0 0 0 0 0 1638103.031 1150320.119 648256.2304 936927.6004 1120041.536 579214.4358 0 0 1816712.668 1108555.204 1290968.19 1056562.875 3157006.819 1351643.488 1874373.185 1721000.786 1812031.388 0 0 1376883.342 1094095.502 2427941.614 1063940.719 1035550.08 5197017.833 2172014.792 1225510.48 2868544.252 1513458.233 1509608.241 1403180.722 1890776.627 1102049.624 1504989.297 1116797.029 0 0 0 0 0 0 - - - - - 702.535 26.5 4 702.562_37.7 21115582.96 34607921.6 32170754.33 36097167.58 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2174842.26 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30675200.72 31464602.94 30239516.39 33648117.09 43994013.67 42257989.57 3350438.319 2294513.965 0 0 3015360.408 0 0 0 2711761.655 2468678.485 4953091.872 0 0 3830185.6 0 4374947.589 0 3025901.255 0 0 2614390.509 2411091.896 3772718.325 0 3247851.818 0 0 0 0 0 0 2133783.267 0 0 0 2235029.088 0 0 0 0 2260165.382 2226267.56 40171129.95 39433766.23 31325046.56 38281521.34 38110788.73 39803614.67 2222735.765 2288060.779 1605231.078 3211472.516 2739021.83 0 0 0 0 6181570.831 2729078.597 0 0 0 0 2373873.655 2693672.347 0 0 0 2255630.299 2190076.588 0 0 3773833.485 1921263.444 0 2938781.3 3280654.169 0 0 0 0 0 0 0 0 0 0 0 2721001.151 2320879.565 35816218.45 36617767.22 45089719.62 36955679.32 29197646.72 32382700.77 43302.47013 690919.8104 0 0 5012844.545 0 0 0 0 0 980624.2759 405878.7649 0 0 0 0 0 0 0 529000.0205 33502.59388 0 644639.1067 0 938997.0875 0 2445371.575 0 0 0 0 0 1568164.648 0 0 0 0 0 0 30326613.1 34582426.15 35999428.89 36386012.55 C05810 2-Octaprenylphenol M+ACN+Na Unique NA 702.562 37.7 4 702.6426_69.1 0 0 0 0 0 0 260482.3833 346471.2285 199474.6531 2129579.163 224626.7246 230174.0734 946104.6075 230275.8875 251688.7603 226137.0304 278359.1156 221457.1909 299511.7546 210636.9735 176417.1787 341356.2098 582646.8877 219962.2712 0 0 188869.8408 711143.8793 306694.9672 0 257543.4509 210880.6815 235308.8472 296842.1737 253439.355 1366542.892 958502.1837 252083.4799 205680.1845 219017.4516 291242.3982 213266.4746 277778.6233 279438.4211 0 0 0 647800.6932 0 0 0 0 805020.4007 907266.4439 132579.5882 522943.4757 1567565.075 114704.4008 1164033.185 0 724577.2874 594803.4176 112716.6788 1198387.337 96806.31673 1068200.849 800926.8955 16990.95531 119727.37 485439.5934 164911.1956 734407.6149 1100093.603 797252.9251 95837.49903 116581.4553 148165.103 478035.3648 87281.75595 110904.4984 129372.6156 121695.0573 39331.71967 96481.46943 129420.7941 526004.4817 100751.2317 209787.3465 63842.18727 89885.78145 481363.0223 530290.4625 782614.5238 2315047.997 0 0 0 0 0 0 807932.8718 815437.1082 238642.3332 293357.7721 217262.9597 272018.6138 209017.9422 320278.1519 242923.8745 2222507.251 282469.5231 132793.3446 223164.5314 201839.5398 201684.1632 217858.418 251011.6874 187796.6874 195584.2577 218987.1838 1017536.463 1026604.52 168576.1358 205428.284 174609.3206 191030.8072 221174.796 165942.0441 161635.3683 689977.7554 197798.8323 160428.9141 172886.9245 633196.2636 142986.5115 208714.9577 188216.6614 202342.2291 163545.5874 168237.963 3154118.372 875198.4046 0 0 0 0 0 0 457244.614 581399.6696 86534.30699 78186.30531 340303.2704 203472.3392 98926.94131 50223.78908 1817198.86 0 333719.1798 62016.60533 92085.88043 504361.5709 1478672.314 773911.4673 1709748.197 919076.9336 369488.603 363419.3361 441616.0087 69642.70598 1321628.595 827322.6506 193017.1371 679850.4125 263517.9474 352034.9348 68326.72677 340120.0356 501139.1769 565048.5009 376569.6353 62045.30476 100602.1049 609924.6947 73621.5507 322775.8666 690359.0397 0 0 0 292329.3044 - - - - - 702.6426 69.1 4 702.6543_33.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2824408.728 0 0 245465.9172 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1563433.493 0 561531.1651 0 0 0 2917843.368 0 0 0 0 0 136795.4109 0 0 105541.6646 0 0 0 0 0 482818.6422 0 136361.5916 0 911426.0636 855764.0822 0 0 118838.3977 662506.3557 1203369.312 1048397.601 804836.6002 221091.8865 731244.026 303536.9158 178433.5934 742235.9302 503081.0894 196681.8364 426397.9308 1195629.943 619986.6185 993240.2296 320886.8643 1187490.638 0 0 0 0 0 0 0 0 0 0 800520.7653 45586.92967 1120279.715 1092617.375 0 2548557.081 1181642.836 665003.7719 0 0 337769.3279 383223.9104 309653.5843 0 112114.3564 958968.2053 0 692399.9843 0 0 1381670.305 1118499.323 233726.8028 907117.6078 113810.4202 19244.64235 683276.7966 162459.6334 473692.8144 240439.6889 1480469.124 404699.5971 1259523.778 1089447.933 1142696.159 700281.6066 468024.5444 765776.0991 0 0 0 0 0 0 0 0 1124460.774 0 322079.1884 513185.0471 107371.8491 475331.9959 366084.6439 250169.6885 0 0 0 0 1740877.588 936077.3533 0 483317.2793 1279672.307 933690.5064 347269.1239 0 453220.837 492544.0685 296406.1591 780142.3907 655372.1287 0 1767573.444 1462103.073 514905.7092 1737110.668 0 659681.8102 217026.7263 1129003.37 358966.6577 81527.84399 89141.64494 0 0 0 0 0 0 - - - - - 702.6543 33.2 4 702.7695_23.4 0 0 2316446.885 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90818.19662 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170292.578 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 618043.9411 0 556616.2961 0 0 0 135384.1159 301524.5458 0 0 0 0 0 378586.624 0 0 0 0 480467.0564 0 0 494489.8723 0 0 0 0 219192.2618 204720.8996 0 0 0 1022776.087 0 0 0 0 0 0 0 136709.0556 0 0 0 0 0 0 307680.732 0 707371.3653 0 0 0 0 0 0 0 386331.0086 0 0 0 0 0 0 0 0 159850.9492 0 107808.3658 94482.68115 110259.6883 0 390272.2824 144444.1964 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389796.7928 0 0 0 0 247932.3577 0 0 0 0 1223973.334 341600.3358 31847.79686 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 706260.4126 0 0 0 0 0 0 0 - - - - - 702.7695 23.4 4 702.8138_25.1 0 0 0 0 0 0 0 0 0 0 0 616544.1141 0 0 0 0 0 0 0 0 0 0 0 725568.5946 0 0 0 0 0 0 0 342859.0562 0 532596.1533 0 0 0 0 0 0 218168.9346 0 0 568741.1927 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360093.3289 0 0 0 0 0 0 0 839847.4895 414416.6401 0 0 0 0 0 410241.4675 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262773.2916 0 0 0 484489.2403 0 0 0 0 0 0 0 0 0 0 0 0 341448.7762 0 0 0 344451.9427 0 421664.9344 582407.765 371714.984 0 1657479.682 0 0 1215180.558 579718.1719 0 0 0 0 0 345747.7062 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 585696.7003 0 0 0 0 0 0 0 0 0 505155.6171 450287.6737 0 0 0 0 0 0 0 0 0 0 - - - - - 702.8138 25.1 4 702.8626_65.5 102617042.2 90608529.07 86733267.91 86500017.09 129165982.2 122496063.8 131879455 108586112.9 109908151.9 109333962.2 107794119.1 125516107.6 102906270.8 110214898.8 110549300.3 109617213 107813751.3 122912536.9 116674802.7 129551037.7 110857518.5 122340497.9 121546105.4 128669643.7 115933865 122379206.9 120750093.9 107655864 107024252.7 121038104.8 109996654.8 120541694.7 105173252.9 119081403.2 115546972.5 119591206.2 109467005.7 116420938.9 115732094.2 120971004.7 123916816.9 122083148 108283472.8 123189332.7 121153119.9 115600090.6 74525515.89 76067934.76 71652952.83 88300821.3 87946449.13 89708167.05 121773014.9 124146554.7 132297266.2 123108362 117404928.4 125951328.5 124331488.4 117991678.3 137917656.3 127520614 139682780.9 108562959.5 128045591.5 122169788.7 108080125.7 119030542.5 105675604.4 112114625.8 117905273.3 110833737.1 104308346.7 105099271.9 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111989346.5 113944517.6 114303224.6 113690218.6 121862143.9 119803977.9 118078616.3 116459971.6 108889829.3 106865720.1 112599630.9 114593904.4 132423791.7 121064505.9 115643285.8 116925639.9 113210435.2 122591968.1 122555711 82947223.69 112591922.1 122434566 107466983.8 125199525.1 117037855.9 102131119.6 110521287 109824271.8 85911809.7 83530228.64 86165819.32 99593399.64 - - - - - 702.8626 65.5 4 702.9887_26.4 0 0 0 0 0 0 845298.604 941457.8749 1532173.768 0 1357655.903 2571219.75 2501257.161 2589785.254 2214812.305 2728970.37 1679834.351 3060235.498 2893941.744 1617734.689 2182823.54 775289.1354 0 1731878.324 0 0 1301401.69 2626941.62 0 0 3232340.204 1075758.589 0 0 2002850.305 0 2089701.615 1273288.958 837596.2209 1610260.663 1537913.663 1428121.939 1791475.195 1703864.217 0 0 0 0 0 0 0 0 0 0 2385410.822 1156714.895 0 2504125.169 4206129.192 2149740.315 0 1465929.159 2904062 1305649.18 1659624.565 2414889.138 1681905.965 0 769111.2011 0 3687048.609 0 0 0 879338.1632 1300763.633 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5294613.617 7306272.899 5489138.844 5245039.829 5230869.214 5020956.525 5792998.762 4795101.803 5293068.189 5652218.113 5149775.355 5389828.439 6253756.969 5508300.609 6662395.25 5393687.443 5914880.51 6874579.165 6775023.785 5262288.156 5649748.277 6507639.675 5434586.685 5443003.842 6367505.966 5496234.009 6213391.855 5413739.298 5731501.855 5497135.052 6141978.365 5451397.999 5546515.342 5944998.635 6211662.057 6042494.177 5782636.038 5018875.875 5897966.606 5847189.481 4915346.852 3062586.919 3388148.9 3070827.373 4084719.114 3831812.751 3853417.746 6515451.169 6433808.836 6592755.759 6242434.425 5870486.501 6638325.513 6166629.515 5704113.961 7275320.946 6376242.706 6760039.571 5512620.376 7162204.255 6641296.346 5717020.01 6255602.285 5361780.792 5808775.387 6234985.346 5373846.753 5400586.921 5357757.383 5488513.78 5589250.176 5756579.845 5312430.51 5595520.04 6107302.427 5669289.384 5821019.444 5566825.889 5314140.012 5635379.011 4414186.759 5446688.828 5189811.845 5893364.558 5350255.248 5675102.811 5195921.476 5000940.367 4826898.262 3228332.841 3366291.171 3571310.14 3963440.456 3819189.253 3403349.044 5888223.131 6045213.613 6432847.249 6540092.859 5317543.144 6908195.797 6301291.64 5933789.363 5464840.205 4273705.232 5593725.793 6378021.805 5820266.378 5639097.704 5520755.5 5593083.33 5507894.96 6123496.834 4890986.696 6807712.609 5585390.731 6215810.283 6222043.22 6399549.182 5404057.111 5401927.119 6468734.371 5815929.194 4999699.5 4864301.922 5314791.779 6212194.268 4991257.487 5721950.842 5487724.059 6079350.722 5165358.701 5311492.853 5650077.555 5399336.558 5739209.197 5164172.82 3217411.237 2716411.277 3330707.514 3718806.96 4216054.42 3995170.352 5102504.069 5369693.985 5458403 6453590.029 5606940.541 5689475.833 5408019.89 5721950.829 6657173.546 6540287.131 6491986.938 5393681.393 5420653.182 4885034.068 5163236.619 5821183.868 5652653.831 5659831.497 5498875.873 5924397.91 5691400.272 5217838.635 5655348.704 7174450.102 6646361.113 5747338.562 5351684.488 4862430.147 6355303.472 6506055.691 5229318.107 5786780.773 5824602.327 5481125.505 6759623.376 5845945.736 4771360.419 5312080.138 5557845.757 3925183.439 3838548.558 3915967.142 4691646.636 C07420 Pentamidine 2M+Na Unique InChIKey=XDRYMKDFEDOLFX-UHFFFAOYSA-N 703.3628 65.5 4 703.4497_26.4 4977639.437 2281762.152 0 0 4874688.631 5179976.651 4035929.605 4783854.867 5812110.998 7288862.138 4464763.12 4723763.145 2536963.596 3482025.928 5036661.415 4913643.009 7169909.041 5131782.291 4155663.431 4195204.328 3031767.116 4049872.71 6872011.946 1227182.33 4515760.251 5560934.889 5230265.572 0 7247967.434 0 6808891.053 6274685.305 7660034.909 5065077.898 2747283.737 0 5175231.786 3088606.803 7122816.616 3293609.886 7512826.994 7950767.481 4905611.795 6461055.25 4923854.746 4860647.538 1013792.159 0 4682436.334 1802364.979 0 0 2385279.592 2662074.062 2742217.007 5310116.804 6096397.483 4075592.868 3232139.11 4236223.636 4881809.652 5783581.665 3635944.188 8150810.763 4522291.535 5807441.143 5752411.035 10309413.64 7348776.16 6092432.252 4740386.319 6231940.471 3045053.424 3506242.93 5955842.54 6415164.095 6108507.474 6703591.03 5812985.452 2471850.856 5395176.198 7352697.766 4298497.395 2587632.538 4563911.429 5975670.759 5599802.991 8210747.889 7497857.883 9039603.218 7147587.552 5117353.279 2868263.425 3022275.747 0 0 4518522.031 2156910.173 0 880723.7706 3140208.57 2869749.926 5932510.481 5057018.047 7353645.826 8042079.576 4322918.541 3778834.184 3011460.846 5288442.074 3767321.984 6047436.799 6083710.292 4477269.809 5593711.766 3073791.709 6001431.368 4133533.823 6294167.75 5120909.025 3838294.11 3454311.569 4057910.324 5958047.928 6288146.571 3600842.312 9208895.564 7107351.701 4230398.338 6719569.231 5935813.907 8604068.215 4872890.151 4295872.851 8177246.618 5591342.362 7311822.675 7050523.135 7530180.806 4776553.018 3181948.45 2370872.641 0 0 1794836.203 2013291.43 0 528257.3172 3101332.593 3563754.099 5016219.603 6255988.908 4580852.615 6955832.512 4706791.108 8543608.448 0 0 4794617.82 7606626.553 6000063.293 7094488.713 7433653.353 6490849.385 4995842.258 5617137.537 3141953.788 4007909.995 3570646.405 4615049.61 5830207.59 3886766.615 5292351.578 3823326.809 4823872.018 6688255.743 4453542.388 0 9761511.122 3580381.337 3081748.857 3551799.166 6494578.469 8031104.812 7951389.024 3196170.74 3418423.177 0 0 2500354.569 4457997.808 C16998 Pavoninin 1 M+ACN+H Unique NA 703.4497 26.4 4 703.4754_24.4 0 724623.7677 4756225.587 4398157.955 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4398392.321 4089328.071 0 0 3794517.547 3886365.09 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4909651.003 4156465.284 0 0 3649790.77 4003331.856 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4378397.595 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4045070.832 3808608.733 0 0 3032298.073 2974959.225 0 0 0 0 1098362.028 1178941.422 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1216633.019 0 0 0 0 0 2803398.964 2621528.614 0 0 C07628;C14616;C14883;C15186 Dimethisterone;Dimethisterone anhydrous;(3alpha5beta11beta17beta)-9-Fluoro-17-methylandrostane-31117-triol;9alpha-Fluoro-17alpha-methyl-5beta-androstane-3alpha11beta17-triol;(3beta5alpha11beta17beta)-9-Fluoro-17-methylandrostane-31117-triol;9-Fluoro-17alpha-methyl-5alpha-androstane-3beta11beta17-triol;5alpha17alpha-Pregn-2-en-20-yn-17-ol acetate;17alpha-Ethynyl-5alpha-androst-2-en 17beta-acetate 2M+Na;2M+Na;2M+Na;2M+Na Multiple NA;NA;NA;NA 703.4754 24.4 4;4;4;4 703.4874_26.2 0 405066.6728 2939099.17 2739120.121 0 0 2151256.135 2359333.494 3193715.274 0 0 1639837.268 5457156.734 4019890.146 4046977.869 1958786.409 2120862.433 2987654.464 6129588.643 4552832.925 2457295.175 2977726.318 0 3893935.215 0 0 0 4965506.518 0 52091508.4 5687467.293 0 459390.1824 0 5633961.943 41840813.21 1934026.603 2305588.902 1831142.084 4381340.037 0 0 1826643.295 2304133.035 0 0 2443162.734 1882603.668 0 0 4930309.316 4314976.083 0 0 16536284.99 0 0 5419493.236 7828885.234 1140223.802 2835023.794 0 8507215.855 0 2366855.453 12950049.16 9124286.641 0 4661296.144 0 15707397.48 0 0 0 0 0 0 0 0 0 7840524.122 6369411.544 11160330.39 8821728.799 6351213.972 0 0 0 0 0 0 4063905.954 0 0 7985692.383 5829348.314 0 0 1228241.071 2093069.424 0 0 0 14188335.11 0 0 3855627.826 17073926.83 17718642.98 11283413.73 9837536.245 0 10884684.96 4491075.191 14578880.33 9523563.031 19401422.13 8469430.871 6433183.432 4506754.289 0 0 8637195.063 1120528.637 1127731.043 0 0 0 7818491.663 0 0 0 11537255.02 13713161.77 0 4250786.198 0 1465303.669 0 7716889.817 0 0 3891836.683 4011328.781 0 0 3270911.865 3208156.801 0 0 3808868.289 0 1563325.462 2374898.597 2691607.203 0 39978833.72 55673475.77 4210297.17 0 4281849.851 0 0 7199014.878 10631388.01 3602640.001 4839348.203 0 0 2434708.533 2907013.037 5311162.597 2890388.637 3233590.885 2941604.554 3014585.102 3265810.298 5780035.216 5075186.454 3084333.562 4188825.868 3811719.776 2760020.655 0 0 0 0 2545182.593 2475260.036 0 0 C14998;C15197 17beta-(1H-Imidazol-4-yl)androst-5-en-3beta-ol;17beta-Pyrazol-3-ylandrost-5-en-3beta-ol 2M+Na;2M+Na Multiple NA;NA 703.4874 26.2 4;4 703.5054_26.1 0 0 0 0 0 0 22638.91592 892206.7725 0 0 0 0 1867620.225 1021338.743 0 932920.7197 0 444350.4592 0 0 266845.7028 609210.1016 0 1174398.512 0 0 0 4651174.179 0 0 0 0 0 0 0 0 887458.4209 0 0 676181.2694 2879470.368 510525.3774 492289.1523 281182.5372 0 0 0 0 9138775.738 0 0 0 0 0 1051417.466 537017.6202 5165120.033 347045.8508 1167920.366 731091.6111 693386.2214 0 884378.4439 0 766929.9235 1276610.349 0 0 5952880.728 2568267.495 1800828.361 1074511.375 0 0 0 1683505.11 0 0 0 0 616177.3332 0 1515426.634 1695593.608 0 0 0 0 0 0 0 868117.348 0 0 0 0 0 0 0 0 0 0 890930.1074 1219209.152 0 621044.9802 1269367.078 1692106.24 7556025.246 0 0 586580.5815 1226570.03 1048249.91 1117988.025 860045.4215 0 1303296.14 1090504.326 1030053.515 0 0 0 1022208.224 1053433.668 1053301.097 3105500.953 627983.313 1297583.077 0 0 0 1427588.507 1529722.063 0 1034731.818 839360.8902 1175002.216 0 0 0 0 0 0 0 0 0 0 0 0 1034967.947 0 664582.0769 873823.9749 899348.2421 598922.814 0 0 0 494653.6548 0 0 0 0 0 0 0 0 0 844479.9551 0 6676908.431 828729.8842 950601.281 2805784.633 1125716.274 0 1769350.32 0 1018093.381 1347434.21 1395912.71 0 0 0 0 0 0 0 0 0 - - - - - 703.5054 26.1 4 703.5721_37.1 101682816.6 155384476 170307445.3 166356413.8 19906068.07 20054277.19 11597924.42 8120759.865 29206661.37 9053791.332 12533744.98 36813493.56 23656123.69 11319479.48 14615842.47 11857807.71 21971706.56 13953010.56 18095614 11674767.74 12640795.08 13111476.4 15302674.63 75142502.64 20117577.15 20595798.19 20458571.56 20174516.15 15375525.51 13425138.96 20191628.82 14582472.9 28430460.15 39706954.29 16957879.34 15915989.18 17829111.31 18431803.76 16046588.72 30105959.29 18416156.72 16477529.77 9259010.654 18315117.96 18776876.42 19126442.79 162350730.4 163295698.7 139153391.9 135644377.3 196931746.2 181207943.5 27977850.36 25921780.22 11641036.05 7281413.701 31175448.63 13900629.28 5521554.31 26365930.03 21869736.65 35389466.21 88506163.88 16008295.86 5830842.262 19666114.49 11553053.48 35055787.44 16678450.67 20565596.27 18379102.45 19659774.34 24814118.45 26387075.92 35392487.31 18344366.35 28153605.17 21897313.24 12653617.82 24047704.27 27659776.24 23708743.87 5594142.18 29033379.32 12557160.54 20447468.78 15269821.94 25506296.56 15227833.22 14173866.3 13334410.75 19611163.59 24957800.44 24356091.44 165960739.2 165571106.2 123783477.3 161435783.2 171902799.9 169684105.6 24718989.98 22715028.61 11741630.54 42586590.41 44918929.35 4383998.835 29540176.92 8898269.292 0 81958332.57 12837918.5 11825135.46 7455415.488 0 27349143.9 22474534.02 16794563.95 6296333.091 9566137.635 7221891.928 24789480.35 25536159.22 8172064.603 29507395.4 68123822.19 13458633.2 7558922.836 31007572.54 51492409.21 34057549.6 12226036.15 31533583.61 35090148.89 5426620.406 28093748.31 10697135 9889032.73 21121518.87 13206211.2 11361628.61 23344645.17 24843943.25 155334413.4 143677593.8 148149490.1 129276024.5 130565440.2 122767571.3 20324594.32 20504696.27 9381834.54 4194615.07 108327906.4 9951524.455 9915670.511 12608475.71 0 0 47366090.25 22968779.77 9553923.649 8344720.065 5693862.798 7214963.978 0 22580464.87 2040213.471 20628796.62 19291915.3 9734508.903 19653781.79 20986426.66 36527445.25 11885463.09 93272206.7 13087536.27 7859164.908 14048679.1 5841410.71 15048874.06 19909600.62 13863732.6 13337133.36 8847612.732 21488710.49 17864059.78 19119384.6 136110177.5 128404607.9 131769962.4 181337405 - - - - - 703.5721 37.1 4 703.6913_24.1 0 0 0 0 0 0 0 0 1321311.239 0 123390.8222 1231495.048 633669.3493 1416520.576 2108357.579 904643.7611 264275.5843 0 341068.1734 1585074.35 155725.7597 269210.5167 0 934013.3292 0 0 0 894786.076 0 0 963303.5184 1069844.72 0 2127530.106 809141.268 0 0 0 1259691.782 256795.9066 164030.3061 0 0 1712517.616 0 0 0 0 0 0 0 0 0 0 1088719.796 404788.3234 0 0 1092879.078 479708.0662 498347.6571 696307.9452 0 456802.6338 481005.1966 1159419.383 728378.0651 352675.4212 626314.1862 303671.1506 1630201.817 640419.9202 0 0 667962.5318 528357.9288 1029299.269 945078.6523 468481.5387 363546.2959 565229.5477 447208.5986 423578.4163 349178.3972 850287.0446 715752.7031 449124.9159 377346.5444 469587.7096 0 455892.6507 1208993.296 0 0 0 0 0 0 0 0 0 0 357088.6331 1247985.935 966872.5457 0 629576.8285 2176143.83 1230143.722 0 1808874.09 1296760.277 535241.8986 0 2060225.781 154711.8129 901212.2667 892088.1905 303251.642 364923.3027 0 0 0 334358.2681 0 29788.46 306845.0998 0 1612703.301 1812215.157 372768.3446 0 1446183.166 2692337.577 1284003.898 0 0 620297.1695 572724.9854 570510.623 0 0 0 0 0 0 0 0 0 0 207209.7744 235818.8978 0 361446.8885 552160.9789 0 0 0 676952.2645 1439904.591 489796.8416 219899.9532 0 934973.2269 1594835.368 132237.1189 1593063.458 0 0 198648.8015 435094.3233 1347005.876 330003.3608 678293.9622 581014.9033 1268199.877 1106081.149 2404320.886 0 387789.43 271116.0493 2667362.803 623961.1802 0 0 0 0 0 0 0 0 - - - - - 703.6913 24.1 4 703.8249_24.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 566292.3862 3059434.48 0 0 0 0 0 0 1580893.629 0 0 734442.9229 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 597791.4202 0 0 0 811371.5 0 0 0 0 0 2852509.84 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2674445.843 0 0 0 0 0 4370326.369 2382684.649 0 1031128.749 0 5142944.281 0 0 0 1160881.668 0 0 884392.8833 0 0 0 0 0 3989409.531 2556488.323 2050454.39 0 0 4053220.866 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366311.6333 0 0 0 0 0 0 0 0 672588.8247 0 0 0 0 0 0 2424628.606 0 3902316.868 0 0 0 0 4779454.405 0 1017863.061 0 410143.377 0 0 0 0 0 0 0 0 0 - - - - - 703.8249 24.8 4 703.8663_65.5 11560091.14 9713148.648 9220232.817 9555804.32 15010284.63 14173168.84 14766345.64 12257598.82 11902218.3 11985585.53 12228055.62 14213173.46 11750982.24 12057061.99 11786697.93 11676360.85 11703246.07 14016869.84 12748821.2 14734701.56 12321348.41 13861853.49 13669907.7 14390189.01 12819874.08 13318709.78 12899510.78 11470959.69 12128458.08 13152591.54 11465508.05 13482086.25 11472305.27 13434125.53 12444213.75 13152372.53 11922052.41 12717782.29 12942406.43 13120859.43 14130631.69 12743333.84 11656804.87 13473088.22 13762377.58 13110987.46 7860533.801 8039210.07 7796359.362 9873181.546 10033630.24 13787568.66 13127744.52 13421515.91 14165183.14 13063889.95 12881366.8 13617493.53 13373542.98 12987795.78 14710246.37 13752842.65 14950753.53 11741925.19 13994323.2 13133846.21 11802377.19 12558287.48 11213213.63 12067978.18 12639488.09 11873223.48 11666937.23 11647903.7 12185251.92 12285025.53 12245305.19 12118120.98 12128320.07 13123987.49 12833572.11 12985884.93 12729233.95 12153432.58 12912754.93 10786217.87 12388317.85 11270976.28 13001917.78 12878883.87 12373873.88 11894318.5 11713150.52 15685272.69 8764262.466 8686092.428 8921513.555 8827660.263 9220439.995 12782181.29 11861016.59 12089233.43 13172444.47 12973104.18 11924428.49 13315372.69 12496886.78 12904047.54 12574735.31 11505506.6 12863982.26 13642702.81 14010057.01 12898233.38 12629809.63 12316531.17 12706254.01 13591401.69 12053436.2 13596952.55 16242585.48 12306639.95 13452727.47 13495807.77 12206313.85 11714164.73 14135756.31 12553113.39 11917246.48 11509323.94 12863616.58 12616227.65 11781928.09 12300084.95 12288865.47 13221840.35 12011251.77 11922833.98 12678883.99 12560402.69 12756367.19 12073967.64 9153297.425 8558128.044 8845842.29 8973388.546 10454503.93 10005170.92 11922424.91 11702509.84 12972260.19 13766175.85 12541001.93 12942003.11 12786987.76 13269589.6 14234447.1 13584901.76 13398881.03 12486996.43 12597817.61 12708000.7 12622998.75 13380303.88 13327145.64 12904115.39 12847084.26 12039083.57 11544480.43 12323228.83 12861811.34 14669405.17 13254795 12904476.8 12782968.24 12163044.55 13625545.05 13141642.87 8937081.833 11817602.39 13484228.17 11417993.57 13416670.16 12762984.18 11373390.99 11973350.82 11977727.44 9440478.261 12842243.29 9386611.107 10998105.13 - - - - - 703.8663 65.5 4 703.8928_24.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 914793.9664 0 0 0 0 0 0 477704.9267 0 0 0 0 0 0 505735.5706 0 0 0 0 519402.1187 0 0 0 529377.3517 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 719736.1309 502556.9551 481378.2733 0 0 0 0 464395.681 0 0 763064.8433 0 0 0 0 501612.2917 709990.7478 0 0 0 756188.3954 0 0 0 554128.4081 0 0 0 0 0 0 472956.9946 0 0 0 0 0 0 0 0 0 0 270691.5839 0 158575.0113 0 0 1354067.044 1416884.003 0 327455.1508 0 0 0 0 0 0 0 502035.5744 0 0 0 0 0 0 0 0 0 0 1074411.432 0 0 0 0 0 284427.2355 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 833849.5292 269822.6339 0 0 0 0 1137258.26 0 0 0 0 0 0 0 377426.86 0 0 0 0 0 468668.8015 0 0 0 503296.9656 0 0 0 0 0 0 663217.6829 0 0 0 0 0 0 0 - - - - - 703.8928 24.5 4 703.9314_64.7 2034789.823 3576566.604 2047738.49 5785220.986 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4531581.038 3706184.722 6103841.265 5667127.208 3397779.561 4463199.61 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2850694.217 3110137.368 5178427.499 3179640.378 4804996.374 4805835.988 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7802465.283 0 0 0 0 0 0 0 0 0 0 0 0 0 2541646.322 2352575.279 0 2613829.136 1965281.348 3448873.203 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2176904.444 2308078.222 3028932.223 7255163.39 - - - - - 703.9314 64.7 4 703.9904_25.8 0 0 0 0 0 0 1646391.738 1305142.013 1139428.132 1419397.024 1854418.365 1860289.205 2313075.791 1367598.157 2781980.627 1997899.264 1318868.344 2070299.965 1445410.222 1744855.507 1602152.002 1578717.215 0 1842630.453 0 0 1134731.304 3263249.992 914603.0023 34419130.62 1809885.386 1381561.108 620654.5356 1324521.524 2083063.969 21571818.09 913596.5208 714748.7459 833107.6039 1027728.416 1125207.521 1220107.956 465491.6979 952242.2968 0 0 0 0 0 0 0 0 0 0 1886493.706 263753.1385 0 4172808.049 6520139.972 9136885.513 2444368.521 3369878.665 7294550.741 0 1681169.65 4600275.816 4364068.636 8394381.86 4107463.97 0 7750263.239 3779392.943 0 0 0 1948043.156 3737592.042 0 2862611.674 2362301.624 4050682.557 4318778.063 7928186.618 5470681.815 5919993.089 3444527.572 2925297.851 0 2133125.096 1423229.528 7684794.864 3166997.162 0 0 0 0 0 0 0 0 0 0 0 0 0 1226581.017 1763878.088 12653722.66 5688175.698 5176886.848 1149170.839 13971547.11 5139168.692 3919068.268 7676167.57 1826716.054 6208505.265 8506934.002 3238301.426 3378371.318 0 0 6587752.948 5358844.161 2086256.103 890129.6674 0 2544912.319 5364163.805 0 0 1222000.577 10286739.38 5104464.298 3681285.737 4979760.492 0 0 3381371.413 2993245.887 0 0 0 0 0 0 0 0 0 0 2474162.104 1179954.4 1510528.547 1068654.876 1241090.031 829377.6542 23472426.2 32106627.51 1809538.155 1527758.843 1855327.894 1375949.375 0 1394669.671 1934369.913 2219467.378 2782850.11 0 0 1349853.722 1753058.584 2743226.767 1901382.228 1886672.62 1623024.484 1968240.088 1428043.973 2454441.191 1891887.078 1842915.919 1842588.582 2214288.835 1702237.42 1105412.669 693284.4683 0 0 0 0 0 0 - - - - - 703.9904 25.8 4 704.0101_25.4 0 0 0 0 0 0 1555924.18 1320880.391 637710.929 0 518929.677 1792801.899 1257140.281 997476.8404 2195733.026 627735.414 432280.109 0 1039574.56 693343.3265 647560.0532 1966548.838 0 657384.0256 0 0 600843.2579 1319388.348 684250.2717 0 1123940.121 420833.2795 0 268884.5715 941299.446 0 679866.7883 235801.039 693457.7101 656351.287 414807.4749 310711.8149 563664.4128 488660.3605 0 0 2196471.654 0 0 0 0 0 0 0 1631968.82 367810.4951 0 376838.1245 2241882.76 0 634308.0842 490066.8968 778114.9513 510759.0436 1600109.798 1019561.708 830439.829 0 520755.1597 561989.7835 1641947.071 1017132.055 0 0 1528481.487 646787.8454 1183312.769 615307.3649 838664.1246 270008.4306 792075.1334 597659.0332 1024809.281 538077.1556 1144987.377 928085.2761 968958.231 398555.5292 706631.546 500184.0985 678507.1227 984120.1385 0 0 0 0 0 0 0 0 0 0 456064.5179 896510.4523 570378.827 308734.3312 1298582.122 2516557.228 3181604.993 1297592.602 473570.8834 700429.6708 808330.0929 762794.7119 971557.8567 479478.5593 530933.6124 958157.7095 881800.6993 892618.1696 0 0 929736.2667 536646.4378 572344.0535 563171.5425 674913.1716 813905.1416 1094675.152 758795.9159 421747.2139 652397.0418 1859835.865 1385893.289 544315.7651 580365.2748 554031.7489 598429.6541 1027685.503 1122516.587 0 0 0 0 0 0 0 0 0 0 1289787.359 373154.4588 105492.7617 206949.1691 1157750.097 477193.0414 0 0 887771.7315 574555.4341 1058161.678 189328.288 0 1866616.66 1461560.736 832613.7585 660205.1301 0 0 674120.4369 400669.9012 1842372.464 770635.3232 616158.5926 762822.3267 1551234.765 979427.2414 2170995.702 903097.8493 1365505.482 856880.8042 1621941.119 466374.4942 276872.9766 348512.5691 0 0 0 0 0 0 - - - - - 704.0101 25.4 4 704.092_24.1 0 0 0 0 0 0 132905.4152 297281.2228 200220.2156 196885.5042 0 236807.4192 435042.4204 948159.9467 664253.0494 393251.0261 456552.7455 430391.2626 712330.7562 395579.4122 264481.6926 946257.2754 0 338448.9069 0 0 582604.3074 725644.1711 405965.9962 0 563134.21 287916.4866 0 305010.1439 425439.2311 0 293651.9128 507568.1821 193074.3819 314291.6526 240636.8714 0 158077.7469 153442.4419 0 0 0 0 0 0 0 0 0 0 398482.8512 327658.7913 0 290948.1682 414058.9873 332230.8632 430771.0432 286349.1005 473319.9829 200503.2502 332391.4419 777005.5313 520802.4128 97242.28844 456360.5426 0 641489.1914 622510.4155 0 0 247751.5611 373722.0777 665023.0503 228161.4224 224170.6921 96268.5763 791680.0992 125966.7964 608037.1527 434071.7505 755234.3146 650958.6815 599458.9908 119764.2687 281514.9828 160065.8044 267906.7506 506015.207 0 0 0 0 0 0 0 0 0 0 169737.1903 219980.1245 116404.0846 257336.6567 487981.4741 407115.3285 579966.3507 491746.0618 388554.3185 284347.6978 374359.0469 306563.9391 584565.8268 530549.3209 313143.7582 341183.6173 453422.67 316081.2023 0 0 297234.0998 756847.7618 431685.5214 261753.046 476197.3107 1227389.478 343208.1055 420077.9392 242148.503 767492.8215 707470.0756 868931.9187 244357.9368 169127.5204 124155.071 299228.2285 262871.3938 581176.3967 0 0 0 0 0 0 0 0 0 0 320732.1592 327270.4425 0 166460.8667 323452.2595 211752.8323 1036189.7 0 442839.4133 338633.7477 352016.756 297809.0016 0 295586.8691 789416.346 282258.521 345051.5202 0 0 310280.432 501472.4953 955783.1901 375434.0077 707158.2746 336347.9165 527905.6727 416335.0772 1058448.326 354238.1712 487070.8841 206148.7944 594825.305 260378.9293 109386.6776 123221.0274 0 0 0 0 0 0 - - - - - 704.092 24.1 4 704.1555_24.6 0 0 0 0 0 0 0 365119.9194 817505.4871 412409.1439 1341758.789 367410.46 558310.9995 847293.2375 1096085.926 983917.3554 425752.7578 1478273.766 988651.6635 665830.5734 382534.4139 541062.3618 0 1542108.524 0 0 458864.4371 1057138.158 407703.4318 1470658.648 734829.4132 627859.0019 0 938325.7809 376557.3709 766619.361 586618.668 740559.1007 343384.8059 526288.9473 1245350.672 471167.9902 422586.2261 605701.7397 0 0 0 0 0 0 0 0 0 0 848843.8278 365381.471 0 865146.8425 567621.1858 1457417.225 373999.8974 816190.8155 522769.2139 764404.4133 758321.0419 1076790.714 764115.5812 680352.942 845336.2298 580542.7848 905665.6623 1655703.229 0 0 171730.6507 761847.8804 1629540.996 1209418.1 553164.3694 231093.1334 1539094.277 171928.8731 773138.9542 1300357.466 548173.9063 496624.8788 1623170.135 216376.7933 686423.561 223562.4696 1145678.614 490484.4569 0 0 0 0 0 0 0 0 0 0 456699.9874 673870.583 453588.5759 185234.0402 1460824.262 2229516.265 1182263.047 1088246.45 845033.0482 278692.6972 1160779.454 676320.5543 608560.5706 784442.4035 562636.9219 799069.3607 780203.5008 561240.7706 0 0 402262.8987 936710.1808 1217162.426 598609.339 489524.9581 1562167.35 1830766.322 1042874.535 734518.2828 508962.5714 591763.9134 2031095.818 497822.9896 333986.4151 130222.3954 489705.9333 430434.1652 546606.206 0 0 0 0 0 0 0 0 0 0 604115.0917 65502.74517 581083.6914 257073.278 922485.3026 418715.4888 1333435.041 1664297.816 1814661.434 0 609667.9868 1867407.778 0 957417.3164 740265.3552 397744.3256 770316.4873 0 0 323906.1814 412939.0723 966161.8219 976615.5237 655313.0886 986281.2853 778503.4573 995720.9895 809069.3769 1362207.174 864259.4228 820476.5768 815322.5425 829504.7408 783156.1081 328667.6947 0 0 0 0 0 0 - - - - - 704.1555 24.6 4 704.2091_25.9 2519309.226 157036.3956 0 0 2274357.068 3286139.734 22368746.68 1098359.602 183875.7277 153320.5512 0 11574112.71 0 1148323.243 9111813.463 0 14462925.23 1288989.939 312917.5558 1221260.16 457429.2207 1333124.92 905568.5231 10153278.25 4886273.52 6015292.673 250707.9362 0 140765.6607 0 1366414.297 0 755187.8041 111688.0859 153670.5419 0 0 231839.6566 1780359.258 530086.3922 0 0 121616.8135 0 526770.3807 1127624.769 1204770.065 1073401.401 1384445.392 0 0 0 1102062.861 1269907.635 2778692.856 8636928.403 5494389.411 2991023.955 0 9761126.247 0 4838812.191 0 0 2239936.893 0 11442256.9 0 0 0 0 0 8149044.038 11841021.39 0 5485010.347 3627068.791 0 4642911.17 0 0 0 0 0 0 0 0 3371847.389 5448576.29 4680880.835 2940662.077 2676269.253 3865337.49 13192315.17 0 0 92548.27033 1309552.009 0 0 2231839.546 7417158.8 293088.3352 365887.0756 0 2872588.023 0 5246520.366 575553.1079 1765720.574 0 645658.6578 0 0 0 0 1070989.808 0 0 1101161.259 22863511.34 33008911.65 0 301505.7404 1609034.839 604792.3014 1208116.173 970630.2094 700372.1297 0 1635255.195 1261848.641 445918.434 517820.7983 4180007.445 1406866.14 2280394.156 2836594.189 2787866.939 219917.9102 896250.3987 2707154.046 2522450.464 2063140.295 2977371.73 753751.9586 320468.0681 444772.8286 753074.9464 3879456.371 155905.8141 5255373.937 8435970.38 620976.3794 1383660.002 548096.0925 0 0 0 13059985.08 386039.4324 1026472.026 0 689705.0128 0 2590469.077 0 16583262.61 16350594.7 263439.0906 0 278295.4152 1127974.874 23156777.37 7760029.825 1561183.114 2842626.728 0 0 6019793.079 135892.6446 9810190.372 294595.2241 0 307891.7066 878445.899 1338679.033 345212.6385 278665.0221 1199368.448 1896917.558 C10485;C10499;C17528 Plantamajoside;Suspensaside;beta-Hydroxyacteoside M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple NA;NA;NA 704.2091 25.9 4;4;4 704.2428_23.8 0 0 0 0 0 0 0 0 0 151726.0835 0 1443331.46 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375217.9022 189385.9499 0 0 39322.2748 180429.8964 667260.0688 0 458287.7105 0 198958.8483 1312375.606 0 117481.4439 0 0 0 0 0 0 0 0 0 0 0 0 0 125946.8581 0 265553.5006 0 167262.4814 277002.5684 0 0 0 336535.6078 0 0 553861.5193 0 671786.8155 0 0 0 0 0 312502.8246 238470.223 0 146720.2136 0 229968.5463 0 0 898447.9214 257074.4895 309331.6738 369359.9499 0 0 0 245676.8882 0 0 0 0 0 0 0 0 0 0 565981.3557 1696706.155 0 376897.5944 313669.5669 447615.0267 1018285.219 0 560637.9327 338339.1301 0 0 0 584699.143 0 0 360383.3773 0 0 0 0 0 339028.4828 0 0 0 0 0 0 0 0 0 0 789030.6879 0 0 257906.3367 220650.5336 0 0 0 0 0 0 0 0 0 0 144365.095 145657.7112 0 0 1789519.664 51428.04307 556274.3347 0 0 0 0 0 0 0 344379.2503 0 0 0 0 923038.004 812727.0264 1102101.912 0 188964.244 265274.032 285167.3768 0 172900.3603 0 114051.4711 41910.79057 0 0 106940.2149 98036.44169 0 0 0 0 0 0 - - - - - 704.2428 23.8 4 704.2928_24.2 0 0 0 0 0 0 0 184154.9946 229302.3492 0 281160.6305 146579.9863 562979.356 252747.1822 721168.4707 300457.8942 312764.654 226415.8254 289940.0718 542336.7271 252456.7076 237818.6484 0 193381.5809 0 0 536145.2961 1435231.184 516289.0564 0 345907.5138 1062765.643 0 290370.6029 299189.1672 0 241411.1719 425136.8578 750818.8475 489895.5316 122622.0889 396505.2856 88739.46578 155311.7298 0 0 0 0 0 0 0 0 0 0 253441.6307 298966.697 0 253585.3972 290197.4852 246473.0537 221438.6813 331664.4269 249185.7587 287451.2985 488168.3732 515535.3985 355029.9049 0 377060.076 423080.9456 1155352.771 313137.2667 0 0 311859.4938 0 641229.3023 252726.6245 1045261.499 213133.2942 368933.4405 211813.84 532463.4977 723092.7263 532643.8892 358751.7088 275456.4959 163822.057 343017.4731 259452.493 1041514.003 334406.5138 0 0 0 0 0 0 0 0 0 0 116866.1939 153954.5564 304715.5229 236173.7306 447143.2518 649083.2619 507273.9467 514295.8456 306292.8129 322731.5687 906040.3322 0 505951.1663 384435.6467 240659.4632 321433.9044 257280.171 384870.9922 0 0 379956.6118 616947.791 302999.8153 147813.1159 490687.8432 207039.0736 421602.9854 100071.3478 217902.0589 462061.0892 534579.0366 818865.7547 751593.4409 247355.9692 437669.186 408735.7367 279991.2501 504110.9946 0 0 0 0 0 0 0 0 0 0 414013.8481 219104.931 217023.6539 104936.4996 248409.9741 256321.3088 0 0 704381.0977 198118.7204 370085.3803 392054.6063 0 354018.2407 793941.3373 513989.8868 453681.9167 0 0 751197.8509 361952.9669 1495183.377 414252.6131 271134.0054 255529.8473 328364.2756 378186.8426 726627.5991 0 435075.0828 335321.8343 375052.9459 287674.3959 202386.5366 652912.2793 0 0 0 0 0 0 - - - - - 704.2928 24.2 4 704.3219_23.9 0 0 0 0 0 0 245978.4473 391192.855 811004.0933 458093.5042 259660.5227 290751.0106 968328.4516 597924.9625 513486.3725 377042.2979 239930.931 378878.0691 331063.674 271536.9496 207353.236 382086.5806 0 552377.5254 0 0 306307.1561 691229.9918 0 0 1098043.66 346924.347 0 187074.1179 361352.7513 0 239795.8086 0 566316.6488 531018.719 448792.579 0 338108.1125 280860.6821 0 0 0 0 0 0 0 0 0 0 259185.9769 170836.1923 0 235091.4362 374612.0609 335775.9931 960310.692 398096.8358 1183891.884 329882.613 574415.8638 763617.6761 404594.0517 472545.7194 927515.4358 0 539578.2399 350886.406 0 0 177318.4809 509162.338 721837.0653 228536.9654 243786.6307 555427.8558 566152.9446 262284.6994 389290.1986 465950.5566 823655.6801 319599.0012 624375.1471 269646.4658 283339.8174 205055.0532 398858.3274 444187.9304 0 0 0 0 0 0 0 0 0 0 211729.8769 511978.6328 160190.5285 219379.9126 553697.0255 340934.6705 590979.472 592938.1768 1056783.169 219190.5572 405730.0422 650153.9972 473759.3152 543810.9194 293225.1024 510376.5411 497330.8281 426271.8682 0 0 505867.4434 573242.5448 285432.1929 468135.4207 434503.3051 560700.8906 368995.0883 580276.1276 331416.6073 295127.8007 544270.7826 602529.0104 645859.7817 254395.8088 0 268224.2798 381022.0157 388338.6792 0 0 0 0 0 0 0 0 0 0 242998.1447 233426.7604 200532.4886 203333.6082 398906.9741 255479.753 0 0 549306.4622 443069.3927 328519.2577 312283.8192 0 366465.9054 316259.9099 297800.9977 714785.9523 0 0 286398.2791 795912.3549 931104.5043 633257.86 409572.5864 402954.547 618701.5305 325515.8463 745528.6668 1089697.39 749072.6807 457055.8901 638416.4464 1002863.551 370941.7929 170883.2787 0 0 0 0 0 0 - - - - - 704.3219 23.9 4 704.3601_64.7 0 0 7175517.583 5903038.463 344804.0121 1045087.652 480832.8 581224.8085 381480.3819 324302.0796 520031.8432 401691.8865 785570.9058 500562.7984 1347313.736 503660.2675 404357.6161 411032.9585 724606.0224 494509.8145 416765.1219 1223102.6 524754.7169 5115049.27 0 0 540055.4833 519283.1398 305330.0586 0 1420866.093 649103.3082 1257101.303 485084.2677 566265.2467 0 588792.4615 507151.646 557723.3793 734230.6358 8881236.713 1287534.438 430733.2071 653800.7476 0 0 0 2402197.995 2286587.767 8816912.759 0 14603220.39 5613779.838 0 511096.2148 993235.015 0 0 0 335410.6592 2665506.495 2696165.336 1402518.678 710142.4962 0 637567.189 2142091.143 896113.839 2602889.275 451065.4005 2911985.948 0 189300.1741 0 0 567985.5379 659999.0191 810892.6663 1263701.732 727062.5494 474127.2888 714633.5084 2983028.7 0 0 0 1006178.662 515445.024 318889.0562 868844.2887 670918.7364 328002.0202 4708697.785 3452993.651 0 0 6720091.201 8523694.141 8331523.532 0 0 0 646376.8964 0 3266556.925 674589.0921 1338513.898 0 4168891.764 2750282.665 0 323816.06 1567910.692 0 0 771165.6159 414599.5366 3709650.625 0 1614853.677 0 0 715481.8949 1303024.69 646304.5536 716394.9886 1843060.376 341412.2297 964287.1774 105389.8839 1365432.169 3028630.052 415604.8392 1420223.037 209190.1931 579030.2405 0 0 1618877.512 1535093.67 0 0 0 0 9608553.258 5258070.123 0 0 0 0 1567679.692 2295500.757 1610989.497 0 385276.1262 133034.2945 0 0 372429.4982 1543266.076 465722.5569 1203980.662 5607401.442 1500582.088 6200360.92 282781.2429 1573063.519 0 0 619842.4967 193662.2277 1496817.529 1291686.761 0 0 0 4137332.69 346257.2219 0 740780.6258 0 0 0 0 0 0 0 8605278.271 0 0 0 C15822;C20165 CE-108;DSLET;2-Ser-thr-leu-enkephalin;Enkephalin Ser(2) Leu(5) Thr(6)-;D-Ser2Leu5Enkephalin-Thr6 M+H-2H2O;M+NH4 Multiple NA;NA 704.3601 64.7 4;4 704.4555_26.4 580904.066 0 0 0 1788270.405 608640.954 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1097896.716 1048546.845 0 661613.175 1118499.153 0 0 1122627.992 0 0 0 1108987.696 0 0 0 0 0 0 0 0 0 695217.4348 0 1391732.045 1531689.856 0 0 0 0 0 0 195003.0387 301209.0827 0 1169160.398 1173288.068 790802.4207 0 1451253.399 1168665.781 835614.0382 0 1712481.822 887574.6618 1129022.591 0 1971552.382 1518825.395 1229617.581 0 0 434293.1041 413878.8812 0 1564979.647 0 0 1252656.65 0 1091071.921 1579219.579 0 0 0 0 1058680.782 1735243.138 1529716.353 0 0 0 397247.8282 337222.9682 0 0 0 0 0 0 689135.6821 643120.1228 1023650.091 0 1334572.312 2431270.984 0 0 0 0 0 0 0 0 0 0 1066092.054 0 0 0 837698.6879 791823.4634 759805.4156 0 0 0 0 0 0 0 1062871.08 1443844.298 0 0 1464303.53 0 0 1628038.906 1288336.363 0 652105.949 687359.9379 542141.6258 0 0 0 0 0 503577.6895 542987.4731 0 1874245.397 886921.7013 1304190.506 0 1677012.125 0 0 0 1850690.626 1490896.714 1233911.612 2322287.361 0 1426764.042 0 0 699677.1644 620200.3184 0 1329762.394 0 0 0 0 0 0 0 1400819.673 0 0 0 0 1292728.553 0 592940.3125 563236.9828 0 0 400309.2508 0 C06633 Erythromycin D M+H Unique NA 704.4555 26.4 3 704.5132_26.5 0 0 0 0 0 0 1880455.425 5095616.22 6517454.951 8761362.518 5700639.48 7887179.753 11744194.14 6327649.938 6815122.563 5379013.484 11013753.78 5626589.705 10241403.53 5987829.002 5892795.89 6236884.105 0 10416712.04 0 0 5871976.489 15387690.05 2786534.147 0 12119629.72 5603445.076 0 9650978.985 7086619.146 0 7361719.857 4105532.058 3796153.379 6857296.133 6127422.634 5022769.796 4299721.376 8367374.5 0 0 0 0 0 0 0 0 0 0 10168413.51 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- - - 704.8659 65.5 4 704.8887_24.1 0 0 0 0 0 0 0 0 0 0 223835.0196 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221461.2482 0 0 0 0 0 0 0 0 433728.5919 367101.4066 0 0 0 0 0 0 0 0 0 0 0 0 0 0 630589.1697 0 0 347569.02 0 0 0 216516.0455 0 0 0 0 0 0 0 718195.1049 0 0 0 211621.1464 0 361917.1972 240378.9317 0 0 155392.0815 0 0 384072.168 411682.6798 0 0 179054.9796 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160521.4258 0 713486.5579 401229.6816 756500.1472 144404.0096 0 0 0 0 213034.1566 0 0 0 0 0 0 0 0 243292.9906 319208.6002 0 0 0 0 305486.1336 0 0 0 213226.1484 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154019.8093 0 0 0 0 648223.2481 0 247019.0315 0 0 0 278516.5796 0 0 0 0 0 0 0 0 0 0 0 0 0 0 99831.20639 0 0 0 0 0 0 0 0 0 0 0 - - - - - 704.8887 24.1 4 704.9147_65.4 9704142.643 4990635.836 4456307.158 0 10822520.08 9327161.79 4467144.842 4215935.669 0 4108158.048 0 3607315.119 4375330.19 4520324.244 6793697.127 5054171.821 5496221.967 5193404.235 4000933.371 4157520.394 0 6569739.976 10512013.88 5771082.575 8602723.746 8709059.409 6983178.748 3814627.338 5330669.194 5076035.675 4609203.992 6224359.214 10776372.87 5278175.926 6840719.622 3777447.768 4488676.258 5799394.606 5646379.783 5322529.764 7996520.539 5748976.152 5707301.195 5181166.3 8994612.671 10437945.07 3571391.981 3425520.349 0 5066067.488 11234430.29 11986630.97 8778651.467 8922481.784 4677388.304 4472991.191 6743693.205 4220199.816 6969554.507 2883516.901 8632788.174 4832719.351 6340047.156 4558048.617 5686392.197 4955412.997 3788809.808 5398227.155 3409673.85 3866617.888 5572120.311 5729156.975 8222000.212 8005374.239 4150502.117 4406240.19 4822675.2 4539856.744 6392563.378 4396641.113 5436257.66 4668558.969 5357407.065 4412104.474 5375147.219 3313131.359 4654846.951 4226823.241 5399226.159 5255049.655 6080390.595 5167480.005 12737124.77 9300388.844 8773085.271 9879794.101 4805956.359 3256413.936 7299306.004 7525696.569 9990839.531 8501575.098 5094901.852 5017161.168 4809013.379 5469478.624 2941684.366 7398024.317 4892078.613 3255818.444 9150895.257 3832546.539 5475769.502 3569616.052 4767300.73 5916420.24 4130006.073 5045858.137 4150862.398 3823314.105 7393491.705 9784930.095 3963128.546 5981503.257 4061152.888 5189274.253 5921510.901 7458226.455 3755446.227 4203831.949 5598066.939 5182168.357 5297250.646 4463363.874 5142886.402 5894770.182 5640098.107 7002671.491 5827840.165 8925405.367 12970694.28 10879180.22 6068770.275 7662590.484 4441241.424 3306638.524 0 0 9363714.894 6014822.556 9397229.414 5399624.013 5443274.314 5061859.715 5261834.919 5234068.328 8309819.41 8341186.748 4045216.64 4256391.42 6217441.951 4850564.806 0 5991622.549 4262450.41 6301248.702 8662968.346 8966934.904 8542767.44 7380109.68 6383095.595 4761219.62 5072088.299 3973364.262 4975090.15 5710024.897 7941699.323 7344582.886 6996213.465 5733945.672 5650744.546 4988609.108 5177178.507 6088702.502 5465344.19 6627626.787 7012280.891 0 0 2346272.599 3404913.227 C10977;C10978 Thiadiazolidinethione;5-(4-Bromophenylimino)-34-tetramethylene-134-thiadiazolidine-2-thione;Triazolidinedithione;4-Bromophenyl-12-tetramethylene-124-triazolidine-35-dithione 2M+Na;2M+Na Multiple NA;NA 704.9147 65.4 4;4 704.9997_26 0 0 0 0 0 0 3739260.092 4737154.425 7691610.689 5997401.288 6650773.931 9757785.227 13297306.2 8612212.434 9234152.483 7947912.805 7102095.147 7130158.864 11391297.79 7070019.311 5769656.809 7209987.743 0 9267457.745 0 0 5820893.962 14823733.56 2951796.024 0 12778028.32 4749695.448 0 4769101.687 7709233.558 4985406.364 7559247.425 5925366.178 4795748.119 7216818.499 7425318.292 4964486.132 6251061.882 4604505.48 0 0 0 0 0 0 0 0 0 0 11761913.1 5931060.921 0 5692255.823 8735174.453 6862775.931 6697105.169 5413671.015 7239258.595 2598505.29 6174197.622 11201607.72 5300952.342 5499397.839 7728226.73 2696219.343 16108032.91 7372586.757 0 0 4882932.048 8498684.913 8316849.305 5899469.11 7034182.404 5275143.862 8315428.283 6554532.132 12473960.75 6429743.452 9794277.192 9419248.928 7933727.491 5116013.005 6469297.97 6222986.779 6336678.316 7880985.018 0 0 0 0 0 0 0 0 0 0 5219813.542 7777524.025 4646854 3799333.349 9566604.536 13905683.55 16568489.14 7187034.718 6909743.324 5304311.379 8536388.8 8916186.014 10164952.74 7814802.753 6805317.069 10886036.24 8615454.332 7391418.265 0 0 6375864.294 7162013.843 7265993.103 6558586.988 5536394.813 4533233.779 7504315.405 6584427.245 5563841.293 6152745.411 11320411.22 13665923.63 5845447.504 5607609.009 5325081.528 5449321.496 7865815.403 8542440.652 0 0 0 0 0 0 0 0 0 0 8867429.093 5745433.904 5214984.302 5509284.774 8593300.367 4565262.306 0 5443043.594 10032021.36 5685848.083 6899180.624 5601814.934 0 5733367.356 11311569.05 8228720.825 11183753.3 0 0 9151336.229 6818950.798 13180040.76 7407244.54 8119231.006 7637840.335 7799095.589 6488224.186 15727507.74 7995302.803 9282308.35 8402156.657 11026209.73 5148423.163 6293353.693 3699195.064 0 0 0 0 3428383.734 1683019.107 C04418 N-Acetyl-L-phenylalanyl-L-diiodotyrosine;N-Acetylphenylalanyl-35-diiodotyrosine M+2ACN+H Unique NA 704.9997 26 4 705.0109_77.7 0 0 0 0 560625.5287 555614.7118 134008.1158 785619.163 188577.3742 0 0 0 0 0 0 0 0 363978.1412 0 0 166189.8947 1564263.948 916574.0321 0 418155.9999 988755.1963 0 0 366883.5559 0 0 0 0 506216.4588 1062735.807 0 0 0 0 0 334547.171 0 1515973.989 0 817618.5782 495568.1821 0 0 0 0 0 0 0 159504.9253 0 461311.958 0 626629.8673 487575.703 0 0 0 0 577074.1058 0 0 300563.0071 0 0 0 0 640597.1461 217972.3478 203137.2775 0 1346496.926 892298.9702 0 823857.784 584397.5696 966575.4427 0 0 0 366430.5604 0 0 771945.3926 552174.9457 0 709716.4389 0 295994.0487 584951.4228 0 0 0 0 0 0 313956.8515 323791.6508 0 0 0 0 0 821772.137 563732.9723 0 0 0 776139.4029 0 0 797957.8371 694570.7205 0 0 0 0 201063.2361 0 0 0 0 0 0 428868.9893 0 794642.4018 0 0 0 0 829907.237 472227.7574 0 1088386.801 496522.4393 400216.8105 433492.888 0 0 0 0 0 0 152274.6456 185990.3389 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193398.0694 208863.0895 0 0 0 0 0 0 1210994.058 0 0 1685004.126 0 0 0 1060079.396 859937.7416 0 306512.9225 429693.1511 0 0 0 901269.753 C04418;C18520 N-Acetyl-L-phenylalanyl-L-diiodotyrosine;N-Acetylphenylalanyl-35-diiodotyrosine;Flubendiamide M+2ACN+H;M+Na Multiple NA;NA 705.0109 77.7 4;4 705.1469_78.7 1712080.192 0 0 0 2118984.419 2829181.881 231219.86 1637391.697 3843584.532 1705297.937 2352488.962 3508851.256 840079.4329 923537.162 243975.6205 3534027.038 2254878.6 2029048.749 742853.1037 1556245.439 1029606.158 1234836.198 938349.3642 3058040.328 1631293.82 617852.0761 0 0 1980407.303 2106283.402 1254206.51 786709.1963 823461.8489 3801726.499 1132257.894 828988.9702 3119744.165 3305227.139 351255.7567 1383407.746 3021160.326 2278474.26 1955964.854 2145731.062 971225.8044 364637.8438 0 0 0 0 0 0 0 0 1664705.096 0 1629607.279 1235611.202 797647.2307 363119.4099 967959.6657 3075470.772 5632684.574 2162973 2014799.313 0 0 0 2176812.287 1290284.982 0 0 0 0 1973492.318 2250131.977 0 0 0 0 397702.0537 0 0 2245874.789 0 3086582.194 1262389.624 0 0 3439488.372 338006.1125 0 0 884605.3089 0 0 0 0 0 0 0 0 1703092.665 472051.6169 2197377.397 704963.1184 306220.2899 618650.1414 854583.4231 480661.2224 1182711.247 0 2312312.109 475745.2574 181337.8245 658220.6542 534239.7078 1134000.964 294383.1271 825219.5776 0 0 1093768.541 676376.8081 1345770.353 2609920.431 362100.9323 0 5612538.963 1518650.643 1315168.86 1427904.104 755990.6833 308720.6617 1905466.754 0 1086000.353 224397.1957 819815.8371 521125.2937 0 553363.2532 0 0 0 0 0 0 0 0 792261.2037 694765.252 0 898735.3674 1028365.95 1575488.482 742841.3488 1175192.882 0 1001470.89 1094182.728 1306525.437 0 986107.2265 0 750841.0283 1018115.442 0 0 1144100.33 928770.2355 827965.7716 0 827790.2825 984818.1958 1312619.387 673937.9077 0 1731487.206 1038414.736 975261.3899 646874.0293 733287.3697 1108279.862 1231539.807 0 0 0 0 0 1039067.732 C06686 Griseofulvin 2M+H Unique InChIKey=DDUHZTYCFQRHIY-RBHXEPJQSA-N 705.1469 78.7 4 705.1521_24.5 373106.2132 132214.9321 0 0 452397.3565 433989.7718 171085.8165 529824.1705 597087.596 257644.542 267302.4788 528080.7432 1090159.256 529886.9074 329373.9759 567621.7956 269591.9971 369312.7857 738129.4396 469969.8029 295253.4482 340546.9977 423249.5588 381335.1696 102370.8049 0 788897.6149 386465.377 292877.5713 4679203.929 445929.861 655586.3879 1146439.395 298740.3027 505833.7578 877332.0995 281933.1457 328037.9579 826208.8381 206215.7235 365298.3818 401941.088 236132.6205 400752.6416 229479.5811 329953.5943 0 0 118236.6534 0 0 0 0 0 883168.952 694799.5782 1058785.14 562517.1785 0 837922.5952 1831481.384 1525483.072 757516.5933 579859.3569 2598847.314 600560.1628 519439.1794 0 685565.9862 0 780956.747 843110.674 0 0 442624.4741 746234.3438 788536.1944 0 307161.68 105398.4762 0 0 1281384.654 1367643.085 128533.3799 159123.6409 1037709.723 2089239.08 0 586504.0311 0 1040078.556 0 0 0 0 0 0 0 0 0 0 407799.3807 364216.7798 128512.9853 125450.5967 865970.837 2365903.281 1169161.317 203759.5591 721663.0944 1203220.314 499835.0091 392839.9512 585495.5413 426305.5317 494941.3879 933545.9379 216202.4791 336488.0969 0 0 153659.0194 539415.7215 688850.1805 122561.1349 195965.4528 711976.8982 222075.1002 132506.8361 1517387.626 315151.5043 554866.603 147564.0968 776571.5957 0 178321.6393 205530.164 128039.6758 1147374.839 0 0 0 0 0 0 0 0 308200.5907 0 555155.8876 430158.2004 0 171864.2551 89613.83066 1153115.574 1200597.494 2855722.633 310455.4137 159761.7681 1443415.355 1025709.582 0 241833.8684 737255.292 401043.529 216916.1688 0 0 112275.4224 314827.7114 663542.7269 530646.5204 376009.0406 360213.7152 138916.9701 292660.6873 816557.7279 266584.523 758068.8227 274015.8872 199360.8737 214307.9813 453397.1684 134534.3926 0 0 0 0 0 235399.7776 C06686 Griseofulvin 2M+H Unique InChIKey=DDUHZTYCFQRHIY-RBHXEPJQSA-N 705.1521 24.5 4 705.2098_24.9 179359.7263 0 0 0 659185.2429 445878.1 7319274.398 0 0 0 0 0 0 0 2276889.999 0 8708573.963 0 0 0 0 0 0 0 713071.5432 1311184.882 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3963828.626 0 0 1308219.132 3825177.394 0 0 0 0 0 0 0 0 0 0 2024429.552 0 0 0 0 0 505671.9231 0 705856.4741 2419595.611 0 0 0 0 876823.9013 0 495101.2015 2146890.981 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7674604.525 11147835.63 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130646.3817 0 0 0 163424.9487 510398.268 548337.0829 70102.79507 91258.24415 0 0 0 317986.2202 1061145.492 0 1605265.972 2712627.983 239496.289 0 0 0 0 0 0 0 0 0 0 0 1000744.65 0 5435024.874 5173907.258 0 0 0 0 9899854.364 0 0 0 0 0 0 0 3476639.312 0 0 173544.1667 456187.0506 522360.7469 238041.726 0 258418.8949 667291.4686 C10178;C12057;C18467 Robinin;Cyclothialidine;Hexythiazox M+H-2H2O;M+ACN+Na;2M+H Multiple NA;NA;NA 705.2098 24.9 4;4;4 705.3168_23.8 0 0 0 0 0 2697539.628 0 236041.3093 0 4034785.085 218437.9529 0 920253.3774 0 756065.52 0 341649.1996 901693.3504 792196.5398 0 0 0 0 517016.3708 0 0 0 0 0 0 0 0 0 913030.599 855357.1139 0 0 0 0 250402.123 186081.8336 340121.4344 0 1301675.466 0 0 0 0 0 0 0 0 0 0 0 0 0 4382802.217 0 0 0 0 0 0 0 0 0 460165.5837 0 0 0 0 0 0 0 432600.0522 288683.7967 0 0 0 1028821.233 0 951337.2527 0 0 601211.8952 0 0 0 0 128185.1747 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1212935.753 384344.7542 409713.5116 0 0 0 0 0 0 838879.2671 0 0 1889576.35 0 0 1130227.122 604317.1027 442451.682 0 0 182121.5667 0 0 0 148726.3655 0 0 4837011.939 0 1066503.502 411171.5604 0 0 0 0 0 0 0 0 0 0 0 0 1935025.83 0 0 0 1794058.949 0 0 0 983494.998 0 0 0 0 2016215.646 0 0 0 0 0 0 0 3172834.69 335609.8555 0 0 357218.3294 0 0 0 0 0 0 1249623.063 0 0 0 0 0 0 0 0 C04118;C05315;C07253;C09377;C09411;C09549;C20771 Isocorypalmine;581313a-Tetrahydrocolumbamine;(S)-Tetrahydrocolumbamine;(13aS)-581313a-Tetrahydro-3910-trimethoxy-6H-dibenzoagquinolizin-2-ol;Palmatine;56-Dihydro-23910-tetramethoxydibenzoagquinolizinium;Naltrexone;Caseadine;Cularine;Isocorydine;(-)-Pavine 2M+Na;2M+H;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na Multiple NA;NA;InChIKey=DQCKKXVULJGBQN-XFWGSAIBSA-N;NA;NA;InChIKey=QELDJEKNFOQJOY-ZDUSSCGKSA-N;NA 705.3168 23.8 4;4;4;4;4;4;4 705.4173_65.4 0 0 16712583.89 0 868546.2263 49007.23773 0 0 0 0 0 0 0 0 0 0 0 0 0 943671.8981 0 0 110694.7093 8278607.04 0 175076.1131 0 0 0 0 0 2108107.012 0 0 4881703.698 0 0 0 0 1309304.887 0 0 0 0 188766.0021 155680.253 0 0 0 7072913.993 4248799.645 2067849.931 894055.8051 726703.2604 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 619703.9372 1130925.835 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238639.7589 0 0 0 1925431.233 1173206.323 2369324.998 1393305.247 0 11507668.56 0 4184870.024 174710.1242 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6924412.769 3905575.813 1998466.251 0 9562446.675 0 797010.9699 160676.2777 0 0 0 12846637.53 0 0 0 0 0 0 0 0 0 0 0 0 0 238900.4741 474950.6571 0 0 0 0 0 1854299.216 0 1746096.009 0 0 0 4424560.541 0 0 0 0 358148.4935 411079.9242 0 48387.59434 0 0 C08919;C11606;C17038;C17075 Yamogenin 3-O-neohesperidoside;NAc-FnorLRF-amide;N-Acetyl-phenylalanyl-norleucyl-arginyl-phenylalanyl-amide;Ophiopogonin B;Timosaponin A-III M+H-H2O;M+2ACN+H;M+H-H2O;M+H-2H2O Multiple NA;NA;NA;NA 705.4173 65.4 4;4;4;4 705.5191_26.9 0 0 0 0 0 0 3234988.584 3599507.344 3823461.301 3240368.081 3794486.61 6174280.682 6256511.068 4233196.918 4770467.337 4251159.468 5294592.353 3422730.955 5818339.295 4056036.593 3801370.709 3682612.576 0 5565756.483 0 0 3819413.124 8791821.089 1871503.144 0 6957662.691 3277749.426 0 3985545.921 4605851.232 0 3928887.926 2946096.37 3449432.072 7184426.926 6814834.206 3825653.178 3275287.548 2957979.693 23977.15275 0 0 0 0 0 0 0 0 0 5670797.577 2563773.233 0 5150140.024 4686805.913 2640037.184 3288178.578 3392747.837 4173992.28 2036515.931 3203563.883 6008113.959 4201203.421 3072670.015 4766357.68 4439334.324 8458342.479 4486432.998 0 0 7027472.546 7391438.067 5293571.249 2769371.75 3852746.719 2904217.21 4271294.744 5388891.377 6211695.806 7938548.57 5046855.809 3635079.657 3773284.872 4814435.261 3901262.457 3695303.033 3086740.924 4176527.627 0 201724.9574 0 0 0 0 1213475.052 0 0 0 3819311.219 6356743.77 5871436.874 2627487.57 5384901.662 7739422.135 8687752.67 4355474.744 3131707.604 2603729.249 3880671.667 4670035.842 6524941.643 5889735.403 3037987.9 6916807.518 3668356.491 3842270.245 192682.9638 0 3653902.292 3193729.06 3776628.009 2559418.525 3095136.457 3010120.424 7653843.011 4989628.614 4094431.178 3958644.381 7110211.061 6861579.319 3793677.431 3543531.457 3048663.749 4325593.213 4602433.178 5159097.587 0 0 0 0 0 0 0 0 0 0 4376945.958 3135660.807 2105626.116 2713067.025 5662691.878 2262009.553 0 0 8452718.265 4555592.571 4172148.188 3781677.117 0 2626138.376 6713160.96 4888582.867 6541812.364 0 0 5352618.268 3303904.647 7142538.54 3858665.703 4439788.305 4135033.9 6719545.746 3534512.889 9265245.394 0 4596785.206 3546499.815 5841088.636 4074556.901 3280916.864 1852828.407 361172.1244 0 0 0 0 0 C05809;C05813 3-Octaprenyl-4-hydroxybenzoate;4-Hydroxy-3-octaprenylbenzoate;2-Octaprenyl-6-methoxy-14-benzoquinone M+Na;M+Na Multiple NA;NA 705.5191 26.9 4;4 705.5784_36.6 8373334.398 12999756.28 14514689.81 14109225.05 1152290.076 953832.9676 0 0 1362678.385 0 0 0 1218720.192 0 0 0 0 0 0 0 0 0 827014.9411 5601621.065 963715.2236 1305237.946 1622520.232 0 2217262.892 0 0 0 2106428.665 2857899.402 0 0 0 0 0 1880719.126 0 1412016.285 0 1457467.199 1028711.395 875095.7668 14838836.15 14537208.6 12193261.96 11424595.15 16634896.41 16387388.93 1949982.311 2019941.195 0 0 2558543.647 0 0 1003873.206 3700792.216 2617606.484 7491936.232 0 0 0 0 2428372.428 0 0 0 1186545.091 1580188.911 2113324.84 0 0 1755664.899 669520.4388 0 0 927999.064 0 0 0 0 2688190.668 0 1305832.901 0 0 0 0 1703297.571 2147205.336 14760264.63 14932447.08 11105982.95 13818032.56 13796432.76 14664083.06 2006930.589 1584946.533 0 0 0 0 1134167.576 0 0 6617133.136 0 0 0 0 0 0 1023787.833 0 0 0 1923143.001 1917929.564 0 5561479.224 5651737.406 548502.0965 0 2260775.231 2886573.929 0 0 0 0 0 714344.4399 0 0 0 0 0 1787777.601 1679481.099 14178436.18 13608497.22 14207339.06 11196326.65 11356655.4 11193076.77 668569.9325 946667.1745 0 0 8711875.103 399591.1322 0 0 0 0 1942993.566 0 0 0 0 0 0 899765.3495 0 1005596.1 1042616.984 0 0 0 1844043.73 0 7305964.558 0 0 0 0 0 27309.44656 0 0 0 1008038.432 795470.5402 1003107.81 10924750.68 11752339.85 11099398.96 17160151.13 - - - - - 705.5784 36.6 4 705.8355_65 5034491.305 4693832.484 1257337.485 8595036.851 0 0 0 1631933.279 3365419.691 1165440.36 0 2582871.271 0 0 4718681.81 0 0 0 0 0 0 5768007.174 1393235.88 0 0 0 0 0 0 0 0 0 0 5541648.191 5640515.276 0 0 0 1584817.124 1206293.753 0 3486087.93 8517920.559 0 0 0 2998221.042 588233.8097 4009641.481 3251652.175 1933603.824 1383621.277 0 0 1332084.301 2448920.512 0 0 4258898.939 0 9860964.837 787444.1243 0 0 0 0 0 893730.4458 0 0 0 0 0 0 0 5991896.022 0 0 5841834.077 5445267.876 3158610.791 1952237.821 0 0 6057045.878 2436382.79 6385906.285 0 0 0 5112442.834 0 0 0 2959580.42 1390101.058 3201043.245 2729582.181 553288.5991 2808618.026 0 0 0 0 4173106.894 0 0 0 0 3756098.372 4886848.348 0 0 0 0 0 2289753.08 0 4470234.633 0 0 0 0 0 4734693.703 5526724.507 0 0 0 0 0 0 4136323.999 0 0 1005965.894 0 0 0 0 0 0 2052731.249 2074548.411 2694906.86 3548976.902 1571335.016 1272389.484 0 0 0 0 0 0 0 5912364.438 0 0 0 0 0 0 0 0 4442084.391 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1172545.069 1356411.022 4250294.057 3199703.266 - - - - - 705.8355 65 4 705.8545_65.4 0 0 0 0 0 0 0 0 0 0 2675208.588 0 0 0 0 0 2960698.494 0 0 0 4432211.206 0 0 0 0 0 0 4634855.034 0 0 2882574.459 0 1349950.019 0 0 0 0 2800074.809 1590435.486 0 0 2603167.804 4141899.477 5027726.562 0 0 0 0 0 0 0 0 0 0 0 1607966.179 4555057.778 0 0 3217488.255 0 4497176.354 0 3786361.037 0 0 0 0 3327929.971 0 0 0 0 0 3668835.52 4703576.403 0 0 2398215.287 0 0 0 0 0 0 2723844.429 0 0 3790952.566 0 2091111.897 0 1484154.048 3820147.216 0 0 0 0 0 0 0 2836330.96 0 3331919.683 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2540854.495 0 0 0 0 2485742.201 0 0 0 0 0 4997600.559 0 0 4301453.297 2690950.659 0 2144748.352 0 0 0 0 0 0 0 0 0 0 2249399.748 0 0 4692634.623 0 0 2636443.002 3732174.07 7308219.147 0 0 0 0 0 0 0 0 1576795.031 1120619.522 0 0 4337803.42 0 4104257.014 4688829.307 5280124.671 0 0 0 0 0 0 0 1785173.538 0 2711419.877 0 0 0 0 - - - - - 705.8545 65.4 4 705.9858_27.1 0 0 0 0 0 0 853677.7264 762932.664 765324.918 1115125.744 1493382.884 807251.7554 1055044.596 1090160.68 856102.6805 681993.7666 1069378.131 713860.3093 1076856.666 659347.3088 642591.8275 1089009.091 0 998047.5483 0 0 1279283.428 1319231.373 546057.2853 18010237.71 2242979.675 698664.9262 1408302.129 779425.9619 800877.4571 10749440.18 837357.0504 502022.501 507552.6113 697932.5203 800039.4793 476204.9045 552605.2729 673391.4913 0 0 0 0 0 0 0 0 0 0 2079984.767 837336.8753 5551842.761 1475766.319 1796066.618 732340.5598 1756413.428 881770.6912 2349018.046 0 1404630.999 2658842.837 2350858.007 2299462.598 1775306.959 745356.0305 5126739.956 2351701.935 0 0 959444.0043 2314776.793 1296243.432 0 2751066.557 0 2101568.729 1720625.79 3438449.577 699378.2833 2639636.922 954465.4805 1159497.578 197823.0812 1461638.695 2689934.078 2014457.646 2731628.398 0 0 0 0 0 0 0 0 0 0 989838.9836 1670001.414 873002.1881 587922.1616 1725134.891 5370005.943 7740543.536 1440134.934 0 1662953.943 1670804.89 2199607.525 2920511.886 1845777.405 2187827.623 3786121.259 1674003.476 1277408.114 0 0 1165365.715 1961500.196 1930961.154 0 1085353.732 1161497.335 1699707.738 1157537.049 743497.0723 1139421.942 3312463.241 4230162.074 387898.47 2946136.776 1680635.284 1005302.759 2392929.087 2569585.14 0 0 0 0 0 0 0 0 0 0 851512.1769 577796.9684 584243.7583 267203.3324 788141.0889 526703.512 16406270.09 14936795.48 1197808.797 458004.6235 912770.9625 690774.2313 0 595842.2675 994588.2368 853292.4788 1345896.451 0 0 756656.4926 546485.4289 1540515.579 688522.4753 871117.6765 927686.7879 1182732.012 801369.0214 2049100.937 1000133.787 1079188.199 928302.064 1203745.489 820609.5894 663891.6046 104738.0101 0 0 0 0 0 0 - - - - - 705.9858 27.1 4 706.1547_31.7 381746.082 0 0 270403.7635 409825.8295 359518.235 0 282925.1832 319920.1578 420657.5492 425521.3979 1929658.455 458775.7841 565352.07 0 482534.9556 732068.6445 553800.6833 846860.9479 184579.5465 1658732.015 680890.3234 435164.9626 675489.976 0 0 270042.8461 587628.5541 524169.2894 0 610157.8429 175386.993 792953.1218 608482.0973 614814.0016 0 287001.4897 257623.8488 366110.9373 192103.8057 0 535447.5494 2260069.463 1175510.046 0 478616.4826 329676.3059 0 0 0 0 60250.96056 0 0 940100.0662 0 0 2228279.668 558547.2217 1439552.824 307266.3287 789066.3274 0 332196.2583 0 796529.1395 415744.9593 0 1325385.696 165329.2646 540840.5728 858717.1188 0 0 849844.4876 280081.5372 2695989.538 485968.5892 0 905242.2096 877469.9404 0 459598.9256 337040.7743 555038.48 321760.4146 334168.9442 0 1192619.563 0 858095.9073 0 0 0 452995.3712 458000.0698 0 0 1859334.036 0 0 0 2131089.026 214770.6801 220934.9784 162854.9301 326242.291 922024.7231 471216.8617 1468369.941 486124.2039 53814.26361 722450.5782 695576.2104 661604.8732 0 147272.5088 314062.9091 113342.9518 343324.7135 0 0 140761.4039 439105.9973 446196.2126 342241.8854 876335.9417 2634509.235 972987.2262 1568306.307 203061.2462 1628237.404 1261593.12 973167.8546 103825.8758 754003.0652 0 80101.82472 0 1006902.019 0 0 0 28073.29982 0 0 361153.8224 0 0 0 314950.7119 0 0 271243.0403 520817.3338 298925.1988 0 0 1226123.654 0 719441.3644 732588.1554 0 94999.78483 674585.8429 188220.5576 3444960.631 0 0 256904.4128 842952.7002 1255591.868 849204.9936 513125.2795 216621.8968 1374635.966 383392.241 638514.0428 0 380406.7514 718213.3389 338015.6783 761262.2113 260722.2486 1064642.897 0 0 0 399322.5831 1237225.669 44712.51969 C00003 NAD;NAD;Nicotinamide adenine dinucleotide;DPN;Diphosphopyridine nucleotide;Nadide;beta-NAD M+ACN+H Unique InChIKey=BAWFJGJZGIEFAR-NNYOXOHSSA-O 706.1547 31.7 4 706.2074_25 0 0 0 0 0 50064.19561 609033.09 0 628712.8382 0 0 1242283.873 0 0 0 0 0 0 0 0 0 0 0 0 282545.382 84619.45506 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2243638.876 1735856.416 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112880.9979 0 0 0 0 0 0 0 705876.404 0 0 0 0 0 0 0 0 0 0 0 67509.23691 0 0 0 0 0 0 0 372663.2276 0 0 0 0 0 0 0 0 261375.6708 0 592672.9271 0 0 0 0 0 0 0 652575.3263 1084321.846 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223326.8417 0 0 0 0 0 0 0 0 164987.3564 0 0 406873.3054 0 0 0 0 0 0 0 0 0 0 0 0 0 0 806048.398 1297283.209 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C01138;C03731;C09932;C12645 Streptomycin 6-phosphate;Streptomycin 3-phosphate;Haemocorin;Pelargonidin 3-O-rutinoside 5-O-beta-D-glucoside;Pelargonidin 3-rutinoside-5-glucopyranoside M+2Na-H;M+2Na-H;M+ACN+Na;M+H-2H2O Multiple NA;NA;NA;NA 706.2074 25 4;4;4;4 706.3243_24 0 0 0 0 0 0 358597.8065 0 219958.4544 0 242234.7435 0 279962.7228 0 239192.9122 162134.3366 1987284.713 186567.3985 267861.0318 291007.9993 712567.8717 0 0 326448.4192 0 0 330611.0944 482446.5509 372334.0079 0 574584.541 275269.832 0 262621.7778 392570.4126 0 257709.1687 301876.2962 267420.7921 683658.5843 264842.1764 0 295218.9562 358522.1302 0 0 0 0 0 0 0 0 0 0 1642730.249 902405.2787 0 0 0 0 0 0 3494756.285 0 0 2173165.315 0 0 0 0 2825216.153 2160754.172 0 0 1275779.553 0 0 0 859287.5816 0 0 2331941.638 1693655.61 0 3157174.953 1366553.152 2921398.714 0 0 0 0 2914769.171 0 0 0 0 0 0 0 0 0 0 0 0 820987.897 0 830896.5752 2810361.029 2464031.358 2786879.342 0 0 2559221.335 0 0 432064.0149 503227.5835 3955768.904 0 0 0 0 2907321.919 0 2496507.778 0 2610613.7 0 0 0 0 1501005.27 4716345.142 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 562423.2559 1677588.122 0 618148.5926 0 0 0 1531995.888 0 0 2613272.32 0 0 0 0 0 0 0 0 2173487.398 3166740.766 0 2822727.272 2007659.624 5416144.315 0 4627170.109 0 2196965.633 0 0 514127.8753 1413478.962 0 0 0 0 0 0 0 C13660 Piperazine citrate M+ACN+Na Unique NA 706.3243 24 4 706.3484_45.7 3028687.285 9843484.71 1471830.784 1726534.939 0 2147997.951 1659721.785 0 0 170220.1618 0 246351.2571 0 2605310.305 0 0 369138.1775 0 0 0 0 229145.0522 0 3578673.3 0 0 0 4762010.347 362312.4125 0 0 1410463.689 2457768.503 4182792.588 2585176.582 5945963.31 0 0 0 0 0 1460680.525 0 0 0 6449685.818 1241133.56 1322066.083 1914749.79 5281667.757 2192441.778 2337203.379 2350571.723 1222235.034 0 0 2795512.139 4852340.946 0 0 8616593.316 0 790307.256 0 0 0 0 5910760.05 0 0 0 6126698.32 0 1128752.79 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1193583.914 0 1735726.645 0 0 0 1813223.982 1894493.743 3262045.973 2076137.35 1373742.315 1807443.044 0 423997.3437 0 0 785509.0372 1195679.176 0 0 0 0 2242606.111 819785.9774 1836685.146 0 2813080.926 0 2456548.993 0 0 0 2619154.418 0 0 0 0 0 4567822.114 0 0 262508.3424 0 1521111.214 0 0 0 0 0 0 0 0 0 1652310.755 1569432.779 1325750.927 2681279.023 1529791.382 1556777.135 1445143.56 728075.2571 0 1126042.837 0 51545.17644 2957096.7 85315.89371 729602.5549 6659372.988 12519817.93 553614.828 0 0 1148713.467 0 0 0 1690941.903 299727.2306 1251401.374 0 0 812793.8454 632754.7404 0 110126.5104 168522.7807 0 67849.62184 0 0 801534.5342 99374.66894 0 1166453.028 63852.24978 685352.8194 1345056.552 62826.36936 1595901.659 1395638.254 2521153.62 397256.1719 - - - - - 706.3484 45.7 4 706.4921_27.9 0 0 0 0 0 0 1862465.349 2945488.748 3191194.688 2867264.202 3940572.399 3583081.734 4312724.416 2730146.909 2974423.099 2742416.714 2682995.144 2725734.264 3962369.837 3013304.012 3048089.848 3255938.92 2175510.062 12832177.6 0 0 5410229.863 11252984.56 2634626.534 14117334.65 3864678.531 4244055.048 4633909.153 3151906.692 3627877.205 14403873.74 3075172.216 2281122.977 2511034.45 3809214.874 3285571.208 6407896.486 2531522.776 3133313.317 0 0 0 0 0 0 0 0 0 0 4590302.866 1963666.988 3288636.329 4759453.883 4282109.683 2804862.111 2911597.427 3166403.477 5231353.342 3072145.194 3114760.893 5301495.451 4514568.872 3375652.186 4785457.661 5035259.433 16525444.22 5777912.079 0 0 3968841.536 7915873.325 11050439.27 3302574.446 4119004.959 2738123.987 3596751.613 3234591.865 5361131.319 3336040.641 4441161.264 3261534.275 3449293.491 3570287.656 3555744.14 2197974.591 2954376.857 4184338.981 0 0 0 0 0 0 0 0 0 0 9679032.655 3529731.802 1656537.94 1985829.781 4048341.908 14626737.87 10439334.42 3067842.893 2595741.344 2376525.485 5046382.286 11783926.63 6542978.366 3723281.975 4210242.098 7395215.996 3197880.56 3461056.987 0 0 2613703.508 3379541.663 3519720.291 1522225.571 3004112.497 3063519.692 4120471.931 2694428.938 2549333.708 4743981.09 6859711.777 7963184.698 2367139.827 2335113.976 1713070.489 3189251.632 5337942.491 6375143.09 0 0 0 0 0 0 0 0 0 0 4346807.675 2167846.637 1469057.979 1578341.422 2363567.919 1139939.8 9583068.16 12171580.8 6046201.089 2127956.087 5177844.29 3393849.578 0 1577068.099 3896914.217 3258368.592 7636900.432 0 0 4393341.887 2394632.188 5865324.797 6959348.618 4609867.868 5655982.885 6045952.629 4975049.331 13414209.01 3675734.389 5659688.811 2622207.521 5482766.297 6240896.901 1850658.218 1165041.013 0 0 0 0 0 0 - - - - - 706.4921 27.9 4 706.5373_35.4 6069801.795 6871734.503 8233974.894 7006071.881 2019123.574 2373791.795 1240565.261 0 0 0 1272834.256 5047540.963 5516350.331 968977.3898 4386785.241 1870498.051 0 0 0 1012290.368 0 0 1165767.56 5212492.559 2621578.023 2210283.694 2353165.445 0 1776949.726 0 4561535.621 1970639.208 5264296.75 8107606.183 0 0 0 2851591.059 1846750.625 3429175.667 2167093.952 1765433.639 0 0 1884360.608 1935256.537 7796622.763 7527669.215 8861767.965 6548770.863 8662852.816 5951340.784 2981678.811 2459867.032 2411231.252 760625.6243 2224342.306 1075512.065 0 3160606.854 0 3565832.928 5538018.577 3867712.339 316755.0949 0 2273726.114 3729943.732 3389416.37 2410510.751 0 3190472.907 2880425.052 2717737.773 6216262.734 1412838.025 4046000.932 2901105.045 0 2677293.813 4188394.247 3325177.31 0 3708145.847 1213499.575 7934320.62 2903201.445 4705165.577 2044618.61 1683332.17 0 4081084.609 2340251.203 2849104.015 6722083.674 8013440.712 11487894.21 3966678.881 5774016.132 9192455.225 2896650.574 2537972.33 1923123.827 4758344.548 7088527.783 952017.5629 3563313.405 1317963.653 0 8170329.376 2515828.644 1278579.091 1922292.652 0 3156373.719 2193050.32 3836338.01 0 3633122.478 0 2475437.858 2506459.136 0 4130670.862 5339428.559 1919901.848 0 3350157.721 7931165.407 4021458.034 1781235.547 3254547.758 3527141.048 0 0 1969984.162 2530986.518 2320895.535 0 0 3031414.602 2425092.169 4548602.775 7811350.438 7889960.685 7318800.919 3859353.326 8253614.886 2475795.381 2284493.334 0 0 5284500.388 1411677.623 0 2348641.227 0 0 7208235.367 3618096.214 0 0 0 0 0 2790998.964 0 2381357.36 2163637.625 0 2477087.483 0 5264408.755 0 4418397.671 2487383.161 0 0 0 2563470.298 2264080.055 0 2635148.274 1345781.665 2672916.581 2349664.417 2145447.424 5167523.194 9166283.66 5035809.687 5940461.907 - - - - - 706.5373 35.4 4 706.6383_66.4 0 0 0 0 0 0 404009.5659 312140.8039 982379.5468 549035.5257 0 466848.146 576732.6677 184419.3717 237130.6713 0 235170.0664 553654.0027 1341522.177 508596.7183 590480.5442 1700935.899 0 0 0 0 427295.7451 1162390.39 0 0 0 1378906.091 0 0 389122.4439 0 1195073.998 1168559.099 195272.2169 399695.1327 320662.8507 0 372880.4772 445193.6604 0 0 0 0 0 0 0 0 1452061.305 0 613392.4332 586771.4754 626756.1822 752619.3122 1095742.479 1124683.92 1512622.266 423005.4874 1352245.401 2307002.54 335748.8831 552313.89 830566.9856 254814.6708 498475.0265 666355.7613 746317.2564 154395.5198 0 836187.1496 180006.8674 188347.2202 751034.17 201035.916 209203.8612 180438.7862 189567.7509 187694.4829 132977.9242 205446.1673 200988.7649 571211.9591 1443393.954 189604.1041 936849.6149 1333771.692 152556.2654 852023.4539 0 0 0 0 0 0 0 0 988788.3101 0 517605.2757 153643.0324 111056.1587 137717.8545 434143.1438 234977.2157 946835.6798 531188.3593 184173.3028 768495.4783 117531.0217 1433840.252 1877056.342 820857.7609 761636.1716 0 1089248.12 637768.2635 0 1612182.225 1730924.809 130575.53 89836.02302 576850.339 520372.1181 776318.9943 0 0 507662.0049 531781.8552 544210.5008 632895.8394 536011.6207 832638.2115 449912.6398 1156726.389 838843.3439 354587.2337 0 0 0 0 0 0 0 0 0 577743.8799 485303.4557 1467848.246 730599.696 734659.3788 530395.1319 0 0 0 956950.2422 666551.1546 0 2434039.547 0 0 0 1196139.948 915718.1844 0 0 1468889.19 0 510894.9445 721125.0717 939847.2734 1195794.659 0 0 664167.6461 1160624.451 667121.8968 1557100.503 821515.433 400494.9304 1218832.195 0 0 667130.529 0 0 0 0 - - - - - 706.6383 66.4 4 706.6579_24 0 0 0 0 0 0 1140522.213 182900.9849 292253.1726 166787.6507 336998.0566 257833.8378 558726.9102 352931.7396 632364.6549 628614.1735 374197.5886 450283.4478 439559.6508 419920.853 274726.6378 865755.205 0 186158.0186 0 0 342254.007 553154.5112 226474.4368 0 838935.1036 619450.1457 0 299557.8729 300710.8793 0 321312.5632 157398.326 277699.3284 316064.011 179032.132 212825.8282 191747.0287 321187.2121 0 0 0 0 0 0 0 0 0 0 324162.5622 281371.1873 0 223262.6606 286593.7541 286805.4972 241875.4853 273129.9164 356600.698 1775210.381 373125.6527 760903.0086 549912.7858 434756.3756 295319.8813 923105.5759 516488.2294 280682.9421 0 0 345901.0871 330120.6068 326398.7166 213480.71 278647.4455 314138.0228 519267.8791 318832.9993 936257.7433 409267.846 360612.5701 337356.4999 663870.3898 211601.5306 376124.1142 425971.4488 593256.8133 338656.5187 0 0 0 0 0 0 0 0 0 0 193910.9766 406137.8077 186895.838 250258.0418 575667.9924 570086.2422 586628.9716 394001.7508 1834994.679 251942.9203 507925.5242 257193.7809 817896.6434 558550.5785 142292.5541 587807.0224 624330.7945 290612.9275 0 0 616205.8118 256672.2626 783214.1003 320366.4053 310146.255 186510.7329 253243.3932 476439.948 152714.8759 416475.4833 817053.3297 435134.0171 194343.6514 388432.7675 0 288976.3183 249265.3731 442641.9923 0 0 0 0 0 0 0 0 0 0 138961.8416 205482.9862 287829.6553 139988.3016 316618.2103 224888.1389 0 0 253972.3664 920100.1506 173104.507 206459.7571 0 486866.4296 341512.4397 464275.8039 624150.1966 0 0 327150.5048 599931.0225 622215.9037 428962.7593 332918.467 258786.3877 1174134.456 611369.807 1075756.343 350800.4927 344138.7985 270760.5608 635766.6979 427784.7699 421456.7984 0 0 0 0 0 0 0 - - - - - 706.6579 24 4 706.685_53.3 0 1980981.419 1977719.93 0 0 1134512.28 0 689974.6121 0 0 0 581974.6942 0 0 0 0 0 0 0 0 0 0 1401985.614 0 0 1936897.474 0 0 0 0 0 642264.4959 0 0 0 0 0 0 0 526024.6411 504092.3563 0 599611.7531 0 0 0 1494472.746 1340397.234 2568149.163 0 780554.3323 1033294.334 2297884.1 2352659.201 3039153.4 1521306.575 0 0 2184651.72 0 97547.86711 723475.2182 47031.49398 0 236231.3458 0 0 1920765.23 1513131.418 1929003.378 872983.6652 692370.3851 0 0 0 0 422107.5046 1224093.478 0 472151.6578 0 793091.6718 0 0 1699787.32 0 0 1773324.358 761649.5701 0 1268894.437 0 0 1874025.959 967895.2694 1477244.019 0 0 821925.336 231346.0139 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1001009.406 300532.9526 319507.7152 1250013.02 380507.5322 623722.9731 682031.7586 184770.1908 509313.9888 568216.4629 219490.6179 0 0 279769.9096 414076.1894 0 374130.3252 1899890.959 1417012.9 443273.9859 812958.5981 125458.3485 803811.6975 648471.7123 0 681312.6297 1411662.023 170692.7192 1536245.168 554557.6686 1929676.859 0 0 0 0 0 0 0 0 0 0 1094024.847 360708.2147 217831.649 33732.16557 462318.9475 0 0 0 0 876397.5218 232070.3824 459123.4754 0 138254.8071 860356.3556 1327536.252 332772.4494 0 0 859565.099 1247597.628 1065131.994 1542702.358 907277.7465 720643.683 1267665.685 272136.2128 466204.6234 1100861.946 2252903.639 499358.375 798925.2996 1047415.845 0 108621.2247 0 0 0 0 0 0 - - - - - 707.0959 26 4 707.1099_59.9 0 1371822.583 1678865.426 546381.5864 495324.6163 402416.8575 0 0 0 0 0 0 0 0 0 0 0 0 1358803.694 1251150.385 0 1401785.894 1206140.982 0 483694.6421 0 0 0 0 0 0 0 1999642.771 0 0 0 0 0 0 0 0 0 0 1822568.518 811682.0893 0 808505.2382 587936.2094 0 445218.3813 777005.8465 1285889.332 4193643.158 4307214.565 0 221114.363 1776778.314 0 0 0 0 199582.6548 2764062.495 0 708199.7505 250365.9912 0 267733.6266 0 208981.3123 0 1508354.666 397270.3721 403132.1166 1379601.798 175649.9413 182616.5706 0 0 0 262045.0575 0 0 187595.6889 177239.9792 0 980359.8488 719007.2599 257446.3715 210950.0346 219431.9844 333668.8573 316517.6547 385829.7314 891891.1438 558446.3515 179996.6566 292312.1838 1022846.526 622740.6034 630328.3385 519714.2784 261716.8951 0 0 273803.1978 0 0 0 0 1146740.285 330392.8748 563243.0214 320182.1382 2072752.271 316545.2583 0 600367.2508 281050.6476 561319.4869 2924639.935 1920269.757 375219.8183 562479.451 492743.3688 657024.6651 536313.9751 310380.587 540635.0594 435962.254 303554.8233 306327.5445 289483.2087 5310576.484 0 358849.4979 1161864.007 346327.5546 298997.24 412082.4016 570987.0173 410745.3904 637315.1599 1019861.144 254135.2651 1042264.924 393031.059 589212.4776 3562794.795 1964160.169 0 100667.1022 258412.4002 184470.9551 161008.9095 1239030.934 0 0 604110.9039 0 92464.95626 149552.2273 0 54564.39226 0 554038.5493 1617483.7 375216.2372 2559214.226 1418162.039 268462.3804 0 0 186320.9769 428677.6552 0 195118.287 510575.16 0 170720.2022 649463.5065 1040677.759 834776.2979 343072.2687 189069.4869 362629.3811 247243.73 508013.4932 889970.3454 0 0 - - - - - 707.1099 59.9 4 707.1547_23.8 0 0 0 0 0 0 0 243182.5833 204865.3458 455146.1016 347857.3268 319976.6325 661614.8713 291100.7846 0 343375.7657 0 0 338056.986 282566.5641 327983.0372 407606.0696 0 0 719164.3667 0 249933.0689 491457.4571 227783.6613 0 365483.7314 395225.0331 0 235782.4152 387498.6121 0 478822.2129 201152.5104 405372.6666 291235.2205 0 0 491704.8337 233829.9979 0 0 0 0 0 0 0 0 0 0 1447115.495 1549337.976 0 0 0 0 0 0 127378.8086 352066.3204 0 926640.5672 977402.2586 0 116724.2985 0 0 231912.8217 0 0 401401.8089 318029.1398 0 355433.7741 655248.4582 0 0 1137885.544 1194420.429 704681.7914 415173.1597 877680.4526 224890.9277 209099.032 244571.5087 0 0 59332.45511 0 0 0 0 0 0 0 0 0 0 161242.8512 400113.3275 0 121577.4327 262220.0742 801007.0869 638284.6833 594259.7129 328918.5266 92833.31956 368775.965 994579.375 427216.4416 369595.9038 378066.9235 161518.9674 487506.1958 476956.5961 0 0 302649.087 339762.4633 1282957.339 311328.9458 135469.2995 399492.6968 955146.6229 884439.3002 191905.4812 136412.5796 1196525.972 0 491810.5245 75387.54345 0 763678.4241 280941.5911 517986.0565 0 0 0 0 0 0 0 0 0 0 0 0 0 0 456563.519 0 0 0 0 0 184076.3954 163115.4383 0 271003.2789 1020444.083 0 239769.1219 0 0 479620.1025 690633.2239 907004.929 0 1271513.767 136852.8405 953206.9521 255453.1553 588289.8139 2790038.823 0 456186.8194 1054393.356 406899.5511 265384.0716 0 0 0 0 0 0 0 C01304 25-Diamino-6-(5-phospho-D-ribosylamino)pyrimidin-4(3H)-one;25-Diamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5-phosphate 2M+H Unique NA 707.1547 23.8 4 707.2948_24.1 0 0 0 0 0 0 104590.3272 169337.4149 361442.3731 301356.7746 256928.4562 450146.62 272508.9089 246735.7165 474118.6387 297667.1666 222779.1897 885839.6887 379384.5543 355286.387 440751.8726 360259.2957 0 157767.7906 0 0 156535.0758 1271650.648 181067.6494 0 969474.9138 551111.937 0 151876.1158 594490.2822 0 266750.3382 204494.2891 146721.0979 411145.8509 201905.2402 95710.92347 160274.9536 263514.2642 0 0 0 0 0 0 0 0 0 0 297123.2491 137196.6676 0 58824.17084 246035.6569 378481.7955 843201.2201 329229.8508 731181.0737 134453.7487 241327.665 372830.1378 904300.025 506140.2625 550902.1499 281087.8224 531015.3954 266421.1632 0 0 196756.578 83622.63895 334478.8032 54286.30572 208925.1717 197881.9996 490382.2071 359695.0512 484544.4866 457942.2429 318315.8889 934340.9849 208367.414 184268.4042 145915.7775 93837.57317 312197.7821 434458.2741 0 0 0 0 0 0 0 2959280.324 0 0 206588.0181 253255.0882 197973.0694 294100.5247 445866.0981 841754.8766 553063.0436 385908.8937 512206.7324 208626.1889 363154.1122 184989.0848 618602.2702 389777.1421 381046.8113 473109.1683 359147.8109 270791.3194 0 0 562481.6118 495678.3433 370007.7333 375935.7175 159461.6316 217581.017 269181.5 392140.8156 120088.6988 264382.8224 358755.5855 400631.9037 212796.9005 155096.2819 110183.5353 313106.3106 284729.3258 216926.6938 0 0 0 0 0 0 0 0 0 0 387042.4795 239231.8473 189376.2685 208735.2082 324762.4032 253595.3266 0 0 376835.1401 312831.1695 281732.9243 302281.7665 0 534419.2099 586224.9508 371621.664 369616.1328 0 0 226358.2748 270372.684 785892.4339 235843.4206 450654.6075 325755.0533 525247.1122 504662.3334 653331.9846 269887.6723 329136.0265 349288.5007 411080.3709 422941.5947 165523.6504 127301.9628 0 0 0 0 0 0 - - - - - 707.2948 24.1 4 707.3225_23.7 0 0 0 0 0 0 149690.8711 291013.3126 179404.109 831418.3056 161820.9821 0 230861.832 227898.2523 0 245902.6472 372166.9222 237371.3514 411833.0647 249645.4771 126217.3877 0 0 242322.0052 0 0 136132.4849 0 278290.2482 0 304907.2156 0 0 96995.6445 1276224.658 0 201706.5712 229198.4941 213624.9979 270939.8363 193195.1835 104301.4912 162838.4912 158247.9198 0 0 0 0 0 0 0 0 0 0 0 45122.58122 0 48626.04217 0 904695.4974 0 0 3360960.941 0 184043.6815 0 0 268326.1446 0 0 1011442.716 776723.128 0 0 132926.4513 96907.46959 718159.9633 0 196173.526 825253.8057 242787.968 220998.5147 515564.7396 548932.0314 295681.5214 0 0 0 1089968.164 0 0 0 0 0 0 0 0 0 0 0 0 0 0 51101.01325 533584.6058 0 440751.1536 583537.2534 246917.1909 204631.8836 0 819031.043 682573.8721 0 0 2540896.149 756868.3404 1103391.426 89375.25039 533683.7165 0 0 0 0 376706.4574 0 296456.7382 123989.0529 365297.6171 0 589078.2936 0 376244.2183 453606.6777 0 0 0 141789.2869 385883.2239 312290.8594 0 0 0 0 0 0 0 0 0 0 777956.4297 0 0 0 209572.7025 372894.6447 0 0 812106.5092 112956.5661 9428.019609 0 0 100890.688 708302.3174 1122244.932 251855.8116 0 0 0 520722.6001 1888782.645 403285.7749 0 408722.2031 600843.9149 0 972210.4848 114252.3313 60758.20988 747036.6193 468207.7008 0 0 0 0 0 0 0 0 0 C08868;C15734;C17431 Hellebrin;Hellebrigenin 3-O-glucosylrhamnoside;Patellamide A;Kanokoside D M+H-H2O;M+H-2H2O;M+2ACN+H Multiple NA;NA;NA 707.3225 23.7 4;4;4 707.4808_24.9 0 0 0 0 0 0 0 0 0 89594.3843 0 0 0 297518.5486 0 0 0 0 179809.9711 0 0 0 0 0 0 0 118634.6979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 488114.6172 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174913.2991 181024.7153 0 0 0 168767.9306 0 0 0 42993.23297 178412.5777 0 0 604748.4762 0 0 333461.8352 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202584.2653 0 0 87986.64931 0 0 0 0 137024.7706 0 500765.3457 0 0 156482.8082 0 0 0 0 0 0 171304.0077 0 0 0 0 0 0 0 88491.0588 0 0 181123.8006 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307228.7041 0 434536.3272 0 0 0 0 0 0 0 0 0 0 229737.3807 113002.2466 0 0 0 0 217323.8001 0 240311.2659 100314.0498 0 0 509331.0597 0 0 0 0 0 111126.9441 0 0 0 0 0 0 0 C08012;C15885 Levomethadyl acetate;LAAM;22-Diketospirilloxanthin;22-Dioxospirilloxanthin 2M+H;M+2ACN+H Multiple InChIKey=XBMIVRRWGCYBTQ-AVRDEDQJSA-N;NA 707.4808 24.9 4;4 707.4935_27.8 0 0 0 0 0 0 558309.6512 769872.0059 975752.8853 850140.0002 966139.4172 1018153.185 992988.9934 796909.8392 807576.6421 802474.2502 778797.0328 733864.1303 1080936.875 792187.142 833785.9728 992262.7539 0 1264214.423 0 0 989314.9825 1428257.205 1624629.57 3120786.379 1124224.76 1104512.197 0 758303.5505 1164404.384 4179624.208 794673.7507 550263.6469 683555.3187 959695.3721 799467.8854 778454.0354 621944.4741 769637.1432 0 0 0 0 0 0 0 0 0 0 953385.5331 873490.9511 0 964632.0938 1293147.249 774353.2947 860309.2431 692557.5603 2009164.596 300509.0226 827582.9958 1663191.423 1195376.447 418526.7129 1134783.308 901248.8022 2221887.128 1566151.192 0 0 1015717.546 1682278.634 1479440.299 1080440.111 1075111.24 827307.829 1095158.007 749396.1798 1661918.216 716405.349 1287147.458 2365803.85 683655.3694 922850.3575 1002684.005 688793.099 562193.2836 1025255.379 0 0 0 0 0 0 0 0 0 0 520783.3918 1154808.342 0 253455.2176 1306557.327 2540897.831 2900785.727 1441119.562 1208331.405 532333.4437 945605.4202 1136020.659 1842157.058 991123.8221 1084615.782 2031947.527 933267.3581 1142743.002 0 0 963359.9046 922793.7726 968951.3674 405780.4596 851244.1576 1058880.237 1734896.555 617785.0127 482043.7125 867499.9805 1599520.742 1933607.535 567989.263 744539.5884 233425.862 827869.3647 843219.1726 1963020.898 0 0 0 0 0 0 0 0 0 0 927828.4067 880915.2542 865749.4795 776020.1795 874156.9855 631562.0611 3207904.712 3321676.631 1198541.026 865064.6289 1120488.467 873523.3033 0 517391.3812 1323949.608 898378.3159 1266168.075 0 0 977287.3787 830105.2333 1259063.474 890299.7499 1017328.079 1096087.669 1316591.686 953111.1673 1567318.865 1192532.135 997247.108 1063104.687 1044200.842 935010.8946 701550.169 516525.5505 0 0 0 0 0 0 C12151 Mycolactone M+H-2H2O Unique NA 707.4935 27.8 2 707.5389_35.2 534613.1471 535069.2978 528485.7514 574173.2954 241830.9702 265491.3351 150465.7541 0 675367.6022 95455.23129 0 657159.2555 2657468.575 0 553833.2358 0 331800.1654 0 240527.4073 0 0 0 156538.1324 0 312710.4571 287422.9261 256855.1707 483176.1058 0 0 592197.8094 0 1330611.053 1089596.623 0 0 0 332297.85 225313.716 424768.5906 0 408049.9269 0 295360.5984 548100.8336 551799.3984 1134298.67 554259.4098 635307.1207 888103.6235 777139.1434 693618.1816 260358.449 211229.5617 164212.756 0 106179.338 0 0 578560.6968 728276.1374 591690.1036 0 647287.8203 0 400655.4168 157530.0811 703177.0798 413188.1944 344762.5932 403701.6473 446771.2197 547535.2648 280212.587 1681547.059 0 0 384790.212 0 2338211.286 562614.2307 734953.1098 0 362607.2954 0 1088332.245 311367.3956 843369.2632 62507.79021 0 35285.24576 472560.2858 275951.3571 300833.0051 738609.1567 673305.7012 669506.3778 527834.2388 488240.6568 424451.282 367750.58 297711.4145 159198.3918 493560.4168 1143716.603 41566.66987 410041.1326 0 0 978631.6118 203748.3233 0 2567064.108 0 0 265964.3008 438716.225 0 0 0 312365.4157 339602.6497 0 801783.9224 706777.5554 299033.6601 101108.5625 323303.2399 1005412.709 612682.0819 282336.9057 784888.1012 1294480.225 0 291567.7665 414364.9666 201294.4154 334940.0668 0 0 303561.4931 239101.7228 414566.9928 465022.6391 435965.591 589399.2676 388361.4906 382974.8064 301976.5181 319983.3233 0 0 709856.7456 0 0 327603.4897 0 0 754452.9732 354635.8516 0 226656.2877 0 0 0 332763.9005 0 326897.5682 325554.4103 235112.2892 0 331404.5392 713592.4081 0 569530.5103 0 0 1153765.21 0 327260.6381 284702.3054 0 393729.964 1038718.506 375578.0455 285427.7283 529965.3535 848931.7377 436452.1944 494912.7599 568331.1751 - - - - - 707.5389 35.2 4 707.6903_23.9 0 0 0 0 0 0 85080.70533 296356.9462 250074.8479 295383.602 432627.4334 250771.1363 355962.3185 456494.0984 195887.0646 147449.4724 437869.1934 236837.2585 617321.3222 186924.7835 495821.6915 463155.0597 0 364093.4322 0 0 466286.871 466104.0142 143380.5368 0 410667.5879 559944.2892 0 140279.9449 138557.1986 0 227931.4698 809526.9362 125532.1988 333653.7881 161832.7212 690457.5576 130887.3489 177447.5842 0 0 0 0 0 0 0 0 0 0 814971.0195 0 0 755951.2152 0 266152.1573 890203.0437 412523.1522 0 0 0 0 732055.9633 300503.6781 710349.5013 0 154375.9738 535507.4685 0 0 105242.2864 122710.8201 0 292799.4785 277875.7361 309422.4059 457562.6864 1027293.536 0 271854.2272 238358.2093 369113.527 527342.8039 437637.3308 0 438250.6428 937526.7596 119543.645 0 0 0 0 0 0 0 0 0 0 0 600064.7804 372734.1601 209279.031 135300.1087 650220.8798 637612.4004 393766.9097 243108.3548 166283.5073 599714.8952 170796.7022 440465.5954 455802.1705 174705.9759 684483.3262 90755.86549 226500.8784 0 0 636629.767 424180.2584 1274878.77 501260.9438 100319.8751 130397.3917 714520.4853 71610.18988 376483.0846 106258.9153 402134.9677 368821.2831 477706.9307 567716.4331 290612.5693 0 584284.633 275222.3043 0 0 0 0 0 0 0 0 0 0 397775.5488 185873.638 319114.5275 138120.951 379615.666 170447.6576 0 0 736435.6734 1446125.601 177697.5683 269432.7555 0 237729.3635 419634.5321 159370.4583 317265.5599 0 0 220376.046 450789.7743 520543.6168 309843.9063 216919.6289 279519.4104 579677.6584 0 972152.31 136366.5222 244205.63 224940.9988 562793.5384 431879.6998 175362.2143 123024.7637 0 0 0 0 0 0 - - - - - 707.6903 23.9 4 707.7462_23.6 0 0 0 0 0 0 0 738015.3751 367834.3678 0 0 0 458904.3254 420425.144 373484.2679 0 0 0 0 306654.7969 0 0 0 0 0 0 0 428395.7003 0 0 0 0 0 0 0 0 2903393.139 0 0 0 404790.8535 0 0 0 0 0 0 0 0 0 0 0 0 0 0 769859.1515 0 0 1009129.067 0 0 0 650992.265 0 371189.9663 1260959.945 0 0 0 40629.66376 525134.8125 661626.4382 0 0 219414.0309 0 779966.5602 0 725170.2318 518506.4097 0 0 0 0 292535.4167 142404.4759 1391166.613 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 847545.7713 0 288971.3176 779661.7214 307056.125 0 3126032.192 0 353086.7074 135768.9431 0 0 0 95803.53951 0 234020.5948 0 0 0 0 135479.3868 430695.5282 0 0 624349.4065 0 0 0 103185.8393 0 627630.3055 0 450580.7885 0 391924.8901 0 1555906.611 0 0 0 0 0 0 0 0 0 0 725290.1138 256754.6393 0 135143.7008 0 90410.60515 0 0 765695.4822 0 60768.30288 0 0 0 94605.65126 98162.20782 399071.6247 22548.35111 0 793719.6253 133250.2437 1765489.433 0 212964.8329 1039421.936 0 275101.3167 220695.9525 1276442.5 379530.8174 352646.3865 566816.1476 0 598489.4795 0 0 0 0 0 0 0 - - - - - 707.7462 23.6 4 707.8194_23.2 0 0 0 0 0 0 0 0 1168687.587 0 0 601564.7034 899737.6321 0 0 212648.5751 0 957333.049 138244.8298 0 221960.4867 0 0 0 0 0 597056.5852 0 0 0 701671.7744 0 0 0 0 0 0 0 464190.1917 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351786.0647 0 0 0 0 0 0 0 0 0 1292100.389 0 0 0 0 0 1020521.835 0 0 0 2480463.864 733111.2342 0 401155.9206 358856.4327 208024.1457 607901.2917 0 0 320670.3092 0 265164.4337 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311834.2675 0 263514.8291 1482573.139 0 0 0 0 1254207.578 0 0 0 556475.5685 0 0 0 0 0 0 288155.6649 0 813098.3021 0 0 0 332187.8324 473501.1063 0 0 0 0 0 0 122503.2253 0 0 0 0 0 0 0 0 0 0 0 0 0 719556.8096 0 0 0 0 0 308210.436 1290777.688 203448.6397 0 0 328598.0206 0 722139.6858 0 0 0 0 427441.6182 393498.5238 402937.1921 614361.7286 646421.0932 277943.8854 659794.5163 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405932.7106 843104.8523 582890.3988 126921.47 784526.9667 0 573355.6362 0 0 - - - - - 707.8893 23.3 4 707.9891_24 0 0 0 0 0 0 1560253.066 494255.5144 251972.1106 210691.1033 571378.5028 456280.3737 827267.5576 717089.8203 355065.4691 389986.922 235686.618 472873.8882 444201.0613 393348.8844 689554.8301 295359.7454 0 819271.2418 0 0 245728.2856 731567.3579 190071.8252 1488930.442 1220361.066 215624.7611 733046.9498 238560.6474 304920.5551 2197283.417 666495.6339 811928.4935 196593.3501 182324.5296 203333.9521 0 416129.37 446586.3996 0 0 0 0 0 0 0 0 0 0 472313.5177 196333.8313 0 375582.2153 2529399.645 197946.2706 1224623.07 406697.568 692227.9044 993791.2649 422872.7676 914092.1886 849933.3303 364270.4687 264005.2648 190052.176 898438.23 302476.7444 0 0 509655.119 193462.3011 811047.0323 590730.163 262077.321 1070398.648 336099.1976 286201.3946 399927.2884 211609.7699 482267.4867 583409.5799 491629.754 174688.0049 354527.2542 380749.4643 284686.8056 1243008.892 0 0 0 0 0 0 0 0 0 0 562754.6828 359143.6057 123094.4402 249299.3878 750525.4218 958189.0214 687128.6037 1286049.364 750857.9526 47884.87545 922215.993 1481478.145 1177918.892 472636.3579 90616.84849 1028760.36 306263.296 521761.7374 0 0 977222.9904 116334.2666 674823.2057 205198.6657 1080924.166 511759.4756 904153.6322 683021.3032 275512.2664 302674.1045 1771578.853 363608.3681 348343.1995 702498.0613 0 977233.5246 287211.2433 351089.4761 0 0 0 0 0 0 0 0 0 0 215824.4345 311134.8608 82627.12409 247834.8813 379682.0739 128879.0118 1307767.945 2061206.843 976366.0588 1021857.562 297484.3141 179066.3247 0 332570.7388 458619.2739 967468.5926 615979.7855 0 0 546796.0164 476901.3942 1355321.967 306280.3958 599791.915 611675.1965 1060262.204 371236.5817 882329.9054 638117.036 822600.444 155047.0742 514790.6001 139029.4679 658132.5622 0 0 0 0 0 0 0 - - - - - 707.9891 24 4 708.0354_120.6 0 2569328.327 1172001.462 189530.1514 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1289247.44 72384.51737 0 129765.575 326042.5307 301617.397 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 703174.5692 371656.1847 85098.80638 201183.4691 186990.3885 147336.0156 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331307.4034 215909.3355 396304.3456 350909.1421 349965.7057 336479.3536 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 440237.5673 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 450308.0543 342074.7472 316520.6176 0 - - - - - 708.0354 120.6 4 708.0891_23.9 0 0 0 0 0 0 0 0 0 0 63057.9622 0 102341.9475 0 0 604145.9307 168144.8166 0 0 0 271519.6059 0 0 0 0 0 0 368721.321 4181542.687 0 0 0 0 0 0 0 154198.6537 0 0 2793554.403 0 0 545050.8472 0 0 0 0 0 0 0 0 0 0 0 282338.3874 0 0 0 0 281167.1714 342444.3983 0 0 1865062.881 0 0 0 135282.1636 132385.663 0 3305590.76 275502.8845 0 0 0 0 0 0 0 0 449306.9875 0 864638.1571 302930.5634 3441529.169 0 908841.7573 0 210198.6438 550441.9981 514621.8834 179278.4142 0 0 0 0 0 0 0 0 0 0 1184735.292 0 346737.5955 0 1696340.88 0 388837.199 1538670.868 0 0 0 0 0 1227076.356 0 1379412.042 0 1836795.678 0 0 1534552.887 0 0 0 0 265260.7781 0 0 0 0 0 0 0 0 0 3404483.383 1320529.44 0 0 0 0 0 0 0 0 0 0 0 324891.4624 0 986828.8977 0 0 0 0 0 395728.2302 0 467734.3384 743500.8584 0 2328054.817 5141081.093 0 0 0 0 0 616183.5053 1388867.186 2140997.637 0 789229.6493 2085577.218 493567.0984 429439.5192 0 363397.1483 0 879712.1468 0 0 0 784085.4139 0 0 0 0 0 - - - - - 708.0891 23.9 4 708.2412_24.2 0 0 0 0 0 0 0 253430.0473 899677.1788 287515.6315 514446.6131 0 0 648474.631 1495668.278 0 0 0 1142412.172 489960.8271 0 0 0 553741.0615 0 0 1932408.119 0 0 777089.875 905125.6084 537813.4727 0 0 62011.73217 682899.3012 0 0 0 0 786562.6591 0 877107.6293 871379.1101 0 0 0 0 0 0 0 0 0 0 0 0 0 708404.7474 576007.3157 750961.482 1662185.364 0 0 0 2765038.935 557787.6622 954548.1686 418645.3922 0 0 193195.3046 1342077.329 0 0 0 0 881564.6424 523382.4582 0 0 1283582.206 542817.7632 233553.0088 0 1310422.287 11640.61137 472975.1854 1150473.525 1437403.232 0 642674.3563 1330974.287 0 0 0 0 0 0 0 0 0 0 2516983.24 0 373510.5444 433260.4658 466737.9939 643519.0365 1352306.488 0 0 1256591.532 287407.1582 413271.4323 1214573.499 353861.4503 425251.7031 0 1100830.711 988698.475 0 0 0 938098.2474 467497.2964 0 399198.9603 0 674876.8451 267302.4497 756840.3191 878750.2224 216666.465 360855.1733 254228.5395 811588.8627 459033.7431 297701.7378 397676.5654 811430.1803 0 0 0 0 0 0 0 0 0 0 837388.0982 370915.9253 263498.4596 481250.7189 0 0 1007395.333 1132734.048 698112.6073 0 263421.8839 953556.2791 0 363236.1601 300726.1373 0 2078777.435 0 0 175601.9297 0 794806.6222 819279.1358 397311.3925 0 216823.7512 0 1590080.554 0 510185.3916 0 477384.8354 1223271.092 0 200402.4663 0 0 0 0 2548552.826 0 - - - - - 708.2412 24.2 4 708.2569_216.1 0 0 0 0 0 0 16046.56965 0 468646.1076 296000.1953 39276.08806 466908.5393 0 0 140115.7838 51357.81874 0 0 0 0 0 0 0 47572.97668 0 0 0 0 29765.71713 379210.4104 0 36744.14536 0 89025.24261 0 131884.4562 184823.7111 0 0 40609.4304 0 0 27115.12104 281838.2092 186113.8824 225290.8187 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 47603.08694 482650.8759 0 0 0 0 0 0 0 0 0 21122.31364 0 234644.4983 0 89683.73165 0 0 0 0 0 0 0 121931.2901 393487.7658 0 69185.89237 0 246120.654 0 0 157490.5986 157675.7887 0 0 0 0 0 0 36445.15011 22481.93232 0 89156.9965 0 0 0 0 0 710795.9791 130102.196 0 0 0 0 0 0 135799.1654 0 0 24114.88794 35314.01694 0 0 183934.7683 0 0 197277.4565 252734.2034 235310.5897 82342.87857 110163.2907 135651.3506 0 157355.4154 465394.0688 0 0 111191.6528 0 124824.1165 128063.5219 0 0 0 0 0 0 9069.550156 16962.43083 0 0 0 21873.69133 0 66636.56331 0 0 63687.11222 161548.5251 167602.2094 260436.1488 0 0 799390.9028 202206.2165 0 21035.44224 24506.16738 97037.53526 142793.1017 170937.5212 387949.0443 276461.4099 0 223621.7376 154296.8367 0 0 63093.41561 109027.8489 224991.7031 0 149006.6209 165655.3898 129977.0023 136541.1816 0 5690.279559 0 36159.80031 C06371 Lacto-N-tetraose;beta-D-Gal-(1-3)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-D-Glc M+H Unique InChIKey=AXQLFFDZXPOFPO-FSGZUBPKSA-N 708.2569 216.1 3 708.2618_26.1 164850.6968 0 0 0 0 0 416340.8185 0 0 415624.6895 570706.8435 1074556.527 0 0 0 1589401.285 1733874.442 0 0 0 0 0 0 1975244.531 1244908.798 1382836.285 0 0 4501508.055 0 0 1432235.43 0 1084224.777 0 0 1296423.562 0 0 0 0 0 929395.2542 479088.6885 634415.834 746875.9219 0 0 0 0 0 0 465954.4464 351792.9146 2013829.127 642235.1207 461784.6274 0 0 0 0 1740074.332 1057069.743 0 0 0 0 1210055.489 0 304525.1665 0 0 410047.3608 490251.798 0 0 0 0 0 0 0 0 0 0 0 0 0 526196.8992 0 0 0 0 450654.6444 628736.37 0 0 0 0 0 0 311076.8261 378188.7434 0 0 0 0 0 0 0 667032.1431 823277.0652 603308.4763 3344770.856 0 0 0 0 0 0 0 508383.5285 464509.5446 0 0 328140.5338 0 251708.0998 1232895.064 0 424227.575 156421.8523 281861.546 399210.3553 0 0 0 0 0 319379.5071 0 373060.0576 601960.1595 0 0 0 0 0 0 165954.9905 298903.5588 0 0 779294.5269 1631424.457 0 102603.0431 0 0 3620.630881 1409395.331 0 0 0 2190063.911 0 209702.476 0 270860.3489 241010.6219 0 1058697.958 2574417.825 0 4667538.514 0 349341.0963 0 0 1661862.161 94367.64543 0 0 0 0 139476.8558 268443.5853 274247.5686 0 0 0 1257593.975 C06371 Lacto-N-tetraose;beta-D-Gal-(1-3)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-D-Glc M+H Unique InChIKey=AXQLFFDZXPOFPO-FSGZUBPKSA-N 708.2618 26.1 3 708.3501_50.2 3163337.289 11358477.29 9392022.125 9185305.051 945413.3504 733424.2647 591979.5772 1469755.71 191322.2799 515182.3648 1370810.783 640392.3739 1273184.734 2205072.725 239796.1266 358077.4688 792533.2098 1331182.17 1097215.809 238297.9012 1644986.631 1300960.052 1677546.562 1156039.121 0 1150515.303 250355.1628 672957.9093 2153637.456 0 1430846.686 1424875.402 182465.636 1544764.459 358825.0803 0 125566.9987 0 835509.36 545837.6377 487842.4034 749491.0056 742142.7955 955631.2075 283063.1146 438477.0275 2513014.19 2579163.593 5205231.753 6068680.278 7791165.918 3829650.383 176388.7506 286127.6695 2855185.771 678167.1455 1153009.062 855744.8935 1221847.203 1467064.457 1003810.918 711764.4297 530536.1708 109408.7859 0 571432.6791 549297.4822 791163.3223 847427.2567 133431.3722 0 132740.5953 31156.3941 762432.0376 1189382.038 1646162.634 471370.0297 962423.4057 0 0 674790.5634 1160549.631 1143375.938 0 938287.1131 551626.4384 266926.1395 755160.6784 1988697.631 1145721.074 1798117.368 334894.6298 174805.1771 1202479.833 4360399.385 7987098.915 10700723.54 10916432.36 4046993.315 5973463.851 0 0 1799391.176 0 0 0 5244300.146 0 8174898.515 1508090.075 426908.5163 2715657.131 2190501.515 3586796.91 0 0 551372.1382 2237338.712 0 1838027.743 0 0 0 0 143778.5556 0 567334.8806 0 462890.671 2345682.114 3704446.824 1755853.636 0 0 2759520.243 2367489.516 0 1457558.348 2656575.904 3548568.782 0 0 3707203.272 3595935.033 6177575.45 6018202.614 7074632.044 4413033.015 0 0 0 1259824.975 2634791.786 2696295.314 0 2564821.344 0 0 0 5038163.598 0 1616244.145 0 0 3328765.032 3041241.585 1971542.126 0 0 4903182.043 435072.4877 0 2243710.042 2834189.585 2066141.136 0 1028777.177 0 0 2448233.931 0 0 878865.2326 0 632012.0437 0 0 6200068.419 4180221.372 6650738.575 4392416.6 C13900 1-Palmitoyl-2-(5-keto-6-octendioyl)-sn-glycero-3-phosphatidylcholine M+2Na-H Unique NA 708.3501 50.2 4 708.4719_30.2 0 0 0 0 0 0 718416.0618 555133.1078 3481361.946 1337855.5 793360.3062 918687.3128 632250.1691 311697.9017 564549.3509 411585.1082 476074.6498 119305.2513 649000.5776 350433.4559 453758.904 572389.9677 0 1479129.158 0 0 836700.3469 1335355.131 866733.8481 2064345.383 494291.8914 695574.4038 0 477738.9052 2777809.619 1977659.674 724170.6149 573468.9903 326339.0343 3056084.456 546230.3501 791459.238 532704.3484 345477.267 0 0 0 0 0 0 0 0 0 0 634515.9649 568825.7221 476189.6166 784468.4035 750391.6401 720717.9129 688173.6382 694147.0531 827504.9645 611521.8142 618164.3668 788603.1784 808741.6128 758343.3468 960804.85 694666.9041 1071177.813 912215.9946 0 0 817504.8154 847769.1938 886203.0923 733954.0858 728781.5575 1112488.538 845168.8562 978988.8093 922002.6605 1099262.108 734261.9692 5176975.503 675243.1836 730449.1512 695827.2046 643545.6966 670896.8742 943402.9407 0 0 0 0 0 0 0 0 0 0 606151.3562 892298.4423 1902881.578 98743.04032 602899.8341 1575402.865 1675012.151 798131.9096 675452.809 283176.1412 317396.2614 735091.7043 904048.7212 651798.6295 652432.2847 1258914.264 3118833.63 452822.1281 0 0 1812449.066 1310074.94 517389.2399 493378.2528 366494.9566 843226.0353 895411.4036 2775287.349 143520.6122 585994.3291 749049.6445 990787.1936 601486.0217 357738.7944 187177.3756 2523239.895 499137.5598 873027.5467 0 0 0 0 0 0 0 0 0 0 789463.7954 287465.465 216028.9979 264232.9813 496939.6283 286321.1923 1973175.801 1359817.056 966386.6669 344086.2869 1006016.141 738764.9034 0 4687501.472 1346832.788 790253.6952 990197.6633 0 0 855171.9431 563778.523 823601.8429 536506.4979 1305926.103 1032269.103 952136.0088 941261.7472 1503636.402 1191348.122 372690.0119 608349.8948 608033.7803 709335.3389 303795.2136 202342.1674 0 0 0 0 0 0 C09609 Pilocereine M+H-2H2O Unique NA 708.4719 30.2 4 708.4904_24.8 0 0 0 0 0 0 204242.2391 711461.5603 383080.4237 494342.1738 0 0 834318.686 480185.2489 1032199.908 903298.5361 382881.5948 879387.8917 1093791.566 626087.3858 325501.7144 1150337.718 0 833038.4217 0 0 293105.7462 450611.809 285564.9236 1265439.75 1003733.937 269731.0976 575444.9724 299629.453 508689.7601 1033130.498 331058.7145 215070.5025 276938.7095 762293.6141 449602.3503 176551.5482 158938.7267 320644.3164 0 0 250591.4538 438501.1118 590834.1772 1308856.858 762375.1272 0 0 0 585073.531 315656.0987 185301.6842 149320.5947 988498.697 557289.9954 436981.5011 440304.9741 361021.5282 494849.0025 313683.6271 888119.7153 739203.3056 474356.0615 715248.6298 598373.3213 961535.7662 547680.0952 0 0 406237.3707 570525.8456 747150.7614 294628.0421 523498.4437 275982.9955 486910.5125 303134.6795 748725.9074 605972.7634 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484189.5257 487190.3134 0 0 364069.562 0 533128.9578 2060660.617 74340.01131 220696.2929 0 0 0 0 0 0 0 543129.8061 273496.8905 613054.26 1165795.242 462948.5473 0 340411.0476 756971.9365 353384.6049 414729.1259 419176.689 0 250837.4721 443699.0129 342033.3691 311716.3584 1700933.351 259555.7378 0 0 0 308712.2994 489484.8298 0 311992.7793 268968.2358 483326.515 998035.6531 382008.8435 337536.0258 400117.2245 267066.0687 641983.7847 2228654.819 336014.2433 2857937.6 357223.5528 245745.5793 262426.968 195297.4227 832933.9852 0 0 0 0 0 0 1688897.507 0 1005791.281 254395.8588 398087.2686 156593.3011 0 236273.2861 314570.2242 0 204368.615 233046.0572 263885.4956 465496.8326 477378.8539 1723450.033 0 310416.7837 433006.3371 463675.5819 0 0 879976.2903 0 429613.2142 322912.2186 803532.4918 267182.9517 255270.833 426179.9614 418257.1807 274319.9755 353203.4544 0 3276000.111 146299.9923 605541.0831 344646.8369 555834.1615 0 0 1967611.561 0 0 0 0 0 0 0 173501.4369 406911.0468 384097.0699 956276.4331 107377.0626 288392.5717 272556.4701 0 0 0 0 269869.9927 638900.4258 0 759552.2261 0 0 328135.4352 0 0 0 0 2812874.771 209100.0126 248366.7161 528144.6423 335323.4351 507573.7502 1320720.102 567717.9396 859288.2735 370224.7273 0 2599273.005 258888.5235 462413.2489 0 632094.8663 0 0 0 0 - - - - - 708.8329 73.3 4 708.9171_22.8 0 0 0 0 0 0 0 0 0 0 0 0 673547.3698 0 0 0 0 1280456.804 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 967695.4704 0 535263.7037 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1119618.57 0 0 0 346604.3905 766308.6684 0 0 304344.3331 329528.099 0 0 0 4418611.243 0 0 0 0 0 0 357019.683 336178.6891 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3143191.68 0 0 0 73503.12013 0 0 0 0 141134.5353 0 73247.70344 0 0 456971.8779 6467.677263 936169.792 112969.4453 0 0 0 0 746209.0342 310157.4786 0 0 0 126442.993 0 0 71218.77158 0 0 0 0 0 0 0 0 0 0 0 0 294648.5894 0 0 0 185422.4675 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2221826.225 0 0 0 0 0 0 0 C07362 Pipobroman 2M+H Unique InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N 708.9171 22.8 4 708.9918_24.3 0 0 0 0 0 0 145426.513 329594.0551 616820.6081 296560.3858 164469.6701 487993.7916 334475.2501 475227.3638 302105.8884 310617.8172 222339.8933 504752.4147 517077.5176 383953.706 229492.6782 356212.272 0 489642.8374 0 0 291144.5697 645653.7533 225699.2868 3898302.024 461086.4055 361734.0842 0 219819.6766 468597.2326 954305.2013 392415.5675 403202.7496 228543.5976 304324.9686 213622.078 109917.6875 274422.0928 198830.7333 0 0 0 0 0 0 0 0 0 0 307440.9912 302710.685 0 317988.8508 271290.6371 570172.9565 322880.5046 342566.5553 595681.7653 202766.9419 222528.8725 411843.5712 436527.8363 265660.4551 944273.6637 70408.76737 354352.8741 304220.3397 0 0 161355.3959 728196.0826 710697.1274 423525.2469 193930.079 376785.3951 2363249.369 219294.2503 759475.602 412097.2348 362542.9768 502084.2697 454375.7844 234347.2417 515376.1342 113703.0672 476914.0443 612204.4169 0 0 0 0 0 0 0 0 0 0 0 577939.3403 0 512929.6207 1132684.628 1195029.618 886209.7102 949427.8597 369992.0911 885632.7465 261478.3484 320938.5205 387255.0646 749093.926 809530.7883 1014413.925 610907.5194 427551.3341 0 0 799089.2194 460814.3372 542172.7329 253274.0137 631697.7534 619824.574 744369.2001 428982.9445 392926.3127 400984.2638 1016428.67 1494149.131 148304.3297 391375.4013 0 520678.0067 294316.2565 844372.1282 0 0 0 0 0 0 0 0 0 0 187918.3655 209186.5527 144080.4499 250836.4007 278416.4029 200632.2851 2316128.389 3286703.537 659145.9943 406514.7261 277090.5733 264523.7041 43310.0048 374853.2172 445187.6615 212773.3153 345730.3738 0 0 343359.6151 556225.4981 596137.9337 356005.1575 453006.9411 259463.0055 415454.7041 316505.6247 342642.8434 597868.35 621772.7522 467353.7273 571359.2812 209419.6685 249093.7082 123625.924 0 0 0 0 0 0 - - - - - 708.9918 24.3 4 709.0617_46.9 0 0 0 0 0 0 1036407.164 0 0 0 0 0 1444262.07 640299.6163 74779.5028 89065.52068 0 0 0 1154919.65 817597.3592 0 872400.5945 0 0 0 0 0 84050.32434 0 0 302432.7601 0 0 0 314901.3586 0 0 501339.5094 0 18540.83659 0 0 65501.63189 0 0 0 0 0 0 0 0 1201411.71 948809.7005 702203.6253 1944357.438 0 0 1059815.996 0 1645461.543 1000355.73 117191.5838 0 334947.6478 1659423.045 400993.3921 387368.3357 890170.4747 0 319948.981 234529.4982 167664.619 0 0 42096.47743 0 544049.6232 57618.10976 1499241.98 0 231522.4463 626415.5515 0 994815.4208 333574.2915 0 0 0 0 429266.3117 453852.1717 0 0 0 0 0 0 0 0 338905.215 0 267601.7096 556502.5906 0 0 0 0 0 0 0 0 0 1271128.599 0 0 0 330074.655 0 0 0 0 254390.9572 465838.7848 121980.2756 0 0 0 0 0 0 0 0 655652.0054 0 0 0 1789318.701 0 0 0 0 0 0 0 0 0 0 365306.3579 0 0 449861.14 320221.6802 0 0 0 0 1530006.54 0 0 0 0 0 0 0 0 0 0 0 0 0 0 535272.3713 0 0 0 1644226.975 0 206061.9535 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 709.0617 46.9 4 709.0719_52.3 5066059.535 0 0 9695243.106 1221509.59 3131413.819 3214426.872 1979659.742 3492630.234 1450064.621 1589217.976 1507538.398 1499490.18 1293674.559 1756541.672 628708.9026 1045218.167 2607259.391 1456098.416 1955872.788 1665343.179 1116200.807 1507088.835 1469652.493 2424669.774 1985141.774 1931391.105 2394907.014 1055069.806 3366131.543 1521704.238 1131635.672 877264.6229 779249.1868 2251534.481 2289465.457 1634946.264 1648022.645 1477841.953 1923154.565 563157.6258 2972615.176 4361428.094 1296348.686 1811243.142 2019972.026 2423939.305 2918786.135 0 6560389.514 6177102.534 3990607.702 4863597.088 4238315.615 2786011.234 4018965.816 2510393.616 3718545.142 3134862.402 3510564.007 4352444.853 1959988.521 799658.8688 1849536.736 2253019.832 3611599.411 2874634.369 1250683.918 1790686.981 936077.9206 2254348.951 788348.8287 3724991.591 3757162.531 1449668.663 0 1024416.436 2900378.55 1349411.488 1391964.77 1045929.365 1094809.163 1726541.112 0 1641970.671 284954.2618 1414504.297 1064194.679 1252448.468 373522.1284 1928921.6 1257495.092 228630.7275 0 0 0 1644485.257 1524021.579 1223243.875 4441476.697 4460270.849 5006311.526 1399255.514 2101620.852 1397205.871 1699099.606 3476105.725 518985.7659 985234.6605 2748722.005 2572742.188 3662224.846 832232.0982 1584661.989 3026709.804 1817856.132 1993984.753 3236667.183 1271583.733 2233793.064 5082700.531 5757338.085 1385673.544 1395316.685 2769784.077 1329509.81 1583752.58 1824293.259 2187760.568 359143.5879 753589.9636 1314486.859 922075.3362 2234181.21 200850.8563 1623975.437 1100344.586 1468360.733 665246.4212 1293526.529 1079214.835 950287.6305 3156320.971 2868556.465 2837695.052 0 951998.719 810855.6836 3115807.618 3251095.462 1147359.843 4160342.294 2239655.027 2653091.701 1606430.641 1850106.765 1462673.836 2251144.876 2468811.203 1535349.369 823549.7828 1309689.097 1334866.236 1514433.423 977578.5027 1326219.638 1679882.253 3349013.137 3120433.822 2556380.645 1836009.725 1519987.551 3719164.712 1500482.703 1598155.897 0 1523889.784 2344163.181 0 1297278.165 1124353.038 1625452.842 2893801.15 1437950.396 1046227.852 1056123.702 1065885.074 6101188.904 3790382.041 3090154.938 2763893.745 C00006 NADP;NADP;Nicotinamide adenine dinucleotide phosphate;beta-Nicotinamide adenine dinucleotide phosphate;TPN;Triphosphopyridine nucleotide;beta-NADP M+H-2H2O Unique InChIKey=XJLXINKUBYWONI-NNYOXOHSSA-O 709.0719 52.3 4 709.1049_58.5 211531.6436 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2345676.056 0 0 0 0 0 0 0 0 0 0 0 0 3076308.232 0 0 0 0 0 0 0 0 0 0 0 212778.2449 0 0 0 0 5529438.093 3876527.917 0 0 0 0 0 0 465079.3712 0 0 0 187966.1737 0 0 236044.8975 0 0 0 0 3550557.548 1978954.261 0 0 0 0 0 0 0 0 0 753745.7647 0 0 0 0 0 0 2031955.97 511295 283420.188 267085.8017 412341.7867 404501.9041 0 0 337628.6656 376453.2993 1826480.914 4333509.53 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276632.1181 2153558.816 270960.4238 0 0 241366.1594 0 0 1486444.479 0 0 537697.3494 0 0 0 0 177196.6849 133329.346 0 0 0 260365.1463 2287103.563 484702.7738 361236.0416 0 0 0 174770.3849 0 2030042.604 0 0 320589.0558 0 0 706777.8279 0 0 0 0 0 0 0 0 0 0 0 278217.8181 1344277.638 0 0 0 0 0 0 156520.6754 0 0 0 0 0 0 0 133715.5366 578137.2897 0 4278011.386 0 0 0 0 C18423 Thiodicarb 2M+H Unique NA 709.1049 58.5 4 709.1615_24.5 0 0 0 0 0 0 0 493399.3974 625086.7108 325752.4936 471762.3379 282051.21 1094845.539 796434.3162 845231.9837 381091.9241 446692.7875 344650.9201 766699.7194 1048438.248 459971.6863 702075.7199 0 665937.0695 0 0 386244.8334 1718135.874 279384.277 989741.441 754065.7404 604227.3487 0 357839.5302 417054.9287 1688665.315 598804.3319 380399.2044 295169.2583 453733.415 333977.4973 732082.321 280580.4135 504449.9086 0 0 0 0 0 0 0 0 0 0 615883.3178 484038.117 0 175358.2516 646682.9602 890601.686 495260.2399 501713.2943 558449.2141 178261.9731 712150.3504 1208273.658 205531.4757 339931.5843 902805.7168 0 731031.6332 951008.2169 0 0 593599.8491 728244.7393 1021139.252 509173.5693 445335.0893 192440.1117 567674.1418 295992.7342 833561.4581 443469.1861 832521.1364 1058979.703 1099710.802 608254.1992 383718.2804 646194.5097 299787.9613 1004797.857 0 0 0 0 0 0 0 0 0 0 364230.8601 633632.9777 475916.4761 260632.032 389562.8817 1354502.084 1644139.505 392471.974 656770.0401 311986.3733 670072.4148 358881.4305 1266886.457 602194.6125 509245.1401 554814.2991 495915.5691 579627.451 0 0 804866.0634 920015.3937 529115.8908 478725.0336 570947.5384 593408.0536 639522.0562 719738.138 560337.9076 572785.278 974084.786 880182.5248 505971.8001 405317.2056 137823.1104 581566.6421 495149.7933 1130473.556 0 0 0 0 0 0 0 0 0 0 465504.8708 329552.8276 515353.2163 314058.2793 530547.3586 315367.9175 1674049.907 1621360.411 1140700.796 724788.0903 452668.9924 374253.3517 0 900050.2495 377087.8939 826367.2751 666769.0557 0 0 400936.374 344415.3033 1302036.389 0 691261.8077 730004.0241 480409.5355 485379.9598 577149.1837 443654.7773 752962.9769 992345.1841 801325.5577 490516.3443 336550.1032 191411.0224 0 0 0 0 0 0 C06883 Cefoperazone M+ACN+Na Unique InChIKey=GCFBRXLSHGKWDP-WTKTZPJXSA-N 709.1615 24.5 4 709.3261_24 0 0 0 0 0 0 43551.50351 349069.7247 348486.9248 222981.8328 233944.0952 147147.8516 616715.173 733607.0142 509507.8094 487768.5931 426441.7975 462840.696 766514.7384 304559.127 251076.5363 591379.4722 0 299842.0417 0 0 278417.8187 723336.9243 151996.809 0 469491.1768 348981.6016 0 260486.9573 238903.6752 0 386275.1682 226302.3858 647866.9977 204330.0496 203135.388 188364.7707 243257.6433 302124.1798 0 0 0 0 0 0 0 0 0 0 185287.8271 286935.3559 0 180138.4069 453435.2805 244053.4329 387334.4399 142742.263 362678.0699 219707.5161 247076.9324 688550.7584 187686.068 128616.4336 371585.0519 159887.447 350614.7442 514821.2939 0 0 181874.914 341752.9416 225611.1015 330183.0666 610274.6797 1844671.144 315754.0375 216292.5306 0 250196.5936 1150656.461 419425.5224 328931.5131 0 996723.8821 162907.4234 292492.4273 696868.3352 0 0 0 0 0 0 0 0 0 0 273858.1608 52086.32387 394560.8532 0 347567.095 1314104.933 726611.9096 847738.3746 258169.8234 192526.3198 491642.2849 1147171.857 913466.0495 429892.7391 515583.9794 960690.2367 675156.6632 0 0 0 57457.0272 213367.8488 288488.525 970257.414 320597.7388 1222535.879 320522.7348 230479.5955 315066.6103 0 791247.8595 676689.245 0 652272.1084 0 0 642165.7357 638355.5323 0 0 0 0 0 0 0 0 0 0 274894.5827 304387.043 229464.1603 230999.1426 502924.9553 238309.9356 0 0 330284.5675 310280.1658 256577.4432 315509.3478 0 287353.793 421856.0522 403406.4856 343337.3314 0 0 475927.4052 472045.0551 396336.6333 366873.5009 373877.0268 291122.4407 619969.611 302549.3055 334144.5833 658097.1363 385785.5476 256695.4319 822330.5407 293022.895 240840.0395 182447.5444 0 0 0 0 0 0 C06091;C06913;C10606;C11708 Aconitine;Clemastine;Maytansine;Sultopride M+ACN+Na;2M+Na;M+NH4;2M+H Multiple NA;NA;NA;NA 709.3261 24 4;4;4;4 709.3761_34.6 0 0 0 0 0 0 112900.1735 1013931.806 0 1940345.791 248524.4631 0 0 151947.6066 871364.3887 0 408922.1028 118521.3955 0 0 344342.4178 0 0 0 494857.5818 0 0 0 210802.1688 0 529355.4256 125709.6526 0 0 0 0 672950.6815 243248.3032 189465.0386 1836294.106 220380.7311 142518.5026 350828.2059 409020.713 276137.3753 290039.7964 0 0 0 0 0 0 127519.7599 132301.787 209242.7232 178855.0187 262559.0593 1038717.625 699176.0269 0 237964.0749 1142163.736 1079689.41 478510.9805 869589.1821 280981.867 329335.4823 319179.706 2061066.695 435892.3029 598468.5172 411521.6964 352520.2621 251962.8671 384093.9919 318302.4484 390598.5654 404032.2433 465886.4527 458906.7144 297016.3417 1045047.462 527255.7677 354632.3919 377934.5233 3801195.992 402170.5032 408970.1435 429409.5715 420517.8564 391484.957 0 527170.385 513492.4729 0 0 0 0 0 0 199844.8659 177236.6768 253838.092 1658326.214 516674.1758 408249.2262 1344667.483 676200.2995 477319.0446 0 0 289311.3042 421267.7233 140823.1316 0 242007.5977 393751.2067 235902.7411 1009053.437 395629.0308 315075.8617 280356.6213 308283.214 513173.5058 494011.5805 0 500060.8129 669249.5085 1217593.813 0 450466.1612 275077.6012 690260.2277 428206.9428 521271.495 494581.627 726071.6512 320793.7851 612986.0439 470579.1789 479754.7346 463842.1554 0 0 0 0 0 0 266346.7675 280005.3707 316041.6933 304470.2713 0 321062.7921 805185.8345 280783.5635 0 0 0 421591.3626 750172.5745 0 0 0 0 1909575.942 1259760.612 296623.3872 347429.3581 0 0 0 0 587400.4951 0 0 419813.2036 0 0 446792.3049 345496.5599 311380.9924 344584.3549 351482.0079 314567.688 366076.518 410597.4995 0 0 0 0 C09970;C15030 Tephrowatsin A;36-Dimethoxyestra-135(10)68-pentaene-17beta-carboxylic acid methyl ester 2M+H;2M+H Multiple NA;NA 709.3761 34.6 4;4 709.4724_26.9 0 0 0 0 0 0 1015268.992 576341.2977 580922.6282 1011081.589 692533.6247 2101294.52 935627.0714 0 1626069.178 637729.4522 454972.3422 673140.7999 699572.3337 1458091.744 748782.1981 825506.9342 0 898873.0538 0 0 779298.9557 1053744.669 3412273.26 0 2230226.375 671883.8769 0 615212.993 1062341.161 0 918317.267 1016355.318 739543.7992 920583.7319 702462.0316 1408089.991 344060.018 750218.5321 0 0 0 0 0 0 2534870.736 0 0 0 964159.1413 1076194.403 0 802532.4023 935483.524 500984.8199 653517.5006 1207765.473 1148942.685 931806.7336 1108834.426 899088.0418 634487.1812 783623.7127 668366.6564 1093687.333 1060302.746 858154.8758 0 0 828799.6939 913110.0593 1399527.945 2325923.733 849265.0216 3697645.508 620934.3869 1038677.472 876602.9902 722080.1561 654356.3555 586377.8578 764402.5797 584531.0936 612502.5971 985108.4774 895278.4629 1980242.95 0 0 0 0 0 0 0 0 0 0 721940.0756 669496.5897 1247313.883 594193.0429 874583.0542 1108795.915 1179219.077 975268.6148 1486072.828 1077723.864 536677.9942 827582.7691 869141.5819 1130442.535 1046444.387 1056984.733 555229.4737 1010579.069 0 0 3627472.648 755644.3616 823853.5975 943537.6404 1021801.846 2474302.627 989197.2628 671584.6769 790856.288 982245.7301 1507079.539 900944.1182 707934.68 954740.7123 721505.8641 745985.9211 768163.7236 783410.0446 0 0 0 0 0 0 0 0 0 0 1141604.636 1246420.396 1456523.797 1665753.208 729780.9163 599091.2579 0 0 1110223.009 707101.8552 819483.0144 536684.2102 0 0 0 1295415.247 1034847.492 0 0 850749.5782 546453.5578 1376229.944 468414.1462 2891101.262 333129.3079 626954.2794 701106.9448 1917646.551 628566.387 541767.7963 2753512.713 1032260.409 697951.2778 447083.7104 312073.677 0 0 0 0 0 0 C09042 Aspidospermine 2M+H Unique InChIKey=ARQOGCYMPUOVHK-FODZYLKCNA-N 709.4724 26.9 4 709.4993_22.8 0 0 0 0 0 0 0 0 1537354.173 0 0 0 1231658.81 0 0 800512.1119 1217830.094 1945619.626 3416232.856 0 1279280.915 0 0 2477193.39 0 0 3019922.914 2367035.688 0 0 4723845.247 0 0 1939387.581 0 0 132438.0169 0 0 0 106012.2424 0 0 0 0 0 0 0 0 0 0 0 0 0 2082665.781 312959.8308 0 1469573.992 771462.8621 0 1136897.319 0 886324.2875 0 2282471.645 3479932.406 1120062.62 0 0 0 1948013.155 2921972.81 0 0 483696.3805 1140671.653 1406091.13 995884.7161 0 0 3152143.856 851296.9086 947672.7443 1429769.931 2992389.291 2452937.816 2137884.446 0 1756597.542 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1712991.343 0 0 1345859.184 2243436.623 1838983.859 2117884.215 0 2717362.808 1389377.154 1020689.68 2984216.439 2204243.067 1176699.191 3496015.356 1835630.271 2781972.134 0 0 0 1810691.95 1806518.885 3367382.687 1375321.562 1703471.257 0 0 2314629.155 678157.7953 2654355.597 3881524.536 2645327.398 1607857.68 0 0 0 1476162.672 0 0 0 0 0 227879.5555 227830.3879 227886.7072 0 225957.0112 402311.3456 611904.7968 557792.3158 406138.9128 844782.4361 365191.0243 10883945.78 0 824729.7245 576832.1739 511725.092 980318.6847 0 806650.1552 0 446845.254 616059.1947 316463.0263 0 746587.1375 615188.3016 984326.4736 635411.0439 805148.4859 577664.6268 1044066.058 702625.3617 888566.8508 823202.935 684073.783 528024.6137 1003391.541 544883.395 475494.6157 552173.0796 0 0 338120.0335 228162.6718 229128.5925 226929.0108 - - - - - 709.4993 22.8 4 709.6584_23.8 0 0 0 0 0 0 37592.37818 121797.0555 1300539.031 207962.7005 361183.2727 272180.0184 101105.6356 653840.4688 467002.268 987918.0732 317537.3897 388745.7693 396195.6384 283987.8544 158363.5905 240538.9721 0 383383.7795 0 0 133967.3118 563474.6454 115828.8011 0 527752.4665 312334.3624 0 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0 0 0 0 0 0 220327.8646 0 0 0 0 0 0 0 0 0 0 0 0 0 209469.0082 0 180701.8531 0 0 0 0 0 0 0 486318.7839 0 766417.4488 0 177235.47 0 0 1422203.006 0 0 0 0 1208250.911 213625.3456 0 0 284192.6844 0 0 0 0 0 0 0 0 93315.62193 0 197190.0617 0 0 0 0 0 0 0 0 0 0 0 0 0 230628.2888 0 0 0 0 0 0 0 0 0 0 0 878281.2378 0 0 0 0 0 0 0 0 226015.5342 785040.9648 0 0 0 0 600038.0098 0 0 0 0 0 0 0 0 0 0 - - - - - 710.9181 23.7 4 710.9913_26.6 0 0 1825182.998 0 0 0 911895.5482 3005279.157 2149669.631 1605702.626 1557818.314 1531201.604 3460274.266 1970590.257 2509220.604 1849252.841 1614931.114 2407019.38 2690037.276 2364042.546 1783465.496 1518889.584 0 2678274.625 0 0 1980503.043 4553975.382 1231299.626 23487850.36 3235597.248 1839534.443 0 2185600.715 2329696.806 17922076.7 2404739.574 1528145.007 2559294.516 622777.7993 2047823.895 1233690.22 1358298.442 1515100.156 0 553645.7052 463281.8375 274400.4668 0 0 0 0 0 0 7545132.393 2042416.935 0 4370095.24 5008161.996 3046392.435 6645352.469 0 6853389.593 1064455.621 3027923.43 4816005.599 3331832.483 0 3495523.268 0 7135229.355 0 0 0 2870950.766 4180906.438 2114116.225 0 3334933.955 1446555.486 5124703.96 5355963.201 8613841.638 2609396.267 4688544.272 3107202.112 0 0 1421859.737 763191.8676 1523051.025 2162101.526 0 0 0 0 0 0 0 0 0 0 1614110.123 3163218.935 0 0 5792517.335 5698333.681 5319643.615 3118589.802 4140799.195 9665777.902 3287274.103 3111139.249 3015332.345 14245176.08 10140294.07 3794280.654 1568298.936 3267269.634 0 0 1386996.621 2588567.847 3128137.338 0 1932246.675 734158.1658 4078548.572 2965382.504 3420168.811 3025939.272 6944170.606 4887581.185 0 0 935701.8154 2249421.771 6665678.907 2912869.431 0 0 0 0 0 0 0 0 0 0 2577614.82 1334175.832 1643983.344 1420120.63 2302085.926 920110.9793 16752925.04 22449841.42 2510301.298 3415919.194 1954732.398 1476217.972 0 1059759.823 2642508.831 2530232.886 2173743.223 0 0 2457727.653 1818490.839 3489098.592 2203232.268 1987896.106 1530597.731 2448460.688 2160194.038 4024925.834 1487463.464 2459480.386 1918397.566 3078597.351 2000062.05 1568624.766 897034.4815 0 0 0 0 0 0 - - - - - 710.9913 26.6 4 711.057_40.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287538.3131 0 0 0 0 0 528867.9543 380753.7998 0 0 0 0 2402559.936 0 324358.483 0 182280.7866 0 0 0 85030.06302 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297232.9176 314983.3605 0 188429.6243 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267242.0416 0 0 337337.5782 0 0 0 0 0 0 0 0 0 202520.8612 340938.267 0 0 0 297916.3491 0 0 0 0 0 0 0 0 0 0 0 598693.3899 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230302.6247 0 0 0 0 0 0 0 0 0 176929.6224 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 711.057 40.1 4 711.0675_52.3 3308095.255 1717428.371 8105651.505 8655421.468 1714369.075 888600.7434 7222772.784 3287812.035 2450985.377 1667204.45 2177466.771 2488345.409 2622322.154 3945241.205 3378558.856 1155457.174 2814425.866 6008932.915 3674556.283 4506735.449 2431059.543 1595867.258 3632378.23 2495194.276 1025947.497 1138531.594 4456700.528 2542259.288 2176150.367 2008608.932 2484036.996 2210634.825 2238667.878 2651501.083 2776710.262 2515425.215 2797916.878 1926884.81 3550455.707 3779391.702 1513974.421 1257765.993 993760.0677 2289080.799 1644073.858 1128153.405 2255137.284 3403901.707 614686.8204 0 3154365.58 716306.5229 7964064.282 6853395.506 4583751.439 6455168.592 3987163.086 6154259.537 5235827.43 5728047.866 7375402.836 3325884.09 1323863.69 3301132.138 3863391.574 6222936.249 5202457.633 2384224.368 3206983.689 1741550.828 3980863.8 1612611.529 6091629.599 6033845.84 2658450.051 199371.5303 1843550.324 4618031.564 2290566.341 2268058.512 1871404.728 1946714.798 2963567.415 246415.8382 2716394.079 2089196.83 2469412.353 1489656.321 2221004.232 647438.5568 3312836.765 2170612.438 374522.0936 406865.8121 258200.5994 127037.479 0 1019097.413 2362994.099 1623390.098 8008129.22 8941919.664 1967005.596 3926953.556 2514349.877 3061971.706 4050840.002 1122561.005 2071916.399 1231973.691 2562867.371 6276236.318 991180.3701 2830887.17 5253493.213 1712965.176 3526483.408 3366687.632 2388160.45 4050027.598 8728240.069 10064410.45 2625341.526 2549868.907 3100095.632 1546369.905 3459597.82 915194.7835 147522.1627 1815285.537 1150560.651 2323897.932 825039.8306 3960760.218 734139.3824 2801716.621 1963051.374 2674958.057 495337.6284 1233502.266 1971790.809 1695592.038 2560682.925 1342169.044 1455668.944 1501078.397 2767916.64 1269532.651 5295619.933 5444115.346 1807319.048 7335999.274 3798363.353 4730089.52 1779682.533 1755157.306 2426665.481 1826286.632 4279505.659 3216775.009 1041444.71 528265.1217 808128.1792 1680962.259 2808029.681 2180045.694 2741591.161 5900039.937 5474929.723 2514277.562 1535404.602 2674006.405 9512654.797 2560760.515 1815828.635 1716802.089 2134849.493 4291208.661 0 1993313.617 1920729.193 1996160.514 1778974.22 1899556.177 1734999.559 1671191.295 1747481.27 8188379.021 3637681.451 619917.4013 2971268.988 C11745 Succinyl sulfathiazole 2M+H Unique NA 711.0675 52.3 4 711.1599_24 0 0 0 0 0 0 573711.7628 0 0 208088.4346 865184.8979 205344.476 0 398266.6781 277359.0906 1008186.184 2248993.35 457189.7333 555227.25 0 0 297328.7343 0 0 0 0 85171.74852 0 15507.76954 0 274094.6351 118520.7591 0 531544.0156 385785.7202 0 1116492.026 0 233451.3093 675961.2922 0 235700.7334 0 204426.9075 0 0 0 0 286692.7707 0 0 0 0 0 1019736.387 0 0 0 0 3717571.604 349932.9274 485322.1681 365690.7177 443969.1668 253048.549 711745.6573 285802.2137 273837.225 538718.7068 0 564849.6074 363250.7724 0 0 522195.9425 330132.5376 477343.951 660653.6483 1644503.233 0 320812.7596 285460.1046 558552.4637 236954.4921 358972.5266 549151.1507 479574.7358 338810.1633 409147.0081 0 330281.975 573627.5937 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1799007.668 0 427539.2813 331635.6942 754059.5148 0 739345.742 0 332759.9336 695667.882 0 635026.1123 253698.3808 0 0 0 236722.8638 0 997324.9596 1468949.729 764184.5781 64900.78549 1918082.525 297763.4235 1197863.781 0 1371103.042 922381.196 0 0 1039307.064 217203.7139 451026.4324 1016345.553 0 0 0 0 0 0 0 0 0 0 0 0 1420608.489 0 213823.7925 1172995.242 0 0 0 0 0 0 0 0 177189.2963 0 0 0 0 0 1832655.09 1483245.255 0 725442.5891 593537.0743 447690.4359 533190.8367 722993.2409 0 1330982.665 1247634.57 806269.4788 0 419247.7429 0 0 0 0 0 0 0 - - - - - 711.1599 24 4 711.2494_23.5 0 0 0 0 0 0 0 198442.7999 0 0 0 0 171950.5293 689137.6983 0 0 433817.6111 0 0 321913.2941 401336.9737 0 0 1197273.256 0 0 0 0 0 0 291750.7819 0 0 0 0 0 0 0 0 0 120671.2952 0 0 0 0 0 0 0 0 0 0 0 0 0 0 432856.4092 0 0 692746.9867 417036.1243 1785884.68 244123.4898 1197972.797 0 117158.7584 0 296599.4788 0 0 0 1197959.019 0 0 0 0 648602.6155 220950.4712 0 210303.2585 0 78826.40717 0 0 127647.6223 1943354.599 304029.9476 211802.4314 0 287674.1557 0 0 605373.5828 0 0 0 0 0 0 0 0 0 0 415195.5056 188877.5427 0 596420.9598 1399716.659 0 1847978.299 0 138201.0293 819475.7852 0 0 2933772.751 268459.0862 0 0 855402.0067 333080.1019 0 0 0 0 0 0 0 0 0 0 0 114850.3639 0 478465.9564 0 494497.1941 0 0 431888.9291 0 0 0 0 0 0 0 0 0 0 0 349945.2539 87980.39371 575334.2565 825489.5832 329218.874 519842.9031 0 0 206015.1242 244068.537 227033.6212 468418.5642 0 0 345698.0399 0 422649.0964 0 0 0 527745.218 1623631.671 0 488283.9459 1162314.418 0 0 0 0 587693.2775 464344.8831 360190.5667 596443.0554 0 0 0 2959040.062 0 0 0 0 C17159;C17303 Halistanol sulfate;AL-321;5-(4-(2-Methyl-2-phenylpropoxy)benzyl)thiazolidine-24-dione M+Na;2M+H Multiple NA;NA 711.2494 23.5 4;4 711.3278_23.9 0 0 0 0 0 0 191314.5211 170112.5976 642498.3457 428093.2206 744459.1352 135237.0626 364733.7527 616220.7187 575122.7497 672943.8642 283322.0796 251434.6103 576160.9647 268749.6221 182398.9777 483285.4142 0 335347.2821 0 0 108316.2539 896959.6648 1151486.12 0 434540.7287 366152.7609 0 223551.1386 399911.2324 0 249937.5448 1181807.168 754856.3172 101438.2439 164357.9801 1024255.46 341885.1099 279103.2925 0 0 0 0 0 0 0 0 0 0 306592.8906 389463.4707 0 0 547698.482 507933.6323 426349.4449 532201.7731 591199.1851 0 324920.7005 532396.9449 218017.5188 692866.9872 295084.0548 0 516957.2691 311005.9195 0 0 120871.9974 0 376835.4529 449720.981 173980.186 176061.5239 340837.5655 434549.2497 951365.2678 530868.5318 468272.1088 695237.1941 350255.0641 160013.742 237695.0504 233118.329 368813.4136 509919.6064 0 0 0 0 0 0 0 0 0 0 193073.0975 211133.6904 160438.9555 0 1767038.862 553729.6791 795548.7961 145603.6535 703546.5112 394993.571 673105.4978 610012.3858 677654.7464 473432.8863 0 860675.8443 210309.7563 578138.9841 0 0 39475.69967 1122366.759 410942.5307 280280.0932 375658.7466 724503.132 460531.0323 700773.5898 0 174957.0808 617068.3138 270606.8106 558781.0233 497758.7966 0 29965.06283 263900.0012 699198.239 0 0 0 0 0 0 0 0 0 0 186414.9734 226116.2068 715835.8071 292489.4804 452726.825 100691.1243 0 0 442394.5676 554848.3489 469434.8418 198987.4407 0 245923.3011 464329.1894 332664.8071 296288.0163 0 0 786269.3708 284800.1952 602711.9271 502609.3834 746044.836 446201.994 0 687586.0057 1279995.918 376603.7278 259148.7064 192993.5611 822989.7914 631160.0083 138427.5479 466341.9669 0 0 0 0 0 0 C15759 Hedamycin M+H-2H2O Unique NA 711.3278 23.9 4 711.5063_25.8 0 0 0 0 0 0 4869202.595 4011754.801 6715814.071 4321466.247 8290364.915 6824933.34 11979184.83 6790342.846 8160142.766 6927866.233 5521021.345 6432596.376 9087322.318 6030892.347 4821800.511 5477484.857 0 7800315.368 0 0 4521798.584 12066314.66 3151208.489 0 10604588.33 4707690.567 0 5180854.612 6553511.423 0 7019845.048 4272662.811 4183231.301 7963900.774 5933384.969 3773777.868 4438278.511 8915749.433 0 0 0 0 0 0 0 13133436.6 0 0 8891048.506 4825380.208 0 4388197.587 6790466.535 5283530.183 4692544.959 4909366.153 6461257.817 3402635.147 4841155.068 11574884.65 6201186.332 4491227.613 6410246.492 2976371.568 11413491.06 5916376.1 0 0 4194954.039 6235535.747 6885743.498 4632620.989 6191498.23 5904916.174 7051494.533 5040005.978 8763950.052 6381486.22 7816610.902 6130002.088 9861479.454 4078185.917 5287889.526 4250998.061 4726629.056 6078507.192 0 0 0 0 0 0 0 1499101.013 0 0 5453386.526 7027448.654 3162849.893 6583587.766 7090899.732 14850846.16 13308657.43 7614070.274 5628549.982 5728359.11 6992637.57 7355252.612 7822327.309 5681182.86 5797863.236 7809061.61 6917126.992 6209713.732 0 0 5214602.695 5639539.032 5771334.633 5184665.486 5253759.262 6669995.447 7303875.324 5261648.167 4878030.732 5568455.013 9849970.118 9418453.895 4573921.137 10484217.48 4721063.075 5473895.319 6087873.696 7018390.827 0 0 0 0 0 0 2810837.553 0 0 0 7828204.798 4479864.788 4654920.063 3934803.202 6756820.116 3566472.385 3746584.682 0 11717114.41 4174198.042 5894213.432 4703464.855 0 6441242.03 9201397.681 7231397.058 7977708.386 0 0 6749966.379 5621689.84 10475663.59 5480246.867 6481492.298 5869823.282 7986228.015 5296110.264 15089637.6 6720588.553 7071614.865 7076529.328 10287722.32 5623891.827 4687854.647 2968855.969 0 0 0 0 0 0 C16278 Rg-Keto III M+2ACN+H Unique NA 711.5063 25.8 4 711.5716_27.6 5083704.866 1290064.437 2665475.107 0 5669116.699 6928484.843 4591749.213 5353243.019 5319543.553 6045960.901 4366638.601 4402346.532 3426481.924 4369915.513 4945503.576 5184178.758 5360851.866 4824454.004 4788551.717 4491832.719 2873601.588 3855927.978 6590438.831 3246207.366 4790485.741 5140000.213 4997363.577 1941409.465 6216509.6 0 4525975.17 4799462.413 5294107.144 4432804.29 2576890.291 0 4835776.147 2257720.996 6144788.635 4565384.663 5030159.104 3715844.37 4285659.331 3902440.993 4959411.019 4879273.713 2746844.189 0 1093736.088 1254700.801 4335771.094 1854223.104 4371300.265 4599004.371 1892033.187 4195805.344 3631587.104 5756662.586 3087199.77 3614832.053 4686115.436 4258810.009 3335919.978 4657707.798 2436092.119 5581491.042 4746670.908 5995474.247 5539772.798 5489521.461 3803279.667 4919738.925 5770937.36 5392811.727 5338092.44 5026835.993 5347239.949 4571348.978 3246449.824 1003877.696 4284162.827 4544410.353 4656688.059 2250553.964 4967458.497 5843994.678 6154865.897 5501781.56 5573139.105 5764428.362 5852972.336 5208187.506 5442401.866 5075984.706 5444672.103 1583419.019 1460892.436 1814206.185 3578584.945 0 5459555.927 5835508.707 4889201.804 4333334.019 6176718.433 6845960.011 4717947.302 3455231.467 3195530.185 3575715.915 2636465.743 4660309.506 6002303.677 4302229.219 4208639.585 2367591.425 4810239.357 4273418.826 6892618.402 5266804.285 5905073.747 5811192.549 2672040.283 4038887.47 4991992.542 1847953.772 4955283.727 5089793.352 4336269.731 3268409.255 5210247.351 4766213.207 5434957.051 3791035.012 3978183.66 5074725.928 4884375.86 5572857.595 4430113.164 5759402.702 5246362.491 4762590.942 645867.411 0 1440120.163 1288033.688 0 3069096.297 4659979.316 4540925.606 4554869.545 4925930.641 4692782.624 4848891.97 5387178.69 7742075.185 2016932.081 0 3592845.28 5397105.143 4223917.03 4541294.916 4073631.254 3225638.364 2524723.443 4348436.152 4823110.022 4858770.627 4444240.829 4509748.347 4663086.112 3925325.224 4723991.747 4838035.709 3544489.987 4205583.745 4527455.811 4615793.98 5278771.891 4341547.987 1683573.471 3214052.722 5866327.939 4778908.754 5849762.501 4560458.273 5089763.005 0 4822271.983 2181859.949 3936748.356 - - - - - 711.5716 27.6 4 711.6614_23.9 0 0 0 0 0 0 0 0 231296.3749 232832.7808 199144.3729 0 322039.806 326224.8698 0 357411.2199 286911.761 308546.8251 363799.2478 0 308882.3547 200638.0205 0 280900.1992 0 0 410351.8001 396177.0437 0 0 501835.9466 228390.417 0 0 281267.1276 0 504430.3797 0 0 221623.8869 260253.3986 0 0 229746.1449 0 0 0 0 0 0 0 0 0 0 878456.5296 248480.3609 0 256386.895 336742.9527 179208.2897 368330.0141 330465.951 219708.9358 307162.8204 0 0 187273.3502 185246.1415 426579.9266 99058.73672 644550.9791 364366.6072 0 0 0 170696.8327 383000.7526 0 0 188730.2595 343261.3299 175336.1406 427676.5038 0 237915.9749 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 692058.5923 594954.4868 352624.0692 1035448.112 199752.3907 0 448671.041 146064.4643 419510.7416 286415.4157 574046.2745 271178.8422 310152.9346 599432.5654 0 0 314875.7582 224427.0703 490120.3482 667939.902 0 972036.5435 307638.3001 0 150628.238 441609.429 446841.9666 0 244468.3918 0 0 0 731344.2718 0 0 0 0 0 0 0 0 0 0 0 125206.585 194327.517 269101.0079 0 172089.8752 0 0 0 530476.3314 158142.3625 0 268996.8872 0 286386.1435 343969.9039 372055.2726 144973.0319 0 0 315035.3829 0 781356.0021 222770.5382 123669.5198 0 246626.7987 213621.4518 369431.554 0 836451.9145 315717.693 225720.6264 480026.1659 169568.0984 0 0 0 0 1733960.1 0 0 - - - - - 711.6614 23.9 4 711.7452_23.6 0 0 0 0 0 0 0 201096.4706 143454.209 0 68719.28273 872134.5819 657532.2755 0 0 68761.98661 0 236015.0568 0 0 548131.8618 1008889.439 0 178591.1752 0 0 250092.7575 183873.6112 0 1614714.433 0 180435.7748 0 176174.0657 1519839.706 1449883.912 0 0 0 0 88636.65319 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95881.8601 0 0 0 0 637878.0179 0 612261.7818 223763.778 221867.1225 0 0 519922.6355 1424302.811 0 0 0 0 0 0 996434.5651 2502192.808 0 875208.5634 0 0 46914.47604 1502733.421 0 1649728.291 335709.5603 182194.3265 0 0 0 0 0 0 0 0 0 0 0 0 0 1347394.789 106292.0664 0 237798.1588 1744449.77 849018.2523 199301.0112 0 0 0 123156.4246 381766.025 550903.8209 0 463369.1206 0 0 199889.2233 0 0 0 121588.066 147271.8792 1076262.751 0 316662.4759 0 2528386.001 0 773389.2054 0 582998.5457 0 198040.113 294426.7742 767820.963 0 444165.9929 0 0 0 0 0 0 0 0 0 0 0 95057.0168 0 242693.5978 107150.0706 150128.1827 1101797.12 737477.8864 434785.5264 0 961951.3319 760129.8642 0 246519.7757 3294044.679 0 696231.7163 0 0 278434.2016 0 1238662.702 332895.4982 189667.6799 0 431516.6642 491246.9587 1591718.731 0 0 1085330.339 665935.2889 133414.6016 0 0 0 0 0 0 0 0 - - - - - 711.7452 23.6 4 711.8276_24 0 0 0 0 0 0 132301.8409 285116.4747 254002.1142 206796.8261 325511.182 187336.9282 422497.5519 1094138.123 469178.5673 568240.3709 522391.3336 263080.7831 768210.2116 412830.0915 427548.977 202131.6121 0 182460.1102 0 0 263157.935 383796.5789 143311.5655 0 1095302.622 236997.9957 0 235004.677 415389.6426 0 178235.2491 179766.3326 267558.7568 630469.0918 169594.6772 287783.8581 695864.6538 465914.7223 0 0 0 0 0 0 0 0 0 271853.0357 264530.6328 522167.3442 0 203613.3985 490337.0478 402862.6641 596047.3383 353739.3654 262286.5125 252790.2712 253116.2562 633174.0276 261166.904 285861.1266 391017.5151 265913.0269 521058.4506 448383.9652 0 0 184576.2406 322548.3264 494353.1097 246881.6805 238351.5897 338270.4261 500358.4971 180086.1839 997944.4669 472361.9289 310882.6054 566196.5605 304243.772 142630.6039 464288.3986 241502.838 381885.9412 402096.2816 0 0 0 0 0 0 0 0 0 0 211841.4496 494965.0367 273582.5524 243815.3695 390202.6119 736694.1524 687922.2122 373563.0434 380504.1786 322238.137 240552.9177 273341.3272 637755.6595 350351.2721 327933.6518 532927.489 401946.729 410360.9932 0 0 532594.7402 400208.2525 468500.5099 281691.7376 351621.7245 345456.2936 603855.7223 368540.121 259138.6056 309447.0554 369970.2077 527180.1817 517380.292 345502.8832 216929.4082 247285.7007 432716.4152 322540.6144 0 294034.3059 0 0 0 0 0 0 0 0 282278.4448 255160.068 426869.2524 344088.6962 240664.982 244810.5909 0 0 666145.233 372095.9969 346151.2475 150319.5122 0 336008.264 480335.3511 656171.0687 452171.1534 0 0 535729.9948 658875.9915 1120036.711 487093.8429 392688.1276 452181.1681 374600.1488 307820.6987 1068852.056 0 550330.4736 419753.5696 620517.3062 307938.4906 227416.9646 168566.0571 0 0 0 0 0 0 - - - - - 711.8276 24 4 712.0084_26.1 0 0 0 0 0 0 3647776.623 2789153.446 4534775.819 2736138.312 3302422.436 4492905.793 9072194.145 4808603.959 5197094.336 4365282.437 4734753.115 4367424.697 6447029.872 4227538.687 3621864.202 3563276.515 0 5320630.885 0 0 3729880.077 8454758.206 2095372.715 0 7142180.31 3624844.622 0 3697839.901 4393497.34 0 4759706.874 3338440.968 2966719.578 5068450.729 4431037.769 3020217.167 3253240.609 5734812.316 0 0 0 0 0 0 0 0 0 0 5467966.756 2722054.756 0 2975141.552 4885241.976 3790381.251 3838181.969 3425873.288 4989282.692 6960475.493 5612956.124 4721063.767 4567915.192 3012242.206 4250565.722 2240849.221 7914121.84 4893446.143 0 0 3590237.937 4987412.109 4560845.749 3025743.402 4164879.405 3483839.502 5461496.642 3772419.941 6860867.667 4904328.523 4466280.866 4884133.238 4121279.352 2732014.425 3927539.743 2776754.153 3781505.159 5207578.705 0 0 0 0 0 0 0 0 0 0 3469468.574 3850196.442 2356583.862 1848496.925 4258955.52 8262156.664 9602855.386 4973445.181 4049504.437 2930530.578 5193037.05 5239634.015 6695218.819 3885195.614 3787804.508 6363396.413 5264274.428 3036484.947 0 0 3942130.924 3995309.95 4482202.918 4060735.097 3505345.244 4477952.073 5179799.174 3574649.493 3371535.494 3493465.269 7074834.092 7278906.26 3136493.401 7641829.311 3219515.926 3669321.507 4546183.238 4626970.036 0 0 0 0 0 0 0 0 0 0 5375913.851 2985813.728 2955204.871 6644148.336 4475784.679 2977976.573 0 0 5908493.08 3272276.725 4305544.85 3673429.945 0 4361357.873 5964728.303 4857855.261 5499792.952 0 0 5089647.442 4066173.809 6983796.523 3856671.13 4667162.047 4576385 5848148.547 3754935.432 9206860.509 4350513.247 4856139.146 4339142.031 6735667.83 3901297.451 3452701.295 2170273.246 0 0 0 0 0 0 - - - - - 712.0084 26.1 4 712.1576_23.9 0 0 0 0 0 0 309744.8337 476896.4177 782440.7423 220304.0636 371083.6335 1067442.701 608109.8485 696645.8803 575986.949 575516.4147 192145.4006 155010.8424 763311.1513 208032.9637 587243.4411 1198996.581 0 216941.7652 0 0 269047.1358 567954.1732 120064.4443 0 1160730.66 327207.9248 0 114607.3016 194273.7917 0 764688.4748 565616.1511 470444.5901 471280.477 497892.9105 99238.76185 542533.3106 207557.1557 0 0 0 0 0 0 0 0 0 0 218526.3797 203681.7565 0 282591.2738 1272996.163 497903.794 396633.4699 710405.4576 424588.7366 128669.4353 647154.7504 694945.368 505758.7489 306107.6885 234835.8582 745579.016 1075227.839 464590.261 0 0 208594.8884 616309.8959 365195.103 481942.5498 443458.4943 217037.678 551017.8544 456365.8749 787202.4796 432539.8345 487960.1902 755015.4089 306674.7048 287372.6824 564237.3211 275956.2745 922086.6887 328997.66 0 0 0 0 0 0 0 0 0 0 339927.0912 392651.714 131664.3555 202770.3885 303812.0579 978406.074 985067.9494 600053.7949 284562.4489 421697.832 541256.7009 734781.3779 461495.2481 320193.6919 920646.7514 937441.9852 586485.3609 234973.7717 0 0 365814.9601 163529.2494 343696.0642 603465.583 176550.9183 331766.2856 796792.808 448222.6642 238591.8677 252214.7486 558925.0533 717401.0038 411711.7427 493120.7068 667120.2603 337872.2121 961856.8353 994509.5696 0 0 0 0 0 0 0 0 0 0 239394.7364 809430.672 104213.1506 227793.699 444621.167 346208.1935 0 0 470365.6884 336345.4062 405589.9362 242937.9295 0 1295076.789 643293.3433 0 606658.1169 0 0 576133.9371 153133.6342 471005.4463 164945.3365 316764.5093 787478.1189 1130862.968 431485.487 693964.4275 375634.4104 832443.2542 302717.7124 627901.3963 760279.4098 365653.5873 165629.5563 0 0 0 0 0 0 - - - - - 712.1576 23.9 4 712.2412_24.3 0 0 0 0 0 0 0 0 0 589811.9002 0 0 0 0 0 0 0 0 0 0 0 0 0 1086021.345 0 0 0 1254422.961 0 1395224.834 0 475271.5657 0 1445294.442 0 1463972.341 0 0 0 0 0 235916.4936 0 868722.0326 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2867219.452 0 0 0 1469908.307 0 0 0 0 0 707132.5519 0 0 0 424052.5988 1210298.382 246691.1428 0 0 3049839.515 0 771261.1573 1034817.212 0 0 0 3117701.526 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 439466.6927 2048605.605 0 0 1391598.208 0 0 1947394.919 3477682.13 985794.987 329225.1406 2049394.146 387854.0336 615477.2853 2910217.387 0 0 717971.7705 477958.1526 0 1056535.589 443063.7428 203796.1753 0 206177.2126 0 1792398.048 0 0 0 0 0 445294.7795 697531.1741 3611084.25 0 0 0 0 0 0 0 0 0 0 1676113.899 2168151.949 0 949242.8393 689076.015 336957.1225 1515633.134 2167569.287 0 0 672315.7837 527788.5174 0 1219038.694 3825910.852 1660310.943 0 0 0 0 1772032.674 1157992.808 0 0 0 1582395.974 0 995949.307 0 0 1019554.029 0 0 0 0 0 0 0 0 0 0 C06785 Dexylosylpradimicin C M+NH4 Unique NA 712.2412 24.3 4 712.3232_25.6 0 0 0 0 0 0 0 0 54725.37199 305343.6621 0 385325.0135 1191442.679 479156.559 1847599.814 0 0 454847.4907 253194.2624 0 0 0 0 0 0 0 0 382666.9293 0 0 647145.4694 0 0 0 0 0 570353.7631 0 966163.3386 2191045.745 1996094.71 831734.2776 467402.1621 0 0 0 0 0 0 0 0 0 0 0 482982.3678 0 0 0 631145.7323 0 624196.4872 0 188158.8442 0 1947463.737 1635086.703 0 280651.4765 1711961.226 0 2279838.016 832699.4302 0 0 1249109.152 270897.7012 696308.648 739515.8542 337817.2 125374.8981 29679.66093 1533309.771 535349.0808 244410.5758 195321.6595 2664585.643 1498101.652 0 259086.2592 586679.8521 577574.3697 0 0 0 0 0 0 0 0 0 0 0 132828.9387 0 1126432.328 117573.8338 695027.2632 1120780.671 312488.2754 724213.5077 1305538.956 0 613687.9758 0 353952.5606 0 263911.5561 396316.3903 238238.6932 272993.9842 0 0 0 911024.6174 698004.1089 322421.949 369655.6894 98277.33472 1747574.645 549980.287 0 465856.0392 271190.9612 3280323.235 466973.2579 1336010.702 506304.075 333952.7732 781774.3085 862208.3691 0 0 0 0 0 0 0 0 0 0 0 247122.7492 463741.3052 0 0 267342.4014 0 0 156987.5346 317002.8615 192307.225 0 2297770.29 2377924.983 4654602.852 575826.8277 1118071.514 0 0 201211.6555 1533619.578 554622.2282 449657.693 627469.6769 499252.3867 552307.0356 0 278060.4947 171715.2512 578764.235 422807.154 527395.5902 0 248823.96 0 0 0 0 0 0 0 C08704 Pseudoaconitine M+Na Unique NA 712.3232 25.6 4 712.3437_51.2 4218453.468 5081248.972 8375122.308 5398633.746 1355773.294 1499568.919 201869.399 458787.647 2114763.061 1184990.658 2223806.569 2014736.288 268438.6709 883223.6327 1697491.361 796823.866 1012889.839 1155896.368 2222388.939 292064.1857 667539.1296 807985.5602 1245654.652 2745300.697 534516.6067 2156858.675 1649988.866 3484465.149 184767.7241 7036034.176 642543.1189 782868.7377 57583.14567 620482.3312 1695341.35 2405180.765 2249596.856 689678.6458 105231.1841 411023.0698 146191.4514 2612541.811 1160770.278 1597446.718 1747081.971 2677246.462 3555776.772 2449722.916 4759948.497 8722289.299 2613110.327 6340702.846 1903792.387 0 2612302.933 687262.9007 0 3141934.983 0 2768120.633 1722595.72 2579323.442 4094663.059 0 0 0 0 1961059.31 0 1934306.263 1844276.1 3119635.863 0 1941659.905 2134326.964 2445175.086 901948.1382 2827544.34 0 2176320.833 2117216.7 98219.94463 0 1418196.922 3608678.984 4962594.404 1995191.372 2012643.841 1477281.395 0 1435146.027 1198654.061 0 0 3917573.77 2222755.826 3634193.279 5012412.33 12632475.84 1847256.398 261611.3726 483573.538 942464.3749 0 2672841.304 1020605.534 1046899.894 0 1233020.183 0 2786823.591 271945.4102 946093.8978 1209281.906 3320264.38 603606.127 2793035.837 1474262.674 1296083.481 2149887.068 0 960720.3514 1568939.191 427726.4802 1841567.102 1337133.76 2403214.298 3320504.153 2648443.726 1663799.804 3592235.534 644653.7115 1717976.533 0 0 627980.656 1595237.592 1492441.719 2575109.103 3960107.814 2848249.936 316043.4403 3090292.119 1619617.958 2579338.208 10455648.36 2464330.584 2287526.066 0 0 0 2116488.56 1167108.931 0 1067877.376 970108.4586 0 0 3884193.76 448961.0272 2410211.301 3008635.671 0 0 0 1071822.345 0 0 1964164.458 2833789.431 0 0 866801.2863 775323.1905 1852812.659 0 1344456.444 0 2516468.275 4190597.711 514164.1042 0 3832419.845 1067145.936 2255078.246 0 0 2399891.002 2401634.607 5554815.099 494219.005 C08089 Indinavir sulfate M+H Unique NA 712.3437 51.2 3 712.493_26.7 0 0 0 0 0 0 4719569.436 6705514.39 8675251.078 6300049.661 8169891.08 8865872.081 11847058.9 7918132.289 8276556.31 7297554.807 7032027.575 7391498.4 10483907.58 7191024.09 6882318.293 8193245.841 2527057.359 10113795.99 0 0 7361096.755 13660494.17 5936891.711 44144972.85 11753542.8 7123148.185 3856108.451 7875957.729 9259587.843 38641228.79 8060283.131 6846296.413 5503023.919 8343158.166 7778872.195 7025385.248 6992182.275 7266074.004 0 0 0 0 0 0 0 0 0 0 19410960.42 6086316.081 0 6891673.557 14727389.11 6278541.414 7982895.13 6304373.004 11642905.91 1376015.763 5834497.834 17122973.17 9917564.406 8360729.519 12256219.43 1197741.603 33725418.59 10994478.93 0 0 8132487.294 14782393.52 13820182.05 6170525.121 12383458.77 4562852.263 11344077.46 9922643.733 18851973.1 9212418.129 15310638.41 8486917.58 8438077.299 5259637.291 7609093.085 4345975.558 8547158.626 13729576.79 0 0 0 0 0 0 0 0 0 0 4647554.342 12398723.36 4339785.861 563190.291 14491297.95 25556789.41 29150466.13 9908825.868 8866056.115 4265854.266 10366999.02 12648234.18 15244175.78 11180639.48 8145354.337 17862622.65 14995438.36 12330369.15 0 0 6724785.099 10412872.06 7813709.79 8523424.767 3791368.879 8886634.824 13779949.27 7734646.298 6604071.958 6814713.43 17106142.2 20560833.38 4068877.646 2779463.173 4810564.917 7110628.961 9667500.37 10782336.5 0 0 0 0 0 0 0 0 0 0 8951080.127 6284454.603 5162126.585 5529606.175 9104619.955 4954716.778 38096992.84 41874190.23 10971948.12 5686396.686 8570083.881 6847722.432 0 5684646.872 10253663.54 8969389.011 11482650.9 0 0 8768718.356 7456938.895 14204693.76 7661988.035 8802226.534 8368836.773 10879832.13 7286994.104 15890976.46 9638968.682 8761973.393 8480294.85 9932689.975 7052125.852 6159361.093 3900293.272 0 0 0 0 0 1638219.413 - - - - - 712.493 26.7 4 712.5071_26.2 0 0 0 0 0 0 880533.3457 614549.9406 0 1388399.445 0 590694.384 0 787892.4567 0 742054.0626 608229.6103 0 872911.6343 0 0 0 0 892588.7332 0 0 892752.5993 1114956.388 417737.6629 0 836775.6646 0 0 430013.431 0 0 0 0 0 0 604643.9093 0 0 1274127.622 0 0 0 0 0 0 7940604.576 0 0 0 0 0 0 0 0 1079811.262 571936.0818 1012827.055 0 0 0 0 1514556.911 0 0 0 0 736899.691 0 0 0 0 0 431586.8007 0 0 1672649.176 0 1367905.756 801631.1512 0 768684.4609 0 218626.8317 1359298.353 151746.7525 0 0 0 0 0 0 0 0 0 0 0 0 553264.9547 0 0 0 0 3270547.358 3900341.672 2198919.619 0 0 854775.3527 1216517.672 913583.8126 0 0 0 1352897.279 0 0 0 0 0 744268.2387 0 0 3877031.94 606611.2234 0 0 339059.6024 0 3788315.346 0 2640102.647 0 0 965770.9266 1016055.827 0 0 0 0 0 0 0 0 0 0 1055484.568 0 379624.4449 0 0 0 0 0 0 0 0 0 0 1344749.291 0 0 0 0 0 551320.9487 0 0 0 0 0 0 0 4116232.369 0 1834879.96 2280993.973 2581125.066 685472.0488 1091987.143 0 0 0 0 0 0 0 C08572 Uvaricin M+ACN+Na Unique NA 712.5071 26.2 4 712.5761_27.7 2350603.861 1942428.511 0 0 2515012.4 2342862.333 1892698.924 2236272.056 2094101.385 2324151.644 2055599.702 1488496.669 1426736.724 1708491.944 1999479.291 2162448.073 2155739.245 1895247.806 2481700.449 1931422.432 990011.3717 1204346.387 2662092.041 1188923.564 2052095.516 2135677.529 2016052.689 1449281.584 2523313.834 0 1847598.193 1833914.671 2141250.354 2270654.92 884557.7449 0 1990654.221 942230.9303 2294160.59 942980.2776 2216301.336 1911818.29 1850933.663 1538423.469 2144960.821 2204721.751 2057298.687 3417488.167 1978995.621 730739.6036 4096066.615 3790793.417 1938430.298 2093053.529 873951.2645 1840687.053 1496147.054 1748523.331 2130781.818 2856207.55 2007519.506 1674770.444 2288956.283 2807935.68 1046212.183 2109948.914 1852787.884 2431860.357 2211889.123 2395338.201 1316173.971 2057161.249 2535774.37 2404204.033 2270277.354 2165880.771 2976357.957 1755284.195 1375335.637 429339.9292 1801021.57 1700060.047 1623124.339 691103.5239 2164991.449 1671461.648 2696760.649 2126712.558 2117316.016 2410330.12 2325870.779 2102777.549 2425189.146 2302879.287 0 1087032.2 2924492.044 439120.2695 0 0 2843470.005 3117498.714 2215017.041 1914537.186 2189987.664 2624585.996 2039111.456 969494.6364 948716.8946 1553312.269 359105.1644 2424623.228 2192234.762 2087178.171 1918743.122 685140.5281 2249686.321 1816758.567 3187318.488 2310454.039 3190026.879 3191535.751 811454.1211 1183151.692 2586556.421 432670.3616 2438197.212 2034535.627 1176424.852 1467835.854 2816074.399 2516632.748 1700736.001 1888114.164 1745494.37 2282770.954 2360151.881 2769757.553 2112731.728 3246739.822 2816558.347 2578207.046 0 0 815357.7352 1704831.789 1183216.543 0 2441523.734 2391492.758 1505368.467 2527865.264 2259518.407 2482238.887 1860901.825 2875841.845 0 0 1326516.034 2720698.056 1715662.477 2291445.486 2076776.594 983223.6804 921709.6686 1967081.595 1749042.121 2478950.296 2362742.563 3769469.207 1964626.161 1231266.666 2101330.569 1826411.186 1633738.078 2019991.923 3327680.965 1056890.261 2427660.454 1884022.211 642522.4572 1141485.991 2056489.73 2131639.31 2117466.683 2264614.738 2551937.318 0 0 0 1727790.342 - - - - - 712.5761 27.7 4 712.6731_71.5 0 0 0 2302447.89 608126.4368 1010279.622 356446.1935 406555.2119 249247.3209 440511.2912 408308.1598 299872.7064 181650.9761 306813.0365 353586.4153 411564.4342 289522.9701 343860.4031 416059.2653 258600.2184 232153.3621 595254.8002 305883.7074 280674.5844 802646.6815 873644.8583 310321.2375 165132.8259 491512.0967 1354072.123 387346.5518 333219.2223 314535.4915 507658.4494 427248.4275 287037.6239 166153.5401 359278.9679 519038.6148 757716.8124 435017.3161 388320.9972 452424.9482 401564.4312 396571.0161 297361.015 0 0 0 3451374.837 2069814.667 0 348482.6607 826815.6913 524972.3885 443152.3421 431988.9579 488197.0744 463992.1271 331558.5005 493940.9695 421481.7253 501782.1276 1287185.288 521025.9377 1154788.726 415281.3131 347940.2714 336367.3429 379395.5467 557452.2585 582649.8735 227678.1097 157442.368 438340.1969 534239.2451 554651.8711 398156.0505 477292.7746 539550.4765 549833.4873 568089.7672 394431.9867 534241.8139 494437.8538 362713.5902 485467.8801 611793.2053 443538.4 483189.3314 395188.3225 373723.5787 564137.8118 96102.83794 0 0 0 0 0 0 68253.99223 223767.3542 616034.6623 748487.4283 609978.3576 829747.9433 600777.6376 832443.9157 715414.9289 0 742839.0406 362504.9647 771335.4291 525931.5172 417779.7071 641079.7013 648946.3867 572442.0241 565367.92 721287.8702 75903.43195 49511.7355 460440.2485 556915.9336 449583.2792 535256.4726 591736.3639 511709.5652 445235.0438 226557.0013 528860.0156 472053.9236 393173.8101 452450.6565 484831.5573 581841.3878 524400.8321 606404.1014 466368.9961 415080.4129 768793.5882 0 0 0 0 0 0 0 357743.5748 374562.0232 508975.6363 466150.5268 423260.7641 430256.3723 421808.9864 477788.0892 596086.5025 406577.2236 410066.6251 425622.3537 547596.8923 470288.7936 0 467344.3922 663681.2278 392214.0768 434020.0244 351237.1831 347093.7814 494464.1607 409588.1453 404463.9767 354249.2718 399178.0586 428378.3974 389829.9637 1004806.986 417134.7055 417713.7827 388393.5906 411700.9254 435595.0398 552890.5127 413620.4464 464578.0787 535532.8993 524339.9729 0 0 0 1184206.22 - - - - - 712.6731 71.5 4 712.6998_24.1 0 0 0 0 0 0 0 0 84155.55366 0 0 0 105997.3648 0 0 0 0 0 314567.3616 0 0 192256.159 0 0 0 0 154747.9564 48643.75976 0 0 259205.8099 0 0 0 0 0 0 378416.5087 0 346501.7348 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 57610.73449 0 0 0 0 0 0 0 0 0 0 141898.2311 0 0 0 688359.1397 411153.085 0 0 0 0 0 0 0 0 741878.4816 53856.27481 0 0 316174.3801 0 220233.0143 0 169858.1454 0 0 0 817402.5579 0 0 0 0 0 0 0 0 0 206080.3392 0 0 135201.222 330199.1195 0 252086.4786 262254.3332 0 0 0 0 0 0 0 715760.9534 0 0 0 0 211840.3384 315828.4624 303976.5638 0 0 218413.2975 0 215839.6499 0 0 548940.8652 344859.5058 0 2132346.257 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386438.2165 0 0 0 0 0 0 0 0 0 511964.7653 915393.8282 0 0 0 0 0 471829.1822 0 0 353559.7889 0 0 1098568.577 0 177686.07 0 0 0 0 0 0 0 0 0 0 0 - - - - - 712.6998 24.1 4 712.7787_22.9 0 0 0 0 0 0 35083.04215 0 754705.1514 54300.06105 0 412479.6993 31459.73064 0 0 0 50495.50886 85096.62346 0 0 770572.7225 0 141652.0586 236415.8985 0 0 87906.35459 907500.5533 0 0 194150.2726 0 0 328805.9195 25660.36281 0 46087.15487 993219.8828 22393.69156 650567.3635 0 0 0 32869.10219 0 0 0 0 0 0 0 0 0 0 326410.24 311456.5227 0 762570.1686 462945.8597 421191.7567 143778.3729 144171.6279 147010.9366 556740.1541 664446.9126 968506.0167 0 268463.0537 450570.7665 0 333343.6343 396234.7308 0 461495.0123 260539.4662 708249.7294 269310.2787 538545.7034 130046.3827 133978.5616 137075.2128 195027.041 366726.8641 156492.876 318271.8291 223347.3444 464605.7747 308677.0007 392651.9881 232988.2197 261032.9846 158305.0427 0 0 0 0 0 0 0 0 0 411083.5389 68915.3574 456480.7292 59167.16357 41538.37279 86719.4269 293625.75 0 0 55812.35324 399316.1668 170486.7241 92579.2113 192338.5473 53593.38176 158350.0001 82101.3023 847133.7033 75887.69185 111897.2559 0 52337.42183 167043.253 68251.62711 53338.43088 141565.3255 60260.51059 0 1405986.432 205633.5818 185895.7262 260729.1198 4064534.903 545293.9292 135442.4187 85867.1392 928171.7186 432188.8954 129870.6798 1040226.101 0 0 0 0 0 0 2530839.748 0 0 177386.9939 976584.1507 0 331094.0677 0 61820.58669 0 0 0 0 0 226178.9824 1049704.367 0 1541543.751 526358.8863 751825.1261 0 0 0 562810.1523 0 0 0 1481230.352 0 973562.9931 0 0 0 0 852312.435 0 1100895.315 0 0 0 0 0 0 0 - - - - - 712.7787 22.9 4 712.8545_69.8 0 0 0 0 1134448.115 0 0 0 890746.7315 0 0 0 0 1362530.691 0 0 0 0 0 0 0 0 0 31391.08974 628975.7426 1285813.982 15830.48893 983079.0141 313208.0227 0 0 339569.0179 1078216.574 47295.01862 39710.80215 0 0 716874.6439 7520.477571 0 36684.07356 0 670615.116 31193.61198 21430.00373 709598.631 0 0 0 0 0 0 837509.9724 248713.1685 1789735.223 591467.5942 2702473.71 203554.811 0 301603.2465 0 0 0 557945.6982 236791.3962 244661.4211 0 1335253.918 230750.9896 206319.4194 227192.2875 257950.5008 232231.7918 225311.0133 212371.4903 230708.4058 256548.9413 191475.2938 221230.0127 217062.7339 0 248138.1033 232185.1348 233106.4241 244447.0214 0 231936.8533 213976.711 238426.0552 218393.0119 248518.7646 268947.0957 249252.6856 1140571.937 0 0 0 0 0 0 291950.9039 259738.7748 1964228.147 236748.5506 256378.8899 281182.5167 0 335596.7728 0 0 240376.3301 274898.1974 384695.0267 323838.8805 263425.2475 249392.6868 236316.0227 433066.0686 260114.3142 269784.8208 575664.8821 1859168.181 690780.3926 285204.3446 234235.4561 265221.3587 248398.5545 327665.6325 0 334399.5276 234951.2217 247819.4151 260141.8343 261853.1935 290985.7528 268408.0863 251775.9743 336240.2068 287977.784 354573.9364 313579.7365 273465.6921 0 0 0 0 0 0 134699.0123 137510.2548 217008.1339 130005.1543 181183.0333 135697.0912 660830.161 285639.127 0 1807258.351 0 133353.6738 225890.9578 197410.9841 991677.6981 531736.9704 0 181059.7367 151666.7432 1189613.944 790148.8753 198323.6137 194319.9831 0 1058540.008 317366.9539 272394.0976 0 210145.6589 174658.4537 0 172782.081 196604.8735 167098.7281 203745.1563 169924.7974 175199.6325 1139513.155 321319.471 0 0 0 0 - - - - - 712.8545 69.8 4 712.8722_59.2 0 369779.6329 460837.7036 472114.9555 0 0 414387.4641 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1130774.583 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 99488.74422 897158.0043 0 0 0 0 0 0 481852.323 518414.842 314008.5479 194782.2074 365105.68 1281600.905 0 0 0 183635.6758 0 1016829.196 0 719321.6864 0 262451.6676 1244351.877 195516.6207 1354057.706 0 909933.5844 0 557267.5004 1428056.774 0 0 0 0 0 0 1295376.43 0 493145.7736 0 2181276.204 598304.8594 0 0 0 0 651360.1159 0 0 0 1784930.115 1227403.688 0 0 811567.3042 620474.6241 152927.6844 180434.7392 535781.6552 602503.8826 0 0 1894787.464 656968.0294 0 0 0 0 0 0 0 1361580.137 0 0 0 1454489.916 0 0 0 0 0 0 0 515721.8916 0 294213.1861 151386.2434 0 0 1891369.517 1580121.702 505968.776 0 0 0 594835.5715 0 0 0 0 0 0 503644.0175 496006.7366 336211.2923 254800.3242 571107.9632 661559.6562 0 0 0 0 563927.3546 1143847.518 512065.6097 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1492955.153 0 0 0 0 0 0 0 0 0 0 0 0 1754260.89 0 0 0 613703.7356 674038.3005 204078.3091 533073.9051 - - - - - 712.8722 59.2 4 712.8991_24.1 0 0 0 0 0 0 685194.858 370695.3478 481984.6941 0 613575.2455 326000.2485 471274.1323 563418.8792 488803.6684 891307.4069 1348118.357 0 602252.1391 591005.1253 0 0 0 150526.6133 0 0 86607.56101 712249.8153 0 0 1339254.669 750131.6473 0 361434.6198 294930.8686 0 175867.859 0 34103.46962 366773.8669 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108930.7752 0 525519.493 585513.23 179320.9306 553698.0735 198902.3893 792100.5361 80552.51398 0 1326078.437 401443.7197 0 1086251.079 0 862177.0626 0 0 0 0 329457.7466 678297.466 243689.7365 0 110734.9553 0 72060.11604 534177.9298 163779.4788 770388.517 882287.024 276995.173 0 341249.4881 226332.1672 175266.5444 274288.0889 0 0 0 0 0 0 0 0 0 0 0 116121.031 0 192986.6811 924975.3466 1025313.737 397091.9614 224224.9853 615229.1364 297586.4462 435681.4938 0 722646.2696 170225.1505 0 414217.6345 560492.5809 186470.5713 0 0 677238.1459 155063.225 552360.8997 201025.0106 256997.8441 593394.3938 353386.5933 829050.2717 0 109444.5695 2264234.382 1022299.294 753617.6948 0 0 0 348024.3429 480361.5872 0 0 0 0 0 0 0 0 0 0 0 264910.8092 268936.807 247596.0909 477894.2931 266765.8745 0 0 441978.1194 368153.2299 494605.3929 298288.0234 0 292164.3884 495533.992 342879.7831 394642.0575 0 0 0 357429.6456 740253.8871 532419.2904 350518.5724 567291.6869 518904.4795 506054.7543 888103.7736 0 394369.8184 321073.798 448957.0585 413887.657 225737.4612 0 0 0 0 0 0 0 - - - - - 712.8991 24.1 4 712.9919_26.8 0 955477.9181 962428.6174 961535.9348 0 0 2589446.735 3923932.748 3592251.127 3576252.249 4233771.296 4931106.404 6558916.785 4649868.962 4714502.472 3789767.952 3566178.392 3974450.029 4972768.283 3993189.198 4004604.878 3783546.265 0 4464364.618 0 0 3408775.862 7175993.751 2520041.727 24250366.85 7005618.328 3928490.198 3565316.832 4285204.769 3874736.466 20201468.08 5100953.651 2928502.894 3501136.156 3830191.673 5009339.386 3083638.118 2913190.152 3341313.285 0 0 959655.1889 972818.1709 964758.951 0 0 0 0 0 7654779.057 1803912.169 0 3109216.27 14423232.93 3986421.976 4518487.62 3566050.301 3933210.577 1204768.449 5276645.696 9171857.202 3653497.607 3714966.451 7283793.303 1932988.371 13249934.66 5904641.586 0 0 4282405.58 6291872.358 5124913.203 3260291.4 3427471.56 11348758.86 4440018.981 3472303.567 7549616.144 4620904.184 6564345.316 3580790.816 5281778.322 1605850.383 3513996.683 4029174.378 3496020.585 5538109.449 0 0 0 0 0 0 0 0 0 0 3853746.594 6496039.78 1608465.421 1099198.333 9790013.154 11181542.3 12988429.95 4715819.368 4537956.136 11224148.26 5187082.45 6301419.965 7620186.572 5064892.55 4728870.505 8066040.776 6362667.52 5497557.082 0 0 4281566.014 5696449.109 5251143.994 3275458.127 3136694.553 4969817.96 5739160.413 3147494.499 2748885.729 3887626.301 9282280.773 8071415.495 1917504.196 2905813.242 3058311.969 4059716.165 4370682.163 5755571.741 0 0 0 0 0 439714.3126 432602.0462 433542.7398 0 0 4575362.024 2595579.483 2495144.011 2660076.799 3790333.306 2182950.449 20230035.21 22788844.08 5315073.461 3272733.929 4078835.453 3381477.998 0 3350842.338 5843319.622 4791010.563 5140752.614 0 0 4390445.117 4077004.79 6676613.071 3784304.682 5039066.919 4194211.93 5073506.854 3851817.606 8350391.779 4941831.217 4865005.454 5566930.346 5484318.482 3917935.053 3433378.405 2088406.993 0 0 514640.6753 442445.6096 0 0 - - - - - 712.9919 26.8 4 713.0664_50.5 5961860.851 4925688.054 9370249.106 5755636.927 924561.3537 838116.5382 9717216.844 4003764.388 2926456.846 1477617.766 4145191.107 3799599.355 3273411.666 3351065.828 2741750.567 826864.7684 4618573.808 7607494.924 4341617.735 5594662.788 3092586.333 596182.5431 4466298.916 3040582.668 767459.3538 829747.8802 5587340.506 2947798.529 1787480.069 2480817.001 3014344.588 2605525.585 2587106.552 2245355.035 1223011.388 2908234.718 3362059.625 2252168.417 4245166.779 2589716.815 1656505.366 863204.5049 1173993.006 3193288.558 1394876.565 1200793.615 1585310.705 9681354.299 377324.4039 300078.911 648662.6216 885139.4002 9073373.32 8138753.913 5346630.665 7408570.074 4780108.58 6881656.339 6022591.961 6596344.219 8158328.029 3912508.637 3351752.485 3531920.305 4288595.38 6689849.923 5685653.093 2513307.752 3516109.234 1946386.588 4407973.356 1833914.667 7007483.821 7085589.311 2907510.796 368818.7321 2101712.672 5554574.054 2823684.706 2693328.149 2306032.587 2328069.352 3308664.872 394903.0369 3171772.424 900935.8358 2868706.314 1677202.517 3660131.906 801351.5046 3746978.569 2558723.441 487349.648 518438.8524 325461.9729 232020.5216 0 2434943.668 1818036.027 1855383.428 11643109.52 9411311.29 2251407.044 4307858.818 3266601.002 3453512.773 4338384.947 1399179.963 2496351.879 1589933.403 3023061.082 6987671.78 1509567.583 3293889.301 5792004.262 2001586.56 4005800.408 3947475.233 2672499.059 4367476.914 9470469.998 10606288.66 3050011.259 2857209.833 659015.0576 1858666.555 3349938.935 1750184.254 307213.9705 1112125.855 997302.001 2749339.574 1898392.573 4370815.681 833403.1512 3180214.987 2293718.548 3071803.306 1716491.272 1553130.991 2445145.081 2139646.253 2118080.69 1744507.886 1553155.779 1079690.883 1896064.727 1525205.394 6824572.293 7142364.377 2263206.785 9331553.383 4798664.298 5791621.044 2244715.383 2201464.031 4710722.434 2216356.333 5252671.586 3127795.016 1066617.603 953289.7076 1307224.841 2116970.548 1793550.136 2624454.558 3412923.908 7516889.766 6902694.793 1623708.477 1930729.937 3108660.46 8273213.968 3092928.67 1289330.444 464463.5565 2523167.321 4961843.941 0 2298089.404 2237229.352 2329198.196 2054611.849 1429499.269 1046032.95 2060615.773 2082123.942 9733080.289 3270756.531 6378206.29 1204882.843 C18644 Azinphos-ethyl 2M+Na Unique NA 713.0664 50.5 4 713.0967_25.9 0 0 0 0 0 0 485704.855 438533.6089 730216.1167 689645.1374 809033.3864 618437.3194 821000.6823 1141524.195 711273.2373 796367.7739 542687.7901 9942506.068 761291.583 3634593.57 435708.8766 656065.6641 0 972552.0579 0 0 12683021 828399.7292 455660.5619 0 1223585.49 701462.3066 0 566717.5379 799312.6833 0 629211.5631 538766.6781 691190.5703 574335.7092 637151.2177 611437.473 687888.3518 584673.2206 0 0 0 0 0 0 0 0 0 0 4758838.447 5016574.887 0 134500.2098 9128088.721 358076.9409 0 6825273.758 228869.6406 2383846.135 131154.6074 5989126.673 4294210.368 82939.1761 774150.6505 1206305.724 1002369.275 522533.1995 0 0 1090929.423 577884.5756 0 156124.7821 1564432.767 1143529.372 416279.558 153624.1713 0 360337.0014 1009406.262 360282.817 518507.5826 95878.84216 3149221.672 238437.4675 3289737.403 287182.908 0 0 0 0 0 0 0 0 0 0 353325.3591 472782.6078 399677.6197 4318846.362 6133438.614 2632069.214 1352745.577 594693.1657 671967.46 0 828401.2077 407813.5308 7163578.164 906338.2217 4608625.698 919422.5379 513162.5099 673192.4652 0 0 510032.1855 9442078.631 496903.8834 449240.8453 2431089.557 818959.2842 446085.2291 524995.4294 462150.6845 490463.2593 766105.9189 1079141.66 356927.065 356463.0145 475551.3321 603584.1668 654606.6221 676009.3906 0 0 0 0 0 0 0 0 0 0 150677.1384 8775183.1 3750996.111 6627668.158 412286.9113 0 0 0 571590.6535 1851062.351 349012.0168 308104.6223 0 464101.8701 584302.9321 791352.0023 325246.1854 0 0 621856.1362 702482.3918 1093973.746 3145518.655 844962.3296 417022.0305 930181.2609 484261.4956 5596643.26 653565.6109 5021203.662 406343.6004 653953.7856 605717.4786 510270.9736 58068.22437 0 0 0 0 0 0 - - - - - 713.0967 25.9 4 713.1295_58.3 0 0 0 0 769416.4484 882738.805 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4608405.462 0 0 595038.5077 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3406482.461 884902.9462 0 0 0 0 1728672.438 1974356.854 5259306.273 7683730.032 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5580987.995 3017947.622 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 850884.3187 466305.5086 1768944.207 1356672.08 0 701907.4732 1358525.731 1155681.8 8714484.52 7317533.832 0 0 0 0 0 1507420.527 0 0 0 0 0 0 0 2181472.063 0 0 0 0 4935490.771 3320956.435 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1190489.017 874367.738 779140.0754 1048598.2 860108.0037 831680.3169 0 0 0 4412014.703 5417322.035 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6040308.216 5255749.66 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2865758.335 2950093.305 0 0 0 0 C13703;C16770 IAA-94;Indanyloxyacetic acid;19-Bromoaplysiatoxin 2M+H;M+H-2H2O Multiple NA;NA 713.1295 58.3 4;4 713.2031_23.5 0 0 0 0 0 0 0 0 151360.8708 0 0 136946.9196 0 0 0 0 0 0 552206.5712 0 0 0 0 6241736.228 0 0 0 0 0 0 529993.1277 597406.2124 0 345998.3951 347513.0672 0 0 0 0 0 0 394740.1858 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3166438.12 0 0 0 0 0 0 0 0 0 0 0 0 924735.4355 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226527.1921 0 0 0 0 0 1950593.082 0 0 0 0 487826.9021 0 0 541796.2369 0 0 0 1164432.345 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1385209.194 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C08541 Bougainvillein-r-I;Bougainvillein-v M+H Unique NA 713.2031 23.5 3 713.2974_24.3 0 0 0 0 0 0 238890.1977 277478.6657 371289.0405 285644.9962 1070509.086 702006.1009 1266591.85 421705.8801 668271.0145 718596.4963 645629.3967 472499.0434 255842.3347 454446.3966 195524.0697 1171696.601 0 863299.8253 0 0 295901.6628 306288.3385 287296.4636 0 1339368.328 461415.9404 0 683487.3539 858706.6377 0 316679.2307 484929.3222 310789.8169 1028256.118 927394.3285 330288.376 293959.9588 335087.8214 0 0 0 0 0 0 0 0 0 0 1654516.507 521813.8699 0 463281.0308 399940.5748 1038642.098 475171.769 514025.6499 296098.253 406567.8607 435369.0344 843077.2579 408440.3203 453941.2262 329585.8548 207490.38 889082.6583 581854.684 0 0 542767.1473 426010.8678 504749.194 221542.7785 340037.4753 204891.7054 381189.354 328802.2587 1899642.08 468779.0569 581159.6843 320880.4555 904718.3157 230973.9338 315364.9855 306319.4311 620370.2461 648290.0463 0 0 0 0 0 0 0 0 0 0 118881.5014 191411.3692 326581.3077 230540.7757 437235.9066 594041.1645 1334005.735 912508.8455 490673.239 266767.951 760020.6566 501341.9002 1050927.876 387133.5488 656034.5262 995624.0834 500123.2592 469660.5667 0 0 569110.1098 424526.0588 363553.1052 361179.6798 580609.0905 822183.5619 785317.4516 792317.7888 111825.4518 489811.8242 1408339.132 1043709.316 0 318985.5319 637833.3904 212469.2038 530903.9386 935958.7997 0 0 0 0 0 0 0 0 0 0 347166.1518 281998.7634 392630.5414 252522.6246 480933.7305 469024.592 0 0 567196.8712 463072.483 376667.3852 320840.2539 0 213732.6765 794608.6192 745794.5844 818860.3941 405714.0854 0 641626.6495 846257.8585 2272370.673 284485.349 389948.6111 652437.0356 642339.3871 440089.2185 1904171.484 404268.5592 494095.8798 418752.8527 803554.8656 509862.2152 414318.4786 292046.7145 0 0 0 0 0 0 C08515;C08673;C08696;C09325;C16540;C18156 Albomaculine;14-Deacetylnudicauline;Lycaconitine;Aknadicine;7(1)-Hydroxychlorophyllide a;Bacteriochlorophyllide b 2M+Na;M+2Na-H;M+2Na-H;2M+Na;M+2ACN+H;M+2ACN+H Multiple NA;NA;NA;NA;NA;NA 713.2974 24.3 4;4;4;4;4;4 713.497_26.4 0 0 0 0 0 0 1256697.701 1586641.449 2109990.495 1266020.167 1109760.053 1588568.079 1853931.917 1851089.471 1877852.906 2072899.353 1588000.511 1512918.649 2146373.751 1769684.628 2084749.945 1253686.342 0 1937909.477 0 0 1136331.795 3224754.849 1080955.36 5787727.107 2737731.382 1176343.174 0 1428662.636 1869184.041 4965656.988 2916477.085 1517566.069 779266.6704 1610491.917 2194535.139 1535212.303 1816032.802 1583154.855 0 0 0 0 0 0 0 0 0 0 1489491.283 2681982.058 0 2778850.85 2315015.738 1354893.98 2073305.453 1982493.292 2121296.803 678682.8713 1297051.45 3389906.44 2457606.52 992733.3896 1819163.041 612215.0449 3966660.53 2103640.007 0 0 1165440.842 2267691.231 2568460.375 1210843.056 1818350.184 537296.5924 2649661.984 1541357.694 2677204.985 1395174.782 2525977.988 1318584.672 2113827.337 1024167.826 1713239.552 828214.5567 1092579.779 1440008.405 0 0 0 0 0 0 0 0 0 0 1691873.732 1656034.662 724697.7252 675160.593 1911029.567 3363744.903 3596192 2623435.287 883980.6899 677339.8302 2022222.249 2036810.005 3391626.117 1763522.239 1440446.016 2359723.068 2999103.306 1559724.228 0 0 1057646.181 2656775.02 1872508.612 1669165.326 1956122.255 1867609.444 1364448.912 1426872.335 1483042.66 1679485.333 2277025.825 2918240.69 1278910.649 2820714.609 798101.8405 1683524.074 1680309.91 1639205.478 0 0 0 0 0 0 0 0 0 0 1831624.216 1454554.358 1142627.386 1128189.371 1600390.245 652712.1035 0 0 3421813.505 989651.1545 1524650.103 766489.4992 0 0 2971277.577 1416652.397 1936181.244 0 0 1688884.204 1602707.61 3151570.109 2015185.024 1803487.27 1386973.892 1932760.666 1783232.071 4584813.69 2791643.146 2078662.653 2283982.725 3261270.952 1701568.057 1456192.942 379996.7222 0 0 0 0 0 0 - - - - - 713.497 26.4 4 713.5802_26.4 892092.9959 0 0 0 380181.8169 351067.194 0 0 0 2219850.553 0 0 0 0 0 0 0 0 0 0 0 0 752008.0886 0 1008779.592 396182.8576 0 0 425219.9247 0 0 0 851506.7962 0 0 0 0 0 1685976.019 0 0 0 0 0 516809.354 317095.338 0 0 0 0 0 0 456504.7795 488119.7908 0 0 640048.6622 1172177.609 0 0 0 460332.889 806251.2089 0 0 0 0 668622.3957 815594.3826 1334531.008 0 1545662.455 594782.647 576689.8289 849126.0352 1865180.27 0 1893824.358 0 0 572216.114 3899217.796 0 0 0 0 4364541.576 1044820.372 0 643729.6826 1577376.273 0 612216.0645 536892.6647 0 0 0 0 0 0 476419.6686 521748.8315 0 526487.0243 916722.366 510011.8284 0 0 0 0 0 1941313.301 0 0 0 0 2807618.4 0 433602.952 1417237.027 739946.1889 742205.0888 0 0 1224364.427 0 0 0 0 980875.2935 558134.9842 0 0 0 0 0 1050713.949 0 1389634.988 0 486123.1465 464338.763 0 0 0 0 0 0 571088.0387 547423.8711 4149316.823 0 663687.0017 998137.2576 696734.6732 670547.2866 0 0 0 695473.6681 950700.7411 1168472.064 0 0 0 4057892.139 0 562992.8875 554114.7829 660862.6585 693122.5417 0 0 1329276.506 0 0 2306200.559 0 0 1370737.527 0 0 0 1029100.629 897447.0718 518527.1214 549655.7867 0 0 0 0 C12967 Tocoretinate;Tretinoin tocoferil M+H Unique NA 713.5802 26.4 3 713.6632_23.6 0 0 0 0 0 0 0 165890.2493 961787.1141 242084.7104 784516.1337 388767.5924 538833.3588 641038.8613 589446.0999 279115.5339 719970.1194 395625.5556 841070.1199 215267.0036 0 757419.6655 0 687902.6987 0 0 0 0 0 0 321078.2543 371302.7623 0 1998506.725 0 0 429366.1248 0 0 204978.0988 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1191307.886 486318.8645 0 398574.3572 276216.3105 509327.8151 518592.1309 287466.2114 297716.4071 0 1128519.538 173500.3009 0 408805.7221 338116.0321 0 531437.1741 946129.8402 0 0 0 371477.1989 0 2191499.78 517592.1874 2033847.422 470235.3868 280486.8678 400041.974 406590.5909 517116.1714 959463.2945 205743.5332 443079.1139 235991.6458 0 819935.7766 309609.895 0 0 0 0 0 0 0 0 0 0 0 709569.5885 0 828698.3462 1075662.383 242447.5248 1549918.705 0 466862.8515 158392.3031 285737.531 685266.3814 145104.4505 1256439.264 136222.0317 209927.102 426029.8114 1068933.583 0 0 379415.839 1488385.734 78917.29396 1932400.28 0 0 0 228143.9796 0 193197.5217 179133.7851 720253.0868 0 134341.575 0 530683.04 430673.3767 178460.9424 0 0 0 0 0 0 0 0 0 0 219689.8791 184869.375 207502.4007 249026.8414 374659.4311 277390.8642 0 0 255348.9586 669436.6532 164168.7782 0 0 1810568.92 323767.9251 0 840658.6469 0 0 499865.4591 897654.8718 1327575.858 801809.6871 165120.7191 315391.7786 1712372.568 245938.5234 2520869.708 0 379875.8915 384467.3318 951662.6941 196986.0342 332293.8073 0 0 0 0 0 0 0 C03049;C19623 13-Hydroxydocosanoic acid;13-Hydroxydocosanoate;22-Hydroxydocosanoate 2M+H;2M+H Multiple NA;NA 713.6632 23.6 4;4 713.6923_23.7 0 0 0 0 0 0 0 0 732441.1103 150356.5243 100244.2398 0 0 994435.3365 423262.5128 0 1280206.338 418025.696 0 0 0 0 0 0 0 0 0 691019.1793 688159.7783 0 441704.5037 0 0 0 1918282.6 0 367367.7143 297398.4663 1507.519435 0 0 0 0 580080.9661 0 0 0 0 0 0 0 0 0 0 0 0 0 0 492525.2806 103883.4345 1217420.622 0 464557.5148 619240.1065 168334.0894 192896.1459 245376.2925 1295114.653 0 447383.1522 843470.1119 374419.2629 0 0 638568.2766 342660.8487 0 0 250661.9322 938820.7178 272769.483 453852.3189 221691.7761 442779.7499 179761.9432 0 415989.4668 97723.46568 200396.6016 329656.9737 293833.8452 0 0 0 0 0 0 0 0 0 0 0 0 481362.6817 0 0 0 860316.6616 940404.3268 0 479623.008 1660796.946 472353.772 1275303.075 478729.845 406697.7412 285986.1148 1061709.971 278928.4173 522054.6629 0 0 407204.1518 0 0 0 187212.5385 203123.1626 746230.04 0 0 538239.5037 0 881679.925 0 0 161347.135 0 534351.6804 224946.5404 0 0 0 0 0 0 0 0 0 0 184961.8281 434918.5632 68242.82192 257502.6341 162463.9208 131529.574 0 0 566998.0878 364819.7915 342125.3391 726310.1391 0 1066295.893 2499865.787 233486.631 353594.8821 0 0 0 623279.2532 347014.2608 0 3154954.266 173255.1516 710059.5426 548312.6262 472115.5518 174238.208 341337.2837 576912.9171 159863.6136 142595.8797 92858.93837 0 0 0 0 0 960024.5499 0 - - - - - 713.6923 23.7 4 713.8301_24.4 0 0 0 0 0 0 292403.8657 537098.8334 475517.1651 377134.8167 617265.0105 497473.7014 413248.1268 391765.0635 479283.1978 637267.1833 516002.0894 537313.7453 530622.7653 418045.2143 369927.2942 306173.015 0 365044.938 0 0 408032.5267 756580.9589 199851.1098 1293950.035 799317.0921 380661.2851 0 588593.8568 448506.43 1055206.037 679540.7195 263993.1584 294652.1742 183796.2381 476983.8441 209819.4228 159848.5044 346121.0948 0 0 0 137003.4627 0 0 0 0 0 0 291996.898 1050990.122 0 394146.2517 896391.7487 825862.7741 299686.1703 258545.5044 1058711.837 0 428449.1937 951688.6351 772964.8072 436939.9598 338848.1294 0 458683.4892 0 0 0 174889.8302 238184.9687 805009.7246 1007256.806 909226.7713 0 851768.262 225791.4783 963572.6178 298900.1256 947239.3254 960093.5048 183694.5197 195613.1081 543710.416 308224.2103 305296.6263 564858.2323 0 0 0 0 0 0 0 0 0 0 395693.1652 155316.7381 244717.829 277103.8841 306372.9976 655962.3683 1457128.362 776954.2337 867052.5404 228397.2376 831443.1077 309567.2747 590693.5566 618219.8299 540885.8752 435381.0515 333467.1485 365200.6351 0 0 744874.3317 399910.3444 1082001.916 228501.6805 492157.7023 936158.2318 670520.1875 509860.3677 229162.6204 293396.9695 594850.5417 678999.9906 427914.5832 270612.8802 37006.50284 220684.0132 223783.4147 706774.4153 0 0 0 0 0 0 0 0 0 0 312320.9972 203944.3696 411459.9371 363832.7837 730073.6033 287380.8794 478989.4008 1290867.47 509147.1013 325029.4761 302787.0131 294390.0697 0 531575.742 616495.0144 385112.8595 331231.2138 660750.7396 0 430045.5593 796859.8931 1094422.684 416595.8272 680313.2181 444496.6043 335519.4451 549352.7592 663233.2785 237324.4539 535715.4409 437256.6767 617544.4722 328429.5864 279960.6643 0 0 0 0 0 0 461575.7756 - - - - - 713.8301 24.4 4 713.893_23.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 536688.0067 0 0 0 0 0 0 1785518.803 0 0 0 1071160.54 0 0 0 0 0 1085925.31 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1085153.65 0 983424.4358 0 0 3262086.97 1444981.038 0 1049097.786 1939564.636 252907.4803 0 0 0 0 0 269016.3119 0 921982.9412 0 0 230280.1889 0 437154.6346 268886.4282 0 215806.04 2746832.345 0 0 0 328574.3678 313499.8509 0 0 0 0 0 0 0 0 0 0 0 603744.756 4140263.438 0 223265.9469 943783.4326 1022046.712 817983.2893 0 0 2119423.779 0 189481.9087 0 0 0 1344270.054 431542.0623 0 0 0 0 309884.5435 2281834.491 198997.8484 0 1994602.742 1399260.469 290511.9734 0 260586.1881 2154146.865 0 0 583707.4623 0 470450.3426 0 0 0 0 0 0 2282381.544 0 0 0 0 0 1499605.281 70736.17426 838156.9259 371891.2506 2016626.941 0 0 1950382.669 0 654707.7269 52781.0175 0 2036171.532 0 816994.6836 535411.449 0 0 72564.29421 0 0 1599301.306 1212055.87 0 0 0 3310288.806 0 626170.9658 136957.8337 0 346250.0274 0 0 0 0 0 0 0 0 - - - - - 713.893 23.4 4 713.9959_24.6 0 0 0 0 0 0 0 811115.695 673678.9938 748371.5384 352212.9657 479599.0912 1271391.169 891821.4833 1151792.743 650732.6258 665547.4575 492637.2646 842692.2332 1305765.664 924047.2467 590510.8756 0 653859.4004 0 0 553776.1806 1289801.371 319286.9121 0 1065333.241 479770.1086 0 351935.2127 720690.7523 0 504145.8936 463849.4713 346258.7972 822112.0729 674633.407 359224.4784 287258.1992 514675.6785 0 0 0 0 0 0 0 0 0 0 1116319 400756.089 0 236598.5207 708808.0375 924637.8012 581811.6179 517617.4709 752969.8824 927126.0557 457526.7957 1125052.98 503588.8577 298481.1852 709714.199 252409.1204 1120227.99 719177.5686 0 0 413102.5805 524228.2192 573928.7016 553914.7653 803406.6415 408036.5375 653449.2111 326350.161 1483048.432 749540.3743 1261401.262 751197.5708 740184.2486 321445.4757 614520.3423 205571.5901 660596.1787 483237.7755 0 0 0 0 0 0 0 0 0 0 367625.9167 841708.8302 272300.3627 387582.9293 783282.8961 851373.8367 1519623.062 769840.2679 790081.3332 477279.1098 1192324.931 406051.1686 571739.685 892317.9038 727827.297 673620.0878 1434589.514 608345.2362 0 0 553461.3483 596173.4337 722087.7478 571668.7719 613215.3995 871170.5938 475199.7952 346598.3977 309513.6827 626323.4945 1269098.913 1122512.046 285976.9639 460459.4984 165755.7249 693385.595 531784.7947 1118971.602 0 0 0 0 0 0 0 0 0 0 633633.7765 315978.1234 344217.9976 525854.3841 666746.7916 589922.7391 0 0 685598.1254 438154.1793 456114.2219 474266.4036 0 509141.0777 635453.358 422808.5573 914508.6732 0 0 474574.6429 646238.1612 1247216.254 620147.5417 772322.3241 998170.6369 795975.8628 654507.2928 1737769.658 447043.617 1023869.068 532822.6846 845901.4435 495751.04 429284.1342 0 0 0 0 0 0 0 - - - - - 713.9959 24.6 4 714.0297_47.3 5854894.013 0 0 0 1039736.214 2022718.154 2226332.186 2635692.736 780763.4787 1120105.526 482883.8979 2942510.452 1893442.02 937730.169 9110036.186 2394810.107 1563961.215 1313164.118 1556789.791 1744799.305 1258584.988 3875799.329 1398333.856 2289590.661 665003.3994 1277690.111 1259319.205 1667497.858 1853194.801 0 4353408.203 979980.4782 3041617.779 4030418.498 1063384.306 0 925256.479 1947520.378 1164257.277 1495950.071 1739184.09 1832841.348 436785.0842 2127811.006 1763919.902 588749.2522 8678040.961 0 0 10801338.32 3471239.036 6122505.281 1743272.374 3173722.881 1699353.373 1773866.764 1432985.823 1260149.681 960367.029 3894789.084 1431712.066 1264982.452 1191255.827 1580989.769 1350446.475 1771052.696 2981142.927 703543.0773 3122744.087 906477.6289 1599036.543 1626401.79 1811333.733 2891935.802 1311534.952 3463633.236 2051384.276 1695016.191 1720186.465 725189.5128 1186934.67 2503752.334 1874600.623 1105811.737 781040.1619 755513.8302 1520994.623 907169.4206 1046704.195 1424743.73 714520.6779 675937.0713 1069006.856 2084562.918 1655287.806 4660222.976 3729785.041 2027275.82 1186966.925 2330286.544 2090500.403 3035204.953 2227766.499 1204463.55 1705988.969 1078677.495 2242485.212 1864514.657 4125993.053 7121973.574 1452816.743 1723878.014 2267284.066 2944184.704 2895178.564 779615.5378 1674636.422 1314691.592 1192320.932 3022628.803 1887785.472 2227225.119 1267034.099 1285497.627 2139653.366 1016853.881 1260218.792 806823.3739 0 729102.7164 1082040.567 785932.7104 4694286.052 1284976.001 836170.5704 4227851.054 1176278.667 666569.5413 458979.5175 1078750.64 1729992.302 872393.9387 2188804.728 1740637.315 6496812.673 2962489.789 5656546.825 9378442.638 1424205.743 1110051.757 612331.4557 1633311.919 1772051.981 1324364.407 649228.6069 1097201.448 0 0 1213431.403 809363.1616 1357382.366 1105703.299 623916.7384 2227945.901 3199138.231 1093913.265 1726978.643 1353477.165 1534274.644 1581385.665 543841.852 4663837.152 1771967.037 1339615.278 4267283.254 0 736121.4089 2614877.63 0 1670771.028 2589416.903 1900677.09 1646775.65 636581.3883 474459.9235 2079874.472 4047407.754 8141678.364 1095053.228 323340.7557 3395294.628 - - - - - 714.0297 47.3 4 714.1618_24.2 0 0 0 0 0 0 200469.9276 244295.4336 409422.7861 510755.1981 431228.6019 505192.5857 1144610.346 869791.3412 686310.8073 619019.7695 560173.9594 426504.2899 691269.9435 850142.093 406746.8538 454459.3094 0 455342.636 0 0 267310.0779 840109.0664 219961.2714 762720.9022 839859.8588 262018.2481 0 452960.312 426820.7241 928373.2478 544998.5649 474216.1202 360978.0292 775503.3415 500898.2114 215371.7253 447959.2765 321012.8949 0 0 0 0 0 0 0 0 0 0 514295.4741 313041.4899 0 176304.1042 558088.0017 527546.6976 571894.351 252649.1523 566944.6748 629331.3358 626432.2934 760222.3037 354920.8747 506094.3468 556628.1569 167061.7054 732872.8557 961857.3209 0 0 244806.0648 593933.2676 1049505.725 277330.4302 498582.5515 311925.138 758078.2886 221590.2627 1007476.18 782287.4984 1068978.769 828714.8792 544697.4101 42201.10241 599843.9731 300815.5832 533608.0332 496594.7976 0 0 0 0 0 0 0 0 0 0 339340.5097 463144.1272 321136.2888 0 718220.2099 588547.0889 1150804.63 168844.5772 655336.3319 318210.7468 754343.3754 252854.6241 613326.142 637298.3349 497872.3591 552860.5983 830809.1 501843.7644 0 0 695290.2862 583831.7191 699670.9619 558518.503 374147.5857 413057.6984 734901.0105 322400.9387 648374.692 518200.2037 473612.1944 654092.3476 545263.7133 240692.8693 279312.9886 502377.9274 918011.995 1051229.281 0 0 0 0 0 0 0 0 0 0 429830.2878 286401.1922 313754.1734 380309.403 560779.6159 229698.5248 985134.8062 820746.8077 865534.0042 553177.9812 378358.4387 374233.3434 0 1342952.582 544531.6513 542489.5666 530699.5217 0 0 494594.1643 674124.284 687083.6075 502519.1141 478058.1533 447641.2627 631001.8108 497312.8513 730234.7288 446440.0859 568750.5471 499378.4083 637155.6298 576082.7927 488273.2712 175350.5441 0 0 0 0 0 0 C16304 Delphinidin 3-O-(6-O-malonyl)-beta-glucoside-3-O-beta-glucoside;Delphinidin 3-O-(6-O-malonyl)-beta-D-glucoside-3-O-beta-D-glucoside M+H Unique NA 714.1618 24.2 3 714.3274_24.9 0 0 0 0 0 1744977.55 0 295371.352 597043.7994 823824.3648 496026.4957 504386.2593 640635.5829 781588.135 941562.321 743612.9402 464536.2429 479362.3832 343517.5598 644415.8872 286052.9398 541790.1469 0 310978.9258 0 0 549793.5116 332778.8964 177861.8062 0 863797.0253 506735.342 0 584430.3143 528146.0022 0 958632.0588 749080.4434 242777.6115 353768.4601 536320.1121 206033.6387 382432.8377 487273.4836 0 0 0 351662.9777 1315185.445 1590703.72 600186.171 966243.0278 0 0 360346.7803 1002670.132 0 418906.2316 1164442.324 318531.6126 690768.654 493347.6672 609279.1352 240071.1532 879288.1742 992049.6659 952592.5694 317302.7429 502801.6026 285124.0493 715766 726359.5889 0 0 349929.7574 591256.7076 659549.315 265999.2971 651974.8933 389614.1874 508063.8678 357233.544 1129042.886 421525.6055 496021.9148 462423.2271 1260001.132 149241.739 359889.5004 309878.7569 290139.5699 776866.0611 0 0 450768.3755 0 781330.2329 0 369290.8608 530948.8831 0 0 360285.5009 300163.7131 530971.7875 380969.1654 250820.4138 495669.2192 1078145.072 1034811.89 330224.7706 564393.5764 531920.3573 591040.2407 312018.3817 645940.15 712480.4081 963895.5808 714349.408 912326.3 0 0 429025.8912 866270.4381 885993.099 894275.0067 989512.5282 771548.2658 356676.7474 858829.1222 297713.5956 747948.5426 788069.5445 1265396.81 540517.6915 477612.3634 268229.402 292123.2833 705508.6327 559493.3414 0 0 0 309569.7366 0 1531982.093 386999.4772 0 0 0 230016.5578 664932.6347 241361.1572 240197.5401 480788.8043 266021.2253 0 0 340785.0513 772334.5283 569672.6831 357827.6773 0 370524.5575 388308.1176 712667.6143 251162.5252 0 0 345354.9067 340508.7256 958588.3437 458693.801 506479.8531 1034958.289 1348518.977 994365.0902 1169466.4 441423.8256 1123092.849 700619.0513 1158395.458 1017035.232 603687.0433 106161.6601 0 0 705441.0301 363216.6002 719161.0777 0 - - - - - 714.3274 24.9 4 714.343_51.2 633128.5166 12419946.5 2658943.725 3839060.989 687850.7201 0 244008.843 230191.7353 461496.6596 993319.5684 414447.5756 2745940.73 470906.6807 400583.8087 531899.7811 1464012.36 1726838.088 1131556.193 688697.7302 2272311.174 156867.4703 1053608.597 0 2435166.531 761749.1876 1711950.477 1199699.464 1403162.198 1372482.177 0 851560.337 980983.1969 1575615.949 464062.7042 1147152.063 0 0 1068185.625 461994.5946 464299.1645 166971.1493 1125817.23 281099.6365 812715.6935 1984173.157 0 8947868.05 1409138.234 2576989.983 8128712.023 2649386.542 4781462.681 0 0 4289773.13 0 6364943.735 0 0 489986.9649 1346960.992 0 3110249.304 0 0 1208243.866 0 0 3972217.069 2642262.701 1091703.041 1745880.365 0 0 1998820.329 0 1998845.684 0 0 0 555688.2715 2020853.119 0 1191739.05 2136076.48 2020785.421 0 0 0 423632.2507 907428.4248 1064146.587 4622834.5 0 668520.1146 0 2772213.974 0 1049195.206 984853.9857 0 0 0 0 365362.4302 976883.0951 1661625.741 366984.6043 0 0 0 0 1900833.966 0 1869629.927 0 0 1374547.876 0 4228578.535 0 0 1351579.626 0 0 0 5737459.173 0 0 0 912825.379 0 3688728.553 2242384.456 0 0 0 2495638.825 0 559823.101 0 0 2971664.981 1486488.817 8524175.365 6437022.891 1788105.329 2724391.865 0 0 1248751.233 0 1778130.038 0 2362399.291 0 0 0 0 0 0 2996513.93 0 0 0 0 1670585.086 0 0 0 2357566.338 3545443.077 0 2272714.887 5324112.83 0 2194990.093 4044776.103 0 602624.2955 844362.8262 1620337.096 0 1692597.333 0 0 0 1373885.177 669167.6713 2810749.37 0 C09561 Thapsigargin M+ACN+Na Unique NA 714.343 51.2 4 714.4932_25.1 0 0 0 0 0 0 699972.7154 938177.2378 742542.5741 873720.4065 1533682.846 1032927.633 1207780.991 775000.5925 1493668.531 1308438.376 735903.9108 762752.01 1388631.989 1024312.289 739722.5926 827416.2996 0 946634.5924 0 0 801740.1711 1993437.994 986663.1526 7728804.617 848424.7475 1369662.382 428253.9766 994794.1684 1026887.775 6180682.42 1137803.077 972566.612 839510.2597 1011108.259 1114619.555 511386.4515 691845.8436 999956.2782 0 0 0 0 0 0 0 0 0 0 1275938.213 1610334.846 0 1257705.964 903029.9974 754837.8615 1126369.073 309210.38 2364712.106 1029380.765 1571960.925 2504506.581 626250.525 896611.4004 912377.107 470634.4698 3875134.739 2967009.146 0 0 423959.6539 3780786.668 1917786.977 590836.6967 1292523.401 350444.3894 2579801.707 341667.3539 1623471.653 1877946.572 2578609.734 980006.1945 1480590.357 96274.75185 1274191.956 397006.6482 1889963.475 892990.5392 0 0 0 0 0 0 0 1071366.566 0 0 839365.2538 2194984 895756.4524 0 734711.5135 2700478.055 2330959.082 1709382.08 1034448.544 325549.5192 1526087.835 1238267.04 2300001.414 2445223.019 289900.5207 2147701.908 1090276.655 1422495.716 0 0 1600377.035 1958663.659 1614141.68 489252.6657 449117.5025 2066676.75 2714215.217 977361.9545 453020.127 1531877.857 1487240.551 2962842.95 1479148.964 0 713583.2694 1326342.615 1479213.518 1755282.339 0 0 0 0 0 0 0 0 0 687964.9039 1142481.586 862639.3953 626637.1771 776687.1241 1141194.517 615505.0197 6603838.352 6952174.618 1408751.401 835849.1052 1048071.675 1140361.807 0 0 1120026.166 1129872.943 1676270.642 486062.292 0 1090821.958 1381321.678 1652572.31 1196722.35 1370361.082 1053249.388 1753972.063 1121732.123 2051941.32 1148045.373 1146063.856 1231308.167 1458265.673 1333855.52 684815.156 413904.7509 0 0 2774184.999 0 0 388316.3525 - - - - - 714.4932 25.1 4 714.5712_54 1088282.395 0 197742.9647 362758.3857 211596.0684 578295.4167 0 980812.631 1444963.914 554033.1239 1845327.459 155027.244 3155063.945 176405.2801 540057.2112 130989.0149 199786.857 559197.3669 251752.851 195326.1341 138785.1296 381778.4894 206321.7986 1000253.919 206071.9199 1261813.616 232008.6756 295130.2365 731162.2725 0 781888.6476 252269.6513 678674.215 1152186.299 423636.5523 330030.4187 289930.1533 951919.1865 712714.3584 389111.94 237492.0966 1759801.029 994997.8203 712069.2353 2619331.066 151844.4863 0 0 0 0 32646.52517 0 255770.5701 424546.1762 1138621.872 1551971.207 925884.1953 1047181.906 604568.2191 976976.481 3935377.279 627349.2835 128569.9563 235132.6729 384331.0832 1262619.368 226579.2668 433795.2923 612888.7212 337349.5157 3008197.164 327759.1739 251875.4944 312833.8043 282212.5554 225279.4073 256342.4483 359358.5696 444465.8484 316935.5166 634138.2729 470495.0607 386732.6713 357844.5685 3008263.708 250911.8572 378051.4306 1019599.166 548447.108 862084.5066 254149.4982 254268.8271 709726.7572 340440.0594 0 0 0 0 0 0 115708.1991 201030.646 817638.6902 2122585.39 555804.9193 2271669.171 117613.9286 2536991.231 377281.6387 1831749.184 962491.3396 202679.7846 908863.849 1454022.185 249211.3783 279538.4734 245169.5111 1748476.285 333452.852 799123.3777 114727.0944 199844.1938 230930.9624 242414.7127 2718286.89 236372.4841 747526.7327 2127217.304 1145532.265 509020.4752 454133.9688 335053.7396 1500089.596 198618.0934 297398.0952 1887300.732 302559.0876 0 1067390.248 170158.9498 557394.2117 107170.3812 0 0 0 0 800568.2433 402808.5248 356864.0689 186084.2443 1208107.904 1162086.607 204335.9879 701290.528 459862.416 1200607.79 0 1767781.521 361811.46 276351.9372 113439.4464 138627.0207 272189.4299 196298.4951 1465849.089 455121.8387 599381.0644 214932.5921 218789.5865 432502.4554 1094895.978 188591.7363 2723331.675 1971856.696 2638913.115 383851.0919 111331.2901 92822.29028 373765.3011 702216.6506 217196.111 286798.8956 1972288.819 372012.5957 272005.8195 1343513.142 218785.383 0 1184295.557 0 0 C19182 Tris(23-dibromopropyl) phosphate M+Na Unique NA 714.5712 54 4 714.6635_24.9 0 0 0 0 267339.1743 0 438115.4858 129282.8817 308459.2527 114894.251 439361.2514 143174.6847 399560.2264 826619.2217 225689.0018 186984.2352 325055.95 839971.3713 174835.2804 172540.7979 142763.3807 785485.7602 0 187003.6087 0 0 151953.4191 248587.6874 113236.5441 129433.536 232424.7265 254897.4506 0 140211.8172 127128.8569 0 132165.1963 224479.5615 546911.8369 149178.9332 805704.2782 165063.9102 185249.0344 130954.0991 0 0 0 0 0 0 0 0 62560.86124 155721.4016 0 0 0 0 0 0 1142330.694 0 1374558.334 1830678.572 190480.5716 1159811.579 854824.392 782347.9685 501258.2698 0 561533.146 230458.2398 0 187421.884 0 1299372.952 155410.6418 1126902.454 57483.12955 419907.1985 438530.1209 27798.70887 0 0 79034.1132 1252268.685 748382.2997 172086.6929 784755.9096 0 189664.6035 365665.7945 0 144063.4354 0 0 0 0 0 0 109361.4557 0 0 0 0 530486.0932 196327.1734 1031583.268 1498046.361 0 128675.2083 511151.241 0 0 993447.5465 605760.4416 0 473130.7565 942718.5814 436896.7089 0 0 0 372266.1413 134974.8059 643953.5104 124487.1985 783930.7424 0 616515.8522 786006.0822 304899.4722 0 370886.5489 0 0 162968.0882 0 2124639.736 144293.2762 0 0 0 0 0 0 0 0 0 0 0 391006.9477 0 227928.7311 0 263387.3083 0 0 0 0 0 481437.8685 0 0 0 428443.6888 0 0 0 629791.9374 1676369.342 531043.7459 0 0 0 683978.3087 0 958423.7821 0 95047.48865 381490.4678 162142.2514 0 624558.0037 0 0 0 0 0 0 0 - - - - - 714.6635 24.9 4 714.6712_71.4 0 0 0 0 0 640183.8607 240631.525 427965.7728 151733.8766 361949.6595 540697.7845 273666.8906 84554.14362 303223.3446 211530.1499 735388.8231 282332.8069 254077.3711 565999.5805 267884.2081 133899.1742 459896.8304 358758.7726 210805.3945 543130.4198 259345.0227 310364.2235 49063.10078 565086.8622 671917.568 489894.9223 216115.7164 685306.6626 396621.4321 310780.6859 628229.1291 219715.8117 219757.202 201655.17 420143.8755 324029.3951 307349.1383 587882.2032 402012.401 309016.908 0 0 0 0 0 0 0 317676.4359 346281.2494 419811.485 352681.8654 326737.3681 368883.16 351241.1174 363747.2719 400825.4284 352089.4011 418056.6719 854824.2391 449109.0891 341762.9713 368219.3639 304169.5838 299328.0033 339472.4001 389742.3173 455243.3656 304722.5333 224873.7903 383411.7501 401281.9005 429216.5032 356426.5272 376790.724 430204.8845 443819.7607 575816.3968 482457.2094 516238.7087 398734.4836 311122.123 384613.8702 463717.2218 459604.098 361744.0805 345022.6797 307679.7231 197943.3492 291992.3765 0 2811557.34 0 0 3126458.826 5214256.184 152759.8835 281002.6937 387956.4765 372495.7056 323025.7636 490412.3615 380751.8857 493976.5267 414970.864 426828.0623 466902.2986 235388.8223 417506.7924 279757.3522 429085.9508 364260.3238 409805.9624 361671.8525 497745.3906 570928.2699 249747.6502 292965.3429 338111.8008 368211.6287 270756.8133 308423.1947 377408.8388 335147.5012 270668.8768 204574.1911 359612.0948 282154.6255 258798.9076 336334.0968 303688.8536 423852.8163 325161.0517 316124.3896 324989.1924 281765.2967 325926.2088 245272.74 0 0 0 0 2094412.417 0 200144.2805 204768.4882 394586.0441 298396.2503 240442.9048 276552.2609 276847.6303 361316.7781 972557.5395 359706.1314 312902.8894 283650.8632 401040.8926 361441.9223 703428.0788 495968.4242 598621.0008 260367.5342 310797.436 188213.017 194412.8886 326675.6133 263864.3613 245051.7849 223143.4202 389490.4717 291496.7247 262897.4684 416171.8107 238805.9309 209650.7383 229581.679 353936.8716 289168.3918 406785.9891 232791.4316 312290.5119 236111.1813 251507.5351 3983105.862 0 0 0 - - - - - 714.6712 71.4 4 714.7552_24 0 4117151.622 3236869.064 2230175.546 0 0 0 0 0 0 0 0 0 0 0 0 0 0 815858.5064 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1487432.807 438905.6332 0 0 0 3600836.847 0 0 0 0 0 0 0 0 0 0 1282979.304 0 0 0 0 0 0 0 0 0 0 0 0 0 0 515002.5027 0 0 746668.7547 0 0 0 0 215559.0001 0 0 0 0 310149.8297 0 0 0 857320.6673 2122554.561 0 3271079.034 0 0 0 0 0 0 0 0 0 1920439.325 3062235.332 254946.1357 1492265.573 0 0 0 1417569.066 0 0 404937.4813 0 0 0 0 0 1996020.407 0 0 0 1501822.29 0 0 0 0 160841.9999 0 397381.8247 0 0 0 0 0 0 0 1773615.882 1106358.575 4477594.743 5475255.581 276726.9831 4821824.138 0 0 1755884.021 198007.2872 0 0 287206.0382 0 0 0 0 0 0 0 0 0 0 329552.2743 594101.6884 0 0 0 0 0 0 968975.0031 0 1089754.04 364197.567 1386152.467 0 921080.1247 0 519264.4214 0 0 0 0 0 3374189.485 1107726.219 1959397.847 0 - - - - - 714.7552 24 4 714.8284_24.6 0 0 0 0 0 0 0 0 973730.8061 0 245575.319 970031.8542 398836.951 686300.8144 0 0 0 0 0 0 0 0 0 0 0 0 506966.6524 361383.1767 0 2501678.078 0 0 0 0 0 5698886.914 73405.20041 406209.926 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2036691.749 176001.8089 0 1319837.211 0 0 0 724801.1635 0 0 526990.4451 0 0 0 0 0 0 0 384412.4114 702737.0139 0 0 651542.3485 0 3807719.383 0 0 0 385059.1909 0 0 0 0 197106.502 0 0 0 0 0 0 0 0 0 0 0 916338.622 0 0 0 1453049.944 3511906.682 525477.2736 0 0 0 413230.7949 0 0 0 0 1426598.9 0 0 0 0 0 983529.7556 0 0 0 521863.1055 0 0 0 0 1631078.586 479809.1848 0 0 0 1064430.037 0 0 0 0 0 0 0 0 0 0 0 270952.2209 0 0 0 190376.9481 0 1987647.791 5679132.547 403538.5426 0 0 0 0 0 829929.1407 301491.3388 0 0 0 0 0 547021.4339 0 0 0 347616.4183 0 985869.7017 0 259858.9741 0 1919346.234 394245.847 0 0 0 0 0 0 0 0 - - - - - 714.8284 24.6 4 714.8507_70 0 0 0 0 161338 127243.1894 105669.8265 786312.4062 145935.3347 1003119.615 284932.6412 0 0 120196.8811 157864.5286 0 157488.1596 152215.6902 234053.3246 1144890.006 0 218854.0917 172809.3756 155459.5537 156758.5476 139985.0963 0 0 383333.9413 0 0 120530.0477 160902.6724 201223.0731 180188.9776 0 204544.8279 184762.9661 416911.3398 1037017.6 0 193818.058 188402.0043 157481.4251 955082.3792 113779.5487 0 0 0 0 0 0 255376.3023 241829.488 198250.6786 182115.9472 290016.7063 0 913490.5455 1626573.202 0 237461.418 258356.8524 251263.2816 1824836.028 251575.0085 0 214946.9942 199541.5004 0 0 273123.5333 240284.9149 228943.3356 191181.9854 255856.5477 258867.8162 175736.0385 250745.6117 763138.0395 203140.745 1349425.958 239206.526 318380.173 253365.7614 0 317832.4337 306714.1036 213950.8095 258309.2605 245107.7037 202565.7485 283036.7071 238542.1865 0 0 0 0 0 0 147077.8672 133646.81 551131.3954 134138.3122 263044.028 163644.7953 0 910979.7549 148855.1832 732902.9628 0 1173732.903 167001.2249 145193.6085 623950.1349 680369.1171 614495.8078 833467.2193 427003.5617 0 123974.5936 133449.9422 152550.4591 160613.6981 1694979.512 133302.4581 145481.2357 165660.8553 170277.5726 0 725000.0543 114932.0206 419031.2489 608713.0657 150234.0922 1043421.751 729902.3969 189960.6848 173557.9245 231086.3737 215086.6919 131259.7042 0 0 0 0 0 0 138066.942 136798.3384 261731.896 154164.9507 715523.1783 673200.2979 611337.7629 214116.8732 414111.5295 2398135.422 433194.1477 244582.4338 265023.2516 203972.2838 0 0 0 175981.3094 632879.7456 150057.9816 199061.6474 208944.5777 629435.2095 700547.9145 0 164792.3957 168391.6536 161223.5811 395585.7557 167068.5217 0 201378.8142 219714.0276 0 540443.942 164056.937 218829.8202 158651.6917 201405.7893 0 0 0 0 - - - - - 714.8507 70 4 714.8686_59.3 0 0 137937.5827 142753.4258 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1066722.708 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 117107.0697 121058.3625 0 129354.9448 270133.31 298802.5026 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1094157.894 0 0 0 0 954304.0156 941600.5321 3739525.549 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203442.0744 269078.1069 102883.6184 293221.3516 309272.8518 286900.9914 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2022589.564 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1499227.213 0 0 0 0 0 0 0 271779.4654 313581.0671 0 509641.9907 383539.2418 342899.6753 0 0 0 1110946.868 0 0 0 0 0 0 0 0 0 0 1306823.288 1082313.655 3956413.641 791988.8765 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 418465.8162 419601.4098 235146.933 0 - - - - - 714.8686 59.3 4 714.9934_24 0 0 0 0 0 0 0 234743.7666 182774.4566 240423.9926 464912.4863 122736.9458 331740.8883 0 364851.254 111650.7769 454160.1709 0 256913.8189 224411.304 171018.4375 250238.1749 0 367787.5088 0 0 0 667112.5004 0 486188.2623 283801.393 301259.3521 0 299773.2249 1460547.433 0 134337.8237 0 410148.4914 263179.1816 443141.7155 178604.6434 326079.5193 259490.5061 0 0 0 0 0 0 0 0 0 0 627603.0445 0 0 0 0 276761.9713 0 269968.1118 202299.4024 0 331669.0784 0 159980.8319 159939.6834 262413.005 104633.92 655071.6052 0 0 0 734042.5975 171686.3701 685028.4398 0 447670.8169 395688.642 317094.5215 52318.44226 488190.9558 273809.2033 231970.1339 487496.5143 798073.5375 0 91870.38117 915165.7112 0 0 0 0 0 0 0 0 0 0 0 0 283746.4198 330140.6154 197134.9742 131050.1245 744636.1621 1471420.696 894597.2296 375296.2388 416441.8027 167285.5353 345380.3512 169141.6706 458209.5239 149852.3341 464891.3158 182283.2663 395582.4708 216553.1064 0 0 410712.4431 183873.7707 289875.7846 0 133608.3197 813663.2972 354241.4983 0 116456.0081 226511.5604 572678.0942 446494.3616 440531.6929 0 238803.7605 472193.4602 107950.731 376825.5447 0 0 0 0 0 0 0 0 0 0 571009.2053 248782.2873 199937.4878 132667.3534 0 201686.9061 0 1023943.915 387638.5613 851093.6121 334043.6161 88188.57386 0 0 0 346389.1032 86822.02701 0 0 419879.2521 351688.6271 675571.9893 0 209416.1427 190811.131 501767.1733 187504.5141 1088855.204 121208.4912 426939.7965 172396.144 418550.9611 363318.6996 116005.861 152594.5415 0 0 0 0 0 0 - - - - - 714.9934 24 4 715.0533_52.5 0 0 0 0 0 0 1366832.941 1260295.793 940973.5311 0 1133318.571 1316161.321 1036909.878 1662922.388 2685274.752 0 0 4827452.449 836477.2197 1421694.459 363423.3118 0 988637.0621 1565267.359 0 0 0 2213614.69 0 0 478780.7346 1249192.987 613231.8728 1058657.659 0 1311812.712 2379421.916 513961.1816 1588178.492 1112700.539 210167.1666 0 0 2534299.245 0 0 2067306.476 3035552.696 0 7485112.903 2037296.727 0 3439067.614 1801377.881 2190905.262 2018408.377 773317.1855 1278285.957 1771962.836 1317455.676 1731196.691 1349727.698 1322524.757 1480688.738 962450.0729 2448265.348 1185513.889 1150392.804 1673499.461 1053045.507 1471412.636 845563.6871 0 1542310.457 877550.038 529546.2236 610850.277 2014704.893 887459.826 649108.143 833763.618 1877225.821 1805588.586 303538.9388 1760237.391 397905.1131 674794.7391 0 550362.781 334768.2768 836547.881 0 198003.7895 136750.4132 325844.1471 210645.7267 0 0 0 821297.5417 0 0 1348121.2 1363858.515 0 379419.3643 2001943.051 0 1395255.285 743579.7723 0 0 0 0 1665663.469 882145.7271 535217.9421 1365385.248 0 1385649.293 1116492.983 0 0 1673150.795 562522.7846 629714.3013 983100.0986 357366.8602 0 0 1429634.696 0 313374.4221 566377.3762 1045763.948 0 0 0 216893.3094 992597.741 772799.481 0 6460908.872 0 0 0 0 0 0 0 0 0 0 1207398.349 0 0 1024036.725 0 0 1593660.911 0 0 0 0 0 0 1144518.096 0 958074.2937 0 0 1485058.417 5379144.322 1150953.777 0 0 0 840950.9892 520441.154 1138395.071 0 0 0 0 0 158615.9218 0 0 0 0 0 - - - - - 715.0533 52.5 4 715.0635_50.5 3544173.488 5983035.383 8396432.69 6619082.087 1694573.013 703140.4575 6811720.393 4218288.735 1628138.913 1980889.126 1710960.056 1465030.909 2368486.236 2735790.41 3045051.012 1879465.258 5012909.686 7232994.122 3203034.066 4051606.583 1948069.722 713317.7139 3303808.277 5023284.468 691646.9379 1895817.017 3974504.353 2187273.993 887481.6365 1790057.265 2256657.837 1436739.035 2461905.633 1301273.594 1524595.188 2176539.444 2447613.195 1073539.665 3123901.227 1473659.091 1907400.478 691269.8743 565838.4748 3140058.919 1117548.17 1353165.149 594243.1215 9287752.798 3839065.375 8454215.618 3842857.072 4092667.725 6496462.713 5976245.636 3991295.358 5383260.755 3571712.231 5100953.226 4505984.102 4918420.597 5970479.766 2935480.368 2939024.458 2876486.449 3286743.603 4901894.048 4212002.435 2094683.067 2742239.604 1629682.789 2998647.508 1615136.13 5196401.468 5170508.062 2326973.806 596685.9701 1774620.823 4212242.77 2339332.574 2288785.058 2115107.524 2017579.9 2665181.52 653554.0249 2637302.315 961164.693 2375356.129 1476482.879 2064551.924 880282.5416 2927889.752 2152582.729 705199.6841 750989.6191 568679.2918 472290.8507 118482.3305 1458835.284 1271007.791 1406752.493 8548999.999 9511126.263 1756150.82 3951951.371 2348911.52 3135579.289 4114433.009 952058.5767 1741218.864 1024810.549 2176741.572 7104712.861 0 2865683.914 5772678.195 1561117.192 3199607.448 3587226.028 2671781.524 4239840.165 9630287.838 10869933.82 2562027.234 2628213.934 0 1367846.059 2722144.428 1774796.432 2595637.56 2554768.145 425973.2285 2309921.838 2419660.118 4061889.152 2298603.54 2795132.352 1878455.136 2667150.416 985085.919 1227852.747 1988434.294 1674825.275 1631665.305 1204630.951 2902193.639 771495.8669 1439854.191 1166575.75 5506430.222 5689948.562 1743398.412 7351255.557 3840468.562 9647724.906 1741650.569 1740103.815 2319017.53 2432202.585 4797254.93 3346435.283 1602568.526 289594.4973 735366.1719 2960013.635 3181489.133 2102152.403 2426519.378 6033048.598 5519888.232 1890389.499 3335663.712 2444987.762 6590100.146 2492220.281 933961.5584 0 1966421.207 3906296.641 436805.0151 1787886.068 1781714.541 1853732.353 1574586.736 1691080.246 1237715.836 1565014.089 1596593.741 8425081.093 5382751.588 2347031.115 850668.9103 C05071 Chlorsulfuron 2M+H Unique NA 715.0635 50.5 4 715.0934_28.5 0 0 0 0 0 0 0 0 0 0 346576.5987 0 0 0 0 0 0 0 754466.2103 0 0 0 0 0 0 0 0 0 0 0 425384.1948 0 0 0 1227130.536 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 761502.1152 0 0 4197117.197 0 0 0 666109.4903 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 745086.9125 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349170.4684 0 0 2109058.141 0 0 0 0 0 0 0 0 280371.1469 1763863.932 0 0 0 0 3030658.202 0 3802131.099 0 0 0 0 0 0 0 712689.3951 0 0 0 0 0 0 0 0 0 0 0 0 5204555.125 0 0 0 0 0 0 266824.5351 0 0 0 0 0 0 0 0 1951532.763 0 0 0 0 0 0 0 0 0 0 0 139256.4149 0 897165.2817 0 0 0 0 0 0 0 C13024 Cefpimizole sodium M+Na Unique InChIKey=LNZMRLHZGOBKAN-KAWPREARSA-N 715.0934 28.5 4 715.1265_56.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4287863.008 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1156463.379 1287850.305 6428444.606 2492055.597 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2279693.452 0 0 4115247.172 4575006.407 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 573768.208 624985.7418 1480997.216 1553949.139 0 0 653372.3242 563180.8467 2338992.7 8889002.774 0 0 0 0 0 0 0 1053433.631 0 0 0 0 0 0 0 0 0 0 5880877.523 5345924.294 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3335960.287 0 0 584780.6898 2358668.031 896267.7643 870232.1609 0 0 0 0 3929807.433 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6065976.653 5188189.665 0 0 0 3560831.939 0 0 0 0 0 0 0 0 0 0 0 1976973.236 0 0 0 0 0 0 C01212;C04581;C09967;C10021;C11620;C17788;C19588;C19589 UDP-N-acetylmuramoyl-L-alanine;UDP-N-acetyl-alpha-D-muramoyl-L-alanine;Tomentin;3456-Tetrahydroxy-37-dimethoxyflavone;Taxifolin 3-O-acetate;Axillarin;Quercetagetin 36-dimethyl ether;Syringetin;35-O-Dimethylmyricetin;3574-Tetrahydroxy-35-dimethoxyflavone;Eupatolitin;Aflatoxin B1 diol;Aflatoxin B1-23-dihydrodiol;Aflatoxin B1 dialdehyde M+H-2H2O;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na Multiple NA;NA;NA;NA;NA;NA;InChIKey=JRZBEIPOZPNWID-SPYPQSCCNA-N;NA 715.1265 56.6 4;4;4;4;4;4;4;4 715.1587_24.3 0 0 0 0 0 0 0 0 514081.8952 0 0 363733.8334 0 220252.9348 260548.4706 496982.2281 0 0 0 193291.2155 727902.2702 341425.0985 0 829849.139 0 0 0 511985.5135 819073.1438 2199321.233 0 311249.9562 0 428821.9975 0 3378442.055 1573206.358 1051008.678 1026472.766 511400.1839 0 0 1060442.599 5321183.901 0 0 0 0 0 0 0 662170.6479 0 0 4516686.421 0 0 0 1158819.582 0 0 0 0 0 0 1872550.166 0 0 0 2713802.38 620896.2341 0 0 0 0 414930.8637 580446.2344 458980.5604 1128263.011 0 0 224750.6986 335970.7164 925255.158 1006465.46 2407635.345 922506.4988 188372.1236 204259.9981 483240.6452 545057.0176 1228787.832 0 0 0 0 0 0 0 0 0 0 660579.0274 716194.8274 0 475397.7846 732473.5158 1671165.015 3748242.211 0 1666901.976 0 444874.2563 0 486145.1519 0 4023598.162 255717.0024 0 570063.1901 0 0 537009.3205 0 702393.5752 387886.9969 0 645706.0309 465538.3111 1673074.621 0 0 235102.9799 901202.5131 1166354.749 1347576.977 0 646284.8734 0 495099.2564 0 0 0 0 0 0 0 0 0 0 0 0 0 0 488410.8732 205723.5582 4870687.902 4157327.968 0 474784.8711 0 358984.8861 0 0 0 1082692.55 0 0 0 464367.1497 152500.5998 739964.6806 0 0 2264570.691 508161.6302 293543.3484 1998106.473 1221148.632 0 845227.8179 0 0 0 0 0 0 0 0 0 0 C01926;C06767 Indomethacin;Indometacin;Hemine;Hemin 2M+H;M+ACN+Na Multiple InChIKey=CGIGDMFJXJATDK-UHFFFAOYSA-N;InChIKey=BTIJJDXEELBZFS-HXFTUNQESA-K 715.1587 24.3 4;4 715.2491_23.9 0 0 0 0 0 0 0 668104.4957 502843.6155 0 0 287853.9084 0 0 950246.4008 0 1172859.66 0 500540.2379 310331.8454 0 0 0 260850.4684 0 0 233388.7536 806369.3225 437533.1346 0 0 686439.5948 0 0 215557.2746 0 0 183382.9305 0 0 455856.128 0 0 335079.9204 0 0 0 0 0 0 0 0 0 0 713905.4563 1045801.057 0 0 152182.5704 0 125100.3071 128565.6816 0 0 2423933.63 157590.4586 1454931.547 249072.84 0 0 0 0 0 0 0 888374.3851 161028.7459 365050.0554 0 0 0 0 360592.6107 848230.4942 339835.6169 0 436325.5531 0 0 0 732412.018 938728.7721 0 0 0 0 0 0 0 0 0 0 2049920.985 920625.0216 0 0 0 433517.867 233867.2113 0 0 886612.8751 602115.1112 0 0 0 1089065.188 381146.4575 534899.3847 259790.2607 0 0 129117.5255 599154.3735 0 0 43355.41545 693336.3317 209308.0811 68893.92378 813689.9749 347102.5521 0 745677.1267 788877.6312 0 120039.6085 671474.4255 0 0 0 0 0 0 0 0 0 0 0 0 884506.8568 29195.78469 0 0 524464.7255 0 1805824.817 0 0 0 0 0 0 0 942058.5573 177491.7173 347581.2527 0 0 0 2197470.171 281700.5528 1034459.762 0 344056.1515 323324.5511 0 1712383.775 1369364.986 187612.4326 528142.2635 974648.9247 0 0 0 0 0 0 0 0 0 C09771;C11671 Aucubin;Deutzioside 2M+Na;2M+Na Multiple InChIKey=RJWJHRPNHPHBRN-UHFFFAOYNA-N;NA 715.2491 23.9 4;4 715.2998_23.7 0 0 0 0 0 0 0 0 182769.0488 356573.6554 165893.998 0 742091.1086 0 544015.0761 0 372251.0565 0 220475.1836 483714.8713 1171029.603 367320.3356 0 1211364.428 0 0 984196.2607 0 0 0 2014305.813 0 0 914449.6936 408322.871 0 178129.1479 178522.6362 0 393638.2236 292716.1932 168987.2653 0 0 0 0 0 0 0 0 0 0 0 0 474402.2326 580666.865 0 548590.1442 390526.9596 331668.6565 651779.9746 0 533465.185 361949.9592 1729401.712 391408.1811 195222.5152 341800.606 0 0 2074636.591 894999.696 0 0 0 302565.2084 373321.8088 294100.6809 919220.0522 450012.6611 339869.8156 289171.7416 397228.755 1275893.31 1093203.219 0 325842.2975 444225.0625 682699.8121 251429.4886 179252.9256 156251.3538 0 0 0 0 0 0 0 0 0 0 0 186993.5312 0 1170344.933 269253.7595 923505.7563 0 707866.9628 407260.2999 0 408570.6719 1136785.805 2482404.796 0 259869.986 0 323187.1911 0 0 0 738249.0178 193254.7996 0 0 0 981298.1698 715232.4794 836883.4767 0 612877.1396 1001073.163 293746.9893 0 0 0 304400.9565 0 658043.4873 0 0 0 0 0 0 0 0 0 0 203843.6352 65654.92265 906728.7332 95859.77846 447109.035 77413.54344 0 0 519312.3936 1257017.149 0 0 0 1240394.003 1317890.633 673791.7202 0 0 0 1288946.718 833955.2269 460029.1399 196804.2461 243210.2047 131061.0481 0 277961.3236 1022559.959 0 603481.2866 441191.131 2166693.761 642814.3434 1022356.288 80485.89798 0 0 0 0 0 0 C12414 Urdamycin G;Aggreticin;OM 4842 M+H Unique NA 715.2998 23.7 3 715.4997_25.5 0 0 0 0 0 0 502505.4965 3025256.508 2423189.384 0 6450077.216 2562599.101 8154010.119 3039935.954 5300142.657 2562985.532 3185167.553 0 2365544.923 1875172.663 5338076.08 3809898.769 0 2944082.733 0 0 2496953.294 6194994.76 938255.1847 1606352.224 6462413.242 1980349.316 0 3533451.943 3719363.515 488407.5125 0 1424079.291 1683667.787 2442623.777 2609638.706 0 1356630.284 0 0 0 0 0 0 0 0 0 0 0 807014.6454 3529990.929 0 4579382.378 5429877.573 3834676.079 6400649.225 611634.9991 1530778.183 1192237.804 4790711.979 3605620.702 2668007.86 1798355.91 4033087.344 2343222.382 8603490.416 3834676.425 0 0 562885.2301 2258049.181 3804756.173 7037002.568 692770.0115 3742016.257 817377.0327 2283600.727 4360472.092 1436012.366 1752007.273 2328641.963 4240228.427 2998027.088 3936082.806 1775952.311 3353881.606 2350728.852 0 0 525716.1913 0 0 0 0 0 0 0 317618.151 5046810.708 1430831.905 4624691.162 1352724.189 5151644.591 3464024.363 5194923.9 1517695.33 2972275.233 2972514.802 3244643.522 1235543.429 7351265.16 6693347.955 6648707.978 1947793.035 2232052.454 0 0 3310205.359 2129278.577 1004738.72 991323.3735 2860881.42 2434390.415 6682748.053 2497815.13 3069398.119 3667869.547 2007382.444 2794590.824 3344143.648 0 2270326.02 0 5299721.235 3926841.129 0 0 0 0 0 0 0 0 0 0 733716.7934 2654752.785 992460.857 1059383.754 2647770.39 1321518.629 9817371.218 0 2808251.055 3998695.78 3230592.478 1659163.28 0 1841179.755 1425992.431 1669835.277 1467446.893 0 0 4119492.763 5649021.171 0 5110802.518 5134079.871 1602208.665 6882578.584 1729371.194 6619651.438 5582538.181 2887000.049 2992172.666 2851772.384 3261932.81 2993909.138 1911394.43 0 0 0 0 0 0 C15940 (2S)-Deoxymyxol 2-alpha-L-fucoside M+H Unique NA 715.4997 25.5 3 715.5355_54.7 4089922.081 2371596.95 1001731.829 0 3356836.494 2805002.266 5731731.338 2042385.589 2425503.633 2526663.487 1970566.48 1408483.121 1615055.137 2135354.892 3199985.472 2381139.902 3197951.635 3091651.512 2926889.748 3021197.178 1886033.271 2488564.012 1677390.301 2047190.851 2493122.777 2257241.423 3245235.26 3264009.949 2227308.705 1573132.581 3321128.705 1919647.264 2198429.547 2770151.982 1786719.766 1957070.061 1616521.746 2078755.778 2696144.857 2179526.376 2195413.529 2162993.952 2698941.026 2171209.247 2484202.254 2011564.911 0 0 0 0 0 7769815.065 2793480.944 1362378.168 1954255.645 1466593.086 2713098.397 2858406.433 3060270.324 2503878.635 2691914.788 2400000.287 1619674.663 3132584.123 2745060.342 2432112.269 2278790.632 1913731.045 2603009.325 2194045.656 2491403.664 1940959.119 1968323.442 1463472.316 2142549.699 2406101.523 2261094.371 2440514.343 2953448.005 2496354.075 2521587.872 3131724.452 3395105.152 2571252.566 2521850.64 2302807.102 2945684.197 2382043.691 2555163.729 2244785.75 2089462.539 2724926.993 1971073.581 1795835.993 0 0 6948710.185 0 0 0 1571775.297 799693.7102 3252178.453 3182217.191 2432435.438 3511181.228 2327576.083 2577809.773 2788238.827 1314328.427 2896400.528 2477992.18 3253703.626 2501255.235 2885961.392 2421799.62 2677601.025 3617347.122 3071620.658 3675445.929 725595.0775 1125281.645 2457839.179 2279796.118 2440877.01 2094810.317 1971316.108 2559678.042 3233878.137 2916456.944 2737845.786 3388400.874 3407059.434 2559168.773 3086901.36 5896968.421 2971834.675 3458802.916 2586027.442 2885420.514 1908438.954 2294907.357 0 0 0 1091277.292 1440622.613 1216297.862 1950141.929 1845248.565 2065284.239 1774421.087 1770598.443 1896929.445 2030150.428 2067228.423 2048236.672 1986432.96 2077841.602 2210518.386 2191009.964 2223081.083 13194994.39 7804829.483 2824035.71 2100008.051 2123540.762 1801030.426 2045320.052 2118329.833 2001954.085 2095693.339 1899437.614 2008413.593 1986069.759 2456419.276 2039069.243 1957989.034 2066095.119 1926275.266 1961647.885 2030065.607 1950971.734 1975143.962 2041701.977 1898371.754 1802757.825 1284931.338 1426655.458 0 1627543.675 C11328 Leucyl-leucyl-norleucine 2M+H Unique NA 715.5355 54.7 4 715.5733_36.6 0 0 0 1078499.892 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 883352.9501 4752043.591 0 1307955.377 1306323.268 2115053.892 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1043763.743 3718370.614 979329.128 1039209.671 2057514.276 839755.4259 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 714406.6683 809451.6398 3719213.443 1300767.25 929784.952 691617.9429 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1189238.939 981522.4369 1426304.19 2099046.665 C11307 Cetylpyridinium chloride 2M+H Unique NA 715.5733 36.6 4 715.7013_24.3 0 0 0 0 0 0 169721.1665 316516.5758 555589.7894 269449.9847 541388.61 757692.5177 1188544.974 1427448.012 553129.6236 378612.9163 573901.079 400698.2831 554406.8374 1349594.09 290009.5306 392411.8633 0 666625.0086 0 0 623040.7142 955391.5565 205749.5715 0 924074.9914 614921.2316 0 243656.3804 698850.3743 0 590257.6917 303170.9499 165328.9899 324220.874 1210017.997 304931.3464 227093.6145 514703.8341 0 0 0 0 0 0 0 0 0 0 896357.925 237247.0098 0 142807.8694 916936.023 509992.8962 243055.2941 910203.8996 795333.2563 352046.7141 361770.4288 778014.7209 556087.2405 169879.6924 452454.704 150980.906 1009854.784 336615.9528 0 0 220888.9622 323023.2539 1247027.061 614647.2437 214222.5163 194617.7877 1153124.952 243054.9313 409054.5879 408904.7271 521774.9286 1050075.167 1085419.812 417944.9967 657459.5282 376664.3402 540478.4968 845051.1108 0 0 0 0 0 0 0 0 0 0 388470.4105 642821.4261 326254.2117 287439.1513 799890.7404 822776.6611 1016276.85 432815.793 376756.8789 293052.0156 1058611.423 286047.8547 530962.8457 400804.647 485406.7461 646070.9635 362978.3042 563692.7339 0 0 603506.6433 595821.8823 1133031.34 424142.3145 442451.1703 536197.2677 714034.4183 298448.2441 172868.0043 594386.4838 1890359.48 443588.5828 239944.3548 322647.9851 1400208.567 830695.0431 571627.8031 669920.5709 0 0 0 0 0 0 0 0 0 0 478948.3668 374571.0234 152460.0174 240443.9331 665893.1808 87590.35893 0 0 546302.3951 250265.8758 350892.8677 596248.438 0 513380.9655 675943.8997 1048951.903 299757.649 0 0 1009329.666 269922.8906 1161667.591 475309.9416 1206869.075 611768.1186 504831.2407 611025.0067 2513283.635 81852.90539 1321524.929 503366.352 392573.1044 872785.4928 322321.4651 0 0 0 0 0 0 0 - - - - - 715.7013 24.3 4 715.7468_23.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 693367.7297 0 0 0 0 0 0 0 1270848.712 0 0 0 0 0 1558058.325 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1173993.566 0 0 0 0 2392701.72 0 0 0 0 709865.5211 0 287691.6628 0 623516.328 0 0 0 117624.3603 0 0 0 772344.6971 0 0 163418.2622 763133.1864 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 381437.2476 418752.4445 871050.3865 0 0 1429884.368 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736453.9774 0 595263.3769 723207.1855 2898245.671 736802.6343 2429466.708 525877.2994 880889.8795 414393.8006 567111.9876 0 1500129.909 1423488.736 0 0 0 0 0 0 0 0 0 0 0 0 586057.9146 354348.1834 1500133.585 1358356.763 986096.7087 166909.2215 339246.0033 0 186938.3863 244780.9498 1080625.338 668801.8732 0 1174973.278 953460.0357 864363.0441 0 0 279201.3999 803124.4902 791523.2465 439903.7812 1014948.026 2001205.833 1493630.586 1309141.974 606866.4172 513654.3272 1119648.201 1951546.317 1126030.741 0 0 1470565.289 152176.6337 3550769.451 0 0 0 0 0 0 0 0 0 0 324930.4424 218894.0073 326645.7087 306504.41 331914.9488 472008.9216 3414874.75 2301883.455 600630.3381 452862.4003 498104.8421 381396.5197 0 386995.0873 1300668.497 367242.2319 952829.5703 0 0 664098.815 425206.5908 772186.1859 387392.2508 500086.6961 633004.5455 618811.0736 337231.7534 1153027.625 417424.8128 296450.6347 583093.5352 978807.0327 1402586.3 411373.7031 443078.0438 0 0 0 0 0 0 - - - - - 715.9945 24.4 4 716.0268_49.9 4646739.213 5913875.421 3804124.935 4399869.749 3427979.693 1355613.27 4575204.381 1158721.711 2148258.576 1196330.029 610801.4771 4136983.465 1068579.248 1795911.756 1691750.921 1164339.547 1169514.212 1618801.189 969828.5846 1394098.185 1008691.008 3037972.813 1255121.245 1024486.937 1822663.997 1202072.695 1873722.452 1230469.08 1842508.332 944032.0622 2465579.306 1621610.107 3193958.488 937591.9226 2167842.577 3942260.198 2826813.222 1537656.73 1447440.249 897801.3918 830869.9744 1145884.357 1580809.563 830340.489 648556.4357 1160473.747 459008.5291 643320.5159 334421.4352 4102293.914 550590.6662 3624091.121 2060031.881 2056593.734 1824056.333 2030168.675 6330740.335 1979768.103 2162431.447 2037225.535 5391919.446 1384370.797 573770.8666 1324918.107 2366779.984 4096320.452 2010065.899 905569.2624 1225758.476 2328311.152 1466856.771 2338152.016 5029181.422 1583669.633 2556329.47 318991.3896 1264961.063 2214807.989 1023696.154 1091366.663 1924758.166 1086550.877 1371301.489 1016608.106 1312215.267 1286365.558 1378812.638 745823.0668 1282927.001 937469.9949 1431537.59 1577195.099 2327489.575 392719.8979 573250.0969 4865332.473 455253.0897 246413.8559 398418.3237 482102.4672 2604674.57 2894728.95 1144427.578 1890424.331 1318983.111 2697001.82 2045389.958 1703586.607 895652.7 762377.8056 1745613.928 4381395.665 442609.5477 1632481.849 4366582.482 863001.53 3121634.665 2075074.854 1275239.67 2272396.821 3952192.941 3204502.231 1945398.129 1656103.501 892192.0476 921972.9786 3060988.578 612383.812 0 1672743.045 225936.9086 1318992.772 656308.5259 2057936.385 1674527.923 4173116.671 1103970.904 1611443.469 250859.2883 585574.2687 2714894.359 3166105.468 2531101.327 1096073.911 8403421.837 1240369.895 1319081.033 452563.9008 1895233.359 1987405.14 947587.0726 2486278.46 1675671.149 2637374.454 955664.427 1120922.947 2140275.039 840735.2625 1884914.409 1199925.008 381217.1656 66933.7059 584308.4913 389967.6906 372855.1148 2557035.047 1281744.975 2064654.052 2886697.651 3008261.661 1818804.637 1351577.596 5930372.086 2784214.53 1180906.73 3443658.391 1314988.391 2450976.443 0 2571788.066 1701370.627 2006502.289 4304194.821 1892661.751 853122.1536 1516157.41 1136395.145 1240894.664 7325946.59 4305143.694 1058561.101 - - - - - 716.0268 49.9 4 716.0993_24.2 0 0 0 0 0 0 0 468928.8861 453084.2089 342380.3212 407994.9513 114012.9607 270760.0053 1128188.446 607957.0483 593174.3426 452282.1314 345318.3208 305283.1934 819514.374 516433.2304 737091.2716 0 187877.7916 0 0 805054.0619 1113024.233 286470.3085 0 1191356.479 365282.2391 0 126297.5074 492780.2763 0 514935.0641 235318.3343 629792.8281 693251.7446 364369.7457 0 289250.4967 193872.0192 0 0 0 0 0 0 0 0 0 0 307745.3478 296182.3982 0 689695.2445 661347.39 2215363.49 415250.367 508077.3475 388983.5442 0 418747.987 733904.4228 674468.1107 275173.3364 359747.5743 262533.2721 552976.9172 616413.1478 0 0 364012.2958 383942.8832 484205.7622 374811.5432 547145.2465 356802.222 441275.8417 350302.3686 658344.1368 301390.5298 490887.7031 510674.6148 571884.3249 272360.5555 442434.5388 382342.7345 495558.977 575823.1699 0 0 0 0 0 0 0 0 0 0 526338.8156 965951.8617 0 62155.41141 440945.2721 680025.5882 590935.9398 189066.6433 443051.1494 168856.6625 689296.5479 265858.5318 976376.9106 752446.0283 637777.2003 1389055.729 374454.3008 520232.543 0 0 510435.5333 329434.7568 403703.0816 235787.127 1215930.94 394443.5286 127279.2566 1017053.858 267667.1641 300852.9323 261196.5482 1460692.462 319908.1529 0 0 411019.1349 393220.9992 561511.0263 0 0 0 0 0 0 0 0 0 0 354426.5189 433158.4704 222825.7096 201785.1976 462010.1447 272273.4905 0 0 896452.2314 285856.4952 191708.2917 294734.6524 0 129385.1176 282704.9559 564627.0736 971683.0588 0 0 340003.9982 640715.3561 1356076.483 691965.3303 513591.3124 0 667884.6818 282074.226 709881.8899 407381.1523 242912.2877 527212.9086 527998.909 485814.4719 183723.1661 112368.0717 0 0 0 0 0 0 - - - - - 716.0993 24.2 4 716.1637_23.7 0 0 0 0 0 0 310841.8128 0 326915.285 0 598453.6489 115692.7854 324926.949 459785.1295 229438.5879 166231.9507 1914794.075 1033403.844 1383010.654 0 0 398120.7938 0 502045.2711 0 0 0 165908.0741 0 0 179426.37 1264635.242 0 154922.6416 236416.02 0 134640.1266 134742.2255 1261036.764 512002.2773 211290.683 618763.2099 0 0 0 0 0 0 0 0 0 0 0 0 1023567.428 0 0 0 213466.0718 0 912226.4248 176514.7367 0 0 0 0 342980.4115 0 512958.8409 0 1806033.316 0 0 0 0 163911.6366 413988.3344 0 923755.8428 0 0 298898.1599 437364.7536 474323.4427 524570.7869 331507.3741 0 0 0 645210.4981 644012.6152 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420982.5115 1252058.022 1110315.799 239638.7204 0 512655.3258 764392.669 651855.8898 1967973.6 310899.7028 258116.8444 0 0 309629.6883 0 0 0 836188.9091 1140040.202 0 0 933283.7334 808367.2467 413509.1152 632678.5406 419909.7144 977318.2912 715055.0836 0 410405.1424 951987.761 446666.0771 257256.5856 0 0 0 0 0 0 0 0 0 0 0 0 399368.2997 270290.5314 304789.8937 413297.0208 364444.2783 0 0 0 328866.5628 359737.3899 346639.2961 0 323958.2398 297165.2052 279624.4122 0 0 0 286429.5136 969237.1634 341006.2926 385733.7893 532282.2357 0 666337.9574 261336.9553 274072.951 1267302.81 383146.6131 341898.0282 406970.9078 420754.4605 264631.5738 304243.6959 0 0 0 0 0 0 - - - - - 716.1637 23.7 4 716.2996_24 0 0 0 0 0 0 0 439011.2509 257708.9364 248750.19 676582.3489 306038.1842 229784.0747 220602.1861 0 476308.5715 249843.0521 201077.486 236393.0218 140820.3393 518333.6873 1457466.56 0 284024.4033 0 0 0 571160.0526 0 0 342618.1925 753276.666 0 0 259393.9275 0 159291.5553 544500.6357 78876.49996 126947.6028 437479.3966 252112.1507 130940.0982 515373.0423 0 0 0 0 0 0 0 0 0 0 194877.8749 130374.431 0 326348.298 237456.1197 0 131440.352 319089.1116 415738.8439 465626.9229 105464.9843 247107.6696 200471.3116 346078.4282 289533.6399 118697.9624 1213387.174 261432.389 0 0 349752.5451 255242.7649 127650.3741 496746.3521 352186.6186 361637.8946 423881.0564 71054.27594 206004.5005 214004.204 547363.031 246308.5599 133836.6879 183341.7635 463489.2879 264739.0611 169679.1068 262558.5576 0 0 0 0 0 0 0 0 0 0 0 290541.7955 0 0 370175.5471 376485.1888 510619.4359 678108.8166 441614.1581 0 260977.576 550132.5202 182575.36 414174.4328 58802.21741 1167410.933 187986.0408 307777.2911 0 0 228673.64 94894.61213 180062.0889 263437.646 262734.8468 229608.8868 0 327400.0122 913500.4406 163788.577 264913.0878 180297.8104 634171.3167 467962.3074 279484.1669 554554.7532 971265.2965 264447.1014 0 0 0 0 0 0 0 0 0 0 157216.6277 1003427.947 177916.6335 146232.9691 253253.6508 0 0 0 1042252.712 440165.5011 254621.8612 167284.6869 0 633508.6248 236498.4272 240510.1075 280882.3607 0 0 240485.6003 174982.3885 800138.5274 565783.4233 297207.6037 252145.5262 374065.7256 306679.8721 464074.8512 148615.5805 207583.6392 335698.2087 272461.1437 196400.3901 163778.2752 129729.2207 0 0 0 0 0 0 C09208 Haplophytine M+ACN+Na Unique NA 716.2996 24 4 716.3312_23.9 0 0 0 0 0 0 0 63987.6962 338073.6086 401193.2433 0 74782.15226 181473.7276 0 112557.1297 0 243577.1679 111381.4694 207486.4831 0 0 889806.1271 0 65654.86494 0 0 0 207073.905 195384.1919 0 189795.9257 837069.1731 2668873.437 549822.5005 30970.20991 0 280655.1506 119484.268 0 396914.9528 0 0 0 0 0 0 0 0 0 0 0 0 0 0 61965.42197 101656.4183 0 0 62462.98325 627726.6885 210174.0195 0 447392.7858 0 138141.8105 370891.9949 53704.9307 40768.33741 147063.0112 0 268724.4553 3113984.401 0 0 0 88088.33616 293609.0127 302975.0154 65823.34818 301460.4161 151034.3024 485194.4562 308323.7315 0 317565.0056 260844.643 112675.8179 0 294263.2287 1397163.407 210036.0335 130977.9021 0 0 1168970.278 0 0 0 0 0 0 0 32852.57699 405469.8627 140281.9218 0 83417.76457 152900.1092 510209.1234 293987.3444 0 232234.553 193470.5796 38154.98005 315929.7089 0 0 294174.8609 110028.3801 203069.4287 0 0 169628.6935 99880.77383 974345.6101 218688.1735 167538.7209 105150.3102 0 0 0 0 222791.8209 0 1669715.466 21889.46469 535325.7695 0 172881.6205 0 0 0 0 0 0 366980.3113 0 0 0 0 75603.84792 147055.2649 80649.87109 103263.5886 114753.3911 167422.1048 2401514.344 0 256142.0056 622768.2003 88941.0569 186944.1438 0 178684.2833 148124.7437 157630.9384 119519.4506 0 0 71349.30389 151618.6429 0 0 189397.5327 98869.60288 256519.4803 108136.979 273501.9122 124043.1564 173208.5439 82199.2455 157129.7337 98263.12954 126587.8699 0 138677.5663 0 0 2621929.892 0 0 C09461;C09656 Hernandezine;Thalidasine M+ACN+Na;M+ACN+Na Multiple NA;NA 716.3312 23.9 4;4 716.3404_38.8 0 0 2465310.9 2184714.836 0 0 0 0 0 1097589.575 1222620.521 0 0 390033.213 1106224.291 0 509849.0062 0 0 413033.6245 1580690.073 0 0 128483.6464 0 0 0 0 913258.7425 0 0 0 0 596519.7818 0 0 0 277187.6278 1223395.243 0 98852.55329 316702.0354 677457.616 497954.5749 0 0 4246448.621 3143780 1938888.744 0 2349606.494 2154878.592 0 0 0 504547.6396 0 0 0 0 209130.5384 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 756559.1287 0 2224465.978 0 0 375548.4684 0 0 0 0 0 0 0 458898.5315 2125401.32 0 1313886.638 0 3627812.444 0 0 0 442448.7596 0 0 0 0 0 0 0 0 1666976.266 0 0 0 0 0 0 1257852.727 0 0 0 0 0 0 0 1171540.773 0 0 0 0 0 0 1256373.666 1128436.17 0 0 0 0 0 0 960075.2394 0 0 624430.795 2689890.755 0 0 0 1011158.392 0 0 481267.9084 592955.6588 0 0 0 1758820.434 0 0 0 0 0 0 803024.1244 0 0 0 0 0 0 0 0 2022187.1 0 0 0 252630.7856 0 0 692928.252 2108192.849 0 0 0 0 2016193.835 0 2026112.254 0 C09101;C20070;C20599 Gnididilatin;Penitrem A;Pennigritrem M+ACN+Na;M+2ACN+H;M+2ACN+H Multiple NA;NA;NA 716.3404 38.8 4;4;4 716.4978_24.7 0 0 0 0 0 0 584732.1773 650809.6469 803094.3206 608973.5801 719459.0629 611686.0782 1513776.987 761056.3428 1116936.76 676235.0095 720610.9829 588595.3864 1434520.597 1101903.766 572049.5711 696462.6768 0 1207085.157 0 0 747389.5719 1161220.846 876448.4427 0 979111.388 711853.8517 0 583136.2346 1858045.41 2225971.568 878098.188 524812.3867 497836.4207 581306.0389 781663.9533 587034.8083 679853.0842 519511.9224 0 0 0 0 0 0 0 0 0 0 919690.036 889080.9246 0 523705.1931 932327.2581 702970.4037 1132696.95 563601.2202 1200530.303 528126.7071 921087.1472 1495181.846 886597.9135 361605.5722 622028.7825 241366.7494 2247255.505 766387.5851 0 0 362110.4556 803295.2725 1582151.792 488584.6326 661642.538 315632.2451 736438.74 323859.0838 822366.4184 1071500.543 1683351.08 860222.877 1035726.395 642552.6926 801442.2525 342414.6611 1146276.71 1919982.885 0 0 0 0 0 0 0 0 0 0 316772.4601 624033.9066 600542.1434 236426.2521 1349351.982 1458532.485 1973830.409 682761.2912 689008.4704 645218.2493 1558241.969 496258.6546 904348.3454 749069.0967 775060.6881 1891396.044 1009039.459 736887.8146 0 0 600729.4006 1214917.144 1794896.421 390602.9275 1164948.907 829704.1002 733681.6331 769363.5079 626141.1937 774657.846 872829.9078 1387741.912 953037.0526 740234.8988 446757.2733 541755.1603 1241432.614 715585.0106 0 0 0 0 0 0 0 0 0 0 725200.2055 614551.6212 1172034.198 730652.9937 580711.1939 592425.7999 1375957.943 0 770361.8348 448918.1037 909459.7847 490956.3684 0 583343.4893 2446503.284 882127.2585 810966.1227 0 0 1096063.876 828235.8459 1178082.305 829133.4874 1178081.207 933069.7871 696108.6092 695285.3139 1531175.307 1041200.75 830764.715 1563650.891 1284707.414 972873.8243 432340.5411 211641.4344 0 0 0 0 0 0 - - - - - 716.4978 24.7 4 716.5181_30.3 1478675.137 1532878.661 1173232.249 1579696.661 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 779529.6197 0 0 0 1160024.386 0 5836440.873 0 0 0 0 635407.6825 1537085.53 0 0 0 0 0 0 0 0 0 0 1752941.857 1670400.182 3310453.922 348863.6127 1276995.314 1234929.675 0 0 0 0 2174499.544 0 1522551.241 0 0 1029142.88 169690.0955 0 0 4529294.725 0 0 0 0 0 0 0 0 0 0 0 0 754523.1877 0 0 2074119.763 0 0 0 0 4353066.911 0 0 0 0 0 0 0 1976263.835 2121848.822 1251344.743 1327960.611 941083.7518 968906.0957 0 0 0 903331.6749 0 879442.4956 0 0 4818475.398 0 0 0 0 1095036.605 2235319.692 0 610969.1736 632870.1838 0 0 0 0 0 3575451.115 0 0 0 0 3062238.444 0 0 0 0 490997.5437 0 0 0 0 0 0 0 0 1770527.701 822923.407 1799010.217 854159.1132 544501.2075 618882.7388 0 0 0 0 2293207.521 0 1198266.338 0 3045521.99 3911913.762 0 0 0 0 0 0 0 0 0 0 0 0 1130187.652 0 0 0 0 301033.4174 148171.4797 4843208.123 0 0 0 0 0 650358.517 0 0 0 843238.9934 970421.3842 1671539.099 2425788.689 C13889 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphate;1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol 3-phosphate M+ACN+H Unique NA 716.5181 30.3 4 716.6364_33 0 632125.7493 0 0 0 0 484052.4036 476058.7686 0 0 0 0 844829.3361 0 604774.2245 327369.2958 0 418202.2845 0 637395.9525 974845.7203 0 204853.4509 488722.253 0 0 862186.4512 0 532156.6578 0 1912972.954 0 0 0 0 0 0 481606.8235 584495.9055 0 173793.7589 0 1085861.661 191384.8033 23184.31892 0 0 0 0 0 0 0 0 0 1181742.447 414256.5514 0 0 0 1485885.849 564489.9716 387316.3139 1117973.42 2465965.647 511245.4912 515013.0111 635948.8815 427111.8121 220224.9995 278851.9226 410370.0497 1113116.539 0 0 516872.3098 2265050.012 0 484378.4002 340828.3857 0 339166.9151 1871491.658 640151.4806 0 350074.7688 2100708.341 354559.0295 469326.3696 477991.8554 451318.0802 689223.7604 0 0 0 0 0 0 0 0 0 394433.5626 400325.191 0 2342851.391 942697.8146 550441.2679 0 632774.1595 0 0 409011.4759 755898.8439 0 0 0 0 0 0 0 0 418024.4163 401906.8317 0 447178.3094 813681.0468 1451434.927 868314.1856 603877.7692 0 1158498.383 0 0 0 0 0 672066.203 0 864772.7255 0 1100125.425 630492.9164 408247.4977 0 0 0 0 0 0 0 0 0 1605614.786 0 1071338.883 372408.9459 274148.3688 0 0 0 0 0 0 0 0 0 0 526395.5117 0 0 0 96030.8917 0 373868.4032 3463409.089 1386064.226 0 259225.9614 2328948.172 0 729282.783 1376879.915 0 483711.8177 330017.0446 130113.3661 0 0 0 0 0 1313320.123 - - - - - 716.6364 33 4 716.6563_23.7 0 0 0 0 0 0 0 37956.13476 0 0 103104.4189 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 672977.1391 132918.4436 0 74458.61153 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 109946.8601 229518.2807 0 0 159087.7824 111626.071 188655.9856 114905.7474 207027.0317 78643.15003 0 120838.5908 123989.0972 159649.3614 87250.57373 154834.4953 0 111685.4754 0 0 84619.51066 91135.00092 0 0 101332.5289 205932.3096 102801.0613 158333.8299 158586.2986 113214.7938 863418.8988 146767.9281 134513.3495 88442.69144 0 91807.79048 701717.4282 0 0 0 0 0 0 0 0 0 0 0 983491.8827 95220.57687 118779.2799 86151.91187 146378.5303 84355.43918 254566.4443 279207.1827 175446.5405 93693.73837 455835.5278 99371.45039 57643.46249 2565332.962 110315.8923 164509.0961 100587.1367 766799.0712 0 0 75304.26774 196994.4163 106172.7159 182485.4853 245369.4931 69291.84547 289900.6501 67629.72338 70594.29983 161267.888 92303.58293 0 184765.7134 96925.15002 43475.0729 74912.1786 0 77717.21372 0 0 0 0 0 0 0 0 0 0 819447.9283 0 0 0 5950.144097 0 0 0 0 0 0 190046.4397 0 142608.0324 484604.0253 77666.09326 172717.0034 0 0 0 0 84811.40438 816429.7592 0 215734.9255 162087.0089 147685.7667 128477.6396 282816.5446 82374.06724 0 0 0 0 0 0 0 0 0 0 0 - - - - - 716.6563 23.7 4 716.6659_27.3 0 0 0 0 0 0 599881.4261 334676.2671 279238.6471 273169.8309 255898.7588 123415.5953 313628.9913 271895.2898 561259.9121 191674.6703 976865.6852 488675.6959 278028.2957 303779.9234 234422.3952 649606.1645 0 116260.4699 0 0 57965.10794 367797.8532 628708.3755 0 406165.0661 1878190.145 0 204977.2587 422907.0071 0 196604.2642 111323.3582 232600.7962 388709.2319 108540.5042 180467.499 126789.3123 31365.2802 0 0 0 0 0 0 0 0 0 112746.6603 161394.0634 142378.6813 341627.7101 233736.2913 180497.8942 194277.5517 246157.0912 209152.528 345793.7047 1229074.418 314961.7839 496086.3159 300761.5774 190155.7814 293299.0565 163029.532 999841.2414 177658.6317 109370.0296 0 282040.7465 310322.1152 1568169.919 0 525402.9251 431266.4092 827463.1287 127608.1469 263276.1085 473356.64 150551.0178 246356.3792 355398.8842 278160.4026 408488.0586 355684.1177 1105796.521 356923.5136 0 0 0 0 0 0 0 0 0 0 155324.7489 468882.7622 245222.3239 791261.478 239423.4937 458700.4864 427790.3596 906708.4034 409618.1126 117280.1063 294066.1824 292637.4177 618396.3605 347095.9842 0 276554.5064 238892.9426 724295.9843 0 0 1160485.76 771569.1324 319417.4487 237671.279 258436.0708 1879380.723 227109.7057 0 78275.00335 294795.1084 492286.3475 564312.1466 689146.9755 211409.0007 0 212261.8383 259023.0511 167076.5716 0 0 0 0 0 0 0 0 307168.4969 0 130589.9405 112427.5414 116457.6575 130685.806 226330.4483 270691.5123 0 0 580433.2055 394731.5085 285359.2724 260290.4506 0 418118.5759 318277.08 291905.8572 299694.2424 0 0 610590.4298 279891.5165 402101.5093 489170.6425 399249.5114 415271.0289 235204.1676 610960.8814 356584.9239 169777.5214 235694.451 311946.5349 587832.3083 1985865.925 317897.7266 297786.5194 0 0 0 0 0 0 - - - - - 716.6659 27.3 4 716.796_11.5 26010.8284 25892.25893 1130200.173 65899.30066 16880.50638 22811.49957 15705.20416 47880.04705 15796.8475 14425.03174 0 634889.1784 30623.22825 30485.9207 11323.95968 16886.64743 10169.12763 12605.39181 0 0 0 14123.17558 0 18468.67601 17312.26933 0 0 0 9564.628004 0 16184.20595 0 10370.99492 18582.99399 43634.0631 11415.2881 0 0 13903.82992 359092.3262 23844.92782 11455.91349 44577.89503 17190.86552 14902.14397 15183.21504 0 20424.04885 0 16105.83876 0 0 20989.59723 19140.44577 18773.59274 18966.67328 20117.19746 0 36810.85228 0 45493.28609 272389.7424 34810.47896 18016.89391 22391.71567 40308.41041 0 27869.60212 21835.90902 29394.49619 25420.2797 23754.18627 0 0 23737.08906 23537.37599 0 21542.30869 15812.6806 26293.41642 0 0 405636.5372 268258.1137 24536.53092 23410.76821 26596.74447 0 22944.72191 18539.09569 23889.19526 266282.5018 0 18947.66001 0 0 0 31351.55552 0 0 13941.11785 9945.314933 19268.1386 84504.26042 17445.41623 0 22642.57517 21151.94079 32118.18796 0 23666.24442 0 0 617850.0912 0 763768.3664 0 0 372359.6958 17695.10913 16162.56073 0 14098.56409 15555.70309 15810.76958 17253.39988 27015.42512 0 23190.86066 12788.66151 15988.45635 9318.754121 0 8731.957888 27152.09347 0 15673.20563 15956.57304 0 762720.516 0 0 0 0 0 0 0 0 0 0 0 0 0 25927.16777 0 0 4653.226839 0 13023.71193 0 682472.5783 0 0 0 0 0 0 0 0 0 0 0 913548.6969 0 0 0 70601.90786 0 0 0 0 0 0 0 20202.75153 0 0 0 0 0 0 - - - - - 716.796 11.5 4 716.7986_66.7 380374.4244 360404.0231 0 0 435966.8585 783278.6849 854492.5746 879375.0026 548967.8966 774161.438 0 1473279.318 1276913.505 679150.0624 470379.2004 885167.427 862851.3731 369845.5861 0 0 0 1112488.233 600172.0315 521195.7115 457786.0944 0 0 0 1004723.382 0 792973.0122 0 817937.4137 1018136.066 931124.7973 696627.0412 0 0 656432.6966 1157384.304 807828.0863 897586.0089 715147.1198 554054.7585 604961.176 482461.6447 0 415665.1416 0 0 0 0 339563.6872 348112.1901 658355.3645 598512.5401 557904.7558 0 893463.8114 0 758717.9073 871055.4258 916865.7055 752280.0113 1078085.73 1169884.9 0 778896.2271 890928.2413 1110304.456 1009352.879 983473.7402 0 0 629675.3011 967486.5628 0 618379.9031 699557.4695 627643.177 0 0 1173974.097 898667.7939 796929.4077 713689.8112 895992.6072 0 687684.4387 646752.6448 817219.2556 811832.8627 0 353259.3345 0 0 0 0 0 0 395686.9327 245903.3466 834642.6286 700959.5022 815497.4322 0 1095595.177 966546.7893 687076.1913 0 1306425.981 0 0 585048.4074 0 1075263.32 0 0 955416.3664 432956.0599 299246.4949 0 878827.3826 612294.4564 717802.2907 756502.9934 917279.2761 0 921616.4274 498343.5031 867227.2144 750939.2166 0 700062.8461 1101071.645 0 816879.2049 691261.6796 0 1154742.509 0 0 0 0 0 0 0 0 473596.0582 415135.847 884507.9266 858345.6481 756669.3101 703273.3186 688240.9576 652010.3129 1301320.098 0 654749.2816 0 787452.7488 1061601.033 694598.0645 733889.0465 620226.7861 682397.9478 1159141.739 0 0 853309.9979 723191.6872 0 1091978.939 0 0 745368.4388 629611.1823 0 0 0 0 0 911171.33 0 1020363.308 607401.3828 581422.2582 0 905372.3328 0 211034.1858 - - - - - 716.7986 66.7 4 716.8282_19.1 46319.13929 0 0 0 0 90696.75136 162328.4979 0 0 343545.9715 0 304413.8556 603191.7402 594318.5664 538326.682 271411.4665 261549.5513 0 0 0 0 0 114885.0159 0 31674.22535 0 0 0 250349.9666 0 628734.2819 0 0 313692.8261 0 97612.06966 0 0 150498.8297 0 157290.8489 347277.1534 486009.2787 0 61774.30448 91588.02774 0 95667.96991 55013.31975 0 63689.17127 70811.02483 91598.21505 0 565715.1102 0 91205.5207 0 0 0 529615.1522 0 51801.63025 0 478461.5551 340572.1262 0 485015.3535 243367.6464 454026.2912 96915.23968 0 0 0 343589.0077 299390.618 0 0 424563.5437 169261.5267 0 0 0 267726.4344 446772.1167 684781.8877 382359.5718 360568.2365 452862.7919 267922.248 358648.1603 328830.4227 0 37381.31736 53112.03423 54637.99327 47787.18417 42836.6302 36777.04798 0 30475.7453 0 309493.9119 403100.9664 0 0 0 601406.8379 412775.9084 0 0 0 0 0 0 0 0 0 373308.4708 0 44240.84229 0 360565.192 470140.3858 0 533130.3573 565267.109 0 133348.6903 168422.2914 125755.39 195048.4654 434262.0105 714642.6015 640125.1583 0 211251.6607 367599.7614 0 0 0 0 0 50736.67409 0 69705.62571 0 0 0 0 306962.8366 0 0 0 0 0 99575.49537 0 979986.3489 0 177205.1491 202105.9719 0 306313.4725 544633.5983 0 404255.5387 0 0 247654.6413 339747.1646 803631.1205 0 0 0 486041.181 0 803193.8713 292307.162 0 0 0 252891.538 0 288586.8134 54703.98441 109352.3817 96835.70268 107815.2072 87972.51942 82399.16465 - - - - - 716.8282 19.1 4 716.8643_68.5 0 0 0 0 1684266.819 0 319053.4755 0 585661.645 1095971.961 0 730612.2817 0 751761.6358 0 308484.5758 0 0 0 0 370812.1977 0 0 0 872464.104 0 0 0 0 0 1520717.759 0 1095088.03 203308.6772 0 1303413.068 0 0 0 0 671581.7087 0 1102624.915 0 1046410.068 0 0 0 0 0 0 0 0 569520.0619 772453.0403 0 2176726.489 0 0 0 1137029.64 0 0 0 0 1296253.904 0 796234.5376 293565.3535 801969.0125 0 0 0 0 817655.9522 0 0 168074.1035 0 0 0 0 0 0 907253.2687 0 0 0 362674.4769 0 200451.8598 0 0 0 0 0 0 0 0 896879.3498 0 0 927608.8832 0 0 0 323848.0444 0 332171.0089 0 0 0 0 359370.4136 0 0 0 0 253194.554 0 0 450745.8538 0 1933435.098 0 1122208.125 1866009.451 0 0 0 1398994.44 0 0 0 1817449.645 0 393048.2196 423215.3931 0 0 0 0 0 0 0 0 0 0 0 0 410197.6644 0 289650.9832 0 316836.6442 0 0 0 0 0 1152420.307 1451010.883 0 2381331.305 0 0 0 773708.4463 0 0 923190.275 0 0 0 0 0 466840.7873 0 0 0 0 0 0 381941.6144 326685.1117 0 1484122.546 0 0 0 0 - - - - - 716.8643 68.5 4 716.8804_65.5 5908369.582 3163146.266 3491437.113 2700174.388 4800008.64 4079955.738 4011800.194 3603106.432 2949887.556 3168867.445 3175227.436 3555254.362 3474089.901 6059645.655 5639228.696 4474816.393 3794978.799 3780198.34 2389752.371 3891688.247 4004124.652 3796853.897 3777973.792 4030140.356 3924929.896 4277830.549 3233881.348 6110307.815 4552855.833 4325096.225 3573441.958 4532160.719 3193749.993 3153584.119 3768803.712 3904731.257 5109288.978 3828702.859 3873814.303 3113963.303 4444285.113 5562078.223 5345300.295 5210510.167 4353832.951 3951861.84 2541942.981 2417739.058 3158706.12 3950028.702 2585766.726 2604163.768 3449134.217 3965944.187 4423877.005 4480010.28 4700027.321 3944270.439 3777744.237 3843794.837 4169709.386 3950240.481 4184189.044 4407455.028 4907203.769 4041728.095 3488168.889 3924428.315 3577473.931 3876379.316 3567273.996 3717535.899 3436653.828 3746536.146 4043493.517 3260832.114 7506597.837 5175970.282 4827536.646 4718762.853 4246587.073 4306919.63 4063035.59 5914573.036 3890397.685 3681428.053 3395438.717 3742925.575 3978903.304 4120498.627 3597835.715 3550180.733 4169399.37 4088254.419 2253369.593 3131594.028 3023070.099 2685486.891 3289647.415 2283756.087 3444827.731 3570125.756 3664842.485 3575556.264 3559458.129 3443795.154 3403226.438 2956130.102 3766827.078 4921435.956 4549488.996 4788200.691 4783585.157 5100236.832 4904382.662 3800070.9 4985405.08 4147662.612 3609365.279 3502424.252 3474024.717 3447521.798 4502237.043 4002703.567 4512878.227 3219644.039 6785294.691 4753090.839 4171194.602 4034248.304 4444498.427 4005296.32 3820338.213 3294491.702 3386319.382 5816759.333 3756160.088 4589360.937 3767581.837 5437490.666 4268440.045 4932309.716 4131590.602 3553543.988 3140999.957 2434725.987 3233389.161 3138432.961 3812066.179 3686266.104 3822629.128 3868749.538 3890624.763 3738562.165 3710956.507 4759515.2 5167546.394 4925680.856 7024698.036 3848071.908 4535560.073 3853514.309 3716878.777 4225812.838 4018873.53 4008106.547 4014254.752 3742659.767 3987890.213 4704430.574 5071007.54 4714059.565 4338654.221 3897863.832 4833336.909 3711700.845 5709886.682 5492991.818 2610820.034 3689614.379 3887811.248 3128748.249 4179407.167 4976906.844 4076770.285 4024616.161 3795009.609 2977404.485 2925135.038 2968415.043 3319663.356 - - - - - 716.8804 65.5 4 716.9929_24.7 0 0 0 0 0 0 0 0 59881.62383 167321.6633 284185.8978 377845.3105 523838.1724 299595.3245 416824.7528 200923.9698 114796.0893 95973.25585 431358.97 473367.0094 91838.20471 240041.6208 3813103.663 734195.364 0 0 3072368.716 353756.3117 115308.6832 9501034.414 405169.9391 118606.748 0 169470.4551 430528.8212 5626470.201 147210.6756 486592.2233 77622.43918 184820.0249 163779.7997 99162.47989 72489.55055 43550.13344 0 0 0 0 0 0 0 0 0 0 0 0 0 1786924.589 1084315.267 1852177.045 115876.6515 1037831.613 728176.7873 0 0 765471.8121 0 674275.6742 733219.7028 539344.2028 2312821.407 795259.8628 0 0 0 917644.8612 2058334.573 0 0 3798482.069 1568437.202 0 2388896.998 1254066.088 387758.8105 1025989.645 1141745.055 0 243128.2684 690645.3332 861436.8534 0 0 0 0 0 0 0 0 0 0 0 0 1111126.215 0 0 1239856.732 1105667.84 2741558.617 1695903.883 963882.4254 5865000.542 774660.2481 409235.1065 1046507.442 1492843.216 1321549.468 2000774.418 1299489.961 620892.4785 0 0 963757.0309 0 1080079.942 288835.6373 649852.6442 1245270.996 357451.6676 707266.4417 433156.2004 330438.8327 801647.8058 2499263.371 405355.8092 483449.775 273187.6019 0 343107.1395 327888.8156 0 0 0 0 0 0 0 419069.513 0 0 329402.7501 4121764.731 246237.1533 578635.8136 385055.3406 212965.376 5548097.459 9984378.077 812513.7074 291608.535 226186.4023 237005.676 0 373984.2451 384806.8834 349287.6042 286810.2063 0 0 308557.7126 153652.4423 403895.8982 435779.4211 286117.3732 271284.4812 496919.809 260522.4043 696773.0487 402492.6329 319619.4909 478200.633 454476.5983 323386.4637 172196.4042 175173.2315 340850.5428 0 0 0 0 0 C19421 Ethyl selenac M+2Na-H Unique NA 716.9929 24.7 4 717.0588_51.8 3498103.956 3871750.546 0 3899019.31 454491.5946 795181.0641 3563462.219 3126826.007 2845163.888 1702702.828 755065.0411 1909899.437 2662327.578 1335514.112 1667393.543 775244.8444 2612340.604 2793905.691 2992887.006 2192676.742 969928.7179 1563712.376 1609526.931 2320055.138 1510642.001 1496451.157 2847264.392 1663778.233 1265827.879 1275866.819 2851053.507 2287512.498 1103938.467 974828.1728 2197283.509 982559.2063 1354504.587 1486165.403 1559650.118 1078171.909 600215.0019 622572.6817 958972.9476 628606.0603 4034872.413 1449843.663 6010544.307 3193583.098 0 3195344.902 2411233.584 5340421.969 3986927.356 3592563.04 2553554.401 3320172.602 2180591.968 3193702.983 2750650.685 3033387.628 3813820.145 1915171.246 1130380.324 1852910.813 2135966.491 3196521.424 2776918.825 1400501.664 1828216.407 1121751.643 2241245.216 1537250.247 3209525.234 3220561.635 1495421.34 1706394.658 1134208.361 2551328.724 1393360.52 1338514.938 1177767.956 1255900.493 1722875.929 399481.3522 1538556.706 1286017.575 1485901.745 1006393.043 1361660.376 591049.4644 1838118.42 1347357.504 439770.6172 493555.1424 625349.3412 1049843.284 3004048.889 3041291.467 1449316.389 1331106.758 4025091.311 4440691.205 1594409.483 2045676.511 1834755.143 1619822.954 2120273.642 1254587.898 1066023.009 2722816.25 2228793.54 3159709.563 821452.5085 2271681.781 2641334.22 968857.9717 1833636.541 1770256.528 1221739.3 4703477.026 4293921.134 4886843.991 1462505.593 1394222.395 1663104.427 863888.6432 2013242.621 1086889.5 196006.1554 1347676.945 1282662.537 1252797.247 2193930.274 2092551.505 305565.7861 1544657.45 1054865.135 1418553.921 1494699.544 741235.7096 1070781.786 984148.8581 1805048.331 961032.5747 7247888.709 3192424.587 1115717.573 1042676.972 3249590.752 3984898.022 1650200.744 4514907.614 2265178.213 2789476.53 1482511.49 1368436.864 1458245.129 1162692.897 2598482.777 1834623.342 562144.1577 528318.1047 353146.3401 750197.6131 2095282.279 1218528.611 1666086.835 3616615.179 3393157.389 2030822.673 1475656.083 1564016.537 4331846.385 1479477.305 2537941.517 133003.1033 1714792.44 2653505.393 0 2153351.707 1303569.656 1902045.262 2177721.669 1041216.859 1201787.82 947622.6612 2376972.344 2378954.341 3983073.043 888821.7199 1995081.962 C08413 Glucolepidiin;Ethyl glucosinolate 2M+Na Unique NA 717.0588 51.8 4 717.1623_23.7 0 0 0 0 0 0 0 0 0 1612804.454 0 268184.5906 306798.8824 105337.2961 87246.18879 0 0 0 113437.2175 0 793579.4527 1368538.717 0 0 0 0 0 668242.5153 383367.4849 0 365667.5326 0 0 185753.1242 2023003.594 0 2560690.466 54463.89989 0 336385.0032 74704.87272 261074.0833 281526.6219 78635.94387 0 0 0 0 0 0 0 0 0 0 1141870.118 0 0 0 0 1090824.975 1529928.615 624533.1655 0 0 0 494984.1479 417563.2438 980853.8676 910061.2182 0 316402.8612 568053.4071 0 0 0 0 811196.8484 187414.3725 211571.014 1168211.744 456578.214 0 0 788306.7867 194081.4331 132185.0248 758102.9003 0 0 1318959.535 618392.1398 853723.3886 0 0 0 0 0 0 0 0 0 0 223182.5103 253837.3967 640178.0805 499310.3397 411275.1039 193231.2717 965926.3953 728600.8758 415506.5608 0 219731.5553 384682.117 497424.2762 230053.9177 0 543789.3807 378203.0538 0 0 0 0 925316.9692 83682.5916 0 349821.7905 69828.53269 954389.0217 1444809.788 165105.391 545365.3367 3196878.145 943482.9275 0 500688.9274 806366.9788 33830.34794 302858.3011 242922.3313 0 0 0 0 0 0 0 0 0 0 375925.6996 295739.8567 2878012.16 197729.8738 264232.0961 272617.3039 0 0 448200.8165 418819.6419 621536.3114 472771.0812 0 282743.9881 984946.0516 804767.76 444769.1591 0 0 447098.9534 313837.8348 854498.0871 310847.7117 244328.7198 233724.0026 473696.1727 238816.2476 531844.951 309866.8859 422037.24 227982.6744 390189.3519 486743.7313 245440.4473 189138.5969 0 0 0 0 0 0 C12478 Coumeroic acid 2M+H Unique NA 717.1623 23.7 4 717.2075_23.1 0 0 0 0 0 0 0 0 0 0 0 0 2415607.382 0 0 0 0 0 0 344015.5342 0 0 0 0 0 0 0 1283727.531 0 0 0 400477.446 0 0 0 0 218385.1662 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 830361.4074 0 0 0 0 0 0 1002914.956 0 507250.7504 129217.6566 0 0 364699.4379 0 753919.7919 0 0 0 0 0 320434.7236 0 573688.5122 0 0 0 0 0 0 0 0 0 0 0 443845.7931 3818889.258 0 0 244441.6686 0 1101168.015 0 845513.7235 304091.4767 221026.3244 0 0 0 475590.3604 0 0 251297.4614 0 0 274520.8738 183916.7385 0 0 697099.7304 0 0 0 0 268387.3237 503010.4304 0 2274595.74 464297.0475 355454.1005 263140.152 262845.7646 250866.39 0 0 0 0 0 0 0 0 0 0 0 0 0 0 588028.3213 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362082.8372 0 0 0 0 0 0 0 0 C18890;C19065 Pyriminobac;Profluralin 2M+Na;2M+Na Multiple NA;NA 717.2075 23.1 4;4 717.3249_23.8 0 0 0 0 0 0 0 780150.5576 0 788118.2704 334857.3336 660010.0093 1738681.561 502463.9625 1382316.655 0 0 338161.8457 724097.8451 0 0 0 0 346308.0392 0 0 0 529724.0045 0 0 0 0 0 276267.1218 357124.4572 0 279538.4526 845599.9926 0 0 0 232724.3563 0 0 0 0 0 0 0 0 0 0 0 0 1703334.221 0 0 2044509.47 0 0 0 168818.2362 1616893.887 0 0 0 279602.3554 0 0 0 0 0 0 0 0 0 0 0 0 2133141.74 0 1395738.731 1769977.387 1459143.737 1199544.282 0 0 0 0 583519.0267 0 777027.1743 0 0 0 0 0 0 0 0 0 0 0 0 1507725.251 0 2343818.482 1347536.138 0 2711934.087 0 0 166597.9138 0 1362307.699 0 1139969.631 0 0 0 0 0 0 2293296.3 0 0 0 0 810963.9626 0 0 0 1078995.163 0 0 312263.0403 0 0 172598.2 853079.7305 0 0 0 0 0 0 0 0 0 0 707830.8643 399948.619 87937.30715 189174.1604 0 0 0 0 0 481224.2581 0 94223.89406 0 0 0 1177358.687 1439189.109 0 0 0 434393.4844 2347668.075 126504.2282 0 804615.0414 171604.0411 716100.6209 2565248.667 0 1035278.575 484764.4069 688725.9057 0 64959.36521 650067.6581 0 0 0 0 0 0 C01675;C17862;C18635 Cilastatin;Atractyloside E;Aclacinomycin S;L-2-Deoxyfucosyl-L-rhodosaminyl-aklavinone 2M+H;M+Na;M+NH4 Multiple InChIKey=DHSUYTOATWAVLW-WFVMDLQDSA-N;NA;NA 717.3249 23.8 4;4;4 717.4963_25.5 0 0 0 0 0 0 0 0 1432010.869 0 0 1287309.41 4948100.932 0 2341354.822 1510010.728 3429396.881 1762877.508 3640776.904 1299416.881 3805305.154 0 0 0 0 0 0 2904049.614 417147.949 14818090.26 4875479.655 4660936.114 0 5444655.825 4238496.784 13606303.08 0 0 3901104.87 1974506.834 4181985.526 2202186.927 0 814380.4987 0 0 0 0 0 0 0 0 0 0 2128821.982 0 0 0 2219483.961 2282407.835 0 4771707.171 3888287.829 887202.7849 0 2934512.197 3933543.631 3975789.577 6461138.446 1079935.122 8588464.047 4614173.234 0 0 0 546434.8365 2505115.77 1039373.552 5388863.595 1270678.524 5677373.237 0 10661148.48 0 0 1723515.37 5483493.674 0 3310483.313 4139795.3 3029647.255 2757321.729 0 0 0 0 0 0 0 0 0 0 4135151.948 6844166.721 2414563.852 0 2544909.515 2580971.405 4825252.096 6846852.018 2527434.412 0 5048633.246 0 0 6049878.893 8225163.26 4143790.493 5140799.697 6975471.29 0 0 4328211.167 0 3326836.108 0 2145728.562 5257289.597 1720062.201 6859480.465 0 3380127.157 0 5523129.84 0 1423104.083 0 0 0 3460873.605 0 0 0 0 0 0 0 0 0 0 2301577.639 2861329.039 0 0 2577872.454 0 10359485.02 16344091.5 2226737.274 0 2210439.814 3058596.835 0 0 2581635.013 3354093.987 4862998.187 0 0 862716.764 664738.6002 2319258.627 3015530.915 1349812.056 3462844.712 6511151.732 5260273.751 2590764.374 0 5309381.405 5153479.354 4154630.532 1078413.503 1557377.72 971012.3883 0 0 0 0 0 0 - - - - - 717.4963 25.5 4 717.5291_53.5 9822167.853 3636085.715 5379834.576 10131324.26 7225776.194 7363691.582 6261350.43 6295279.142 6450610.059 9000489.464 7188784.4 7970506.875 6429131.601 6687941.967 6659646.434 8091087.803 7007651.726 5934201.34 8099431.306 6632117.037 5684253.025 6768815.3 5625046.215 6440358.52 7147569.73 7451371.399 5919717.796 6097155.637 7577035.919 6756274.3 7433204.707 6507974.199 7174023.688 7558442.703 7285696.189 6190866.673 9873368.215 7471075.476 6298862.233 7146339.458 6583593.403 7353465.241 7970576.988 6774353.899 6924682.658 7578454.256 0 9251210.489 9173764.318 5887543.967 8839741.302 6421389.672 4342739.82 3184466.93 6547384.297 6096768.79 6696838.096 7785270.87 7209513.025 7126641.331 6559389.583 7108801.574 8054444.45 8334613.352 8971408.058 7691996.771 7385818.826 6574293.212 6649795.195 6503224.811 7642435.722 7323391.339 5147629.989 4534519.774 7048014.755 9101216.292 11676389.1 6571456.913 7703459.522 7661023.273 6919681.582 7900782.854 7168910.574 7288144.267 9704465.705 7183455 7075641.607 8454282.753 6741470.61 8338924.246 7118038.204 7660953.299 6778898.553 6357635.935 0 3283072.617 4163944.794 7621628.177 6899801.759 11396639.1 4698350.999 6415535.094 7612018.038 6232812.952 7214914.248 6926186.577 6793891.069 10589588.29 7871271.947 5600782.269 6479871.798 6745583.277 7521971.759 7122905.35 5704029.924 6878005.695 6603453.64 6749619.559 6796035.775 7150757.563 4230627.092 5504854.343 6528183.383 7296630.693 6250896.905 6856065.823 7158328.697 7170273.389 9282981.455 6746718.912 8063378.861 6763889.322 6888079.848 6198552.485 10586392.78 7217205.521 6965089.596 6274082.079 7865946.91 7058658.656 5700341.264 6082899.056 12066061.78 4309714.298 9299513.867 4272780.479 6434021.277 7132357.258 5614594.956 5609419.731 7249924.737 6362858.533 12232190.09 7169499.434 6804727.432 7367046.884 0 6028145.959 6437201.322 6689066.721 9234473.138 7152012.332 6710463.327 7418041.213 6475848.258 6806910.518 6731318.128 5137845.05 5518181.013 7789856.165 7164320.935 6836500.432 5798344.157 6602417.596 7351642.366 8751077.756 6940684.769 6627993.474 9899532.367 6537069.865 6320176.151 6397244.838 7334513.444 6687378.337 7497950.404 6204589.494 6103442.132 6904644.085 11905458.48 6676910.887 11755714.48 C15106 3-Oxopregn-4-ene-20beta-carboxaldehyde dioxime 2M+H Unique NA 717.5291 53.5 4 717.7962_66.1 0 0 0 0 1502811.796 567991.7925 961349.4293 713750.8102 964054.6928 1289843.854 571288.4495 1265778.815 2070323.508 4543029.006 1648683.858 1695243.199 394746.3399 1652131.612 681844.5161 1299421.979 1590130.329 1797712.432 1682446.749 967632.3824 353795.9568 739253.6822 1325595.134 0 784767.0396 1089720.066 3055003.222 620511.8455 830153.2455 2037491.886 786122.4557 0 1910701.268 640644.8418 905846.7927 854608.278 1591329.451 2223755.978 709378.2847 1706960.067 503390.3082 285386.9822 0 0 0 0 0 0 426015.7424 1172692.072 1559702.163 987556.6899 1056070.979 1210479.554 1983296.557 2463767.992 888759.1988 2733990.691 3084589.846 695216.1123 748888.1402 968032.2565 2819316.647 927872.5068 737554.8058 1053509.546 1715355.077 1003013.013 1387733.571 3961204.144 1136042.496 1955368.992 1260374.497 1176035.946 1060904.484 896408.9917 1066142.929 1593133.837 942919.3168 958141.9889 1349013.146 2566897.595 1098599.254 1103322.586 891825.3522 1025635.197 1460735.877 950327.9749 922947.1211 502422.2066 0 0 1142363.761 1968720.904 0 0 699827.1574 1219648.874 971926.2918 1150285.618 971218.9337 1289205.974 1114088.04 1146353.473 1951475.895 0 1311027.095 1255564.466 1309394.583 9774040.592 1349782.02 2807200.772 1154153.255 967056.8573 840226.0992 1086030.99 1138231.149 580988.4289 1523525.475 1073480.891 805567.4646 1398446.347 1129889.432 859270.4806 1007583.212 1057065.072 934452.9146 819254.1268 929736.129 954623.6402 1146056.159 1174600.856 1510330.291 899590.216 2619328.037 2105659.858 529082.5498 0 0 0 0 0 1436684.194 0 541822.2775 370575.5208 2320766.11 698842.1254 1356659.782 516177.9329 1603277.325 777980.0412 1871126.711 0 1109907.308 1167924.227 2161801.937 1625018.24 1143423.241 963888.0597 3241361.459 884293.8954 2590924.929 499272.6507 952711.475 1016385.931 3499366.331 1320751.624 385241.5722 1704450.651 823212.6942 648606.886 776751.427 1060360.821 773699.3238 1306335.319 3309353.033 1937484.193 1801303.711 2126183.895 721336.2474 442166.0396 1447237.03 841081.107 4394053.084 1842504.572 2078144.232 - - - - - 717.7962 66.1 4 717.996_26.3 0 0 0 0 0 0 0 1612968.988 3433750.825 1321191.272 1320918.925 1442094.814 3302972.029 2085439.326 3885639.655 2929447.706 1265551.992 3213588.995 3370025.21 2996868.669 2396952.944 861892.2685 0 2049919.961 0 0 1719879.609 2704086.613 647274.9222 0 4343314.315 2248301.177 0 1713158.905 2715861.804 0 1874442.831 1109021.316 1445557.742 2801362.19 1906335.016 749654.4889 929753.4018 1947546.4 0 0 0 0 0 0 0 0 0 0 3126421.571 3733711.914 0 2135967.956 4100897.229 2369842.148 2073273.113 1871959.782 2257748.386 817634.7825 1935333.785 1769510.996 1741122.231 1358780.704 1872997.074 563324.116 4050002.41 1558227.077 0 0 1295118.612 2300795.562 1440203.911 3758194.576 2669579.34 1105434.786 3264520.996 2039856.32 3002572.396 1801265.955 2141221.954 1780064.853 1378773.579 702786.8618 925920.4176 1395283.314 2256310.853 1369919.08 0 0 0 0 0 0 0 0 0 0 1768694.736 1745625.634 1620917.069 1334016.185 5053032.304 3393658.08 3092383.221 2560956.456 1475973.52 1028454.631 1436089.829 1883280.356 3486632.775 1474726.685 1447044.587 1480651.657 1551699.151 1745750.612 0 0 2111103.362 3876637.49 1811264.28 2128146.095 1536355.415 989560.155 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418992.82 116644.6686 500629.3123 615377.4348 0 0 0 0 0 0 0 0 0 0 156893.7662 324879.3866 237638.1791 125189.4259 0 853070.7458 723080.9031 190198.7414 1137677.944 83052.81061 841866.9419 269355.3144 472263.6045 267784.7474 448670.3413 386220.8473 491022.1232 310156.3613 0 0 447704.3307 508699.4777 389562.4337 0 473070.3193 479743.4695 445659.9281 0 0 199434.4852 604500.8613 821766.884 248786.9652 140880.1678 230126.7536 276911.0954 450336.6563 370950.8424 0 0 0 0 0 0 0 0 0 0 531537.8275 322379.7873 185011.1626 281076.9637 252601.4674 324373.5313 0 0 667887.9756 404655.0717 0 162902.7186 0 281875.8222 0 711496.8738 370858.0481 0 0 0 276964.4413 0 473375.9587 506449.995 449483.6922 332253.0732 692940.2542 1087863.355 0 447584.5319 684564.4878 0 313906.7153 0 0 0 0 0 0 0 0 C11219 Imazalil nitrate 2M+H Unique NA 719.0997 24.1 4 719.1646_30 0 0 605516.3902 0 1105156.865 1094813.968 149022.2724 306137.1532 360281.641 480167.5885 868255.5165 730888.3784 701243.4347 416978.3615 569457.9458 873969.9871 466921.2262 233635.5403 546867.4236 469470.8826 613409.5332 1444930.709 0 1022950.7 1298111.493 1451919.578 433568.4462 865759.6757 359646.4454 3702466.363 757896.9309 439201.0484 924969.6984 427341.2962 629443.4281 3543737.014 397229.76 541455.5224 531624.7322 461401.694 330756.6374 1109965.345 1311103.09 313898.0473 1815899.556 1501822.654 0 0 0 0 0 0 248042.6236 0 444299.6679 697400.3479 0 757499.6042 716880.6673 701284.0573 857683.3638 666665.0429 947543.9091 585873.726 881500.9237 905280.6229 1461210.599 2772924.362 679555.6102 369473.0033 1183067.666 824522.185 0 0 535989.4822 654243.9481 918207.4567 492043.5874 969590.7845 339702.5479 831638.0014 562100.6026 1172722.931 693951.4387 605662.7096 969822.3325 789852.1583 437704.3364 471256.078 546831.5871 938899.3181 848547.7794 0 599826.983 3609079.61 0 0 0 0 0 0 0 955203.2973 789321.7828 284558.8484 121550.0259 721349.6711 1707735.238 894852.9751 686550.4327 734141.532 744808.884 779129.3404 471318.689 1796159.17 1925553.124 625216.5467 580407.4172 1452165.21 820137.5326 0 0 362694.0835 485170.4532 1759497.356 780349.6676 1055431.654 435309.6339 1372390.333 666733.1164 89263.90908 815622.4328 887883.9446 1510049.432 739020.0747 319566.6377 337037.3413 801107.3992 1132050.608 1251682.498 449612.2443 418277.0533 0 0 0 0 0 0 0 0 278742.0369 350624.0961 273161.0807 270370.4702 706920.6472 393172.1664 2781583.844 3281502.811 1058853.823 709974.0031 659767.3809 1104187.736 1257570.138 355552.9564 763474.2132 832861.2505 1388711.882 0 0 653043.5351 498960.0377 1305616.262 584963.6033 345223.5125 797898.1 1057401.837 516011.2084 1498732.285 2836587.159 904208.5486 807207.2864 1104484.914 525252.3248 792919.4452 197895.3797 500370.97 473898.7076 0 0 0 0 C19591;C19592 1234-Tetrahydro-alpha7-dihydroxy-beta-(hydroxymethyl)-9-methoxy-34-dioxocyclopentac1benzopyran-6-propanal;alpha-(12-Dihydroxyethyl)-1234-tetrahydro-7-hydroxy-9-methoxy-34-dioxocyclopentac1benzopyran-6-acetaldehyde 2M+Na;2M+Na Multiple NA;NA 719.1646 30 4;4 719.2505_23.9 0 0 0 0 0 0 0 0 1614393.335 0 0 0 567984.2482 0 0 0 0 0 306841.906 0 591723.4864 0 0 0 0 0 219196.8707 443445.7696 0 617359.3791 335246.6187 0 0 0 0 4013951.569 0 0 0 0 0 0 0 642726.117 0 0 0 0 0 0 0 0 0 0 622187.7997 0 0 0 0 600452.3318 0 154154.2191 338225.2254 0 1660637.767 341766.1405 897421.1815 0 0 0 203131.7491 732755.8069 0 0 0 855861.7501 0 0 0 82485.3089 0 95630.06666 356606.1843 1968059.145 0 113523.6128 125921.6241 0 956446.0501 0 0 0 0 0 0 0 0 0 0 0 0 0 0 46488.17889 513357.7849 0 298311.7497 0 0 2842756.216 0 1034923.818 232141.8994 0 1557589.876 797733.3138 0 0 397738.5842 0 0 0 324096.6778 140858.7361 0 1224241.233 250100.9863 0 188841.5574 0 0 528342.601 783908.7295 463517.8463 1126644.719 0 0 0 239740.8161 0 0 0 0 0 0 0 0 0 0 0 236366.1288 1214098.271 0 2507659.286 324178.3674 0 2400864.014 1526207.099 0 101229.0037 0 0 0 1183372.775 786902.1212 658606.2951 1563083.34 0 0 0 190514.5791 1476366.811 54880.30277 122467.2173 0 312824.8273 323338.4101 616333.1516 950875.4264 762136.3223 0 922167.7104 183715.6308 0 0 0 0 0 0 0 0 - - - - - 719.2505 23.9 4 719.3008_23.9 0 0 0 0 0 0 1408589.664 362998.5687 688129.4916 470587.0986 396342.3787 613265.8345 249268.439 1658905.522 116837.4117 184673.918 433064.4668 64133.25384 263779.6254 104966.8369 414173.1811 147971.6182 0 342730.8911 0 0 193131.4391 391729.856 368451.914 0 914260.8977 0 0 97442.1711 204901.4337 0 173860.7822 1360337.85 818424.4476 170828.2706 1020993.383 44099.28775 153600.9496 658361.1389 0 0 0 0 0 0 0 0 0 0 573983.8671 32833.96183 0 461146.1122 1597217.775 163145.6624 562280.5069 229264.6147 589043.3699 69595.36088 325051.1185 1393561.851 251434.6854 278666.3918 622437.9252 968845.6156 0 335718.4753 0 0 273864.2587 273205.4702 2145210.051 343606.8818 126563.8418 0 593324.4916 351876.8506 451149.2482 1852894.912 1259842.843 146962.5408 300757.5417 535833.9961 640030.2522 931346.8417 430137.575 548105.5196 0 0 0 0 0 0 0 0 0 0 30040.23371 149745.8848 1295680.691 239865.3343 159104.1072 731832.7251 851492.3965 267781.1976 920462.7271 0 1532416.284 299372.7325 352105.6587 213744.9979 1264167.979 169082.8624 497482.2815 180592.0849 0 0 376008.1505 436746.182 1321479.943 68979.24829 321608.3634 1852486.808 136246.7843 0 396120.2145 236346.5345 287169.5642 485248.9752 385084.3125 150925.9018 225480.6415 1524212.964 294370.9906 341979.3048 0 0 0 0 0 1182962.271 0 0 0 0 354342.2001 0 185948.2777 197052.4481 229233.7559 338288.2736 0 0 1020894.365 140940.2076 221104.3467 766991.9237 0 281689.5126 911376.4575 608826.0283 252827.1093 0 0 435855.0935 352361.5787 684708.2243 415516.8796 303985.6864 353017.2015 458148.4541 377122.5501 1497976.096 293566.5207 288060.0713 186457.1472 363918.1991 188806.7616 266724.7481 114589.4878 0 0 0 0 0 0 C00859;C04597;C04844;C06096;C08759;C09356;C09407;C09520;C09539;C09554;C11868;C12650 Gibberellin A1;Gibberellin 1;12-Bis(34-dimethoxyphenyl)propane-13-diol;12-Bis(34-dimethoxyphenyl)-13-propanediol;3-Hydroxy-5917-trioxo-45:910-disecoandrosta-1(10)2-dien-4-oate;(1E2Z)-3-Hydroxy-5917-trioxo-45:910-disecoandrosta-1(10)2-dien-4-oate;DSHA;Gibberellin A29;Eurycomalactone;Chamissonin diacetate;Eremantholide A;Eremantholide;Onopordopicrin;Radiatin;Tagitinin F;Gibberellin A34;Capecitabine;(1-(5-Deoxy-beta-D-ribofuranosyl)-5-fluoro-12-dihydro-2-oxo-4-pyrimidinyl)-carbamic acid pentyl ester 2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=GAGWJHPBXLXJQN-UORFTKCHSA-N 719.3008 23.9 4;4;4;4;4;4;4;4;4;4;4;4 719.331_23.9 0 0 0 0 0 0 264269.1359 147494.102 368516.7193 369351.1172 0 450149.4413 820499.135 1255268.586 344690.769 226966.3523 240871.5481 172463.3625 215430.5466 830426.4283 449842.7618 192154.4823 0 416839.7108 0 0 315392.1127 585438.7943 0 0 745427.887 1593455.527 0 308209.7843 199038.2647 0 646302.3135 629978.9269 105953.1449 158768.5204 677301.821 148909.325 284106.0202 247103.2179 0 0 0 0 0 0 0 0 0 0 409410.0848 543501.1541 0 256868.4452 0 342779.4578 574085.3451 244749.0115 280202.3312 900206.4559 332268.6311 680851.2517 521436.6315 110595.9675 685513.5488 488039.9294 1281670.815 0 0 0 660157.1437 137322.2894 862676.3582 1240002.344 192135.8898 0 256482.6583 146554.7925 806206.114 0 341421.9857 261332.1243 527200.0391 377233.465 150026.128 700122.677 245052.4143 349165.1024 0 0 0 0 0 0 0 0 0 0 123984.0039 143355.3194 247803.6102 211409.9603 488221.3242 287289.1733 1126504.67 488903.448 285592.6273 233052.6374 0 0 457070.4059 347218.0631 0 855459.7032 335723.5431 430299.8172 0 0 141670.935 195124.4771 846140.146 335910.9752 484861.4976 529116.2045 504291.1174 1750926.988 251835.1875 216203.0697 420094.7866 853870.8232 357017.1102 865341.3777 401269.6709 0 227624.0834 323550.1185 0 0 0 0 0 0 0 0 0 0 262501.6899 337278.5965 358403.4147 235729.8003 657628.9145 151211.7863 0 0 470272.863 433643.6727 294503.5698 414408.1909 0 261547.5866 1552414.153 252541.1206 367099.9458 0 0 232514.7748 766250.6377 858489.7537 418127.0223 548879.7536 368854.3481 394315.7997 477703.5464 312954.7793 457608.1826 418798.591 375759.2537 468467.5373 230665.505 529824.0547 136324.4408 0 0 0 0 0 348621.5944 C08935;C09655;C10145;C11368;C11720 Cimicifugoside;Thalicarpine;Funebrine;Grepafloxacin;Enalaprilate;Enalaprilat M+2Na-H;M+Na;2M+Na;2M+H;2M+Na Multiple NA;NA;NA;InChIKey=AIJTTZAVMXIJGM-UHFFFAOYSA-N;InChIKey=LZFZMUMEGBBDTC-NIPBAURFNA-N 719.331 23.9 4;4;4;4;4 719.4272_42.6 0 0 0 0 1521629.85 772654.1152 1757591.068 1087364.4 0 1345153.614 1506029.913 0 3407345.52 0 1694733.879 0 0 2022459.006 1539779.135 1704203.954 1289910.704 0 919286.6864 0 0 440214.9141 1512860.388 0 1507142.066 0 2015986.009 2346294.244 1642892.084 0 1633411.859 0 0 2090888.216 2761743.56 0 2091485.337 1947359.524 1683291.056 2138840.122 937966.4502 0 0 0 0 677761.9059 0 0 344423.9103 150911.4773 1607281.749 942384.4546 375460.5948 1295098.935 1803414.64 1437661.595 1612354.946 1813903.13 0 3584978.005 1744480.364 2084170.255 1835009.227 2402640.239 2623619.983 1865445.081 2233058.022 2829109.919 1549231.33 881919.7332 1473267.817 2421333.697 2230274.336 1888192.771 1977509.657 1397767.364 2236938.876 2593925.89 1700344.049 1716871.124 2348240.725 1613245.126 1296970.643 2381141.797 1794901.187 1823275.483 2675476.409 2345507.622 524493.7855 813042.0571 0 0 797541.4352 70697.57649 0 0 1271684.339 678114.1796 1722972.921 2238757.579 1522568.106 2957630.173 1499547.178 3245061.029 1850916.156 0 0 2109668.92 1201946.949 2045819.965 2355232.669 2744361.466 3051665.87 1428141.544 2193988.417 1750477.636 1959519.281 2138624.35 2457830.865 2554292.645 1812080.872 1803113.609 2445561.157 2915758.069 0 1374524.425 945638.5388 3141760.744 1512116.399 1261873.195 1331504.241 1844188.679 2300013.674 2250876.75 2743687.016 1944162.783 916770.0889 0 0 0 0 0 0 0 1462170.48 228221.3708 1272841.723 1324020.469 2253266.198 2183634.462 2504229.015 2086573.416 0 0 2000254.478 1817236.047 1687279.807 1978449.155 680355.6433 322097.9924 430160.3601 1111401.878 2105304.006 967068.3916 2435847.701 1693445.205 1421446.744 2393795.411 2619359.131 1686384.81 2039550.998 0 3464505.795 2517666.837 3609966.837 1973880.566 2173075.276 2214038.004 2934960.882 1627499.777 2129116.254 255133.1694 1004324.895 0 0 0 424963.6486 C01700 Globomycin M+ACN+Na Unique NA 719.4272 42.6 4 719.4986_26.4 0 0 0 0 0 0 8833625.61 12207351.95 13453969.64 9569713.123 12119589.45 11563583.4 21195129.66 13608896.4 13289739.89 12116003.35 12054939.42 13453086.57 17543600.65 11443597.52 13544262.61 14427893.3 0 15598668.24 0 0 11764772.16 23901203.05 9459974.725 50209796.96 18782788.83 11528378.37 5566216.006 12319427.96 14752057.96 27717486.85 14384633.5 10484307.03 9148193.93 16147124.75 13255319.73 8461914.932 11583393.23 11311366.32 0 0 0 0 0 0 0 0 0 0 21646319.12 8542139.002 0 12800480.74 17437183.37 13396076.48 11412814.15 8204615.445 16189507.54 2296193.558 12864857.22 23090599.33 15498386.6 12862402.08 20474351.58 2443833.405 37713135.45 19315409.23 0 0 11116496.52 13767178.25 20021002.48 12351282.84 9889132.251 13070760.8 12440904.69 15053817.47 30479355.07 16957743.29 18041258.87 10532604.38 13994579.3 9703911.498 14927476.91 11970838.6 9481284.519 18304906.41 0 0 0 0 0 0 0 0 0 0 9661913.073 21628823.89 7752166.11 5834110.323 16448190.03 27471943.64 33346445.93 15325545.59 13573905.65 9670236.563 17627247.73 18282029.81 18805479.89 15018932.63 15669961.54 22620173.01 16445384.98 13538918.18 0 0 7506098.815 16592660.47 15074306.62 10908151.65 6187577.875 15748249.49 20372026.69 16093406.12 8991773.661 12652527.27 20462673.63 20704644.13 12857046.26 8699938.172 9016571.794 15232400.03 13253896.53 13083213.66 0 0 0 0 0 0 0 0 0 0 14757686.86 9619880.748 8636077.544 9345527.886 13267383.12 6897263.311 32133566.14 39432739.88 18488474.09 7492383.82 14672099.91 10130610.37 0 14313850.14 20888499.19 14328419.01 18515323.63 0 0 12276222.68 11583132.77 25523334.45 10195639.32 15710655.87 16215716.69 16637679.4 11976586.62 28868131.93 14330418.94 16738221.26 14762876.91 19588525.04 11670001.26 8949795.72 5159052.853 0 0 0 0 0 1223763.895 C08656;C08700 Ajaconine;Napelline 2M+H;2M+H Multiple NA;NA 719.4986 26.4 4;4 719.5288_44 6771830.463 5961236.864 4856567.738 5181882.897 8111620.792 7791065.492 11112059.52 14278440.75 18213834.32 15761088.48 15237988.19 18756408.34 25426499.97 21589295.72 16893469.43 18853332.56 14821149.48 13517233.15 24742342.86 13696292.1 11796679.53 19437496.42 8497323.125 17085774.15 7920617.399 7990980.197 18691235.26 33974330.32 14542052.16 7823481.268 22988913.43 14416502.7 7894728.558 17139849.79 21146802.32 0 20971975.84 16725070.45 6873194.931 18089290.71 15706839.37 13272772.68 14909207.18 14369527.45 7806582.848 8536163.535 4624585.462 3241991.351 5830278.159 1762179.089 2796709.536 3183882.266 5975159.966 6227896.882 19880265.46 11146274.44 6314919.296 13650753.31 21660449.06 15326647.79 17154944.96 12207308.71 18265424.13 9574117.465 19832694.31 17961160.79 17263719.53 14239438.79 18733355.34 12024147.72 28838596.07 17101390.29 6141305.34 5745339.02 16471620.14 20601160.9 17320328.64 14518833.82 20909560.46 14743797.87 16809730.34 14715089.66 20689462.13 16217966.66 17864376.28 23719383.31 14931367.65 16240390.42 15885961.11 14611650.78 13894266.72 19119145.94 6466496.661 6762703.766 2716680.94 2800185.841 2883732.142 3418331.148 2975834.307 3192526.349 4711281.625 4587208.202 15489300.15 21909482.88 14085820.66 11867432.01 19274954.46 27910486.05 27437062.82 15389394.51 15821911.5 10867274.32 19872406.99 18321310.91 17995895.03 17579448.1 13876949.03 20047265.99 16515394.3 16337387.36 4518956.392 4771811.872 19275268.92 16080360.95 15848824.19 16010433.34 13535718.18 14430122.49 20232188.11 16387317.79 15074427.18 16671846.67 18780432.43 20935145.23 14810653.44 16235609.88 14845237.61 15910457.04 15027652.65 18068369.19 5322752.92 5965935.764 2989061.606 3129916.607 3605795.823 4466099.248 4250357.727 4767436.689 5970574.985 5959694.679 17655683.36 15140379.22 13316432.2 12732753.83 16142926.87 14141635.06 8305752.584 8244818.752 18071283.05 12468988.54 19916320.97 15790219.27 8850880.147 14577928.81 25334687.17 15963961.33 21293159.8 6429538.228 6076407.561 19087372.7 16143379.28 20981194.65 11614231.7 24190541.94 15478998.13 23777685.43 15740104.54 29917092.61 21629742.25 19233973.32 17187888.92 22272401.97 13836976.2 13544366.3 12983782.35 7434846.544 7348022.656 5026619.19 4802409.59 4256734.545 7103128.048 C10759;C14919 6-Pentadecylsalicylic acid;Anacardic acid;17beta-Hydroxy-2alpha-(methoxymethyl)-17-methyl-5alpha-androstan-3-one 2M+Na;2M+Na Multiple InChIKey=ADFWQBGTDJIESE-UHFFFAOYSA-N;NA 719.5288 44 4;4 719.6318_26.1 0 0 0 0 1214105.007 1113034.03 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1211957.267 1125088 0 0 0 0 0 0 0 1494985.722 0 0 0 1980020.823 0 0 0 1442199.527 0 814231.5744 1414346.401 1297844.068 0 0 0 0 0 0 650914.9416 658761.8077 4589038.347 468935.305 0 0 0 0 0 259692.9819 0 0 0 0 725482.6474 0 0 0 0 854513.8723 786877.6552 805618.8193 3212869.216 0 0 1927793.366 908555.4123 294840.476 0 0 0 0 0 0 0 580821.1386 1667982.102 0 0 521423.6367 689671.975 663551.0391 0 0 0 0 0 0 351420.0678 366068.725 0 0 0 0 1138160.75 0 0 0 0 0 0 0 0 0 0 0 921106.5891 0 439702.7821 332981.1273 1004101.557 0 0 416311.1127 0 0 3666001.931 2745778.181 1262199.522 0 0 1772837.818 0 0 345830.8554 0 0 743524.7606 356677.7167 247329.8689 0 0 0 0 0 0 0 0 2980617.553 1481542.25 0 873335.4511 664663.9067 0 0 0 0 0 0 0 0 1380743.319 0 0 716732.2814 0 0 0 0 0 0 0 842359.2875 0 0 0 0 0 0 0 296596.2198 0 737959.0962 0 0 0 0 0 352075.3697 - - - - - 719.6318 26.1 4 719.6634_23.8 0 0 0 0 0 0 0 576432.1425 317530.2049 0 0 0 952167.5158 884695.8365 222162.3443 162784.6791 141374.1785 200757.8188 1229733.24 351834.9104 335045.2185 2441606.386 0 339653.1679 0 0 0 418365.2561 0 0 418021.8194 0 0 978229.6098 429524.3521 0 169726.1537 0 359488.7175 0 199137.795 0 157896.291 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189547.3328 0 0 1273567.108 841885.9208 432047.5588 766482.5885 607607.0353 0 787364.1299 137079.118 0 1182642.842 0 0 0 0 1275060.801 0 128157.1693 530920.0924 1497984.875 0 0 0 2951982.059 0 98425.04689 0 0 0 865811.4723 0 0 0 0 0 0 0 0 0 0 0 1068687.44 200870.7883 464855.1207 304469.274 118911.7804 310374.8938 249384.5703 1136228.092 0 2398714.39 473230.2933 453429.1139 1003697.891 296060.6029 0 0 141053.7358 876288.5658 0 0 0 652092.2068 0 476145.2115 1858659.908 2743644.538 484218.8977 1206041.7 128949.7963 162625.1184 515219.008 698401.129 49357.37469 0 0 0 255892.0646 895253.6558 0 0 0 0 0 0 0 0 0 0 419798.0373 404802.2404 140445.6738 0 283293.7566 135113.3773 0 0 318160.5287 319347.6398 0 0 0 0 203660.4021 854265.7711 376456.6508 0 0 0 787779.7424 527761.0065 206542.862 227134.6001 964786.0227 786023.689 666948.5936 453016.5568 263836.3533 377220.7233 466885.8289 1401361.021 729084.9584 123677.3752 0 0 0 0 0 0 0 - - - - - 719.6634 23.8 4 719.6946_23.9 0 0 0 0 0 0 0 775419.5444 0 0 1511517.32 537307.9735 0 0 317970.1707 0 0 449417.2784 0 0 0 0 0 0 0 0 314933.0073 0 0 0 893534.2776 798234.8364 0 408865.0823 0 0 0 0 107412.1738 692018.627 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 455466.3376 1723446.924 0 0 0 0 0 0 0 0 0 0 0 1157290.18 0 0 0 446441.5525 1274286.695 0 0 0 0 0 0 1909865.389 293910.3491 0 834375.7798 0 0 0 927384.5879 510862.5747 851186.933 0 0 0 0 0 0 0 0 0 0 0 258497.2618 0 397873.3569 381165.6971 2763475.999 497324.1225 0 0 0 146479.3026 906806.6903 687196.7413 0 0 0 267550.9682 2387197.927 0 0 70832.95094 703335.9184 1150508.19 863960.2596 1649105.947 0 0 1273653.503 265984.9314 0 0 1600088.012 888670.3263 0 0 181397.5602 999518.2118 0 0 0 0 0 0 0 0 0 0 0 0 995075.5757 148706.9159 0 702179.04 0 0 0 284356.7068 399424.3047 0 0 0 0 427017.684 878210.4302 0 0 0 865950.9005 0 874395.3351 351468.5298 0 0 0 324806.7011 1845973.316 0 396902.8268 1572227.146 0 852111.185 3106285.69 0 0 0 0 0 0 0 - - - - - 719.6946 23.9 4 719.8275_24.3 0 0 0 0 0 0 477548.3155 663578.3917 1534228.015 317791.2937 425750.3011 375379.8795 2132960.939 1451346.844 651194.2187 185987.1238 0 0 465506.8294 517308.369 619081.8264 0 0 427282.6242 0 0 394743.0851 1716275.696 0 3617601.06 492097.8937 459688.7901 0 260474.5953 452361.0483 2404951.228 0 336686.6648 262713.1502 372603.719 317786.4464 241391.5029 599463.1847 362900.377 0 0 0 0 0 0 0 0 0 0 2531110.699 323592.0964 0 702773.5676 654995.5827 0 541481.6252 779052.3769 1741118.627 0 773332.8617 1232688.949 0 207128.1417 1022642.822 0 1422071.142 1123396.716 0 0 544495.1933 266594.1686 355993.6898 0 1136920.56 239647.8838 1589979.103 0 768309.2146 233843.7108 1973127.085 502269.2688 816696.2391 237367.3961 542120.4347 633082.5582 538185.5546 1213664.212 0 0 0 0 0 0 0 0 0 0 735049.1778 607067.7622 494835.0927 402323.5457 839124.5003 1349066.995 864668.2391 770068.7944 0 0 437120.2742 298987.1554 796009.7485 1419266.01 417980.3168 1155957.27 1207213.256 3224734.93 0 0 366312.3455 190667.1122 2679303.545 1182725.551 390295.1961 934309.5858 1095973.737 207587.1398 811730.074 821193.42 0 326373.3017 968970.2541 477848.3777 0 372995.6322 1226671.657 1282758.005 0 0 0 0 0 0 0 0 0 0 1187639.69 0 1623763.62 0 670709.7293 219706.2534 2856719.271 4419281.682 1109381.202 209724.8236 428187.5572 648423.9641 0 183314.9297 1108351.965 464604.3116 368145.6877 0 0 591337.7064 659860.0061 470928.3131 589106.8693 721618.5652 931819.8552 995993.153 1099131.926 367186.6209 1822684.278 611672.4899 543636.7877 991923.1823 356400.5921 375291.3596 167011.4999 0 0 0 0 0 0 - - - - - 719.8275 24.3 4 719.9388_66.7 0 0 1176478.999 938950.8539 1577544.334 1224994.834 0 0 9116008.808 0 0 1933672.216 137153.9431 572077.3454 0 969494.6724 619929.1031 0 0 0 2025284.356 147620.013 1274749.132 0 1174475.836 2859057.456 262647.0589 2667023.333 1181625.112 0 199421.1973 0 340205.3137 0 1365722.949 2873019.853 3260185.382 0 1430081.111 0 0 2947534.731 0 4303546.86 2564209.472 728299.3529 0 0 1174446.188 1962865.532 1863585.021 0 1733228.872 1608066.626 3872604.194 0 1433683.827 0 0 2110993.282 0 0 1040806.007 0 0 2113228.02 1293054.117 1146560.039 536738.0891 728262.7516 790604.1391 0 916613.5831 1021533.798 680224.1883 1257470.334 0 535006.3472 607318.2633 0 0 0 1485172.936 1128573.036 1313142.206 1842416.394 3007309.724 5162080.023 2169731.064 4540861.923 2235557.99 5080971.04 1202925.02 945071.9055 409639.4327 0 1353406.163 2903073.585 0 820459.0987 866562.9164 540591.1648 1287373.253 999288.3108 589922.128 0 0 0 0 2696860.434 3230718.453 0 0 1557721.259 0 0 0 1417360.976 1600889.372 0 1204863.604 1962534.549 1656542.793 4037654.54 0 7444137.169 352496.56 1102972.44 0 1183105.483 1075616.275 4409513.622 874265.7192 0 2081563.409 917012.0805 926194.721 1687918.622 709359.9925 4182260.867 1807697.958 1438210.155 0 0 478740.4598 2230088.75 0 0 415022.6078 336210.2261 1023385.996 0 857677.8644 0 290037.3523 682309.6098 0 0 0 1517495.179 0 1445445.851 1567196.147 1582244.376 252324.6466 1442979.008 0 220579.8634 1446338.761 0 1844593.86 201710.6078 0 2003408.297 7589317.198 296734.4814 5427775.074 0 0 3028216.629 1700161.75 2024872.012 0 1595287.437 2450038.405 2719725.721 1222338.451 139868.7622 3970523.402 2497344.1 0 - - - - - 719.9388 66.7 4 720.0025_26.4 0 0 0 0 0 0 2702796.455 3175943.858 2226474.468 1693072.355 1635796.645 3074799.98 3050654.858 2327236.468 4833943.012 2535428.255 1572945.681 4147507.367 2893169.655 2962360.792 2252094.002 1690853.628 0 2478663.845 0 0 2781587.372 5686433.787 984087.8758 7568863.568 2950095.696 5023671.429 0 1800457.744 2175854.359 4480553.462 3867435.043 1566485.954 2946036.058 2136823.804 1960396.721 1942843.94 1437258.032 1555709.488 0 1453391.391 0 0 0 2050194.433 0 0 0 0 3592437.546 1870947.423 0 5785763.609 2358724.226 3369414.81 6290934.504 1669219.028 5643413.179 3264162.397 2539825.107 3397014.745 2134202.119 1754391.431 2589016.578 714342.0535 5567233.528 2587573.273 0 0 1551175.077 2150062.605 3824334.949 3258684.633 2793179.094 1020772.876 2550906.163 1480691.745 3814427.293 1722496.806 2794502.827 2597083.511 1976411.94 1667093.017 2304988.004 1247862.569 2445045.716 2004366.127 0 0 0 0 0 0 0 0 0 0 2050385.49 2647988.845 1503110.734 1981021.471 3983282.665 7436268.828 9053946.374 2218843.279 1799510.103 3132103.183 4162727.966 2798656.856 3140015.152 2442195.719 2607584.266 3122130.848 2406743.399 2507516.129 0 0 1798518.631 2086172.102 2464156.941 1893179.886 2213013.58 2193377.997 2396962.217 2040143.982 1794976.46 2079871.274 3523581.221 3486479.948 1532107.985 1902847.337 2089816.301 2238397.84 2498755.227 2523164.82 0 0 0 0 0 0 0 0 0 0 2365011.308 1473475.516 1251736.592 1662943.515 3030127.653 886172.4154 6595041.827 5187153.088 4142554.266 1378585.332 2414892.893 1547278.322 0 1422777.737 4153532.587 2427008.849 4045338.43 0 0 2461513.73 1897932.671 4252422.126 1798691.799 6331728.701 2340282.29 2623500.488 2636709.07 6107277.525 2436664.801 2706792.984 2247732.871 3832023.44 1957954.214 2074378.838 623303.9986 0 0 0 0 0 0 - - - - - 720.0025 26.4 4 720.0181_54.6 5494243.401 5943585.497 5073686.014 2409372.109 3103507.733 1104751.271 3611590.606 0 7885024.792 0 0 0 0 4228149.953 0 0 1843859.306 0 0 5004279.743 0 0 1408227.186 0 1178404.741 210341.3099 2935422.505 0 1520775.224 646054.0639 1341883.624 8766408.469 1294479.521 0 0 0 0 3570720.808 7503081.918 0 1907536.224 0 0 0 837243.7697 3359814.496 530819.6093 97471.8161 138943.2812 10682396.26 0 7293276.884 3541485.097 3036586.279 3109560.378 3056345.698 2050734.699 7551014.851 5548327.387 3191710.197 4855899.752 1702881.714 0 1890443.44 2296260.496 3400976.294 2583989.998 1239677.052 2034184.506 915737.2147 5728730.746 2171110.013 2331937.148 2333187.71 2408381.555 1752495.819 4713668.958 3120851.631 1322442.279 2713446.691 9956825.179 2162000.66 2336388.16 2322226.1 1587464.767 1916951.228 1678358.643 1270119.721 2532179.458 766936.5854 1882899.483 1421223.468 615062.2077 0 0 7472133.495 0 0 12273685.4 2734946.914 2522609.541 2598989.139 3104305.423 2746760.457 1932897.188 2160921.355 7277264.821 1019895.944 0 3828812.965 1617142.663 2624860.491 2428073.26 2120771.715 2545172.045 1615819.374 3076687.619 4251454.887 1653010.763 8476617.408 2596940.606 2829303.727 2814097.927 2459801.198 1353362.72 2710982.3 2949425.684 2003888.821 0 1123146.555 2158109.348 2137880.916 1346156.431 3740343.6 1366232.363 1846231.55 4201269.435 2082120.523 1138590.35 2684100.722 1534629.003 1411271.598 1176516.992 0 2149905.623 1140013.119 6651521.718 562922.8282 2023058.977 2385570.055 1901112.529 5464527.194 2609705.3 3396074.401 1668719.746 1142805.276 0 0 0 2467115.31 796119.4698 324730.4336 988461.4516 991673.5299 9439287.932 2295728.533 7881922.146 2257054.597 1987914.272 2023461.363 0 0 3964736.074 0 0 0 11030093.27 2973313.449 0 0 3442513.375 0 2581245.029 0 2538086.901 1829709.123 1132345.361 3348940.742 2376343.526 3156999.165 4420784.409 C02739 1-(5-Phospho-D-ribosyl)-ATP;Phosphoribosyl-ATP;N1-(5-Phospho-D-ribosyl)-ATP;1-(5-Phosphoribosyl)-ATP;1-(5-Phospho-beta-D-ribosyl)-ATP M+H Unique InChIKey=KYTPWZMUSLPBJZ-UHFFFAOYSA-O 720.0181 54.6 3 720.1053_101.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2151407.763 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401807.8659 0 0 0 0 0 0 0 0 546346.322 456943.957 0 515210.7332 0 0 0 0 0 0 0 0 0 0 0 0 0 0 448937.2698 0 561534.123 458332.758 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 449351.3411 0 0 573265.9402 611049.7905 0 0 0 0 0 0 622143.707 640307.9214 0 0 0 721510.658 0 0 0 0 0 552596.5015 0 0 0 0 0 0 0 0 458838.8924 887799.0287 0 0 0 0 0 0 0 0 0 0 0 0 0 628627.171 575414.7214 0 0 749876.668 745397.9143 1096105.102 0 0 0 0 0 0 785225.5577 907708.8073 796210.9858 0 0 0 0 938527.6026 0 0 0 0 815093.9546 752055.5647 0 0 0 0 0 626581.2013 795458.5703 777117.5343 0 0 0 0 0 0 0 0 0 1863851.537 0 0 0 0 689826.4449 500621.7596 0 0 0 0 0 - - - - - 720.1053 101.2 4 720.1594_24.4 0 0 0 0 0 0 0 926895.9779 391568.9385 951911.9579 496604.9681 0 556667.6801 731403.5846 0 1377345.147 0 0 0 2628700.138 0 694507.5501 0 8093061.259 0 0 0 929870.427 1427671.537 0 0 0 0 510636.7007 240531.318 2621749.416 0 0 0 268224.0519 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1294966.751 0 0 0 0 0 0 0 578748.8592 0 2065394.347 1090109.163 0 0 3364731.423 0 0 0 0 0 1868483.43 0 0 0 520266.3561 0 1126188.043 0 0 570102.6338 424863.5676 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251600.257 0 0 980421.4549 1004371.978 2253283.917 902236.7049 2669454.027 0 0 0 0 0 2729209.504 0 0 0 0 0 0 0 0 0 1501762.722 0 3635272.628 0 910904.019 0 38003.82809 1610544.485 2544276.789 0 0 0 618566.3194 0 0 0 0 0 0 0 0 0 0 0 0 0 0 426698.9553 0 1286618.72 0 7081846.012 1916593.768 420842.0462 0 0 0 0 0 3038526.664 549880.1123 1325335.117 0 0 0 0 328356.5289 0 0 548787.423 0 0 0 90952.41006 0 0 542746.4238 2428399.57 0 0 0 0 0 0 0 0 - - - - - 720.1594 24.4 4 720.4304_45.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1989453.862 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1371373.751 0 0 0 0 1590734.828 0 0 0 1012175.842 0 0 0 0 0 0 2989869.705 2343431.117 0 0 0 0 0 0 0 0 3090123.282 0 1484348.361 3493096.361 0 1895304.365 0 885009.1563 0 0 1254638.327 0 0 1815709.669 0 0 2306355.06 810833.6414 0 0 1400939.342 0 0 1810149.902 2355527.678 841808.086 2235284.046 0 0 0 0 0 0 0 0 0 0 0 0 3149396.924 0 1419716.39 0 2083171.619 0 0 0 3256292.949 0 0 2570917.489 3085207.267 0 0 1613521.888 2966301.729 822052.8909 669383.6404 3235085.923 964410.1018 0 0 3377514.989 1176584.637 0 0 1078379.315 1839784.702 0 0 0 3318514.375 2144388.748 1516726.005 2196041.9 1046396.092 0 0 0 0 0 0 0 0 333296.2479 789085.2636 0 0 1741837.02 2443134.173 1298475.239 2467745.909 0 0 0 0 0 0 0 0 414602.6109 0 0 0 390340.5947 0 3478533.02 0 0 0 0 0 2624172.333 0 0 778110.7081 1573553.465 0 1646941.9 940802.8968 3013088.862 0 0 0 0 0 0 - - - - - 720.4304 45.4 4 720.4813_55 1038405.081 0 0 298116.076 2579722.61 2736539.013 1689325.589 3239213.064 2971699.535 4132246.082 4095194.41 4029372.87 2410347.951 3090137.631 2459561.344 4360997.495 3067039.021 2206978.468 3836526.244 2606918.833 2893869.435 4783508.361 1346660.679 3368136.522 2934956.456 3448358.335 2433966.035 0 4243848.765 7949545.472 3375457.096 3262117.383 3421891.102 3967118.107 3858300.492 0 2960667.431 3504871.85 2418635.437 5611256.583 3501998.386 4278369.652 2972888.006 3255204.706 2483816.384 2735792.753 0 459038.4994 0 1335696.264 4078274.329 1412288.023 1994564.811 1862449.732 3946603.852 3689086.126 1965150.704 3766822.382 2850153.981 2802857.994 2586008.139 1921540.132 0 0 2767972.733 2765393.104 2830721.273 3397595.658 3285849.267 3012232.321 3709559.219 3195531.747 1720537.282 1769550.529 3322906.068 4466320.234 11600209.41 2759844.965 2617031.435 2459349.11 1851605.67 3169527.525 2825480.339 2927515.728 3161187.427 2995412.968 2773073.776 0 4270993.39 4125239.064 2998807.75 2826593.163 2456383.827 2357046.99 1285371.207 1218568.901 1305920.845 1186125.577 1281827.146 1426609.251 1690835.542 1064719.329 3643966.696 3774282.409 2721867.845 3931780.632 10943383.39 5012106.254 3162666.963 0 2328701.686 2951703.428 4085831.717 0 2111132.792 6141104.459 0 3757015.465 2952702.57 4649675.994 1612359.014 1674856.943 2478018.139 3588569.01 0 2421620.459 3021562.962 2686287.656 3104720.002 2682580.291 2940137.303 1985157.111 3096194.342 0 3432839.81 3042620.366 2488141.659 2872884.857 3127141.035 2712583.524 2305364.891 2007331.98 1306503.706 986057.859 0 941540.0137 1074081.119 0 1291290.84 1258481.464 1358453.985 2510791.849 0 2336104.253 4306525.322 3126883.665 0 5667079.567 1385083.749 1297417.292 2136094.384 3693828.283 0 0 1540143.584 2109383.491 0 1076316.396 1367280.254 0 3217148.623 4573293.993 0 0 5452376.29 2809087.593 3634222.256 0 2835494.719 4906166.33 5798834.584 4037051.463 3865456.358 4336573.016 4346561.007 0 2502895.402 1458887.896 1471451.049 1277616.531 2293402.461 - - - - - 720.4813 55 4 720.4945_45.6 11347449.43 11214867.88 11005631.48 11214554.27 20383439.08 19668440.4 18106074.19 22234340.35 28795209.76 28880570.61 28253544.93 33924008.93 24821015.16 21698199.7 25276881.28 29196847.75 21999117.49 21442895.11 24944904.98 19957932.13 26935591.61 28180614.02 13775170.76 25831410.82 18426298.36 18419360.44 23712013.94 32160236.84 26237445.64 89850146.29 12150849.39 28302374.95 22014917.56 27114091.15 30089890.73 105573547.8 27638714.95 26635761.74 22887797.88 32750337.15 24415300.7 22389675.46 32459228.32 28599873.07 18292767.41 18806983.03 11168543.15 8644834.644 9067038.399 2402853.454 3801124.701 3196444.72 11522891.9 9202391.92 29389727.32 14382322.97 23889404.28 41138030.12 43835382.89 23119687.11 22111004.54 27499942.13 32320103.75 29437322.23 29284343.44 30438026.92 29103360.75 15132237.75 23988024.79 28389450.26 49425011.55 50058356.4 8011180.824 5697718.284 35513724.77 50755932.23 37529835.24 23880517.59 25891385.73 33824300.74 30023898.36 38793376.28 36483152.41 35190949.93 29640719.22 42126985.51 16023025.62 47172396.03 21593773.81 38691457.85 34173826.53 27127039.67 15528374.43 14881213.95 1321846.637 1368018.785 784421.2203 1698378.566 4125931.872 1732727.061 8523187.564 7171141.012 29665438.08 21906838.05 19905787.22 16499483.08 21559289.08 54444937.5 50110827.45 35472782.89 25385267.09 27124985.25 39566193.95 26859526.37 45003820.23 39692958.47 19452295.25 46621055.24 36800470.2 17355528.44 2636959.134 6597185.893 23698647.7 30286836.71 30263298.71 11288649.96 25192639.56 28108040.59 50140407.28 36005530.53 38114274.83 35312661.28 52628490.94 28502915.56 37196041.2 17734047.23 18102184.75 37615066.24 37811535.02 42467798.05 13322874.6 13074859.71 3784805.398 2624498.43 6705270.242 8284468.272 10337359.23 7590509.331 11783455.28 11641410.47 31369508.05 20665711.42 10542922.69 20625092.24 30499538.24 21407999.59 91700241.82 90461051.03 32828532.42 27668744.35 37876286 29539041.79 23020495.93 20543989.29 41455062.23 32423152.53 23649449.09 11466708.92 11521024.36 19980130.25 27005699.34 30286030.79 24009229.31 26163375.24 29306509.71 40096969.15 28952697.52 31884300.76 27825598.48 22301203.84 20591696.74 33131207.65 32320741.56 26135618.05 18030639.21 15766849.53 14810902.81 10355652.55 9087852.15 9189281.345 18609777.95 - - - - - 720.4945 45.6 4 720.7056_70.7 0 0 1944319.531 0 552127.1686 405948.4708 387055.2373 497780.1516 540655.3293 789273.6916 734451.2418 604166.6688 334404.132 354089.4282 654312.8268 603428.0605 543711.9893 379073.9367 799134.0929 432272.6578 479994.8305 696350.8761 308683.1612 362135.1083 314863.9822 523227.8021 421642.2388 712871.823 463112.1879 566330.2589 369177.834 374447.1975 346361.7438 461612.1459 709361.5802 555783.3382 363454.6927 398188.9868 375817.8953 369023.3233 415912.0743 525663.2976 429771.4172 581715.9809 496507.7788 393960.8152 0 0 0 0 0 0 325627.2635 226904.5792 597947 494099.9395 481718.5473 571641.785 527859.7459 628465.0596 552656.0887 471087.648 1162868.365 781864.5357 480668.5871 453531.1224 455625.1701 446041.2946 367710.8253 461044.4412 506473.781 573240.0065 357806.4666 188886.2047 484651.1368 596067.307 672406.9209 447800.5966 528539.7241 654959.4603 635263.5832 697509.4847 524931.3511 608060.2601 653166.5998 344263.9518 544508.9347 564883.5315 529839.6947 498997.7961 525977.1165 402872.5362 144274.4328 380886.2945 0 0 0 0 0 0 174814.6394 90259.28118 555910.373 732770.2396 859081.8258 779541.01 737314.0529 914097.2891 661455.1416 0 675619.3446 331454.318 879289.6069 610858.6936 457633.0783 618297.6735 722798.81 715191.2435 532745.3913 752785.3502 49151.85659 94874.98098 484841.9517 518492.1511 794383.2089 541241.8696 587079.2096 581846.4533 348847.9418 276470.2366 512948.4946 358795.2875 458535.1267 443748.3936 387942.5432 611927.1393 554102.6272 624897.3688 530169.8826 412461.3273 101663.3329 0 0 1706945.994 0 0 0 0 227271.8617 258083.4517 889188.122 632490.5012 387461.5582 415470.2065 500159.0877 568001.2427 1142823.608 737007.6612 432659.2007 462182.3015 870825.2817 695142.9772 0 553901.798 1900341.447 415848.1965 483530.0172 175827.8295 238753.6214 770720.2211 499956.3854 409751.3414 529221.9545 389303.3251 468023.2864 353971.6386 520786.5455 446670.5862 292916.6898 375699.0059 430899.6777 480613.2631 729860.7414 440586.1923 652178.3836 209881.8266 274630.2783 0 0 0 0 - - - - - 720.7056 70.7 4 720.8358_17.8 0 9907.791104 8637.895118 18758.86074 0 0 0 580541.1331 77711.66221 0 0 128696.9562 250413.3249 0 0 0 0 434578.9005 250542.3024 0 0 0 0 0 807579.4702 0 52030.15953 537790.044 0 0 0 0 119230.5786 0 0 544925.3649 261354.8608 0 0 0 268254.621 77910.33794 0 0 56210.85256 47070.3319 21057.58325 11329.5381 11525.93846 99127.4306 111226.6472 0 311592.0959 0 3210420.964 0 0 0 0 0 0 330533.0904 0 336270.1332 159210.8057 197050.0403 276199.3012 0 0 0 0 0 101576.1635 0 0 0 259915.956 0 0 175734.4925 420855.8077 0 640956.1065 0 247900.4949 606717.9495 318056.3676 0 0 0 0 597648.4936 0 429565.8301 106391.8969 0 95648.277 0 0 0 0 0 0 81858.32011 0 0 621795.8092 0 377950.6726 0 1573096.721 196556.8837 0 0 782818.8145 0 0 0 194732.9291 1135726.137 0 0 398579.2416 813795.4292 0 0 0 0 0 0 0 1632416.017 0 0 0 0 0 0 0 2170106.68 0 0 0 0 0 0 0 0 0 0 458467.532 0 0 0 108409.2975 0 0 0 388315.6986 0 343051.7766 0 0 0 0 607994.7757 385886.9135 0 0 155395.413 461308.9054 328739.6099 272528.6874 134690.7096 80862.56506 25978.7158 446153.1098 2810158.792 397444.0626 805199.4727 40879.87277 1281199.51 482330.7384 0 0 856071.841 0 0 0 0 0 - - - - - 720.8358 17.8 4 720.8508_86.1 5459915.858 0 0 0 1564142.159 0 0 1037923.721 0 90062.20934 51821.4577 1559484.964 0 1276762.997 0 23275.89035 0 0 1984794.38 0 2047854.104 779523.1444 0 0 0 1740634.066 0 0 39096.10157 0 0 0 1129465.527 2508285.82 0 0 0 98778.16074 0 3728849.14 0 2452222.67 21841.47886 20249.07248 1004830.32 0 0 0 0 0 0 0 47364.31467 51377.08787 82873.28919 72677.61499 81140.34437 55802.55371 0 265651.809 1431903.435 1576725.97 0 0 335834.6575 3307348.056 1090002.449 129658.3466 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23219801.76 762549.7951 0 1245966.326 762949.5391 1264608.328 21322335.12 5030172.247 1121038.816 4220033.174 286094.8163 0 657701.0531 0 352755.3292 0 0 0 0 0 0 0 0 0 0 0 438925.6868 4144378.653 1519580.757 1517603.072 827816.7304 0 0 1932431.734 1173939.965 1953914.748 2837429.5 1578862.179 0 1462440.019 0 1103514.864 2225811.499 0 0 14234673.4 2655056.502 5070143.961 726523.5166 16729949.48 0 3881075.353 4481629.946 1350679.283 1120064.517 0 3540507.576 0 0 1372275.331 1941754.582 14271642.89 3770755.391 0 0 0 0 0 0 0 0 0 0 3044675.86 0 0 0 0 4378975.15 7334238.873 2224442.403 3325468.93 11890258.77 3388905.842 0 4285793.608 0 5781173.438 3239858.035 3369075.566 0 0 0 0 0 5506516.456 0 4468213.222 0 0 1267883.967 0 0 6734824.591 6311545.36 0 0 3000659.35 0 4152820.814 2558861.022 0 0 0 0 0 0 0 0 0 0 1314909.857 0 646831.5207 1147983.858 1160423.198 428850.4676 22710164.36 24338571.36 2058405.375 953287.5893 1769420.738 1343442.514 0 537761.113 1426354.7 966274.377 914483.1417 0 0 1018591.061 1861141.85 1972425.368 625268.7793 2146429.354 1667628.712 1666129.903 974774.5969 3760298.705 1237628.18 4337339.217 0 1587974.282 1150863.186 946445.0986 520317.0894 0 0 0 0 0 0 - - - - - 720.9993 26.2 4 721.1665_23.9 0 0 0 0 0 0 0 329645.8436 430338.6004 419632.1088 133944.1735 195066.3043 364757.6915 617718.5111 518047.5862 490853.0905 243148.8778 189382.6324 684213.2841 520852.6891 1006417.507 406245.4754 0 627446.5982 0 0 492695.2374 1036483.191 456670.5553 0 789664.3482 347949.0454 0 172428.4272 276630.9098 0 141048.0768 241222.6225 590821.6564 1196243.429 529860.8765 747987.4061 186748.8361 578806.5058 0 0 0 0 0 0 0 0 0 0 474002.3613 471613.6288 0 359357.2215 465059.4634 228824.7051 502603.3284 211189.7723 1122547.839 167924.7547 0 722234.2748 0 740905.8621 236785.548 79442.41479 971896.8454 369327.1821 42967.30003 0 294372.2619 225011.5871 375537.8866 630208.8636 680913.4456 67472.92831 384020.0081 177615.0768 570375.0811 203301.9748 494723.2782 539101.6849 593607.2106 424600.4225 182205.1323 925552.4842 484211.3796 1103932.327 0 317854.3321 0 0 0 0 0 0 0 0 159617.8745 772111.3178 256463.9521 196185.9092 432172.8751 712772.7338 573088.0603 432770.4914 763859.9551 260222.0919 437535.3028 425575.6778 346782.7825 261590.6788 626787.1538 605805.1954 1537572.027 816481.8187 0 0 221746.5511 602343.2787 249563.2327 174637.0517 239545.7846 220938.4766 215552.0225 176930.4992 188867.9227 326288.6493 1073114.375 1061016.674 346041.0084 315215.8686 145999.6742 404396.6429 639372.6792 491449.4165 0 0 0 0 0 0 0 0 0 0 149960.4861 325304.3182 183804.9363 185429.2631 322357.4236 196869.2626 0 0 646392.121 357927.005 377769.7781 304671.8009 0 0 423045.0638 529447.1398 358058.5745 0 0 475940.2518 395202.0804 716930.0571 896200.8456 414119.9397 1034860.192 422749.5233 457990.8356 470406.4785 522115.9048 680045.1081 429765.2534 1051450.384 330075.8395 305137.858 157502.4942 0 0 0 0 0 0 C12632 Luteolin 7-O-beta-D-glucuronosyl-(1-2)-beta-D-glucuronide;Luteolin 7-O-beta-D-diglucuronide M+2ACN+H Unique InChIKey=PBBVWJQPAZYQDB-OYBQOXGENA-N 721.1665 23.9 2 721.3051_23.8 0 0 0 0 0 0 183539.7678 180764.9687 314343.8119 0 112849.1562 160114.5303 148036.7196 0 447275.5444 0 533492.7784 224278.519 255847.0557 155433.0045 267697.3016 0 0 180828.1879 0 0 110598.2086 618946.1234 323317.0319 0 200170.2202 562051.9812 0 319475.943 183950.2649 0 204508.1366 221034.1611 0 386147.9138 195219.1872 98007.06249 117682.5549 350325.2232 0 0 0 0 0 0 0 0 0 0 159832.6643 0 0 184977.3476 0 197281.2169 182374.818 795145.9225 0 0 0 263294.163 229085.1479 465247.3679 0 516249.0873 1481464.474 0 0 470649.8729 0 397395.7654 220614.9398 172654.4188 1059419.275 469026.5305 327625.6944 0 211125.9361 167832.6362 435420.871 555542.848 938050.6806 0 796396.7092 0 170354.7582 0 0 0 0 0 0 0 0 0 0 0 110995.1698 163417.5341 309578.0544 0 179355.4112 417995.2554 213978.9568 160858.6534 167527.5431 358054.9338 152597.0751 44466.84649 311731.6359 610588.2983 328711.9563 153403.5518 279902.9377 2027142.087 0 0 151370.8731 585496.8411 460652.9996 113190.8268 152218.5668 436062.3274 337523.7799 0 80759.84707 171604.5786 306662.9912 579519.0209 160634.7084 267249.0148 427467.9228 403418.5655 1312681.975 329703.909 0 0 0 0 0 0 0 0 0 0 181636.6882 1748977.079 31795.75217 46290.11303 366208.0864 104387.6366 0 0 483172.1825 656086.9298 344068.1202 347340.9323 0 194738.6552 427445.9488 83495.53261 247930.6451 0 0 393937.0551 0 642468.4674 218107.5589 284811.4966 239442.6364 329005.3464 282286.2964 717439.3456 413287.5444 189727.1093 202310.2363 215824.1938 332243.6586 477613.3256 147187.4179 0 0 0 0 0 0 C17430 Kanokoside C M+2ACN+H Unique NA 721.3051 23.8 4 721.3337_23.8 0 0 0 0 0 0 170624.6174 513939.2949 195282.9086 364104.5144 170383.7102 154582.0314 481692.4272 351367.5286 394292.2148 335143.6077 312557.9039 469472.279 312817.4683 290525.3701 269626.344 300053.6423 0 330282.2577 0 0 140994.9968 306012.8221 98212.03998 0 455561.198 565727.14 0 155636.9824 344964.1762 0 372255.7532 261439.1 241181.6202 332732.8992 103188.2791 65794.96609 49967.42911 117837.1384 0 0 0 0 0 0 0 0 0 0 99448.39511 171551.6402 0 334617.621 271466.4029 208087.7852 167117.8836 370168.6061 305113.6767 100000.9584 162110.0772 492233.1717 247730.8901 302721.8618 198401.9913 115033.6886 350549.5647 321355.3853 749995.8984 0 271810.9045 319738.5199 637391.8756 295898.7972 151426.5897 178539.0772 208706.2407 105061.407 346829.8789 397533.2029 346535.1546 353647.93 360294.4466 138130.6917 267880.2921 184794.5379 283180.8883 446297.7207 0 0 0 0 0 0 0 0 282432.5848 0 143690.0154 250379.0105 163997.8311 137168.8213 192864.0117 271820.1931 636947.663 208843.2007 394712.4821 229451.2142 261727.4485 329319.1385 198732.1553 362605.45 242566.1634 203404.0028 300730.0389 349091.7354 0 0 256839.5229 229969.4165 285492.5149 704212.8278 217330.9308 318367.2184 324975.7427 309200.7524 233975.0497 166094.3993 216688.1544 454930.5448 193538.2526 167876.9639 187131.0374 182467.8587 403737.6785 364314.4903 0 0 0 0 0 0 0 0 0 888294.4485 173038.0906 225119.2764 121377.693 316426.0257 243190.4313 56363.1198 0 0 290669.9673 344933.518 177292.1041 228253.275 0 155392.0075 874626.7413 251287.5556 345082.7875 0 10012.00126 377373.4192 556260.7842 278912.2825 396325.692 411641.1293 288483.3187 240242.937 232454.896 360505.9755 189642.2534 361082.9528 227774.1631 237556.7466 304323.3407 157761.5359 61759.06082 0 121911.6689 0 0 0 0 C15738 Ascidiacyclamide M+H-2H2O Unique NA 721.3337 23.8 4 721.5027_26.7 0 2284610.315 1600670.863 1706644.979 819709.6225 646781.7309 0 1540504.819 6932977.44 4299280.996 1826080.525 0 2035513.402 1714673.565 2662609.858 2675680.84 0 1267636.641 3775059.44 8333201.977 1213169.382 0 0 2272858.358 0 0 1433516.301 3691580.275 1026218.965 11951387.04 4275265.953 2539299.033 0 1179532.93 6166532.931 0 1747726.963 3692625.703 798676.5397 2387405.836 1598025.157 0 0 1177649.99 0 0 0 0 0 0 0 0 0 0 14616893.48 0 0 1915370.003 0 2887794.767 0 1448647.672 0 0 1839147.022 2827497.741 2175953.661 5524650.473 2835959.76 1166388.512 0 3202119.385 0 0 1656683.161 3354773.185 2873993.739 1250827.416 5572028.645 0 2668997.61 7684994.858 3799309.265 1961526.549 2706291.02 2220025.25 6119238.654 1168990.783 2225691.435 1377975.251 1413500.03 1431982.291 0 0 0 0 0 0 0 0 0 0 1493212.88 2801863.492 9045271.494 0 13715677.83 7229727.549 2625710.484 1049261.371 625924.3233 0 4389434.418 5071426.481 3175788.04 2681102.128 2391542.408 1811041.8 2737021.477 4493972.444 0 0 0 2663629.361 3786889.866 0 0 1982473.774 0 1702891.375 1139155.399 2053416.48 7053607.76 6040729.668 1215113.565 0 0 3253829.47 2362255.167 3642306.291 0 0 0 0 0 0 0 0 0 0 1772206.727 4207020.137 0 3895961.635 2082151.957 1485634.409 16181389.36 17721623.82 2409479.189 1494007.712 2668987.233 1948760.392 0 0 1971018.36 2822805.941 3192310.597 0 0 1911222.406 2116027.115 2955353.917 2065293.581 2055498.556 2391605.438 2851636.888 2587967.38 3234937.856 2465347.156 1928091.802 2804119.89 2688736.673 2264046.968 2150132.503 1188507.602 0 0 0 0 0 0 - - - - - 721.5027 26.7 4 721.5174_47 2216558.563 1533142.384 1764752.536 1550612.4 2403514.487 2170226.802 1785346.263 1829874.582 2188529.947 2966228.924 3978564.253 3345625.014 3384514.577 2154624.748 3023865.133 2272438.102 2230677.064 2191095.315 3199972.638 1889314.441 3598535.486 3080995.618 2074105.693 3748689.889 2475361.488 2489819.505 2231078.386 5180317.724 2248444.209 6786595.298 2104260.979 2446686.624 2459467.943 2603884.825 2176937.141 22366761.91 2260266.7 2082122.937 2164046.617 2684487.611 2916104.027 4262993.502 2243774.095 2265192.181 2128303.523 2337410.018 1814141.816 1768355.034 1707304.46 0 0 0 1795235.699 1799440.66 2290354.495 1822596.85 2059093.742 7519301.974 5845305.687 2820373.687 2324489.49 2124580.847 4529548.227 3662933.717 3601820.702 4362833.145 3074675.864 2558382.981 8982447.057 6711713.962 11412484.99 7685774.579 1733569.559 1874074.612 3864053.022 7277970.198 4248306.862 1817522.076 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416182.6249 1122557.484 1073031.508 707557.8834 0 1420917.945 0 0 804703.4408 541593.3762 367372.5105 0 890854.5885 225681.7109 0 335542.2092 278429.879 0 756576.8585 717394.225 256883.1302 287084.3445 301831.7551 0 362054.2712 0 0 0 0 0 0 0 0 0 0 0 316320.5412 213356.11 0 497766.2381 1244775.808 686354.035 883572.8955 613028.0156 1399360.053 0 604560.9843 703930.4666 169938.2684 0 688247.2854 115681.2651 988630.2763 705429.3879 0 0 303500.6816 674426.0327 1524175.892 469786.6156 186413.1857 543817.6477 814380.9948 400009.558 304237.5592 747720.9113 271057.9708 3411621.401 154321.8949 93946.09184 1060650.194 418629.3866 598682.9823 595495.0362 0 0 0 0 0 0 0 0 0 0 42864.9675 2107636.058 383488.2361 156362.0318 288784.3034 1159277.901 812513.976 1378053.252 408848.3301 0 191624.7251 1364677.349 732132.4577 896504.9232 692086.307 1224760.885 383062.5085 878405.3342 0 0 936035.4963 804700.1024 663948.5723 0 906572.569 123618.6118 1452206.578 115892.4673 296517.1963 634564.8905 1173823.977 278421.0778 457760.3333 597258.2038 99283.31016 956819.9837 1033685.587 575390.6949 0 0 0 0 0 0 0 0 0 0 1509671.81 320073.9618 575197.5006 122656.2867 296808.2366 579349.2796 0 0 345457.5145 0 117848.5195 307930.8393 0 933051.1165 918793.7105 451435.4672 969548.3274 0 0 862130.6435 747634.9704 2189142.572 608819.637 469508.1355 802280.6249 296228.6988 451184.6829 940667.2962 711088.3115 676081.1237 615806.1557 1238312.437 681097.8215 487314.1556 43934.16174 0 0 0 0 0 0 C03170 Trypanothione disulfide;Oxidized trypanothione M+H Unique InChIKey=LZMSXDHGHZKXJD-VBANSRKTNA-N 722.2994 24 3 722.4743_55.4 0 0 0 0 0 0 0 0 0 3825116.524 0 3736775.074 3548057.233 2476279.192 0 3923152.967 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3077208.381 0 0 3656008.366 0 3658759.552 0 2023716.684 0 0 0 0 0 0 0 0 0 0 0 0 0 4028908.374 0 0 0 0 0 6258929.305 0 0 752994.4725 941020.4203 0 0 430134.5241 0 0 0 0 0 0 0 0 0 705690.821 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 772730.848 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1261223.139 0 1407714.194 1203469.298 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2920113.711 0 1672350.723 0 0 0 2023654.2 1060610.66 0 0 0 0 0 916943.7752 0 1230857.536 0 1275761.698 0 0 0 0 0 1197296.789 0 0 0 1038095.015 0 0 0 0 C15740;C18191 Enniatin B;13-Sophorosyloxydocosanoic acid M+2ACN+H;M+ACN+H Multiple NA;NA 722.4743 55.4 4;4 722.4851_47.7 17223807.21 16425843.36 13046859.1 17958919.89 40454114.61 39926183.93 31241361.86 41271183.41 40518408.38 49449878.96 52697783.01 49203947.88 39300186.74 45898083.9 36111412.25 54410877.83 38817351.1 35164884.74 50827544.92 36483250.63 44591224.15 57295429.3 21262694.64 47012374.15 39009213.12 37701408.29 38339034.61 43486323.18 46707458.86 59861290.29 44020701.37 45766804.92 35500930.71 45148404.68 41991978.01 58898588.4 40258514.82 41914247.57 34195076.29 40589635.72 51080212.35 49795931.32 51943892.4 50932007.08 36169452.31 37994145.35 15008377.36 15185979.38 14781712.42 14993055.19 17720170.83 16724976.64 20549479.82 24398809.61 49558898.53 39624292.95 36613290.05 51613355.63 48833272.72 43436552.84 39502917.85 44755222.16 63063923.22 44984570.9 42144663.66 31000439.19 43098162.05 42379494.09 39783209.99 41359703.79 49594881.38 51161368.39 21343522.59 20373719.85 45105845.59 55215146.9 51166057.04 34654098.89 44165436.4 39317217.27 45241224.66 46403404.37 46954170.51 43874136.75 49377407.36 42426622.52 43576865.51 42989712.2 44685425.26 50144344.8 43098433.24 43576458.91 34480705.11 33176087.68 15414442.39 14758182.91 11353106.2 13386331.35 17388355.92 17782325.59 18846678.8 18916190.7 45778179.66 43825664.03 39392870.95 43035802.15 47058849.92 50594150.27 52954008.61 32374446.74 48648036.89 41373943.34 54984075.49 45761587.69 42955881.88 39915315.35 43974740.23 46525672.72 42330865.72 47087113.77 17160798.56 20963217.04 42744172.35 42411642 44134251.25 42129316.76 44924460.28 45147990.51 57638587.63 44128970.79 48566425.29 40108733.77 51068314.47 44751095.16 49372266.88 41698580.79 38687243.96 39551881.59 48483560.01 49745836.45 31633562.74 32215205.91 16503457.52 15857285.26 14083648.12 15317164.3 19592971.43 20214461.12 21502662.84 24102868.08 54591357.15 32544923.56 32442140.73 33649281.04 44231365.71 42834825.29 47195096.17 48140020.44 41719041.05 41255065.97 51084343.54 56996295.79 38621897.99 39606256.02 43182610.38 44485328.99 45078998.37 22326620.49 21679585.12 50176488.84 46829132.02 44073761.54 34358863.85 46789837.96 55523267.5 57382824.65 53942537.84 45731779.76 56570636.71 42184360.79 42211130.67 41982253.91 49068472.65 42543739.78 46574456.35 32257837.65 31333758.73 19582933.16 19505053.64 15475072.46 33706334.43 - - - - - 722.4851 47.7 4 722.5107_29.9 4157899.402 6559030.798 3917939.285 6450334.938 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6672036.026 7440354.815 7825073.569 2027645.673 6966501.61 5722950.843 8116187.024 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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809036.3853 815206.2002 600265.9611 800478.8551 730719.409 1010618.571 1532908.694 828396.3914 687959.4467 727334.4689 730521.262 665966.421 751238.8782 910016.1071 917529.2552 305057.5597 294611.5755 771067.8611 929480.3783 927646.869 666106.5949 811027.8065 939763.2589 813468.736 923418.2896 656680.7652 785379.0109 797103.8656 512800.0419 875692.1043 996198.8294 758660.3076 841678.7339 726669.5081 595179.8982 242187.8339 257086.5027 0 0 0 0 0 0 397596.8374 350176.6726 864706.5212 847799.8321 700511.3075 966727.0989 872083.138 1028758.996 967519.1745 201095.2518 961636.3629 659750.766 961758.062 738976.0674 666662.4509 843116.2724 864044.3955 764945.0092 752483.432 952381.4543 300384.8188 337354.9484 707464.6589 770521.7166 665015.1811 725775.2195 849489.1809 742264.0063 696238.2246 489664.4899 761117.0562 680887.2215 655157.965 691539.8135 656518.1074 837266.0514 676046.4843 786005.9699 702559.5656 752325.0168 399327.4401 296306.867 0 0 0 0 510508.6149 0 449754.8159 442500.8834 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1446562.854 1042675.88 1440252.338 542041.0266 596481.9383 1044828.739 1361140.753 0 3481860.371 631590.2005 715722.4116 1721768.28 1363757.168 1257042.213 1483921.339 3894233.033 2362756.055 1910614.882 1436450.203 1946565.36 1052989.802 3706844.574 1593058.954 1548209.917 1275503.026 1198865.709 1350273.844 1249409.937 1692519.67 630059.1028 572848.5361 1447285.846 1434259.198 1493827.523 1415590.891 1329397.951 1473437.678 1466535.421 2049891.957 1309811.554 1512998.459 1424592.249 1530260.259 1567854.584 1607498.741 1487732.503 1368507.74 1077389.304 1177682.839 641667.4009 510650.5321 0 0 0 0 0 0 609887.7057 400895.7128 1632153.555 1758820.78 1405354.318 1329018.033 1636671.09 2537698.667 1855526.398 606363.5977 2649468.553 1669361.714 1961182.168 1667759.318 1347298.725 2613507.412 1728856.846 1240435.486 1409862.547 1738782.396 461549.456 679613.7441 2173654.065 1757563.873 1875040.15 1566294.787 1949145.295 2066334.827 1885880.606 1476766.507 1543066.152 1144655.245 1673396.495 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67003.33031 157713.7962 94591.76821 189321.1747 124837.7612 0 1006584.915 127804.0736 0 0 1029350.591 269499.9455 646490.6145 2714954.862 228441.1628 230478.7818 170989.2477 186352.6277 186934.2746 1440189.942 193242.2503 196623.6295 0 220912.0253 361285.5362 0 298656.4812 198941.1289 1606945.296 568280.2475 131833.8007 192408.1731 319715.4013 204586.591 246249.2775 214226.7952 222101.2855 0 0 174045.6762 171673.8328 170188.5558 167228.9449 0 171698.6863 0 0 0 0 200164.1454 285738.5779 238394.0764 239027.6561 186434.9782 240353.7963 210515.4575 0 3452480.006 0 404129.4161 214035.7879 0 171434.3804 162436.1272 146447.8138 294322.9096 189345.1892 1514881.534 1211156.796 198478.2089 1209234.647 1642540.105 1815130.852 995978.8096 248813.8292 1367337.135 432684.5295 138486.7441 157692.6932 941115.3816 179852.2739 0 203327.3828 157643.2788 195808.1051 177712.5971 0 191678.0313 0 263095.9646 164014.6226 0 137570.6777 148499.3741 1120359.273 218190.7417 159326.8229 0 183883.8646 205139.1278 159431.5261 232747.5932 195688.1975 213788.3705 0 0 0 0 0 0 220819.5254 185372.3644 236061.9551 190488.0774 175291.9147 190670.1369 248862.84 279835.5785 0 0 0 1139042.876 268314.6961 269420.231 0 0 0 1898875.221 897583.4871 184874.1719 215525.7638 1186178.798 0 272369.1357 1087479.085 260077.7594 242137.2402 222454.9092 264443.1754 191883.6755 0 218685.9491 236636.7816 236176.548 235429.9753 0 216512.4085 235485.5529 221423.2867 0 0 0 0 - - - - - 722.881 69.4 4 722.9992_24.8 0 0 0 0 0 0 0 0 444522.8278 0 0 0 550146.2887 397760.7702 1975501.447 458270.8687 599641.0871 0 410478.2479 0 0 1596533.981 0 700154.9298 0 0 0 580427.2221 231086.2166 0 1468140.423 1471928.754 0 1693757.632 2001938.167 0 1004711.009 365807.486 1408475.757 591431.5515 264346.732 0 0 1377809.477 0 0 0 0 0 0 0 0 0 0 842609.5993 0 0 0 1390377.168 2447608.355 0 2470780.854 683231.6582 0 0 0 493677.9352 659727.1651 3256302.196 335655.6443 0 1065228.1 0 0 551045.3751 498748.2421 368900.4831 0 434344.7477 505794.0371 508593.6389 2280093.781 4571606.254 457900.4008 527042.7542 1405360.508 537769.8881 584505.9599 745905.2693 0 419191.7233 0 0 0 0 0 0 0 0 0 0 0 0 1665915.522 0 0 0 2674382.468 1657589.829 0 0 0 0 0 0 464856.2555 0 817153.9235 1619623.738 0 0 0 0 611120.1952 843718.2739 0 0 44627.01216 1094914.746 522473.4721 0 1582395.027 1815125.086 0 2204011.806 862891.6989 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 542093.4857 0 0 0 4303628.972 1399562.352 0 680370.4483 0 1170974.878 0 0 1423860.269 2172506.978 815815.327 0 0 0 0 3357397.307 0 1989307.509 0 0 0 912820.1987 1872105.811 1904890.276 455389.1838 0 0 0 0 0 0 0 0 0 0 - - - - - 722.9992 24.8 4 723.1691_23.8 0 0 0 0 0 0 0 0 902132.9641 286550.2686 0 0 165096.569 0 589548.4366 0 420282.0956 1484775.07 319022.5647 0 0 424518.8256 0 303697.9132 0 0 515106.0285 520641.6581 0 3277858.492 473357.7603 228477.7929 0 0 650780.005 1193395.505 276869.7466 0 0 236511.2467 186880.6497 210577.8173 0 49857.39865 0 0 0 0 0 0 0 0 0 0 987705.1285 0 0 304651.2832 0 594745.6968 0 353517.7819 1144885.531 0 557145.9907 392921.6277 0 319380.0539 559507.0049 0 472323.8223 574797.5898 0 0 1057033.314 798604.4718 460555.799 431972.578 285076.2661 0 836546.3222 315403.3338 1163961.351 599187.036 269956.5354 6804310.986 0 0 469231.4473 0 419633.1518 879452.5351 0 0 0 0 0 0 0 0 0 0 0 0 0 0 447957.4566 988497.8385 792954.1799 0 0 0 1674962.337 125965.5268 75697.54122 1243165.654 228822.7244 799187.6316 139985.3537 362058.0915 0 0 123048.6957 354798.941 0 434325.5692 926507.9411 0 0 613382.6728 407058.8804 0 3102563.026 1078963.312 2470518.456 0 0 91073.1167 605765.8875 1132709.155 0 0 0 0 0 0 0 0 0 0 830083.1409 0 0 656805.9219 0 761528.1573 541838.6175 6016815.797 0 0 451506.443 552920.7025 0 0 0 289377.0003 456310.8354 0 0 0 268989.8616 680626.8596 234554.14 153984.5177 494733.8311 311831.1485 147497.3151 1098908.193 0 925689.9349 382658.4087 0 118928.0202 731518.9199 2043085.122 0 0 0 0 0 0 - - - - - 723.1691 23.8 4 723.2111_23.9 0 0 0 0 0 0 0 0 0 0 434569.3297 0 1676171.206 944972.3753 0 0 0 0 0 0 0 1074885.387 0 0 0 0 0 0 0 0 0 964121.3984 0 752652.2722 0 0 0 607391.9012 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221271.3185 0 0 598769.2974 0 0 1129340.227 0 0 0 0 0 0 143717.5622 0 0 358157.3041 0 0 396400.8676 0 0 317761.4476 0 0 0 0 0 0 0 0 0 0 1157879.789 256510.2722 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1218336.87 0 413899.0897 0 0 0 267470.4978 0 2346038.027 0 1133731.656 0 1771434.878 0 0 0 0 0 0 0 268532.5365 0 0 0 0 0 0 240704.3025 0 0 813556.1162 0 0 0 698916.5 0 0 0 0 0 0 0 0 0 0 532152.847 2819822.462 1541442.642 0 0 0 0 0 0 0 349053.5363 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309416.2248 0 0 0 0 0 0 0 C10178;C12049 Robinin;Neocarzinostatin chromophore M+H-H2O;M+ACN+Na Multiple NA;NA 723.2111 23.9 4;4 723.3374_23.5 1188940.335 0 0 0 0 0 201705.4456 0 188199.8427 0 0 0 1783466.173 0 1225300.115 0 0 0 163452.0596 1171313.848 0 0 0 0 0 0 0 733880.8575 0 0 0 0 0 0 273068.2756 0 1321961.708 0 89927.18706 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 415654.7374 274325.2806 0 0 1079756.532 0 0 0 0 0 0 0 366750.992 0 0 0 0 0 0 0 0 0 0 0 323019.6267 0 335676.4148 0 0 0 249927.0171 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1960390.022 0 0 0 0 646438.1908 1127174.815 0 0 455404.646 0 0 556050.6534 0 344329.0951 343586.6444 928764.7318 0 0 0 0 0 0 0 297885.3858 0 0 0 0 2059045.407 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1396814.552 0 0 0 0 0 1215455.554 0 0 0 0 0 542029.5156 0 0 0 0 0 598034.3012 1061785.846 581001.4866 0 0 0 0 0 0 743453.2833 1138599.923 0 0 0 0 0 0 0 0 0 C06830;C09290;C09297 Anisotropine methylbromide;Methyloctatropine bromide;Alatolide;Arctiopicrin 2M+H;2M+Na;2M+Na Multiple InChIKey=QSFKGMJOKUZAJM-UHFFFAOYSA-M;NA;NA 723.3374 23.5 4;4;4 723.3541_23.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203269.5142 0 0 629162.7743 0 0 0 0 0 0 0 0 0 1542134.904 0 0 2593875.899 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 444093.2521 0 0 0 0 0 0 0 65111.30889 0 0 190906.5121 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1268193.086 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3260164.409 0 0 0 0 0 0 137143.6029 0 0 0 0 0 163891.964 0 0 0 0 0 277347.5246 0 0 275470.1875 0 6217774.228 0 0 0 0 0 0 0 0 0 0 0 0 604727.5683 0 0 0 346822.6602 0 0 0 0 0 0 143880.4514 0 123106.7785 0 C15678 Chalcomycin M+Na Unique NA 723.3541 23.2 4 723.4758_55.2 0 0 0 0 0 0 0 0 109830.9447 0 0 273504.959 256119.6331 296435.2033 165997.0892 290283.6777 0 351297.6456 0 108162.4346 268260.6229 296186.7365 0 466298.299 0 0 361358.9169 92936.42905 255226.7311 0 0 454537.9014 0 307977.4781 420335.7567 0 0 608478.9852 419202.9605 418728.2066 279529.8019 374260.0028 328452.8543 1167436.959 0 0 0 0 0 0 0 0 0 0 594359.4577 0 0 0 479683.5315 0 0 0 497095.5638 0 0 0 290744.0898 771367.381 0 268418.9663 471553.0324 0 0 0 752672.8854 0 247636.6951 0 213909.0625 71965.5628 757174.1286 0 0 507627.7319 864649.7121 509632.9185 349473.9948 0 386001.6997 195033.4745 386801.2499 104808.3121 0 0 0 0 0 0 0 0 0 0 0 436611.1817 574362.0909 144089.6239 0 0 0 0 0 0 0 0 0 0 391424.5167 422681.4343 386444.1395 0 0 0 0 0 0 0 0 0 0 0 0 850025.7809 38651.35348 0 295192.4362 0 0 0 97062.13919 652991.5684 0 0 0 0 1377305.179 0 0 0 178973.1109 0 0 0 321808.5026 290846.13 0 0 0 0 0 0 0 212217.0494 0 0 0 826958.8585 0 0 0 0 0 543045.2237 0 205905.6136 0 0 0 0 0 0 0 460134.9361 0 0 0 0 0 0 0 0 0 C05476;C05483;C14594;C15368;C15403;C17024;C17496 Tetrahydrocorticosterone;3alpha20alpha21-Trihydroxy-5beta-pregnan-11-one;3alpha17alpha21-Trihydroxy-5beta-pregnan-20-one;Tetrahydro-11-deoxycortisol;5beta-Pregnane-3alpha17alpha20alpha-triol-11-one;Pregnanetriolone;(3alpha5beta20S)-31720-Trihydroxypregnan-11-one;3alpha11beta17alpha-Trihydroxy-5beta-pregnan-20-one;Tetrahydro-21-deoxycortisol;Mosesin 4;(10)-Gingerol 2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;M+2ACN+H;2M+Na Multiple InChIKey=RHQQHZQUAMFINJ-DSCSGEDNSA-N;NA;InChIKey=UPTAPIKFKZGAGM-FAIYVORSSA-N;InChIKey=WKFXHNDWEHDGQD-ZQRGSSBZSA-N;NA;NA;InChIKey=AIULWNKTYPZYAN-UHFFFAOYNA-N 723.4758 55.2 4;4;4;4;4;4;4 723.4882_38.9 8127378.648 0 0 1837683.045 3544345.257 2247067.966 4050475.435 4158998.026 5180946.558 5057747.769 3094320.832 4895956.291 7544157.259 5319506.428 5755274.769 4709059.192 5117072.558 5080218.06 6272945.141 3596910.29 4457208.115 4966842.72 0 7112265.893 2896278.356 0 4712429.172 4992088.288 3067350.132 34166667.35 5339400.774 5103289.101 3410633.462 5839244.099 4090656.472 10437941.7 6596216.036 2509188.724 3200471.762 8337394.766 4353378.532 2827172.185 2650055.368 3263644.931 0 0 1948574.41 1624694.653 5266201.798 0 0 0 0 0 6334691.156 2464510.966 0 8332285.408 1917300.543 6823601.803 2504455.521 5315003.266 8885391.089 9050017.558 6006443.312 5425035.955 5543246.862 7605898.538 5670777.005 6104968.428 10798293.29 9893786.848 0 0 6230488.999 5823242.482 5633308.352 0 7085441.927 2858964.955 9106802.14 6067883.198 5016096.713 7084936.144 5137099.445 2888116.076 4600363.145 6061190.584 7140115.535 7475474.859 7250034.184 9638393.69 0 0 0 0 0 0 0 0 2629770.912 4899217.662 5531907.726 11313149.68 6103719.316 3462574.367 5762796.1 9625224.107 11038482.74 6587607.086 5633314.652 2427543.93 7520787.507 2993183.208 8204453.509 7292301.458 4066772.284 6367712.912 7939029.763 4537334.047 0 0 8030903.002 3948558.881 5378000.688 5304227.937 10780714.35 3469375.468 10438241.29 6340541.024 3883101.809 4405714.719 6661548.297 8893948.634 5389230.732 384514.3 2770000.137 6636086.479 11932149.39 5844414.798 0 1053102.504 0 0 0 0 0 0 2015381.468 0 5660220.783 3545062.921 2628086.939 4587672.334 5509296.687 3745685.004 16121226.82 21810337.69 6298602.035 3364292.928 5305808.316 5013197.201 0 5123754.878 5024664.919 7064816.444 5105846.314 2153277.546 2285336.164 4351165.09 3189763.868 6916480.565 2838380.348 5024885.08 4861477.499 8379072.059 4146890.563 9547039.53 5132343.484 6643879.473 3768238.159 6418425.136 6701103.457 4307564.412 3086433.87 2222747.305 2022037.752 1339024.531 1258778.991 1241670.623 4323301.055 - - - - - 723.4882 38.9 4 723.5125_32.1 2195210.837 2517896.146 640580.6922 3258110.453 0 0 0 0 0 0 0 0 0 0 0 0 0 139495.1164 0 0 0 232600.2936 0 0 0 0 0 84544.01063 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1154122.473 1053592.664 0 652033.5557 646060.943 1580545.324 0 217550.6988 208037.0455 0 0 259183.6225 1414219.594 311860.2303 0 0 0 0 0 0 0 182050.8448 0 0 0 0 1552579.891 0 157793.9713 0 0 0 0 129527.6324 186936.351 0 0 152314.107 0 0 126684.1289 0 334673.7748 0 958997.4964 202871.8183 0 0 647881.2874 775808.8658 515022.8251 640850.568 827089.2484 609559.2708 0 0 0 0 403234.8448 257770.4415 16883.99807 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 709733.2036 0 0 0 0 0 0 0 128837.1982 0 0 0 0 0 0 0 702208.2098 1609558.642 906140.3016 496688.0202 0 456747.2361 0 0 0 2905711.227 465228.4156 0 0 0 0 0 0 0 0 317518.8326 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351845.2003 2127044.509 407724.1829 735426.7509 - - - - - 723.5125 32.1 4 723.5215_55 4038825.063 0 2985360.489 4892020.69 1407269.412 1526043.755 932873.1312 1883572.96 1357890.483 2703731.311 2317676.651 976872.6636 1178645.146 872053.0367 1751693.824 1607233.696 2126288.752 915729.0353 1873834.227 902306.4912 1595019.154 1059346.696 3791878.831 1764756.615 3020786.527 2151807.138 1698372.835 1102422.955 1131769.724 0 2506275.403 1566264.212 0 1127480.542 1431460.945 0 0 1152860.141 4375874.091 977754.0878 1259488.726 1367224.571 1280149.54 1614678.018 2177038.818 3097805.378 4191816.226 2267777.116 4474682.624 4170725.668 0 3452547.038 3263170.882 2041596.411 1137974.299 3105128.341 3161579.808 1127105.763 1201246.228 1161549.105 0 2083892.544 2180085.263 0 3284865.118 1227675.033 2301462.675 1399212.262 1091431.418 1144152.209 2074362.841 2295772.402 2204813.338 2356323.273 1132401.642 1188843.877 1822221.227 1019350.257 893053.6336 1170322.517 1012356.047 2380282.687 3119476.071 1011781.813 1432020.052 1478590.26 2755403.106 1942727.317 1069664.619 1921783.095 1122664.957 1597148.754 2602730.3 3334989.299 2874739.863 3749258.088 2839847.104 0 1694546.76 5843510.598 3545003.068 4662293.942 1724564.405 1502100.384 1503232.717 1128151.57 2054378.896 2285861.807 1615551.875 644424.5794 2568355.911 1169302.015 2038116.866 2687630.232 918857.4239 2193057.793 1441967.229 1544406.482 2007163.663 1484524.448 3856920.331 4145724.93 2050523.384 1277506.836 1366491.986 1016780.673 1169748.659 2649941.752 2284252.429 911755.2533 2084364.265 1075254.267 1274913.382 2583613.251 1327617.035 0 2209972.403 847440.505 1947379.078 1919872.847 3522358.08 2116701.755 0 0 2548382.045 2260782.135 4037696.194 2633187.158 1530500.773 1952658.057 0 1226222.141 1557228.629 1106750.205 1383993.559 1543892.93 1262756.986 0 1220075.835 2427833.212 1562700.951 1524598.512 0 0 3042790.283 1259356.157 0 1445115.887 1860451.753 0 2586235.14 1596058.264 0 1797563.095 1825039.602 2230734.187 1924327.885 2235617.074 1364314.088 1409351.429 1829911.338 2308419.429 1782551.4 1295598.12 1890635.203 1532748.984 3447734.665 3657728.723 2780136.166 2341415.967 4745584.932 - - - - - 723.5215 55 4 723.6678_24 0 0 0 0 0 0 0 193216.2051 718842.0982 282962.7025 335176.4402 881948.3017 160392.4674 576544.0367 415642.7638 527031.5848 594957.8972 340225.7191 489514.2912 240114.4239 289824.4015 486260.6404 0 322682.6068 0 0 372779.2399 511819.6736 152594.1783 0 345347.4683 315745.5652 0 539140.9722 250462.8717 0 240473.2402 1855582.421 198784.4861 236667.4453 252108.0356 1217301.907 183042.3046 315896.4713 0 0 0 0 0 0 0 0 0 0 1556419.779 99279.98028 0 414038.6098 516169.428 406297.0014 628534.2876 187178.7262 252970.0275 755509.3791 156845.106 440246.671 396401.493 430017.0547 180979.7268 304254.8897 1053840.6 517828.5021 0 0 165474.3835 1026422.026 1812492.885 164745.4208 712481.6693 279497.3116 667845.1725 264551.765 226737.0239 957947.8039 668110.2864 326961.355 1032260.567 77204.31718 351784.7088 516517.6163 539177.6163 926029.5346 0 0 0 0 0 0 0 0 0 0 234663.7241 538252.235 359164.2091 266695.5297 362633.8429 601420.8446 1446846.354 567149.9769 1796535.911 162364.4055 106784.3961 97700.4176 538712.865 438549.6629 858750.983 560264.1155 272334.7974 553200.233 0 0 405392.318 936144.8242 969730.3102 333160.2024 354834.2876 447178.3521 1530843.893 548355.3851 277577.3002 186095.9711 975856.4659 286131.888 132996.6876 0 359531.8229 705564.6015 0 185757.2857 0 0 0 0 0 0 0 0 0 0 208460.236 353070.2225 71898.85899 135823.6643 1230792.122 144761.8972 0 0 1116229.318 769109.1052 928812.99 324384.8549 0 1085280.446 466574.9449 575791.1904 152321.3762 0 0 431610.4692 588982.3989 1779905.587 337725.7262 228481.6365 469305.5367 548912.2177 483899.6308 101597.2929 1099105.575 344433.4035 198543.9742 772562.7191 807819.0953 249626.5521 442384.7977 0 0 0 0 0 0 - - - - - 723.6678 24 4 723.8101_65.4 0 2194434.068 0 2630854.051 1332777.106 2093492.948 755720.0635 646897.7679 1495321.838 2570133.972 761591.0884 1637761.84 969161.275 986391.7855 639049.0889 664574.2279 688732.3998 0 1148810.39 721102.6706 1628010.797 2384767.47 2067751.591 1456018.436 2412846.201 2323228.369 1023485.067 0 714485.8225 0 1649925.708 2517625.832 1310801.063 724595.9417 1997949.073 0 2387453.141 628180.7591 1857526.461 910581.0142 3897766.654 785960.3302 866643.0837 757152.3465 2027104.71 3367918.803 2760123.903 2092057.287 0 0 0 2179150.509 480338.027 1250054.589 709791.5304 1262255.166 604034.3251 652086.3018 1503909.246 2541280.028 1807485.05 694718.1356 1041194.645 2431530.952 2372221.481 2395922.824 875381.8774 611400.3079 2206479.577 576419.6027 2559991.829 748602.8858 0 2209234.064 1915266.079 745126.2097 874893.2983 1864034.099 3108285.419 593925.3824 1229281.67 3476775.791 3456983.421 836505.0843 746307.4794 859441.5174 2541809.633 1458105.886 1292475.531 1525849.534 2168733.873 3116088.106 1624983.627 852767.8861 0 2005416.894 0 2848716.699 0 0 1927930.709 2037867.524 2328583.455 1951767.345 641250.2679 737196.8771 627877.7763 1028989.396 790178.078 2987865.96 932593.0774 1392390.25 903827.2867 961015.7314 2223154.595 618423.6962 1852130.742 3802269.027 2163401.619 2126527.822 812307.1758 665011.5564 1646280.24 1716426.086 484246.3553 519831.7774 954400.4209 664954.5366 1169083.555 3780539.068 791660.5918 2522420.776 2085948.08 654828.7773 832607.9079 543167.4541 1758191.704 580875.1652 1479091.852 3354608.579 3303964.509 3251429.284 1501429.004 4258537.933 0 873652.5086 97278.76091 0 1017458.793 2734569.692 2234935.907 333188.3137 2308590.888 660761.1571 1579269.838 392981.7341 2605089.917 0 2429910.84 1160536.774 1737551.122 1538909.37 0 1552966.865 0 0 1653730.197 1868370.641 966138.6566 1412674.081 3783109.161 3521393.879 2914089.788 0 1037507.682 536086.8498 1010753.079 0 488500.7852 1225489.742 2165670.72 2856483.107 1366727.239 1588091.709 368877.987 802514.376 520468.2063 1125079.492 1894639.82 2006681.775 1881033.623 - - - - - 723.8101 65.4 4 723.8361_24.5 0 0 0 0 0 0 267004.4972 278601.4727 624704.7889 334765.1844 357844.458 572432.6116 563922.2232 418913.9378 540821.5578 528410.5931 407476.1875 605742.6555 332536.6932 556489.3615 339810.3297 360173.2919 0 544375.8965 0 0 471634.0187 534075.217 259561.6012 2533350.481 839044.1806 682342.9877 0 524515.3096 366838.4764 1546059.418 436304.9904 399480.5243 259568.3275 401218.7695 324004.9131 222192.0866 337102.8397 342260.6776 0 0 0 0 0 0 0 0 0 0 210267.4112 332490.0854 0 473630.135 941570.1621 364713.9354 477904.0103 199344.4325 560246.8281 708787.1721 501928.5396 424908.4297 781499.7448 442452.1649 655921.5145 306746.7342 1285458.554 1151831.595 0 0 278968.3168 250381.129 629472.1501 704691.6457 111685.4029 344352.3481 385219.3238 477798.5955 1542303.869 581454.9817 399047.8526 758534.0877 1017666.638 233760.4374 596959.5168 262097.2283 713623.85 472467.915 0 0 0 0 0 0 0 0 0 0 0 854156.9573 780826.9239 128736.41 358984.6643 332302.2472 906506.1101 226387.8566 326268.5076 133897.0849 721206.3121 505139.4523 942075.4548 348545.4636 922464.3778 465747.6385 710547.3507 795524.6991 0 0 1215454.301 318297.3444 807063.8418 133708.0679 398769.5992 822877.5001 1075332.968 672384.4317 590259.702 502333.2339 1338535.643 570312.7214 402344.9799 670697.7971 0 1182252.223 699486.4437 393434.9946 0 0 0 0 0 0 0 0 0 0 328359.6939 285182.2263 309460.4836 65175.28682 462393.0729 98597.454 556590.1668 1718516.965 773538.5861 668072.6003 558697.9134 428261.4293 0 470447.0716 898102.7741 823552.9118 309304.4239 0 0 229851.2148 224721.6126 481408.5446 265227.2624 1057492.727 650791.9613 1204833.175 432525.4953 472375.5688 1064089.541 448136.1697 397192.3798 1030197.628 633515.0828 115989.027 122150.5663 0 0 0 0 0 0 - - - - - 723.8361 24.5 4 724.0019_24.3 0 0 0 0 0 0 0 114674.9489 168886.3547 349847.0516 600866.5062 443568.8655 533468.4452 245299.4054 497306.2089 522817.8557 306366.1595 342577.9531 749685.4298 521593.8972 300666.8657 245989.4109 0 388461.2116 0 0 172075.3106 1332373.163 115372.1244 4984475.396 343523.1257 348187.4112 0 487747.3549 362227.0835 0 184921.3914 601604.5928 284401.9678 446482.8314 232379.0941 179417.3743 177155.0334 240943.4292 0 0 0 0 0 0 0 0 1625586.456 0 329914.9427 38480.12287 0 0 742970.7986 569666.8203 400386.7834 284351.2788 460458.6978 172170.95 456283.2741 1878968.698 829600.4213 611984.2879 563978.6061 64092.33703 1725471.295 597534.4953 0 0 0 484653.6876 437289.5183 339642.8566 426382.7868 0 605607.7946 0 689670.35 986875.7336 797059.159 1181635.819 582014.1595 222953.6394 681216.3115 0 326926.9781 0 0 1635029.196 0 0 0 228568.7819 0 0 0 0 360236.5694 335784.5312 224458.3494 240514.2272 283658.4215 508451.3659 541679.5823 565316.282 303059.1153 323032.1189 530098.1728 366889.4173 359369.7332 569526.1585 386078.7929 317303.9471 272653.888 477961.9157 449440.0343 0 650220.8275 383393.5538 360463.1087 352018.7485 257115.2707 443943.2217 414555.265 362264.5148 242509.4474 387027.8226 361518.4318 940733.7618 329544.1725 298878.0319 266012.4559 388621.7156 352243.512 342170.5041 0 0 0 190859.1209 0 3244330.208 0 0 0 0 186387.5987 83317.93723 186118.1511 236039.7476 232036.7923 260520.1859 2244726.647 3438579.329 284371.2053 297980.2977 294860.0154 367239.468 0 0 0 374788.5124 397322.8226 0 0 322171.113 249213.211 860716.3326 384844.0826 300461.0734 206722.2612 368183.1981 320873.7828 397162.4814 513632.0483 278435.1298 250891.4843 858817.9884 362769.2933 281317.5549 79090.39806 0 0 0 0 0 0 - - - - - 724.0019 24.3 4 724.1054_23.5 0 0 0 0 0 0 0 0 82806.41655 0 0 0 174233.3932 1257097.988 1245835.144 0 37676.81782 126060.0703 0 160822.3306 0 0 0 0 0 0 489196.5948 0 0 0 402615.2308 0 0 385718.766 0 0 1551525.539 0 0 0 0 0 0 78364.75925 0 0 0 0 0 0 0 0 0 0 1449895.971 0 0 0 0 0 0 242432.7876 549778.0814 162615.9894 449536.3027 177669.3147 0 0 650842.7665 0 308891.0151 638008.3292 0 0 0 0 0 0 3179653.743 245669.7804 256086.7168 0 969108.3582 0 183513.885 1232851.849 0 0 0 732936.2155 0 0 0 0 0 0 0 0 0 0 0 0 766306.7268 705880.1825 734451.4704 211997.7971 0 1102863.629 3479536.664 287306.5735 403567.2089 0 0 0 336779.1561 311302.3069 173438.5862 715772.8435 0 866367.2021 0 0 418800.8333 200234.8546 463821.7847 343285.2971 0 0 312560.0956 448388.3588 0 0 434748.8392 1930747.743 0 0 0 0 243255.4713 0 0 0 0 0 0 0 0 0 0 0 200307.708 0 331004.989 265100.6901 49677.36143 581002.3194 0 0 540210.1228 0 0 145326.9461 0 0 0 0 757353.2603 0 0 677593.2009 644928.2574 1367561.524 0 299323.2286 388680.7463 0 0 0 0 0 670528.905 0 161389.5375 0 0 0 0 0 0 0 0 - - - - - 724.1054 23.5 4 724.1679_24.3 0 0 0 0 0 0 366377.649 257670.6489 466647.6708 475175.3045 412048.7084 199580.0972 290708.6788 519727.4772 562868.0154 424542.5923 304736.1755 284829.6292 571897.7175 364799.4615 481158.8639 292316.382 0 491301.4291 0 0 316342.4795 1106905.386 173831.5466 1503105.44 407683.996 524442.7641 60957.7099 245493.6072 727213.9553 2369497.243 428345.3013 310693.5321 316603.9045 631776.982 475095.1904 197604.6522 226666.1918 237426.479 0 0 0 0 0 0 0 0 0 0 317122.8282 194612.288 0 570915.5403 347963.2799 356402.8664 380041.3153 415067.5864 513263.6219 189026.9219 290489.5633 584350.7603 768353.7457 470146.0484 562232.3686 334779.7646 370886.3575 623102.6031 0 0 319043.3053 419945.2734 1151724.388 230697.5138 690228.7042 258955.5348 765381.1515 355502.8831 624940.1758 752862.1537 492263.1581 656684.8841 610879.9674 275972.3121 317690.7664 71727.82312 278925.2486 409756.1468 0 0 0 0 0 0 0 0 0 0 186184.9624 333062.2443 294647.7828 210921.6227 686519.8629 711072.549 1319340.137 537205.1305 395248.812 0 612407.2477 131744.8919 459508.4675 302881.6597 166244.3175 1011927.356 640991.367 208338.8134 0 0 1106810.568 274400.6983 771024.3963 261441.4168 557389.3274 553076.0027 613994.3349 486882.2743 109072.7689 408349.315 899772.6408 839803.6923 636242.7933 244650.3981 53361.15304 536142.1076 306556.1776 715759.89 0 0 0 0 0 0 0 0 0 0 337688.8152 200344.6915 179439.9335 274195.2591 300212.5461 224314.3816 1072795.651 1811903.288 464555.1936 502888.7949 306013.8677 262431.3936 1782106.301 219025.508 633570.6062 332116.2782 428737.0025 0 0 506916.1828 477992.0154 655176.1083 448099.2943 330555.7629 223557.7829 796914.4556 299451.0693 804513.3698 356948.4224 938678.4132 374824.1027 618933.0316 345546.5145 201688.8615 168584.3767 0 0 0 0 0 0 - - - - - 724.1679 24.3 4 724.1709_78.7 0 0 0 0 142847.395 0 0 39982.77429 113576.3158 803907.9212 239750.3246 442320.8646 126397.6334 83701.14988 63823.53707 171471.4529 461119.5699 215306.2831 326979.7889 188716.8915 323099.7383 396117.1238 1219221.756 95863.21209 0 0 161702.1924 255886.155 1515015.998 0 166046.4456 111282.0792 487831.8794 128611.3097 105418.0299 42410.20077 182700.0316 593195.4844 84424.57652 100140.2932 499321.2979 1223585.86 124589.9901 543469.2514 0 0 0 0 0 0 0 0 0 0 152052.9986 100438.3965 0 150291.6223 153565.3361 1291203.614 250218.95 471987.0096 675565.1775 241886.0066 317986.0729 170995.6392 153889.6096 758550.2216 255918.2777 375989.9891 257656.7216 152558.3181 0 0 398116.6252 234817.5689 208568.3145 305398.9511 165534.0853 302620.901 301295.6444 317545.5277 305296.3584 957747.8813 166936.9905 622879.5878 219602.0617 243539.1577 180189.9592 476076.235 111486.225 269232.8021 0 0 0 0 0 0 0 0 0 0 166102.645 0 842169.6543 734814.3486 743683.9942 0 28134.23379 132532.8819 1511445.023 27366.51727 157201.9111 314342.6189 436356.5325 80752.2677 60525.58798 0 197643.1624 95669.72623 0 0 702818.9607 177596.7947 2528993.389 225231.2161 224122.5104 117159.8985 1688568.94 666035.3255 72819.5242 434196.0617 687867.1414 0 605917.1659 89362.08088 0 796455.506 204445.9293 0 0 0 0 0 0 0 0 0 0 0 0 9881.511858 0 0 61160.60247 110120.1949 82448.27747 207278.1736 85716.62228 429851.1163 137943.5295 1987195.617 1671090.81 417175.6792 316263.1726 290441.2228 15003.94449 0 0 165455.4459 99916.01653 506099.7913 132407.8756 262222.0062 579894.2034 751959.3903 131974.0534 169592.8086 1641844.978 139767.0592 946598.7831 1113727.633 362981.0355 88359.72748 830301.4678 1000004.066 96005.09295 0 0 0 736645.9983 - - - - - 724.1709 78.7 4 724.2571_25.6 595066.7555 216375.6043 0 0 337848.0386 390307.3183 637908.2541 682975.6692 1700172.691 619424.8367 824843.457 3698426.11 0 1314544.977 0 545552.3198 642618.0794 1880836.735 3937425.153 2823374.704 518385.0813 2641564.955 295873.0089 1640937.066 519583.7239 503296.6443 3972911.056 10426380.08 695901.5726 0 4314127.487 1049153.963 384567.1673 648735.9459 871195.786 0 0 0 1889167.959 0 0 0 1662615.456 1404311.833 499240.8375 582041.3174 0 0 0 0 0 0 18451.73848 200485.6794 1946569.108 286422.165 79072.66349 0 1189416.873 4208961.935 202753.4536 5350933.653 2147314.631 310388.8914 2465758.985 1538253.081 215524.5295 215202.458 0 377222.7911 0 0 358259.4667 165335.1795 1904363.543 3887581.91 2447635.422 0 244639.7413 2488501.933 4010401.98 0 4070940.233 0 4286967.965 0 208812.7283 624615.5771 197841.3402 2560245.851 0 0 391993.8304 333032.633 0 0 0 0 1043312.979 0 102611.0162 150893.9417 1841596.632 0 2527477.588 2007063.526 0 0 0 801860.6471 0 0 0 261001.2797 330247.3941 2495650.861 3836680.219 0 5401275.524 5802634.99 269788.6635 302898.8246 939491.4003 0 263692.721 4259698.56 1109810.356 1629092.357 1784835.537 335660.4033 3576106.862 3046748.314 1921717.004 0 0 0 201594.7655 0 1444838.049 1551999.624 255371.4693 213554.5086 0 0 0 2536726.938 0 0 0 35002.23031 0 369536.662 0 1851084.634 1754664.73 0 0 0 0 0 166562.6361 0 724897.2213 3181754.954 0 6219901.444 0 0 0 0 2784332.482 2830720.037 0 3715748.149 0 0 2047242.535 7236519.952 0 5213306.762 3731007.54 4323369.79 2633926.594 1732646.854 302298.7322 0 50881.21147 0 0 0 330908.9745 C12057 Cyclothialidine M+2ACN+H Unique NA 724.2571 25.6 4 724.3061_24.1 0 0 0 0 0 0 0 682567.4445 1452962.612 0 0 333907.1637 1191069.017 0 1527525.684 0 1148094.026 736503.5932 219898.3247 291925.5503 0 0 0 477105.4432 0 0 505434.0452 495081.8483 221227.9842 0 875584.4884 172348.1952 0 817883.2377 286745.3183 0 1426125.943 560453.8425 389473.9188 559425.1298 124034.4316 1807041.002 435438.3772 558372.6826 0 0 0 0 0 0 0 0 0 0 433788.4352 1098382.385 0 418365.8125 306884.9022 343741.931 158901.5337 105445.2862 829551.6488 822097.2204 0 918513.2146 819603.6472 250817.1323 299998.993 0 1965881.028 745010.3987 0 0 342040.9561 129600.2392 1673502.933 708769.1652 782742.7591 1546617.731 360898.3324 33238.03362 736143.7173 1806672.962 762568.6469 1065222.54 650763.0751 0 1295596.82 1848999.305 248219.5999 1306671.729 0 0 0 0 0 68404.33358 0 0 0 0 390688.7321 1316297.409 660483.5416 322543.0101 1123314.381 2217042.569 1431248.429 415199.3821 158325.9577 2766376.967 197632.9072 688299.3806 909911.2931 718811.0329 629933.4455 720877.8394 950704.6289 334542.0701 0 0 816812.408 1192340.059 894781.7591 289380.5321 506495.6599 227616.8155 1886353.692 852266.6299 472395.4793 498501.1398 660796.4908 478450.303 1081880.26 156070.6946 921294.27 737507.8285 894637.1448 331685.1199 0 0 0 0 0 0 0 0 0 0 691316.2238 431155.7883 527108.8 305640.5966 145746.4085 421601.0055 177713.021 0 644203.9222 479577.2343 583613.8772 0 0 698396.5034 1023953.861 1431232.773 390563.8639 0 0 1369826.894 1650799.296 1795238.524 461790.0652 1539841.234 458457.1555 254093.968 227097.8966 1244970.83 0 593588.7524 582781.3124 1411277.059 499122.2979 300212.8571 0 0 0 0 0 0 0 C02090 Trypanothione;N1N8-Bis(gamma-L-glutamyl-L-cysteinyl-glycyl)spermidine;N1N8-Bis(glutathionyl)spermidine;Reduced trypanothione M+H Unique InChIKey=PHDOXVGRXXAYEB-VBANSRKTNA-N 724.3061 24.1 3 724.3321_23.6 0 0 0 0 0 0 0 0 0 0 0 0 248308.837 375829.3301 0 839808.5379 63266.80067 316871.2715 208006.0695 249009.5487 73524.27138 224602.1033 0 0 0 2156688.548 155032.0432 260747.2022 75198.87066 0 70958.04191 0 0 0 101650.9046 0 0 118252.6931 0 0 397359.7956 137483.335 475081.8064 232518.7909 0 0 0 0 0 0 0 0 0 0 556816.8366 0 0 215892.0062 590962.2917 298125.0545 188133.7167 0 170322.2989 0 937261.3996 0 303356.5124 0 316835.21 0 1596214.16 307287.0759 0 0 0 90960.89756 333414.3815 546118.7812 0 127141.0716 96611.08256 0 139507.9857 0 140455.645 1076932.121 252188.6979 0 0 213340.191 125015.085 746544.9044 0 0 0 0 0 0 0 0 0 0 664885.842 0 0 56285.5723 296703.2976 1335015.709 217440.5548 320555.5515 193655.8335 0 364599.1945 379263.597 103591.2958 148807.3559 251747.9646 205464.2058 1370543.692 195668.5611 0 0 173907.2529 818538.1533 233072.2119 0 217678.6285 77715.62882 353532.3984 280374.3736 184892.4116 0 917528.3906 138174.3925 1536094.276 356231.4224 124769.6011 97986.9458 214788.8321 748013.3295 0 0 44332.73153 0 0 0 0 0 122559.1292 0 99060.18778 0 431715.0188 625658.3934 68727.08305 0 0 0 0 0 653314.9354 0 0 0 148388.0076 0 261295.4129 0 0 528777.8983 0 303749.9189 532429.406 557721.635 0 286865.5155 485653.0581 1388999.196 842843.8435 152092.6709 0 0 424997.3524 117634.7503 0 197143.847 0 0 0 0 0 C03263;C05768 Coproporphyrinogen III;Coproporphyrinogen I M+ACN+Na;M+ACN+Na Multiple InChIKey=NIUVHXTXUXOFEB-UHFFFAOYSA-N;InChIKey=WIUGGJKHYQIGNH-UHFFFAOYSA-N 724.3321 23.6 4;4 724.4823_55.6 6299913.386 10403296.58 19208474.89 15318484.68 10396741.28 10128343 8428351.678 9764248.334 9934960.574 11280028.96 11214545.72 10523376.81 9605782.48 10380652.94 9108433.994 11480887.14 9495182.83 8415455.134 10886003.67 9145665.09 9293336.352 12469188.72 9378211.596 9864793.719 9964827.784 10039715.13 8716539.941 9030311.876 10827124.4 10730785.86 9883823.779 9772518.563 9604564.33 10451094.1 10319103.3 13951579.57 9745265.887 10143493.81 8604141.93 9689036.333 10259735.67 11314695.66 11759604.93 11209580.42 22137917.82 18768961.55 13740945.43 37957561.72 9407837.999 0 27498260.42 27414932.22 4661008.384 4301687.603 12491067.45 9806506.717 9674732.335 10861044.75 11484755.6 10418034.5 10228427.5 12184595.45 18386466.93 13234129.25 10668132.28 7281259.106 9056245.009 10029937.28 10353823.59 10264100.23 10562844.49 12353497.44 2545963.075 2513002.612 11283165.85 14949665.99 12303853.62 7766908.651 10040467.25 10943762.19 10659464.84 12001236 11322007.69 12816640.59 11805973.23 12985662.77 11502389.19 11489804.11 10185234.36 14663258.71 10161876.83 11067451.08 8778928.281 8268374.243 21751141.21 20655063.47 0 6214396.059 29726052.14 10918662.9 5748711.485 5512379.137 12247499.17 10173147.35 10500576.09 10492738.21 10913160.75 12426335.91 13170780.28 8792784.151 11574895.93 8544653.596 13832419.32 10987034.01 9288876.753 9923322.425 10225552.81 11148707.35 10785506.87 11372996.15 5620693.861 8468516.983 10603826.65 10721841.39 10982265.28 11670821.92 10658138.79 11172934 14261343.01 11416056.06 12370967.43 9941575.927 11505723.48 9793346.538 12967474.89 10424124.36 10317650.24 10510423.46 12451968.53 11266547.64 8678165.197 17339028.71 9731320.116 7815410.641 11749897.42 9834498.222 2642473.191 16208576.98 3576690.804 4030219.163 12480255.55 6738167.109 6939152.545 7899518.546 11193603.16 11248268.16 11819277.37 11092602.89 8576128.629 10637141.29 15222480.97 16469545.01 12372314.97 11637725.53 12079659.57 10809002.51 10615553.07 3846618.461 3804482.006 13933540.2 12844447.94 11603174.84 5535175.878 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14859213.74 21472217.37 10260213.27 7002050.843 0 0 16568835.94 0 0 0 0 0 0 0 0 0 0 0 0 506905.4155 0 369062.4287 0 0 0 0 0 0 5463165.082 0 0 0 0 0 0 0 0 0 1610327.837 4711402.344 757110.6292 24468004.86 29493895.32 23353558.93 46917586.47 C13878 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphonoethanolamine M+Na Unique NA 724.5258 31.5 4 724.6613_32 0 36441.86863 0 0 0 0 0 0 0 0 0 0 0 0 0 184168.3912 0 0 623661.1472 0 0 0 0 0 0 0 0 0 0 0 0 99074.03533 0 697650.415 0 0 0 1684065.854 0 0 62815.86665 2707703.982 0 0 0 0 0 0 380270.6064 285863.9923 0 1037784.439 0 0 814245.34 0 0 0 0 0 0 0 0 0 214681.3539 0 407637.0523 0 0 0 1260979.973 65012.56953 0 0 0 0 765238.3331 0 0 0 0 2655430.451 596529.2465 0 478419.386 0 0 0 0 0 0 101152.1067 0 0 439887.4116 291209.9978 319579.3965 52015.13668 1519554.828 659073.6299 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 749954.2 0 853208.9555 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197503.7205 323048.4737 324225.5042 113012.7761 111437.6866 353755.176 0 0 0 2120103.521 0 0 0 0 0 0 0 0 0 0 0 506725.2639 0 0 0 0 0 33160.82863 0 0 0 845527.4663 0 0 0 0 0 968006.3966 0 1027463.031 254772.3291 0 0 0 0 1390399.887 0 490074.5316 0 - - - - - 724.6613 32 4 724.6758_56.5 0 0 0 0 0 1507374.369 0 926650.6486 705274.448 0 420370.7781 340922.9897 0 448736.2716 2438397.411 3126796.633 0 0 693494.8346 0 871218.7287 256277.3867 0 1753956.547 0 1907218.615 0 449355.4373 324037.087 0 1559542.313 1226960.635 0 591054.1227 0 0 490760.8078 218960.8436 1195585.495 336853.1421 1356815.737 0 415231.3091 970886.6918 0 0 2067081.041 1645142.814 0 0 0 0 0 0 615108.2243 641354.5878 0 0 469808.872 278246.4512 0 0 2941801.723 2098345.816 2076524.081 0 0 0 1203587.443 0 2276322.057 2021068.083 0 1186519.921 2628184.405 1933256.455 2152143.219 0 0 0 0 1373752.704 1029368.977 87161.33018 1649367.27 237203.3685 2511929.042 0 702443.8333 103381.4103 2238724.456 56259.58644 0 0 0 0 0 0 0 0 1496335.443 0 648957.6143 0 0 2412208.544 0 0 2515992.341 0 0 660220.7832 0 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638961.6561 276966.5299 506690.3576 549420.1066 1450851.991 293749.3818 770953.3335 583089.7096 549833.6113 215180.6991 174376.9197 479902.5048 585961.2313 1046676.596 163174.9866 0 835637.1838 630603.701 701107.9961 946635.6527 509473.3209 700875.792 892281.7496 1111408.56 459501.3124 780686.3835 618903.5401 812370.7455 546789.1568 816910.2322 501635.5589 303874.3199 321624.3405 251370.3796 190600.5291 134810.8651 0 0 0 0 0 0 0 0 1054607.767 715642.2298 478460.9564 811515.3659 987700.1061 775565.0621 1040500.926 75152.14492 1056482.159 873872.871 1698835.77 748069.2191 519965.1665 589717.014 1319087.936 482347.6042 437736.3849 730688.9831 0 0 502969.9959 729306.2791 1132005.234 811597.5404 471045.5611 574235.619 832734.0317 386696.5429 519976.7117 576372.1547 777402.7817 837541.5766 460835.5553 676800.8794 553248.5358 578001.3821 379835.3157 344174.3204 96898.49291 0 0 0 0 0 0 0 219749.2588 30769.02124 1259521.608 1466047.233 312305.1031 694982.1082 492471.6363 655717.9495 645124.9708 689702.4105 375126.0778 765891.515 1202011.977 1138953.981 748713.6071 774125.9058 753187.949 561609.5189 559890.9531 46087.89438 55317.83917 893955.9899 305519.3192 357705.336 265169.5126 315439.3383 716788.0667 717384.172 530912.3559 343134.6622 974179.3001 447269.6745 387471.2056 388546.5202 742538.1369 328545.9051 1588317.926 348739.2147 370437.9646 0 0 0 811380.5502 - - - - - 724.7022 70.9 4 724.8314_24.8 0 0 0 0 0 0 0 0 0 0 0 1327158.848 0 0 0 0 0 0 246271.4948 0 0 0 0 0 0 0 0 1464337.636 0 2157511.483 0 0 0 0 0 2775157.302 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2100978.98 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320994.5506 0 0 639118.0492 1773194.842 0 0 0 771188.2383 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 623550.8443 0 0 0 0 0 0 0 0 0 440540.8856 0 1377891.749 0 0 0 461142.2551 0 0 0 0 0 0 0 455202.0264 317914.9844 0 0 0 812754.5149 742305.2668 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238955.065 2461839.327 3858916.438 920958.0161 0 0 0 0 0 229968.4627 204579.3908 137894.1926 0 0 499404.2757 1017978.438 931271.0064 0 825676.9884 575419.3145 0 0 1132087.006 752711.2498 0 0 0 0 0 0 0 0 0 0 0 0 C18413 Tralomethrin M+ACN+Na Unique NA 724.8314 24.8 4 724.8811_67.4 5520031.437 2002949.893 1155374.043 1115465.017 2363116.862 2965037.937 1636482.231 0 854524.1216 3974201.542 826646.6338 0 0 1143602.437 968014.7246 1563036.156 3699719.077 0 1274965.407 0 1229927.967 1388066.586 1440767.227 0 2277821.571 2336307.679 1515191.765 0 0 1581478.369 0 0 2147348.908 0 1546682.257 1579559.406 910895.0259 0 0 0 0 1288656.82 1955690.744 2610103.249 1819164.773 1787530.659 817539.9392 1007434.888 754427.9868 463988.2575 1816968.939 1026776.627 2194724.971 3215063.846 678160.8766 998743.3118 2245971.37 1984709.525 2619972.118 0 0 0 0 3434523.816 2587471.845 1622381.65 283548.9423 1364387.691 0 2028694.796 143837.2732 862359.8735 2125214.468 2157996.918 0 1165299.729 0 0 0 646614.8772 0 4062412.409 429604.8454 0 742856.5242 0 1592137.088 898489.6112 1651174.035 0 647059.7651 2731576.446 2633355.158 2897956.716 2298877.609 1616617.163 595887.6358 1571026.622 1150756.188 1647848.494 1916229.735 3878911.076 0 946911.6275 3337431.932 998877.4205 0 0 0 0 3089387.301 0 2658574.694 1044485.569 0 1421093.167 0 0 0 854941.3837 2535486.772 1776890.358 0 941131.5876 2779393.898 1319068.963 1106580.073 1679034.713 1462515.012 1518560.415 669638.0683 825806.9481 1644084.747 2162868.284 4929612.004 2439591.966 1996031.019 0 0 1995670.792 2637553.786 2371766.442 1010715.434 264674.1597 784317.0061 697242.8276 0 473827.4718 2949289.857 2766816.79 1948259.603 1585635.022 3570222.6 1333437.171 0 1820086.213 2473784.359 0 1924233.181 0 0 2642586.289 2941702.963 875132.2459 553844.8831 1654146.204 1497425.631 2239324.935 2159744.53 2791794.061 2704362.637 823362.4482 949313.5322 1363998.791 2711308.085 0 1501934.273 0 1186484.407 0 1313754.971 0 1767516.953 0 0 2863513.385 2860724.412 159927.3658 296155.9848 166354.627 1657684.788 - - - - - 724.8811 67.4 4 724.906_52.9 0 0 209034.9995 0 0 0 860048.4362 3760117.655 1995482.997 4416184.336 3274608.915 3369774.469 3542944.887 1633650.187 1458388.285 0 2241237.976 1610473.251 1302707.864 3677148.058 5755935.258 3938786.809 3316966.006 10594303.97 2153045.442 1795725.275 4550895.122 9536547.718 6248905.756 3760857.27 9746255.429 9303310.124 1911872.375 6273647.686 2036530.733 4646327.127 5668702.427 7018348.728 4318115.297 10454784.96 6512717.54 8311322.094 5416161.531 8091082.744 2907193.806 3637772.886 385269.9836 0 0 0 0 0 1515989.394 1382821.102 1586894.157 1088751.66 1601013.586 4799084.757 4400272.621 8008378.035 1315237.069 4630280.759 2773910.116 2906596.368 4710904.084 7008566.296 2641049.842 2601096.129 10235851.25 7161301.424 5014587.004 16690021.44 2493961.576 2400865.467 3602905.633 1881503.868 7068841.429 4550835.693 4674134.962 7679745.26 3317445.968 7098192.419 4599847.892 10478951.69 2393416.011 7938985.25 5677140.127 3403423.798 8537327.143 4175631.036 3480801.49 3788983.266 3423836.78 3894858.438 0 0 0 0 0 0 1717227.069 1502683.16 2136167.536 1237465.825 2544945.148 1715574.611 6467656.103 3389514.095 2658479.48 10580780.56 5386553.125 0 6108264.842 1547272.376 8531826.906 1917412.203 6801276.457 809902.5338 3807426.259 3944420.642 2667900.911 2676195.182 2832869.478 4915094.229 8050269.444 3085555.596 6754841.269 846659.1337 8210113.616 2412215.818 4172391.94 6662310.108 8508213.724 7969037.345 5310930.013 6976475.723 4566802.378 4385237.193 7872730.569 9385095.566 4412162.72 4205505.702 0 0 0 0 0 0 2515953.712 2461388.22 1738773.283 0 3601073.412 6524839.359 6136885.671 6142349.931 3679988.772 0 3823737.901 4604697.925 4409887.291 5098746.422 1611491.343 3782341.53 1863655.463 8702810.595 3102031.614 2271808.501 3324848.519 5060410.054 3393767.389 3002499.221 2072420.451 4111008.211 6172091.898 4462276.026 9168632.067 3758031.901 3086455.765 9428663.129 8732286.172 4424965.654 9911320.914 9322470.305 7118853.218 5393037.295 5789525.363 0 0 0 697734.7645 - - - - - 724.906 52.9 4 725.003_26.2 0 0 0 0 0 0 0 1080490.227 1873772.553 1681583.702 1890423.458 1185455.962 3642618.023 2130475.062 2618875.979 1888834.593 924931.1006 2266261.531 3200396.545 1651917.811 1972607.481 1863119.041 0 2364168.244 0 0 2552223.159 4075348.971 985884.67 0 3724770.974 1415251.948 0 874868.6453 2382300.25 0 2914507.418 839236.679 1653505.567 1954022.465 2310073.824 1281854.202 1369947.088 2197286.078 0 0 0 0 0 0 0 0 0 0 3576924.538 1724581.573 0 1339192.748 2329318.513 2150708.036 1718479.107 0 2202337.046 1607195.475 0 3997002.472 1411047.213 1400975.828 3437801.744 0 4326409.96 3361791.364 0 0 413647.8959 1607094.471 2814207.863 1085880.361 3802399.289 0 4267296.486 1023286.45 2597139.586 1553015.925 2738732.777 3257924.775 1256594.726 0 1541840.367 1247275.655 1134679.736 1343675.335 0 0 0 0 0 0 0 0 0 0 2304734.956 2198237.429 1581961.777 955949.3208 2615085.157 3442308.371 4924048.696 3906545.268 0 1645617.545 1168599.273 2493744.099 2258172.204 1522698.759 0 1285657.799 5150831.536 2414794.592 0 0 1868266.515 1493837.004 1979630.11 0 1112025.059 2711802.547 1927632.196 1441820.424 1492907.255 1700528.478 3865845.22 3740764.28 924834.9699 2104727.049 928093.5336 1659338 1434592.208 1700173.6 0 0 0 0 0 0 0 0 0 0 2188000.752 684864.101 3931288.891 1059624.355 2951190.566 715840.025 1784636.57 0 2042791.867 2814820.851 1372752.01 912387.7472 0 785303.697 3546959.213 2216238.113 2751725.774 0 0 2159230.45 1941272.891 4588804.643 2004668.259 1327400.793 1423772.66 2460275.185 1171993.844 4990586.686 1276333.735 2368579.971 1464218.214 3520226.492 1623238.361 1699120.98 617044.2945 0 0 0 0 0 0 C07870 Bismuth subsalicylate 2M+H Unique InChIKey=ZREIPSZUJIFJNP-UHFFFAOYSA-K 725.003 26.2 4 725.1048_23.9 0 0 0 0 0 0 0 235982.1909 206044.7097 408561.317 167914.1917 279411.7899 254626.7906 262068.3195 319759.3061 202678.1846 108119.0332 149091.972 919660.2091 0 194864.5293 172914.0706 0 247338.8656 0 0 122582.4323 372455.1671 48897.26208 0 292802.0889 138860.8079 0 165620.8919 119815.4374 0 605812.6161 241437.3775 416695.564 374239.1226 132998.7214 278256.259 342153.6899 143530.9639 0 0 0 0 0 0 0 0 0 0 215342.5743 105827.8596 0 80011.07243 722142.1966 209867.8484 657120.5256 48944.92675 82624.58961 179639.389 221009.7128 322992.8701 398816.5826 267076.2529 345436.4112 208950.256 1294353.63 379729.456 0 0 227045.9081 147290.6691 147544.7389 293661.4507 263098.6608 145660.6537 177939.9207 146045.4791 207230.9441 271308.6235 207004.1593 237584.6667 205335.8739 216006.4512 180449.4358 154968.0419 610235.6114 158483.9144 0 0 0 0 0 0 0 0 0 0 752275.0691 175342.6531 503066.2721 101641.4778 374344.025 350438.7834 425690.6335 458535.5885 99940.92077 354425.7297 275466.7396 62513.79517 173705.6884 268886.5955 685748.8709 179516.2674 351538.2461 433277.689 0 0 199838.4229 447696.9099 651221.9474 357540.9718 152289.7446 0 80304.38851 304374.0569 179743.2431 157864.7384 362410.9711 178565.1216 171477.0214 0 0 220654.8377 131892.2566 234843.1695 0 0 0 0 0 0 0 0 0 0 563197.6869 193029.6404 54664.42756 129005.73 125246.6465 187158.454 0 0 366649.308 185215.9571 318566.5045 189360.2265 0 0 450841.4305 276297.1095 274512.0005 0 0 226155.0108 286565.0073 518814.7394 160402.5267 325674.0136 71627.93395 328696.0666 357806.5983 1116528.901 289302.5197 287071.5475 187978.1131 416962.4624 227737.1725 77326.20093 85195.5913 0 0 0 0 0 0 C13833 NS 1619 2M+H Unique NA 725.1048 23.9 4 725.3019_24 0 0 0 0 0 0 0 0 502960.0621 561098.8205 0 0 0 657134.729 539250.2195 591861.9836 925492.2357 546517.885 941008.6358 645091.1202 0 241662.7199 0 1363260.198 0 0 242436.2882 0 0 0 885237.327 409472.7391 0 524012.8626 0 0 522239.4131 0 199552.5585 0 172654.8141 818761.1899 0 0 0 0 0 0 0 0 0 0 0 0 1001286.033 0 0 134315.7977 284967.7341 189444.3474 1033049.464 540496.3756 752477.7165 601807.4248 0 1157786.867 394410.6105 338352.3603 220824.4575 509856.3548 736881.8433 153555.6264 0 0 159087.6742 860436.3154 359798.7353 120133.4542 760334.1046 2273398.618 1159647.694 322916.8725 253249.3891 922154.7435 1056216.596 214450.0301 366487.518 391296.9959 535238.5868 196047.9476 399132.7122 279798.5137 0 0 0 0 0 0 0 0 0 0 0 697585.112 0 495975.7462 911974.2628 634535.3954 1210416.015 0 221660.9585 0 279883.4175 1284464.381 0 0 0 0 0 512856.7661 0 0 2122482.047 988806.7073 619315.1029 1120706.388 1454936.299 204168.1752 0 141910.5375 377624.9193 216478.4259 1100209.933 375460.3401 265098.7386 730218.6427 619891.7554 899487.2673 579117.6454 1219078.498 0 0 0 0 0 0 0 0 0 0 341150.6408 314717.0071 421122.3648 0 135464.576 155645.0368 0 0 0 370319.2879 230346.1426 316180.3234 0 659145.4922 488367.9262 1763285.649 653645.2425 0 0 500675.4866 562811.5145 2131006.148 462358.5031 537260.108 939415.1987 547718.4654 450092.6939 767789.8346 560811.1971 1008008.949 1216361.636 207115.1978 758080.1942 167449.4021 0 0 0 0 0 0 0 C03300;C10635;C16431;C16449;C17682;C17683 O-beta-D-Xylosylzeatin;O-beta-D-Xyloxylzeatin;Aniflorine;trans-Zeatin riboside;cis-Zeatin riboside;Neoarctin A;Neoarctin B 2M+Na;2M+Na;2M+Na;2M+Na;M+H-H2O;M+H-H2O Multiple NA;NA;NA;NA;NA;NA 725.3019 24 4;4;4;4;4;4 725.4008_26.4 30389.25115 5080.95758 38359.07299 239309.4274 0 841109.7892 186340.0359 0 93525.53911 0 54094.30822 216214.224 265958.1767 7635.430883 0 109891.701 0 0 0 0 0 267474.8031 0 188089.9407 0 0 219813.9198 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15308.33366 65379.33992 134607.8423 119613.4434 88148.21536 111315.2221 112406.3568 1044170.344 54622.09971 247102.4338 63290.97487 609906.2004 0 0 0 57855.1518 96760.63008 0 0 0 0 0 0 0 0 0 42770.93803 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 83152.36073 105908.6868 137040.0335 46891.65444 45063.2313 219866.5205 121357.2675 27008.64184 610696.946 808864.5953 0 24861.58267 29323.88732 117308.6607 724214.4537 0 140877.4582 150011.9503 134608.0454 230071.586 0 0 152314.4379 0 0 103610.2676 23145.49118 0 0 0 27914.76305 0 135735.4071 1045836.916 35581.6313 0 91322.71022 0 0 0 0 0 0 0 0 0 0 28029.89521 57198.1608 83190.95699 72619.95784 88035.58155 131583.1947 147637.8096 113246.6563 81566.49831 78540.28516 114241.9698 74758.57852 303557.7347 96107.09826 79320.91128 0 0 578911.9434 114112.9757 140711.3424 77494.2522 0 0 0 0 0 90786.54679 109945.3466 0 0 0 88800.76473 0 0 0 0 0 0 0 0 0 0 0 0 69316.75445 86438.90135 320021.4365 266637.5708 114471.7973 78137.85997 C06963;C18191 Dipivefrin;Dipivefrine;13-Sophorosyloxydocosanoic acid 2M+Na;M+2Na-H Multiple InChIKey=OCUJLLGVOUDECM-UHFFFAOYSA-N;NA 725.4008 26.4 4;4 725.4812_55.1 0 0 0 0 0 1106739.658 0 1568792.857 630745.3 0 1361448.563 1250474.616 1326670.442 1172308.306 921310.5202 2058779.767 1251477.287 715306.1495 1054776.259 1954783.253 1284675.654 1354714.238 891990.11 740152.8994 1347154.062 2300759.922 494286.8925 1397704.696 2091021.94 0 0 1688735.128 1228217.143 1607309.356 1799808.879 1715709.071 858730.3702 554510.8929 955391.7916 1030523.723 741505.4845 655456.3445 972790.0877 1106215.01 2103993.35 3675627.815 0 0 0 0 732057.6938 0 1579255.473 0 1384970.025 1017497.044 0 2017657.36 1015761.113 1153916.584 3186918.5 705411.1313 1868771.273 680109.7651 555431.1986 2204375.393 1022307.912 1743300.977 1041693.952 997177.4152 1528547.495 1515163.101 0 0 1679808.062 865878.9967 1323815.859 1151171.18 1113500.375 1077867.618 1778713.692 2385406.278 826713.8828 1101174.096 673208.6689 1723994.535 929512.1802 884507.4459 895905.7963 962424.4747 1480637.455 935637.29 1489332.5 1274364.459 0 0 0 0 0 0 453494.3916 403791.9413 854740.0085 1104026.143 1578700.692 688234.7326 2233054.853 1214296.994 0 0 1554011.147 4052089.761 3643428.29 2636675.166 0 790875.5856 0 2193461.049 1546219.274 919932.5917 523045.525 0 0 1108781.776 0 550254.2835 0 1685694.244 0 0 1764571.56 1046810.518 2011745.314 1540563.768 1169617.369 1304797.76 1787914.611 2094981.765 1054122.421 611213.7213 1289711.536 0 0 0 0 0 929604.3336 0 0 0 1352980.04 2074490.058 1013028.938 3648113.75 1028058.586 1754849.655 0 0 1802888.302 824351.5078 0 0 4601089.305 0 2549585.781 935801.3974 572951.7508 690388.4538 488116.4186 797619.5089 1260253.881 0 985399.5208 711022.5546 1219076.74 1205770.574 1162496.173 1768580.296 2031048.633 778440.4745 0 1736326.64 1227868.164 1257310.852 1500738.415 991118.5549 1193645.974 905682.0305 0 0 1660043.717 C11609 Nigericin M+H Unique NA 725.4812 55.1 3 725.4924_26.1 0 0 0 0 0 0 0 0 698684.7976 0 0 185414.1944 311212.3726 0 0 0 0 216521.3516 0 0 0 1951382.53 0 625947.9045 0 0 0 172777.1358 0 0 0 2055249.759 0 0 0 0 682065.2572 435286.8757 0 473510.9582 0 0 128664.8155 39822.96372 0 0 0 0 0 0 0 0 0 0 0 0 0 0 87973.10051 0 0 0 168537.3769 0 0 1414628.927 0 0 1881830.586 0 0 0 0 0 0 0 0 0 250463.0557 0 0 0 326903.6006 0 429335.5117 0 312024.7906 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4002610.633 0 0 0 297851.0238 0 0 0 0 0 0 0 192158.7831 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3432931.201 0 0 0 0 0 1979370.346 0 182521.4275 0 0 0 0 0 0 2795828.75 0 0 0 0 0 0 441062.239 0 325821.0308 0 8265015.772 0 445827.6758 0 0 0 0 0 452636.3032 445502.3863 341279.4025 352464.1051 372023.6439 0 0 0 424426.8376 0 484686.6313 497020.7998 0 0 317326.8122 0 0 0 0 0 0 0 0 0 0 0 - - - - - 725.4924 26.1 4 725.5214_28.4 7266162.819 5752477.751 13261591.85 10832403.96 0 0 0 2814444.289 3209565.382 2871548.393 2340838.522 4222543.827 5069933.617 3191646.628 3465717.66 2814659.946 2906054.657 2349903.933 4160849.488 2825902.26 2059396.447 2654208.443 0 2901340.77 0 0 1496324.807 4987566.47 2406147.585 0 4471669.918 2232573.542 0 0 3264922.373 0 1918912.708 1501527.538 1757226.427 3829480.337 0 1273762.985 1989874.303 1748606.141 0 0 12926199.17 19933375.35 9691377.431 3954657.856 15684355.94 12821416.19 823473.746 0 3898164.963 2592675.097 0 1005040.742 4556878.296 3434226.295 4856234.671 3006687.533 3338951.746 1569065.081 2916409.126 7323371.637 2466843.592 4617541.229 3491006.225 3466708.377 7731052.312 5803666.305 2553354.563 2987089.944 1275573.867 5167914.262 4395052.125 1604606.134 2414599.039 2394673.757 3869363.17 1504734.094 4108717.268 2465625.801 3820661.693 2423167.244 3028893.115 1140710.568 2126377.453 1303020.091 4686771.237 1968261.498 0 0 18511882.63 20203765.36 5187798.889 6264607.006 13055946.83 8805769.517 1400523.543 1326372.938 2362302.981 3704997.152 2798309.459 1248438.052 6339376.87 6801998.338 9107819.539 0 2932774.459 1298054.517 2770087.68 3117397.54 9193437.221 4509741.72 4673094.671 4585747.755 4935715.737 2036154.412 0 0 692070.4267 2279501.519 3407077.868 979774.5216 0 4560026.703 4701894.659 3053757.914 2498559.374 1216929.51 5011520.045 6073758.498 4645645.558 0 1745269.813 3898641.238 3423206.274 3919621.443 0 0 7149561.532 17559679.18 7851727.765 5698129.608 5161669.107 0 0 0 3575974.309 2446699.804 2531931.85 0 2805512.78 1933542.125 0 0 6567255.855 1254200.528 0 1852159.938 0 0 10091896.73 3621886.665 4264617.817 1414307.607 449473.2274 3576162.802 2406044.57 5406311.268 1565649.751 4251323.067 6933837.052 5319853.555 942267.2002 8531730.122 3509560.324 4352487.389 2787361.341 4712396.385 3279453.751 1835540.351 2025353.275 678085.4167 0 12392108.95 15251978.53 9394241.175 18702958.77 C15935 (2S)-Deoxymyxol 2-(24-di-O-methyl-alpha-L-fucoside) M+H-H2O Unique NA 725.5214 28.4 4 725.5562_53 0 0 6222506.945 705153.9019 0 2799046.527 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3332160.721 177851.7164 5568633.699 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3161749.372 0 0 0 0 306941.2412 0 0 0 0 5779829.962 0 0 0 0 0 0 0 491009.2771 1748476.202 0 0 0 0 0 0 0 0 0 573603.9384 1135743.843 0 0 0 0 0 0 0 2557500.923 0 0 0 0 0 3092862.183 0 0 0 0 0 0 1031216.628 644165.2773 0 1025436.061 3014477.141 744898.744 1198667.456 795469.9059 0 0 0 0 0 0 0 0 0 471177.195 0 0 0 0 0 0 0 0 461394.6574 0 0 4603873.474 0 0 0 0 0 0 0 511440.1272 0 0 0 0 0 0 0 0 2041650.73 0 588717.0161 6297565.435 659806.9888 327159.9616 0 0 0 0 0 0 0 0 0 5770485.406 0 0 0 0 0 0 0 0 0 0 0 341952.6949 275510.9053 0 0 0 0 0 1049944.186 0 0 0 0 0 0 0 0 0 0 0 0 0 1065743.622 0 4672956.209 - - - - - 725.5562 53 4 725.6698_23.6 0 0 0 0 0 0 0 0 183112.6459 0 0 0 923008.4896 871283.7734 0 540352.5619 0 580840.4919 0 916076.0775 819936.402 0 0 725469.9154 0 0 875451.2459 1490386.487 0 0 564000.9699 0 0 0 2869549.072 0 0 1986745.932 0 1973488.667 0 1684007.474 0 0 0 0 0 0 0 0 0 0 0 0 1491003.975 0 0 0 0 529592.6098 0 0 2097277.803 0 0 0 0 0 1718670.268 0 895965.3656 0 0 0 2629723.619 2002636.092 273223.056 1743145.956 0 0 994400.8425 224640.4495 1827981.388 0 0 0 2002129.587 0 0 0 733876.7551 0 0 0 0 0 0 0 0 0 0 0 0 1509996.495 0 0 0 1327904.707 0 0 107096.9867 0 0 1520038.201 263654.2446 0 2685942.502 0 811601.7206 2147171.939 0 0 0 591428.0147 473194.8158 0 3341667.613 1743583.622 0 0 0 0 0 0 1303900.016 559586.7956 0 455630.7455 0 926365.8152 0 0 0 0 0 0 0 0 0 0 0 0 420057.6408 1932892.782 0 0 0 0 0 0 0 0 0 5697020.012 805961.2814 0 0 0 0 1064374.788 0 0 468864.5983 1311037.912 445279.1595 0 0 0 0 928793.7954 2112158.371 0 0 788512.8452 0 0 0 0 0 0 0 - - - - - 725.6698 23.6 4 725.7603_23.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1503567.124 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3278183.527 0 0 0 536958.4832 172579.7413 0 0 0 0 449344.6613 0 0 0 0 0 0 0 0 0 0 0 0 237004.3598 0 0 0 586259.0642 0 0 0 0 0 0 0 0 0 0 0 0 0 1107382.079 0 0 0 0 3298735.734 453473.0464 0 112535.0355 0 0 865664.1419 383551.6969 0 0 0 918033.7221 0 0 0 457703.5893 0 0 0 0 140933.939 0 185862.9688 343934.1026 0 2434982.362 0 0 0 0 0 523226.0602 132588.584 0 0 0 0 0 0 0 0 0 0 0 165717.6246 0 711444.255 384536.3757 233653.0457 0 0 282911.022 171786.3054 475853.2804 335174.2772 0 788642.8623 565404.7442 0 373902.7233 0 0 1131751.125 3605303.919 369749.2481 717559.0538 0 267733.7929 333773.8581 657417.3417 904996.7452 0 635842.6626 0 0 0 0 0 0 0 0 0 0 0 - - - - - 725.7603 23.7 4 725.8359_23.8 0 0 0 0 0 0 258281.9551 0 761182.3647 375608.21 0 0 630481.2684 491398.2623 353873.3959 744465.934 601230.5144 511378.3511 846411.9819 214487.2701 0 0 0 329397.0509 0 0 414963.7237 203053.1951 0 0 268574.3315 673035.5985 0 0 198835.4551 4703933.342 467482.5857 0 245861.8016 0 0 0 0 404505.9101 0 0 0 0 0 0 0 0 0 0 240289.4587 97385.77061 0 239524.3715 295477.1951 0 0 615382.171 631470.8951 0 0 592293.7892 204666.5857 1863979.854 660408.6081 0 2094386.616 2076509.584 0 0 0 0 792537.1952 0 0 698475.251 1786766.003 132738.0938 1042610.44 214148.0799 0 247277.6801 1326838.302 0 429332.6607 400085.3513 0 652922.0915 0 0 0 0 0 0 0 0 0 0 438314.135 0 2329249.924 153785.3046 633387.0619 953800.9005 1431735.606 649761.306 193477.8917 0 0 0 166341.4751 393062.3535 527223.302 617839.4817 0 539646.6734 0 0 632490.3655 206712.185 1436155.312 276227.6449 357425.5867 0 2695298.805 300983.366 485337.7141 2802635.959 0 568623.5073 385911.5888 394649.4838 0 807775.2246 302899.4666 353757.6688 0 39293.34884 0 0 0 0 0 0 0 0 360678.1905 0 0 0 0 0 0 0 798300.6951 731597.5995 0 0 0 0 0 677646.2472 337927.1292 0 0 1461958.008 59805.28198 1413192.023 144718.2984 99158.32694 0 351366.4859 678621.133 490163.3643 0 1262304.938 0 760449.3118 1187963.813 0 0 0 0 0 0 0 0 - - - - - 725.8359 23.8 4 726.0077_25.6 0 0 0 0 0 0 1003733.001 450663.4611 1278340.36 293639.4434 952308.0015 913793.3745 1810137.792 1069465.712 982856.6095 947045.8683 799344.7983 1198236.695 928489.7177 1448815.316 1164599.244 1630108.965 0 2176559.968 0 0 617539.7099 2270529.968 713286.8909 29263028.12 3188698.869 680886.5778 0 529139.9132 1572678.16 16305210.23 505311.133 433201.3031 172978.8052 2233537.327 658521.2652 477591.3184 477269.0774 1065689.614 0 0 0 0 0 0 0 0 0 0 4079132.654 2341430.682 2365414.879 0 1212822.307 477058.1678 2258023.423 434215.3072 0 3993725.203 2693296.802 3332120.37 0 719450.8343 0 0 9231994.109 2590807.592 0 0 0 2436874.63 3603223.801 1141055.454 2079809.219 0 9710626.656 1784052.402 7029154.681 4298610.62 6896050.401 3951934.405 2808404.05 2789822.315 1403643.15 0 0 7891559.86 0 0 0 0 0 0 0 0 0 0 0 5561067.365 0 0 3191910.398 5641510.21 6155589.543 3212095.307 0 4454772.685 1707532.279 6670478.364 3083629.906 3271769.389 3669041.537 7155532.272 3049967.105 1594910.594 0 10233692.31 0 6914883.076 2566284.035 0 790085.0042 3504786.526 4894625.388 1752709.766 0 4068607.742 2453059.643 8073308.573 0 1501698.387 853965.8722 5236825.556 2068560.506 3652103.704 0 0 0 0 0 0 344411.4711 0 0 0 1677944.241 620920.0878 1162727.177 529537.1216 1065358.523 1065280.388 21800994.08 27709948.82 1017985.444 901682.9307 1217950.808 862259.7137 500285.9543 1237613.715 1592119.445 0 1194236.953 1426809.371 0 1240664.366 1302040.119 1871166.918 1089319.487 1167474.565 1378776.486 2594277.609 1833137.849 2883922.852 1021479.919 1634065.637 977164.2676 1509350.381 1759358.541 1155033.742 501978.2432 0 0 0 0 0 0 - - - - - 726.0077 25.6 4 726.1714_23.7 0 0 0 0 0 0 0 62370.58789 524657.0209 0 231063.7949 0 2437695.096 82972.50969 152017.7206 108031.8451 143166.9055 148449.75 147965.4278 350509.33 211017.1512 0 0 0 0 0 0 620202.1655 50369.72541 0 226217.7518 99132.85817 0 58368.41981 496454.7988 0 124644.4012 0 177613.2389 229089.4007 37452.07915 0 220344.6938 0 0 0 0 0 0 0 0 0 0 0 40248.03938 112828.7468 0 0 238981.4127 136254.7669 55604.63117 266817.0814 0 153614.5029 75306.07987 154264.3258 50600.42319 177586.4885 101036.0175 0 858530.6919 342928.9378 0 0 0 405090.2465 287270.3047 0 0 77451.82937 463040.7281 1068213.549 1191771.37 280832.1033 373919.0743 548511.4953 49825.78094 0 173739.321 450673.1311 184253.3665 107210.2878 0 0 0 0 0 0 0 0 0 0 0 314132.0711 0 339401.5981 0 746425.4209 628737.1395 478868.0073 409641.3431 0 240352.7588 572680.5246 618268.6388 364277.4947 0 930508.8163 295345.5354 0 0 0 1327809.447 0 155723.2278 0 0 448123.9081 0 245690.0782 298117.0052 0 551669.9764 0 0 0 0 112038.0065 387210.6173 279350.1511 0 0 0 0 0 0 0 0 0 0 161145.972 197680.6117 131325.8184 219751.0043 158122.3702 142413.0891 0 0 147820.7829 276710.1214 176178.7433 130516.3819 0 131431.4289 234819.1313 297027.3439 163035.1749 0 0 137695.5175 152282.7333 210998.8576 155230.3247 396569.766 139199.4616 159834.5204 162394.1122 228064.4474 256322.5529 144014.0559 163022.8415 193278.958 139003.1321 138335.9408 357423.8255 0 0 0 0 0 0 - - - - - 726.1714 23.7 4 726.2571_24.2 287520.8087 0 0 0 67524.20713 190549.2729 109286.1438 545285.4226 418595.1658 749548.1983 1027377.093 1187061.865 0 433808.7569 944350.3745 0 184039.4772 275882.4279 0 451539.6229 0 0 0 0 414630.7152 319686.0052 523314.8619 1906247.552 395195.831 1071424.258 1061831.728 930202.5161 76013.1093 584623.6518 1120413.808 0 413211.7656 0 2215618.485 124817.3962 0 0 0 0 364931.1442 415038.0453 0 0 0 0 0 0 0 95565.31003 0 0 617791.6694 166849.6847 301040.366 129821.8426 452996.7753 1201044.625 971684.118 0 0 311964.8017 353943.0317 1851731.166 244927.3984 515825.0254 661169.32 248973.9339 236927.5112 679112.0366 259029.6125 819745.105 516664.5869 2907612.814 656423.9062 352859.1653 1623746.481 2105818.199 400954.2442 454923.6826 333430.349 333457.1242 270185.9487 597639.9226 0 1850366.539 1659136.649 314256.1241 371840.6692 257985.5307 0 0 0 0 0 0 0 0 464175.5352 723720.1129 332766.1764 0 539098.8938 0 380881.2309 696607.4675 0 185281.0954 1013948.534 48490.09854 0 0 865545.4867 1015968.632 1009235.146 0 0 0 308367.3707 429389.0677 677930.798 0 409074.1577 1615088.096 912702.7766 957870.1428 810732.8433 966884.107 1288870.67 1314106.024 2751855.811 0 359413.4658 1549733.799 158418.1659 787006.7099 403463.3533 198666.6489 0 0 0 0 0 0 245054.0612 344118.1098 428694.8953 398749.6295 316850.5312 390700.8534 417331.2546 494729.1936 184865.844 572722.8001 371576.0412 541086.894 737709.9597 476734.0445 0 3982739.65 1020784.281 306142.1544 1563841.244 421940.0431 277629.5743 380377.6295 721885.1872 0 305142.0615 1937009.91 419176.3711 512270.6983 439397.9351 1162632.321 434702.4204 362154.7688 1488760.152 577640.8377 189316.8948 537010.322 772966.718 433824.337 336543.14 0 0 0 350963.2461 C06783;C09834;C09835 Pradimicin B;Sanggenon C;Sanggenon D M+NH4;M+NH4;M+NH4 Multiple NA;NA;NA 726.2571 24.2 4;4;4 726.3358_23.8 0 0 0 0 0 0 128263.4287 211348.267 227109.0397 238797.0031 199908.2785 264576.3943 408153.6821 263685.7829 223739.6595 254361.3765 273925.6081 300064.2639 388315.8839 199442.3327 437202.2438 193846.8652 0 314831.1758 0 0 180301.296 1188650.113 186669.3196 0 420877.3747 253981.9131 0 269916.0427 224879.1283 0 187368.5325 331925.8555 249392.8571 242214.0368 156497.2717 92405.60683 211300.0251 200097.1277 0 0 0 0 0 0 0 0 0 0 767383.6351 108857.7659 0 201877.0268 230290.4934 238907.6368 179244.2112 244288.2664 510354.4321 0 1426926.78 560680.6754 0 375392.8383 478641.2617 108529.0702 181071.8354 291252.1586 0 0 0 252545.2547 257719.7714 113747.2503 341669.5255 1105225.881 456825.3039 100570.4031 501719.9318 486498.4996 503014.1034 427123.3608 247892.5288 0 177390.0094 0 379324.1692 176153.3324 0 0 0 0 0 0 0 0 0 0 0 418990.121 420763.4299 4093.578446 334901.9351 537449.8497 460464.0414 335969.1442 361316.5632 103525.9024 311706.256 129781.2671 545252.7938 212455.8099 153332.2815 237472.4325 437637.4107 628090.4493 0 0 303089.9138 621701.6294 536042.4617 161293.2861 1299799.939 422898.0887 370045.2558 152064.1888 117610.368 0 467858.9632 372302.8505 189364.061 183888.9608 0 245791.4189 333975.2242 768822.0331 0 0 0 0 0 0 0 0 0 0 232709.0199 99739.43027 98069.52388 155351.4676 205529.7228 124618.2996 0 0 382930.4246 208037.1156 0 181645.9069 0 801334.692 0 317515.2869 151756.8117 0 0 515177.7899 418217.3301 693521.8672 256067.6968 445265.6591 212123.7251 1429255.467 250226.0644 444630.3246 51014.7435 273011.9776 374304.2637 368281.7585 417139.9466 290666.5765 0 0 0 0 0 0 0 C17707 Lividomycin A M+H-2H2O Unique NA 726.3358 23.8 4 726.3454_103.2 0 0 0 0 127051.3297 73021.68502 0 0 0 0 107469.3949 0 0 0 0 0 0 0 0 0 0 0 129588.9018 0 247498.0545 0 0 0 0 0 0 0 0 0 0 0 52491.80662 0 0 0 0 0 0 0 149615.7531 139487.9011 0 0 0 0 0 468041.9657 0 223563.3308 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263149.6993 152102.3321 74208.63542 78282.30721 0 0 0 0 65374.78556 0 0 0 536743.5146 0 0 0 0 0 0 147752.7617 0 107200.7478 874611.0754 727634.8489 0 0 0 0 0 0 170399.1331 170268.2879 0 3530185.676 0 0 73732.22062 191106.0644 70492.58038 52871.91267 0 157758.4553 70896.51742 192807.3234 65746.3201 0 88611.65427 84739.50508 292377.8049 114425.6203 87402.01484 94504.03161 161158.5303 62919.30372 117582.7358 0 71040.66431 723664.4817 77853.02998 157579.2897 0 0 1476479.345 58295.74476 103461.227 120494.4486 114748.1184 92747.12264 0 155506.6692 307916.3508 255360.0151 0 0 0 0 0 0 101354.1118 94546.95461 19714.52715 0 30798.10907 66441.09986 0 0 0 0 582617.4965 0 0 98356.81857 0 0 0 21592.65848 0 0 110318.2522 0 0 0 41424.72423 0 45353.47047 0 148523.2603 83547.6331 0 108153.9692 333969.5934 44847.28227 38768.0183 54540.35874 0 233369.7463 1167653.008 0 0 0 0 C17707;C18005 Lividomycin A;gamma-L-Glutamyl-butirosin B M+H-2H2O;M+ACN+H Multiple NA;NA 726.3454 103.2 4;4 726.4803_55.6 15987815.86 11346386.3 13446328.21 8583902.686 7118553.289 7003734.389 5671490.005 6520039.108 6630234.809 7547129.247 7184279.893 7175625.048 6416670.321 7090810.174 6070262.632 7645391.475 6303459.248 5479979.813 7152411.185 5925305.291 6289198.587 8418663.644 6027662.553 6370195.311 6637235.576 8639824.994 5802414.015 7669427.731 6911315.425 6900346.194 12239585.58 6612051.521 6403325.173 6872722.215 6743435.765 6281290.565 6297868.71 6880226.576 5644625.031 6337077.219 9145692.469 7227928.662 8006864.668 7302776.745 6432614.999 6768462.279 6615383.833 5115298.813 4834491.983 218713.302 3476954.22 8773571.723 3816443.059 3723368.548 9141019.788 6903881.963 7659976.158 7416681.889 8371186.859 7649440.877 7761395.636 8201656.785 12889062 8847806.649 7179055.691 5299279.327 5816092.528 7141293.816 7127228.396 7038368.411 7135013.724 8837379.574 2263417.534 2372403.861 8189600.415 10417358.08 9129475.502 6211667.987 7552806.591 8358566.026 8257300.241 8689906.322 8089756.473 9448478.92 9019646.27 9509043.344 8418671.435 8612560.987 7053653.045 10523135.44 7250593.045 8127844.345 6600918.555 6351381.412 0 7542070.75 0 1880648.883 2065546.079 1840921.643 3151498.144 2972796.294 8742043.761 7157367.969 7281438.478 7795704.85 7294483.434 9037232.676 14884458.11 5889598.454 8574762.02 5841552.954 11011538.48 7515340.954 6253487.791 6890559.864 7614515.627 8218492.964 7928238.027 8344957.029 2906875.502 2798696.38 7323678.633 7353079.148 7757422.683 8650948.63 7684395.882 12365139.57 11110647.34 8690323.689 9521313.124 7334731.824 8313587.835 7037302.357 9513699.228 7338363.664 7450958.56 7477199.758 9416321.318 8380472.828 5975961.976 6085861.727 1602943.293 1677499.652 8769985.941 1937870.383 3274221.674 3031529.153 3754166.388 3908973.042 8644831.258 5571092.565 5454508.095 5788523.373 7473002.409 7837053.436 0 7774626.678 6220558.345 7420888.608 10201501.86 10515724.81 8637894.375 8342402.253 8155728.696 7429892.857 7391228.971 3783963.02 3600798.587 9407592.819 8621365.829 7175564.556 4422842.476 7505951.566 9661903.684 10367545.35 8075184.883 6340395.594 10480117.55 7435758.695 7963226.247 7629383.665 8340094.94 7994457.166 9067769.406 5929868.073 6004154.577 6289927.175 9471732.626 2143975.516 6753917.473 C09609 Pilocereine M+H-H2O Unique NA 726.4803 55.6 4 726.4862_52.9 0 0 0 0 3830263.885 5487710.828 3157075.808 3059979.067 4311676.394 4963125.658 3481554.023 5379185.015 4524726.026 4878434.679 2779309.895 5381237.863 4805340.49 2870398.353 4632190.285 3035847.099 3342043.54 7526928.22 4913271.19 2827700.387 7616391.753 7845550.633 6121396.398 4798042.299 4365998.347 12912942.87 4724899.434 5030391.981 2901076.789 3189293.88 5496811.717 17611518.66 3879503.24 6170705.381 4707179.548 3126570.701 3395833.974 6438706.787 6957591.178 5184835.557 5979055.947 8476933.098 3228819.985 3023337.319 3783399.378 5488584.263 1207859.128 0 5790104.884 4831725.57 4385509.447 3604757.04 7852073.793 4639220.867 3966798.2 3786936.738 5871587.07 6077682.044 12165751.4 5852819.58 5780650.732 4142956.372 2513609.853 4253525.86 7783912.946 6626150.402 6163374.22 4013116.735 2075863.916 2173879.038 5439887.474 6711214.686 7862144.871 4281333.14 4583938.72 7732990.836 8002345.294 4708653.079 6583620.569 4899645.186 4417182.76 4893980.89 5193867.723 4138121.955 3529574.544 4965510.305 3694273.121 3859181.187 3632236.524 6307425.672 682098.4517 696408.6629 468284.9723 2399085.976 4536297.715 3968022.473 1939813.724 2124477.334 5890855.732 3186061.034 3657691.414 3740511.832 5879974.267 5968885.273 4652382.894 3852122.524 5315860.483 3390131.329 7391367.984 4674633.734 6394333.712 6002475.221 4566273.874 4580695.916 7311312.559 7284532.388 2077646.829 4919447.309 4768058.291 3521792.355 4532662.971 6673126.06 6174602.715 9285014.122 6643453.616 9727131.418 6151518.859 3931990.133 9283458.037 4299732.293 7993461.089 6495638.806 4467623.048 6681274.613 4539744.642 4830754.387 3301618.98 3671026.396 2953045.76 2015906.891 0 2137739.32 3303651.961 3784389.218 2684567.337 2886404.026 5216237.186 3578650.373 3310489.322 4277093.666 4948785.981 4439067.321 0 21854617.45 4526714.14 4359052.688 5409844.669 6110102.17 7174203.646 7434202.026 4699240.722 6075866.182 6476157.402 3628983.161 3864569.108 7838131.425 5079905.083 4196488.881 2351115.413 5706969.763 6674284.313 6794952.826 4051184.278 4189806.29 8451456.653 4360027.232 3648048.798 4481005.647 4872110.473 7447408.1 4732817.49 4758577.652 3018369.301 3085439.125 8136237.393 1825754.861 4499457.989 C09609 Pilocereine M+H-H2O Unique NA 726.4862 52.9 4 726.5104_26.1 0 0 0 0 0 0 4709892.601 6197970.298 8102696.741 7961863.315 6493468.09 7359256.641 11225334.22 7841897.596 8408716.359 9243871.012 23473982.78 7012763.889 11884920.68 7093503.289 5713686.649 8723718.41 0 8950565.478 0 0 10161135.71 16059466.19 5693146.308 9457606.652 14088960.27 6645827.565 0 8124057.096 8902876.699 0 6747346.699 9047590.263 4749398.433 7282219.034 10365199.13 8269605.069 9320547.797 7322072.36 0 0 0 0 0 0 0 0 0 0 12896243.09 5198716.173 0 5967504.228 11024123.01 6949410.713 7250507.468 7514203.366 12615973.5 1794714.209 9048697.173 14945148.08 9284582.63 4649011.272 10550282.67 2519021.476 22887880.37 11383405 0 0 5181100.281 10683702.89 11159149.46 5684588.299 7041356.145 6025214.29 10794909.34 6901880.238 16346491.86 9453462.344 10487514.53 8219806.465 8118364.273 5316394.239 7139216.63 5930705.109 5506304.286 8654690.887 0 0 0 0 0 0 0 0 0 0 6763962.39 8437689.533 3823834.575 3551076.385 8237511.278 23753893.73 19481121.39 8830461.154 5582439.797 3659674.37 8240822.089 10154767.24 15625499.73 8187535.139 8830467.078 10295560.62 12456828.82 8573187.115 0 0 7812573.886 7071539.187 7915624.102 8354146.363 6619367.287 11388813.36 8167431.729 6066502.588 7019228.142 7574695.913 13723069.15 13815006.45 7530816.515 7786975.234 7194578.674 8703444.587 8397421.497 9177625.894 0 0 0 0 0 0 0 0 0 0 11226201.05 5231442.407 4345436.956 4553121.4 8550679.695 4304784.969 0 11555905.27 10200647.96 5717715.904 8083781.138 7717199.634 0 5287743.293 10603956.26 10177741.07 10987924.46 0 0 9945200.567 7142353.269 17298241.44 6891581.112 10305143.31 8032257.85 11055833.66 8936886.732 17336166.83 9654331.182 9891817.183 8343184.292 11580642.21 8043275.385 7040686.743 5095264.526 0 0 0 0 0 0 C13880 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine M+H-2H2O Unique NA 726.5104 26.1 4 726.5289_26.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1942000.452 2045962.997 0 0 0 0 0 0 0 0 0 0 0 0 1559181.64 0 0 705278.2107 302803.9648 548886.3775 0 0 0 785579.8072 0 0 0 0 0 1339339.704 0 0 0 0 0 0 0 1118205.783 1001605.123 0 0 1914427.63 1926990.055 0 0 932000.0197 455826.2398 0 0 0 0 0 0 0 0 0 0 0 0 423646.8731 0 0 0 0 0 4265375.377 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1090759.782 762787.7414 0 0 0 0 0 0 2719140.77 2299725.004 0 0 0 0 0 0 0 0 0 0 0 0 1377493.28 0 0 0 0 677664.2193 3101456.502 0 0 0 900734.9087 0 0 0 0 0 0 0 0 0 0 0 0 757622.7233 1726742.849 0 0 0 0 - - - - - 726.5289 26.7 4 726.5421_30.1 6767819.762 5477164.895 8868938.945 8625544.01 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8410782.615 13994925.43 6231095.789 3608241.325 6635859.767 7799779.595 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10617602.59 10211318.82 3077902.736 4192292.182 8814945.494 4399498.528 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3789132.629 6588036.528 6244973.144 4195498.217 3884197.035 6095395.288 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8673663.154 5565587.573 5337116.998 11320938.39 - - - - - 726.5421 30.1 4 726.6738_50.9 1164842.213 0 806158.793 709278.7634 3253737.984 3663492.815 1937974.491 2795720.653 2575633.577 4562979.439 4912047.036 4541157.187 3026902.081 5098127.621 2816896.803 3669491.773 1807998.385 1722546.2 4103888.209 4145523.597 5346321.757 3809780.054 1363758.36 2712315.11 2985802.174 3534522.083 3235696.897 6741347.585 3560384.756 3532996.892 2358722.189 3545087.806 1961637.154 2502084.349 3746155.342 5279220.169 5544707.318 2368852.609 2351806.616 2974586.108 3272804.188 3472257.122 4461420.392 4047291.322 3200056.713 3219439.768 333148.637 482183.7667 0 0 1262238.808 794318.8001 2133146.106 1749578.215 4145680.295 3763988.596 3112944.602 2463405.716 3040193.754 7270696.499 2699034.899 2232308.631 3852110.472 3205930.515 2950000.359 3529333.658 3588495.001 2872672.674 4251666.533 3758817.786 2658901.899 0 1404639.016 1425392.96 2936001.423 4406726.539 2709306.617 3397862.455 4007775.637 3399049.604 2798049.23 3147434.248 4543001.064 3737576.519 3232906.209 4963824.754 3439663.535 1986134.51 3564584.446 4368338.313 2804632.077 3991320.915 2658966.609 2488486.044 879785.7676 3758591.7 0 0 1412385.129 1368958.262 1663640.474 1694137.057 4774431.973 1002532.169 2427618.733 1071949.662 3700209.215 3417052.234 4423588.821 1677256.372 942177.1746 3072562.649 4043232.684 3842071.319 1603182.211 2155671.342 3159557.666 3808303.066 3776577.137 3636242.211 1850096.082 1739313.055 3169132.916 1987970.819 3011843.97 4413888.153 3066012.124 1534430.127 3734056.192 4260755.695 3835002.954 3513315.089 7425568.976 4043398.512 5247000.44 3312641.931 4419941.791 3216040.834 4729816.918 2463032.7 2464153.689 2290740.464 2458840.89 0 0 0 1681000.709 1266781.478 2226316.813 2203744.261 3667001.038 1777781.26 1792735.403 2622990.316 4491345.804 3159473.195 2285455.224 2104028.426 3232246.702 5327703.163 3696571.563 3654510.171 3740753.193 2278098.381 3096141.145 3220097.884 1127509.748 1949151.441 2404365.677 2269598.628 1914702.851 1164477.027 1071094.2 4394180.984 4186700.129 6100331.999 3795666.301 3041172.623 6331972.781 4619765.663 4119076.808 4689313.954 2065104.182 4609196.468 3469182.966 3125474.513 2940157.533 975486.2437 987889.0421 0 2296009.576 - - - - - 726.6738 50.9 4 726.6958_64.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3664046.849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1352520.616 0 0 0 0 0 0 0 0 960542.3822 0 0 0 0 2620771.757 0 0 0 0 0 0 0 0 0 2337766.651 0 199367.2563 0 0 0 253952.0076 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1471424.691 0 0 0 1886857.685 1585278.502 0 0 0 0 0 0 0 0 0 0 0 380798.8323 0 0 460372.8836 0 0 0 0 0 0 3943547.104 0 0 892968.0544 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168872.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 667338.4186 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C14699 1-Hydroxychlordene;Chlordene hydroxide 2M+Na Unique NA 726.6958 64.9 4 726.8246_65.5 2605200.053 1663451.451 1669263.505 1523799.695 3029258.655 3008439.152 3390832.775 5339734.993 3642553.139 5987288.128 5135326.155 4017808.173 3503775.056 3687162.689 3762281.169 4491681.615 3431976.368 3279515.713 4335952.285 3426603.085 3222027.36 4833570.736 2396762.427 4030298.493 3865864.207 3430451.999 3747378.992 2996594.554 4595330.689 4828458.284 4130696.852 4020998.655 3775287.625 4537616.595 4071559.792 3501475.378 3479808.175 3756564.164 3474023.751 3685765.973 4118180.559 4495118.836 4264442.61 4254767.275 2842556.756 2825143.528 1679426.103 1718495.62 1382563.889 1460040.108 1364830.212 1132015.383 2678323.367 2408992.498 4451990.718 3961902.557 3534013.57 4396806.706 4599053.111 3834732.071 4572759.403 4344800.956 5206328.013 3852286.868 4384496.301 4070505.034 4089437.716 4223627.543 3975228.265 3972731.98 5419945.45 4332411.834 2220891.009 2093582.943 4004784.174 4404759.15 4044733.432 3413445.855 3775574.276 3943070.535 3905051.918 4208747.71 3948389.812 4148091.517 4190107.602 3777342.608 3786440.968 4363043.302 3678841.602 4183334.511 3767041.56 3663689.048 2800018.189 2568723.352 1754794.973 1094088.022 1177169.674 1380502.65 1567693.011 1565050.784 2129304.678 2241307.134 4834797.944 4636560.663 4370403.01 4512918.28 4217194.068 4606759.983 4495309.197 2680325.643 4196724.796 2733648.943 4553741.454 3749654.466 3365288.827 3795238.233 3999052.713 4844357.837 4294687.862 4322906.062 2292662.386 2356671.842 5238623.465 4076929.444 3834622.857 4247505.831 3875055.202 4080224.054 4577536.902 3580860.107 4257467.075 3713794.064 3673124.591 3499187.454 4375656.648 3718078.147 3684878.761 3875280.68 4119312.926 3765080.922 2479553.989 2482844.465 1431890.222 1439892.813 1320749.468 1745986.344 1802973.644 1925412.363 2229933.061 2770224.16 4013093.605 3482022.29 3214857.991 3135430.945 3546227.279 4051516.548 4953176.261 4365694.886 3415361.66 3757443.09 4453991.796 4468040.765 3758220.649 3958969.517 3782159.686 3453517.146 3910275.206 2239258.295 2324628.505 4719879.015 3814170.231 4041697.631 2747557.823 3692962.252 4404060.543 4577313.889 5022639.168 3724868.806 3347531.59 3557408.292 3736277.504 3800931.66 4553555.467 3471721.732 3951405.192 2900433.36 3092365.271 2367796.346 4481080.477 1641536.202 2925707.492 C04623;C14187 DDT;111-Trichloro-22-bis(4-chlorophenyl)ethane;111-Trichloro-22-bis-(4-chlorophenyl)ethane;Clofenotane;Dichlorodiphenyltrichloroethane;111-Trichloro-2-(o-chlorophenyl)-2-(p-chlorophenyl)ethane;op-DDT;2-(2-Chlorophenyl)-2-(4-chlorophenyl)-111-trichloroethane 2M+Na;2M+Na Multiple InChIKey=YVGGHNCTFXOJCH-UHFFFAOYSA-N;NA 726.8246 65.5 4;4 726.8931_77.9 0 0 0 0 0 7284442.107 6054901.391 2773961.527 0 13405370.4 0 0 0 0 0 0 0 0 0 3168554.86 419791.4169 0 0 0 0 0 0 497411.0402 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 806769.8665 0 544186.1947 651677.5393 4272925.478 0 0 2507341.942 860908.2982 0 0 0 0 0 0 0 0 0 471803.4267 0 2593860.502 1165528.096 8761312.093 0 2198610.376 0 0 3448013.708 5958568.831 0 0 0 2996610.84 0 0 2902706.149 591670.1954 3463501.398 520285.157 445808.8005 0 0 0 0 0 0 0 0 1009979.393 0 0 0 0 2841209.966 463427.7419 0 4561358.463 0 0 7609286.68 0 0 12364016.76 0 2773721.351 10393891.99 0 0 1922865.957 2299623.427 0 258729.9484 260688.9261 0 4870670.073 0 0 0 0 0 0 365466.031 0 428040.6755 8315442.804 615752.7692 0 0 0 0 0 0 0 0 0 0 1403940.734 2439286.593 0 9572461.691 382785.1116 3033692.66 7282496.148 0 0 0 0 537956.7276 382346.4027 0 0 0 0 0 0 2906069.504 1612435.617 0 0 0 0 0 456642.815 0 0 0 0 0 401117.0044 405451.9384 0 6838855.383 0 0 0 0 0 0 0 - - - - - 726.8931 77.9 4 727.0114_26.2 0 0 0 0 0 2001408.886 1887877.829 2636748.364 2478832.207 1740679.811 2012815.145 2479624.245 3722673.683 2623546.578 2821181.602 3191141.336 2027063.026 2154573.601 4826394.86 3334602.092 1850747.627 2276616.63 0 2912831.626 0 0 2728050.319 4672313.122 1387021.785 3997284.175 7086836.788 1820411.219 0 3594661.913 2456462.714 0 2944352.476 2383360.654 2247941.961 3619366.645 2926080.577 2521741.865 1940060.212 2521714.196 0 0 0 0 0 0 0 0 0 0 3713365.803 1676882.532 0 2083857.171 2906723.743 3812333.577 2993126.943 1765576.102 3485909.014 0 2570639.933 3732625.496 3426348.762 1815407.281 4155683.771 1492532.813 7123460.142 2600231.815 0 0 2104516.24 2801151.094 3112864.446 1975631.546 2406866.799 2168606.599 2831737.688 2039292.741 5782391.61 3851461.388 3065612.741 3105636.446 4470447.003 1421376.156 2121055.99 1770325.487 1903154.731 2581726.732 0 0 0 0 0 0 0 0 0 0 2083982.081 3314193.318 1452608.333 1166745.707 5865656.969 4958399.881 6469495.484 4914886.864 2428136.472 1726394.496 2440885.921 2971463.12 3064608.509 2367276.524 2328219.854 3938892.686 2912975.172 2316112.348 0 0 2268298.192 4105090.79 2770059.172 2321288.448 2070189.632 3091537.393 3407652.021 2022512.059 1927050.546 2311519.831 5030305.296 4273447.327 1652898.919 1872104.249 1702942.697 2162259.736 2343439.393 2974015.162 0 0 0 0 0 0 0 0 0 1385559.13 2706702.582 2129060.037 1822727.408 1758130.12 2540185.099 1578572.557 0 2742906.723 3390327.862 1834930.96 2560249.774 2185512.66 0 1940257.058 3823123.295 2647806.951 3311512.2 0 0 3007166.979 2386498.043 6453155.212 3097369.507 2652997.397 2589371.881 6459543.794 2398493.768 6160620.082 1983887.871 3274426.101 3021073.874 4932842.12 2377431.995 2109053.846 1345034.36 0 0 0 0 0 0 - - - - - 727.0114 26.2 4 727.1096_23.8 0 0 0 0 0 0 0 0 174057.9848 0 0 0 0 0 593984.586 0 296825.2774 0 0 518168.1559 0 190643.7016 0 0 0 0 152719.8797 649487.3818 0 0 0 767162.2196 0 0 0 0 338048.2372 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382830.5432 0 0 0 993856.1242 0 0 207952.9502 0 0 208687.5914 0 1241232.846 159838.9602 0 0 0 0 257956.8591 982067.6959 0 0 0 0 0 0 414093.4433 0 0 0 0 298823.1161 492806.3875 461333.7582 0 0 0 0 0 0 0 0 0 0 0 175061.9653 0 0 0 3301850.02 3108814.904 0 0 473289.07 1405317.89 0 0 700688.8295 0 498986.969 0 317669.7853 0 0 432453.5877 0 269913.0101 0 0 0 0 389043.9721 0 0 1192886.61 442149.84 0 0 0 0 0 728813.4757 0 0 0 0 0 0 0 0 0 0 0 0 237719.6128 0 0 0 0 0 0 0 0 0 0 993840.7393 636356.2517 178872.3098 0 0 0 0 319138.6015 1012046.075 751007.7109 4918436.32 0 1897842.936 176779.7791 1769336.762 0 0 1957058.696 1233300.297 105219.3588 0 0 0 0 0 0 0 0 C09216;C15095 Daphnoretin;Coumestrol diacetate;39-Diacetoxy-6H-benzofuro32-c1benzopyran-6-one 2M+Na;2M+Na Multiple NA;NA 727.1096 23.8 4;4 727.1684_23.2 0 0 1635516.698 0 0 0 0 0 0 0 0 0 0 0 0 0 479296.9086 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347408.9684 0 0 0 0 3109955.841 0 0 0 0 0 0 0 0 0 0 0 0 0 484024.7705 0 0 0 0 0 985291.2086 0 0 0 399969.4819 351091.6789 0 552353.9005 0 0 1123897.711 0 0 0 284625.347 1281201.805 547824.6436 0 3165616.181 315399.3883 1636285.877 433427.9553 0 675524.5264 0 0 0 0 315911.1978 281284.8916 5749316.33 0 593318.7699 0 0 0 0 0 0 0 0 299759.1581 0 0 0 0 2862506.905 0 0 0 0 0 197088.3248 229157.3211 1163986.565 1063844.973 168235.1169 0 0 0 0 0 0 0 0 0 0 4176128.464 0 0 0 0 0 778768.558 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1045908.982 0 0 210284.1669 139096.3797 225085.6326 0 511405.6977 403436.7349 290907.0938 0 797812.3237 0 0 1118767.275 0 0 0 0 209960.6154 0 801622.3565 230717.5022 0 0 0 132304.9546 0 0 0 2145205.109 0 0 389971.5533 0 0 0 0 0 0 0 - - - - - 727.1684 23.2 4 727.3068_24.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 518288.4417 0 98458.26103 698036.0651 621071.9154 0 0 0 0 0 0 261308.0984 544044.2331 0 0 1004532.164 0 0 119764.8347 1243409.525 0 171633.2277 0 0 0 141613.3621 0 0 0 0 0 0 0 0 0 0 0 0 0 307704.6962 242358.1191 0 889291.7312 0 306864.1269 202667.3708 0 475177.0136 0 0 493548.7931 2184304.483 0 1592754.236 0 316668.336 340818.6147 0 0 213269.026 0 569383.1361 0 0 0 640411.5723 0 0 0 0 0 0 0 190168.9613 55006.48193 216231.2532 515349.193 0 0 0 0 0 0 0 0 0 0 0 199334.1543 0 0 774794.446 2418664.152 0 0 0 301667.6439 0 314060.0666 535581.3362 234599.6537 0 0 285159.3015 0 0 0 350469.3119 309633.4997 515775.1316 0 418534.3196 219638.4071 311113.6776 0 264004.6063 296620.2434 0 173413.8511 0 0 0 323038.2879 0 0 0 0 0 0 0 0 0 0 0 0 0 311023.5704 240646.137 176774.2667 387065.4808 296238.9259 0 0 630144.0736 346450.0124 0 0 0 190176.3605 298439.9756 264160.9795 0 0 0 0 302343.6628 574786.3895 244503.1527 288339.3315 324881.2732 373708.4363 333525.7404 471345.2919 0 756067.4996 324623.7062 546412.3412 0 317663.6573 0 0 0 0 0 0 0 C05556 delta-(L-2-Aminoadipyl)-L-cysteinyl-D-valine;N-L-5-Amino-5-carboxypentanoyl-L-cysteinyl-D-valine;L-delta-(alpha-Aminoadipoyl)-L-cysteinyl-D-valine;ACV 2M+H Unique NA 727.3068 24.1 4 727.3297_65.4 506376.1793 1889978.853 1391124.394 869350.6056 1233210.512 515874.8695 894329.087 675018.2807 1031269.708 811483.9502 1560343.908 812693.6034 842373.6263 877057.0901 1025845.459 951431.9131 720878.8712 908244.896 1715619.17 703877.5899 738377.7209 1438230.619 636082.5262 733818.7335 1404054.319 2370980.305 838403.0169 444175.5046 711763.295 2044378.916 2116113.063 685988.43 1829396.818 775994.1653 870702.4701 2354595.673 622473.0713 1816917.858 641080.1415 856010.4955 742027.9265 1506084.966 970092.0984 900665.545 1215397.769 548070.4913 1010872.488 819606.4458 1013001.546 3721067.796 1911081.506 1243724.565 742556.4882 867997.9861 1163285.372 972372.7765 1321583.104 2207581.263 1042175.696 974474.6688 961665.1329 1361950.342 1179721.606 1003119.614 1125422.823 1342494.513 845658.871 804257.8408 864073.8616 997792.1349 1068504.486 1010257.686 1011551.841 576827.087 965951.621 1035829.28 1133880.627 821047.8621 1002116.912 1090777.744 1012889.186 1027228.429 838221.9949 1063616.713 1280376.58 999334.0944 1065675.416 1010338.551 932368.209 969017.4678 1071413.502 905385.7559 634587.7743 764220.8046 271267.9353 333760.7904 844494.5905 448024.6188 518202.7123 495543.7757 749000.8305 655370.4963 1212097.368 1141318.884 1110079.301 1079670.012 884393.3034 1328832.158 1178861.595 3473519.598 1223156.412 960718.3009 1155291.321 959781.8532 994752.19 1124276.979 1062793.204 1122656.389 990108.7446 1407568.945 1191990.206 702514.3524 1182684.37 1105924.228 1123531.189 980440.8395 1013615.566 1128001.419 1143958.62 897813.6152 1143063.671 1076955.096 1094412.898 1093847.541 998994.7731 961426.8014 901281.8398 880964.1727 957824.7557 993688.2362 971555.1117 768222.9681 506669.8809 692056.451 1483384.82 1641971.88 382785.5244 1333162.523 580257.1487 714692.1348 1180103.479 923799.9404 972469.6291 845504.5441 967572.4967 982203.0599 1081602.342 1723678.412 917616.4236 922979.9495 1274629.709 1021777.229 1082563.012 1217685.337 2953627.933 1282952.553 1057970.468 748777.3083 545231.5838 1193456.529 1255642.76 915034.3607 749081.478 906075.2953 1076616.916 1087239.198 1203631.429 793840.4736 1173441.529 749829.651 1068215.495 886104.4414 1119369.659 970124.5651 1024457.725 855523.134 1464275.3 684527.3709 1228379.014 1779850.743 497634.5158 - - - - - 727.3297 65.4 4 727.5032_26.9 0 0 0 0 0 0 1082764.498 1527659.218 2127857.618 1240735.702 2423208.566 2406131.074 2612445.859 1647670.843 2008606.56 1908823.994 2067851.932 1917329.496 2678405.12 2121222.556 2062816.83 1998230.114 1247923.56 3120644.153 0 0 1648495.126 3792416.911 1248105.895 30126744.22 4001041.35 1941033.739 1892459.722 1611003.22 2469028.425 30714615.39 1833516.814 1229537.491 1700920.078 1837381.601 2431302.556 1662072.5 1342704.52 1623050.646 0 0 0 0 0 0 0 0 0 0 7988039.204 763668.2391 0 4646297.29 3711035.278 2146754.734 2945575.157 3244107.466 2389250.612 0 3344482.793 6525855.341 7219612.932 0 5566579.28 0 11172853.09 7486069.451 0 0 0 8207390.612 3849900.731 3514218.952 5377923.294 0 5208349.41 0 7509082.457 5531204.571 6105257.552 5295084.686 5212363.163 0 3943717.249 1961652.378 1200289.544 2763262.297 0 0 0 0 0 0 0 0 0 0 2759683.279 6033929.578 0 637789.0623 4769187.932 11002291.24 11719685.29 3641263.519 845994.8697 0 3314154.977 5008074.996 11463514.99 6588161.358 3994218.914 8774111.589 7402548.958 3621297.923 0 0 5816973.335 2254923.673 5557563.49 0 1379862.503 3305469.438 5148820.059 2864220.46 0 3430596.263 6904628.312 7037298.773 3325903.726 527631.5185 1006109.667 0 3512138.069 3952626.654 0 0 0 0 0 0 0 0 598890.1398 0 1968944.693 1710467.155 1899393.926 1396970.017 2252777.138 1343025.713 28079654.9 30648534.32 3372665.158 1457071.535 2759531.999 2160633.016 0 0 0 2422492.325 2505614.274 0 0 2221462.79 2357896.036 3619131.873 2084014.439 2467045.367 2235895.4 2901845.532 2448747.465 5010018.01 2289678.421 2376473.731 2014298.309 2624269.078 2271347.557 1510277.22 1228986.064 0 0 0 0 0 0 C05809;C05813;C11275 3-Octaprenyl-4-hydroxybenzoate;4-Hydroxy-3-octaprenylbenzoate;2-Octaprenyl-6-methoxy-14-benzoquinone;Cetyltrimethylammonium bromide;Cetrimonium bromide;Trimethylcetylammonium bromide;Hexadecanyltrimethylammonium bromide;CTAB M+2Na-H;M+2Na-H;2M+H Multiple NA;NA;NA 727.5032 26.9 4;4;4 727.5436_33.3 3368371.374 7990021.369 13265801.97 11673520.79 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16604544.92 12829589.67 9224935.395 3952853.041 10502044.55 9664749.42 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2131298.516 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16408115.86 16376497.19 0 4956542.766 14201598.63 9550874.876 896932.5126 896449.1556 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17005499.95 11533497.29 9878632.825 8560686.993 9894446.318 7452662.58 1241178.734 1312620.835 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1207441.259 11651531.81 14078778.31 10397493.38 13982293.72 C14879 17-Methyl-3-(24-cyclopentadien-1-ylidene)-5alpha-androstane-17beta-ol 2M+Na Unique NA 727.5436 33.3 4 727.7059_24.2 0 0 0 0 0 0 135302.2336 177720.3388 380248.6832 379115.5471 339019.9833 305041.9766 479869.0616 338416.5245 581370.1531 373848.3445 358735.1738 276095.7603 322730.6133 266747.3155 242405.1286 524713.3471 0 388839.2158 0 0 208285.5876 606237.1368 367729.3521 0 692683.3365 353576.4905 0 423021.342 429444.6477 0 332849.315 446096.8969 220537.6398 266211.3223 368095.6763 132027.5649 269035.6936 142605.6074 0 0 0 0 0 0 0 6245118.163 0 0 249837.2867 241932.2474 0 258177.1723 400250.5691 591655.0948 507818.6704 373056.4538 339992.253 304029.6437 357853.8445 463626.5316 335720.9141 429799.9321 512293.2551 200167.7172 316629.2995 492846.9811 0 0 230783.6673 384117.9285 587442.7335 382601.0702 333064.654 292054.3565 413591.9816 256055.113 381325.5663 583359.896 390443.5024 363527.0354 432287.4255 241615.1294 399913.4895 314098.3668 302806.6526 433388.265 0 0 0 0 0 0 0 0 0 0 0 1144034.707 0 0 1319422.716 1504640.678 1098551.313 727600.4175 923365.9007 0 848052.1581 235390.5188 517021.2815 332326.3219 2020346.433 1097272.366 918907.8819 392768.8457 0 0 0 509573.4003 1376192.617 294055.1901 741182.4255 745441.4176 185298.7204 389927.1376 306613.5048 952839.697 1184422.84 398612.9111 279101.8616 0 0 49856.61271 1119770.411 823551.7972 0 0 0 0 0 3576623.753 0 0 0 0 574482.506 0 0 0 329202.332 0 0 0 753986.5839 0 158904.2762 0 0 0 474222.6926 524130.3694 1119618.623 0 0 591372.2548 289272.6483 900961.3301 106856.6708 244193.867 190672.6008 1120374.851 0 1798293.084 276354.6429 1575003.403 67313.5349 998698.0407 580399.3579 200105.7724 0 0 0 0 0 0 0 - - - - - 727.7059 24.2 4 727.8247_65.5 4883869.266 1470785.425 1506170.286 1553602.389 2542458.573 2427457.055 2897394.291 3067303.063 2970765.899 3376201.248 3205337.36 3219952.442 2976178.921 3170314.432 2948294.615 4791667.705 2859040.636 3288555.017 3278518.835 2710502.42 2461673.359 3905710.538 2079617.532 3120128.547 2535942.728 2674928.998 3167818.874 2585826.13 3436171.114 3450906.142 3559975.57 3120958.741 3119751.162 3445120.449 3301613.157 2725458.484 2373144.293 3225630.498 2861420.7 3150322.207 3227718.553 3440595.237 3353536.688 3444453.675 2433155.8 2376042.378 1364971.039 1366220.52 1250425.996 931125.1152 769274.6352 816222.508 1985042.852 2123973.458 3555234.845 3060672.587 3683343.547 3641606.946 3709553.7 2711459.357 3392999.876 3680630.001 4395086.372 3475535.434 3659631.482 2873236.204 3094619.667 2916306.908 3231954.283 3246796.269 3468766.258 3486791.882 1618584.582 1854302.941 3339621.612 3710504.04 3362237.16 2685816.506 3046223.07 3581161.347 3388953.315 3643750.651 3451191.139 3265811.769 3430223.451 3291031.32 3417730.473 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586436.6154 433509.1831 1349712.224 523406.8435 0 0 0 0 745865.5602 1289508.611 0 511022.1791 1185193.913 697742.7441 661679.2024 532482.6658 576182.7897 388016.93 424415.8096 13508239.14 16087085.7 547083.7383 1104572.644 770469.1307 268918.1964 690512.7308 320820.2186 556278.0552 396803.1204 495804.8101 681439.2091 540173.9102 586275.2114 346334.4974 455282.7483 859682.0153 1142770.849 345885.5866 1176969.074 557622.2386 1034526.694 987806.5472 421956.8545 403831.3363 606791.7108 376651.6974 300156.1592 216668.0914 823332.1335 452462.9652 0 3815889.683 1534845.177 0 - - - - - 728.0013 43.4 4 728.1049_24 0 0 0 0 0 0 707073.6864 216677.6052 0 0 216790.7366 673349.7241 668568.2936 0 1139404.744 418366.9355 265251.0517 0 192465.4277 196768.8743 819697.7755 0 0 248907.3108 0 0 774344.3559 249783.0843 150213.6529 0 728873.1906 460656.4208 0 1144670.205 508934.5483 0 1101687.929 240002.2346 615968.2621 250944.948 342175.5965 103669.4105 0 0 0 0 0 0 0 0 0 0 0 0 1010705.168 440678.9791 0 0 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0 0 0 0 0 0 0 0 514183.6913 183224.3924 736204.9569 201528.5512 0 0 5354450.872 0 174404.4084 573432.9685 324089.2282 1291002.687 0 689393.3799 424768.6219 0 1208926.107 0 0 0 693495.8839 436009.8109 178681.4781 454537.3297 259890.2776 0 121088.682 609605.2927 0 721799.0812 173658.6133 0 651964.8137 360493.956 0 0 0 0 0 0 0 - - - - - 728.1727 23.7 4 728.3032_24.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146088.7639 0 0 0 0 0 0 0 0 0 0 0 0 641502.7014 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 861567.2422 895932.1318 0 0 0 0 0 0 0 0 488261.2374 0 0 3099255.466 0 0 0 0 0 0 0 0 0 0 0 0 422476.9976 5307335.421 0 0 202618.5791 0 340037.6352 176793.6887 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183798.9671 0 0 0 0 2227516.375 0 0 0 0 271796.8133 0 0 0 0 0 0 355113.1753 0 0 0 0 0 0 776750.2957 0 0 0 0 246843.158 1186218.205 0 0 0 0 0 0 0 0 0 0 0 444405.5474 0 676419.886 223749.1673 0 0 0 0 0 0 0 0 5341361.719 8146343.605 182432.238 245307.6809 0 0 0 210650.7586 1033632.48 234095.0891 361252.8982 0 0 149786.7483 937865.8461 0 426735.8563 453927.8563 648040.593 0 0 0 0 0 0 0 0 0 C06802 Acarbose M+2ACN+H Unique InChIKey=XUFXOAAUWZOOIT-JMPDRRIHSA-N 728.3032 24.7 4 728.3283_65.3 1293439.177 607040.9595 0 3057773.178 553572.1527 488885.716 746618.7791 693655.624 487539.6115 5929991.786 1055911.207 584034.6336 526528.8932 719719.8733 533822.7539 2144814.554 607125.1428 656004.4425 831515.0006 502377.6746 1145211.18 793996.8563 572684.7946 665460.8476 649607.8929 799423.228 556099.3073 591200.7013 953491.6132 1156042.119 642631.7206 1696698.092 793598.8487 1077141.127 653114.0577 1544837.517 625268.4349 586460.4923 548477.8218 558693.8086 526604.5201 589105.7795 640105.946 1529264.161 965803.3497 514223.7809 0 2281319.545 162395.4713 0 0 4109269.413 381114.1459 400270.4302 966343.8018 664994.5315 1171153.447 785401.9508 667657.7147 702158.0199 852905.0965 2363546.392 1574119.9 1820785.601 1193546.303 545013.0576 515029.9761 534499.5761 666394.7249 2030368.447 599688.1791 667706.3503 854012.9644 419443.609 638962.1967 660939.858 1047519.184 596484.8846 636837.0769 2052830.417 735941.078 839109.9916 701512.1903 765132.6791 647056.697 633981.399 750899.8537 1249699.435 1638098.244 736007.12 2069787.348 783629.567 432931.0297 411607.1334 0 0 0 0 1511254.955 0 714288.536 378700.5166 872500.0412 751078.2452 795448.2734 870639.5842 1761977.971 940927.2312 836615.74 1142994.009 663197.9128 617399.0882 922174.8178 1171066.694 1084887.104 848431.7281 966123.2575 854228.9293 843707.5631 3936730.583 405750.8847 532616.6396 714497.5316 740199.6799 889009.6183 737612.2346 748512.7427 966781.1801 811992.7431 1583350.361 807902.0399 787978.3876 750657.0164 2447975.794 747127.472 690787.4968 647655.2552 664718.7968 715473.4442 842980.2151 569361.0245 546849.7469 1174657.39 1380905.34 0 0 2421648.844 949996.6601 318752.8116 819342.2755 569835.6142 3180584.612 414033.404 869903.5516 537726.9207 609501.7874 710965.1754 2145054.996 487695.7008 445096.3109 671419.578 1113712.108 0 0 0 648177.3882 1053471.934 516993.5443 1619789.266 621598.1721 636637.6223 820502.6688 1928634.767 1124335.02 998085.2358 576344.6212 897396.6372 2667486.597 599288.6544 730587.4035 738588.3874 1346240.555 567804.3289 586131.2619 499366.7869 620859.1973 481073.8778 3622931.76 779067.8508 0 373425.9035 C19512 Prednimustine M+2ACN+H Unique NA 728.3283 65.3 4 728.4761_55.9 17343700.04 13003141.95 0 0 17839631.79 3312743.982 1506248.529 2816562.293 3160857.592 4749226.935 4632483.554 3916985.945 2552798.633 3394948.389 1793415.383 13954137.97 2271253.443 1211300.901 3890036.996 2095643.238 2043069.755 5491039.018 0 2677552.767 3035735.49 10486762.44 1446770.904 9009166.459 4225541.638 25789414.85 3124591.737 2722910.281 2950071.909 4078908.944 3419482.546 14127555.93 2745646.534 3162409.282 1571642.057 2625435.863 3679475.883 4404907.962 4805697.23 4305263.612 2564409.253 16062738.85 0 0 0 10485132.75 0 16246568.94 24991321.42 0 4875010.977 3154408.358 3062595.41 3294760.058 4065040.771 3269117.748 3185327.237 4666063.886 7693665.225 26036116.4 3395453.938 1855267.149 2270564.007 3514379.34 3049412.18 3413854.756 2946021.581 5112588.724 0 0 3725641.962 6005158.91 4701149.626 1910279.555 3305388.56 3846123.793 3581615.996 4020913.541 3947349.59 5051135.431 4071685.905 4837493.93 3474901.738 3862046.339 3302637.229 5190792.472 13511996.83 3242498.983 2284200.512 2314607.135 0 9474525.143 8989269.789 0 18339929.7 0 0 0 8313567.134 5038471.857 5351443.86 5684911.126 6008270.24 7978431.038 9005415.961 2715331.45 6376161.013 2769851.472 10727004.84 6765582.477 2981508.947 4612866.163 4785686.019 6200257.843 6368392.833 7127198.32 0 0 5731831.984 6280041.68 6884584.63 7275635.542 5943729.036 6924223.025 11176535.35 6574218.429 7879577.91 5103649.743 6703381.244 4575464.361 8296616.288 6366289.156 4552076.133 5969788.704 7940146.414 6639466.876 2701813.438 2623109.335 0 0 0 0 2288658.168 0 2380296.908 2397000.095 3356413.176 2743694.328 2683473.41 2839019.154 3157948.543 3164587.575 5488588.226 4949992.497 2930864.186 3173863.407 3734184.638 3753878.972 30832060.25 32592709.47 52222775.89 3201640.305 3102197.792 2374196.442 2413473.559 3516466.949 3362705.162 3213953.636 2534609.824 3222989.728 3617338.224 3793261.357 3343696.091 3009263.913 3777172.122 3223193.643 3184534.383 3248019.465 3351595.965 3274542.483 3570700.309 2926544.112 2885464.87 3342818.799 3603456.736 3399698.467 3062695.027 C11056 Spinosyn D;Spinosad factor D M+H-H2O Unique NA 728.4761 55.9 4 728.5093_38.7 0 2443099.372 0 0 0 0 1573218.921 2427522.493 3223723.291 2156625.803 2542427.256 2832176.483 3386443.107 0 6246358.676 2107201.047 2251023.979 2292932.042 3076073.273 2375586.259 2984416.949 2646800.386 0 4358749.125 0 0 1832871.265 3989568.588 1696039.973 28148375.38 9068727.89 2843024.735 0 7714642.401 2603472.964 6409313.185 3279083.98 2334497.228 2204211.066 3446625.436 3356314.247 2117699.303 1489568.282 2047058.163 0 0 0 0 0 0 0 0 0 0 4888327.131 1226962.265 0 13476982.65 4306341.912 4757184.186 2300571.02 7003464.299 4175635.496 3953106.973 828354.6496 3548967.589 3839402.225 4456215.879 4680330.653 3319518.038 10848521.34 3818924.315 0 0 3555277.529 3538551.753 4110458.395 5515571.575 0 2462192.584 5699963.792 2805844.004 2273930.14 4058265.764 4997854.818 3254098.564 3765227.426 2239132.13 1586501.471 2524899.289 1334003.312 2504155.283 0 944869.1152 0 0 0 0 0 0 0 0 5091633.304 4342582.573 1428554.676 4879524.058 6419318.378 9149604.989 10174497.53 2860224.254 4755814.302 0 9212140.793 2456048.316 6014314.88 4783525.716 3721806.762 7057682.624 3496261.858 7613996.534 0 0 3616417.566 3837894.678 6070715.038 1303213.484 5873504.309 4338963.392 2855399.26 6959108.954 4107204.475 4877812.514 5688831.669 6471617.657 5032438.042 1193054.673 535359.798 4021862.011 2453433.979 5279431.237 0 0 0 0 0 0 0 0 0 0 2984470.88 1778998.83 2543500.155 2027268.257 2395037.518 2814978.723 12587217.7 18291125.28 3547517.684 2401918.145 3140140.619 3497579.281 0 0 0 3045254.809 3337155.554 0 0 3301223.328 3317681.68 0 3320600.092 2414935.244 9963696.434 3006607.513 3032116.993 5007886.819 0 3145161.526 3119735.61 3890927.635 3389690.456 2699488.722 1662714.641 0 0 0 0 0 0 - - - - - 728.5093 38.7 4 728.5207_55.5 0 2473606.958 6099856.653 0 0 0 0 3048613.581 0 0 0 0 0 0 3136899.82 0 0 0 2715291.081 0 2907697.526 0 0 0 0 0 0 2826972.889 0 0 2715653.71 0 0 0 2675723.539 3912882.834 2756910.397 3095278.651 0 2922047.962 3040752.55 3101124.737 0 0 0 0 1823216.741 2549530.9 2318479.394 0 1603660.232 0 0 0 0 0 0 2869327.202 3618137.808 0 0 0 0 4085730.018 3025593.422 2882644.045 2880563.754 5263167.015 4508749.756 2441451.861 3109962.835 0 0 1530560.353 1756171.794 0 5266537.802 0 2482114.101 1894391.34 3477201.962 3075346.354 0 3445710.886 0 2883044.605 3363240.16 2785411.598 0 2986449.973 0 3162308.482 0 3241937.732 0 0 1546296.454 0 0 1065245.836 1869105.784 1525070.289 3455505.328 3500512.264 3355737.567 2894732.004 3022066.368 3875541.389 3914204.216 2421096.778 0 0 3074789.025 0 2528233.146 2646595.28 0 0 3352031.607 3061249.967 0 0 2568943.967 0 2514497.57 0 2832802.499 3006713.333 0 3640336.323 4004534.923 2997251.613 4106647.86 0 3740120.527 2988397.093 0 2999118.931 3381548.947 0 2017247.148 0 774090.4124 876276.7433 0 0 0 0 0 0 2523454.004 4354003.429 2448202.511 2532298.295 3093548.883 3087182.902 3416838.112 3219446.268 3051985.975 0 0 2750950.877 0 0 4535398.645 4403381.358 0 0 0 3091034.485 3085403.365 0 2477099.304 3066215.095 3151639.832 3270447.983 2541756.728 0 0 2182338.805 0 2424405.425 3624645.691 3168329.956 3441862.85 0 0 0 1805540.64 0 3759225.283 - - - - - 728.5207 55.5 4 728.5583_32.4 0 0 3084715.697 2306435.328 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13689153.89 0 0 0 0 0 0 0 0 0 0 0 0 0 5867800.356 6318046.559 5066008.563 0 6865702.484 9937619.468 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1779906.133 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 867859.9972 4053293.697 4835545.588 7623691.215 3668813.88 4212107.554 3214510.344 0 1459558.259 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1829201.518 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2288611.499 0 5133219.07 2707038.031 14565423.33 8471975.072 3893289.281 5202521.605 737276.2577 1203934.077 0 0 3100430.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 813588.7553 0 0 0 1376366.507 0 0 0 0 0 0 0 0 0 0 0 0 0 4155830.514 6345974.958 5307238.653 9328746.204 7436505.041 - - - - - 728.5583 32.4 4 728.6026_18.9 0 0 0 0 1066063.293 7169902.043 0 0 0 0 0 0 294919.2714 0 0 0 244357.8838 202800.8705 0 156776.9997 0 0 676481.5818 0 0 774661.6397 176620.7609 159768.5258 0 0 0 0 0 182002.3579 0 619607.1151 1399021.818 0 0 0 0 752063.8697 0 0 922573.1934 710515.3696 0 0 0 0 0 0 538418.6777 467563.9363 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1189205.688 57547.72907 164225.3676 0 4715621.896 0 946662.0115 0 0 0 0 3117287.634 0 0 227830.0654 0 114194.4708 108227.2381 0 66068.71355 0 0 795481.094 110347.7338 886712.6464 0 1389516.863 0 0 0 1539539.705 0 0 0 0 1414142.471 79325.36473 0 0 54886.16187 0 0 0 0 0 0 88077.39295 109796.2563 66842.40016 0 989526.8312 1060222.768 698283.0722 532685.0442 1213760.242 0 83836.17493 0 0 0 0 0 197761.8722 0 97261.96461 0 0 172023.5441 79460.40998 0 2273629.215 0 553760.2417 5369285.829 866830.1695 0 9527521.789 0 1578809.051 0 448943.9483 858643.9166 0 1885221.813 0 0 0 0 0 722332.4371 0 0 0 0 0 0 0 0 0 0 134100.5886 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 634950.2597 500819.4299 0 0 0 0 - - - - - 728.6026 18.9 4 728.6719_49.6 2719593.618 0 1416917.789 1709183.447 4954871.501 4467704.726 3615086.538 4585110.988 4318612.385 7233714.085 6400231.08 6576597.914 4981395.935 7977114.124 5622752.948 5313560.493 3914926.292 2370025.203 6710325.496 5856057.728 7628562.055 6509223.205 2627102.779 5069958.041 4544032.553 4304092.546 3278193.165 10393920.49 5186043.846 5478017.289 5205275.113 4852982.817 2973660.894 4901584.409 5379422.579 7028282.562 7943483.199 5723560.62 3409900.256 5690643.456 4203512.423 4926895.145 7916529.594 5274734.979 4384087.393 4716480.11 1031903.698 1133575.356 0 0 1637374.959 1965899.072 3009543.677 2784527.556 4782976.235 4879286.713 4163778.737 5378988.154 4670490.685 9226473.498 8681477.161 4902928.268 7993193.914 5649158.337 4860330.757 3396461.74 5636502.179 5516463.952 4951749.773 4713896.642 4719076.697 2999794.614 1927290.689 2413635.652 5209386.546 5841840.861 5926442.151 6405432.604 6124088.092 5591457.397 5623533.57 6152925.095 5968159.26 5672718.702 6524574.653 6387593.312 5510971.831 4107014.378 5661582.467 6627819.834 4411814.207 7289552.891 3430109.014 3353825.365 519238.4833 255667.4647 0 0 1131154.914 1352530.57 2525741.349 2320963.139 5762128.691 4843941.65 4894624.136 5184549.865 4925301.659 8629348.257 7254024.622 2599921.289 1675276.609 5304974.276 7516319.449 6116042.361 4045356.339 5212067.789 5085969.274 4824141.64 5800740.221 6737251.541 2783908.456 2638220.296 5788647.305 4396116.455 4136232.382 5726320.32 5446442.423 5487341.225 7448666.527 6249713.985 6213710.525 5529756.813 7508913.74 4167954.725 7556073.82 5548144.741 5251941.185 4757331.447 7462850.672 5142135.868 3571349.877 3481371.302 1419418.098 1692247.364 0 0 1645193.741 1732164.151 3011088.995 2837889.777 5847269.868 4110282.908 4180865.516 3890656.374 6087156.143 5210979.875 3799681.242 3476436.062 5319138.825 4729997.217 6385049.27 7764715.673 4653160.783 6991469.151 4429910.083 6311579.992 5733147.299 2665840.094 2748780.8 6038691.559 5806867.429 6292790.452 2851414.864 6252097.121 7422774.037 8473914.379 7415467.868 4897087.028 9986397.238 7591839.515 5358416.027 4939671.838 6434397.822 5695166.447 5135842.933 3704358.481 3644982.042 1929083.349 1713685.693 0 2770002.194 - - - - - 728.6719 49.6 4 728.8244_65.4 0 0 0 0 0 0 705090.2175 2103772.966 558182.776 668443.2743 813167.1208 767703.6025 683296.7219 762019.3542 762018.7727 900417.4826 701022.5351 853413.5839 639680.6522 691042.4358 622169.0499 910098.8497 0 2381014.704 0 0 641264.8441 395377.0026 825029.175 1016785.805 607979.3656 765772.0205 608526.4275 917379.1152 0 856615.6988 624165.186 756186.6122 758432.8227 0 722345.1543 743324.8421 798622.8737 889005.5622 494661.369 530865.7387 0 0 0 0 0 0 0 0 579967.4763 0 578142.1919 2203664.351 775560.4872 557199.5872 778062.2646 0 774261.9011 702829.3754 766168.9239 867263.8008 711929.7661 666561.0848 1284925.642 526593.1073 941230.058 655809.9886 0 0 667868.244 794824.485 0 576295.397 533318.7579 2234676.103 639274.409 697950.6756 559789.5893 644965.6798 701326.5943 592261.569 636331.1965 683607.7753 570257.1507 598786.1421 2390929.794 591609.0805 2523406.936 1423403.464 0 0 0 0 0 0 438566.0659 0 709127.5655 703752.2886 574328.0078 679410.0842 1355427.885 3030264.726 703398.2108 374873.5112 740908.3514 2509620.025 0 1681971.628 601662.0038 652510.1191 766589.4931 950775.3515 671642.1109 840726.9746 420505.8871 392292.5917 1184850.81 582194.725 791824.4451 797900.8771 923574.1807 748837.7046 721521.0256 688530.6274 629533.0117 695520.4402 689634.8638 642446.3509 601901.863 636990.0156 786732.6884 693037.4742 1766307.729 657663.2223 0 0 0 0 0 0 0 0 0 416504.9603 2036436.684 0 565445.8494 509324.5921 641657.8485 573271.7764 658609.249 585692.9939 605239.5812 0 733582.1791 542333.2495 639642.8423 0 1968244.343 626552.3192 687067.9018 0 1689210.765 576732.4595 670883.6129 967198.7588 506462.3197 614550.2496 1125059.382 589660.6477 0 690977.827 2363316.061 798851.4807 591802.5413 513794.7315 632396.8065 720147.4542 616643.2402 603758.6016 0 0 1134718.882 0 0 - - - - - 728.8244 65.4 4 728.8378_24.3 0 0 0 0 0 0 293950.5555 555794.2044 289305.9393 252801.7763 0 351531.8956 564451.5542 0 0 0 349777.8851 0 1354580.216 405791.186 1319874.164 0 0 344538.0207 0 0 264639.7724 0 0 699697.8535 357199.2374 306364.666 0 228235.0119 0 572143.1133 302623.0724 259374.3574 0 856874.5345 321772.0513 0 0 294422.0173 0 0 0 0 144172.3595 0 0 0 0 0 361808.0321 0 0 0 569149.1011 291498.1837 271719.0652 1051041.513 520566.6293 263428.1833 658116.4694 662821.4314 0 328346.6897 549592.0655 391925.9883 560938.4246 489887.5543 0 0 147224.8238 240695.2025 0 204625.7442 467228.3881 244220.0895 405977.2852 556840.9152 674179.9332 862894.7975 1121268.28 726515.4462 0 0 727650.146 93962.634 540965.3431 712959.1225 0 0 0 0 0 0 0 0 0 0 202402.1816 249791.3174 0 0 397989.3196 1627226.476 488783.2751 752110.4567 0 0 1051291.48 277211.8772 0 569991.3439 0 344070.5262 268326.9827 321640.5943 0 0 703399.3805 0 581318.7961 0 506110.6991 0 674081.4118 457397.9554 244598.4567 246412.1832 237846.5555 303947.2111 0 222619.6825 229895.2056 464552.0479 701644.4744 408251.0331 0 0 0 0 0 0 0 0 0 0 0 246280.413 766994.8091 161681.9299 284040.4219 127924.5249 457181.4291 1086839.997 383141.0241 0 476998.0437 179883.6788 0 0 1076144.873 480824.9586 253595.2146 0 0 213052.4656 463303.4571 728895.1744 518139.1714 479848.5097 638755.5129 444123.8649 0 809320.5434 0 536782.5335 573599.9565 719221.7168 562647.8727 117144.9431 0 0 0 0 0 0 0 - - - - - 728.8378 24.3 4 728.8786_65.4 4479695.343 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1448623.492 0 0 0 0 0 2959704.943 0 5859541.54 2711842.785 0 0 1811043.961 0 2369802.159 0 1861809.602 0 863573.9456 0 0 1392801.541 0 0 0 0 0 0 0 2187665.071 0 0 0 0 0 0 0 0 0 0 7917012.903 0 979144.7962 0 2918252.193 0 0 2077497.298 0 0 0 0 0 0 0 0 2098975.833 1365453.503 0 0 0 0 0 0 0 2298868.01 0 1585339.895 0 0 1260926.469 0 0 1166492.914 0 0 3062397.299 2624104.925 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2535764.795 0 0 0 0 0 0 0 0 0 0 0 0 1788178.35 0 0 0 0 0 0 0 0 2167226.18 791515.7242 4212432.872 0 1109244.336 0 0 1630259.334 1454426.561 2395921.348 5449729.474 0 0 0 0 0 0 0 0 0 0 0 0 3758396.247 1838181.208 0 0 2178424.401 0 0 0 0 3420980.154 10082471.78 0 0 1522705.945 0 0 1504786.133 0 0 1812327.186 0 0 2034243.857 0 1518422.293 0 2995952.468 0 0 0 0 2285920.939 1545420.043 2393133.662 0 0 0 0 - - - - - 728.8786 65.4 4 728.8905_96.9 0 0 0 0 7052473.257 0 0 0 0 1231757.263 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304248.7892 0 0 0 0 0 0 0 2606960.077 1626914.738 0 0 0 0 0 0 0 0 0 0 0 0 0 1119369.258 0 410418.9652 392125.8783 408566.9507 428234.714 378204.6637 445213.0427 414551.5951 587026.8964 432988.3135 421806.2742 352490.331 0 367482.6178 407016.8203 398084.1472 397576.42 372374.975 376861.6665 395190.8763 413803.0487 390263.2563 395397.5795 360918.0004 389343.8429 395464.0914 400405.7592 377552.0149 386101.9574 368180.1335 379729.5654 356465.9984 367278.7815 439634.9241 2686766.117 353450.8844 397856.5157 368744.3385 393774.6299 381671.7438 377133.4482 0 6455175.567 4089455.098 0 5695449.401 969551.7337 0 0 309582.0028 279101.8654 228046.5381 285752.0553 208710.9695 300504.2711 262595.423 0 308166.8385 2610762.641 263630.6451 337207.1635 204327.5072 263153.3128 278328.1541 293906.3833 289030.2587 308249.8006 254097.2233 296252.7665 344851.6957 289321.8282 247744.6147 273458.6424 207086.5966 201774.6206 252685.0649 255027.24 0 1876047.108 6908357.712 346721.9489 213843.1944 293120.0473 2328027.97 297027.6802 427339.4205 262901.4207 276580.2398 477750.8901 0 6580535.571 0 0 0 0 2535065.171 0 45332.24606 49667.44555 3519.341175 46172.70806 17558.0275 33003.87276 0 0 0 1722382.975 30623.04291 0 5628134.017 0 963683.4524 0 0 1720192.535 14358.45797 55935.93127 68776.37625 0 0 0 64261.6482 0 3496644.268 0 0 0 0 52489.11066 2457387.922 950074.1012 0 0 0 7311.482741 0 2330245.443 0 2444297.032 0 - - - - - 728.8905 96.9 4 729.0047_24.4 0 0 0 0 0 0 166105.1105 266460.4051 176789.8444 2064931.223 168885.8311 0 490206.0511 470355.4596 852398.8826 326712.1935 349472.0215 150769.3514 283013.9378 651902.9605 547653.2355 319643.5337 0 799809.4294 0 0 397076.365 876707.4412 296856.1259 0 547363.7903 528311.874 0 324053.4494 363385.8601 0 393701.9692 475082.6845 0 603637.8405 255640.0471 215485.0777 255615.0263 219901.8173 0 0 0 0 0 0 0 0 0 0 377514.0411 183878.0194 0 145617.7733 522214.2874 261755.382 545016.2064 72835.72441 542108.9318 231232.6304 284352.2324 596057.3527 492829.2393 224590.9713 637902.0269 86224.78121 477323.9173 569717.5732 0 0 380815.6455 238595.0203 314102.9862 469372.3825 429812.5142 214798.305 512665.3537 293748.2191 477567.0091 252358.9681 449658.0276 246262.8768 421877.6412 50676.78094 419831.0139 206866.209 384456.0403 359858.0622 0 0 0 0 0 0 0 0 0 0 224841.5622 389898.2527 219421.1968 198576.2098 578652.6343 428131.3134 443380.0864 393736.664 336508.7792 219198.9406 451589.9142 394703.717 288766.4771 488597.95 270016.4306 408592.3371 631593.0457 393529.877 1163140.555 0 359792.2141 306737.1485 271343.8252 270888.3935 453871.6226 294072.1884 276270.0859 332950.4061 189506.1347 315262.2753 392989.3647 545120.6208 327230.8935 339822.3749 200356.7613 314100.7196 321349.8641 323733.0323 2567233.818 0 0 1309479.502 0 0 0 0 0 0 193142.2326 229855.7864 0 113951.9458 113280.4336 260264.3059 0 0 613048.2785 290010.1821 1025123.606 203801.5376 0 331859.3257 468344.3801 204772.485 434187.2181 2444567.242 0 344819.0878 558466.8001 1301478.938 1002126.849 723816.7406 577374.5126 368720.4856 189618.6943 890673.1489 0 386885.3114 442521.5707 946224.5189 139192.5669 262612.909 0 0 0 0 0 0 0 - - - - - 729.0047 24.4 4 729.1711_24.6 0 0 0 0 0 0 345183.8642 664799.6108 1394748.592 457572.1892 814904.5684 619206.4817 445643.075 367209.9242 694974.0256 355397.8487 287801.6565 375953.7389 487344.7713 1449187.38 400170.2698 228544.9824 0 795116.2054 0 0 578970.2326 522571.1497 221722.1418 3200823.916 787741.5378 292397.9906 0 515406.741 1025546.234 3506804.043 447925.9449 338723.9461 359817.8034 300290.7084 281081.9947 280641.3545 304873.6959 335728.167 0 0 0 0 0 0 0 0 0 0 1881872.243 737549.5383 0 636991.8117 1104163.545 524992.6132 523776.1581 0 4501411.233 564199.8344 367025.7281 879397.5847 1097726.201 956194.8051 845460.5904 419511.2361 1712316.682 0 0 0 550813.1667 1527477.786 1886133.88 0 980013.1414 349441.7241 1214125.748 0 1613563.013 625992.7606 591968.0102 1437985.029 482384.3323 439536.6428 826686.0134 893426.4501 1303271.524 221392.4358 0 0 0 0 0 0 0 0 0 0 0 766847.2595 499101.6874 0 0 1902739.723 2271603.69 1972594.278 0 1209434.976 798894.1011 1152988.45 1976620.151 1063382.173 1756271.167 557474.1502 1378790.724 1646729.544 0 0 0 2695401.305 2654297.212 260361.4173 0 1165707.021 2048158.504 306332.1281 0 1445970.602 1660418.59 2393330.335 0 0 1336834.337 2101222.419 1780831.764 836123.2244 0 0 0 0 0 0 0 0 0 0 424245.7659 315716.1761 540016.4421 286321.5267 379717.0866 126179.3817 4101245.153 5660540.976 1359410.752 207698.0881 895735.509 229309.5176 0 723156.8732 967038.7695 645969.7233 210304.218 0 0 114734.452 391702.8531 1362751.72 621875.0151 476252.9683 1095268.465 495791.4872 1183551.764 981163.4102 237826.4409 645986.5789 275870.7512 750844.0862 347825.8684 208860.1497 292243.9893 0 0 0 0 0 0 C09634;C16373 Rugosinone;13-Dioxolo45-gisoquinolin-5-yl(2-hydroxy-34-dimethoxyphenyl)methanone;Cyanidin-3-O-(6-O-malonyl-2-O-glucuronyl)glucoside 2M+Na;M+NH4 Multiple NA;NA 729.1711 24.6 4;4 729.3361_23.5 0 0 0 0 0 0 0 0 875047.6124 170724.7689 589506.4506 0 0 358266.5265 185233.9433 516105.9778 376196.5266 130511.8087 124391.8432 0 373772.3889 355009.4214 0 589668.0944 0 0 0 0 0 0 438118.2134 679504.3141 0 306518.5338 724099.3094 0 109187.289 1659470.666 1091133.345 582605.6106 0 240100.4151 867572.712 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1304462.867 342274.752 0 502690.2443 0 371174.5907 495797.0089 1154165.27 0 0 0 554827.3614 1470985.645 0 0 142981.4122 708543.9496 233706.6318 830912.8256 0 879328.539 697399.4141 0 876924.3294 211217.5693 0 122121.3904 889541.039 0 480059.4089 0 0 1259109.017 0 0 0 0 0 0 0 0 0 0 892242.0636 246448.807 343808.1183 1459366.697 569005.7053 1760514.005 1106417.87 458167.7309 263051.8343 587911.1031 1014594.468 369978.3261 499452.0977 292609.3351 371390.1657 129627.156 641809.0761 131556.8167 0 0 197040.9418 313784.6543 722459.673 324641.7629 1439707.236 1576908.445 175650.6093 119261.333 459523.9218 225604.9539 459179.7186 2057305.4 413126.2423 1276431.499 562054.9238 292901.0738 372920.8842 297152.5138 0 0 0 0 0 0 0 0 0 68260.32953 201383.8113 0 901372.7988 210829.9115 0 240399.6171 0 0 1473740.078 318214.0517 0 787749.5031 0 0 0 664165.414 426758.7664 0 0 236653.3126 481220.3268 589382.5012 622570.3548 1427082.974 270482.2244 315154.6937 208343.675 785757.9783 0 521840.9831 251392.6905 539291.4915 0 0 267191.0823 444083.8744 0 0 0 0 0 C08978;C14345;C15759;C16507 Senegin II;Bisphenol A dimethacrylate;22-Di(4-methacryloxyphenyl)propane;Hedamycin;(10S)-Juvenile hormone III diol phosphate M+2H;2M+H;M+H-H2O;2M+H Multiple NA;NA;NA;NA 729.3361 23.5 4;4;4;4 729.5036_24.8 0 0 0 0 0 0 262827.168 409206.7823 824625.1798 608503.9469 430209.6439 516710.5466 852887.6463 576596.1006 629369.6699 536575.5372 533255.6794 787215.7799 382786.2226 532613.0793 607071.7086 499008.3261 0 573877.2063 0 0 870374.9874 1374595.652 546303.3439 5291609.237 827701.9153 384168.9629 0 573261.1022 960278.1476 4330676.058 913055.921 238572.1443 411615.5864 494856.0289 447041.2825 289351.5279 299835.4888 387513.2786 0 0 0 0 0 0 0 0 0 0 407919.7437 285259.0559 0 99075.54091 560904.2445 1155086.52 3079529.142 655787.7802 513776.7737 641509.2606 244527.6732 494459.3723 627418.7495 214607.7303 486268.6574 437035.1113 789709.9889 1278056.124 0 0 485913.5302 757300.9904 2147610.754 445549.9352 947498.5191 291921.0146 724178.5723 267097.5588 2290521.923 1493881.051 1761042.434 1005688.108 963361.5011 95832.55207 655498.4876 0 931036.695 1759518.109 0 0 0 0 0 0 0 0 0 0 0 448267.8745 0 235213.5576 1792609.513 2275413.467 2402055.367 4394273.048 912144.4223 0 1626096.583 865873.3126 1367389.983 1190859.218 881856.1003 880175.0132 776587.8404 345672.6774 0 0 1047024.352 710473.3849 1822346.738 910444.8054 1199418.003 837289.0802 1238255.525 480288.3999 608524.1699 991680.1001 2100981.664 899745.5258 1467660.348 0 253691.14 1360897.894 0 1954893.209 0 0 0 0 0 0 0 0 0 0 474085.0307 479117.9463 326639.767 357270.5089 384462.1099 427028.7319 4143767.899 4946169.229 853472.2451 602487.275 312690.9372 728704.2227 0 0 0 523810.7559 891251.9138 0 0 1199048.097 479601.4266 669787.3913 908438.7412 949178.1843 872567.6614 947207.0222 571415.7064 787591.608 845043.4918 756625.6993 874470.1879 708256.2306 953036.2838 453504.3143 303848.4217 0 0 0 0 0 0 - - - - - 729.5036 24.8 4 729.588_36.8 6266730.909 8014532.847 8054527.705 8063267.624 952557.0499 1095257.35 513903.1986 347319.3472 826706.6683 353817.4379 336286.0338 1312922.19 636874.7444 390709.263 644015.4025 539355.432 787962.1972 491189.1395 716500.0184 333395.5225 442236.9771 651006.2255 584725.1728 1632497.429 1030596.685 1033821.893 574156.0981 927211.8416 602974.4789 0 663305.2148 654058.8034 784071.2099 1245778.543 1101754.746 0 361601.4975 702653.4742 598831.6351 1024863.198 722686.9023 822958.2884 534216.5599 1097952.714 929545.2665 945953.1851 8410450.053 8434851.494 7901899.647 7576836.361 9586802.876 9539142.523 1574128.03 1418597.26 520275.9597 484664.0808 1002480.642 562428.2502 239585.3544 1150293.455 628659.773 889856.9717 2156138.509 650671.1807 1050253.539 702466.488 910714.1074 950323.0396 735752.8024 1018589.041 508467.1632 1115169.268 1395748.371 1443212.119 1394932.426 647904.8183 865189.6615 1039167.248 422384.1072 785199.6195 1025470.211 1294197.445 255812.5499 997925.7309 407583.1654 946928.6532 724002.0147 832795.7109 643060.9053 419824.4231 573398.1761 1204657.478 1369273.06 1413754.389 8567308.721 8979359.856 7202840.076 8682021.357 8159307.266 8369805.309 1422392.823 1258943.271 585106.981 2022386.023 1310841.542 122948.49 518310.6911 445138.3014 0 3308174.297 750563.5571 402371.2927 309049.5302 1014690.575 680718.8585 512483.8465 884735.8592 304110.8879 537652.2609 472979.7861 1437639.099 1408575.119 380510.681 1120538.996 1288625.057 485758.6447 998151.5611 961278.6787 1508675.402 744512.0171 392688.6594 998091.4731 1033227.304 1189660.099 1219965.616 466651.9259 443677.1471 940175.9377 794757.4445 248784.215 1232433.032 1361091.201 9157313.31 7403876.532 8049628.447 6708666.815 5718188.561 5760572.962 743130.8266 802855.7831 1734337.241 0 1309289.06 224115.3849 148730.6997 206713.9307 0 0 1686640.758 618584.449 198471.1019 1320416.056 0 0 0 205746.1225 0 742917.5138 819468.5066 188492.473 407938.3671 453888.1873 562004.5399 301618.0558 1036423.776 814664.6887 2325462.292 260794.6563 519257.5393 359017.6392 881158.7062 967153.4 591765.6287 3086585.153 432513.1234 661010.3282 993754.9572 9019234.427 6920674.083 7179634.202 7827709.826 - - - - - 729.588 36.8 4 729.761_23.9 0 0 0 0 0 0 0 408712.8235 0 0 384965.6666 0 1170868.846 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 997226.3484 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3599179.286 0 0 0 0 0 0 0 571509.4938 1386983.516 0 0 0 0 0 0 0 443437.2775 0 0 761105.2583 0 0 0 0 1310257.851 926130.022 1088463.682 0 0 0 0 0 353642.0845 477026.0956 325209.6599 902804.6128 0 0 773886.7471 0 631183.4726 0 0 0 0 0 0 0 0 0 0 0 0 0 946730.4342 2360706.117 0 221642.9321 0 0 892422.2609 0 1276294.904 1017788.038 0 0 0 0 0 0 0 0 0 0 0 0 1423843.283 2203046.091 0 57454.77908 0 0 230935.378 0 0 0 1515495.078 0 377556.5123 0 0 0 0 0 0 0 0 0 0 671792.1682 638706.1443 0 0 0 0 0 0 690046.2877 0 0 2906405.241 0 0 1374963.124 1533804.168 0 0 0 0 0 893662.033 0 0 257934.1347 669431.7217 0 827925.76 0 430494.8777 275485.308 1239830.589 0 0 204115.9548 0 0 0 0 0 0 - - - - - 729.761 23.9 4 730.0007_51 0 0 2102759.344 0 1637701.352 3761630.791 3099217.017 2443367.548 2540382.338 1869331.451 2547696.055 2431090.138 2092999.108 2583839.374 2431399.927 3655593.255 2107391.829 3014201.864 11282059.43 3126716.489 1823106.737 2734766.309 2411399.427 1671643.026 1556603.939 1947733.499 2632969.328 2645981.135 1401332.008 1876171.653 2080323.367 1952081.477 1948716.191 2483764.009 1499754.428 10512449.12 2166977.111 1659776.975 2415568.001 1989193.467 1615199.133 996426.3256 1772718.195 2728631.468 1260855.434 4545710.005 0 2670708.183 0 2752014.723 2641552.907 4162771.477 3628246.938 3289488.666 3147099.431 3537802.025 2525843.238 3355501.243 3281386.96 3253438.8 4140653.009 2803177.568 775201.7066 2671448.979 2555378.586 3258624.971 2777210.363 1724847.132 2335424.229 3296160.692 2681671.25 1146607.469 7491772.26 2755062.982 1769566.502 1251375.622 1544745.393 3058107.329 1806907.817 1655868.354 1312938.346 1802691.471 3079347.116 96011.78821 1835907.861 2184595.142 1814207.669 1007003.247 1700247.376 325887.17 2243577.722 1587239.836 135452.7402 392989.0796 10555202.74 9387253.751 9828586.089 3008961.11 15692925.97 5175958.59 2948035.581 6317636.52 1757491.673 2610844.234 1813318.487 2306944.465 2867869.464 1611393.399 2766607.443 1641072.038 1652543.444 3215062.459 3176299.02 2271203.421 2875131.779 1750973.647 2473554.503 2378657.968 1938111.464 2446664.042 2996398.695 3208455.15 1981734.996 1890509.854 1066266.206 1294681.385 2160567.934 894749.2312 58750.91536 855630.264 715893.0711 1857268.321 1848870.156 2634866.443 842926.1185 1962358.281 1605146.023 1912105.02 1160569.193 1666717.749 3369506.849 1406912.348 7790888.804 6260279.491 6685241.987 5857030.766 13451153.87 8450134.63 2668054.236 2815927.493 1891642.92 3683151.004 2783255.22 3153613.078 1868683.055 1804175.456 9407264.98 1197063.623 3711979.817 2245113.938 762016.2548 1843508.91 806377.8878 1613248.727 1285827.016 2000575.973 2430534.397 2905084.901 2842298.204 1066528.546 3061498.839 3057616.399 3359932.373 2436422.453 1342808.97 139405.9963 2089768.923 2956295.742 764328.751 2001087.313 1930678.283 1970131.737 1812506.71 1279940.871 1752195.312 1634749.476 1727564.61 1082813.09 1354090.558 4857571.151 2408153.516 - - - - - 730.0007 51 4 730.1102_23.9 0 0 0 0 0 0 330983.6919 382910.5831 281734.0077 561301.193 294596.1772 218939.9357 818385.6369 503890.3263 942871.5235 583021.5533 592425.8938 0 573384.1208 295858.0693 715682.9194 470985.8824 0 349579.5924 0 0 380143.6495 651335.8859 246635.6975 0 550223.2037 667607.7671 0 218503.4303 713305.0642 0 683862.0975 260762.2241 236173.9629 347568.9263 490930.838 0 604030.2137 535425.7978 0 0 0 0 0 0 0 0 0 0 1390885.169 77209.56836 0 431428.2626 0 0 423505.8905 616485.2212 1314959.376 0 597144.6108 551893.8419 1071913.015 0 47688.81991 0 361414.574 1177701.586 0 0 0 98549.12758 366236.3421 0 886276.3187 0 410420.9438 0 1583520.328 794994.0467 320015.774 225167.5779 554591.2298 0 1071543.451 293358.2277 3073243.238 0 0 0 0 0 0 0 0 0 0 0 0 0 540352.2316 0 618881.5888 1997314.005 1869790.298 242435.8774 1006619.802 476513.4904 1003987.225 716542.6778 515773.1546 203833.661 0 85468.81565 2498536.628 1344457.447 0 0 1539321.362 1161981.41 485484.8675 0 95984.91651 103396.2479 626981.5689 0 0 839048.6087 1079980.394 1064256.805 741213.1289 170756.7922 413124.3767 776332.5433 201647.3684 772682.5935 0 0 0 0 0 0 0 0 0 0 0 0 0 79645.93202 1291110.399 754137.151 0 0 1884555.014 181742.1781 351489.7576 619258.1789 0 2021199.853 900741.1764 612009.0795 750676.9778 0 0 0 285493.5259 1812973.759 376608.4279 515583.8237 235793.7154 1156375.02 203535.5301 1750432.269 0 310654.9435 519265.2911 2013773.86 0 0 0 0 0 0 0 0 0 - - - - - 730.1102 23.9 4 730.2496_34.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88188.7356 413874.7477 0 0 0 0 0 138604.4902 0 206666.4552 1212211.145 0 0 0 0 0 575667.4865 0 0 33751.88376 0 0 0 0 0 0 0 0 0 0 1255476.609 0 0 0 0 0 0 0 2847064.837 399135.0858 0 0 0 0 0 0 678874.9833 682130.5046 359246.8372 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 544186.0484 0 0 0 0 0 0 596485.8971 0 0 0 0 656079.5238 587522.3977 0 248316.7684 751765.5631 0 0 0 2081962.742 0 0 783309.2638 0 1527708.127 0 0 0 0 0 0 0 0 0 471939.4626 0 0 0 0 0 0 0 0 0 0 0 615031.0916 0 983972.2241 0 0 1500228.707 0 0 0 0 0 0 929956.8638 727146.571 0 0 1152500.048 1324787.932 0 0 0 0 0 0 0 0 488393.6532 93469.98293 542436.8979 0 0 0 0 0 0 0 0 0 0 690222.125 0 0 0 0 0 0 0 0 0 223181.8492 0 0 0 0 0 0 0 1083529.719 1366266.717 0 0 - - - - - 730.2496 34.6 4 730.2983_101.8 0 0 0 0 856393.3993 935232.2474 0 0 0 138308.11 0 0 0 165604.0102 0 0 481420.3383 0 0 0 0 0 406690.8718 0 1275091.541 1482576.137 0 194924.8504 0 0 0 0 0 0 0 0 0 0 0 57574.63316 556322.1172 328773.6258 325705.6573 0 1423300.67 1153321.057 0 0 0 0 400211.161 401017.1191 166607.8149 143770.8343 652873.926 0 0 0 127747.7394 0 413081.2327 0 0 0 83594.13896 2172275.725 0 161052.0265 0 2139065.812 98314.82461 0 172923.3326 180643.7519 94666.02671 0 0 382928.1648 0 0 0 97907.22273 0 123944.6955 0 0 0 89035.70862 0 202099.2835 0 124713.2196 598320.7836 532006.9457 447228.9117 560924.9178 0 0 0 0 251480.563 199925.3227 143809.4091 170719.3499 2912917.259 194819.3052 0 230066.2281 222376.4765 0 0 0 216409.7464 158418.2479 167161.1788 243603.0001 142160.2086 198960.8616 206405.6073 0 188600.2537 206362.7779 222978.7492 232662.7313 0 215547.1715 186671.4645 343640.3999 0 2074632.18 298745.2749 130988.501 147214.4848 161334.9081 322360.938 214565.552 275283.1062 280711.5417 328002.9888 275919.6957 447006.3942 393275.6298 0 0 0 0 0 0 0 0 545406.1668 0 0 0 414582.0626 127148.2148 532309.3984 0 0 0 278478.135 514975.9361 199125.2389 0 0 446279.4944 0 53560.26801 260781.916 945109.6838 418669.1941 749876.955 228324.1634 183114.9956 358964.4419 1230099.411 274542.7413 222587.495 409303.8708 224163.6104 333167.9252 0 342937.3389 665586.8692 288972.5183 530757.7568 376177.7104 0 0 0 0 C17159 Halistanol sulfate M+ACN+H Unique NA 730.2983 101.8 4 730.3099_24.2 0 0 0 0 0 0 400518.0795 588747.0753 0 0 702348.7806 0 2249841.163 0 0 406190.2595 265545.4919 0 569814.5712 99984.28397 229459.7204 835597.8022 0 1700678.295 0 0 368479.3479 866125.8527 515722.6566 0 918345.8945 0 0 0 652107.9449 0 688653.7794 833946.3855 0 0 1376402.934 0 0 0 0 0 0 0 0 0 0 0 0 0 232283.7633 0 0 0 1210942.459 565800.6682 576363.9249 0 0 0 0 298355.1916 660004.3284 0 329627.5589 0 1855885.162 949205.6274 0 0 0 138905.295 1392674.939 0 51957.31436 0 413100.1199 213249.4717 631818.8195 402306.9311 351100.9733 700877.3621 0 0 693510.7223 0 621405.7798 487962.6453 0 0 0 0 0 0 0 0 0 0 0 355534.0088 0 0 1360950.525 1908427.361 650689.4939 0 1847967.048 0 0 0 368354.1625 806515.9273 0 0 0 0 0 0 0 1428332.941 1529696.286 221906.889 278460.983 1695287.43 389346.1196 1046383.176 0 394153.2594 1300568.214 760229.6565 622363.6958 0 0 0 1930816.665 1901059.534 0 0 0 0 0 0 0 0 0 0 552444.4038 226243.1084 304365.7257 396852.2775 370429.361 234935.8676 0 0 294310.23 470005.3558 244449.7291 250412.9782 0 0 8014660.74 700902.8435 360552.4052 0 0 291756.7881 365886.192 608578.1887 272022.1558 445131.2132 321592.3131 476882.2316 361349.6143 606972.4007 0 341196.2743 350185.5564 830870.1686 344616.957 239614.8983 0 0 0 0 0 0 0 C12409;C18685 124-1;Landomycin E M+NH4;M+NH4 Multiple NA;NA 730.3099 24.2 4;4 730.4724_54.8 0 0 0 0 5766790.511 0 0 5089964.402 5480734.217 6977526.973 6442606.507 6164358.827 5420863.95 5554336.421 4543187.926 6293786.678 5489658.224 3892989.883 5179215.922 5241684.494 4938164.875 9030741.896 3217723.866 6563670.041 0 0 4240794.105 5164569.263 5898266.515 6064967.138 4522627.483 6241115.037 0 5517995.369 5366899.834 6051611.566 4415632.012 5127956.083 5030305.731 6063571.814 6971716.733 6062988.362 8522010.693 6376590.047 5422604.073 0 2554653.628 0 0 0 2649951.8 0 0 0 5566663.345 3876830.743 0 4041131.026 5783868.547 6301821.529 5307915.884 6225865.328 6818411.153 6969723.703 5860266.576 4404864.63 5886732.561 5399835.172 5107444.265 6797590.656 5235240.938 6073715.558 0 0 4997900.073 6159652.802 5421888.281 2749512.017 5911808.138 4457267.307 7653348.214 4562601.504 5781045.578 6649990.142 6309986.792 5923179.364 6486018.526 6113273.872 5319356.54 6482771.987 5349062.301 3844653.447 0 0 0 0 0 0 0 0 0 0 6344498.881 6471544.998 5443141.741 4445369.766 6663823.504 5430491.791 7338010.924 3204100.224 6227498.993 4538029.069 6390778.818 5599577.437 5336251.642 5057475.14 5112428.394 5294692.452 5491064.269 5212959.695 0 0 4717900.972 5598251.514 5817661.377 5760387.02 5055516.107 6261121.717 7677964.64 6567034.116 6077526.97 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13069880.11 15866550.79 17452017.57 18843147.04 11941064.21 18543306.34 15623870.04 15570501.1 15766069.54 13556666.12 18148436.34 13518724.41 19303487.61 14916239.67 14817035.95 12219617.47 20347315.92 14731376.19 13910929.11 16390352.47 15537569.66 14664800.68 15956704.54 16847582.36 12823267.68 19546097.09 7830583.511 6565849.227 0 5668240.323 7204456.206 9519611.586 7557514.139 11330930 15732389.59 14439106.88 13884399.51 18287795.92 20893325.42 15461795.72 17845062.54 16970042.31 15015709.82 17180518.67 18184749.39 17376445.44 15840432.88 14595475.21 16327841.29 16235567.54 16182410.69 8289501.405 7900087.771 16948607.97 21821789.32 19040652.49 12054674.68 15980099.78 17765601.38 19155465.64 20786047.01 16393344.99 19492005.57 15691797.08 14774588.52 18344651.2 16364725.11 14602610.28 15222026.1 13911428.49 14549583.92 8100545.976 7761711.814 8164533.864 17219878.09 - - - - - 730.5133 46.3 4 730.5225_55.6 0 0 0 5158785.83 2254335.531 3629166.345 2089374.322 1934542.22 4451966.271 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2531598.946 2664270.86 2772602.45 6421993.919 3155301.246 3212044.749 1967223.103 3476200.076 2750295.061 3701678.935 3388540.854 6534225.989 2835699.662 2923799.807 3077082.2 9081768.419 10507840.52 3602622.305 0 5472852.078 2865787.73 8288147.506 2768147.056 7675850.133 2754204.982 3367102.026 10222748.14 3085852.772 2808907.159 3072223.646 2790663.193 2889893.081 3664316.499 4062037.475 2910177.674 8488545.109 5364422.233 18904236.35 20187622.57 0 1476943.266 0 0 1259714.421 0 2414323.924 15725328.32 3481501.028 8249318.736 3302556.374 3371551.313 7958561.778 3948907.261 5514259.987 4701542.327 3303620.409 13453271.88 4141149.181 4887340.927 11112108.08 3892734.045 5444744.115 3398065.092 3733847.182 2006358.487 2284217.72 4433293.712 15451998.09 7836582.56 7276784.767 3137479.004 4876242.455 3951562.069 3755663.586 2655997.008 4274460.157 2822925.355 3229962.401 2881159.61 3130472.526 3184226.858 2836484.935 3228350.252 2544157.787 8443996.958 784180.4098 0 0 - - - - - 730.5225 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1795942.858 3741348.787 1225310.222 2358641.735 5362452.245 909404.0983 2342042.934 2768533.158 0 585246.6453 2842381.176 0 4745228.971 0 0 0 0 1697253.2 5108827.593 0 0 3382844.833 4606152.316 1224036.957 4179419.325 5291923.116 2487511.157 1123203.697 7705237.682 4744173.921 1312525.577 1337793.78 3642568.722 0 3793451.937 1518235.615 2199523.253 0 0 0 0 0 0 0 1616078.939 5993384.732 0 3779139.832 2165898.419 993887.7682 1138204.218 2534719.77 0 0 5470720.951 0 2956312.185 0 0 551385.2184 2409112.151 4353942.426 4926634.376 0 0 2073138.255 0 2559512.352 835882.5568 4013410.539 0 1554425.504 3665766.797 4959579.133 3922965.698 2798218.244 218319.4607 1920682.489 2561483.688 5064292.263 3044823.625 1393466.503 0 2257813.297 1949915.613 0 0 0 0 0 0 0 0 2899948.733 0 0 1698594.074 5547746.337 2723763.237 0 0 0 1160874.654 0 2522931.85 0 0 0 0 1038906.83 0 0 0 0 0 0 1271619.57 4554260.268 3761297.323 0 0 1359225.015 0 3072833.612 0 0 4389738.706 2679519.488 3055996.721 2722040.604 0 0 0 0 - - - - - 730.8669 64.2 4 730.8843_67.7 5546953.725 0 1444737.891 980143.9822 1365200.587 1836945.304 2802051.164 1242798.09 1477020.941 5047433.439 3406392.176 5297645.666 3765553.421 1692675.743 0 2977144.995 806587.3781 609953.1957 1184966.864 1220373.612 2875756.145 1508253.169 1833328.846 1406215.421 2708309.224 1894428.159 1214074.172 2758892.77 1544353.317 8213339.526 1294467.909 0 2688448.766 832331.6663 1387304.711 2016116.783 4091765.908 1080743.854 1346699.561 2007031.35 1562790.661 1004926.669 1876364.508 1184052.352 1110739.059 1750448.349 1134349.915 1018409.566 2068049.2 1755512.16 43080.53601 1919393.404 3165602.192 2831628.384 1918797.707 4141936.983 3894488.183 2881325.315 2026396.835 3288098.543 4199171.45 2642974.212 1613041.929 5353117.536 2268057.264 3842902.166 3095047.236 1982584.848 0 1577357.438 3359808.56 1748859.406 2275807.708 2045412.627 1598986.778 2831897.388 934980.5195 4655112.844 1840102.505 1745122.67 1745082.829 1702239.768 1740933.025 1516113.087 871487.5612 7955494.719 1288984.941 1188052.909 2143439.158 2213619.93 1525535.884 1394514.904 910225.1215 3358675.491 4290217.577 0 2181248.909 1849349.465 699566.5778 599127.4021 1000666.974 1547147.394 2889527.31 1560085.01 546694.3461 1253624.226 1409402.636 2728900.351 1386178.506 1252603.501 2895149.941 2256523.051 2040423.206 3437912.999 4514717.208 2029587.752 2921883.156 1228493.141 1929984.214 7835616.835 1596904.051 1492535.231 1500906.146 1307330.554 995241.2364 1544077.208 2871623.936 1040201.624 4117250.839 3374043.269 1102319.13 4088377.938 1384031.653 1521039.431 4678522.286 3369823.345 1732067.694 408711.7987 1929730.403 2123230.527 1721089.735 676374.4905 2925492.163 1739173.137 2647537.476 3753240.081 831217.5895 1258313.998 1822177.77 727985.4583 983623.138 196171.2575 2261112.689 1568497.002 1507549.653 1785794.091 3418754.69 7061308.875 4228752.765 1642656.469 2138992.141 1650247.441 2671466.79 2833284.084 2718342.949 4835702.794 1693915.257 2524832.489 1331704.105 1624597.103 1678292.78 3494878.923 2078204.668 1616963.892 1610597.473 1334626.906 3360877.276 2241919.879 891286.6671 1789522.555 1824661.435 1365619.13 2637899.095 6360079.078 1649887.895 943201.3659 793791.2251 1505617.526 878701.8356 2135118.811 1825887.035 - - - - - 730.8843 67.7 4 730.8935_107.5 0 0 0 0 0 0 404062.482 551655.7905 0 0 0 0 0 0 0 0 0 275832.0074 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193371.1582 0 0 0 0 0 0 0 0 0 0 0 2085586.939 0 102120.9147 84513.46936 70100.64414 118409.7527 73156.12207 69012.61529 70378.92844 44470.45072 107639.5225 66470.39404 26590.16124 37722.57949 60810.13319 115019.2874 61528.23223 56244.38751 77025.32005 69580.27342 49090.80707 39061.48268 92199.76547 81239.33947 42712.23794 26959.04487 46391.65858 95928.77511 59452.60796 37293.85428 56470.57197 47571.54217 31707.24461 24832.89003 41775.06848 0 36266.08549 39872.48265 38568.31268 22351.03346 44167.68577 34585.91786 33766.33921 0 120270.7005 52807.36715 0 0 0 0 127863.6112 121428.3979 0 71135.55377 0 64004.70457 92064.538 0 0 0 0 80070.63577 0 0 158350.6089 30019.17034 46006.58078 393460.407 35824.47261 44892.74911 202701.4664 254336.7249 0 0 0 0 169538.3645 0 1398788.001 0 0 0 0 33767.81007 0 0 97885.54443 0 0 0 0 0 0 0 0 0 0 0 84564.37553 61866.38932 0 67020.87286 10583.12672 23646.77547 0 0 0 0 0 0 0 0 0 0 0 0 0 36069.35826 48972.5727 0 0 0 24631.75709 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194548.9177 - - - - - 730.8935 107.5 4 730.9075_24.3 0 0 0 0 0 0 0 0 0 0 0 0 1089473.019 0 0 0 771318.5313 197858.1404 0 0 0 0 0 893988.4321 0 0 0 0 0 0 0 0 0 571657.8105 0 0 1487709.935 221790.0984 106819.6227 401877.3792 0 325376.9204 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 751706.3359 396484.1142 356153.6258 0 296179.7618 365839.3761 0 592611.1675 1287857.601 1001706.569 288019.684 0 0 543643.954 434930.0771 0 0 201789.9204 866644.344 276185.5563 197351.6666 315480.1483 358115.6476 551237.6712 643691.7484 684037.7361 377379.5653 215258.3976 0 235086.1231 167417.7055 680395.9611 0 335576.4664 365927.9953 0 0 0 0 0 0 0 0 0 0 240047.2118 322270.1123 251494.7431 171561.7169 279508.8176 1203856.403 393154.3771 0 359970.3707 664768.2921 343766.4037 233402.435 1362691.629 825499.8341 393339.0395 1545070.996 0 494550.5659 0 0 526479.9727 522568.6281 244914.0767 371347.0432 440849.7146 277383.9737 0 480402.4246 0 286161.263 572936.9683 1057896.468 0 194550.9512 0 555450.7944 0 528973.8346 0 0 0 0 0 0 0 0 0 0 680862.7923 0 557076.8878 265079.1079 464723.6571 642917.069 0 0 789553.2608 390823.6227 171106.7727 350386.3034 0 174745.7618 353825.9848 592841.3822 288627.888 0 0 542479.305 867329.2224 2034327.633 448700.9492 199101.2635 0 0 0 2061971.462 0 399857.5734 329823.8088 721459.2913 978948.1988 0 0 0 0 0 0 0 0 C07362 Pipobroman 2M+Na Unique InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N 730.9075 24.3 4 730.9979_30.6 0 0 0 0 0 0 691247.9604 192991.3343 193154.2178 435125.6812 0 463506.4949 291763.5214 0 0 269357.1298 288889.7786 0 769029.1125 560217.1948 225267.7927 460225.74 654586.4212 230163.1367 0 0 425932.396 281544.6994 267690.9641 1001692.545 278671.546 456607.8224 0 437730.7351 191379.1029 6690861.392 282592.5369 0 0 170843.3164 184454.5931 294673.8098 245854.9593 427118.2619 0 0 0 0 0 0 0 0 2055053.121 1943169.832 0 0 1081251.527 1094319.546 2260666.689 0 0 1051666.102 0 0 2228570.99 971013.2047 1304933.832 0 2346763.974 664658.7678 1371585.104 0 1809003.908 1234953.246 0 0 0 0 0 0 0 0 1335442.949 0 0 0 0 0 936844.8437 1529310.971 0 2454126.292 0 1232235.596 0 0 0 0 0 0 782519.4751 1546558.383 79830.28038 177028.4811 75051.19394 124308.666 209089.306 243080.3235 191935.1878 76457.78229 82369.50375 736152.5053 307924.0465 372475.4052 496145.4514 151146.1508 79322.14113 71959.27709 208048.1728 168636.451 1500724.96 1140009.796 60333.19841 301120.5038 333800.4853 72324.5482 281009.6043 136296.1495 642888.3333 203380.472 76992.43315 349656.2709 0 543798.9709 73779.00474 165936.3168 211487.3182 704892.7362 0 1706002.169 814702.9162 1072488.032 1451569.484 3193116.045 0 0 0 0 1605392.155 1678579.964 380665.0289 0 1038827.555 757363.3267 0 0 1569083.533 2211615.978 0 0 0 0 0 0 642138.1641 0 0 1418364.843 1022774.292 0 0 1714729.668 230939.8319 0 0 214574.8845 0 1294664.49 0 0 0 38406.01784 0 0 0 4573172.781 0 0 0 0 0 - - - - - 730.9979 30.6 4 731.006_25 0 0 0 0 0 0 219559.5148 380814.7045 386814.7353 333849.6703 571448.5273 435990.8459 1196723.897 609218.1503 284331.5068 346292.9443 312989.2965 0 1344745.037 329325.9646 279377.3157 1194031.034 0 833007.3586 0 0 251846.713 486225.523 194802.2044 4980209.738 1734340.3 386679.7248 0 538226.8831 427981.2706 1903866.296 206193.4721 773878.5182 419791.9436 295171.8423 844305.7327 303409.1905 185604.4314 175122.4183 0 0 0 0 0 0 0 0 0 0 620488.4552 1486674.825 0 592851.6381 1226778.96 588769.4663 457684.6375 506132.2155 379669.1207 390854.5087 761730.8402 1691805.123 263486.3243 521993.3297 995293.0805 345594.4513 1897021.809 504914.1511 0 655751.1333 303348.2396 391922.8347 1258989.638 349464.0736 462245.5402 372805.2698 418449.5719 219042.2693 1169484.937 695267.6784 443007.3927 1292629.67 852471.4232 173243.1896 702505.1554 280671.5076 706126.5935 470189.5954 0 0 0 0 0 6346867.772 0 0 0 453169.7929 390861.3545 967613.7084 797344.156 207899.6526 1460471.345 976862.8476 937380.9827 227077.2863 386775.3155 231307.2165 329284.4024 1166693.822 1033001.655 724546.0473 540120.1933 793149.6089 570883.4294 182198.321 1367345.653 898703.7292 309966.1799 157854.7565 1338843.868 188060.5911 731321.6728 503865.9737 779316.2368 354266.2778 96223.0786 599597.5129 1510994.621 1687860.053 503896.639 1025439.11 183467.8662 829689.0162 296420.5903 809599.9142 0 0 0 0 0 0 0 0 0 0 370678.5729 1061392.575 236258.2233 447338.7272 431527.9495 250494.2426 4023016.818 4423223.616 614511.4479 607262.9229 456889.5306 151248.5786 0 379757.1711 954298.8404 277813.2367 296013.9382 776498.1675 1446068.997 294380.5908 193948.3801 1561536.991 943523.86 161908.6038 716303.2731 786088.3478 294321.0491 1440500.977 315987.2353 503302.5103 436964.8196 1283110.24 554489.6214 318047.2187 138669.5646 0 0 0 0 0 0 - - - - - 731.006 25 4 731.1057_24.9 0 0 0 0 0 0 0 0 0 0 0 752374.6684 0 620800.9103 0 584166.9784 0 261052.3461 747363.4623 742826.7855 0 188166.6805 0 0 0 0 860981.8232 0 403135.7081 0 0 917158.1925 0 344351.0636 359854.146 0 328717.2403 0 0 0 0 0 482908.5373 486397.7043 0 0 0 0 0 0 0 892879.1931 0 0 2643795.382 207629.0265 0 1713387.465 1742609.042 668686.5746 460915.7103 344946.8942 514868.6664 0 748757.5274 556594.7135 556266.741 883851.9433 561285.3723 703981.8701 407307.3329 0 0 0 193444.7603 189925.6294 842259.3389 0 353811.0474 55333.55119 438000.7336 4696691.592 1225970.142 0 1773675.885 17212.23606 331415.8052 0 871942.1336 0 75979.80447 533371.3358 0 0 1392986.224 0 0 0 0 0 0 0 963211.0228 472884.4483 0 427729.7012 472407.9136 258031.0748 1480446.135 6121133.946 203373.7505 1141499.092 477333.3586 262284.6077 485651.4938 291740.0363 526033.373 1021416.122 497988.9239 318750.4714 0 0 241275.8945 600343.0506 796833.4542 509293.9518 664165.0263 403546.5975 606523.8537 557031.5847 652599.2564 511316.1349 1561767.194 1459451.39 1039359.505 612761.0672 0 236116.5698 212039.4821 594051.5755 0 0 0 0 254023.9575 0 0 0 0 0 0 221813.3353 225494.7144 1524687.072 1243548.465 0 0 0 820885.838 0 0 0 0 629449.0013 2147591.9 301760.433 0 0 0 796425.2899 0 1504631.199 0 614181.2266 0 0 0 1156799.085 708613.596 0 1517906.423 2248237.895 907881.1556 0 0 0 0 0 0 0 0 C01268;C02927;C12600 5-Amino-6-(5-phosphoribosylamino)uracil;5-Amino-6-(ribosylamino)-24-(1H3H)-pyrimidinedione 5-phosphate;5-Amino-6-(5-phosphoribosylamino)uracil;2-Caffeoylisocitrate;(E)-Caffeoylisocitrate;Phenolsulfonphthalein;Phenol red 2M+Na;2M+Na;2M+Na Multiple NA;NA;NA 731.1057 24.9 4;4;4 731.1744_23.7 0 0 0 0 0 0 0 0 624376.3518 0 352196.5938 0 249673.9567 347038.8568 164648.9624 116252.8013 111832.8962 87939.95439 191760.2459 276394.9235 104609.9101 572948.6455 0 139423.5012 0 0 134110.4312 481137.7518 352074.7084 0 84625.23815 458993.7239 0 161259.9811 108694.7721 0 175624.3184 435457.9347 0 399638.9307 451295.1013 0 839946.2894 134035.5992 0 0 0 0 0 0 0 0 0 0 430184.8306 230687.0035 0 931219.3585 200252.2947 181087.6656 0 89168.56776 196763.0546 0 45952.75491 652505.6016 771841.6178 0 455442.1082 0 599953.6331 199235.2918 0 0 0 184848.6176 156483.2629 0 518272.7061 246440.3286 555729.3349 124773.0417 195632.7674 276032.2196 355146.364 288606.7716 353557.8291 165755.9623 379569.7673 275847.8132 0 243076.2974 0 0 0 0 0 0 0 0 0 0 25851.52425 190188.7828 138277.842 102735.5755 106659.0258 289612.8063 413683.6848 0 114301.4676 86830.5271 249859.9689 140235.3741 457371.1538 186977.7433 346455.5142 83412.63286 126389.6878 330274.5264 0 0 142587.0482 408293.4831 697252.7002 138395.246 182176.9576 276412.4427 297900.5709 188149.7867 85321.04699 134334.0257 346384.4329 223861.3705 123203.4069 285307.5934 0 248348.8915 171528.7336 170629.2352 0 0 0 0 0 0 0 0 0 0 155799.6483 152477.3745 147967.4962 236831.1593 174007.9068 173134.9585 2021085.202 0 356150.8692 180236.2025 126718.916 321264.2855 0 180503.6409 163723.3331 403993.5079 176231.9802 0 0 214793.81 145035.1562 321153.4011 272253.7809 245531.0348 298520.2176 210598.9749 189676.0812 295889.9552 153853.3663 205261.0439 190922.9014 223922.5157 207008.2952 140518.8919 97940.06781 0 0 0 0 0 0 C00852;C01527;C08996;C17147 Chlorogenate;Chlorogenic acid;Caffeoyl quinic acid;trans-5-O-Caffeoyl-D-quinate;Scopolin;Biflorin;Neochlorogenic acid;trans-Neochlorogenic acid;Neochlorogenate 2M+Na;2M+Na;2M+Na;2M+Na Multiple InChIKey=CWVRJTMFETXNAD-JUHZACGLSA-N;NA;InChIKey=XTZWWMZDVUKEDJ-SPEJKDPOSA-N;NA 731.1744 23.7 4;4;4;4 731.3015_102.4 110320.214 0 0 0 3115154.571 3094886.436 91429.38699 253531.6649 517169.7371 957980.714 935947.8374 315353.3508 0 1199724.977 296815.8092 816828.7653 461068.6909 261746.0838 322077.5682 393140.8405 1312139.378 1931292.415 1609363.264 731686.4242 3228024.592 3247665.687 378658.049 693713.1311 878724.1412 546627.5604 0 779180.5621 800634.2528 591529.5159 974576.0285 835311.2641 949979.9513 1122054.538 494126.5429 890275.9557 689736.5642 1793859.792 1519469.937 1164290.845 3355283.944 3296928.161 0 1754824.958 0 957866.9906 2280394.019 2405837.604 1366459.831 1476889.348 663486.4615 506048.2946 628980.6183 573770.0208 662200.6623 0 0 565056.8443 1261976.317 0 648499.7385 462140.3054 0 813797.1519 462671.2994 507711.5706 528549.1849 724117.5672 1312690.779 1311366.34 649382.2021 935096.8138 648377.5787 400479.9065 512692.4818 524556.2525 398385.3558 568601.7087 782024.5978 746537.3147 769187.7096 0 607232.8984 503084.9527 736735.9944 1376518.252 672829.4595 926079.5753 4567772.107 4314774.336 2725405.945 2723432.068 390463.6918 144389.3352 700012.747 857103.6029 1553434.615 1655045.661 669365.2841 178927.1402 310208.285 787028.9477 409263.5212 747721.5724 1136854.489 0 573630.4037 596722.5524 1576067.465 1117032.202 483862.9777 512490.0987 397841.2577 1471032.508 970640.9992 965541.3618 1508107.865 1532360.526 1227414.419 801925.0468 299493.2267 807995.2015 889727.4749 1331878.249 1414224.441 308486.3443 1307005.963 385485.8484 382505.8298 602210.739 1900375.421 1198765.616 886902.0772 1477502.052 2120501.972 2367523.433 4860384.588 4226575.769 663775.5383 602492.5941 119459.708 0 0 0 977306.8476 891612.4115 1067226.09 0 347076.5869 154658.0093 1904183.295 1054253.179 938753.6288 712314.4389 212409.0258 91590.30256 1956943.728 2052273.055 1506756.738 855928.0646 837857.8334 1250856.847 663928.9889 893373.5749 816077.2444 1463684.565 1128179.842 1592039.119 654415.1074 854684.4524 2406004.392 2884202.443 1826704.518 860101.9845 2161525.068 1717176.043 2241198.473 1181902.151 1469254.756 3183584.7 1598941.663 2055045.119 2331477.022 0 0 0 1026813.659 C20165 DSLET;2-Ser-thr-leu-enkephalin;Enkephalin Ser(2) Leu(5) Thr(6)-;D-Ser2Leu5Enkephalin-Thr6 M+2Na-H Unique NA 731.3015 102.4 4 731.3044_26.1 0 0 0 0 0 0 0 515281.7446 676769.7567 227857.1325 402773.8828 0 0 1341573.44 1091070.352 164775.5203 0 807317.4813 1467236.947 658755.6306 0 148366.8876 179480.1817 0 694521.5135 0 640296.1198 154574.5692 0 0 0 0 0 337570.4385 706342.0774 0 254774.482 145254.9148 0 349537.9149 88334.87296 608048.6321 58043.00244 347645.2092 0 0 0 0 0 55414.07889 55954.70942 67265.76493 0 369551.2695 390773.2021 150104.2871 300012.5314 422328.55 110086.5697 1240732.858 0 0 559248.692 0 251039.0509 217779.6247 0 203655.5156 137969.1796 77717.81861 1330571.727 109112.0695 0 0 184514.4645 80834.36247 353932.5082 100791.4107 260503.0886 88603.33237 266180.5283 111790.375 94587.67543 132147.5718 181733.7669 0 367776.1993 209214.7265 128645.7604 117403.922 538212.1575 851255.8 670257.6142 0 0 0 0 0 0 0 0 0 0 484604.158 0 137307.149 252431.849 0 1232777.026 0 260326.0068 0 109483.0789 0 917593.457 414983.6671 991403.7973 0 1118530.846 0 0 0 156117.7422 498576.5087 300964.5992 112840.3404 621948.9089 0 163875.2619 341060.8149 0 0 1588939.042 192654.639 0 1190003.491 368564.9801 569814.3869 750386.6632 1044426.119 0 0 0 0 0 0 0 0 39753.80747 0 388873.0896 501039.7617 98626.31028 317831.3983 160393.7816 87687.35364 40121.44191 48381.46105 460205.9266 77695.88011 519484.9952 249417.8047 229987.2253 180818.8671 603822.4425 274575.1149 700699.7662 0 44155.80241 214937.7248 256828.8142 203940.7527 173830.7593 361251.6515 627100.5117 322400.8745 157913.4705 502270.1462 266267.6147 2309042.118 84657.7283 512405.8949 590078.7466 132285.6249 75454.65354 41795.33892 850376.7542 0 0 40135.33508 98358.37073 C20165 DSLET;2-Ser-thr-leu-enkephalin;Enkephalin Ser(2) Leu(5) Thr(6)-;D-Ser2Leu5Enkephalin-Thr6 M+2Na-H Unique NA 731.3044 26.1 4 731.3391_23.8 0 0 0 0 0 0 0 0 292091.4954 0 177368.7627 126474.4755 436934.6774 325715.8632 0 140995.5579 334833.0006 789980.4392 619624.4632 144129.8138 114383.0675 0 0 1657923.136 0 0 203858.8402 702176.8352 0 0 361349.7423 319065.5686 0 83361.28748 125347.3069 0 225659.25 251647.6904 0 93165.9034 190317.4652 0 139976.1235 292818.297 0 0 0 0 0 0 0 0 0 0 738214.0735 159155.7319 0 1606322.702 160064.8987 0 199844.2185 0 312252.8428 0 0 181105.3978 446389.0146 90562.338 231587.7877 0 316527.1985 320201.2649 0 0 0 165379.414 310044.1884 743466.3197 118764.3524 0 167746.0192 1417321.004 344208.6585 388707.1404 416065.6744 153381.982 210770.9258 0 264498.143 143205.5414 0 343574.387 0 0 0 0 0 0 0 0 0 0 303571.5851 548788.596 0 207261.7564 301168.3575 295076.928 263376.0723 719707.0652 190820.1981 210182.3171 418614.9014 267312.6244 475017.6287 0 289310.3567 235518.5432 296668.2361 200062.4656 0 0 207319.7398 347025.3183 299742.4154 364693.8675 239423.1667 211196.6517 364186.6249 215020.8513 0 223833.1374 0 243890.3053 249940.7699 157584.6624 138191.3678 296579.077 571360.4402 315610.6149 0 0 0 0 0 0 0 0 0 0 344079.5421 78025.90467 0 168932.4004 68182.74743 149045.2586 0 0 192060.3816 0 322854.1858 0 0 156727.1424 489438.0877 366117.2497 177541.0881 0 0 276041.1893 272866.2613 497849.9932 499763.3257 159859.2399 293877.2272 557786.4855 167206.3322 1450796.201 0 208292.6561 369894.8977 813419.2301 463125.4226 704932.0137 0 0 0 0 0 0 0 C07174 Trimethaphan 2M+H Unique InChIKey=CHQOEHPMXSHGCL-UHFFFAOYSA-N 731.3391 23.8 4 731.5054_24.3 0 0 0 0 0 0 0 48413.57685 393261.5466 192880.2657 886105.9956 520398.3491 2536248.63 603799.2074 647245.9859 218743.1916 891710.6641 807518.0063 923577.9431 510003.5209 25045.65193 309564.7097 0 223072.3513 0 0 265189.1187 1362207.595 0 0 1726912.245 639668.6315 0 727380.1036 149962.6151 0 1013700.77 1030805.455 0 534761.6368 341397.9247 0 362762.1276 711071.3813 0 0 0 0 0 0 0 0 0 0 592370.4976 801375.162 0 1492042.799 683570.1211 1120173.437 405084.4743 547221.3151 1007888.946 336861.2145 1095012.435 636683.3819 167337.2469 0 884827.0181 0 747852.0803 803762.8696 0 0 0 109898.5211 840233.5482 566824.1001 595891.4656 1290268.947 1042117.669 0 1963253.682 791498.4371 459864.1868 881187.0468 88610.03855 0 1045102.576 0 614912.3356 812407.5286 0 0 0 0 0 0 0 0 0 0 506530.1399 376781.5172 189603.6527 425910.227 370737.8478 1202413.875 640425.7326 453901.9747 508071.1707 214915.1514 526375.9681 265370.0526 489954.5451 332873.0755 498093.2733 561110.1376 425622.5759 332987.237 0 0 532077.7522 474715.3293 394063.9546 348885.3535 622792.1211 453181.0491 625434.3163 562921.7403 260186.0405 324408.3427 604128.3591 456243.934 412233.3163 0 298145.1983 368471.0972 0 538381.2065 0 0 0 0 0 0 0 0 0 0 376525.3968 308241.4433 264857.6435 306022.679 303453.9198 293979.8981 0 0 607380.1045 374487.5198 405146.5177 562833.3152 0 0 0 397551.6474 666179.8539 0 0 399115.3442 386083.8725 864504.5981 503141.9073 418800.3136 0 794818.0693 479867.5431 861730.394 357930.8423 486691.546 457041.2043 726099.6669 405797.7918 373547.9441 241357.6693 0 0 0 0 0 0 C16921 Bufadienolide 2M+Na Unique NA 731.5054 24.3 4 731.5381_35.3 1286375.006 2524602.971 1894461.094 1854509.815 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3320614.976 2831733.025 2896583.42 2333816.16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 115412.9371 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2118179.948 3285859.5 2146978.225 3435214.983 3607595.859 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1545111.379 2382506.968 2457973.044 2214263.148 2230170.896 2130632.27 0 1353127.798 0 0 502986.0098 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2497473.948 2433717.638 3846935.473 2694597.401 - - - - - 731.5381 35.3 4 731.6038_36.7 6043061.26 10991729.34 11581607.6 11157615.99 8008306.864 8324715.494 5331909.1 1532923.892 7159809.601 2847832.487 3651800.537 11575160.12 4388481.939 5274491.537 5326898.685 4353079.088 8331311.242 7122075.563 8641134.218 3645831.265 3794009.529 7300513.659 5303231.468 10334387.64 8103416.003 6297205.144 7650997.012 12840320.95 6805759.164 0 6595393.766 7595058.279 8061382.949 12852866.83 6311854.935 5072846.162 6200321.337 9390052.436 6424869.802 13100469.26 8806351.932 5570527.866 3210691.524 7720037.792 7217397.009 8333784.081 12323746.47 11786105 8732107.921 4829742.931 7687833.594 6910823.887 10054431.42 8356584.487 5217873.661 2467782.492 5221359.13 6212646.888 3852954.764 10357854.23 6392235.267 7099511.043 10672900.23 8995337.997 1675931.849 6575632.699 5215686.402 9865901.86 8314175.952 9146030.857 5814738.243 13580978.46 8059335.279 7827318.569 14559449.13 5100279.357 11946146.73 13540833.4 6052878.179 10684305.43 11812816.95 13553126.35 4571051.223 9474909.9 4836046.357 3816075.25 8924859.695 10012863.17 6011800.149 7230538.597 7824303.943 12247276.36 7543683.134 7900507.935 6879179.197 7137489.516 4884685.98 7859703.493 7901831.823 0 13519834.3 13258030.57 4753363.606 8641249.464 6712327.207 3354395.628 7482305.952 4283376.69 3299291.752 11981857.4 6453024.135 3908785.787 4478690.594 2314692.368 6547706.613 4789853.031 9262254.155 3663108.663 6645147.285 4687410.729 14059605.56 14208533.67 4866203.91 10361268.75 7606604.092 5391015.601 5073068.788 9021496.149 10659255.61 4844468.402 6405305.969 7083608.902 6703291.269 4601169.106 7008894.187 0 7786549.307 8143704.358 9190212.935 5483177.418 12345156.11 12696160.94 7515837.78 7457209.042 7776041.915 8433647.44 7182434.744 8120165.516 8968123.908 9538670.992 1833714.508 2979783.686 6369163.518 5707064.98 3897356.346 6120634.721 0 0 13207185.4 9058788.492 8363172.605 6706977.716 3661110.099 2099559.874 0 6782717.974 1512879.37 9318919.49 8766065.051 5284386.588 8919718.847 10404187.66 12703743.75 10715703.19 8690662.835 3821591.206 4493282.887 4285609.19 0 11849718.38 9008697.841 7821832.568 9836134.13 2923041.32 9996132.524 8611647.017 9011208.096 7880103.055 7615797.895 8398442.369 10581425.49 - - - - - 731.6038 36.7 4 731.841_65.5 12416112.92 8453123.666 8213482.076 8133054.659 12650557.64 12022640.85 14165265.76 13317736.96 12892635.96 13517847.86 13221790.45 14157670.59 12468029.77 12719755.41 21177001.55 13690370.21 12872088.57 14249393.85 14307463.24 13984303.37 12186160.18 14932869.53 10992506.75 14072546.16 11970763.56 12714572.28 13863592.68 11486839.74 14034174.79 14815341.71 13895547.55 14138048.31 13107538.61 14507864.75 13807621.74 13076924.55 11974398.59 13680747.56 13220957.35 14090167.06 14585280.69 14333084.92 13428966.65 14330323.09 11769878.18 11519097.55 7392984.192 7470346.276 6807577.303 7091434.177 6665242.174 6639127.021 12179791.57 11808959.85 16034486.09 14537841.36 13803704.04 15443923.5 15276937.7 13053445.11 16018024.92 15535377.5 17100838.9 15752183.21 16606453.29 14619519.7 13763913.34 14130480.78 13013596.76 13063096.54 14776366.7 13784898.09 10354311.38 10228528.36 13545348.01 14247173.95 14552331.41 12283518.59 13226914.46 14503457.55 14106014.71 14514826.55 13684436.43 13579298.92 14280122.09 12028284.25 13114089 13540828.26 13413213 13940431.12 12887625.8 12703645.92 10899050.77 10443116.72 5683330.717 5570984.658 6153518.777 6419536.63 6531634.178 6313316.419 10421476.71 10728547.65 15929619.94 15123931.19 14152470.61 15610929.07 14751615.31 15875743.34 15041459.97 10546064.63 14001473.49 13310248.02 16126200.58 13282672.01 12818285.42 14111624.12 14510754.19 14616730.29 13392383.68 15309352.88 10155813.64 10675891.98 13959539.33 14985406.53 14254562.21 13808723.61 15106022.97 14242572.75 14043023.58 12274633.9 14465000.09 13813785.75 12828519.07 13249361.62 13016184.79 14078621.3 12593718.93 13285399.41 13992855.69 13120582 11256832.09 10673262.37 6256524.299 5988209.229 5710223.015 6077713.561 7971319.039 7459890.316 10085988.55 10471648.18 13824564.36 14366846.5 12635291.98 12821651.99 13097118.76 14166498.24 16010436.94 14900536.01 13608253.71 13500074.28 15188019.34 14203923.56 13088640.39 14482990.52 14308627.61 13695705.63 14305311.07 10613093.18 10515738.21 14279108.11 13842644.31 15748943.03 13061129.86 13735520.42 14582390.52 14999515.01 15370949.35 14104148.35 15682807.58 13860828.39 14126020.14 13200259.55 15620380.5 13016252.12 13330376.42 12021066.07 12058084.18 7634091.14 7287142.939 6536021.598 10276396.9 - - - - - 731.841 65.5 4 731.9977_51.7 6974337.812 5668416.003 5022404.701 3374636.215 3197629.134 2646278.589 5498718.348 4257453.704 3744465.866 2728134.404 3317191.686 3064870.37 3733837.892 3561064.935 8904688.167 2708858.319 7780806.953 5321685.306 3743824.786 7991993.167 3243617.007 3534360.789 4202708.784 3740603.517 2587566.693 3061924.969 4779161.168 3725390.804 2462608.843 0 5752453.096 3502935.928 5220074.163 2989908.317 2859713.284 40590870.61 3933616.726 2920333.92 4229813.409 3558583.298 3782914.782 2284293.838 4000349.564 2669247.348 2880849.519 2198040.493 2667249.068 4773404.185 3666874.446 14896394.69 11033634.14 6730373.347 8009058.571 6953541.577 6755430.433 7596961.745 5310145.141 7292408.869 7191964.632 6962174.641 9013409.896 5422092.761 1623948.182 5016696.379 5347928.129 7365560.37 6032019.811 3491327.643 4789971.789 2718402.404 5617459.74 2324943.789 5938651.879 5922407.333 3303772.43 0 2835868.916 5593667.44 3808049.135 3306697.372 2531508.521 3388630.851 4004075.494 0 4107080.517 483287.2964 3570007.141 2834606.405 3434113.757 693687.6818 4861110.036 3163102.119 0 0 0 20841406.72 0 6814712.829 20476046.7 1923128.059 7945281.613 8200801.024 3425095.657 6441733.765 4064957.047 5308302.934 6578990.201 1803668.56 3737705.088 2146447.581 3049996.282 8333450.032 886142.5938 4775868.128 7516836.769 2987165.925 5707574.39 5705092.009 3666583.661 6658812.143 7920021.291 8672473.674 4632140.447 4681548.487 1537398.031 2169548.34 5090101.8 1896107.466 0 1447531.854 475459.4955 3839389.983 2007562.844 6378898.671 113510.7158 4840497.331 3356637.984 4616450.285 0 1844855.913 3050524.16 2686743.711 2100873.425 18908377.9 7790369.683 1694128.04 2570108.155 12385112.7 5356123.476 5592772.325 3421409.424 7351731.132 5642332.424 6365570.979 3402756.9 3274957.358 11644919.79 9773784.408 5739909.866 4283995.674 1717960.534 450219.6989 7143054.293 7958577.094 12330864.44 3808978.605 4712527.227 5828227.714 5714697.242 1636609.35 2158493.144 4871675.006 6997292.948 4284715.248 2854732.817 0 3869329.251 6292290.3 0 3656364.696 3537333.375 3870288.391 3241693.026 1853551.67 842525.1263 2958370.242 3125102.399 21877053.52 1405782.228 6183990.071 1104760.595 - - - - - 731.9977 51.7 4 732.0033_48.5 6638933.842 4394823.189 7287126.062 4582651.656 3680506.174 3825518.229 10321881.97 13448881.58 17905156.59 3911842.265 9940731.897 5625127.599 12115351.63 16781883.29 9212383.023 4689447.971 15529543.16 10327042.03 11229307.07 12669256.67 8680036.938 3372645.678 7143836.682 6938615.058 3487230.249 3316022.024 8906665.984 7376684.012 3315536.768 0 11158795.51 5779963.169 6151227.602 10781697.43 6717334.539 0 11393563.25 5119838.695 7626044.432 10050089.58 4091070.67 6149303.933 6073244.163 6806216.419 3370581.314 3221598.976 6655355.571 0 0 10332413.15 5699322.361 2862550.922 10968706.05 7697766.286 8947949.886 8651751.159 8340908.13 9314039.293 15957031.12 10248301.37 11488403.28 7971233.426 3109946.764 6803387.488 8299875.123 12668400.42 12851798.44 6411108.044 9459874.92 4693464.415 14836868.07 5557960.921 8176739.806 8090110.408 6571078.27 12162153.55 8779732.514 13796426.79 6900818.145 6793217.565 9480447.993 9272468.396 6355927.309 5348612.463 10237828.91 8490324.805 9946287.398 8716104.227 7661739.565 5721640.78 7510923.524 8347122.642 2087704.19 2974312.916 2956462.506 6298979.605 8019991.519 7476789.76 5797353.625 8104517.271 10427565.11 10536213.74 6814298.623 8724690.274 9440031.728 9232371.2 6522791.838 7126255.495 8845669.409 2460802.007 4320631.758 13079677.88 5738198.056 20212094.83 11536833.66 5155637.484 10568905.29 9427407.557 3163619.262 18068733 10960199.93 11272167.73 7522903.697 5073150.609 6915693.051 6931589.346 11456020.14 2901028.144 2604148.657 3172216.836 4463370.767 16924287.66 8382940.639 12870381.48 1842382.416 7852137.334 11012622.24 7260957.319 0 3924717.333 5919503.913 4799632.497 4411853.276 6121774.947 3775941.747 5717929.779 7942657.201 6011052.602 9796099.831 10396216.62 9265115.855 15531613.4 9827370.386 12529904.71 13339895.39 15457398.38 0 0 11366550.46 10335872.07 4569168.01 1682595.962 0 0 0 5329448.811 6803689.683 10044390.72 9553872.369 3495429.45 8077126.528 11351277.72 10772028.54 7058588.565 3072642.648 1555117.342 5979969.334 15713021.64 1571900.943 7919862.42 8346816.367 7769153.033 9124125.736 5680172.361 6550590.05 4929017.751 4744397.123 0 8031269.945 5235939.79 1782499.56 - - - - - 732.0033 48.5 4 732.3453_65.5 9197073.41 0 10438286.58 11201898.29 7476034.272 6625084.257 7777377.334 7341495.188 6866617.3 7504780.442 7157150.069 7682702.63 6806294.453 8479906.686 6866868.357 8880744.821 7361369.972 8479392.983 7423086.751 7721614.833 6865971.945 7979444.232 6143079.037 7611456.645 7170993.377 6839068.24 7506108.985 6651054.374 7192168.93 9537789.018 7687773.618 7415626.135 7121335.394 7773826.898 7193037.786 8330335.932 7912214.711 7463793.525 7278671.837 7350793.895 8173286.411 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7255130.427 9185571.805 8546138.508 8115191.987 7590527.434 8334876.432 7901225.26 7573579.44 7404902.471 8192677.589 8150005.527 8446168.803 8068724.267 8271557.182 7364839.047 6788465.041 6185979.296 4330706.089 4366445.334 6388534.59 5037655.016 6807848.731 6634952.749 7019078.916 6461005.36 9395288.903 8480532.428 7156134.114 8218541.095 7786165.307 9013305.684 9066912.675 9147549.302 8617845.582 8850175.339 8857325.679 9372653.829 8784718.01 9157017.825 8760628.687 9128865.809 6025223.763 6033203.284 6243844.623 8984915.78 8238021.464 8513584.639 7767711.87 7786644.509 7924366.38 8361755.923 7959456.791 7464186.597 8225204.891 7399826.685 7556468.469 8027670.387 8617909.704 6763249.661 7254130.678 6819379.438 6972697.155 5074780.199 5186366.716 5150057.008 7631024.272 C08673;C08696 14-Deacetylnudicauline;Lycaconitine M+ACN+Na;M+ACN+Na Multiple NA;NA 732.3453 65.5 4;4 732.471_55.5 0 0 3146436.8 1897024.309 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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- 732.7319 68.7 4 732.8408_65.5 4664779.302 7525822.722 3350200.74 4554588.679 5458094.605 4655156.653 4989934.861 4808596.189 4843254.176 9339529.117 4628870.573 8901563.787 4697572.36 4937415.127 4784007.978 9715436.642 7128290.041 6038571.092 7234493.341 7569925.347 4439479.203 8462050.874 3901331.282 7282234.254 4550883.753 4585296.858 5284482.898 4573905.043 7636774.088 5309955.11 6773459.656 4636070.493 4778083.031 7288305.757 5288753.081 7868490.995 9750131.21 4948132.408 4749082.274 6820223.136 5085920.898 5213756.111 4793501.312 5203240.142 4389570.229 4298506.076 2979379.246 2968284.972 2893743.283 2805894.09 5159230.475 4192855.886 4615999.505 4469925.485 6286794.048 5580712.041 5392757.301 6012542.232 6022004.876 5222672.982 8595710.726 6219599.859 15657275.38 4787094.794 9731917.31 5964482.093 5293598.079 5712168.371 5826827.578 4574951.822 5554424.126 5408490.509 4091142.933 3763526.481 5606578.411 5352100.334 5358100.815 4810513.992 5066062.686 5415212.441 5442772.363 8016168.254 5479417.616 5536679.699 5436869.059 12526821.31 5302502.796 5037068.238 5318384.785 5523182.555 5416372.193 5125710.284 4415345.474 4036219.788 4377884.943 2438648.397 2419709.035 1645883.022 1834379.125 1626179.492 3676744.472 3720715.616 6585006.67 5810789.544 5513704.137 6638483.374 6044331.273 7271367.28 10841368.99 8759725.621 6233482.878 9250134.767 6603066.507 5787620.326 12742839.21 5723118.087 6357810.471 6548299.072 5815710.748 6375382.97 3816432.439 3922336.836 6039032.675 6415781.601 5515948.751 5600555.827 6657860.973 5843950.881 5328652.409 5173129.466 5553768.779 6232349.135 5426923.143 7386231.418 5848516.004 5958829.055 5340486.275 5365854.883 5534493.586 5096096.272 4338109.711 3924280.99 1883674.339 1375187.163 1419630.83 2155969.461 3073546.114 2791974.074 4133232.536 4128507.391 6136568.003 5921866.08 5153825.33 8712976.566 5145735.054 6148250.53 8350709.856 6441541.366 5545884.979 5114179.083 6213705.78 10524486.47 5368534.052 6173347.338 5846151.332 10145624.86 5323757.376 4205197.723 3794016.264 5478867.073 6232856.149 10401961.82 5229384.583 5543966.905 5486767.853 5767630.872 6299651.92 9099283.807 5888222.259 5586561.211 5547317.529 5478129.038 6401140.764 5353552.582 5146880.64 4922682.187 4664916.753 2946722.913 2575552.639 2444942.25 3897280.381 - - - - - 732.8408 65.5 4 732.8636_66.7 12045548.01 0 0 0 8941105.767 0 7070854.792 6616603.486 8308179.848 11282849.92 7833067.609 13049486.68 5632641.719 9704637.25 5754249.387 11998032.95 5485483.206 2553574.945 13637972.82 9190698.5 9994727.284 10135157.66 5286686.402 7997914.914 6818088.4 0 6396073.858 3808121.32 10112094.44 11508923.97 10497266.06 9926815.177 0 0 7846903.332 14189500.68 14073070.82 7891443.285 7713580.681 6813910.391 5494057.922 8072399.935 10865878.52 10604807.03 4049249.306 0 0 0 0 6272280.909 7655062.279 0 0 0 5992637.887 5245529.469 8962976.098 8086456.119 3522000.467 14208316.63 9493865.762 5748944.026 16573751.02 9736454.668 13486492.83 4195574.512 6614496.588 8949056.374 1082646.168 6274196.496 0 5744443.143 2524826.257 609756.8359 7829510.104 9869120.697 4624976.689 5588766.367 3397380.014 11216232.09 7521111.175 12039831.46 8908276.733 9561471.47 9457584.688 15759498.69 5766276.425 0 5428055.829 10184234.87 0 9283527.392 0 3512616.189 6192051.421 0 4065473.29 0 0 0 2977105.971 3284355.776 5667965.795 3361969.841 7114756.827 6764767.716 8668935.138 8251533.325 11874345.85 0 0 12005465.31 4805435.83 15391878.41 0 61390.53834 6773518.979 7904868.489 9640475.758 4739595.846 0 0 7497353.535 10303024.03 9346536.1 8627631.925 8189057.913 7555162.222 10389879.06 6008144.035 9243671.631 6098838.942 12328013.99 0 10926032.17 12742037.04 7946054.267 6204678.065 13072204.65 0 0 11487508.21 0 0 0 0 0 0 0 0 3751479.635 4089885.653 4668008.953 6230867.608 5864980.247 7689849.841 13780660.94 11858866.93 4436368.676 2343606.714 9339393.762 13351309.56 12964622.02 0 12880448.35 12154611.78 8049613.204 4436160.607 630369.1946 6540358.916 7275546.688 5367515.492 6731239.288 9697752.924 13770841.13 10486070.24 6180325.952 9662512.193 11326975.05 8206996.36 6467927.648 6373036.445 6733380.802 6741705.001 0 4185787.682 5098094.792 0 0 0 7205816.41 - - - - - 732.8636 66.7 4 732.8888_108.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26079.26966 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84477.87603 144897.5837 27196.26581 209730.2541 0 71171.21161 91139.94019 0 286488.6929 218483.8288 0 0 0 208111.5164 101905.1905 0 0 0 0 29444.32785 129063.2269 157837.0903 0 0 17622.71911 138049.2379 70425.25336 0 31354.13066 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 75347.89706 76490.49661 0 64241.61303 0 0 20322.60475 0 0 0 0 0 0 0 0 0 0 0 0 0 79066.3872 90061.34606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128027.1663 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 65626.31665 69690.97043 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 732.8888 108.8 4 732.9137_66.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6609604.87 0 0 0 0 270478.5998 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 914564.3259 1137137.258 0 0 0 0 0 0 1101593.529 929053.2186 1925874.844 771871.4624 0 847240.4641 881700.5155 0 660915.0203 904857.0525 0 0 0 843123.255 0 0 0 989214.2904 752713.3595 0 916743.1764 833832.7962 0 0 916742.3419 861077.4744 706940.1971 0 956438.2294 0 0 0 0 0 0 0 932086.2928 0 0 0 11630954.66 1424932.204 0 0 0 0 0 0 1014131.645 932050.8052 0 270928.5631 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 580516.163 1054648.276 0 0 0 0 0 0 0 826470.7362 0 763407.0221 0 686520.1999 0 0 0 0 0 698627.9657 8045459.343 0 0 0 0 0 0 0 0 0 0 0 280165.9334 0 632700.6637 7575688.334 0 0 0 0 0 0 0 0 0 0 612342.5449 700189.4394 784239.4926 0 0 0 0 0 0 0 0 550721.0407 0 0 895855.4754 0 814089.6243 515048.7371 0 668457.0328 4973286.796 0 0 0 0 - - - - - 732.9137 66.1 4 732.9976_41.8 0 0 0 0 0 0 733263.4751 1528789.041 0 399480.0059 1224203.044 0 398910.8552 818954.5189 575737.6063 0 417573.677 658841.9533 442637.3593 1743399.576 0 1735594.804 976846.8803 1656225.186 0 0 1033038.699 521213.2246 0 0 691024.2894 3852739.696 0 417861.1319 0 0 0 564346.6482 655978.724 847018.5549 377556.0855 0 0 429772.7854 0 0 0 0 0 0 0 1678696.347 1269727.282 891810.8556 401457.2781 721788.3698 4091491.091 517070.7041 588849.6164 743446.3814 2874563.594 1747972.272 0 5047391.007 660163.7181 742905.0039 1287082.987 222123.1831 241859.7416 1974689.172 1351233.512 217364.8039 786717.047 446889.2923 763150.6903 0 1554353.677 301613.2913 566970.2268 822832.4586 900116.6928 1680067.06 1892318.444 0 385894.6525 0 197997.5555 2684707.801 986541.5093 1012195.353 900881.5289 1373900.208 0 0 0 0 0 0 303086.9126 0 1165115.607 593266.5333 1035573.973 918206.2043 295818.449 1282497.024 3183537.19 0 2180330.827 2534928.294 448898.8961 633281.2334 3496730.613 0 535640.5264 304471.5 532124.6752 341705.239 1110962.028 760964.551 625843.2117 1362277.877 2062077.219 560103.8452 0 0 358370.9486 0 1026547.481 504972.6184 278249.3251 1041482.043 387172.6826 1537447.208 2109936.26 796565.155 212129.073 442647.5749 0 1630526.386 0 0 0 2369699.002 0 0 0 2537189.16 716922.3766 3167434.868 1076698.983 1570564.569 3313644.435 1420535.238 47158.34991 1802395.091 0 0 560747.0464 1600190.894 4197742.079 0 0 0 0 269536.6285 733728.3813 1796755.21 2849101.98 3335520.698 0 520540.2152 531763.6354 955718.9539 0 0 1907140.17 718416.3816 0 745808.3836 503456.5614 908134.2494 376368.0144 2595023.484 0 0 0 0 0 0 0 C11068;C12853 MC-5127;Thiamphenicol 2M+Na;2M+Na Multiple NA;NA 732.9976 41.8 4;4 733.0105_25.5 0 0 0 0 0 0 0 857196.8078 854053.9546 155163.2235 1048539.786 993393.4213 1767985.449 1630774.631 1401291.934 1261301.732 1276956.727 0 1145974.959 0 906424.4229 472362.1559 0 1407664.43 0 0 1080763.121 2337278.936 0 21727755.65 1996792.383 453210.6745 0 432210.8368 1851326.345 14838066.87 1110508.657 0 193570.6576 1969441.84 1169973.208 0 968769.4654 485497.3895 0 0 0 0 0 0 0 0 0 0 3444797.955 785606.846 0 1558741.703 0 787634.3281 106175.485 0 3869248.405 0 0 4185987.215 0 0 4265406.693 858776.1809 11422444.98 0 0 0 315478.5281 886767.4326 2334492.635 881075.1774 0 0 1647673.152 4732285.466 3590149.338 1266784.28 1693953.313 3876513.707 10811030.16 0 2757163.134 319262.3426 0 2066318.919 0 0 0 0 0 0 0 0 0 0 278670.3558 7135001.667 7521122.12 1086106.938 0 9071574.891 4682912.731 2090610.865 0 2277234.542 2581885.838 3051012.406 2578498.229 0 3142997.69 4760247.176 3594858.115 0 0 0 1288766.742 417882.3491 5638136.319 0 0 1601894.938 0 627137.7983 0 0 1581088.164 1094368.709 0 0 0 1557401 0 1508245.328 0 0 0 0 0 0 0 0 0 0 1527765.42 0 606414.1182 818813.2767 1131447.478 428374.2365 18277973.48 20289845.86 907012.8777 675875.992 887738.9402 757548.139 0 602055.7432 6991112.385 1254505.234 1472374.129 0 0 1627435.42 1051756.369 2273343.098 676450.9134 1453632.037 1751356.534 1896408.105 943402.2416 2367253.087 747464.9026 1176883.842 1427573.912 858807.9318 1041070.068 1213345.229 0 0 0 0 0 0 0 C04807 2-Amino-78-dihydro-4-hydroxy-6-(diphosphooxymethyl)pteridine;2-Amino-4-hydroxy-6-hydroxymethyl-78-dihydropteridine diphosphate;78-Dihydropterin pyrophosphate 2M+Na Unique NA 733.0105 25.5 4 733.1115_24 0 0 0 0 0 233214.731 586060.8542 189630.773 577077.0512 1724111.064 0 163137.2875 476373.928 697984.0241 314285.7791 494566.6016 367101.9736 203269.4081 689381.5187 161271.4604 378791.5123 513300.4682 0 410478.2739 0 0 804267.9062 337050.5883 0 0 341833.245 0 0 1020376.619 506066.5796 0 525339.4629 0 178863.9539 321598.0118 0 0 0 239154.1089 0 0 0 0 0 0 0 0 0 0 555658.4787 141599.0306 0 251001.9673 0 481973.9122 76364.72727 0 982908.3909 149101.8971 219302.1034 1071486.069 799004.2694 338548.5877 1267637.625 849686.542 1187913.348 613389.226 0 0 0 558706.3746 700113.4822 227741.3343 151273.4167 308945.0859 841888.3323 106160.6044 1244343.436 122598.6945 292517.7982 1034660.334 631865.9886 0 1186874.935 0 528909.1184 299304.9459 0 0 0 0 0 0 0 0 0 0 171375.6651 267922.6375 67426.42418 0 1680791.726 987632.0598 1416730.938 235537.3501 2020821.022 160441.3339 269250.106 464185.0104 364239.9968 607335.8982 588057.8655 687089.0617 500935.2628 297311.5616 0 0 227387.1494 793622.5597 688192.1312 1155287.043 424907.2764 581210.9939 147048.0767 216766.2428 200090.2337 338556.1658 374417.5127 1028891.534 330819.0368 1027965.937 0 268673.0801 1391544.183 844910.8516 0 0 0 0 0 0 0 0 0 0 575539.8504 0 104579.3412 485375.5117 0 225063.8163 0 0 495622.6203 65966.07032 144622.1206 434854.8146 0 890789.2204 818770.2137 0 334467.808 0 0 606464.2063 475417.6493 1209204.863 759394.2447 551372.9041 375208.3435 651299.9467 985026.1609 1903869.592 2152729.415 301071.9954 293762.923 1033831.227 443378.2068 93872.81982 0 0 0 0 0 0 0 - - - - - 733.1115 24 4 733.1756_23.7 0 0 0 0 0 0 381648.4056 0 307201.0596 1153250.047 0 0 192657.4996 721384.648 602249.0208 334460.7993 407677.6654 151306.2578 475384.7858 1162382.293 0 0 0 582380.2455 0 0 221853.1397 479175.1521 0 1042493.326 233921.4274 264263.9083 0 231086.8108 305078.7719 576747.7606 530198.3987 315940.6866 907044.9823 146030.2313 177430.6222 2059808.339 327041.7591 1087221.589 0 0 0 0 0 0 0 0 0 0 0 215547.4585 0 406366.6885 207861.2852 704566.3381 424801.8071 0 386342.0576 0 243563.6976 970768.9877 0 511028.7627 641235.9186 112897.3065 1525464.045 559020.7728 0 0 168598.3554 606916.5071 1061860.756 272185.511 0 840070.3443 162658.6239 114081.498 781443.2351 630391.9011 395796.3348 873204.6014 515108.447 288252.0058 231698.4352 1996878.907 285306.931 825031.593 0 0 0 0 0 0 0 0 0 0 0 273383.7488 98345.30095 42938.58602 863171.8881 1817705.662 1742740.693 327387.5171 873799.5113 222501.1968 607177.3386 226967.854 1420918.25 704501.0879 292615.5624 0 821688.8298 404651.9462 0 0 363144.3522 566914.934 455544.8493 343837.5896 489927.8739 392840.2812 235996.2445 405547.1178 223832.6448 636112.6592 1139174.961 1258972.31 0 117953.2016 67998.02437 168584.2622 598112.7195 0 0 0 0 0 0 0 0 0 0 0 169626.7274 194314.0821 193569.7167 317118.1718 869142.9197 464774.2354 1015029.09 1443936.985 669834.4858 558320.9287 0 1381766.537 0 468111.9959 406299.6858 481281.8081 163991.7245 0 0 286641.4583 312251.9774 559554.1553 370328.4157 401944.2298 298869.0649 434355.186 472079.8742 395773.2351 0 391775.377 659780.4208 561399.1336 877465.5787 369114.3654 196250.0804 0 0 0 0 0 0 C20010 Anatibant;LF 16-0687 M+Na Unique NA 733.1756 23.7 4 733.3111_24.2 0 0 0 0 0 0 0 222693.1106 0 0 389298.9438 0 0 0 0 1002909.805 0 103527.6584 773894.2627 326937.0862 0 0 0 0 0 0 0 2337907.799 0 0 0 0 0 326546.0488 465415.6458 0 237714.0287 0 0 84128.31835 0 0 0 755872.4009 0 0 0 0 0 0 0 0 0 0 348288.0589 0 0 1014281.558 323957.1966 0 0 0 0 0 0 1193959.989 573169.229 244195.4349 570863.1539 0 496245.2823 2791241.67 0 0 0 163291.4642 218230.1155 0 206940.5139 209056.2632 0 0 0 1076367.488 1027780.926 747676.5073 0 0 0 0 0 218727.7141 0 0 0 0 0 0 0 0 0 0 276345.8419 528714.856 221659.8983 263740.8965 432351.8916 4089494.249 0 0 560077.2788 260363.8629 414775.1531 0 332896.5329 2205523.874 331632.021 251535.4385 1078105.915 0 0 0 979803.1739 722612.6618 843746.0927 1408656.666 0 0 466296.9812 589145.9276 265959.8773 0 834275.6054 0 392591.0163 209691.6988 0 0 439603.7525 1754151.39 0 0 0 0 0 0 0 0 0 0 0 1327174.371 398346.2305 340159.986 168965.542 0 0 0 392573.8929 338730.099 0 400974.0223 0 796000.9449 459954.6688 0 0 0 0 411785.3051 414668.8253 0 170018.9603 3048017.063 0 606482.1009 546211.3047 2920119.626 0 383861.9575 121809.5933 1507317.847 226431.1805 493571.0782 117154.9714 0 0 0 0 0 0 C06740 Glucosyl-limonin;Limonin 17-beta-D-glucoside M+2ACN+H Unique NA 733.3111 24.2 4 733.3431_65.6 5397807.829 3748835.623 2842032.358 3527940.581 4384061.528 3294450.176 3887271.971 5287037.82 5147848.577 3751336.309 5669212.954 5825258.392 8152525.935 5842185.08 5669687.147 4070617.839 4915463.896 5775405.275 6326949.758 3787085.367 4785743.249 6342071.243 3293499.247 3978894.397 3955834.451 3031445.351 3495325.557 8110931.042 3695962.569 3623783.506 9599769.576 3583238.014 3963446.973 5017765.291 9563788.328 3339022.129 3672120.296 3960217.374 3444243.899 8819139.413 4841669.306 3869803.504 4845423.969 5217131.976 3540526.133 3406525.033 2205682.198 1967889.174 1932911.906 1474332.082 1839927.534 2065652.294 3379178.868 3243436.832 7793674.345 5639626.484 4005674.515 5224001.387 6344408.259 7368762.843 5264172.703 6161700.133 11627875.34 2939061.151 4325568.706 5993170.474 5239445.189 5939123.563 4537947.224 3563552.793 7845314.766 4816977.194 3081411.527 3053142.088 3816094.887 5853725.318 6125853.835 4008815.975 4059108.614 3486341.862 5169825.924 3973211.976 8491866.962 5605106.095 4791977.095 4435057.424 4247685.062 4525706.467 4772883.681 3946005.955 5651602.06 7731811.979 3239458.771 3365193.902 1709807.315 1999289.076 2162937.104 1985243.801 1658164.517 1961031.747 3288103.327 3015728.183 3871230.674 7734482.405 5934175.756 6635534.321 5673746.117 8330690.104 7818113.732 2802074.468 6223510.475 5238464.729 6518495.513 3485177.325 5656882.758 4134158.589 5761763.33 4812982.342 6166365.484 5477800.292 2823608.468 2855176.447 6423279.351 5843976.168 7070516.772 7300207.947 4976010.942 5454696.528 10149835.04 2883594.886 4895841.161 8616390.589 5507635.829 5869697.226 3787115.766 3600190.038 3176242.1 4086739.464 3371605.624 3521110.056 3210689.881 3327617.457 2327184.125 1849556.913 2199688.655 2139003.122 2089839.855 2280678.259 3085996.248 3178716.521 2503314.04 5217117.74 6299434.551 4153124.503 5776085.138 4252805.857 4580214.671 4025822.42 5370821.679 4238861.102 4692318.069 4789734.637 3502262.655 4514305.661 6759730.673 5609807.624 5487162.104 2833766.719 2905393.009 4007797.233 6870634.676 8043249.602 6606124.118 4307141.632 8344353.554 3418119.275 7205771.965 3789559.749 3438466.705 8464878.418 9432284.417 6972318.657 6631517.456 5584986.911 3364841.101 3805082.531 3370419.315 2372393.519 2138452.897 1671231.922 3524836.502 C02890;C09341;C09446;C09521;C09662;C09671;C16820;C17526;C17790;C20770 Tetrahydropalmatine;(S)-Tetrahydropalmatine;(-)-Argemonine;Argemonine;Glaucine;Orizabin;Diacetoxyscirpenol;Xylopinine;Norcoralydine;k-Strophanthin-beta;Boivinide A;Corotoxigenin-3-O-beta-D-glucopyranosyl-(1-4)-beta-D-digitalopyranoside;Dehydrocorydaline;N-Methylpavine 2M+Na;2M+Na;2M+Na;2M+H;2M+H;2M+Na;M+Na;M+Na;2M+H;2M+Na Multiple NA;NA;NA;NA;InChIKey=AUGQEEXBDZWUJY-UHFFFAOYNA-N;NA;NA;NA;NA;NA 733.3431 65.6 4;4;4;4;4;4;4;4;4;4 733.5173_26.1 0 0 0 0 0 0 9775255.181 8989414.232 9528326.513 8591270.092 7969587.972 10743373.56 19464794.02 11675565.89 16657321.58 10202830.59 9159034.233 12867446.86 15117756.05 10008875.58 9004652.562 10088870.65 553939.5641 16233478.15 0 0 8538769.786 25354488.78 5616633.348 0 20398035.43 9724377.65 0 8429661.603 12401474.61 9015348.263 10689602.13 7348325.262 7261034.518 14946487.87 11336020.26 8419522.845 7968761.671 15107728.5 0 0 0 0 0 0 0 0 0 0 17412241.51 8455851.718 0 7652677.923 13764577.23 10327588.25 12646115.83 7957065.494 11047584.09 4006446.297 7206639.451 15724689.97 12383260.26 9482981.084 11796821.14 5843228.137 29645426 13614842.96 0 0 7668611.375 12238316.2 14747657.89 7654546.989 9797009.884 9177921.099 15514860.94 10509796.99 18651233.81 11712146.58 12954003.29 13059047.06 11861837.17 6572948.079 7783214.86 8071027.192 8427426.148 13197952.91 0 0 0 0 0 0 0 0 0 0 9162880.817 12707810.48 6024909.787 5485799.135 14257937.58 19819036.15 26051030.2 17524408.22 8791052.806 6407411.458 13344677.25 11326317.59 19866874.64 10465924.44 10922578.41 17160451.32 12471599.73 10719923.52 0 0 10154185.41 9792109.177 11747977.53 8733313.162 9402136.333 10112617.99 12949060.03 10854814.71 9777867.317 8558333.786 16624655.33 18288654.53 8556677.493 18635836.62 8076192.062 8651890.846 10383102.93 15004348.24 0 0 0 0 0 0 0 0 0 0 12130080.34 7761716.502 7200516.355 6793963.707 10577546.46 6643268.688 0 0 12982277.79 7797201.961 13641501.42 8375401.839 0 8288528.245 17271825.43 10725873.63 14243370.5 0 0 15515192.22 8772082.951 21009974.13 11129638.95 13022769.07 12839209.75 14632114.43 9388033.294 25904725.46 17773358.11 14566513.06 12713655.09 19405647.48 10418278.16 8250277.871 4704802.592 0 0 0 0 0 0 - - - - - 733.5173 26.1 4 733.5468_27.2 0 2501436.379 1308568.979 3334861.394 962525.6798 0 1440543.787 1889786.547 8401668.272 2547142.024 1756635.46 2469003.066 4208643.421 2365863.98 2057088.866 1841814.345 1794374.906 1801459.208 3256345.301 1716991.716 1630901.058 1839030.775 862021.2856 4908317.959 771040.2551 763632.6944 1993138.388 5105816.909 1554154.134 0 2762228.791 1568548.745 1991444.345 2099659.558 2739812.104 0 1924928.428 1882609.367 1614752.153 2433729.181 2219564.313 1821675.34 1803900.394 1646272.193 0 0 4060248.076 0 0 1744742.598 3241381.259 5504994.491 0 0 2886221.029 1508759.546 697088.4793 4586001.54 2394242.297 2102387.8 1781920.639 2109457.779 3020839.033 990738.32 1550230.488 3416837.1 3836462.415 2397097.354 4561208.753 1460236.366 7380720.371 2717394.738 0 0 1950178.601 2748669.577 0 2129354.887 1544593.813 1869052.897 2318489.216 2044159.901 3057715.479 2138290.555 2677050.966 2089606.056 5516499.299 1632072.02 1231720.403 1181312.142 1317996.35 2234269.158 0 0 966909.7331 0 1876606.627 1428674.255 0 0 0 0 2333062.919 3941975.894 2032259.874 696111.5747 3766530.729 6692182.191 8661503.307 1737388.963 2402919.674 738983.1008 1594279.087 2204303.428 0 2298224.152 1827809.584 2068221.41 2378182.003 2492655.694 0 0 4799488.357 2522105.649 3567409.508 1609648.704 1083259.926 1815923.925 2129612.081 2409117.816 1655182.343 2044286.409 4654417.519 4373314.516 1113307.696 1809055.713 1912810.716 1879455.386 2542442.66 3182046.932 0 0 0 0 0 0 0 0 0 0 1997015.651 1364547.1 5297395.21 929096.9923 2396506.17 882253.7341 0 0 2870421.349 1235900.399 0 1150875.621 730558.1688 1805325.694 3463977.51 2645768.227 3740837.775 0 0 2849247.038 1423856.983 5087277.961 1946813.752 4990588.227 3104732.753 3873961.591 2084891.679 7215365.696 0 3763089.976 2361138.357 3015708.93 3502313.141 1204981.81 664145.9031 0 0 343959.6023 0 1821590.411 2891143.872 C06847 Bepridil 2M+H Unique InChIKey=UIEATEWHFDRYRU-UHFFFAOYSA-N 733.5468 27.2 4 733.5541_33.2 27941872.79 25671855.15 23870628.17 24358404.5 4813731.696 4478311.553 7167192.154 5640714.803 16138896.26 6234376.736 6272227.187 12843923.08 10236951.54 6634853.999 7777954.491 6929171.439 8533902.179 6977362.289 8055949.211 6594579.502 6470175.241 8789006.081 3369652.541 23667849.37 4493712.185 4394072.45 9416077.314 9575205.953 8127843.377 0 9573093.207 7677107.509 9598002.638 12705769.58 4834592.966 0 8162688.906 8847478.012 7242263.669 10857057.54 7579453.838 6874851.603 5743859.903 7578723.407 4078022.05 3864312.169 24423511.89 23798701.83 28963909.37 31242099.06 31529276.23 27062525.18 3892496.311 3119532.622 9791213.704 4884894.053 5605081.968 8633009.035 3169744.279 10967728.07 7481440.936 9646489.082 15944831.5 7641362.077 5798127.941 8970062.498 8618490.775 10492067.28 9492482.737 7755411.296 8842221.822 11541490.98 3856859.773 3788013.114 10799112.96 7931147.067 18206060.31 11188028.95 6206527.585 10798758.65 9503920.886 12739341.4 5779012.143 10309589.15 7210229.255 11096703.24 7557112.54 10039917.91 5964571.933 7863984.934 6222992.623 12603136.11 3353928.211 3929657.238 25603003.77 26416210.05 26742084.13 26940408.93 26415829.08 24290148.6 0 0 5898572.626 16486119 13963445.48 2299744.822 13139566.34 10874883.29 9525187.233 21393588.19 11984376.98 6108194.175 7084601.607 4500798.136 0 11348229.31 9646823.687 8907035.41 11996496.84 9144217.378 2119074.175 1378761.086 8033907.217 14195792.23 18718441.39 6262336.774 5852254.214 13635384.84 17698154.49 11460300.72 7145340.797 10111468.23 12352592.81 10261640.36 8711454.611 5465023.69 6775465.893 10621519.36 6638703.394 5615076.908 1462610.871 2278548.122 20601799.27 20459158.23 28370770.7 21046843.35 16591061.35 17960874.92 3588373.956 3513403.412 6759895.422 7199566.683 29956835.45 6773813.233 7527667.846 6890936.952 0 0 16421734.06 8629496.802 0 6584867.782 1412509.552 4439385.188 7701552.408 9464160.013 6498683.71 3389652.18 4078006.751 7654370.191 8080886.195 9809118.903 11517464.06 13047842.33 17765261.18 10418652.56 6916976.069 12438012.54 0 9289330.239 10079743.3 9341522.781 8065760.13 6080563.815 6372250.255 3425037.464 3719919.844 19062933.5 21216903.28 23211453.45 36069814.88 - - - - - 733.5541 33.2 4 733.6768_23.7 0 0 0 0 0 0 106545.1159 331636.4115 325707.8424 412458.9571 217024.1751 159207.3304 85824.28716 574719.1124 0 277723.9048 118974.6901 263935.2351 0 266697.8137 244795.0333 0 0 0 0 0 133819.1862 142914.1518 0 0 0 0 0 834951.3454 121493.679 0 110892.6521 239010.5881 98295.67759 0 331914.1038 371227.4634 52197.1249 0 0 0 0 0 0 0 0 0 0 0 109292.8746 213200.4757 0 0 151335.035 215009.314 0 294006.0394 192232.7086 283284.3888 257772.1537 223291.889 128214.2744 0 103317.3616 482879.2148 167169.6683 205906.7323 0 0 340451.7689 0 248498.843 96997.85206 429079.2886 93713.85866 257567.7867 0 217761.9215 342554.94 139247.5529 231420.5541 185668.5299 388939.2643 0 127906.6132 134460.7958 351992.9502 0 0 0 0 0 0 0 0 0 0 252729.2086 0 0 260958.4062 306735.341 745427.0433 683500.6391 0 287382.6042 0 458773.5929 204505.8748 418974.0066 323214.6992 0 0 0 532631.1569 0 0 0 0 247493.65 333044.0595 346028.8773 0 746182.4407 91332.34065 0 467045.084 243913.7872 0 198970.2168 786717.9327 0 0 225617.2827 979239.821 0 0 0 0 0 1478994.936 0 0 0 0 76406.36622 67088.92656 758474.2824 243304.4227 125735.3476 113285.1754 0 0 0 135183.4843 139763.5862 141846.6051 0 285267.2876 193258.8908 455788.6185 177563.5522 0 0 124761.6836 280408.3845 333027.9052 233500.7218 206597.9738 118334.702 202907.9241 0 209553.2096 0 178677.901 144651.3111 582977.905 151482.6543 115717.6232 0 0 0 0 0 0 0 C13822 2S3R-Didecanoyl-docosane-23-diol M+2ACN+H Unique NA 733.6768 23.7 4 733.7094_24.1 1377901.304 0 0 0 0 0 0 811004.5289 719516.6317 347032.7434 777108.7669 178187.7717 1022170.56 621898.0296 1503851.815 937546.13 131068.5418 0 862582.5724 494095.9587 0 951411.9527 0 0 0 0 914402.5225 819674.8446 303974.6633 0 2663877.746 554774.083 0 797928.4652 429134.1043 0 687925.7802 674635.8166 918019.3305 1026662.457 696136.031 0 65646.62249 504476.8183 0 0 0 0 0 0 0 0 0 0 902610.7235 446264.772 0 2061405.232 1089036.643 1880584.938 2456456.805 0 786045.0426 1666699.556 0 783933.4824 311891.2404 0 60850.77029 0 940031.7817 286673.2178 0 0 512214.5739 467010.4454 960104.5641 1032435.22 389229.9662 919743.5229 832418.8998 0 696619.1201 1616289.972 690466.4334 370684.9596 1002602.007 0 0 148010.9509 600324.4166 761879.5598 0 0 0 0 0 0 0 0 0 0 254772.5642 429965.1453 292515.8699 320251.2795 585812.2539 1503821.141 1690559.851 966552.1993 524215.0765 338000.6786 1367024.989 594574.8687 826235.9321 496014.4451 293522.9125 827132.9222 997478.8177 1273742.707 0 0 806324.2522 869460.2882 424997.7772 504149.2606 1000787.895 332012.1987 645460.0644 638976.6611 310979.9847 264085.4414 1934799.567 699000.5885 326390.7689 2507302.024 221895.641 0 1153474.747 576376.5056 0 0 0 0 0 0 0 0 0 0 224560.1398 326858.1754 250727.2699 356179.6308 659138.0458 206005.2207 0 0 618283.1163 618859.0411 441289.5209 711481.9254 0 326920.8387 1259338.228 843241.8591 783847.539 0 0 616622.4027 1579573.287 1975887.306 497680.6772 988764.3472 294305.9896 993901.3598 394339.4907 1930574.079 1172516.092 665414.815 418012.3211 737907.6789 844102.9292 372746.6406 266625.0472 0 0 0 0 0 0 C08323;C15398 (15Z)-Tetracosenoic acid;Nervonic acid;(Z)-15-Tetracosenoic acid;1013-Dimethyl-11-docosyne-1013-diol 2M+H;2M+H Multiple InChIKey=GWHCXVQVJPWHRF-KTKRTIGZSA-N;NA 733.7094 24.1 4;4 733.8406_24.3 0 0 0 0 0 0 25113.90513 917759.2852 301978.0617 56797.69456 0 178223.2551 691561.2539 291982.408 356365.9662 406645.7265 287439.1557 278551.9846 967923.8057 0 400846.9829 199818.5761 0 902267.9375 0 0 333665.9001 1042337.589 0 2193341.79 634683.2347 225552.8758 0 196569.2801 403039.4985 0 762483.115 303634.4006 216908.3313 130943.312 99667.84536 228020.4097 0 0 0 0 0 0 0 0 0 0 0 2543563.932 311146.9327 248565.2201 0 162401.1504 416993.0169 322427.7532 356007.3536 212004.1807 749349.7956 207818.7631 333921.4543 688486.4923 216166.2741 231973.1212 495117.2344 192750.1488 909776.4288 515247.9642 0 0 225075.7899 317431.5381 441843.7723 419094.7963 1279216.082 207063.1295 405659.2539 631401.1717 1073985.488 506906.9322 266238.9376 276599.9288 467814.4648 139093.1314 720421.1735 344583.6253 493958.0533 264286.1746 0 0 0 0 0 0 0 0 1955386.4 0 335829.7892 280902.6052 161007.9009 157160.5958 880232.068 1306827.746 751734.2476 898246.526 379320.5763 288262.6997 376469.3348 625362.8847 577119.2801 498813.4127 314334.347 492563.5063 286429.9726 584293.782 0 0 973274.9624 741137.5076 523667.1085 504761.3569 197167.4053 0 239306.659 293081.7468 366440.598 196654.7805 377494.2102 1105366.395 0 293127.3966 140268.2997 349955.0341 231539.271 643029.3565 0 0 0 0 0 0 0 0 0 0 354375.5932 536885.0533 256987.1496 280467.9055 201334.1684 134502.3304 1966730.614 2299721.179 436294.1445 308992.0953 269815.1008 288636.314 0 0 405602.2154 550630.7824 457594.0562 0 0 842018.3597 248702.7902 1060460.897 374898.036 377025.3207 1074955.036 0 512462.3037 633849.1511 0 668585.2573 477034.3386 520153.3766 790879.1991 233968.4876 190432.511 0 0 0 0 0 0 - - - - - 733.8406 24.3 4 733.8419_78.7 0 0 4835894.112 2772793.439 0 0 367054.5368 310224.27 1878055.001 2005356.584 0 1480360.295 2700151.867 2033228.287 0 1164299.677 1335488.245 762428.6598 3303137.874 0 620330.9912 1026371.492 0 6989943.283 0 0 1731735.283 1406445.008 0 7150250.767 908415.5342 1473341.321 0 2099413.283 728211.5822 0 5371404.067 1107611.175 1561752.689 1292455.208 1900694.96 2150057.281 1377132.249 0 0 0 726270.7727 647397.3015 3059751.344 0 0 528145.0077 0 252092.4486 662827.5713 2319971.768 0 1762742.161 5022008.97 2316242.349 881455.6799 2134061.492 3772976.338 4581044.017 1338706.416 1687176.452 867685.9711 1725230.416 1043920.515 3054702.451 4971868.466 1478416.511 2064810.716 1723889.273 1808309.629 1091136.433 1336239.466 730551.7862 6315941.268 1408651.587 700363.6941 2299264.756 1138509.698 1365496.403 1016206.021 1907494.009 1837114.471 2473203.363 927706.4623 1520684.309 272299.7179 1606478.127 0 0 3434145.652 0 0 0 2236398.129 2251226.048 4869066.049 2111844.601 1044867.01 1113987.063 1412459.119 1933548.212 2838422.766 2809108.442 947866.9049 1868945.561 1582022.318 3957974.175 1448417.448 761299.7763 1167710.905 1774379.048 2121700.111 1246574.423 1347541.622 1237836.479 0 3861370.986 1743267.023 2277643.505 1515045.612 2558018.045 1866171.282 0 1539272.382 1924613.878 1586355.733 1728721.287 1007937.683 1156538.542 0 632424.8235 1295884.639 1172109.645 3580049.223 1968187.415 0 11674190.34 0 0 0 0 355327.8423 3280249.329 0 0 0 0 2268386.976 0 0 3259206.331 836888.5597 4492414.017 4533158.049 2826811.718 2524122.37 1716461.059 0 0 2200975.057 2065150.37 1064041.923 0 0 0 1948238.194 2257790.24 1772751.184 1014709.01 806680.7521 0 0 3001906.743 0 927187.4696 1921069.08 2960311.801 0 1836834.437 2920237.679 0 0 6243773.652 2093018.579 0 1521433.931 - - - - - 733.8419 78.7 4 733.8909_65.5 0 0 0 0 1760377.779 2331575.487 973104.0779 1138922.315 822080.4418 669070.2682 0 679510.6934 4262859.426 770416.7221 3988299.417 767493.0964 727432.0082 4026013.885 0 0 770981.6982 1338037.658 913200.2202 1139747.175 1479749.631 2029729.935 825269.8997 596003.287 844888.08 0 855664.662 719600.5988 1707660.777 2445263.906 2719319.613 2448953.567 0 881906.8367 637848.5311 2410941.013 837341.6702 2467130.887 838601.1677 736969.3176 1259412.126 1654520.373 294572.0158 414308.0847 196594.0039 264918.1852 1791651.318 1817589.205 2607794.822 5972479.084 6108909.537 864509.4882 0 885109.6175 0 2867486.435 1013189.745 1553441.86 1826216.843 1504666.611 1038603.141 1388983.699 567535.828 1117495.919 216333.1051 776143.2894 0 930535.1261 1460045.757 1671940.247 603023.6921 1222584.35 894527.6572 588894.1893 0 669453.2861 0 1143439.507 972585.2399 900323.9378 1361471.523 727886.0164 2274713.519 1044563.936 1113460.43 1269956.748 1178090.14 1193764.611 2178538.589 2263542.831 1396894.233 1926210.623 0 608575.0981 875097.2605 796801.0711 1142980.795 1210758.012 892956.5106 921511.6435 4657780.466 1106651.883 981483.9362 2727145.952 4076429.972 854023.1114 3634499.063 799096.9533 1086333.278 1190067.247 894782.529 953712.1731 1053192.705 903713.1026 884754.7633 0 3968775.202 0 948629.9924 1008380.791 926421.8148 3485884.724 847456.5597 0 936246.2679 864408.6501 1059873.245 5151370.463 1127833.063 1285812.9 1115481.907 834197.2949 917369.5066 1005183.757 2665946.038 1274099.506 0 1362122.444 1165631.011 685770.3011 872513.3259 0 0 0 4560400.769 1178016.443 1059506.27 739837.4451 820086.1174 824562.6796 1146626.742 944312.5091 0 0 861350.7272 0 1180572.216 1073095.731 1619618.319 5353691.736 874052.0644 1026688.809 925657.1964 5638738.676 1691326.933 1089217.203 1315960.236 1149178.25 936417.639 852658.9678 1099112.522 1094762.834 0 980442.27 1354061.354 943983.8227 1023782.722 4439129.051 920974.8624 1020191.237 1151164.685 1029818.336 1278607.573 0 0 1867073.467 1140712.519 - - - - - 733.8909 65.5 4 733.9101_24.1 0 0 0 0 0 0 0 363531.1007 0 0 0 136416.1393 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157268.0869 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268259.5345 628037.0944 0 0 0 0 0 0 0 0 0 790930.2507 0 0 0 0 422927.1435 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1284950.564 0 0 0 0 0 0 0 0 0 0 0 0 150521.3328 0 0 0 0 0 0 188678.3542 382112.1097 0 199078.3246 0 197554.9164 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313287.4237 0 0 0 0 0 0 0 0 0 0 0 0 289594.4786 0 0 0 0 0 0 394638.7647 0 0 0 0 0 1269931.426 0 0 228836.5084 0 317065.8909 0 0 0 0 0 0 0 0 - - - - - 733.9101 24.1 4 733.9936_51.7 0 9849929.713 6078556.515 20488451.47 5634146.689 4855480.879 13187730.3 9785422.189 8345794.745 5433068.473 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9789024.297 10993479.34 15213150.8 9906111.235 8717243.745 14412157.01 23767038.72 0 13150795.75 10680033.43 14892800.04 8692495.574 9456713.515 7954188.081 9202793.323 7976791.875 0 13280914.75 17684145.18 10997296.92 13144841.97 9981063.772 9927810.894 0 0 0 0 3059951.849 0 13509631.97 11526396.44 16010082.45 10944586.49 7452549.664 17122625.3 12165610.27 10359438.89 8909292.359 12456336.48 17388366.76 21282158.19 16177355.08 25968680.91 17431080.78 11569356.1 11936562.3 11695005.14 11914956.37 16276141.29 6809818.234 6647526.953 9698712.375 6842440.172 13716750.08 15209543.76 7718945.384 10836324.98 11453443.63 3619956.266 0 8908970.775 15259618.93 8638349.774 11653232.01 9197285.606 11924311.53 12003886.55 8166901.873 4091977.272 9954668.214 4337117.881 0 0 0 0 0 0 9640502.64 2021130.916 11444884.71 0 10522218.7 8152687.682 12209816.35 15307108.51 0 0 0 0 10317340.82 7028319.976 12457027.25 0 5873246.612 23481304.82 17338218.23 14069758.5 4076050.994 3692901.922 14259459.22 13063610.92 0 10327771.18 14618352.18 7353561.513 9095600.094 0 8143951.235 17266560.96 14328205.32 12445936.18 0 10355656.4 11301106.01 12399680.31 20248155.66 5973405.831 13215296.59 3669349.586 0 0 0 0 0 0 5443769.658 15281543.08 15055417.5 9346351.556 20208850.42 11605637.92 3532971.924 17803506.59 9969350.325 0 9399219.14 18205208.5 17061882.06 9919587.046 9854361.245 0 0 19068414.14 10378967.27 12318321.82 11494939.96 14046154.58 5967787.98 0 15776556.75 6102860.733 13667274.45 11446871.31 5926069.351 8611376.121 5949272.418 19149793.46 9653750.074 9730519.083 15159767.75 8609461.733 8232993.74 12032432.9 5545539.085 0 0 0 9651214.708 - - - - - 736.8851 61.7 4 736.9228_65.8 0 0 0 3094143.214 0 0 1732089.042 0 0 0 1076392.069 2157817.371 0 11442249.14 0 0 0 3179488.733 0 0 0 649496.0221 0 0 0 0 0 712069.6175 0 0 0 0 0 0 0 0 0 0 1516664.179 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3615642.172 0 0 2284037.279 0 0 0 4237400.965 2123580.872 2847108.012 0 2621498.109 0 0 0 0 3679338.824 0 0 0 0 0 0 0 0 2765236.341 0 0 0 564145.2778 0 0 0 0 0 2290310.807 5910147.854 0 1203203.79 0 0 2579099.992 0 0 0 0 0 1479914.386 0 1951670.63 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3024312.946 2025862.129 0 0 0 0 2218264.501 0 0 0 1872668.364 0 0 0 0 0 5155588.657 0 0 0 0 0 0 0 0 0 0 0 1512095.805 0 0 0 0 0 0 0 0 0 719848.4731 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7014560.688 0 0 0 0 235644.9614 0 0 0 0 0 2795713.058 403996.7092 2194447.768 0 0 0 0 - - - - - 736.9228 65.8 4 736.9524_52.5 0 0 0 860637.1427 0 0 1111259.422 1262643.524 2820265.826 0 3973192.637 964378.7389 1907162.279 8767451.689 2403033.336 13918876.1 2124683.514 4439255.723 2401584.452 5133403.787 9739247.27 1224889.793 1944302.612 6897116.523 0 0 3129516.15 2682661.971 0 0 7005068.932 4672798.633 1092802.415 8380381.469 3281234.592 1480773.319 6019216.947 10683195.31 1508430.342 12417326.64 1015713.13 0 0 5379013.879 0 0 11270734.13 0 4195292.651 9542911.914 5694086.112 6401125.256 1083550.382 1161558.823 4049986.413 5568991.523 3329298.479 2217480.581 4689951.706 3213624.5 3891762.375 8441765.767 16119143.43 1744616.273 1893555.996 2660322.058 8528835.12 8493982.157 1812637.471 1702786.693 2914442.342 8621774.911 940330.0674 1393412.958 1675899.948 1314064.536 1659362.092 1289428.717 1560224.668 8653122.774 1582473.048 10543598.42 7511975.654 3304157.351 3370270.636 2076482.591 11725796.57 1576018.859 1758089.115 2017698.037 2849007.716 2513038.894 1428037.102 1570547.556 4258881.441 9743223.604 2485369.915 3103604.58 3647001.441 5685856.133 2352477.326 1483323.313 1983591.701 2015060.645 13517270.94 2507440.034 12292440.13 3482107.583 11727779.83 0 2965802.717 1964711.554 2692418.658 2243601.892 2812788.156 0 2722752.317 12773190.05 10111477.8 2212125.717 1468219.365 1572966.97 9001700.772 2894386.989 2539820.665 3954319.261 2583209.599 2156873.79 0 2797054.818 1821226.605 2152061.273 10387274.36 3537021.49 0 2050353.855 2326683.812 2036059.224 0 2234601.711 0 0 4649957.805 5508068.636 10187686.34 10344532.75 12638616.93 9929444 1884419.353 784020.4042 1507717.313 959241.0237 1158745.113 1217744.994 2478250.21 3072667.072 5337275.493 10146219.09 2350459.349 20412495.35 3621834.995 273082.8998 5143835.507 8484389.593 3104807.771 6058647.095 6029379.426 473436.6372 400623.6442 2340400.864 11427847.78 3635534.13 3082345.345 2968830.413 2632376.706 0 3437167.222 3113409.306 4723870.783 2841804.005 3197557.847 2966484.671 10922542.08 0 1600460.769 1895033.046 2668963.954 2714867.973 1371805.866 1812704.686 0 - - - - - 736.9524 52.5 4 737.0061_29.1 0 0 0 0 0 0 0 0 1002230.111 881164.3734 0 0 0 0 0 0 5090222.425 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201668.6725 0 0 7739662.126 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1023236.045 987769.683 0 0 0 0 0 0 0 0 0 0 0 0 0 0 875629.7003 0 0 0 996878.6983 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2438465.209 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3697144.098 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 663062.504 0 0 3299453.863 451048.3201 0 0 0 0 750144.0668 4970026.948 0 0 0 0 0 0 0 0 0 0 - - - - - 737.0061 29.1 4 737.0544_60.9 0 0 0 0 0 0 0 0 0 0 0 1171746.28 0 0 0 0 0 0 0 0 1386942.081 0 0 0 0 0 0 878654.3651 0 0 0 0 0 0 0 0 1015180.352 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 579551.6425 332980.0834 0 0 1458155.808 0 0 0 0 0 0 766615.709 576494.4829 920058.1933 463880.7577 0 6581800.123 0 0 0 800261.019 0 572921.7957 883631.2143 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1565136.814 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 721159.8173 0 0 0 0 644991.309 0 0 0 1256872.833 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 744919.7404 0 0 0 0 0 0 0 0 0 677045.0475 0 0 180670.5592 0 0 0 0 C01103;C05071;C18729 Orotidine 5-phosphate;Orotidylic acid;Chlorsulfuron;Fentin hydroxide;Fentin 2M+H;2M+Na;2M+H Multiple InChIKey=KYOBSHFOBAOFBF-XVFCMESISA-N;NA;InChIKey=BFWMWWXRWVJXSE-UHFFFAOYSA-M 737.0544 60.9 4;4;4 737.0973_26.6 0 0 0 0 1121991.832 957366.8903 641124.4967 792995.1564 764505.1647 1068585.198 1674530.67 1853473.551 0 2234235.683 1590167.603 1191670.392 1687719.301 901353.3826 2601548.964 1527805.197 0 3696112.273 791734.1805 1998261.398 967165.6509 885311.6811 993342.2951 0 796332.438 0 1354004.386 971567.9643 722570.9963 1556759.338 703193.5715 0 3063321.494 279271.3544 724182.9575 0 2024004.472 681106.8209 712058.5788 613696.2258 772179.51 765479.2365 0 0 0 0 0 0 966257.2685 1045690.752 0 1376551.202 681421.9481 921217.1371 877496.7547 2209011.351 1011701.686 952176.7859 613534.9028 3055243.092 1259945.222 1742715.583 1701805.665 971813.5465 1278550.147 1183780.797 1923327.231 1029899.739 966621.3272 1133940.089 1037006.499 1200162.291 1052042.96 958722.6601 970126.2907 377361.9117 3038197.269 1052027.731 1060072.079 669644.4893 1157435.528 1731514.526 1248295.916 1045522.659 1045817.181 1069025.855 1275898.869 1089138.162 1045410.884 1039931.612 0 0 0 0 0 0 1009947.098 1100768.706 1048948.898 2273450.209 706603.635 960404.1223 998019.2874 2231611.881 911654.6225 4678207.717 828477.6136 956562.7998 1247199.645 1296982.818 1492406.663 367410.2733 1311213.588 627751.0935 864304.1343 1294247.594 1282851.518 1484729.06 1681272.756 1306250.123 1034718.586 1687891.015 1270129.315 1228301.071 2189967.453 1264055.625 1367234.556 2254771.205 1178724.633 1353294.405 1461656.83 1255394.772 1127007.964 1180612.748 976660.5258 1124787.056 1058341.344 995076.8711 0 0 0 0 0 0 1126379.765 1177629.845 886482.5224 1274452.65 830843.9431 1079721.968 1219975.947 1207474.218 1770679.06 0 801386.3944 4418927.544 1025789.902 916546.3769 1995863.225 1203929.726 920554.2181 909061.0369 1334703.695 1262860.801 1131088.095 1304297.304 1266406.975 1084703.318 1228282.309 1108279.728 766548.3371 1277715.153 1033766.061 1835594.706 1199766.454 1099725.294 440934.7857 978222.226 1133954.803 1103971.397 1010173.673 1050242.555 1261541.672 0 0 0 0 C15300 Spirobenzofuran-2(3H)1-2cyclohexene-7-chloro-46-dimethoxy-6-methyl-2-(methylthio)-34-dione 2M+H Unique NA 737.0973 26.6 4 737.2621_23.7 0 0 0 0 0 0 0 0 0 0 1140081.993 0 0 698634.5629 217263.1079 0 0 316865.09 0 0 0 0 0 180231.0221 0 0 2295863.078 0 0 703244.7745 0 0 0 214802.7325 0 133747.9914 0 0 0 0 0 0 0 0 0 0 0 4940401.596 66871.66249 0 0 0 0 0 0 473115.0969 0 0 0 126965.9442 0 0 558159.4415 0 0 0 541739.4237 1307997.768 0 0 0 0 0 0 0 286663.043 2519240.398 0 0 0 807020.2673 0 538390.0113 3287249.844 0 0 0 0 0 2165822.454 0 1730229.741 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1500061.687 0 810877.1941 0 872547.0127 696329.0145 320355.975 0 656130.4235 288374.7636 0 0 4578712.965 0 0 0 580365.1055 0 0 1088644.429 0 478372.3329 233315.8023 305780.4808 0 657531.9401 0 730286.5929 1392992.897 0 0 0 752939.1915 229299.5736 0 0 0 0 0 0 0 0 0 0 0 0 0 526459.3486 0 57628.93699 0 0 355318.9652 0 0 831844.6779 0 4007573.236 0 512201.763 1663670.431 0 0 633562.3443 421261.5322 0 0 0 683524.7672 634168.6125 0 1365656.292 0 0 0 779924.7024 408560.8851 0 0 0 0 0 0 0 0 C07290;C10443;C10551;C11580;C14917;C18607 7-O-Methylluteone;Curcumin;Kacha haldi;Morelensin;(-)-Morelensin;5-Demethoxydeoxypodophyllotoxin;8-(11-DMA)kaempferide;8-(11-Dimethylallyl)kaempferide;9-Thiocyanato-androst-4-ene-31117-trione;Cyhalofop-butyl 2M+H;2M+H;2M+H;2M+H;2M+Na;2M+Na Multiple NA;InChIKey=VFLDPWHFBUODDF-FCXRPNKRSA-N;NA;NA;NA;NA 737.2621 23.7 4;4;4;4;4;4 737.3579_65.5 5691690.227 7940409.646 4261524.822 4083090.929 5731933.348 5481139.243 6237489.318 5121980.794 5394908.687 5069597.279 4984020.168 5785691.501 4867928.109 4939223.589 5474255.962 4942976.577 5308640.654 8355702.436 5532659.825 6070642.313 5121253.595 5538979.989 5935184.48 5881667.525 5199653.614 5554513.016 5501705.722 6799638.002 5160430.542 5581422.243 5275804.291 7726948.186 5071310.411 5707260.251 5476717.914 5562236.647 5047544.691 5361778.514 5861853.709 5735056.914 5647397.426 5649801.001 4628880.41 5542282.773 5441513.292 5110387.179 3958345.28 3855326.697 6415140.998 3568123.176 3122173.456 6598994.287 6446347.468 6868326.92 6779632.82 6575347.558 5966147.463 6585226.701 6696179.601 5711329.246 7906718.843 6583785.72 7067431.824 4709148.268 6996155.396 6760662.834 5778837.903 6115913.068 5042200.119 5924936.611 6411824.454 5214973.221 5584952.585 5364484.03 5574202.204 5433974.27 5534066.576 5389785.066 5703732.061 6492857.484 5569639.783 5879488.37 5637284.058 5115715.541 5780665.562 4151028.455 5669852.762 5100205.477 6085773.52 5157867.496 5457602.318 4998268.327 4901476.79 4470496.158 2603588.893 2637690.485 3109017.455 3558563.214 3405784.002 2920544.511 5977706.145 6235770.371 6304232.049 7058902.301 5465471.786 6931191.219 6390616.941 5945495.281 5412913.564 4223684.216 6150070.231 6371068.752 6294436.775 5878205.717 9243911.086 5804154.661 6140423.872 6216512.59 5117967.05 6392362.011 5617819.972 6279143.831 6202884.799 6270691.421 5556430.281 4874626.306 6691916.628 5623488.829 4785646.081 5004144.034 5269157.533 5865289.754 4698867.282 5515815.481 4631903.062 5893240.568 4943698.497 6037594.448 5501093.747 5340749.07 5461138.807 5559639.183 2842924.709 2586964.961 3045064.16 3298482.414 4221612.317 3822623.686 5530614.791 5574175.588 5624385.104 6648259.943 6001499.986 5911842.389 5090090.4 6155137.836 6860989.053 6347378.297 6343119.006 5211420.202 5378093.454 4611322.057 5144916.637 6005903.805 5931118.31 6199640.32 5274473.507 6209572.25 5539518.645 5081835.9 8789175.208 7256269.076 7286846.058 5551780.637 5434276.131 5073557.654 6011371.731 6254830.131 5131957.184 5141594.939 5773994.99 5351471.967 6833716.164 6028697.541 4466573.322 5508754.145 5488834.192 3541314.388 3388145.743 3610899.315 4509959.293 C03309;C06544;C08664;C08674;C08706;C09045;C09227;C11677;C11678;C17593;C17594;C17595;C17596;C17597;C17598 Strictosidine aglycone;Veratridine;Bikhaconitine;Delavaine A;Septentrionine;Baloxine;Mitraphylline;Horhammericine;Dialdehyde;Uncarine A;Uncarine B;Formosamine;Uncarine C;Uncarine D;Speciophylline;Uncarine E;Uncarine F 2M+H;M+ACN+Na;M+ACN+Na;M+Na;M+Na;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 737.3579 65.5 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 737.503_27.2 0 0 0 0 0 0 180649.529 474890.2402 741219.3789 477615.5062 539690.9202 701891.0542 1041337.495 612625.7911 1665287.182 1367608.883 1743585.57 1197307.364 929567.5838 1836015.774 489499.9382 692987.9319 0 4825389.317 0 0 596845.8929 1555747.452 609208.0067 1943290.517 5078733.035 709607.9737 0 511916.9713 2377227.514 2087734.815 993103.2476 467969.0568 445299.5806 716219.1041 670377.6659 330002.2663 320094.5722 587863.5571 0 0 0 0 0 0 0 0 0 0 1116428.701 687254.2547 0 923089.9646 1206028.964 1455446.707 690107.5542 775203.8989 1244979.219 1004472.756 856967.4682 1433989.24 1009579.767 962500.033 1169798.659 694796.0216 1767885.051 1202531.107 0 0 729507.8891 1277498.307 1170954.618 791194.2123 971197.175 1048748.833 1197472.764 681993.2586 1198274.032 1050858.682 815945.5201 770115.5763 836899.9557 795786.1227 954138.5046 1167776.802 768071.9154 1173609.937 0 0 0 0 1252984.304 0 0 0 0 0 1158007.65 1985298.077 550629.6615 0 1454446.694 3842107.032 3400930.863 1980046.548 1501717.44 0 749126.2901 844376.5985 1772717.061 1134046.384 946447.3769 1996809.075 746150.1908 1524055.061 0 0 1988674.559 1514396.996 1316470.68 729731.5968 931289.8716 1052693.074 2332760.289 1061856.481 1051022.874 681379.0034 2611551.076 2266332.868 615540.5172 612754.1341 153147.5652 769105.8445 1234302.638 1380891.532 0 0 0 0 0 578529.8418 0 0 0 0 903623.2682 840702.3088 658902.189 699514.8101 933512.3516 647747.4075 1083191.452 1428272.093 1123509.775 758766.4228 931322.4584 819837.0959 0 2699577.773 8873228.655 1033264.744 1041442.454 0 0 942277.8432 837717.6864 1232337.264 816671.8532 880964.7103 1074671.074 1149997.686 919668.267 1477469.178 978503.3305 983892.5496 813703.558 1150052.995 982036.3447 882739.483 685624.8051 0 0 493206.0501 3005246.459 0 0 - - - - - 737.503 27.2 4 737.5997_25.7 0 0 0 0 368245.9849 414178.3995 422093.3625 3823597.713 0 5852521.691 0 0 0 0 0 0 0 1264180.783 0 0 0 942074.1105 562686.6249 0 336557.5087 364492.7814 0 0 663355.2221 0 4562012.993 555907.8799 0 4224322.084 0 0 2173088.398 0 323149.7652 1917348.306 1659819.605 0 655727.6928 0 308593.877 384129.4485 0 0 0 0 0 0 344399.2622 349941.1865 0 0 168456.8126 580616.2249 0 844270.8927 0 0 1767690.709 4090246.543 3360374.108 0 625706.9049 0 653526.6652 0 393922.6319 3551177.654 381928.5836 380195.4454 0 1349319.714 3058726.522 0 0 0 383765.4878 1431680.545 418291.1496 0 0 888743.0617 1345741.501 762016.7689 504476.6178 678738.8744 1638158.974 0 290960.8893 400335.5373 0 0 0 0 0 0 346176.8317 301925.1175 1565092.444 69444.75641 0 941364.7423 3618404.692 0 1948199.7 0 0 381489.9519 1474302.36 330296.9054 0 2923215.84 429999.2296 5362837.781 1058182.146 2328309.911 434314.9354 577884.2134 334268.6988 1556798.851 0 0 744343.763 0 0 1261659.883 497237.4054 600675.3302 5900322.521 5460875.555 942976.4201 768727.9455 501814.3397 2755250.849 391291.2917 1624285.243 364581.0884 350590.0452 0 0 0 0 0 0 360660.1861 333135.9892 3694908.661 1232069.589 398527.4956 1706467.764 812413.8386 547011.7869 0 0 0 925580.0988 401270.0423 345189.6427 709253.9853 0 4763819.381 1434981.021 505966.7278 522730.7715 417870.8559 1368279.715 1115892.535 1015549.509 738285.9075 406914.4074 0 0 0 4570265.161 0 171320.8439 0 1831602.686 714935.3741 685698.5409 784533.8419 476858.1968 421929.024 0 0 0 0 C05811 2-Octaprenyl-6-hydroxyphenol;3-Octaprenylcatechol M+2ACN+H Unique NA 737.5997 25.7 4 737.8379_106.3 0 0 0 0 0 0 0 95726.96874 0 0 0 0 0 0 154244.15 0 0 463280.8299 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280119.1744 291822.8066 80563.42318 401376.4368 146206.5394 0 0 0 773059.2766 177346.6297 0 0 0 334376.0763 399348.9167 0 50766.96626 0 110761.7888 0 114616.5168 241718.7899 0 0 45564.7527 357834.7029 133993.9084 0 60420.479 0 0 0 0 0 0 64130.10899 0 0 47321.59443 0 0 0 0 0 0 0 0 0 0 76648.36459 0 95433.7562 0 0 57157.95289 0 0 0 0 0 0 0 0 65012.79626 0 0 66663.13444 0 93026.12355 127081.2942 0 54568.22654 0 0 56140.65489 0 0 0 0 0 0 0 0 54890.17477 0 0 0 62305.74903 0 0 0 0 0 0 0 0 193462.3158 203080.3593 0 287689.6489 80115.25252 116275.271 0 0 0 0 0 0 0 0 0 0 0 0 0 165586.6562 209529.5097 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 737.8379 106.3 4 737.8552_70.7 10883493.76 9564828.973 9033952.32 8539111.162 10087462.8 9517653.147 12676053.86 9442639.709 8977543.741 8302398.174 8897692.474 9619429.804 10111572.66 10076471.53 9903223.08 8399292.283 8658118.572 11243323.15 9432293.713 11318570.13 9533120.42 10344150.91 11106393.42 10204955.17 9222749.579 9854598.165 10662753.97 24583371.1 10600884.65 10140346.9 9611149.258 10102687.28 8299480.797 10179736.8 9651749.974 10028181.79 10181003.18 9097023.867 9526443.224 11567278.54 9741361.818 9336032.677 8617088.956 9432319.009 10044298.17 9301755.242 7883130.577 8384750.115 7515069.2 7584316.444 6409144.198 6727735.752 12178402.61 12098125.16 13936674.15 11574178.79 10832875.66 13398012.18 12753854.88 9794904.927 14398807.36 10900565.77 12042977.76 14044231.88 13377407.18 13050781.52 10749282.7 10789470.82 9052695.537 11732972.78 11618653.43 11240578.94 9886780.423 10659933.53 8336667.715 9232786.745 9249744.03 10234592.08 9553190.812 10424906.03 10438991.25 10463815.81 12270112.01 9316415.56 10146206.98 6333458.394 9245876.797 9730474.343 11970914.06 9165458.115 10027857.22 8325759.338 8224082.95 8091293.449 4463113.577 4806410.783 7077667.988 6226055.297 7324912.515 6608420.599 10686049.07 12160123.66 11976141.19 12392279.82 10801653.44 10961100.85 10922542.39 9194604.357 10223840.07 7370467.917 10079214 13731656.55 13286431.71 10183377.77 10185455.1 10612967.84 10190123.24 14322091.42 9113453.266 11881909.13 12557818.25 11325865.54 12376408.08 11539799.15 9772977.68 7953380.882 13354345.84 10285353.22 7865055.357 7105276.86 9694912.845 9602477.645 7420770.944 9779020.703 12656393.96 10456244.72 9719175.429 7892793.667 8246850.705 10307544.96 11354967.24 9405384.211 5127084.087 5070056.591 5756318.894 8276774.21 7453208.184 8497421.36 10709963.06 11304844.48 8882827.91 12329901.54 9970660.025 10580118.1 9808541.047 10191447.36 11667352.32 11763205.79 12388361.03 9345411.639 8829947.972 9600762.013 10590973.32 12652374.98 10447898.97 9680029.233 9912250.867 12293119.1 10919933.27 10198122.03 9299376.195 13202484.95 14829839.01 12017646.86 8253412.616 7158373.321 10026172.39 12485232.95 9968351.243 9416211.916 11147579.68 8125028.284 12382132.78 10897186.03 8243787.049 9536161.764 10222817.71 5811919.589 5201615.717 7905282.913 6781719.254 - - - - - 737.8552 70.7 4 737.9896_52 7097339.016 0 0 13429755.57 7861406.882 2940631.226 3512316.558 2477281.629 2794762.359 1250378.572 1214510.938 1557013.85 2826303.998 2706294.116 3487047.583 1460731.538 2097213.161 3396001.295 3690134.006 3045279.327 1750405.495 1157658.679 3460875.566 2786046.086 2424097.578 2309933.154 2970246.04 4911689.242 3159817.573 1531289.302 3792443.868 3695402.173 1891812.255 1477929.869 1986762.782 7232393.455 2222075.883 1974164.35 2505151.567 1928449.613 1552833.751 1262035.113 1380609.239 1272000.441 1555930.814 4572477.64 0 0 4927223.191 2127883.932 4798406.839 12238552.74 3660148.098 3449338.862 3145110.284 3583204.793 2821599.351 3548713.906 3346789.873 3300154.648 3986680.628 2818160.24 2274026.977 2636681.113 2759476.614 3428550.696 3018909.25 2141315.347 2591808.616 1880121.326 2762495.142 1839499.75 3031682.928 3059668.591 2126546.969 962938.5007 2054664.477 3029002.094 2238007.255 2163878.327 1945448.324 2157530.822 2329431.129 922587.8472 2414933.838 1243056.843 2220949.462 1726248.532 2175292.017 1167630.478 2713138.79 2079359.921 1049935.507 2624831.299 12222073.64 9045895.45 7787114.699 10316948.84 12592252.31 5572384.517 3601834.494 3606719.381 2048038.466 3127278.96 2140776.27 2639695.311 3037038.88 1514217.055 1983669.808 2571756.399 1897712.579 3817594.305 1932100.07 2532494.512 3521701.119 1782188.587 2877575.921 2858230.864 2217115.041 3069149.77 3610257.757 3882585.578 2507211.407 2357630.399 5091925.637 1674637.542 2588002.503 1096024.952 1487971.984 1420751.723 998407.9101 2267790.601 1180336.669 3107145.445 1484775.785 2544669.204 1979541.904 2368029.648 1593844.429 1467875.189 1931307.577 1740343.431 10613231.41 3736049.453 4391221.534 7206933.866 6174220.564 8860305.502 3067138.214 3184800.147 2228960.781 3961516.862 3195137.121 3436374.013 2256079.107 2241813.008 2483397.382 2912010.849 3217260.241 2585583.783 1532043.664 2008669.806 5288130.065 1963101.477 2059842.049 2361567.201 2773619.407 3223181.248 3154051.37 1545763.676 1745294.753 2662881.942 3672929.108 2565102.914 1640841.124 2395923.712 2344089.042 3197205.437 2381057.5 2314555.532 2193283.715 2284642.922 2152923.318 1569666.567 1158930.617 2027159.714 2096277.62 2920563.142 12866510 1079945.083 4597829.687 C13746;C19693 Reactive blue 2;Reactive Blue 5 M+H-2H2O;M+H-2H2O Multiple InChIKey=DTOIFOOSMQSUBD-UHFFFAOYSA-N;NA 737.9896 52 4;4 738.0072_34.6 0 0 0 0 0 0 0 521598.1647 0 0 762178.099 3009978.306 4571456.572 0 10246885.4 0 0 887847.8284 9939939.99 925600.9553 0 980582.7379 0 0 0 6559786.393 2523841.381 0 0 9868218.438 0 474816.7539 0 2765077.979 0 2928568.335 0 687981.0048 0 0 0 0 0 583326.1604 0 0 4953929.758 0 0 0 0 0 0 0 3874457.494 0 0 0 0 3690774.731 2478144.97 0 0 0 0 0 6740214.679 0 6579822.344 0 0 7946984.777 0 0 5248782.189 0 15558764.18 4105486.627 0 0 253420.0439 5891168.197 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5077803.173 767780.6862 335414.8104 0 4279518.751 7461533.654 0 2801133.693 0 6596065.975 0 2741746.661 560193.8422 456762.7021 8869486.681 0 6132643.564 0 0 0 4808385.594 0 5000855.508 0 0 799617.6441 890374.5973 1809667.117 445278.1959 11444461.06 8398506.206 867295.1476 780321.548 7527345.57 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6588725.104 0 0 0 0 655041.0722 0 0 6224589.735 0 214286.8787 0 0 6696518.73 7141730.811 5560864.493 0 0 0 0 0 3010452.194 3429495.459 7392346.5 0 458314.2989 0 0 1188419.435 0 1962022.472 0 0 0 0 0 0 0 0 0 - - - - - 738.0072 34.6 4 738.1794_23.8 0 2225152.134 0 0 0 0 223951.5166 498822.7079 450659.0348 228665.3487 503359.8897 139123.8534 474342.1544 780311.3192 307567.565 280423.0471 249433.1813 267858.8651 553591.2628 651590.0996 211979.4195 764044.7255 0 620695.5246 0 0 287554.2577 1297117.618 1087057.578 638001.5409 320342.39 305090.0029 0 0 418694.2488 0 326197.344 214928.1419 451267.5588 376741.7559 318759.7817 478005.8367 216706.0685 299882.4416 0 0 0 0 0 0 0 0 0 0 519982.7544 189783.6814 0 111106.8252 110528.2328 436728.0306 409159.0819 223918.1373 530570.9569 0 865512.2224 439196.3588 237251.8702 254760.5292 1091973.364 158184.9345 928325.7797 371071.4231 0 0 346159.6993 701396.2354 363780.0839 262085.271 505169.33 237502.9647 299563.8144 1101855.507 511278.1447 413742.1326 699790.2287 167433.3903 589168.5068 82768.46758 566884.4448 264110.9203 289586.263 476284.2467 0 0 0 0 0 0 0 0 0 0 174449.1519 285325.6391 216348.2963 129189.2536 617137.8417 1173974.422 371257.6101 589886.765 441330.0913 120855.6105 878541.4512 497602.8821 797560.1683 597422.4384 432910.009 972991.226 279893.0756 120778.0882 0 0 434800.0236 237852.3529 157726.3626 821862.8513 170376.3215 814214.3522 1176929.731 484807.8874 488504.3891 534391.7445 550722.0091 279320.3935 288079.4992 671381.0414 800704.5513 964764.0396 832196.6052 464761.8317 0 0 0 0 0 0 0 0 0 0 222114.001 405053.583 157515.3242 171786.0754 346239.4149 0 919394.2983 811800.0504 815858.5298 312836.6132 195108.9181 170361.269 0 952645.9089 162148.5946 576312.203 1693667.134 0 0 232800.3805 414729.1513 842643.036 618794.7509 399400.0623 670608.0919 1043437.079 220282.8168 785146.0355 976795.9142 179865.2777 298208.3355 554249.5622 269908.9374 290826.9638 0 0 0 0 0 0 0 C16351;C16372 Delphinidin 3-O-beta-D-glucoside 5-O-(6-coumaroyl-beta-D-glucoside);Cyanidin 3-glucoside 5-caffeoylglucoside M+H-2H2O;M+H-2H2O Multiple NA;NA 738.1794 23.8 4;4 738.3444_24.1 0 0 0 0 0 0 0 0 0 0 0 0 475827.9136 0 2354380.222 768960.4836 521067.6284 567223.1407 468604.4229 2969120.966 0 0 0 1412113.341 0 0 0 1547140.89 0 0 410474.6674 133390.2364 0 0 1555477.169 0 480625.7173 193227.4397 0 0 644010.6753 0 222583.9781 0 0 0 0 0 0 0 0 0 0 0 726078.7929 0 0 0 649112.8372 0 32164.18789 0 806108.6513 0 0 2273334.114 0 1095521.647 664067.7583 1388843.563 989665.5673 271269.1744 0 0 0 0 0 0 0 0 1612773.354 0 0 0 470981.1271 0 3186391.657 0 689588.2538 0 0 346928.6752 0 0 0 0 0 0 0 0 0 0 407952.5362 1189752.97 64555.10062 139035.1116 1489616.771 1243410.151 553399.6453 1234497.484 720786.8135 0 51923.85239 0 358769.0351 0 238340.2056 1103861.661 902225.6332 61008.62779 0 0 556663.5794 128736.5083 389862.1234 0 0 685436.5973 396072.3057 0 414207.6163 0 390982.5276 2404423.995 0 218749.7981 0 455435.8164 613925.9637 266625.1405 0 0 0 0 0 0 0 0 0 0 315461.3365 333363.8906 515973.5456 229892.9126 332634.1269 216387.6351 0 0 668334.9125 0 422968.0994 0 0 0 0 0 396847.3253 0 0 1793852.808 365609.1004 1640835.777 348340.4159 520844.384 544365.3629 454384.1644 708607.8133 263983.6477 0 0 326464.1658 592855.8057 551109.9136 501551.85 0 0 0 0 0 0 0 C07240 Ritonavir M+NH4 Unique InChIKey=NCDNCNXCDXHOMX-XGKFQTDJSA-N 738.3444 24.1 4 738.361_65.4 3669175.804 0 933258.5666 0 1087370.936 350960.8945 1663937.971 1086370.405 517932.1478 0 3604085.534 2766108.365 728471.6542 338777.9371 266721.4145 4960523.533 2456696.84 1446062.925 2456521.486 4605044.268 3558394.146 3391946.651 669767.3717 705480.0111 1132722.518 508770.285 6902340.95 1987173.135 976893.921 0 14703796.67 885066.3113 3792328.211 528424.3671 3237989.214 0 2045345.521 3102465.137 1268195.923 699729.2597 599346.4629 1258080.669 1720428.678 1718844.657 1168348.862 993785.6402 0 1534367.332 0 0 5694080.06 0 437995.6262 0 0 0 1904267.66 2463288.121 1654578.221 7614010.815 3529399.99 3102804.501 705003.568 2079550.758 495923.0145 0 1878964.515 0 3039393.847 140843.22 7680975.657 5209103.124 619947.6196 448116.3981 0 1193827.321 0 7976335.582 924847.9192 3331886.071 3114530.138 2374709.029 2234976.184 2417350.383 5597300.095 3028320.954 2454706.616 3154758.931 8232596.733 1718340.353 3301164.179 0 4890147.232 1414963.393 0 7707839.934 0 0 0 2449414.352 3921392.096 226075.8987 1987805.267 9137978.12 2832815.853 3972825.969 22140670.24 3784005.414 4527852.47 8181143.211 1492756.316 993596.793 1838307.736 3280100.065 4337154.392 729408.7164 4418236.821 8412053.134 4778239.452 4214513.213 760355.7227 676457.6055 1963450.098 2206845.423 2007221.685 579301.4966 1142688.26 201392.8475 1355841.392 912789.6309 987982.9551 837425.677 1259970.952 3428772.687 1276961.395 3164663.682 905863.0734 1258331.242 0 0 424494.5268 780741.5199 4192274.269 0 260087.9981 1758815.15 0 1296958.166 3215632.358 1302731.057 2102132.4 1864083.521 2814024.302 1534532.421 2194853.379 1740444.78 0 0 2081443.984 1276494.703 2628393.708 2111837.362 0 0 0 1548758.017 2930851.14 1062352.424 1135573.065 2324652.039 1531389.366 1339448.596 1224000.531 1190113.389 1265682.648 2980812.179 2890280.887 1446492.2 3806586.148 1560267.265 1444024.329 1799714.864 3114565.459 1600536.568 1097610.966 1301771.185 1279491.837 0 0 0 15928207.08 C12247 Rifamycin W M+2ACN+H Unique NA 738.361 65.4 4 738.4624_55.4 0 0 6013733.216 4875871.675 0 0 0 0 1400798.884 1373747.311 0 1624657.645 0 996364.4035 0 1209841.068 1352579.997 0 768415.3698 960334.0128 0 0 0 0 0 0 0 0 2244883.632 0 1275829.553 1853223.316 0 2503323.116 0 0 0 0 1300462.924 0 1497634.945 1651969.646 0 0 0 0 0 5739221.162 10219929.59 7768462.086 4701289.619 7014936.13 0 0 1663270.538 0 0 0 3528082.928 0 0 1663349.037 1770216.208 0 1158233.789 0 1376967.15 0 1139456.466 599112.1718 0 0 0 0 0 1081496.024 0 0 1033587.652 0 0 0 0 0 2419727.958 1763498.519 1737849.487 0 0 0 915320.9579 2685647.249 0 0 8168727.511 7216504.898 0 3355983.023 4595793.712 0 0 0 1255452.642 0 1083858.881 0 1874751.654 1690596.167 2803100.699 0 2170040.02 1234453.899 1741031.169 0 0 801328.8222 0 0 0 2169745.896 772729.28 0 0 1237622.645 2384377.925 0 0 1831418.515 0 2015505.648 2085814.54 1575586.302 1979451.993 602319.7448 1146237.925 1776032.566 0 1097701.377 0 0 0 0 7757380.782 9529129.935 7732890.481 2931767.915 4281135.731 5963033.26 0 1122976.717 1692893.673 0 1405115.426 2408723.032 1193305.388 0 0 1493939.33 2183731.162 1481598.74 1394603.883 2843416.997 4933815.294 4495149.334 11948133.53 0 0 1096417.398 0 0 1397714.145 0 1682073.495 0 1050386.994 0 0 0 0 1192079.952 1222058.738 0 0 1725798.593 1567928.23 0 0 0 5519301.492 5569348.998 0 C19903 Lasonolide A M+ACN+H Unique NA 738.4624 55.4 4 738.5056_44.7 6958791.692 0 34811014.25 31989224.24 8408439.105 8029566.01 8559202.938 12754551.23 12112363.49 7692760.046 19149060 7487800.936 9482163.537 13832839.91 11009417.91 7706800.781 10222510.27 14893312.82 9873011.857 9370462.875 13380558.56 16147463.46 8072696.819 11829183.89 8798563.742 8175349.294 11211802.6 7530482.828 10085596.09 18367530.74 8643022.434 8732887.08 7083761.1 10095703.96 10376238.68 9963442.034 13731093.57 17079617.78 7957178.669 9261429.561 8921808.25 11891516.6 9218356.598 16654532.07 9898867.819 9518125.518 24638404.85 25750717.69 10949660.4 0 15591987.74 30267548.72 7986721.903 7758644.465 10706548.5 15789164.68 8357305.721 9182070.115 10005163.56 14279982.53 10551094.59 7772482.129 15558035.02 16307770.58 8103901.268 7698403.156 6607640.49 15108928.98 6653978.547 9566940.957 15191732.43 16963643.57 5041613.2 4937083.092 10589410.52 11930697.2 15176569.72 15961186.38 12269470.47 11621931.16 11981855.24 10309638.61 9408866.229 9731966.14 12236365.34 10646516.45 10362967.33 9143124.456 12491098.74 13808896.45 6301630.352 9101209.345 9374316.968 7351200.164 34870807.23 27402156.11 19857037.89 4613761.637 26261129.3 25466368.12 6305993.665 7174453.819 18032710.73 11457671.31 10910456.22 8526541.275 14446413.2 12348592.33 16860858.22 9461387.52 7781554.817 6729745.796 14867404.59 13538943.87 8707303.148 10388049.5 11407804.01 9819130.894 17300038.4 12672299.95 5973402.458 6926651.476 10361665.05 13329722.72 8630707.94 9828146.968 11591913.92 11041619.12 14109573.39 8553935.638 13405399.58 8509097.431 8821153.682 9248461.463 11001593.33 8488058.359 13669036.49 10873391.4 11455068.22 11804094.37 9598325.457 9986476.824 34690691.76 34621191.42 4463009.63 5935643.68 34183410.56 33999859.85 7238609.84 5041032.836 10032650.28 7327305.489 9001414.67 10275217.23 9633093.728 10922001.57 14030968.38 17218143.69 7342037.164 9921474.802 12691292.62 14132993.31 9192707.846 9637872.736 7670051.117 9811003.531 13252557.83 5902968.542 6460780.429 9586531.106 10968096.94 12647713.22 9297336.685 11788393.76 13861521.06 16500024.91 9657872.819 11153822.28 14338298.93 12008490.69 8906427.049 12913835.28 12398179.51 13306151.11 11105851.88 6978591.202 8922294.12 31026280.06 28921171.87 6190535.32 8368184.686 C13889 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphate;1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol 3-phosphate M+ACN+Na Unique NA 738.5056 44.7 4 738.5434_49.7 3290283.641 6896627.937 0 0 0 0 0 0 260486.0475 118327.8815 0 0 0 169574.1263 0 0 0 0 188676.4973 116959.4767 0 0 0 0 0 0 0 0 0 0 0 0 237618.3513 0 0 0 0 0 209197.163 0 0 300907.812 0 0 0 0 0 0 0 1596668.386 0 0 0 6969519.155 0 0 0 0 0 0 0 682035.5998 695775.6566 0 499557.4661 0 654797.6832 0 404973.6422 0 0 0 0 656441.1096 0 677467.4829 0 0 566128.985 697216.3704 0 0 688914.413 0 0 0 658486.9383 0 0 0 616877.5899 0 0 0 0 0 6558537.126 1981234.049 0 0 0 0 723646.4275 0 337654.097 0 0 949065.1346 0 0 389856.2911 735595.0668 0 0 0 0 0 0 0 0 340133.0479 0 0 0 427102.2281 0 0 382126.4279 0 386616.6166 0 324800.0288 0 0 0 0 0 437237.8496 0 0 0 0 0 0 8285455.24 4067556.45 0 0 0 0 0 869533.4935 188509.5949 0 359538.5948 0 0 0 0 248314.1249 263931.5511 0 0 0 0 0 0 0 0 0 421087.6934 0 0 0 486637.0451 0 0 0 0 242353.1003 308886.823 0 0 0 293377.0001 0 0 0 0 5237339.533 5097688.192 - - - - - 738.5434 49.7 4 738.5507_55.2 0 0 0 0 0 0 0 0 944935.5268 1411555.092 0 0 0 1473508.439 0 0 1579420.169 0 1242811.513 1122206.658 0 0 0 0 0 0 0 0 0 0 2061789.127 0 1129649.271 0 0 0 0 0 1231062.212 0 1489288.798 831337.4743 0 0 0 0 0 0 0 0 0 0 0 0 1212263.589 0 0 0 2331745.433 0 1343554.789 1086864.287 1218874.896 0 1037561.062 0 1275911.568 0 932793.9735 1234815.104 0 0 0 1146531.743 2183252.984 1321417.204 0 0 987426.3283 1280464.295 0 0 1051674.065 0 0 1330218.943 1232754.386 0 0 0 1271393.565 0 0 0 0 0 0 819297.8614 0 0 0 0 1410328.255 0 997709.1415 1852043.406 0 1160661.78 0 0 1017561.776 1496640.778 0 0 0 1165289.02 0 0 0 0 837884.1448 0 0 0 1230521.752 0 0 1020546.061 0 1625777.692 0 1029604.997 0 1149655.071 0 1592062.295 1390332.264 1204850.933 0 2537629.64 0 0 0 0 0 859075.5032 0 0 0 1892194.075 0 1170479.808 890548.6763 790401.9373 1550781.94 0 0 1312886.353 1545300.541 1029103.168 1213025.422 0 0 0 0 0 0 0 0 0 1247811.095 0 0 0 1342064.215 0 0 0 0 1309924.341 1141199.121 0 0 1830797.284 1351084.586 0 0 0 0 0 1549967.819 - - - - - 738.5507 55.2 4 738.6808_32.9 0 0 0 0 3290619.533 2357906.541 101799.5855 52048.79018 0 549058.4051 121512.4546 2033268.329 269915.2361 1712812.985 0 3432009.44 0 29660.61607 1235877.243 261258.6682 91550.22274 3720029.233 736199.6518 668356.1889 1752351.16 1739874.636 1093960.287 0 0 0 659220.7585 459050.5383 982638.3235 966038.3614 214676.6974 0 527261.6311 675926.0302 426397.1398 3046002.145 697792.0736 1525463.93 1978461.57 1217404.196 1587111.696 1838809.02 0 0 0 0 0 0 264502.5989 1360130.114 1375818.301 0 2624978.117 1539613.692 1247752.507 0 758134.5783 439212.8022 381988.8709 0 622846.045 1459810.242 595062.7365 1096281.587 232328.0733 328885.7615 255238.4455 3658498.78 0 1825802.126 111394.8874 396155.0802 362905.63 1119055.791 0 1151739.769 484172.4419 877633.9767 2493913.017 1475273.516 662061.9374 279172.1592 0 1783388.638 127995.2076 4558701.605 901955.3954 1150409.425 2677154.117 2742008.461 0 0 0 0 0 0 936547.1164 0 0 0 1606372.86 0 398829.4943 2481357.645 1208389.698 1556269.787 2318551.443 857153.8448 1602177.685 748195.055 962973.0582 0 1664860.338 659263.8534 1092231.94 2781175.465 4906404.671 0 995539.2419 0 0 1726446.72 841279.508 3141745.262 3083315.35 2215325.235 794055.3974 0 2330475.889 1179053.821 1174191.936 5554238.988 0 195392.1356 781926.0263 0 0 2531192.281 0 0 0 0 0 0 1727015.729 0 695376.2314 178947.4 547941.8781 182148.076 204227.832 576245.6545 0 1842998.474 565454.9511 308271.176 662291.4305 408936.9083 0 1814834.425 950768.285 438205.3208 2308459.331 0 0 2050274.503 198229.8301 524734.8002 303842.6374 519549.6339 111621.5806 4419041.119 895543.3641 960474.0202 4526184.599 4087771.551 260150.9958 1832738.577 811413.4021 192349.7854 599938.0191 1586637.628 1231641.06 0 0 0 0 C14201;C14202;C14367;C14369;C18115;C18120;C18121;C18122 224455-Hexachlorobiphenyl;PCB 153;224466-Hexachlorobiphenyl;PCB 155;223355-Hexachlorobiphenyl;PCB 133;223366-Hexachlorobiphenyl;PCB 136;345345-Hexachlorobiphenyl;PCB 169;233445-Hexachlorobiphenyl;PCB 156;233445-Hexachlorobiphenyl;PCB 157;234455-Hexachlorobiphenyl;PCB 167 2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na Multiple NA;NA;NA;NA;NA;NA;NA;NA 738.6808 32.9 4;4;4;4;4;4;4;4 738.8055_102.2 0 0 0 0 0 0 147168.4796 0 1001441.993 0 0 0 0 0 201829.6251 0 0 362619.3768 80150.69514 0 91871.4645 0 257120.0529 0 0 0 159857.5841 0 0 0 72458.26214 0 0 68410.93881 0 0 0 0 111501.2732 0 216768.4912 0 0 0 0 0 0 0 0 0 0 0 0 0 34960.16964 228765.6806 104506.0821 0 1452598.765 0 344586.4044 0 0 0 0 264850.0055 127955.9636 46917.86819 198792.3402 0 26240.17591 0 0 0 0 0 0 0 35697.75605 0 0 0 0 0 0 0 0 0 0 0 0 55540.20348 0 0 0 5098727.73 0 0 0 0 46725.37057 7456.985856 0 63925.18796 0 5342.132277 0 0 0 0 0 72373.85858 0 0 36098.6239 0 0 0 0 0 75748.61614 55229.82573 0 0 0 0 0 0 0 0 0 0 0 30797.23391 0 31031.52894 0 0 0 0 0 0 0 0 1805278.393 0 0 0 90448.73234 373026.4513 476386.2182 103590.4135 85408.81169 99472.62436 0 0 0 0 330178.1311 0 0 0 0 0 0 57709.07297 121915.9292 116218.3004 0 0 57181.51134 0 96073.30288 55697.12475 0 0 0 122809.2412 0 0 57263.2889 0 0 0 0 0 0 402592.5723 55732.91964 0 0 - - - - - 738.8055 102.2 4 738.8414_24.2 0 0 0 0 0 0 168016.9827 0 0 0 0 135838.1007 0 136920.1134 0 0 144978.0292 0 206516.6117 0 90799.4789 0 0 0 0 0 145458.5048 335601.6073 0 1938291.842 1638493.614 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 447771.1494 146916.4042 0 0 0 285965.5024 0 0 412443.4425 0 2841213.032 0 0 0 311348.5163 0 0 0 0 634267.6888 546922.5099 0 0 469266.1097 328561.1766 0 0 720564.3106 333382.5106 219521.3781 442479.9475 185087.2964 0 311745.9905 0 0 0 0 0 0 0 0 0 0 0 0 0 27966.47154 625746.4551 0 0 0 1434771.725 0 0 0 1227767.488 0 0 0 0 0 0 0 0 0 0 0 1937261.596 0 0 0 0 266662.6889 0 0 0 446845.8933 0 0 0 0 0 1359285.233 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318406.6743 4255787.169 0 0 105026.0281 0 0 0 0 0 447220.2522 0 0 574669.5459 0 1887531.344 173892.803 0 0 837875.6311 0 329958.4816 178617.1754 0 111897.0679 1398752.264 0 0 0 0 0 0 0 0 0 - - - - - 738.8414 24.2 4 738.8495_58.3 0 0 0 0 0 0 2403872.911 0 1792288.617 0 0 0 0 1587330.796 2863985.419 2884966.907 0 1086835.978 3467649.034 0 834134.0168 0 0 0 0 0 0 0 0 2420824.66 2804307.3 0 0 0 0 0 4134910.929 0 0 0 0 3004264.703 0 0 0 0 0 0 0 0 0 0 0 3264958.323 2084861.731 2378168.561 0 0 1265224.531 0 0 0 0 1516273.492 0 0 2505001.798 0 1750004.003 0 0 0 0 0 1451016.234 1768948.751 0 0 1527614.169 1856975.485 8347469.803 0 2274321.794 0 0 0 1347270.179 0 1076009.621 0 0 1801196.729 0 0 0 0 2799139.832 0 0 0 0 4828037.788 1448118.527 2669075.631 1443494.05 2160073.103 0 2214778.115 0 0 0 410353.5725 2467045.237 0 7336409.743 0 0 0 0 0 0 0 0 1230769.508 0 2552655.492 0 0 1821803.483 0 0 0 1605357.563 0 1508950.754 1266534.574 0 0 883873.1204 0 0 2379632.542 0 0 6826244.578 0 0 0 0 2966106.751 969257.6479 0 0 0 1851684.414 0 1361543.593 3608802.741 0 0 1395787.17 0 0 0 0 2058830.497 1603675.301 0 0 1446681.249 0 0 1057262.698 0 0 1254334.838 0 0 1254959.467 0 1957847.653 0 0 0 1813809.413 0 1254187.572 0 0 0 0 - - - - - 738.8495 58.3 4 738.8844_59.8 17295673.07 0 0 0 9170614.142 23655432.09 8716811.015 14997579.3 13111700.93 13395715.82 16943329.23 9877753.935 8201614.773 17533934.92 8564418.217 8765383.677 6671799.968 6807158.776 8851246.957 12900709.06 8749699.676 19733620.49 12053754.08 16178757.85 14663686.13 14168411.09 8752832.394 16885602.74 20100215.09 8343459.382 12068935.23 12750708.02 14908108.85 21243612.6 18980264.01 11993214.32 11004241.69 7839814.946 7821315.314 17086992.36 12921851.58 8297570.428 18823472.21 22098176.5 11624869.83 6855255.216 4904525.354 0 0 0 0 0 11500270.72 8454912.891 10307861.79 9576654.713 18146348 9427588.41 10451321.9 16014839.24 31296644.57 9696750.74 12105937.25 11228553.24 25510998.94 8326557.674 20492645.35 13029143.2 20463809.81 11493907.68 6805303.826 21123119.71 4486898.913 8984970.324 9137958.927 11316046.01 9666821.99 13739251.07 11871908.27 12593498.46 9884425.247 12398911.35 12697953.98 17119726.09 17492071.8 16332409.85 11318088.71 14365907.13 8856920.022 17420704.57 10789758.18 9645676.223 6715096.603 11169020.04 0 0 0 0 0 0 6889564.217 8621365.194 10117429.56 9745611.481 7571443.178 8504353.037 16131027.91 10553477.45 25538423.78 0 12234471.52 13452679.73 21034584.39 20489789.48 11229238.13 18411412.1 20739968.65 22244978.46 10907847.75 14091687.69 5873773.66 7635258.991 14547257.8 8693418.315 11454553.57 11621814.41 13883302.93 18110272.94 12333269.56 11672108.01 20332102.82 9252886.986 8902960 9547233.253 10703348.07 9739995.12 15019882.25 10469276.63 10977689.49 0 17186198.14 14277495.68 0 0 0 0 0 0 6777528.412 5789885.434 10540829.16 9845589.06 7610888.209 14071622.53 10207540.57 14362319.32 10067182.19 0 20391818.22 29305731.71 10811840.67 21542777.93 21760154.96 9300680.142 13558130.69 8617409.726 9521545.204 13202048.46 14190731.49 9246066.216 15074739.24 9307721.676 6681314.372 16266766.94 10960696.25 11576217.08 11901615.49 9418211.124 12498848.78 11618812.03 11058493.13 19559871.22 27988941.5 9766544.951 10615506.75 13585578.81 13186548.2 0 0 0 7998237.726 - - - - - 738.8844 59.8 4 738.9077_65.1 0 2699645.543 6229984.701 7493917.408 15999105.41 0 3126542.546 0 3972637.306 3540600.257 0 12585324.68 2762115.959 3660234.098 4576172.458 5220602.61 7491721.835 4842240.38 2042462.962 3469583.877 7657009.884 0 11044611.99 9511617.583 0 9143542.228 8468870.967 0 0 5265547.045 3006727.674 21215828.1 0 0 9751710.074 3688556.918 6689879.213 7173684.27 5483607.633 5793784.487 6140751.348 9145617.55 0 4153418.795 16371772.25 13181552.64 2725341.604 6349694.45 8800776.616 4931112.95 8603955.235 11610011.05 17016388.99 26543958.09 6180895.332 4732786.561 4591084.573 5656781.401 4447784.33 0 0 6886848.479 6627438.984 0 0 4658809.482 11550940.92 6175640.636 3584403.388 3034410.05 5361236.85 5250010.301 12423160.74 22604595.17 3677805.31 3333414.657 5096238.686 3994670.216 5111929.867 0 6744238.784 3746850.165 4445230.282 0 0 0 5303643.983 0 4832933.9 6207515.723 7202331.506 7061230.301 9437547.236 15458978.18 7199716.44 8073279.989 4824136.438 4320357.568 6487772.939 6480902.418 13870713.89 20996639.15 2499639.353 3780872.832 3420874.875 3908320.583 0 5150035.125 3847515.284 17936479.97 2977257.036 3847571.559 4654573.312 0 3369086.844 18554562.67 0 2818243.539 0 11299531.62 6268163.97 14186336.5 7001852.951 4495768.978 2993869.592 8328896.206 5448122.87 0 4170018.21 7819195.843 0 4826153.049 4870840.148 8308339.427 12913890.21 4455890.812 0 4336112.221 5360330.345 8693863.289 17543273.17 6549075.415 6298414.976 6774988.502 4209961.118 2890830.8 2799733.401 3388613.957 15327582.84 7728452.867 5033556.978 8644356.652 6615216.759 12043930.32 8096303.869 6954558.049 5747125.183 10003231.81 3206083.742 0 5461482.203 0 0 7272749.342 0 5111467.395 4737097.574 0 11453894.52 7099311.286 7522901.656 10894402.69 9238129.759 3828719.038 5029481.825 4219294.608 6417751.103 8836235.595 9599152.982 7815262.756 4217635.617 4957469.171 0 12332024.28 5136655.296 6961702.1 7671752.674 3129605.687 3456269.302 4054098.416 3764725.97 - - - - - 738.9077 65.1 4 738.9484_52.5 8086659.653 0 0 0 2476758.252 0 1929960.198 4239574.513 3664284.164 1322516.317 0 1820808.118 4595828.723 10295923.79 5809066.676 3152776.002 6221889.93 1485308.048 2927595.439 2176215.637 2888420.669 0 5264334.246 3942134.369 0 0 0 988575.551 0 0 1386435.136 2187436.977 1550056.882 11351328.85 586018.5546 6355803.676 876300.8286 2373303.582 1243832.591 8201065.761 0 9809822.392 0 0 0 0 0 0 0 19832041.94 0 0 0 0 2189756.04 2783858.85 2491763.475 4089335.649 2600530.346 4564610.762 11783221.05 2712539.399 9891618.822 2277252.867 6081033.836 2384252.021 2968217.125 2661540.313 2731882.792 2397467.625 2509093.525 4178953.915 1425423.849 0 2987027.527 2308387.165 2405920.381 2995477.964 1959905.001 3274898.575 1985226.346 2216062.026 4965405.582 3413115.151 2069275.5 4572836.087 2252975.386 2226351.71 2122150.401 3238933.112 2043939.35 2022905.3 1486851.04 0 0 0 10825158.65 10795865.89 0 0 1353492.856 0 3350793.366 2920821.324 2528938.531 2264085.945 3851606.844 3833663.812 5881537.143 0 2331737.224 4313035.244 2978488.721 2662232.829 15278966.35 0 2150780.232 2452245.957 5429791.547 7147164.011 1230759.661 1245770.833 2222580.729 3041600.707 3615528.358 2099081.339 3699933.911 0 1469492.952 0 0 2799026.142 2744728.04 2350670.431 0 2394058.306 2926358.342 2257416.906 1290992.408 0 0 2280269.174 11237610.22 0 4863162.09 5426574.254 7974256.884 8219856.425 0 1262129.733 2753140.196 1501791.215 2746896.195 1722123.566 2000231.763 1989647.524 8720985.58 0 2858192.821 0 2413001.549 0 0 4723837.065 0 1900072.224 7672779.573 0 0 2227589.422 0 10735640.13 1582210.06 10270411.76 4323102.67 0 2172214.075 2223505.777 2760787.23 8097653.627 1992927.262 1949095.645 0 1477131.145 1684223.243 3161453.518 1702871.305 2917281.762 0 3764016.87 0 - - - - - 738.9484 52.5 4 739.0086_25.5 0 0 0 0 0 0 0 0 0 2171748.72 0 0 1240445.047 1233557.903 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 797526.4643 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 800438.8306 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1555591.674 0 0 0 539700.4188 4456406.377 0 0 0 0 0 0 0 0 0 5552738.231 0 169150.809 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361082.2428 0 0 0 357944.1332 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 739.0086 25.5 4 739.0507_60.6 0 0 0 0 0 0 0 0 0 764370.3887 734888.9907 1110783.371 0 0 0 0 0 0 0 0 645813.1909 0 0 0 0 0 0 545834.2103 0 0 0 0 0 0 0 0 257347.6891 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328169.632 3631046.278 0 454153.124 0 0 0 0 0 0 0 0 292521.1332 250127.9958 0 0 0 0 0 846667.6014 0 0 851541.7822 0 0 0 0 0 0 415753.313 0 0 0 1042150.625 0 0 0 0 0 0 0 0 0 0 0 0 1067081.016 0 0 0 0 0 0 0 0 267687.674 0 531995.5726 0 0 0 606210.4232 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1175520.806 0 98359.69911 0 314931.5619 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104578.2774 0 0 0 0 0 0 0 0 0 0 0 0 0 297286.7172 0 0 0 0 0 0 0 0 0 222105.8425 0 0 0 0 0 0 123162.5781 C18615 Triflumuron;Trifluron 2M+Na Unique NA 739.0507 60.6 4 739.1163_23.9 0 0 0 0 0 0 0 950598.1236 167363.2382 171891.6764 1167830.683 287847 1105604.265 2138762.167 637967.1868 1332110.796 638739.049 577976.0598 204827.3453 0 0 338734.7497 0 728564.338 0 0 461713.8838 649610.5449 0 0 992771.8064 0 0 435760.3906 0 0 0 204728.3956 707650.5235 353697.2502 340993.5617 0 173069.3407 853057.998 0 0 0 0 0 0 0 0 0 0 286063.7333 159258.2981 0 197456.3853 706560.2929 0 392294.7524 606627.7643 848050.5467 145341.9464 141569.5679 1750732.636 418150.1487 405311.8193 468104.3455 1068342.238 1143806.773 2391357.364 0 0 138557.4364 305825.96 515720.9619 317379.1972 211733.71 295910.7431 715593.3644 321549.2757 543582.6969 242413.7983 429459.2393 660065.7711 608327.171 575047.1671 235603.7544 167233.9843 218450.0129 648295.3205 0 0 0 0 0 0 0 0 0 0 629144.1273 117840.3728 17811.01573 86316.72138 884184.6705 1185464.975 900601.4343 1138576.714 225869.6515 0 372503.5998 2107938.555 736084.1836 726732.4402 379281.2434 401706.3863 1404367.255 456747.1344 0 0 517185.025 295126.8679 898506.881 0 204660.9337 697188.6254 0 1258491.451 154943.1916 400706.7132 487235.8002 705446.6593 0 189229.0157 0 137544.5084 516044.4923 348549.2926 0 0 0 0 0 0 0 0 0 0 391146.5613 305960.1873 446258.6262 414133.6479 481499.5406 283083.1261 0 0 398962.0984 329356.2496 269138.8655 250141.2822 0 1049253.314 808754.6305 266177.5921 326889.6075 117132.1409 123902.0756 236778.6357 317249.846 1170221.319 271389.3174 186764.5309 394913.9631 954710.4455 527820.6796 1469063.82 259256.3726 883978.8881 551501.939 834390.7695 795227.7905 0 337473.1498 0 0 0 0 0 0 - - - - - 739.1163 23.9 4 739.3148_23.9 0 0 0 0 0 0 0 0 0 204868.2508 2708817.032 0 543737.6438 583373.6993 559174.7948 692224.312 337465.0879 1039910.899 575633.6796 0 638033.7142 636771.1262 0 0 0 0 354836.3939 176822.4805 0 0 1301647.102 0 0 442369.9827 182203.3854 0 0 0 0 521153.8476 0 0 757444.7713 0 0 0 0 0 0 0 0 0 0 0 490748.0912 229161.5538 0 493174.9258 245330.3831 449049.2001 286232.6003 491062.7333 821358.9292 332516.299 512397.0423 500628.7977 0 213226.8182 481032.2571 323792.0596 261386.5706 305201.7445 0 0 214070.3738 895557.0476 794039.8124 613172.5087 233541.6868 1055089.57 0 0 398238.2733 326145.268 543262.9624 299768.819 313800.599 303117.7124 429954.5137 226136.2698 359662.8346 204134.6049 0 0 0 0 0 0 0 0 0 0 807923.2065 385456.9411 0 341997.728 1052047.687 1178098.273 1158393.527 1700651.665 587770.2851 0 1036874.584 211722.3829 1255752.803 736983.7358 659949.2231 150220.4244 460377.3693 976333.3404 0 0 0 0 407412.4478 0 0 0 0 306897.9574 188206.034 884291.9531 217592.3774 1156858.543 540967.1813 575862.0788 102134.3781 1102646.482 471302.981 131703.1465 0 0 0 0 0 0 0 0 0 0 921003.1153 257162.8365 176288.227 0 620152.6331 220438.8697 0 0 275821.1683 229296.2245 418693.067 335465.9193 0 512653.3659 0 278063.0789 415912.6399 0 4165905.672 269265.6852 266899.4319 724668.8069 853920.9203 291591.6191 314554.5688 829234.4005 489431.5293 692721.666 327783.9836 334634.3982 475177.5617 345030.6791 376560.9259 398352.3105 0 0 0 0 0 0 0 C08681;C17862;C18072 Elatine;Aconitane-4-methanol 20-ethyl-78-(methylenebis(oxy))- 161416-tetramethoxy-2-(3-methyl-25-dioxo-1-pyrrolidinyl)benzoate(ester) (1-alpha6-beta14-alpha16-beta)-;Atractyloside E;N1N5N10-Tri(hydroxyferuloyl) spermidine M+2Na-H;M+2Na-H;M+NH4 Multiple NA;NA;NA 739.3148 23.9 4;4;4 739.3906_28.4 0 0 0 0 0 0 270942.6541 1733541.644 3008307.566 0 1758008.985 0 1252432.248 0 0 0 0 0 568307.9975 553832.8842 0 0 0 1462867.1 0 0 0 0 0 0 2798140.603 1050560.17 1982269.361 4230645.336 740471.2789 0 2613751.077 559380.1655 2517196.279 705988.8028 0 732789.1201 0 1232495.75 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 911463.3041 0 508600.5665 0 0 2997605.88 0 1050098.92 462187.8989 0 663253.0985 0 2607690.046 0 0 0 838316.7834 0 1027393.546 0 0 1059092.513 2318152.764 0 0 1040365.162 0 0 563172.1348 0 949806.6569 1769971.102 0 0 0 0 0 0 0 0 0 0 0 949596.5471 3134558.29 1798600.107 0 1041040.776 0 0 1942129.583 0 1104997.285 0 2432980.84 0 0 693037.1648 0 0 1431364.691 0 0 1961615.152 2872733.392 0 0 0 1032962.553 2852664.648 0 0 0 0 9564650.461 1756559.818 920988.4877 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1136632.875 3542880.685 1359162.921 780076.7274 0 642871.1886 0 9792414.069 2054911.45 2363378.417 1404698.172 0 0 1031018.141 0 0 0 0 0 1481691.581 0 0 0 0 0 0 0 0 0 0 0 0 0 0 673376.826 0 0 0 0 0 0 C02725;C08714;C15530;C15849 N3-Acetylneomycin;Thalicsessine;21-(2-Hydroxyethyl)-621-secohetisan-61119-trione;Corydaline;()-Corydaline;Angiotensin IV;Angiotensin II 1-des-asn-2-arg M+2ACN+H;2M+H;2M+H;M+H-2H2O Multiple NA;NA;NA;QSBGWDDCOJYQGY-KOQODJNWSA-N 739.3906 28.4 4;4;4;4 739.4093_65.2 2492678.933 0 2570661.286 0 1959176.016 1490933.926 994550.1378 0 0 0 0 0 0 2678232.236 0 0 0 0 0 1169823.879 1488852.941 15378537.12 1516826.387 0 1369366.22 1001117.688 2500660.415 4942934.246 0 0 0 0 0 0 1091860.269 0 0 0 0 0 4179945.035 0 2621058.628 0 1501969.298 1234711.486 0 9715891.661 0 0 865753.6796 1166695.068 694118.6927 1351042.446 0 5683527.609 0 9942617.807 15231207.74 0 0 0 0 0 0 0 0 5781929.176 0 0 0 0 842204.0373 369614.109 5338774.879 0 0 0 0 0 0 0 1916206.536 8556794.479 0 0 0 0 5401837.556 0 0 0 685082.2579 1024680.21 2181960.741 1861028.061 0 5530884.848 1640047.327 3056193.945 271685.3232 520435.6496 0 0 0 3193475.8 0 0 0 0 0 0 14965411.54 0 0 3181599.31 0 0 0 0 3934012.262 2344408.392 0 0 0 3305525.983 0 0 0 1375365.486 1113743.842 0 0 0 0 0 0 0 7250127.84 4669400.817 3614496.992 1207017.456 1469587.383 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2063841.695 0 6666776.704 5771203.62 7174022.089 1089396.1 0 3164831.102 0 0 11016107.83 1454517.273 0 2227756.73 0 3248289.321 0 0 0 0 0 C15723 Nostocyclopeptide A1 M+H-H2O Unique NA 739.4093 65.2 4 739.5129_26 0 0 0 0 0 0 1038791.313 965564.5786 1821303.747 1641670.388 1097089.657 1913091.692 2183851.858 949405.7984 1900956.764 1548777.204 1062356.201 845161.335 2588395.107 787429.3399 969770.3501 1729442.929 0 1761090.376 0 0 900207.8571 3245771.518 1194484.065 15758782.71 1879317.729 1914472.845 0 1204331.416 1668862.553 10201101.72 2563811.318 644541.3648 1448985.647 1787130.567 1244003.334 710819.0312 867545.9983 1217032.428 0 0 0 0 0 0 0 13928595.08 0 0 1248054.423 511060.9425 0 1831246.7 3907109.571 2722492.884 1598841.045 650741.7752 2515792.707 186517.3616 1535912.548 2418780.242 2937222.471 3166290.672 3169800.791 519003.4834 3740527.482 2974585.445 0 0 1862246.847 3145048.182 3188819.026 1349908.449 860670.0179 508130.7497 1580778.36 1291100.293 4139702.904 2734899.485 1755468.146 2259055.915 1363711.375 1362910.257 1784285.328 1206905.712 2582333.74 2454433.199 0 0 0 0 0 0 2000760.176 0 0 0 1854645.338 2528338.795 1344433.38 460531.5146 2460853.325 4025338.495 6382447.946 1569562.631 1484539.088 548143.8052 1210279.58 1616774.026 2968450.849 1910946.725 4230125.514 5329508.401 1189515.426 2276068.765 0 0 1586592.568 1405416.334 2756306.792 1529878.925 1569194.372 1470833.653 1722318.336 418625.5393 1542811.474 0 2690035.458 4909423.727 1122143.13 2561026.854 1295220.722 2282211.16 3014332.138 2565208.932 0 0 0 0 0 5632484.62 7086600.785 1787669.193 0 0 1585268.714 1120948.638 799779.241 473805.2233 785700.924 875050.5022 10377188.57 13560647.48 1466263.72 1463790.509 1384072.247 1390633.541 0 2105428.868 2693841.902 1827835.301 2090719.068 0 0 753849.1474 1288693 3572525.948 1048608.975 1540430.438 1477673.006 1692002.968 1859324.263 2435062.708 1248828.935 690885.246 1858403.594 1880238.646 772285.6446 733908.4144 395287.0775 0 0 2050037.698 7176314.345 1780798.846 0 C11313;C13871;C15106 Oligomycin C;12-Di-(9Z12Z15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol;3-Oxopregn-4-ene-20beta-carboxaldehyde dioxime M+H-2H2O;M+H-2H2O;2M+Na Multiple NA;NA;NA 739.5129 26 4;4;4 739.6038_27 41923533.68 16790179.29 10385306.25 9792128.372 54968746.01 52250799.85 44468749.25 49777029.1 46767130.66 52860654.99 43308980.16 40948835.09 32303722.34 42054481.81 51213903.09 47447165.92 51731997.64 49089569.99 45976257.1 44715032.07 29770387.18 37309076.01 55707389.21 32768127.69 47883676.68 50061833.35 44867429.35 23527701.97 56670851.57 6002352.555 44349602.86 47230168.33 49367452.41 42912637.72 30476064.78 8312507.012 48044513.7 21418159.87 52921985.82 43416333.25 49264392.12 37966691.81 44414177.51 42276092.6 51550238.16 50513632.42 7901035.279 8329676.862 13654336.54 14927563.56 5176550.922 5120134.673 42438465.55 44842990.84 19666146.98 38911843.54 34604909.35 40038486.1 35057961.42 36519803.89 45478301.95 42898375.28 29413650.69 42268239.4 27142633.11 50473502.61 45561137.62 48905575.59 51259140.94 52518831.95 38922350.2 50741249.07 56431703.06 52340879.51 51041254.6 49025295.48 50752085.45 44044065.8 33293518.99 14303007.33 44841906.52 46561426.06 40401800.24 21260044.07 51364286.82 57896736.82 56161963.35 52569057.44 50654266.09 54747591.73 57125603.7 51568829.73 53635451.6 50488885.14 6152010.331 6993562.573 18014919.46 18862870.94 3170848.093 3865341.911 50400631.65 52740083.53 44573265.48 42134470.73 46129773.71 51064864.8 43735110.17 35442886.48 33507746.48 38677871.74 23488444.04 51871451.73 46406481.97 45769968.6 41957722.28 21480214.92 51513700.13 41042395.66 57285137.95 52373688.72 58886428.76 55842802.25 23040431.9 45801678.62 48325595.34 17670031.69 51062783.24 48451644.18 38917024.3 37690416.55 52446848.12 47420104.64 40298067.65 39628881.22 44252460.45 49798749.01 47665748.93 54375321.75 44755191.91 43354506.88 50805620.11 47056321.71 2627196.503 1873331.105 16352081.09 17336902.95 8074070.13 8192370.522 49951161.64 49396665.69 39910953.26 55675853.87 46192978.07 52171601.81 47529915.26 58614477.05 16311728.4 9213759.781 40205613.14 54252358.43 47348984.84 49647202.56 46701955.46 31048216.48 30008328.9 44523530.08 50310889.17 52951703.52 48857071.56 47941519.15 49684318.03 40653972.65 47327184.27 51173388.59 37675179.12 38053182.36 49251440.79 31913964.93 26656224.25 45711849.41 22866160.95 35389453.4 47366813 50248884.44 45969796.19 48587716.7 53378216.6 7401472.624 7838436.758 15959510.54 34896440.31 - - - - - 739.6038 27 4 739.7139_23.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 457742.1516 0 0 0 837984.331 494158.4059 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1703367.049 0 0 0 0 0 0 0 282044.5741 0 0 0 745153.7156 0 0 0 0 0 0 0 0 163985.3993 271125.0812 0 0 0 571799.9182 0 0 0 0 545880.4811 0 0 560868.055 0 0 1055039.169 0 0 0 0 0 0 0 0 0 0 0 179947.3905 0 0 0 0 0 0 0 0 0 0 0 0 373196.6258 0 0 0 0 0 0 0 1128618.285 0 0 0 0 0 483671.6828 0 0 0 0 0 0 0 272903.7642 0 0 0 0 0 0 0 0 0 0 0 264987.1836 0 0 0 0 0 0 0 510785.3045 0 604176.8647 0 0 0 0 0 410857.4217 0 0 0 667967.6096 690951.8037 726076.2271 0 386475.2759 320156.6558 0 358038.1168 0 0 3534526.674 300047.1971 0 0 297361.7805 0 0 0 0 0 0 - - - - - 739.7139 23.4 4 739.8332_92.1 0 1397011.085 6830529.102 0 629580.8716 0 0 0 1849641.539 0 0 3315296.169 5444741.302 3388885.865 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1805889.038 2794572.126 1995236.446 0 0 737979.9391 0 0 6942394.968 0 0 4775930.508 4331364.849 722068.4807 8612924.787 0 10662736.49 787612.8015 791288.1293 1007373.051 912098.5783 1047847.321 835119.9553 810372.2016 775931.6051 925739.7934 882170.0057 790301.3289 0 0 819902.9976 844255.2349 768322.892 757091.3056 750485.5508 801076.0459 0 814404.6416 822195.072 2062378.769 730836.1875 761440.5801 819887.5422 765051.979 737327.4323 0 0 735609.0789 0 744155.8846 0 2043241.54 0 0 2764325.402 758981.307 765397.6167 2464896.363 2742913.427 7989264.627 1276197.698 1393295.351 1236094.732 0 0 16516.72296 56187.95028 0 0 0 0 0 3584742.078 0 0 0 20213.14171 0 0 0 0 0 0 0 0 0 18154.58278 0 0 0 2213764.046 0 0 0 0 2528586.944 0 0 0 0 0 0 0 0 4391805.126 1945369.387 2741545.91 7206084.244 0 8882520.809 1234452.153 7488804.368 0 0 0 1200065.868 0 0 0 0 2247340.357 0 0 0 0 6165869.474 0 0 0 0 0 0 0 0 1569221.647 0 0 0 0 1227177.298 0 4080001.454 0 0 3984389.613 4947063.052 1472561.036 0 5353996.052 0 2595174.305 2059908.248 203610.9718 0 1304305.325 3210295.992 - - - - - 739.8332 92.1 4 739.8441_105.7 0 0 0 0 0 0 108806.4518 0 0 0 0 0 0 0 408685.3164 0 0 76553.67423 0 8566.905104 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130673.2121 3028032.193 0 566236.4398 324159.4816 341068.2331 316865.7914 72534.33308 493869.8495 277257.28 0 198311.0837 213474.5081 185858.7914 172034.2153 196177.4286 0 0 0 0 125465.8898 128578.7241 0 0 0 187638.9867 48887.87408 0 134744.2089 177388.6532 0 462276.7549 0 0 0 110312.496 131618.4782 0 0 0 0 0 0 0 0 0 0 0 1626004.054 65495.3389 0 110151.7727 0 0 0 0 0 0 0 161739.7934 0 0 394139.407 57725.96125 407952.0383 0 0 0 301526.7272 403067.2165 0 552967.0779 0 0 0 0 0 0 0 0 0 63501.54233 1381072.351 0 0 0 0 0 0 0 0 0 0 0 0 0 120280.0869 84221.74199 0 105672.241 106707.5095 87476.43744 0 54841.88066 57465.36451 57857.79206 81574.57497 0 0 0 0 0 0 2086570.449 58144.282 78743.20554 85606.23113 0 0 0 105575.1315 55323.94773 0 281625.2772 0 193157.1848 0 0 0 74569.95969 267401.1156 0 315923.9373 58064.57413 0 0 0 0 54795.02364 - - - - - 739.8441 105.7 4 739.9133_31.5 0 12683735.94 3160832.359 5447039.733 3512933.661 4861042.871 0 0 0 0 223444.7036 1277314.72 0 0 0 0 0 0 0 1473707.334 0 0 0 0 4905979.385 2560083.683 0 0 0 14723899.89 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261725.1015 0 6456689.544 0 0 0 10925979.7 0 0 0 0 1603382.7 0 1861762.494 0 1789321.726 2063883.744 0 0 0 0 0 0 0 6052777.258 0 561256.4203 6721467.917 1473646.421 0 1631587.82 5951874.058 0 0 0 105061.918 0 1785150.441 0 0 0 743048.8212 0 0 0 1075624.232 0 3633511.679 1110831.312 0 3662311.629 924877.0913 0 0 5164579.245 0 0 0 452817.9991 7046068.87 261340.9778 1084422.39 921217.4304 349172.3886 1214064.327 2592911.572 253087.1094 591109.7082 6171926.943 1622404.583 1069534.673 768529.7023 261743.7737 645192.518 615062.5403 0 0 2654168.531 9408486.662 0 259924.918 346240.2328 233191.9285 253298.1398 1015420.757 352772.1003 332692.9306 581490.6818 979048.2388 1079062.854 441727.239 256439.2051 1721548.919 731372.4481 430063.4802 2045520.853 6222010.78 14092546.72 1538259.664 0 0 0 0 0 1859481.78 3437891.52 3289584.754 467353.5475 459772.79 4476186.317 429208.5447 0 674300.6095 599015.3035 455558.2854 0 2003174.197 0 0 411038.8917 436435.4036 514196.5457 2977331.057 1259577.46 388802.1677 1488264.567 813709.022 526139.0959 0 0 593930.0107 1399556.56 6331542.338 556616.5386 644592.4672 546552.3843 604266.6407 414216.1274 551347.1721 385778.036 1835424.238 1232217.059 0 4489267.769 0 5924398.604 - - - - - 739.9133 31.5 4 739.9844_52.1 953518.5884 0 0 0 0 536647.1792 2870128.39 1563519.842 987419.2276 0 0 2157522.687 1194957.483 0 1054841.518 0 0 1313895.459 934944.1929 3505716.29 802746.7548 609149.0064 1034079.432 0 0 572912.8051 1183781.495 1889223.224 1523779.334 836741.4456 935488.922 0 856055.0934 0 1260874.839 0 7147825.752 1100545.69 1054177.913 0 0 0 0 2863538.463 0 0 1542541.298 0 0 8824092.925 5796471.779 1368043.491 1399629.64 2402569.64 2713024.001 1405092.534 1023747.197 1422172.775 1412501.738 1253505.122 2529132.081 1525329.359 3682255.41 0 1116805.273 1439736.245 1290134.907 866950.6072 1581717.453 755434.7887 1476448.369 714628.1959 1114621.671 1214450.121 828644.653 2943117.332 1358467.542 1043269.943 867595.9193 661152.0033 1228650.879 793750.6841 882455.604 177825.5186 1613799.365 0 841682.2925 628499.338 844668.5361 1718867.248 990726.0598 765361.7038 1026507.819 368099.4594 0 2706120.069 6297010.766 6985338.239 3559338.973 1856002.85 1634065.523 1197282.186 1296786.212 951742.0548 646762.0153 815041.4254 1025276.694 467799.068 951784.8026 943854.1832 1465533.239 1147545.025 998371.4715 0 1652984.735 1114635.242 1577031.534 855498.5019 965917.0635 2176015.664 1616373.154 1175410.567 1074505.297 747902.4989 4888458.878 1018969.889 808389.6274 550364.9316 0 1612182.264 862684.5469 2900198.658 423554.4966 992162.2036 0 807854.5775 1608192.068 1732943.785 1305676.951 2176685.982 1809855.3 504492.3314 4065749.238 1482085.266 6411315.41 0 1932004.727 4951199.257 1367776.349 1127936.929 752040.3582 1446414.148 1136703.481 1295564.195 1229509.279 1313056.717 3971866.107 824032.9273 1175426.506 919405.648 1678487.91 1365969.037 305216.8019 1086109.569 8940813.125 3137222.054 977305.1544 1512638.625 1153122.384 2959603.538 1765574.434 1078507.444 1476593.622 1423291.553 2351696.692 0 2227174.119 1510653.715 0 928634.2746 1870075.13 1825835.743 784285.1024 453806.0073 512841.8145 726721.9056 737951.1127 0 3123705.781 0 573815.5207 - - - - - 739.9844 52.1 4 740.0097_26.1 0 0 0 0 0 0 0 0 0 0 2419901.941 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953053.0755 C06653;C08919;C17038 Erythromycin B;Berythromycin;Yamogenin 3-O-neohesperidoside;Ophiopogonin B M+Na;M+NH4;M+NH4 Multiple NA;NA;NA 740.4577 53.7 4;4;4 740.5023_47.9 0 0 0 892006.5819 0 0 0 0 0 0 0 738281.904 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1498514.91 0 0 744181.1678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 776029.0933 0 0 0 0 0 3012920.617 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5009887.021 0 0 0 0 0 0 0 0 0 0 0 0 0 2729843.62 0 0 0 3262142.564 0 0 0 0 0 0 0 0 0 0 0 0 0 891607.1249 9698825.569 6021514.065 0 0 0 4552203.337 0 0 0 0 559249.6385 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2775120.556 0 0 0 0 0 0 0 858334.5167 0 0 0 0 0 0 0 0 0 2750935.461 0 0 0 0 0 0 0 0 6024379.344 1887448.879 0 0 0 0 0 11232520.73 0 0 0 0 C20594 2021-Diprenylterpendole J M+2ACN+H Unique NA 740.5023 47.9 4 740.52_29.8 22606668.98 24192459.55 22735997.7 24370122.01 0 0 0 5739944.029 6461325.202 5143858.913 5538743.021 7191133.429 9284703.852 7851105.279 7463614.245 6638910.669 0 0 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0 0 0 389924.4664 0 306577.9459 142939.3968 0 239878.1569 14886.97763 536129.7472 0 0 0 502225.4965 197883.7352 0 70615.82419 127546.698 0 0 0 0 0 246497.2368 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 82174.37845 313544.212 238319.4103 0 0 0 239123.909 102461.4236 415782.8247 0 0 0 368305.1678 159327.4937 0 167714.7776 0 142101.4726 0 101497.3595 80299.06799 0 152960.2597 229994.7665 0 0 0 0 86419.81891 0 0 1096841.506 0 375244.8728 0 187014.7783 126348.976 0 0 0 0 74636.44212 78802.93385 0 0 0 31676.8458 41044.94634 54261.4305 158064.7068 154481.0757 0 0 215398.8388 341358.9547 0 454943.9799 0 278903.4828 0 0 0 0 269156.8287 0 322869.4449 316876.6094 28011.71854 36918.154 0 520986.3134 115655.8363 0 37707.56603 0 0 0 0 49469.01228 0 23397.27045 0 0 0 217769.718 0 946364.8604 38140.59729 40325.13649 28920.07099 42799.97843 502473.0155 0 0 28491.74291 37913.51603 45263.42018 190361.029 0 91321.38303 268671.9516 158582.2831 87069.9066 27608.45168 0 0 0 308952.9924 289280.7644 0 0 0 0 0 0 47802.43013 0 318626.2651 452910.7114 239436.4923 332074.0039 0 922821.1521 0 0 0 165059.4231 422920.2602 939720.1418 0 0 64154.00948 0 0 0 24055.05495 0 32723.3165 - - - - - 740.8422 16.7 4 740.8794_60.4 3001500.094 0 0 0 1304838.308 1469013.502 1496989.608 2556671.58 1590970.168 2072970.394 1860824.111 1684329.077 1669036.946 1891041.878 1554474.595 1938699.915 1476112.578 2669969.935 2087726.276 1720164.752 1669297.081 2106412.99 986254.616 3299565.391 1457203.453 1506991.029 1322866.958 2669279.649 1963773.675 4143797.923 2022663.597 1960561.945 1697455.778 1845108.64 2064437.305 1925254.398 1979540.23 3390182.279 1523746.252 1747159.786 1884680.505 1916799.375 2224509.292 2014148.322 1380945.041 1496089.747 0 0 0 0 0 0 815777.4314 787657.5368 1919123.909 1395884.589 1597452.086 3217124.925 3625568.547 1662696.287 3196970.524 1801555.947 2085811.735 2115534.26 1908756.173 1520568.053 1895552.856 1835966.198 1867430.919 3082390.983 1849727.439 1985143.895 969524.7343 778246.3401 2040278.727 2287760.147 1762812.671 1703523.187 2045672.115 1843792.466 1867486.746 2020222.703 3999155.304 2120722.043 1906716.972 2139541.713 2017812.971 2003660.604 1830563.96 2292956.099 1813689.708 1926454.546 1256269.059 1265105.821 0 0 0 0 0 0 358033.9041 535141.1439 2560309.305 1984332.251 1927395.4 2168371.202 2180174.567 2584087.167 2965500.563 0 0 1352533.942 2422225.603 2160274.115 1470967.435 1820251.334 1883521.736 2221660.435 2115324.14 2244354.99 369190.1365 318781.6502 2364716.155 1872690.281 1968717.669 2328537.576 1839066.864 1755191.026 2715496.126 2023959.868 2429862.568 1778263.366 2467354.784 2241424.733 3150998.992 2151608.735 2224980.854 2059585.223 2825895.496 1630013.907 924469.7307 949432.6111 0 0 0 0 0 0 882095.0288 979186.3756 2048026.291 1503799.393 1310791.89 1486961.423 1887686.091 1790653.255 1639732.532 0 1462267.795 1749437.479 2281247.25 3083190.931 6724037.814 2396161.433 1651435.069 1708932.469 1838255.95 1142551.485 857216.2293 2044443.871 1814521.922 3883844.063 1008036.222 1978633.536 2337529.733 2754641.244 2146849.007 1634723.261 2711286.688 1971138.247 2155439.7 2080173.319 2077475.534 2019265.373 2174113.095 1370878.865 1464351.889 0 0 0 1085329.016 - - - - - 740.8794 60.4 4 740.9471_52.5 488110.4085 0 0 0 6121979.571 4038089.044 817386.0869 5714422.455 4399925.111 0 0 2706191.331 6627180.443 3421600.094 2078705.225 1370125.7 2979812.86 7373669.961 7582997.318 6063365.478 6158852.809 2530854.621 785113.1985 1621357.221 1801158.451 3697607.408 1208045.034 7948906.594 0 0 3096655.128 2173600.365 2136442.66 1370525.775 2156928.354 0 6297206.404 990318.3066 1274579.386 3048602.222 3425420.181 604477.4412 0 1131869.126 0 3894843.385 15741688.31 7554166.855 4558149.964 8945195.414 5096521.037 15856032.02 2234672.977 2819474.471 4627239.031 3007882.712 2674746.768 3929542.418 3181475.551 4734121.832 2173266.724 3535064.583 5659201.183 2300873.683 2365592.821 2128068.196 2181741.326 4718164.602 2770867.975 2178225.208 3777886.877 3529840.311 1772234.153 2139646.89 3236613.567 2377199.317 2283196.9 2491798.56 2155128.428 2204263.161 2197064.948 3438408.466 2536168.31 1938188.674 2394780.461 3122255.924 3394826.624 3739205.414 2346040.794 2183912.661 2742242.213 2986241.921 3092271.201 2022244.373 8774140.062 4138054.833 8491823.375 10481988.35 7175210.621 3676589.37 2431965.638 1456483.361 5439100.259 1982271.864 3338638.987 1669895.458 2382037.12 2586286.818 1967193.341 0 5342813.291 1516901.92 6389219.359 1549138.248 10047970.33 3411911.54 2624085.51 3967028.668 2652122.492 2569446.982 723237.5918 799239.0958 2471603.885 1517378.04 4269987.344 2937588.54 2125429.193 7209492.517 0 7381971.603 4408726.412 1530320.891 4592666.091 1678853.091 5867337.413 3256678.074 4355910.375 1637693.674 1133432.125 2794810.359 2935392.311 1144997.598 5137737.042 6429857.084 3082586.257 7562251.173 9210755.028 4382801.3 1714585.994 1415800.258 1491839.749 1102108.751 2198350.553 4029318.884 2673408.457 3402455.706 0 0 1957334.086 5207928.292 3150391.223 0 0 4245950.499 9291971.417 3314190.623 6372903.242 833170.6919 816572.2214 1456760.189 3331202.799 6658888.912 2968425.463 5571068.012 1208387.455 0 9317221.732 3833108.931 0 3863736.013 2910092.717 9054348.203 6444795.908 1122402.811 3251767.61 1309764.017 1776211.272 1873708.434 1671756.535 771351.6534 0 C11070 MC-7181 2M+Na Unique NA 740.9471 52.5 4 741.0063_25.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9258461.697 0 0 0 0 0 7896392.489 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 668273.7074 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1016231.272 387705.0976 0 0 0 0 0 0 0 1459141.727 0 0 0 0 5849794.886 974474.0749 0 0 0 0 0 0 0 0 0 0 0 0 1282804.899 1321382.144 0 0 0 0 0 0 570796.1619 0 3535998.065 0 0 0 0 0 0 0 0 0 0 0 971242.0511 0 0 569993.7618 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10570620.58 6621854.595 0 313507.5926 390984.1908 462746.0069 0 0 0 0 0 0 0 0 546524.0129 0 0 0 466333.3236 0 623282.9745 0 0 0 0 0 0 0 267603.322 0 0 0 0 0 0 - - - - - 741.0063 25.4 4 741.0254_26.3 0 0 0 0 0 0 0 1008457.199 1243008.717 1623552.561 1142777.447 1451716.791 2565338.889 2645458.306 1506127.144 1938082.567 1263223.461 1284986.231 2080954.835 1203203.116 1031903.621 1428077.997 0 1384545.287 0 0 1031446.852 2645544.671 674283.3316 0 1926268.626 1246016.843 0 1634531.847 1434762.097 0 2327743.39 607252.9114 1570040.78 1146048.098 1181624.302 1599628.169 1044618.316 1103355.656 0 0 0 0 0 0 0 0 0 0 2106035.533 980058.615 0 1116198.527 2527034.872 1285666.797 1226655.763 904699.3368 1687516.705 2109490.497 1156546.115 2233336.03 2836621.717 1046072.62 1581469.466 1646361.099 3055743.102 1628139.375 0 0 1049461.416 1640270.48 1690243.369 1086425.628 1033084.944 510659.966 1770963.838 1134955.919 1813328.082 1155009.12 1535131.979 1792326.849 1470765.625 551152.5364 1276681.496 974602.5762 1240421.873 1403985.607 0 0 0 0 0 0 0 0 0 0 1240122.857 1638560.989 893406.6719 636596.0808 2563261.364 3109423.063 3378419.485 1422801.481 2753352.33 905222.8001 1404089.275 1310371.576 1584818.695 1199436.423 1305401.765 1797397.042 1137295.134 1487546.244 0 0 1166394.026 1586464.673 1755910.167 1353542.137 1200929.232 882374.2685 1766859.183 1116810.217 1088949.501 896181.1975 2227686.822 2280424.19 1150636.921 725882.7807 802257.8482 1620964.113 1377565.478 1615027.864 0 0 0 0 0 0 0 0 0 0 1373236.755 2358591.9 920736.4845 909729.8561 1281468.536 787840.1587 0 0 1575792.598 964570.573 1227300.54 1107348.402 0 1150461.407 2192988.508 1226632.169 1762572.375 0 0 1166983.12 1096889.367 3373880.194 1128588.375 1510541.975 1388262.821 2045384.181 1472161.559 2801001.482 1678250.532 1426615.858 1451482.23 1828164.348 2824427.734 1890743.277 590970.0758 0 0 0 0 0 0 C00447;C11472;C19879 Sedoheptulose 17-bisphosphate;D-Sedoheptulose 17-bisphosphate;D-altro-Heptulose 17-biphosphate;D-glycero-beta-D-manno-Heptose 17-bisphosphate;D-glycero-alpha-D-manno-Heptose 17-bisphosphate 2M+H;2M+H;2M+H Multiple InChIKey=OKHXOUGRECCASI-VVXDDPDLNA-N;NA;NA 741.0254 26.3 4;4;4 741.1498_78.2 0 0 459767.8552 0 219619.1747 585011.6447 0 0 84768.6102 727668.3303 800472.0315 252379.0207 0 625284.1235 1031057.412 1132882.143 0 0 0 0 0 283478.2204 0 0 1238951.274 1055119.004 0 0 624711.0366 213515.6467 0 0 301458.6475 0 0 0 0 0 0 0 204109.7159 239717.9121 601432.8199 174900.2029 1244915.211 955445.7791 238384.0892 0 0 0 0 994739.9849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104039.5681 0 0 2347965.242 0 547993.0642 0 0 0 0 651377.7091 0 0 0 185263.9573 0 0 264670.2469 83205.55012 0 1116834.002 0 0 0 0 0 0 327457.8241 0 0 0 0 0 456363.2143 0 226987.9982 0 636992.1203 133364.8167 0 0 0 0 0 0 0 0 0 0 0 515660.8676 0 84489.98336 452098.9198 0 235791.4635 0 0 0 726672.1295 0 0 0 375072.3132 0 209114.3635 210180.8086 0 0 0 0 281590.1605 1379034.024 0 0 237272.6596 0 0 0 610722.8101 1468559.273 79957.8962 292160.1942 0 0 325761.4244 432662.6665 1165711.404 827810.6527 0 220872.2824 333978.8398 0 0 744187.1429 0 0 0 0 613688.3227 946059.4352 1131128.241 0 650708.3238 244658.5907 0 354818.968 1033860.082 225130.3855 329430.368 505879.9894 240788.4753 112183.8467 0 0 0 C02273;C04354 Digalacturonate;Digalacturonic acid;12-beta-D-Glucuronosyl-D-glucuronate;(1-2)-beta-D-Glucuronosyl-D-glucuronate 2M+H;2M+H Multiple InChIKey=IGSYEZFZPOZFNC-UHFFFAOYNA-N;NA 741.1498 78.2 4;4 741.1784_23.2 0 0 0 0 0 0 0 0 0 200460.4986 287219.5109 0 1193732.602 0 155164.2075 0 0 0 0 592841.5662 0 59457.79802 0 0 0 0 0 752255.7828 0 0 822157.8928 0 0 0 125970.6044 0 0 1680861.422 2783172.792 449595.9254 195076.976 0 0 0 0 0 0 0 0 0 0 0 5017374.375 0 378933.4892 871997.3168 0 0 307108.3056 184598.1944 1732732.786 320331.9226 634323.9683 244002.6464 472095.6515 882720.8432 1563659.099 474601.6615 379209.5558 1730476.017 334236.0087 0 0 0 395070.919 910346.5241 1248971.598 292139.4991 306540.8073 0 441202.8881 314053.5477 425566.9625 387932.6066 514755.2514 282026.7953 583180.357 732629.6348 200348.6021 0 0 459579.0774 0 0 0 0 0 0 0 0 0 0 0 2250564.795 105846.0003 48519.83171 0 881262.5282 337069.0901 0 291411.0043 0 3779305.389 488851.3751 518458.3237 488625.0853 816207.2644 1922669.018 266274.2207 555913.1548 0 0 0 229540.6266 0 601767.0417 319565.184 349051.1675 437928.4372 113489.3707 0 224196.3849 948576.137 180135.5927 606021.4097 2356592.777 565321.9028 297070.4284 140038.3376 307936.3009 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 779524.8165 0 0 0 0 0 81108.6844 1116164.137 1322081.204 0 145360.2229 0 1286030.026 0 636639.6531 0 0 0 0 2321892.488 0 0 0 0 0 860544.2081 0 0 0 0 0 0 0 C10233 Kandelin A-1;Cinchonain-1a-(4beta-8)-catechin M+H Unique NA 741.1784 23.2 3 741.3437_23.1 0 0 0 0 0 0 0 0 0 0 0 78516.02154 0 0 0 0 0 0 1698187.786 0 0 0 2052391.961 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1351159.943 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 798637.3485 0 1781269.398 973153.4891 0 1346414.688 0 340611.2852 0 0 0 1679228.52 0 512955.37 672888.8421 2253706.454 809870.6156 0 0 0 0 606729.7753 1051259.366 691957.2123 0 337898.9277 900025.6363 330146.0274 366834.2087 1264399.536 1071250.085 6940304.32 0 442876.6268 0 964896.2996 553203.9959 2004043.068 0 0 0 0 0 0 0 0 0 0 309766.6225 4538648.994 0 0 0 0 0 466225.1627 0 0 0 0 135451.0625 819805.6289 3442771.416 3591391.308 0 0 0 0 0 0 0 0 0 0 0 0 0 1258622.631 0 0 849117.1736 2650597.019 2479962.486 0 846108.6642 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 955043.7788 0 0 0 0 0 0 0 0 0 5726381.127 0 0 1542104.002 1380775.507 750468.0656 3169703.326 0 0 0 2334744.743 0 0 0 0 0 0 0 0 0 - - - - - 741.3437 23.1 4 741.5129_26.6 0 0 0 0 0 0 1250564.556 1632744.36 2227692.655 1790871.038 2204213.145 2245131.714 3498717.196 4567458.865 2467925.356 3861516.772 2059923.988 2095049.296 2799560.49 2228932.89 1703774.439 2182063.396 0 2379065.723 0 0 1958489.986 3860102.679 1372853.074 0 3228840.174 1958053.658 1370217.69 1885703.595 2915820.167 0 2213792.802 1747480.556 2671011.829 2098842.109 2063504.748 1828837.061 2219709.506 1829120.918 0 0 0 0 0 0 0 0 0 0 3354197.983 880247.2816 0 4170657.921 3012523.777 1488182.858 4091054.262 1502437.053 4158009.523 870440.0722 1223847.308 3333251.668 9232340.266 1445726.107 3112832.491 424943.2753 5326410.689 2533125.726 0 0 1026249.885 2639746.221 2946633.607 4562836.31 1525390.79 367063.6389 3676720.421 1472994.137 5427667.411 2345719.399 2333341.354 2271328.371 1777919.513 1181875.205 1645956.809 1251824.216 1898074.681 2427071.482 0 0 0 0 0 0 0 0 0 0 2579934.704 2238232.989 1234711.45 908772.8075 2363482.849 4072777.418 6959800.004 2297844.146 2545488.183 1185241.754 2284233.652 2271633.949 3764550.652 2093364.092 2642911.39 2795909.871 2776709.302 1844374.087 0 0 1988026.801 2144582.86 2290680.069 3177281.064 1735724.234 1685165.311 3001680.098 2043626.334 1555799.512 1643535.709 4249817.749 3553379.974 1671118.155 1519566.722 1494195.884 1718522.2 2358663.805 2388182.522 0 463350.8634 0 0 0 0 0 0 0 0 2441605.773 1397093.608 0 1455549.359 1985976.415 1231875.757 0 0 2829934.478 1374419.067 1872887.518 1476800.684 0 1667096.406 2646396.6 2032816.884 4075156.33 0 0 2135700.035 1659310.452 5629034.128 2234456.368 2031820.308 1771773.069 3026186.933 2533492.734 6522974.726 2113167.282 3042207.741 2201063.649 2471125.573 1666043.949 1402604.456 1004204.953 0 0 0 0 6244683.514 0 C05814;C15937 2-Octaprenyl-3-methyl-6-methoxy-14-benzoquinone;(3R2S)-Myxol 2-(24-di-O-methyl-alpha-L-fucoside) M+2Na-H;M+H-H2O Multiple NA;NA 741.5129 26.6 4;4 741.6105_27.3 4575909.604 4256419.274 0 0 5942755.946 5783056.41 4734656.777 11668134.66 4903056.203 5575232.901 4623825.078 4205667.402 6701865.146 6929028.124 10580927.78 4949218.035 5688091.217 5012307.154 4656396.579 4789151.86 2977610.643 7352956.751 6154425.794 5057894.809 5376358.84 5617572.773 4792285.45 2404871.297 9327423.475 0 6908694.272 9779328.911 5348125.736 8760348.905 4713339.128 0 4885103.738 4391421.059 5636486.581 6507635.175 5303246.338 3827724.184 7526610.369 8047563.525 5731115.609 5770765.193 0 0 1859159.926 1642230.709 0 0 5301237.499 5529898.463 2098087.685 4808790.704 4293322.127 4868743.059 4034093.276 4302222.834 5520425.625 10078638.46 3538989.051 5146181.71 3055368.211 6016583.503 5511731.053 8288728.079 6366829.648 6417092.675 8348676.551 6233027.474 7070082.599 6532343.97 6214705.705 8997994.549 12286889.51 5285978.312 4063432.441 1504021.058 5402153.17 5667511.39 4820454.012 3730354.095 6320333.363 14261513.59 7043195.7 6145363.355 6185745.48 6848252.899 7267799.973 6167957.981 6697238.268 6338517.6 0 0 1986940.974 2026043.173 0 0 6314127.201 6522907.672 5762252.206 5097800.035 5917399.005 6090545.243 5239303.679 4015824.358 8935577.976 4581498.998 1722420.652 6438215.438 5789407.108 5484879.336 4740043.669 2474529.398 14614526.6 4817935.292 10638475.17 6586544.029 7350921.206 6974078.202 2458776.987 4943827.292 6048649.505 2311702.569 6153141.947 5616652.471 4516618.577 9526897.643 6324847.945 5672211.58 4500345.403 9437728.948 5534253.688 5907927.941 5726433.029 6672982.371 5283927.898 5251926.274 6501861.529 5877177.494 0 0 1710081.837 1493591.734 0 0 5647258.006 5664265.006 4400173.902 6101581.567 5172953.602 5662892.166 10687381.33 6584905.653 0 0 4264294.897 6226135.444 5282112.103 5753028.494 5324634.108 3291899.202 5789619.546 9483853.851 11246925.08 6085224.944 5716971.968 5525795.111 5621414.111 6297843.982 5209543.368 5516303.012 4098269.723 6115547.143 5551645.764 6420006.813 9599308.719 4973903.349 2405642.636 8078259.473 10049139.01 5895721.176 5204047.823 5637713.452 6006938.937 0 0 1328517.669 3692752.146 - - - - - 741.6105 27.3 4 741.7176_23.5 0 0 0 0 0 0 0 0 0 0 0 0 748305.8771 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227983.7563 0 0 0 0 0 0 1456111.439 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323954.2929 0 0 0 0 0 0 0 0 0 0 418442.0576 0 533877.2842 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 712280.2057 0 0 0 0 0 0 0 0 0 0 0 216235.5184 0 0 0 0 2568968.257 413630.3862 0 0 0 0 400997.7493 572212.6446 0 0 0 0 0 0 0 0 0 0 932344.1996 0 0 0 0 0 0 980136.6872 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1312669.92 449302.39 0 880541.82 0 0 0 0 2005512.045 0 746320.499 0 337407.3796 432100.9102 566227.9032 0 0 0 940022.162 0 0 0 0 0 0 0 0 0 - - - - - 741.7176 23.5 4 741.765_68.6 0 0 0 0 1885678.563 0 1251681.129 1776890.813 0 2294985.983 0 5709082.613 1449783.897 461745.6491 1018671.3 1068309.261 0 0 0 0 0 0 1905661.337 471812.0249 925600.0308 1858983.773 1625029.334 0 0 0 0 0 923997.9606 3766290.012 0 0 0 1175472.871 1839922.808 2816314.07 2970767.589 0 830872.0658 0 686468.0964 2815546.993 3371523.4 534052.8005 0 0 0 3287948.822 0 2935113.536 775867.0069 734979.078 281415.2522 877571.3612 690041.7003 1885649.638 3162017.875 1457496.522 3225934.497 897542.9965 637779.9251 1100225.537 3789154.584 2309589.137 7471586.808 1381084.247 0 2078906.365 2783025.14 4663475.23 2737147.497 1773839.636 639812.2387 2855593.874 1250888.158 762716.0845 689326.7158 2013684.196 0 554133.524 3838625.123 2682064.13 3658436.636 2511088.558 3240445.888 0 1468411.62 0 4053637.752 0 1435505.755 952696.4648 3300524.96 1376625.075 0 0 1441485.057 0 690278.5943 2147311.404 1599563.509 1282189.056 4550562.484 2251967.036 4449470.86 0 1744100.557 3005645.914 1952751.735 1922419.26 2280107.89 2014599.066 841211.0864 3694705.771 0 4573858.983 0 3301923.204 1550791.449 351292.2214 0 2397133.671 357456.0341 3022350.682 0 0 1926029.201 0 2154220.888 2520469.671 0 1455052.837 2631976.836 0 3191344.9 6008694.782 0 0 0 0 0 0 0 0 0 2499639.812 3855157.38 4989324.301 2244738.336 2310235.036 3681101.852 1350134.95 6942811.516 4231763.775 0 1109654.745 0 1430680.408 2184083.947 0 3751193.205 0 2714239.362 2027192.283 0 3137083.138 1387525.037 1023635.966 2398915.584 0 2579910.362 0 0 0 586879.2112 0 3331439.781 0 0 0 1823442.053 3067457.998 1909868.467 0 3508384.531 0 2559173.806 - - - - - 741.765 68.6 4 741.8382_108.2 0 0 0 0 0 0 24444.55251 65959.99192 0 0 0 0 0 0 46463.53895 0 33869.88761 34659.4312 0 48157.06009 0 0 0 0 0 0 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416977.9425 1094393.348 3119380.326 1038046.457 735542.417 0 1072652.643 721716.9167 1037338.67 0 422915.7346 422385.3574 264977.5514 253952.7917 0 0 496154.3201 487952.2457 0 0 0 0 0 0 0 0 0 0 186403.7673 474452.5117 1187725.592 0 524479.5157 69739.45764 820055.4369 2468627.424 1790454.398 1263839.239 519983.5126 505521.9399 0 832390.4996 1653362.994 206088.8655 476794.0781 108750.4793 111044.5498 175820.3439 822546.0139 769286.2337 316070.9355 1164987.916 504401.2007 0 87946.68032 1590547.984 294383.8765 668136.3556 541474.0651 935779.4101 584206.0716 158099.2913 0 0 0 0 0 0 0 - - - - - 743.1819 23.8 4 743.3476_23.1 0 0 0 0 0 0 583290.5126 0 682276.2129 0 292693.4248 0 86567.10449 915866.8033 426941.6309 520817.046 0 340156.0057 473774.1176 0 0 0 0 556122.4195 0 0 0 358076.1543 0 0 702079.0549 711381.7635 0 0 853706.7429 0 445471.5679 0 2294632.401 522757.7852 191091.9723 217598.5896 44692.30196 0 0 0 0 0 0 0 0 0 0 0 1132676.785 639123.6146 0 253776.4674 307490.0262 0 2322802.245 0 370439.5424 0 1094741.276 529157.2138 0 386194.6526 376737.7141 456591.0212 333500.3428 821810.579 0 0 0 536492.3129 597012.5103 539421.3647 707608.0759 374285.3501 723449.6843 0 419601.5221 1537076.607 312167.0384 817030.5475 0 0 303265.4991 0 546798.0293 766260.4569 0 0 0 0 0 0 0 0 0 0 0 0 0 1794734.493 0 979595.4683 0 729760.4999 0 1058067.681 1564296.145 0 1683237.861 1091716.8 0 389286.2827 775248.8542 911221.3859 0 0 985486.8028 1124930.23 264116.6005 0 0 0 753988.8927 346926.3979 0 0 589819.5745 805595.3942 1643174.799 0 0 382346.6984 682684.457 894442.216 2708052.769 0 0 0 0 0 0 0 0 0 0 1258166.697 482131.0209 410047.4164 571152.8847 358819.1247 0 0 416467.7401 417649.276 384807.4866 0 0 493615.4746 0 378167.8966 0 0 0 0 112843.4541 281820.7934 0 615007.316 0 477932.3908 439322.6479 2246494.121 0 709596.2768 0 538533.4298 504975.3077 461473.2602 548304.8216 0 0 0 0 0 0 C05322;C09371;C10569;C11250;C16708;C16713 7-O-Acetylsalutaridinol;Salutaridinol acetate;Capaurine;Androcymbine;Demecolcine;Colcemid;Isoandrocymbine;Floramultine 2M+H;2M+H;2M+H;2M+H;2M+H;2M+H Multiple NA;NA;NA;NA;NA;NA 743.3476 23.1 4;4;4;4;4;4 743.5138_25.1 0 0 0 0 0 535534.6072 0 1203248.564 2165588.048 942152.8013 1384944.76 1120156.221 1758605.04 726019.6825 1255545.451 1012492.059 987977.196 682719.9934 1566344.641 1021650.114 495779.4088 765505.5038 0 1243488.642 0 0 841944.7441 1586149.765 744878.3946 7481617.283 1240450.067 1532803.589 0 759552.0114 698202.768 5092436.096 1487637.501 577076.1612 1111722.662 1062893.814 1213009.767 1332889.543 839230.1917 914310.7448 0 0 0 0 0 0 0 0 0 0 2728072.926 484243.8366 0 707500.7494 1020431.673 787109.2814 333734.4912 784493.5108 2206842.461 413805.8263 681692.7229 2906874.835 1734732.089 953937.937 1502695.849 785786.3501 3076143.167 2534249.006 0 0 368543.0756 1659552.924 2525977.063 1437376.814 551834.8141 553490.9858 2451957.553 4960770.503 1907823.213 2743785.382 2201467.704 3069613.214 1169531.712 387631.6811 885648.7148 722176.4262 912445.5962 533885.5232 0 0 0 0 0 0 0 0 0 0 296017.8706 2344254.104 1312564.443 362593.0591 1476494.804 3421812.932 5751717.039 2285927.003 2512931.888 288068.491 965861.1595 1202299.071 1588474.531 1904659.447 1579525.173 1805155.706 807580.7728 1404989.952 0 0 1073443.357 1031413.621 2205629.07 1166282.556 2108085.475 830798.8562 1948361.253 665448.3979 1088793.166 1070296.047 1088384.669 2330337.497 1158545.337 0 0 660813.9798 1783347.582 2283498.273 0 0 0 0 0 0 0 0 0 0 720999.226 634565.3374 428918.6634 689710.0337 1105734.94 695475.9972 5527601.823 6707551.484 1449116.853 1200361.8 913806.8738 1802666.141 0 1128409.038 1612983.825 1201960.205 1216178.078 0 0 1447709.955 927370.3879 1989785.507 1702244.188 1114176.33 1140040.225 1174446.388 985723.2223 2764656.07 682243.3038 1104945.179 1226791.583 2200358.213 1229360.197 475111.6454 403667.8594 0 0 0 0 0 0 C12151 Mycolactone M+H Unique NA 743.5138 25.1 2 743.5763_34.9 2420392.582 3048379.935 3494098.356 3555278.881 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1210838.104 839870.692 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3680293.287 3637388.792 3392169.928 3263770.071 5013348.656 4568202.47 1052696.265 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4308268.256 4294411.346 3338489.517 3228099.369 3950849.648 4139003.208 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3458825.499 3434047.472 3094522.85 3102198.123 2998089.883 3449585.533 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3774712.015 3873698.487 3356190.598 4247149.094 C13875;C13878 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine;1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphonoethanolamine M+H-H2O;M+ACN+H Multiple NA;NA 743.5763 34.9 4;4 743.6799_23 0 0 0 0 0 0 0 0 61529.30646 0 167103.2074 0 1004698.021 408635.6321 1537995.251 0 937336.8678 0 194836.0571 453910.6323 0 0 0 0 0 0 0 694850.1907 0 0 0 0 0 0 589251.4236 0 0 0 1614664.736 0 0 0 0 520460.7006 0 0 0 0 0 0 0 0 0 0 839449.7402 0 0 0 0 0 197644.1528 0 1286725.475 0 413365.5122 341354.5858 0 0 0 1616197.204 0 0 0 0 540057.576 2679688.271 345019.0574 0 354930.3501 0 318668.898 0 232392.7074 185403.7639 1048836.885 1216400.505 654136.0657 131645.2232 142468.4585 333808.3833 0 802574.3754 0 0 0 0 0 0 0 0 0 0 283891.679 265284.8337 0 0 0 275489.7048 320587.6114 681330.6536 239081.6149 0 267360.0464 0 412806.4833 0 0 0 483007.1985 458946.4751 0 0 0 1306426.539 318340.8079 821550.7392 1023752.304 1774349.891 0 0 1253162.347 139784.5257 0 300505.3247 0 3328153.151 306269.5392 741797.2773 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 897517.461 0 0 0 799854.5335 0 0 208470.8415 0 0 0 426891.9395 1153366.44 0 0 61614.6989 56492.23373 2167623.373 1771439.157 868650.2009 0 524585.7718 73361.82167 334057.33 0 665719.5656 480868.7711 558961.4387 0 141585.1991 0 0 0 0 0 0 0 - - - - - 743.6799 23 4 743.7616_94.5 10891475.62 0 0 0 0 0 0 0 0 0 5215179.456 0 9678702.795 0 0 2818875.173 0 0 0 0 0 0 0 0 0 0 0 2000939.26 0 0 0 0 0 0 4811662.45 13145999.63 0 0 0 4612486.807 0 0 0 7061280.451 0 0 0 0 0 2496752.501 5734635.764 5625296.579 797936.9709 780581.9996 1269894.359 914383.7034 1040806.23 889864.2073 943208.7948 796250.2096 912681.533 828087.6051 5156489.819 985287.1643 797336.0151 865542.5213 799328.4504 740833.9911 1426938.393 765781.0007 888788.4356 783845.8666 832908.8684 835450.6568 747828.6572 824864.9485 898814.0402 835392.9622 915388.5215 886532.9702 801543.422 883935.6373 722931.1001 694768.2426 860117.4354 3233733.344 776448.4131 1295775.591 826105.562 755643.5904 849670.0509 815084.2773 2300031.412 1372338.141 21117330.27 27407499.12 4848042.922 320261.0446 1564214.987 5508984.319 166453.1304 169854.9424 94864.56102 230878.7296 1963228.182 181477.8752 0 195317.003 297181.9699 9434940.175 3646414.536 259356.1354 248772.5949 2408608.806 230261.5127 170517.134 243278.2121 103511.0214 2273274.909 201229.2672 307792.4049 225362.8764 1022364.112 135095.0779 571978.4039 6965847.121 381688.7009 5953653.03 1999896.424 2983804.761 16614614.12 116615.1843 107689.835 318197.1762 326115.4517 206350.5174 858248.156 125531.0414 93259.48074 12811666.13 3771617.578 1680939.264 5789535.04 0 3692718.684 0 13029674.1 22828586.21 0 0 2260256.522 0 0 0 1705668.29 2784437.076 0 0 0 2521986.374 1832010.834 3569177.91 0 2995892.982 10950537.08 2022839.031 0 0 0 0 1454399.973 1196068.417 0 3481142.121 5081378.385 904641.9485 3044741.802 0 0 2385221.711 0 4091448.465 942905.7635 1870860.544 2751200.421 2413966.852 932152.9122 5090542.703 0 0 0 - - - - - 743.7616 94.5 4 743.8461_25.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6481317.277 0 643424.9689 0 0 0 6567676.932 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1026972.053 1500207.202 925037.6465 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 997383.4132 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 383882.6556 0 0 0 0 0 745907.2921 0 0 0 0 0 0 0 0 0 0 2308467.214 0 0 0 0 0 0 0 0 0 0 0 0 779241.7359 3803404.298 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4389132.032 0 0 0 0 3809275.785 6974732.277 0 0 0 0 0 0 0 0 4544927.146 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 743.8461 25.4 4 743.8637_65.4 4970479.852 2935548.081 2394551.751 0 2847025.623 2270141.132 16564085.91 0 2106789.614 2696974.864 2000570.365 2017077.482 2744673.59 2470031.979 2474817.549 2748559.411 2209385.06 2746367.92 2212531.598 13231614.43 2929172.833 0 2256466.08 3265921.691 2340023.38 2992325.05 5886520.974 3001426.936 3546648.367 4402088.974 2756383.767 2493985.412 3074689.833 0 3204477.241 3500306.371 3055190.184 2590973.834 1750984.264 2378291.147 5636887.844 3373743.409 3184937.282 10028428.8 2845026.898 1993952.996 1708466.46 2491516.528 1522044.333 1420521.829 4182775.273 0 2600593.007 3102069.799 4026999.359 3456124.11 2837614.237 3707402.343 3410426.923 1648138.184 5168564.879 3525183.138 5357772.742 3321530.01 7982638.527 3723048.903 1817473.203 4375387.767 2480729.6 2788390.139 2706172.165 2590475.134 1691561.788 3204453.269 1711076.329 2248725.944 3030784.13 3451997.455 8112807.576 4519497.368 11779342.2 8243348.552 1568523.538 2766065.954 1626658.303 3711993.826 3231868.726 1972314.209 9236548.313 1492485.863 3728874.017 2843335.618 2131883.586 2372235.751 2066975.014 1056626.539 1835859.815 2861228.458 0 0 3146982.444 2105248.48 1522762.853 2357843.336 1741884.815 10605212.55 9953197.328 1903938.017 2415416.745 3895214.526 4288695.702 4983742.576 4372619.484 3209153.753 1930524.35 3240001.488 2110896.64 3044512.04 2173712.334 2421484.696 10467197.93 1969844.325 2077743.194 3284078.695 2303371.711 1202750.484 2932919.133 4020104.911 3464696.745 3879221.923 3946201.42 4835256.325 6119328.893 2528930.262 1231866.142 2653165.877 2814106.693 3232868.579 2764997.488 5755773.951 3529711.341 4193576.334 5866261.92 2552316.232 1157360.991 2867458.973 3244694.39 2447014.845 2836627.495 2246818.15 2738994.554 1527771.347 2876331.247 4274643.537 3843213.129 4313358.369 4836928.148 4375336.314 17351501.71 4655852.303 1943862.933 3791605.705 3698660.979 2496636.672 4421903.476 2622136.053 1788490.616 2693851.955 2043381.933 2263930.566 3402916.91 4190069.947 4253052.756 3139114.752 4883577.396 6799480.051 4531070.805 2827009.76 593748.1226 2926040.116 2587662.159 4350118.199 3891260.87 4348264.458 3359746.119 4773682.058 3234207.094 2013786.282 816153.7286 2089925.394 1660562.024 C18413 Tralomethrin M+2ACN+H Unique NA 743.8637 65.4 4 743.9063_55.9 17639440.58 0 0 0 9102864.541 0 3017782.305 15076085.46 3258658.747 3664228.626 3979852.142 2858884.78 0 1144904.465 0 0 2356071.448 1769828.288 3391471.119 0 5384889.321 0 0 6813551.901 0 8385035.984 5914891.053 0 0 0 0 4310052.438 0 0 6167145.212 5068787.806 6709925.791 3912336.91 955950.3881 1628118.409 754686.6016 0 0 9537925.816 0 0 7850537.973 0 0 4779444.551 12747142.03 7698594.72 2649458.333 3094908.161 0 0 2188987.467 0 3354376.468 2391443.019 0 11672688.08 3408102.943 4401873.703 3353663.62 0 2378302.136 2832876.02 5627814.395 2045609.299 2916768.091 1449846.522 2269017.645 3683627.592 1874050.266 4441347.207 1918328.358 4610892.342 9178148.619 1517891.157 0 7608136.944 2294911.015 0 1559839.498 0 8275656.924 1518607.246 4857170.407 2946981.801 1911435.957 4237319.127 1353870.562 1865666.107 3578025.131 5283124.797 23199155.17 4905589.202 5312785.343 5291043.096 0 2559570.648 4458703.841 1037306.343 842006.5003 11251599.09 8080049.842 803144.42 2742009.677 0 3448298.246 5401953.796 2564796.144 1791397.479 4643275.371 1450959.234 2130060.249 6053012.52 3973793.19 4151765.353 922747.619 1288701.576 5326720.32 4502141.246 3090178.769 1795957.365 3573331.507 8565937.005 0 0 0 5391021.303 0 3820686.567 2073328.389 2300119.965 4989676.9 2228175.171 0 1265630.618 3405742.983 5012789.351 8673741.587 0 23115179.28 17448561.11 0 0 8925642.861 4083697.519 5452445.49 3398544.31 1608608.445 0 8557273.874 9105520.414 5733732.9 0 3523366.596 5860447.705 4283811.161 7279172.595 0 1676572.532 7307271.25 2242509.846 2337206.156 0 0 3820954.903 3007011.006 9451851.497 0 1773591.442 2360024.678 0 0 1679397.496 0 3064547.676 2146682.657 11838469.12 3784880.929 17454700.85 0 9767420.276 4632407.909 0 10617729.52 3243752.06 1581145.002 - - - - - 743.9063 55.9 4 744.0147_23.7 0 0 0 0 0 0 0 0 0 0 0 0 0 406679.6205 0 1407787.982 0 850625.1129 0 0 0 0 0 0 0 0 0 0 0 0 534816.8645 0 0 881358.6707 0 0 0 0 0 0 405021.2313 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 407613.65 0 0 650154.8503 1002452.194 0 0 0 1685767.309 0 0 0 1601746.272 3980002.532 409698.356 0 0 60944.94644 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 983203.6829 0 0 0 0 449747.3987 0 0 0 0 0 1365796.185 400074.0801 1139287.479 822174.3664 0 0 0 1798995.164 330175.0535 0 0 0 316678.0009 0 0 0 1381115.191 606298.8521 1397995.209 4627947.621 0 0 0 4524967.861 0 0 0 0 0 0 0 0 0 0 0 0 0 54959.30192 0 0 0 0 0 0 0 0 419026.5165 0 441840.2827 0 602620.4646 0 0 0 596018.6788 0 1949723.509 0 870437.0992 0 1609839.027 0 959916.2079 387120.5429 912032.1562 0 2107896.743 993280.8812 0 0 0 0 0 0 0 0 - - - - - 744.0147 23.7 4 744.451_43.9 0 3968243.264 6469543.13 8546295.415 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5923406.613 0 3842458.312 0 0 0 0 0 0 0 0 0 7511191.125 0 0 0 1282742.088 2417127.548 0 2020005.391 0 0 0 0 0 0 0 6298955.7 9377686.291 4129129.732 5353864.07 8729241.897 7907647.359 3250372.137 0 1471305.352 0 3253904.363 572923.8577 2062102.007 1669712.304 0 0 0 1658656.637 509367.7819 2714930.618 1756532.127 0 0 0 0 7220101.623 0 448253.4028 0 4073745.992 1143725.128 0 0 0 2545520.451 1342523.34 0 0 0 0 2757241.131 0 0 0 0 0 996065.8761 0 11082473.46 6749344.202 4703845.437 3901163.752 7376792.396 4656480.662 1725815.813 1587264.237 0 0 0 2359245.992 0 0 0 0 0 0 3819623.528 0 0 0 2694000.139 4027459.593 3793793.4 2797164.522 0 647707.1508 0 0 0 0 0 0 0 0 0 0 0 0 0 2062110.684 0 0 2985915.912 3479526.527 1353446.031 0 7307958.45 5949978.521 3751198.152 3880279.03 6092987.18 8901138.273 0 548695.718 0 0 0 0 0 0 0 0 0 0 1981549.656 0 879616.6443 0 0 0 747591.5089 594252.6127 0 0 1662922.24 0 0 0 0 0 0 1465966.459 0 0 0 0 0 0 3643035.908 0 3428333.897 8160955.531 7991587.393 3902683.009 0 C18191 13-Sophorosyloxydocosanoic acid M+ACN+Na Unique NA 744.451 43.9 4 744.5122_28.4 0 0 0 0 0 0 0 0 0 0 0 1453181.513 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8067341.014 863178.966 6371079.612 0 0 0 0 0 0 0 1041184.546 0 0 0 0 994181.6779 432054.0633 0 0 0 0 0 0 0 0 0 0 1564525.439 1387949.805 0 10831699.24 0 0 1786951.132 0 0 0 0 0 2099062.311 1757960.618 0 0 0 0 0 0 0 1168084.819 2972001.455 0 0 0 1808244.623 0 0 0 0 0 0 0 2019983.828 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7974373.75 0 983914.898 0 3639898.043 0 3185437.071 0 1901239.637 0 0 0 0 0 0 304040.5802 0 0 0 0 0 4464169.829 0 3857783.334 0 4292267.616 2809579.817 0 0 0 0 3725440.612 0 0 0 0 0 0 0 0 0 0 1050779.162 0 0 849082.2332 0 933872.5253 8967465.696 4172983.494 0 1526326.827 1428997.124 0 2687465.115 3840162.85 15502598.94 0 0 0 0 1445018.685 1015929.198 0 0 0 0 0 0 1536774.651 0 0 0 2206499.093 0 964311.9889 559100.7887 0 0 0 0 0 0 C20096 Pseudoargiopinin I M+H Unique NA 744.5122 28.4 3 744.5407_53.2 0 9567420.907 9591657.45 8299097.344 9247148.508 8997281.856 9495954.688 10029620.49 11542329.93 8485109.044 10622540.84 10307180.41 9495173.396 10153656.16 12183403.67 8413101.881 10235157.89 10507219.36 12216409.62 10270405.54 9912158.2 9016509.414 9130565.555 15959064.98 9832042.817 9784967.696 9513842.078 0 9396807.328 10855221.67 7455964.465 10182326.04 11707237.86 10373145.85 10204168.91 9881450.976 9871537.762 11987214.93 9961900.239 7733654.168 10296415.72 10284633.14 9436356.458 12862892.8 8581034.738 9955891.418 14980569.38 13220097.47 30173606.22 19026567.57 18713538.28 23227692.23 8963158.674 10077096.52 10854704.12 12638379.66 12664466.62 14482703.52 11699311.77 8351650.524 11467918.21 12109110.69 11426784.28 16285580.27 10079542.32 8463906.305 10187973.24 8839517.326 6618486.193 9629563.916 7637559.147 9586862.944 10134212.34 7547659.036 8047290.689 8005177.356 9520618.962 7362925.012 9394210.759 7750512.776 7838042.158 10430489.53 8245917.416 7604941.203 12650376.58 11403432.99 8817609.144 8334435.556 10196642.69 9385157.035 8272310.041 10714706.6 8261960.017 9256754.268 15892510.99 17826831.86 18127791.45 23049720.49 12296954.99 11790038.79 5739527.864 6727320.173 7959638.328 16206611.55 7685880.53 13991494.99 5112546.121 15838921.3 14614090.76 5358121.731 13792739.64 11662317.69 9153074.927 12211676.04 10205686.18 10267001.43 9138732.149 12174956.94 10656609.51 16279039.78 5811354.645 8514033.61 8166285.654 11117589.13 7634495.713 6928639.098 9458476.501 9527593.047 10501867.03 8810825.63 11105094.2 9574561.355 11850840.96 9894425.073 10303033.95 9594191.128 11227704.34 9897061.746 10132464.03 11444756.32 9186344.011 8932340.671 12831627.74 16119084.56 20069702.78 15194836.14 14967959 9668268.391 7569119.103 8176275.754 9883876.565 9962986.101 12615518.26 10902281.76 10465096.17 8605859.248 9454282.155 9598576.34 9331417.007 6812920.105 7433045.583 9760603.583 21210523.29 18234579.18 23143871.74 8874725.118 9799127.091 7902139.574 7459808.303 15308865.08 7345954.018 8615903.494 8676180.184 9757388.515 11274842.74 10126044.6 8635474.383 9210973.393 12725004.63 10661435.77 7098970.2 10267463.33 6966445.596 9830120.372 9748107.48 6959315.622 8762895.146 13429922.64 7369037.133 20522456.57 21594228.01 - - - - - 744.5407 53.2 4 744.5553_36.7 0 9653841.874 0 0 0 0 0 0 0 0 0 0 0 0 0 5982657.522 0 0 0 0 0 0 0 7872196.704 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12659614.22 9504560.309 0 10807287.05 11639041.45 12272097.56 0 0 0 0 0 0 0 0 0 0 1616065.355 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11026357.66 8164451.932 13159129.23 8317418.027 6716873.166 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7647490.118 9483974.536 14986107.63 11795874.53 6626501.009 8075731.292 0 0 0 0 6815270.515 0 0 0 0 0 0 0 0 0 8316754.445 4859901.326 6799727.221 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7547083.457 20781420.8 14034395.51 10105210.6 - - - - - 744.5553 36.7 4 744.5777_26.7 0 0 0 0 3047633.55 2867280.217 2852790.236 0 0 1518031.225 0 0 0 0 0 1305959.393 0 1505660.015 0 1342294.126 0 0 1771279.99 0 1620658.091 1460889.448 0 0 1168093.143 0 0 0 0 0 0 0 0 0 0 1200157.983 0 0 0 0 1221367.86 1179247.481 0 0 0 0 0 0 1720875.257 1533794.003 1264280.04 0 765228.7545 0 0 0 0 4990404.031 1842221.79 0 0 0 0 0 4450824.607 1535811.537 1929961.09 1415556.36 1262756.924 0 0 1258965 0 0 0 0 0 0 0 0 1487377.324 1443538.286 1457246.805 1122486.322 946706.3844 0 0 1013900.604 1677831.976 0 0 0 0 0 0 0 0 0 1487376.969 0 0 0 0 0 0 0 0 1250077.319 0 1202390.8 0 0 0 0 755320.9859 1312077.149 0 2108566.579 0 0 0 0 0 1552448.983 0 0 1326018.209 0 1363329.734 0 0 5187242.466 0 1391402.64 0 0 3509730.51 1224137.219 0 0 0 0 0 0 1012228.424 0 0 1313436.295 0 0 1480670.041 1552274.13 1678724.192 0 0 0 0 0 0 0 0 0 0 0 1071677.981 0 0 0 5252243.777 0 0 0 0 1252273.741 0 0 0 0 1614235.845 0 1356377.204 1563019.65 1738217.176 0 0 0 0 C02681 Ecdysone palmitate;Ecdysone 3-palmitate M+ACN+H Unique NA 744.5777 26.7 4 744.5867_31.3 28367055.1 26770558.03 38703873.04 39098692.17 10133957.71 8882852.75 8306168.582 7463643.01 8209824.973 3058013.169 5112544.232 7633628.476 5837600.104 6158991.08 5613036.351 6766085.523 7199496.171 4375185.783 3610916.404 6394940.244 6209689.667 3780151.125 5487778.627 10188349.64 7062573.852 7282404.712 6612174.902 0 4681297.626 0 8369526.459 7791876.104 5096608.341 9069459.605 3568244.462 0 7313082.812 0 7546284.072 8156342.556 6948686.821 3908128.011 4761656.322 5560045.779 6258892.558 6468616.752 29247343.45 26407888.13 32521813.12 22193658.18 37506362.18 34112591.56 9032443.024 10540277.65 242838.201 4790069.845 5221970.324 5834416.878 3736779.089 9019392.689 11000271.43 9283062.871 11811997.67 7871784.171 4288719.358 7921137.385 5707781.508 0 5564100.793 6251547.106 1020322.373 4400804.439 8019396.585 10322293.18 5902556.861 10111957.42 7204969.944 12094647.79 5728894.099 8253538.644 9832380.249 8555529.906 5371898.82 8391250.789 7373082.955 3800937.86 7595774.265 4132583.664 6275084.949 3395953.369 8862010.684 8044782.992 9081539.346 11124626.03 45336739.55 33492323.41 25158986.42 22600201.4 38144792.02 40518841.4 8555708.658 8899121.706 5517835.548 0 0 6074409.004 0 6702569.255 7012540.944 17829154.93 9794341.421 7266161.201 3408920.739 3223061.634 2585492.282 5494463.064 5021418.578 3955727.047 4457407.529 7241971.574 7895509.185 10416724.63 0 10455769.09 10143774.31 2397438.508 4279520.366 10805350.36 10882135.82 0 5682012.542 9082593.038 7820216.256 2068579.751 11529901.84 10026334 1732918.8 8545041.302 5683510.993 7205363.637 8957590.66 8469538.94 31580845.46 32690612.11 24927814.4 19949551.47 29612077.47 29387598.2 7610009.976 9411184.495 5805514.595 4135491.108 6334701.484 5445901.059 6983730.619 7175236.564 3082847.023 0 12617600.33 5484957.585 4554115.27 3621982.509 3699341.987 0 0 6394029.021 3982221.82 6541927.296 8186167.931 5606971.076 4472037.188 0 9411611.387 6356442.281 9013162.818 4651718.935 4710952.012 3328674.88 0 4281666.107 0 8260491.844 7967061.398 7189541.636 6551431.95 6321671.337 9077367.032 28972949.22 29543236.46 18099576.08 42889051.46 C17569 Ubiquinone-8;Coenzyme Q8 M+NH4 Unique NA 744.5867 31.3 4 744.6476_57.9 0 0 0 0 0 0 754749.4997 0 0 0 0 0 0 0 938916.0423 0 0 0 2843321.265 1149544.787 0 1396159.013 0 0 0 0 0 1503641.227 0 0 0 0 0 0 1092375.572 539244.3904 0 0 0 0 0 0 0 916615.3535 0 0 0 0 0 0 0 0 0 0 1163798.311 0 1076930.716 0 0 1540626.626 0 0 0 0 514281.9406 0 0 1054468.619 0 2091449.828 0 0 0 0 0 952543.9463 0 427825.1224 627919.8965 0 0 0 0 915735.6707 0 1059300.767 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1899611.429 0 0 3577004.131 0 0 0 840886.2044 1186675.604 0 0 798621.9078 0 0 716858.5744 3084711.894 0 0 2116646.829 921544.0695 0 679533.6041 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386490.1644 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C18107;C18108;C18109;C18110 123478-Hexachlorodibenzofuran;123478-HxCDF;PCDF 118;123789-Hexachlorodibenzofuran;123789-HxCDF;PCDF 124;123678-Hexachlorodibenzofuran;123678-HxCDF;PCDF 121;234678-Hexachlorodibenzofuran;234678-HxCDF;PCDF 130 2M+H;2M+H;2M+H;2M+H Multiple NA;NA;NA;NA 744.6476 57.9 4;4;4;4 744.7575_67.8 0 0 0 0 875317.5923 637882.2067 0 137610.8396 2920798.468 1180594.556 1525405.098 2178299.616 0 558395.9275 0 1168055.973 0 162273.3336 1387625.584 1610231.18 242302.6183 1722162.044 625554.2979 1090275.612 509954.1892 578569.9707 1311387.2 349719.3159 694605.0279 1242515.494 1068031.916 525595.273 1972345.698 1423507.968 1073506.728 604535.0847 866389.8976 3571199.512 1185082.265 773455.5751 1474944.645 1522579.293 2009738.41 682455.6482 515342.9512 344029.626 0 0 0 0 0 0 757861.2822 561158.1254 2901256.216 773682.8282 1013829.922 2493079.476 720003.6807 785906.298 621686.0403 1221509.804 1107628.035 1973018.19 3034975.43 412969.7657 274918.0044 1290223.519 1012168.557 1274680.521 941206.2851 1449169.608 83269.0592 320866.9551 1269566.438 982562.71 615739.5134 452978.2728 606092.1356 2020628.826 1491284.196 711879.9943 1267995.361 1509314.919 1972892.363 612956.5913 1570131.948 477877.2931 489234.3814 933016.3234 1698149.565 996102.0805 387067.6512 572616.3876 0 0 0 0 300770.9167 0 411373.8816 642346.4759 1234535.048 639724.8194 752863.5409 1176042.639 1073111.491 858081.2219 1128378.826 772022.9531 0 714715.2123 1611567.19 800594.8355 738724.4607 641502.4733 639876.4074 1203390.082 863927.9526 986516.6339 481186.9757 812492.2072 1349417.194 1203551.939 5130824.422 1076525.969 1052860.32 752250.9952 1257354.738 735997.8337 1207840.248 957653.6374 787730.398 1117322.686 946925.4489 566755.2731 1001555.462 1209782.856 867522.3798 0 676478.8649 476171.8597 0 942023.1274 0 0 0 0 645862.9359 678891.892 897195.6668 776549.019 749770.1878 802213.2767 766617.9057 1067995.183 1147991.251 6325369.89 878670.7542 776286.5423 1026260.621 1049431.949 1104955.52 1070187.533 0 984126.9562 717748.2452 591257.9793 610937.0928 1220191.946 854773.2881 963209.4882 858924.1436 794122.331 773527.434 3014232.983 1001661.403 0 858928.716 848379.5685 1034543.607 970731.7163 0 1449640.803 781374.0836 733158.7098 771415.2094 0 0 0 1382370.228 - - - - - 744.7575 67.8 4 744.7992_103.7 42127.71072 0 0 0 0 0 137843.6169 73434.36519 0 0 0 0 0 0 630570.2179 0 72763.55219 131468.002 139273.7931 98788.63863 22515.46639 0 14844.66921 59017.30727 0 0 99876.17973 17883.38701 20667.83923 0 0 51930.03787 0 0 113182.5651 0 0 0 99337.28848 0 14967.19378 0 0 552445.0813 0 0 0 0 0 0 0 0 214965.6035 274455.6061 152679.3914 438340.618 290045.3215 326943.709 115314.7695 122403.6891 863268.2391 246645.7972 0 68447.02751 1806897.086 402711.4023 190667.123 0 67132.94883 0 278161.5315 0 248574.0041 343172.1017 21819.98705 0 151750.1159 416077.5225 380324.3634 64679.03063 120494.443 49861.51609 0 0 103379.2866 0 0 130228.2852 100325.4108 0 76766.59859 0 0 0 0 0 0 1833717.672 50561.03688 0 148627.8749 141080.4745 54947.66836 183028.6428 0 98844.08254 102299.3458 101707.9629 174264.0448 0 54199.29022 125808.4982 0 0 162213.1501 134167.4397 131081.349 85130.77133 72153.98097 131877.3844 131845.6889 182140.9414 57753.74437 85407.4797 0 57658.99997 91714.99403 0 0 53213.88006 0 75883.10229 0 104738.5295 0 71033.00993 179267.142 73592.8189 0 827750.029 0 0 134922.5446 56556.955 291541.5355 0 0 0 355732.3996 646186.7975 0 927525.3314 287569.4557 375397.4548 0 0 0 0 0 0 0 0 0 0 0 0 48760.26394 346210.1424 360173.524 0 0 0 182439.3229 0 248694.4085 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 744.7992 103.7 4 744.8473_65.7 6889611.34 14873267.7 8416185.486 9951229.572 2073265.38 2227633.254 1222523.516 1170111.816 884128.046 981609.4509 902815.4157 0 2505830.553 0 2076212.675 576545.4068 0 655807.871 1599899.518 0 0 0 2745549.66 760772.836 0 2179996.946 0 2135553.383 0 0 0 1634654.635 0 1461384.084 0 0 0 2107524.347 1137926.129 2679133.669 1659433.061 0 473579.1707 0 1785522.949 1657875.982 9413201.804 6524656.578 12813656.35 14564831.1 11329104.43 10187643.42 3133289.019 1925962.2 3225872.95 2634762.513 0 3151387.729 1060605.43 372305.5184 0 0 1889305.736 852729.4462 1398836.262 1001392.447 359170.4514 1037690.075 1252891.789 2706389.209 1259823.868 0 2337181.938 1647377.423 267448.4253 2086304.847 1730988.629 805653.6798 0 873623.4978 0 3850729.931 0 1994604.742 2977956.066 757039.7847 1931591.198 949358.3793 894042.848 0 1337732.945 694093.4768 1456761.822 1606647.036 5060501.362 9162130.052 10636544.92 11397584.74 12708782.62 8785851.319 1548720.053 2214330.514 823651.3255 754615.153 1267247.16 546571.9497 0 531358.8294 0 584838.2734 2273542.3 2126633.27 266848.1555 0 0 1373603.102 760198.3414 0 252265.2803 0 2321015.227 556448.1638 3715421.882 3799516.878 1696808.271 256243.1834 0 2354119.119 1271618.521 2090523.547 1365773.701 1289346.094 0 1268569.369 988408.2018 376274.02 905468.8534 1205456.037 1534533.801 2468220.786 1580799.648 448585.8452 8568961.935 6275606.75 11852126.38 10082134.52 10442602.23 10217837.16 1121308.379 1169779.604 836820.2445 0 1636992.513 995553.9661 609227.4531 0 0 1203152.808 0 1487371.259 815030.576 896843.7323 855727.3813 0 0 0 0 673585.5431 688205.8652 1217231.832 1471109.649 982307.3572 0 0 1203580.259 914382.0752 593739.578 675856.1494 1897406.317 919524.1446 714022.3285 1763256.424 795761.6952 1453174.249 0 1034404.806 1965329.842 9205728.284 5917336.253 12997486.18 7380297.162 - - - - - 744.8473 65.7 4 744.8487_11 83725.10741 89050.02011 408839.991 65368.88194 155288.1102 119698.0491 101385.1639 218281.6218 223282.1014 156311.9318 209381.6299 178345.6434 0 169066.6097 278429.5333 174588.7826 0 145457.2926 200987.1097 0 0 253370.2975 109088.5921 217508.307 0 185520.0723 220091.2649 214330.225 138554.4216 161682.5376 0 0 163933.0134 0 196571.105 0 0 142079.1022 207500.7849 221539.6976 134548.2922 156964.6367 190899.2223 135205.4549 209021.9054 67927.4454 170152.0983 191969.1084 103449.1527 96989.37717 99222.63821 172226.9199 152334.7884 162804.3725 221643.2942 186096.7013 258767.3493 0 214718.3083 297182.15 0 309249.7877 214162.3389 251190.2136 154486.7262 140875.2504 163781.8152 236883.0592 221095.9263 210160.2975 238320.0303 0 201975.5835 232874.5016 167554.7439 254785.6387 148409.1179 0 199373.2401 138568.4857 202877.9586 202393.929 0 302015.6692 0 265120.7267 218128.671 216315.5799 0 223325.5382 251925.7718 250355.0865 124690.3635 222136.7073 159035.3535 109511.5909 147358.6929 144489.9962 0 91908.42498 213983.7321 170259.4934 200241.6361 245967.7955 203654.6679 126995.4414 138755.1019 151714.4234 263169.1105 358455.9182 0 152277.3283 188708.3403 201132.6616 221809.0723 195065.7978 277924.6759 272443.5699 225282.2436 216969.293 110370.9837 237681.3063 245159.2813 203982.7886 126570.3761 199837.0181 237881.2097 225132.1356 0 0 181539.4819 412744.0054 203521.6396 234665.4351 180855.5765 202203.1431 220511.2638 237235.3124 0 221877.3907 140644.4417 197483.4021 28616.26516 142946.5783 123240.096 129428.9104 57552.88231 50948.07039 115137.9828 185615.2446 152596.2962 166652.9602 196975.4643 212239.7924 428966.7855 148662.0886 0 208134.9273 221247.7222 344646.9624 222858.0356 188287.8366 131531.0352 135243.4733 196590.7042 204908.9055 0 148511.3081 207417.9389 193905.6182 0 210951.2009 0 237009.8248 196975.7483 230742.4943 207748.1795 212990.0036 238469.3576 218934.7602 213833.0684 292014.7609 170982.7183 176961.6916 188437.9073 204619.8385 87081.44601 55349.95321 105048.4653 145947.7551 45260.71966 - - - - - 744.8487 11 4 744.8688_66.8 1678955.887 2799352.119 0 0 975575.6601 1057518.96 2025455.782 1603696.074 1125734.54 2054885.51 1251074.991 1832504.689 1055995.886 4358358.367 972109.0159 1073959.712 348145.7419 1536958.264 2648561.512 0 2135261.274 381001.7192 628977.4433 586672.2097 2162166.899 714112.6199 1600868.45 655912.242 2729223.825 0 0 2356433.342 511708.2031 1698752.619 789309.3164 0 289093.8509 332585.3961 336068.1701 1638580.198 3002482.236 3037588.811 505185.3129 1816414.585 865972.8426 715783.5267 0 0 0 5380792.011 1499209.792 2982809.585 1033931.278 994929.8037 1127771.495 448436.2792 3145907.752 712291.9659 1141232.128 1022861.663 0 1064030.323 0 1305807.466 1415869.563 0 2129845.083 1020462.369 0 842818.4974 1062683.787 0 540501.4088 753325.2637 2327445.039 745045.4648 1596402.753 2635810.507 2455045.406 0 949918.7661 427078.8825 0 918408.5572 4630694.681 1549121.48 1283835.714 577655.2873 1234666.256 888508.9112 362216.5827 1550019.959 798112.0757 687013.1815 1523928.997 3719077.038 0 4544181.701 2920291.414 2142627.69 543834.6348 672856.7271 1296272.56 1190432.674 1687952.834 516632.2238 0 0 2492744.686 1044684.384 0 0 1734274.867 414594.7708 1268914.598 747321.6208 1419328.47 2365839.043 1288047.394 2473476.973 746195.3033 1575338.059 1474330.418 1956579.103 1085075.314 687461.3965 1304287.573 1429947.22 0 0 1831408.331 1244189.577 2075500.844 1066235.049 1208661.051 1220167.077 1162213.149 723220.3927 675316.0232 510340.3369 741837.9653 515504.6364 4361331.12 5722265.455 2260503.904 4896949.759 0 0 654704.4213 1183990.605 692382.8675 1760834.949 466025.6525 521834.9043 1093899.083 2058620.954 775155.0199 3625917.844 1486373.301 0 385236.9935 664814.4237 2915260.936 1278790.564 2268588.111 0 0 1063740.092 503934.3862 1408575.36 1719508.333 464302.2709 318944.3715 2112450.677 794482.1884 460681.093 393235.1455 792033.5896 0 1571080.247 205347.2824 596890.3463 404011.0942 554673.1584 1055798.757 1007925.178 708760.0898 5589411.306 3017003.877 5026089.75 2433390.588 - - - - - 744.8688 66.8 4 744.9034_60.4 1457625.167 0 0 0 5651998.934 5537339.471 3611460.494 3492076.587 3504234.709 2857010.669 3098106.958 2090279.518 3723723.033 6042545.251 3539038.328 4719042.156 5530711.242 4065520.343 3829082.598 6120881.568 2022495.521 6108336.958 3469172.583 3920008.095 6157439.025 6383778.748 5601935.423 1920082.048 5415228.822 5097541.141 5167097.441 3908876.043 5729062.134 6441673.247 4686545.684 6592964.663 4288114.893 5403908.302 4078036.3 4813414.524 5925801.812 8117304.394 5407537.274 5785834.1 5907057.484 6620683.525 0 0 0 0 0 0 3580703.412 3617893.005 4616037.771 2833987.183 2978592.753 3567779.222 4211467.602 1824729.581 4086616.603 4192126.678 6453863.188 6209590.734 4929065.557 3862696.942 2820106.739 2758339.598 2697237.072 3912633.449 5668289.224 8570356.974 3949129.923 4001863.235 4623385.035 4308229.924 6245328.741 3409051.625 5007246.118 4938119.894 6598763.176 4659729.954 5043032.441 5131418.25 8803401.883 3633845.157 4942497.942 5876081.541 4587191.669 6158230.102 6496065.202 5472624.394 6076680.582 5750640.314 0 0 0 0 0 0 3352659.805 3098900.384 3499500.247 5472737.659 6524193.354 5739468.004 3061005.473 7076231.127 4924955.011 0 10162512.32 2867854.71 7523540.065 3469773.951 3280273.309 4753522.347 4721101.738 3074405.47 3827235.887 6267853.85 3150273.208 3378202.899 4180446.928 6361406.327 3986683.051 4542984.764 3867789.502 7014635.988 5392244.953 3622406.709 5025045.129 4958089.921 5749542.946 4895354.582 4976272.836 4419178.905 3399770.805 5568255.694 4133695.193 7987879.377 5209817.854 5062742.25 0 0 0 0 0 0 3728825.917 3782061.941 5953099.387 4373409.855 3158550.477 3646853.02 4142059.011 6023963.977 7373442.02 5744587.319 2468869.991 3646295.627 6809787.661 5415343.246 4846586.838 5204950.653 3371684.093 4273956.753 5186968.89 3362890.867 3354941.868 7221606.373 7989927.199 3592657.59 2725383.945 2610161.425 5226797.16 6970985.412 6334336.754 3609096.072 5699437.489 4757681.779 4249549.81 5062165.711 5914904.372 3324397.215 7299569.993 4797911.742 5548357.051 0 0 0 1601516.901 - - - - - 744.9034 60.4 4 745.067_61 0 0 0 0 0 139899.9221 0 0 0 0 0 590285.3847 0 0 0 0 0 0 332054.7912 0 667532.9741 0 170088.2331 0 0 0 0 776217.632 0 0 507108.8971 0 322098.8556 0 0 4757544.813 696823.7002 0 0 298437.2567 0 0 470738.1355 0 0 0 0 0 0 0 0 0 0 0 118323.2691 440720.1259 382115.7947 2749552.031 0 1769202.184 0 0 98680.11171 1328437.844 0 0 1454656.315 812083.9457 1151559.08 848286.5623 0 0 0 0 0 1289214.826 0 603724.4113 918849.1504 346255.6309 0 0 1305019.59 0 0 0 0 388232.878 798656.8747 0 0 0 0 0 0 0 0 0 2188857.257 0 0 0 644285.078 397327.647 358425.2528 0 0 0 0 0 0 800321.4546 0 544198.6642 482786.9724 486054.1737 459254.181 0 720088.6197 0 0 0 704129.4302 0 491340.8494 520953.3866 504735.3431 0 0 0 482101.8919 443492.1701 441506.5141 486617.8519 0 576626.2679 657837.0851 0 743031.5952 319093.9954 0 0 0 0 0 0 4257128.377 0 66371.49175 77798.1792 296190.2258 0 229910.5567 0 532377.2129 173814.8286 1750546.148 0 364863.6941 0 0 811674.2358 0 3807323.145 0 228737.6418 0 0 0 0 358087.2768 763042.6276 125770.5269 872954.4771 671481.8238 0 0 574724.6206 0 776058.2476 655877.3433 737415.7313 3071583.287 576583.1155 393746.3526 159103.7247 0 0 0 0 0 - - - - - 745.067 61 4 745.0785_42.2 10093750.61 0 0 0 9908466.998 10676825.3 7469177.272 6855041.319 5862136.467 9088825.656 7869884.74 6815498.958 2075167.855 6572980.488 6961049.205 6713120.484 5419575.003 6768966.715 5117637.286 8480093.436 6886542.977 6119657.467 5668125.205 5110327.453 6386867.383 4278926.443 5394551.137 3321624.226 7244162.274 1335824.723 5079776.011 6070993.259 6036644.921 3850519.882 5212739.084 2539453.926 5330722.015 1342044.486 7595844.208 3185649.254 7140793.625 3668330.917 6250732.861 5428839.68 4657740.969 3965361.121 0 0 0 0 0 0 4914168.821 5713815.435 1129349.442 6539343.888 5103864.869 5317792.525 6420653.686 7513719.015 5594624.312 7195092.944 4848150.441 5396873.597 5575305.446 7078040.322 4622720.975 5465992.39 3363507.629 7501779.937 5155279.842 3888876.678 6062412.158 4319752.144 7824936.833 3450627.158 5602350.83 2135751.488 3237683.157 6391953.325 7941739.587 6213422.636 8095509.281 6934158.183 6448045.801 7184063.984 6994448.194 5177163.012 5209605.849 8351690.235 6782336.822 4594373.276 6209131.795 6268316.38 0 0 0 0 1778972.894 0 4399233.33 4173537.292 6671502.851 3434551.076 4752508.162 5702180.154 8433539.503 6455604.167 5255544.229 3702409.67 0 8824072.818 6358093.124 9314970.395 6102220.374 2894075.375 5783397.695 5717905.913 5137005.123 9441684.926 4476920.275 4710313.727 5604741.639 8437534.278 2849958.778 8017371.415 4285057.711 5272908.447 5885575.157 7639008.3 6923926.979 4308493.704 4032663.944 4644484.943 9920320.209 7591813.817 7450962.059 5433028.706 8854632.411 6313916.144 5393903.048 5344632.241 0 0 0 0 0 0 4314185.598 4468432.536 6465820.963 8392711.078 4062727.658 6391653.248 7933828.744 7392762.276 1798990.574 2232330.193 6084159.073 8471916.302 6496303.689 9207968.171 6327707.842 10260695.21 2557668.229 4351196.506 6742548.275 4753059.617 4520063.954 7244981.539 6483469.132 3155190.173 5736474.165 5186146.091 8226555.813 4090866.604 7535963.395 5616861.971 0 8164886.635 4650716.395 7377759.086 6626197.387 9695412.174 6671794.032 6479109.582 7117361.98 705017.2111 0 0 2079484.44 - - - - - 745.0785 42.2 4 745.1163_24.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 820128.4307 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1302349.213 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2516402.135 0 0 0 1375745.66 0 0 0 1117025.499 0 0 0 0 0 0 247516.2735 0 1227512.664 0 0 0 0 0 0 5125254.557 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1225071.961 0 0 0 3289011.797 0 0 3125913.074 0 0 0 0 355377.6661 531367.0999 0 0 3694581.726 0 0 0 1791111.42 1075634.326 0 0 0 0 0 0 0 873284.967 0 0 0 0 0 0 1542719.198 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 948243.3353 0 0 0 0 0 0 0 0 0 0 2041142.297 746104.4338 518279.4394 0 660529.2402 0 0 0 658269.1427 0 2992896.129 0 0 0 0 0 0 0 0 0 0 0 - - - - - 745.1163 24.7 4 745.3186_24 0 0 0 0 0 0 387804.0153 478399.909 0 223915.4433 217954.6969 319223.3935 901810.6468 367245.2004 321313.2595 564964.1056 233363.1149 334765.0596 836188.8863 319630.9073 641633.5183 818337.9749 0 223408.5155 0 0 192183.8315 493388.8668 244585.7022 0 472842.9171 0 0 251835.9902 348180.6029 0 269553.8205 318651.1364 326683.4534 296467.4456 266017.8567 1063570.506 244355.7969 663635.7577 0 0 0 0 0 0 0 0 0 2727948.629 837490.7062 0 0 0 0 0 107466.7373 0 2276279.73 0 0 1023769.011 1058389.525 0 3072207.755 1067672.208 457550.2024 912726.1981 0 0 1132587.006 809510.6191 4559166.791 0 723655.3189 0 0 0 1866953.456 2655008.036 768680.828 764835.007 865788.6969 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1125086.656 0 1788096.789 1374122.083 1209055.664 2587746.722 0 0 0 53347.41251 1710690.258 1717634.152 325463.0276 630262.2409 1128018.535 1468802.039 0 0 0 431535.1136 1811004.901 0 0 0 0 987720.189 0 0 1329849.069 1481109.353 3402213.877 217367.1234 1100868.241 0 1649329.597 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3334308.625 0 0 0 0 0 495066.5524 162925.5519 459828.816 0 0 1264547.869 786992.9725 4456744.036 1576553.363 675773.0164 950256.2687 1486027.233 202504.9694 1008491.147 2444095.917 810122.9901 0 1075456.614 0 157163.4592 2354708.437 0 0 0 0 0 0 C06830;C10545;C10563;C10640 Anisotropine methylbromide;Methyloctatropine bromide;Arctigenin;(-)-Arctigenin;Fargesone A;Kadsurin A 2M+Na;2M+H;2M+H;2M+H Multiple InChIKey=QSFKGMJOKUZAJM-UHFFFAOYSA-M;InChIKey=NQWVSMVXKMHKTF-REIYMHPCNA-N;NA;NA 745.3186 24 4;4;4;4 745.5149_24.6 0 0 0 0 0 0 0 424050.3937 537935.0089 363949.13 480650.5355 435294.2672 1104699.406 1125990.696 740243.94 649858.2483 555179.3464 517748.6586 613444.7631 441915.0215 344856.4845 495638.5196 0 0 0 0 437059.5361 1319537.426 0 0 750470.2023 357040.0371 0 542436.0719 600192.4276 0 1172537.702 296089.1809 476818.9939 611107.6177 499526.3398 330363.5683 346162.6384 418337.9617 0 0 0 0 0 0 0 0 0 0 952967.7608 334688.328 0 361353.3837 1838977.244 938018.6576 501375.5731 397390.2774 1309845.222 0 603968.3291 1069124.542 596447.7622 527566.2627 793306.1075 353957.893 605414.1683 505324.3593 0 0 450620.7185 815177.046 859763.188 548552.4287 549120.9572 424966.0447 1520749.421 286822.4869 777431.3687 532200.1258 594724.5877 1234989.198 538160.4372 478537.7807 452196.0756 391471.895 297217.6763 1043079.183 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 697835.172 1794623.267 524297.818 1560051.938 0 2195868.633 670366.2166 2873489.466 525487.9169 1399404.281 426773.9237 996551.4427 1430977.29 0 0 1996407.409 1344049.727 1595158.395 316482.1877 602521.8261 526223.4286 854008.8305 496054.3133 883048.4099 1072063.981 1712131.029 2373723.105 357852.5338 766350.4981 1066063.869 564104.472 706144.3386 1650302.803 0 0 0 0 0 0 0 0 0 0 828005.5905 314430.2866 0 150924.7639 470912.0177 0 0 0 1173727.638 776347.9686 306288.9867 576833.7615 0 0 0 607812.8944 1895186.231 0 0 894408.9198 0 2408977.596 757041.0133 389259.5161 1311064.715 1676081.742 341534.8303 1971661.912 592091.3418 573274.857 1135806.501 1286608.457 599205.329 381849.9726 0 0 0 0 0 0 0 - - - - - 745.5149 24.6 4 745.552_32.6 2397333.825 2402285.095 2066580.297 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 598260.092 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7500597.501 3841582.886 4091726.393 4365832.093 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4647763.533 4511671.664 2642694.899 3029527.596 0 0 0 0 0 0 0 1477116.722 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2222979.634 0 4755161.537 2971949.97 0 1334808.094 0 0 0 0 1618231.675 0 0 0 0 0 0 0 0 0 2084838.307 0 1736694.403 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2131838.177 0 4223985.317 4760206.438 - - - - - 745.552 32.6 4 745.5774_26.4 0 0 0 0 1308318.707 1052346.077 0 300025.29 0 1109373.762 0 0 0 0 0 0 488899.6972 248808.1685 1337467.918 0 0 488437.4226 199438.0724 0 544233.7573 0 0 0 0 0 0 0 0 0 1619504.127 0 0 0 304367.147 0 0 0 614095.2626 0 0 0 0 0 0 0 0 0 335125.9967 241654.4596 0 294236.7949 474509.1731 337139.8463 0 261452.5631 0 0 511433.8796 0 0 0 653957.4221 0 0 981579.5591 0 5000335.564 338371.7025 152393.6238 593535.7384 0 0 0 673857.9738 0 0 515618.9689 0 0 0 0 857934.9785 0 252419.3634 689727.9346 0 368010.6111 586743.1787 466626.0364 0 0 0 0 0 0 450205.8396 472755.0404 511304.0803 0 0 556573.5646 0 0 0 0 0 0 0 0 0 0 0 0 481390.2858 0 561140.355 0 0 0 0 0 586941.2875 0 0 0 0 0 0 0 0 0 0 0 0 0 556240.0154 0 0 0 0 0 0 0 436672.1668 0 0 540931.1608 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 806851.9385 150330.511 0 0 0 0 0 0 0 0 0 1148354.242 0 389699.245 728360.6472 0 0 0 0 - - - - - 745.5774 26.4 4 745.5877_29.2 11316962.72 6457750.111 12187651.7 14981416.26 6806884.338 6228615.234 4818315.395 4548235.914 3996148.867 3232077.934 3048222.195 3495318.481 0 3889559.093 4303531 3895097.665 3396821.933 3625245.12 2096888.881 3908868.975 2777989.592 2336449.415 3676990.725 2377251.235 4422875.981 5134389.108 4252391.863 841266.7647 2573780.646 0 3954013.575 5072246.377 3657677.702 3306426.987 2288030.487 0 5586374.441 1237921.471 4081519.575 5802480.716 4292071.704 2020092.229 3206532.708 2621796.091 3135170.453 3794285.701 19208406.58 15953627.06 7286696.286 7661036.094 16231649.8 16349559.05 4994363.979 4961225.619 0 2574710.323 3220539.338 3722713.58 3669348.733 2977290.93 7455980.33 5139280.196 6259283.042 4274819.152 1992626.807 4010300.649 3115072.108 6172856.698 2901176.025 4418559.63 1062724.507 2881785.683 4661886.941 5243074.114 3395685.007 4336132.397 3374923.026 0 1439956.152 2503910.051 5366373.33 3658786.297 3574486.792 2486356.78 5585808.004 2860884.94 4187386.61 3038132.791 1846004.458 3241968.262 4760984.706 3085844.262 5288769.45 5546587.907 13357441.54 17746416.64 6444057.051 6665488.303 13940044.1 10021497.19 4441158.481 4128651.019 7371251.051 5991172.741 1420325.594 3306274.8 4971729.694 1554290.386 0 10341227.75 3055922.662 4088891.582 2863988.406 5053466.432 1629514.295 0 8059015.75 2628723.206 1992719.44 5215287.003 5359474.253 6280149.127 2161450.42 2957250.408 2378859.77 0 1929394.875 6057997.352 2585175.968 3259343.816 2935341.304 4207761.764 0 2542298.237 3776987.924 7299806.071 2625564.627 2852050.455 7376365.876 4350870.416 5114940.979 5903153.615 12779458.24 17562039.99 5114091.865 5169877.779 7177704.867 5985755.628 4006266.447 3984227.142 2628283.153 3314137.011 4551122.357 3312375.976 3505647.324 4322763.873 0 0 3733034.954 4241319.326 2001550.874 2019518.707 4254227.083 8189180.493 6672111.258 3589909.176 0 6063873.189 4629998.815 5302414.849 3956539.518 1607564.903 5907199.039 3669713.078 3181256.874 3590590.918 4016682.216 4522923.646 2382764.768 4315313.393 3635147.75 3622053.169 3594441.118 3866994.209 3006718.584 4471588.938 3995845.758 10613064.14 14510006.6 8469973.015 14160910.69 C03226 3-Demethylubiquinone-9 M+H-2H2O Unique NA 745.5877 29.2 4 745.6848_23.7 0 0 0 0 0 0 0 0 0 0 281614.9092 0 314707.7607 520437.7852 431170.8125 0 239174.0177 0 466337.7771 0 287952.8456 298814.4275 0 284300.4256 0 0 0 586369.1088 0 0 0 734575.3964 0 0 0 0 533125.4138 255014.4504 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 549987.2728 0 0 0 0 0 0 0 1426732.547 0 608858.9599 0 0 0 0 0 489463.9124 688770.312 0 0 0 0 0 0 0 0 153890.3222 0 2851152.579 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3102382.718 0 0 0 435117.6937 0 0 271015.9459 0 0 1045635.415 248141.5289 0 0 0 0 0 1836339.557 0 0 0 590133.9072 1497807.135 0 622769.3073 1001493.363 0 388354.0399 508822.0175 0 288325.415 0 0 192176.6991 0 1518759.806 1465015.222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 71853.59837 443153.1641 0 0 0 0 132093.9007 2051514.023 0 0 0 0 0 0 0 0 0 0 0 386706.3882 0 618482.8181 305449.0905 1359406.149 0 1088783.71 36776.64746 486003.3886 604347.0294 612046.1509 0 0 0 0 0 0 0 C15292;C15378;C15436 A-Nor-5alpha-cholestan-2-one;B-Norcholesterol;3beta-Hydroxy-B-norcholest-5-ene;Didecyldimethylammonium chloride;N-Decyl-NN-dimethyl-1-decanaminium chloride 2M+H;2M+H;2M+Na Multiple NA;NA;NA 745.6848 23.7 4;4;4 745.7558_100.8 1824807.071 0 0 0 0 0 713069.5205 377628.8657 218980.3976 158080.0516 161661.139 208629.0063 0 273642.51 443103.3672 155576.0372 299860.7853 372337.0051 229839.9394 273223.8581 180090.4061 0 180952.6596 197652.9562 378269.5474 0 226023.5463 273682.5669 151866.1954 222899.1076 180282.6793 202997.692 216903.2754 151452.007 161447.9218 0 148535.7497 145876.2 179475.3609 149607.6725 283097.0844 0 0 145341.612 0 160139.7777 0 0 0 0 0 0 976351.7208 886394.6222 714008.8616 2134360.564 768866.9346 709953.076 753530.7176 340400.3015 1829567.696 0 0 0 361540.8531 1794759.298 1070696.433 24266.14149 504725.6071 337467.0201 924495.6539 254370.2578 1012602.826 1073984.279 273926.3793 0 308022.3997 1334103.329 0 215274.9398 125845.5857 0 0 0 536649.4469 0 361276.5534 0 251905.0569 0 134624.9152 0 0 0 0 0 0 0 2706509.907 0 491300.8231 571710.2045 30962.90251 1045739.754 0 249068.9176 300482.9516 619592.4555 204160.7144 0 7325.33387 500305.534 0 113355.3197 882000.7742 989693.0375 719757.3179 129383.3248 183728.0992 233448.2858 337480.058 160880.3855 83577.80749 269703.0946 0 0 194977.9167 71207.66271 0 0 0 135921.9397 27606.5754 678242.4758 0 310359.0731 325432.0883 93096.94615 146074.5004 67542.3147 0 0 0 0 0 0 0 0 840884.2194 523594.3185 0 2498973.858 809773.5323 1498078.4 0 0 610087.2384 0 0 0 0 0 3593616.48 0 0 0 136241.5473 445878.9895 774835.3168 0 0 0 788328.4592 0 0 0 0 30394.01365 0 0 0 0 0 0 0 0 0 0 0 0 0 C19661 Cholestane 2M+H Unique NA 745.7558 100.8 4 745.757_42.5 5133949.53 6323558.872 10064548.39 2102546.178 0 2187550.507 1745899.217 1765129.153 1260264.436 5549394.812 3209390.178 6966701.307 4979400.58 3755385.954 2176514.848 4110147.736 3641808.521 3783268.146 2201129.903 3981097.441 4850856.928 11249970.57 2861457.684 2522872.303 1058981.499 2426630.42 2042655.129 5158904.188 3061952.51 6392824.918 5554851.087 2549446.325 5454915.393 1656716.662 9263053.373 6556755.178 2824689.646 2334959.634 2206780.312 3186005.954 2726175.235 1205090.742 2533100.386 2487987.866 2321497.56 1773011.448 9900427.156 1368422.159 5850907.274 306111.4202 4989613.71 14796102.99 1700924.915 1381856.441 3590316.046 1856431.77 2210035.593 2965005.282 2540013.521 1759459.469 8341774.499 6638198.171 11290687.87 9752229.943 2961713.03 2645468.765 3390792.436 6235467.569 1884229.259 1868207.903 3134556.266 8740817.498 1759161.666 2338141.719 3252200.815 1784260.633 4890929.156 2781772.692 1928455.648 5596908.069 3467991.527 2752598.273 2665866.189 10440036.05 1772845.147 4010476.825 2707723.751 1670787.207 4853048.559 3836039.989 3134169.825 2070357.576 6757013.299 2923167.886 6507116.356 3924563.583 5776202.384 8515973.409 5604500.504 1600173.141 1817971.587 1661488.897 8138166.349 2392881.954 7479510.465 1361536.562 3170200.125 2579680.947 1552173.918 2587096.743 4288712.944 3781856.55 6903021.796 6013372.845 4430174.311 1518229.864 909453.0069 7629913.029 2290902.423 4258376.753 2649686.717 2243695.335 3737472.746 3799913.561 2390182.769 3663544.687 2945099.84 6121365.28 3512017.662 4385827.101 2908839.046 2123149.664 21122915.88 2653564.855 2728147.226 2844201.416 2098218.206 2522712.882 2606261.907 2364189.695 2275178.66 5964154.097 6338787.646 3506507.921 2975995.279 2182072.918 7941535.52 7504470.566 2022184.281 2353977.151 3470747.376 2179281.203 2362305.061 1833973.832 4452230.294 3668330.333 10706547.31 20376943.53 3018741.677 1842168.609 2513413.289 1874610.449 4020571.109 1684621.144 7064865.418 3410406.74 3332349.138 2080830.152 1549003.488 6120626.577 4409026.858 8191212.739 2094529.984 4316901.167 4174470.752 2515374.019 5840281.863 3109417.806 0 2291622.833 2055486.892 5017753.099 6276374.877 4222657.696 2876124.125 1828756.102 3764303.771 2380924.316 1681674.785 1410436.465 0 C19661 Cholestane 2M+H Unique NA 745.757 42.5 4 745.8495_22.6 0 0 0 0 0 0 0 0 0 0 0 0 0 663517.6981 331920.8502 0 160323.1288 161024.427 496770.3077 0 168572.5108 0 0 0 0 0 208246.3262 206941.8318 0 0 0 206551.837 0 0 0 0 0 0 0 445882.4362 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250140.1497 185229.0963 1227374.848 0 333159.6602 948176.7281 461973.5471 0 180166.0517 0 0 314572.8003 0 0 202447.837 0 0 0 0 0 0 0 187659.9847 0 0 0 0 0 42695.76932 104953.9754 340950.3744 857877.3014 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1110494.417 0 0 931199.6947 0 0 284925.5988 0 896146.9231 0 0 0 0 0 0 0 210178.9528 0 0 238568.9843 308191.492 0 0 747699.4126 0 127986.5432 438630.1778 0 0 0 0 214287.8573 158789.3658 0 0 0 0 0 0 0 0 0 0 0 276396.9248 0 0 326839.8994 0 0 0 0 236433.6819 0 119872.7034 0 0 0 493576.675 0 1024009.004 0 0 0 0 0 0 0 0 1033275.468 236333.9234 1514326.604 0 294923.849 473854.957 0 0 277128.9496 0 0 0 0 0 0 0 - - - - - 745.8495 22.6 4 745.9028_64.1 11176786.95 1448521.28 1530025.537 1692431.512 1043323.171 1042326.079 1454371.168 1517521.55 3266117.271 1893623.722 2837842.193 3146028.262 1146979.084 5065769.043 2097251.315 1936899.357 1173609.244 2629319.272 3369719.659 2059589.676 7557877.241 1578419.298 0 4077052.371 1109261.243 1454664.026 2678969.339 2428570.935 2453182.252 3797361.136 1971093.731 2394952.337 1975808.891 3997672.097 1982159.237 6354309.955 8204576.771 1283820.426 2840108.686 2343253.796 0 1407357.202 654854.4557 4871911.845 959945.7348 1312256.669 2083805.672 2185363.218 2289458.417 8694224.897 3068238.844 3193588.508 0 0 3563808.934 3682854.724 0 1125641.698 4216717.863 6767382.76 3866657.841 1620996.689 11907340.08 2749234.987 4157183.966 1199585 2449795.749 5328611.694 3342102.254 2768791.904 1484596.679 0 0 2060622.717 2807140.517 2601789.582 4096771.795 1787042.896 3253167.24 3949861.385 3329973.665 4106568.133 9002377.003 2653170.638 0 2604445.582 2705901.148 1768354.9 5284005.693 2943617.544 2524629.703 3620170.54 0 0 2879757.469 2786815.626 4853512.553 5456293.046 3510131.073 3642008.637 0 0 6852344.012 2750438.562 0 3754444.144 3678809.949 4306784.287 3581394.395 5056746.56 479853.6415 3809418.41 4689033.467 0 3649765.904 4490674.319 3008202.452 6101780.003 5233984.349 5768264.719 0 0 5757816.551 4044932.813 540436.4065 0 2940692.862 5288525.647 0 969659.8153 3090543.807 3267662.052 7128156.625 3510317.252 5546195.108 3810664.074 4635447.847 1398100.331 3987354.038 0 0 1709438.791 3371252.345 3081973.175 5166569.857 4060147.254 3823592.563 2873749.125 351429.907 0 5432599.177 2307222.36 2960371.986 2231887.683 3648822.774 2385442.516 1497164.506 3605213.048 0 5858017.94 3218000.7 1749225.583 0 2683743.116 12393509.03 3847269.367 3402799.478 0 0 0 4023720.588 2858766.916 6490484.308 0 0 0 4812219.513 4907103.867 0 6237376.827 1809676.926 4996329.508 3798286.132 5160032.816 2424706.198 0 493854.1999 3296788.761 3134453.827 4961929.64 2345780.548 - - - - - 745.9028 64.1 4 746.0151_23.6 0 0 0 0 0 0 0 0 0 0 0 0 526640.889 599742.2239 0 3250851.974 404659.2211 0 243354.9037 0 0 1016525.782 0 866292.7895 0 0 0 644630.7151 0 0 1463579.244 0 0 0 734127.5887 0 293078.2974 324166.8455 110864.0815 184693.2301 0 0 0 0 0 0 0 0 0 0 0 0 0 0 772175.0872 0 0 0 1085337.092 3309933.602 692330.8564 0 1264512.009 0 0 1498080.458 658661.8725 0 1135394.752 305991.2995 1647113.171 569650.6619 0 0 0 866654.6247 479729.4788 0 439473.6389 0 754975.6212 0 1474640.258 256411.8925 892303.69 561532.2396 0 322677.1863 1088136.981 0 403783.9658 365966.6077 0 0 0 0 0 0 0 0 0 0 233968.1556 1624955.306 0 217162.8931 275282.2812 696092.5996 395221.6889 835877.1637 146633.1494 0 543276.9869 592030.0845 715396.485 2279116.651 545298.2436 1293221.938 596884.5043 417941.7216 0 0 377177.5433 536115.4914 148573.8161 145695.1021 449729.2111 2278775.27 861922.4088 365286.9346 0 616439.0028 1401312.45 427235.0973 0 0 0 627636.1707 1772470.334 585852.8545 0 0 0 0 0 0 0 0 0 0 564425.2248 266911.7958 889817.785 395759.7062 0 447089.4426 2259187.44 3573983.266 284258.1204 249218.9146 3807413.961 303617.1527 0 1754789.099 633916.0435 0 992070.5902 0 0 0 370587.3444 715890.4871 1042494.039 538193.7491 382872.8522 446325.7851 512499.0033 566351.1451 539940.878 473030.7972 625045.0013 221671.0455 645996.7949 457108.7573 223560.8044 0 0 0 0 0 0 - - - - - 746.0151 23.6 4 746.0868_25.9 1406260.818 0 0 0 1405157.415 1439512.91 1775455.525 2142570.955 0 1340185.62 1151860.597 1672680.282 1912698.617 2604587.515 1908604.411 2246992.548 878933.6509 0 1701699.259 1307576.133 1110627.727 937192.8092 965402.2534 0 984211.6138 829893.3512 1080029.96 6736064.896 758276.3326 0 0 0 832334.2037 3691984.117 0 0 2834246.088 0 1377563.582 0 1689024.423 0 1694058.462 811743.6689 1272714.607 1051832.918 0 0 0 0 0 0 1850158.935 1550101.53 2776355.609 1381370.388 821244.5486 0 1522962.425 1141010.799 2100975.745 1718905.793 1412843.09 1753777.006 2245460.39 1986025.192 0 966232.9364 1429499.218 2025081.599 1628854.964 1021277.836 1454235.05 1247212.572 1395124.004 2651982.516 1010292.557 2655116.639 3709020.62 10167275.19 0 1504280.158 0 1196111.53 1724810.594 3179020.865 2663126.824 1016651.574 1671744.467 1980664.657 2212839.362 2028326.484 1353301.961 1500933.155 0 0 0 0 0 0 706150.5446 641609.834 1153618.689 2306905.379 2263784.826 1261635.294 4213595.606 987006.102 2374317.184 0 2355360.648 2266194.916 1472269.872 988774.42 3037132.625 0 731574.535 4100135.625 5450933.428 1065807.21 1450261.873 1625561.25 0 1063021.604 0 524481.5874 1703114.768 1835710.054 1942603.708 1955996.425 1366820.553 1535964.874 8501402.414 5855521.109 2647542.788 1587245.496 1130632.753 1272762.335 3322438.239 1467603.094 1274176.71 1341132.304 0 0 0 0 0 0 854183.9885 1074098.078 4093881.402 1632064.044 1395131.676 0 1815440.873 1408024.576 0 0 1812864.431 1714015.102 883498.5996 1980176.556 1445520.681 0 3427811.936 1002172.423 0 1492631.125 1153166.279 0 1207872.191 0 1280288.411 0 1935280.728 8965223.73 1222101.57 0 0 0 0 0 1629953.473 1662902.446 1395845.087 1060244.528 1293380.969 0 0 0 0 - - - - - 746.0868 25.9 4 746.536_54.9 0 0 18417793.7 0 4563363.076 4309575.662 6310055.579 5420084.448 0 5188710.707 5389972.984 4926695.401 6149834.51 4475785.204 3442179.018 5758127.945 6668128.19 8474575.578 6149596.857 5691979.11 3769844.915 4898172.453 5178003.834 9445518.337 5205768.331 5185308.255 6993047.124 3734838.946 5485937.905 31952807.22 4825945.308 6021914.371 5386074.456 5479099.36 5839295.43 6811913.993 9850471.03 5429213.764 5528026.826 6017669.111 5230842.826 7328785.068 4604680.294 5258560.174 5290148.783 5350533.799 22739302.2 0 5312903.835 0 0 24220264.37 8761869.987 5649370.92 5852842.772 5964885.613 6111734.552 5441718.907 5775201.481 6402489.004 8011603.6 6276555.086 6178361.01 10541394.33 6395928.553 7672171.03 4442835.114 5458084.748 0 5683823.342 5666520.501 5312659.073 5437462.358 5766747.489 4732626.727 5576910.905 5354179.205 4178853.626 5956555.65 4313548.54 5649893.521 6243165.631 4978599.636 6258699.768 10393055.27 5207314.762 5098665.759 6312461.456 6541832.902 6657630.686 6964129.704 5713475.457 4895697.614 5589091.901 26633757.49 22784264.42 2646109.671 1201459.518 4232600.372 36060236.39 4879271.401 4238199.91 4516988.254 7647551.125 5926154.244 6071323.522 0 0 7163448.033 19018128.67 3816948.049 0 8791298.678 4877621.497 5702126.515 4360194.979 7091130.747 8442406.773 5837253.917 5772160.293 5131902.642 6099955.258 4944787.946 7674807.867 5073534.641 5549352.657 5804683.214 6942463.647 5719324.936 5990301.796 5819102.979 6784792.083 6107706.737 4956983.097 5536365.001 0 6815839.336 6755627.195 5793241.01 6598639.238 5113562.8 4530036.358 0 4400082.461 0 19509861.5 15126996.7 5818721.837 4589246.094 4573085.084 5522258.808 2958346.286 5479665.216 4083465.497 5463386.56 5561872.429 22082721.66 19368416.8 0 4856583.178 4720177.468 4736485.328 4989176.21 6641835.475 10475980.87 4877745.848 5493209.208 3814386.238 4624198.062 6967098.417 5884930.326 7041970.222 14131428.18 5549621.718 0 3831351.168 5799658.037 4750158.231 7215502.28 4136102.252 6462645.311 6539362.753 5346381.321 5305225.357 6047300.534 6811887.564 7561001.945 0 0 0 0 - - - - - 746.536 54.9 4 746.5532_34.9 0 0 0 0 0 0 0 0 0 0 0 613971.8028 6565594.286 2437353.712 0 0 0 0 3929316.939 0 0 0 0 0 0 0 0 7574433.628 0 0 0 0 0 0 4259024.907 0 0 0 0 0 0 5061757.323 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5583276.015 0 0 475270.8344 10030939.49 0 0 0 9587098.699 381631.6527 0 0 0 0 0 0 0 0 6787292.24 0 0 0 0 0 336137.0205 0 0 1194161.736 0 0 6803759.822 0 0 236717.7458 0 0 0 0 0 0 0 0 0 0 0 0 0 3797577.541 0 0 1234664.108 0 0 0 0 0 0 4094980.935 0 0 0 0 0 0 0 0 0 1280635.828 0 0 0 0 4424979.699 0 587905.1457 7258001.094 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106163.0123 0 0 13817340.78 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1885982.969 0 4343440.904 8672966.519 0 0 44956.15352 903606.6048 1169072.169 0 0 0 0 0 0 0 C05809;C05813 3-Octaprenyl-4-hydroxybenzoate;4-Hydroxy-3-octaprenylbenzoate;2-Octaprenyl-6-methoxy-14-benzoquinone M+ACN+Na;M+ACN+Na Multiple NA;NA 746.5532 34.9 4;4 746.5616_28.6 16631277.1 18697803.53 0 30644781.28 0 0 6009723.763 7644568.387 0 7920976.857 9414187.028 11076443.71 14956467 11956568.78 17095689.21 10322124.75 0 8876218.844 14293949.65 8962173.403 11415771.07 7933124.578 6416050.807 12368910.81 0 0 10978692.14 18226249.97 7130616.467 0 15357217.12 11670782.74 0 12883345.17 10148632.73 0 10781828.58 0 7905556.458 18477362.9 9780834.56 7806235.406 8220275.971 0 2653162.695 0 27242161.44 8206503.785 14960878.16 19030501.48 24371662.84 26313399.82 1100319.102 0 22620659.29 7886375.191 0 4277252.812 8486677.861 8079941.53 10064832.54 7857760.52 14556879.07 0 6425358.604 12647924.65 13228921.04 11464561.05 0 0 19043685.73 10912926.15 0 0 10999682.6 15393125.37 15270323.78 14196813.64 9475697.669 0 15460369.33 13566502.19 13401670.72 15836022.77 8975334.626 9555733.063 8863974.702 13362751.89 8745513.017 7098490.024 9274563.384 13987934.41 0 560166.469 0 0 17304265.06 12125179.58 5123524.506 0 0 0 16167537.69 14763136.86 12832408.24 5557893.919 0 0 20274012.03 22896524.59 17294050.28 0 8258509.061 14002747.4 12526519.67 15582552.4 8438678.745 11475275.96 8732989.829 10545368 0 0 8210169.833 16376494.74 11148438.73 8848155.839 11690756.87 12502725.63 12301989.24 7777272.58 8101387.569 14709416.21 16752987.52 17131834.4 11537958.44 0 11124624.73 15082660.85 11227230.04 10406059.97 0 0 6561200.303 3928098.342 25608953.53 23971904.63 17062188.85 8358991.943 2836756.731 0 9029691.018 7160444.24 9818346.371 10369383.1 10015451.65 6670871.347 0 0 27034632.49 10240547.87 11558905.81 7524712.843 0 8523201.333 11951196.89 13353171.54 10711939.11 2288692.001 0 9785948.187 9747727.565 16678153.48 7925621.381 8036788.59 21525536.65 15585158.75 7496694.96 18732353.92 12065151.46 14520661.7 10500169.35 12675698.25 7694031.717 8311870.332 7804552.567 0 0 0 0 13320944.06 24572921.06 - - - - - 746.5616 28.6 4 746.6049_35 0 5474834.202 12061945.53 0 5281032.58 2737916.769 0 0 0 0 0 3387446.663 0 0 0 0 0 0 0 0 0 0 0 10913189.64 4048426.327 3939625.369 0 0 4495240.597 0 0 0 5870163.378 8451724.903 0 0 0 0 0 0 0 0 0 7509432.799 1728289.137 3508223.768 0 10622522.85 12208645.64 0 15019112.7 0 5309444.626 5268352.988 0 0 7980015.937 0 0 4170474.942 0 2333600.17 8784703.207 0 0 0 0 3815132.638 0 0 0 0 4186733.812 5247567.447 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6474585.263 3337766.594 0 14704109.84 10628071.97 0 8152664.321 18275237.79 5281421.454 3689870.297 0 0 0 0 0 0 0 7478541.742 0 0 0 0 0 0 0 0 0 0 5897424.196 4729476.573 0 0 7473723.804 0 0 9994000.92 6207022.516 7507474.772 0 0 0 0 0 0 0 0 0 0 5340881.288 2342113.01 6416924.454 7548521.754 0 0 0 8489030.497 3215588.633 4558141.283 0 0 11936282.96 0 0 2271762.101 0 0 0 0 0 0 0 0 0 0 0 6462543.012 5222984.607 0 0 0 0 0 10748130 0 0 0 0 0 1962617.151 1400271.513 1832532.569 1200207.49 0 0 2751166.876 16045285.45 11249838.95 8369942.056 9121500.203 - - - - - 746.6049 35 4 746.792_103.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23055.32824 31789.57915 90258.81215 213464.4081 241911.16 77824.24498 85313.4324 191028.7986 252652.0464 201218.2711 0 0 50996.67818 138429.3854 176302.3944 26408.18068 120637.7039 120082.273 82258.92777 27900.10234 39918.37023 51143.47845 20305.56199 0 109481.2485 183598.2218 101724.5706 71803.24285 116950.5339 51458.25913 0 0 50318.1834 0 227037.2251 59815.64964 67863.37192 0 99105.90206 102891.6692 0 0 0 0 0 0 0 0 124765.7444 109086.5055 0 259044.2046 0 245385.3714 185202.1263 0 0 0 0 434670.6661 0 0 548043.0837 265585.9127 145387.5942 145797.1834 0 34935.62381 289329.1955 135934.2284 0 0 0 0 165007.4446 0 0 0 0 0 0 210781.8219 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233046.158 242635.6955 0 254248.6378 130488.1765 193792.7234 0 0 0 0 0 0 0 0 0 0 0 0 0 329944.9937 266792.9233 0 0 0 211692.2319 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 746.792 103.9 4 746.8632_68.8 6435599.977 579483.5771 4256955.013 1370408.153 5222446.386 0 2474258.043 3222546.956 4460535.768 3539312.639 0 1974239.629 1902964.282 3709946.207 0 5565899.554 0 3327906.283 3178479.645 0 3697822.301 2803456.814 0 2660977.4 0 2451503.611 0 4582251.507 2104518.903 0 0 4387510.039 3370303.869 4953267.881 4647920.185 5614736.55 3344297.187 4100080.938 3917158.792 4758261.273 0 0 0 5139387.446 0 0 941699.4011 1039163.615 5219501.55 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184877.0441 83867.60712 0 156299.8081 157653.8537 48546.38146 80960.94678 98010.31967 109606.0069 88876.23474 68205.39216 119737.4147 108048.7956 100164.8678 112454.6146 83535.00922 144650.3829 113241.491 119333.1784 90496.62588 0 0 0 0 0 371606.9205 0 145676.4239 0 0 0 0 0 0 0 60459.08162 59075.78726 0 59538.26385 0 0 0 0 0 0 0 0 0 84080.53861 64932.56045 80993.57056 0 83364.07897 58351.74604 0 125841.7779 139057.2842 86819.26936 0 94349.03862 105393.2835 103013.0855 92236.57349 0 69718.66116 0 176952.5148 0 0 0 0 0 0 0 0 172380.0567 0 64890.01945 118833.8254 0 131211.1351 0 96340.0615 0 109110.0462 0 12529.86241 158201.4119 53932.56903 230461.2985 0 0 158347.7026 0 115479.9895 0 120779.0012 0 138274.0342 181487.1752 122761.2746 0 56432.34076 79413.78793 77682.89547 70227.73245 61277.20881 70278.53959 64823.67229 44079.93444 89596.22779 63815.3702 0 0 115961.2106 0 0 0 0 0 94922.82275 0 0 106291.8601 58394.84476 83405.91154 0 57064.60733 149216.5191 318978.8389 125160.1247 102146.531 53595.45224 125065.0965 111943.213 125766.8309 103422.041 131516.8187 84283.4323 99588.61133 129182.5131 102039.5852 88048.80554 73602.64345 102398.9986 104142.436 80597.09238 123947.4964 - - - - - 746.8875 11 4 746.8912_63.4 0 3698816.335 0 3520504.346 2931851.916 1826056.891 838717.6972 2093071.989 1082396.731 792965.1282 4615858.828 5579118.033 1974939.846 1738744.802 2304847.874 5387568.257 7909378.115 4424725.064 3421259.363 3589943.691 3266508.052 2203183.098 3390303.922 1806828.027 2679644.078 2774261.705 1774524.066 3155322.011 3628454.052 2224380.277 2192769.012 6463278.708 3505792.504 4061111.357 1666225.901 1214395.745 3712948.632 2217363.245 966663.5519 2206239.293 2121384.151 2774869.397 3910041.666 2490219.115 2532415.6 1473769.512 2203444.865 0 5222947.221 6979784.365 4450009.095 5181908.155 2244823.62 2417883.303 2129489.965 4508325.233 3537114.881 4183898.474 1927856.839 2507384.501 1800859.805 3036679.779 2258190.375 1812405.918 1307185.816 2211194.898 2176363.637 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1701433.588 1486007.164 1606501.691 2343442.961 3112552.773 7183290.825 2553665.721 3374163.416 2452668.745 4226173.9 2561780.207 2437820.035 3298288.171 3411074.337 1694084.581 1145309.058 3468150.755 7606461.692 1841705.077 1684505.49 3146022.831 3369680.462 4309862.436 3904034.584 2010450.42 1823100.918 4749612.838 2529712.796 4336664.225 2671037.57 1313070.669 1882632.468 3186172.351 3038941.59 3345688.964 1183844.874 6741377.092 867692.4908 - - - - - 746.8912 63.4 4 746.9015_60.5 1834899.276 0 0 0 2037422.222 2087413.243 721221.0821 865605.6378 877546.0655 587916.1539 4464036.054 2333200.046 825965.9104 1146833.864 1586629.307 1148241.607 2812077.427 1330881.225 1435835.137 329376.5867 908077.2359 1987216.577 909773.6812 1093227.944 2377250.854 2292278.58 1016228.109 1357882.192 1530315.444 1889591.696 2024939.929 1275383.852 2010271.249 2425382.27 1666121.077 451618.9648 752818.2137 1603726.227 1151304.485 1513433.609 1793510.717 2797774.531 1512895.897 1434668.326 2186148.625 2401992.048 1825085.232 0 1610776.018 1113370.066 996574.5847 889865.3461 1186425.606 1133456.666 1259972.879 909618.2075 1007997.89 1067772.906 1311212.188 1767846.545 1011588.462 1583522.498 1593896.309 1353607.744 2155600.504 1132249.797 1085554.739 4269891.299 923033.5172 1244814.534 1445493.866 1762203.402 1064732.401 1143550.231 1588462.171 1541906.864 1810901.635 1240588.011 2826210.354 1371746.028 1450045.565 1638118.055 2890810.861 1444733.057 2162287.68 3208388.439 1549414.672 2059049.493 1285852.301 1665902.354 1626430.638 1406876.292 1768357.888 1661311.436 0 0 1318287.34 1460191.131 499028.8823 565092.4968 886311.4567 919366.9557 948821.9375 1303228.428 1636756.866 1663586.952 1544009.171 2033201.195 1502278.763 0 3035598.009 1326539.915 2800932.814 3359094.92 2951978.5 2041585.698 1445375.941 3582590.416 1503591.693 1068043.458 933401.8417 933606.475 1053647.813 1989124.734 1132721.702 1330256.08 1180457.147 1884511.201 2312638.991 883183.1699 1430112.613 1406378.046 1484191.689 1451718.608 1464554.285 1161816.568 947848.5642 1607490.776 1166453.101 3262877.454 1612790.36 1515518.246 0 0 541157.7944 590834.9284 567818.5749 947297.3886 897088.9196 895391.4907 1972178.662 1222139.817 676751.7811 1020906.469 1242434.199 2070271.361 1917045.475 1703434.154 4123195.776 1139037.088 2645914.491 1458995.264 3271578.526 1796887.939 1718259.816 1705335.014 1624599.558 859875.4534 910282.3542 2499694.358 1695429.94 929666.0794 662462.9506 677359.8997 1669388.643 2549879.571 1830597.008 1150673.931 2996438.776 1244643.682 1090625.373 1763507.924 2058266.779 825425.6882 1903661.216 1649804.529 1533180.949 1122495.524 1593211.685 2660275.913 362331.8745 - - - - - 746.9015 60.5 4 747.0179_25.7 0 0 0 0 0 0 4365671.124 0 0 0 0 1390258.775 0 1454390.974 0 0 2277151.103 0 0 0 0 0 0 0 0 0 0 1960308.416 0 0 1730318.174 0 0 97133.86356 0 0 0 0 0 1321524.157 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1468750.285 0 0 0 4730211.124 0 0 0 0 0 0 0 0 7417286.259 0 0 1612732.149 1231845.879 0 0 4799275.031 0 0 0 1281307.583 0 1298169.025 0 0 0 1454452.737 888846.1238 0 0 0 0 0 3838040.581 0 0 0 0 0 0 0 0 0 0 0 668425.8378 0 1740506.871 0 2442603.909 2361305.139 0 0 0 0 0 1178300.759 0 0 0 3635447.011 1155703.005 0 0 0 2899365.779 2317780.407 2236168.578 0 0 0 671094.3936 1252198.344 0 1973050.551 7356749.011 0 0 0 0 1353047.441 3954636.489 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2084046.102 2892408.233 9556844.668 0 0 4807786.298 2363918.858 0 0 1288828.788 3140817.572 2998451.3 1997940.88 3913793.476 0 0 0 0 1022986.063 0 0 0 0 0 0 0 0 C11025;C11026;C11027 Coumaphos;Coumaphos anti-dimer;Coumaphos syn-dimer 2M+Na;M+Na;M+Na Multiple NA;NA;NA 747.0179 25.7 4;4;4 747.0686_60.9 0 0 0 0 0 0 0 0 0 0 587746.3485 0 0 0 0 0 0 0 1810859.757 842544.0786 940354.5096 0 0 4049617.4 0 0 0 1051359.285 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1771007.214 0 0 0 1217795.081 0 0 0 0 934658.9023 0 666170.0222 0 982158.095 614358.1347 0 0 0 0 0 0 0 818102.8713 0 0 904703.678 0 0 0 0 0 0 0 3306100.773 0 0 704595.5524 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1103045.878 0 0 0 0 304428.7046 0 853181.6251 0 0 0 1377306.245 0 1880586.874 0 0 934555.0052 0 0 0 592998.0704 0 0 0 0 0 0 0 0 1016278.083 1008958.398 0 0 4020468.219 0 0 0 0 0 0 0 0 0 0 713309.8543 2662665.511 0 0 0 0 0 0 0 742551.8694 0 1327611.758 0 0 0 0 0 0 0 0 0 0 0 1364551.158 835659.3227 887147.5543 0 0 0 1239111.681 1277614.814 891568.2919 0 982433.6081 0 0 0 0 0 0 0 - - - - - 747.0686 60.9 4 747.5339_26.3 0 0 0 0 0 0 1161489.71 3118608.194 5942180.915 2913634.344 2555322.312 3308895.873 4685323.162 5041347.091 4932597.234 2556627.632 5976885.018 6414739.461 4938506.793 3229536.662 2498917.839 3052168.123 0 0 0 0 2248302.305 7176148.735 1669713.045 0 6034009.43 3965795.273 0 4793477.742 4193005.077 0 5587733.397 5741255.438 2507880.619 8413413.495 4764881.733 3299924.683 1420201.658 3602937.376 0 0 0 0 0 0 0 0 0 0 4549873.844 3869477.914 0 4170108.771 3443648.147 2578446.798 7128795.155 7098995.725 5543866.911 679608.4738 3007639.499 4072842.46 4282415.549 0 4215196.814 5564183.883 7209009.699 4848746.433 0 784562.2194 2211970.509 3327982.685 5749445.015 1671523.315 4350935.351 2517518.826 4667909.443 4346422.829 5687254.641 3801943.685 4350497.271 5143752.359 4882829.785 3308105.492 2958073.989 1675018.183 2264051.048 7853310.763 0 0 0 0 0 0 0 0 0 0 3068325.81 6288182.962 1701684.53 1702437.673 5596533.218 5421790.6 8245310.447 0 4654299.06 2499637.714 3504990.334 2679311.626 4030501.52 4586063.111 6659543.415 3633661.523 5662268.254 2826294.948 0 0 2000125.202 5335579.34 6045159.266 2124846.575 4514388.407 3706544.842 9482994.971 3344632.746 1440593.472 4571781.936 8997122.566 7967055.201 3139435.955 2027064.708 3032928.688 5288149.564 3243991.327 4054664.857 0 0 0 0 0 0 0 0 0 0 3773719.29 3141677.86 8247029.842 1678270.932 2990100.097 2451002.964 0 2460216.143 9817424.164 1936692.693 4327254.873 2592122.496 0 2095207.363 4995101.64 2926503.518 5562712.794 0 0 3929206.045 4672325.221 4892474.131 3963430.903 3601995.378 2487951.848 8626660.159 4403319.562 8312978.469 4638509.367 4732291.127 2689772.299 3722445.542 3778628.279 2781107.409 2060476.388 0 0 0 0 0 0 C12161 Myxalamid D 2M+H Unique NA 747.5339 26.3 4 747.5634_26.7 513439.2547 0 0 0 0 0 3452055.728 1092162.768 0 1489412.353 1338360.068 4822786.878 1985658.13 0 2363706.377 1474159.077 0 0 0 1469314.866 858231.9046 784288.6879 0 9360190.262 0 0 1096412.247 3319251.783 1517513.613 0 2167610.19 2075309.531 0 1109933.582 1434549.037 0 0 2603526.131 1007133.143 0 3200415.495 3224417.742 778438.0185 2227824.151 0 0 0 0 0 0 0 0 0 0 1800134.103 0 0 0 958310.3697 719419.7181 0 0 1917991.249 830890.6953 0 3165741.381 1476480.367 7765913.261 1494856.257 0 5264863.089 1256577.299 0 0 2567227.422 1444383.086 1288921.583 1098899.707 1290415.224 599580.6363 4851808.494 0 1328256.794 4642417.823 1569122.242 0 710737.9141 3435343.774 0 0 4037983.757 0 0 1044217.702 0 5082313.908 0 0 0 0 0 0 1782039.497 0 557005.2099 804187.2795 1881974.892 3609834.553 3150781.231 1664411.952 0 440905.2337 1233867.146 1852589.824 1252479.032 1799029.463 0 2164938.442 0 1119342.459 0 0 1657837.362 5968424.068 1716680.075 2432328.915 0 1234272.127 0 1982242.509 971790.9594 5446632.814 0 0 3168621.076 1502669.79 1365457.099 0 1865449.057 1818460.927 0 0 0 0 0 0 0 0 0 0 1766178.776 0 0 2475977.75 2049514.906 0 0 0 0 799911.4448 1635696.018 1531537.185 0 714826.4156 2559835.464 2461179.181 0 0 0 0 0 4827221.458 4908877.365 565753.588 1284532.833 0 0 6279769.257 0 5241856.121 3033045.83 2960563.462 0 4702604.192 0 0 0 0 0 0 0 - - - - - 747.5634 26.7 4 747.6058_35 525551.971 0 3021122.25 1826490.067 238208.7773 231548.9397 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 636415.3136 0 241328.2959 172235.5805 1100100.04 0 0 0 0 0 267092.75 293286.1511 0 0 0 238768.6046 0 0 0 0 0 0 186605.1311 193866.4156 3603846.348 0 0 3762832.73 881732.288 4403404.716 482030.4644 432320.1456 0 0 387906.0311 0 0 392089.9694 0 0 1028219.193 0 0 0 0 0 1097846.319 0 0 0 431896.4253 437297.0592 402203.892 0 0 383975.9649 0 298741.1064 0 0 0 0 0 0 0 0 0 0 0 0 420184.0987 385799.7329 841467.452 2902168.484 2782911.162 0 1768925.181 730455.8572 361552.0586 351290.9804 0 0 2694463.469 0 0 0 0 746034.4778 0 0 0 0 0 0 0 1959575.118 0 0 356074.7739 367928.1228 0 0 557541.6453 0 0 2079863.113 0 0 0 0 0 0 0 171005.8468 0 0 0 0 299925.0832 313459.7995 2050469.687 1641335.414 622387.4045 0 2771924.112 0 90293.59007 132899.2547 0 0 1784008.534 0 0 0 0 0 0 1230970.208 0 0 0 0 0 0 0 49898.73499 58995.73946 0 0 0 0 0 822784.2415 0 0 0 0 0 0 0 0 0 0 171795.9978 813220.1437 607183.0096 0 0 1886025.206 - - - - - 747.6058 35 4 747.7197_23.4 0 0 0 0 0 0 0 0 0 0 0 0 336287.435 0 0 0 122983.3962 0 0 0 0 0 0 470852.4381 0 0 0 0 0 0 0 0 0 0 197009.3429 0 0 0 0 0 0 0 0 0 0 0 515259.2074 0 0 0 0 1883052.39 0 0 0 384001.7811 0 0 0 0 0 0 652630.9093 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322519.9547 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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5817209.38 1866798.635 5415235.539 3413458.722 3527394.805 1052280.172 856737.9434 1296923.086 2906461.249 1340460.465 1731503.439 3269804.669 2073409.774 2564307.361 1922125.573 2344510.882 2477643.526 3134498.511 4815953.388 1538396.31 1667457.626 2472834.539 1644943.78 2389729.038 2871110.723 2264170.812 2404930.487 2504470.201 1940208.205 3576217.104 1588566.565 3235091.045 4336355.342 2411978.231 1512193.12 1524400.791 2413669.269 1309512.74 832954.2474 1030117.972 1107713.131 1990612.07 3633943.888 3193792.161 2237278.368 2238768.417 1845753.18 2105949.884 2028431.541 1853900.045 5443799.765 4004898.819 6116481.263 6533816.609 691844.6837 965524.8222 2040798.691 2169793.735 1502100.778 1552165.061 3823478.024 2210402.912 2319982.338 2451437.515 2115342.728 2401995.962 3758341.314 3344477.349 2137080.447 2117723.758 3311645.673 770014.884 4764840.3 3202164.992 4053502.551 1961780.865 3054697.187 1643023.271 1573980.821 1466328.517 2147456.643 2445453.882 3146965.434 2181387.256 3795809.495 0 2473131.17 4904787.022 10806282.94 2695247.066 1979375.538 2046985.654 2019147.506 1549758.017 2181298.598 3155992.114 1809792.553 1255336.837 2543695.675 1431969.478 1925726.702 - - - - - 750.929 51.5 4 751.0175_23.9 0 0 0 0 0 0 0 0 0 0 0 0 1453377.856 0 0 0 0 0 0 0 0 542782.5112 0 0 0 0 0 0 0 0 0 893318.4596 0 0 400480.2073 0 0 0 412865.2771 0 0 0 693810.4704 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 818707.5858 736746.1743 0 0 0 0 0 1332802.752 0 0 0 4822624.699 0 0 0 0 0 0 0 0 883333.0033 382081.3608 0 0 589526.2964 0 0 0 0 0 0 0 0 0 0 0 0 0 313569.0575 733411.7498 0 0 0 0 0 1443291.234 536191.5417 0 0 0 0 0 0 0 0 394387.3287 0 0 0 5395372.511 350613.4982 0 0 0 0 0 0 0 0 0 0 3136174.828 0 401255.2974 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373217.1903 0 0 1772022.694 0 198834.9021 0 0 0 0 2292990.979 533602.4019 0 0 0 0 0 0 0 0 533964.6098 0 1115868.413 0 0 0 0 0 0 0 - - - - - 751.0175 23.9 4 751.0892_60.9 1121576.244 0 0 0 2209544.528 2148465.655 957789.5435 946560.4238 1336447.481 841582.1361 1081062.652 657828.0946 985428.6838 712158.119 1151661.316 626442.9864 630774.5559 1543323.792 602322.6843 855768.9621 1829749.269 1583464.899 716917.3868 693161.8307 1850268.749 2362981.975 630117.6364 1884397.191 1176333.548 1883924.736 2286094.996 715388.3392 699247.9044 1207344.708 2765630.127 1593458.399 840366.8036 777018.9331 1185228.209 1063289.853 723794.0226 1416385.235 1350721.52 1028687.283 1604041.893 1622603.999 0 0 0 0 0 0 1820091.479 1878640.977 645058.3572 579401.2989 585184.7942 591735.1061 2055941.075 2807610.832 1567613.136 805427.5842 3169391.961 1028412.979 1071012.306 832494.9176 1377846.873 1027080.281 1628813.163 903626.155 1011606.314 952739.3476 867285.0876 1523620.207 870722.0951 1000367.822 742923.6338 1028417.295 908431.3476 768821.32 743208.972 981277.492 2570965.646 940046.8294 1071884.146 769720.4953 876993.7826 944488.0359 1278122.821 1341990.641 1154677.807 1160151.506 1413665.22 2804087.503 0 0 0 0 1075481.987 0 992554.9294 794701.8458 855410.4047 862298.6108 890434.0091 1156650.844 1672540.524 1003872.515 1300387.398 0 1011356.917 729503.135 1076470.756 839388.2181 937822.9946 1097944.971 983828.1919 1075136.564 1268140.451 3049288.313 2272860.848 815652.8613 1452653.005 1113692.635 794756.3312 1336217.106 1253254.773 1126206.803 1196591.402 948920.8928 1451473.886 1150805.543 1479442.336 1560363.564 1632551.767 1401954.383 1366118.388 1812173.912 2833287.416 2149765.861 1444102.996 1396510.738 0 0 0 0 2575723.049 0 667063.5516 689474.1978 978216.5513 796247.9506 735000.8313 793396.0214 1147489.404 973155.337 2175064.81 3158892.609 687056.0533 1144431.358 1137866.2 1301899.936 3985007.509 1091493.157 807858.6489 1116660.12 1044201.995 660908.2748 681651.573 1329618.666 1188244.797 1249092.615 850566.661 1144450.559 1786404.227 1479917.059 1358439.687 2097713.577 1397607.67 1346784.317 1286697.876 1266953.811 1036886.824 1041070.281 1246374.308 1030038.354 1838215.45 0 0 0 1055679.463 - - - - - 751.0892 60.9 4 751.1198_24.3 0 0 0 0 0 0 0 0 0 0 0 0 463554.8817 687894.8231 0 0 409533.3441 0 869602.3863 0 0 0 0 0 0 0 0 840890.9852 0 0 749049.9943 0 0 0 556108.9979 0 372181.3674 248295.3014 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 585018.4311 375514.3643 0 303737.179 645243.5902 0 741701.1639 0 626027.4443 0 0 0 0 698796.2741 0 936079.9822 0 0 181079.2135 0 756730.2587 0 1572334.973 0 515403.2443 91263.3589 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331295.82 0 0 353111.0084 1793925.072 426305.0648 1229776.478 549498.7704 329224.2982 0 0 0 0 0 0 0 0 0 0 371991.2896 1200734.019 0 503197.2207 464629.2949 1024762.403 0 0 202090.7367 0 0 0 0 0 0 0 1070300.545 0 0 0 0 0 0 0 0 0 0 0 546204.3577 141414.0369 0 258117.598 0 845175.9348 0 0 0 0 0 0 0 0 0 238848.5853 1178634.494 0 0 452643.7962 91478.32175 0 0 240363.5951 0 908628.7009 0 0 0 413470.7297 751320.2798 1039541.012 1264056.968 90724.65306 0 0 0 0 0 0 0 - - - - - 751.1198 24.3 4 751.3195_23.5 0 0 0 0 0 0 0 324373.9121 1065178.012 271613.8269 330960.0348 0 0 573016.0416 0 0 302923.5013 0 665608.6537 792085.5718 0 765290.3061 0 0 0 0 335219.4859 0 0 0 0 0 0 0 221529.7244 0 393835.0184 0 0 207282.5715 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183199.1974 0 1348526.995 2123452.192 120724.6705 0 846796.0213 621431.6307 0 0 246608.0736 256017.9544 0 1160661.976 32888.46175 1245175.671 811558.9233 0 0 0 296073.9998 921095.6399 338953.2553 145769.1653 4083636.823 0 0 1348239.314 1151474.863 609136.2498 1216026.924 314085.7951 0 589533.438 0 76310.62336 0 0 0 0 0 0 0 0 0 0 0 0 366763.2789 963919.6718 0 119835.9808 800332.535 964716.2682 152817.7345 797307.1769 0 274039.0564 0 1584946.826 178719.3012 637166.6823 462094.0874 359330.1377 0 0 0 0 964284.4331 616158.9958 1904902.745 352202.9739 517729.7263 1212202.264 448230.6473 0 220498.0314 580070.9935 1513236.57 116057.7374 0 0 228586.5873 747737.8294 829947.7833 0 0 0 0 0 0 0 0 0 0 836271.9879 188637.9024 171839.8081 0 527923.1416 196259.6462 0 0 721443.0166 0 0 705217.6331 0 296450.8424 2157125.257 0 0 0 0 0 564986.3716 723460.2043 0 1095039.73 56953.1764 265765.1147 161602.2093 1083721.416 0 1141748.566 202206.0859 817715.5288 292617.444 179721.302 0 0 0 0 0 0 0 C07661;C14345;C16507 Gatifloxacin;AM 1155;Bisphenol A dimethacrylate;22-Di(4-methacryloxyphenyl)propane;(10S)-Juvenile hormone III diol phosphate 2M+H;2M+Na;2M+Na Multiple InChIKey=XUBOMFCQGDBHNK-UHFFFAOYSA-N;NA;NA 751.3195 23.5 4;4;4 751.4083_34.3 0 0 0 0 2539323.949 3566432.551 4131703.647 5293997.496 2732882.517 6405912.595 7156880.739 5634241.324 5358834.418 6615322.377 10664857.03 5381708.933 6886741.753 8063117.242 6171311.887 9205858.407 6077386.54 7980338.436 2437672.793 7464112.478 4496310.383 8197833.263 6610218.996 4401292.69 9440149.994 0 7067306.593 7660879.784 3607055.138 8046473.933 7290003.257 0 10879393.69 6442588.456 7095115.957 10608267.03 8381676.471 6359862.428 9790007.177 8126477.745 7543021.283 9820812.842 0 0 0 542374.6674 0 802865.9534 3259520.161 2742175.174 7004217.208 4234274.569 4529161.712 5370198.566 9090674.615 5063635.33 6691868.806 6783557.26 5593546.261 5870520.396 9965853.022 7432344.285 9097015.583 6509098.303 6998639.578 8118323.658 10198914.02 6981824.811 5589653.661 5849780.904 10797247.08 7353463.426 9261270.084 10012666.85 7468161.202 9112242.834 9066019.78 6478314.302 11324188.52 9689602.423 7624262.623 5834920.966 7600960.191 11513132.83 9462404.489 7113419.801 7538504.327 9295685.415 8376065.078 8694026.647 0 558023.8151 940853.2265 1221285.734 700499.1981 697458.6996 4614767.311 4640595.298 5969433.731 6417801.366 5491554.625 7563924.416 7493247.586 10825645.64 12970295.93 4811714.751 6231368.645 6971007.97 7576147.079 10734705.59 6610390.108 9406024.788 8060535.387 8746023.178 8834972.792 7892150.92 5606929.167 6425496.866 6632604.49 10152189.57 5112882.551 5978095.603 10926723.39 6913694.328 8333003.708 4016409.873 7724429.48 8549051.091 6298550.77 8388683.887 10450326.35 8530085.758 10286723.37 7323508.085 7937404.675 12935105.94 8582547.223 8863014.39 1141893.675 816258.881 1124791.751 853079.1466 1167414.122 0 4783948.203 5165653.468 4956700.484 8280931.468 4682819.446 6950789.293 5390267.105 6107303.57 0 0 4669217.416 6662343.64 10202078.97 7164710.981 0 0 0 6605687.119 6357724.328 7472772.663 9449483.186 7305611.697 5698174.53 6727417.832 7240155.414 6504573.078 5586865.816 7275251.453 8070736.815 4941848.158 8127290.582 8832485.528 5184729.09 9190634.61 10776981.68 8653784.706 7208343.428 8254316.02 10214097.33 2112491.88 10602453.41 871785.3635 1041373.597 C11966;C11981;C16899 Avermectin A1b monosaccharide;Avermectin B1a monosaccharide;Goniodomin A M+Na;M+Na;M+H-H2O Multiple NA;NA;NA 751.4083 34.3 4;4;4 751.5153_26.7 0 0 0 0 0 0 0 1629096.193 1280681.339 1281190.828 1109867.092 1393091.172 2673197.376 1416851.911 1366316.007 1262701.436 1424644.378 1939354.374 1828923.709 1137924.656 936178.8058 1023502.605 0 2081821.704 0 0 1330832.153 2171644.787 1456883.337 7536656.381 2418297.986 1548106.198 0 1084971.362 0 3949539.35 1034965.03 1227372.982 925077.8783 1474777.253 1390808.514 942450.9965 1340865.747 1244539.419 0 0 0 0 0 0 0 0 0 0 2222639.454 1025053.542 0 1181616.531 1801008.999 1150839.399 0 1078300.534 2007496.928 910488.7073 1276491.175 3558825.163 2558232.441 1786888.49 2061414.322 821797.0903 4221957.76 2652097.917 0 0 1339028.22 2659178.497 2032196.942 2978706.097 1015471.08 2121938.736 0 563050.6543 3142877.43 872912.3488 3502510.014 1102144.717 564066.2412 1017024.771 1787510.394 907782.1397 1312339.824 1744465.628 0 0 0 0 0 0 0 0 0 0 1217973.645 2231049.542 0 460720.6801 1969808.48 4017744.895 4525653.848 2487660.163 1526637.733 1737034.293 1793882.773 1109531.732 2083818.191 1617724.218 1102663.738 2142335.371 1205182.171 2102701.298 0 0 1483068.785 1360925.767 1720957.296 0 1809022.412 0 3737814.519 456176.7014 946086.8358 1491902.13 2948155.034 3242971.629 3405604.387 0 2279399.491 1679333.128 2050844.01 2119782.735 0 0 0 0 0 0 0 0 0 0 1241095.487 483941.7566 452818.5052 0 894436.1604 599199.3066 0 6344430.26 2118972.225 583064.7382 1398289.5 1092076.293 0 0 0 1650987.089 2307524.898 0 0 1566264.702 1082352.928 3309181.06 1170337.929 1089764.616 1551770.204 2907747.719 1763269.578 3741033.591 1433643.613 2591161.826 2359551.904 2001350.638 2056799.288 839935.2025 571544.4357 0 0 0 0 0 0 - - - - - 751.5153 26.7 4 751.7471_93.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29105222.55 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3247634.379 0 0 0 5999109.461 102783.9303 0 0 4962996.743 0 0 0 0 0 0 0 0 0 4196584.842 6880261.915 861332.8867 2057448.753 0 1071487.917 783609.804 830661.924 884780.6034 844202.1083 980697.1835 7837126.349 0 794185.3155 3322664.998 1006878.667 1072984.96 907111.1732 0 0 0 0 961674.3474 959414.2139 854018.9275 2955543.118 3348595.233 3021223.335 1167395.426 6341968.047 996515.3691 1041032.467 0 776600.9711 897639.614 8067209.699 804292.9668 942805.4489 3752332.264 22762186.47 1050262.674 901113.9302 19221832.76 2338966.22 0 1252024.808 3160909.591 18007376.83 2415854.933 3342702.92 460674.6877 410904.412 1532766.493 1686579.965 885438.4441 0 409524.3618 0 16605943.13 1711944.828 1047846.828 475196.5293 21996543.4 6411920.436 2216725.215 446211.6804 498094.7336 0 20655965.05 8802598.259 462850.8252 457636.9131 0 0 2781073.752 4300638.606 3965694.902 0 0 0 726598.2196 0 454107.2958 408751.779 964732.4204 426665.8606 0 420220.9549 11104311.24 1516602.11 0 0 2741187.923 2511303.949 589862.0099 0 1128396.877 175385.4703 105329.9344 763941.3291 871198.6282 1525583.636 86998.70491 89584.80838 1130921.779 3613951.671 0 0 1740382.986 0 7673090.663 0 0 10355068.68 15981317.82 11257050.08 3143180.489 120419.2665 1021069.748 0 845547.0832 1144161.817 70324.53753 12695922.64 0 0 952228.0059 2307327.687 52304.74626 4669591.469 0 3234377.389 0 580054.4157 0 2308024.708 4122397.606 1601418.595 381212.2374 3717660.748 2389036.029 - - - - - 751.7471 93.3 4 751.7933_65.2 2374565.34 0 0 0 14176148.74 2856501.358 5568851.062 5766787.454 4759891.681 4765014.684 0 4281383.73 11430214.6 13173920.37 8327466.223 11077726.6 4514167.197 2635508.796 5540114.732 8065726.681 9659185.334 6272722.851 2262837.935 4882421.221 11389024.18 3635226.953 4557655.946 2672437.889 5014383.041 6137737.687 9229393.27 5254279.554 4129665.01 0 6462039.15 4293140.381 11276486.14 3608804.033 3818713.397 3843111.162 3693635.8 14918779.52 4565820.62 6178805.637 14752512.71 2842160.854 0 0 0 0 0 0 2870628.546 3178285.253 5850385.881 4744313.492 4513191.628 5545178.952 5834983.179 6101771.618 4169148.348 4854302.662 8301282.711 4831419.13 3815688.283 4654647.863 3803845.663 6194063.747 0 4366556.504 5944252.921 22659861.27 3069148.337 2965735.486 5005590.882 6635013.867 4475492.185 3512917.639 4696846.292 5347732.791 4440525.275 5361637.541 0 14306421.93 5265989.415 5229089.209 5063153.819 4121715.922 4829533.721 23038351.18 4802368.779 5907106.826 3349376.16 2591667.986 0 0 0 0 0 0 1890947.485 2833823.666 4952423.836 3544965.764 3716390.856 4211624.46 4189286.231 12840177.94 12724774.97 2858158.375 7516806.289 3430900.145 12833157.95 3571696.996 0 3571980.973 3526424.984 3724050.238 9502623.252 4470977.429 0 0 9749278.763 10615431.13 8519741.659 5988414.018 4259903.636 9049688.542 13013205.01 11488036.82 9164267.435 5225270.481 17305626.1 5256958.542 11110462.01 3839940.686 10537669.17 10051473.56 4124310.836 3472585.69 9789143.09 3001483.42 1861935.023 0 0 0 0 0 3217777.278 0 4472978.189 6859868.31 3449258.953 4287760.699 5084002.362 9053319.625 5448919.876 16607716.55 3545588.188 9022902.369 5454107.112 6033593.817 5537230.114 6591996.525 11445427.98 6671224.047 3306740.169 2295414.22 8509455.555 4846727.646 3962483.929 11116502.6 472289.9515 2328618.685 6910241.314 4566604.494 2746357.916 3406811.479 0 6419728.983 13812717.16 4661139.737 10274428.72 4488380.983 13122270.03 3436678.734 4982493.47 0 3538692.617 0 0 - - - - - 751.7933 65.2 4 751.926_52.1 0 0 0 0 0 0 2536562.512 0 0 3519243.256 0 0 0 0 0 0 0 361090.0091 0 406206.8038 0 0 317888.0122 0 0 0 1759006.305 0 4508356.647 0 0 4669539.596 0 0 0 0 4713831.606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1042350.113 984694.7887 3183796.384 1156347.311 1217299.953 2999410.045 1906217.646 2314923.122 4141321.306 1355368.085 0 9803667.369 1223237.862 1205367.897 2193206.346 3611974.235 1101951.935 1376698.901 4629958.238 1775385.52 827967.8809 1818281.538 3985607.236 0 2416697.455 1209524.692 1510635.952 857926.0361 1307680.929 1272597.355 1452413.069 0 1295031.47 7305261.897 970585.3637 0 1502942.273 4195271.959 2862609.486 0 0 4565485.362 0 0 0 0 0 0 594887.749 449945.4709 0 737063.7678 1107257.139 3176136.532 0 0 0 0 0 1210282.263 6207289.301 2856091.335 4642136.454 1986060.689 1921620.819 0 769716.294 1068279.07 675733.3434 422055.8457 4042606.486 0 0 0 1325837.919 3033517.714 0 4821415.513 0 1093589.868 0 1614058.461 0 0 0 2481593.525 0 0 0 1828154.056 0 0 0 0 0 0 517676.973 519442.227 3214317.677 691046.3439 0 1614061.294 0 0 0 0 2191293.311 0 0 0 0 652694.4551 0 6407409.391 1183389.805 549004.5162 456851.274 0 3588402.457 3571363.152 1279118.322 0 0 0 3434822.503 1130132.157 0 2407424.848 0 0 0 0 0 819296.6487 0 0 5390597.862 0 0 - - - - - 751.926 52.1 4 752.4005_34.8 7655090.135 4241594.135 4170040.4 3601242.522 6352842.754 6204557.494 7663005.933 8252619.804 5165930.337 11199038.99 11079849.94 7639661.366 4932907.156 11999704.66 10812474.14 9387810.795 7499008.818 11369200.29 9893616.209 10892170.73 8781458.005 8241259.752 6029626.425 8882591.887 10345666.85 11026447.17 9030207.952 8093496.382 14629114.18 0 11374336.97 11061409.79 7903491.476 8509085.603 8480877.736 0 11860241.84 10861508.84 13282085.17 11060904.62 10639928.4 12703435.07 22632415.85 14162405.85 16806566.58 19179865.01 2752700.25 2014141.412 1552464.024 0 1515660.088 1758585.127 5577534.357 5320440.89 7223342.244 7102215.065 4608331.293 6788157.851 9298400.963 6187043.597 9596497.446 9843531.978 6880124.922 10130060.23 17473035.19 9713168.596 10113574.35 10569084.9 7533187.125 12335301.9 14906407.63 10648343.12 9693518.329 9988878.447 14809393.51 11504811.38 12282250.3 15226392.41 13407871.82 14660582.46 11736812.84 10793099.87 17009487.13 12525773.9 13600720.62 5462503.723 12477795.11 14152096.32 14457706.22 11464173.65 14212777.99 13398317.2 15685680.5 15320544.15 1593404.968 1135213.381 1597313.854 473550.6214 0 0 6896972.998 7904264.723 10426812.97 10227400.2 8218635.063 10971046.46 11802871.33 12717129.43 14175303.09 5590237.854 6533803.529 12480202.62 13788501.34 12768040.14 7267508.563 11406402.06 11847983.53 11429091.71 8035539.312 11838932.94 10089158.73 7592074.887 12700235.12 12353293.92 6359026.265 8024998.675 16364991.51 7639458.929 7259243.498 4076808.857 13605719.8 11877548.44 9217246.415 12664823.75 13723733.58 13603873.61 19466703.83 13128541.13 13329367.55 15973158.69 15851240.85 16811810.84 0 0 518548.5155 0 3567732.463 0 8770517.466 9890700.307 6911237.692 14406737.95 3239143.768 10132145 9389500.614 10264684.11 0 0 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9702890.777 5830869.613 4635444.249 5039607.363 4466611.815 3274133.307 3479416.896 3000168.195 4275582.35 6058347.637 9878039.943 4447624.607 2832434.055 4326443.46 3898342.536 4151433.244 2723764.63 5038692.821 3576061.577 5175936.072 13605639.5 2980237.551 10109536.5 12855497.2 5093147.052 7595399.664 3506292.005 3656874.814 4507162.676 8691780.365 5356451.278 5396478.423 4526959.969 7882628.82 4850848.567 7043480.554 5073589.085 4770269.533 3048129.639 6381256.334 6024428.78 3787915.611 4213048.02 4555875.291 5030703.619 3680641.374 3656646.715 3200328.637 3705680.795 5308585.465 4462227.278 4734528.394 3222660.423 8060153.84 7890700.315 5096141.287 0 4351816.391 4508567.905 4535768.352 3940139.429 3319518.36 3745707.94 3587984.349 3839588.779 9258516.42 13206825.87 5453542.042 0 - - - - - 752.9266 51.9 4 753.0875_60.9 0 0 0 0 0 955455.7173 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294333.8188 0 0 0 0 0 0 0 0 0 623645.1725 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 649197.922 703492.9764 0 0 609786.7903 0 2084775.13 0 0 0 0 0 785461.0077 0 692252.8389 397467.7763 0 0 0 0 0 572260.1161 544874.7457 0 0 0 0 0 0 0 0 0 0 0 719556.3935 0 947319.335 529590.5996 152280.9661 0 194635.9251 641771.5538 0 0 0 0 0 0 367628.2262 546492.8947 0 0 0 500992.6242 0 743200.5307 0 0 0 1921814.943 2492052.873 0 0 0 0 0 0 0 615980.1025 591683.0413 0 0 0 0 0 0 0 0 555068.4936 0 1579153.287 546139.0369 0 0 862115.9709 0 871057.3869 658477.5063 0 657998.192 0 0 0 0 0 0 686471.7015 0 0 0 0 0 1256943.113 0 1397679.075 0 0 0 1216567.943 906221.6378 1481302.984 0 0 0 1062885.254 633456.9887 0 0 0 0 0 1006884.959 0 0 0 289328.8027 0 554682.8663 0 0 0 1244568.245 0 1169788.448 0 0 0 0 0 C04516;C10243;C13722 1236-Tetrakis-O-galloyl-beta-D-glucose;1236-Tetra-O-galloyl-beta-D-glucose;1234-Tetragalloyl-alpha-D-glucose;Adenophostin B M+H-2H2O;M+H-2H2O;M+ACN+H Multiple InChIKey=RATQVALKDAUZBW-UHFFFAOYNA-N;NA;NA 753.0875 60.9 4;4;4 753.1402_73.8 280583.6762 0 0 0 0 0 0 180517.4966 4363245.655 327577.13 263765.8309 0 556444.0695 250195.388 360270.3264 662113.9748 1002432.656 0 308893.9498 0 219530.5459 0 0 0 675051.6428 0 0 0 0 0 451118.8037 384816.7648 0 335952.1854 361811.7283 0 0 1361956.214 0 0 495818.9308 0 0 0 0 0 227972.9849 512189.4818 0 0 0 0 0 0 0 0 0 0 0 121880.0969 0 0 468073.6034 2240685.546 0 0 0 0 1348993.963 0 0 0 0 0 223243.8085 1253641.227 0 2840543.312 0 0 470168.1853 0 1531201.6 0 0 0 0 0 0 319414.8546 3143433.285 0 889116.4807 0 0 0 0 0 0 0 0 0 0 0 0 0 86553.81579 0 334689.3433 0 0 0 0 53891.93426 0 0 0 0 0 82408.13663 0 0 2064767.359 1041678.645 0 0 0 184159.1724 585913.3613 0 0 0 295235.0621 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4149409.751 0 0 185548.6083 0 911934.3339 493033.6468 0 0 0 764792.6684 228075.2781 0 0 0 0 0 0 0 0 0 0 - - - - - 753.1402 73.8 4 753.1511_78.1 1493825.074 292183.8795 439279.9098 541980.1458 2973509.318 4448823.756 1616883.131 1608616.103 2859538.332 3591598.375 6763477.146 8128374.279 1842869.636 5153933.805 2060229.654 4343837.734 2319933.401 1563072.518 2365802.652 2593686.347 2747322.394 7598160.048 1764469.498 1932915.652 2919432.295 3218224.822 2642264.505 2637764.188 4584525.749 4341130.051 3083340.423 2856253.754 3138174.07 3053640.875 2366374.16 3649343.185 4098748.571 3240513.624 2165138.055 2864727.202 3513019.488 4369402.054 4599885.937 4604400.457 4719511.52 3278494.648 509999.4636 641266.0271 450051.1413 0 0 0 371318.9832 446386.0796 3104497.473 1337584.66 2961752.153 1837658.795 2809446.079 3889986.223 2433609.153 2810744.209 7240956.247 3742513.899 3604973.074 2030402.155 1355191.944 5822132.252 3126964.021 3017210.357 3329228.04 2524725.569 298037.9216 292862.5862 4255888.004 5862632.545 3972351.589 2166676.093 2867130.839 7288919.353 4502445.168 2841406.73 4718512.164 7562287.867 3723478.829 6072143.284 2226779.55 3665247.324 2374737.175 5878934.929 2146725.615 4155808.61 2971828.41 2894974.237 0 139524.7259 0 0 0 0 404955.0485 350713.7632 5147427.872 3779297.955 4011605.33 1890847.265 3321195.977 3111369.798 3210496.408 2089555.78 5530219.745 4764338.611 4181856.846 3888298.649 1548115.508 1740298.264 2369501.194 3873126.888 3636310.54 3971706.473 155846.5667 319130.4315 4186042.462 4255345.768 3769999.796 4594654.644 3293976.694 4047823.71 5605709.538 4214816.953 5189687.814 7076286.327 4683746.329 2617921.497 6380405.054 3327340.159 2415083.912 3889281.701 4636413.635 2825359.785 2077459.252 2148613.477 0 0 0 426475.3196 583217.3533 644673.5562 743920.8044 682090.249 3003518.603 3126080.654 2186233.174 1701668.093 2515498.28 3086778.76 3859030.222 6380944.82 2100582.601 6068772.587 4832667.015 4407269.146 4848839.683 4481322.471 4088197.627 1845306.509 2747011.627 844596.0315 715161.7332 4409529.019 2406992.366 3404361.507 1700912.668 2106137.576 4875023.561 8068069.331 3265410.496 2910831.483 9520556.57 2996440.461 3856437.591 2870979.579 5253276.051 2676178.694 4513480.311 2616562.577 3636597.323 625863.1427 633655.4341 420189.3971 2406090.401 - - - - - 753.1511 78.1 4 753.1861_24.4 0 0 0 0 0 0 0 0 0 0 239917.3326 0 984491.9032 0 0 311527.2942 0 0 0 728019.8331 0 0 0 0 0 0 0 805686.3499 0 4209443.382 519042.0999 483966.0057 0 0 0 0 0 0 0 268364.8956 0 0 0 253516.1964 0 0 0 0 0 0 0 0 0 0 0 583102.4714 0 696477.2536 0 0 0 1039126.546 1928282.002 0 846393.1165 0 0 0 0 0 492927.5922 0 0 0 0 420390.335 1784526.021 0 533334.5758 0 792001.3856 0 0 351881.5551 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1816113.663 1446255.017 0 0 233335.2406 615153.5796 0 0 0 0 934569.7513 324112.1541 528453.8344 0 0 0 271687.9769 0 199456.9685 0 0 0 0 0 2716852.395 0 505315.5789 0 792104.8523 0 0 644506.5857 374944.5422 0 0 0 0 0 0 0 0 0 0 769561.9726 0 1022922.722 0 0 0 2535045.942 3323646.644 0 0 0 0 0 0 0 0 0 0 0 0 0 1357371.101 605133.0108 0 0 0 0 0 0 0 472060.3701 0 0 0 0 0 0 0 0 0 0 C06783;C09834;C09835;C12668 Pradimicin B;Sanggenon C;Sanggenon D;Quercetin 3-O-beta-D-glucosyl-(1-2)-beta-D-glucosyl-(1-2)-beta-D-glucoside;Quercetin 3-sophorotrioside M+2Na-H;M+2Na-H;M+2Na-H;M+H-2H2O Multiple NA;NA;NA;NA 753.1861 24.4 4;4;4;4 753.4037_34.7 0 0 0 0 0 2187230.742 679047.7525 1380420.584 0 880577.8646 0 0 0 0 881152.2064 1728320.532 0 852596.1595 1115247.374 805299.1048 1204162.483 0 3731143.29 1063513.852 0 1315033.081 1117023.572 970789.7891 1047503.918 0 1235106.692 978335.0884 0 998033.4713 1764815.602 0 0 970851.1522 0 973316.782 1012056.324 914897.4601 1526818.603 1078432.023 1358580.601 1322150.921 0 0 0 0 0 0 1292264.29 0 625015.1708 611074.6126 398207.1405 2795494.358 1531967.199 0 881835.5844 995683.9033 788118.42 0 3526275.443 898947.5966 999288.4941 1100668.48 736634.8311 1936792.954 1655321.459 841608.7902 973414.8914 985489.2637 2124515.796 802074.3558 1191631.584 2798958.353 1346227.339 1634697.488 853956.2987 985752.5142 1851678.478 1218469.401 1476952.979 494457.9533 954521.6364 1969712.076 1653635.778 1708722.127 1260805.127 1238512.134 2257153.937 1621264.026 0 0 0 0 0 0 907020.2471 1089488.798 921864.5794 1471738.281 784595.3995 1544701.778 1052232.406 1307633.827 1818882.36 394634.2491 591432.2642 1338073.536 2376147.603 1193940.654 373044.0324 1388570.387 1676909.653 3286233.08 686223.4144 1856197.841 1180461.135 1259755.091 1608866.044 993678.9011 990737.2372 943914.8983 1656296.208 707007.6414 545633.5357 0 1618905.785 1029035.615 1093309.051 1257810.916 2184715.886 1304672.887 2476104.004 1159491.714 0 1724674.174 1587818.798 2723945.986 0 0 0 0 0 0 974271.9203 763990.6713 766546.3783 1430607.327 894590.8439 824907.2633 2281450.234 2670123.06 0 0 0 1131015.626 2379052.213 966582.4991 0 633066.9788 0 869658.3469 575309.1988 1171405.016 1156640.595 1120946.903 846501.8808 2154956.799 699211.8114 1182090.824 0 783242.7654 867761.329 0 0 2003773.342 773187.0227 2280082.597 1380864.485 998938.6451 785807.9583 1535145.179 1348983.134 0 0 0 0 C06977;C08021;C17922 Enalapril;Remifentanil;Scopoloside II 2M+H;2M+H;M+H-H2O Multiple InChIKey=GBXSMTUPTTWBMN-XIRDDKMYSA-N;InChIKey=ZTVQQQVZCWLTDF-UHFFFAOYSA-N;NA 753.4037 34.7 4;4;4 753.5195_25.4 0 0 0 0 0 0 0 1174784.674 4274912.412 2404161.88 0 4108094.75 3484150.151 0 1911273.016 1890873.185 2807200.787 1302607.643 4449244.532 3954274.562 3686482.55 1936883.131 0 5843157.647 0 0 1304093.053 7498569.793 1099264.349 0 3587050.936 888906.085 0 7565546.034 2969651.334 0 4044816.423 0 0 4699167.359 3770508.93 1693879.633 0 0 0 0 0 0 0 0 19351251.65 0 0 0 2189805.226 1543725.97 0 1595638.209 2335314.515 2336601.174 1980795.605 1983602.752 2906367.546 1864763.424 1677663.504 2885248.795 2209165.918 2101695.417 1531925.501 1817448.867 2857763.477 3904411.192 0 0 1838802.04 2757358.475 2431013.187 1840320.363 1161286.656 1125192.715 2963029.122 1914524.541 2318072.075 1563427.074 1339257.444 2131525.338 2098065.336 1462088.915 1764162.284 1518335.187 1927377.148 2119288.996 0 0 0 0 0 0 0 0 0 0 0 3650799.171 1354151.351 0 1984783.074 3616308.437 1598378.986 7108628.532 5807059.475 1646843.627 2454232.429 3095177.252 0 5150383.535 2232568.822 2263331.121 1809016.757 1078398.586 0 0 0 4000916.353 4984744.967 0 1704492.289 4636018.19 9092691.206 1366135.665 0 2001004.562 4444703.324 4804300.643 0 2305870.676 1337364.629 0 0 4270757.391 0 0 0 0 0 0 0 0 0 0 2047659.334 0 0 952923.5054 3410656.201 0 0 0 10166148.73 1641252.329 1830492.085 1468760.106 0 162871.8362 0 2066460.097 2314769.593 0 0 2910134.261 1332240.087 6348523.415 3292497.076 2116000.687 0 3481612.821 1873494.2 5747471.155 3503665.479 5272607.381 2832997.076 3439204.973 2233095.902 2039087.888 1858765.518 0 0 0 0 0 0 - - - - - 753.5195 25.4 4 753.5581_29.9 11640137 12417849.18 20115470.06 19072734.96 1414308.511 649669.3568 1652664.384 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 141766.585 480165.8026 483120.9565 716831.5321 0 0 0 0 0 0 1255587.222 0 0 0 0 583466.168 0 0 0 0 0 0 0 526282.3619 21903653.67 19972945.68 15098393.15 8584415.364 27234004.03 22433591.49 2556433.111 2459706.22 0 0 2463081.655 3969317.727 0 3807532.946 0 0 3759846.021 0 0 0 0 1586842.805 0 0 0 0 2578474.5 2643230.938 3180633.484 0 1539920.004 3211517.902 0 1618160.343 0 0 0 0 0 0 1920430.609 2462898.405 0 0 0 0 2613253.152 2678622.988 24176942.02 28020647.34 9075322.808 16146369.77 18238182.63 20421057.99 1384079.862 1114684.776 0 3397774.925 0 0 0 0 0 5764825.602 0 0 0 0 0 0 0 0 0 0 1354555.2 1552438.574 0 0 1072121.539 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 881854.1315 1014530.495 15922766.04 19236635.29 18543595.94 8113343.482 8620123.593 8581841.082 500333.9185 224943.329 0 0 7107776.66 0 0 0 0 0 0 0 0 0 31714528.86 16391439.36 9450159.419 0 0 149873.3335 353791.7674 0 0 0 0 0 551062.0596 0 0 0 0 0 0 0 0 0 0 211335.3676 181328.9782 13880792.58 14113257.57 11521735.53 22432263.88 C20692;C20695;C20764 9-cis-10-Apo-beta-carotenal;all-trans-10-Apo-beta-carotenal;Phytyl phosphate 2M+H;2M+H;2M+H Multiple NA;NA;NA 753.5581 29.9 4;4;4 753.6675_89.7 973484.3608 3580921.871 13935513.9 538103.8661 1233848.937 2096981.654 447156.8256 446288.6272 198699.8469 0 0 1193384.445 0 0 477197.0517 265295.753 271302.0071 475042.0365 329663.2065 391846.2188 304311.7121 1296062.527 228528.4609 258166.7007 502680.0681 1994449.423 242068.3124 0 216146.2072 3110721.581 295550.6618 306433.2071 896684.2454 240168.2809 248682.2797 0 2827720.39 1797718.311 333477.3429 199579.304 461759.0878 834183.4311 1424998.939 3500352.526 2317192.632 5746123.369 0 0 2493940.597 923377.4552 14934426.03 1033084.359 1207659.12 2818844.907 727283.9091 945165.7176 1012168.582 1075298.812 886201.059 756124.8792 1487059.192 835493.2885 11276108.47 2458427.537 717436.2705 927192.7674 1114331.152 602878.169 734344.5725 2052346.776 855758.1187 950404.3007 1328030.661 2229492.889 991448.8438 559293.4844 1070078.18 1217536.542 1225283.035 553942.2962 794714.7544 626392.2264 565541.025 556158.4943 813230.9424 812620.7944 992319.901 962433.0502 827504.4493 512621.9524 1145134.346 744938.0156 1232498.735 476360.6762 1465711.151 3099125.217 879868.0445 896343.2503 5125103.669 0 249752.5866 306126.8107 6765916.165 369981.46 4178976.24 0 0 2310065.243 1826023.859 12008660.65 0 0 1790820.769 0 2740199.88 400471.5381 412990.2922 0 0 0 2893853.349 205709.0778 0 0 4625691.64 0 0 0 514287.454 3824293.153 0 0 0 272353.9267 2911405.986 335288.9457 259601.3747 0 4755122.744 0 0 0 0 0 257486.4474 1261940.082 0 1476998.161 301395.1999 0 0 502780.3855 380535.9983 259157.3018 0 1530641.351 0 7030049.468 0 0 9901770.16 1930930.924 482744.683 1308484.469 8610162.898 0 0 0 243520.8283 0 738968.3956 2659350.581 17121.434 2285617.98 18837693.14 2337203.281 3063932.696 0 1607068.804 0 7074847.656 2440455.466 0 0 3447836.03 0 1513830.809 1411848.57 102365.1254 514506.2589 2182555.807 - - - - - 753.6675 89.7 4 753.7234_23.4 0 0 0 0 0 0 0 0 0 0 0 0 460762.1836 0 0 0 0 0 0 398490.2195 0 0 0 0 0 0 0 317632.7614 0 0 425682.0464 0 0 0 416028.3557 0 134503.3256 66215.54139 0 0 0 0 0 0 0 0 0 0 0 10566548.5 0 0 0 0 0 0 0 0 0 0 0 0 54404.32129 0 0 0 0 0 0 0 0 0 0 0 0 0 1279116.885 0 0 0 0 0 823434.8571 759068.437 966494.6207 577342.0165 0 0 0 0 3595803.894 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1218768.562 4217324.826 1312189.202 0 407967.2257 0 876428.703 0 0 0 0 284029.2424 1919645.194 0 0 0 0 0 0 0 0 2024402.993 0 2642020.057 421932.202 0 0 0 0 0 0 1579717.888 0 437035.987 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325147.0736 139369.5247 0 0 0 0 100717.4813 1242899.562 0 643168.452 519966.7245 0 519345.1929 779794.3494 0 0 0 1046722.257 1001656.854 0 0 0 0 0 0 0 0 - - - - - 753.7234 23.4 4 753.9225_29.4 0 0 0 0 0 0 313962.8377 182853.8804 894634.7763 1384912.487 281608.0382 0 369019.9916 457446.2314 955428.498 1389055.484 1183311.996 940370.5459 1025926.923 900150.2541 921019.715 734817.856 822321.4039 798541.8817 0 0 700276.8496 2260332.145 267183.0639 0 1285303.974 5256440.244 0 267603.7092 296371.2515 0 8188579.539 184522.105 340334.8555 1409076.189 152785.6396 1070643.094 1040421.813 305160.2971 0 0 0 0 0 189520.1951 2782909.491 0 1325716.83 1669759.352 211394.3534 717944.8512 1370224.606 106410.1106 3902880.89 442175.9742 278482.4032 114335.2533 566474.476 989344.1384 1300298.527 543897.9025 3582391.786 366061.9819 5711047.105 4079727.324 338617.5294 1007074.726 819105.8957 795289.766 450558.7043 3090219.832 400968.7478 1098956.983 251725.2568 292913.0574 775005.7547 247950.7774 222100.1721 437990.4678 264702.3618 1411831.45 740877.5659 1520806.324 976026.618 4326353.063 741469.2843 353791.9173 1096455.361 796256.1264 0 0 2316307.238 0 0 190970.2419 675353.0103 263790.557 775854.8172 683786.1374 466740.4177 2468657.848 1926930.414 526605.4386 7900623.778 270478.7328 833397.4509 435844.0167 556302.7159 365896.2417 1939322.246 690777.9204 886273.3506 2195987.294 295117.3316 705356.3902 231046.7269 1252108.565 3921049.547 5381144.385 1024497.813 532973.3712 586778.8912 512943.6131 732942.5576 117260.5657 1633958.269 3472270.838 529924.6557 454030.5047 394880.0005 504585.348 2052248.159 84184.34805 0 531553.3212 1077754.178 446590.7139 0 0 0 153696.4571 0 0 813013.1657 188160.8278 220618.6618 771620.2058 116007.4784 0 0 1276659.253 0 0 1410953.761 960668.8899 0 230167.8245 0 0 722806.1098 294435.3019 615594.8453 878414.7938 526046.4702 3034627.097 870545.7548 2021520.534 522201.2385 511431.5649 0 741753.4266 569889.2344 1989026.107 4032756.48 760245.0338 781705.3394 1145681.081 1058201.939 219124.6764 0 1200815.096 2129655.903 6261947.923 0 0 0 - - - - - 753.9225 29.4 4 754.1216_24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1225791.063 0 0 211974.9072 0 0 0 0 0 167537.392 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 579967.0365 0 0 0 0 490235.842 0 0 0 0 121268.3118 1479142.487 0 0 577130.1706 0 0 0 0 0 0 0 1028593.799 0 0 0 0 224042.6696 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 654787.7597 0 0 0 0 0 146099.3762 1116362.959 0 234541.4685 1104400.463 1282788.249 60756.82315 0 0 0 0 0 438112.9531 374821.0461 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 829507.9331 0 0 0 0 0 0 0 0 0 0 0 553615.3144 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384752.3881 0 223154.1983 0 0 0 0 0 0 0 0 - - - - - 754.1216 24 4 754.1519_78.1 0 0 0 0 912742.7896 884575.8344 185894.4651 608176.5904 1859789.378 748124.8365 580756.3925 552588.7857 2237633.58 742842.4735 787239.9964 1301521.838 411895.4114 296619.4789 789808.848 528572.3284 892451.6476 1178249.542 582422.2608 970243.4268 867870.8868 750236.7391 2369987.839 795105.7095 979707.0767 0 940671.2516 1880437.282 939970.4336 1414509.442 589521.668 0 573907.5334 1026143.358 533232.0678 739935.5937 1341691.32 2920464.276 1391598.947 1661778.798 1038182.701 726380.2546 0 0 527231.7817 0 0 0 0 0 486795.3909 501155.3984 662347.2373 695792.3566 654794.3463 1486459.075 803194.4829 923887.2267 1766402.565 1058440.863 716607.0816 1024107.65 440796.8334 1322197.588 782662.9962 1087292.803 1012214.435 659612.3975 0 0 959889.0874 1056757.024 1085272.355 1779209.859 563023.902 1120754.512 1245768.791 419835.592 802553.2487 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0 3714173.598 2017672.486 - - - - - 756.9291 49.2 4 757.0199_26.7 0 0 0 0 0 0 0 0 2503955.108 0 0 3000210.668 2922005.702 1802011.393 2253846.579 1179825.668 2496218.129 0 0 0 2251447.286 0 0 2465987.821 0 0 0 3910655.009 0 14006430.47 3630797.676 0 1325463.165 506226.668 0 16078942.66 3432814.303 4596482.642 3189980.089 1639868.247 2345723.736 1510744.27 0 0 0 0 0 0 0 0 0 0 0 0 0 7810045.482 0 0 7007955.01 0 0 1687025.692 3399247.018 2659172.842 0 2821425.244 5215101.245 0 5781009.443 2889868.763 5494372.112 1879475.377 0 0 317244.1291 0 4705186.655 4948986.922 1524004.019 924791.4439 4068612.601 0 4592056.3 0 603174.8277 0 625401.4524 8238262.138 6804403.105 1881881.059 0 3855007.333 0 0 0 0 0 0 0 0 0 0 577976.9238 3818916.159 0 1612048.128 3539873.227 5626830.983 7774454.094 0 10344762.39 0 1643716.361 2404299.2 3552426.489 0 5503956.274 6410507.867 4396416.317 0 0 0 0 5990691.141 3032594.558 0 0 0 5187730.431 0 2251507.807 3419529.264 3622914.61 6171839.621 0 0 0 0 4515499.405 4545603.841 0 0 0 0 0 0 0 0 0 0 2750541.582 2833109.247 2223415.678 5480576.467 1639728.456 2284634.077 15573243.46 19659036.39 1975668.072 2922192.924 1632872.927 0 0 2178119.742 2938070.643 2611466.957 2207407.067 0 0 2773436.441 2032588.141 2923474.596 3094200.747 0 2375349.361 5074307.041 1570518.974 3324700.944 3881653.634 0 1549847.941 3637788.708 1568855.579 3320878.367 1213019.996 0 0 0 0 0 0 C14949;C14950 3-(26-Dichlorobenzylidene)amino-6H-dibenzobdpyran-6-one;3-(24-Dichlorobenzylidene)amino-6H-dibenzobdpyran-6-one 2M+Na;2M+Na Multiple NA;NA 757.0199 26.7 4;4 757.108_61 0 0 0 0 623679.9285 1911428.276 148852.9926 157855.3252 0 0 0 0 0 490866.1926 0 0 206896.1322 0 1212291.217 0 0 0 285469.321 175076.8167 576354.5598 1406944.498 152691.2813 0 166788.2882 167978.5171 207147.4331 1257494.45 991682.5478 287891.0672 2492199.024 0 0 290444.8892 0 1204051.117 0 2327451.982 140301.1455 0 0 3540346.324 0 0 0 0 0 0 789034.524 797904.4784 691838.0903 1514050.42 167125.313 0 287595.1809 0 0 2322768.133 324705.988 0 0 362796.0397 1373245.056 247252.7038 0 357918.7344 528562.5811 0 761833.9407 1053375.846 281928.8249 271173.4077 875591.4875 222812.8824 244622.3316 283663.5565 0 3734469.844 357821.705 312541.7115 411451.5182 586099.2019 314843.5669 425294.7902 476046.2671 448903.6573 601723.1775 0 1027978.545 1033380.257 0 4136189.784 0 3454891.984 0 0 904821.6072 872233.856 35920.0392 440850.1989 293076.3041 838600.8421 258081.1287 4878063.74 0 0 1174515.492 91798.33687 422688.3814 0 0 378174.1723 2512125.098 151300.5977 0 0 1016682.829 743025.1958 2184037.595 1048315.357 181079.2681 204197.0294 252090.737 524326.8535 262667.8603 0 266263.6547 339769.3176 1593000.365 465511.9611 450996.9939 409828.3298 254175.7293 552081.6478 259088.1624 1522968.767 1352279.071 925712.7777 0 0 0 0 0 0 501602.5974 421699.443 464449.0819 356919.4041 192502.1887 344018.833 288531.826 448546.7146 466887.7433 443236.081 0 1297177.345 515897.2386 266408.0573 4592520.614 554562.035 1830301.89 431700.6619 501651.6659 581851.2313 431247.0469 721387.4554 524922.1623 0 0 211640.62 534322.7144 492964.8384 547039.9321 0 822474.5387 359056.886 502179.8836 1727149.312 1926495.96 234391.0512 385791.7152 2028366.91 620102.2521 0 0 0 0 C10027;C19352 Chlorflavonin;Brilliant blue;Brilliant blue FCF disodium salt;Food blue No1 2M+H;M+H-2H2O Multiple NA;NA 757.108 61 4;4 757.5204_25.3 0 0 0 0 0 0 0 1587042.289 1012987.343 721156.326 1041865.833 996504.5233 2723446.025 699391.3254 1718069.656 1189182.483 402219.8586 1475151.058 971990.4786 1026899.393 1180492.438 1412332.658 0 3772980.347 0 0 378989.6376 2972856.404 432315.7532 0 3359708.24 1128733.34 0 1062530.835 2161555.409 0 1286064.96 2774055.352 2290610.304 1257913.097 2412123.363 0 569983.6955 1133780.538 0 0 0 0 0 0 0 0 0 0 1070203.339 767720.5286 0 836913.5632 1170343.01 1432576.408 1408899.142 2679026.026 4435486.473 1653461.89 926241.4887 2604063.376 694851.908 1871950.384 1915133.507 4349588.728 1078306.571 2095038.049 0 0 1024240.732 1223068.656 2567657.033 1611650.322 1346766.932 715143.6126 2038167.668 933830.9529 1161896.405 1142810.711 1573311.128 1439957.003 1099451.536 868073.2719 892853.4076 813993.5301 1338678.25 1922228.28 0 0 0 0 0 0 0 0 0 0 706476.5614 1833794.247 756782.2951 0 1676669.85 4052887.552 2659129.082 2224930.885 2241616.608 772941.9775 1876965.848 344784.8351 1255964.018 443225.6826 1040760.22 1987015.844 2562126.972 2370705.918 0 0 1412724.2 1604730.415 2288561.333 531301.0651 2263012.965 883114.0976 2550813.856 929340.7489 882706.7287 1757539.465 2123155.568 2254767.63 617980.6483 845450.6063 2246754.677 0 2676027.121 2179775.95 0 0 0 0 0 0 0 0 0 0 1120924.666 440624.4766 0 659171.7745 1048481.75 489658.4179 4937759.34 0 1662817.085 430889.4127 1226077.571 602897.8713 0 0 4923740.287 1371816.251 1157699.577 0 0 986546.691 1023866.206 2780420.725 783095.9446 1016059.039 3304315.761 2561659.126 1639354.195 3235919.387 2294762.181 2221093.09 1124991.766 1504767.909 901900.2949 419703.2521 283634.2828 0 0 0 0 0 0 C05815;C11313;C13871 2-Octaprenyl-3-methyl-5-hydroxy-6-methoxy-14-benzoquinone;Oligomycin C;12-Di-(9Z12Z15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol M+2Na-H;M+H-H2O;M+H-H2O Multiple NA;NA;NA 757.5204 25.3 4;4;4 757.5523_36.2 18107741.22 22998719.41 19120388 19730120.27 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 728680.9701 0 0 2717024.902 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23276744.2 34362343.53 28992368.4 32170324.28 30863610.22 28846251.38 2810283.323 2773957.185 0 0 3347733.156 0 0 0 0 3191988.375 4477203.71 0 0 0 0 3242677.378 0 2630405.764 0 0 3079569.277 2742595.372 0 0 0 6886950.651 0 0 0 0 0 0 0 0 2505782.564 3136791.25 4918196.148 3594674.281 0 0 0 0 28502555.4 29643819.05 30171751.79 30602457.82 26260181.18 26243769.14 442419.0374 737648.8904 0 0 0 1075686.753 1336046.572 0 0 0 0 0 0 0 0 0 0 0 0 0 470794.886 2061027.086 0 0 2830775.055 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22732698.92 23591736.37 28601440.27 23463041.3 16593317.85 18457207.49 0 0 0 0 2541672.141 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20168510.78 21310870.71 27238263.99 34557057.42 C13889 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphate;1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol 3-phosphate M+2ACN+H Unique NA 757.5523 36.2 4 757.6205_36.3 5809294.792 3525567.114 7891824.558 3296104.499 1094741.425 913063.0201 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 897789.1953 935335.3428 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 828288.3249 0 12652971.56 5942739.565 0 12718653.47 7383038.63 9263708.631 2573865.862 1464276.904 0 1108802.276 0 0 1066865.599 0 177327.9666 0 1537512.51 0 0 0 0 0 0 0 0 0 718793.826 829645.0313 0 0 0 0 392092.6651 0 0 0 0 0 0 0 0 0 0 0 0 0 1340964.496 1472689.387 6043329.21 6537859.435 0 4897627.676 0 6144395.093 383825.3115 533002.9146 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 465172.8056 1703002.062 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1309081.923 1034622.591 5163557.04 0 12501558.13 0 4244702.37 5550126.624 64441.67113 210185.3702 0 0 246685.4024 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 561925.9819 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 609839.2873 749241.3 9046624.921 5663490.787 8201049.354 3710386.61 - - - - - 757.6205 36.3 4 757.6624_93.9 0 1088198.823 0 1461737.526 175792.8876 5020667.955 2417043.236 1900645.299 375244.5842 565179.3209 559077.9784 2177427.932 1423090.189 722340.4945 2209432.086 554331.8182 895135.3122 1865871.273 1093140.706 1433887.947 627203.4378 244443.6836 277540.8168 3609380.57 79343.88418 1228415.801 566019.3945 281269.3117 437090.6446 818989.8696 1140449.356 831456.1527 280171.6837 268784.4326 746468.3195 1851538.417 2103139.763 114017.492 1253611.965 389743.8733 189251.2665 2838632.336 220039.7082 331971.2634 115576.3004 135000.9684 0 0 0 0 0 0 2512830.699 2189447.051 1039474.503 3592966.271 2090152.371 2271248.902 2150259.327 0 4223449.786 1607348.557 0 977768.3531 0 2817951.517 2848109.738 0 819493.9253 211765.6022 2062075.625 0 1845926.525 2239831.193 644552.259 543594.0465 1077712.593 2806487.451 2139239.71 1061694.4 1401458.852 0 465807.4235 0 1329307.498 0 1258375.226 2694467.672 0 0 1460119.739 1378686.161 0 0 0 0 0 0 0 0 1988306.989 1678946.397 182259.3966 1710700.163 44687.74392 542656.6912 896517.7482 1367937.25 1165204.942 11661.80371 440735.4543 1551124.454 51849.35032 205658.6281 1393557.516 1107167.06 1490376.348 900342.707 641520.4912 456182.8901 2031948.209 1661651.848 739316.9999 773135.0622 126744.0759 109375.375 708917.9953 1200084.673 2948518.559 995750.5492 1901909.8 1422251.384 67977.32939 1244710.599 5993069.835 1022256.066 1138194.421 422304.0305 3186320.37 219932.9922 59540.91242 65895.10951 3098673.145 0 0 0 2687345.692 0 1322250.757 1025335.757 332236.8594 1386565.46 1295135.809 1099044.446 344233.039 292590.0057 348546.4019 248601.2363 1936521.68 321005.7173 762607.4689 1333278.585 1011817.168 5564608.086 3590921.236 1003413.421 672233.2717 1861360.02 1293046.01 1044801.663 297923.4928 355184.8746 757839.2608 251572.1728 1586445.126 4016569.856 280154.535 326063.0087 2559206.35 320924.3918 2307723.536 258626.3832 348783.9346 1198069.144 361008.9811 0 284069.0474 0 581675.8698 0 730215.0287 - - - - - 757.6624 93.9 4 757.8029_65.4 0 1890983.52 0 0 2158985.188 1449806.111 994507.6148 1638550.579 1813173.808 1796960.776 0 0 2359031.342 2253080.935 4710357.22 415473.0853 6096959.06 1414784.652 2370654.271 4440394.466 655940.0433 1774629.121 1058184.425 1879548.702 1187146.537 0 1029163.301 6701612.198 5422424.763 0 4943307.441 2347930.945 1506343.922 1037512.908 2568147.137 1620244.086 0 1769880.593 0 2953411.501 1558819.01 1718872.836 1081701.092 909677.1939 0 1690715.328 1816444.404 0 2483980.559 0 0 7362505.285 947684.904 902520.9396 2417999.253 2115962.037 1791849.226 3896971.471 1224431.999 1192057.303 2050365.501 2604287.565 3364347.228 2609738.796 9149735.837 0 1426399.838 1726090.825 0 1844956.024 956029.7995 7189564.073 607682.841 920887.4536 1371022.456 1400174.56 0 3887739.637 2550894.681 1050778.081 4497557.659 1480212.172 1739741.937 1937899.956 2559117.685 1810098.33 1793695.7 1065108.2 1240920.669 1485057.531 2013294.404 3660586.18 787154.3807 1531293.064 4971535.144 2086155.305 4257668.352 3316374.859 3360384.728 3182079.031 979261.5121 892352.3135 2032181.297 1404370.122 1606464.986 2569019.07 0 1577723.186 0 1340531.701 0 995663.603 983378.5108 1476740.384 0 1812573.441 0 0 1461537.31 7322546.69 3055126.039 735553.9028 1877003.907 2516582.59 2845823.97 1081793.605 1754035.741 2316197.772 2328578.625 976098.1191 7666140.582 2019241.898 0 2494009.734 7769662.146 1377953.897 2848008.27 1381657.266 2613272.71 2058755.182 1281329.499 794666.1688 3827893.109 2351403.627 2027561.825 1204485.541 1299280.435 3931902.356 1508066.569 1028265.625 0 1741723.892 1705148.261 1399120.581 1323733.371 1989992.577 3021748.271 0 0 1188670.755 2572361.155 8373050.612 811498.8882 2229107.404 2826799.225 0 1078696.036 1355235.162 1232728.972 0 1563090.494 2678654.523 3507420.231 1705194.698 1637216.627 1689603.57 1565871.053 2411862.36 2693620.01 1412151.807 1919828.472 2001008.672 1299596.02 5869737.015 1621023.55 1439414.365 1467237.964 1436970.872 5283937.438 2044688.597 2076225.452 - - - - - 757.8029 65.4 4 757.8552_29.4 0 0 0 0 0 5355273.831 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15290642.87 0 0 0 0 0 1140385.336 0 0 0 0 0 0 0 0 4094640.819 0 0 0 0 0 0 0 0 0 995682.4276 0 0 0 1211158.154 0 804120.5418 0 0 0 0 13861716.56 0 11527005.53 0 0 947891.7951 0 0 741386.522 582366.6847 775012.2137 930836.3883 695513.8602 594847.2092 0 0 578994.1675 0 0 0 0 3067223.508 0 0 0 942894.8364 857261.8421 0 544196.2005 0 0 0 0 0 0 143744.4855 0 0 329533.9063 0 0 0 1248866.441 0 13361835.66 3764715.786 0 250526.4516 75184.67546 6832648.196 0 22583559.06 197085.527 415788.254 0 0 19437.64589 0 238929.6636 1227058.522 0 332499.3173 483433.2843 0 0 0 863119.6547 674453.9552 485921.9543 246092.5063 0 0 173975.6105 297915.5608 290082.2706 7669392.343 0 0 0 0 0 0 0 217044.7227 186549.5515 849408.8264 234316.4725 939953.5019 679105.0059 0 479526.7057 2021879.711 3757247.733 0 25629215.04 0 695084.1217 0 0 1161968.267 610346.5202 561883.2253 5599406.129 271204.5008 0 4158283.216 1491246.968 0 0 288443.6553 1366095.931 0 0 248873.272 0 349992.7733 1289967.662 1130919.21 0 0 3415201.711 0 0 0 0 1868197.831 - - - - - 757.8552 29.4 4 757.8801_52.3 0 1080887.985 1099766.79 778229.114 1732958.271 1542863.366 336956.7468 1161769.369 1240050.815 1941405.248 3201790.318 0 5297172.493 3383613.227 1594528.076 1537409.509 727880.0631 1001443.679 1646831.407 659978.1322 884944.7594 1757568.377 588638.6522 2589414.47 1470664.279 1741640.862 4137286.68 3270332.775 1090814.968 877952.3489 880260.6186 945078.5511 818878.3289 833454.698 1487072.482 1298688.726 4182634.7 5164524.043 866092.9368 957546.8149 2051999.831 1211276.263 1440590.931 1322708.31 2584901.752 1760840.222 808037.3358 591157.0579 2142203.598 7656332.243 1105300.232 837812.274 817914.1867 603768.4643 2441509.448 719360.2824 4844102.602 1315613.67 3299629.855 829605.1457 1363968.391 1751160.364 3098195.859 1797848.336 3096790.538 787157.2066 1244910.88 4268060.351 1358707.067 1485793.992 2963514.825 1434894.763 527747.495 555136.7952 1093524.688 1528729.381 7959311.814 724294.4305 1069453.189 1199667.819 1639521.34 3879936.031 1095276.893 1226306.149 1174367.491 1246185.75 1104970.614 1301969.945 1166936.97 1598190.089 1105310.87 2573152.071 1985800.799 1657012.347 813998.5394 1977323.523 1306481.695 1581734.226 3019347.433 975107.6657 514453.0452 477029.7195 1201950.22 3152100.405 1059088.092 1103186.707 1042428.531 1254824.337 1071222.15 0 1655868.718 803366.0793 2424662.633 1084903.51 8241174.91 2062336.918 6386175.089 1599746.159 1104657.821 2849015.25 1148563.699 440657.8163 1093506.894 1114766.977 1295594.081 9704762.491 1532404.236 2328503.401 2533913.463 1570296.973 2078445.762 1096971.177 6093067.479 991357.4792 1173505.954 1140802.476 1711042.218 1143003.298 1863208.922 1344476.594 1764949.331 1430935.979 724472.5486 1562800.434 774953.6922 1262101.823 529050.9499 2116116.876 483083.3158 0 1930689.727 600740.5992 704558.3777 535001.14 1661970.059 1717427.57 2300099.461 1339265.937 0 741500.7517 1273261.811 2385127.775 3212008.608 1136059.215 2909325.041 4302931.545 1235743.254 0 0 1962158.12 6378681.954 2442608.448 8306813.554 950350.0123 3235857.183 2564023.237 1306662.566 3935339.228 0 1238459.477 3317966.909 1071178.477 3222971.544 1877007.131 1419328.837 788717.3461 1331273.75 1311403.882 681278.2586 819942.8044 686907.2738 - - - - - 757.8801 52.3 4 758.0226_23.2 0 0 0 0 0 0 0 0 0 0 0 0 0 1238505.258 1145538.775 261539.508 0 0 0 0 0 0 0 0 0 0 543262.7999 0 0 0 0 0 0 0 0 0 0 0 0 0 923657.7215 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 711819.8142 5315541.651 0 0 0 0 0 0 0 0 618861.2624 709781.2631 0 421855.1833 0 0 0 2027875.935 431337.4645 0 0 0 0 0 0 580195.349 2331815.09 0 0 0 0 0 0 0 0 0 0 3153116.602 0 0 0 1420858.107 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0 0 0 582506.8056 568667.5475 762922.6362 326987.3888 1226340.47 0 3799399.712 1207297.223 817936.921 365366.1341 1510818.259 1152752.617 0 0 2176443.031 2155786.173 972949.6509 4687472.21 C01080 Reduced coenzyme F420 M+H-H2O Unique NA 758.1901 28.8 4 758.2196_43.8 2367299.365 0 0 0 0 3756857.162 1442140.936 0 0 0 1623735.567 0 0 0 0 0 1371120.183 2000460.532 0 0 4358721.352 0 2424740.087 0 759703.6565 2403720.315 0 3141029.69 0 0 1238078.714 2499762.07 3108589.955 0 0 0 0 0 0 660947.8801 3473860.882 0 1949135.621 1202020.504 816956.309 469233.2309 0 0 0 0 0 0 2150490.617 831897.4057 0 4141534.908 0 1201192.556 2794031.744 1729812.369 6417356.122 3320459.591 0 4602093.843 1867114.401 2223019.808 3057534.747 2620229.848 1107295.59 2120001.54 3421681.523 3917385.74 1559925.297 2349783.386 1866820.851 0 2588049.198 969228.7566 1404732.851 930578.4029 0 3405404.02 3075399.776 1978222.614 2245986.193 3591221.77 0 2678858.177 1567774.254 1142299.103 3602428.129 1536128.858 730815.2757 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7046890.858 5351992.685 14076908.38 1093570.01 8821261.711 0 839131.1291 0 8381493.907 8057605.027 4423928.264 1208486.467 0 0 791861.1259 719832.8125 0 0 0 0 0 0 2195654.885 1665805.143 0 3482075.093 0 846418.5239 0 0 950383.7145 0 0 5910192.489 0 4820140.586 0 909121.1328 10912133.26 0 8032276.821 1258675.253 312114.0606 2848557.29 0 0 0 884807.2864 0 4795772.77 674729.9091 392786.1128 1206265.986 0 0 3639225.772 0 1019787.281 933016.1969 7352687.667 1390870.788 7024189.887 532220.0922 508370.4453 0 0 0 0 0 0 5839087.026 1937726.288 4983333.02 4970703.132 0 2814141.145 205517.4598 0 0 11044289.84 0 0 1560622.385 0 0 0 0 0 0 2972216.643 3745083.685 1302376.819 0 0 0 0 0 842066.2378 0 0 2751771.576 8131999.324 0 0 812564.2004 929293.8656 1049081.94 457148.9142 3312972.527 0 0 0 0 - - - - - 758.9744 73.4 4 759.1078_60.6 0 0 0 0 0 567674.55 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 499661.3837 578342.0359 0 0 0 0 0 0 318826.7312 2011953.127 0 0 0 0 0 0 0 0 0 0 592166.2759 739156.0985 0 0 0 0 0 0 974288.2203 594460.0457 0 0 1927788.496 0 2348957.268 0 2932686.318 1520033.401 0 0 0 0 0 0 0 0 1542862.202 0 792895.9962 476580.125 0 0 0 0 0 0 0 2114692.811 0 0 6688742.011 0 0 0 0 0 324981.9321 1114687.142 915201.6735 858223.6639 0 0 0 0 0 0 682169.7409 811843.0892 0 0 0 2944577.899 4484268.969 0 0 0 754280.2155 0 3895338.089 0 0 0 1438894.923 0 0 0 717110.2361 741733.8778 0 2165049.808 0 0 0 741351.4107 0 0 0 0 0 0 0 0 0 0 0 1255776.597 1156371.979 1092761.245 0 0 0 1408072.179 0 0 532837.6702 158884.448 3069656.229 4813223.769 2466155.029 0 0 688861.7072 0 0 0 0 0 0 0 2446334.166 0 779497.8557 1418450.161 723488.1127 342604.9879 1887699.629 0 0 0 0 0 0 0 0 0 0 0 687573.7664 303289.8765 0 2191919.928 554185.247 736280.5938 0 0 0 0 - - - - - 759.1078 60.6 4 759.1892_34.8 0 1386681.717 1213804.457 1424020.187 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1367445.177 0 0 0 1864542.252 0 0 0 0 0 634642.5082 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1178069.891 1254155.594 1367266.906 1202035.056 1112115.025 998046.9733 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1064334.947 0 1134798.147 1247659.458 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1170819.523 1182124.351 0 0 508035.6469 405369.7134 0 0 0 0 0 0 0 0 1354056.925 3161940.506 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360356.6273 1211199.658 0 2607415.427 C20018 Gonyautoxin 5;Gonyautoxin V;GTX5;Toxin B1 2M+H Unique NA 759.1892 34.8 4 759.2189_45.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1107242.232 1365393.46 0 0 0 0 2748596.45 0 0 903362.9913 0 0 0 0 3364844.932 1048107.304 0 0 0 0 0 0 2833134.94 0 755295.7684 0 0 0 0 690594.6619 0 0 0 0 0 0 2330879.368 0 0 3266633.426 0 0 1330408.387 0 1043624.612 2431719.81 0 1412493.679 1511054.238 1997944.825 1647536.942 816044.9771 0 372928.5847 0 1778036.079 1129424.06 1767875.609 3471910.587 0 2985380.699 962490.6319 0 6649281.747 0 0 0 1719951.301 0 0 0 1228855.558 2053244.108 0 2320523.569 1095461.571 0 1523780.277 0 0 0 0 0 0 855244.1814 579017.897 1872886.377 0 0 1200679.799 0 0 0 0 0 3570630.896 5793495.574 1781166.482 0 1199306.544 0 2623881.147 0 4382494.821 2199885.397 1917962.913 404831.4633 0 1974693.08 2715001.114 0 1836984.978 0 0 0 0 0 1826388.713 0 572806.0201 944518.3781 524058.6752 2714555.928 1491705.798 427051.768 598278.1457 0 0 0 0 0 0 684607.2596 262261.8574 0 0 320578.3027 1541745.048 2167440.823 720261.0624 5344838.212 0 0 2467448.941 0 805785.4178 0 0 0 0 1015693.143 567647.2783 1974131.178 1643289.921 0 2241099.604 0 671276.3929 0 0 5001295.191 0 0 0 0 0 0 0 1431949.367 612141.4517 293997.6497 0 0 2382387.528 0 - - - - - 759.2189 45.7 4 759.5291_26.4 0 0 0 0 0 0 0 3212209.446 0 0 0 0 6314865.944 0 0 4549030.464 0 1252222.574 7299266.015 0 0 2509914.86 0 0 0 0 0 1197035.012 4801924.985 0 0 0 0 0 0 0 0 0 0 557512.763 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2031524.62 0 0 0 1566572.43 0 4107188.059 0 0 0 0 8235925.784 0 0 3223136.161 0 618795.8184 0 0 0 0 0 1595165.529 0 2391215.927 0 0 0 2311523.46 3327875.872 2699179.738 7156642.767 3040637.971 0 0 0 1731503.557 6361288.731 0 0 0 0 0 0 0 0 0 0 140964.1551 0 0 0 0 5385126.04 4607803.84 0 4543638.866 0 0 0 0 0 0 8156357.002 1554757.945 0 0 0 0 0 0 0 2679564.866 0 0 0 0 0 6992507.544 7445903.893 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269502.6506 1473468.016 0 1283011.439 2477740.148 0 0 0 2593178.405 0 0 3176692.704 0 0 1035762.791 2221842.019 4958577.02 0 0 2560967.683 0 8678742.662 0 1204176.942 0 4688832.158 1427400.935 7765771.83 0 2044201.067 2680487.972 7637963.486 2382626.109 1363222.198 0 0 0 0 0 0 0 - - - - - 759.5291 26.4 4 759.5686_34.7 618770179.6 776773412.8 731736987.5 768883286.7 1550958.607 1164001.453 0 0 20731277.44 0 1248990.945 585556.6757 0 0 0 0 0 0 0 0 0 0 0 140764215.2 967864.6779 979245.4577 0 0 0 0 0 0 9307942.404 18043173.52 690560.3282 0 0 0 0 875246.0799 0 0 0 4480995.488 0 3081105.143 803340925.5 717803982.9 887778944.3 840854224.8 876088021.4 867682613.3 19974046.24 18036425.39 13868163.73 12118315.41 55634409.76 15249668.84 0 14129478.37 13565318.12 27386920.16 95095903.3 16509377.25 11919076.74 15442784.15 12542391.93 44437657.1 13140489.28 13594683.73 14214813.12 15758926.36 18329679.79 18343788.36 14665667.31 15812653.37 19851050.72 17463104.23 11658077.58 14600902.03 21345037.16 13661303.26 10714821.69 14603076.24 12719018.97 0 12529801.8 16048111.27 16037568.46 13176496.12 13554917.71 14843561.78 17524967.12 17487182.57 826299787.9 825999417.5 799356133.2 906591893.2 815981888.5 861362199.8 14174970.81 13951301.89 11359073.68 37576095.03 16022906.53 8375456.22 24977426.57 8713686.956 0 22259102.44 7549814.3 14116488.89 8806981.742 6737046.76 15304527.78 45856284.34 12398916.61 7371488.899 10014274.32 8572400.561 13410750.96 13161904.89 7907733.58 18404921.9 72485383.9 13199960.46 9124340.167 38502179.11 27902193.81 17924886.81 8317634.66 14709449.82 9102345.005 6253078.156 15392552.81 8811308.163 8611273.809 13321789.25 9365069.505 14027248.84 13870143.07 12422556.01 725068740.6 768078600.3 878614565.4 718602223.3 549279635.3 639521453.3 0 0 0 0 196818192.2 0 0 0 0 0 18818674.99 0 0 0 68591152.93 30208155.77 0 0 0 0 0 0 1933590.322 0 16703077.17 0 88214611.76 0 0 0 599902.8969 0 0 0 0 0 0 0 0 677775636.8 702318891.1 803293926.4 973512031.3 C13877 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine M+ACN+H Unique NA 759.5686 34.7 4 759.6592_93.6 0 0 8319508.436 0 191687.4936 133462.4418 1177933.462 973898.2572 311829.8915 439519.1733 322722.819 1302899.826 2369547.215 417478.4176 1233629.597 264649.0753 537484.8893 1014915.309 623988.8599 709272.6342 392090.9903 0 0 446363.5104 2574706.243 0 259385.3114 420101.6668 455282.5265 585694.4123 483442.4706 428682.437 194249.9999 3488730.219 437116.137 0 0 181097.4962 464753.4089 326627.0075 261234.2838 0 146483.728 288178.7405 1988676.162 3426034.358 0 0 0 0 0 2552909.833 1529169.252 1751572.053 1148168.473 2213370.723 1517794.573 1983778.182 1889619.564 0 2768412.681 758859.7725 0 857119.1408 647369.3335 1791548.308 2720990.623 0 875000.3098 343441.6722 1485987.341 893402.3477 1563584.075 1652764.835 236392.4842 381599.5078 1261954.233 2248028.869 1864415.252 0 1627348.678 79233.45408 0 0 751825.6683 0 1007023.728 87504.90309 0 0 1183248.311 713556.9139 0 0 0 0 2018402.852 0 0 0 1418631.869 1743123.797 85626.1203 950177.7852 1719037.214 640571.1105 560301.0924 2614642.48 776618.0325 0 121965.0528 986173.9016 2477340.139 164258.43 1119429.812 1977369.288 953645.8482 218483.866 631285.2572 150283.2047 1807779.165 1820583.925 374992.4881 93816.37807 44710.65768 65489.43045 652388.1821 79522.7929 5023514.894 10852414.81 787925.385 250154.6647 0 1122259.01 3634283.878 885480.7986 888015.2348 399335.8615 280715.0655 263573.4039 0 207585.4042 0 2853170.383 0 0 0 0 705093.9274 832100.1085 171860.527 904131.355 759762.2006 987235.9043 225489.2129 201855.2272 273264.3 1128013.627 220296.0606 155953.837 491848.6475 3313590.746 1607127.731 0 9646705.591 134623.1614 282440.2245 769954.9878 1001143.314 163101.5377 157636.8872 1147812.669 521438.3728 620412.296 3294886.189 3269348.605 1962395.439 215116.5431 2361768.822 160993.8977 1136695.353 0 182584.9485 4757172.854 305233.5224 160584.8563 174965.1757 1280589.445 926426.5073 0 2123646.764 - - - - - 759.6592 93.6 4 759.7264_23.9 0 0 0 5083984.562 0 0 1541747.042 242156.9274 0 0 121039.819 0 435609.4503 0 0 488494.7454 0 0 0 62345.05124 92079.77386 0 0 715451.3987 0 809454.6751 0 0 29772.11479 0 429419.206 56603.19557 0 87831.69574 465928.647 0 0 418560.2228 62762.42847 0 0 1129489.856 32497.10652 1080723.972 0 0 0 0 0 0 0 0 0 0 190179.7449 0 0 0 0 0 0 334137.4543 0 0 0 558602.2105 2841470.376 0 72361.05859 1015436.391 0 0 562734.9982 0 0 0 0 0 0 3255924.082 476028.6176 0 0 1083467.172 0 0 0 0 0 0 0 0 1716735.574 0 0 0 3477427.631 5674605.32 0 85704.33703 0 0 169513.5798 0 89402.88267 19977.51071 1200510.091 349081.9884 0 70929.08001 548211.7973 0 255974.569 0 0 0 1922695.416 336614.4054 562476.3752 558877.2661 0 0 549248.0478 0 1612186.982 428397.9682 705513.5402 192430.0739 6805009.902 838698.5689 5279398.298 17940.06845 938751.3487 2502197.422 0 1090005.143 0 0 807280.9424 435132.2004 0 0 0 1101044.468 0 0 0 0 255024.8109 0 457828.6543 0 702162.4488 340819.2898 184966.5239 0 0 0 862067.0208 260427.8349 515567.3078 278379.1742 0 1351806.533 934435.9549 468551.7635 0 0 2323203.187 1617116.252 451072.7501 1983744.215 0 555618.031 1514557.436 621535.6622 1043706.342 1145292.982 165141.7669 6653448.331 244182.9276 249552.7022 375111.5901 193917.9954 511453.2514 0 186843.0819 6123952.353 214591.9046 877730.8029 235892.5646 C08320 Tetracosanoic acid;Lignoceric acid 2M+Na Unique InChIKey=QZZGJDVWLFXDLK-UHFFFAOYSA-N 759.7264 23.9 4 759.8773_52.2 215005.9 1430761.516 9386648.638 5101770.093 1537748.957 1510577.687 589855.8599 1801766.9 19376683.82 8588135.356 0 0 6021161.047 3345824.356 676209.3835 3491565.927 596115.768 399797.3635 3672675.941 955411.9052 9524989.492 3822597.393 1283639.724 10662092.48 4576409.529 1098299.728 631494.3387 8183127.636 1689732.011 19186044.68 0 1352195.84 1656422.047 697846.0883 7459566.137 0 2255413.757 1303733.19 1250760.527 749864.8799 1877384.227 2280587.425 2811742.76 1910517.704 0 829056.3421 2274359.086 644848.5362 5507770.15 8705716.568 5980960.862 0 1867475.765 0 11181017.13 13020277.64 1730753.479 960183.1372 3905849.548 644103.6808 500884.6195 1643384.387 1926663.063 1021516.097 0 375663.4597 545966.82 7392684.434 1258787.579 7338634.824 987861.4767 1905349.357 0 0 3877019.601 2044649.007 2850934.426 4886282.698 12707766.91 1053873.215 1824149.676 1580686.958 992737.5713 1586378.027 1469899.457 4003816.597 3092666.743 1863703.144 6324817.316 1913997.176 2678843.862 2007543.452 1172935.428 2585870.997 1004895.819 3281516.902 12270400.05 4724340.615 8356265.087 0 931036.7252 819393.5355 2173902.046 1590533.757 2151493.123 2793950.967 1735129.641 1983666.212 18060954.44 3729557.503 2300505.505 0 3343560.099 1680547.216 5816728.607 3484092.79 1618431.12 1886129.107 11884369.18 1790711.824 1426086.692 855800.667 1832813.522 1790513.717 2419764.978 4596417.781 1789874.482 1921730.577 13488402.59 3265646.792 1772523.296 1940259.174 13433981.18 1578157.698 1849883.989 2803614.888 1832337.505 2274268.79 1808709.864 2135971.017 1669795.312 2670307.079 1197081.283 3027946.341 1246633.239 14939798.94 1850953.654 4001056.816 543318.5769 481445.2815 1586367.764 775175.2183 2843114.832 848192.1815 2341148.207 1733276.58 9519557.916 1480023.678 0 4124067.025 2322906.67 2847680.236 0 0 20504847.62 1868630.304 1307156.067 672466.5314 479192.6985 3067771.568 3325096.289 2288614.71 5134181.458 2385638.463 3785591.947 0 2871589.907 1536439.265 9247679.509 2018116.251 3581436.708 1763526.839 2040083.546 1648646.336 1541139.078 1511705.928 1341945.095 1189852.921 1697306.554 4521809.991 1725421.019 - - - - - 759.8773 52.2 4 759.9261_26.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24494375.42 344375.6469 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4169902.744 0 0 0 1086758.523 0 0 1065844.398 0 0 0 0 0 0 0 598407.8742 0 0 0 0 0 981182.2959 0 3907981.069 0 2217429.713 0 0 0 813462.3065 0 0 0 0 0 0 0 0 0 0 0 0 0 494972.8602 0 0 0 0 492051.1038 1457186.473 0 0 0 1765008.578 0 0 0 575122.1615 0 0 0 0 0 0 0 0 0 261495.6234 1118767.342 0 0 328375.1524 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2663877.794 0 0 0 0 0 1400809.417 0 0 213482.2237 0 0 383065.2617 446458.9491 0 0 0 0 413771.1426 842315.0235 0 0 0 267785.859 0 0 416808.9586 0 2365679.251 526740.5356 6355194.161 0 0 0 0 0 0 0 0 - - - - - 759.9261 26.4 4 759.9517_35.1 546019.0017 1050680.719 1101195.056 1266570.374 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1030495.985 1009049.499 1120340.763 0 1145507.389 950830.7032 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 945700.7274 1113718.179 1128479.918 950568.7642 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 820965.8239 651250.9961 1152784.361 1108255.91 679917.2424 1144015.509 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 910568.9592 971124.7687 836695.7577 1145372.027 - - - - - 759.9517 35.1 4 760.1257_23.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 417262.7076 0 0 0 10516634.42 0 0 0 0 0 1698167.15 0 0 0 0 0 0 0 0 0 354618.6978 0 0 0 0 0 0 1903955.352 0 0 0 0 0 0 0 0 0 2362887.486 1545186.364 0 0 439144.5324 0 0 0 0 0 0 0 685204.4459 0 0 0 1237029.38 0 0 0 0 271342.627 0 0 4959571.285 2592986.741 0 0 5471381.145 0 0 273688.0797 0 0 3034774.729 0 0 0 0 0 0 0 0 0 0 0 0 0 848610.6811 0 0 0 0 0 2863719.738 0 0 471524.0042 491856.779 338870.1789 0 2521525.893 1811879.786 0 698117.6146 0 0 0 0 459413.5259 0 0 0 0 0 0 1153441.734 0 1594471.054 0 898081.3176 3141293.583 599262.3112 433387.624 1595341.843 2314634.983 0 0 0 0 0 0 0 0 0 0 1782260.156 0 0 0 0 0 0 0 2406111.896 0 0 0 0 0 10126635.82 0 0 0 0 2164344.191 0 1004113.953 0 1177056.623 0 0 0 0 0 0 0 2663909.237 0 0 0 0 0 0 0 0 0 - - - - - 760.1257 23.2 4 760.2176_46.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1052287.279 0 0 0 0 0 4222777.421 0 723349.463 0 1670884.927 0 0 0 0 0 0 5874396.465 0 0 0 0 0 0 0 529424.684 0 0 529767.9195 0 0 0 0 0 0 0 0 0 0 0 0 1815856.437 0 0 899210.2845 2041622.166 0 1359508.085 2825708.034 0 0 1155958.863 0 0 2160796.94 0 0 0 918502.1213 848955.9505 746540.9709 0 0 1036971.01 0 0 0 0 6363115.721 0 2438668.366 0 0 1837024.528 1090984.584 6547687.459 1073926.875 2443898.551 0 824522.5357 0 2257449.62 0 0 0 0 2120468.265 253672.3087 0 0 0 5208147.342 0 0 0 0 0 668041.3321 0 0 0 0 0 0 0 0 97095.20292 822420.7659 2199120.129 2175980.54 0 0 4561611.982 0 0 0 0 0 0 439764.2377 0 605820.9867 0 0 0 2199975.502 2589425.706 484873.0122 0 0 0 0 0 0 0 0 1199851.99 1668871.413 0 1167294.369 547941.9694 1652402.059 0 0 0 1545515.124 0 842528.4185 0 0 0 0 0 193466.0042 607481.5462 0 0 0 0 0 3275486.358 0 0 4362746.757 4182054.5 0 3445491.502 0 0 0 1513410.499 0 0 0 0 1940146.832 0 C12032 Clorobiocin;Chlorobiocin M+ACN+Na Unique NA 760.2176 46.2 4 760.5136_53.1 0 1339708.347 1265163.513 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1645765.527 1877007.29 2536320.67 2937146.336 914720.2963 2108637.842 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1674687.111 2624459.727 2687366.694 1414938.904 2504279.749 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2267649.045 1777006.437 2315932.696 1552184.974 0 2898217.721 0 198834.7174 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1668147.895 2109534.7 0 0 C20093 Argiopinin I M+H Unique NA 760.5136 53.1 3 760.5809_35.9 469089713 449182104 528972061 534957276.1 99278738.92 99262312.29 73771016.16 43598673.24 145486637.6 47025192.14 63267697.45 167996081.7 88066950.32 55614835.86 86778371.81 63685949.98 116519246.2 66756433.96 96957813.25 56003752 58406003.89 73816857.38 72226859 406110055.1 97610066.44 97659387.6 88974293.44 109193825.7 79479081.19 72023619.62 81728864.71 94692637.56 144229750 188351504.8 101031047.1 75812046.74 75774376.63 102297064.5 74490309.8 138531183.2 92233910.23 72623077.41 48338284.21 96886815.01 86376668.9 92925711.3 538422842.5 522723082.5 476682772.6 496225883.3 603139018.7 585352188.8 136570710.2 124047156.6 76408047.15 46469152.23 111675746.4 68092169.22 32342980.66 141477628.4 95246718.42 131376477.8 317314064 105486800.5 25098075.83 95206144.53 65417985.26 151429887.7 94830777.21 116102444.9 72273922.42 147837921.5 115040881.5 123791114.3 136851424.3 69098856.86 143769325.5 115439906 54751612.04 118312761.3 129376860.7 129480987.8 26160235.14 136292575.1 50020790.28 83775132.79 90100698.86 122620636.9 71246302.64 73181071.3 74849430.73 129039884.9 94304285.11 115136313 562194951.4 563826822 446718487.2 536445476.9 519204270 535520052.1 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2509027.852 3606519.877 2518014.852 3332963.533 2399873.235 2553059.768 3816624.665 2685914.743 2156777.116 2625892.782 2919372.441 3487211.851 3346845.914 2343508.494 2533853.617 3242653.834 3125579.658 3321388.874 1948571.453 1567544.362 1075569.743 1002357.647 3058467.701 0 1698404.061 0 1333727.206 1806171.498 2691696.605 3135639.066 1930243.642 1992267.48 2520358.778 2585005.729 4179810.051 3996092.508 4516551.474 3105977.777 3228923.695 3761511.131 2463016.591 3164492.203 2347260.038 2719525.768 2403730.897 1616591.667 2160599.117 2256351.656 2967919.476 4025674.917 1897241.291 2353326.464 2202109.875 2800102.747 2706684.826 1965908.18 3234960.359 2604791.728 2282183.632 2514386.204 3729811.389 2643538.049 2947703.29 2104229.048 2633136.531 0 1546708.9 2074114.384 2225714.415 C08433;C11773;C12044 Amataine;Subssesiline;Epanolol;Rifamycin;Rifamycin SV M+2Na-H;2M+Na;M+ACN+Na Multiple NA;NA;NA 761.3223 65.5 4;4;4 761.5131_55.5 5113184.07 2569895.402 2589860.451 1678028.578 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7092626.178 13786408.27 12990037.66 9000479.988 5199108.038 10582724.76 4502144.028 8490827.755 9391134.465 18612482.3 14885329.87 3759437.356 7889367.254 9652480.533 13287848.31 11160797.15 8417041.009 10229282.48 8680159.723 9719223.928 11790027.87 11265077.39 2250467.312 10142081.66 11934269.75 11954968.17 9951103.953 9625649.843 8983075.905 4491654.687 4021405.273 2140655.448 2940630.312 6521021.598 5767997.85 12364318.13 16293840.11 2071653.127 16051586.5 10893488.9 12894509.18 5256571.855 6819434.16 7930970.7 11825310.98 5474501.448 5831190.264 8218268.807 7258066.52 9569596.531 12577890.81 7868900.264 12519380.41 9681502.276 10364220.93 12569453.78 11540755.15 8724398.702 9097045.018 17181061.19 10493454.23 7427048.203 12251554.15 4606238.663 5582680.033 9584304.754 9601154.657 12982544.39 7954338.998 10916190.01 15692462.67 13409997.01 4828240.974 13081817.66 4865997.831 5120832.135 4345372.75 8927796.115 C13876 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphonocholine M+NH4 Unique NA 762.6182 64.6 4 762.7283_24.3 0 0 0 0 0 0 0 0 0 0 0 0 701766.5705 0 0 0 518805.5218 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 624334.5237 1356067.709 0 0 0 0 0 0 0 1018509.934 0 0 0 0 0 775987.6799 0 0 0 0 0 0 0 336543.3698 0 0 0 0 0 0 0 0 0 0 0 113500.8886 0 0 0 0 0 0 0 0 314500.4083 0 0 0 0 0 0 368390.2332 656580.8175 868048.4043 0 0 0 0 0 0 637716.7291 0 543960.1298 0 235047.5484 0 0 0 0 0 1273081.72 897158.1037 444969.651 0 0 0 211505.4125 0 0 0 0 0 0 0 0 0 0 0 0 1554913.005 0 0 647145.8788 0 0 0 274663.0843 0 0 0 0 0 0 0 0 0 0 0 520875.0427 0 0 375270.9201 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 762.7283 24.3 4 762.7836_63.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1693558.552 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1603887.202 0 0 0 0 0 0 0 0 0 0 419571.0094 0 0 0 0 0 0 0 0 0 0 0 0 0 852827.8734 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1788398.605 2342758.478 0 0 9798601.771 0 0 0 0 0 0 0 0 0 0 0 0 1916524.859 0 0 0 0 0 0 - - - - - 762.7836 63.4 4 762.8172_65.5 9734044.317 5330621.274 5424107.853 5326235.048 8449858.983 8215748.422 8088101.022 8152220.054 8267229.951 9119142.95 8902951.622 8678067.478 7945375.101 13094114.58 7999682.125 13688702.36 7763962.901 7896869.713 8599767.206 8244861.343 7880508.421 9973596.638 6365096.605 11422543.25 8290597.792 8097480.875 7749265.305 18622035.95 12880451.26 13431583.33 8462164.254 8528879.768 11309125.54 8887498.262 11461968.56 8166894.317 7643079.849 8510564.139 8039886.274 8397563.866 8830135.717 13245960.66 9189025.068 13306934.64 7884168.808 8077200.511 5048037.28 5238931.538 4742693.608 6748951.392 3624513.087 7409681.802 6604661.781 11921101.99 10557043.87 9038151.24 8397196.554 9756346.087 15876792.85 8491585.266 9814318.994 10036920.27 17766106.39 14607944.93 14071626.22 7363529.683 8212163.446 8583533.823 8491953.348 8839736.716 8922476.28 14565855.61 5177091.667 5179586.886 8745726.008 9771864.065 9095206.918 7679627.744 8355868.69 9566461.441 9418160.629 9707075.194 9098024.581 9288680.116 9852603.981 8441009.715 9267212.306 9103552.755 8463810.953 9340577.19 8697337.618 8350788.961 10065701.6 6502111.273 2654830.962 3114281.067 2793696.573 5496864.496 5931255.645 5937005.446 6891737.681 6771889.972 9368446.371 9175960.96 8760774.559 9313775.869 9125134.956 9602480.156 9591510.1 23001726.61 9012370.443 12239943.12 10000116.37 8934067.402 8239791.664 8560435.2 8853313.361 9310657.113 8898729.798 9266855.525 6989879.07 6967513.468 8849993.378 8817157.345 8766803.96 8813377.717 8865895.353 8930227.406 13926199.3 11892350.24 9475261.445 8558671.55 8853091.747 8498374.366 9236060.623 9008520.65 8520610.23 8789005.138 9228586.094 8757932.226 7710280.445 7457267.499 5861271.493 5616603.912 5228748.393 2562868.149 2473851.544 3146309.667 8987979.91 5238995.341 11990198.73 8839214.933 8053132.429 8582299.429 10164708.71 11072803.79 11158567.59 11420285.49 9500641.904 9226064.858 12818142.69 13540426.99 10855940.46 11042428.93 12061372.87 9859387.93 10696720.65 4931897.257 4210070.729 12260981.75 10630917.42 11215601.26 7324999.935 9902271.779 12282065.33 13420506 11318110.27 9582446.342 13735526.32 9866248.379 10742446.31 9342750.978 11809361.14 10083346.45 11367381.97 7199384.391 7301118.211 2854808.049 2575380.26 827202.6656 6087770.977 - - - - - 762.8172 65.5 4 762.8373_53.7 0 0 0 0 17078716.91 0 0 13507545.83 9120709.447 0 3851607.498 10026523.5 0 7284398.193 9450683.867 0 11635094.71 0 11900313.27 7004750.154 0 6474530.856 0 20896913.48 0 0 7068997.772 0 5665679.693 0 10907015.7 0 0 14269170.37 6372654.787 0 0 10538543.13 8305349.176 12309125.41 9739475.9 0 0 3991066.6 6369065.961 0 0 0 0 0 0 0 0 0 9514929.2 0 0 0 1925313.009 0 0 0 19460491.27 0 0 0 0 15343743.76 2727992.534 12472261.24 6692691.753 16183254.41 0 0 0 14472657.45 9751153.672 5548395.497 11346180.17 17836453.09 6044650.821 1277486.95 6470161.531 7043044.169 4985701.269 12378260.5 11120198.54 10431000.37 16794635.94 6000939.988 9332944.723 4223505.176 0 0 0 0 0 0 0 0 0 0 5105189.059 1132589.733 9226927.081 7008630.694 12857331.84 8131943.367 11341966.56 0 7474500.493 0 16761451.74 13442356.57 0 0 8812088.148 0 18230741.55 0 0 0 7647526.597 0 3948891.164 0 13875423.66 5591541.573 0 9162631.957 12314050.64 3755111.911 20183577.94 18476553.83 7559385.271 14341101.1 8854512.519 14693337.58 2325902.494 22912419.22 6180707.561 8426620.704 0 0 0 0 0 0 0 0 7394151.951 0 5824153.27 0 0 3985994.78 0 0 12356518.48 0 13991640.76 10481478.41 0 11104019.95 0 6130126.346 0 0 0 5388255.586 6293865.708 0 0 5723915.248 22721410.65 0 11047531.82 0 0 6866267.663 12273076.37 12142463 10536743.74 8601698.936 8621617.901 7501674.628 0 0 0 0 0 - - - - - 762.8373 53.7 4 762.8737_60.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1850459.553 0 0 0 0 0 0 0 0 0 4840574.193 0 0 0 0 2173870.664 0 0 0 0 0 0 976057.6928 1969018.405 0 0 0 0 0 0 0 4444386.823 0 0 0 2802952.898 0 0 0 0 0 0 2021431.804 1672835.07 0 1926740.28 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1513526.621 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2098598.198 1961565.743 6126172.198 1666628.927 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2396833.478 0 0 0 0 - - - - - 762.8737 60.7 4 763.0326_26.4 0 0 0 0 0 0 793933.9923 1991088.85 1094140.53 2145013.739 1903535.109 1308236.422 1826219.769 1511801.296 1299379.251 1259644.336 1392847.184 1148719.566 1766060.188 1226277.608 1652040.686 1002309.641 0 1762509.028 0 0 1195850.791 2418708.091 881299.7057 6782807.03 1998175.094 1207397.03 0 925506.8819 1424847.276 9214804.825 1310346.602 945885.5456 877037.0454 1378041.768 1207472.114 4935686.781 997799.3088 920450.7627 0 0 0 0 0 0 0 0 0 0 2982290.085 906026.0588 0 1085355.873 2609203.884 1142365.988 1094113.871 640074.0454 3067127.049 1706107.174 496814.9736 4566808.754 4460507.293 1054610.17 2574684.561 0 5672346.063 3047684.476 0 0 1553789.211 1694678.99 0 0 1460588.093 0 3159743.151 957505.5878 2857921.629 2688309.987 3098896.651 2172623.516 1526007.399 426368.6466 497566.7269 1278974.271 972985.2854 2664149.911 0 0 0 0 0 0 0 0 0 0 1208150.114 3047054.795 0 806905.4914 2325836.682 6029793.922 6576945.966 1803238.362 1510927.508 743824.837 2540739.158 1958490.207 2281190.187 3467979.501 1911781.454 2390708.793 1705896.788 0 0 0 1266403.504 994704.6207 2469582.407 918350.3653 0 790719.103 3478342.28 1484523.371 545614.5855 1147942.551 3823382.014 3270063.24 556744.1768 530774.3443 575544.2525 474534.8689 1588645.598 1113386.854 0 0 0 0 0 0 0 0 0 0 1351639.668 786676.2948 849225.9753 713418.0884 1312468.255 908488.0051 8051439.778 11370839.9 1917320.725 931564.2319 1404795.798 873883.9924 0 924662.9807 1850134.889 1225429.475 1748675.377 0 0 1554300.367 1312620.478 2723100.021 1452481.8 1398001.782 1375759.67 1969485.141 1290512.481 2853501.725 0 1686239.864 1520819.494 2199089.608 1225674.22 830360.7822 477044.7872 0 195147.4477 0 0 0 0 - - - - - 763.0326 26.4 4 763.1302_78 0 0 160401.6239 0 897084.3981 839325.7995 0 0 0 861530.95 0 0 1391018.371 579862.411 0 1033738.806 0 1125556.089 0 0 529504.6296 0 0 0 604690.0449 807476.2685 0 0 2343600.326 0 0 0 876929.8424 0 0 0 0 0 0 0 0 666627.0204 662939.1615 572505.1804 996285.3599 1086703.418 159981.0063 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 759450.6099 0 0 0 0 0 0 1708800.472 528993.3816 0 0 0 0 0 524263.4392 0 0 583913.4646 541766.5094 0 0 0 0 0 0 0 0 449976.8307 0 0 0 0 0 0 0 0 0 731700.965 0 0 0 0 0 0 0 0 0 0 0 0 370446.5563 0 0 2079859.999 0 0 0 2595191.33 0 0 0 0 0 778381.0909 0 569007.3099 653185.7971 0 0 0 0 0 0 0 0 304856.6573 0 0 0 0 0 0 0 0 0 881399.852 1684775.21 1611337.68 2505673.096 0 0 0 0 0 524839.219 219938.2887 0 0 86566.9337 910720.9043 1141377.874 536476.8023 0 1059595.872 0 0 2233996.027 102252.2218 1231062.75 0 531399.769 239119.838 0 0 0 0 C00005;C20745 NADPH;TPNH;Reduced nicotinamide adenine dinucleotide phosphate;alpha-NADPH M+NH4;M+NH4 Multiple InChIKey=ACFIXJIJDZMPPO-NCHANQSKSA-N;NA 763.1302 78 4;4 763.1906_23.7 0 0 0 0 0 0 0 543231.8666 0 0 132342.9287 0 0 0 0 0 0 0 0 0 0 0 0 1880580.853 0 0 0 166432.2886 0 1627340.023 0 0 0 0 0 3137005.785 1170131.658 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2756084.135 0 0 0 47481.07116 0 873925.313 0 0 0 116467.8958 1035635.616 0 1762321.439 0 0 596523.7092 1892120.928 0 0 861227.4577 0 3572209.583 1176286.417 175035.0336 2165111.059 555523.9612 0 364537.6427 509805.2077 478753.5967 0 2296258.296 0 2068381.565 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 719322.7706 485651.5679 307998.8137 2532314.052 995903.2487 655041.2667 0 0 0 1210028.323 0 0 1198504.569 0 792907.7188 0 0 0 6614342.852 0 0 907061.9702 0 485754.0715 0 1629409.424 0 1350947.004 709742.9729 624611.6929 461828.284 0 461916.1872 706417.7016 472895.9645 3251662.711 0 0 0 0 0 0 0 0 0 0 0 0 2521773.924 1706004.518 0 227615.3729 2826797.935 3620358.323 777269.5921 0 0 0 0 4526174.974 0 484143.7193 0 0 0 530964.3094 490258.0145 822511.2442 977576.8993 174711.9113 1486200.685 0 338630.1797 1409287.581 0 817600.9538 625776.7792 0 271212.8002 309632.763 705050.5422 0 0 0 0 0 0 - - - - - 763.1906 23.7 4 763.5117_55 4525727.287 1607710.65 1263440.898 1141806.089 2585120.677 3569414.711 3578189.74 12085317.07 10693410.19 7670390.528 8236531.39 5698887.397 5408710.431 12003454.53 3987439.925 14456952.89 7884452.824 7512075.894 16426531.05 7947798.151 2647892.989 14923629.86 3018080.079 11918725.62 15787742.7 3762595.556 2764835.31 1906371.289 4359458.348 8896700.71 9046117.952 6539253.34 4507821.705 3780576.122 5716529.228 6932144.261 2671178.042 4202917.97 2371343.955 19435272.54 10345534.11 7830248.681 4061362.143 6142140.541 4366533.733 7119055.896 3034221.85 1342682.525 1643102.871 6561777.525 5563694.796 3134696.337 4907468.235 5012228.024 4857600.161 4151849.669 0 5814263.557 0 6076246.646 12013314.66 4636767.562 20467860.81 6976925.265 8645185.652 11354675.17 4285611.822 7572549.393 4431541.909 7016655.636 6734449.61 11978056.64 3379249.249 3468982.872 4367021.448 5403505.304 4253982.722 0 4487278.407 6952148.481 4615233.525 6441540.978 4710215.631 21003969.98 8780907.424 5360322.918 4567094.482 5182457.54 4742985.12 8106639.968 5068460.324 5663580.788 4585528.208 3649610.163 3355475.258 2555439.565 3515803.859 2021939.82 3928923.806 2925614.18 3228469.26 2348680.661 5417987.813 6227335.53 4065698.055 4014708.496 6985398.912 5834163.792 6771765.807 0 24300837.41 7553901.116 10240474.79 8169578.424 9127230.365 8029696.62 4321263.804 6979273.998 4362025.303 0 3354228.963 2599832.415 4736199.196 4784379.721 4014824.596 4377541.232 9261121.769 15621038.19 9823000.327 4399271.96 5381624.86 10215222.04 4523565.272 0 13958295.19 3956907.408 16664382.44 6810649.103 4182253.377 8206024.55 3445943.817 3451521 3355550.072 3195823.234 2424924.841 0 3395032.409 2101202.803 2946147.759 1922076.058 2165486.248 0 9692028.75 3769591.847 0 4562532.175 8936187.86 0 10096669.47 16150108.48 12053703.44 5558583.024 5709054.47 0 0 6347228.445 0 1836708.695 1829454.445 5966458.603 11007881.88 0 7177782.03 5656791.827 16207609.13 20364351.15 4542608.126 0 13543452.49 3139092.017 10084831.18 3518883.76 4357128.065 4698251.839 5802508.138 3313127.344 3418754.303 2590625.063 1697648.098 4124372.727 4209827.384 C11056 Spinosyn D;Spinosad factor D M+NH4 Unique NA 763.5117 55 4 763.5214_37.3 2447654.702 2048998.644 1849636.152 0 2486323.016 2458730.958 0 8604420.996 4327011.472 2958088.738 0 0 0 0 5184789.543 0 2558612.783 0 0 4080571.003 2937627.997 0 0 0 0 2166463.161 5878481.292 8483031.144 3900963.177 20242591.71 12073041.37 3849398.722 0 3903502.921 0 27777663.2 5397227.634 4118162.815 2838023.771 0 6353597.17 4971224.488 4432113.04 4723955.65 2360700.508 0 0 0 1643101.999 0 0 0 0 0 6442047.67 5307498.775 0 4173824.206 0 7812457.008 0 4704490.24 4879171.811 0 6058235.482 0 7005992.991 6282331.448 8917273.825 0 0 0 0 0 5042105.872 9623421.565 7539271.025 0 8333111.21 7443401.568 8814242.081 5977745.581 13125594.62 0 9241806.504 8257716.887 9210110.187 3910334.659 8904528.227 3894639.707 6800497.414 6965770.331 0 0 0 0 0 0 0 0 0 0 0 10232306.77 1885068.144 0 0 13429135.52 0 0 0 0 0 11161123.1 0 0 8968813.798 0 8493154.938 0 0 0 4028056.063 9131009.76 8899315.754 5937845.304 6407871.157 0 0 8280954.593 9599024.009 0 13974151.18 0 0 5563361.928 0 0 8388252.924 10385781.37 0 0 0 0 0 0 0 0 0 1389187.912 0 0 0 0 0 3258442.045 23215864.45 21810836.84 0 0 0 4858588.985 0 0 8125820.192 0 0 0 1310798.64 6021619.107 4442326.597 7638302.307 0 0 0 0 3698289.244 15042499.96 0 0 0 5891761.117 5727342.534 5814555.068 2835848.819 1637988.311 1466197.996 0 1165433.888 0 1728980.544 - - - - - 763.5214 37.3 4 763.5579_26.4 0 0 0 0 0 756401.9222 3597364.024 8679203.479 9909579.219 7845802.041 8756808.243 11180520.37 14801081.93 11237559.94 7501694.242 10400944.27 10729086.9 8869471.514 18298538.85 8498446.854 6264059.643 8476919.233 2178231.181 15485766.22 0 0 8700497.266 18980068.2 4765801.971 0 15427967.67 7936537.091 1169143.645 6392635.246 24393225.29 0 7823097.17 6274354.59 7775189.816 17027845.31 9832500.654 8027613.31 7494399.306 7158281.356 0 3850990.067 0 0 0 10202340.5 0 0 0 0 11024092.11 5696479.329 5196857.38 10744253.71 23793664.22 11411491.6 10896119.69 8128537.69 11535938.22 7400779.288 7829686.137 16496023.27 8663627.675 9346303.898 10354060.2 7345295.952 23112455.04 14950188.24 0 0 7342061.152 9944780.789 9988541.816 7732364.76 8568133.58 13430126.19 8042053.184 7155536.714 12293511.64 10235168.95 11321601.51 8765363.786 8211327.561 7477038.869 6629099.577 8630487.995 4582672.55 9601485.847 0 0 0 0 7631752.561 0 0 0 0 0 8434218.892 10095801.52 6367361.15 4557394.793 13256060.69 18809831.76 24218261.53 9143522.807 10267759.97 6853378.608 12371142.2 9344035.668 13321445.28 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181378.3541 449874.3547 672442.2317 507518.9361 1149146.544 929423.5882 0 0 0 0 0 0 0 0 199800.5811 0 0 0 358508.5257 442162.3196 0 0 0 384192.033 1058213.105 998807.6781 499660.3331 0 0 773359.6228 422716.2762 0 0 643391.7281 659166.4598 402541.0596 0 496215.5903 1326608.687 1061563.8 1028378.481 14025.6951 845750.9275 1083801.343 1119551.593 301839.4327 90700.84144 780713.2388 754849.372 818099.3447 782871.4448 0 0 0 0 C13704 TS-TM-calix(4)arene;5111723-Tetrasulfonato-25262728-tetramethoxy-calix(4)arene M+H-2H2O Unique NA 765.0446 191.3 4 765.3334_23.3 0 0 0 0 0 0 0 0 0 0 0 0 1734339.156 0 1343998.116 1012482.997 0 0 0 0 0 137699.597 0 0 0 0 0 1043309.755 0 0 2237349.991 0 0 0 0 0 0 0 0 0 0 0 0 1028295.088 0 0 0 0 0 0 0 0 0 0 0 659318.2382 0 0 0 0 0 476780.8366 437387.4671 0 0 749347.8568 516485.3231 0 0 0 711905.7 0 0 0 215881.3229 0 1197105.196 303924.93 0 0 0 0 0 0 0 0 0 0 375877.8675 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2692284.569 0 255305.873 0 0 0 0 0 0 0 0 0 0 0 0 804908.5573 0 415864.2479 541902.5722 0 0 1137051.579 0 0 725200.5598 0 186536.2108 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 501426.1381 1508425.195 102379.7147 0 0 0 0 0 0 564940.4294 856169.2229 281212.7332 942250.5326 412214.3426 0 0 0 489689.7771 0 0 429175.3232 0 0 0 0 0 0 0 0 C05322;C09371;C10569;C11250;C16708;C16713 7-O-Acetylsalutaridinol;Salutaridinol acetate;Capaurine;Androcymbine;Demecolcine;Colcemid;Isoandrocymbine;Floramultine 2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na Multiple NA;NA;NA;NA;NA;NA 765.3334 23.3 4;4;4;4;4;4 765.5018_55.6 0 0 0 0 0 3702378.142 810834.9603 1091303.478 0 1288730.722 996307.959 1146052.354 0 2936898.098 862636.7239 1132546.104 1048754.447 894405.4637 1522490.924 0 907578.3454 0 696624.8053 1151496.125 1033460.053 3389561.448 1616840.874 0 1095190.935 0 0 2215079.78 0 903962.5284 4178301.7 0 822690.3853 1085072.605 904006.0845 1078755.556 1017722.228 2866551.807 1076690.713 1585679.954 4400105.689 0 0 0 0 0 0 0 0 47993.41328 1681408.395 909302.1502 2370136.777 0 2677231.136 715136.3136 0 1106859.563 2695975.055 1750744.443 1748306.889 2597358.852 1344121.362 1311789.14 2719067.071 0 963051.3507 1301989.921 0 0 1395466.008 1751769.966 1129133.06 0 591758.058 831806.4194 2165524.707 1838158.896 2714779.975 643751.2193 977143.6654 2282099.811 1539621.228 1705450.932 1290233.658 0 1500965.365 1579223.113 245427.8229 0 0 0 0 0 0 0 561494.0769 0 1371888.187 958481.1505 1431875.722 1155679.231 1542808.665 0 1202827.325 718595.6486 1094515.017 0 0 0 0 1124449.573 0 819165.6506 1560915.328 0 0 7053882.287 0 0 0 1527942.589 6684456.123 1039823.483 0 936569.1518 1422822.744 926044.1455 1213743.221 0 1357962.181 1250296.716 1056283.314 0 1398832.92 0 0 770830.7339 0 0 0 0 0 0 774160.5934 0 1522361.826 0 368535.4453 308662.786 823571.0771 1169118.269 0 0 5143309.401 658586.6107 2186642.869 0 2524920.637 2832837.985 4390511.411 756074.6668 0 0 0 1550614.148 1193777.509 1702207.531 0 1013818.89 1628608.851 1843080.977 0 0 0 1552070.618 1665057.855 1385446.054 1154967.966 1207798.55 1340923.166 0 1012252.928 0 131941.7805 0 0 C14044;C14045;C15935 C25-Allenic-apo-aldehyde;(3S5R6R)-35-Dihydroxy-67-didehydro-56-dihydro-12-apo-beta-caroten-12-al;C25-Epoxy-apo-aldehyde;(3S5R6S)-56-Epoxy-3-hydroxy-56-dihydro-12-apo-beta-caroten-12-al;(2S)-Deoxymyxol 2-(24-di-O-methyl-alpha-L-fucoside) 2M+H;2M+H;M+Na Multiple NA;NA;NA 765.5018 55.6 4;4;4 765.5164_45.7 21419087.21 22892992.45 26330882.53 20655577.6 7063655.222 8996102.182 6999593.182 8701195.458 16503189.8 9979970.531 11456833 16071459.74 8357572.571 14561490.31 15831402.48 11619274.4 5849106.662 7837671.919 8810940.784 13042539.35 8869740.22 14183026.49 5028887.447 12345058.33 6879139.5 8323470.529 8366057.924 14917347.94 8953424.313 23767043.26 11341430.22 10588917.55 8862790.319 6777143.377 9288218.896 26738617.84 15015351.39 9327308.687 5600554.711 10233873.5 10473352.22 13198369.4 10540677.1 11257104.44 8778149.314 8643510.269 26740371.72 26361597.35 19336104.79 11293420.56 28603216.71 24345893.36 4981791.934 4621534.116 12663017.23 7754333.367 8526921.366 25387747.05 13452796.26 9891663.428 13759002.06 10050032.15 14294599.34 15818487.58 10301532.16 9486014.69 9894285.618 8628573.824 13415395.59 8278707.742 9645992.459 14656921.35 3501038.87 5252795.337 10001275.74 15180459.97 12779442.16 6976044.591 9601224.501 8740546.394 11845117.85 10369035.76 27961755.73 11630774.92 11763138.69 12350936.6 10708083.69 11323983.63 10559115.62 11780348.87 10230371.98 8583856.253 7285053.307 0 25629475.36 26621393.75 15591001.22 20568570.17 14773864.22 14229708.83 2867330.984 2756694.486 10632559.41 11373023.69 10256716.91 8825663.4 14795665.09 23055293.57 15858840.66 4400941.989 10967839.51 19344919.29 11734918.5 15409551.47 15736186.05 14712282.1 18224937 15846929.08 8622510.494 13163817.93 3109126.376 3463258.069 8938728.344 9543764.46 14213393.54 9928993.872 8550613.574 10815488.67 31234267.35 14596638.02 14253880.37 7897020.634 20145330.92 15553934.9 15097626.62 9105909.726 7524360.266 20173258.81 13863253.24 12813975.06 4796862.272 6031933.322 9597149.399 14069064.59 17169989.16 11183723 11386001.09 12859246.42 5032424.46 4727855.27 12018600.54 7879438.441 17746646.18 7853054.685 17592194.74 9153404.513 0 27519337.37 10644656.24 8933532.005 12885523.38 16224812.68 8625641.285 9152675.083 15682421.18 10963753.63 14644788.8 5355583.597 3878441.366 13102738.14 10353023.63 12021337.36 8893516.671 11806046.84 12139355.84 14640222.86 21317322.18 28010756.33 15331191.99 7855745.988 10937844.29 12429790.15 9099274.427 9600393.347 10001809.76 7921759.063 6902653.459 20975386.07 17038193.06 13752234.39 24082629.26 C14044;C14045 C25-Allenic-apo-aldehyde;(3S5R6R)-35-Dihydroxy-67-didehydro-56-dihydro-12-apo-beta-caroten-12-al;C25-Epoxy-apo-aldehyde;(3S5R6S)-56-Epoxy-3-hydroxy-56-dihydro-12-apo-beta-caroten-12-al 2M+H;2M+H Multiple NA;NA 765.5164 45.7 4;4 765.5299_27.5 10923489.22 8947119.456 12607855.61 12975850.86 0 0 0 0 0 0 0 0 0 0 0 0 291453.7079 0 0 0 0 0 0 3378778.616 0 0 0 0 0 14399156.54 475542.7989 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15387272.8 16921532.83 14357939.07 6427386.662 24816230.44 20225755.29 0 0 8211524.778 0 0 2121530.291 0 804675.5313 1090327.636 1507525.538 2726584.603 0 0 3137059.162 2626235.849 598652.8086 1772040.439 0 4085626.456 0 0 0 551420.1285 1755710.444 3521760.725 802728.3276 817504.3093 1003034.789 506107.868 826177.8027 3520261.083 2271548.811 898861.2656 0 844099.3085 0 1488221.705 1289942.8 1458243.339 2944827.569 0 0 24660252.19 28463271.73 10094902.25 9289026.494 12834232.94 8722615.22 0 0 526687.8676 507529.7156 1260133.945 0 3773915.905 9573638.825 7264354.172 1104590.898 447637.0674 14392401.99 2086764.494 3632909.797 8008076.973 900474.5355 0 4717883.87 995751.59 641602.5802 0 0 0 934614.9338 0 238221.2022 540052.5234 3558250.787 31777310.26 854630.7713 14684007.18 559051.3151 2994824.372 4812462.684 0 0 0 0 1624364.693 1131534.906 0 0 7415139.447 10425486.54 16452923.74 8046060.426 8990319.024 7438281.156 0 0 2232118.104 354171.0783 9367083.962 889587.6383 12543144.73 964192.9342 0 16983862.48 2038335.433 624528.3444 2452198.702 1381915.321 0 680341.7138 2390190.182 1235860.907 0 0 0 659003.5354 931729.2304 1726144.273 2224493.891 1561707.429 7914507.294 3278703.084 9126974.884 26406017.97 3589441.135 1174955.465 896864.1247 2245354.755 2315503.246 540641.5542 305650.0338 0 0 8717369.863 10448383.73 10007957.88 17510424.61 C18894 Spinetoram M+NH4 Unique NA 765.5299 27.5 4 765.5671_58.8 0 0 0 0 0 0 798483.2384 1019102.82 0 0 0 0 0 524734.6214 749871.3003 0 8445426.925 482654.3609 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17964721.96 404056.4384 0 0 0 0 608162.2334 0 0 0 0 0 0 0 595677.6297 0 0 729741.8137 708828.9558 0 1803824.105 894980.5643 1375397.663 0 0 1894196.342 0 0 0 2394878.153 1380216.689 1123371.027 1428724.503 2103904.735 0 2144835.45 0 1276045.79 1047524.197 1394056.429 0 1809466.643 745739.273 2252315.8 0 0 590210.0636 0 747392.2214 5088456.451 0 0 1475264.577 1559426.309 0 1413859.422 3079461.035 0 0 0 0 0 0 0 0 1130550.939 817933.6757 0 0 1314843.418 0 0 0 0 10893895.41 0 1027028.807 0 0 0 0 0 0 1101675.344 0 987165.0442 935220.6969 0 1145192.042 0 0 1579260.626 0 0 0 0 0 1330781.597 3308266 0 1153930.1 814011.6616 3570014.802 0 0 0 0 0 1012022.282 0 0 0 0 376643.0767 1110643.887 0 1625289.696 474391.178 0 0 0 0 0 0 1192376.579 0 0 0 0 0 1101116.112 0 1229820.923 2691912.2 0 0 0 0 0 1676098.166 0 0 0 0 1167597.366 0 0 1729711.613 0 0 0 0 0 0 0 0 - - - - - 765.5671 58.8 4 765.5778_56.5 7828158.385 0 0 6223814.285 14940432.6 15412517.69 10460533.75 12834154.88 14130220.55 14612240.05 10519733.92 9025531.885 12387425.31 12276932.75 7969473.834 12762769.06 20516519.35 11546644.82 12462409.07 12800581.19 17989981.27 11311624.45 8606923.688 7481743.975 12863207.44 12128353.09 17887874.21 14502368.82 10581548.08 0 13841742.88 11951373.37 10827241.81 19507564.28 22471205.37 0 10789860.51 12202847.94 12667168.86 10895949.17 16110626.71 11682972.75 11539046.64 13106009.3 10970273.23 10919123.39 0 0 0 3863325.485 5908524.052 5734747.235 12222589.57 9993541.077 12108522.59 16524079.14 11384949.52 12862031.02 11266975.94 12868583.58 16796168.27 14156077.99 16318615.44 14453835.23 13925749.25 11290429.42 16939560.53 11453453.97 10135394.69 15884398.6 12187698.69 13024620.26 16489175.16 12998976.76 12837105.22 19777633.75 18760606.01 10663999.37 13158269.07 11680425 11364429.56 16894759.78 13168020.86 11882792.33 12186424.16 11162291 18144414.69 11390161.62 12245463.18 21964245.07 14294534.98 10493430.92 10829904.61 16770395.69 5378869.643 5454914.824 4055761.106 5531704.344 5809203.238 5467853.052 9421747.995 10518276.09 11744490.86 12600396.74 14167014.83 16210080.99 14243778.92 13784599.88 13074837.76 16006092.72 10980156.84 12143793.21 17858526.6 12096531.63 10138002.05 11913898.18 9143729.803 13113163.29 11745179.99 20543967.89 10619644.03 11437968.64 21016605.83 13415700.19 10407516.05 11280450.53 16445437.32 12550073.26 15041906.14 11307571.09 13218933.72 11591505.71 13590991.16 11749287.52 13464672.36 13886863.08 12472845.76 19563492.06 14037282.82 17510330.89 15037675.17 13311122.73 8295605.295 5561413.895 4803081.598 4644522.239 5587004.756 4544158.522 10843728.64 12776014.93 13658495.47 13077100.31 14379026.82 10055707.82 18031568.84 12718344.91 0 22474580.57 13364373.15 9691318.607 15917476.17 15132912.47 11762466.02 21264027.78 12986056.47 11513300.59 16964612.76 12838367.07 12294607.7 10590817.7 14234812.73 19356980.05 9363101.048 11804449.17 15352241.51 17716538.25 10905460.97 11309952.58 18692467.8 14414196.2 14153785.79 15550549.57 13456495.57 13540815.04 12097550.81 8323761.636 13436477.31 4609095.079 5032184.079 6703605.627 7935397.455 - - - - - 765.5778 56.5 4 765.7308_23.2 0 0 0 11790999.28 5742345.699 4115307.458 0 0 0 0 0 0 472795.9846 0 0 0 0 1263962.522 0 0 0 0 1877601.748 1229277.901 5334926.222 0 0 0 0 0 0 358928.077 0 0 703456.5759 0 0 0 0 309505.8082 0 740282.0411 0 0 2547628.51 4472307.786 0 0 7213937.843 246473.7722 2194963.631 9326145.764 234464.2328 268863.9395 549505.5958 0 335325.2906 290608.6544 1675894.676 0 739052.6666 0 0 738465.5737 443725.5865 1182686.53 328495.2034 414503.1227 2811617.043 384409.1325 2389547.846 3694436.929 484660.0849 369674.5541 490149.9286 476570.7579 776656.0708 988802.2618 458499.5622 864603.2931 521040.1487 2393708.492 413723.0936 873113.1031 994993.156 348852.5453 608723.5565 744107.2994 312044.4505 736728.2278 772076.0463 2332773.804 649550.9092 3951319.639 0 3070016.548 10310031.24 315573.152 1144269.883 4275387.934 4853532.729 1469825.206 516779.1139 1202547.388 3347029.264 490588.5629 516487.5614 1147710.456 987671.929 965700.7993 728590.2583 0 813692.1798 855203.6718 1887164.364 474366.3155 989811.4611 599459.7855 1065100.531 2578905.499 802958.6699 920046.3431 434226.294 513851.2162 472535.7845 386726.0789 722797.2784 492528.545 847894.5554 487927.1549 446541.6111 346383.6521 907323.2015 1246897.314 708409.6861 1724177.318 353434.8445 930736.7071 5368464.882 847941.1911 3177932.623 647597.5139 458196.097 18270427.46 0 4384663.616 3005195.575 0 0 0 0 0 0 0 194260.498 0 2172527.55 1586863.757 78255.18167 1895075.446 1616266.494 4356126.365 0 911101.1313 2712265.579 271855.4697 7853284.382 1379252.076 0 1036453.353 240840.0319 987035.3006 835689.7018 445625.6079 817701.21 959028.7203 0 1927479.11 925201.3145 914865.134 278732.2917 905143.7591 0 0 0 3975726.924 301461.1305 4235425.183 6206381.291 10581213.13 3519276.077 C01968 Undecaprenol M+H Unique NA 765.7308 23.2 3 765.8343_65.5 11944978.3 8933900.768 7964491.211 8198812.006 12174752.79 11360236.83 13423817.43 12452962.34 11906296.24 12694271.35 12144763.33 13247358.79 12061591.61 12061874.67 12058584.86 18070202.02 11934861.84 13024641.33 13194681.4 12784142.93 11185442.76 14151933.6 10610278.36 13086102.83 11379329.21 12134239.3 12674918.85 20734440.33 17564278.53 13973497.35 12771800.32 12966500.65 12200956.64 13432657.99 13046235.6 11742507.88 11413336.17 12494302.07 12344881.07 12798946.85 13265279.62 12979042.13 12369378.76 13729545.54 11381785.99 11091101.75 7602764.88 7573075.873 7287111.358 6455660.665 5941886.73 6127266.62 11494845.92 11603246.96 15919614.38 14145795.57 13398180.61 14929725.06 14785985.65 13022054.86 15660088.45 14614998.08 17322847.42 11744158.79 15469406.97 13893082.29 12908657.77 13569744.14 12279825.7 12400261.64 14011273.56 13053042.39 9582547.87 9653181.094 13236618.2 13859544.53 13343184.88 11755238.39 12952913.55 13937936.65 14079065.98 13820196.39 13526969.14 13407967.7 13818410.06 11432055.45 13231587.36 13045624.9 13295621.26 13256725.54 12812230.37 11856662.18 10506326.01 10385187.44 5213632.281 5137909.755 5834222.074 5327792.981 6017359.059 5457642.328 10349614.9 10204235.94 15219164.31 14666692.21 13486818.79 15094736.56 14193329.26 14700560.87 15142585.98 10176679.05 14368768.97 12807169.08 15004754.02 13491930.77 12551430.5 13504722.61 14016403.11 14722791.19 12686803.7 14971957.11 9507796.039 10072217.31 14063350.68 14530139.34 12898197.62 12589466.21 14481142.47 13656925.88 13131278.72 12124718.8 13801333.73 13295899.39 12657770.43 13272245.43 13197131.41 13717013.95 12181720.04 12904811.75 13194076.38 12453369.11 10832007.67 10217488.37 5383771.177 5051165.993 5216262.153 5300045.794 7197654.255 7133206.97 10045296.05 9872931.901 14426671.57 13830647.9 12696046.66 12955121.49 12551198.91 14136482.66 15592583.58 14684705.72 13933736.08 12648544.48 14621891.74 14097770.54 12984133.86 14117758 13295543.79 13305143.08 13814441.23 10054716.03 9869636.9 13952383.59 13045445.95 15304486.2 12601373.8 12747591.17 13662284.54 13927201.62 15444618.87 13813457.77 14842106.73 12283086.03 13420885.63 12232290.98 15343808.32 12508142.21 12767650.28 10813434.2 11502870.04 7225863.321 6556729.056 6240880.431 9131763.33 - - - - - 765.8343 65.5 4 766.045_192.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267555.1346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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2934064.756 2255536.361 4403637.504 1321344.786 3202556.886 3624062.864 2823273.102 1262070.254 2132283.654 3380715.421 2766908.44 2218373.658 3338227.761 1210452.474 1935334.653 3707820.718 2543809.588 2924244.562 3368433.001 2331535.74 3555058.516 1675902.111 1058534.17 1027705.842 2068306.542 3009066.415 3814447.11 1666965.51 3245009.104 3840927.29 2138167.902 3543968.044 964637.8436 2870196.455 1048665.773 1123240.699 0 2193197.217 2530747.381 6653947.885 1939299.45 1297732.591 1390699.063 2566828.384 1743274.342 1328966.449 2960843.983 2520858.82 3604404.215 4350497.916 2824786.709 3089709.514 3073670.218 2203254.559 2942525.069 4117582.726 2303406.441 2057412.358 1458395.971 1287308.865 2090787.877 2285929.596 2081585.767 1772054.971 1376938.385 1661102.814 2258471.885 1593217.132 2994662.696 1880141.361 1649477.464 1670619.492 2349323.688 1311349.315 1611845.282 2616567.098 1352265.466 2143264.398 2360452.193 971202.1333 2454659.276 2411968.016 1672978.084 C07397;C16524 Quetiapine;2-2-(4-Dibenzobf14thiazepin-11-yl-1-piperazinyl)ethoxyethanol;3-N-Debenzoyltaxol;13-O-3-Phenylisoserinoyl baccatin III 2M+H;M+NH4 Multiple InChIKey=URKOMYMAXPYINW-UHFFFAOYSA-N;NA 767.3352 65.5 4;4 767.5007_55.6 4528030.848 595877.0231 0 577209.4248 924735.8203 0 1094477.461 1571352.176 1249269.947 1693220.048 1416826.624 1349916.801 0 0 2486497.079 1410238.338 1213258.288 774346.9004 1339023.567 1002585.585 1071510.24 3780483.401 1951072.443 1242194.015 1541225.409 955850.2185 1943915.439 1625857.066 1143503.306 0 1188239.329 1131381.159 1694858.922 1312007.926 1416930.083 0 1196235.735 1313475.701 768631.2923 1474694.207 917300.2662 1504815.77 0 1396653.862 3179531.771 925170.7075 0 0 378978.1971 0 0 0 0 3685723.962 838640.2631 1406848.907 1022438.195 1013918.058 631222.0963 1462968.442 721401.3863 0 0 0 2156232.836 915018.376 1254072.984 985642.7156 0 1634873.272 1754538.918 2033811.041 1627426.998 0 1506803.484 1791650.646 2973333.578 0 613791.1614 1103644.677 1282142.6 1707093.45 0 1665117.605 2179708.261 2148964.567 1154982.896 886562.4761 2175017.042 0 538396.8146 1785109.714 0 1136785.959 0 0 0 0 0 0 1771813.847 1920264.768 1310186.058 724235.7022 0 1402383.394 0 0 0 740917.6026 763910.4396 958270.8974 0 0 0 0 993267.535 0 1143986.582 1339589.732 0 0 960373.8963 1336689.713 1549868.289 2061543.234 4652311.367 1857691.76 2335565.718 0 1111865.473 1331427.002 1642531.907 1695036.321 0 1089618.252 1302406.441 1133699.515 1591443.8 828913.5479 0 0 0 0 0 0 0 0 0 751719.0996 1233962.059 1142846.943 1146047.236 1177055.703 0 0 0 0 0 0 1386540.1 0 0 1415879.205 5184477.754 1437452.394 1211784.404 797509.0285 859724.3371 1450509.869 1284339.894 2356535.214 960520.8304 1223032.794 1743922.2 2004101.974 0 0 0 0 1420829.503 1246076.539 1364143.658 0 1553836.064 0 0 897276.995 0 0 0 C20777;C20778;C20779 Gypenoside LXXV;Ginsenoside LXXV;Ginsenoside Rg3;Ginsenoside F2 M+H-H2O;M+H-H2O;M+H-H2O Multiple NA;NA;NA 767.5007 55.6 4;4;4 767.5078_47.4 7936942.762 2914272.253 5462460.81 4197005.471 7828714.195 0 3898256.041 5636325.885 8079622.526 7926470.029 6471833.592 8959027.907 11582126.94 22223563.51 8243259.725 8194714.505 7361477.938 4659518.49 12034570.69 7099346.634 7681534.399 11095674.54 3730960.761 7921156.738 5413553.848 4988673.594 7210896.537 24531979.75 6004032.981 8042933.987 7127335.767 5815791.708 5119602.998 6573141.712 9646877.72 6995799.763 7316737.783 7286256.417 7608692.805 9388568.029 6877250.554 8970718.768 10586653.32 7230889.68 6564266.628 6107281.658 3442860.622 6037121.705 2241703.258 3225471.016 2778944.016 0 3557701.925 3580347.889 10453187.89 4585081.587 5400224.509 4644233.315 6088466.403 5645941.008 6897303.017 21546869.11 14747292.8 10210941.15 7119800.949 11214889.33 6523114.885 5221182.935 14002006.12 4899156.683 12666994.64 5819587.232 1355872.69 3298923.942 5942479.189 12414995.72 8164237.939 9144752.082 12482460 6320842.37 11150916.13 9906103.639 7598823.574 13004113.36 8236808.281 8734889.357 5920455.323 8397311.099 8572819.775 11097660.89 7051978.259 5942781.278 0 3712283.298 2388235.531 1428594.076 7196838.615 2990324.705 1838307.871 2742400.233 2180044.136 1844507.455 8182481.622 8885423.131 11393918.63 6324419.244 9691106.065 18316032.59 14859556.81 7418026.072 6338929.784 2787762.238 9477084.183 0 0 13821716.44 6079996.992 14371571.52 7910570.354 6152749.415 0 2841442.602 10940296.42 10019847.78 8442500.077 8485825.109 4849879.057 7045689.532 12457667.56 10245773.67 9261978.804 6933980.733 13756432.55 9965929.048 7524189.9 3996140.186 5792343.972 8290649.195 12788496.46 9736302.656 3867932.632 0 2111153.835 1395575.693 2516083.199 0 3515572.828 3610589.065 3903419.547 3310110.536 9478461.719 6362956.209 5055492.41 6643935.291 8277636.746 7577884.516 15373547.24 22751053.74 11347967.14 7491160.899 7591536.429 9336399.183 9019864.869 9734484.514 7423659.987 10490073.34 7337802.002 3183123.942 3852957.622 9187752.422 6316288.593 7913349.287 7136380.4 6989674.721 7785034.014 12026872.9 8661231.017 10643843.6 10142940.37 9562860.016 6117673.705 10889930.24 9114705.784 9261945.57 6538757.702 5532770.364 4436422.723 2975188.916 3613039.707 3073526.465 14411160.99 - - - - - 767.5078 47.4 4 767.5362_29.9 8838541.174 8775630.672 10496886.24 8359132.219 0 0 0 0 0 0 0 0 7138178.98 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11405148.89 0 11793352.65 5034046.844 10961364.85 15098671.15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 678135.7027 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2166948.409 0 0 0 0 0 0 0 0 3200569.787 13890655.09 10358795.85 6755660.701 11117768.93 6091886.471 8747947.212 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10951127.72 6245499.779 10569299.28 7559891.796 9100320.458 4950285.599 0 0 0 0 4115199.664 0 0 0 2065008.958 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5570726.377 5491054.475 0 0 0 0 0 0 0 0 0 0 7553032.138 7003393.696 8684283.249 19016670.43 - - - - - 767.5362 29.9 4 767.5657_63.8 0 482702.9503 0 521460.4898 2192488.97 0 1392051.825 1665969.776 1305885.276 462872.2 2535429.285 1399281.124 2888560.923 842274.4558 858940.0923 8122626.897 623286.0287 501706.3464 478081.3279 472529.8827 1536033.641 0 0 0 1487875.188 2172007.442 934707.0132 0 454793.271 0 11042251.68 469877.6547 2843029.162 0 993964.8798 0 1418773.5 1277633.963 2143960.196 11317038.6 784080.2839 0 0 1014435.868 0 1245553.935 3612352.831 2500307.476 1181864.931 0 0 0 3437066.412 1944544.99 0 2071565.225 1010846.397 3049970.967 2472971.003 0 1076903.355 12562559.59 0 0 1708461.945 6866597.688 1898126.338 4287367.464 5695635.35 930331.8239 907510.6363 2864170.461 3173610.483 922160.2551 5643620.891 2247733.964 1297714.593 1321331.501 1203052.04 592129.6877 1576277.547 1925779.207 0 1157041.699 611374.7507 2269673.88 1239177.122 1463973.038 1416377.089 0 1091138.83 535088.3846 4332998.173 4963627.613 745430.5747 0 0 0 50521.93531 67525.09821 1317469.175 1745125.865 1037474.87 1308999.315 0 4110674.71 1627553.612 2180678.957 0 0 0 3182202.178 2682122.392 0 5410400.06 4549235.656 1485073.626 0 1745456.758 0 1217269.536 2208433.847 887859.6108 1165719.83 560008.2231 0 0 0 3390420.547 0 1190206.254 0 0 0 0 0 1626736.638 813420.7689 0 1176974.734 8804627.722 0 0 0 1435573.858 0 2522394.318 0 1714456.701 4139183.826 0 1931884.821 1650121.358 1263286.431 3656813.634 0 3004343.912 0 0 0 0 0 9014587.363 4566634.934 0 846813.3408 478131.4304 230329.5041 3952179.389 1149121.409 0 0 3524132.066 275291.3295 0 1521408.914 0 0 0 1697264.821 1423482.291 1225671.974 700027.2218 1353579.643 668880.4241 314816.2281 2424975.29 0 974844.6608 0 0 C11306 Acetylleucyl-leucyl-norleucinal 2M+H Unique NA 767.5657 63.8 4 767.5733_54 22224790.63 24668636.94 28245684.42 15362190.94 17702984.75 32489874.11 12799863.18 15263098.5 15587349.24 12882454.78 26455656.03 18024051.7 13153717.25 17883956.08 13424831.16 29743645.88 11497205.96 25218433.22 19230543.82 17180693.49 13774488 16246345.3 23624875.91 24371673.35 14716490.23 20608277.21 20354657.7 18061390.74 13583025.39 20449299.17 17195972.95 16542139.95 14858008.83 27813218.11 15054357.87 16954511.8 13880184.26 13167699.69 18224903.24 21857951.59 31831000.09 13827702.57 13894971.31 14077566.33 17362461.3 21094184.41 29737896.38 39430409.2 25402939.41 27043928.05 32521732.03 28266644.07 18603164.88 17120765.89 18842198.23 19348276.34 16522567.85 16908588.91 16862064.11 34134143.52 20759909 30469073.72 33703396.31 15033084.61 11855539.4 15909509.35 17562140.9 14832006.11 12337254.59 12678475.21 24620718.9 17460332.01 18129015.68 17846332.52 26516755.55 19023249.52 16530327.62 12358443.49 13934501.84 19139657.45 14530028.47 24759466.05 15527653.62 13756917.92 11602134.92 15796174.92 10278745.47 18079540.98 16991190.25 17681775.33 11156037.29 13761992.05 24978740.87 17222853.27 35276073.91 37639971.14 25396873.24 23691812.39 21783723.13 27754480.79 19551402 19500117.72 15028799.48 13960666.24 16024670.37 13939749.6 20796862.31 19680311.11 18308404.43 37615814.33 13326216.38 11983728.25 23288637.51 27242875.73 16122915.72 14348710.66 18971172.81 10081800.71 12893207.17 17270215.85 17820440.72 21451259.58 15428884.51 15260833.08 14079648.18 12965930.95 18523277.87 17728826.41 17599413.47 26311958.38 20360100.58 29993154.83 17918376.66 17119268.88 21400039.28 14382037.69 16671066.32 13878097.93 21810097.12 15251658.07 34034265.49 31019263.99 21359454.1 22597087.74 19891917.18 26747521.69 18967910.33 28888880.28 16976964.09 18492418.74 22271124.9 11776846.86 35130484.97 10826277.32 12077104.18 10376703.78 17527065.78 12063456.28 34305311.25 13417116.08 19102463.75 16566330.25 23035597.43 23363398.82 15031732.75 13159324.99 14302659.87 16254620.29 16594593.2 15364203.69 20489651.93 16044837.63 12009224.28 16916915.02 36326424.34 20331419.24 34584659.45 16157650.93 18671391.99 14416767.31 15758176.84 13884167.44 23029094.1 14939078.93 14007162.1 14700359.81 14293843.15 24670328.58 25906106.15 25597066.97 33049035.94 C13876 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphonocholine M+Na Unique NA 767.5733 54 4 767.5806_56.4 8702975.666 3747861.14 12784720.13 9485158.446 3550842.75 0 768084.249 4920895.238 4435545.868 3742135.347 3231446.815 4832136.414 7798697.977 3349125.524 3002861.733 0 1623246.587 736568.9106 2927550.775 2519916.086 2206590.606 0 0 0 3319352.835 2998983.935 3418618.404 0 1473056.973 0 0 5365672.87 3235064.077 0 2300656.856 0 2157316.422 3188247.606 1779296.217 6368340.22 3667701.426 0 3908787.776 3548098.006 4564330.621 2135778.592 8586963.893 8951948.195 4570785.917 11623192.27 13539073.89 9231036.856 4955218.386 2669834.576 5265257.313 2310728.675 3165811.233 3689878.635 2104085.713 0 2777708.947 2960762.833 3302640.971 3742388.183 2550264.435 2261433.964 2820734.787 1996164.407 1745582.619 3133220.451 4830775.586 3121306.739 6177315.581 3420200.054 4049635.911 6747249.609 1786178.456 1682476.802 2030439.949 4825500.51 3995761.577 3281354.359 3792094.084 3738508.503 1536683.517 4707209.039 3459037.26 2508358.094 2674616.223 5648990.571 4210828.334 1557941.356 3431268.529 3387576.621 8770162.815 9454338.853 7383804.267 8099511.215 5879039.046 5120120.802 2730209.157 2298402.652 3696352.851 3266100.248 4265399.38 2987904.939 10957783.39 6476814.042 5937572.572 7963856.269 4112410.8 2528945.504 4045083.635 0 3160212.713 3559107.547 2850658.273 4235730.599 2922522.112 3836598.983 2414687.47 2469294.504 2623475.34 1826970.428 3066177.564 0 0 3484727.175 4844112.064 0 3178151.929 3423312.916 7328632.245 1305671.58 0 2506084.289 2140414.225 2623431.731 0 3203989.1 3643067.368 4806986.014 8302275.965 5120262.871 5326045.824 11962444.91 5563004.474 9061051.71 1237595.841 2992189.255 6826234.381 1112704.104 5227275.84 2332742.527 1559498.94 6555409.907 5345902.578 0 6991109.671 0 4974353.06 5037686.013 0 3604378.063 0 1404347.171 3449391.542 3308070.753 3128064.669 4755183.049 6114285.571 0 3381330.774 2730274.317 2591227.716 3071502.76 3242072.462 0 4379308.142 3913639.571 3959254.353 3118647.535 1471508.412 4400581.263 1487116.088 2618483.75 3054767.71 7289189.401 5312262.177 5866894.483 13236871.18 C13876 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphonocholine M+Na Unique NA 767.5806 56.4 4 767.6357_27 0 0 0 0 0 0 2162055.312 3583518.15 0 2980958.467 0 0 0 3427232.588 1569142.462 0 0 597391.029 0 2082062.243 0 0 0 0 2845029.695 3053362.188 0 0 4150953.121 0 0 0 5879884.086 0 0 0 0 0 1846625.064 0 0 0 1475520.596 0 4100427.135 2569273.425 0 0 0 0 0 0 668636.7595 1631589.692 0 1802987.397 2980439.585 3686516.002 0 0 600555.4726 3234954.679 0 4791769.866 3650432.192 0 2616486.248 1179345.411 0 3165295.306 0 0 2461545.67 635420.1927 3983798.843 0 2942618.266 0 0 0 0 0 0 0 3629292.766 0 0 1650951.458 4595851.403 7585551.437 3861295.039 0 4044748.236 4240237.242 0 0 0 0 0 0 2742340.76 1162596.631 0 0 0 4896149.27 1967562.194 0 0 0 0 0 0 0 0 0 0 0 0 3348833.154 1401335.806 2368041.774 0 0 2852396.976 0 3261601.259 0 0 0 0 0 0 0 3886594.384 0 0 7388498.735 0 0 3329096.714 0 0 0 0 0 0 0 2112641.666 2091924.538 0 0 0 2115886.686 0 5573626.673 0 0 0 0 0 0 2253713.396 0 0 0 0 2359189.285 2169796.802 2798802.128 2154771.907 0 0 0 0 0 0 0 0 0 0 0 2425774.889 0 8574799.726 2473899.683 2460449.269 0 0 0 0 - - - - - 767.6357 27 4 767.8848_65.5 3195719.519 0 930293.6624 989488.7419 7061969.246 4175848.463 3865547.735 2036673.801 3020234.848 3453583.867 2422503.156 3002947.846 1700233.242 2466118.889 2970169.092 3058792.54 1782491.463 5389039.336 1506396.453 3667129.214 2764750.919 4495414.523 4154969.285 8079857.187 4377387.891 5629659.219 1608949.802 2686050.453 3151595.015 0 3381042.938 2644698.44 2373219.305 3807564.134 2079312.012 3303129.695 6802808.905 2442778.694 2094869.81 3061656.263 3229339.508 5583771.65 3543278.588 3582659.325 4832446.969 4129790.464 1730960.403 2142032.944 3088121.283 1776392.927 2593741.176 3937131.658 3020456.538 2775636.536 4233301.285 3285869.299 2704719.169 2109493.3 2620415.032 1764605.699 3694785.732 3655217.391 4030423.057 4365008.336 1001411.067 3529449.004 3719544.699 2371935.484 0 2381199.177 2555619.018 1020155.842 3073323.466 3066353.65 3029121.362 2583687.68 3753886.349 3662915.282 2915278.034 1707396.39 2821350.767 5076223.609 3075934.799 3306612.351 9413155.129 2602465.044 4479827.606 2498280.503 1773239.085 4582176.047 5609167.029 2314744.578 4926361.643 5915190.21 3712452.004 5603555.98 1051669.347 1352153.999 1870851.385 2759293.684 2656390.139 2726831.873 5416277.907 3094552.822 2876321.302 2701350.48 3064634.926 2378487.135 4271631.504 2562195.293 2104835.742 1513743.716 6580420.083 3297884.012 3233184.657 3723625.666 4759080.598 1499766.232 3626263.141 1388353.377 2480672.592 3734680.143 8396648.828 3368506.699 2775303.186 2844731.864 1778514.225 3667422.197 2527643.293 3571171.527 4473401.049 2786129.636 4046625.398 3351892.944 4110635.481 4147105.485 2305590.083 2825519.961 3335324.294 4243796.099 2769844.856 2954867.123 3428832.911 2908525.017 3016770.73 2512670.894 3614561.499 5830427.219 3311311.683 2219785.507 3192181.839 2144119.883 2679705.525 1754514.816 3069397.449 2841919.416 6971309.937 0 5831709.395 2458063.461 5325146.429 4582751.294 0 4334184.566 2332290.601 3617424.336 3225296.967 1813382.899 2246989.699 2913499.655 2716790.057 1592490.839 1330256.872 1850743.512 2408119.944 5475548.789 2825764.686 1811162.184 4881881.602 2121497.057 4365205.989 4038631.253 4311515.899 3199225.019 3452329.341 3844741.753 2625736.251 5267593.266 2575609.197 2267313.569 1597530.274 - - - - - 767.8848 65.5 4 768.3335_23.2 0 0 0 0 0 0 0 0 0 0 846751.3181 0 623228.8765 0 0 3243348.749 0 0 0 0 0 0 0 0 0 0 0 2829112.947 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1784738.864 661712.2007 0 1083075.439 0 0 0 0 0 1002132.507 0 657295.7234 0 0 0 0 0 0 0 0 0 0 0 0 2461003.15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2333611.663 0 0 0 0 0 804323.2382 1822701.373 0 224412.3592 172170.6141 220675.5221 2498987.393 121054.5341 0 0 0 0 0 0 0 0 0 0 0 0 0 303309.2226 0 0 0 0 0 0 3249509.385 0 868905.9242 0 0 0 0 0 0 0 0 0 0 0 0 0 0 409052.8379 0 0 0 0 0 0 3475621.352 0 0 0 0 0 276577.3873 0 0 1078154.21 0 0 0 0 9560795.126 0 0 365970.8765 0 716270.1391 0 0 371007.0394 0 0 0 0 0 0 0 - - - - - 768.3335 23.2 4 768.5227_38.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1051850.316 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 560030.2044 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362176.5898 791299.6454 0 0 0 0 0 0 0 0 0 0 0 0 442426.2996 0 0 0 0 0 0 1069844.023 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1706374.136 0 591134.4404 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4932185.678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1519147.182 0 0 0 0 0 0 0 0 C15690 Salinomycin M+NH4 Unique NA 768.5227 38.6 4 768.5364_42.5 35794822.05 36119498.73 32365994.65 40364230.98 15109778.8 13090591.05 16246945.63 6682461.581 12565315.92 21646787.46 28215972.16 8281327.83 14872662.71 21302405.43 5463043.175 16332256.24 21944031.35 22024755.45 20538754.79 15259000.66 14222036.85 20752732.59 20650073.04 12335823.88 19729677.17 11702828.9 18371263.08 11021043.94 26653380.27 16482007.12 12443361.67 28897025.35 16856108.12 22771554.6 18043245.16 13277930.14 18847460.59 24758041.08 8392465.656 28570662 24732014.67 17114015.63 32116071.49 26818395.85 16869805.6 20681982.67 27882104.5 43963510.61 45350335 20944416.62 30015496.17 34551937.83 10613637.86 14758793.89 8371160.482 14015608.15 11229234.91 8698737.291 15880258.57 21446558.19 23466908.82 33101291.07 22370083.41 11568625.97 29123103.43 23309527.78 17437529.99 23937856.77 26628530.76 8562523.257 37432606.3 16092042.73 9326468.685 10217058.33 31785756.91 35226333.1 23115084.96 38398898.3 13016483.94 37248633.83 16085410.93 16042329.74 40750669.27 18488083.74 9415804.193 24905200.75 11026589.2 28998578.29 13059273.38 25400016.24 22401991.41 24073199.13 16820230.12 19956923.26 33171071.36 37302004.89 16534578.98 26631596.72 19509637.78 26408441.9 8920885.641 12652682.28 16764225.67 16690420.3 22091678.02 20297519.02 15167255.98 32908576.7 36791157.18 26969699.83 10061821.38 21163787.8 24545399.11 24042984.63 2784195.592 8971061.584 25347162.86 16411512.53 14249139.55 32084347.09 11031594.9 13270470.17 21656606.17 7168663.322 15484147.98 17344140.01 24787715.35 20415879.68 9106005.584 12903630.19 25061539.84 24726284.86 22336311.66 15182638.34 29342355.15 13387115.1 71983723.98 14589173.1 23192762.61 19309472.53 25137673.9 27835305.77 24067089.84 26629709.14 31208982.54 29654084.45 27623469.46 32686525.01 9147517.064 9245062.826 17488102.6 22941050.3 25507420.53 22192338.59 11074949 13423271.23 12213231.15 8910733.665 13120262.31 7131164.147 13932053.71 22964672.1 18422218.09 25866093.62 26060772.65 9672916.812 11503652.47 8341897.779 14671832.11 22678868.17 18864756.85 21631485.54 29028388.88 26760000.86 19605735.96 29899036.7 14061488.51 18514635.03 22428887.53 27253943.74 23126298.51 19733091.97 26337882.37 17997988.52 23764929.39 24291509.43 27526452.21 31303571.66 31063057.67 36296034.9 53437130.92 - - - - - 768.5364 42.5 4 768.5897_35.4 47975980.61 52135228.91 75218189 65624772.85 3700835.47 4055001.142 0 0 0 0 0 3562036.566 0 0 0 0 0 0 0 0 0 0 0 0 3576614.88 9238079.147 1961194.277 0 0 0 0 0 0 2477987.533 0 0 0 0 0 4186130.11 0 0 0 0 0 0 64355304.31 62805261.42 53303256.83 50442785.76 72199162.72 66512893.8 10461987.23 3007194.239 0 0 4163561.095 0 0 0 0 0 13249971.03 0 0 2994889.4 0 3301960.294 0 0 0 0 0 0 0 0 8626100.868 0 0 0 3323301.193 0 0 2138019.34 0 0 0 0 0 0 0 0 0 4850993.408 66155933.9 70111215.76 54228429.36 52920364.68 63504155.41 64731103.04 4178468.701 0 2327805.461 0 0 0 1086002.517 0 0 4718351.416 0 0 0 0 0 0 0 0 0 0 3659026.595 2071859.764 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60778049.48 63144631.14 53559319.76 46973926.56 50551621.68 54686603.23 0 0 0 0 1880635.704 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2028491.528 0 0 0 0 0 0 0 0 0 0 0 0 50841945.19 54819082.41 46830657.22 67510459.29 C17569 Ubiquinone-8;Coenzyme Q8 M+ACN+H Unique NA 768.5897 35.4 4 768.61_69.9 0 398884.701 1650447.438 0 0 0 0 0 0 9293190.545 0 0 0 0 3730984.578 0 0 2495007.644 0 0 0 0 297934.3474 0 0 0 0 2921855.945 9943170.831 0 14063148.28 0 0 4400533.851 1364800 2983531.591 0 0 8705592.418 0 0 0 0 0 3499720.254 0 0 0 0 0 0 0 0 1252925.824 3881377.702 173622.7612 0 0 0 0 0 0 0 0 889107.3364 9662568.317 0 4116290.009 11090339.74 10093579.71 0 7362351.487 3609929.548 111325.0889 5934107.267 0 0 0 0 6614130.919 2341224.704 0 0 1764161.974 11086701.73 0 2380683.693 0 0 10333901.42 6655277.646 0 0 7020148.328 2504406.869 0 0 0 1158722.959 0 0 586153.869 6838736.556 0 2003747.1 0 6012497.224 9802929.485 0 0 0 0 0 0 11299065.92 12310119.22 0 2097652.789 789240.266 0 1776105.131 841326.6867 0 6385783.419 0 0 0 6458862.53 10672474.46 8510406.942 0 3031834.089 5837217.391 1247434.151 16747412.86 4905390.828 2000587.713 0 0 0 0 0 898800.3525 2705780.503 0 0 1075383.978 1238329.107 1363110.469 16796351.58 0 3291106.626 580590.8156 0 11891148.33 0 0 0 0 0 0 0 0 0 0 1346401.428 0 0 877250.9115 9966999.357 0 0 1398766.875 9791990.104 0 0 6059335.121 2116561.725 0 0 0 0 0 0 1214030.488 2283463.408 0 0 1369839.593 0 0 - - - - - 768.61 69.9 4 768.6347_64.7 0 0 0 0 0 0 0 595611.6865 0 1757687.735 503238.0613 0 0 0 0 0 0 0 173790.1714 0 0 594683.4207 0 5633018.476 0 0 0 0 2559032.119 0 0 349799.0952 0 0 293292.1394 0 0 0 0 1838707.849 349791.8401 0 509012.1727 0 0 0 0 0 0 0 0 0 0 658063.8032 641011.7463 601163.4253 459133.1163 0 0 0 0 0 0 0 554603.0931 0 0 580617.4286 0 0 0 0 0 0 4630088.007 541099.7166 530060.2529 0 641919.2964 417491.3551 0 0 0 606821.9775 674249.8576 0 379026.7083 0 549203.6722 656708.8776 941493.7241 525883.2383 0 0 0 0 0 0 0 0 0 2856507.614 404094.3149 0 0 528820.3734 338379.599 468046.1251 0 0 0 0 0 0 352071.2055 0 0 321232.3683 3172894.033 0 0 660428.9097 353823.2037 4205941.489 0 0 452723.4513 1085544.661 0 0 374627.9264 0 1811578.249 315922.4683 0 372114.1417 0 414934.1621 264989.6351 0 1836589.949 0 0 0 0 0 0 0 693386.9727 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 571567.7399 552406.7395 0 0 0 0 0 0 0 0 0 0 0 1882100.063 0 0 456318.5147 532809.5491 0 0 0 0 0 C03885 3-Nonaprenyl-4-hydroxybenzoate;Nonaprenyl-4-hydroxybenzoate M+NH4 Unique InChIKey=INVWRXWYYVMFQC-UHFFFAOYSA-N 768.6347 64.7 4 768.7874_68.8 0 0 0 0 0 0 3728240.088 1265608.499 0 1592546.961 1997352.782 1369199.971 0 0 0 0 0 0 0 0 4377758.329 0 0 0 0 0 0 272497.951 719236.4588 0 0 0 0 0 718536.578 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4620129.84 0 0 0 0 0 517647.9705 7909233.439 0 0 0 0 0 0 0 0 0 0 0 0 4383087.903 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4109375.633 3383793.772 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1353944.561 0 6406568.199 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 768.7874 68.8 4 768.8462_93.2 0 0 965503.1621 1049123.413 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173086.5759 0 0 0 0 0 0 0 0 5179611.084 0 0 0 0 0 0 0 0 0 0 0 0 0 2406620.186 880353.9741 0 0 2549489.693 1638071.54 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1131098.085 1160776.144 0 0 871720.5075 889955.1928 0 0 0 0 640702.3502 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 757616.9171 721753.9771 0 0 842757.3133 811841.8959 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 873079.7047 864501.4399 0 0 - - - - - 768.8462 93.2 4 768.8862_65.3 0 0 487039.4662 0 0 782510.8565 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 992593.6256 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3455752.034 1906477.859 2210836.124 0 760119.4495 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2191549.801 0 0 945265.7759 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1157210.468 0 349987.9008 0 0 1075100.628 0 0 1639195.445 0 1315826.554 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1330608.639 0 0 754559.2749 0 0 0 0 1470475.095 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2277797.089 0 0 0 0 0 946519.493 0 0 0 0 0 0 0 0 2363656.445 0 0 0 0 0 0 - - - - - 768.8862 65.3 4 768.9321_65.4 2227963.371 0 3607802.454 3624695.574 2708019.856 2333961.596 1979368.005 1728004.064 3670531.885 3493362.173 1816703.26 2927874.156 1879423.089 4364303.651 2878006.376 2847991.865 3123599.153 1469603.101 1885552.98 3989975.576 7643836.595 2137155.677 1133377.607 1479562.811 4402910.062 3964032.722 2671350.76 6092070.358 4309997.9 3504185.151 2761936.057 4554987.977 863484.5806 903401.6607 642610.2916 5990233.65 4422627.238 3340862.463 732832.1206 1441971.647 2983396.449 2661820.669 2268779.758 2879118.832 2133779.424 2764178.041 2200400.437 763509.0788 908352.7083 2353373.462 2863361.418 3586198.129 2616023.946 2496181.938 2912039.844 1617157.858 2538662.305 3874246.599 4395180.452 5728601.343 4442490.571 3215810.525 2549100.264 4684144.949 1529963.826 3948533.434 1680768.944 1806365.051 4142921.7 2392114.469 675986.4097 1652043.755 2500304.239 2008507.546 2188265.289 2709377.391 1419609.174 1529571.455 3342057.131 940945.6341 5824477.094 2622957.377 5283926.905 1867529.827 1921880.807 3507273.475 1951850.785 765253.9807 1311557.344 2805828.941 1882183.279 4767021.05 2785866.09 2512860.114 3241242.903 1163342.393 0 1902927.639 3358083.544 2222005.051 2022053.928 2228016.048 2919564.457 2286736.933 2007113.632 563825.2828 1516626.489 1939588.389 1563452.054 5442353.047 0 3069707.943 2778893.845 1329648.726 2109474.548 2741770.21 3426620.019 1327948.589 4298769.05 3848888.242 3118676.14 2030758.508 3455724.074 0 2758056.213 2856535.749 3845245.897 5108776.1 909603.8255 965917.8816 2355528.06 1997794.764 2638260.758 2415036.326 3788203.892 2548003.612 3439859.31 2201749.604 4708531.137 4270882.942 3536966.243 2902607.77 2839203.375 3268377.564 0 2567266.29 2021748.606 1804638.904 2322766.169 2119967.021 1509502.746 3094521.345 1093765.29 1222531.646 3569666.264 4375568.27 0 1699704.987 4482034.925 1425721.705 2914108.946 6432544.493 2672228.161 923618.6439 2049497.891 2957631.523 3865808.337 2024054.986 3107916.667 2017017.664 2409905.87 4842357.448 4957827.802 2713587.542 3334663.254 1207230.63 2620416.889 1377140.911 2979175.992 2029198.658 5136561.781 2435709.232 729751.8318 1968735.053 2568869.937 4193706.997 2477330.887 2605979.515 1200664.675 4020560.33 3630281.233 - - - - - 768.9321 65.4 4 769.3499_95.8 0 524206.2463 981297.8564 1063413.847 8115332.899 0 0 0 444474.9884 0 0 0 0 0 0 0 0 0 0 0 0 0 0 682591.5161 0 0 0 0 0 0 775797.8857 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 972025.6437 1403130.495 418953.0613 0 1069571.001 944806.8781 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 495546.4316 541749.0762 0 0 581759.7343 578264.5691 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4426437.869 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361660.113 0 0 551080.8243 539994.3402 0 0 479264.0268 494318.3503 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1402760.744 0 0 0 0 0 0 0 0 0 0 0 0 433126.1998 438145.4687 0 1663092.432 - - - - - 769.3499 95.8 4 769.5026_55.5 2609677.566 1699998.428 1185277.47 0 0 0 1050157.778 1619726.777 3864051.161 2715542.32 5104828.694 0 0 2991278.126 1559801.739 0 3226688.584 1411943.988 0 2103023.37 2669458.647 3139941.212 0 3484830.698 2883016.518 0 2139399.926 3335149.691 3662247.422 0 1526371.536 1710054.748 0 0 3852273.408 0 0 1348445.533 2628719.777 0 1848419.562 4171208.299 6297005.361 2972764.028 0 3556066.024 1332472.087 0 0 0 1700411.024 1411574.701 1671753.997 1508808.437 1797536.717 1857013.46 2638563.811 2256384.959 2572750.957 2713046.129 2765294.701 2954499.475 7184320.777 5816365.528 4283632 1961627.83 3955258.069 1595920.06 0 3602843.555 1492943.363 3613871.924 790066.1179 2623172.655 2960628.351 0 3527043.35 2605503.085 2039979.647 0 2070492.102 0 2680321.221 2746164.634 2464087.742 2076249.758 4041168.03 1988874.958 1767290.611 3704222.656 2904921.411 2546945.288 0 0 1194115.013 0 0 540959.7857 834991.6649 0 849640.4663 1297796.248 4165660.012 1718090.809 2708362.083 2316932.748 2476331.914 2078158.365 2765625.927 1258602.998 0 937846.8396 0 0 3557005.179 2498654.657 3650058.593 2990002.593 4093344.735 0 1232787.508 1661275.959 3144375.752 2762353.688 1827342.901 0 4650130.631 4646348.58 0 2994866.584 3288898.961 3718533.327 4088432.887 1648758.3 0 2926761.58 2412099.192 0 4953645.887 3186860.018 0 0 0 0 0 0 0 0 1230321.58 966434.4697 2290414.255 3169468.375 0 1528600.408 0 0 2709562.613 0 0 0 0 4494443.065 0 0 0 4281968.263 1532997.729 899864.3142 707214.2299 2894496.252 0 0 2207778.894 0 2895693.008 0 2433789.285 0 0 2465423.13 3131195.219 2061410.467 2822015.685 3656893.857 2935277.05 2330116.501 1636884.239 0 0 0 0 C07753 Ibutilide 2M+H Unique InChIKey=ALOBUEHUHMBRLE-UHFFFAOYSA-N 769.5026 55.5 4 769.5413_27.1 4494744.107 4357985.588 4762775.595 0 0 0 4050066.58 4264249.25 4618678.653 0 4433576.102 12557720.05 23611102.67 4226594.999 3338788.386 4301728.176 0 8723703.618 0 4445000.251 3238829.361 3990113.803 3065063.09 0 0 0 0 5099536.713 4724119.631 0 3541987.223 3789812.448 0 0 4490489.007 0 7109522.959 3605076.458 3635348.559 0 3327051.504 4119128.731 13853194.36 5230176.605 0 0 5577283.775 0 0 0 4534878.873 2722229.479 0 0 4782950.372 3211150.119 3175764.04 1255382.285 6019684.796 4994244.401 1632747.353 3065594.93 0 4023868.257 12618846.47 5329805.643 3067133.379 0 0 2674081.579 20440440.85 0 0 0 20508382.07 0 2618149.195 18975648.4 3724698.132 12346746.85 2961087.685 0 18286878.41 2210110.275 3977720.863 7182068.08 3300469.816 8156641.024 1982025.856 12468266.96 10287627.35 7417136.433 0 0 4415976.509 4295795.295 0 2715287.556 2719215.558 2441174.49 0 0 4389593.449 5781123.503 4046422.315 4377334.143 4592211.99 8024127.506 8958660.688 4637085.112 15335699.87 5504511.046 6242892.493 7178973.95 5054886.607 4620364.74 4102583.726 5088218.412 4920522.208 5457220.205 877452.4036 0 6166358.738 4734912.087 6199926.641 16069724.8 5473084.961 4699149.382 18507989.38 4143074.74 5089859.473 4943710.551 6360672.08 6486251.845 7834306.374 3984094.809 18220510.69 3972253.425 6967075.962 7431844.583 0 0 0 0 0 1137500.695 0 0 232178.6531 3681927.458 12925781.99 5775662.344 3003434.594 6897147.875 6729820.715 5602021.764 0 0 0 3938668.688 3701457.284 2851837.711 0 2393975.144 11528270.24 4783726.449 3985428.884 1865419.677 2735923.57 4081196.552 1921298.615 6254282.259 3701923.432 11070337.98 0 10858770.71 5108823.402 11090463.58 7929802.02 15278674.31 5179504.759 12246016.32 10088922.38 4120108.812 0 0 0 1033369.222 0 3668932.14 0 - - - - - 769.5413 27.1 4 769.5534_29.7 4253395.669 2444028.359 2974954.561 0 0 0 0 301357.9795 0 0 0 0 0 0 283833.5618 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3123471.18 0 13243949.69 2345818.274 11616605.46 4164243.051 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58063.65491 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5224403.736 5662066.251 0 3490117.736 3434048.179 3038136.236 0 0 0 0 0 0 0 0 0 0 0 628002.7015 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3965400.587 0 0 2584328.085 0 0 0 0 0 0 2401773.547 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4032743.003 0 C04862 1-Hexadecylthio-1-deoxy-2-hexadecylphosphono-sn-glycero-3-phosphocholine M+H-H2O Unique NA 769.5534 29.7 4 769.57_54.7 13011305.19 16048051.6 14373759.67 6338276.691 15352234.08 16840546.07 12466056.84 12784816.13 9515134.588 21424518.49 9540256.289 12079743.34 11466076.84 15154242.36 12670592.39 26632437.1 15926153.02 12533008.22 14944961.2 10834564.29 14768527.63 13269261.28 20799132 15770634.01 13926122.4 16780091.27 10837501.39 11734035.09 12865988.07 11626074.94 14652636.29 11994409.61 24701995.98 22539607.63 11103608.34 0 12210836.63 11826091.33 10917565.68 15771619.74 20085558.31 11182970.94 12686686.66 12632623.89 14028952.15 13061094.29 8489543.004 0 6182839.422 7549639.862 12505206.52 13946613.42 12604455.73 10072632.46 25291981.26 15674284.06 12548466.97 11179259.83 14506857.34 21671238.08 19101194.47 20790268.65 26809594.68 10753451.77 12563986.43 13986819.44 11518596.83 13994140.34 11486220.95 10997319.43 14820353.1 13454456.79 15245803.04 9910591.641 10734703.7 12600418.21 14088884.23 15458249.49 13326633.68 14592369.88 12201656.17 16824770.63 9678571.738 12357096.46 13021393.59 10604941.16 21011545.65 12946627.52 14928367.77 13564207.32 12423452.57 16111503.1 16381145.43 18629292.39 13612341.23 9241304.928 12974582.09 8785587.491 11392436.17 15907049.84 16747246.64 15934184.18 12149162.6 15237098.64 12730026.01 13693038.11 12521865.53 16607328.92 28700442.18 19472602.41 9559427.883 11849465.4 16538355.59 10913606.7 10324494.43 21228309.8 10666106.32 9717786.329 10213135.58 13430895.26 9628626.342 14032304.86 13998228.36 12623139.83 13408964.91 7133140.273 10954026.16 13441605.59 20921565.65 11717406.43 12793617.59 10646817.7 12078344.05 14986349.06 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2667045.425 1425507.558 2359310.26 2139289.195 3358525.45 2337113.085 2954783.894 747394.439 2389945.257 1297939.823 2194820.764 1549555.176 0 0 0 0 0 0 - - - - - 770.0472 25.7 4 770.5198_52.7 0 0 0 0 0 0 0 0 0 555010.0573 0 0 0 0 0 0 0 0 0 0 0 0 551326.7137 0 0 0 0 0 0 0 0 5358822.839 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370966.2543 460572.716 0 0 2859476.801 575367.1436 0 0 462768.6888 0 0 0 0 0 0 0 0 569760.0997 0 3846142.096 0 508483.8611 0 0 0 552212.5773 0 0 550212.7794 0 1103888.476 0 0 0 0 0 0 0 0 677890.0167 0 0 0 0 0 0 0 0 732990.9166 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377429.8752 0 298875.9349 0 0 2187746.691 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197260.525 0 0 0 0 0 0 0 0 2107218.18 1459763.213 6400787.03 0 0 0 0 0 0 0 0 0 0 0 0 0 259750.3622 0 0 0 0 0 0 0 0 0 0 0 0 C11607;C16865 N-Acetyl-leu-leu-leu-leu-leu-tyr-amide;NAc-L5Y-amide;Scytophycin C M+H-H2O;M+H-2H2O Multiple NA;NA 770.5198 52.7 4;4 770.5318_47.9 13235201.02 6837069.125 10349361.43 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6747604.574 6106751.619 6224693.474 5119490.326 4445690.383 5416567.559 8394197.208 7841111.539 5702212.217 4908041.596 4802857.318 7209446.654 7142872.441 4844891.523 5444563.004 6257544.477 4143995.466 7261242.748 5916807.565 3685227.669 5388951.878 5693627.874 2931545.766 2693832.788 3154134.248 3413787.309 - - - - - 771.3498 65.5 4 771.4956_55.3 2982777.988 2633744.676 2460657.609 2381964.142 4359913.771 5894371.2 3719717.249 5344545.729 7762103.827 4776852.23 3263640.29 7236255.041 3324408.928 3689564.026 3802704.077 3365345.874 3437832.752 4125351.226 3632151.638 6331469.082 3587218.186 4228440.202 2706979.994 6923161.892 3777019.098 5728926.674 4790159.151 4901778.636 3934814.013 4289114.092 3713117.998 6206956.905 4122773.23 3984820.141 3311590.597 4364767.135 3423439.528 3871887.146 4036691.534 3139050.335 3367354.085 3592897.414 4014141.962 6649188.624 4636067.659 4445690.246 2194294.356 2109291.421 1650820.659 1727417.91 2601719.402 2810950.416 4367502.316 3269780.497 3240036.831 2899268.119 4188624.998 4593468.169 6100257.841 6969022.493 2716448.372 2559904.191 4975924.798 3371443.208 5736240.772 5195591.448 4689277.119 6130769.822 11559050.78 3834705.283 4724912.542 4284297.024 2909735.973 3180661.91 4216049.011 5105448.908 1916287.876 4403023.052 4745933.871 3935735.903 3676388.621 4494494.91 5728088.018 4215304.859 3939955.683 3560326.131 3571280.398 4651036.814 8837866.424 5141488.8 4198227.885 4192838.474 3808375.612 4794147.213 1954024.609 1778761.243 1547259.6 965249.0971 2184516.558 1972050.289 3013559.203 4606909.132 4236784.283 4129482.989 3667077.548 2535685.503 3898905.984 4728947.964 3946603.095 5497679.694 9972413.143 2545403.948 3009790.754 3355650.953 3897685.23 3571484.324 5001719.248 4604905.742 2947961.763 4265665.893 3360511.748 5086412.995 5589911.715 3708352.526 5313624.274 4965291.301 3129124.971 4959711.385 5581113.555 9618080.227 5599503.326 4199473.413 4237844.97 4519461.216 4814516.178 6524251.675 3086631.796 3453209.221 5916922.59 2776114.67 5675023.72 3612362.084 2074611.919 2098126.183 1534665.588 716879.8478 2589620.178 1705607.565 3057743.39 2754670.385 3044914.786 3331512.886 4456492.998 2755303.351 6474911.521 4642006.656 0 7286570.343 5886895.512 5317810.219 3720914.005 5356210.163 6273147.44 4381990.679 3792549.576 5721126.165 3942682.145 3236105.512 3495626.83 2916880.524 5456305.289 10806041.31 2564046.384 5358054.474 4573952.985 5451287.561 2819366.942 5020081.852 8503664.811 0 3458088.321 4388950.853 6689266.23 5395008.164 6036130.459 4069639.691 3865996.338 2106310.686 1808541.839 820644.8894 5149738.397 C06861 Buspirone 2M+H Unique InChIKey=RAPZEAPATHNIPO-UHFFFAOYSA-N 771.4956 55.3 4 771.5383_26.2 0 0 0 0 2001779.366 1624763.637 2369157.928 2004292.807 2500074.324 8612566.697 3798176.506 2585852.158 4097086.534 3531426.966 4476021.337 2974231.441 6135181.365 2899985.914 0 1724977.278 2279864.537 1742926.212 968163.032 2311109.801 1212222.407 652600.5068 2403876.429 4314675.523 1695188.533 0 4583365.296 2320065.884 0 2530288.334 3046883.955 0 3622981.621 2911849.832 2642548.522 5191670.277 3969453.463 1991851.693 2577362.446 2273941.684 1448151.429 1086935.583 0 0 0 0 0 0 824520.5282 773756.4081 0 2148004.263 0 2655857.525 3298180.331 2302552.838 3012650.53 2479193.287 2940758.668 2408511.978 0 5487192.324 3140354.277 0 0 2960900.523 5730335.094 3661217.217 336735.9281 897984.4417 0 2834705.392 2239455.883 1363179.447 0 773074.0744 1724489.761 1294599.017 5679670.193 5295913.418 2916674.485 7960862.495 2755106.575 2818735.613 2685729.344 3042611.403 2844781.403 3470371.785 1375527.531 1469322.792 0 0 0 0 0 0 1035263.343 1048218.728 2636537.39 2501483.138 1605330.428 2511021.546 3788480.963 4556041.908 4466231.363 2176731.588 2415204.914 2099550.315 2729809.87 3673793.955 0 2361205.181 0 3375341.286 2278092.402 2796042.244 1875153.977 0 0 0 2069841.798 0 4560208.367 2806320.567 4173699.845 1987209.144 0 4313813.828 3284433.78 3597067.247 7916853.844 1435276.451 1655398.98 1687466.049 2007088.922 6169634.974 1117709.347 3980366.022 0 0 0 0 0 0 330712.1343 981230.0904 2864185.863 2556371.671 1675235.306 1840529.237 4278078.127 2501442.802 0 0 1257113.659 1751258.162 1735072.714 2407828.874 172035.513 2675434.525 3144413.794 2379703.936 3815086.074 1078532.41 0 2472294.339 3570511.911 5322623.052 2696503.769 2600923.064 2795578.512 7277687.957 3733122.276 8899396.439 2643736.032 4154888.685 3477664.069 5480786.305 3562449.502 2129075.318 1301692.25 874121.2698 1282586.195 0 0 0 0 C08703 Ovatine 2M+H Unique NA 771.5383 26.2 4 771.5617_54.2 2046390.488 3904894.428 2569178.314 2494281.973 1156807.767 1175176.241 1908381.893 1461669.985 1102040.572 1771101.909 1205862.355 115636.1048 957433.1929 2075747.609 3623383.731 1914827.73 1377645.371 1493567.733 2857070.87 1052468.188 1066514.715 1626515.992 932671.8582 545135.2097 1003288.633 1295515.36 1071208.573 1305608.73 1123277.574 0 1778790.892 1098841.968 5085163.118 1479045.789 1428360.657 0 1192905.618 1461022.604 736993.3094 2833785.229 1025274.621 1723356.483 5499857.745 1365242.427 1924105.148 1223813.548 1565117.14 2071992.359 1822802.802 901910.4158 2276454.43 1416268.475 1132928.145 1204930.192 1132636.88 2096162.557 1259333.945 1574980.485 1677320.94 1361674.681 2391551.632 1718983.734 1512636.72 2161821.194 1608821.126 2099316.288 1627862.214 7415141.875 1361537.366 1481134.379 1588176.105 2237521.015 1067003.761 1197103.245 1530449.587 1393896.304 4119459.222 1429406.998 7511922.911 894701.2447 3732493.543 970281.0913 1719541.452 1205713.479 1959613.222 990961.2166 1094558.652 1277518.154 1776002.39 2149365.157 1331589.475 974981.0942 1157840.501 949968.9247 918539.3298 612536.691 797457.794 684397.5991 2034472.256 2214625.064 1051815.142 959050.381 1207206.199 6275401.003 1536059.81 1087085.024 1613922.946 4381330.004 1762434.731 2759225.775 1742361.928 1665598.031 2516590.014 2733479.377 1792403.14 1779853.739 3634577.208 1229226.477 1996058.396 1364266.404 1025260.473 1243361.427 2022892.004 1627824.223 797067.5544 2280065.219 1674722.682 979025.5144 887070.6556 1041284.378 1023305.453 1156656.657 3459082.559 1604819.094 869309.7027 1409681.673 1096622.781 559549.7533 1339685.514 1239774.776 1290938.881 1733564.134 0 1503865.19 0 0 1950895.065 1409661.532 797902.373 936911.753 2149297.279 1500554.245 718574.7769 1138686.326 2848881.673 3856332.861 0 0 775360.4747 1557521.773 1220142.589 1439989.683 906525.373 916672.6606 899123.654 1139451.547 2047348.681 928340.5031 1946710.242 0 1030996.643 3684900.722 941206.442 1777961.048 1422175.897 3331015.716 2720212.946 1877698.03 1613243.137 2628202.339 1525194.048 4841808.513 1352186.421 1064020.922 694701.2943 1139899.803 760470.7914 2165187.299 2212732.658 0 4842362.79 - - - - - 771.5617 54.2 4 771.5702_46.5 18049806.64 32015354.9 23702814.01 26608347.68 9830530.894 8455623.305 10682216.53 3900806.511 6389390.708 5678573.906 4024445.184 2368515.85 1971531.912 9815745.117 9088941.34 5391891.87 4187501.263 10292621.64 5699328.111 6579141.621 7029883.099 5377060.848 7243115.01 2048868.923 7804878.456 7673257.237 3828411.203 7252273.616 6795925.076 5074153.639 6810276.152 4543305.331 3912540.8 8414136.778 8114028.664 8796782.652 9760298.746 7387288.763 4666442.471 4256973.126 5490652.29 4059898.818 5913269.444 8047928.254 6534239.284 6692829.762 23651025.35 23576578.96 29075527.39 34114133.45 20559991.5 19420764.03 7812379.103 7735853.093 8046578.556 5847562.377 5419319.606 6735575.374 6432473.793 7761412.521 8379944.179 8350867.956 0 6934090.914 16266589.13 7561418.538 6167260.858 6315998.177 6866739.93 3631392.643 8328710.302 6686568.837 6224411.762 7955898.196 7156410.559 6337901.556 7509552.412 9186455.279 10540827.56 6371653.276 6242504.647 8122355.85 6205807.435 9319508.987 8398747.079 5109183.349 5901886.606 7334109.443 6973024.327 8597138.375 8175643.09 9270589.438 7545256.038 5340672.233 23389906.9 21087276.74 36926217.11 38046283.92 25569129.7 23939351.38 7780497.452 7688469.034 5906017.935 6981939.966 6527845.467 7454294.997 7816380.285 10070792.2 6220899.143 6186685.718 12566465.43 8896031.564 2968037.138 8477885.39 7984573.964 7043201.774 15597033.22 6789058.44 3593445.932 6895790.057 5955845.776 5496704.008 8878563.231 7947308.563 5889228.133 5300109.292 5797922.013 5824658.365 8073910.61 3968552.731 6842901.11 5577168.42 7217834.104 7881200.37 12935086.35 7813180.953 7212441.116 3753230.225 7166989.883 6768055.444 4944930.543 5733676.24 16887934.55 19422924.2 31124941.78 38901649.62 18872742.32 17728610.15 8410532.639 5491837.836 9172217.826 9413980.718 9601309.553 6920024.701 7887281.761 6420759.781 0 8372016.265 7883740.32 6894844.952 5678898.95 4408687.551 6813401.88 6898686.877 0 6822567.211 6606963.451 7266963.441 6068414.663 11291350.61 7079286.431 6129371.733 7361713.089 10822130.95 0 6785401.85 4267737.097 8327160.656 6902334.554 7247327.71 5589236.78 7179390.504 7600259.837 5825188.125 5489998.876 5209009.887 7070414.605 17885276.09 18357220.65 31695605.35 19832001.08 - - - - - 771.5702 46.5 4 771.6064_36.2 7747698.208 6379704.333 9832054.918 8900267.028 0 0 0 0 0 0 0 0 0 0 0 0 0 1283533.261 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7818614.947 8893394.1 6206223.278 7357376.811 9350590.262 9701011.632 0 1178769.053 0 0 0 0 0 0 2635928.825 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10878664.79 10532196.67 7581097.613 7656068.419 8448858.16 9234990.586 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2970661.197 0 320890.2827 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7554736.402 7000201.287 7776574.523 5699279.821 6337180.958 7486961.459 0 0 0 0 0 0 0 0 668925.1027 0 0 0 0 0 0 0 0 0 0 152592.0455 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7630443.363 9092183.728 8116809.478 10357599.91 C10385;C15013 Plastoquinone-9;Plastoquinone A;3beta-(1-Pyrrolidinyl)-5alpha-pregnane-1120-dione M+Na;2M+H Multiple InChIKey=FKUYMLZIRPABFK-RLAZMVNUSA-N;NA 771.6064 36.2 4;4 771.8403_65.5 0 0 412408.432 0 0 1564815.417 786547.8619 1615976.593 916962.9792 948058.3356 203635.7972 1425548.835 1007245.053 0 471508.2175 1766154.462 771895.2732 624335.8941 2954769.915 1168150.936 155538.5843 918673.2483 0 1287757.989 2448391.483 937252.2375 3514998.092 942403.8301 173881.9165 363491.7561 1157255.659 596201.6993 735179.9593 242888.8483 1093863.909 1853350.945 816941.8647 700189.9416 2705546.423 3520890.361 740669.87 1175352.099 1860971.74 0 1371153.062 216169.1576 1034103.638 0 0 386916.5011 385164.2067 0 862880.976 2144262.103 844421.6869 2021536.731 903654.2024 3296498.39 1337524.526 544418.1554 1363306.106 297544.3504 2702734.482 1525215.885 2307443.736 2454632.188 789344.2375 656367.5726 2082376.61 877309.3032 319987.5274 1270659.744 745398.7933 1636928.077 763282.7809 3434960.603 0 495437.2185 1573243.502 2712565.818 1001892.814 501736.0065 2450921.614 670851.6754 2081008.611 1577218.973 959432.3413 887851.8847 2134960.564 1783783.159 800312.7675 270563.8094 645615.5831 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8869420.032 10311164.35 8192892.192 9800195.048 14014942.46 14510686.41 14987626.75 20286259.4 16744376.76 17671762.43 17848211.47 15810694.26 37235473.9 23555198.37 16577982.21 15883471.58 16621642.58 13858954.86 12160991.92 13700581.54 15695684.96 17583628.98 17971255.52 15489309.32 14870589.93 16770108.75 14860933.5 18911660.27 18675751.7 16523649.62 14991199.93 24649428.03 20404249.84 21392644.06 31398956.57 16384374.56 19001175.14 20221952.74 18169776.87 15178085.31 14050443.07 14970475.59 16260364.4 10768561.05 12439086.18 9126235.411 16008480.3 C17544 Chikusetsusaponin Ia M+NH4 Unique InChIKey=DGSOBIYFLJXVQZ-UHFFFAOYNA-N 772.5254 53.9 4 772.5816_33.8 7571345.683 6989663.667 6320287.386 5635244.314 0 0 1759726.241 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7209370.027 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6384361.437 5806132.813 8085887.142 9334568.305 7157196.484 7035398.027 0 0 0 0 0 0 0 0 0 0 4861227.454 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2449115.086 0 0 0 0 0 7053900.099 6739339.05 8669945.419 10104876.78 7042500.161 7235326.003 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1407568.101 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4118372.249 0 0 0 0 0 0 5659861.211 6651899.716 8942597.764 6291231.772 4335889.145 4808338.555 0 1289883.324 0 0 2233958.326 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5065065.785 4929932.414 6119180.94 6459037.774 - - - - - 772.5816 33.8 4 772.5874_36.3 5675879.331 7112856.464 10430117.11 10919283.58 0 0 1488222.881 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12263762.79 7203508.498 10477621.7 5633834.958 12166420.91 8698761.207 0 1637456.061 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1885978.977 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12666319.36 13857057.06 7407763.216 8508664.884 11340271.07 14509424.84 0 233543.0794 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3465440.225 0 0 0 0 0 0 7878114.026 11225407.67 5729244.153 5863753.387 6395623.897 7959099.391 0 0 0 0 1425671.129 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14296050.13 11240050.25 8191650.29 8745111.544 - - - - - 772.5874 36.3 4 772.6287_70.5 0 0 0 0 0 0 0 679279.984 1061910.914 1232014.027 1278928.786 915205.2899 489345.4043 708645.2478 653863.2531 991299.4502 1110876.578 890661.8806 1157059.361 1043940.591 674851.4224 1340986.471 2276248.647 0 0 0 613524.794 759505.3267 1618630.662 1119599.697 1194823.289 1139715.003 445924.6204 1127301.263 1326373.595 635149.2535 738435.4699 1399067.629 932896.1313 579957.9037 1382942.617 4289006.462 1005181.27 1243662.292 0 0 0 0 0 0 0 0 0 359667.6287 816653.9643 839362.8892 1215065.271 1022439.143 959393.7403 1916952.433 1952372.388 854043.241 1468243.7 3354467.808 943641.0415 610017.0582 867848.8326 0 829449.4078 776940.4117 1153851.697 713765.9349 560754.449 0 679364.7793 1301511.97 1193389.643 650559.4234 756133.6986 1055548.852 947155.2813 1208736.412 914906.0686 862681.4105 1031185.809 631853.4443 1029160.837 797160.9115 818524.609 835739.6843 797089.827 766092.5432 0 0 0 0 0 0 0 0 4010846.522 1526859.303 769051.6835 1003533.783 928301.4162 1059870.457 975917.4454 1149827.076 1222543.835 0 845201.4205 624868.5671 1322769.783 762990.157 689530.1057 595316.4534 945210.8164 911691.585 839711.3597 911658.7644 1368948.782 2775963.011 709514.0301 1028531.869 0 920708.2586 768909.4606 0 669012.6847 722698.9282 1012357.072 812884.3265 715132.1558 2555300.02 680588.4049 807340.5299 561683.6368 807050.2922 1088906.128 794968.7477 400268.2228 504227.1997 0 0 0 0 0 0 0 1126341.727 1485603.915 734714.1504 595539.9536 604613.6641 790455.5077 936626.4092 1131873.975 760998.4418 0 864967.1306 1329536.994 1526564.943 0 0 0 726633.9024 1096959.943 4527931.178 4892837.572 1273331.721 657013.0237 609653.6851 0 658438.8741 1041098.585 1063401.627 1229726.178 222438.7806 1382609.708 583602.3169 829983.2857 757983.9521 1130311.717 609037.9184 859932.9006 0 0 0 0 0 0 - - - - - 772.6287 70.5 4 772.8116_66.1 0 0 0 0 825301.7798 969152.3017 0 2394502.524 1542102.026 3348137.25 7435180.647 0 0 8980295.377 2725059.407 1943220.871 1214677.077 10389102.16 0 0 0 8288309.521 0 8063681.594 5801176.343 3633791.266 0 0 5862020.118 0 9069974.171 8152414.133 4469109.375 2844144.672 6846148.957 0 0 5651947.475 2201923.842 1205994.114 5730636.049 3375505.886 9586805.379 8780496.176 1925445.561 0 0 0 0 0 0 0 4042497.61 2761465.695 0 3650130.449 0 2502908.899 11015224.14 0 0 0 0 3941090.367 8641465.155 5055073.436 1622783.997 0 0 5389556.069 15186294.51 4976502.628 2728182.321 2871486.95 1504529.949 3777471.252 3025727.879 9388543.865 4074169.794 0 0 5171300.104 3386885.18 4362718.881 1246741.296 0 0 4266186.132 6428369.041 3017047.394 743647.7354 8745883.457 4350929.613 0 0 0 0 0 0 0 1604353.946 1438585.883 0 2193139.12 0 1991147.191 3039121.818 10470047.13 1783996.335 0 5163958.857 0 1462130.534 2001922.945 3997725.79 15623429.12 2201347.613 9873169.686 2406221.754 13660315.55 2836056.033 2731575.846 3008235.662 2044434.411 4465665.12 2157073.698 9697013.65 12040865.1 0 0 3153158.63 2936578.214 4557563.522 0 0 2919745.554 2386968.655 2968488.641 1779834.173 4416393.24 4205143.367 3190600.657 0 0 0 0 0 0 3000885.072 1923578.609 2858992.688 3009616.976 2684112.38 0 2919892.097 2688110.533 3799970.709 0 2479406.713 0 12746557.47 4600994.63 0 0 0 5029388.385 10360624.9 0 2145508.205 0 0 0 3891799.347 0 14582922.75 0 4838669.209 2177860.987 0 1424811.369 4250316.746 0 3574840.761 0 4242898.782 0 3242626.105 0 0 0 0 - - - - - 772.8116 66.1 4 772.8358_65.4 0 0 4178584.698 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11435829.27 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4326051.658 4662305.673 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3066356.768 4370253.06 0 0 0 0 2611098.946 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3012021.325 2767643.313 13817140.44 0 4206059.491 0 3852714.788 0 0 0 10665754.49 0 0 0 4123812.439 0 0 0 0 0 0 0 - - - - - 772.8358 65.4 4 772.8537_65.5 12028044.28 13874550.82 7489555.938 15718506.03 13872369.12 13796697.13 17469251.13 12310899.6 12072908.93 12205734 14536806.13 14659237.07 14522851.58 0 13817430.07 13400471.07 12771681.83 17846426.38 14769753.39 19260267.44 16493224.19 16555443.69 23065414.92 18931658.08 17271332.4 12223859.66 19580174.28 13968547.13 15772768.32 12061934.24 16605770.81 16365001.57 10801535.7 13569124.06 13547782.43 17327291.11 16355698.74 12590621.03 15638864.21 17237870.05 13517724.9 14990518.06 0 0 13303227.71 17465607.72 12257709.2 11681402.83 10049298.98 17686461.04 12397481.32 12473041.41 18044127.11 18783255.06 20903659.21 18909338.81 14710367.37 15639874.47 17362541.2 17394837.12 22568679.31 15498512.62 19744343.96 11512199.47 16103366.52 16155880.81 13214429.71 18312020.89 15777849.09 14277780.98 17259234.49 13119213.16 10553090.66 11044935.33 12744357.37 13831990.39 14617336.12 11756353.25 13995893.59 14734375.66 13398673.47 14758038.26 12973800.83 13849256.57 14153801.86 11538196.53 14458387.96 12730855.32 15198739.66 14406894.79 11495254.12 14260087.5 10392507.86 11727653.06 9681530.847 11312803.07 11169901.33 9637115.796 8892332.618 15541719.15 12353542.85 13145709.15 16007823.51 18449053.79 13074878.5 15708928.93 13776591.2 10983890.03 14971133.71 16564835.32 13667653.89 17588139.88 11528094.21 15321394.52 15963800.28 0 13477897.75 16668018.1 14064299.19 17379630.49 14891994.27 16525635.04 16462835.75 15837296.19 12855541.37 14462188.5 18711649.78 13966523.23 17588140.42 14329174.19 18363647.9 12829184 13965498.27 16005119.97 14198226.08 14075594.35 13427428.63 12409880.78 12975939.69 15957418.72 13607646.91 17921659.08 17824304.66 5872147.315 10309416.88 13239305.58 13912510.34 13418531.18 12899704.68 12746847.64 14860580.08 13210241.97 14893963.83 14961567.9 15409341.61 13498790.66 19150330.05 30142063.01 15172494.22 14405615.72 15602554.73 14728781.81 13454015.76 13955861.99 16742572.14 14293744.06 15080865.96 13113966.44 12947368 11411135.2 12550378.23 17549448.03 15632242.23 13960980.54 15809481.57 13279581.7 14623727.39 15260466.51 10593731.12 12866150.89 15515918.08 14530983.12 14636836.78 16566004.39 13021875.85 13840010.76 13607523.54 12571912.98 12691745.67 12337989.57 13922454.22 C06649 cis-23-Dihydrodiol 111-Trichloro-22-bis(4-chlorophenyl)ethane;cis-23-Dihydrodiol DDT 2M+H Unique NA 772.8537 65.5 4 772.8986_65.5 0 0 0 0 2082118.739 2221082.193 0 0 1361548.461 0 0 0 0 0 0 0 2426172.563 0 0 0 0 0 0 0 2189596.501 6728926.755 0 0 0 0 0 0 1308088.849 0 0 0 0 0 0 0 0 0 0 0 2590967.91 2112640.811 0 0 0 0 9233584.276 3798632.835 2563767.691 2952179.615 0 0 0 0 0 0 0 0 0 2272262.452 0 0 0 0 0 0 0 0 2585032.259 2505229.43 1451703.058 0 0 0 0 0 0 0 0 0 1576247.7 0 0 0 0 1607519.496 1592645.044 0 2686589.302 3426393.249 2437559.096 6182388.253 1560004.83 981075.417 4221858.859 0 3582945.699 6045453.807 0 0 2788074.281 0 0 0 0 0 0 0 1469249.983 0 0 0 0 0 0 0 3393617.96 3370966.632 0 3239418.389 0 0 0 0 0 0 0 816258.3047 0 0 1268024.714 1525843.787 0 3202144.424 3381729.904 0 4051300.974 0 0 3781202.676 0 0 0 0 4792266.094 1849472.908 5259762.501 941913.093 1228438.701 0 0 4678003.398 0 0 0 0 0 0 2070137.389 1664731.637 0 0 0 4190335.886 2390105.836 2139913.014 2103590.867 0 0 0 0 0 0 2025443.688 2287542.037 2085844.075 0 0 1253134.782 0 0 7368138.123 6018941.654 0 0 0 0 C18704 Bromuconazole 2M+Na Unique NA 772.8986 65.5 4 773.4019_65.2 0 0 0 0 1374968.498 1090641.767 0 0 3765080.297 0 0 0 0 0 0 8211698.406 0 0 0 0 0 0 0 0 1393096.496 1690658.929 6046752.981 0 0 0 0 0 643044.4139 633144.5927 0 0 0 0 0 0 0 550828.0192 0 0 1594083.937 1758284.74 0 0 0 1979422.47 2262560.758 2593762.235 1909411.917 2540724.651 0 0 3851318.135 0 2747171.917 2805086.195 0 0 0 0 0 0 0 0 0 2259676.041 2315370.437 0 1478965.41 1440220.822 311950.3696 0 5607001.056 206393.2916 0 0 0 0 0 0 0 0 0 0 0 1040506.62 0 0 1078888.429 2102754.562 1475165.181 2378381.141 0 0 1115729.39 921155.9414 884687.6915 1087066.329 0 0 6957655.443 2730613.051 0 0 0 0 2873368.405 0 1125318.481 551116.9549 0 0 9757424.429 6745977.887 8850359.194 0 987247.1651 1405119.746 619179.4741 707191.7397 0 0 0 3159741.027 843080.1461 3268253.587 0 0 0 0 0 2131810.247 0 977416.8206 0 0 2133447.549 2283225.374 1186293.993 0 0 920367.0799 0 0 1054155.84 808256.5689 5216583.391 0 0 429336.1101 0 0 0 6368913.471 0 0 0 0 0 0 3226422.17 7600808.7 0 787986.5523 912168.7379 0 6859041.642 0 5221096.553 0 0 0 3004577.299 1186378.974 2061886.853 0 1692914.913 5188663.972 0 0 1018801.218 1216916.731 1017040.511 0 0 0 0 C15724 Nostocyclopeptide A2 M+H-H2O Unique NA 773.4019 65.2 4 773.4787_55.4 0 0 0 0 0 0 0 0 0 0 0 7609484.917 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 668672.1213 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 390982.4465 0 12192742.58 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1687043.48 4552594.979 0 1182812.125 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1245131.558 0 0 0 0 0 0 0 0 0 C09234;C15690 Quadrigemine A;Salinomycin M+2ACN+H;M+Na Multiple NA;NA 773.4787 55.4 4;4 773.4899_47.7 22549476.59 14679810.48 11822831.28 11922988.55 23629875.31 22992110.76 22216642.59 45625881.72 46686537.64 34944262.01 32126085.56 46900142.37 31650720.17 30802572.02 42079945.84 42196651.69 22307938.42 24223042.67 24074040.46 37914656.45 21604436.56 52221135.03 22211066.71 40164285.68 23697713.8 25867939.5 41430852.47 21855287.56 52968646.23 38422032.97 29258352.49 21353785.33 42348506.55 35782881.3 44242472.36 22371955.89 40780627.1 22894194.21 57468527.28 26573870.09 45600173.86 32439483.31 33342390.75 40298390.5 22727299.06 28555136.15 9663346.839 10335412.25 15527832.83 10384687.39 10978461.86 11271255.37 24004498.74 22292806.38 27472200.62 28789404.2 37498056.48 50733359.92 40459017.15 29352319.17 40482166.06 48530668.85 37227570.37 26939424.95 26517487.17 25044857.87 27254078.5 41659819.38 27462405.91 41580662.47 28979023.79 28367026.72 18433032.81 19100228.05 33545584.55 28830100.67 34418081.4 39667523.44 37069353.45 38107368.72 25865027.88 37711584.89 33604774.27 56213355.53 27937336.46 23557431.77 40058079.32 41003443.59 26202429.25 38169326.7 27451895.37 44146145.67 34405961.78 40495401.13 10738005.39 10002929.87 8418257.601 8604320.74 10289483.95 12039553.62 20176816.01 18252360.11 60382226.68 31815101.74 34700534.87 19593092.59 37334041.42 42015926.45 36725563.86 49660832.53 36913856.42 20001298.14 37811969.49 42842866.05 37396319.32 33419384.83 19139795.32 34472196.22 42016923.65 47055339.36 20374336.75 17286192.65 33250092.11 31806908.49 28386636.23 33379821.64 33716807.1 48493705.32 31386849.69 27754805.37 32108497.78 29981619.78 47376225.27 41875323.75 26453486.42 29595409.82 41997543.64 38279123.94 36163810.66 46270433.92 24440521.55 23684309.92 9826634.756 9398204.823 8281072.29 5594657.503 12906480.17 8454633.557 24638918.99 28622881.44 27701981.75 40026236.5 45771059.92 43537589.75 31955030.03 29708715.04 28446438.1 50080767.25 19709628.11 55937899.19 34919734.73 34678963.61 46415298.14 26268951.66 37013018.77 26668958.45 33093063.35 23940670.48 23863232.17 40778507.55 33236659.04 24532522.8 21382283.07 43830143.39 29337440.59 40828066.55 28933466.15 25784540.64 54486135.64 30842093.98 25152908.17 33278504.04 40506078.61 28012626.54 52134500.9 34245449.09 30340172.33 8080324.028 8516086.615 6025010.008 28825607.65 - - - - - 773.4899 47.7 4 773.5593_49.6 0 0 0 0 272995.1874 209433.9116 1044455.721 439545.8212 4323876.807 262738.9488 683075.4978 374957.8734 0 0 0 0 0 0 338621.4518 497173.2311 113761.6772 0 136506.9556 0 244492.1364 0 0 1068508.308 367785.1438 0 0 3379625.519 0 0 340059.9569 0 0 0 0 2476130.97 0 0 0 0 0 0 0 0 0 0 0 398473.1036 0 776873.8119 0 0 0 0 784104.2204 0 777498.4254 2549821.203 0 0 0 0 0 9036901.76 0 1030873.304 0 0 600863.9591 750575.631 0 910276.5167 0 0 0 705942.4194 689913.7422 0 0 0 1105544.325 0 0 775158.5854 0 0 0 0 0 0 0 0 0 0 0 0 412611.4434 304838.9694 0 844592.3675 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1801185.564 0 988029.2575 0 0 565210.5924 0 0 0 0 696435.6543 0 0 0 0 0 4448989.898 0 0 0 611534.7366 0 590254.2414 0 0 0 0 0 0 325333.3936 511540.0613 0 0 0 0 3429335.143 1018298.686 0 0 0 0 2212950.708 0 1167266.654 0 0 0 0 852282.884 221814.0577 0 0 1219911.293 0 0 0 0 0 0 0 0 0 1119470.057 0 0 0 242787.7297 0 0 0 0 950220.4106 - - - - - 773.5593 49.6 4 773.5853_37.4 2529743.723 3311512.113 2736007.479 2600086.818 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9531905.843 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2825371.792 2757913.166 3523495.856 5272742.831 4217476.4 4092975.513 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7967123.684 3384781.205 5041958.506 4209747.579 3047134.101 3141678.907 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 653599.8808 0 2413846.494 2307675.893 3990454.884 4285973.45 2084875.481 2606862.671 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3305227.182 3452287.151 5554546.96 6272837.305 C03885 3-Nonaprenyl-4-hydroxybenzoate;Nonaprenyl-4-hydroxybenzoate M+Na Unique InChIKey=INVWRXWYYVMFQC-UHFFFAOYSA-N 773.5853 37.4 4 773.822_60.3 18058126.55 30437131.63 22989166.49 21028237.41 0 0 0 6982240.98 0 0 10556233.43 0 0 0 0 0 0 0 0 0 0 4154057.446 0 0 6309319.371 0 0 0 0 0 0 0 0 0 0 0 0 0 6976444.461 0 7823564.135 0 0 0 0 0 16517783.29 12155461.08 2544311.069 26615370.43 22917539.47 9367696.406 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19149567.88 20013851.21 27162136.74 25396498.41 13885668.26 17261432.48 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19946883.36 10407900.93 30544921.33 29398400.31 10885521.03 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11646418.15 0 0 - - - - - 773.822 60.3 4 773.8553_51.7 5429013.891 0 10548150.03 28467042.87 5199921.605 4150155.27 6192114.975 6741181.853 7310489.976 9281433.769 7389930.401 9897708.779 6713975.019 8469344.487 9222310.67 4569764.223 10047324.2 7233484.29 7842019.711 9969350.797 7094205.795 5147811.935 7470497.091 6348101.416 5082599.648 5323873.294 8929706.364 7346950.517 5161558.879 16517927.63 5292536.037 6252071.319 5578099.317 5940840.259 6911054.289 7866819.937 6110876.574 6566114.528 5455784.709 6277010.703 5611068.327 5547788.166 5276541.57 5048277.414 3923003.529 6063089.656 7611549.694 2612764.923 0 4951711.487 5411847.479 2675059.221 9845242.361 3822897.887 6753488.492 5873601.968 6162972.624 10944749.69 11179201.4 10364337.52 12614687.51 6946574.533 9924180.624 6216266.267 6146459.345 8596454.184 6764313.73 6131471.359 7055329.589 6289374.065 9951939.606 6601642.452 3006864.77 4463133.194 7778092.023 8224638.608 10862588.57 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24423460.28 35345090.93 21043058.18 52659345.61 31006608.16 32063468.79 25148175.34 36010413.73 19119865.07 19356778.83 14897699.95 9258710.397 8010242.552 16328118.8 20392269.57 18221556.47 30337851.68 C05815 2-Octaprenyl-3-methyl-5-hydroxy-6-methoxy-14-benzoquinone M+ACN+Na Unique NA 776.5649 28.1 4 776.5893_45.2 2426381.904 0 0 0 0 0 0 0 0 7274798.806 0 0 0 8222853.951 0 0 0 801908.3417 0 0 15779564.02 0 0 0 0 12622176.12 0 0 21070543.77 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 37220.61547 0 0 0 0 0 0 7635744.256 1378485.167 2019053.042 2658834.269 0 4033281.865 0 3539756.975 2437109.045 16211641.84 0 0 0 2940370.81 0 12163925.91 0 1826891.332 0 0 0 2997560.906 0 1615783.886 0 0 1833465.212 0 0 0 12543650.28 0 0 0 0 1442356.405 0 0 0 0 0 0 0 0 1242142.714 4354226.322 0 0 0 955915.5705 0 0 0 8527162.127 0 0 0 0 0 0 0 0 0 0 8611545.946 0 10384073.42 0 120622.5971 0 0 0 7290102.106 0 0 10397337.91 7605296.175 0 0 0 0 0 0 0 0 0 0 0 0 0 449946.6502 0 0 0 0 0 1490674.018 1535422.021 0 3061699.639 10383307.96 3289408.96 3806982.528 14671752.51 0 0 0 0 0 0 0 5223092.648 0 0 12771908.03 0 1625993.783 0 4352742.141 0 3160385.746 0 7569933.55 0 0 0 0 13616212.54 0 1971110.994 2291315.044 0 2190412.032 1293505.179 1534602.677 0 0 0 0 - - - - - 776.5893 45.2 4 776.7914_64.3 0 1354854.477 720823.5045 1185629.771 0 1807671.352 177788.2198 0 0 0 0 0 0 0 6377568.508 0 0 0 0 0 0 0 1260307.97 0 6771446.624 0 7069883.631 0 0 0 0 147378.563 0 0 7859138.988 0 0 0 198471.2159 0 0 0 19469.63831 0 0 0 398235.0834 744057.324 1029715.978 1375816.193 805768.6489 1122738.491 528904.6274 0 8659109.561 0 6280430.495 0 0 0 0 0 0 0 0 0 0 0 0 0 123447.1078 0 335118.9942 0 0 0 2581897.527 0 0 0 7756363.633 0 0 0 0 0 0 0 0 0 0 0 0 0 433089.6731 676818.348 1004536.998 1712179.373 1385328.104 1494794.418 0 0 2347818.854 0 1878692.502 0 0 0 0 0 0 861033.9846 0 0 0 0 0 0 0 0 870335.5446 2915191.495 0 0 0 0 1811802.356 2569543.093 0 0 14979104.69 2014472.312 0 0 0 0 0 0 0 0 783131.1366 3473224.353 0 1299375.485 1657732.374 694867.8887 617134.7487 618666.0094 0 0 0 0 0 2989213.035 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3764709.673 0 0 0 0 0 0 0 0 0 713719.4878 574371.8342 869490.1468 5493352.902 - - - - - 776.7914 64.3 4 776.8193_63.6 0 0 0 0 4575801.276 3639410.794 0 5215736.741 0 7658667.007 6213099.677 10036083.79 6335426.34 8361539.844 8612626.819 1329342.581 0 4582133.106 0 7471543.185 11127673.22 13611224.38 390490.503 5701624.999 0 0 7612184.473 12533379.58 3924386.593 3125136.502 0 6531722.169 0 8392605.462 0 15493157.76 6092567.681 8228896.744 6647047.727 0 13048343.01 0 0 8217533.142 5514223.45 5208683.899 0 0 0 0 0 0 0 0 10738407.85 7124811.367 7939907.418 0 4689807.105 0 12133290.32 0 11629005.12 1847977.571 13328706.79 0 9199581.622 5882024.55 238123.7254 11448575.93 0 10514976.21 2718637.912 0 8315096.005 2497983.925 10080396.79 0 6918679.075 2729181.845 0 0 5028214.795 5303578.29 4605384.825 10489149.98 861928.8704 11785897.39 11925656.01 4712369.955 4773612.848 0 274647.1935 1922749.244 0 0 0 10455612.31 0 1531016.501 0 0 895124.2156 6616092.758 3220182.587 3172982.319 1745904.938 0 14883138.03 7978306.507 0 682583.9663 2406485.741 2330884.789 12504887.22 8977364.505 9130169.655 9872843.751 5492782.819 10990230.23 769236.0507 615944.8079 4701726.89 0 6100249.687 829310.3839 5145061.107 1940634.965 1490226.814 1078916.646 9220068.253 2230943.486 16090814.9 4333506.503 4411544.444 2867742.514 4678396.168 5828438.102 7021368.508 646875.7492 1947156.849 1976831.507 0 0 0 0 0 0 3645186.216 0 5043590.403 0 5011538.444 5907912.902 1855402.59 8669804.67 3589543.984 0 0 4511369.52 2463324.253 2294110.958 3246264.418 0 0 0 8575107.029 0 0 1951078.696 0 5577977.674 0 988349.8488 7400286.149 3324270.507 3414657.523 1122406.33 3979321.536 3925941.603 6227369.729 7493433.083 3454324.096 6171896.094 9137520.141 5458237.975 0 0 0 0 2762430.497 - - - - - 776.8193 63.6 4 776.9673_55.2 0 617397.7478 0 0 1836461.481 2337731.209 1427220.26 1795139.114 2313478.619 0 1592825.169 2211698.726 1415364.517 1558352.581 0 2573011.054 2057978.83 1650957.073 2610601.658 1219199.708 1447348.454 2524350.277 646743.351 3906071.512 2432582.008 2356667.853 2303019.917 1754418.512 1167067.862 3247009.206 0 1001929.746 680238.6767 3914153.788 1748846.422 0 1840259.213 792869.1472 948944.3893 1239496.541 1920656.73 3777615.438 1754472.653 2022085.998 1436394.903 2372343.925 703272.1158 0 0 0 1011134.358 2583007.607 1569334.076 1568395.503 1634711.518 1351258.629 0 2084660.553 2792870.053 1033378.051 3800839.141 2992507.024 1753484.508 2098508.018 1707636.003 1587663.756 1704008.85 613048.9898 1714594.903 1909637.479 1558292.358 2444165.613 1507293.189 1307594.964 1885609.411 1510737.649 2597091.54 1358219.132 0 1124672.102 1953897.301 1755564.289 1708549.825 1551962.2 2772348.589 2614893.795 1811559.565 1993503.433 2288943.201 2397087.402 2005994.232 965357.2567 1688472.452 1880984.034 0 5096689.201 3606700.415 327848.2856 0 0 2355050.354 737674.8834 1690387.286 0 1203754.236 0 1076837.738 0 2148227.673 1519180.153 3762968.168 2368617.727 1603140.46 1927675.032 1589422.77 915997.6954 811807.6729 1866448.017 1811217.826 2010994.362 1373849.331 738135.2074 1373192.504 2629640.877 1882909.756 1742560.523 793802.374 1853911.899 2405029.34 1596440.282 3936583.779 2214694.815 2470962.874 2421006.214 2161206.561 1861711.332 1878708.724 1935941.947 0 2282894.009 1800035.412 1745868.346 0 0 0 0 2378439.15 0 885153.512 1445077.954 1795696.079 905623.8583 0 900167.6758 826575.7341 2278291.711 0 0 1351628.558 1216213.79 1528838.888 1929561.515 4367037.603 1778290.197 3205913.706 1743754.097 1950454.935 1290548.42 0 3603162.475 1678168.068 2529986.132 1634966.649 987300.0342 1946275.156 1646538.421 2496989.105 1426313.583 2391779.316 3301858.964 3268360.199 1327666.57 2079058.795 2024002.414 2458506.482 1344841.933 1466902 0 0 215558.7074 1867221.902 - - - - - 776.9673 55.2 4 777.0386_25.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342623.4025 0 4052481.123 0 617931.7426 0 16781573.58 0 0 0 0 0 7725112.333 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1810405.534 0 0 0 2536973.887 0 0 992886.0987 0 0 0 0 0 0 0 0 0 0 2120205.871 0 10542618.22 0 0 0 0 0 0 0 0 0 0 0 0 205387.1659 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1135229.893 0 0 0 0 0 0 2326892.528 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 444602.1941 0 0 0 0 10561275.62 18550797.71 1557666.117 0 0 0 0 0 0 0 0 0 0 1673215.816 0 2671957.259 0 0 823967.8122 2865228.858 0 2668902.202 0 0 0 0 731116.421 0 0 0 0 0 0 0 0 - - - - - 777.0386 25.7 4 777.06_60 2290837.046 0 0 0 0 0 0 658736.4339 0 0 1226993.796 0 0 1872961.769 0 724235.9562 0 2531860.062 2320069.475 2220908.827 793415.7682 2193530.113 0 899090.4297 0 0 0 0 0 0 0 0 555544.4752 0 497066.9512 0 700188.5468 2088775.976 819601.1925 862014.089 3403972.25 0 1247584.827 1351685.549 0 0 0 0 0 0 0 0 0 0 1810372.617 1014662.581 0 0 4328719.213 0 0 1207988.228 0 0 0 0 2814716.596 593606.2892 1199814.346 0 0 0 0 0 0 0 0 618778.7033 0 1067926.519 0 580461.6124 1420076.376 914960.2978 680824.5486 0 1699475.025 776703.1636 0 0 0 271591.093 0 0 0 0 0 0 0 0 0 0 1550654.93 0 0 0 1828816.984 0 665255.1657 0 0 0 896084.4917 0 3588359.6 0 0 1234067.422 1356440.814 0 0 0 2224716.813 0 0 641412.4816 0 0 713356.3692 1561099.037 766470.824 0 0 0 832809.0097 0 785380.0754 1685137.657 0 0 0 0 0 0 0 0 0 0 0 0 1295707.57 0 0 0 330155.5289 0 0 0 1337715.151 749907.5914 0 1227227.335 0 0 0 0 0 0 0 0 0 0 0 1861918.298 0 0 0 0 0 552115.0055 2614843.276 4890022.846 0 3286314.905 693180.3948 0 0 0 0 0 0 - - - - - 777.06 60 4 777.2301_25.6 674905.6821 0 0 0 626340.8934 821641.3283 5007694.722 2917758.238 0 0 1723963.651 0 0 0 3244175.833 0 6237856.215 663383.7303 0 2929037.989 1910998.848 4787181.732 390919.9486 0 1264879.875 1533060.506 0 0 0 0 0 0 331025.5563 0 0 0 0 0 2023758.991 639357.4078 1496765.974 0 415466.297 1209446.957 278179.8693 497857.0301 0 0 499829.9551 0 0 0 0 0 0 1659598.372 0 1962716.975 0 2373444.253 0 1504567.104 0 0 2339290.967 0 3520360.947 2441977.452 0 0 0 0 1063231.446 1361657.152 6456802.344 7573428.317 3881704.831 0 0 0 0 605361.5263 5030997.111 0 1600623.507 3820532.634 0 0 369323.8043 549259.3034 2137052.307 1050743.717 534363.6136 2510709.474 0 0 228979.1199 1245912.046 0 0 494680.8022 1501108.059 0 0 0 3630948.284 0 0 0 0 0 0 0 0 0 0 402741.6256 9179541.941 0 0 6497520.154 9983838.509 0 316263.0728 0 0 0 0 0 0 544431.1394 1644133.344 0 0 1836620.886 113451.316 1800981.829 0 0 0 0 734110.1012 1436760.357 1168683.929 730828.8934 0 0 0 240575.5811 1290170.405 0 2108986.153 4460046.113 0 5962450.938 394372.3451 0 0 0 4208925.838 0 209114.8366 1098361.163 0 0 814292.6849 365531.227 6155100.131 6192701.852 0 1193474.673 0 560181.9697 7979169.657 0 0 2286568.491 0 0 3411721.886 0 2710302.24 0 1835132.909 0 225102.6596 425328.8612 974552.2399 683326.0807 544446.746 939452.9008 C20494 Delphinidin 5-O-beta-D-glucoside 3-O-beta-D-sambubioside M+NH4 Unique NA 777.2301 25.6 4 777.4861_55.3 9233806.444 8471472.529 6858961.324 12157414.68 24680972.2 37343545.64 11035917.6 11770172.6 18361542.03 12321623.74 18795081.33 12131319.83 25012748.5 24318441.34 11310909.23 12349938.73 17633993.15 10944176.07 25944891.21 12293520.43 15680921.93 20728219.8 10014456.25 19252664.79 23434726.52 27898768.96 27160829.74 11439278.98 15914174.41 12417759.39 11843857.41 11730914.44 24884809.96 12416386.95 12109842.33 12127791.37 12653352.92 28480879.22 16489211.81 11681199.05 23845929.92 12643183.42 21162200.57 17401541.96 16372760.96 12823471.81 16629721.32 13090894.15 10788709.79 3265700.861 16123653.19 30847831.89 11744786.99 11892813.23 14625507.54 13611764.82 12539868.68 13500431.25 14469923.8 20441665.74 15295426.03 14827345.2 15902896.4 14545332.23 13728999.21 12875587.07 12645615.88 13557256.91 13928473 13745495.08 13986862.15 21839132.96 10154328.7 10295658.39 14316449.1 24419178.58 14867208.18 13330652.63 15631585.62 14382560.21 15331455.76 22300440.37 22027284.94 23351420.85 15432682.07 25061237.47 14345310.34 14776258.71 14600216.81 15443771.4 14586445.41 14167475.73 33482152.48 39582168.76 24014745.28 14040202.56 4759785.903 11852344.42 8902471.29 22642430.55 9047440.031 8959665.698 14536383.07 19554346.07 12839214.27 14027085.79 13615277.06 17054228.83 24301524.19 33624196.73 12858215.58 13299989.37 16554200.8 21499581.67 19460322.15 13925627.92 13865690.06 13721340.85 13661515.48 21923372.08 9065717.46 9535293.579 14598916.59 14375431.52 17840367.77 13061896.32 13379106.6 14410000.17 17196533.64 27577417.55 14979846.31 19589094.33 33616192.92 14127014.05 16083919.81 13018237.25 13757512.04 13149329.27 15312639.83 19892261.08 15743975.91 36230727.3 22112300.53 9533809.738 10095323.09 11233369.58 6214522.344 9291195.425 10416125.71 10707221.19 14927678.28 14364880.49 12400364.21 13304194.05 14946945.98 31528164.81 14876760.64 29545705 13210937.21 14212554.03 15652842.02 16205958.96 28624364.56 14410070.07 15520670.32 14216657.69 21066247.09 10641711.18 10431111.95 16220890.98 15009155.24 14686509.12 16583373.15 19014631.93 21181192.88 20933493.11 14056209.95 22282993.28 25242147.69 25986184.48 14473855.21 20482780.86 14184712.8 14687381.79 22257551.33 16878786.1 12125662.15 7950062.174 11344126.79 4679828.87 34359629.89 - - - - - 777.4861 55.3 4 777.5408_26.8 0 0 0 0 0 0 0 0 8682961.116 0 8097679.917 0 10933661.9 0 7553302.988 7120075.263 0 5944091.28 0 5645054.795 0 8888220.651 0 0 0 0 0 12357965.05 0 14978297.3 0 6820643.308 0 5472073.658 0 0 0 13430199.68 3468347.809 0 0 14677648.04 3282658.401 8584036.322 0 0 0 5051704.073 0 0 0 0 0 0 12322494.51 5619060.359 0 4765549.703 10126776.04 7294926.393 4278772.18 4372686.004 0 7809883.852 5992446.295 12539136.23 11100510.41 6510868.058 9449451.741 0 17702935.28 0 0 0 11670955.5 8397318.849 6383480.318 0 4746210.881 3221752.925 10305326.76 0 18522638.92 0 9824138.61 7326914.124 0 3343294.486 6785874.489 0 0 11942079.62 0 0 0 1643750.418 0 0 0 3191449.356 0 0 6974051.293 0 0 3415491.981 9281331.526 19874702.84 16760108.26 4591502.837 6759355.607 6559710.982 16757332.15 5295692.871 10425231.16 6426785.554 0 8424357.619 7933731.177 9774835.521 0 0 5782948.87 6212407.986 0 8703215.339 9014410.036 10377726.32 0 0 4275439.994 5717595.029 13308460.64 12561536.66 7385976.388 10442275.61 5086928.11 5664463.933 12714021.27 9330840.932 0 0 0 0 0 0 0 0 1275457.524 0 7201827.795 3551464.315 4129362.728 4712930.892 4581273.787 4259132.386 12368628.83 0 10016694.04 6202390.526 0 6085712.216 0 6041505.964 8182357.515 13657060.02 8659513.036 0 1095987.021 6487593.677 6159466.738 11671151.41 6889393.381 23244263.7 9639349.929 10260123.97 0 18286726.32 0 12201654.74 7097687.577 9360444.399 12129119.32 10686867.7 3487975.327 0 0 0 0 0 0 - - - - - 777.5408 26.8 4 777.559_29.6 9626816.951 5152773.711 11075247.88 9614435.173 1817747.951 1516111.536 0 0 5234022.904 0 0 11322368.84 0 0 0 0 0 0 0 0 0 0 8258014.117 14652803.76 1768665.686 1556711.378 0 0 0 0 0 0 2424582.076 1054712.299 0 0 0 0 0 0 9348435.555 0 0 0 1622688.743 1227469.419 9787404.959 11104451.21 8861422.1 22199148.58 9398880.017 7410790.284 3100537.641 2513084.471 0 0 0 0 0 2839950.002 5933872.031 0 11515540.3 0 0 5433165.621 0 5282728.795 0 0 0 8432580.663 3658758.648 3888508.828 0 0 7830204.388 6103607.848 0 0 0 7505714.515 0 0 0 0 0 2705284.804 0 0 0 0 3185665.367 4078203.631 10247752.21 9441637.726 2468092.499 5449662.874 7360714.598 5955366.418 3670993.499 2494793.449 0 21543533.06 6644106.935 0 0 0 0 18679099.55 0 0 0 0 0 0 0 0 0 0 3274836.432 3405816.745 0 869225.7419 10497458.65 0 0 1344428.851 0 0 0 0 0 0 0 0 0 0 0 0 3815852.152 3172725.344 5564741.398 5721639.05 5544341.028 4918304.182 14454789.12 6309089.324 3042249.841 3200035.087 0 0 2547715.698 0 0 0 0 0 0 0 14432075.69 0 0 0 0 0 0 3276561.266 2978930.266 0 5566409.924 0 0 0 0 0 0 0 0 0 0 0 0 0 1371839.463 3370266.997 0 8222947.226 7206412.111 5591982.96 13577082.46 - - - - - 777.559 29.6 4 777.5733_26.6 0 1556075.147 0 0 0 0 4214294.752 8760735.697 6326506.33 11338672.43 7191871.741 0 11046063.17 11215927.41 8717341.801 7806210.626 0 8319408.044 0 5802251.942 6609592.875 9646567.242 0 7777030.863 0 0 9529992.639 13969657.34 0 0 16407677.81 5083441.452 0 5938758.854 10869753.96 0 8397212.569 3915993.107 4066320.961 0 0 6021968.674 5399398.02 4574612.931 0 0 0 0 0 0 0 0 0 0 9681093.463 5912104.028 0 4951271.557 10446273.71 5937452.08 0 3729075.842 0 0 7336848.453 10013969.56 5536801.623 4878793.158 9082460.238 0 18375885.85 0 0 0 0 9379223.31 8391733.349 0 6445611.008 3056970.106 7072066.993 0 10670275.44 12862924.02 7640828.057 9357497.244 12925526.97 5460016.606 5709149.576 0 0 5422307.83 0 0 0 0 0 0 0 5409441.99 0 1515128.238 8491977.037 0 4898724.922 4675303.315 8904320.878 13585481.5 28197660.23 0 5773530.919 0 0 9362816.908 9720616.095 7187319.758 0 8726775.558 7448066.674 9897763.017 1926352.309 3182553.775 8505061.254 6333581.979 0 8044956.6 7738143.131 6153513.418 12177022.13 9684759.899 5813051.11 6233422.338 9948179.917 10260113.03 8083900.034 5310742.672 7042315.84 8179154.122 0 8810986.904 0 0 0 0 2208215.933 0 2170400.113 0 2100685.773 1260059.827 7997830.468 8149928.828 6617903.926 5686227.568 6971857.196 2728959.894 0 0 11653937.25 4837087.424 0 6435906.737 0 5321961.383 12960916.91 6479364.83 11453301.91 0 1130174.712 11368190.03 5545944.675 12681718.24 4711768.917 9880076.077 0 9553837.08 9658634.632 17700691.82 0 8550163.311 11774026.54 11912181.19 9009633.993 6485504.888 5368544.968 0 0 0 2346063.626 2048544.998 0 C14937;C14966 6beta-(Dimethylamino)-3beta5-dihydroxy-5alpha-pregnan-20-one;17beta-Bis(2-hydroxyethyl)aminoandrost-5-en-3beta-ol 2M+Na;2M+Na Multiple NA;NA 777.5733 26.6 4;4 777.844_51.7 0 0 2381183.098 0 0 1234050.872 1549797.925 0 1618277.932 1402751.218 0 3789769.385 15585200.33 1305662.281 11091213.01 0 9389225.367 8125202.523 3890870.8 1462315.88 1629147.519 1006613.191 1475798.786 4076186.395 1686482.96 1719271.68 1341458.5 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5161598.807 12370028.89 8062764.702 12920328.24 5198388.511 5950543.843 10489856.78 12637634.89 0 10856215.78 4522997.818 6549973.146 8226126.172 7344232.099 0 0 0 0 0 0 0 0 2417086.281 0 10713855.12 7514078.083 7037774.211 5578187.667 8533163.37 5107442.82 24098498.17 0 11508721.74 6325465.379 7987521.199 12626392.94 0 0 10920897.72 8399184.502 11007326.02 0 0 8272055.413 7684631.915 15409087.59 7762592.197 8491665.801 8684371.046 9661388.116 7824845.065 13183994.04 0 6796737.777 9397315.045 9137819.685 9868784.007 5975190.015 4195618.05 0 0 0 0 0 0 - - - - - 778.5514 28.1 4 778.5736_29.4 11816880.12 8556695.218 8838268.269 10823942.59 0 0 0 0 0 0 0 11137001.75 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12053742.5 10655506.08 9400816.712 2830806.629 13350909.79 9411047.545 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11413806.04 9015644.87 0 7630016.909 7799012.338 5334883.589 1253668.489 1557049.743 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1393964.452 825039.7052 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1262388.67 1137296.982 5607097.003 9659278.588 6306622.176 3925493.163 6189367.123 0 2401624.339 0 0 0 6465536.148 0 0 0 0 0 0 0 0 0 16518268.36 16287785.6 0 0 0 0 2474549.633 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2105129.838 0 7282212.788 5017525.777 9726586.258 - - - - - 778.5736 29.4 4 778.5926_53 11810095.51 8185428.966 1971373.772 0 3441276.963 0 0 0 10707605.88 0 0 0 0 0 0 5632019.854 0 0 0 0 7836522.527 11066772.94 0 4726767.724 0 0 0 0 4225541.302 0 0 0 2034562.959 8578177.07 4374677.713 0 0 0 0 0 0 6783631.804 0 0 0 0 0 6431836.108 5454317.107 0 6271998.158 7978479.867 0 0 0 0 3612632.801 0 0 0 0 0 0 0 0 0 0 20003365.29 0 0 0 0 1620097.486 3373337.674 0 8858103.729 0 0 0 0 0 0 0 10880869.44 0 0 0 4297815.812 0 0 0 0 5472195.76 0 5777355.187 0 0 0 0 0 4343283.043 0 0 0 0 0 0 0 0 12390114.48 0 0 0 0 0 3431988.789 0 0 0 0 0 0 0 0 0 9624922.83 12568681.86 0 605162.8855 0 13175524.94 0 0 0 11627799.89 8984287.17 0 0 0 0 0 4886868.493 0 3501338.707 5040878.4 0 0 4989367.899 2506229.404 0 0 0 0 0 0 4060092.972 0 26527927.12 4903067.754 0 3151364.376 6421034.742 0 0 0 0 0 4007855.972 3723714.571 0 6104861.434 0 0 0 3975696.534 0 0 0 0 0 0 0 0 4808453.241 2625416.48 0 2544760.752 5069751.6 3903919.568 0 0 - - - - - 778.5926 53 4 778.6627_70.9 0 0 0 0 506399.0641 0 0 778207.4291 0 701187.3618 661066.0573 611741.9037 0 705926.8953 459009.6121 590892.3098 489263.8502 0 593499.465 608117.3901 407192.2908 891012.8571 0 469967.4301 0 0 510200.3689 0 502496.2736 0 627590.4543 0 350250.3784 164484.6088 677066.3954 0 680260.4033 320740.0753 494187.5289 391390.0707 710261.3681 766192.0997 877172.1073 0 0 0 0 0 0 0 0 0 452395.1956 566418.7168 860378.9707 569038.183 608077.6977 980526.2624 752354.6419 0 0 558449.0281 535827.7696 338094.1141 1005802.367 438759.5202 338452.7335 0 503481.2651 435705.8571 295466.9106 597661.9559 155992.5427 166661.926 592916.6856 0 307222.1183 443053.3187 880195.5567 442231.1019 995089.6309 308903.9253 676310.3912 672379.0325 0 0 369159.1232 973238.1001 272511.1179 444250.2669 726855.6248 766574.8387 0 504152.493 0 0 0 0 0 0 0 255959.7363 801409.8398 587561.7605 471401.9159 585185.9396 628919.5395 721589.1508 847290.5614 0 811291.6374 796490.4852 883117.298 746062.9568 680573.0949 554531.9498 580693.4902 697256.2102 169417.4428 293570.8244 0 579455.8625 770934.8321 459706.4335 691696.9948 0 509321.2509 215523.7148 490651.2691 155423.0355 503382.03 761892.9243 599981.623 674768.2763 0 0 318303.823 619081.4931 709669.7751 0 419699.4718 393182.7846 0 0 0 0 0 0 476537.8572 0 492045.454 579377.9223 358857.1755 0 467666.574 537964.6132 0 0 396127.1766 451591.257 927300.8019 0 0 0 0 776664.1064 867116.0094 191062.1773 182435.0098 423816.547 0 0 184456.5293 721717.1073 0 0 454218.4254 567799.5784 0 683083.0849 0 667153.8338 636008.3106 0 744317.3729 352326.9815 446896.9739 0 0 0 0 - - - - - 778.6627 70.9 4 778.8116_53.4 0 0 0 0 0 1004628.582 0 2668909.475 1605234.673 9133473.563 0 0 9042034.475 7568911.98 13484002.24 0 0 7401455.751 3921198.023 0 0 11957077.1 0 2276651.174 6097932.157 1271505.768 2076077.435 2276444.763 1730929.486 0 2103923.025 0 7574729.072 2516506.02 2391027.05 3319629.996 2077555.538 2449160.099 0 0 0 1976381.075 16301113.83 9765935.89 3296570.853 5922140.091 3796540.613 0 0 4666297.425 0 0 0 3946364.867 1408480.552 7269755.547 2248154.786 0 7027962.221 0 7870371.608 5087649.466 4153415.229 3380582.709 7695384.865 0 0 9271145.419 11915384.12 13022785.14 2092864.556 8398288.813 322118.4238 0 2331099.272 2454857.658 908661.245 1778567.7 7678732.251 0 2110738.503 3838680.949 3999802.224 7363080.164 2873981.628 0 3312775.813 1649996.649 8898620.422 8875624.262 9874378.192 16024124.38 1410714.444 3140340.741 0 0 0 2137529.778 0 0 0 2566574.408 2085922.582 2651309.177 3776955.211 2985461.588 2357050.445 3554912.504 3699217.148 0 5346396.085 2810673.975 3558921.691 0 3084934.644 7292342.133 2107814.969 4119343.183 15096608.68 8216379.573 0 0 3178927.198 7205083.276 22695238.82 3391573.723 12492628.51 3516630.397 10185447.18 15480184.69 6052677.913 2225076.602 6967790.237 6915713.279 4299344.378 2939490.425 1595292.306 9081447.844 2712799.454 3572013.574 0 0 0 0 6263825.929 0 0 0 0 0 2191903.932 0 7176192.476 0 2534358.278 3507438.791 12935797.12 0 0 2320937.082 2314811.476 8791482.882 12878273.45 1193679.796 15724350.87 0 7646861.13 0 935720.0504 5996795.282 9946330.674 7592975.893 0 10829353.31 9814220.02 12684496.84 2037234.36 0 0 2927887.29 8938301.119 2091760.639 5090054.061 7204088.336 2733758.51 1315878.631 0 0 4840439.538 0 1620891.786 - - - - - 778.8116 53.4 4 778.8341_63.7 2678098.655 15529874.1 8173871.666 7442841.057 8680733.247 885020.4723 7676891.664 1033327.015 0 0 0 0 0 0 0 0 7277221.304 0 0 13312791.51 0 0 8897990.172 6313439.176 6817244.158 6533330.7 955866.4531 0 0 0 0 0 5412055.956 1396032.677 1424886.115 0 635590.8108 467974.0623 8777340.711 1444328.404 1339055.862 1253025.884 0 0 0 0 3574224.819 6222537.718 9341190.047 8504170.604 4208858.596 10305869.42 0 1213890.495 1741427.48 1166761.226 0 6604517.437 7432356.853 12685374.97 6010066.807 2507604.36 2268460.027 0 6265297.951 0 7377271.245 5994958.654 1688545.207 9388543.102 2122697.353 7857841.805 911458.5184 0 1257532.118 0 740160.3733 0 0 0 860026.4235 7592808.482 0 0 12525034.98 10832125.91 9725308.465 3957783.812 9292890.203 10192101.3 0 1226882.461 664662.7048 1646724.457 7099391.15 4472910.556 6930095.169 7619345.591 6637849.039 6654683.022 0 1416557.719 2244310.479 0 1393736.186 1272289.535 0 0 0 13493161.88 0 0 0 0 0 1878011.682 3610559.926 0 1903887.621 9373165.303 860823.0261 0 0 0 2185924.323 0 0 2462535.156 0 0 0 0 0 0 0 0 1459740.433 15488760.86 0 1890040.189 0 5941987.534 6656367.334 5279329.067 6575336.874 13493395.34 7516057.756 9450796.268 0 0 0 0 2542391.63 2960796.813 9439295.175 7164121.019 0 0 0 2918610.844 0 0 0 0 0 0 0 0 279375.7995 0 3866598.546 0 0 0 0 0 4968588.435 3981180.076 0 0 0 0 1443675.88 0 0 675591.0805 0 8125599.232 6696971.466 13058350.5 1386603.929 - - - - - 778.8341 63.7 4 778.8484_56.7 0 0 0 0 14325216.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3729514.139 0 14632212.22 0 0 0 0 0 0 0 0 0 0 7244185.573 0 0 3297769.291 12668873.07 0 3671893.904 0 15780904.12 0 3978975.422 24012638.32 0 0 0 0 0 0 0 10820221.13 0 0 1971388.643 4822095.453 0 0 2912088.226 0 0 0 2615429.957 0 2145923.346 0 0 0 0 0 2412632.162 0 0 0 1634260.304 0 0 3584983.345 0 3961326.007 0 0 4173084.851 1295138.042 0 0 0 0 12933442.45 0 0 0 0 10152451.65 0 18882233.74 0 0 9624728.198 0 0 0 1123041.975 2348373.217 7548876.932 0 0 0 0 2625578.664 0 0 0 0 0 0 0 0 0 0 0 0 8994465.082 0 0 0 2274073.465 0 8682103.571 6574102.987 4506570.413 4210227.748 2627286.487 13279935.92 2896630.489 0 2208487.952 0 0 0 0 0 0 0 0 0 0 0 0 5101869.18 1892212.411 0 0 0 0 0 0 0 0 0 0 0 4354916.946 0 2471265.141 0 0 1869065.604 8630754.959 0 2900806.698 0 0 - - - - - 778.8484 56.7 4 778.9632_55.4 4870772.293 1450184.983 1631301.622 1967687.445 6009209.297 5387608.009 5244924.044 5420886.438 3374029.411 6125422.907 7220598.072 5492922.224 3983403.342 6206526.117 5295028.321 5819106.997 5691222.178 4351818.237 6341422.035 4690687.372 4592125.932 5924983.284 3230834.327 6169051.693 5258210.373 5201947.388 4872033.501 4988497.93 4631367.943 6665125.077 5115115.616 5117441.326 5356692.814 6298445.775 5868863.286 4929498.444 5602024.802 6364878.606 5500372.553 6363504.035 4309804.57 5272639.412 4979953.869 5449269.738 3801884.997 4397123.762 1417757.366 1348942.341 594565.8448 0 0 5040000.9 3052447.717 2909661.126 5847652.115 4438986.839 4518003.597 4731233.613 6030389.086 5892518.526 5208107.459 5786451.149 7670700.616 4797956.478 6944950.712 5603907.767 5632878.61 4831237.885 6639347.517 4729591.723 5001921.745 5326115.488 2983125.661 2764137.784 5262478.195 6208200.387 5913775.538 4369555.136 3971628.966 4255787.183 5005428.032 5474957.151 5013447.909 5473857.069 5453171.183 5431202.872 5841384.979 6029712.328 4982289.352 6396846.234 5160449.675 3604381.398 4834270.642 4536402.966 919902.9578 1976626.028 1072951.361 663506.4116 841139.6516 1522801.608 2635626.813 2944822.725 6692937.236 6970839.162 4672802.386 5922675.028 4903029.87 6142330.087 4021017.289 3739747.487 6616138.932 4318008.567 4601136.39 6266774.069 4766861.215 6027924.908 5708161.722 5858609.399 5236003.974 4097744.758 2747272.867 2108356.962 5790395.851 5192061.886 4962867.302 4920881.545 5593709.749 5300186.373 7934453.51 5254084.466 4998412.239 4466420.064 5201886.038 5357441.123 4386508.889 5804602.749 5670922.33 5408681.349 7103640.371 5607906.773 4415774.851 3984397.38 1245158.551 1214634.519 0 0 0 5070744.825 3021043.127 3360376.661 4527382.541 4501266.67 4263553.44 4427769.924 5635167.905 4544940.87 4576577.483 3823625.413 4412355.876 5141017.296 5237193.692 5130392.648 0 0 4894314.662 4389894.091 5077714.93 3309239.028 3064952.494 5329110.439 4981215.492 5003773.12 3354157.133 4543502.547 4956752.622 6364707.618 5273172.022 4671895.279 6609487.252 5241214.985 4893148.159 4927988.899 4968385.325 4564305.867 4755036.846 4137080.293 3706461.07 0 2869944.792 0 6698634.238 - - - - - 778.9632 55.4 4 779.071_60.4 0 0 0 0 0 1112494.951 0 0 2978622.724 0 0 0 437889.4357 1627899.478 0 0 658087.4973 0 0 1748337.503 0 721222.9123 0 0 943713.4184 768172.0376 0 0 665994.0881 0 573419.2427 917503.5407 501273.5315 479592.3164 603507.7074 0 0 299619.1076 2611533.458 0 795280.1508 1825660.564 855930.1464 998512.561 945940.7859 979650.48 0 0 0 0 0 0 499320.307 0 0 0 802888.6496 0 0 0 0 0 1013184.897 922850.724 898377.4859 0 0 0 0 0 0 0 0 2373431.896 0 0 968829.035 0 596905.5964 1354074.368 0 0 0 4053278.986 801212.5869 0 0 0 0 892056.5077 0 822528.6353 667331.5757 1211538.511 0 0 0 0 0 0 0 0 0 0 1045462.289 417074.6422 0 0 2125050.41 0 0 0 872090.2947 0 0 937661.0923 0 0 0 0 0 0 0 807638.5718 0 677009.3793 1146957.657 0 0 0 670120.1364 0 0 0 1287408.663 2061575.564 0 740197.0112 0 0 0 673365.4706 0 0 0 0 0 0 0 0 0 0 0 0 0 381748.015 0 0 0 0 797416.2437 1285971.541 0 0 0 0 0 0 0 1205948.85 0 0 0 0 0 0 1415391.421 0 0 0 0 595800.1033 717128.0569 0 1311137.3 0 561721.3588 0 0 0 0 C04307;C06197;C13744 P1P2-Bis(5-adenosyl) triphosphate;P1P3-Bis(5-adenosyl) triphosphate;ApppA;Adenosine 5-triphosphate 5-adenosine;3-O-(4-Benzoyl)benzoyl ATP;BzATP M+Na;M+Na;M+ACN+Na Multiple NA;InChIKey=QCICUPZZLIQAPA-WGIMJHEJSA-N;NA 779.071 60.4 4;4;4 779.15_46.8 0 0 0 0 0 0 0 0 0 0 1066088.98 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2320575.043 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2137031.427 0 0 0 0 0 562695.173 0 0 2834269.101 0 0 0 0 0 1163567.278 0 0 893695.1373 0 0 0 0 0 0 0 589492.6033 0 0 0 5642709.834 0 0 0 323986.9411 0 0 0 0 0 1606146.086 0 0 0 0 0 0 0 0 0 0 1297937.251 900794.3807 0 0 0 2303757.149 531620.7233 0 0 0 0 0 0 0 0 489955.3994 703671.2112 0 0 0 0 0 0 1515532.834 0 0 0 0 0 0 144971.631 0 0 2443986.53 0 0 608876.5522 0 0 0 0 0 0 0 0 0 4116823.793 0 2885835.42 0 2170986.006 1886603.052 0 C03998;C05993;C06241;C14078 7-Methylguanosine 5-phosphate;N7-Methyl-GMP;Acetyl adenylate;5-Acetylphosphoadenosine;N-Acetylneuraminate 9-phosphate;Congo red;Direct red 28;Sodium diphenyldiazo-bis-alpha-naphthylaminesulfonate 2M+Na;2M+H;2M+H;M+2ACN+H Multiple InChIKey=AOKQNZVJJXPUQA-YPLCUDRINA-O;InChIKey=UBPVOHPZRZIJHM-WOUKDFQISA-N;InChIKey=SQMNIXJSBCSNCI-LUWBGTNYSA-N;NA 779.15 46.8 4;4;4;4 779.2285_25.3 0 0 0 0 2310715.379 683242.0419 4568396.693 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 606488.6418 1222085.667 0 0 0 0 0 0 7495195.023 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120533.0271 295961.5783 0 1080936.289 285693.3802 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358937.0689 385485.4851 0 0 0 0 446137.7526 0 0 10622132.13 0 0 0 0 0 0 0 0 0 0 262046.1259 451627.5343 0 0 0 1043924.293 0 0 209770.8076 538770.0392 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1706899.966 2536530.169 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164321.0942 375251.1403 0 430280.6792 870095.596 0 0 0 325953.1688 641945.2296 0 2975610.987 1662493.688 0 0 0 0 0 0 1710776.161 0 0 0 0 0 0 0 2154423.074 2232713.82 0 0 0 3051397.103 0 0 0 0 0 0 0 0 0 0 0 0 347584.9923 414819.8178 0 0 1819563.239 521397.7355 C07633;C18803 Mefloquine;Pyridate 2M+Na;2M+Na Multiple InChIKey=XEEQGYMUWCZPDN-UHFFFAOYSA-N;NA 779.2285 25.3 4;4 779.4798_55.6 16162217.75 4720674.457 5174530.969 15856959.54 8870763.162 9123923.238 8293670.188 8694090.016 9324948.582 9752466.792 9303075.792 9369364.86 18799899.99 9451456.91 9171442.653 9468564.693 8862825.018 8674313.688 0 9063111.943 9205561.542 26400109.94 7933132.608 8974787.626 20892258.25 9598929.626 8873298.205 9149912.338 9875039.737 9987549.917 12690633.35 9523346.195 9078726.472 9881644.349 9446546.203 0 13518667.49 9209992.054 11377355.05 0 9191081.034 9956705.403 9594670.009 9575380.26 8826211.558 9485514.235 4903360.636 4988459.373 4323464.247 3045480.986 3740922.196 3855848.871 8131781.392 8124181.003 10186354.65 9583431.003 8401069.704 9803868.169 10011062.11 13959160.11 10545325.78 10847539.07 12271755.51 10758805.29 10022640.18 12342578.15 9735465.439 9910550.95 10501567.44 10097957.3 10856123.64 10562727.07 7473852.353 7533749.693 9906192.42 11413128.81 15546944.63 8841351.902 10414283.67 9531760.949 9688255.886 10446706.71 10457977.12 10162460.38 9926341.157 10093507.23 9866747.03 10607995.68 10176374.53 10686259.56 9924829.732 39925860.17 13398226.51 9098234.395 3134669.971 2979960.509 0 0 0 0 5829697.17 5631792.499 12805619.54 11673619.73 10140741.95 18043391.14 11208182.99 14535312.96 0 13757897.76 8402518.087 13761187.58 11635242.57 10068611.56 8290708.05 10614062.97 10133277.81 10829374.34 9807781.357 11154526.21 5615493.26 6282188.379 19085658.52 11567071.51 9050014.796 9854391.062 11743667.27 12609643.55 13928409.56 9394598.487 11887883.84 10062373.42 15461822.34 10774076.33 22093403.02 9754576.039 9753299.052 16058648.66 12507461.9 10800032.51 7594211.971 7397880.653 0 0 0 4827844.687 4058498.196 5152189.719 9443906.053 6482048.302 12444847.3 8751287.993 7965654.701 8536340.14 9305304.669 9320804.45 9519105.259 9374729.292 10752644.71 8655812.418 10250521.38 9858224.758 8648569.281 8962399.338 13468820.49 9237041.1 12500246.21 6783382.216 8144003.187 9986448.713 22506547.87 9999888.728 10987011.59 8887328.027 10513235.46 13989393.81 9937371.475 9164324.645 15498588.36 10173303.43 10159615.21 29480561.23 10413378.36 9810841.526 9427967.43 11238203.39 8589606.546 13159916.29 0 3625753.636 7819889.469 C19903 Lasonolide A M+2ACN+H Unique NA 779.4798 55.6 4 779.553_28.2 0 0 0 0 0 0 0 0 0 0 0 2240402.515 0 0 0 0 0 0 4218358.597 0 0 0 0 3334531.647 0 0 0 4239471.361 0 0 0 3286057.867 0 0 2654332.135 0 0 0 0 0 2569180.363 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3439999.058 4118286.664 0 0 0 0 0 0 4807293.236 3453031.057 0 0 0 8649764.979 4587031.52 0 0 3205487.004 4756199.922 5215871.473 0 0 0 0 2063646.956 3592180.686 0 5119097.705 0 4937295.073 4154282.232 0 2584067.757 0 0 0 0 0 0 0 0 0 0 0 0 0 2583901.425 0 1514389.771 3928620.969 0 10312429.79 5659914.777 0 0 0 0 6349316.803 0 4730124.397 6330816.63 2757547.255 4650961.705 0 0 0 0 1742533.47 0 0 0 0 2169078.066 3026490.292 0 0 4072922.319 0 0 0 0 3073289.558 0 0 0 0 0 0 0 0 0 549290.7209 0 0 0 0 0 3120353.787 0 0 15687680.21 5316215.264 0 3805388.949 3255422.692 0 0 0 3791325.037 4044739.895 0 0 4021909.589 0 4505855.27 0 2556345.776 3118959.894 2637767.532 4119276.036 5551769.172 3637079.927 3435192.776 0 3046446.455 0 3360970.46 0 0 0 0 0 0 0 C13880 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine M+NH4 Unique NA 779.553 28.2 4 779.5754_30.1 1621664.164 0 3132464.793 3997775.218 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3756910.765 1717294.1 0 0 0 2962209.506 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1012026.773 0 4099566.404 3323700.955 3297244.149 2240473.928 0 2058860.898 1328824.615 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1223434.058 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1111349.081 1118229.038 3306983.759 1608923.074 3265042.413 0 0 0 491078.6931 0 0 0 2429907.402 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3252977.827 0 0 4132798.945 - - - - - 779.5754 30.1 4 779.8388_54.7 0 2179022.607 0 0 0 0 630498.4557 0 4280158.594 0 0 0 0 0 0 0 0 6345107.27 862010.1448 0 689015.2205 0 628105.3232 657041.2145 0 0 0 0 0 0 0 0 0 0 0 0 0 1333075.212 744395.4695 0 0 0 0 0 877040.4654 0 0 0 0 4736483.625 4247933.509 0 0 431977.011 982550.858 0 81688.6244 1308450.939 0 529617.595 0 738049.2512 867088.3639 378973.9284 1783560.675 731803.0854 572118.8268 967873.0986 0 987038.8501 6223638.246 0 879916.9369 0 2715461.319 2820980.398 0 0 723782.1724 0 977515.3854 326453.9994 0 0 0 0 0 938681.0654 0 1943577.804 1307836.322 0 0 0 3055097.01 2712031.49 4310549.383 5992820.604 4118934.262 2277842.081 353454.507 2653428.454 1027089.113 0 0 0 2789020.105 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1741672.08 0 0 0 0 3486848.599 0 0 0 0 1234807.403 0 3194943.226 0 0 0 0 0 0 0 0 0 2402535.935 0 0 0 0 0 0 1440286.991 0 0 0 0 1599982.169 1483577.981 0 0 898270.5126 0 0 0 695866.0141 2678719.502 0 0 926134.7514 0 1706091.698 0 1702446.28 0 0 2084459.48 0 0 0 0 1491033.364 0 0 0 0 0 1900392.785 795006.3523 0 0 6899232.97 2584408.233 - - - - - 779.8388 54.7 4 779.8477_51.7 7255347.269 4020906.37 3741798.013 6243800.763 1203995.331 1148821.576 1553148.802 1863142.093 3556408.379 3893648.113 4013373.441 4089123.442 4944769.812 5554529.966 5482413.501 1447925.16 1607357 4100457.4 3917741.939 2508693.756 2270904.639 2810375.131 1334918.591 1608876.321 2521486.95 1058585.25 2512606.032 3192780.228 1815914.051 3864049.845 6171533.159 6293583.058 1425537.473 4032797.313 4324518.364 3501220.254 3024284.494 2080836.626 1616461.529 3225940.675 2282755.195 4021282.732 3153359.148 3076769.209 1737622.68 975598.8996 7491826.181 2789388.084 7437891.52 3078240.919 2587166.823 3475613.473 1368485.65 1389933.016 2502126.614 2018158.573 2239207.436 5824179.052 4029780.907 1860723.095 7542373.471 2403733.292 4340956.39 2259068.712 3619721.246 1856119.972 1875294.698 6131333.086 4003649.328 3680727.906 5692681.081 6272923.331 1074953.402 1700724.68 1959504.02 2271224.958 7584874.655 2855815.174 1964955.87 3494757.927 1853433.239 2564371.225 5537306.872 3387542.717 3729728.603 4861526.156 3632382.404 2158861.71 2269828.074 1881899.626 2205041.609 1974163.199 3342980.264 4147366.254 7240506.407 2377359.799 1666918.346 11900617.05 2225989.149 14117549.86 1736511.715 3762389.755 2618816.76 2519973.437 2396513.193 2571050.832 2521047.105 3875934.209 3351851.467 2229123.782 2460739.294 2490245.053 2483704.391 4905750.921 3675534.357 3828434.465 2559325.369 5417272.793 5970260.427 2831135.291 2821736.976 1649470.919 2426171.588 2456941.251 2325916.936 3494535.724 2683621.019 3390324.808 2421808.789 2162847.884 2308638.48 2600523.085 2432675.393 2356111.792 3762101.235 2660202.107 2486796.956 2511517.373 2142918.02 2433325.029 2161666.626 2203044.528 2289934.176 3105307.358 2676166.027 8196658.562 2647652.593 3097706.861 1647883.463 1671779.045 2464517.921 1904248.707 2376440.896 2287382.657 2431826.319 2484355.04 4381681.145 6869569.914 2283708.892 3333117.146 4155568.062 2872429.64 3788215.79 3298165.695 8506424.308 2393168.542 2428460.716 1712405.965 2974469.923 2292784.541 2455485.241 2453979.011 2440160.433 2412923.082 2299605.04 4710652.918 2646143.006 2296944.716 13776646.65 2337314.164 2372241.445 2446545.21 4344442.655 2390417.583 1939225.334 2148751.089 2123561.096 3136344.161 2743191.28 6300566.781 3760073.761 - - - - - 779.8477 51.7 4 779.963_55.4 4238608.368 2633988.461 2928762.5 2277657.424 3745199.274 4832366.516 4010315.978 4271850.957 5099483.237 4808216.036 4622499.143 5209490.718 4582536.628 4985022.869 5194333.001 5915137.352 4135624.899 4031220.592 6469720.184 3844696.077 4275446.298 6143488.24 3334416.19 3422134.528 4832175.642 3980550.221 3522361.544 8756711.945 3495389.809 5826945.612 4431487.702 3722516.784 3819861.274 3488382.69 4763505.624 4663590.512 3385719.194 3514552.855 4259663.134 3216646.163 3375900.15 4520813.214 2845497.805 4449769.499 3097368.81 4585842.505 1847831.568 2164345.074 1598636.834 0 2202938.371 2650902.663 3480553.598 3581043.587 3571293.767 3334642.864 5326532.359 2392387.122 4411810.257 3698078.737 4343549.342 5012091.826 6955206.301 7582085.839 4556511.788 4172109.05 3983540.791 3112269.913 3829488.45 3883469.056 5065528.898 4315418.366 3079330.398 3057440.234 4267516.376 4235720.48 4696567.761 5165703.528 3826211.15 3215660.577 3617608.75 5549271.33 3558818.034 6146788.106 2710998.015 4057427.508 4934212.261 4445135.037 4904568.111 7649814.021 4650033.243 3729745.034 3622320.286 4377681.174 1459850.176 1081929.972 1339955.783 1278823.409 1965787.085 2002192.457 2335280.699 1907264.969 4713439.099 3639122.342 6046706.44 4053912.256 4155013.549 4683420.02 6612025.389 3758595.859 5460358.425 3391562.8 3957838.695 5363167.046 3133044.725 4056642.565 4519598.861 5272372.132 4742607.476 4766548.068 1665900.708 3483701.583 3297743.335 5202679.75 3272289.338 4047880.485 5294264.333 4759861.128 6027305.312 4452390.77 4446938.441 3736889.773 5056552.664 6082817.947 4822845.096 3896604.731 3112550.268 4029917.789 5694158.674 6275600.647 4289895.771 3163070.963 0 2045393.272 1153803.376 0 2825565.66 1222930.433 2094400.378 2425496.026 4163764.611 4491381.525 2988903.06 3778693.886 5107690.08 5538999.395 5868097.005 5953602.491 4339412.024 3413112.247 5495846.423 4706197.856 4980715.489 3122554.408 3406044.578 5364154.242 3466269.033 1704091.315 2229399.78 7005675.071 4132327.771 5033559.105 2932366.52 6268403.871 4234810.769 5318646.984 4246011.964 4505684.367 6310782.433 3463380.574 4400908.795 4124827.716 5934476.266 3734756.286 4041216.279 4736539.1 4055747.537 1745996.014 1777140.321 0 3615077.579 - - - - - 779.963 55.4 4 780.0699_60.5 0 0 0 0 590816.571 783820.5637 0 0 0 0 0 0 0 0 929977.7479 0 763155.2632 936529.8331 0 0 0 853742.8006 0 2702550.147 892552.6953 1022790.692 0 0 415164.4826 0 721024.911 394531.0987 352127.4781 646830.5085 3195650.654 0 1000203.475 933820.734 0 1157606.464 526869.237 812899.4222 606812.7253 465840.1547 655317.2205 0 0 0 0 0 0 0 0 0 0 0 0 0 236671.6151 0 0 2898622.722 0 595587.549 803590.3794 0 0 0 0 0 3489569.444 732473.5186 1160138.07 0 1230703.671 1666024.872 1183100.105 0 0 1489340.35 0 432571.4471 1896832.469 0 1132101.936 0 1538584.839 0 0 3942263.256 0 551407.2695 0 2393732.937 0 0 0 0 0 0 0 411478.3651 0 0 0 0 0 0 1457015.464 0 0 1730124.662 96566.7158 0 0 0 1408746.245 0 0 0 0 745436.0676 0 0 0 757808.1301 0 1103278.901 1145224.518 1355259.39 1948611.325 0 0 0 1618191.475 789140.192 0 1468697.939 938414.5413 1727928.554 0 0 0 0 0 0 0 0 408611.8192 0 384457.4884 516224.7492 399853.2253 1111377.814 0 0 0 0 0 0 616836.8153 597425.2851 0 0 0 974895.6388 1224692 0 0 871721.9026 910677.235 0 0 0 1044105.979 883057.3578 0 0 1007440.069 1600242.512 0 652028.2028 1307252.691 0 442338.1242 1079736.284 758377.1165 0 0 0 0 - - - - - 780.0699 60.5 4 780.2843_51.3 1505043.035 5237621.005 2570691.554 2170037.295 0 0 0 0 0 0 1120203.542 515802.5134 0 0 0 865118.0786 0 0 0 0 0 710480.1745 0 2625870.288 0 0 0 451897.8299 457232.8752 7750484.052 0 3190850.263 738274.2159 529536.8612 0 0 0 743861.9178 451180.3009 612658.3967 630840.6963 0 542407.5216 0 0 0 2326250.824 2294169.293 4897652.172 4250546.922 2768597.304 2607126.776 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1797725.592 0 0 0 0 2149804.469 2198135.015 3043876.921 1675960.607 2385524.863 1716079.3 0 0 0 0 0 0 0 0 0 0 2213662.397 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 599154.323 0 0 0 1653068.88 1954652.679 3288917.232 2410592.7 1120426.526 1426028.77 0 0 0 2903017.792 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370338.9058 0 0 1734841.257 1929660.49 2043297.799 0 - - - - - 780.2843 51.3 4 780.4443_55.8 25008378.6 10126710.61 10676140.38 11065952.33 22153684.24 21631937.04 17057765.6 19229542.2 26177408.74 38659668.94 29496399.63 31633998.54 19256398.31 51226014.91 17858553.38 38683244.96 18699341.18 22668022.09 29459089.28 18778838.83 18583472.55 33059743.07 14306533.55 33269452.36 20856051.36 28095562.72 23894472.13 44187062.8 21108897.42 20378981.53 19527436.71 26654021.64 33297305.56 36409414.63 27729023.05 32971289.22 35685753.24 20129859.26 50553747.87 30526234.75 36425598.85 42939692.26 23381667.19 38718179.96 20101491.41 21005479.61 9841259.334 9973259.521 9088146.674 8085523.846 10350876.88 10496306.84 16548370.03 16750418.52 24006478.68 21462372.78 21073834.1 30843025.06 32497982.1 32576179.7 21869807.62 33335258.68 40846697.46 21504970.86 33390926.75 26065025.7 19898322.29 21413147.64 30035724.46 30538275.36 30733622.81 24057948.49 14212044.32 14656718.66 30937152.87 52018391.78 43594908.35 20264264.7 32590472.74 22910151.91 23590446.7 35761938.51 23905969.86 25356267.06 35079121.64 26097719.57 59091116.67 23927745.14 22612968.87 26650624.18 21654830.26 40752894.11 21427363.88 21617224.09 8896640.753 8696762.551 6331604.303 8665454.484 11067596.25 10812265.47 15194654.49 14993587.76 26208025.28 22854814.94 23045843.07 23792614.51 23395144.61 28483866.15 27749136.88 22426893.04 24631236.55 20604654.74 29710153.02 25046860.3 21395296.75 23327815.86 22937256.83 24724095.05 23508529.36 34630503.73 14883557.48 15064092.85 24029861.47 24029522.22 41187711.6 24198498.13 32040541.45 47427445.29 43289276.31 35796661.66 26691318.39 32169117.19 52778601.56 45649069.74 28351381.17 22930898.02 23723455.22 41467975.55 37234113.35 25154205.44 20473583.21 20925034.68 10229020.11 10246250.7 9096913.055 3057415.558 7506087.894 7104882.97 12175510.32 12990064.48 29509160.82 20085726.98 18743723.71 20816935.63 26828226.78 27353935.14 27552758.56 25632791.36 21100318.25 24880971.84 33017414.55 36617205.91 28488831.93 27076336.42 28027594.71 39731007.64 39151951.83 12793829.59 12444574.41 31644361.2 44286805.13 39263922.17 34561136.11 25336694.29 47432536.62 41120443.63 43587098.63 32868912.34 43944264.85 25684220.42 26197388.23 26682650.29 27124258.97 27194919.81 29534781.74 19956491.66 19500182.58 6518279.646 6294099.107 8316109.612 21096225.65 - - - - - 780.4443 55.8 4 780.5177_41.2 0 2410144.441 1197206.311 1328876.067 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112330.1937 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1460831.561 1303269.97 2808073.356 1415357.966 2308684.371 1728353.253 1440628.251 0 0 0 0 0 0 0 375147.2197 0 0 0 0 0 0 1431338.207 0 0 0 0 0 0 481861.5538 0 1021609.52 0 0 0 0 0 0 0 0 0 985970.5667 0 0 1607417.826 2121777.556 1568162.98 0 0 1524373.035 1156639.242 1013255.876 1174879.521 681569.8395 1246449.478 1222234.27 1066671.909 0 0 0 0 158219.2258 0 3900192.916 0 0 0 0 0 1385037.454 0 0 0 0 0 1124249.162 0 0 0 0 0 0 0 2096072.603 2154398.243 0 0 0 2781758.94 0 0 0 0 0 0 0 0 0 0 2912954.324 1701466.688 731735.8174 791522.3184 991742.8169 1193606.882 0 0 2141894.987 0 0 0 0 0 0 0 2830535.366 0 0 0 0 0 1325448.865 0 734621.9351 590993.791 0 0 0 0 0 5085028.923 445792.1463 715199.3398 0 0 844948.2917 0 0 0 0 0 0 1145046.76 1435749.506 1911342.301 993130.3448 C15861 1-Hydroxy-gamma-carotene glucoside M+ACN+Na Unique NA 780.5177 41.2 4 780.5315_31 0 0 631730.5022 2199165.846 0 0 0 0 1636784.051 0 4671480.573 0 2187578.856 0 0 1642980.223 0 0 0 0 0 3125245.374 0 0 0 0 2153842.064 3890006.809 0 15707720.09 2652161.713 2894406.292 0 0 0 11144242.35 0 0 2777457.183 0 3592710.88 0 2226059.475 4924599.018 0 0 0 0 0 0 0 2283413.382 0 0 0 2758171.195 0 3836943.682 0 0 2808222.305 3640491.293 5900768.982 0 0 5635630.938 5523102.373 2126374.346 0 3084819.466 5021380.251 4577519.191 0 0 3544975.781 4857872.972 4965843.304 0 3102011.834 0 5197460.684 0 20532687.78 0 4456265.429 0 2874635.426 3463169.757 3138326.726 2862585.443 2842107.241 2728319.172 0 0 0 2061557.734 0 0 0 0 0 0 3018561.224 6701318.516 0 0 5048674.056 14408965.34 10846712.28 0 0 6840505.646 0 0 7746905.287 0 0 11026053.37 0 4344231.718 0 0 0 0 12486084.9 0 1907700.51 0 6423901.418 0 2911193.519 3955168.264 5891367.02 7259754.12 0 3211431.001 0 6768652.423 5555133.72 5980082.469 0 0 0 0 0 0 0 0 0 0 4984792.543 2734393.256 343228.4428 2388423.579 3671446.747 0 10492698.43 10375152.32 4787757.096 0 4057692.869 3067488.087 0 0 4504607.308 0 3170956.91 0 0 3428884.876 18026276.01 3279289.742 6288270.904 2524283.947 0 3826024.909 4133699.255 7047559.979 0 2142975.621 1438297.467 3618492.697 0 0 0 0 0 0 0 0 0 C04638;C15834 23-Bis-O-(geranylgeranyl)glycerol 1-phosphate;23-Bis-O-(geranylgeranyl)-sn-glycerol-1-phosphate;23-Digeranylgeranyl sn-glycerol 1-phosphate;Narasin B;A28086B M+ACN+Na;M+NH4 Multiple NA;NA 780.5315 31 4;4 780.5488_34.5 84992354.62 36229841.1 77573516.16 76713962.39 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16243507.12 0 0 0 0 0 0 0 0 0 2086020.92 0 0 0 0 0 0 0 0 0 0 0 0 26798068.13 42075522.04 64863466.15 72825788.11 106556623.6 95994498.63 4326430.899 3948922.504 0 0 4856434.752 0 0 3437730.96 0 8170115.397 14491948.28 0 0 0 0 8552062.41 0 2167168.772 0 0 3156150.291 3148270.008 0 0 3975440.748 0 0 0 5333970.237 0 0 0 0 0 0 1972322.069 2069118.639 0 0 0 2241624.678 9368538.66 23650845.45 21924369.09 65814373.78 86766439.73 84944837.35 88687908.33 3287838.525 1842406.966 0 5297674.45 0 0 3694428.887 0 0 0 0 0 0 0 0 8454770.809 0 0 0 0 0 1418298.52 0 0 9071594.159 0 0 3878172.883 2091736.478 3821682.238 0 0 0 0 0 0 0 0 0 0 641095.1807 1164085.353 18710063.81 13213066.57 60921944.35 46564645.7 58112427.24 67725823.35 2570878.511 2447830.14 0 0 21399614.07 0 0 0 0 0 6519390.813 0 0 0 0 0 0 0 1455801.754 1869185.528 2154183.324 1749775.484 0 0 0 0 18285696.17 0 1565434.606 0 0 0 2137481.421 0 0 0 0 1911458.586 1802439.88 20786756.76 12742656.69 31214367.67 130493540.1 C18958 Bromocyclen;Bromociclen 2M+H Unique NA 780.5488 34.5 4 780.5877_31.9 1034884.6 648602.6762 874272.6919 1006071.546 0 0 4750553.87 504564.4708 0 1150108.59 0 0 0 761262.9453 0 1084414.615 0 0 0 0 1734241.951 0 1932231.353 0 0 0 0 0 0 0 6933056.21 0 0 0 0 0 0 2959804.395 0 0 0 1037479.699 1058112.986 0 0 0 1076770.105 1044392.215 0 1630276.615 1904360.134 1759555.392 384014.1035 333109.0075 1869547.523 714847.3928 120207.7342 0 0 0 229792.343 1476265.627 0 0 10084845.86 0 0 583533.3785 216621.117 666226.923 0 622099.5514 436731.5833 533862.2827 432192.7494 0 3410118.212 0 1114412.55 487895.7762 0 0 0 207382.943 0 2030150.919 175103.0517 479466.6058 3479453.058 738465.1206 1415443.225 762567.3876 353898.4587 352916.2204 1747413.866 1679343.655 1188437.028 1086236.114 1175004.793 1237048.725 192350.1827 31604.30501 0 394059.1945 0 0 0 0 0 768553.0833 2686404.423 0 1123650.574 0 0 0 0 0 822601.692 0 14362.90759 27228.30402 1397599.159 0 0 0 0 3675226.801 0 3269190.149 0 0 0 0 3450768.626 8412813.291 0 0 0 0 0 0 998354.2552 1093264.441 0 978842.048 904367.6234 967123.6875 439622.4098 430213.1822 0 675802.5768 794358.3271 387036.3316 0 1107007.288 0 0 0 441340.8891 3022026.257 778063.6379 0 2535694.974 0 0 1207418.404 420533.4837 674006.5845 1307530.777 0 0 0 2936598.235 0 433526.2142 336039.2694 0 9298977.475 0 1463172.836 0 0 774256.7845 378289.6161 425749.2355 431503.573 997522.4407 1166466.105 1062794.732 1223675.397 - - - - - 780.5877 31.9 4 780.6608_71.3 0 0 0 0 171918.7021 185736.054 1841364.224 418910.4207 538106.3034 667620.2574 483915.8304 353114.4583 528774.0043 732407.8203 335614.9345 564450.7801 315554.6189 592413.1902 504860.3292 404530.6622 261421.5725 702732.5978 346508.5207 356932.7064 171479.8876 382250.0575 370679.8355 367621.8663 553719.4866 909521.6027 669583.375 576900.5037 530959.182 767454.9316 480693.8519 539744.8356 236493.0998 434205.8847 483479.8248 412473.33 549772.3405 459038.5423 587611.1985 805146.7898 200960.6709 361725.9593 735153.6882 942852.1564 0 2828052.353 0 0 324242.8797 355570.5944 594773.698 499192.638 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1088687.716 238195.259 216737.9131 655557.5816 491406.509 424040.7954 409416.9859 379894.0212 587348.7828 929797.9191 816453.5807 390210.4503 476056.3651 765297.6273 649718.4931 437689.7875 431067.0223 1657286.719 600572.6161 1014383.339 209236.4175 209097.9697 568555.5242 370775.5791 0 308085.579 375583.0247 1002846.193 340285.546 551883.4103 385487.7265 324795.9211 297131.67 391260.6907 404364.6736 721461.8442 763255.0053 507547.0453 243202.1108 239413.9098 0 0 0 0 - - - - - 780.6608 71.3 4 780.8072_53.8 3034893.041 5365428.65 4755825.802 1021641.634 1406090.873 0 0 7250539.558 1793521.304 8376065.889 0 0 0 14415637.83 0 9194661.441 0 0 0 4689037.691 2229006.495 12198508.59 3852118.376 5665699.387 886142.4734 0 0 2609585.238 8810522.366 12926201.6 14676835.57 12540937.62 632957.4611 13243734.36 0 16324514.23 10335932.73 9797461.593 5556465.752 18908143.59 697611.8939 1215947.757 12022066.09 20030239.75 2993225.026 7380463.706 4280739.03 3730593.489 4487533.093 5526105.234 7967744.569 3369091.804 0 6047343.082 11196511.82 0 7982434.406 0 0 13735932.59 0 8338021.874 20061973.29 0 9779543.86 0 636715.0979 9878742.273 11878725.59 12189746.02 6839371.782 8405242.328 0 0 952040.1979 3322567.23 9454589.099 0 11016914.58 2992849.441 6679317.358 1553839.67 5451490.679 2728539.386 0 6656550.546 6686080.503 918750.6864 358548.5878 2956544.043 5611491.366 1295940.736 2894171.322 541196.5443 2234619.845 915625.2763 3686351.215 1770198.448 2190411.209 0 0 2035311.268 2942017.193 3120726.339 3734316.728 1576467.61 2972026.868 0 0 3602921.441 8485203.617 5135880.376 9103354.044 17158425.08 3543064.407 2088647.838 7137804.237 15055415.33 12137982.22 3580031.113 0 0 12161588.13 1571935.051 11437895.64 2953751.539 2242176.286 13743605.54 10959885.38 16370955.81 7521130.349 1627854.012 3429005.181 1368493.681 13841298.2 2118395.903 3447358.004 0 2555931.718 4859729.554 2777135.09 2499107.014 3570702.004 3551045.345 4143140.659 9687507.88 4374421.254 2116479.438 2398792.418 1365526.863 3299609.963 0 7409616.1 8289601 3051822.773 2709547.948 11205778.87 1743091.016 0 13417549.76 12655318.52 4307095.183 3800278.291 12340070.51 9642996.529 6368936.197 2492551.643 1285468.795 1602591.247 2550828.653 3374182.35 3812119.802 0 10113862.03 2574490.31 10533013.62 3165352.633 0 3946169.66 4663430.031 2948843.579 21145184.78 10874811.47 4146626.14 2178499.57 1725522.665 1575073.077 1713724.292 4266915.886 3172498.705 2471062.073 - - - - - 780.8072 53.8 4 780.8418_68.3 0 0 0 0 1955166.256 659016.0425 843757.0467 0 0 0 664174.0706 8121190.828 0 3913469.003 6701719.409 645097.0766 602481.3718 1075687.952 0 0 0 1070364.547 1605811.355 4476028.736 445547.8747 642128.2457 337735.4418 0 0 0 668171.8103 0 4343136.764 647817.4388 802479.6841 0 0 554850.3125 345216.582 578863.8333 493621.245 560760.7763 781072.8937 4092956.787 490133.0042 564875.2593 0 0 0 0 0 0 437049.2157 385413.5933 4166394.701 477403.1423 2250276.084 3323497.914 0 0 4212944.141 0 4452341.282 0 0 656165.5306 2335512.508 497721.1325 0 4604668.423 394347.0068 476789.3318 484940.0348 297147.244 535517.2382 541972.5975 627123.2123 2868734.851 4109179.491 429619.7363 2075551.732 579135.5552 253132.9641 266323.4702 2360408.169 363175.0091 553972.3443 559449.6555 4779814.873 611862.7008 609726.5253 526993.6864 2910492.399 651572.9043 0 0 0 0 0 0 458029.6384 392628.127 0 714532.6168 397393.74 686370.3782 0 4113476.432 963979.0346 0 902174.485 193837.5054 770079.907 1011218.185 206693.9438 544824.1001 4054833.364 784607.6696 666316.6137 749006.3371 611399.7912 142870.6217 3688775.507 872365.588 0 382816.2204 519525.0142 703960.9594 438926.7852 0 4936022.056 515774.9539 570766.6245 1994162.029 0 3407819.524 2940116.236 3732744.943 3403350.752 748928.0868 499487.8354 574930.0505 0 0 0 0 0 0 340328.9999 256034.2232 1871337.893 2246821.566 1221045.228 929850.1489 1181345.199 7827657.4 1164486.597 982899.3685 0 0 2350734.958 0 0 0 0 1257037.566 607292.4882 598740.4217 151890.3151 2453802.24 1119367.226 1339763.772 675172.9145 760039.1242 1178562.664 1284990.096 0 1206776.181 1539543.241 930485.1728 1522299.12 939643.1173 848256.2108 913554.148 1383582.183 1094977.542 762527.9937 0 0 0 0 - - - - - 780.8418 68.3 4 780.961_55.4 4988714.083 1664007.984 2324039.378 1676005.322 4571939.51 5290465.919 3335529.62 3712069.564 3601144.626 6300923.755 3292682.151 5410747.91 3856316.158 4555227.149 3514881.807 5164083.215 4290227.032 4593844.265 6245497.053 4762223.636 4889301.229 5366022.783 2560052.425 3122242.64 4492156.381 3668980.928 3446024.486 4710794.295 4762547.139 4377053.061 3014832.436 4703714.023 4245348.036 5143894.368 3121256.657 3558902.703 3843164.955 4325381.092 3898146.403 4614237.491 3601934.988 3627534.623 5009101.761 6951925.395 3718077.43 3591667.573 2039222.384 764797.7121 989099.5515 3484614.74 1741433.184 1892014.859 2789116.132 1465768.578 4166068.583 3850186.356 4478026.896 5032653.295 4517951.599 4619121.898 3350940.702 4527548.905 5059498.926 6037381.477 4655829.664 3100590.263 4648483.219 4785608.45 3728675.378 3708536.092 3356721.48 5114161.23 2864895.644 2612307.336 4346286.536 6204014.966 6399504.766 4131070.171 3183866.404 3316552.202 3758972.585 5114032.064 3996557.698 6049165.252 4116098.312 5460136.595 4691201.436 4437935.576 4020401.161 3743554.757 3932801.379 3333414.173 2515826.396 4339482.744 0 1163680.235 3678727.846 805717.4786 1566206.814 2351563.608 1704234.848 2176133.291 4990235.227 5734814.174 2792914.733 3579599.135 5938565.992 5984737.204 3615650.85 2743669.187 4614179.173 4438069.63 6475547.032 4225406.321 4691398.382 4502011.733 4714850.502 4107742.022 4545431.431 4736073.722 2140084.317 2462337.985 4269541.913 4880139.047 4171434.642 5332587.384 4924359.286 4018258.033 4780206.572 4101199.938 4145155.957 3605046.437 6236078.314 3639698.92 5024453.171 3459912.582 4309996.941 4916697.611 4400791.06 3749296.819 3400679.82 3030554.478 1944685.051 1281926.363 0 1447596.099 1593035.011 1789475.01 2323073.465 2487258.904 4136012.152 3815552.221 2772885.059 2813153.263 4225832.386 4065101.779 4633278.96 4694754.503 3998512.733 3671146.516 4158255.908 3620909.059 4398373.338 3028838.573 3325193.051 4282890.662 3988745.831 2943092.724 2101342.959 5939123.806 5835922.727 5749072.899 2627199.373 4437552.088 6893337.871 5878906.286 4999776.634 4440285.348 4725572.674 2794771.744 4308782.142 4861163.44 4888159.912 4638697.172 5058312.512 3979551.525 3411028.421 1980898.459 2292231.985 3824701.26 4265672.578 - - - - - 780.961 55.4 4 781.4406_55.5 4834932.236 0 0 3590479.331 7125662.062 0 0 0 0 0 6690422.747 25975800.41 4800329.972 0 0 16359970.43 0 0 0 0 0 17367510.4 0 0 6907342.615 0 3898610.432 0 0 0 0 0 0 0 6740340.751 13800193.35 0 0 0 0 0 0 0 0 0 0 0 2940477.57 0 0 0 0 0 0 0 0 0 0 0 10974209.77 8617746.996 0 0 13637865.43 0 5440339.671 0 0 0 0 0 12014201.43 0 181487.357 12230775.8 0 0 0 7287003.991 0 0 3085454.491 10904509.86 0 15021742.13 0 0 0 0 0 5664457.243 0 0 0 13549741.82 311896.0849 0 0 0 0 0 0 0 0 0 9882134.075 0 0 0 6539692.561 0 0 0 0 0 0 0 0 11780174.69 12994763.54 0 0 0 0 11927717.63 8780402.882 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7527485.056 0 0 0 0 0 1649380.055 0 0 0 0 0 5023537.882 0 0 0 7890561.281 0 0 0 10848107.47 11210923.56 0 8659701.301 9074496.134 9331472.405 0 3301028.462 3343359.924 11977705.1 0 0 0 8514833.929 0 0 0 0 0 0 0 0 0 0 0 0 7534245.24 0 1433211.592 0 6413183.07 C06956;C08866 Digoxin;Gitoxin;Gitoxigenin 3-O-tridigitoxoside M+H;M+H Multiple InChIKey=LTMHDMANZUZIPE-PUGKRICDSA-N;NA 781.4406 55.5 3;3 781.4781_55.5 6936704.991 1087368.463 8489208.431 1262734.564 3854803.69 3932665.326 9451613.587 3962033.169 3990288.927 8009803.845 4241010.826 28617468.38 3672236.186 29764311.96 10650508.09 26867594.43 11476248.02 3628454.383 17020047.14 11798688.42 3945472.259 21507703.86 9018955.055 19462537.59 4166451.984 12964763.61 3529597.349 26540564.24 23248950.66 13361859.69 14533731.5 11749399.76 6386254.687 17081098.07 6893054.339 17868715.29 4386667.602 25185099.5 3539715.814 26278418.86 3868243.334 21803765.31 23349324.87 13252320.86 3834615.052 8049993.342 1264452.517 4397611.705 810568.153 5289461.641 6102414.614 6327769.928 12588173.19 4843084.562 23576733.73 5563666.431 14051903.51 23376878.31 24547069.2 5872448.59 5992483.216 6248561.18 30935181 6010928.833 16267056.02 5702708.582 14976332.43 18187175.98 26564102.15 5886305.513 10414618.47 6433022.528 4287643.832 4462698.739 6145232.053 12620345.29 29667453.61 5298939.5 6190541.718 5784081.699 23818389.35 6288024.939 6149958.956 17049387.36 16824686.65 6252376.303 26071569.12 15072077.94 6029559.1 6770584.252 6024897.694 5621997.468 5656940.066 5495419.777 8759854.878 1841185.011 1504230.895 3281906.069 7068376.062 3714607.118 5627098.537 5474763.015 8173930.748 16313643.58 28728542.68 7682662.955 13593846.23 8806487.533 19450715.06 16729977.24 6623838.882 6634721.703 7783786.268 7316186.625 6831863.754 7278029.966 7195878.983 7324106.261 7150473.275 7553268.828 5704964.341 5745861.569 17266743.56 11766098.07 7092130.518 7216322.631 17646869.99 7651626.913 49261525.61 6969324.272 7928134.684 7164757.32 7819892.466 7523529.78 20295188.21 23641059.09 16552740.28 7023586.143 13101080.06 17130320.94 6502684.444 6417621.991 3540076.649 3405684.802 3128085.53 0 5150004.753 5273786.619 5407462.938 5686976.329 8471395.492 7898104.26 6997086.677 8004974.669 8421185.363 8320299.172 22435044.42 8655893.371 27071854.94 0 9128690.053 9675893.615 7782347.515 8429705.57 8690855.883 8344236.044 8502665.597 5704008.895 5604000.18 9300416.871 9119280.034 9211582.659 7109697.405 8094668.975 39118242.09 33800373.68 32927328.51 15316549.85 14491893.7 9011764.274 20139159.04 8784408.841 9170524.071 8906083.644 8184484.391 7243559.872 7488034.216 14136220.72 2918690.949 2294924.942 6291851.65 C08790;C08975 Carnosifloside I;Saikosaponin A M+H;M+H Multiple NA;NA 781.4781 55.5 3;3 781.5286_29.6 0 472623.0691 0 0 0 0 0 0 0 0 0 0 3907762.716 2900907.661 0 0 0 0 3545112.701 0 3010050.508 3275619.903 0 5124469.764 0 0 0 28588031.06 0 7441044.712 4489607.193 0 0 29359778 0 6023025.983 3323182.941 0 2415277.572 0 23961488.74 0 0 4514700.126 0 0 0 0 0 0 0 0 0 0 0 2585117.79 0 3815088.722 0 0 0 0 0 0 0 7998634.401 0 37555589.22 0 0 0 0 0 0 0 6674438.623 0 0 0 0 0 0 5852626.382 0 4493309.547 0 0 0 0 0 0 0 2651481.963 0 0 0 0 0 491156.013 0 0 0 0 1607415.723 0 0 14575253.11 5849480.234 6804585.476 17394922.96 0 2374309.915 3563149.433 0 0 0 33619597.38 0 0 0 0 0 0 0 0 1945388.596 3926328.593 31281477.6 0 0 2169802.974 0 0 0 4154198.548 0 2731101.562 4020863.936 0 0 0 0 0 0 1081340.711 0 0 0 0 0 21383687.28 0 0 3867305.866 20857335.36 0 0 0 0 0 0 923090.892 0 0 3622055.814 0 2959026.771 0 0 8933429.541 0 4267792.612 4634586.599 4073117.985 0 0 0 8393091.631 0 0 0 10853338.72 0 2134436.733 26936789.38 0 0 0 0 0 0 - - - - - 781.5286 29.6 4 781.5571_37.1 7920417.149 9556686.738 10145213.17 9892730.325 0 3609240.381 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8026594.966 5979560.52 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4116055.181 9894270.183 9967405.389 7747933.151 9841014.452 12690881.81 12189131.79 1658431.537 1360612.706 0 0 0 0 0 0 0 0 3012350.758 0 3942149.401 0 0 1871590.041 0 0 0 0 0 1728839.361 0 0 0 0 0 0 0 0 0 0 0 1297495.516 0 0 0 0 0 0 4496280.869 0 11141932.42 11839427.79 9417777.882 10325381.85 8312178.378 11728230.42 943057.5563 1014339.169 0 1243903.464 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 509421.3734 1321442.77 0 0 0 3815562.004 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10469904.39 10564532.87 10123785.23 9520866.931 9541559.393 10634516.05 810036.68 648548.947 0 0 4001164.141 0 0 0 0 0 0 0 0 5377036.455 0 0 0 0 0 950284.1442 682172.9463 0 0 0 0 0 3398690.047 0 0 0 0 0 0 0 0 0 0 0 703113.7742 9044802.763 9478930.861 9174855.886 14087434.24 - - - - - 781.5571 37.1 4 781.8445_51.8 2301414.411 0 2916747.594 5255005.704 181567.8525 1214257.213 897597.6777 3409755.546 6934658.267 2863378.078 2867745.77 1836330.647 1665132.756 1060844.383 1076897.588 2717182.741 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10149600.84 0 15870273.09 5190779.535 0 0 8064161.331 0 0 8736788.635 4749641.425 18824224.44 3886693.722 16562167.29 0 0 0 0 0 0 0 9273268.843 0 4426568.971 7908240.685 0 0 0 0 0 0 5913726.491 6832065.122 4909103.245 0 0 3624409.002 6034359.22 0 15064030.64 0 0 5797055.671 0 6540177.267 0 0 11676821.55 4448936.734 0 0 5102566.561 0 24259153.17 18269754.51 4139827.79 13180925.25 15656043.15 0 0 0 11104852.06 4628102.8 0 0 3889023.165 0 0 0 3031235.938 6698995.413 0 11370699.58 0 5264362.554 0 0 0 3706464.324 0 0 0 0 0 6528242.394 0 0 0 0 0 0 4697603.068 0 0 19421102.76 12573460.86 17231227.04 0 0 0 20192690.94 4330937.08 0 0 17738626.02 4919006.838 5716566.423 0 2113902.776 6001353.012 0 0 0 0 2832989.539 0 0 2289200.64 0 0 2435379.069 0 0 6248141.317 0 0 0 0 13668405.65 0 6184180.982 5861713.669 7106564.992 6401483.889 16374625.89 2982862.332 2802542.395 7750841.011 12614792.98 6082412.11 6709907.155 11284459.52 25264315.72 0 7340273.028 3489687.099 0 0 0 5490073.262 0 0 0 10292789.08 3795623.693 0 0 0 14971515.54 - - - - - 783.4403 55.5 4 783.4762_55.6 5039630.262 7616967.539 5522509.499 1579610.36 14039586.68 3808388.034 7251987.601 12571946.14 15984706.75 13990725.09 13450767.65 13098693.57 12010389.03 13957450.56 7255272.241 13482295.27 10918330.7 6680007.276 17892192.19 15240189.37 11040158.26 12147282.26 8728742.895 11908541.92 12805484.2 3249777.263 13350500.45 15290657.55 13870414.61 13173662.69 15781098.9 11947441.69 11628967.52 13245944.59 13184720.63 7400784.39 16871402.85 12163962.28 9254199.51 15661656.99 16818543 13619933.4 10354643.9 18144746.27 7751497.503 17112538.6 4648241.489 4557213.864 4375718.728 4141029.085 4660910.648 6604938.669 5286836.448 10322630.76 14313727.85 8918301.263 6153171.913 13117647.61 18913709.46 14015756.65 7436620.249 18514897.92 17728742.51 7327321.617 9912665.821 8755936.579 10505177 14168320.22 10207072.36 9231841.503 18311540.82 14548185.83 7363693.485 5839282.389 9522596.231 16579367.57 5616768.62 12280561.24 6796840.844 13623898.34 6862036.685 20051856.99 19089180.69 6425202.744 10554030.5 19472279.9 18142777.82 10172780.88 11028221.81 15111700.22 17442746.15 17172330.48 7585823.698 9711324.585 5549511.71 5661310.022 2604225.689 3438065.201 6036365.204 6894283.821 5064793.557 6057732.47 10345811.66 14461045.75 9361710.405 14363696.99 9562560.482 15944840.61 16436606.43 11587689.07 9460326.658 9012483.276 17145440.4 10477114.29 12487651.66 13672474.05 9619911.96 14400610.53 16632519.32 18304463.66 5004516.117 7004147.942 10551399.78 10511893.57 17104868.97 15059985.71 14394844.8 11410975.13 16726546.62 13598603.17 15355857.75 11161693.61 15362327.61 9262237.808 16112172.64 10171416.52 17383889.37 9234957.452 10176790.92 13984605.17 7695014.304 4721596.639 2650390.155 4803298.688 5328465.779 4142328.288 3657531.224 7299461.028 7952497.832 5459333.55 12054016.68 13197920.81 8328328.358 12770258.64 14568994.62 10808370.9 14600611.92 18213148.56 15614016.7 10544558.71 18002807.4 22858084.48 10676425.79 6124208.754 6129437.877 11075163.25 14807039.93 4799087.465 4905383.766 6953875.086 6421663.786 6385384.042 11484113.21 7051861.21 20811900.98 11936189.08 10589082.49 6546171.236 17440033.78 14190931.45 18633030.17 7425787.288 19898420.81 18599983.44 15932760.93 12426763.85 6158967.208 4814991.502 5853372.389 5771570.624 12880135.47 C08686;C16870 Heteratisine;Dinophysistoxin 1;DTX 1 2M+H;M+H-2H2O Multiple NA;NA 783.4762 55.6 4;4 783.5398_29.7 0 0 0 0 551432.3406 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 756204.3699 0 0 6285122.015 0 0 0 0 0 3955892.001 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 761617.5765 848679.1411 0 0 0 0 582300.4433 0 0 0 0 0 0 0 0 0 0 0 0 0 780105.5414 0 0 0 0 0 7085200.298 0 0 0 649162.7942 567253.4363 1082920.172 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 768817.4938 795682.2502 0 0 0 0 0 1454203.449 3479287.732 0 795214.389 0 751642.7065 250511.3778 0 0 2362606.312 0 0 0 0 775066.543 0 0 0 0 0 0 1457205.359 0 1394435.016 201172.4519 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385362.3476 0 415741.9151 454028.23 0 0 0 0 0 0 5511150.896 6258580.913 0 0 0 0 0 0 0 0 203768.2839 0 0 0 0 0 0 0 0 0 915868.4199 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 783.5398 29.7 4 783.5483_59.9 0 3732975.366 0 0 1289803.604 1845379.451 0 0 0 0 2381242.39 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3466682.457 0 1642434.875 7377771.71 0 0 0 0 0 4859506.654 0 1781244.516 0 0 0 0 0 0 0 0 2077497.172 600539.2004 0 2310280.873 2030064.796 2011434.295 2176327.162 808185.4244 0 2049493.32 2225209.462 3221981.062 1298840.521 0 0 3374709.446 0 0 0 0 793155.3667 0 0 0 0 0 1656398.999 3648059.209 0 0 7089370.648 0 1849707.255 3396132.444 0 0 1710374.242 1995344.254 2790243.675 0 0 1363276.568 0 0 3674465.415 0 2075336.381 0 2715699.024 2427335.313 2002320.769 3634915.805 2029200.532 2057606.248 0 2017483.624 2896474.926 3309434.368 0 0 0 1414772.127 2113851.819 0 9037424.638 0 1603091.545 0 0 0 2849692.362 0 0 0 0 2140035.831 3872029.602 0 0 0 0 0 2462658.55 0 2005952.554 1741126.901 0 8651136.163 0 0 0 0 0 1655339.124 0 1747027.392 0 2088994.507 2000223.987 0 2034735.635 2803470.044 0 0 1161695.359 1848592.449 4869905.153 0 6178651.293 0 7770897.066 11132826.69 0 0 0 1189670.483 1625952.734 1430487.51 3629543.485 0 0 0 0 0 0 0 0 0 0 0 859386.9678 0 7428602.295 0 0 0 0 1864569.332 0 0 0 2741183.552 2760850.757 2531571.715 1364600.043 - - - - - 783.5483 59.9 4 783.5712_34.5 382049581.1 428432292.1 473823931.8 487755701.8 6395406.029 5541194.588 2985896.454 705831.0468 12448901.74 1074272.646 2096492.992 7741448.593 3559725.696 1760477.928 2908843.124 4056890.381 4537900.349 1960637.575 3065483.954 1373261.092 1979955.201 3219849.797 2398608.928 36753554.89 5111620.866 5508124.901 1801827.461 7320074.545 2440133.08 0 3092653.39 2852724.567 6460810.138 15000135.87 0 0 2985850.877 3543203.893 3477995.27 9718927.334 4321507.461 1923975.845 0 6267016.668 10907530.1 5241244.365 493107431.7 471555728.5 499889334.7 461376213.9 548899072.1 521937412.3 16501425.44 14672281.67 10038300.99 7670946.008 18462074.17 8331142.097 0 14482817.33 10971336.91 19012612.61 45876269.16 10881957.59 6825096.628 18986467.43 8744066.674 17000716.37 11909244.65 11250562.47 9157745.306 13565568.75 14038538.76 15796141.47 12619413.14 12474829.78 22854665.77 15099001.37 8151984.156 11616260.93 12267531.37 12116202.28 6287916.31 11900592.04 8360195.157 11495688.13 12771850.12 11989523.85 10794240.03 9574371.675 12556509.83 12792496.6 13855731.57 14198517.02 499084158.2 542802324.8 444380429.1 492086029.6 521821719.2 537702658.8 13627536.45 12428088.51 8683507.665 20898639.6 12753036.16 8178865.692 13990842.72 10536487.06 7997676.787 28176730.79 8948881.905 12539778.44 7940734.608 6677328.412 11100192.37 17387776.56 12318338.77 13352379.18 12129249.77 12972325.45 13471992.03 13666010.78 8636474.636 16941449.63 31859853.69 8526113.532 8590217.924 15919585.67 19579051.12 10566499.17 9080268.424 12913027.49 13922263.39 5991310.561 13009484.56 8905378.134 7997009.371 11592191.07 12117382.82 9432921.254 13217871.38 13898045.83 494355065.2 502705279.6 488769158.9 396007366.3 356093940.9 436936598.3 2120870.189 2032242.981 0 0 44892343.52 0 0 0 0 0 15925434.44 967327.8638 46928.0985 0 0 0 0 0 0 1237154.272 1693078.194 0 3477994.277 1230581.367 4400554.876 6012413.588 36804409.99 0 0 0 8557424.554 1490584.143 0 0 1747887.178 0 0 755718.495 1893190.178 417913274.9 427678910.4 409734151.6 567152673.7 C13875 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine M+Na Unique NA 783.5712 34.5 4 783.8431_51.8 0 0 0 3453285.411 0 682586.5692 364798.6104 5657921.331 2309301.854 0 0 6015935.542 2976756.184 2966635.129 0 1852264.438 2018957.454 1079436.109 1218460.283 1395609.555 1903828.47 391406.0407 218806.6247 433037.5004 834454.3281 0 0 0 730803.6693 0 3760224.895 289342.7776 980143.7971 4854895.077 726415.1793 657004.839 952234.298 1128760.742 165131.5126 2138584.119 561079.3124 2233672.429 6322538.25 4789523.256 0 1669838.494 0 0 0 2442276.432 3068820.419 2426245.519 2053953.82 1674608.264 1917098.109 1606626.537 1684354.459 634951.2766 849875.2541 1954290.945 1474988.516 1887059.076 2331086.74 914771.0511 3232834.078 584374.9353 734437.964 726087.8227 2818575.506 1834251.737 763317.4525 1654590.673 1528974.327 815508.4894 1022509.35 649853.4238 0 766371.3641 3464414.114 847394.8354 6521171.181 1573645.213 1170411.785 2240778.769 735439.5423 5495581.574 1531501.8 2104040.163 629931.0026 852378.3153 2554638.229 586919.0361 1054439.212 900308.6644 6466222.001 6097181.274 2769593.517 3714438.619 278964.2856 2852617.797 1494528.074 696445.0597 930133.8794 1010197.052 1112520.137 440821.5693 2550721.421 0 2655892.191 863298.8389 4581932.69 1658614.702 0 1512407.413 4884374.304 960409.7528 1956556.671 1013295.322 3823960.585 2725172.597 677348.05 482387.2553 1558352.291 963035.8854 1618515.544 0 1536707.953 1292051.798 0 4246469.307 1014697.216 2432715.506 503998.4118 546716.0983 5617322.974 2013650.342 620977.4464 1165206.62 895016.3548 1620464.233 383488.0273 1353603.466 701164.3562 5834161.064 9823004.191 2282826.48 1028916.635 4594769.975 1026158.674 1177215.89 1762586.878 1252810.883 1827906.025 493991.5207 982447.9337 2305573.84 2901040.839 0 343624.6619 751383.5805 1708346.64 7980146.274 0 1176040.276 0 1787819.723 2187801.656 1808765.763 633696.8549 0 1723087.144 756193.045 2352586.505 2004628.086 647566.9186 0 1221374.979 2091983.924 0 362342.5847 2623315.564 1187139.498 1274371.979 785367.3917 695234.5186 1396460.197 1051978.087 3985795.554 1989923.748 2441602.718 1682947.585 - - - - - 783.8431 51.8 4 783.9567_55.2 3985367.525 0 0 0 837745.5212 1868328.042 0 1347951.476 2136369.201 3439201.718 6437424.625 2400897.605 0 0 1750858.694 0 1513224.582 3167363.234 2037093.843 14788696.12 3456685.853 2043205.91 565915.8688 1502622.549 1108045.286 1127633.54 0 2967563.311 1231687.477 0 1243803.231 0 1850683.434 2725445.07 2574760.389 0 804597.1007 858284.0424 1505096.566 0 1842675.024 0 698221.2373 2349335.142 810612.9135 0 0 0 0 768624.8541 0 0 0 0 0 887332.1045 1828706.179 1738010.939 3991442.666 0 22248041.15 0 0 0 1661924.307 1519890.783 2111167.736 1375592.961 4042881.564 1131145.37 2794260.158 0 0 1804068.572 1281217.755 2050701.764 2357284.136 1329169.844 1386941.883 5999149.304 0 2903891.373 1161777.613 1325377.471 0 1589590.827 2222938.153 0 1199757.228 4299510.559 862762.5564 3080977.047 2191877.94 1056824.573 0 1770813.018 0 0 0 0 0 0 0 5486273.763 0 101942.9801 0 2719655.267 4524074.868 0 3325750.807 0 13378230.59 0 2779162.063 840501.4689 0 0 1554744.113 0 0 0 0 4949055.217 969538.9318 988590.9181 2075960.594 0 0 441594.1251 2074781.198 0 1700281.187 2064031.391 0 0 1071895.791 2590558.138 0 0 0 1398951.464 0 0 0 0 0 247967.4358 437313.3324 260212.9946 1941264.633 994496.835 246026.8734 1170368.595 136591.9259 6698359.111 5180187.377 2787401.118 11573023.65 1313703.719 5945878.019 1465109.905 1258025.209 39614.51212 727806.755 3750590.116 0 50716.32093 637084.1284 678294.2012 0 0 3853375.301 0 912096.7049 809936.9601 5580621.856 2079762.458 1094777.017 10663136.26 1923527.931 0 8367057.679 1324880.062 616154.6482 67592.92319 1323747.749 434359.7888 0 0 0 - - - - - 783.9567 55.2 4 784.279_51.2 1574833.857 6765748.063 4699068.151 2381103.058 508217.0259 839812.7683 0 0 446432.4729 1329834.202 1584497.45 1298869.109 2025826.098 1764268.761 1284404.043 1576210.54 1305957.896 0 656504.8727 1037859.687 1261351.691 3237976.628 0 939143.5021 622307.9966 900396.0746 0 1183314.257 962128.0487 0 1965231.338 1606843.501 1081461.947 0 1448659.751 628844.7045 0 2485430.092 855689.7871 1111716.704 1047675.811 1291178.918 448105.3683 1103768.433 751907.5429 1299624.216 6013841.846 2082011.644 14141215.32 3477937.027 4284121.543 6731373.509 0 0 0 0 0 0 0 0 0 0 1193999.125 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2571197.044 4322624.081 4552968.334 3254674.031 1143627.727 3069542.616 1830369.048 0 0 0 0 0 0 0 0 0 1572929.765 0 0 3809898.472 0 0 0 0 6075483.995 0 0 0 0 0 2557942.038 0 0 0 2309246.847 2657351.377 0 0 0 0 0 0 0 0 0 0 0 0 925199.9382 4342124.616 3858415.059 2543591.829 1779165.137 1804103.779 0 0 0 0 0 0 4393710.267 0 0 0 0 0 0 526505.7841 0 0 0 0 0 0 0 3295123.835 891504.3429 0 0 0 0 0 0 0 0 0 0 0 0 539314.5164 0 2470311.112 0 3635794.439 1682426.063 5698463.664 4859377.018 C08748;C11047 Azadirachtin A;Azadirachtin;Azadirachtinin;3-Acetyl-1-tigloylazadirachtinin M+ACN+Na;M+ACN+Na Multiple NA;NA 784.279 51.2 4;4 784.4371_55.8 46472297.62 28251963.07 24577540.12 25002664.82 55162708.89 47784299.38 36277224.76 47887721.45 57620120.26 67866124.35 73265641.45 69025429.61 50914473.64 54255071.71 59315422.44 57981565.98 62034426.89 41997774.55 80047701.88 48333352.1 33052731.89 84930941.19 29497390.92 49406466.64 54468250.96 37603299.34 46697567.34 68580785.3 56141037.37 73281746.18 50997963.85 50610570.52 49396617.3 64232510.26 53218152.36 79996254.19 67462397.41 36737253.24 30477357.36 49888269.59 52025753.89 59213786.16 42975722.01 59341455.14 67373882.09 53481779.23 22148701.2 26843038.6 19287678.41 18632646.67 32146548.08 35740592.24 29486535.45 29893216.5 45616913.34 39309488.46 67296244.36 59876540.18 42596053.98 53747186 61590397.74 77214806.22 57998815.21 54777207.76 63462217.81 63791858.59 56759261.29 79502177.84 61712994.76 52248882.44 52621174.01 58066752.97 24712338.11 25476996.57 52579994.28 77229322.34 58215927.17 37030673.59 42472384.68 61918630.4 42117445.19 46780416.15 76610604.29 47805610 56861790.02 82737976.39 53559469.35 45050328.11 42565392.4 84868128.55 41127561.4 52848958.65 50243904.93 49209186.79 18107344.03 16771482.84 19703469.12 19877931.52 19283850.68 38796635.01 26868702.77 26053947.59 61325999.91 54053178.85 49870729.57 57417447.2 50422091.35 87396995.75 76817191.74 51612181.39 55947305.99 36448037.42 68312300.2 43359166.8 56408257.46 54835906.76 67428431.19 67421779.04 64442094.75 58961108.98 26334252.24 26209639.52 57425427.62 72153639.55 50120551.06 51754186.78 50288630.51 53520745.11 84440024.98 68453302.74 56238766.7 40268509.6 61303382.87 55165366.78 60955279.9 40552047.03 64453590.02 40573706.6 48362227.65 76752049.3 34848497.53 47642430.4 17678808.74 17264010.48 15233060.95 23131230.92 21403507.7 21299228.63 26381351.07 27668320.27 78717733.69 42676749.42 45871894.32 36418523.64 56683050.77 43185957.4 75859458.36 89988947.54 60915375.62 54393399.13 77629300.91 64847915.13 44316146.76 43353416.99 44463438.82 56629381.75 50272649.03 27295728.31 27075018.73 48271266.61 45016218.82 44236476.71 31469608.73 59411786.08 58477712.19 105449301.7 80635559.56 58027229.36 44557197.8 66576870 52910337.84 53040152.47 55058036.63 68884370.63 56729895.34 36624984.28 43101828.57 34637437.2 31338075.95 25466841.27 75112226.44 - - - - - 784.4371 55.8 4 784.551_27.3 0 2392229.997 2138984.344 1143579.49 936031.188 0 0 3701606.965 0 3841650.417 0 2769889.132 8558894.91 6133883.372 7501208.092 7313387.181 4115816.393 4989508.168 5717535.338 7437869.252 2656046.825 6675205.003 0 0 0 0 4467051.981 13297116.54 3816076.668 0 9169409.962 6748426.695 0 0 4053050.751 0 4672745.193 4602004.494 7734344.159 6856650.465 4706984.939 0 0 0 0 0 0 0 5138780.349 0 3579381.327 0 0 0 3507887.997 0 0 8098346.912 3684715.887 1948110.614 5143845.869 0 0 0 4449382.602 7740886.355 2787814.162 0 5778196.629 0 10056635.3 6077938.97 0 0 2229548.916 10445535.45 5280788.825 0 3851146.943 0 0 0 3995558.603 7349228.318 8535601.887 4119051.871 6103929.621 0 0 5668596.03 0 2631284.81 0 0 0 0 0 0 0 0 0 0 2443948.563 3561380.41 0 0 4668871.581 8584852.781 8211570.078 9012483.509 5533791.73 2722281.975 4502194.012 2845232.08 5189953.072 5232629.712 5429332.981 4075531.677 6377173.147 7303836.764 0 0 2408837.037 6086919.855 7101755.896 7248275.456 2201513.895 15596612.87 0 6252265.304 4698988.642 7975815.077 8309194.259 4766388.773 0 5167443.886 5971358.153 9795987.492 7338116.766 6296293.127 0 0 0 0 1040681.216 1210251.471 0 0 0 0 3258759.274 1213326.499 0 4585002.653 6016196.389 4899950.834 0 0 10059804.98 0 8115345.669 4025796.881 0 0 0 6059899.808 3928651.682 0 0 2909755.962 6443804.802 9383188.717 10419519.87 3003950.408 0 5360348.141 3208951.681 16458051.2 4293639.395 5861795.637 8402305.174 6850290.961 7004520.854 3206492.109 0 0 0 0 0 0 0 C15935 (2S)-Deoxymyxol 2-(24-di-O-methyl-alpha-L-fucoside) M+ACN+H Unique NA 784.551 27.3 4 784.5821_34.4 506103075.2 625831557.7 569956117.8 574230050.2 0 0 0 0 10707014.96 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38626712.25 0 0 0 0 0 0 0 0 1006407.508 773529.1227 0 0 0 0 0 0 0 0 0 58893.17323 0 0 596917825.5 555219526.2 665094090.2 697494984.4 720000336.9 657714374.8 23066406.03 21860792.36 19773400.63 0 29497595.92 0 0 17271317.94 21371106.51 28958262.84 64118653.7 19564904.29 0 16728421 15451961.88 31086490.06 0 16401171.92 0 21662883.68 22266153.56 21818745.84 21629829.94 0 17630896.95 20989819.74 15042549.06 19281231.66 0 18887165.69 0 0 0 0 0 20632211.36 21262340.54 0 20062201 16346578.55 18959144.83 19615733.57 658915150.3 656421924.2 649024743.3 719025301.1 612023733.5 625591918.1 13258487.97 12660084.65 9578265.445 16520063.85 16610186.32 0 18070066.59 0 0 16974359.86 7385780.084 8807785.654 0 0 8252359.735 17787465.65 10196490.78 0 0 0 13982550.49 12417923.98 0 9555001.83 35794337.88 0 0 0 19618632.17 0 0 0 0 0 13560981.09 0 0 0 0 0 12109512.68 11091240.1 556338712.9 572151542.7 694991778.9 558402785.2 432199799.1 498962522.5 0 0 0 0 43532492.46 0 0 0 0 0 7107936.858 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20004651.99 0 0 0 0 0 0 0 0 0 0 0 0 482333053.5 517018086.4 593566922 731943506.1 - - - - - 784.5821 34.4 4 784.6337_57 0 0 0 0 1003455.048 1501545.366 1001867.744 208724.0222 2197680.835 7245100.176 3903382.979 3218198.267 2265852.692 4172800.784 0 1853382.462 0 0 1143949.475 2141507.478 5636039.434 0 1008069.789 1175193.882 2089787.188 2771409.013 3923326.01 4404382.778 3327730.081 2391709.028 1159694.611 0 731750.8663 0 3077550.174 2896074.978 5178840.283 1594041.683 0 720264.8752 0 2171169.774 3342795.407 1628547.92 1912231.339 0 0 0 0 0 0 0 1186101.841 563741.9575 856781.0359 756466.9253 0 0 2708077.499 3304725.391 1645986.832 1268295.493 0 2915247.675 0 0 3428588.573 0 1419698.543 0 0 0 0 0 3306847.865 1891074.223 0 4142312.47 2123634.648 0 3225235.023 0 3822906.623 1951693.524 0 2696345.048 1291581.123 0 0 1700458.611 3559586.91 2505460.893 0 1261364.569 0 0 0 0 0 0 235677.618 827884.1139 1770816.021 0 3707074.525 0 0 0 2230772.707 0 0 578383.8463 0 1644073.055 0 0 1995212.476 1543105.067 1228698.239 2082704.95 0 0 3907469.262 0 0 1838244.828 0 0 6667505.203 1470244.097 0 6707013.817 0 0 3091667.262 281977.16 2543630.802 0 5628526.786 0 2347116.354 1248506.201 0 0 0 0 0 0 1141984.836 1258273.094 1468080.916 0 0 2177025.272 1752463.233 1738041.003 0 0 0 1453691.702 0 1977505.492 2017696.618 0 0 0 0 0 0 0 0 0 0 2333482.33 0 2817309.067 0 0 2949155.846 2397201.634 1455628.355 0 0 2132993.857 1615800.45 0 1705161.928 0 0 0 0 - - - - - 784.6337 57 4 784.6537_61.3 0 0 0 0 2912123.666 0 2156208.862 4378354.207 0 6513114.896 0 0 0 6161741.683 3579833.609 0 0 753943.7791 4591496.004 0 0 5905201.592 0 0 0 0 0 0 5441221.297 5885826.008 0 3966893.741 0 0 0 0 0 0 2477174.325 0 0 0 0 5449992.797 0 0 0 0 0 0 0 0 622676.6618 542831.0617 2042027.924 1987039.945 0 0 2956216.578 0 0 0 0 0 4192439.782 0 3357870.532 0 0 4264128.122 2153094.842 718009.9877 0 0 3546244.341 4185636.5 481062.2133 0 4087721.467 4087713.233 0 5409538.96 5501316.493 6724205.528 2290615.337 0 5143838.82 2629818.421 2523331.243 4029770.745 0 4241886.286 0 0 0 0 0 0 0 0 202869.7294 319686.1713 3584130.466 0 243374.9841 3537501.734 0 1356947.945 6701070.347 2783691.408 0 44562.68217 4230630.174 3576457.54 0 4656874.764 4497683.198 5334696.377 5378704.977 5353912.678 0 0 4529137.118 0 0 4712667.24 2271566.32 2931956.915 5687523.653 0 7260051.6 0 6339024.805 3236965.083 0 3806466.08 0 0 0 492879.3533 0 0 0 0 0 0 3108736.658 0 883947.0223 901547.3906 2532507.393 0 0 0 0 4608773.933 0 0 0 0 7060646.486 1221791.613 0 3908596.726 0 0 5444271.227 0 0 0 0 0 0 0 0 0 0 0 0 0 1176161.586 0 3314855.927 0 927373.5872 0 0 0 0 0 0 - - - - - 784.6537 61.3 4 784.816_11.1 0 0 0 47529.65112 48702.24661 47482.47635 47868.58371 69077.63544 86139.66183 0 0 49766.21916 50985.02173 53487.09906 0 61506.93126 52896.68864 55939.09856 72859.60063 170978.5299 51069.21055 35174.69929 50259.256 70013.51034 0 51492.69485 67941.08632 0 0 0 0 67901.53209 63433.35541 53611.205 70733.10706 59870.2086 0 55307.68238 0 60458.44171 57219.71217 49580.66505 0 49202.17823 36206.25431 0 0 53917.84102 46356.45083 55319.23739 76280.9179 52546.61916 0 69787.99973 66683.05465 0 0 0 85406.48088 46528.20209 88202.42802 0 75553.32019 0 0 0 66998.36167 45421.61974 60583.20651 0 0 215420.2236 0 35715.91534 0 50789.32178 0 57161.34047 0 56938.61547 65478.31484 53806.5267 0 51989.36647 50582.58954 60617.53961 57501.15017 67267.15759 41188.96425 56513.41318 0 54396.2051 40658.56181 0 0 37207.79141 52412.07448 29640.82713 0 0 0 66402.29194 28927.64174 47355.7536 63284.22549 55149.92226 0 82328.76891 86252.78472 0 0 0 0 0 0 0 0 0 0 0 0 45663.06046 74143.59512 112360.3571 0 31141.01009 65258.86792 0 0 0 27073.35974 69368.74416 56897.47582 73809.44532 24498.91012 68516.57906 62606.94874 50836.89624 53048.26967 23480.50134 0 0 0 0 0 0 0 80724.05748 0 75880.35801 0 0 0 0 74686.4075 54217.93839 58079.03993 0 0 0 90441.74915 67777.58103 0 60910.5376 0 42310.81517 0 0 0 0 71432.55288 55397.26483 0 0 60095.76823 89256.15525 0 38360.22828 104335.6561 0 92213.35025 37450.40248 65434.24859 0 49335.58959 39906.20094 0 53558.11447 0 30439.20755 45139.52731 - - - - - 784.816 11.1 4 784.8631_65.6 1313673.259 1024107.351 965021.82 913455.1993 1212087.052 1100714.029 1180516.076 1087373.091 1025291.218 1001952.668 968881.1043 1081522.691 1942014.258 2078083.506 1198820.933 1774710.301 1135728.58 1140615.157 1063740.518 1111827.204 1090390.449 1510782.794 1190953.356 1227754.741 1103650.053 1229461.502 1259188.268 2762533.24 1878281.529 2385199.562 1268506.413 1184928.518 1196885.721 1207648.969 1150868.122 1129473.61 1148954.557 1169248.638 1172021.993 1273663.264 2534039.146 1386897.73 1782526.597 1411355.206 1309215.631 1152259.423 922961.6529 917029.0777 861085.7432 602832.9754 686491.2046 816791.652 1241356.519 1131078.551 1526138.481 1377788.895 1471756.441 1516148.392 1395199.185 1342696.48 940206.1649 1185692.081 1099577.947 3709433.305 1662119.629 1334716.943 1249350.94 1390031.601 1210166.917 1396502.734 1268087.105 1332946.498 1107445.068 1232247.735 1442842.958 1253717.124 1459064.073 1620410.372 2125284.114 1610374.455 1372301.298 1484197.734 1314579.306 1245395.248 1166194.467 1010440.347 1383477.429 1071685.212 1322320.303 1281008.221 1152046.574 1222031.641 1253392.411 1339465.418 875002.0836 807241.041 759771.1788 653170.4993 600882.8242 725907.8475 1093346.567 1127922.376 1304424.546 852154.2219 981770.05 1251114.615 2130900.796 1010602.427 1172041.097 1434350.134 1478697.258 1391520.982 1650990.643 1276709.931 3278784.419 1330688.397 1166330.51 1385311.647 1055396.756 1332258.417 1144830.788 1242350.397 1232809.002 1186122.26 1955266.76 1184230.354 1487843.243 1436532.093 1514416.094 1262695.47 1533357.396 1288916.873 1380670.31 1201727.965 1249151.964 1279448.244 1202175.676 1427097.319 1332172.513 1258785.327 1498081.723 1597704.461 1022955.406 974505.1077 1022456.658 510328.446 522818.809 408409.2871 730431.8401 983148.9598 1092737.207 1044333.884 1039727.873 966741.4295 916305.131 1542587.178 1783526.838 2026155.052 1539377.216 1278781.442 1036173.488 1077913.764 1123807.364 1090735.254 1919966.073 1161636.171 1193636.395 1979554.88 1746291.906 1838955.356 1969524.855 2166990.732 1560303.385 1206966.287 1243523.771 1438842.076 1534168.466 1660438.388 1207385.735 1361749.793 1539132.195 1415768.967 1711312.811 2128373.68 1640697.435 1675019.342 1596504.418 722887.4785 599231.1119 743942.1734 860547.3857 - - - - - 784.8631 65.6 4 785.0529_26.1 0 0 0 0 0 0 0 1796175.33 2434498.624 1288804.057 1565945.019 2006138.801 3063791.601 2539045.138 2991397.101 1780458.872 1846104.936 1940457.827 2275705.411 2547646.295 2375750.459 4303541.595 0 2249544.063 0 0 1973067.639 4147983.484 1440490.958 16536600.79 3212360.88 2129054.073 0 2203027.87 2342984.704 0 2484161.913 1961822.127 1339607.346 2030566.79 2424417.255 1374190.599 1580389.888 1306260.355 0 0 0 0 0 0 0 0 0 0 3473858.872 2650553.071 0 1534314.812 4272179.226 2874568.354 3798545.171 2305800.982 9088969.568 0 1310540.902 4035719.154 2927504.374 1682537.028 3438171.292 908096.5106 4414548.909 3158273.584 0 0 1569490.714 2413065.104 2046945.622 2930113.537 2890688.492 1927074.471 3324969.545 860564.8809 4401923.727 2318522.032 3006311.351 2589066.01 2524932.63 968953.334 1218728.389 1151054.671 2407118.403 1365220.429 0 0 0 0 0 0 0 0 0 0 1616437.104 1998051.426 2660446.178 560359.317 2240176.034 4411835.399 4972488.334 3125621.395 8352935.474 1921627.529 1811953.854 3438826.287 5707891.897 1015382.166 1437564.849 2220880.1 2031522.76 2560069.482 0 0 2883299.595 3798219.906 2506837.403 488318.9561 1721335.904 2431740.178 1479620.909 1688651.056 1801708.98 2676225.765 4171452.785 4107975.452 2732366.624 2865937.899 1452868.205 1902863.787 2002353.878 3285158.126 0 0 0 0 0 0 0 0 0 0 2100975.224 1004381.395 1265965.305 675676.2822 2534443.504 746662.8425 0 0 4081883.224 1560516.781 1326215.903 1645449.56 0 2877505.586 3952676.85 1562532.66 2262581.787 0 0 2395112.773 2660935.649 6302732.166 2389438.012 1917857.642 1927237.223 3105149.42 1985352.699 7155736.434 3120961 3419775.144 2054800.105 4091419.188 2396712.282 1752549.192 0 0 0 0 0 0 0 - - - - - 785.0529 26.1 4 785.2779_51.4 0 2406286.857 1147210.609 1478470.302 0 0 0 0 0 2713296.926 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 801687.1061 1069254.325 883037.1121 1633023.158 1394758.14 2203157.677 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1170377.827 1649680.328 2251523.895 1986157.349 882657.6631 1354312.071 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1201832.036 1638541.387 1298443.007 1901917.117 2649731.074 1068692.455 0 0 0 0 1676820.502 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4785832.058 0 0 0 0 0 0 0 0 0 0 0 462989.5472 1120186.119 1506808.9 0 C11173;C17066 SN-38;Shanzhiside 2M+H;2M+H Multiple InChIKey=FJHBVJOVLFPMQE-ANBDAQEENA-N;NA 785.2779 51.4 4;4 785.4372_55.5 6734382.78 3152991.904 2705899.91 3172087.132 0 0 5687105.607 5969219.004 3547429.228 7342523.508 5435940.91 6588423.233 0 0 7028766.41 8192797.147 0 5436473.307 6665244.479 6127882.457 0 7992325.092 5290750.323 5609866.745 6572801.65 3718289.127 5047895.593 4795139.171 1662851.337 0 0 5699066.514 5279468.875 7087850.663 6830122.985 0 4981871.223 4788420.416 3653725.987 6491157.917 5693043.445 0 7235057.253 7418097.883 5093440.195 6665541.166 2131148.845 2779183.289 0 0 4738274.741 3488832.338 0 0 6068852.642 2749420.245 0 4043238.007 2560899.192 0 0 0 9009202.295 0 7568063.735 6907362.85 0 5886913.086 4017303.661 0 4062643.974 5485751.48 0 0 3274510.152 0 0 4271197.256 5933008.543 4200255.96 4509550.69 6225025.2 2945769.657 5603186.869 6319044.446 0 9639988.964 0 8687290.406 6413003.248 6734263.731 5812270.833 4264176.159 0 0 0 0 0 3035080.876 0 0 0 3523135.884 5008461.343 7040934.635 6084407.218 0 7585940.363 7612680.55 0 5202139.876 0 7505614.69 7053941.76 0 4178400.691 3065960.62 4119547.286 0 6625069.507 3112420.884 3422171.326 7908232.604 0 4189788.767 6553938.083 6980220.59 7599375.108 7047909.364 0 4593614.462 0 0 6105672.266 8377491.681 0 5455507.2 0 4732256.47 8342664.753 3264329.459 1724653.87 0 1474205.308 0 0 2497980.826 0 0 0 5655804.611 4114494.348 0 0 7093037.256 6373919.162 7640491.691 5772522.455 6613610.767 3265883.065 4820633.214 7324678.393 3566521.071 0 0 7168126.553 3968388.112 0 0 4581562.071 0 7696651.664 0 3586589.539 6691673.188 0 5532175.444 0 8321286.633 0 0 6129306.009 5177192.209 8187921.121 0 0 2139018.039 0 0 0 7029679.85 C12003;C14062;C15821 Demethyllactenocin;Leucomycin A9;Rimocidine M+ACN+H;M+ACN+H;M+NH4 Multiple NA;NA;NA 785.4372 55.5 4;4;4 785.4548_55.6 0 0 0 0 0 0 0 0 3915952.283 0 3893602.476 0 0 6436899.431 0 0 0 4765071.235 0 0 6578705.672 9189307.554 0 0 0 0 0 0 0 0 4192902.863 0 0 0 0 0 0 5294773.8 0 6548061.942 0 5917844.719 0 0 3161825.49 6210790.749 0 0 1492506.561 0 0 0 0 0 0 0 6025244.464 5624717.249 0 5305783.256 0 0 0 7103831.043 0 0 0 0 0 6865001.348 0 0 0 0 0 0 6039202.32 0 0 0 0 0 0 0 0 0 0 5926290.225 0 0 0 0 0 0 0 0 0 0 0 0 5663878.38 0 0 0 0 6844013 5535184.384 0 0 0 0 3183103.024 7375279.621 0 5481821.918 4269928.91 0 6759344.505 6556663.348 0 0 0 0 0 0 0 0 0 0 0 4868860.289 6778461.395 0 3025238.43 0 0 0 0 6968823.745 0 0 5151193.095 0 0 0 0 0 0 0 0 0 0 0 5821113.277 0 0 0 0 0 0 0 8832966.518 0 0 0 0 0 0 0 0 0 0 0 3350744.505 0 0 0 0 0 0 0 6422216.821 0 0 0 0 0 1180853.894 0 0 0 C09115;C17004;C17013 Isodomedin;Kalihinol A;Nigakilactone B;Simalikalactone A;Quassin 2M+H;2M+H;2M+H Multiple NA;NA;NA 785.4548 55.6 4;4;4 785.4728_55.4 0 0 0 0 5053475.133 0 5524753.261 0 0 0 0 0 0 0 0 6581399.862 5427803.259 4467838.764 0 0 5871300.068 0 4204280.411 4545876.41 0 5257056.68 0 0 0 0 0 0 0 0 0 0 4169348.396 0 0 0 0 0 0 0 2933543.33 0 0 1582156.922 0 1672142.392 2810351.326 1832221.549 4061262.991 3772572.951 6667284.988 3193012.145 5541372.71 0 3910012.342 0 5514282.399 6839560.637 0 0 6304266.119 5906912.533 0 6207675.675 0 6158867.934 4282272.166 6849824.089 2956548.819 0 1483927.382 0 0 4316210.221 5648928.11 4408577.483 3763494.943 0 0 0 0 6412175.719 5914411.701 6415068.836 5543235.526 6602650.387 5560962.4 5210662.249 3471080.541 5536827.809 1837597.332 1885921.677 1862986.503 1948227.862 2482287.785 2915906.822 4071984.94 1506083.831 3702813.693 0 0 6465395.117 5732438.188 0 0 4106351.911 3924122.596 3033023.505 0 5707368.413 4516920.843 4311674.342 3459288.589 4022071.194 0 6057843.035 2950225.49 3211267.906 6948986.791 6339556.916 0 0 0 6406711.218 7313413.163 0 4752288.195 6066932.127 6255030.212 4316851.472 6821173.419 4740114.264 4113321.086 5365453.193 0 6014288.048 3806400.294 2917615.659 2552947.271 1564093.956 2571734.218 1997794.823 2276118.611 2885501.238 3238016.425 3855684.122 5046747.414 3782358.517 5228043.694 5066339.107 6076635.138 5094227.843 0 0 4724527.123 4071863.899 0 0 1631147.47 0 0 6372408.029 3500002.171 3589119.181 3246475.611 0 4018239.964 6211089.303 4026899.778 4794035.678 0 7294702.046 0 4480776.569 8201437.44 5595327.48 5468232.387 0 0 4956094.314 5245951.35 3896342.196 2765396.972 1773359.053 1364290.567 2399676.814 5947353.156 C08924;C17791;C17799 Astragaloside III;Cycloaraloside C;Astragaloside IV M+H;M+H;M+H Multiple NA;NA;NA 785.4728 55.4 3;3;3 785.5406_34.9 0 46395.19282 906890.4494 0 1156325.502 1832475.044 1706107.807 0 0 1800475.486 0 1054376.942 4936766.339 2269938.067 922427.436 5649567.101 0 0 0 3029950.818 1474547.06 3474475.858 292027.7845 0 0 0 3841798.615 0 0 0 3310199.195 0 320804.1522 0 3907432.379 0 2426489.906 0 0 1325296.584 1909344.555 0 9030669.798 0 958480.0617 1100716.754 0 0 41701.6869 0 0 1108503.014 1365239.099 626315.4358 2725716.927 0 0 2088157.253 1745146.945 2758649.669 0 804000.2683 0 0 1990612.66 2457151.122 0 0 5006142.91 0 2753384.893 1098857.996 263701.3075 1001447.961 982012.152 2036705.567 1130417.123 0 2732755.068 0 1732901.215 1826281.233 4236495.501 1547321.368 8660082.792 0 0 0 1594161.633 7725294.738 0 0 1367349.794 0 1106133.108 0 0 927730.3413 923469.5151 0 753693.4778 0 1223862.847 1147967.904 0 0 0 8232987.267 3232127.89 0 0 0 2391148.377 4120584.713 0 1763003.64 0 4320085.508 0 1210031.842 823041.0747 0 1784132.959 0 0 0 0 0 0 1922899.353 0 0 6851957.732 4594077.234 3300752.965 1033592.262 0 0 1389280.826 2420895.202 581099.2441 0 655968.4165 0 631476.6394 0 0 0 392647.2121 680357.7303 1739336.78 909171.6333 0 1039236.829 2614230.274 0 0 0 0 0 1699235.747 1370993.101 0 0 0 2152054.407 2631773.797 0 0 3171870.35 2049151.026 0 0 0 0 3943051.001 3074039.755 5952571.479 2818166.938 2856178.651 787706.7516 6188239.429 2370315.768 0 0 508756.0112 0 0 0 568562.9096 0 - - - - - 785.5406 34.9 4 785.5672_35.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3205429.437 0 0 0 0 0 0 0 1440818.631 0 0 0 5909035.229 0 4251564.576 0 0 0 0 0 0 0 0 0 3799146.092 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7865974.973 279711.5607 0 0 2935749.678 0 0 5572195.817 0 0 0 0 0 0 0 0 503704.8027 9203054.038 422435.6152 0 0 5412725.749 0 0 0 0 0 0 6711976.799 3956736.833 2617397.112 7192699.122 0 0 0 0 0 0 0 0 0 0 0 0 6531112.214 3590149.752 0 0 0 0 0 9035186.428 0 0 0 1409465.479 7555303.492 0 0 3063692.806 0 0 5332460.041 8161314.611 0 0 4207298.424 0 0 0 0 5305623.376 0 0 0 3019267.781 3277148.159 5953323.487 5475215.39 2589296.011 0 0 0 0 0 0 0 0 0 0 1759923.312 0 0 3380222.212 0 3512675.414 0 0 10724913.39 0 3986905.708 3465338.172 0 0 0 5956368.654 0 7297326.035 0 0 4468456.59 8550550.877 0 0 4595500.79 0 0 0 0 4462727.164 4820973.615 0 0 0 0 0 0 0 0 0 0 - - - - - 785.5672 35.5 4 785.5855_35.4 256937295.4 308229569.2 278945271.5 281513454.7 2898298.104 2486710.43 0 0 6082495.104 0 2132228.815 1984047.465 0 0 1115234.852 0 2535402.918 889728.4014 1328423.899 0 1110621.682 0 692318.6444 24027145.58 2408894.564 13953715.5 0 0 1834469.592 0 1539654.117 1147964.047 4163028.599 4969700.501 0 0 0 2334818.564 1766582.631 945422.1327 2095427.591 8945173.355 0 2468198.485 2040085.636 1439057.857 294730962.1 274336875.3 346251330.7 323097765.1 353003979.4 327840873.1 12374354.86 11882150.76 10368638.51 0 16776351.6 12565603.96 0 0 10453385.33 13382498.16 35362970.82 9736148.226 0 10580836.97 0 17863948.98 9822363.802 10376940.02 0 11040065.14 11046508.75 11406507.74 10040456.05 10202484.71 10138403.71 11378649.35 8233639.898 9876622.942 11203266.2 10147511.13 0 10354384.39 0 0 10390325.32 10777091.55 0 0 9402242.332 10588417 11895504.88 10832847.28 314340603.5 330309765.8 313733996.8 337755387.3 295009298.6 307190667.6 5371454.017 4546938.434 2986891.717 7941087.961 5906342.777 0 8207918.498 0 0 9456732.009 0 5086484.961 0 0 0 6625483.969 4172953.001 0 0 0 4500714.45 4582615.797 0 5223286.477 16837052.05 4166716.699 7862492.187 10841423.15 0 0 0 4147420.966 0 0 4797734.222 0 0 0 0 0 4332805.862 4562802.765 255385162.8 273535008.4 318867648.9 245075339.2 194265658.3 216469401.6 0 0 0 0 18845796.99 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4968809.957 0 0 0 0 0 0 0 0 0 0 0 0 226035703.3 231027342.6 288530540.8 342959260.8 C10576 Cannabisativine 2M+Na Unique NA 785.5855 35.4 4 785.6514_36.3 6218610.396 4082851.345 4456497.356 4334360.233 0 2391078.779 1934234.566 0 1332425.71 0 0 981918.4845 3262749.793 0 0 0 0 0 0 0 0 0 443640.223 0 1836588.525 0 0 0 0 0 0 0 0 2803670.543 0 0 0 0 0 0 0 0 0 0 0 1426203.518 4387329.631 4350267.413 3923833.069 4871595.079 6073059.347 5751920.982 2065425.428 1915729.428 0 0 0 0 0 449692.817 0 907923.1815 0 0 0 0 0 0 0 0 0 0 515553.3244 726164.125 0 0 0 0 0 0 1774319.461 0 0 0 0 0 0 0 0 0 0 0 581452.6183 1171787.187 5167038.546 5425395.677 4680315.42 2989080.489 2898663.253 4236399.095 1848350.917 1294113.961 1326617.997 1327468.571 0 0 0 0 0 1208801.273 0 0 0 0 0 862858.2346 0 0 0 1143607.676 1899564.002 1990648.355 0 0 0 0 0 0 0 13961135.56 0 998432.8142 0 0 0 0 0 993274.3733 0 0 3107787.622 1898932.998 2778512.447 2908106.267 3092790.169 0 2469282.835 2581148.809 517642.9284 799673.4242 0 0 0 0 0 0 0 0 4933558.207 0 0 0 0 0 0 0 0 509509.279 2117717.059 0 4670687.799 1883252.715 814805.2198 0 3533760.334 0 0 0 0 0 0 0 0 0 0 1142062.469 562130.1685 2703223.79 2665305.15 2701404.937 2774695.084 - - - - - 785.6514 36.3 4 785.7844_64.9 0 0 0 0 0 0 6647985.343 2327197.521 0 641154.657 0 0 0 0 0 2547718.655 0 0 2533155.428 0 0 9272814.296 0 0 0 0 0 7579059.162 0 0 0 0 685401.7768 0 0 0 0 0 0 0 437575.6835 10041844.38 0 2075772.058 0 0 0 0 0 0 0 0 4065586.538 3526977.545 8159711.295 3494904.988 10170309.28 11441367.74 0 7487146.114 0 9733858.064 0 0 1139396.449 0 8783051.21 0 0 0 2033583.396 0 268726.2163 813108.3574 0 0 3645938.678 3785211.474 1413107.559 0 0 980763.4476 0 0 0 10934990.98 0 0 0 3289541.596 2643358.089 0 0 0 0 0 0 0 0 0 1173573.347 767894.767 8040068.549 0 13896628.25 9499558.488 7247562.05 18233956.71 0 0 3443254.907 0 0 0 3953773.871 0 5011245.147 0 0 0 2170131.626 3226856.28 2332380.01 0 0 0 0 0 0 5973740.679 2773674.336 0 3116036.597 7551626.07 0 0 0 4470704.805 0 0 0 0 0 0 0 0 0 0 1221548.565 4757020.283 4186060.533 1188705.078 5547599.248 4896046.913 0 4445767.541 6986331.432 0 0 0 8583412.49 0 0 0 0 0 2291876.756 1340031.326 2928213.001 8848171.776 0 0 0 0 0 0 0 1565857.847 0 0 0 0 5686414.901 8703855.058 2540171.975 0 0 0 0 0 0 - - - - - 785.7844 64.9 4 786.0416_26.4 0 0 0 0 0 0 0 0 1493474.227 811348.5778 0 0 2558024.31 1706228.437 0 0 1091944.901 0 0 0 0 0 0 0 0 0 4398664.415 3017084.823 0 6308955.135 3640048.835 0 2595057.724 0 0 10844849.26 2137981.997 0 0 1819720.004 1930527.192 0 817332.4436 693647.8511 0 0 0 0 0 0 0 0 0 0 8194179.429 0 0 0 0 4812262.666 0 1712566.731 0 0 0 2432661.151 1539321.816 2535164.261 2007694.247 0 3700005.728 0 0 0 0 1300758.688 1482066.217 0 0 0 4433506.917 2210017.461 3509569.045 8310915.935 2841991.445 2201531.803 1783683.33 0 0 0 5067194.932 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2453047.293 3815065.972 6806255.53 5715886.215 0 896286.3847 1686848.287 3853145.824 3402993.444 0 1326290.503 3112457.763 11048857.72 0 0 0 2405570.168 2619974.795 0 0 0 2971202.153 2755969.972 1757218.836 1893977.981 888213.9434 2630898.374 0 0 0 2601866.654 2608748.656 765488.7528 1796704.342 0 0 0 0 0 0 0 0 0 0 1785526.04 0 947661.5186 0 0 0 8306101.658 8556581.188 2058323.442 0 2238537.496 8093387.859 0 0 1082262.626 1659247.946 3592151.136 0 0 2455570.231 2184140.195 2350631.018 1584030.239 5837436.12 2880807.289 4275777.581 1912850.86 3531243.009 0 1873353.617 865325.4364 2683116.491 0 2268670.507 0 0 0 0 0 0 0 - - - - - 786.0416 26.4 4 786.2765_51.3 2140538.755 9956088.466 6364938.944 7774106.611 991861.1489 271336.1131 0 1768235.122 0 1236344.388 911913.471 0 0 911857.147 0 1592728.461 0 0 1558752.914 918793.316 0 3018802.744 0 0 0 3916135.58 0 0 3480847.07 0 0 673857.1273 0 0 1488900.54 0 0 633123.1232 6566992.356 2537671.261 0 1442338.811 1328577.483 1160803.712 1004967.842 0 5107975.779 4344117.93 6511302.958 6797311.915 3962643.25 5382631.346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6893491.902 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4429800.122 3103704.446 3803784.091 5010076.091 3699736.094 4031776.646 0 0 0 0 0 0 0 0 0 8265603.163 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3648284.178 5198689.83 6085871.663 4803907.858 3752738.839 4238044.386 0 0 0 0 0 0 0 0 0 0 0 0 0 1072084.813 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5210973.173 0 0 3349413.515 2609640.492 4358790.341 2879948.66 C09122 Kansuinine B M+ACN+Na Unique NA 786.2765 51.3 4 786.4352_55.6 10085828.09 15181239.51 3397633.741 7551048.638 9322568.343 22373174.35 12848186.47 31092384.77 25657575.57 50577181.97 8959472.544 28449954.96 27368619.14 28503041.94 7070988.282 38009674.75 7558895.743 16433767.2 21989927.47 7651245.673 24544620.2 10547586.57 18227093.04 19592942.7 28179319.28 27325184.58 12093336.95 40651978.38 21213369.86 37753570.53 34360374.57 25764689.74 7604669.17 15361249.24 48141407.46 41752374.32 14077900.07 26466893.53 18033259.29 26360384.22 20644305.21 39485672.72 17492872.35 16470568.46 32581128.44 8795672.22 3012008.164 13001622.89 5944727.186 17570771.62 12750412.66 29916662.04 21441691.82 15983155.97 13115929.84 18721747.94 25497998.44 12191037.99 12676413.28 12801281.93 26784902.15 28954509.53 36260778.01 19224797.32 26072548.3 10602319.78 11454117.54 26905931.92 27800422.44 11983593.51 19382894.34 24110466.47 8344202.218 8770818.184 12727610.3 69941566.95 32638345.46 18461307.45 22697021.76 12707344.67 20899963.82 13412503.34 31183607.42 31188441.52 13706899.91 13945078.12 30994439.26 20266245.8 20514902.53 14592839.82 19794460.19 12812233.74 12162620.93 40438782.65 14997498.88 12991137.64 16717147.47 12204639.25 6362344.273 6229902.748 8823092.425 8678356.47 15034928.42 12971629.7 27916004.92 21352684.46 30760392.52 48802330.63 57094278.61 22266108.44 14203867.57 12431774.81 16477855.25 23815493.09 41310813.1 13402339.37 38932408.52 22248339.96 13823245.7 14232750.38 8714261.228 8825760.63 13869252.78 13857464.92 36860738.89 48293857.9 37716094.14 14304334.25 29546723.03 25143181.27 15443210.5 21000680.27 40565768.5 13584420.8 17013031.47 13372418.62 13689431.9 13581034.68 15693249.38 14381191.73 11605001.89 38062250.47 8706318.663 12247517.45 5270819.177 9059744.552 15051600.15 5960012.129 8310574.175 8707497.602 16307432.71 12075550.9 11039530.77 12222862.18 15045984.67 15522359.57 40231453.69 49131961.51 21066956.03 31621802.1 29402414.59 19291235.83 16204837.27 49989522.18 49541323.89 14846133.66 14037580.67 8575672.171 8638761.83 17215369.44 16185490.77 25935958.03 24338947.15 45215493.97 17713919.5 42675582.74 16185920 21389152.44 24290283.15 14898612.62 15626770.12 15085573.56 26253597.2 26157575.37 16899031.58 20099635.7 12321313.09 24101475 8894942.225 4137911.653 21577736.49 C08919;C16899;C17038 Yamogenin 3-O-neohesperidoside;Goniodomin A;Ophiopogonin B M+ACN+Na;M+NH4;M+ACN+Na Multiple NA;NA;NA 786.4352 55.6 4;4;4 786.5849_44 28532769.97 0 652820.4994 277424.5812 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 435001.9001 0 0 8279467.384 0 23217298.45 366085.471 274931.5537 480716.8141 0 0 0 0 0 0 0 2213998.398 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 657478.7002 19394381.12 0 0 732935.4754 0 861783.5729 0 1200660.498 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 601794.6746 690562.6481 651849.2047 833610.4331 596733.0017 450994.5387 523112.1807 0 0 0 1031885.755 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2349158.443 0 0 0 0 0 0 0 0 0 0 0 0 11513278.83 0 15957737.99 0 - - - - - 786.5849 44 4 786.5986_35 504754295 618242812.2 610256464.8 624601075.5 8026560.844 7518218.759 916367.0426 0 27016261.05 0 3598567.47 8062004.803 0 0 1284339.093 0 5474475.392 1445235.12 3197819.904 0 0 0 1458378.818 121294847.5 8536650.415 4686119.955 3404990.771 2688464.504 1839248.279 0 9446972.887 0 15508196.4 26861922.3 3737715.037 0 805190.4391 0 6759159.74 15768262.35 4117329.311 1375161.029 0 8228994.529 10339376.24 4331249.772 656389760.9 624488794.3 669436157.1 634387618.2 766760220.5 687986472.6 28424414.47 25644554.19 16045910.88 13399680.89 49735392.29 16341087.8 0 0 15940294.51 32041974.04 95423656.24 21982436.68 10099331.66 19157899.44 12033969.27 44491035.52 16607942.58 17588302.78 19126834.53 24408574.44 25029112.07 26198519.07 22051909.11 0 24045079.34 22283731.38 13649313.41 19713361.21 22564894.33 19880691.42 11336673.66 18351352.49 22815825.39 0 14081300.29 21506860.94 20153588.15 15639902.71 21273583.21 18952977.21 26045202.15 22874985.68 684263469.3 748768910.2 590447933.1 715494846.4 667157875.6 705480031.5 21353603.64 19773547.91 14618916.88 43130203.72 27391773.59 8874460.421 22222850.44 0 7073922.83 37305558.45 11170413.83 17515245.59 0 5416793.306 18734541 37378464.1 17148961.24 7664061.582 18709726.43 11974285.89 22487131.76 22073197.94 11190017.7 22620440.77 73653610.75 22867062.02 9024052.139 33766582.1 42414032.99 32362276.84 9512293.522 28264707.03 24393411.18 14708841.38 17120402.32 10969709.58 9449759.406 23193533.44 0 19558937.53 19767424.85 20774225.69 631022513.8 660017301.7 714744292 606351556.4 499738484.1 584461087.3 7271497.204 6712532.282 0 0 197940276.8 0 1571696.446 0 0 0 57758595.16 2327336.09 0 0 0 0 0 2489648.072 0 6179622.309 5774755.274 0 10736150.86 6615700.754 25616363.62 0 91936039.43 0 0 10847683.54 15560107.46 1342002.258 3577536.123 0 0 0 618849.1401 7104669.31 2928239.936 564414711.1 612230319.7 607532414.5 756856389.3 - - - - - 786.5986 35 4 786.6313_57.5 0 0 0 0 1085045.969 2398093.892 353798.3944 2485826.37 0 0 1676054.081 6012708.408 0 3414913.777 2664202.658 4328964.018 5190377.756 1278473.868 5042142.085 4281455.245 4347547.101 5006941.628 41262.73416 0 0 0 0 4208818.513 0 5430353.72 3202920.45 3475710.35 11994738.23 0 5162164.653 5284282.93 6126811.057 0 5916300.036 4041233.728 0 0 9722153.336 5787727.722 10350819.04 5041155.057 0 0 0 0 0 0 429338.2986 0 523917.1524 1130701.795 4077742.765 3601989.409 3545874.585 5892112.649 2662879.284 4349326.69 6169752.419 4647042.359 4558623.737 0 6451176.046 5552352.963 5519608.838 4699349.968 5966493.915 0 582164.1089 1821658.673 5235613.618 8396510.316 0 5997847.857 4256631.403 12804595.6 6827512.159 3201079.847 4040384.019 5450855.203 2723194.357 0 4484630.315 13698047.11 4399156.135 0 2734331.391 3586909.919 0 0 0 0 0 0 0 0 1633342.534 1548673.814 2519637.689 0 0 2280801.323 3884571.05 5332795.232 5889358.247 0 0 3687442.339 5525287.684 4323308.983 0 4062054.159 3603294.163 5914736.178 0 4379648.136 2137833.454 1992542.039 4497981.313 4283912.311 0 4919216.108 5807751.127 0 5837092.966 17171373.25 3367586.367 3933339.023 13702834.98 3619670.339 5415133.028 8044634.697 3489912.845 0 0 0 2503893.866 0 0 0 0 0 0 0 973710.8269 1111471.708 2085235.464 794060.136 2168752.87 1910558.055 3922256.399 3737192.342 2960375.327 0 3511025.115 5993780.687 0 9022319.654 0 0 4960983.473 17216568.08 0 2066394.736 1886132.145 0 0 0 0 4225024.534 7035509.434 7858475.135 2737645.055 6711791.384 0 5938016.96 5381741.698 0 3033326.335 5060991.918 7660426.515 10015159 2754260.728 0 0 0 0 C13876 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphonocholine M+ACN+H Unique NA 786.6313 57.5 4 786.6536_37.7 0 5237781.381 0 0 482118.3487 272966.856 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8464525.744 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2858683.417 6678312.162 5926045.336 1311167.053 1246605.548 0 0 0 0 0 0 0 0 3384616.452 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3771410.897 0 0 0 0 0 0 0 0 0 4650851.797 4617535.806 0 4207588.983 4379566.691 4087059.225 1657814.589 1691686.855 1711433.238 0 0 0 0 0 0 6647562.602 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4356366.526 0 335092.0112 745545.2827 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1730346.942 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6194386.072 0 5993018.969 6712127.9 - - - - - 786.6536 37.7 4 786.8235_10.8 17002.44274 19563.14508 18381.80667 21908.18402 21204.67234 19423.84576 44907.60438 19848.7588 0 0 85105.58041 0 0 0 37988.53693 26718.82095 0 21305.08811 0 0 73263.03355 50819.20703 55218.76064 32168.03003 31583.17331 28184.87115 0 0 0 0 0 0 39792.71368 0 1915190.203 0 0 66917.5987 60909.38847 0 35523.84088 41172.97955 0 0 22958.34056 28905.72009 27077.49165 27726.48619 36089.05539 0 0 0 0 0 17330.94617 0 0 0 0 0 0 94386.53626 75671.19897 0 0 359353.525 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4162.979402 0 0 1492272.643 0 0 0 0 0 0 11552.47023 0 0 0 0 0 8603.922889 7284.879759 3611.098807 17366.31962 0 35035.22447 0 38709.00542 10947.85236 0 0 0 0 0 198258.7584 0 0 46753.60024 0 0 0 0 0 16914.91186 0 0 0 0 0 0 0 0 0 30616.72668 0 0 0 0 0 0 429904.6878 0 32913.81995 115356.1348 0 0 5563.172436 8675.978587 0 0 0 14137.96537 24168.89971 18422.90761 25844.45513 0 40500.61159 0 0 36157.08953 34642.62864 0 0 0 0 0 86188.57127 0 0 0 0 0 0 0 0 0 0 0 0 568868.2757 0 0 0 0 0 0 0 123575.4245 0 0 0 29099.943 0 0 - - - - - 786.8235 10.8 4 786.8237_64.7 4853446.127 18176761.77 10575547.54 10463145.92 2443858.314 2091496.173 1864018.095 1642866.623 2888084.523 0 2915636.31 0 2583569.287 3352592.663 1932594.646 2797472.616 5200435.436 2560375.817 3194274.456 0 1324143.898 3194058.792 2734066.688 2101072.8 2866570.546 2928911.606 3084636.375 0 2790975.637 3551747.277 4829661.211 0 2215703.004 2584640.55 3506565.341 0 0 3112612.565 1872498.949 3567502.649 2846413.964 2940683.244 0 4074899.94 3118045.874 2798942.706 8989659.746 9053749.035 14116193.81 16376788.53 10324742.93 11473808.82 3258977.653 2243578.145 2664047.948 4809042.903 1619511.374 4711106.386 3695116.356 0 1876871.594 2407591.377 3511294.311 2004229.017 4444122.1 3631484.061 0 2551075.97 4331294.53 0 4490002.277 3399292.292 2867683.596 3766244.186 2619411.808 2195771.313 4473764.038 0 4097764.048 1554354.701 4019668.763 2876860.073 2722595.421 3646165.872 5111641.757 0 1167337.596 951212.3982 0 1169582.536 3503905.239 2874992.36 1968809.141 2694665.554 8767106.438 9819490.355 13272531.01 13454771.81 8327705.784 8228311.8 1274325.193 880557.4638 1163686.783 2458090.744 0 3117404.832 4169100.417 10039522.07 0 0 2344835.987 4739455.81 3766432.371 0 4669245.721 3634939.306 0 5050267.838 3348477.321 3424395.449 912034.7886 927102.9563 592230.0154 2872922.645 3354564.2 4939019.905 3820913.118 1799956.089 3231172.8 2710766.635 3004525.226 0 4393543.106 0 9036833.177 2734354.337 541342.3274 6436035.576 6657381.135 2340433.208 2551347.362 1067470.706 8122212.093 8507283.781 12852901.42 12453382.32 9937397.52 8496123.163 703487.7359 1331384.104 949491.5497 1414770.442 2627698.652 1218404.369 2779921.189 1625106.876 2061701.317 2060139.806 1599373.386 488123.731 9797825.076 2611909.321 2859033.416 6259578.724 0 6440114.388 3965648.444 1593104.641 1413975.364 4357499.031 2346381.306 0 973683.7078 0 4575612.751 2814307.399 0 0 3289590.447 0 0 2656408.868 2629930.205 0 4782403.49 2005013.085 2396277.587 8102965.462 7429541.151 12362152.03 3969988.317 - - - - - 786.8237 64.7 4 786.8477_74.3 0 0 0 0 0 0 0 0 0 2257441.794 0 1943755.721 0 524924.7755 0 0 0 0 0 573290.8081 1870899.231 0 0 0 0 0 0 832058.0091 0 0 0 0 0 0 855144.0213 0 0 0 0 0 0 0 1358546.986 0 0 0 0 0 0 0 0 0 0 0 0 2025083.363 1913801.462 0 0 1785955.669 4241664.588 0 0 540838.2635 0 0 0 0 1084452.714 3211682.606 0 0 0 0 0 155261.3005 0 742310.7527 867402.6198 0 0 1383488.22 0 0 0 0 299968.3031 0 2236570.306 689401.283 0 0 0 0 0 0 0 0 0 0 0 212837.9052 999598.8628 0 0 0 0 0 0 0 0 1927273.444 0 0 0 0 0 5743122.996 0 0 991831.3394 197117.1164 0 0 0 0 0 0 0 0 0 0 0 0 1596452.575 0 503412.4107 0 1913270.321 0 0 0 0 0 0 0 0 0 498391.5825 0 336667.0492 0 0 0 0 0 0 0 0 779995.6745 0 538745.2286 0 0 0 0 0 229899.0179 0 0 0 0 0 2068954.381 0 4582767.499 0 0 0 0 0 4581583.406 0 0 0 0 0 0 0 0 0 - - - - - 786.8477 74.3 4 787.0127_192.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332696.8465 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 636145.3164 539838.1055 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386055.3326 384222.794 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363927.9464 0 0 441360.4168 0 578155.3563 0 0 0 418521.8109 0 0 0 350509.0414 195622.2777 331592.2333 346933.9868 0 0 0 0 0 0 0 0 0 0 0 0 0 267745.9212 0 0 0 0 481052.7105 654064.0911 458616.2335 0 0 0 0 0 0 463964.9133 261772.6288 230965.7744 0 242910.7803 336404.6795 474559.9601 314451.9774 0 677998.312 307663.6571 331773.1359 222942.7547 0 222623.9749 248461.5592 251424.5219 227320.0955 0 0 0 0 - - - - - 787.0127 192.3 4 787.0276_193.6 0 0 343194.631 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128318.8499 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323732.3306 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 703799.6748 0 0 0 0 0 0 0 0 0 255237.8535 0 0 0 0 0 0 0 0 0 0 0 0 0 597118.4995 70672.00044 144420.0779 158774.5787 0 312031.4114 333122.8191 0 858061.8259 0 0 542462.7555 464446.853 0 0 492750.1838 148633.9676 130503.2238 0 124460.1562 264557.926 307690.3884 237557.9038 569649.6251 0 296681.8039 238215.1442 85031.50946 457461.4583 494721.5198 245702.9079 238296.0472 254421.938 0 0 0 0 C19699 Dichloroarcyriaflavin A;Rebeccamycin aglycon 2M+H Unique NA 787.0276 193.6 4 787.4544_55.6 2255786.13 3516777.021 2215846.336 1791774.819 3060169.742 2671950.173 1979113.081 2806063.181 2158608.586 2639206.691 3010792.533 2578204.132 1984891.105 3204629.147 2438251.132 2130778.332 2669663.603 2393923.185 3048915.832 1544980.439 1972497.21 3584175.08 1047400.267 2729600.612 2164058.255 2884740.451 2231116.043 2023902.852 3527428.121 0 2829904.223 2461602.666 3154778.93 2465671.263 2450074.851 4707505.773 1715643.172 2791013.111 2138752.724 2065897.479 2855537.559 3113566.049 3011263.707 2604138.14 2198158.058 2237441.509 1358213.453 1376027.683 2442897.055 3878147.411 3034821.201 0 1809719.108 0 1993445.524 2542990.37 2425195.545 2652634.716 2646467.662 3440853.271 0 2964352.33 3636476.495 3099132.628 3163613.493 1881912.618 1242562.652 1810803.549 2500900.983 2965301.683 1737106.809 3035959.569 0 806166.4282 2619582.51 3028208.837 1631074.772 2253070.132 2929995.877 2398908.767 3063318.507 3323439.327 2805076.815 1339423.844 1521469.938 2893944.33 2225964.817 2642501.17 2416754.601 2227644.071 2491065.377 1620268.456 2293618.912 0 0 0 0 0 0 0 1559510.408 1394828.398 2053137.756 2291311.604 3024083.79 2675393.165 2625957.402 3007822.185 2493509.93 2067127.08 0 1972322.917 3277824.257 2714168.542 2236608.239 2239492.555 2732630.637 2315551.983 2511203.136 3122015.847 1005313.633 1306932.929 1776713.09 2029998.677 2417141.016 2707554.705 3295176.907 2704127.431 3005528.789 2023719.061 2277533.732 2118876.6 2265774.911 2102934.888 2201692.694 2122999.314 2385907.332 4329488.906 2346314.651 2658768.984 1729581.582 2294810.971 3564073.454 4650212.646 0 0 0 2827491.917 0 1483628.472 2217253.097 2530243.487 0 0 3066294.996 2436031.465 0 0 1868799.806 2576646.221 2929615.06 2785686.588 2267026.326 2197048.742 2590716.182 2940387.709 2493674.332 1307756.799 0 2937913.384 2721393.737 3605580.414 2024595.194 2115235.786 2757567.012 2301564.667 2274274.545 2368589.086 0 1314428.39 2542177.908 2832456.181 3122079.597 2899231.085 2881008.965 1481143.896 1687698.267 5550600.955 0 0 2286605.633 C09252;C12152;C17770 Voacamine;Methyl-12-methoxy-13-(17-methoxy-17-oxovobasan-3alpha-yl)ibogamine-18-carboxylate;Niddamycin;Sarcostin M+2ACN+H;M+NH4;2M+Na Multiple InChIKey=VCMIRXRRQJNZJT-XRMSBCOFSA-N;NA;NA 787.4544 55.6 4;4;4 787.5439_36.6 0 0 0 0 0 2920657.194 277107.5799 202132.9952 0 122298.3798 0 0 0 486361.6952 315665.0336 0 0 0 0 0 0 773565.1837 0 0 1267487.316 751953.3116 0 0 0 6230892.597 798993.7615 0 0 0 0 0 1174357.839 880429.1644 655140.6085 0 0 0 117973.8887 0 1414838.487 340291.5439 0 1081659.58 0 0 0 2378674.08 1160759.33 0 0 656064.5221 0 250807.7688 0 0 0 0 0 0 122358.9374 2306816.848 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1261202.687 266090.2107 0 0 0 0 0 0 337927.095 0 0 0 3091600.305 0 0 0 0 669733.6613 0 2115398.006 127104.5859 0 0 134928.9283 0 3525533.052 1337739.713 0 236505.5339 0 280528.8381 269375.4352 734318.9124 0 628751.5577 2498549.409 82525.20651 185509.9914 503922.2934 0 1052811.737 0 0 0 233922.3806 0 0 0 246374.6538 0 476451.1261 2100742.827 0 1175410.866 329784.3843 0 277638.7639 1496638.359 0 0 0 0 0 0 0 809315.2114 594279.3772 2018272.9 405332.6831 443820.4997 0 61563.60692 199923.89 217981.2857 7021147.792 0 0 0 0 0 0 0 0 553488.576 641512.8378 1533307.648 0 455185.0605 288309.2784 0 0 1034146.013 0 1342802.499 656016.3718 1008262.71 1581882.375 0 0 516851.3721 0 0 0 0 0 0 0 0 0 - - - - - 787.5439 36.6 4 787.601_34.8 204012295.8 240996968.3 231429476.4 252369233 4563402.12 4447390.362 1763451.104 541933.6582 12240698.79 847623.673 2995700.536 8126558.13 2799766.98 646523.4915 2210618.663 1406808.401 5011265.731 1758235.575 2677282.353 1164929.007 1972918.084 1867598.576 1969451.716 54302183.87 4106093.595 4276878.688 2967537.514 2115517.369 2516982.223 0 2713065.549 1939335.857 7433759.998 12377251.45 5547126.319 0 2200396.838 2440824.942 2337595.536 5251749.964 2850766.906 1905706.671 923755.6686 4595363.559 3294685.665 3953065.474 257040922.3 240424144.3 258767629.2 227599804.6 300592119.5 280039946.4 10914777.3 9788395.174 6749339.689 4846544.581 19369782.13 6275005.875 0 7829522.194 6872416.859 10735381.71 40274013.48 6947724.842 4651240.569 7548215.252 5471788.782 19189533.13 6179195.726 6505610.387 6220097.115 7800368.536 9866093.881 11025651.72 7831549.866 6630447.229 9929114.702 8859838.524 5039368.993 7639638.918 10144738.33 7010006.518 4053287.237 8009168.284 5977989.538 0 5892934.387 8304576.965 5948837.596 5594681.681 6820805.767 7418173.171 9625381.552 9379877.479 260472070.5 272228709.7 218424500.4 270255987.9 264932862.3 276997372.6 8745393.445 8558436.864 5704131.426 17441312.93 10712621.86 2996649.806 9982007.971 3737537.353 2790321.479 20842762.18 5026211.807 8368382.189 4148216.163 2557592.29 7905316.727 15803823.66 6424205.427 4028944.095 5411354.12 5307979.237 9913020.944 10364175.55 4007448.054 11004109.39 31275225.6 7791555.965 4414317.62 15465822.53 20733173.2 12247645.98 4655773.208 10065060.39 5808311.375 3769837.128 8731451.82 4307149.413 4896038.506 9244790.383 5708295.647 5670494.913 9798840.338 9499007.653 242102224.1 245107425.2 281644335.5 222347730.4 172846758.4 204829833.4 862695.9718 813684.0164 0 0 69572494.89 0 0 0 0 0 22841948.52 421178.6995 0 0 0 0 0 0 0 1122857.629 663159.6262 0 1291699.658 1154316.669 7535418.363 0 35408224.19 0 0 2900458.84 5381618.925 0 1201141.601 0 0 0 0 0 1095403.231 201482331 226311166.8 226914833.7 279223120.3 - - - - - 787.601 34.8 4 787.9258_66.4 0 0 0 0 0 0 0 0 2214772.935 1903708.393 0 0 1770030.235 2387718.148 6190599.728 10757735.09 0 3685287.321 0 0 1495724.022 0 2172699.902 0 978979.6809 0 0 0 0 0 0 5322442.342 0 2943805.615 3473639.508 0 3574751.521 0 0 4390380.822 3148239.361 3372332.364 0 3334151.869 0 1555722.993 0 0 0 0 0 0 0 1863630.556 4281022.829 2298298.51 0 1661937.775 0 8212692.157 4404747.745 3784473.507 1533824.993 0 0 0 0 2049317.453 0 0 0 0 1010436.361 1317472.861 0 947621.1834 0 1357274.93 0 6138036.181 0 0 2483254.924 4392204.614 0 0 5018701.621 0 0 2858307.634 0 3554975.445 986147.9434 1220467.579 0 0 0 0 0 0 0 914201.125 7256231.58 5003954.648 937925.9481 0 11325859.71 6596327.083 0 2731951.062 0 0 4648409.611 8807400.897 0 0 0 0 2692693.212 0 27839.5907 0 0 0 0 4754684.019 0 3722883.918 0 0 0 0 0 0 5759591.144 4793002.75 0 0 0 2604246.913 4204959.143 1138675.467 0 0 0 0 0 0 1362677.145 2298010.804 954498.9327 0 1496695.063 1626742.428 5993582.419 17091986.43 0 0 0 4149485.973 773606.6615 3496642.059 0 0 922318.1754 2581930.811 0 1945695.533 0 2920769.093 3602484.48 0 1325898.95 0 4885891.245 4269953.719 5903496.633 2645311.64 0 1420631.291 2218284.438 11772229.18 0 1574035.692 1417517.161 1864924.303 902079.526 0 0 0 0 - - - - - 787.9258 66.4 4 788.2554_101.9 0 0 0 0 147154.2296 324090.056 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1049878.779 1684842.145 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278747.9845 0 0 0 0 0 0 0 416812.0426 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243714.8232 310135.5901 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1242150.608 642743.0434 385709.8421 0 0 0 0 0 271171.6427 241302.2308 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252077.3072 267189.871 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250875.9369 404634.7399 349194.3618 0 0 0 0 0 0 97178.34925 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171844.4216 0 134874.6305 156722.4239 0 0 0 0 C04330 510-Methenyltetrahydromethanopterin;510-Methenyl-5678-tetrahydromethanopterin;N5N10-Methenyltetrahydromethanopterin M+H Unique NA 788.2554 101.9 3 788.2732_51.3 431589.0195 3800242.129 2444766.167 1333914.678 0 0 0 0 0 0 662411.4587 0 0 0 0 0 0 0 0 0 0 1257317.097 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1637972.821 0 0 0 2537230.691 5476562.268 3302555.708 5167137.069 1492601.402 2533579.186 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2817804.53 2277233.036 2805610.89 913119.7563 3395821.003 1313877.962 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 538328.3583 2229285.981 2866583.493 3213859.241 881846.9189 1732722.142 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5309013.603 0 0 0 954481.4992 1725331.103 1316055.6 604829.3367 - - - - - 788.2732 51.3 4 788.4322_55.7 20532831.43 8626896.745 14125027.45 18462950.32 36647451.41 25193510.09 23774101.17 28118874.88 19437145.69 37756585.77 26547951.07 16788440.44 15022410.79 26059595.8 5575138.623 27756108.62 14521993.07 10790414.6 16031847.03 22065487.07 21378489.31 24827997.96 15996187.84 22138782.3 24748441.68 34114195.73 14084120.91 12416661.27 17290945.58 26637932.35 26299905.34 20645385.59 24604459.46 23981527.38 33157142.97 30165221.3 31050275.46 19896046.06 13233072.9 15519570.36 5257639.589 16217180.74 27389836.58 25462225.53 13540847.74 37548088.8 13031258.7 6477900.77 8902620.217 9470062.706 17189639.59 12807021.26 20505224.92 8475932.48 31611523.73 18176753.82 27363998.54 27193542.19 21039027.86 27556607.22 31054784.96 22235912.59 13725757.31 34545001.63 37945895.07 16275236.25 19386440.06 11704299.04 8589542.96 20299625.96 17657471.03 21424731.26 7730884.976 0 20021318.19 21991258.42 22116808.3 26219541.1 9837691.596 15362275.76 19093959.26 27499908.54 30790041.71 31538992.61 10438438.51 20739508.06 29035140.01 20659472.21 30150419.17 22986708.81 24982437.58 37656131.65 19913145.55 9413160.102 11538070.37 7994181.372 7535731.793 4210810.823 0 10007773.57 5553330.938 16220896.96 10886825.82 34899142.93 24345104.23 18571753.75 33041258.38 29812777.98 31322553.24 16963506.81 16959652.21 9078157.177 40953353.64 34547677.88 26401804.92 18120403.54 9685065.295 27496077.84 35864338.01 22423258.84 11987148.34 6798700.918 10215726.88 18772969.49 10072117.93 10426593.13 31368313.55 37178255.21 24536118.59 34474554.16 27220938.39 26394445.3 27646144.61 21950739.14 20104010.49 16650349.86 16336040.39 24132098.66 29218232.98 28401752.81 13970823.82 16265573.94 12697448.94 4989814.491 11154864.94 7968307.893 6955402.954 10289928.81 11499898.73 12426769.52 26515176.94 6839329.103 15587970.05 20443347.07 9983127.29 25816428.15 34887852.91 34304513.24 31800071.83 30666020.4 19884300.65 41622385.89 18881998.78 10104773.38 19779340.96 25456926.94 24786403.06 10923075.79 11113325.46 29765979.55 11015319.05 27038466.14 24988044.91 9954139.398 21803164.99 34991898.07 35741053.75 32420278.01 33494658.36 31688882.83 13486356.65 23502364.97 26131007.25 10408317.75 20993695.09 23178587.54 15946409.35 10787011.71 4990768.871 11500184.59 21682367.94 C15732 Chivosazole E M+H-2H2O Unique NA 788.4322 55.7 4 788.4757_55.7 0 8879550.518 0 0 0 0 25546661.38 0 0 0 0 11023767.05 11136327.95 0 9409273.368 28765175.49 11992827.79 8527324.484 29863654.77 21731014.72 0 0 0 0 0 0 9361820.006 11054024.72 21440721.46 27795463.65 21612588.8 0 0 0 0 0 0 10616375.64 10616183.91 9506760.595 15992942.12 11649571.13 0 25351105.24 11570670.4 0 0 6605074.66 3354113.49 4994313.848 0 4748295.93 0 7144535.984 28841797.79 9244436.813 0 31569460.36 26126824.06 0 0 12708657.36 21244758.42 0 0 10867673.88 11654862.33 21573272.56 19294806.58 12725634.89 13497687.09 0 7010307.988 0 9827959.111 16765762.89 15669136.96 0 20122890.58 15146168.4 8508608.119 0 0 0 11212106.79 16280243.16 32057453.38 10092707.53 28290729 14544510.19 0 0 22196433.67 13626474.42 4655272.644 4898248.988 4623710.703 5724681.269 0 11779424.49 5686598.911 0 11620446.25 0 0 17585423.95 0 27257271.96 34959787.73 10837000.91 8255127.078 10587606.2 43313972.98 0 0 10372894.29 10884968.64 24921960.22 0 0 0 10385474.96 11571858.1 11349284.78 11640511.57 12992196.07 0 0 29027702.26 0 0 25329786.01 0 0 13813611.38 10841982.87 10425203.32 0 0 26366144.96 11993005.38 16660767.09 8429218.44 4791668.41 0 0 0 0 9677818.451 3249838.23 0 13849051.83 16637644 0 11339729.36 24774520.51 0 0 0 0 13306183.88 0 13425354.21 9510441.182 10566720.15 0 0 0 8610752.698 0 12207776.86 0 0 21042195.17 15071556.96 0 0 35800024.63 0 0 12097405.18 0 0 13913659.35 25240943.84 0 11185854.03 18798826.94 3862748.433 16448196.66 27765532.46 - - - - - 788.4757 55.7 4 788.5034_56.7 0 10861652.43 0 0 0 0 0 0 0 0 0 0 18411781.44 0 7271325.01 0 0 15465649.68 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3156904.243 2173611.959 0 0 17245496.54 12898685.52 0 12102973.35 14249900.72 0 6079886.133 0 38247634.93 3287386.518 0 0 0 9572596.213 4883142.61 0 0 0 0 0 3180518.601 26118291.11 0 0 10277879.55 0 7530299.985 7628980.183 0 0 0 22303167.7 13307053.23 0 21176155.86 7067343.176 0 0 0 0 3139874.726 0 3679331.102 1988065.779 5544773.163 1698483.664 0 0 7329144.468 0 0 0 0 0 0 36837383.91 0 0 7329015.694 2185784.554 0 0 0 15153708.23 3575814.928 0 0 0 0 4142902.498 6328604.165 0 11473695.34 0 0 0 0 0 0 0 0 0 0 0 2684922.522 0 0 0 0 0 0 2015336.817 0 8017556.588 0 0 9527861.928 6416952.491 0 11900170.1 0 0 6604607.913 0 0 43815324.7 0 0 0 0 0 1396408.973 0 0 0 9985900.759 0 0 4036511.356 30308871.68 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5200455.984 0 0 - - - - - 788.5034 56.7 4 788.6137_39.1 74019820.18 82350127.59 88624433.36 85918253.71 10621749.98 8205043.671 28883333.9 5056515.739 16049355.22 0 10194207.3 17839369.28 9293061.388 6596377.732 13015469.38 9103753.301 9474072.918 6407342.916 14793024.07 8545408.905 8641815.233 6227644.023 7173739.057 41400187.52 9601931.007 14257442.78 8925330.59 16457771.19 10368772.55 0 11774015.65 11106394.01 17108150.38 18777525.99 15208694.08 6450125.456 11294059.72 10002735.65 7421288.323 15335530.07 11048682.38 11160367.54 7192947.852 11052615.08 10264356.64 14364991.86 93923979.06 87603016.7 85959954.41 86166874.15 99984616.23 97794281.06 15825822.46 18812662.68 8578955.168 6667883.29 14422165.85 16178965.82 0 17712224.07 14075368.63 18331905.32 43854967.87 10686583.52 3544147.478 9085989.202 14390395.04 23171694.55 15609627.51 13153577.45 8765347.249 15206207.11 11946737.49 13227009.67 16287173.24 0 10681132.71 15220805.02 5600743.834 8808614.172 13759383.85 12852872.83 6610617.076 12573603.99 7073056.583 21348031.26 16019795.88 14398848.08 7113043.712 10218529.18 7629180.088 15089800.56 13063377.02 11938038.05 93507258.19 93853104.2 83960470.21 91045703.49 87914454.9 91346815.6 10373494.8 9659366.628 2043333.842 20028505.49 20640414.63 2316657.673 12373865.57 2414122.018 3297635.959 32328206.48 6875115.081 12452868.7 9693850.357 0 5865584.672 11450125.28 10784833.24 5997064.42 7760607.671 6794112.78 11191428.06 11405738.83 10369163.07 15682314.71 24859968.32 10501868.28 4275999.194 37099315.2 29397283.19 21376305.58 5888491.036 12187271.27 26080226.24 7895040.992 15937660.65 68297366.13 7414849.898 17723201.82 9287323.795 5490174.782 10836910.97 13807178.81 83641053.15 85468584.69 88385458.59 75260394.47 68090243.31 74359545.67 12467643.43 14048846.34 4519572.056 3593865.595 51249680.47 6788033.623 6364590.772 6649821.451 0 0 22799916.81 16449820.22 5200390.505 7165107.45 4512762.619 0 0 7643763.565 0 10478750.24 10611876.61 6462072.442 9210267.655 8907656.216 14168218.07 9994838.789 33556570.67 17245385.31 10132467.92 7588395.925 0 10540895.96 12229710.27 9021951.795 9466880.848 8052835.647 13131945.52 9826163.164 11815500.87 78062971.1 79366186.61 77885724.5 103101718.5 - - - - - 788.6137 39.1 4 788.6921_69.6 0 0 0 0 219416.8522 522534.111 0 861669.9466 0 1329706.397 0 0 0 2401663.751 571920.3203 2810741.741 0 829412.1631 692918.6828 0 601439.1074 1851348.1 0 0 107466.9429 527475.1207 0 0 184282.8645 9836923.95 668627.7422 0 0 904246.5976 0 670676.1133 0 789146.8329 316751.4552 0 1700452.387 0 593292.8241 1185458.765 395036.9144 0 0 0 0 0 0 0 0 0 0 1112508.855 504341.4594 834289.9795 2459415.926 0 972811.7062 6320257.038 0 834864.5152 575145.6389 730113.9382 0 0 0 971119.1142 718548.5865 591637.3473 0 664325.6305 816088.0283 631776.9294 1669120.213 0 855279.5068 4291533.703 965820.3243 1078271.218 2226782.555 1065022.478 2349161.809 564574.5352 743021.7643 2268238.136 823306.7282 916969.7876 767303.052 642707.1021 0 0 0 0 0 0 0 0 0 1075941.603 169104.9937 1741589.673 1970144.586 260692.3653 1765266.67 1313687.264 1265400.006 0 268967.6754 2020633.816 315680.7213 0 0 159835.8193 174544.5112 974854.4145 0 914350.611 764242.8866 838865.4089 0 4154330.255 1057627.479 1035101.91 724153.9389 857882.1529 0 0 667264.1224 860788.8851 0 1865058.769 1582089.432 0 3447123.829 810883.5672 1822968.547 1669588.699 0 0 0 0 0 0 0 0 810816.5665 0 993757.1616 426624.0545 0 375830.175 0 710104.2963 760588.8921 792677.5804 0 0 0 957532.415 0 0 0 992237.4997 2070196.529 0 784045.2563 566246.517 964536.3244 854160.5926 833433.693 371298.6652 0 846663.5555 697974.6208 924323.688 0 1230566.348 0 731896.5704 1303877.232 1094323.277 441244.8305 0 586261.4886 0 0 0 0 - - - - - 788.6921 69.6 4 788.824_11.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102592.1098 0 1055294.588 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 83492.76412 69188.62043 115965.0442 0 236433.7303 107320.7191 179790.8829 0 0 0 73516.40469 118008.5379 200901.6752 0 0 3849308.132 0 87587.87181 196973.0328 77205.18725 83898.77693 0 158082.0025 0 179822.1147 0 203788.4263 0 431480.099 0 0 0 0 92038.08455 76093.96141 0 0 301476.9828 231139.9479 0 102545.0715 0 506741.7571 0 0 1471712.095 141080.9968 0 842679.1683 109868.9218 0 92317.54826 0 98037.78294 0 0 0 122807.0173 99222.01097 99319.76819 0 0 0 90513.71201 0 0 167575.0297 103296.9055 0 101254.0672 518988.6168 115377.4689 132869.9006 0 116844.546 0 0 0 117083.548 0 0 0 113045.9115 5476702.286 0 0 115661.8754 96765.14214 104046.9765 512014.6698 0 109859.2179 0 0 0 0 0 0 0 0 0 0 0 0 46638.72883 42484.41573 57510.57381 0 0 605985.5965 0 0 33676.43653 0 0 0 0 69851.36467 80891.98126 29279.72521 0 99885.95981 0 0 0 0 0 85102.83285 283790.8947 0 21691.96473 46361.52147 124773.2319 0 0 0 48375.38866 0 0 0 1222813.331 749164.4658 - - - - - 788.824 11.1 4 788.8242_66.1 0 1961097.124 0 3905377.891 0 0 0 1561941.848 0 2556096.516 1518913.409 1838183.7 0 1080965.494 0 3190941.485 0 0 4524962.623 2586067.067 2924928.982 6649592.873 0 0 0 0 0 1863571.209 0 0 0 4461225.158 0 0 0 3416289.277 0 0 0 5895581.426 0 0 1529492.951 1563154.542 0 0 0 0 1261552.913 1295323.882 2855182.763 1879725.511 0 0 573572.0439 952194.39 2832364.291 0 0 2482036.448 1757607.926 4984642.384 0 3907458.283 1117500.47 0 2462835.35 4934967.189 967753.9838 1365855.332 0 5764719.625 0 1245790.253 1344607.76 2986770.391 0 1404593.948 4090795.129 0 3351902.541 1726862.561 559660.7693 1700735.185 0 2622301.43 3155312.783 4588942.028 491367.6314 934715.6113 554468.6746 6939732.081 0 0 394209.5035 2365240.459 0 2368661.044 0 0 1453217.414 0 1840438.934 0 0 0 5750592.965 0 3532127.968 0 0 1441574.759 302691.8397 2411820.498 0 1494706.755 0 0 0 3390377.955 1409228.983 0 0 0 0 0 0 0 0 3511304.589 0 5348573.512 5268429.867 0 3971694.396 997668.7051 1620329.061 0 3457237.039 0 0 0 0 0 0 0 0 0 1054752.055 0 0 0 0 1597004.59 0 0 0 0 1808540.413 1944840.762 0 6276553.282 0 0 0 0 0 0 0 0 0 0 0 2846271.477 0 0 0 0 0 2692244.798 2524228.749 5294651.541 0 0 0 0 0 0 0 740624.4995 0 - - - - - 788.8242 66.1 4 789.2588_102.3 274115.7946 0 0 0 542144.4116 561221.8687 0 159554.0732 231502.5543 304440.2512 391117.122 0 0 272015.9084 0 417264.5157 407664.8916 0 378970.7361 0 478213.3644 521490.3996 381425.4817 350445.1367 678840.2258 593472.2723 0 280997.7457 321265.415 0 214147.4984 303698.5706 233784.9589 169058.2326 352429.1195 3497730.746 245301.2779 347636.3727 210822.8047 306039.1792 293386.7044 467043.4096 482817.3687 371461.9984 739116.1958 557707.7596 0 0 0 0 976309.8554 1105615.18 759128.4127 724384.344 0 0 0 0 0 0 0 0 514659.7308 0 69636.47095 0 0 291835.1895 0 0 114027.107 0 413776.938 419985.5442 81627.62772 441354.2031 0 0 0 0 0 110436.4332 423216.8941 185997.147 0 0 164649.4488 42986.17638 344067.6452 831126.2575 244661.9309 171118.5649 2115769.185 1880430.756 620261.646 1218469.453 0 0 95633.43977 0 423627.6278 495540.0799 0 0 0 624846.6639 219537.2682 331279.8235 933789.1631 635448.6205 250009.5705 372467.591 941488.0898 318843.3397 232720.7527 398413.5003 205868.6771 976959.8434 597658.5013 493844.4263 408714.2469 465167.9695 441130.7803 336691.4568 0 382292.743 327257.5608 585131.9716 1082311.04 0 649994.2081 60547.23492 0 410813.8389 1040946.986 134923.9016 0 738703.3961 847646.2841 1160123.403 1384824.768 1050326.981 0 0 0 0 0 0 125626.5858 172682.5675 439665.9692 0 215178.9584 165326.2145 1028381.564 472700.4382 44700.99086 320984.0841 83322.70077 29169.70644 872243.2868 754198.8989 624653.2833 501740.2671 0 330852.7247 443683.4588 62376.11692 0 443823.4111 916286.5797 464054.2386 395421.6019 312041.9852 604128.8415 1060919.631 538252.9806 250795.9768 989526.7909 461363.7259 806066.9568 400915.7316 584256.749 1001976.267 392907.0293 295528.7493 396404.1246 0 0 0 0 C08994;C09172;C09324;C09462;C09619;C10609;C11029;C13799 Aloesin;Podolactone B;()-Adlumine;(-)-alpha-Hydrastine;Rhoeadine;Phyllospadine;Fluazifop butyl;()-Hydrastine;()-beta-Hydrastine 2M+H;2M+H;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na Multiple NA;NA;NA;NA;NA;NA;NA;NA 789.2588 102.3 4;4;4;4;4;4;4;4 789.4644_56.1 0 0 0 6030511.45 2592144.438 1472393.478 2647124.031 3295141.368 3053838.33 2599887.962 2191232.994 3957197.729 2978519.51 2728196.306 3054780.268 3315837.141 3688214.523 2060693.972 3573241.185 2956448.635 3395896.907 4496789.262 1867962.116 3004861.539 2655382.379 3862462.299 2980837.896 1993498.074 2352804.584 0 3263805.349 2956248.183 2517697.996 3369718.869 3971827.858 0 2499111.253 1086606.151 2852061.104 2394675.331 2957916.655 2163866.695 3164851.693 3569443.857 2943335.084 2437075.688 3151761.834 4176766.611 3978651.454 5570908.212 4640833.756 2125073.643 1820260.214 1802530.403 2248491.051 2177459.416 2401357.024 3402718.552 3138875.141 2282515.643 3161975.475 4287168.043 4306968.48 3287053.401 4112230.531 2692294.046 2688706.298 3526299.087 5219767.276 2304316.242 2992062.854 3882337.371 1730177.19 1606511.04 2323953.552 4041879.24 2784534.369 1133530.418 2590221.326 3115997.83 1320373.419 4879640.794 2177390.36 2720291.376 2464208.677 3288862.249 4345640.973 2927374.519 3045877.666 3003514.898 2491986.155 2953923.785 2493346.843 1727353.287 2883076.77 1336425.095 5687904.104 4720561.83 2773673.85 4570928.358 2092751.887 1478869.66 3237656.474 2476416.587 3807212.353 2007967.061 2751775.547 3895741.275 3175437.641 2217318.054 2783083.538 2842915.542 5303447.234 3900223.766 1757849.573 3261585.56 2984109.522 2622512.253 2962629.941 3672587.392 1918366.687 1009744.573 3011422.404 3463631.028 3128240.23 2405385.205 3266655.27 3850561.419 6819962.218 4277821.789 2852485.696 3302636.453 3466575.473 2605272.969 1980183.018 3004731.973 2263006.235 2304383.415 2898952.428 2893727.448 2376113.35 1707571.03 1928409.105 1582521.105 1799961.525 3844704.561 2724691.434 3043338.905 1678066.759 2628289.292 2265334.183 2741403.451 2552916.585 3422995.377 2443649.082 2910813.176 0 0 2510145.912 4108767.221 3186906.544 4091716.616 3086307.171 1195972.814 7228926.213 1964419.322 2880163.102 2756192.806 2127631.914 4192641.926 2048187.823 3212532.725 2127313.967 2629944.613 4097429.338 3379322.301 2922514.951 2442077.326 4885941.453 2839811.489 3634063.293 1267232.022 2838104.564 2839951.652 3173344.697 2282945.108 1389611.086 3989289.464 4033145.817 2055977.021 1811747.584 C18515 Chromafenozide 2M+H Unique NA 789.4644 56.1 4 789.6149_35.2 22180074.09 21984040.22 25312711.23 25594580.09 3920445.555 3904566.566 14582283.53 1266777.506 5811323.65 1791107.704 2144824.81 7137935.843 4115210.988 1597326.055 3231823.06 2645062.156 3925029.507 2740119.26 3077243.793 1870275.256 1990084.035 2107843.935 2893550.175 14336082.49 3905016.9 4207829.897 4267795.999 5084686.597 2451770.314 0 4082612.666 3431135.751 5932082.021 8490990.409 0 0 2746981.011 3608648.678 3110457.294 6266431.443 3624062.322 2657422.148 1589230.89 3616139.785 3590439.63 4027166.858 26901640.02 22573082.26 22614030.38 23484802.2 30337181 29183862.56 6216912.925 4425094.868 3157505.121 1593262.41 5304363.49 2180725.12 6303725.325 5747598.346 4870923.169 5373494.473 16281869.55 3640619.659 910759.84 3804297.237 3582715.943 7607843.251 4816411.907 5689469.306 3444231.247 6014388.522 5105483.547 5835007.594 5983950.195 2946555.913 5988094.222 4288837.837 2404870.582 4863552.345 5848903.908 4329669.585 3436067.158 5949162.159 2257975.906 2669093.255 3695765.756 5409865.703 2858311.337 2413195.325 2770462.189 5158712.17 5917355.214 4946007.068 28659876.62 24501846.19 19354943.15 20981646.46 25339869.07 25355927.34 4107609.956 4291758.702 2984707.57 9730008.339 7382100.615 914925.2925 3530186.209 1207694.503 271215.5868 15474192.94 4026387.021 2995148.513 2287720.783 206576.4678 2869132.952 3992439.858 4920166.132 1794497.654 3204421.185 7582795.452 4081694.172 4910780.751 1761195.183 8796201.943 9760299.51 3174311.544 1324245.869 17066672.16 8367752.773 5283045.002 1836451.171 5255265.738 4301053.692 2609034.595 4973456.66 25385284.72 2813379.074 4974649.302 3027498.887 1347584.381 4075463.148 4696022.969 22738030.14 22054402.59 22130204.28 16655047.43 17019205.02 17821446.12 3711755.201 3703895.159 1434731.963 1020860.029 22594059.57 2972860.859 1766112.845 2435817.82 0 0 9828019.059 4756236.136 3098580.264 2315197.401 0 0 12412468.68 2813403.592 0 4160045.544 4381279.469 2528937.471 4180179.974 3630027.205 6116906.009 2293982.824 14126638.57 2796485.734 2649987.493 3050304.07 0 4446230.762 2969089.212 4207910.205 2961133.704 1557506.879 4194113.792 4140820.442 4345738.636 20634197.33 20657264.66 19836926.68 29582066.2 - - - - - 789.6149 35.2 4 789.7989_65.6 1344137.442 1357364.795 5837567.193 0 1328180.329 645917.7436 722031.0145 894227.7284 2393486.764 6997878.924 3419060.567 3375642.097 3589290.337 4959789.491 3218314.867 3698453.025 2115159.96 1589512.965 2199599.178 3077945.078 2252209.364 4680796.804 1331241.525 1743697.119 2231895.112 1503228.721 3503339.335 5281979.089 3826327.27 4044369.976 2829906.926 3884625.458 1586726.31 3192069.679 3675431.29 2065489.655 3915330.737 2001061.85 2303277.663 3946544.159 3006438.202 1234106.577 5718868.258 2948298.657 2883729.97 841700.9289 762317.2446 0 3767282.221 2813782.395 0 0 749199.544 667226.985 2968558.377 2701366.397 2628385.308 1639951.888 6159203.153 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3955982.428 1314628.423 1286968.684 1768696.344 1614179.066 2212956.847 1650069.482 1518876.742 1953923.757 2073195.955 4263367.608 2364810.092 1792776.009 1894824.74 8673257.212 0 3322563.834 1525718.273 2699190.958 1743959.053 1212904.315 1312049.317 4134948.413 3600147.099 5716886.867 1504542.757 2606921.431 3347177.646 3706554.776 3313545.344 1691902.849 1925823.599 2172551.319 4018516.249 1822959.259 3541179.662 3096882.842 2625470.768 1495609.474 1377951.732 1707748.483 3954158.727 4687574.947 2327899.152 - - - - - 789.7989 65.6 4 790.4278_55.6 0 0 5908495.064 0 0 0 0 0 0 0 0 7524527.137 0 7010132.026 0 7410514.119 0 0 0 0 6596950.211 7473763.749 5353345.902 6656083.606 6730045.964 0 0 0 0 25557562.55 0 0 0 8069703.071 0 0 0 0 0 0 0 7478728.095 0 0 0 7505063.782 5375702.412 12707329.77 0 0 1661918.783 16892532.08 0 0 10145480.57 8468334.35 0 0 0 0 6953878.705 0 0 0 0 0 0 9570559.869 0 9306590.496 0 11888126.35 0 0 0 0 0 0 9364576.379 0 0 0 0 9438979.288 7903524.712 0 0 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24099479.78 19399859.24 22662265.21 15827884.16 15829123.61 14690293.9 24727668.44 28615909.29 19511068.86 15083591.77 17159301.03 18177533.2 9492811.577 25165729.01 20752844.8 22346069.93 11919507.15 8653266.176 13566536.94 8426577.353 10916762.99 5954456.665 13997596.08 15376946.78 12427858.52 13537885.34 14416711.11 14259312.88 21629887.71 19912919.34 14085576.01 17518301.48 26034227.55 17477862.46 26601513.18 13965999.05 21681365.72 18484395.68 20250172.65 18646010.61 11735659.46 17251181.69 12592420.77 9812849.646 8988960.974 19628089.89 29760357.35 20224881.93 21813355.71 12419275.19 16359086.51 23818377.43 19442439.09 13780200.68 13101443.59 17838585.35 26969737.45 19431571.98 17316305.28 25539989 20492611.58 16945533.51 18697139.44 10131604.47 9755222.025 10676615.59 5417278.186 6564212.5 12220748.05 10543000.33 4850053.892 8849646.904 7156761.103 15434424.34 21436386.37 11810671.11 11771355.05 13594705.5 20210414.6 20639018.04 16665956.83 17806399.36 23202021.61 14905582.37 27942957.85 18387232.97 14380389.15 15919206.4 22774718.71 19604212.28 28110665.24 14482730.5 13859319.4 11748490.68 16253241.46 15835444.58 14330884.67 11958762.49 25340296.09 30643085.26 18009064.41 13544988.12 19472882.97 20924783.8 18791926.99 30055496.09 12005718.93 16648509.37 19455039.98 16699241.93 22277980.82 14194996.01 14813595.64 11151906.81 7731669.835 9104334.213 6761742.567 7261483.679 13792928.06 6791766.101 7209708.634 11361691.35 11038160.44 20466527.64 13167565.5 22431196.36 13663627.37 25619084.47 0 20779043.29 20026561.23 14566562.42 27305246.35 13338783.19 15335776.62 15963319.64 13083504.02 17120665.22 11267764.84 6539071.522 17760383.28 34687309.68 24224860.13 16820374.3 14839657.7 21686593.95 28898907.45 23088521.09 19022954.77 29999860.9 24155881.09 14513848.06 14227921.48 20692254.41 26910242.36 14122756.66 15349155.63 11089152.97 9010109.57 17658800.53 3875389.274 10259294.33 C08943 Flaccidin B M+ACN+H Unique NA 790.4736 55.6 4 790.5006_55.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1827512.558 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2209225.409 0 0 0 0 0 0 0 0 1281836.306 3405053.922 16139256.22 8515167.524 0 8047335.481 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8624904.05 11225156.49 0 0 0 0 0 0 0 0 0 0 0 0 0 2906010.789 0 0 1026732.409 0 796010.1806 0 0 3462501.511 978313.2422 0 0 3631235.576 0 5757057.902 0 0 0 4444254.277 0 0 0 0 13041093.52 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4274913.663 0 0 0 0 3908445.675 2350058.932 0 1982906.695 0 0 0 0 0 0 0 0 0 0 0 13809981.07 0 0 10950251.61 15042209.3 2902988.834 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1136597.506 0 2653566.139 0 2186145.125 0 - - - - - 790.5006 55.5 4 790.5881_26.2 0 0 0 0 0 0 5766754.538 12193178.3 9218024.543 10522008.76 7786134.842 12556231.56 14784260.93 9582958.71 8253278.918 8853734.753 7801658.875 8752620.545 12099183.16 8767145.534 7195149.272 8198104.904 3387854.265 7544256.055 0 0 8545147.731 14284719.23 6109207.737 0 10759413.67 8016742.355 0 8405703.086 10148145.55 0 8149589.02 7585418.894 6910409.142 10635908.39 9948045.656 6718969.366 7368149.468 6106664.007 0 0 0 0 41271927.65 0 0 0 0 0 13072505.64 6082147.823 0 9900791.491 7914840.48 9924463.476 9280414.529 8732591.784 0 8340309.188 5854732.03 13233070.46 8616543.662 6684380.935 10840204.84 5106241.998 17852233.88 8597183.538 0 0 7860785.64 13832835.01 11602089.08 9511901.4 7848563.228 7927501.385 8556468.175 7059271.335 14196283.96 9363993.594 14151414.55 14743462.73 5778687.865 7021337.34 7181316.449 6811957.362 5318845.721 9245822.553 0 0 0 47748061.64 0 0 0 0 0 0 7360150.408 10516429.17 14021932.18 3079878.156 10831629.88 21756885.63 25734027.83 3768039.529 7166973.559 3419556.067 8522313.465 8500951.364 13567536.22 8271811.314 7037556.747 13045302.08 8550767.217 9089421.689 0 0 6773239.606 10960303.94 7283269.089 8693916.685 8469107.039 7996463.204 9720388.924 7640594.012 6500122.829 9984286.074 27657412.73 20207075.19 5010012.884 8231128.812 5400352.541 7851176.125 9603279.691 11273973.58 0 0 0 0 0 0 0 0 0 0 10719416.8 5965931.517 6259032.117 5766948.643 10015241.17 4351051.878 0 0 11555694.72 6196810.389 8548240.09 9103371.399 169529.5535 8326100.387 17267618.69 11651526.04 12028762.72 0 0 9798807.506 8168493.352 14891527.1 7345525.562 9728962.151 7154936.977 12977498.74 9239616.795 18897716.29 9029076.778 10094380.85 9794990.462 12088648.75 7281686.49 7800095.574 4980380.865 0 0 0 0 8571250.632 0 - - - - - 790.5881 26.2 4 790.6229_43.5 11207320.65 0 0 0 0 3682539.435 3450726.528 0 0 5348122.01 3830595.704 4800857.871 0 8599787.994 0 0 0 0 13504913.11 0 1960425.762 1469248.184 0 0 0 0 0 2895714.734 4722510.501 0 0 0 3643430.56 0 1016766.26 0 0 0 0 0 0 0 4926943.019 3594015.835 0 0 0 0 0 3824175.317 3751487.315 0 0 1505559.494 0 0 1380681.707 1545843.554 0 5192492.504 0 0 0 0 0 0 0 0 0 0 0 0 2402566.845 0 0 0 0 0 0 0 0 0 0 0 0 2616873.758 0 0 0 0 1254186.368 0 1066865.514 0 0 0 0 4332769.117 0 0 1186611.829 1698528.554 3071300.115 2579045.768 0 0 0 0 0 0 0 0 1415745.758 2236018.606 0 0 0 0 0 0 1656024.11 1752337.06 0 0 2595738.314 0 0 1005238.548 0 0 0 0 0 0 5178689.054 0 0 0 5447223.679 0 0 1375826.545 0 13365224.85 3731840.041 2745244.022 15987053.53 0 1226442.98 1160324.287 0 0 5160680.523 0 0 0 0 0 2552630.498 0 0 0 0 0 0 0 0 841479.5805 1442382.652 0 0 0 0 1766159.202 0 1857352.078 0 0 0 0 4479749.003 0 0 0 0 0 851665.2792 0 7479569.988 0 16268806.84 - - - - - 790.6229 43.5 4 790.6538_57.5 0 0 0 0 1462019.246 4604720.302 0 1166584.979 0 1004099.598 1429838.799 0 0 0 0 0 0 416972.9024 0 0 637971.85 1738432.21 506462.3057 0 6966275.958 6408623.204 0 0 0 0 726206.9881 0 909446.9646 1866770.301 0 0 0 0 1727037.42 0 966829.5435 0 0 1279553.216 7123052.659 3157820.18 0 0 0 0 0 0 3495231.685 1399970.065 0 510340.8295 893172.2204 1580013.935 777299.5818 0 0 0 0 0 0 0 0 0 0 0 1616623.97 0 0 3146898.578 0 0 1991990.439 731718.6034 0 0 1179849.051 1006804.583 0 2443967.421 1531354.499 0 0 1526801.382 0 2851791.963 1105126.445 0 4902600.019 10354519.02 0 0 0 0 0 0 4387372.041 3119263.343 0 1456162.979 0 1148884.238 2322884.52 0 0 0 2106867.617 0 2074452.273 2131204.462 0 0 1263466.498 3255159.178 1596140.169 0 1118096.354 3500924.2 3089451.698 1613972.494 4105426.18 1721006.331 0 1376889.326 0 4017514.994 1678511.847 3198125.405 2992235.213 0 0 0 0 1270808.976 0 2345983.042 7104173.93 1361664.246 0 0 0 0 0 0 0 0 2062648.697 0 545183.6542 0 2744909.549 770910.78 0 0 0 0 1590767.171 0 0 0 0 1553761.787 0 628509.1074 798266.5124 5072808.775 0 0 0 0 0 8421097.343 2446691.778 0 5920850.729 2887305.855 0 1487292.781 1159606.947 2740916.59 1497752.092 5392571.428 1494794.57 0 0 0 0 C11363 Sulfobromophthalein M+H Unique NA 790.6538 57.5 3 790.6889_69.9 0 0 0 0 1131082.897 585130.0365 826432.1991 1091856.382 1289997.372 1304527.091 2673949.799 1559059.636 1027248.769 0 2218882.086 3184767.915 5785783.275 1008579.071 2066974.554 858809.8141 718707.9051 3670378.667 1100628.429 0 0 0 1006677.292 1088850.471 4078717.735 5435684.068 2399197.271 3230902.997 669586.836 2854650.233 3171692.789 4584672.344 0 4124546.022 1737670.519 4631150.557 1982554.71 2970930.93 2726796.178 1045766.307 0 4287254.969 0 0 0 0 0 0 0 347533.0886 2515678.905 5060000.948 1109969.189 2507158.007 1552504.684 0 2709373.816 2842841.204 0 3534227.706 2383199.701 1186420.443 2085149.22 3014597.596 1269998.297 1346941.558 2825001.355 5114247.665 3628216.517 0 1349853.573 5152851.053 5206157.119 974220.2222 1266304.073 1949249.316 1868277.433 2141744.23 3340628.278 1500032.529 1748025.026 1765397.051 2077006.918 1794734.025 2665229.926 1680542.48 1261314.786 1452146.882 0 0 0 0 0 0 0 0 1116322.594 3225922.83 2617414.009 2045141.066 4023534.679 1934581.549 1934228.581 5971479.428 2712676.051 0 3769663.085 1606661.432 2341112.097 1303941.58 2254945.874 1590741.999 1528055.813 1815546.86 1428429.562 1641225.632 706983.1717 995225.6426 4290673.852 1527634.176 1648340.544 2138964.118 1645286.297 1353703.094 1198897.464 2032806.862 1493791.657 1169741.505 1186050.647 1289963.253 0 6541269.565 4338090.118 1805424.502 2492666.877 1783159.515 6320046.434 1031041.634 0 0 0 0 0 0 884755.2639 927982.9732 1446259.55 1335014.783 1028376.86 1129332.824 1440346.26 1690240.748 2418899.787 1895792.857 1610168.049 1783013.232 4553561.646 4807905.326 4476774.96 2265867.7 1424595.907 1464519.185 3668608.58 806907.8911 853142.5805 5131768.459 3031257.198 1199788.585 1295163.543 1944810.206 0 7177221.237 2222943.825 1709263.434 0 1333725.4 2744992.623 1506122.308 3415668.085 1381822.126 3356296.278 4147680.615 846203.6202 0 1310683.011 0 0 - - - - - 790.6889 69.9 4 790.7946_65.5 2640522.266 0 1166371.645 457382.2204 1271546.364 752828.8948 1319295.192 0 0 1627063.443 0 0 0 1370363.491 0 1182394.862 0 0 0 0 0 0 2585310.696 0 951210.0121 3975449.367 0 0 7252027.793 0 0 0 0 0 0 0 0 0 0 0 4474821.133 1251321.922 0 0 822644.6252 3754152.529 450578.5951 519459.6441 1085846.868 3430485.941 5648645.569 5216219.066 1188392.566 734608.0083 1048910.245 1687592.173 2538732.581 0 0 0 0 0 2482988.517 854667.1201 1093405.198 0 0 0 0 838553.2934 0 2185994.749 497490.7784 428277.5339 1326580.886 0 1648215.125 763669.9771 1061743.104 1955960.494 1098839.997 1667087.615 0 0 0 0 1373449.378 1433403.737 2240750.667 1514624.938 992455.8391 4002058.143 5025809.8 1429717.919 2454476.543 4686227.874 2116031.889 3424762.493 1705542.075 1916680.4 469716.6903 425421.4542 2252566.935 1117077.517 1918603.931 1212083.262 0 0 0 610843.4252 1123058.67 1475911.892 2110671.238 1232205.57 0 1492734.539 0 0 0 0 381231.7472 438414.0432 1006542.483 909578.6979 0 1299744.977 989496.2743 4535973.454 0 1338068.814 937954.0363 3142807.105 0 1361597.564 0 3900375.376 0 1000546.077 0 1950700.297 4444348.143 3301858.042 2815040.813 4861685.929 2236614.528 2934981.163 1369595.64 3450583.807 437488.5049 558972.0888 1048163.597 1694677.443 3571703.308 0 783150.2731 0 0 7936241.234 1069610.396 0 0 1235500.144 3691993.264 0 2616891.649 864520.411 0 3112924.143 582656.0751 3371834.198 0 1590331.145 1598396.421 1146731.418 970441.9845 5088068.853 2124239.435 782836.882 0 0 0 0 1418218.256 0 1206423.643 792145.0911 1514917.595 1104017.165 1639400.736 2861751.182 474328.1386 C06650 23-Dihydroxy 111-Trichloro-22-bis(4-chlorophenyl)ethane;23-Dihydroxy DDT 2M+Na Unique NA 790.7946 65.5 4 790.8218_64.8 0 0 0 0 0 0 3054989.662 5836403.988 6514897.332 1745305.441 6425552.123 5946015.219 4077597.449 6052273.052 5499647.194 4888602.434 4846868.506 5040974.426 8009402.143 4455855.57 6443299.562 6513383.241 0 5112227.75 0 0 0 6498829.984 6421565.545 6103764.297 6560882.535 6769640.124 4879229.438 5652525.957 7543238.245 5774965.105 6611346.098 4993147.089 4444308.437 4993130.404 4706307.638 0 6916395.501 6801183.775 0 0 0 0 0 0 0 0 0 0 5144288.573 4060851.648 3017438.649 6156758.189 6379387.033 5073668.901 6845538.412 8985860.603 5499760.488 4385089.599 4732449.298 4784113.979 7176295.071 6445172.796 8395651.636 3085475.292 0 5056563.355 0 0 2790934.853 6201773.34 6049210.721 4382289.754 4803364.85 5804811.961 5172532.367 6256661.307 6342530.558 6733027.433 3399104.398 8477673.24 5862301.297 5363240.532 4857170.373 4539057.847 4562556.575 5663548.978 2489465.714 0 0 0 0 0 0 0 0 0 8129495.85 3408289.124 5432464.955 3186186.089 5888885.917 6537763.314 5781784.418 0 0 5957028.402 7244176.944 5612691.278 5758778.022 4908317.35 6901538.167 8102619.916 5471098.483 6566416.296 1273204.114 0 4108419.125 3741221.991 5623675.482 4718580.732 5813525.776 3358438.532 7824819.554 4697446.923 5674717.573 5169607.075 6349600.518 4553938.792 7080276.006 6671029.864 5264592.785 3826915.367 8455546.911 0 2193443.923 0 0 0 0 0 0 0 3049067.499 2327521.397 5782286.54 2889422.82 6015458.12 5475491.557 3391654.144 5394848.414 0 0 4198591.942 6673286.012 8016784.661 6652509.178 0 0 0 2568271.432 7640749.472 0 2773734.217 0 0 0 0 4995078.65 7066719.742 7296572.855 6842243.16 3370617.716 6086555.015 7453809.605 6070445.545 7371365.68 5608273.705 6370472.549 5071680.093 0 3759253.396 0 0 0 0 - - - - - 790.8218 64.8 4 790.871_68.5 0 0 0 0 1044544.376 2623797.651 0 0 0 0 0 0 0 0 5892935.91 0 0 0 0 0 0 0 496808.5763 0 2323890.906 476236.4829 0 0 0 7275214.93 0 0 2561795.53 1129099.225 0 0 7739390.574 0 0 0 0 1392902.274 0 0 1171983.22 1547543.337 0 0 0 0 0 0 1432986.221 1707454.155 0 0 0 0 0 0 7753771.112 0 1119742.02 0 0 0 0 0 0 0 4485334.966 1898672.279 728228.6683 1657381.467 0 5329756.381 0 0 0 0 0 0 0 0 0 0 0 0 943829.5535 0 842882.5096 575178.1742 1456184.296 1934532.851 0 0 0 0 0 0 830296.0729 599713.9654 0 0 0 411718.7156 4233829.814 0 0 0 4289635.161 0 0 0 0 0 0 10238777.73 0 0 883249.0307 1013002.027 0 1933903.012 0 0 0 0 0 0 0 0 0 586706.9671 8869453.538 4969980.423 0 2814066.901 0 1509899.864 1020211.415 1278126.135 0 0 0 0 0 0 951408.9307 830569.0363 0 1169805.998 5122350.282 0 1032349.176 5448490.25 1401824.697 0 0 0 4969918.463 0 0 0 0 1488099.303 1845046.579 904453.6426 938921.5929 2436817.116 5919869.633 1678224.529 2329041.687 0 7860049.145 1682190.984 1408633.664 1128900.689 0 0 0 0 6043505.218 0 0 2264076.185 2240702.286 0 0 0 0 - - - - - 790.871 68.5 4 791.2568_101.9 0 0 0 0 22368.76142 74114.34933 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191327.8447 131362.4169 0 0 0 0 0 0 0 216052.5097 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183727.6844 193831.2684 0 178113.1257 0 0 0 0 0 0 0 0 1532489.118 0 0 0 0 0 0 0 503695.8621 307799.422 160050.37 0 0 0 0 0 279980.478 316803.7011 6853651.224 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312083.0447 269906.7643 0 0 0 0 0 0 0 0 0 0 0 0 0 307225.3243 0 0 0 278990.6258 362329.3401 385189.4521 0 0 0 0 0 0 252072.2675 284978.4156 0 0 0 0 0 0 0 0 0 0 0 309659.4303 0 0 0 0 0 0 0 0 0 0 0 0 0 452373.4492 0 0 0 0 0 0 0 465928.232 0 0 466344.9471 0 0 0 0 - - - - - 791.2568 101.9 4 791.462_56.5 2384855.175 5826068.051 7805727.573 4186809.072 2642359.283 4695319.045 2812500.191 3263134.382 3759194.566 4685808.444 5109737.161 5239531.944 3816303.453 3585062.077 3680105.961 6577316.887 4334892.537 3508913.765 5984918.141 4246578.553 4102111.021 4711969.568 1821076.31 4352318.791 4422273.27 4700065.648 3111894.154 5042845.981 4127946.336 3922138.811 5155814.359 5587026.299 3537756.744 4343906.417 5835113.959 0 3199957.431 4574759.582 3986739.108 3946711.476 5070359.491 5963431.831 5838779.869 3306123.016 3266292.25 5960700.001 4954631.948 6113700.429 7932797.429 5772877.914 4730017.659 7749083.483 2494805.583 2424820.909 4981675.766 3881151.191 3892982.857 5162914.354 4365080.193 3750352.237 5180735.63 4217940.001 6182161.831 4321026.995 4808074.927 3968339.396 4321914.977 4570809.471 5495071.524 2929320.825 5223740.964 4898199.368 2288548.983 2632883.887 3425437.015 5121036.002 5891488.859 3212386.876 4811711.519 3943106.838 4846105.429 5306550.709 2846358.597 3541563.01 4774641.54 5721190.873 4640479.314 2790491.201 5132094.563 3898672.02 4594211.403 3707409.375 4523122.353 4072056.259 4498041.045 4671823.961 7846789.776 4037979.593 5817616.847 3340506.562 2471713.272 2110569.44 5420477.599 3864190.39 3289282.005 4860556.4 4685561.295 7132481.706 6296744.379 4259861.852 5164377.387 4390614.744 5268398.865 4059742.967 4461379.216 4907586.224 3882169.934 4150462.489 3854445.122 4366394.068 2545827.746 2463534.724 5097690.55 3733489.875 4557531.822 4217186.36 3843730.265 3173344.707 7772022.063 4738355.041 6189990.134 4241170.724 7194683.181 4206248.24 5697544.775 3038121.088 3653526.476 4996666.015 5354732.487 4690330.586 2181365.302 3695919.979 6906733.612 5461130.498 3378684.17 6168308.701 5383825.511 3797897.683 3250289.958 2181334.027 4862790.375 2552106.003 4399689.486 3386798.385 4320931.264 4945102.388 6310029.123 4785448.469 3771316.091 3600085.592 5417901.773 7260852.223 4308279.444 4437321.54 6111270.321 3218850.117 4957563.833 3577443.878 2088393.978 3986808.457 6559924.656 4065661.033 3482912.141 4130818.556 6489304.916 7029902.412 4586667.162 3360769.249 5362352.891 4409821.411 5092179.504 3455343.83 4891889.861 4542114.565 2919242.502 2681161.769 2584280.508 5661849.814 5816871.367 3845264.574 5485212.776 C08969;C16784;C17794;C17798 Pittoside A;HMT-toxin;Isoastragaloside II;Astragaloside II M+Na;M+Na;M+H-2H2O;M+H-2H2O Multiple NA;NA;NA;NA 791.462 56.5 4;4;4;4 791.5592_26.8 0 4812315.621 0 1425606.572 0 0 1376443.455 1406011.256 0 0 0 3957818.912 2684878.773 0 4589060.986 0 0 2104213.988 0 2672608.109 1447630.776 4122171.995 0 5573747.367 0 0 1334529.316 0 721811.0109 0 6522161.492 0 0 2840693.434 4320652.747 0 2166509.344 4761613.007 0 1464440.221 0 0 2612020.648 2602327.826 0 0 0 0 8552490.214 5300118.921 0 0 0 0 3482100.325 1595841.838 0 1760108.091 2178713.416 3952780.136 0 1798922.437 3077581.978 0 2378914.683 3115048.053 1839769.639 1665962.511 0 510311.8748 9013364.085 2551034.898 0 0 1486712.698 0 2221309.468 1637725.861 4823349.86 2451088.101 6910962.253 2490354.389 3625489.399 2569686.611 4018489.155 5612871.745 1732836.003 644962.4903 1648743.918 3777488.777 2947493.58 4200829.291 0 0 999268.5017 0 5237360.489 4724948.291 0 0 0 0 0 2110457.138 2001905.949 784239.8402 4919240.155 4539741.172 6636285.229 5028076.297 3473524.828 3316528.205 3743704.13 1633570.729 5819634.045 2426160.834 2674158.388 4789697.087 2808579.573 1624849.418 0 0 1883383.984 4203927.594 6577477.897 1588448.459 1225345.806 0 3821262.226 5788144.577 0 1348126.29 3737591.401 3377414.921 0 2132761.559 1351663.444 5017891.715 3627948.443 4812485.965 0 0 0 0 257615.2579 1894482.357 0 2094294.066 0 0 2731050.37 2452978.056 3669467.99 1487151.899 2102337.936 2498531.816 0 0 2972180.261 3132257.568 2165512.962 0 0 1631542.437 4894400.252 3769182.353 3122862.275 0 0 5374832.526 2611457.565 8138039.798 1765175.546 2573063.345 1746177.996 2496436.376 1419283.459 10104644.23 4081761.512 3007716.246 2195432.19 3432189.635 2723169.03 0 1987534.557 0 0 0 3187927.098 6742774.014 0 - - - - - 791.5592 26.8 4 791.5859_26.6 0 0 0 0 0 0 217878.9378 332504.3586 0 2005316.599 0 0 808613.4067 0 0 2329191.477 784914.0125 2405160.983 2851991.33 484855.6159 608516.5127 1722742.208 0 4422759.004 0 0 774220.7276 0 869404.4141 0 0 3985789.204 0 1662969.094 2002709.662 0 464931.5931 0 343196.9465 1577647.465 1464718.069 1810880.439 1836497.488 1870574.565 0 0 0 0 0 0 0 0 0 0 1130250.188 816157.6322 0 762072.5489 881739.0166 761429.8073 0 720352.326 1133816.927 2198285.108 1517596.593 2520657.014 2442829.209 1014010.467 4123249.051 614582.2365 6430055.852 1113811.261 0 0 773481.4981 4496882.364 1137944.014 898912.8048 1168300.108 504696.6937 0 1766221.435 1119365.921 727178.3561 699702.5837 3165631.603 668216.2564 835690.6825 630309.3793 1789080.912 658614.2311 945638.2109 0 0 694571.3316 0 0 0 0 0 0 0 4895880.82 1149878.259 665556.8033 485873.1449 1107617.594 1563975.499 2320768.767 1120324.795 0 0 704111.3023 749046.0413 875785.6544 721911.3528 1249296.906 1376474.059 959407.4861 778228.7679 0 0 616733.254 863146.8697 4991372.312 873352.7514 711794.6742 0 1447268.81 5781231.87 822276.5216 947401.3975 1589314.017 1417174.88 5454631.145 468158.0593 722644.7555 0 1088994.534 0 0 0 0 0 331136.6814 0 0 0 0 0 1303522.522 457279.35 0 960952.9449 808563.5307 0 0 0 1228799.944 0 3398872.283 3539467.206 0 722132.4807 1265067.463 1105334.65 1172806.237 0 0 0 0 0 771856.9707 962093.3445 792081.6048 1899843.367 671964.0523 0 0 2931731.08 1081122.45 1563701.845 1067253.691 0 1902178.887 0 0 0 0 0 103498.4691 - - - - - 791.5859 26.6 4 791.7969_65.3 0 5323833.486 0 0 905454.7536 0 462609.283 1376553.007 2422321.545 2696841.303 4074950.923 0 1079775.015 2169564.049 0 1653581.506 0 0 3109626.387 0 899788.519 2375518.88 0 1610641.597 0 0 0 0 1494615.627 0 2417019.507 1826111.167 1216956.254 1545983.061 2747268.678 0 0 1590044.439 0 2933098.569 559067.2969 1875190.278 0 2573641.178 0 0 0 0 0 0 0 0 2195790.829 2103422.508 1079609.142 778442.0108 2058717.902 2647004.455 1642903.944 1109860.436 2033028.016 1708923.704 2130740.872 2287047.445 1064131.012 0 1280065.606 1556041.411 2272354.339 2379790.635 2443804.771 3481277.13 0 2794485.299 4123059.299 1615460.181 2548053.356 811777.8137 1130229.122 1882542.152 0 3933691.055 0 4996768.499 2043028.055 2079038.591 0 1446639.331 3563131.485 1963507.333 0 1403541.576 0 1618096.403 0 0 0 1652232.337 918930.5664 0 1878914.408 1186060.302 1661239.766 1689688.449 2308599.361 1703552.278 3206738.614 2018419.985 0 0 0 1180356.347 1969459.272 1238544.612 4399195.553 0 3992232.013 6037714.425 1100401.514 3697627.352 1654933.489 2439007.34 893115.5313 1715370.432 1439034.994 2728420.035 5767389.321 2439313.066 2356909.815 0 2052890.253 627216.8533 2787562.329 1620847.377 3983455.142 1263431.707 1538660.009 1862606.563 1699231.511 1048139.121 0 1506365.86 0 0 0 0 0 0 2235362.1 1008828.02 1506558.298 982290.1965 2588822.783 1793433.657 4454702.602 0 3086255.619 0 1173611.245 2363224.482 1592012.973 0 0 0 0 0 2708165.663 0 1471149.93 897288.935 3527070.74 4139079.252 1946329.955 1816066.068 4689254.047 2588607.06 0 3186724.756 0 1534575.205 2427937.721 1828269.548 1776818.19 1946959.11 1774292.787 1130017.722 886647.7958 3565832.474 2362533.159 651108.4648 78583.3242 - - - - - 791.7969 65.3 4 792.0577_25.6 0 0 0 0 0 0 0 1217064.159 1844433.697 710639.2355 1213149.533 1330089.386 1917974.677 1131147.541 1573797.372 882390.2624 1378966.48 1037149.353 2357076.519 1722505.523 4986824.138 734523.1015 0 1959856.395 0 0 0 2031531.568 4161767.533 0 2204911.835 1102930.586 0 1151332.312 0 0 1445781.574 0 951345.4293 0 1566947.208 0 2036350.29 0 0 0 0 0 0 0 0 0 0 0 2441626.858 0 0 893470.0368 1362463.952 0 1661157.016 2138419.144 2934678.789 2047567.302 0 666655.2656 3471859.777 1683247.479 0 3868891.859 3675902.299 3769378.294 0 0 0 3170103.664 3412946.888 984784.715 835195.2937 0 989577.9146 0 3031433.541 0 99934.04411 1276828.246 1532370.544 0 0 5711106.896 2873970.414 6957096.637 0 0 0 0 0 0 0 0 0 0 1602150.992 1720681.166 608948.5895 468870.6601 4384226.647 3114253.05 5990543.425 3567208.098 1621645.119 5282109.634 745007.1237 683056.5986 3423001.983 0 1900597.471 4194062.892 2005007.071 991405.174 0 0 1682822.187 2958987.088 0 1501746.427 1095540.243 438402.1115 1775528.934 0 0 1579291.914 4591022.398 3703490.297 1738230.7 1433947.518 0 1712956.821 2342301.376 1019644.133 0 0 0 0 0 0 0 0 0 0 1490052.369 2352730.781 0 3802515.251 1197030.817 46659.78302 0 0 1623422.4 0 1892245.891 600061.4212 0 1609414.14 2805229.355 676798.333 0 0 0 1663258.849 1761274.786 4108496.866 2023097.339 1909090.424 913761.719 1802548.517 2441402.693 4101642.507 1575146.733 2222735.679 2404608.526 2853838.865 430973.3399 0 0 0 0 0 0 0 0 - - - - - 792.0577 25.6 4 792.425_56 0 0 0 661716.2315 901062.0043 0 0 0 0 1536161.569 0 11909803.65 0 0 0 0 0 0 0 0 0 0 0 0 12894763.89 0 0 0 0 0 0 0 0 0 0 0 0 0 10279354.74 0 0 0 0 0 1009877.73 0 0 1767733.467 0 0 0 8059642.018 0 0 0 5591555.101 0 1197041.058 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3546302.871 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3651815.449 0 0 4116249.677 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12621124.23 0 0 2041846.109 0 0 0 0 12508155.91 0 0 0 0 0 0 0 0 1777242.217 2354094.975 0 0 0 0 0 0 2387930.112 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3283293.933 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1617951.648 C11966;C11981 Avermectin A1b monosaccharide;Avermectin B1a monosaccharide M+ACN+Na;M+ACN+Na Multiple NA;NA 792.425 56 4;4 792.4684_55.6 6775244.956 9753227.518 10421652.06 1611322.733 3703830.798 3742137.143 8046692.049 9438273.09 6772507.811 7436123.182 7381812.901 12611416.91 14268083.11 18641036.28 14064635.99 7613896.493 6348236.586 8869263.231 10607806.07 14496657.15 6688330.385 11777239.24 6891614.707 18370753.38 9954901.813 3935942.021 11677896.75 9045970.409 13493747.52 16748936.25 10129724.9 9769517.466 18042808.46 10211662.78 10002989.05 21161993.73 9846581.45 4147300.624 8587393.015 6812234.504 10078224.95 10936814.38 14953473.42 10751918.42 3758937.879 4174439.833 9812363.399 1605475.557 5386798.838 8697452.311 10765232.13 3044843.802 4638301.642 4473963.622 21359039.83 8872954.006 11879242.15 9802058.09 12803722.06 9590530.945 15773379.73 9647464.938 15724035.95 11630052.02 5916128.105 11154493.56 8599583.694 5743562.917 15633048.49 5683909.427 11700820.08 13323677.34 3853314.463 3949899.559 5855598.332 14119949.41 13348573.11 5272830.885 11942730.75 9300542.51 5654948.835 13025007.46 13060842.34 12902983.73 6335682.415 9602605.928 5792815.015 12255565.37 9058038.155 6435120.923 24496315.75 5892578.352 8622364.296 5313747.31 6593854.099 6081891.801 2296765.909 9759644.312 3312442.036 7171493.071 4333750.903 4243870.34 11099445.58 12559419.4 6443969.4 6658055.251 24183656.23 7460153.771 15565280.51 5864557.856 6331004.078 5761350.889 7192297.786 14090183.47 14966466.09 13115632.18 10118663.57 10295877.63 10506668.81 20577097.23 4179369.758 4305631.481 6455294.258 6510492.883 13401500.49 13284953.35 6711311.806 6481131.341 16067777.16 16697729.29 7025672.636 13239552.26 18186474.12 6254562.52 11530688.52 6456317.18 6291606.568 6316354.37 7120974.545 17493145.63 5611512.889 5440507.668 2939401.892 2939921.296 10156127.84 5972177.478 16022966.76 2798507.236 4201665.165 4500532.485 8712477.22 6829850.005 5934322.04 7216345.354 8354332.525 8777550.743 9873766.767 9155206.539 7275551.172 7966019.112 10495182.78 10148125.37 8634594.293 23497459.49 8865302.256 8343453.27 8517435.861 4597623.187 4307041.325 10181198.18 9158590.633 16373784.74 5933736.283 8480172.197 10264925.38 11524554.4 16783420.99 7787015.472 11639425.21 8972637.062 9175490.207 20839151.53 9569904.996 8743393.175 9302286.088 6936183.008 7177903.842 7362823.314 3202790.61 8790736.299 16822187.36 C18894 Spinetoram M+2Na-H Unique NA 792.4684 55.6 4 792.5532_28.3 0 0 6378288.59 0 8436075.375 2725134.512 2361527.082 3961199.859 4931459.84 3810493.495 3960604.968 5194991.58 7697498.05 5755145.216 0 4078255.197 4324363.698 4441006.118 7258870.196 0 0 0 0 0 7160540.774 2645076.073 4110801.242 10166052.18 3109091.95 17501362.3 12632594.05 0 2743556.023 4048762.479 6707688.637 18951615.41 5090828.335 2844801.647 3698728.51 4635390.82 4657172.253 3640349.048 3231672.839 3438989.329 0 2728498.944 0 9379178.255 8758138.521 5666900.934 11844746.05 12273548.26 3092190.887 3579061.298 7427142.655 3110082.961 881214.2274 4351413.991 6990413.333 4856374.48 3926315.351 2617731.996 7540046.404 3347028.982 3363272.204 8530698.707 6130288.544 4355270.88 5402654.649 3959483.851 13977940.11 7659750.141 3183938.366 3282052.154 6548052.328 6525556.036 6827357.762 3083289.093 4209305.736 2206815.729 6321952.205 3725816.7 9274895.388 4891355.887 7243703.549 4690644.34 11351623.22 3705164.855 3616565.704 3320673.173 0 5775886.466 3227652.476 3505502.021 16517175.49 19691715.77 0 8233176.994 0 0 2478387.031 2492721.532 4227940.906 14144071.81 4040419.13 2065968.772 7482927.513 15074448.02 12443285.3 17049693.97 3295220.28 2621960.469 12305724.27 6589536.895 8134501.602 3938675.718 0 6611170.115 5761597.002 6054953.377 2810701.873 2004842.743 3735120.514 4391811.497 6876609.249 3703854.112 7236042.359 5896855.963 0 5155249.735 3441825.534 4457598.197 0 10314816.22 6976536.873 2423148.712 3974061.252 4445212.435 6354358.144 6323491.651 1910404.613 1904807.997 9332042.552 8092119.663 0 0 0 0 2737932.279 2609158.301 6225626.984 3136057.399 10695835.55 2333007.184 4814375.884 1741598.082 16113330.94 21335526.09 6325113.681 3319253.25 5316182.291 2889947.907 0 0 5760112.114 4424385.864 7145833.782 2926637.417 1885296.399 5680195.701 4039843.697 9310695.112 3618930.368 5281921.174 0 8418971.301 4765151.958 14862957.17 0 6747404.778 5328994.797 8969516.582 4725643.092 3752920.633 2354529.008 2335997.121 2639479.059 0 7643961.069 9602977.607 13040206.01 - - - - - 792.5532 28.3 4 792.5667_26.8 0 0 0 0 0 2851461.188 5861936.761 8501540.164 8131547.523 7552162.969 8966444.641 10221476.47 14739990.68 13101342.5 14312684.04 9980526.375 10123894.82 9221228.813 12981510.23 13644602.87 11642619.89 13140398.57 0 25428307.34 1063509.73 0 6266764.093 25050437 5500802.582 0 21622579.1 13547868.07 0 7639382.347 13106372.32 0 10651417.74 6588134.634 8214149.199 13583331.72 13108079.32 7628881.86 8410803.752 7614041.89 0 0 0 0 0 849822.1609 0 0 0 0 10837222.12 7957419.142 0 12389259.51 11661867.42 9038379.336 10011343.88 9256234.912 12518188.73 8517035.264 7568169.535 17437123.46 13109488.51 8107659.525 13319662.99 4964574.381 35233540.86 9652225.825 0 0 8326639.965 16748922.22 11910242.2 7664049.388 10280034.01 6420071.919 11235340.25 7235740.633 15623072.05 9265005.873 13209376.48 9588731.63 13032624.59 8822202.085 7727896.661 10507429.27 0 11941664 0 0 0 0 0 0 0 0 0 0 7828856.388 14072726.59 6464251.738 6443627.648 16622929.2 19607446.38 27319592.5 14038394.31 6926732.244 10193814.82 13354310.1 15243722.97 12173105.5 8958731.554 14039802.94 16998761.05 9562107.715 13555586.59 0 0 12102205.15 8884438.274 13084939.5 5847657.782 10002931.19 8933213.586 16070845.99 7445164.647 7827195.346 9080667.534 23722237.42 15858092.49 9636381.367 7695642.744 7474647.524 9707064.274 11055287.91 10991475.82 0 0 0 0 0 0 0 0 0 0 10014245.32 8763061.286 4449552.84 7233670.073 10164867.68 6354299.039 0 15911911.8 13123156.19 7198686.19 9526383.612 7585590.304 0 0 19048916.5 12057960.09 15435768.1 0 0 11827252.32 9023559.233 20717157.22 12604304.1 15316552.24 15384012.98 16972639.8 8891731.862 25065092.54 9713341.864 11885760.65 11751583.24 14575171.34 9730156.61 8788142.998 4543349.927 0 0 0 0 1155935.812 0 C11313;C13871 Oligomycin C;12-Di-(9Z12Z15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol M+NH4;M+NH4 Multiple NA;NA 792.5667 26.8 4;4 792.5911_34 4329185.638 20869332.14 8037455.492 11258756.54 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3028648.901 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17263638.28 10478544.38 6704026.007 6264528.776 8917914.891 8153389.495 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24262517.22 15283617.14 6256767.375 6248400.8 0 7282979.793 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1041576.601 0 0 0 0 2902081.297 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18472214.96 7528605.269 24628495.79 13125909.94 7192967.784 17367326.72 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13060769.86 12954094.89 6609641.875 11205536.75 - - - - - 792.5911 34 4 792.6285_27.8 0 0 0 0 0 2069241.671 0 0 0 0 0 0 0 0 0 0 0 0 0 8101958.808 0 0 0 0 2131682.31 0 0 0 0 0 0 4625322.091 2662138.786 0 0 0 6387908.128 0 3352039.461 0 0 0 6392416.322 3833425.707 6425708.663 2447418.694 0 0 0 0 0 0 3381384.596 1947667.128 0 1450229.141 1375436.512 6491500.605 2640161.903 0 2488902.553 3586790.019 0 3306826.085 6575972.591 0 3340285.512 7264736.334 4873938.487 9102743.059 0 6465057.459 4383442.417 2071322.771 7145360.935 2611822.172 3030760.552 7464325.925 4281853.062 4084902.695 3666369.811 4224469.246 7177381.989 847436.0899 3929415.215 3738847.732 4161794.154 4861306.414 3673775.752 5113029.035 14307357.74 4963273.402 4052970.838 5431060.766 0 0 0 0 0 0 2233843.534 2371326.177 4146847.603 0 3797494.454 3235167.425 3822818.872 4122145.966 0 3066638.747 0 0 4721484.927 4098553.248 5377142.587 3728509.708 3875022.384 0 4157237.232 3505173.926 2613425.427 2644592.606 8514591.91 5982411.898 9327975.85 1815381.795 3177263.907 3491733.099 4049778.299 0 4999146.652 4801135.998 4638949.729 6554223.391 5272744.947 4998072.285 6822225.904 9237262.888 4703652.36 4379660.883 7071154.27 6428441.061 0 0 0 0 0 0 1672118.482 2056588.122 2051913.581 2157251.676 751973.6464 2930836.629 2852611.196 3596291.182 0 0 0 3499474.878 0 0 0 0 0 0 0 3588664.577 2344533.56 0 4261497.021 0 8024675.342 0 20197743.81 0 4003564.205 0 0 6878638.324 0 5460376.187 6305599.846 4406175.941 3403701.719 5001584.824 4955963.533 0 0 0 0 C03885 3-Nonaprenyl-4-hydroxybenzoate;Nonaprenyl-4-hydroxybenzoate M+ACN+H Unique InChIKey=INVWRXWYYVMFQC-UHFFFAOYSA-N 792.6285 27.8 4 792.6514_57.4 0 0 0 0 7243151.118 6928533.097 0 0 0 0 0 0 0 0 1507450.576 0 0 0 0 3717092.528 0 1975512.394 0 8548335.734 2379434.442 10593739.5 0 0 0 0 1771311.331 0 4238748.686 0 0 0 5567825.977 0 0 0 5840723.999 0 7045387.098 0 6496081.921 5106239.42 0 0 0 0 2382440.463 0 4052585.787 3085826.646 0 886391.7898 5449842.25 0 4682421.425 0 0 0 0 6840208.961 0 0 0 6880209.019 6648061.101 6144248.893 9772762.822 3951623.387 2818305.463 3507863.73 3623319.432 4843367.917 0 0 5914861.482 0 8260077.314 2302771.335 741614.0142 359161.761 208658.6624 3499822.131 3991419.564 0 7037107.094 7105057.716 5193102.272 5801000.791 3375919.413 4946372.546 2081365.168 1038105.17 0 0 0 0 2163703.556 1481773.558 0 7283604.075 3693322.971 3752147.683 0 7868094.276 6647733.548 5814765.253 1703582.623 2913384.756 4328019.087 0 0 3850364.111 0 0 0 4642479.65 3097141.035 3084377.075 5818857.189 5320940.924 4594752.919 1300882.715 3549471.607 6254884.771 6263782.939 0 6917941.939 3684451.417 7228641.739 0 4525212.492 3547337.686 0 4414992.654 6313202.546 6409540.514 2880689.97 4034181.302 1385094.879 0 0 0 0 0 0 2807884.173 0 0 0 0 0 4339775.343 0 0 0 5080920.384 0 0 10236482.24 0 0 0 0 2612787.496 2026702.703 0 7042731.212 6845474.157 0 4819557.047 0 0 6631992.366 0 0 4538919.233 0 5007695.172 0 7321048.344 7546499.59 3853586.365 4920291.663 0 0 0 3585537.786 - - - - - 792.6514 57.4 4 792.6859_64.7 0 0 0 0 5604880.442 0 3583478.024 3963295.972 0 5143715.806 4874629.312 6601550.402 3494471.275 3818378.598 3246446.754 7321910.153 4784834.313 0 6110576.219 0 4563895.383 5287541.102 0 0 2366521.52 0 0 4093832.247 3409601.731 3673538.512 2206530.951 0 0 4713238.273 4195680.72 6317818.69 0 6195880.282 0 4754908.834 0 5077091.167 0 0 0 0 0 0 0 0 0 0 0 3474579.596 0 1187653.732 0 0 6090895.693 0 5375031.322 0 8065681.736 0 7064040.157 3096978.637 3467669.748 0 0 0 0 0 0 0 0 5978292.274 0 4534323.57 0 7145221.412 0 1338892.801 2900362.852 2209746.449 2008086.287 0 3370210.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2088296.488 0 0 4302827 0 7129573.505 0 0 619335.0654 3568300.583 0 0 0 0 0 0 0 6220152.257 0 0 0 0 0 0 2419456.861 0 7499795.044 8352198.511 0 0 0 0 0 0 4160878.279 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3232175.907 5220584.37 0 0 0 3245948.624 5952163.565 4893734.567 0 0 7079856.336 0 0 0 10781323.37 0 4569196.042 0 0 0 0 0 2533548.9 0 0 9164509.771 0 0 0 0 4311252.903 0 4354274.138 0 0 0 0 0 0 0 0 - - - - - 792.6859 64.7 4 792.7856_52 0 1989574.539 0 7251083.52 943530.0392 786420.4458 2511863.025 0 1851022.913 0 1582636.223 0 1205214.456 0 1234551.351 926189.7482 1678664.421 5952040.86 1022638.116 0 1375860.043 5972973.573 2602650.084 1492548.98 1574093.433 776191.0909 868194.6762 0 3395829.661 1464000.385 0 956885.485 4993200.716 1283103.961 1509287.913 0 0 1207514.654 910979.2089 7707762.585 5378667.104 6549545.409 816378.6461 857319.9769 496994.658 1558361.325 2946411.136 2466147.782 3069427.313 5304196.696 4398238.423 1771068.761 869612.4381 2003061.819 1279309.118 1480201.802 1198541.47 1669608.075 1785846.454 6174746.835 0 1271734.972 2041951.869 1255533.037 1264168.118 4808123.958 0 0 1684812.561 1270605.039 1547016.534 1295355.451 1248401.511 1527325.748 1484932.797 1467105.316 1401468.887 1380681.244 1707776.846 1664746.197 1624302.977 8167290.532 0 2305557.987 1446337.59 0 4707655.565 1605595.948 1210946.907 1266631.956 1191671.532 1178406.108 1185033.129 1060659.729 2959545.931 4425325.169 3144890.917 3743707.476 2327058.429 4979157.192 653970.1467 857971.3769 1356417.765 1324807.805 5208513.346 986012.1672 1719183.232 1539603.583 0 8759388.59 2729796.266 1172232.387 1417484.786 0 1886880.558 948856.6004 4735354.36 1436607.329 1505869.477 1954093.053 769243.4076 997244.0906 827217.6536 2363218.575 1436194.349 1349070.38 1066991.534 1613070.024 6670933.69 919223.9783 1417471.717 1363077.285 1377639.622 1552971.414 0 1317695.226 7600805.867 1251538.269 1589743.406 1740923.928 1084493.522 1773355.056 3527052.853 5796512.139 7327662.505 0 763249.353 984278.8289 992015.0055 1000200.17 2817921.067 768533.4943 987045.7701 1389274.074 1119403.138 0 3214040.264 1769932.177 2057859.366 1635573.127 1953701.087 0 3892801.486 7846503.275 12301758.03 2311147.931 1414604.039 1460778.523 860888.9436 1415624.327 7468425.148 3579403.255 1411821.063 1269553.883 2047397.019 9036293.297 858435.8847 1729790.717 8473135.119 800807.0833 1882950.98 736301.1877 1521941.571 2731480.423 1377128.532 1146695.55 1269800.894 3176433.575 3065828.596 2210624.717 1109804.82 - - - - - 792.7856 52 4 792.8181_62.2 2824017.742 0 0 0 0 0 2297006.528 8480242.052 7786173.545 9971442.4 8977143.651 11430439.96 4156889.974 9500275.337 6006158.422 6589029.673 3309138.256 2320378.658 4902344.209 7870437.694 8286034.464 6211831.744 1683328.688 3906749.676 0 0 3296163.224 4604650.053 3460531.616 4818527.716 6904003.64 4182474.777 4796541.945 5360800.969 7252787.973 778929.7414 7950471.161 1717551.263 5145630.129 5565604.113 5813126.168 4988006.691 4030237.083 3853132.898 0 0 0 0 0 0 0 0 1186673.796 54622.82874 4261657.326 7324529.99 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1732009.274 2736500.917 0 0 0 0 0 0 0 0 0 0 1577896.719 715811.1646 670961.9553 1325862.425 3638801.868 1189364.662 7654974.248 6059454.893 1543381.65 901411.1172 3489852.081 1777320.724 0 1511242.34 2458773.17 2632039.806 1447662.805 0 0 3207632.833 2394803.901 4535704.861 832130.9001 1254085.957 2534610.024 2714610.951 2509196.398 3541883.939 916470.4665 4475826.019 1601752.706 2363517.459 1714642.289 1682697.683 2767531.566 0 0 0 0 0 0 - - - - - 793.0492 26.3 4 793.4588_56.7 2659041.265 8874362.668 5556949.047 4367712.203 2721776.5 3419491.029 2212822.199 4222463.749 5736609.169 5726172.275 6352327.134 5755518.823 3640454.897 5162760.595 5398081.416 7851147.172 3894379.511 3532649.185 7215050.888 3887162.239 3637943.655 5543928.087 2194112.745 5250690.343 6531510.588 5488225.018 3059109.407 4399166.416 4763224.731 5349081.347 5157382.862 4187718.944 4106002.29 4355162.614 6158526.149 3464240.55 1742717.471 5224964.347 4799733.735 4268142.772 3574480.973 4586697.902 6640386.419 6147935.927 4150356.971 3042508.146 3940270.65 5365064 4744482.705 7004019.013 6780108.757 4081611.535 2712994.817 3393520.817 4250068.876 3641727.776 4487924.781 4444489.219 4784598.077 3893203.581 5348302.36 5456047.637 6307084.596 4468513.444 5603762.261 4662773.096 3548226.823 4601089.898 5424751.256 4159879.999 5505814.351 5559176.533 2926173.688 3047881.644 3682708.866 5983766.234 5826500.519 2788036.791 3225285.736 5165790.205 3497314.747 5359393.991 4430244.894 7135149.682 4558909.299 4443839.467 4382744.888 3721122.388 3823523.37 6740068.89 3925926.971 4346347.431 3184972.738 2900394.521 5749890.058 5164745.711 7224540.779 5692777.456 3650683.133 6823149.497 1995874.41 2558793.561 4606513.724 5083034.259 3810056.438 4352283.742 3357132.049 6325433.594 7712079.763 4675542.229 6390191.393 3751942.111 5745193.864 3544939.948 4891935.027 5716213.732 5727052.416 5298300.113 4299866.309 2739587.692 1966022.168 2729694.903 3927140.462 4358324.287 4705362.702 4249559.292 5212416.633 4244631.686 6734330.974 4762875.467 5327865.067 5034317.74 5649772.861 3444268.524 7104945.038 4697326.86 4897872.75 2889372.575 6529197.714 4700797.193 2873184.065 2356007.447 5794799.572 5067944.341 6533096.416 4441252.683 3715621.486 5535206.205 2595830.787 2434188.341 4617199.125 3401241.781 5254860.143 3113851.104 4065761.537 5143922.034 5569626.782 6028113.815 4937839.557 4865381.421 6582073.447 8295241.554 5666622.773 7260636.618 5032223.661 3929466.964 4191602.833 2475146.69 2468069.502 4832058.289 4569720.9 4063060.881 3436716.491 3802566.525 5277819.842 7568919.533 5730431.291 5060825.566 9582957.082 3846084.502 4722490.016 3162414.602 5668911.083 4924462.627 5018010.583 2282749.688 2363202.77 4529767.646 4773561.241 4804454.32 2599201.149 C15989 (9S10S)-10-Hydroxy-9-(phosphonooxy)octadecanoate 2M+H Unique InChIKey=UELBXEKQONEDKM-IRXDYDNUSA-N 793.4588 56.7 4 793.5587_29.2 0 0 3659957.67 0 707605.6174 1021002.84 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1561506.508 0 0 0 0 0 0 0 1269510.562 0 0 0 0 0 0 0 0 0 4095380.324 0 1654892.391 0 2709001.076 3616060.667 0 0 0 0 951292.5494 825053.6595 0 0 0 0 0 0 0 0 0 0 0 0 0 425882.1598 0 0 5252172.364 4990959.988 1257863.521 1096171.452 0 0 0 0 3287741.698 0 0 4287474.786 0 0 0 0 0 0 722745.6157 3307905.144 4554889.141 0 1070183.059 1193457.996 0 4486450.161 0 0 0 3616226.912 740382.8355 605957.581 0 0 4059079.645 0 0 0 0 0 0 0 0 0 0 2732834.317 0 0 0 0 1516909.734 1258889.406 0 426826.7812 0 0 0 0 0 0 0 4276296.121 0 5616650.01 0 0 0 6199992.555 0 0 550762.196 628133.2646 0 0 3252085.184 0 2305372.757 2819530.358 723112.6874 799879.8034 0 0 7764902.011 0 0 0 0 0 777609.3432 0 0 0 0 0 0 0 0 816794.4041 777811.7181 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1228793.51 1166410.386 0 0 6878012.995 5016122.965 - - - - - 793.5587 29.2 4 793.5699_27 0 0 0 0 0 0 0 3848695.756 5793718.083 3421518.047 3480991.622 5554536.829 8269103.772 5023538.208 5225689.52 4761271.076 4568939.984 4745503.006 5592900.979 4506395.305 4079744.377 6014133.919 0 8520109.229 0 0 4503567.045 11009536.78 3820003.078 0 9201538.544 5956523.593 0 5617679.786 4848777.415 0 5595082.885 3801490.984 3702587.783 5981368.967 5809708.453 4838625.595 3716858.515 4450833.135 0 0 0 0 0 0 0 0 0 0 6229858.2 2569944.163 0 5143883.293 7242033.417 4256217.134 4962144.085 5237225.266 9425324.684 0 3797626.82 6433892.545 7715847.966 3251513.895 6477799.825 4096939.717 9506740.485 5393076.662 0 0 3293927.435 7286480.377 7197888.645 7166233.269 3621499.989 3015732.248 5556549.081 3774236.765 5931070.855 5174768.254 6025251.01 5753713.777 4032120.074 5611068.96 3996902.119 3768481.893 4584288.42 3856225.616 0 0 0 0 0 0 0 0 0 0 4341298.055 6990067.268 3693819.721 2511174.975 6009556.588 9786255.224 10805288.44 8413520.764 4571805.354 3090533.309 4510661.626 5765934.316 7394060.881 4116686.477 4774554.166 7266927.299 4258706.551 6655782.358 0 0 6155389.256 4104070.31 5424283.989 3134592.497 4471483.171 5085656.869 6514067.467 4170454.127 2853658.349 4473983.334 8375089.933 6669059.706 5108238.055 6061773.209 0 4926039.286 6129451.936 5244700.007 0 0 0 0 0 0 0 0 0 0 4961628.671 2959794.841 0 3094001.477 4777886.744 3108950.51 0 0 5395768.677 4514005.184 5760391.911 4460646.147 3904966.473 4436116.041 11276822.79 4976300.553 8329432.476 0 0 5933646.874 4707437.015 7415120.064 4844584.906 5651438.855 6204420.029 6743001.962 4148960.441 10324114.76 5338730.815 4780493.613 4906892.894 7583560.525 5434283.282 4727069.164 2580101.901 0 0 0 0 0 0 - - - - - 793.5699 27 4 793.5889_32.7 1996536.477 0 2618385.621 13165032.34 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3284079.986 3259162.525 0 2927978.903 6622020.32 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9274724.707 7067530.414 4086360.497 7586761.52 3588203.463 3729320.908 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3037394.608 3265882.358 2500541.607 0 3095741.447 4439745.329 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1025353.056 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5695751.87 7072083.76 2774188.139 4284400.823 C10385;C15013 Plastoquinone-9;Plastoquinone A;3beta-(1-Pyrrolidinyl)-5alpha-pregnane-1120-dione M+2Na-H;2M+Na Multiple InChIKey=FKUYMLZIRPABFK-RLAZMVNUSA-N;NA 793.5889 32.7 4;4 793.6252_27.3 0 22629025.44 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1172245.425 8141586.154 0 1208152.264 0 0 0 0 6582028.771 0 0 0 0 0 0 0 0 3902097.674 0 0 197780.4566 0 0 0 0 0 0 0 0 0 0 567182.4124 0 0 882609.3392 3480123.048 0 0 0 9667119.655 0 0 0 0 0 0 0 5811048.319 0 0 859912.7474 593489.2551 0 4203819.695 9643650.932 12323309.95 1054336.206 0 0 0 0 4066095.284 0 6068705.255 0 0 6124021.399 1083648.503 0 0 1157895.009 962620.5324 0 0 0 0 0 0 0 0 3407962.604 0 4615045.384 0 0 0 18886737.76 0 0 0 0 0 0 0 0 0 0 0 481648.1646 0 0 0 4653010.198 0 0 5175420.119 0 0 679920.1222 7050672.245 0 0 0 0 8463432.819 0 5271404.297 0 1199367.671 1114435.079 0 0 0 22855074.19 0 0 0 0 0 0 0 0 0 0 0 0 0 5657386.655 6715527.165 0 0 0 0 0 0 682771.4505 602252.3465 0 0 0 0 5209646.515 0 0 0 0 0 0 0 0 0 0 0 0 824554.741 0 0 0 0 - - - - - 793.6252 27.3 4 794.4214_56.4 0 6060330.728 3917177.218 0 19587749.49 4407325.104 7631489.815 11668407.56 0 0 0 7948637.598 9650057.556 3031650.823 18489471.55 8543869.867 13823780.33 3160374.673 6977843.707 8499986.705 4973587.147 15678348.97 4050907.388 10483227.47 3323774.453 10892481.55 12634008.54 14474039.46 2378683.111 15635546.64 18833976.98 7061363.486 12065776.17 14550263.03 12973654.7 0 0 14531551.75 12168357.12 9510285.733 20858085.77 24096855.77 5270247.23 0 5105211.716 6421720.099 6463952.902 0 5937809.125 0 0 0 6694984.682 7793026.621 10355649.61 6978678.224 9467295.46 23857327.35 8433982.394 0 18548666.94 0 0 9638555.903 18854570.9 13233733.74 0 4758124.372 15055675.22 11708239.65 8249694.238 15758483.75 4120839.145 7378383.652 4902216.614 11818971.59 12401620.59 4410091.127 10982234.89 5808401.919 5300788.541 3057049.134 7227859.654 14641091.01 18245266.62 12471128.96 19553304.03 0 6172958.157 7436711.153 8267044.669 12571374.46 5604467.958 6401672.985 3152421.366 0 10521924.1 4382459.324 8263712.425 6160943.92 4671239.571 4716031.776 12897989.41 16959393.42 16518442.17 9225455.386 9501719.065 18890577.07 14658517.59 2383702.242 9792218.048 5821189.511 25075716.9 12338325.13 19225793.04 14267840.36 5816603.145 9604625.427 9394990.276 10135251.31 5469554.554 2756926.381 13127560.17 5379597.3 8218561.191 13509077.29 12091687.78 6442450.623 7560666.455 14610361.26 7975061.804 4308626.329 16916836.92 5063189.525 2835127.596 12369078.52 13390947.39 11941783.01 0 10054071.43 6076314.629 11429048.73 0 0 0 5554945.848 5924038.894 0 4923118.14 8377794.519 6680263.523 0 7380625.478 0 8024165.822 11991375.23 6082164.614 0 19344826.72 14658827.24 6940195.705 18590185.49 0 0 4427391.204 17454111 18114014.4 4978531.371 3047848.461 13419151.08 15382641.75 10937374.14 5164244.893 8435703.765 6484584.064 5392578.146 13047410.07 5608330.448 10392301.56 10830827.56 13792363.63 0 12380538.37 11665343.67 5322344.067 4685005.134 11079474.57 8260217.244 5534491.298 7499356.66 0 C15703 Tubulysin B M+H-2H2O Unique NA 794.4214 56.4 4 794.4659_55.7 5084247.824 5750429.104 5772651.555 14411906.67 0 10246477.99 8896562.765 12550509.35 16902149.59 21804720.69 18611451.08 12593755.14 10000205.8 13599996.73 0 10913976.26 0 9102597.947 11353065.51 12165300.74 15459864.98 18508065.11 10967075.76 10659609.95 11777221.15 13975136.7 0 0 14911208.25 18315023.59 0 10595454.02 16499300.77 0 18233452.06 15739736.95 18528608.14 0 0 13790492.56 0 0 12956721.83 20805446.43 12996575.89 12557300.68 3612049.2 11808389.82 8203714.303 0 0 11101782.95 10258079.07 10480442.74 16957931.13 11577289.74 9962214.747 0 20639172.46 15086143.79 15794740.77 0 18819042.32 21231936.23 0 10243473.85 16419244.92 13667714.46 16829656.37 11158445.31 14050748.22 11377559.64 8219731.705 7750313.026 11784582.28 15589404.3 9870844.657 13676436.94 12604406.51 12185374.15 16193529.55 15281831.42 11370257.59 13509039.31 0 12305153.71 0 18110740.59 12621926 13185304.04 10607180.95 11457113.69 11531181.34 11249083.03 5722973.839 13011559.19 11144711.44 4026909.139 6272929.861 5239866.577 7983745.359 9922917.355 20242045.88 0 18877162.01 11673766.2 11544834 0 19684783.83 9744689.213 10561038.21 10305870.5 0 11382685.38 20249535.34 0 11072021.42 16421548.35 10945957.5 16067148.39 10151234.51 7655102.153 19121086.97 12628883.38 11506100.89 13879567.19 14691051.56 12744454.39 18274141.52 0 13251648.26 17117667.59 0 10711884.09 12237316.99 13249985.56 0 15882764.92 21529255.73 13797002.05 9552979.118 14722609.37 0 0 0 8033969.066 6361600.308 0 6073854.44 10344412.54 15214853.59 14336556.89 9538100.449 19343053.31 11941280.52 12269019.53 11677888.58 20020907.4 0 0 12532470.13 21398114.49 14596211.1 19974571.39 14272362.73 16541419.71 0 8141065.292 6880880.236 13593496.74 15777142.22 11753983.21 10198815.51 12744715.05 16488223.11 13459449.6 17294429.41 13328491.58 18095911 12321201 18163177.5 19676525.05 17472971.33 17842047.84 13626138 9383399.478 13479736.57 2351835.131 3910188.582 5053817.797 8774026.727 C12009 Telithromycin;HMR3647;HMR-3647;RU66647;RU-66647 M+H-H2O Unique InChIKey=LJVAJPDWBABPEJ-RMNISARHSA-N 794.4659 55.7 4 794.5077_52.6 0 1797458.661 0 7988816.504 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12414471.19 13683436.92 10498682.26 7957694.025 15419123.82 8619751.242 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5563203.999 10624449.73 10194845.38 8942906.822 9595023.353 9364523.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16247845.47 15665016.9 13788188.93 9835789.832 11797879.29 8446680.218 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10876449.04 3954804.747 6046821.146 14727685.36 - - - - - 794.5077 52.6 4 794.5289_41.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4008546.77 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252949.7429 2076293.778 10850876.17 0 0 0 0 0 0 3474439.647 0 1946473.115 0 8574650.817 0 0 2908589.215 0 0 0 0 0 0 1107696.646 1452885.931 0 0 0 0 0 0 0 0 22468990.13 0 0 0 0 0 0 0 0 0 0 0 783887.1396 0 0 0 0 6436016.367 1696684.377 0 0 0 0 0 0 0 0 0 1183637.374 0 0 1155051.261 22154308.09 0 0 1421813.456 0 0 3198122.972 2149165.864 0 0 0 0 0 0 0 0 0 14429239.79 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3674892.509 0 0 0 5063385.613 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3584906.415 0 0 0 0 0 0 0 - - - - - 794.5289 41.9 4 794.5433_28.7 0 0 0 0 0 0 3289905.153 9139643.705 5563847.17 0 6710085.529 6165040.03 6029569.954 5608664.848 6403671.127 4986570.102 4373240.46 4610187.126 6853094.261 6089139.962 4931352.993 5465388.922 0 7946424.801 0 0 6586847.143 9148779.786 6420137.759 30669384.4 7932380.764 5664257.476 4763219.986 6779641.246 6292996.015 28512114.57 6071124.173 0 4940481.065 0 5818039.754 0 4895024.245 5109580.253 0 0 0 0 0 0 0 0 0 0 4101390.535 209661.0649 0 7768380.045 6353276.333 10631396.74 10572187.27 0 12690837.37 2000565.423 9580239.844 2958717.032 14288251.58 0 6293585.325 12740509.36 13895642.54 8636572.863 0 0 7678938.606 6093546.567 11184625.34 6499037.142 3320094.787 1702749.558 7764623.993 13673923.96 13115116.44 0 6771054.127 0 7007373.395 4512751.432 4936807.833 5947848.318 8202292.89 16950766.9 0 0 0 0 0 0 0 0 0 0 4449999.475 6430713.477 1817258.231 585337.8439 4611877.152 18315500.28 20027382.52 0 6828797.165 8048203.404 6627819.579 12719236.39 12545023.79 5977167.319 11865762.19 12793396.14 9294566.286 9777625.033 0 0 6207897.059 13604977.28 3310844.435 0 3353923.778 8534889.042 9207095.022 10389183.89 7241929.653 8680145.665 6917655.537 12757699.23 8341120.282 3346715.544 776368.4687 4936235.264 8065642.823 5187330.365 0 0 0 0 0 0 0 0 0 0 6807546.089 4850739.595 0 5188024.924 5331239.245 3366135.756 24135061.49 33156145.09 6004243.932 5737740.132 7050951.514 6303832.034 0 1908500.917 7059246.098 7479430.546 9462545.113 0 0 7394508.563 4607797.994 7723522.817 6785097.49 7325277.936 9656706.836 7251305.394 6377598.432 10071169.28 6874723.715 5896189.368 5853363.405 7728144.782 7145069.508 3033970.574 4165581.153 0 0 0 0 0 0 C11314 Oligomycin D;Rutamycin M+NH4 Unique NA 794.5433 28.7 4 794.5945_37.7 8252741.444 4389896.005 3933462.492 7409855.719 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10153514.23 13734907.16 5225189.211 8846602.749 6176098.677 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5607761.396 12748166.55 5114335.039 8728692.239 4569761.837 6129055.383 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7522488.698 9927130.74 6341462.92 3409730.662 6992720.28 2931505.711 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 412007.0681 0 0 0 0 0 0 0 0 0 0 0 0 8214691.968 9910883.344 8563749.758 10318989.45 - - - - - 794.5945 37.7 4 794.6075_35.6 39178770.57 44891485.4 52407106.69 52022826.41 503929.3748 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11828092.51 246514.6514 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1352890.414 0 0 0 0 0 496912.456 50742906.32 50001329.58 46239208.69 44766440.2 59515265.07 59805389.57 2614658.935 4967895.717 0 0 2848236.162 0 0 2227015.408 0 3886983.135 13168533.58 0 0 0 0 7901172.281 0 0 1700580.203 0 0 3087785.949 2599059.175 0 2779803.622 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4112797.915 3112667.337 57755929.48 58517946.27 44551762.21 47931566.57 54057607.87 56209613.29 1852911.703 1713207.879 0 0 1262562.709 0 0 0 0 12339150.72 0 0 0 0 0 0 0 0 0 0 1884849.465 2073465.747 0 0 2782979.009 0 0 0 2363815.376 0 0 0 0 0 2663088.656 0 0 0 0 0 2423387.821 2351913.13 52106926.58 56725623.46 49451600.18 44776035.42 45066273.92 52501011.32 2491714.519 1328584.423 1964548.907 0 6968140.426 2663042.594 0 1738725.285 0 0 4039606.672 0 0 0 0 0 0 0 0 3025119.371 2342396.696 0 0 0 0 0 5831879.807 0 0 0 0 0 2822548.168 0 0 0 0 1241887.93 1282496.93 48273994.99 49871338.69 45866371.33 63789990.02 - - - - - 794.6075 35.6 4 794.6478_57.4 156241.2496 0 0 0 0 1477181.549 623691.4654 1000665.961 2337574.391 2461679.864 1705528.888 0 1398372.299 2494462.871 1385547.444 2301855.22 3879855.992 1261614.426 1170900.818 1171570.119 1867867.155 4501888.87 1159999.581 1687088.169 6209693.88 3475017.743 0 2511678.94 1757342.341 1834515.769 5018359.857 2164929.606 4348570.644 3039972.492 4256868.888 3099027.098 2197203.844 3768898.933 3677244.727 3269894.796 6135123.353 3066722.638 3484986.838 6435471.868 4827007.076 0 0 0 0 0 0 0 1752921.557 1846252.304 3113741.487 1361702.737 2947868.843 771556.6335 1480845.028 0 0 0 0 3483411.612 1994979.012 0 0 0 0 0 0 6686645.087 2333724.458 2111091.883 1822323.1 5411960.225 2021335.851 3904523.937 2292436.526 1874975.312 0 1343290.883 1159255.178 2333463.664 2946099.486 1765430.284 6165563.339 6518870.786 5946188.489 4979214.339 1346775.449 1206086.219 4206187.515 2677483.815 0 1106823.075 0 0 0 0 1538611.599 2046518.377 1968035.825 2892491.594 2133459.161 3552406.979 0 2825618.134 2138069.467 0 2857531.202 0 3730673.625 2391932.428 1451487.907 1945802.321 2873912.859 2123329.579 2272179.565 2720304.952 1544837.167 0 1995706.45 3016020.187 0 2235228.285 1708019.053 4221309.693 6056042.658 1500504.155 2032306.56 0 3514539.847 1468332.616 5378905.475 2249685.979 2636775.988 0 3651451.392 3771055.762 3746451.353 1485163.705 0 0 0 0 0 0 0 0 1716506.004 2028468.829 0 1968906.575 1354442.386 2057143.857 1570774.663 2134206.767 0 3104432.857 5746598.523 2311765.696 1719369.047 2536485.65 0 4176200.78 2155515.365 0 1714771.17 2715124.409 3592235.651 0 0 3021632.9 2800169.634 6676228.366 2712852.495 0 12776732.91 1180099.136 1044957.085 2340177.286 3914266.937 1873573.294 4784352.291 1055791.293 2800235.588 0 0 0 0 - - - - - 794.6478 57.4 4 794.7841_51.5 0 0 0 0 5106810.194 0 4085541.012 10365161.92 9820079.564 6072156.489 4971800.476 8722349.757 4436535.72 5394379.834 6863626.458 2086189.304 5147287.279 2933425.461 4600110.549 0 0 7183689.968 0 5334164.125 5197465.387 1949497.469 0 2056711.103 8438382.977 8825961.181 6276989.024 8737427.455 7678961.276 5366324.802 6510659.815 0 5947830.439 4005374.885 1454300.147 6567812.571 8334840.979 4427169.194 1194047.512 7438998.895 0 0 6293007.557 14779035.77 0 4877179.378 3185048.339 3794024.095 2375511.145 0 7480075.451 0 3428433.344 10479336.4 6478264.886 1714472.945 0 5718751.581 7551390.406 0 5055376.935 0 5783583.311 0 5030497.977 5902225.702 0 8026046.969 0 0 5708063.578 8876066.652 2519866.105 0 1970766.228 3356866.144 0 2570146.358 0 3087358.799 3402633.261 7004540.147 0 7364599.514 8924453.347 7575200.495 9796645.067 3127787.578 5459030.847 2925148.974 2812874.839 10940403.11 10359097.65 10097100.1 2857666.666 3024724.183 0 0 0 6614196.188 0 0 10644610.91 13651497.69 6843102.409 1982687.849 0 3483877.61 0 0 0 0 7098390.958 2678838.181 0 4413368.24 0 2352462.119 7453080.11 0 0 7882386.386 7154720.097 9403900.149 5205160.111 0 7256385.308 0 9575527.995 0 3070185.313 8992515.724 0 6619011.466 0 6633594.63 3605771.253 2367088.116 2053180.851 0 2227242.488 2825859.302 4609560.906 4526918.493 0 0 0 0 0 0 0 4605919.647 0 0 0 0 0 0 2498680.931 0 0 0 0 0 0 4521819.134 0 0 3174657.159 0 8062511.029 0 0 0 0 9984540.958 0 7180819.908 8755150.979 0 0 0 0 3023450.193 2789983.204 3708477.973 8120098.158 - - - - - 794.7841 51.5 4 794.8083_62.5 0 0 0 0 0 17197414.87 3352950.599 0 0 10195753.87 3205641.4 0 2854506.715 0 0 2776233.575 0 10021429.19 3149317.815 2672512.294 3145086.789 0 0 8803662.937 4001322.246 4782619.122 14015912.64 2629329.178 0 0 8727092.075 0 0 0 0 0 9146450.264 7320988.802 2392033.72 0 0 18429318.55 2618529.815 2452492.612 15076944.26 0 8420285.056 0 0 0 8416012.687 0 7531748.69 16050476.22 14517479.43 3476946.005 2824971.894 0 0 5532405.243 0 7870017.235 0 2818693.674 2343847.131 17746300.32 7644757.053 3337914.603 2614122.676 2881624.227 14789940.01 3073374.461 14514905.41 9484061.147 3109409.865 0 2181952.849 0 1446810.945 6698292.939 0 3051031.325 0 2295226.751 2899457.448 13188407 0 10735294.58 0 9811674.326 2894101.734 10592988.06 10960863.41 805652.2924 0 0 209877.1551 0 0 0 5494298.434 8524254.613 7559573.809 3332656.26 7316109.134 13581803.98 0 0 12425755.7 2010369.903 0 3690672.995 15297216.99 0 8171912.561 0 3374987.553 2869107.254 0 3345482.883 0 2323007.051 3570883.644 6874048.968 0 0 0 0 3529150.912 0 0 0 11756690.22 0 2575669.534 2936538.672 0 3321424.157 0 2446432.705 11490911.78 9887644.335 0 27288464.88 0 0 0 0 6150118.024 1847536.962 11763748.21 6840902.564 10585315.97 0 7466039.912 3203661.046 0 0 14976976.56 7245040.219 0 0 2333951.772 0 0 0 3831130.504 2040361.471 2201322.437 8449964.091 14072163.26 16916864.82 2104705.984 9378982.774 2853881.899 3779836.043 12037824.05 0 0 7999853.596 0 0 0 0 0 12930814.45 9370438.858 0 0 0 2207926.587 C15426 25-Bis(iodomercuri)methyl-p-dioxane M+Na Unique NA 794.8083 62.5 4 794.8146_64.8 27835976.28 7011781.345 6925495.456 6500159.921 21015267.8 8159910.488 9043668.932 17681409.8 20541023.71 16085660.04 17227679.33 22817253.01 9767890.38 17427829.44 14725059 14776876.27 12936715.22 12449245.06 16916108.69 15297706.31 14767953.04 23017822.45 20727167.93 14795535.36 11974244.75 11886153.98 13118347.86 13274856.6 17443378.11 11246629.04 17563792.06 14483681.49 22983576.38 19146512.56 16869704.22 15336710.11 11528182.24 10773437.58 6609917.493 14226435.88 14083997.71 4082319.634 17819999.43 11089805.49 13335904.55 25402486.78 3883929.188 5419833.841 5690990.608 6743676.56 6179560.853 6283766.506 11440486.17 24951016.25 16083298.99 17981378.62 19213407.56 18796623.51 22053996.91 17702089.31 19352728.1 12464681.8 24184922.93 7602808.169 17941275.72 8124515.427 18596306.88 19834169.94 18029125.37 8887578.755 12009207.47 16435636.42 8070957.514 8837380.005 11661545.87 25007667.51 16217545.66 17190559.16 19942291.17 12985242.25 24216632.74 11898613.58 10965612.08 14213008.99 15064341.58 14956622.97 15993144.7 12395031.4 17875381.14 8793198.549 9827016.244 9568334.571 7748287.86 10158785.29 5512887.627 5537364.935 5240660.04 6052274.928 6625779.784 6757737.067 8852280.474 8569315.309 15573641.76 10999715.3 7099763.364 9506561.37 12135124.43 15133778.18 15138506.47 25536568.02 39574528.66 13256189 15920652.92 18944332.13 12447405.22 16344315.37 15319339.87 11532211.01 13885148.75 14607676.09 14804856.68 9283983.211 13138926.85 18107121.55 19742262.76 19780724.58 17370614.58 17737409.42 19768807.86 19874229.73 12689589.09 14352976.98 11943915.84 14336877.03 17456831.55 10027467.61 15337666.72 10077620.45 22085861.25 14200806.49 13945467.22 9512509.323 6123775.95 6805194.38 5765671.234 7076747.211 8689045.619 8881507.756 12591343.36 9181717.027 14100212.45 11661941.09 11157409.05 17920976.44 15942112.84 13479939.43 23883255.65 25571369.85 13812043.77 14850552.89 17376374.13 17924885.04 13912877.7 31238111.73 28589029.68 13759611.74 13709576.58 14389858.78 8590141.769 12728757.85 15349856.76 18906880.33 11456641.24 14534394.42 12579457.81 9446410.851 12801853.93 21338621.53 11884626 11855309.71 19637803.62 14079147.21 15956802.28 7842746.412 17091163.01 9982243.519 9311508.136 8637397.686 8808498.89 6945860.798 9956817.833 C15426 25-Bis(iodomercuri)methyl-p-dioxane M+Na Unique NA 794.8146 64.8 4 794.8439_63.9 0 0 0 0 0 0 6434130.959 0 0 0 1100519.299 0 5173159.481 10457290.46 11228222.8 5534682.546 0 0 0 0 6713868.065 9034037.134 0 0 0 0 0 0 11847481.76 11617607.31 0 9719855.951 0 14038842.8 12693512.28 0 0 5391910.796 5236212.16 0 0 0 7304000.51 7055645.743 2450644.532 0 0 0 0 0 0 0 0 0 7122110.715 0 2393392.523 0 0 0 0 8141807.784 0 8542968.04 4278293.523 13299107.98 0 0 0 8402863.322 0 8612573.091 0 0 5052818.954 0 0 0 13186592.5 2426597.905 18521499.67 6613976.96 7505433.244 8328928.869 5161717.815 6036107.834 20213119.31 6059042.746 11330325.63 8934085.546 8302661.219 0 0 0 0 0 0 0 0 0 0 0 15043601.52 5342113.133 8390036.076 6796807.63 12437286.06 11987726.99 9227254.885 1048372.319 0 0 9663813.494 11131572.61 12448425.71 0 2722135.51 3112360.298 6476269.569 3764658.518 0 0 5228075.078 6927922.004 0 11532134.32 11311555.7 9551514.587 1924017.639 0 6591859.209 14253066.9 4726364.391 11942785.95 6025050.831 8114780.015 10001414.28 7989850.364 0 0 3873628.692 0 0 0 0 0 0 0 0 0 8641669.407 3820815.645 0 0 8134109.514 4965415.077 0 0 0 0 15027844.49 0 8299433.775 0 0 0 6142705.957 0 0 4076513.649 0 0 0 0 6482721.685 10348787.06 6110707.729 0 5215063.258 5969462.9 15509587.9 9782757.238 12356297.93 9064396.921 9548769.224 0 1759629.986 0 0 0 0 - - - - - 794.8439 63.9 4 794.8866_47.7 0 0 0 0 11584605.24 5357075.997 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9975300.259 5400363.748 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7047048.278 5967506.462 0 0 0 0 0 0 6534664.117 6510821.944 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6463171.248 6582976.394 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8982306.105 8585200.348 0 0 0 0 0 0 5987906.274 5885152.523 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6211391.954 6511121.634 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7767366.288 8135409.685 0 0 0 0 0 0 5436291.283 5695820.603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5716427.967 5553824.649 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7583094.609 7626301.214 0 0 0 0 - - - - - 794.8866 47.7 4 795.0119_60.9 0 0 0 0 0 0 157061.5769 840394.8868 0 1231407.025 1129770.623 1209211.007 0 934225.3383 0 1051363.09 0 0 539748.5319 1054318.817 1032825.712 0 0 2560341.661 0 0 0 1707480.199 0 0 0 306386.7521 0 0 617355.5418 978253.6004 2100282.52 0 0 0 0 0 1278178.175 718552.5455 0 0 0 0 0 0 0 0 0 0 0 730593.8398 646472.1044 672711.5394 0 3099477.685 0 0 0 0 0 0 968536.9531 1628800.774 1253891.247 894926.6763 0 0 0 0 0 748795.528 0 678342.4721 564866.4242 0 876863.7946 0 836940.8974 867037.3484 0 1261299.103 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 573350.2812 0 0 0 0 0 0 0 0 1216643.133 0 917003.84 0 0 0 918882.8788 991674.8773 1396619.253 0 0 636296.5017 0 0 0 0 0 0 779946.0642 0 0 932528.7152 0 953292.0463 611072.4659 956458.2881 0 988815.6009 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 759448.8371 0 1045757.318 0 0 0 0 0 0 0 0 0 0 0 1045152.557 0 0 0 0 0 0 0 0 0 897650.6216 0 0 0 0 0 0 0 C18777 Chlorimuron 2M+Na Unique NA 795.0119 60.9 4 795.3154_65.5 3108506.076 2192415.318 1803623.311 1213829.455 2683930.827 1746130.884 2666737.044 3489406.531 2534433.605 3981102.084 3335444.715 3872922.385 2866956.319 2744854.304 2188075.186 2818992.883 1782737.619 2859033.055 3026033.68 3397135.421 2860559.33 3988403.039 1345499.674 2714469.971 2119353.929 1947494.866 1756894.261 2849855.285 3493705.403 3011487.35 3953915.563 3176898.617 2883797.518 3145538.368 3907550.691 2862499.227 3175686.054 2816922.727 3110623.97 2248518.206 3599430.649 2803795.601 3107555.734 3401972.377 2253101.806 2668287.189 0 963734.9783 1755268.758 4175064.019 3805987.539 2583719.655 2364813.975 1921308.803 3443283.658 2815121.948 2944314.641 3018867.918 3499273.339 2525048.745 2899512.543 4242891.995 3209390.816 3395281.223 3365749.677 2797983.486 2171890.019 2627485.876 2406808.794 2204985.718 2848976.276 3530605.532 2181036.265 1326195.706 2883933.16 2222825.196 2765020.269 3139864.26 3910374.761 2108077.746 3398249.937 3057975.619 2968701.899 2040344.817 3069725.886 2790401.583 3029551.016 3053087.815 1849702.597 2127561.992 3127888.802 1968095.502 1922799.74 2122329.675 1081896.429 0 1683319.833 1556555.955 1085646.928 1142531.78 1822024.971 1095005.364 3136721.887 1929082.753 3135983.399 2798482.906 3690127.673 3109681.173 3094058.515 2193019.539 3629999.494 2475139.429 3145729.674 2411036.873 3140489.772 3510345.262 3215792.203 3806890.999 2675093.021 4120543.101 1632293.333 1309380.906 2802325.171 2799077.239 2120089.833 1798318.964 3746785.488 3793795.848 3372733.543 2393782.102 3266071.037 2422803.453 2408518.22 2139005.051 2941877.502 2980881.727 3377244.166 2213628.498 3917811.235 2993372.628 2432469.681 2347434.788 1616140.273 3261193.118 0 1864277.804 1569769.229 2144098.034 1423005.047 1589368.182 2473573.898 2116095.948 2033966.397 2061679.633 2413747.037 2200347.934 2691546.59 4921821.487 2045990.873 3273301.926 3001367.392 2695812.385 3605741.331 2371488.528 3561728.44 2967773.621 3053530.471 1593270.255 1456763.358 3394652.295 3929623.526 3440252.862 3216217.054 2629343.989 3642318.488 3520901.726 2347686.025 3523425.408 2027719.615 3273912.821 2200137.567 2281718.468 3657469.964 3093808.716 2739223.403 2198082.248 1942854.029 2081332.35 3607598.912 2269362.023 1411754.923 C11093;C15689 Cyhexatin;Aureothin 2M+Na;2M+H Multiple NA;NA 795.3154 65.5 4;4 795.4571_56.2 2275105.8 6337031.24 5648777.884 5733878.755 3814842.702 2442863.794 0 4826872.627 0 6031583.191 5044255.438 0 0 0 0 6185816.793 4941293.067 0 3601246.34 0 3820944.798 0 2827362.496 0 4444279.986 0 0 2225932.122 7286593.892 7112395.151 0 0 0 4707848.022 6247693.707 0 0 5186259.175 2796151.291 0 5289141.481 0 0 3408802.453 2158544.795 0 4203939.878 4853173.174 10015561.41 10002489.81 7709981.278 6765291.594 2323525.994 1883047.206 4480875.501 3447248.821 4379864.657 4535562.116 4227612.36 4328818.864 0 6248491.484 6260719.966 0 5359540.024 0 3388800.007 3631367.171 0 0 5096882.067 0 2784047.995 2732305.014 0 6088735.666 4750651.73 3733550.274 0 0 1635260.591 3425733.062 1823487.065 4504762.479 3527385.991 5975545.862 4206800.102 0 5127001.507 0 5722832.315 3730386.706 1957834.567 1247776.666 5718008.796 5559971.19 8110111.95 6766246.802 5694450.689 6534280.226 1725973.71 3332400.566 0 3804751.681 3570074.646 9108682.877 4550270.348 5226873.248 6483200.839 5180609.762 5812842.446 3727755.417 0 4659558.828 3198908.671 5975656.51 4064599.533 0 5533816.829 0 1726555.19 2367424.065 3772550.147 5057658.923 2749297.925 3523064.062 0 0 4844026.274 6140944.806 4988278.491 0 0 5113635.895 1648278.459 7781765.34 0 0 0 0 2926669.756 0 4704246.261 6147824.095 7757663.339 5898938.544 6191697.875 5983405.234 3118950.462 2873796.158 3134295.644 3341695.872 4221318.513 4274013.137 5602229.054 0 3151605.773 3611110.152 2742561.208 4146158.064 6323049.422 0 5748890.724 4626236.496 0 0 3994265.754 3021743.616 3123339.187 0 0 1759923.08 8473408.682 3620774.549 0 7578890.683 0 4563786.77 8963554.374 4473102.946 0 0 0 0 0 3631182.595 3533198.326 5951229.5 6520213.847 8900642.441 2827852.282 C08984;C15660 Spinasaponin A;A 77003 M+H;M+H Multiple InChIKey=BQPYEFAVIPEQIK-UHFFFAOYNA-N;NA 795.4571 56.2 3;3 795.498_28.8 10443971.05 4415886.947 0 0 15753548.91 14815673.52 13488196.96 19432331.19 17143521.96 25477442.61 22023369.3 18220147.23 24959485.1 23213353.25 15653033.5 25106041.48 16531971.03 16636656.48 29180946.17 14158521.42 15007396.72 7888041.598 22181989.43 11163198.73 19960411.81 21574557.45 17731945.11 22825793.77 21251904.86 0 16214726.58 25256575.71 28987159.71 18646351.45 17233378.56 0 15293173.31 15720791.29 22703440.2 14525454.08 11731531.03 24368222.94 6529199.071 13032470.54 14615440.86 18252796.78 0 0 1594755.52 9302046.279 0 0 14523475.93 13223718.4 11055464.92 18909763.48 11856268.73 10990820.32 10008585.55 15262250.34 15538453.16 15272148.88 10859043.3 20002976.11 9570884.601 25886080.23 16731473.16 32350857.45 22621295.26 23271942.82 21707835.51 26183153.55 15275660.08 15700780.69 21199686.36 22542044.67 15215651.96 32429130.16 13481767.28 0 23314306.51 19833053.53 14287526 6944819.737 13050827.43 23766562.85 21020213.52 26207427.16 19375147.89 22485417.1 19031940.75 19405734.42 15920607.4 15465881.79 0 0 9699041.975 8171876.212 0 0 13007459.06 12604355.54 17619274.9 22220438.98 26539957.4 23658871.47 17593682.82 11560057.79 0 22115187.97 9777107.78 17999131.12 0 15556662.26 23289948.89 9807788.362 13576776.14 0 24237900.69 0 15697514.15 13760615.98 11449132.92 18664284.07 17826416.4 7921192.839 31631550.34 24089248.51 18432712.35 16121104.91 22665466.81 25254816.02 23307933.34 13393229.22 16964259.55 18544364.6 23762133.16 25055538.02 24734760.88 18175360.63 12084232.61 14524846.37 0 0 9129475.086 12059594.96 0 0 15132551.86 15618226.11 17587941.15 18291801.05 19802839.48 18087200.22 9724149.926 22653680.15 0 0 20473187.42 25260276.69 25493385.9 17582174.68 15109717.38 16087203.77 10771163.56 28508583.19 18823648.35 16214601.12 16849219.38 14372116.04 30758399.33 16696482.48 12024792.48 10927536.56 18270950.96 15468892.93 17206920.81 0 15481675.13 19060167.84 9209947.435 0 13995753.31 20337658.15 34394418.69 14066058.31 15088164.17 0 0 10848332.12 14569829.19 - - - - - 795.498 28.8 4 795.6057_34 7218040.621 7391378.251 0 8947968.912 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 426193.8578 2933541.678 794108.0297 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1521774.745 0 0 0 0 0 785585.3171 9447562.731 9149605.179 8556557.068 8360111.715 11272627.57 11385075.77 1371243.449 1158642.513 0 0 1726121.218 0 0 0 0 1789212.82 4117536.844 0 0 0 0 2074921.249 0 0 0 0 1640880.12 1459392.03 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1346186.632 1361171.668 10628058.19 10813371.51 17643478.89 10919839.41 11523038.41 11822070.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9473070.913 9880145.211 8437095.432 8487694.157 6881743.817 8405008.885 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9095442.604 11362755.89 8419325.76 13977620.96 C05815;C16695 2-Octaprenyl-3-methyl-5-hydroxy-6-methoxy-14-benzoquinone;Plastoquinol-9;Plastoquinol A M+2ACN+H;M+2Na-H Multiple NA;NA 795.6057 34 4;4 795.669_25.9 0 0 0 0 118796.634 86714.00001 0 1065777.464 1500102.074 830212.7849 0 0 0 0 1778341.267 0 882860.9943 4259582.691 2374585.032 2884013.563 0 0 231832.0899 0 0 0 0 0 1854223.401 0 0 0 0 0 0 0 0 0 1068550.145 0 945367.4576 0 1353039.805 0 0 160198.2977 0 0 0 0 0 0 525816.3796 840650.7076 0 0 206745.9152 3752272.02 0 0 0 0 0 0 0 0 3362121.909 0 1450507.709 659526.064 0 0 538836.5158 806988.2651 971451.6742 1187892.79 0 0 1012624.823 698500.2106 0 2077353.74 0 0 1932255.622 0 747517.2734 0 0 0 1307501.697 2200725.019 515931.7794 488435.8796 0 0 0 0 0 0 461400.2832 545154.1521 0 0 0 0 0 2747444.633 12367414.45 0 0 0 0 0 0 2065055.208 0 0 0 1557989.646 548744.1505 628912.0704 0 0 0 0 0 0 427060.6153 1332337.149 1247633.874 0 0 0 405202.5607 1718896.27 2428585.071 2602970.203 2531934.839 0 504815.6307 623725.1263 0 0 0 0 0 0 605880.6754 743628.0834 0 0 0 599975.2313 0 1524076.482 0 0 0 2163175.333 0 2653907.434 0 0 0 0 0 778963.9848 816310.5246 0 0 0 0 0 0 0 0 0 0 2466451.217 5085907.739 0 0 0 0 719896.9815 682036.7476 0 0 0 0 C06543 Solanidine 2M+H Unique InChIKey=JVKYZPBMZPJNAJ-OQFNDJACSA-N 795.669 25.9 4 795.8135_65.5 3193649.368 1880748.352 2688167.553 1234917.021 2279480.721 2184364.107 2399094.353 3345352.03 4695102.579 7543501.469 6736867.816 6371235.469 3478852.464 7409161.003 3369964.798 9974521.169 4473337.034 3443589.281 3028668.68 5684206.488 4753044.688 9311711.699 2154738.268 3769448.57 2795190.392 2169437.012 3563368.547 6074094.184 4240540.409 9894767.286 4263645.769 6237849.574 2405008.237 2966412.113 5024361.467 5517496.095 5737286.389 2659766.529 4386460.435 7386373.349 4161875.25 2733151.037 3795473.338 5963011.877 2016591.142 2210924.762 1156375.36 2693789.641 1071547.383 1438319.628 1112914.221 837113.8362 2051336.692 1774959.495 3527756.244 8245057.715 6370549.848 4887858.196 11254883.01 7060457.949 6672452.023 5220004.822 5804188.667 6265627.279 3494388.721 5635799.198 3101669.906 5173843.625 4883284.379 6219193.172 5595995.713 3253118.005 2492086.595 1838702.792 3202978.396 3317940.935 4931628.86 3751326.709 3618108.026 3443682.373 6725075.523 3701223.514 3013987.961 5289468.199 3509741.438 8875306.298 5110109.626 4201227.733 3165917.962 4951720.807 4360578.809 3084508.89 2135547.309 2026072.035 1582696.07 1285903.075 1279998.988 910814.2787 1604531.669 1674420.515 1844237.278 1659116.212 3546849.251 3243891.89 3180519.358 4658602.102 4343266.025 9662037.519 8403926.022 3941540.571 9144845.091 2573426.779 7142770.198 7754739.55 2936780.392 5147427.321 4437546.561 5011771.105 3094531.105 5847638.23 1849966.653 1953554.701 3331911.962 3286749.587 4771171.047 5740332.212 6242598.667 5837629.856 3308045.918 8111611.552 4693602.662 5746749.18 3109292.75 4486019.997 3347764.026 3036511.659 5821772.008 4738922.22 5424112.573 2890441.182 4263775.033 2104243.041 1822505.46 1045034.749 1422698.87 737090.9139 1144142.85 2979573.449 3628897.425 1988141.567 4602556.044 2718213.149 3229616.338 3863253.627 3606548.644 4058108.197 11635143.82 6472628.966 12013289.97 3713624.866 6559111.985 7043236.277 3901822.399 6485207.425 3848387.409 3738521.594 4075584.742 4676757.883 1918824.888 6595401.427 3597119.998 5018763.511 4284646.907 4836398.049 4161809.819 4577367.093 3963413.747 3131472.548 4775095.551 6316367.333 3661076.094 3358949.178 3938640.089 3195593.862 4181283.587 2916843.56 2380252.543 1317407.292 1299582.329 695345.9168 2093806.694 - - - - - 795.8135 65.5 4 795.8861_47.8 0 0 0 0 0 764712.7821 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 934274.1337 1003240.795 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 888438.7039 1624117.821 0 0 0 0 0 0 918100.2491 1376822.395 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 883182.4072 1034057.689 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1295106.824 1720843.04 0 0 0 0 0 0 887262.4302 893263.812 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 883990.76 1029940.795 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 913662.0567 1192861.25 0 0 0 0 0 0 523761.5217 633191.703 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1225534.511 924784.5667 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 850036.6884 951528.5793 0 0 0 0 - - - - - 795.8861 47.8 4 796.3149_65.4 2168373.486 0 0 12997877.58 1955719.243 1866579.045 2318960.459 2276477.159 2034445.293 2285501.221 1845652.464 1796852.579 873283.9037 2029330.384 1738076.564 2585507.613 1884471.397 2817937.574 1556115.111 1619443.398 1452239.184 2754010.304 900758.132 2639111.232 1932331.824 1082662.098 1561096.5 3212791.381 2633758.214 3123569.216 2704812.457 1702574.848 1249992.043 2639544.429 1458703.01 3608371.384 1825324.495 1809199.422 1749547.371 1199078.47 2290360.959 2292956.058 1771173.446 2555128.966 1035068.339 661143.3398 6114632.818 0 0 0 2122385.817 0 1103749.822 0 2654062.228 1709183.699 1702544.703 2794336.425 3375637.05 1493859.172 3640331.367 2261288.283 3221961.009 3261561.59 4553411.479 2607471.831 2387712.544 2544284.53 2194332.223 2408601.662 2722784.363 1470795.03 628243.7316 667956.7737 1584828.135 1467636.775 2913311.388 1203283.639 1914470.279 2762742.775 2353110.781 2140542.571 2689202.051 2639147.856 1220179.369 2233796.975 3110379.261 2814875.015 3488737.168 2482423.391 1263484.152 1292565.687 1454654.395 1939777.507 0 0 0 0 4767918.333 0 0 1663852.097 1484641.446 2350366.761 1578691.786 1824109.4 1896802.841 2579215.665 2852492.233 9140454.471 2623293.256 5194563.578 2159524.92 2175016.038 3129403.061 2212525.811 2265970.135 1798445.692 1426610.9 1836701.344 1142347.093 1982747.644 2114090.212 1990266.98 1776930.114 1830379.556 3947384.7 1938175.545 2094323.664 1888210.141 1884842.497 1766039.24 1687114.033 1796966.394 1765023.405 4454405.184 1653304.285 2007768.848 1640792.014 2185564.518 1783617.776 1235606.263 0 2481760.071 2541957.042 5907052.275 0 0 965574.1829 1847833.953 1699948.132 1849526.135 1694524.253 1440951.072 1078643.664 2580118.34 879725.0454 1608750.614 2654184.015 2125369.728 2670715.083 2079638.901 1454772.553 1903619.916 2817440.63 1586761.02 2806733.816 1200849.9 658796.5147 2962181.842 1892176.73 1497122.866 2013381.601 1463786.543 3614564.11 2341645.615 1262905.832 3928882.595 1676163.696 1791023.955 0 1549073.616 2576760.925 2316280.426 1845427.856 1282999.421 1661943.766 2722697.486 0 0 1137100.288 - - - - - 796.3149 65.4 4 796.4178_56.7 0 11043286.6 12738899.94 12035983.83 8445373.707 7166381.207 6061429.518 6175165.65 6016437.148 9590384.786 8050679.252 11565380.36 13229356.23 0 7164176.515 9449108.817 4974534.314 7042241.275 6990563.603 4765630.991 7308681.723 4415676.332 3646726.846 14066853.15 12513357.33 5128196.882 0 10854384.03 10280455.54 10502219.2 2589596.443 5850889.478 0 0 7893826.528 16087649.77 0 6646517.708 0 6398932.562 0 9335009.619 22160214.07 0 4330527.961 3808661.757 13972458.29 15862393.89 14921926.24 9255604.539 13004553.4 8900548.933 2989182.943 3379330.413 7341462.343 7164312.817 3016742.281 0 14009739.92 7676210.551 14179099.31 0 27255677.94 10624146.68 0 7760820.545 4234603.788 5268648.64 9552149.912 6061508.795 0 0 2532331.175 5829692.472 18267972.93 7664308.66 0 7012540.847 2855276.968 15842930.21 3961914.611 7436521.788 0 14869371.96 0 11537335.21 6689568.511 5140211.174 9864440.611 0 0 10352726.82 6410703.341 6051782.888 12857947.94 13397056.18 10353561.89 14408919.48 9702025.314 11123837.11 3670839.817 4173651.817 12584407.71 0 9670555.582 7144111.251 6634895.849 15725682.47 13637198.72 7877121.281 19133249.23 6932517.116 0 4640703.229 4861155.302 8779472.824 5007777.288 0 4252194.143 5634420.97 3173766.967 4016862.337 7821464.937 10641752.35 12816919.97 10110051.05 6574790.179 0 20314793.37 14627849.67 5554113.571 7791105.266 10214153.12 0 0 7731326.711 5102122.596 10910489.49 7344812.885 10927906.43 7875557.894 6412290.361 8710599.255 12426290.04 8343517.209 8023044.521 9167790.227 10155950.16 5323184.589 3953826.09 12358328.04 7275302.407 6601179.382 6445299.926 4429558.448 7286030.198 14750528.83 13135582.12 6325640.116 8320694.581 7312122.396 14636861.88 0 5499000.174 16859239.11 6455269.175 18953977.01 3830431.223 4189816.037 4988569.433 10172096.92 0 8677005.679 14609492.12 10792434.91 19002683.56 0 5015952.141 24030420.44 4356906.789 8886621.847 14674481.35 6770067.267 6475081.783 7941251.228 4612581.366 6808038.089 10871006.87 8241510.716 11844722.34 6858146.975 C11957 Avermectin B2b monosaccharide M+ACN+Na Unique NA 796.4178 56.7 4 796.4647_55.4 0 3297145.077 5249135.677 3152319.464 9239530.448 4692816.489 0 0 6020841.956 6828741.934 6728253.776 0 0 12017169.78 12149573.15 6770280.281 6063465.823 0 13753046.75 7284741.461 0 12022863.78 6240216.275 14999906.12 0 8405739.429 0 0 24028327.61 6675524.767 0 7283341.331 10504553.8 18310230.12 11358473.26 0 16355969.49 4046280.509 16122142.41 11173895.19 28542009.47 13922439.23 19648120.82 16011624.13 7133863.327 11282205.89 1802144.259 0 0 1286488.212 6911230.237 0 7115224.248 7595896.829 10737942.09 4066271.604 7956162.095 14362811.4 13609951.03 4280371.932 11207780.44 27673513.52 23233652.71 0 17369384.51 5365237.491 11755780.97 0 6825497.013 1427683.507 16941606.81 14165590.51 3381826.015 3236607.876 9841076.006 7250229.713 19288718.7 0 11160187.85 12942092.26 6939710.441 8181240.58 14959109.68 0 12879474.15 11778965.58 5131223.844 7075591.979 16601521.72 13086456.55 13571419.71 17712138.55 5888432.481 4560449.494 1554709.958 0 0 0 0 0 6013261.989 5869115.088 11475136.16 0 11482878.7 6455453.904 9763831.191 14166312.73 24033718.49 8404270.934 20481634.95 0 19903053.23 10932507.36 9165562.804 12080062.45 11328949.98 19459368.89 13496217.68 0 4420665.811 4213737.872 10450773.56 14535086.92 0 16729960.13 6390863.552 19013662.27 12035140.05 0 8446990.785 7434951.931 10526322.22 13023478.49 14328701.11 0 8921478.443 16178344.47 13928093.76 7570219.869 4572970.594 4877066.183 1446626.78 0 0 2334719.586 2005234.614 3502205.729 5852588.976 5775506.51 19365628.39 5850239.617 5751714.41 7477195.63 12542387.87 15030831.82 0 0 0 7588533.897 0 17564630.09 25926171.24 8588527.261 0 8974256.538 15213266.13 5783672.109 5314134.769 13641133.41 0 18293975.52 8803087.609 18825783.42 8924189.857 0 20459279.73 5693103.6 0 10599092.93 13549010.58 31752782.58 12681074.54 10022677.64 9159403.803 7863474.357 6152960.667 2765917.866 2374933.968 2814535.88 0 - - - - - 796.4647 55.4 4 796.5033_31.7 0 1063825.41 1466718.579 0 6957726.23 6778393.746 6557707.693 0 10809595.15 11731827.23 11279205.98 6783245.631 9347567.907 9213338.175 6306761.604 10429026.74 6682066.378 7450516.859 10597219.79 6781830.344 6948774.161 3798780.06 11828255.23 6023885.41 7154335.472 6634477.056 0 11350921.2 7428628.883 0 9754204.492 9639525.893 13232349.97 10347955.18 7254288.193 0 8927695.839 6705301.281 19279560.02 6956735.333 5663168.692 8628806.36 4090172.643 0 6617058.426 6354281.708 0 845993.4945 1716517.785 3526253.939 0 1797898.333 6678134.291 6962791.519 5962750.856 9250537.35 6749667.324 6218023.483 0 4833771.199 7400850.782 6355014.254 0 0 3544592.581 10362972.98 0 13344560.65 9844964.096 22400036.56 8379733.936 6978562.263 9981565.317 8163468.249 7277972.534 10558137.54 6410569.947 0 5603184.501 0 9127186.26 9059565.451 6360458.487 0 6222368.54 8602403.725 7861345.682 12664132.8 10032753.77 8418592.477 7581062.245 7893552.788 7924072.21 8063669.796 1476895.902 0 0 3671592.306 0 0 6678786.551 7413895.323 9249686.142 8308620.979 9960625.636 10669432.33 8732789.804 0 0 9006630.33 0 6662155.502 8116423.625 6296844.204 7493290.757 3947099.481 5959893.828 4611989.127 9265726.136 7588706.033 8849999.063 8517985.296 3859994.415 7929326.091 13099785.38 1874362.048 15562357.93 8527833.269 0 7128085.977 10931108.93 14466572.41 0 5715772.168 6702899.137 8480668.631 14225008.3 7357629.227 9488308.262 7405973.983 6677257.203 7131698.968 0 0 2750925.535 1930733.159 0 0 9988492.609 11219805.33 7382031.868 7051590.757 8353718.75 8200740.633 3967588.959 10914531.35 0 0 9491401.629 10172344.15 0 6029923.167 0 7881122.828 0 12039519.96 0 8793177.57 8668465.421 5331491.2 0 0 10629380.12 0 7256320.12 0 7202135.264 0 0 8425124.46 2183892.346 0 7177589.894 8798385.036 13831839.24 8055749.515 7745560.747 0 0 1166936.338 0 - - - - - 796.5033 31.7 4 796.5249_51.9 70808781.1 102794717.6 83563831.32 81742874.07 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16267264.38 0 0 0 0 0 16078090.11 0 0 0 0 0 16422701.13 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90899678.42 92726261.73 126367724.9 73116958.5 101297198.8 96411305.35 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9136494.996 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104705994.7 100917671.6 88060150.65 100881671.4 77968952.74 89560458.98 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4815916.085 0 0 4649964.768 0 0 0 90509020.78 84306344.19 115924369.4 108314354.5 89159953.39 93969718.08 0 0 0 0 10759998.48 0 0 0 0 0 0 0 13282847.26 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 85204456.12 82649657.9 119807261.3 93518727.46 C17544 Chikusetsusaponin Ia M+ACN+H Unique InChIKey=DGSOBIYFLJXVQZ-UHFFFAOYNA-N 796.5249 51.9 4 796.548_43.5 0 3664837.311 4064684.4 3947051.79 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1290087.371 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4160279.026 3789179.844 4954447.728 3873421.531 4354915.168 4270647.339 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4824745.137 3974193.933 0 0 4059836.031 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3873823.821 0 3571825.873 3590008.507 0 3826072.621 0 0 0 0 0 0 0 0 0 0 0 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507746.9579 2990076.544 787769.4272 0 0 486120.5362 709643.505 0 1090554.823 1203761.351 1894873.992 1090550.339 0 0 0 0 3606381.654 1334009.954 0 898444.861 806178.5705 0 1251071.773 674136.8372 2139988.115 713660.7199 182080.3974 1775896.668 802894.4269 0 3110248.473 694312.2015 1056437.444 0 0 0 0 0 0 0 0 0 0 0 1363489.389 1174277.726 0 0 1186773.531 0 899215.8594 0 0 1994462.149 0 1428863.533 633972.8092 459186.6943 0 1336175.438 966180.0427 1074468.625 0 0 594942.036 0 0 796996.4278 723183.4384 0 1003128.937 1032413.268 523806.8751 1710883.522 655455.7205 329984.4507 1472612.201 1017106.977 1253465.179 0 1141187.813 0 0 0 0 0 0 0 0 0 0 0 671785.2606 0 1079169.918 0 0 0 0 0 984624.3697 1148610.245 0 1240519.283 0 0 0 0 0 0 0 0 0 0 0 1254393.632 881684.7022 694755.063 0 0 0 1485634.663 739646.6405 0 0 1358741.101 946323.5176 0 0 0 0 0 897417.9459 C12675 Benzylhydrochlorothiazide 2M+Na Unique NA 797.0088 61.2 4 797.4535_56.1 0 3550592.261 3491827.279 2869377.885 0 2123123.717 0 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3166388.007 0 3275445.479 1939314.698 2033880.836 1858809.832 0 2020681.969 1184992.102 1185083.05 0 4151493.655 3832000.623 3662921.362 2067707.962 1398840.874 0 1942541.748 1436124.019 2779157.089 1511433.278 1641054.415 0 0 0 2664796.305 2346030.551 1908087.128 2487006.918 3950331.705 2587208.595 4004106.823 1625921.136 1789223.408 1284452.391 2055182.444 2608472.66 2876764.869 2853402.01 1247437.731 0 0 2591603.769 1795811.48 2262850.726 2383333.178 0 0 0 0 3042517.414 1425986.994 1994712.412 1793482.907 2640379.99 2590332.641 2536315.892 2256338.008 0 4709551.734 1725359.927 3260543.108 7029323.376 3286950.412 1120881.779 3657632.813 0 4120848.238 2732163.887 1907406.295 2027336.32 0 1969559.785 1848232.509 1225853.673 C02673;C09226;C11965 Desacetoxyvindoline;16-Methoxy-23-dihydro-3-hydroxy-N-methyltabersonine;Deacetoxyvindoline;Mitragynine;Avermectin B1b monosaccharide 2M+H;2M+H;M+2ACN+H Multiple NA;InChIKey=LELBFTMXCIIKKX-BVJUKVBNNA-N;NA 797.4535 56.1 4;4;4 797.5032_27.9 0 0 0 0 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820215.6894 0 0 0 5482042.328 1019973.356 0 0 4285064.903 3011394.598 0 0 0 0 0 0 0 0 0 0 0 3183911.489 0 0 0 2006111.638 4789847.483 0 0 442399.4259 0 2599599.104 0 3524340.73 4693234.209 0 0 0 0 2550704.044 0 1329974.083 0 0 0 0 0 0 4276460.072 0 0 0 0 0 0 0 0 0 6192064.66 5577018.421 1247918.464 0 0 933908.3172 0 0 0 2953701.35 7190452.52 0 0 0 0 4028310.854 0 1091884.183 0 3086528.168 0 4374537.004 0 149633.2562 1556287.505 0 0 0 0 0 0 0 0 0 0 C12160 Myxalamid C 2M+Na Unique NA 797.5486 27.8 4 797.5872_34.3 4456176.202 5776844.452 5200274.913 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7158880.737 5048613.768 6516901.085 5751489.645 0 0 1312888.942 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1017512.539 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6809963.313 0 0 8733632.342 5947909.56 0 0 747862.8562 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1109925.649 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 589360.342 0 5682138.373 0 0 6300603.795 4926659.609 0 0 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826062.3677 0 0 446405.1437 0 0 0 567227.7669 1298260.028 0 2312634.54 0 0 0 0 0 0 0 0 0 2607664.671 1990429.634 635823.1043 1199372.956 1393488.776 0 C17544 Chikusetsusaponin Ia M+2Na-H Unique InChIKey=DGSOBIYFLJXVQZ-UHFFFAOYNA-N 799.4499 55 4 799.5524_27.6 3199229.413 0 0 0 0 0 2390832.081 1892456.237 3380906.892 2366101.379 3736077.874 3053548.571 8084751.415 3425363.892 3147801.544 3729819.403 3334009.897 4385975.773 5780594.541 3532385.308 2151376.389 4279236.483 0 9228749.232 0 0 2845741.24 7320351.716 1463789.091 17608555.21 7102055.925 3285381.86 0 2694871.866 4003852.293 0 3086232.418 1100155.068 2008500.355 3633784.093 3537328.08 1777308.264 2386055.446 2416613.58 0 0 0 0 0 0 0 0 0 0 4197213.47 1598000.785 0 1535871.799 3912773.523 2756978.471 2931041.176 2535976.017 7474622.753 0 3923872.266 7216144.428 3398274.552 4166397.972 4939738.514 1308793.292 7695815.283 2866289.028 0 0 2813362.629 5625773.859 3454694.574 3782236.869 1963158.819 4132345.534 4660183.695 4461314.43 5416718.578 3364822.572 5430382.59 2882058.742 2945792.366 2526291.322 2033017.424 1386884.887 4065942.638 5520378.577 0 0 0 0 0 0 0 0 0 0 2632858.534 5232732.773 1638746.026 1563934.431 4761578.5 7657341.509 7912789.2 5138107.826 1909773.742 1745163.998 4957631.294 3759475.019 5249808.33 5033824.393 4092805.15 3733399.927 3611146.026 4987012.814 0 0 2736527.045 6760186.812 7236965.7 1786864.651 2270803.578 5839659.442 5038797.206 3114881.945 2479403.185 2367475.754 5859205.224 6301322.319 3214496.639 4963034.251 2085955.418 3153957.702 5147056.557 4569798.922 0 0 0 0 0 15679484 0 0 1063476.343 1851261.983 2747544.986 1848557.163 3913877.621 2758878.898 3991055.145 1720709.583 11440705.07 14570675.28 4069604.946 2161144.758 3759216.942 2628519.28 0 2292971.868 3519955.942 3227497.802 4625192.328 1117610.119 1190718.542 3241994.507 2729138.106 4686572.812 2898335.222 3321741.199 3439937.945 4251767.799 2918728.223 5463879.009 0 3236141.94 3244301.539 3973926.501 3484561.242 2697531.093 1881814.104 0 1441222.94 0 0 12913249.87 6515183.451 - - - - - 799.5524 27.6 4 799.5652_33.6 0 16379528.41 45291592.62 16292799.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80325269.18 35446232.28 25147217.04 15976786.08 26847566.07 40200742.86 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 105591512.2 34102775.82 16146150.55 39866126.04 29230213.3 26759243.91 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4608060.805 0 0 0 0 0 0 0 0 0 0 88594075.12 29952022.85 15544220.17 0 0 0 0 0 3308294.449 0 0 0 0 2765707.366 0 0 0 8065592.171 0 0 0 0 3212890.555 0 0 0 0 0 0 4387911.96 0 3616337.192 3337302.009 0 3147229.328 0 0 0 0 0 0 0 0 0 0 64877536.62 66500853.85 27496901.44 0 C15861 1-Hydroxy-gamma-carotene glucoside M+2ACN+H Unique NA 799.5652 33.6 4 799.5896_24.4 23974590.22 124925463.3 479419443.5 453778509.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21830815.09 407683994.7 407855673.1 109229230.1 103070797.2 453483031.9 433264570.8 0 31869287.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 494542109.4 484423438.1 100038893.8 58500720.15 462947258.9 468162949.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 447160351.6 428967499.2 49711899.33 105769187.4 444869792.6 453500980.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 455329806.1 440413590.2 92595320.48 0 C15422 2alpha-Methyl-17beta-(tetrahydro-2H-pyran-2-yl)oxy-5alpha-androstan-3-one 2M+Na Unique NA 799.5896 24.4 4 799.7415_51.9 0 5846723.932 1398105.723 0 1365230.532 2739493.399 0 0 0 3856855.924 0 4699053.271 3791571.051 1203142.798 0 3329186.108 936182.283 0 1700107.229 0 0 3091208.577 0 0 0 0 2922748.096 2366831.177 3849217.53 0 0 2017330.175 3811373.241 3833532.214 1331293.141 0 807695.3844 2445273.635 0 0 3609169.023 513058.4871 2182612.073 1541896.27 4369668.311 918741.3263 268337.8181 3199609.261 11685835.82 0 0 0 0 0 0 0 0 0 0 0 0 0 5221441.222 0 0 0 0 0 0 5281435.4 0 1471508.974 0 0 465256.1147 4416716.353 0 0 0 0 6998671.352 3443169.839 0 384067.8097 0 2081237.284 0 0 4559013.002 1507830.491 0 4850053.831 1128302.345 4320476.068 0 0 0 839456.0945 0 0 0 0 1543029.631 2590340.931 1336786.175 0 0 10816365.33 5635818.169 4797344.061 650337.119 0 1809389.902 1116565.347 0 3140170.776 1876327.751 0 0 1247002.969 0 0 1333603.917 1565792.909 6802045.461 5026958.49 640707.6688 0 1718406.285 1174546.344 1618247.142 0 0 2307226.028 2507412.91 2857631.415 1110699.488 1063828.935 0 2933144.087 2291241.847 451761.8354 0 0 1812175.351 1345041.445 0 0 0 0 4521563.12 0 0 0 1961324.722 5931149.401 1037548.065 0 0 0 2649416.365 2197676.39 0 0 2040426.471 863288.17 0 0 0 4282488.823 1632738.109 2403861.411 0 1543112.671 6093618.332 10179190.69 968375.5632 0 3371590.974 0 1340611.133 0 1619908.587 3564448.129 2135159.721 982959.3081 1231584.358 0 4005090.565 0 3099981.596 - - - - - 799.7415 51.9 4 799.8293_65.5 19824855.9 7745759.79 7356600.918 7269030.899 10128862.19 9899236.411 11439393 13614417.65 14226323.45 22872605.5 18504826.32 14665232.67 9763683.885 10077985.84 14167084.8 17449396.84 10510479.22 11149548.51 13888893.44 10600878.12 9775992.313 18692961.28 9432466.093 10913796.83 13057045.88 10042018.62 10494430.64 18947953.44 10248677.65 14363530.15 17441917.17 10894709.98 13208624.98 10839470.44 14252779.3 10246099.61 12709825.44 14256890.37 10159829.29 10681441.52 15246642.92 14038113.5 14223942.19 11178285.63 9876683.103 9354627.738 6571151.135 6660525.744 6497551.834 5803176.214 5019086.334 5543715.23 10100914.31 10203932.37 13966713.4 17937755.7 12474593.77 24815158.4 13270847.89 11494938.79 14022247.24 13047505.47 26053848.55 12835658.91 14027037.35 12265555.08 16397382.74 11473566.07 11096125.85 16047362.33 17178362.9 11171573.95 8649235.909 8942311.871 11512628.6 11828087.04 17415136.61 10450803.29 11661227.88 12624850.89 12269374.26 12612638.8 17154985.23 11856500.32 17901948.18 14380860.64 11786513.64 10880830.96 11872686.94 11656406.57 11268429.79 10786783.16 8743815.636 9117452.977 4298967.934 4280600.211 5314653.052 2948486.443 3599189.61 2588732.076 8919725.987 8443025.744 15796596.24 14642731.55 12198033.76 13895796.94 14059697.77 14521306.35 13631267.5 15756117.44 13763697.93 13185787.85 16144250 14244002.31 12769629.19 13022579.45 13482524.28 13726329.79 11935584.98 15059138.35 8389312.962 9169252.626 13302616.92 13859896.95 11888818.92 12156053.85 14607317.22 13172019.02 21867815.55 11355047.66 12647272.36 13223753.97 11566895.43 12081724.99 12630836.61 13390298.8 19202160.44 12752325.53 12798132.56 20531428.56 9709518.491 9608965.882 2837155.51 2994528.206 2705915.472 1827910.568 5184000.74 4500667.014 8778819.332 8531832.322 14960788.42 14863301.91 12997958.42 13998282.04 12635602.9 14096523.74 16606904.16 15257139.92 14294693.31 13522482.54 15670099.61 14866153.92 12437304.65 14916393.84 14306560.5 24495881.05 13854424.38 8928089.197 8786639.853 14487352.23 13104628.88 16224316.67 13110310.39 12374974.63 13952373.56 14189829.97 15305535.46 14554017.93 15652437.69 12570603.69 13572045.32 12509213.79 16049233.18 11605480.16 11905430.42 11021456.93 11069131.03 3916201.502 3351833.648 2565660.977 7886827.028 - - - - - 799.8293 65.5 4 800.0578_26.1 0 0 0 0 0 0 0 2066597.369 2120393.023 2349961.474 1998925.288 2775196.849 3087350.659 1981675.473 2474825.954 3030096.763 3074836.005 2818819.709 2711994.14 2565618.316 1882249.777 2132982.032 0 3546623.561 0 0 1672176.914 5666565.137 0 0 3509148.784 1672530.809 0 1266194.987 2505980.283 3524534.809 2622327.916 682916.7696 0 2922837.176 2417171.155 1741410.037 1450091.414 1647149.972 0 0 0 0 0 0 0 0 0 0 3354211.447 1247145.617 0 2135607.563 3011904.234 1309158.383 0 1452819.323 3102121.844 0 2402009.097 4125319.301 2509540.519 1312987.605 3243578.069 934198.6997 5297330.437 3209540.203 0 0 1833457.332 3468973.126 2877544.578 2062525.386 3240911.556 4989317.39 2751555.353 2117813.237 4079545.491 2583050.499 2355084.802 1939833.494 1843054.259 1287319.787 2304442.819 1631924.533 1084687.687 2108926.196 0 0 0 0 0 0 0 0 0 0 1928470.402 2472539.759 1002609.723 1351916.414 2448802.206 5175021.514 5500692.984 6020204.904 1190282.752 1401518.131 3322136.38 3074050.892 4071940.082 2694390.832 2373675.566 2963554.523 1975283.771 2712199.889 0 0 1118799.074 3226294.655 1505473.107 1559577.982 1723945.882 3108066.448 2812795.791 2370675.114 1182252.916 1921211.456 5243283.646 3767104.013 1462926.916 3282044.258 984727.0199 1721540.342 3761779.111 2747226.81 0 0 0 0 0 0 0 0 0 0 2307046.957 2825062.107 1653655.975 2044935.812 1737621.193 521880.3419 0 0 2356340.614 1600753.353 1706128.169 1017564.089 0 1243496.803 2561577.848 3071094.89 3448467.876 0 0 2061231.833 4896777.314 5574210.307 2911822.278 3184813.365 2682290.76 5084938.754 1715735.267 5709411.748 4771175.445 2551123.066 1295915.57 3826336.38 1869318.643 2460423.397 641850.3533 0 0 0 0 0 0 - - - - - 800.0578 26.1 4 800.3304_65.5 8323332.039 9055420.923 11662891.07 4957189.792 3177909.012 6030603.07 2077428.657 9559768.603 2927022.304 7095266.56 7184471.927 7117235.45 4382781.714 7994255.713 5031378.365 5351347.792 4031894.036 6165662.732 6357059.775 7003978.836 2717093.323 7840178.083 3445002.031 5596424.647 7124636.267 7609297.498 3255458.131 5430139.836 5341094.945 6422319.43 7907728.357 4252977.393 5276233.926 5579643.126 4239753.947 2716265.644 4496030.152 7092892.381 5161056.707 7037010.876 4474750.696 3393153.897 6396399.962 4758673.788 1794012.547 2574655.842 2614057.102 4503354.563 3543341.255 0 2994620.093 3898659.485 7664526.143 3211055.731 10032529.56 3878030.266 5272379.255 8751665.083 5865406.021 4953723.609 5460915.339 7846713.852 6331578.896 4453685.611 11778375.75 5661025.621 7160236.399 5033884.401 4591894.74 4642060.473 5405502.41 8870322.177 3980168.538 2630468.135 7391688.126 5138256.152 5605873.271 4527382.174 5883921.74 3931806.235 5145589.852 3934929.806 4902025.897 3593158.007 5528757.314 5765167.913 3660241.117 6780152.391 3458464.63 3682877.73 8646629.324 3213889.854 3986871.6 3034890.58 1508057.698 3136752.151 1656441.398 1475461.564 2835961.318 1618549.48 2834051.991 2607314.537 7253784.342 3617290.07 2986923.333 5172971.594 6437088.57 6463932.605 3925591.699 5289872.778 6412836.784 7914097.908 11607018.16 8006419.387 6034339.84 6098831.694 8106899.698 8470652.332 7578469.88 3592634.24 3598115.184 2622446.787 3402682.717 7887000.248 3318398.2 7722519.962 6315885.636 9006990.651 4739187.971 8733036.051 6093910.703 6946817.083 5617718.935 3011338.347 6495086.077 3171236.54 2969659.605 3427946.809 3356469.094 7290300.911 2841941.462 4861042.353 3538528.219 4053667.773 4543404.162 1968197.993 6234753.002 4544742.867 3178153.608 5871834.905 3722613.496 4077181.007 3611955.329 3635080.697 5001224.674 3951262.747 6496765.393 9125375.668 6935460.265 3974684.831 3959201.478 5284800.851 3571643.064 3897262.287 7382294.018 5792232.583 7661248.175 3128080.628 3029029.921 10124923.74 12305425.91 8666089.286 5574404.637 4946726.522 3985116.565 5675480.779 8022703.321 8263022.345 7623284.887 3856853.042 7462479.87 3571132.166 8596480.019 3450243.241 3756910.12 3386941.38 3333429.122 3194598.919 2169250.072 3341480.927 3019382.28 C04489;C20139 5-Methyltetrahydropteroyltri-L-glutamate;Ansamitocinoside P-3;AGP-3 M+2ACN+H;M+NH4 Multiple InChIKey=HVRNKDVLFAVCJF-VJANTYMQSA-N;NA 800.3304 65.5 4;4 800.4112_56.9 10384844.93 10331381.61 14349280.14 6025234.275 6357429.122 5494227.689 3917674.252 7741599.438 6524716.432 6082861.492 6915630.529 6524937.217 7060604.333 7049436.075 7587764.503 8142750.049 7210225.221 6524830.444 8033177.856 4217234.022 4289495.097 7459872.324 3547139.595 6999054.174 4310492.684 5409027.163 6285215.099 5896761.696 5894946.036 6008285.793 6262415.297 6191639.738 4383372.422 6092758.814 8168839.134 6400854.226 4819707.478 7653570.331 6814012.284 5313348.656 6004682.654 4487130.782 7783886.233 7958797.865 5460807.455 6539319.267 10178814.25 13062903.11 7895058.471 11970410.93 9219760.966 11229678.55 3553498.228 4159813.063 4940779.153 5695574.392 7046207.502 6551586.035 7731480.479 3643765.381 7407103.625 5465746.485 9296988.074 6309009.259 6747093.065 8610311.789 4913002.117 8078173.911 7162842.633 7142062.424 8624541.996 4141979.102 2513737.033 3254839.651 6850078.286 8158994.506 9733951.945 6245379.082 7150305.266 5931590.078 6822896.331 5757904.342 4847844.195 7407626.426 4090480.948 10046242.36 5840877.744 3693259.807 5849286.092 7995663.351 8669726.703 7021263.366 5230216.638 4400913.841 7725492.293 5874007.637 16215382.96 9236772.866 9203893.705 9213121.696 3441876.154 2551418.248 7804681.647 4362315.905 7021066.701 5178998.3 8252842.308 8541112.99 7841945.977 3625142.942 7293533.944 7833893.052 6602817.95 5586402.865 5789731.839 7903212.306 5691466.703 7864622.281 6082972.533 7984481.646 2689545.308 3095297.173 5337889.204 6026576.308 7087730.723 7219469.469 6183223.137 6847430.608 9297151.556 6922062.634 8849553.067 7121587.824 5201438.284 3225140.367 4636278.686 6090323.416 7681074.6 6875499.609 8412678.875 5706921.619 5460693.149 4599892.389 9491481.174 10726089.93 13767895.92 8331680.636 12087350.91 5681001.652 2894401.297 3114325.335 7284806.099 6044249.945 5913513.539 4250920.687 7094150.418 5352892.703 6549794.687 7383010.542 5340556.546 5647164.596 7662607.068 8398764.775 4102167.835 5448292.406 4282590.651 6443587.92 9865940.795 2956079.976 3034183.961 9278125.097 9779951.92 5260368.901 4680571.302 5511363.464 7774169.166 6809994.657 7098541.039 7487660.522 12917198.34 6819905.367 4393072.008 7784322.105 6264019.04 7158445.241 4871263.089 5106563.241 5755175.987 11121674.3 11524510.05 12365570.48 6986359.522 - - - - - 800.4112 56.9 4 800.5027_55.8 6124567.825 5362285.26 4908943.731 4071471.04 8114513.572 6157963.885 7749327.856 6229523.145 6585414.63 5860330.761 7321787.596 8513171.691 6880417.681 8300598.723 6536928.718 8718725.399 5965405.703 6188639.013 8283375.834 6447485.558 7546688.088 6900709.077 5604172.084 6592122.605 8362263.222 5852959.623 7661867.196 7575539.316 7105171.401 9616459.92 5224244.898 9121683.998 6610129.085 6528264.587 6635035.473 9200358.217 6529645.482 7260905.344 5947882.818 13176631.21 8294882.939 6219064.145 8358074.837 9667371.875 8308983.019 8878583.211 5862003.992 5893401.96 4806354.24 4829883.079 5516648.146 5131882.493 7027353.663 7190162.465 8274728.353 7231859.657 10637830.01 7397895.049 7672599.644 7359864.942 11904951.06 9586816.521 8420398.382 10613542.33 6803641.588 6038033.793 6357478.1 6038080.705 7019832.639 5812194.777 5978804.245 6446956.727 7028555.086 5332224.055 6159168.859 7574728.146 7292231.79 6451589.881 7040657.58 6865290.284 7212005.555 6680554.109 8371848.464 5874484.338 7723626.753 6783778.343 8684143.465 6795191.072 6381765.78 10833132.91 6669622.824 6650089.552 6329603.64 8952501.03 3747986.404 4921486.859 4329233.121 0 4648496.498 4780954.242 6915141.511 5972522.362 7683324.743 7424947.976 6202946.964 8446819.556 8228039.05 8399828.284 7712918.561 7108455.744 7397580.443 7723951.169 8835180.227 7483257.631 7141402.761 8554986.833 7221737.691 7468591.902 7031924.021 9310549.861 5740866.865 5250814.976 7560130.905 6872334.593 6819846.471 6473345.187 7619019.338 6991569.942 11724936.38 6569843.233 6990898.2 6468311.428 6679376.374 7271369.793 7993401.516 7008736.022 7112605.323 5850072.226 8327488.491 8096854.551 9800350.407 8012420.654 4034339.391 4001404.425 4690044.287 4447184.01 4726513.062 5262317.45 5269327.352 6958786.281 7402987.579 6875936.251 7328248.051 7549816.666 8109567.396 8722820.067 9225674.149 8369476.565 8005591.044 11006454.11 7766156.923 8753117.249 6634472.28 5310901.277 7889271.656 7367147.899 7579830.493 5640030.101 5917259.576 5307409.771 7488275.804 7758243.732 6263765.822 7105453.663 9228402.005 9329456.9 7324212.086 7235809.174 11722823.42 6690654.603 7536619.113 7491733.189 8751778.727 7302886.599 6871823.513 7610137.319 6365372.964 0 4470049.78 2741301.945 3771378.705 C11055;C15706;C15707;C15708 Spinosyn B;Spinosyn H;Spinosyn J;Spinosyn K M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple NA;NA;NA;NA 800.5027 55.8 4;4;4;4 800.5567_26.3 0 0 0 0 0 0 0 0 0 0 1105470.522 0 0 1722603.711 1070560.451 0 1526142.793 875400.3114 0 1353634.678 0 1058868.452 0 0 0 0 0 1894600.883 0 0 0 0 0 0 883823.9879 0 0 0 1051469.723 1673557.133 1456717.567 0 0 0 0 0 0 0 0 0 0 0 0 0 1292228.881 0 0 0 0 0 0 0 522120.602 0 0 4029082.541 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1419435.011 0 0 0 0 0 2076640.45 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2361896.049 0 4501944.215 0 0 0 0 0 3216131.342 1612141.361 0 0 1734807.678 0 0 0 0 1394152.68 1683517.498 0 1305744.578 0 0 1464503.596 344027.7435 0 784506.5118 5175328.177 0 0 1086475.118 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6903696.818 0 0 2851617.167 0 0 0 0 0 0 0 0 0 0 2630870.08 0 0 0 0 0 4254062.2 1553399.066 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 800.5567 26.3 4 800.5917_24.5 9953827.351 35268882.82 135750372.3 129056969.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5508422.38 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5717666.09 0 0 118279129 119121316.6 31114782.38 25667947.78 126980260.1 121586815.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6011805.348 0 0 0 0 0 0 0 0 5995187.258 0 0 0 0 0 138241825.4 134386688.4 25052875.3 23460145.28 129452893.6 130479110.4 0 0 565665.0311 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124824618 118413765.8 20537178.85 23361079.1 114266158.6 117554636.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 123820443.7 121995036.2 20461891.82 0 C13877 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine M+2ACN+H Unique NA 800.5917 24.5 4 800.7182_67.7 0 0 0 0 6608955.705 829038.2457 552399.851 1138077.333 15317918.32 1477234.643 1021368.462 613748.5886 2534343.742 1380588.178 1101650.115 1107719.855 2858812.447 618099.3005 13209694.65 9610275.837 2046404.851 1153352.865 3879510.817 1593068.697 9600166.998 625196.9937 2586831.276 7031895.118 1620945.85 1030885.51 587137.9327 990536.3888 2171727.13 1638386.062 7072324.426 0 4849022.43 1148656.022 585668.2419 974304.668 867240.48 11028256.19 1720075.961 15563925.34 630421.9284 13488255.27 0 0 0 0 0 0 1850517.997 4344507.318 2331658.982 1785946.243 1484261.361 2409399.589 1773142.177 1766616.95 2316709.717 11773234.06 12233399.6 2766542.632 2342875.173 1700745.389 1393055.35 16971347.08 1632447.753 11871878.56 1723679.03 2447325.651 1075895.598 824642.8168 1990961.791 6297961.924 2180643.737 1682049.77 2297837.053 3786592.467 1827979.019 2410990.046 1782735.821 3904763.958 2248749.389 6054906.895 10395874.83 4382549.935 9153262.968 13059539.98 9651269.366 2098774.655 711632.1973 1155778.638 0 0 0 0 0 0 1090179.02 2468561.289 6304787.665 17136696.43 3427366.212 2003504.665 3134673.827 2268658.785 3714003.086 1346552.378 1994164.18 1753920.887 2959913.105 2113011.053 1716690.726 1928531.716 1766630.577 2346222.489 1604719.702 12688147.95 3277179.398 5280271.03 1679368.636 2827266.985 2589194.429 3421390.403 17484910.95 9849809.722 1519209.611 1901633.781 4783605.019 2496564.631 5821341.253 1405380.317 1370652.378 5139163.181 1476761.712 4425810.911 4248272.86 12893643.15 1213330.686 922524.421 0 0 0 32364469.17 0 0 1227049.827 1547113.337 1846237.074 2016273.059 1518973.564 1917946.968 1975698.05 1551327.933 11240513.28 2121966.926 2040289.114 1453618.187 0 2498022.976 1438098.125 2508556.36 4249066.144 1756384.84 9229986.766 1990871.298 1222662.017 2993939.095 18261881.06 0 2759442.151 8941014.257 0 2637827.812 1658049.04 3558455.426 20825734.95 1817205.796 2487094.618 3741350.747 2246143.345 3930236.682 1661281.836 0 1529267.712 0 0 0 0 - - - - - 800.7182 67.7 4 800.7741_51.6 1340686.977 0 0 0 0 0 0 0 0 0 0 0 0 2084156.751 1998865.924 3130662.553 0 11512435.17 0 0 2155025.864 2038856.831 0 0 1559704.898 0 0 0 0 0 0 0 1732462.264 0 0 0 0 0 0 0 1936714.136 1801594.464 0 0 0 0 0 0 0 21893671.6 25250551.37 0 1171915.589 0 0 1441902.624 1884668.661 0 0 1322432.566 1538550.681 0 0 0 0 0 0 0 0 1624776.775 1607010.131 0 0 0 1446727 0 0 0 1346234.186 0 0 0 0 1568931.553 0 4572850.892 1497495.57 0 1582991.046 0 0 1491394.659 1347273.597 1675076.013 4590248.542 0 1428082.302 2639368.849 7824585.93 0 1019558.176 0 0 0 0 0 1231025.396 1453617.686 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1098208.765 2070638.471 0 1245115.502 0 2497921.821 0 0 15002274.68 0 0 8580977.133 1830479.581 0 0 0 0 0 1388618.327 0 0 0 0 0 1024761.132 501461.5311 0 0 0 0 0 0 0 0 0 0 0 0 1158636.119 0 0 0 0 0 0 717889.2751 0 0 0 0 1074965.521 0 0 0 0 0 0 1119528.442 0 0 1225438.639 0 0 0 0 14743418.67 9400287.196 0 - - - - - 800.7741 51.6 4 800.8163_56.4 0 0 0 0 0 0 0 0 0 8959159.544 0 0 0 0 2385313.15 0 0 354663.7639 0 6605102.641 1005236.636 0 0 0 2605345.047 0 0 7816576.058 0 0 0 0 0 0 0 0 0 0 0 0 722470.1362 1337814.411 0 0 0 0 0 0 0 0 0 0 3756322 0 0 2822372.111 0 0 0 4210685.247 4338623.384 0 0 3393830 0 6975779.91 0 0 0 0 3147280.236 0 0 0 1258500.075 0 0 0 1095610.666 0 0 0 0 4325163.742 0 0 642529.3545 0 0 0 0 0 5018617.482 10001485.55 0 0 0 0 0 0 0 0 0 0 0 0 5982135.141 6225365.645 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13527163.71 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 753137.4622 0 0 0 0 0 0 0 0 0 0 0 0 4110272.513 0 0 0 0 9416156.199 0 695954.2403 0 0 12701214.99 0 6391781.65 12172104.12 0 0 0 0 0 3678888.499 0 0 2161765.201 0 0 0 0 0 0 0 - - - - - 800.8163 56.4 4 800.8272_65.6 12753780.84 10613007.81 10701205.51 7258430.404 8472578.243 8573442.53 8743447.523 6820463.144 8627977.686 13250322.67 11266074.65 9080874.897 13548173.49 10947709.67 8453724.804 8690937.17 0 9004146.637 11310122.68 13073846.58 7598331.537 9600076.291 6704184.345 9470755.44 7934924.414 8160513.767 7498637.416 0 0 9056016.102 6436029.547 13241345.57 6940521.334 0 13950209.08 0 0 9108321.218 12088903.25 8365095.047 9353822.206 7823656.671 0 7905910.159 6205339.826 7795735.378 6577777.458 9552764.729 5867725.677 9016743.544 7331999.753 8893770.892 7993009.165 6744951.584 10747281.81 10216122.12 9310095.313 8401443.008 10937697.73 7277041.043 11325912.08 10780914.88 11773518.11 7642854.538 9175315.143 8464410.509 15627072.98 11012345.09 15396441.54 7121850.168 8087140.612 7872100.966 6644222.853 6740824.159 9947271.052 9329714.477 18414745.23 8310886.464 8722809.608 9962104.286 14153268.83 8050477.756 11467412.94 9250636.754 10520004.42 8656957.58 9187379.096 9614449.719 9034604.347 5926656.827 9516715.947 8580138.119 7174191.161 6612449.872 3174894.429 7618590.075 5167609.403 4662873.027 3738954.917 7410897.979 6779405.079 7106488.111 10797276.15 7988385.248 8377547.164 10306057 9625220.616 14739570.92 10123015.23 13118647.95 8367771.567 12697132.74 10381381.5 9684595.194 8192535.5 8313498.189 9097180.856 0 14948472.96 14279670.43 6712907.683 5697233.707 5431628.342 9448274.817 8655739.181 9006441.923 10004756.07 8802686.584 8576989.574 19242583.07 10609943.62 9035392.858 8740255.954 8777127.504 8915150.385 9267284.224 7999736.219 8452217.756 10311171.42 8920406.944 6812750.415 6876669.114 8114287.943 8023043.071 6956185.602 9762959.534 13252940.5 5691044.722 6637057.75 6716097.569 9319755.249 7723932.482 6750423.542 8858500.964 9682615.821 8397454.166 8088955.32 7508572.313 13961479.35 15055800.24 9096878.065 8995955.486 8701974.501 9613724.99 9019892.526 8898041.665 9351211.849 7018877.611 6993274.955 10130490.45 7622157.896 20203778.03 9598824.618 9231498.219 9360280.128 0 7448229.137 11407372.19 0 10089705.04 9558414.513 9046832.596 10272349.27 8717312.121 9486372.358 8136632.523 8129644.619 7336891.954 7246027.986 7630026.66 9340877.651 - - - - - 800.8272 65.6 4 800.8654_63.3 0 0 0 0 0 6794237.82 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14510655.47 0 0 0 0 0 0 0 0 0 0 0 0 3233323.016 0 0 0 0 0 0 0 0 0 0 4918262.578 7316276.79 0 0 0 0 0 0 0 0 0 9830862.543 0 0 0 0 0 0 0 0 6491427.914 3441255.208 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 993252.1041 8453583.814 5145593.072 0 0 0 0 0 0 685125.3009 4759807.203 0 0 0 0 0 13575788.33 0 0 9505034.258 0 0 0 0 0 0 0 0 0 5567968.317 4578459.707 0 0 0 0 0 11156580.68 0 12244822.54 9337401.509 0 0 7550843.747 0 0 0 0 0 5563766.69 7736059.112 5450511.941 0 0 0 0 0 0 4303497.344 5715158.885 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4583169.468 2105606.552 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5886937.854 6415468.885 0 0 0 0 - - - - - 800.8654 63.3 4 801.0327_60.7 1041512.176 0 0 0 1013476.187 756881.7474 1557679.496 2015234.108 1762795.346 4673413.975 4038440.094 3210668.386 1855489.23 2954651.354 0 2332109.322 1231385.714 1235079.879 2866418.753 2785780.404 4276850.341 2980636.754 713332.3341 2638947.857 1063150.464 1192022.331 2228871.201 3410660.694 1632127.79 2415296.162 2197168.813 2114651.648 1435584.921 1298321.504 3314336.113 3939018.243 801283.1298 2530817.123 2699410.062 1124483.954 959981.1561 1089458.025 612572.3395 4007890.969 1281181.06 917839.3886 0 0 0 0 5611692.266 0 992360.736 494160.3628 1510566.801 1554273.565 1983141.686 3101493.264 2623421.504 1608956.576 1581457.959 2091501.949 2663355.959 1745168.753 1212750.185 1795428.214 3934291.892 1733811.938 3786365.532 2385374.491 1784775.96 1820670.691 849946.7173 656553.6165 1576968.472 2020906.698 1429688.061 2500457.994 862313.7685 1489093.377 2928059.047 956258.422 2969825.929 1904916.343 1968378.478 2483579.884 2847501.856 1776000.905 2899078.044 1770622.882 533097.1997 2831979.546 1248082.407 680179.7965 0 0 0 0 0 0 608947.2902 315120.2703 1419680.998 1593505.477 788065.7134 1285883.791 3518784.208 2147233.739 3027665.091 0 0 3769748.7 2139238.951 1852615.024 2667408.466 1906679.841 1161861.514 4017030.385 2945905.356 2800935.049 378441.4711 442014.9188 2425866.121 915369.3624 1869342.603 2658366.853 2105123.627 1192501.235 2858545.378 3107846.84 2686117.625 1912871.424 2783074.52 2049031.104 1210984.093 2938714.515 1572102.681 1589859.427 2439154.132 1091408.931 520386.2559 1190860.188 0 0 0 0 2837637.186 0 847027.8762 896119.5042 1156611.702 1364234.656 1010253.639 1038233.26 2439334.577 1353062.362 1491871.74 0 2000678.196 2228486.452 2149123.683 3295922.418 1893421.558 1445937.563 1435608.628 1569952.374 2821124.246 891393.0112 1017518.488 1590140.614 1653320.093 3134260.755 1455291.975 1921097.976 2505521.508 3364448.954 2506511.526 2027350.705 2660212.71 2080763.308 3434749.026 1710783.862 1890909.382 2474333.546 1590332.153 1193042.269 1206242.416 0 0 0 1028631.477 C01260 P1P4-Bis(5-adenosyl)tetraphosphate;AppppA M+H-2H2O Unique InChIKey=YOAHKNVSNCMZGQ-XPWFQUROSA-N 801.0327 60.7 4 801.3294_65.5 3301705.187 0 634299.666 0 3124748.671 2813318.283 4211413.947 3241550.114 3073380.218 4125734.321 3202093.178 3283253.667 2356164.453 3518233.427 2311814.877 2702479.957 3291330.659 3509375.285 3435447.061 3996183.405 2186588.545 4091598.275 2232381.219 3748430.332 2613267.199 2501615.052 2915733.192 3129397.606 3703243.977 3893148.049 3235067.8 3072064.271 2860001.892 3673434.575 3850532.074 2948178.315 2868075.941 3110433.365 2665842.403 2112409.847 3570430.712 4280398.611 3315545.445 2506265.164 2761331.738 2489662.623 0 0 0 0 2197223.178 1733713.679 2091653.297 3150653.013 2741578.547 3509886.92 3850706.923 4162621.144 3917584.269 3647138.425 3449296.273 3644515.276 4502642.389 3523052.365 5172889.124 3047420.343 4510173.68 3715088.224 2609177.203 1909084.04 3764626.278 3178195.002 2242032.074 2535606.576 3038413.26 4220832.445 3179514.5 2895407.319 4286420.545 3086027.168 3487639.487 3519013.564 2912878.417 2731169.858 2631166.427 2677541.145 3905861.125 4045132.93 3144369.915 2534304.005 3306593.918 2764256.689 2422363.515 1969111.092 1812594.707 2039132.328 0 0 1951643.734 2533468.447 2849020.023 2755353.421 2162157.331 3199512.216 2541555.213 2629774.24 4755895.73 3257186.31 4355075.618 3333568.123 3991557.777 3511510.364 3347055.713 2334166.681 3359526.289 3683481.868 3744443.355 2853166.369 2789968.266 4312637.443 2688478.706 2782151.245 2736650.896 3768871.362 3023579.885 2821568.06 3566550.462 3498018.693 3369540.595 2502379.201 3208334.749 3951026.736 3530185.432 3199490.325 4275665.024 3587024.691 3214831.248 3719037.294 3720546.304 3629815.351 1771433.525 2100514.618 1401264.834 1216747.434 0 4442110.954 0 3547758.558 1990240.584 2843305.358 2313801.119 2241675.494 2046016.93 2359651.923 2997450.866 3497436.165 2413532.883 3974118.564 3975349.904 3049254.222 3606502.311 3470537.611 3602395.479 2696864.593 3230455.346 3295306.454 4095430.06 2048102.919 2370349.552 4550544.983 2177202.689 3840895.192 3135871.473 2261951.322 2742839.241 3607987.465 3293387.847 3009667.19 2994774.04 3629439.162 3099985.557 3781291.63 3704108.739 2638951.947 2755442.254 2707071.363 2912379.724 3382929.289 5388261.385 0 2592060.728 C16564;C16567 Bis(glutathionyl)spermine disulfide;Homotrypanothione;N1N9-Bis(glutathionyl)aminopropylcadaverine M+Na;M+ACN+Na Multiple NA;NA 801.3294 65.5 4;4 801.5511_25.1 0 0 0 0 587458.6586 0 0 0 0 0 0 0 592715.2029 1839169.33 0 0 0 1071446.65 0 0 0 0 571081.1797 0 0 0 1079437.194 0 753339.0024 4993783.159 1923524.87 0 607530.5591 0 0 4148317.046 0 0 0 993721.7675 694266.9533 0 0 783125.2898 799185.4732 781912.4424 0 0 0 0 0 0 0 137757.1306 657829.7093 1203034.936 1129577.066 1588770.554 3042851.185 1349840.849 639122.7427 523711.552 1198786.814 2038679.2 822187.7153 4416867.958 1715052.556 785076.3703 1303541.184 1885619.988 3495857.609 2146071.663 440856.1839 0 784541.6752 0 0 702427.3508 810225.7185 627598.3523 2231055.622 2870843.842 1671760.091 1512845.558 1441510.618 0 2067318.926 1978235.734 0 947423.538 1809189.452 1607217.957 0 0 0 0 0 0 0 0 640588.4328 510139.665 0 1265374.967 0 0 0 3989969.37 5148772.771 1788952.84 0 0 1830920.777 0 1135176.3 1476590.001 917067.2412 1860383.264 1253704.852 1238983.092 475121.4002 0 1363390.678 805002.1246 0 100974.3129 0 2679677.272 3064872.349 2068601.257 2177954.866 1198645.186 1938643.937 2308630.808 2341060.531 0 1042126.756 796062.2754 2043438.21 1410171.595 0 0 0 0 0 0 0 0 404249.9382 286722.124 3188004.114 496854.5171 567477.1451 846900.1475 1031718.722 2084220.128 0 6626536.819 0 2312892.63 1246993.564 454986.2892 0 0 2213224.485 1554910.391 610779.2403 459802.7388 0 0 1546477.542 2335010.753 1210999.079 847620.2333 1086127.791 0 1205034.415 1544413.669 0 2461428.125 1249344.07 1089870.836 1283814.047 1372684.266 1058303.058 0 512716.8592 0 0 0 493663.304 - - - - - 801.5511 25.1 4 801.5958_24.8 0 20169339.64 27582406.94 26868584.38 4457266.959 0 3509760.988 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4624075.456 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2785782.932 0 0 2695635.796 24262146.8 24024477.65 7013265.82 9554594.703 25364137.22 23946574.62 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27017774.89 27673812.34 4206308.247 4620663.179 27291525.44 27148745.62 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 736819.4882 0 0 0 0 0 0 26703158.56 24896802.19 5743885.707 6226260.091 25957070.49 26327123.62 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26759109.69 25268490.27 5418592.156 0 C02970;C08157;C15283 Decaprenol phosphate;mono-trans poly-cis-Decaprenyl phosphate;transoctacis-Decaprenyl phosphate;Testosterone enanthate;17beta-Hydroxy-5alpha-androstan-3-one cyclohexanecarboxylate M+Na;2M+H;2M+H Multiple NA;InChIKey=VOCBWIIFXDYGNZ-IXKNJLPQSA-N;NA 801.5958 24.8 4;4;4 801.7388_51.8 0 3206596.899 0 0 2318362.504 345047.2209 0 2063288.191 2861312.238 4153808.655 1525461.017 3363904.091 1402927.889 2502896.146 0 0 338934.224 0 977282.5654 0 0 3735075.978 448425.4997 3068579.047 903067.1927 1311185.796 0 0 1521249.585 2446502.46 5978652.857 1453285.413 716681.7235 0 0 0 0 2695388.425 663545.1598 3425071.673 2445344 5478214.354 2885375.226 1280824.343 1510538.757 711464.7601 5399919.69 7085550.34 6226764.537 5098631.335 1111669.056 1259605.714 0 0 2996305.915 531634.3366 1275261.153 4545467.668 3286150.848 2712376.928 0 275790.9284 2833063.589 1535444.735 989843.5909 0 7639123.52 3744793.136 2111245.49 865158.6598 0 2413617.265 0 696961.5201 1871622.006 3397457.947 2669453.462 753825.9914 3758979.341 0 8027053.757 1835399.912 0 3013149.985 1607844.996 2126968.785 4271263.424 2363838.357 5820017.712 1056701.935 1038166.377 4966847.729 686782.7637 698883.1288 916220.6073 4035135.025 1264963.402 0 4008292.246 6878361.028 135640.4438 453455.3379 950389.8953 3774696.257 0 466201.8851 3365719.674 2652002.153 0 7665738.239 3028715.696 2843607.516 1033139.988 625704.3394 909472.8403 4228328.805 2513579.207 3869903.296 3399968.136 2764413.647 0 127215.9798 5573036.472 801854.9236 1722829.573 1521549.841 1422761.003 1204224.71 7730474.012 2612324.359 2721796.798 497642.1925 4721387.833 919651.5868 5129758.685 857535.0849 2344831.781 2779810.919 1262555.596 793394.3986 658551.1865 889973.1871 2192747.576 10536544.13 4367179.718 3071422.416 2685184.776 5482490.747 3202174.606 1024203.234 836879.7189 190914.1706 630838.3843 483164.9155 2340457.157 1121270.732 2155522.399 543912.7588 1034665.137 4252048.258 5736405.97 8177930.382 9080934.582 2546740.395 0 5851480.448 882587.7597 0 3258860.253 1460910.482 0 1303432.015 0 3958293.228 1595539.947 2410293.246 1032433.527 0 1345151.864 7248522.084 2635786.534 1827295.683 2522808.737 1430072.553 3314572.55 676840.2938 1491359.215 954914.5648 1470545.79 4301608.666 1226810.785 - - - - - 801.7388 51.8 4 801.8789_65.4 2729469.753 5083383.332 2313861.094 1736134.094 6879464.701 6727108.099 3289577.339 3314313.638 3717177.717 3236999.092 4127317.441 3533334.783 3891765.106 4156552.012 6992686.178 4390453.773 4425785.495 4012895.69 4255234.27 3462239.671 4705698.635 4658500.103 4990139.963 4852362.989 7018148.047 7705491.503 4053775.334 4338986.579 5037706.397 3885550.132 4085239.36 3612050.349 3726352.702 4057217.134 4245427.659 3869680.746 4420176.169 4729913.783 4903437.877 3765683.588 3329549.036 5576637.833 5308102.367 4197179.739 4856789.885 6736767.759 2438663.614 2987656.989 951449.4371 943218.7889 3416650.288 6122315.046 5378443.073 7096914.952 3838835.156 3963867.355 4889613.059 3636586.073 4271931.432 3471387.101 3025043.908 4996546.888 6909256.227 4577290.516 3158724.446 4682855.505 3028361.766 3053925.812 3742519.443 2525849.977 3661762.304 4447646.487 5185062.076 5533797.794 4558186.386 4707972.548 5183242.257 3941367.849 4856870.001 3670840.862 2824671.845 3464650.677 3763384.645 4314347.802 5779018.027 2659264.389 4122345.805 3323494.082 5351285.359 5947112.809 5778914.227 4497483.481 7744387.73 5288326.673 3978194.9 4246120.032 1383548.406 3817353.192 3306906.004 3443867.835 5234730.851 4468684.432 2456863.042 4151640.196 3661072.143 4765144.658 3580462.091 3345495.902 4775906.991 4031836.067 0 2999527.465 5718015.037 3718706.648 3341887.781 5309740.41 4607122.813 5079424.846 3157513.77 4034281.08 3980680.352 3802933.871 4801088.973 4759119.331 4614080.733 4571007.38 3516615.675 5140357.32 3836586.851 3249548.908 4567638.659 4351234.985 4086794.879 4941399.78 5276521.806 4177061.908 4789163.697 4204680.018 5106171.57 4312046.339 5123228.083 5456505.326 2583749.973 2722453.917 7345540.692 4070750.981 1402472.071 528392.3844 4070679.045 4305859.823 4634123.613 4014875.217 4618796.534 3696555.054 4206981.533 4614741.818 4633302.812 4504692.409 4481848.138 3866125.781 5647863.594 4376649.697 3997519.067 4990784.5 3994443.298 4425588.711 4406372.865 3477079.688 3936446.353 6987884.729 4999771.636 6007279.008 3861578.545 3876958.911 4466947.351 6211386.569 4036367.535 4052976.914 7151754.378 3743752.364 5091319.998 3681715.546 5502354.734 4522334.783 5623991.275 4508969.406 5275689.887 928242.68 1441562.992 5080575.932 2345179.344 - - - - - 801.8789 65.4 4 802.0313_60.1 0 0 0 0 0 0 401732.3549 0 3631198.081 943396.6095 1276825.942 1095032.293 422258.6075 911682.5643 0 872217.0681 0 0 515417.933 1070758.582 1331724.873 0 0 0 0 0 0 889984.7866 732922.6738 0 0 658070.6002 408915.493 0 710944.3784 1046200.219 534025.8814 0 0 0 3784101.717 0 1229446.904 876725.6951 5232027.951 0 0 0 0 0 0 0 0 0 0 673833.5043 517594.9367 0 0 1303315.048 0 0 0 0 621713.8681 0 1064010.969 2182248.74 936517.4982 859468.1452 3555860.754 0 0 0 710786.2813 1353300.795 0 0 808871.8838 0 959703.4636 0 836539.435 577666.9391 785044.4974 762545.3422 0 0 0 0 0 0 0 0 0 0 0 0 1757095.952 0 0 0 0 0 4402736.733 0 0 0 450402.2125 0 0 2212817.669 0 1292920.496 0 0 4929382.832 805096.535 796908.8749 624505.1445 0 0 1093633.039 0 0 567676.0445 1647002.109 0 925117.6028 0 524832.7464 0 1372848.793 0 877124.7316 0 532692.4844 0 275023.9701 0 0 2125178.437 0 0 0 0 0 0 0 0 0 0 1364509.541 0 0 0 0 449651.9527 0 407743.1742 0 0 0 0 0 0 2534465.98 0 0 0 0 2272916.153 0 1003373.49 0 1979451.122 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 802.0313 60.1 4 802.4083_57 1338489.726 6034730.889 3578734.568 4966040.501 4318652.208 3653904.087 3296779.507 2667109.588 3066371.383 5462685.152 3897558.653 3598149.409 5302457.101 4379344.355 3398245.043 4728899.129 4002213.378 4215369.303 6026938.47 4805665.481 3698164.762 3430502.52 2462531.626 3955072.166 5087540.101 4880815.009 4151721.135 4670123.821 3699490.845 3746564.25 3812325.644 5021531.146 3104546.978 3121242.964 5021687.87 3501410.244 3097262.475 2617040.182 3883003.399 5832750.72 2868441.749 7210616.384 5510205.062 5075943.747 4336760.316 6927515.793 5514099.193 7096926.955 4664381.617 6693934.102 6749315.613 5419546.461 3382980.061 3301665.989 4344049.941 3410368.939 2963434.48 3417986.451 4493866.072 3727131.948 4488114.99 4295229.465 7103423.944 4798078.429 4140007.689 4714649.501 3028597.054 3424469.116 4731788.617 4495358.15 3645167.707 4548226.488 1473561.771 2265540.624 3594483.465 5106381.255 3403813.231 3775598.617 3224063.091 3667617.738 4920686.01 4501390.376 4106397.127 4288267.448 4255586.296 4529588.446 4249511.081 3764223.899 5292054.055 2955021.092 4878735.865 5090065.028 5487855.638 3209182.636 4819474.266 5127738.288 5109080.464 4808172.416 5707167.963 4788287.684 2531836.907 2387149.169 3659194.021 3958003.339 3621610.153 3676593.363 3839857.053 4997421.488 4226419.336 3385864.624 5044362.156 3522539.154 6803023.484 4462056.229 5130843.413 3841259.96 3693443.082 5003043.433 4693661.698 3101807.756 2843293.669 2465821.273 4223918.795 4652398.743 4842043.35 5606839.119 4318314.617 4094279.111 7013049.578 3722842.57 5453741.673 3179490.216 5598271.132 4067687.05 4214512.996 3354073.875 3892551.512 3380888.686 4254863.673 3650934.531 2922697.85 2918639.025 5005524.955 5036213.236 6154469.18 5930565.282 5698466.996 5703524.519 2646013.367 2028418.503 3467169.948 3499441.368 3583551.042 4599700.19 3380489.978 3470046.857 3899059.499 4367418.128 4040218.257 4681568.953 6223283.932 4852785.803 2573758.998 3553134.699 4512643.047 3089619.028 4008718.503 2753261.155 2423109.325 3981422.18 5778762.92 4270729.271 3591312.283 3757836.275 5481607.671 6325224.993 4003249.168 3862287.014 7851062.927 4431295.783 4320820.532 2972600.652 4526685.059 4371891.61 2729623.992 3949238.959 2802175.032 4689864.523 7760856.098 5723478.469 3487644.435 - - - - - 802.4083 57 4 802.4999_55.8 6291268.751 4526465.641 0 6481077.47 6317662.184 6176224.12 7238593.563 5960985.938 6390927.655 6923057.726 7241171.667 7215292.496 6576959.729 7253992.065 7933649.257 5068871.166 6261119.195 7571946.998 8155518.482 7765629.125 6865677.839 6589382.742 6700982.742 7603739.637 7506843.668 6180228.677 5355659.435 5466419.546 8998771.577 11248639.74 8077730.388 8613938.132 5906292.607 5412734.353 7624000.252 7401346.587 6669416.247 6293214.629 6946713.775 7909919.005 6528012.975 6687153.935 8287597.631 7716706.563 6146410.519 5540136.22 14534251.24 5725929.51 9597800.546 4227070.082 2597437.879 2995019.009 5923392.331 7389898.077 8140586.804 9723562.886 8099586.526 9405070.905 8232712.641 7797140.215 10119025.19 8714719.971 5987822.647 11067379.19 8325254.143 7125538.524 6919509.249 5822313.875 6241714.172 8395975.421 6978939.978 8620608.106 6110450.088 5057037.824 6083035.668 9323542.022 8106664.431 7820699.532 8778627.537 6443864.742 7906768.306 6406753.385 6428308.71 8462582.335 6432607.658 6214075.716 7217188.11 5052987.923 6697961.281 6634188.981 7144780.929 6478428.576 5922973.497 6052929.297 1770227.078 4119645.712 9355254.333 863083.4421 8817598.757 4992221.628 4967881.305 4844182.118 6889872.369 6595357.012 7647321.44 8209856.945 6563273.37 12860869.89 9046918.961 6789342.771 7695058.914 6485063.845 8743746.746 6800404.392 8663643.556 6455295.699 9336750.644 7727599.143 6750875.693 8306321.53 5254228.22 4919885.537 6444035.052 7854370.778 5537024.148 5682043.527 7062569.033 6654798.914 8683346.304 7132541.336 7003060.911 6378837.887 7129433.399 7163882.658 8379769.454 7931368.958 6645542.787 6244523.422 6862997.403 8885596.724 7096085.363 6457450.95 7655965.493 6404864.253 6360031.849 2123016.302 9349395.787 8565056.168 5315824.357 5284252.704 7550533.615 6046595.78 6148829.34 7236245.439 9671007.035 6939970.494 9073706.349 8701964.43 7234311.711 7134512.631 6959961.333 9114992.446 8410707.787 9591644.121 6690572.87 7969059.131 7334008.022 5016287.786 5428222.307 7051940.822 8884933.835 6849263.094 7279811.672 7792524.838 6484634.477 8462984.265 7822363.68 6465531.983 7969854.716 6553742.165 9105190.63 7080824.347 5592473.731 5462018.287 6743334.897 6134825.207 5837021.447 1097451.6 6251326.171 6255393.966 7005955.504 C06616 Erythromycin C M+2ACN+H Unique NA 802.4999 55.8 4 802.5344_59.5 3442371.097 0 0 1040051.164 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8427442.598 0 6613585.944 1394592.98 6269543.939 5754857.587 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3802142.179 5675289.032 5264485.734 3151705.119 8817118.354 3753557.911 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6413410.667 6163667.704 5068191.512 5413849.724 4735352.729 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1068749.934 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5950393.384 0 6961257.33 0 C18958;C20777;C20778;C20779 Bromocyclen;Bromociclen;Gypenoside LXXV;Ginsenoside LXXV;Ginsenoside Rg3;Ginsenoside F2 2M+Na;M+NH4;M+NH4;M+NH4 Multiple NA;NA;NA;NA 802.5344 59.5 4;4;4;4 802.5543_25.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232539.8541 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 559874.7759 0 0 0 0 0 0 0 0 0 0 974618.1811 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1226489.199 0 0 0 1235646.149 0 0 0 0 1480646.986 0 0 0 0 0 0 0 0 0 0 0 0 4625267.994 370056.787 0 0 0 0 0 0 0 2806893.435 0 0 0 0 0 904970.5165 0 0 0 0 0 0 0 0 0 0 0 0 0 1000734.664 0 1038861.292 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2667815.047 0 0 373058.3932 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 802.5543 25.8 4 802.6002_46.4 0 16416026.37 9315437.107 7085532.422 4583755.614 0 0 654324.0426 0 2833236.475 2300414.271 0 0 528607.5101 0 0 0 189395.0827 941945.6883 894860.6783 0 0 0 0 0 0 0 306770.6264 0 0 1207316.943 375054.7828 1696117.869 2182542.068 1437231.034 0 1340685.227 4284984.098 316312.9036 269503.5414 1714735.021 0 0 1745928.337 0 2413013.212 7861483.714 7069986.17 10876098.38 7805966.987 13438714.03 14888019.02 408598.3617 0 1094633.484 1205724.913 755392.9683 864478.8942 0 1997778.281 0 0 1309522.394 928360.1647 792626.9318 2173818.353 0 709875.1866 0 0 0 1798950.437 335624.1734 3193712.875 835098.2265 3630028.32 0 646211.8786 659323.2837 625068.6939 816675.7279 2672281.135 0 3055320.667 0 0 896708.6569 0 577536.8897 1321728.289 688688.3679 0 450697.7282 0 14439195.98 13992905.38 11083772.95 8443508.165 13501939.41 15780231.22 331213.7953 0 903442.0866 421958.2226 3109111.904 2729153.764 473299.0577 0 233870.9027 0 0 446520.8671 1806853.753 3419163.71 0 3174879.777 482705.938 405117.4517 347547.6908 492065.4902 0 0 0 182343.7133 0 456196.7146 0 0 0 530604.7109 0 0 0 254418.6884 0 2464322.046 354112.9842 0 406512.3627 0 984201.3435 1577672.552 13336111.5 13586764.87 9066462.449 8857118.788 12247216.38 13106093.44 0 0 2740813.887 0 0 316351.3855 143222.6645 0 0 0 0 166032.6144 0 0 4608749.558 0 1791424.532 0 0 0 0 0 0 0 0 667037.3478 1000064.218 0 0 0 0 0 0 107288.3846 0 51191.12339 0 0 986270.9386 12024900.56 11597005.66 8159739.205 0 - - - - - 802.6002 46.4 4 802.7116_68.8 0 0 0 0 0 0 0 0 0 263433.3085 0 121468.9055 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 497270.6374 0 532571.8512 459618.0734 0 0 700088.4275 0 2597122.441 0 721327.3888 0 541796.5389 546996.1248 518459.5826 355487.6201 0 0 550824.4371 683653.6871 238230.3336 251772.181 530047.2312 0 648700.5016 0 0 0 660549.8414 0 3273699.468 0 0 0 378647.7339 655655.413 0 417676.3348 468836.509 474650.8756 0 0 0 0 0 0 0 0 89679.22356 0 136871.6759 0 113879.199 296006.9901 307301.2316 3095122.369 0 0 0 1311351.92 0 0 300049.5154 0 1573618.27 1717278.704 1528058.001 0 45864.7671 0 261736.3073 0 0 0 0 87838.9219 4441321.569 0 240170.9997 0 0 2369144.313 0 260517.7735 0 0 0 0 0 0 0 0 0 0 0 0 323412.1347 0 346279.9795 418993.3451 321514.8542 321510.5785 331700.3341 0 0 0 0 0 0 0 0 0 0 0 0 320134.8081 343855.9072 0 0 0 0 326415.9421 0 0 356821.0973 0 0 0 0 0 571687.6403 0 0 0 353134.0577 0 0 0 0 - - - - - 802.7116 68.8 4 802.7154_66.4 0 0 0 0 4133429.933 2353936.644 2923061.777 6777475.187 2177131.663 2001635.662 1747919.157 427640.3275 5691760.744 9384912.002 6470305.904 3216450.254 2274166.939 7747915.339 1224588.647 4557557.305 832563.5065 6059777.304 561306.6833 1709319.229 1549695.141 2628195.531 4493660.305 2400695.088 7363511.108 1714175.238 1641580.077 4885049.238 4376892.851 1218163.628 6653601.45 4257310.914 986790.4686 2467997.271 0 1113061.418 3592823.098 2611985.137 6193560.713 1156981.492 499524.7917 392465.7334 0 0 0 0 0 0 2088995.64 799196.9196 1128502.876 1232655.993 6054056.852 1881709.237 2545928.823 3479005.676 7442964.702 1940233.8 1963587.176 6150689.963 1130991.888 1185047.743 1984192.086 1112346.286 2662703.302 7510839.651 2672398.695 1517586.697 683371.5117 535874.7659 1280119.924 2822353.07 2058194.417 2531340.159 2745321.628 8093679.02 2066698.874 9309548.968 2536545.256 9740774.887 6293242.266 4136022.878 3852344.677 4881328.445 5875081.061 835597.0204 1573396.373 4457430.04 902187.485 2343708.795 0 0 0 0 0 0 698021.0431 4003961.635 5761451.451 6559120.089 1686847.912 2846332.451 2811625.979 4412418.048 2547468.58 0 2518207.096 1896068.14 1329260.702 2354579.907 1287649.087 2334025.204 3007146.765 3188619.38 1848404.454 8489876.242 203055.7345 489587.8064 2608754.543 2093124.113 15249938.53 2022900.09 0 3281046.907 1242313.974 4007206.374 4674648.896 8219939.192 2435101.532 1908124.321 1769923.207 2411682.795 5253055.285 3758433.242 1653394.401 1879083.885 882902.5306 2297367.88 0 0 0 0 0 0 1496400.418 1688055.982 1905422.172 1470457.826 1850476.034 1729121.717 877761.0994 3166154.465 2005120.811 979833.68 1926574.436 2897917.321 5759093.449 2294774.758 2345325.895 2261965.502 0 1358216.78 1714308.025 785139.3728 755423.1512 8382108.448 1765820.585 5413452.483 2066695.231 1906980.287 8183151.904 11074887.72 1286194.056 1741332.464 0 1768020.799 1985842.036 3301005.208 2198485.513 7186519.383 3158820.417 8663427.441 625436.7678 0 0 0 0 - - - - - 802.7154 66.4 4 802.7739_51.5 10705782.33 0 0 0 802773.6814 1181828.061 1502348.895 1797581.608 1778480.254 2106031.772 2192403.864 1855502.786 0 0 1285840.157 6913368.517 1822674.783 0 1501598.229 2774195.71 5074315.298 1242486.699 976132.6609 2368625.415 1588137.417 1125840.195 0 2132818.585 1522752.626 6707532.816 1988697.791 2177406.907 1092960.291 2004745.743 1686945.808 0 3984079.084 1421732.325 1686299.261 1592275.782 1713920.287 1544456.202 1434749.134 2162019.638 3338253.455 888580.3486 3552495.216 877201.5861 0 654008.9503 1856897.433 356416.8585 469390.8059 0 2552797.881 2495342.756 3369394.227 3239336.254 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4862359.928 4242466.693 2764394.683 1270949.676 2583794.571 1478021.138 3524248.827 3783450.086 2826384.797 2949473.214 3969220.032 3805282.927 5957962.144 4005502.279 5188778.418 4918553.712 6589912.868 6007624.892 5173029.347 4606543.729 5971599.146 8097025.582 5816973.75 5232455.39 7778141.553 5050748.818 7190662.593 2610135.94 3208326.526 5078165.975 3417090.341 4413282.419 3769412.076 4048994.1 3916345.15 4287677.763 4237708.84 4653948.094 5510970.09 4810870.709 4397241.172 5181196.736 4929508.743 4725971.136 5017536.454 2910616.474 3891446.49 1620905.516 2680722.486 4350619.406 2253459.108 C01375 Tacrolimus;FK506;FK 506 M+H Unique InChIKey=QJJXYPPXXYFBGM-LFZNUXCKSA-N 804.4961 55.8 3 804.5527_32.4 23392555.23 62263727.53 254867909.8 245713848.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8877636.909 0 0 0 0 0 9130099.988 0 0 0 0 0 4730651.038 0 0 0 0 0 0 0 0 0 0 207930888.9 209745401.9 58909787.78 61264863.88 237677356.5 232836602.7 8514899.912 7848823.457 6742544.593 0 7271362.551 0 0 0 0 12122237.88 19034584.02 0 0 0 0 0 0 0 0 0 7629852.763 7452601.615 0 0 8290964.462 11850483.84 0 0 7917740 0 0 0 0 0 0 0 7667069.028 0 0 0 7123992.087 10216767.4 272397703.8 264798046.6 60281459.65 51938798.65 231270069.1 222274902.5 4174878.103 3993334.386 0 5293352.174 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4115155.062 0 0 0 5010398.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3665115.267 3691863.058 239261503.2 238382237.8 47105168.2 78742620.73 281004634.8 290690878.8 171152.0411 235313.355 0 0 1813079.742 0 0 0 6342900.409 8523700.957 4106996.039 0 1545366.528 0 47305742.27 59826916.29 128394402 0 0 0 0 0 0 0 350808.446 1489554.618 5661307.872 0 0 0 0 0 0 0 0 0 0 0 0 231904425.3 222369110.1 55870600.92 21139527.14 C20466 23-Bis-O-(geranylgeranyl)-sn-glycero-1-phospho-L-serine M+H Unique NA 804.5527 32.4 3 804.6023_33 0 1061249.793 0 0 0 0 769674.2319 1309596.578 2002374.655 1397869.459 1250594.995 1816706.12 2535141.217 1926230.673 2533501.558 1395780.438 2243938.874 1581800.811 2644713.282 1630712.254 1443195.258 1124145.472 512293.695 12913128.08 0 0 1378100.781 4008368.1 1348648.688 0 3593513.932 2601360.225 0 1803176.997 6289864.976 0 1341260.097 1524189.449 945677.7325 3455280.347 2553450.531 1978853.041 1357093.294 4231453.838 0 0 0 928540.2104 0 0 0 0 427037.3263 0 2541710.104 2457062.803 1149179.144 1981930.315 1940522.839 1200575.524 2030804.913 0 0 1460123.25 1400308.729 3723229.01 1661000.201 4637223.542 4650282.837 1413756.786 5021461.863 3091504.298 0 0 2277157.897 4101794.097 3095126.193 0 1707077.161 1511509.703 2368193.507 782433.2433 2895361.556 0 6169044.138 864818.6955 734802.0632 1280622.822 1587986.183 1492245.315 1036806.715 1075495.133 0 0 0 1046262.932 1340191.678 0 0 0 0 0 782021.8659 2525417.15 2859199.768 946428.3758 2549876.603 5231790.278 6008553.496 2345077.045 1803242.131 556071.879 2231182.767 3407309.525 3636993.102 5890050.261 0 1844656.663 4965379.996 1012173.18 0 0 2637158.877 1438642.363 3818660.205 1815260.82 889091.8716 2093821.627 2752879.27 1170878.517 891536.6546 3460567.572 4185961.123 2021642.747 1137152.002 830530.3192 2071605.052 1098389.805 3316290.174 1244406.977 0 0 0 0 534264.5939 896499.7854 0 0 0 0 1331333.593 1780298.397 0 1301185.006 3056187.523 0 0 0 1462764.565 605980.0148 1254940.604 1176174.188 0 0 0 3758003.854 2597186.065 0 0 3037470.494 2509539.828 3358816.383 1726126.946 6644334.643 0 3080812.125 923831.1134 5235777.788 3685276.922 3267051.997 2310752.134 2656087.364 1569858.079 2692522.009 0 0 0 0 640405.8711 0 0 - - - - - 804.6023 33 4 804.8428_65.5 19319481.88 14629139.38 12610682.01 12524822.81 17958746.07 16895261.68 22416672.91 17032774.37 17049563.54 15889604.39 15716747.18 18784351.25 16225487.2 16105171.61 18433904.47 16026637.86 17274839.31 21073768.4 18280707.89 20920568.88 16803326.21 17860009.96 21568678.91 20541091.52 16970468.52 18762946.92 20490090.45 16213638.73 16366879.92 19396696.13 17318184.49 19301140.1 16829947.65 18106566.34 25488059.67 18194645.21 16969999.06 17723584.31 19396261.51 19153804.91 19270316.65 17911474.95 15109159.39 18702794.98 17851281.02 16353577.18 11304632.61 11039430.38 10937251.79 12801280.93 11671597.83 12232163.82 20691439.02 20860056.13 21563400.61 20528483.88 18776445.57 21753660.64 20666423.68 18262520.58 23010132.94 19811049.29 21917622.41 15961493.12 22729893.76 21577833.49 17814065.22 19898095.9 16281140.17 17814235.22 19735538.08 17032102.25 17295877.2 17405795.67 17758470.79 16712668.32 18511738 16847152.51 17874887.86 19658427.32 18423202.3 19247734.94 18709675.21 16745197.25 18476781.52 14016541.31 17590665.55 16346762.83 19190867.33 17515393.06 18302431.21 16693377.56 15592291.44 15321342.35 10017672.43 10276608.96 11388408.86 11136667.98 10931537.19 10227422.2 19389780.64 20024980.46 20722114.65 21704810.36 17346273.98 21702051.42 19808343.39 19035528.4 17531009.4 14179642.64 18804269.57 21634294.37 19756761.79 18067654.17 18573303.55 18516049.55 19623784.51 18997894.09 16644720.92 21467901.15 18766697.45 20513073.75 19640565.29 20239885.36 17790517.43 16086917.84 21881176.64 17830899.48 15436166.83 15466626.42 17532407.8 19258345.46 15560762.99 18012056.62 15828875.81 19007592.49 15877279.33 17483336.37 17121406.06 16509047.66 17944566.5 16613852.62 10172910.15 8814135.97 10786930.01 11430608.7 13831515.69 12799827.05 17620537.32 17864739.74 17449033.08 21409567.69 18831683 19149197.93 17361649.22 18853569.62 21201134.03 21035964.53 20418280.9 17048515.11 15996294.63 15516250.23 16365758.6 19301755.73 18648571.55 18387516.03 18719343.56 19520192.59 18245079.21 16829300.94 16883006.71 22811710.75 22839439.34 17646345.82 17727948.87 15341743.51 19485408.18 21005325.77 16548199.88 16947025.7 19309099.9 16216952.1 20429048.11 18267629.92 14546725.44 17625838.3 18232108.47 12185237.08 11502623.04 12611190.09 14371217.26 - - - - - 804.8428 65.5 4 804.8613_61.1 0 0 0 0 0 2122996.305 0 0 0 0 0 0 0 0 1217489.299 0 0 0 0 0 0 0 0 0 2479949.397 0 0 0 622321.9229 0 1562924.823 0 0 0 0 0 0 0 0 0 0 0 1489577.494 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1591236.206 0 0 0 0 0 1107447.601 0 0 0 2488688.047 0 0 0 0 0 0 0 0 0 0 2007699.06 0 3996914.283 0 2381914.575 0 0 0 0 0 0 0 0 0 506718.8859 2321575.002 0 0 0 0 0 0 0 0 0 0 0 0 1153151.641 0 0 1555199.89 0 1759716.795 0 0 0 0 0 0 2688228.947 0 0 0 0 0 796455.2224 1330633.591 0 0 0 1152427.246 2175116.145 1353208.136 0 0 0 1589264.838 0 0 0 0 0 0 0 2066430.656 0 0 0 0 0 0 0 0 0 0 1827891.051 0 0 0 0 0 0 - - - - - 804.8613 61.1 4 805.0258_60.7 796296.3829 0 0 0 1089431.823 1097961.254 916956.3087 1306948.027 1224934.448 1846937.605 2539008.174 1954254.555 1196398 1422353.956 870220.9845 1589729.351 851115.7213 673117.1727 1393254.947 1976058.13 2284956.554 1264872.701 780253.7728 1230010.411 1360724.641 1078622.693 1178555.854 1759164.715 1372628.119 1504935.723 1662524.858 1247738.39 763939.8093 932221.2598 1576332.436 1874105.372 1974846.306 830156.9823 1023037.609 1062023.809 954572.5049 751278.1961 2544229.079 1499452.399 791549.3535 1026969.089 0 0 0 0 0 3582310.398 0 0 1362146.905 1438609.989 1076255.491 988915.1045 998136.4569 1754663.785 827228.67 890116.6349 1506151.824 1032806.646 1371305.461 903278.8934 1127749.21 1647164.375 1746869.402 1482791.921 992774.1324 912492.6131 0 443898.1022 1340902.303 1830525.272 744852.8396 1699920.96 1603024.076 884875.046 1746532.175 1098258.16 1461752.013 1233077.809 1124673.576 2168063.753 1018717.361 1109994.837 1265463.39 1569779.121 1064124.342 1026884.706 1141615.933 1189785.435 0 0 0 0 0 0 0 0 1604723.719 865566.1436 700642.2919 725248.2662 1950530.479 1071151.811 1521364.101 0 0 1140690.586 1260601.566 2408453.32 900470.2141 1264521.17 1132345.296 2274172.271 1232198.426 1532852.383 401968.9323 0 1562266.52 689390.7258 1184144.79 1469484.536 1083142.287 941445.707 1525776.96 1769701.988 1778573.961 928586.108 1153085.694 1061375.344 1928292.048 1325834.762 2348470.622 1536911.14 1810389.069 1162128.887 869697.1984 638866.5415 0 0 0 0 0 0 0 633089.9611 1710816.217 840533.1022 925742.502 1191645.221 1603359.258 1069910.705 1117200.476 0 947418.6938 1826488.175 1269191.367 2159436.859 1079714.279 1060466.689 1742302.764 1128765.623 1317869.014 537709.6383 794613.0265 1517101.773 1116293.069 1359954 939268.6234 2446176.032 1400618.069 1608090.933 1481851.269 1323305.087 1345848.863 2675049.793 1080890.2 1554854.753 1146499.954 1749514.839 1520585.962 1034790.634 706277.264 0 0 0 1089413.102 - - - - - 805.0258 60.7 4 805.3455_65.5 9851007.974 8250243.11 4903948.654 6699697.243 4020817.958 3880291.942 5025337.203 4758503.865 3794151.35 4529501.28 7518616.62 5748996.309 5690920.497 4667860.858 7792868.303 4709468.552 8408473.951 7910133.938 8236598.187 8777628.281 7456099.978 5226739.398 6152911.38 7185022.219 3570383.314 3806452.088 7401599.943 4792595.486 5632068.325 9596643.485 7776143.143 6906396.284 4658194.039 5643922.269 6117935.683 3843728.332 6370024.591 3749651.267 9238258.334 5739571.791 10258448.17 4265345.613 5761367.192 5669818.708 4047711.896 3533151.535 4182336.858 6122204.596 2444590.368 8637480.424 3009878.457 4927172.878 5545288.265 5684802.747 5881725.856 5852619.653 5383088.24 7843816.461 7345940.169 8705234.76 11701088.93 5134109.713 5799313.876 8449543.174 11398048.41 8007700.018 10107300.76 6692623.197 4260221.34 4596085.305 7601249.018 6177937.123 4464276.317 4563124.918 6760388.386 7683973.827 6815022.41 4467533.89 4908216.066 5307117.988 4741277.317 7282744.201 6891881.352 4472732.92 6405674.866 3360017.328 4329818.815 4415780.449 7237892.155 4451685.261 6811663.007 6377371.485 4391469.789 4072057.13 3908411.386 2462910.006 2792312.77 3534666.244 3110055.072 2942130.709 5507309.68 5952992.816 5683211.364 5854530.762 5035532.891 6184454.871 10678339.98 5359155.441 7710531.625 4159988.145 5302624.938 6394435.713 5806328.671 8306365.699 11272122.22 8019141.235 5450076.562 5640055.085 4819483.116 5822049.395 5554122.051 5972963.688 5729334.906 5874408.153 4936940.308 10306996.1 5949353.094 7564819.95 4784447.61 8764554.593 5168135.705 5608247.899 4304598.727 7711633.579 4015253.928 5625277.355 4581780.245 5073849.704 6766434.823 5016694.559 5266705.025 5008698.714 5985847.677 2689351.141 3067072.831 2797669.123 3497669.556 3133099.675 5888728.549 6042473.769 5505567.455 6925782.648 5922958.306 6166980.386 5616817.518 5678038.489 6915617.015 12275644.91 7040087.089 5480280.97 5198821.881 4374473.185 5233440.212 6537627.964 6443325.901 5711678.078 9227039.839 6654004.389 5913044.211 5424590.161 6013351.494 8434367.159 8361542.591 5600954.234 5144753.579 4574184.532 6457145.826 7417110.798 5066094.02 5357807.966 6051939.605 4990341.45 12009446.15 7897423.693 4102918.447 5613107.802 5523301.737 2838823.156 2671275.673 3246974.738 4195395.191 C02886;C07809;C18633 S-Hexyl-glutathione;S-Hexyl-L-glutathione;Flavoxate;Nogalamycin 2M+Na;2M+Na;M+NH4 Multiple NA;InChIKey=SPIUTQOUKAMGCX-UHFFFAOYSA-N;NA 805.3455 65.5 4;4;4 805.5467_29 0 19374432.16 85545703.72 83367721.02 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80914356.93 81978026.72 18204588.06 21038497.2 95681837.56 90839630.62 3457534.808 3411204.294 0 0 0 0 0 0 0 3488710.134 3563842.834 0 0 3694300.162 0 0 0 0 0 0 3306386.338 3320429.985 0 0 0 0 0 0 0 0 0 0 5269680.271 0 0 0 0 0 0 0 0 0 104808565.6 101152578 21908234.47 20032142.21 97214343.51 97120972.29 1037095.006 980577.2723 0 1776407.266 0 0 1578391.118 0 0 0 0 0 0 0 0 0 0 0 0 0 1042301.505 996442.3395 4025890.846 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90355503.73 86127553.39 17071983 31360751.96 106671371.6 104641469.7 4658476.945 4595379.249 0 4751625.909 5158772.702 7123627.803 0 0 0 5566106.715 5359786.392 0 0 0 0 0 0 0 0 7308320.507 4581458.017 0 0 0 5054344.366 0 5027053.792 0 0 0 0 0 0 0 0 0 0 0 4582433.194 107380377.6 102651624.6 30637165.13 9263562.208 C11607 N-Acetyl-leu-leu-leu-leu-leu-tyr-amide;NAc-L5Y-amide M+NH4 Unique NA 805.5467 29 4 805.8474_65.5 8257981.781 5716410.941 5240492.531 5303201.914 5354179.346 4822971.79 5915337.73 5813516.276 4801231.071 5381379.267 5256601.369 5614066.99 5552518.464 5897782.835 7218926.962 6407412.604 5737387.69 5680497.631 5425526.082 6159186.723 4790658.027 4686077.31 5862170.323 5654608.13 4921531.816 5229190.332 5717428.919 4777358.029 4251849.199 7304219.298 4210247.19 4978875.578 4921899.736 5132254.893 4636236.504 4940590.7 4589450.745 5699897.42 5759613.307 6764372.16 5857814.325 7440609.106 5523316.01 4792461.421 6702806.924 5079379.371 4301615.363 3977399.041 3696053.371 4855253.749 4160745.939 4793382.269 6049854.508 6557633.635 6207459.293 5809542.259 6122190.994 5803918.812 7685862.744 6662006.408 6722324.558 5965508.155 8262611.348 6048253.879 7812270.453 5675107.265 4946101.728 5574480.163 4516111.699 4743695.443 8094250.431 4710702.478 5138509.485 5419166.83 5024653.232 4865296.326 5143131.358 4944593.011 5526422.627 6187097.696 6185269.617 5636249.989 5771018.747 5070622.059 5549836.387 4007529.504 5216802.619 5065994.257 5785928.861 5233966.348 5395650.568 5093626.098 5199242.722 4675523.951 3241833.334 3686886.805 4468718.868 3352426.272 4619334.155 2950669.161 5689997.911 6197935.253 5793323.311 6173254.425 5403905.353 6406678.14 5604679.746 5017744.18 5950427.648 4674449.576 5805869.952 6763130.505 7237031.641 7501121.795 7405838.392 5506860.302 7032035.273 5251668.971 5261968.96 6655549.529 5432854.778 6024192.924 6407390.063 6407763.035 5331877.253 4941545.766 6118231.408 5515066.944 4494563.291 4095262.837 6059639.957 5983875.417 4638989.523 5535158.285 4199420.284 5867979.435 4624620.864 4712687.177 4616728.392 4959452.198 5639553.04 5283624.432 4235857.288 3356325.257 4271177.476 4193307.913 5996800.208 4015923.318 5880079.871 6293188.959 5334395.482 6988091.457 6448114.081 6628357.943 5873998.288 5392119.388 5201660.308 7131706.676 7032356.172 5339182.887 4394677.446 5203911.416 5007741.637 5632935.363 6307677.872 5927780.682 6003404.716 6898720.279 5901976.338 4941071.353 5650913.815 7030067.746 7302622.678 5866288.959 5043217.543 4155368.506 5840832.463 5671862.567 4188209.749 4983060.082 5713833.328 4938976.893 5417022.552 5103016.098 4129785.77 6022151.198 5198101.661 3967817.529 2703279.798 4417895.735 5254994.877 - - - - - 805.8474 65.5 4 806.0403_60.4 0 0 0 0 1877824.328 0 459037.0657 0 0 758833.0918 7327482.638 0 0 1007708.474 0 854360.427 480964.804 5518843.121 741987.9287 612597.3668 625018.9558 902196.2238 0 0 0 0 0 0 972322.2096 0 881117.9682 0 613879.6247 681022.2914 1026143.506 0 1026895.187 0 0 0 784146.0699 596538.4643 1154070.876 1221665.063 0 0 0 0 0 0 0 0 0 0 1504684.651 6150711.228 0 322981.5495 0 1012970.295 0 0 2461708.353 0 659989.78 0 0 0 814469.9523 983154.8298 0 0 0 641705.9128 0 441825.8281 0 0 611066.9115 392306.1393 0 0 1045430.075 902275.7604 2117478.787 646017.32 0 2739058.767 0 469170.8769 0 503120.801 0 0 0 0 0 0 0 0 0 0 0 0 0 440096.7542 0 0 1310612.052 0 0 0 1202001.116 1964789.34 0 501846.1292 0 0 0 1995037.367 0 0 834274.1829 0 0 1467403.835 0 0 1611854.085 1076045.418 2328291.897 0 0 0 1596475.236 882903.1727 0 1020341.685 1860792.65 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1264792.777 0 0 0 0 0 0 0 0 0 0 0 1628895.197 2687548.493 2407277.84 0 0 0 0 0 0 0 0 351774.7871 0 0 0 0 0 0 - - - - - 806.0403 60.4 4 806.3461_65.4 2617138.289 6347573.226 0 3572989.452 797473.5329 2061603.368 1270758.124 2217647.785 802527.1125 1090597.324 8040767.401 0 0 0 2573076.046 5701266.047 13065674.43 1853387.997 6115026.844 267504.5335 0 5749006.245 1049085.927 0 753838.174 1374684.443 3505589.703 1553160.439 823845.8073 109756.6235 0 1692251.231 2183351.723 2178861.419 13571844.45 0 1934150.717 2441819.787 5173484.603 1142105.707 3501576.628 4719011.929 5629775.545 1362113.46 380996.2126 1479351.569 0 0 0 0 7730060.488 1270586.176 235702.4535 1353658.158 6903067.443 689222.3235 1290828.388 1820187.104 972500.8207 2854084.757 4037809.019 0 4675742.249 4272030.652 1713335.163 0 812374.0041 4832577.725 637771.203 1902003.35 5780166.031 1906832.292 872287.1219 919594.5356 3956383.045 5420448.825 3689553.35 1128285.406 3353026.176 9577250.325 3437936.143 3860750.077 0 3186344.682 4314074.359 12523193.25 10964909.47 2289970.126 4089831.771 1851581.663 1133280.124 1334548.82 1877264.424 1710803.814 2428128.317 0 3316116.989 5207397.622 0 0 2105946.505 1205430.68 6214020.006 2897455.533 828538.1426 1719884.697 4342672.913 0 6955774.52 0 2229085.868 1258019.339 1496554.522 0 0 3199971.296 0 1496392.043 2084220.287 1746293.707 1357391.853 1520095.291 0 2048535.393 4967455.988 1844176.366 5264040.53 0 0 3292644.516 1949152.257 1780525.335 4774532.814 2731348.812 16298465.15 1757737.821 3339525.281 1839541.571 5334726.83 2178242.781 1102251.505 1259605.71 4489558.012 0 6966920.296 0 0 0 0 0 3720115.85 1142979.395 1739294.69 1552972.352 0 2037668.627 0 0 5374624.898 3637320.441 15686614.83 9885521.471 0 8886362.798 0 3991089.332 965457.3458 153184.0147 2981520.965 1489422.974 3706631.537 0 930570.8636 3470180.799 0 4282304.68 4421635.821 1779318.804 0 0 4793521.48 1349557.868 4322397.887 2127081.149 750924.7185 1305394.959 878299.3432 0 3734014.718 0 6612971.225 C08439;C11269;C15734 Phalloidin;Phalloidine;Virginiamycin S1;Virginiamycin factor S;Patellamide A M+NH4;M+H-H2O;M+ACN+Na Multiple NA;InChIKey=FEPMHVLSLDOMQC-UHFFFAOYNA-N;NA 806.3461 65.4 4;4;4 806.4481_56.1 0 5408522.522 4035635.098 3842266.975 0 0 0 0 0 0 0 2019468.686 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1384640.635 0 0 0 0 0 0 0 0 0 0 0 1063737.18 5596205.51 5416594.334 7928679.305 6715048.674 2270038.946 3904814.949 0 0 0 0 0 0 0 0 0 0 0 4067052.832 0 0 0 0 4691273.178 0 0 0 0 0 0 2191593.446 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5174502.833 5241638.063 7219027.747 4838116.189 2884633.092 5621335.668 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3116603.927 0 0 0 0 0 0 4316875.923 1803974.778 5929714.808 3014407.563 4526273.599 4178609.749 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6271238.966 3352360.202 3920941.552 0 C11982;C15732 Avermectin A1a monosaccharide;Chivosazole E M+ACN+Na;M+H-H2O Multiple NA;NA 806.4481 56.1 4;4 806.4753_56.1 0 0 0 0 0 0 0 2819499.135 0 3659720.384 0 2144956.502 0 0 0 3657410.282 3166605.155 0 0 0 0 0 0 3291314.882 3967639.642 0 0 0 0 0 0 0 0 0 0 0 2311511.51 0 0 0 0 4828520.995 4613857.437 3083845.387 0 163104.9631 0 0 0 0 0 0 0 0 0 0 2469909.026 0 0 0 2865093.458 0 0 0 0 2502526.467 0 0 0 0 2779354.16 3362192.452 0 0 0 0 3380763.691 0 0 0 0 0 0 0 0 0 0 0 0 0 2307569.058 0 4471507.119 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4137928.865 0 0 4505178.083 2161380.589 3372245.938 3560929.708 4617006.254 0 2694221.863 1836179.444 2604870.421 0 0 0 0 0 2578435.452 0 0 0 4729489.7 0 0 0 0 0 0 0 2878191.494 0 0 4397336.786 0 0 0 0 0 0 3703876.375 0 0 0 0 0 2821658.354 0 2308019.583 0 0 0 3256922.217 0 0 0 0 0 0 0 3330729.12 0 0 4414952.398 0 0 0 0 0 0 0 0 4087317.931 3876884.966 0 0 3160739.986 0 0 0 0 0 0 0 0 C06955;C17041 Digitoxin;Ophiopogonin A M+ACN+H;M+ACN+H Multiple InChIKey=WDJUZGPOPHTGOT-XUDUSOBPSA-N;NA 806.4753 56.1 4;4 806.4918_55.8 1570053.06 1147958.774 1171471.55 0 3537179.935 3633857.229 2660984.182 0 2850106.3 2977603.128 3475053.168 0 0 2456696.542 3117165.374 0 0 2201863.973 1986208.012 2886337.714 2970680.161 0 2679230.011 0 2403564.231 3308284.693 3193591.718 0 3396713.413 0 2859928.844 3005446.105 2588614.49 2343413.124 4043423.585 0 2647797.171 0 3390123.233 3026960.571 2044204.315 3060993.464 3701629.666 2210059.168 2828438.349 1237587.81 0 1058870.656 0 768143.8341 1316250.98 1334668.552 2355692.254 2205250.889 3919727.481 3150463.009 2347717.626 3054253.636 3313813.025 0 2803618.28 3525919.509 0 4324643.398 2571050.862 3101961.896 3160809.065 3198842.185 0 2367301.864 2374548.521 0 1942445.638 2094717.975 2690130.518 2505459.049 0 2675328.969 2459239.607 3068313.125 2517988.147 3330875.197 2381555.479 3422164.289 3129240.359 3379362.743 3187095.678 2450220.945 0 1859412.621 1559275.258 2898096.875 0 2463227.355 0 0 0 0 672306.0041 0 1053667.567 1514759.385 3346017.416 0 2903935.946 3370170.526 3085894.587 0 2946302.417 2437483.648 0 2505625.649 3944933.899 2666674.589 2996321.758 0 0 2037943.074 2746985.724 0 2801832.968 2223478.052 2222257.256 0 2655408.886 0 2371526.163 0 4493106.328 3064498.643 0 3396767.374 0 0 3931658.285 3006852.014 0 2779792.993 3058687.879 4195093.577 2400864.076 2695639.322 738447.9322 0 0 0 0 1176188.535 1774767.502 1994233.283 2233185.053 2882532.062 2751429.496 3027752.807 1849919.053 3304007.358 2959468.887 1485797.285 2844936.572 3528945.668 0 4217405.806 2537393.663 2329064.085 0 3209097.925 0 2232921.047 2930420.006 4238109.947 0 0 2140958.264 1162874.202 0 2799730.956 2979882.999 2174828.333 2862211.944 3112724 2466312.917 0 0 3612735.614 3183176.114 3274430.465 2870715.498 0 1558838.521 0 2881550.476 C13880;C16907 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine;Azaspiracid M+2Na-H;M+H-2H2O Multiple NA;NA 806.4918 55.8 4;4 806.5506_27.4 1252936.747 5244116.277 20258857.91 21164334.81 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8996879.462 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18074212.9 18910519.16 6331399.333 3774530.569 18163892.53 17273116.37 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21739835.84 20278086.34 4740900.918 4298754.221 20664520.31 20112791.35 0 0 0 0 0 0 0 0 0 0 0 0 0 1181287.905 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19691578.15 18003086.49 4490247.277 4998228.789 19948872.61 20611752.18 0 0 0 0 0 0 0 0 6231221.859 7074601.818 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20396355.78 18800219.31 5075177.862 0 - - - - - 806.5506 27.4 4 806.5732_29.6 234420070.8 259120649.2 297452517.9 309170389.3 6337417.715 5814426.282 12358290.42 17015949.15 28936626.72 15932324.48 17917861.32 25227175.86 29151141.37 20176191.02 25448857.83 18555782.56 17910649.15 19393732.46 29612339.44 18352515.25 17592621.25 17922120.72 0 49361985.83 5311970.822 6333875.047 19275409.39 36586349.37 14680783.79 0 31807737.53 18294825.01 5703912.709 24018617.67 22459592.06 0 22730962.18 16278547.07 17545800.86 24075229.09 20794172.51 16208699.62 15427541.63 19774917.3 5175195.944 6436331.775 327341415.4 312805308.8 300950397.6 267985793.4 347059560.9 336240929 8541822.373 8185047.046 33331863.52 18439193.27 16932000.52 22952805.35 26677325.58 19340236.94 25005660.31 29147691.86 57690030.39 14293400.47 22412105.12 34650361.79 26192967.6 28902297.25 29681618.39 18639457.23 47929509.58 26609967.03 7714947.556 7781131.572 23462780.23 28786818.22 31479015.49 27513310.24 24373306.35 17375557.7 28272652.05 23153090.12 34881637.54 28044155.05 28625838.43 26969454.35 27859985.7 21049449 22632415.54 19933249.3 19303567.84 26636711.44 11177193.16 6774372.74 341771181.6 352260100.6 271210820.6 288858971.7 346432389 347989173 1439357.55 3364352.437 20759292.45 44132452.95 16454382.16 12426412.24 32341132.63 50217620.03 55478374.51 33779398.01 22254162.01 19481469.35 24954002.11 27343938.24 32213226.37 29775546.62 17491799.84 31864584.1 23265345.09 23705060 1279460.644 1291456.244 21414223.71 27616365.64 33797309.11 21180754.35 19677869.08 29047378.06 30879825.6 21464033.44 23065128.49 22156319.12 37876712.6 40032177.45 20350816.95 15522057.95 21350325.32 22654300.91 30631352.91 32076065.29 1747594.446 877642.1646 320230532.6 329145578.8 276400308.5 227632894.1 244981578.6 279446605.7 0 0 19442828.9 12329678.31 87718776.89 11392446.35 19012695.55 7758872.807 0 0 48134841.45 12513476.3 9988195.255 12212961.6 8932894.319 14888239.87 54174957.52 21039797.93 30366047.74 0 0 21803461.12 16242046.89 34193096.08 25983501.55 16973761.53 48016123.58 28264169.82 15834856.17 50478258.3 22031561.08 23677628.51 21774956.72 29970752.3 15538077.41 11752425.26 6576028.845 0 0 273994794.1 295636477.7 245238285 377602513.3 - - - - - 806.5732 29.6 4 806.586_26.2 0 0 0 0 0 0 1964017.904 3908908.769 5992705.142 5535433.565 11571163.62 9000928.11 10046524.2 3893118.944 6811116.306 7941700.77 7427092.975 6591610.129 8408953.545 8456993.552 3472664.247 4480626.976 0 5364622.78 0 0 2982706.025 9084243.947 3292072.251 0 6988433.097 3687900.094 0 5597296.725 4494038.277 0 6239534.408 9383915.361 3341643.67 4636300.568 13293007.89 4708623.902 2931481.342 3827026.243 0 0 0 0 0 0 0 0 0 0 5607077.582 3199580.913 0 2642159.456 5265574.123 5245960.854 6842590.876 17623794.04 7067556.159 2620343.128 3250970.905 5283372.516 8852470.794 5540267.651 7231065.187 4800899.786 10763615.13 5908241.21 0 0 7564054.691 8387521.705 4962111.021 3431576.321 4877608.146 3993844.8 9104908.14 9819184.497 7486749.775 5659717.822 8946218.827 5468377.747 4996266.198 4399712.098 4110043.948 3498410.618 3637466.076 6676554.044 0 0 0 0 0 0 0 0 0 0 4157858.143 6277769.938 5902433.034 3802954.065 7806439.245 7831444.559 9620321.011 8068189.324 8207963.546 2630578.663 5157057.065 4888351.157 6704431.503 7380746.846 5599476.695 6932350.9 4594320.025 12865870.34 0 0 5781628.303 5304548.843 8298944.381 4581366.573 2659839.597 17563758.4 6458931.073 4242135.332 5457346.374 5792576.764 7793325.99 9110857.921 3736491.982 3192720.323 5099202.715 5045949.769 7688589.493 4749815.938 0 0 0 0 0 0 0 0 0 0 5108734.11 4832380.353 0 2731750.696 6098500.396 2279732.884 0 0 7479804.484 2674845.803 6299812.471 5582986.539 0 4061018.41 10027573.21 7851840.557 9911490.731 0 0 15154897.77 4620676.272 7214301.72 3950912.991 5125700.435 8371978.259 7237456.417 3854180.143 9754771.128 3886155.255 6478970.786 6229141.545 7140902.115 5842265.462 3046993.993 4811887.606 0 0 0 0 0 0 - - - - - 806.586 26.2 4 806.6277_58.8 0 0 0 0 1352489.304 1906388.044 0 0 0 0 0 0 0 0 2261639.999 1329828.025 1278595.838 0 0 0 0 570974.3542 0 0 857251.7584 0 0 0 1133291.273 0 0 0 0 0 1570367.026 0 0 0 1960869.218 0 1777006.518 3030934.862 2253135.955 0 1910343.968 0 0 0 0 0 0 0 0 457097.1867 0 2052604.041 0 0 2009534.371 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3624440.119 0 0 0 1369636.207 0 1274043.899 0 0 0 0 822923.4085 0 0 0 828359.7769 0 0 0 0 0 0 0 1405638.074 2392783.236 0 2352005.603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1756747.633 0 0 0 0 0 2625681.524 0 0 0 0 0 0 0 2785822.686 0 2084390.901 0 1486678.45 0 0 0 0 0 0 954278.5757 990777.7803 0 0 0 1201774.509 0 0 0 0 9255970.614 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1420597.557 1322200.709 0 0 0 0 - - - - - 806.6277 58.8 4 806.8562_64.5 0 0 0 0 6577233.427 4670382.038 3025319.229 0 5186564.316 0 6193721.82 0 4513539.605 5131990.539 5912601.026 6402466.066 6094251.705 4338943.042 6743399.543 0 0 3917287.138 1736180.309 4423180.505 5577791.397 5059982.947 3617119.207 0 6583263.862 6889958.454 6798958.585 5838759.153 3607467.057 5095765.093 4188715.017 0 5231738.684 5175093.224 3256792.024 5278712.648 6590896.148 5342195.687 4760711.152 4575123.278 7124700.175 5176514.052 0 0 0 0 0 0 3373908.489 2583937.03 7477305.895 6611848.474 5240696.618 5393820.281 3817576.015 0 6798398.821 7210707.087 5398598.506 5797373.279 6476040.511 6862119.244 5174411.236 0 0 0 5417286.032 6452416.385 2566304.579 2332473.507 4388105.197 4828635.41 7205245.607 5044469.427 4896344.841 4461300.794 5542687.56 0 5414055.1 4482989.475 7559636.746 4316786.367 4930487.442 4259467.99 5304587.381 5678090.659 2594830.364 4030307.28 6578826.084 4468570.866 0 0 0 0 0 0 2583570.201 2495985.709 0 4095468.117 3417693.163 4151507.478 5117766.253 7084341.997 5810353.813 0 8731455.976 5794227.404 5334505.282 5865222.637 6798932.543 7389787.434 5132096.109 5707347.137 4725166.818 4367886.608 3041460.127 2099738.838 3675875.406 5756285.936 4558009.735 4929005.897 4894766.715 6186093.026 6282599.029 6343974.063 2804738.927 8252051.023 3913918.542 6507820.077 6861557.361 4289740.116 6390923.556 3913133.339 7422021.564 6563216.292 4250057.811 3796633.399 0 0 0 0 0 0 3037604.633 2907136.644 4975109.958 3412439.499 0 4057457.101 4903551.756 3160991.645 6050836.42 5842828.836 0 5214266.187 6628183.843 5965308.631 6410138.976 0 0 7284211.824 7404774.647 3449824.696 2479257.78 8460979.329 6493255.806 0 0 0 3922708.366 5047609.315 5200147.786 0 8712043.172 6251211.872 4492292.811 6048263.4 6215970.677 5312975.578 5176700.599 4010832.406 4165308.718 0 0 0 0 - - - - - 806.8562 64.5 4 806.8938_65.4 5208908 2440367.966 4178408.707 3464140.081 8466830.018 8102948.185 4050742.162 2829854.785 4433834.868 0 0 3237300.551 0 0 0 0 0 3177608.072 0 0 4066161.991 0 7308735.154 4420995.718 7222152.105 6652475.383 4929992.761 4511041.28 0 0 0 0 4833247.824 6076066.068 3122550.716 6385782.332 4684973.459 0 0 0 0 0 3728803.272 0 6770547.101 7158602.729 3593384.154 2778999.831 1377815.284 4065690.094 9309703.134 8121357.765 6799702.429 7306303.193 0 0 3364602.775 0 4014161.722 3037198.698 0 0 5765970.071 0 0 7079292.107 0 5167314.37 3573785.297 3356742.439 2852459.105 0 6218773.059 6197090.25 3310811.339 3069360.898 0 0 2626197.566 3893659.511 0 3329536.062 3276055.128 0 0 2601138.23 3871217.804 2945606.265 4124288.043 3398024.257 3727263.606 3748664.285 7240032.572 7504252.974 6805882.03 6680836.889 3613407.936 3044263.621 4010115.873 5117445.182 6802682.549 6390227.005 2347432.676 3045845.765 3041515.594 4014487.939 0 0 0 7668396.899 0 0 0 2366316.462 6942672.679 0 0 0 0 5976903.769 6218761.36 6092859.297 3983756.671 5009151.467 2224771.073 0 2969117.853 5731748.814 0 0 3877343.516 0 2642797.724 0 0 3969991.664 0 3553480.617 5877582.256 0 6784316.959 6688263.685 4893256.653 6208030.474 2055808.808 2123942.781 2012241.213 1630223.968 3812863.08 4867637.801 3331544.308 2699393.53 6506302.481 4492464.124 5838975.812 4392218.44 0 5936384.063 4467768.874 3794713.105 4279167.934 0 5167993.551 8248179.251 5744667.57 0 7180601.527 4448057.649 5356835.242 8595513.849 5868603.167 7711402.9 6021225.93 3908900.237 4508538.276 5613508.758 5461847.018 5155055.786 0 3963897.476 5619725.645 5738476.809 0 6643325.981 3819091.872 5116011.662 6217387.071 2684037.003 2276811.587 1520720.252 2666809.69 - - - - - 806.8938 65.4 4 807.0519_60.7 1749308.243 0 0 0 4600436.629 4871592.405 2820114.006 3050133.062 3493982.384 3542065.453 3300161.682 2437055.154 3147181.377 3910439.52 3140909.832 3711267.127 3577921.589 3344081.192 3561094.54 3051621.201 3169917.921 4892954.695 3081506.083 4124855.353 5243203.663 4947797.99 3570017.709 2501877.877 4249578.296 4043999.653 4261341.196 4287471.027 4278615.282 4452732.092 6429478.031 3668611.671 4255179.853 4508993.27 3548611.792 4038233.645 4385481.688 5374027.891 4731112.411 4813115.025 5221882.168 4854642.69 0 0 0 0 0 0 2618738.35 2830968.332 3577703.836 2567525.721 3108788.205 2977457.257 3441115.388 2256407.875 2659239.273 3961591.519 5188694.233 3916500.67 4616523.335 2978021.08 3261157.136 3671620.102 2959083.468 3413561.747 4916865.629 3569751.157 2646742.674 2766622.984 3737909.021 4984192.997 3944023.796 3846907.68 4519498.764 3501659.505 3833746.793 4465251.066 4728908.221 4681581.326 4959756.581 4082578.35 4390947.029 4282791.993 4901785.114 6494830.809 5236762.877 5134713.658 5141192.229 4769004.938 0 0 0 0 0 0 2372006.619 2170068.848 3436267.202 3361234.154 3685006.517 4657182.506 3667284.196 4596721.837 4788614.569 0 1235470.871 2580152.521 5277929.798 3632466.382 3001255.204 3860642.994 4079802.703 3806003.028 3982530.979 4051853.772 2367128.085 2223296.334 4549895.235 4408844.499 3647934.67 4255922.6 3849261.804 4468647.886 4030127.623 3564171.532 5204542.845 4271088.268 4859346.952 4990228.132 5828351.026 5010983.2 4363092.293 5227696.124 5096827.666 4983107.13 4319619.177 4304184.042 0 0 0 0 0 0 2524843.697 2715704.418 4700188.12 3296448.586 2998383.085 3386046.073 4066741.139 4624856.27 3311012.184 3668040.229 3122193.888 3426614.263 5334098.847 5116514.27 4845476.568 4416202.244 3219933.441 4455100.602 4175790.084 2576287.726 2635476.447 5077973.407 4920003.697 3987381.697 2563451.502 3695726.902 6154626.212 4754732.247 5291646.898 3511340.98 5091005.186 4473093.308 4794057.891 4945774.992 4169933.425 3695539.181 4979668.128 4099836.677 4170516.242 0 0 0 2157253.441 C10908;C11755 Fluthiacet-methyl;Epithienamycin E;MM13902 2M+H;2M+Na Multiple NA;NA 807.0519 60.7 4;4 807.0621_26 0 0 0 0 0 0 0 503552.1416 0 2430529.281 0 1542959.397 3145886.688 0 575131.6023 0 2727753.352 0 2537646.556 0 0 0 0 845963.6827 0 0 1216448.015 2828515.806 0 13195111.15 0 0 0 0 0 6928252.494 0 0 0 1036618.957 1151824.149 0 1192812.621 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2677817.809 0 0 0 0 3028207.445 0 0 0 653219.6518 0 4161975.139 0 1596653.618 0 0 0 2562539.468 0 0 0 1436917.114 0 6610226.677 0 0 0 0 0 0 0 0 0 0 0 0 0 2167581.82 3279514.625 0 0 3396744.693 8669648.575 6595424.864 0 0 0 0 1427593.372 0 2000678.843 3416762.214 5428011.813 2813979.334 0 0 0 0 0 2620294.835 0 0 0 0 0 0 0 4156331.339 1952113.399 0 0 0 0 1238665.668 3273582.117 0 838500.3223 0 0 0 0 0 0 724375.1378 0 2123748.778 1606385.973 0 0 2763964.171 1170127.035 9237259.145 13372567.67 1851919.472 1602988.607 0 1522869.5 0 0 0 2147700.753 1655035.757 1350798.554 0 1726439.587 0 2433700.537 2656407.537 0 0 3479952.705 1335461.108 4666176.382 0 4384144.571 1550824.467 3169481.73 1730233.599 0 0 633916.8705 0 0 835269.8825 0 0 C07659;C10236;C11755 Sulfathalidine;Phthalylsulfathiazole;2-4-(2-Thiazolylamino)sulfonylphenylaminocarbonylbenzoic acid;Pedunculagin;Epithienamycin E;MM13902 2M+H;M+Na;2M+Na Multiple NA;NA;NA 807.0621 26 4;4;4 807.3961_65.4 0 0 0 0 1786097.47 1588137.404 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10136190.89 1231520.463 0 1668985.281 1552348.647 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5330460.28 0 0 0 2037719.755 2477403.614 0 0 0 0 4417173.987 2337128.702 2207057.998 1696265.575 0 7812791.341 0 0 0 0 0 0 5437862.158 0 0 0 0 0 0 0 0 0 1360873.171 1554458.053 0 0 0 0 0 0 0 0 0 0 0 0 2001160.817 0 0 0 0 5777144.468 1512357.887 1905463.452 7341366.326 5133380.542 0 0 0 0 1304092.218 2083359.542 0 0 0 0 0 0 0 0 3225417.404 0 0 0 0 0 0 0 0 0 1695625.431 874950.9605 0 5950391.463 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4866765.795 0 1666388.352 1356844.632 0 0 0 0 0 3896713.852 1226455.457 0 0 0 0 0 0 6403436.457 0 0 0 0 0 0 0 700555.7704 1959155.332 0 0 2564210.679 1133693.626 2190774.696 0 8049020.378 6307080.752 0 0 0 0 0 0 3493695.258 3974798.275 0 0 0 0 932038.9076 554249.2949 0 0 0 0 C06848;C07204;C07413;C08868;C15319;C15643 Betamethasone;Vincristine;22-Oxovincaleukoblastine;Paramethasone;Hellebrin;Hellebrigenin 3-O-glucosylrhamnoside;9alpha-Fluoro-11beta17alpha21-trihydroxy-6alpha-methylpregna-14-diene-320-dione;9alpha-Fluoro-6alpha-methylprednisolone;Dexamethasone 2M+Na;M+H-H2O;2M+Na;M+2ACN+H;2M+Na;2M+Na Multiple InChIKey=UREBDLICKHMUKA-DVTGEIKXSA-N;InChIKey=OGWKCGZFUXNPDA-XQKSVPLYSA-N;InChIKey=MKPDWECBUAZOHP-AFYJWTTESA-N;NA;NA;InChIKey=UREBDLICKHMUKA-CXSFZGCWSA-N 807.3961 65.4 4;4;4;4;4;4 807.5553_45.5 0 0 0 789605.6362 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4509567.647 0 0 0 0 0 8343886.851 0 0 0 0 0 0 0 0 0 0 0 987133.0094 235917.2612 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2651066.291 3902986.717 0 0 3343803.998 3725704.754 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2000523.157 0 0 0 0 2622376.26 0 0 1733270.205 652448.6497 0 0 0 0 0 0 0 0 11833675.61 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 879805.3862 1752674.958 0 0 - - - - - 807.5553 45.5 4 807.5725_32.2 114913021.9 128879516.5 149725286.1 153351022.7 693912.8376 1683469.247 0 0 0 0 0 2280194.329 4232292.795 0 0 328653.6173 0 1206594.215 1569841.309 0 0 543383.2709 0 13077536.35 791124.4436 299629.4777 0 8762180.34 850653.9224 0 0 0 1362648.219 9782950.357 1531588.632 0 0 3308970.474 1969435.03 11017209.04 0 0 0 2466735.512 0 162746.3196 157661494.6 152654500.1 150006256.5 141915371.1 179913087.1 174664637.4 6174712.625 6404953.992 5650966.093 4781071.187 10129195.14 0 0 0 6232563.735 13895942.72 23595793.12 6895108.878 4967750.301 7385479.741 0 0 5435170.811 7316156.066 8941283.821 0 5378293.28 5693574.723 0 6934525.959 7092054.961 11188065.65 0 7442322.395 11425643.18 7275881.601 0 6759845.74 0 5589261.326 0 5439409.423 8889937.04 4841707.628 5541188.344 7896096.945 5589167.512 5176075.322 170990019 180489586.1 141202792.9 146574814.5 167979067.2 169312419.6 4152350.374 3946785.079 4301880.246 0 0 0 0 6098324.076 7198715.522 8319966.653 0 7638439.888 2669449.004 3236607.713 0 12923000.62 0 9436528.206 0 0 3631258.327 3730567.983 2779503.136 13096570.46 10745415.24 4614087.702 0 8741864.219 9108782.009 0 3563543.106 4622963.823 4629231.339 5620505.119 0 3305455.426 3039227.869 0 3337462.891 3419585.313 3109986.652 3041355.941 154036147.3 161815197.9 140433244.9 117567242.8 120780878.7 135889022.7 0 0 0 0 41597877.85 0 0 0 0 0 13147362.38 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18249110.44 1184561.861 0 3446398.734 5204176.981 0 5871330.482 0 0 0 0 0 0 132666863.1 141830864.4 124280911 183403052.1 C17995 Istamycin C 2M+H Unique NA 807.5725 32.2 4 807.5845_26.8 0 0 0 0 2558492.777 0 4652843.821 5087343.226 9782543.308 4212441.079 7234892.801 7594532.94 8831697.767 5664294.294 7155746.073 3706363.543 6795835.662 6811431.54 7536748.431 8699924.677 5002229.568 3996829.914 0 9313529.744 0 0 7046453.832 17082809.7 3119113.433 0 11179599.54 8182449.426 0 0 6461079.38 0 8682218.049 7305141.564 5009611.784 13622892.7 9634346.953 5322767.034 3423374.44 4650834.887 141534.1081 1106362.696 0 0 0 0 0 0 0 0 8195049.224 2504807.321 0 6391238.14 8595325.887 9283119.414 4181521.58 8686580.34 13553668.69 4364544.172 3889265.151 6801344.277 7564472.662 8779580.316 4748533.434 1862781.469 11749909.6 9513437.548 0 0 7172276.459 6634095.012 4248711.184 7694584.479 7659535.915 4409762.856 6777785.354 3654455.373 11325625.51 5834573.713 8505583.779 5158981.769 6466418.193 4058039.177 8260624.443 3269624.583 3968663.711 3215660.053 0 0 12987676.45 14324245.13 9599183.073 9556316.469 11581149.73 11595234.18 0 0 3344575.423 13293217.4 6979690.14 3943224.877 10562860.95 9457386.022 13312088.57 3999838.058 7530395.775 4636249.932 4847486.604 6231695.101 9605437.728 0 8310487.532 8373047.14 7029675.659 8638194.468 0 0 2863987.903 9539494.023 3568488.906 4449323.277 6693949.144 6456258.033 4052253.408 6230983.082 4738478.149 5152614.383 7580681.425 9236803.436 5929483.319 3526316.521 2528694.689 7801215.83 5788466.813 5666774.521 0 0 12772426.25 12786001.12 11063405.41 10857130.69 11241911.27 13132283.44 1179564.668 817946.825 4564302.231 2882836.948 4391708.13 3669176.767 6348449.701 2088841.499 0 0 13646102.44 6847921.779 6759358.221 4240386.973 0 0 9613216.917 5645787.459 8056227.373 713664.0881 0 6726805.865 6581155.399 6799594.852 10738765.13 5691738.188 5117010.602 5263621.895 4708331.539 13172762.98 9679100.053 8576462.02 8588088.112 11163379.53 6874454.571 3895364.219 3720563.023 0 685347.9061 9889852.014 10465623.15 8615456.913 12527542.81 - - - - - 807.5845 26.8 4 807.8137_64.9 0 2359440.613 1443436.723 755491.5784 3772443.022 2259123.548 0 0 0 0 0 0 0 0 0 3379432.643 0 0 0 0 0 0 0 0 0 1268778.207 0 0 0 0 0 0 0 6257276.148 0 0 0 0 0 0 0 0 0 2800093.262 0 0 350381.5681 547858.9868 1479297.6 753966.0442 103398.4308 2111306.682 2809578.936 0 0 0 0 0 7049354.346 0 0 0 0 0 0 2677426.855 0 6005350.152 0 0 2927403.79 0 1272968.99 0 0 0 0 0 0 0 0 0 0 0 2838782.926 0 0 0 0 0 0 0 0 3936393.796 74983.63336 56962.11391 578248.0068 1246925.923 1172230.543 1160531.674 0 0 2015723.59 3298471.026 0 0 0 0 0 0 0 16007126.47 0 0 2646716.292 0 0 0 0 0 1395771.185 0 0 1948838.079 0 0 0 0 0 0 0 0 1799105.481 0 0 0 0 0 0 0 1225873.46 0 1096651.1 1585455.855 1337186.907 900543.5677 499048.9712 592040.7856 0 0 0 0 5265952.55 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2855616.922 0 0 0 8508579.764 0 0 0 0 0 0 0 0 0 0 0 0 0 1521991.452 776218.2161 605365.9405 1368665.143 0 - - - - - 807.8137 64.9 4 808.0494_60 0 0 0 0 1005861.786 857076.673 771918.284 811324.2371 845352.6445 972100.9155 897962.4976 0 897476.368 1067561.044 818922.9189 1055115.019 952754.0649 903567.9373 872716.7578 823928.8357 0 1556257.716 839434.9303 966206.4557 1020514.108 1060960.977 1163067.681 0 1080934.148 0 1035611.367 983248.6756 1096158.31 1159193.262 1270832.979 3653204.201 852399.4197 911459.6257 805999.8446 984709.5005 1260752.047 1326775.533 1181551.015 1257839.477 1209631.145 1312291.086 0 0 0 0 0 0 0 728047.0559 1178013.276 624229.566 567995.8092 588083.7681 933221.8804 0 1002425.159 1510855.024 2204991.976 1248127.037 1687567.128 618104.9839 1026981.716 0 0 942501.3899 1905656.774 1225316.012 552621.7141 147426.6129 871582.5755 1215410.546 868896.1231 1103082.428 1393872.153 0 1364410.725 2393752.974 1903250.878 1373838.011 2127772.13 1019876.513 1701609.025 1638023.475 1516837.564 1127153.747 1505630.337 1765895.081 1578802.419 1755313.37 0 0 0 0 0 0 675841.8873 327716.9685 741743.3356 907028.421 849808.4502 912175.2956 1106747.693 861977.2241 1713088.397 0 0 725295.5231 1484475.484 692577.0226 905400.5637 1215814.862 1099511.998 1189384.093 996670.5848 1084148.018 491693.7906 567718.0979 931185.1771 945305.2527 877808.7684 1135313.489 3159180.477 904921.2645 1793136.508 831180.3212 1593219.208 1001983.216 1270833.063 877365.7741 1039671.466 1102202.601 643718.202 1669218.396 1077156.556 1481200.333 1158117.059 1169276.994 0 0 0 0 0 0 282724.5873 306222.8561 1231382.44 645113.5887 642044.5424 616055.11 965307.6 1439936.169 3656876.03 2278240.026 629881.8703 458704.767 1276836.429 1770211.023 573823.8112 245766.4678 3873675.48 654907.4005 965786.4935 0 0 1712988.408 1388174.393 1036123.452 682066.7395 862740.6872 1155620.569 1891739.52 1774435.452 1629792.031 1418732.423 976216.6642 1475927.329 1332026.899 1250451.04 569834.4333 859296.7052 856895.7403 770441.129 0 0 0 3694148.316 - - - - - 808.0494 60 4 808.4435_56.4 1577293.351 3355277.921 3025179.854 3395802.461 0 2221145.981 0 1371458.661 1987431.513 0 1975368.109 0 1937464.162 5099645.93 1576980.872 2120949.209 1949432.007 1409620.26 0 0 1651865.902 2738642.008 815693.8903 1755979.172 2286848.959 2552758.901 1526572.516 1621419.163 2490873.994 0 5235334.852 1794756.769 1384853.445 2103194.533 1614523.486 0 0 1884075.67 1629395.854 1411681.713 2165754.088 2703117.606 3271131.524 2534261.252 2479600.03 2755733.024 2958308.425 2936513.981 4612547.788 6011663.733 4059211.419 3811977.422 974722.5639 0 4326359.943 1427269.088 1852951.859 1799667.593 2009038.748 0 2021009.111 2034411.081 3888627.275 4257596.85 1972900.449 1405292.821 794653.3188 2559805.617 1868011.985 2016626.215 890862.7551 1982527.09 1114066.85 1420567.446 1507094.152 2960125.915 2416153.805 1494232.486 843661.1712 2399414.489 1818484.863 3076287.344 0 2725095.843 1637229.186 3162263.231 1531353.89 1601504.331 2101014.715 3027978.862 874570.1863 1875877.491 1471071.32 2141136.488 2155186.12 4690417.712 4260399.589 4220100.904 3954710.972 2930336.406 385343.0794 0 2537315.487 1802641.253 1379021.782 1973971.775 1338067.295 3214243.425 0 0 2576623.447 1101309.113 3139969.918 2141979.649 1675188.085 2101712.615 1875727.957 2794956.336 1497105.175 0 0 1480277.502 1466576.849 0 3108296.673 2653138.136 2276627.122 2418145.612 4770556.817 2393566.85 2629346.396 1274583.363 0 1885098.735 3429056.033 2112653.425 2422033.571 2291740.803 3424825.978 2180814.343 1041354.742 1425997.313 3794862.244 3063862.786 5691578.694 3093975.72 2507459.274 4284549.964 1578267.322 1780124.451 2404294.224 1689407.791 1426151.141 1256012.588 1891311.296 2127117.81 0 0 1565467.439 1401681.013 2600955.249 3205960.699 1218508.143 693044.8418 1055965.692 1042901.791 1285977.061 1222964.003 1612647.676 2554551.557 2942702.29 0 0 1884980.598 0 4718389.569 0 1449653.466 4368581.714 2109694.957 2048734.881 1860955.032 5394373.103 2269308.572 2851329.341 1498918.03 2086055.905 3845884.456 3578043.535 3682263.701 1610794.586 C14056 Leucomycin A1 M+Na Unique NA 808.4435 56.4 4 808.5329_55.9 0 0 0 0 1923077.117 0 2190218.513 3536339.127 0 3315297.914 0 0 0 3264421.097 3241791.64 0 3214273.688 3457676.718 3642975.368 3342193.069 0 4091853.665 3745051.697 4402146.108 0 0 2139162.209 2831598.201 0 2653613.676 3515160.37 3873139.268 2177565.583 0 4009800.083 2370546.244 3439449.166 3317392.733 0 0 3110433.351 3977579.171 4109005.723 0 552041.9189 0 0 1032319.908 0 0 1474925.752 1186436.072 1567133.103 2842716.37 4557642.714 3657817.843 0 0 4251666.247 0 0 0 0 4372192.262 3297373.58 0 3174900.897 3265324.597 3596946.089 3517425.677 0 0 2121704.113 2849246.631 0 2373693.026 4060879.346 0 4421739.047 3243785.31 0 4230421.42 3394766.845 4047093.321 3394265.675 3011971.694 0 2846456.969 3160916.057 0 0 0 3009143.665 3082287.654 904194.6771 1058975.74 407549.1667 0 945602.2692 1276487.627 1632630.32 1399316.6 0 0 0 2925288.017 0 4694383.091 4123728.411 0 3874227.801 0 0 0 3616716.028 1715159.915 0 3579584.815 3277585.801 0 2395651.291 3069760.011 3664754.836 0 3317807.911 1161773.533 3587434.01 0 0 0 3799220.697 0 4125929.428 3114188.998 0 3088169.18 0 0 0 4337117.331 3798669.622 4354055.813 616379.8181 1051114.717 1393812.242 0 1457516.314 1828642.449 1661655.251 1563129.231 0 3934220.92 5066435.815 0 3545764.138 3888552.586 2665690.956 3868981.438 0 0 0 3160105.467 1980886.944 2096994.946 1609043.329 2297681.434 0 2514805.897 2462677.764 0 4035956.256 3459855.155 3413180.708 3646874.696 5512010.902 0 0 0 0 0 0 0 3342812.232 3634224.23 0 3848367.962 3750010.789 1206372.976 0 1820628.213 1209559.388 C04145;C17438 all-trans-Nonaprenyl diphosphate;Solanesyl pyrophosphate;Solanesyl diphosphate;di-transpoly-cis-Nonaprenyl diphosphate;ditranshexacis-Nonaprenyl diphosphate M+NH4;M+NH4 Multiple NA;InChIKey=IVLBHBFTRNVIAP-HUIBRQQWSA-N 808.5329 55.9 4;4 808.5609_27.8 0 0 0 0 0 0 0 0 13888737.28 4458161.419 5196173.773 0 7708677.498 4091425.351 0 0 0 0 6811692.201 5930310.371 5198699.858 6803770.587 4358481.18 0 0 0 4537456.562 11148396.13 6425954.373 32627040.92 8202953.416 6474549.449 3657719.262 0 7778744.91 31696081.61 5435137.098 0 0 11699769.39 3867514.659 5118536.627 3954052.526 5014273.163 0 0 0 0 0 0 0 0 0 0 0 3869372.67 0 8043944.082 7024566.795 0 0 754366.5426 33473938.98 6330813.095 0 0 9734480.268 0 9153918.771 2866808.413 14880610.02 0 0 0 0 1270216.798 9933905.342 0 9480569.814 0 0 0 9001819.254 12100610.54 9613680.567 4712604.853 0 5595318.788 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4805225.825 0 19173153.63 18772857.37 35455173.41 0 0 5661267.33 8081572.319 20822006.87 0 6601418.01 14523623.96 6455111.454 7370863.463 0 0 8875196.52 0 6450184.186 0 5591836.492 0 0 8016783.1 7721800.07 7302290.075 14371726.37 10995660.94 0 7971226.868 5702887.445 10496261.78 10348808.88 9952086.372 0 0 0 0 0 0 0 0 0 0 3975137.734 5458083.872 0 0 7132830.864 5494424.12 20905067.11 37484139.53 20846338 0 6884820.936 6069382.308 0 3174575.427 4854483.037 4939366.254 0 0 0 5806138.078 6196843.369 11297642.42 5620040.125 0 0 0 5831968.741 14436780.76 0 3421377.328 0 6154346.356 6286714.538 4992178.177 0 0 0 0 0 0 0 C11311 Oligomycin A M+NH4 Unique NA 808.5609 27.8 4 808.5824_33.6 209302405.5 232212173.7 236120491.2 240720901.2 1907605.563 0 0 0 15213389.7 1251354.524 0 0 0 0 0 0 0 0 0 0 0 2462213.153 0 17557210.71 0 6065285.478 0 0 0 0 0 0 2365077.779 2859100.616 0 0 0 766763.7964 0 0 0 0 0 1630885.477 0 1194350.152 249307945 248495077.1 261580426.5 253442705.5 305986027.5 309309563.6 14422962.52 14105601.44 12723132.24 12818617.28 17146179.73 14639949.58 13624187.89 12896224.99 10664833.61 16496846.37 28730773.29 9589512.946 0 14512267.87 14696357.37 26452309.75 0 12193664.44 0 21230752.84 12042740.64 13743128.73 13666699.9 13607081.53 14141799.7 14144508.2 0 12283906.65 12694464.51 0 0 0 0 0 12426729.23 13859826.92 0 13240210.15 14871833.09 17236723.19 13021324 12890697.47 282738940.8 293089626.2 261056165.8 262655959.6 267293022.2 275705415.7 5756551.446 4155688.461 2040813.592 20525318.1 0 3146372.622 0 0 0 0 0 0 7915763.273 0 0 18258046.01 0 0 0 5861095.555 7475410.224 6519835.654 0 4204276.281 18712198.76 2106756.516 0 13459834.83 0 7174836.388 7345685.987 0 11602622.03 0 0 0 1357548.623 8666015.217 0 0 4057938.534 4833102.033 238543481.9 252110127.4 247678252.5 209722536.1 187681368.6 219180699 0 0 0 670003.4305 35422009.66 0 0 0 0 0 17990863.11 0 0 2393744.894 0 0 0 0 5132674.97 0 0 0 6960649.175 0 0 0 20049725.95 0 0 0 0 0 0 0 0 0 0 0 0 209978712.2 226557300.2 221728818.4 339265743.1 - - - - - 808.5824 33.6 4 808.6255_57.9 0 0 0 0 664394.4983 1487510.871 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1130872.302 1896171.018 0 0 1834927.753 0 0 0 0 0 0 0 0 0 0 0 0 3610331.581 0 0 1567245.584 0 0 0 0 0 0 0 965328.0075 1382494.095 0 0 0 0 0 0 0 0 1970067.113 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4060517.651 0 0 0 0 0 0 0 1489495.692 1115422.578 0 0 0 0 0 0 0 0 3785990.094 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1048956.186 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 986844.9586 0 0 0 0 0 1132867.647 1178576.742 0 0 2020626.709 0 0 0 0 0 0 0 0 0 1871016.902 0 0 1276820.064 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 808.6255 57.9 4 808.739_68.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 461768.5814 0 0 214688.1195 0 0 254212.1831 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249701.0974 0 0 0 0 0 207903.4841 0 0 129358.5023 0 0 0 0 0 0 149392.6913 134714.8123 0 0 0 209949.5689 0 0 0 0 0 98851.3984 0 0 0 0 0 96973.77317 0 0 151003.3002 0 0 0 248482.1559 0 116046.9302 0 0 0 0 0 0 0 0 0 0 99844.24767 110280.4474 0 0 0 0 0 0 0 0 0 136313.3727 0 0 148232.2319 0 245485.3957 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264863.9 0 0 0 0 0 0 0 0 0 0 0 C17558 di-transpoly-cis-Undecaprenol;Undecaprenol M+ACN+H Unique NA 808.739 68.7 4 808.7512_66.6 1847985.476 0 1942292.655 1420075.693 2512628.374 2209830.776 1870830.765 4225647.753 2961314.205 3178986.345 4074694.427 5265387.329 4019892.208 5523951.709 2325650.47 5883542.145 2376217 3405224.808 4353084.883 2736009.638 3306786.936 2139615.002 1827110.211 2000458.456 2181204.525 3262634.097 2299586.53 3852031.544 3028226.177 4320111.167 4002801.006 4044089.361 1514224.375 2017724.984 3265050.973 2888716.72 2774614.36 1900418.291 2578104.085 4176900.035 4062579.147 2659942.319 3358524.729 3457134.41 1570112.706 1406332.5 0 948336.5938 0 597609.6928 776976.9277 4465303.068 1475276.892 1555791.879 3129561.594 2455633.425 2979361.455 5517379.905 2392194.236 5071418.05 6408693.113 3963278.281 4784651.109 2846928.54 4867817.528 3567240.111 3336990.976 2451695.627 3484201.306 2070069.371 3542009.035 3865320.663 1197759.507 1065344.823 2767600.318 2895496.05 2880899.608 2121375.465 2314016.316 3085058.607 2684249.815 2902993.251 3893361.022 2521977.497 3080003.41 4793732.589 2638819.293 2781827.703 2586814.213 3824662.987 2326748.797 2274267.055 1415769.72 1368139.527 1588302.723 0 0 0 776759.4469 2201116.215 1586067.734 1444986.767 2772566.487 2620668.422 2659169.017 2936778.299 2744373.367 2861420.997 2945831.638 10446898.83 2825094.7 3771826.865 3358950.681 2849088.196 3694066.61 2514681.442 2548824.087 2537936.661 3500840.947 2920608.949 1677505.695 1623101.128 2383634.604 2864717.781 2451713.412 3319858.008 2735583.674 3228364.963 5437010.347 3570338.453 4395195.95 4842196.071 2791579.815 2349852.609 3654478.52 2640098.525 2124159.023 2546336.602 2622317.161 3490265.322 1806099.692 1665146.91 1538545.673 880003.9568 4060998.97 1643046.004 1616895.929 986187.9807 1698454.633 1949424.101 2983085.979 2616846.543 2147139.572 2493695.945 2590347.01 3648777.31 3036834.245 4116739.527 2690067.768 2384239.488 3084690.261 5744167.604 2417783.136 2746513.465 7773334.013 2668588.497 3732168.474 1640071.229 1675330.787 3033342.007 4140519.02 2998027.877 1879925.487 2016822.46 2891940.09 2667775.37 4523358.572 3856484.971 3156109.624 2411540.454 5719892.672 2598054.959 3254279.944 4257801.926 3900989.857 2102003.206 2033751.18 1014513.152 2158077.227 1396492.8 1525946.89 - - - - - 808.7512 66.6 4 809.0504_60.5 2705356.422 0 0 0 5239471.393 5861777.71 2949594.715 3703495.069 4706378.668 4822135.371 4676222.543 3925915.289 4414814.323 5088496.243 3684978.764 4488508.564 4882753.657 3506165.282 4918511.574 4126982.771 4626747.493 7747835.149 3633204.914 5130771.919 5038810.735 5725519.903 5009457.537 4171694.489 5671060.035 6896357.267 5683629.3 5274456.1 4256257.177 4407956.522 5956529.987 6876652.809 6760816.456 5558310.398 4183458.989 4571354.198 6113802.023 5597136.343 5028002.945 5814784.96 5426444.021 6346485.049 0 0 0 0 0 0 3388402.721 3791358.445 4175258.872 3607923.133 4119195.284 3658953.356 5147110.534 3950668.107 4381058.333 5649654.216 6751656.914 4550622.788 5762832.297 4999689.456 3664198.148 4519191.809 3898229.538 4242903.442 4479823.556 5699054.933 3592234.315 3062924.286 4935355.295 7360755.132 4840260.648 4227200.607 5441122.558 4565989.209 4393755.245 5355572.106 5398564.6 6490294.982 5977659.262 4652296.203 5638637.039 5552940.186 5923242.703 7584066.433 5334239.395 5153534.722 5550223.952 5110360.783 0 0 0 0 0 0 3041294.479 2907798.34 4940198.999 4809530.751 4792527.864 5345806.662 5351882.87 5246676.131 6379294.394 2788123.119 2113112.668 3520036.661 7181128.327 4778113.205 3986047.58 5099770.361 5933514.03 4352270.925 5196341.438 6026720.344 2954926.014 3218780.328 4484280.001 4951045.791 4689977.393 5436381.42 5935299.995 5881836.478 7282014.696 4614471.969 6303826.544 4745500.05 4951999.028 5039941.89 7015072.179 4963004.58 4990348.529 6449834.931 5999918.007 5142269.624 4542214.184 5527546.872 0 0 0 0 1194880.617 0 3274759.749 3255392.298 6031446.294 4242397.947 3794243.646 4866270.42 5396828.222 6244266.974 6748311.743 6181103.914 3667355.664 4398123.85 6188061.106 6638881.19 5279034.244 4883516.954 4147860.083 4620493.691 4825384.698 3016782.556 2927166.112 5569468.262 5262776.086 5521645.021 3375252.737 4844956.119 5570272.813 6643443.144 5668698.71 5350827.81 7818440.299 5251780.873 5405492.251 5955753.364 4919566.873 5481253.802 6177516.958 4408092.285 4375087.761 0 0 0 3225725.275 - - - - - 809.0504 60.5 4 809.4314_55.8 0 3756605.655 2067679.266 1440883.898 0 0 1655341.573 2125330.211 2523844.183 2001261.102 0 0 2798739.582 1774568.707 2041999.989 0 1336401.096 0 2588229.74 0 0 2102757.01 0 0 2467723.202 0 0 0 1552426.568 0 0 0 0 0 2092765.959 0 0 2228337.097 0 2398485.276 3847646.118 2146643.271 0 0 6215806.272 2376667.079 2024104.68 2094231.62 2321247.747 2356677.408 1980377.333 1663283.907 0 0 0 2461486.895 2594785.919 5920162.366 2581853.103 0 2375849.077 0 4284963.129 4536638.066 3041268.227 1977413.284 2883412.715 0 2760153.122 1857742.922 0 1810627.157 1351278.593 0 284705.7401 0 3727685.104 0 1717590.237 872448.4705 2275970.596 0 0 2755922.069 0 0 2654588.36 1900594.571 0 1761311.91 0 2619238.894 0 0 2249911.121 2107743.072 3219609.521 2227340.972 2514873.339 1873626.02 817757.8963 557600.8073 1176929.388 2634421.877 2170020.855 1593366.992 0 2748388.861 0 0 3638803.985 0 0 0 2125137.762 5463586.331 0 0 2196281.082 1637519.209 927841.5674 3108058.835 875144.7717 2006689.948 2444658.494 2807636.936 0 2731418.733 4301553.748 0 2284704.23 0 1420655.139 0 3231138.946 2560623.186 2591628.915 2119975.494 1989690.692 1533111.246 1605778.51 3167385.005 1850378.415 2232270.374 3040265.235 2381761.67 2039443.994 2493832.089 540688.3676 1482613.139 0 0 941284.8386 0 3940601.344 1603775.26 0 0 0 2737775.938 0 0 0 0 0 3020134.754 5169101.456 1127943.92 812130.6685 1881091.212 0 0 0 0 3385661.096 4490970.489 3882343.532 1314599.445 4254927.644 0 0 1458733.016 2425468.81 0 1821439.451 0 0 2789587.332 2408427.558 2882152.77 1250542.135 - - - - - 809.4314 55.8 4 809.5591_26 0 0 0 0 0 0 0 986509.3448 0 1634362.724 0 0 4991650.527 2725069.651 0 0 0 0 0 374994.3407 0 1962975.737 0 0 0 0 0 0 1689908.788 0 0 0 0 0 0 4085153.91 2753712.213 0 0 0 0 0 998944.6861 0 0 0 0 0 0 0 0 0 0 0 0 1187233.78 0 0 886451.0697 0 0 0 0 1683317.57 2987250.681 0 0 0 2189008.958 0 2190732.609 0 0 0 0 486814.4402 0 0 0 0 0 0 1644747.966 0 3531746.961 7669326.978 0 0 961291.9198 4507964.453 0 0 0 0 0 0 0 0 0 0 0 0 1123226.339 0 0 841531.4417 0 2209511.203 5473235.378 0 0 0 2476838.333 1289701.636 1488301.881 0 0 1472125.445 1068707.742 2413187.199 0 0 1964254.579 0 0 1762172.046 1909727.95 0 0 2485735.414 366914.1592 0 4920527.571 1765984.507 0 0 0 0 0 0 0 0 0 0 0 0 0 1383136.311 0 0 949311.7159 574889.9326 0 0 0 0 4918726.325 5959606.052 0 0 1257237.85 1100234.423 0 0 0 1562993.678 0 0 0 4175652.492 0 2853640.2 0 1682191.096 0 2348397.895 0 2569256.181 0 3666152.034 0 1327826.971 1513116.463 1156302.38 0 0 0 0 0 0 0 - - - - - 809.5591 26 4 809.5853_34.1 102695287.1 106915643.2 111280885.1 108378537.6 1749869.014 2026445.134 0 0 1832439.676 0 2582246.32 2262205.208 0 0 982773.1565 0 2465800.362 1928181.609 1083351.52 0 2615433.264 0 819498.6845 10677752.07 1544175.914 1490346.233 3760698.529 3196716.951 0 0 876744.7716 2209093.58 2135759.672 2542453.022 0 0 0 1054460.438 878289.2533 2179678.011 1557535.827 0 0 1718301.023 1284469.418 1566103.209 119682888.1 117825390 121892767.4 115138738.7 136126392.6 131836824.4 5608072.918 5499315.956 4951239.707 4670180.317 7230973.214 0 0 4437631.948 4029908.177 6991064.649 12926310.67 5631710.783 0 5057465.149 0 5593793.136 0 3804269.299 3987843.322 4535178.972 6032888.872 5534972.865 4623778.416 3386418.002 5108075.735 4340745.478 0 5221185.789 4169164.179 3817511.017 0 0 0 0 4024021.967 5819747.868 3915562.47 0 0 4943546.71 5465352.977 5432671.803 126209751.5 126273838.8 112518562.6 118299697.4 117680153 119080081.8 2852861.363 2049427.618 990202.0598 4088318.716 5773081.014 0 1610285.789 0 0 4738792.837 0 1841848.379 0 0 0 2581969.719 1486177.114 0 0 0 2449984.81 2611000.447 0 2521729.024 7037547.566 840934.4917 0 5883116.404 2166799.154 1922046.873 0 1642001.476 0 0 1115516.492 0 0 3294694.573 6367764.319 0 2473576.879 2359257.413 110116184.7 108610849.4 109453004.2 85737000.69 77055505.06 86668672.73 0 0 0 0 15726549 0 0 0 0 0 4539732.172 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6902993.471 0 0 0 0 0 0 0 0 0 0 0 0 93341979.96 101147112.6 94041400.18 146990832.1 - - - - - 809.5853 34.1 4 809.6498_36.3 0 867842.1429 937559.5069 928201.6224 883271.5694 0 0 0 0 3064601.194 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2265380.997 0 0 0 0 1038161.638 0 0 2425066.575 3474156.134 3415685.456 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3326152.985 3082718.66 2230376.832 1460834.907 1469542.407 1647195.456 0 0 1653003.051 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 793915.9205 0 0 5707079.193 0 0 0 12506441.13 0 828916.2855 0 0 0 0 0 0 0 1434002.546 1288785.654 1319579.966 1926504.257 1757803.201 2026905.616 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 997379.1492 0 1532634.014 2117774.482 2344522.96 1835100.35 2376046.529 - - - - - 809.6498 36.3 4 809.8603_11 0 0 0 34038.18481 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31099.3342 0 0 25601.71626 0 58407.08923 0 0 0 0 0 0 0 25379.67744 0 37026.93664 0 38661.30918 0 0 30615.70949 0 0 0 0 0 0 59396.096 63696.21334 0 68216.0421 123212.4209 52639.4333 61240.92041 0 82127.10241 0 65387.34712 0 0 0 0 0 0 0 0 0 0 0 72996.37559 2025528.045 83090.57631 0 98819.26548 0 0 0 412689.9008 0 0 0 0 0 0 56984.45909 0 0 71275.00466 0 56022.77436 59922.11518 39116.44633 0 0 0 44044.55332 34872.98857 51170.09725 41799.06061 50816.40108 0 0 0 0 0 0 0 0 0 0 0 0 0 47426.65346 0 0 92018.1812 1179995.249 0 0 0 0 0 0 0 0 376158.5658 53876.35092 0 0 0 0 0 27379.72808 0 0 0 69113.96432 0 0 0 0 33759.44003 0 34984.16364 30243.13775 31307.18965 35599.58343 0 40113.68123 0 42293.13372 0 0 0 0 0 0 65137.05769 42595.10989 0 0 85677.17105 48461.47483 62216.29829 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 519171.2274 0 34025.99452 0 - - - - - 809.8603 11 4 810.0483_60.5 0 0 0 0 774246.4482 697269.4752 581205.3714 747798.4375 820679.5245 0 0 0 1284144.667 959824.2645 0 1278416.027 520113.233 2073527.402 783430.4893 748417.8413 3260992.856 1092700.458 708366.2815 0 868117.7439 899311.9422 2817150.213 0 1348303.892 1775544.776 451502.7976 884545.3816 849560.091 1044621.593 815381.3611 0 0 909256.68 676666.9369 880571.4775 873684.6536 1067522.314 1147965.63 1100000.379 837012.0549 1109421.625 0 0 0 0 0 0 0 0 0 1398225.993 643095.7597 3060231.806 918633.4291 0 0 1306320.481 3103634.222 666516.4297 968387.74 386130.1967 886946.5652 0 2562295.191 1158097.53 871458.6307 928474.9271 0 263241.7888 0 744553.3891 796284.1763 713660.5653 597371.0587 738773.2284 826235.608 880791.2105 1373519.4 945966.8068 1090125.013 843810.9587 0 870218.4886 737885.7092 1233859.476 921208.257 1036639.417 818487.7014 833558.0675 0 0 0 0 0 0 0 0 896341.3342 504680.1062 2968945.341 0 803283.7746 1075265.557 0 2089400.315 0 0 1574971.056 1631369.475 892765.4455 1294496.83 1050390.554 1042654.323 921974.883 1172548.225 0 0 1027917.87 1064835.558 2010205.639 852966.4244 683110.0311 1185544.532 1430911.164 0 1444870.161 738689.2832 1279832.655 1438255.687 1450088.788 0 1150540.046 0 1241750.465 426933.868 644720.8474 566565.2848 0 0 0 0 0 0 0 0 746410.1237 0 0 2575497.453 1020030.336 788975.2171 0 1126496.788 0 802595.6551 790152.55 1011986.526 673668.4963 517211.0871 3956126.035 786761.2835 3504907.189 0 2123771.76 841157.2028 1537812.763 966786.4837 0 0 849488.1434 1044123.747 1000099.266 1718175.626 1234631.838 1680648.317 1127398.915 895807.904 1059943.597 864378.7125 663653.965 488370.3278 649413.1014 0 0 0 3034289.624 - - - - - 810.0483 60.5 4 810.3959_56.4 0 6246648.757 3432139.424 2160941.691 0 0 2214629.805 3705735.373 0 0 0 5215080.439 3269519.964 0 2201218.692 0 0 0 0 0 0 0 1382295.869 2407492.967 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2935660.795 0 0 0 3794073.513 0 0 0 4849926.225 4797837.825 957520.5365 7410363.066 0 4363680.997 1830515.142 0 2470784.374 2531587.498 2704378.292 2571487.898 0 0 2678410.143 0 0 5012530.8 0 2749593.945 0 3622215.007 4039328.538 3218442.798 0 0 863950.9427 1529080.152 1533894.305 0 3132921.892 0 4162547.576 2530541.213 0 2518654.547 0 3247116.592 0 0 0 0 0 0 2566071.434 0 0 0 4713173.684 3723975.579 4733477.613 5222947.976 3767527.168 3122516.817 1042361.122 1700455.753 0 2655127.094 0 0 0 0 0 0 4362918.559 0 0 2301008.73 1878688.821 2805501.653 2577433.442 0 0 4031055.478 1610885.134 1417850.835 2524106.977 2350079.664 3292822.31 0 0 2829864.123 0 3339093.257 0 0 0 0 0 0 0 0 0 0 0 1480866.07 0 4671793.38 4355123.558 4553924.444 4578018.702 3579631.955 1334809.425 2336750.107 0 0 0 3575729.024 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2011848.466 3715230.219 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1610111.103 4272271.173 2583521.859 5966215.629 0 C12020 Cethromycin;ABT-773;A-195773;Abbott-195773 M+2Na-H Unique NA 810.3959 56.4 4 810.4207_56.7 0 0 0 4558202.689 2747448.039 2331321.777 0 2601986.324 2246938.786 2869639.336 3160381.469 2684126.819 3100902.11 2708747.607 2427984.262 3074436.424 2504169.384 0 2851953.747 2223180.635 2480413.797 3619649.306 0 2529633.319 2321833.287 3269068.041 2195968.861 2079559.716 3203584.844 0 0 2833458.474 1951623.706 2439771.15 2729680.905 6469928.391 1775493.772 2854056.232 2488828.094 2813611.806 2680112.379 466601.8218 3469405.651 2597949.062 2266442.349 3142445.602 0 0 0 0 0 0 0 1471116.59 4123293.106 0 2834726.805 0 2901989.533 2144844.295 0 3119380.089 4307811.617 0 2006139.806 0 2539700.384 0 2925126.429 0 2533762.496 4979794.91 0 0 2212835.898 3814072.286 0 2172820.655 1188416.602 1668076.866 2674968.048 2699204.701 1834140.837 3894717.428 2166558.551 2610333.27 2756698.058 2944696.726 1884724.769 1636236.579 4345437.572 2375064.83 2215098.077 2845882.594 0 0 0 0 0 0 1070454.574 0 1788547.296 0 2758341.38 2979729.778 2041716.621 0 2562588.821 0 0 2205960.343 4028811.03 2084761.677 0 2747374.678 0 2904577.15 3246824.787 2855855.176 0 0 1428548.505 0 3604565.365 2838447.33 0 0 4420851.653 2915801.789 3411279.196 2960168.948 4590372.832 2002417.829 3331249.486 2462892.595 2225883.427 2511991.433 3289774.428 2704987.479 2018920.61 2163555.339 0 0 0 0 0 0 0 0 2166686.089 1836861.785 2068872.93 0 2473300.839 2550076.65 2756926.226 2163457.746 3755275.316 2810242.899 2832649.514 3057676.889 2344095.365 2083999.722 4613595.995 2303071.223 2474766.655 1644193.207 0 3190880.148 2803319.391 4969250.162 2004970.097 2644050.641 2816972.978 4377106.778 2509588.622 2766690.564 0 2544302.381 1953315.624 2157822.883 2688081.948 2489950.589 2735761.131 1877470.336 702894.2133 0 0 0 2142260.631 C10816 Protoveratrine B M+H Unique NA 810.4207 56.7 3 810.5298_55.7 1316158.167 0 1110610.62 657859.35 2241445.198 1594434.042 3748944.809 3361605.911 3525396.66 4265957.763 3947538.28 2323044.455 3737381.875 4760158.933 4079391.526 10030591.25 3952344.431 3723379.569 5943550.311 4646146.013 5707782.667 3517061.543 4894603.92 5249095.043 5851243.767 0 4190544.977 4028032.849 4388080.477 4729255.682 4987094.459 4893498.153 4389972.535 4033172.49 2231392.316 4908274.172 3682748.303 4002744.321 4415182.003 3335820.38 5215305.012 0 0 3691865.398 3573537.221 5845365.631 1638653.929 3237985.362 2279917.398 749131.6883 1654081.91 1709922.755 4562147.155 3556351.789 3522298.407 4034726.941 3699638.252 0 4211349.705 3720562.344 5341769.333 0 4792073.849 13766897.74 2987534.758 3572334.776 3798943.107 3322588.604 2716204.864 3099387.472 4415000.795 3729973.238 5889859.895 3615114.155 2706226.901 2377394.587 3979311.663 8345438.857 4174377.461 3586470.8 3703896.055 3085905.493 3591977.644 2839753.504 4852060.254 3481998.49 3678564.679 0 4500962.778 3747212.979 4063520.84 3656412.293 4167286.441 3803349.061 1732843.291 1067040.216 0 465664.7493 0 1151327.588 0 1848979.653 4335714.041 4768026.059 4647362.521 5605483.005 2728318.154 8592178.739 5005123.044 2667461.492 3015154.223 4295728.528 10982951.7 5187212.971 4130751.786 3955836.59 4201003.362 2036600.993 0 4502221.424 3078535.769 4441667.081 5381909.458 6867482.122 2860672.171 3106884.761 5522910.524 5313338.889 4002955.572 2125061.561 4096965.805 4253452.211 2427106.44 3265751.636 0 4095335.184 3152710.356 5360230.537 2956441.172 5017869.657 4236497.328 4838126.872 884763.9801 1273496.772 0 2655008.92 2987877.306 2677928.143 3342566.182 3549427.729 3159301.628 3769034.221 3641311.145 3778653.421 3594142.886 3319846.377 4064877.413 3443082.052 3298005.469 3492466.937 3247153.597 5739852.724 0 11396245.48 0 3228947.009 3511759.756 3582029.566 3147306.682 3447013.385 0 3352635.849 3469244.944 3250936.244 3138677.196 3168127.653 3249806.298 3093867.143 3107404.993 3527412.948 3552363.861 3754320.102 2161609.997 3496503.421 3504607.152 3568985.989 3546838.443 0 2903531.478 0 2796681.904 C06764 Tetranactin M+NH4 Unique NA 810.5298 55.7 4 810.5981_34.3 323668872.2 349722541.4 409103813.3 418491279.8 12675402.12 12504642.97 5764978.743 2462522.817 16508239.72 3574467.346 4228476.334 15932244.36 7892098.323 3187245.702 7569242.621 3884286.291 16636012.65 9818344.452 7228494.571 3646272.893 4201098.47 7252266.985 7592234.024 40701863.87 10783080.16 17878298.54 7812381.421 8981048.689 5124072.86 0 7658739.401 9191468.073 12369157.86 17717634.59 0 0 6138762.641 13753186.87 7948659.95 21097763.16 9697749.592 4534432.849 2307681.142 8560505.112 9007913.697 13541704.53 441105023.8 419031758 390535830.4 362385612.7 477544075.7 454227389.7 22260198.12 22774640.29 18428496.75 9090041.438 19266507.05 13688172.95 0 18052817.84 14070150.98 21443291.47 43234841.9 12514551.27 7085721.137 18145159.95 10707619.14 22502098.01 15994699.57 13624942.11 12073367.7 17819009.81 20125212.95 21795195.69 17866482.86 12607737.49 19849071.47 16370568.24 12430964.99 14507884.37 16199439.3 19550289.37 7268884.033 18844359.21 15055268.71 13853724.49 13549775.11 16807931.4 17112076.89 15370253.07 10646769.55 19036209.53 20183695.73 20280126.22 444155074.5 461520266.2 349581729.9 415388734.5 444519433.6 478762799.7 19295657.76 19658506.32 11442219.09 35026511.83 21961460.21 7097477.614 11055901.52 9899738.847 6243921.862 49864372.26 13268787.94 13636739.27 12700991.3 4695131.592 13910872.68 17085070.05 18181287.05 7607087.989 0 9574995.739 20655913.76 20795817.29 8029859.998 22635089.25 34158713.86 12487107.72 14257154.19 14640341.7 27954563.46 22852803.22 9092558.423 18795912.51 17968108.09 7757576.082 14600016.31 9261175.276 10268415.08 14104397.03 23686431.42 14362703.5 20835240.74 18810153.95 412145821.7 424676053.6 405785029.5 329849731.2 322704839.2 380323147.1 6570850.233 6678776.168 0 0 43679512.79 0 0 3910770.287 0 0 34949946.33 6361310.042 1085568.118 0 139014327.2 85415344.91 98478757.47 8210677.109 0 6120025.284 7325626.22 0 7471151.421 422455.3378 5268842.644 72765.06189 38815795.08 7004269.278 0 0 10705585.69 1546440.964 0 0 0 0 1515161.809 5513069.817 5370192.896 368080824.1 387976568.1 355798107.5 484202371.5 - - - - - 810.5981 34.3 4 810.6217_56.4 0 0 0 0 1764793.835 1859329.168 5093931.94 0 0 0 0 0 0 5212163.637 0 0 1998017.671 2079335.704 1637975.181 0 0 0 1107801.752 0 0 2433839.734 0 0 2163560.829 0 0 0 0 2291991.86 28738912.61 0 0 0 1576119.478 0 0 2621250.836 1987711.934 1692855.532 2286352.549 2726818.987 0 0 0 0 0 0 1412698.568 1496300.034 1303781.336 1138931.507 6457115.403 0 0 0 0 1687630.004 2801304.544 0 0 0 0 0 0 9688517.506 0 0 2357633.42 1603753.077 1032227.673 867600.9775 0 0 0 10158251.79 0 0 0 0 1409603.333 0 6421210.673 1439796.933 10433042.04 2511850.185 7450788.609 8515605.165 0 0 0 0 0 0 0 0 1499709.766 1173212.177 0 0 0 0 0 0 646608.2117 0 2421575.869 0 0 0 0 0 1046165.632 0 0 0 2139183.523 2249234.742 0 2016330.173 0 9074407.51 10628623.98 1749133.717 0 0 1530074.335 1329955.825 1289202.297 812674.5391 0 5851671.048 8566796.588 0 0 12216761.61 3216570.483 1903524.51 0 0 0 0 0 0 1050239.658 1857798.004 1191059.04 0 2452294.223 1798791.328 0 2039187.476 0 1551620.479 0 0 9841767.508 0 0 0 0 0 1710391.67 0 1425999.743 0 0 18448754.3 0 9063693.869 0 2091384.518 0 0 0 0 0 0 0 0 0 1875461.382 4808750.58 0 0 0 0 C13894 1-O-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine M+ACN+Na Unique NA 810.6217 56.4 4 810.7471_66.6 1398219.256 0 2322694.245 2400565.987 7939822.762 3910710.732 5086252.039 4210183.717 5787352.123 4814130.567 3694880.162 4982254.066 4778594.238 5300750.449 4877646.223 7091202.275 4109160.937 4932540.573 4355608.501 5811200.644 4989845.111 6120365.307 2306091.061 6516181.885 7752010.048 4484615.359 5211722.391 5067675.421 4263621.347 8516107.491 3914278.906 4478828.325 3601922.389 4499551.231 6320928.549 6925156.186 5472210.947 5304931.396 4562638.052 5362158.874 4234808.892 7101636.828 4462760.064 8159653.772 4649503.197 4485712.385 1552418.934 1241189.001 1577030.519 2021738.133 0 0 3958069.107 2952423.963 6822199.099 4972828.334 4723461.688 6225920.69 4761311.219 3934356.444 6549951.276 7050462.463 5732756.175 7423637.396 5372333.376 4038098.992 7066267.142 5692774.298 5071346.474 3851899.041 6668448.056 7099797.948 2261020.295 2378402.916 4864565.44 6395309.873 6052337.788 4000539.795 4689301.017 5318845.705 4781620.114 8652479.568 5687172.859 5391245.036 7303540.148 4940007.234 5974530.575 5359192.113 4429707.743 4940258.051 5824950.669 4910621.355 3438954.74 3793985.786 2623380.068 0 0 164925.5415 694272.3673 648799.873 3015334.614 2510782.589 5785290.724 5162731.785 4587519.962 5463754.381 8471481.366 5185791.852 5415907.081 5042938.721 5396983.911 4099269.507 8166785.193 5289456.411 5472615.668 4024362.997 4873063.634 8302972.956 4636860.053 6700309.377 2996493.709 2460709.878 4848449.078 5165302.551 4861285.837 3974984.49 5077031.548 6245299.224 6970766.82 6507225.991 4905818.886 4471026.017 6170636.403 6277082.823 6915300.35 6555668.933 4204573.536 5717114.772 6076146.667 4969239.793 3629333.775 2869076.819 280213.652 0 0 1488767.563 1507813.562 1585881.082 3112462.624 3063647.714 5551364.564 4540472.415 3977612.09 4236026.715 5240073.293 5980862.292 6575615.269 8764063.989 4105347.806 5042845.883 6492191.876 8180253.504 4287120.325 7168340.593 6518063.484 4815310.929 6117309.168 3354601.553 2698285.807 5216275.69 6429835.369 8377290.769 3407767.814 3994918.361 4792138.911 6031266.033 5241589.043 6146005.89 6320321.802 5810796.23 5597434.547 5181493.979 7357291.268 5241948.695 6581986.153 3400811.269 3385351.979 1333478.704 1228348.291 0 1736215.335 - - - - - 810.7471 66.6 4 811.0459_60.7 944516.8856 0 0 0 2223182.461 2249245.366 1096396.386 1735779.82 1490486.077 2473097.388 2387959.806 664318.6938 1702502.076 2384581.281 1908585.874 2540696.055 2177828.407 5153210.882 2179500.683 1788194.805 0 3226643.888 1343783.115 2168670.347 2152027.746 2827398.373 1722716.467 1777552.141 2872555.019 0 2552988.002 2373487.042 2360024.522 1929087.989 2281907.685 2176132.723 3313023.094 3957623.252 1974982.69 4502322.235 2450031.447 2944494.189 2645660.254 2678044.791 3076703.467 3331711.659 0 0 0 0 0 0 1460307.13 1633731.119 1960262.4 0 1550034.017 2003994.776 2441896.726 2109881.572 1724519.095 2283866.939 2178710.281 1763208.349 2648376.666 0 2046150.886 2513999.752 2028584.052 1757965.15 1617449.616 1813131.152 1980591.855 1575077.19 2504097.929 2952748.602 1926733.994 2127987.553 2626559.096 2234623.82 2481857.779 2275766.009 3343124.237 2487273.799 2856384.543 2429668.587 2764494.689 2226747.906 2600055.259 2180544.811 2829683.141 3347759.47 7926543.452 1613712.123 0 0 0 0 0 0 1028315.522 1049103.049 1595475.595 1547431.753 2431454.997 2597797.178 2101056.454 2474221.567 0 0 0 3069246.198 0 1986518.945 0 2362866.57 2694559.153 2979334.248 1197472.083 2243919.44 1733516.206 1004452.965 2353337.802 2282369.53 1912621.904 2683928.468 2315020.162 2199855.11 3226554.174 2337524.932 2789394.232 2503107.298 6184603.532 2727262.553 3633947.63 2688531.982 2999111.403 2440610.143 3492905.651 2548824.948 1390593.372 3378618.521 0 0 0 0 0 0 1188536.166 2977586.876 2867344.587 2950086.522 3858098.247 5568081.397 2733278.45 2454198.12 2144969.087 1748744.873 1805646.246 5028006.623 2667409.642 2837598.176 2564974.79 2139424.501 0 1688167.371 2095422.231 1091280.455 1447389.198 1695773.663 2254476.727 2276081.086 1556939.197 2756951.158 2447729.645 3110616.332 2184313.314 2134665.948 0 2995944.591 2307021.835 2632804.669 2641413.928 2068491.349 2673595.135 2206994.709 2412184.741 0 0 0 1357713.461 C08118 Ceftizoxime sodium 2M+H Unique NA 811.0459 60.7 4 811.1089_77.9 0 0 0 0 1517123.681 2022529.996 725551.541 1246097.299 1277472.837 1068709.65 2512797.699 875899.8731 686365.4171 1403390.869 1136093.933 1685813.113 1091616.113 4500193.466 1432652.422 1348384.197 0 2318801.31 1605328.876 1480992.55 1148245.064 1520164.706 964584.635 1178468.411 2173426.072 0 2680349.74 1519890.336 794455.1723 2527380.253 1885790.451 1533136.288 788785.842 961528.9767 1197438.901 1355020.144 1446896.086 2283514.909 6529489.133 5223535.763 7071340.359 1366788.818 0 0 0 0 0 0 586092.3441 615064.3185 1234843.892 0 884057.8775 4839053.242 1270061.991 1082270.473 1255485.969 1712008.537 2040923.108 1790910.242 1423488.889 8921500.248 925955.2339 2049569.794 1482529.559 1539822.885 5690298.86 1241075.938 0 0 1429500.849 2128649.716 2036277.974 2835264.44 1294631.148 1509132.467 2015385.058 1689031.851 3962304.032 1617276.25 1619640.871 1690800.314 1661437.818 1242788.824 1404212.155 4409481.68 1203861.138 1523173.466 1048954.222 1130292.241 0 0 697749.7123 1971535.787 0 0 578969.4958 526238.2156 1696673.076 1043131.472 5509041.243 1306997.497 5779120.302 1922570.51 0 0 1173136.34 1198113.771 0 5921137.378 6295185.692 1663051.313 1389242.392 6154462.928 0 1423050.676 1866986.132 475509.206 1625550.301 1893682.791 1056184.854 1444513.396 1615505.357 1834829.328 2229585.49 2877737.815 1756114.592 1434234.025 1408693.629 1284387.868 1797967.818 1558127.057 1594137.881 2746935.553 1587639.395 1358888.58 0 0 0 299991.8333 0 0 0 0 0 0 1321591.021 4358053.319 0 0 1762967.095 5642592.951 1582867.707 0 0 0 2002282.626 2608803.122 1093813.102 550779.7909 3548756.04 1453912.746 3351342.236 0 2583347.802 0 1747214.61 1467498.65 731675.5818 1503341.802 1309582.114 3853445.052 0 558485.6676 5054821.215 1640951.18 1318708.571 746074.4417 1768790.582 1509194.675 2945656.99 850946.6775 852887.2818 0 0 0 0 - - - - - 811.1089 77.9 4 811.4242_55.8 1291291.714 3089849.084 2249894.214 2007459.427 2832444.328 2690955.256 2067622.369 2462070.403 2199015.728 2231170.504 3099364.561 2763038.231 2748252.944 2118018.332 2313122.874 2296109.989 2345874.004 2145475.475 2979317.042 1916753.813 1464453.039 4017027.141 1023211.008 2857318.949 2429032.849 2155717.254 2418969.371 2920082.546 3232690.363 0 2267306.683 1161119.94 0 2141635.101 2858902.175 0 1726779.396 2243950.147 2059257.964 2636799.509 2582753.898 3196637.123 3273265.62 2135913.66 2864102.142 2222925.638 2287207.655 2470516.069 2036349.029 1960682.608 2120961.6 1580971.725 0 1404632.593 3175250.225 2118041.771 1720958.855 2541697.896 3050583.553 1733652.073 2834839.263 3547632.58 3605375.699 3120535.845 2806194.384 2130326.143 2200431.86 2817581.976 2793358.114 2591067.035 2970153.847 3353672.263 1473627.816 1331544.165 2175816.007 2756287.608 2981790.376 1772252.939 1401021.92 2648274.68 2702056.841 2858870.156 1941514.207 2925672.266 2881975.529 2297227.044 2995996.235 2947497.512 2047418.731 2829808.868 2372259.648 1978737.922 1706612.538 1880035.514 1512172.065 1965568.87 2194033.821 2101114.506 1792213.964 2156085.288 1672379.338 1263869.686 2853927.398 2387023.865 1743292.702 2982157.669 0 2761422.526 2310006.846 0 3468702.067 2233610.568 2985259.57 2296071.748 5474500.734 2290625.526 2502376.463 2887274.492 2406620.82 3013288.561 1571460.626 1497928.058 2007320.182 2216941.081 2720020.231 2160832.575 2150241.479 3019675.218 3075641.472 2602953.978 2563914.952 2158476.826 2689139.861 2202289.003 2272857.11 2087857.591 2128884.854 1834765.111 2748679.888 2484347.3 1502679.405 1610762.655 2026158.204 1584918.589 2111907.403 1938446.755 1686567.738 2229129.495 1975090.994 1341034.957 2496361.757 1627663.649 2096257.733 2141766.355 2147729.3 2696102.986 0 0 1791316.728 1768904.655 2503494.057 3244888.534 4702715.34 3553711.902 0 2253422.706 2416368.228 1162101.35 1645663.068 2729950.789 2812905.8 1353987.333 2218738.356 1976346.494 2076042.105 4581668.087 2521231.574 2805854.665 3890413.189 2215169.038 2212921.147 2146590.872 2618660.286 2216848.469 2148295.95 1875384.219 1686497.435 1972476.803 1724452.692 2847978.627 2156426.676 C07201;C09218 Vinblastine;Leurosidine;Vinrosidine M+H;M+H Multiple InChIKey=JXLYSJRDGCGARV-XQKSVPLYSA-N;NA 811.4242 55.8 3;3 811.5398_26.7 0 0 0 0 0 0 0 402437.2658 0 0 0 0 0 0 0 0 0 0 6766986.927 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2345837.196 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3838353.123 0 0 0 0 0 0 0 2450484.449 0 0 0 0 4201268.065 0 0 0 0 2639390.603 2748696.165 0 0 0 0 0 1737874.431 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4322704.485 6951820.035 4509403.296 0 0 0 0 1341865.112 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5584787.129 0 0 0 0 0 0 0 0 0 6679498.073 3067781.805 0 0 0 0 0 0 0 0 0 0 1575339.394 0 0 0 1875758.569 0 0 0 0 0 0 0 0 0 0 2113569.15 0 0 0 2135984.455 0 0 0 2899588.822 0 0 0 4636735.361 1921496.89 0 0 1558659.54 0 0 0 0 0 0 0 0 0 C20534 12-Demethyl-1112-dehydropaspaline 2M+H Unique NA 811.5398 26.7 4 811.6031_34.4 146058672.8 159028701 190113830.6 190614198.4 5165894.206 5778021.386 2944052.785 1345100.146 10539052.43 1821227.057 2136757.893 6858838.136 4457677.297 2096586.261 4307090.349 2250060.745 5312046.217 3162642.087 7589574.055 1943867.026 1837192.161 3276092.826 3678517.224 18536086.37 5270278.491 5350583.049 5342811.09 4322830.432 3063451.455 0 3146115.402 3576840.819 6243178.045 8043089.977 0 0 3282780.19 3943919.603 3396394.354 6621365.117 6038834.144 3018611.265 1383751.847 5171416.511 4708851.338 6503921.16 194209328.2 189490441 179891751.1 161396326.5 229105527 210274021.3 11200027.99 10334688.88 6438546.723 4492872.489 8755199.536 5629413.048 0 11198784.12 7663641.44 9944501.891 18392736.46 7099132.276 3831135.701 7100053.472 6613047.586 9654376.203 7530950.377 7875654.577 9381122.797 10459728.64 9728460.473 10624346.51 10569261.43 6410787.674 7823924.66 8722953.518 6073830.887 8763878.208 9100003.663 8473202.577 3890542.598 10611632.97 5176193.017 0 8361979.715 7774029.153 7261199.945 6305169.014 6791439.331 9373613.75 10347061.01 11867439.07 204864843.2 211493249.1 156725565.8 184021436 207418667 220258166.6 8598553.241 8643650.334 4371376.653 17873704.08 10416728.64 3352256.532 4736686.262 4903663.426 2385918.828 24447139.04 7474277.605 6687260.43 4392509.664 2002147.93 5789074.642 7657130.734 7607625.57 3554714.438 4235373.862 4594710.689 8332654.064 8269008.902 4228328.629 12021521.18 22596487.72 5653628.619 4191585.75 6749842.741 19416792.47 13862966.43 7038153.576 7778518.737 12754241.14 4374062.965 12671396.3 5163040.348 5471153.709 7791796.897 5799370.251 3974810.831 8355468.132 9012687.603 188690779.7 192573843.4 187310773.4 149258012.8 150091932.1 178598827 2382275.184 2448559.455 0 0 18908633.7 0 0 0 0 0 13756507.53 932935.9253 0 0 59847591.67 37798174.66 36305639.81 0 0 2318250.966 1629764.077 0 3038995.808 0 1475790.608 0 20576086.55 3266581.217 0 197014.0183 5638135.131 0 0 0 0 0 0 1007752.73 1241214.743 163392357.5 175184871 160244360.1 213321412.7 C16258 Petromyzonol;5alpha-Cholan-3alpha7alpha12alpha24-tetrol 2M+Na Unique NA 811.6031 34.4 4 811.6631_36.1 2978296.549 3881765.858 3614182.763 3501267.496 519141.5222 372255.0302 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3718851.072 1824372.885 0 0 0 0 0 0 0 0 217587.2027 7900768.667 0 0 0 0 0 0 0 0 0 0 437734.7062 7735015.819 3868274.508 3847562.083 3637868.036 4509043.967 6315296.445 5889406.722 1006201.045 879379.6005 0 0 0 0 0 0 0 694513.2521 0 13230862.84 0 0 216106.7716 1090876.279 0 454916.9702 0 0 882088.2861 1398199.712 0 0 0 0 0 0 6534332.707 0 0 0 0 7863838.001 0 0 0 0 0 0 850552.0714 1147681.345 5696767.309 5501579.623 4430064.109 3993497.235 4272911.875 4641334.047 979286.9899 929737.7672 7241524.019 0 0 0 1186646.806 0 0 2735678.006 0 530106.6701 0 0 0 0 0 0 0 2243593.151 6214962.285 982140.0683 0 0 0 0 0 0 0 0 0 3940985.599 1100508.556 0 0 0 0 696360.7194 0 0 1377413.939 932632.4323 3922168.909 3715630.869 3647462.347 3155042.192 3261099.431 3388433.213 1085657.093 1012389.724 0 0 1980833.317 0 0 0 0 0 1996615.416 0 0 0 0 0 0 0 0 1000036.791 1033962.689 0 0 0 0 0 1979372.599 0 0 0 0 0 0 0 0 0 0 936156.4075 0 3858109.516 4453468.504 4460108.814 3997711.582 C17558 di-transpoly-cis-Undecaprenol;Undecaprenol M+2Na-H Unique NA 811.6631 36.1 4 811.8508_65.5 4153808.396 1036516.465 5919592.281 1602820.986 1359649.387 1289374.685 2871545.358 1950535.797 2057467.573 1187011.082 2277381.461 2948796.547 1544393.166 2499400.104 2393645.73 1631420.642 2723364.717 1737570.508 2561994.867 1417479.966 2124286.257 2340696.49 2241643.6 1768488.81 1333695.685 1872204.878 2025376.672 2334793.464 1959079.974 3113032.78 2991844.34 2203227.627 1862841.162 2324759.653 2344876.111 2548141.97 1981756.189 1737163.007 2439436.083 2347031.035 1965790.53 2291056.895 1852473.505 2879634.266 2117210.364 1871625.249 1293848.656 1010611.999 1692679.753 5673988.839 1058463.577 2822598.017 2115225.578 1752462.559 2728322.461 2715936.449 2172553.057 2810062.865 2951065.298 1964187.933 2198329.947 4052789.548 3469048.931 2611372.02 3541549.336 2732282.33 1995047.524 2320348.115 2053503.033 1980047.578 2637036.442 1903615.116 1353120.647 1413624.394 1727716.512 1429007.889 2713055.1 2245554.367 2436167.471 2000396.724 2278206.703 2044811.921 2373748.732 1866219.922 2410769.24 2417108.942 2265804.188 1809029.359 2078345.654 1398830.433 1772569.963 2172969.306 1377400.934 1289627.056 1548490.666 1401735.009 854991.9783 777646.553 1916512.264 1760255.675 1245567.401 1475076.067 1551753.227 1175445.018 1242619.168 1548796.715 2848426.976 1912377.461 3725359.335 3616193.227 2911917.032 3518848.807 2975301.219 1993649.282 3420005.219 2472046.445 2343966.68 2248060.87 1123188.267 1704152.104 1889661.207 1161502.884 1556764.831 2403225.867 2318234.445 2105540.992 3217593.986 2352479.83 2785410.502 2460786.781 1298724.917 2873978.187 2238012.827 2614816.837 1972588.604 2811890.143 1777622.238 2896097.126 1716543.224 3403983.594 1688710.803 2364185.192 3796079.904 1032858.481 1247144.556 2108317.642 1079057.517 1930532.644 1509585.564 1334118.976 517094.0513 2370709.494 2035334.686 1477880.227 1470452.63 2374710.974 4110616.975 4786958.073 2742886.004 2068810.37 1488638.392 1554379.885 1474543.454 1986002.817 4155137.265 2028319.894 1970963.97 1640876.626 1507153.406 2300324.563 3103370.367 4002340.42 3059973.296 2585107.164 2082349.8 1893448.017 2986166.384 1858685.936 1476895.161 2724992.266 1903294.123 1475701.625 2782457.802 2368003.511 2450641.888 1695097.629 1777204.489 2380414.965 838016.9566 2967416.841 2208876.643 - - - - - 811.8508 65.5 4 812.1102_77.7 0 0 0 0 0 2862550.025 0 1511578.969 0 0 0 0 0 0 0 0 0 3790977.194 0 0 0 645890.0084 0 0 0 4721051.587 0 0 0 0 0 353481.8513 0 3163258.738 0 0 0 1622009.516 362795.2613 0 0 0 547245.3779 859279.304 0 0 0 0 0 0 0 0 0 2838245 1263146.143 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 733550.3286 766540.242 3113040.162 0 0 531276.0177 566872.0404 0 2756913.305 1498121.338 4776187.055 0 0 459011.4745 0 0 0 0 2545609.41 0 0 0 0 0 0 0 0 0 0 1595751.903 0 482532.2448 0 0 1007289.821 0 0 0 862391.1726 819090.7614 0 0 0 0 0 0 0 0 0 0 0 803147.3804 0 3559263.76 1495348.448 0 912251.2854 0 0 0 0 0 0 0 0 0 0 0 257247.1873 0 867238.16 0 550261.4966 0 0 0 0 0 0 0 771531.6828 0 0 0 0 0 0 3412712.38 282957.1108 931370.9222 674380.1799 0 3085024.08 0 0 1420872.825 0 0 0 0 0 3063976.8 0 0 0 0 0 0 3296403.325 864653.8086 0 0 0 0 202929.9826 0 841429.5817 - - - - - 812.1102 77.7 4 812.3923_56.6 2470298.357 8135776.481 5644888 3821858.225 3736140.941 4409758.5 3780401.148 4338212.022 3614138.135 4370036.388 3200472.031 2573580.881 3921086.567 2848084.63 4342683.436 4091192.982 4186949.791 3488892.688 3063586.417 3326424.351 3512900.734 5197267.934 2929795.016 4387382.514 3830396.164 3798533.971 3056039.382 2721919.126 3885935.248 3977736.451 3505257.847 4452482.66 2701936.891 2260470.63 3766962.861 0 0 3494244.248 3330360.081 4850358.56 2236456.814 4089181.038 4379389.556 4226771.602 3431246.449 4551331.598 4153024.681 3187855.705 6391139.436 6380570.365 4400299.484 4343167.587 2054214.272 3154215.412 3038256.01 2676822.759 4267541.143 4468273.242 4524368.271 2297820.987 4372199.53 4524656.953 4494903.833 6170922.643 6637722.303 5012294.11 3964464.317 3556924.482 3184491.175 4393291.508 4394584.435 3249958.351 2532494.716 1849875.936 4044978.351 4463393.37 4866772.756 1431508.972 3386706.317 4214785.066 4075550.512 3770408.018 2837412.367 3943916.73 4018018.39 3332907.76 2887495.248 3896115.239 3004684.439 2731015.228 3646517.421 3964014.985 3015855.32 3451148.201 3944639.661 3716949.004 6252357.615 5313008.799 5765018.604 3331069.264 2351965.636 2069776.404 4332312.13 3990701.773 2761033.841 4440298.464 3354755.81 4468374.21 3669940.025 0 5824209.354 3461953.017 4823155.947 3663791.536 3469418.954 3908507.7 3602352.719 4062911.922 4033187.089 4149311.236 2293154.493 2140601.196 2135496.797 2926163.319 5074296.881 3461819.949 3171298.288 3220873.717 4849812.295 5086989.626 2986672.375 2288608.5 4356005.553 3514799.629 2702523.22 4178523.737 3533905.625 3799506.331 4018825.657 3752370.492 2819748.363 3900615.394 3575236.305 5269939.975 7931686.518 7312128.635 4884275.503 4096435.312 2375583.352 2485304.798 2722935.597 2050866.327 2516418.394 4045993.607 3412113.317 3845896.888 4358698.64 4035180.161 3788239.452 3567993.161 3719193.753 4823842.134 0 3548627.487 4748995.844 3718792.852 3774671.172 1795765.34 2915422.238 2653111.115 4775448.251 4385484.492 3281023.134 3336518.616 4148643.665 3628341.65 4476232.533 4228516.238 4032120.017 4211031.345 3808676.911 3348702.765 4307855.236 3242391.852 3667718.147 3366424.554 3255522.786 5350924.772 1900681.733 6677564.352 3194042.407 - - - - - 812.3923 56.6 4 812.5264_55.5 1100024.664 0 0 1703931.731 3179485.895 3865604.541 2012582.269 1677117.902 2263446.779 6885572.009 5409774.458 0 2280023.26 3219168.741 4169056.113 0 2935733.924 2452043.719 0 2487670.111 5906860.347 0 2931523.258 8143169.224 4484339.791 3805207.297 9965756.694 7600280.943 4137039.63 0 4305235.289 2258901.875 2220486.587 2790428.398 2563079.921 0 4249741.996 3594107.097 3084420.722 2958232.156 3369628.31 3796374.62 0 2117932.396 4206857.569 5393178.533 2864113.042 1290052.09 1081204.395 0 4056465.204 2492958.655 4595621.542 6666649.812 3327891.831 2704556.059 4873408.451 3045485.234 5732404.056 4737058.267 4766225.795 3966713.819 4955822.05 13521208.29 3149920.493 3165024.826 3286999.278 2856183.447 2455480.569 1480247.522 1696688.275 3492501.231 2570685.662 3734053.366 2363692.321 4702567.842 3534398.787 3021013.577 4397211.252 2130879.506 2892304.926 3063675.383 1847625.152 4738882.215 4136832.662 3421384.384 2333358.151 2282475.153 3371910.733 2461720.08 4160710.499 3330205.583 4046053.323 4853014.426 906281.3839 0 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1507591.901 959282.7389 2256361.143 3334993.691 2578520.792 2234240.445 3234503.459 1408415.32 2379352.013 1809044.661 819037.554 1421060.133 478072.0976 451510.2085 1557416.792 998629.3323 2815180.886 878133.1838 1175903.391 1509300.667 3503094.825 961975.7078 743871.715 2208807.617 941726.0164 598495.2655 932929.4446 2274570.69 903499.9299 908292.0901 745338.2242 719562.7042 634615.5386 919568.6215 0 305706.6365 0 0 194635.8425 0 464715.5913 424412.5711 1080941.56 1979937.067 1618660.339 1999771.328 1574062.735 1952886.269 600638.2259 505013.8468 645581.6682 1096927.927 1157284.384 698835.1466 1726238.56 1084171.234 1334540.803 1253527.38 1032031.107 1284941.255 423421.9103 449264.8561 897670.5003 1040232.746 2245601.725 1706994.725 1288042.48 1964421.214 3419234.219 4033429.631 1104004.303 2906648.048 2381672.462 1064390.973 1016060.225 1158734.442 937589.5651 1083949.476 2056877.067 1330876.747 841100.3927 634838.8549 363140.1003 0 9903.01204 161768.0548 0 605015.4593 563573.6096 691051.9455 1099807.489 845009.1176 1250822.867 1249242.998 903627.0528 2246092.301 3697657.969 0 1407451.869 3879926.993 1080907.808 719491.3798 585676.5274 1875652.279 3130987.958 1091321.13 1071423.213 1108581.748 613564.8237 1907531.728 2169531.665 2174208.489 1208313.047 1192347.537 1055218.233 2548704.689 1473135.94 971108.4876 1599130.15 926444.7906 908793.13 803344.6154 986778.4732 1115432.63 2106047.213 862851.8154 917735.5557 712900.1469 550422.535 691314.7338 344930.3796 - - - - - 812.817 60.3 4 812.8287_64.2 6516197.145 12836904.1 7034241.904 7651470.585 1839764.639 1746910.764 2322085.007 1174076.092 262674.6396 2383681.595 566735.5676 217909.9516 302072.4946 1077142.804 0 1866225.359 0 2685887.741 905865.5589 1576794.383 2553966.166 2106576.825 3196895.119 1602233.935 3800865.64 1705968.088 1653680.954 310895.639 1946598.394 439520.7937 768653.6372 0 2367042.642 3328484.743 2151882.179 322957.9428 0 2168919.613 1912537.081 2223913.262 0 1616060.84 1796375.2 4101097.64 1111057.643 1471328.685 7253643.053 6276136.414 8075004.2 11677205.28 6078012.412 6783485.144 2793508.605 2561062.818 789631.1258 1893840.557 4592792.056 5022367.347 3682047.867 0 1144463.759 1694820.245 3237915.33 0 0 0 3080792.935 1544021.745 0 3712638.044 2651938.212 583672.5508 1990871.13 819843.1044 0 679429.0586 3381450.562 3367088.721 1704732.362 718088.8022 0 886724.0311 394599.4521 2029727.01 735974.8858 1296923.844 1039290.867 1284007.894 1679996.853 1194211.708 537846.602 365591.1635 1505610.417 3086063.945 6556941.003 5894996.332 9958291.392 9802854.397 7882017.179 7503675.665 2153508.7 1610505.419 710009.9161 1223812.879 1055948.95 878174.5441 1696204.788 2073316.786 2220940.371 3815851.391 2354999.01 2721206.464 3354694.351 785285.3162 2022957.182 982612.8931 0 1358614.649 1238331.813 3951457.864 839607.6401 1087982.576 1519963.888 1141771.464 2414035.51 1992525.024 2767494.339 3422084.199 0 0 2866343.523 0 2708270.411 461801.4974 670480.1174 705213.6434 728978.9219 3111216.179 858320.8679 2662918.904 1014052.479 1327761.358 7271704.984 6908385.634 9378585.149 9475216.627 7200878.541 7580623.477 2178878.051 961886.0711 1578999.791 1054367.184 1229581.353 1063664.739 1499414.487 2989474.876 2617793.87 4282763.625 2171103.487 0 915192.8917 2653385.618 806805.9465 692521.7583 2049088.836 1768925.01 812361.581 798976.7661 2111198.502 881597.0265 0 2389553.872 1017292.814 1122122.891 796663.6993 2115489.303 1508331.252 830209.6972 817364.6034 1354047.988 708096.3284 1685361.17 1614991.835 2500422.992 928027.6388 1204400.695 2164907.04 8073652.879 8593105.214 11119285.5 6474168.168 - - - - - 812.8287 64.2 4 812.835_11 0 599343.8217 0 75443.57414 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144967.0768 0 114518.466 173139.8082 147202.4361 0 0 0 0 163650.2237 0 0 198965.7499 212490.4618 0 73377.04858 447982.8303 0 0 0 0 99635.20479 117857.2479 0 52717.42076 0 41413.63998 0 79954.40423 105404.4924 130290.28 0 106123.8956 342069.9206 801839.3185 0 0 0 217475.8434 0 0 0 0 0 84350.65617 0 0 0 0 0 127866.5707 0 0 0 0 0 0 0 0 0 0 318632.0632 0 157107.0975 0 0 0 197977.597 128485.1572 0 0 0 0 0 0 0 0 71872.14086 85671.22237 109362.8377 151058.2892 0 152988.442 0 0 0 106066.176 79680.86697 0 130340.0049 139436.956 123872.2999 116587.1655 0 0 0 0 128729.5416 170665.6705 0 172020.892 0 0 319420.3372 0 0 0 0 0 0 111280.9748 0 119492.7719 0 0 148118.8205 0 125766.4057 98169.69912 0 0 0 50708.62191 44912.62447 35187.49737 63932.25275 64082.68728 60856.97653 89974.87783 40686.04041 97749.47813 90770.49244 0 0 100016.809 92548.95858 0 70341.37046 0 59589.57042 52792.32026 234242.9128 89053.30039 81219.98699 51067.72979 82805.52513 0 0 88910.35914 82532.06817 91953.10128 1110179.885 0 0 76375.44523 71842.11133 61269.58068 88371.1282 871967.2929 71863.54777 76295.95965 75029.50206 73138.54201 74187.97931 38840.41939 60292.23054 47607.73577 58265.4431 C17160;C17161 Fistularin 1;Fistularin 2 M+ACN+H;M+ACN+H Multiple NA;NA 812.835 11 4;4 812.8529_67.1 0 0 0 0 0 306828.3743 722373.0786 0 2598811.489 0 376857.5336 1016541.054 274202.5411 0 0 0 0 0 0 0 0 447579.0935 0 507078.3094 0 835420.2192 421678.1887 1505479.39 0 0 1248185.167 0 0 0 0 2730506.213 1587884.618 0 286976.7643 0 0 0 0 0 487535.4694 323936.2409 0 0 0 0 249209.5839 0 231187.8158 398988.2144 708496.2967 568920.1892 0 0 0 0 2977538.48 563916.2739 0 0 0 0 0 0 0 0 397980.3321 0 386913.5258 285570.0778 1310437.622 905007.0001 0 0 0 3115621.05 0 0 386988.6419 0 1162282.683 0 0 0 577525.3746 1225530.258 382576.6916 844998.9189 487379.2449 814950.3285 0 525554.8951 0 0 0 0 433354.1007 367207.5197 2085369.334 0 1990578.403 376584.9155 0 730803.7807 0 0 626978.5079 508942.3155 461426.1134 986210.8406 0 362336.6528 0 408357.7732 0 0 451786.9283 375042.2357 633190.6336 938804.3462 0 0 0 1989898.68 0 0 1969374.827 0 2472075.608 1006561.328 701888.7408 380179.729 540852.1627 335802.0957 645287.5032 0 360359.5925 465808.6166 140273.9601 0 0 0 0 0 350928.6601 266389.7339 1154622.268 0 598346.4462 1072265.456 520808.8806 0 0 0 1932319.818 0 582575.2828 0 1936511.315 3038125.944 0 380687.4333 557319.6779 906321.9401 343206.3644 1338232.787 0 0 1009008.492 198668.0092 744722.9236 0 317162.6631 414145.7474 762399.5803 299823.0724 721681.5443 1522259.496 489578.8541 362633.8335 292747.8343 381638.1861 612161.9551 0 0 0 0 - - - - - 812.8529 67.1 4 813.0731_60.6 479362.672 0 0 0 2799577.313 4364049.123 1293579.719 0 995301.4054 0 0 0 1104680.407 1146768.014 1108086.82 0 3401271.273 1542234.253 2285139.37 0 0 0 1823168.786 2054923.097 6831124.984 7661373.025 1178892.524 0 1204283.875 1247636.379 1722802.36 0 3735102.384 2046650.718 0 0 3309104.063 2103534.574 0 1535966.82 1305036.363 2565746.52 0 1749108.315 3832976.854 5377952.283 0 0 0 0 0 0 1851010.628 2173614.777 5128781.295 1121018.039 0 0 1359045.713 0 1462537.614 1252142.146 1478790.577 1118341.689 7603844.083 5007456.738 0 1281682.776 0 1506147.878 2001628.524 3530502.938 1807872.633 1815663.596 909498.4534 0 6441462.264 0 0 0 0 1656958.613 1586380.784 1474964.056 1793679.901 0 0 0 3285196.823 0 5595190.772 1934800.298 4994442.261 5659266.51 0 0 0 0 0 0 2033395.263 2894168.69 0 941311.1114 2056120.541 1333555.248 0 1814542.755 0 0 4262449.112 0 1774251.634 4699525.671 5250021.387 0 3593948.825 1243320.324 949979.2474 0 2238433.153 1524581.046 0 2839082.909 1318943.044 1203801.072 1374264.778 1586596.381 0 0 1657631.622 1692126.967 1981799.037 940790.7754 2498485.493 7593159.454 0 2544225.5 0 6274786.045 6031241.418 6060955.754 0 0 0 0 0 0 2089316.663 1917327.923 3892452.471 2606517.541 852089.9345 2799264.089 1771544.541 4277539.592 2250972.335 1344457.618 1042996.138 1035431.954 7472648.777 3446714.37 2609662.024 2254138.281 0 2631406.393 3752529.89 2205544.669 2026491.028 5921925.573 2216983.617 1497711.148 1320876.906 1243652.639 1214409.384 2976371.708 1716291.275 3177581.695 2704807.553 1789552.926 1432678.118 6356491.01 1876955.293 0 1787839.903 3281720.685 3859162.567 0 0 0 0 C18919;C19209 Furconazole-cis;CI Acid red 114 2M+Na;M+H-H2O Multiple NA;NA 813.0731 60.6 4;4 813.1063_77.6 0 0 0 0 1182889.702 0 0 942547.0812 6281007.083 1672109.61 2129669.015 0 0 0 0 1590362.204 0 732837.006 0 0 1751789.433 5959945.618 4113863.163 0 0 8331719.369 0 0 1273712.308 1442666.362 0 0 0 822834.228 0 0 0 1178285.416 0 0 1256194.575 1826661.791 1757013.914 1748936.9 0 0 0 1925326.45 0 0 0 0 0 0 0 0 6939697.332 0 588071.6184 5271079.587 2733962.712 2916716.055 1539425.221 1449394.3 0 0 423516.9314 0 0 0 1162208.754 0 0 0 0 3987132.808 0 0 0 1261655.435 0 1129519.604 4217145.822 1094112.415 972080.7338 6502199.553 0 0 3807967.179 0 0 1145175.993 0 0 0 1558792.017 0 0 0 0 0 0 1237287.865 0 0 0 0 0 6781761.569 0 0 1063757.916 1664756.489 1254649.613 0 0 0 1341603.686 0 0 0 0 0 1229317.617 0 0 0 964830.0534 1914484.47 0 1687716.447 0 0 0 1639490.14 6214340.956 0 6587532.463 0 878852.1107 6068844.185 0 0 0 0 0 0 653069.2023 0 0 0 0 2112624.454 0 5793761.049 0 5205810.188 0 0 0 6483876.613 0 2158330.198 0 0 0 0 0 0 4102255.204 0 0 0 0 0 4045399.414 0 0 2211849.048 0 0 0 942610.875 3083240.228 957197.3608 0 0 724568.568 0 0 448694.1235 C16411;C16412;C16413 4466-Tetranitro-22-azoxytoluene;2466-Tetranitro-24-azoxytoluene;2266-Tetranitro-44-azoxytoluene 2M+H;2M+H;2M+H Multiple NA;NA;NA 813.1063 77.6 4;4;4 813.4174_55.4 5303004.523 0 0 0 1015952.383 1558169.669 1758986.61 2719340.199 1864052.417 1864245.419 2345135.997 1798978.215 2478740.27 2342454.341 2117965.396 2444992.452 1684459.394 0 2686921.496 3539374.171 1405925.359 2597102.323 0 2664841.715 2216908.106 2025069.737 3771627.322 1109405.15 1125842.895 8389178.344 0 1687726.675 1574817.39 2023506.032 1784816.771 0 0 1930943.586 0 2815411.985 0 2832131.679 2633372.744 1846184.048 1614344.569 927752.7618 0 0 0 0 0 0 0 0 2947781.838 0 1280564.941 1859509.865 0 0 0 0 2083343.569 1995617.889 1678174.743 0 0 2115576.475 4686217.984 1359706.99 2489194.9 3531316.573 0 0 1017117.615 1636822.342 0 0 536333.6813 2160937.021 0 4897836.13 0 2288074.454 0 2681190.008 0 623715.1859 1979898.198 1169751.295 0 2921599.504 1961293.171 1117669.733 0 0 0 150840.6182 0 0 1481991.163 953565.6772 0 0 1353064.445 4069747.098 0 0 2051319.61 0 0 288442.6351 0 2108145.565 0 0 0 0 0 0 4942592.502 0 1581917.384 2688694.906 0 3419717.476 0 0 0 0 2086019.923 3181456.98 0 1777798.569 2228860.606 0 2311208.921 0 2263276.741 764487.8171 1249775.772 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2162071.078 818042.6459 0 0 0 2470832.046 2594917.828 1833891.71 2086860.541 0 1601163.692 0 2294262.425 0 2135234.544 0 0 0 4880961.319 1541715.228 0 1811353.012 0 1195383.085 0 1489601.404 0 2016350.001 1889202.506 1606298.274 0 1755537.914 0 0 0 2165497.38 - - - - - 813.4174 55.4 4 813.5703_25.7 0 0 0 0 0 0 0 2368178.896 0 1117872.526 0 2666714.293 2499412.14 1815222.543 0 2053170.512 1629204.725 1503699.96 2140998.186 0 2217501.252 0 0 1340866.187 0 0 998765.3833 2464785.572 1720040.307 0 2616919.301 0 0 0 1987651.478 0 2655097.152 0 0 1295374.772 0 1669341.152 0 0 0 0 0 0 0 1064420.026 0 0 0 0 1604914.465 738786.294 0 0 1722322.131 0 0 0 0 0 2906797.506 4927805.487 2018769.3 0 5899035.847 2492510.118 2226461.416 3323004.237 0 0 0 0 4479519.875 0 2221995.474 1019401.22 1428289.422 529324.9519 1194562.845 2429281.464 1762356.505 2686208.792 2373445.23 0 1697289.95 2044981.384 466002.0932 5827069.473 0 0 0 0 0 0 0 0 0 0 2813194.709 2911810.282 0 245209.1304 2809018.28 4118756.306 8221522.037 7277379.396 3534478.444 4990004.007 2834588.949 707603.4733 1898506.906 0 1139797.629 2627483.57 0 0 0 0 1441143.194 4871227.141 0 0 680839.2648 2316212.223 2027727.401 0 2283684.389 1404360.753 3905523.68 2308464.548 792787.4159 0 0 1322483.061 1086564.029 3459773.278 0 0 4400283.324 0 0 0 0 0 0 0 1897747.721 122365.4317 0 1092425.623 2023562.004 3064968.213 0 0 0 1848324.405 1837109.387 0 260366.2995 0 0 2108288.454 2162213.628 0 0 1371698.621 1884006.949 4036049.234 0 1676975.851 0 3496563.486 2727881.791 4808221.294 2655315.308 1293949.527 687945.5953 3538255.99 1953309.122 0 0 0 0 0 3329674.678 0 0 - - - - - 813.5703 25.7 4 813.6172_37.1 39996953.71 54121038.59 53737755.75 52281823.73 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2640969.551 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43244256.31 56833479.37 53607847.62 52345899.57 64863187.14 64381953.43 5687070.278 0 0 0 5304200.686 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5284599.776 5341676.184 0 0 0 5135203.694 0 0 0 0 0 0 0 0 5256675.171 0 0 0 0 0 0 0 59249652.04 60569349.66 53675242.61 58257351.83 53296940.6 59691519.41 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50278072 52172364.61 52142044.26 56779731.32 43306333.4 52606976.07 2311934.376 2379244.163 0 0 7796402.642 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2132259.88 0 7777794.672 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 49457566.62 57553165.05 58156549.38 68217159.44 - - - - - 813.6172 37.1 4 813.6826_37.2 0 10669384.29 0 12462638.03 14735617.39 4344120.699 1402271.802 0 9139568.745 0 5770760.523 15049175.61 2808073.197 10691586.49 10687163.16 9127748.796 2401909.543 4924844.707 5545932.675 7226280.762 1527694.161 5096666.958 5723529.155 12842096.04 4026617.736 12619930.82 2982263.147 9165968.639 1998224.349 0 8164250.275 13197326.61 3186640.486 10849852.82 0 0 1781351.423 9353298.777 6416748.225 5435227.682 2692616.708 7832146.888 1340540.854 3731794.274 3951361.9 8025280.49 17465682.94 7681894.215 0 11121277.18 17368845.7 12042209.65 8836299.033 8277982.781 1550233.758 1661622.783 6626984.925 1857999.351 0 5024850.352 5194749.349 9320427.669 19127573.05 2619463.26 0 3424579.558 2484389.258 9286423.89 12254004.28 11762807.5 2905160.176 3522204.289 6941068.536 7782223.013 10298811.6 3975570.584 20150473.62 3687459.594 1914471.847 3557185.303 6668143.308 11467585.33 0 11902528.65 2728076.216 3075067.242 2202321.523 3483411.175 3071826.957 0 2531494.44 3153946.971 8180703.521 7923462.472 15817220.5 11990458.66 9531225.657 10935868.74 12240612.51 11165309.43 6897183.447 6408297.566 3582747.868 6211090.71 4564574.2 1095979.33 4368815.846 8524119.032 0 15236839.32 9599351.446 3012111.676 0 0 3431645.84 21160947.11 2379218.062 0 1991483.557 2076250.55 6585252.894 7788955.681 2262153.444 4817891.627 9078164.157 8126714.774 1666823.924 9596525.971 7369661.559 3778625.898 13013665.63 5222119.187 11192763.41 0 21188841.8 2214265.499 6493065.935 3955558.529 4294615.496 4246856.169 6856483.336 7264930.882 12084244.19 12336665.41 9764894.827 9656274.202 14667608.18 14915594.93 6959458.105 7151071.807 1018169.881 0 20125281.91 1510335.31 5035363.12 5220796.673 0 0 17089163.93 2719735.772 0 0 0 0 0 2266878.789 0 6494600.954 6651721.871 1489485.895 3719899.211 4473234.474 8449583.761 1019748.25 21232765.59 0 0 2942519.241 2287801.005 1844664.731 4851509.659 0 2592977.775 1533936.316 4043752.769 6518521.596 6072348.987 15415137.21 13179169.23 10819820.56 0 - - - - - 813.6826 37.2 4 813.7179_51.5 2341544.268 12912204.78 2018002.392 15737112.98 0 1487991.09 0 1451811.263 3037105.079 1117103.197 14063939.19 11303562.92 7138675.919 1974406.72 0 8941060.592 4609381.603 2360970.039 2487844.766 1319471.675 2804797.36 1120953.538 757483.5094 1249130.79 3257871.425 2410384.095 7929399.564 5233401.131 1925984.766 5508024.89 1311353.727 0 1042597.955 2684403.166 3259574.159 2966086.108 6715127.195 0 2954448.781 6578057.617 0 1680827.315 4347578.734 1695787.171 0 0 0 5700267.762 0 0 3024283.143 5700308.115 2247666.492 1882918.026 2295103.705 2505125.683 3146226.977 3568745.594 2964771.233 0 8758695.779 3780252.26 4872451.893 1337008.382 1912664.135 0 0 0 0 11991245.49 2740367.95 6782586.713 1503437.584 0 4163665.617 2450276.894 0 0 1901250.589 13731517.22 2712383.291 0 1171527.341 2965193.118 6908606.158 710685.1915 582396.0932 5394428.482 4607416.581 3810810.309 1061975.157 2321034.239 2177380.876 2722387.677 1647679.535 13649161.5 0 1931466.658 0 0 539590.9946 1240269.741 5503445.864 0 2173806.795 912429.884 2932623.095 0 2749824.331 3004067.821 11413350.32 1470511.667 2877294.78 2441664.348 10947905.19 4869238.959 1916402.762 6967213.387 2785506.982 3357578.741 1107373.273 515975.3456 6053039.113 1276942.688 3918655.617 9518854.631 2243076.671 2443094.775 0 3975538.597 0 3454206.183 16898084.27 6886974.836 2662196.175 2005905.878 506996.0653 1980021.751 7951692.646 2352802.623 1854703.545 1465685.626 2180456.98 0 0 3761951.531 16313225.71 0 0 0 669224.9387 0 2108818.06 0 3310516.56 11380546.52 6089074.4 2587236.721 0 1307855.826 7161401.072 4782527.057 3553889.171 1265390.721 6710936.656 9771458.694 312321.297 0 693091.4597 4518869.901 10379269.95 1420604.399 0 3703391.072 0 1574111.546 3324275.224 0 0 3599745.978 2941469.012 1265778.191 2115021.543 7439089.248 4971421.989 0 0 0 0 0 0 C13874 Gentiobiosyl-caldarchaeol;Glcbeta1-6Glcbeta-caldarchaeol M+2H Unique NA 813.7179 51.5 4 813.8895_66.6 931762.9033 902823.8827 1102534.655 3052833.986 1325470.118 588143.1556 0 0 0 0 0 0 0 8927348.295 2654856.987 8414094.125 4950029.595 0 0 0 942404.6129 0 1090619.41 0 241873.8399 0 0 0 2155867.403 0 0 0 0 0 0 0 1007511.551 5380729.224 0 0 0 0 1179984.776 0 348655.0181 1991275.875 1792766.699 1809314.714 1984522.464 3071852.467 2031181.19 2100829.165 375559.5258 498608.5717 0 6436830.945 0 0 0 0 0 0 3672020.972 0 0 0 0 0 0 0 0 4233002.764 0 465367.8062 0 1127264.072 0 0 0 3077918.42 0 1872668.564 1480889.758 0 0 0 0 0 0 2247344.994 0 0 686380.9252 752388.6717 1995164.697 1955990.625 2904421.987 2775814.284 2105210.323 2069968.528 292466.7444 252663.514 3004502.221 0 0 13079579.85 0 0 0 0 948931.5259 707571.2343 0 1802499.293 0 0 2415857.469 0 0 0 1084744.133 358230.8358 0 0 0 0 0 0 1067318.962 6271232.197 0 2787701.798 0 0 0 1458154.921 1227825.517 0 1651722.267 0 1796532.84 1008917.97 1929087.946 1922097.468 2591589.68 3068183.423 2262190.517 2171089.085 1801705.682 0 0 5072351.514 0 0 0 0 0 0 0 3678026.569 0 0 0 0 0 10622694.49 0 0 0 973063.6674 781911.707 0 7518742.359 4972556.293 0 0 0 0 0 606461.2657 0 0 0 0 0 0 943421.5713 2487933.23 2407086.214 5073696.382 1695426.918 - - - - - 813.8895 66.6 4 814.0267_60.4 0 0 0 0 0 0 616398.3639 0 0 0 1443946.625 0 0 0 0 966659.6974 0 0 1078553.099 269011.2151 1269585.437 878017.1518 0 1452522.467 0 0 0 0 1412533.399 0 1315847.808 943936.7808 0 0 0 0 0 714122.0287 854426.3606 2004459.108 633227.9186 0 1213258.911 1057273.172 0 0 0 0 0 0 0 0 0 0 0 0 799351.6549 878759.4167 0 0 0 768765.4331 0 858316.7076 975623.1866 0 0 0 0 696848.4986 0 0 0 0 1696170.858 0 0 0 3953087.994 465169.9903 957952.6453 992658.3316 0 839499.8495 0 0 982215.2215 0 891114.0654 952212.6797 0 748768.3752 0 0 999973.3237 0 0 0 0 0 0 0 309881.0271 0 0 0 0 0 0 0 0 0 1226123.852 0 0 0 0 0 0 0 0 0 0 0 744402.9233 717952.0187 0 0 2494849.645 405862.6563 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1036993.101 940914.2777 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1342572.23 0 0 0 0 0 0 0 - - - - - 814.0267 60.4 4 814.0666_60.4 0 0 0 0 1013836.043 835577.6146 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 440515.8119 0 922369.8955 1013247.897 0 0 0 0 0 0 647369.6799 766796.9013 0 0 0 0 0 0 0 996358.3004 0 0 1131687.386 1276849.048 0 0 0 0 0 0 669602.8258 549125.0628 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2538318.511 756337.4497 546557.8429 654188.1665 0 0 938286.0075 0 0 1580455.458 0 0 0 0 0 0 0 1409524.479 0 0 0 1612165.82 938707.3181 1044156.646 0 0 0 0 0 0 560632.4446 583487.4593 645393.7907 0 0 801002.6574 0 144686.8519 0 0 1819288.986 0 0 0 0 0 0 0 0 0 507116.2768 926829.8463 3091336.859 730162.6992 3069945.345 0 3726707.161 0 0 0 0 1137190.821 0 393640.4138 2156552.905 0 1351297.258 1945714.466 0 1395250.914 813755.9948 974926.6793 0 0 0 0 0 0 744169.4341 665543.1578 0 0 0 0 709622.6788 1016170.741 0 0 0 0 1189151.49 0 0 0 0 2366760.645 0 495396.3725 1130806.756 1267918.409 0 0 0 0 0 944363.5484 1082646.531 0 0 0 0 0 1138558.114 0 1122515.263 1181822.625 1111119.833 0 0 0 0 - - - - - 814.0666 60.4 4 814.1544_60.8 0 0 0 0 0 43148.74313 0 0 0 0 0 0 0 0 0 0 0 173745.4775 0 0 0 0 185490.3817 0 190189.8964 342085.4807 0 0 1757767.184 0 0 0 0 0 0 0 0 0 0 1588789.397 0 1497857.048 0 0 648038.0999 0 0 0 0 0 0 0 172804.0087 1504569.065 0 0 0 0 0 0 0 8680225.144 0 0 1076974.246 0 0 1993415.84 0 0 0 0 368953.4421 177440.5333 2160715.787 0 0 0 0 0 0 0 2626241.928 0 868280.0692 0 0 1206515.12 0 826457.0578 1078300.096 633074.6847 420896.8808 680794.226 0 0 0 0 0 0 0 501719.2877 968112.1448 1372786.306 0 0 0 0 0 0 0 0 0 0 0 6522242.682 0 0 0 1625193.933 0 293508.6172 0 0 0 507213.7475 0 666086.3485 0 0 632831.7258 0 6786973.949 374537.6166 498563.3353 0 0 0 0 506486.1044 615805.1409 0 0 0 0 0 0 0 0 0 0 0 0 0 2402197.853 721703.2558 0 4301414.23 0 0 1264446.048 0 0 0 0 0 0 0 0 0 1691460.345 0 0 0 0 0 637618.5305 3346825.628 0 683659.351 5338594.874 1175043.987 3552121.625 0 458622.0143 1088510.183 548459.9833 0 0 0 0 C01212 UDP-N-acetylmuramoyl-L-alanine;UDP-N-acetyl-alpha-D-muramoyl-L-alanine M+ACN+Na Unique NA 814.1544 60.8 4 814.3891_56.9 2438246.968 7046454.131 5130434.875 5821293.698 3850283.696 3548759.322 1924492.503 2709974.596 3558085.919 3901212.603 3778313.166 4692777.007 3469865.714 2945659.115 3950276.578 4814457.661 3003857.776 2974546.609 4304211.746 3029672.002 3451429.579 4475361.475 2698886.76 3283489.313 2958228.837 3134904.493 2693299.701 3339057.337 3908757.842 3732924.114 2884774.099 4100607.935 2675653.261 4178594.614 4376914.32 3494286.656 2975238.608 3194049.937 3402705.703 4762905.433 4120564.26 3342524.486 4119399.645 4496665.814 2696456.157 4429013.26 3053460.338 3814193.77 6076623.849 4610199.493 2352413.338 3200160.695 2073442.914 2505831.038 2385674.917 2973512.883 3235313.389 3447963.693 4100163.34 3201619.161 4349373.069 2886862.482 4540342.347 4309892.993 0 4224969.824 3644102.797 4161894.398 4618949.221 0 4294201.206 3481471.184 2944509.058 2998983.757 7200473.521 5166767.805 5220687.252 2812238.571 2922880.475 3113722.899 4484049.882 3111279.013 0 4531699.276 4266945.342 3736201.536 4261763.114 2950577.846 5041065.017 0 3969626.286 5275214.57 2553870.029 3368748.416 2618144.897 3407244.312 5501388.629 4072360.805 3353896.73 3691931.389 2249818.387 1753849.467 3536190.306 3808374.206 3364927.661 3836199.457 0 4837261.941 3444568.033 0 3429556.714 2659332.371 3791255.925 0 4030181.387 4554101.422 6886239.171 5908900.437 5155867.966 0 3058448.409 2701654.353 3282991.735 4365062.528 4792079.716 3594752.918 4510764.926 3561960.191 3539364.19 4820037.484 5244140.797 3720448.823 3895369.527 2965838.778 0 3032212.544 3005580.35 0 3322367.528 1493637.693 0 2327205.84 3426467.01 4697045.409 2681723.622 4215912.153 3580994.056 3048809.888 0 2785760.237 3339119.095 2396724.649 5555938.736 4051729.056 0 2316673.042 4274558.565 3750965.755 2964759.04 3682796.962 4015559.725 5752279.464 4087587.585 4629602.513 3811194.558 3651820.241 4734926.343 1633281.59 2415095.197 3612861.478 3550427.469 4757333.857 2765635.976 0 4569488.963 3759979.707 4022304.095 2792707.252 4205591.482 2054319.408 0 2875511.949 4155321.67 4576362.257 4649498.864 2902722.532 4684350.401 2704702.504 2983776.112 6050991.748 3144801.003 C12152 Niddamycin M+2Na-H Unique NA 814.3891 56.9 4 814.4664_47.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3355936.774 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 827458.5331 0 0 0 0 0 1012456.727 0 0 0 0 0 0 0 0 0 0 0 0 0 37011.22428 0 0 0 0 0 1307149.608 0 0 0 0 1233264.059 0 0 0 0 0 0 0 0 0 5420275.628 0 0 0 0 966907.5751 0 0 0 0 0 4598948.689 0 569435.525 0 0 1144134.522 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2052421.196 1381345.668 0 0 1674136.668 0 0 0 0 0 0 0 0 C12753;C14057 Troleandomycin;Triacetyloleandomycin;Leucomycin A4 M+H;M+H Multiple InChIKey=LQCLVBQBTUVCEQ-QTFUVMRISA-N;NA 814.4664 47.1 3;3 814.5241_55.8 0 0 0 0 0 2039710.647 919940.4506 0 0 2670801.53 0 0 0 0 0 0 0 0 0 0 2079456.944 0 1021830.43 1474841.497 2543765.757 2665577.046 2145548.345 1110182.18 0 0 0 0 1945554.493 0 0 0 0 4153774.543 1504049.455 0 0 0 0 0 2339431.698 2623322.4 0 0 0 0 0 1160450.166 2247483.7 3165710.892 1918367.853 1220983.133 1626493.424 2229730.657 0 0 3277983.749 0 3471285.62 2550038.717 0 4188620.067 1240056.571 963295.6648 3412244.754 949491.6312 0 2471725.314 4493677.644 815583.6788 1553123.258 1708329.993 0 3214553.32 1661283.768 2507312.308 1901804.078 1142518.314 2093165.937 0 2619983.618 0 950061.2828 1038026.045 331643.5694 0 1852673.527 1413879.958 1583412.695 1277085.449 0 0 0 0 0 1370160.584 0 927997.4336 417242.0416 1170623.38 1642896.722 3330512.353 1484719.075 0 0 0 2457882.656 1073063.131 0 1578390.303 0 2746330.317 2439307.944 0 0 0 737124.7928 681038.1832 3702450.432 3376182.488 0 1807660.001 722819.5257 3243531.748 0 0 2032880.918 1678694.432 2923244.482 0 3954901.761 1779483.07 4490599.105 1210810.072 1694260.512 1511955.623 549426.9086 602334.6709 0 0 0 0 5503485.973 0 1969886.646 1594102.28 0 1173340.487 1418820.361 1843613.364 1886590.433 1855394.046 0 0 0 1677553.599 0 0 2216657.023 1534200.988 0 0 1550516.708 2134025.511 1543759.451 0 2197902.794 0 1832492.204 1550331.694 0 0 0 2417459.713 0 0 0 0 0 0 0 1252779.752 1173570.46 0 0 0 0 - - - - - 814.5241 55.8 4 814.5609_27.4 0 0 1319979.714 0 0 0 0 1162075.725 432184.0135 2939699.626 4016414.428 1707436.973 1001329.085 1701241.787 2985077.346 715376.6002 0 1236404.786 2984222.214 1094336.474 1670198.912 1229709.557 0 2819282.84 0 0 3508078.644 3389034.78 0 9730437.159 3412617.251 0 0 1595809.763 2628517.833 6885107.48 852473.8283 0 0 2295313.083 0 1681586.916 0 1362834.908 0 5286970.396 0 1202665.09 0 0 0 0 0 0 2857366.393 0 0 0 2843147.266 0 2016598.253 692707.9185 0 0 1152460.312 0 0 0 0 556370.0581 3031341.308 2775988.725 0 0 1762688.736 1488114.234 3575661.562 2847774.181 2203433.732 0 2447144.972 0 2911175.453 2433705.018 2164158.117 3662451.102 0 0 1264523.098 2857879.189 0 3133912.613 0 0 0 2851040.48 0 0 0 0 0 0 1076517.905 0 516263.8624 0 2356732.764 3985703.8 4058539.185 0 2053300.823 0 0 2255756.987 2652419.734 0 0 1690229.023 0 2189163.467 0 0 4117995.329 517267.2144 3236565.856 1787754.879 7598294.493 0 3609964.554 3201630.835 0 1898169.125 3701088.098 2105671.792 2818770.4 642630.9808 0 1888363.226 2092012.932 1258010.305 0 0 0 915959.7309 7366268.277 6437369.124 2591200.61 0 0 0 1280596.048 0 0 0 1175623.414 0 6073956.079 7889824.509 2836185.848 0 2789282.447 0 0 649511.9232 2342512.109 1731794.738 1738411.636 0 0 1579099.327 1816416.421 3057850.991 2427786.77 1473807.707 1499523.915 9935274.561 1140176.412 3406339.695 1327498.121 1576360.192 952131.6066 2408435.406 1669458.107 0 0 0 0 2321418.407 2071659.936 0 0 - - - - - 814.5609 27.4 4 814.6219_35.3 7728084.928 3698078.89 2907220.925 2891978.798 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1019316.542 0 0 0 0 391003.1538 0 0 0 0 0 0 0 3381961.037 11804842.35 3296228.437 3138204.783 3702069.195 3544567.307 0 0 0 0 0 0 0 0 728010.4985 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12782380.43 5448941.29 3200900.14 3659544.165 2589293.603 8103312.368 0 0 0 0 0 0 0 0 0 3163218.45 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2488220.368 3330336.76 12564543.23 2758402.804 9867330.339 2523128.406 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2553271.137 2549054.471 3121588.336 8127233.818 - - - - - 814.6219 35.3 4 814.6845_36.9 0 1381016.672 0 1521750.759 561976.5551 3189450.765 2168029.334 0 518167.4592 0 2859487.46 1329036.387 341519.3027 4264326.296 582126.2791 0 556987.3047 287677.6037 432631.531 1941416.268 0 0 488842.1549 1824388.254 513380.0829 801060.5935 405252.8311 441152.2318 404006.8644 0 851042.9986 259997.4386 450758.4768 970971.5393 729790.7022 0 952607.4588 523526.0045 382499.2008 815827.5472 856993.4387 4188446.947 0 990739.8559 1224846.891 584042.7369 1774617.951 1697537.855 1240983.897 0 1931367.065 1885927.083 976101.1901 933713.9373 2249622.416 1017131.289 834283.0152 7261761.278 0 571105.4075 520818.1985 1056462.534 2355769.689 536575.6878 0 349958.3128 627860.214 1061525.927 1715678.861 485282.2795 316898.3614 275689.3143 878883.5978 949073.035 607333.9804 506257.4268 1104549.526 436088.8156 2060230.569 3354968.754 702523.3619 712303.8193 0 439390.4913 443277.9918 869744.1152 159490.4613 604129.4922 433366.4083 3787949.14 1474378.471 376121.0364 812668.0501 858906.9365 1955100.486 1922409.616 0 1519860.063 0 1892574.398 1099282.441 1072143.167 504778.1247 849755.6084 827780.9162 278745.0567 779353.5537 0 0 1246537.383 1639273.13 515584.9739 0 0 556269.9813 531655.7814 472581.9276 0 373705.7883 2260881.712 1098791.203 1024297.761 458611.584 856816.6303 1262452.35 5431913.694 665101.115 4820568.589 2341784.392 549003.0537 970726.5202 851828.2167 1052264.798 0 806221.4233 439217.6769 653244.0338 730495.9348 580793.4622 0 933636.7692 934170.543 1632387.335 0 0 912662.0536 1116088.513 0 508644.5256 523935.4705 0 0 1757565.372 1384963.011 0 349225.736 0 0 1172637.756 233962.8076 0 0 0 0 0 2270446.183 0 542592.2289 451401.5096 0 223066.8382 366749.939 572067.284 0 1810429.764 7161545.602 0 1025095.893 0 61294.36391 317329.0326 322703.603 4344604.526 454046.9777 275364.1865 385482.326 505482.0918 1359687.046 1431316.189 1622173.823 1232699.13 - - - - - 814.6845 36.9 4 814.8093_59.9 347618.826 1364439.833 820837.5914 2320013.673 328135.4541 355454.8452 398408.0349 494160.271 340416.0071 501476.6229 677271.476 402540.3199 376865.641 399097.5402 445159.5037 1298385.38 732751.6684 399423.107 593067.9599 420118.8163 355786.0821 466764.1363 374761.786 430140.313 318566.2434 355248.8771 339068.3795 0 391919.1158 507446.1384 378442.84 430877.1567 0 427901.6952 516304.8777 311572.6892 0 427893.9154 429969.9475 491836.8661 445104.781 417759.0175 428877.6044 523031.9392 387087.172 344776.1493 1127844.956 763144.3625 171008.9351 0 481050.3081 0 239755.1059 227523.9358 464492.6247 411489.3285 421304.6671 478251.2294 504388.0471 269723.8112 437988.3456 428397.518 670652.4461 1868643.083 960336.7765 575043.2253 805635.8614 644082.6846 606120.1612 568623.0303 396793.946 0 241075.2771 239900.6872 403012.578 696504.8248 409744.1066 357504.5277 564715.1364 375576.3446 630300.1087 632254.348 279423.8249 1094911.219 680321.911 306964.1285 793723.3331 396213.2285 565846.7535 598348.2232 562643.0873 595127.0171 286891.2992 254112.9911 1734908.656 0 0 0 0 0 86719.478 153574.2081 527004.3759 406288.7922 804594.8852 526992.9079 0 0 486679.2642 0 0 505882.5175 772207.3858 1269177.719 277452.6807 426477.1511 1340492.374 477579.9382 604898.8264 506180.6869 60932.41598 94256.85527 401668.8874 700379.5349 526004.3618 1255851.842 560733.6375 379081.4119 445089.2263 543922.6198 449324.378 421188.0855 446754.9609 285763.0046 357896.4792 535440.8485 560416.8325 311695.1375 721008.8405 534030.2781 183282.7706 118347.7924 0 0 0 0 2318339.659 361254.8236 221093.2146 219119.9101 381667.5451 313697.9461 332441.3607 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393939.9156 0 1160251.422 631187.9026 0 588587.3858 350487.5593 0 820986.5768 981150.5575 0 699109.8301 0 0 3847282.472 986754.0534 826068.6145 0 0 0 0 1118863.549 0 1167011.698 971753.9917 0 1650641.284 1036088.159 0 1009945.865 786988.6074 1664143.688 0 1255613.507 607126.6379 451017.9685 0 521563.5547 453850.1393 0 907217.0055 - - - - - 819.0037 60.5 4 819.5157_35.4 0 9616275.574 118339717.3 98784425.22 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9961394.48 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 135085154 134612776 18968918.77 12598688.07 134870298.1 119506603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147866751.3 145948315.3 7336175.097 12860477.79 152440133.8 152834131.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13468951.93 0 0 0 143594495.2 146186353.6 10783408.31 16908656.16 168564596.7 177011601.2 10046411.88 0 0 0 0 0 0 0 17935959.18 0 0 0 0 0 26071843.14 23118733.33 31269896.2 0 0 0 0 0 0 0 0 0 12859530.29 0 0 0 0 0 0 0 0 0 0 0 0 166791531.1 167953639.3 24764143.27 11335747.09 C13173 Roxithromycin M+H-H2O Unique InChIKey=RXZBMPWDPOLZGW-XMRMVWPWSA-N 819.5157 35.4 4 819.6054_32.8 385474.897 0 953980.1725 392814.4728 0 0 0 0 0 0 0 0 0 0 0 0 3204176.504 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236970.482 0 118567.3612 645195.0876 1739441.542 1795797.909 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1727575.334 1942650.356 703454.8321 0 1205504.145 1273008.07 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 886803.7101 2386086.406 647280.7042 1009621.713 1000582.507 1107737.662 0 0 0 0 665451.0914 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 630402.4168 0 0 0 0 0 0 0 0 0 0 0 0 1153926.001 1250336.198 1061441.009 1473981.361 C10829 Veratramine 2M+H Unique NA 819.6054 32.8 4 819.7093_51.5 3623066.227 8453601.36 2575910.839 18526404.65 2374209.826 2764909.012 1108374.964 3014202.105 1630857.157 3833690.287 4524642.54 1628845.776 2393358.707 9633361.948 4701554.385 5446959.064 4472112.62 3375898.114 3240984.571 1173079.953 16429319.1 6736276.163 2274972.433 4975915.7 1116947.055 1247235.625 2363082.412 16231424.08 4704188.96 8053856.706 5724422.582 1737244.24 2192373.772 3820635.957 13675519.15 10148118.03 6976282.69 1584546.347 1459850.218 0 6768421.238 7037211.094 2829852.159 1642380.699 1116065.522 4906780.06 0 3033833.985 0 3512391.881 3274698.044 9433236.744 868468.9238 2187167.001 14744032.88 4811545.971 4357158.682 5016715.495 0 3687842.161 3646806.765 5870810.876 9785229.932 2004639.874 5454042.001 3412756.554 21522805.44 2009726.515 0 3694384.103 1796209.362 6143056.749 2898341.461 739921.0981 2933345.467 4185888.25 11380401.34 1091862.507 2605193.495 1762867.334 12261039.23 3697454.868 0 3443176.353 5329572.659 4277822.089 1802112.182 3351498.776 2880268.351 8560730.373 1888342.2 1916275.723 1629547.93 2877008.46 2418716.235 2221344.735 8361732.657 11025826.15 2992907.454 2797521.653 1486422.836 1456540.462 2518508.204 9986246.372 4084197.483 3403350.963 7149724.353 7966364.128 2158278.623 2102346.833 2826663.801 2138200.023 2946312.354 4545619.131 2310638.975 5667740.714 2405970.139 6182180.868 4853950.898 5865582.548 1744800.185 1926733.88 2843627.583 2835436.779 5450424.366 7010579.891 2628154.382 2832047.266 13984300.56 2709690.761 5870417.314 2466477.874 2830157.014 1979498.052 2359819.174 2697116.573 2488792.338 16160580.59 14064376.51 12580427.73 2153303.749 2183689.615 2705695.953 2780509.903 2833480.096 0 3988856.207 2418343.483 1474138.626 1014064.911 5944988.528 3504276.612 2951444.731 10080001.68 2129390.24 2120093.476 6603419.764 0 1807887.215 5651076.247 2362419.198 2597867.801 2624320.746 2143507.201 5000931.364 12116945.63 3811894.886 1072349.311 2124725.544 4648968.802 8686783.32 6535630.859 2801255.341 5595597.294 4701952.443 6684869.886 2453471.533 1797295.069 3261700.802 2007411.343 15945669.73 16300604 11843202.2 5350426.034 2272039.546 1756352.722 1731727.96 3909231.492 3405719.424 3225408.226 3089475.853 - - - - - 819.7093 51.5 4 819.7804_64.4 0 0 0 3396078.289 2548165.801 0 2110248.906 8299193.767 7313544.367 11088886.1 0 2634374.988 2853646.043 6769680.122 7534444.307 12320373.99 8859639.935 2388353.739 8102185.011 2868936.686 15993150 16891891.02 6155837.828 0 5994514.206 8209913.721 0 11332939.32 2275309.571 18759430.66 2443050.646 13654175.03 2113357.765 3003497.289 8273344.405 4586658.096 1943132.215 8672398.789 2187359.518 22832024.85 7921139.495 12442962.29 2558827.475 2337392.688 9634550.54 1944759.794 0 0 0 0 0 0 1571887.405 8572437.486 13028796.73 2610763.147 3547027.739 4053106.151 19359407.58 14322248.73 13301165.07 21044282.09 6049853.187 2803970.174 4113228.44 1396937.849 3995002.424 10064669.88 17421514.88 6599640.848 2191768.653 12752338.48 1295074.539 1097235.828 2330077.35 11336562.58 0 0 3537698.238 5214798.869 10782750.5 3224975.412 12743337.7 4666233.227 11783791.87 11071854.9 4457478.444 0 3087743.433 2839850.162 3469963.334 2735361.841 2535917.988 0 0 0 0 0 0 0 2902284.631 3710858.534 4902015.851 2554568.808 2817629.649 11204989.13 4614008.995 7309289.888 3627481.499 0 7312005.465 4273162.946 3187275.639 5968707.908 4945041.081 5308413.623 4244582.443 4989397.32 8246464.899 4769145.495 1608739.754 2454588.371 3238218.739 6311284.17 5016886.337 3090275.345 1704584.838 3944775.771 6299146.395 4012879.67 12629545.21 2564879.172 6359849.157 4122972.11 19829560.39 24166614.25 5944349.045 14443845.58 22088932.68 13173283.43 0 824777.3776 0 0 0 0 0 0 3004595.378 3027944.451 3287286.17 5173399.647 4005896.452 3299699.921 4829695.855 4858234.857 5078064.847 4449035.556 0 8999448.041 18070017.59 20027267.7 6144551.906 5188179.725 3212047.386 0 5457051.277 3121413.681 2559411.162 4425077.251 26985684.34 0 1745801.087 6080439.91 3857064.466 5074918.628 2418987.095 1761472.571 4374348.962 15978501.19 4744912.042 12639774.57 16548837.06 5091828.681 4317352.546 4237052.88 2919821.384 0 0 0 4190046.845 - - - - - 819.7804 64.4 4 820.5195_39 31562353.14 59065413.26 100533729 89348163.37 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126499285.4 131011609.5 69449466.44 50885574.86 132732323.2 124169615.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5759426.453 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146602381.1 145408088.9 53021589.23 59074947.03 140191250.7 145334342.5 0 0 0 0 0 0 0 11826626.96 0 0 0 0 0 0 0 0 0 0 0 0 5744813.671 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13142895 0 0 0 139786074.2 136261470.4 70517469.05 64192833.98 141273167.9 143055044.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8673568.242 6192098.056 13444761.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136291612.5 139071655.8 69714457.16 55568583.85 - - - - - 820.5195 39 4 820.5589_59 0 0 0 0 2506614.63 0 0 552656.9114 0 0 0 0 0 446031.6331 2059889.948 0 0 0 454558.5205 0 0 0 1086471.321 0 0 0 0 0 0 11001878.49 0 0 729494.263 501934.1004 0 5197596.185 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 649857.3661 451316.857 0 4769989.381 4471723.134 0 0 2689454.362 0 0 0 0 9622845.174 0 0 0 0 2832486.476 0 0 1616024.042 969948.9238 2186690.424 0 0 0 0 0 0 0 0 4048603.102 0 0 0 0 0 0 0 0 0 1480982.586 0 0 0 0 0 0 809197.5555 1136714.347 1695121.945 2833645.229 0 7029711.231 6119697.224 0 0 0 0 0 0 0 0 0 562296.9535 1367586.557 0 852291.8513 1980530.814 2108712.883 1460120.771 343305.2154 197952.8079 0 0 0 0 0 0 0 0 3766337.96 0 603995.0193 490861.7636 0 0 0 1962111.236 2430706.983 2239920.951 0 0 0 1050076.14 0 669708.7339 731511.5033 0 0 0 0 1054427.48 0 7306323.323 12609802.11 0 0 669075.9896 0 0 0 0 0 0 1329174.205 1233432.256 0 0 0 1331960.149 0 0 0 0 0 0 0 0 0 0 0 541231.6873 853955.9725 615691.7151 0 0 0 0 - - - - - 820.5589 59 4 820.5951_26.2 0 0 0 0 0 0 2033012.149 6280342.562 4752857.933 3331695.828 3573656.479 0 8147829.27 4961388.312 4819680.339 0 4280120.139 4311950.932 7512674.339 4285737.384 3629930.498 4243176.268 0 6193480.362 0 0 3843800.451 9871197.11 2338540.987 0 7940399.262 0 0 5710327.276 5600998.822 0 4934763.997 5001263.199 2688277.508 4862754.572 6857633.335 3771314.879 3371170.261 3470098.602 0 0 0 0 0 0 0 0 0 0 5662766.683 3422072.815 0 3655859.069 4706489.095 0 7880747.475 3511956.362 4566137.659 2644949.946 0 5973449.247 4599768.697 5167580.533 5391202.372 2970294.679 9168535.267 4946499.171 0 0 4867097.521 5267606.221 4934052.782 4737470.17 4129187.647 3271904.248 4599004.17 3633522.296 6104354.365 4083927.766 6044066.521 8976401.782 5058744.431 3646027.507 3930243.064 3552190.191 3494760.618 4808859.187 0 0 0 0 0 0 0 0 0 0 4095612.949 5270017.923 2960230.851 0 5590878.43 12411759.65 9417658.549 6032379.697 4686608.236 2125628.992 4067481.543 4337005.549 5097718.365 5040370.617 3257144.846 5242273.473 4459593.026 4235506.679 0 0 4072400.228 4493272.792 4556119.162 3632603.624 3691729.978 3807321.409 5245039.695 4748206.864 3590176.065 5185504.667 6597541.108 7045507.558 3864129.342 4491501.481 3484879.588 3762674.904 8282613.338 5143694.513 0 0 0 0 0 0 618765.7962 0 0 0 3952705.302 3087211.891 2920874.72 2727874.532 4150647.303 2931284.532 0 0 7254736.166 3066538.287 3796028.432 5430591.989 0 3400979.836 9417474.429 4812074.733 6134042.332 0 0 7586275.426 4753861.288 7784966.302 3751099.73 4727454.048 3982748.755 6704015.669 4880953.13 10516441.33 3216597.442 5948745.635 5167586.911 6548064.45 3776027.989 5836248.273 2137530.768 0 0 0 0 0 0 - - - - - 820.5951 26.2 4 820.6172_32.8 2074834.662 1263009.967 2278943.502 3507973.979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1963993.719 0 1611699.632 4812345.215 3288862.095 3243839.363 0 0 0 0 0 0 0 0 0 0 0 0 22511293.21 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2908576.038 3431001.483 2160609.802 0 2525556.306 2860038.683 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4109283.818 3677744.499 2456908.828 1961427.925 4136121.867 5727064.393 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2384571.414 4253811.007 4391626.874 4076281.02 - - - - - 820.6172 32.8 4 820.6709_51.8 0 0 0 0 3218835.161 1723702.024 0 0 0 3317408.357 0 0 0 989760.2137 0 7374672.336 0 0 0 0 0 2773862.38 1769020.996 0 2428635.713 0 0 2493643.913 0 0 0 955392.1491 0 1041033.646 0 0 0 0 1008764.284 0 3576881.194 0 3106755.739 6584137.28 1795177.855 1677061.698 0 0 0 0 0 0 0 0 3032454.043 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1916820.421 0 0 0 0 0 0 0 1547824.244 0 0 0 0 0 1017106.105 0 0 684500.518 1493004.435 0 0 0 0 0 0 0 0 1199943.938 0 0 0 0 2294898.159 980642.156 0 0 0 2741563.848 0 0 1514655.95 0 0 0 0 0 0 0 0 2050776.87 1808295.204 3579094.237 28448.23097 3572246.077 0 2142060.27 0 2025659.228 0 3029997.803 802214.1402 1523742.745 0 2577883.474 0 5958659.237 2226635.736 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4084485.816 1864390.477 0 0 0 0 0 0 0 0 0 0 0 0 1670905.65 0 0 0 0 1762657.728 0 0 0 0 0 0 0 0 3319942.399 2738193.935 1533861.201 0 0 0 0 C20628 23-Bis-(O-phytanyl)-sn-glycero-1-phospho-L-serine M+H Unique NA 820.6709 51.8 3 820.7764_65.7 5827348.035 4797669.002 3147889.631 3728039.814 6406619.625 6595964.354 6518966.703 7879800.228 9798347.38 10198100.16 7978831.65 8817593.355 6753631.952 8636763.03 10359795.02 9711306.191 6745806.339 4219181.827 8860794.185 7177202.635 6951460.37 10070420.6 2729512.843 7824666.829 7811143.406 6597274.129 8314595.273 5116504.947 9192439.842 9761614.287 9353937.082 7911153.682 6359523.954 7870666.868 8565789.762 6287792.35 5819534.881 5817182.793 6965272.986 6438316.75 8918627.689 8353654.955 10780502.17 8376666.999 4692096.24 6129535.354 2724555.983 2647978.213 3306840.345 3241908.865 3183546.468 3554683.334 4619909.368 5681323.745 9155017.918 7090115.478 6641423.079 7298603.878 10049465.04 9878953.647 9415738.527 7591872.378 13370273.88 8482592.665 6058607.475 6272208.172 7170602.524 6522472.552 7747069.353 7313886.756 7800025.831 7847523.103 3927847.647 3726616.801 6353009.866 10298508.17 8397604.13 5697966.35 7629667.052 8005048.035 6898937.039 6763782.891 8048111.966 8076683.626 10225946.39 8617932.049 7366212.489 7297876.709 5745307.747 9321576.64 10187116.79 6796129.959 6430196.738 5048163.454 2505897.632 2207567.222 1854667.585 2079127.881 3026358.431 2878123.402 3925771.447 3724082.078 7296213.798 7922059.637 6674934.43 7041712.222 8749580.674 10475488.26 11631678.15 6727475.678 8970032.967 6114624.357 10648634.56 6350061.682 7755435.222 7771194.999 7600481.916 6914598.769 9727921.808 9447045.848 3860002.514 3862730.654 7296247.541 6205221.56 9850539.988 7791905.582 6645850.126 6627724.612 10670454.96 11339747.24 7075184.496 6637257.75 11578095.25 5933322.312 7336491.744 6461256.091 6261243.76 8936724.685 9358140.531 5934663.942 4588827.298 4671947 4073854.631 3030441.362 3228998.009 2510046.926 3345817.427 3437825.616 4113969.112 4183999.151 7592798.75 7020365.023 5361257.539 5830973.156 6379318.641 8608966.254 10026032.21 11696412.65 5968469.812 7978315.585 8868619.36 12020507.63 8676396.184 10010424.29 11710647.86 8060395.194 7426501.835 4041468.642 3997623.859 10697726.68 6483836.994 6546124.825 4601170.261 6506333.131 7335534.344 8314967.953 6613243.454 9190379.764 8687656.603 8866367.24 7918720.128 7180616.811 10436696.87 6527762.781 7927519.016 5153366.509 5161501.748 4059895.707 3554301.274 2783242.539 4138523.76 - - - - - 820.7764 65.7 4 821.524_46.2 21468770.19 27838137.85 33196208.82 28897806.43 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45870605.38 40155133.31 35845554.8 22689777.74 44120464.93 40986329.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 48838604.82 45678555.14 24425621.22 26881523.87 43413484.59 42925818.15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1986852.322 50954587.42 41589444 30312283.05 37538159.04 49928892.75 48686697.53 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5879222.836 0 6446212.756 0 0 0 0 0 0 0 0 0 0 0 6235223.616 0 0 0 0 0 0 0 0 0 0 45253826.1 43834512.54 33344578.44 31977456.85 - - - - - 821.524 46.2 4 821.5691_26.5 0 0 0 0 0 0 0 1080399.94 0 920495.7148 0 1677504.19 3062148.105 0 0 0 948817.895 0 0 0 0 0 0 1609237.601 0 0 4186875.82 0 0 12148236.56 0 0 0 0 0 6491874.151 1778565.554 0 0 1768431.365 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1823300.392 1845705.699 0 0 0 0 0 0 0 0 1262314.809 3013604.793 0 5297447.093 0 0 0 660225.2296 2951326.29 2090485.968 0 0 0 0 1645681.789 10011630.11 0 2654873.251 2382935.529 0 0 1182964.784 0 0 0 0 0 0 0 0 0 0 0 0 0 3466534.014 3288387.449 2346869.506 1270863.319 2933482.67 0 5703006.219 3029060.594 0 0 2104135.171 0 0 2668534.9 2359771.603 0 2212566.676 0 0 0 0 3490097.062 2241600.201 1986152.569 1580473.016 0 0 2792503.605 1533197.987 1770351.649 0 0 6703429.901 6647348.628 0 0 0 0 1963799.604 2345507.67 0 0 0 0 0 0 0 0 2288761.342 0 0 0 1297688.681 0 10809883.33 10214474.9 0 0 0 0 0 0 0 1306227.166 2226520.4 0 0 1929938.173 0 0 0 0 0 2974161.675 0 0 0 0 2336834.269 2985802.391 1757317.133 0 0 0 0 0 0 0 0 C14486 Norethindrone enanthate;Norethisterone enanthate;17alpha-Ethynyl-17beta-heptanoyloxy-4-estren-3-one 2M+H Unique NA 821.5691 26.5 4 821.6006_26.3 0 0 0 0 0 0 4126664.685 4196709.961 4445370.843 3342886.946 7184511.518 4699737.146 10828287.6 6479829.962 5631433.606 6048036.029 2849691.407 5044626.491 5798803.31 3385214.139 2896216.729 6296945.684 0 4657088.252 0 0 6138816.364 16973813.92 3672052.816 0 10672624.54 5650142.018 0 6209421.89 8380930.054 0 5417827.567 4607769.176 3276689.814 4587302.996 8462884.741 5538298.107 5264864.206 4695799.717 0 0 0 0 0 0 0 0 0 0 5923698.212 4234554.742 0 3240131.052 7400205.121 4058756.76 6158531.758 4025029.685 5643182.751 2964908.14 5634409.585 12352846.14 6521184.901 3961066.948 5589179.821 4476731.507 15293743.61 8066471.276 0 0 3248746.443 5222783.239 6038983.351 4110890.461 3881294.658 3887603.2 12058423.57 3656133.186 8786566.808 4104389.682 7498506.106 3792551.567 8600050.45 3592713.946 3829980.976 4545983.471 3663297.039 9995262.116 0 0 0 0 0 0 0 0 0 0 4003317.737 4919493.56 3537193.71 2604725.89 7723871.177 17455810.12 13560472.25 6464396.652 5256626.915 4709807.873 4251857.279 5917408.068 6164152.323 5693979.9 3396826.886 10353768.03 6447466.84 7640735.223 0 898478.3481 4573235.712 5158559.073 6395239.782 3650554.006 3558306.622 7554062.402 7730393.027 3645537.421 3492522.882 3588297.553 10395340.66 7708166.19 4448221.437 5893032.199 4473276.781 3757218.555 7926625.385 5980960.763 0 0 0 0 0 0 0 0 0 0 4640831.565 4407732.715 2128624.758 2600670.29 4092580.104 2096249.178 0 0 7355720.863 3693340.735 6997373.012 5285597.108 0 6444690.209 7872273.554 4268951.041 5921135.58 0 0 6517635.903 5139567.151 9433380.465 5824216.375 8613388.948 4998971.561 6064624.132 5918868.106 18964540.19 4751266.925 9223200.939 5460373.853 9133633.302 3406138.776 5322532.656 2856089.759 0 0 0 0 0 0 - - - - - 821.6006 26.3 4 821.6242_33.2 3120095.457 2766835.581 3140958.916 3182476.223 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1579848.389 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 713820.3805 5048388.293 1759826.545 3399490.874 3097114.252 3205976.266 1837391.348 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4188758.957 4738384.305 3074359.319 2990442.341 3271679.732 1361936.81 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2310373.103 3362713.302 4560104.726 2299967.639 1761796.77 4356868.581 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3536309.232 3478563.276 2954571.559 3900560.485 - - - - - 821.6242 33.2 4 821.7063_51.5 446463.9766 772273.6257 835978.5168 3614798.721 604367.3171 696053.8808 411621.9786 1123065.224 1772715.838 5242509.393 4286051.445 3661273.468 3286540.333 3367214.293 5198633.027 15165301.69 4298243.491 1320543.895 3439846.539 2030653.813 3370370.909 5447067.015 2613303.714 4598538.425 7095674.041 577452.7669 2211346.487 2626205.76 3567990.024 0 4509086.928 4534443.158 2028235.144 3645168.463 3148207.095 5237280.087 0 2584704.196 3033850.768 10532792.21 3807775.42 902569.9273 4581554.322 8168631.936 2140678.68 487136.6763 631241.7153 653118.5208 2980947.109 20041045.15 2655342.638 2853038.187 904388.3989 922297.9008 3128748.796 2159890.782 3239680.455 2462447.436 5370648.037 1802530.064 4195726.273 3243160.739 6404092.018 4063128.894 1533424.105 2797810.576 1247337.456 2442392.019 2528617.913 1580740.01 5298332.007 1758075.379 770627.6735 786831.9318 3679488.522 3035148.759 3921724.16 989682.0115 2418824.672 1417544.703 4363864.121 2803265.101 2684654.968 14036398.02 6268674.82 1762851.882 0 1690878.765 7528664.116 1590570.034 1483947.979 2253781.277 1391186.799 1371235.427 5622217.754 2687935.4 5724846.673 1758032.607 3206701.461 2844890.957 1180270.643 1003139.525 1671922.898 2521062.705 1454667.055 1550323.608 4042852.302 1744490.387 2272713.883 1391123.768 1842241.053 2182411.808 3186944.934 1631060.205 4164613.678 1652776.857 2145713.973 8408050.454 3450901.694 15540763.49 1574326.628 3620712.145 1301050.33 5547425.074 5676348.727 4330444.281 2995811.66 1785460.447 14012688.75 3527229.859 4136244.375 2180373.894 11605746.24 3167516.425 3458808.298 3735385.78 2631705.322 3560420.352 1734134.589 2336875.346 1383916.828 1405733.158 3331239.014 1692632.128 4792305.13 1575252.829 5891554.923 3480514.287 708528.3581 1536092.412 1404170.471 3183302.449 1311059.636 6444013.294 1301860.963 3533519.428 2451230.721 8675569.406 1993623.779 2406127.734 3540959.951 4234039.967 0 1267601.883 11346407.56 2259639.093 2432598.021 1435585.239 699057.1399 10423454.28 3896809.317 6291424.983 0 1292895.856 3699368.694 5874968.985 2983019.449 1583884.694 0 4011776.076 6708290.987 1250451.516 1393011.619 5577057.636 2048940.787 1901960.168 4235716.592 2187228.845 1472714.217 5128920.425 1095539.734 - - - - - 821.7063 51.5 4 822.0699_26 0 0 0 0 0 0 0 949367.9765 0 0 1466964.361 0 3987855.226 0 0 0 0 3290015.624 4898761.155 0 2641928.126 647157.5501 0 1564450.513 0 0 0 1155715.312 0 10151162.6 589394.8987 1029283.892 0 0 0 4644685.213 3931180.057 1581975.702 62791.6366 0 1883264.323 635799.902 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 812266.7513 0 1719238.856 0 0 0 0 1011132.92 2742846.232 2343058.582 946092.8546 0 2879446.311 0 0 0 2473052.769 2075841.421 2549210.427 0 0 0 563076.7471 0 2233084.043 3290876.022 2416360.413 0 1828124.349 2518790.827 1388005.192 489690.8133 0 0 0 0 0 0 0 0 3810961.437 0 0 0 2196086.354 2103048.908 0 1574636.884 0 2353703.848 4290841.207 0 0 725144.1983 3121255.036 0 1999527.685 1411283.026 0 0 2952784.398 0 0 0 777675.9466 0 2258610.146 1911547.204 757637.3651 1880337.222 0 0 560646.9366 826513.8825 2113544.295 1287941.519 0 2160823.997 617997.5212 2265511.84 2026335.756 0 0 0 0 0 0 0 0 0 0 0 834306.8808 344187.6153 0 677479.0413 664293.6774 709667.8789 4286977.045 8320543.337 948627.3004 1694874.555 433218.2793 0 0 0 2102046.059 0 5700263.34 0 0 0 0 3758418.942 0 0 929019.514 2364022.614 0 4983037.566 0 0 966858.0331 2087052.085 0 0 0 0 0 0 0 0 0 - - - - - 822.0699 26 4 822.541_48.1 20268811.15 28935781.59 15078918.2 19182455.93 0 11629301.62 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21816958.15 18896692.48 36069580.44 24982913.15 18332760.58 23993518.89 0 0 0 0 0 0 0 2394952.541 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22728233.64 26568985.13 28836435.8 27562595.17 28784466.67 16412568.06 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18437013.79 17725943.67 31106737.87 31588303.16 16944019.69 28511415.97 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17173491.87 15067217.44 31546301.86 22491989.32 C11312 Oligomycin B M+NH4 Unique NA 822.541 48.1 4 822.5604_43.8 0 4526697.541 4685654.928 4545863.687 0 0 0 0 0 0 0 0 0 0 0 3349001.065 0 0 0 0 0 0 0 0 0 0 0 0 3812185.396 0 0 0 0 0 0 0 0 1906686.024 0 0 0 0 0 0 0 0 5167721.529 5094837.436 7944794.556 6166146.631 6975266.297 7127523.805 0 0 0 0 2079829.297 0 4045718.281 0 0 0 0 4783462.947 0 0 0 0 0 0 0 0 0 327654.0645 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5529456.281 5914813.537 5971426.108 5020681.002 5795417.253 5492920.321 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5188412.986 0 0 0 6024284.66 4566490.278 4379933.099 4292684.965 3653548.205 3934622.541 3799198.941 0 2334180.061 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1880982.662 1653148.654 0 0 0 0 0 0 0 0 0 2021803.973 0 0 0 0 3865813.384 0 3433447.867 0 5027959.501 4370213.24 4009128.378 0 - - - - - 822.5604 43.8 4 822.5754_27.3 0 0 0 0 0 0 3790613.764 4882992.783 4915464.655 4667790.703 4169165.687 5855943.004 5403400.877 4806497.751 5783806.464 4597390.371 4323929.28 4867534.741 6737668.244 4180158.77 4900560.697 5459102.857 0 8706001.323 0 0 4854034.311 8703127.182 3446578.331 31903453.65 6775336.375 5621874.574 3239826.956 5061606.052 6628006.215 29329081.92 4607521.647 3468378.81 4045967.74 5715708.102 4017551.217 3979696.712 4201515.981 5016985.304 0 0 0 0 0 0 0 0 0 0 6657599.263 1529110.704 0 6652993.369 10303246.71 4614771.024 5148449.338 2898161.91 7426110.466 3437913.671 5353373.973 12594573.94 6625882.186 5997744.498 9484865.837 3394009.899 19975689.29 7772666.154 0 0 6621192.879 9200410.551 10782812.75 7237810.749 5357238.894 9338039.497 8622686.621 10568111.91 13616645.62 7618398.317 6878525.55 4766536.909 4780073.446 4645916.916 6869157.945 3747057.366 4319699.908 10374086.37 0 0 0 0 20565690.53 2223927.098 0 3214527.649 0 0 0 8962455.38 0 3850555.768 11262475.84 11982278.25 25565317.43 8648936.146 3558416.183 3099862.675 2938778.514 7846951.589 17054081.13 7056104.133 5743273.997 13563686.61 7835601.06 7832992.501 0 0 6509999.522 8579490.489 6514566.148 3978115.326 5444363.027 8392572.035 6746322.516 6675106.201 5870971.23 7435188.133 13124840.57 12586889.03 5140244.158 5493852.213 2026233.184 8020239.66 6953541.625 6861283.587 0 0 5017012.767 0 0 4486539.524 0 4080756.425 0 0 4960476.381 3205468.938 3187596.25 3430053.142 6205151.109 1980901.895 27260208.3 36368036.88 6105296.786 4631459.705 5923450.925 4143297.669 0 0 6951782.353 6841661.399 8879070.59 0 0 6242119.529 4715538.736 8240425.898 4825239.715 4821853.599 4386617.704 7311794.641 5865938.036 10271479.57 3738098.86 4934971.968 4199057.169 6431302.626 6085957.121 4753317.135 2909237.358 0 0 0 0 0 0 - - - - - 822.5754 27.3 4 822.6354_34.3 5887719.203 5341404.956 7584323.795 4800167.986 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5893772.932 0 4743914.905 6812748.306 7637337.433 0 0 0 0 0 0 0 0 0 0 1323015.282 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7699975.264 0 0 1148642.695 0 0 0 0 0 0 0 0 6915188.343 6945612.156 5552681.527 4963042.997 5394093.537 6695544.232 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3930971.499 4506943.398 4978020.689 4654628.807 0 5978901.277 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1385896.715 0 0 0 0 0 0 0 0 0 0 0 0 0 7690175.734 7257468.563 8058045.742 C03226 3-Demethylubiquinone-9 M+ACN+H Unique NA 822.6354 34.3 4 822.7741_65.3 912269.0288 0 165529.3113 1062412.254 463346.1732 398938.0483 1737970.227 0 1553612.119 1417839.748 1473433.749 1595749.662 1033503.75 1757109.691 1066466.405 466667.0184 2556721.586 580410.6769 2935182.025 855029.6826 1382067.473 1818393.294 770698.2144 509897.8448 496331.2876 746986.7769 1850308.84 324531.7357 2955061.235 3263548.966 1240180.343 1253943.852 1767757.002 2849201.6 1065151.04 735758.5068 1784041.771 788777.6908 1627625.943 0 3543353.73 0 2072633.016 1772972.915 2161079.26 702940.1886 337494.5599 141726.9368 0 0 0 0 782110.3237 558556.2243 788095.1465 2145317.045 2979705.335 2230210.928 4200610.42 1446500.319 1941845.517 2529437.961 2836430.288 756542.8059 0 618723.8746 499545.1336 710010.3631 0 1568647.411 0 0 0 1390103.31 1645608.614 1119537.011 0 696630.4864 769529.2116 794017.744 1735037.057 0 727117.7385 1185197.49 743787.8779 2038603.263 1281520.489 3065830.655 711912.381 766493.0352 1119899.577 697996.9525 473633.925 821804.6284 0 977429.9319 0 0 0 1072220.817 416213.657 466731.2338 1377686.834 542500.3127 1934141.685 2146380.037 2208299.837 3366903.622 3008281.101 784792.9225 986169.7288 820294.1132 0 1063261.541 1321155.865 0 1502176.404 879922.296 2500864.533 1612761.393 414826.6552 504500.8748 971256.4712 945843.177 2303907.674 1367639.292 840801.8976 2333611.818 950900.9505 670765.8373 756284.2829 2308419.353 2262648.857 0 2177696.496 701461.8444 911521.6103 1027487.583 2597209.588 2319965.806 0 474931.0594 0 1060237.19 0 0 975853.463 619697.3402 612876.2808 638838.7615 933170.1716 1405796.114 1396597.234 4729750.861 1723767.001 1438796.264 1649071.241 2068547.234 912617.217 1267062.551 856211.9588 1381154.83 632780.6629 800307.6035 1639438.862 0 1211243.777 0 741202.7564 2268799.681 2582430.251 921474.8893 1400607.673 1684738.258 871950.1221 1343191.66 0 2785482.552 0 2649442.565 862743.4119 947797.8745 3284154.318 2189927.634 1334475.784 675050.8703 690704.1514 691513.5386 0 0 2470551.481 - - - - - 822.7741 65.3 4 822.8287_61.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 846242.462 0 0 1717495.038 0 0 0 0 0 939279.7751 0 0 0 0 0 0 0 0 1328336.512 1722604.983 0 0 0 902590.9979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1700256.272 0 0 0 2366899.21 0 0 1708027.242 2479943.611 0 3392019.855 0 0 0 0 0 1581046.856 2804389.226 2430654.025 236267.0787 0 0 3621301.839 0 0 0 0 2355725.858 0 481844.4632 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 821763.2197 0 2760976.13 0 0 0 0 1132872.684 0 562509.4154 0 0 2784532.386 3558838.596 0 0 0 0 864396.3201 0 1241490.473 0 0 0 3787370.34 0 0 0 0 0 0 0 0 0 0 0 0 0 677373.9146 0 0 0 0 0 0 0 662731.932 750395.7726 0 1879212.085 1883121.256 0 0 0 0 0 0 0 0 0 0 0 0 0 1457701.563 669617.4619 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 765587.5576 0 0 0 0 0 - - - - - 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2554790.222 0 0 0 1888257.937 1041437.537 3411114.621 3015169.122 3212285.7 980388.177 2010967.435 3656294.539 1524411.879 3177158.985 3024250.495 0 1025664.674 0 1613518.224 0 1041799.313 4484661.465 2926674.909 1144700.033 5154343.45 0 1519135.688 277299.2636 1126132.659 1927874.365 1697869.162 3244428.896 2477704.515 1472498.248 2096831.335 2353994.948 3520266.792 2413623.821 1393644.986 384440.0179 2299775.788 1325175.397 1222007.179 1344976.506 735132.4757 414668.7821 0 0 0 1797950.992 0 0 1004800.589 859573.7893 2050821.254 2001008.936 1187420.493 427415.4872 2724243.62 2749920.321 1871390.595 1118754.363 0 563680.7908 2507189.387 1848896.657 0 0 2797876.809 1572244.419 1962630.467 3774005.004 1317130.485 2664050.104 1014512.509 329745.9333 1087502.126 940923.5803 4279524.894 0 6903134.115 1831345.859 2255892.4 2769407.199 4010243.441 3168362.208 3094029.785 0 4098853.812 2849462.47 731762.5459 5027643.83 0 0 0 0 0 0 3658926.176 3049376.338 1022063.834 1114021.933 640610.7392 1420158.997 1154363.398 2384555.44 0 0 5586682.431 0 3216389.69 1733626.763 2161915.422 5576543.723 1093434.844 2044422.472 2699045.023 1246437.255 0 0 2112993.627 2059558.578 2221052.788 1518025.924 1157239.745 607739.8134 1508283.016 1615185.711 0 977125.5854 649058.2729 1718796.813 3039139.838 1345560.662 5062709.571 3696636.144 1458499.427 788177.1686 2080932.079 2627830.148 1880181.193 0 0 C15336 3beta4-Dimethyl-4-aza-5alpha-cholestane 2M+Na Unique NA 825.7924 65.2 4 826.598_40.2 0 11408145.42 11014671.39 10936361.22 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9879017.662 9478294.144 10955022.35 12331697.73 17723813.5 13716296.67 2428446.433 2889782.55 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2129482.972 3419484.769 2495471.413 0 0 2950727.014 0 0 0 0 0 0 0 0 0 0 0 0 0 3460701.939 0 0 0 13380022.03 13917288.25 12261609.84 12168370.48 13122426.17 13097075.38 1916706.654 1784991.381 0 0 0 0 0 0 0 0 2232984.017 0 0 0 0 0 0 0 0 0 1726839.525 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2610828.193 2690833.35 2155312.165 0 2979048.178 1481811.278 1086787.166 2252816.821 2244637.722 3862319.978 1721748.662 1907049.935 1256340.187 2116914.96 2490635.285 1874161.082 2053701.426 2412609.025 2443398.797 3317737.075 0 1693547.607 2555954.894 2286662.056 2788640.436 1562123.698 1323375.178 0 3664591.973 0 0 3027518.586 0 2009584.869 0 1304998.879 2820865.609 2504606.579 0 3682929.308 0 0 2199994.704 0 2720037.38 0 4220775.567 3647005.552 3264259.652 1268088.382 2925098.231 3137470.97 1697974.362 0 1098995.761 2485658.933 0 0 3626848.523 3126103.716 0 0 3357271.226 2608117.63 0 0 0 2621787.464 2194580.972 1826183.117 3586247.337 2120211.294 3698184.876 1757960.973 3112735.464 0 0 0 0 2269729.268 1643361.239 957412.4819 942011.2649 1320207.846 6428515.681 1395278.463 4490868.417 948764.7704 0 0 0 2196890.464 1652384.13 2137509.621 3346681.127 4241707.649 1866524.086 0 0 1654549.816 0 2912918.075 1904971.521 2481639.187 2785726.873 0 2771882.528 2542864.776 2860570.005 2262866.324 1582157.237 0 2806970.698 1633879.006 1992767.092 965737.3421 1905983.932 1880538.122 1731107.625 1428526.805 1555547.36 1449332.056 0 2307284.251 - - - - - 826.8902 65.1 4 827.0206_60.6 0 0 1885237.84 1312736.804 1662940.66 0 286402.1823 0 0 0 0 0 0 0 1501813.495 0 227768.8424 0 0 0 0 0 236672.151 1118513.514 0 0 0 0 0 0 2523847.484 635498.8727 0 0 1347645.189 0 0 694838.2848 392440.6758 0 5125351.26 0 0 0 517708.5695 311775.658 1813567.355 0 0 0 0 0 729446.0515 788982.2241 414419.6553 575525.4261 0 1982354.67 548050.2387 0 2153902.75 1445587.607 0 5279781.427 876069.2359 0 0 795631.0103 0 771696.0894 0 0 0 548508.2865 159248.2921 0 892087.9079 0 0 0 0 2355002.895 0 0 0 0 628920.2114 238408.7121 861966.0905 0 1868199.69 0 1652640.601 869583.2784 0 3770862.774 0 0 151801.0195 0 606507.8715 561328.283 0 0 995207.4856 0 0 0 0 0 0 1855822.489 0 0 1837027.851 0 0 0 0 0 531852.5427 586065.5555 177195.0588 0 1605358.03 0 689007.3798 0 0 0 0 0 0 2158778.427 0 623831.6311 964562.3339 0 0 1638766.438 765621.8646 652685.1713 0 695625.2925 0 0 0 0 372555.2814 0 0 0 796753.4013 0 0 0 0 0 0 0 0 965512.046 565602.1304 0 0 0 0 604598.0155 308179.4639 0 0 0 563844.0724 0 0 0 411954.6216 1928607.452 0 0 2409796.317 0 0 3609785.282 794091.7384 474433.7025 1395185.921 0 0 0 0 - - - - - 827.0206 60.6 4 827.5979_34.3 0 3769275.561 6794331.974 4108015.888 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5115712.41 4018643.507 4117263.225 2941971.719 3636608.393 5442356.946 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2859937.267 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5233173.309 3164561.919 2776211.379 2947899.21 3216328.936 3486348.262 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2913199.815 3101904.656 2915728.151 4898192.714 2530463.883 2937499.275 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5283246.462 3254286.204 3109423.991 0 - - - - - 827.5979 34.3 4 828.3663_56.9 0 2586115.218 2551349.336 2837054.896 0 3080590.089 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4024266.971 0 1613355.546 0 0 0 0 0 0 0 0 0 3096013.839 0 0 0 1426963.578 2205739.536 3203831.825 3601244.716 2586403.726 1462523.863 0 3316998.53 0 0 1282925.101 0 1161130.263 0 0 2695878.548 0 0 0 0 0 3787600.285 0 2280697.322 0 0 1033913.207 875706.1458 0 0 0 0 0 3201015.653 0 0 0 0 2734120.964 0 0 0 4836247.935 8745862.867 0 0 0 3602646.714 3256320.193 2567152.366 3142248.053 2358192.702 1850714.948 1650578.057 0 850695.0424 0 0 0 3534250.225 0 0 4902980.388 0 930788.4744 0 0 3636306.026 0 0 0 0 0 0 712746.9183 620595.4286 0 0 0 0 2622712.69 0 0 0 5898710.049 10760486.26 0 0 0 1884616.872 0 0 3639682.339 0 567365.9951 585011.7401 2927536.588 2179752.767 2192166.13 2884591.42 1467610.355 2470802.351 766727.7924 0 2959978.357 0 0 1403558.017 0 0 0 0 0 0 0 0 0 0 0 0 1612530.91 536748.0907 956500.4302 0 3307752.909 0 4156590.478 0 0 0 0 0 0 0 0 3770207.804 0 0 0 1362230.514 0 3023096.111 2336078.683 3044784.55 0 - - - - - 828.3663 56.9 4 828.5761_26.1 0 0 0 0 0 0 0 0 241227.7018 0 902215.6459 0 3150069.233 0 3602342.08 0 0 0 466877.8326 3116997.872 0 0 0 0 0 0 691495.4757 1678152.542 0 0 5095805.584 0 0 0 1558692.641 0 1345553.659 0 0 1811799.508 0 0 0 1108751.171 0 0 3408678.733 0 0 0 0 0 0 0 0 0 0 0 1619480.075 1728281.023 0 0 0 0 1157966.823 1058388.11 0 0 2187586.151 0 1852889.801 0 0 0 1534998.25 0 2409585.358 0 0 0 0 0 1145715.349 1075304.886 1501726.687 4304192.745 0 0 1053555.819 0 0 0 0 0 0 0 0 0 0 0 0 0 1622837.788 1095589.321 0 0 1043746.02 1545969.764 0 1500327.556 0 1157571.151 1335474.001 552938.8802 755669.5813 0 2190128.257 1438681.264 0 0 0 0 911680.7821 1480219.002 0 2082716.009 2374561.624 0 2678527.203 1385319.727 0 2488181.08 1441867.652 1360149.979 2921414.605 0 2444648.456 0 10273238.39 4309485.161 0 0 0 0 0 0 0 0 0 0 784549.8449 0 0 211638.2864 706490.0456 0 0 0 0 0 0 4134723.241 0 846572.4849 981576.5093 1487029.978 1793258.398 0 0 1814700.469 837995.1665 1623189.559 0 2908739.965 0 2775809.533 0 3408865.811 1131154.303 759755.7187 1081445.216 2493977.109 2779491.289 4382122.541 0 0 0 0 0 0 0 - - - - - 828.5761 26.1 4 828.5908_63.6 0 0 0 435447.6923 0 0 429352.6052 564906.5964 0 680285.8456 697734.3585 481740.9224 0 0 0 0 0 1075202.922 0 0 0 2482950.911 372872.3776 0 0 0 0 0 556512.6854 0 10756002.08 495884.0797 517307.575 561358.8291 0 0 0 658368.4007 1976680.332 0 712193.3165 0 0 1845069.762 0 0 0 0 0 0 468836.9352 528783.3661 0 2428952.24 0 636966.2362 589852.7096 632396.2227 544967.1981 0 4183583.637 0 0 3003698.404 0 0 663104.7188 605560.6617 0 612198.7577 6942037.914 3197661.994 1472674.241 0 576753.5477 701607.884 656802.517 667299.6563 4887102.131 0 0 779773.2811 0 652228.5853 0 6743401.546 5079838.265 624108.7543 0 648856.8201 0 2713609.227 0 0 322975.6751 290328.04 0 0 0 0 419262.2747 484077.5218 403292.9292 0 395989.2387 3020961.532 0 0 2786106.721 0 478025.5937 0 6876003.394 0 0 0 3826220.006 4647121.429 7316358.459 4045339.14 1085128.192 339474.0921 0 0 0 0 439406.67 0 0 0 0 0 0 0 0 2911273.013 380052.0354 0 3231924.568 0 438607.3226 0 0 0 0 0 0 0 820427.9089 134381.4707 2255327.436 2283261.972 0 1020480.95 0 332352.7421 0 0 0 0 0 0 0 0 3027785.834 0 0 344016.856 1109785.237 0 0 0 0 0 0 0 0 0 0 0 3363988.576 0 0 0 219225.7473 3097476.415 0 0 0 0 0 C04862 1-Hexadecylthio-1-deoxy-2-hexadecylphosphono-sn-glycero-3-phosphocholine M+ACN+H Unique NA 828.5908 63.6 4 828.6097_34.8 0 3482094.359 3325219.199 3877254.473 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2598819.996 5018711.174 6754670.03 3350581.311 2827253.639 2989631.197 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2848678.807 3903528.981 7470816.472 4840691.098 3559445.133 2944682.691 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2029167.848 4077301.7 4590497.471 3625430.711 2664270.205 2843135.805 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2745248.801 3788166.377 3927780.852 0 - - - - - 828.6097 34.8 4 828.81_65.5 21880648.79 13974990.86 14024086.66 14296170.79 22071310.15 21500241.01 21058535.64 27583842.24 21349371.53 22897676.78 22608470.45 30325875.71 20447791.29 22051795.51 20431602.89 22781627.91 20148275.15 20169056.52 22789441.21 21315753.69 19831664.61 25187506.32 16896851.3 21944681.71 20433711.41 20196133.04 20315458.07 19588039.09 22065829.51 36392908.17 21440233.49 21660016.71 20352047.19 22879719.09 22355965.7 20425078.35 19278741.65 21489328.24 20009539.04 20689573.59 22970682.77 23105051.63 23172044.02 23403629.5 20092678.15 20609156.18 12967946.04 12858305.84 12808829.66 10583362.62 11896989.2 12269046.1 17778370.08 18811326.02 25932972.59 23473354.3 23153735.8 23935553.02 24929273.97 22102044.3 24844273.76 25128959.44 28475688.14 18520302.85 22612224.92 19512093.44 19966563.3 20854154.35 20995665.19 20563419.86 22269037.93 22667997.58 15214006.98 15048066.27 21450880.47 23691544.22 23787999.63 20492277.24 22016232.47 23901513.29 23123162.72 24527515.93 22348829.94 24108690.25 23859929.21 22586040.58 23571613.15 23001018.88 22716952.5 23852800.45 21331539.71 21176749.85 26175735.74 18745793.87 9834540.435 9891472.948 9693851.011 10220444.22 12396785.05 11481281.86 15598156.91 15483348.42 23755714.34 21637607.82 21396343.18 23010686.66 22769351.13 24684536.71 24852784.69 19438112.03 23360494.67 20691701.51 27034714.27 23659392.06 21547236.16 21864692.77 23309071.14 23936149.93 23261700.53 24174838 15685906.06 16077183.93 22505982.24 21966124.39 21451157.5 22275898.3 23419681.76 23052987.47 25417009.21 21073451.33 23637042.05 22154696.45 22489164 21108608.33 32474219.12 22902390.82 21273246.48 21721948.37 23408108.91 21778865.19 18672333.57 18630550.99 12270265.15 11307377.46 10618851.65 10745876.88 13608994.45 13454560.9 16252455.96 16725391.94 25788324.11 22178453.33 20417209.07 21705070.66 23015310.58 24586902.88 25010874.79 24893917.14 21421289.51 22508992.24 25774975.06 27960245.87 23812058.41 24415087.1 24228622.71 22440660.88 23500949.83 15778640.74 15968061.9 24670167.9 23433268.82 23544933.85 18147629.7 21780504.7 24929741.56 25853175.58 24447677.72 21156093.47 27111151.33 20454537.1 22277901.51 21519562.7 24009589.11 21546425.1 23679358.94 18603978.63 18164611.86 12446791.56 12277529.04 10540455.6 16501624.74 - - - - - 828.81 65.5 4 829.0788_25.4 0 0 0 0 0 0 0 1174047.51 4155067.103 0 0 0 6430697.131 0 2088084.962 0 0 0 1290691.863 2510080.405 0 3399261.43 0 2380887.07 0 0 0 3936087.149 0 0 2078763.577 6204994.018 0 0 0 0 0 0 0 2580517.576 0 0 1296355.084 1006462.708 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1567526.964 1584049.102 0 0 0 0 0 4379082.06 6249401.851 0 1493975.59 0 601718.1535 4467561.379 0 0 0 0 0 6096431.182 2423889.672 0 0 4745430.527 0 0 2195696.926 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1091153.848 3360038.751 1691380.722 0 1827147.881 1198758.675 2258764.247 5128139.266 4150894.516 1422491.677 0 1148803.242 3773603.483 0 0 10810431.39 633191.0352 8746468.656 0 0 1100093.209 1311703.939 0 0 4132957.228 0 1750944.852 1201067.885 0 4496793.358 2066283.525 1118847.645 4668081.988 0 0 2902659.129 1637585.281 0 0 0 0 0 0 0 0 0 0 591223.5262 1359650.361 1001796.456 1554128.676 1528996.846 972394.5882 3886626.067 0 0 2024598.098 1170673.242 1535192.169 9325001.7 0 0 1727797.566 819259.9284 4431388.245 0 0 5398803.358 0 2778667.323 1879819.162 2943113.23 0 2474133.057 1186293.357 7301016.498 0 3290249.558 2716625.391 1455282.087 2517317.034 0 0 0 0 0 0 0 0 - - - - - 829.0788 25.4 4 829.3097_65.5 2127636.588 2910900.303 1996750.156 1833171.204 1100092.606 1517706.668 1243809.97 2789203.906 3061304.069 8507248.401 2369079.013 2730314.997 2674006.789 2976442.327 1897151.193 3797386.937 1263446.503 2497662.127 2318973.962 9042467.254 1718502.013 4084796.477 1570522.564 1371008.873 972074.7517 1800789.951 3582023.2 700206.9896 2893497.368 2381564.793 2342643.177 3037620.16 1051590.072 1621398.587 2461897.865 2104547.026 1822545.981 1082963.004 2255030.407 2028338.697 3083046.305 2791763.015 2072625.027 3571080.562 1338316.503 1096005.647 0 904144.2456 0 2441416.174 872995.0072 10399815.83 1416055.435 1121843.606 2109919.044 1982659.893 2031169.707 2567740.257 1994108.216 2268935.154 3855429.011 2809296.364 2971999.054 2670589.653 3776782.99 2789160.263 2023861.947 2380787.368 2383521.194 2807302.807 2123744.419 1708984.709 2067438.762 1787729.466 2806268.366 1261333.337 2460911.634 2717688.149 2124878.105 2551278.266 2401569.836 2021590.757 2064315.335 1597004.494 2115256.913 2059300.396 2047826.116 1313062.769 1690588.963 1243337.371 2590368.178 2425135.752 1985266.735 1506432.755 1056661.86 1707193.968 0 0 0 0 140282.6426 1281768.229 1612754.058 1794137.956 1565981.026 3054175.019 3006711.826 3122735.471 3292817.176 1795428.06 1830036.826 1645714.359 1649172.679 3705540.66 3703772.907 2986689.654 967954.7152 4927948.69 4265919.393 4066279.072 0 906581.5555 3688010.484 529982.9851 623094.0038 1572485.675 2505583.645 586821.234 2434916.124 1162309.82 4038668.142 2749628.801 3629423.527 4868132.777 3715611.39 1443127.95 2154214.776 1756217.722 2053579.153 553146.2142 1316387.521 1864245.63 4775451.793 0 0 3701840.09 400871.1027 6475477.036 1659143.501 1249013.021 2310768.026 1157824.04 1797704.404 2050586.688 1598425.762 1165944.691 1520920.156 968077.9369 1760787.186 916269.2154 4635925.274 4677783.443 4508021.96 2313635.527 2978684.138 1943453.736 2705680.811 1481826.734 709438.3507 3306346.634 2655145.806 3649588.869 1420645.945 4394985.664 1821686.822 1905091.4 3676355.273 2756088.576 3226057.261 1767380.078 1538540.989 1938472.994 1003417.548 3704504.269 983998.2956 1244394.325 921147.2028 1005141.197 4473517.501 1317478.872 2373190.612 C02574 O-Phosphoviomycin M+ACN+Na Unique NA 829.3097 65.5 4 829.6141_34.8 0 2471971.277 1934459.874 2252212.613 0 0 0 0 0 3333590.679 0 3906517.749 0 0 0 0 2370628.119 0 0 0 0 0 0 0 478638.5709 376641.5314 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6040141.107 129822.1171 0 1438536.111 2092531.404 3431422.57 2333608.176 1333265.418 1684332.488 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1557059.447 580196.4693 535409.2566 2207557.131 1541045.123 857803.523 0 0 0 0 371957.0715 0 0 0 5308395.476 0 0 0 0 0 0 0 0 0 0 4694317.695 0 0 0 0 2811692.091 3739252.059 0 0 0 0 0 0 0 0 0 0 2531732.966 0 2110893.778 2850582.097 0 0 1349240.118 718245.0012 1400678.477 2292455.476 2191153.584 1774902.221 0 0 0 0 0 0 0 1656399.9 0 0 0 0 3661813.688 0 0 0 0 0 0 0 0 0 3557257.462 0 0 0 0 0 0 0 5071015.831 0 0 4024162.373 0 0 0 0 0 274178.3296 1821749.199 1611425.442 0 - - - - - 829.6141 34.8 4 829.8082_65.5 12861673.14 8982696.762 11276681.82 10163619.19 18019416.96 17664557.89 15950727.58 18655056.27 16080743.78 22008097.15 20286748.26 20792728.78 18648601.34 20163745.43 17923651.63 22351922.36 14874847.7 18836542.34 23375518.03 17080181.47 17326314.75 23168070.05 10932879.92 19879615.23 15509018.68 15220338.64 18978523.79 16428234.38 19872782.05 22903806.55 17256972.89 19972213.77 19682670.12 19751370.55 18843258.47 16472575.81 14557021.77 19630550.56 18532766.29 18936128.79 21595153.91 21927224.48 21468946.27 22873499.47 13920135.64 15226988.65 8696179.061 9400618.328 9041230.586 9681422.569 9113449.933 9213310.639 14065810.4 13577286.39 20209842.19 19800333.5 19352623.36 21407198.22 20642703.85 16183939.31 20947654.17 21269015.3 26011129.97 17085252.32 20590448.22 18161234.72 19356335.32 16291277.34 18888544.22 16989841.44 19614684.85 19507650.41 12786019.73 12598534.01 19309110.46 22261389.22 20726751.28 16453101.22 19985738.29 21195844.28 18500363.32 21660315.26 18357105.83 20455901.94 19813292.15 18687597.54 20481830.19 20141433.86 18183425.14 18550020.78 15429432.51 16576999.03 13944444.73 14400857.78 8276001.196 8397587.168 8983802.71 8133943.588 10234201.89 8844881.118 13176230.06 12292310.96 17936719.14 18502658.15 19421540.38 20344985.25 20113548.17 23162770.79 20598877.62 15569820.21 18673033.45 17947648.58 24114803.39 19687247.4 19141257.7 18110467.14 21635470.74 21456598.73 19866380.52 21089218.67 11131614.99 11797746.07 19942436.37 20239755.46 19835305.29 19692843.31 18508120.96 16829083.68 20915350.3 14589389.66 18581009.17 19576934.99 19323931.65 18360681.12 21504894.1 19930815.95 18292654.55 16149452.87 20667896.71 17177455.35 14764420.26 14692854.45 9586781.792 8250582.679 7515266.29 7769979.28 10398584.48 11214880.45 11968340.27 12509346.86 19062167.57 17718855.53 16419475.96 15863520.67 19571948.59 19167596.24 21880435.44 21544360.66 18675306.23 16846112.69 21764486.79 22987754.4 19003740.9 20581069.42 21163847.6 19075307.57 20235844.2 11465499.62 12676725.5 19980148.97 18809002.89 19497640.35 15431071.79 19382833.1 20114913.6 21266005.34 20887865.97 17474994.57 23346618.49 19220706.25 16514855.9 17937719.06 22051784.38 18578880.79 19319038.42 15144724.53 15767414.98 9561284.91 12928788.35 7360769.389 13056600.14 - - - - - 829.8082 65.5 4 829.8966_111.7 0 0 0 0 903459.8791 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1430620.801 0 1249335.522 0 0 0 0 0 968953.7757 0 0 0 0 0 1321556.977 0 0 0 0 0 0 0 0 0 0 935164.9374 0 0 0 0 0 0 416250.4837 1186067.546 450539.9174 1021553.027 522088.3373 512831.3254 842059.851 0 432720.806 714795.6318 1231096.97 676145.0237 891893.7562 806501.6031 1838400.981 1409491.466 986543.3704 1053694.373 0 367756.0821 367213.032 1191095.626 0 630092.4005 446811.6525 0 753622.0647 0 693729.0031 0 889375.2978 0 0 1597344.408 1225658.682 575825.4335 900632.8786 0 1177105.872 0 603186.2612 0 0 0 0 192089.2816 0 339885.0215 297517.333 0 465495.8326 1371053.172 595884.6452 688802.2088 0 0 0 1287368.146 496151.9105 0 1116943.085 632042.7897 0 0 0 0 0 159775.0694 149883.4917 719427.2671 643832.8616 0 1177596.532 684959.1058 0 2239949.42 1188475.261 1084716.458 831226.2635 1223223.925 608087.7577 1183292.181 565194.3961 550758.3757 0 888983.4495 0 821397.5543 743559.7905 0 501719.9974 0 0 0 0 131326.7393 139304.081 882559.9281 0 295916.1056 0 750095.1502 1298917.219 702140.7346 1430242.426 749866.1323 930283.2564 1154557.997 1262564.423 756855.317 704717.1859 306323.3133 1525873.263 862797.4774 153301.7651 140845.8129 1417646.097 1554664.675 841599.5259 303402.3004 0 1333841.069 1297414.462 1649618.288 707908.2606 0 898183.8462 1547846.909 837924.8924 698302.9604 507996.6781 868815.7503 523653.1898 523832.3687 0 0 0 0 - - - - - 829.8966 111.7 4 829.8995_65 0 0 0 0 663499.3772 989354.9472 529501.2178 0 0 0 0 0 591617.3755 0 0 0 0 0 0 0 0 578863.6286 0 0 0 873758.645 0 0 0 2127903.811 0 0 0 0 0 259195.887 0 0 0 0 0 0 0 0 1129623.708 0 2286361.187 0 0 0 7043767.83 0 3375501.791 1258572.047 0 100874.8542 0 0 2576622.598 3426531.348 0 733032.5695 0 0 2902829.569 752402.0478 410771.4009 0 0 0 0 0 712753.1798 2527509.042 0 0 0 116729.8191 0 0 0 1118882.79 0 0 0 0 0 0 460759.1169 1195208.837 0 2933349.867 0 663823.9218 0 0 0 7947809.817 5525060.784 5328436.168 1444890.293 737787.3481 0 0 455803.5055 809072.9261 0 0 0 0 172021.8005 827582.5521 0 902103.2176 2459905.463 0 0 0 0 0 1603946.599 2455240.326 792218.8056 1545596.51 0 0 603337.2431 0 307107.9975 0 143487.9403 0 0 488554.5994 2235174.752 174864.0758 0 0 523847.9777 0 1014133.861 917314.5636 6666166.59 3680304.707 6957632.785 9768929.418 6212280.005 0 6498880.943 1570355.012 502367.9099 0 168763.3027 0 277398.562 627318.3362 691978.5885 1334388.979 1380364.494 704556.4248 183695.8609 3032686.669 386347.5606 305357.7715 217222.388 2237610.689 245234.0471 883087.5524 543064.9388 1110668.841 820113.5894 1447476.464 325149.2189 0 281381.3758 600179.3995 1338487.709 411949.6532 0 362702.3875 3913695.151 451423.338 671719.1664 244275.8247 494218.3495 2399482.734 698375.9982 0 0 0 0 - - - - - 829.8995 65 4 830.3087_65.3 3620656.015 0 0 0 1781562.19 0 1382299.814 3670526.058 2006770.714 2634006.101 2290547.603 2097960.515 3127546.156 1640576.861 1890547.533 2585263.71 2356635.966 3516924.189 3466772.73 2053210.608 1667642.5 2434679.925 1614938.175 1627168.233 1734583.805 1808090.331 3018003.942 2365501.448 3045092.431 1588732.682 2102264.47 2540819.81 1894672.157 2866446.005 1943579.473 2895772.412 2248299.395 2321842.681 2150910.489 1986586.735 3198362.71 2843099.135 2832291.558 3788318.017 1429477.898 1795720.931 0 0 0 0 0 0 0 1733867.094 3971480.324 2238913.692 3916686.791 0 2255909.961 1825471.966 3187264.649 3733723.633 4441918.763 3572434.479 3134398.688 0 2565227.239 2899602.31 2572417.235 3291396.088 1814937.372 1879650.727 0 0 1199977.045 2106490.656 2797015.851 2388976.156 2798734.333 1825120.305 2714530.03 2902242.737 2563216.413 2223041.468 2475223.91 1370379.106 2222300.013 2017621.965 2129352.895 1726179.264 2246459.163 1992655.265 1768564.651 1264600.154 0 0 0 0 0 0 246662.7335 0 2203650.135 2331627.812 2179399.162 1589633.453 2592672.673 3507142.954 2105253.799 2167229.663 3665201.105 0 2884845.606 2555599.025 3662308.603 3173197.176 3629273.236 2735410.067 3412718.398 2646658.79 0 0 1645450.689 2451852.974 2432890.775 2887411.882 2223252.211 1543553.654 1507844.398 1722677.422 2411477.893 3614472.409 2035442.957 2339651.658 2437726.847 2561859.462 2478332.148 2478515.938 2563403.29 1988256.554 1912348.75 1428205.191 0 0 0 0 0 0 1823946.358 1922446.126 2598471.857 2136433.179 2611695.231 0 2163901.511 1869224.864 2361967.197 2245712.762 2367380.806 1993081.73 2361204.706 2412278.877 2457019.952 1984838.759 5698604.462 2145070.968 2801313.447 2374296.507 0 1713732.703 2440903.304 2578117.243 0 2225713.058 1821932.967 2461547.499 2204325.312 1651251.545 0 2274435.64 0 3630527.861 2569100.74 0 1775913.037 1758690.837 2109937.61 0 0 0 3065436.243 C09934;C19955 Cassinine;Phomopsin A M+H-2H2O;M+ACN+H Multiple NA;NA 830.3087 65.3 4;4 830.363_58.2 0 4841016.573 3050816.485 2596385.905 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5459084.274 0 0 0 0 0 0 0 5160225.267 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8377963.433 0 0 2486356.342 2622012.806 3745729.2 4494132.69 3024812.329 2634764.568 3605980.647 2078465.279 0 0 0 5206931.287 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2319807.033 1902678.41 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2709351.301 2342747.172 6905472.361 3572669.038 2751088.874 3581191.682 1844967.707 1882602.083 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2660458.906 1854487.71 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3480751.081 3677513.26 3330077.95 3678946.656 2513471.525 3077817.177 0 2503549.589 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2139068.371 0 0 0 0 0 0 0 3498306.518 0 0 0 0 0 0 0 0 0 0 2572056.665 6227875.624 2127813.283 0 C13849 Correolide M+ACN+H Unique NA 830.363 58.2 4 830.5575_47.6 541912.6031 1052042.167 668536.3161 925585.3836 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 421586.6641 0 0 0 0 0 0 0 0 0 0 0 1970532.348 0 2799027.545 0 0 0 0 1061328.326 1030885.365 2946339.256 2565636.585 408651.9085 736311.5882 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2357818.116 909086.8465 3802991.406 902068.1359 806655.3161 352772.0847 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3212144.088 1558219.674 396699.9824 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4221630.851 0 0 0 0 0 0 0 0 0 0 0 0 4350464.103 0 0 0 0 0 0 3636931.519 0 0 0 0 0 0 2990037.992 340930.563 0 0 C18894 Spinetoram M+2ACN+H Unique NA 830.5575 47.6 4 830.5726_35 3308430.192 3135919.671 2575838.5 4377814.757 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2487353.541 0 0 1390137.697 0 0 0 0 0 0 0 0 0 2536772.168 0 0 0 0 3320481.076 0 0 0 0 0 0 0 0 0 2433518.333 4093832.59 4689725.274 3389356.566 3170946.028 3014575.441 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2675772.75 0 0 1654862.519 0 0 0 2300466.737 0 0 0 0 0 0 0 0 0 0 4297361.578 0 0 0 0 0 0 0 0 3521027.398 2806825.708 4159843.788 2299170.771 1626223.64 3764846.557 0 0 0 0 0 2385842.609 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2258547.426 3726083.719 2674833.54 2159969.19 1608374.678 3158691.511 0 0 0 0 0 0 986540.4655 0 0 0 0 0 0 0 0 0 1589542.41 0 0 0 0 0 0 6243895.17 0 0 0 0 4248534.32 0 0 0 3509334.154 0 0 0 0 0 0 2051274.488 2965641.59 3125287.895 5259272.63 - - - - - 830.5726 35 4 830.5878_71.1 0 0 0 0 0 0 0 385385.7089 248066.9848 613946.4824 563128.3722 1131216.037 0 0 376910.7456 524022.4992 358530.0207 406734.3707 501412.4279 0 299515.1459 599903.1872 0 0 0 0 397437.5954 0 599816.8948 0 460559.7868 483142.5467 434353.6162 486284.8117 539105.9523 0 0 602838.5828 256808.6701 0 484290.207 469409.8462 588652.6291 500996.3647 6071492.928 0 0 0 0 0 0 0 3976692.062 4451452.429 561181.8577 485851.0821 467174.1069 578996.2007 618270.6817 212452.9157 633560.1572 618509.8211 499626.0079 2479735.127 341798.3068 352318.8971 531926.5156 395109.0986 358695.6397 388531.8372 1022926.119 528364.1414 0 513956.7629 928137.9208 582946.0179 791295.1685 415921.6445 357904.6876 484749.9284 664326.9593 561908.5449 264148.4349 412036.0921 839102.0457 238233.6297 447894.6486 524885.1878 431330.3808 527552.1796 428851.8581 368965.6588 0 0 0 0 0 0 0 0 1718375.077 477745.3469 550836.5844 570528.6387 486513.6088 630295.5162 553963.1566 781436.5082 631028.6356 0 583764.3471 373418.8394 565579.7981 394142.5544 390249.1382 520426.0738 510454.9667 570291.5702 460663.4653 619544.3314 2501244.587 0 489798.1318 455689.8648 459561.5094 484974.798 582931.3345 498871.623 512865.9221 0 383020.5409 359376.5859 3314907.674 560724.5895 397764.6083 0 450481.7571 650045.3435 521922.4798 525477.2268 0 0 0 0 0 0 0 0 247279.8153 619893.2092 514980.7521 542586.0307 4114821.233 440376.734 0 0 0 0 376831.8492 318142.5815 595093.4276 462049.8728 0 0 0 0 0 1331194.288 223178.4262 0 0 0 0 0 0 0 611917.5754 0 0 0 0 403828.4088 419049.0367 501094.4764 459761.3599 0 1505370.115 0 0 0 0 - - - - - 830.5878 71.1 4 830.8048_65.5 4397251.319 3939522.038 6427973.69 3868881.261 6260309.564 6183390.999 6133016.019 6171135.534 6145380.335 17613093.51 10993913.75 10633980.72 9437881.663 6619424.671 5998172.79 20713250.2 6263615.543 9167864.606 6827948.845 6237233.923 9460129.142 12474315.83 5009997.211 6595854.801 6187781.664 6201201.844 11963457.46 5809309.428 13519328.3 11003890.51 10046780.9 6629161.59 9710863.145 6902122.351 13137570.8 6444185.136 9253958.216 6501345.234 6104524.575 6414347.72 6961397.513 14403315.27 7091735.036 6765426.772 5938493.669 5823241.94 3957623.942 4079077.003 3664137.766 2955602.842 3146844.031 3260412.364 10432928.51 5560908.013 8727138.307 7709610.604 7000995.61 7966381.396 7913295.163 7018196.402 20520106.02 8562122.435 10533103.9 7400787.978 7376443.885 6777866.074 11590506.97 13668654.44 7040674.563 6710428.724 7791658.09 24680989.68 4468783.171 4765737.571 7204453.648 8105199.189 13147551.16 6354549.199 7397565.787 7490491.544 7343346.47 7987641.408 7736905.923 7476356.434 8116623.214 6722793.242 7760605.578 7308585.033 7269832.714 7456888.519 6916977.772 12078837.32 5786640.63 5649797.489 2212212.552 2764343.971 2522552.726 3463398.454 4146436.854 4003070.632 5038625.956 4978738.837 8040441.445 7258381.186 6975283.538 7380312.714 7548630.846 12938335.55 12920600.05 19101626.56 7139997.988 6668825.084 7892021.168 15302822.36 13559663.1 11584088.57 7059159.512 15669527.54 7197085.298 7845482.254 4962275.351 5199357.941 7182171.313 7191984.935 7233457.493 7138881.176 7399638.958 7020282.72 8053776.264 6856427.495 7545624.823 6829599.759 7419491.23 7052946.316 16477650.73 7273018.41 6629100.281 7274307.068 7749079.675 6890401.817 6096613.4 5734875.808 3764347.735 3545912.692 3206901.346 3328746.23 4294863.101 4369150.749 5143038.326 4982398.94 7948805.001 6628796.203 6820235.086 6669391.083 7454093.613 7730484.367 16964931.78 21696019.87 7070331.894 7124394.813 8613511.224 8508572.767 7453915.923 7902515.482 16098513.37 6993786.569 7548862.109 5162042.514 5059582.722 7972438.508 7372927.546 13516124.73 6039793.425 7230834.439 8497889.753 8584219.024 8229140.868 15942839.07 9297779.008 7346098.081 7973295.502 7377172.893 8201681.525 7257613.253 7778873.071 6227833.743 6145272.712 4576479.557 4433115.665 3615153.765 5702307.745 - - - - - 830.8048 65.5 4 831.0429_60.3 0 0 0 0 722432.6377 0 0 0 0 0 0 0 0 0 0 0 0 1286830.166 0 0 0 0 565931.677 0 625856.0531 459492.131 4072072.315 0 0 0 4105009.188 0 296163.2107 1808323.682 0 0 0 0 663899.0015 0 415147.3324 393046.6546 0 1469451.956 592298.8791 0 0 0 0 589230.6952 978411.2162 1441237.72 809920.4867 962452.9635 0 0 0 0 0 0 0 0 0 665668.8318 6878017.789 0 0 0 0 0 591635.2046 719737.1675 841232.6476 1090028.746 0 0 763883.8637 0 0 6498200.159 1935552.413 0 0 689738.2325 0 0 0 3271682.093 568066.2469 0 1038595.6 0 992712.7643 1162829.06 755263.8526 788183.1503 0 0 0 0 798336.6932 613103.2388 0 2001894.495 668199.4663 459283.1426 0 0 0 0 1192185.862 0 8811198.002 0 0 0 0 0 0 0 670224.2083 1514375.301 0 0 0 0 0 771463.0566 0 0 0 566067.5294 0 0 0 0 0 0 0 1024720.386 503724.0597 1016081.079 0 0 0 0 0 0 194547.9564 194884.1054 7480782.998 0 0 0 0 475653.822 0 0 5688463.409 0 0 0 0 2626992.963 0 0 0 980697.6262 556664.0341 0 0 0 408843.5036 0 3112542.386 0 1294870.948 1860850.373 0 3464118.357 0 0 660251.0295 0 0 926497.4148 269823.8622 0 0 0 0 - - - - - 831.0429 60.3 4 831.5674_32.2 513082.5982 516228.4428 504811.4993 609179.0781 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5352958.028 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 676822.3563 682059.2456 784723.9377 634865.0679 756441.2418 765357.7597 321909.533 348920.5557 734781.6977 0 0 0 5259488.704 0 0 0 0 0 0 1748565.148 0 0 0 0 0 0 737528.7165 0 0 0 0 2680763.496 0 0 0 0 0 0 761052.9544 0 0 0 998993.327 0 2278298.542 0 0 0 743145.1183 882278.51 740466.124 660675.0111 705646.6565 767956.2642 175966.0554 151551.2202 0 0 0 0 0 0 0 0 0 0 0 0 4103004.536 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 634087.4253 681471.2304 749534.9381 554170.7158 655102.2087 730157.5835 0 39705.39109 0 1068906.98 1234608.303 0 0 0 0 0 3194423.093 0 0 0 0 0 0 0 0 0 64653.51843 0 0 0 812259.0319 0 0 0 0 0 0 0 0 0 0 0 0 0 0 674545.1707 845492.2844 744840.2272 1473043.844 - - - - - 831.5674 32.2 4 831.8095_65.4 2306611.073 1375108.849 1324709.124 1254007.484 3445459.845 3740123.834 2381303.281 3044962.691 2766830.432 3945952.458 3293507.014 3019002.643 2732094.508 3184260.087 4513620.853 3254213.784 2858393.923 2437692.258 3385064.247 3098623.271 2809068.906 4211251.071 1864705.011 2463082.847 3263979.887 0 2878671.351 2665004.976 2961827.088 3158251.337 2745536.521 3520966.926 2421866.026 2363096.366 2199781.559 2478205.214 2975149.114 3174224.491 2492386.19 2795055.53 3437051.547 3976568.305 3282841.285 3697179.862 3724257.879 2688741.331 1641174.721 1011214.345 1079221.325 1866455.108 1546451.692 1130827.36 2959441.952 2411774.828 3752746.797 2570844.718 2374638.611 2533449.751 2837915.056 3171875.508 2939143.947 3002053.593 3633537.939 3480568.523 3622355.722 3044839.852 2484427.294 3272044.793 2960910.32 1744592.472 3254433.109 2429767.495 2526381.742 2377190.397 2214272.192 2836418.908 3170088.068 2791513.041 2713260.14 2451703.325 2150976.802 4122784.257 3015812.995 2508622.029 4247233.205 3201529.001 3089044.871 3077717.404 2909774.603 3129705.568 3138648.325 3170377.376 3442140.142 2909093.598 1541517.579 1102605.327 1854458.542 1371737.404 2890729.569 2435459.752 1353249.186 1866521.882 2489148.079 2364863.677 2584553.541 2894460.501 3569105.236 2913705.595 4546703.357 2896489 3447078.189 2071436.524 3724587.632 3796753.058 3481331.666 3303498.115 3285080.562 2228901.505 3214136.181 3262908.044 1946470.396 2143987.563 2966104.005 2836796.602 2278037.099 3127791.349 2478122.442 3730155.154 2868017.194 1856050.45 2763324.399 2289436.152 2772292.123 3159113.815 2694164.236 2865099.455 3116647.697 3580914.652 2971972.125 3397809.155 3021279.541 3121625.859 1401190.996 1019389.794 1713935.523 928058.505 1309080.903 1393660.701 2756518.07 2164403.312 3247222.921 2461163 3839445.859 2515313.793 3090163.638 3610242.73 3189351.675 0 2459473.367 2421720.652 3193778.424 3593942.778 2804816.691 3166365.309 2872098.637 3037297.147 3507508.301 2507262.983 2349082.017 3685565.778 3414938.024 3543500.996 2474338.882 3279510.072 3047338.902 3124481.609 2710586.947 2768449.004 3075263.103 3165127.47 3073138.666 2726536.351 2444484.068 2979412.032 3337997.81 3723935.332 2664583.009 1331205.982 1246510.375 1016039.241 1470239.272 - - - - - 831.8095 65.4 4 832.239_84.5 1359288.987 0 1658687.838 0 0 0 0 305175.8461 0 0 0 0 0 0 794440.0144 0 1387022.326 0 0 0 0 0 0 0 0 301450.5737 0 394657.7701 993965.7341 0 0 0 0 0 0 1935525.45 0 0 1546870.243 2472867.539 1602399.004 0 1392146.238 0 0 0 1273276.908 896100.5429 0 0 0 0 0 0 1416829.95 814784.5694 276945.0776 648530.4631 1451373.725 0 0 3258765.605 0 2249795.033 1262499.396 3489462.419 1074018.108 0 1989681.88 2260256.873 1420965.332 0 144782.3352 555017.6901 1244114.06 489427.7023 144300.073 0 323593.5024 856969.2491 0 0 0 1490232.984 1764828.93 0 0 419753.0793 1054982.016 0 1797137.847 974721.8363 0 606744.4624 1348397.467 644701.2212 755145.2467 795024.2687 0 0 0 0 0 0 1800966.927 0 601136.4507 49596.01049 0 1010020.805 0 1797129.354 0 1245866.15 0 1442367.907 0 909383.5782 0 609748.0946 122034.6479 906796.592 827399.8255 1100252.054 888725.919 1756698.275 2633430.795 2880759.982 0 0 0 610801.7565 0 1402118.352 0 901959.8136 803524.5232 0 2005106.702 2338218.986 0 392657.4367 571319.5514 613749.8646 728444.7176 627968.5283 0 915816.02 549385.3459 354852.7355 1069626.418 691881.818 488648.9312 1007352.735 863481.4879 0 1197847.035 2611349 0 0 483277.111 941953.1624 0 0 0 0 643721.4048 520975.2212 528023.8783 0 0 757626.4601 869253.948 480843.5609 984185.9581 0 1077876.261 0 0 0 0 0 0 0 938312.2824 0 341643.5414 639973.0518 645257.9398 822237.683 729550.1255 C08443 Victorin C M+NH4 Unique NA 832.239 84.5 4 832.3605_57.2 0 2849040.912 2899014.57 1722401.805 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 568020.4052 0 0 0 0 0 0 0 0 1114569.852 2420573.39 5359181.993 2500787.656 1634295.649 4600464.587 0 724119.0266 0 746362.3475 911391.7824 755698.3742 0 0 2480570.578 0 2299103.431 0 0 0 0 0 0 466847.4582 0 935285.9965 343903.0743 715765.3231 1914790.509 3363562.962 0 0 0 0 0 6096508.749 16990034.33 0 0 0 0 567859.9217 0 6106330.697 3094290.498 0 1489053.192 0 0 2978134.26 2933069.73 2009208.495 2817798.387 2514259.729 726522.4209 1054785.395 0 4020917.622 0 0 0 0 0 0 1051285.402 4456990.843 0 0 0 0 0 0 0 9107719.777 840335.7167 725382.1622 0 0 5627261.46 2043060.527 960887.9315 0 0 0 924819.8185 1950928.588 0 0 0 0 0 0 0 2599325.585 1214087.639 0 1761832.145 2108326.304 1496761.523 1695880.77 2086883.688 2178338.861 1898679.738 951619.0085 0 0 0 0 0 1155665.941 0 0 863033.1659 0 0 4779932.214 0 0 0 0 0 1033396.221 1516250.27 3010881.433 4149620.512 0 1843754.221 0 0 1125136.301 0 0 2920680.789 0 2006042.412 0 0 0 0 1818809.37 0 2181880.205 1959229.727 1925557.697 1150766.296 C10579 Cephalomannine;Taxol B M+H Unique NA 832.3605 57.2 3 832.5817_36.8 6053004.411 6682828.883 5607732.295 4698185.187 367973.4132 333945.1721 0 0 0 661346.5947 0 1438366.174 0 0 924329.7158 0 834765.4406 717816.894 1267247.047 557658.8574 0 2844933.002 562186.821 1163723.88 779017.8748 629478.1533 1365654.34 0 0 0 0 1572152.84 298527.3768 680617.0539 579384.7924 0 0 562248.5178 0 1084516.26 1032947.134 2684142.023 557722.069 1243231.446 543671.4586 789697.6112 6305460.935 6501003.027 6173128.275 6314379.417 5741749.99 6567324.685 1239121.926 526750.6487 2596309.542 357251.2648 4689308.377 253024.7443 1012842.117 962493.4782 1169884.667 957303.7265 2599954.264 0 0 717688.3464 0 891738.3175 1044595.229 512075.344 1052948.909 2490835.853 663884.8838 1048743.658 529450.6467 298104.2624 1039039.246 765477.2107 0 0 827499.9951 0 0 1984094.075 0 0 820905.2546 1636414.255 592907.7477 0 529024.4759 3136363.026 820953.6456 1299297.604 6396053.897 5767481.905 6049583.119 6261943.957 6437832.046 6939409.077 445541.8086 436183.0858 169776.4643 548360.4996 909902.1655 0 375772.0105 0 0 1876449.702 0 1332999.666 1344279.203 0 0 0 1038307.638 0 0 766602.138 442729.9758 1818073.038 0 808210.8622 1924784.496 0 0 5696157.358 2270817.359 0 0 898617.3586 0 0 2616428.624 0 1316181.369 506243.1238 1373159.338 0 1056293.921 1241938.91 5326271.93 6020846.173 5481044.923 5505303.627 3909132.004 4430548.896 136062.6772 171678.5096 795519.6812 622379.6667 625297.8789 0 1222256.463 4260258.876 0 0 1147059.398 0 0 4284450.645 0 0 0 0 0 614824.3185 362110.0052 1178522.189 844699.9367 0 571527.6504 0 1589615.669 0 0 0 1581238.505 0 0 0 1034326.966 0 646232.5353 748391.0173 364590.4435 5398828.044 5343787.109 5182943.674 8314015.075 - - - - - 832.5817 36.8 4 832.8646_65.2 2294323.327 0 1378285.441 2027075.024 0 0 1574755.055 2754829.39 4474709.289 4794356.228 5372517.657 4752304.134 3217435.19 4216299.837 0 3272439.59 1710843.724 0 5101591.119 4465741.554 4853165.551 3017623.23 2862921.171 4689495.903 0 0 0 5136262.753 0 4096193.046 3828854.481 3970812.701 3660688.823 0 3639535.795 4514734.352 4806078.944 4460438.155 2776822.431 0 3490510.912 0 5353562.235 0 0 5458375.453 1861253.851 1558801.849 0 0 0 0 0 0 3566828.079 4501110.739 0 0 3454240.842 6235114.586 4494962.816 4697761.37 4996136.58 0 4062098.201 0 3342738.169 3587033.765 3913795.092 3615659.299 3420644.135 0 0 0 3588131.593 4732479.117 0 4630099.51 3688777.578 3434673.16 3576372.502 3560731.886 4388027.866 3341616.466 4680124.723 3528504.7 3956155.408 0 0 0 0 0 0 1080392.531 0 0 0 0 0 0 0 0 3299070.448 1938746.827 1896078.679 0 4374492.422 0 5076156.318 3468909.335 0 4587860.518 4298266.713 4549759.4 3760829.011 0 3312726.359 4267018.612 3567427.156 3069534.38 0 0 4342885.883 0 4053428.499 0 5467061.495 0 0 3777923.519 0 0 0 0 4687951.686 1971940.655 3340867.652 2678578.199 4892497.744 0 0 0 0 0 0 0 3283590.713 2867507.976 1881671.079 2230319.94 1373372.346 3093464.505 4176035.683 1666635.885 3537366.54 0 0 0 3815022.166 4495195.814 0 5634242.504 2808972.725 0 2425930.792 0 0 3943733.009 0 4727140.503 0 0 0 4302576.158 0 0 0 0 0 3288499.76 3501031.338 0 3971129.979 6179662.973 4726940.645 0 3813365.634 1683557.673 1991262.3 2134977.08 3351039.005 - - - - - 832.8646 65.2 4 832.9097_65.5 0 0 0 0 5868686.391 4612841.085 0 0 0 0 0 0 0 0 0 0 0 3404498.161 0 0 0 0 0 4391461.941 2796860.717 2763403.258 3478667.06 0 0 0 0 0 0 2320787.216 0 0 0 0 2381215.919 0 0 3883894.968 0 3113573.51 4468952.796 5266948.026 0 0 0 2242836.623 2352603.483 3090765.8 5274833.991 4584461.933 0 0 0 0 0 0 0 0 0 0 0 0 0 3585814.922 0 0 3948377.253 3476357.376 3559589.951 2638389.819 0 0 0 0 0 0 0 3883590.896 0 0 0 0 0 0 0 2795745.019 0 4110766.769 4335255.265 2713594.848 2199208.646 1908997.016 2439247.535 1380861.595 2284637.927 2629667.974 2604982.105 2817643.601 0 3456783.042 0 3101674.623 0 4466728.166 0 0 4006092.507 0 0 0 0 0 4156054.634 0 0 0 3506295.074 3269610.924 0 0 6581563.593 2188833.363 0 0 0 0 0 2727363.182 0 3691910.99 0 0 4135946.881 0 0 4339903.6 4471147.361 1494213.375 2394569.786 0 0 0 0 0 1501582.097 910989.3952 1118144.115 4062461.628 0 2873788.162 0 3802678.555 0 3499221.323 0 0 0 0 0 3972581.709 0 3986083.173 0 0 0 0 0 0 0 0 4558528.064 0 4923501.329 3458550.294 0 2225160.01 0 3618589.452 0 0 0 3289219.836 3994149.157 0 0 0 0 - - - - - 832.9097 65.5 4 833.2397_84.8 365022.7283 0 671935.773 0 0 0 0 0 0 0 0 0 0 1579823.801 0 0 464157.9755 592097.4834 0 333284.8763 0 0 606026.556 0 0 346455.3736 0 340234.3625 0 9309540.027 0 437792.8661 0 0 0 0 0 0 0 346913.9885 546146.5593 0 0 0 0 0 513269.5865 716813.5886 454985.5038 0 191781.4658 0 1072025.767 0 0 3698217.364 0 444508.4174 700989.7832 0 681138.4482 2380072.379 0 796096.6975 0 1553088.52 659773.1511 0 0 274994.838 1174689.375 721752.3949 210355.8628 411573.1277 749076.1991 5776266.115 780230.8174 159777.7033 272788.4438 0 0 1232634.148 0 1085819.873 0 822116.4094 0 689151.4701 955755.1412 0 980333.3791 634903.1206 0 457432.4385 662003.9381 402949.1361 439602.7111 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 819376.6339 0 0 0 0 0 0 0 351574.5075 0 0 0 3039724.408 0 0 0 0 0 0 0 1319864.173 0 237055.9236 0 0 0 0 2774837.805 0 1816782.068 1207195.79 326892.9961 0 0 0 0 0 0 0 0 0 0 0 1195997.937 1701772.686 0 1111727.343 453932.9251 0 0 0 0 628115.1652 0 0 0 3645940.687 0 0 1163457.617 0 0 3773993.631 0 0 0 0 0 0 0 0 0 809557.7308 0 0 921469.8383 1215486.914 3684276.882 C04377;C17719 510-Methylenetetrahydromethanopterin;N5N10-Methylenetetrahydromethanopterin;Tenitramine M+2Na-H;2M+H Multiple InChIKey=GBMIGEWJAPFSQI-NINCIYQGNA-N;NA 833.2397 84.8 4;4 833.5851_33.9 3362123.384 2897280.147 2877859.529 1955928.363 763282.6636 583106.139 0 0 0 0 0 0 0 0 0 0 2014417.319 0 0 0 0 0 152718.8973 906451.2816 736569.0636 850519.2947 8326429.533 0 0 0 0 0 770136.0832 0 0 0 0 0 0 0 587431.2095 0 0 0 0 0 2623385.109 3053025.814 5228325.923 3338925.022 2957061.676 3550165.707 824065.885 877472.951 0 0 0 0 6760330.83 3370233.032 0 372674.9888 1792097.992 0 0 810461.4689 0 0 0 0 0 0 606050.6623 668510.1214 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4732052.58 0 0 0 0 0 3353750.657 3037124.793 2784305.852 4108354.868 3031269.594 3466730.509 487380.0643 271637.2866 0 0 0 0 4183212.406 0 0 0 0 0 0 0 1778119.232 0 3757950.004 3970700.518 0 0 625162.8251 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1095326.165 0 3211923.156 2617089.502 2374611.307 3343563.095 3322334.089 3503330.833 103259.6618 55752.87436 611966.323 0 3066622.018 0 0 0 0 0 1686409.593 0 0 0 0 0 0 0 0 47530.52696 752279.0682 0 0 0 513907.4977 0 1685650.908 0 0 0 0 0 0 0 0 3370112.673 0 643075.8335 1244585.031 3049232.877 3369613.564 4185065.601 6980213.003 C14634 Methandriol dipropionate 2M+H Unique NA 833.5851 33.9 4 833.821_65.6 8529866.276 6717272.321 6537178.658 6184588.774 8480740.052 8384922.329 9419676.824 8820308.61 21784915.25 16003243.76 8906852.19 9449408.154 14658667.26 8738815.318 8965710.341 15620608.01 14987227.2 16640851.36 9489323.692 16681078.87 14243454.07 9710195.455 8223594.842 9682504.158 8313154.361 8840658.686 9481537.71 11708038.27 16025652.58 9956531.59 16455243.03 9548665.487 8836329.004 9799584.773 9139741.127 13290530.7 8434756.503 8949081.771 9117999.728 9483233.305 9355816.621 9250859.007 8769297.332 9552876.139 8307863.995 8068924.469 6041720.99 6111955.677 5881248.179 1686674.49 971940.1158 973148.3693 9160110.107 8691234.658 15279920.19 12660722.48 10567655.97 14143106.98 13440911.61 10452443.58 15564282.09 14443883.03 16727721.81 25701685.5 15767265.09 13743714.79 11352371.41 11614891.29 10011253.13 11209695.66 12948070.56 12096518.4 6251856.456 5954878.283 10953511.77 11426798.51 11673021.05 8929505.008 10025941.47 12686528.3 11916883.39 11979012.9 11160283.06 10929020.82 12560902.29 7945164.165 10160953.76 11810234.2 11211353.79 10944386.67 10092080.32 9861269.151 6252811.318 6303388.439 0 0 459418.979 0 612546.8163 0 7709547.213 6683750.664 15540493.37 15423654.69 12955866.57 15704105.1 14570125.44 15021921.03 14188138.15 5913159.718 12143235.2 11750019.22 14276761.94 11746069.07 11751434.01 12595738.62 13038450.09 13597388.12 11564457.7 14972912.94 6590316.082 7148334.636 12724895.84 14181729.03 13183928.7 12182751.67 15666604.98 12361430.72 10967857.08 9536599.777 11883498.07 11608993.98 9190056.739 10941342.4 10203806.99 13194772.74 9398291.689 11839571.27 11732380.53 10761800.95 7788927.045 7018249.157 0 0 0 349315.2729 2594123.056 2290149.219 5441002.103 7053606.7 12897936.49 11901106.82 10283425.18 10623080.86 10176230.27 12346402.2 14646869.24 13794095.1 12584690.31 10450880.52 13565658.92 12407478.65 10569719.85 19163359.5 11726719.2 12195740.03 12807698.63 6938844.029 6207731.979 11209902.65 11439083.14 15125391.6 11626199.65 11693744.46 12924537.19 13058225.24 14069546 13370442.88 14135712.29 11877357.9 12870171.52 10955610.08 15854729.07 10988277.11 10401685.79 8363281.377 9213097.037 2706157.713 2622863.658 990474.557 5975849.072 - - - - - 833.821 65.6 4 834.238_85.2 360387.2067 0 935779.2082 0 0 0 0 0 0 0 338670.9747 0 0 0 0 621798.2027 991686.811 0 0 0 0 0 494324.5503 325370.5625 0 300355.5674 0 0 0 0 0 0 0 0 0 0 0 379502.0676 406366.6791 0 0 0 0 0 0 0 328319.853 615150.7147 0 0 0 0 0 0 0 195797.9586 1153873.335 0 0 0 512802.4686 1437047.999 0 0 0 1836271.714 0 0 0 0 0 0 0 59091.53859 596944.5459 0 549431.2099 2145767.606 0 0 0 0 0 0 0 0 636895.6072 0 652480.069 0 0 604287.8147 0 643651.9401 233557.8656 1302296.937 0 362818.3569 0 0 0 0 0 0 0 0 0 0 0 0 2784472.74 0 0 0 0 0 0 835420.5548 0 0 0 2576654.568 390279.4539 0 0 0 0 0 0 0 0 0 0 736230.0801 0 0 0 0 0 0 1379433.536 0 0 1072116.783 633948.3841 0 0 0 488228.5413 0 900865.0895 396944.6696 248868.2956 1108885.073 792784.4286 0 744375.3422 0 0 577939.9294 0 0 0 0 0 177311.0825 0 59771.51709 107937.4091 0 0 0 0 515543.5356 6183999.616 0 0 0 0 0 0 0 0 0 1283643.987 0 638691.2722 940911.9721 546491.5604 469709.8538 1001877.482 - - - - - 834.238 85.2 4 834.3267_65.5 16496319.36 3123859.797 0 0 7876258.427 5526684.669 9388813.311 8808075.445 15752420.55 7635300.807 8495144.515 7828945.552 8001471.773 7696081.287 5812534.556 9393292.749 6252503.051 7784132.955 8421902.856 5466475.842 8490189.483 9141495.124 6652846.618 6102244.73 6896524.255 5718168.454 7673580.143 6595280.111 6935067.641 9543306.748 8984812.046 8464560.866 5930963.186 8635013.84 6934667.014 7002544.819 7489765.944 7327608.687 5334621.795 7389404.241 8493332.89 7630205.556 7453920.115 5541216.212 6155845.634 4943808.303 0 0 0 9263484.855 0 4807917.927 4888790.243 5440461.335 9801864.16 6317395.344 8866778.193 10404917.79 11376287.51 7481330.789 11983413.74 7217855.405 7929085.668 10530767.25 6024514.138 8118213.592 6144418.123 5011336.957 8504430.477 5430487.393 10616835.43 5916074.693 6158545.634 5877841.084 5608669.102 11036774.63 9022876.666 4481076.806 8099222.719 9046173.586 7300734.986 12634272.74 7955659.949 9481436.399 14090566.09 10115064.24 7361548.918 10037897.85 5239537.035 7634244.317 8159173.883 7802212.5 8604304.285 4942312.782 4916564.105 2737822.837 4433810.504 2857984.647 3140573.456 0 5523909.609 5341410.48 7976260.058 9760459.351 4931016.108 8553380.966 6899976.662 8743250.818 8752394.785 8262297.575 7727282.621 10140029.99 11368051.5 7051994.084 8073614.3 10075455.42 8679457.306 6940417.669 8144763.343 10936101.24 6087860.136 9288306.879 5387034.873 11962852.64 6265335.011 8595281.821 18307237.24 8376876.661 9390650.51 7097055.963 6694270.72 8910249.652 6246571.629 9295880.364 6220091.016 6594176.755 5649768.968 8455742.351 8188691.624 6031846.572 7381771.339 5339304.17 3168378.936 5043748.91 5123879.671 4076206.085 4808436.165 8600255.118 5749277.543 4691434.669 7362634.278 8037119.517 6818763.325 7693339.109 6374556.783 7050532.515 16658139.77 8087837.652 11177478.68 6436649.059 11868264.37 12028887.2 8040177.064 8190327.025 6316661.083 7926211.471 8183726.082 6245520.535 6630309.872 6945169.727 11201146 13300453.44 9819798.795 5898976.544 6494834.2 6537577.354 6615996.093 7793687.067 11739038.99 7248196.405 6281138.942 6057109.723 6352447.793 9418438.941 7286565.797 6881790.147 5559232.809 2321816.792 7227547.866 7226293.028 6830889.657 C18638 Aclacinomycin A M+Na Unique NA 834.3267 65.5 4 834.3576_63.4 0 9514995.999 10206144.54 9867187.26 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13257737.13 11626925.37 14665235.11 12367903.22 16526014.38 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8012798.052 0 8337456.681 16950819.79 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12365919.59 14423154.64 0 0 - - - - - 834.3576 63.4 4 834.4084_55.5 0 0 0 0 3146809.637 3139055.393 2349228.648 2324976.133 2275472.763 3140118.498 2999219.937 2620274.007 2099408.008 2611927.789 1924334.485 3090109.376 2222676.61 2433321.244 2554189.302 10724833.89 2309161.982 12184401.51 1529873.748 2003919.414 2721057.591 3108421.745 1519763.455 1518236.722 2658087.696 0 2257737.23 2792104.243 1850168.548 2849897.886 2051751.514 0 2684318.855 2567118.747 2077895.003 2521024.527 2787012.501 3360401.373 2693317.338 2625151.443 2644105.414 2185681.971 0 0 0 0 0 2420929.18 1815728.77 1555144.4 2955203.701 2764055.393 2652883.722 2672287.916 2861599.449 2477521.945 10598945.1 2418673.244 3325433.962 2318493.651 1982212.644 2448657.889 2486049.919 2419260.541 2495344.942 9218734.27 1432710.787 2632592.225 1695756.906 1913557.919 2580798.623 3491798.21 3073828.597 2073378.381 2512846.739 2717784.99 2482565.07 2673936.46 2407277.075 2522387.294 2270220.849 2766257.953 2170181.448 2856410.638 2820177.504 2562839.673 2611274.175 2141526.502 1951475.391 2981958.763 1547895.419 5998073.628 0 0 0 0 2085358.585 0 2048412.786 1903965.474 1839532.153 1297024.141 3359061.616 3633472.083 3998011.056 1351661.249 4080293.708 1797074.495 4958440.287 2034785.371 2417045.582 2907390.483 1537526.671 2329888.318 3204904.023 3452044.212 1138061.454 0 11773073.2 3191439.46 2104149.626 3703380.894 0 4356095.818 5512328.295 2365594.706 1765497.334 2851483.388 2290957.078 3471284.222 5012438.218 1766348.283 2234418.53 3352383.404 4873212.141 3373447.611 1895787.802 2229269.066 0 0 0 0 0 0 1380679.668 1444894.095 3086767.018 2123196.401 1887403.711 2023630.982 1895239.026 2480159.905 0 2472567.441 1595079.959 2689315.744 9147834.544 9628036.454 2507182.834 1834300.075 2470234.86 2365491.069 2235643.681 1427376.251 1322441.266 3377257.308 2610965.617 0 1724135.061 2440804.212 3069998.191 9130335.149 2508708.706 2551202.517 4073917.542 2243571.91 2850463.804 2237783.391 2743991.877 3317563.307 2849624.558 1940158.164 1987633.952 0 0 0 2143892.278 - - - - - 834.4084 55.5 4 834.6137_26.5 0 4146654.754 4746785.317 3446708.3 0 0 6734251.118 9807966.77 13440182.76 7970130.483 8870159.44 14854319.89 20235219.33 12544469.99 11120334.38 9675344.193 10621126.7 10210445.64 15327866.79 11137965.49 10564079.65 10943058.2 1673773.062 20204680.95 0 0 11832298.7 23998700.25 8528740.405 0 20561080.96 9300834.014 0 0 14829345.29 0 12432225.75 10900986.49 8547240.085 17356942.94 11320213.83 8359571.536 7140606.897 7539070.787 0 0 0 0 0 0 0 0 0 0 14938418.83 9394615.899 0 7348271.28 14191928.29 9616054.578 10539354.06 9266249.888 29338843.71 5986220.497 9911405.612 18748071.31 11009873.86 10555568.09 13519732.83 5979209.837 25385052.64 13499075.78 0 0 11521374.09 14229587.87 12893688.37 8863881.784 11382952.67 9843498.785 14037678.54 8353434.625 16764923.32 9969228.785 11786049.07 10682736.86 10921442.27 8895918.943 7993936.444 9004349.144 9469338.304 11613265.87 0 0 0 0 0 0 0 0 0 0 9974945.651 16465712.66 7173856.92 4745627.12 15534571.6 24498564.98 25790230.96 16583665.5 10534210.25 7371435.561 11485711.13 10766543.54 13805686.32 11263422.09 7991940.808 14996693.75 18633858.61 10596776.61 0 0 9270701.645 12887046.02 11743752.57 8539929.602 9330639.168 14206381.28 13876229.84 10880531.59 8614855.674 12427100.02 17987385.69 20838875.26 6256463.816 7665948.887 7822935.045 10301632.39 14102981.34 11510010.2 0 0 0 0 0 3133170.302 0 4262141.122 0 0 10822791.14 8017696.124 0 8070199.128 13572178.51 6294187.557 0 0 18663190.06 7486414.89 11615117.82 9169148.149 0 11689022.57 19782249.58 13641818.81 17168495.27 0 0 15502043.59 12064025.88 17961995.04 8892202.628 12679922.7 11985346.57 19142821.86 9910278.116 27366854.28 13732116.7 14316901.99 11393001.82 17256726.47 9368279.59 7679913.598 5501174.886 0 0 0 0 0 0 - - - - - 834.6137 26.5 4 834.6484_51.4 2666078.263 7963590.067 2605883.606 3359214.295 0 1985003.6 860270.8112 6345496.903 2204532.066 5317693.047 0 2586429.413 2089594.966 10359108.66 0 0 2419590.594 2549300.158 2942166.848 1646779.544 0 3729861.938 0 0 0 0 0 0 2732367.811 0 2615629.265 2305475.708 1714891.838 2460367.777 0 0 0 2377570.658 0 2793905.438 2653522.309 0 1887298.098 0 0 0 3168017.009 0 0 0 2889086.041 2871569.86 0 617158.4799 0 0 1245844.635 2157158.101 0 0 0 0 0 0 0 0 0 0 0 3441567.338 0 0 0 0 0 0 0 0 0 1381104.641 0 0 0 0 0 0 0 0 2755825.8 1577895.705 0 0 1112705.424 0 8004340.507 1399063.389 0 11056681.02 4633506.773 1816836.832 0 0 0 0 0 2268154.577 0 0 0 0 1906673.868 0 2050312.587 0 0 0 2005456.618 1692753.653 0 0 0 0 0 0 3541216.16 0 0 2534299.054 0 0 6227439.572 0 0 0 0 0 1156899.011 2179104.003 0 1204721.413 1695424.133 0 2213038.613 3436991.824 0 845474.2818 9768857.787 2687408.718 0 0 0 0 0 0 0 1014688.052 0 0 0 0 0 2029986.625 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2430548.39 2264426.065 1656622.286 0 6354295.277 2569527.975 1686223.297 - - - - - 834.6484 51.4 4 834.8232_65.5 13193532.87 10308010.04 10137507.64 9237899.684 12540266.05 12704172.15 14210117.46 12729249.78 12462841.16 12903506.16 12309005.2 16145581.55 13938321.27 15896753.47 13430898.95 14143280.36 13649894 15273714.32 15892667.69 15579859.92 13382329.25 15112141.65 13013092.67 15408479.39 10899541.77 11806170.28 14988926.21 15568006.61 12847577.15 14993133.46 16344940.93 15950419.14 12297337.73 15455963.06 15401835.96 12571082.37 11354246.96 14834668.11 14140109.28 14837152.33 17158983.28 16379538.74 12759785.38 16213728.9 11984437.5 11540087.72 7780038.785 6316635.299 6175818.168 7539848.239 7019990.127 7019685.429 13273822.92 13107484.89 16112718.62 14109928.93 14691109.94 16320118.71 15448633.22 14337066.69 16279517.85 15046295.96 18129945.06 12070887.51 16987982.5 14189977.66 14006816.09 13522101.74 12903163.08 13646726.47 14439526.06 15788933.11 10903801.09 11113697.53 12961242.89 14159225.51 14299821.97 13343700.99 13877265.73 17010858.17 16567086.12 15060122.67 14385678.81 14922634.2 14967131.3 12270375.03 13683988.75 14121517.36 15738625.98 14177418.93 13903429.84 12458802.39 11294914.98 10665906.59 6623052.795 5816533.159 7090849.049 6061569.41 6866968.371 7249376.141 11137850.1 11589510.14 14296890.46 14736780.23 14179336.84 14466319.47 14277641.93 15722483.93 15124629.16 12449533.34 18327252.57 13652217.85 18308905.52 14176573.42 15717596.01 17385318.52 16138438.07 14473535.85 13300399.48 15049773.05 11282407.32 11378972.22 13739913.25 13873747.35 13274366.75 14761335 16601751.5 15718011.54 13927159.31 12156659.66 15014935.68 14144673.93 14421257.08 13624494.53 13247741.93 15288072.44 14290207.55 13276250.88 13648887.66 12822606.47 11671324.57 11888548.18 6642557.173 7372858.266 6482251.567 7175718.98 8480983.982 8133115.402 12658720.89 11485846.74 15020246.51 15188906.56 12838487.04 15284079.2 12777924.9 14628460.97 18894329.76 15095512.11 14313613.89 14030218.08 17340405.84 13845506.1 13911474.8 15633439.11 18112588.18 15388760.52 15719559.2 11460550 11055625.48 14390763.38 14133038.11 16127279.87 13179552.71 13196603.84 12831753.83 16010345.41 15232869.87 14142504.29 13283223.72 13978579.81 13073381.97 12980524.07 15819304.26 13448529.61 13196552.91 12599772.63 11574249.4 7884675.541 8048812.186 8125305.626 10287933.22 C17160;C17161 Fistularin 1;Fistularin 2 M+ACN+Na;M+ACN+Na Multiple NA;NA 834.8232 65.5 4;4 835.019_60.4 0 5368842.161 0 0 0 0 438990.6645 1396903.097 0 2632658.841 741566.4287 3934255.464 0 895762.6367 741336.3391 1074406.555 0 0 783162.9339 1909661.475 863990.2922 2797211.723 0 0 0 0 1822925.957 0 886911.3051 0 1003529.998 718561.2563 716302.0381 515781.6953 889104.1602 0 1010852.681 704385.7153 0 3406860.103 678465.0411 0 1099130.396 846165.6953 0 0 0 0 0 0 0 0 0 0 2409660.376 519061.4846 806437.3945 647644.7528 501448.4131 2497431.315 0 0 1686871.128 1587479.327 934593.4061 0 0 0 0 2033066.292 218812.7211 1688397.341 0 0 1274148.225 1070350.183 0 0 0 549472.0572 916937.6089 94219.25295 1008309.933 1093461.918 832478.2971 1521040.146 526660.4378 554464.745 4185851.596 1790090.89 0 1032397.107 0 0 0 0 0 0 0 0 0 0 377334.9564 0 1349831.465 490971.077 901046.6493 0 1470848.624 0 0 0 0 1264582.987 0 878105.8978 570116.1104 896099.7291 691856.1462 1259876.829 0 0 791726.7956 0 0 1292595.455 0 0 1489612.818 1893087.722 1841493.842 408189.8777 7076188.819 0 1233016.569 795587.8305 1014152.385 750498.078 1426550.622 0 0 1915771.228 0 0 0 0 0 0 0 0 922818.4306 0 0 0 0 0 0 0 0 0 789045.654 1702354.298 1649673.968 1180641.221 0 671652.1525 0 2995909.76 0 0 0 0 0 1129545.312 0 1523195.143 0 0 1229259.677 1639016.606 0 0 0 0 1212200.069 0 1580175.917 0 0 0 1176943.945 C18867 Metosulam 2M+H Unique InChIKey=VGHPMIFEKOFHHQ-UHFFFAOYSA-N 835.019 60.4 4 835.3237_65.5 4634108.52 1945477.584 1712181.056 1902514.025 2207784.818 2359922.727 3555042.122 2337351.531 3707669.727 4073740.481 3885099.827 3121170.653 4007005.652 3071015.868 4031207.791 3039815.838 3393427.948 4051029.372 3236226.131 2930849.768 2788392.906 2608696.21 2819780.229 4333248.494 2644971.913 2999389.797 2558702.643 2601307.515 2557236.415 4002887.113 3570672.981 3922627.437 3080450.795 2626316.7 3992624.154 2240859.686 2437748.229 3189990.191 2486758.905 2770894.203 3032065.277 2688522.472 2365465.201 3463199.214 2737250.778 1672491.786 1774653.618 1956615.955 1588005.775 919365.7392 1557734.866 1924420.583 3046495.747 2405116.555 3273356.204 3340696.735 4049843.816 2945187.126 3248885.752 2300537.918 3868987.879 3740539.448 4123031.178 2813242.326 3516307.382 3256608.827 4310965.322 2436093.441 3013698.91 2917693.346 2943989.938 4064736.464 2750193.047 2096117.526 2951507.587 4197523.01 4677418.498 2565208.254 1722698.139 2328718.416 3868555.807 4058456.382 3435055.649 3163379.903 3428261.56 2880896.155 4004487.404 3056633.535 2819486.747 2685711.386 2746483.59 3128258.245 2106983.883 2699547.137 1252203.322 1220083.772 1591042.173 2727841.211 1997827.789 1825203.956 2190326.3 1714874.533 2574783.206 4533385.781 2326589.937 3262165.401 3711537.853 3918997.02 3055203.083 2530017.993 3195481.045 2805220.488 4029096.296 3629896.945 3183263.5 3738946.946 3692103.698 3860175.699 3046436.246 3103887.131 2110172.207 2061447.873 4561761.713 2834276.044 2518071.998 3039622.486 2781779.841 4087731.858 3863315.691 2825427.146 3120462.917 3112653.222 2435163.605 3801012.328 3714462.246 2785310.001 2543336.661 3855247.874 1613539.483 3507814.374 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5668127.395 9158002.314 21988500.34 9971232.196 19465948.86 20552071.33 13676785.56 14055627.39 16744572.96 12984131.57 28061317.89 20248188.02 19852211.42 5409401.276 13266710.7 1869325.96 5395711.531 4837320.63 6344217.544 3311875.84 11151887.72 5984615.127 5675592.228 17178910.53 7570008.179 7465859.101 20940607.62 8586221.8 16618089.36 21352914.56 18348032.89 16599541.96 14838873.91 7766287.892 7045676.235 14917987.58 15300141.71 19659954.39 7924369.163 12684178.58 13304887.22 10671501.21 8141878.02 17148008.83 19847993.97 27656684.42 18862932.46 12391640.68 34752808.46 16478656.28 13380880.53 8482597.968 8890134.38 8508891.363 26881253.48 16889738.7 17198436.37 15904691.76 13878650.15 15811275.97 17044044.02 14804931.77 19358718.44 6206508.645 6042027.565 2267334.382 4621233.815 2861548.113 9155782.222 4467812.907 4225977.113 25747121.87 14831974.17 7188071.155 23244014.64 19847026.47 19020461.75 9139788.244 18880682.59 31473207.51 12408890.42 9152229.366 7583062.102 26714855.09 11874655.32 14514633.8 7666127.921 23399949.55 25582651.98 4254596.388 4317196.609 12834546.15 15046569.54 19480460.12 8000025.643 7914572.579 7986543.558 9661395.242 15063337.32 17034660.42 14715697.71 34863295.16 7324389.546 8786060.775 23400770.62 14759046.62 11991497.61 18862832.17 15864054.82 12650878.17 26610262.58 7038958.176 0 2283460.791 8207929.448 6585196.351 14023727.08 6577019.517 6945740.541 11065410.13 9044828.068 0 9030353.499 20486913.8 10694496.46 30867848.82 20423613.06 9343740.17 19586413.74 22709779.23 0 10690055.16 10857985.65 10876787.32 34878754.46 19648096.3 6875775.064 6773088.137 12066901.52 21184630.88 10949152.46 8002182.171 10593490.16 18584240.51 14267013.74 11866303.48 9859080.847 48480080.87 10940398.17 11217090.47 11503467.84 11509714.67 11545587.77 11708083.29 9059528.916 9292956.202 5581727.904 7985620.619 4696494.173 9565322.683 C10815 Protoveratrine A M+2Na-H Unique NA 838.4003 55.6 4 838.571_28.3 0 0 0 719901.0966 0 0 0 0 0 0 0 0 3112212.464 0 0 0 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5441293.108 2564506.08 2539786.401 2615080.573 955363.3033 1072307.802 0 1803098.13 2998522.169 4531107.488 3924707.951 4600254.192 3290713.553 4826592.088 8915107.656 1662672.842 0 16916888.29 4586814.483 2108147.198 1747056.527 2630719.474 1583078.168 4194776.401 1248949.737 0 2805512.184 0 0 4709525.747 306602.8036 638654.2416 2962151.314 3295990.47 1160139.657 2506029.432 2871784.249 1813379.68 17605234.12 6299762.464 0 0 17429732.54 18926027.16 2352825.064 4867080.04 4227803.476 0 3089128.793 0 1160147.22 683896.0291 2042034.926 7400996.239 1873781.1 708192.73 1704606.842 3660220.024 833257.1906 2954363.108 0 0 2099495.175 1664291.194 2584234.656 2438703.619 1900918.201 1871414.1 2372971.135 1991844.515 6700567.07 14984290.01 12430311.34 4137858.506 - - - - - 838.6412 49.1 4 838.8369_65.5 57511747.99 52624307.75 51044322.02 50000378.62 74353716.88 70371078.6 76496904.62 62220104.27 62735884.07 61616939.72 60783430.99 70450949.76 59643629.84 62400482.45 63946359.89 61788154.97 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41564319.38 64932053.28 66807182.37 71125310.07 71900054.86 62922288.79 72482866.89 69575075.71 68909959.43 67463514.03 59041494.93 68389830.62 78185972.68 75691211.1 70070271.68 66801576.06 66545288.78 69418853.9 73816920 64067381.04 75693839.98 64509529.17 67904714.37 73357819.29 73319004.93 64304003.02 61029485.74 77834366.13 66777473.54 61017387.03 60774534.39 65866193.94 68069348.85 59449533.61 64657283.85 61957288.92 70836317.8 60952075.36 64465895.84 66572642.39 64576382.34 67578066.2 64976613.12 43193411.98 38821764.04 41881954.37 45822908.34 53557665.44 51088922.13 63586101.66 63768101.01 68639686.97 74042641.99 68157077.46 69919558.46 65330036.54 68170369.11 75920738.66 74566109.53 72713973.84 64732464.94 64410902.76 66770173.76 65076416.51 70738278.03 70770754.46 69334793.68 67893997.07 65176204.43 62843911.34 64143770.32 66458264.34 78648260.82 73142524.95 65796356.73 66030128.95 63560054.47 71843701.45 72112552.4 65545186.81 62344046.16 70535403.03 60695075.34 72239313.13 67873015.95 56674184.19 63666458.92 63212808.8 46797623.36 45077464.68 46751245.71 55372191.35 - - - - - 838.8369 65.5 4 839.0262_60.4 0 2455120.007 0 0 526716.8636 0 3077238.824 1623351.679 0 0 0 0 0 608294.6374 3071835.651 875999.7585 7747641.578 0 0 0 0 0 6516672.878 0 0 1539068.649 0 0 0 0 2190476.347 5847793.689 545929.2411 853700.2304 0 0 0 1915935.663 0 0 536792.335 594108.1259 0 841277.6575 1822354.941 3355917.498 0 0 0 0 0 0 0 0 0 0 1719890.481 0 0 0 0 2662126.365 1284617.402 1246881.226 0 0 0 0 0 2022592.131 0 0 1804864.118 0 1789486.261 0 0 0 0 0 820133.0704 9184250.008 0 803546.6904 946888.4823 0 0 1009063.228 0 872073.8857 0 1003475.307 1433390.273 1115910.962 0 0 0 0 0 0 0 657735.1851 0 194703.8602 0 0 0 4163611.827 4637192.744 0 0 2525564.495 1002076.164 0 0 0 0 0 0 0 0 0 0 0 0 1805362.592 0 0 0 0 697434.4605 267345.0834 0 0 0 0 3944813.153 738977.5974 1835404.184 0 0 0 0 2006400.035 0 0 1142737.808 0 0 2313064.016 0 0 667460.9276 0 0 547340.2716 0 0 0 0 29258.9596 0 0 0 0 0 0 2643402.441 0 0 0 3303602.551 0 0 5080818.131 928405.5007 5987590.14 0 0 0 4050972.321 0 0 0 2050166.924 3988785.465 0 0 0 0 0 - - - - - 839.0262 60.4 4 839.3359_65.5 7345971.73 6101985.223 2782105.411 3554255.81 3469386.184 3334712.838 4219596.479 7245346.339 4702850.73 3215496.593 5320456.04 6383277.087 5760581.639 4603682.353 6260913.646 8021009.245 8461131.194 7435134.612 6190390.211 3891011.008 7222012.604 3484629.516 4092432.921 6661234.874 3334490.425 3580389.102 3752414.326 7509441.366 3346508.774 7113996.698 3548651.319 5648635.676 5720028.018 3674195.184 3580402.931 5026759.39 4907599.997 3472944.402 3670215.188 3900413.992 3595716.56 6256701.635 3217010.267 3563167.104 3559182.884 3342268.721 2520365.692 2611319.014 4086396.857 2721719.677 2360515.157 2590460.784 5609754.042 5369439.613 6093758.045 5193664.291 4914749.516 5565818.888 11067595.52 4472991.097 13629808.55 5481563.101 5963040.133 4291470.446 6360286.91 9264313.326 4933730.526 5292680.96 4013212.747 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3823401.884 6095403.922 6821920.06 6020771.133 5900246.665 4485480.332 7599457.141 3066604.34 4459943.827 6155215.05 8659730.502 5508082.283 4865705.778 5760940.455 5244570.804 3858790.782 4211949.841 8641812.157 7976128.644 5122178.482 4072307.55 3775534.427 6061358.404 7033373.005 3555359.461 4392546.727 6222386.833 4020579.417 6652648.644 4371848.847 2834694.926 4710699.36 5402700.413 1348852.585 1375372.721 1993377.171 3068955.016 C18572 Oxpoconazole fumarate M+H Unique NA 839.3359 65.5 3 839.512_76.8 0 2196402.78 916373.8598 773813.0669 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 614176.0178 988159.469 695486.9269 1005150.27 1172807.123 1241707.553 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1465568.613 1138684.825 1143850.924 261428.4819 1180572.113 955037.3075 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1651804.52 1410085.141 208363.887 676228.6567 1740730.665 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0 0 0 0 0 0 1410010.192 0 1680335.102 0 1313470.822 0 0 0 0 0 3181731.12 2914670.102 0 1368664.366 0 673368.7238 - - - - - 840.8846 65.5 4 841.1218_60.9 849370.7183 0 0 0 0 470969.5956 3945084.881 0 3084933.852 661458.6284 673552.5686 0 564357.7177 832938.9743 2297544.728 584207.0744 0 493235.1737 0 0 1562158.875 991361.0505 725293.5275 0 0 0 0 0 766879.2805 0 721170.0591 748272.5176 543151.4628 0 632489.1607 681491.3758 897362.1864 656040.8714 625151.3804 541474.321 724407.04 722879.7051 819176.8879 908727.1222 0 0 0 0 0 0 0 2488115.936 0 0 0 0 448648.6412 513652.6536 0 0 1576049.843 1961154.316 0 676077.622 802918.8373 0 686021.0051 859148.7332 0 673148.9142 0 2301511.35 0 287925.8514 1242140.03 1042945.233 0 583247.2839 555112.294 1609838.689 1284603.799 696498.778 1108475.323 954246.3031 0 798933.3565 603965.8363 639500.639 0 989377.127 524373.3311 940581.2168 0 1308650.235 0 0 0 0 0 0 0 0 822529.7528 286037.3494 1220487.71 0 0 0 1359966.462 0 0 0 1765233.257 897955.6032 391796.3585 650147.4695 782976.9145 712328.6981 758765.8602 610924.2205 0 0 723461.3368 0 0 725257.8457 2753631.817 412832.557 1209505.751 995732.8336 1482563.11 407304.3486 975875.6051 1087553.46 2136219.232 675856.1439 1608980.737 1026932.311 1446018.216 0 0 990682.4239 0 0 0 0 0 0 0 0 507109.6956 1343936.728 855356.4284 0 694506.5498 1206326.581 2534118.539 0 0 723625.8441 784032.4529 1107953.157 313113.3828 225866.0899 359484.3807 0 795153.5208 0 586861.2125 688366.4397 819924.1966 661116.2297 0 781097.3274 985953.9967 993606.1017 689795.9412 0 0 843249.1989 768852.0646 668428.5605 1571163.928 745334.1425 862789.1503 353143.6731 485216.4818 0 0 0 0 - - - - - 841.1218 60.9 4 841.3885_65.1 0 0 0 0 1681152.958 768821.7342 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1606370.598 0 1569151.671 1116344.612 0 0 0 9890696.228 0 0 0 0 0 0 8138293.797 1886166.896 0 0 0 0 4969471.411 0 1176757.304 1518895.526 1242013.271 0 0 0 2225817.047 2848449.991 1331114.287 958909.884 5841435.335 0 0 0 0 0 0 10192580.22 0 0 0 0 0 3656279.93 0 0 0 0 2041392.076 409097.7526 0 4142769.155 0 0 0 0 0 0 0 0 0 0 0 0 372897.3384 0 0 7379197.41 1964386.679 1211948.436 1054888.445 1043038.772 0 0 1619522.52 0 526274.2111 3358606.655 1816092.43 0 1282496.955 0 0 2913115.73 0 0 0 0 0 0 0 0 0 0 0 0 824108.2558 1409416.515 5750775.588 0 0 0 11932933.77 5458580.062 9420335.213 0 0 0 0 0 4103832.221 0 0 1095174.62 3514247.669 13909510.12 791849.9427 880295.0974 0 2519953.202 2504701.662 1397574.837 0 0 0 980699.2162 8622969.989 1540501.007 5594966.226 0 0 894237.6089 0 0 5423369.968 0 0 6705270.882 6007974.716 7112962.518 7705096.917 0 0 0 0 4410594.521 4428722.374 0 1432093.162 0 2948734.213 11745252.67 456394.2677 0 0 8457323.672 2957476.48 0 0 0 0 0 710374.5745 0 0 8389148.792 0 C08861;C11269;C14636 Diginatin;Diginatigenin 3-O-tridigitoxoside;Virginiamycin S1;Virginiamycin factor S;9alpha-Fluoro-11beta17alpha21-trihydroxypregna-14-diene-320-dione 21-acetate;Isoflupredone acetate;U-6013 M+2Na-H;M+NH4;2M+H Multiple NA;InChIKey=FEPMHVLSLDOMQC-UHFFFAOYNA-N;NA 841.3885 65.1 4;4;4 841.8093_65 3102554.368 5264198.644 2984556.843 2855913.575 5912949.056 3428790.53 0 3215813.642 0 0 0 2670801.12 0 0 0 0 0 0 0 0 0 695198.4738 0 0 0 0 3923675.308 0 0 0 0 0 0 844816.2401 0 0 0 0 0 1113524.228 0 0 0 0 0 1462441.821 1793489.986 2441752.437 3345006.89 3507780.516 2139929.504 1890794.492 0 0 0 0 3055139.784 0 0 0 0 0 0 0 0 0 0 0 0 0 4362858.962 4852522.835 0 0 0 0 0 0 0 0 0 0 7225282.368 0 0 0 0 1833505.402 0 0 0 0 0 0 1640226.464 2285984.418 3800511.521 2494450.853 2139347.063 2042725.217 0 0 0 1797028.477 0 2854409.525 0 0 0 0 3076883.846 0 0 0 0 0 8003388.308 2512032.921 0 0 0 0 0 0 0 8148224.634 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1773318.794 0 2268731.168 1840855.592 2544189.124 2085108.088 1942219.796 1599048.729 0 0 8464416.325 0 1656900.084 0 2276967.408 2160207.481 0 0 6880348.841 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3685037.201 0 0 0 0 3732958.571 0 0 0 0 0 2128386.368 1861224.524 2220381.393 3941362.738 - - - - - 841.8093 65 4 842.3952_55.6 9762093.715 3135391.274 7805620.937 7781467.498 16415983 7736060.693 13384348.85 15263466.13 19716601.32 17899430.24 25816322.51 7833493.18 11663667.72 25745442.78 18151004.45 31342523.98 18494103.07 19995654.68 31032469.75 22950024.06 6772993.545 9470107.344 4831778.23 23754495.55 15686094.71 19580187 16924085.33 14462394.68 17173013.15 21794260.85 7397722.076 11323429.23 18705989.15 16720956.34 7749134.437 11116940.68 24091798.78 16477628.42 9814066.226 11075680.69 33658141.42 21986755.08 8889088.904 8821735.658 7121373.037 11701009.18 2967045.721 3009058.833 2655860.478 4503677.848 6609645.642 7180671.513 8363408.67 5497718.376 26045888.92 14738470.74 14980175.42 7763825.572 16844945.75 23024186.2 15763002.35 12855712.36 26664523.89 26829637.34 27014442.94 20809909.39 10164937.86 7893342.202 11315617.03 19361063.37 7957155.708 17257550.36 4938910.543 10191879.48 16745199.34 9528696.533 21902359.88 6810588.089 16085240.05 24597490.44 28519073.48 25843619.63 21068316.78 17604879.5 17120027.04 17231227.41 15900678.29 12312946.04 15304092.52 22107586.38 11623456.26 19625807.32 18519233.74 6935769.23 4602522.32 5766204.865 3741063.992 3388074.486 6561799.86 6296897.577 6166159.986 8943693.429 10833009.86 19250435.22 9742186.665 19803336.52 14310354.97 18402833.35 11789180.81 16738230.85 20443388.83 24223717.24 18973164.55 10715408.73 21422112.71 10140958.11 9564441.776 15637300 14922407.67 29056845.2 6162339.471 6463711.601 10288390.15 19740205.2 10123412.69 24809398.38 19479765.12 29723572.49 24887054.93 19639011.62 11500153.81 18717604.47 26845968.33 9957130.474 22665145.94 9885008.739 9757991.903 19077933.37 17000903.53 15268314.47 12481934.25 8421869.678 4129201.867 3952352.945 6604656.609 3631681.336 5059440.653 4893451.274 6244643.568 6428668.817 21294599.86 9104998.577 16170262.29 21677064.9 30403941.98 10748911.61 11113394.65 16434841.01 14058028.48 15857254.44 24533841.36 33894517.07 21114365.33 10845585.23 21211318.98 19918094.51 15199938.4 12432297.71 6383483.13 12453752.18 11131797.3 15864678.41 11397954.98 10367175.18 12350507.79 21896302.93 16997829.23 9179886.727 15641424.95 10734865.48 10888575.19 15887727.05 28148454.12 26351752.03 17965607.05 17191905.11 17169016.01 4838042.259 7267288.044 4036665.42 9121670.542 C13891 12-Didodecanoyl-sn-glycero-3-cytidine-5-diphosphate M+H Unique NA 842.3952 55.6 3 842.5924_55.4 2939693.528 0 0 0 4236584.045 4161686.26 1752901.194 4469347.365 6389367.498 9007146.994 7423555.471 10326306.51 4729567.461 2758834 3157559.966 9669919.099 0 3172020.466 8161116.051 5809871.472 4464570.167 4171642.346 0 3779008.811 0 1039330.677 0 5916898.425 4205403.962 0 6690780.608 7304805.966 3084321.529 0 6167963.138 1205076.288 3797873.179 7212464.337 5483012.839 0 0 5138924.475 10561967.48 7451181.078 4772974.4 316238.5074 0 0 0 0 0 0 2016951.188 0 4736151.263 5694325.656 5445121.86 0 4825370.242 9359229.051 1336163.169 0 6582564.376 4869009.695 2240891.47 0 2429919.725 5021051.906 4410945.08 9206073.675 0 3398423.971 0 0 2739835.763 7649328.024 0 1829135.857 3338840.474 3682907.904 7206164.284 4510696.918 3121476.863 2913182.975 1792207.716 4023685.138 7145761.784 1768335.018 0 2750743.243 2120666.656 2263025.938 1379308.709 0 0 0 7974474.909 0 0 0 0 0 5290257.307 1505523.644 12574345.8 0 3051637.496 1782628.971 3988659.21 0 0 5608132.812 2222366.424 7007656.135 5435910.133 3111693.119 2575360.291 5134446.264 5382153.31 3317185.131 0 0 2839077.903 0 7494525.014 3353367.064 3830398.31 992569.9578 3399133.925 2857679.515 6094748.211 3471069.957 6679471.528 2710863.434 5611660.202 2528876.238 5107499.391 3837367.951 8473186.341 0 3002495.682 2798264.283 0 0 0 0 0 0 0 0 4117647.057 3526508.86 0 0 2979055.472 4449709.614 0 0 9819800.265 3059542.487 3535932.872 12209454.87 2183875.149 0 0 3118778.049 3147859.816 0 0 3341551.687 2223378.6 2699461.019 0 3868825.26 6052468.55 4943491.33 4028468.671 0 3581997.3 2303055.885 5863563.237 2559898.28 0 4338733.319 5236269.213 0 4200429.379 0 0 0 0 - - - - - 842.5924 55.4 4 842.6345_51.4 0 0 0 12666913.56 3438971.839 71791.78087 0 4832653.131 0 7482027.23 2351271.701 0 0 97805.19562 118858.2699 0 950788.1069 0 0 0 0 0 582177.2251 0 1299340.199 620316.9355 0 5021532.523 227813.0403 0 0 0 2530343.647 2943735.666 1313446.274 12403865.34 0 11440122.51 0 0 6224575.384 250079.7376 0 12134411.59 2084070.95 7079779.195 7763577.086 0 5995600.321 19244566.31 0 8374919.424 1884079.069 2743566.357 0 6799207.329 2459532.718 5521618.742 0 0 2201365.462 0 2872871.743 1770428.712 2469225.244 3003799.918 0 3284220.593 7242847.735 0 5334804.238 6724173.342 1801304.749 1333396.191 1847549.469 0 6471718.261 1472750.193 2571367.917 2843110.964 1992198.653 0 0 2215076.648 3660773.304 8066305.748 0 6145746.545 0 2397685.36 3409159.578 7056547.31 2904772.664 1674882.136 5430892.234 11249233.18 4197525.776 4900963.657 5447813.717 6893943.425 1208693.098 930820.2044 1363875.89 4675648.495 1964882.434 0 0 2138723.765 0 3806752.626 1564794.15 4678774.538 5139117.031 0 0 2412671.428 1676060.044 1984423.625 7497916.4 5239905.89 1109531.125 3595736.199 0 2167694.663 3171455.453 5678304.188 6628889.051 2176372.447 0 6495011.066 1544071.901 5787771.018 0 0 0 5467137.152 11537228.92 2614997.88 0 3383219.864 5804264.941 2131626.539 0 9230360.087 17778218.84 2152239.184 2179000.374 0 949557.6976 1552413.38 2214569.735 558639.0401 1375993.194 1273777.519 1998410.992 0 2022135.346 8999285.216 0 954426.9597 9436380.163 0 1559446.135 0 0 6895335.269 15587281.74 2612414.084 3138270.603 2679926.783 2293553.054 0 2711821.639 0 2541561.539 0 7049358.286 5355495.2 0 5234652.476 0 7505235.378 6189586.292 4765239.805 4369758.038 1342336.613 1984916.263 1604999.795 13540141.28 12121514.28 2381843.95 - - - - - 842.6345 51.4 4 842.8231_65.4 2024818.003 0 0 0 1243829.492 312068.6914 5160089.357 1712698.343 0 0 0 0 0 0 0 0 4050967.3 0 0 0 0 0 2729124.552 0 0 0 1638934.778 0 1200223 1162410.714 1123217.212 0 2130613.012 2771035.989 0 0 4150685.837 0 0 0 0 0 1291979.533 903620.8396 718290.8236 938258.8978 0 0 0 0 0 0 0 1151364.826 1863947.645 2764517.8 1443118.985 3058572.492 2275186.652 0 0 1741487.32 0 2889074.643 0 0 0 0 3500653.759 2077040.446 0 1554217.084 451014.1759 1219735.887 3320736.215 3408804.852 3083130.384 2363145.278 2283488.412 970100.1002 3691688.485 521701.3257 0 1233096.343 5241235.354 1794129.536 3013872.248 0 950387.8709 1382563.653 0 0 1609938.476 481363.8673 0 0 0 0 0 2081167.205 1239773.497 1020893.47 4059942.101 0 0 0 2030544.393 3255465.951 4071858.749 1616319.995 1582311.539 2025206.445 4000760.742 1686177.865 2547900.489 2670565.5 2518336.756 2092560.021 0 0 1055880.3 655809.5398 2564978.935 3031529.755 1279451.415 0 3365591.936 1683855.88 1997362.952 1207228.754 783318.8459 848289.3075 687241.7936 0 3503371.252 0 0 1224868.448 1858136.091 1908447.56 913637.7846 967004.6348 0 1043424.268 0 0 0 0 896664.4019 1448162.612 2061212.505 2410490.431 1844490.102 886603.288 2194867.391 2007926.016 0 7021174.147 4587919.5 2146464.01 1725420.68 1784535.721 866194.1846 1854012.506 0 2191301.75 0 998848.2807 1239563.439 2252862.766 0 3093641.784 1947004.412 1466293.412 1323593.103 2253944.771 1355766.398 2235296.22 2087953.176 1788351.887 1794808.062 1962490.782 0 0 1768658.99 1094907.398 1432742.393 0 0 0 1593468.545 - - - - - 842.8231 65.4 4 842.9388_65 0 0 1733551.473 2051430.902 4638199.22 4209856.128 7668131.176 1794552.384 2913025.159 1654745.954 2257845.524 8763215.034 2315944.748 2982996.473 2380134.676 2507389.335 738733.6106 1899949.458 0 1845398.948 2621201.023 3094215.629 3244165.74 2765019.899 3979750.654 2426133.717 2414364.513 2068969.349 1228126.513 2109406.562 2986089.988 2306335.523 2193422.746 2823166.217 2675832.761 0 1651560.875 1961184.368 2756365.541 2794150.655 2229174.726 2944441.427 2589259.324 2587785.753 3414958.183 3839245.837 0 1124213.512 0 1495364.487 3840138.757 4754738.991 2483163.603 2728279.831 0 2313218.652 0 1742859.071 0 1787231.347 0 2690571.804 0 0 4532049.596 0 0 2336019.737 0 1520644.818 0 1601612.931 3025075.876 2811300.33 0 0 7339570.468 1546014.508 2043319.456 1746812.268 4586601.768 0 0 0 2313728.505 6896555.259 0 1874063.557 1862528.975 2828969.73 2719477.2 2397527.897 2923343.93 2628387.442 3542409.001 3651159.031 1296427.423 756250.4297 1403362.416 4233369.513 3140912.246 1339666.231 0 2048687.928 0 0 2895173.408 4701458.611 0 3367513.685 2317282.506 1645070.707 3190174.721 0 2410662.771 2538792.545 3622483.982 1915195.517 2118178.108 0 2699018.354 3580697.819 1898808.251 0 6827082.633 0 2156690.941 3428740.615 3314421.482 0 0 2844230.491 3130944.723 2060879.441 2715769.234 1741798.203 1564641.582 0 2233225.54 2516689.202 3481400.123 1567391.982 3189740.954 2680174.685 2138837.437 0 1496512.619 6089755.299 1907789.609 1725748.785 1745250.189 697841.9335 1860564.065 2293270.433 2112820.684 2563324.211 0 2944465.837 1478399.631 0 2423047.74 1865738.885 3712308.348 2221812.204 1032140.962 2196020.511 2550006.825 2802635.577 1973216.141 3413188.623 3956352.486 5320261.865 2155276.356 2232992.246 2451213.928 2844280.236 2596767.016 4259036.005 3663812.403 2173436.327 2113207.733 2747624.685 2444430.88 0 2506944.478 2874929.429 2983690.882 1293093.315 0 5652876.597 1770742.832 - - - - - 842.9388 65 4 843.1329_60.8 1678061.33 0 0 0 1088647.337 541386.1667 0 0 0 690537.9802 0 0 0 0 0 0 636314.1484 784219.111 1658822.11 0 2605341.177 824334.3388 294638.7347 559222.0891 1089663.693 810916.119 564148.5206 0 648949.9749 0 812296.8873 0 773253.1572 757253.3227 876583.9114 0 1426224.875 792149.7062 823406.5268 0 740951.3074 947093.2159 0 681996.4061 545542.9664 1064984.428 0 0 0 0 0 0 540475.7965 564090.3531 460224.4489 0 3129774.608 711340.6814 0 3563772.428 0 0 663222.3816 669965.4453 954072.5308 698986.3394 0 1830671.327 0 557255.4502 0 850782.1259 0 598538.463 0 892086.6575 0 1427091.714 726977.9184 0 1802410.251 657396.9401 0 1001994.087 781408.1378 681419.585 492529.6469 404041.3455 636229.3764 761465.2233 637890.9337 836971.1674 915036.4374 1051452.444 0 0 0 0 0 0 273553.8427 321300.6941 0 363116.2023 620502.0479 676150.8575 0 950657.5117 412967.3479 0 0 0 1443712.437 754465.4555 633430.9531 2466015.022 1339214.173 0 1168626.841 0 337551.6823 929444.9084 839423.4154 419969.3323 0 721954.8352 0 1161955.738 860448.6666 1781697.09 1124851.573 1457458.696 829998.1156 946965.549 939040.0714 4725433.682 627762.144 1213602.208 987834.4465 1246272.238 928963.2606 427252.7469 0 0 0 0 0 0 1413414.375 0 871712.5703 482422.6299 0 4195279.937 533852.3009 1149417.494 0 0 1549513.181 0 1117505.502 1001115.616 807960.9592 0 0 1134812.56 816428.2849 793079.8116 0 1365591.505 899948.5938 1650490.335 0 2375110.424 949153.2156 1324268.115 872832.5385 0 1082803.895 809481.2759 1242231.707 944234.288 644304.5232 0 684326.5512 374169.5762 415302.8691 0 0 0 0 - - - - - 843.1329 60.8 4 843.5971_47 0 0 0 0 0 0 0 0 0 0 3849680.61 0 0 0 0 0 0 828660.9283 1504966.736 0 0 0 0 0 0 0 0 0 0 0 0 2762222.911 0 0 0 0 0 0 1178940.189 0 1383836.403 0 0 3293924.93 0 556850.204 512916.5609 545192.8151 606344.0404 5319283.988 113467.1238 4910952.802 0 0 4730889.304 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2644755.783 0 0 0 3520383.693 0 0 0 0 0 0 0 0 0 811162.9146 1895086.342 4289611.32 0 0 0 0 774456.3782 0 0 2699842.358 0 0 0 0 2315483.483 0 0 0 0 1731007.871 0 0 0 0 0 0 0 0 1227444.048 0 0 0 0 3110456.451 0 2477213.011 0 0 0 945834.5114 568318.4444 828637.3088 829805.2627 5130967.048 0 0 0 232646.5163 0 379865.9153 478531.7438 99207.32159 0 0 0 0 0 0 0 0 0 0 0 0 0 3404724.703 1927828.303 5783222.24 5288902.679 0 0 0 0 3350783.679 0 0 3923572.701 0 0 0 0 0 0 0 578296.6944 0 0 0 830227.1373 0 0 0 3211516.263 7316990.655 0 C20529;C20530 1415-Epoxyemindole SB;Paspaline 2M+H;2M+H Multiple NA;NA 843.5971 47 4;4 844.132_60.8 0 0 0 0 795439.7145 847050.1647 0 0 0 0 0 0 0 0 0 0 671824.5213 566266.3413 669489.9297 0 5169746.739 941566.2879 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6367198.432 12510405.45 15786089.42 15456172.12 13545144.48 11339026.55 19862127.51 13038373.03 11976719.57 18608538.51 14890674.04 9317946.911 18577214.09 15639947.39 15839952.21 6751015.88 13777006.11 1920892.474 4023412.857 3612243.702 2342893.336 3971675.875 5705225.734 7495176.274 7573416.981 15219982.91 17728471.32 11589922.75 8888244.979 14858771.23 10772017.19 14127569.96 13061352.18 9479011.38 5635837.636 18713427.17 12387673.72 7926738.783 11872915.27 14108280 15305237.71 14434793.17 19316428.56 5524336.389 11013242.49 11261169.02 13485875.33 14477704.82 21211809.3 25315335.93 18486463.76 14893484.6 9051322.468 13340221.78 6012518.061 16329759.24 11893182.08 10299563.62 12160495.17 13488445.09 12075572.93 12623173.53 9239383.076 5347397.555 5516726.676 5181878.122 5177740.712 3202233.56 5773784.012 5690810.266 7184186.649 6927058.053 5194389.297 12042440.44 16403016.28 6464331.582 11293083.15 10642872.22 14376543.02 11314783.41 13829798.92 7027761.878 10573520.38 8729836.349 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2809188.12 1767765.495 2220343.966 0 0 0 1625357.813 C13880 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine M+2ACN+H Unique NA 844.5887 57.4 4 844.7787_63.9 0 1669100.248 968408.404 1896294.84 861877.5634 443561.1788 3472004.314 0 0 0 0 0 2087341.056 0 0 739584.762 0 0 2768039.287 4819094.336 2320757.165 0 1008666.946 1869841.708 1092688.584 3165034.156 2980133.88 0 2644855.14 0 0 0 2416386.18 0 1336222.406 0 0 2502321.442 0 0 0 717562.9984 0 2512108.672 897086.8613 712355.6394 764967.8816 814005.7929 1360180.003 1092080.415 955464.7839 842272.9756 603936.0316 378000.5217 1659515.659 2476398.897 3208075.749 0 0 0 0 2689178.248 2547560.298 3229289.516 0 3090927.821 3679232.347 2181656.67 2839661.172 0 0 0 2361094.006 2514900.603 0 1895400.577 0 0 0 1250892.286 0 0 0 0 0 0 3834858.523 0 3107556.529 2697258.574 0 0 1173704.164 1884237.624 844425.9562 656964.076 976814.682 1121916.943 825924.9174 811637.2744 1112600.515 1653879.355 0 1685249.635 0 1503007.838 0 0 0 0 0 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0 0 0 0 0 2238403.506 0 0 0 14589235.77 0 0 0 0 0 2933553.164 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1254583.554 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1596167.233 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 780149.6457 0 0 0 0 6236195.472 0 0 0 0 0 0 1354765.2 0 0 0 0 0 0 0 1458158.709 6308291.039 1224179.05 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C15732 Chivosazole E M+Na Unique NA 846.4318 55.1 4 846.5382_46.4 14603035.77 8817283.964 9023961.64 7608864.422 0 0 0 0 0 0 2338957.979 0 0 0 0 0 0 283403.4191 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8918873.94 8617110.477 11842402.62 7140061.221 10962814.26 11466595.99 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13731953.71 12252439.44 8300612.316 10809052.87 9157440.753 10573945.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10732817.64 10968516.72 13423101.5 12704691.08 11425381.51 10463416.93 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1123797.212 1121271.632 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9558247.495 9984305.432 12766940.44 15687965.52 C11312 Oligomycin B M+ACN+H Unique NA 846.5382 46.4 4 846.587_57.2 0 0 0 0 3536879.425 4124658.534 2823454.493 3118625.47 3705002.273 5988615.053 5565701.02 3942584.584 3052151.882 3521782.227 3351918.946 4751718.645 2948193.623 977129.632 5601473.269 3477326.237 4265205.353 490147.8666 1751325.557 4054056.46 4360568.387 3594143.906 0 4904485.595 4290770.547 3423180.592 2976991.317 3273962.732 0 2834781.75 3793823.121 3763713.131 4146036.232 3679203.154 2518659.843 3642973.885 3283315.133 4686999.932 4788137.519 4686466.846 3446262.121 4050945.84 0 0 0 0 0 0 2123069.466 3076756.929 3423955.957 4079388.65 4119061.264 0 4042156.467 5930977.706 0 2578703.368 6171890.239 3043763.26 2500682.779 0 3011883.718 3176083.66 5593967.251 3517062.624 1516060.994 0 1824134.071 278485.1059 3508043.927 5521206.112 0 2729712.249 3450501.163 0 3134239.369 0 4771228.538 6612629.437 0 6334118.615 2773434.082 3415158.172 2780314.177 5296423.06 3196430.02 3146295.292 4680208.261 3911510.171 0 0 0 0 0 0 0 805873.57 4464897.258 438910.2672 1923334.215 3484101.99 3425205.049 2996900.141 4091960.615 0 0 3496820.021 3457350.548 4933203.917 2520168.929 0 1595181.925 3876043.823 4981892.219 4210055.793 2370417.184 1144590.507 3615307.424 0 0 4695188.443 0 0 4818417.993 3546000.723 5583343.86 3411289.152 6188727.769 3419308.188 6934111.353 2999589.272 3998995.194 2965620.966 6327497.599 2331046.538 3697205.01 2899214.342 0 0 0 0 0 0 0 1348297.783 3295482.641 0 0 3124943.622 2534128.8 3458127.623 3475737.586 3350175.835 3880144.502 4300912.04 5621056.051 6336752.8 3958408.492 1676375.731 3284709.706 2176412.551 3236851.722 1560354.343 1913360.109 4798526.142 4513057.089 2937477.089 0 3978007.219 2995350.808 6371296.742 3193369.258 2088893.259 7782100.366 4840754.821 4498697.35 4109025.945 0 5854966.372 4597396.058 3362336.096 3636782.507 0 0 0 0 - - - - - 846.587 57.2 4 846.6316_40.3 0 975501.644 4986462.795 0 0 0 0 0 0 0 0 0 0 3626027.594 0 0 0 4109238.811 0 0 0 5243257.284 0 6864264.604 0 0 0 0 0 0 4934844.957 3323900.334 4510869.525 0 0 0 0 0 0 0 0 0 0 0 0 0 3595626.796 754260.9233 260031.4493 816690.529 2240044.897 1013625.913 0 0 0 0 0 0 0 0 6918079.28 2814756.083 0 0 2123512.552 0 0 0 0 0 0 0 0 2602341.295 720590.534 0 5281698.374 0 0 0 0 5019302.798 7571724.786 0 0 0 0 4687472.563 0 0 0 0 5487423.019 3322932.756 1176932.724 2328183.728 905937.3669 445669.8435 2193312.331 692067.2116 0 0 0 4419262.927 0 0 0 4736322.982 0 0 0 0 0 0 0 0 5489810.714 0 0 0 0 0 7045238.517 7042081.681 2532679.455 0 4200845.13 0 0 0 0 0 0 0 0 0 0 0 0 5608542.801 0 4180709.665 365524.6286 0 1327924.905 899745.5709 0 0 2896276.668 0 0 0 0 0 0 3874250.968 0 0 8560486.822 0 0 0 0 1811595.956 1300583.816 0 0 0 0 0 3941843.182 0 0 0 0 0 0 0 0 0 0 0 4411829.839 0 0 0 0 1080541.671 1823662.98 1157109.989 0 - - - - - 846.6316 40.3 4 846.8231_64.9 1616080.335 9432504.024 5328689.897 4595509.923 1657802.885 1181777.817 2483201.612 1725960.374 0 0 0 0 0 0 0 0 0 994624.4034 0 2285769.117 995456.7661 2086648.818 1701987.484 1954724.324 0 767154.5205 2770950.316 3669814.515 1579564.73 0 0 0 761123.5144 0 1881783.74 0 0 2037662.408 1741640.596 0 0 0 2256410.706 3222315.636 1697754.044 1026733.059 2947213.357 3367843.455 4060225.133 5374942.623 3190041.063 2704306.759 1108935.121 371012.8511 2277210.322 2953489.558 1672368.587 0 2610238.311 0 0 0 2021438.662 0 2209934.311 5303680.94 2293590.003 3257329.841 1913609.954 0 8212009.495 1356507.09 430305.4815 2922726.587 3246302.993 2611850.235 0 0 1324381.335 1051982.679 0 437989.7495 0 2024737.47 0 0 0 1140549.832 2530401.043 0 3284826.469 0 436445.3087 1758720.85 2587457.444 2614084.64 4236104.996 4319662.941 2606070.015 2697428.177 539230.6156 947976.3511 1325180.7 1654712.14 3980674.866 1579421.478 2530131.933 0 7297696.734 0 0 1513556.637 2402978.415 0 0 3512160.412 1903720.713 1410056.365 0 2796905.827 882756.0565 3296306.105 4729987.231 933366.383 0 0 0 2119329.144 5467248.013 1690974.659 1994696.97 0 0 1894689.251 0 995139.7872 2584923.265 2483360.142 1947046.413 4218063.895 1440726.01 0 3131683.999 2851828.878 3683550.167 4183651.144 2813758.059 2911750.592 742443.4838 528876.5249 2696959.411 0 993439.5549 1350829.412 2201831.145 2262307.327 6679843.776 0 0 0 0 0 4592116.799 0 0 0 0 1967942.915 571189.3593 2012285.695 0 0 1635704.144 0 0 2956035.351 1583553.293 0 451097.655 445459.6473 0 0 0 1532162.9 0 1297308.46 2835804.353 3303703.44 3171204.704 6002192.777 435907.008 - - - - - 846.8231 64.9 4 847.2189_102.2 0 0 0 0 204443.8917 0 0 0 0 263376.5895 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 421881.6218 0 0 0 0 0 0 0 0 0 519627.0345 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333813.5887 0 0 0 0 0 0 0 2786840.054 0 0 0 0 0 0 342532.1548 0 0 299565.4925 543711.6666 330200.8246 0 0 0 0 0 0 535136.9684 517002.2979 517866.6866 0 0 0 0 0 2037029.942 0 0 581640.8533 0 3872459.734 0 0 0 615001.0322 0 0 527230.9354 493228.769 0 518880.1 0 0 0 0 0 0 616037.39 0 0 624979.7807 0 467535.6383 514573.8313 604205.8283 614483.762 520446.6767 637915.8517 625375.0597 0 0 0 0 0 0 829435.8625 804743.0579 0 0 0 0 980173.9583 1117354.469 0 0 0 0 0 0 0 0 0 0 0 1254828.064 845015.2818 0 0 0 0 0 1116665.895 966472.1001 0 0 969414.5543 817617.6188 907779.9015 912678.6109 840280.0141 1287695.978 0 776801.0939 824306.6196 0 0 0 0 C07568 Ziprasidone 2M+Na Unique InChIKey=MVWVFYHBGMAFLY-UHFFFAOYSA-N 847.2189 102.2 4 847.5431_47.5 3178398.96 4161236.554 3066741.794 2341907.001 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4319549.475 2704391.539 4971100.672 1422984.514 3812672.794 4049797.043 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4443711.782 2792764.551 2214422.278 1754277.629 1226447.887 2142373.672 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5212904.884 2330721.07 5902011.057 4527037.159 2862520.867 2365616.607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2255788.255 1622892.501 2725026.868 4725537.392 - - - - - 847.5431 47.5 4 848.3847_55.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 899729.0366 0 0 0 0 0 0 0 3908283.121 0 0 0 0 0 0 0 0 0 0 0 786030.2089 0 0 0 0 0 0 964861.9266 0 0 0 0 0 0 1234966.188 0 1275395.079 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 640869.2642 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 848.3847 55.6 4 848.4301_55.6 6880888.894 5160289.615 5722624.2 5406161.76 7501802.678 6319943.476 6094822.607 10231239.92 11711967.49 13635799.77 13284573.35 7896809.802 11997435.88 8680563.149 11565305.65 13452930.7 7744137.591 11137288.26 10221083.68 12201892.88 9076460.135 8335683.869 5113139.184 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13205410.04 10292052.25 7927425.802 13335652.37 9526912.797 16093468.14 10290562.7 11714260.65 7532045.278 10821969.95 7888948.455 8457234.187 13615071.69 4587945.73 3815180.334 11672420.78 9984064.665 10420205 7903850.007 14091848.16 10490785.3 12069868.83 7793470.28 14005277.89 11961080.61 13666572.27 11078883.17 9438220.849 11454985.41 10417945.27 8138072.272 8531681.11 10973805.13 4402289.062 11072424.54 4194223.237 4557650.899 5403105.906 5114474.747 4994215.846 3666056.245 6377501.493 6873521.23 8165611.02 10359811.89 10051770.99 7501337.778 8441394.143 13452233.93 8989623.477 10090657.58 9582093.61 9869407.498 15267451.73 13741051.42 13712914.32 10022904.42 10706753.32 9753570.07 11811929.18 4704866.444 6726225.511 8338815.059 10917390.73 12559717.06 9213879.319 8596183.538 11641054.3 16117086 15028016.7 7534381.826 11686566.5 8466758.04 10330876.02 10894103.42 12529340.83 11785695.07 6465217.543 9866841.851 6822723.776 4820225.18 3721766.367 4804738.418 6118257.898 - - - - - 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5526784.928 4070587.276 5329279.384 0 2893921.842 0 0 0 3517478.532 3296341.505 5451390.932 3185458.449 3302474.027 3512292.67 3558751.901 0 0 0 0 0 0 0 0 7408417.623 0 4564912.14 0 5861577.878 3903714.914 5310290.697 17598363.53 3988382.173 0 3067997.122 4461405.696 3154202.548 4127539.02 5707219.48 0 0 0 2942043.462 3707823.28 0 5925357.947 0 0 6719219.157 3269917.778 2878536.87 0 3429591.561 4350604.175 4130220.508 5638621.567 6163056.295 0 0 4096335.296 0 5378203.664 0 2429708.449 0 0 0 0 0 0 0 3594694.103 0 0 3855242.857 0 4534851.147 3145703.357 14566407.24 3872182.525 0 0 0 6241498.707 4614922.078 4107502.563 0 5351056.149 0 0 0 4643878.163 3113685.458 0 0 0 5715255.489 6796539.579 3614968.951 0 8540996.863 3783678.452 4677589.106 0 3940997.238 3715673.872 3565785.523 3559055.873 3563644.525 0 0 0 0 - - - - - 848.6115 57.3 4 848.6278_26.4 0 0 0 0 0 0 0 1397475.596 3551500.971 2594706.555 2870326.506 3646225.612 7507262.087 3676862.661 3178846.63 3634973.994 2434439.514 3084029.52 5729407.331 2900518.323 2736371.924 2156310.511 0 4188843.497 0 0 2542801.794 7003350.809 1963838.116 17293435.5 4919924.075 2443347.033 0 0 4102959.245 0 2891306.495 0 1950475.662 3645237.716 3439709.919 2936619.101 1932515.913 0 0 0 0 0 0 0 0 0 0 0 4914155.891 0 0 3196672.93 4105448.333 3436614.331 4334540.829 3243790.406 6760428.59 0 1700082.683 7656191.56 4427796.845 2682128.069 3385284.815 3746512.587 0 6303886.826 0 0 3100458.017 6122821.045 6197570.762 0 4576607.61 2266617.046 3442732.042 5128876.397 6961216.812 4898085.031 6023518.451 3628551.389 2861029.174 1635385.929 2216966.61 0 1456003.817 4596547.752 0 0 0 0 0 0 0 0 0 0 4185353.104 8106471.307 3343436.766 2079703.839 5921626.341 7890237.353 8450768.758 5510531.612 2536662.168 1708704.657 3278170.294 3130913.55 3547208.651 3988864.5 3882319.942 4879904.769 4741065.557 3769975.728 0 0 3225523.443 3434142.096 2745418.347 2242314.468 0 3029066.439 4455813.447 4980434.707 1632141.965 3811078.903 5664935.67 8289167.762 2724011.565 0 2208336.354 3895798.096 5566204.021 5252200.206 0 0 0 0 0 0 0 0 0 0 4269339.892 2445053.257 1923558.944 2918862.187 5440600.998 1554605.89 0 0 4286762.41 2617455.94 3359094.185 0 0 3269963.963 5639634.916 4210290.766 3328170.271 3835748.462 0 3455313.113 3113442.775 8720117.232 2325541.487 3537298.493 3438285.942 5886752.503 2578006.011 13062145.91 4422523.488 4024691.952 3269863.857 4242931.591 2011501.522 2814451.911 0 0 0 1827136.06 0 0 0 - - - - - 848.6278 26.4 4 848.6467_53.8 429277.1404 0 0 745435.2678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4435008.822 0 0 0 3020902.046 4369483.702 0 0 0 0 0 0 0 0 0 0 0 0 0 871226.4961 1770556.234 2880441.596 0 2147743.649 3685771.739 0 0 0 0 0 0 0 0 904117.379 0 0 0 0 0 0 2351701.074 2278322.712 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 621816.8491 732095.1504 0 404176.5127 0 2816356.756 1272947.948 2187363.97 0 0 0 0 0 1342079.348 0 0 0 0 0 0 0 0 0 0 0 0 2431627.629 2995196.47 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 443117.9256 0 771768.8993 661838.2833 0 2106132.587 2645016.653 0 2622736.189 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2675174.202 2499012.345 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 773029.5042 548289.2642 466134.4557 707970.6774 - - - - - 848.6467 53.8 4 848.7792_62.9 0 0 0 0 0 0 0 1655344.582 0 1693548.418 4202998.901 3051069.494 0 2734715.352 0 3129515.926 0 0 2102851.767 1423785.384 882078.4724 0 2651980.847 0 1219953.923 0 2799707.866 1221981.143 3349695.527 0 0 873407.501 0 3170727.371 3826688.164 1071080.101 2437217.094 0 1554062.065 0 0 0 3159872.748 884004.3152 0 0 0 0 0 0 0 0 0 0 3469322.88 398770.4988 0 0 0 1513800.854 0 3463596.4 0 0 0 0 2138673.342 0 1222968.962 1239645.422 0 0 0 0 0 1236352.27 0 1653142.282 1841602.597 0 1637753.111 2885990.12 4851762.92 0 0 3482503.509 0 0 351564.3512 0 0 0 0 0 0 0 0 0 0 0 0 0 875391.6614 0 0 0 0 0 0 0 0 1835852.696 0 0 0 0 0 0 2387076.407 0 0 0 0 0 0 2371969.856 0 0 2485116.449 0 2244435.442 0 0 0 1947632.327 0 1970136.088 0 869967.5225 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1604280.77 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2586823.5 0 0 0 0 0 0 610342.395 - - - - - 848.7792 62.9 4 849.5564_46.1 7482171.466 6439894.767 7034389.113 2577321.552 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8596939.938 1885160.986 8235858.894 8380690.535 2682220.329 5542541.941 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10254657.67 0 0 0 0 0 0 0 0 2920035.384 8963179.279 5620031.855 8503645.984 8352380.199 3017309.108 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3374576.707 2979208.428 3348134.506 3094145.54 3226441.254 4428751.811 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9977503.71 8806615.604 3598739.817 3329270.906 C13763 Devapamil 2M+H Unique NA 849.5564 46.1 4 849.6325_25.8 0 0 0 0 964085.3236 0 0 602902.584 2982012.639 0 1361275.732 0 3889411.794 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3634899.818 0 0 0 0 0 0 0 2486571.759 0 1196086.192 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4037138.544 0 0 4279092.761 0 0 0 0 0 0 0 0 0 2014841.906 1965369.474 0 0 0 0 0 2490669.47 2181367.428 0 0 0 2541882.719 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2233675.599 0 0 0 4029215.331 4026687.3 2307167.461 1071318.177 0 0 786039.2789 1317091.641 0 0 1740821.893 780899.8178 0 0 0 1820362.496 0 0 0 0 2220206.667 1605388.732 0 0 0 2347515.571 4534772.322 0 0 2115107.176 1668455.338 2945068.762 0 0 0 0 0 0 0 0 0 0 0 2032075.275 0 0 0 1984277.913 0 0 0 3144720.346 0 0 0 0 0 2396680.114 0 1566925.791 0 0 0 0 2231330.552 1983893.564 0 0 0 0 2109533.744 0 0 1684985.685 2345102.765 0 0 0 0 0 0 0 0 0 - - - - - 849.6325 25.8 4 849.6527_34.3 0 1023024.507 0 877444.8065 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2435249.501 0 0 0 0 0 0 0 0 0 0 0 0 0 1633653.236 0 0 0 0 0 0 0 2258099.688 0 0 606460.7701 0 408379.2813 1441123.258 2182836.542 1305674.863 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280570.7315 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1173920.433 863634.4148 1139204.87 1835835.982 195058.3679 1442006.164 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4224030.226 1106692.77 629815.5454 1234698.276 680067.133 536233.6753 627356.516 0 0 0 0 0 0 0 0 0 0 0 0 0 8868947.997 0 0 2118984.717 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 789867.1086 1336733.994 877744.6179 668861.1653 C10822 Solasodine 2M+Na Unique InChIKey=KWVISVAMQJWJSZ-UHFFFAOYSA-N 849.6527 34.3 4 850.248_26.8 1484022.023 0 2832066.181 0 1220359.371 3048707.371 6114342.435 0 0 0 0 0 0 0 0 0 6849228.996 3345855.285 0 0 0 2630636.404 617832.954 13855059.75 1535721.401 4195619.014 0 0 0 0 0 549185.9537 0 2340499.249 0 0 1236987.525 0 1268593.778 1865094.97 3235604.591 0 0 0 929654.6774 1474436.113 0 0 1668007.335 0 0 0 1025277.854 746299.1129 4335254.851 2882029.42 1159215.676 1333851.856 0 0 0 2384620.265 0 0 2542792.424 0 4763919.805 0 0 0 0 6560766.402 637115.7096 830539.0481 1591786.269 3056994.466 1463139.855 0 2791951.606 0 9368459.138 610264.0259 4751406.323 5017031.888 4549950.362 0 5202473.805 2595328.806 8605185.94 12040563.42 2314374.895 349032.2795 387144.9946 1877052.078 0 0 0 0 0 0 696816.1027 1197397.64 0 0 3980033.11 0 7318765.963 3121868.019 0 0 3017506.949 826998.9068 0 0 0 0 0 0 0 4716594.413 3436307.935 5241584.955 0 5349409.739 2418569.494 0 6695784.593 0 5845845.589 0 878073.1723 3699305.892 0 1869863.502 4410547.928 5562525.832 1547915.083 3243085.148 0 1829603.519 941707.8367 1005529.823 4019122.26 1579615.303 2993172.787 0 0 0 96614.88372 1379431.892 0 3805707.659 7324981.978 261123.2421 1110857.984 1088095.161 0 0 0 9543356.052 1901019.063 3787630.372 0 0 0 0 1239635.102 7841670.072 7858088.183 0 0 616200.4206 1005449.932 9205713.117 0 10996516.41 0 0 0 0 0 2840489.924 0 1917861.609 0 553266.9741 334465.4914 0 7818570.52 1808521.47 2293937.097 - - - - - 850.248 26.8 4 850.4278_55.7 7035703.081 2601587.354 2674801.379 4332947.531 4515966.882 3216466.408 5319162.746 3010003.652 8969067.493 2404923.564 8876124.509 6852148.649 8793766.957 9272817.919 8426974.991 8351485.164 7373793.907 8658507.445 10260316.74 8487644.088 1722348.202 10827774.79 4754303.029 8568805.783 4421092.564 10512669.06 4021638.073 10973751.65 8552385.143 12909840.09 9119214.732 5148638.817 9207802.06 8107281.792 5366655.784 13537784.92 4110991.116 5655241.901 7562417.833 3332974.932 8940165.363 12356586.16 7818168.894 12682173.86 7586908.576 3577341.347 6694749.197 3703341.423 6125184.02 4254329.517 1926812.726 2022979.411 4891481.869 2853121.089 11194704.07 5767985.697 4696369.596 7489914.987 12884523.82 9606521.844 9999646.828 11492035.53 11086520.01 13231402.02 3493013.657 6730209.227 3140225.021 5671170.932 7295502.147 6377186.419 5619382.444 7833148.476 5220369.628 5530088.891 3403865.263 7008048.328 3846927.959 9878598.073 7709990.81 7746006.629 8649717.805 4817603.566 7328226.558 12918738.84 9084209.627 7382446.455 8081517.943 8736093.803 9327574.537 5129381.756 7380918.864 11733891 3164398.756 8047006.777 3337090.497 5308525.875 6310849.869 3040210.418 4128093.318 2273642.284 3719120.17 2495370.264 6745787.956 5366416.825 8332352.129 8981384.602 3062546.664 9941642.958 7899725.142 6867481.437 6084854.348 10496798.79 11674051.18 10281747.48 4184318.648 5569068.884 11502366.16 9066993.242 12143870.03 11026208.92 1706335.057 3418867.55 9036563.314 7258603.401 6658276.626 8642171.705 7195195.347 7315847.388 10041580.8 9770060.811 8058360.917 5249258.457 12320296.24 9792513.731 6846531.132 7173279.198 8555856.459 8666432.733 3012313.152 6070689.453 5972141.69 7903720.378 6081060.359 3395878.549 4463061.062 3241921.514 5935926.045 2010251.981 4066245.886 6258455.318 7050791.623 5925277.158 6466009.087 5489400.695 5230808.328 8221286.902 9873247.851 15240069.19 7470031.153 4898645.368 7797564.147 11980017.02 9862882.276 6554271.57 6827111.245 8354450.653 10079602.99 2452912.305 6259327.047 10355832.24 3840907.046 11723063.87 5047206.382 7749547.177 7226116.873 7517139.346 10081558.93 5496073.775 16211962.81 4981624.451 5186897.924 6478620.452 8432931.619 3601174.156 9127397.18 6901881.192 6733426.25 7175953.273 4954873.291 1849850.355 5457390.108 - - - - - 850.4278 55.7 4 850.5907_32.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4472109.776 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5068604.909 0 1105354.528 6483979.86 0 1528065.298 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6072260.602 1453365.115 1449782.283 0 2061330.021 2174279.171 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1962837.306 2059344.878 2137470.823 0 0 2833908.496 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 852111.2756 0 0 0 0 0 1325368.24 1307848.119 0 0 - - - - - 850.5907 32.8 4 850.6066_40.6 7390403.487 0 0 0 7762484.381 7716397.892 7754410.312 11979185.56 8172072.82 12636447.96 10196870.79 11615068.49 25731502.54 12036330.8 16291171.41 15747296.25 7304224.726 10452792.37 20134607.21 8513027.131 18289502.05 18979949.39 2488812.157 10427195.16 7848321.957 8405765.66 12602402.76 32287323.61 11172753.64 2829931.934 25342679.49 10601286.22 4104927.706 6999224.085 17927670.93 2720599.881 14749990.48 11733257.76 8153313.92 18072104.08 15033355.62 16183298.37 11725203.81 12375505.03 6231287.771 7621003.963 0 0 0 0 0 1881949.302 2234044.666 1429153.939 20006296.7 10275725.59 0 13854317.93 21325083.09 11494321.46 7038528.765 9843174.746 14437063.06 8954421.297 10198923.9 22939126.68 17717746.36 13569386.46 14832848.78 6109007.735 31131871.75 13848315.46 1162858.743 784760.2579 9881810.439 17816315.3 19894840.86 12867282.9 11860797.33 13974511.96 16946557.67 9791797.773 22133876.19 11858353.68 14882078.28 12728179.8 9622220.618 11233697.08 9011098.248 10690848.85 9190011.077 17477348.86 4216578.273 4709881.96 0 1300356.262 0 0 2220214.592 0 2771852.321 1667665.991 14879911.7 20892213.45 7683398.266 9110042.834 17726398.25 24894449.56 29693141.22 14309249.75 7906920.753 5342953.764 13876343.76 17239730.23 17547251.16 8456400.212 9682101.878 16952970.95 25949182.78 17289738.62 2090808.568 1542780.572 16326722.11 16146749.45 12921801.89 12446697.55 9620855.446 14801663.75 12370242.82 12867822.66 6768269.589 9058497.254 26009792.59 22184793.42 12644959.95 6793264.466 9494541.725 14683962.77 10636050.06 13302573.55 3247268.187 3334014.217 2427842.443 2275208.349 2675614.304 0 0 0 2902968.227 2727364.158 15345023.99 11268136.21 5492728.982 7465447.541 15200488.15 5324555.354 7194084.49 4074022.467 19826569.39 6562162.679 13384307.92 12627232.69 5128125.728 10929458.12 19633232.55 13424605.98 19838327.58 2089779.667 2553998.304 11368037.25 11269335.8 25673262.26 12150783.46 19682366.26 12584685.93 26917155.89 7073685.965 32446997.39 16953226.67 16760164.86 12399602.35 16105785.22 14760864.99 12390904.28 8404377.175 4178501.103 3845279.013 0 4240383.073 0 0 - - - - - 850.6066 40.6 4 850.644_66 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2395508.268 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1638882.682 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 991744.4879 0 0 0 0 0 0 3042275.932 0 3729907.14 0 0 0 0 4073966.053 0 0 3651869.28 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2595813.415 0 6691959.977 0 0 0 0 3884294.551 0 0 0 0 0 0 0 0 0 0 1660696.881 1953834.704 0 0 0 0 0 0 0 0 0 0 0 0 1624404.599 0 0 1639301.597 0 0 2582879.665 2259778.408 0 0 0 0 0 0 0 0 1850420.623 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1680051.088 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 850.644 66 4 850.777_60.9 0 0 0 0 0 2257716.676 496669.5715 838550.2119 0 1533067.044 2376984.405 817681.7823 1048773.626 1434092.185 0 0 0 0 1421010.429 1352121.931 1346053.844 0 0 1886409.276 0 0 0 1126115.14 1073361.466 0 2118958.742 1336560.268 0 0 1167685.713 711573.8582 1888963.187 0 0 0 0 0 2078831.111 1917197.033 1882751.885 263992.4694 0 0 0 0 438055.1848 914649.5856 0 0 714529.9586 1655575.011 1925572.908 0 0 1808333.857 0 1445092.697 0 0 1668297.645 1499128.118 868831.8396 2983828.984 1254468.91 648231.5763 2215995.783 535058.3372 0 0 0 3519831.401 0 925392.8012 2283170.091 795066.7725 1111683.538 0 1298170.066 3222214.014 0 798532.778 0 603361.0065 2022716.192 729323.788 0 0 0 0 707415.973 393495.8666 364351.697 691468.5577 0 281895.7112 0 0 1324736.781 0 0 0 0 0 3460870.68 0 0 1925361.716 0 1996617.188 0 0 0 1686545.277 0 1843995.255 0 0 0 0 0 0 2978969.043 0 1739213.946 0 0 1575880.432 1416155.44 565643.5718 729972.7579 816082.9331 691697.379 0 1544305.147 0 0 0 1346174.682 703102.7933 0 0 0 0 0 0 0 0 0 0 1996912.877 0 0 0 0 1719202.204 0 0 0 2867256.413 0 0 0 0 0 0 0 0 0 1843481.781 0 0 0 0 0 968544.1085 1891632.914 0 0 604047.4411 0 0 0 0 0 0 0 - - - - - 850.777 60.9 4 850.8272_68.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 697243.532 0 0 0 0 0 0 0 0 0 0 474775.1669 122615.274 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1052956.984 1062054.518 0 0 0 0 0 0 0 0 0 0 0 0 0 0 731437.2362 0 0 1981514.979 1686265.838 1316485.628 0 0 0 0 0 0 465947.7049 545882.4902 0 0 0 1617286.387 0 0 0 0 0 0 0 0 0 0 811134.1694 0 0 0 1030489.28 1080852.172 0 1115640.311 0 815931.3158 0 1490557.425 0 0 2099206.518 0 0 0 0 0 0 1517019.077 0 1680429.899 1311730.747 0 0 0 0 0 0 0 256836.8198 729275.1926 671901.6812 0 0 0 0 0 0 0 0 0 761563.353 0 0 0 0 0 0 714411.0703 965885.713 0 0 2792874.446 0 0 0 0 0 0 0 0 0 0 2221037.96 0 3252868.068 0 422143.6881 0 0 0 0 C18926 Phosdiphen 2M+Na Unique NA 850.8272 68.5 4 851.2487_26.8 1857719.356 0 0 0 1760696.006 1148839.665 9122738.624 0 0 0 1583697.034 0 0 0 0 0 5939453.721 0 0 0 0 2822907.205 132462.7555 0 2034665.544 3511984.096 0 0 3234786.321 0 0 0 0 0 0 0 0 0 1877373.005 2210358.307 0 0 0 0 237935.2577 797064.0773 0 0 0 0 0 0 0 0 0 6438140.556 0 3308984.622 0 0 0 3829181.121 0 0 0 0 0 0 0 5099223.493 0 0 1342866.129 1444587.654 0 4471364.177 4512445.079 0 0 0 0 0 2111437.003 0 0 0 0 0 2929065.044 0 1164867.859 0 579160.9638 5139584.177 0 0 0 1097282.294 0 0 961643.0516 1662781.329 5184653.127 0 0 0 0 0 0 1635559.877 0 0 0 0 0 0 0 956607.4437 0 0 5884402.297 9097928.366 0 12249179.8 1257371.421 0 0 0 0 8469300.256 0 3080898.771 2012804.536 0 2076921.717 0 2230768.351 5071440.294 0 0 670889.7333 2299308.374 1599165.956 1655621.627 1731713.123 0 0 0 524657.5 1699693.468 0 4355422.318 7470617.932 0 1104317.13 1362496.976 0 0 0 5054018.877 0 0 0 0 0 0 0 7272560.924 7284268.832 0 0 0 1052866.195 9208193.511 7034496.301 0 1969019.843 0 0 7074949.99 0 4302655.267 0 0 851624.4455 562514.9805 915022.3594 1826666.415 0 1025503.258 2280223.413 C10871;C10874 Picropodophyllin;Podophyllotoxin 2M+Na;2M+Na Multiple InChIKey=YJGVMLPVUAXIQN-BCVBHCCTSA-N;InChIKey=YJGVMLPVUAXIQN-XVVDYKMHSA-N 851.2487 26.8 4;4 851.6102_26.7 0 0 0 0 0 0 659373.2266 0 4487347.453 2992051.613 2856991.978 4003708.572 5436913.536 2137767.839 5012669.731 2905038.074 2892230.927 4326997.479 7485798.783 3407740.717 3288948.665 4459370.818 0 5978021.649 0 0 3622638.268 6414828.876 2021225.963 0 5764426.372 3472602.3 0 4192475.484 5535160.467 0 2567343.552 3377123.793 2596072.274 3887778.099 3011540.087 2098964.083 2307092.284 3496946.638 0 0 0 0 0 0 0 0 0 0 2053954.45 3092587.986 0 1886821.659 3765422.455 4977011.434 2973765.085 2803411.937 5030111.812 1263751.195 3309150.36 3604536.33 1840783.358 3671689.848 5508895.437 919509.5255 7965103.52 6558616.496 0 0 2342029.797 3692518.123 6507999.096 2658317.945 2823305.483 2226182.423 3930741.112 2088521.262 3378756.304 4352361.757 6464117.196 2115604.461 3063546.149 2398579.259 1637862.084 2844023.524 3106293.493 4063459.439 0 0 0 0 0 0 0 0 0 0 1272836.119 4074220.084 1118641.256 900170.8821 2426670.076 2567815.183 8848635.152 5045923.402 2387393.776 2913208.24 1402529.786 5849834.791 4240454.776 2782896.481 3964151.454 6877381.852 3670306.152 3774410.958 0 0 3154691.777 2176110.77 3257187.839 2695501.633 4743712.377 3274487.132 3403954.545 3471541.71 3781653.625 2465388.009 4686260.522 4497212.693 3437860.465 0 3387104.6 4247203.855 5830953.298 4907579.93 0 0 0 0 0 0 0 0 0 0 1839388.253 3652893.738 1734444.089 1920235.105 1836886.772 2152315.736 0 0 3806792.633 2318727.193 2697991.146 3907067.891 1538921.094 2254879.993 2849246.091 3467789.828 5652416.561 0 0 3314681.159 2683944.805 9339690.757 2905119.379 4081506.72 3434694.727 8032701.294 2628151.571 5088659.822 3249100.995 4035899.871 2049007.385 5369793.961 3816033.297 1999810.05 2326733.127 0 0 0 0 0 0 C08898;C08918;C14994;C16509 Diosgenin;(3beta25R)-Spirost-5-en-3-ol;Yamogenin;3-Methoxy-16-octylestra-135(10)-triene-16beta17beta-diol;14alpha-Hydroxy-5beta-cholest-7-ene-36-dione;Diketol 2M+Na;2M+Na;2M+Na;2M+Na Multiple NA;NA;NA;NA 851.6102 26.7 4;4;4;4 852.2475_26.7 371987.7734 0 0 0 555889.0473 525326.1215 2744522.214 0 0 0 0 15508211.18 0 0 2801772.22 0 6714852.231 0 0 0 0 0 0 0 1329050.324 2794246.522 0 1087422.612 0 0 0 0 0 0 0 0 0 0 1369626.816 0 0 0 0 0 0 3866128.849 0 0 0 0 0 0 0 1937713.785 0 5164393.376 3245883.883 3317251.979 0 0 0 0 0 0 0 0 11743016.63 1176439.082 0 0 0 0 680989.2089 881828.5637 0 4933222.441 0 0 938166.4658 0 0 0 1345217.518 0 0 0 0 0 0 0 0 0 817187.3071 2414010.791 0 0 0 5370411.317 5512915.833 0 0 334468.3122 0 0 0 0 0 2570829.653 0 0 0 10751442.53 1883338.044 0 0 0 0 0 0 0 2802837.606 4560484.816 0 0 0 0 0 0 10205455.08 0 1321207.067 0 0 0 0 0 2438497.097 0 2657279.177 0 0 1144602.368 2788246.572 4434334.666 3590160.342 0 0 0 1218706.837 613814.5171 0 0 3672028.739 0 5805433.858 0 0 0 5323126.318 2363579.209 0 0 0 0 0 2388814.554 0 3186148.662 3250785.628 0 0 0 4832780.237 8969598.806 11499135.12 0 0 0 0 4852839.694 0 1578902.261 0 0 3493949.256 137140.5635 171751.6871 0 0 0 774948.1964 C10225;C11443 ent-Fisetinidol-(4beta-8)-catechin-(6-4beta)-ent-fisetinidol;Aromatized deshydroxy-C-1027 chromophore M+NH4;M+Na Multiple NA;NA 852.2475 26.7 4;4 852.4236_55.7 2558699.767 0 6611975.222 5277210.686 5313886.994 7189443.942 2919375.615 5660330.926 6713370.315 7865253.7 8612905.751 9026133.154 6697791.928 9294477.607 8779141.395 9742569.638 8387883.537 8429926.772 8240946.986 6741923.784 8232277.334 6700775.947 4377652.255 7645234.085 7241503.943 8904973.277 6939687.918 5156611.438 9737498.928 10559386.14 9973405.355 9139359.102 5409724.161 6546675.889 9587622.695 7208797.009 8785694.797 8926085.977 6679314.662 6376483.402 7557007.964 9064125.09 8459878.437 10253751.74 8114403.797 6347463.118 0 5285381.717 0 5155095.253 4617069.88 1953751.051 4391267.665 7106105.585 7562552.862 8238443.85 7809985.927 10052347.47 9223106.06 9470265.545 7969524.814 6358518.121 7613773.207 11335759.44 7326715.16 7628224.811 6889759.699 7629003.491 6858249.746 6958093.038 9584525.209 7033048.755 5045037.083 2752930.585 9835654.31 9338378.44 8539135.994 6651869.603 9756293.26 7724715.75 5774106.262 9981393.729 7100301.792 9871166.234 8096884.715 8017528.698 9411978.836 9141412.924 7245015.553 8454301.892 7704771.682 6922740.373 6887874.113 5429550.613 5952506.758 2680526.43 0 3405689.309 4161674.716 5116612.668 5461026.888 4204683.211 6812008.226 9173252.596 7464389.04 10272109.97 8566600.759 7962783.708 7231741.196 6209915.444 8175503.918 5425582.179 9795758.718 10216625.33 7346403.7 9421935.063 9293430.144 9682353.549 7790908.613 10543830.73 5159416.355 4216402.135 6093171.684 6361884.021 8530414.588 8362900.779 9485836.233 9925332.925 8951919.76 8681082.925 8406562.914 7774108.394 4150438.145 4515104.139 9156368.576 6341561.856 9606247.415 8026213.252 9018016.489 8004038.102 5466217.794 5502260.5 4052701.561 6272836.154 4396452.086 0 6513851.656 5930794.768 3997186.055 3133121.192 7140638.91 8097253.041 6695441.818 8009644.751 8181612.147 8397546.003 6269844.719 8291709.697 6035783.572 8205409.549 7174265.018 8966505.562 10018595.44 6033313.564 8448282.85 8589116.92 8478478.535 3566813.18 4270287.118 8635036.29 8534358.451 7871007.704 6336632.767 7865763.91 11167109.61 7491413.699 10110388.63 6087612.997 8758978.715 9806900.693 9189296.736 6476143.94 10616372.61 9692065.861 10839375.18 4303946.909 5855423.282 3258203.188 4343067.983 2726515.566 8708185.731 C15703 Tubulysin B M+Na Unique NA 852.4236 55.7 4 852.5865_27.6 0 0 0 0 0 0 0 2254524.774 0 0 2137138.303 0 3065009.2 0 0 0 0 0 0 0 2274091.991 0 0 2689056.857 0 0 0 0 0 37167873.96 0 2518507.036 0 1246774.893 2939641.246 22308402.9 0 0 1825401.824 2304165.148 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1469712.488 0 0 0 0 0 0 0 14094765.48 6971928.314 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5774414.626 0 0 1799652.435 8208138.362 16870453.41 0 0 0 0 0 8385113.89 0 9117651.856 9467188.913 0 0 0 0 0 0 0 6627790.024 0 0 0 7853625.793 0 3751587.677 5967794.899 0 0 0 0 0 0 8834811.119 8312260.079 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2598045.713 0 16015649.63 40546004.1 5544555.141 0 3773461.279 2175785.443 0 0 0 0 0 0 0 3139304.544 0 3768522.277 0 1930206.542 0 3546731.625 0 0 3630081.134 3001639.155 0 3937450.301 0 0 0 0 0 0 0 0 0 - - - - - 852.5865 27.6 4 852.6056_53.1 1601283.139 2587650.045 4976193.573 2907953.51 5599763.725 5339141.23 1690341.513 1761396.757 2165620.882 2934617.506 2301178.484 1743342.807 2524637.533 3087618.443 2007269.099 3304986.911 2457884.331 1947322.622 2594543.371 1983305.806 1896223.955 4314564.408 2142013.845 2561933.991 4865137.538 5129796.827 1289099.284 1588846.189 3559788.478 4513668.905 2805425.847 2717014.646 3299121.127 3277389.492 3399307.714 2597160.844 2896783.552 3165233.574 1721078.861 2521980.909 3251792.191 4560363.114 3630371.566 3151115.038 4837847.371 4800317.558 2694718.031 2647894.18 2585911.027 3063617.465 5644896.125 4567307.382 2212214.807 2110676.405 2552546.822 1324793.171 1775439.614 0 3022726.273 2539054.358 1013691.911 2867648.556 3870127.951 4632322.688 2639601.267 1403350.415 1362451.611 1646514.663 3242111.704 2600046.357 2249798.657 2900249.32 1475419.321 1345026.413 2858351.666 3597374.711 3267151.959 1559897.611 2565861.945 2529157.448 2376720.327 2979462.4 3520189.522 3761097.287 3656079.275 3087982.095 2389650.32 3661242.241 3030695.76 5033746.157 3173153.009 2861838.634 4422192.285 4775069.164 3512905.554 4174763.199 3226571.813 2792039.433 2817691.106 3719948.236 1018529.489 1102726.376 2097984.873 1843249.296 3782610.087 2566786.081 2532164.933 5377268.463 4664589.894 0 5227794.433 0 4309631.828 2789744.961 1332662.264 2555426.612 2946065.741 2061345.449 2192759.198 1925467.707 967423.6995 675707.1324 2905170.497 3786394.325 2417550.374 3225872.62 1722908.93 3638328.529 5497210.577 2165523.683 4447820.685 2606347.387 3538148.012 2561746.059 4629728.493 2968904.323 2875073.646 3525887.35 3559664.233 4469969.381 3434573.066 3058979.226 2817313.358 2754408.358 2953549.791 2496937.725 2593131.88 2917162.286 1639103.522 1860448.994 3275579.814 0 0 2049294.764 2684933.655 3085574.332 0 3282624.731 0 2000921.788 5157423.503 3585234.998 3893122.42 3100370.83 0 2738036.664 2477397.028 1521532.965 1442714.126 3666917.906 3470641.153 1215679.439 1416410.051 0 3363777.434 5870383.868 3031446.398 3231867.414 8722540.287 2711650.754 2795006.386 2742270.05 3142124.567 2541883.144 3592683.723 2529497.118 2674615.634 2607607.366 3155345.992 2858788.037 0 - - - - - 852.6056 53.1 4 852.8025_11 0 0 0 0 0 0 13775.03905 0 55060.89224 0 0 0 0 63485.85847 0 0 0 0 84513.08755 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 65955.51054 0 0 29909.14627 0 0 112021.2291 0 0 0 0 0 0 0 0 0 0 0 0 68382.8324 0 112839.1951 0 0 144918.2311 72281.59656 0 0 0 23884.43761 0 0 0 87709.66068 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219799.0406 0 0 0 0 0 0 26851.11087 14044.83223 0 0 54870.05823 25008.01944 0 22613.95223 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 89047.79813 99528.42483 0 86166.10683 0 0 113331.7819 0 0 0 48262.06816 125051.47 0 0 0 82720.83752 0 0 0 48274.22079 0 0 0 38584.0211 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 497908.0008 0 0 0 0 0 0 0 0 42992.15953 0 0 0 41210.37972 42955.14345 0 46137.00197 - - - - - 852.8025 11 4 852.8028_64.5 0 0 0 0 1173294.594 846980.1125 817318.7361 2742243.689 1579019.679 0 0 0 3029146.175 843507.0127 2427270.628 0 0 0 0 0 5515286.975 0 0 0 0 1219287.863 0 0 2482042.43 1959934.357 0 0 0 1793238.526 3581737.467 2504264.035 4413367.478 0 3408476.823 0 2081513.862 0 1994540.677 0 1385276.606 2165644.453 0 0 0 0 0 0 2229844.208 0 1998547.254 0 2008064.614 0 0 4956173.21 0 2936673.481 0 0 0 0 0 0 0 1934544.008 0 0 0 0 3880476.469 1685143.318 0 0 2186023.467 2372992.996 2514452.424 0 0 1432300.726 0 1210082.997 0 0 0 2809074.568 2329909.982 0 0 0 3158611.026 0 0 0 0 0 0 0 489635.8645 0 2512249.997 0 3578323.794 3050112.369 5782454.545 0 0 2580674.624 4555061.733 3381235.527 0 0 2855198.914 0 0 0 0 213624.0003 0 0 0 3039558.172 0 0 3211842.861 0 914030.9585 0 0 0 1781562.089 0 3076847.795 0 0 0 0 0 1037921.244 0 0 0 0 0 0 0 2669335.826 0 0 1304265.015 0 2315829.457 0 0 0 0 4783398.695 3870682.617 0 0 0 2343708.11 0 0 0 1773723.024 0 0 0 5156334.762 0 3463812.773 3063623.553 0 2906024.157 0 1987087.565 0 2140221.717 0 957851.3057 0 1757365.175 0 0 0 951104.0556 - - - - - 852.8028 64.5 4 852.8488_65.6 1065870.094 715141.4991 717905.6095 574346.8438 1002981.518 915636.2916 878133.0403 747744.7213 821610.053 726058.4902 1553303.788 0 900032.5976 981390.5777 1160973.09 1098718.848 4522682.219 1291401.252 1546505.238 1309156.304 0 967708.4801 840292.1193 1053911.871 1024190.96 946569.0946 908459.2332 1153392.953 1245145.815 2964858.46 3419191.558 1997850.773 924601.9702 918045.799 2573885.413 1264251.545 2371213.531 765751.7802 1045801.158 1309693.853 1125659.214 1229229.851 1205432.935 1084544.523 1175976.98 952089.0149 599629.2406 666370.6379 481976.0832 624846.949 599937.9065 539187.0981 869551.6816 839309.6994 1344030.196 1244331.992 1046238.786 1305265.455 916134.6535 1447537.08 1255790.033 1155390.748 1123023.861 3869023.515 1623748.592 1159035.482 1038988.214 1202817.577 866148.6832 1065126.117 1074038.31 1296878.088 1040111.223 956748.1005 1766024.647 970876.058 2138435.856 1577010.043 1264570.281 1389297.164 4435244.149 1077098.645 1063875.84 1069487.193 2828963.414 820285.9929 1319044.842 939612.9794 1127534.607 2143434.995 1036698.378 747330.7679 1005381.635 974635.9971 737907.5345 602032.7789 496215.3811 803255.3364 818968.7344 780796.2313 949419.0324 983603.2449 1011575.941 930221.9674 881091.1066 1057289.473 940895.3408 1289830.272 2808213.164 7115745.815 1671129.938 1254543.64 2106243.452 1117757.595 1618557.649 1527215.805 1412831.968 1480524.331 3979989.698 1066809.865 1037857.116 954847.6496 1057900.19 970841.8081 1005041.177 1034151.325 1061468.333 1663477.101 1113792.908 1858355.238 1109484.848 1038402.984 935706.7367 963312.7045 981281.8769 1084466.101 974469.3339 913050.8507 1132474.665 982909.7912 1091086.584 1140603.801 941824.5837 898056.001 829493.2798 598786.8542 720199.2991 609367.2743 892222.9404 893975.8171 864905.1988 954200.5443 738302.3518 976826.9234 950870.2344 970121.0783 1611084.079 5767853.447 1106907.453 1827275.847 1912416.298 1006346.288 938697.566 1539459.415 1893809.917 1152720.851 1176767.934 964176.2686 975838.2011 1203353.88 1422347.678 1348593.129 1068029.926 1921290.626 1199759.625 1017041.331 1275523.979 1298828.74 1060312.941 1171026.639 1243143.714 1100536.9 1449998.373 1529288.753 2133414.831 1077541.309 1256709.795 712767.1174 839593.7524 848434.5515 883584.8762 - - - - - 852.8488 65.6 4 853.6112_34.1 0 1333821.277 1123384.06 909169.7764 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5569716.32 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1865760.658 0 0 0 1289418.637 1431720.505 1100982.337 1191286.511 1156007.237 1165690.588 0 1639169.628 0 0 0 0 0 0 0 0 0 0 3306833.141 0 0 0 5308285.791 0 6495318.394 0 0 0 0 0 0 0 0 0 2881934.99 0 0 0 0 0 0 0 0 0 0 0 0 0 697378.4547 864885.8901 403255.5514 1115232.85 656058.5322 1450930.997 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 889559.3813 1583598.884 590131.9531 1134782.487 0 831186.5506 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1418616.848 0 0 0 0 0 0 2401563.884 5703913.421 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1307358.591 1063869.086 1371994.771 0 C12158 Myxalamid A 2M+Na Unique NA 853.6112 34.1 4 854.3764_55.9 0 7804758.307 6799545.975 3407794.96 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3545332.827 5472114.684 6985597.552 4901149.582 6540315.547 3783593.553 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1415055.884 1225663.995 4389588.246 5587132.189 5155772.798 3509607.893 3600006.604 5712431.462 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5297651.899 4858792.221 4075253.757 7470461.638 3395203.107 2263306.312 0 0 0 0 0 0 0 0 0 0 0 0 1141762.734 0 0 0 0 0 0 1220687.593 0 0 4967839.995 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1581720.969 0 4106161.711 5766539.887 7613932.158 2529518.852 - - - - - 854.3764 55.9 4 854.4209_55.8 3873507.896 0 0 1038603.295 5991273.511 5236185.106 5708961.79 6630908.956 6470352.227 5959642.971 6601700.438 6464972.356 3790729.655 4502008.389 6241392.038 6768361.289 6521777.002 6095064.522 4853735.034 5477414.383 5970542.721 7268937.572 3232961.412 6489002.184 5586826.682 4714487.121 3845406.036 5950600.954 7089287.633 5870628.122 6014279.116 6216814.278 4280901.124 4054870.653 5517736.591 4200104.596 5137705.597 6727106.125 5655770.549 5725150.799 5044538.244 7607560.963 7575086.772 7493640.904 6287750 5616545.84 771894.8689 5764546.103 0 0 7294397.787 0 4062818.172 4799042.993 4992423.806 6665676.594 4241501.337 4699252.649 6537357.248 5933170.078 4711690.989 6864039.843 8173410.005 8582875.828 5700184.839 5981768.513 6295639.625 4776341.883 5952586.994 4653861.233 4254592.967 7306694.897 4399402.742 4649461.856 6270678.437 7237787.786 7042358.356 5195561.118 6011970.289 6124199.746 6224438.479 5723320.253 5348407.156 6760372.212 6526690.466 6489097.227 6545658.993 6915463.665 5629591.834 5554990.73 5634820.459 6056461.069 2612285.924 2830226.614 0 0 0 0 2808108.013 0 2293470.218 3467947.055 4566015.241 4741891.415 6298085.378 3726907.3 6385297.313 7119668.949 4686615.779 3971834.242 5476122.819 4820385.573 7757383.462 6932211.021 6001794.922 6576506.637 6426350.873 6367873.264 6480048.356 6696407.092 3327560.811 4447033.847 4785683.101 5395526.615 6437745.65 6957462.552 6829153.55 5918537.179 8374381.342 6241445.892 5088205.626 6240391.992 6549545.709 4862116.203 5923588.061 6563373.698 6334694.65 6229474.724 5442502.294 6690255.207 4223172.32 4327472.466 0 0 0 7291678.387 1955873.351 2266661.331 3718018.662 3879682.906 6668783.556 5072719.7 5321820.433 5299567.923 5134654.19 5701818.219 3370986.521 6945115.709 5136815.75 4505642.043 3630400.851 8653045.854 6834747.181 5746795.419 6309430.983 6102832.724 6901865.925 3396773.087 4323266.523 7220778.343 5521031.694 5208436.075 4724324.787 5676422.895 7115853.469 6899483.577 6677301.383 5340523.444 0 5917062.715 4839319.017 6655596.841 6972592.512 5666328.372 6245926.373 3956012.731 6161717.351 0 0 8652567.383 4390033.206 C15724 Nostocyclopeptide A2 M+ACN+Na Unique NA 854.4209 55.8 4 854.567_29.3 0 889574.4663 2078594.756 1666486.891 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3364692.49 2782173.075 2311921.821 2175003.051 5184784.607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 690608.782 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2310262.217 2564959.179 1903933.903 1605517.424 1976587.933 2004729.292 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1097208.642 1990548.795 2849650.219 2491051.012 2548393.947 2387141.467 477255.9309 0 0 0 0 0 0 0 0 0 0 0 0 0 468809.8396 502453.6972 539989.7246 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2376991.855 2722976.687 2971771.186 2548773.066 C13888 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-1-myo-inositol M+NH4 Unique NA 854.567 29.3 4 854.6028_57.9 537019.9812 0 0 0 4632698.7 2376456.734 932459.3219 714266.158 1423432.075 1539434.297 2230748.042 1029355.053 1216149.315 2251227.366 1429074.794 497670.6177 1423310.122 799900.9183 897415.9723 1758538.86 1599890.526 1976868.504 947296.691 1315596.503 1809767.179 3787881.971 0 2992988.778 1925081.647 1913576.77 1859527.091 1368352.103 1589360.509 2875322.03 1908562.167 1668830.14 1890398.422 1359288.199 1213651.761 1745607.246 1388169.668 3127978.597 2807259.599 3143825.997 2201952.59 3985149.287 0 0 0 3233488.317 0 0 1200428.551 0 1952806.11 714152.0507 1077731.563 1039110.539 1517240.252 2384012.055 0 1767200.075 2737617.879 2867339.463 1868091.072 909014.4227 1900609.18 1083454.527 1788532.782 1476993.041 789038.7173 990316.9185 754131.7089 410306.6883 2184716.108 2723276.047 1157615.01 847636.4235 1679562.638 1555834.781 1664634.319 1823138.318 1690463.827 2085367.399 2241014.432 1677853.356 1493907.628 1654259.001 1272532.316 1847546.368 1613223.385 1553853.331 1840263.253 1807785.288 0 7342668.872 0 6073594.542 7763449.766 0 705054.1441 259244.5244 2113609.979 1724056.011 1004856.879 1396581.058 2902191.499 2229167.119 2183580.667 0 2745174.785 0 1681626.88 1450990.552 0 1253896.445 1131895.303 0 1507957.365 886414.7919 634804.9064 630774.2364 1813209.192 1883920.944 1771979.088 1663360.316 1653340.684 1674412.887 1502238.826 1602211.208 2026571.754 957735.3213 1107123.958 1718813.313 2529765.848 1752285.328 1659638.423 1670839.206 835730.6038 1921093.076 1855982.853 1577158.388 0 4190080.918 0 0 7731544.581 0 715213.5438 609199.0381 1281105.364 2533417.131 0 705363.6576 1534045.492 1347276.536 4564221.615 2039942.37 0 1812387.625 1321015.714 1632877.987 1312235.722 965555.1879 1889243.491 983258.704 0 1324787.255 598957.473 2326561.341 1303586.069 1390265.173 0 1009971.23 1469433.647 3115474.379 1213397.818 2221141.939 4381859.805 0 1575718.595 1524906.142 2091490.688 0 1426326.543 1213968.252 1564382.993 1757940.434 0 0 0 - - - - - 854.6028 57.9 4 854.8017_61.5 0 6244650.01 3559619.586 3575449.615 3002528.051 1955128.646 2156926.696 3086825.585 2435742.757 3020706.942 2675242.914 2366822.016 2330727.935 3586232.515 4055175.107 3532393.002 2527535.168 2603555.51 3224095.988 2208512.389 3524628.38 3234663.533 2535708.802 3178010.934 2679927.728 3345316.887 1073401.896 4104225.15 3904795.191 4490380.722 2960659.193 2811409.894 2089596.952 2500455.268 4100757.756 2486796.378 1505503.804 3307584.564 3453114.853 2995761.098 3932958.463 3838580.133 3347330.904 4507874.814 2045558.602 3098313.062 2962696.008 3178377.369 5215113.329 6568786.179 4836264.123 4429145.798 713098.7795 1148972.565 2749033.599 2611702.305 3276832.611 3746153.837 3465606.191 3357820.693 3513797.283 3429212.346 4352990.638 3657396.999 2599896.248 3164361.477 2084506.526 3183798.518 3404824.697 3088063.26 4089645.388 3829708.835 717729.8008 1355361.15 2070638.832 3696266.148 3430406.13 2150322.843 2508276.514 2208445.807 4536575.063 2542521.689 2775905.714 3689127.758 2657711.606 3786456.019 3993710.697 2509626.392 1654925.123 2748175.258 3831593.943 2868978.566 1935176.437 2197022.41 3685391.37 3456721.522 5537242.826 5274088.583 3457923.132 3316048.464 475512.7212 320259.0942 3025518.037 2663972.517 1700590.303 2401860.835 3127194.507 5219311.242 3322539.944 4077597.823 2322184.401 3251434.718 3435889.85 3169334.276 3102935.216 4492393.95 3200287.849 3667407.755 2625054.663 4641660.697 1844799.954 413277.5473 2482433.066 2742722.125 3737221.926 3906978.599 2903054.274 2759578.623 4744378.508 3694123.193 4226377.331 3948949.921 3092068.921 3515096.406 4770931.04 2355392.058 2282025.36 2157386.565 3598101.141 2070800.119 2700400.611 2327162.447 2881919.006 2977203.733 3978187.627 4351338.655 2915056.359 3283734.62 529689.3936 942526.7799 3426389.283 1420934.103 1474056.161 2418871.615 2456671.004 3227429.346 3744419.957 3448218.273 2223046.156 3349393.104 3200233.608 5126452.155 3900462.655 3140999.224 0 2704965.583 3735688.807 1228208.894 1837817.849 3904027.961 2903596.632 4607873.284 1422332.992 2754369.052 4211739.226 4273622.197 4016489.32 1367093.998 5609423.724 3393608.407 3726487.393 3018768.71 3461031.871 3740092.331 3562626.171 1934732.196 2331015.445 3501294.198 3613633.526 5552775.796 1372617.376 - - - - - 854.8017 61.5 4 854.814_64.3 4363328.478 3936093.413 1759854.673 2123313.71 1083662.49 1379956.907 0 0 0 0 2190418.916 3031444.794 0 0 0 0 0 0 0 0 2711412.808 0 1677688.224 0 0 864301.9779 1063536.117 0 0 0 0 0 0 0 0 0 0 0 0 2142134.158 0 0 0 0 1268771.094 0 1422442.308 1228275.806 2178773.067 2575898.779 1723335 2000820.039 1458715.156 478646.0026 0 0 0 3090683.7 0 1939836.482 0 0 0 0 0 0 0 0 0 0 0 0 683234.6485 1281226.196 0 0 2307791.77 0 0 0 0 0 0 0 0 0 0 0 254554.76 0 0 0 846576.25 0 1270079.645 1771262.809 2803270.755 2148110.531 1405938.776 1389077.877 718261.1735 1261512.828 0 0 0 0 0 0 0 4224543.134 0 0 0 0 0 0 0 0 0 0 989897.123 1751523.6 0 1391320.853 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2558832.183 1033907.885 2769370.915 1476148.657 2034527.411 2974267.074 2050353.843 1701544.201 504995.9533 918608.0489 0 0 925309.4217 1063088.272 0 0 0 0 0 0 0 0 1024941.703 0 0 0 0 0 1318586.943 0 0 0 4104633.931 0 0 0 0 0 0 0 0 0 0 0 0 0 1506519.585 1550167.909 2125103.925 2316017.815 792092.7086 - - - - - 854.814 64.3 4 854.9669_61.4 0 0 1724841.688 0 0 0 0 636392.9833 0 1199942.008 1035773.504 1928562.449 0 0 0 0 0 0 1417698.178 1077721.669 1001226.225 0 0 1313110.843 0 0 0 1417947.34 1004168.645 0 0 0 0 0 0 1155198.176 1306541.96 0 0 0 0 0 837847.5756 1676165.154 0 0 0 0 0 0 0 0 0 0 4577982.091 235205.6573 310123.3989 0 0 2453914.871 0 0 0 0 0 0 563485.3057 1733151.896 649985.4674 896181.8385 0 0 0 0 0 0 0 111039.7822 0 0 0 0 0 0 0 549142.5238 0 0 0 4717131.005 0 0 0 0 0 0 0 0 0 0 0 0 180867.7005 0 0 0 0 0 0 0 0 494769.2897 0 542273.2964 0 0 0 0 0 1613168.547 0 0 4669765.044 0 0 0 0 0 0 554511.1315 0 0 6058019.09 0 0 0 794995.9892 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5359537.289 0 0 0 0 0 385324.367 0 2091021.646 0 0 0 0 0 0 0 0 0 0 0 915751.2593 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C08074 Oxiconazole 2M+H Unique NA 854.9669 61.4 4 855.5756_49.9 6575793.254 0 0 0 2217785.845 1909740.515 303138.5916 3054646.987 0 3039765.625 3223600.32 2309339.112 0 2082588.571 2003038.145 3147055.777 2399106.906 1133271.63 2428557.139 1423340.777 1496062.876 0 1028963.715 943309.3621 0 1455787.758 0 0 1052124.891 0 0 1006695.679 826788.488 4312030.754 2508374.647 0 0 3550688.818 2218608.049 3025625.859 2362917.283 2040508.902 0 1586879.384 1489409.469 0 0 0 0 11359454.51 2414816.622 0 0 0 2354197.44 848754.0333 4205064.327 1650938.749 1578814.637 903550.6148 0 918212.5449 1302270.769 2292381.669 2271719.207 1159670.617 2910249.812 2833491.118 0 1342536.896 1790716.342 1835626.748 0 0 1353943.501 2037935.223 1831402.831 638712.8367 2001516.626 0 0 4080744.51 0 2833105.485 1584643.101 3626368.558 0 1603652.305 1357600.245 0 2078614.721 0 0 0 7491941.14 4157295.955 1222390.256 1443734.246 0 1097017.957 0 0 0 1124718.37 755422.6021 4638494.797 1382088.359 0 1514360.609 0 3006368.19 0 2080722.315 2798153.963 0 0 3004523.35 1848767.996 2072165.296 0 0 0 4348817.23 0 1434995.105 5270927.137 0 1819405.164 0 1739831.522 1945208.96 1200569.735 6838270.223 0 0 0 2853217.459 1547232.494 2323171.2 0 915787.618 0 0 8938577.998 0 1598031.634 0 2235350.218 0 1177490.781 1348837.197 2047514.113 1249023.607 1191068.918 0 945142.2691 0 0 0 0 1574363.152 2653254.262 2837020.36 1399770.578 935534.4313 0 0 0 844527.3143 1893138.944 1592741.318 1611087.228 0 2948791.332 1639260.315 0 1124266.581 0 0 1436731.638 1610522.848 0 1613013.178 1080546.906 2304908.141 0 3614369.714 1767648.86 988020.1653 0 896062.6433 C14634 Methandriol dipropionate 2M+Na Unique NA 855.5756 49.9 4 856.373_56.3 0 6565735.763 6161716.105 3846896.122 2811653.049 2475134.79 1631252.734 3784403.415 1729742.403 4056872.827 3230644.161 3456674.391 2149913.682 0 2979992.548 4371875.596 2842413.178 2394955.369 2429448.559 1714223.713 2099269.248 4808246.604 1821521.409 1976393.101 2592913.919 2761400.876 1964807.172 1028298.696 4007323.367 2222825.681 1880088.871 1932413.852 2468709.02 3701939.834 2534811.633 0 0 2012778.692 2402649.755 1615109.758 2535145.638 3095566.194 6001916.026 2668934.943 1724277.931 3865002.534 6388229.927 5681927.241 6962499.025 5950073.749 4291618.278 4170578.725 2556441.65 1707930.233 2217569.998 2869267.29 3478531.201 2128640.58 2526626.107 0 3239574.656 3702299.159 3622127.716 7072389.449 2275355.663 1981168.563 2101961.239 2588029.583 2776752.334 2935707.454 2776453.221 3008029.743 1725858.92 1622718.276 2840491.824 2764696.956 4624575.032 2231846.104 2769520.704 2936138.989 3006757.095 2359359.022 0 0 2265360.808 2602813.916 3962735.658 3297227.899 3028241.375 2464738.527 3717261.164 2987271.454 2738878.024 2576288.956 4525771.369 4624729.413 5697215.906 4852101.922 3105300.004 6882238.3 1421993.837 995622.7315 1802555.248 2427267.039 2011075.1 2261518.324 3125903.672 3877935.837 0 0 4312686.384 0 3803157.949 3635527.578 0 4815942.63 2864090.415 3243024.224 2985081.455 2686531.259 1420401.119 870416.2667 1478875.218 2194260.178 3640006.696 2511892.698 2685250.658 4836538.266 4507968.316 2743568.469 2827922.861 1682212.311 5743626.591 2629986.322 4880020.848 2113363.407 2937269.617 4624226.184 2874833.689 2392967.601 1978803.051 4415440.113 4832094.72 3101563.313 4428789.57 4098000.359 4111868.1 5132682.369 1516642.333 2465086.052 3375384.491 2702070.372 2535293.34 2356527.23 3056118.268 2231189.337 2498651.989 2677845.594 2390811.257 2967017.612 2707414.573 3436687.308 2538429.51 1755531.898 3048335.801 2966133.041 3711170.969 1788523.443 1754764.244 3580027.803 3949481.146 2409262.139 1801558.177 3443175.895 2410939.347 5757710.815 0 0 8462020.231 2069291.436 0 3382391.309 1631687.743 4098486.413 4163730.429 2334599.62 2439410.706 3448278.668 5702182.292 4815749.687 2532403.394 C15927 Leucokinin I M+H-2H2O Unique NA 856.373 56.3 4 856.4622_55.6 0 1742277.457 2076316.943 1977230.51 2397146.102 3000033.956 2626645.123 3109839.424 3879888.49 0 2915270.439 3740597.654 2695077.585 0 2921297.804 0 2963287.586 3122304.732 3301408.471 3484041.346 2842084.916 0 3287677.097 3357407.882 3237497.292 3027810.771 2365610.454 3113511.547 2488340.884 13375449.12 3274348.408 0 3092343.321 2922567.947 2884765.09 0 0 3251731.763 3010624.832 3691032.716 3161336.629 3240461.766 0 2989037.099 3315068.395 2473201.585 2126809.515 1934259.941 0 1035275.581 0 980780.8352 3285057.05 5273041.808 3095927.633 4447025.193 2846978.095 3790772.601 5554192.464 6808990.435 3967711.886 4593574.855 5344551.954 10829316.18 4165723.663 2951631.312 4658313.865 4424121.336 2701018.458 1888002.586 3086790.674 4117848.169 41700.79936 3340395.41 2217319.707 3597282.324 3384657.678 4491753.554 1891212.022 2627286.291 3364266.476 3418051.643 4968877.17 0 4934550.683 5316185.656 2644082.453 2832976.803 4058572.946 3467176.224 2269565.153 2184265.208 2380096.386 3481976.339 0 0 0 0 0 0 3040008.887 2779276.47 6601281.944 4577402.692 4722197.77 5658619.746 5263439.278 2888472.997 0 3673474.089 3356987.548 0 2773447.686 2995171.473 2546347.565 1466961.256 2728098.538 2793802.961 3567843.658 4950973.511 2384814.571 3548936.219 4616745.644 4673110.462 1873119.057 4226952.656 5452871.176 4998884.453 3187205.73 2918532.509 4692042.864 6855906.084 0 5706969.763 0 4726493.132 5330444.435 0 5487293.807 5178987.89 3982881.484 0 0 504622.2329 0 0 0 1076016.194 4187706.527 0 3105589.048 3015179.052 2509749.249 4579971.857 2726507.876 5372551.413 5969342.049 3048576.104 4299862.734 4773416.087 0 5043575.459 4669935.968 0 0 3525279.364 6935519.659 2888914.511 0 3201169.993 3888423.541 4269179.959 3138999.636 3660342.642 5460808.692 3943406.828 0 5567719.293 5455014.652 4818404.091 6887179.522 0 3641776.281 0 4845114.513 4413302.86 3469099.121 0 606994.2931 5167652.827 2656862.489 - - - - - 856.4622 55.6 4 856.581_64.5 3094596.54 0 4011847.205 3112839.331 0 0 0 0 0 0 0 3154481.344 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1074446.331 1795526.68 0 1433766.72 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3800302.415 0 0 2658315.861 0 1631851 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1625028.329 1977324.37 0 0 0 0 0 0 2896347.973 3342839.517 4415723.696 3263732.275 2178810.079 1238819.459 409233.2329 1032511.438 0 0 1252521.571 3301742.538 0 1123003.434 0 0 0 4099679.429 0 0 0 0 0 0 0 0 0 0 0 1289893.644 0 0 0 1988879.607 2929406.046 0 0 0 1682450.476 0 0 0 0 0 2791259.859 0 0 0 2753891.281 1897958.822 2058198.139 3032432.261 2045869.463 1860542.802 0 0 0 0 0 0 0 0 0 1743840.924 1652097.815 0 0 0 3583330.59 3514638.267 8700579.736 0 0 0 0 0 0 0 996860.7367 0 0 0 0 0 0 0 0 0 1182444.666 0 0 0 0 2397939.777 2421948.437 1783075.785 2571577.833 - - - - - 856.581 64.5 4 856.6783_69.8 0 0 0 0 0 0 486250.6257 582196.6013 362007.1551 716620.5366 593127.2546 695288.7454 545405.1908 429870.8085 420409.8648 504974.0072 993984.4899 634871.1433 584102.9904 603777.8997 3038577.513 709023.9809 212969.1252 0 0 0 597828.3922 0 798392.7639 628389.2869 626497.2315 466631.8847 544404.8282 585798.04 511445.53 0 415674.5596 357352.3521 306272.1901 381146.5487 753901.2947 650401.9313 721252.3389 552064.7191 0 0 0 0 0 0 0 0 0 255704.3483 585996.075 1274056.564 409866.136 952786.9666 799911.545 687248.6737 871815.2973 1355789.052 1051783.889 0 1032814.091 358753.5977 1267669.944 648235.2345 650503.8696 0 0 1066721.518 291672.4948 250301.4375 1480143.544 1086128.455 835776.022 818931.4498 0 1060325.107 1195081.685 1368358.408 4328673.19 571438.568 1488711.831 747336.4023 717477.8473 2109818.5 593578.0619 905595.7286 238438.1866 906241.6474 0 0 0 0 0 0 0 0 0 439187.6286 1435247.475 1929106.086 1305107.631 37245.88561 0 1526704.57 1167094.64 0 1454071.453 0 0 901150.896 861225.1042 2434372.875 588748.3062 1227043.377 826946.7891 3333418.324 111778.3436 444037.6813 1234585.342 1532300.287 1455267.994 0 0 1023051.231 1249567.371 955205.0844 0 892616.5987 868590.7627 937751.931 0 1187449.576 1098576.021 1133326.239 1109549.093 0 0 0 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1276376.625 213834.4253 1739171.133 1569824.04 1081843.604 1082584.491 1101210.037 996301.5365 2408144.049 1127420.577 1568263.463 1118390.182 1595214.889 0 0 0 0 0 0 0 0 0 0 430487.9198 1287366.808 0 887896.7743 1484361.762 1061685.868 1550300.293 1268334.356 0 881936.0414 1436018.668 1201816.827 1787299.803 877742.7421 0 0 0 1898606.868 0 0 768654.0803 0 1440173.786 2166578.72 1610426.01 1625346.733 1514885.804 491294.3645 787563.9779 1585152.337 1371924.869 1398819.124 1328899.829 0 1328357.01 1206708.876 0 0 0 0 0 651436.3454 C05897 Undecaprenyl-diphospho-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-26-diaminopimeloyl-D-alanyl-D-alanine M+2H Unique NA 858.9901 60.7 4 859.5689_51.1 0 0 4320997.426 1789427.162 1786051.068 1585107.043 1313349.28 976690.4902 1980007.294 4185326.175 2247972.583 2039416.746 2819228.321 612739.2092 1887561.093 2979562.684 4070915.359 1922162.205 4012298.652 1235159.344 6686144.467 4415555.049 201825.9492 1848665.921 499067.1323 499866.0339 1259148.497 3368844.32 844718.9508 2544483.422 1953141.816 800814.0642 2483567.948 2533285.089 3369457.418 1736743.313 5847823.778 4180421.955 2560753.31 932953.4989 3591429.204 7450989.719 6351655.863 3037190.628 2392466.869 1514829.171 1523474.797 1456351.257 8383789.96 4339247.316 2141203.116 2640869.411 2394970.652 1736035.012 1411068.39 2689170.503 1087739.842 1080585.182 1568954.341 2378610.939 0 0 3277794.405 0 970036.2554 957389.7063 1845371.673 2021859.18 2110396.759 2758106.904 2349060.812 4054421.721 5578981.52 1914372.532 988485.0731 3903314.892 1237021.004 588095.9671 801406.3163 3936010.148 1327724.231 1138622.755 7426082.009 2639544.695 2557313.662 0 8807950.774 6280228.565 1802820.128 1014153.359 5091511.27 5718042.24 1597739.38 1645776.685 3272683.309 1907317.362 2184425.34 2139329.493 1989754.141 5022666.891 425011.4743 438891.7702 1421967.304 5116392.175 2327752.301 1921951.943 1918377.267 4526494.961 1038893.745 8574304.064 1337674.028 0 0 984689.8069 895220.1074 4171983.532 0 2412908.188 4031982.06 3751107.21 369267.9995 372469.9776 828193.0836 2367540.889 1421959.528 2694253.414 0 3309190.999 8480560.002 0 3657957 963187.1267 8716201.27 0 0 2314191.406 1513285.699 4952960.804 3929706.345 3472989.757 797996.2041 775619.1536 1767430.803 1755987.364 2149274.175 2153763.28 3749745.569 2000053.428 648851.0094 1130428.195 2903414.052 2336786.818 1082014.228 0 1153836.777 2792704.302 1183644.625 2697127.295 1007055.963 0 1348743.206 5059990.274 1153390.826 3062470.018 1332882.734 2486685.818 2781044.935 2878159.395 590473.8225 2169001.941 11748109 1344457.184 0 1446179.619 2371170.318 0 9614915.25 2049471.423 0 4896451.242 1747961.023 0 2321797.612 0 2546928.621 994711.9645 1046198.28 4454182.007 2152188.391 2664103.744 3001267.928 C04509;C17432;C18321 di-transpoly-cis-Decaprenyl diphosphate;ditransheptacis-Decaprenyl diphosphate;all-trans-Decaprenyl diphosphate;(2Z6Z10Z14Z18Z22Z26Z30Z34E)-Decaprenyl diphosphate M+H;M+H;M+H Multiple NA;InChIKey=FSCYHDCTHRVSKN-CMVHWAPMNA-N;NA 859.5689 51.1 3;3;3 859.7863_65.3 0 7139894.473 0 0 0 0 0 2525791.3 4701488.364 2358877.223 2219529.328 0 1402266.301 3679421.11 0 0 2648267.968 0 1653190.932 4949967.97 0 2817540.914 0 0 0 0 0 6148379.047 2095418.568 0 0 0 1329366.77 0 1351853.779 0 0 1399376.743 2317461.186 2058189.581 3637847.089 2184781.662 1385234.989 0 0 0 0 0 0 0 0 0 0 0 5027822.007 1186230.48 2287888.497 2812013.634 2039847.515 6825141.92 0 2977919.326 1664542.201 0 2232814.838 0 1875944.908 1437302.213 0 6764566.035 1320725.59 1280372.36 0 0 2707029.163 1977679.579 3365183.403 0 3649664.206 2675316.817 2716580.958 1708750.972 0 0 0 1148306.515 1197272.206 1473443.674 3196971.331 1811491.356 4185010.63 0 1067600.224 712912.4279 0 0 0 0 0 0 1544435.688 0 1830082.371 1561349.175 1232232.7 2418746.595 0 1779264.803 2425450.413 0 0 1545264.231 2068997.827 0 8301154.646 2718507.066 0 0 1559292.547 0 1419852.303 1823892.301 2342518.243 633186.0418 4499328.592 2462958.184 0 2419034.657 7366135.844 1858279.396 0 3161494.057 2621412.189 2325523.284 1554795.753 1901666.988 1898093.486 1862353.007 2005609.169 2922431.478 0 0 2428552.176 0 0 0 5940714.327 0 2635053.389 1359453.421 3122044.071 1895721.23 2935957.893 4426109.766 0 2719259.974 1719874.786 2436236.829 3999206.912 2380868.434 968091.8059 1473317.615 2562848.53 1595719.343 7002604.356 0 0 3419508.216 4108106.075 2979833.452 1144430.729 0 0 4980882.559 2770452.503 2191324.631 4077068.784 3470854.296 1389186.379 2339608.107 1351840.337 699932.2143 1716435.569 1361631.402 3108499.55 1301215.35 0 443327.9632 1071418.01 934530.3295 0 - - - - - 859.7863 65.3 4 860.3665_55.9 0 5553292.921 4013210.681 4929931.144 0 2255307.895 0 2207696.309 0 0 1742818.332 1623775.147 0 0 0 1925272.538 0 0 0 0 0 2677032.197 0 0 969814.2032 3214299.09 0 0 2626862.021 0 0 0 790290.194 1225237.294 1999667.692 0 0 2458507.813 666251.5113 913400.2703 985364.8058 961006.1144 1904674.21 2608776.345 1995677.911 1474629.365 3253097.119 6614496.993 2684699.763 4724303.328 3882866.717 4797404.973 0 949133.2601 0 1430954.19 1683026.859 0 1769360.119 899200.245 0 1053113.428 0 1449450.805 0 3138603.297 2408391.028 1585525.087 6031307.282 936620.2474 0 1095761.403 725549.8975 520111.5279 1830548.044 0 1911604.511 1290128.902 1521341.796 1626594.604 0 0 7298163.011 1873462.614 1614383.294 4460550.073 2529701.316 334118.493 1239003.335 5677094.836 5343231.737 1526237.071 834421.2267 1509140.909 4772286.516 4140122.103 5131193.194 2497576.024 2335441.153 2006422.099 1017518.949 1027410.828 1403033.88 1343246.464 1195295.735 1265322.399 10219092.08 1859108.322 0 3003359.452 1912199.657 2869981.727 1223968.504 2131121.38 5404465.893 1783265.793 0 0 1501172.268 4507058.122 1229674.796 0 1143386.206 2248731.323 1772969.293 1438748.276 2360031.688 1523273.538 2265485.249 1591079.183 1508237.59 1247056.988 0 1140117.396 0 3930316.886 1656294.138 0 1752939.16 2905977.128 1525591.907 1230035.031 2163882.708 3580458.029 2447326.041 2863901.545 2180135.362 0 1044128.203 747436.0819 547675.8758 2283086.518 1011951.058 1313753.76 711010.3575 633379.2086 1025396.273 3122285.3 0 3192232.302 0 1991192.177 3267691.532 1723684.688 0 0 1987398.317 1076693.774 783988.56 1497712.922 0 559917.1261 1670964.514 4263815.184 743960.4666 3003763.278 1064369.512 0 3935586.101 2115147.692 1832876.711 10067948.6 1462255.347 1191763.121 1854658.115 1137828.678 991864.1083 6465719.391 2440240.594 3916174.717 1301478.1 C18824 Landomycin J M+NH4 Unique NA 860.3665 55.9 4 860.4567_55.7 3235136.766 3174887.039 2901432.032 3308200.057 3944130.994 4150769.133 5028261.544 4844944.884 4451659.546 5014287.443 5229726.168 5564897.782 5303479.612 5215232.612 6434972.366 5122351.882 5296323.616 5055599.158 6302498.818 5588413.794 4303999.135 5949391.999 4276865.167 4764473.23 5517079.565 4160210.449 5212272.212 4584798.711 5084077.329 4292917.436 4137257.004 5982483.922 4759800.592 4733964.209 5768934.092 5985079.793 4571442.208 5665296.584 4056176.165 6387916.857 5580775.848 4420533.278 4326813.428 5669875.286 3650491.564 4606453.52 2755257.079 3380879.541 3118438.234 2077548.561 3252793.152 3459101.352 3861681.291 4107783.727 5436787.214 4562732.539 5132356.877 5378936.419 5724677.895 6508346.311 5229195.876 4616229.667 5882039.99 6038374.745 5820955.8 4649964.92 4151341.158 3873119.687 6290955.469 5122038.114 5992053.04 6249204.269 3659285.42 3858346.343 5704617.749 3981083.163 5333092.459 4862524.031 5606344.56 4048954.77 4642001.666 5417579.088 5290609.633 4914925.158 6025984.373 4526980.605 3583540.295 5357909.608 6088264.201 5687983.885 4209794.243 4349431.263 4704952.763 4620558.744 2773055.614 2865144.475 2291821.931 2111098.203 2831962.377 3672510.37 3512380.04 4818747.949 5571126.221 5290566.375 4671608.552 5002503.106 6236525.598 5327955.565 3559768.362 3648316.998 6459634.549 5514935.141 6106723.044 6059620.382 5122294.394 6157241.837 6412745.091 5297976.195 4515757.224 6223351.621 3862728.926 4247490.455 5402228.146 6357184.612 4458935.543 3853788.191 6453385.394 4876902.594 5104611.569 4637987.02 5051089.882 5035368.541 5438811.318 4485643.345 4568132.805 3586016.473 4711110.376 3701017.76 5423377.37 5366265.175 4273392.586 4540486.902 2607255.431 3377938.288 2564657.63 4159262.82 3222087.928 2526712.794 2607101.842 3902715.883 6658263.874 4309572.272 6096560.194 5562067.262 6318566.544 4544863.537 5024493.964 5130104.902 5099413.335 4613587.689 4548883.405 6334686.251 5153891.035 5968477.212 4673484.29 5258846.685 3994855.092 3601368.881 3077252.943 5674898.506 4920341.776 4969816.676 4363398.196 3759384.356 5037077.925 5565739.686 4900335.366 4878800.27 4611100.02 5279698.072 6194450.419 5441339.666 6227283.17 4119265.33 4845444.439 5030944.657 4328766.277 3070870.269 3452229.815 4200130.196 4491516.944 C15730;C15731 Chivosazole C;Chivosazole D M+Na;M+Na Multiple NA;NA 860.4567 55.7 4;4 860.5631_58.6 0 0 0 0 975649.1409 796621.7669 947980.3709 1143849.701 1185485.924 1695606.933 2162151.425 1901658.699 1958897.471 1333816.645 1303865.147 1406234.544 902188.8325 1047980.064 1854813.554 1323275.107 1601880.706 2037170.883 912017.1154 1239827.147 830054.2564 1722455.941 1678603.654 1688546.516 1513451.94 1408496.44 1100667.962 1330945.137 841862.1537 1294436.068 1298359.361 1533188.45 946511.4147 1445474.241 1112993.549 1486102.168 1489586.154 2707061.383 1514766.214 1351697.756 1505006.678 2720280.035 0 0 0 0 0 0 1065131.238 2558010.118 1510433.384 1865178.985 451596.1554 1829997.939 1627200.868 2125841.958 1507639.614 1319739.436 875868.4478 1490833.349 1503117.209 925820.006 1647707.793 1346738.382 2426259.79 1874348.034 2573012.775 956969.1761 0 0 1571523.607 1797784.17 0 1036606.348 904208.8535 1152012.559 747587.4398 1134026.827 1084549.198 1103627.911 1967474.237 1796024.475 1564485.363 2209317.149 1451211.029 2320124.376 655456.2198 1125084.836 1424341.141 2619754.202 0 0 0 0 0 0 1950122.864 735375.0578 1402243.237 1038701.33 563126.827 1194910.838 2528684.755 2874624.326 1166945.188 0 4483744.976 1217864.827 1666225.654 1781996.015 999212.1271 1030453.872 1149309.596 1201610.332 1548085.909 1482644.211 0 0 1151736.884 1367159.46 1362938.311 1290391.201 1443267.296 1235482.617 1371331.703 1691746.214 1477745.425 1905428.53 1459879.389 835205.4853 1449815.965 1660315.106 1585431.086 1487501.526 1643505.825 2044672.649 2190240.668 1112543.463 0 0 0 0 0 0 1108194.084 892390.6842 1895629.127 0 1125180.913 1083292.665 1314734.531 1127860.733 0 0 1873134.949 1348419.295 2574890.336 1658089.373 0 0 0 1358952.902 0 1473440.553 549878.6428 1070964.009 2122718.62 751364.8023 490402.6467 996217.0404 1213655.621 0 789716.9325 1116906.244 0 0 1728388.462 2951468.129 3044818.865 1683500.062 1061940.118 1224220.075 2133700.1 0 0 0 0 - - - - - 860.5631 58.6 4 860.6726_70 0 0 0 0 0 374237.0957 698892.8863 717076.8381 629014.6728 926113.5331 747224.9825 673333.1005 0 754745.9865 745991.3899 1273718.164 712042.3989 843108.3577 980380.3339 679109.598 537327.1335 1147382.21 0 827401.8094 8648524.32 650788.0586 340213.4056 0 678646.9567 959216.8735 611145.7258 780528.1079 715656.1453 935819.1341 937349.7615 0 0 1039991.646 710965.2516 659258.6576 889405.6074 688400.4779 936224.694 894473.1679 340706.5255 0 0 0 0 0 0 0 660760.21 1584800.277 1050135.042 1030492.791 763630.9106 537859.8084 1001993.936 633236.5988 1021165.677 740365.151 973945.9654 648129.0397 794636.5591 644257.2698 650845.759 887443.5785 297799.5751 992710.1763 507563.8018 871134.5919 477616.4553 397121.6096 947534.0506 941975.1126 900540.2374 862874.4509 1141011.652 483456.0556 999315.5509 1210983.261 620768.3495 1419163.457 625617.1892 789781.7867 370114.5995 1701692.224 1045044.33 762586.7557 389982.2922 1036300.446 3869513.516 0 0 0 0 0 0 0 444697.1177 301571.0861 438455.2427 794554.57 769971.2859 1021684.791 890146.3494 1063956.421 935058.3892 0 1620237.303 314405.4029 2450125.465 1874518.77 947955.8835 819897.3584 1269748.418 793939.6188 624760.3946 693565.9156 248076.8546 103580.8312 690029.0019 935013.4095 538409.3645 619492.6216 459179.8883 778329.6094 2571444.248 536582.7087 824783.6625 666829.7872 1859044.043 769533.5066 3660207.641 1179200.2 720784.1163 524060.5029 874865.9621 602631.0783 487175.7911 3119004.909 0 0 0 0 0 0 360851.5903 249022.8989 1917435.28 569776.9689 576424.3518 541374.1062 600392.4648 1691304.22 776985.5978 2994897.539 410900.8733 575311.297 1783497.601 781719.0755 0 0 0 0 1724485.232 438989.5351 287772.0552 2641673.839 1312944.697 1103365.711 367727.0746 606466.3499 672308.5331 2154780.741 620525.5299 562613.987 5882417.513 467347.4763 564796.1734 572381.1678 834562.9746 637063.1285 695459.0748 476199.8807 492164.356 0 0 0 0 - - - - - 860.6726 70 4 860.8201_61.3 0 0 0 0 6118102.255 3040718.217 1548407.566 0 0 0 3857607.135 0 0 2206326.408 0 2799039.406 2876269.552 3621509.502 4038742.734 0 0 4262863.151 0 2755717.665 3886342.28 3178641.495 2174620.441 0 1785161.722 0 1800753.231 2322947.695 3026372.541 1440130.294 3329973.361 0 0 2317587.92 2033511.282 2116403.97 3883497.957 3349336.523 2353749.875 1983882.674 2680283.381 2116127.308 0 0 0 0 0 0 383116.1978 1863040.694 1285999.187 0 3197358.419 0 4045362.564 0 0 2085226.655 4739844.51 3161009.162 3637444.355 0 0 0 0 0 3001827.009 2461256.936 0 0 2509414.807 3976637.506 4096346.138 0 2966247.717 3474394.661 3216478.667 0 2158570.245 0 2475418.183 0 0 4691020.088 0 2605051.488 3113375.651 3426117.323 1533539.121 2535027.937 0 0 0 0 0 0 820755.4 0 1515818.487 1652637.861 1905679.461 2340178.878 0 4356489.191 3041540.927 0 2883552.734 0 3374963.629 4050496.048 0 2556508.97 1828696.804 0 1828100.622 0 0 0 0 3318428.555 0 3259605.14 2949758.418 4926070.538 3099923.126 0 2603783.907 3774201.485 0 2877039.188 3017424.436 3955550.867 0 3122097.352 0 3884871.949 2685722.56 1671334.29 0 0 0 0 0 0 2060252.844 1268457.786 2452311.952 1307817.501 0 1682424.107 0 3316647.831 5700900.12 2642384.542 0 0 4087903.94 2706209.467 1400536.282 0 0 3164519.561 0 3218419.754 0 2102227.15 3838024.449 0 0 0 4471584.932 3556305.694 1865926.568 0 5921736.145 4097724.409 0 2309283.062 2577831.924 0 4763411.235 3468573.291 1784025.532 0 0 0 697428.59 - - - - - 860.8201 61.3 4 860.8793_66 0 0 0 0 0 896237.3022 0 0 1587797.457 3861257.364 0 0 0 0 0 0 0 0 0 0 1457500.688 0 796983.5103 2165771.54 1039263.019 1488126.833 1505409.551 1465413.852 2870533.101 4655005.749 948507.3346 1561146.047 0 2276515.721 4838292.623 1027110.031 1308256.21 825463.9609 0 1457822.265 3215103.726 0 0 3064625.735 1724312.249 1283912.822 0 0 0 0 0 0 0 0 0 0 0 0 0 3509074.581 0 3539153.121 0 0 4162290.69 0 0 1700432.584 1206317.373 1082340.95 0 2168037.212 0 1147157.967 2234681.783 0 0 3419112.117 0 2117063.1 0 2426588.569 2868490.379 0 0 3742156.605 4901634.328 0 0 2634617.499 1007584.252 0 3220418.343 1396867.477 0 0 0 0 0 0 1267428.48 937295.8231 1618470.047 0 887735.4551 0 5901660.888 0 2028450.625 2405160.373 2111280.587 2336927.895 918311.1487 0 2288548.378 0 1348543.973 2279519.864 1621579.927 0 1474851.812 983523.5587 1639372.466 2018784.306 0 0 2337788.607 0 2235330.137 2591849.007 0 0 1121409.741 11195281.2 1501744.126 1087201.371 2269100.886 1426990.763 2088273.535 1600082.059 1229409.046 1177779.908 0 0 0 0 0 0 1433084.854 2316575.191 0 0 824853.8982 902812.667 3803118.077 0 0 0 1606854.817 1911313.323 2813746.352 0 0 9523782.263 0 3063536.37 0 1110445.204 788152.3156 839851.5528 0 0 2456153.239 955637.8431 0 0 1319550.234 2109044.691 2035173.024 3084948.081 1319957.555 826032.7223 2625731.366 954141.707 2869180.537 1161150.612 1175232.21 0 622231.5713 0 0 - - - - - 860.8793 66 4 860.9878_60.7 1024188.718 0 0 0 1256835.57 811662.2218 948352.7258 1227909.454 2326599.811 2288981.117 2421176.684 3260391.812 2075158.106 3109438.093 1038807.518 2388772.426 1038543.836 1629160.711 3323502.273 4222963.747 3291158.771 2242503.003 952787.525 1333761.45 1134068.424 576540.1466 1260625.196 4473230.138 3590488.905 2870276.279 1000889.985 3024592.489 952049.831 1703569.425 2208700.149 3467257.308 3053320.304 2327986.379 1941320.615 1778890.697 2618860.48 1568181.297 1995165.184 2976275.382 746891.3317 824037.7172 0 0 0 0 0 0 0 0 1367613.128 2801768.283 920341.1653 2635320.706 2218470.903 4272210.57 2007048.224 2081908.289 2956420.824 2397081.558 2127481.661 2372966.343 2240772.023 1962097.631 879554.3531 1118429.138 1359295.611 1879991.229 224707.6827 530930.6105 2888816.337 4368707.993 1163468.528 2211678.994 1077292.364 2116474.542 2370867.377 2647245.119 2221322.83 1819304.814 2116028.15 3196810.369 3639410.282 1409712.598 1512474.777 3341065.31 1460640.666 2587003.088 814659.5584 800720.5552 0 0 0 0 0 0 726527.0845 127754.3243 2165613.429 1532689.478 828599.7388 2115671.688 2437244.402 2715040.174 2643126.366 0 0 2737727.187 2702886.496 1764020.819 1318143.139 2276329.377 2405536.815 3458377.304 3142155.945 3539699.509 544057.6171 410139.6206 3462200.271 925213.0878 2797885.679 2285748.315 3518096.725 1846965.55 2296874.103 2879128.284 2454404.14 988899.0471 1879902.39 1008274.856 2746480.249 2265241.753 1683441.908 1362533.979 3717048.061 1067623.539 1311493.472 1134897.665 0 0 0 0 0 0 701480.6647 1033779.914 1628383.88 1670186.794 1505260.851 1600803.956 1234803.733 1440845.204 1712440.044 2326487.962 2264040.591 1392149.362 2007448.834 3577599.635 1413593.569 1338491.317 2386774.894 1879791.933 2490404.39 894279.6175 696716.4914 1939908.999 2259890.753 2873042.4 1108338.536 3281072.612 2727543.1 2020808.703 2336770.585 2059714.504 3430484.407 1971254.143 3552676.546 1897279.931 1619593.381 2182178.606 1507374.056 1024787.277 1692941.523 0 0 0 1483500.675 C17111;C17112;C18732 Caespitol;Isocaespitol;Fluoroglycofen 2M+H;2M+H;2M+Na Multiple NA;NA;NA 860.9878 60.7 4;4;4 861.5675_51.3 1910767.837 0 1815801.437 8239902.674 1270164.86 1991812.799 4968784.677 3224023.87 2834132.044 4502084.504 4961140.659 5893085.506 2861407.791 1266157.609 664845.1926 4329275.307 422651.2266 1260653.877 4090383.316 2082897.041 1425427.419 4264302.645 1427131.451 277506.2747 1420495.939 1590529.143 780149.9212 2958122.84 6120812.056 1530559.183 3527221.915 3632942.29 949914.5982 827395.165 2073049.117 0 0 3192953.71 2068932.142 7909265.286 510728.4597 4677285.657 5649013.337 2791850.173 3059043.107 0 0 6641461.232 19637816.66 0 2226371.892 19733539 1104156.321 676339.9779 4900963.448 1206333.869 3089240.636 4268506.146 2354917.341 2720679.795 1870525.795 4459212.512 9523782.998 2382387.512 1948693.127 1055047.228 0 2685112.065 1201583.451 2885870.743 2977348.535 2073423.336 610199.2797 1095875.163 1271793.092 2563096.527 1642529.89 1261073.938 0 7406131.934 0 3909413.471 1442485.187 3093476.502 2193553.885 3340639.642 1442578.773 1685875.115 1085565.235 3778021.991 998296.594 2186916.946 3466638.365 2080845.715 2014771.888 1916902.522 0 2308551.489 2209646.9 8282934.951 0 0 5427305.698 27504.26589 185093.6541 3518824.839 0 3263496.505 1586794.984 0 2911373.502 2086028.809 7571850.812 453470.538 7268248.045 1860511.603 3116264.06 4535053.338 1830111.97 2472456.433 0 0 0 3146812.88 5050004.017 849804.9891 346532.0503 3099497.786 1894401.914 4171562.051 0 4497384.208 0 5433037.58 7981350.32 498693.6124 2029154.706 6220953.263 12954664.61 0 0 2674555.359 2065793.171 2080649.291 2155115.734 0 15171648.91 4808156.139 1108092.026 1101972.008 1601585.989 1130971.874 2386925.906 1344614.959 0 1523769.95 1574506.519 3384937.125 1381768.614 1452659.131 1983244.299 3270338.525 0 0 0 4358942.823 3394435.897 1108048.04 1226832.632 2128447.577 7638631.047 0 1749788.872 0 2171984.672 0 4389782.92 1632857.769 4855690.52 2655225.53 1472087.864 4571429.136 3517885.001 0 2379094.888 1509092.709 1332414.2 4723878.725 7420847.442 6006915.447 1534458.454 - - - - - 861.5675 51.3 4 861.9875_60.5 0 0 0 0 0 0 0 0 0 1098372.838 661870.3619 569952.0552 0 913585.213 0 0 0 11302521.04 0 2060782.629 2104287.214 0 0 0 0 0 0 2227769.915 0 0 0 0 0 0 2311671.375 0 553018.3972 0 3229624.633 0 4233540.875 0 649490.753 3971680.339 0 0 0 0 1778684.389 0 0 7837660.065 0 0 0 0 0 1512518.572 0 1310206.06 0 0 0 0 946615.4522 0 862729.5999 0 0 0 0 0 0 0 5608255.127 1025736.331 0 415994.2931 1784161.923 0 973225.5037 0 1465183.022 0 0 1455315.703 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1351956.43 0 1203641.484 0 0 0 0 10209634.11 0 0 0 1027854.63 0 0 0 0 0 0 911634.0392 0 0 0 2216655.616 3213660.258 0 2406082.858 0 0 967372.1203 0 0 0 0 0 1202266.907 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4770895.504 0 0 1416775.15 3957087.403 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2458026.207 1681310.759 592424.6021 0 0 0 0 2327922.098 0 0 0 0 0 0 0 0 0 0 - - - - - 861.9875 60.5 4 862.3113_57.3 0 471086.4435 1014339.39 3306859.053 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11453002.36 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2889378.798 1110255.995 2840867.09 887491.0928 2432947.688 1872341.508 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2810586.893 2064945.326 0 2027125.913 1965423.5 1655520.453 0 0 0 0 0 10074712.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1588312.932 2580389.264 0 758757.401 2054499.241 1585481.23 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2635910.113 1860159.801 0 0 - - - - - 862.3113 57.3 4 862.4541_55.7 0 1514147.813 1819866.677 1491426.223 3477027.746 1905245.163 4415871.333 3845193.412 2725160.869 2877635.189 3965552.076 2724780.558 3138377.218 3749973.347 4327904.513 3369287.675 2927396.567 4278451.815 3264681.297 3125524.9 3517434.935 2963310.171 2024725.787 4260807.201 1702872.479 1990785.373 2105654.257 3588553.58 2789333.473 2987246.727 4155161.059 3115120.976 3682889.698 4027368.225 3450203.591 2234276.761 2436095.962 2804944.343 3799010.656 4353480.655 2819786.835 2845817.506 3266475.777 3484212.683 2500497.123 3859453.252 1358639.123 1587283.033 869409.0009 1461784.438 2020490.856 2138153.218 1946873.973 2811605.57 3448836.532 4355451.36 2334450.781 3698910.453 3298635.734 3969190.862 3540497.502 2505728.393 3491570.883 4574100.588 2868429.44 3556831.575 3696756.74 3873198.384 3816198.316 4093904.08 4104805.554 2761896.116 2016723.459 2543761.768 2914211.607 3160997.192 4289686.764 2939329.718 3039535.729 2080628.821 4065903.683 3592103.381 2886869.06 3003349.7 3056316.092 3202901.457 3447568.082 2817737.783 2245253.244 2783029.021 3128304.963 2663955.085 3452396.483 3025895.245 1984194.017 1027257.61 1551131.958 0 1116652.804 693642.9871 1506607.14 1579056.873 2813563.411 3350551.477 3768401.861 3642554.086 3798300.761 3973009.161 3456388.59 2464111.904 3932170.053 2419873.608 4239012.771 3519494.601 4114005.358 4136682.67 3802759.331 3094729.93 3982151.049 3617204.395 2915953.153 1113235.758 4126532.28 3943590.42 2055462.374 3192435.344 2116992.116 3515096.347 3765911.774 3581410.829 2904048.246 3145791.536 3126081.437 4269818.076 3790670.111 3103551.037 3931374.168 4017970.897 2393983.781 2504606.983 1941573.417 3374624.45 1360471.054 701617.1616 1477059.345 1447843.892 2604664.82 2087762.457 1678341.079 2907787.545 2435132.289 2549329.14 3675976.308 4186299.763 3708850.673 2824310.132 2966105.518 2785950.531 3141308.873 3516391.039 3880954.957 3969331.402 3734499.056 2616234.067 3601779.567 2255635.623 3496734.039 2416676.476 1997609.538 3884435.457 3141797.155 3575271.728 3368110.034 4278851.749 2282426.639 2546066.978 2784443.671 4301279.652 2791589.265 3445942.758 3368993.309 3261303.58 3764801.338 2187302.57 3538457.693 3444807.402 1740340.357 1688996.285 1600567.571 2114921.339 3556892.003 - - - - - 862.4541 55.7 4 862.5084_70.5 3524264.51 977178.8468 0 3752664.607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 409469.3499 2459911.53 3293638.266 1236102.095 1009665.971 1395580.736 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 768858.0558 2340317.308 3925387.773 4254710.454 867313.6487 3256717.429 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 850459.6251 2251539.749 943547.9878 2883496.569 1692352.756 705533.3326 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4015481.924 605313.9241 1164303.773 1607929.109 C12796 Erythromycin ethylsuccinate M+H Unique NA 862.5084 70.5 3 862.5594_58.6 0 0 0 0 2600303.752 0 1343190.879 1521004.572 1453138.772 987925.5407 1870181.217 2599749.477 1375945.118 1708178.301 1098657.579 1795314.139 906722.084 996186.797 2766461.863 1883957.927 2280773.784 1418390.408 450872.6246 1012506.449 0 0 0 1761602.777 1590303.9 0 1565411.518 1864495.946 702582.336 1051305.706 1564001.55 0 1097189.857 847457.1747 893968.2974 2154383.833 2442322.994 722748.726 3657212.689 1353066.113 0 2619667.176 307958.7244 0 0 0 0 0 584202.4916 1182192.313 1088649.982 1576571.001 1473911.487 1869821.754 2052555.454 1748071.72 1406119.776 1818306.644 4991579.764 1810900.299 1028625.024 1527389.826 1314101.458 1614505.325 794087.8872 1536048.88 0 2300308.136 3464074.6 683602.7768 832255.8987 1812203.865 1935358.547 1356979.37 894151.6186 1742459.852 758131.5029 2134091.87 1086618.874 1526908.16 1249076.383 1753411.652 1263668.204 1466106.486 1511441.481 1648309.765 1453773.995 1149041.442 1673497.601 1833461.67 0 0 2376745.241 0 0 0 0 0 502941.5117 692548.5424 591093.8059 1685590.623 1169353.017 1505054.778 1169098.789 0 3388970.829 1135161.968 1234616.183 1265285.187 1374721.517 1607910.008 1080128.1 2230473.018 1715430.025 2262163.415 1445968.958 0 1455143.884 1967055.619 1332400.629 1567288.026 1832603.967 971897.2699 1603699.564 1615845.815 3245881.043 1383969.766 2709089.104 2531634.889 3793937.76 1013850.585 1545795.229 1028985.131 1668474.767 3262402.153 2066887.493 1948995.695 0 0 0 0 0 0 0 0 0 598977.9136 784433.5375 0 1091221.835 3439466.344 0 0 996481.9313 1302428.184 0 1507770.528 0 0 0 0 754063.7753 1125839.415 520496.1912 4296775.871 0 0 1152027.185 1849306.67 1280200.677 0 2126054.159 2140651.809 1662989.599 1419623.731 1152109.294 1046120.694 1719840.921 1729757.691 1346721.751 1436000.745 1235893.772 0 0 0 0 C15766 Halstoctacosanolide A M+NH4 Unique NA 862.5594 58.6 4 862.8053_65.3 7901026.073 4151673.083 4119864.765 4767281.551 11053256.63 9601755.122 10359623.52 11828004.92 12183591.81 14102790.24 10716034.83 13521085.74 9275470.734 13317339.03 13132511.78 14907932.23 11579646.94 11588863.28 12525478.56 10451001.36 6919168.288 16690252.01 6690921.377 11653298.04 10884280.18 10226775.84 10069424.95 10759510.85 12280452.72 12990394.95 13414520.63 13406168.38 14207259.7 9028152.24 11150741.12 12507499.54 10112587.68 12873649.8 9335223.856 9401941.153 12851496.71 12868850.51 12417452.31 12197812.39 10208832.39 8760405.554 3326649.048 3005614.058 5792040.753 3582747.029 4566133.221 3497301.246 8659574.27 8811707.6 13135087.9 10414168.54 12312503.63 12197291.27 15033240.42 9311498.71 13981839.85 12974040.48 18414756.94 13683953.61 11257372.18 13191150.47 12265162.96 10020427.12 9724442.249 10030573.83 11099205.35 11086758.77 7988243.822 8073807.194 10941301.56 13130834.4 12949340.2 10953211.42 10009969.93 11289038.42 13055059.82 13203690.57 11275031.54 12148329.78 10547811.47 10515663.19 11487273.27 11988008.53 11313135.62 12255345.29 10400101.84 10309768.19 8712816.414 8957429.908 3449190.051 3376135.493 3738706.135 2825924.503 3582446.786 4882968.071 6181617.55 6662489.881 11850765.96 12423340.21 11149210.87 11187346.57 10111039.08 15368323.05 13201966.62 8922282.266 14953999.44 9759174.562 16861026.3 13745689.03 10003230.79 12228467.07 12864073.75 12222703.82 10185651.24 13157205.87 7123657.899 6924549.822 10439040.59 13505561.29 12109433.34 12267391.56 12243040.1 12923333.8 13511128.51 12379536.58 12574898.53 10627995.45 10987037.86 13030535.3 12273153.36 10275571.99 10414721.87 10518997.68 10670215.02 13205117.47 8430075.155 9808786.755 3405872.31 3404957.629 3119000.877 3224551.072 4442179.54 5509971.301 8357498.754 7875023.364 13616450.74 10513760.94 9628149.889 11669376.54 11198514.69 11933721.96 12703390.88 13770874.6 11415964.41 9820984.948 13696244.36 13980657.54 13549578.54 13650937.89 10633020.59 16479374.31 11403194.02 9027290.749 7553921.708 12691449.77 11002800.85 10072112.46 7166653.597 11405907.42 13280736.81 15072492.52 11527938.65 10668715.6 11161157.92 8895240.775 11982821.38 11982301.73 13214419.73 10627158.23 13814245.55 8649419.312 8975715.042 4789248.375 4763758.202 3611936.342 6161833.103 - - - - - 862.8053 65.3 4 862.9845_60.8 241908.6893 2958578.438 0 0 612364.5328 3341229.183 504157.9846 1985110.829 1408548.738 385354.1479 1098508.986 2469075.215 1174274.22 1631132.388 848931.0387 1558270.364 772497.046 823229.7273 2649104.195 1666674.742 1444814.629 1536837.761 486875.4704 918272.3238 0 869947.6872 1708338.783 2280515.123 2012510.638 0 1876222.714 2067357.153 1352335.543 708551.7436 1942130.55 2631442.967 2507139.307 1321640.017 788586.6706 1754193.504 968914.7602 649409.1319 2454904.381 918558.0341 0 973572.4283 0 0 0 0 0 0 0 0 1140190.292 899026.7897 1430511.693 324768.3757 3034115.554 3329721.278 1536736.634 1544825.269 1683822.447 1881725.38 1489236.742 974726.7769 1532608.96 3268462.066 2614974.089 436107.8848 1294565.551 894910.6759 0 0 1092229.809 1521327.827 1746630.145 94891.48232 1288406.287 902424.3329 2108830.21 1446963.371 2558442.476 1139519.789 1635933.151 3086322.357 718521.3579 0 1256612.73 2360862.93 0 975988.6868 0 2279434.152 0 0 0 0 0 0 0 0 1889039.402 952114.6554 1228905.868 703129.2435 5188587.237 1136661.899 2067772.476 0 0 583481.97 1848061.561 2601392.757 895116.5579 754459.0376 919164.9299 2390275.982 1029450.574 1436786.541 0 0 1556875.993 634781.675 894738.4821 981117.0422 1018129.23 816770.0385 1623539.009 1259344.681 1475552.181 607892.9373 1593991.966 1132782.588 2754388.328 1598728.162 845899.3227 732933.5698 2028190.506 1776237.395 487506.5189 0 0 0 0 0 2275654.82 0 1093345.874 0 1707588.638 1118336.633 973550.1075 951541.2246 2496783.204 976383.5662 0 827776.0368 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2992654.635 6377095.48 4419492.987 4617231.21 6062432.064 4076390.63 5244492.545 3427348.714 0 3652905.814 0 0 1953088.514 7837914.125 2673862.286 0 9034856.661 1247639.181 0 2393235.906 3871307.956 0 5155861.851 2340755.205 2943322.391 4011890.425 2784555.22 4249910.325 2336291.309 3228032.307 0 0 0 0 0 0 0 0 0 2181322.183 4675817.968 1439323.223 0 4580793.21 3262321.868 1893115.722 2509661.468 1707358.694 5303112.144 2347577.751 1186167.692 4793555.141 4866747.319 2056619.944 3670717.452 2244661.252 7618681.756 3560950.024 0 0 4051868.768 4799648.594 3904520.839 4397347.611 2936093.459 2458071.683 5791883.879 4116753.951 5696422.836 5466357.501 3250011.456 3824400.875 5761367.287 2817416.038 4182912.428 2195025.379 3095978.547 5595962.684 0 0 0 0 0 0 0 0 0 0 3044214.454 4037856.327 3970648.098 1244224.248 8652923.02 8615902.829 3631756.117 5321560.557 3743831.099 1361608.498 3962116.89 5087887.872 4523146.236 4547029.358 4197985.022 4603332.853 3025194.451 4452868.388 0 0 4689584.935 3385695.562 3270313.418 4478963.175 2891927.869 2943705.638 4140717.044 5316707.614 4287547.765 3955796.075 3766827.965 2797448.901 3173996.749 1857397.059 2621295.094 1291168.154 3798198.313 3497901.877 0 0 0 0 0 0 0 0 0 0 1904684.298 1501838.416 1954900.036 2283339.406 1952563.073 2418207.835 0 0 3403355.952 3053026.13 4857879.083 2366644.762 0 2005983.163 3822929.401 5533575.172 5514213.303 0 0 6017320.667 2881550.775 6062356.701 4353729.531 2074318.255 1709438.949 4787264.994 5425596.693 8034506.347 3111333.241 5765306.41 4875248.782 6553104.978 3553315.082 4439306.375 2350969.895 0 0 0 0 0 0 C13867;C15952 12-Di-(9Z12Z15Z-octadecatrienoyl)-3-(8-(2E4Z-decadienoyloxy)-56-octadienoyl)-sn-glycerol;Thermocryptoxanthin-11 M+H-2H2O;M+H-H2O Multiple NA;NA 865.6269 26.3 4;4 866.0065_60.5 0 0 0 0 0 944215.1891 0 0 0 0 0 0 2801375.884 926557.1211 0 6238113.94 0 652676.7723 0 0 0 0 0 0 992623.4551 0 0 0 0 0 10258177.8 681854.598 0 999960.8239 893897.4755 0 0 1453315.278 0 0 868755.839 632284.3422 966283.7284 0 1228074.874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 828976.8245 1938426.139 4325239.841 0 9075656.42 0 0 0 1859635.346 0 663440.3615 0 0 546638.7285 1712631.354 0 418475.8776 0 2131194.139 0 600170.5638 841319.5336 4832275.894 0 824700.4895 544178.4574 444367.0031 0 0 1736470.858 0 0 0 0 0 0 0 0 0 1102120.68 2406826.853 0 683743.7438 0 1113225.958 764514.9457 0 0 0 1293121.657 0 3680251.274 1667987.2 0 0 2551141.664 0 0 0 1313143.434 825829.6308 0 779072.0045 4736102.131 252114.5041 863793.6052 2287677.099 0 1282889.161 1486349.953 744107.7638 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1434907.695 762712.0042 688350.473 722303.6297 0 0 0 726993.73 0 0 0 0 0 0 0 0 756458.9165 1298175.881 0 0 6000838.51 3907141.308 1578251.338 0 0 0 0 2606433.918 617030.2809 1170652.294 0 621369.7474 0 823001.1009 0 0 0 0 - - - - - 866.0065 60.5 4 866.0919_60.7 0 0 0 0 0 0 0 0 0 1551494.732 1390924.171 1206156.215 0 993037.4312 0 900863.9022 0 0 730795.2565 1438827.755 1268800.121 5113152.767 0 0 0 0 0 904294.3583 1270729.782 0 0 0 0 0 0 1421012.256 928522.6868 774656.2554 0 0 0 0 978137.9841 1471569.652 0 0 0 0 0 0 0 0 0 0 0 0 0 3554290.533 0 0 0 0 0 1283727.162 0 0 1245646.158 740579.7323 0 658243.548 0 0 0 0 723107.0049 1546999.622 0 1098496.866 791434.5455 0 940407.7673 675818.2343 0 0 0 0 0 2763175.382 0 0 0 0 6555766.755 0 0 0 0 0 0 0 0 0 1671004.912 0 0 0 618396.5361 0 1121793.54 0 0 875337.3355 0 0 0 0 2944126.356 459632.0198 969271.0647 1018667.212 0 0 1421416.279 0 0 1048917.22 0 0 1336931.983 2177516.961 1508150.161 0 1889461.13 0 1072092.754 1654334.771 647447.9809 0 1243861.975 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2492452.88 4536882.138 1267096.119 1018593.45 1729329.338 647491.3315 0 0 0 0 0 0 0 862247.7226 0 0 0 916186.4606 0 1726328.927 0 0 0 0 574301.3141 619771.7916 0 950643.1253 0 0 0 0 0 0 0 C00894 Propenoyl-CoA;Acryloyl-CoA;Acrylyl-CoA M+2Na-H Unique InChIKey=POODSGUMUCVRTR-UXYNFSPESA-N 866.0919 60.7 4 866.4015_55.5 0 1589711.945 995326.3423 1895207.863 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2368986.029 0 0 0 0 1034680.904 1566563.966 2454488.125 1607603.559 0 4102181.584 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1478679.078 1229346.993 2145168.326 2205282.062 1722842.055 815806.8186 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1569841.737 1971862.868 1516710.248 1436216.894 1592240.625 1276293.026 0 0 0 0 0 0 0 1510303.829 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1958491.423 0 0 0 2910790.607 0 0 0 0 0 5980077.9 0 0 4214065.502 0 0 2134546.711 1633582.851 1143556.564 1393082.52 0 - - - - - 866.4015 55.5 4 866.4916_55.6 0 0 0 0 0 0 1255884.816 1176658.77 0 0 0 0 2938061.84 1802509.714 0 0 0 0 0 1573964.842 1091831.44 0 1379580.899 3284552.322 0 0 0 0 0 0 2191553.656 0 1275266.363 0 0 0 1948753.051 2294194.187 0 2352382.541 0 2828725.476 0 0 0 0 0 0 0 0 0 3622375.242 1529941.003 2191240.894 2690920.624 1909391.918 2251959.213 2408562.09 1842758.933 2188272.022 2109070.486 2310895.892 0 3984090.984 2518280.269 1857212.982 2100173.824 2274376.565 0 2996225.526 0 0 1669963.358 1073656.456 1019962.877 0 2140160.946 2392778.034 2275787.577 2286545.752 2246250.452 0 2246467.444 2225467.213 2430013.275 3005376.74 1880339.461 2452732.017 0 3112103.645 0 0 1755501.551 2189822.415 0 0 0 0 0 0 1546322.963 1517042.677 0 2399435.607 1960233.326 1461690.336 1973483.538 2797537.387 0 2550914.725 2239537.021 1340431.649 0 0 2008173.874 1696421.977 2171854.203 2877138.442 3769848.263 2968679.654 963093.9265 1444995.533 2052152.259 2194562.3 0 0 2047718.387 3449770.887 0 0 3361704.756 2695623.092 0 0 0 3942747.095 2275820.89 0 3262260.134 3446490.84 2420514.39 2193038.062 0 0 0 0 0 0 1369359.936 1621101.099 0 1809503.837 1730659.087 1520495.666 2093228.03 0 3269432.616 5204486.481 1835202.809 0 0 2486582.259 3209053.957 4701310.274 0 2307348.879 2014221.917 1239455.37 1424316.463 0 0 0 1799798.8 1998199.713 4012582.199 0 2579595.454 2171722.553 0 2129152.869 1713403.831 2438552.276 0 2304832.176 2188507.248 1884334.4 1854862.793 0 0 0 0 C00744;C08990 Macrocin;Tylosin C;Yiamoloside B M+H-2H2O;M+ACN+H Multiple InChIKey=ATQIQIBBBWQWOT-QNFREAFUNA-N;NA 866.4916 55.6 4;4 866.5835_58.1 0 0 0 0 3273693.227 1985734.432 1303707.703 1461435.196 1931300.745 1405412.459 1291404.04 1354146.087 602492.9014 1236374.666 1529376.64 2883875.883 1775094.272 1501482.252 1817853.167 875580.0311 658715.307 3755662.771 862643.0703 2401032.721 1827296.761 2303347.605 0 0 4046580.119 0 0 2391160.752 1565944.711 2284600.35 0 0 1790899.598 2325000.836 0 1776828.234 2959789.681 2727246.843 4012213.378 0 2628833.574 3138488.435 0 0 0 0 0 0 1059643.259 1133540.611 2297695.675 1453302.727 1204557.559 2483637.974 1956210.859 1077522.377 1366094.996 2092060.067 4620589.311 2065808.734 1727856.767 0 1062800.814 1563450.337 0 2319807.038 0 0 0 396014.1414 1702321.785 5257512.896 3137713.564 1051976.309 1947235.108 1813171.399 3025887.729 2409213.059 0 2727488.345 2694049.694 1781564.547 2403454.205 2148296.109 1594484.955 1954139.733 1443901.143 1556427.352 1954406.449 1362630.293 0 0 0 0 0 0 1336979.345 1189019.684 1780095.673 1822680.597 1967391.382 2153261.846 1965837.341 2360418.676 2624193.665 0 2518534.313 0 2360654.154 1674253.381 0 0 1965841.688 1540206.19 1581302.747 1909029.441 1327492.384 1350775.4 1807850.405 2083616.338 2135287.665 1971461.218 1692232.664 2172223.672 2074685.566 1978262.767 2006839.877 1915940.414 6783705.348 0 1883306.981 2009409.628 1701852.483 1595619.555 0 0 1776144.237 1633900.867 0 0 0 0 0 0 1140663.065 1032261.637 2990294.86 1567280.954 947757.6694 1924096.593 1787726.252 2674825.861 0 2558006.92 0 1705898.245 3354051.001 2731357.116 0 0 0 2155706.176 0 625892.8947 518253.4606 2561322.941 1902267.847 0 0 1803252.486 0 3438819.905 0 0 5812597.92 2418216.241 2478435.879 2702549.181 2607354.499 2124332.469 2342933.921 1218063.839 896154.8507 0 0 0 0 - - - - - 866.5835 58.1 4 866.6018_27.1 0 0 0 0 0 0 0 0 0 3272879.883 2378650.611 0 3254795.979 0 1309517.885 0 0 0 0 0 2892373.286 0 0 4800780.963 0 0 4027244.633 12793481.71 1855953.412 0 5609200.471 3268907.819 0 0 2348996.192 13444043.43 0 4846350.368 0 3536600.687 3400228.504 0 0 2968041.464 2561062.882 0 0 0 0 0 0 0 0 0 6962145.179 3398302.682 0 4985601.963 4858206.896 0 0 1272353.423 4889955.223 0 4803285.882 6114825.035 0 0 0 2464091.697 15685399.12 4977468.658 0 0 3663730.469 6506879.957 4997723.931 7258503.14 4769846.373 5525495.468 5645292.022 5340569.944 7131514.821 0 0 4725948.474 3919077.015 3572453.53 0 0 0 3657762.941 0 0 0 0 0 0 0 0 0 0 3194271.415 3256865.301 2478642.475 2052546.989 0 6642885.802 11656756.13 0 0 0 0 5368889.945 15594694.02 0 0 6786251.458 0 0 0 0 3337092.797 3853540.342 4623279.128 0 0 3140206.201 4131793.736 3632638.741 3794682.91 6194917.846 4550109.026 12048343.53 0 2729001.626 2608664.53 2242206.154 4139970.881 4355428.162 0 0 0 0 0 0 0 0 0 0 1856922.924 3098157.65 0 0 0 0 16073882.66 0 0 0 4055271.869 2898573.634 3165769.139 4644691.098 3881493.952 3831052.755 9769098.266 0 0 0 2925987.089 6302225.4 3464482.001 2747496.222 3409076.773 5080939.878 4553798.67 10080232.06 4306044.086 3338200.133 4159905.318 5072172.463 3476062.845 3399092.595 0 0 0 0 0 0 0 - - - - - 866.6018 27.1 4 866.7079_67.4 0 0 0 0 377716.4476 405973.6544 2013794.747 1967389.341 1056287.986 3690481.475 3188425.555 4033878.186 623649.8921 1312497.69 2299802.698 2676669.495 1556268.172 2076760.224 2493864.148 2628158.764 2768405.258 2255351.318 709201.6817 689816.3275 539478.8375 510639.3342 974978.7526 2291627.646 2087586.874 2129234.585 1514243.756 2531951.179 1632764.131 798245.192 2607437.962 2045659.465 550760.9294 1333559.945 1305758.438 1410461.171 2367213.494 1648002.649 2470064.611 2063843.43 632300.7138 265522.0826 0 0 0 0 0 0 955410.5797 462181.0533 1191928.879 2549943.45 1989142.443 3126793.02 2201510.218 2848150.354 1979511.967 2570432.045 896128.9432 3259510.613 2783985.091 1752522.862 3955703.788 1106461.424 1610956.983 1385260.565 1516019.244 1397200.259 474403.5921 605320.2336 1239874.608 2775050.763 2994863.563 1138163.832 748336.7611 790997.2686 2141862.667 1704877.447 1393864.846 2075094.191 2128397.989 2169206.068 1015470.876 1234071.643 3993172.365 2243202.139 1297389.486 1998331.741 82114.73085 1194109.126 0 0 0 0 0 0 439893.6328 493697.2279 856541.2788 1081630.164 1565357.864 1098328.383 2482928.849 2784213.976 1263132.363 0 1316630.879 1532009.035 2049331.608 2878909.583 2189307.262 1605693.041 1086566.274 3141850.355 2618394.589 3324930.129 1696502.985 490059.5132 1007625.083 1759303.554 1430412.015 899960.3809 1582999.505 1306536.611 2898623.171 2260264.599 1804040.476 1122900.763 2256698.108 3839427.769 2844201.42 2150797.608 1051887.056 1763310.334 2156354.159 1833449.939 1322818.917 410425.1343 781282.9363 0 0 0 0 0 905850.8484 1541117.771 1249496.708 1236178.287 1115340.534 1030505.868 992205.7938 2317496.52 2207842.327 1789952.476 2604857.724 4360860.481 1109295.708 4111339.402 1443342.585 1743451.808 0 1797447.761 2456850.598 880315.3618 719625.6975 3889414.904 1185361.352 2181876.87 1771584.077 972087.9297 1143929.597 1502943.927 1471277.619 882272.7117 2664800.872 1107524.941 1310273.959 1488101.676 2001729.287 1064329.126 3293738.36 786664.3377 680500.0021 1794584.318 241253.2635 0 2690639.902 C16860 256-Tribromo-1-methylgramine 2M+Na Unique NA 866.7079 67.4 4 866.8565_65.2 2156680.582 0 718156.1039 0 1361572.205 800464.3544 910398.5476 1589015.252 2881289.209 4130031.749 4542871.139 4225029.692 1945521.632 1654771.368 2201275.605 2944650.953 1052584.066 1451273.359 2379833.073 3809076.347 4403247.297 3013988.335 1268618.917 3066779.715 2171856.839 1090227.219 6213115.644 5484488.001 2684817.525 2811848.028 2781735.958 2955302.341 0 0 2111595.473 3754074.541 2198461.44 2011282.785 2062811.94 0 2605991.998 1406301.465 3839881.72 2068352.677 1073029.957 2128494.916 0 0 0 850440.6208 1423369.814 1623397.952 1386764.495 1283878.618 2493220.263 1826059.969 2075447.983 2205812.629 1741045.125 2993037.141 4358547.405 1990577.052 2218375.982 2228068.207 2080358.965 0 2037462.046 2571293.799 2145719.564 1900900.835 0 2085138.167 0 1415033.258 1934472.968 0 0 1939001.995 10125185.55 1710366.234 1927131.219 2967221.488 1721763.421 2567858.47 0 2727421.591 1917788.968 2565736.397 2442853.898 2580481.135 2070517.949 1591529.647 1622810.957 1552280.354 1795313.147 1440405.376 4649968.403 2172678.888 285416.6687 3894249.605 971388.3422 689683.518 1427695.217 366801.2269 1217000.839 872051.5374 2415898.726 7144565.162 2206480.67 2564479.974 0 2511479.448 0 3842868.083 1672454.463 2727796.396 3273081.37 3269032.18 2306109.002 1810761.738 2398207.985 1193086.698 1702448.415 3408444.335 1515622.751 2046624.655 1575203.976 0 2412989.772 2684433.461 2410151.132 1314000.092 1155280.56 2405918.848 2019559.607 4320597.093 2244976.321 1628731.266 2736165.368 3734458.177 2637359.277 273878.8167 1119640.733 0 0 0 153648.0494 0 500099.5975 1455347.93 1592863.343 196909.0834 635621.3872 948438.393 2911924.733 2116287.646 0 4382625.352 4789763.034 3093471.03 2880144.457 2959856.047 834786.2605 0 1774404.904 2487153.592 2084725.652 0 451897.6862 4638702.206 1862423.374 1584288.121 2102042.964 3927026.887 3330666.971 2872724.685 2010533.341 4848179.986 3553586.887 1468769.996 3442948.981 1623342.273 0 3609144.304 2579949.904 1548089.221 1874211.937 1312822.185 1835927.409 352167.5486 3031116.89 - - - - - 866.8565 65.2 4 867.0057_60.5 1150819.85 0 0 0 4912324.44 4508064.818 2915169.816 3214747.482 3285448.875 3914835.277 3525094.171 2520916.625 3296679.597 4374143.917 3668325.995 4607819.357 3982752.338 3667567.02 3965115.382 3631438.111 2888702.051 6025427.032 2358501.287 4376517.193 5639794.518 5499797.216 3277245.831 2201921.307 4968276.796 4099776.842 4410430.014 3466359.784 4868120.737 5179393.454 5310207.095 3652821.6 4615637.323 4810758.621 3541079.995 4884834.953 5310049.25 6524707.467 6263719.787 4375740.461 4970951.294 4515399.053 0 0 0 0 0 0 1973444.557 2016607.78 4166182.026 3041060.638 3197139.567 2691924.046 3874994.4 2466353 3429217.761 3887607.367 5347115.543 4728722.753 3672461.736 3492032.613 3703079.08 3614720.024 3081746.392 3344362.862 3826424.194 4667044.405 2158148.95 2520225.564 4936773.016 4847089.369 4554216.952 3964262.739 4461021.162 4474242.715 3406722.074 5183195.291 5315721.095 5797489.316 5491962.002 4307993.945 4043928.691 5386323.761 4947311.043 6051624.329 4587491.465 5684290.881 4445770.594 4461827.418 0 0 0 0 0 0 2388959.987 1816473.06 4209057.004 3511681.902 4281458.511 4881162.425 3499314.088 5118100.876 5928979.487 1903388.25 1829973.611 2360648.576 5132805.792 3686970.513 3751068.729 4088823.376 4716717.766 4133967.582 4464341.785 4585012.85 1787751.199 2029650.368 5213230.07 4278155.252 4332614.548 4540140.834 4226809.981 5032708.217 4872513.317 3771857.105 5860796.425 4869565.871 5473761.085 5354985.022 5635177.674 4570445.861 4978239.592 5033884.93 4139478.011 5474569.992 3619683.311 3951462.774 0 0 0 0 0 0 2217863.062 2473017.225 4331389.497 3275235.367 3014123.077 3095900.796 4729952.766 4421603.305 3998501.884 4232938.869 2638039.339 3344171.993 5720766.772 5239480.43 4178003.195 3802430.229 3484091.557 4728992.175 4404284.825 2597314.436 2160189.498 5316294.607 5275517.543 4509122.3 2399484.53 4326697.897 5646710.705 6519562.771 5399731.53 4166415.442 5570590.304 5443550.368 4684435.75 5435068.859 4873497.844 3891374.873 5795696.984 3702449.923 3672814.309 0 0 0 2232597.791 - - - - - 867.0057 60.5 4 867.0915_60.5 0 0 0 0 0 0 2229627.895 0 0 973577.5641 1068470.708 769174.398 0 918597.0707 0 819383.5097 0 0 0 587524.1334 686274.6451 0 0 752486.7238 0 0 281541.2195 7006823.063 835469.847 0 2899188.066 880758.4285 0 0 0 895226.1581 1129428.163 409348.3451 0 3225551.117 0 0 0 714659.4015 0 0 0 0 0 0 0 0 0 0 2386237.256 682826.5683 644368.491 4445984.156 0 917315.7089 0 0 0 792962.5634 0 0 875486.8976 1039815.531 0 638455.463 0 0 0 0 699927.7263 0 0 796103.7266 785777.4217 0 886691.269 4394084.777 861372.8672 3847378.143 0 881115.7011 0 0 0 1006394.219 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1072310.151 0 1489571.985 0 0 0 0 1498118.855 0 0 0 0 0 0 0 0 4320198.718 0 0 544464.5664 0 0 750708.7156 891810.0809 859251.828 0 0 0 1701336.124 0 887275.5099 0 1780993.313 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1957974.273 0 0 0 0 0 0 0 0 0 0 0 1127842.681 0 1530324.205 0 0 1110921.916 762730.2303 1153515.931 0 0 1232896.289 0 0 0 0 0 0 0 - - - - - 867.0915 60.5 4 867.815_65.5 18088358.23 12272282.9 4958044.343 4945739.66 7158795.373 6997869.553 8508197.807 7672896.137 10894132.63 10837236.25 15993014.96 23598410.28 16238165.56 19286582.03 13519813.43 17925080.67 7369729.277 20675193.85 14678349.61 14110347.71 21178471.54 18721288.84 6911151.526 11550506.24 6770367.721 7277218.673 7943093.439 15916697.55 10806662.85 20003663.26 10971135.07 15312352.8 9960627.761 8113724.513 7640930.364 7619303.019 13168918.13 11091505.62 7765797.182 11421529.67 8376227.024 11290481.9 10509397.43 8061180.422 6906221.844 6579950.367 4582454.975 6648223.868 4317528.217 4397965.635 3933976.974 3861622.327 8885842.797 8992062.361 12882964.21 10992538.49 10011047.54 12340795.85 11702771.14 9823530.412 33936169.99 17206161.35 13710616.34 14061901.02 20965727.37 17874844.84 15641179.39 10647911.11 9646622.342 10218349.2 17987488.77 10572537.34 7589093.959 7543556.779 10079468.18 10671934.75 17118299.17 9230298.074 15927182.27 10815153.22 10339366.96 10931247.52 10261854.28 10324086.33 11104240.12 8464246.04 16060621.53 10255710.43 10688171.37 10328640.61 9781796.663 8877375.056 7520049.831 7446284.968 3039118.554 2930907.196 3773408.701 2693757.786 3221809.496 3316265.488 8560300.374 8141078.982 12291737.43 13253742.66 11792251.66 12937346.52 12296979.31 13375217.64 12056578.03 8284972.643 21800879.57 10750731.13 13497511.62 28126423.52 10995499.47 12133428.91 12586705.46 12046634.8 10497195.79 12773028.82 7639906.427 7840175.222 11087574.23 12828425.72 11456058.94 10854479.97 13058550.06 11404208.32 11064784.82 17792929.74 11172084.64 11009085.34 10467286.19 11400127.98 10690377.88 11720089.79 10277925.34 10733014.98 19767407.79 10200934.04 8486492.86 8033894.315 2698853.956 2030572.964 2212192.032 3398082.566 5058807.596 4659529.806 7422256.366 7825302.476 12106551.03 11960486.91 10628151.2 10936804.39 10933030.27 11201028.51 26853210.43 22261905.14 12004030.13 10880999.64 11808942.49 10884941.88 10731211.26 11722638.12 24796659.39 10950245.69 11790222.06 8685168.613 7972375.924 11704483.52 18424559.4 13783940.14 11127545.12 11205226.42 11882603.86 11225406.06 12083486.01 11631008.25 12896888.19 10691037.5 11234113.2 9700314.438 12827592.86 10177624.27 10380267.09 9473536.397 9617652.004 4722637.561 4373012.307 3740863.973 7716221.224 C20365 Decyl oleate 2M+Na Unique NA 867.815 65.5 4 868.0058_60.4 0 0 0 0 1225576.29 0 0 0 0 0 0 0 0 1971360.279 0 1726238.229 0 0 0 0 0 1870997.237 0 0 1181704.537 1055546.629 0 0 971941.8009 0 773516.3946 0 852046.1231 1245390.894 1054792.869 0 0 972179.162 1528917.903 1249005.034 1686103.041 1791469.55 861302.88 0 683193.4993 1294786.747 0 0 0 0 0 0 0 0 0 0 1170378.911 0 1380582.084 0 0 0 4307182.681 879554.0491 1561993.55 0 0 0 0 3951633.594 0 1079420.095 594415.2283 0 0 603551.0678 1825618.012 0 1459712.201 864822.5039 1006038.156 1665232.105 956102.9906 758045.8858 894901.8516 0 0 823102.4568 615108.7604 1163967.636 4144167.325 993739.4566 681039.8496 0 0 0 0 0 0 0 0 0 4353863.41 618800.6884 944257.3548 747774.1405 3658245.341 0 1196305.486 3163818.22 0 2462533.086 1034390.839 0 0 0 842309.7748 4752443.189 1229048.977 1866130.851 0 0 768951.4935 828970.9206 1001029.862 1140746.287 0 3316515.706 1293396.679 0 1110661.87 867576.472 1160317.934 0 1467534.22 939827.8213 1190334.192 1366729.984 891764.975 938108.0669 974953.2398 3636184.639 0 0 0 0 0 0 0 0 1185490.312 4845415.97 0 0 788796.3836 484972.8484 1059955.165 0 0 0 808896.8088 1201147.975 1116302.107 0 0 577058.7789 0 1315939.096 0 1178160.934 2545961.087 0 0 5813853.673 0 938402.8607 0 0 1235523.633 0 2701513.671 1173595.713 1170449.996 0 1036745.818 679710.665 1617716.371 0 0 0 0 - - - - - 868.0058 60.4 4 868.3173_65.5 9446538.032 9431201.78 3792793.169 8884230 7111049.894 6955803.335 6427594.079 9814281.339 8610139.065 8078460.919 8511547.736 9311291.932 7536106.466 9436647.901 7333339.602 9695722.793 9582747.317 6329684.083 7731566.47 7440689.389 7579823.465 9351782.968 5114791.346 9817915.591 7001539.614 5189688.581 8408804.762 8729016.116 7473186.549 10477850.63 8355865.328 8954520.706 8519169.692 7403440.512 8982823.602 8051609.337 6436215.589 7242809.771 6176933.568 8319258.006 9133973.921 9661330.516 8287999.351 7931947.815 4889800.454 4621970.797 11281246.69 2771040.691 10020083.52 13944537.91 4803790.284 5384035.708 5639144.213 5567581.346 10739221.44 8248039.732 9742663.196 7353374.804 11817372.64 8097785.224 13410824.92 8096051.29 9580806.833 6310183.196 8444453.665 7697186.036 7673442.57 9979235.127 8403853.957 7332801.68 8559760.12 9563897.667 4774441.641 5439784.526 9006557.747 8391468.082 8102655.235 8602614.18 7020839.403 8745707.006 8188980.121 9242846.4 8348687.98 8420404.191 9540237.319 6930580.85 7930450.905 6930072.646 9882602.644 9061075.407 7342816.498 6498876.694 8004846.554 6365833.29 5690824.68 7069469.794 1922561.926 0 1360520.741 8079229.393 8425169.952 3987309.637 5922519.16 7692678.303 7495841.977 8362047.367 9158629.763 10698873.54 10732401.89 7728735.052 10107732.37 7994396.585 11609889.25 7953212.739 9323027.71 7615659.968 11596421.09 8615699.061 7016001.478 10017965.66 6844865.774 5354124.816 8892354.803 7511190.888 7668844.823 8371158.609 9403099.93 8936203.945 8269674.969 6167542.036 8589475.168 7733298.033 6089706.781 7866809.015 5061105.636 7524558.214 5093189.648 7489810.746 6590831.746 8130580.223 4977239.887 6758597.836 6664174.673 9208383.55 0 2488553.438 6477063.321 6268828.58 4232181.995 6108667.069 6959718.652 6711629.725 6391749.798 5361128.402 8635685.854 9072246.374 9598925.784 5937135.739 8335178.043 7703475.503 6954414.435 8048695.668 8813807.67 5764806.837 0 9167330.883 7009603.033 6075231.116 6867232.527 8915859.295 9064367.036 11440341.36 8277672.058 9290859.509 6094091.088 8623646.223 9357992.104 8037764.513 5639909.785 8455532.632 11040089.9 7756247.756 9480344.314 9053551.824 8041788.923 7130572.416 7578417.829 13909767.76 12065412.61 0 7080321.743 C11269;C15527 Virginiamycin S1;Virginiamycin factor S;Precorrin 1 M+2Na-H;M+NH4 Multiple InChIKey=FEPMHVLSLDOMQC-UHFFFAOYNA-N;NA 868.3173 65.5 4;4 868.4883_55.6 1218679.73 0 1866061.559 2298998.707 641497.0086 3788140.593 1835602.114 2478203.634 1884726.991 3216836.479 2633964.538 0 1010602.578 2710841.752 2177005.882 0 2571918.4 1551909.43 2652495.78 2257252.079 2423935.374 3313633.694 2587673.844 2209681.551 2857034.923 3525917.105 1543109.058 1861835.919 3553214.373 0 2987251.371 2458202.679 2449281.856 2373049.588 2706375.944 1356697.605 1592669.87 3647361.393 2878160.426 2110988.747 2464825.343 2404467.745 1074050.475 3538449.778 2793993.031 1602688.256 0 0 0 2663396.303 1165873.111 1978967.935 2751988.24 2357909.631 2144406.418 1974500.776 2144770.612 3082541.089 2496717.571 2460852.263 4592359.728 2494496.364 3992328.341 2992175.791 1553513.771 2020556.253 2445155.879 2645982.774 2691507.561 2534714.247 1914085.727 2254255.825 3185302.969 1758734.664 2350781.757 2881640.494 3077371.363 2506145.192 2440065.77 3047007.698 2106043.126 2447135.007 2691378.99 2391102.927 1665597.834 2771295.632 1643759.644 2393192.874 2221150.215 3143637.993 2071716.094 2777235.168 2550620.433 2076736.269 1374039.833 1849885.104 1589659.353 1484246.733 3008603.081 2419865.143 1774281.197 2256521.967 2013776.467 2203010.628 2115750.672 2600511.904 2604178.673 2884220.684 2751560.813 2591971.912 2015726.605 0 2876563.302 2201726.103 1724054.997 2357726.307 2273744.885 2531644.289 2629013.452 2997910.814 1995563.384 1637028.548 2349600.731 4365471.384 2957885.337 1594712.814 1712834.39 2709971.546 3438653.833 2779258.53 2633336.871 1948731.764 2265525.435 2329356.844 2903156.459 2204553.662 2178822.122 1818790.954 2966086.861 3410693.361 1752892.417 2019933.035 2373936.418 2743905.554 1930410.183 0 1938876.328 2618660.557 2173600.053 2130719.429 2525491.07 1623298.535 1302888.04 2683215.16 2511447.868 2597672.439 2280188.13 2108722.168 2250733.212 2357696.597 2540899.979 2961954.959 2028378.636 2246559.106 7304496.045 2341096.805 2410075.62 1918094.41 1887473.068 2151054.866 2816910.771 2309154.064 2289414.068 2561907.243 2450619.086 2826604.341 2638929.934 2091711.38 2437529.293 1961231.857 2436492.783 2707873.664 2215847.746 2844832.476 2422375.201 2252070.45 2225199.388 0 1746078.917 2411431.102 2168273.757 C01945;C14061 Okadaic acid;Leucomycin A8 M+ACN+Na;M+2ACN+H Multiple InChIKey=QNDVLZJODHBUFM-MDZDMXLPNA-N;NA 868.4883 55.6 4;4 868.5804_58.4 1267366.458 0 0 0 1671367.622 1720052.489 1467605.436 1543590.086 1267425.677 1703109.711 1631322.624 1106760.567 1441536.58 1270166.144 1465148.608 2082364.725 1754306.254 1573014.326 1171293.425 1137108.603 1065722.392 1369089.123 1228209.964 1770552.389 1870859.26 1555612.435 1306913.557 919895.4885 1465178.109 1459151.419 1769088.629 1017392.839 1712072.99 1808947.338 1806033.803 7845660.671 916783.0991 983833.3145 1685544.804 1426070.345 1384774.316 1890066.131 1528775.043 1321032.066 1453305.227 1910701.034 0 0 0 0 0 2536963.9 570745.7912 532084.0337 742535.2767 461592.6553 1796523.703 0 1960550.797 0 0 2747589.759 1619385.836 2522599.61 1592219.697 0 1314339.938 1141402.557 848006.3497 1061982.481 0 2083508.714 1025697.911 451717.8118 1142571.189 2170874.324 1658735.982 0 1246406.953 1394446.464 1308802.986 1236366.02 2576121.793 2253131.676 2368929.347 1218325.288 1902949.062 2533859.176 1036076.836 2298470.334 972502.8679 792155.2364 777742.496 1931835.009 0 5975866.473 0 0 0 0 0 0 896081.8588 1214278.918 978667.0757 2225083.198 2062022.381 2979602.71 1312907.702 0 3171233.726 0 1688778.705 0 1967451.18 2832702.873 3073776.616 2590642.039 2601329.377 1020369.265 0 1006352.578 1718074.407 1109404.839 2219981.455 1867277.456 1405425.535 3055527.045 2129752.361 2034913.022 2516132.125 1781962.244 2361868.564 1954123.409 0 1392682.646 2394839.303 1162849.175 44723.97849 2752724.777 2584296.262 930271.5106 0 0 0 0 0 0 40975.45143 335106.1609 1030840.748 2150282.473 1174093.617 1462649.003 601849.9614 2599083.297 3547407.565 1473197.624 129634.1119 1356687.679 2531557.185 766208.0021 0 0 0 1465235.947 2813523.042 0 88210.26405 2419814.319 1203177.608 2016111.412 2276225.258 1672190.928 1697774.831 2619140.234 2281484.6 3046255.864 2729623.273 1097708.035 1352610.895 1085940.013 2957372.052 1142507.882 1759828.218 1524183.262 1923139.558 0 0 0 0 - - - - - 868.5804 58.4 4 868.7056_67.9 0 6341706.335 2436569.192 924063.5946 713449.1264 877433.2729 899892.3728 936795.4516 986592.1353 1423966.635 1031548.51 1296287.587 807122.1426 1386326.395 1023214.765 1330211.701 912420.1311 1127233.682 1447654.999 1104375.631 844506.8862 1612391.716 621187.8006 1251436.791 947822.7421 820305.5416 1302433.809 964722.2671 1225364.658 1408235.83 1455862.289 1100949.995 830252.3919 1160867.505 1251044.102 961562.4665 786259.5453 1363153.994 972419.7576 959314.8963 1230897.689 1455068.958 1521150.982 1273663.757 901652.5121 913940.1837 0 1316510.947 0 0 0 0 1228656.473 249360.8744 1825691.972 1522444.042 1041227.853 1011700.018 894256.0147 1527449.074 1794124.392 1151755.813 2256808.279 1573289.316 1151523.502 1125924.228 1344722.89 1196427.474 927748.6632 1011032.68 1174182.644 1283188.749 0 364293.4837 955171.6478 1867964.326 2008139.975 1179655.995 1648905.24 2460326.243 1554013.841 1068930.498 1231242.22 1656410.197 1515431.82 795233.3382 727786.3797 1412970.357 976305.2353 1853558.862 991101.336 869247.1346 873035.8656 294002.2025 0 0 0 0 4479083.667 0 392281.0168 487023.3152 2285823.161 1548298.814 1140610.785 1373210.531 1275463.767 1098354.263 1800146.587 682815.4318 1847694.153 977455.8187 1429992.869 1047417.144 1434085.646 1213321.968 1128963.351 1589307.221 1459056.719 1515726.659 461582.6111 541515.164 1164499.898 951494.1712 978068.1471 918007.6776 1772684.661 907320.5196 1380627.865 678265.2407 1880909.424 976523.3985 1228623.824 1157259.47 1476721.88 0 1554903.946 882657.8097 1180684.328 1310714.92 648791.3794 617929.1502 0 1394411.851 0 0 1540601.427 143351.2388 444205.7725 456960.8918 1707629.575 933250.8055 1150751.922 890703.9683 1158435.037 1139775.049 1697253.571 1337008.448 1097652.764 1047915.222 1797372.442 1825157.398 1965931.182 1916626.602 0 1003841.854 931694.1149 309915.6861 286600.126 1548212.623 1123014.525 2145550.893 1199507.542 1141084.084 1482738.818 1772722.327 1261929.444 1206915.162 1461912.281 568638.3648 642916.9833 766565.4304 1532663.696 2114703.015 1335701.732 768526.3734 628886.4681 3866920.135 728395.1906 0 615108.828 C04367 3-(35-Diiodo-4-hydroxyphenyl)lactate 2M+H Unique InChIKey=ZPJHINFPRQWKIH-UHFFFAOYSA-N 868.7056 67.9 4 868.814_65.5 14806861.23 5806753.38 7780914.305 7648309.959 11797101.63 14642372.66 14492872.7 13445156.36 12827971.46 13288136.06 9902497.915 13909260.88 12415480.72 14355101.99 14920737.66 15039668.39 14589322.36 16655455.74 14387594.18 15711557.56 11039642.28 18648561.85 11020873.16 14021165.07 10755343.92 14428572.22 12844213.34 12780184.32 15958948.61 16689233.99 14720517.54 15848238.94 12599212.75 16638811.59 16423004.02 15105322.62 13398180.77 15112763.01 15763377.2 14767063.51 17070194.56 15430046.31 12726268.81 16843749.15 11630471.08 14013570.37 6604303.118 5220163.651 3654098.326 7830088.34 8011522.667 7541979.45 11170549.81 9565825.206 18332720.81 16041756.15 13742452.48 13164484.47 17459234.71 15532688.35 20771039.96 17826359.78 18611077.15 13725239.31 17056930.91 15170146.26 14383087.03 16613620.93 11970612.74 12694392.41 15661302.88 13929318.46 10469683.29 9570264.074 14505609.34 15889624.64 15040622.14 10422767.63 12775259.26 13860467.58 15633794.56 13587224.05 13586810.71 15318284.63 14100433.57 13739753.74 14867182.71 15487867.61 15380856.08 12308781.47 14513010.82 14634619.09 9583196.755 9762888.876 4907809.614 5515056.677 5913967.581 5715940.023 6124325.027 7026491.087 9458426.773 11724092.06 14478541.92 14775927.63 15837940.81 13515680.3 13753784.4 16876356.36 15324887.18 9182403.863 14298836.8 16658152.56 14350063.05 15532388.08 16537635.42 15721055.11 15063438.62 14221453.1 14535846.02 16101698.79 10628358.2 9865589.272 15480939.52 18155962.96 14262272.63 15940154.03 16129389.83 13898887.6 13377170.66 13944118.55 17159405.99 15621807.82 11621970.06 11535897.38 13103194.97 15544832.66 11624709.51 15339237.49 15251893.06 12865181.39 12121669.78 10759249.82 6781956.439 5707017.991 4940476.467 5972585.655 8558658.602 9587084.61 8722924.745 8843676.856 13321425.86 16161245.3 11238176.36 14106336.17 13344660.76 16966902.71 14138773.66 15735071.15 14807560.32 15291503.64 17090183.71 14992484.42 15963052.12 16657740.79 16474230.67 15330962.34 14816562.36 10857140.54 9884998.336 13603136.68 15979501.19 15955317.14 14129315.85 15682025.84 13030180.28 12983538.48 14664838.97 14797033.57 7855971.023 15748181.11 15038450.39 15213568.15 17555940.85 12850287.48 13850296.86 12743197.9 13337544.85 8257045.732 5907719.026 5534774.731 8210915.071 - - - - - 868.814 65.5 4 869.0044_60.6 738949.4917 0 0 0 1951008.214 1673494.55 1392448.299 1097144.022 1818912.283 2167110.636 1624262.818 2095983.52 2147458.267 2099811.553 1836347.47 1993615.417 1512028.594 2082702.99 2215310.83 1809088.029 1513881.739 4130474.817 1414186.608 2231520.582 1759601.828 2671537.679 1820094.959 1440541.003 2567518.046 2068837.21 2406612.399 2562443.498 1908299.46 2068215.733 2975459.186 2038090.316 2137381.324 2502662.11 2036618.133 2590893.929 2839996.357 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1778111.495 2072701.83 2008325.524 1984002.867 2633106.006 2246338.098 1630196.662 0 0 0 0 0 0 1014946.548 986648.0978 2302573.3 1096368.61 2889090.54 1167341.859 2568546.955 1895037.1 2952994.049 1873621.729 1822168.9 1741028.896 3130851.29 2869659.315 2156502.272 2207967.505 1314867.623 2290392.273 2303683.513 819799.354 938855.809 2701337.672 2214774.09 2371793.66 1124415.129 1789622.463 2980684.378 4389698.765 2734105.029 2032897.461 4192696.344 2326408.751 2594249.594 2362268.695 1943200.936 1735849.973 2548637.858 2261178.835 1354771.616 0 3540501.589 0 0 - - - - - 869.0044 60.6 4 869.1027_60.9 1425901.178 0 0 0 0 0 575476.1837 0 0 908404.0046 864865.0739 2590275.491 634898.3095 961509.3262 1728428.109 0 0 588053.2879 722946.7901 1843620.114 0 0 0 698399.2188 944897.5183 881823.5778 2138929.739 0 851688.2471 7078220.331 2712910.171 1155982.907 673994.0423 577748.9929 0 0 1221933.485 1006178.449 831249.818 614988.2975 1037096.52 0 965504.1636 3340548.218 1972255.045 0 0 0 0 0 0 0 0 0 0 2522313.215 0 0 0 0 0 0 4470759.77 0 607076.96 0 3488798.781 330367.9939 251120.9181 1081977.848 2876226.931 0 0 0 2487554.468 6245817.854 0 0 3835506.13 311706.5992 2653760.001 3992038.451 669166.5483 753034.1432 2675522.233 2996210.106 397896.9804 1635591.801 0 0 0 628267.6006 0 2419922.947 0 0 0 0 0 0 0 0 0 0 632922.2288 0 984563.7679 0 6831696.346 0 0 0 0 0 0 1094588.792 0 976086.3087 1164347.515 0 0 0 1099723.22 0 617559.7566 1480270.251 0 0 0 1026728.875 899229.7367 1050127.264 871928.5941 1648613.835 2111310.855 0 2873130.147 679453.1725 6957766.562 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5367593.367 906912.6225 0 0 0 0 2573120.335 0 2606084.331 0 0 0 0 708068.9048 0 0 0 840644.9697 4638999.87 0 863972.859 6439522.197 1032258.403 0 773759.7755 0 1047155.275 4778900.299 1486905.766 1290654.235 1124336.415 4455701.584 0 557166.549 0 0 0 0 - - - - - 869.1027 60.9 4 869.3169_65.5 3290764.7 4846342.463 1866036.844 0 3515377.772 2131622.128 3438433.691 3122226.754 0 3342604.49 3743108.547 6860880.772 2966577.177 3383948.672 2432910.926 3532348.822 3043808.611 3217135.53 2641153.902 2199501.491 3169166.36 3302034.295 2672956.747 3350183.059 2522397.31 2287561.821 3310441.764 3465943.176 3386752.773 4838725.211 3608561.399 3750731.67 1739982.127 3587787.422 3111881.384 2705456.558 2732665.221 3013841.091 2036269.546 2858592.84 2322129.394 2872303.547 3326766.271 4218113.847 2480230.099 2766924.375 1006448.941 1972734.313 2042130.218 1069550 0 827178.8652 1782201.185 2944518.731 2729343.84 2517460.441 3218853.954 2558023.096 3425972.078 2850221.887 4715408.871 4464753.971 4845121.051 6130462.86 3965922.319 4726929.306 4348319.116 3959819.033 3010861.239 2458261.99 6935568.124 3218115.563 2377764.998 2143069.442 3610139.705 2531691.163 2915604.573 3000566.173 3133384.389 4385352.144 3842747.723 2679273.336 2245872.768 3084188.476 4994596.313 2898577.903 2614004.15 2427092.829 3445329.989 3267017.234 2341093.885 2038167.014 1781339.872 2549365.423 0 1342814.042 1358544.888 2219053.052 1239777.416 1616818.034 1457710.016 3014082.027 2970092.61 2780573.281 2764793.478 2662932.679 4262745.309 4280667.203 4059278.584 9376546.52 3652848.027 2929528.551 3385373.464 2946553.596 3601090.15 2899635.891 2565862.723 2690016.951 3611449.125 3312304.305 1730298.465 1971807.249 2871606.469 3745566.659 3911042.026 5217648.288 3556154.897 3523922.141 3425313.36 2969700.71 2922076.625 2804171.217 3259366.617 2737142.253 2877221.191 3322974.676 3054467.607 3349336.81 3041414.319 3435060.162 2956037.304 2684646.48 1633213.093 1247734.975 1212114.03 1724488.347 2386927.924 5673273.556 2302484.925 2554039.065 3146546.254 2371551.365 2208273.758 2207196.491 2691355.938 3119098.775 3044022.519 6609406.823 2898238.951 2693812.01 3936597.906 2788722.38 3117525.299 3462927.31 2604792.238 3094748.035 2589036.003 2426171.367 2426363.084 3072307.215 2885706.461 3825909.283 8068768.984 2731700.814 2991044.193 3064842.337 3837660.674 2643696.282 2335019.885 1868487.39 3128112.694 2444118.653 3964610.869 3986254.211 2769777.575 2335792.391 2770199.675 2084189.383 1628314.632 3162023.774 3287150.778 C06870;C09401;C09469;C10450;C10488;C17679;C19493 Carbidopa-levodopa;Eleganin;Graminiliatrin;Echinacoside;Purpureaside C;Magnoloside B;Estradiol mustard;Oestradiol mustard 2M+Na;2M+H;2M+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple NA;NA;NA;NA;NA;NA;NA 869.3169 65.5 4;4;4;4;4;4;4 869.5793_26.3 0 0 0 0 0 0 0 0 6614200.144 0 0 0 3648092.548 1022873.168 0 0 0 0 0 0 0 0 0 3962071.067 0 0 0 3303533.537 0 0 4032045.638 0 0 0 0 0 0 0 1138762.691 2370716.875 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2767690.658 0 0 0 0 0 0 0 0 0 0 2897113.371 2829050.013 0 0 0 1418307.196 0 0 0 0 3475479.673 3021174.572 0 2935376.847 0 0 0 0 0 967578.1259 765462.5769 0 0 1442661.413 0 0 0 0 0 0 0 0 0 0 0 0 0 1668004.05 0 1715402.794 1495025.561 2630365.177 3817473.988 2718693.712 2172014.192 0 1075272.13 0 0 0 0 0 8806758.202 4191707.389 0 0 0 0 0 0 0 0 2358463.512 3519067.302 0 1998767.077 0 3545542.88 3293578.207 0 0 0 0 0 3206684.209 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4649471.861 0 0 3813704.367 0 2101271.398 2617570.44 0 0 4999983.678 0 3835551.348 0 1886734.231 0 1716394.169 0 852677.5996 0 0 0 0 0 0 0 - - - - - 869.5793 26.3 4 869.5879_101.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 808616.1758 371044.3915 0 0 569043.5147 677653.5054 0 0 0 0 0 953336.5554 183008.5744 0 0 0 0 0 0 383794.737 0 0 900815.1333 740039.8956 0 724835.9001 0 0 0 464653.6581 0 0 758821.831 379587.1949 0 927015.5824 0 0 0 0 0 0 0 0 0 0 0 0 252148.9558 2709989.329 0 0 0 0 0 0 145561.7419 0 0 390461.3724 0 0 0 0 0 126660.2401 480140.3954 0 0 0 0 0 0 0 0 0 0 0 0 0 273655.61 0 0 0 0 0 0 0 0 0 0 0 0 235886.8038 220416.5675 0 365588.9962 337819.0033 346090.5761 0 0 0 0 212759.7515 0 0 0 0 0 0 0 0 237194.8202 266486.7277 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 869.5879 101.1 4 869.8664_65.3 2587687.132 0 1255794.676 822086.8529 2668260.664 1396951.258 2644903.319 1680788.362 4431114.607 2915720.927 3607098.295 2908529.715 3503962.949 3512443.882 3900442.025 3842918.414 4201077.753 4780709.464 4013490.179 3407546.12 3037851.073 4843955.708 4065849.226 1835663.445 2492835.003 5048830.418 2732144.874 2543695.864 2996688.675 3861436.058 3988703.596 2603766.878 2709441.11 3659586.516 4512543.897 2297880.605 3428623.74 4099908.827 3424266.671 4080897.195 3580664.883 3745782.099 2464066.505 4487573.995 1056726.35 3485827.354 3819503.072 0 1387604.224 2584306.094 2508830.345 1511616.275 1660212.614 3277903.251 2918118.262 3810692.158 2552416.744 2885120.44 3783051.674 2762389.819 0 4076136.728 4725939.064 3055482.032 3271360.074 4243365.084 2799459.609 3089485.629 3337822.4 3457577.548 2784878.91 2981606.216 1468518.034 1975135.333 3347793.69 2307601.284 3191273.953 2582235.074 2552683.399 3353685.715 3859090.469 2594949.047 2957278.483 2443447.031 2558192.03 2807278.382 3446061.666 2604605.775 1768172.147 2945588.869 2896216.722 2058211.795 3844119.767 2323771.728 1331050.741 1344529.989 12770294.84 695299.7672 1335634.898 705739.4381 2751031.993 3277539.12 1517467.361 1812981.118 3600604.702 1992429.942 3199499.505 4262692.937 3061078.281 3453438.694 3981991.243 3081343.01 5268414.31 2588085.862 4392402.079 4715524.106 3875511.034 4435127.478 2652241.603 0 1475617.292 3424740.07 3197458.563 4871263.775 1639405.154 3929487.598 4572426.991 5097341.144 2195578.516 1635530.679 3263106.038 2377242.542 1900884.988 4560928.1 3440120.156 3615141.713 3703409.781 3669447.981 2741507.297 4294472.685 2363430.792 3028806.664 0 1096829.414 0 836927.5667 0 4245298.677 1269987.136 2101107.687 1835669.14 9829873.043 3729042.779 3795622.178 2287246.98 4188320.522 3406472.314 3685198.641 3510919.031 3105203.252 2937809.198 2223057.012 2053210.985 3404159.404 3328549.566 3834395.349 3258986.152 3590199.263 1978697.51 3605984.698 4167835.196 2995840.34 3006746.613 3579436.52 2145410.948 3126855.985 3327129.54 2316121.615 4029349.786 1478070.114 2550580.131 1785669.922 3422570.028 2658541.895 3217601.337 2011082.58 1467369.048 4053697.888 3596295.98 0 2796327.236 - - - - - 869.8664 65.3 4 870.1006_60.7 0 0 0 0 0 973134.6118 774126.9854 0 0 892830.6675 1178383.388 0 650430.055 853154.2936 648647.5261 1310149.644 984832.5397 361633.447 1068675.106 0 1000445.759 1482513.751 0 658094.4694 792156.536 1354383.486 589833.4321 6005656.006 790529.0096 1102993.385 1044726.233 1062136.102 787835.5126 915181.8983 1440955.673 871231.4615 1027963.959 938406.9887 956599.4233 764320.4493 1510709.759 530029.5551 1123052.417 1944688.878 1022251.525 561044.8353 0 0 0 0 0 0 0 0 658925.2269 0 1317177.069 831592.0592 835959.8661 861968.502 0 4833173.657 1265802.03 1009453.744 697456.2087 0 851210.8078 0 0 1812441.4 0 904909.402 0 0 412395.0945 978838.6216 0 794100.9109 1354342.935 824585.8309 635811.1018 1029458.636 1401847.615 849788.8488 570005.7679 1057071.961 876020.9865 665621.3502 1170385.248 781282.7451 0 1168520.155 546141.3794 1709869.141 0 0 0 0 0 0 0 0 435467.9418 2663707.522 335221.6376 879409.6105 824452.3164 676808.9504 1496678.833 0 0 0 0 850042.4465 0 1056186.487 283904.5658 524284.1151 0 782783.4443 0 0 1099412.187 1460294.508 0 1014256.122 1852965.239 415955.5869 516229.7306 828469.566 1657863.961 816854.8986 1274368.754 1048991.152 1755915.911 518489.5081 1359443.687 1278123.516 1386438.522 0 0 0 0 0 0 0 0 0 0 0 302843.9628 0 0 0 1187351.546 0 434533.3463 0 0 1795381.552 1096383.089 948991.6028 0 0 0 358954.1745 0 0 0 0 945215.8745 0 4290176.258 956068.8967 1179381.326 1600109.5 1163994.886 1524854.359 712949.4169 720135 1183793.902 746751.7172 890095.4964 901552.3941 957881.1927 437380.3315 1755242.911 0 0 0 994779.3592 - - - - - 870.1006 60.7 4 870.3073_286.8 0 0 0 0 415568.7572 419216.4931 0 0 311862.1643 177065.189 183067.9052 403421.4699 276166.0192 101804.3498 0 210981.1968 0 0 0 0 138723.8753 225088.4032 0 188090.9993 639381.5028 150176.4649 69739.06922 249107.9061 0 0 230095.9756 236331.2474 149010.7173 90044.29534 0 128789.3084 218771.7436 0 0 237895.1605 0 205862.4081 181648.8163 142435.5876 214338.8793 157284.5966 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375107.6101 0 0 0 0 0 0 0 0 286496.3117 0 0 94319.83103 168457.115 0 0 0 224586.7297 0 0 112867.0972 274489.3191 0 0 129369.5346 0 0 220162.035 0 254847.9913 189357.5877 164710.9538 0 0 0 0 0 0 0 0 151350.0346 0 148954.8414 0 0 0 0 317421.7753 381421.2992 0 259497.1223 0 0 0 0 151031.4191 132890.2189 269645.6159 0 0 0 0 221033.0705 181607.5145 0 187554.3572 205062.5294 394330.1572 214766.6425 135022.0815 170065.5833 0 271006.0766 0 0 0 0 123616.9076 259061.3093 121952.865 0 0 0 0 0 0 0 0 117084.1122 0 0 0 164235.4163 182328.2364 236721.8831 85131.57084 0 165094.2552 135352.4359 166529.0259 285105.2143 0 0 141819.6053 0 0 0 196231.5417 222245.37 154432.512 0 267687.1684 283748.6614 402218.2246 303162.2332 0 530751.0289 230615.8384 223536.936 207455.5967 205277.9518 138397.8699 207622.539 194312.677 142624.3533 0 0 0 0 C04923 13-alpha-D-Mannosyl-(12-N-acetyl-alpha-D-glucosaminyl)-12-alpha-D-mannosyl-12-alpha-D-mannosyl-D-mannose M+H Unique NA 870.3073 286.8 3 870.4854_55.6 2175611.756 0 0 1677908.975 1670643.754 2275408.341 1677146.394 5956609.52 1876655.548 2538364.663 2017822.848 2051402.333 0 3753149.093 2075084.95 2333320.064 1927884.74 1896355.017 4711161.864 1928541.295 1654599.508 0 1996062.963 2537594.043 2178040.397 2168035.594 1967411.21 1937360.621 2397296.857 3793200.968 0 2160634.399 2102637.956 1853574.112 2168180.311 5946936.26 0 2048644.158 2062600.955 2179789.871 1573583.033 2108870.456 0 0 1984084.776 1911225.343 3282599.335 3562306.607 4261435.346 4798788.561 7740761.914 6791729.622 2714215.158 3066761.506 2099042.898 1599987.653 2313109.362 2520401.275 2481294.466 2536636.972 3660339.638 2959764.56 2617893.533 5743888.801 1961000.937 876209.1407 1358865.281 2407976.581 2202829.741 1782297.663 2301777.906 1267904.839 1440732.432 1444192.778 2161595.876 1588751.54 2112755.156 2167839.412 2448449.711 1696051.779 1730050.65 1196221.034 2112488.398 1814003.817 1988229.762 1749619.069 2500224.268 2000620.242 1952499.718 1228072.328 2220296.128 1996762.512 2531105.124 1461883.381 5874915.48 5220081.875 3642790.421 0 5478411.657 7127424.968 1648896.372 2294490.137 1384646.85 2865436.707 2294546.434 1675732.558 1789006.104 3384500.688 2702609.87 1539892.62 1378082.065 0 3120912.951 1557378.774 869971.4142 2325903.405 2048214.385 2456585.696 2159207.307 1530253.478 1858226.481 2127618.696 2586790.048 2248144.322 2001523.75 1967954.474 1738460.574 2401307.094 1320690.558 0 2312900.211 2293969.388 2751538.027 1793407.844 1474917.992 2745599.256 2328702.14 1817755.223 2313542.645 1917692.189 2481134.807 1867019.991 5334408.62 6827958.303 0 0 4925439.225 2447486.823 1401628.06 1504597.277 2304627.871 0 0 0 1961024.229 2029305.109 2089718.83 1024437.112 1865847.641 2147582.815 2351694.857 2294757.262 2121210.026 1540461.982 1174730.142 2288860.922 2158750.248 1178282.208 1130688.072 2528645.704 2449880.247 2852625.361 2377572.323 1852715.029 4823847.405 3523559.295 3291813.292 2486831.077 2639006.698 1749401.765 2071816.29 1212423.454 2983449.107 2590075.452 2183042.236 1864760.306 2100930.981 4998117.785 0 5023382.694 5355679.914 - - - - - 870.4854 55.6 4 870.552_69.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2050550.072 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7186173.609 0 0 0 0 0 0 3571896.81 2040022.161 0 5339118.651 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2644175.439 0 0 0 0 0 0 0 0 3835343.853 5613904.684 0 5920842.405 0 0 0 0 0 0 0 0 0 0 0 435450.3268 0 0 2599610.532 1441679.207 0 0 0 0 0 1096663.201 0 0 0 0 0 0 0 0 0 0 0 2113791.741 0 0 2516710.88 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2047505.345 1608804.3 2171396.756 0 0 0 0 0 0 0 0 0 0 0 0 0 1147633.365 0 0 0 0 638085.5413 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 870.552 69.1 4 870.5772_59 0 0 0 0 1236394.191 1113805.093 801817.7519 1161965.843 0 1546705.901 1029542.003 0 946768.4995 879701.8955 0 2477568.881 1100265.346 1318994.455 868790.7795 0 1029536.216 1818913.109 1267263.771 2430401.517 1236812.083 1663743.956 1329939.554 0 1138864.079 3697912.509 1976484.71 1845550.087 1081484.835 1275437.658 1565520.888 0 5152717.14 1679622.125 904466.978 1425593.339 1220570.69 1758363.354 1351867.552 1337181.496 1674370.28 1613392.783 0 0 0 0 0 0 793379.6152 880940.0888 1753147.964 458409.1066 1423251.934 0 0 0 0 2084432.242 1287299.939 1829565.664 1926987.056 0 0 0 0 840326.6141 0 1766708.1 809045.9305 706352.9292 1086560.185 1592680.368 3433883.492 1058701.336 1012050.535 1861816.856 1368615.963 2806640.485 0 1450935.629 1352766.669 1270708.07 1732218.697 1511615.253 1243381.843 1002468.165 1102214.846 1355663.041 1587717.776 1611691.264 0 0 0 0 0 0 0 624263.8516 1116046.688 1271924.94 1185614.26 1632371.745 0 2534511.644 1557082.288 0 2382235.441 0 1582604.026 0 0 3156075.256 917813.0437 3876486.461 0 1316762.352 465301.7165 0 3496227.629 1370589.921 1639208.839 2330972.321 0 1446280.113 1564985.388 0 1156324.092 1426097.533 1470590.516 5134824.108 786831.3325 1360368.139 0 2218625.796 1864133.962 2216289.613 1543338.096 1512683.401 0 0 0 0 0 0 765779.4549 691783.3426 0 0 383325.6169 0 1777234.759 1918883.333 0 0 0 2024824.947 1447654.017 1000389.653 0 0 0 711513.0694 1616727.798 619782.4796 496221.1324 1592249.185 2459450.864 0 951238.7971 0 3125011.804 2697894.236 1449091.232 0 2215570.142 2349660.39 2544888.452 1423671.135 1394792.799 0 1331297.126 1026250.575 994618.3786 0 0 0 0 C11607 N-Acetyl-leu-leu-leu-leu-leu-tyr-amide;NAc-L5Y-amide M+2ACN+H Unique NA 870.5772 59 4 870.7027_68.4 0 1448345.14 0 0 762152.476 678009.1809 1046612.104 1050305.268 1115821.676 1789223.09 747646.4195 784176.6338 599038.7324 840642.0029 745150.9858 1298546.91 1066385.21 1237161.788 1383581.261 792956.9363 815161.4396 1260728.903 794596.1642 874210.455 519286.4598 802424.8607 810758.5465 0 1281251.705 843577.8458 1100515.39 837478.1144 1586881.681 2166204.568 1262058.189 4962624.843 0 1237183.351 1011275.264 939974.838 1393460.844 862192.2091 1764989.917 1435921.334 717756.1022 0 0 0 0 0 0 0 211652.6239 258984.6334 2004875.493 2229371.273 1839030.057 1872209.174 3377121.628 552664.9165 1895026.553 1892754.43 895268.7722 438587.9721 1564266.993 289339.9696 955639.5796 299128.4973 1068401.827 681733.6393 1368238.226 1957263.716 0 0 1679997.257 938128.2406 1644348.73 932307.8446 1003376.526 2060983.481 917194.212 1460830.726 1072556.055 1248961.761 1994751.659 1722150.055 1703277.598 2018965.386 1209140.354 1158536.108 1993948.003 636716.8568 192969.9939 2043882.052 0 0 0 0 0 0 963417.5948 616291.732 531033.0025 1607805.434 1364778.453 3232531.906 843233.7278 2633493.566 1512031.978 0 1803392.679 1794232.946 1113026.652 1091583.55 357399.6395 1911803.232 1041520.811 554724.1174 947866.3442 709160.4578 150512.4097 145233.301 864998.1818 1028838.773 413828.0421 563934.1072 959028.1231 661974.905 1739321.903 0 2586827.975 1797869.778 1175589.732 1489149.316 1196255.067 1252219.804 2717236.385 1847850.366 2174450.067 623987.7442 347481.7093 210896.3384 0 0 0 0 0 0 393865.8051 841756.8964 667678.0501 630570.118 402202.9561 1034039.127 1793180.715 1408180.854 947317.7719 3271943.118 844554.481 1104132.359 1209117.414 1965573.565 5201277.809 0 0 0 762301.1565 954106.5209 691597.2341 1477264.279 1139949.642 774743.0339 411763.3731 652511.626 2716684.054 0 917442.9415 1150797.881 0 0 2537317.976 0 1063792.856 1052875.349 1302157.719 540354.0203 633324.3512 0 0 0 0 - - - - - 870.7027 68.4 4 870.7738_60.3 0 0 0 0 1007808.704 1421495.99 857118.4616 1477398.867 1217966.633 2866973.992 1780492.689 0 1578062.103 1192745.602 2010059.421 2561337.695 1564271.523 1994320.365 2509352.011 1305623.732 0 2669409.736 680778.5302 1073870.956 1500762.434 0 1558618.159 1585687.747 2377400.783 1378550.667 1736016.213 1872955.227 1136959.808 1478693.424 1680060.705 1276298.951 1907636.857 1679945.403 821753.1163 2161759.366 2131201.08 0 2193200.878 2526231.456 0 1225474.547 0 0 0 271007.9347 0 0 813714.6526 540809.6339 2078616.744 1721823.205 1382080.486 1353236.806 0 1052626.565 1885980.526 2104436.298 2248528.316 1363197.957 2812627.956 1861407.347 1639002.772 2240462.885 0 1435888.183 1489857.14 1732998.931 0 140611.2687 1524302.634 1759298.98 2115358.44 1946701.244 857822.9887 1361786.014 1667517.368 2248620.229 1302710.306 2676601.779 1428311.66 2577606.58 2544058.065 2476318.461 1570799.906 1784184.214 0 1514089.951 1326989.689 497194.9239 0 0 0 0 0 0 1155116.46 335760.5258 1321968.596 1242252.508 1631038.948 1665926.289 1225724.19 1382525.306 0 0 0 0 2187461.437 1833290.386 1286960.493 1970410.902 1935643.946 1566422.446 1673743.496 2063589.202 648746.8529 474309.018 1236374.483 0 1838566.113 2179993.098 2219402.678 1639494.928 0 1560153.032 1263426.284 1863176.974 0 0 0 1063384.279 1956318.233 1599595.118 0 0 1838264.87 1471414.385 0 0 0 0 0 0 1468202.334 845220.2079 1352683.139 1383545.511 1332980.909 941696.4592 0 1657582.882 0 0 0 934674.0663 0 2086436.898 0 0 0 1825255.439 1082558.712 1043050.219 778734.76 0 1644168.988 0 1624242.449 0 0 2679983.103 2174105.957 1797546.411 2058917.212 0 0 0 1523038.104 0 0 1087771.755 1300708.95 0 0 0 0 - - - - - 870.7738 60.3 4 870.8655_65.1 0 0 0 0 1201725.835 1373406.696 0 0 0 0 3114352.559 0 0 0 0 0 0 0 0 0 0 0 975589.4685 0 1283290.944 1432955.751 0 1837359.708 0 0 2590275.831 0 1091795.49 0 0 0 0 496419.2428 0 0 0 0 1257325.469 0 474241.4337 1728664.648 0 0 0 12700.89009 937900.4352 1029296.825 0 837059.1071 0 4131735.827 0 0 0 0 0 1576540.952 0 0 0 0 4267110.407 0 0 0 0 10981361.91 1007636.766 1622833.885 222610.9372 0 0 0 3762936.398 0 0 0 0 0 0 0 628807.3101 0 0 235982.0264 0 0 1144216.788 751842.383 805588.1439 712341.5734 144193.8809 0 0 0 0 0 0 0 0 0 0 5795374.993 0 0 0 0 0 0 0 0 0 0 0 0 0 4345055.039 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9175735.27 0 0 0 0 0 0 0 0 160906.2595 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397817.4522 1037681.187 0 0 0 0 0 0 0 0 0 0 0 0 3504417.426 12554331.25 0 0 939743.1054 0 0 0 0 0 - - - - - 870.8655 65.1 4 871.0313_60.6 0 4261421.608 7178795.618 0 1286989.073 0 0 0 0 0 0 0 0 893730.7412 0 1017429.456 848920.2228 0 0 0 0 0 0 0 2138588.536 1079273.243 0 0 0 0 3263988.704 0 1146345.173 0 915504.5844 0 0 908637.1832 0 0 0 1153679.676 0 0 2515242.487 1569359.524 0 0 6763657.095 3876999.625 8157845.053 0 0 912614.6795 750743.631 0 1476637.913 0 2955171.726 0 0 0 0 0 850309.2647 0 0 0 0 0 834625.2332 2277865.471 824796.6112 725682.8885 856076.3413 0 1094793.455 0 3636936.318 0 737158.7419 0 0 1373372.721 0 0 0 0 0 0 1269511.284 1208148.204 2243667.399 1064327.448 6027251.403 0 0 0 0 73756.01537 421919.566 661458.7315 0 1059279.813 930310.9814 1477048.114 0 1331799.667 0 0 2342300.412 0 1508788.872 0 0 0 1038424.234 0 0 0 0 667624.0102 0 1256157.628 3887253.918 1195331.6 4161397.26 1465609.14 0 0 0 2985827.18 1391410.822 1419222.61 0 0 0 1220087.776 4857305.183 3408228.605 1637652.701 1540083.527 0 0 2576739.228 0 0 244096.5605 723920.9079 337714.9648 1371559.655 3197813.704 0 0 0 1350303.656 0 1480923.62 0 0 1742875.169 5341358.113 0 4226911.316 0 0 3528389.572 793278.0521 948051.897 1592029.063 4288478.292 0 0 0 0 0 0 0 0 0 0 1249640.462 1437082.19 0 1079836.239 1453658.965 1408655.701 7206829.161 0 1435950.552 0 - - - - - 871.0313 60.6 4 871.459_51.2 783430.8849 1077121.357 774154.0901 619321.0617 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6880877.443 0 0 0 0 0 0 0 0 0 0 0 0 624804.4292 1649704.63 3044892.097 372014.1807 445227.4991 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392033.9889 636563.1653 0 842669.5988 671362.2289 637471.4188 0 0 0 0 0 0 0 0 0 0 0 0 0 1180593.887 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8078240.785 0 0 0 0 0 0 0 0 0 558868.6263 628927.4288 645994.7099 556865.2829 718950.8667 278209.902 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 709170.8339 653001.8528 1259908.348 1812598.987 C15173;C15703 3beta-Hydroxy-16-phosphonopregn-5-en-20-one monoethyl ester;(3beta-Hydroxy-20-oxopregn-5-en-16-yl)phosphonic acid monoethyl ester;Tubulysin B 2M+Na;M+ACN+H Multiple NA;NA 871.459 51.2 4;4 871.5836_101.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 717540.7416 0 1089451.901 0 0 1717581.633 0 2084157.888 0 0 0 920314.0939 0 986060.2143 0 0 0 1081367.741 0 0 907091.7995 0 0 2132959.662 1884507.433 1522221.432 0 931307.7999 0 0 0 0 0 1549115.939 2043523.183 1749631.408 0 1240121.499 0 0 0 0 0 0 0 0 0 0 0 0 1092929.942 0 1002243.111 0 1068353.79 0 0 0 0 0 0 0 1048580.943 1084775.398 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1068314.404 0 1021105.114 1069038.803 0 0 0 0 0 0 0 0 0 0 0 1514634.907 1395197.351 0 1666287.483 0 1246122.711 0 0 0 0 0 0 0 0 0 0 0 0 0 1487832.738 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C15847 X-206 M+H Unique NA 871.5836 101.7 3 871.6215_36.1 5317277.713 8320055.471 6763770.767 0 0 0 0 1105355.947 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2426712.523 0 188977.6094 0 0 0 0 0 1915609.328 0 0 0 0 2183462.821 0 0 0 0 5122742.999 0 5118187.463 8203116.89 8631705.926 10298263.99 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 588699.1779 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9364355.072 6703710.207 6357411.2 6886219.304 0 13592507.86 876378.0635 885493.9165 0 2105464.376 0 0 1127048.186 0 0 0 0 0 3592453.707 0 0 1381127.874 0 0 0 0 1719582.033 1352300.765 0 0 6481994.562 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 892303.577 888428.3036 6817189.507 6049982.747 6522749.528 5691975.297 6358796.495 8334786.433 0 0 0 0 4858473.13 0 0 1516751.661 0 0 5226054.787 0 0 0 0 1892420.502 0 0 0 0 0 0 0 0 0 0 5340108.876 0 0 0 0 0 0 0 0 0 0 0 0 9036884.376 9603445.681 8741902.743 8888948.398 - - - - - 871.6215 36.1 4 871.8711_65.4 3225130.588 0 4386221.848 1267159.202 2512496.839 2231183.057 1709427.747 2562410.059 2542229.897 4050948.055 3367558.262 4339285.9 2058727.55 2949150.128 2604468.258 1991385.865 1830116.639 1853816.965 3027457.798 3674673.739 4385796.238 2174367.906 2696659.972 2357554.833 2421068.454 2562851.221 2780769.235 5486901.318 1792040.312 2234687.526 2390807.77 2773859.6 1395378.38 3709284.12 1624962.929 3390601.411 4066710.035 1992584.079 2332994.441 2429639.437 2626240.141 824638.544 2481495.939 3218237.219 1522049.496 2273559.713 0 4026184.061 0 0 4329683.022 4277411.767 1898027.492 1983441.589 2509728.799 3113217.932 2792898.327 2233070.948 2099556.249 5246435.361 2667057.166 3035726.664 2837650.167 2331334.89 3295264.526 2534906.195 2664377.772 2464081.69 3117797.446 2289502.281 0 1230695.596 2154681.209 1470226.439 2592538.481 3222136.486 0 2728124.408 2603295.149 0 2129307.071 3288101.104 2376510.813 2577416.663 2233936.096 3085694.063 2783697.002 1833538.111 2184837.369 2748935.052 2005081.013 2375508.844 1830069.831 2092723.505 3353760.998 0 0 0 4477925.431 5224619.751 1428498.263 1777367.663 1891079.086 3304344.334 0 1332544.342 1932669.904 0 1990208.555 2889045.91 0 4379016.042 0 2823282.576 2748343.055 2236160.999 2279022.545 3358337.004 3141348.361 2149500.932 1151172.028 2058458.869 3789076.276 0 0 2315036.18 2936267.298 2470208.77 3111481.359 0 2573669.027 2275577.889 1961782.243 1464787.543 3063767.514 2380445.788 3070642.3 1617217.119 3322730.118 2390357.028 2943880.406 2081042.885 0 0 0 0 0 0 1649053.447 2828448.91 1458627.628 2592762.906 2000811.989 1998526.883 2910709.45 3252788.416 1553796.055 0 2894919.644 3798798.312 2453447.605 3769040.442 2313581.622 1793140.782 2806971.462 2703238.005 1925179.823 1986285.005 1243393.905 3253130.276 1908648.634 2570134.668 2241102.392 3645511.241 2460246.498 2888872.432 2439025.651 2846557.597 3786764.846 2317776.201 3085270.089 1938715.825 3290270.671 3495609.817 2490481.324 2247846.504 1720405.364 0 0 0 2562717.545 - - - - - 871.8711 65.4 4 872.112_60.7 0 0 0 0 856924.9448 805789.3488 0 0 0 0 0 0 0 8319296.5 1627330.983 0 749398.3849 666429.4161 0 0 0 925759.3174 755840.8908 0 653005.5745 856435.7823 556825.5294 0 971257.0949 0 1022213.52 593757.7593 716828.5676 637451.5771 880315.0277 0 0 693817.2464 0 804835.2646 800170.6331 963617.8337 992992.6149 1654536.613 1365360.816 762970.5693 0 0 0 0 0 0 0 0 0 0 0 1531848.358 2557233.515 0 0 222261.2826 0 4105901.109 286471.2812 0 1979940.958 0 0 0 549733.2636 581878.2263 0 0 860060.0371 0 0 0 1748345.275 0 0 3972822.454 1753534.908 600723.9 957241.8822 2935203.101 0 542837.7766 1543345.028 669907.3245 409294.6029 461073.2821 0 733231.6169 0 0 0 0 0 0 0 0 0 286524.4784 763145.9136 373847.0784 0 975183.6458 0 0 0 0 740663.6191 0 0 549747.4493 619232.447 1071280.879 0 0 0 0 0 1135242.752 0 855851.5746 0 732059.45 0 0 1159945.934 450874.8517 0 0 1337226.061 826852.0891 591310.0213 735625.4038 1147261.434 1243304.581 625681.3775 567237.4084 0 0 0 0 0 0 0 0 190529.8116 0 0 1980879.07 0 316495.7046 0 0 0 0 1076650.996 760439.1614 0 0 0 564354.8298 0 0 0 279685.8271 1076246.188 1342730.169 0 0 1257108.305 1122400.993 574281.0359 0 1471437.774 768648.1345 0 1002428.071 224498.2899 0 375728.9606 498524.0852 802230.1596 0 0 0 0 C19209 CI Acid red 114 M+ACN+H Unique NA 872.112 60.7 4 872.347_56 0 1047491.944 663235.0727 637405.0662 0 4519540.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5029376.421 0 0 0 2818167.615 0 719501.3577 729141.3281 2613869.054 1793188.93 2908910.364 0 0 0 0 0 2603038.371 7532903.963 0 0 0 0 0 0 0 0 0 0 0 7580523.052 0 0 0 0 0 0 1767429.854 8271615.23 0 0 0 0 0 0 0 0 0 0 0 0 0 10882456.77 0 0 346099.5368 0 0 1032979.569 1561978.815 1394751.444 0 0 0 0 0 0 0 0 0 0 0 11650342.97 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6557404.076 0 0 0 0 0 0 0 0 0 1460886.318 1596480.924 1824013.551 1844101.159 1805189.452 1773974.966 0 0 0 0 0 0 0 0 0 0 0 0 7193283.634 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2089932.259 0 0 1629232.511 0 0 0 18442362.36 0 0 0 0 1779589.413 1713401.073 2005462.984 0 - - - - - 872.347 56 4 872.4819_55.4 0 0 0 0 0 796495.2341 1266056.533 1330835.687 0 3297220.33 0 0 4564870.553 0 0 0 1289841.52 0 5763155.823 0 0 2686287.844 693283.0744 4180963.515 0 689641.4643 0 4700007.255 0 0 11622483.44 2246167.582 1183824.924 669843.1087 0 0 0 3426152.804 1155289.416 0 6380855.845 1720469.033 0 3832133.055 1249708.283 516422.1569 0 0 0 0 0 0 1542176.514 701712.0246 2477442.451 0 1473687.315 4507053.8 1726038.013 1138473.997 1705134.759 2112280.393 0 0 0 1207493.499 11564432.2 0 0 3888784.31 7904346.933 0 2116681.77 1161661.945 1420640.067 0 0 1341708.073 1717608.873 1478016.007 1174825.089 6683843.834 2028758.858 1677057.476 2001936.232 3854589.299 1238475.673 442444.9755 887155.3745 0 1617009.192 0 1288173.545 866045.1626 0 0 7441691.382 0 0 0 1199376.035 568342.4486 489162.3397 2026193.482 0 0 0 9429493.04 2742952.072 5164811.333 0 0 9918356.262 0 0 1500979.039 0 0 0 0 733914.8137 1113691.296 3919847.169 3844240.958 0 0 5871091.081 1440323.087 0 0 0 2402638.018 0 0 0 0 0 1498415.727 0 5912986.139 1396832.699 1018979.599 0 0 0 0 0 0 1306645.557 995482.0048 0 3724374.311 0 2235494.63 0 1212037.286 0 2161395.863 2215028.716 4631841.669 2526538.607 2037230.775 0 0 2512076.111 0 1347235.579 870294.9479 973145.8619 14790580.98 1265222.597 2525910.666 0 1259124.448 0 0 3317761.133 3028488.77 0 3705446.745 1974826.384 2295224.985 5185678.534 5194281.974 0 1996173.789 1325664.618 0 1762322.077 0 0 C12216 Mycobactin S M+2Na-H Unique NA 872.4819 55.4 4 872.5477_63.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38967256.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9152535.246 9035781.766 0 14515095.71 0 0 8996603.73 0 9542151.58 0 0 0 0 0 0 0 0 0 0 0 0 9066081.507 0 0 0 0 0 0 0 0 0 0 0 0 0 9197900.801 0 0 0 0 0 0 0 0 0 0 0 7885884.143 0 6826586.667 0 0 0 0 0 0 0 0 0 7077323.147 0 0 0 0 0 0 0 0 8223430.338 6886253.225 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4294858.107 0 4962472.301 0 0 0 0 0 0 56571963.64 73469371.56 0 0 0 0 5620050.337 4147943.949 4612912.794 0 0 4215245.064 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4469357.309 4175153.95 4168591.166 4140424.391 4516576.491 4713141.416 4407909.586 4793518.344 - - - - - 872.5477 63.1 4 872.6271_36.9 3443755.029 8067198.794 4285554.492 5745467.107 5170076.171 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6928826.375 0 0 0 0 0 0 0 3336833.619 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3676817.354 5929836.394 4152751.031 4006139.57 5719981.647 3773018.772 0 0 3289532.008 0 0 0 0 0 0 2845790.957 8984730.786 0 868182.1894 0 0 4901233.613 0 0 0 0 0 0 0 0 0 0 3184479.832 0 0 0 3016021.486 2355693.853 0 0 0 0 0 3919757.925 0 0 0 0 4195860.646 4068496.627 5301813.464 3576433.337 3847989.35 3668444.22 0 0 0 2071560.829 0 0 0 0 0 0 0 0 0 0 0 4321055.291 0 0 0 0 0 0 0 0 15680609.24 0 0 4894837.473 0 0 0 0 0 4922376.097 0 2567089.204 0 1670188.635 0 4469313.192 0 0 3565539.717 3412901.815 5247899.098 4893009.409 5317827.957 0 0 101576.3164 0 0 0 0 0 0 0 0 4387442.682 0 0 0 0 0 0 0 0 0 0 0 4905780.365 0 0 5908374.778 2672228.222 0 0 0 0 0 0 0 0 0 0 0 0 6089126.98 4347623.181 4420509.607 5738902.484 - - - - - 872.6271 36.9 4 872.7725_61.7 0 0 0 0 0 0 0 2342542.696 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2900772.301 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2497802.453 4900271.547 2537862.399 5435826.979 0 0 0 0 0 2387339.121 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2163213.295 0 0 0 2017346.063 0 0 0 2348404.552 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2239266.856 1847240.207 0 0 0 0 0 1901079.89 0 0 0 0 0 0 0 0 0 0 0 4424057.882 2935691.975 0 2290895.17 0 0 0 3023185.074 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3466235.107 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1167661.31 0 0 0 0 0 0 0 0 1857468.064 0 0 0 0 0 0 0 0 - - - - - 872.7725 61.7 4 872.8278_65.6 12393957.85 10157183.54 9363137.452 9167034.794 12187353.84 11107424.51 13881618.35 11596196.67 11620379.43 11105333.79 10711797.69 12258970.45 10907457.46 10953427.77 12069213.46 11278687.93 11444122.91 13562471 12078146.56 13574317.37 11556532.24 11899726.65 13612693.95 13688183.33 11491584.2 12310439.79 13163275.88 20973259.32 11398629.21 12850969.23 11968214.72 12888506.92 11380457.91 12257576.85 12081233.64 12486750.75 11655548.1 11965323.44 12689933.05 12673450.61 21952618.98 11845698.36 10550198.63 12092705.17 11867040.92 10939813.58 8881572.668 9048105.574 8340896.859 7165693.78 5592039.457 6606399.777 15300526.11 15401577.74 16509248.47 14541296.45 12473653.28 15954719.34 14833723.84 12540268 17975706.71 15406436.1 16383117.02 13984675.68 18564502.9 17619906.3 13123681.13 15047767.53 11534536.8 12601340.14 14958170.2 12080679.07 12090955.89 11926558.27 11498647.51 10991803.29 12600575.97 11691364.24 11752394.22 13466559.35 12212434.26 13575014.08 13201936.73 10903789.61 12574473.79 7526063.744 12175746.57 11100932.69 13123477.86 11943462.87 11988406.93 10878982.68 9700597.887 9667054.83 4146624.94 4452842.127 5647098.824 6314943.81 5320405.246 5612983.115 14948494.66 14368891.48 15297405.43 17096506.76 12300141.34 16303560.75 14774298.93 13543906.13 12484703.06 8253126.29 12113899.12 16641617.54 14203678.55 13275330.01 13161910.23 12748761.95 14159554.8 13926152.06 11489686.95 15800933.44 13879069.03 14768677.67 14656922.45 15393325.63 12327893.71 11344509.19 17044107.47 12353750.17 9457305.434 9999727.759 11386046.8 12967530.96 8920001.535 12667516.7 10247416.36 14214502.86 9902218.288 11787142.54 11963567.76 11700378.8 12728347.05 10779828.25 4276667.368 3558704.037 4532628.216 5885910.035 8116527.589 6739554.438 12260698.79 12477330.15 11433449.21 15470933.53 13455657.54 12860870.11 10779827.77 12584846.14 14923017.04 15720955.44 15458060.97 11866711.37 10633455.27 9545767.454 10257167.97 13297315.18 12192787.48 12837787.23 13104161.73 14115992.29 12764396.95 10793698.66 12099987.92 18628782.15 17704960.94 13199707.29 11944656.98 10440454.06 14264719.71 16164095.71 10324769.42 13207387.81 14920054.85 11284705.94 17326290.42 12426626.02 8991094.638 11918828.67 12949285.82 7393557.331 6605426.294 7303742.025 9299878.118 - - - - - 872.8278 65.6 4 873.0277_60.6 0 17295703.59 0 1853326.657 2659884.645 2404170.82 954651.491 1023638.185 891948.697 0 0 0 1018166.152 1433554.001 974269.6563 1152697.008 1492170.217 1262631.041 938381.5218 0 0 1574403.566 1317061.297 1167646.768 2056972.932 1721776.992 1204981.398 0 1276087.725 1327545.451 1264995.008 1262469.105 1362113.376 2047046.727 1444275.594 0 924309.8834 1413180.638 1200700.934 1408288.246 1444131.819 1828962.145 1183528.628 1237735.57 2234462.802 1878358.756 0 0 0 0 0 0 5153953.281 4378550.14 1814804.116 0 191223.7324 1014350.578 1462665.702 0 331307.4814 1927914.863 2120425.002 0 1780636.038 457280.3725 1840854.156 374864.1415 0 1444330.71 3191185.621 4156888.606 3710046.08 0 592450.4242 780988.8586 4048576.815 0 1365020.872 1326904.036 1831148.778 1734307.692 1767917.179 2599237.065 1775532.599 0 781143.3387 2561565.2 2539922.319 2378426.851 3638914.729 2558438.658 9342697.995 4641429.864 0 0 0 0 2945788.496 0 2717768.021 0 307704.0846 1917693.363 2054601.955 3227430.076 400733.8741 4056451.718 1157703.757 0 6578068.923 0 4557022.697 0 347839.4167 1087340.259 2368979.918 380144.0658 1297880.572 578484.1397 1315561.855 0 498808.621 4113273.362 264103.7587 1583192.619 864461.4341 4014270.362 1868657.44 491052.8751 2466489.011 2598110.429 3020145.416 1694727.032 0 1675204.714 399541.6493 0 1810947.188 10651961.77 3634096.677 4605067.517 0 0 0 0 0 0 0 0 732105.0626 0 1182297.678 1523919.079 1637781.71 5288520.269 3967366.413 1939862.53 343954.7137 1640559.537 5109381.834 2114052.288 1221394.038 419417.4759 0 501443.5286 644367.7839 0 0 7998965.381 4522146.602 1483241.613 1294344.167 0 3252908.369 5432496.201 4094700.28 1625578.04 10180177.88 1407856.399 1392875.859 2613983.454 3008118.839 230306.0562 3338640.424 814363.7576 3462690.492 0 0 0 0 - - - - - 873.0277 60.6 4 873.1116_60.8 0 0 0 0 0 932947.875 2978843.449 0 1634493.213 0 0 0 799496.0219 1163208.962 0 990444.9326 0 0 3847439.912 0 0 1104644.215 0 0 1556049.434 1503667.658 0 0 579256.308 0 1121296.886 1036624.882 497398.4968 841946.4902 1238131.34 0 0 0 0 519777.603 784315.6664 1108451.782 1047717.937 648969.5686 1715425.087 1051900.183 0 0 0 0 0 0 0 0 1864108.007 0 894759.0387 0 3273109.166 0 2477142.626 0 0 814253.383 0 2225800.286 0 0 0 0 0 885882.2217 0 0 1335285.013 0 0 0 646921.8392 0 1594363.401 618454.7337 839595.8824 766907.5796 894344.8706 9873548.349 0 940488.7528 1040360.379 931220.5609 1048691.829 830641.9301 0 793303.8448 0 0 0 0 0 0 0 0 0 481577.2661 646556.0739 1256561.394 2392906.044 2533156.798 2654120.21 0 0 0 1217061.625 1805367.165 2466752.084 1008242.94 0 1458101.546 1804109.468 964570.9845 0 0 748139.4452 560490.7538 540337.2135 1052723.348 0 620266.7744 1193198.25 0 1067576.744 768511.2446 1722806.528 989543.1311 1261878.254 915793.0192 570475.3955 1347073.007 789534.4021 1358756.043 1055151.742 0 0 0 0 0 0 0 0 0 681081.9424 0 0 0 1011856.918 655528.6298 0 0 1798327.635 8111941.149 1466649.057 2395534.58 560779.3715 400819.3024 4152518.813 1135632.969 647507.4208 0 0 0 1016264.423 0 0 0 890997.5547 1351627.172 1068735.791 1222072.788 0 0 732040.8442 920486.0536 988766.7937 788714.4046 936690.0618 892975.6894 652777.3528 0 0 0 0 - - - - - 873.1116 60.8 4 873.3316_65.6 17418984.21 15722144.52 9140599.247 11353141.16 7657345.954 8373171.206 11405149.31 9898352.733 8908216.287 11085237.31 6601412.651 10634980.25 7148439.626 10015961.15 9287832.616 8545816.913 12821606.68 15330091.21 8037140.43 8396781.008 10506133.15 8120632.373 10529794.65 9076393.851 7347858.958 8364853.986 7134916.652 11373895.69 6901629.789 10876137.49 9576376.735 11026218.23 10982967.24 8984214.565 7802418.519 11877766.51 10738801.28 9728869.861 10649254.67 8902737.88 10897011.22 10923685.4 7545601.213 9730579.538 7254928.561 4924598.434 8268560.545 8111969.727 6398794.591 8410129.222 5932754.172 7803941.26 8900078.505 11027184.34 8997210.843 11264545.92 10724282.47 11830867.97 13005992.9 9628636.935 13113552.91 12220438.77 11486996.98 10477040.11 18372030.21 16128218 11111453.33 11121208.62 7598317.238 8644207.783 11316207.43 9271177.044 7140736.444 7816838.055 10547438.03 8481661.795 11425383.5 9828033.114 7789490.148 9625518.297 11493920.94 10721911.12 11676403.17 9585017.163 8865312.933 7890095.327 11150575.68 8004650.76 8050389.743 9532186.701 9827636.888 9057405.511 8632969.935 6541083.071 4339235.971 5101654.885 6143333.595 4756044.465 6006737.97 8973687.801 8200143.403 8557880.7 8681149.933 10030421.7 7542794.331 12676871.23 11573742.37 10306891.53 9667993.068 8915789.577 14787218.12 8685194.063 16078142.98 12094358.13 13421465.41 10171701.34 7741636.04 11622935.01 6829954.696 11445609.11 8293519.279 8928602.017 10063357.01 11450599.33 9258993.464 10811057.35 14063722.42 13812020.68 7046125.283 8366984.453 9573067.434 10992694.16 8102198.694 11903299.53 7616309.688 11082858.35 7488103.369 9479463.892 8161765.859 6434348.692 9261378.247 7463618.668 7223564.095 3685038.766 8592095.668 5404328.531 6456657.133 5836389.654 8433835.409 9018828.063 7889278.773 9846030.044 9649294.663 8455828.664 9686938.1 9867093.187 11565611.78 13402848.74 11044904.89 9268868.271 11146695.51 12623328.32 7340260.955 10012147.14 13599611.39 12860581.15 8003875.819 13387963.19 8289877.042 7566747.259 10328507.41 14333383.68 12168581.02 9713708.552 9970912.125 8766228.364 13118302.82 11598993.51 4719108.146 11773716.59 10244094.6 9173446.872 10788428.23 7721073.213 8006344.541 10862028.2 8235023.522 5426167.141 5654460.629 7387451.687 6640492.703 C04488 5-Methyl-5678-tetrahydromethanopterin;5-Methyltetrahydromethanopterin;5-Methyl-H4MPT;5-Methyl-THMPT M+2ACN+H Unique NA 873.3316 65.6 4 873.541_66.2 115246.8981 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40863136.41 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1608536.13 4092029.879 3597974.368 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2333030.975 2970765.95 1282299.717 2831309.01 1649403.226 1706639.153 0 0 0 0 0 0 2072456.907 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3232632.6 2190849.734 3600440.776 155010.3419 2882700.091 0 0 0 0 0 0 0 0 0 27476915.46 44350920.03 0 0 0 0 959231.5968 1762223.017 4451686.913 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2739049.815 0 0 0 0 0 0 0 0 0 - - - - - 873.541 66.2 4 873.6402_35.7 13169457.8 15354135.15 17372137.85 17645698.64 3712630.848 3087754.799 4577896.591 0 4789718.38 0 0 6206887.788 0 0 8516017.139 0 2358892.123 0 1922895.18 0 0 0 1787395.309 11643401.82 3755892.271 4347254.014 2214997.084 3711179.667 1744620.405 0 2233122.619 2832037.011 5572574.009 5368553.579 0 0 1757143.631 2951215.21 1485335.184 6168782.291 2086098.314 2033667.782 0 2775787.65 3803483.217 3395217.979 12841042.57 12276323.83 12600549.85 10608252.17 10576518.8 11202990.22 5184622.357 4289566.147 0 0 0 0 0 5309004.613 2447977.954 2977065.263 22932771.07 0 0 3740573.856 375524.1565 11443849.81 8440699.448 6668309.146 921141.5361 10690084.52 5533745.127 6992541.595 10226011.84 2686251.081 8018299.563 4652765.54 956619.3111 7814662.33 7872139.27 8645591.827 0 12422102.65 1564797.314 3000882.912 4252983.297 5765166.111 2487101.792 3529007.261 3845202.909 7680076.896 7210797.187 6198339.335 12120957.39 10880598.99 9447376.125 8368788.568 7862745.372 8585455.414 5012439.721 5976772.948 2749572.565 14028439.66 10021597.98 1789314.5 6252819.121 1927674.194 0 29545601.95 5805853.918 2092809.485 2472225.575 1161429.214 3722176.224 5575509.646 4576457.57 2852609.827 3027217.241 2570074.167 5109022.16 6694248.404 1742185.897 7927573.96 20130037.25 4846927.686 1986605.321 10044466.26 9285125.069 3599710.636 2857349.993 5483282.115 5943246.665 3292603.59 5876298.397 3276673.604 4128101.545 5482755.159 2260601.142 2944737.015 6847034.147 6039286.033 8608150.072 8860443.115 9328788.781 7762960.821 8585174.495 10096513.04 4720961.558 5612646.897 1055147.576 1484682.011 22434649.24 3083431.514 2686310.617 2048868.44 0 0 15119566.38 6695869.804 4830466.547 1665197.668 0 3422411.648 0 4289607.272 0 5477822.945 4904037.507 2874290.787 3594584.047 4482272.756 8514224.777 4782171.843 24100315.77 4141044.146 2678572.468 2947933.302 2857489.869 3884065.482 4398753.919 3103758.013 3889089.622 2798352.282 5581608.322 4714717.868 4747836.07 10187126.59 9099106.087 9058015.271 11653711.14 - - - - - 873.6402 35.7 4 873.8335_65.5 4689923.489 5669179.362 3889270.029 3817409.628 5630942.096 3780802.804 4739233.474 5334599.231 5632554.324 4026095.389 3936993.968 6195403.735 2906557.186 5307607.718 4510395.29 5053504.371 5391215.326 4739113.944 4862295.274 5701105.175 4881843.218 4439993.151 4993499.893 6511977.286 3854976.104 3510741.104 5506069.705 7083399.822 5483727.328 3665664.4 4989098.07 6938183.761 3792357.342 5310639.788 6638334.691 4782426.099 5670428.732 4719174.398 5257081.091 7238442.363 5178988.355 3523983.572 2521508.485 5065379.077 5025745.59 3400314.162 3690730.631 3240238.567 2998681.854 2930875.343 2918645.336 4190401.404 6000333.141 5619805.697 6016297.791 4693226.22 4912938.01 5193773.793 7131540.962 4842446.131 6832945.494 4651973.332 7556668.015 6630796.735 5948046.637 7790887.954 6253616.911 4795587.237 5081498.626 4199069.177 4776592.548 4031316.432 4646036.875 3823061.499 4148573.219 4794741.651 4476594.755 5262303.616 6256986.381 4666790.98 5646559.417 4198309.198 5089907.186 4465127.421 6392913.691 4945084.319 4307758.164 3762699.282 4963179.844 4450689.614 4655782.507 4212069.04 4157719.309 3921330.481 2209233.411 2632058.376 3112352.61 2864873.505 2626046.616 2434681.287 4632314.612 3865391.826 5081917.015 4477016.494 4558656.456 5621853.938 4783290.588 4840676.519 4334160.387 4268924.14 6761673.506 7489553.934 7408494.847 4941818.709 5151429.768 5640930.759 5251585.4 6867769.76 4297251.255 6387522.931 5140225.694 5482885.669 4812665.366 5367219.291 4045693.852 4243482.835 7054339.973 4141040.445 4280502.96 5393890.024 5515503.986 4303304.031 3211612.752 4722813.879 5544076.29 4809986.845 4804939.965 4314992.297 4015172.795 4458055.306 4761042.934 3696110.563 3945582.695 2159044.657 3516131.073 4530994.723 4269974.864 5066619.796 4655167.986 3942753.518 3729445.306 4832144.344 4427199.914 5204897.518 4227104.82 5081825.349 5584380.908 7981352.74 7497041.395 4577047.345 4706363.122 4175926.988 4011238.223 6189716.701 7280602.516 4938881.169 5345011.732 4536182.818 3515039.376 5195631.285 4617559.049 6316455.946 7043092.621 4453380.526 4371804.249 4396611.976 5668972.635 5375572.871 3626964.507 4008370.485 5202252.193 4246902.552 5033168.34 4064332.101 4878838.46 4686382.649 4495041.857 2335901.934 2983822.053 3308658.471 3744583.332 - - - - - 873.8335 65.5 4 873.9224_155.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351910.7499 0 0 0 0 0 0 0 304402.6627 0 0 0 0 0 0 0 0 0 0 0 578742.4667 0 0 0 0 0 179711.2001 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374674.1552 0 0 187991.8881 0 0 0 0 0 0 0 0 341305.6149 0 353579.5661 0 0 542235.298 0 0 0 0 0 0 735855.1678 284264.9907 0 0 0 0 0 427260.7445 0 0 0 0 0 0 0 0 0 914176.1513 0 618616.6739 1073821.037 350465.0765 777211.0702 404496.9084 0 205167.6969 315355.4142 358082.355 502890.3764 0 276804.6485 878910.69 345296.3397 0 0 0 357933.8766 426442.1184 286034.0242 0 0 589999.9598 264037.2527 0 0 420558.5206 0 0 706866.6609 0 234072.2969 0 0 0 0 600844.6154 0 0 0 0 0 0 0 0 1049014.666 571740.9264 269108.3734 537187.8946 0 306166.3929 0 392882.7496 0 0 612715.6276 0 0 0 0 0 0 0 0 318539.3681 0 0 0 0 0 0 409305.0731 283556.3757 349903.3748 0 0 0 451260.9046 0 0 0 0 0 0 0 0 C07638 Sodium stibogluconate;Antimony sodium gluconate M+H-2H2O Unique NA 873.9224 155.4 4 874.3338_64.6 932532.047 0 4211032.845 3230114.836 0 0 0 0 0 11306908.35 0 0 0 0 1658421.533 0 0 3266657.702 16838752.26 9139350.982 1394805.552 0 484419.4859 0 0 0 4429200.98 4203647.712 0 2291530.841 0 5051706.386 1077552.848 0 0 6775147.56 0 5721028.287 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2611147.144 2323484.787 2825630.31 0 2705163.131 3212540.559 0 2053662.335 13191361.89 0 0 0 0 13019158.23 2262519.945 0 4552540.19 1446241.669 3607091.848 4228769.596 0 1974863.815 0 3364017.709 0 0 2868925.473 2570161.212 2521281.234 0 5152420.759 0 0 14996208.51 0 0 0 0 3317652.221 0 713801.7923 1155951.163 0 0 0 0 0 0 1315778.136 2047836.979 5320315.014 0 0 2743082.911 4093848.512 1638096.562 0 0 0 3322323.729 0 8660834.085 0 0 5001536.554 0 0 0 1960606.867 728012.2743 952442.9266 0 7353442.806 0 0 6016631.503 0 0 0 877612.2547 0 9360264.771 0 0 0 9039462.968 0 0 1264175.44 1261231.407 0 0 0 0 0 0 3291050.688 1064280.395 6031710.571 2116639.301 0 2558262.564 1783047.182 7868558.193 1753913.151 11616189 7206114.267 1428636.072 0 0 0 0 0 0 0 1476825.965 1136380.389 0 0 0 1258762.315 0 0 0 0 1436003.551 0 5855764.586 1567284.294 0 0 2747933.168 0 1336855.664 1924040.342 0 726457.5149 0 0 - - - - - 874.3338 64.6 4 874.5516_67.3 0 1968749.389 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18381898.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6011820.591 2683049.691 2100576.663 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2203399.961 3200286.204 3217612.713 4736252.531 914909.6712 1877008.829 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2342362.05 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5012506.726 2668701.631 3330610.18 1599561.681 642263.3543 676376.5165 0 1004972.916 0 4209316.184 0 0 0 0 18159447.95 21058541.42 0 0 0 0 3652450.225 3248948.97 5538986.344 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 526911.0031 226455.9267 1302874.466 806536.0352 - - - - - 874.5516 67.3 4 874.6456_35.8 5779383.806 5791945.264 5630045.503 6347218.631 1192899.13 1265461.016 0 0 0 0 0 2011906.633 0 0 0 0 0 0 0 0 0 0 671175.0016 4611188.06 1556417.37 1639063.366 0 1192052.192 0 0 3057000.855 1202425.997 3374482.688 2084920.236 0 0 0 1537547.805 1237478.719 2951725.592 0 0 0 0 1401870.015 1409627.099 5463428.725 4438910.014 5011707.253 3654119.382 6856346.409 6090814.482 2969519.523 1178572.177 0 0 0 0 0 2918174.263 0 1136324.135 10737139.68 0 0 3746164.966 431756.4277 4871742.096 3419909.794 1924768.14 949339.0334 3761224.494 2621746.556 2926428.544 3268431.473 0 2702692.631 2129025.477 839603.247 3915610.436 3906802.262 4543662.896 0 5988092.766 4303394.226 2397270.208 1379466.683 3528766.355 0 1710251.046 0 5196380.791 3476764.063 2416793.987 4792029.229 6281635.772 4369752.538 4143078.052 3794918.48 4092519.879 2168303.951 2685017.149 1472722.854 8378063.358 3491753.086 628538.4714 3267563.94 0 0 14984887.11 2203206.441 889644.1393 4511738.569 0 0 2161414.261 1966002.555 1543878.859 4489436.678 957661.1556 2840901.787 2757497.584 5393161.478 3490268.13 9375195.711 2159068.093 828654.5443 4203131.713 3698879.8 0 1644552.567 1878203.324 2507312.202 1701274.1 2800329.55 1142721.544 1754229.416 2317107.659 0 2120419.334 2679926.187 2776310.302 3842142.625 4166053.081 3475073.765 4151965.576 5076576.896 4719406.486 2213839.985 2277244.507 0 0 10900914.43 1370064.926 794916.1631 870077.7292 0 0 8397430.228 2829940.976 1680709.407 0 0 0 0 1796065.348 0 2777548.769 2552986.459 1751275.039 1696923.138 2681169.081 3715297.594 2365210.187 12881404.57 1449761.605 1196249.153 0 2947617.372 2246067.701 1806021.311 1432204.065 1303838.342 832122.021 2364653.201 2443028.479 2361937.414 3316595.882 4954015.35 3661012.275 5638673.942 - - - - - 874.6456 35.8 4 874.7686_60.4 0 0 28205.87449 0 0 0 0 1495520.339 0 1727572.722 0 0 0 903047.892 1456458.002 0 842197.6973 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1701791.938 1334097.14 0 0 413230.8601 537200.0051 0 0 0 0 0 0 0 0 0 0 0 0 0 921172.2357 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2049261.716 0 0 0 0 0 0 0 0 0 963440.9666 0 0 0 0 877541.7204 0 0 2221186.459 0 0 0 0 0 0 0 0 0 0 0 0 0 281111.6414 0 0 0 965171.164 0 1218085.703 0 0 0 0 0 0 0 1223868.271 0 1917661.531 0 0 0 0 0 0 403242.3854 1338602.037 0 0 0 2657867.555 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365669.4223 0 651177.6303 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 874.7686 60.4 4 874.8226_65.5 0 0 0 0 0 0 0 0 0 0 0 2407751.754 0 0 4672987.872 4056326.073 0 0 0 0 0 0 0 0 0 0 0 3982361.452 5583520.605 0 5933918.436 3931702.027 0 0 0 0 0 0 0 5607717.428 0 0 3588410.87 2775498.078 0 0 0 0 0 0 0 0 0 0 3146122.921 0 0 1896449.233 3642267.408 2297714.992 0 4063252.83 0 0 0 0 0 0 6414822.93 0 3318257.154 2829232.687 0 0 0 0 0 2917507.066 0 0 3939296.965 3884575.379 0 4354154.332 0 2078058.325 2366896.39 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1726765.342 1629532.378 0 0 0 0 0 0 0 0 0 0 0 4920604.928 0 0 0 0 1805889.841 0 1084280.267 2310845.082 0 0 3401497.455 0 5264320.137 0 0 3846885.532 0 2420326.438 5300884.063 3009436.14 4943531.776 4179997.751 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6725821.441 0 0 0 0 0 0 0 0 0 0 0 0 0 4423614.45 1265208.593 0 0 0 0 0 0 0 0 0 1945867.879 1734554.073 0 0 0 0 0 - - - - - 874.8226 65.5 4 874.8813_65.4 2929236.09 1917173.113 2624910.218 1813358.629 4389967.249 5651583.133 2322957.981 2400328.571 3502309.316 3848117.852 3331322.89 2366542.679 3222810.132 4141646.527 4164144.343 3339312.435 3751070.709 3484046.721 3893626.744 3137424.894 3903853.216 4774543.649 4806229.019 4615201.283 5174150.351 5145574.48 2655331.947 3570358.972 4078015.227 2722522.037 4243186.277 2887188.901 2851933.854 3901841.01 3631427.454 2860695.859 4732514.154 3404877.153 4692795.989 4493998.59 4326146.766 3442501.147 3601372.295 3339078.943 6519850.934 4395911.923 741800.2181 1119968.287 356875.9993 1840500.191 5843951.444 4996716.58 5425284.713 3810341.884 2656069.35 4661832.113 4077761.871 2756525.403 2303432.711 2627587.768 5565644.372 2365791.876 4834517.775 3816315.518 3224868.213 5461767.427 3216823.196 2900955.536 2619190.662 2052500.941 3766588.753 2173679.995 4822407.558 4214524.933 3242837.762 1176414.544 0 3429940.091 4005311.312 3440699.097 3737074.372 3024490.196 3219278.306 0 3342581.3 2663368.342 2326231.856 0 3372468.692 4035151.93 4473547.984 4013413.819 4460126.697 4813687.957 4974022.211 3519031.611 1199829.253 1159778.405 2155868.486 2560852.987 3393446.761 4589382.387 2434011.196 1206302.626 2142762.639 2354671.477 4604470.047 1643373.414 4934757.556 4700820.104 0 4530001.725 5165790.064 3380309.042 3523519.51 4659313.007 4574997.443 4221653.743 2856475.857 3971821.659 3875624.433 4005082.018 2853392.93 3440168.165 3723599.678 3233607.649 3237002.958 4378071.817 3865026.476 3975253.448 3515518.146 3587336.499 3562711.1 2895904.566 3912003.815 3979851.054 1783585.627 3999441.473 4601962.157 5014515.257 6495345.428 3943363.961 2344336.943 1896836.965 1606308.404 1351204.494 2058908.436 2516903.258 2849738.8 3210737.337 2733289.092 2340323.022 2307536.198 2825110.815 3926749.64 4822330.024 3732409.374 5189343.819 2738624.204 4219255.122 4058719.466 4708535.709 4559565.464 4535172.627 3800047.786 5220850.462 4017361.889 4175822.724 3761401.064 3567333.571 4900959.11 5523517.923 3987906.064 2469001.257 3510665.075 3727594.183 4726831.877 3914815.777 3745187.663 4468459.241 3489798.816 3043928.246 3280742.477 5227130.708 3310108.783 3255060.379 3686796.421 1114214.145 1165591.964 1172917.566 1767144.402 - - - - - 874.8813 65.4 4 875.0257_60.5 0 0 0 0 1167539.271 1588983.509 0 0 0 0 0 0 939165.0139 0 1133065.752 0 1195240.385 1190415.994 0 0 0 0 859419.0195 0 1643373.065 1907246.401 1074021.732 0 1238641.684 0 1330884.764 0 1430828.121 1280709.419 0 0 0 1278651.075 1088863.822 0 0 1788658.1 1250236.921 1230057.865 1703199.328 1020771.677 0 0 0 0 0 0 1666071.808 1487628.381 0 0 0 0 898816.2168 0 0 1147560.835 0 960962.9468 0 0 0 0 0 1175091.863 0 2057427.676 1672168.74 0 1281771.133 1377506.4 2481265.356 0 1178992.038 884966.5263 0 1626398.77 1064716.287 2075045.773 1579198.866 0 0 1383427.165 1197153.552 1147508.624 1054216.961 1944839.361 3561772.432 2275019.903 0 0 0 0 0 0 1015879.548 1658334.21 0 1432560.22 1062206.513 1936116.727 621863.4785 1664756.388 543744.4208 0 5971760.781 0 2548453.588 0 494445.2617 1615641.368 1550100.597 0 836976.8312 1306294.702 809217.1557 1076285.092 1142277.29 1612213.286 0 1066381.7 1198029.047 3102627.436 1319636.316 0 1104481.593 1798286.097 1768369.472 2706408.99 1813485.333 1703868.644 520126.6728 2032053.536 0 4125776.021 2559222.925 0 0 0 0 0 0 0 0 809265.0395 2720909.738 776173.8235 749975.9343 957236.0176 1241585.609 2390190.119 2938286.224 2053637.29 0 0 2127823.296 1101114.065 0 0 0 0 1256754.802 850818.112 1211888.079 3012530.334 1388134.743 3998779.08 0 0 1299859.6 2848364.794 1776806.5 1002306.96 3793578.848 927355.0605 3671451.438 1321243.097 2165122.796 0 1412848.411 1201305.134 1631641.615 0 0 0 0 - - - - - 875.0257 60.5 4 875.3833_65.2 0 0 0 0 838041.8501 1706076.637 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 925736.2874 0 1402534.937 1620134.136 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 665262.182 1110791.871 0 0 0 2176695.803 1854706.334 1451315.815 1364660.57 1076532.679 7132948.438 4301861.298 5746756.317 0 0 7961262.489 0 0 0 0 0 0 0 0 0 7081631.068 2136276.504 0 1332810.733 1068712.086 9250556.328 0 0 0 3858601.403 0 0 0 0 0 0 0 0 0 0 0 0 0 2362091.501 938345.3857 1591751.804 1585284.716 0 0 4670302.265 0 741723.5517 621763.7776 0 0 0 5861053.872 0 0 0 0 0 0 0 0 0 0 22580275.71 0 0 0 0 0 6025603.501 0 0 0 12885111.69 0 6566108.945 0 0 0 0 0 0 484411.8507 0 0 0 0 716980.8581 1303822.525 0 0 0 0 1468387.91 0 0 0 15098028.46 684427.1091 0 1671932.423 0 0 1498864.736 0 0 4635704.52 0 5576302.56 0 0 0 4262125.324 0 848598.7042 1019308.589 3098223.006 0 0 0 0 929158.4715 0 6807558.621 1151353.206 1020783.117 2953035.027 0 20118718.27 0 3171034.852 0 1090032.166 686017.5179 6621428.775 3835080.479 0 0 - - - - - 875.3833 65.2 4 875.6479_35.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 829442.7131 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 880226.4515 0 0 2800603.614 0 0 0 0 280925.7437 0 0 0 0 0 0 0 0 0 2080932.402 0 0 0 0 1137998.112 0 0 0 3825583.392 518412.7175 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1539611.467 0 0 0 0 0 787882.2442 694886.607 546139.9212 331117.8088 0 1939030.015 187997.1298 0 632885.6311 0 0 6165603.509 0 0 0 0 0 0 0 0 0 0 643261.3122 582915.1127 0 0 1641537.109 0 0 4099404.94 0 0 0 3233225.748 0 0 0 0 0 0 0 0 392991.064 124863.2146 744231.1072 368356.1047 0 1644756.844 0 59448.4875 0 1215908.599 0 0 2765391.139 0 0 0 0 0 2803956.507 0 0 0 0 0 0 0 0 2349636.375 295146.3385 0 0 0 858445.0794 0 2761295.212 0 0 0 0 0 0 0 0 0 0 0 1157671.235 0 0 2001840.17 0 C15954 Thermocryptoxanthin-13 M+H-2H2O Unique NA 875.6479 35.6 4 875.8007_64.9 377565.9302 1509681.588 761612.152 778146.2928 6760684.288 6280708.507 0 0 2145263.784 0 0 0 0 0 0 0 0 3766628.842 0 0 5008673.31 0 756581.919 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 113344.9933 0 0 0 0 0 0 0 787376.9132 1303810.506 819659.6034 911924.6234 892438.8579 1473262.545 0 340795.6354 0 0 0 7137887.914 0 0 0 0 0 0 0 0 0 0 3971785.48 3575833.395 0 0 0 0 0 0 0 0 0 0 0 14477189.07 5587364.35 0 0 1048046.026 0 1846549.333 0 0 0 0 0 0 1141556.136 368392.1576 2039564.189 1030219.487 1315736.087 637097.3445 0 0 0 0 0 2796105.56 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6088587.787 1810353.67 0 0 0 0 0 0 0 0 0 0 0 0 0 3002636.437 0 0 0 0 0 0 677537.4257 545104.7365 888774.5993 948387.1 990390.3593 812486.5789 0 0 0 0 1993592.27 0 13469601.64 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 912270.9933 0 0 0 0 0 0 0 3199865.441 1562128.354 714523.2372 3687707.161 2073862.021 - - - - - 875.8007 64.9 4 876.2878_56.5 0 4328815.896 1784913.343 1221188.537 0 847481.2918 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1819896.002 2428454.24 4503441.785 4405205.096 1134640.234 1472390.643 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2353890.556 1701416.197 3262111.593 3183306.105 2861989.074 1426271.325 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2536920.175 1624219.166 3500041.473 3440185.897 2434788.805 2035710.56 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4426723.872 1636949.437 3327617.168 0 - - - - - 876.2878 56.5 4 876.5076_57.2 0 5135063.761 0 6025824.981 2991389.979 911377.6243 1344505.581 1070894.629 1006472.595 1235147.75 1288246.583 1371719.872 1098032.513 0 1042146.837 1503320.402 1223516.798 908448.0197 1241551.192 1338234.847 960863.0989 1439840.385 0 1479421.772 3325987.667 799275.621 0 1125966.527 870054.4039 0 1835776.013 1393005.026 1385274.516 803648.4686 1773560.957 11161375.41 0 823306.5111 1706504.78 1744770.939 1226139.322 0 1434278.425 1322713.17 1106557.254 1744218.999 0 0 0 0 0 4723622.165 0 0 0 0 0 0 998538.2939 1301362.81 0 2386980.936 1975474.553 3107585.293 2700250.064 0 0 1897527.15 2544836.247 3006233.055 1529522.698 1533550.764 0 0 886180.4175 2313588.14 1085090.246 1991593.509 604264.6843 882063.0504 920053.5406 1401637.26 0 1573022.312 1350335.004 0 2353863.912 913333.5774 764143.2927 2306742.847 2284842.232 0 1581388.553 833432.6186 0 4149531.637 0 758115.2357 2785451.102 5282571.609 0 0 0 6145210.865 0 1087187.341 3523298.455 1084421.661 0 2243605.918 0 0 2224157.743 0 0 994305.0097 2058311.153 0 1745995.084 3794560.112 0 0 0 1852122.987 3006584.021 1678195.026 0 1308927.602 0 0 2033086.203 1477943.94 0 0 1092227.869 0 1673640.923 1858776.484 1484289.221 1642703.649 1670711.081 1883805.597 0 0 0 0 624125.2941 2470154.332 0 0 977399.8502 0 0 0 0 757230.5539 2377501.82 0 830467.9615 1667115.496 0 1382914.217 4439626.947 2348357.403 7712006.891 1768718.232 1049434.809 0 0 2315646.3 1062798.847 0 0 0 0 0 0 0 0 857531.7434 0 0 3085143.25 1984918.119 1630779.067 1768725.588 1287154.341 0 0 2913141.989 0 C11967;C15762;C20012 Avermectin B1b;Onnamide A;Onnamide;Pectenotoxin 2;43-Deoxypectenotoxin 1;PTX 2 M+NH4;M+2ACN+H;M+NH4 Multiple NA;NA;NA 876.5076 57.2 4;4;4 876.6812_35.6 1380841.619 1443669.916 1305858.511 1730595.187 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1267772.99 0 0 0 0 0 1104592.793 0 0 0 0 0 0 0 0 0 0 0 1027238.234 0 0 0 0 1664834.232 0 1432458.045 2086324.366 1490580.686 846270.2048 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1647133.662 1456874.429 868850.5864 837036.659 981635.0473 1488507.845 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1612947.777 1521908.045 1622004.184 1441059.975 1583709.984 1210103.525 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 909715.3841 1775769.882 1344063.148 1188194.03 - - - - - 876.6812 35.6 4 876.7371_66.3 0 0 0 0 1991303.605 985525.0481 1287697.022 1883147.247 3392165.94 4281540.339 5822354.733 2773693.056 4745006.601 4736368.249 5253347.508 5187269.011 2783563.035 3208626.409 3311824.306 3296135.373 2288511.464 3995113.584 798103.3472 2142089.12 3399015.716 1709804.343 2022531.297 3685555.778 5284334.577 3778522.884 1524913.734 2820709.47 3005747.059 2432925.254 4868430.863 4282929.76 3715602.474 1628593.368 1494406.682 2908902.698 1850561.348 1609026.935 3804620.802 1740229.056 3585153.191 3012016.782 0 0 0 0 0 0 1633589.004 1456617.052 2749114.182 4109626.534 2770116.592 3873774.8 3898337.856 4233926.527 4696263.32 3735635.126 5555390.164 2686804.726 2506799.713 3990437.385 1977174.7 2982593.632 3446927.554 1937933.228 2300199.737 5596650.223 1318362.315 1294508.503 2166615.574 4013765.462 4819060.472 1769145.138 1923779.438 2339935.496 2102004.869 2266055.79 3344090.961 4831772.467 2270294.232 4387146.78 2046942.866 2155461.176 3181164.026 2213193.293 2568634.49 2819230.125 2364029.423 1277600.614 0 0 0 0 0 0 1493568.016 1408299.975 3149775.598 2512106.928 2108196.959 2435214.322 2655070.492 6068913.573 4103691.527 3097744.886 7366207.02 1840305.781 4850511.569 2421372.386 3671522.037 4112739.799 2461968.027 5384396.212 2002781.206 2698405.089 1414819.011 1326109.667 2236796.45 2456629.405 2250770.199 2266215.925 3350125.809 2862410.331 2608307.971 2007755.08 2598047.019 4574520.778 5350572.216 4388213.961 3152456.713 2276153.836 2034932.161 2220241.134 2088837.765 2005007.468 1311913.213 1852927.561 0 0 0 0 0 0 1407502.588 1392875.165 2813092.271 2079868.439 2039484.985 1811489.588 2707519.298 2261921.446 2582145.621 3659557.521 3976881.121 1653227.401 2784521.556 3767206.506 2039140.987 2655639.617 5477790.408 6944051.256 4334708.852 1429133.652 1336711.617 4115666.417 4749991.091 4373362.01 1664931.916 2771881.246 5055602.016 2779814.24 2076667.67 3278939.182 7831361.201 2111865.39 2062297.924 3182644.702 2620100.477 2548900.659 2555440.912 3037295.532 1664773.016 726043.1271 0 0 1545733.881 - - - - - 876.7371 66.3 4 876.96_60.5 0 0 0 0 0 0 1109200.979 913626.8076 648751.8313 1618617.517 2214296.036 1707260.825 1033830.143 952356.0188 1008459.75 1125112.576 517754.6456 525122.7557 1813724.429 1287055.246 1505644.51 853819.0878 889943.6702 1195177.274 0 2557536.066 0 2151270.591 578476.4333 0 796764.5198 1469739.511 2345980.064 646143.4844 892779.4497 1532662.911 0 0 1340465.111 0 1284639.215 0 1566730.686 0 0 0 0 0 0 0 0 0 0 0 1569887.631 1543586.087 1662541.19 1345941.175 926293.6648 1649100.602 1488781.593 1026991.857 910545.0067 1570586.774 1071690.439 983178.2601 1704390.314 2065680.844 1467706.895 1473360.099 741482.2209 0 0 1099682.178 1140269.855 0 0 0 726840.5401 645386.7236 2012664.843 1065884.858 1158452.967 1138792.092 0 955883.5738 1353034.793 909325.9871 0 0 0 1984794.11 0 0 0 0 0 0 0 2508645.253 0 0 612146.6759 898177.162 1957135.993 0 1882719.24 0 0 0 0 0 0 449795.1994 1049461.069 1079126.885 0 0 0 1356840.526 0 0 1404943.12 0 0 802605.6039 0 0 1012387.442 775054.4332 0 0 0 0 0 620693.6965 1916809.663 0 820281.277 0 0 0 0 0 0 0 0 768101.384 2317049.205 2532650.378 2677789.4 624707.6351 0 0 1277446.11 1651090.87 612713.3143 0 0 539472.7636 0 538612.8091 927837.9854 0 0 0 0 0 632028.7274 0 0 0 0 909851.7519 0 0 759773.6224 0 925431.9495 0 982423.4491 0 0 533624.6139 0 0 0 0 0 0 0 C08074 Oxiconazole 2M+Na Unique NA 876.96 60.5 4 878.2857_58.1 0 2180440.116 550951.5333 590268.9522 0 0 0 0 0 0 0 0 0 0 0 0 2777593.958 0 0 0 0 0 0 0 3202414.017 44227.5106 0 0 0 0 0 0 0 0 0 0 0 3448684.498 0 0 0 0 0 0 0 0 889475.4622 643414.9869 616996.5433 1565274.026 0 976928.1023 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9653090.085 0 0 0 0 0 0 0 0 0 0 936613.5895 1212438.065 1337162.823 1451803.495 1031168.989 1169912.914 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1030100.624 0 0 0 0 0 0 0 0 0 0 0 0 4966884.32 0 0 0 0 0 0 0 1293423.515 979784.9544 1104290.835 1293247.301 977336.6687 2048950.129 0 0 0 0 0 0 0 0 0 0 0 0 0 3514832.015 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1821316.928 0 0 1116654.761 583156.1546 1404114.383 851642.1572 - - - - - 878.2857 58.1 4 878.5087_52.2 1453997.418 3670128.333 3982921.065 5383977.004 2227285.478 1278758.335 2777261.688 2649361.23 2235291.223 3342659.914 2961280.216 2406379.03 2330378.669 1704563.44 2747578.09 2525934.961 2679974.119 2330286.672 2984992.365 2214551.401 2044775.135 2240454.933 958272.3033 2160207.274 1913571.159 2575276.374 2164951.129 2365131.22 1546030.199 0 2505009.879 3035121.853 1349585.901 1747192.824 2330655.122 13806553.66 0 2446192.138 1359448.963 3356750.265 2386857.601 2072489.87 3165480.831 1776249.113 784947.23 1795088.955 3766399.903 4783876.021 6391164.916 4150301.923 4350767.004 5740088.722 3116612.839 2347265.811 4229224.688 4049368.375 1278159.448 6463712.011 2866703.207 2988713.257 5569745.174 4713738.048 4603735.444 4485190.244 0 0 1662829.848 4358726.786 2976788.265 3655921.958 993483.8662 3591862.871 2498959.319 2586324.43 1576207.713 2374664.284 3567052.209 3064701.488 2415872.328 3366550.054 2071111.766 2442815.228 3481204.194 2108347.779 3160388.526 2514201.455 4122146.83 3816202.552 1990974.139 2918344.951 3709893.178 2743224.111 3346529.439 2125921.17 4425260.978 5893568.932 2575934.626 3847314.207 3593624.93 6562861.793 681319.4995 0 3353064.288 4144699.629 3522478.963 3224199.268 3023242.963 3320494.359 655331.4252 1534022.281 4417798.547 3260261.022 2971169.289 2704631.123 3299446.454 2180398.848 3011325.988 2719355.246 2137258.2 2931961.613 325129.4074 1830892.984 4657026.907 2558747.841 3484194.646 4034062.534 2173688.385 5635738.798 2278908.518 1805899.56 3184169.181 2252446.502 2174945.955 2000958.686 636680.8884 2518171.952 2471740.234 3833080.565 2978352.553 2939029.101 4252259.528 1692201.521 7736122.654 2233774.008 5081026.556 3300107.881 4583042.625 3694223.071 0 1678327.801 2544272.22 2541776.681 2861292.746 1959513.856 2975074.762 2405228.449 0 17926623.22 2851963.958 2751299.705 2447908.879 2471750.545 2192921.404 0 3947704.443 2813165.905 3024222.076 1923858.356 2243936.161 2703208.185 3497153.801 2746331.386 2324259.537 2799782.567 2170017.894 0 2430342.565 2273406.756 0 1463576.352 2260315.889 2109831.447 2028544.496 2347342.166 2504335.613 2186803.299 2097218.377 2439807.761 2645047.609 2609520.388 1805952.33 - - - - - 878.5087 52.2 4 878.6387_26.1 0 0 0 0 0 0 4888179.09 3776325.458 10471181.79 7189431.932 8429866.702 10629812.94 11803067.03 7213537.69 5536605.164 6966474.389 4978338.619 8067214.226 8917866.674 5286976.618 5146643.516 7507117.062 0 13346473.37 0 0 4780618.149 16566134.67 3886012.158 0 10515272.89 4170134.463 0 6190732.309 5710342.143 0 6237278.267 2744988.847 2196417.792 8366419.271 10315225.59 4048881.916 6332448.734 1953186.904 0 0 0 0 0 0 0 0 0 0 9053881.324 1449657.259 0 3736821.354 8684454.491 4244951.971 7297389.299 4615105.096 4924742.091 2561469.706 5272629.661 8275834.319 9269532.407 5370861.079 10211839.7 4774628.926 6985285.741 9905931.79 0 0 3912885.297 14269877.34 14544756.56 3926775.389 11016314.76 5111561.282 8604203.037 4205830.79 11695454.52 6895332.162 6902737.036 8519759.842 7099170.63 7168385.753 5975041.88 3312359.063 4516991.583 7321713.938 0 0 0 0 0 0 0 0 0 0 3235350.112 4409660.654 3099008.908 2695081.954 13440320.3 15732602.4 17299850.72 11835443.82 3339077.256 5105052.499 10807999.5 7681776.357 10248804.32 6314554.003 7520572.667 7550014.433 9968982.971 6563747.345 0 0 9587082.458 4735975.721 7536259.36 1605484.145 6696606.01 7584513.544 11709974.47 8681313.195 6389454.73 5330644.591 4088866.183 13006128.8 5360715.311 3278541.205 4536514.307 6187753.267 8289300.41 5993852.968 0 0 0 0 0 0 0 0 0 0 6186254.873 6164933.067 3944601.267 6125479.512 10510332.37 6362517.06 0 0 4765153.212 5556203.334 5326176.762 4759713.06 0 7009165.688 11570283.44 3995876.509 11746009.01 0 0 6519591.928 3632467.562 9038285.493 5435408.054 9098111.781 8122730.651 9573760.975 5119627.269 20493736.29 4223233.121 8500576.715 9595538.951 5224583.038 3549948.111 3582257.001 2494676.057 0 0 0 0 0 0 - - - - - 878.6387 26.1 4 878.7224_68.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240591.7632 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 115991.1811 0 0 0 0 134411.8394 0 0 0 0 0 0 6643220.116 0 0 0 925507.06 0 0 384079.2572 0 0 0 0 0 0 0 0 0 318238.833 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4388636.458 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1446593.391 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 878.7224 68.6 4 878.7347_66.1 0 0 0 0 4722441.682 4351940.972 4787868.024 5069075.588 6135458.806 5131864.492 5144637.541 6805668.042 5172350.084 3686356.078 5347626.264 7029983.381 5581552.361 4501592.355 8422389.354 3717978.696 3248976.251 6265341.377 3607843.39 5322151.982 4832775.079 5193112.648 5101664.128 6127226.613 5410330.486 6694812.184 6619890.887 7454720.625 6330409.538 6085653.31 5972087.002 4966279.863 5324064.977 5899051.471 3479837.008 5538299.764 5530803.086 6747500.188 4787599.013 4214440.832 6152651.821 4560984.369 0 0 0 3406813.825 0 0 2588369.424 3891238.705 5431422.275 4537313.363 5512149.303 4095758.406 6128687.761 3529055.013 6483740.953 7530204.294 7139138.971 6866752.116 4822222.507 4619426.155 4606213.695 3554984.398 6589213.287 3630608.97 5514334.212 7137991.397 4024060.886 3602736.481 6515683.625 5858865.869 6381724.352 5115034.188 5554260.383 7603886.846 4693630.265 5036231.469 5923586.502 4396167.206 7132732.798 4350149.677 6034960.076 6184951.407 5092703.305 7090826.655 3794578.292 5127857.738 4481287.906 5455434.941 0 0 0 0 0 2477722.155 3567533.187 3032906.315 4353992.681 6108550.082 5435635.888 6813210.727 7448657.697 6824162.664 5524970.289 4901673.248 4963292.065 4850868.976 8547084.978 5726815.75 6294402.551 6565229.734 6232146.19 4204142.894 5251587.983 5800178.576 3037166.83 4350971.014 4624352.331 5647856.366 6725158.005 4843501.788 5311568.952 4206093.749 7210630.644 6466951.25 6662050.925 6558518.542 4480306.676 5896234.054 5566252.57 5883012.983 3233934.665 5694404.078 5342670.609 6095209.409 4654293.228 4007558.58 1179461.881 0 0 0 2669739.52 0 3499149.779 3685024.983 4074677.647 4950564.347 4888439.776 6374623.111 5820281.334 4858516.102 6115254.636 5047839.295 7036450.206 4969869.038 9269588.741 7575807.939 4829123.981 6322680.84 5069723.227 5308292.906 7501020.606 3853397.305 4245314.755 5590732.781 5612171.857 6209727.56 4270277.503 6150411.764 7094178.448 5010048.207 6055490.787 6022702.552 5475915.866 3596573.25 4691234.246 5619489.596 5911146.731 4907662.389 5808037.489 4635365.374 3976393.956 3507615.546 0 2768339.443 2280646.124 - - - - - 878.7347 66.1 4 879.6424_26.3 0 0 0 1141968.204 0 0 1891005.401 2062521.157 5045664.598 2515429.318 1496478.054 3223579.106 6850995.365 3027436.104 4663896.265 3491251.832 2616523.057 2977376.207 5619381.007 2552132.551 3116272.348 4296328.26 0 3834855.063 0 0 3757560.716 8196476.074 2192143.937 0 7491888.463 2692782.428 0 2754858.546 4119150.966 0 2375135.501 2209760.667 1072401.236 4180032.103 3806553.066 1636758.274 1611491.954 1304012.964 0 0 0 0 0 0 0 0 0 0 3621590.03 2727170.459 0 3895273.499 6110531.833 3030683.554 2618871.412 2268973.841 5718162.176 2089539.842 1885767.474 4201102.363 4080302.862 2170031.904 4439952.379 2080402.939 2946223.931 4692969.032 0 0 440979.1485 4398518.478 4543773.408 3360401.737 3823574.836 1412912.712 5482157.578 3103263.043 5739969.366 4057323.155 2400192.627 4073022.604 4244896.65 1558401.521 2333650.354 2895150.346 2713312.783 2727642.536 0 0 0 0 0 0 0 0 0 0 1588844.142 4178674.499 2893691.93 1453476.313 4567308.56 10283685.98 6491799.57 3463364.183 4252411.235 652774.1369 2878083.067 3749666.274 4797305.154 3718673.43 3737783.087 2895094.248 3469552.63 3740868.976 0 0 2612217.185 2561928.293 4820522.36 2355787.175 3144021.384 2503084.561 4140937.069 2259389.676 2352770.69 4173450.128 3040149.198 3943445.35 3524783.126 2002839.346 2703577.005 1196048.283 4557881.779 2694152.65 0 0 0 0 0 0 0 0 0 0 2819135.444 2112463.262 1778498.297 2108195.005 2368382.978 1842491.664 0 8555288.557 3916646.859 2053234.28 2719886.903 2950551.578 0 2776815.828 2300530.817 3676347.426 4509142.922 0 0 4475848.096 3047837.958 7710473.847 3456471.01 4259356.392 1490439.674 4508452.935 4523289.622 3598956.532 2784927.48 4999396.474 2361065.792 5305823.552 3872776.961 3436674.87 1540535.46 0 0 0 1061902.832 0 0 C08154 Nandrolone decanoate 2M+Na Unique InChIKey=JKWKMORAXJQQSR-MOPIKTETSA-N 879.6424 26.3 4 879.8385_65.5 11989203.29 10006657.64 1181757.389 0 2067034.739 0 0 1533547.24 920252.4626 2624053.05 1199634.845 0 703300.4271 0 1637804.515 0 1848763.528 3591049.657 2087193.286 0 0 0 1736574.32 2424558.554 1564570.497 895351.1299 2084910.759 2260895.449 782167.6931 0 0 1198132.55 1048544.666 0 1155382.844 759641.8826 3332369.434 1564616.097 1774129.546 0 3234987.385 1405295.969 1361592.248 2742849.807 688580.8785 674376.936 1682803.714 1987509.142 3091519.99 0 3585276.082 1177997.496 181561.7149 2387676.376 2390671.478 496776.0298 2631186.292 1525934.402 3567230.962 1931223.131 1293877.696 3153105.08 3026310.996 1759577.463 2914791.324 1713496.475 1650901.925 1243870.673 2854221.304 1679598.629 2405529.158 7974537.471 445983.1936 307356.8545 3378658.681 2855505.29 1764492.046 893338.5036 856740.1277 1379196.509 2961897.248 2569748.152 6595343.369 1101113.399 1296867.166 0 1529063.794 850065.0449 1769322.157 2859871.884 800733.8045 1599768.381 1250336.957 474778.45 12927901.19 2637926.787 1673770.007 1469241.349 2564100.848 4715548.598 3347155.279 1195185.49 1418903.255 1100840.594 2639283.096 1591397.056 2106586.399 1617837.79 3343223.648 2073019.154 1303195.53 1250042.847 1919468.375 1651551.944 1281726.083 1289470.689 10540092.66 1715140.008 2247857.095 3481252.542 1336086.95 1573872.751 1385113.436 2671542.419 2102015.301 1357645.574 2649052.477 2251736.891 1367922.745 1251164.31 1414781.478 3442189.513 2223308.968 1668654.686 1441731.6 1370905.125 1150437.761 1687120.381 1355410.018 10995418.48 1955721.728 1085969.968 1443226.598 2294076.361 0 3660056.7 1102314.493 1409135.488 515242.4885 1105892.185 5295669.142 1063255.762 1335527.804 851029.727 6936142.954 2203750.353 2700256.63 1705091.535 1374677.303 3054768.639 3521945.604 1910009.863 491944.7152 8919606.546 2257525.697 1563387.305 501234.2782 956230.8982 556121.5736 2234630.012 2499136.338 4025223.329 2284620.047 1462048.439 754734.8095 648365.3485 3001154.59 1276210.439 845524.0125 839146.5146 1037189.482 880783.8718 1772944.573 981680.378 534832.7831 639807.349 555235.6014 1332110.572 8875409.76 5570256.272 3048845.604 - - - - - 879.8385 65.5 4 880.501_51.5 2759702.977 9743373.94 5102443.098 5040823.599 2229404.181 2842347.032 501936.6383 849997.5887 1911088.232 3760426.831 4016062.215 2654669.213 587351.2684 1137231.605 1974018.447 2825640.588 3034700.147 1757329.293 2079193.434 1200173.198 1733544.09 3114148.732 1276852.435 2938659.792 1977175.767 1330696.431 2402072.683 3570713.442 2678856.443 2909679.245 1520450.425 3108600.22 2395800.655 1659455.72 2600518.23 15757525.35 796314.6714 2390609.773 3618468.799 2281808.732 2617494.849 3048065.659 1834875.945 1911201.79 1764307.88 2463437.847 2489946.886 0 0 5003403.028 8258960.795 0 0 0 2161342.511 0 0 0 3234573.348 1462662.116 372604.4444 3413185.344 4916585.354 3751010.568 874153.7839 1680782.857 1119759.706 3104401.337 3504150.482 1491570.991 2115425.473 2004600.68 0 0 1496061.361 3241051.402 2079552.523 2208069.754 1974476.625 2272325.293 2571182.935 2797593.216 3584926.879 3616441.544 1734317.213 4648097.727 1711854.589 1720428.047 2859308.879 1717114.899 3206384.655 4489317.174 1436949.949 2264485.611 4577150.234 3712157.631 3671975.638 4871058.208 1670884.224 2064858.134 0 0 3812152.42 4036524.821 3199315.262 0 4630680.484 3723965.491 2709169.466 0 2767914.29 0 2864262.095 3085044.722 2448009.047 3428941.93 3495654.568 3032932.578 3136384.617 4373859.605 0 0 3511990.091 0 4729709.8 4328981.528 1899484.881 2168136.502 1548221.245 4355400.399 4474464.892 0 3676606.834 2290135.426 2935972.707 4466354.6 0 2514552.229 2939857.554 3086568.985 0 3238172.164 5071706.176 0 0 4081885.109 0 0 786021.7047 0 1505994.797 2061646.259 548387.408 1887008.998 1472922.905 2264683.893 4489645.923 2796350.741 1671077.611 2990301.467 2358871.203 3346537.345 1999993.817 4983443.513 7302535.195 1519611.112 1304333.172 0 196259.9684 2734760.021 3072709.727 1195445.334 0 3561322.613 3455283.812 0 2162552.839 8130534.04 3449052.964 2596569.255 2780159.813 2104183.155 2480314.429 3120038.815 1759619.514 1505047.335 1772596.058 2873977.896 1569946.131 4900715.736 1240956.93 C01457 Tylosin M+H-2H2O Unique InChIKey=WBPYTXDJUQJLPQ-LLMNDNAONA-N 880.501 51.5 4 880.618_26.8 0 0 0 0 2718480.12 0 0 3370188.669 3912844.723 3580784.025 3901607.055 4655918.218 6815969.834 3868168.441 4104776.987 3888646.861 3986095.929 3589393.794 5834343.864 3161860.609 3874326.746 4834519.661 0 5158348.377 0 0 3864644.909 9226761.36 2812492.155 15279280.48 5244647.136 3758319.987 0 3331124.49 5922196.163 10841464.58 4230912.111 3681592.222 4019708.113 4499393.129 4335703.257 3460542.841 3334703.301 3501225.576 0 0 0 0 0 0 0 0 0 0 5449000.644 2750356.751 0 4220410.823 7987340.726 3397421.997 3669894.086 3824068.338 4541387.804 2316465.576 4050870.102 4774184.854 5329342.283 3863631.129 6004207.208 2634369.094 8791280.094 5662505.952 0 0 2997331.718 4778220.681 4811901.28 4215908.216 3528649.051 13357842.03 5110919.264 4860199.467 5267588.375 4191406.92 5330530.412 4453365.443 4387405.855 3645992.149 3461164.591 2961155.835 5032169.817 5272186.286 0 0 0 0 0 0 0 0 0 0 2598591.58 5849978.739 2860906.952 1192706.109 2916184.553 10318364.75 11509502.43 5977112.992 3756116.977 2430992.312 4554749.047 5167279.088 5986795.014 5030803.254 4758309.368 8048046.256 4910243.549 4350439.596 0 0 5417279.506 3736696.659 4215702.688 4354658.593 3120137.599 3362220.862 7274264.801 0 3727735.831 4700868.188 8280229.983 7902107.513 2947420.936 2416158.972 2475143.112 4089284.04 5627043.6 6002000.725 0 0 0 0 0 0 0 0 0 0 4186090.206 2866596.107 0 2557370.376 3580980.788 2188282.216 10569275.15 12594907.67 6073578.858 3211019.619 4456848.221 3137510.933 0 0 5739835.596 4564367.201 5964930.839 0 0 4722738.54 3107996.55 6363546.497 3854902.677 3905697.728 4151813.333 5935964.44 3785756.471 10039309.81 4654884.171 4859863.993 4476240.031 5714307.633 4111924.055 2708572.318 2366319.355 0 0 0 0 0 0 - - - - - 880.618 26.8 4 880.7322_67.5 0 0 0 0 292436.3945 344899.4334 0 892796.5565 1486184.608 2555450.391 0 0 3016752.678 0 980323.5983 1490436.148 861385.635 1184475.539 1101729.46 1600114.843 1552805.985 2089527.462 0 2084784.902 597528.0419 1395762.502 1197507.519 0 1244008.679 3439624.233 3065950.635 0 0 1831196.962 0 2252774.828 0 1446863.731 1378139.596 1218848.122 2027945.206 2523122.199 1341463.093 2137527.435 789293.0941 0 0 0 0 0 0 0 1474200.837 1282695.648 1678099.813 2379546.809 1963127.589 4183102.334 2261845.35 1873543.802 252840.6315 768685.2958 2736364.052 2347149.821 1054761.215 2034127.903 1133249.65 1671096.865 2132516.141 1744954.283 3015210.096 1260089.364 360128.7637 1231210.13 1172296.89 1564632.931 1433349.856 1143169.849 700638.0254 2639069.442 3260924.931 1231754.458 2459660.524 452410.8293 2560126.654 2160507.548 949209.2173 1457491.693 583450.3234 660862.7772 660770.8131 2099090.894 0 873733.4792 0 0 0 0 0 0 499381.07 253501.4989 675211.5137 447568.4986 2471397.136 1991140.245 0 2191463.618 1671336.256 6117680.698 1813826.759 1762476.367 1924222.295 1072837.144 782007.3124 2127581.738 1882921.021 901504.0789 0 2336404.79 971772.931 425216.3904 1643027.653 2488189.131 584930.9609 1766223.851 1843582.913 659251.7606 3609568.146 2618630.064 1405166.241 1130388.28 2851690.431 1927224.469 2480930.638 2097379.355 1564020.456 1028191.148 1012073.082 2053827.796 1859170.41 0 0 0 0 0 1336011.104 0 643265.0094 847069.9601 1117879.941 682632.6897 1640555.024 1888394.447 0 1050063.391 4938125.495 2231628.962 2072783.568 1126319.748 3269223.65 2555709.642 0 0 0 2637928.277 0 0 954332.8869 1609281.917 1928007.671 1635680.011 1161676.359 2514252.636 1921095.632 1005744.825 2300615.771 1104330.872 0 0 1961111.792 1507902.817 2120513.219 1376787.711 539077.2644 558467.5578 0 0 0 0 0 - - - - - 880.7322 67.5 4 880.8165_65.1 962078.0663 2547662.68 1154782.576 1088891.827 299185.8627 424060.145 399989.4103 239816.2971 119200.9762 501776.3958 238839.7086 689132.7513 210151.5145 188399.7151 155048.1707 0 1734239 271241.7883 1022207.642 1140660.468 550908.0155 253313.191 306892.5417 286186.7838 558689.627 193967.1873 682330.742 606677.5327 327314.1863 190269.0554 1638058.939 252080.5716 0 0 204704.592 418341.9859 216199.2671 192941.694 310456.9732 301352.4672 311665.4826 0 157653.5482 1127244.123 320328.8868 129652.2127 1205855.044 965293.9999 1490874.494 2271121.049 1191126.585 1512462.244 1025315.646 387530.3645 203175.4364 445508.6096 251148.2298 681031.6905 422414.5833 237682.6826 481233.7125 268851.6902 296110.9432 1172148.081 381374.6298 368161.1697 457832.5497 413737.4434 221545.9032 985412.8452 610269.8695 599316.8198 195624.2261 354123.3937 726956.076 482726.9943 2030620.005 96389.92738 140557.0077 261764.0351 861506.0811 277197.1085 0 280933.3418 0 269628.0828 1234793.055 197464.9071 242990.5852 288399.3948 240119.9994 94376.43756 260188.09 477135.1152 871056.1727 1282558.834 1618097.951 1763055.749 1184056.718 1313348.756 588281.3301 325386.5298 923370.8246 301535.0743 154561.4015 305654.2176 151333.8252 163577.308 111911.4445 154819.4964 568179.1991 351171.5667 258627.5782 409386.3346 78158.07379 207772.6849 833649.761 294644.3285 249242.0382 276754.9957 180472.7993 449202.8056 1212645.04 290122.5719 657866.5418 0 1396851.826 1112009.506 0 548329.6047 0 533986.715 0 853418.3881 102540.3564 286926.8637 216158.825 215728.2344 1189954.919 1340056.117 563506.8099 239131.6831 1146973.681 886191.4427 1527655.378 2130547.814 1039042.631 1270925.162 196957.9735 913896.586 181333.2181 481515.5156 375953.9057 282026.6751 435640.3508 675400.581 353067.5757 0 0 397510.963 945641.9932 296661.2822 105854.648 320289.0815 1126179.699 147484.1797 1057521.805 257897.6807 330282.1059 0 152933.1928 292359.0067 429964.5848 178190.653 0 399843.9051 211709.5201 246295.8251 79804.74029 1176551.734 251250.0382 470450.3026 174614.8638 298535.6024 0 264221.7297 356530.8107 1364140.889 1355746.463 1879407.182 1030097.128 - - - - - 880.8165 65.1 4 880.8167_11.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1700712.612 798029.8477 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53299.97399 53893.02481 56582.93387 138902.2704 55843.38538 57049.78489 68883.44323 61456.18776 61863.9102 74915.44075 68665.46176 69612.40153 67399.93367 66794.52763 232754.7685 50885.40995 62366.94437 64698.5519 55451.54824 1787714.154 49766.37954 58539.47206 1452097.695 51789.10643 58108.8042 1363989.053 1304787.226 182857.7496 59958.55794 57874.05492 51188.11297 52762.52169 56229.92743 4801553.399 63620.99975 0 57712.11322 106502.4569 57163.62946 51393.73922 60147.41639 58486.52109 61946.86671 52288.61054 172270.204 52701.62808 56179.62402 55754.25126 37183.1342 31100.23697 30374.45927 32761.37329 30054.13592 31103.48349 31458.07567 35100.31094 30958.47224 34867.64364 34414.03258 34955.66042 1233950.148 0 32879.51056 31503.88768 39791.35269 1616866.78 31153.98492 3557393.242 608345.2884 33352.96146 33824.42839 33931.92429 32002.40894 1258098.85 34417.82019 29718.66213 34812.27243 33654.16642 0 0 34488.70255 30368.32696 33614.84745 0 31036.028 30300.87148 34214.37157 33461.53954 33362.70103 107880.4467 0 49191.1117 32007.45908 30244.23773 29280.74259 29566.43639 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4299644.484 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3613434.661 0 1061644.91 0 0 0 0 0 0 0 0 0 - - - - - 880.8167 11.1 4 880.9848_60.6 0 0 0 0 0 339994.4121 0 0 0 0 0 0 0 0 0 0 329041.0879 3367830.421 0 0 0 0 201672.6988 0 0 2032726.305 0 0 0 0 0 0 0 0 0 0 0 0 1234576.22 1008474.331 3002975.652 561656.1241 3840862.048 0 1722879.501 2888968.344 0 0 0 0 0 0 516945.5049 871698.6929 0 615773.0533 0 0 1225775.27 0 0 0 1281775.939 0 1510597.472 672305.5993 0 830941.6044 6156509.828 2174029.769 0 5632648.258 1078343.305 0 0 2000415.973 1529331.254 0 0 1652922 536086.5552 5971868.988 0 0 1392165.664 0 0 518207.8612 623270.828 0 1655287.179 0 0 836736.3081 0 0 0 0 0 0 464443.0116 630063.8984 3076778.374 0 383906.3248 0 2066132.051 0 4947252.652 0 0 0 0 0 0 0 9789872.952 0 0 4051768.404 0 0 668533.2588 510634.2368 2085008.961 482962.7732 0 786222.8188 1302661.52 6365670.61 1094918.562 698692.2169 1614888.211 0 0 526341.8982 0 623965.2 0 643707.2662 671614.5308 516801.8829 0 0 0 0 0 0 589486.4505 0 0 1662758.325 1063884.4 0 5087096.496 3141778.802 0 4324494.719 1288823.087 0 0 0 0 1062526.971 0 875291.0813 0 0 802111.8213 0 6512934.5 0 0 0 0 1402509.218 753487.7935 2013345.862 895883.4216 6637845.693 460158.2193 0 0 3643551.229 0 710498.0785 504696.0412 0 0 0 0 - - - - - 880.9848 60.6 4 881.4958_52.5 0 0 453636.1136 0 168685.6037 467177.0839 762063.6668 658479.8574 0 775862.121 744802.405 0 570621.7561 0 0 0 0 943819.9762 0 0 0 0 0 0 7496292.547 0 3653819.497 0 2860362.926 2359338.536 0 0 0 0 0 0 0 0 380039.8882 0 0 0 651222.8224 0 0 0 1621951.325 0 0 0 0 0 0 633972.7692 0 0 707643.6014 1205581.518 0 0 0 0 0 1214844.459 1146765.131 0 1029698.37 0 0 0 447743.2268 3239620.583 0 0 0 0 670523.4621 0 113494.0702 0 7468055.01 0 0 2554995.613 841693.1686 3746476.922 0 492640.7833 0 0 0 0 2773928.323 1786066.45 3866747.313 2066155.637 0 0 697202.0715 0 0 0 1625220.741 353072.5954 0 0 0 0 7334882.901 3777247.022 2254569.245 1860500.457 0 0 0 0 1034881.572 0 0 0 0 0 0 0 0 0 0 3847790.469 3458616.041 0 0 0 0 4560082.174 0 0 0 0 0 0 0 0 803900.1727 575293.2635 0 0 0 0 0 0 2297484.723 0 0 0 787579.2424 0 0 0 0 8762927.459 501072.2016 1187818.079 0 4332241.239 3102078.798 2028466.244 0 0 0 545453.377 888776.1745 0 0 1024048.854 0 3833353.563 0 3812128.819 0 0 0 0 775306.119 0 0 0 1223493.498 0 906071.9163 0 0 C13173 Roxithromycin M+2Na-H Unique InChIKey=RXZBMPWDPOLZGW-XMRMVWPWSA-N 881.4958 52.5 4 881.8733_66.3 0 0 1703794.339 1498423.572 0 0 0 11004676.42 0 0 0 0 0 0 672774.6418 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3999061.425 0 0 0 3977568.405 0 3773359.984 0 0 0 0 802894.1391 3783350.184 5067514.358 2385967.947 1602594.531 2137679.122 0 1185066.07 0 1986821.411 1595176.13 0 0 0 0 0 8571589.545 0 0 10248348.91 0 1780374.769 0 0 0 0 697387.8869 672773.4082 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1304140.513 1241567.582 814243.801 731299.5105 1826988.174 1722435.186 2092645.975 2010680.909 2151279.459 2987248.14 0 350236.5669 0 0 0 0 0 0 0 0 0 0 0 3173939.769 0 0 0 0 0 0 181182.3797 189001.4823 0 12770660.02 862620.119 0 0 0 0 1073704.282 0 0 0 0 0 0 0 0 0 0 696429.398 199142.2569 2424064.008 2199995.181 3170399.827 2567746.956 4251664.192 1877780.519 1226557.145 802848.4128 0 0 0 0 0 0 4161994.274 0 0 0 0 12375395.19 3145454.433 0 668623.7999 10931072.21 0 683957.5328 2122069.899 0 0 0 0 1819962.927 0 0 0 0 0 15357926.92 0 0 0 0 0 727656.5815 996742.8663 2275197.284 1551016.343 1892125.192 1292785.52 - - - - - 881.8733 66.3 4 882.4987_51.5 2325553.93 0 3870321.5 5595555.742 1825780.909 1637965.224 426105.0214 3228527.516 2155461.758 2747267.606 3549640.614 2451780.421 1995566.79 1617302.776 2904925.705 4181378.114 2886689.149 1756130.306 3362400.655 1272294.011 3198721.034 4101428.536 728381.2679 1250422.038 1567441.959 694989.6257 2011825.024 2823234.293 596630.8021 2873525.369 1680092.281 2344569.893 1050864.017 1852476.744 4129007.503 4474644.763 0 1785452.504 1063219.492 3466334.966 2617260.37 4699447.86 3460952.969 1586875.337 1754025.782 1140290.026 4473239.235 3246122.315 10987209.02 7908970.535 5998253.085 5857038.194 850227.523 2931563.227 3056835.2 1042600.649 1898005.507 1402066.647 1997208.129 2126158.192 2277572.959 2438703.596 4782833.193 0 2341967.754 1558971.938 2232844.789 2047361.793 2294914.673 1836956.047 2488283.473 2242467.32 707699.2481 592326.9115 1871465.091 2003151.923 1716198.497 883108.0614 1564615.007 1927309.545 2366168.377 5562969.945 1722423.927 3030633.847 2442228.493 3513868.845 2396581.164 1299722.03 1939671.919 1916574.707 2061196.89 1868273.596 1977833.816 1361979.887 5448209.248 5311340.219 2442316.17 5106087.558 5840108.787 5006065.504 0 431444.004 1897630.763 1374295.082 1024807.847 1126706.711 2213880.673 2026543.171 1453256.035 0 0 1515892.433 7778838.946 1714282.056 2776133.495 2849258.034 1957732.008 2729645.594 2144708.027 2948956.425 549765.0933 568359.8865 3201725.62 0 2345649.877 0 2776859.398 2660248.238 1008016.429 2294761.396 1720625.721 2148720.138 0 1306682.191 1769593.883 2293223.671 1810135.034 2099536.078 1525997.796 2318748.323 0 3734545.04 3626533.829 4014076.447 3875305.234 5561128.225 5215660.831 0 1210345.772 0 2563883.578 3081822.697 0 0 1055759.64 3126633.547 0 0 1890554.113 2168656.917 3271958.296 2104810.981 1475277.196 0 3619592.506 1362640.667 3011015.655 0 0 1977908.686 2454142.738 1675215.774 1359113.188 1965614.708 1321438.235 1807556.85 1943867.336 2136419.022 0 2203418.53 2384778.375 1233687.797 2876466.003 2779656.743 2107743.695 456894.9289 890856.9176 4128025.275 3707574.995 5891329.751 3028326.071 C14059;C16870 Leucomycin A6;Dinophysistoxin 1;DTX 1 M+2ACN+H;M+ACN+Na Multiple NA;NA 882.4987 51.5 4;4 882.863_11 0 0 0 0 0 0 0 438964.8409 8517.229094 166949.4123 23574.95777 29642.12798 0 0 13507.40327 0 0 12181.86967 16567.01809 0 27486.0218 0 0 840593.5924 0 18709.64696 636910.6626 0 22416.30504 110382.7418 0 16070.86791 0 21609.2517 20774.3188 1959127.517 0 1089580.253 20770.88341 22427.00762 29019.39674 1323394.232 29141.88175 33765.92219 15330.40835 0 800250.9668 0 0 63827.05178 82364.26595 77259.42002 78001.87812 0 640805.2738 83055.696 82461.47438 81806.78452 88935.1477 94639.06292 593389.2461 71092.68041 90374.64894 0 0 0 3241123.166 76279.93663 0 0 77366.06864 70572.57703 0 68103.32978 0 764903.956 135381.1322 1732357.987 71234.66595 70523.20739 76302.89926 0 493424.2794 69896.71053 0 429990.0371 86927.32158 75296.37101 0 0 90250.39564 81338.85732 62211.50377 273775.8323 66403.20279 0 62414.34027 28963.93195 38230.31504 884568.2139 27770.6501 27065.86801 738521.5064 651963.4318 43496.65252 635913.3984 69681.14229 58618.556 213866.8797 0 36498.09373 52242.34865 56190.38445 63480.39448 51364.65844 58291.9736 1050521.139 1821539.009 36346.57833 37548.49578 60021.44722 36873.34947 189934.1206 49771.78419 16617.78261 45359.38903 52444.50001 1093275.957 70659.90818 61555.83497 70707.20767 1282968.518 59725.87445 73757.5344 60045.1951 34870.28457 46960.89888 43411.27791 50714.04507 50214.16203 35373.70035 30602.33933 45919.13243 37053.1268 15035.11406 38814.00637 1453731.165 0 72060.97104 78900.52789 45969.55416 80176.69208 116492.8764 76192.03409 1704399.419 612500.6464 74732.86356 111036.4407 90698.33644 110835.5405 155973.0369 119562.096 110578.1115 108774.4824 223063.1602 74823.96005 102870.2913 98576.55593 67960.81571 80747.67185 64826.12049 104486.4406 37053.07872 103893.5001 118720.6735 468868.3257 193185.1389 91358.78598 98592.0098 46722.32023 54119.84307 870834.0191 69263.82084 114911.2949 68762.38347 86703.91812 1193021.15 68594.42432 81774.13407 57685.61989 77144.48041 - - - - - 882.863 11 4 882.9812_60.5 758211.1558 0 3787365.795 186462.9299 860286.2965 1961980.001 850145.2319 834494.9334 1012795.563 1717012.058 843393.2144 535297.328 1113230.327 947391.2796 1129605.557 1196230.842 1039922.972 961506.1223 1245426.172 932698.1483 1037224.803 1543247.849 1143680.518 1221537.793 1489754.47 1003358.261 1072588.146 957760.5917 683124.1441 1227628.69 1185599.843 1265111.606 657072.0143 1385104.488 1056647.322 860003.748 0 1122313.292 1024123.576 1456380.624 1385838.93 1136736.453 1093944.94 823113.5395 1324610.289 1102434.278 263475.7805 0 0 0 0 0 1890609.054 1519044.668 1173139.767 788995.0573 625805.2552 1267704.002 802588.7468 0 1464116.157 1150917.236 1571971.364 1468443.037 523542.9437 1214800.378 1250355.412 1443126.648 936417.6931 1230674.142 1311612.847 2665360.759 1034206.611 1274205.974 885791.3746 837226.3982 711450.8524 1039468.64 846161.418 1452063.283 944438.3299 2117567.556 294512.9475 1495732.63 1541779.88 1038960.572 903180.573 492211.6535 1714080.288 502808.1602 1050094.68 1458421.741 1286422.666 123584.4606 0 0 0 0 0 0 822998.763 939568.6542 746714.2501 1025096.418 903688.5303 1266337.161 1083669.593 1283582.552 719199.142 2033559.253 0 693027.1543 1064603.977 881206.6705 1642186.679 679548.6643 1260551.33 871256.7938 1013115.922 1190209.381 1244855.469 1094372.584 847298.7234 1130623.819 1117762.962 1072992.901 1228778.934 1146445.863 1419244.358 1065010.419 1007608.756 1153729.157 1319103.253 994095.466 885763.3447 958434.2367 966916.138 925239.8224 887869.4086 933669.9221 1165270.801 883224.5389 2329190.53 0 0 0 0 0 279458.1951 579553.1527 732748.145 801797.7667 1682007.1 1413399.026 987809.2611 1578510.35 840109.9851 1016815.365 1248352.927 662352.4972 615885.9329 1700163.16 1783609.893 1308739.974 0 734040.087 769965.7171 631619.3478 237485.8794 1070610.226 1174669.289 1333980.851 1004474.462 955263.9898 845701.716 937751.2681 1033046.273 1901704.696 1810294.026 1166908.724 1302531.441 1238776.189 621936.0621 1795950.795 1205415.402 1239430.87 1064973.324 1027041.112 0 0 639814.2061 - - - - - 882.9812 60.5 4 883.4924_52.6 0 0 0 0 757653.8303 546768.8368 0 705395.8128 0 1080485.123 854459 0 1379335.567 0 550298.2766 1105481.345 1909778.643 833537.0433 1013127.499 0 0 1193381.546 393334.0187 506396.9202 341165.7524 1440083.196 779007.6502 0 855838.4088 10855602.04 1230084.109 820493.9774 859372.4909 0 2311966.493 0 0 800068.3602 784570.0318 771808.5989 692889.9645 913687.0485 870839.2371 942072.7968 551942.1676 907865.4717 756316.976 0 0 0 1827673.93 0 0 0 1188785.799 1437251.793 0 1265156.343 865739.7477 0 1806529.563 813970.8971 0 0 1413525.782 1410849.711 1289790.156 584508.6059 1095347.422 746616.788 0 834546.0466 0 0 0 757947.2843 747682.5314 1193676.916 0 885321.604 1431750.645 1019240.114 885825.6164 0 931439.0928 592958.4798 1095999.233 758177.1931 806167.2796 904430.1187 832287.7719 5616444.357 108527.0588 349166.2516 0 3441118.769 0 0 0 0 0 1669846.012 548035.5105 2275896.043 0 722466.472 0 546999.773 1021992.192 0 1159773.507 1956293.705 0 1007122.486 1763172.835 1118919.552 1449649.933 706169.5593 1374960.249 807049.6577 0 0 0 0 1379970.814 0 5083236.827 1932264.349 0 0 856773.6491 895511.9505 0 0 0 905851.3271 514734.8311 882322.2504 0 1244939.602 1020476.219 0 1294130.999 0 0 697985.0449 1501826.918 0 0 0 875809.7846 0 0 0 1283279.467 1566187.127 1479963.317 0 0 500118.7261 992304.235 943352.4991 0 273149.2371 1355157.159 299372.855 0 0 0 1347190.268 1359186.185 3910577.967 0 644603.9109 1309363.28 1926425.11 3295914.329 883287.361 0 502425.4978 684651.3357 603407.5343 4221221.401 787812.9898 1030699.96 587130.2393 361016.0087 0 1301807.977 423306.9311 305794.3347 - - - - - 883.4924 52.6 4 884.4948_51.6 2389968.786 0 5214414.631 3440137.262 1612075.05 1696122.146 1853818.169 2076692.351 1595798.949 2740527.836 2251950.489 2525278.408 2229643.394 902533.5818 1941241.226 2276165.332 3517995.213 2002162.498 1527807.837 1676594.941 1778156.06 2214761.054 0 1809160.512 2296854.158 1929563.053 1297579.653 2144262.653 1499309.286 5327074.73 2110791.838 2618042.978 1050251.32 2013891.769 2250676.498 4021265.305 526008.0088 1451019.483 1385162.941 2559002.403 2284235.059 1829148.527 2648444.192 2029729.95 1990971.263 895955.7658 2866770.967 0 1824319.269 0 3993928.979 5073158.644 0 0 2945081.81 0 2003641.531 406331.9384 3332194.801 1445734.068 2487799.213 3058275.332 2980160.193 1137571.337 2936039.588 2682395.329 2516510.517 2742628.858 1133397.637 1663329.996 3566536.889 1638830.438 0 508914.0583 1716150.882 2176766.351 1036934.106 0 1964511.197 1871703.457 2145764.173 2766703.722 1811639.71 2901608.47 2299738.295 2196897.221 2279539.892 1315873.808 1320251.056 1250935.117 2832306.324 2147713.58 1860635.259 1794886.178 6165067.537 1012764.601 1150302.166 3026684.249 3927236.333 5825744.58 0 0 1283007.64 2253277.2 1415830.495 1590191.227 1978882.877 2472136.027 1205291.058 1197704.211 2251956.62 1305426.231 3402083.64 548876.6609 1804258.07 1510657.186 1372641.943 1785995.188 2222633.649 1561743.874 312457.2451 0 1040252.669 1476590.264 726607.8258 3309202.358 2224619.118 5272179.894 4696951.235 3815339.595 2942447.34 2293479.372 3189070.644 1924787.123 1318415.377 1588820.979 828091.9903 978555.1469 2756017.229 2437460.015 198476.1123 590392.8728 4517941.39 3320956.972 6052577.372 0 3470411.497 1251704.844 971514.4321 2303292.08 1542256.772 2434455.537 2112591.248 1743791.693 1083665.311 2730547.296 2571319.889 4685563.818 1973814.146 1884840.008 2540733.434 3696708.067 2622112.503 0 533817.4753 1187313.533 2751296.456 0 0 1588738.45 2872972.302 1654711.404 1411035.953 3227421.125 1098757.464 0 2124419.682 2966677.487 0 2458693.987 2474511.026 891022.5369 888165.0466 2141854.904 5514235.173 504232.9181 759051.3156 4079105.912 2840225.276 1788236.506 2142543.658 C10824 Solasonine M+H Unique NA 884.4948 51.6 3 884.9773_60.6 0 0 7457433.722 0 1379954.704 1019382.684 535999.1448 523433.5504 0 0 938470.3163 0 593902.4858 382515.0438 691587.4905 636908.7364 754925.2758 979606.5848 0 0 1818790.868 865369.9623 750967.7423 815365.9965 899453.4277 282106.5847 492813.9422 0 726058.2403 0 0 528852.6369 575614.9886 480116.6933 584931.4014 0 0 459829.2289 759157.0243 731832.5599 951188.1536 675418.5942 984912.3795 3721555.623 899806.9916 791355.7063 0 0 0 0 0 0 0 1907972.224 0 724053.3942 941156.3388 1020935.826 1246726.228 0 1325090.92 2265162.948 2476522.726 1567636.665 861037.0708 0 680898.2954 1102031.245 0 1059817.743 214745.2897 962597.1119 0 846953.4258 924810.8448 0 0 0 0 0 0 0 1383282.299 2196230.546 1687455.629 0 0 750556.3321 0 1107303.613 1832970.791 0 1482803.652 0 0 0 0 0 0 0 453900.3137 178403.7481 0 942300.4547 312036.105 443824.3926 0 814258.3538 0 6903773.656 0 0 0 0 0 1324959.158 0 0 1174032.971 475529.2204 0 498736.9852 738658.6591 0 1077519.241 714679.6576 827427.6341 793903.5544 0 0 0 554812.4269 477259.5077 0 1158458.493 627186.0518 0 1388240.309 568049.2193 0 229147.2044 0 2762007.657 0 0 0 0 0 0 34228.83532 0 0 0 0 0 0 0 0 306065.9753 0 0 0 0 0 0 0 0 0 154890.239 380677.0373 0 0 0 0 0 2609523.105 0 0 0 0 4406500.856 386157.2295 367044.7678 0 0 0 92211.82596 0 0 0 528719.1787 - - - - - 884.9773 60.6 4 885.4893_52.9 0 6525478.074 0 0 3854459.17 723348.2979 618314.474 541957.3604 0 920115.2581 1923771.083 0 3345893.72 929330.2797 4514053.865 0 0 0 0 0 0 0 223705.5172 0 0 630781.4971 1327032.853 0 660308.5354 0 2581747.284 2250868.219 0 0 0 0 0 0 251706.9477 0 0 1126853.857 891742.1185 930126.163 0 0 0 0 0 1677601.469 0 0 1120038.499 1244450.542 1001005.776 1326184.525 1126315.681 1174207.836 0 1053975.525 1088951.993 1270311.356 0 1574962.756 1308450.325 1454950.628 1438764.847 880791.6653 1150134.181 745041.2604 1096697.301 1204647.175 0 1111631.214 0 873583.4329 0 1106909.945 716217.4306 496113.6839 0 801764.2934 0 1364901.43 1105015.014 0 2432828.062 0 0 0 1011662.355 0 0 933379.5732 3783713.948 0 0 0 0 0 820461.3959 1257408.433 1927486.103 699256.1454 0 1133561.904 2631556.35 1027487.39 0 0 1002336.537 994647.7095 2517347.485 4883637.756 0 0 948661.1861 951870.777 4667076.422 721295.873 472467.8675 1311836.11 2949200.172 0 0 0 0 1242675.414 0 1256595.216 0 1206183.972 0 950629.3125 1049098.535 1445051.074 817607.0843 838824.5367 0 0 509578.7834 0 0 0 0 0 2493250.522 2357762.85 976203.5618 0 4113404.902 0 823682.3752 839021.0498 0 838804.6213 3348988.474 0 0 600923.9286 5345428.663 0 0 0 0 1634599.156 0 499894.9037 1041089.952 1162147.608 811885.3149 8614599.317 0 864016.6849 0 744180.2376 3659588.378 0 0 882141.7993 658422.9122 904464.4799 0 1032783.189 0 748743.8409 553006.0934 0 0 0 0 C08894;C08901 Deltonin;Gracillin M+H;M+H Multiple InChIKey=OLAMGHNQGZIWHZ-UHFFFAOYNA-N;NA 885.4893 52.9 3;3 886.4721_52.9 0 0 0 0 0 0 0 0 0 4429878.428 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2055930.439 0 0 0 0 2895808.649 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3340212.971 0 0 0 0 0 0 0 0 0 0 0 3123964.414 0 0 0 0 3385030.743 5758081.912 0 0 0 2709557.863 0 0 0 0 0 0 814602.102 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2503183.013 0 0 0 0 0 1449806.792 1800026.971 0 0 3751683.803 0 4733931.839 0 3081817.793 3517006.154 0 2107550.642 0 3077311.297 0 0 0 0 7206211.161 2747004.015 2407664.727 0 3064131.506 0 0 0 0 0 0 0 0 0 0 0 0 4024276.105 4133477.503 0 0 0 0 0 0 0 0 0 0 0 1435402.958 0 0 0 0 0 0 0 0 0 0 2250845.63 0 0 3139507.987 0 0 0 0 0 0 0 C16907 Azaspiracid M+2Na-H Unique NA 886.4721 52.9 4 886.491_52.6 2236643.406 5314316.13 1833740.711 3741556.438 2811638.85 0 2241366.071 2944750.028 2872253.845 0 1475844.483 2385801.315 1892613.479 3213172.525 1824180.7 2699019.322 2600015.228 1845364.027 3103861.68 2006224.26 2040656.33 0 1422309.331 2093920.089 1817992.415 2208198.438 1945016.143 1661186.789 0 3731731.061 2352699.821 3419875.721 0 2299864.166 4031023.145 1630424.228 0 2452014.405 2485574.14 2812613.162 4106971.527 3410646.236 2473711.359 3104112.548 2441750.987 0 3471923.26 4447804.521 3136260.42 2572353.511 5119609.994 3260357.177 1873327.779 946391.5219 2073363.137 2601201.105 2509807.988 3170174.344 3277685.994 2108650.053 2093326.014 1761890.711 1708330.138 2535215.842 1625765.646 3034562.848 2335307.535 2267257.263 1946787.627 1573569.688 2660939.847 2202125.345 2059298.579 0 2460284.71 3572322.79 2207443.118 1439351.468 1132286.458 1520804.221 2016441.905 896190.3808 1266051.952 2472949.71 2202121.36 1905474.882 2491099.381 4169150.659 2042937.897 1720471.299 1942967.498 2016429.491 0 0 5259789.215 3088190.089 2425603.626 2082101.278 3348408.367 1868753.156 0 683967.4477 2762819.113 2540110.678 1735894.745 2248889.46 2267791.408 4123409.697 0 0 1708635.215 2415427.11 3681517.666 2655924.067 575616.5684 0 2172343.49 2619368.577 2123676.093 3491273.455 0 0 0 0 3054424.021 2403253.887 3256339.18 3631164.547 2590126.248 0 4532254.078 2661925.482 0 1625947.589 2652924.978 1897764.178 0 2133640.677 3110511.835 2458457.759 2204405.812 2379625.439 584732.2193 4247861.756 1779632.87 0 1853236.952 3730869.741 0 0 1031578.62 0 2167809.003 1230312.878 2483257.406 2782548.453 2425867.346 0 3364049.607 2061708.941 1446403.857 3513127.313 0 1618356.649 1130512.587 1643686.102 2178648.077 0 576792.8286 1718763.496 0 1837082.668 0 2133014.042 2757258.628 0 2450971.646 2260291.156 0 1983285.299 3272187.758 2800489.084 2854971.234 4250568.828 1543782.777 2391432.113 0 0 2293480.604 3539507.968 1920870.206 - - - - - 886.491 52.6 4 886.7659_65.7 8929066.925 4004175.235 5816391.866 4684872.325 7758442.532 8241387.142 10011605.23 8880259.63 12405922.65 20183244.3 18950357.79 11204443.24 13114448.4 13849732.39 13657022.22 19635873.4 9660182.577 9853142.262 10646779.47 11001472.37 11820498.83 13828161.73 5936466.64 10300462.65 7520989.149 12625733.3 9240277.05 8789423.51 17729152.15 16162119.61 11039068.87 8676449.353 9753464.274 10167994.89 12256085.53 8111466.003 10818341.36 12547984.57 6648380.02 9755439.229 9905451.624 16095771.16 16518615.4 11735157.95 5978924.01 10040488.78 5870587.74 3649891.588 3827729.43 3737263.643 6143665.275 3930524.365 7056672.687 6783830.714 12505781.37 8822530.388 11078508.32 14566540.88 10053253.44 13024732.25 11572004.08 10376651.19 16858938.62 10425243.26 10162987.49 9459083.412 13992114.69 11858958.41 12581537.79 9489233.638 11240950.23 15868841.92 4832479.969 4762880.705 9593920.266 12577704.8 9046412.52 7569599.872 15613863.76 11188628.58 11675809.27 9873745.038 13367615.49 16689222.96 16998952.93 14630234.04 14829101.77 14003681.02 10484737.81 15091729.59 8670017.251 9434472.393 6774869.198 7099411.434 2944660.594 4446441.726 3669770.548 3642206.904 5471195.637 5941775.236 5024093.86 4450363.268 9433423.235 7967994.009 12271999.87 9806647.537 12121718.9 15987014.92 12248205.56 12275151.6 12427383.37 6561831.267 19716587.69 13837820.94 15129216.05 15296349.71 11819106.55 10404863.52 11450397.47 14225805.31 5823906.374 4749957.406 13514821.62 11729426.85 8749175.279 10669379.46 15096325.24 13270441.2 15922606.47 15715918.82 10638898.1 9735092.354 14428999.15 13818290.39 13079193.98 10424646.92 10232244.78 10085402.28 9364403.754 10652528.5 7976832.479 5994165.817 3715561.396 3434971.714 3972916.413 4506098.377 4316450.816 5925987.713 5272359.444 5410654.955 9132199.147 7384833.728 9296777.805 7263498.036 10868051.68 12227168.24 10745237.94 16454492.4 12102319.44 14582132.09 12859744.14 17798287.29 11805235.17 13996572.21 16189928.2 13473473.69 13197811.39 5576928.859 5177504.134 13888239.01 14679695.45 15173562.8 6302058.399 14899187.61 11960934.37 12881913.01 12187772.95 11242249.15 13512411.45 10213757.43 13270438.27 11043994.68 9076301.917 8913363.154 14951992.83 8159202.83 7940134.217 5307256.852 6341354.899 3849100.285 5716647.06 - - - - - 886.7659 65.7 4 887.4527_52.4 0 1586284.945 0 0 0 0 0 0 0 1377347.135 860388.102 482924.2394 0 3058038.451 0 0 0 0 0 0 0 696607.2303 0 1768773.957 0 1196661.817 1632308.49 0 841871.0191 0 0 0 0 0 0 0 0 0 0 0 684596.7046 4590727.062 1225286.468 0 740888.6924 0 0 0 0 2816160.25 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1298757.363 1732034.668 3106930.765 1499855.79 3765584.756 2141946.585 3556275.983 2993945.948 3067565.578 4127806.589 2507848.19 2562168.299 0 3805146.984 2185220.76 4781902.395 3705079.819 2435666.606 3281761.356 1249481.139 1254227.009 3324457.072 2555344.542 2866769.729 2850331.923 2184811.389 2053073.677 3592604.89 2075830.943 2884311.969 2979056.174 2320530.996 2519172.742 3038234.65 2878589.451 2616546.139 2514582.725 2276571.342 2661549.3 1324021.739 1576733.499 1524262.404 1004940.818 0 8000843.865 0 0 330401.9969 281455.9344 1144999.036 1998588.219 1100122.825 2826586.969 3510752.433 5217012.663 4157899.772 0 4994390.676 2915755.078 1280679.629 2365901.825 6078381.99 1064083.621 2874674.209 4815495.636 2144825.917 3602433.286 323997.8323 1163911.53 3206878.022 2039659.284 4055182.158 2683447.31 4565608.463 3391491.197 3808799.395 2942735.461 3463989.213 2837783.534 2802755.114 2191977.862 4746709.384 4053062.061 1852018.659 1851757.63 5167062.189 2555821.861 286550.7857 497953.413 0 2339877.324 0 0 0 0 1263975.051 962173.2529 4605262.928 4074608.551 1510105.486 2224683.09 2138067.035 3131211.606 4935820.128 2128201.294 6494699.824 1663133.876 2344389.33 4815541.421 2627245.035 2986762.595 3030235.075 2564521.447 4068690.007 986480.6578 1904466.811 4084550.114 2859615.33 0 1418963.018 2095837.468 3220097.792 2555144.215 4864389.407 2459571.234 2577197.934 2194395.168 1521971.657 1498500.362 2640673.155 3385633.889 2348816.727 1883858.021 1165881.279 1240003.475 801353.988 9827314.844 871296.6772 - - - - - 887.7677 65.6 4 888.4485_53.8 2231584.271 0 0 0 1597938.191 1889820.32 0 0 0 0 0 0 0 2109555.346 2573488.655 0 3668579.122 0 0 0 1048718.253 3842382.159 0 0 2063716.547 1570372.258 1896201.644 0 0 4950672.616 2109006.285 0 0 1932280.994 0 922641.7544 0 1652833.94 0 0 2460991.732 0 2474387.961 0 2190058.744 1314133.871 0 0 0 0 0 0 1545254.694 875124.5732 2996652.54 259379.1913 0 0 0 2415556.542 2533958.342 0 5785921.84 0 2269146.734 2201554.794 1191720.069 0 2447171.431 1953629.373 3672946.238 798418.2122 0 1746510.43 0 2783721.433 2861564.666 1879972.494 3338688.816 2633384.524 1445128.524 1689831.086 2356612.973 2670336.818 0 1684869.802 1824912.276 0 1575386.767 0 0 2259411.722 1559130.083 1729917.323 0 0 0 0 0 0 1018817.152 1034624.464 3093905.091 3466296.21 2069747.786 2569702.641 0 1721052.558 1409439.658 0 2945666.476 0 2409582.842 0 2399154.137 1375958.832 1885537.336 2766437.817 0 0 0 1072437.601 1927178.367 2166751.876 0 1564762.71 1667534.455 3605706.634 2816945.189 2850499.119 2950956.217 2216746.607 2639464.166 2265526.446 2154607.061 0 2453754.861 0 2743190.829 3660430.721 0 1841362.119 1512104.717 0 0 0 0 0 1245743.603 1305326.141 2532658.182 2768854.1 4221872.447 1348475.424 0 0 744527.894 0 0 0 1260406.454 2167362.936 1725490.636 0 6765570.479 0 1138591.209 1796243.163 1243979.04 0 2546903.211 1627968.898 2268523.392 1660304.973 3417707.619 2011997.233 0 0 2757566.26 1322554.548 0 2574255.037 1606638.624 2084230.47 2559943.124 2045522.106 1298897.646 0 0 0 1096433.296 - - - - - 888.4485 53.8 4 888.468_53.3 0 0 2434689.688 0 0 0 0 0 2755725.882 2576639.624 0 3253162.534 0 0 0 0 0 0 0 0 1693846.231 0 0 4470542.563 0 0 0 2402003.446 2385961.729 0 0 0 2174465.813 5476893.39 0 0 0 0 0 0 0 0 4495924.227 2628058.512 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2651736.215 0 0 0 5020142.382 0 0 0 2221611.293 3206287.375 3248256.566 0 0 0 0 4307897.468 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2179352.707 0 0 0 0 0 7077310.342 0 0 0 0 0 0 0 0 0 0 0 1728148.641 0 0 0 0 0 0 0 0 0 0 1969688.389 0 0 0 0 2753835.202 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2554414.48 1780341.305 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5416705.659 0 0 0 1835814.573 2364695.921 0 0 0 0 0 0 0 0 0 C06573;C07235;C08990 Amphotericin B;Rifabutin;Yiamoloside B M+H-2H2O;M+ACN+H;M+ACN+Na Multiple InChIKey=APKFDSVGJQXUKY-INPOYWNPSA-N;InChIKey=ATEBXHFBFRCZMA-VXTBVIBXSA-N;NA 888.468 53.3 4;4;4 888.4882_53.5 0 0 0 2634778.912 0 0 1648713.747 2389670.797 0 0 3093193.099 1899501.059 1608052.587 0 0 2462563.674 0 2261222.944 2088323.583 1792951.607 0 0 1616373.071 0 0 0 0 3903318.307 0 5253114.077 0 2658434.745 0 0 3218128.144 0 0 0 1794122.49 1560137.452 4453781.588 2597209.429 0 6149928.787 0 0 1798095.334 2529768.024 1976145.065 0 4960507.165 3344930.093 0 0 1766512.231 677066.3112 1853633.053 3995178.755 1784238.074 592770.9381 0 2043912.489 1961695.117 0 0 0 0 0 0 6828177.475 0 1200820.12 2490390.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4484557.523 0 2705709.327 0 0 0 3327404.936 2290131.556 0 2998841.795 1636519.212 1369091.605 0 0 0 2005856.907 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3200635.734 937414.1116 1389777.869 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1772007.846 1540952.034 0 3650268.107 0 2329370.853 0 0 0 0 2304020.272 0 2654351.782 1836795.562 0 0 2183903.558 0 0 0 0 0 7902990.302 0 0 0 0 0 0 0 0 0 0 0 2389958.936 0 0 0 0 0 0 0 0 0 0 0 4310328.629 2020086.144 0 C02400 Demethylmacrocin;2-O-Demethyllactenocin M+H Unique NA 888.4882 53.5 3 888.7623_65.7 3905715.424 1912483.233 4797343.662 717756.3976 1702383.599 3620491.95 2845118.529 5720269.485 3331227.357 5675338.993 5259280.794 5702212.199 3191305.865 7145155.823 7307281.183 11582182.76 1892063.354 5054372.536 6415786.69 3924003.288 2745009.016 5903165.385 2692406.869 4328429.247 3014517.185 1817609.919 1775130.944 2903327.67 4352208.576 11022234.33 4857785.486 9393322.266 3495879.495 5597150.757 3843317.756 2981187.535 8193241.786 7736098.63 1863953.843 1920918.531 5502640.569 6780321.812 4307503.869 3686879.685 1790520.755 1596012.987 625236.5682 1826721.373 558330.1512 864623.4873 1060922.631 2600866.367 1846137.404 1853952.868 6200622.692 5302396.265 2543596.433 4597225.27 5681245.932 8254691.303 5762065.758 7580378.029 7881811.188 5161421.815 5972478.232 4230060.32 5175206.451 2612152.254 6061107.457 2384199.247 2951331.662 6344861.327 1406344.932 1514508.08 6176975.368 3453604.251 8680389.401 3903432.666 5120609.281 3413922.998 6320703.713 8669135.359 2950616.271 5612789.438 6239577.94 3064634.098 6630706.018 2955708.17 2799695.727 3188595.365 2787505.65 3811214.355 2018893.858 1987825.728 998181.3027 2392034.426 2196944.281 1379245.08 1370208.754 1670011.452 1956019.13 1756720.041 3507342.874 2960190.779 3168708.082 6110965.868 4622450.727 12606842.64 9632049.229 2558129.811 5249313.536 2382331.939 3672034.435 3052522.125 2707240.159 8493178.286 12627609.77 3202525.378 3238862.186 4906175.77 1830493.829 1886771.389 2886012.07 3056933.194 9576179.666 6891932.289 3140396.643 6123244.259 3637338.848 2720542.583 3286063.043 5906618.526 6683027.753 2695858.902 3502876.047 2897755.565 3115294.197 5682653.061 3311945.337 7744564.06 2046471.61 2006029.443 1419579.191 2848230.158 1634250.686 1129039.423 1483499.536 1481161.86 1882766.331 1956719.354 4025163.531 3012539.795 2495676.542 2482017.006 3236343.767 3320149.156 7426957.364 6874437.86 3003525.473 3268873.88 4054885.905 4224102.529 3412504.637 3623180.87 7631116.394 9539272.959 6355888.311 1808478.383 2046395.913 7619833.423 3374274.462 3319769.508 2446631.029 5323241.444 3820829.017 4196812.865 3696575.359 5260545.143 8639480.64 3339798.472 3506963.005 3187838.315 14549369.79 5169314.508 8002159.962 2688970.651 2478084.907 1947624.339 1692234.268 2732527.559 1896281.981 - - - - - 888.7623 65.7 4 889.002_60.3 0 0 0 0 994011.067 1151702.615 0 0 0 0 0 0 0 0 2216738.171 0 0 0 0 0 0 956566.9483 763930.7578 0 1305844.046 1066020.477 0 0 0 0 0 0 534392.8458 1670067.359 0 0 0 2927680.744 0 0 0 468326.1197 0 0 1022114.177 883290.8541 0 0 0 0 0 0 1063677.412 1440359.559 0 0 0 0 0 0 0 0 0 728752.2776 0 0 0 0 3896203.439 0 1589483.15 557352.2235 888592.9941 702600.8676 0 0 799992.7958 0 3601902.932 0 0 0 0 0 0 0 0 975623.3253 518084.6503 756531.5004 631763.7458 0 1239135.29 864497.987 0 2462129.629 0 0 0 0 774705.5443 814645.2674 0 1368361.004 0 759400.0047 0 0 0 0 1345606.775 0 0 0 0 0 0 0 0 0 1012814.863 934599.4667 0 936587.0115 1621341.888 0 5807167.147 679973.8489 0 0 0 544738.6609 0 2268171.846 0 2117767.773 0 0 0 1160832.618 1292431.917 596463.7487 0 0 0 0 0 0 984370.6256 875748.6643 0 2865283.219 0 0 0 0 0 3644708.353 0 0 0 0 0 0 0 0 0 793752.7782 812466.8934 3204516.617 638353.6426 0 0 0 0 0 0 0 0 0 0 0 1148864.285 0 0 475700.3315 727384.9256 0 0 0 0 - - - - - 889.002 60.3 4 889.4087_54.7 1879226.688 0 1127540.571 1528767.609 1907392.905 2002170.447 1505638.089 1765196.095 2150731.002 2196399.345 2044143.378 1687665.16 1210083.192 1880605.492 1618807.457 2266877.134 1601700.348 1456484.54 1983304.525 1674084.143 1977644.228 2439628.345 1502144.129 0 2123440.631 2183759.402 8941670.518 0 1951498.693 2087195.532 1858159.795 2196501.899 1933982.329 1886393.356 1990960.105 1678698.502 1703873.429 1411507.812 1627556.692 2047107.539 1731029.402 2303739.674 2295004.87 2056456.225 1896899.865 2017930.114 1183706.188 1249692.374 1836765.037 1089995.483 0 0 1504874.532 1185210.387 2337401.429 1217695.748 1733457.398 1644745.288 1628311.677 2520870.389 2093677.199 2514834.081 0 2372152.364 3041211.37 1300148.997 1892248.084 2544830.413 917790.8453 2772410.741 1668217.144 3057872.954 1675555.938 1010235.143 1142846.609 2768202.431 1698641.113 1927187.841 1878309.524 1724847.437 2595135.894 2996712.418 2928103.167 1819398.6 6014790.992 2934108.155 2645744.033 2830270.642 2093627.81 2058824.776 2309020.18 1716837.373 2149877.145 2482865.498 0 762129.4389 0 0 0 374259.8097 346459.5589 1369026.791 1566786.537 2169312.042 1050117.137 2740049.752 2324518.169 3433965.169 2624834.501 1298790.936 2545227.184 2572397.732 3886218.8 2552313.281 1951599.069 2587639.243 2048757.093 3159786.821 2332565.617 2147437.833 1311247.454 1282131.518 2390412.72 2453737.922 2725372.476 2381858.752 2691183.885 2582990.41 2403633.897 2554673.877 2544685.06 2665787.876 2754137.525 2509235.053 3678373.757 1499779.023 2338731.71 1815377.639 3548135.797 2274210.847 1770901.028 1098880.208 0 0 0 1026273.273 307300.2604 0 747317.3274 963627.692 1865400.441 1049060.664 1023813.112 2132963.425 2969880.001 2774009.614 0 1013720.551 1338998.517 2507439.62 2704332.946 2586320.971 1629204.143 2044850.084 2856616.293 2319901.893 1841935.985 1177579.191 919266.6943 2905616.334 2585251.055 2457957.471 1612902.31 2678728.364 2225779.817 2727629.164 2260217.96 1833851.718 4444568.717 2401076.929 4577615.009 1465516.383 3121819.824 1952413.331 3038265.371 1467298.011 1522508.497 0 0 388213.3953 1745262.434 C07908;C11195 Mycophenolate mofetil;RS 61443;Mitoxantrone 2M+Na;2M+H Multiple InChIKey=RTGDFNSFWBGLEC-SYZQJQIISA-N;InChIKey=KKZJGLLVHKMTCM-UHFFFAOYSA-N 889.4087 54.7 4;4 890.4441_53.9 0 0 0 0 1436152.721 944780.2797 0 906100.2879 0 0 1474830.58 989857.3799 0 1607422.67 1293583.848 5966317.304 0 1663403.309 1694725.925 0 1756221.702 1511717.485 1156148.99 0 1398910.388 763310.0332 3133685.962 0 1310801.02 2953769.041 0 3344194.028 0 0 1641605.98 0 0 1310211.821 0 0 1143818.151 1982852.117 1409203.503 1418649.784 1275291.249 1075575.118 0 0 0 0 0 0 1090875.776 1192719.958 0 622395.1175 1498956.831 2689632.616 1760167.261 892997.9272 1789476.684 1579337.641 0 1709822.837 2905080.296 1369913.725 2647193.422 2916209.621 2528387.6 1355898.558 1120219.045 2219399.023 853152.0044 1465758.644 3965723.757 2098340.259 1416960.963 1202887.473 1505627.2 0 2218590.04 1931734.28 1614664.598 950821.7025 1495218.609 1372523.815 0 2045699.496 4815036.503 1448487.405 2452757.902 0 1207414.537 1117848.784 0 0 0 0 1723117.851 0 1229267.588 573285.6349 2081803.84 4352964.082 1826350.45 1523816.54 0 0 0 0 795117.5863 0 3805328.389 0 2958904.651 1556320.712 1153319.155 0 857185.1505 2293195.455 0 1107785.522 2707717.102 0 1566940.464 1818618.631 3243811.828 2129152.83 3773548.076 0 2596527.926 0 1621307.525 1381008.851 2118829.276 1048846.307 1768271.776 2149898.778 1797943.796 2369403.225 1846579.682 1539426.972 0 1871729.46 0 0 0 0 1306191.991 1278254.127 1164396.653 1678344.734 1230911.677 474786.3721 1973305.768 1517977.81 1743422.621 0 2286164.983 0 0 2298837.285 846631.1426 3925486.14 0 1392903.865 0 446904.1984 1158716.984 1206213.125 0 1349519.394 894729.255 677096.695 0 1992562.567 4724867.02 0 1465575.57 1480757.892 0 1628524.537 1398018.362 1667016.291 1950417.854 1238255.181 0 2448991.746 0 0 0 C08881;C08882 k-Strophanthoside;Strophanthidin 3-diglucosylcymarose;Thevetin A;Cannogenin 3-O-gentiobiosylthevetoside M+NH4;M+NH4 Multiple NA;NA 890.4441 53.9 4;4 890.5355_79.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 484608.8456 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295900.1477 3234948.496 366500.7824 316204.5117 0 5408279.597 70436.11229 0 0 176000.0596 5217186.738 0 0 0 0 0 0 0 0 0 0 2117564.24 289899.1199 139057.7228 0 0 0 0 0 0 0 0 317265.8354 0 0 0 8503212.147 0 0 0 112981.4115 0 0 0 0 0 0 0 0 0 49309.23851 0 0 0 0 0 4126933.546 0 0 93877.21468 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175115.3154 0 0 0 0 0 0 0 0 0 0 0 0 0 0 407096.6036 0 0 521456.6338 513563.1871 0 0 0 6666609.121 0 0 0 0 0 0 0 0 0 0 707873.0726 818752.3332 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 565318.0923 0 431815.6209 0 0 523611.1997 C12047 Nanchangmycin M+H Unique NA 890.5355 79.6 3 890.9993_60.1 0 0 0 0 287990.2358 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420372.1198 255850.7229 0 0 0 0 0 0 4902576.71 3845155.417 0 0 0 0 0 0 0 0 0 0 148160.6408 688581.8302 0 0 0 0 0 0 926039.1823 993273.3075 0 0 0 0 0 0 0 0 0 0 6723005.777 0 0 0 0 0 0 213996.3554 658720.3239 817445.4475 0 0 0 0 0 0 0 0 0 2660263.649 0 0 0 6570923.281 0 0 0 0 987201.2244 0 0 0 0 0 634770.1781 0 990894.5531 0 0 0 0 0 0 0 0 0 596344.0294 0 0 0 0 0 0 0 0 0 518969.025 0 0 0 0 0 0 0 0 0 0 0 5146797.187 0 0 0 0 0 0 0 0 311514.6804 0 0 0 0 0 0 1166701.832 1114246.368 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1201043.261 1063879.046 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1066840.033 1136178.111 0 0 0 0 - - - - - 890.9993 60.1 4 891.405_55.2 2849973.707 1810046.262 1571256.424 1346905.245 4101643.827 4043991.697 2023341.805 3421711.313 4204880.951 3561350.342 4003259.897 4728785.743 3485478.322 4628276.651 4565308.837 4750733.7 3029357.705 4480360.751 4883704.322 3545157.626 2831798.294 3482119.621 3536728.212 4310038.921 3341748.114 5019860.602 3961007.543 4159772.347 4122191.804 3401794.005 3818080.699 3394568.942 3512412.903 2539956.905 3109498.464 4835335.353 4010964.824 3990343.182 3461161.275 4244945.25 3005748.119 5006023.423 3758116.465 4166918.185 2052515.52 3664592.678 1256442.024 984167.6875 2066481.96 1212744.64 1057082.731 1456302.202 3891591.826 2734364.858 2590292.389 3116586.881 3341882.987 4257458.232 3626011.309 4322486.971 4318543.698 3883810.555 5195197.15 3205387.378 4582402.958 4770506.948 4498824.658 3323901.212 3236592.295 4870907.939 4075951.162 4364086.976 2797994.484 3468336.531 3342056.34 3827325.983 4797906.678 3424560.479 3688202.871 4426598.927 3437598.862 5166612.016 3847790.157 5517253.465 3043229.438 3854784.317 3848364.611 3997501.538 3700869.632 3157281.867 2790134.959 4355215.05 3836817.632 3428972.93 1191059.972 1510888.304 1170878.288 1254955.068 1705449.576 1416348.914 2405776.25 3064906.616 3553481.98 3346020.397 3344116.51 3848374.474 3503532.513 2795382.405 4335598.44 3397416.657 5031277.417 4278920.268 4330102.43 4443557.59 3321076.892 3629619.144 3900011.866 4309074.526 3505249.958 4239023.463 2523460.234 2367210.644 5468196.433 5169002.403 4388671.75 3760603.305 4143474.54 4362882.107 5471894.207 3311147.282 4879650.355 3376748.898 5221772.743 4141532.432 3315800.262 3839495.155 4031584.564 3418959.763 4390148.684 3780623.177 2660794.312 3634633.201 981139.8856 919780.4555 1079455.924 1515133.64 1943039.538 1314239.261 2673814.833 2609569.829 3284458.905 3611076.742 3588154.883 3785654.563 2781623.555 3915368.344 4872939.313 2437729.318 3916513.271 4626877.661 4286467.483 4246458.129 4458135.187 2820053.009 3918277.148 3702769.102 3936165.928 3550519.486 1908876.044 4503762.402 4787812.293 4320366.839 3984056.714 2844916.479 4533569.918 4948544.88 4562556.767 4079227.878 5352875.145 2668990.043 3824111.942 4336641.552 4638408.731 4929594.291 3042298.874 3724907.088 3010993.919 1635452.781 1528561.314 1122326.561 2731176.807 C07005;C07235;C08174;C08183;C12656;C14625 Flunisolide;Flunisolide anhydrous;Rifabutin;Dexamethasone acetate anhydrous;Triamcinolone acetonide;Paramethasone acetate;9alpha-Fluoro-6alpha-methylprednisolone 21-acetate 2M+Na;M+2Na-H;2M+Na;2M+Na;2M+Na;2M+Na Multiple InChIKey=XSFJVAJPIHIPKU-XWCQMRHXSA-N;InChIKey=ATEBXHFBFRCZMA-VXTBVIBXSA-N;NA;NA;NA;NA 891.405 55.2 4;4;4;4;4;4 891.7815_65.6 1504905.385 0 0 2272849.9 0 4569468.867 2073398.107 1333983.025 3118354.417 3302611.187 2683384.727 4041661.08 3467984.476 2893501.085 4245283.718 3552848.247 2939386.762 3015393.557 4043267.583 2515083.948 2103735.401 4466939.543 1203785.846 2602368.079 1870305.849 1583439.675 1994713.988 2226372.933 3264225.335 3507784.04 3011039.302 3741582.18 2631165.49 3153345.077 3113207.244 3118251.359 2012383.347 2582517.922 2481785.174 3042608.938 3592180.925 3858274.182 3423309.658 1443883.827 4423075.863 5006640.293 1515395.649 1180625.336 4438403.991 0 0 6079569.77 988638.6516 452022.9829 2453094.699 2473600.199 3821822.804 2472088.687 4375887.397 4242871.753 4358325.822 2996774.773 2664229.477 4114824.003 5828345.447 2992047.925 2843361.595 2847067.272 3928855.969 2025764.281 1498292.845 3455130.917 3151305.465 975132.5158 2474315.468 2259887.754 3728099.339 3435589.981 2758636.346 1805523.321 3351701.087 3112962.105 1370585.485 4047659.206 4292959.693 3096757.591 3045506.402 3285444.247 1961354.468 2340063.848 3688141.75 2170019.543 1438144.28 4026910.973 2239430.427 3174210.377 88406.03909 743857.3211 4861399.34 1329212.45 1945769.956 1416061.58 1732544.176 2371095.995 2510159.382 1956866.786 3855471.634 3306836.565 4366776.89 2128971.724 4911617.514 2266333.173 4267068.991 3064919.61 3773033.854 2814514.911 3485321.782 2799830.79 2549703.813 3464549.574 3033432.357 2753298.117 1380934.679 3160326.077 2165283.17 4134991.569 1662462.405 4040813.387 3021885.774 6029094.66 5201744.203 2022693.304 4125391.313 2440657.444 3052295.636 4041374.358 2121324.137 2690464.749 2873627.981 2362178.661 3217049.57 1452133.84 798182.7831 1150225.773 772479.5538 1701606.068 2537520.218 6290237.441 1916918.392 885292.3351 1652252.755 1481127.811 2052261.139 4216396.864 3122399.435 3758460.456 3780480.818 2462244.714 3075974.855 3434231.959 4685451.085 2081503.569 3398221.49 4035501.505 5301647.329 5291756.063 2881021.83 1717212.759 878400.0882 2185226.744 3131318.863 2098522.068 1719872.306 3318688.528 2835999.617 5087868.924 2981770.743 3268425.27 1616783.175 2218581.442 3356090.874 1375515.93 3752776.713 2527283.606 3079038.915 2219844.076 1473505.847 6538808.37 1362529.132 0 776135.9294 - - - - - 891.7815 65.6 4 892.3666_55.2 1690691.547 0 729386.6405 851671.1591 0 2888549.353 1240465.015 1304669.449 1602179.17 3002876.732 1791532.948 3081367.899 2050288.45 1915172.185 982750.965 2926244.668 1295834.831 1178522.97 1387534.717 2718448.873 2398090.905 3162139.736 1443372.909 1429243.502 2512194.76 1963000.334 1186940.454 1819469.909 2213774.323 1174467.954 1887722.158 2013942.869 2247037.094 752198.3264 1810243.084 1973141.754 1245157.091 1790874.284 564185.4185 2064289.892 1932190.515 1688523.608 3101737.711 2261581.975 1314142.235 2202548.795 1337689.031 2335726.74 924476.9931 1010617.32 2430891.905 1037885.63 1439363.493 1049128.387 4223177.364 1500126.352 1469221.507 1414846.884 1721209.207 1486427.286 0 1441061.883 2034195.274 1473278.785 1647041.335 2747239.56 1142003.128 1363725.143 1630143.348 1099869.828 1410094.698 1698595.103 1225863.734 1041215.377 1525945.857 1881027.352 4412428.646 2476163.685 1267706.335 1384902.397 1345497.335 2035662.848 1495000.793 1442850.321 1735353.259 1752290.907 1617080.649 1463496.228 1539914.618 2072636.627 1268741.099 1767170.421 1699572.442 1287859.774 918132.7099 0 0 0 909390.7744 1295338.057 521116.8964 685618.2099 2139567.162 3557639.646 1564674.603 3672114.448 1488212.945 2631054.375 2125479.314 1751336.043 1767576.487 1024692.814 1894437.274 1392451.415 1483890.354 1753371.097 908383.9839 2420981.491 3294083.4 1144737.635 729248.7603 216976.0161 2180651.582 1228433.598 1535473.42 1943144.907 1678988.548 1347634.336 2142682.678 1195897.364 1465004.008 942678.7227 1730011.854 1733272.308 2359296.83 1481989.688 1257347.126 1417760.563 2121389.586 2145022.786 1051497.987 1415188.332 357938.9044 0 0 1906417.357 0 819959.0382 418486.1997 365899.9246 1737131.054 998347.0573 902037.8652 394911.4994 1347309.878 1344686.444 2299542.109 6287589.891 1277085.074 1375684.979 2496946.409 2462718.212 2051245.819 1484508.525 1196461.107 1701150.209 1924837.421 676117.879 611827.5409 2727491.7 2396449.861 1213205.419 2300087.203 1934719.395 2762239.429 3054589.016 1257195.877 789856.6377 2810661.992 1635662.753 1954085.012 1244896.664 1794840.653 1498774.676 2664882.013 1249669.798 884280.4758 522891.9127 1235511.43 0 1797954.437 - - - - - 892.3666 55.2 4 892.5323_83.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185756.16 0 0 242698.5153 0 184575.7462 128154.3984 0 162724.6427 0 0 0 347051.7717 0 0 0 231948.465 0 0 0 0 0 0 0 287777.6427 0 217979.9072 0 0 626432.1529 0 0 0 0 0 0 0 0 0 353470.0997 241972.4773 432297.7228 546408.0954 766358.073 235696.4752 286674.8118 783176.9086 261455.9218 368129.9503 0 0 413204.3001 231305.7587 0 0 0 524439.027 0 1479760.198 198250.059 0 0 432783.8996 321270.0712 289657.7765 0 0 0 0 0 2569174.328 0 1245598.013 428682.7284 0 0 379645.8577 81497.76585 0 0 0 0 0 0 0 0 156084.8787 954822.3616 0 400644.5243 0 0 457938.5513 0 0 0 0 304648.1708 0 0 288905.9278 377983.8525 1736960.578 0 3106296.653 0 92536.00677 82377.87608 358434.6233 0 0 0 214089.3777 0 0 0 0 0 0 505957.5439 0 0 492670.9394 340672.1924 0 0 0 0 0 0 0 0 0 0 131524.8011 126879.091 0 0 287243.9226 218450.4924 0 0 0 0 0 0 591848.8975 0 0 0 0 0 221073.528 252125.5722 286664.8268 0 0 0 292258.3862 0 0 0 0 0 0 0 0 0 0 0 0 0 148483.3069 0 0 0 0 - - - - - 892.5323 83.7 4 892.6551_26.2 0 0 0 0 0 0 1835685.188 2687276.037 3892536.622 2446049.045 3229242.075 3714134.677 6386216.933 4401043.73 3305205.771 5012370.851 3643337.905 3503088.682 6578749.121 5185468.464 3669245.832 5517817.115 0 5758134.317 0 0 3219955.424 6556159.146 1391362.323 0 5039858.248 3097484.456 0 3051375.593 4121979.203 0 4889568.407 2244868.368 2772026.69 4887824.614 3454337.57 2166093.498 2049756.614 3801542.808 0 4379423.394 0 0 0 0 0 0 1103097.72 0 6112668.362 2995646.972 0 3362248.66 4179084.992 4241772.587 3505664.918 2956026.668 4159721.298 2332874.892 3940987.931 7401730.129 3278383.701 2899409.519 5206628.549 1604009.392 10430264.63 4455292.109 0 0 2436706.757 4337352.358 4423531.712 3123903.455 4285602.863 3264882.658 4901449.527 2929031.844 6454285.394 3628872.582 4280111.016 3263039.534 4218007.668 2617132.763 3349270.535 2626943.928 2490638.303 3306274.264 0 1550747.228 0 719532.6743 0 0 0 0 0 0 3217123.874 3814104.317 3309288.518 1952944.686 4235619.287 8040020.526 9008961.771 5219607.095 3657281.619 2448616.092 3370391.592 3689040.441 3731208.766 4747414.309 2352949.433 5541045.287 4237930.945 3883065.219 0 0 3735113.712 4573646.712 4830726.87 3037049.164 2708019.641 2387166.738 4435629.37 3545807.117 2418855.165 3156336.91 7171392.387 6386900.774 2667109.051 3195621.696 2296055.682 2846377.229 4412522.171 4751348.419 0 0 0 0 0 0 0 0 0 0 4265524.915 1882329.273 1822568.321 2595416.646 3147377.45 1924227.229 0 0 4186423.545 2219185.511 2816860.808 3075095.048 0 3159313.92 3941735.27 5272459.697 5780132.899 0 0 4170009.361 2915449.376 5961196.629 3398214.427 4070232.921 3205829.685 5507808.886 3070081.014 8071912.121 3705711.269 3525817.765 3929448.561 5578180.212 3741538.592 3055898.202 1739774.735 0 0 0 0 0 0 - - - - - 892.6551 26.2 4 892.7793_65.6 2238464.037 1617756.556 2469286.991 0 3301088.547 607512.5595 2310957.833 987623.4886 3485733.206 4216214.894 4600617.961 3859579.081 3742129.578 3651104.756 4177337.725 4865023.423 2600999.265 2984125.153 4161975.762 2892220.352 1533639.358 5157685.175 919463.6256 2381686.269 1216907.687 2615137.218 3237384.876 2453890.055 1651693.9 3965066.269 2004848.18 3719528.47 1398386.98 4073008.584 2930381.596 1091421.515 1650574.236 2532182.047 3080397.438 2095173.283 4266985.288 3884701.848 5128137.207 2871168.52 493792.6614 1743772.991 0 7998980.244 1896604.34 1523996.271 0 5237772.221 1606415.899 1195027.478 2968723.346 3732766.331 1821918.712 3170400.109 5465665.129 3140951.03 5440228.126 3483328.95 4728070.42 5188410.949 1954310.076 3991766.26 3393437.749 2185571.578 3205112.428 846277.1793 3101941.791 4538293.83 744853.7943 217608.8563 2238952.683 1083338.588 5236288.13 2855574.433 3213336.29 2372970.361 3599992.656 4281299.343 4230211.307 5524655.583 4798803.509 3153618.212 2120394.927 4326808.664 787919.2686 1592257.267 2118631.762 965011.1727 1366674.336 389367.5033 5327313.534 0 3011294.123 9021281.642 1836662.725 2906155.568 952542.2638 889025.1995 2099776.216 2696092.569 1420209.396 2400529.906 4777076.09 4564084.616 2637244.645 1914352.127 4911009.807 2254393.924 3176859.43 3093660.67 2719536.567 3560852.791 2327386.487 4859816.885 1455661.335 4178326.442 2723820.186 1492924.112 1255955.389 2704348.438 2533185.185 2493390.817 3512802.554 2357517.568 2825056.856 3477177.315 2977705.485 4144903.526 2842475.432 3542621.127 2669212.699 2992881.965 2322824.168 3541544.967 3903174.184 2505285.405 2800325.613 2058589.203 1202866.402 2085053.865 4064566.052 1636575.79 0 3949704.255 1543475.46 1661863.685 3039510.679 2718351.735 1023604.397 2848081.35 5337964.123 2761872.605 4704820.516 3241832.754 3012263.924 2668339.94 1733259.129 3868684.94 2817407.122 2699561.619 4528976.261 4295256.879 4518081.388 2915590.749 749454.7802 2800224.372 4830490.112 2786574.048 2516033.915 4380326.522 2373195.279 4433027.11 3888064.108 3608469.301 3951508.524 2549889.784 1829374.453 1265008.173 4360373.665 2577710.464 3425784.046 1515890.684 3307330.58 477058.6117 1211136.807 294593.8972 709733.9142 - - - - - 892.7793 65.6 4 892.8674_65.2 758305.9546 0 0 0 2815765.368 2526512.698 0 0 0 0 0 0 0 0 0 7536110.891 0 0 0 0 0 0 1195165.432 0 0 3673039.645 0 0 0 0 0 0 0 0 1744049.75 0 0 2577511.9 1808566.137 0 2043923.112 0 2185758.093 0 0 0 0 0 0 0 0 5612116.599 1123685.442 3682914.81 0 0 0 0 0 0 0 0 3104575.301 2459926.805 0 0 0 0 0 0 0 653239.2701 1594619.557 1968223.25 0 0 0 0 0 309808.3343 0 0 0 0 0 0 0 0 1916856.798 1907348.17 0 0 2092070.113 1644144.562 2157302.751 3734778.065 0 0 0 3092396.246 1470664.349 0 0 2548796.981 0 0 0 2035875.803 0 0 0 0 0 0 0 0 0 0 0 0 419145.902 3042730.672 0 433652.1641 0 469797.1649 0 0 0 0 0 0 0 0 7605950.045 0 0 0 3406983.954 330156.6187 2252866.757 2130541.056 0 875450.9457 4715082.169 0 0 0 0 2325003.261 0 0 0 0 0 0 0 0 0 0 1056376.033 2095014.971 0 0 0 0 0 919093.1883 0 1713370.939 0 0 0 1559842.997 0 0 0 0 0 2272843.909 0 0 6239099.712 1257517.77 0 926684.5437 2050495.788 0 0 2259764.775 694299.9501 - - - - - 892.8674 65.2 4 893.4025_55.3 4424358.082 1250407.438 2469292.893 2941402.656 5021352.533 4967479.782 3569167.257 5375293.834 6461071.009 6686943.732 4725607.223 3637814.517 1917664.859 3783456.352 4705308.263 6034974.576 2826728.436 6384596.132 5630418.157 6168580.537 4135610.341 5141303.414 3850527.744 6629482.027 1104032.365 3814818.545 3470738.216 5841482.82 4921380.476 6773933.136 4280879.615 5156183.82 2087667.124 4279708.81 6903830.267 3774700.479 3569433.571 4851132.883 3131625.245 5662510.442 5580248.294 6388528.638 5314470.347 4600748.049 1860839.583 5926828.903 1645995.841 1718190.815 2273889.58 1110141.882 2753542.322 1374642.315 3472016.359 3975222.444 6402199.581 3038537.938 3045467.794 6322069.647 4914959.241 6171109.352 7026247.217 6030338.436 6981402.236 4002804.822 5191349.501 6537367.535 2381904.045 6841766.948 5354320.372 5135982.834 5349808.464 2558858.702 2467377.815 1951761.988 3417327.941 5599641.538 5469525.364 3842030.363 4443459.584 5782962.23 1844349.051 5530680.272 6429018.554 5287451.401 6242977.545 7158550.156 3775712.574 3220271.612 6771395.295 3417793.303 2697695.658 5092090.529 4684655.036 6086288.218 1272641.072 1290688.37 1470471.451 958578.942 2129179.581 1940902.308 1676799.953 3882663.56 3926222.186 4548383.273 3877963.928 4688621.441 5390533.429 7362447.815 6785322.345 3993459.024 6908991.03 4162249.096 4584940.382 6277619.244 5389415.911 6666402.168 4822627.487 5147685.999 3950237.167 7180360.409 1660785.761 2295294.735 3972183.603 6668244.623 3506341.724 4987626.699 5501106.904 3135490.179 6338019.48 4793568.853 6825549.859 4399720.202 5832192.259 5545762.868 4077941.721 4093129.441 3759466.919 3669137.116 5038622.625 4053713.894 4632005.758 3357083.946 1899961.841 1029016.348 1270876.805 2089414.648 1763072.409 1810033.787 1570842.72 1666122.16 6493585.265 5293712.87 2009122.73 3171781.036 2233587.931 3580851.338 7184359.516 4193156.802 5569291.761 6046931.577 4631009.971 3983863.264 5364365.48 5171519.73 5191524.418 5222497.345 5606557.64 4103304.444 2855891.508 6521777.121 4048589.85 6400310.728 5031220.517 3601375.953 4604087.47 8687614.065 5485147.775 4643196.789 7049813.864 5889339.355 2934878.869 4778913.802 6518706.637 3808230.977 3755082.258 5013905.845 3836524.719 1757784.786 1096188.764 994630.2499 6299222.721 C10585;C10894;C11133 Cryogenine;Lythran-12-one 45-dimethoxy-2-hydroxy- (10-alpha)-;Vertine;Yangambin;Lirioresinol-B dimethyl ether;Estrone glucuronide;Estrone 3-glucuronide;Estrone beta-D-glucuronide 2M+Na;2M+H;2M+H Multiple NA;NA;InChIKey=FJAZVHYPASAQKM-JBAURARKSA-N 893.4025 55.3 4;4;4 893.6583_25.8 0 0 0 0 0 0 0 0 0 1426298.859 0 0 2782706.07 1224035.898 0 1930957.585 0 3882376.638 1440814.13 1528418.04 0 0 0 2217233.117 0 0 4579555.39 3220514.205 7480763.649 0 2753800.801 0 0 0 1769730.602 3617660.012 1312488.982 0 0 0 0 0 773939.0626 0 0 0 0 0 0 0 0 0 0 0 2809130.072 0 0 1922982.742 2219514.351 0 9360799.504 0 2018139.947 0 1625303.38 2213739.105 8414935.605 1182166.775 2437911.431 1344662.003 2904909.194 0 0 0 0 2047171.208 2951391.096 0 0 0 0 0 2772812.499 2090762.067 0 2211019.867 0 2675184.725 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1540083.952 3076461.592 3698477.904 0 3036737.546 7267547.56 5538838.82 1522753.167 1971171.692 0 2761342.6 1359362.149 3275458.654 2476413.034 0 0 0 0 0 0 1212765.031 1143594.776 3081159.178 0 2681544.549 0 2221681.256 2839394.733 0 2167988.371 3804726.005 6306440.89 7929085.168 0 0 0 1814329.286 3356544.271 0 0 0 0 0 0 0 0 0 0 1933830.126 0 0 3523702.286 1052887.291 0 0 0 1786883.904 0 0 0 0 0 3686309.633 3407968.606 2711119.459 0 0 1420896.472 0 3948133.361 1918447.595 0 0 3547162.28 0 6235655.434 2233046.447 2531607.175 655919.8126 4138868.321 1694829.414 0 0 0 0 0 0 0 0 C15954 Thermocryptoxanthin-13 M+H-H2O Unique NA 893.6583 25.8 4 893.7787_65.2 0 0 0 0 0 0 1266549.343 0 0 2492781.178 3016160.064 1119925.387 0 0 2676314.93 0 0 0 4751373.148 0 1389516.66 0 0 0 967574.1742 0 0 0 2158348.761 1552721.625 0 3233272.117 0 1773926.743 1245253.27 6819287.77 0 0 2800270.165 0 0 1341619.003 2159712.913 0 0 0 4090985.519 0 0 0 0 0 3997608.929 347820.7516 459157.1805 1280792.497 1100466.894 0 1784882.878 2416538.92 0 812465.5116 1076219.305 2460009.209 2196077.279 0 5735239.361 1307967.721 1520378.735 3592654.101 1169836.314 2065148.599 1248737.329 0 1055060.339 2315154.163 3573663.384 1775470.41 2117759.725 4861649.957 1178204.12 2303056.001 3097193.568 420575.6878 2139788.906 4327029.818 282212.2983 1752024.067 5057309.869 2265644.383 1663451.862 0 543966.021 3977483.376 0 0 0 0 0 0 1061382.197 1821970.528 2900487.329 1528909.296 5461845.961 1453747.697 0 1670913.336 5221220.555 0 1124788.899 2252919.15 2600148.807 0 3092397.965 0 2186891.255 922820.2663 1181951.552 1767154.236 3024963.925 1242065.836 1079827.298 2874678.414 3604312.449 1796416.009 790739.9251 1648627.613 1873731.813 0 3137863.978 1096616.37 0 0 1744575.499 1661471.623 2322314.706 1386368.862 1120318.059 0 0 0 0 0 0 0 0 0 364722.1753 1407013.56 580922.4991 996013.5353 3554378.584 3027774.838 2051021.471 2709610.327 2481723.748 0 0 5172066.499 4312586.138 2396629.088 1455668.863 0 0 0 0 0 0 456710.5818 0 0 2564889.878 1492150.855 1038452.741 2880981.333 2503771.309 0 0 0 0 0 0 414635.4029 2356021.759 2283006.829 871690.8744 0 0 0 0 - - - - - 893.7787 65.2 4 894.3637_55.6 4047190.964 2499319.277 4645908.811 4544275.388 10573672.16 3027540.481 6166421.546 8268275.279 8914892.676 11543895.73 9538351.669 6010676.177 6803945.192 9168880.7 4221391.732 6671965.346 4267079.092 5797553.637 11334589.58 7936829.32 6429181.495 9321828.214 3879530.797 1703791.974 5743028.537 4660841.233 5516632.861 6493516.77 8429516.039 9504253.803 4304965.225 8861345.23 5444675.536 7890079.934 4662670.421 5096811.248 8612876.081 4556554.633 5972517.508 5300814.524 9480673.837 6813914.54 10694520.9 6978133.492 5851337.088 3230849.657 4206009.623 3171363.802 1307109.337 3623842.822 2605940.4 3923808.697 5084852.157 3558990.569 6530111.308 5748322.001 3655327.549 8631852.428 8287098.235 5355318.137 9139342.385 8516399.613 10798284.56 7917374.629 5417425.14 6766428.864 5526145.538 2295817.248 11005554.3 5259590.757 9357699.257 8830051.149 2341261.714 4334872.673 5538976.566 4627419.446 5567880.639 7602475.218 6841093.934 3950912.271 11037112.38 8543157.983 5042056.865 9865527.715 4491228.3 8456287.497 8750914.807 5425832.934 9689639.923 9087037.028 8750295.152 2474778.737 5942417.37 4992424.514 3687927.581 3366148.66 2887125.219 2799043.529 4141873.465 5256394.036 2313525.62 2315016.107 3532787.492 8459583.184 5438719.826 3321223.283 6457423.89 7224603.111 6970657.091 5082641.93 8321274.423 7695960.232 13658350.86 8703876.144 7583351.753 4736286.327 4578271.873 11969952.93 8396880.826 8620076.18 2223163.355 3097211.639 4907009.324 5816830.963 6117276.839 9938053.774 8564726.367 10825954.92 10666460.86 8476394.607 5500484.572 7472238.048 3566716.612 5499619.819 6752829.933 6089724.409 5757861.912 6915561.462 3775182.149 8741548.792 4864637.073 4033415.011 3991644.758 2577146.458 3207929.397 2977614.774 3392219.408 4227570.071 2309872.638 2354501.289 3735196.75 2993249.892 2858880.31 4096111.005 10908494.3 8807441.225 9039835.294 10131028.52 9235488.999 10467342.66 6034558.779 13137861.75 5347067.384 3565788.968 6523330.681 6127626.588 9533213.697 2431460.529 2252427.023 7096071.573 7104615.852 7560598.624 6240943.651 6209465.416 3957940.006 4708614.05 6715116.061 7773323.797 10846294.37 7561641.159 7627716.87 10550259.29 5029698.88 11011733.28 8470892.911 2994818.24 4081898.782 4181010.167 4459760.507 4004472.637 4545974.201 - - - - - 894.3637 55.6 4 894.4567_51.6 373989.7909 1635596.931 1623101.197 1716120.035 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1437224.869 1457793.297 1178755.34 0 2252584.151 1757904.124 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 991164.1468 1426727.143 0 830161.9026 1165195.135 1284684.419 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 893274.7453 1113970.883 997040.2459 1188020.254 1032351.849 956541.768 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1085642.904 1135513.507 1190120.054 0 - - - - - 894.4567 51.6 4 894.6342_26.4 0 0 0 0 0 0 2610354.131 4945541.162 6411233.56 5130370.125 5343321.801 8447637.279 11304883.1 7643841.742 6980420.788 6553014.449 3550377.164 6005548.535 10189065.71 7275449.184 5639927.738 4977622.025 0 8665425.408 0 0 5172335.98 12132992.31 2949116.563 0 12722522.12 4491970.59 0 3914299.569 6164451.224 0 5372274.135 4852777.742 3804655.032 6007297.652 6335686.238 4853734.684 4742928.268 5770779.544 0 0 5171931.723 0 0 0 0 0 0 0 7877917.493 3912725.123 0 4498237.146 8977329.209 3572600.961 5675497.792 3628586.742 7469429.384 3493417.675 4778919.876 8937037.491 6491297.903 3343727.214 8189743.235 2613210.244 14902115.49 7133511.261 0 0 4420355.104 6463498.307 7298353.527 5793372.687 5240498.431 4792233.339 6900087.027 5033547.606 9350014.594 6429785.057 6484667.832 7022678.827 6577400.234 4356526.593 4421637.858 5690341.702 5853838.861 5692663.818 0 0 0 0 0 0 4662907.62 0 0 0 4574963.898 6068752.294 4541071.187 3256101.854 7873559.087 14331334.57 15663034.11 6896396.829 5988163.645 3315943.399 5808509.722 8679201.648 7256959.545 5754269.92 4428383.345 8449459.774 6390961.093 6937921.569 0 0 5596871.874 5891464.493 4620012.43 4729862.173 4249002.328 3925124.627 6649803.307 6308440.915 4084402.797 5773164.938 10445971.36 9744665.894 5335704.972 4230705.149 4694005.846 5946785.64 6560473.87 5674167.58 0 0 0 0 0 0 0 0 0 0 6791248.14 4267396.143 2607991.819 3811333.039 5978806.506 2801669.562 0 0 9429999.245 3485473.534 6143953.577 5876333.29 0 4108606.85 6908169.37 7580460.695 9574063.085 0 0 7508749.298 5048073.339 9348934.15 4483065.704 5511120.712 4344037.663 7882132.17 5052512.342 16682415.08 5397544.455 7921475.054 6432240.501 9811210.927 6018781.121 5454137.678 3008998.523 0 0 0 4157813.912 3652807.21 0 - - - - - 894.6342 26.4 4 894.8766_65 1905865.047 0 0 0 1877653.814 1802919.636 0 0 1921017.348 3172468.45 2846123.024 0 0 0 0 0 1318976.434 0 2914057.574 3128556.849 4204348.049 0 0 2287374.84 0 3369337.06 0 1144144.497 0 0 0 1403146.145 0 0 2180575.914 2644665.644 3832351.231 0 0 1670465.063 0 0 2489919.505 2231755.336 4242851.986 1942083.34 0 0 0 0 0 1463561.532 2437020.041 0 2812182.91 1947689.217 1028772.01 0 0 2105779.727 0 0 0 2047962.906 1135750.011 2862523.464 2442163.834 805219.737 1654866.603 5017405.233 0 3903251.607 1715841.761 2222587.155 458833.9017 3716392.671 3209685.784 1710840.066 2100686.521 0 0 0 0 0 0 1362601.813 0 3022370.049 2264262.707 1796304.53 0 1353592.059 0 0 3606881.054 0 0 0 0 1305682.054 1470918.22 0 1630566.889 2936620.81 1308971.291 0 523595.4752 0 0 5451438.371 0 1892365.365 3819972.812 2338617.008 0 0 0 3206237.352 2048812.571 588475.2738 952122.1187 2101925.416 1840012.597 0 2543391.391 0 0 4614789.488 878713.9946 1796806.843 2312521.36 0 0 2187209.144 1800009.887 1112347.409 2079961.321 0 2054848.744 0 0 900634.9143 0 0 0 0 0 0 1304310 793604.5352 0 0 4954822.785 1171740.975 1000055 1831952.455 1842347.66 0 0 2506043.072 4627013.709 1899628.389 3961278.637 1346895.448 0 1144569.203 0 1610677.622 3042391.85 0 0 0 0 1619617.486 1680174.954 1766505.134 2463526.844 0 0 2232883.419 2943129.012 0 0 3017398.491 1534161.134 2293633.582 1940497.361 0 1107201.469 0 1152037.512 - - - - - 894.8766 65 4 895.3996_55.2 3933059.579 3866287.792 2572114.682 4065940.204 3955544.307 5948236.581 4284519.154 5562837.034 5585330.444 4605010.744 4827796.943 5233016.57 5272041.704 6644343.219 5297818.608 4986100.597 4973913.99 4171737.819 5120292.536 5726921.791 4888741.44 5395886.903 4806534.279 5065119.071 4333888.944 5738573.246 3972590.347 5364975.524 5613116.339 4679736.192 5126751.521 6897379.236 4879686.567 3630476.315 4957025.614 5199068.263 5524051.868 5416232.064 5725497.265 5966987.399 6467523.854 5173292.054 6533678.531 6094848.497 3963414.275 4845772.64 3171632.767 1645397.024 2557507.908 2950654.698 3277305.236 1994500.735 4084821.464 2878145.349 5621403.987 4590834.13 4534468.387 4888149.122 5494107.264 4419587.379 6255625.669 5415630.117 5246127.604 7147270.812 5955828.441 4799912.142 4664193.244 5189868.123 4778589.598 5433128.553 5792161.872 6848967.559 4029134.108 3229853.448 5003731.519 5935629.739 6541461.209 4570651.303 5841455.737 4854494.77 6647043.389 5015842.382 6391933.538 6374996.213 6170023.837 4834910.633 6185682.464 5709682.436 5816240.404 5586206.904 5361637.109 4692578.919 5151410.958 4389600.658 2116222.309 2763034.648 2029722.441 2681409.349 3512853.358 2304500.455 3081214.889 2647330.406 5163058.793 5435631.11 5582867.732 4258613.112 4771840.395 7003131.269 6099430.987 5297326.19 5030538.733 4842133.042 5409164.859 5115437.996 6172062.577 6644133.224 6337634.774 6206649.36 6074624.705 6203157.96 2850787.074 3212245.787 5628215.029 5826092.002 4597820.45 4318324.232 6166568.285 5743982.26 5707919.076 6407037.719 4569904.302 5962023.949 6008544.644 5372153.075 5748380.049 5409158.969 4711474.843 5127423.936 6132719.375 5066355.523 3978514.162 4350211.806 2960897.059 1584463.189 3262972.523 2985305.503 2336794.131 2438528.998 3879095.252 3523806.258 4905425.299 5439455.852 4460462.922 5514522.323 5920377.322 4900876.172 5492348.982 4592643.521 5718635.215 4782556.219 6767527.185 4816376.601 4475969.248 5085877.021 4954953.855 4952166.276 4786862.86 3490662.955 3871105.648 5008968.733 5669625.216 5126442.001 5406102.641 4932151.125 5678360.413 8469587.463 5854606.251 5658245.85 9276924.825 4988160.634 5366109.283 5364464.948 5070976.91 5784555.742 4162973.868 5207483.294 4023668.486 3565276.025 3201810.022 2849117.843 4534985.311 C08881;C08882;C16749 k-Strophanthoside;Strophanthidin 3-diglucosylcymarose;Thevetin A;Cannogenin 3-O-gentiobiosylthevetoside;Acetylgitaloxin;alpha-Acetylgitaloxin M+Na;M+Na;M+2Na-H Multiple NA;NA;NA 895.3996 55.2 4;4;4 895.6376_27.3 0 0 0 0 0 0 4871357.043 2880112.543 0 0 2116576.404 3869734.161 5479907.246 3476565.848 3211029.392 2935633.495 3158401.734 5165793.901 5034514.32 2075569.245 3284480.366 0 0 11544354.27 0 0 2856827.769 7346638.762 0 0 6037276.339 0 3804684.644 3149920.023 3294444.906 0 3801745.209 2738633.377 657688.6862 3154683.024 3019239.49 1324807.728 2669320.723 0 0 0 1819205.041 0 0 0 0 15387168.08 0 0 3646624.766 3866316.923 0 2308743.942 3846345.337 3683447.751 2888209.388 2001240.178 5221915.641 634672.8722 2778739.457 4288593.858 3590430.114 4992760.497 2978060.418 0 4383956.681 7089959.187 0 0 5057161.954 2760537.02 4820662.295 0 2218539.216 1478499.843 4061764.391 0 3330043.499 4153566.884 2554802.453 3201664.413 2223710.936 2701671.911 3125549.809 1921477.787 3433362.698 3185527.3 0 0 3144218.626 4527698.551 2678830.398 4505578.541 3916078.697 4186869.662 0 0 2910613.813 9478111.81 3748265.682 912028.3622 5477605.233 4510968.01 6715494.215 0 1488153.25 0 3804596.911 2923968.455 4734036 4743564.059 2914774.32 3857382.559 2850970.606 4349333.658 0 0 1576224.186 2888505.159 1727224.111 2610052.116 2207538.654 5565915.118 4881380.224 3198829.231 2505537.831 3337905.896 4285333.759 6030616.131 0 0 1873157.8 4032534.418 4503861.167 4134575.1 0 0 3638602.124 0 0 0 5018413.03 5874087.721 864913.8438 626932.8253 2542922.146 3415990.665 5222988.241 3016015.544 2335325.722 1153299.264 0 0 4178611.195 0 2465682.836 2138494.925 0 4931656.845 4120361.924 2758394.962 4290239.985 899266.8974 0 3132289.778 2538083.918 5406360.604 3359620.195 3753824.834 0 4387811.814 0 6689880.555 2432854.259 3260743.433 4974583.451 3861842.292 2542004.181 2183181.804 1230382.637 0 0 11837212.42 3468257.195 4458632.378 5690146.955 - - - - - 895.6376 27.3 4 896.0701_60.3 0 0 0 0 0 0 0 1921308.56 0 985654.4407 861977.2335 607666.3273 1051626.186 475709.1862 0 0 0 0 1049802.518 772137.2966 877235.016 583036.7877 0 4612246.38 0 0 0 327301.6016 930482.2551 0 774610.9067 650213.7437 0 0 1536473.599 2197967.824 1064197.234 1364794.484 388695.3516 0 0 0 1112272.679 1443257.795 0 0 0 0 0 0 0 3066082.003 0 0 0 0 656956.8953 0 0 1237461.722 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38862.19666 0 0 2449769.295 0 535832.0775 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 990542.7465 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 754652.5606 0 0 0 0 0 0 0 0 0 0 595932.0068 0 0 0 0 0 0 0 0 5121690.383 0 0 0 0 602985.9667 0 0 0 0 625990.4808 0 0 0 0 0 0 - - - - - 896.0701 60.3 4 896.3609_55.6 10783712.53 10586428.28 8762462.602 10313202.36 13700247.22 17991686.95 14141380.96 19168593.37 18581387.43 24272426.85 22009519.24 18783169.99 20496644.13 22654344.39 19670409.51 20178477.04 20306116.94 17535384.89 16618508.52 24068769.82 17774894.59 21496799.75 14229120.48 18209972.57 22432019.27 18999089.46 10467337.15 17632715.25 23345832.17 16972935.35 19552892.26 17031963.24 15903080.33 22958233.71 20365590.25 24094898.99 19231541.81 15069327.73 20807769.39 16962373.97 20009242.38 25945056.53 18441288.54 22938415.87 13948757.5 17476369.78 4523073.116 8013721.626 3958421.122 5323798.701 6362453.491 10290393.01 11472402.92 8170107.183 17436648.82 23253588.81 16600695.85 19910822.35 18416567.24 17671120.87 21265632.82 16984734.41 24907443.5 22101448.07 21635802.16 20152855.2 18461792.76 15668288.2 22489556.36 17890082.42 15843876.39 24223306.31 11139584.13 11735786.37 11408784.61 19866926.67 22190221.45 15873391.09 15938918.68 22619460.88 19093234.79 24799271.44 21156028.8 27683571.72 22680991.91 20658566.11 16014714.87 13877317.57 18083826.7 18735553.97 19777586.38 17974920.27 23138222.54 18473889.65 5555262.473 9287846.572 5428996.524 4713251.197 5772962.593 7826779.872 11851854.68 8123061.262 23453569.95 16578847.18 13197099.6 17404197.73 15983162.79 23132082.98 21291762.06 19662748.69 23308009.16 15354489.48 27648525.22 24345124.6 19812700.68 15413323.31 18873450.5 22074216.49 22707633.63 24353271.88 13674124.7 9101040.986 23811105.74 20288864.08 19598881.75 20030104.71 17984169.35 22169994.76 25297309.19 21810415.61 20210543.3 20674608.44 21272300 17271706.45 18371967.41 15597674.42 19224853.28 19288379.87 24364018.45 20107944.55 14352401.8 9776645.426 7657605.322 5438339.514 6316084.161 6351076.813 12065107.98 8248433.151 10466917.29 8660232.563 22754832.41 17292033.09 16839637.22 14547523.48 24831552.47 21618181.6 23718877.87 18983172.33 16393489.22 18613834.21 27993588.25 21037991.06 17125508.12 22888329.56 15817931.01 20572174.15 20632223.5 13025945.91 10217333.57 26226082.17 13751137.3 20556394.07 16417197.89 20351067.67 19035632.76 24532552.66 26579293.24 18073230.45 26568839.94 18924299.83 20696854.34 20873440.93 17747313.12 17390298.28 13818710.45 10583938.1 11245107.86 7525584.508 9531146.347 6924608.677 17380489.91 C05772 Precorrin 3A M+NH4 Unique NA 896.3609 55.6 4 896.6253_37 0 3541454.892 3571712.445 3347590.233 0 0 0 0 0 0 0 0 0 0 1714061.929 0 3969913.207 1406266.849 0 0 2304453.164 0 0 0 0 2330523.201 0 0 0 0 0 2815915.179 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2293142.818 0 0 1925885.451 1197966.212 1150433.437 0 0 0 0 0 1242401.504 0 8653475.423 0 2177833.496 0 0 3166621.686 0 2155797.731 0 9106364.741 0 5441336.592 0 66192.59263 0 13673190.25 0 5065317.193 4164833.521 0 0 0 0 6113714.904 0 1996797.077 0 0 0 3192929.864 0 2588877.295 0 0 0 1192622.617 1076331.173 0 1019134.451 1398985.131 1716765.166 0 0 0 0 0 0 0 0 0 0 3189874.489 0 0 4322037.802 7836203.695 0 0 4943321.593 0 0 7462736.171 0 0 8644537.393 0 4137902.109 0 0 0 3759513.385 0 0 8544548.257 0 5843245.283 0 5290795.266 2773572.582 0 0 0 0 1144574.947 896115.5419 0 1874690.72 2185868.74 1806804.526 662893.3071 0 0 0 3535493.329 0 4245604.036 0 14422834.6 0 0 5790651.022 0 0 0 0 0 0 0 2789304.591 3432398.573 0 0 0 0 0 1430337.165 0 0 0 0 0 0 0 3592009.01 0 0 942140.7953 0 1975432.915 2615085.314 1806315.199 3296648.406 - - - - - 896.6253 37 4 896.7947_65.6 13171016.96 11054120.42 11174046.35 11200237.03 17550643.8 16996535.99 17211714.72 17523768.29 17232749.44 19328449.27 18281455.46 18750002.69 24909939.05 17912701.99 16967310.99 19227459.47 17274064.95 25216582.3 18398395.36 17359690.91 16445733.48 20767606.53 14100053.15 18459904.23 16877906.17 17156968.51 17311207.54 16273521.55 19111027.56 19846403.22 25266199.3 18343657.33 17032081.05 18911312.99 18884337.91 17926549.78 16718445.3 18176097.08 17269980.45 17934922.11 19001606.48 19589167.44 19108525.25 19961772.83 16379723.28 16360498.11 11004267.38 11229852.63 10653106.62 9401466.232 9941548.829 10152842.84 15389950.6 14768929.34 21507049.93 18934014.23 17996818.51 19777845.09 20391427.72 18728608.88 20555853.8 20594755.42 23615979.79 27602750.25 18928020.88 17289423.11 17173673.14 17971474.66 17385957.49 17259205.18 18539501.51 18911470.66 12884486.23 12801160.06 18227736.7 19904953.27 19442101.26 16373511.16 17859162.25 18922544.66 18766792.41 19343931.19 18620754.24 18413542.81 19508886 17404318.35 19292750.59 18776173.45 17964114.36 19430193.61 17846552.68 17737340.58 15200185.58 14977341.55 8490737.862 8749250.395 8637359.559 7076173.667 9242981.389 8820720.359 12853734.21 12797725.42 21611914.56 19171924.12 18998966.65 20265146.64 19692553.1 21610115.12 21565503.03 15295560.52 19333459.59 16990750.49 21796714.95 19148524.61 17409282.35 18219315.96 19287393.55 20311453.58 18915406.1 20694248.78 12714668.52 12649569.11 18995569.24 19949930.54 18417732.99 18594610.38 19886370.8 19402140.73 21071917.01 17725207.85 20490469.03 18311817.1 18415063.41 18302874.37 19842823.89 18423272.74 17988710.57 18351823.02 20510473.27 18906672.11 14627560.08 14356315.24 8165000.479 7610500.724 7137209.134 7764048.425 10456474.8 10439409.02 12848757.54 12706888.9 20382487.13 17828093.5 16973829.53 17160165.09 18116816.32 19629957.58 20771525.1 20347519.99 17649991.99 18611173.1 21092552.28 22432110.39 19169654.56 19685609.05 19723221.27 18343018.54 18347659.56 12674441.29 12681070.02 20076899.41 19649260.92 19673960.2 15521978.53 18807726.31 21273929.88 21713496.71 20984548.88 17798452.31 22662945.81 17934948.48 19633061.61 17953783.81 21374678.88 18869941.89 19518169.33 15753414.91 15881340.73 10604169.92 10294145.34 8969589.967 13606336.84 - - - - - 896.7947 65.6 4 897.2969_65.5 2385269.011 2846973.884 1823057.001 1560576.138 1981114.618 2379237.61 2266512.979 3099045.108 2731209.181 2758913.483 3014517.143 2598060.935 2977803.273 1934299.327 2857182.042 2745496.876 3134250.606 3026689.676 2749121.45 2853740.182 2524743.711 3955900.41 2189407.233 2719601.994 2379825.893 2596976.638 2678173.258 2467475.382 3707374.915 2552913.792 3435201.325 2776207.494 2867949.943 2871139.235 2693843.952 7815233.746 2614358.227 2925494.82 2987021.359 3019224.971 3415644.366 3381737.418 3455506.606 3087701.436 2189724.963 1679831.833 1342097.39 1806968.619 0 6286026.888 0 0 2157875.177 1365994.195 3126174.985 4127975.253 2986626.699 3651098.304 4112814.315 2621600.75 4593660.999 2576949.156 3857203.942 5047726.186 2850589.672 2957708.208 1849887.138 2385667.587 3520789.436 1850302.283 3850973.975 2634489.807 1797616.17 287973.1582 3294200.991 3582957.25 2936881.545 2191713.437 1888904.69 3508574.115 3416062.525 3517538.167 3410877.642 3163062.299 2709386.864 2839818.272 3364188.996 2671227.092 2166769.805 3596294.999 2069306.297 2287169.712 1457887.494 1613604.527 0 3415460.076 3256023.513 0 6957310.57 0 1171470.467 921483.2777 2302941.753 2807090.114 3331494.6 3645297.214 3628314.888 3394821.003 3614372.325 2253461.84 3872309.521 2252192.844 4203286.153 4069644.991 2509021.319 2641588.366 2685430.422 2652668.744 3589994.58 3435404.285 1490534.838 1904119.144 3145515.437 3924341.086 3007606.952 2526568.25 2272676.633 3222309.953 4499773.142 1674572.715 4100863.565 3202086.611 3435065.977 2998144.805 4094533.156 2550106.827 2882491.329 2131679.21 2348319.627 2516741.386 1351972.503 962758.6566 0 0 0 0 0 0 1384762.842 1840005.673 2126055.771 2097331.308 2313689.606 2927248.475 1851037.986 2884143.858 2324980.992 2453322.372 2676624.933 3185400.871 2205337.644 3083666.2 3375656.909 2513201.456 3506349.471 2261521.222 2137801.045 1674090.84 1882353.471 3191711.003 2843430.931 2944845.04 0 2523255.47 2625342.906 2972632.294 2533418.766 2664062.953 2790960.49 5710597.289 2808638.215 2353849.417 3255831.424 2827536.555 3391734.588 2343310.77 2796829.265 1987288.087 2313627.824 2419005.692 2357651.874 C04738;C08054 UDP-3-O-(3-hydroxytetradecanoyl)-N-acetylglucosamine;UDP-3-O-(beta-hydroxymyristoyl)-N-acetylglucosamine;UDP-3-O-(3R)-3-hydroxymyristoyl-N-acetylglucosamine;Moxifloxacin hydrochloride M+ACN+Na;2M+Na Multiple NA;NA 897.2969 65.5 4;4 897.3975_54.9 3952767.335 3784287.41 3825731.631 1923803.021 3939466.589 4477318.382 3540775.338 4819971.478 3575086.756 2749891.888 3897073.906 4591351.649 3626884.219 4816513.384 3067006.451 3827272.379 3141393.087 3866637.411 4801195.958 2975141.506 4345085.48 5690914.078 2833703.418 4692177.934 3781624.29 3466103.39 3623239.836 4377699.568 4464714.207 4777537.019 4012054.706 4886720.289 3876432.407 4411507.821 5176935.671 3776456.798 3699122.04 4109392.88 2866465.114 3119940.212 3865044.676 5338580.173 5636019.337 4353207.283 3814606.314 4441581.023 4436684.608 2228817.193 2453533.32 4350874.478 2954524.799 4370549.926 3485666.564 3125377.358 4933034.729 2977432.952 2741169.381 4036674.235 4739104.883 3396679.242 3903898.044 4532818.329 5535264.468 2713367.245 4376527.979 4087257.308 3529720.437 4390681.382 5290879.859 3897491.321 3897721.33 4082018.857 2513497.438 2840432.756 3630593.512 5155803.211 4745378.193 3744281.49 4007835.235 4452190.44 4788843.738 3085577.38 5222351.693 4011158.522 4920128.697 4437781.146 4625821.517 4735216.962 3201601.537 3799650.65 4327879.389 4083169.997 3526857.533 3856121.01 3721678.072 823938.6816 2308487.417 2982067.712 4091171.079 2002145.868 2763743.657 2697154.075 4180730.968 3273269.208 3045112.389 3479062.1 5231561.08 4612853.354 5486762.178 3909205.811 3794623.233 4278308.09 5090879.007 3577686.542 3417264.25 4746960.267 3196452.438 5300029.747 4720460.452 3221739.169 2712248.998 2593510.877 3673062.553 3854961.319 4079782.894 4822225.548 3955190.65 5604097.865 4629685.185 5052954.316 4045552.492 2136933.524 5342635.771 4657753.198 4355080.635 3900853.121 4908094.752 3913647.344 5623224.827 3016093.368 3139371.628 3560156.933 0 3678707.343 2735940.014 2773497.245 3616997.325 3249005.239 2368292.381 2350417.302 3874769.797 3161502.531 4165954.207 3312940.966 3638081.118 5407286.153 4325345.856 4698670.144 3061679.845 3935774.497 4359827.705 6132777.432 3530488.641 4555413.947 3790096.706 3870071.238 4253122.398 3357719.694 3077116.995 4516559.208 4658405.872 3978862.601 3341418.175 4046959.549 4619910.493 4548615.38 4149186.473 3010265.555 5773665.545 4188726.241 4648394.848 3159298.391 5360030.022 4880065.084 4414393.879 2853097.785 2541003.476 3525921.779 3610598.273 4207151.249 3603426.735 C07740 Disopyramide phosphate 2M+Na Unique NA 897.3975 54.9 4 897.6399_36.1 9750033.018 14048729.17 12040234.49 13018791.91 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1588672.903 0 2937006.952 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8520282.916 9035009.767 10979855.72 12439814.69 12936485.24 11228374.18 0 0 0 0 1020523.7 0 2937689.768 1755723.843 0 3837576.83 2378100.513 5146455.071 0 0 0 0 0 0 0 0 2668095.042 0 0 0 0 0 0 0 0 0 3832611.011 0 0 0 7403314.919 0 0 0 1267559.995 0 0 3276596.041 11582508.92 11526760.36 11366026.29 11091863.57 10573866.21 10352008.34 1518302.525 1312588.064 0 0 0 0 0 0 0 0 0 0 0 3708545.979 0 3774603.712 0 0 0 0 1895731.783 0 0 0 1806866.28 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11251077.97 10162393.48 11547298.98 11105305.86 10942778.71 10519296.24 0 0 0 0 1635592.491 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5699668.641 4356701.696 0 0 0 6221024.152 0 1659805.404 0 3169432.369 0 0 0 0 0 0 0 0 0 0 10221253.08 9518026.701 10483168.95 14274183.98 - - - - - 897.6399 36.1 4 897.7959_65.5 7178731.758 9285523.082 7250493.657 9542388.995 6314052.579 6067602.433 12017482.46 12023962.64 15713093.71 15354947.93 13468761.06 15696765.07 9816304.504 14237121.21 7083332.829 13173275.88 13126229.29 11766376.07 12659468.74 9906031.884 10560698.03 20250033.92 4458934.649 9522504.979 9530782.88 8930892.308 6761465.987 14643036.04 13713199.57 18101939.86 16114109.17 13938458.76 9716136.653 13699002.17 11500438.39 11362035.41 12824160.3 14708108.38 12871121.93 17494469.44 15720402.7 13335571.68 18123976.8 15944746.91 8373750.608 8771071.806 9056770.28 3868334.271 3835332.631 5005675.822 6862110.979 7091609.215 9060525.291 7770516.611 13488611.41 8369131.651 13007933.27 17723396.91 18663478.95 13537364.86 19543503.04 16141131.08 16382679.08 14152725.86 15083871.25 14395977.88 11292765.3 13777993.62 10565838.9 9468756.536 15278454.62 14327850.83 7329751.203 5142977.204 10885830.99 13301110.33 11496709.98 9751585.491 10907855.56 11949488.33 14930208.02 13397861.15 13435136.1 12494275.36 16765346.63 9681999.007 16200025.2 12313643.74 12581588.53 10082281.76 12193971.07 11932789.67 7620847.565 5967758.113 3397845.287 4898523.516 5564222.047 5639814.892 7497819.731 6767981.988 5185745.97 6958647.475 9110245.927 11046522.3 10847282.43 13341367.03 9583052.086 11752636.89 17933764.35 11280519.64 14082731.89 9567109.077 16304096.25 13725364.88 12313185.15 15718590.3 10140970.72 17966334.19 13552348.07 17345393.05 7172567.361 4842360.594 11079612.04 13876617.21 12464252.21 13804818.46 14592657.23 15617084.01 18759726.87 15657982.34 16786714.72 10666934.59 13131880.65 10349479.97 13529189.52 14324237.06 10126125.42 10159688.32 12797692.51 12664483.78 9936162.387 9564366.332 5372646.532 5783364.3 4666812.72 4184769.883 5464789.568 6334195.752 8345076.485 6600424.218 9867073.542 10949727.59 9798954.109 11349637.67 9618454.073 12502606.82 13393732.57 12595505.77 11399500.62 13300534.85 17960037.93 20154960.41 12600896.99 12218859.75 18644400.26 17369037.57 15974270.02 6575671.154 6173559.536 15033503.65 16131880.82 15048535.91 11601553.02 11150262.33 14176192.14 10004162.74 11609599.97 15753903.8 9609877.592 11599863.01 9282714.916 11338225.03 17936007.32 13202848.44 12404591.15 9757379.177 7636914.32 6462668.05 7011074.835 6018591.977 6697462.404 - - - - - 897.7959 65.5 4 898.0825_60.7 0 0 0 0 0 0 1134894.309 3077857.033 0 0 749196.4766 0 0 501168.7252 0 0 0 0 528714.314 0 0 1080817.64 0 2376060.652 0 0 1562840.522 8782101.872 1024161.827 3687808.218 1062994.089 678484.6007 520355.6883 370507.4289 884574.8754 3238578.291 611897.7529 763927.3977 475023.0675 628242.043 739061.0106 689565.9793 628937.3819 944503.8157 250400.3317 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 967625.2879 550459.3287 0 334427.8494 0 0 418749.2771 490234.9337 0 0 0 0 0 0 0 0 0 941512.8205 1281882.392 1261678.849 701317.5811 700533.5973 0 0 0 0 910236.6846 0 761331.5879 0 0 0 0 0 0 0 0 0 0 273863.761 0 0 0 737375.8441 0 709644.8945 0 0 0 605486.2784 0 0 0 0 8790709.331 901314.3775 0 0 0 0 0 247544.0486 659110.8513 0 0 1009976.225 787119.3926 1103246.132 658464.0682 1032650.255 675052.5749 1137506.759 1765513.505 835786.8137 612236.8131 1190520.517 230614.0846 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5144032.819 799756.4081 0 1393424.181 0 0 0 0 2464082.597 0 0 0 0 0 0 710055.8254 1393365.932 1719203.31 0 5415944.452 1169269.942 2125743.62 965901.4752 2256193.701 0 1898821.336 1184967.564 0 0 0 0 0 0 C00083 Malonyl-CoA;Malonyl coenzyme A M+2Na-H Unique InChIKey=LTYOQGRJFJAKNA-VFLPNFFSSA-N 898.0825 60.7 4 898.3573_55.5 9516926.266 10776818.58 7132690.892 11180459.13 6965446.228 7029468.337 19841140.23 23885497.37 19078854.54 23097740.6 22251713.34 10952001.61 19713205.05 25754985.65 18004950.37 22646610.33 13927923.84 23578936.34 27508299.18 15096574.93 13731689.08 32749611.25 10021340.37 19352358.16 15736274.89 11362221.35 13188786.55 30945134.36 21876755.31 35840177.15 29360731.97 19248020.57 23634734.03 12318841.96 25413476.44 23394143.66 19892408.67 15191228.39 20751083.67 11012630.18 16297453.03 27389564.11 8210120.297 22379203.01 23586222.17 11675368.94 3884283.507 6237079.789 7470021.48 3317792.247 3875347.465 9667836.289 6349524.23 9374927.17 18441296.83 23819149.45 8018869.618 21178842.76 18051936.62 16967798.27 26030451.39 22574327.72 40588385.59 17182381.56 13062348.28 18755645.59 23140608.46 11613857.71 16592411.79 12672263.7 21198627.98 27944300.09 10724443.72 17066690.09 13174876.15 10586793.2 36872493.56 7625011.353 22035914.82 17523623.13 23394429.68 18450284.82 22050403.91 28367895.53 23687068.96 14587808.84 25863630.65 17430194.82 22359846.91 20662828.31 25702415.32 21856156.57 23422247.76 15458662.21 10081761.78 3179824.334 2786457.825 5311503.271 3930019.338 10091059.98 10292991.36 5389641.52 19519886.92 8809779.077 14002413.04 17299297.69 17380905.24 16770768.61 21902931 14312375.47 26746833.41 21446283.07 28113281.65 18135047.34 30776760.11 16461244.16 24953967.84 26309734.98 17371491.44 24255284.73 5410455.912 8155219.991 25582214.64 17221728.68 9219209.494 18685193.89 36348166.96 28449354.98 11256999.59 8883686.747 10041066.07 29043135.08 29177970.61 21770975.15 41972622.53 8683350.126 8584601.622 28670500.12 29828576.83 17623945.56 7383240.587 14677918.81 9543990.688 6343975.86 10300163.28 4088335.475 5114768.136 8802265.683 6251403.144 10996777.83 19575436.56 8473219.742 14264325.65 23423097.86 28345408.37 35878212.54 10599729.93 23018176.8 12774563.73 14508426.82 12048089.01 22663418.26 39087694.68 15296506.82 18955329.07 15110256.11 18619102.64 11719312.9 6476826.079 11282555.65 29479645.66 28156700.26 19350996.73 17775239.67 27699546.68 44642813.45 20059778.84 24397660.06 14174395.02 23806094.04 19740654 23259884.24 10885645.55 23917406.45 11151805.79 8533708.091 19390346.55 5050541.969 6738070.076 9821779.003 15617457.17 - - - - - 898.3573 55.5 4 898.6282_27.5 0 0 0 0 2087744.611 1300069.166 0 0 0 0 0 0 0 0 0 0 414585.156 0 0 0 0 0 0 0 1634703.349 2513013.472 0 0 0 0 0 0 0 0 0 0 0 0 0 725651.7582 0 0 326287.1643 0 2670827.51 1142273.391 0 0 0 0 0 0 3066327.331 3609473.691 0 0 0 0 0 646600.6482 0 0 0 0 0 2440221.937 1934653.302 3553000.199 0 1779511.916 1095603.516 855925.6009 3037022.349 1583920.17 0 0 0 0 0 0 0 0 0 0 0 63319.83635 2216541.169 0 0 0 0 0 6048520.694 2666516.109 0 0 0 0 0 0 1114671.789 1701712.739 0 0 2816975.669 0 0 0 2250902.225 0 0 0 0 0 0 0 0 0 0 0 3238003.907 3122272.064 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4994824.177 2787045.166 0 0 0 0 0 0 2175073.613 1429594.525 0 0 3251908.924 0 1326163.667 0 6159874.652 0 0 0 0 0 0 0 0 0 0 1958228.412 3177045.921 0 0 0 0 0 0 0 0 0 0 1943886.001 0 1116727.963 0 0 0 3144375.613 1120932.729 0 0 0 0 - - - - - 898.6282 27.5 4 898.6461_37.2 6355066.018 3128638.766 3752305.536 5036457.498 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3532764.427 2800060.896 3610050.731 1257655.597 2770228.411 4522638.798 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3040007.895 2634698.405 2578701.747 2897970.39 4247356.051 4259927.287 0 0 0 1055890.183 0 0 0 0 0 0 0 1368621.875 0 0 0 0 0 0 0 0 0 0 1244720.453 0 1701617.074 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10666281.54 0 1941123.795 3488718.767 2389864.194 2129182.45 5338489.905 2255504.503 6803622.565 0 0 0 0 0 0 2386494.265 0 0 6449862.613 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5018730.263 0 0 0 0 0 0 0 0 0 0 0 0 3427445.672 3295181.033 1007693.459 1891114.052 - - - - - 898.6461 37.2 4 898.7924_65.5 11790466.33 10721314.38 9329100.346 9585802.35 9492483.987 13826360.34 14014000.66 19753275.32 13602583.83 17215736.12 19958480.07 16432547.94 17033696.36 20579547.04 17049110.61 15035125.46 15683881.17 10814442.84 17058921.16 13807551.2 18825765.17 16795817.22 7370294.192 18217780.95 15538480.68 11868459.39 13440705.15 18733351.73 24297503.66 22540001.73 14780916 19751737.46 10712428.2 15124927.96 17229555.61 19297862.02 15241544.03 9749643.886 12696934.78 13784368.76 14879862.37 21041925.14 13165865.55 22549703.6 8768521.774 14320785.61 6269615.596 6798294.573 5011920.694 5001322.717 11331708.91 8332187.707 8726780.122 10472544.15 21113960.39 21094717.2 15067111.17 20539770.12 20550183.86 13318172.09 21789364.93 24381309.14 16582496.38 14055841.76 14569138.48 14323800.45 20159697.39 18491552.25 12728950.18 12778252.08 15713338.73 16052117.52 11041734.54 7026608.493 12196686.27 16253894.59 19954260.38 18380371.39 17598409.23 20405543.95 15353260.92 13821730.95 15218549.85 17217794.81 19375500.23 12714666.85 15212245.5 10658285.1 17027633.41 13608126.26 18971518.76 15081139.48 11265916.51 8609008.626 6081539.758 5793989.085 5679317.923 5174739.955 6258152.814 8521097.91 7835592.603 9519573.301 11328473.66 12576218.36 15073531.09 16074528.52 15689038.61 17034321.98 19620213.08 19673952.28 13979465.83 17944761.77 22643908.97 15170232.67 17823991.72 17603838.17 10672080.17 21312421.67 18540360.47 16054678.13 7625891.777 7562875.02 15801684.02 11049768.09 19574879.24 17629630.3 18472260.57 18270934.97 23404379.05 20812960.63 18263992.66 21298657.5 11381454.27 16564753.57 15691033.29 13443339.06 16795650.23 10892746.73 18663133.44 10401911.87 12501272.59 12645660.48 8286173.891 5587829.534 8315375.694 5973765.491 7423287.572 9386227.723 8273350.568 14210068.68 11723413.83 10501520.26 10527482.63 10613611.76 17556328.68 18549885.81 15610706.86 23877459.36 17693939.98 19028178.75 20945045.42 18291971.91 11479852.57 21214788.5 17067019.88 21326504.93 17227277.05 11473058.64 8335050.222 23769274.24 21324188.3 21954222.06 11361022 16599360.07 21903892.73 19010249.92 17653419.47 10440395.86 16660009.32 13481075.73 11581341.86 18468728.1 18187813.53 10831262.53 11681123.35 11575407.48 9742759.652 7423813.277 7304126.488 6730296.592 11367139.26 - - - - - 898.7924 65.5 4 899.0801_60.6 289539.3362 0 0 0 395322.1017 0 0 491269.281 0 763241.9251 1348068.394 0 0 1417084.346 690361.8788 752064.4624 883142.2017 0 1017059.207 1180065.317 584686.2721 1484794.201 624898.8173 985631.3831 0 0 0 5101280.787 1717853.844 1239542.894 1003876.723 718677.6688 274098.3692 1013725.416 1394965.702 978077.1286 1566787.53 872901.7146 773660.597 972938.4644 810752.7834 1324807.313 1641032.832 1053287.038 558376.5662 468593.7648 0 0 0 0 2741422.863 0 0 0 531836.7565 0 560251.0364 0 2530040.379 0 0 857235.1295 1141569.709 1073823.266 771744.5352 1903788.171 912963.0606 0 615907.4008 619240.1593 0 816537.5883 0 0 984423.9502 919941.6618 0 0 879295.8855 864919.8858 729139.1749 939982.4934 1009576.726 717507.653 891047.7765 785169.1201 753211.4358 646471.7972 0 1361666.012 0 0 0 0 0 0 0 0 0 0 0 0 1264092.9 0 0 0 0 0 1744710.974 0 0 0 0 0 705749.6828 1135115.127 0 969947.1714 1481828.249 1047911.81 0 0 1135387.347 434120.0126 742902.4818 974446.3287 918344.4207 734352.7508 1193557.257 0 1792122.407 1131532.25 1304176.117 0 2185083.947 634635.1387 1693115.463 0 1028225.97 0 0 0 0 0 0 0 0 0 0 0 454892.4138 0 0 0 586680.889 0 0 0 1599909.338 626949.2872 863380.8726 0 1837152.846 0 1059913.896 681890.0151 0 0 0 476581.9604 0 445989.8281 0 0 1485870.728 1224454.104 3725615.491 0 1036660.047 0 0 1104234.161 807300.5004 1007139.545 758411.3718 0 0 0 0 0 0 C08106 Cefoxitin sodium 2M+H Unique NA 899.0801 60.6 4 899.395_54 2973614.066 0 0 0 4414495.368 3810425.765 0 3519763.704 1680433.631 4882514.432 3344848.851 4255098.832 4457637.928 3754099.299 3544516.879 5473730.201 4124022.254 2914223.504 0 3003988.37 3082002.603 4964165.867 3101498.252 4346012.824 3808320.83 3605304.121 0 0 0 0 2735709.792 3127300.541 0 3659533.817 4622271.725 2862520.226 1554423.883 0 3263955.968 3524529.039 3852045.68 4455975.324 3890573.654 5113493.765 3658796.405 4069926.977 0 3066091.962 0 1847773.448 0 0 2234962.541 2122651.561 1564121.616 2206804.662 2760028.246 0 2828527.476 3518003.12 0 2532450.343 5590272.51 2659001.102 3665748.525 3877467.801 3345758.83 5026360.156 3590848.429 2789697.937 3209677.116 4680695.323 1489012.2 1893424.582 3213714.825 6116973.413 5220602.717 1998926.704 3326634.941 2845631.941 2227338.081 2639582.911 3213151.318 5147938.78 2586113.967 3265782.605 3763078.649 3053044.111 2139186.055 4492676.629 3861681.799 3486710.968 2618386.363 3614430.948 0 3648358.694 3621333.153 0 0 0 1607100.448 1790738.063 5178957.4 2544778.314 3005798.856 3550347.184 3555994.566 4504657.222 4164285.574 2274645.149 5655284.8 1694962.064 3626606.449 1703158.799 3082592.817 3822725.525 2569612.336 3609687.151 3086279.762 2306012.484 969236.8135 1095699.501 2224473.099 3085558.196 3534043.399 4109210.556 3942623.698 5050448.171 4407347.384 4639068.052 3418505.485 3686552.382 4898522.648 2784503.56 4873533.81 3043833.519 3068773.253 3153812.372 4853887.495 4286199.598 2607628.925 1457516.606 0 0 0 0 3748138.756 1187993.214 1314796.143 837272.5465 1039542.79 2792064.668 2775100.222 3458440.409 3057594.034 3244170.742 3726333.329 4137938.043 2036821.814 2092187.738 3417757.732 5320883.295 4600912.6 4288058.951 4225607.11 2931606.521 2384705.811 1794304.053 1352420.502 4622545.183 5011659.703 2333811.457 3001878.017 996065.8057 4751846.89 4420361.7 0 3960552.895 0 4490703.35 4412631.517 3154554.64 4118457.534 5042233.562 2256469.973 2219540.378 3050807.713 1782677.43 0 3231558.57 3320192.343 C17446 Kurarinone 2M+Na Unique NA 899.395 54 4 899.6578_36.8 8003587.155 14612437.66 10509526.75 13001662.13 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2560909.269 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7850329.078 6932576.383 7525073.067 8029594.36 11018024.57 6977580.16 0 0 0 0 0 0 0 0 0 0 5156007.243 0 0 0 0 1984028.639 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8417571.129 11276498.84 9638736.725 9805242.52 11272911.92 11342384.92 3461526.086 6630931.504 0 2243716.87 0 0 0 0 0 3568684.971 0 0 0 0 0 2254383.665 0 0 0 0 0 0 0 0 6070718.138 0 0 2173638.137 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6901181.249 13441681.11 12428075.15 10803627.1 10977191.53 9310419.94 6672729.039 4898349.737 0 0 8779070.023 0 0 0 0 0 5111405.471 0 0 0 0 0 0 0 0 5632798.389 4778897.991 0 0 0 1625301.16 0 4735648.285 0 0 0 0 0 0 0 0 0 0 0 3997255.384 10620965.59 7459197.46 9068315.36 13175348.03 - - - - - 899.6578 36.8 4 899.7958_65.3 1312535.003 0 767713.9733 1341194.612 5954374.134 5886041.383 1477908.907 2356304.315 3013387.756 2672595.817 1958378.089 2371771.911 2412511.563 2488475.771 2331735.57 2649249.238 2162747.768 2443369.643 2148426.651 2455537.035 2488354.863 3343584.101 1881711.048 2874132.023 5040574.477 8981195.107 2516942.118 1975362.029 2933861.299 2740388.055 2721859.212 2616555.411 2348242.067 1542034.171 2720547.794 3559591.13 2287805.91 1882360.331 2589727.028 2478701.301 2473696.728 3072448.232 2661274.063 3100787.722 3952616.316 9819579.878 1344055.218 1037445.839 1748729.773 574136.6261 858331.1225 3011087.401 0 964619.9597 3023659.808 2649912.517 2239574.582 2905187.179 2238660.279 2676497.322 4128127.11 5153888.408 4009368.484 0 2520412.312 1367710.895 3011217.063 2956199.212 1513632.804 2989504.959 2933831.389 2464058.942 1592476.065 2898344.725 2368128.254 3075435.365 3161487.654 2837615.815 2839247.334 2029938.014 2671243.043 3030623.774 2496036.208 2427158.22 2254874.339 2720943.637 2440858.688 2786957.204 3119324.133 3210707.386 3691174.363 2892653.67 11116761.53 0 1007594.61 1763862.87 3724690.533 2193457.152 2346221.064 881214.8062 0 3581149.578 990860.6552 2248780.782 2303524.906 2333402.953 2894927.352 2792077.975 3840382.325 1269676.509 2899985.752 2451850.329 3650277.329 2808071.092 2862376.345 2298619.642 1875811.044 2540245.985 3008340.437 2998422.758 4073107.803 0 3426799.168 3687881.825 2460012.524 2899235.252 2559558.538 3456474.968 3197456.299 2675928.086 3421497 2122894.03 2612298.5 3205430.535 2775650.452 3090753.52 2396789.664 2798234.222 2884646.7 3032772.332 0 0 567030.5547 0 8151276.508 893954.5204 0 1547356.657 0 580365.1985 2157029.665 1855812.163 4562339.071 2987638.011 2672465.015 3483931.553 0 3965332.863 2137772.973 2430614.213 3395553.51 3450124.459 3593024.247 2613439.91 0 3679893.951 3183954.01 2363608.587 635873.121 3744280.523 3017597.627 0 2259123.543 2700819.534 2643995.611 3702542.818 3511769.324 2427372.001 3599847.44 2291132.731 2667356.86 2207434.613 3439866.48 3362644.546 3728775.256 3562821.677 672247.711 1418711.346 531703.305 6439841.777 7575366.788 - - - - - 899.7958 65.3 4 900.3551_55.6 12038784.62 7929163.551 8617236.384 2092421.635 6378577.849 14760998.44 17671124.73 9312872.342 17268219.18 16035250.93 28336330.58 31481776.81 13346941.17 19463494.25 26985456.21 11360101.24 24176577.21 10759083.04 19737233.19 16989304.31 19935019.73 33027832.76 9341451.821 28958191.53 6205620.49 30450692.63 25778157.78 23420292.28 6746052.242 32480604.73 22810121.59 6326910.218 9468391.677 14781472.03 14553645 25150876.54 20693411.84 17730145.12 18127282.07 21676705.95 31642435.32 29102971.48 21575922.17 11680101.51 9965146.5 14453214.75 1745940.011 11030568.9 3135436.885 5485677.399 6660494.536 9296867.089 12068393.87 11533896.32 17534688.13 15692717.61 10933709.46 14949474.11 20612498.13 32696149.98 29195903.75 16524334.93 20788484.25 28847460.52 11516035 14982981.64 22789120.53 24559189.66 21012040.71 24165964.12 29022289.77 22814965.94 9959619.454 4721935.288 20934246.06 24402328.26 17041747.29 18482436.36 11801833.42 16701730.85 12243842.2 13128717.56 20276606.51 18175320.6 22819544.11 13234822.09 34005162.54 16307363.42 25297171.2 19510051.91 7587173.216 20143600.7 15086421.26 7066891.954 4226044.263 6970806.297 4874140.39 6743689.02 4972462.882 9498633.53 15898160.62 10910745.9 10906944.8 13016251.59 14023413.26 17867986.72 18024217.12 20713429.04 39041583.03 18011364.49 18370205.68 14635434.76 22182584.89 18059853.11 15618831.36 9661486.477 9492386.719 18062339.47 25749453.29 34786864.82 8665077.392 8934550.713 17200329.74 13628055.49 17538529.59 18554235.55 25509627.73 19098671.04 21949091.2 17245121.78 10877864.07 20742652.21 19283597.21 13269552.13 20716566.45 27205129.39 24675150.01 17011730.89 19563968.29 34710314.06 8410186.795 8363450.481 7510003.81 4600492.054 9132428.911 8284607.082 12065215.59 7852968.529 10525655 5780049.941 18757370.44 14460199.1 13442999.14 20543158.3 17348146.88 13138096.02 9547894.498 21442773.53 21485890.67 16654612.03 20201073.81 11524002.68 9473836.517 26663168.88 34154475.27 24761621.12 16442769.9 11031723.64 5710710.946 19519963.94 31428236.43 32519320.7 17700226.4 24366653.48 15175650.43 29863308.88 9736460.998 11361321.61 13235226.28 12596108.69 29700580.48 30184232.75 23414649.88 25107610.12 19177557.96 7563807.985 17127667.78 4451680.849 7169543.764 9051931.216 7876387.971 - - - - - 900.3551 55.6 4 900.5503_57.6 0 0 0 0 1238482.699 1066930.463 0 0 0 2309501.316 2533567.172 2106029.343 0 2096954.532 0 0 0 0 0 2419095.938 2041071.636 0 0 0 2822800.993 2242112.901 0 2036912.04 1740183.225 0 2624084.691 0 0 0 0 0 3971746.025 0 0 0 0 0 2292583.27 0 0 446042.6599 0 0 0 0 0 0 0 0 0 0 0 0 0 2577190.247 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4320469.678 0 0 0 0 0 0 0 1092864.707 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1138855.01 0 0 0 0 0 0 0 0 0 0 0 2488999.643 0 0 0 1114893.811 0 1583713.534 0 0 0 0 0 2618954.158 0 0 0 0 0 2229127.401 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2222831.429 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C13888 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-1-myo-inositol M+ACN+Na Unique NA 900.5503 57.6 4 900.6612_36.9 3627656.469 10173850.19 6809558.4 7855781.557 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 885477.8938 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3769761.199 4082551.063 6064016.957 5649280.52 5241655.938 5495238.86 3362959.039 0 0 0 0 0 0 0 0 0 2362696.23 0 0 0 0 1451670.043 0 0 0 0 1444635.916 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4293095.049 5452756.87 5185150.024 10089419.38 3955816.357 5961208.591 0 1602015.942 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3424325.353 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6724077.599 5356634.548 4392905.389 4277886.74 7466652.097 4056244.518 1707318.262 0 0 0 3904671.002 0 0 0 0 0 2507521.515 0 0 0 0 0 0 0 0 0 0 0 0 0 803868.6017 0 3288869.19 0 0 0 0 0 0 0 0 0 0 0 0 5132306.682 4116640.468 8881323.445 6761088.125 - - - - - 900.6612 36.9 4 900.8512_65 1727370.525 0 2662146.594 0 0 2964656.081 2402417.768 2634028.371 2640299.848 4534537.426 3521137.656 3911686.706 0 3770722.932 2985111.369 3369652.077 2708425.48 2949969.737 3213215.778 4621365.25 4564811.416 0 0 3741793.266 0 0 2863684.288 4996153.04 3459700.581 0 3492408.901 3323150.577 2794187.374 2934420.238 2990889.978 4416355.949 3647703.483 0 3237593.325 3484667.128 0 0 4469909.85 3740815.669 0 0 2138514.908 1823633.37 0 0 0 0 0 0 3040503.796 3219474.402 1434273.217 0 1747747.09 6076486.715 0 2602296.362 0 3525219.981 3091708.688 0 2213294.912 4475934.093 3420225.173 2573847.925 0 0 0 0 3110741.255 4037765.337 0 3688722.31 3147923.392 2865936.911 2881916.285 3161628.651 4119819.228 0 2475763.869 2131119.037 4035757.077 2320529.195 3177506.231 0 3072851.445 3004304.112 3292748.903 0 0 0 0 0 0 0 0 3057647.629 2743290.309 0 0 0 4637971.3 0 0 0 0 2823872.523 3537366.159 3994654.813 0 0 0 0 2721159.182 1978451.31 0 0 3573235.19 1593980.604 2604432.312 3603347.207 2497136.382 0 3536266.379 2833971.188 0 2601574.379 3133243.254 2444034.396 3427606.775 1776598.744 2899924.52 0 4244697.93 0 0 6736543.396 0 0 0 0 1086690.419 1699370.774 2560162.833 4535500.659 2270438.706 0 3379276.893 3003977.764 3524373.972 0 0 0 0 3655436.642 0 3897568.957 0 0 3767547.633 0 0 0 3893581.974 0 1155159.788 0 0 3766486.737 3728748.745 0 0 3107633.081 0 2601631.069 3249378.846 0 3914202.929 3927572.751 1917338.571 0 5023791.781 1334042.09 1572023.685 1355119.771 2244382.523 - - - - - 900.8512 65 4 900.8976_65.2 0 0 0 0 4417544.531 3145535.624 0 0 0 0 0 0 0 0 0 3909994.315 0 0 0 0 0 0 2985547.943 4334119.947 5335717.282 2784914.91 0 0 0 0 0 0 0 0 0 0 0 1320908.385 0 0 3343165.801 0 0 0 3854339.27 0 0 0 0 0 2458832.698 3486106.531 3153422.733 3044734.613 0 0 1985950.996 0 0 0 0 1840618.577 0 0 0 0 0 0 0 0 0 0 3228210.173 3369012.11 0 0 0 4474228.461 0 3499721.99 0 0 0 0 0 0 0 0 0 0 0 0 2281714.863 3873118.481 2129759.947 2865154.451 0 0 1556841.671 2449669.585 3416574.861 2066043.385 0 2445269.059 0 5185331.338 3386248.916 2994288.917 0 0 0 0 0 0 0 3297618.575 0 0 0 0 2561887.397 2540381.785 0 1521384.929 3074646.86 0 0 3715937.363 0 0 2323690.091 0 0 0 0 0 3574412.539 2978859.464 0 3502452.791 0 6022355.297 0 2728525.939 0 0 0 0 1891999.79 0 0 0 0 3944115.34 0 0 3980289.747 0 0 0 0 0 0 0 0 3953422.978 0 0 0 3793805.909 1549314.064 0 0 0 0 3119413.098 2470384.121 0 3833989.383 0 0 0 0 0 0 2777404.102 4574925.559 0 0 0 0 - - - - - 900.8976 65.2 4 901.0911_60.5 0 0 0 0 1085687.938 447322.9922 353149.7218 0 0 0 6571624.11 0 7038661.836 4728749.599 0 0 0 0 0 0 0 807849.8235 0 0 492907.5131 897631.7755 0 0 3921668.69 0 811416.4127 1025585.796 717765.2277 863503.3003 519047.5842 0 0 2497624.029 0 298284.0138 858735.2517 865144.4717 905692.1114 1237388.391 710480.893 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 422791.4336 0 0 0 925411.1742 0 0 1250928.805 0 0 0 509433.9305 733343.7716 0 679449.3858 0 873039.2411 0 870749.5206 0 0 0 1157792.816 0 0 0 0 0 0 0 878187.6043 937116.2675 0 0 1327972.417 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2280775.985 0 674792.7899 1023976.129 0 0 0 777229.9589 859821.0137 0 0 0 0 744094.4115 991168.7222 1164259.144 3001752.832 0 0 0 1073989.283 0 0 0 0 0 0 0 959172.4345 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1318228.733 0 751243.175 4333039.738 0 0 0 1964592.073 0 0 0 2608317.859 1654664.567 0 0 716486.1506 0 2794018.591 418078.4507 381829.2057 0 138220.6176 225923.2243 0 0 0 0 0 - - - - - 901.0911 60.5 4 901.4295_51.8 1449074.398 3900207.568 3868032.02 6752207.258 0 1608603.116 1279651.223 2112243.997 1843793.437 2091168.419 2682645.498 3137634.294 2128033.775 2191347.668 1345696.83 3470596.145 2155851.025 1156591.584 2669029.31 2386805.372 1577612.642 2996752.548 1678722.398 2213054.405 0 1694404.879 1344750.694 1430494.15 1253807.695 0 2916781.485 4370479.111 1008582.708 724208.0235 3633073.424 2332761.842 0 1536537.461 1804219.511 2092062.26 1984242.99 1933871.147 3057714.024 1688773.745 1871436.968 2692176.59 4294895.5 4623480.719 6145646.999 5560734.499 8375966.037 4550833.635 2664198.926 1128668.988 1367267.782 444694.5023 1560251.187 2579298.155 2378236.278 1042571.375 2970607.267 754863.9894 2229192.27 440881.3826 2299126.313 1544309.593 1581519.346 3086278.868 2257090.681 2161385.208 2551770.806 1885382.018 1099771.69 1599377.957 3187823.394 1627259.389 1498164.943 2051029.403 1946769.621 1994885.125 3229661.072 1462921.903 1883179.665 2047082.312 2400594.432 1594739.679 2266348.6 1426538.757 915498.7219 2067711.051 2162098.964 3108591.054 761875.2429 1198286.22 6382018.565 5158411.134 1850153.265 7001067.227 3468354.676 5820787.153 2143424.042 860979.975 766170.1923 2385942.754 1779058.549 1345800.384 3282188.705 4003143.441 1668538.877 2036615.451 2808693.905 1588859.387 2296778.205 2032055.295 2310709.833 2679107.184 1108153.278 2466084.589 3628178 2563124.984 595441.7994 0 1068682.276 1796184.951 1722393.026 2450403.68 2587455.701 1920582.288 2065822.77 2927419.86 1569433.92 1849983.138 1972096.066 1251099.692 2040916.455 981608.7706 1802168.782 1284765.572 0 1650236.128 2001191.63 3404740.327 2106575.38 3397468.727 3933672.173 3152513.909 3958092.882 5156534.525 0 1269722.493 1300872.055 1372748.966 1638930.036 1394136.33 2064205.346 977983.1177 1205904.092 1733387.961 1721859.556 2513879.083 2006055.957 813599.9993 4610063.787 2294525.558 2209837.215 1608443.508 2861346.619 1829254.734 896728.2257 0 1507689.98 2011878.907 0 2405881.661 3402731.739 0 2636069.926 2067840.488 0 2151100.033 5088217.357 1050424.26 2381006.968 2122107.805 2625314.041 609925.2419 2355500.499 4680835.17 3826874.975 5261226.044 1902375.089 C02828;C06503;C10357;C20008 D-Phe-Pro-Arg-CH2Cl;Hydrogenobyrinate ac diamide;Hydrogenobyrinate diamide;Hydrogenobyrinic acid ac-diamide;Parsonsine;Hoffmanniolide 2M+H;M+Na;2M+Na;M+Na Multiple NA;NA;NA;NA 901.4295 51.8 4;4;4;4 901.6686_36.5 2907648.118 5086913.157 1810088.711 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 512607.5192 2664256.322 798866.6654 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5620764.426 0 878586.7475 0 0 379349.6402 458437.1145 0 0 0 0 0 0 0 0 0 2174245.985 0 0 0 0 0 0 0 0 935621.39 463844.4621 0 1013438.407 920462.4016 1698793.569 959126.2676 1010870.509 605858.0433 382221.9711 0 2772927.168 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5844465.404 0 0 0 0 0 0 1180802.178 0 0 0 0 0 0 0 0 0 0 0 559749.2886 340824.3265 970319.607 1420240.701 1461373.013 1136822.169 2017004.145 2231980.214 0 415324.9449 0 0 0 0 0 0 0 0 3491621.23 0 0 0 0 0 0 0 0 291071.4092 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1237336.698 2041763.893 552526.1774 519095.3478 - - - - - 901.6686 36.5 4 901.8104_65.5 5560981.836 3346866.648 10357319.28 4262709.954 8323218.938 4804970.603 6133323.919 15152616.67 18159999.25 14000056.88 16153796.64 11809972.78 22666527.79 19828746.53 21142785.15 25961132.75 22959552.48 14837436.9 23646387.45 18459260.31 15033915.62 12188693.27 9509422.858 19310976.87 11507395.18 7243555.249 15786519.41 21467623.29 19525263.22 15674446.98 17647599.48 15893706.74 14030565.1 14610308.34 13631616.04 17342746.8 15513941.73 17523835.77 10172144.06 11685730.85 18860997.42 11198876.46 15231809.03 8560392.968 4797135.15 4332659.446 3586806.892 2304855.368 1927283.933 5213805.803 6170132.042 8299140.884 8511880.536 8852804.91 10944105.85 18724004.23 9941362.932 21848242.93 34608592.16 15931272.82 36779678.57 10706722.62 25856835.57 13096476.27 15825756.48 14490060.79 17387437.09 13381168.77 12465596.47 12000574.05 17535711.77 13385727.08 7666988.154 7755005.044 15954582.03 9534235.052 13103771.12 15553863.45 9717856.402 10229628.16 22122763.4 10435816.18 13834178.9 9502699.455 18021240.06 11459079.74 12804989.77 16681980.37 9615584.494 9627928.772 9161951.318 8594736.549 10382189.25 7277229.477 4245285.338 4280723.987 4708177.814 4064840.625 4308765.876 6670424.764 7575976.153 7860515.983 10972826.92 11179086.04 14288598.46 21916229.16 20715217.98 15801104.44 33533399 11837890.66 16251571.65 9512870.487 11873571.39 26632481.43 10188970.26 14720683.76 15233449.56 15812926.73 18809733.25 16154418.77 10342223.15 7647621.834 16279378.36 15388285.43 18540329.32 13322408.27 15932878.43 18937476.64 9633718.075 13089615.46 10224409.54 9932601.851 14292967.09 15088062.88 14080927.44 9920802.555 8723871.183 14021370.79 14596422.77 9052092.693 8316927.449 7927654.606 4037468.061 3779357.992 3721322.249 4943203.124 6624084.783 6402200.894 8687349.057 9012570.423 11979013.27 11709659.01 10970628.86 11297954.85 10104603.46 17457142.61 23727809.6 12230079.06 17242896.58 16348475.97 17397032.87 16590348.21 21061589.66 31190200.45 22410776.73 11234561.69 11163337.92 9439177.938 8854566.891 16153837.34 10899675.25 13090142.72 24288311.09 11606958.48 16550001.18 10934955.51 11554789.64 11074227.39 11159041.16 10575467.24 10814020.15 10137331.86 18751659.06 15533689.53 15021980.39 9693185.654 9633316.728 6104411.463 6144070.446 5219132.305 8307223.347 C16895 Plakinamine B 2M+H Unique NA 901.8104 65.5 4 902.0901_60.5 0 0 0 0 595165.0575 528074.0377 2665751.043 0 0 0 0 0 0 0 0 1084304.919 836169.0907 0 0 0 0 1039333.24 0 0 855207.1357 1196870.572 0 0 765284.8807 0 835398.3409 913523.5357 641862.2728 471909.8387 629812.8838 0 0 905305.8745 449756.8108 777102.1271 910813.5898 1132428.022 633087.9152 844696.1005 1160704.578 766142.0122 0 0 0 0 0 0 499219.7771 0 0 0 0 0 0 0 0 859230.0128 707595.6855 495664.4445 1052880.164 0 0 0 0 306204.7866 0 710829.8525 0 0 1554673.316 0 0 0 0 3548302.775 725163.741 191567.1961 852863.0642 848248.0187 840676.2825 2134642.764 1801508.048 611612.7106 0 831011.4674 944258.6746 0 1003682.305 433593.283 0 0 0 0 0 0 1194240.153 0 0 0 1051617.854 1096392.299 754140.6257 667864.7655 0 0 0 0 741561.1837 0 0 984738.913 0 0 0 0 0 0 0 1105589.705 646668.7638 1003370.586 1357660.751 1401578.535 3007087.787 0 548320.4843 0 1503345.92 0 1178137.939 1051706.442 0 1608568.222 1221511.003 1372358.443 0 0 0 0 0 0 0 0 740227.9464 0 1029794.805 0 0 0 7107092.196 1164118.341 0 0 0 0 1147133.851 0 282284.9535 387940.0562 255765.0763 0 0 723925.0296 592856.352 1911512.386 703524.4273 0 0 0 666727.2607 1278642.138 2006305.347 0 1163750.544 0 0 983278.676 1162661.871 0 0 0 768421.6719 0 0 0 0 - - - - - 902.0901 60.5 4 902.3085_65.5 0 0 0 0 0 0 0 19366039.67 0 0 0 0 0 0 0 0 0 0 0 0 0 9619125.174 0 0 0 0 0 0 1225895.82 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1935947.231 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1444494.476 1833363.8 0 0 0 0 0 2408621 2625970.954 0 0 2674691.821 0 0 0 0 0 0 0 0 0 0 2605523.874 0 0 0 0 0 0 0 0 2975079.97 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2493674.098 0 0 0 0 0 0 0 0 0 2357371.528 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 902.3085 65.5 4 902.3521_56.8 20251784.71 16293297.76 23578808.79 22978688.91 21514142.94 30036743.53 2937172.11 14346096.83 19058951.92 30674761.78 28767172.55 27495038.5 26034445.14 29413135.11 29971207.64 43093753.93 25722703.25 41236686.01 57598083.2 48432501.67 17412018.2 26114772.48 23318908.52 28085155.74 27996365.2 4094374.753 67620487.53 29113051.63 4372153.959 55508832.86 39830873.42 6820291.954 22087544.28 4357236.02 37392576.18 31358253.4 24859079.81 7048658.72 40883399.97 23637235.02 39975773.35 31978410.25 34975188.74 32157467.99 44080592.25 30972296.98 26363733.28 5661132.547 16606260.55 2171493.848 5123532.964 23903881.31 19559440.59 19061849.48 23351290.87 57927228.99 29427339.86 52120121.01 44538046.72 41104553.16 59944156.08 31235034.92 25520675.46 18426643.28 47493790.14 17963026.74 32575921.92 37355594.9 7338879.023 20105415.16 39048649.97 10697359.47 13927304.49 37540928.75 38810997.84 12442479.42 28678775.66 31914109.29 10505453.88 41582014.07 24046287.64 41080336.22 36594266.31 28979420.83 24226010.97 22649368.43 50254198.63 24335252.38 24614397.48 23677573.27 40025491.45 46638898.41 20342206.23 14390093.14 12647501.32 20221359.02 4890787.504 6570991.424 23820082.45 13364603.47 7119040.341 31452059.91 23941590.03 13086109.42 7773398.917 22084168.64 7923744.871 33654085.37 38466842.91 33442738.08 7991606.131 54327371.77 29204358.78 35754709.93 52325902.49 25736131.09 10116807.32 38034732.44 43630272.34 45360042.54 29430000.41 16673476.74 49582061.59 26937276.3 38157929.92 22159360.02 51199211.06 25403570.32 42189251.08 25237905.19 8549168.363 25441073.63 32615968.13 23218254.42 22170193 24620017.51 36645490.41 22725344.69 26000636.1 57689145.46 22078573.89 21215123.39 14487354.68 23095762.06 14091002.41 5407306.778 5773302.105 23176636 3627898.547 7382033.921 39304697.18 21870670.76 20662582.68 47750489.45 46191266.2 28119217.02 25175699.72 39424676.57 63642794.12 40646170.07 7223017.4 26212057.68 9435003.443 22150814.13 37311611.35 58106034.09 43739358.14 29805122.03 17348240.98 22125515.21 19737874.81 36329640.37 23011856.31 33920418.05 35164299.95 45327234.9 57291300.71 51770135.18 35364480.94 22686262.01 21324845.37 25567210.39 18914782.53 45183226.22 6496099.802 20147302.81 17801389.88 24114149.18 15498816.73 6810164.373 7664797.526 - - - - - 902.3521 56.8 4 902.5489_57.1 1057866.215 0 598238.0168 592879.8615 2127943.017 1638469.869 644557.3092 1441874.889 1310129.71 3389482.004 3075822.758 2592151.592 2818299.272 2677489.098 0 2524136.943 0 0 2617388.576 2647186.688 2544020.744 2563270.003 1365729.414 1895441.419 2956618.758 2646277.542 0 2872945.56 2781271.299 0 2298035.458 2744701.427 0 1508226.834 2082969.479 2675824.79 2924497.414 1656295.74 0 2128688.876 1842093.567 2891896.796 1958749.135 2874229.4 2428169.741 2705922.85 0 0 0 0 0 1586298.7 1128816.182 0 0 0 1585955.812 0 0 3608695.244 0 0 0 3492663.36 1903824.144 0 0 1871812.306 2615197.62 2076806.076 0 0 0 0 840351.7377 2694498.161 0 0 2428425.088 0 1684557.77 0 2643074.572 2796117.699 0 3520825.426 0 2163882.705 1988113.87 0 0 0 2215398.481 1950197.853 0 0 0 0 0 0 0 0 2474306.866 0 0 0 0 0 2225547.938 0 0 0 2212814.027 2161550.342 0 0 0 2291116.204 1801549.921 0 0 0 2840329.504 0 0 2598101.944 0 0 2076576.543 2706332.132 2058266.316 0 2652229.413 1285105.434 3769414.3 1411609.705 1997525.173 2133945.732 2845781.282 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 975976.7622 0 0 0 0 1602174.675 0 2053397.984 0 1138916.942 0 0 0 0 0 0 0 0 4902934.228 2379182.971 0 3098648.959 0 0 3249271.424 2032393.911 1838020.115 1547838.146 0 2425245.866 2038732.203 0 0 0 0 0 0 - - - - - 902.5489 57.1 4 902.8073_65.5 13328497.16 5077833.725 7607284.731 6483234.757 9968870.233 10429310.12 13104735.41 12451598.92 13611545.41 13311833.13 12400955.27 12806428.88 13769873.46 13282686.95 10852883.03 14382138.91 12728402.5 15407448.75 12122888.75 14653670.33 11744313.5 11751814.6 11921011.71 11456304.11 9930416.595 11705739.72 13611177.41 10893611.27 13353236.95 15768680.26 14353816.61 11076976.73 11069917.78 14062592.36 14767768.99 14171783.78 12345503.93 14200094.75 13917595.75 11963062.27 13413262.2 14758436.47 13159170.29 15259053.28 6924176.803 10099623.31 5842974.158 4907461.561 4983110.357 7042141.154 5208259.845 6978550.066 10993249.96 10117729.72 13245889.75 13819911.99 11461254.47 15042585.49 16469574.82 14267034.44 16257167.27 13763998.95 14169162.73 13023100.61 15542719.14 16838827.22 14978274.14 12098099.74 12730897.76 12478699.16 11568809.86 15661251.95 7665163.951 7617904.934 13239923.45 11387849.36 15213426.61 13421817.09 13185708.2 14029778.59 14408091.23 12171529.98 11929207.15 11184715.87 11962909.64 12268943.65 8558163.531 12696086.48 13749260.08 9936150.13 10463805.84 11996920.28 11456254.21 9302953.032 5961595.994 6055105.163 7199653.213 6471025.872 5838492.643 5017645.71 8889443.456 9194826.541 11392605.11 14713143.58 12496806.92 12316011.27 14146760.78 16437845.12 11985592.68 10377961.51 15449920.92 11515341.53 16780123.76 13182434.73 13852433.67 13265127.43 15416813.81 12469954.28 14305390.99 15754895.33 7691351.441 8119151.641 10553995.86 15927464.2 14928957.5 12543554.33 15483262.28 11605862.95 12240338.25 13100545.44 13867943.93 12961145.82 11419330.5 14334035.51 13044993.79 11704135.69 12540557.01 11095736.54 13226893.2 12506953.16 9886667.631 7741278.919 5788981.488 4582762.377 5692786.05 6013836.846 8007149.842 6406023.392 8179541.772 9440416.184 13874764.75 10392996.09 9190455.647 12019143.48 11063157.05 16700833.1 17140670.49 15008323.29 13009471.79 9987108.833 15734471.88 11844695.95 11701372.8 11802566.02 13574587.05 13066306.65 13015523.14 8885110.081 7978635.088 13389770.71 12836694.09 15202177.58 15044090.72 14787269.27 12116672.17 13268557.92 15260870.93 13437254 9505879.282 13246334.57 12575069.08 12690509.64 17269695.25 11043173.03 12558868.56 10204760.2 10507518.67 7106193.64 6949235.601 6505378.537 7570296.247 - - - - - 902.8073 65.5 4 903.3109_65.5 3559594.235 2447700.985 2544101.426 1845146.171 2870876.929 3301832.175 3276533.38 3160090.151 3547898.312 2782215.731 3348942.286 4416029.39 3308671.885 2902402.655 2681191.099 2926044.372 2641036.114 4573673.094 3613301.324 3395138.585 2279911.348 3173652.171 3031202.18 3562464.573 1931754.861 2331768.205 2591324.573 2054343.319 2616478.602 3144025.857 3177214.214 3251953.261 3764287.367 2554752.652 3280984.248 2463862.054 2207412.409 2302912.524 3837804.032 2440560.637 3297423.349 3539255.568 3264632.008 2687785.301 1952409.634 1744545.922 963813.9975 1647542.421 2437828.72 0 1914939.804 1596876.367 2365076.076 2295920.156 2970066.785 2604818.305 3075564.109 3494538.376 2915469.717 2934653.303 3867837.724 2793087.862 3307559.557 3794258.577 3729342.387 3586885.044 3413198.353 3323919.44 2460818.34 3206546.538 2344589.745 3023304.466 2047050.357 2016334.172 2768925.862 2612663.75 2776913.041 2777177.976 3042040.404 3029540.469 2990820.4 3203486.613 3234010.427 3195723.91 3329277.115 2336341.808 2832831.387 2757668.116 3319030.817 2952677.443 2357255.949 2745557.099 1873154.328 1949570.229 4733639.326 2783537.963 3565936.971 0 1026780.664 2817842.56 2320108.142 2013685.016 3782511.644 2929029.475 3233560.878 3921913.43 3478835.037 2962990.583 3662540.431 2568628.938 3427834.867 1878532.087 2799207.616 2926339.81 2790166.482 3077187.133 3753641.959 2965559.268 3215729.826 2873661.782 2379949.465 1889949.197 3103830.912 3395385.022 2872465.53 3116365.933 3669661.415 2784238.443 2389995.133 3081351.37 3089448.13 2944594.294 2562828.491 2442263.614 2420856.037 3539716.592 2444063.775 2636735.931 3338802.236 2721847.608 2039876.936 2131253.81 4697718.926 1461789.072 983785.6934 1903115.722 1561514.741 2225070.088 2702179.229 2748941.883 2867230.172 2608831.932 3168758.814 2817475.278 3510351.929 3449137.269 3366569.985 4349058.893 3509348.858 3760580.708 2557868.219 2665180.684 2848672.321 3829394.781 4009372.565 2806234.092 2813396.757 2893984.393 2391525.248 3875251.649 2492369.497 4737710.657 3120504.594 3479167.305 2175731.243 2607115.161 1941417.887 2392482.781 2156706.838 4041899.723 3030082.473 1959993.953 2927863.606 2601788.493 2704682.146 2068161.284 1771320.126 1733563.585 1324632.646 1684809.278 1504946.995 C07468;C10270 Candesartan;Marchantin A 2M+Na;2M+Na Multiple InChIKey=HTQMVQVXFRQIKW-UHFFFAOYSA-N;NA 903.3109 65.5 4;4 903.4282_51.6 2040222.973 8773056.83 7784497.302 0 0 1633378.131 1032821.665 2328211.217 1503666.991 2413501.498 2367078.535 1644405.809 1857639.762 1897971.873 2038132.279 2408684.556 1314652.889 2154133.4 2484846.346 1110654.235 1701440.117 1776000.722 1259173.211 1952420.061 0 2476528.878 1881176.727 946458.1686 1891582.241 0 663010.9706 1795832.264 1993457.634 2721664.595 2230161.913 0 0 1513484.284 1834279.668 2059501.013 978499.9039 1530919.811 5940315.262 1713037.022 340415.2665 1576925.662 6202600.024 6800942.64 3201176.46 8626809.256 6502981.604 5603766.02 1565843.731 975079.7845 1243588.782 1072543.95 2210018.62 2131773.425 2376623.958 1702432.73 1508075.218 2292688.47 2493112.349 2517680.707 1420059.843 1046963.852 1875950.498 1646166.477 1504147.387 1821786.596 2046126.295 1180837.806 1207690.047 1295144.158 1951289.154 1600730.727 2171108.25 1101928.282 1078563.765 2065435.32 1379086.558 2161454.348 924191.5823 726292.0697 1642058.537 1340503.88 1803736.298 1517276.206 1502589.833 980721.4934 1530509.513 1956570.036 906354.1222 0 4436768.581 3781809.334 6189098.656 4525540.541 4352245.028 3359605.142 0 0 1409517.365 1651142.832 1451650.121 977334.2842 1377568.718 1463590.548 0 0 2914833.482 0 2511995.067 1923667.704 2098735.817 2126202.442 2887583.941 2274340.438 1502675.592 2836342.42 0 0 0 0 2562389.958 2202472.006 769813.5787 0 0 274695.0957 1892542.945 1899083.91 0 1606453.389 0 2180272.524 1264803.103 1101539.998 3483870.038 1207793.593 1820280.659 1240246.961 7173805.902 3641733.422 7235249.106 4595233.642 3061651.452 6036097.378 751906.0555 0 1496134.642 0 1459408.454 1630535.424 1447078.883 1307627.08 838771.5332 4701947.028 0 1740409.554 1964964.379 4215353.973 0 0 0 1155217.908 1218615.437 622485.1338 1006571.837 7287815.307 2704213.598 1346167.344 0 1403719.026 1154011.719 0 1692172.095 1193598.396 0 2046917.103 1539244.264 807860.8345 1315132.389 1110352.098 3106728.535 1309215.011 1273888.217 4245902.102 3486911.165 3564678.241 0 C00528;C11221 Glycopeptide;Formylmethionyl-leucyl-phenylalanine methyl ester;FMLP OMe M+Na;2M+H Multiple NA;InChIKey=KFKWRHQBZQICHA-UHFFFAOYSA-N 903.4282 51.6 4;4 903.8599_65.3 1916015.033 0 1765119.206 1846024.151 5898716.714 4167989.378 3012015.124 3080596.477 3438500.968 3268804.294 2936324.286 1916754.064 3046258.22 2955491.957 3572471.537 3159967.194 3950148.426 3212013.393 2794915.969 3000950.461 2946459.448 3478357.443 3854335.39 3665615.097 5977886.631 5510023.761 3058302.437 2517927.918 3870636.859 3681096.487 3845265.341 3466077.503 2914253.454 3291555.808 3372727.614 3276432.366 3375308.621 3903385.304 3120234.982 3113427.862 4377820.737 3668316.585 3917542.869 4218496.111 5326281.562 5696764.282 5473087.326 1052793.668 0 3966286.882 3432174.318 3845743.524 4177645.512 4530349.67 3666091.257 3163535.961 3877970.501 3300024.483 3149580.839 2618764.013 8260909.108 3425587.433 4016354.07 2974983.607 2600827.802 4167803.641 3085722.405 3137318.716 2745133.282 2575401.38 3591411 2926289.273 4051176.224 3476262.051 3319507.899 0 3578914.544 3032781.222 2335057.7 0 3420338.818 3118875.811 2814837.286 3431703.355 3675326.271 3063077.422 3551563.658 3406572.971 3867864.162 3319648.672 3018023.655 3791502.958 4370665.272 4678164.99 3040199.397 3162504.634 2865913.414 3243626.509 2473522.642 2886230.942 3990242.755 4465156.04 0 3169646.407 3107360.091 3702366.141 4217741.746 3983758.663 0 2619125.542 3653282.966 3863290.442 5160944.155 2222525.917 0 3840748.883 3298449.32 3320465.456 3337429.611 4224557.402 4107498.192 4066627.497 4358106.121 3318872.404 2670300.083 2744647.68 3881587.735 4218993.338 3274312.128 3173104.69 4063286.477 2990209.653 2534239.574 2854968.262 3383640.172 4112569.537 3184593.428 3850798.624 3343806.983 5137601.336 3960037.592 4631950.149 1355807.87 1709053.196 0 0 0 2607013.347 2786177.99 3204651.545 2455935.158 2887352.046 4069168.001 3279333.128 3545965.93 3690588.624 2959541.161 4229196.337 3332183.141 1719847.594 4183441.356 3108032.033 4191398.761 3465386.636 3200160.3 3629813.749 3476954.657 2905543.037 3750532.082 4329730.855 4412061.485 5392903.45 3370636.723 3048472.734 3890750.443 4216028.579 4717763.793 3128840.9 4949046.047 3460896.978 4645154.207 2939480.372 3908308.247 3870562.66 3672834.376 3253412.727 3240973.204 707604.8134 0 0 0 - - - - - 903.8599 65.3 4 904.3498_55.7 7404701.707 7790405.427 8774612.559 4099644.095 14002507.97 13935016.55 13093521.91 13701415.83 11914859.47 15802284.18 16193859.87 14474408.34 13955251.99 15613435.29 11024368.24 15068009.21 9619641.295 8856751.94 13010414.8 14434059.07 13680814.18 19180674.07 5765904.039 13726253.2 12375370.81 13970058.03 13947225.97 12483150.7 16408786.46 10994941.95 12066091.46 14335864.26 11504550.84 9679106.695 8973225.529 14999307.14 11527778.82 16320877.77 12163551.57 15463093.26 15803610.21 11913051.56 18448869.89 13786050.6 10461697 11970654.18 3572024.518 7454533.535 4068809.906 3582515.08 6399091.655 5957097.304 5888028.762 10459994.36 13967088.52 9273365.821 10773485.08 16027249.14 15314233.79 11073569.05 14420756.16 11418468.95 18662322.7 11162892.99 11239006.74 12031942.28 9128188.54 13646974.99 12970690.21 13360403.74 13691874.93 12449373.79 7351132.256 8590130.645 15575284.13 17286784.26 13095919.63 12621484.02 13714570.59 14134635.43 14114569.63 16130100.84 15243873.06 17013277.92 16521131.61 14465278.43 15684975.63 14088406.29 13112890.79 15752166.19 14438831.45 12999977.48 9175227.369 13819609.73 5128797.185 3571047.012 2911596.394 2965541.178 5795589.247 4868813.375 6636959.546 7732617.244 13888904.96 15071439.72 11806248.76 14674894.69 13696286.32 12320335.7 16417808.24 9398708.514 16663163.59 13277617.68 17791124.37 15902296.72 13670008.11 14517095.5 14766167.42 15785339.44 10076295.41 15251318.04 5577036.295 8395799.892 9906351.308 13304982.83 15427627.44 14393447.78 10793805.39 9475971.622 20138631.3 13991476.06 17072667.44 12423041.58 15215446.38 14187138.41 17807906.4 10927123.68 12929933.7 13836380.15 16504989.94 12915808.4 10496662.36 12098220.07 4365799.351 5882799.78 6099154.544 5211202.056 8479238.07 6194679.242 4014825.575 8366389.205 14763522.01 11110504.14 10397911.19 12062099.19 9655270.68 12469814.18 15939996.23 13823017.4 11694979.25 9750066.036 18436228.43 19300649.29 13993232.88 16102239.89 15766067.34 13672468.67 15129231.69 5828296.25 5954632.077 16661385.1 16457503.74 15177425.1 9664006.081 14467912.72 13376509.06 17311940.79 14381740.02 12194524.9 18667689.24 12772993.47 16335019.65 15217074 13248901.66 12671788 17454705.47 11102996.05 8226291.49 7281067.477 6704468.75 5242281.894 6803513.882 - - - - - 904.3498 55.7 4 904.5455_56.7 0 0 0 0 2074299.94 0 1498626.548 2141516.64 0 3738271.365 2867942.627 2123968.156 2998985.762 3413472.672 2168961.518 1892385.368 0 0 2999502.16 2598833.525 2583341.29 3593232.749 0 0 1790278.591 0 0 3495211.195 3200544.999 3031200.577 2644925.984 3014689.71 1709807.179 1787950.958 2338564.214 2903721.896 3825468.606 3423945.285 2349815.418 0 2490646.906 3726606.682 3645047.323 3651286.288 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3446313.41 0 0 0 0 0 0 0 0 3002952.26 0 0 0 0 0 0 3134307.285 0 2506180.025 0 0 0 602050.1656 2391755.794 2582110.4 0 3777255.149 0 1410613.731 0 3510613.742 0 0 0 0 0 0 0 0 0 0 0 0 2666963.636 0 0 0 1493035.775 0 3752396.061 0 0 0 0 3055019.66 0 0 0 0 1687373.153 0 0 0 1459794.158 0 0 2746746.411 0 0 2749608.275 0 0 0 0 2737115.302 3164964.327 0 3183759.726 2062408.262 4153826.154 0 0 0 946869.3486 0 0 0 0 0 0 0 2295396.75 0 0 0 2511526.326 0 0 0 0 0 0 2361137.629 0 0 0 0 0 0 0 0 0 0 0 2142665.243 0 2315812.766 0 0 4863188.27 2822720.488 0 0 0 3069256.481 2945546.474 0 0 0 0 0 0 C09233;C11984 Psychotridine;Avermectin A1a M+ACN+H;M+NH4 Multiple NA;NA 904.5455 56.7 4;4 904.862_65 0 0 0 0 2331455.7 2402123.829 0 0 0 0 0 0 0 0 0 0 3275718.559 0 0 0 0 0 0 0 0 2441509.508 0 0 0 0 0 0 0 1835651.428 0 0 0 2236810.262 0 0 0 1725582.653 0 0 0 2139789.303 0 0 9899069.171 0 1333833.056 3136257.737 4576362.758 2437918.002 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1930009.291 2893674.784 0 7465030.584 0 0 0 0 0 0 0 0 0 0 0 5035311.868 0 0 3958136.215 0 0 2974448.415 775549.2518 1043820.528 6760028.573 0 0 0 1372493.149 1881935.267 0 0 0 2028852.758 0 0 0 0 3852507.707 0 0 0 2807258.485 0 1117112.718 0 0 0 2615647.068 3730607.533 0 0 0 0 0 2042768.58 0 0 0 0 0 0 0 0 0 0 0 0 1758745.934 2333601.002 0 0 857719.3057 0 0 0 6706930.617 1823678.404 0 0 6918855.238 0 0 0 0 0 0 0 0 0 1892532.157 0 0 3834948.902 0 0 1933700.838 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2315574.671 872252.3461 2019068.553 0 0 0 0 - - - - - 904.862 65 4 904.9066_65 2600678.382 0 1796393.802 2400084.428 0 0 0 4066926.017 3419490.53 2286440.087 2751530.513 2368843.525 0 1814803.268 3662640.259 5600221.681 0 0 2745096.152 2020757.695 2691129.652 2404720.298 3112072.112 0 3742959.939 3179797.258 0 3913662.473 2741253.826 0 2112998.134 1436411.483 0 0 3278789.336 3168580.875 2405474.623 0 2044633.334 0 2801756.518 0 2994741.094 2813684.488 4027657.684 1669585.974 1446264.313 1698244.339 0 0 0 0 0 0 0 3296439.38 0 3243846.586 0 2972730.217 0 0 0 0 0 0 0 2851736.45 2218386.32 2034989.941 0 0 0 0 2186773.165 0 0 0 0 3727761.131 0 0 0 0 0 4318737.128 0 0 0 0 0 0 0 0 0 0 0 0 3773807.456 0 0 0 2076109.008 0 0 0 0 0 4471416.361 0 0 2307142.464 0 2992571.714 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3501439.697 0 0 0 2399165.248 0 0 0 0 0 0 0 0 0 1597892.434 0 0 0 2021611.198 0 2783335.455 0 0 0 0 2266326.336 0 2362234.648 0 0 0 0 0 0 0 0 0 0 0 3229346.657 2695903.226 3271250.567 0 3131567.351 0 1643096.708 0 0 0 2787269.141 0 0 0 884154.6809 2575750.471 0 1881740.644 - - - - - 904.9066 65 4 905.4258_51.6 1821696.938 0 6475586.034 3872773.915 1443373.913 4097787.358 0 1786598.042 866847.8957 1677148.734 2571375.258 1025212.687 720903.2411 1034692.434 1240186.039 1518207.082 1922176.021 1082777.08 1680717.519 1278068.012 179109.5322 2005837.479 537768.2184 1654516.243 0 883519.8819 1174047.335 1334346.002 0 1075632.106 1389373.75 2866271.583 533463.1251 756878.3885 0 0 0 694545.3646 1334487.797 1592872.689 741670.7604 6508201.956 5408172.755 1560015.603 0 0 2136441.537 3492526.837 2439762.264 4851050.008 3767721.518 0 0 1836767.031 0 1464576.027 1141532.024 0 1981491.445 877152.6685 2221207.275 2190172.256 920938.1783 2123100.826 2872720.402 0 1277911.617 1868421.112 1045266.642 1426996.132 1945088.822 1790872.324 0 0 1347524.031 1257591.8 1510529.362 0 1755045.972 2481887.269 0 2088260.026 0 6878497.162 1048202.736 3755780.975 1516152.593 1314921.909 2024760.7 0 2086238.908 1799970.132 1172098.858 958551.9718 2562037.336 2969182.783 4409768.957 4046057.057 4411974.623 4031395.193 477023.3869 320205.7274 873533.2207 774283.2855 897240.8412 1090306.845 0 719334.5129 5691729.779 0 1391288.396 3731439.986 2627642.119 1083568.648 1052521.818 1779364.522 1560846.322 1258138.688 4053892.139 2071540.574 0 0 1182837.076 0 2817958.231 1256003.677 1070899.37 1332360.267 0 2056163.907 2641352.356 1643359.931 0 0 0 1231966.768 1265793.764 1224362.099 633587.816 0 1087762.61 916729.4454 1869156.941 2431203.884 2540760.508 1937987.984 2698598.642 1655326.078 759583.1734 0 1413971.11 0 485407.3972 2704906.29 1405893.913 1413796.806 0 0 837611.8 0 846758.239 1070872.985 0 0 0 1455532.027 2056780.799 0 0 3031225.809 1687892.746 1189795.553 0 1410026.493 0 0 2918907.955 1519876.279 0 2077045.335 1145087.56 3393763.45 1515744.837 0 0 798620.9008 1065270.848 0 2352828.388 1715920.992 1277988.479 C17439 Dihydrogeranylgeranyl diphosphate 2M+H Unique NA 905.4258 51.6 4 905.8658_65.3 3096333.209 5504711.811 2963143.819 3003566.244 2035312.03 1015998.169 2078575.62 1159686.152 3444455.723 1996020.683 3509872.56 2725707.69 2280678.438 2665928.116 1652622.829 670888.5134 1249160.55 0 1654276.093 3485979.345 6234373.591 1379514.898 2002938.919 1511268.275 1509243.455 1006408.259 1134032.885 5875245.482 3140842.012 2152872.075 2060248.638 3449948.968 1854225.014 3811025.235 2429090.102 2858144.171 3169023.426 1817630.568 2317290.273 1525816.262 3010005.401 1485987.298 3361166.247 1451970.475 1788041.553 2212572.782 1614155.419 1962235.316 10697434.21 968484.2904 1649163.032 1562502.768 2441573.419 1822180.791 8768341.407 3444401.744 2336344.585 2619343.214 0 2856141.49 2203070.984 2463727.481 1450215.244 1378228.398 2903560.61 2618744.244 2588716.417 2496098.165 1978377.072 1823393.15 1351837.808 2394830.644 1704444.221 1699862.313 6741464.954 2400811.699 0 2626937.437 1970196.054 1219746.289 2335180.285 1707841.325 2660063.283 2669163.022 6601711.128 2787390.431 2001855.951 550671.3008 0 2272015.88 2332865.461 2136824.099 2369748.53 2089075.938 1087685.847 1259501.34 0 0 1500280.027 1570863.673 1901521.293 1677874.515 2221752.706 5155553.195 2198756.838 2159541.319 0 4162928.944 2280587.697 2199169.44 0 3126009.11 0 2859586.106 2634092.896 2240190.616 0 5314675.408 2403720.509 2366188.99 2039808.992 1806707.731 2062648.836 0 1592637.647 2216424.684 0 0 1895187.954 2036836.137 2520785.4 2030299.37 0 1813284.608 2058795.086 2153150.079 2240935.93 1968371.633 2296609.776 1754054.917 2215814.289 1639742.546 1846189.993 2031450.876 1965163.858 0 459736.0754 2003666.158 1435514.045 1643113.609 1642959.388 1452692.365 3161150.981 854375.3773 2714699.359 1490151.958 4978518.104 2884038.337 7070075.739 3794780.422 1546519.779 1889984.567 2204586.095 0 8289844.975 0 2079619.164 1088712.581 1357449.165 0 3420603.214 4104781.617 2256700.879 4580681.105 3132493.947 1996897.464 2965181.961 3611663.161 3602327.703 3057657.848 3194809.442 2281067.817 0 3756259.811 4362683.569 1055760.668 1314003.939 2026350.71 4350055.37 0 0 - - - - - 905.8658 65.3 4 906.3476_55.5 0 0 0 0 0 0 0 0 0 17501506.42 0 0 3373905.226 0 0 0 0 0 0 8381772.404 0 5468231.73 2230567.342 0 0 0 0 0 0 0 0 0 0 3053692.04 0 0 0 0 0 0 0 0 8738576.435 0 0 0 0 0 0 0 2054576.655 0 3238493.935 3479676.293 0 0 4628699.711 0 0 0 0 0 5367528.969 0 0 0 0 0 0 3358618.421 0 0 0 0 0 0 0 0 0 4666178.003 16952950.53 0 0 0 0 0 0 10392792.78 0 0 0 0 0 0 0 0 0 0 0 4354794.867 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14408022.17 4835222.343 0 2522874.32 0 0 0 0 0 0 0 0 0 0 0 0 0 4370550.152 0 3179691.217 3336556.942 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2829386.397 0 0 0 0 0 0 0 0 0 0 0 4504560.548 0 11580510.03 0 0 0 4689366.19 0 0 0 0 C02463;C18824 Precorrin 2;Dihydrosirohydrochlorin;Landomycin J M+ACN+H;M+ACN+Na Multiple NA;NA 906.3476 55.5 4;4 906.3895_55.7 6896222.999 7237120.745 6733119.713 6625743.573 10401579.24 7825176.067 9132653.898 9604497.084 13069127.77 14274948.06 13550818.51 8540853.045 4000115.117 4372874.133 11838369.21 14625973.66 9239864.259 12022370.33 14514561.95 9649597.672 12219235.26 5143286.932 4872440.056 9665444.581 7277796.262 9140561.687 12001757.82 12281393.09 10505331.68 14119970.06 12524636.77 10320568.89 10327311.36 7046620.347 12923195.19 12736690.66 9680397.807 11081677.1 11453436.27 10606992.87 9582146.788 11215296.44 11253288.32 11625916.54 9200916.032 11122580.91 4203224.571 5841819.67 6083693.929 5213679.317 2813770.526 6726154.151 5343528.653 5749565.535 13937078.38 10566384.13 7083413.818 10626295.96 13573038.63 13057221.73 10365334.57 14407881.66 9141470.875 10019915.52 10732715.99 9909774.735 12614489.46 9373503.206 13136762.29 4157406.39 10480563.53 9260027.326 7628011.512 6850129.832 8787093.262 14610207.4 10568769.6 10299466.15 13129045.36 7426296.388 11223220.91 10565460.42 8273443.096 14017397.5 13806097.3 11150095.17 13339346.52 10375804.65 10553840.63 14335768.09 11943860.29 8601304.426 9364835.272 11955843.27 3854826.275 3439354.293 2283816.019 3305650.998 6325495.765 3202505.399 5244060.629 3936668.339 13944272.41 10509892.95 9983439.16 8266562.604 11893205.51 11235626.36 9797530.86 7800195.193 11545911.02 8839358.11 12528252.37 9551186.208 10280079.32 11085159.17 13289297.02 13635493.81 13298814.35 13303003.81 7515635.085 8648233.062 8597177.089 11037028.64 12908883.87 13539249.73 13292173.63 10591396.58 15752091.72 12501970.82 8339768.7 13371150.28 7825480.601 12674222.22 12053601.22 8086302.065 9450481.956 9868076.209 11050685.89 11128352.87 7036569.412 8547132.476 4219511.116 4906061.944 3913055.673 4894565.122 3686075.361 6349141.43 3707431.322 3180025.073 11352220.17 10663764.72 6229882.525 11899636.85 12947626.67 10047625.55 13095975.05 10244548.84 8858897.199 11447487.99 15095310.68 15887439.39 10505456.78 12682356.96 12938428.34 9986510.558 10777245.22 6859368.491 3917467.552 15071308.47 10438068.03 13210819.62 8132216.27 12674959.75 12145082.81 16168108.4 12162395.44 11476431.22 11634347.94 8397563.82 7051499.357 12342951.31 11413902.97 8114315.96 9487801.213 10996288.38 6651997.375 6565304.829 5107429.225 3848084.603 8748309.268 - - - - - 906.3895 55.7 4 906.5529_55.5 0 0 0 0 0 0 0 0 0 0 0 0 0 3833623.189 2060409.436 3469365.392 0 0 0 0 0 0 1517066.67 0 0 0 0 0 0 0 3377097.491 2851555.02 0 0 0 0 4611336.769 0 0 3214603.01 0 0 0 0 4238067.489 4215754.576 0 2355001.422 0 2297910.187 1666195.689 4872153.893 1638039.075 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 952255.7521 943092.101 0 0 0 0 0 0 0 0 0 0 0 4141959.042 0 0 0 0 0 0 2427813.56 1837954.302 2537112.055 3509395.925 0 3095925.639 0 5184106.362 802435.0936 1071042.746 0 0 0 0 0 4457258.392 0 0 0 0 0 0 0 0 0 0 0 0 2443592.639 843065.56 0 0 0 2618554.974 0 0 4308426.412 0 0 0 0 0 3874867.87 4290971.549 0 0 3544373.726 0 0 0 3543890.213 886840.8959 0 0 0 3683337.617 985719.2677 0 0 0 0 0 2495158.63 0 2646048.318 0 0 0 5057243.84 0 0 0 0 1777414.437 0 834628.6546 361336.1259 0 0 0 0 0 0 0 0 3173954.941 0 0 0 0 0 3329417.979 0 2090379.734 0 0 0 0 945579.4303 - - - - - 906.5529 55.5 4 906.5712_57 0 0 0 0 0 2446452.416 0 0 0 0 0 0 3220485.614 0 3048029.7 0 0 0 2142136.828 0 4969828.963 5596088.05 0 4435754.551 0 0 0 0 4672177.033 0 4816761.759 4484125.793 0 2874328.62 4228457.647 0 0 4822647.89 0 0 4289351.406 3378788.559 0 4912423.648 4569989.452 4892131.076 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2679556.731 0 0 0 0 4282673.085 4307283.981 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4230636.146 0 0 0 2821781.484 0 0 0 0 0 0 0 0 3508944.545 0 0 0 0 0 0 0 0 0 0 5712859.875 0 0 0 0 0 0 0 0 4286369.169 4235327.396 0 0 0 0 4235653.792 0 0 0 3947660.959 4559785.231 0 0 3138810.535 0 0 3224892.433 1999125.832 3655285.829 0 0 0 0 0 0 0 0 4341381.62 0 0 3264828.935 4287610.982 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4168791.46 4469132.819 0 0 4819760.249 0 0 3936483.545 0 4491162.73 5686369.851 0 0 3484958.027 0 2909762.683 0 0 0 0 - - - - - 906.5712 57 4 906.6081_68.8 0 0 0 0 0 0 0 2874624.812 1632856.654 0 0 0 0 0 0 0 0 1587462.683 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2588299.853 982414.2659 2734364.055 1013262.591 990103.1889 0 1056199.504 0 0 0 2921008.574 959905.0754 995708.2685 0 0 3500371.278 1098802.701 2861213.471 0 0 0 0 1811250.318 1837270.255 949674.4889 1121251.521 2135766.969 1052058.736 0 0 4262111.848 0 1678952.388 0 893622.1095 0 910434.5772 887096.8372 0 0 0 0 0 0 0 0 0 0 0 2025462.637 1954907.235 4294205.627 929888.2835 1001585.068 0 0 1770230.753 938848.026 1132972.068 0 0 2250700.798 979145.4528 987963.4326 1987855.703 1079918.143 2790323.774 0 0 968634.4586 791199.0078 0 1995608.964 0 0 0 0 0 0 811411.3217 0 0 4558240.072 972771.4869 0 0 0 0 0 0 0 0 0 0 0 0 0 639282.6084 651231.6157 0 0 0 0 0 0 0 3256769.152 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 701779.7652 0 0 0 0 0 0 0 0 C05798 Bacteriopheophytin;Bacteriopheophytin a M+NH4 Unique NA 906.6081 68.8 4 906.8243_65.6 38786115.15 33941680.87 32651411.31 32405792.44 49785117.19 46997908.3 52388906.06 42696910.75 42316615.13 42097988.08 41258299.2 48383970.73 39897046.85 41541267.41 43969425.38 42056049.49 42029483.76 49063664.61 45433810.67 51129360.01 44653814.58 47854748.98 50679422.25 52473068.15 45088603.82 48934419.63 48187979.21 43441956.04 43006878.68 48989593.42 44142652.01 47930747.11 41072917.49 47051200.67 45362426.51 47548941.69 44800235.73 45424567.67 47487061.06 48470508.79 48564925.54 46707129.48 40925887.47 48622289.67 47117248.38 44164634.94 29527827.88 29620437.75 27556349.99 34593794.46 34341927.69 35493159.97 50409423.33 50560069.84 52718379.01 49549146.11 45975819.28 51749153.25 49718922.82 46856951.79 54684050.72 50617509.45 55013238.87 43859616.74 50889620.27 49783043.22 43116232.15 48108549.11 41532938.59 44211882.32 47934333.13 43779625.5 42270886.6 41806557.84 42373831.36 43708305.55 44930770.29 42428408.83 43596326.34 47435338.33 44065749.65 46626501.06 45999363.8 42189874.57 45446287.39 36374935.42 43251815.77 40645495.51 46749349.61 44650742.99 44600353.2 42238548.37 41085013.81 40590295.35 29516445.14 29555324.99 30458893.44 30482651.41 30916093.27 30234491.97 45218596.03 46409176.22 47616313.67 50102243.9 43399156.36 49705275.55 48044880.37 47446312.01 46473454.56 39458317.45 44509197.31 50999906.22 49957195.91 46323541.04 44714875.32 45444145.11 46371394 48379222.48 42229831.51 50804605.29 44729405.23 46696087.66 49156644.9 49523394.37 44522813.38 42324700.27 53295695.17 45606603.07 40954889.66 40642809.34 45082243.02 45433789.14 39591082.89 43889005.77 41930044.48 47160244.4 40467006.46 43581096.81 44698188.05 44221057.92 45435843.89 42941221.27 29984282.97 27352339.42 29449515.84 31184043.85 36027511.52 33931208.9 42355210.5 42975836.7 45577420.61 48933726.5 45783419.5 45850701.56 43432934.64 46106191.39 50182595.19 50449700.64 48793015.55 43330680.35 44039626.72 43065157.36 42696747.94 46576115.17 45946712.29 46118989.22 45934974.87 44232019.45 42332297.46 43001221.31 44235774.19 54490823.14 50461792.07 45103129.17 45866379.68 42831911.63 48860217.49 48600156.12 31073135 44672306.9 48478770.54 42368352.57 50369216.27 45779396.4 39173265.55 44033279.92 44102891.22 33552293.12 32289512.46 33819230.52 38275064.34 - - - - - 906.8243 65.6 4 907.3278_65.5 6257001.392 11367521.32 7089726.625 7129231.099 8887676.065 6388157.506 8502643.269 8174728.327 6531229.328 10850138.63 9319322.457 8329423.08 7302661.022 11972680.11 12767204.34 7343778.179 6280779.808 7686422.378 8487936.119 9106523.536 12165208.27 7899395.322 8677687.292 7777894.043 7534226.291 5945840.488 9108297.769 8052963.748 7288589.876 10782350.43 12160235.32 11058551.57 7217654.54 7445170.248 9665154.325 8721651.441 7751535.337 7970503.546 11789143.01 6771970.162 12801575.72 6327003.98 6998826.059 13953910.44 9065195.512 5207290.218 6744362.689 6776215.852 7891177.162 6036872.521 7407744.584 4541094.518 9595905.276 9684483.306 9879556.114 9705763.184 7659555.736 11208736.09 10990696.06 10421454.65 10789368.59 10212561.4 12058081.24 7746787.389 10123793.19 11449735.04 8413580.014 8444599.728 8824094.297 12148290.63 7231495.589 7881613.865 7115494.702 8160681.687 11192130.47 9123076.068 9616622.312 7327936.228 8581330.388 9981608.883 11967940.59 9066113.476 8102846.69 9143713.714 7965577.478 5780850.42 8164272.324 6900572.227 9222276.115 7105936.753 8158614.575 7455471.825 5987712.403 6257584.272 10444671.59 5686025.434 4268301.202 7379749.596 5333497.295 7527735.62 6542586.631 7684387.825 9626532.301 8695690.203 7170825.187 8696021.594 8241715.009 12646875.59 9947724.62 5672239.348 8788584.075 10070371.94 9918472.488 9490308.258 12776762.38 11890018.42 7764493.912 8717164.767 6684062.536 13389207.83 8127334.805 8609451.365 8642885.788 10370425.13 7372968.039 8131490.982 12465638.67 7129704.411 6337647.37 6457919.783 6772006.879 10567664.8 8516615.606 10281075.05 8737182.461 8558574.238 5114777.548 9315645.83 8223269.674 7409725.565 7961859.367 8457148.801 10262173.27 4967686.39 6950031.765 6778759.158 8565095.279 6453189.581 8664600.671 8265605.676 7907282.625 9979967.589 10352110.73 7477584.83 6723714.641 8086889.755 11032496.3 9801458.38 14220345.52 8405643.952 7630851.247 8970188.27 7172908.642 8556573.117 11199939.39 11060277.89 9670436.964 8219152.851 7898128.584 9159770.181 7717726.083 11872677.1 11287676.31 8246675.109 7419832.859 7268065.571 8884466.792 10628466.47 7598423.343 8038385.316 7930311.722 7291159.97 10100737.04 9995546.137 6298446.115 11967718.93 7296464.945 3730307.412 6679646.518 7257743.139 4282817.818 C02822;C12411 Cortisol 21-sulfate;Urdamycin F 2M+Na;M+2Na-H Multiple NA;NA 907.3278 65.5 4;4 907.4221_51.6 0 4216931.124 4424186.282 1773502.214 0 0 596014.2068 1201963.552 0 978652.1083 816124.7162 551847.5852 662054.5899 0 705265.069 1368270.725 763127.7988 815270.3091 165391.7251 441414.7149 0 433921.4832 0 1920967.428 0 0 457978.3978 0 3247394.64 0 0 659570.0695 855470.3147 0 0 0 0 1856971.991 0 511099.0187 763205.86 0 0 0 0 0 2827054.477 2960161.129 2385647.611 0 3769997.064 6438805.702 0 0 0 0 1786469.602 1370919.916 1806001.06 0 0 1279680.499 1249569.229 0 1571442.707 0 0 0 1249079.948 0 761679.4507 1335661.591 0 0 510462.415 0 1732080.855 0 0 0 852647.579 630709.1635 0 760945.5303 575506.1142 0 2169675.676 730025.1999 0 781183.3865 997098.8489 305453.5346 0 0 4246214.449 3591020.954 2814001.47 1170558.283 1593147.463 1826770.712 0 0 0 0 0 0 1385657.751 0 0 0 1376614.832 1001169.236 0 0 6484183.162 0 1004733.565 1133386.321 0 0 0 0 0 0 1128676.756 951876.8468 0 0 0 0 0 787888.7084 0 0 957537.7245 0 1178031.065 0 0 0 846932.06 0 1863965.471 1278845.332 1955660.733 3811038.934 3902859.303 2363861.174 0 0 0 0 0 0 0 798154.4774 0 0 0 2514498.216 0 0 0 0 0 0 0 0 0 726083.383 0 0 0 0 0 0 994270.7112 0 0 181466.7583 0 0 0 0 1329196.487 0 0 2480773.292 2420285.273 4646820.726 0 - - - - - 907.4221 51.6 4 907.8254_65.6 5219464.36 4960373.021 4756252.63 4934205.454 6382393.746 6088941.078 6784279.383 5890845.928 5952669.441 5899341.819 10561107.99 6358170.778 5676399.788 10350720.7 9023214.352 5880828.289 5875837.418 6703737.218 6230235.85 6979558.168 6174811.283 6467626.792 6550535.978 6822118.597 6060285.341 6484721.562 6604031.758 5997305.667 6043574.747 6771750.07 9001114.609 6520188.199 5865823.839 6270533.32 6194624.559 6472391.388 6168699.72 6339630.327 6524956.641 6622177.563 6227745.969 6344803.884 5746739.277 6191608.199 6273086.233 5923505.173 4775410.156 4930488.903 4531374.334 4543434.968 4564641.926 4794903.127 7276023.095 6972505.393 7692345.031 7058010.305 6073076.477 7378163.013 7166151.75 6653437.015 8294971.384 7111564.169 7766120.403 7860359.959 7506074.469 12110936.81 6189925.75 6821633.279 6109885.394 6312229.859 6772046.691 10432454.42 5848455.807 5956458.484 6032571.116 6052998.429 6373136.724 6030925.347 5826390.098 6651349.134 6247492.139 6487191.206 6345184.123 5856052.154 6155322.029 4649564.954 6148508.344 5711232.516 6481689.443 6168532.092 6328592.692 5899034.884 5682705.739 5663255.497 3586000.232 3748631.718 3892048.598 3030508.222 2995109.194 3066829.013 7008469.583 6952176.781 8230473.252 7734297.247 6690704.362 8170066.965 7933545.962 7709023.83 7229460.588 4870618.406 6180733.824 8394174.267 7490555.164 6812411.865 6423546.53 6399225.698 7418681.596 7403559.175 6446584.436 7992662.796 7118785.955 6957378.105 8220219.275 8674174.772 6652715.55 6051439.728 8857551.181 6805367.74 5848972.458 5231997.658 6354939.02 6532412.085 5093271.991 6043226.538 5580184.679 6677371.074 5382856.364 6301440.515 6825311.468 5667979.143 6434023.514 6302521.102 2131716.951 1458592.944 1804933.539 3139889.741 3987634.009 4043851.839 5747532.007 5454472.192 6756769.054 6726774.864 6404808.11 6748544.714 5994831.586 6824897.581 7916172.09 7426536.73 7616143.574 6012681.882 6412096.628 5408853.694 5401603.942 6751686.535 7038916.384 6916817.213 6350548.542 6386605.897 5795842.284 5857704.127 9991154.756 9284295.778 8107754.762 6626019.123 6429246.116 6168848.041 7756709.047 8239048.016 6763097.217 6601321.873 7513653.077 6284646.609 8678437.853 7276702.671 5690240.857 6412624.807 6573218.712 3906651.695 3210155.821 3896638.085 4819772.139 - - - - - 907.8254 65.6 4 908.3873_55.6 1263612.317 4553363.592 6673106.93 6652347.01 7136299.634 10542686.1 5837943.636 9570211.301 3531175.447 9347589.319 8242267.69 6827213.864 5782670.271 8421699.145 10617294.86 12116388.16 7825580.668 8043049.595 6254371.388 9262117.164 4827886.978 13445035.88 5430135.869 5380109.947 4405734.902 4296070.564 7718404.735 6032305.524 5790831.437 9285957.44 9952395.075 8323356.44 7199706.49 10460383.16 8879932.517 11366549.61 7337215.217 10306753.69 8791578.1 6458423.259 12342122.25 13095231.09 8786850.071 13082969.09 7518795.405 5609478.474 5193160.256 1539463.804 2267367.559 4339734.855 5148600.019 3785744.269 6816165.275 3642263.306 9956219.258 6027064.061 7567317.26 5572601.764 10013237.24 8972203.809 12270744.21 10288577.99 9281609.282 10410354.51 8586509.954 8061573.379 5121885.912 11038377.18 6817027.326 5776941.655 9585168.683 7694406.953 2240318.059 3087305.283 5810421.846 8985626.728 13153665.35 11131583.41 7271399.343 9657610.855 9159170.942 9955482.966 8683734.873 10516603.57 12711067.32 4470944.058 8713513.231 10426645.66 8398931.586 3550235.988 7260294.548 10588149.96 3926332.408 5099504.895 2961642.155 4474507.485 4150603.461 2691021.079 2102730.685 3022148.173 1951171.334 3939723.258 9486775.9 3616639.51 11303850.85 8407337.354 12107520.46 7269506.045 6152388.335 8326004.651 10668002.57 10139809.64 13383301.57 11368511.3 8195303.623 11420863.3 9473233.095 9730206.711 9566756.922 10300826.54 6969737.039 4891170.811 8121365.823 11616450.64 9231364.726 9822676.381 8947772.337 5368821.823 7819266.854 4910309.323 10290731.09 10621913.68 10337594.87 5833646.968 5379173.353 9227616.341 6452648.765 6382995.036 9520125.68 8681421.609 7357433.814 5834253.608 3116565.627 3132050.595 4379611.152 4027795.26 5719614.649 3673835.659 4862546.755 3748733.552 4110314.923 4913689.985 7977499.391 8604175.333 10354370.18 11541000.19 8942126.906 11048226.55 6332862.402 8006910.706 7744980.459 9913580.396 3994615.216 8437207.176 10554769.54 11155944.12 8407709.772 7249130.012 3551789.162 12033128.51 8877448.766 11671225.55 5212036.816 7341104.226 8981907.74 15299534.69 5381146.539 4780202.118 9289813.889 5142907.633 10331253.01 5254316.381 11453500.14 8180843.933 8479987.626 7072035.662 4597136.285 4764532.4 4220129.236 5763031.877 5943824.163 - - - - - 908.3873 55.6 4 908.568_57.3 0 0 0 0 5795889.18 4659368.842 0 2817873.992 2696017.179 2960367.176 2457773.709 2169393.956 1492688.499 3858786.83 1619535.265 3262070.104 2170130.136 2601113.025 3057440.988 1171659.548 2819635.381 4825130.761 1906067.007 2752104.683 2942161.841 4424347.672 0 0 4865866.059 2586859.257 4000632.833 2137993.543 3570476.418 3417430.023 3797213.402 2695826.87 3856079.727 2053169.094 2624928.278 2303908.832 3489273.249 4328550.943 4394923.799 4179901.755 4976743.247 3919481.076 0 0 0 0 5077861.824 0 0 0 0 0 0 0 1803894.265 0 0 2767543.439 3820734.734 3254989.406 2108821.397 0 0 2253383.501 0 2606062.342 0 3876398.271 4666250.711 0 2547067.874 2345032.507 0 0 3884857.479 0 0 0 3952968.244 2860649.439 0 632216.1781 0 3277019.973 3440491.049 5106823.484 2236658.007 2401641.938 4161548.858 3435937.796 0 0 0 0 0 0 0 0 0 0 2936717.025 3784320.124 0 5335752.022 4066095.918 0 4660814.224 0 4076789.784 2570609.95 0 0 0 0 1720315.88 3478463.043 0 0 3234359.136 2179526.798 1870700.953 3547292.466 0 4109869.77 2791603.697 3372184.428 3347322.28 2909989.821 4077774.684 0 2011134.567 2194904.683 2760583.335 3160541.501 0 4737272.611 3238746.422 2775560.602 0 2765108.943 1561634.91 0 0 0 0 0 2879770.192 0 0 0 2521877.306 3049876.573 0 2985892.346 2511144.237 0 2962684.009 3542457.269 9813795.797 3012494.909 5344722.12 2470577.427 0 0 0 3458322.25 2970331.65 0 0 2603807.733 3417206.843 3830473.058 2387256.794 2134285.653 4240629.837 0 2927837.381 2573999.701 2873439.598 2394546.487 2540774.476 2453427.844 2558647.328 0 0 0 0 - - - - - 908.568 57.3 4 908.6506_26.5 0 0 0 0 0 0 5465908.282 7651078.797 10414932.82 8974025.552 8374992.114 8915069.656 13012781.98 11659009.35 10398231.5 11285899.53 8946986.867 7131506.367 13096959.83 9599507.618 6449991.261 10969992.76 0 11741000.2 0 0 7310382.776 20640621.6 5664814.51 0 19405455.83 5151153.838 0 8561245.137 13040828.63 0 8185456.785 6502156.991 6550614.564 13486443.28 9816813.519 7880712.377 8248282.156 7464713.897 0 0 0 0 0 0 0 0 0 0 13381231.03 6137123.324 0 0 10763882.49 5820212.527 10668271.96 4718179.503 8627029.295 8753500.093 7182402.441 13010061.25 11548044.56 10044726.07 9037297.398 5433972.051 19317577.78 11521954 0 0 9466175.438 16653614.23 12330752.29 6296208.05 10593563.15 6124922.743 9914953.995 10397956.28 17651504.73 11733838.4 9270067.76 9328618.442 9008447.827 9950258.111 7935130.051 7716116.59 5929061.738 6777301.624 0 0 0 0 0 0 0 0 0 0 10067633.61 9736551.208 6131934.849 6654216.871 11340670.68 21585179.19 21760196.31 10133994.63 7734406.031 4234533.632 8652679.305 11755940.1 13353811.62 9040811.098 8703781.473 11282168.16 8498161.537 10611459.88 0 0 8281884.012 8136786.334 8994259.009 7476551.046 6373959.577 7916022.076 12802291.93 9423061.252 12133951.79 8117614.703 16291959.44 13803524.64 5949326.373 8781797.637 6988040.132 7713325.363 11071661.25 11336245.06 0 0 0 0 0 0 0 0 0 0 8702307.485 7973980.892 4934876.76 5903700.617 10287124.84 5762744.434 0 0 12815824.39 6467246.593 8238962.574 6530787.69 0 7705737.303 12300768.79 9949907.683 17266045.56 0 0 12204047.79 8670962.649 16220262.49 8211176.583 12981501.88 8263331.302 14952797.49 7999246.218 20727044.24 12144623.33 11965214.26 10386715.23 12810229.95 8390969.91 8823230.012 4734030.051 0 0 0 0 0 0 - - - - - 908.6506 26.5 4 908.7361_59.7 0 0 0 0 2025877.386 0 613359.8849 785998.5062 0 1686846.691 1274518.03 1489297.567 0 965574.9845 0 0 0 0 1145617.8 1355152.641 1382751.531 2148867.654 1248664.04 0 0 0 0 2420169.572 819445.3882 2775089.916 0 936541.5064 0 0 2798322.024 1033999.605 1055304.161 0 0 0 0 0 685212.5665 803398.084 2413672.939 0 0 0 0 1051065.317 0 0 0 0 2311284.333 2853476.947 880100.9874 0 0 2470024.872 3559819.71 0 0 1371127.345 0 0 1204597.113 0 1427034.254 3284864.586 0 0 0 0 0 354652.4325 0 0 2696991.289 0 0 0 0 3585786.558 0 1650791.295 0 0 0 0 0 0 0 0 2196351.216 0 0 0 0 0 0 0 2359148.178 0 0 0 0 0 0 0 0 0 0 2837602.99 0 0 0 2042824.826 0 0 0 0 0 0 0 1808663.055 1439801.871 0 0 0 0 0 0 0 1963054.101 0 1284286.376 0 1193912.287 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2154242.299 0 466996.2472 0 0 0 0 0 0 0 0 0 0 0 798050.1858 0 0 0 0 0 0 0 0 0 654637.2078 2424027.993 1873087.149 0 0 0 0 0 - - - - - 908.7361 59.7 4 908.8285_65.5 6406431.508 7352300.629 8118577.734 8597984.447 0 14629898.56 10418919.49 8881768.72 10130508.38 10006610.21 9154604.438 9705918.483 9214201.976 9965463.049 10354973.14 9870093.114 10424754.24 10918430.71 9227106.917 11289367.93 10796586.38 11638846.28 14214200.36 12226570.26 14033714.25 14950989.07 12025939.72 9846365.42 11015860.54 9705496.21 9210795.711 11939173.82 10486786.6 10402500.65 10667375.11 9834876.5 11075848.42 11100699.51 11041590.31 12137691.61 11027119.33 12138422.19 10606183.17 11377776.96 14578995.34 11867860.67 7422785.059 7781202.172 6853922.442 9335591.886 0 0 16249616.53 12241998.8 11929431.49 11360687.62 10027760.67 11247344.01 11805353.86 10953741.58 13468323.34 12690763.38 13922518.84 8482346.301 11210569.63 11291070.67 9429679.954 11781475.98 8963862.568 10372196.67 10864710.79 10116635.3 0 8795908.531 10221335.08 10350673.73 10281524.35 10044845.8 9818440.718 11414732.88 10110291.82 10071725.23 10639484.85 9163814.314 10212974.3 7963059.812 10921001.18 8537581.686 11306610.03 11035128.35 10785635.65 10566884.04 9129915.055 7302775.881 8913021.992 0 7606247.345 7952515.555 9776285.352 9703983.767 11610656.21 10325868.5 11572188.73 10046340.25 9657496.999 12109605.94 10418642.46 10691279.12 11107086.25 10037193.72 9691563.316 11671895.61 11953140.65 9767920.214 9605889.906 10534484.66 10290317.36 10336469.32 8944596.421 11238890.49 0 12856249.29 11001795.11 10791190.27 9547143.753 9328949.525 12238818.08 11030495.97 7256346.194 8282137.903 10670436.71 10552165.37 10093402.25 11016894.52 10654829.2 9779386.004 9960160.628 11444049.11 11466212.93 12987606.48 15307354.73 9882255.518 7282020.605 9016690.451 6748775.637 6412914.307 7699459.344 7669131.219 11605080.94 12616210.12 11517356.6 10449940.99 12038567.68 10146732.38 11117140.04 11668647.49 10918519.22 11918686.96 11649111.41 10420431.34 10051605.98 9444123.869 11049973.95 11208926.83 9885728.919 12147823.92 8552992.593 9878063.652 10134049.67 10582374.1 12052661.37 12170158.58 12473798.7 10917210.83 11061942.24 11354707.44 10561262.4 11628197.21 12465496.21 11618260.51 11978510.14 10383173.55 11272205.34 10090529.19 9491568.424 9908481.036 10532712.14 6227801.25 6729754.436 7423564.156 7830870.27 - - - - - 908.8285 65.5 4 908.8748_65.5 0 0 0 0 10386135.09 0 0 0 0 0 0 11089519.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10243628.65 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7093197.625 0 0 0 0 10148020.03 13939596.45 17261360.65 3816298.343 0 0 0 0 0 15021493.02 0 0 0 0 0 0 0 0 0 0 0 0 13657920.85 3490828.881 0 0 0 0 0 16811462.03 0 0 0 0 0 0 0 0 0 0 0 0 8273456.173 3198398.761 0 8385992.576 0 0 0 0 9612623.097 9687425.45 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9075726.379 9916967.086 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3311985.605 9027653.158 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2426028.158 2800506.119 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8354815.124 12383943.64 0 0 0 0 - - - - - 908.8748 65.5 4 909.3778_58.9 0 2235301.923 1803045.314 0 3523058.993 2686117.69 0 0 0 0 0 5230178.192 0 4464128.08 0 0 0 0 0 0 0 0 1833307.301 0 0 1057249.504 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3389786.63 4660600.168 0 0 1668589.716 2324568.172 0 1286937.353 0 2291907.934 6083351.789 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3477326.723 3417528.288 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1638607.112 1882187.191 1614863.418 1724296.278 3555644.713 2058751.468 992934.4248 768395.3333 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2627394.68 1056068.83 0 0 0 0 0 0 770167.2681 0 0 0 0 0 0 0 0 0 0 0 0 3346191.87 1897913.201 0 2850124.729 1563080.438 2073101.067 2659654.949 1730562.623 2144036.24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4473609.002 0 1702082.829 1089751.133 0 0 0 0 0 0 2676977.646 0 0 2294852.801 0 0 0 0 7127083.196 0 2091720.51 934687.1405 2062132.801 2652655.387 2134251.796 0 - - - - - 909.3778 58.9 4 909.4191_51.9 0 0 0 1391327.809 0 0 0 88678.56209 0 0 701128.1943 0 0 0 0 2465111.084 0 0 9898667.718 0 0 346567.838 0 0 0 0 10762637.65 0 0 0 0 0 0 0 0 0 0 0 0 12946596.63 0 0 0 3862541.358 0 0 0 0 0 0 2688415.357 0 0 0 0 0 1185691.431 0 0 0 0 3313723.199 5071372.21 0 555373.1501 0 0 0 0 0 0 449621.4514 0 0 0 0 624235.6267 3185626.371 0 473246.7448 4290652.427 2040893.813 0 516122.6013 0 0 9688648.301 436664.3332 2349552.089 420919.2401 0 3204418.795 0 0 8329237.961 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5622944.906 0 0 6230485.088 0 0 0 0 0 0 0 0 0 0 7139858.769 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6112243.937 0 4216115.925 0 0 0 0 7916616.315 0 3106935.896 0 0 1359894.965 0 0 0 2528509.187 0 0 0 0 0 0 0 0 0 4691317.541 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1171705.141 0 1027818.892 0 2703766.509 0 0 C15927;C18127 Leucokinin I;beta-Funaltrexamine;beta-FNA M+NH4;2M+H Multiple NA;NA 909.4191 51.9 4;4 909.6536_26.4 0 0 0 0 0 0 3616777.118 3165132.134 4623816.674 2781631.831 3425524.925 3340914.992 7207141.589 4520117.749 4185656.479 4569003.751 3390454.759 3260694.381 5583254.858 4489752.338 3228454.077 4113500.369 0 5021461.431 0 0 3251682.545 8215523.725 2353410.681 0 6030093.761 3040110.171 0 4470217.439 4476734.971 0 3782004.294 2455483.52 1731137.666 3935894.67 4032679.432 3167291.227 2526227.301 2937111.511 0 0 0 0 0 0 0 0 0 0 6011207.834 3194746.169 0 3170264.416 4401177.255 3757732.098 3272483.48 3131088.647 3364160.982 1800312.165 3107392.625 5831364.023 3912798.564 2367988.107 5619265.792 1822703.953 8814454.767 3491065.212 0 0 3414531.98 5152200.226 4326600.596 2632223.79 2529569.539 4485526.585 4188124.447 2403046.431 4933094.673 3758248.385 5217611.794 4676271.806 2651701.327 3542318.551 4195501.812 2519091.35 2293921.752 3396743.345 0 0 0 0 0 0 0 0 0 0 2140473.733 4977585.661 2250572.612 2756311.625 5195728.477 6817785.213 7400593.609 4189572.568 3750839.583 2642354.599 3312719.781 4478452.345 5305243.115 3425403.323 2657420.691 4742221.521 3859812.047 4097798.205 0 0 3178354.355 3625512.734 4048148.792 2776149.246 3048103.186 4069717.598 5042772.665 1806835.545 3867955.416 3342665.182 5213345.577 7121925.267 3065036.427 0 3414514.423 3362496.745 5241699.795 4864541.68 0 0 0 0 0 0 0 0 0 0 3185334.359 2036972.781 3358721.418 2046520.567 4181875.488 2698872.753 0 0 4873796.087 2740736.002 3297586.132 2863356.873 0 3646338.183 5470466.837 4512195.223 4974531.871 0 0 4880912.022 3359652.396 7397424.134 3570614.68 2991598.853 3765869.732 5985580.743 3274700.637 8997503.949 4110647.9 4390489.288 3746368.632 4468577.055 3626163.044 3486517.633 2098499.393 0 0 0 0 0 0 C15956 Thermozeaxanthin-13 M+H-H2O Unique NA 909.6536 26.4 4 909.7957_64.9 0 2433928.88 2335586.27 1397921 4402586.983 964411.7322 0 0 9703683.271 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2019582.054 0 0 0 0 0 0 0 0 0 0 0 564465.3738 1186113.963 2060382.59 1693766.931 1672914.615 1299734.722 0 0 5162706.212 0 0 0 0 0 0 10494418.59 0 0 0 0 0 0 0 0 0 0 2997669.049 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6155448.502 0 2110360.253 1557359.755 973710.7826 312362.5218 3215008.199 2133849.637 0 0 0 0 0 0 9853931.146 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2210262.182 0 0 0 0 0 0 0 5688270.612 0 0 0 0 0 0 0 0 7002840.047 0 0 1548999.668 1008067.312 1008368.804 1313080.788 0 0 0 0 3661827.946 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10566951.24 0 0 0 0 646118.1822 696367.6818 1080440.408 6373865.787 - - - - - 909.7957 64.9 4 910.3826_55.7 5844273.959 7271392.577 4808625.827 7039337.617 9905041.237 10006303.41 8674631.964 6944209.2 8104169.026 11459023.17 8796121.148 10850912.87 8842500.212 9631934.164 9620128.528 10599839.63 9724497.696 9387892.576 9424460.188 6713667.099 9177211.719 11899954.41 5640953.326 10322455.92 9905773.816 8090946.796 8978089.894 7777103.957 11057336.72 10784679.11 8480271.038 8867555.977 9720567.88 7707068.501 10269745.75 9948741.069 7972767.475 8926244.217 7844852.129 6777104.528 7870673.88 11435268.62 9810169.756 9927354.396 8118927.707 10277766.91 6735015.886 5392462.884 5474910.497 5923430.469 6059473.811 5757489.221 7717683.2 7235727.521 10170221.02 8428212.994 9352489.127 9081944.489 8932791.919 7800392.08 10321196.44 10929571.13 11294796.98 13676289.04 10286708.5 8949532.125 7051390.031 9801153.597 9534711.945 7223062.554 10004882.49 10655714.42 5866122.724 5815854.302 7682031.287 11184264.75 10506617.67 8061175.999 9559056.413 10227454.56 8264381.404 10398249.26 9939256.12 7452225.007 10700408.67 10399621.49 9667220.916 9011602.395 8326297.235 9247090.478 9686484.956 9548271.786 6792208.997 7922168.239 5805693.113 5517124.289 4447665.192 5365812.263 5405182.125 6180250.936 5156626.78 4730748.622 9681914.259 9035689.168 9859638.951 9148473.874 10587225.31 9807070.234 12194438.61 8068779.384 10685082.25 8904442.232 9252675.847 10143866.43 8150643.001 8012776.028 9223675.593 9941737.319 10785203.94 10726362.97 6219291.696 5520460.213 7894221.09 10537358.97 10100355.42 10977331.51 10902084.39 9187986.069 10731755.47 10033972.8 7421831.042 8538995.17 9515612.172 7969374.184 10594452.99 10186559.19 8945852.397 9892826.399 8085206.786 9525965.358 7448960.052 8352370.879 5879490.432 4864784.874 4922137.161 5235977.415 5144568.489 6526514.869 5122731.513 6184764.652 9216299.698 7180460.592 8923535.023 7668102.851 10653424.47 10681818.28 11055179.38 10271796.68 8649975.194 9193372.472 12257077.36 9721279.949 8434563.866 9602822.45 10671882.05 10652905.51 8242259.749 5454159.196 5244034.791 10615211.43 10822539.39 10282907.82 7480662.025 10247882.53 8123773.919 9087725.982 9722438.526 9036745.928 10848001.75 9934798.424 10094647.05 10265908.47 10955016.8 7881523.334 11597375.42 8008241.527 7863526.727 5647601.558 6744468.335 4903553.809 6757663.313 - - - - - 910.3826 55.7 4 910.5659_58.2 0 0 0 0 4079991.29 2050169.353 0 599569.8624 0 0 895892.6481 0 343839.3743 2181578.256 1190357.566 2507159.327 1733642.917 1465064.209 1917844.355 0 1379547.662 3229676.88 1752644.583 0 3567079.637 3550442.769 1643121.747 0 2317980.753 0 1549537.269 1068987.205 2834529.468 2407195.918 1246807.244 0 1984376.025 1536095.545 1019187.535 1316978.938 2015232.623 3127893.129 2491503.403 2545739.703 2384419.595 2264203.653 0 0 0 0 0 0 1974752.103 690200.8051 0 0 1341592.53 0 1536094.008 0 0 1664843.676 2861114.472 3044611.532 0 0 0 0 0 1839470.401 0 2174750.557 0 2213460.588 0 2469528.752 2452361.664 0 948666.1181 0 2187995.354 0 1248517.031 2262724.031 2066830.456 0 1790514.917 2726789.908 1958649.846 3366239.847 0 1716467.75 3247948.691 1200270.969 0 0 0 0 0 0 0 0 1335148.068 0 1226707.766 1589987.785 1828845.099 2776324.586 2591988.863 0 1975278.068 0 3069396.49 1567065.603 0 1566992.005 1498925.85 0 0 0 1591200.773 428941.8569 823865.0365 2020499.532 0 1804199.93 0 1844727.393 2423505.031 995326.3702 2056460.542 1497751.238 2165187.453 0 2875642.919 737046.4257 2073593.272 2260695.526 2066630.876 3022306.325 1421797.235 1560636.566 0 0 0 0 0 0 1479206.994 0 2206438.304 0 0 1538266.659 0 1930396.935 0 0 0 0 2149982.071 2546765.548 1081806.826 956145.4202 2602636.169 940188.341 1270758.739 0 1832559.633 2554976.111 2486471.752 0 0 0 2320232.561 1559641.781 0 0 2779334.018 0 0 1859436.796 2048425.652 0 2379402.809 1266678.544 892760.931 0 0 0 0 C05306;C12216;C15969;C16275 Chlorophyll a;Mycobactin S;Zeaxanthin diglucoside;Zeaxanthin-beta-D-diglucoside;(2S2S)-Oscillol 22-di(alpha-L-fucoside) M+NH4;M+2ACN+H;M+NH4;M+NH4 Multiple InChIKey=ATNHDLDRLWWWCB-NOEFFRSSSA-M;NA;NA;NA 910.5659 58.2 4;4;4;4 910.9272_65.1 0 0 0 1798570.386 3695951.922 3358505.141 2210100.896 0 1081823.241 0 2569194.934 0 2940909.711 2654762.297 0 0 0 1804712.633 0 1645525.934 1722668.956 3168166.913 2064141.932 3451299.939 4707880.008 2842695.76 1669590.66 0 2196558.819 0 1722069.189 0 1014827.63 0 1685346.923 0 1412260.545 1661900.146 1349764.502 2421146.642 2239231.879 1977991.888 1349335.597 1487160.246 2986118.09 5162724.745 1943828.38 0 0 1233207.138 2587139.972 3067852.213 1670948.009 2725107.848 2536375.798 2066805.539 0 0 0 525698.1532 4547147.52 2111269.854 1527895.024 0 0 0 0 1132489.357 0 0 0 0 501214.6576 2140891.092 339719.4607 0 0 0 0 1060502.29 0 5468767.157 0 0 0 1415771.184 4199066.439 0 1971637.201 2173829.415 2247225.986 1206287.543 2415954.293 2114638.288 2713193.627 3609161.417 0 3857958.23 2983954.855 2154053.071 2113185.023 1811992.987 0 549130.9441 0 2813385.119 0 0 0 0 6604813.6 0 1229640.061 843520.0005 1765300.002 2312631.194 0 0 1156379.583 0 1483989.764 1775651.044 2029752.495 0 0 1670057.134 0 1382022.723 0 0 1841398.987 1910979.012 1809555.075 0 1835854.223 1927135.325 1801101.833 2020072.103 1808649.996 2379284.357 1507632.391 2245632.017 1997701.517 2171302.432 3361629.085 0 0 0 1950068.729 923880.9655 0 0 1102269.496 7377601.387 1531206.912 1977163.667 0 4080843.367 1089495.464 0 2075030.21 1251497.454 2474822.895 3071273.951 1833155.92 2368254.107 0 1152049.363 1351582.826 2819587.404 1677850.62 1862245.053 2278222.961 1647978.336 3279919.167 1552918.731 1854481.843 3073654.491 1477222.091 2387024.327 809983.8859 1572670.581 0 2055706.852 1609346.864 958774.2351 1773284.612 0 0 0 0 C19382 D and C Red No 9;CI Pigment Red 53 M+Na Unique NA 910.9272 65.1 4 912.3361_55.8 0 3998260.588 6276163.086 3845660.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4152025.698 6557118.39 4971225.604 5269994.09 3198230.003 6328363.312 0 0 0 0 0 0 0 0 0 0 0 5103412.101 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5110500.272 4556690.87 4696189.354 5460628.893 1899362.838 5027984.08 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1493891.531 5918570.485 5552735.094 4329997.485 3759082.161 3736171.287 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1299416.893 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1943437.59 4893998.548 5758590.791 0 - - - - - 912.3361 55.8 4 912.3807_55.7 3001569.89 1124158.005 0 3576134.248 5841430.297 5197021.116 5234085.843 6722873.952 6556678.771 6725952.279 6911398.089 6999826.181 6417911.672 5064483.91 6096846.388 7225732.304 6776639.745 5004439.288 5706154.027 6539199.009 6704373.117 8206209.221 5031093.93 5660569.956 7051208.266 4392935.661 6212962.017 5226137.959 7879152.48 5470947.566 5956982.021 4604264.314 3978202.265 6507411.086 6391411.39 4825986.302 5151004.181 7448279.625 5163958.247 6922578.66 7463766.175 6014171.644 8469729.526 7793595.151 6810330.234 7170707.329 0 0 0 0 1658817.273 0 4673437.42 4447716.634 6104876.23 5720790.536 6300397.244 7560704.436 7669813.792 5522236.522 6961846.284 8241823.01 6468469.105 8417904.649 5207376.344 6777500.533 5791730.636 4456122.58 6848228.849 5859969.758 6274267.474 5258568.579 2684754.035 3589462.333 6386241.241 5376740.188 8013778.073 4899381.596 5110007.977 6874087.199 5895811.962 6786507.664 5692715.056 6060549.426 6379503.139 6128581.92 7663595.32 4806507.447 5927814.967 7244354.029 6269307.782 7288739.501 6447379.615 3890530.403 4276818.076 0 0 0 1597660.985 0 3086205.905 3791457.929 5027970.092 6105861.431 4117880.982 6985699.293 7644951.3 5320414.913 6862285.334 4500856.273 6933238.233 5622853.502 8398151.349 7013307.665 6965955.395 4517667.347 6279204.941 7322348.577 6473597.028 7761847.993 3881884.781 3411855.522 4850687.317 6215712.138 7155557.293 7708976.067 7329724.697 7979422.996 8291903.646 7151740.928 6156412.326 5312866.878 6033038.733 5402623.37 5800124.023 5504742.233 6713785.141 7328966.398 5613759.315 6014029.347 4944341.986 4034614.727 1608186.715 0 0 0 4225711.289 1810578.25 3134138.149 3676663.931 7051674.85 5363207.958 5937432.173 5885386.049 6244891.157 7379520.641 5254091.944 7291706.416 5299397.444 6585849.527 7421407.098 7763202.22 7363883.791 7113041.933 7410912.666 7187773.566 6507434.819 4024278.5 3243247.644 8276145.407 7969201.773 6183706.614 5313352.643 5470096.33 7187475.308 7263767.334 7196050.134 5371673.912 7320508.979 6240501.391 6173255.536 5200046.027 5455257.115 7470036.134 5947703.319 3420087.051 4554800.635 3623827.67 4836242.261 0 4673640.5 C06320 Precorrin 6X;Precorrin 6A M+NH4 Unique NA 912.3807 55.7 4 912.76_61 0 0 0 0 1395230.543 386405.3341 666351.8898 1439377.925 837303.6939 2236722.585 927675.4752 3786717.644 1428791.75 1857566.656 2784133.182 2093052.453 1128398.615 1782301.795 3813898.514 2232591.775 2162561.434 1596033.302 152849.8183 1962414.01 819670.8727 326313.9983 1675796.707 2514285.893 2353521.652 2538063.253 2256532.203 3529120.388 1897611.3 1577208.474 1379171.242 1387058.495 1890888.493 3352107.748 1276342.21 2980498.645 2364565.643 2200517.577 1682382.986 1952524.257 892864.5869 360701.5213 181525.3545 0 0 269601.9937 357347.0164 355172.7055 467888.9371 485240.6014 770468.9325 1092618.796 1326861.269 2565529.724 1704480.146 2862063.901 2803622.294 2419076.525 2940334.809 3247467.904 2007167.555 1694615.099 1838511.975 1582194.52 2220130.294 3289457.654 571559.9928 2787681.63 1170003.279 2035828.633 1790633.957 1009380.838 2993926.415 2126632.607 1338819.086 1343655.527 2957806.733 2758861.038 1797599.746 3938604.706 1813355.203 2606413.763 1794900.146 2477112.746 1764054.408 2212842.088 1270672.837 2662922.649 869563.6937 108925.6677 0 0 2512430.577 529978.1147 0 339688.7117 574758.0248 1445708.784 761705.8089 1657947.211 625047.8192 1478267.494 1323225.613 1923552.529 2867242.334 0 0 1005713.445 1389956.025 3058836.243 1827401.833 882900.7296 2649885.633 2840125.9 3438187.387 2894910.347 0 585105.4059 1727091.938 1261053.029 1069741.745 2170634.307 1975004.594 2144085.338 2082684.892 2914599.853 1302734.784 2038917.258 2538397.478 1064471.629 2587550.863 689803.9233 785580.3737 2864473.353 3743724.036 1290464.448 1943344.741 548756.9416 0 0 381114.8112 469649.192 0 651234.3831 479989.1281 447375.8686 1012834.715 1525681.463 1190130.754 655865.1454 3053123.537 1839024.459 2869085.84 1284377.941 2115321.576 1864919.024 2950209.253 1707390.876 3204941.854 3227494.239 0 3176963.075 2218297.752 0 1965418.418 1916403.285 3153341.245 1617774.889 947394.7447 1340666.613 2336251.187 1910123.521 1400102.82 2460464.266 2804082.832 1801165.233 1032718.518 971153.4812 3128142.148 1496482.336 1929900.161 1851417.773 709415.0314 562728.7376 724202.6776 613613.7593 651248.1613 - - - - - 912.76 61 4 913.8321_65.5 2892728.858 0 0 0 1810735.646 881982.9013 2348479.059 980331.046 1000612.925 2067381.072 0 3257108.614 0 3119411.602 2159845.449 2429999.567 2467213.906 3371544.31 0 1057753.957 1779327.564 1572419.273 1550564.157 9680426.5 1458700.397 1591332.251 4160327.055 2079840.265 1470315.44 0 2071250.308 0 4022975.493 4173955.365 1653442.849 0 3494951.702 1823867.53 1075709.489 1823117.328 2549089.599 2338345.201 3990576.835 2548109.899 2412069.83 1483283.198 1911067.343 0 2838118.13 3760617.525 2546678.239 1260984.847 1402326.166 1009630.301 2304901.461 2277487.436 1113333.073 2025237.417 12269281.23 1934701.672 2056326.199 1616687.692 0 2384383.889 3137902.633 3128371.909 1444551.717 2250036.594 2866272.083 1456532.416 1744776.895 2138998.216 1195220.068 1719270.405 889853.1755 4963059.44 3710133.486 2351927.555 1975612.443 1918878.903 1687959.084 2887206.705 2606887.724 1801551.343 2204328.962 79148.65413 2972828.591 1235579.4 4466262.973 4375190.517 1451652.103 4790876.626 1153220.328 1484014.348 8010431.816 1265345.834 0 0 407119.9857 1339325.937 858278.7484 2491434.508 1904797.631 1834613.099 673210.1966 1873740.382 6426269.376 0 5329073.975 2528216.355 7198149.17 2195337.291 1285233.015 2425229.365 2050572.169 5726258.397 1686790.121 2700459.799 4383916.233 2007153.852 3897782.85 3006300.582 1469958.134 1163366.599 5627575.686 1853814.454 6234161.086 1949408.3 1754737.512 1356009.671 1989784.343 2100257.97 1963768.88 1520372.092 1967881.342 1996643.951 1482865.828 1379752.622 1902562.204 2657643.267 1577737.905 1945255.325 3604644.854 3273366.864 1103114.958 790760.2787 1205593.463 4382132.329 1064407.761 1075401.581 2614237.901 1928302.433 1558483.564 1269443.669 3359612.993 3824114.849 2238863.288 2524835.136 2525512.508 1398318.105 0 1687409.952 5086653.475 0 0 5002512.726 914195.3072 1986849.106 1345852.468 1637260.836 3655911.944 7218994.636 2193184.699 3140023.451 1525943.475 2888574.079 1702422.272 8020563.468 1336026.678 2907924.161 1462320.17 4195713.182 2568733.373 3022012.733 1892464.953 1882244.64 1180109.95 2407000.033 1307400.52 3258356.538 1182102.55 - - - - - 913.8321 65.5 4 914.3331_56 0 8341457.336 5108741.426 5018022.031 4606798.705 5645394.645 0 0 0 4959688.596 5634588.397 4770581.367 0 0 4446958.663 0 5335651.84 0 0 0 5164989.862 5599263.803 0 5350846.121 6071354.149 2419627.498 0 0 0 0 0 4869949.216 0 0 6480555.401 0 0 5413765.708 5495343.469 5158614.303 0 5887331.187 5419169.889 0 0 6895966.175 7780633.712 6381971.565 9116670.453 6789326.535 2944135.914 4803850.658 0 1184745.462 0 0 0 0 6896924.732 0 0 0 7267696.592 0 0 0 0 0 0 6337838.298 0 6599811.953 3317198.01 0 0 0 6336550.8 3907180.164 5950205.185 0 4115445.619 5327120.696 0 6223841.106 0 6010085.457 0 6669361.171 0 0 0 5858434.375 0 6178397.392 5565440.301 6200171.4 6939713.695 6292707.076 3772936.453 6207044.407 0 0 6811424.378 5074667.065 0 5408953.183 0 0 0 0 6112345.766 0 0 6709005.362 5649978.777 7464224.6 0 4885964.451 6804132.639 0 2816509.831 3873728.654 0 5704188.364 5101894.285 6406186.885 0 7011389.34 7479075.811 6431614.097 7065690.251 7169312.929 5518868.141 5608348.646 0 3150978.029 6329124.176 0 4315955.393 0 0 6123438.135 6198016.755 4787410.35 3548645.084 3321376.072 6346384.017 6618034.042 2124747.844 3372047.455 6190023.3 0 4275556.231 4918406.185 6504877.695 0 0 0 0 0 6206488.1 0 6123461.503 0 0 0 0 2821262.206 3140885.096 5927067.463 0 0 3141555.147 0 0 5289210.54 0 0 9864476.818 0 0 0 0 5442680.485 6875300.708 6084124.584 0 6017835.156 5875654.214 5217675.477 6516940.98 - - - - - 914.3331 56 4 914.3557_56.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5335301.526 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5513982.207 0 5448009.494 0 0 0 0 0 0 0 0 0 6407753.645 0 7683990.015 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6575034.017 0 0 0 0 0 0 0 0 0 0 5921810.15 0 0 0 0 0 0 0 0 0 C08038 Chlorhexidine gluconate;Hibitane gluconate M+NH4 Unique NA 914.3557 56.1 4 914.3778_56 4413392.53 12419241.75 0 0 0 5658367.17 5357513.087 5189868.354 5690172.724 0 0 0 5451088.583 5166920.602 0 0 0 5674824.913 6488404.585 5478800.034 6181092.064 0 4832692.358 0 0 4695941.391 4783918.07 0 0 4591292.44 4860761.76 5964243.231 5912581.136 5655123.97 0 4384239.506 5073821.372 0 0 6085693.593 0 0 0 5649513.427 6780341.935 0 0 0 0 0 0 0 4814409.973 2364036.357 6233845.91 0 6743568.692 0 7103023.509 4704820.607 5355944.015 7139589.538 0 0 0 5578192.778 6904378.372 6273397.434 5504403.086 0 5783295.853 0 0 3899813.056 6053934.687 5493501.113 0 7286760.984 6055153.67 5914834.972 0 0 5482612.04 0 5468556.192 0 6368337.584 0 5297862.432 5073579.497 7254606.511 0 0 0 0 0 0 0 0 0 4485879.296 4560009.259 0 6658338.673 0 0 0 5483216.618 6023541.088 4066945.582 0 5559912.545 3951515.043 0 0 0 0 6562743.089 0 6482870.839 0 0 6129514.621 0 0 0 6657905.792 0 0 0 0 4957410.426 0 0 6082976.042 0 6394322.335 4999365.728 0 0 6262072.839 0 0 0 0 0 0 0 3116356.449 0 6636721.107 0 0 0 6646365.656 6386929.191 5232617.054 5133918.235 5180690.298 5495580.714 7700865.266 0 8774697.964 5903643.119 5228351.563 0 4901219.889 0 0 0 0 5385027.012 0 3396974.734 5759248.788 0 5747792.523 5892471.58 12354800.14 4888026.221 3416957.854 0 5565063.579 0 6855962.27 6093220.737 5837284.418 0 0 0 0 C15927 Leucokinin I M+Na Unique NA 914.3778 56 4 914.7562_60.7 0 0 0 0 1821846.981 3243418.252 2377615.157 3308605.561 4162316.246 2885773.549 2882844.864 2193321.383 2594951.729 3337004.052 3224791.071 3624504.169 3253632.536 1566242.504 3614982.934 2360067.726 3388475.716 3899045.187 2182111.009 3029575.819 1547639.698 1651635.39 2353313.574 3329614.932 4244912.858 4645046.962 4486885.951 3868829.659 2087513.47 918032.3756 3168462.04 2706826.762 2626483.539 3160252.876 2741429.899 2814216.08 4548382.913 2788720.694 2877360.352 4484290.099 2104674.503 2231090.041 0 0 0 0 0 0 0 1361390.56 2966561.335 4179407.725 2291885.351 4066853.781 4069481.054 3169221.498 2253079.491 4220366.004 4313199.618 3339234.77 3324263.388 3142666.688 2931110.607 3129905.888 2005398.415 2995283.936 3218184.566 3121295.796 468904.3909 0 2893998.1 2617441.123 1056132.171 1790159.002 3358605.295 1873856.156 3902504.683 3150504.468 3723479.17 4287746.151 3115197.899 2417015.222 3933233.467 3395485.153 1738107.103 3062251.962 2870910.591 3467710.632 1944777.969 1520365.05 0 0 0 0 0 0 1090527.974 930822.6973 1632553.678 1697707.009 1595961.149 2025234.794 4089335.134 3943304.84 3490308.722 0 1106003.55 2966029.302 3031026.973 3925982.318 2980828.051 3923733.534 3709820.989 2695186.832 3499683.769 2942150.543 1292210.646 1610678.465 2793112.893 3855488.909 3331211.681 4032478.811 3545657.295 1889144.562 3279410.423 4174126.17 3448110.834 3170893 3137542.258 3149597.053 5765943.785 3157139.247 2344435.504 3694181.922 3299786.03 3043180.739 1649498.793 1864044.005 2866798.446 0 0 0 0 0 2031077.861 991744.0583 1962696.726 1931269.832 1640986.702 2234982.767 3080298.141 3262727.533 2288592.361 2103286.812 2457500.48 3605235.141 4209627.139 5060732.156 2294825.213 4133772.298 3504252.504 3528469.331 3341129.992 1821556.494 1184428.484 2537779.353 3394014.578 2635886.168 0 3821955.141 3456088.207 4243809.804 3572143.687 2447967.427 3754078.25 2929264.37 2666335.174 3115132.507 4681908.22 3081155.642 3518932.915 2304152.466 1768513.523 0 0 0 841920.5399 - - - - - 914.7562 60.7 4 914.8114_65 2523690.379 6449980.045 3728999.725 4116679.489 0 0 0 0 0 0 0 0 0 0 0 0 0 1323759.436 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 593151.0475 0 0 0 0 0 0 0 0 0 0 0 0 1792676.234 1856934.38 2945251.644 5335137.271 2850591.7 3714659.61 1614691.002 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1138518.333 1557356.828 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 529423.9397 2278498.059 2484764.392 4124934.525 4157044.552 3234559.37 1891236.149 596766.5682 1795825.579 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2589480.783 0 0 824895.8026 0 2728295.696 3669049.266 4588743.031 5166405.245 2660534.456 2440548.858 0 1130889.093 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2157491.375 1962906.669 3552130.287 0 - - - - - 914.8114 65 4 916.3302_56.4 1425791.74 5750305.92 1881933.833 3224647.369 2087648.193 1601723.888 1927434.246 2839130.834 2241589.245 2668563.806 2507837.298 2110541.984 1944350.213 2036296.05 2056327.448 2939093.461 2320748.951 1765526.052 2356526.477 1655350.261 1882512.969 2613571.54 1323506.644 2162456.902 2354801.199 2330766.342 1064458.583 1403878.502 1755491.453 835920.3908 1777887.069 2231792.45 948036.8379 1663085.946 2300127.415 1782344.274 0 2623452.399 2087900.383 2055660.863 2195361.315 2765932.591 2692135.748 696769.3142 1563627.278 2710107.306 4068458.365 1860947.552 2595507.456 3564408.539 2656228.159 1937204.76 1100853.506 1450691.262 2259147.027 2740768.242 2499974.023 1549310.731 2377127.21 1241958.738 2795420.939 2177438.568 2899015.345 2923990.142 2050162.977 1876993.914 1199241.935 996469.0744 2507615.81 1708473.801 1650079.569 2062267.921 1541277.939 1744799.676 1938931.594 2000719.642 2286837.661 1858649.991 1809986.528 2476731.049 2374644.373 1721112.079 2201238.39 1994449.312 2212296.082 2793052.108 2474975.357 2398096.833 2088088.856 1452106.005 1810187.464 2352022.375 2050174.022 778874.5427 4208741.617 3740203.303 2863907.196 1856177.052 2744630.646 2516209.707 993749.0883 1313939.499 1167245.958 1722404.958 2135983.208 1909799.55 1895349.365 3012590.533 2832818.382 0 3079079.232 1707047.266 3389990.587 2482844.82 2565034.279 2951468.45 3083670.854 2778858.225 1876658.739 2927522.087 931219.1909 1072025.333 1490714.83 2330353.125 2978449.881 2462048.268 2375960.664 1501345.295 3716383.647 1566608.917 2590004.05 1973466.825 1391689.938 1375569.037 1902739.617 2047292.847 2180955.221 1913166.482 2492143.966 2876002.811 1876422.3 2014320.479 2315050.68 1753235.083 1885184.05 2723705.517 2518055.707 2584830.634 905306.8431 1166450.239 2326476.042 1290816.073 2379129.702 2672680.343 2650932.911 2211289.52 2990725.348 2138165.791 1997033.159 2086422.227 2093365.651 2669340.638 1830041.189 2361773.662 1750265.292 2215468.692 2438459.407 1717957.599 1226769.076 2668555.992 2288385.582 2148603.125 1853741.322 1765111.676 2224084.996 2465271.553 1980292.594 2292784.541 4500414.72 2027123.126 1627836.689 1393526.628 1772237.053 2547644.886 969520.657 2375861.97 2129610.698 2083571.874 4194903.697 1605627.82 1922139.016 C04738 UDP-3-O-(3-hydroxytetradecanoyl)-N-acetylglucosamine;UDP-3-O-(beta-hydroxymyristoyl)-N-acetylglucosamine;UDP-3-O-(3R)-3-hydroxymyristoyl-N-acetylglucosamine M+2ACN+H Unique NA 916.3302 56.4 4 916.4194_55.7 1922069.84 1483933.524 2544672.951 1337967.973 2068781.735 3941946.063 3469508.964 2889577.28 3663411.93 4415969.962 4332392.285 3811766.437 3690982.857 3962306.35 4407936.74 4230392.042 4522393.912 4348364.614 5739756.351 5108430.946 3200781.986 2966328.068 2175747.751 3197946.173 4100800.079 4067546.22 3178174.644 4590171.071 4335721.283 3415938.59 1465099.119 3784635.072 2461874.814 5020127.341 4733169.854 3513993.721 5017589.008 4475078.085 3230448.583 4002696.798 3878066.595 4368747.154 3783044.26 3581016.147 3706656.43 3653620.097 2674154.932 2901600.483 2318163.977 3603383.428 2486726.34 1636448.688 2386661.019 2384000.477 5147946.609 4186120.33 4731269.199 4517061.531 3042272.89 2809438.578 5406018.224 5286077.537 4358405.699 4826316.83 4878180.137 4318009.704 2853270.539 4068117.173 4733085.12 4645007.913 3804581.011 4575445.557 2727456.454 1890459.66 3134478.196 3378787.58 3938553.12 4597549.178 4777844.042 3138093.252 4770378.944 3098644.963 2699712.522 3847712.446 3295458.559 3710191.154 4807532.156 2733142.052 2558083.398 2573430.364 3459537.766 2835001.126 3917282.086 2527146.879 2296854.032 2135390.079 2153852.359 1093838.494 2955905.123 3026153.303 1906298.06 1536495.095 2710119.14 5372983.109 4250833.184 3231630.827 4049238.813 3520781.933 4266256.606 3314838.418 4827438.407 3264851.641 2714297.611 4428239.657 2814060.846 3975200.208 3558743.299 4744607.104 4089886.267 2525857.178 2255425.369 3175320.74 2913952.757 5105878.085 4197728.597 4612582.588 4982871.368 3894276.212 3512780.447 2612025.345 4471245.292 4421017.624 4017764.04 4571259.497 4354233.977 3142017.949 2223174.167 4616221.49 3515691.3 4562120.413 2731625.653 4437221.507 2114354.498 1502301.644 2109526.258 2353044.878 2721837.699 2974506.15 2314248.9 1306157.86 3725518.96 4726671.645 3577466.425 3330922.221 3568669.314 3994990.933 3741751.74 3965668.618 4250191.808 3697239.371 2116237.264 5055692.135 2435372.385 3077646.475 2488850.203 5128773.633 4592356.982 2494146.874 1694412.638 5123413.154 4880404.659 3641624.48 3838715.555 3621219.196 2839915.093 3410344.398 5181081.751 4956485.114 4298917.082 2796435.509 5332658.453 5322093.006 3552338.418 3660949.203 4583870.892 1722962.849 1830163.133 3602694.473 1873752.056 3554075.652 2567044.966 - - - - - 916.4194 55.7 4 916.6355_70.7 0 0 0 0 0 0 982671.4833 546018.4371 374312.4108 792602.3988 645442.5764 508899.4644 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626724.8606 4358559.926 3853402.933 0 1263545.342 2014155.145 2197519.536 3402014.329 0 0 0 0 0 0 6751847.175 0 0 0 648512.9935 1122959.056 364812.2766 2328542.918 3198044.026 3563974.856 8593165.644 12344382.26 1803713.064 2413419.62 3023549.535 2076952.634 3912124.552 3043364.52 2501890.971 4373691.775 1797149.023 4017371.85 0 0 1316779.829 4945086.96 4195677.367 2578507.06 1839024.132 1713881.247 2256018.008 4241121.302 3453389.384 2852717.385 1379342.468 5739227.975 2017839.873 3989131.134 753820.1567 3683698.573 3339146.266 3247732.521 0 0 0 9657875.771 7770771.392 0 0 0 0 0 2144230.609 1875021.763 0 1518680.967 1548366.337 2212146.438 0 0 7350986.81 2503389.56 3156426.644 1782224.005 0 3574265.78 15311753.32 3033074.067 1953359.403 0 0 2583394.349 2058986.711 6530227.453 2448734.465 3429571.843 3384901.003 2014150.667 2875290.501 5896106.526 3002681.031 5077731.543 3520930.67 5200359.816 2532217.046 3442282.445 1710055.575 0 0 0 0 4553225.726 0 - - - - - 923.6691 26.5 4 924.2686_28.5 648337.9279 0 0 0 1712267.95 2993765.97 6314086.987 0 0 0 2005000.14 0 0 0 0 0 3631818.909 0 0 0 0 0 436535.9014 0 1960081.444 1331348.028 0 0 0 0 0 0 0 0 0 0 0 0 2046788.894 0 1795585.086 0 0 0 0 326366.3296 0 0 0 0 0 0 0 0 0 3645260.584 2107676.416 1655913.176 0 0 0 1955607.3 0 982051.9634 0 0 0 0 0 1384512.771 0 0 1166622.166 821814.9792 3195449.197 4278295.389 2993052.517 0 3896929.331 0 3514273.284 0 2916369.591 0 1607383.386 0 3229831.845 0 0 0 1239425.566 0 856309.5312 1623267.008 0 0 0 0 0 0 456330.3757 512239.6774 916689.4611 0 0 4801115.366 1118839.218 1884702.707 0 2432164.579 3879323.398 0 0 0 8079785.09 0 1481097.258 0 0 0 1913140.705 3210846.929 0 0 3679181.513 0 0 0 0 0 2392014.785 3693065.568 0 0 0 0 2266948.745 2819070.117 0 0 1424058.174 1649968.577 1292084.914 1017234.906 820642.3742 0 0 0 525253.3957 662447.9646 0 0 4959136.178 0 716788.6697 0 0 0 0 5504306.389 0 0 0 0 0 0 0 3409322.294 3450255.016 0 0 0 2039938.725 5255770.611 0 0 0 0 0 2073287.547 0 2934633.391 0 0 525000.036 908912.4074 760399.3546 0 1308650.037 1209162.714 2348279.33 - - - - - 924.2686 28.5 4 924.3593_52.2 3104780.858 9993531.522 6757053.693 5609627.113 0 2465700.151 1310373.074 3937563.811 2866796.686 2980224.575 3049571.178 1990788.891 3250549.433 1822170.972 0 2441368.187 0 0 2903524.746 0 0 0 0 0 0 0 1729312.62 0 1727175.579 4672849.739 0 2027020.186 2010695.563 2141893.544 4773760.871 0 0 2323531.126 2223758.439 3302755.804 3787028.227 0 1843380.04 1698658.878 0 0 6591132.98 5684667.784 8313089.687 7069779.505 5758017.563 6597654.404 371346.2229 0 0 0 1560590.978 0 0 0 0 0 0 2971324.282 0 0 0 0 0 0 0 0 0 0 0 2571116.718 0 0 0 0 0 1943748.656 0 0 0 0 866329.3001 2568715.371 2820352.386 0 4020860.718 0 0 0 6450352.854 5770903.254 5594476.162 5991255.674 7020720.744 5620471.264 0 0 0 0 1221820.413 0 0 2083504.268 0 0 4036127.991 0 0 0 0 2859087.029 0 0 833717.6207 0 0 0 0 0 3958831.048 2822662.188 0 877581.8112 0 2394907.038 685193.6775 757647.9054 0 0 0 0 0 0 1582539.098 0 0 2649026.505 6658239.502 5043235.485 7226449.13 5948963.922 6570614.291 5859916.798 0 876520.4859 1746975.86 2318294.721 0 0 0 0 0 0 0 0 0 0 0 5415107.394 6573101.458 0 0 0 0 0 0 0 0 0 3596129.326 0 0 0 0 0 0 0 0 0 2045691.132 0 1134802.85 6800977.329 6868560.022 5929668.364 1688141.435 - - - - - 924.3593 52.2 4 924.4001_53.7 3850174.45 0 0 0 0 0 0 0 0 0 0 0 0 0 3089993.562 0 3893799.087 3615901.037 0 4068830.169 0 0 2273890.958 5839341.743 0 3754538.623 0 0 0 2564554.649 5124357.979 0 3743520.409 0 0 0 0 0 2475735.974 0 0 0 0 0 2241236.978 0 0 0 0 0 0 0 0 3628970.236 5115347.647 0 3550612.644 4226087.048 3992823.762 4584368.243 5200123.05 4065001.675 0 0 4729669.779 3482793.216 4272811.208 4423447.795 4357350.395 4698675.829 0 0 0 3270886.312 0 0 4533002.354 0 3946034.484 4249015.641 3915539.352 0 0 4247099.96 4326311.118 5038338.183 3506842.021 0 4805776.307 6872204.748 0 4648784.049 4369166.248 0 0 0 0 0 0 0 0 2275689.889 0 3363006.089 3658276.362 0 4001656.385 0 0 0 0 3955782.916 0 4288824.091 6887542.678 0 4091711.798 6688303.446 0 0 0 1940892.651 0 4055363.951 0 0 3889350.163 2911199.646 0 0 3703919.233 0 0 3169123.23 0 0 4018567.177 4572460.827 2794411.971 0 3249114.664 0 0 0 0 0 0 0 2872450.679 1496700.19 0 0 4174456.311 3649237.337 3128830.538 4290085.45 0 0 0 0 0 0 0 0 0 4396281.436 4172370.512 0 1136031.24 0 0 5361625.153 0 0 0 0 4097583.179 3503588.099 0 0 2377882.349 2906258.425 0 4222996.071 0 0 0 0 0 0 2567347.493 - - - - - 924.4001 53.7 4 924.5431_59.3 0 0 0 0 1666965.176 963996.0335 683838.7608 1234864.131 5699898.842 1117956.734 1811196.576 979862.2836 614445.3284 1141159.682 880815.3175 1050305.194 989589.5167 925821.2189 1261596.186 1327875.65 990634.8591 1640005.131 232981.8678 911748.5599 1701753.743 1775594.275 3430110.705 0 1173329.895 0 890877.5565 1292558.897 1279503.663 1231805.307 1000951.282 0 0 1307526.283 1406423.324 1561787.81 996423.0161 1944904.586 1172851.857 1604202.93 2311349.651 1599856.47 0 0 0 0 0 5845133.653 696756.0385 916751.0778 1281205.138 1099846.531 1213048.531 960585.098 1275437.889 1450632.118 3211608.195 1231774.429 1556254.595 0 0 0 0 0 0 1059650.71 1096212.271 1352000.928 0 0 755753.0463 0 0 0 1885068.429 1501020.47 1177749.848 1396807.649 1097316.692 0 0 679263.0441 1189550.601 0 490422.7176 0 1804747.573 0 0 512682.1151 0 8463623.2 0 0 0 0 0 0 0 0 0 709678.6512 0 0 1709526.074 0 2305268.907 0 5167599.765 0 0 0 0 2095771.346 0 0 0 689094.8657 0 0 804245.9569 0 0 1888714.157 1346085.639 0 2421942.745 0 0 0 1395254.449 0 1619884.778 0 0 0 0 0 0 0 0 0 0 0 160665.0779 0 885068.532 0 0 0 0 989042.8474 0 1065530.25 1500947.621 0 656933.3074 1556395.874 0 5409865.014 0 715163.9294 0 360752.9991 0 0 0 0 696676.4632 1360584.336 0 1384234.655 0 0 0 1506215.842 1720470.777 0 1271425.021 1669858.935 0 0 0 0 0 0 2262821.655 C05307 Chlorophyll b M+NH4 Unique InChIKey=NSMUHPMZFPKNMZ-HXAPHQIMNA-M 924.5431 59.3 4 924.6456_26.8 0 0 0 0 0 0 0 0 0 0 0 0 2643151.78 1976499.112 0 1899897.102 0 0 0 0 0 0 0 2409835.689 0 0 0 5023558.064 0 8342020.896 0 0 0 0 0 10397917.03 3424484.035 0 0 1378012.044 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2615416.196 0 0 0 0 0 0 0 0 0 0 0 0 4445543.327 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9092553.071 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6833295.196 9041206.222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2991756.808 0 0 0 5459173.885 10069180.23 0 0 0 2004794.176 0 0 0 0 0 0 0 0 0 0 0 0 0 1016181.484 0 0 2661036.448 0 6309285.43 8742176.009 6526164.04 0 1820842.902 4784835.457 0 0 5005658.545 4224316.672 3889594.568 0 0 4461313.748 0 6284300.574 2459953.355 3109046.872 0 5718674.369 0 7518958.44 2039438.505 3924731.074 2578933.612 2488308.102 0 0 0 0 0 0 0 0 0 - - - - - 924.6456 26.8 4 924.6683_61.8 2921294.44 9082350.671 6839083.034 0 708472.0935 2055256.736 508475.3477 0 0 0 1302150.238 0 0 0 1367353.437 0 438821.3276 533455.5796 8002313.578 0 235667.3199 674577.2591 1696126.997 0 0 3641713.469 724951.8433 0 632823.6992 0 0 0 677793.6578 1089547.289 0 0 0 0 434439.3651 0 1747182.384 722460.317 837866.6849 635245.7193 2965129.942 0 0 3143449.697 0 0 785393.1597 6627506.716 0 1418728.889 8775512.843 709937.5906 3177664.234 2539256.208 0 1952576.398 1066983.114 846484.7817 1282345.517 1055664.711 966369.5957 1877931.8 3300948.856 1563211.824 0 2173998.073 0 1356493.242 646056.5327 413053.5767 1502455.738 0 1199993.981 5119232.932 909919.9631 1192727.277 7687823.109 0 7496691.701 868265.0356 1618162.039 0 1149017.166 1056462.369 1540139.07 1576232.501 957388.8852 841055.7391 0 1091899.17 6135257.273 4627735.116 0 0 2519224.776 0 266631.4825 304712.3953 639050.8353 10154136.86 0 970270.2288 4076980.396 4793776.147 758728.2758 0 570574.1323 1268696.87 5708119.952 6704020.382 9315444.843 550198.5954 0 0 5847940.588 632725.1715 332498.4935 583401.9634 564346.526 502162.1199 1375112.711 1186749.651 534860.764 0 2541130.555 0 0 845193.7682 0 1512957.488 0 550581.2922 0 988647.2988 0 9296470.575 233315.6208 0 3066867.345 4700725.274 5164718.644 0 0 725991.4391 512742.8017 88908.71868 6225208.061 0 0 275953.3747 0 420679.5914 0 0 0 0 0 1580441.079 3033286.284 3223168.098 0 0 0 475977.511 17484.17066 1660187.565 0 10737235.34 0 2557460.899 0 2190712.904 2043841.279 0 0 0 0 0 0 0 194246.007 0 0 2960483.964 3518174.396 6658982.4 2023531.399 C15952 Thermocryptoxanthin-11 M+ACN+H Unique NA 924.6683 61.8 4 924.9665_60.3 556059.1675 0 0 0 1677225.443 2891974.305 1648767.905 2082132.305 2632729.671 2617904.257 2753143.96 1694322.653 2239758.743 3975196.635 1611378.36 3801940.279 1962648.076 2456583.162 3531161.626 2334780.012 2173259.979 2209338.083 833451.579 1174758.582 1849381.75 2132033.728 2076953.525 1506542.824 3107483.917 3334584.099 3238450.327 2585161.645 624901.0897 3236253.595 3205169.471 2241853.482 2767457.387 1857470.543 1145999.103 2586376.142 1838617.226 3396984.608 5124694.892 2696717.645 1891598.988 592247.0064 0 0 0 0 0 0 899150.7005 976388.1264 698755.2031 394396.3816 2024991.859 2904688.583 3389382.266 1750356.305 2839006.671 3539287.444 3769673.358 2485248.558 2371293.867 1975427.792 1889253.727 2051542.785 1128285.705 1283456.368 2505549.832 1976998.464 1092483.272 808674.1114 1315244.227 3407078.94 3226667.401 2354150.252 3136302.158 1212513.866 3369246.991 3916507.753 2793048.094 2303536.351 3697839.273 3658123.007 2763405.991 1834402.152 2831229.988 4696853.244 2045901.253 1889249.648 1399108.984 3249618.14 0 0 0 0 0 0 1358908.76 781229.4257 1783889.333 2789401.186 1331856.928 1819120.027 2523563.233 1534415.406 3435266.653 0 1456869.086 1369360.411 4515430.691 2279181.164 2376743.972 2197966.218 2828564.879 2758016.096 2573063.787 2560954.94 1314431.299 1390620.412 2551451.197 1972283.975 2108159.824 3009140.37 2234554.394 2063190.602 3253920.78 1816238.495 3217368.767 1231106.024 2923640.659 2148773.324 3181409.608 1992711.132 1179706.091 1317066.54 2983067.131 2339785.399 3085007.578 2231977.782 0 0 0 0 0 0 923920.2044 977255.4879 2317712.724 830427.1351 1349060.085 2749529.217 3897659.815 2544366.476 3170933.515 3033726.04 1147295.484 2444415.287 1610687.087 2623906.901 2356363.699 1941880.022 3252609.277 2062773.116 1163091.663 879958.916 612413.1982 4260943.186 2235135.319 3816835.384 1914013.903 2757723.782 3161600.846 3296029.005 4471356.586 1570542.598 1972552.23 1258585.668 1994426.143 2819669.054 3670120.95 3596054.708 1727358.02 2341149.688 1316080.584 0 0 0 1314724.346 C19307;C19422 Trypan Blue;Evans blue M+H-2H2O;M+H-2H2O Multiple NA;NA 924.9665 60.3 4;4 925.2724_28.3 957054.0873 0 0 0 1010952.039 601725.213 4286031.859 0 0 0 0 0 0 0 0 0 2179189.3 0 0 0 4414566.44 0 0 0 1266839.321 2695497.177 0 0 0 0 7014020.966 0 0 0 5055988.26 0 0 0 0 0 0 0 0 0 0 0 0 0 218297.1867 0 0 0 0 6540244.704 0 1646579.364 0 0 0 0 0 2325725.212 0 0 0 0 3583543.577 0 0 0 0 0 1202815.052 1093584.444 2261002.874 2198220.477 0 0 6251903.364 0 2789512.373 0 0 0 1778053.954 0 1841232.593 2401828.042 1893602.943 4072992.677 0 0 2052238.982 1749596.025 0 0 3140994.267 0 0 0 0 0 3169826.757 0 0 0 0 2724629.558 0 0 0 0 0 0 0 0 0 0 0 0 3873276.025 11389895.15 0 0 0 0 0 0 0 0 0 2425799.382 0 0 0 0 6768135.175 0 0 1637511.117 0 0 1250997.845 1556880.742 0 6437917.836 0 0 598571.1697 233646.7425 0 2320075.679 3460504.231 7612700.32 2464543.969 0 0 0 0 0 0 0 0 0 0 0 0 9569131.168 5001645.738 0 0 0 0 5244078.66 0 0 0 0 0 0 0 2781144.812 0 0 0 0 215204.1742 0 3334150.102 0 2576884.932 C01942;C14791;C14792;C14793 Nonanoyl-CoA;(1R)-Hydroxy-(2R)-glutathionyl-12-dihydronaphthalene;(1S)-Hydroxy-(2S)-glutathionyl-12-dihydronaphthalene;(1R)-Glutathionyl-(2R)-hydroxy-12-dihydronaphthalene M+NH4;2M+Na;2M+Na;2M+Na Multiple InChIKey=WLDUTYVSAGSKIV-YUXRTGJASA-N;InChIKey=HBBDHJOSZGOTBV-ADUILPAYNA-N;InChIKey=HBBDHJOSZGOTBV-RXLYSQLDNA-N;InChIKey=UWBZAZWPTVBBEL-ADUILPAYNA-N 925.2724 28.3 4;4;4;4 925.7748_65.6 0 4046124.705 0 0 1054738.583 0 2874470.123 2528025.337 3728335.771 2871363.444 3834435.911 3323966.057 2883368.527 3838389.709 4233048.514 4983313.769 2997505.619 3849268.682 4015277.466 2625408.524 2790803.035 5248479.339 1690371.516 2979828.73 1488780.48 0 2996666.543 2821246.469 5188644.463 4159257.354 2871805.007 1005212.808 3070881.087 1852979.07 3126948.86 3525938.348 2428019.687 2227286.432 3988719.305 2630262.231 3691206.997 3414326.525 2490849.715 932386.2351 2153722.171 1789250.532 2547729.119 0 5593854.303 0 0 0 711435.7696 831274.1948 3215696.828 3925309.804 2053313 3511561.428 5342854.64 1092643.975 5160887.027 4475131.626 3086873.214 2444240.211 1856315.701 4261032.596 4614611.083 1845402.596 3712232.848 1983137.398 2081401.838 714997.92 682252.0178 1160955.202 3711910.883 3171333.062 3360514.862 2779018.03 2344172.612 2735273.01 4638325.69 5002354.289 3316451.364 4176888.901 4328226.05 2386198.935 4543907.784 3235693.533 4385332.814 2077391.029 1898712.032 3704731.566 537664.5127 436628.3059 0 0 0 1592893.512 948525.4773 1200042.316 1496044.919 1134054.428 1563600.839 2609572.894 1625077.776 2388966.368 2563288.385 2775036.784 3596076.17 4231696.672 3696165.071 2077298.929 3961769.719 2266644.309 1915748.437 3550734.359 4539593.454 3592688.228 2601240.751 3708557.982 1554809.386 1111364.208 2437046.314 3995397.53 3308341.021 2648391.493 3180553.011 3027183.587 4051453.494 2629102.842 2452413.101 1536225.574 3815194.7 1564109.361 3003526.196 1959525.26 2583347.492 3579210.54 2718919.701 2819306.518 1578119.119 1107863.951 10439371.03 4002457.309 0 5125907.816 1149043.419 0 880672.7246 1951641.988 1564207.274 1237806.825 1160501.532 2576123.008 1329184.641 3793683.642 2691606.415 3779398.933 2696485.567 1943516.486 4329273.212 1577149.928 2061053.604 2592437.938 4270896.68 3779512.921 2613483.95 1404217.297 1310495.986 2786959.757 2486027.366 3717724.833 0 3287807.608 3707837.137 3213587.887 3314937.542 6172370.027 3320211.994 2127018.816 2531898.712 3558464.996 7010127.758 4158694.666 1572835.71 2091811.902 1873257.851 918657.713 1095067.751 618733.1147 951400.2124 - - - - - 925.7748 65.6 4 926.2664_28.8 0 0 0 0 0 1046278.665 3422723.512 0 0 0 6820850.543 0 0 0 8217150.613 0 1646513.556 0 9210991.753 0 0 0 0 0 1203302.439 1041698.058 3325205.435 0 0 0 0 0 0 0 0 8566548.721 0 0 1965597.752 0 1207254.839 0 0 0 0 1152758.604 0 0 0 0 0 0 1575208.417 4848027.847 0 2676484.804 0 0 2359218.152 0 10489972.16 6410495.48 0 3678147.441 0 2838929.437 0 0 0 0 0 0 1211510.803 1196930.759 0 0 1648693.588 0 0 0 4831332.539 0 2321083.725 0 0 0 2084125.57 0 0 0 0 6622532.485 1625468.077 1177032.791 0 0 0 0 0 0 307381.0454 293668.8757 5113241.894 0 0 0 0 0 0 0 0 0 1370642.912 0 12195603.1 0 0 0 0 0 1890780.357 2965049.752 0 0 0 0 0 0 0 0 0 0 0 8627605.576 0 0 3047409.563 2232628.32 0 0 0 2107504.054 1370338.747 697667.2928 1845953.734 0 0 0 0 352268.0056 0 0 2078080.626 0 4414593.028 0 0 0 0 0 0 0 0 0 0 1359436.992 0 1978357.521 2092491.881 0 0 0 0 0 2254681.568 0 1884022.924 0 0 0 0 6604264.406 0 0 0 0 392900.4621 0 0 0 1648720.484 C12641;C16299 4-Demalonylsalvianin;Monodemalonylsalvianin;Malonylshisonin M+2ACN+H;M+2ACN+H Multiple NA;NA 926.2664 28.8 4;4 926.3548_51.7 0 8419050.495 6421255.652 4048120.295 1550903.326 1558455.156 0 1430424.048 1794158.102 1504886.345 2185220.812 1210083.409 3280142.725 1359243.736 1742043.525 1667242.605 1351301.914 1399881.7 2320357.894 1486597.3 1478584.039 4019818.905 2022072.736 1908255.975 1187084.954 1940165.392 0 755689.0544 1884921.443 0 1596451.537 1713414.744 1526754.962 1534123.178 1146903.179 1893877.634 0 1538221.091 1536666.514 878517.8699 1050528.084 2721176.4 1158828.642 1199887.45 1417983.687 2096928.619 5063426.892 5278997.615 6049900.128 4731796.517 4613060.145 4493195.813 0 0 1800616.991 572379.2939 991535.8499 259285.0538 1071796.241 0 2099742.367 0 1924695.122 1756035.392 0 0 3270605.982 667488.0193 0 1249410.954 0 5335086.489 0 0 1920454.672 1419270.338 3370445.004 1003662.63 0 1712860.832 887653.6295 0 0 3083225.884 2450423.359 0 0 5405886.1 1151717.682 0 3072282.991 1303981.279 0 704885.964 3103389.889 4020595.578 5496767.512 2957161.479 5198068.676 4606225.9 0 0 2045913.979 0 0 2246114.193 0 0 2598386.6 732271.3858 1407995.581 0 1956552.129 2430764.948 2951495.779 2781120.499 0 5968768.967 0 0 0 0 0 0 3152694.345 2572964.052 0 1479717.927 0 3356696.583 0 968980.0388 3496666.492 0 0 935051.7237 780636.1302 582462.8996 1276603.131 0 1022540.329 2429594.974 1572190.139 2620689.06 2747674.575 5458006.246 4469756.398 2444859.942 728697.0195 0 2496730.872 0 1386676.926 1711137.109 3167787.14 0 0 0 0 709239.3308 510190.8998 2529197.19 0 0 0 1463980.079 4885846.576 0 0 1617626.246 1149007.22 0 0 1208909.024 0 0 0 768686.6132 0 578649.0011 2766267.997 2560320.936 734595.7015 0 1307524.79 858368.4033 0 5424055.156 4788109.354 3264949.823 634098.8689 - - - - - 926.3548 51.7 4 926.4479_55.5 0 0 1370402.016 1290286.688 788115.2566 0 1575078.805 2130823.575 1569021.105 2509123.653 0 1881064.043 2593434.728 2118740.676 1186146.257 1293094.061 2278093.451 1761967.137 3966387.409 5285126.93 1757481.839 10266590.32 1929198.64 2734745.071 1403510.859 932424.4911 0 830572.3817 1339212.367 3597285.955 2207236.53 1389649.328 1226067.638 1808030.207 2146051.279 0 3223680.615 1846302.553 1735691.963 3172822.902 2275297.713 1894202.165 0 0 2160680.755 1876545.042 1422713.234 1160935.132 1679004.982 335406.8818 3557070.591 1571566.094 2044274.615 457179.3829 1908902.641 2045109.152 1877120.884 89333.68499 3480134.938 5299358.481 4123912.918 2278660.085 3374130.194 5530004.711 881996.7584 5327529.162 900223.7956 4262584.382 0 2439759.218 0 1575005.304 2713601.795 1747703.288 1977539.774 2438693.565 1843640.216 1450504.168 3635750.958 0 2096052.074 0 2929559.998 2336271.533 833828.0642 0 1755454.906 2676995.184 1488559.243 2350656.168 2636294.045 2330120.916 1426318.971 1560866.492 1267481.199 1735668.048 0 0 1367331.982 0 1411400.197 1096934.122 2404733.445 4576920.564 2811603.068 3442505.082 2494517.46 0 116166.1582 3444768.702 1826965.833 4429284.177 2471379.747 1630731.011 1828245.585 692272.3481 1384144.373 1663238.033 2763376.935 2237546.993 1210092.132 3292311.745 4220597.315 618272.7925 1991940.179 1196586.193 1882712.531 2113044.913 7527403.204 0 931336.5044 3563027.84 1887519.903 2649481.556 1616000.026 1611990.477 2196474.87 2648828.908 1207276.763 2106079.077 1559183.462 1401194.962 1437247.059 1309063.67 0 1538152.84 1048227.314 0 828097.3156 800544.333 1977838.162 3161807.181 1668275.876 2520015.254 1694161.173 2477036.777 10635969.28 2212284.93 3980849.076 1316974.607 2816239.618 0 852058.1326 4216730.457 0 1811803.258 3189029.532 1653728.999 848771.3932 2679465.116 3623182.048 2650449.35 0 2191718.197 1451313.115 1233129.687 1430495.517 2700306.733 1422607.52 2936801.782 2041212.869 1299589.641 2821926.768 1671788.868 1205480.333 1239915.334 1292748.099 613590.1201 1573089.125 1444901.245 1716611.169 - - - - - 926.4479 55.5 4 926.5386_58.7 0 0 0 0 1337456.482 1003146.467 0 1725686.227 0 0 0 0 1005367.995 714457.5935 1380437.534 1216063.935 1145862.051 649702.0675 1183387.749 0 0 1445193.224 1190275.598 1264750.922 1570149.015 1211304.383 0 0 1236121.967 3073214.796 1190986.448 1157302.053 1326601.713 1483704.069 1661583.976 0 0 1263244.169 1459563.15 1473969.714 1292403.399 1832555.916 1266231.831 0 1844548.437 1674295.525 0 0 0 0 4167992.724 0 1548310.161 0 0 0 0 874073.897 1205257.769 0 0 1747441.492 1960480.445 0 0 0 0 0 0 1307663.94 1027550.462 1781170.002 1396698.836 0 0 0 1575684.519 0 0 1541505.936 0 1217544.541 0 1600008.752 2162150.156 0 1290965.018 1623008.357 0 1657595.022 1932155.424 0 2632164.878 2458493.787 0 0 0 0 0 2640819.659 1225672.557 1304700.922 0 0 1721663.04 1107732.507 0 1484893.399 0 0 885015.6544 0 3193823.302 0 0 1005739.02 0 2483116.405 0 0 0 0 0 1274088.419 0 1139487.751 1776322.404 1311139.546 0 0 1806395.5 880899.0714 1851676.659 0 2819323.512 662948.0958 0 1179847.186 0 1778784.206 2111763.854 0 2484969.651 0 0 0 0 0 0 1120005.552 0 0 0 0 0 0 2182265.019 1398710.126 0 0 1913453.19 1454919.758 0 0 2905982.665 1381950.07 0 0 0 0 0 5192535.678 1779223.818 0 0 0 0 0 1871466.891 1163686.984 0 0 1238132.289 0 0 1178845.383 1066654.19 0 0 0 1515816.567 C09233 Psychotridine M+ACN+Na Unique NA 926.5386 58.7 4 926.6182_78.4 849516.4126 452339.8129 460209.8271 443479.7195 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3582494.109 0 291020.7911 0 0 0 0 0 324397.6963 0 0 486104.946 380217.0981 435220.7241 0 870077.2844 950672.3883 0 0 560095.829 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 806738.4181 0 0 0 0 0 0 0 0 0 0 696451.2533 595695.5688 295877.2429 375734.3296 522756.761 433849.999 0 0 0 0 0 0 0 0 0 3401966.898 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386813.7515 422445.1951 471352.7413 412648.9197 321281.3374 455620.6726 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 419115.9351 431941.9239 326320.9862 881153.4645 - - - - - 926.6182 78.4 4 926.6649_69.4 0 0 0 0 254142.6435 308840.2053 854599.8778 918710.4193 554103.3045 783441.8934 622405.4854 743834.5432 489734.246 605590.3239 778269.5798 822771.1441 563264.8112 714169.4635 749899.4804 643238.0162 467604.6217 1108500.546 330974.1969 1112609.77 194803.7494 1632890.79 554240.6637 0 781101.0108 0 703540.2561 633069.2087 517533.6355 880829.146 663861.62 0 0 562393.8834 655049.7806 837799.7906 913293.2541 854637.634 713081.8604 796491.7222 245168.5089 473777.8965 0 0 0 0 0 0 144179.2544 367400.7066 807489.8391 900375.2919 817805.4066 1259661.395 708659.2638 486956.8867 1140097.118 973381.5898 1156531.632 2028876.997 767710.4759 954951.3324 951430.0363 880327.7107 552737.5908 593332.0939 657917.6195 1104267.134 0 0 723185.4873 699545.8926 1089323.623 659651.0062 697516.1405 856578.531 930365.9595 1470667.626 629203.1046 592282.6689 1174362.681 278150.9933 1108307.744 989871.7065 453444.9231 898638.6662 538278.8458 387388.367 0 1031917.806 0 0 0 0 0 0 521019.5851 574331.0898 855724.1872 708716.6309 685063.2464 731235.8524 740135.8142 912597.9631 864981.9979 0 1013261.965 797258.4359 899445.0234 741695.8864 702690.0945 785162.0277 913607.703 834463.2856 782690.0525 902626.3158 510410.1373 382025.61 601915.7604 874677.4156 729874.3784 587054.9299 865549.0793 756754.5175 945213.5208 946242.5356 760357.997 742219.1008 586832.936 831478.7304 698666.8204 843735.7186 723061.1594 658958.8897 745284.4777 641000.7789 412505.2407 500196.2907 0 0 0 0 0 0 575767.319 318127.3972 997463.2838 746147.6271 707667.1778 1399217.021 349008.6108 810586.1333 0 0 651488.2356 733317.2449 886010.2031 795973.3327 0 0 0 0 834992.4299 501900.5811 332212.9158 736285.7138 0 1505931.918 532175.398 0 0 887343.1169 1454924.842 709663.0942 2128232.641 346969.4599 556871.6328 0 1027903.461 692769.5646 494386.2543 0 232565.0703 0 0 0 0 C20369 transoctacis-Decaprenylphospho-beta-D-erythro-pentofuranosid-2-ulose M+NH4 Unique NA 926.6649 69.4 4 926.7734_65.5 1963844.981 2553095.893 0 1643906.244 2221600.765 1692427.068 2082987.863 3855819.459 2936425.173 5123446.042 4274032.383 3437957.939 2781020.809 4021939.478 3880938.609 3780241.442 2505463.717 3420964.623 4313757.592 3874085.999 2949145.495 3309923.192 1333145.146 4307014.415 1924303.058 639796.8434 3442635.779 2766046.477 4662351.359 5309169.613 4779818.441 3895932.362 3022232.634 1632846.129 4023517.753 3253263.21 2823996.267 3675893.858 2749907.787 2727397.738 4539503.627 3211648.579 2584506.171 3766739.778 2103591.054 1315970.669 858391.4534 621412.3654 192201.8393 0 0 0 571796.5534 1343601.942 2176988.582 3514368.541 3430184.49 2682519.77 3884261.216 2737344.851 4244809.27 4781790.751 3865488.836 3024292.729 1855610.026 3568807.798 4675561.43 2269329.24 2945106.072 4376285.154 3150247.963 2146545.436 1061359.63 1639434.302 3972777.563 2903825.568 5076212.494 3485852.821 3890857.559 3146833.23 3847237.676 3361127.338 3180334.467 2255356.422 3910319.808 1463309.67 4490101.678 2341832.345 2899899.456 3405993.601 2134329.697 2554642.878 1110725.142 1951424.802 0 0 0 0 0 2634123.675 1085403.638 1296246.087 2357544.279 2090283.877 1747131.697 4470865.917 2450501.579 3954710.018 3579393.673 2486208.89 5418545.599 3225377.341 2603583.481 3538895.681 4026496.585 3332192.664 4989064.742 3844395.795 3143360.241 3916060.685 1107623.487 676012.9396 1558036.563 3234788.63 3771892.302 3679264.774 3242950.657 3063710.654 4269360.436 3946197.825 5128789.155 3853778.046 3797194.17 4797199.04 2388461.257 2318982.402 2010209.458 1756800.512 2849308.467 1020382.234 2743526.36 1938236.573 2234132.858 2103410.803 0 0 3464596.038 2023748.807 1698223.889 942334.5056 1894297.703 1429058.717 3048267.213 1367942.953 3137583.286 3027378.644 4570361.837 3395093.832 2064275.732 5332368.446 6120592.656 1953055.293 2980413.325 2724504.213 4949701.196 4351758.55 3880325 2054352.971 1604423.479 2278084.934 3226565.768 4803321.331 2814761.953 2731934.964 3420986.056 4194095.515 3062863.847 3018775.018 4279294.101 3416294.553 3721859.346 3217058.342 3104037.917 4340991.093 2994466.797 1080241.375 1699321.431 1430897.571 1222596.918 0 1473380.358 - - - - - 926.7734 65.5 4 926.9639_60.5 530526.3923 0 0 0 2477766.757 2628666.218 1576943.108 1565634.443 1917328.932 1987093.261 1893134.06 1591319.372 1872071.088 3110679.146 1844218.158 2499717.58 2302261.886 1967524.984 3017213.332 1944363.877 1690048.919 3709646.065 1140911.721 1771145.408 2403415.403 2092835.658 1585428.702 1505945.308 3056618.221 2191357.463 2844806.666 2705702.148 2407349.833 3177110.324 3140428.035 1970303.229 4155400.845 3295591.778 1614331.164 1835227.119 2016866.881 3330267.437 2719770.817 2104450.372 2908701.965 2929849.95 0 0 0 0 0 0 940199.8789 997298.1942 2066307.834 2319130.847 1798191.724 1934828.338 2207012.343 1607030.724 2205358.639 2494298.454 3765858.276 2916065.113 2637414.068 1951511.61 2129968.491 1876437.85 1446410.002 1434906.226 2032236.748 3338788.652 1386867.399 872638.7802 2282931.09 2983997.003 2836506.365 2392631.93 2812623.346 2599734.235 2672767.682 3375848.829 2353769.887 2907066.201 2522142.878 2242773.016 2580871.361 2537047.049 1962153.423 3882841.818 2572958.198 2886753.346 1685676.964 1919804.943 0 0 0 0 0 0 694224.6924 1099818.683 2532530.142 2023467.576 2351914.325 2828201.93 2083069.626 3126998.282 3624152.701 0 939168.0366 1408637.67 3378561.123 2123564.911 2069400.013 2063166.834 2313312.705 2494888.644 2529495.6 2908019.37 781280.4457 973499.9628 2231105.767 2820243.082 2045583.365 3027064.69 1780746.798 3039234.399 3586201.795 1974746.211 2718893.582 1784429.573 2633479.147 2607899.26 2739352.459 2018543.623 2724437.769 3113974.068 3215892.411 2353665.513 1264872.995 2096504.259 0 0 0 0 0 0 1112570.351 1221987.891 3080716.419 1953183.001 1426028.386 1669818.446 2496819.592 2222298.775 2857357.093 2039542.25 1550356.519 1740010.116 3264672.987 3473913.471 2526212.493 2021381.665 2627396.617 2602251.727 2141618.986 1224175.957 886270.887 2596055.538 2745135.411 2212088.405 1441160.996 1763368.57 2946955.734 3740474.684 2772795.789 2163701.674 4321397.751 2089406.168 2761665.245 3246271.606 2705596.051 2610689.593 2709570.553 1956158.577 1640401.921 0 0 0 1106141.241 - - - - - 926.9639 60.5 4 927.774_65.1 0 0 0 0 3530059.996 1090472.697 1491099.302 1943493.274 1518077.064 0 2477924.137 0 2064144.621 0 0 1836897.46 1923466.053 0 2299638.848 2005151.016 1779057.855 0 0 0 3175864.062 0 1250788.206 0 2887897.909 0 1667708.076 2447562.361 1640756.621 2443783.742 1811928.149 0 0 2037004.223 2602550.88 0 1964135.61 0 1899084.032 1632493.186 1795508.144 0 0 0 0 0 0 0 0 7730572.661 1894012.225 1214983.977 3089556.968 0 0 0 4263876.731 1315521.242 2923674.371 1451662.936 0 2212549.714 0 0 1645234.569 0 3030615.39 0 0 0 558975.1761 1425651.037 1949445.399 0 1165453.245 5207867.15 4864338.301 4096020.681 0 1953193.477 0 3080740.488 1327645.178 1768345.074 0 2648514.323 0 3555497.723 0 0 0 0 0 0 0 0 4293929.48 0 1456881.996 4643335.711 5383768.785 2474864.734 1692408.106 4397314.972 0 0 2023407.361 3742837.391 0 0 0 0 367832.3375 0 1506601.761 0 0 1776456.96 6897992.108 3171812.282 7905499.423 2470976.91 0 1813932.062 1318236.88 0 2453226.897 1227902.108 1232011.829 2414472.264 1333134.53 2676801.646 857902.9291 0 0 0 3605607.632 0 0 0 0 0 0 1998046.974 722432.8396 1477964.121 2945071.579 2130484.061 280153.5099 2214993.286 0 2572914.332 0 0 0 0 0 2779607.38 0 0 0 0 0 0 239765.7446 2400519.038 0 0 2758485.164 1551625.623 660617.7755 6857326.529 2128901.938 0 2107820.728 4122320.405 1702766.371 0 2659050.468 0 2123413.948 2173226.397 571825.7666 0 0 0 0 - - - - - 927.774 65.1 4 928.0619_60.6 0 0 0 0 0 0 0 638678.1266 854244.9112 0 4733233.703 2750388.559 546419.0094 0 0 1173664.263 2083175.294 0 1652687.099 0 0 1529296.533 0 2813048.136 0 0 0 0 980340.2958 0 0 0 447669.8347 882674.9669 1136431.215 0 777259.6611 0 900370.4733 504967.732 942129.8223 2577103.407 1731576.501 1330855.471 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2231630.526 1289187.202 951000.6924 0 1327033.349 0 0 0 2058491.086 2530826.39 0 0 880231.6788 1142458.709 0 1073604.166 764914.7752 0 997071.5597 945126.1007 1036735.071 1322094.568 1073611.479 924815.9833 6085570.032 971081.3541 0 1575501.083 0 0 482982.6354 0 0 0 0 0 0 0 0 0 364337.2896 0 3774113.903 767421.009 671940.6366 3491073.966 1466842.226 0 0 0 731971.0655 1176282.788 0 1902278.565 2766210.998 1592683.531 902340.7585 0 0 0 1055333.309 596284.6045 738324.5264 979878.6855 815539.5019 0 1204332.019 0 835138.382 0 860496.0442 632863.6849 1037534.806 985229.8767 433366.6647 1294825.646 1602296.066 0 0 2243845.25 0 0 0 0 0 0 0 0 824457.6562 0 0 0 905606.3614 0 0 0 1349619.927 0 1105371.661 976229.1096 1719854.209 180202.9636 210918.2288 1332905.653 1217627.958 0 2108579.614 0 0 3220026.429 0 1080695.493 1954051.775 872484.0781 952290.7935 0 1211390.565 893105.4004 0 0 1593562.069 6099112.116 748086.8558 452578.9603 100056.5543 0 0 0 0 - - - - - 928.0619 60.6 4 928.3513_52 0 4374375.078 5293887.445 5544644.45 5490622.93 0 0 1274056.018 0 1433515.999 1674137.613 1087974.585 3206554.521 0 1341401.731 2240073.5 1393231.471 0 1132779.855 3435982.334 3767618.046 1977430.104 0 2141403.311 0 0 1092774.075 919409.2259 0 0 469626.4035 537916.1046 0 0 280919.3028 0 0 461050.3361 930356.2243 5545173.551 954177.0331 4150946.316 0 1158147.876 5308272.972 0 3570805.932 4779238.208 4327913.393 7776941.234 3285592.472 5314543.336 0 0 0 0 0 2357715.073 0 0 0 0 0 0 0 0 0 0 4888995.017 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4104390.655 440300.851 2914158.929 3449795.11 5440450.385 2541220.272 3868638.013 4881261.179 0 0 0 0 0 0 0 0 3253295.285 11733170.11 1237998.488 0 0 0 0 3990901.82 0 0 746376.721 0 0 0 3067574.51 0 6503569.701 938064.1212 0 0 374640.2667 1045848.53 0 0 0 0 3653398.273 0 0 2564006.464 801886.1804 0 0 2037214.401 2273246.046 3304870.544 3309992.67 2608538.396 3116385.235 0 0 0 1198319.204 0 3036821.922 0 0 1899780.886 0 0 0 0 1957495.783 3206235.995 0 0 0 0 0 0 0 0 0 13917779.85 0 0 0 0 0 0 0 1850304.407 4015129.821 0 0 1799513.111 1601145.583 1361763.062 1446219.313 2810569.311 2820630.127 2899936.977 2170642.64 C03462 3-Adenylylstreptomycin M+NH4 Unique NA 928.3513 52 4 928.4443_55.5 1468727.443 1978604.55 1378857.011 1929196.828 1742185.455 1646875.057 2443340.345 2058310.371 1878862.845 1943889.727 0 2224579.602 1668175.332 1352019.373 2613548.168 1586611.466 4845483.664 2446114.755 0 2814960.145 2004563.427 3688268.3 2363862.86 2139630.38 1781042.623 1835453.326 2454875.181 3492318.061 1819543.225 0 2071011.994 2422948.206 1578016.667 1524376.287 1710732.757 2009131.298 2388521.72 2243582.764 2028464.986 1471339.039 1870988.577 1902952.948 2664341.949 2291274.214 1713670.086 1984210.247 1651180.321 1609433.531 1816507.248 544565.7003 513533.0566 1423135.215 2098952.977 2295018.011 2539560.614 3244354.626 1232989.769 2857277.457 4600490.793 2338135.431 2736582.518 2531895.277 2611323.091 3118931.199 1953665.913 3458791.13 3136093.414 888267.0781 1435856.642 1914011.661 4431581.642 2748562.948 2119322.583 473826.1325 2484072.114 2964275.745 1856489.312 3290698.99 3355524.757 2107012.953 2886142.778 4360136.791 2702653.925 1646882.849 1911698.493 2190490.109 3333569.811 1338032.019 2200884.202 1950720.684 2596079.406 1719160.073 1927833.608 777298.8565 1183852.206 1116105.552 0 1599663.919 1868137.678 0 1514759.546 879351.2271 3473928.762 3255417.287 3447766.696 2572854.402 3324798.564 2341519.249 3031807.967 0 1654283.075 4510679.721 1627945.598 1991291.59 2886914.404 2493029.728 1735621.635 1786738.344 2520216.893 3914279.9 1563612.338 2131628.516 3767262.979 2436883.437 1996098.237 1744571.019 3702481.544 1842557.433 1310506.427 1886111.623 0 2593272.283 2466140.962 4145905.676 0 4912350.715 2112537.302 2420095.888 2328741.944 2348388.48 2099151.966 3182480.566 1343862.046 1119493.19 0 0 1140570.466 0 2705709.863 2831682.591 1960362.762 1683468.977 2130504.747 3109184.369 3064034.981 2419931.033 4831834.684 3163587.923 3307849.22 2638404.185 1709597.589 1677819.018 1963925.229 1939699.55 907544.7069 1789602.727 3479817.195 1767351.391 1842049.037 1163716.945 2961693.518 0 2997420.272 4018243.011 2757661.833 414630.6113 2445603.021 4000799.295 2959335.47 2827983.338 1936842.888 2422868.408 2865710.082 1813610.655 2139082.024 2859288.188 1448960.198 1387141.795 1502795.991 1657732.619 1345228.75 - - - - - 928.4443 55.5 4 928.5362_58.6 0 0 0 0 1218155.981 467310.5096 0 0 0 0 0 0 0 0 0 0 714616.5967 0 0 0 0 742260.2495 290216.2889 0 1686206.752 1645626.085 0 0 0 0 721217.8447 0 0 720984.2159 0 0 0 825947.014 0 0 1277370.271 1051458.844 0 0 1008143.612 2167608.522 0 0 0 0 1085464.173 0 280725.3359 316389.9172 0 0 0 0 0 0 0 0 1591525.759 0 0 0 0 0 0 0 0 0 0 0 821170.9645 0 0 0 0 1112130.093 0 0 2719920.685 0 631873.8453 0 0 0 0 0 0 0 366174.2443 1328062.272 6948288.39 1555773.429 0 0 0 1520683.09 0 1656750.539 0 0 0 974481.9531 0 0 0 0 1290566.919 0 0 0 0 0 0 0 0 0 0 0 0 610755.0025 0 0 0 0 0 0 0 0 0 0 0 0 0 1158676.594 0 897032.4869 917164.0027 750185.8354 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240822.6402 0 0 635648.1386 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3095336.794 642291.6546 0 0 0 0 0 0 C11984 Avermectin A1a M+ACN+H Unique NA 928.5362 58.6 4 928.6617_69.7 0 0 0 0 0 0 1409747.836 889021.6517 0 0 0 0 0 0 724384.1798 530810.6971 0 750286.5681 0 451370.2978 0 817245.7247 460886.0537 0 0 0 531410.4496 0 544099.1365 0 513047.6182 1691224.276 420401.5723 692337.9598 495870.5591 0 0 444455.3179 511463.0674 0 715455.7641 623524.7467 427257.1315 592869.6303 0 0 0 0 0 0 0 0 169360.0863 306204.2267 565520.5716 725944.3992 435825.3515 684309.9102 913574.4754 823010.3417 1624911.299 480842.2199 912068.5238 788590.0706 770050.033 1090840.211 526342.7603 3347509.396 536699.8677 1394233.451 375821.1071 402604.094 661943.7036 378838.4844 508478.5729 2022423.876 740442.4337 548746.5032 546680.4384 751914.8799 1873983.146 626212.5919 535168.1099 775875.2095 182791.8531 0 465175.2792 1652100.539 620338.5399 755145.3543 786205.9242 1538734.816 0 0 0 0 0 0 0 0 49566.5605 185238.5573 688838.1077 1659985.76 378556.2899 662203.2776 1090563.272 825509.9443 702202.0356 0 714451.503 856794.5738 640114.5159 518114.5016 356902.9394 594156.5874 719562.0001 712388.8836 600605.6184 1766907.518 516711.3667 133377.0154 628914.5388 423139.5079 1101031.227 1080867.207 332040.2084 728388.3499 0 780292.5285 1352595.485 0 0 473996.0421 1713552.769 378252.8496 461745.0981 934354.969 607054.0957 518995.4754 3254256.91 3042751.396 0 0 0 0 0 0 529887.316 238013.0537 421468.3276 358712.7231 669000.7891 0 581589.1179 797533.5072 0 0 0 1386592.159 1411668.29 0 0 0 0 442523.2351 1291126.938 548085.5355 235614.1845 1653742.301 0 529330.668 1539482.711 0 0 0 0 0 0 0 0 616417.6146 597374.8256 0 468880.0211 0 0 1105489.489 0 0 0 - - - - - 928.6617 69.7 4 928.7341_60.3 3512336.351 0 0 0 0 0 0 0 1076827.037 0 1366232.546 0 0 460078.4371 467050.9802 0 0 0 0 1009330.949 0 0 0 1293305.355 1286870.669 1896785.642 2336677.421 821459.6482 0 0 0 0 901327.3247 0 1590090.807 0 0 0 927884.7293 0 0 0 2156116.605 2025443.755 0 1933509.928 0 0 0 0 0 0 0 435894.5329 1428841.956 1091578.323 799253.5675 1214199.659 0 0 436023.7713 929920.6323 0 0 1978211.897 1357390.608 0 0 3111932.96 1082119.84 1145740.646 808070.5033 910623.7656 458757.0721 344683.8471 880419.7631 2072363.603 1077195.474 844549.1181 1117265.103 1505690.699 850576.0234 1770360.955 1263361.594 1703595.98 1034294.637 2154734.546 1541555.431 1061865.722 1226928.17 600682.8774 2097614.942 1301114.433 210417.7443 0 0 0 0 0 0 1254498.36 612386.9633 1306027.611 576657.6235 1371279.543 1245930.94 1801854.075 1392535.14 0 0 0 1319366.267 1789207.564 2241829.892 1611526.365 1570699.355 1320635.377 980071.8279 1800562.672 1775828.568 1277379.755 470557.981 1960038.968 472934.5761 1760360.928 1245914.486 1616805.033 1982634.535 1102926.532 2131809.332 942067.2731 850962.8706 880389.6555 2908764.565 1486040.819 797212.8097 890380.6435 1223315.999 445257.5277 1317032.666 0 667952.0475 0 0 0 4152003.672 0 0 0 0 0 785155.8712 896691.7709 0 0 905155.7847 1443861.827 0 0 1455496.648 1254377.473 0 0 0 0 1279427.525 0 1060288.828 576791.1875 0 1201150.657 641021.1315 1290210.626 0 1783244.587 1281160.697 0 993033.2648 1309922.479 1295817.884 0 1432024.483 0 1340450.42 1036998.092 717363.2008 0 0 4825938.255 0 0 - - - - - 928.7341 60.3 4 928.8683_65.8 3932682.392 0 1539248.679 0 0 1987035.144 0 0 0 0 3167173.459 0 1842623.313 0 0 0 0 0 0 2386917.105 2229502.938 11381619.94 1293338.036 2403960.556 2434081.226 0 2202209.805 2988135.413 1786038.318 2034671.503 2046848.378 2034236.865 0 0 0 3041334.916 2515154.282 1879309.121 1886942.531 2012217.542 2474640.537 1295985.376 2673613.301 1923612.565 2410331.317 2262522.363 0 0 0 0 0 0 0 1047581.325 0 4198058.843 1620569.112 1774780.626 2719322.11 3351355.77 3754740.57 1755980.235 0 907740.0102 1800331.785 2851571.766 2830921.473 0 2584207.632 2429225.694 5894840.224 2895007.967 1426893.913 1368098.888 2034241.977 2193246.07 1810868.631 2113242.621 2127761.735 1970042.321 2735938.872 2135063.248 2653114.33 1645977.413 10990505.38 1838716.729 1593212.223 2853300.527 2010612.962 3942475.165 0 1484310.153 1694642.15 1828789.721 0 0 0 0 0 0 890662.0008 1303459.053 0 4934535.078 0 0 0 3429434.381 1895302.807 2792082.811 0 2826375.678 3315766.468 0 2214453.021 0 1692792.094 3843940.782 1399275.106 0 1595822.655 2358711.273 2559230.295 3306023.177 3750612.853 3236087.822 2131530.225 0 1197383.076 2460840.651 1408336.784 1472470.555 2108166.99 1205265.218 2100090.101 2110717.832 1448554.971 2605310.445 2686382.509 5627676.284 1406739.265 2535902.778 0 0 0 0 0 0 496794.1573 954735.5906 0 0 2280982.486 1672411.195 1945921.219 10533639.6 2052729.474 0 0 1671538.792 3789049.046 3127475.396 0 0 0 1892055.727 1883046.472 1349318.896 1720568.491 0 4855779.954 0 1439205.849 1924274.042 1763955.878 2606375.809 2289426.749 2884788.836 0 1991787.091 4492480.813 1116712.478 1879101.291 0 2270308.051 1467242.589 1408989.591 0 0 0 0 - - - - - 928.8683 65.8 4 928.9618_60.7 0 0 0 0 0 0 0 0 0 0 0 0 686191.2917 0 615342.2374 782710.539 888398.1001 0 2620676.456 0 0 1166314.503 0 886146.8825 0 0 0 0 753969.0846 0 1041399.916 770991.8328 989336.4211 0 816156.1029 0 1106874.687 892031.9679 732688.783 944019.114 1137889.189 0 995936.6977 1056893.311 0 0 0 0 0 0 0 0 0 0 0 0 581676.32 0 0 0 0 1823437.861 0 922393.1941 605399.0593 0 979542.3394 0 0 2475802.736 0 1503660.576 0 0 1873678.483 1166148.737 0 530680.1795 0 895528.4557 1012768.565 1117074.45 2668198.985 1264167.549 683743.3227 2750657.552 1237620.762 1163801.309 2141469.489 1259649.81 1644578.837 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1794610.209 1014087.949 0 1337098.554 0 0 0 2404207.244 0 88124.88696 1354042.713 1329497.295 0 0 1516051.821 0 0 1124828.117 0 0 2010684.222 1459101.718 0 2538852.658 322040.3954 1200284.298 0 1254978.855 2049785.254 1391630.648 0 0 0 890721.9457 0 0 0 0 0 0 0 0 0 0 0 1172896.843 0 0 0 0 0 1132908.757 0 0 2289094.507 0 0 460457.1335 0 0 0 0 0 0 0 0 0 0 0 1008017.664 1703646.686 0 0 0 795047.0863 939768.6629 1144681.911 0 2292372.644 1083249.36 0 988272.9888 0 0 0 0 - - - - - 928.9618 60.7 4 929.1597_61.1 0 0 0 0 615109.121 190731.4117 0 0 0 0 0 0 0 0 0 0 1358859.566 0 0 0 0 0 0 767986.3686 0 0 0 0 0 0 0 0 0 0 0 0 0 0 526267.4739 0 0 0 0 0 0 0 0 0 0 0 0 4638552.744 304579.2025 1006549.646 0 0 701078.9608 0 360700.0979 0 0 0 0 0 463755.477 0 0 0 1184248.719 626820.6954 0 0 656932.9289 817814.2589 483285.5188 551848.6099 5864924.95 0 1162067.768 468490.6543 0 0 663098.2329 0 0 590299.7784 0 0 537609.5086 555772.9883 1593195.336 0 513616.8871 1006356.621 0 0 0 0 0 0 374255.7331 362036.2582 1088551.494 0 0 388643.696 2689380.463 0 0 0 0 1239536.833 0 1211145.057 833387.2794 636527.3943 954885.3108 628915.2086 1075876.288 0 3711356.281 1626336.118 1084382.186 0 0 1347731.049 0 0 0 1445846.108 947617.5286 687430.2322 957493.5161 1396442.631 927224.7894 605549.7945 862389.5274 775738.7635 0 0 482136.4165 665301.1976 0 0 0 0 0 0 656343.5877 822280.4039 639035.0672 1157317.902 1008601.536 935285.5201 2264554.804 1046668.004 427350.9681 238318.3326 1431547.618 900454.0854 1004586.322 1876522.444 0 0 0 2097403.682 777602.8661 725544.3094 490526.8676 0 294546.004 1157838.319 270928.4338 520351.6283 1234895.996 464776.4791 1357347.784 2066753.817 0 2257919.27 0 712315.054 0 0 0 1150127.703 1091591.962 0 0 0 0 C03344;C06775 2-Methylacetoacetyl-CoA;2-Methyl-3-acetoacetyl-CoA;11-O-Demethylpradinone I M+ACN+Na;2M+H Multiple InChIKey=NHNODHRSCRALBF-UHFFFAOYSA-N;NA 929.1597 61.1 4;4 930.4415_55.6 0 0 923563.0092 0 609261.5361 2769974.298 0 0 0 0 0 2212050.422 0 0 0 0 702055.134 0 0 0 0 0 1020656.002 0 664022.2161 698762.4033 0 0 2877953.2 0 0 0 1958811.305 0 5588431.193 0 0 1914727.351 0 7073370.982 6467401.837 4143994.739 0 3330874.079 1351094.939 0 0 1084539.061 0 0 0 0 0 2010284.812 1174502.795 2467121.265 2028646.21 2046849.8 3007389.095 1952059.343 2963488.942 2550630.025 1640583.982 0 0 3165695.452 0 3802995.819 0 0 4479550.318 7843402.501 1275264.922 1475760.558 0 0 0 2494317.504 3349851.447 2075682.233 0 5761164.183 1039689.106 0 1710380.745 0 0 4738647.863 0 0 6061406.505 2327081.014 1078722.578 1347210.499 0 1745683.613 0 0 2113069.509 1878829.138 1822155.017 605925.314 0 3063539.471 1452375.34 1623505.89 0 4347844.226 1056441.375 0 0 0 0 1419021.457 6679651.115 7180074.712 906271.8239 0 0 2271373.814 1236763.892 1674138.871 0 1664275.785 3309235.979 0 2654868.331 561833.1541 0 0 1950921.211 1052963.72 0 2505783.861 1355918.515 2154855.344 1926638.652 0 5800639.498 1090553.156 1251817.093 1837383.538 1971404.048 1428192.964 0 0 0 428982.2596 877132.032 981174.3703 2038409.542 2099942.424 2507312.209 3559141.562 0 2725099.244 0 0 0 1493657.169 1185144.048 10800842.35 0 2372387.44 4353738.049 1468411.079 0 684507.6902 1422232.921 5532481.225 0 0 2437334.101 2580114.132 0 5572141.009 3131117.938 1301504.07 0 3085278.463 1922670.075 0 2197118.237 1435439.375 2401208.456 1230167.588 1254471.92 1211930.417 0 800581.2883 1171126.758 - - - - - 930.4415 55.6 4 930.7311_63.6 0 0 0 0 0 0 0 0 0 0 8930678.295 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3849264.672 0 14943121.56 0 0 0 0 9441793.917 2773414.832 0 0 0 0 2544047.629 0 0 0 0 0 5043348.28 0 6415144.308 0 0 0 0 0 6714630.62 0 0 0 0 0 13411471.98 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2607310.888 0 0 7968975.159 0 0 0 0 0 9482233.227 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 930.7311 63.6 4 930.7884_65.5 10019342.01 6927566.933 5408096.283 5489130.856 9486034.003 9694706.267 0 8804105.322 12892997.83 11301026.85 11817373.01 14213801.22 11981907 13087838.55 7827466.659 10324430.72 7348062.229 10886393.8 14139960.29 11404091.5 9853684.089 16551266 6667986.248 11064491.27 9348261.15 8288886.155 11090554.24 9325304.484 10651111.01 14398276.74 10843535.71 0 9476781.295 9260777.163 10156701.18 11835124.84 10701930.19 7931591.763 8596992.251 11085054.94 0 10861447.34 0 15129147.9 9037702.615 9010526.832 3919556.915 3683888.483 4108851.62 4382194.164 4028545.448 4659634.256 8483720.666 6946341.144 11910057.46 11435593.16 9621217.663 0 0 13760641.65 0 0 12356993.65 9252364.729 10946037.02 12253687.15 8522700.347 10599127.57 11613123.64 9116045.01 10082016.75 11439290.29 7186781.122 6760148.366 13406027.52 9986371.093 12114521.3 0 12199181.34 11995313.94 9520878.147 12033575.32 12273822.69 10507693.23 12011052.66 10834657.9 9734698.049 12147199.4 11284437.18 14900113.48 11439225.98 9970166.258 7329026.681 10245075.7 2743097.079 3907020.698 4029606.657 4043979.924 4211887.29 4303698.703 7654793.79 7350418.364 14101570.66 13006399.14 10846937.43 9022906.593 10732662.32 10707926.24 12653421.26 8213943.392 13062764.76 7607393.279 13586899.89 12255561.8 11969064.97 11115416.89 13540750.21 13338876.7 13471985.96 11312406.79 7533371.56 6620304.34 9855764.403 11396023.89 13838162.47 9976758.554 11122120.27 10639682.04 12109526.28 9183513.393 8934740.381 11327759.52 11171101.92 12655634.58 11937272.94 12683137.6 7779616.765 9696822.477 11843910.09 9649123.457 6631905.858 6779189.953 4193746.647 4412992.747 4300634.224 3828691.176 6161238.922 5957043.024 5729110.728 5446345.939 10207778.41 9954887.502 9789407.32 8964764.409 12642865.69 11907258.1 13314816.36 11723294.6 7573195.95 11036768.39 13978176.67 13968161.15 12076020.69 10933902.46 10702657.68 9767031.369 11859514.66 8424956.499 6204127.774 11679191.97 10239213.92 12551917.03 8944024.474 10196527.31 10792329.43 13366855.86 12483270.81 13012705.32 7606482.371 11107940.29 10773969.57 12622003.18 13274721.56 10476129.8 10824932.47 8286785.818 8378307.781 5338023.107 4531077.066 3947366.477 5756542.978 - - - - - 930.7884 65.5 4 930.9856_60.1 0 0 0 0 1608701.612 2623442.061 376873.8121 0 769531.9006 0 0 0 338286.2307 541849.3477 492505.306 588966.0752 954352.9024 950907.0522 268714.9451 0 0 1251040.667 709368.9562 301326.2437 2316711.679 2012732.704 751115.0315 0 760730.251 1436954.108 879489.3208 830055.556 1123672.731 1195977.69 797966.5305 7355612.441 0 1071860.396 807230.7388 942313.4934 1451651.108 2345376.982 893694.0563 1181256.744 1093750.396 2767225.678 0 0 0 0 0 0 1310087.835 867813.566 1062406.867 1820381.066 470463.492 3306063.257 1217229.743 0 603799.0144 1631291.421 1587869.733 0 253197.0078 0 0 2302218.875 0 0 1975412.975 1484276.463 358318.7676 1055709.566 307043.4483 1563080.421 0 0 804417.3861 0 0 0 469957.1212 159432.2544 1166412.15 549980.7056 0 1839713.608 988123.3244 0 1537831.623 0 0 0 0 0 0 0 0 0 491763.4209 0 5611925.068 945155.2411 0 952796.9242 0 0 0 0 0 0 624415.404 0 0 0 543339.7151 0 0 1061873.05 0 0 0 711050.4184 0 0 1280636.871 663103.8769 0 0 0 2151185.65 0 520245.6396 0 0 937453.7665 0 0 0 1128125.308 594383.6341 0 0 0 0 0 0 593915.108 349402.6348 0 1162957.308 510261.1722 0 0 0 1353384.694 494024.061 0 426895.4395 0 2840498.699 0 0 0 2811318.631 0 248609.2351 0 0 0 0 0 0 0 3040099.712 0 0 0 0 0 484496.343 1075967.548 0 463885.1341 1212005.715 490949.8224 0 0 0 0 C13702 4-Acetamido-4-isothiocyanostilbene-22-disulphonic acid;SITS 2M+Na Unique NA 930.9856 60.1 4 931.1544_61 0 0 0 0 0 0 0 796769.649 0 0 0 0 0 757299.2955 0 0 0 0 532289.6279 1082073.322 0 0 293217.652 312530.6825 300316.1394 0 867957.9559 0 0 0 0 497408.4432 0 0 1007407.243 0 0 0 0 0 0 0 0 0 560479.8269 0 2295025.493 0 0 0 0 0 0 0 0 2430066.111 0 0 0 840064.4514 3608463.464 434701.8757 0 0 1075511.083 762024.828 1067186.988 806878.2324 1168111.617 551371.9429 629922.1579 1868349.217 70886.9311 579056.0626 780348.9212 1399743.672 0 555757.8911 839778.2073 0 881812.5205 772148.6191 1155397.551 878862.0385 422952.2358 1053891.049 870113.828 555469.4124 293312.9187 1355826.538 727664.807 1226274.368 407514.27 633768.689 0 0 2691345.102 3690241.592 0 1735892.164 367188.9056 271409.3558 713269.907 602345.2609 2701044.359 783332.8805 1061828.213 0 915924.8181 3095425.709 0 1306654.104 0 1882725.563 678136.3261 833419.8776 580201.3046 1040074.379 599834.4879 0 365765.6722 461876.8591 697669.1056 0 0 997177.5836 1000810.04 0 300654.9425 1289058.41 639524.7821 731454.5025 1126600.545 760758.2355 1153294.115 957775.6548 1323332.304 908077.0889 1703776.785 809330.892 597730.0633 508018.8628 0 0 0 5932813.825 5926520.862 124885.9756 643616.047 79273.22038 534938.4509 195281.1974 0 801756.0873 1133728.925 1033842.736 0 0 974715.8593 953377.4281 907997.33 1022371.097 1952965.713 0 0 0 744942.1285 121157.4777 234454.738 575701.6902 944934.8192 1250609.927 465144.6963 1454255.184 1665811.529 987751.5751 990106.5734 707700.9133 0 1643018.243 2082772.274 737776.5152 899562.202 1233265.38 600897.4784 849132.0989 743585.461 0 0 0 156960.6703 C00091;C00683;C01213;C02557 Succinyl-CoA;Succinyl coenzyme A;(S)-Methylmalonyl-CoA;(S)-Methylmalonyl-coenzyme A;(2S)-Methylmalonyl-CoA;D-Methylmalonyl-CoA;(R)-Methylmalonyl-CoA;L-Methylmalonyl-CoA;Methylmalonyl-CoA;Methylmalonyl coenzyme A;2-Methylmalonyl-CoA M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple InChIKey=VNOYUJKHFWYWIR-FZEDXVDRSA-N;InChIKey=MZFOKIKEPGUZEN-PNEPRAIJSA-N;NA;NA 931.1544 61 4;4;4;4 931.2912_65.4 3425625.492 1023355.867 0 3597215.548 0 1537798.805 1578055.149 2900895.07 1811313.265 3148978.875 2706375.044 3153651.358 3102056.49 2478096.961 2947212.656 3818837.706 2259038.029 3128579.758 3856660.503 2851634.052 1548616.04 5288439.439 1516045.878 2269064.315 1668950.968 1082594.978 3465947.686 2172121.601 2007956.344 3834635.71 3032638.054 3013406.229 1797371.599 2353231.185 3577640.673 2247703.551 2222420.785 1274976.316 1240772.937 2482287.518 3177256.577 2476856.459 2934647.976 3447497.613 1581188.409 1709387.023 0 0 1615246.842 0 0 0 1420557.251 1455077.947 2907028.45 1750148.361 2473107.19 4527769.938 3307406.091 2432241.479 3247059.876 3101071.226 4600091.822 2746944.618 3738602.816 3037789.915 3028849.406 2646627.864 1856446.961 1366731.453 3026486.494 3655084.143 938343.1014 1003762.855 1560043.257 1717718.973 2803231.461 1749542.951 3306022.961 1151834.315 2806294.052 3271777.345 1061943.969 1914107.662 2635956.123 2387462.05 3112641.228 3502857.11 1320835.475 2177260.987 3425478.3 2027744.195 2583645.587 910401.5474 0 892744.805 0 3108518.107 0 1811666.119 1396389.663 991670.3908 1369119.217 1696444.679 2010506.611 2539074.639 2206584.033 3148547.908 1902964.095 2441993.274 2035356.572 2002723.691 3570069.509 2743640.053 2202863.119 3395733.906 1586453.316 2276270.556 2019732.516 3087881.541 1733145.536 1737917.093 2160758.03 2889055.728 2360082.918 2692631.491 2602238.367 2535344.271 2608650.45 2952343.105 2732207.872 2312007.101 2632312.933 2840200.201 2667258.821 1865213.839 2446305.066 2018203.946 2743603.978 1435641.869 1090124.831 2216003.995 0 2341816.331 0 0 0 4518317.83 1418114.647 1875637.483 1839521.244 2007515.581 2187378.38 2853767.613 2014050.723 3571860.91 2388616.648 1018547.963 2820257.501 1791838.58 1744943.912 3726508.656 3329612.64 2377834 2314798.897 3390394.697 2336921.443 1192036.763 2006911.928 2824272.151 2192986.741 2988130.77 1682407.001 3954577.624 3116621.915 2573414.13 3184312.865 2966770.91 2929937.755 957963.7491 1954330.015 1953838.994 3508661.711 1908242.327 1281855.743 1622304.95 1761499.437 0 889033.2232 441449.9882 2265869.062 C08326 Anthemis glycoside A M+ACN+Na Unique NA 931.2912 65.4 4 931.7889_65.5 6613769.705 3436324.961 3013004.879 2994391.588 5182601.971 5061966.473 7178063.426 5594786.731 7178816.437 6016548.333 9950151.418 7286538.686 6445619.673 9740755.533 7837383.732 7372552.412 8274243.124 7747159.225 7854979.558 8162399.176 7636049.665 7152887.511 4640448.218 7987169.097 5999260.106 4879085.535 6009857.828 7695625.111 10948893.4 10866348 8723809.043 7661631.884 7615631.132 7936144.026 10140170.76 5682408.599 6349899.671 6605773.069 6859829.432 6971392.785 9544676.097 6608266.45 7358942.023 8217804.192 7191717.891 6092760.182 1807151.186 1863972.831 2127725.848 3085192.927 2232482.208 2441883.629 3798840.886 5634842.906 7102184.485 7222336.32 8939724.021 8278030.744 7618079.511 9377085.973 9706971.547 8362142.691 10236932.88 6854084.316 10043961.75 10896211.12 9099478.116 5398086.135 8087187.198 5846081.362 8146567.69 7588091.911 3209618.494 4250294.21 6881248.444 8526110.182 9929726.06 5226466.647 6320528.429 6368742.203 7488386.349 9334741.927 8689913.988 8520333.898 8728139.631 7340724.143 7013811.492 6026933.065 6876758.735 6523863.328 6057825.414 7249899.602 5363493.102 4926624.059 1860441.955 2499874.509 2649447.703 2376395.782 2190067.988 3570889.416 2892408.599 3955590.111 6328524.929 7325559.536 6480365.853 6763375.464 5812423.351 9129382.374 9799606.012 5870620.187 9248710.811 4842789.002 9438320.6 6128859.68 8275579.667 6157935.02 7751874.895 9496656.256 8290636.584 7702893.494 4353878.92 3575172.981 6840029.44 9165979.96 6536383.805 7853605.389 7313601.059 7468698.416 9376587.915 7833776.017 7179712.407 9805350.924 6532224.859 6681973.885 10053482.06 9976559.314 8884356.783 5661558.788 7617770.024 7933432.364 5826379.287 5376166.5 2854302.091 2501981.454 2048197.668 2757974.009 3655115.96 3728265.065 3538644.142 3705910.324 10176463.62 4925233.86 5343762.648 6286078.207 7560066.197 8963586.621 7493519.582 6780804.899 6802749.743 9515962.239 7839423.231 13069448.28 7187145.598 5937080.88 8294271.32 8802427.388 8997114.806 4213163.195 5365020.839 7959143.56 6380208 7273604.4 4981379.704 8429312.312 8327706.755 8079851.981 7473431.618 9051646.866 9319212.991 7151640.856 7374285.819 7720870.137 8689114.323 5176190.914 8441767.433 4419945.579 5434976.41 3277579.902 3613533.815 1897453.922 5410741.227 - - - - - 931.7889 65.5 4 932.29_65.3 1442860.571 0 0 0 2011063.725 1351437.209 2166486.455 3049252.317 2099024.546 2344955.163 2173527.78 2528276.188 2104583.654 2611094.478 2572900.804 2355864.694 1421778.253 3708156.966 2774927.283 2473779.117 1947211.15 3060372.516 1681973.425 4438560.542 2232760.924 2086468.548 1686080.269 3224391.193 2138539.361 0 2046011.081 2446991.692 2249151.405 2636097.371 2380184.006 1624733.498 1355586.108 2136689.764 1852213.169 2396171.797 2730600.618 2579641.798 2925430.449 1891153.903 2267900.104 1742909.571 0 6853176.234 0 0 0 0 1618602.704 1534388.7 1841220.788 2375160.216 2183957.211 3219384.551 2445279.893 2202551.154 2582068.752 2912900.832 4057126.87 2595859.103 0 3147747.528 2593831.464 4371683.939 0 2457698.755 2056440.062 2304413.561 1528312.549 295010.3593 1887243.444 2364552.741 0 2552626.774 2675916.364 559205.1768 2757898.952 1482221.402 2414576.771 2776800.465 2939690.941 2030168.277 2531181.411 1991672.742 2453988.887 2836683.02 2652117.191 1958355.802 2830632.659 1080467.426 0 0 0 0 0 0 1731737.221 1453438.015 2719270.336 7084261.781 1866572.102 2668214.572 2472182.572 2465141.063 2583591.919 0 2600359.509 0 3242633.467 2515118.72 2102993.592 3421699.027 0 1396766.885 2480405.721 0 0 1853049.34 2504687.591 1738015.994 2336689.634 1653290.955 2448213.4 2076597.914 2317912.913 0 2353705.93 1902500.741 0 2334324.062 1969507.683 2211506.719 1350782.466 2317787.605 2016854.254 2841578.998 1422632.869 1451945.78 0 0 0 0 0 0 1938933.046 1264814.929 0 1018915.394 2272243.481 0 1975115.448 1893223.326 2004040.893 2607330.299 2223593.891 2204805.869 2475760.449 2301687.829 1412177.489 0 0 2501962.555 5862942.075 1268952.527 1240000.875 2174096.586 4347533.06 0 1423136.655 2365463.067 2309198.239 2476790.102 3005459.369 2425131.69 2157110.806 1294055.909 5192224.958 2060448.288 2154415.072 0 1991303.596 1410099.664 3288063.82 4700125.61 5029519.986 0 0 - - - - - 932.29 65.3 4 932.7268_60.6 0 0 0 0 0 0 1916209.024 1949715.5 0 495730.4749 0 0 326425.1579 0 2327670.911 0 1456510.759 565170.1313 0 2514163.852 1307676.217 2788026.919 804659.9376 593555.8316 0 0 0 0 2285166.128 0 1996231.563 1612609.112 0 0 687284.9391 0 0 674089.9052 844975.8213 2235776.115 744882.0317 1492008.228 0 1852408.968 2368465.72 0 0 0 0 0 0 0 0 0 674338.8242 1693025.219 467225.8193 1223609.5 826876.2335 0 1811609.352 1078828.786 3032470.962 898813.7805 2385143.32 1986990.346 0 1699874.613 1756830.341 0 0 0 0 0 393213.2639 0 884691.3503 0 0 562015.861 2333128.073 823555.6821 0 0 1724774.21 0 1706341.384 3841250.496 288564.1165 1108132.417 1176269.452 614782.0653 0 0 0 0 0 0 0 0 0 0 0 0 0 473834.6068 0 908164.2012 0 0 0 545933.4607 0 0 0 0 557882.0528 0 0 2442714.954 0 0 543117.2781 0 570066.7423 1520972.967 2323692.64 0 1219617.004 893596.0154 0 2129890.229 0 0 0 4325436.721 719044.9939 1362002.85 0 3297563.683 728091.5151 384202.1297 0 0 0 0 0 0 0 0 441251.5441 0 937890.799 657082.1085 0 1527480.931 0 0 0 1903051.521 0 0 0 0 0 0 0 0 0 0 0 0 742993.6494 1945099.582 1296064.706 0 0 0 575439.464 1089252.806 0 1234533.341 1849166.786 1007714.867 0 0 871110.181 0 0 0 0 - - - - - 932.7268 60.6 4 932.7875_65.4 0 0 1240477.662 0 4055916.995 2970745.277 0 0 3799773.821 3087875.123 4395675.334 3777223.131 3785423.724 3586316.366 0 5143339.753 2670096.821 3551177.111 3429209.927 3066411.09 0 4096652.654 0 3468400.843 0 1524368.025 2542524.062 3131785.962 3531325.925 3310722.21 0 3030173.001 0 3677555.119 2313635.565 3373791.318 3599174.64 3521419.726 2264007.599 3744865.767 3657374.538 2703497.093 4158705.313 3162583.85 0 0 0 0 0 0 0 0 0 2163386.762 3777580.459 0 3306038.959 3673538.065 0 2994054.013 3394071.574 4921087.239 0 2865593.17 0 0 4364254.815 3514069.116 3436436.077 0 0 0 0 2272842.493 2899294.189 3225758.468 3658531.153 3329767.303 2204053.806 3030693.979 3055933.452 3212729 4111929.147 0 3469808.14 0 2998760.66 0 2889540.818 2564661.029 1566267.175 2565063.542 4819766.439 3850733.959 0 0 0 0 0 0 0 3067401.807 1969408.666 3951481.322 2533957.956 1907782.799 4213563.068 0 0 0 4124769.91 0 4371314.45 0 0 0 0 3786882.163 2678024.904 2666275.558 2371889.837 1220402.866 2327975.147 0 2424227.097 3253689.031 0 4271245.407 2969438.407 3117032.812 3554150.645 0 3183089.119 0 4216052.321 0 2702917.253 2755032.13 3748969.837 0 0 0 0 0 0 4663971.321 0 0 906904.8212 2113985.694 0 0 0 0 4771452.912 0 4316427.221 3164073.266 3146121.722 3524599.097 3978075.278 3428321.423 2835895.684 3214412.573 0 2936559.558 0 2732518.836 2340366.2 3121568.062 3852233.206 3489746.419 0 0 5082219.444 3950289.005 0 3986846.425 0 2186379.249 3131428.977 2944161.438 0 3890210.461 0 3113484.175 2222402.761 0 0 0 0 - - - - - 932.7875 65.4 4 932.983_60.4 0 0 0 0 1526220.561 4540179.794 811762.9679 1838048.21 563491.3731 0 0 0 0 954697.9324 654192.5453 752654.687 598707.9358 990236.2061 0 0 0 1505235.349 485274.2896 883061.1354 3299449.098 3548815.75 702560.7696 0 1070170.588 853464.7631 911585.5684 0 1279130.554 1136013.747 1013339.726 0 0 1089409.96 981023.4693 1382687.377 1228315.208 2192589.152 928825.9679 0 1160594.477 1224718.917 0 0 0 0 0 0 1690950.869 1500927.877 1615563.261 0 0 0 1075263.871 0 0 1690670.238 1812345.316 923191.0951 1195393.052 2388637.926 0 0 0 807988.6349 1674774.33 2466577.379 604131.0395 0 1213135.188 0 1539545.926 0 0 811398.8452 0 1704406.022 817618.6039 1315982.094 1757396.364 0 650833.1598 1441844.045 1091163.977 1772454.251 1775975.874 902983.3382 3049966.843 2826884.833 0 0 0 0 0 0 1272288.64 429029.5773 0 838356.5374 1358506.046 1319001.317 352429.8256 1754335.246 1278674.407 0 0 0 0 0 1256902.832 1217219.309 1834903.696 613824.0274 1132586.436 0 878455.4089 1078929.977 0 969794.1305 1487965.158 1160676.356 1110997.108 1430888.352 0 0 1452468.015 1046981.582 0 1509326.218 0 1511486.485 1137712.814 1905627.603 0 3202551.573 889914.8591 1640668.545 0 0 0 0 0 0 534348.5286 0 924131.3416 610813.2189 0 891379.1329 0 0 0 1016008.148 0 0 1430830.616 0 1711091.245 0 0 1084605.044 0 718043.683 529327.2949 1437004.141 1012938.274 0 0 0 1727291.777 992761.6239 1531596.69 809923.9972 1628140.34 1528584.886 1545958.754 1096371.271 1369520.693 0 658990.6648 1397810.406 1492697.329 0 0 0 0 C18809 Temefos;Temephos 2M+H Unique NA 932.983 60.4 4 934.6404_25.4 2628234.818 1410755.907 1419362.339 0 1382777.994 1070925.396 3349172.2 3755931.322 3881616.749 5069115.729 4974913.173 2833666.116 9326364.834 9780163.641 3449057.804 6306873.869 7486410.375 4355969.818 6672564.213 4005919.257 4849105.509 0 5282705.048 3431261.148 1339298.844 1408888.475 5738363.846 11875917.18 5104510.485 0 7450446.554 4486159.946 6983815.92 6150015.913 8161371.941 4276509.429 5193429.004 8501356.039 6212024.98 4492133.385 3892685.488 4794834.394 3312047.448 4691241.793 1912666.027 2164909.004 0 377863.0082 1135975.175 2224357.329 0 0 192138.7206 621500.482 8046218.086 5097101.719 3742154.903 2444132.757 3913063.51 2925131.083 3452806.451 1516006.437 3670838.594 7028367.901 3436738.826 7431984.759 4264683.553 13402687.22 3450456.622 4142763.076 4370854.805 0 1394755.28 1506457.82 3876406.184 5301477.994 4282259.762 8435275.62 8009569.242 5736734.121 5261696.045 9077603.397 6536405.969 5133676.477 3533404.159 1210884.442 4042554.054 8706799.308 7902505.281 7853419.595 5661389.736 0 2066358.924 1486298.496 0 0 5007956.404 3558089.825 2510067.898 2009580.137 1676417.548 1835643.273 4791377.226 4789342.433 4743500.166 5566979.156 4108241.968 4984739.868 4127082.608 5605253.387 3504186.86 3922662.597 4639261.392 4503965.08 5088614.111 7233277.6 4047753.034 5597907.748 5331078.629 4150464.004 2396687.045 2139863.871 7154216.336 3261574.186 4135579.309 3008114.981 8351006.083 4856452.341 7883747.577 2589565.817 6209166.525 8199552.232 11832006.42 3787854.877 4643393.008 3577227.429 4551483.959 3676841.925 8257304.339 4624146.485 2282869.212 1790583.142 2655764.48 3810333.494 3990182.622 3351151.117 3444205.059 1859454.72 2533903.318 2631612.587 3985610.554 3008552.97 2710740.913 3531629.169 4100565.752 3562548.016 0 0 5538404.169 7898174.623 5459335.139 3694367.86 15852302.17 0 0 4654293.9 0 2804059.254 2838443.564 3271456.784 9778862.688 0 3829699.579 2680426.595 3423998.669 0 0 0 3148179.243 4786560.896 3030897.04 3183999.541 3702505.479 7884959.112 7202530.141 2706326.057 2775323.183 2552480.186 2308303.518 3432932.773 6906678.664 - - - - - 934.6404 25.4 4 934.6967_66.7 0 0 0 0 907071.3939 626714.5761 2957512.123 4170200.346 1547682.617 3105061.356 2797557.735 2859286.088 2614239.636 0 5769881.114 2546453.233 2003970.231 1484198.807 2555768.097 0 1053618.703 0 1389968.634 0 0 0 1877207.672 1938438.984 3545261.325 0 2114643.817 3178947.274 2963597.285 2896812.273 4684198.256 0 2291354.994 3292605.896 3155216.365 0 3954880.791 1818321.888 3159732.925 1796380.459 612005.3567 1239450.845 0 0 0 0 0 0 1433694.945 177840.3501 2414695.74 2604974.645 2204136.657 3495091.37 2972975.203 2584157.149 2397295.763 4612506.488 2501480.24 0 2313135.6 2941122.854 0 0 0 1373841.781 3235447.037 0 666048.8453 86674.63665 3587025.824 1844743.862 4535436.081 2134342.75 3035632.19 3890112.817 2308873.917 3976303.862 2359362.798 3462091.637 0 0 2831427.919 2268987.02 2754154.348 3219931.297 0 0 0 0 0 0 0 0 0 1006354.1 1378990.549 350806.6096 3224573.898 2578833.272 3449762.788 4823911.827 2457230.747 4890298.578 2439759.39 0 2774579.943 2080024.034 4355824.026 1892140.676 2634664.929 2134513.204 3018723.233 3109566.279 0 3158214.577 404210.1762 0 0 0 4177620.392 2213208.191 2994641.352 0 3841501.801 2616576.689 2998403.921 0 0 4420605.198 0 0 2069467.739 2008778.3 2138784.536 0 452689.8876 464054.6788 0 0 0 0 0 0 1298814.898 1055547.701 3304156.313 3051183.322 0 0 0 3022206.301 3435713.646 0 0 0 5942491.644 2389629.042 0 0 0 3285688.287 0 984087.7563 760387.6502 3771238.285 0 0 2979259.933 2132948.156 0 0 4137692.231 0 0 0 0 1723081.335 2253327.357 0 2740003.471 604442.9955 1047410.031 0 0 0 0 - - - - - 934.6967 66.7 4 934.845_65.1 0 0 2193493.203 956368.5665 0 1792115.069 0 9808516.778 2896146.216 3272426.957 3927539.496 3924274.228 0 0 7156868.476 0 3050198.947 0 5578328.422 2777230.983 4587779.276 2111785.261 2085005.431 2728204.824 1644906.038 2678189.574 0 3864262.323 2306812.883 10693193.11 3086055.82 1686955.279 0 3327180.657 1329842.514 0 3875257.496 1766959.265 2012038.618 5441857.352 2848350.168 4290622.053 2653823.649 2192600.03 1964528.067 2126859.355 0 956126.9301 0 4854520.796 0 0 0 710329.7955 4996949.198 2061890.353 2335928.408 1555029.552 0 3141899.46 0 0 0 0 7131704.928 0 3514412.4 2591119.852 0 1343451.22 0 5100878.123 0 0 5343978.884 4271705.862 0 5011690.522 0 0 4240174.095 1883445.378 6691460.056 4986590.663 6658489.5 1697686.3 0 0 7434652.301 0 0 2107408.988 1638025.219 1870054.746 0 0 0 0 0 0 930897.5481 1205758.496 5070759.155 3936410.975 4819811.219 0 0 0 0 6547900.51 0 0 0 0 0 0 0 0 1741144.732 0 820140.3788 2247917.606 0 0 6513634.156 0 7928702.641 1033992.444 3992727.018 1758963.779 6212675.243 0 0 0 1569811.165 6658841.514 0 1733277.237 1884572.684 0 1619518.146 0 2279100.08 0 0 0 0 0 1558590.577 2895908.801 0 3422840.057 0 0 0 0 0 0 0 0 2887769.946 2866148.903 2058200.009 4031912.821 0 0 0 0 0 0 0 0 0 2896260.341 4265775.616 1978308.203 0 12719135.05 3012007.292 2262579.755 10299105.96 1934849.784 0 0 3136813.692 2271296.327 2609020.387 0 1976870.799 0 3852787.664 - - - - - 934.845 65.1 4 934.9209_61.6 0 0 0 0 0 0 1382752.161 1865448.183 0 1513137.654 2645700.043 1696187.004 2223955.066 2108251.413 1272562.693 3585429.821 901158.6701 1793460.988 1326733.741 2537541.378 2864179.913 1562920.395 742796.9015 1169928.634 0 0 669782.2151 1200313.692 1764501.411 0 914406.1361 784678.6323 1446257.899 1868913.639 1663208.066 0 0 925581.6662 1536281.358 1431044.526 1268233.584 0 1142136.901 1261923.421 0 0 0 0 0 0 0 0 0 0 1588896.699 798856.5034 2163626.926 1123799.564 1526311.826 1405456.431 2184207.687 2065584.079 3358571.839 2509216.16 1189999.286 1660770.121 955416.8043 1483469.209 2174793.627 833219.2307 757220.9482 525668.0792 0 0 1785087.463 1098603.965 0 1168382.967 2642733.336 1412668.957 883802.1693 2123239.724 1254621.548 647428.6167 1836053.268 1410894.648 2266121.491 1995944.487 726925.0275 2737389.052 0 1602278.015 0 0 0 0 0 0 0 0 0 0 776629.3935 936511.3059 0 1443141.002 2121815.093 1581148.051 1747635.004 0 0 3523900.868 2276592.451 3853204.512 3138181.301 2552518.172 1834955.434 3358967.498 1097737.037 1477431.603 0 0 2490359.668 2488743.733 1115915.439 1656647.454 1796624.645 1152479.213 531104.6407 898539.963 1058477.766 1144123.052 0 1591793.629 1081548.338 572455.6154 2414843.497 0 686620.8022 0 0 0 0 0 0 0 0 0 0 0 0 0 2511430.863 0 3336042.857 0 0 0 2216855.05 2623294.99 0 418627.7125 0 0 0 0 0 0 0 0 0 1946551.141 0 1464241.184 717338.0344 0 0 1896496.037 0 0 3024725.355 0 1076065.13 0 0 0 0 0 0 0 560724.1945 - - - - - 934.9209 61.6 4 935.1784_61 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145648.5253 2575055.615 0 0 0 0 3749273.495 0 350725.8516 0 0 143404.5951 0 0 0 0 0 2284412.087 0 0 534981.553 0 1520940.147 715533.0414 0 0 0 0 224537.0466 0 0 0 0 0 0 0 852493.7833 0 2065819.243 0 0 0 0 0 0 0 683934.3321 1941139.147 0 3360844.935 7078878.777 0 0 967579.8962 2033356.584 1540303.405 1115598.477 0 3465579.032 815085.57 4132695.552 0 683538.5317 0 826692.2805 693102.3812 696097.1929 843904.6801 0 0 635856.5263 659582.0677 727526.7122 895092.837 824067.0386 1100013.465 708525.7942 0 0 0 0 0 0 837934.1125 915742.1547 0 0 3426277.018 741255.4783 412051.7887 0 0 0 939300.6573 0 2669577.914 756631.1733 1713013.774 935619.751 3204169.755 4698321.84 729611.1435 1611003.941 661406.7637 787670.7579 791401.3198 540038.7229 0 836776.5446 0 1093300.936 0 0 1110320.059 957729.9366 1108172.091 1018531.47 885844.3312 926782.9575 827560.3882 1147492.358 640918.7698 1278980.895 826529.9132 1013565.105 0 0 0 0 0 0 1256287.153 0 1523756.178 1684424.628 546992.1552 0 2455284.905 2351622.75 1562483.725 1744261.467 2538713.774 1877710.713 1470930.273 0 1006382.505 1654077.586 0 2248481.1 0 1058807.688 1707942.576 1648266.41 2143846.247 830803.6718 4196432.725 1698380.111 1629537.873 1532293.989 3798067.908 1867983.246 0 1774693.176 2070307.442 867081.6737 1191279.906 1123101.527 0 566170.4813 1602333.1 0 0 0 0 C03231;C12324;C14144;C19682 3-Methylglutaconyl-CoA;trans-3-Methylglutaconyl-CoA;(E)-3-Methylglutaconyl-1-CoA;35-Dihydroxyphenylacetyl-CoA;5-Carboxy-2-pentenoyl-CoA;23-Didehydroadipyl-CoA;34-Didehydroadipyl-CoA;cis-34-Dehydroadipyl-CoA M+ACN+H;M+NH4;M+ACN+H;M+ACN+H Multiple InChIKey=GXKSHRDAHFLWPN-NTEUORMPSA-N;NA;InChIKey=ZFXICKRXPZTFPB-RXRSPUQMNA-N;NA 935.1784 61 4;4;4;4 935.6424_25.6 295918.6258 0 0 0 0 0 1349931.007 2688523.258 3247820.92 1923232.505 1493141.637 3181197.857 4972624.73 3180763.035 2297443.306 3138604.009 3973798.957 2005592.25 3294182.257 1342389.587 3838090.773 1036554.664 938102.0062 2246602.339 1107840.305 78629.83342 1945484.749 3011558.762 1918087.437 0 2442477.289 1361162.935 978978.4697 1744558.781 4111541.14 2039422.186 1826922.069 5068755.44 2299074.371 3033146.534 2081434.5 1662369.1 285805.3166 2455328.042 146944.1922 115692.5882 0 0 0 671915.8248 0 0 405518.1668 307779.1779 2850640.773 2622676.859 951539.5472 1416144.371 1234828.324 2068207.812 2119435.099 954545.2793 2708797.618 1103041.936 1870099.713 2871699.868 2011043.677 2816464.798 2746818.654 1357411.185 1719029.003 2012048.258 553921.2366 407786.1666 2052112.601 3592209.689 2521053.183 2524011.278 812554.1569 1209733.622 2594765.707 2274571.346 1582781.654 1382789.176 1675789.46 1845776.469 1927469.57 3323051.226 1356259.058 2984587.662 1233328.83 3041398.529 457326.7867 431128.0162 6069760.898 0 1067432.231 620581.1434 380434.9368 412121.7036 252254.4902 252410.8464 761544.6513 1307998.323 1964322.514 2122768.152 1674289.951 2816902.148 0 3447791.596 1946943.367 759607.4765 3047886.462 2339013.241 2858362.547 4199914.246 2785127.966 1660643.509 2221447.739 807871.2522 422570.8832 447982.3602 4609439.222 2720418.732 1867046.711 1371441.311 2168373.872 2597845.726 2431668.154 1208914.844 4335728.947 5129243.91 3048821.691 1447911.815 2154001.075 1406218.08 1316206.853 1775610.487 6793228.464 2356769.764 372379.1705 354876.1702 483645.9464 435383.7103 740979.1905 947245.4757 1178300.756 1238678.849 967848.8551 976809.5585 1469935.83 0 1286807.486 2140387.012 1825865.511 1504692.091 0 0 2353508.857 2212278.816 1780961.843 2830194.723 13313990.84 2753839.493 0 1427316.329 1634709.433 975018.0333 969957.6179 0 2063698.039 2607088.846 1769059.278 1795438.396 1967551.826 1948003.247 2047346.594 952600.189 1639870.699 1911924.743 1761287.796 0 2155219.409 2004416.569 1874688.77 1036933.078 953130.0374 767729.5561 892613.1879 1077289.394 1986780.788 C12552;C16891 Oxethazaine;Oxetacaine;Callystatin A 2M+H;2M+Na Multiple NA;NA 935.6424 25.6 4;4 935.804_65.5 16896178.28 9420813.211 8227361.475 7776479.745 10943649.56 9970522.294 12207042.28 11483915.15 17231484.39 10409834 4344522.581 24844119.65 15994706.95 13640511.44 16603344.37 10990023.49 18775835.17 8329812.098 18737149.96 11519880.35 9324844.461 16429976.09 9709228.327 22496640.67 15063985.7 7493328.709 11472859.71 15132094.01 17185149.54 18648253.57 17875082.47 21708107.81 13144635.32 14538878.82 11198032.67 13527017.82 12417234.48 12976923.79 8102153.253 14496814.2 19675497.97 14333946.46 7734213.074 11891059.85 7134794.699 6270309.787 1657035.27 1819863.688 1467142.935 5035605.856 4584334.412 4876446.314 15679748.88 7881162.866 10227118.12 9720387.153 17257297.5 14450645.64 18683740.06 16901260.12 30298229.1 10318569.57 25952949.1 10941581.27 21734351.19 22595872.93 17082319.4 13085051.72 15072327.12 9048595.096 9743078.554 16198642.19 7108530.443 7086393.272 11632332.42 11992666.8 13069359.88 8076362.345 8769589.07 9510670.585 13082835.79 13237206.48 12927126.71 16840402.65 9462543.09 14343023.88 23523868.25 8859886.012 9367500.416 12364161.53 8667274.788 15143293.64 7237012.716 7019404.993 4093209.722 4074637.974 4394399.622 4342313.606 7339387.171 4448298.036 8067211.898 7431838.405 10592251.48 11247884.93 9575850.045 11101087.85 10184811.73 31632977.26 15438196.53 19263596.95 26482318.06 19435126.46 16717384.43 9595722.181 9391352.565 9817603.118 15149177.42 27425315.89 9298612.997 16145306.57 7807491.454 7876420.379 9722949.982 15469751.69 18830781.2 8952340.935 17530801.13 19548519.53 12646795.15 13089769.94 9709705.12 9669115.657 16753044.49 9370850.497 8554514.804 9894557.405 8761140.906 9113672.231 14837597.85 8995711.167 8160205.904 7563062.82 4200229.795 3811205.546 4332543.715 4850281.206 9203890.135 5897165.038 8143696.262 8065490.963 10377855.29 10518907.57 9614073.617 9885780.228 9329435.584 15473515.74 17241469.24 10658386.51 19484161.66 14787365.41 10523430.02 19104378.64 14869637.84 16130000.98 18803123.79 9940807.343 19873512.25 8241675.307 7729451 15415329.01 9765035.51 21890227.86 14262319.83 18999470.76 13561880.59 9879691.127 10944031.96 15204913.43 16151785.1 9165998.036 14522269.23 18274857.96 11634656.12 14534850.57 8834292.779 8744895.736 8714407.42 6120491.972 5828174.554 5043999.252 7346280.934 - - - - - 935.804 65.5 4 936.3064_65.6 8937266.845 7269092.604 5502559.309 5756215.6 6115079.523 6522580.28 9104457.159 6575256.272 8806712.877 7562974.578 7790572.686 10335734.2 8032494.961 8849083.336 8460710.431 8670719.658 7619743.777 7874375.308 8591697.118 7771866.948 7530685.596 10029929.39 7392618.751 8426201.417 6844527.018 6079262.092 7280881.693 7776098.008 9202513.825 10106804.42 8485441.726 9068444.406 6573230.194 10436267.11 8603405.478 7592967.247 6450500.043 8166665.632 6740689.375 7732768.385 8765740.114 8178251.532 6893130.671 9508421.942 5827494.367 5326014.073 6690417.448 4766267.342 8985109.051 4116108.789 5666147.675 4759335.071 6805333.067 6423845.411 9331676.297 8183275.255 7892170.934 10212372.29 9467694.447 8569932.498 9605911.682 8068334.373 11012528.42 6387537.392 8231683.267 9378357.954 8504326.132 8120764.323 8155466.037 7243176.399 8003417.573 8788314.516 6578878.738 5801568.737 8543478.285 7896220.444 7089758.281 7059847.626 9042311.543 8092472.036 8031038.388 9167603.087 7893851.05 8281823.378 8654356.447 7618534.648 8443312.657 8893192.798 7840499.764 8450591.148 8435385.67 8110651.75 7159333.454 5735497.109 4324414.996 3082015.93 8752233.097 7709798.776 3403274.546 3860556.304 7037673.118 6664956.415 7148045.455 9019037.491 8709225.821 7656349.71 8385881.438 8517575.172 7086325.254 6729304.961 8511611.213 8948297.344 10628430.13 8578987.819 8342266.062 8808741.965 9426419.793 9974130.372 7837888.789 9239954.967 6191796.019 5547161.684 9436015.399 8921006.752 7328181.167 7988348.187 7207790.819 8342643.784 8729867.179 6947907.928 8570318.016 8355144.569 8014744.744 7713213.634 7686298.321 8886533.157 6850292.962 7022912.635 7655482.555 7686138.085 5521628.791 6741366.582 8432471.288 4211362.685 8710826.951 7479383.868 5445655.574 7301388.756 6628524.993 5611726.294 9310728.506 6621011.972 7100887.681 7385913.819 6952865.665 8494915.351 8883597.787 7915324.163 9184951.036 7953383.518 8880326.873 8646860.884 8585741.512 9953170.063 8690102.696 7720845.466 7037633.338 7775597.54 6233204.814 6606156.697 7537142.805 8111310.43 7753869.81 7016019.579 9201969.869 8141296.314 10025059.45 6555145.336 7024651.052 8326934.592 7654897.208 6634282.192 10779496.71 6212085.678 8517555.597 7434315.52 7146592.082 5859564.594 6736812.327 8185354.35 6741291.403 - - - - - 936.3064 65.6 4 936.6454_25 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19997224.25 4390661.64 0 862162.1887 0 2448493.141 8729631.31 0 1583597.721 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1078999.32 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 679317.1083 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3216487.398 0 0 0 0 0 0 0 1208046.989 0 411843.5275 1617366.817 763922.4199 0 0 0 0 0 0 0 0 0 0 11668018.34 0 0 0 0 0 0 0 777668.1864 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 693924.8698 0 0 1311780.203 0 0 0 0 364463.1362 0 0 0 0 0 0 6925225.221 11456896.91 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1885955.681 0 519927.7189 0 0 0 557683.4636 - - - - - 936.6454 25 4 936.6819_26 0 0 0 0 0 0 2407488.267 2387372.963 4671661.303 3974678.05 3483998.449 4680375.076 8134452.459 4306350.574 5128393.976 7168917.272 4472777.204 4647437.404 4214220.867 4438609.359 4258518.159 3839482.699 400626.3441 5673469.915 0 1939342.848 3702259.246 8369546.23 3536433.387 0 7368352.262 3190894.855 0 2642825.829 5419294.74 0 5156699.905 4723438.063 2660000.436 4706702.635 4178703.462 3865789.45 2251899.584 4283538.511 0 348549.5666 0 0 0 0 0 0 173245.2018 0 5769646.204 0 357237.2281 0 5591081.889 3426685.951 3237198.696 3107635.904 6397292.443 0 5211486.377 5088304.47 5531835.941 5700071.643 5251663.025 3610125.329 6507544.62 5815323.082 0 21966.35614 1432304.736 5493488.536 5827683.91 4262778.924 4652412.138 0 5345977.162 0 7603289.569 5033172.963 6587903.126 6124770.962 3566024.291 4701609.964 3899044.766 2297193.168 4048613.776 5606197.207 0 0 0 0 0 0 0 0 0 0 2559570.339 4464667.303 5161004.529 2096924.664 6616341.669 9423656.621 5800312.438 5686792.302 4561383.792 2695119.573 5225244.464 3776479.534 7006632.231 4142378.228 3769871.149 4480042.366 5603642.966 4255012.929 0 2528192.311 0 5592953.824 4212006.921 3444575.037 4739730.25 3600224.014 7599434.077 4272128.89 4554906.328 4326418.695 5155400.098 7714933.524 0 3556611.293 1939103.268 3496112.239 5971747.499 5225775.037 0 0 0 0 0 0 0 0 0 0 4551168.365 3490919.555 1875314.898 3015436.212 4789597.875 1888549.439 0 0 5668711.749 3209472.196 0 2929618.712 0 3177465.351 6172299.754 5299422.361 3806918.7 0 0 4414132.75 3889756.373 7720972.243 3569773.145 2855837.627 3756536.357 7859477.07 2924171.311 10051331.57 5977506.876 4832170.412 4641697.829 7040879.82 3421120.286 3832611.093 2580429.555 794806.4387 0 0 0 0 0 - - - - - 936.6819 26 4 936.694_66.8 0 0 0 0 866959.1039 1937534.934 4348191.475 3156342.63 3618108.003 4694764.328 3954891.957 2661738.121 3633225.315 3585609.152 3304086.604 3005417.153 2620929.27 3563323.263 4045188.018 2906200.708 4289232.6 5788197.128 917800.5063 1456059.371 1390630.809 1511131.794 0 1172527.327 4179936.47 0 4128993.41 3248422.709 3187188.967 2279243.183 3161470.979 3163271.694 0 2805698.334 3025355.48 4472936.928 3566495.31 5088510.073 2765569.165 4799648.731 0 631282.4422 0 3202383.261 0 0 0 0 817425.7779 975397.9436 3962712.389 3951850.234 2159833.749 3444967.72 4192699.954 3045878.704 4452062.31 4047430.135 4037483.66 4822702.913 1775744.092 4690151.064 4013944.971 2857640.181 3259593.245 3615746.842 0 4625848.641 613689.8083 1148879.613 1455588.005 5174066.341 3713906.169 2835458.71 4067101.976 2968481.306 3970880.148 3541608.328 2531850.249 3686288.356 3830592.567 2870346.943 2982677.407 3691048.976 4295678.659 2488272.225 3757821.121 2733998.553 456577.1118 933686.4324 0 0 0 0 0 0 1360881.942 978784.2394 4664870.442 3672784.984 3130214.857 4166078.983 4681291.597 4847161.942 0 0 4099935.344 3068643.085 4985652.789 3040893.386 4080715.424 4303718.98 4196362.765 2545185.774 3895202.724 4831000.016 570204.6706 952262.2757 0 3785020.133 3425195.948 3860798.001 3931836.4 0 3605344.671 3064007.202 3647429.905 3978350.169 2232690.683 3464816.039 2406557.925 3040578.407 3004945.069 5196566.821 2383576.362 1305000.911 973452.2706 847057.6304 0 0 0 0 0 0 1264257.405 1299676.407 4964543.497 3013353.32 3262304.261 3766766.808 2443225.422 4465660.737 0 0 3245894.545 3620286.265 0 3879083.572 2486612.787 5001494.037 4943578.36 3094296.468 3414230.371 1477724.202 1435686.193 3670672.926 4340950.114 2524230.132 1352192.511 0 0 4186944.67 3361068.581 3574514.26 4690551.968 3146826.888 4012978.232 0 3281436.85 2717612.81 3790350.127 1434117.074 1284739.709 0 0 0 0 - - - - - 936.694 66.8 4 936.7534_63.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4295782.058 0 0 0 0 0 0 0 0 5439619.397 0 0 5833225.903 0 0 996849.6005 0 0 0 0 7972199.392 5840694.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2973995.824 872434.6427 0 0 7886977.841 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4487836.182 5109027.428 0 0 0 0 0 0 0 2502771.691 0 0 8441722.256 0 0 0 0 0 6599604.358 0 0 0 0 0 0 0 0 0 3700516.839 4154863.72 0 0 0 0 0 9633335.304 0 0 0 0 0 0 0 0 0 0 0 11829496.45 4836548.578 3207573.96 0 0 0 0 0 0 0 3981304.578 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3825463.4 2657406.742 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6473124.181 5122124.852 0 0 0 0 - - - - - 936.7534 63.8 4 936.8033_65.5 11805398.23 7489559.154 7962183.243 7382453.128 10005764.35 13582625.22 14105278.83 13050579.89 12490219.4 12839821.34 11385891.72 13665254.89 11698991.45 10521371.98 13238263.6 13006103.64 13102014.97 15168547.76 13950010.52 13876836.18 10886342.56 13489593.99 8095190.033 13704172.16 8577567.752 9966246.768 14090668.66 9576372.14 14199335.37 14779695.42 12504834.29 12209785.44 10416605.64 12771155.59 11906646.46 12799509.95 10652502.11 13186330.5 11826735.04 14764795.18 15722639.58 13804274.77 12170270.88 13098340.39 8048690.403 8039248.878 4856112.54 4767378.757 3607901.702 6692672.577 6805534.08 6612119.457 12543623.48 9818642.127 13344609.43 14016650.58 11914929.67 12648763.77 12262919.23 11950928.03 14288833.17 15259948.71 19064090.77 10812674.05 15128480.87 13335872.23 13440837.74 10553409.99 11976178.75 11565695.95 15171403.73 11924636.36 8169899.954 8338582.185 14284112.56 13259292.94 10896786.71 12239594.58 12190056.04 11398833.31 12562595.45 14806703.48 12621438.89 12077551.56 14004045.17 11612702.28 12338214.18 11327154.87 12838081.44 12077872.72 10907616.3 10997136.79 8404964.011 8351281.734 4778194.594 5927199.669 5911667.986 4419655.583 6626752.04 6276020.181 8212586.768 8254480.236 13312904.86 13596879.2 11053536.13 10840407.09 13193816.96 16106016.9 14186319.67 9422554.433 9873668.142 14960979.19 15684599.43 11558785.12 13250568.41 13444574.07 14569801.73 12100295.08 9604308.039 14217348.66 9280548.077 8566339.704 12024184.17 15199778.07 12483003.87 12941965 14019189.07 0 12000892.24 12033815.29 12079303.21 14342393.2 13172982.6 10569136.85 13675532.46 14449684.39 12410647.84 12740716 11392970.83 0 7604801.303 8578101.332 6370117.591 6142322.428 6378395.132 5601715.185 7936483.259 5325191.225 7136278.768 10113018.21 13894454.21 12768994.53 11042501.81 9116844.207 12924482.86 14850400.97 15741468.83 14243858.3 12128337.36 11646082.25 14657449.16 14130462.33 12531858.64 13503079.25 13139456.11 10923198.51 14618661.27 7493760.703 8785850.24 13926393.08 12687405.35 13610037.75 12673422.36 12759203.33 12647602.44 13168677.92 14595073.52 11921918.09 11118696.63 10843531.75 11543802.99 12182007.61 14770095.35 12416781.8 10146358.48 8676912.777 9576495.944 7770597.706 6464530.284 6654244.025 8937971.345 - - - - - 936.8033 65.5 4 936.9182_60.6 0 0 0 0 0 0 370217.9845 0 0 1273945.462 1421883.257 1385380.469 766061.4248 1173513.516 481624.4982 1136284.529 0 0 1158145.647 1144589.86 1367250.661 765378.5516 0 879505.2391 0 0 0 1430297.099 0 0 0 1032233.101 0 0 398499.9461 0 2514603.676 745524.4838 598210.2322 959947.6742 1122127.057 0 743028.1613 872433.7241 0 0 0 0 0 0 0 0 0 0 1285380.104 1310538.074 0 1115013.25 0 1599244.785 0 0 0 0 0 0 273240.6194 0 0 615726.5867 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246079.9736 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1206156.248 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 936.9182 60.6 4 937.1756_61 0 0 0 0 993658.151 962163.2146 0 0 2412507.74 0 2245467.263 3919048.337 1443644.306 0 1831525.405 492121.7442 2156704.543 567626.8567 0 0 0 0 597196.7661 0 798898.0668 764491.292 583349.6607 3207796.399 0 0 0 0 663024.729 573987.7731 647046.7362 0 469975.9156 728035.5994 455661.249 873009.9381 0 0 1695409.659 2453978.319 1014582.492 769334.6694 0 0 0 0 4167091.891 0 450502.7554 640936.403 1082303.774 2387043.69 0 0 0 0 0 2611627.671 3321451.432 0 654174.8799 548387.2361 0 435171.8359 3601364.593 0 793360.6532 751061.0319 1200914.574 1097756.122 0 602010.8863 0 738235.6132 2219181.925 267543.1228 8613154.339 665680.6745 766331.1115 872677.3768 829737.9302 2246985.291 0 470730.2873 1202928.83 1314483.198 1501452.487 1176401.595 1744395.558 2030320.312 0 0 0 0 0 0 1087429.749 1021817.954 0 1209965.439 546422.0941 790667.5121 121354.4796 3196282.311 0 0 0 0 1195992.212 599110.9167 406936.1404 1436265.38 0 625693.7249 4699177.292 0 1064185.874 439215.0189 2440083.049 788819.1617 2498107.767 716518.4917 464386.0219 950333.269 6754428.725 0 1140581.605 1012707.269 1000759.213 1476136.496 1382033.341 668171.7273 911673.0579 1490791.201 1328501.701 2869007.672 1653196.974 1738121.331 0 0 0 0 0 0 260416.8703 263934.1135 1638798.014 922382.3885 946725.311 1091487.408 1056047.194 2153208.854 1806421.105 827834.5785 676532.6953 5193689.342 2037004.633 1089752.913 0 1195120.669 0 1328735.918 0 247606.3845 0 2841289.61 1549612.359 2116295.841 1213569.786 1107914.686 2592837.739 1374196.211 1609507.65 696981.4805 0 2095643.611 2243160.035 2529952.508 1114258.417 591140.7592 1747741.264 2530224.637 1485973.34 9883720.818 0 0 0 C06322;C09809;C09810;C16833 Cyclohexa-15-diene-1-carbonyl-CoA;Cyclohexa-15-dienecarbonyl-CoA;S-15-Cyclohexadiene-1-carboxylate coenzymeA;Cyclohex-25-diene-1-carboxyl-CoA;Cyclohex-14-diene-1-carboxyl-CoA;beta-Phenylalanoyl-CoA;(R)-beta-Phenylalanoyl-CoA;(R)-3-Amino-3-phenylpropanoyl-CoA;Amino phenylpropanoyl-CoA M+ACN+Na;M+ACN+Na;M+ACN+Na;M+Na Multiple InChIKey=IHXBZDHPKCDGKN-VBDPZXIHSA-N;NA;NA;NA 937.1756 61 4;4;4;4 937.3051_65.5 3227134.67 2235972.478 2277103.695 0 2820817.025 2538063.637 3321226.779 8503105.775 2489950.116 2944034.096 2301802.577 3012804.714 2961943.14 2358609.592 3103478.072 2978091.52 2903711.344 3183992.21 2942587.989 3147181.403 2335471.657 3676384.501 2121357.306 2692083.59 2637893.26 2100733.478 3256438.982 3213691.051 2741549.385 2890830.835 2852793.043 3032869.164 2597422.506 2475180.028 2618144.007 2322031.877 2475220.333 2400117.21 2781544.785 2782366.258 2935076.376 2760388.237 2446118.83 3539226.065 2644225.339 2238898.921 2165021.183 1660582.332 3266986.974 0 1051921.698 3157900.137 3240477.561 2580750.069 3985503.758 3597640.219 3511029.613 4933296.316 4311179.852 2582091.068 4756491.507 4152756.19 3008329.495 2808768.681 4747197.146 4233638.087 2625045.238 2947917.601 2086452.9 2460041.708 2770463.39 3980860.943 1249026.762 2075906.535 4754133.968 2666518.731 3568332.232 2329027.295 3869381.469 3248679.238 3053919.589 3717546.406 3137049.902 2067928.196 2684305.765 2011697.406 2677347.603 2549914.361 3115406.223 3354953.791 1735761.957 2728815.785 907833.8763 1941760.779 0 0 748837.4406 1154101.432 1896922.967 616702.8951 1531898.297 1540732.593 2544574.565 2656044.934 3445480.666 3964302.874 2514265.805 3383311.722 4022060.152 2200603.736 3289317.387 3223295.384 3965016.862 3377010.703 3468516.087 3689119.442 3013393.753 3461455.8 3958505.65 4207594.188 1545117.568 2075989.879 2909894.983 2630089.215 2587336.657 2183342.184 2577316.034 3810266.308 1974419.07 2804278.557 2884269.091 3598677.891 2519736.539 3375307.235 2948493.731 2766014.879 2666191.863 2508113.017 3335210.446 2813117.619 2349439.339 1727041.626 1045844.249 955546.4014 0 2258594.747 0 1857785.762 2084497.239 2327217.879 2705078.325 4351363.273 3587798.328 3977472.988 3160135.131 2752242.593 2974383.248 1876897.491 3780311.324 3099542.145 2324287.357 3674834.185 1878243.219 2580968.281 2614605.716 3329990.706 3493773.118 2549293.125 2210467.304 3199865.307 3043353.234 3063970.989 3816848.88 3140924.597 2841204.339 3263847.14 6064184.703 2696496.346 3009910.184 2397446.303 2588359.534 1271531.212 4279538.77 2203292.086 2721727.762 2179472.958 3069540.916 1606367.525 4437282.565 544674.0258 2579753.141 C08325;C15104 Amygdalin;(R)-Amygdalin;(R)-Amygdaloside;(R)-Laenitrile;LY-202769;2-2-(5-Chloro-1H-indol-3-yl)ethyl-3-3-(1-methylethoxy)phenyl-4(3H)-quinazolinone 2M+Na;2M+Na Multiple InChIKey=XUCIJNAGGSZNQT-UHFFFAOYNA-N;NA 937.3051 65.5 4;4 937.6849_25.9 0 0 0 0 0 0 5048917.606 998576.3457 0 559132.7276 0 2334820.768 5275259.177 2722569.424 2615448.659 3640694.457 0 0 2466615.351 3748572.449 0 1326664.712 0 1562216.649 0 0 1243578.407 4376513.661 3627854.28 0 3645536.635 0 0 0 2598593.901 0 0 746371.712 9445134.639 2160868.807 1803695.459 0 0 1672727.466 0 0 0 0 0 0 0 0 0 0 1992260.852 1520793.65 0 2696721.802 0 0 0 0 3467089.9 0 0 2519456.536 1821608.737 1687761.23 4094610.176 0 2027993.226 3670835.899 0 0 1410235.488 2003522.327 1806310.618 4764451.048 1560406.11 0 3043614.576 10640461.79 2415293.761 6725815.043 2573090.889 1749382.445 1445599.068 1937003.014 0 2260308.072 0 4334804.989 0 0 0 0 0 0 0 0 0 0 0 3920716.635 1096539.893 0 3196914.581 6109546.999 7352522.582 4144591.472 1182651.526 0 773511.2893 2530321.141 3508520.6 0 0 9840924.971 900808.1654 0 0 0 3654383.099 2016060.625 3580831.432 937889.7032 4424330.631 3800802.327 4188192.834 0 590591.4852 1635128.119 5538254.956 4321561.851 0 3056753.899 1483894.05 1616764.434 1945909.606 2010447.351 0 0 0 0 0 0 0 0 0 0 0 2893013.877 9591563.056 4263087.148 1840169.889 515361.4866 0 0 3553110.376 4465770.299 1981658.719 0 0 0 3303386.306 415231.9021 633240.8498 0 0 2910709.795 0 3941746.156 1564075.964 2788973.421 1517017.7 4584547.958 1940887.154 3754950.92 2267526.4 1352683.957 1387054.711 3312444.118 0 0 0 0 0 0 0 0 0 C15957 Thermozeaxanthin-15 M+H-H2O Unique NA 937.6849 25.9 4 937.8545_65.4 0 0 1296345.851 0 3083511.519 2926187.2 8964120.812 1589791.849 2687146.574 3171579.943 3038154.19 0 2981087.403 2866308.01 2720621.887 3076511.985 1896320.273 2765645.121 3536576.722 1943556.906 3176298.174 3771735.713 2635352.127 3459552.442 3266527.428 2661716.7 1976118.93 2670276.622 3478992.895 3660608.833 3491162.511 4577995.885 4002164.329 3146143.997 2434640.855 5761159.46 1977807.14 1935133.434 2927269.533 3801812.717 2926167.068 3918743.515 2219091.682 2533617.93 1149308.17 2586248.334 0 1612749.485 0 3877506.797 3184628.203 2927434.845 1111898.748 2354685.854 2899065.428 3170038.741 4940280.443 2980061.299 0 0 2713307.605 3060153.711 3493916.093 6201112.044 2399995.433 2882909.782 0 1497776.093 0 0 2718977.629 3261031.177 3878342.243 3929809.638 2985176.468 3105705.921 0 1528001.459 8516474.498 0 0 2901500.273 2750533.192 3058994.336 2211878.368 2119416.547 5781666.599 3152204.294 2880370.545 2481937.151 1877881.554 2983476.156 5282379.597 1459889.361 2354384.385 2516337.533 0 7452949.23 1369260.009 1367745.002 1900250.738 2895276.226 1484493.893 1655765.132 2644239.754 1781339.22 0 3095104.788 0 0 4809959.315 2787739.859 3608151.591 3195059.137 2915638.517 3729159.106 3375678.283 3242045.759 2975559.766 3621154.821 2087187.928 4288384.943 2847408.86 2092468.142 0 2617102.883 3014590.248 3027845.574 3725987.032 8564065.972 3178544.011 3096285.589 2733821.571 2974796.95 2071458.687 0 2816040.836 3034459.881 3458756.588 2768235.698 2152464.671 2921614.766 1490658.19 1510439.49 0 6221204.209 0 0 4001828.275 480633.0638 3255365.726 1475196.362 2127049.884 3269787.313 3269451.138 3030603.399 3267868.278 4348948.238 3072915.296 2260467.361 3777527.856 2642655.054 2310420.803 3313549.462 3411098.244 2769175.626 0 491606.1985 430117.2609 2712735.076 4508870.745 0 435668.1361 5853735.249 3605003.009 3463970.819 2102472.094 689395.1564 2667749.303 3160049.313 3492324.81 3089132.846 3835055.874 4016855.021 4663407.803 643771.8495 648552.8046 3450841.819 0 0 0 - - - - - 937.8545 65.4 4 938.6614_26.6 0 0 0 0 0 0 2193790.608 2209790.479 4505067.34 0 4522807.03 4294276.907 8280730.714 8122468.803 3675296.505 3749288.843 3569432.562 3710170.56 3657206.705 3132590.425 3665364.092 0 0 7187838.569 0 0 7350742.567 8611824.654 2523235.694 6359791.839 6343913.758 2237610.212 0 3184121.052 10554428.16 6337195.946 2717478.048 2033249.434 0 0 3908727.86 3214197.533 2123063.038 0 0 0 0 2270269.223 0 0 0 0 0 0 7299310.655 0 0 3412764.293 0 3172180.63 9759064.38 3376729.405 0 2430530.752 4364264.573 3807854.987 6638208.541 3036792.649 4193800.119 0 5706839.239 3852720.555 0 0 2822369.466 2669813.003 5574491.894 3329986.174 8172500.895 0 4416641.957 0 7095326.304 5011766.038 4404990.905 4979732.915 3217498.551 5775748.942 0 2039162.423 0 6723020.989 0 0 0 0 631750.5904 3120436.776 0 1329361.445 0 0 3506145.039 4043844.955 0 2499004.293 3886191.54 15404121.77 8186657.09 3762351.642 0 0 3933133.681 5067024.005 5754808.806 4067104.491 2584512.479 8602293.831 3351546.506 3962469.229 0 0 3429125.636 6118919.086 3705368.961 8240150.661 3123675.296 3827305.533 5579948.035 3485409.448 4027937.801 4104383.009 5222826.169 5611289.818 3012529.38 3171970.677 3491235.973 3436626.113 3813143.829 9091542.833 0 0 943678.8063 0 0 0 0 2836556.945 0 0 3637131.421 14274321.95 2363449.185 2536678.897 3676026.386 2651936.668 6196128.869 6485478.004 8005939.851 2066439.845 2452103.743 2905609.493 0 0 5310503.681 2923894.401 5789513.778 0 0 5852408.023 4227173.49 6453582.885 1408433.024 4496927.392 4103810.004 8010494.36 3105013.399 11224876.17 5366443.715 5276932.702 4922765.403 7161842.478 3764578.151 4677223.145 1746579.566 0 0 0 0 0 0 - - - - - 938.6614 26.6 4 938.7494_60.2 0 0 0 0 865875.7289 686745.9806 0 0 0 0 0 0 0 0 0 0 1005498.135 1718370.066 0 0 0 0 1513213.188 0 2242230.73 0 0 0 0 0 0 0 732592.7711 2163828.608 0 0 0 0 0 0 3137814.293 0 0 0 1476776.179 1117393.307 0 0 0 0 0 0 0 2050464.512 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2274560.742 830397.4657 665162.4551 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2203784.111 0 1476818.89 146448.4361 0 0 0 0 0 0 589263.2962 357146.3241 0 0 0 0 0 0 0 0 2860718.938 0 3949410.441 0 0 0 0 0 0 0 0 572947.0356 0 1588259.164 0 0 0 938909.3406 0 0 0 0 0 0 0 0 0 0 0 1290506.659 840513.3211 1005902.926 0 0 0 0 0 0 1312777.941 889907.8178 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 455447.3902 711635.7824 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1386693.363 1053962.265 0 0 0 0 - - - - - 938.7494 60.2 4 939.595_24.3 31694.04497 0 0 0 82694.20915 81479.37991 934858.2631 126921.0717 0 84830.63832 3162268.461 0 0 0 0 6935248.331 0 0 0 3562149.542 1089050.921 0 254752.5875 0 165578.9061 177639.9593 322696.0957 0 669355.984 0 0 1163592.011 148550.4961 0 0 0 386340.9775 477862.9768 69527.29819 0 255324.7649 0 727339.9415 1320396.257 231405.0785 177660.4496 0 0 0 67662.91641 0 0 281124.6732 171349.0077 0 647757.7843 182508.9759 0 0 0 0 0 1845314.549 0 0 0 0 379550.7733 0 769432.0098 0 0 386451.6564 283633.9814 798422.8761 0 1096997.237 689943.9338 605944.357 290513.925 1242164.199 614305.6719 0 0 0 0 0 818703.6903 457033.2302 1352767.925 734258.8646 510598.0701 327348.7112 358109.5325 0 0 519004.5 480289.0642 0 305846.7543 256643.6132 306929.9886 1547712.856 0 195229.9798 0 0 0 0 0 0 198325.7405 0 1393887.1 0 321011.7526 1194222.094 3162592.749 0 0 346319.7374 275778.9669 408303.7463 3744376.691 0 356420.4321 793233.6784 0 0 0 605828.082 408598.3793 0 0 0 1223373.982 302032.8786 0 790437.3437 0 381788.1893 357193.8084 0 0 457586.9599 59307.9015 0 2042460.83 396244.3379 415335.9811 0 0 441851.0977 137855.8763 0 261247.9745 0 0 0 304117.1729 0 0 0 6607775.483 0 97870.39714 0 260851.471 326472.7992 0 0 0 250829.0015 0 0 0 0 0 0 0 3080995.224 0 0 0 213669.2425 364885.5515 318724.1086 613633.4946 50986.17897 980816.3986 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0 0 0 0 0 0 3870999.215 2771735.822 0 0 0 0 - - - - - 942.9377 59.3 4 943.2876_51.5 6192360.712 10583107.64 3786080.286 3822485.855 0 0 0 1556122.046 0 0 825318.4717 0 0 0 0 1507368.29 1721898.499 0 1343339.387 0 0 0 0 0 2603462.304 0 3751245.669 0 0 0 0 0 0 3768056.969 0 0 0 957306.5828 0 0 0 0 0 0 0 0 4359262.5 2664660.535 7650071.01 1681041.045 3355976.369 2716579.933 657020.9672 1755930.711 0 0 814079.5614 0 0 0 0 0 0 0 0 0 70369.96116 0 0 2935928.269 276022.9726 1784252.772 2312480.938 0 0 0 0 0 0 388003.9407 0 0 8893959.412 0 0 0 0 6965904.052 0 698274.1481 0 2681317.048 0 0 1173209.988 3578897.232 1521840.343 2890614.06 3030939.272 2237592.712 0 0 0 0 0 2335443.035 0 0 0 0 3498162.038 0 93575.62161 0 0 7303933.267 0 1119283.609 0 0 0 0 0 2623415.171 0 0 819685.0752 0 0 0 816920.4566 2521204.723 1999517.376 1340292.218 0 0 0 0 0 2185481.677 3562853.268 4103058.902 4545461.591 2811104.814 1899741.518 3660165.634 1799323.321 1097571.332 0 458887.9177 693809.1961 6053474.462 1566617.539 0 0 0 0 5103998.387 0 0 0 2638157.554 0 0 0 8777019.081 0 0 2876882.046 0 5073486.673 0 12821320.73 3516977.845 0 0 0 2186455.353 0 0 1118964.23 521991.6067 0 0 1414690.78 3238071.677 1448902.62 1197130.828 2442079.234 2293058.743 921631.5379 C06624 Oxytetracycline;Oxytetracycline anhydrous 2M+Na Unique InChIKey=JLGOGFIHBRJQHY-PXOLEDIWSA-N 943.2876 51.5 4 943.789_64.9 0 4396076.771 2053375.915 2998618.495 0 0 0 1664381.733 0 7153021.173 4841361.198 0 0 0 0 0 0 0 0 0 0 0 0 2792525.217 0 0 0 0 0 5977157.503 0 0 0 0 0 0 0 0 0 0 4695068.074 0 8354981.656 0 0 0 488213.8364 998832.5272 754865.2918 2145010.685 1349871.204 1410953.6 0 0 8411584.497 0 0 0 0 0 0 0 0 0 0 0 0 2861295.849 0 4802565.099 0 6550540.114 0 0 12607312.32 0 0 0 0 0 0 0 0 7481900.43 0 0 0 0 0 0 0 0 0 0 1678168.169 1607780.215 1127843.586 4315863.394 475425.1736 4148029.02 0 1389486.694 0 11143479.97 0 0 0 5223687.151 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2386445.236 0 0 0 0 0 1796026.239 4110220.192 363391.2975 1067007.438 2493443.375 909791.3046 4384129.439 4309673.275 0 0 0 0 0 0 1700259.56 0 0 0 0 0 0 0 0 7813463.398 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4773663.941 0 0 0 0 0 5392468.051 601745.9959 482716.8845 0 - - - - - 943.789 64.9 4 944.408_54.3 1932689.625 0 0 1528721.344 1773902.851 3961750.924 1555386.444 0 997604.2416 1119179.461 0 0 0 1260393.857 1863741.003 3161197.386 0 1740273.599 0 0 1383437.343 2381319.502 0 1914301.913 2049713.79 1681296.722 0 0 0 9960832.105 0 0 2101184.103 1843770.263 0 1961854.221 0 1727483.714 0 1350439.627 0 6909438.717 1578368.107 0 1409437.095 1001868.849 1389495.726 0 0 0 0 1655980.808 0 846552.8938 1701099.537 0 1599371.299 2412585.306 0 10212402.5 2880752.662 3008534.518 0 2584042.49 4749976.139 3353973.764 0 0 1702332.226 0 2190110.646 2730621.694 1944647.067 1737652.017 4933524.036 3195233.607 3541823.956 0 0 0 0 2226486.151 2156053.294 2434288.782 3910298.129 2875550.158 3123695.962 2885109.245 0 0 4168918.872 0 3537214.946 2639366.555 2343935.998 1103263.107 0 2144871.246 2024720.236 0 0 1388647.551 6542072.073 0 2643916.738 2356587.739 0 0 2786627.704 1590327.895 2174333.804 2361397.484 4508311.852 2004894.928 0 2454639.165 3854099.892 1840108.969 0 0 1330729.519 0 1544040.791 3128773.154 0 0 4866679.674 2669076.919 1892712.894 4250462.897 0 2541697.904 3326105.493 4804398.063 2864091.268 8302586.089 1874819.243 2018276.096 2971776.119 3606714.127 2408685.662 1791960.698 1154135.04 1004968.459 0 1591742.486 1943342.319 0 1569344.979 1030665.651 1109934.693 2414964.047 787506.3166 1246358.153 0 3564538.727 0 11023597.27 2271485.342 0 0 0 0 0 0 1620370.29 0 2053580.678 1752124.885 0 3508824.027 2283837.111 1644110.145 1603058.816 0 3051156.391 3461307.565 1691881.489 2527652.585 1558844.845 3557026.381 1565781.559 0 1805695.042 2012285.762 1793670.705 1296004.204 2105526.397 2116711.626 0 0 - - - - - 944.408 54.3 4 944.7237_66.1 0 2088271.069 0 0 600438.2119 1833745.448 1400735.073 3225732.663 3480925.989 4604312.621 4073335.41 5275102.831 3110847.064 3911443.831 2425387.982 4063118.208 4727243.459 3035185.215 5802870.801 5438082.163 3221474.634 3855695.093 502371.0145 4811549.18 1672204.253 2888189.209 2570529.642 3726957.396 2306919.735 4018683.575 4909696.372 3042979.547 3922082.852 2781676.503 4413782.884 3824075.577 3765010.151 2337796.273 3195970.444 3528041.482 4284580.863 5200993.65 4389313.019 4641827.551 605059.9072 665482.5889 0 0 0 903188.795 0 6354074.46 1569619.484 1428316.94 3691364.788 3337137.197 1655474.38 4859496.204 5061513.667 3829186.204 6375277.346 3324781.37 4117327.27 3676435.73 3110953.551 3391548.817 3809842.128 1531772.968 2400618.508 2003491.292 5207404.022 3190385.437 1998017.182 1500496.995 3020967.355 2902750.303 5119723.081 2199439.02 5064066.762 2745465.833 4815550.666 4301773.62 5408301.622 4670039.577 2362397.118 4012619.222 1755778.759 4273074.538 3292738.076 2744188.187 3510523.304 2455945.348 1037163.178 1020724.74 847904.9709 0 0 890247.902 1617965.219 581776.0392 1209600.689 1171362.421 2054578.477 1811398.415 4011188.476 2282496.084 4026783.296 2000528.518 6128250.599 3307953.198 4520625.47 4236097.158 4096427.113 4503319.102 3151221.245 5060476.695 3524787.928 1776310.871 2896226.206 6518849.032 1513319.837 1287704.399 3434475.601 5180087.458 3321676.704 4717136.245 3826796.49 4005379.157 3529638.331 2489146.861 3501027.081 2815969.185 4733725.271 2445487.46 4361435.112 2920022.663 1547535.405 3980004.61 2821245.309 5199164.725 1461474.84 2120025.713 0 3742645.737 4989640.248 4267461.225 0 3175539.062 1525901.967 1311939.935 3504051.643 2207158.46 1530591.268 6534849.145 2925532.501 1926118.983 1716741.288 6342779.545 5724194.564 3579506.63 2381053.169 5166933.613 6217364.935 1997684.331 0 2836133.12 2037626.66 1571619.595 1459738.05 2060771.253 3095033.517 3419830.04 2410172.978 3878970.614 3349466.04 3894965.72 3356394.841 5623328.037 2999253.155 4252368.892 2951500.022 3038115.42 7331163.209 3505886.861 4474153.225 1559218.149 1519622.984 2190139.853 1661612.603 574239.7271 1489401.97 - - - - - 944.7237 66.1 4 945.286_51.5 3175262.976 7144914.33 4883187.848 5917981.08 517324.8119 0 0 0 1327761.429 1846701.778 2153679.505 0 1259192.015 0 0 2143601.03 0 1045749.82 0 0 0 1357964.697 0 1584890.311 0 1120896.45 3957898.702 2299093.451 2490314.606 0 0 1549483.312 604349.9663 728859.2927 3464241.478 0 0 1872587.23 4256887.265 1749091.82 867875.4124 2095900.609 4097496.815 1137407.589 806949.3078 0 3820337.25 4479723.164 6083137.235 5516097.195 4333789.608 5644160.894 0 0 0 762129.2753 1142161.796 1041593.229 0 0 0 0 0 1281783.022 0 164646.5616 0 0 2409434.506 393067.7013 0 2016389.656 0 0 923639.8779 1217049.394 2511451.947 118981.011 0 0 0 0 0 3633011.26 2870792.603 842531.1464 0 0 0 1359255.382 0 0 0 595787.119 3791698.445 4030292.826 4835877.726 3345811.459 3049176.992 2427245.582 0 0 0 4695627.128 0 0 0 0 0 0 1135165.693 0 953400.7348 0 1049271.731 1977426.66 0 0 0 0 0 5412030.334 0 2407508.352 1390673.8 1417353.995 0 0 3577140.068 0 921724.1299 942621.1516 0 1745021.754 3743740.084 0 1612399.649 3395337.724 0 1795252.12 838323.8033 0 3723847.08 2572090.502 3592378.259 5199677.55 4178549.17 3114834.59 0 0 0 0 0 0 0 0 0 0 0 0 824743.9974 0 0 994049.083 1089887.308 0 0 0 0 0 0 0 0 0 4823165.341 0 3539898.695 6182861.058 1444853.692 0 0 0 0 0 3178953.958 0 0 1261221.588 3908095.142 5649863.393 0 C16292 Cyanidin-3-(p-coumaroyl)-rutinoside-5-glucoside M+ACN+H Unique NA 945.286 51.5 4 946.4053_54.5 2045564.993 0 1566350.008 1465824.605 1574142.393 1475078.28 2797017.767 2798976.218 1456401.914 2647590.545 2368116.188 2824289.378 2985717.959 2124299.054 2338661.394 0 1613910.52 0 0 1059182.269 2048722.725 2605780.862 1631727.106 2175229.737 2244091.377 2448383.019 2538657.351 2586686.699 0 2411378.876 1634008.893 0 0 2654873.61 0 5143123.2 2599354.502 3093452.139 1613962.227 1325513.974 2426879.339 1876628.349 5463828.042 2696992.065 2595603.009 2436897.394 1073062.179 1905789.068 0 0 1617833.796 2380398.089 2124084.902 1662549.851 2839007.367 2651779.309 867936.9116 2928349.575 1978120.195 3127865.807 3204722.91 4144190.326 2491314.884 4177851.52 1621781.681 2306502.791 1978389.191 1170180.201 1668727.117 3037263.53 1731089.854 2050846.397 1768619.731 1566213.758 2071425.272 2825426.658 4118447.021 2308859.178 2105068.627 2864489.525 2823217.612 2972860.851 2032344.567 2316574.785 2131109.469 2962985.431 3510070.709 1538720.555 1996177.148 2679153.355 1763167.755 3543694.442 1364109.246 835081.9914 1332961.413 1731038.659 0 0 1391954.289 1494821.409 2833736.006 1175858.271 1465398.445 1691504.493 2181937.365 2131193.479 3300400.752 3805705.934 2456069.268 2591667.427 3534964.249 1483190.483 3339858.143 2704519.77 2584434.798 2548000.423 3593220.943 2223719.965 1358943.477 3417188.221 1236604.459 1467301.148 1765259.328 2202959.809 2153355.348 1777370.097 3388122.7 3469716.068 3582402.5 3454811.836 3480344.608 3393111.043 3267973.885 3601570.225 1891498.093 2308394.906 1090400.94 2345300.585 1268965.856 3044581.395 1836385.595 1729889.962 0 1556195.664 0 2314934.955 1177247.513 2020022.016 1263878.978 1389054.693 3190361.904 2974293.304 2032332.855 1494629.136 1357625.573 2436005.241 0 5729574.348 2634643.224 3191605.863 2024488.285 1307849.374 2496473.944 1960026.07 3156083.199 1867046.715 2166735.593 1406500.826 1449387.05 3064612.408 2251637.466 3994069.548 3170226.138 2989098.004 1492732.825 3158710.27 2415558.981 1260336.929 2884809.778 2518061.987 2498961.863 3321701.292 3057010.655 2141846.833 2134326.623 1430158.503 2666982.205 1019043.159 490910.3009 0 1605408.532 - - - - - 946.4053 54.5 4 946.7218_66.1 0 0 0 0 2153422.598 2337254.112 978641.8471 1901623.481 3939095.573 4809417.891 3775924.108 3058415.1 3962473.472 5828540.224 4403251.29 4960670.709 1462230.16 4471009.804 5066810.05 5435767.321 3272130.927 7354061.373 3026868.308 2639380.681 3069592.76 3552199.11 4944051.934 4560579.107 4532150.592 6235824.471 4528727.256 3975887.628 5173152.763 5836254.236 2173642.509 3076577.821 2464348.032 3532472.888 3960673.807 2964378.523 3062404.629 2893139.513 4394657.602 2149084.087 2176014.385 2506128.428 0 3048716.101 0 3090046.844 937829.5948 1973684.889 3040338.458 1215842.394 2059940.308 3464110.678 5393933.845 4567909.097 5813259.943 5446541.924 5963548.068 6255074.091 4682603.828 3405980.761 5106905.648 5606943.783 3735658.054 3288530.318 4657576.932 2743620.564 2229225.794 6697635.065 4088722.101 1582986.247 6444213.634 3694460.959 3778604.443 2977647.164 2762819.712 3046753.254 4949802.744 3646291.104 3733177.374 4181696.79 3791987.691 4777684.708 6054219.808 2839981.1 2448186.276 2515475.212 1670177.71 4973428.626 2240382.211 1456381.092 3183837.656 1375392.226 1079685.239 1617599.512 660736.3688 2386329.766 1264275.059 1920325.759 1848551.24 7290222.857 3996774.319 3250135.523 5571126.345 4394656.065 6677359.613 2406465.183 6118956.741 3742515.207 3654384.562 3579966.044 4362804.56 5173091.009 3595284.153 5276940.38 5235052.365 4973792.718 2080945.12 1567395.522 3133761.794 3292164.01 3527988.082 2575170.452 4890507.218 5038118.09 4701545.259 4323908.043 2960211.058 3793397.236 4759000.008 4643194.244 4435319.514 5634771.439 2512632.172 2571069.262 4024339.684 4072595.953 2577413.516 1897133.568 600818.2493 1084039.45 0 0 3077676.297 1027186.557 1274107.575 1480927.104 2128359.465 4184943.545 2321915.187 4088811.568 3007046.831 5757269.768 2980181.931 2966435.55 4406464.305 2305981.773 2819280.898 5441978.777 6899019.749 5791233.513 0 5747225.085 5047559.567 1321180.276 2752532.256 4337208.263 5047209.406 4050730.86 3288906.674 3088793.163 3809939.861 3114317.374 4893110.023 4347775.979 7000340.872 2827951.42 7431735.135 2515887.645 2932561.919 3636878.101 3574417.824 1549686.227 2886751.194 1158085.222 4291727.1 0 2216619.079 - - - - - 946.7218 66.1 4 946.9642_60.2 0 0 147228.0322 0 519811.943 492907.0427 383670.2225 121943.9651 0 0 0 0 0 2343516.077 0 0 1951456.874 456819.544 0 0 0 366463.8204 279930.7093 0 474052.4466 479279.2419 0 0 0 0 836254.3526 0 378605.1836 2613921.424 0 0 0 1089376.893 0 678287.3978 1308553.313 0 0 0 1359753.846 752085.1213 0 0 0 0 458383.3916 0 427799.807 376455.5371 124594.8615 84731.85769 128624.2667 1278715.712 288894.3129 0 0 0 500317.8579 0 0 0 0 0 0 0 0 526020.0955 273545.7608 307977.4092 1862591.761 0 0 0 0 1062351.34 0 699804.4259 0 2703134.577 5654991.433 0 0 420857.6967 0 0 1351661.728 0 639467.2561 440569.5036 0 784277.2252 0 0 0 0 334921.4062 428472.0814 0 337972.4143 279545.3994 274322.4266 0 229514.8346 0 0 722612.2017 0 214701.958 0 0 321517.3925 0 0 0 4195402.315 491974.5775 328271.3866 2195316.451 439702.4208 1307643.277 0 0 489184.8268 0 0 1319095.397 0 0 0 0 2213944.68 0 327326.9122 0 472698.4106 475785.0094 441237.4831 0 0 0 0 0 0 102796.0409 0 0 0 2366277.735 1721732.81 0 436110.177 1052829.834 2673120.798 0 0 1126953.07 0 0 0 0 2105783.196 0 345886.6639 122697.5596 742593.8555 0 0 0 0 2111262.966 0 365168.1025 0 333567.1146 3633618.908 1751873.646 0 410293.9114 0 0 333666.9347 109656.3333 0 649018.6148 0 0 - - - - - 946.9642 60.2 4 947.366_54.2 2498922.675 0 0 0 3228646.508 2128316.751 2896424.726 3285382.934 2349501.062 2666930.466 3136082.696 3070673.179 3967989.995 4326365.709 3169384.162 2438290.756 3186108.376 5117498.592 4532210.797 3348755.968 2287272.236 2653935.429 1514684.199 3775693.515 3281073.78 3237476.074 4474013.93 4409100.412 3481771.896 2111430.813 4540657.539 3626904.366 3522751.83 3111284.067 4291679.58 3904432.765 2116223.828 3135433.83 2772626.11 530746.5361 2815889.213 3196751.356 2982266.31 3109665.838 3324220.429 2259300.789 938546.7948 0 0 0 0 6012950.937 2632717.893 2133360.185 3848407.727 2828013.41 3661493.068 3841504.868 2636002.252 2265031.749 3769050.33 2639676.872 3658816.151 3921594.877 4651495.614 3495467.97 3246884.156 4162059.578 2963301.647 3583673.442 3070317.473 3550728.251 2046493.096 1947750.297 2647164.512 4555137.265 3922115.325 2812151.755 2729338.139 3279029.36 3458774.396 1994420.294 2540146.557 2923802.338 3910864.398 3548557.334 3385396.374 2512076.119 3029580.464 3903951.653 3640704.95 1127863.736 3530033.516 2559069.457 0 1448349.244 0 0 0 0 1811824.163 1949251.963 3372795.006 3921264.129 1843634.885 3360890.648 4212218.751 4802155.824 2965249.182 3096003.789 3058717.592 2671499.22 4301808.976 2413618.254 2788165.569 2758458.304 3675635.448 3474854.35 3759952.135 4329361.142 2000619.466 1796709.336 3596263.241 3074272.377 2410821.26 2417221.011 3542195.078 2886922.414 3524616.95 2723677.451 3358724.294 4043342.061 4603221.292 2780800.161 3717120.944 1125965.641 3238294.963 3093083.315 3630814.018 3496186.523 2711185.158 3438040.885 1784556.861 3227567.799 0 0 1164603.674 0 2103253.55 2238521.979 4250055.729 2826675.423 3151445.02 3415639.042 3457752.342 1865837.005 3976194.411 2752773.831 3724384.61 3060388.087 3679834.993 4080534.516 1724253.916 3288087.93 3807861.249 2937052.281 3507186.557 1167234.525 1666312.28 3658839.135 3210742.223 3781488.666 3162151.765 4135139.727 3794610.885 3504850.21 3301679.116 3545541.554 3448196.208 4176923.013 3764008.715 3191875.826 3050134.87 2999315.368 2676365.288 2006852.701 2821317.611 1459066.185 0 0 3119679.887 C02463;C17373;C17374 Precorrin 2;Dihydrosirohydrochlorin;OA-6129 B1;OA-6129 B2 M+2ACN+H;2M+H;2M+H Multiple NA;NA;NA 947.366 54.2 4;4;4 947.825_65.4 4861566.478 0 0 0 0 0 1607150.965 0 0 0 0 0 0 1642913.609 0 0 1706846.608 3502039.53 0 1933175.954 0 0 1689681.759 0 0 6156530.231 0 2293880.86 4995535.057 0 0 2231672.421 1567282.896 0 0 0 0 3423963.102 0 4248383.292 3004676.396 1793014.543 2339183 1693204.242 1711734.207 1116487.26 0 0 0 0 0 0 627085.7946 1584105.966 4322877.775 2196683.542 1893718.992 3815891.293 2635140.678 0 1358945.579 0 4948833.877 1812317.418 4884873.224 0 2788455.278 4058603.893 2157175.674 3052002.385 3151408.09 1827033.353 1564754.098 435193.9272 1630499.862 2764457.782 5954183.552 2352717.648 5099747.042 1819481.255 2552914.314 2509632.189 6127428.406 1294566.946 5951298.162 3479112.299 3259112.692 1338275.061 1968355.95 4333714.484 3264339.867 3726015.24 5730401.046 999138.6846 0 1925697.527 5064566.311 1696424.981 4290436.742 8349830.126 805482.7214 1859122.579 0 4576757.141 0 1723794.303 0 0 0 2849689.218 2614722.375 2932689.448 0 0 2096003.315 1561924.747 0 5085473.642 2788834.535 1614192.993 1570125.231 2537598.375 5487437.555 0 1131050.604 0 0 2389008.307 1493194.207 0 6089912.73 2236492.209 0 4238649.639 2204407.869 2242672.777 640167.0585 3419704.169 0 0 1179023.344 852405.9169 4138299.121 2851397.321 2502304.685 0 5623307.488 5110872.043 782136.0663 826900.2448 1586594.652 4457926.312 1218634.431 4708784.025 0 2325703.905 4826024.694 0 1609831.96 0 0 3921240.322 1178090.98 6051666.299 5292993.711 0 0 1031047.745 2374999.295 4029374.647 1364664.092 4405156.197 2437370.676 1916405.596 3694561.465 0 1490924.776 4797566.211 963298.8527 4343646.092 0 4752260.327 2364105.608 2282272.03 1085867.22 1266869.632 508777.4555 843013.4239 4403752.71 1268439.216 4849455.191 - - - - - 947.825 65.4 4 948.4019_54.4 2653665.56 0 0 0 2648734.645 2386123.295 2648769.658 2221299.095 0 2668779.541 0 2037833.332 2352036.74 2392966.169 2751429.765 2351230.841 2497028.673 2382256.884 2748115.917 2225045.849 2334605.258 2496213.341 2116464.77 3243222.834 2313006.013 2700894.308 1890608.797 2534567.089 2701327.044 16183279.38 3032663.047 2650808.243 2666805.883 2648268.935 2522790.921 3520296.087 2375588.056 2485531.421 2712982.025 1891859.074 0 2317922.651 2145096.401 0 2263734.261 2403002.894 0 0 0 0 0 0 2769507.106 2215280.781 3661337.474 2924285.045 2624864.53 0 4174155.085 1316422.012 4468239.407 3649744.605 1487438.868 4522051.105 2809305.627 3013384.017 3559806.727 4283556.193 3225718.847 4889927.745 4866704.489 5419309.278 2153562.951 657143.9778 2562504.978 4920149.301 4336042.131 1530839.493 4441589.419 4339650.779 1699922.023 4772374.461 2361417.945 3840972.421 4427772.118 2889076.295 3977612.453 3632752.723 3100122.011 3128064.605 3236481.099 5427690.485 1957913.32 0 1258545.787 0 0 0 0 0 2468962.149 1966001.898 0 2451883.994 2907219.529 3211304.594 4644576.288 5040503.833 5950611.485 2432356.069 2907037.247 1534298.804 5501500.391 4298849.09 2717296.319 3390969.075 4637286.558 5209749.79 4841705.19 3700188.437 1345292.137 3167976.149 4300724.787 3195204.927 3027079.1 1579351.834 2005041.176 3667234.719 6176713.081 4562321.801 3438969.403 2015259.267 3501242.232 4087108.374 4188964.172 1788398.554 3689126.795 3015283.593 4244239.238 3197524.888 1693046.54 3431947.573 575474.3191 0 0 721069.9046 0 462782.3983 2376357.123 2633208.172 3591124.648 2382796.451 4570301.301 2602922.813 2624317.44 4879424.615 3284065.999 4758024.708 2496729.334 1982617.701 4473323.476 5208794.319 3726473.794 1624682.677 3461625.644 2070023.27 4190460.892 1581145.445 1808413.136 4533122.65 5571373.68 4502349.714 2828856.045 4521841.558 3160042.376 6094636.832 6064109.23 1689993.935 7280060.924 4240045.306 2867794.143 3406055.093 3196113.742 5546341.549 2671056.758 3223640.935 747724.7144 1178950.324 0 1290777.201 1068160.801 C09679;C15743 Helminthosporoside A;Cyanopeptolin S M+ACN+Na;M+Na Multiple NA;NA 948.4019 54.4 4;4 948.6007_78.3 969723.1324 991490.8897 816052.9046 777482.9296 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5137944.008 0 0 0 0 716195.9469 651926.7266 1009566.246 492108.9705 602562.4591 665909.473 0 0 0 0 0 0 0 0 0 0 0 0 0 3566169.017 0 0 0 0 0 0 0 0 3343652.782 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2559369.834 0 0 0 0 638543.4393 565120.7629 479189.898 200015.0625 432756.3857 388930.7387 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1343567.536 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154732.223 277975.2386 224230.1077 1039583.889 1103323.62 861164.4502 0 0 0 0 4740846.482 0 0 0 0 0 0 0 0 0 222892.4053 51200.1192 521870.1889 85822.44678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1428443.949 942228.297 671903.8553 3145697.245 - - - - - 948.6007 78.3 4 948.8047_65.3 957836.5255 1810547.144 1243501.135 890483.2441 803670.6264 1318766.403 726399.2701 1121792.993 1190615.562 787924.78 693970.9203 1888435.403 472862.1307 0 245569.8242 766910.6765 0 1964636.89 1275623.118 1990739.074 1142100.983 2879201.331 575463.6089 1121508.243 590621.5209 806810.8856 475538.0116 843251.4109 972042.1987 4468384.037 4562552.091 1311408.773 698070.6604 1484579.945 1556684.325 0 0 1143521.221 830368.8646 1359611.499 949931.1222 0 796006.849 1662918.093 1029039.253 809275.2067 776627.177 837760.7306 1041352.409 2033968.448 844665.1479 1495211.071 602941.5992 604519.6403 1092868.703 385788.0246 291443.2744 0 376800.9525 1252007.829 3296926.401 907187.9657 2883372.748 458710.5519 1791632.865 692170.0094 970311.4388 1555281.281 1042625.386 1974489.75 718881.901 1804455.516 768233.1758 1492655.238 1604835.551 2285279.724 867394.5481 3134606.809 573057.9791 721337.3541 2627453.738 945769.0998 746937.5456 1708805.011 1170988.444 2750986.966 737964.6974 1250272.919 972696.1788 1180992.322 279168.6504 397066.7717 1710341.193 1542429.572 707823.0149 1057564.148 1429359.249 1448125.155 654364.5258 617345.218 997260.082 479832.5708 1235247.458 323705.8565 1924561.549 1765304.372 0 1637012.473 0 0 2063732.722 0 736231.2299 2486703.281 2196508.104 1292346.001 1242363.507 0 1092982.319 2140451.276 236552.7515 250609.8599 0 636404.0079 1025730.802 1590653.019 523596.1969 2813596.792 1166856.097 2832648.089 1551441.759 2244604.878 1424048.248 1240803.835 3657744.033 1553232.01 1092880.081 527817.6799 2022058.085 1140996.19 1365364.171 998705.9146 1018477.469 887916.0333 1299922.241 3364814.565 1209259.584 1063104.545 361408.1271 1904244.959 1468889.717 217609.4931 1087809.663 1091777.152 1414704.187 809088.5321 1043978.909 0 1469056.35 774651.9262 2476231.588 0 146872.7566 1470316.963 2488219.637 2772071.064 0 506684.2684 355031.7074 0 1346230.577 1617481.76 332616.885 1036218.713 0 0 724717.7948 1088694.899 1145261.286 991271.791 349788.6621 3976524.088 2107764.229 1784891.305 0 779433.5617 594570.3681 1524124.853 1453210.39 2130382.814 962533.0744 - - - - - 948.8047 65.3 4 948.805_11 0 0 0 0 0 0 0 0 0 0 0 0 0 1174746.612 0 0 0 0 0 0 87853.46594 0 0 0 0 0 0 0 0 138301.5205 49480.2507 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2033.664165 2610.077755 5043.735687 5796.651094 5953.475343 5936.580462 6569.442831 4089.671813 0 7486.139203 89363.1058 1297572.104 12166.22003 9764.364229 0 33345.84174 2329928.447 8041.88141 7755.463484 5537.264978 31152.09112 10864.51913 0 67701.68183 6013.700625 4331.566758 17772.53787 8511.757868 1990511.081 1970896.323 631.5877972 121884.3606 7162.55254 27782.65554 55090.34876 14734.24196 46064.10947 5942.145834 5119.862033 6930.198234 30223.07142 9673.728161 6989.230936 0 3340.334145 2470.94344 5322.401843 3042.586711 40498.13033 40252.27442 39698.48897 41870.40092 40286.63661 41597.94202 41584.19715 43241.56305 40941.29171 42868.56704 57189.50751 42855.26555 821733.1055 53804.05612 40757.28773 46041.97049 56781.92763 69884.67312 41550.27835 514483.938 43846.2267 41705.68411 58907.1735 42600.20944 41829.60968 921734.387 44450.44697 41060.56175 42795.0763 41778.17724 68675.34581 3074366.706 76442.75204 41282.03159 45047.24058 41028.30563 49390.28855 1257222.4 42410.44149 43787.58929 43583.63308 64697.64549 42733.44605 40856.16216 42895.17003 43756.33079 40625.15958 39906.43563 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5356699.621 182351.7283 0 0 0 0 0 0 0 7604.857029 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 56854.86501 - - - - - 948.805 11 4 948.958_60.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271707.8421 0 0 671602.4749 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4740453.883 4872781.218 1221111.195 559626.9873 0 0 843665.2973 0 0 0 0 0 0 0 0 0 0 0 0 0 2471796.888 0 1017724.108 0 0 0 0 0 0 0 921473.9561 1075762.557 0 0 0 0 0 0 0 0 2098999.731 0 0 0 0 0 0 0 0 0 1243951.444 1028895.213 0 1224172.472 0 1074603.033 0 1040286.881 0 0 0 0 0 0 0 0 0 0 0 1429255.952 1274407.411 892938.6843 0 0 0 0 0 0 994895.451 706697.6125 0 0 4780957.348 0 4070642.913 0 0 0 0 0 0 0 0 0 0 0 0 1129509.842 588681.0903 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2336021.702 705752.8315 724994.4648 513417.1452 0 0 0 0 - - - - - 948.958 60.3 4 949.3632_55.1 6272076.53 1982284.752 2549637.383 2384180.323 4810321.755 5904026.047 6099416.147 4659298.595 4158846.798 6105334.52 5421072.313 3966741.581 5166550.295 6305226.823 6531040.524 5643429.2 4925864.62 4674947.124 5394870.642 5827361.074 3855447.563 4578746.135 5943315.769 4680248.425 4869142.445 3834176.747 3464926.103 6159837.052 6177232.83 5714489.047 6806011.38 6099352.892 5115297.317 5485472.56 6671428.109 3858819.252 3724187.194 4193426.72 5059351.697 5137005.197 6107652.746 6797784.875 5889643.962 4796934.589 3389892.636 4773899.365 2532373.498 996129.9887 1465929.389 1438400.897 2391149.131 2066671.848 3287962.448 3481200.758 6389151.607 4593095.953 4375266.855 5039096.125 5418103.709 5430780.162 4580766.502 6056832.87 6773745.126 5711299.892 7274057.367 6690100.122 6370995.285 5464190.722 4016735.497 3641243.013 5706154.149 4393655.303 3797787.451 3298183.787 5205309.882 5919985.257 5442905.274 4738337.716 5933581.404 7371748.538 5272799.932 4573773.579 5084098.076 4267477.694 5307030.896 6405393.991 5791262.734 4774727.622 6268098.731 5256009.934 5946493.372 5869212.687 3384316.776 3116801.187 2531992.361 2526024.519 3122587.055 2802379.325 1770373.924 2030465.276 3430898.709 3466200.28 4402162.175 4933355.075 5583123.112 4401274.985 5623793.027 6056333.861 5747787.893 4919219.551 2961000.938 4155184.191 7003670.843 6251479.208 5197274.222 3869329.209 4526081.915 6257559.776 7104990.983 6370960.072 3723857.064 3521573.872 5539086.558 6166986.731 4400456.741 6164883.558 5179291.391 4847297.657 6061065.107 5079700.1 7150521.255 5031198.653 6013580.286 4907105.572 6240099.567 5319958.791 4192397.708 5876099.028 3949359.394 6307234.928 5295091.458 4017349.424 2285830.586 1910788.631 4003290.001 2016406.463 2658073.166 3057085.128 2764848.823 3576268.902 5379315.289 4988839.3 4291592.123 3625094.647 5702522.577 6018438.595 5361060.288 5475365.158 3892578.827 5048200.211 5943599.691 6743984.056 6398160.803 6396024.643 6096904.971 6245640.669 4756761.716 2629820.205 2706349.374 6359552.966 4774702.458 6416207.186 4939529.004 4006906.358 6859480.643 9029700.55 5113474.718 6307602.963 5995364.572 7585284.377 4388561.107 6577112.329 3453422.392 4365750.855 4925181.076 3716625.589 4506769.051 2081521.675 2472720.825 2952401.308 3562638.47 - - - - - 949.3632 55.1 4 950.324_55.1 3430193.527 0 0 1447833.218 0 0 1990298.025 0 2775844.955 1742595.615 2180887.28 2877702.788 1540979.995 2216588.614 0 2531685.949 1596620.301 2163830.705 1430286.569 0 2596565.327 1723360.477 1505858.146 1636912.244 1732474.26 2545900.137 1423053.622 0 2746748.245 0 1966857.913 1943679.649 2423305.954 2007578.317 2618716.86 0 0 1809610.728 2538571.58 1198127.5 1844926.803 0 1319320.588 2140284.463 2186431.174 0 1190209.502 1346288.889 0 0 1509922.345 0 0 0 2588281.047 1848918.857 1203491.945 0 3288042.844 0 763849.1828 1795983.565 2392662.18 0 2460021.741 0 0 2466925.128 0 1322137.034 2565860.911 0 0 0 0 2145789.035 2349923.749 1528741.404 0 0 1488154.555 2583961.686 0 1127866.546 2651217.677 0 0 1613552.83 2180337.384 1562045.435 0 1284213.074 0 2580631.233 1705439.933 1101520.223 0 0 1195039.519 0 651014.4961 850197.0484 2709528.061 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2760594.388 0 808846.7156 2400247.962 0 1969289.386 0 1469217.999 0 0 0 0 0 1615181.25 0 0 2447543.675 0 0 2446141.928 992372.0895 0 0 0 0 0 0 0 1396951.868 894312.2644 0 0 0 0 0 0 0 1675824.072 0 1584011.004 0 2672980.402 1242342.378 2363770.602 0 0 0 0 0 0 0 2234483.139 0 0 2338963.737 1489979.952 0 0 0 0 0 1916687.625 0 1531315.303 0 603308.4369 982165.7881 1343064.833 0 0 0 1029698.862 - - - - - 950.324 55.1 4 950.3622_54.6 0 0 0 0 0 0 0 3388642.025 0 0 0 0 0 0 0 0 0 0 0 2709394.994 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3485942.106 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2128047.164 3280162.817 0 0 0 0 0 0 0 3060122.829 0 0 4186252.925 2231278.52 0 3451335.207 0 0 3916742.282 0 0 0 0 0 0 0 0 0 0 2100545.85 4111743.361 0 0 0 0 0 3852984.224 0 0 0 0 0 0 0 72820.27989 510106.054 0 0 3720305.259 0 0 0 4178366.944 4282059.298 0 0 0 3962976.522 2309635.683 0 0 0 3552797.017 0 0 0 0 3543908.62 0 0 3672273.771 0 4547144.284 3332005.061 0 0 0 3817396.713 3652140.703 2081208.559 3068082.246 0 0 0 0 3173103.972 2972815.281 0 0 0 0 0 0 0 0 0 2959490.884 3658240.867 3418335.786 0 0 0 0 0 0 0 0 0 3480546.125 3151715.349 0 0 0 0 0 0 0 0 0 5340464.033 0 0 5123805.989 3177466.586 1715102.356 0 2684370.362 0 0 0 0 1914690.128 0 0 0 C06407 Precorrin 4 M+ACN+H Unique NA 950.3622 54.6 4 950.3986_54.5 2144707.507 3101779.315 0 0 0 2207968.885 1559286.619 3556677.543 0 0 0 1791937.808 1994768.933 1941181.205 3525369.792 3643076.084 1923017.144 1322544.545 2963750.749 0 0 0 2715698.291 0 1523863.333 1230281.408 3269599.61 1760449.37 0 0 0 0 0 1839779.239 6576010.306 5341670.301 0 4084170.642 1216333.01 1615850.738 2270223.52 3072921.139 1619229.418 2197329.917 1198895.13 0 0 0 0 1383560.976 0 1669192.795 0 3004322.555 2443839.726 1609408.011 0 0 0 3143641.32 1038338.013 2365513.942 0 0 2036292.096 4844387.582 3401318.332 2788474.326 0 2377708.118 3179251.571 0 3060285.742 3917266.965 0 4099926.863 2717753.056 3056697.906 0 1633438.155 3255492.018 1930780.294 2789722.646 1907069.196 2634716.285 1613923.438 0 2464108.096 4533387.448 2068034.864 2752711.279 2518056.819 0 3101972.54 0 0 988963.0965 0 0 1019444.034 1300471.352 1093323.362 1401872.762 4322619.683 0 0 3561439.35 0 0 3202328.374 3225023.186 2027545.423 0 0 2603560.373 3582488.592 0 0 0 5028457.039 0 403782.9666 0 0 1191909.451 3760935.804 1868690.879 4635845.994 4714794.498 0 0 2989687.349 1144048.238 0 0 1369841.828 1819347.778 0 2397576.234 2296428.721 1981109.762 0 0 0 1661480.271 2699053.275 0 1863656.788 1812752.553 1374627.123 0 3527729.644 0 0 3229868.69 0 2871598.22 3163362.851 0 0 1859956.713 2353706.663 506346.9085 685137.8083 6250454.197 3139935.181 0 2576772.469 1553480.614 0 1319573.914 3146182.603 1537642.499 4809793.031 2911493.508 4384170.758 2682176.694 2362648.621 0 1671748.387 1704386.638 2935657.771 1314413.531 0 1779587.49 1465018.822 1789780.953 1841357.559 0 0 2266184.56 - - - - - 950.3986 54.5 4 950.6311_24.9 1225721.957 0 0 0 0 0 1199435.341 3824811.588 2846457.045 3179540.714 3993973.487 4116059.066 7290743.155 4920915.652 703283.9661 2894079.517 4224595.375 3791923.96 3608983.543 3181189.281 4014194.004 1545040.032 1673128.778 0 0 0 1904665.974 0 1891469.568 0 3349651.354 837464.0958 1315558.769 2707740.264 0 0 8413292.004 4571659.839 3043600.202 1332891.764 0 0 0 0 0 0 0 0 0 834111.5204 0 0 846908.7126 808743.8335 6735756.824 1180703.242 1159151.064 0 0 0 0 0 0 886335.4553 0 0 0 1540482.996 0 0 0 1721107.362 680981.3379 692065.1754 0 0 0 0 0 0 0 1005902.841 0 0 0 0 0 0 928194.403 0 6439108.326 6753681.977 692239.7882 655432.9185 0 0 0 0 0 0 691495.4063 668182.2565 0 0 0 1053744.161 0 0 0 0 0 0 0 0 0 0 0 0 0 0 945867.3788 976559.933 0 0 0 5880990.947 0 0 0 0 0 0 0 0 0 0 0 0 0 0 715081.3133 658899.6281 0 0 0 556639.1666 0 0 732144.629 665794.4527 0 0 3090275.019 1029281.011 0 0 0 0 1265056.905 3924959.153 871474.2967 0 961200.6576 1272320.075 2271943.593 0 0 554574.6729 630241.86 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1198321.027 707295.507 560394.6714 0 0 0 1573928.221 - - - - - 950.6311 24.9 4 950.8502_11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58628.3347 0 0 0 0 0 0 0 0 0 1574876.26 0 0 0 0 0 0 0 0 0 133010.3846 182381.8082 128617.7239 186200.3557 0 0 164155.4491 284002.1663 0 0 182054.2395 0 183256.8678 291675.1435 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167567.1401 158469.2973 0 0 30906.05084 0 15693.34496 0 0 0 0 0 0 0 0 116015.7047 0 0 0 0 0 0 0 0 0 51774.68366 0 0 51046.74396 0 65336.1591 117812.2489 0 63346.32017 76982.16609 162538.7283 72015.79408 80568.40008 0 0 0 0 0 0 84900.05255 0 0 0 0 0 59229.52462 0 0 0 80838.83561 0 99392.0679 0 122095.0049 0 0 0 132308.3341 161058.2219 121375.0518 144876.2494 0 0 138250.1801 0 0 154854.656 0 81667.76421 0 0 141795.4577 0 135029.1493 0 131660.7337 169976.0525 126047.0053 0 2940918.504 116081.4018 0 0 107165.6555 85860.64226 118090.6009 0 110273.84 0 100618.7869 100006.6184 - - - - - 950.8502 11 4 951.3605_55.3 6603701.381 3725195.747 2985903.923 3228917.953 5373276.275 9016932.806 8133065.237 9030805.11 9859609.65 7234284.209 9421816.014 9698534.573 8678797.74 8676206.672 8427932.594 8135148.213 7989137.425 7868788.933 7231395.477 8275242.363 7096891.336 7824340.892 6714054.849 9100314.127 6074651.002 7704528.793 9232568.148 6645936.925 9513026.809 9290344.108 7495561.573 9897064.27 4391092.284 9133484.262 6736484.137 8838211.03 8834896.114 4848870.308 6969097.601 6401037.362 9257857.866 5638786.849 6730118.007 9182590.032 7446755.131 5681017.732 3387629.703 3336494.563 1756442.727 2180429.563 2223258.332 4025785.455 4794816.517 5240239.323 8609490.137 7177877.242 6528581.796 7380867.706 8830349.274 7514982.057 8292995.748 7943018.088 9924174.126 9109765.367 6476313.326 8299558.682 6167864.975 5184890.715 8356263.543 6662181.94 9877025.615 8180287.28 4545958.297 6339774.518 8606743.622 8463037.552 9213254.85 6128253.057 9095678.764 8753553.294 9795593.275 7400816.67 10323457.79 8048715.733 9657143.878 9860174.132 8218193.679 7242010.889 7342573.952 8311659.197 9769065.393 9740187.194 6253417.088 7323229.316 3636527.798 3201989.368 3425844.642 2834832.178 3712421.365 4208801.851 4894501.678 5345444.685 10637622.57 7687451.609 5893261.136 8940047.207 7709241.585 10152300.15 9388441.472 6849843.015 9016916.724 8168254.386 10014762.54 7394321.766 8874224.12 6070524.326 7362050.898 7791226.205 6573321.881 8003069.29 4811150.26 5295519.479 9019493.393 9403222.243 8587597.123 6446965.358 9810013.111 6053386.651 10129998.16 7398221.346 7357346.399 7916369.532 7915092.834 8367178.219 10444748.09 7896473.325 5926244.161 9194408.988 8893815.448 7032639.228 5978032.216 6292404.783 3201240.825 3071325.507 2471905.524 2158323.704 4403604.574 3072072.915 5057361.58 4126019.538 7494345.918 7293404.238 6379433.064 8311767.828 8718435.701 7824147.817 7823397.337 7388597.786 8009612.369 8346048.259 9861375.645 6397536.706 6081294.589 6776634.204 10035008.58 8176041.818 7349557.431 5046699.129 5806570.163 11566473.74 8421225.736 8905825.797 7163115.19 9136060.447 9326227.547 8652489.223 8600448.75 8444178.153 13509638.5 7441667.422 7090793.076 9549888.205 10374758.19 7638793.098 8503678.834 5087433.555 5861943.369 2753896.73 2684493.586 2914664.304 6797649.931 - - - - - 951.3605 55.3 4 951.6359_24.9 441287.8019 0 0 5222009.941 0 0 1375870.719 1822462.212 1918864.081 1410520.574 2364374.841 1057615.08 3728457.762 2852961.917 6119770.5 1433559.674 1864234.522 1844860.346 1906464.996 1779571.796 1477680.51 360917.0223 911793.4757 0 0 0 1032656.185 0 851825.126 0 6197660.881 1974409.967 797892.3016 632375.2647 0 0 0 2626219.968 782188.8595 0 0 0 0 0 0 0 0 0 0 482332.5366 0 0 507420.8864 495386.3061 0 0 797181.1745 0 0 7756013.105 0 0 0 0 0 0 0 0 0 0 0 0 645161.0293 798879.9345 0 0 0 0 0 0 0 3480675.187 0 0 0 0 0 559086.2968 0 0 0 0 0 0 0 0 428901.7451 0 0 0 703166.7329 0 0 0 2070534.944 0 0 0 0 0 3741642.504 0 0 0 0 4197191.492 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 508448.3932 0 0 527038.1878 474091.0034 0 0 0 3723512.644 0 0 0 0 0 5309411.828 0 0 0 0 0 0 0 518607.9024 414795.66 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2378944.767 0 383490.8795 0 0 2320569.017 1113181.109 - - - - - 951.6359 24.9 4 951.8416_55 0 0 0 0 0 0 0 0 0 2321348.164 2152773.535 2239023.539 1229923.288 2237473.808 0 0 1771536.264 0 0 0 6195301.242 2265112.521 0 0 0 0 0 2705464.877 1454029.559 0 0 0 1847272.254 0 0 0 0 3545571.229 0 1653647.389 0 2012014.977 0 2069467.685 0 0 0 0 0 0 0 0 0 1204450.153 0 0 0 0 0 0 0 0 2088860.29 0 2040009.986 0 1817659.586 0 0 2327803.849 0 4889918.055 0 0 0 2232002.788 0 0 0 1735099.679 0 0 1598606.057 1833603.809 0 4409134.087 0 0 0 0 1799729.546 1722497.202 1163630.48 2831589.544 0 0 0 0 0 0 0 0 0 1880926.159 0 0 0 0 0 0 1059671.076 0 0 0 4966475.892 0 0 0 0 0 0 2174797.85 3540826.085 0 0 1504516.47 3104923.128 1632427.875 2073097.967 2338999.674 0 2608940.749 0 0 2180380.95 1634042.06 0 1208082.953 1858228.542 0 794893.0518 0 0 0 0 0 0 0 0 0 2076698.221 0 0 0 0 0 0 0 0 0 0 0 1953008.993 0 0 0 0 2973580.881 4374037.082 4475870.648 0 0 0 0 0 0 0 0 0 1763755.302 0 0 3068057.606 0 1987195.253 2449125.908 1261231.423 0 0 0 1373203.457 - - - - - 951.8416 55 4 952.3218_55.3 8781610.002 3583667.192 5147117.416 4126773.122 6071926.649 9780137.61 7883120.826 8047386.736 12415412.61 12319032.67 7335885.83 9204138.322 11018015.57 9634527.634 10590920.01 10158896.47 9866444.375 9783299.288 11130304.19 8972860.335 8587551.004 14521501.89 7253766.144 7829895.034 11233438.88 11228372.67 8371650.324 8324925.628 10036484.07 10575747.29 9683524.998 9625733.813 7883935.777 12220895.38 9640041.284 8572534.115 8829773.591 10830271.91 8365543.281 11912341.12 6967946.594 10681466 13413004.3 12944181.75 7776247.11 9772506.198 3290277.02 4051487.794 3396861.599 4682067.788 3118957.476 3975438.37 7760675.722 7557973.241 11380916.4 10557145.31 8360045.972 10300837.63 9601052.068 8527652.338 9818126.255 9916921.462 13218966.47 8396272.846 13139188.62 3785076.377 11473434.59 11372278.54 10328898.51 8365824.561 11246621.97 11422198.95 6220072.182 6591507.059 8334240.787 9768230.215 12564367.27 8007066.707 10140506.25 9732854.322 11713505.25 12256579.83 7131614.301 10607821.39 12340233.84 8589126.658 10522232.93 11275153.27 9734440.951 10774496.01 11742824.96 11736494.45 6103410.391 10248522.53 2743487.81 2703188.31 2594856.594 3100393.581 3664602.523 4661464.369 7344255.012 4973553.393 8732836 9729194.074 8940090.414 8570477.151 11846416.41 14487832.95 13620691.75 9624550.072 7454320.6 6860603.129 13531818.31 10912762.35 5805808.409 8141390.626 11167267.02 9637089.553 8880143.11 9824988.854 6068135.919 6973983.046 8674111.956 8423029.975 8439559.666 11571251.78 10262491.19 11841738.76 13384071.52 9039956.668 11003712.99 11472769.67 10150166.39 11737228.88 9942215.612 8517957.935 8169056.834 9499241.147 12839442.98 12356365.56 9733003.256 10213442.56 4363740.962 3811702.839 2860537.308 3229170.408 5625840.121 4389473.189 4542004.229 6378929.808 9094231.467 8181817.685 8132539.603 7715530.186 10325403.09 6877638.986 9071578.359 8566959.44 9772256.4 8973857.789 11962508.53 15583669.51 8026050.197 12357944.78 8581987.62 9345509.548 11736337.54 6242938.059 6122577.919 11193669.12 10564605.16 9951497.699 7421213.062 9334193.655 11164250.71 15403443.03 10628827.83 9431617.756 14433543.28 9533705.484 11845366.56 11436239.28 11742404.32 10238464.03 9452703.236 9131723.571 9313044.55 4061228.352 4789668.168 4079019.511 7463282.152 - - - - - 952.3218 55.3 4 952.6754_26.3 0 0 0 0 0 0 2136157.498 3820774.864 5014893.365 4557706.378 4475690.5 5472096.63 9006646.812 5163994.39 5679760.838 5722158.742 4775724.968 3145501.049 6328309.965 5152076.475 4491315.195 4899658.889 0 4394127.249 0 0 3514332.569 12005527.81 1292720.379 0 11454955.75 2493266.115 0 3898493.607 4505572.307 0 4477535.125 3097250.928 2891708.054 6568503.815 4401515.142 2886451.2 2041417.053 3139328.612 0 0 0 0 0 0 0 0 0 0 6205261.025 4047697.48 0 4096769.123 5337674.553 4616221.498 4333715.623 3024938.228 4339320.345 3704031.899 4529233.404 5971410.862 4882515.712 3778187.839 6700314.532 3285718.582 11334993.71 4756989.695 0 0 4212440.673 6430514.665 7194447.96 2761848.414 2629271.835 2106806.486 7143961.353 3866324.929 8730816.243 2540333.755 2745664.541 6317573.36 2881267.767 1102939.3 2969829.17 4373777.456 3536370.121 5175963.74 0 0 0 0 0 0 0 0 0 0 4394497.827 2960024.807 2268573.858 4041211.096 6371868.335 8386730.417 11552350.06 7237913.388 0 2375431.363 4886817.099 5433999.639 6554418.753 5230166.17 3221478.976 4951757.365 5157715.026 4516780.754 0 0 4330301.124 4145099.771 7037739.065 4952700.848 1237225.41 3998822.594 7508263.528 3981616.703 3937502.892 6189739.44 5922383.321 6530849.213 3853463.71 3518057.243 2771822.101 3450154.841 2954895.754 4625841.846 0 0 0 0 0 0 0 0 0 0 5010747.87 3022783.688 1364868.079 2341458.495 3586139.856 1380358.012 0 5069385.97 4491643.977 4512141.957 3969535.134 5454940.962 0 4859943.035 9184712.167 6230176.368 5094554.896 0 0 4332572.678 4545506.922 7341291.258 3724464.813 4938094.533 4115097.976 7871100.17 4291560.199 11053516.28 4637717.955 3463134.252 5600391.186 8563878.465 3999041.355 3863559.477 1596885.821 0 0 0 0 0 0 C20368;C20370 transoctacis-Decaprenylphospho-beta-D-ribofuranose;transoctacis-Decaprenylphospho-beta-D-arabinofuranose M+ACN+H;M+ACN+H Multiple NA;NA 952.6754 26.3 4;4 952.8398_55.2 4812811.947 0 0 0 2701844.083 2132559 1727277.484 2487266.138 2298585.414 2386217.63 2477913.592 2420905.533 2592801.205 2736811.976 2399221.888 1906640.56 2083372.845 1855786.329 2765037.499 3423900.169 1943583.735 2470510.998 1625795.519 2063854.735 2127870.331 1860112.009 1979445.221 1524553.256 2007379.436 0 1720035.635 2260379.459 1805990.073 2563530.373 2629474.362 2280581.912 1810443.756 2476655.124 1899814.921 2259453.529 2157060.05 2555049.592 2311401.037 2168078.247 1765763.293 2124467.078 0 0 1607960.172 0 0 0 1499066.156 1578941.171 2606654.171 2408486.988 2178345.265 2270483.281 3440681.218 1893806.761 2017730.883 2343488.136 3630254.969 4125239.744 3306684.937 2624547.317 2460791.67 2487251.902 1963662.508 2091487.872 1762490.208 2139023.944 1366819.692 1103122.74 1505460.501 2573877.22 2759787.837 2645020.644 2309191.231 1683028.062 2148537.835 2317838.358 2411997.081 3110779.787 2761814.174 3132589.66 2156037.053 2962058.774 2568327.115 2158496.973 2034667.17 2471922.85 1448274.591 2725702.092 0 0 0 0 873729.7052 0 667587.5763 1271640.106 2338087.728 2780038.638 2403968.576 3054872.085 1883970.755 2074538.516 3845197.405 3511258.37 2803330.805 1903266.262 2648447.175 2485988.145 1325493.863 2520984.484 2263009.822 2682377.133 2113348.978 2853124.568 1254705.886 1206867.189 2230724.313 2390752.067 2631144.653 2264088.91 1277231.396 2324026.101 2828509.661 1818253.282 3084188.992 2052970.067 2467404.836 3878407.702 1705270.138 1803802.982 2003741.867 1663716.978 2973937.252 1762475.119 2049004.267 1019897.934 0 0 0 0 1274833.043 1869812.219 1580474.791 1048714.224 2194503.285 2754762.233 1720108.782 0 1673358.396 1827703.528 5666806.39 2162640.005 2420943.636 2420120.104 2507040.503 2724086.64 1934262.425 2723432.318 1990761.851 2532929.478 2666884.317 1582894.237 1768806.531 1944733.824 2290040.69 3203577.067 0 2100325.673 2186051.308 3300610.34 2590160.753 3927561.205 2698649.16 1959452.524 2705586.61 2075972.295 2369012.238 1804312.653 1942635.105 1591525.88 1776778.383 0 0 2490034.411 1695902.096 - - - - - 952.8398 55.2 4 953.3584_55.3 6350485.52 4324343.15 2490372.797 4923326.467 4512076.528 4189469.395 6944894.26 7674472.747 5217610.687 11368355.58 9889792.438 4857424.054 6896771.149 9408688.19 9492352.053 10280959.66 7707821.587 8766956.617 8401163.974 8515178.221 9439727.032 4824498.374 2473075.853 2839292.91 3056933.466 5663144.74 4774392.269 9402862.613 6289532.608 7938104.952 2976709.385 9855543.405 4637579.995 6014157.475 6816878.768 10140035.74 7437882.072 8115922.413 6293724.118 7024999.317 5979376.595 9249534.565 7527324.529 9484613.015 6563842.167 2065977.957 2091131.71 2102920.995 1388915.489 4254990.305 1285059.042 2445826.525 6525859.79 3226170.874 9549423.121 6735447.265 7582314.751 3319012.834 8510911.653 8571022.777 6063895.78 11248057.71 5161795.01 3213578.439 9537816.43 4417194.368 7062789.652 10699258.77 7127645.889 5601000.989 4894324.16 10084955.96 4277759.567 8647695.684 5454145.459 9440328.731 7426045.567 3775185.239 6534958.987 7638521.698 8056353.736 9453851.777 7922350.818 8707160.536 5881371.073 9346493.371 6470673.47 3793507.51 7022738.824 6135405.659 6525604.208 8037070.395 6242301.907 5880383.798 4655688.137 1898840.14 1745615.479 1625248.83 3131572.226 2607456.429 4585288.487 2019699.378 5796459.135 7578779.145 6110312.734 9496795.495 4027843.333 10996080.81 7511501.039 6076494.249 5761391.011 9951409.122 8966847.515 10560411.64 5019599.786 6532173.294 5349014.172 8892281.655 10701415.59 7979682.226 2025774.209 3839093.513 3245727.772 10418529.68 5848762.64 8226908.08 6111782.672 5660033.573 6656980.148 5872338.489 9571034.098 9250931.664 9565923.475 8804929.501 8771289.491 8829289.487 6455494.797 6092527.881 8651181.396 9239391.497 2398129.703 5715651.145 2217056.513 2822051.179 2942400.006 3462025.053 4167622.934 4231551.136 5990616.027 3219798.472 4455072.74 6921821.601 6042983.651 5396615.166 7036798.626 8623964.533 8246125.471 9377431.409 7494940.777 8141559.577 10113386.21 7572919.345 7029873.718 4133641.265 11331316.26 7853858.341 9716696.955 3251247.271 3965421.253 7392862.813 5574313.753 9847194.303 6049221.862 7889904.929 6668550.299 9735427.187 8768017.929 8793767.402 5174904.824 9288636.524 5791758.7 8405323.344 7174676.204 4125921.585 7065313.457 7495599.248 4487918.702 2270048.732 1661074.976 961053.4921 2450096.722 C06910;C11626 Cisapride;Vinblastine sulfate 2M+Na;M+2Na-H Multiple InChIKey=DCSUBABJRXZOMT-IRLDBZIGSA-N;NA 953.3584 55.3 4;4 953.6783_26.4 0 0 0 0 0 0 0 0 1711372.376 1516522.327 1253743.983 2610838.401 5343181.884 2648967.782 2752798.83 4259651.888 1742444.521 2450678.006 4894725.371 1448402.96 2001989.243 0 0 2983565.139 0 0 2106313.548 4983065.881 1591176.697 0 6211435.02 2621760.864 0 507646.9186 2405616.227 0 2951252.88 0 1672436.006 3178951.583 2229453.955 0 1734372.012 0 0 0 0 0 0 0 0 0 0 0 2341060.594 1127861.235 0 1305687.002 4366499.586 3301217.468 1531726.611 1027179.778 2874766.689 0 1332695.972 4811183.109 1691262.019 0 3438505.957 0 4208523.092 2748538.504 0 0 902352.8973 3110291.625 2024806.238 0 1065926.299 0 4239789.435 0 5192638.142 2222644.148 4124901.317 1586047.027 2703964.895 1997582.875 862080.4252 0 0 863558.7334 0 0 0 0 0 0 0 0 0 0 110615.586 1987626.416 1307235.257 0 3244510.491 6206191.188 4902999.941 352269.0332 0 0 2294291.042 3163015.072 4376431.481 3160277.422 2421701.516 4177693.867 1281328.001 349323.3696 0 0 0 1870888.953 4667335.373 3539088.811 1932934.145 2805610.911 2076128.307 3219072.104 2176886.74 1438694.104 5001795.396 5766148.251 0 151544.0523 2803540.1 3179115.802 2611244.451 1931727.666 0 0 0 0 0 0 0 0 0 0 2401004.101 1186046.874 1723014.481 0 1861165.585 2600870.008 0 14390637.18 1574778.5 1468005.194 2561582.396 0 0 0 2845657.53 2118995.205 1832461.542 0 0 2103274.507 2209627.055 4025991.325 2007908.317 2237124.144 2418853.626 3836112.575 1966620.488 5178571.619 1908780.337 2591455.437 1656056.753 3091741.247 2138830.614 1818360.178 1278600.908 0 0 0 0 0 0 C03640 Sphingosyl-phosphocholine 2M+Na Unique InChIKey=JLVSPVFPBBFMBE-HXSWCURESA-O 953.6783 26.4 4 953.8379_55.3 2716675.649 390781.2877 1635584.675 1409652.707 2921723.689 2242125.562 2674550.046 3002463.988 2582763.278 3653006.891 2141406.552 3477818.126 2811374.537 3791210.761 2648807.502 3608974.085 2531877.856 2463043.498 3088109.821 3537619.37 2668742.813 3552789.02 1559319.147 2752500.211 2511778.039 3358828.796 1889713.713 2824033.214 3152508.115 3493487.45 2838700.845 2797303.053 2400782.01 3024504.143 2893695.668 1847064.245 2880593.62 3128525.862 2523961.968 2618567.9 2729578.884 3410906.22 2843094.684 2832814.439 2022621.313 3671815.592 727887.2778 614455.0498 640627.917 1416818.167 0 1671018.854 1627864.868 1212906.243 2500435.715 2446018.614 2122798.095 1966487.558 2362396.41 2628588.017 2883860.404 2182021.855 3298997.318 3361223.586 2585667.165 3043956.099 3335452.602 2595179.367 3419555.365 3657206.077 3008306.867 4115548.248 1982401.016 1557835.506 2682488.474 3433483.347 3623225.401 3082025.99 1881353.292 2667616.524 3291251.213 1956582.334 3031312.584 2465331.711 2683512.117 2268530.269 3054682.025 3588167.488 2848616.341 3017786.556 3171979.777 2418393.102 2788101.326 2338196.978 603759.5933 1007842.051 0 2490231.987 762547.5318 639101.542 1126815.801 1491587.431 3292432.651 2416406.19 1866254.398 2088349.274 2688882.241 4195246.561 4355683.229 2236936.602 2664557.249 2450977.038 3337084.965 2727810.787 2136356.302 3343060.752 3611900.859 3022620.808 3189536.283 3079770.851 1929377.852 1716112.496 3231582.13 2535155.002 3778299.389 3213325.649 2494861.745 3006603.633 3269215.255 3187734.784 2383999.925 2584889.486 2575647.972 2205321.721 4176775.761 3549930.175 2867485.383 2694034.039 2749431.493 2217523.616 1713205.778 1265002.054 691472.8922 1017689.929 0 0 2273117.224 1075321.812 1679111.957 1228571.901 3232506.721 2461456.298 1920622.442 1505835.059 3642106.552 2888534.578 3402396.783 3006113.779 3003393.888 3214459.396 2825715.442 3519723.03 2978070.239 2829621.214 1916768.056 2626967.61 2313977.473 2071862.286 1603396.86 3072069.33 3590579.886 2641236.182 2840952.224 3057389.301 3530399.58 3333293.598 3368813.22 1949348.126 4040487.194 2329559.67 2368186.395 3284539.658 3792464.133 3266592.574 2444953.839 1631564.163 1897408.554 1350803.796 1240354.538 0 1960177.389 - - - - - 953.8379 55.3 4 954.3192_55.5 17206045.59 10208070.88 3536187.363 5509755.431 9123381.204 12215821.48 14821922.51 8211116.582 17954433.65 14211147.2 9005448.031 12137994.29 17805443.41 19792289.12 20391970.51 16844856.76 4836003.553 15422165.19 17042405.19 21110365.26 20830849.87 19354962.25 10302460.38 21854897.99 11814882.81 21879005.89 16005620.52 7422057.738 13304071.2 18433555.07 25827570.43 18667034.89 14304284.18 9396939.201 16038229.49 18651675.65 11173358.59 15438999.66 6894625.415 25158310.38 19390694.64 21163599.93 14062414.19 17818238.48 17376791.44 12177987.89 9070401.426 1681797.092 1190320.151 4073895.121 6834319.93 8014033.76 14471321.71 9515763.941 9587451.877 17185855.59 8415384.488 11404268.81 19360757.51 18811643.79 22286167.03 22710663.11 24472239.99 10168845.1 16473905.08 7823660.766 14912681.1 15368410.86 22893265.97 14652427.92 8938571.175 13629098.19 3655961.645 7913751.499 6069005.665 19636204.83 14008439.18 10989112.17 12923188.3 16072686.61 19627639.24 13180950.04 15919786.13 29491636.95 24316498.59 14103353.7 22978735.98 19644737.64 15340769.59 21773289.23 18735445.04 19865657.64 17553194.69 5291065.813 8274943.794 6749820.118 1460726.967 2509555.551 6520266.735 3193306.395 7169798.698 10705566.26 26623355.69 18111370.64 8573565.746 9136160.343 24386833.56 17837125.03 28179334.62 12867887.9 24360386.02 18246637.45 18585575.2 18271821.98 15105275.44 11503525.3 17750120.42 19005128.06 18011223.71 16448029.7 3353119.207 9190593.64 18513833.49 15632063 18546458.02 18492274.78 18650383.55 15510782.05 27273850.01 24913249.96 27428059.41 17568428.65 12731959.07 17667211.38 14135051.68 18252854.91 5872693.112 17360305.01 6504047.671 15882749.77 4764583.814 4963179.527 4313092.935 3824333.857 1679252.719 4008680.596 7589865.459 4802449.181 11988028.3 10138376.86 22731778.53 12817877.89 10003885.05 12627818.55 15377600.72 22478606.11 15695053.49 14848217.8 10666293.79 27044742.25 17885194.7 10575972.6 8872471.025 8567505.122 15771206.95 8543552.205 11937655.44 6005675.494 8308701.216 21831436.91 16214157.06 25338124.5 9037687.114 11740046.19 24922086.33 29909749.67 16407819.13 7930077.558 11816791.09 18333851.6 28198712.16 8681685.584 19068753.73 25918106.4 12776280.28 12762685.3 10097335.67 7592169.884 7489412.277 9345403.518 7694614.257 - - - - - 954.3192 55.5 4 954.7543_65.4 4215668.776 2943831.084 2718574.089 4188195.728 8058808.297 3574043.799 6229218.505 10361297.2 12362330.35 14419696.77 16355169.08 21708286.91 12263782.8 15522041.86 11385565.13 17311165.79 4069182.252 2839562.01 21659390.19 13999750.63 6692570.863 4876477.762 3684317.776 10143008.12 5795820.407 7546111.911 7520035.762 9886380.756 9155915.215 8588207.217 11834885.09 12314919.99 7813742.911 6040775.283 11905040.26 9637544.611 7304192.902 6572923.27 10526542.79 4996462.147 6937351.554 15292888.07 12440126.49 17355877.87 9203512.923 7841737.461 3084376.643 2128740.147 3771475.694 4040726.117 5809846.524 4093727.39 10873717.24 8104817.804 8987651.481 5078040.721 6420385.426 13274130.79 13971498.79 7677212.658 15111903.3 16243038.88 15222039.12 3323079.613 15940151.95 6601865.999 17550888.61 10810894.25 14707891.47 7482073.974 16431720.87 7630779.823 2240560.998 8185238.676 5535003.797 5921046.433 14652133.22 5024365.327 5095838.382 6447795.784 12969419.35 5087370.312 11912971.4 17347126.71 5332980.97 14129336.54 6679895.115 14281998.9 7271362.728 11806982.1 3629710.552 11951587.45 5652736.059 3053194.899 2982771.636 2551657.652 4444051.803 2291617.435 2669658.615 3983505.383 3122987.901 1829689.682 5781013.683 5544004.25 11764645.79 4965776.96 10424296.85 10583114.71 19243060.61 12707428.59 8368276.08 5586971.125 16988169.48 9115863.018 9617969.348 4937067.586 14950214.87 12539286.5 11849435.94 9086136.521 5744951.282 2625130.696 7847982.365 11523808.71 10618231.11 10747532.6 12619600.82 9228459.37 11506044.42 7671556.601 13105765.76 13475565.7 6065983.875 15762731.18 15296252.44 23135221.76 5014123.232 8948875.444 15482199.64 10042552.49 2729761 2430148.603 3774695.348 1950544.652 2615266.18 8875078.441 3902805.769 3553124.795 2702118.732 2877319.543 4967095.418 3987636.879 6168390.373 4147367.769 6827924.858 12326510.02 13811498.75 8290158.881 13689282.82 5874715.326 6913741.8 15298562.05 6064867.796 7238580.261 15656343.42 11435305.77 14980804.48 3530494.919 3698336.415 6574059.493 11319689.53 10877081.6 4002554.493 13053368.58 18139299.44 23718267.74 12215078.47 8603055.004 8350501.182 9168642.269 17292768.21 9629637.902 12939920.35 9018210.582 10119259.36 8775467.038 10032678.64 4747911.972 5656841.909 4203190.98 3636656.469 - - - - - 954.7543 65.4 4 954.8373_55.4 4756477.74 567333.9656 125397.2013 1890501.688 3645643.181 1966938.999 2067513.001 3625947.176 3202548.932 5050603.229 4669908.345 0 3109822.988 1453761.227 10589258.58 3906876.38 4925623.628 3546891.05 0 2397808.189 3470041.692 4738256.04 2097176.99 3741709.221 2806074.286 4307302.405 3850120.301 3107526.984 3974308.947 3914620.028 4655878.984 3478186.806 3853573.99 1977999.985 4274715.158 2817942.996 2950820.165 3186087.016 2780092.568 0 4702004.29 1562942.899 2672102.119 2337542.125 0 2608222.659 692549.3356 1012522.387 0 0 0 1342712.107 1258068.846 0 4344517.967 2899030.911 2393379.545 2031698.951 3759840.521 3008862.454 4103527.939 7340865.489 2341910.29 3575519.851 0 3575307.409 0 2134584.162 0 2846319.283 0 3375007.936 851255.4798 1923495.33 1045320.714 2830721.224 3877505.55 2140326.856 2090407.003 3097904.994 0 3349771.61 8273906.333 3998323.581 2778225.942 3832300.261 2812936.438 3722804.421 2696360.193 2164625.435 1430748.286 3541357.801 1412502.132 3137259.19 5028048.726 3158325.045 0 3356050.522 0 0 1422443.276 776890.2094 3006727.932 2867724.46 4374956.158 2946154.105 2661918.438 5436167.246 3293538.72 2933773.643 2945134.295 2408847.304 2991936.775 2844311.449 2810263.498 2653053.31 2801199.938 3744415.101 2553679.272 2816750.067 1493948.196 1290279.887 4189730.925 4437220.201 2780272.175 2971626.54 1986361.156 4193948.054 3161453.433 3415324.271 2532558.87 2014946.644 2840092.824 3620320.499 2261353.891 0 2528904.522 3428394.197 10773597.24 4025227.176 2320055.889 1521477.626 0 939987.7496 0 0 1739311.463 0 1481552.031 1799243.447 1556538.044 2833721.43 2464441.416 2046550.269 3792792.247 2372046.634 12059018.49 3091299.462 2106909.025 2558661.292 2637556.407 3415986.66 3917857.595 2003580.83 3232239.244 3596385.598 3054599.197 1699717.445 1280847.689 2503781.993 3171675.602 3164824.91 2893898.067 4103114.995 2985147.825 0 3226050.035 2759618.643 3542683.165 4156489.785 8031550.411 3826538.388 4426609.046 3007297.341 0 2202112.408 1999294.087 2134726.747 1022444.929 0 1287264.836 - - - - - 954.8373 55.4 4 955.3126_55.4 0 0 0 0 183348.4664 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9559186.511 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9163888.086 0 0 0 274789.9507 0 0 646187.3079 0 0 738403.8252 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9180512.846 0 636687.2488 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4847087.521 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5607595.554 707442.9251 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4857190.09 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 936234.3945 0 0 0 1267137.853 929781.971 0 0 0 0 C01936;C06217;C08238 Maltohexaose;Cellohexaose;alpha-Galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-glucosyl-(1-2)-beta-fructose;Ajugose M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple InChIKey=OCIBBXPLUVYKCH-QXVNYKTNSA-N;NA;NA 955.3126 55.4 4;4;4 955.3544_55.3 6665070.363 2593988.88 4405868.27 3558611.242 5048386.033 8443370.377 8890071.372 9063809.754 7614792.522 8211098.666 7944265.022 10071973.91 6211095.685 10209570.77 7164472.793 7689674.894 7304416.766 7093910.983 7843840.957 7281349.092 9020400.636 8781987.779 6924128.149 5582806.422 5258806.57 7751869.58 7251170.213 8669578.176 10828455.55 10693126.01 8316433.277 8390712.526 10047405.48 9419730.875 10793540.78 7804579.027 6962108.203 7806883.519 6034328.231 7560319.214 7061219.307 7865900.756 10557101.05 10356069.93 4642959.833 2632922.97 2091744.853 3356258.83 2878707.254 3872362.337 3293224.526 3385484.162 4421111.317 4915790.579 6603837.257 7971263.477 5468276.504 8109823.614 8315697.967 3948349.818 7662015.681 4760473.507 9545077.512 11802675.13 11914694.57 10917483.26 8182680.391 8904019.32 10342884.81 6879196.886 8729837.992 9991383.656 5904807.031 4119556.251 5137921.153 12434879.1 10965124.07 6180680.478 8827442.242 8348655.881 8922935.275 11006520.47 6268198.554 7091393.201 10786166.13 6798418.269 8987104.622 8684363.635 7146363.78 8452772.605 6832597.515 7129668.107 4582186.605 6446889.499 2768474.779 3459119.632 2130562.872 1869505.99 2575913.042 2499184.515 5638428.117 2834458.811 5327837.206 5551405.195 8094062.13 10510782.71 7882117.503 9825915.193 9323173.721 4908154.133 10037842.63 7394446.212 12082402.18 7912475.845 8351804.42 8201865.222 9365519.05 8604807.253 9137407.852 8047315.993 3284898.235 6024151.302 8761774.38 8253464.996 7086944.657 10530075.62 8444283.344 8452210.443 12372739.71 9690932.643 8700253.893 6568423.27 6089939.278 10722387.72 7552350.136 7602796.754 6475487.625 9961609.098 8846794.605 9001587.115 7123951.407 5706707.625 2702747.917 2798224.724 2001044.64 2496482.904 3886418.901 3351966.819 5324447.439 4320479.873 9363624.144 7777845.024 7000211.312 4416926.67 9213322.693 10503632.1 10329758.1 7799927.761 6370854.654 8295536.569 11745026.28 12549115.46 6185767.854 7995367.83 8211495.503 8720443.627 8026119.263 4826127.825 3576843.324 8496251.501 8346247.945 9894588.054 5246332.816 9349557.844 8781852.152 9255370.784 10245051.25 8125950.764 15404655.52 10159793.59 9844550.238 4823102.557 8127868.311 8618119.415 8353726.076 5004844.891 4034695.953 3579467.906 2596331.988 1554556.846 4538687.735 - - - - - 955.3544 55.3 4 955.7544_65.6 0 0 0 0 2777936.968 1743311.595 1185240.18 2743271.76 3170847.183 3469649.144 4322482.133 3705830.553 3875643.635 4300091.264 3074804.619 3498998.031 3553691.389 4364140.925 3993698.774 3540704.919 2695192.481 4124297.018 1190398.07 1982231.188 1328262.707 1981359.415 2309960.902 4930114.477 2645629.935 4754184.029 2995565.614 2473610.139 3296966.93 3987912.011 2413451.73 2444962.672 2415804.952 3560012.451 3603835.925 2527138.303 3448994.547 4232884.304 4738158.681 3885259.814 0 1995000.624 3187116.24 1915220.246 1709793.393 0 0 0 0 2889783.833 2327996.005 2546395.56 2429742.687 3823255.615 3658030.144 4836911.272 4961297.339 4102458.603 0 3417945.414 2987442.842 2163416.185 2270737.088 0 2759296.614 2866505.018 3173629.819 3256129.109 3609712.292 1382151.682 3531209.404 5423032.183 4530025.531 2482094.531 3793036.911 3011620.969 5494397.903 3400522.608 3004915.001 2514796.721 3466831.844 2788646.563 3280911.24 3497670.777 2956084.956 3731296.171 3149367.859 3496560.124 1207763.801 1566519.212 0 0 0 0 0 0 415641.891 907167.4025 3494554.644 3624525.04 2977047.883 4568018.923 3671147.069 4230083.342 3243377.54 2043989.675 4145648.054 1372762.505 3346367.147 2504628.194 3249767.596 3840676.194 5077362.952 2352907.26 2989014.145 3893574.681 3510958.754 0 1442184.856 5659142.445 3455732.909 3961263.876 3038361.52 3083513.335 3561248.67 2992360.901 4835333.223 3641807.544 3376283.397 3751669.799 4228493.177 2699577.334 2759935.719 3330898.032 3261214.725 4299360.916 2021607.002 1735677.811 0 552949.452 0 0 0 0 0 1381918.198 1835879.347 2699473.055 2303835.005 2794322.216 2222352.981 3546741.436 0 5186278.071 2321673.336 2841135.835 4080711.243 4429304.202 3628957.977 0 0 3765357.293 2689406.906 1485217.852 1369875.792 3407648.224 3903728.376 4426377.441 3856461.723 2929516.487 3515616.481 2872354.307 3231259.442 0 4245241.092 2836384.087 2034667.456 3448390.01 3406025.6 3327127.697 2985501.025 2392675.813 1779775.589 5468992.979 1928929.842 0 1265694.069 - - - - - 955.7544 65.6 4 955.8358_55.4 2586655.582 2192818.692 1904773.871 2655113.328 3756993.759 2836074.329 2092883.1 4367553.588 3972446.742 4208893.122 1589733.021 3580261.011 3566646.898 4048477.65 3792291.733 4179922.712 2957059.16 3906477.484 3996258.832 2862436.448 3739426.041 4052738.667 1547714.602 2053643.629 2957187.936 2372148.336 2930588.778 3784426.687 4205152.054 2576767.437 0 2105265.29 3656977.539 4768219.898 2854205.016 3218462.942 869822.6798 2787648.431 3144557.271 2109565.623 3148485.805 2044294.522 3864187.552 3730900.02 2646582.748 2449610.172 768558.7253 460133.4764 309259.9919 3914529.692 1468848.547 0 1494855.331 1465654.979 3910459.718 2161585.682 2135180.247 2933564.908 3660781.912 3983388.55 2109401.015 3225897.03 4001852.317 3809552.799 3808875.021 3399704.555 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2546887.892 0 0 0 0 3208245.505 - - - - - 958.8287 55 4 959.3117_55.5 4364401.62 1691863.476 2758411.609 2242319.986 4902427.426 3533165.477 2918976.752 4775141.854 4344746.197 6481181.03 4697744.909 5479479.416 4148770.854 5250444.233 3426021.749 4234067.942 3948289.59 3680952.928 4417841.008 4518748.802 3464187.275 6673358.923 3256225.616 3270626.935 5078304.697 4110233.99 3810597.557 3729292.138 4585959.307 3435615.382 4384324.895 4906311.261 4375388.714 4799179.708 4484957.881 4073396.123 3627041.613 4496705.334 3824633.046 3933206.76 4380346.269 5145408.815 5746574.318 4251085.153 4327519.401 4453874.164 1890086.272 1990148.191 980377.143 0 1703379.594 1710202.666 2566631.335 2815600.649 5013008.949 3884231.833 4377797.474 3338569.785 4152903.389 4668397.436 4846874.954 4429574.397 5876853.112 5093103.614 5627636.956 4808508.265 4837120.102 4253152.37 4355376.793 4508467.292 3100827.209 4506916.065 2295845.399 1928910.885 4140498.509 6402747.328 4392153.113 3832555.41 4777122.98 3840975.904 5005159.014 4554316.827 4789247.165 4322135.96 4663115.013 3314368.667 4365288.567 5048371.569 4253218.312 5830135.044 3520024.22 3623909.187 3750362.587 2832552.716 1460656.8 0 1550872.877 0 1943903.913 0 2071530.255 2447337.204 3872397.665 3278893.403 5228875.583 4417995.884 4438588.896 5677014.402 5578416.886 2202428.979 5439384.384 2513785.306 4771702.569 4842421.275 3595764.015 3394102.082 3720787.597 3788328.965 5210574.67 5260211.861 2769934.269 2449665.527 3998172.63 4138613.717 4032577.919 4093528.295 3880917.828 4791304.431 4994763.062 4646377.123 5638142.555 3786145.883 4630905.455 4003268.445 5652734.16 3940387.862 4181857.249 3621547.024 5312741.43 3435286.037 3512341.479 3338433.124 0 1329933.422 0 0 1581219.642 2193785.262 2370106.602 2782499.801 5100367.943 3363446.05 3292883.435 2937199.161 5629279.962 4949730.311 4982583.728 4026570.651 3725517.413 3738352.444 5150490.988 6031871.977 4600492.873 4864166.632 3747909.842 3947491.058 4692278.413 3050784.449 2440441.66 5728490.059 4875748.808 4145326.317 2155517.314 3553158.221 4472367.534 5437143.588 4425315.588 3339067.198 6548891.833 4163076.139 3770581.093 5072139.799 4492172.746 4964379.161 4842758.931 3345182.103 3802887.193 2232997.738 1396077.421 0 3395412.842 C05787;C12480;C16293 Bilirubin beta-diglucuronide;Bilirubin-bisglucuronoside;Coumermycin D;Peonidin-3-(p-coumaroyl)-rutinoside-5-glucoside M+Na;M+ACN+Na;M+ACN+H Multiple InChIKey=SCJLWMXOOYZBTH-SDXZDYKGSA-N;NA;NA 959.3117 55.5 4;4;4 959.7679_65.5 0 0 1618618.182 0 4169929.172 4205618.659 3625124.153 2901214.926 4102482.569 4668803.219 4507817.926 4174648.283 3267495.502 3480978.014 3534299.885 4629622.011 3506701.589 3181812.409 6945395.221 3899605.925 2883649.075 6081821.159 3902566.71 2466206.953 2806994.09 2459488.463 3516746.721 7524903.093 3083243.482 4688971.67 3261019.836 4376773.889 3127299.732 5928775.698 5075306.22 2882976.075 3061964.183 3405876.446 3331710.763 3121794.471 4264897.802 3410770.372 2703113.747 3737937.306 2031080.667 2362883.952 0 0 0 0 0 0 2580608.715 2429484.936 3144533.858 3833178.919 4257638.341 3960425.341 4576644.285 3493582.651 0 4088446.939 3922007.524 3800145.785 4308149.829 3112083.232 3852337.478 0 3781913.1 4042979.164 3649099.468 3037284.407 2224661.083 2067954.884 4546321.449 3232625.314 4142623.33 3778424.809 3455557.069 3015339.215 4015988.006 4080691.802 3067092.9 4311347.147 3689022.145 3936080.682 3825958.687 3573920.518 3211084.611 3064694.418 2384942.189 4239538.889 0 0 0 0 0 0 3038525.185 0 1375564.193 2364677.097 3663942.964 2568061.505 2656922.595 2968552.078 3923510.356 3606962.198 4941144.134 2319825.942 5141826.529 1569196.461 5546374.507 2719719.224 6081726.38 3722295.411 4143001.583 4587813.268 2342694.684 5640982.543 0 3423962.344 3669832.758 4602794.84 4007222.209 6821097.545 3580059.859 2908529.304 4185603.08 3846434.703 4878593.104 4206788.129 2895147.052 4316888.985 3867073.001 4119029.731 3821644.603 3080227.194 3093226.427 3693185.181 2376721.499 2309242.398 0 0 0 0 0 0 1840722.038 1742308.152 4185072.313 2395760.198 2644817.928 3320432.264 2923422.676 3686505.082 3707239.938 3692429.153 3805697.178 3337211.391 5860659.769 4370806.785 5655128.827 4526050.181 3783274.563 3470428.232 4529017.687 2086998.238 1347769.729 4315841.083 3688425.614 4350315.44 2377483.947 3562076.093 4226761.63 3978840.822 4611802.333 4404238.423 9065566.734 3063864.201 4100762.18 3572813.446 4427384.276 0 3915795.11 3142402.203 2419258.756 0 0 0 1159488.323 - - - - - 959.7679 65.5 4 960.3088_55.6 14189980.41 373238.5562 12779870.08 163564.3233 12172368.5 12273247.99 20633735.37 11285715.88 16312394.16 22282569.5 21671624.95 17445597.25 10762384.67 25422050.18 22479701.8 31327431.35 25533607.45 9658852.06 26962915.68 23321847.14 18401189.62 25677354.02 10861428.2 16528713.21 20708536.47 4170428.171 3424614.35 22019774.41 21501118.83 21858914.32 20231921.14 27336825.28 19216861.32 13548817.89 24938204.04 18722003.7 16349004.37 25369250.01 6999191.562 19966713.69 20531391.69 5142186.46 14793994.09 10085752.44 27172455.25 11927490.86 0 6014354.293 9126319.574 3140277.616 5748098.444 3728964.735 11658306.93 12179562.05 21862447.44 18508166.79 14261164.08 19006555.11 20026722.98 29837342.83 24488021.24 23861630.24 39686513.16 29433914.86 31315065.33 11082705.76 14018049.69 12068188.77 15851605.73 15855551.53 16026230.52 17013253.28 5252124.173 10084584.33 16109963.92 14695293.95 17731560.11 7046446.408 24585210.87 23342556.29 8071428.17 21404803.89 8110963.003 21910271.1 8780058.378 22267064.95 24029472.06 8230674.308 19540454.12 26863143.38 12332945.07 16200669.44 14107104.29 7014361.825 4985079.551 4875979.65 7169813.958 5353153.527 3953745.842 6859504.115 5407689.171 5311933.681 9577527.53 16743543.89 15607045.35 8745942.733 21035617.81 19180792.41 9975990.854 13222557.53 24155703.07 7170431.252 37847210.04 16874180.93 21218925.7 23070131.43 12488640.59 21756962.47 28657961.73 8888706.643 5314088.495 5428726.004 25331824.82 31610819.34 13314930.86 17435645.1 16802590.02 18264202.93 26682945.29 17112321.88 18211699.83 27162748.87 25924995.57 15549877.76 27483451.78 23258017.11 12638611.06 16299621.92 14722007.78 16803049.17 17448637.41 6982685.47 6259396.37 0 6482136.823 7646072.832 5419295.197 5242666.374 11398962.46 0 10299299.97 14053711.91 8037516.063 14374844.33 9862775.736 21867791.15 26960448.97 17620498.05 18953538.65 19856655 34512393.45 26911115.23 9667913.19 17054836.53 21580979.51 9549006.235 17458016.1 6549323.474 0 23968414.27 26191458.61 28883495.32 7656751.348 16270547.91 19413757.97 12769975.8 35162561.56 15765231.28 13258845.43 24344427.21 17271257.96 17814285.4 30887882.79 25782679.27 10448861.23 8444513.11 8449738.948 5491514.124 5407025.253 4765133.983 8790206.334 C02593 Tetradecanoyl-CoA;Myristoyl-CoA M+H-H2O Unique InChIKey=DUAFKXOFBZQTQE-XVDJLSDJSA-N 960.3088 55.6 4 960.7668_65.6 4437364.34 0 1709413.503 3321047.926 2410703.112 2906770.075 3511096.122 3246308.876 3942830.712 4468870.666 4507808.174 3787489.674 3073360.005 3939686.15 3533911.722 4630754.562 3810307.357 4403538.993 4367765.846 3361749.578 3070363.67 6425918.03 2231087.903 3882832.891 2271439.696 2690940.684 3478326.605 3574418.255 3739768.699 5407157.568 4152717.972 4158860.172 3682240.211 3426128.321 4152842.754 3502359.286 2970552.782 3850837.857 3309001.888 3547564.298 4831925.565 4140480.983 5275115.888 4218220.015 2371909.403 2681373.095 3870490.788 9654702.431 6385849.667 0 0 0 3277957.62 742492.2817 4840946.807 4384332.915 4180807.098 4406474.688 4990760.661 3319450.816 3812411.313 4367231.802 6675267.283 4982336.063 4522627.901 3733556.139 3880879.708 3234838.518 4363752.721 3141282.764 4414278.737 5056647.094 1230197.951 1394103.005 4236446.576 4619389.631 4706093.922 2290248.165 4325040.248 5647740.23 3418349.993 4091819.756 3532421.226 4576160.362 4685654.71 3786017.759 2479462.45 4069436.851 4365368.229 3857746.057 3492880.969 3966347.909 1448683.197 1053817.974 0 0 0 0 1348955.05 3643063.856 666208.5631 675471.9659 2947644.75 3446715.799 3956473.26 3540696.474 4002360.171 6247798.864 5036380.41 3145553.23 5096929.288 4031424.787 4415104.057 4173082.079 4518339.3 4614128.723 5124155.514 3297856.692 5290345.54 5616048.107 1268271.046 669101.6956 3282738.907 5229188.904 3943320.873 4028439.588 4937639.356 3981364.643 5422264.766 4009586.524 3300107.517 4424823.082 5070269.596 3781195.523 3297303.899 4117136.929 3745911.792 3686223.512 3929053.871 4026006.592 2910347.329 2442209.517 0 3369075.689 0 0 0 0 1386974.17 1840269.303 4071286.027 2734043.326 2502710.409 3698573.092 4265496.94 3930526.463 4950880.199 5341382.496 4050399.878 3404141.311 5086392.754 3452589.231 4342161.776 3969261.865 4692994.157 4647961.103 5317881.607 1217124.892 3817656.973 4955470.236 4155875.424 3505054.939 2701433.574 4081410.476 4384345.64 5755685.136 3692077.873 3868920.12 4837718.376 3645122.474 3749460.462 1666254.335 3404248.676 3846070.36 4345243.59 2590843.582 2682135.989 7194846.277 0 0 1124296.142 - - - - - 960.7668 65.6 4 961.3076_55.5 991893.5846 3184143.233 1157821.825 1233199.781 2141265.116 2373680.508 1742762.948 2993522.429 7297155.095 2812602.276 3138057.74 2529145.711 2414420.882 2514498.807 2053801.066 2487960.864 2341283.298 1962635.487 2553629.923 4244275.179 1885346.348 3207443.306 1254285.062 1849658.592 2091641.174 2068529.763 1518135.845 3922199.795 2192011.431 2183768.908 2100195.552 2211416.771 5696352.097 2937743.018 2430395.315 0 2175493.062 2215355.935 2374983.128 2274301.858 2459828.137 2153339.766 3252019.51 1935804.202 2249331.435 2285730.752 0 1177197.207 0 0 0 0 0 1781850.856 2306813.02 0 2194743.521 0 2402368.2 6369511.8 0 2022401.42 2574862.331 3527059.74 4071378.62 1438783.084 2492140.032 1837631.264 1638339.096 1849342.036 1816171.09 2270101.619 0 806290.0188 2051084.37 1988838.245 2322974.663 1796971.487 0 2197827.664 2138209.589 5195353.54 1931068.402 2069678.061 2941587.869 2671217.882 1893133.022 2724579.059 1644194.703 2261796.066 3755122.365 2037420.182 1486233.853 0 0 0 0 0 0 0 880038.1123 1198255.006 0 2073662.087 2366212.495 2292347.11 0 6016765.91 1858346.623 3702338.878 2802702.981 0 2863909.479 1944330.012 1543743.806 2901201.923 0 2634717.893 1981700.896 0 1051443.101 1056940.566 1733616.563 4854340.172 2146133.287 5676237.707 2318390.575 2464653.068 2758637.633 1785468.508 0 2180434.99 2048149.637 1020198.704 2018047.214 1921773.181 2322591.026 2049002.605 2460451.112 2065368.224 0 1564310.378 3122868.154 0 3196687.546 0 0 0 0 1115438.629 2019631.767 4040956.8 1945983.815 1702008.859 2300141.141 3133741.598 0 0 5850535.066 3716786.844 2282496.105 2738447.519 2391173.852 1930949.551 0 1630392.839 2120542.231 798176.445 1461592.921 2281066.16 2193438.835 0 4252279.738 1689394.81 2565077.095 5065576.85 2672812.659 1706995.203 1527694.324 4953289.382 2806115.827 1961997.324 2216138.419 1549202.471 3021348.309 1662006.362 1552942.815 0 0 0 1240412.071 C04611 Indol-3-ylacetyl-myo-inositol L-arabinoside 2M+Na Unique NA 961.3076 55.5 4 961.7663_65.2 0 0 0 0 0 0 0 0 2074596.593 2135122.274 2200292.799 4473558.981 0 0 0 2248704.022 0 0 0 0 0 3250621.814 0 0 0 0 8289374.977 0 3119416.862 0 2343711.413 0 1748639.265 0 0 0 0 1968159.601 0 0 0 3213871.347 4248073.089 1549662.284 0 0 0 0 0 0 0 0 0 1895586.42 2203050.278 0 1810333.521 0 0 0 0 0 0 2198442.744 0 0 3126996.546 0 3032158.083 6027223.206 0 2378397.087 0 0 2013734.943 0 0 0 3189572.708 2785073.631 0 0 0 0 0 1756225.994 0 1947751.606 3186431.657 1561488.431 0 1059673.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3343832.244 0 0 0 0 3479997.241 4898682.354 0 0 0 0 0 0 0 0 0 4114012.401 1817667.714 1903015.563 0 0 0 5532443.788 0 0 0 0 0 3617035.992 0 2097939.495 2112443.006 0 0 0 0 0 0 0 0 0 0 0 0 2624258.899 0 0 985749.5969 0 0 0 0 0 0 1793722.816 1863459.029 0 0 0 0 0 0 0 2531085.027 10894221.21 0 0 0 0 0 0 0 3086178.924 3243551.699 1537931.875 0 0 1384264.489 1313877.579 0 0 0 0 0 - - - - - 961.7663 65.2 4 962.2215_51.4 0 4126458.629 2480846.784 3138833.234 1565444.877 76501.83661 0 1561268.716 0 0 0 0 0 0 0 615925.8388 0 0 0 0 0 0 0 0 0 0 0 0 424005.8244 0 0 0 0 0 0 0 0 0 0 0 1660767.656 0 0 0 0 2914662.065 2178858.438 2694128.32 4348790.425 3449356.548 2786373.119 2193021.404 0 0 0 0 360953.0246 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1501763.93 0 0 5215861.468 0 817258.8185 0 0 0 0 0 1266475.884 385217.3939 1274057.556 2708451.635 1537959.328 2696537.748 1745075.905 1546713.162 0 0 0 0 0 386214.9429 2328556.43 0 0 0 0 2676945.963 2915395.575 173719.8969 3354791.045 672887.6803 2472759.526 0 2287799.989 0 0 0 0 0 0 2138029.627 1018674.257 0 0 0 0 0 0 0 0 0 0 0 0 0 2493444.956 1085568.548 1478179.076 1983423.619 1809095.51 3012073.881 2325702.003 2418396.663 0 0 340036.0996 0 0 0 0 0 0 0 0 2269792.031 0 0 0 0 0 0 1498282.643 0 0 0 0 0 0 0 0 0 2046218.57 0 0 0 0 0 0 230069.4379 0 1246159.694 0 2062226.207 2258137.933 3376725.153 0 C01291 3-(4-Methylpent-3-en-1-yl)pent-2-enedioyl-CoA;Isohexenyl-glutaconyl-CoA M+H Unique NA 962.2215 51.4 3 962.3069_55.6 8799893.015 8989463.736 4055085.253 6710271.036 19498854.52 12887121.48 11090235.54 15681896.54 12410478.88 21305193.22 15887432.41 15126008.85 13199422.33 18910264.8 16802732.68 15750232.97 13400961.92 14906322.56 20070059.44 16898542 12953555.63 23260828.03 11653731.78 9921707.644 14347093.88 15305447.24 15029051.46 12476858.65 18029121.84 18890499.38 17814763.31 14234816.51 13656526.24 11455319.66 14804042.64 16542888.83 13605161.09 18042951.21 12783619.15 13774082.52 19042045.54 16672109.84 16013495.84 20956876.4 12829042.41 12119898.28 7571605.261 7584825.424 6928419.699 5535654.773 7342714.836 7735326.887 12805782.21 10367988.74 15635841.76 12422248.33 12685692.47 16446990.83 18923496.45 17401150.25 17399658.48 16738985.18 24725509.76 18710897.45 11564637.74 15539635.81 16036276.37 18429962.72 14929725.98 17764313.25 15247735.08 18517769.73 9236776.689 8586683.354 12540058.41 22764338.5 15986331.61 13695242.48 19400960.09 14773132.09 13869165.93 14250527.26 18534692.04 12340239.67 16016476.46 15010075.66 13760448.65 12323768.51 14582823.79 21122744.38 17769374.19 14287497.98 11336755.76 8740134.586 4875880.316 6716934.875 4248910.635 6417678.381 5800256.132 5489923.598 6773369.483 5415591.406 16121875.08 13419732.63 14830414.51 17749397.71 14531394.51 20107506.54 17749732.36 14647286.75 12248077.69 12907948.4 21155820.54 18777101.59 10799025.81 17939106.67 17712496.6 17997621.2 11693976.92 16904251.74 7425848.131 8848266.953 17508251.6 14938674 10643334.57 19121053.81 17867373.75 16903899.4 19112269.76 18794894.61 20513475.45 17110134.24 20253900.5 17536049.47 21171212.17 10163988.16 13054769.03 14048755.08 17487589.98 15342915.97 11795863.4 12285422.53 7568150.12 7206104.991 4485210.643 5168184.02 9623411.012 6174590.477 8284216.657 6445843.624 12287623.15 12152737.06 7650646.983 8185217.681 11673856.08 12505128.58 16367495.14 19078623.77 16901919.61 14882257.78 20097593.98 20543084.02 16320868.09 19281046.23 16712442.49 15806060.93 17091638.77 8013913.978 8369329.508 14271836.54 16344756.33 12911966.57 13132512.03 18440696.03 20349773.98 23746940.03 15888033.59 15049661.12 20873420.13 17891713.39 17827348.27 15771626.05 20940369.92 16264987.07 16254094.91 11620979.04 12337893.83 9201311.107 6221277.953 6744253.735 13008052.04 C17674 Cassiaside B2 M+ACN+H Unique NA 962.3069 55.6 4 962.8625_64.9 3436250.734 0 0 0 2980652.325 0 0 0 0 2095400.392 2634171.809 5820888.788 1560839.366 0 0 1664460.075 0 0 0 1868130.479 2981594.53 0 1283548.012 0 2890253.765 2006435.41 0 1251864.097 2534129.103 0 0 0 0 0 0 2294305.601 1980815.542 0 0 0 0 2702521.339 2383034.333 0 1828514.183 2617398.393 0 0 0 0 0 0 0 0 4850361.16 0 0 0 0 2839762.695 4689415.499 0 0 1258526.472 0 0 0 1848982.555 2704991.71 0 0 0 0 0 0 0 0 1724886.609 0 0 0 0 0 2343376.981 0 1773578.713 0 0 0 0 0 0 2310266.329 1874833.66 0 0 0 0 0 0 1231611.537 1844492.29 2196356.487 2343403.577 0 0 0 0 0 3175053.443 0 1662605.545 0 1916719.263 0 0 0 0 0 0 0 0 2243025.065 0 2239146.548 0 0 0 0 0 4738271.488 0 0 0 0 0 0 0 3197784.708 0 0 844970.5212 0 0 0 0 0 0 0 2312506.189 0 0 0 568390.6623 1417332.469 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2051373.792 0 0 0 0 0 992194.9824 0 0 0 2353354.26 1932675.552 967346.2127 0 3336699.999 0 0 3251951.105 - - - - - 962.8625 64.9 4 963.3264_55.4 1588215.075 2688069.246 0 0 1449435.331 1144473.045 1561342.072 0 0 1593459.033 3815085.687 5395316.777 0 0 0 1823588.685 0 0 3588715.794 0 0 1955718.462 0 0 2793341.214 0 3730109.452 1604889.78 0 0 1931287.099 3450205.33 1676192.315 1655018.031 0 3874266.391 14708541.38 0 0 4254378.627 1735642.3 0 1907672.928 0 3975416.988 1312506.891 0 0 0 0 0 0 568227.9587 365549.5183 1763242.114 3126626.354 1849956.546 2633363.624 0 0 0 0 0 2531204.662 3052185.301 2961034.435 3108693.34 0 0 2314071.92 0 1375639.454 1072404.151 1926012.703 3303984.708 2349739.83 0 0 0 1204132.893 1764607.448 1248662.292 0 2294444.88 0 0 0 2223462.673 8081164.014 15723771.6 0 0 0 0 0 0 0 0 0 0 2462235.279 0 0 2561802.999 1085348.592 1608505.023 0 1756492.503 0 0 0 0 0 4255977.941 0 0 0 2603974.34 3519031.192 0 0 0 0 0 0 1798560.18 0 0 0 0 0 3874168.399 0 2827175.406 5134547.472 0 0 0 0 0 1310257.113 0 0 0 0 0 0 0 2894051.553 0 0 0 6018176.483 0 0 0 0 0 16173809.32 4050537.029 1393384.008 0 980443.6677 0 759103.9202 5597664.874 2801701.556 783163.2893 6970899.483 0 0 0 0 0 1582395.542 0 2719355.783 0 0 0 0 913084.9947 7148871.436 0 1103853.033 781959.1534 0 0 0 0 3809310.472 C08438 alpha-Amanitin M+2Na-H Unique NA 963.3264 55.4 4 963.6396_40.8 5499074.618 12844948.01 8349302.11 6499777.287 0 0 0 0 0 0 0 0 0 0 3397979.098 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2348255.731 0 0 0 0 0 0 0 0 0 0 0 0 0 5818232.993 6903316.747 8390838.26 8152287.924 6867985.824 13373815.16 1779395.809 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1552328.372 0 0 1740693.248 0 0 0 2994876.885 0 0 0 0 0 0 0 0 0 0 0 0 2777123.083 0 0 0 0 0 0 13665750.43 11899947.43 6149306.221 4762245.773 9138398.076 4507908.305 0 0 0 0 0 0 0 0 9322518.913 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3728785.535 0 0 0 0 0 0 0 0 0 0 7789857.917 6408594.016 6923402.396 7939573.044 5873221.957 12610262.66 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 424451.5091 0 9862640.41 0 0 0 0 0 6338407.039 5703057.634 10039641.81 5992707.89 C04150 beta-D-Mannosylphosphodecaprenol M+Na Unique NA 963.6396 40.8 4 964.2179_51.4 352536.6129 3990579.476 4077791.42 3426074.619 0 138866.7959 0 589089.3329 0 0 18464.7724 0 0 0 0 354105.158 0 0 0 0 2788356.286 683517.4221 0 3557064.808 184289.8518 7131503.758 0 0 0 0 291998.6084 5648535.971 4567216.07 215654.6224 0 0 0 0 0 0 393797.6184 0 2677019.045 0 0 0 3813489.255 3512549.92 5742027.48 3496048.639 4274616.657 3497769.262 0 0 0 0 2416148.216 0 0 0 0 0 2881980.516 0 1485444.043 0 0 0 3511184.789 0 0 396518.3448 317180.894 2023829.706 0 0 0 0 586461.9456 0 0 551417.0128 8096810.533 0 0 0 0 0 1652064.643 201176.4809 0 0 2456579.421 1795004.222 1123696.847 2153212.721 2466217.762 2951615.103 834332.8902 2709476.716 0 0 0 1294415.141 0 0 1629110.39 5950505.52 0 0 1313857.262 0 3144328.851 1010457 4436591.191 0 6587298.636 0 0 0 2292193.012 1267654.737 2312654.92 0 0 0 0 1067835.488 795866.2209 0 3541248.44 0 0 0 3375997.188 0 0 1281800.951 0 0 4900432.46 0 1649545.027 1934610.324 2376485.106 2506359.287 2016676.864 2131078.612 333815.9048 717208.7376 496658.8693 0 0 4621373.085 3104974.434 523641.3558 0 8891239.071 0 3831185.548 0 1438051.328 0 0 0 557318.2529 2254068.782 0 0 1404059.003 0 0 0 0 0 0 4933637.865 0 0 0 631188.0188 0 0 513274.3095 0 0 2221850.441 3004924.596 1561556.169 4374850.869 0 C16294 Delphinidin-3-(p-coumaroyl)-rutinoside-5-glucoside M+2Na-H Unique NA 964.2179 51.4 4 964.3052_55.6 5907396.906 7873290.13 6451979.704 5917287.563 11028254.36 11143188.57 11916273.95 13232023.07 9777141.385 12453101.43 13333087.67 13143699.85 12130619.42 12061398.04 12780660.88 15087706.78 10516289.54 12507561.52 11803067.49 10138411.43 7442078.82 16088325.37 10399210.52 13149510.4 13603847.6 10671855.25 12026669.98 6000834.685 8047598.947 15541852.51 11784963.72 7535769.088 12892442.44 14499175.41 14005513.34 0 13111520.72 10927963.6 9780022.165 13576288.73 8296690.21 12132296.37 15480708.08 9000257.244 13527224.24 13980520.98 5711887.725 5967853.604 4038884.798 2095271.33 5695077.545 7116426.92 10557034.46 9822632.288 14634594.04 8557358.672 9600412.149 13583585.6 10237795.41 13399956.19 13167544.06 14064137.44 13881167.19 10205696.9 0 7482449.886 12294320.64 7782123.944 13141662.46 11406110.78 12708370.65 14244339.72 7260762.62 9247316.677 11755699.65 16553305.76 12084425.23 6979222.921 14068301.79 11429506.47 0 14059867.71 13964364.93 14187735.08 14637039.15 14660537.9 13537666.99 9436168.389 10749892.83 11138633.33 10019807.39 13197502.73 7529273.182 8429371.214 4769675.669 5738806.842 0 0 5955602.104 3111577.329 3168740.194 7045400.875 14381354.14 10733026.59 11788014.53 13622099.4 11351404.32 12086814.89 12052454.25 9909290.28 14061799.74 10641623.27 13651648.19 13554600.87 11725643.01 10155426.6 12541705.52 10531366.34 13490310.37 11022290.02 7518835.101 0 12921746.93 13769774.94 10269842.12 13655909.99 13626116.94 8879757.052 16321064.02 12611629.42 11154860.29 12555549.32 13945880.43 12367202.27 12343833.74 11120089.76 13680821.56 0 15014300.53 13912649.93 8364469.908 9201178.11 5032788.15 4385955.54 4555850.906 0 7180250.232 5268281.191 5559001.172 7136379.493 14434833.58 10808837.8 11435734.21 10429821.38 10274467.34 13798259.52 14118886.86 13930159.43 10311093.17 13701311.27 15295972.44 16095176.34 11477685.12 13147702.83 0 10853488.22 11426034.6 7948144.254 6075838.739 15361807.67 14186778 13105691.82 9149035.141 13148708.76 15680633.71 13515056.26 10824199.64 13392581.6 15699908.48 12856767.76 11543511.74 8050211.429 14329018.59 7857275.266 0 9019656.449 6777691.042 7290760.367 4494523.679 4677291.89 12078057.62 - - - - - 964.3052 55.6 4 964.3448_55.7 0 0 6142092.091 5271421.234 0 0 0 0 0 9578663.378 0 0 0 0 0 0 10028312.9 15312824.98 0 0 7884807.289 0 0 0 0 0 0 7419728.597 3417087.19 0 0 7022848.021 14420191.16 0 0 0 0 0 9152439.37 0 3544837.25 0 0 4068443.393 12861629.2 0 6069407.708 5991406.062 0 2450914.781 0 7077397.679 0 0 0 7388600.762 0 0 9153292.381 0 0 0 0 10603470.12 0 2970646.773 0 2902362.364 13721302.34 0 0 0 5382250.496 8595789.533 10247760.35 0 8577924.324 5941761.74 0 0 15397860.24 0 15536263.28 14370546.38 13589210.29 0 13802996.38 2263620.285 0 7922834.96 7045718.162 0 2576841.066 0 4164873.486 0 5609975.964 3995281.267 7339812.75 993785.4779 1258127.788 0 0 0 0 15784787.91 9359504.696 0 0 0 0 0 0 0 0 7831915.359 0 7788077.777 0 10427741.29 0 0 0 12241050.87 8348603.995 0 0 7808540.913 0 0 0 0 14971453.69 0 0 8463648.301 14101232.02 12896027.05 0 0 7813761.432 5783062.54 0 3033769.128 0 0 6683681.806 0 1371562.945 5043418.698 0 13209767.34 12028438.58 7093319.303 0 15272577.11 11897707.57 0 0 0 16493537.21 0 8310068.394 0 0 0 0 0 0 0 0 0 9184451.762 0 0 0 7859644.298 0 0 0 0 3139384.17 0 3092491.431 15402588.61 0 1942776.555 6845313.648 3499873.171 0 0 - - - - - 964.3448 55.7 4 964.6421_40.7 5013058.982 7524600.354 6942874.748 5973594.013 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2484721.057 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6801522.987 5016169.403 6147713.285 6530288.525 6236518.029 5764893.763 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4255478.968 0 0 0 0 4507937.675 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4603235.926 5569474.198 4764354.997 6089199.527 5167451.519 5365091.379 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3690609.618 3914966.491 5085669.575 6421817.3 6145960.221 6076905.895 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5033316.207 4647902.155 7062994.369 5129146.636 - - - - - 964.6421 40.7 4 964.7807_65.6 17945448.45 8718190.645 8504335.59 8710679.609 12777524.27 12513573.22 12522973.54 13084299.24 12904692.28 14282952.74 13383813.29 25689597.53 12388862.41 34847412.38 12731538.69 13829555.67 12350441.77 12569097.65 14306840.62 13270954.88 12545209.1 15503254.29 10672300.67 14041238.82 12358717.82 12611476.59 12808577.3 12227014.01 14108734.8 14744960.39 13585750.91 13584547.36 12797239.37 14246242.54 13677712.71 13237338.4 12469238.62 13363899.52 12650601.68 13224726.1 13821315.25 13991601.4 13932443.61 14513213.82 12059693.3 12175240.76 8353674.57 8432365.948 8004651.384 6575969.492 7037428.988 7285271.805 11315723.39 11298383.72 16328856.16 14625588.4 13820863.04 33116780.33 15313884.24 14233880.02 16825939.53 16115751.46 18681045.76 12625218.87 14886009.25 13774911.52 13380485.93 14139537.39 13712126.1 13226437.95 15096408.42 14726683.37 9312849.226 9956620.876 14463057.47 14833142.66 14741581.87 12070629.53 13668305.44 14350853.45 13727130.5 15167239.18 14141857.47 14223028.71 14912033.54 13197311 14052594.95 14348798.12 13418051.05 14502573.18 13182897.23 12999496.87 11229279.3 11079061.65 5616561.125 5807523.254 5673648.552 1333322.678 3213349.098 3717745.148 8244039.629 7573933.554 17369268.55 16816737.46 15904040.63 16995468.19 17134022.99 18388687.83 18621382.1 10741806.56 14752196.88 13376811.67 18985256.62 16510803.3 13333635.79 15584165.56 15574538.83 16689522.77 15976606.84 17685136.41 7373805.745 8138301.911 15580505.94 16393690.98 15480440.33 15805527.23 16747527.66 15854950.22 17146719.33 13971660.94 16942674.45 14666403.72 14689689.68 13997742.65 16995378.73 16752953.24 14330478.63 14207146.19 17008178.87 14103606.7 10579060.29 9696824.566 1778730.469 1141032.427 752412.6147 6317051.695 7536038.45 8074122.562 9509911.584 9461430.096 14938854.88 13377048.37 12302014.63 12685281.18 13363908.68 14522745.27 15285970.49 14884186.33 13174152.15 13562151.69 15877409.8 15460381.57 13793342.25 14121127.64 14633494.4 13893830.5 19216527.53 9457233.304 9528145.098 14660234.44 14649186.78 14933449.2 11605164.03 13471174.17 15537178.2 15949690.84 15522273.75 13665770.48 17059098.8 13667636.62 14483641.12 14202525.44 31301668.01 13970697.67 14527500.24 11732395.41 11854972.81 8233566.742 8187614.817 6905249.06 10320257.53 - - - - - 964.7807 65.6 4 965.2834_65.2 2576783.951 0 0 0 1147068.441 1721490.936 2632795.162 2539349.961 1973958.848 6113842.152 5528819.4 2894079.747 1873119.43 2677327.611 2401437.68 4980594.745 2596846.074 3177699.779 2279510.95 3188257.784 2299735.168 2924203.224 1776164.46 2419033.026 3896331.306 2989945.221 2621197.884 2215217.184 3500038.343 3174651.319 1970685.58 2754815.163 3187854.937 4681709.823 2727789.04 2955359.331 1923798.492 2455133.315 2211194.024 2263096.775 8662194.141 2436607.38 2904408.161 4240423.368 5029459.4 1743224.903 0 3598701.163 0 0 5048184.582 0 3607673.517 1800401.843 4203001.75 3905625.534 2436145.541 3304288.627 2876901.173 3042610.147 2408894.804 2283026.261 4473135.673 3230200.9 3627990.46 3484940.019 3310313.04 3153356.239 2844218.33 4917725.371 2408558.536 4045631.14 1259296.397 285691.5377 2161241.683 3481106.72 2941814.28 2783498.205 3425959.964 1052814.193 2240070.362 2425290.926 3946128.521 3601278.288 2955832.729 1842839.905 3872655.942 5474467.65 2965435.552 6149731.251 6300438.309 2928494.469 1884877.978 1287483.771 0 0 0 0 0 0 2949161.52 1473296.201 2250567.495 2797993.725 2234816.988 2513443.01 2983370.15 7378387.622 2576793.511 2329068.438 3290861.707 1784670.415 3588818.77 2336140.293 2270118.768 3243177.733 1720711.136 2101945.623 2350266.232 3309167.547 2945649.637 1902199.504 2738760.4 2877840.459 2070125.061 3431322.754 2664485.008 4740095.535 5771824.347 2199062.196 4932034.7 1470817.184 2513735.029 2332652.106 3199262.116 2078125.938 5789323.479 3552188.272 3402109.098 6256294.893 1654220.919 3541616.033 0 0 0 0 0 0 1258606.898 2345221.41 1011462.182 919833.8381 3207136.678 0 1207930.037 3452755.482 2938276.869 4597760.877 2791510.964 3363896.223 6323610.813 3457008.249 2680855.37 2280812.142 0 3051287.291 0 1603062.111 3512207.345 3685579.386 3426436.51 5171897.476 2622917.153 3601934.934 3798657.778 2880250.371 3111953.368 2286739.632 0 2759141.03 4018128.541 2113731.976 3095482.443 3052601.249 2984450.398 1439904.916 3200030.366 5235342.692 8983815.026 0 4686659.149 C11541 Cobalt-precorrin 5 M+H Unique NA 965.2834 65.2 3 965.7828_65.5 10934825.53 3001021.006 6454654.17 4178336.154 7751390.981 3669334.474 5905734.239 8072339.683 12244180.72 8459844.465 6181964.917 10267026.94 5838098.054 10245814.51 7538493.835 15939620.69 12758886.41 13978127.53 11072633.24 7489895.372 9704013.55 14773781.06 5424651.235 4625196.323 6863738.826 3405926.774 9598771.212 9112738.027 10235804.3 13072456.47 13899378.24 4595702.496 5899780.639 6637452.299 12281039.57 6777022.285 8812659.493 8915647.469 9687299.178 5738938.407 15191948.6 13266653.43 7479775.319 11397277.03 9680164.51 4769074.289 3553571.189 5151655.242 1643006.946 1829344.095 3414709.682 4878525.815 7475696.822 5690423.306 5847985.377 10942866.36 10755569 11610281.82 15077399.62 7840051.157 8220845.44 16095608.66 14647153.42 9670578.635 16513460.55 10682921.01 7530537.89 8961727.661 10249462.72 8380776.411 11292411.53 5630431.84 6082130.534 4775461.624 3943169.804 7502959.097 15041669.78 6585698.888 7963802.414 5734108.179 7777728.708 13961711.89 9078549.917 9663415.379 5612615.924 12102484.79 11538361.34 9275984.512 7815822.95 9391704.902 10866525.24 10663501.62 5125322.351 5910856.67 2667495.184 1578547.228 3164726.119 4101250.531 2193400.06 3888033.021 5557865.479 4567991.033 8672753.558 6755568.195 10330741.19 10105758.96 12098962.98 15074126.52 10956830.75 6194742.77 12616941.15 10543491.76 13714332.71 6627368.073 14692628.32 9860475.412 6551842.02 4482680.271 6492494.987 14722241.93 5711886.921 6794803.566 10249129.6 10681247.92 9486448.474 9586185.545 14491563.73 12504659.19 8923116.537 4026802.121 9924795.075 6039324.637 7750842.836 9708210.103 6391881.904 9595743.291 7321891.72 12525051.56 9881034.494 11553749 3373359.325 3173728.399 2105747.103 2067084.101 1986464.578 2725899.766 3292996.57 3275502.764 3580294.795 8478438.298 5552640.71 5030972.778 8010458.558 5000475.329 4833147.085 10933462.76 5644766.455 7585158.21 8991930.289 9025023.151 15065997 5640531.061 7226445.172 7267257.204 13342834.4 15511133.41 12440545.39 6492959.241 6461152.908 13323774.52 10280226.56 9936201.049 10632453.38 11249941.09 10088238.98 10628372.26 5033369.813 13660617.79 9930481.556 6646455.291 7348001.16 9386488.087 14673900.28 12768326.96 5124462.388 10586211.26 6197949.095 4385065.839 5563397.763 3895817.295 3897108.657 - - - - - 965.7828 65.5 4 966.2137_51.4 0 8159471.689 2709784.398 1237612.564 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1058482.848 5424180.811 5055297.461 3554637.925 2708589.736 3696506.212 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 707359.5773 5760686.949 1442237.988 5995725.743 2127606.821 2007751.338 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4041936.382 2007356.512 0 1350703.542 1994195.678 1842502.163 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1784421.914 0 0 0 0 0 0 0 0 0 0 2073768.247 3008267.035 2746561.162 0 C05274 Decanoyl-CoA M+2Na-H Unique InChIKey=CNKJPHSEFDPYDB-BOJFXZHGSA-N 966.2137 51.4 4 966.284_57.3 0 0 0 0 0 0 0 0 18194971.94 0 0 0 0 20212612.21 13546255.87 20118230.28 14999382.92 15590704.6 19581898.36 17861862.74 0 0 0 9197334.322 0 13153719.17 20197676.25 12528060.48 0 0 19057090.83 17707456.01 17471834.61 18357558.49 11944635.72 0 0 0 0 19983555.13 14487528.8 0 0 11912832.28 0 0 0 0 0 0 0 0 0 0 15937649.77 9047155.721 24022280.8 18873041.76 17126659.91 0 17240994.19 15452558.44 16711915.68 7969969.344 14944940.81 0 17047781.14 9937150.775 12716720.97 14454015.79 8630554.918 18357418.31 7101163.398 0 9253763.51 0 14590075.12 0 16014774.74 0 22719005.65 0 0 17892411.66 18029686.95 16579029.37 0 19753363.98 0 16012374.99 18840033.77 13315613.11 11556322.42 13879359.4 0 0 0 0 0 0 8049276.696 12143167.53 0 0 0 11654028.03 0 0 0 0 0 0 0 15517139.87 0 17728961.71 0 23131053.24 0 8992634.092 0 0 0 0 21104975.63 0 0 0 0 0 17798199.73 0 0 0 0 0 21186876.46 16162757.42 0 0 0 0 0 0 0 0 0 0 9347480.068 0 0 0 0 21731431.1 0 7363901.05 21945067.42 0 0 0 17529839.93 21738741.17 0 0 0 0 0 0 0 0 19871884.57 0 0 16426072.41 11068812.1 0 0 0 0 0 0 13165356.64 0 0 0 0 0 0 0 0 0 C05262 (S)-3-Hydroxydodecanoyl-CoA M+H Unique InChIKey=IJFLXRCJWPKGKJ-AGWWUHEJSA-N 966.284 57.3 3 966.3449_55.6 5432366.086 7316038.881 5525102.794 7633322.023 8247647.642 8006560.304 11854830.51 8816420.483 10967156.72 11641088.12 9700591.244 11907575.01 12812399.47 18907461.7 3884620.434 17605919.83 10677103.84 6758228.774 10535668.72 11176068.66 13206336.31 18428669.98 5698344.832 6472039.739 15726359.84 7812838.295 11060763.51 11113357.83 10861296.69 12576814.79 17491007.84 11966240.46 0 13302590.96 9448169.294 8708215.356 10247290.72 10341395.71 14788492.6 11362303.43 12010959.49 10938304.1 8315618.13 13327362.43 11574405.3 10788873.89 7533502.033 6827340.729 6620111.886 5585481.696 7500468.995 5553165.561 7852620.136 4816257.679 11504240.92 8750734.732 0 10305166.87 11587704.99 12827278.46 11501690.31 8277924.13 16944736.14 7801058.2 8591189.866 10077741.68 14325686.25 9380302.385 9287787.167 7935750.987 7947711.476 13323567.34 6567776.583 12558496.44 8359706.335 12327037.18 9083789.943 11259690.77 9999762.188 10409813.35 19127684.02 11595520.16 9957741.752 13381585.52 10637615.7 14012387.74 18934117.41 13665140.12 12700780.47 10709953.3 15575398.74 9158561.774 12787131.03 9517810.092 6505377.47 5226384.664 6518795.906 3105272.162 6558489.945 5241915.921 4032854.437 5071096.693 10796186.12 10627885.84 12309381.44 8172572.147 11257127.9 14789786.79 15565280.53 10054559.2 6258751.07 8827763.565 18702140.99 10424544.33 11638428.91 0 12092677.89 13211984.89 7682105.434 8851560.958 5102609.08 4026810.883 17697621.43 13409946.86 12392984.81 13432206.03 10064492.24 12947898.52 14827395.81 9415655.115 14616313.65 12039237.63 10687504.81 11668769.18 12398559.45 12982659.93 15061237.7 12423153.54 18424587.82 10573653.44 10879512.5 5120430.761 5115218.886 6070537.952 5507886.051 3419832.214 5878084.884 6258941.825 6249313.284 5325349.608 18071201.94 7842190.943 8567417.799 11800936.83 12979545.32 9896469.278 15262018.87 11078417.62 10862836.6 14576059.43 12031049.44 18990540.39 12672094.47 12196366.37 10264712.75 18367545.46 12313156.5 5054624.961 5800470.29 17843286.37 13639378.38 12425577.35 5691032.911 9697287.655 10079611.17 9353413.586 15916875.96 7903405.771 16873066.39 13796909.97 10962493.77 10903270.71 10166714.49 10203606.21 10586121.68 6745980.329 9233763.223 5475553.973 5678004.903 4116184.385 11135734.58 C09992;C16244;C17680 Wilfordine;Cobalt-precorrin 7;Magnoloside C M+2ACN+H;M+ACN+H;M+NH4 Multiple NA;NA;NA 966.3449 55.6 4;4;4 966.6914_26.2 0 0 0 0 0 0 2252627.013 5138883.133 5536907.356 4416565.488 4320031.651 6499081.102 11850292.05 5769909.446 8286858.892 5148234.323 5954880.175 4818323.254 7104744.068 5977597.454 4600743.602 4404435.399 0 6595437.586 0 0 2813796.015 12849519.86 2744351.982 0 10111434.21 4634498.022 0 5195286.59 6942983.995 0 4113023.862 4675528.123 3482191.324 6137950.014 4895219.775 4445579.904 3688213.088 4710899.34 0 0 0 0 0 0 0 0 0 0 9213945.852 3019568.481 0 5302669.934 6100215.144 5297901.831 5787214.38 4784619.748 4562660.631 2754128.4 4193919.238 8627341.47 3746937.911 3897896.096 5140957.417 2343588.714 15188776.19 5507258.913 0 0 3364456.365 7829068.668 5583883.189 5784386.524 4417806.293 3766123.84 6285802.37 3689810.478 8878552.462 5389609.525 8507491.981 5109029.04 4483843.091 5218598.773 3807047.745 3863088.803 4322031.647 7011135.36 0 0 0 0 0 0 0 0 0 0 4388150.127 6519602.406 3183294.497 3308871.244 6964521.867 14092949.09 12584010.9 5476035.821 4285774.475 2508228.803 6611641.383 5365926.221 7566269.515 5188424.983 4089333.34 7143806.551 6164029.693 5064038.247 0 0 4552164.776 5240322.684 6372828.321 3937935.709 3773450.803 6002957.817 6244925.283 4890110.782 4363016.368 4545977.199 11159853.99 10105517.29 3501963.106 3080154.191 3995678.248 5119775.233 5391428.463 6082391.15 0 0 0 0 0 0 0 0 0 0 6388330.419 4139814.354 2090294.437 3526499.846 5501832.433 3200623.381 6131867.43 0 7327665.428 3828639.916 4361622.664 4486638.884 0 2605189.747 5132017.65 3564930.173 6846642.367 0 0 7065435.127 5332736.93 10075473.71 4993233.127 6092559.487 5303783.128 8207885.274 4900442.788 15760497.41 6686206.904 6681665.574 4956443.306 9088975.479 5247243.312 4510463.766 2597611.932 0 0 0 0 0 0 - - - - - 966.6914 26.2 4 966.7799_65.5 10860998.17 6396801.631 7091745.273 7210491.993 14310479.32 8562261.741 8197871.813 12692740.77 14923832.08 16883706.24 12099222.66 14978242.33 15359686.9 14818204.18 9103821.63 15250726.31 16358293.32 12561550.79 15060506.99 14724622.99 11820692.77 21546816.83 8395625.303 12062015.47 14695872.48 13340452.15 14947437.53 13038484.51 16053857.62 12790648.7 17651436.5 12713603.01 9243451.37 11975722.38 18753427.76 15257135.83 12440649.76 10438972.17 14589071.25 10332174.5 16609161.73 15300380.32 17826525.46 15225176.4 14650343.37 13974580.19 7031451.773 6093812.042 2757037.044 4990167.334 8222219.837 8370091.505 10832124.03 7338264.132 15605591.95 9352353.158 14339822.91 13421810.65 17595514.83 13650616.4 19499432.28 14176084.3 18322013.12 12348327.98 14504121.08 10977545.04 14722484.97 14733191.3 10321712.33 11094319.82 14225331.33 15447034.24 9913384.014 6194613.826 15411986.94 15422361.3 13095130.51 12273500.62 12244007.51 11119806.08 18824785.5 16633502.47 13825605.4 14590866.07 11583014.93 13129474.04 15171184.25 13977514.53 17825271.12 14954195.44 15689491.6 8674702.067 10502523.31 12967475.3 6099002.717 5256168.952 6557674.3 5383889.386 4820333.387 6752759.634 8771163.642 7247671.2 12638779.46 17493467.14 13115341.57 14510578.94 10286587.71 16705118.91 16987932.35 12295183.96 14223843.17 17614415.75 16461805.62 17331904.38 16977809.75 16116180.35 18105113.2 14704117.72 14313645.4 16375664.41 8466074.517 6186543.488 12029278.74 14911527.69 15363493.63 9961948.294 14108034.74 14059762.08 15253666.72 9887089.404 13141432.15 14252020.95 8581384.811 12846879.02 14172628.85 16818428.51 13453016.53 13678266.48 15016672.13 15212259.47 13478364.34 8527570.977 5231185.632 7182610.149 5174905.231 5087405.434 6537681.347 6300211.029 9045801.984 7083869.468 9663159.293 10632004.12 11190704.01 11904341.18 17294017.33 15625765.04 19780276.77 18658960.19 12791535.53 14951345.4 17852348.33 19273198.73 14868045.12 15599898.91 14221790.06 18131577.06 13753574.76 8253214.104 8745779.06 18245189.68 15801358.92 15940985.41 12521251.64 10674056.72 12868269.03 14992695.62 16654377.53 12727555.89 7877877.175 11541519.29 14077435.63 14796616.15 19798068.49 12125941.81 11049838.21 9695280.317 9167964.35 7391160.893 6318469.584 5673003.391 11579174.49 - - - - - 966.7799 65.5 4 967.6943_26.3 0 0 0 0 0 0 0 1075563.195 2135079.06 1967416.043 2244767.972 2851067.91 5370399.6 2764465.603 3195184.631 2833642.699 2629996.197 1593963.044 2193814.008 2934922.059 2087316.426 2721634.538 0 2032898.384 0 0 3645699.104 5964674.738 953305.2348 0 5820809.609 897522.918 0 1007884.965 2722120.136 0 2856425.893 2715554.218 2000907.003 2525541.551 3469988.773 2016637.611 2162656.202 1626145.884 0 0 0 0 0 0 0 0 0 0 4564633.841 1281969.219 0 884647.281 3456916.02 2283561.958 2917401.087 1412833.844 2027652.12 2246460.312 4229990.771 3438739.894 1945223.314 2616833.072 2134645.554 2433166.205 2557503.266 2289709.644 0 0 1070015.414 3082410.4 2427218.51 4868834.013 3089610.47 652948.7204 3279672.265 0 4138148.53 1854135.855 1656498.879 2214204.859 2620564.293 1576032.259 3156278.371 0 0 3684644.822 0 0 0 0 0 0 0 0 0 0 540650.1976 1434020.481 1699360.875 1167234.793 3416429.593 6277367.553 5032813.807 3357313.88 1836725.497 814332.5097 3790816.319 3704313.201 4514877.362 3392737.391 1066413.973 4070926.046 3176701.644 3204649.374 0 0 1729941.271 3053368.821 925041.7007 2411375.649 566047.05 3710116.617 2001602.36 3446686.78 2391529.672 918045.5311 4456568.774 5356445.929 0 1533219.873 1572604.76 1596680.437 3168942.471 1943813.92 0 0 0 0 0 0 0 0 0 0 2543573.894 1269275.407 6651933.329 1480605.417 2506864.049 0 0 0 2584562.504 0 1979412.345 0 1078181.197 1510280.891 2047362.504 2053705.992 2667883.137 0 0 2854467.178 0 5932092.458 2476106.483 1521295.378 2018940.949 2955877.834 1941380.057 4989101.018 1520446.221 1975992.707 2826295.434 1865344.885 3010865.893 1672478.979 2167896.185 0 0 0 0 0 0 C08808;C08942;C16912;C16939;C17067;C17070;C17460 Gratiogenin;Echinocystic acid;Alphitolic acid;2alpha-Hydroxybetulinic acid;Crataegolic acid;Masilinic acid;Siaresinol;Siaresinolic acid;Sumaresinol;Sumaresinolic acid;Alisol B 2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na Multiple NA;NA;NA;InChIKey=MDZKJHQSJHYOHJ-LLICELPBSA-N;NA;NA;NA 967.6943 26.3 4;4;4;4;4;4;4 967.7833_65.3 0 0 0 1531855.947 2756550.328 0 1559616.203 1534324.445 1446799.387 2231427.126 2228671.216 2045845.081 1109420.442 1909254.195 2102699.011 2749754.757 2035864.137 2162614.474 2130834.756 2171211.337 1303083.796 2853775.045 1819081.337 2031671.83 2271242.294 2429669.536 2376752.29 1926322.427 1848569.21 2266304.139 1819448.218 2350633.892 2550473.955 1580050.929 1857239.912 1360318.183 1369862.048 2022880.599 1647376.522 2402246.858 2291920.062 3224862.315 2434291.306 2486405.256 2731226.618 2610642.063 0 2471523.243 0 1840322.046 0 0 1819223.174 1922314.103 2532553.755 1970090.82 2082235.039 2316008.13 2056276.803 0 2776905.29 2746448.666 2648534.771 2248532.133 2180505.562 2097284.452 2180889.943 2562952.697 0 1414417.684 1602729.881 2305901.009 1957780.901 1099437.183 593637.5602 1880408.783 2475959.494 1626768.715 1695183.179 1880436.37 1825823.708 2568676.292 1871940.845 1722532.813 2280152.436 1705277.091 1411058.397 1863382.453 2017870.378 2563800.878 1883637.825 1861342.337 1878747.029 2223369.914 3727982.525 1707509.148 0 0 2782232.88 1011410.471 1277040.514 1288767.361 3201673.396 1382791.022 1062641.436 3284323.264 2042369.838 2231658.12 2517153.258 2329830.37 2504454.011 0 2936104.169 2313106.111 2595293.86 2637520.89 2316567.242 2087925.827 2257306.686 1983395.196 1511607.304 936373.2424 2242158.278 2645009.79 1709688.694 2442823.111 1804427.869 2376767.438 2636745.695 1567811.516 2163682.299 1477874.981 2476065.829 2411403.398 0 1362839.002 2109679.445 2165232.04 1993545.868 2435972.206 2096557.247 2128622.739 1007482.277 1203042.987 3003790.345 1554611.276 1012932.005 619968.9559 649721.6744 2177582.029 1803547.31 963858.1715 2308793.764 1872084.711 2002953.798 2442244.647 3216014.14 2624043.784 2087009.982 2270879.362 2677931.472 2755656.776 1613654.777 1145707.962 0 2003368.192 0 1953561.519 1132816.962 2632216.014 0 0 2931394.207 1641562.516 2297025.968 2876301.024 0 0 2171653.268 1746732.065 1697185.404 2386428.824 2033721.152 2256616.728 1856873.828 2579983.656 1790977.867 2308317.825 0 1783897.896 0 - - - - - 967.7833 65.3 4 968.2116_51.4 0 7155033.525 400073.3202 1897322.911 0 0 0 0 0 0 8420006.185 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2833973.513 212634.4471 5232780.767 4351924.529 2438408.927 2735849.205 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2612720.41 1844425.397 2596758.781 3099012.69 627754.1134 3376232.471 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2707343.438 524167.3487 2938255.797 1291298.77 1205120.79 2304936.089 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1952368.678 2600219.143 2510037.081 1122971.746 C00582 Phenylacetyl-CoA;Phenylacetyl coenzyme A M+2ACN+H Unique InChIKey=ZIGIFDRJFZYEEQ-CECATXLMSA-N 968.2116 51.4 4 968.2967_54.9 0 0 0 0 0 0 5484464.445 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 871418.5085 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2889892.701 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 890440.613 0 0 1876070.734 0 0 0 0 0 0 0 0 0 0 0 13830773.04 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4627699.157 2364783.512 0 0 0 0 1555258.738 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8931262.245 0 0 0 0 0 0 0 0 0 0 2542970.94 0 4495359.465 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1515656.152 0 0 0 0 0 0 8006238.605 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 968.2967 54.9 4 968.3424_55.7 3645289.09 7251076.55 6042561.531 4170819.984 7072191.264 7322424.474 7556451.725 10413130.79 8144253.767 9091645.944 8861193.192 7219184.68 8317004.547 9664619.577 5852422.03 11030336.64 8660168.631 7409816.185 11138048.98 9919757.282 9440052.28 10535516.38 5209651.475 8481504.046 8748828.457 8145314.594 7996941.188 7951459.76 6295242.569 9016180.914 7455169.278 6070994.435 6926023.037 7477825.248 10525221.48 4796635.294 9006316.443 9032254.575 6627194.506 7800551.649 10533023.13 9450238.352 7900397.406 7541737.629 6801230.777 8357052.286 5459598.14 3719797.241 7231441.498 3818326.798 5684351.061 5541036.322 5444729.965 5240335.834 9333613.919 5391845.364 7397632.517 8841190.3 7869734.867 10473047.91 7680840.395 11887612.28 11504348.1 12501244.75 5582060.4 7989359.929 4608550.984 8934777.789 6099539.267 6317840.062 7548284.175 9718125.019 5945652.858 4198692.086 5765883.334 9074648.765 8201932.485 7938944.267 10415698.35 9314829.046 8464690.21 11176894 9923223.928 9152610.437 7661851.624 9029662.655 7652938.417 6987268.306 10187111.96 7657053.201 8955777.922 10422073.74 8170654.255 5857962.387 4322440.798 6223790.904 4470258.001 3669541.459 3730635.836 5151043.801 3833724.985 5186769.068 10047452.33 7168657.749 8668554.674 7954432.638 9632808.632 10094576.32 9009852.642 5732359.424 8063698.389 5407425.96 7684574.194 10617455.25 8634789.294 7766519.206 7800136.287 7423165.009 9354565.272 11430341.68 4080092.314 4482825.3 9144589.351 7655597.048 8740433.245 7971003.247 7991710.744 11335973.27 10270338.87 8497965.044 8143685.579 6962632.224 8623024.812 8440652.464 8388750.217 9005707.495 8205136.424 9410660.149 12258363.55 9774966.485 6243352.755 7039940.053 3614118.573 4998433.792 4263545.078 4017655.38 6767212.982 5034990.822 3471100.417 4563656.99 10229581.88 5220937.855 7806478.865 6979267.281 7451072.656 7804164.336 8669174.857 10480668.22 8036731.287 10198135.96 10661719 10877764.74 9162167.018 10561475.89 11310068.64 9495876.977 6511367.322 3124739.55 5133097.066 11150176.55 6452490.796 9230232.841 7508549.3 7111591.824 9925634.612 13106248.26 8244100.701 7687255.707 8079829.904 9449941.026 6721328.995 5915141.632 8630109.811 7654305.975 7648905.173 4972897.058 7571884.947 7272944.531 7315944.486 4011302.715 6850868.519 - - - - - 968.3424 55.7 4 968.8381_65.1 1951679.58 0 3555430.106 2030807.22 2858523.928 0 1782623.605 1755849.737 1744843.098 2551865.977 3556543.221 3819139.966 1620669.559 2757061.957 1744585.081 1763940.274 1959579.248 2121932.066 2097746.198 2843635.091 3095968.318 1804896.074 1641593.409 3006992.375 0 0 0 2131008.862 2666346.65 0 2962696.056 2471837.626 1865191.994 0 3112201.857 3121208.962 3099305.703 2637730.446 2518218.049 2626012.792 2500506.882 0 3170469.466 4121244.248 3402528.582 0 2283835.605 0 0 0 0 0 0 4527157.63 0 0 1939469.166 2321574.447 1978645.289 3847571.63 2678234.635 2954482.196 0 1909590.524 3023768.765 0 1396076.908 3148848.153 1459669.35 1535233.144 3835536.097 2048139.123 0 0 1557834.855 3265979.736 0 2516610.712 2642509.722 0 2050070.765 0 0 2380716.353 0 2403126.089 0 0 1170174.944 2232975.415 3740736.667 1366827.612 0 0 0 0 0 0 0 0 0 0 2678373.252 0 0 0 0 2680196.66 1559947.164 1670679.701 0 3545840.168 0 2931616.965 1298311.741 0 1516655.968 1895245.468 2217422.71 1934938.414 0 1065147.131 1636462.566 0 0 2955999.497 1781935.779 2364691.65 1449569.401 2427830.776 1384029.418 0 2691607.714 0 3248458.268 1898207.505 2825624.222 0 3569698.188 0 0 0 0 0 0 0 0 3500890.392 0 2180896.483 2177108.941 0 2281006.2 2424180.737 2284257.185 0 0 0 1942448.399 2267932.483 0 2793053.396 1857040.816 0 0 0 0 0 0 0 0 0 0 2729785.751 2788178.761 3126618.351 2498177.476 0 0 2187963.181 2563153.178 0 0 2504641.522 1960526.556 1738755.208 2478290.387 0 0 0 1133100.806 - - - - - 968.8381 65.1 4 969.3323_54.6 0 2183055.08 566263.3585 0 5421107.374 679261.1567 0 0 1231760.91 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1867662.812 0 0 0 0 0 0 2525700.867 0 0 0 0 0 0 0 1367516.601 1265047.745 1913140.413 1496259.603 1075722.509 1733904.696 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2317007.404 0 0 0 0 941017.029 0 0 4324085.765 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1573697.252 1006806.711 1464102.251 678008.3295 806335.6988 1424420.845 0 657804.9923 0 0 0 1644799.073 0 0 0 0 0 0 6421899.365 0 0 0 0 0 0 0 0 0 0 0 0 0 2927714.671 0 0 0 0 0 0 0 2960919.637 0 0 0 0 0 0 0 976868.5107 1032916.728 1185055.66 2274164.896 1526565.168 1516825.406 0 0 0 6663461.198 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1851266.87 0 0 0 0 0 0 6893711.186 0 2526262.115 2016393.964 0 0 0 0 0 0 560242.5678 0 2721318.666 590212.3525 2028018.919 0 - - - - - 969.3323 54.6 4 969.7965_65.5 20718787.81 10712948.15 12785848.13 12015009.05 13453212.35 11867096.48 21407063.64 22778693.19 21836625.17 26100772.34 24522861.58 25100342.67 17872373.35 24514084.71 24169207.51 22357557.92 24505193.93 19780903.57 16584633 27247725.8 22559842.86 26093705.98 17498052.29 19189225.67 19076846.22 13508026.7 14190354.93 18260323.59 19523168.75 25287239.69 23371999.74 27898538.28 16393568.38 21987917.83 20911954.16 22292108.96 17665574.64 20528669.02 22550785.82 19447742.93 27036052.89 17541227.5 19828903.18 17266778.8 13630152.18 14066980.6 5163176.643 6911175.042 7597763.21 12124763.54 9931624.784 10494874.23 14840835.19 15621687.58 25211735.87 19341321.06 13602921.7 26606887.32 23928925.48 22727191.72 31222013.23 20684151.87 29650454.44 23263314.85 28895687.27 30542003.46 21597380.3 19203030.24 20097466.21 23803426.53 17359557.28 19131407.32 15088973.69 12852749.93 15752489.01 18454752.04 21492341.93 19501114.83 16054850.36 25820908.9 19127341.28 25884717.72 15520962.8 18572946.06 24526704.47 18536427.52 23347317.49 18983363.69 24400629.1 21852314.87 17753069.6 16944380.29 15042015.74 10659525.03 6774345.044 5588967.387 8943940.3 7389774.39 8486460.206 8303696.89 11912461.51 14599908.56 14532574.43 21808796.26 19837727.03 15669038.89 18488587.24 21131313.58 22741245.86 14178497.6 22913110.36 26817414.24 26945139.18 26520655.15 23770037.43 26919579.32 26539885.11 28873311.1 25415108.95 24256074.92 13606712.52 13897206.58 20040667.27 26269445.91 21646263.52 22380214.83 21120257.3 21688333.45 20756885.87 14727504.43 19363559.52 14119156.17 21259787.67 21581913.01 20556776 20640108.85 18742721.55 15981873.15 23836650.12 20647004.12 18990430.9 11673044.02 7242711.823 7817357.077 6633734.002 9257106.854 10961192.5 11869414.19 11769280.75 14395006.82 18484255.55 18716834.02 18059590.07 14165148.78 17973357.77 22553265.73 26941920.21 20881387.71 27567749.8 25413025.88 21515025.73 23662338.91 24594983.95 17421283.44 27357797.05 25012848.17 20453222.87 15618349.48 14058832.32 17052227.41 18776228.85 24639745.27 15907701.41 24610003.23 23645089.65 19225511.27 27178140.16 26607079.14 17707339.76 18222297.36 21374742.86 24648680.94 23907855.11 16778786.4 17960284.56 12776254.12 14782959.56 8987092.731 10010365.96 8442543.614 13057855.74 C15294 N-Methylindolo32-b-5alpha-cholest-2-ene;1-Methyl-1H-5alpha-cholest-2-eno32-bindole 2M+Na Unique NA 969.7965 65.5 4 970.2978_61.7 30305419.28 19177948.94 27353021.41 25646262.43 18574491.07 25978736.65 21512912.69 31391224.39 31224905.48 25274441.7 27527634.78 30298970.11 25947611.28 28877595.78 26431931.76 24167830.28 14887888.91 20319558.9 22467882.71 31830750.54 17093655.37 22747494.92 23820359.5 30261448.93 20052044.59 26352725.63 24845925.08 22983220.88 27500913.36 40438977.54 30230251.9 37351506.22 21151767.38 32978681.71 21389142.61 19489904.66 19845711.93 24609186.32 24027227.19 20336176.91 24824902.14 27645995.65 30203372.42 23217356.15 23244400.88 31236480.14 16215056.3 28109635.47 27229630.93 26024842.08 19351516.73 26966782.7 19795823.26 26356202.43 23610285.87 25508820.44 11084581.22 29409399.77 36550513.78 29750832.78 27067976.93 28210652.73 32183880.24 36723751.56 26736308.14 35324339.84 22967052.81 32336164.14 27424419.08 24498111.53 22473908.1 24923874.74 9757366.496 22967752.03 24120307.43 32540417.18 27797099.07 25516176.62 27325037.39 29957354.01 30845463.62 26062026.99 31619139.28 21867309.5 22751372.58 27164891.92 26244891.27 35149374.8 29466194.69 24463159.47 27387071.8 17197709.38 17068876.93 26985856.26 18102903.27 21054604.93 17146381.58 20793420.78 24048823.9 22834295.92 15220070.48 14334391 34129842.9 22975683.9 27580489.27 26415408.57 31624549.32 27773183.59 41010527.53 33276328.6 24456505.97 33078061.52 24917033.56 31736520.69 23091287.89 21052900.69 25284311.23 29408437.07 24121051.1 36290578.09 22515012.55 14472977.95 30021039.94 30529260.33 23060161.43 32838143.85 21170512.27 24741198.56 26127788.22 24841719.5 29380464.58 17268585.6 36425984.15 30049982.33 23387032.32 18681136.06 21614813.17 16274171.85 32850082.81 28378598.57 17712131.9 14577027.94 20427969.46 22371823.76 23798509.17 20714951.72 26829775.04 26487350.44 20355585.1 10593721.31 29598504.21 21456187.11 29329716.37 30025275.82 27909593.96 27368258.04 34804990.36 27814555.28 25354232.74 27094114.78 28353386.34 27596605.6 29957854.02 16981016.61 36523619.13 25459350.74 23967612.39 14779194.93 15286756.54 20545375.16 30362491.59 33324802.63 29262200.77 33931897.33 24230530.1 36651304.18 27837862.99 25421353.97 18163899.67 27245060.63 26684999.31 22324054.51 27085674.29 33484028.5 15708172.13 18882239.42 22841932.29 26114895.84 19113791.8 24179455.96 29245739.55 - - - - - 970.2978 61.7 4 970.3378_55.7 0 17072909.61 0 0 560943.3706 0 0 0 0 0 0 0 0 0 0 0 8835929.652 0 0 21900364.91 0 0 0 0 0 0 11390525.27 0 0 0 0 0 3568561.15 0 0 32632030.11 0 0 0 0 0 0 21767393.53 0 0 0 0 0 16055417.37 0 0 0 5468806.588 0 16854022.23 7820130.969 6001051.124 14916245.24 33618205.54 16631300.16 18645881.45 0 0 0 0 0 0 0 0 17647193.27 0 0 1367897.227 0 0 0 0 7115921.341 0 0 0 0 0 0 0 0 14300981.94 0 0 0 0 5333257.162 9009251.756 0 12093023.39 0 778352.6716 12641135.15 0 0 0 3063978.708 0 0 18377520.03 0 0 0 0 0 0 0 0 0 18285481.87 7641002.174 5708282.358 0 0 0 0 2049493.147 23271296.64 0 0 0 2780711.717 16306161.28 0 0 0 0 0 0 0 20049279.95 0 0 0 0 0 4700136.311 2209689.193 0 0 0 0 0 7200590.446 0 0 0 0 0 0 0 0 0 14974486.08 0 0 15578664.4 0 10871580.65 0 0 13653402.08 0 2832065.736 0 0 0 0 0 0 29554047.22 0 0 0 6645694.307 0 0 0 0 8740947.933 0 11287268.29 0 8325692.264 0 0 C00154;C07296 Palmitoyl-CoA;Hexadecanoyl-CoA;4812-Trimethyltridecanoyl-CoA M+H-2H2O;M+H-2H2O Multiple InChIKey=MNBKLUUYKPBKDU-TZIIWEFPSA-N;InChIKey=ZYUOZFCHODHLHG-HCCYMECPNA-N 970.3378 55.7 4;4 970.7946_65.6 11003887.2 3380909.804 4455756.739 6265415.071 7483842.923 10353378.91 13652821.81 12187692.7 11241325.59 11841440.94 9498600.141 11560171.54 10356852.21 8600151.503 9013641.002 12094266.34 11937478.04 8964048.997 11590630.31 12447769.55 5166899.266 12905339.22 9958662.094 8472405.778 7215574.449 6715895.184 11640943.79 10414725.7 10842584.06 9213227.685 9747629.931 12534055.49 10594797.44 8026528.141 12910174.14 8199537.056 9289029.483 5441346.829 12155042.04 10076548.61 12498145.03 12308627.73 11119037.11 10056745.52 10666622.8 6446149.982 4219723.792 5513307.722 3870105.3 4643693.667 4276788.697 5257976.97 7902677.99 5763930.462 9815627.39 12049459.52 6450188.308 10454559.09 7075587.765 9812825.772 15109138.47 10506627.67 16565980.67 11441612.78 12974276.67 11920089.66 10821170.01 12964100.24 7615143.134 10474876.3 12262426.33 8858564.014 7842383.431 6995149.324 10892037.06 10454510.56 10433648.23 8436773.347 9267762.162 11091577.44 10081736.52 10852147.11 12803167.23 9630063.096 11062527.13 10885716.83 8226939.325 11476144.73 8878554.15 13000387.69 11558755.48 9350083.839 7349165.098 7000497.974 4217529.728 4753966.635 3365751.359 4458444.816 5178347.775 6065736.769 4700952.07 7222684.841 6530051.265 8994183.93 10121076.04 14365353.87 11657187.41 13855118.92 10913537.65 6397999.953 9869653.232 10469757.19 13637031.65 11812599.02 12175410.49 11608041.62 12358388.71 11023353.82 12417387.73 14202462.33 6452012.017 4914306.981 12283330.13 6420437.448 9996303.634 10041786.66 11805400.12 12746431.53 8026792.383 7718146.066 8663064.74 9963230.962 8723896.133 9992131.693 12335457.25 7931555.861 9020758.319 11692687.93 10556444.5 12657932.34 8643107.663 7292245.307 4196456.268 4283632.59 4414889.057 7140798.45 5003438.936 5770722.318 5287741.047 5268967.808 9551910.215 10104813.97 6314601.78 6543998.012 8250686.436 8835399.742 12116721.56 14632073.09 12441271.54 12931606.11 9154287.29 9243183.065 10634888.49 8570659.014 12629066.72 11457952.08 9094309.191 9231005.484 5811296.165 9168037.969 11423773.84 13761630 10691207.49 10950872.81 10558507.26 11578571.57 11577565.29 7083705.486 14439864.91 10189415.38 11692837.66 11700345.96 14353667.17 9245294.243 6207835.125 6294802.747 8515077.429 5799645.314 5784175.047 5630883.378 7036644.164 - - - - - 970.7946 65.6 4 971.2979_65.4 3135752.603 6278121.656 0 5200362.083 2177501.533 2364836.101 2589271.206 2879251.666 2452821.452 1502611.483 2797354.127 2611649.232 3631419.853 2652016.545 3587446.565 3215259.084 2299929.279 2380301.513 3030072.772 2963915.7 2649522.749 3311015.192 2715783.465 3226386.672 2235888.21 3132275.096 2389939.673 1732495.865 2535362.236 2524374.168 2874165.503 2682261.543 2132412.805 3214032.027 3308167.884 2624090.851 1896775.823 3031129.142 3154670.517 3773698.671 3932920.37 3542618.034 2512055.038 4130696.157 2724956.314 5319386.069 0 0 0 8778991.635 3632262.777 1074782.443 2211869.919 2583351.387 2754259.418 2977134.897 2190273.919 2951113.967 3009624.119 2464865.041 3900853.423 4068213.258 4156386.346 2208347.468 3972210.578 3684409.204 2799240.506 2857601.832 3273212.869 2765024.268 2584021.81 2582935.944 1712859.336 3677060.301 3227881.406 3187082.612 2579985.167 2940677.452 2789552 2694847.846 3044482.919 2992748.937 2329212.562 2646328.789 2947258.949 2532079.754 2703745.316 2516645.222 2593385.155 2603217.549 3158766.516 2677173.165 1865716.741 2368967.104 0 0 8611090.808 0 0 0 2130280.485 1856618.338 1781989.151 2803937.47 2798247.871 3197280.989 2282241.026 3227862.812 2736143.691 1876120.838 2852371.564 3487216.77 3126378.513 3255264.712 2824051.409 3428768.076 3940922.927 2576527.01 2782089.293 3150644.687 2537518.358 1971696.384 2645094.768 3140157.446 3706993.736 2883504.193 2547439.087 2514645.637 3108679.284 2735785.74 2505724.614 3797912.994 5780346.843 2926002.141 2999165.919 3671220.525 2291100.685 6684277.167 4196341.978 2841520.527 1599406.609 2340235.707 3875078.704 0 0 0 1680276.69 5197291.541 1559124.566 1900271.922 3109649.02 2264731.571 2827734.981 2110229.816 2623721.884 2650790.91 3088372.015 3621017.393 2770755.207 2897055.777 3352309.381 2827542.972 2956388.551 2784266.789 2870666.102 4078154.612 3226466.315 1721602.539 2028615.792 2456108.311 2967844.401 2900694.404 3036936.169 2899122.008 2824426.084 2648016.045 3376618.46 2592515.425 12305460.2 2740657.423 2412863.623 2767309.003 3276448.423 2679141.833 2841895.247 2688664.063 2599745.159 3523889.652 0 7081640.513 2879896.037 C11502 Mycothione M+H Unique NA 971.2979 65.4 3 971.8001_65.4 0 0 0 0 0 0 2328965.887 2182791.504 0 0 0 0 0 3825759.122 0 0 0 1899996.96 0 0 0 0 0 0 0 0 0 0 0 2757970.977 0 0 0 2230707.647 0 4849811.548 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3655435.84 2176271.848 0 3925104.536 0 2751312.284 0 0 0 0 3886820.762 2491548.603 0 0 2264745.631 0 2385387.989 0 0 1982897.32 0 0 3237300.142 0 1218277.629 0 0 0 3164979.228 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4115957.088 0 0 0 0 0 0 2824719.478 0 0 0 0 0 4157067.768 2492807.002 0 0 0 2596023.343 0 1341989.587 0 0 0 2621817.937 0 0 0 1993332.088 0 0 0 0 0 0 0 0 0 0 0 0 0 1253938.387 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3225283.414 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 971.8001 65.4 4 971.8472_65.3 3110604.445 0 0 4058403.973 2641123.947 2856567.628 0 2213800.853 3422583.287 1999711.912 2663507.164 2180651.638 2573714.462 3816472.167 2751176.739 4038119.346 3636369.612 1420175.686 3920859.583 3093839.838 2604016.204 2622115.209 1816650.738 4056987.786 5024685.232 5677123.936 2720143.311 2194635.251 3603788.298 0 2124167.742 2770765.121 2358973.316 2209373.618 3973487.5 3523647.183 2938818.029 3185526.451 0 3287062.829 3817433.907 3534456.591 3333350.516 3912794.259 5029145.392 4987079.212 798906.9325 2966966.236 0 0 3507402.415 2620226.83 3208631.73 4126427.193 0 3317976.375 0 4339532.253 0 0 0 4462642.646 3614187.214 3260317.907 0 0 0 3355631.288 0 0 2887886.319 0 4157115.605 2186630.83 2838683.509 0 2504000.786 0 2939167.641 3468026.869 2479364.319 3207902.356 3106218.864 2502676.61 2720592.727 2328095.857 3040339.39 0 3984559.353 2251949.543 3314845.331 3364189.068 4057468.643 4726970.706 2065960.005 1233255.563 5253367.671 6058990.655 2933764.291 2135385.85 3139172.84 2828744.258 0 0 4285414.951 2348898.945 3372444.117 4517662.948 4438203.926 2661544.008 3091959.539 0 0 3514754.414 2698648.323 0 3042374.871 0 0 0 2357625.243 2729764.19 0 3122439.283 0 2695857.959 0 3354604.143 3989192.79 3717520.41 4054189.462 3003635.475 2191016.673 2710466.683 3219844.189 2458918.747 2842593.26 3077909.44 3113340.532 3324371.154 3384283.704 3450414.872 1904044.832 2359153.862 2736812.732 0 0 0 3309834.255 3191914.045 3779360.889 0 2697353.185 2671986.701 3281289.755 3661373.423 2977895.425 6671893.289 3008910.077 1811046.098 2501300.201 3438130.221 3375732.683 4559025.558 3277265.786 3866911.077 3047309.714 2814568.659 1283429.219 3853738.273 3330506.221 2348349.861 3741943.951 2585810.012 3898192.072 3767862.337 2630236.104 3015050.712 3485984.585 2910799.124 3007981.452 3312601.362 3305576.343 2539509.464 2766023.412 1254577.262 4140758.992 0 0 0 0 - - - - - 971.8472 65.3 4 972.2911_56.1 0 9743560.798 4578463.173 8568747.52 5829013.936 6095857.209 4826238.362 6776922.786 0 5765645.779 6293121.102 5682368.187 5837218.026 0 5961586.894 6517668.464 6331123.862 3335160.974 6330280.679 5244060.373 5701608.296 6516913.507 5041630.382 5916009.531 6298178.978 4340901.731 0 5161928.344 6420065.005 3590281.349 5998778.984 5761894.195 4420940.914 5966729.944 6101674.011 0 0 6282521.481 5460842.79 0 6374483.368 6473466.997 6371950.461 6407336.363 6227878.985 0 4804766.81 6548686.727 6045637.15 5613958.474 5616604.467 5222532.534 0 0 5701755.695 6892850.054 6512243.233 5905721.141 7544749.962 0 6254459.296 6864032.86 7180438.292 7268946.139 6546624.949 6321478.674 5968757.612 2408045.188 6125350.879 6070351.474 5140477.23 5484205.072 4374041.397 4475331.151 5172912.984 6541858.92 6882102.392 5532423.312 5531684.229 6553290.411 5928148.317 5952983.85 5238618.921 6310225.827 6525631.903 6630069.098 6539559.826 6335058.036 6086606.95 5819807.149 6408926.919 5309138.664 5835599.191 5612516.035 6537390.768 6494955.575 5821237.955 3948249.176 6227696.78 5038801.08 4597952.017 4700207.282 6755421.211 5706129.168 5381763.582 5941514.547 6261860.058 5289699.757 0 0 7018082.231 5520841.732 7372366.536 5902334.564 6034308.032 4607122.528 5956966.352 6577130.844 6924639.755 6612710.133 4622827.086 4470236.665 0 6536997.377 6930489.601 4696525.589 4992704.533 6995422.096 7507510.736 6767273.811 6809778.591 4790929.815 6684769.627 0 5513802.345 6241220.127 5961464.657 6045747.201 6962402.239 0 5525293.09 4484799.786 5612842.41 6017931.836 6592886.977 6050211.538 2711855.155 7562396.532 4726242.129 5334145.882 6088717.196 5122811.836 6589015.817 5856539.944 6379061.806 5875948.497 6274438.439 0 5672506.348 6310817.048 5853018.592 7177286.254 3515465.804 0 0 6071806.054 5980832.375 0 4861560.724 6940232.316 6544372.955 0 4076838.218 6280027.005 5877462.162 7965048.212 6301353.032 0 11137041.28 6365069.066 0 5424497.28 6212771.822 6379839.044 6441515.48 4709573.394 5813615.413 4263912.801 4414024.081 5713911.997 4955728.045 C20460 Cyanidin 3-O-6-O-(6-O-4-hydroxycinnamoyl-beta-D-glucosyl)-2-O-beta-D-xylosyl-beta-D-galactoside M+2ACN+H Unique NA 972.2911 56.1 4 972.3359_55.9 4036519.038 11134762.09 0 0 0 0 0 0 5991229.716 0 0 0 0 5895126.414 0 0 0 3951698.218 0 5767361.337 0 0 0 0 0 4434652.231 5303345.102 0 0 0 0 0 0 0 0 4834737.322 5152774.009 0 0 6185020.369 0 0 0 0 0 8143854.475 968986.3018 0 0 0 0 0 4073000.56 4489803.142 0 0 0 0 0 5525682.522 0 0 0 9350985.369 0 5875000.076 0 0 0 0 5390663.625 5629915.526 0 0 0 7489721.018 0 0 0 0 0 0 5740593.617 0 0 9390395.724 7258508.068 0 0 0 0 0 6529094.31 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5154032.007 6019922.338 3673374.495 0 0 0 0 0 0 0 6894876.434 0 8976510.244 5993675.798 0 5522818.121 0 0 0 5352925.056 0 0 0 0 0 0 6013258.378 6776472.029 0 0 6722442.907 0 5871612.356 0 4061212.566 0 0 0 0 0 0 0 0 6760636.769 0 0 6098415.872 0 0 0 0 0 0 5902445.059 0 1512504.544 4956072.021 0 6906940.231 7871652.087 0 0 0 7904934.015 4279317.194 5025908.258 0 5808723.886 10400652.7 0 6208971.885 0 0 5290103.679 5157868.531 6528624.818 0 0 4206208.053 0 0 0 0 5188336.378 C11543 Cobalt-dihydro-precorrin 6;Cobalt-precorrin 6B M+NH4 Unique NA 972.3359 55.9 4 972.715_60.8 0 0 0 0 269040.8714 1655151.002 699098.1779 0 0 0 0 0 0 0 0 0 0 0 0 0 1927728.006 0 688523.7121 0 2711409.907 2209852.594 0 0 1728156.962 0 0 0 814508.4953 1732866.151 1869826.857 183627.0384 0 1576561.19 0 1069756.354 0 0 0 2137803.573 2274003.18 2289083.022 0 0 0 0 0 0 0 0 1186662.52 884454.8466 1194062.428 0 0 0 0 1945816.596 0 0 1478459.713 0 1060363.825 1378131.812 1224903.042 1473319.228 2196568.837 1271762.537 1233280.93 0 1265804.233 927795.6993 2007628.406 1570696.944 1223790.803 1313117.238 1590788.671 2267463.857 1478598.264 2073519.805 1584057.455 2307014.023 934674.8154 1921697.082 888057.3246 1720459.795 677519.4978 935598.0797 2235877.611 3002220.091 0 0 0 0 0 0 0 0 1073875.382 490465.9006 1671656.606 984743.4891 1620699.425 1483295.338 2256231.531 0 0 2041336.545 1928041.044 1447147.349 891399.4393 1424706.483 1533928.018 2065652.688 1335307.653 1873215.456 0 2803952.627 1545106.685 698066.2431 1703034.776 1589010.01 732480.7759 1625887.264 2581930.606 1638918.147 2190782.214 1655628.039 1697304.347 924149.5202 2101132.79 2022680.919 669900.5779 1788291.725 1965988.951 1435786.003 249963.8499 136666.5329 0 0 0 0 0 0 367225.3358 0 1696478.597 2111017.565 1071304.807 753516.9114 1121498.347 1767480.466 0 0 685202.9882 1040277.204 1595068.312 2171366.946 0 0 1050036.954 0 1641929.311 1134904.555 429151.875 1759085.232 1702770.292 0 0 2391156.387 1462215.41 2394791.132 2276067.604 0 1330445.904 847645.4528 1893537.638 1331005.262 2157385.162 543968.5486 2272876.344 1429060.842 468056.2604 0 0 0 0 - - - - - 972.715 60.8 4 972.9801_24.8 0 0 0 0 0 0 0 1441734.77 0 1406507.095 1831578.795 1632811.081 0 1381299.832 0 0 1376971.101 1477343.915 0 1658923.966 2471187.934 0 1986580.688 0 0 0 1094278.972 0 1709579.929 0 0 1292880.639 1565648.62 2192979.678 1236974.124 0 0 2547708.18 2167016.017 1312019.268 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 434429.5057 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2818895.149 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4344793.311 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 524726.1289 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1365147.593 0 0 0 0 0 900445.1955 - - - - - 972.9801 24.8 4 973.8513_65.3 0 0 3697707.625 539057.9685 1745319.909 1512303.774 707882.5631 1219170.517 1912963.32 1950002.372 2431311.539 2566605.576 1597384.562 0 0 2523807.321 0 0 10457468.64 1843202.853 3163242.061 3946930.832 1237040.595 905959.4623 817406.5339 1083135.14 1846516.599 2954506.242 2555651.65 0 0 1942416.72 4531006.936 2893085.462 2072109.228 2595344.179 1158902.068 4379022.706 1257418.449 3281735.692 0 0 2002429.689 2708826.583 798850.6553 1007066.136 850276.6795 965095.6322 0 3847101.379 1421274.298 0 818634.8673 2292373.893 0 941422.3246 1904927.674 13376205.75 2004801.364 2272541.71 2688696.65 6756514.065 0 2248635.192 1787703.676 0 1548785.453 2197139.69 2189623.107 731379.7362 1338988.452 946215.3035 1063129.969 2319838.407 1818561.791 3541653.817 0 1672799.002 1563634.763 4551149.923 1224122.528 0 2547059.359 2359157.206 1114697.772 0 5653673.469 0 1981363.375 0 0 0 1109227.08 1158354.275 0 921177.9774 0 0 2459767.864 1891705.071 445157.611 198082.6205 0 1866604.098 0 293897.0308 6111772.789 0 2609950.352 0 0 2204079.656 0 1006053.833 2959717.344 0 10159676.67 1985338.343 0 1158850.057 648021.4122 2061003.709 1199015.348 0 0 0 1135119.123 0 1050872.474 2715014.574 0 7635301.033 1496383.201 4712829.943 7495850.777 0 0 0 1784738.919 0 2544468.749 1099680.125 1933085.615 282904.7867 0 1269301.596 259692.7291 6601256.781 0 2146242.19 2940629.921 362191.1218 364794.6761 0 1424117.942 4173132.299 1979442.709 0 0 0 3449680.183 1843314.27 0 323211.8676 0 0 0 367734.011 6538510.159 0 5084715.299 503017.2779 1969299.445 1790708.504 1206495.364 6111149.725 0 1105583.951 1723196.125 2317886.103 2292417.755 0 7916484.628 752958.4914 1453778.23 2784904.177 423101.2868 1052132.411 1158027.146 5844641.26 318360.8108 - - - - - 973.8513 65.3 4 974.2879_56.5 1551885.529 6568554.194 6234658.577 3639679.845 2704731.784 2519694.601 2034904.03 3093792.568 1888476.213 2598077.951 2638367.793 3448505.105 2197271.502 3241369.513 2731993.384 3320940.856 2976429.403 2874183.999 2809552.396 2178508.496 2738270.912 2911751.051 1585025.261 3071093.503 2964486.146 2552646.663 2348668.452 2396379.241 2965187.091 2454211.48 2299565.284 2036379.577 2230330.105 2434935.607 2407713.689 2426738.7 0 2388447.057 2068250.731 2504383.054 2278031.925 2300867.428 3457226.295 2311714.014 1721304.857 2245258.157 5619270.583 2279118.269 6720629.259 3490810.433 3802219.921 4594442.342 1513806.623 2248492.319 2667029.075 3603754.885 2130272.75 2123875.086 3151210.93 1258615.401 2374699.899 3938130.063 3562241.132 2248088.971 3141347.028 1842802.112 2679047.584 2990451.95 2766980.578 1407747.696 2234174.509 4504298.4 663322.3031 2681699.868 2643150.408 3257196.87 4103240.94 2272230.561 3194736.304 1951550.03 1914582.379 2744743.902 1620993.219 3036659.913 2986702.728 2743923.12 3913301.286 881339.2917 3125163.997 2984522.511 3548365.084 2889187.963 3072750.867 3055919.064 5240910.78 3922460.928 3722816.15 2839843.915 1449408.131 4598220.304 1686592.102 1318849.382 2633369.63 2286066.7 2425306.962 2994925.96 2561424.169 4184780.908 3369145.538 0 4346061.358 2272779.051 3732357.391 2841154.198 2429013.072 3719424.17 2850899.699 3156129.022 3158352.759 2910234.562 2499413.613 1240476.888 1932410.236 3005428.725 2898390.77 3424235.054 2242306.474 3477553.496 2953463.677 3642117.783 3020313.944 1377110.364 3360942.837 2510828.418 2354934.69 2342056.24 3038871.703 2220826.372 1967344.422 3202127.826 1943080.85 2030735.228 2799777.784 4574296.672 7035631.804 4030862.652 5223877.445 3362656.091 2280201.894 2030950.147 1649467.012 2164954.093 3138431.513 2701723.171 2244348.317 2597337.73 2043074.101 3399123.822 2965777.179 2617131.112 2485284.859 3505218.24 2863318.083 2365614.821 2355651.555 3003337.736 3130440.528 1774739.66 2392784.368 3138212.814 2936805.449 2586303.107 2090996.042 2365487.663 2110036.462 2113502.018 2711691.097 2382300.819 2593753.338 2707125.058 2912512.27 1997380.422 2819650.278 3457599.215 2432763.924 2495810.682 2032186.11 5317772.347 3536287.412 6041490.72 2764700.025 - - - - - 974.2879 56.5 4 974.3769_55.7 1979861.002 1748795.593 1449005.815 1590284.918 2502293.605 2240351.736 3452376.447 2744882.544 2672597.845 2884575.495 3180770.48 3704833.633 3398217.761 3338560.048 3892917.422 2862665.745 2644109.94 4020886.952 3767907.738 3494549.786 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7648677.252 4749306.86 9496479.463 4767410.891 5022809.707 6123335.882 5107047.096 4879211.243 4874058.791 8079038.98 4760663.301 4982213.449 5207775.937 4984674.547 4901428.535 4411359.072 4891230.626 4776790.655 4593799.731 3791642.722 3890926.924 3624344.114 2723844.561 2783833.758 3013999.631 6233013.324 6096976.61 7044832.541 6234960.545 5115248.933 6430397.874 5824691.376 5429440.66 7702590.345 6107413.586 7171445.537 6179446.922 6556459.539 6367905.867 4644461.586 6444735.146 4626848.79 5123006.951 6297053.423 4855628.352 4458637.43 4636192.683 4859897.443 4461674.009 5435705.932 4432145.327 4739238.931 5564185.791 7887923.838 5418555.062 5475453.931 4235202.481 4906677.576 3068528.201 5041023.045 4382703.798 5280548.243 4827703.107 5221291.315 4501485.868 4430393.414 3730697.187 1464989.408 1775953.506 2066365.083 2867308.153 2714742.939 2640888.019 5488540.936 5483359.726 5878310.479 6115910.842 4787990.599 6454981.504 6003143.901 5632246.555 5277601.257 3676820.105 4383715.188 6155894.555 5304735.193 5341269.251 5016386.811 5287616.197 5519845.23 5712983.236 4569176.438 8840250.712 5004573.042 5561114.154 5754541.143 5994422.362 5039843.532 4720053.971 6630231.844 5121770.073 4025748.053 4230828.233 4687972.818 5211923.84 3947554.009 4838643.85 4313512.328 8385991.272 4463879.169 4702278.037 4975402.774 5000115.458 5023852.972 4409347.468 2372475.335 2005211.329 2283511.427 2565948.429 3454461.533 3035008.641 4246649.739 4434854.028 5129466.063 5685441.389 4879296.929 4624458.883 4769568.913 5307929.221 5951436.705 6135606.848 5664310.455 4437936.562 4689510.022 4583197.497 4377623.075 5016174.337 7583720.746 5000588.475 5002414.635 5120500.399 4279133.421 7183329.086 5325966.88 6240973.131 6217495.39 5277592.036 7713050.242 4877090.822 6403701.939 6296673.558 5165431.826 5271705.148 6026086.662 4544117.515 6390024.401 5153444.312 4018707.61 4846529.16 5152660.253 3289795.669 2888998.554 2952925.695 3680251.796 - - - - - 975.8119 65.6 4 976.2841_56.5 3483381.955 4979107.653 4031277.277 3218324.339 2291223.719 2317641.776 1356362.834 1868729.571 1769159.256 2446330.347 2509800.186 2153382.607 1509377.955 2320074.919 2256509.656 2963535.688 2445806.656 1402885.02 2552564.368 1615972.34 1893591.536 3130100.334 1618379.266 1827420.52 2706646.412 2709523.455 1338259.836 2099356.628 2459881.5 4117272.99 2127370.997 1856923.728 1612383.852 2521738.254 2073073.24 3427275.543 0 2057948.082 1958923.442 2014316.293 2245618.97 2704389.135 2634071.581 2714751.571 1923723.955 2905231.434 5434180.717 4923790.196 5920341.088 2930376.699 3378057.305 4031533.559 1518152.63 4442167.7 2360336.396 2160617.557 1958112.276 2236462.701 2311828.393 0 2168497.752 2954445.88 4719825.567 2239807.099 7448154.623 2228537.374 2096191.997 2105585.236 2042578.324 1880940.021 2363168.288 2249220.362 3637553.394 2122717.393 3260185.729 2004380.827 2817778.927 1931007.789 2204050.878 2606512.736 2246536.261 2555444.906 0 2387060.119 2447606.049 2380977.111 2249624.963 2492203.116 2215418.019 2152953.807 2287243.369 2254943.582 1850690.258 2028385.17 3373405.5 2872580.342 4241157.188 3219315.328 3896280.368 3790734.737 4328360.333 1278920.878 1679663.134 2015141.456 1748070.318 2034075.094 2061594.208 3135088.988 2650059.901 0 2737626.084 2163487.222 2341674.315 2252746.377 2418687.999 2447101.18 2054037.055 2161907.114 2379825.596 2042160.793 3319538.975 4129253.403 0 1899464.726 2819531.317 2502320.877 2575615 2604252.619 3360462.454 2161168.328 2279493.879 1629833.657 2126955.515 2096354.747 2356114.381 2204497.747 2515193.375 1844790.358 2639824.975 4701611.139 1411316.18 1265396.272 3891052.068 3862145.749 4701168.531 3846304.291 2368907.797 3015080.071 3493369.862 1517170.857 2048808.323 5219377.477 2439099.125 2145828.863 2397758.025 2262340.972 0 1689837.862 4230298.575 1696883.092 2127158.699 3095607.001 1550350.289 1974569.726 2482062.571 2206669.227 2368795.155 4242918.789 1700634.676 2304937.675 2847031.899 0 1468217.549 2029810.383 2425032.568 4450819.804 0 0 3595081.109 2069159.447 0 2266424.589 2041310.067 2396706.913 2440550.052 1797267.352 1923385.016 3779157.913 4089887.104 4152897.474 1703727.105 C01944 Octanoyl-CoA M+2ACN+H Unique InChIKey=KQMZYOXOBSXMII-UHFFFAOYSA-N 976.2841 56.5 4 976.3735_55.7 2583925.366 2284959.707 1987000.297 2753425.425 3231056.403 2740461.204 5133411.854 4509410.006 3991166.766 3993302.455 3535206.66 4404361.113 3822813.59 4014032.49 4397336.267 3691962.354 3817009.762 3830084.819 5091867.84 5203235.496 3586512.997 4784749.348 3491141.391 4352662.306 3141067.447 3480906.288 4379791.779 3970616.976 4669819.666 3562752.587 4716538.83 3220409.207 4158936.687 4718788.99 4494458.725 3819144.725 4263636.718 3236212.293 5036326.1 4128164.878 4736688.155 3839264.614 4389522.848 4716453.795 3778845.711 5277812.746 2048393.106 2692054.056 2095746.764 2733237.2 2497644.289 2566960.587 4313424.062 4010792.755 5194723.479 5027965.471 4517847.273 4044457.241 4764102.714 3923942.677 6062589.123 4546710.215 3692501.745 4231584.344 4642522.347 2983969.79 3921016.761 2952679.858 3994518.081 3833794.349 4781369.966 3836447.842 2858350.231 3852974.462 4158156.249 4081693.951 4720651.767 4755867.329 3948454.598 3777461.302 4872811.22 4196795.413 4715111.763 3765695.27 3843045.583 4095013.542 4275721.005 3702263.074 4158365.066 4061048.088 3312663.163 3956507.229 3861620.189 3849867.964 2264117.361 1976785.527 1143546.849 1523720.163 2214815.535 2510370.258 3040667.465 2993231.36 3425171.427 4711899.72 4673166.31 3395368.072 4448059.411 4681317.298 4391302.112 4117529.813 3352976.319 4522050.614 4045953.207 4558462.235 4294120.96 4147094.245 4248448.195 4727468.229 3722500.73 5102256.003 3022300.927 3144774.484 5148882.211 4389495.741 3533192.089 3779094.573 4857907.16 4278552.772 3984080.586 3937890.155 4506504.905 3721408.236 5396206.348 6126394.478 3420120.653 4156223.403 3122947.742 4297569.603 3929340.641 4351579.292 3386883.428 3812322.164 2295302.287 2438369.436 1664815.879 1771558.224 2549148.477 2521664.414 3643806.052 2928392.872 4078934.789 5133618.085 3687031.43 4831436.254 3864971.615 4847827.375 5428824.942 4493730.779 3642882.934 4848618.668 4366583.469 4380418.502 3475388.301 4697038.241 3871702.611 3423472.157 4061377.607 3870640.076 3048082.771 3524717.991 4801348.135 4713275.797 4123594.365 3377219.297 4399488.563 3613687.565 4251402.525 3838001.392 5041192.254 3203361.881 4244488.286 4746540.13 4734624.837 4412964.702 3115846.864 3959667.281 3753836.171 2299562.274 2498878.761 2111998.543 3516371.28 - - - - - 976.3735 55.7 4 976.6794_39 5049395.639 2621852.041 2080973.127 3294264 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2297578.37 4129983.698 2794585.042 1908734.681 3413136.783 4536938.123 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2210958.921 4652321.703 3848721.661 1296546.447 2927203.511 4605171.061 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1096645.735 3189970.815 1253629.664 1387539.837 2328578.748 4815891.283 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2301155.412 2929268.781 3121647.922 2179894.543 - - - - - 976.6794 39 4 976.8153_65.5 6329434.989 6279034.157 6360317.371 6207824.414 10839320.34 10871767.43 0 0 9059598.654 0 6557389.644 0 0 0 5418903.381 0 8691610.932 9130590.381 0 0 0 0 10587873.61 9242689.78 11715900.6 8131364.16 9498826.279 0 0 7491473.513 0 0 8346940.457 8046720.738 0 0 0 0 6915373.8 8917637.946 0 8468356.148 0 4088093.532 8398000.961 10373856.66 5964588.438 6552867.79 4998551.276 5959435.87 8421611.02 9564149.376 10284834.16 10616476.36 9711002.226 3354464.797 0 9241186.499 0 7426494.146 9035367.418 9448599.546 11689862.67 5375903.273 0 9865822.574 0 9145900.848 8150514.211 0 9305125.722 8162962.24 9230289.526 9911815.386 6728750.057 0 8109718.084 0 0 5222497.935 6692243.2 8771392.726 0 4826355.528 6572611.495 5013341.406 0 5773716.649 8355836.675 0 8750777.787 8267339.014 10388058.36 8492758.677 7230382.884 7480675.654 5349758.852 5265861.243 6794204.487 6287678.614 9675564.019 10761025.61 4539309.153 8374708.8 7883139.071 8487814.638 0 9417931.826 0 7613639.667 7641177.826 8690313.04 9799519.351 0 7050736.911 8680518.494 7295214.342 0 7855465.903 7286140.203 8314848.077 11274886.05 0 9213860.672 7797490.242 0 0 9078459.422 0 0 5773919.203 8335429.041 0 9431787.296 0 4850682.036 0 9134470.86 0 10211822.17 11381464.12 10314528.54 6202052.015 5315350.696 5568283.611 3608693.663 5310723.485 5712638.311 9237388.187 7622851.139 7914741.436 8063188.578 8701749.744 8924407.458 8570754.654 9463632.908 8854400.777 9355842.367 8580540.421 7020011.292 7461857.518 0 8224107.099 8495668.271 7255666.698 9312320.865 7925461.195 10019956.99 8974688.28 8741995.364 8452298.616 10244371.48 9529906.097 0 8131782.82 0 10468590.39 9035333.173 9510306.504 7308857.812 10301959.81 8267259.709 8446807.933 0 0 9812228.291 10558147.56 4417841.312 4206444.317 4066522.147 5617112.422 - - - - - 976.8153 65.5 4 976.8623_65.6 4456224.782 0 0 0 0 0 0 9280679.977 0 0 0 0 0 0 8581376.684 0 0 0 0 0 9622529.606 0 0 0 0 2769685.409 0 0 0 0 0 0 0 0 0 0 0 8391594.677 0 10459084.68 11136604.19 9806943.451 0 0 2706522.565 0 0 0 0 0 8697066.946 0 0 0 0 0 0 0 9993678.028 0 0 0 0 0 0 0 0 9321141.492 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6367662.988 8066752.797 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9256593.47 0 0 0 9244354.181 0 0 0 0 0 0 0 0 9336680.214 0 0 0 0 0 0 0 0 8821366.25 0 0 7051792.906 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1597212.743 0 0 0 0 0 0 0 10209974.7 0 0 0 0 0 0 0 0 8512641.621 0 0 0 0 0 0 0 0 0 0 0 6928660.407 6673163.684 0 8834727.778 0 0 0 0 11971341.58 0 0 0 0 - - - - - 976.8623 65.6 4 976.9052_65.3 0 0 0 0 12543027.21 0 0 0 0 0 0 0 8480724.012 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11082180.45 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8992329.279 11881772.16 8684815.009 0 8781861.308 9693649.151 0 0 0 0 0 7023473.702 0 0 0 6897835.295 5494918.755 0 10030184.7 7175277.309 0 3590621.401 0 0 0 10069977.36 0 0 0 0 0 0 0 0 0 0 0 0 4489899.315 0 0 0 9263067.384 0 0 0 0 0 0 6686159.087 0 0 0 0 4920430.386 7047353.352 0 0 0 0 0 9700064.61 0 0 9657959.868 9247238.017 7970533.359 0 6894800.72 0 9737001.69 8136848.882 9461104.242 0 9906849.795 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9501225.477 0 0 0 0 7377391.623 0 8094485.098 0 0 0 0 0 0 0 0 0 0 0 6172434.452 9663024.805 9512965.256 0 0 0 0 0 0 0 9463359.796 6834557.907 0 0 0 0 0 0 C20349 Quinoline yellow WS;CI Acid yellow 3 2M+Na Unique NA 976.9052 65.3 4 977.6009_25.5 0 0 0 0 1731419.211 243936.8114 0 1725897.105 0 1923106.629 2033552.66 0 0 1900541.899 0 0 1572666.101 1598757.111 0 1883678.501 2983634.283 7935044.103 1810614.661 5703051.441 0 0 1399334.337 0 1150490.106 0 0 2023134.276 1495160.581 2473604.901 0 2019782.327 1944558.124 10126554.17 2522182.454 1888776.206 0 0 5625130.988 0 3655243.12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10166003.12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10048301.36 0 0 0 0 0 0 0 0 0 0 0 0 701713.3711 0 0 849285.2222 0 0 0 0 0 0 0 0 0 1645140.51 0 0 0 0 0 0 0 0 0 3022226.075 0 0 0 0 0 0 1124685.595 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2959510.688 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4178055.067 620653.9688 0 0 0 0 0 0 - - - - - 977.6009 25.5 4 977.6904_40.3 0 25594261.6 15409097.66 11916115.61 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2740611.967 20801572.11 20257678.18 24478489.92 25818180.26 20552512.04 25776242 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10719277.59 24532386.87 25424291.91 24416309.36 23833906.73 12874397.26 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21684337.77 16119353.61 23050517.84 24999330.11 12413880.09 24107315.08 0 0 0 0 0 2817110.068 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2335752.812 0 0 0 0 7108530.646 0 0 0 0 0 0 0 0 0 0 24285632.03 25005772.27 26488019.08 0 C15957 Thermozeaxanthin-15 M+Na Unique NA 977.6904 40.3 4 977.8315_31.4 1332996.042 0 0 0 849873.8816 0 678914.65 5458897.818 0 3768080.871 3266311.121 1658757.351 1526201.995 2765229.22 4715168.391 3023463.025 2943112.084 3704437.619 3991238.796 1345898.626 0 0 1874936.336 0 197074.4198 0 2890400.364 615371.2062 1872938.266 0 1326662.359 1395073.197 0 0 0 0 0 0 2254219.272 0 1269984.061 0 437392.0308 2416686.231 846537.3025 2234874.615 0 0 0 0 0 0 1996675.641 2087302.494 0 2286326.893 1311857.09 2925894.263 0 2255676.281 3135377.375 2767008.249 1426335.399 1160333.407 747794.2559 2055356.239 1541884.16 782679.893 644007.5826 1233515.062 1224652.71 1468909.855 859269.5505 1379516.005 1282182.175 440638.1392 1693390.398 1327215.104 1313796.392 0 1621301.595 0 1005395.577 0 835059.2942 0 1286742.301 1706646.361 1794081.482 0 1683446.295 14303647.44 0 1346031.867 0 0 0 0 0 0 1167959.716 916546.0008 1389618.029 0 0 1149110.219 4438572.778 0 0 0 0 0 659569.5339 0 0 0 1582796.177 0 0 0 940828.466 892890.0916 0 0 1354874.446 0 4958315.437 0 0 0 1683347.293 0 0 0 0 1154159.187 0 1029880.905 0 0 832367.6604 0 0 0 0 0 0 0 891029.1558 856178.7817 790877.1931 968826.7226 0 1082195.781 1120026.358 898426.1733 0 0 0 1365319.467 914464.3134 0 1219105.537 0 0 1504652.566 1993602.34 0 0 918896.0372 1367830.825 0 1674544.642 6345845.994 0 2226951.098 1654815.774 0 0 1055001.76 0 1813580.74 1686313.878 0 0 1433972.018 967058.8457 0 6859783.016 0 0 - - - - - 977.8315 31.4 4 978.2815_56 0 4370180.446 3013486.716 3324446.312 0 1328053.296 0 1039808.975 0 1399596.01 0 0 1534465.807 0 0 0 4602569.276 0 0 0 0 0 796797.7425 0 1240973.005 0 1434909.521 0 0 0 3272084.141 0 0 3009450.223 0 0 0 0 1105506.017 0 0 1816310.678 2168608.514 0 7851895.189 1167183.772 3431869.918 3061991.852 4160761.372 2731263.807 2089496.25 2107864.084 0 1322644.483 0 4292443.93 1659452.844 2446796.233 3568801.773 0 3585160.244 1804740.463 0 1436292.39 0 5136888.683 0 0 1245377.582 0 0 1790772.503 1569234.804 1059774.338 1366192.259 0 0 0 0 3267919.736 0 0 0 1241251.633 0 0 0 1431979.293 0 0 2394883.875 0 1943466.664 1380682.163 2131782.671 2502125.797 2635498.615 1251111.924 2369110.129 2450636.845 343510.972 0 1612001.305 1831844.21 65118.91054 0 0 0 13062258.7 0 1558820.473 0 1410779.403 0 3892791.532 1304257.047 3874183.175 1437363.372 6917343.174 3280521.331 1362843.401 0 0 4384474.057 2550686.611 0 0 1098762.407 2074801.313 3406722.337 4376168.381 0 1338358.852 0 5000204.109 0 2813306.74 0 0 0 1183346.747 0 2566679.249 2919423.397 3568459.974 2768152.302 1775462.853 2954458.026 520016.9086 962576.0929 0 0 711758.3097 0 0 0 5696027.37 8656802.935 0 0 1924836.447 1584451.577 0 0 0 703884.7374 1043214.682 1928486.533 0 5115958.003 5108099.743 0 0 2273362.404 5329804.926 1074050.183 0 1506683.77 3363230.943 0 5117468.153 0 3505214.653 0 854043.0409 1793672.752 0 2647944.45 2608311.596 1802026.229 975133.4203 C20749 4-Trimethylammoniobutanoyl-CoA;gamma-Butyrobetainyl-CoA M+2ACN+H Unique NA 978.2815 56 4 978.3707_55.7 2466896.562 1707669.413 2075524.371 2284127.393 2779503.339 2257470.078 3532681.986 4154547.402 3093808.297 3241002.683 3070540.599 4188115.797 2555706.057 3615157.363 3107594.715 3049444.183 2931289.151 3855716.251 3778018.439 4299778.899 3803530.932 3824522.475 3809819.526 4332894.761 3194466.949 3628956.932 3699525.49 3069653.067 4251614.112 2992402.393 3197889.274 3401696.859 3526173.869 3581604.48 3598917.42 2652027.874 3902190.951 3815045.241 3230219.104 3293567.361 3296665.967 3940018.622 3009311.695 3520433.575 3032266.127 3304295.975 2086825.564 1786956.487 1646566.961 2315298.999 1941998.766 2101551.289 3414347.124 2241758.411 3920293.172 3230467.77 3192613.438 3629455.551 4295211.191 3059182.935 3448929.425 4357176.956 3976331.961 4897225.485 2945328.858 2963999.569 3118190.727 2841709.11 3845211.705 3032021.304 3744659.62 3251232.716 2366538.665 2599622.891 2541354.745 3588501.995 4301461.724 3011261.873 3926724.174 3401175.35 3790628.003 3977955.874 3042669.271 3769675.542 3740234.917 3714882.876 3619208.966 3726224.53 3721625.792 4071447.307 3729646.085 2925419.99 3123697.937 2261702.515 1894122.745 1927896.766 1755203.11 1827338.084 1832347.276 1878744.07 2863072.252 2718720.298 4128812.966 3981400.034 3762936.732 3650357.291 4209692.389 3964039.947 4332996.162 2474505.086 3661098.866 3204965.314 3894684.764 3241772.709 3624829.904 3526029.438 4432067.957 3448838.813 3327574.754 3568092.369 2810319.478 2157235.687 3005476.696 4132401.468 2241127.524 3879411.899 3514737.815 3293169.898 3923362.515 3046819.252 3633721.098 3877925.048 3349129.344 3773799.719 3306274.599 3666490.945 3436941.189 3786786.528 3254121.14 3224409.103 2683033.055 3525856.646 1807654.638 1439922.743 1687377.003 1844142.281 2227435.723 1371370.128 2866355.646 2774204.78 2921952.731 3921353.892 3676614.5 3831638.938 3307835.574 3694556.598 2429822.74 3602868.604 3422143.825 3459452.002 3437361.575 3791390.086 3910865.12 3569091.365 3677248.03 3518351.681 3887590.732 2184714.218 2690069.005 3136834.524 3942860.579 3174970.582 2521286.166 3596642.506 3453508.159 3039215.048 3913614.877 3270697.711 3703509.105 3491053.609 3673110.689 4030766.97 3852633.995 3804251.245 3526518.543 3072835.021 4164165.226 2053611.433 2166484.715 1556609.962 2880856.427 C05787;C12480 Bilirubin beta-diglucuronide;Bilirubin-bisglucuronoside;Coumermycin D M+ACN+H;M+2ACN+H Multiple InChIKey=SCJLWMXOOYZBTH-SDXZDYKGSA-N;NA 978.3707 55.7 4;4 978.6935_40.1 0 12292292.1 6727664.378 11430745.41 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2780679.365 0 0 0 10362325.51 8211544.31 12610437.24 12050269.03 10409284.7 11782882.59 0 0 0 0 0 0 0 0 0 4568983.397 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3217252.151 0 0 12182973.82 8595537.527 11729665.55 12078720.04 8234544.763 9770602.764 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4130493.699 0 0 0 0 0 0 0 0 0 0 0 0 5009366.495 6295988.431 11162166.61 12975670.21 12029195.34 13423618.57 0 0 0 0 0 0 0 0 0 3981381.046 0 0 0 0 0 0 0 0 0 0 3390947.853 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3860376.291 0 6744027.723 7143410.026 4669201.558 0 - - - - - 978.6935 40.1 4 978.7351_60.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1333479.778 0 0 0 0 1871674.638 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1798696.162 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1654670.087 0 0 0 0 0 0 0 0 0 0 4985730.116 0 0 0 0 2040226.303 0 0 0 0 0 720014.5579 0 0 0 0 0 0 0 0 0 0 728160.8628 0 0 0 1361406.387 0 2921572.751 0 0 0 4713917.807 0 0 0 0 0 0 0 3366511.525 1762874.331 0 764995.4268 0 2054111.085 2775456.278 0 0 0 0 0 0 0 0 0 7284838.977 2460575.533 0 864658.029 0 0 0 0 0 0 0 0 1497706.091 4335707.758 0 0 0 1777730.842 0 0 0 0 1278681.481 0 0 0 0 0 0 0 0 2024500.581 0 0 0 0 0 2332014.299 0 0 2779088.832 0 0 0 0 0 1886669.42 1384983.606 1304794.338 0 0 0 0 C16157 Undecaprenyl phosphate alpha-L-Ara4N;4-Amino-4-deoxy-alpha-L-arabinopyranosyl ditransoctacis-undecaprenyl phosphate M+H Unique NA 978.7351 60.6 3 978.8374_31.1 0 0 0 0 742311.5456 0 1192344.997 0 0 1873058.503 1319784.495 0 0 1572708.316 2270733.02 1324037.002 2313889.271 1936048.553 0 0 0 0 1278669.338 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 482815.7237 0 0 0 0 0 0 0 0 0 0 0 1039608.728 595725.3471 0 1674515.221 0 0 0 0 1457677.235 860992.7317 0 0 0 421288.5361 0 0 755518.0135 0 0 0 598101.6811 539412.4016 0 0 4648112.219 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340873.038 0 0 0 0 0 0 0 1025597.901 1009985.34 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1368939.45 923759.456 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 998468.5444 1153087.115 0 0 0 0 0 0 1413890.661 1689540.856 0 0 0 0 0 1781911.864 0 0 0 0 0 0 0 0 0 0 0 889595.3346 1144921.036 0 1822809.825 0 1828338.189 0 0 0 0 0 0 1308361.749 0 0 2741619.15 0 0 630134.0985 435220.6883 0 0 0 0 - - - - - 978.8374 31.1 4 978.9036_60.8 3089689.976 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1496698.465 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1465711.146 0 0 0 0 0 3129657.692 0 0 0 0 0 0 0 0 0 0 0 1443530.84 0 0 0 0 2295033.873 1351582.305 1058880.349 0 796534.4755 1336900.133 1416977.184 0 0 944304.0663 0 0 2027404.512 1759773.146 0 1527427.301 1317206.083 1097584.528 1430083.71 1405226.233 1619628.812 1215261.745 940905.8117 1663140.011 1191823.765 1030241.91 961943.5248 1021297.992 0 1053602.287 0 0 0 0 6053484.31 0 0 0 0 0 1519592.666 0 1080207.197 0 1378993.187 705029.2286 2544190.291 0 0 2911935.611 1297721.117 1719434.481 0 609216.2479 1770027.473 1854119.663 1952070.22 1668106.667 0 0 1239708.789 909700.8039 1216965.988 1610360.603 2220100.175 0 1880930.776 1747490.214 653197.4619 1103946.214 1318809.188 747631.0677 1851529.763 1300574.682 1215148.252 2511285.315 1998657.245 0 0 0 0 0 0 0 0 0 0 0 1502386.328 0 0 0 0 0 0 0 1198526.127 1257754.845 446471.0633 1660697.57 1689397.933 0 0 0 737987.4603 0 0 0 0 2672270.391 0 1644124.852 676230.6682 1565406.409 354236.5898 1896238.085 1947494.398 0 1168688.13 0 1222368.925 1056787.228 582145.2037 0 0 0 0 0 0 - - - - - 978.9036 60.8 4 980.3679_55.7 1506388.31 1341547.995 612687.0554 1454549.065 986768.2851 1860590.233 2137212.146 1873949.794 1522273.107 2095020.38 2060560.109 1768973.649 1840459.773 1487951.057 2186736.961 1709757.535 2653629.923 1989095.607 1677781.381 2349372.111 2299724.518 1878946.213 1373373.573 1870638.282 1527981.48 2057116.939 1121954.984 1769679.04 1098416.875 1628012.556 2195635.227 2083895.134 1135095.245 1038892.659 1234102.791 1789670.892 2317099.052 2771559.267 1334127.303 2000835.125 1678724.99 1945817.377 1891250.97 1706466.871 1657243.98 1561895.044 1378168.837 865374.343 0 3293305.483 2680966.061 1094548.7 817105.4241 1218527.964 1753683.045 2127526.273 2191784.949 1797710.604 1900639.271 2017639.106 1781527.656 1565502.292 2166258.168 2412318.923 1821536.228 1880673.453 1682243.018 1833934.538 1291809.756 1730188.455 1283570.746 1581694.378 1225335.538 1294763.124 1607229.119 1441219.703 2271891.707 1849346.055 2099559.035 1885001.66 1369445.4 1826658.859 1798237.959 1508135.791 2057996.4 1922942.374 2103681.193 1554276.31 1535470.143 1498214.785 1933417.855 1615929.454 1060242.878 1387310.049 791987.7931 517812.1173 0 0 738475.917 0 1099448.328 684762.1751 1915830.518 1423895.339 2040098.099 2035709.388 1226248.003 1976176.066 2087430.453 2009106.036 2240877.226 1912943.978 2209258.599 2271487.632 1786613.107 2152443.722 1345625.346 1914984.19 1567196.856 1470292.152 1104041.301 1067179.368 1202503.29 2333010.874 1000865.434 2063645.094 1811527.936 1664680.591 2424534.491 1402448.49 1353476.182 1454071.041 1364170.844 2409889.955 1498629.493 2040588.604 1834464.212 1593199.477 2218268.184 2098587.72 1836860.246 1663066.127 0 967142.5269 0 0 964648.7992 1242597.383 950046.1144 1700185.551 1467293.856 1662806.209 1584928.057 2097007.851 1349835.211 2002503.872 2584075.675 1911002.649 701163.9599 1199792.808 1710986.324 2092334.535 1030365.049 1697635.905 2310912.052 1620430.553 2150629.544 1084323.142 662989.0585 1906077.931 2048776.737 1862616.085 1719817.732 1913475.47 1361534.358 2172335.376 1672359.456 2150111.867 3036082.018 1328450.741 1987707.487 2275099.636 2173570.479 2154904.346 702416.5527 1620023.538 1214369.176 851635.4446 1015054.093 1922885.689 1596204.17 C05773;C11545 Cobyrinate;Cobyrinic acid;Cob(II)yrinate;Cob(II)yrinic acid;Cobalt-precorrin 8;Cobalt-precorrin-8 M+ACN+H;M+ACN+H Multiple NA;NA 980.3679 55.7 4;4 980.7074_26.1 0 0 0 0 0 0 1046686.65 2481623.779 3171976.3 2478975.823 3084408.885 3757887.344 5098011.809 3919115.109 3596994.692 3417789.482 3028179.244 4002855.376 4051681.72 2505458.875 2175699.162 2842639.296 0 3849240.119 0 0 2226026.283 6766335.607 2266146.247 0 4799223.951 3033033.698 0 2832092.605 3690111.7 0 2665259.663 0 1904909.196 3182952.263 2625499.859 2285904.265 1731690.217 2804034.843 0 0 0 0 0 0 0 0 0 0 5245235.431 2062448.885 0 1760590.449 3863128.599 2785113.22 3168186.637 3085968.271 2906234.494 0 1498897.162 3635871.04 3313680.9 3897228.817 3558669.886 1249266.519 6665968.584 3590914.356 0 0 1234613.036 3335321.753 4340602.013 2230957.506 3821666.601 3191456.703 4275143.438 1418968.448 7238979.241 4071686.813 3464069.097 0 3640349.661 2327590.236 3302988.042 1729737.217 2387068.258 3284010.679 0 0 0 0 0 0 0 0 0 0 1177237.453 4121343.504 1749535.982 1475604.769 4138106.58 7526001.085 7545252.379 4760222.993 0 1997504.702 2504325.765 2908050.659 5897150.359 3529586.359 2075013.524 3802261.877 3745755.089 3249235.181 0 0 2317947.176 2230385.248 2986691.59 2136131.08 2206578.484 3269218.159 4190109.861 3300787.654 2844167.696 2822652.184 6221590.764 6099264.718 2004364.063 2764030.745 2387893.918 1594273.448 3962316.695 4256094.836 0 0 0 0 0 0 0 0 0 0 2196417.312 1647789.277 1375396.515 1528073.5 3203857.713 1795504.226 0 0 3513529.017 2305482.141 2734759.406 2230454.267 0 2905870.821 6216254.546 3157384.217 4696327.049 0 0 4356317.269 2455837.453 7237958.465 2009883.559 2913257.025 3281533.569 5639692.93 3000897.89 7453287.295 4170076.06 3581392.56 2298443.314 4618700.797 2803794.02 2086800.714 890334.2613 0 0 0 0 0 0 - - - - - 980.7074 26.1 4 981.711_25.9 0 0 0 0 0 0 0 0 3231516.818 0 1304634.626 0 4758076.224 2104399.786 2869054.788 0 2459724.802 0 2909310.21 7073365.743 0 0 0 2309663.046 0 0 0 5806900.571 7337175.661 0 3620008.02 0 0 0 3105242.719 0 1012322.307 0 0 1268153.814 1319294.05 0 0 1839834.999 0 0 0 7960483.873 0 11564618.51 0 0 0 0 2341994.387 1167761.959 0 0 1921112.066 0 0 2141553.444 5057872.515 0 3863359.067 2096362.564 0 1916349.79 3639122.723 0 2994382.777 3883712.42 0 0 1369492.469 0 0 0 1304058.138 2264734.256 2592441.169 5102253.92 2411111.298 0 2297980.473 0 0 1772163.554 0 0 0 2679617.094 0 1197062.716 19781460.38 0 0 0 5403665.174 0 0 0 0 2458413.186 1867022.042 0 2404328.116 6658338.628 7468750.319 10781286.48 0 0 2027513.266 1752748.539 3235900.16 1303769.152 0 2873509.568 2264917.221 0 0 0 0 3800453.547 1853224.05 1597367.849 5164122.718 1814677.348 6898080.396 1380000.197 1802878.686 4968054.339 4280632.935 4365978.145 10881466 8296817.258 1928472.204 1350979.952 1890151.903 3521843.495 0 0 0 0 0 0 11830776.37 545335.7634 0 0 2378336.589 3289116.336 1281449.279 4025350.647 1266405.646 0 0 0 2206817.196 6720663.22 0 0 5997535.027 1815976.153 3446128.659 1216123.321 2913326.968 0 0 2068598.978 1881062.403 3947502.358 1460525.907 1158240.133 0 2848646.392 0 6193948.517 0 2682968.974 1479455.179 2818653.571 1627150.011 1332378.012 1422794.145 1095971.357 0 11140620.67 2198757.789 0 0 - - - - - 981.711 25.9 4 981.8195_65.5 2104048.094 0 0 0 5233076.834 0 2585274.568 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 910849.9028 1345786.412 0 5772020.203 828181 5739856.593 0 0 4942103.754 0 0 3907235.414 0 0 921086.9137 0 3360468.166 0 0 2100543.893 0 1130021.501 5652407.951 4316338.587 0 0 4314354.152 0 0 0 1490037.446 5730945.344 890082.9874 2333337.479 1657229.168 0 0 0 0 0 0 0 1862577.595 0 0 0 0 4859307.009 8476323.757 1878168.747 930108.0204 3395575.544 626789.6936 0 5557021.994 5828470.54 1894668.774 7546517.06 2313893.248 2069927.951 7151037.844 0 11717497.14 0 0 782502.3389 1123347.916 988477.1684 0 5758573.455 2593796.504 820285.3411 11426081.03 15186838.36 1862724.557 4530676.597 0 0 1200711.281 1367395.472 4774430.198 4112188.943 5702272.727 3641042.54 0 0 0 0 2815523.995 1602525.479 9639393.939 0 19096414.07 0 4582128.262 3383065.909 0 4022000.734 1572505.522 1712597.44 2071709.327 1745515.947 4718909.912 2893267.414 0 0 0 0 4661620.186 2141289.563 0 5285484.429 4036818.887 1477670.712 0 5296454.989 3301794.38 2987881.196 944610.5844 2470357.221 3545455.596 0 4371643.142 7488145.043 0 0 1930112.88 3559556.159 3335580.311 7595338.789 1877534.734 12350188.73 0 2137375.955 2591779.553 1016355.159 0 1777000.38 1687221.51 0 1340666.821 2540323.969 5740073.809 2624166.19 0 2516814.452 1059622.577 2407427.454 0 1085611.375 1990517.548 12182638.53 2319953.983 3602701.019 4499657.018 0 0 5208227.656 0 9198304.865 0 2992965.732 2672230.708 1264476.874 1459894.414 0 0 1388365.675 3309612.518 - - - - - 981.8195 65.5 4 982.3191_55.7 0 2190957.583 0 2408274.963 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2288225.179 2033113.307 3211158.133 2836726.547 2723084.82 1067559.184 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 865235.5781 1184685.137 1895737.266 2112969.594 1107465.148 1094717.239 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1592889.622 1573559.909 1959696.012 1925859.382 0 1993916.738 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1874617.965 1398338.912 1989280.505 0 C19724 Cobyrinate c-monamide;Cobyrinic acid c-monoamide M+2Na-H Unique NA 982.3191 55.7 4 982.3646_55.7 0 0 0 0 0 0 0 0 0 6539529.801 0 0 533579.3556 0 0 0 0 0 0 0 0 0 582322.1651 0 1829438.827 0 0 0 0 7809377.573 0 0 0 5412471.857 0 0 0 0 0 0 0 0 0 0 0 1878783.737 0 0 0 0 0 0 6466013.866 769992.391 0 1276113.571 1337729.672 0 1815989.368 0 0 0 0 3255337.439 0 0 0 0 0 0 0 0 993882.8931 1183428.582 2428333.583 0 0 0 0 0 0 7756558.597 0 5282091.968 0 0 6715378.58 0 0 1267718.966 2577710.422 0 1236061.225 1856508.881 0 0 0 0 0 0 1204327.281 1232335.389 0 0 0 0 0 4939773.766 8119166.418 0 3359052.287 0 0 4751916.754 5545229.599 0 1423661.387 0 1577349.718 0 2373275.918 2288285.223 0 0 0 6019869.197 3586895.201 3557148.814 0 0 0 1350112.604 7540159.142 0 0 0 0 5761239.155 1538493.771 2790838.074 0 1497239.118 0 0 0 0 0 0 3195505.302 1545274.848 3708279.679 0 1316894.298 1330311.745 0 0 0 0 0 0 0 0 1893615.893 2136496.619 0 0 0 3458884.138 2374046.054 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5741297.96 1143724.763 1357087.433 0 0 0 2082422.625 C08438 alpha-Amanitin M+ACN+Na Unique NA 982.3646 55.7 4 982.6869_26.6 0 0 0 0 0 0 0 0 899510.5778 0 0 0 4215360.032 2872756.021 1800732.262 0 3773901.496 0 2685682.227 2592095.102 0 0 0 2864453.393 0 0 0 3749985.976 0 8012285.182 4308319.508 873076.5404 0 1978654.905 4020892.507 5148692.644 3976794.87 0 1134727.34 1798180.094 1928000.842 0 2513175.518 0 0 0 0 0 0 0 0 0 0 0 1745514.248 1813286.253 0 0 0 0 0 0 2559508.087 0 0 2639855.698 0 0 1037954.178 1475346.682 3878507.437 5433973.02 0 0 0 3424389.416 3180063.299 0 1947757.021 2072480.416 2176475.167 0 3675684.153 5985404.116 2488285.104 2804040.82 0 0 3031373.73 0 0 3282854.587 0 0 0 0 0 0 0 0 0 0 1224122.392 3068091.03 0 1445823.292 2155612.881 4524447.287 4827422.673 2719856.316 4433071.039 0 2956430.225 2142776.272 3109902.423 2904424.459 2722685.373 2944060.667 0 0 0 0 6268489.699 0 2427427.521 4193498.551 3682342.154 1964774.666 2935323.736 1806942.651 1980209.734 1973142.48 3760138.634 3122862.515 4014295.517 3978267.052 1426642.228 1956785.018 3343499.974 2977107.186 0 0 0 0 0 0 0 0 0 0 600029.4207 819220.1807 0 0 1919342.449 0 3705105.534 4113483.098 4621850.15 2481436.809 2648967.339 822717.9485 0 0 4429800.935 3255894.017 2611054.29 0 0 2427951.325 0 6180223.4 1661812.657 4088248.242 0 3359799.815 2329205.473 3215907.895 1658260.944 1639571.459 3426990.936 4234174.378 989967.7976 2472617.259 0 0 0 0 0 0 0 C04150 beta-D-Mannosylphosphodecaprenol M+ACN+H Unique NA 982.6869 26.6 4 982.7985_65 1075533.664 5536820.958 2601719.108 1609664.508 6103931.318 0 0 0 0 0 0 13886663.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11849341.74 0 0 0 0 0 0 0 0 0 0 2730895.315 0 0 0 5845438.64 0 0 0 1044061.786 1114722.412 2833193.648 2091274.041 2134695.61 2724485.534 3818126.589 7450065.566 0 0 0 0 2691406.708 0 3630509.998 1427228.705 0 0 0 0 0 0 0 2803347.791 0 0 2893013.917 1989770.409 0 0 0 0 0 0 0 20608651.05 0 10820725.8 19063630.42 4153260.806 0 0 0 0 6666763.708 0 0 0 1310042.648 1309322.934 2128558.708 3522688.007 2694411.904 1820910.629 1121031.96 0 0 0 0 3310821.35 0 0 0 0 5975173.126 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6688820.526 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1389912.125 4058177.757 1610134.809 1266336.885 952807.3766 5265088.699 7108717.813 0 0 0 0 0 0 0 0 0 0 0 0 0 3618570.835 0 0 0 5202562.081 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1396856.349 1707860.209 1462569.968 0 - - - - - 982.7985 65 4 982.9268_60.5 0 0 0 0 1483781.413 1592930.51 1039596.702 0 0 0 1500989.725 0 881582.6146 0 0 0 0 1234667.07 0 0 0 0 0 0 0 0 0 5996423.038 0 0 1415143.471 0 1436935.615 0 0 1390969.149 1123692.977 0 1479098.635 0 1797806.285 1337397.175 2018979.907 0 0 1535760.279 0 0 0 0 0 0 0 1057558.884 0 863957.0523 1045000.931 1376131.363 974930.0697 0 1236679.252 0 1352557.142 1062205.2 0 0 0 0 974946.6109 0 0 0 599999.8109 0 0 0 0 1307909.773 1863910.889 1669792.734 2076787.204 1441031.709 0 1861416.706 2465038.478 1995363.34 0 0 0 1842091.614 2096757.01 1421234.207 1671900.955 1948686.322 0 0 0 0 0 0 236824.6514 196774.0099 1280506.722 854747.125 1335359.606 2051418.654 1030953.365 2133412.039 2842665.367 0 0 930911.6667 2721890.271 1406740.212 1718600.059 1302424.809 1836799.557 1762433.044 1365654.495 1707017.844 838480.3637 0 1687008.335 2359222.44 1508468.592 0 2079081.609 1153436.667 2113301.015 1092234.08 2074683.003 1414141.2 2145466.747 1398215.655 3180647.381 1677761.484 2007766.907 2434434.287 2582646.986 2110194.46 1117223.112 1125041.32 0 0 0 0 0 0 565138.1036 841877.5034 2799147.215 948188.4862 1413165.242 612461.4637 1651158.825 2425230.388 1989295.16 0 1202219.921 1863011.658 2795854.624 2741253.952 1428419.467 1942436.994 0 2161767.801 1892933.973 545594.5411 902454.1221 2099098.944 1269606.845 0 0 1354393.456 1944278.29 2961915.567 2273711.838 345023.669 3162640.22 1388410.335 1259511.648 1591664.336 2194933.788 995332.9257 2703666.137 1258985.305 1611035.319 0 0 0 0 - - - - - 982.9268 60.5 4 983.0925_61.1 0 0 0 0 0 0 0 355575.1885 0 0 0 0 0 0 0 0 2479056.942 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 744207.0867 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 830437.8857 0 1263577.928 1223609.928 1996366.464 1086798.894 0 0 3631690.086 0 469517.7641 823477.1944 0 1051541.352 916122.1872 0 965214.0632 16472.46936 989767.4048 1020654.603 0 1702600.434 1346061.2 0 1063451.211 847809.7754 0 1446035.042 0 0 0 0 0 0 0 0 0 0 1560541.426 0 0 0 0 0 0 0 0 1443252.016 0 2727234.187 0 0 0 1833907.212 2103013.978 1494272.353 0 0 1371639.147 0 0 1378489.325 0 0 873735.893 903766.1829 944134.086 0 603838.3336 0 2301431.823 774223.8711 2162999.027 656365.7027 1980988.273 0 0 0 0 0 0 0 0 0 0 0 1793007.77 0 0 1607738.464 1066986.692 0 0 0 769163.2074 1121194.046 0 993033.8196 0 0 0 1667286.962 0 0 0 0 0 1197691.377 0 1007925.073 829970.1941 818159.6937 0 1279985.286 0 856250.0736 1299410.004 802909.5894 0 1333811.593 661500.684 0 0 0 0 0 1204776.7 - - - - - 983.0925 61.1 4 983.1501_51.3 0 5121274.077 1651560.787 2167632.345 0 0 0 4947395.534 0 4622551.55 0 0 0 0 2272473.517 3683812.996 0 0 3986785.289 0 0 0 0 0 0 0 1879312.099 0 3060491.637 0 3815623.671 2141223.081 0 7824376.587 0 0 0 0 0 2701630.166 0 0 5427002.829 3033548.143 0 0 2243375.938 2175569.845 1846443.18 3045084.265 1220174.396 1806211.376 1895183.905 0 0 0 0 4803233.234 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 652736.6652 0 0 0 0 0 2294890.245 0 0 0 0 0 0 0 0 0 0 0 0 3565071.392 6953007.607 962178.0949 1632130.106 3446468.215 2157991.318 3557260.909 1396823.41 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4225837.838 0 0 0 4648062.604 4713447.473 0 0 0 0 0 0 0 0 0 0 2354765.082 6024634.036 1234455.512 4010422.013 896063.1604 1875702.394 1918561.272 1633447.261 0 0 0 0 0 0 0 0 0 0 0 0 2184749.574 0 0 0 0 0 0 0 0 1423005.901 0 0 0 0 0 0 4166519.458 0 0 0 0 0 0 0 3831661.105 2505305.554 0 1430373.611 1807395.025 2622969.018 0 - - - - - 983.1501 51.3 4 984.4047_55.5 0 0 0 0 710612.2743 0 0 0 4548004.699 644450.8618 0 0 0 0 0 0 892071.9463 0 4506229.874 0 0 3059296.078 649310.1912 4535250.939 749894.7698 3955091.242 755924.4011 2842622.643 667279.8163 0 902595.1815 5944897.941 503891.6369 0 645943.6788 14319737.2 1447927.762 981572.0413 818430.6117 2371454.127 0 0 0 5856713.324 0 0 0 0 0 0 0 3703803.205 0 1834411.312 2102295.403 2221818.805 2020949.544 3155692.353 1866748.305 1937368.708 0 3287676.867 0 2065838.508 0 0 1564469.095 1730091.837 0 0 0 0 1977345.59 2568784.979 0 1724076.464 11489665.76 1912577.906 2004244.41 1687851.99 0 0 0 3060117.682 0 0 2456937.972 1690899.022 0 0 0 2127366.895 1684617.561 0 3459543.753 3127490.676 0 0 0 2217161.683 2341590.863 2163030.394 1434095.046 1958988.043 1303152.254 2068982.86 928782.6688 2337807.108 0 1635223.158 0 1998261.855 0 0 2273979.804 0 2269157.998 2212960.637 0 1475086.541 2114056.038 2130767.059 1648266.877 1759200.112 0 0 2578992.179 1862461.028 0 0 5127780.11 0 0 0 0 1991516.309 0 1318108.069 0 1739719.447 1693627.952 0 0 0 0 0 0 0 0 0 0 0 0 1384451.561 0 1703553.545 0 1908409.668 1226310.822 0 1346059.038 0 1271976.031 2634569.067 0 0 0 893563.996 1210466.463 0 1046723.162 0 0 0 10692956.7 0 0 0 506198.1638 5001802.498 2794787.441 2293308.318 0 1050087.312 0 1037012.094 1087762.795 0 958788.2177 0 1147268.956 - - - - - 984.4047 55.5 4 984.6244_70.4 0 0 0 0 0 0 246640.5817 447658.7958 0 101425.7222 0 1537522.052 0 504076.9336 0 984033.0081 0 308008.5912 0 132421.8084 0 495367.6063 0 522313.0561 0 0 0 0 848463.8223 0 0 287145.9271 0 266769.3802 2588420.896 0 3736008.934 0 220072.7699 0 538813.512 263615.328 279365.4017 0 0 0 0 0 0 0 0 0 0 0 1391593.357 429694.5071 439038.5577 1021276.318 1320563.647 0 1090838.591 661745.1821 0 3959984.497 353234.8008 0 2887835.445 2895910.879 0 0 565801.0249 583919.8479 0 0 949755.6865 907321.0106 812585.2368 667924.6218 705018.3173 561048.5117 1363530.822 945292.0767 0 870430.4003 994412.0397 0 837198.5215 0 684495.52 1259171.156 1045211.053 382403.9098 0 0 0 0 0 0 0 0 0 0 708561.4398 631049.0407 1034380.11 1179031.343 608979.3959 1164625.308 1055443.599 0 672684.9221 332519.479 937416.0781 2822765.167 794931.4152 0 852915.4883 675890.3303 1176770.65 1428620.911 0 0 539809.5117 764364.9986 1372551.542 761780.5403 844221.3198 433358.2381 0 0 708576.2554 0 0 553676.0829 0 787030.3194 533312.8518 436780.6518 63840.82542 1839303.591 0 0 0 0 0 0 0 0 517109.3401 0 683650.448 495631.332 0 679650.6826 777363.1596 0 0 0 504119.9103 0 701781.736 1089458.519 0 643807.2782 0 437561.0685 487518.6526 558364.2563 0 688880.7033 0 0 763183.4817 891297.8806 0 827153.0416 1450494.642 0 547623.4843 0 0 0 666906.9971 0 506161.8869 616898.9002 0 0 0 0 0 - - - - - 984.6244 70.4 4 984.9233_60.7 0 0 0 0 1112590.666 0 0 1256870.755 0 0 0 0 1997635.249 0 0 0 0 1106957.933 0 0 0 0 1006300.787 0 0 0 0 2409596.578 0 0 0 0 1143493.468 1151787.41 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 649178.4233 0 0 0 0 0 0 0 0 0 2570778.653 1288313.615 2057714.485 2659868.889 0 2408018.8 3343160.667 2363482.371 0 619029.3424 2303016.384 3776805.94 1561851.479 0 1727647.094 0 4209519.729 4637727.046 2624719.788 2594029.493 2614362.248 1544623.007 2215161.009 2860855.81 3091830.441 5086499.491 3168744.858 1700454.828 0 0 0 0 0 0 0 0 1609514.797 0 2551887.384 2238363.741 1885938.416 2157229.664 2075748.609 2705949.142 2800047.678 0 261913.5913 0 2880336.969 1950796.692 1235141.634 2073494.116 1943498.043 1459620.929 2264168.122 2788681.809 131187.5846 771216.9739 2215762.076 0 1696359.657 2243988.731 2599558.653 2731152.278 2556571.07 1423427.96 1987629.305 2079775.7 3270964.484 0 2528878.893 2065998.973 2189137.816 1314038.861 2469356.4 2643996.764 522507.3266 730187.0672 0 0 0 0 0 0 465801.5143 0 3206340.635 1571100.285 615550.5692 1320198.669 1804155.025 2303073.912 3610835.319 1854254.492 0 1463684.09 2199725.026 3320472.386 2105629.72 0 7038265.622 1372560.597 1871489.44 0 0 2248348.188 3173993.107 0 3824930.976 1492142.093 2667279.523 3329068.526 2420400.77 1311128.561 3214061.374 2330279.259 2112170.695 2270715.006 1793059.618 2142949.114 2167423.366 1197901.368 640058.9552 0 0 0 0 C18454 Chlorantraniliprole 2M+Na Unique NA 984.9233 60.7 4 985.1469_51.3 0 5439358.074 3987836.386 3581319.918 0 0 0 0 0 310088.3088 0 0 0 1532723.722 1731413.424 358714.8779 0 1583041.033 0 0 0 0 0 0 0 0 0 0 0 0 0 0 542587.6865 0 0 0 0 2742538.769 1909041.633 838641.5768 817824.7919 0 5215112.514 0 2223805.525 3403780.284 4109061.328 1997937.043 3318815.661 3108101.016 2305233.722 3339221.575 0 3954745.172 0 0 0 0 0 0 2359068.837 0 0 1115954.898 0 1399179.926 0 0 0 0 0 0 2531799.393 0 0 0 0 0 0 0 0 0 0 0 873520.5772 0 0 1775330.314 0 3068966.995 0 0 0 0 2392267.331 2343143.618 4110599.033 2377372.175 815570.6112 2378820.966 0 0 0 0 0 1382418.752 0 0 2054624.025 2375702.987 0 0 0 2756130.964 9814821.771 0 0 0 1164512.11 0 0 0 0 0 0 4733197.64 0 2350943.53 0 4147363.756 0 2669768.909 0 0 0 0 0 0 0 0 0 585745.9935 2801464.793 1915162.34 1166190.795 2578989.062 4264844.621 0 0 0 725652.9763 0 2209703.922 0 0 2081270.769 0 0 0 2968233.529 0 0 0 0 0 1153928.352 3357078.4 0 0 1430960.457 0 0 0 0 0 0 199229.4125 1999078.384 0 0 4306817.544 0 0 0 0 2070687.262 0 2016082.569 2237662.954 3114052.441 0 - - - - - 985.1469 51.3 4 985.2961_55.5 0 329697.7769 0 3856230.427 1973913.707 2984976.516 0 2256698.339 2275121.105 6939956.214 3126677.958 2683058.338 1714331.684 2548926.511 2334992.801 2022652.44 1781504.02 1978250.077 2577245.459 1878033.688 2258805.671 2953326.516 16045211.08 1630155.641 1836892.633 1026006.964 0 16401441.14 2782050.173 2581699.088 2681608.991 1992040.545 1417916.355 2759569.737 1498273.691 4179405.878 0 2074309.319 2010147.934 2645612.895 2861503.057 2643558.635 2791998.317 2962878.978 1337435.369 1702756.915 0 0 0 0 1415928.207 0 0 3989092.709 1522220.802 0 1709025.484 0 16652858.91 0 11505081.45 0 2194575.58 2402056.721 2036315.443 0 1637062.35 2106182.794 0 1622763.582 0 1511465.195 1761239.6 1287602.212 1962201.774 2003220.223 1535340.472 1480096.484 0 0 0 0 0 1795330.601 3014277.478 1527925.938 1705484.669 1627238.094 8533104.893 1748349.297 1255339.204 0 1302687.046 1120524.551 1723947.532 0 0 0 0 0 5926995.294 0 6290442.707 3750540.167 0 0 0 2685634.094 2649217.297 0 1830369.14 0 0 0 0 2010227.554 6829847.173 2306535.07 0 1857232.846 7556613.514 0 0 0 587994.2165 0 0 1735824.156 2322771.642 773356.1808 1771952.345 1268673.809 1854843.606 0 1178737.5 1180292.234 0 1182531.36 2287945.091 0 4250636.277 1173290.121 0 0 0 0 0 0 407850.7276 1151699.501 0 2463546.428 635910.2617 209260.4531 3893290.072 1454411.314 0 1054807.442 1025584.715 0 2070697.891 4478391.122 1619395.575 0 0 1047748.245 3951247.948 685352.828 0 1653716.022 0 16045112.99 12656427.4 1893773.352 897983.1648 1424233.675 1561926.035 4891022.059 0 0 0 636187.8238 3632090.723 0 2063374.566 1564265.73 652674.6707 0 0 0 817594.2244 - - - - - 985.2961 55.5 4 986.293_55.5 3027076.819 4116588.519 1191137.54 1098392.046 3222461.808 2663146 1504737.834 2204834.026 3623638.472 3735833.943 2669599.371 2816415.955 3978729.827 2494931.645 2244211.852 4457302.911 1989217.384 1483300.786 2896452.878 2279353.091 4193750.169 4079736.042 1616080.81 3939150.854 2277918.578 0 5897711.036 1792519.286 2931348.931 646622.7101 3104511.922 0 3114904.623 2209928.762 3066304.975 2459605.328 2321145.277 3793326.021 1928193.032 2954540.959 2654668.66 2383697.574 3506353.621 3598650.403 2614780.825 2436269.284 728730.6156 5650258.099 0 3106937.719 0 2274126.586 8230094.663 4596601.34 2442295.533 1852874.248 1479673.295 1951927.08 2243166.587 2781402.029 1466604.065 1986505.655 2802952.407 2922848.875 2582187.447 2918233.777 3209622.124 0 0 1561797.091 3825295.285 2579656.381 1349977.134 1731074.957 1320121.211 1905166.461 2163318.864 3477376.572 1822391.739 2223243.268 1778819.356 2429420.256 2779744.896 2383041.424 2258299.842 2116346.961 2105926.29 1816039.098 1455292.257 2488732.984 1584195.405 2071881.148 2171978.417 1858271.528 2156533.334 2281805.8 0 0 0 0 794071.3848 1062810.18 1064022.084 6508770.563 2221843.181 2866347.571 4317029.748 1651404.916 2978589.14 5653961.057 2857088.317 0 3410727.806 4842479.446 2164413.298 2510257.047 1106635.44 2868782.54 0 2369977.06 1629435.551 0 1515443.325 2819551.147 1576038.063 2711749.816 4776296.742 2257176.044 2234996.711 0 3158889.399 4729816.548 4891282.069 1781920.379 2546405.83 1762938.688 862705.1018 1829904.06 2977245.396 210268.9248 955652.0046 0 0 0 0 3310775.641 3537806.063 3639310.438 774457.6015 0 1338564.458 0 3018436.699 0 1477892.965 1949019.309 0 3217723.898 2937651.517 1645597.843 1922651.362 2209245.928 0 2033335.709 1867681.162 2023928.167 1732530.382 0 2895581.931 2178108.755 3284687.16 0 0 2034774.3 3762625.405 2915340.506 4814487.777 2093222.653 1773334.843 4151609.323 2446605.717 5936962.824 2368529.96 5119967.358 1113980.471 1702503.939 1183176.871 3573060.115 2155170.825 0 1319819.437 C02030 Farnesoyl-CoA M+H Unique NA 986.293 55.5 3 986.4029_55.6 0 0 0 1869338.628 1664381.594 0 1039345.88 1487420.206 0 0 0 0 1916740.508 0 0 0 1300806.012 1444628.608 0 1164494.468 1346196.152 0 1079670.829 8141148.503 1267455.67 1539454.412 0 0 1309805.441 0 1448725.115 2973777.322 1275940.785 1368929.661 0 3295944.759 1276029.67 0 1488819.697 1421199.341 1405217.061 0 0 2981206.837 1134146.864 1347267.969 1801520.52 1896436.822 0 3482468.802 2750416.6 3448161.208 2229223.53 2409344.711 1606832.815 1983120.203 1725277.994 2385939.64 2287028.019 2328732.004 1380012.062 1580479.823 2415100.903 8280936.177 1387299.03 824215.2674 1791364.207 769713.7501 962360.8183 1642470.703 1685498.479 1233981.925 1342301.639 0 1337942.313 0 2342243.082 1627863.098 1971080.599 1777029.012 1354841.299 0 1489901.195 1203377.117 2236217.045 1556027.963 1600263.219 1150120.958 2720845.956 1665590.739 1576968.336 0 536249.9423 1134595.882 2429552.791 0 2596384.801 2440978.721 2450464.424 2984032.645 1219920.21 1808777.599 0 1873004.957 1034070.592 1822524.894 0 3000756.487 1340906.359 0 1493846.867 1301862.298 0 2101238.508 2048020.876 1354345.896 3054822.396 8280768.322 1780153.785 2302480.294 1984284.298 2203854.776 1936068.898 2086503.434 0 1906994.328 1815424.702 1563032.936 0 0 0 2112362.09 0 1093556.847 669677.1083 1524782.363 1611392.112 1111294.115 1721948.688 936095.1732 1385040.081 551222.9676 2875125.993 2788333.609 3309574.028 1462678.044 2379993.376 1811737.187 1145627.3 1397168.018 1087706.082 1676584.319 1498773.427 1585492.181 1673195.456 1593183.112 3257514.103 940641.0373 3718310.442 1503353.146 0 0 2468019.373 3754867.942 2242155.281 1466649.213 1487460.672 1721073.697 1051991.994 1552250.138 0 5515623.679 1651469.651 944925.2293 0 0 0 1820680.59 0 1600996.134 1172352.534 0 2181595.048 1095123.355 706978.1873 1180890.49 1167753.797 1636160.054 1593187.296 2129138.419 1818436.752 - - - - - 986.4029 55.6 4 986.6219_70.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 653163.3443 0 0 0 0 386560.8899 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 537191.3573 0 1851104.703 1551441.721 0 0 0 390371.5875 0 0 831549.0812 0 1027579.187 0 800916.8918 0 670562.8683 974723.0518 1555500.297 768353.6377 1114384.839 2993278.954 0 1575593.55 490075.129 0 1774489.234 0 3428569.007 0 0 0 0 0 0 0 396951.4267 0 594410.5324 640851.7747 0 823414.5377 646159.4414 0 0 0 844795.4742 0 0 0 0 555564.0867 671740.2715 751706.6489 0 1360986.524 0 0 1159690.49 699034.0661 540943.0519 6691296.286 579007.3092 1496830.494 0 3634192.986 0 669741.5326 0 487116.1572 0 912666.9954 599445.134 0 0 3763763.749 0 0 0 0 0 0 0 0 565772.8586 0 2464133.335 1336009.651 1296482.337 0 0 0 0 0 0 0 0 0 0 0 678926.5291 0 0 0 524408.0966 0 0 0 0 0 0 0 0 0 0 0 1935219.306 0 0 0 1078502.907 1349476.436 0 0 0 8922674.355 0 - - - - - 986.6219 70.5 4 987.116_60.9 0 0 0 0 1014991.602 435879.2225 413227.7493 812836.755 895271.1485 2048055.695 1301981.82 1552828.965 668460.6065 1423442.63 3204439.791 1283295.983 0 306965.3528 1196030.886 2351398.495 0 0 319307.5754 1097594.665 618484.7634 721246.9598 800472.8099 0 1702976.914 517062.9741 2372824.563 3630945.424 565621.1035 457616.7529 0 1268096.611 3101579.204 1082785.978 1248254.37 1463224.544 1572724.873 0 2464754.252 2121551.912 1374995.35 1273123.457 0 0 0 983959.9858 0 0 707895.3607 817870.4138 1022814.735 891259.798 1054882.93 1791783.948 852771.4413 1199432.407 925303.2695 932346.0749 1121237.988 1013809.139 1094689.442 875747.7539 1094095.499 1096924.884 1014125.027 1000116.944 924705.692 836069.7399 733906.0591 806865.4073 1099511.995 1464596.762 0 1225695.815 1156428.44 1150469.064 1136977.583 1173281.003 1280989.212 1165937.685 1093486.646 1262316.241 1145270.987 1000323.436 1111590.088 1520419.621 1114460.473 1247490.95 919344.9189 939392.5143 0 0 0 0 0 0 0 0 749469.3679 427196.838 0 694835.1809 919514.7486 579543.9213 949483.9051 0 0 1100642.205 883983.8613 1422033.389 3066112.276 1083078.623 709783.0188 1766783.842 1821189.141 1672891.521 0 0 2329013.596 0 212710.3985 2165486.04 1211613.305 589917.3728 1029539.89 1265501.705 2414410.024 545386.3634 1951201.039 865014.0094 3344051.857 1930073.219 2388113.215 1135519.368 2872629.922 809974.4115 1412848.298 620709.5979 0 0 0 0 0 0 0 0 1238974.092 222784.4443 810651.3137 742947.0773 1991301.943 706941.2081 569328.5501 571132.5441 537842.0663 1368868.819 1291859.614 3043157.849 1135990.955 0 0 4563701.532 867594.2562 0 0 3448244.469 1531163.815 1857018.542 109874.1187 2120833.186 3009490.458 1933583.09 1121936.813 1306354.833 1054465.947 2029877.273 2340984.909 1683409.565 719143.3099 1400130.288 1466190.786 447268.4388 414060.6255 0 0 0 357750.0508 - - - - - 987.116 60.9 4 987.1458_51.4 0 6009527.183 2969635.228 4939510.733 0 0 0 6056005.841 0 6118620.791 0 0 0 0 0 0 0 0 0 3343453.854 4358661.805 2405430.165 2265996.582 0 0 0 0 3873816.3 0 0 0 4815788.935 3517263.678 4615680.186 6447770.027 0 0 0 0 0 0 0 0 0 0 3148226.663 3860883.742 1435864.353 6640296.008 4330404.016 3325138.042 4716161.939 0 0 0 3908973.931 0 0 0 0 0 0 0 0 0 2193071.63 0 0 0 2164370.589 0 0 0 0 0 0 7746292.781 0 0 0 0 0 2782297.348 4918509.343 0 0 4877509.093 0 0 0 0 0 0 0 3795315.613 1134779.526 4739791.974 2992624.329 2475230.409 2278909.219 0 0 0 0 0 0 2281029.427 0 0 0 0 0 0 0 0 0 0 0 5579007.83 0 0 0 0 0 0 6629034.296 0 4570689 4508482.49 0 0 0 0 0 0 0 0 0 0 4450028.66 0 0 3466728.065 723914.6181 5627271.892 3818464.168 599128.1507 4246611.767 0 0 0 0 0 0 4647822.945 0 0 0 0 0 0 0 0 0 5016324.438 0 0 0 0 0 0 0 1742095.691 4870739.663 7321109.873 0 0 0 0 0 6968612.161 0 0 0 0 0 0 2871558.916 3538000.014 2552214.137 0 - - - - - 987.1458 51.4 4 987.2922_55.5 1696866.764 0 488127.6722 752626.2773 2490589.555 1882792.039 1938707.716 2503118.364 2512726.166 3032776.657 2979893.113 2433653.34 1792249.117 2859257.159 1613542.639 2146222.859 2422125.036 1809295.132 3363981.809 2149606.889 1758332.846 4030719.952 989120.175 2431345.033 1608098.633 2095008.462 1322609.443 1553219.37 2127375.027 1981628.159 2029762.986 1993617.217 2265326.115 2159702.659 2538236.98 1235403.682 1280005.178 2641232.361 1931695.483 2697344.964 2686362.836 2233404.808 2120384.339 2312561.546 1832532.791 1385146.524 3848423.636 3655314.526 0 0 4257672.184 2673156.546 0 0 2020217.942 1622708.353 1387916.856 2287608.668 0 2242361.603 0 1463244.734 3103682.312 4018581.182 3340978.537 0 0 2150716.241 2126859.735 1958357.602 2302143.541 2820582.162 508210.1466 419251.2462 2896206.593 2772183.277 2525063.307 0 1780226.892 1492969.938 1897310.373 1689616.169 1715223.602 2165901.756 2781817.177 2511251.059 2125436.283 1788907.008 1678048.087 2771172.464 2098007.966 1671321.669 2354562.614 1144863.457 0 0 0 0 704496.2883 1445619.106 1033643.841 760233.8124 2232219.272 1728281.558 1992980.347 4502897.494 2553635.249 2162402.456 2124021.004 0 2299401.902 0 2148748.534 2002180.626 0 1577780.303 2216739.699 0 2531647.347 2859171.635 1026745.865 812569.5238 2019823.783 1839952.078 3548977.297 1980321.214 0 1919016.852 3086288.865 1646961.441 2222599.241 1731496.253 1981013.792 2205347.603 2656854.679 1653691.458 2205534.576 2650165.427 2333722.094 2100969.459 1680311.765 1531673.47 687227.5086 0 4273881.005 0 5116947.814 0 1175436.016 956079.2958 2453727.61 1875324.253 5533189.098 1210114.672 2186197.927 2075942.496 2059025.672 1792197.187 1716387.852 1908798.304 2252457.955 2679535.54 2561150.921 2215504.024 2190875.105 1759523.094 2094375.763 1013112.544 854338.218 1838526.174 1744693.224 2265207.907 0 2098486.626 2409316.602 2519668.899 3289947.373 0 2761372.77 1644228.048 1728761.703 2210429.911 2153115.128 1977220.1 2670731.265 1122942.9 1459134.244 0 1230646.392 0 1579383.944 C05279;C05280;C07022 transcis-Lauro-26-dienoyl-CoA;ciscis-36-Dodecadienoyl-CoA;Glyburide;Glibenclamide M+ACN+H;M+ACN+H;2M+H Multiple InChIKey=ZSJRXHRCABOSNC-XRUZZFSQSA-N;InChIKey=KEPSPLQXVPROMK-GXFXHJQUSA-N;InChIKey=ZNNLBTZKUZBEKO-UHFFFAOYSA-N 987.2922 55.5 4;4;4 987.6356_30.9 0 2331464.55 2912520.862 3317878.373 0 0 2927358.724 10133265.11 14943484.45 3360849.556 874832.7148 0 5040678.361 2747277.226 7297309.67 2587176.353 5588903.304 5962866.889 5588977.225 6231822.501 0 6358659.138 2897038.556 13745932.59 0 0 3648560.874 0 7124829.301 0 10451552.95 11201140.51 8694291.055 20358216.94 4796708.006 0 19063877.1 6395500.989 3513788.092 8676455.104 4414224.011 13943643.44 10393725.9 18873803.39 0 0 3173906.146 2515503.221 3675039.015 1703673.369 1869977.481 2116541.856 0 0 1546170.562 0 0 1791696.841 0 8827689.965 0 6613660.093 1936155.359 0 7084852.642 0 8432293.244 3920098.638 0 12030976.27 6545458.481 9617994.312 0 0 7264996.529 14490630.78 6600489.73 17188092.77 4761992.098 8726017.766 14102469.43 26383027.88 5466014.457 8653131.762 14020401.82 0 12165631.16 12080936.27 4748397.317 13646830.12 10553799.74 5994405.647 0 0 1066227.674 961798.2499 1897575.068 1725261.379 2951509.08 1777314.847 0 0 6558480.592 12869229.8 16047129.48 2922125.153 7747189.881 3771015.121 4929443.525 18607641.03 0 8629173.515 10166536.87 5927876.58 0 5512481.14 9978511.015 0 6112434.991 8156097.52 0 0 15569091.96 20880111.98 0 3169364.424 2278137.485 9870436.581 20867902.8 0 3529956.217 8664540.372 6849100.541 7325485.067 18237739.78 13547757.32 5572683.517 10092372.21 0 7218935.638 0 0 1069610.216 1095437.358 0 2029511.222 2444278.187 2057818.232 0 0 11710670.85 11216118.79 14227422.63 7966754.166 7682866.495 10054915.76 0 0 6055535.383 9355709.479 5852469.904 13569901.18 0 18633715.88 0 0 0 0 0 11751140.06 0 0 4507214.037 600521.364 0 5825418.308 1844907.485 0 0 0 0 0 4794501.901 5586283.058 8593737.873 0 0 2165520.351 2085063.965 2332252.814 3167606.924 - - - - - 987.6356 30.9 4 988.2663_55.8 0 2331409.792 0 1723321.393 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1397487.922 1728971.593 2860475.398 1998608.598 2057702.955 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1931783.114 1793955.995 2153661.828 3208797.281 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1852612.494 3091918.41 3251633.97 2435521.008 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3000765.2 2258058.964 2775932.201 0 C16335 OPC4-CoA M+H Unique InChIKey=YYUZYSVPFVOYLB-UQUDIQHQSA-N 988.2663 55.8 3 988.291_55.5 5387864.512 0 1110982.189 949928.6155 2839400.58 2040554.52 0 3080624.851 2726438.884 3338255.548 4262670.381 3014182.202 3495406.931 3330434.456 1865231.052 2892698.806 1938653.744 2094413.875 3425708.064 2254318.516 2263791.178 3008028.426 1193157.652 1968500.584 2232823.045 2710969.601 9117592.378 1979959.05 0 3446402.657 3786891.749 2946183.433 1576663.075 3507310.187 2743103.699 2999437.308 1243817.352 2210480.74 1664423.472 1657555.27 2276076.875 2757445.583 2165390.547 2889462.514 2148260.375 677251.8924 0 0 0 0 0 2694405.75 820236.1323 1151790.344 1923251.289 1419188.856 2207231.836 8484322.675 2057794.713 3988682.225 3256269.369 2539939.111 2660098.092 3107561.159 1898424.149 2353908.703 1886667.135 2060032.963 3696196.087 1756916.516 2025416.925 2568539.852 1132107.113 1273367.009 1574115.652 0 2098449.477 2137758.742 1914813.404 5260274.367 3953218.23 2667513.156 1662715.343 2595696.55 1919286.803 1564567.945 2034898.132 2511677.415 2167621.944 1588692.186 2093404.801 2117020.474 1053285.294 1806048.101 0 1469726.238 0 0 0 2090728.569 775008.5684 844676.8112 1408442.779 1976023.894 1901569.8 2955413.394 1851435.811 1875719.359 9331204.683 0 2104079.445 6557269.52 3202464.979 1517148.028 2720814.122 2200495.136 1777067.664 3048731.271 3217877.629 1510015.53 1442422.09 1371219.621 1826492.682 5634471.175 1764515.791 2284871.529 2501509.274 1608374.769 1792710.546 2641739.461 1726536.215 0 4636350.509 3353221.627 2200661.003 1497841.672 1769695.602 2118586.338 3036262.623 1097094.103 1477489.554 1667917.899 2518824.248 0 0 0 2976099.057 2024371.942 2570777.767 1856410.341 1616419.143 975585.1964 1915549.179 1444534.025 2134930.55 1904331.822 3694639.658 2838787.241 12737218.6 2036312.358 2363226.766 2318327.203 1719376.721 1433454.682 1628723.943 1738167.369 2155265.833 1032925.974 1615634.44 2524710.852 2452743.014 1694692.464 4619166.191 1473847.622 1925029.434 2040292.839 1679129.672 1915900.092 2389490.704 1937257.407 2707980.108 3073715.879 1993024.326 4903673.503 1993134.143 1656151.124 3188998.576 0 2422745.056 2582456.425 1441562.448 - - - - - 988.291 55.5 4 988.3997_55.5 0 0 0 0 0 0 6211895.454 0 0 2801827.192 0 0 0 0 0 0 0 0 0 0 0 0 495061.7001 0 4813242.632 0 0 0 0 0 0 0 1807434.886 2014372.739 0 0 0 0 0 249954.1465 0 0 0 0 3072644.073 0 0 0 508377.5769 2064951.239 3434047.891 0 1225619.821 1285683.666 0 2261391.438 0 1248040.472 1259276.239 3156287.715 0 3922084.783 0 4524992.914 0 0 1659620.011 701052.6941 2905015.359 3820163.017 1849986.933 1348232.589 1778837.593 0 0 0 0 1723990.85 0 0 0 0 0 0 0 0 8957520.716 0 1053237.656 0 2365784.035 3940856.176 749790.8812 3572685.102 0 0 0 0 0 0 1029345.237 913649.6196 4613980.672 0 0 0 6013040.69 0 0 0 0 0 0 8913765.548 4951114.496 1684193.386 0 0 0 0 1020731.465 678251.2508 0 2061615.247 0 0 512495.052 0 0 0 1411476.623 0 0 1744562.502 0 0 0 1263283.07 1001018.537 153523.0223 1445995.8 1627775.363 0 0 0 0 0 0 1198591.866 1305548.975 0 1287036.471 1701355.879 1082456.767 0 1684146.448 0 0 0 0 0 0 0 0 5323638.545 0 0 1273348.445 1099202.803 1034965.952 0 0 1618812.077 0 0 3357824.695 0 0 0 1197216.123 1221947.831 0 0 1418228.469 0 1202104.653 1153503.508 2050110.558 0 1917461.643 843685.996 - - - - - 988.3997 55.5 4 988.6418_29.3 375910.0518 469973.3801 946021.1684 311880.167 0 0 0 0 0 0 4627296.675 0 8254987.919 0 0 0 0 0 0 2807709.714 0 3875405.892 913802.4802 2977170.355 0 0 2729632.443 0 3904379.152 0 0 0 5157733.124 6974294.769 10813765.02 0 0 0 2192869.584 0 0 4709440.629 0 0 0 0 315766.3314 2879523.1 956567.3409 0 2489141.871 5395713.979 0 0 0 0 0 0 0 0 0 0 0 0 0 1602591.013 4721857.777 1731704.907 0 4014521.021 2135537.384 4469134.319 0 0 4509858.948 5789838.892 2286524.884 5893430.028 0 1714725.35 6059212.785 16454251.48 0 2331529.166 4333539.828 0 5196007.543 4196724.419 1772980.398 3771512.644 3766726.332 4285947.315 0 0 0 0 0 80789.51284 36708.62676 55590.91854 0 0 4050094.943 4328958.323 9782388.431 628651.8201 3650433.528 0 1206580.834 0 0 6858984.636 6846500.275 1248035.401 0 0 4182697.889 0 1589113.861 2434905.112 0 0 5256530.617 7735767.709 0 0 0 3194136.966 12583062.18 0 949529.2769 4011401.179 3079645.851 1476760.393 10609734.61 5371658.804 1532399.119 3368021.997 0 2635015.809 0 0 0 381417.1777 0 1306983.454 1916889.439 1369291.463 0 0 1975068.624 2575587.915 3432037.244 3159324.962 2985142.337 2975869.749 0 0 2339839.268 2824328.094 1874606.077 3427829.447 0 4400889.679 0 0 0 0 0 4531208.278 0 0 1836878.234 0 0 0 0 0 0 0 0 0 2274089.772 2564429.73 2847176.856 0 0 1334599.732 1267695.366 1263831.388 1469789.442 - - - - - 988.6418 29.3 4 988.8269_65.4 1777995.601 821022.2837 2923220.034 2225187.804 2461181.292 1550999.613 1527109.84 1683078.705 0 2048285.453 1774488.701 0 1903763.015 0 1628734.929 1909062.342 1547259.31 1937007.151 1518963.946 1449059.341 1632261.655 1308678.115 1656956.172 1834351.125 1333877.512 1619351.954 4096472.521 1934835.559 1941751.808 1748834.438 1690080.903 1670254.728 1328523.778 2678022.341 0 1699319.015 1724534.859 1798960.179 2409283.177 1513455.774 1666738.59 2657314.484 2160711.393 1910944.434 1631287.941 2494210.273 2125058.319 2103676.838 2188156.73 5846288.436 1513033.194 2300190.291 1583837.651 1131772.033 1772743.695 2106417.881 2669323.815 1695234.322 3177838.786 1625472.979 970611.0706 1539773.848 5765139.83 2884142.94 2840036.766 1405197.359 2616753.39 2389608.28 2680642.916 1404759.726 615147.544 2143260.533 678108.9928 795085.9977 1660689.961 2043562.873 2770571.409 2631744.269 1555988.381 2409290.309 2678552.593 1125704.94 2409745.546 2100301.252 1686116.487 1450135.2 1990721.025 1030066.337 2093699.091 3803487.147 1655835.058 1632893.092 1324637.654 1902055.896 1094190.031 1148584.269 3464802.492 2741307.788 0 1084083.729 1158236.514 1303262.695 3275274.315 1885184.619 3425793.804 3797120.86 743514.1412 1176037.957 0 2810659.087 2607073.413 3183101.757 3385716.483 2863911.651 1526727.942 2390232.62 1789862.694 2946326.586 3553958.427 5544538.751 1194095.006 1399450.84 2897090.719 1551335.336 1410231.552 1778286.32 2316903.01 2054311.864 2269765.019 2115975.904 1602243.071 1873755.129 1992838.642 2045765.929 2280941.122 1142918.797 1743742.246 1523893.201 2045140.227 2224051.055 1875897.604 1092658.953 966325.7289 839731.1304 1249287.024 1215898.428 1597883.688 2843267.883 556480.6705 591600.5843 745010.3821 595157.7797 2355422.599 664667.6105 776969.0972 2000065.188 3703817.242 3067629.851 2652089.161 2220783.33 0 1668607.17 1433115.007 1835465.047 5245700.074 2494589.245 5636240.833 1459556.251 1186609.252 2450698.283 2863693.427 2502384.364 2172035.301 1861169.109 0 2192118.428 2389211.439 2788850.266 0 2430637.327 2299063.798 1577330.867 2065642.15 2257859.208 1459456.893 1878670.97 1261150.642 1697788.776 2375582.298 3294482.348 1901823.943 - - - - - 988.8269 65.4 4 988.9464_60.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1110129.082 0 0 0 877657.7394 0 0 0 0 0 0 0 0 0 0 816464.8037 841059.0596 1597907.805 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 624154.016 285153.7523 0 0 0 0 0 0 1149834.368 460119.3666 0 0 0 1212705.811 0 0 0 0 0 599529.3672 0 1725425.116 0 3442482.993 1007421.145 0 5513437.56 1168482.777 0 1863136.834 1302967.803 0 0 0 0 0 0 795350.1767 0 0 1995222.397 1251372.507 1024047.587 0 1188505.06 0 0 2287036.622 0 1008039.715 0 0 0 0 0 3055386.746 0 0 1360859.021 0 1275594.698 1632726.554 694475.7139 0 1275845.032 4624896.589 0 0 2087138.947 0 1323818.225 0 0 3279662.708 1044210.14 0 1759722.463 1399014.723 1213156.718 0 0 0 0 0 0 0 0 1377306.591 702157.4881 0 0 5169483.36 855645.7098 0 4950381.175 0 0 2108838.09 0 3891572.896 0 0 965866.3414 0 0 149943.3119 1639697.959 1843722.421 0 0 0 5487421.79 1780833.351 0 0 0 0 0 1091918.094 2753501.637 0 1005763.311 1143021.379 866960.8794 0 0 0 0 - - - - - 988.9464 60.5 4 989.1131_60.9 1209634.85 0 0 0 1369288.54 1170649.62 1092222.557 3500709.161 1822044.929 3553414.676 4636773.078 2093235.782 1606209.674 1858273.96 1444023.495 1731813.783 1353946.931 1739849.487 1533374.851 2219236.55 2361592.125 1845827.827 841144.6864 1937299.964 1231158.201 1619156.794 1456025.269 2251747.709 1815414.491 1765352.682 1699087.842 1194711.327 1323283.101 1387514.91 1686689.92 2248525.214 2364601.624 2017511.86 1652567.13 1744493.829 1329769.416 1833531.43 3164372.782 1611440.458 1354700.454 1534252.6 0 0 0 0 0 0 476728.5806 439987.0851 1870665.804 1416466.349 1332067.847 1835644.851 1842046.338 2757032.402 878168.7615 1726922.212 1556913.017 1383406.055 2307879.871 1845406.639 1803270.542 2136475.05 2097862.158 2652454.239 1649009.55 1379055.828 379673.4936 466275.0043 1885863.256 3723480.75 808656.6299 1371982.638 1928833.069 2087458.569 2500079.819 2910240.984 2520652.682 1924544.88 2085457.295 3247478.389 2463637.354 1394471.528 530034.1431 3294793.966 2021703.512 2884629.231 1885608.411 760420.3066 0 0 0 0 0 0 206709.7766 125750.652 1436947.897 1255255.315 1340807.899 1034094.086 2503148.22 1396440.863 3018566.31 0 0 1737387.509 2051951.908 3019531.685 1886147.453 2034736.668 1356756.869 2149692.629 2106515.88 2572246.285 560565.8251 455201.2966 2664872.141 939105.6803 1975559.325 2442549.364 2088257.09 1591734.244 2865363.723 2767577.647 2461082.132 2005076.644 1956924.047 2520214.119 3003290.67 2081092.37 3304433.479 1640887.985 2909443.899 1484954.84 992580.7469 900839.8801 0 0 0 0 0 0 535938.1358 442812.5522 528319.2997 1291809.131 1083198.841 1134078.449 1576255.571 2149191.543 1496224.001 1638831.077 1309174.013 2021243.584 1910718.434 3144146.742 2196267.99 1841390.494 2606411.458 2068434.812 1509414.918 690560.0665 662513.367 1468755.857 1860921.203 3051409.841 1179816.138 3624928.659 3270330.786 2327376.191 3292672.745 1663956.037 2736597.833 2526335.192 2793244.041 2984470.14 2265503.318 1953222.578 2007864.583 1068797.178 1220606.429 0 0 0 1153373.16 C18481 Penoxsulam 2M+Na Unique NA 989.1131 60.9 4 989.1423_51.4 0 4683033.585 3473776.535 4082072.435 4119488.703 0 0 6340170.077 0 0 0 0 0 0 0 0 0 0 0 0 7055389.506 0 0 0 0 3799942.284 0 0 0 0 0 0 4080761.12 0 0 0 4291362.837 0 0 0 0 0 0 0 0 3948769.421 1523903.415 2556537.983 4938973.374 4921729.17 2804992.637 3291772.157 0 0 5162611.943 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1576327.032 2083832.568 0 0 0 0 0 0 0 0 0 0 0 0 0 5654819.904 0 0 0 0 0 0 940054.8827 2476645.642 4910354.866 3692892.466 2613435.811 2325129.16 0 0 0 0 0 0 0 0 0 0 0 0 0 5775969.572 0 0 0 0 0 0 0 1568591.356 0 0 0 5249905.494 0 0 0 0 7070050.593 0 0 4845092.934 0 2581260.415 0 0 0 0 0 0 3049099.505 1364890.395 3550119.333 2411435.683 3337732.408 2185717.161 0 0 0 0 0 0 0 6286552.721 0 4908437.153 4813611.26 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7564382.311 0 3691385.588 0 0 0 0 0 0 0 4216713.742 2680944.435 3044972.474 2124199.846 0 C04030 (23-Dihydroxybenzoyl)adenylate 2M+Na Unique NA 989.1423 51.4 4 989.2876_55.5 1780797.993 0 0 0 2671416.705 963726.911 0 2293064.698 2278335.056 2654480.75 3177058.673 1780335.677 0 1719519.451 0 1354107.594 0 2295296.658 0 0 0 2452964.737 0 7986510.024 1544479.863 2033730.04 0 0 1486146.492 1763955.036 0 0 1838269.401 1516314.75 0 0 2060257.089 2113584.161 910311.5236 0 2883465.391 3562508.883 2080282.284 1602743.653 563596.3454 0 0 4724128.973 0 0 0 0 5859098.397 1912555.437 0 3113648.31 951109.8155 0 0 0 0 1814219.304 0 0 0 0 0 0 7464533.305 0 11640722.23 0 1243647.523 0 0 973633.3613 0 0 0 2153109.281 0 2104859.61 0 0 0 0 3531349.489 0 0 935242.2363 0 2623110.291 0 0 0 0 0 0 463816.8214 0 0 0 0 0 0 0 0 0 0 0 0 0 717745.1753 0 0 0 0 0 0 0 0 1699249.689 0 11799726.06 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5004177.153 0 0 0 0 0 0 0 0 0 1524852.085 0 1228334.48 0 347465.6661 0 0 2478578.407 0 0 0 0 0 0 0 0 0 0 475518.048 0 0 0 3919027.074 0 1219647.71 0 353116.2158 0 0 0 0 0 4000255.511 0 0 976968.0162 0 0 0 266750.6426 - - - - - 989.2876 55.5 4 989.6478_36.8 0 0 5961494.727 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3984482.235 0 0 3320960.741 0 0 0 0 6993448.161 0 0 0 0 0 0 0 0 0 0 0 2704333.122 0 0 5960666.105 0 10442916.43 6038364.575 7045015.339 6173547.389 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2778861.843 6028733.265 0 2772346.184 0 1235875.015 0 0 0 2473738.837 3854060.37 3981598.334 0 0 2919241.505 5402338.333 2869120.077 0 3038897.33 0 2348980 2964847.076 0 3153623.427 3072811.679 14665663.76 0 0 16200966.17 4964060.047 7335781.17 7033378.087 3734522.05 5122602.025 0 0 1291980.309 0 1950862.843 0 0 0 0 5076645.247 0 2428208.854 0 1697396.607 0 3991176.556 0 0 0 0 0 0 3036691.597 3758947.669 0 10508258.58 0 1752481.455 0 0 0 0 18382695.62 0 4053710.889 2033133.851 2448985.258 1843507.22 0 3989292.851 0 0 4363729.963 4989637.063 5751377.614 5021754.825 0 3729521.773 0 0 2043488.552 3591584.534 1582202.605 2826130.102 0 1581512.373 0 0 0 7343951.041 0 0 0 0 0 0 0 0 0 5171620.719 0 0 4453052.987 0 0 0 0 0 0 0 0 0 0 0 1340681.308 0 0 5118142.878 4436398.648 18798945.17 5088179.581 - - - - - 989.6478 36.8 4 990.262_55.9 0 2927310.556 1408210.632 1460691.56 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1471686.397 1721478.663 2898391.67 3324332.302 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1158398.837 1311854.987 3015717.019 2773918.879 1300593.794 1865931.281 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2052011.548 1865124.306 2304343.977 4951535.387 1969250.64 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2111251.533 2002899.106 2234449.216 1314105.103 C04316;C05267 (1-Hydroxycyclohexan-1-yl)acetyl-CoA;3-Oxooctanoyl-CoA M+2ACN+H;M+2ACN+H Multiple NA;InChIKey=WPIVBCGRGVNDDT-FFJUWABQSA-N 990.262 55.9 4;4 990.2868_55.6 0 0 3237301.822 0 0 1473493.57 0 0 0 1811000.467 0 0 3259174.803 0 0 2604764.777 0 0 0 0 1992644.556 3039477.141 837109.4957 0 2550131.718 1787988.007 0 4920429.386 0 0 5370291.341 0 0 0 0 0 0 2448351.456 2515121.131 3456758.771 0 2665472.24 1682278.812 1561770.78 5887084.279 1363370.264 4473339.38 0 0 0 0 0 0 0 2659767.175 0 1338347.489 0 1689067.043 0 0 0 0 6322847.327 0 1952596.819 0 0 2470595.121 1272144.787 0 3321486.443 0 0 0 0 0 0 0 0 2663193.824 0 0 0 5039867.758 0 1848566.621 3209893.941 0 0 2455775.122 0 1833553.589 1617035.398 0 0 0 0 0 0 942274.1934 0 4073292.443 6484653.577 0 0 1937971.552 0 0 0 0 0 0 0 0 0 0 0 2617439.533 0 1005554.265 0 4764805.611 0 0 0 0 2643585.159 5381301.836 0 0 0 0 2546101.487 0 0 0 0 3371566.05 0 928503.1422 975300.7241 0 0 0 0 0 0 0 1603522.01 0 0 2157364.85 0 3311334.409 2251911.83 0 0 0 0 0 0 0 0 0 2302017.344 0 1839565.319 1453063.391 0 2510762.783 0 0 0 0 1947418.345 0 3756832.274 0 0 0 6406177.909 0 0 0 0 0 0 0 0 1866306.892 C01942 Nonanoyl-CoA M+2ACN+H Unique InChIKey=WLDUTYVSAGSKIV-YUXRTGJASA-N 990.2868 55.6 4 990.6593_40.2 7715882.93 15842323.39 9351543.109 10310811.42 0 0 2661371.044 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2165392.445 0 0 0 1333721.327 0 0 0 0 0 0 0 0 3880191.301 0 0 0 0 0 0 0 0 7671983.195 7245450.628 13225012.18 17752570.26 13110311.42 11100075.2 0 0 0 0 0 0 0 0 0 0 0 0 1418824.903 0 0 0 0 959037.9034 0 0 0 0 0 0 0 4147093.291 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7882537.139 9390157.709 4908072.886 10239691.93 3167006.32 4649734.252 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7457719.772 5027903.846 12562905.33 8647390.896 10662818.54 7285521.979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12813127.4 6815742.342 7879510.289 4018987.565 - - - - - 990.6593 40.2 4 990.7847_64.8 0 4262856.433 4359672.604 1106103.918 1507490.529 1096008.376 0 1724781.842 0 3506692.422 1783146.396 0 0 0 0 0 0 0 0 0 0 3115719.068 713245.6777 2521973.832 0 974511.0699 4338847.256 0 1591547.615 0 0 2060258.253 1330322.051 1918297.813 0 0 0 4301909.62 0 2026884.506 0 0 1726413.75 0 3613523.83 0 1472297.15 968510.9307 1619601.671 2148003.679 1128979.757 1728418.009 0 2848615.631 0 4455681.345 0 0 0 4782210.481 0 0 0 2951406.316 4775665.652 2519295.387 0 5739233.167 0 0 1976891.066 2926045.526 0 744073.2258 0 0 0 0 0 1502666.614 0 0 0 0 0 0 0 2338479.515 0 1930645.675 4480585.745 0 0 0 453018.5294 615440.7818 1276962.572 1842078.433 1021213.215 1115217.808 333168.2614 1340656.863 3929075.414 0 1866022.067 4357621.832 0 0 0 0 0 0 0 2519741.792 0 0 0 2422509.055 0 0 0 182334.695 0 2552943.558 2004127.459 0 0 0 6135964.324 0 0 0 2551593.103 0 0 0 1346498.825 0 0 0 0 371980.951 828549.6234 890500.1885 1733282.719 1686129.209 1270920.263 1314331.329 1670066.992 1293517.265 2038460.259 0 1131154.885 0 0 0 0 2484824.371 0 0 0 5162082.811 0 0 0 0 0 0 722174.736 4670404.015 0 0 0 0 0 0 0 5879599.004 1295639.424 0 0 0 0 0 0 0 0 1287768.89 1239459.568 1847181.722 1436050.164 - - - - - 990.7847 64.8 4 990.9442_60.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2556245.758 0 0 0 0 0 0 0 0 0 0 1541550.105 0 0 0 0 0 0 0 0 0 0 0 2114961.748 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1358596.73 0 0 1336077.337 0 3283744.96 3091717.413 0 2412575.494 973278.0266 0 0 0 0 0 0 1107859.869 0 0 679509.1733 1618258.043 1566407.414 0 2294670.254 0 0 2649028.57 0 1602752.64 0 834070.9678 0 0 0 0 0 0 0 0 1773559.431 0 839255.3118 0 1840161.267 0 0 0 1502481.999 0 0 0 5802685.077 0 0 0 2873496.108 1938375.335 1571528.852 0 0 0 0 0 0 0 0 2500813.975 4198871.473 1250557.072 0 0 1346393.692 0 1433121.329 0 0 1875754.612 0 0 0 0 0 0 678594.686 0 1889780.956 3157712.618 0 0 0 0 0 0 0 1778027.336 0 4300385.519 0 1454719.804 0 1356140.227 1348472.692 1239193.947 0 0 0 0 - - - - - 990.9442 60.6 4 991.1117_61.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1394654.181 6690563.334 0 0 0 1704901.363 0 0 0 1468082.382 1256103.187 1243751.576 0 1076693.005 1496185.123 3272595.214 0 0 1440472.779 1125316.202 0 0 0 1079870.49 1031402.595 1948770.262 0 1151117.187 0 1168907.729 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1376307.084 0 0 2416375.344 1563154.801 1236741.159 992143.5359 1058321.987 0 1350905.991 1269253.407 1325850.957 0 0 1728455.565 0 0 1161253.344 0 0 0 2816192.133 1522017.311 1033594.461 1474354.76 955605.2372 2205332.303 865815.7952 1762146.875 1185196.321 1399763.916 1838523.823 0 0 0 0 0 0 0 0 657015.4577 0 0 1957109.212 1644965.177 4246645.862 1097473.36 1271086.989 0 0 0 1063172.857 0 1843635.034 4151572.889 0 0 1021346.368 0 2156704.51 0 0 0 1185778.754 0 3058444.19 1513744.647 1386485.66 1495162 0 0 1240324.816 1915842.805 1149569.74 1459959.918 1473812.261 1217505.087 894486.5069 0 0 0 0 0 - - - - - 991.1117 61.2 4 991.1406_51.4 0 3120971.582 2578112.404 2860494.988 0 0 0 0 2467941.026 4242626.78 0 0 0 0 0 0 0 0 0 0 3351848.493 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5878529.093 0 0 2288704.237 2624836.115 4139784.828 2291942.7 1519879.992 1859568.979 0 0 0 0 3343464.259 0 0 2891111.741 0 0 0 0 0 0 4241844.378 0 0 0 0 0 0 0 0 0 0 0 0 0 5241030.751 0 0 3739928.065 0 0 0 0 0 0 0 0 0 0 2669444.174 0 1461065.149 2279342.349 5467517.256 2022708.307 0 0 0 2600041.42 0 0 0 0 0 0 0 0 0 0 0 3764057.767 0 0 0 0 0 0 0 0 4186794.131 3038907.497 0 0 3004508.907 0 0 0 0 2508522.327 0 0 0 0 0 0 0 0 1168067.194 0 1877765.486 1976809.248 1519663.808 2229347.465 0 0 3685177.164 0 0 0 0 3640838.464 3313039.476 4067443.742 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1497050.045 1899742.475 2255363.849 0 - - - - - 991.1406 51.4 4 991.6685_39.8 0 145197112.6 136149702.4 142866414.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16578458.58 0 0 0 5148618.867 0 7657158.095 0 0 541446190 142864664.4 315253577.3 126423540.5 301699868.6 372037619.7 0 0 0 0 0 0 0 0 0 0 0 0 0 11647969.71 0 0 0 0 0 0 0 0 0 16232159.72 0 0 0 0 0 0 0 0 0 0 0 0 14918949.76 0 0 0 0 0 140156007.3 280166662.3 242801432.2 150421596.3 352465604 340112353.3 0 0 17439239.53 0 0 16531141.24 0 0 18350564.06 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6991169.931 0 0 0 0 0 0 144323255.1 147370583.8 0 190845553 194950719.7 208619895.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222166040.2 235055005.8 217573895.1 284290850.8 C11604 N-tert-Butyloxycarbonyl-deacetyl-leupeptin;N-t-Boc-deacetyl-leupeptin 2M+Na Unique NA 991.6685 39.8 4 992.3054_55.7 0 0 0 0 0 1235835.684 0 2060710.866 3533239.878 3265664.026 0 0 4694205.073 0 0 0 2653826.875 0 0 1639579.956 0 0 1048087.298 0 1253866.621 1260804.505 0 3516705.98 0 0 0 0 0 1534162.193 931472.9912 0 1532455.916 0 2067474.673 0 1451396.111 7178690.931 0 0 1498331.715 1998425.806 0 0 0 0 0 0 2236720.019 1147175.371 0 1466410.251 1829421.066 0 0 8716688.532 2923299.694 2005760.598 1199328.323 2653842.584 0 0 1473783.187 0 0 1907242.241 0 2938992.735 584088.8864 5076451.307 0 0 0 0 0 5757655.755 0 390435.6923 4653896.603 0 0 0 1576456.66 1751354.243 2301638.556 0 0 0 1964087.483 1221340.857 0 0 0 0 0 0 0 1188581.002 0 0 0 0 7138528.024 0 0 0 0 0 4119504.664 0 0 0 0 0 0 0 650888.1896 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2119011.687 2365673.945 0 0 0 0 4620347.293 0 0 0 0 0 0 0 0 0 0 0 1067024.811 0 0 0 741982.7176 8095354.334 0 0 0 0 5761488.163 7945981.722 0 0 1523009.68 0 0 0 3812451.716 0 0 69101.94217 0 0 0 1744350.595 0 0 1683742.766 0 0 0 0 C05261 3-Oxotetradecanoyl-CoA M+H Unique InChIKey=IQNFBGHLIVBNOU-QSGBVPJFSA-N 992.3054 55.7 3 992.6707_39.7 38842914.94 197945454.7 81299279.39 63521922.33 0 0 0 0 2603475.931 0 0 0 2662392.031 0 0 0 0 0 0 0 0 1702387.651 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1170605.634 0 0 65054450.11 61732148.67 69384141.94 75538323.9 89615232.97 193104459.7 0 0 0 0 0 4999002.962 0 6668629.912 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4856607.708 0 0 0 4945692.971 6445133.739 0 5009877.119 0 0 0 0 0 10014956.45 0 0 0 84136168.51 82690746.12 73918743.64 92234010.94 104499874.9 106025252 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146617541.3 87341037.15 81287496.69 78974659.57 77557162.61 103111632.6 620867.5431 0 0 3988150.428 0 0 0 0 0 0 0 0 0 0 0 0 6231221.002 0 0 0 0 0 0 0 1474155.691 0 3306705.405 0 0 0 0 0 0 0 0 0 0 0 0 69208042.42 72806782.19 166766539.2 42019120.07 - - - - - 992.6707 39.7 4 993.1359_60.6 0 1788920.664 1261522.529 0 1277588.298 906093.5026 0 0 0 1758408.647 0 0 0 894610.6976 0 1943453.069 914617.5253 844286.1813 0 0 2511391.194 909839.6362 675555.3972 571253.0925 1605311.472 1154278.174 0 0 0 993667.459 0 1928266.797 806509.5695 754085.2105 702176.9085 0 0 889874.8771 884756.3762 1729126.897 868889.3578 1048630.154 919541.1006 1329733.953 1626377.782 1161015.837 0 833902.537 1303170.046 2756617.21 2256765.305 2346663.713 758685.0962 699098.0145 646483.4803 508350.0168 612951.15 985664.0047 884518.2537 1555674.199 0 1231059.582 0 1666733.738 875937.5231 701995.6923 451464.6627 958851.789 0 528165.833 808317.3113 1025519.911 1083696.417 997675.7686 839086.9591 826847.7737 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867228.4955 1067048.628 492541.4113 819100.6992 1077517.46 665819.1851 1439286.976 2306866.613 0 0 0 0 0 0 0 219953.5012 1000073.437 1960346.887 1533529.434 1806792.648 1992038.993 3219355.642 1971220.501 0 1055638.807 0 5425113.964 0 978847.4659 0 0 1022980.261 225334.412 936621.0921 0 0 0 1545203.454 0 0 873507.431 452743.9578 0 0 483659.8021 0 734428.3019 1307360.849 0 764799.0763 0 984393.419 561296.531 574156.9375 0 0 0 0 0 0 0 0 0 0 0 2392731.425 0 0 0 1465607.087 0 0 0 271288.8797 2977155.467 2833759.452 0 0 0 0 0 0 781044.6935 0 0 0 0 0 0 0 0 0 1418951.885 0 2167963.413 0 854549.669 0 395543.2688 0 0 0 0 0 0 - - - - - 994.6503 69 4 994.6798_39.7 7096094.557 21182083.91 15028753.16 16378612.25 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20537655.91 12283943.92 10574203.18 9500587.013 10939108.26 24359397.61 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1280194.232 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13800907.07 16587284.16 6317887.009 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996.7033_26.4 0 0 0 0 0 0 1185378.437 3005441.76 3293110.075 2999183.559 2572579.054 3415181.861 6769653.658 3656507.673 4280491.812 3865742.283 2806948.028 3471041.903 3641548.347 2334088.243 2401585.117 2828925.811 0 3647771.386 0 0 2489934.241 8193321.643 1351180.648 0 7695738.687 1283727.812 0 2156090.358 3326047.902 0 2311397.997 1221711.984 1679266.112 2764797.345 5241759.933 2571413.579 2366299.611 1612764.023 0 0 0 0 0 0 0 0 0 0 4544584.642 1679592.249 0 0 3018793.501 2001923.199 2659182.511 0 2817677.121 0 0 3731773.262 2509574.747 3419597.537 4424945.66 0 8406285.391 3597826.625 1138338.246 0 2806479.461 3636103.73 3653878.881 4031287.799 6234731.608 2699837.301 4695368.767 3762177.713 3688208.362 3102987.317 2704694.346 3239858.823 3326836.657 0 1995953.02 1841443.57 3013391.096 2166699.752 0 312408.6904 0 0 0 0 0 0 0 0 2499649.718 3573400.071 1149981.602 1227697.395 3751684.952 6847618.941 6511765.519 4130100.554 0 1439313.637 4344373.191 2564740.731 5139960.505 3298226.158 2512029.248 2794045.324 2752197.558 2092783.918 0 0 3222190.23 2619667.227 2974609.052 3564861.836 2773372.643 3059926.238 4094924.286 3741811.822 2486829.302 2902077.223 7191929.565 4488422.283 2545154.389 1499827.939 1775390.81 1651750.298 2938722.67 3629895.961 0 0 0 0 0 0 0 0 0 0 1217139.141 1289023.454 850284.4799 0 3207853.449 2109759.484 0 0 4317433.441 1418620.925 3204276.818 2493239.401 0 0 6290358.579 3850145.087 5911649.222 0 0 2962302.276 2797444.656 6571783.389 1670247.701 4240271.347 2268473.74 3099880.846 2025682.731 9411015.452 2292466.456 4555576.072 2857532.483 5095148.636 2829739.843 1960185.845 0 0 0 0 0 0 0 - - - - - 996.7033 26.4 4 996.8555_65.8 0 0 0 0 0 3536469.421 0 0 0 0 0 0 0 0 0 0 18509175.85 0 0 9243608.977 1480237.282 2877326.256 502513.018 1283393.737 0 0 0 1992255.121 0 1916548.703 0 0 2371206.634 0 0 4140125.724 2398137.735 6650921.571 0 1850946.68 1648058.731 1985646.172 0 0 1289193.478 0 0 0 0 0 0 0 12326523.35 2625531.602 0 0 0 0 0 1379759.323 0 0 0 1432432.991 2060589.983 0 0 0 1745684.548 2088836.472 14049025.43 2631036.198 4914456.192 1396871.487 1977735.917 3645717.732 0 3836623.744 0 0 1168953.497 987551.9398 0 2082242.007 0 2123307.943 1978483.763 0 0 2781203.992 0 2859611.102 1665812.33 934251.6142 1605830.389 0 0 4043485.817 0 0 0 0 0 0 0 3714039.921 2414911.595 0 0 2180263.791 0 0 0 0 0 0 0 0 4270359.317 0 0 923534.1331 2197900.572 0 0 0 0 0 0 0 2384085.465 0 0 0 1948720.87 2680606.109 1348025.191 1617659.573 1054235.558 1639086.815 2322900.851 1145257.846 0 0 0 0 0 0 167599.3055 2270344.006 0 0 0 242513.2143 1408438.197 0 0 0 0 5426905.271 2885753.065 0 0 0 0 0 0 237176.7076 840966.0617 0 0 0 0 2012972.775 10413240.83 4510870.303 0 4494875.831 0 3127853.935 1814771.635 2359659.745 1217578.571 1905378.153 2054255.91 1292845.103 513447.842 0 0 0 0 - - - - - 996.8555 65.8 4 997.1304_61 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1009498.058 0 4500307.675 0 127566.6495 0 0 0 0 0 1516454.032 0 0 0 0 0 561168.771 611184.3459 56572.74604 0 0 0 0 0 0 0 556121.1919 446546.0943 0 0 3834444.275 0 0 0 0 0 0 0 647950.9451 0 866648.0994 1069519.94 0 926380.5504 1499007.074 613168.2873 507461.6625 735361.22 0 1035041.432 0 773219.4404 0 0 0 964965.6641 757440.4566 899121.1086 627720.1819 0 570775.1769 516487.8241 791470.8753 677596.8981 473031.4878 2600334.829 869007.4965 1078410.296 0 0 0 0 0 0 733968.0651 38094.22889 0 270580.9983 435474.752 4989632.341 0 973205.5496 1820904.261 0 0 0 1310274.57 0 0 0 0 0 0 0 357277.6226 55851.19368 808680.8242 659627.8335 613231.7404 526615.0588 1018738.962 898868.0097 1031882.669 706683.1173 718948.2623 907739.2246 4011694.354 167200.0407 1383343.256 962248.2884 698163.1657 1185366.96 1092639.912 1964374.723 1044035.84 968111.8282 0 0 0 0 0 0 1244862.113 228352.9855 654497.2677 1468799.121 0 0 4441706.764 420943.8553 2709146.033 1032870.795 0 637970.4818 1189145.235 2150243.088 1029749.298 403276.4396 0 118833.9471 1385727.063 254938.3819 469404.4248 1594688.859 1181249.404 570070.2729 1334276.39 646223.7937 1082136.262 508381.116 1003560.8 4428740.963 0 598588.9632 1044539.653 1019636.544 900398.4792 468200.5902 1164846.988 561460.8398 947927.0623 0 0 0 0 - - - - - 997.1304 61 4 997.7049_26.4 0 0 0 0 0 0 0 0 0 0 0 0 2573488.815 1408845.333 1484036.027 0 0 0 0 0 0 0 0 0 0 0 0 2710454.198 0 0 2450599.74 0 0 1634125.71 0 0 14087456.15 0 0 0 1429498.797 0 0 0 0 0 0 0 0 0 0 0 0 0 2269294.871 0 0 0 948627.4198 0 2390104.259 0 0 0 0 0 0 0 7232696.289 0 5165796.323 0 0 0 0 0 0 0 656950.3032 0 0 0 2506233.967 0 3102528.936 0 0 10003894.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1798507.039 0 0 2350550.399 2002117.891 1888670.949 0 0 0 0 2199022.596 4051253.461 0 0 0 6982773.438 0 0 0 0 0 0 0 0 658841.5127 0 2434678.354 0 0 7004553.145 2578374.742 0 0 0 0 832586.4444 1560869.603 0 0 0 0 0 0 0 0 0 0 0 220726.3893 0 1850377.749 0 0 0 0 4139346.951 0 0 0 0 0 9182130.156 4379606.267 1635042.526 0 0 2774000.769 0 2894724.309 770490.2113 1563912.388 0 918789.3282 1179513.689 4401655.729 0 2754456.054 578245.9646 2620931.366 1766806.371 0 0 0 3459127.504 0 0 0 0 - - - - - 997.7049 26.4 4 998.2889_31.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 899108.4427 0 729919.1579 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 750545.2458 2782228.604 0 0 0 713000.2579 0 0 0 1474269.547 0 0 0 0 0 0 4537955.249 0 0 0 0 0 0 0 0 0 0 0 1041579.268 1327480.383 0 0 8373569.855 0 2117480.256 0 0 558056.3608 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1821683.364 1537950.702 0 0 0 0 0 0 0 0 0 0 0 0 0 888290.1925 0 0 0 0 0 0 1716974.262 1831706.809 1818843.859 664148.7715 0 0 0 642590.7728 0 0 2259756.037 2672975.95 898969.6866 0 0 0 2173687.426 0 0 0 0 0 0 0 0 2719882.328 1392427.54 0 0 0 0 10171329.86 0 0 0 0 0 0 0 0 0 0 1079892.921 0 318119.039 0 0 1927398.748 1777680.564 C05273;C06736;C06737;C16331 trans-Tetradec-2-enoyl-CoA;(2E)-Tetradecenoyl-CoA;(E)-11-Tetradecenoyl-CoA;(11E)-Tetradecenoyl-CoA;(Z)-11-Tetradecenoyl-CoA;(11Z)-Tetradecenoyl-CoA;OPC6-CoA M+Na;M+Na;M+Na;M+H-H2O Multiple InChIKey=MBCVYCOKMMMWLX-IKUURZALSA-N;NA;NA;InChIKey=VWFUYQVGVAEVNH-ZAPFENOOSA-N 998.2889 31.5 4;4;4;4 998.7757_65.5 4334274.901 4353233.631 0 0 5355385.678 4530062.926 7436480.836 4988098.414 6352770.123 3676991.81 7505819.614 10492140.96 9264687.169 9317781.222 8323607.102 12001887.79 9020104.449 10022836.42 11854648.01 10169225.81 5992004.583 12041823.28 5415035.458 6963844.935 5081587.784 6947880.345 9813996.525 5725361.679 9971508.966 12624309.64 9863017.074 9136583.314 6685369.281 11193191.28 6107525.435 9136580.819 8377400.246 9942653.787 972374.8514 7877532.578 9262971.418 8677832.202 8019789.502 9180917.994 7770387.083 7346036.455 2225342.784 2844291.331 2144927.745 2875739.149 2361999.629 1301828.537 6364268.932 4877875.43 12193821.32 11106572.55 7720976.488 11860098.26 7737428.086 9744741.558 8666372.737 9762174.384 11033277.42 7333100.983 9339941.329 5967199.353 6455884.854 5080694.914 7686649.38 8641171.048 10090377.31 9663423.996 2841589.179 4681295.324 10132367.06 8357798.257 8658547.525 7373765.917 7398512.938 9360336.944 8531195.801 8165204.916 7884149.832 4556704.963 10244375.04 6331673.383 10376724.87 8594666.35 10430891.89 7488280.071 10340729.67 5530590.824 3110539.215 2061358.847 2212890.876 2616845.89 1590388.882 1366328.675 2586681.808 2677342.273 2608312.684 3470467.924 4589697.239 9249752.417 8858724.796 5066600.238 8942222.424 6385097.953 11229890.14 8437029.734 11238411.19 10590087.07 7272103.134 7942771.004 10048101.39 9059906.256 11681227.89 10935707.01 7835410.248 9400723.705 3451963.87 5426700.053 7368929.876 7191723.975 6205317.983 8128586.372 9260065.747 10748251.48 6204627.736 9382551.026 10735457.37 8832274.72 11826220.86 5371915.732 6097189.357 8251083.835 2933093.635 7817128.967 5837286.417 10150907.49 4120860.002 7499163.467 2620812.667 2544564.201 2645199.311 2367360.628 2912046.425 3837897.952 3305620.845 3834166.468 8227882.859 4102365.59 6426779.971 8185673.989 6325298.72 4300100.376 12994607.55 12097570.48 11282768.66 6657572.632 10317866.5 8891754.403 4339644.767 6822278.776 13460429.16 6472844.031 7304316.14 7035845.721 3283698.242 9483724.916 9920711.749 8424005.553 9455201.006 8059398.173 10375256.56 10106269.21 10095861.56 4236892.595 12743122.39 6524084.825 9852924.727 5239162.362 7575394.356 3895024.915 10881268.18 3591768.666 5303205.779 3560660.488 2776062.762 2506845.832 4657214.486 - - - - - 998.7757 65.5 4 998.8978_60.1 0 0 0 0 0 0 795131.2681 903903.8636 0 0 0 0 0 0 478201.0124 718933.9665 747236.184 1170026.852 0 0 0 1008950.097 1624771.3 819375.9671 1494103.381 0 0 0 0 0 0 0 751618.5126 0 963776.7986 0 0 781641.1126 1221658.271 580914.6431 890685.252 0 0 7126073.541 0 1327783.653 0 0 0 0 0 0 1251159.84 1374008.025 985002.0602 668268.6786 1151010.367 998597.2901 1552697.424 0 0 0 1128626.799 855694.9926 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2363025.624 0 0 0 0 534803.7213 0 0 0 0 0 0 0 145955.2139 0 1402692.343 0 0 0 0 729487.5204 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 504181.9834 104504.9301 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 759298.5195 0 0 0 0 0 0 0 0 0 0 5503272.013 0 0 0 0 0 0 420028.6432 0 0 0 0 0 0 940575.8759 0 0 0 631615.571 0 0 0 474707.8055 0 1153280.892 1157878.793 0 0 0 0 0 - - - - - 998.8978 60.1 4 999.2784_65.5 1585604.746 0 1218156.899 0 2334922.088 1870762.669 2839798.716 3034459.253 2418914.312 2445872.121 2825813.939 2830804.478 2582240.435 2893382.257 2509453.072 2784270.349 2715444.223 3279279.677 2901768.551 2766555.7 2223974.232 4047220.524 1726094.075 2891511.197 1681223.324 1498603.01 2733187.045 2319573.62 2906819.108 3211817.242 2378340.821 3075167.752 2684904.071 2643464.459 3063000.142 2751434.786 2212691.252 2916358.142 2202617.084 2520333.749 3231770.142 2726756.056 2623757.622 2729464.385 1803668.785 2303831.832 0 0 0 0 0 0 1861329.047 1694431.959 2628778.652 3093074.028 2751797.094 2594790.84 3252117.139 2756975.472 3306640.112 0 3176760.026 2374693.197 3825150.842 2363167.833 5176256.011 2040464.553 2921591.335 3924653.669 2163815.846 3231725.073 1831605.739 1062043.582 3353564.364 2593168.751 2579022.572 2529749.351 2711663.803 2540217.748 3426594.456 3053305.387 3557785.9 2695786.486 3617637.95 2649556.798 3404986.256 3213443.831 1340198.366 3062572.685 2372768.328 1746337.056 1552230.846 0 0 0 0 0 0 4616676.953 1044402.92 0 2595327.676 2275521.124 2730130.113 3315412.544 2599231.597 3178565.133 4120070.534 1932476.631 4456230.296 2849721.384 1460337.946 3088616.551 2243701.838 2739248.477 2798865.106 3482749.855 2664544.407 3869222.295 2937148.519 2502131.53 1955604.01 3216561.898 2842418.971 2207021.297 3132109.431 2101161.317 3264807.226 2267230.227 1608096.2 1661838.081 2320465.361 2473441.348 2167476.651 3445985.953 2382680.875 3071227.472 3755920.163 2889213.82 728727.1196 1184359.693 0 0 233297.6245 0 3330715.659 1646840.728 1790561.455 0 2775119.288 2179726.436 1976357.808 2949596.819 6193124.617 2930544.892 2656403.413 2411240.925 3056904.457 2329347.858 2754670.868 3379070.937 2209291.439 2592341.4 3281784.002 2544436.069 3075335.722 1282757.844 1432935.024 3212604.728 4071506.989 2536033.789 0 3641348.485 2961272.793 3561387.046 2404153.668 2346462.411 1825671.523 0 1905521.742 2003365.111 3280575.805 2585527.288 2271943.607 1848531.943 2036064.869 2502302.973 0 0 1830879.212 C00748 Siroheme M+2ACN+H Unique NA 999.2784 65.5 4 999.776_65.5 4445300.619 2905505.494 2823025.825 2955004.674 2548474.558 3950961.225 5765875.622 5839333.5 7170698.077 8200066.825 7988210.122 6501631.992 6296582.895 5798964.584 4930344.38 6158221.896 6805850.757 3324870.247 9209870.543 6242473.412 4774695.992 9722587.066 2744138.46 6924253.781 4562156.246 4509773.907 6605180.635 5019290.602 7714110.882 7652230.967 7967967.988 7228701.685 7588513.871 6363884.637 6803750.049 5978910.847 6219704.176 7171352.36 4815123.991 4237840.71 8601902.547 8372641.854 8542574.117 7205709.25 2665177.634 3615254.037 1372136.597 0 297712.1968 2085291.537 1138259.889 1725805.33 2971106.183 4526411.309 6995479.642 4659837.714 4019997.899 7995788.435 9277127.009 4786464.005 10115206.91 6592977.524 8666131.248 7065248.419 10482813.29 6380858.752 4876119.037 6832449.886 6272196.013 6352195.332 7071192.684 5313256.654 3265765.604 3506760.718 6888031.78 6782499.267 7249135.691 6094027.294 5397930.691 5452808.595 9512317.89 6104375.807 8239014.767 5169498.042 5571754.946 7614370.824 7797710.122 5314883.31 3138176.363 6588612.599 8448230.942 4702881.439 1747118.426 3792521.486 989385.3664 845156.7889 1453785.778 1559923.509 2528934.742 2912623.9 1711674.689 3999361.375 3835177.008 3606256.004 4816128.338 5564512.256 4764046.318 6876635.725 8734776.2 4598377.554 7717285.274 6085444.19 6438720.989 6882789.615 6064461.371 8091812.111 5834982.01 8287202.976 4766251.385 10052581.65 3616813.876 1740555.154 5134302.098 5627251.586 7985106.078 7537190.801 5004537.345 9767074.185 9034076.87 5231055.773 7043656.302 6025025.767 8951026.526 6126598.263 6588688.775 5037323.919 5880685.293 5280537.364 7709089.998 5261686.144 2992562.957 3369670.744 2587933.01 1157514.348 1955172.097 1215574.528 3225790.691 2572787.295 2985924.675 2066083.252 5205406.766 2580119.158 3575542.702 4489865.931 6381890.372 7051212.363 5590786.989 8207328.655 3817554.026 7443997.202 5540292.301 8182522.264 7681608.965 9048182.571 7529457.563 5826939.617 9395997.933 4715600.762 3297139.07 9956426.258 6675563.026 2842243.712 6457823.335 3351980.508 9412569.873 7493224.426 6749978.874 6999442.825 6900840.469 5456338.715 6454626.978 6208672.188 9061302.223 6132757.32 6654081.142 2092447.751 4540102.104 3254550.889 2321769.297 2294585.304 2186487.127 - - - - - 999.776 65.5 4 1000.2766_65.4 6924966.48 0 0 0 1527741.503 827506.8061 3495418.943 1719098.885 1806168.892 1826115.815 2720932.807 1804972.352 0 1637931.15 1712568.963 3392353.056 1794862.331 2304027.209 3650444.195 2083890.175 1849219.371 3415296.416 801887.0704 2238603.244 609080.7096 2448967.716 15954133.43 0 3047437.783 0 2684791.4 4578882.474 1812513.014 0 3990948.521 0 1196672.278 2048695.168 0 1392604.085 0 2726169.022 1758561.386 2263352.083 704716.2335 1344707.375 0 0 0 0 0 0 344847.237 0 0 0 2179843.845 2790997.949 3142825.078 0 4098627.83 0 3613542.09 0 3450507.865 12821124.21 3662746.627 9585650.862 0 1224318.772 1480404.98 3937074.953 0 0 2680612.582 2489671.587 0 0 0 0 4085691.033 4171919.87 0 2974611.427 6328094.95 2325205.038 0 2385447.72 0 2915386.903 0 2186844.658 1014812.092 4127344.105 0 0 0 0 0 0 0 0 0 1006169.794 3380395.598 1425093.393 980510.8694 1880444.851 2009201.202 0 0 13326655.58 882424.3408 0 2244776.643 1433940.83 0 1368075.615 14058654.35 0 0 270840.5223 4746038.556 2279327.53 0 1305922.044 2371469.238 1777208.95 1971066.014 0 2865619.314 2021726.222 2785742.596 1246196.447 3995327.288 2549257.054 1912643.234 812663.8132 0 3231374.363 0 1423695.516 0 0 0 0 1964898.542 0 1617090.777 1539643.691 1626807.569 0 2259194.825 1508698.78 0 13433985.53 0 1337866.073 1701534.041 0 1884654.448 2067167.66 2092236.323 1632471.285 0 0 0 0 1338625.53 1308060.391 0 0 0 3202808.713 1401884.292 2134272.343 0 2532591.039 1259546.305 0 2407804.252 1677187.297 2356480.733 1742453.213 1440229.385 1297269.663 1535562.858 0 0 0 1984243.925 C01920;C11945;C11946;C16465 Geranoyl-CoA;cis-Geranyl-CoA;trans-2-Methyl-5-isopropylhexa-25-dienoyl-CoA;cis-2-Methyl-5-isopropylhexa-25-dienoyl-CoA;trans-Geranyl-CoA M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple NA;NA;InChIKey=MPYXOYHSKAAPLW-METJZTKNSA-N;NA 1000.2766 65.4 4;4;4;4 1000.776_65.4 0 0 0 0 2452370.053 0 0 3280738.894 2292885.85 0 3935787.29 0 2099252.648 3059116.785 2597854.136 3254869.745 1419860.876 2049535.328 3843711.077 0 0 4278595.447 1466574.584 5584536.931 0 0 2941575.619 0 2478402.111 4374373.221 3954200.2 2581735.552 1649736.925 3952392.981 2986697.808 2787877.757 2395724.735 3293303.927 0 2069768.413 2536019.377 3479632.141 3920232.247 0 1175780.341 1697541.443 0 0 0 0 0 0 2860810.439 2259636.659 1902918.75 2481509.405 2102994.302 2708449.454 2677680.458 0 0 3589391.649 2996107.106 2274175.195 2287741.333 0 2228576.515 2555066.233 2036219.233 1672227.644 2110782.557 2825912.8 0 0 3481805.141 2929141.753 2042010.945 1331845.113 2105184.943 2380561.823 2499882.696 2714419.289 10595713.24 2495085.796 2084155.796 2248904.976 0 2789295.102 1903343.668 3057966.29 2529276.431 0 0 0 0 0 4910635.046 0 0 0 2348073.293 0 3663878.604 2119017.859 2243566.358 3594587.247 2076076.092 3622466.2 2128287.311 0 3659815.423 3165131.536 4994005.275 2625841.177 2306119.888 2899929.592 2503646.894 3557541.628 1861094.014 0 0 0 2447503.812 3185897.361 2131473.331 2973346.315 0 1786135.857 2988228.795 1899803.605 2576590.652 2723072.94 3056892.824 1703220.333 2754660.625 0 2461600.212 1715793.223 2694724.68 3859413.16 959612.1002 1791049.132 0 0 0 0 0 0 3935864.44 1668691.244 2903976.564 1400660.69 1988064.868 2506321.991 1375176.932 2041258.511 9848689.704 0 0 3192208.324 3698786.022 0 2506704.973 0 0 0 2196713.012 1891622.636 1705510.098 2105940.846 2677032.049 2273349.483 0 5097288.08 2065542.714 2308840.491 0 2989345.316 2782010.161 0 1761680.095 3009052.121 2139545.4 3890934.737 2566757.537 2381778.961 1995503.673 2541373.993 1292654.229 0 0 - - - - - 1000.776 65.4 4 1000.8961_60.1 0 0 0 0 4382089.84 0 678985.3285 1009691.788 0 0 0 0 501185.8311 0 558851.7279 0 947414.706 765682.2155 0 0 0 1373765.658 606905.7495 679767.8576 0 0 0 0 946241.2947 0 0 0 423223.897 667293.7462 3071409.345 0 0 0 0 903566.7595 749307.6973 618281.2603 955470.0902 0 0 0 0 0 0 0 0 0 455454.8424 401365.4824 1581742.296 621165.1951 729010.9693 773787.8455 1118920.152 0 1599136.964 0 754598.4698 540206.8766 0 0 0 0 0 2365683.157 0 579535.9731 0 1053134.363 0 0 550442.2101 0 0 0 0 0 3991458.452 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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0 752775.5212 822759.9812 1391365.552 878728.4512 0 404372.3764 0 0 1501197.797 905863.2196 1854077.198 630096.2652 0 8338510.174 850102.9508 873381.8657 0 308737.8596 681697.2697 516598.5859 0 0 0 0 - - - - - 1001.1521 60.9 4 1001.5999_25 0 0 0 0 691777.5356 905180.5008 802270.9921 1419572.797 1732437.759 2004491.197 1771398.567 1383975.975 2231653.028 2192380.612 1445647.42 1132265.265 1560432.559 964270.8777 2011227.633 990431.2542 1065860.006 627924.166 1341125.301 868154.7142 721903.7317 573205.6569 1643669.109 1060320.22 1258655.187 0 1510523.818 1412392.002 818593.3297 1642181.453 1647767.456 0 0 0 1012961.92 1267505.725 0 0 579263.6383 1347824.095 681294.8979 517052.2806 0 0 0 0 0 0 416761.2098 395986.3901 2293605.932 2084506.154 1025694.329 1941330.835 360151.8547 608083.0934 2026113.661 1825229.28 1036084.901 1356417.909 468291.7311 0 415707.8728 3411868.856 0 1335335.888 0 0 855148.5828 593784.531 1603137.204 2853540.438 2085909.901 0 1701600.238 1089714.982 798274.1809 0 0 0 0 0 0 2652515.102 2189468.367 0 0 0 520222.7207 396179.7741 0 0 0 0 0 0 589264.5756 486756.6652 809802.444 0 1065509.513 0 0 0 0 0 0 1127430.634 0 1272134.752 1041503.5 878173.2551 0 1039515.409 3403212.521 0 840029.341 944678.2723 2960202.183 530439.9934 2542818.588 1537338.094 1814113.223 0 0 0 1368254.475 2474624.978 0 0 1302310.987 0 1335659.4 740121.2415 3167847.27 0 563764.6077 557673.797 0 0 0 0 0 0 676866.8366 661374.6221 1899744.736 0 1446004.909 2791009.092 0 2532210.102 0 0 1534871.022 2919150.202 2991932.122 0 904440.3694 1450424.14 0 2252442.233 0 954357.2465 865836.3585 0 0 0 0 0 0 0 0 0 0 2245617.873 0 0 0 1325303.611 1758115.208 519047.2003 920059.1094 0 0 0 709109.3641 C11758;C15687 Mupirocin;Borrelidin 2M+H;2M+Na Multiple InChIKey=MINDHVHHQZYEEK-HBBNESRFSA-N;NA 1001.5999 25 4;4 1001.6917_39.5 0 11386295.23 6345784.31 9501420.78 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7322396.962 9404791.417 4545760.924 9634113.458 10938590.02 8176075.779 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11824164.89 2932832.533 4835635.156 4621850.648 7579603.063 7775367.659 0 0 0 0 0 0 0 9410169.11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4838866.561 6988161.329 3971344.98 9033888.334 5449683.803 8532232.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6157342.396 5255910.856 12177333.65 1848707.01 - - - - - 1001.6917 39.5 4 1002.0832_51.3 0 2789674.653 1564460.828 1189960.679 3977358.811 0 0 0 0 3246262.969 0 0 0 0 0 0 0 0 0 0 0 0 0 333159.3962 0 0 0 0 0 0 0 0 0 603431.5961 0 5320574.637 0 0 0 0 0 0 0 0 0 0 1687470.544 1593860.839 2429423.539 1982219.54 1080265.547 1531617.428 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2255028.928 0 0 1118076.861 1657742.188 1388986.218 1123785.928 1223481.766 1250029.621 0 0 0 0 0 0 0 0 0 0 0 0 2119421.834 0 0 0 0 0 5829925.256 0 0 0 0 1549734.684 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 893017.6532 3231529.65 1903966.44 2210281.789 1056710.127 1865438.332 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1363772.334 828050.1484 1502846.676 3244367.848 - - - - - 1002.0832 51.3 4 1002.6023_24.7 0 0 0 0 231208.114 271482.6378 1714408.565 387766.6121 0 779189.3806 0 521385.5153 0 754009.8256 0 0 486903.1843 509029.0583 0 0 592699.5453 0 914632.1625 0 267045.4033 343898.206 633097.9818 0 961517.9876 0 0 0 330965.7001 1330972.985 0 0 652127.0748 0 0 0 0 0 0 759106.8226 281463.6182 205734.7325 0 0 0 0 0 0 208268.0147 214891.5216 0 444550.3742 330438.5387 0 0 0 0 0 0 0 0 0 2554606.597 1039855.446 0 0 0 0 908578.0109 237521.0156 2480456.434 0 0 0 0 337808.1782 0 0 0 0 0 0 0 756009.6497 0 0 0 0 279220.3393 209137.1558 0 0 0 0 0 0 307921.6239 262617.6178 438190.5843 0 238502.3773 0 0 0 0 0 0 357709.1638 0 0 0 544013.806 0 0 0 0 446523.0016 328585.5153 0 0 0 1985626.21 2376821.698 0 0 0 0 0 0 0 0 0 0 0 0 0 302843.5449 254521.1451 0 0 0 0 0 0 160888.7903 104093.247 0 0 218872.4819 0 0 0 0 0 0 524889.1546 1490282.614 0 0 303932.5146 0 0 0 229910.3007 130114.494 0 0 0 0 0 0 0 0 0 0 298979.2003 2214976.12 0 0 0 0 114032.6835 180795.9146 0 0 0 0 C11987 Megalomicin C1 M+ACN+H Unique NA 1002.6023 24.7 4 1002.6838_67.8 0 0 0 0 2204751.106 2536112.975 1168967.515 3555407.461 0 1594456.058 370476.2903 3353031.032 0 1862657.574 0 0 0 834564.3889 0 269600.2845 0 999011.0983 0 734009.8025 0 0 302361.2491 0 0 0 1155733.736 269987.1312 232227.8081 2190341.065 0 0 0 1630803.931 1016057.764 1152992.936 3203466.488 699108 3906725.287 1363636.706 2312707.074 1936297.568 0 0 0 0 14003475.15 0 714498.9457 0 1538275.254 1282573.149 2178525.966 2359747.218 2648053.618 1715235.997 914190.3325 1629385.855 3119949.505 1470387.339 2257455.57 1886117.498 919416.273 688820.5502 1388530.137 484612.4501 593675.2017 2134330.911 453853.2611 0 1465598.127 1258597.927 2527678.393 1145523.368 2299667.448 625642.3064 2322676.594 2849833.88 928426.9735 2013527.749 1079825.525 0 3027572.029 1337569.981 534615.1062 582614.4316 1110191.08 917156.0939 325490.8701 1471239.998 0 9062202.741 0 0 5631577.078 0 631131.4845 313974.6579 1009169.204 758047.6311 903891.6461 1268122.11 1209457.694 3539302.642 3214232.834 0 792082.2317 970061.1656 2054715.834 0 0 1650644.675 2152735.955 3311721.879 518158.311 1637005.614 324126.6142 345805.6641 1614113.817 751007.7415 0 0 2546253.086 1447916.537 561882.1947 0 756650.7211 0 1304341.435 1400173.384 1841434.394 3082861.961 0 1094325.379 0 0 0 356984.392 0 0 9826484.751 0 0 0 732602.5059 590180.0538 877249.0459 779409.5045 1173293.724 825077.312 2695443.071 1870483.944 0 0 1002794.114 0 0 0 0 9558431.892 5163933.173 0 0 979032.4945 544511.0067 2679682.937 0 1160565.525 0 1740722.505 0 0 0 1519440.503 0 893552.2479 0 0 1195748.559 0 0 0 740640.9315 0 9690343.911 0 0 - - - - - 1002.6838 67.8 4 1002.8324_65.1 0 0 1473855.106 0 1632104.332 900165.6571 725772.571 0 1059945.197 3008108.726 2968628.255 2930530.613 0 2077913.701 0 2869213.657 0 0 1756557.344 2411772.444 2589542.406 0 1856045.775 0 0 2148113.208 0 2514563.372 0 0 0 1771158.342 0 0 0 2921953.033 2134990.15 0 0 0 0 1484947.566 2849044.061 3242749.457 0 0 0 1242106.423 0 0 4667786.721 0 965901.4917 0 0 0 0 0 0 2673104.588 0 1837345.809 0 6623303.867 0 5509058.5 0 2291787.568 0 1391643.945 0 2736962.458 0 884126.3267 806075.876 1978380.394 0 1543522.313 0 0 0 0 0 894477.9386 1013577.872 0 0 0 0 0 0 0 750379.9071 1957739.124 0 0 0 0 1527696.134 5550626.653 1909409.968 896050.7854 1795413.961 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2337131.296 0 0 0 0 0 0 0 0 1456451.014 0 0 0 0 0 0 0 2747290.924 0 0 0 2296362.089 0 1291830.699 0 0 0 0 0 0 0 0 0 510597.9366 0 0 0 1400583.849 0 0 0 0 1773558.113 2384517.625 0 0 0 10976171.18 0 0 0 0 0 0 0 0 2136721.979 0 2174040.188 0 0 0 1612245.334 3810180.329 0 0 1533164.557 0 514388.1636 1107184.446 2520814.64 768710.4056 0 0 - - - - - 1002.8324 65.1 4 1003.7069_39.9 3622176.139 15620482.32 12841230.11 18687801.73 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15572921.3 18308215.27 15550775.62 18270582.81 7634246.886 25070360.04 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5485510.289 12004223.93 18405665.57 14784486 20829400.66 8819638.026 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2114984.815 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15798499.83 18269439.92 13860686.08 9693463.57 21707227.08 12517853.42 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7654246.963 10629827.07 17302808.88 0 - - - - - 1003.7069 39.9 4 1003.7908_65.5 23409138.59 13935691.79 9413938.42 10747779.77 19621025.97 15531498.41 19416553.68 17263238.99 23778778.16 23613809.41 17718798.2 19580895.67 21469347.14 22637397.52 23534607.51 23078045.16 21060715.25 20303308.12 25327241.77 27546303.89 12751708.41 27225063.66 16011140.07 17959152.11 18027325.91 15339678.34 23093131.88 20885499.31 21892872.65 22116645.8 19065321.93 23328808.54 15498508.32 26859163.58 21167786.18 19945077.78 17279469.44 18574284.93 19003935.65 22855740.98 26477542.58 19203855.37 15666596.25 20087273.14 18803821.47 14231394.51 6091080.672 6849472.64 5673811.484 13046225.77 9564101.498 9123736.073 18816592.98 16496841.49 23943021.62 26503191.56 21671558.18 25062583 24406238.43 24534879.49 32805329.08 23289461.37 24836972.15 16331195.52 24261581.77 19720837.72 22902104.24 23581819.69 18620280.61 18115678.22 20235388.53 26697057.27 10778543.09 12059586.62 18141820.9 21475648.9 22911090.63 17794389.76 20538266.07 16898355.6 20219696.22 18788686.81 23608798.27 21595851.23 19342742.38 18663824.32 20332993.6 19439803.23 18340906.64 21454712.15 17223444.85 15445890.26 14097390.74 13984570.61 5913086.58 6666259.175 8696234.818 9338185.168 8523483.963 8195116.114 12329765.24 13696762.82 13841730.99 23326610.63 15223518.35 23173398.9 24007240.59 29145392.38 22541843.48 19641623.74 22658180.15 25648167.25 24505271.13 20231564.1 23064769.75 18429610.7 22753632.47 27855903.09 19385554.98 18995625.8 13845695.85 16758094.74 21997271.85 15851803.42 20915336.26 21975474.92 25029534.42 24880746.42 20958900.15 17728508.41 19092962.54 24376341.91 20588871.09 22062830.43 21126448.99 19959077.45 17533968.25 22693804.33 20893324.35 15795174.66 17950434.35 13133952.27 9814505.941 6920425.903 5600210.206 8014374.38 11684759.08 11330890.94 11167154.34 11055828.15 14400591.93 19448909.34 17207426.21 13701035.63 22955888.01 23218245.11 28761045.05 29915042.49 25343893.32 26637050.37 24968887.4 22126499.39 17060660.1 22775906.96 26585520.24 18225779.7 17979394.24 15619925.63 17061787.37 21713142.99 19849821.65 17850176.52 20889762.04 24084459.8 19306629.87 17408059.88 20128117.09 21492349.33 18197412.21 21484559.37 18107399.09 18474906.54 24567697.87 23423856.01 12247278.48 15676560.05 16087293.3 10448379.82 13905440.11 10201736.16 15362973.5 - - - - - 1003.7908 65.5 4 1004.0784_51.3 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8113918.56 6325845.797 5560784.071 6951015.63 8003713.205 6172706.864 7405459.967 5585191.393 6963808.508 5945142.825 6401811.056 5407524.379 3431160.655 3406380.232 4017722.553 4694054.532 3539992.799 3040081.39 4814835.408 4589808.89 8348846.161 6423116.66 8353408.955 6639391.184 8891375.445 5446280.452 7961415.859 5296969.536 8882479.466 7216179.862 9130173.519 7439515.951 6405751.066 8471963.302 8194895.916 9304547.647 7161133.826 8438583.196 4844010.586 7302050.964 5556141.517 6845504.615 7223551.066 7861122.821 9054617.979 7284200.292 7468905.01 5692742.593 5350804.628 6555520.148 6512417.546 7265660.449 5204253.545 6543354.097 7157061.351 5696862.947 7447333.789 7165915.044 5039285.285 5528068.245 4038012.83 3507270.063 4189851.874 3969023.661 5154078.153 5022178.349 5546627.003 4212635.451 7181519.01 5587501.093 6802256.231 6990072.4 6660795.223 9102585.374 8366782.094 8135402.577 7249510.526 7723921.334 6043838.261 6603321.186 5275453.124 7384415.766 8388688.188 7393264.892 6844349.756 5130232.031 5883846.953 7901567.162 7635511.349 8212351.192 4676217.633 5973788.682 8914249.465 7170108.336 5972448.504 8988056.033 6890490.713 6759858.525 7030425.589 6678698.971 7885976.509 6464946.884 6295505.054 6014384.133 4713576.608 4451384.983 4954279.712 3719990.011 6953842.302 - - - - - 1004.2928 65.6 4 1004.681_67 0 0 0 0 0 1134973.924 851608.9535 0 1944749.202 0 0 0 0 986962.9056 0 1034326.605 0 0 1581141.525 0 0 0 0 0 1253451.17 1503609.501 1202539.268 0 0 0 0 0 1015417.35 1705846.233 1049163.035 0 0 0 0 0 0 1726923.725 0 0 789397.6972 1034307.338 0 0 0 0 0 0 0 0 0 550990.0789 1389423.767 1503867.419 0 1249663.161 977456.7574 0 0 0 2565683.771 1768309.344 1439130.126 1551599.014 1668870.838 736653.1748 1432336.711 2868063.654 1334944.288 186016.697 2637640.779 2449043.339 2789319.677 2386215.536 1767578.831 1248807.739 2943429.054 1562207.781 2561828.528 3692771.299 3197848.074 1804266.896 2670038.84 4046582.086 3201026.796 1356307.683 1343366.954 1387546.914 0 368229.2942 0 0 0 0 0 0 197102.4936 0 3231959.463 1554355.975 1014105.694 2791016.384 2570562.789 2394354.813 1393504.79 0 3846298.498 1840295.285 2318947.02 0 1637205.234 2740784.926 2115454.52 2688469.813 2117171.247 2193892.95 674267.8398 804657.384 2707720.366 2596733.711 2740284.703 1047429.704 1326849.812 2340422.213 3267621.085 2021411.751 1525339.71 2969905.28 1734705.077 1959342.644 1097407.938 1422325.873 1794161.559 1121789.994 1043134.776 1179649.313 368507.81 0 0 0 0 0 0 0 750573.8921 828242.155 2110294.392 1765187.456 1454994.259 2222460.547 1468767.565 2765866.662 0 0 1067277.333 3321659.586 1895116.067 2527799.865 0 4117070.78 0 636475.5183 1378422.806 468777.9947 610985.0124 1738303.639 2070455.333 2681011.321 1647196.151 1937244.758 2894583.249 2851758.728 1008724.369 989369.5562 1024061.95 1547549.569 1454702.3 1169557.539 3620963.765 1684368.756 2832231.094 1193859.766 525611.4123 0 0 0 0 C04150 beta-D-Mannosylphosphodecaprenol M+ACN+Na Unique NA 1004.681 67 4 1004.7105_39.7 4196289.589 7829560.745 5317558.474 7005480.156 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5905750.174 6988639.08 8295817.819 3447041.142 10044158.82 9280195.035 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9896082.826 5176421.18 5957706.349 7508309.195 7526783.86 6272176.861 0 0 1930596.188 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6622850.273 6100124.7 3386130.947 5943611.029 5414439.074 5697880.544 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8662714.99 6264442.935 4599937.403 3846784.17 - - - - - 1004.7105 39.7 4 1004.7918_65.5 5152821.724 5413128.822 4333007.573 5826321.222 7383647.594 3233959.753 8762860.46 5078817.524 6671176.902 7520542.131 10289431.36 8718792.356 7718317.243 10395309.09 12189533.44 10619856.48 10673616.38 10258956.91 12500206.94 11761094.98 9166388.064 9880734.846 8389611.968 6769739.609 5751895.667 6096954.813 11537155.28 9893733.466 9111981.799 9967499.323 6463363.311 11134317.71 4426407.7 9959232.261 7352326.765 8835361.922 9537288.444 9389178.037 9253305.549 6315360.576 8891945.625 11394026.11 8263884.297 10836280.48 8981280.558 7363806.98 3748386.654 2318636.041 2053995.736 2749316.848 4891797.459 3054617.772 8158065.698 5467908.54 13598782.53 7413713.348 5018943.024 6577869.559 10347830.45 9191277.779 14146057.13 11085778.39 10799301.22 10112738.58 10926616.12 10219501.03 9355662.974 9146046.45 6200015.033 6834782.402 10078875.84 7823956.517 7092874.943 6526414.444 5439531.343 9306804.025 7827554.43 10444484.21 6758514.433 8703975.522 12324999.28 9766003.881 11520328.19 6066937.711 9589482.154 9803509.397 8999845.405 8306651.389 6251342.108 8432327.308 9324336.98 10620882.36 6155050.481 7894447.505 3100317.891 4870847.215 3632046.989 3896968.92 5043731.522 3772183.703 9397677.371 2659115.329 7102079.783 7992354.598 5602739.633 7024919.499 6010989.421 12694339.6 7951459.84 5065587.73 9976248.407 9469777.637 10053723.87 10332495.55 9227399.82 11754577.7 12453970.17 6242381.845 6832944.704 11518346.16 6617934.199 7056026.6 11225985.09 9667295.192 9362054.583 10678495.01 14119755.87 11670362.43 7935333.226 10343260.39 9667419.06 11478870.38 9925803.063 10183205.41 8422563.473 11882622.71 6510712.124 6257855.741 7936162.111 6046390.966 6139060.587 4399996.841 3880305.544 3256842.934 1257748.082 4682897.685 3042962.568 7366420.272 7463569.858 7118803.365 5321180.377 7964083.733 8729785.713 7513191.44 8672387.609 10711472.97 9008648.729 12273932.24 8291141.247 7989223.851 13447352.57 10323933.93 7348492.863 6715556.693 5851090.23 7551261.935 12593595.96 6666810.703 4164057.998 7001789.613 9758557.205 11953920.53 10323781.96 9403763.788 9971875.195 6169228.659 7506752.389 11623026.1 12240556.52 4474710.4 10244302.52 9991859.218 14263737.3 7553021.333 4129883.791 6904640.028 9339466.247 2968004.094 5417742.252 3060826.876 3742810.732 C19190 Trehalose-66-dibehenate M+NH4 Unique NA 1004.7918 65.5 4 1005.2919_65.4 2696760.68 11002166.37 0 1606348.754 2006666.442 1740708.324 4015972.562 2919450.663 3280890.043 2560613.326 4027321.017 3830181.75 2387420.54 2329394.586 3651865.236 3418612.15 1138815.294 3680666.338 2765187.289 1735185.415 2696841.036 2485959.967 2560487.299 2480308.43 2178584.8 2171160.22 3367941.692 3287336.183 3451609.126 0 3082487.332 2747196.717 2093419.212 3236799.845 1133891.589 1460077.078 2494333.214 3724823.596 2224967.466 1740906.324 2940897.714 2692000 2666603.347 4349866.48 2967129.726 1757137.15 5309840.977 534215.8736 0 0 7214986.29 5834243.536 0 3295587.602 3271503.893 4587901.921 2764608.799 4512808.822 3194662.343 3760568.56 3602934.62 3589994.19 4186247.433 3586474.56 5718519.6 3002819.672 2926139.862 2643305.107 0 2892975.657 2960394.931 1662226.074 1890114.176 0 3278934.222 3527709.59 3518746.858 3244407.027 3427103.975 3109084.438 2382995.98 4313798.208 2905313.101 2524669.545 4626018.99 2094556.382 3454275.513 2678957.698 3353129.778 3618686.621 2329457.77 2658875.888 0 1429508.479 0 0 0 0 0 0 1368878.374 0 1272022.645 1289603.376 3926195.854 2776814.713 3083317.622 4395005.086 2218898.827 2168833.529 2696799.631 2362579.731 3416556.838 4744806.209 2932553.014 2244388.249 1524012.955 3306597.458 3267003.324 3283680.698 1110932.38 1961256.652 3425739.32 2101192.201 2994088.448 3272152.829 1072459.215 3468404.034 2756780.704 2595704.547 2109751.372 3226042.399 3477030.866 1748234.29 2770555.212 3189868.381 1497297.287 3758742.378 2850928.973 2505101.266 3300143.335 2169016.656 0 0 5754261.99 1597094.845 0 0 1917871.107 2186904.735 1679174.483 1630088.345 1647885.34 2564171.538 2254049.177 2872313.21 2326699.585 3107978.341 2525067.945 2919127.026 2509125.621 4401023.003 2674866.389 0 2986365.125 2472231.572 9193630.72 1783231.892 2085326.526 2875336.079 1971026.19 4227425.036 2093062.806 2033055.799 2264595.978 2168492.298 2389280.189 2464532.662 1872836.852 3178614.954 2626318.079 2168725.14 2827414.06 2218381.19 2035787.964 1795733.603 2190152.286 1873935.225 1430313.287 0 1528062.534 C05263 3-Oxododecanoyl-CoA M+ACN+H Unique InChIKey=HQANBZHVWIDNQZ-IIZVUBDFSA-N 1005.2919 65.4 4 1005.6855_39.5 7997915.494 21699376.31 14730937.94 20556287.54 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4133384.982 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14488754.9 17710017.59 18511224.31 18900812.08 22923578.69 23003572 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1863358.67 0 0 9910430.05 0 0 0 0 0 0 0 9827161.542 0 0 7615069.666 0 0 0 0 0 0 0 16331226.43 19526695.56 9224056.54 7483718.975 11462467.45 9302200.959 0 0 0 0 0 0 0 12248011.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17735342.97 0 0 0 0 0 0 0 0 0 13073294.38 18341065.95 20223102.32 11395691.36 20219468.53 10583283.35 0 0 0 8602901.654 0 5063270.073 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21122896.12 14716021.94 19084311.11 3158548.628 - - - - - 1005.6855 39.5 4 1005.842_65.4 0 0 0 0 2668247.308 3977546.184 0 2071185.963 2289879.561 2663409.121 1819389.079 2785057.496 1910257.316 2240595.143 1812264.589 0 0 2638831.76 4241660.341 3206673.424 1882443.198 2934777.905 2338683.52 2299639.94 3371247.217 2907201.068 2299399.416 2708721.357 2578098.579 0 2855359.462 1667721.636 2185574.112 2924829.469 2424647.839 0 2659737.594 3168468.14 2864569.23 0 0 2639422.753 2731233.337 2900596.092 2661910.268 3791658.019 4750620.505 0 0 0 1919364.802 2592200.887 3586384.878 3101106.503 0 0 0 0 3083579.384 0 0 0 5213258.586 0 3226690.304 2969608.769 0 2491936.287 0 0 2216331.076 3182718.619 2141837.108 2426694.225 0 0 2622442.882 0 0 2492552.038 1912540.384 0 2902500.998 2365509.616 2629986.577 0 0 0 2801046.028 3851152.159 3159155.179 3066237.251 2688953.762 2718756.566 1906211.537 1705822.783 0 0 0 906894.5174 0 553193.6848 3012557.139 0 2079765.531 2813997.116 3048760.071 3465044.309 3174718.862 5050051.211 3614806.623 4501263.893 3816422.528 3600287.915 0 3184443.382 0 3654589.237 2606712.485 0 1937168.22 1833833.57 2372884.575 0 0 3816997.092 0 3531069.203 2652736.082 0 0 3168107.143 3358493.791 2894699.934 2975329.939 0 0 2893516.194 3589103.525 3867091.608 3737113.944 1865965.582 0 0 1380685.433 0 0 0 3530227.938 2095052.34 2160555.239 0 0 0 0 0 2924585.896 2551182.139 0 4621899.923 2817662.446 0 0 2756800.141 0 0 0 0 1740428.403 2815911.617 2359348.334 0 0 0 2740382.277 3514514.117 2750440.33 5461072.255 2311775.053 1918152.162 2411179.535 2009568.87 3074343.741 2493679.429 2684346.782 0 2771250.881 0 0 883730.3729 2577269.879 C05800 2-Hexaprenylphenol 2M+H Unique NA 1005.842 65.4 4 1006.0752_51.2 0 12989770.74 7546330.737 8183269.756 0 0 0 0 5993581.08 0 0 886394.4751 0 0 0 0 508794.6769 0 0 0 0 0 43893.98549 471017.9626 0 1805002.127 0 0 0 0 0 0 953173.5292 0 0 0 0 0 0 0 0 0 0 0 0 0 5357542.049 3302422.352 5802910.344 8747876.284 5827139.545 8159476.818 0 0 0 0 791492.2005 521253.0323 210204.7738 0 0 0 0 312284.7034 374524.6552 0 0 0 0 0 1178224.864 901679.8728 0 0 334998.4045 525985.0813 0 0 0 0 0 2060152.366 0 2206235.86 0 1099571.896 3438522.015 0 274176.2573 2272863.967 2945341.153 4823459.375 0 0 5229347.038 5014597.329 2863924.08 3487390.463 8747804.3 0 355100.2214 4826611.391 0 0 845132.083 0 0 0 0 0 0 0 0 861415.4902 480415.5724 0 0 630281.1029 579650.2829 0 0 0 0 435743.1907 0 0 6798539.618 0 0 0 0 502415.7089 0 0 1218648.54 499654.6803 502294.9904 0 0 0 474752.4051 0 0 0 9204998.274 5637267.321 0 1527932.037 0 0 53928.0263 0 0 0 35872.01428 0 0 266511.9322 0 0 0 0 0 10731.70452 0 0 0 0 0 108873.5457 0 0 0 0 0 0 0 0 0 849267.0835 0 536320.3296 267842.5169 3600862.403 3524821.619 0 0 5405458.561 5621186.057 10007210.6 0 - - - - - 1006.0752 51.2 4 1006.692_39.5 0 12250398.17 6628138.681 9633911.787 0 0 0 0 0 0 0 0 0 1089617.792 0 0 0 0 0 0 0 0 0 0 0 2744644.546 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7303606.911 0 7530136.276 9034998.021 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8883534.499 0 0 0 0 0 0 0 6284208.473 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9270123.092 6066825.389 0 5712899.575 7818101.18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1629074.629 0 0 0 0 0 0 0 0 0 6832758.266 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6538000.635 9851516.734 7440399.022 4659525.043 5304004.551 7443573.687 0 0 0 0 0 0 0 0 0 0 0 4842447.379 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5944473.721 0 0 0 0 0 3763659.499 5000159.716 5275294.383 1891248.196 - - - - - 1006.692 39.5 4 1007.8457_64.4 1738503.317 0 0 2254481.49 3773643.856 11521270.69 1220478.281 0 1569189.687 1635609.617 1877194.882 1745559.495 3918828.792 1894809.714 10646875.22 0 0 0 0 628783.4244 2089248.24 0 1125078.872 1576164.174 0 0 0 2315294.519 3037029.357 2769397.272 0 2746951.336 0 0 0 1873612.871 2427715.084 0 10345702.43 0 0 0 1173804.3 0 466526.9157 259912.8966 0 1926729.942 0 0 0 0 1088462.391 1820582.992 0 1761916.663 1439557.878 0 0 3065348.087 0 0 0 0 0 2455947.751 3463545.189 2485281.616 0 0 0 0 2900481.488 637651.6959 2889324.225 1415078.744 0 0 0 0 0 7011836.157 0 0 4139461.686 0 0 0 671572.8041 0 4215603.401 0 1373361.582 890178.1293 0 0 0 0 0 0 770875.2416 672300.2936 1654205.058 0 7978552.73 0 0 0 0 0 0 2881056.14 0 0 0 0 0 0 2495178.044 0 1245820.965 953972.4488 2517717.169 0 0 2022152.621 0 0 0 0 1859305.291 0 0 0 0 805900.7617 1800205.747 0 4505496.576 0 1074250.111 3226743.237 3315847.241 0 0 0 0 0 3092961.934 979330.4277 0 5022718.394 1489879.087 1079604.293 1885652.141 0 0 0 2977122.292 0 0 0 1169104.722 0 0 0 0 1333508.628 1028617.412 4168936.465 0 2243494.984 0 6791928.986 1118839.448 0 0 3276515.152 0 2505123.929 1150481.025 8207907.929 0 1831711.645 764547.2904 318967.0193 6624723.099 0 0 3218266.543 0 - - - - - 1007.8457 64.4 4 1008.0735_51.2 3320648.836 12032819.75 4120548.238 7526702.8 1249453.144 301939.025 0 287834.0526 865820.8528 1179922.684 1984325.47 0 1216348.728 0 0 947731.766 312353.4869 183710.9112 0 749723.7559 0 0 0 0 0 0 0 0 983400.9977 0 0 0 1457777.935 934825.1721 1537169.778 0 4184821.656 0 0 0 791372.8668 1820639.79 0 0 10132142.66 0 4615223.954 6771409.868 3786233.175 10791482.16 9916859.45 8916452.292 0 15478.23902 6675531.87 367408.7904 0 614178.9158 0 84484.3516 168255.2458 1329308.183 0 0 255857.8523 0 0 308580.0959 0 0 0 107283.1176 0 903399.9292 97426.95502 0 1277692.429 13837.18873 0 0 0 0 0 0 0 0 0 0 79310.00899 841702.9432 0 0 2518570.889 1617367.521 4451452.713 8749009.112 6552195.333 5368894.192 7100225.893 6950732.817 0 0 0 0 0 0 0 0 0 479653.8049 0 0 0 0 987449.3365 0 0 0 0 0 0 1081646.921 0 0 0 6261531.694 0 0 290785.0226 7434951.471 0 0 0 0 0 0 462708.5374 0 0 0 4021144.217 0 6106358.117 5991328.08 5473551.727 3482601.128 7476955.721 2800853.327 0 193806.4141 2036631.699 0 0 0 713046.5093 656767.7724 2478415.688 0 0 1543476.688 0 0 830438.2756 0 843449.5165 396578.5071 0 672091.4357 196417.9367 0 0 298984.5398 0 0 588293.1708 0 0 299348.5609 0 0 612750.5938 0 0 0 0 3026950.333 819686.1293 3029341.072 8683555.673 3943699.1 0 - - - - - 1008.0735 51.2 4 1008.8063_65.5 24784928.33 20830331.94 18062680.54 12359752.53 17857354.54 13861973.79 25000551.54 16184217.35 17369552.45 20269328.03 12003009.91 21232297.82 17576822.48 14463296.17 16548070.79 19957965.45 16042086.88 22896037.97 19145891.25 27214214.77 17690951.13 17945397.68 21050914.19 22042339.16 20420922.31 20257506.78 23798025.12 25742630.88 17534673.84 27669517.13 23755600.47 20858588.61 13278768.85 19875963.34 19273708.59 17018674.4 22158349.25 16522786.5 19250314.97 16054428.57 21030284.89 16244591.33 11753023.71 18198034.04 15217745.81 13281408.58 8312332.809 8828677.72 8716410.527 13295216.36 12192685.24 9483454.256 24026996.28 21648174.44 19570404.62 25772247.93 24052201.87 22360932.63 21453281.38 21615924.47 34950478.44 17335765.17 30679899.26 17448956.27 20453955.37 20123560.34 21838677.17 19470161.34 14393602.69 15298546.85 20484334.5 18822800.65 15869479.66 17658699.54 16276206.01 14967724.79 22831788.92 17140764.83 18158323.77 20327994.58 23517189.27 19263340.35 20835418.51 14279028.78 20727200.48 14197211.25 16953088.12 17915946.12 18914019.89 14974771.63 19883095.52 16250429.64 14967348.05 13003600.06 9416536.911 8162581.91 10044861.21 10043394.65 9357901.483 10670759.29 20620612.28 18211729.81 16748217.76 18449357.87 15257168.72 22074877.11 20487352.95 17667015.89 18247429.72 19421188.41 22897138.46 23719811.01 17044062.01 19566834.58 25088645.09 22764067.46 23627069.85 31603151.27 17986739.33 21495781.23 17317976.52 21743270.92 18270123.19 18804341.77 19892264.07 15875377.52 27520095.11 23926747.61 14632205.97 17669451.58 16859817.03 18881329.52 16230442.77 15804596.19 13809521.9 15969760.55 15916103.33 17970294.99 21048954.74 14934164.14 16056264.09 14902259.85 9093733.815 8280174.382 13153270 10183052.9 14027082.44 16876022.67 17057798.71 17061512.71 15725623.23 18988554.89 16653290.6 21046213.6 20496725.15 19032078.07 22394166.64 24861925.63 19047475.53 21130564.18 18817859.62 16492034.37 13709507.85 19633964.94 24114526.2 21418649.38 26358341.56 21494809.84 17075373.58 16743108.98 14839237.31 20584808.6 29395119.84 16280756.23 20185321.17 18169200.79 22921721.94 21994976.13 19435374.82 17280658.25 17746812.42 16990072.54 21776313.51 20659216.04 15268949.69 15764401.47 17557081.94 10118605.94 9635545.073 10885964.84 11679324.42 - - - - - 1008.8063 65.5 4 1009.3074_65.5 12006388.87 9020480.755 7204649.517 6003104.792 5125677.748 7282229.745 4999908.344 6644125.784 7696559.218 7199910.841 4471657.612 10630581.64 7675742.31 6597152.465 6015940.682 6836543.998 6151773.035 8630294.898 4278819.452 10995873.66 7619223.873 5227988.044 7801038.377 8667322.319 4882974.566 4162751.919 6872250.661 7287882.41 6892982.177 9331274.663 4328431.548 8918017.13 5873900.528 5447955.301 8211316.591 8853378.034 8226044.802 7568345.437 10985745.35 5710491.068 7038522.048 8620048.159 5035282.336 6040080.191 4721790.441 2837291.95 4925916.134 6341027.112 5238105.754 6752916.473 3412488.238 6994801.359 5342673.415 5504916.086 6569382.364 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6633537.677 3446237.373 3236332.508 4107657.26 3967310.721 5495066.327 5946948.613 7551177.504 4255482.796 6895571.262 3523149.829 3381295.787 3950323.093 3697906.962 4990568.667 7345377.505 7266198.435 7438018.37 10894456.25 7129968.622 5524453.628 10726101.2 3851762.839 4501505.124 7113337.821 8603580.771 8751050.044 6020407.707 3921092.938 3578330.627 7122415.417 10721925.77 11734129.03 7765118.147 9353708.261 5325254.404 6825598.65 4758710.398 10483993.34 5240607.684 9367243.486 9366307.614 9501761.733 8246784.344 4940183.851 4639948.273 3500271.724 7213176.26 7367761.757 6143148.727 6520885.286 2739386.389 C11728 Clindamycin phosphate 2M+H Unique NA 1009.3074 65.5 4 1009.8081_65.5 5588071.908 3362183.43 3680009.409 3405477.488 4974587.281 2884055.977 5341083.999 3912553.048 3139836.971 3390493.54 2768049.331 4553376.438 4191762.654 3335029.824 4781979.426 4144103.451 3880024.554 4420285.264 4580965.662 6139843.468 5301270.575 4499401.859 5465255.78 4841740.469 2673936.229 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3620050.013 4959275.241 5620343.119 4006510.55 4338792.36 5087268.516 4965139.031 4976056.204 5335487.57 2980710.485 5804262.992 4512450.337 3258953.957 4599749.11 5966528.222 5187426.774 4135798.934 6212980.102 4490472.091 3126918.468 3522120.816 5023466.32 5022384.255 3744980.653 3720951.993 3908381.999 4870629.414 3287416.523 4130143.976 4377515.418 3496778.797 3673948.309 2917348.766 2811377.61 1899351.645 2481189.033 2742008.89 2833771.092 3015142.944 4400193.757 2821926.245 3604029.982 3551308.446 4235110.858 4033382.83 4689713.359 4530093.659 4446493.879 5071521.074 5890715.793 3319317.642 5050075.425 3576831.172 3472296.698 5479746.388 5002979.664 5091249.114 4663944.306 4808217.786 4488616.986 4347313.516 5010407.502 5156727.966 5947397.576 3845035.327 3507458.405 3126906.435 5286111.987 5501551.323 3852586.857 4357383.396 3942237.679 3679299.307 5774068.326 4614482.391 2692149.507 4079460.553 2968357.204 4378487.353 1877155.029 2591351.826 3740648.65 - - - - - 1009.8081 65.5 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4894217.007 3698655.352 7816129.379 5658423.425 3351573.68 3631766.643 4532335.609 2829391.596 1971483.416 1935230.858 2066720.362 1181951.73 1167965.578 1871990.311 2651131.619 1774251.171 2595957.142 1256647.316 4309728.412 4777638.591 5219963.034 6186286.683 6210970.505 3132127.48 4398373.322 3837479.808 4367705.751 5625742.308 4004794.427 4821099.029 4636083.735 4562150.695 5324059.614 5496601.935 1549440.498 3113759.937 3989070.161 4615803.689 4649371.247 5589880.252 4967526.671 5409132.256 3060166.517 3912984.517 4414632.309 4723981.624 5699827.713 4151092.45 6201825.728 4608025.502 4875522.152 3560475.159 4722116.058 5406305.563 3269744.68 2904044.935 1619458.99 1727834.422 1965250.936 0 2493712.082 0 2108071.781 1386100.753 1773740.983 4142670.624 4192586.643 3318304.868 4118726.854 4670038.971 5760446.918 3806349.528 3037951.865 4541825.411 4720572.1 4305038.463 4573520.885 4081334.3 4845208.903 5169840.698 5199359.778 3235559.944 1687518.714 2715957.06 5312252.242 4002022.347 2297098.808 4842443.607 3571747.23 7196736.339 3906566.143 4599534.413 7198193.116 5575501.618 2722656.17 5419119.12 5400369.525 5681655.759 5642846.674 3572022.418 3010233.891 2719789.742 998491.4809 2184169.881 2608375.726 - - - - - 1010.2805 55.5 4 1010.7185_26.3 0 0 0 0 0 0 1278196.084 3322047.413 3332446.642 2518538.116 3384258.244 4730730.358 8858020.001 4832361.56 6003660.736 4746348.447 3800574.871 3279650.11 8237624.766 2990148.398 2819858.452 3980689.855 0 5978564.022 0 0 1085995.417 15397351.84 1522938.614 5991023.271 9414663.212 3272085.98 0 2974829.268 5652577.746 0 4811918.478 895523.3856 757842.6132 4091548.178 4139656.278 1693188.488 1981217.551 1984070.577 0 0 0 0 0 0 0 0 0 0 6486696.108 3309095.92 0 2285236.976 5133289.839 2481598.281 1189911.835 1589153.425 5000620.322 1206360.801 4217732.984 7088216.391 2604228.092 1644013.168 5625756.418 617460.4985 15532645.19 5069224.856 0 0 2485333.969 7762830.75 5973742.587 3983561.747 5030088.587 3384278.025 6585625.017 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3580474.105 2838369.864 7850020.855 6066545.982 7958251.24 9930554.633 6939207.551 7205062.039 6888628.466 15913939.17 15436818.09 9839293.105 11045947.82 8378619.551 16723003.26 14411354.53 11948877.9 11113384.31 11640949.08 12464535.24 10661367.07 12722032.49 4092708.102 2323987.716 11444017.71 11613313.55 6957023.474 12008455.43 8602083.367 10959084.87 16689307.47 13618903.95 7472052.723 13141002.68 9657162.438 10202725.4 9958723.84 11673151.69 11386783.71 12892979.52 11297416.61 8837898.154 5761542.555 3305323.527 1637494.145 2684641.15 3373707.389 4198675.57 2720442.464 4031983.435 8670443.18 5034254.942 8398903.629 6771632.71 3916931.364 8081187.446 8391379.347 10039610.3 10512882.29 11480983.22 8882176.272 14075521.97 11331548.71 12199539.69 4939642.988 8354425.034 14589793.65 11255491.27 14440666.84 7064355.804 6800111.21 13063963.8 13651325.03 8255838.897 9224583.314 12129680.55 15877732.2 14638275.52 13841025.04 9833151.019 4639787.862 14129340.97 13248093.25 9179119.645 13665435.07 10526944.41 5075325.825 6568143.367 7862310.684 3301516.059 5170644.239 3904638.816 6980510.182 C11257;C16334 Calcein AM;3-Oxo-OPC6-CoA M+NH4;M+H-H2O Multiple NA;InChIKey=ADGIRVMSHGGGHU-PNTCJFIWNA-N 1012.2787 55.5 4;4 1012.7128_66 0 0 0 1020697.731 2593674.956 1801353.81 3798640.759 4175970.578 4164873.049 5163506.427 3548723.29 3476465.665 3424747.516 4433806.731 3068982.248 4580101.647 3784597.67 4157276.129 4374935.649 3503447.591 3085747.443 5398566.964 1948314.307 4832480.569 2523944.412 1973825.844 3288488.655 3034161.348 7176075.96 0 4983192.231 4483979.431 3864999.028 3625524.135 4454362.682 3636878.066 3120978.851 4801213.419 4031449.482 4595306.647 4834894.196 4256656.768 4074785.033 4760507.244 2162057.395 2433068.859 1052139.447 0 0 0 5170247.597 0 2438052.241 962452.8761 4522983.005 4527389.014 3848070.768 2986235.597 4277070.523 5434198.483 5298207.372 3625465.701 6270597.678 3948162.715 4835513.033 5656082.738 4261714.089 2634400.473 3801963.654 4202601.648 4530416.816 3286308.586 1505378.642 2251955.286 2828477.164 3300063.085 5628812.435 3508238.138 3281454.729 3957240.999 3803976.412 3920557.215 4367940.811 4025936.293 5387175.584 0 4197028.949 3928278.562 4131767.553 3037200.506 3196113.025 4865867.464 1085001.052 1192225.092 0 0 0 0 0 718254.9498 1281579.286 1253149.696 4361888.968 3905056.533 1157947.037 5245965.352 5363198.027 5216161.356 4532479.435 0 5268720.58 3869561.07 3815490.608 3581079.612 4301387.954 4720245.789 4672778.631 4875168.566 4321995.483 4633729.326 1670558.817 2151093.283 4396661.5 4309008.188 3187151.309 3558497.325 3854062.14 4738942.795 4880394.804 4550705.89 4740712.114 4063099.09 2309551.278 5118768.999 4329182.605 4461736.707 2268614.066 4108439.644 3115426.049 2858496.241 1789397.372 2993913.941 0 481857.6028 0 0 0 0 3356017.873 2504617.659 2831439.183 2485375.723 3669083.207 4623278.073 1396398.464 3692430.293 0 0 6698402.508 3669966.042 3963932.891 5783382.677 2185940.411 3193949.166 4103858.3 4337629.717 1829310.927 2229158.894 2319935.373 4654152.418 2225298.824 6230722.272 2332810.111 4396197.227 5275194.684 3552874.23 3917663.891 3192407.143 4638780.231 4534483.999 3073950.288 0 6123222.392 4687642.776 3164435.715 2481059.716 2411880.208 5034964.64 0 0 0 - - - - - 1012.7128 66 4 1012.975_95.7 0 0 0 0 0 65821.27655 0 0 0 0 260984.0308 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181334.1869 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248732.3711 141036.2967 0 0 0 0 0 0 0 0 0 0 0 0 465604.1112 0 0 472830.2543 0 0 0 0 0 464905.5659 561667.2063 2217142.587 0 0 0 544048.9957 0 0 0 0 0 0 0 1598333.272 0 533507.7787 0 0 0 0 0 0 0 465006.4568 0 779255.4622 593227.367 593105.3629 1898385.612 429911.7957 0 0 0 0 0 0 0 0 657780.6396 0 0 0 730474.038 860429.4464 2167260.233 0 0 0 966540.7338 844002.686 0 0 0 2530554.963 574776.4951 0 0 669791.7834 833330.0498 843900.5788 447189.0019 1104878.312 0 0 896469.1293 0 0 0 0 0 658512.0607 0 0 0 0 0 0 0 0 C04895 78-Dihydroneopterin 3-triphosphate;2-Amino-4-hydroxy-6-(erythro-123-trihydroxypropyl)dihydropteridine triphosphate;6-(L-erythro-12-Dihydroxypropyl 3-triphosphate)-78-dihydropterin;6-(1S2R)-12-Dihydroxy-3-triphosphooxypropyl-78-dihydropterin 2M+Na Unique InChIKey=DGGUVLXVLHAAGT-XINAWCOVSA-N 1012.975 95.7 4 1013.6542_40.7 10645853.77 11945160.03 10104047.69 11429226.27 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18187693.41 5001827.284 19794379.38 16955185.93 9601072.556 9969332.186 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12226286.2 10894672.92 10541486.43 12729744.21 18733037.53 18385682.23 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6769565.912 9889770.322 9762423.793 9183125.861 16352582.06 22039196.79 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14642969.04 14316046.53 7478570.686 19662670.25 C20009 Iriomoteolide 1a;Iriomoteolide-1a 2M+H Unique NA 1013.6542 40.7 4 1014.0657_51.3 0 4076433.729 2177233.052 1927724.36 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3304555.014 0 0 0 0 0 0 0 0 0 0 0 0 2022680.04 2062462.896 3425504.521 4125248.967 1782708.912 2983944.07 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2513937.88 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 863560.8896 1410996.713 2280861.462 3172290.952 2300147.151 1339112.956 2819375.723 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1687749.387 2414770.464 2898355.54 1837057.778 1981466.319 1184582.119 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5243603.221 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1738325.47 1235663.144 2533600.369 0 - - - - - 1014.0657 51.3 4 1014.2757_55.6 13880577.68 7549726.708 7842607.605 10455559.79 23726806.62 11543488.88 15871054.18 18738437.03 22280942.61 22764465.54 25003899.9 21787382.05 21416851.65 19847436.45 16965355.36 15578490.26 19371519.88 19271707.92 25570021.31 17300379.4 13570834.8 22822251.94 10970394.11 18082337.84 15418538.72 17312360.22 11747495.96 16001259.27 22353764.75 22987507.68 22113470.56 18445774.5 17307999.14 12414928.33 20517452.18 17823903.51 19509663.25 17559357.46 13419071.63 21685774.02 18349872.88 20386201.93 21165361.76 14540673.37 17266415.91 20738295.74 6932074.646 7951400.203 5773529.763 7497791.366 7723741.083 8765330.88 11857467.22 12392945.42 19808987.04 14414826.83 19053191.7 19265445.86 17290439.46 20340558.43 19175732.96 20587516.83 24350677.68 18744152.05 23623566.19 16902096.61 15506021.22 20181641.54 14266163.52 14962543.62 24131218.48 19463292.39 10792911.62 8758749.594 15574672.09 27963602.03 25199403.97 16979301.07 13124616.44 22863136.44 23894715.32 22831885.13 20149625.55 22981730.63 16804895.75 19849522.72 17299290.45 15102150.02 14787355.6 22238634.8 20097273.01 15317487.67 12262702.5 17304414.76 6931056.916 6191660.573 5973936.669 5036754.518 7258470.92 8506533.858 8550509.651 7302017.12 15671209.79 15665352.43 21240329.14 18798247.17 20543712.01 22187786.47 21652956.63 17551467.98 21565358.85 15626452.28 22759872.2 17718550.24 14919203.97 20798207.6 19219695.91 22159691.88 22171445.16 21345746.16 10680029.84 11501889.67 18796624.37 18413947 22325220.42 16983629.89 20183577.05 21728636.14 25805292.23 17178104.17 15744340.58 18426414.93 21490825.26 17825625.6 26424820.01 18039110.3 19258632.28 21242095.8 21712934.02 17118230.07 13566849.81 15180714.58 6735378.939 7458425.279 5991875.108 5922818.184 10044711.2 5215161.529 11016918.09 12434659.04 23725548.67 15221271.56 13604275.68 16985549.12 19020649.02 17143288.03 15646470.21 18681261.57 17934307.25 21033741.7 22469553.3 28743813.08 15954600.77 25394234.05 22681206.49 20149634.47 19653585.97 8990448.177 8735171.659 21461836.99 19832252.54 20252442.51 15382955.17 19843271.9 21678531.03 26830837.02 19869267.16 16218727.04 15790493.59 20264964.03 21092598.97 20855071.06 18118175.51 22470044.65 16211068.93 15097613.39 16517289.27 8944484.242 8599251.358 5798716.407 12777282.11 C16332 trans-2-Enoyl-OPC6-CoA M+H Unique InChIKey=IEENEQSEOWXDQK-CFJMVVCHSA-N 1014.2757 55.6 3 1014.6594_40.6 10799314.77 7330450.405 5096549.255 10206523.24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8351682.613 8084842.129 10868600.28 9091840.263 7987535.903 12585785.03 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12486755.91 16857842.25 9212736.666 6618246.963 8319000.379 10297727.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 815031.9045 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12150688.04 11396124.21 13316163.06 10346090.62 13913775.51 8687208.085 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1577966.793 0 0 0 0 0 0 0 0 0 15474469.24 8751010.063 10354713.54 9213501.425 - - - - - 1014.6594 40.6 4 1014.7101_66 0 0 0 0 3694889.766 2492532.089 3780818.413 4907713.467 3749219.496 3927206.042 3697974.035 4595214.344 4024168.348 4707053.938 3806431.714 3924405.904 3161793.208 2645967.683 5695777.911 3904235.727 3908079.357 3594425.165 2010383.976 4437891.118 2760624.389 2492424.597 4461801.203 2332186.512 4120221.686 3360474.19 4669190.305 3113600.587 2777176.292 3961895.2 4849464.987 0 2907696.259 3563532.176 3186148.663 4675494.939 4731179.636 4350692.052 5009976.204 4870475.3 1919112.152 2904732.054 0 0 0 0 0 0 0 1260549.952 5395629.509 4256521.745 4321928.59 6383914.502 4397470.921 4227635.929 5546646.238 3348817.044 7326209.03 3312623.379 5821400.178 4447079.128 5114234.756 4566450.829 0 1897674.728 4499157.087 5849500.812 570062.6212 3164255.1 3371476.051 4540863.267 4299859.33 2781598.031 4267861.833 3223426.767 5589525.021 6305818.731 3165842.692 5078306.92 5022807.145 3858095.328 4866496.473 3380682.612 4033658.699 4041890.059 3448398.973 4061693.369 0 1189906.021 0 0 0 0 0 0 2379330.65 2412868.305 3739909.216 3938982.524 3183289.812 4083170.363 3974384.592 3596718.893 5580431.191 0 4785656.162 2903805.673 6952204.517 3152057.491 2502836.767 3539745.788 4544698.232 5369365.434 4815216.75 3615070.261 1511730.623 2264573.43 3382601.614 4102672.612 3077329.902 2913505.946 4525012.727 3627837.49 4846052.339 0 5044348.755 2725272.094 2509366.597 4628124.68 4169282.305 4512777.723 4206300.868 4095604.545 3594804.442 3272182.776 2274758.815 2679221.463 0 0 0 0 0 0 2770945.371 2598137.527 4763139.93 3982024.776 2746708.533 3746277.431 2854980.11 3280024.233 5042506.436 0 4559754.531 3800232.156 3910744.901 4114052.402 0 0 0 3746942.215 5552678.66 2368589.063 2819807.42 5243274.299 4333554.278 3390393.188 2789323.677 3533564.115 3710501.103 3979793.938 4118366.938 2649805.852 5284812.276 2537973.032 4076563.717 3375183.007 4305779.929 4032444.921 3947064.56 2465846.611 2761537.88 0 0 0 0 - - - - - 1014.7101 66 4 1015.671_39.7 165776872 226449039.7 182456872.4 195969687.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 85886734.66 114279806 58628700.05 170409229 86122578.17 164695692.1 0 0 14098604.43 0 0 0 22265021.25 0 0 0 0 0 0 0 0 0 0 0 6728268.272 0 0 0 0 0 0 0 13320860.15 0 0 0 0 0 12299763.91 0 0 0 0 0 0 0 0 0 154579528.7 195810838.4 165917010.9 120881317.4 192271558.2 215049880.5 0 0 0 0 0 0 9546053.824 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21231362.37 0 0 0 0 0 0 0 0 0 0 0 0 107187276 208648556.3 123158734.9 191123302.9 71921698.93 219318447.2 0 0 19413263.2 18151048.38 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6412876.599 12812515.81 0 0 7759918.355 0 9713172.933 0 0 0 0 0 0 0 0 0 112282698.3 157858539.2 99129400.61 199020671.9 C04102;C11050;C11051;C19874 1-Palmitoylglycerophosphocholine;1-Palmitoyl-sn-glycero-3-phosphocholine;25-Hydroxy-24-epi-brassinolide;26-Hydroxy-24-epi-brassinolide;26-Hydroxybrassinolide 2M+Na;2M+Na;2M+Na;2M+Na Multiple NA;NA;NA;NA 1015.671 39.7 2;2;2;2 1015.8141_65.5 0 0 0 0 6819659.24 0 724025.197 0 0 0 0 0 0 5471059.824 0 2202555.55 0 0 0 264560.4366 0 0 3624928.139 0 0 0 0 0 0 0 1751100.547 0 0 8848658.242 0 0 0 0 4975487.499 0 0 0 0 11896685.22 0 0 0 0 0 5204489.823 12044608.76 480573.0107 3314900.57 1495862.933 6343101.088 0 0 6660490.306 7164862.156 0 0 0 0 0 4470819.176 0 1503587.28 0 0 0 7179348.445 0 1607634.865 1456235.878 0 0 2592012.222 0 17118908.29 1199610.431 8027828.359 0 0 1463763.996 0 0 0 0 0 3394298.431 6019243.616 0 0 1480871.921 0 0 0 0 0 5205830.164 0 1889049.472 1781016.741 6780347.627 0 0 0 0 15990518.22 1893034.772 0 2593549.859 0 2068900.538 0 0 0 13822189.56 0 0 1645686.783 7001922.96 15971357.65 2369155.648 2038011.56 0 0 2296813.273 0 0 1670325.641 1948832.436 0 0 2853014.776 5182082.346 2216813.334 7347228.074 0 0 1832977.295 2266962.829 3298997.681 0 5720600.654 4931571.027 3452348.586 1223112.627 0 1294744.462 4329763.298 7359956.228 0 4186107.171 0 5399853.276 3166834.624 0 7758147.259 2051214.846 5855765.933 0 0 0 0 0 5988002.003 2095412.462 1673269.042 4040958.205 2899648.462 10722142.66 10510269.35 2646303.447 0 3771789.729 1514582.086 0 0 19172737.95 0 0 2534731.767 3616582.516 4453585.642 1507916.787 1704990.242 0 8196949.13 9386071.641 4008320.855 - - - - - 1015.8141 65.5 4 1016.2728_55.6 15201233.17 9643892.412 7172503.984 8715633.765 23151467.77 17743135.5 18485190.56 21299158.52 19919855.54 27681069.02 22170900.75 18235923.01 24032106.26 25962865.33 22040298.02 27792466.64 21076191.56 16092137.9 27056202.4 18162665.18 22034755.26 25038417.96 12685457.89 20931947.33 21721417.72 21205262.43 16493623.94 22864222.94 17779758.13 25210030.14 22378218.77 24628337.99 21089983.31 23910120.14 20123541.95 21863495.39 21442370.67 14657669.77 18418444.4 24353825.23 25274018.56 25372062.91 24196799.56 29071720.6 18122724.61 13923761.28 7910595.377 8154562.394 5233523.829 7548202.672 10395197.77 10317378.77 13269544.18 13447431.91 24749794.06 20964927.91 20365537.09 22261459.03 24298995.01 25691733.8 23136706.72 24909209.99 29563922.09 17625022.77 23846139.99 23395896.12 17349357.74 16378267.98 15522267.32 17605919.43 19584597.19 23965707.01 12241972.28 15197611.71 21242673.37 25323976.06 26185287.8 19187771.44 19491072.52 22327192.31 21118376.77 25266678.83 17382024.64 26066646.83 18289493.89 22847411.17 24541550.42 22008006.13 22919193.52 27055084.87 18338659.01 16805881.83 15421004.34 21303748.54 10106770.72 7744854.843 7572194.313 6906683.678 8754913.533 8741441.947 7892595.578 11143551.01 21028421.96 16613306.24 22259062.5 17470528.56 21480678.59 30665603.77 27255419.08 17222058.07 22648074.18 21940526.85 29264473.66 26090376.14 22557824.48 24251389.66 19923857.46 21823017.79 21407658.22 24746906.34 12253323.7 13743167.63 24982988.53 21585698.69 21798389.85 21073720.79 22667936.58 19568946.87 23525533.02 19375116.6 28354374.78 21789199.77 22208983.56 20256329.2 29362375.91 20260157.47 20663886.25 18722932.55 23903674.4 19788321.51 17337972.98 15771676.06 9196683.248 8970624.46 5795809.155 7494805.646 11948326.3 10316448.84 10712485.55 8478420.177 28124035.22 21465238.93 15979367.1 19736647.22 21501915.73 23570657.99 24293020.33 21568491.41 21976961.87 21367865.8 20776844.47 27892615.14 24297574.97 22051885.8 20022282.29 23468294.82 25919889.57 13507401.94 10730909.07 19593213.63 27972230.9 25361217.85 15381479.59 22766516.46 22140845.56 30404357.76 25488217.78 18639278.47 31298353.32 21640613.85 21171269.18 21971978.12 25044947.32 22167990.24 18750934.06 14393243.64 11291318.41 9893446.643 9686258.349 8226993.338 16448942.85 C11407;C11421;C11934;C11948 (3R)-3-Isopropenyl-6-oxoheptanoyl-CoA;(3S)-3-Isopropenyl-6-oxoheptanoyl-CoA;2-Hydroxy-4-isopropenylcyclohexane-1-carboxyl-CoA;26-Dimethyl-5-methylene-3-oxo-heptanoyl-CoA M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple NA;NA;NA;NA 1016.2728 55.6 4;4;4;4 1016.6488_20.9 0 0 0 5919699.813 42532.05374 25301.36515 65949.41129 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9353218.757 4031329.389 10723457.96 0 10765.95756 114720.4149 102977.7796 0 62966.33225 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2378271.391 8922855.666 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6799179.956 4544613.478 0 1892305.713 9873175.509 229732.6172 187998.7265 206870.8274 207782.4246 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10642905.87 0 - - - - - 1016.6488 20.9 4 1016.6662_39.9 0 20055397.07 20878989.16 16947577.89 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17119187.36 17418600.51 17936603.38 20378496.68 23840476.22 23711857.82 405420.375 0 0 613371.6287 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9381585.113 0 0 23567357.95 23149869.67 20321728.23 19705585.21 24150830.54 23971129.3 0 0 0 0 0 0 0 0 0 8163157.825 0 0 0 0 3827659.603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24005901.77 19799629.02 16717466.04 21577364.16 17808973.21 18838304.36 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1910059.923 0 0 0 0 22152012.68 23166346.26 19234871.96 19809566.1 - - - - - 1016.6662 39.9 4 1016.7923_65.2 2298571.354 1303739.17 716390.896 731479.6724 183993.6323 1266844.578 417685.1119 264563.1723 2246777.035 0 742601.8753 998148.6165 442164.0785 1286512.156 0 0 0 625864.017 2026143.847 863265.4662 583917.9994 657216.8366 967336.8743 2162644.835 603004.8148 421569.3616 618570.0681 0 0 0 0 317763.1623 190263.7338 1117960.2 1975977.769 0 0 1023885.944 393567.9338 0 766188.2504 558181.8275 0 305277.4137 2616981.833 1058289.372 502553.7319 459186.1181 830063.8907 1658406.456 1214509.036 621246.4647 534693.7557 524159.5995 870183.8463 363736.965 305807.0083 593126.8442 715325.5152 0 641125.876 334175.1214 2921237.278 559939.2471 2205821.695 1286221.114 486518.2327 1620910.848 1046350.641 389002.8714 1522789.182 2864279.34 282289.7701 360890.2755 723016.9332 1506126.565 1163549.166 201257.6807 668553.8001 433832.0854 377612.6009 381647.3136 354627.2511 905915.8588 1867468.232 74672.63167 554616.6313 303788.3348 0 2917583.646 450018.1321 434274.1915 779107.781 165351.1526 459186.4569 440167.3306 1162914.324 1303358.693 2324010.181 1619533.079 508140.4685 422583.2045 2669155.784 1172575.777 576336.2151 812713.975 288773.392 631491.995 0 0 0 418478.5417 315046.8562 0 272412.6573 533411.005 0 343471.5623 0 0 1093544.217 341951.4404 361999.5074 761320.604 1663514.367 2183167.243 578836.8609 0 2835014.713 365590.3127 1199390.746 992411.0663 537031.3643 587045.7097 589501.7862 764644.947 368406.0418 0 1396942.239 342746.5371 408833.9428 198273.9443 1543349.662 497945.308 1111692.727 1178948.038 823598.6483 772616.4626 791858.9667 498137.1495 0 661519.9481 652199.5311 1039247.579 470616.6435 527835.4709 365594.4061 710540.9483 2112819.359 605627.0979 1060708.202 482734.8265 1013053.339 530617.8353 592645.7055 576856.6151 444760.5182 579942.1176 636495.6534 448949.6104 3267560.036 618081.6692 931941.2987 479496.8913 3501792.945 618758.3322 469813.4571 1266849.306 2242407.874 443345.0101 522240.2268 1991818.462 510585.0995 586563.0797 309593.3129 442892.0303 637926.4191 761849.7344 690879.7222 1070342.409 705222.2133 - - - - - 1016.7923 65.2 4 1016.7945_10.9 0 0 0 0 0 0 0 0 0 0 0 0 4051834.121 0 0 0 0 0 569656.8795 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4730886.617 0 0 0 0 0 0 0 0 0 0 1091420.029 0 0 0 78113.15616 84362.56296 80060.6275 85395.06229 82923.94142 80673.51074 82495.18431 96619.35732 81504.03719 93086.57293 1748842.028 84492.71359 90211.50627 192579.1141 82463.19076 143332.9876 93840.48896 79568.31858 113083.63 80312.22303 76470.60294 2555289.083 89945.111 78673.36975 90100.07296 91132.57229 129284.1191 90108.3434 76095.16842 1463982.775 638105.6236 78684.03427 77330.07593 75749.76866 97854.26483 86771.43788 77949.48847 88594.41731 97888.21717 4195207.949 131778.9631 3865166.185 80623.23516 73596.6245 82563.08899 77412.12741 77798.44409 83383.60385 0 0 0 0 0 1877149.795 0 0 0 0 0 2222215.634 2521457.929 0 0 0 0 0 0 0 0 0 0 0 5072.049097 0 0 0 0 5558.785027 0 17742.73394 0 0 0 1677827.155 0 0 0 1024508.186 0 0 0 0 0 0 0 0 67229.4592 8069.987842 11883.01819 27583.64684 13188.28928 4108978.02 37348.02333 35270.08351 52463.58003 13609.48358 22344.59345 33464.19496 38170.28662 1814556.547 25784.58652 1736236.688 25049.2934 2439744.381 26573.78677 8099.816448 31468.55335 26101.56039 23609.61389 33643.52599 33456.64797 72381.90181 32905.71719 34058.25144 26853.38504 31996.84313 15449.51331 18886.63134 14373.52718 401124.7752 1436073.214 1878805.21 167050.3531 30307.03459 19028.94614 29470.75545 25615.67755 26982.76213 15312.22984 22132.55877 13887.64433 23973.30726 - - - - - 1016.7945 10.9 4 1017.5952_24.9 0 0 0 0 440629.0349 284126.3711 1252122.939 2517512.899 1456257.745 2563624.427 1747833.055 2481738.703 1917358.568 2805041.721 1532292.978 3427637.223 2317920.648 2608153.2 2009750.641 2250408.298 3005739.678 1726152.325 2340514.496 1827732.901 285797.7871 455028.1231 1826946.747 521737.4435 1311449.369 0 1714838.928 3235571.434 1795693.946 2217862.56 2332573.931 0 2212861.437 1715296.157 2304778.336 2481631.561 1290359.259 735793.6035 917829.2897 306306.1152 392661.0023 544950.8405 0 0 1523008.181 0 0 0 620757.7403 886637.2807 0 2233273.381 991881.0803 467357.8704 0 1350931.66 1912083.135 1330916.874 1005517.621 1997349.804 1397024.691 2497870.502 1237359.967 2371097.639 1844504.196 1575244.926 0 2186386.19 1088785.139 989199.4671 1014850.38 2336038.232 2308854.002 2329734.03 1095182.847 559700.4787 1074975.55 2734809.521 751692.0124 971179.1785 1724738.094 922148.9818 1640810.751 1917845.768 2909871.309 2490721.367 2230623.923 2296404.26 877092.1254 886482.0027 0 0 682710.4949 1055169.978 0 0 860360.3388 996640.8145 1408541.957 999242.5021 2077301.601 2410402.111 992224.6333 1254409.5 0 2089855.111 1232691.688 1098656.004 1019062.305 1199557.116 1708719.945 2197107.441 2485832.457 1307930.863 1705425.996 1358687.75 1257427.457 1128407.24 1691581.756 1530685.726 1787605.397 1310604.321 2683300.385 1055537.966 1390717.216 1215522.181 1980551.119 1969163.393 3123868.862 0 1826837.868 1536956.364 1583767.494 1255340.235 1973845.452 0 979470.9811 917223.2803 0 0 0 0 0 0 1067726.599 1011367.154 1223448.045 1329917.75 1886797.089 824449.2065 0 1631802.126 0 0 2908454.125 1354499.179 2571777.346 2083235.289 2812030.785 1268374.698 0 1862477.122 0 1334455.872 1259097.773 1151495.729 1847302.751 0 1423781.073 0 1319085.405 1963616.746 1342136.324 0 0 2115210.995 615374.3336 803260.4083 1566945.559 1383524.27 2242834.824 1023387.239 958051.1919 0 0 0 2238492.2 - - - - - 1017.5952 24.9 4 1017.6817_39.4 26864604.11 0 73613704.54 62432971.25 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 61362444.77 59968037.59 72299410.35 58564067.1 55182826.84 130521510.6 0 14933013.51 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58776714.85 59410159.61 39466943.12 65504948.6 58421267.43 41158409.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50247278.38 51878491.24 28085402.51 21134836 0 72329255.88 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 61546049.4 71501150.29 48711006.46 44024258.39 - - - - - 1017.6817 39.4 4 1018.2692_55.6 5882321.117 6777695.475 4165693.484 10431348.85 19456030.2 4536328.684 8453479.295 12822937.69 14733123.88 11752110.93 7897880.951 7780212.519 17960992.03 15682244 14248410.21 11298584.37 14529961.69 15487394.73 14779888.75 17529800.02 9268793.813 19538841.05 9922905.524 14824850.98 12549132.93 14900227.4 13859341.25 16373514.6 19862212.72 20275100.71 18303664.43 9830056.078 4217866.319 14095633.84 21146076.59 9767214.771 15230781.07 15746672.1 12668114.8 9640922.917 13547151.45 18327521.5 18955150.46 15003822.87 9597776.616 7481696.405 6558631.142 2573124.516 8129130.663 5991043.771 4410514.73 3700189.117 11297182.06 7937277.201 22336243.36 4990371.921 10015573.85 15429171.44 13028524.97 20142668.63 13517057.52 19931632.99 20808598.52 15789913.28 11185758.48 13860707.45 14309812.74 12944191.95 15918984.64 15311503.56 5828050.642 11581809.93 6637103.881 5128884.203 18260121.55 18818589.92 23170877.73 9264645.301 10533995.53 11291022.39 13155572.8 14919859.54 15426550.28 16935197.95 22007007.99 17477522.05 10488798.16 17330698.32 8044317.751 17951254.55 10470624.81 13194344.76 9329614.882 4726697.118 7088139.933 3917052.897 6413717.123 2914389.17 2015114.367 5388926.747 3012979.172 4455427.317 11762796.15 9391950.11 9556465.724 10243716.77 12650516.73 24130176.71 12021088.72 11854581.79 15640651.9 12318840.78 12466264.59 21494400.81 18077821.55 14541450.47 9852884.504 20826654.37 14843822.36 15786771.21 5745431.17 7757004.987 13556079.13 15002029.87 15182089.95 12443138.62 18461985.76 8401111.001 19106493.08 10631780.25 22155775.96 14203799.56 21756682.64 19859751.79 11827652.49 9927602.822 18834294.69 15263374.1 16979503.79 17989766.45 12369788.65 12279274.76 6862330.168 5218767.021 1524515.962 2535795.616 5352915.553 5628288.902 6863490.32 7189780.176 11857543.02 14017780.09 8822103.58 17152558.7 21177653.31 11486528.67 9941741.98 14245390.45 9943447.624 15761182.98 19811398.2 11858588.64 16924338.01 17680825.27 14950013.23 21581308.86 9009545.404 9986146.58 3992780.021 6982817.895 22213436.83 17443139.75 11895888.05 11136583.84 18730246.13 14788060.9 19258728.57 10627709.2 19194111.17 19330993.31 9152296.462 6441359.924 15200845.77 16894195.27 18676764.41 13326522.32 7472537.426 6379738.41 5131467.021 2820022.759 14216349.78 - - - - - 1018.2692 55.6 4 1018.5981_24.6 0 0 0 0 0 0 0 1664671.596 795972.632 3842187.878 4307208.01 1052875.58 1342642.008 2363324.23 361539.0378 2090767.089 1871237.06 2434383.468 1908932.363 1361451.119 1774104.943 963259.5677 1981999.327 0 0 0 913277.6636 0 1110317.889 0 2898455.576 843722.6033 1555558.382 791289.9053 473529.515 0 1864074.846 732252.5541 2218498.122 1867621.633 753371.2406 0 3038121.289 0 0 0 0 0 0 0 0 0 325328.0658 158466.9303 0 1411067.965 811233.1309 0 0 440653.0606 551564.5871 1247473.034 0 2464454.295 0 835294.5416 0 1397131.727 448014.4766 1551806.589 0 826012.3177 362325.269 344927.6617 535795.336 1733341.913 766150.7979 1171350.197 1132420.915 284911.6111 3077887.832 1363473.099 5769091.194 0 0 1311234.6 590365.7362 825648.0879 814354.592 2126848.884 1617983.995 1560781.531 460822.1363 443696.8114 0 0 0 0 0 0 623531.1307 643234.7192 993501.0982 0 840274.591 843784.1254 0 0 0 0 744165.253 795225.5043 0 655915.1572 704287.4423 823009.8878 0 0 823299.5013 0 577356.0541 564135.5929 1821702.805 0 0 688093.0085 1010671.921 0 0 0 951945.9783 1302550.287 0 0 807491.2188 1087488.787 1694430.259 0 1869518.929 0 672207.8374 611700.928 0 0 880310.925 537156.599 0 0 698499.1955 621427.0508 425629.6271 1050710.618 966085.8633 651126.7147 0 761965.2837 0 0 0 1362151.898 473555.0029 794951.442 1328138.854 0 551483.2676 610793.4002 603458.4417 1024887.508 1011950.414 2224447.881 513208.8722 0 0 0 0 469700.5571 0 0 0 897622.3748 885926.3883 0 2970605.05 1252042.899 1490776.494 725895.0351 793065.7672 0 0 0 663073.5146 - - - - - 1018.5981 24.6 4 1018.6882_39.3 36766049.25 24766448.24 21524279.56 22522840.23 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79383810.42 78888871.97 25701641.44 23278338.65 54052776.14 52203603.82 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 56092820.09 51305479.2 90920016.81 28586186.81 31821814.99 69167339.31 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26418331.24 27929881.56 0 20583444.82 20751066.73 21505178.91 0 0 0 0 3069409.359 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24606.83165 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76780940.37 82879734.22 23537482.7 41034802.04 C12043 Surfactin M+H-H2O Unique NA 1018.6882 39.3 4 1019.7056_38.9 66969251.01 89009268.09 0 154785470.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 56000679.39 112669310.7 116162953.6 94273439.62 143735489.1 161162684.7 0 0 0 0 0 0 0 0 0 18770698.22 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18634317.83 0 0 0 0 0 0 0 0 0 14531836.22 0 0 17379337.54 0 0 0 127483146.6 69139361.32 108138387.3 70654859.59 88909071.88 95313230.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 99704429.59 78622905.21 151645134.1 76150078.32 100905198.3 111413756.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 83031902.59 129174705.9 114280445.3 52525815.62 - - - - - 1019.7056 38.9 4 1020.267_55.5 9092017.559 2398982.872 3765149.223 5731472.471 10718868.89 8470706.08 10680866.17 11349032.36 13705289.17 9604712.245 13814671.09 12135429.2 8521877.285 11944647.56 13304609.27 12852307.78 13311382.06 9812496.282 15584499.22 13670970.52 11764153 12843941.94 3564092.026 12718783.48 12879893.38 13474552.84 11288434.06 11681689.96 11020202.15 14065142.86 10352184.92 10100191.75 11119661.97 9143238.413 10117360.53 13372097.54 13865227.29 13264245.87 8463586.186 11497390.17 10510662.83 14810634.6 16107282.69 12622610.84 12252204.08 9513565.374 4666507.58 4263267.219 3873321.541 3943431.308 5634961.043 3751621.378 7387743.189 8051707.921 13897118.16 11292569.85 11056736.29 10018838 14704596.93 11347706.75 11729269.95 14837006.35 19328074.37 12307916.23 12575294.44 10211544.76 12044122.35 10330080.53 12645083.46 10536912.29 11676445.57 11937468.94 7523456.266 6511610.044 12850640.42 12613243.14 13590606.25 11596925.16 10924333.26 10856666.65 8933308.844 11226877.24 12671431.59 13055446.7 12419679.75 14288495.4 8279913.721 10641795.34 9644182.699 11739788.09 12008170.95 12169978.17 12330613.92 6889525.801 5197642.519 4425984.769 3641290.091 3595018.77 3462412.306 5009277.429 7552773.328 6904808.838 14803535.25 10342428.53 8666068.088 10901273.42 13058781.91 12209043.87 16443133.43 10260667.91 12124362.14 11079145.55 17829628.17 15124522.62 12812579.4 10610287.53 13916914.46 14472342.61 10091610.06 11796586.59 0 5427099.212 14250977.29 11428821.02 14147700.69 11015606.06 14130448.7 9298437.148 9744697.986 11482649.8 11998893.71 11158379.87 11772287.89 12605860.4 13953833.04 7400222.081 14024995.84 12705475.77 9877132.682 13084984.82 7980264.01 7293250.881 5121564.663 4637306.519 3147638.102 4701806.063 5685058.883 5208334.966 5447791.923 7089965.439 9722181.488 9011981.52 10772687.33 5806682.98 17551992.47 11697755.91 13429842.76 11822664.02 12060154.95 7799871.683 16627900.36 17423473.55 8609557.062 10429965.19 14292319.59 13331189.08 9016488.239 6521125.413 5493317.541 15300729.22 14461821.06 12875611.01 9747726.982 13337421.47 15929289.57 15285518.75 13527749.53 11860385.48 14282449.21 11255213.37 13030488.49 13921401.88 9002022.73 12207707.01 11369109.6 7549834.105 8826413.954 5533414.009 6156133.93 3537829.342 8661365.824 C05273;C06736;C06737 trans-Tetradec-2-enoyl-CoA;(2E)-Tetradecenoyl-CoA;(E)-11-Tetradecenoyl-CoA;(11E)-Tetradecenoyl-CoA;(Z)-11-Tetradecenoyl-CoA;(11Z)-Tetradecenoyl-CoA M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=MBCVYCOKMMMWLX-IKUURZALSA-N;NA;NA 1020.267 55.5 4;4;4 1020.7021_38.9 0 28736889.72 103056400.3 50716580.98 0 0 0 0 0 3911344.609 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23923521.01 23871221.59 23630785.28 47441371.49 46045599.33 42311588.27 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 46239543.28 43766821.77 50239942.86 33138058.9 40899860.11 40373398.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44516266.38 31623146.18 0 35370028.35 35653529.95 39283023.99 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44558047.79 46629950.38 0 24398377.59 - - - - - 1020.7021 38.9 4 1021.7048_39 0 13244884.86 0 0 0 0 0 88895.33901 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9357142.317 0 18577153.44 7508277.048 10304727.69 15249745.69 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24905639.37 12366182.67 7827178.473 9605636.983 14691951.7 14876734.31 344684.8337 0 0 0 0 0 0 0 11278407.06 0 0 0 0 0 3452658.272 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2288182.679 0 12326628.34 9964072.23 8558296.528 7795151.31 10624437.34 16404188.59 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13083649.37 10226352.48 9083096.408 17226646.65 - - - - - 1021.7048 39 4 1022.2651_55.5 5491171.119 4741134.251 5218469.152 5191872.587 5571998.135 10317667.17 8317853.27 9890943.382 8298086.468 12161531.99 11020689.36 11289669.45 9624729.063 10619893.59 9726631.762 10644047.68 8104674.664 9074631.158 11271384.32 10148636.18 7063590.171 13194634.31 6214250.805 10173556.34 8456358.858 7718523.058 9398760.174 9093779.581 11008514.64 12355606.38 10059845.18 10966596.26 9711012.364 8827808.6 10937399.81 10026848.77 10767827.58 10970553.63 9337630.031 10345139.56 11047523.31 12451745.49 8803083.791 9289132.755 8331294.544 9002460.192 4946486.224 2860814.867 3308039.858 2422447.706 4122385.936 4341060.965 7145973.949 6806040.857 11446153.3 10140974.18 9705368.428 10055810.42 11610005.34 10515230.82 10400685.89 10194019.25 13207623.13 8813580.775 10373353.17 9067782.266 7450867.942 10570059.48 10279078.74 8367979.178 10168873.99 10623338.4 5082783.653 6650933.012 10518988.8 10492940.22 11691530.13 8976597.872 10340864.6 10265018.14 10265531.2 10862393.5 10027076.43 9341064.566 10431976.83 11502914.41 10681302.05 10267014.06 10329902.72 11276856.41 9907465.576 8321821.413 7303302.504 9243708.802 3761508.345 3209842.685 3351274.91 3727512.712 5078282.757 4465874.849 6760598.888 4475329.275 10870964.41 8480196.345 10309706.09 9658892.033 11080339.42 12348678.93 10210200.15 6966315.179 9067459.251 8117601.153 13250170.2 11590091.88 7821565.16 8280859.958 10041951.84 10765639.84 9691403.903 8954445.587 6477624.949 0 10302897.54 10633178.65 10050858.75 9208665.26 9145731.37 7762729.76 12562829.93 10842250.1 9533937.212 8699516.964 11071758.65 11040813.68 10266781.97 10546895.55 9090796.346 8394454.863 11813442.87 11073592.1 9012150.268 7141676.907 4365574.821 3679017.844 3761935.311 4109830.92 4934803.733 5535780.819 5586011.188 3987212.768 11795559.82 8744139.087 9347929.237 9151765.504 10541639.32 8744679.824 10622251.59 9727523.536 7680448.791 8553622.872 9876511.571 12980741.59 9176059.617 10558702.92 10403014.41 10506714.06 6985254.966 4618309.083 6343790.824 12016788.51 10926231.67 10609767.48 7713466.967 9673819.618 12305327.85 12454818.54 11389711.82 9398556.124 13305243.26 9990728.773 10171698.4 11147518.04 10949153.6 8552511.258 11332927.47 7177180.954 8295677.222 5196543.779 3915635.198 4328880.289 7475921.865 - - - - - 1022.2651 55.5 4 1022.3054_55.6 0 5107938.756 0 0 480089.3819 0 0 0 0 0 0 0 0 0 9513446.088 0 8069900.031 0 0 0 6953554.109 0 0 0 0 0 0 0 0 12433145.75 0 0 0 0 11917700.12 0 0 0 0 0 11090862.88 0 0 0 0 6462930.57 0 2900798.322 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8630819.879 0 9233254.41 0 10444303.48 0 5158490.252 0 0 0 0 0 9033477.643 0 0 0 0 0 0 0 6984888.17 12541860.03 0 0 10423124.77 0 0 0 0 0 0 5101704.278 0 0 0 5145808.585 0 0 1525281.522 0 5904267.014 11724717.21 0 12444560.96 0 0 0 0 0 0 0 0 5723148.371 0 0 7413997.296 6445747.338 0 0 0 0 0 6910808.314 7408873.469 2167947.189 0 10246740.87 0 0 15462291.27 0 0 11242106.45 7841145.549 8306490.905 0 0 0 0 5693208.099 0 0 0 5483657.579 0 3307574.599 819097.5416 12869287.4 8499568.297 0 0 0 0 10377939.33 0 0 0 0 0 0 0 0 9768366.953 0 0 0 0 9172458.617 0 0 12521278.72 0 0 0 0 0 8910209.219 0 0 14395325.26 0 10851640.87 0 0 0 2512415.593 0 4518117 C20588 Tetrabromophenol blue M+2Na-H Unique NA 1022.3054 55.6 4 1022.7419_65.6 0 2309236.107 2924529.253 9213185.214 8010954.48 8739429.116 3207574.624 8460915.206 7754107.38 9308868.412 9887533.253 10706593.93 6772822.086 7624131.142 6443162.479 10478223.53 7317703.8 7929877.891 11692314.48 7829802.148 7968125.758 13425961.73 2948272.495 7232793.821 6786753.725 5527375.522 8442954.117 4234852.531 9044104.668 8156314.735 10355594.89 10312840.34 8931443.883 10140431.15 8777957.549 7697749.174 4700542.28 9393954.086 6354125.779 9459650.916 10285878.95 9923975.527 10767833.62 9788736.32 7015888.015 5846908.002 3745967.298 0 3380458.77 0 0 0 5321728.012 4481464.22 7646281.074 8373775.664 8133779.082 10468080.12 6405601.458 8903000.256 11013107.87 10478753.98 11300335.4 8425152.819 8731090.459 6187196.294 7895785.409 8815731.23 6669093.574 8265435.186 7463263.068 6745733.801 5548312.59 4161593.222 7870024.556 7334960.052 9536575.454 7235657.97 7909834.892 7336233.622 6461660.041 9136818.948 8037944.828 6359809.086 7980098.948 10153583.15 7917599.372 8496111.549 7131034.903 7981119.815 9947506.724 7946477.248 5501874.766 5625081.421 17827851.73 0 0 0 3487572.857 0 3212837.43 2766219.237 7158497.288 8043014.393 8899119.038 6101200.256 9211404.991 11996758.98 13034944.78 6663950.176 9904541.365 5351822.96 12943363.57 8516786.225 8598866.893 8157457.418 8494734.861 9289232.873 10729822.76 8166802.205 4063188.813 3832665.021 7696887.801 7427003.542 10326557.26 8044001.97 8976997.059 7686407.485 7012875.931 8362596.415 8236539.19 7785540.397 8799619.125 7648752.16 11081323.69 10000415.23 5901780.821 8614587.983 9378204.798 10484783.27 4522132.196 5476380.12 0 0 0 0 0 5703078.235 4918346.305 5439326.916 6916940.433 6031685.997 8119732.369 8727114.71 9254365.471 6700995.541 7898672.141 0 8055432.945 6916789.969 10774013 7789692.788 8826886.399 8291952.328 8861224.163 6415869.261 9174288.358 5508412.911 4041543.149 8948839.237 9348015.067 8485971.257 5013585.406 7367359.295 10514164.73 10152155.39 8121315.855 9141810.333 7246136.51 6946641.187 7609834.959 7544606.268 8778264.455 8176916.034 8744084.979 4772642.372 5764083.694 5576395.701 0 0 6270879.131 - - - - - 1022.7419 65.6 4 1023.743_65.4 0 0 0 0 1615976.908 2085338.362 2919384.326 2611373.645 2937873.03 3493538.072 3056536.115 1870074.136 2278782.99 3011350.501 3117757.011 3798110.968 3087712.988 2567990.386 3713124.347 0 2032008.595 4273370.838 0 2726829.368 0 1925062.902 0 1995198.112 3436726.431 2976578.898 2644857.811 4541145.867 3211312.725 2952473.637 3525463.894 2494264.746 2256527.639 3194159.844 1381832.868 2905263.007 3380928.269 3240491.202 3253752.935 3436759.428 1328417.004 1499178.43 0 0 0 0 0 0 2205575.308 1330316.18 3333311.335 3660214.702 3577276.44 3579042.814 0 2465849.412 0 3769016.27 5405174.636 3125112.693 3721331.299 0 2463694.949 2734905.45 3560549.152 1955420.997 1802779.914 2406371.016 0 0 2201663.27 1974477.293 5215400.694 1475229.494 0 1092840.146 2851153.469 4112333.268 2688964.738 3201510.519 2198160.246 3134219.46 3824480.374 3464475.324 1724210.503 3481253.501 0 3207693.78 1889741.029 3414465.626 0 0 0 0 0 0 1931186.849 718491.0546 3348548.872 2203048.512 2944407.281 0 3668960.842 3222246.507 0 2367796.905 2599095.492 0 2794102.069 2766305.254 1885989.417 2625896.956 3191174.619 9869139.504 3194389.252 4264221.167 2013372.65 0 1779341.031 1729731.075 2919407.155 2520941.565 5950808.911 3184014.434 2694237.557 2928868.283 3139218.71 0 3016970.242 3112239.137 2657783.514 2998077.885 3458236.676 2162683.799 2590777.441 2527034.868 1419291.571 2135903.874 0 0 0 7258921.715 5869936.769 0 0 7407641.477 2804902.803 2170363.7 2202536.978 2031060.128 1959436.908 0 0 0 1754792.764 2516162.489 3396741.345 3379294.85 3452975.278 2570210.897 0 2030305.104 3452360.502 785738.2169 843522.4917 2075103.338 2827422.454 0 0 2507049.797 2508951.539 3364221.338 2376919.098 5436783.239 2578381.971 4545275.033 4686232.534 2137823.633 2552493.416 2367867.105 2926545.097 0 1620051.85 0 0 0 0 C16156 Undecaprenyl phosphate alpha-L-Ara4FN;4-Deoxy-4-formamido-alpha-L-arabinopyranosyl ditransoctacis-undecaprenyl phosphate M+NH4 Unique NA 1023.743 65.4 4 1024.304_55.6 2613419.741 3949691.106 5069227.855 3506229.618 7488671.903 4753315.338 5690641.087 4112961.977 9014110.675 7461195.65 8941870.231 9828417.55 8831294.18 9453119.16 7531289.575 9496318.94 8433693.243 5716679.975 4473844.559 8482770.396 8234105.371 4763949.761 4611225.534 8552676.061 4622094.705 6054146.616 7906853.609 8699212.803 9679227.544 4899369.59 6574683.268 9215729.569 3910269.246 6878215.042 6679843.358 8506555.93 8655306.179 6646783.095 3699954.265 6981038.041 6860549.427 10535729.95 8115572.994 10439018.78 8355355.403 6919892.854 4530789.395 1942273.908 1881650.192 3891914.377 3701728.047 1965736.439 6524894.543 2484014.632 9494740.834 6047762.447 6457897.898 5754072.518 9269221.714 7520090.659 9483897.498 9722005.497 12357107.71 11584962.05 4954007.241 5546850.013 4298575.39 8748044.624 8013122.983 6975700.069 7050509.469 8960136.337 4731837.311 5236962.435 5917176.242 8429401.326 4417192.53 3364846.786 5958552.026 9078423.138 5813647.29 9425272.123 9309620.856 6396155.292 7881928.316 7620819.475 4505037.697 7745022.507 9112219.258 9635904.74 9077733.699 8697032.59 8210257.812 5595477.769 1100700.832 3292066.348 1482185.222 2878311.859 3237413.044 2659414.469 4063040.353 2839153.531 7823942.352 5049988.437 6588285.001 8903128.138 7206146.553 10289350.16 10812420.19 6671069.711 9257681.803 5486758.943 9807166.688 8449132.751 4757056.439 8708453.602 6531838.5 7308182.891 8563532.1 9557559.732 2995250.267 2160598.945 9222397.29 5839694.446 6696333.012 7168990.358 5977320.856 6991411.659 6441432.746 8778884.09 9696044.099 8140755.427 9656229.294 6581923.113 9900099.194 7576627.968 7241090.697 8490051.999 10414358.29 4151900.378 7894965.674 7725843.823 1426284.222 1718060.44 2318836.352 2094223.216 3642559.686 3431181.368 1894327.489 6602627.222 7749766.144 4223357.172 6206710 8030552.72 5931022.319 9724093.769 8224816.682 6987547.686 7543501.504 9351403.46 11419033.18 11850115.17 2669255.216 2714006.948 9931234.656 7076822.68 9168777.985 4660691.82 4536358.57 7776740.288 9574758.265 6127659 6891315.47 8005099.912 8173650.679 6661875.322 8012296.354 6531942.561 6591284.737 9326304.779 6896850.136 5805130.103 7944103.015 9739084.705 6653336.623 5558788.276 8156568.242 2759193.779 2700332.733 4332301.681 4226018.502 C16328;C16329 trans-2-Enoyl-OPC8-CoA;3-Hydroxy-OPC8-CoA M+H-H2O;M+H-2H2O Multiple InChIKey=WDBPMRZYBZCIQE-GQHYLMBESA-N;NA 1024.304 55.6 4;4 1024.7357_26.2 581952.1955 0 0 0 0 712183.546 494491.566 0 0 0 0 0 4842382.981 0 0 2054892.977 2357078.791 0 0 0 0 0 0 0 462979.417 490330.2013 1018281.72 5758243.823 0 6427500.807 3289548.855 0 0 0 2498841.751 0 0 1248015.776 0 1338706.55 0 0 0 0 84193.06157 1842940.064 285171.764 63918.34623 231454.5136 0 68866.39962 286822.455 22007.89962 947221.3226 2378688.745 1385538.918 0 0 0 1768164.758 0 0 0 0 654411.1728 1294709.302 2445516.535 0 2563610.097 4657608.729 4157381.921 1928449.327 805370.5613 575909.0825 0 2642552.87 0 0 605665.8475 540903.5613 2151864.677 567694.0739 6400058.551 0 5394390.935 1000736.847 0 1371305.853 0 765913.2108 582804.0487 3210530.718 23096.01564 27332.85068 327510.5084 279852.6308 211476.2132 0 0 0 567156.0482 0 622134.5301 1758962.618 708616.5327 421471.5573 3219400.085 5540726.056 6896852.658 0 2169393.449 999019.8004 0 2624997.277 1681930.781 1599886.722 0 1049746.097 0 0 0 0 772368.2248 0 2378508.16 888058.0925 0 1526268.812 3415906.747 0 0 648856.1232 4153439.756 3349977.786 1943281.818 1720472.045 1365098.404 1770548.27 3898582.954 3097550.087 0 0 0 0 275576.2063 72013.18038 265325.8365 257632.9444 70494.3687 578777.9082 1173703.942 0 0 690581.0042 2256853.393 442175.2561 0 0 3900505.78 805654.2303 0 1166566.462 830513.5634 1924139.386 5974079.055 0 1222410.434 0 803607.5111 994988.0509 1991371.419 7684032.165 2888610.656 1676101.101 1096953.619 4297513.947 0 4921313.723 2823657.665 2869277.575 924751.9499 1516102.734 0 771395.978 0 421260.1026 125470.8407 174061.4457 467070.8954 463414.4154 528836.2704 - - - - - 1024.7357 26.2 4 1024.738_65.5 1544570.9 2519354.583 2722485.527 2478924.725 4975499.093 3527762.931 5739575.672 10315491.35 2691184.697 0 0 0 5421901.951 0 0 6444416.529 4808042.552 0 0 0 0 0 3001583.62 0 4325935.707 3629528.541 6892732.4 5524368.043 0 5599428.142 4765581.22 0 5566392.828 0 4028176.838 5289888.807 0 7917616.731 0 8639314.553 3652397.094 0 15256975.77 0 3829435.16 4347926.665 2323790.025 2395839.828 1816428.538 2492726.802 1984594.823 2056108.902 4226627.961 2658646.64 4282867.217 10136753.9 5351822.254 5238259.322 0 6889954.18 18593418.86 0 0 6624212.768 9948035.474 2783730.868 3867974.837 0 7066251.083 9990957.109 3121784.146 3763921.401 2094495.02 1831575.768 12720374.54 5204988.275 0 5386515.424 5793723.157 7292959.498 3442385.174 12329673.58 6185128.198 0 5573017.624 3057103.557 0 4042249.205 0 6388711.822 3168099.983 0 4730279.325 3972890.165 2348315.63 1473987.895 1593918.557 1547820.945 2806932.124 2509425.9 1857425.719 2976806.871 1435098.395 2019697.86 14244820.88 9248780.141 6144241.967 8170844.725 7789611.064 0 14360792.65 3945873.521 0 6201347.676 3329098.311 5745852.647 0 3820077.199 0 0 2868655.886 2295328.098 2188631.062 0 5730231.931 1225248.598 0 5052828.639 6258833.97 0 0 1105128.197 5455516.171 4765702.547 12212095.49 7663096.135 9643660.311 9993870.311 8386340.484 5415703.314 3493430.403 4243168.172 2312727.976 2590680.567 1083941.272 2197814.677 2121185.038 2689442.156 3472167.777 3245143.821 2958658.962 5123360.701 0 2408432.664 2889422.344 3871337.203 9260683.436 0 7004801.333 5543900.566 0 19833761.08 8772162.945 0 5443334.147 0 1558100.865 3686986.125 2604811.296 1774818.301 5729627.979 9963780.023 7815324.766 3689353.61 4008187.38 5932091.521 0 4620137.828 6471276.716 4692136.959 3038730.222 1706952.426 0 11639253.76 21033625.43 4868820.33 5340779.167 3227793.9 2159801.609 1610111.708 1946301.662 - - - - - 1024.738 65.5 4 1025.7393_25.8 0 0 0 0 0 0 0 715964.0511 0 0 0 0 0 1749040.608 3696614.957 0 0 0 0 0 0 0 0 0 0 0 0 2732835.87 816120.5589 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1966134.561 0 0 0 0 0 1450541.111 0 0 0 3022188.795 1040790.225 4312904.348 1711071.761 6061912.099 1907138.218 10209348.73 0 2364882.92 7142462.764 0 0 0 1315274.246 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3725707.379 0 0 0 0 0 0 0 0 898293.4105 1975239.533 3788189.372 1102352.939 0 6137753.72 4989850.422 0 0 0 1817852.572 0 3814930.553 0 0 0 1676291.075 0 0 0 764668.5861 0 3466246.204 0 2792514.504 0 1592366.387 0 1424846.458 0 2786133.328 2597825.2 0 4405178.741 1474129.043 0 2790193.922 1776999.124 0 0 0 0 0 0 0 0 0 0 2265582.269 0 0 3972200.015 948816.6348 0 0 0 0 0 0 0 0 0 4872891.743 0 0 7533955.81 0 1595746.191 0 3118868.231 4058997.87 0 0 2778639.986 3958218.509 6182501.299 1394548.95 2282035.592 2085332.255 2452950.743 0 0 0 0 0 0 0 0 0 - - - - - 1025.7393 25.8 4 1026.3017_55.7 4507126.365 4129301.096 2909127.757 5012470.177 6619206.091 7366521.148 4167605.027 6495478.373 7148228.891 8066666.849 6849815.861 7744226.71 6815386.55 6865574.137 7505527.668 8325882.352 7333626.026 6517398.964 9053617.249 6849945.274 3973180.054 9074399.978 3243718.466 8172237.624 5676790.525 6634848.219 5407880.384 6602047.892 8389412.725 7066461.663 7893268.871 7808871.651 6057096.314 8418518.316 6813139.943 7424525.917 6876443.52 7392224.153 6025021.022 7923947.475 6802264.089 7248430.005 8058022.072 8747512.244 6177661.83 6645586.248 4100876.54 2316097.375 3645506.784 4515941.587 4730407.094 2959532.404 5571569.518 3347144.289 7264684.486 7200824.18 6480049.16 4858332.844 8472487.319 7998733.703 8846794.551 7171476.999 8930291.174 8986703.45 8295085.875 7258895.074 5739187.635 5343246.602 5046370.379 6189204.945 6852679.22 8411397.446 3576011.56 5193290.424 5643715.563 9246435.794 6733482.745 6518995.184 8280394.606 6508952.107 7409358.149 7467105.231 7737071.789 6113513.07 7008021.881 8518590.117 6434331.436 8422761.677 7166637.67 7843950.1 6257660.232 7110031.457 5075805.078 5197246.183 2728220.264 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55.8 4 1031.7015_38.9 3146523.055 8193219.952 5469380.436 6409942.936 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 704964.9551 0 0 0 0 5423352.362 6396698.098 7496309.902 7110460.526 6348757.728 5749188.355 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7625866.651 7766067.584 7337290.662 5751009.129 5387529.81 5401582.736 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2249418.839 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5747723.898 5265634.13 5624582.116 6203823.811 5851093.178 7697000.428 0 0 0 0 9380901.442 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6440391.886 7397907.212 6317517.041 1810925.259 C04403;C15542 beta-D-Glucosyl-1-phosphoundecaprenol;D-Mannosyl-1-phosphoundecaprenol M+Na;M+Na Multiple NA;NA 1031.7015 38.9 4;4 1032.247_56.1 0 5915774.787 4944241.4 5336448.984 0 0 0 1648795.416 1556022.466 1404952.783 1267830.208 0 1786346.276 0 1760015.662 2289041.483 1449580.877 0 1753945.783 0 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2091618.606 1830520.865 8741610.484 1351857.807 1213604.124 0 1668838.737 1971554.582 2126968.41 0 1623857.532 3117759.977 2142979.758 1725040.122 1724086.854 2537308.639 0 1799169.527 1556748.287 1733909.965 0 2007829.301 0 1591972.928 1658724.018 3823758.577 3871508.651 4781350.885 5425021.84 3351638.392 5339958.507 1281173.906 889442.2591 957122.55 856620.5842 2455535.439 1850550.843 1786325.099 0 2548340.047 1286640.065 1264996.851 1788089.141 1544866.478 2444495.267 0 1882132.214 2037223.467 1802344.665 1813329.072 885329.5662 1109905.393 2002635.912 2642277.923 0 2954387.476 1237407.247 0 4366015.479 1895029.369 0 6173904.114 0 1074154.134 1474722.943 0 1677998.722 1624312.699 1343819.651 1567623.352 5892088.444 4639514.661 4973161.21 1171221.162 - - - - - 1032.247 56.1 4 1032.336_55.6 1774580.63 0 2035783.077 0 3081336.458 3016967.176 3532786.859 2471350.873 2040687.942 2480667.845 2157290.197 0 2777118.725 3382111.346 2483894.813 3606034.366 2946959.921 2977701.333 2549341.382 3894393.267 0 2474897.548 2715620.171 2776591.181 2235804.055 2252223.643 2953549.502 2819476.417 1760998.383 2784142.157 2672640.543 2577736.988 1848002.238 2635126.537 2833715.385 0 2580236.791 2590154.198 2952710.815 3191725.649 3333266.156 2458234.989 2330438.594 0 3620291.688 2153355.816 1391856.381 1996054.19 0 1428087.38 0 1136933.685 2921129.764 2629215.657 3523208.878 3405898.813 3807119.103 3136674.407 3743092.049 3650926.063 3232951.634 2722602.648 2546476.11 3258042.233 2067765.291 2534688.883 3461810.345 2827543.228 2746303.113 2729911.297 2193361.678 2593652.091 1839827.765 2459440.818 3479975.342 2157146.998 2348726.787 2985116.708 2207774.082 3711196.846 2421890.152 2193335.94 3092157.028 2617767.357 2272419.492 2644277.838 2270566.76 2295669.058 3434782.115 3181016.307 1840831.844 3064120.709 1712555.129 2615007.812 0 1262074.159 0 4026956.32 0 1692601.805 1666101.329 2176507.845 3159042.052 2519244.308 2551106.956 3178349.759 3777103.215 3493793.434 3573480.262 2566787.995 2947838.421 3125526.042 2887084.951 2542690.349 2474204.087 2662957.577 2692933.532 2328258.595 2477726.88 3161236.979 1836891.007 1894947.594 2929442.775 2619252.313 2176446.815 2510280.587 3783851.203 3658177.108 2423635.71 1995441.683 2971737.873 3287157.814 2295644.475 3061529.808 2142734.769 2077014.28 2313541.554 2773725.992 2366622.8 3300242.607 2389636.391 2812006.049 1224611.831 986912.9643 0 0 2107945.339 1753892.985 2265810.84 2065579.604 3090369.044 2421896.847 2063178.742 2283916.72 3090654.222 4051274.648 2791851.825 2516491.874 2823447.454 3017696.903 2602857.462 3370404.322 3575640.981 2943509.382 2529318.121 3480588.067 3037862.059 2564887.273 1506444.322 2947656.832 2360799.685 3052652.347 2453460.093 2829188.632 2682045.532 2187272.517 2057957.432 3199469.006 2035918.941 3417270.063 2110421.587 1788171.173 3432416.215 2915312.914 1761023.494 3139585.158 3170962.463 0 1172065.635 0 2351937.56 C01832 Lauroyl-CoA;Lauroyl coenzyme A;Dodecanoyl-CoA M+2ACN+H Unique InChIKey=YMCXGHLSVALICC-GMHMEAMDSA-N 1032.336 55.6 4 1032.7714_65.5 15231361.62 4289736.148 12496201.39 6669082.698 8110973.557 7809525.124 7911572.298 11814963.25 21012101.83 17104646.29 21609956.27 17275977.78 15689912.38 25756685.48 12294295.69 22040083.54 23839781.16 26778118.54 23361255.49 16532438.19 14992516.5 25561522.19 5749010.008 21088560.19 7222481.811 15516980.76 24043977.93 19556507.62 17619528.29 23420844.8 25943519.89 16751130.64 20299171.54 8972673.683 12848196.62 10614363.9 15674387.01 8698229.465 11857632.67 26593735.16 22763576.49 17639357.94 17739466.73 13307689.61 19144158.61 10803526.8 3953154.061 4060633.502 3745943.545 5929790.878 6197052.069 6347072.574 9327533.14 8932376.695 18098618.84 16677858.47 11459832.58 23243478.51 22496211.1 25974681.07 42351032.14 24029436.05 26357260.19 19639159.48 16068958.04 15764714.81 14161589.54 15242065.63 19664837.93 10633417.45 11217030.85 20204292.06 7791112.427 7822116.188 14982250 27575851.03 11662620.37 14533250.76 14405795.59 11496701.92 22231634.75 29508553.43 11313348.09 11482848.01 28435281.04 10564157.57 16789108.35 16000409.8 11274780.34 11450255.67 15693496.04 10815546.21 13402303.67 9023585.8 9812229.249 5449345.29 5109356.177 4677609.694 5633621.753 7964760.471 7753783.073 7629450.735 12136227.56 11173609.75 15943306.92 16948494.04 35212006.05 24289826.9 30153348.46 14206180.21 11467985.6 21958862.86 20235384.55 11480937.63 26424991.86 16774802.59 22507102.73 18349347.35 16878445.82 22823663.59 7462751.912 7728091.589 11229241.28 22184494.15 16039744.56 15966346.96 15887516.73 16975017.49 18015847.32 10226152.27 18109044.6 11826522.16 16819393 15156638.1 28700527.18 12159955.37 21369314.75 10636880.32 24149214.64 10644264.91 8455667.342 8834833.219 5562797.057 7964150.462 7045300.863 6476058.468 7817384.361 7724554.245 8850462.97 9193853.044 13822697.29 11826035.44 11490431.14 12030571.29 12026875.86 12630887.72 23794162.47 24556284.44 12266852.86 11892234.64 20459123.08 21348475.62 18701385.67 30645843.59 31037838.12 22952194.84 12750297.31 9012507.114 8851939.717 13336408.16 29207985.03 24734465.96 15022727.89 17591059.96 32276524.13 13565825.94 13650264.47 21815347.82 16090641.83 16994784.8 12545772.15 11771419.13 19344249.21 12175180.95 12363056.31 10544723.98 10534645.53 7377184.233 7656534.831 6803719.917 9160302.545 - - - - - 1032.7714 65.5 4 1033.2727_65.5 2177492.54 0 0 0 2312020.866 2143035.663 3556103.655 2541777.577 1616107.667 3589128.033 3002112.006 3001432.696 2179114.093 3030559.663 2632416.359 3048287.638 2385696.607 3376756.801 3012578.604 3207358.253 2636483.504 4281745.842 1982812.532 2739050.176 2280600.614 1222493.347 3031041.961 1742138.371 3422054.596 3356223.311 2509613.608 2543789.743 2637734.525 3508352.313 2756082.929 2552686.314 2042359.919 3624235.425 3440602.441 2917907.155 4191989.821 3510470.183 2917567.689 3910863.581 1414356.474 1782712.066 0 0 7075134.022 0 0 0 1411361.337 1332865.867 2528981.296 2728671.019 2919403.756 3450315.513 3676682.48 4880943.332 5110406.447 3445115.409 3474234.609 2331395.892 2988767.062 3463444.067 3182350.261 3732217.61 2791362.288 2291161.962 2788399.523 3304038.792 1115252.723 1427826.273 2689792.357 3032476.571 3237934.455 2859337.252 3061873.076 2899071.089 3306805.663 3084326.417 2488672.497 2981323.441 2758537.088 2509261.753 3138780.675 3117783.276 2768395.406 2591344.378 2676631.821 2688338.233 1864978.068 1948134.66 0 0 0 0 396415.1446 0 1399358.697 1795379.497 3274638.95 2802338.238 2530398.383 3345511.283 3237919.772 3600593.072 3612394.52 2562505.821 3370615.701 2281718.807 3626356.054 2988018.95 3004046.98 3007878.262 2843304.615 3297007.183 2334121.435 3062687.386 1868822.107 1557700.457 2669011.071 2895024.302 3107442.177 3178738.772 3204580.944 2854666.912 2970450.945 2794188.093 2981146.334 2825594.918 2620184.479 3093885.435 3151262.054 2994900.4 2395528.951 2667708.343 2956718.149 2469299.124 1769795.023 2124022.356 441024.9698 1410854.997 9669758.263 0 1378491.706 0 2091556.311 2917587.372 3514930.354 2630665.832 2825297.869 2432720.218 3799380.608 2754025.639 3042482.871 2784523.216 2855780.273 2776341.23 2890351.614 2382000.44 2584782.843 3425122.63 2787713.001 3363225.915 3025956.396 1664053.67 1586605.494 2967629.914 2798485.526 3354173.136 0 3050831.755 2877955.198 2796625.397 5042417.159 3356305.521 3737123.012 2691931.822 3329370.946 2690267.66 3207019.334 2561027.985 2833701.205 2095422.623 1831565.943 1940508.263 1851735.111 0 1177668.124 C08175;C12712 Dexamethasone sodium phosphate;Carindacillin sodium;Carbenicillin indanyl sodium 2M+H;2M+H Multiple NA;NA 1033.2727 65.5 4;4 1033.7182_38.6 0 6270426.475 4835377.653 5299382.233 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4906510.784 3443148.071 6008929.957 2422770.87 5891519.74 7175247.865 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5855476.381 6701546.175 2946292.784 4764579.036 5513726.062 5342860.314 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312669.5954 7235792.385 4835798.786 5064115.272 4887869.647 5098006.218 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7902779.944 5542200.238 0 0 - - - - - 1033.7182 38.6 4 1033.7721_65.6 9250298.447 6970454.352 5378776.337 6733388.608 7428573.888 10438452.35 11423546.99 10842297.69 13989497.37 11096105.92 10902097.89 13518179.07 9374792.466 13044158.31 11058622.03 13254593.08 9950446.477 11188161.55 12305401.65 10354362.28 10866668.67 15102168.34 5823922.115 12459681.34 7268295.674 8694515.86 7883421.933 8882705.67 7958031.479 11097126.74 13982454.64 13480408.3 8931498.263 11669825.76 12260013.18 11770509.53 11721558.84 7092389.501 10531809.76 10933118.14 14116231.99 14759673.08 10826641.01 12394211.54 9110037.025 8438914.97 5657652.779 5167775.202 6386382.69 4757586.329 6111239.791 5964363.027 9081893.979 8365129.214 11731083.26 12202457.33 11381677.35 15081562.78 12846263.51 10947699.4 12232731.68 14178071.38 15108605.7 8943893.029 14869588.05 12939940.34 8626854.678 12112155.04 13263990.58 11768675.44 11008739.9 12592648.36 6047022.472 8381192.919 10224075.38 9040175.914 13660688.54 12069457.64 12169331.84 11334097.45 12217840.74 10589379.19 11031362.19 12641514.84 10152358.31 13268868.15 8890800 8629047.561 7053807.666 9267011.317 10305492.98 10067688.88 5951270.866 8686545.106 4784650.305 4581055.973 4158580.291 4752704.847 5568251.623 6597743.053 4530669.467 5508227.082 11137891.46 13450280.83 7835646.466 13303823.59 11512490.58 15571078.89 11103759.06 9516318.813 14347091.55 5826227.603 12717171.46 10876923.82 10909770.91 13262275.64 13135163.05 10413383.84 13745097.3 12818661.53 7305476.633 7197069.992 11797869.07 9525994.235 13079202.11 9659547.475 12945472.67 11970580.65 9050668.311 9889521.821 8752447.07 13342904.16 10871090.56 10990131.35 13468991.6 10304482 10449592.34 9217458.876 12533011.18 10310000.74 7581483.565 8600266.681 4957037.743 5419731.522 5855242.169 3756902.064 4266015.974 0 8299750.739 7354530.235 9589379.701 9078917.173 8811387.915 12218370.67 6805779.243 14137572.92 8386161.029 13177832.08 10603651.26 12126812.06 10551186.53 13804533.58 11455453.46 12930554.36 10251726.61 12714729.69 11136634.12 7832721.125 6704752.628 14742929.91 12126023.29 9398953.348 8501575.62 12175626.68 12737119.98 14121344.6 13636578.01 12694103.12 14630847.29 9618817.092 11042833.81 8715849.437 13048215.29 12254994.5 10645259.7 8545051.494 9695786.858 5152667.259 5956036.84 0 6521464.337 - - - - - 1033.7721 65.6 4 1034.2447_56.8 0 4572635.777 2272285.769 3629072.893 0 4711671.375 0 7679897.363 4214696.159 0 0 0 0 0 0 9094627.354 863763.4692 0 0 0 0 0 0 0 8675908.513 6085521.244 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5100215.808 0 0 0 521982.467 3192690.061 3331972.299 4895494.862 2870746.789 2719836.916 2898822.834 0 0 0 0 6958616.461 0 0 0 0 0 0 5307853.791 0 0 8424714.437 1947000.129 0 0 0 9338554.204 4558352.246 0 0 0 6524791.439 0 5080014.775 7819831.873 0 0 0 0 0 0 8011926.562 6101249.232 0 0 0 0 7524532.41 3931255.926 2374088.212 2711786.431 4131763.241 2823514.088 2874686.282 3490082.84 3877192.427 3479399.674 0 0 0 7957375.9 0 0 0 0 5240297.192 5157432.531 0 0 8712342.576 0 10097336.59 0 4263801.398 0 1150135.474 1625490.261 0 0 5581363.112 4573883.644 0 7399444.244 11108704.04 0 9273787.528 0 11228531.74 6840367.305 0 0 8459899.642 0 0 0 0 8115670.64 3226378.677 3576644.501 3781378.817 3502915.646 3676534.141 3715198.892 0 0 0 0 2032228.35 0 0 0 0 0 0 0 5005481.709 0 0 0 6866581.232 4631839.897 0 3974507.97 4232434.788 0 7793058.484 0 8828421.534 0 0 3827816.09 0 0 3743222.744 0 0 0 0 6579811.145 8460915.358 7897813.165 0 4346905.622 3681776.898 3317283.714 2170962.107 - - - - - 1034.2447 56.8 4 1034.2722_64.7 0 0 0 0 4801351.693 0 0 0 0 0 0 0 0 1923811.136 0 1663766.766 0 0 0 0 0 15077459.62 0 0 1582226.925 0 0 0 1591894.413 0 2083461.987 6892158.558 0 2198198.253 0 0 1865996.473 7945390.665 0 8450732.365 0 0 7908907.191 2261213.608 1270652.316 0 0 0 0 0 0 0 0 0 3160471.473 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7758373.382 2544969.826 0 0 0 0 10422677.53 0 0 0 0 0 3256174.98 0 0 0 2182583.886 2849266.738 0 0 0 0 0 0 0 0 0 0 0 0 0 2749886.666 2343408.359 0 0 0 0 0 0 0 2931120.327 0 0 0 0 0 0 0 0 0 0 1946858.407 7422363.718 0 0 8333121.008 0 0 2558633.714 0 0 0 0 1857827.564 8338965.892 0 0 1521656.135 0 0 0 0 0 0 0 0 2349082.92 0 0 0 0 0 0 0 0 0 2371197.792 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2025637.246 0 0 0 0 0 0 0 0 0 0 0 0 C04877 UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-26-diaminopimelate;UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-26-diaminoheptanedioate;UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-meso-26-diaminoheptanedioate;UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-26-diaminopimelate;UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-26-diamino-heptanedioate M+H-H2O Unique NA 1034.2722 64.7 4 1034.3334_55.7 2396869.575 2409679.845 2116585.323 2125664.012 2690851.861 2764377.874 3716171.079 3329896.097 3548241.276 6471218.809 3486297.247 3586354.688 3672318.237 5233415.961 2987637.137 3227527.923 3092281.355 3781843.62 7328984.143 6684218.058 2625118.201 7264897.518 3411247.5 3851970.316 3207214.142 3051311.384 6965456.385 2984567.723 2833586.129 2810866.514 3484904.955 3245589.73 3076613.819 2984878.275 7099751.946 7380961.483 2939300.76 7498503.283 7849907.243 6705052.65 3766665.038 3747342.144 4990643.839 2944036.678 3218144.344 3514345.094 2238734.431 1963931.798 0 0 836613.5129 1772541.295 3390970.256 3597604.102 3675509.362 3878652.669 4232813.435 4567004.867 4944086.383 3954586.575 4083881.097 4755515.01 4611535.875 4620199.905 8092921.408 3774847.346 3572273.597 3150269.773 4094173.369 8502910.515 3524692.625 3939588.922 2259004.701 3050571.649 3756898.277 2817017.099 3820475.08 4433188.296 3744953.125 3685754.171 3102550.397 3198379.363 2734871.671 14476015.11 3967586.425 6929182.307 2946519.952 4142215.931 4116263.694 3495574.845 3975449.015 4136157.305 3324880.077 2501367.12 1191876.078 0 1390335.744 0 0 1743231.918 3187434.779 2534035.941 2495282.904 4978782.868 3311188.079 4354712.279 5019505.501 4795743.339 6748688.795 2933129.198 2885550.293 4033341.264 4277706.909 4206218.911 4381283.768 4367301.612 4979522.851 3587870.79 3521332.057 4247353.662 1923412.621 2641136.503 3397436.731 4043960.52 3580196.058 3644717.051 5095390.064 3965661.023 3891212.613 3076213.038 4056257.133 4719933.882 3316819.071 10646455.79 10393600.32 4612127.038 3616172.114 3272038.812 3965647.302 3683521.121 7279677.087 3205684.954 1072347.923 0 0 0 1817914.75 1622097.93 2395480.985 3276687.008 3501620.023 4266195.941 3399526.321 3869936.445 3397018.867 5284689.671 4581055.937 4182388.512 2979444.166 4801846.74 4174041.986 4295365.805 2733634.348 3920556.408 3884211.287 3838203.607 4334970.575 2655675.039 2495615.444 10523051.65 3245784.093 3998685.978 3635055.456 3228956.97 8430366.394 4141654.422 3620461.887 3937250.282 3978603.936 8986617.629 3953344.539 4076593.879 9034170.002 4038816.749 3823050.724 3761334.138 3816214.346 1638649.92 1452828.984 0 2609140.946 C16165 (5Z8Z11Z14Z17Z)-Icosapentaenoyl-CoA;(5Z8Z11Z14Z17Z)-Icosa-58111417-pentaenoyl-CoA M+H-H2O Unique InChIKey=JWZLRYCDDXHXDL-VMBUZNOANA-N 1034.3334 55.7 4 1034.7693_65.5 8802420.405 4458944.802 5016286.613 4431827.627 8559848.803 5681408.888 8084645.202 12035558.39 11502610.64 14428071.4 13205432.79 12703884.38 3266714.197 12366776.47 11921481.47 11280035.49 12109934.47 5099951.652 13290896.43 11671023.04 8599538.004 12839699.67 6627186.38 5618519.523 9624628.564 9861938.006 8061114.195 7508249.651 7377027.677 13355358.57 12154090.8 12496418.21 9603584.099 10092569.14 13636832.39 6828325.069 7901728.521 12626283.4 12052658.4 4779297.871 11336834.84 9888007.164 12236239.15 11976302.63 6185385.37 4876379.494 5126790.191 5974665.963 3765758.467 5503474.551 7254439.667 6275111.613 5727453.888 5980885.355 5804565.279 13886517.53 10102948.4 8997980.283 10848067.35 13447660.71 14957055.74 12213335.84 17035657.36 10701477.03 11905698.22 7995450.926 3195539.158 9447776.471 13079544.26 5971499.042 9701952.368 11538003.16 6173990.631 4956559.208 6193485.149 8983095.088 10025862.96 4582789.524 6674853.385 8778240.786 10623371.92 8984209.002 14028558.97 10472643.87 12795935.02 11417039.69 12374674.08 10381984.52 7977671.671 11768943.95 10193946.84 11146694.97 8312445.489 4371986.949 4864626.478 6661043.516 5391118.473 4419557.753 5668582.965 5137013.724 4989823.744 2351639.277 5434758.791 8563561.117 9810339.939 10518150.3 6351092.859 9548984.315 14569759.26 11844934.51 11641932.72 9299427.168 10112928.59 13145336.09 9193604.953 11624703.34 12401372.07 13106388.15 12125132.36 12764705.35 7068969.513 5902986.922 10435364.24 11458866.78 13003439.76 13514524.18 10426823.73 10324659.74 14027277.35 9334412.304 9156071.352 6998940.116 8178670.873 9261840.175 10374927.78 6267376.571 11186622.49 8117605.537 10739202.41 11786283.98 4620117.149 6866824.493 3205606.543 5823476.749 5196573.344 5390885.433 5485303.985 5783493.996 3602092.824 5187924.935 6518243.799 4427994.819 8526523.739 7355888.616 7682390.197 11618623.74 13041014.19 6613545.712 10052020.51 10639732.16 8558469.217 11829126.42 9007968.353 13117679.25 11382058.43 7720550.731 14617733.12 4986927.578 8111176.06 14898301.97 15016763.9 13053355.27 6601956.006 10357967.48 10532637.19 11290403.59 13332314.67 13759240.97 11049561.77 10052044.07 9580437.678 8594062.459 15627177.25 9200356.571 5849855.247 9286569.904 5498568.96 5212643.474 4531850.098 5306265.961 5462233.001 - - - - - 1034.7693 65.5 4 1035.7722_65.1 0 0 0 0 3741618.502 2191340.3 1140809.93 0 1547857.629 2106791.055 2158804.265 1685342.286 1454085.591 1751577.435 1597446.063 1608332.572 0 1843161.354 2157281.478 0 1758850.878 2180012.791 0 0 0 2078449.016 1555514.1 0 2032760.949 0 0 1637456.771 1662988.783 1874412.37 2345160.829 0 1355119.173 1894871.273 1633276.88 1269948.797 1745311.262 1984936.181 1712333.339 1621296.255 0 0 0 0 0 0 0 0 1288701.994 1635027.255 0 3137502.25 1139935.522 1499806.824 3947293.999 1501124.734 0 2440813.571 0 0 0 0 1739452.542 0 0 0 0 1432510.761 0 625453.6574 1307618.499 0 0 0 5640998.94 0 0 0 0 1539103.694 0 0 1990307.145 0 3460104.488 4366711.857 0 1354862.967 1506421.46 1106639.384 0 0 0 0 0 0 1534648.935 0 5388483.667 0 0 1671569.426 0 0 2471794.747 0 1451461.667 0 0 0 0 0 0 0 2482468.024 0 0 5275773.85 1869247.318 0 7411907.286 1547147.502 0 1483006.418 3012442.448 0 2247614.708 0 0 0 1610721.871 0 0 2383172.829 1446995.266 2058131.197 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3406548.96 0 0 0 5621707.611 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1628205.12 3976308.434 2482681.188 0 0 2077955.385 5382132.429 0 0 0 0 0 1247537.308 0 0 0 0 0 - - - - - 1035.7722 65.1 4 1036.2404_55.5 0 1374831.296 1019310.507 2310015.091 0 0 0 0 0 1079710.096 0 0 11017368.17 0 3790085.926 6400861.333 9228093.223 0 3876687.789 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4486374.517 2284805.336 0 0 0 2286938.596 2265772.415 2164701.551 1745161.772 1182220.024 1865349.22 808622.4128 1507362.399 0 0 0 0 0 0 0 0 3118871.668 2387255.034 0 8758566.418 0 0 9781736.132 0 3978198.535 1126865.253 0 756724.5379 3844812.628 0 5481333.61 0 0 3713246.156 0 0 0 7113540.98 3325784.737 0 0 0 0 5351154.358 467662.784 2807051.699 0 2550583.649 1248092.068 1717227.858 2971033.084 3312413.216 789571.4381 2068061.929 1425789.228 1468965.475 0 0 0 1405042.167 0 0 0 0 0 0 0 0 14031938.84 0 0 4864106.696 2069839.675 3726285.474 0 1188999.904 5082891.393 0 2999251.204 0 6371418.068 1371376.832 0 1466551.544 0 0 0 10935832.92 0 0 0 0 0 4966732.685 0 0 1949868.09 1357237.774 2263299.279 2030434.14 2203841.035 2071793.214 0 533235.9361 0 605173.7155 1470784.066 0 0 0 0 0 0 3060285.097 1581005.913 0 0 0 0 0 2518538.43 0 0 0 9358941.799 0 0 4435466.243 0 4662003.447 0 4600829.124 2061258.005 3059383.821 0 0 0 0 1168649.519 980852.1315 0 2429152.808 1651768.074 1654170.982 1077175.107 - - - - - 1036.2404 55.5 4 1036.3307_55.6 2107979.062 1368599.661 2183877.875 2333430.381 2643356.052 2763343.643 3416824.383 3364565.356 4199472.774 2749925.112 2708287.511 3445158.762 3053208.894 3284826.536 3972537.102 3155749.29 3177008.177 3182957.185 3418140.206 3587971.128 3418739.269 3595132.932 2696637.17 4088527.757 2665446.326 2410465.231 3172181.217 2601051.84 3181253.813 3325877.696 3864324.713 4005745.179 3504857.632 2935552.053 3135423.796 3446713.392 3169593.238 3331883.336 4146067.476 3546393.57 3072833.663 3124141.217 2409290.303 3070845.088 3159581.451 2854015.02 1323104.996 1455847.919 840056.6282 2082117.24 1067525.789 1543633.171 2619528.371 2496053.517 3658780.193 3109373.613 3133203.362 3634600.895 3902004.836 4016888.492 2650984.208 4121376.625 3489169.934 3903698.963 3381659.98 3623725.484 2569300.875 3055859.766 2722543.364 3175810.694 2259118.382 3401178.134 2463897.398 2329760.121 3872873.795 3429805.884 4052948.597 3066275.431 3807651.84 3294788.81 3288105.022 3316342.937 3337497.748 3074369.56 4051975.785 3179821.915 3056760.298 3155385.788 2958668.908 2742481.272 3363079.388 3623157.319 3121313.667 2825112.83 1550383.61 1521248.718 1674231.415 1344217.501 2072754.309 1550768.216 1781485.853 2196817.876 3634316.023 3545573.368 3380078.692 3600661.56 3857705.937 3730200.063 3513796.651 2361631.135 2777661.33 2883838.099 3285429.615 3786135.839 3346648.86 3467007.537 4071693.444 3662868.228 2863406.155 3070048.843 2525971.196 2876944.938 3754789.58 3369245.409 2269866.717 2686332.158 3175226.222 3533001.495 2954975.003 2588711.921 3900298.842 3477716.024 3685698.982 3011392.866 3096667.913 3278916.995 3334612.411 3204066.653 3334281.105 3952166.281 3155218.242 3143956.893 1238437.684 1592913.053 1278006.091 1343594.241 1963397.07 1576432.638 2633044.303 2287266.128 2997662.854 4091454.96 3634073.015 3465515.756 3132520.93 3964707.697 3540109.53 3340333.352 2709896.835 3429295.903 2916630.387 3241010.045 3349752.255 3684313.777 3222272.155 3437356.759 3678320.664 2417993.493 2363051.178 3691546.654 3463804.331 3164181.757 2943378.808 3273371.384 3128735.884 2627691.459 3283815.526 2388037.481 3993038.058 4023210.616 3158665.815 3959313.712 3180206.124 3839017.266 3199316.127 3414928.596 2489112.254 1197535.307 1578888.657 1281584.351 2467283.585 - - - - - 1036.3307 55.6 4 1036.8269_65 0 16665700.2 0 1400598.61 2670895.59 2509680.906 2181436.43 0 2215926.502 0 3277296.5 2044781.842 0 0 2115627.146 0 0 0 0 0 3405911.797 0 2576848.027 2384499.629 0 2227629.333 2053031.858 0 0 0 0 0 2165479.534 0 0 2707513.486 0 2520012.94 0 0 0 0 0 0 2377181.154 2134510.145 3289448.482 0 1668603.165 0 0 0 963346.7095 0 0 3791940.583 0 4481601.736 0 0 4068744.2 4351517.208 5500109.047 3518434.972 0 2764560.179 0 3082249.861 3210623.305 3143309.054 3374865.478 1736679.255 0 479638.296 0 0 0 3268258.877 0 0 0 0 0 5257864.657 3314394.106 0 0 0 1681321.248 0 3934321.339 1204197.692 1862046.663 1740776.543 0 0 0 0 0 0 0 2682836.869 0 0 0 4371766.906 0 0 0 0 0 0 0 0 0 4255740.546 0 0 3724794.453 0 0 4381600.693 0 0 2808556.313 2887859.257 0 3510064.26 0 0 0 0 0 3179684.969 0 0 0 2574584.078 0 0 2660415.835 3551213.138 0 0 0 0 0 0 1376560.451 1414096.968 0 0 0 0 0 1967711.366 0 0 0 0 2232957.475 0 0 6171646.705 0 1481230.951 0 4380582.313 3374350.48 0 0 0 0 0 0 0 0 0 4648447.657 2890998.107 3262898.225 0 0 4535121.721 0 1458638.769 5609619.766 0 5234498.412 0 0 - - - - - 1036.8269 65 4 1036.8632_64.2 0 0 0 0 0 0 0 0 4848057.553 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4863706.041 0 0 1567652.586 0 1235605.063 0 0 0 0 0 0 0 0 4147061.244 0 0 2172507.753 3704047.481 3032413.01 0 0 0 0 3443810.18 0 0 0 0 0 0 0 0 0 0 0 0 1407587.422 0 0 0 0 3119064.209 0 0 0 0 3704602.664 0 0 3411472.017 0 4052865.275 0 0 0 2965836.44 0 0 0 3351068.444 3053888.258 0 0 3990553.825 0 0 3058339.217 2883443.8 2908885.364 0 0 0 4725620.198 0 0 0 4330065.474 0 0 0 2868537.256 0 0 0 0 0 0 0 0 0 2249007.315 0 2853540.32 0 0 0 0 0 0 3339947.2 0 6914299.859 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2276045.072 2590048.279 0 0 0 0 0 0 0 0 0 0 0 - - - - - 1036.8632 64.2 4 1037.6562_40.4 4007534.479 7529911.086 6532943.477 9563572.707 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6012221.259 2913363.501 14193165.25 12458629.01 4844401.011 9156587.576 12384835.77 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13311442.41 9335213.223 7483368.994 6630888.824 6686293.868 13078776.44 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3522043.842 11892065.49 7570270.393 5662787.971 10860229.7 12020168.98 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4426907.784 11662931.44 6405804.441 14512907.08 C20025 Gymnodimine;Gymnodimine A;GYM A 2M+Na Unique NA 1037.6562 40.4 2 1037.7865_65.5 19724144.44 5918202.739 9624224.282 6611167.8 14467045.14 12746994.45 17506203.13 21003018.09 17136378.16 16527393.68 19490393.48 8742034.248 16212030.87 20768424.91 18063099.01 20307351.02 17351523.82 23787814.98 14049882.26 23483172.22 11919877.37 17231896.53 10377702.42 11811767.88 11223291.68 9682755.415 20063731.57 12239190.54 9273162.223 16150935.68 22407117.09 16979706.9 10336944.68 16754666 17028492.35 15470227.82 13180977.62 22656103.17 22492904.93 11969881.84 20388363.68 13834543.53 17157145.91 23669564.97 14760023.45 14478136.19 6748179.443 0 0 5650823.505 6774193.054 6267254.919 11123289.75 12177147.33 17894072.69 22844295.49 16450082.45 25005307.91 19405300.89 17441573.77 19176054.06 28489868.04 22020846.24 22474544.79 17294420.61 10523443.88 24343347.86 15119502.21 14344448.12 12165886.48 14955428.33 22330963.87 5800033.302 9837783.897 15376982.71 21129086.82 14047592.48 13599550.4 21620305.1 16496868.09 18107864.46 10474725.32 17474098.39 20867527.76 20377295.79 19961950.1 14711498.49 11590457.41 15490972.51 9260972.881 11495258.01 17676606.99 5918997.438 7409870.664 5110918.911 3655533.572 5891462.654 6945368.252 3252986.814 3084049.594 5333914.175 5544935.917 9741605.182 7373395.263 10024736.82 15824714.41 19056583.99 16816771.72 18906102.62 15014632.71 20577646.2 23935151.72 26020269.82 23299748.62 20885874.3 21908616.21 19458391.29 13462344.37 22350344.03 20278417.92 12420723.84 8156899.193 13403742.57 17063031.13 11199929.6 13898291.7 19429490.94 22459788.75 18405419.56 13794273.33 15508880.32 15674320.51 19762227.4 24376926.12 19698225.2 12018158.83 15778866.19 24601334.35 16624180.22 17296115.27 7826004.231 8100165.199 5938839.257 4222546.514 3081060.675 5581194.638 6245250.03 6386403.982 7367466.624 7567172.127 9048475.52 12974081.32 20359466.07 8932049.152 13589747.45 11700913.66 19632494.93 22156701.63 18439654.97 17534287.32 16539455.73 11610660.79 10721992.01 15099854.71 20736813.02 26766137.69 8951237.26 12665545.23 7339242.82 17726142.29 19671626.57 22557356.02 14496211.35 25618786.69 17154418.67 18514002.84 25172699.79 20080579.94 12004718.61 13029994.03 20251714.09 16418630.24 25319271.49 18741962.14 12552165.58 10261224.08 9904770.826 7317647.333 5940782.813 9023322.067 11459385.12 - - - - - 1037.7865 65.5 4 1038.2893_64.9 9430870.321 12449941.07 17127555.12 17313720.21 10324935.45 16406556.51 20635264.52 17258919.54 11119358.74 15195233.49 15008914.36 17600458.45 14594991.73 8238906.085 13134343.39 14557349.3 0 19884991.15 16975047.2 16345666.07 0 18527265.7 14598214.74 16595346.08 16119614.67 16376597.92 17477989.42 18266791.61 0 10556640.59 0 15378420.1 16538181.52 16376473.24 14657508.17 13371684.99 14202689.03 14372183.37 13307298.36 20636952 21938183.08 18473446.92 13837627.71 16537987.24 14937621.32 18808626.67 17075179.13 10168331.77 15173878.46 13530611.57 18437582.5 19326535.88 19271570.41 14166893.78 18491196.11 16556623.7 13145605.94 18022853.35 18741457.63 15384516.42 20478243.43 19514475.42 19260158.31 11189671.43 18813502.73 18333669.29 12101587.15 14283042.36 15340416.37 15451549.81 15337664 9213584.812 13660669.22 11937207.15 15148480.03 16519972.77 17471348.7 0 16410098.11 16375480.74 16320384.91 19961013.11 16643275.63 17913746.92 15494628.56 15943013.34 12587979.71 0 9494085.807 0 11548653.31 15888517.5 9394237.228 0 13017153.68 15215872.51 12857352.86 17713009.4 15609648.53 17398953.31 10055220.1 14532645.16 13810104.68 20257500.11 16701207.09 12998178.58 18619292.13 15958589.58 19645076.3 12280750.36 16705417.28 16284833.25 10829122.77 0 15459153.28 14476018.72 13721045.19 14919300.13 18277771.92 18401892.6 13393239.04 12278117.72 21222259.13 16046977.06 18254652.5 16507072.22 15656900.41 14772201.63 14643721.54 14115845.64 13976653.39 16575857.51 14122589.29 9964141.119 16051475.82 14618246.44 12527793.46 15328511.06 19204133.42 15332236.19 20119498.15 16734322.01 10184697.47 15639920.13 18112887.14 19167583.7 15164870.1 18286948.58 14489973.71 15553836.7 13892171.19 10211976.14 15661600.5 16575460.99 19684393.37 12738859.66 13567925.74 13739021.53 18746672.29 9970455.616 8105806.163 15832050.75 15924359.35 20660788.05 15211007.94 15557501.22 21197154.44 14616136 14932855.88 9227602.686 11201145.1 20666729.26 18705676.21 15459899.62 17404623.32 14529347.83 16612793.88 17820598.01 18250552.33 18255462.65 17876580.38 22491911.35 10967975 0 10813765.53 10229707.69 16238906.65 16773482.31 13980223.04 17190089.67 0 C05260;C16331 (S)-3-Hydroxytetradecanoyl-CoA;OPC6-CoA M+2Na-H;M+Na Multiple InChIKey=OXBHKMHNDGRDCZ-UOBIXJHKSA-N;InChIKey=VWFUYQVGVAEVNH-ZAPFENOOSA-N 1038.2893 64.9 4;4 1038.3083_64.9 0 0 0 0 14406542.52 0 0 20594424.85 16552320.48 0 0 0 0 4892359.738 0 0 0 0 0 0 18061874.52 0 0 0 17901022.71 0 0 0 18824680.25 0 0 21326509 0 0 0 0 16754923.26 0 0 0 17415991.78 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20259236.23 23080385.65 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18821430.45 0 0 0 0 0 0 0 0 17397747.14 20456407.69 0 15655401.39 14180259.25 19593808.5 0 0 0 0 0 0 0 0 0 0 0 0 0 25601488.57 0 17521065.46 0 0 21882861.27 13949599.06 0 0 0 0 0 0 7200267.019 0 0 0 0 0 0 0 21774835.25 20656675.66 0 0 0 10685629.99 0 0 0 0 0 17560991.71 0 0 21295939.11 19602803.61 0 17599096.32 0 0 14965637.63 0 0 23966440.48 0 0 0 0 0 0 0 0 21429387.86 0 0 12249600.36 0 0 0 20845444.18 0 0 0 17243455.23 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15108530.79 16791040.04 0 0 0 0 0 - - - - - 1038.3083 64.9 4 1038.3249_63.4 0 0 0 0 0 0 0 0 0 0 19240200.12 0 0 0 0 19173576.06 16709742.43 19926117.48 21376048.08 0 0 0 0 0 0 0 0 19845680.88 0 0 19992461.35 0 0 0 0 0 0 0 0 0 0 0 0 0 19823280.07 0 0 0 0 0 18015248.65 0 0 0 0 22772682.47 0 0 0 0 0 0 0 15072272.84 0 0 18199458.94 11065515.98 0 0 23409929.08 17142571.8 0 0 16403748.21 0 0 0 0 0 0 0 0 0 0 0 10683065.48 0 3221707.037 0 10771187.67 0 10987446.63 0 0 0 0 0 0 17570191.05 0 0 0 0 0 0 0 0 0 0 0 0 0 16226782.58 0 17697557.42 14725190.98 0 0 0 0 0 24618181.6 14211066.17 0 0 0 0 21342278.31 0 0 0 0 0 0 0 0 0 18905030.48 0 21167463.15 0 10698302.66 0 0 0 25526180.42 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20314023.96 21910305.71 0 0 0 0 0 0 0 0 13786896.55 - - - - - 1038.3249 63.4 4 1038.6574_40.6 4715821.438 0 2885007.807 7932474.082 0 0 0 0 0 0 3647845.456 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5892001.473 8479766.142 3524945.095 2297940.021 6161817.734 6264653.444 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4101575.736 8160763.506 8184798.494 3901804.19 4021583.961 7331815.526 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3876903.498 6603421.261 5424170.462 3797172.563 7879712.227 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1315571.692 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7306897.85 6014984.716 5556470.694 11307652.62 - - - - - 1038.6574 40.6 4 1038.7854_65.5 9203838.013 3721009.418 5095766.468 5051890.367 5281634.41 7792003.392 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6795042.488 9496199.821 10745600.27 14269413.69 12915809.78 19454967.76 20426037.49 21271105.74 25078275.29 22045272.79 22429764.46 20395532.57 22070570.43 25582793.21 27084727.15 26240219.71 21088322.1 20214539.15 18337451.38 19015878.23 22653750.52 23207956.54 22236638.68 22194159.14 21693969.39 20329468.71 19654690.22 20911589.48 30521565.05 27987997.82 22896616.05 21669730.5 20147976.78 25657929.4 26409296.91 20937453.83 23114035.74 26189345.43 20083817.65 29056798.95 22721066.8 16461144.49 21028362.59 22006706.02 13112059.04 12082714.46 14019868.96 16328782.66 - - - - - 1042.7977 65.5 4 1043.3019_65.5 12661367.44 8684713.268 7376614.428 7531920.507 10952484.15 4553419.173 9072692.636 7366379.147 8320290.353 10608563.74 7297623.748 7774681.005 7361939.311 7560274.497 7650479.399 7638938.421 6412277.943 8622127.654 10052251.61 12172116.69 7485261.136 6750328.706 9155392.774 10774866.09 5402332.236 9439602.499 11317409.18 8074031.359 9106723.614 9260326.697 8452704.474 11426243.23 7389337.321 6534551.617 9140181.27 8767790.075 5905480.142 7969011.92 9531404.25 10371373.09 8256727.794 9380470.792 6540139.095 6601302.218 6083183.717 6088840.407 4935677.964 5686910.311 6683657.964 8254231.638 4166595.123 6380540.026 10949639.81 7678921.755 10401639.92 10020695.2 9114289.954 11944955.45 10012224.93 7028387.795 10017479.77 10110150.36 11333217.02 6752066.078 14231696 10956477.3 8801071.303 10751266.84 7084938.909 7975062.332 11648133.78 7768809.496 7371583.247 6995737.334 7519993.785 8558738.965 9014346.6 8111036.857 8336975.198 8144911.976 5976841.145 10220606.07 8727074.867 8314955.536 9052341.101 5220575.574 8340428.105 8521388.267 9744033.085 7150165.248 6268688.113 8311195.048 5626272.69 7015733.403 3730228.476 4574064.635 5301304.491 5794597.454 6064383.977 6159667.007 10165384.59 7956151.643 7004469.036 8041671.889 6409525.236 6769223.266 10652221.94 9990246.403 9026290.246 0 6444287.267 12269207.73 8407513.702 10513094.89 11464105.92 10887038.8 8709885.249 10394524.2 7706195.314 7298542.291 7821394.098 7885281.842 7036764.555 12117149.94 8626632.365 9264068.91 8208120.126 7417757.64 6231111.393 8775813.544 8823761.53 10951994.58 6158582.376 5003702.794 8807402.818 10158255.39 8522816.856 7715803.941 7478362.725 7622638.909 8029427.104 5051725.645 5725511.154 4413518.314 5891803.758 7488522.517 9648075.911 6150503.43 5580347.889 5818397.312 6509164.357 6968757.856 8966826.866 8845019.917 7250251.192 7426072.626 11728684.42 9586153.34 11999356.29 9395241.146 8247497.189 7341713.386 9458351.224 10742540.46 9767004.855 10964296.08 8428115.24 9274436.037 5632167.16 8293364.085 8672774.118 11669578.94 11347525.05 8746536.557 7781663.843 7475131.745 9160718.354 7832905.062 3737093.415 8125334.781 9419037.53 7313855.115 11319243.33 5931737.45 7199602.173 6501443.319 6320737.956 5347644.491 5722384.215 7043463.123 6207859.913 C06432 UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanine;UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanine M+H-2H2O Unique NA 1043.3019 65.5 4 1043.7054_38.8 57565029.6 73836168.06 59710637.89 62331899.98 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 49082383.77 58795533.79 58618438.65 46102044.74 71043718.06 78730141.56 12744304.48 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 89654662.49 56679615.48 49564075.62 51867403.79 54748482.29 62650227.48 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53425923.84 75428167.73 56434978.7 65075111.56 70413611.13 66320662.32 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50529388.59 66299440.54 49425322.4 66414772.69 - - - - - 1043.7054 38.8 4 1043.7426_28.3 0 0 0 0 7267980.344 11249173.54 6474113.136 5360370.589 5292704.021 9361188.206 8189348.245 6893994.459 0 7484232.039 4416895.991 8773334.505 7725452.85 6991320.106 6150782.457 6919528.113 7432711.842 8623325.527 11375845.41 3547775.141 7011420.754 8972414.202 11700231.15 0 12217537.36 0 5966715.852 7044125.386 9193260.823 5187138.036 0 0 4135589.314 6358749.239 11000098.84 8249685.302 12379235.29 9925121.966 9928611.368 5640847.808 9521018.645 11284155.87 0 0 0 0 0 0 4466048.638 4140613.348 3180079.661 6735965.255 5906541.345 5350549.718 4238000.053 7793247.588 7584265.732 5793277.189 5308206.904 9254772.817 5442008.144 6897957.571 7191593.813 8824266.946 13046538.25 8242148.851 7508956.416 11174187.15 6274189.053 7995408.087 11148006.01 7439068.396 7814488.268 11969726.01 8424572.981 0 6266862.069 8430782.767 11809829.54 5204193.077 7008235.176 16284793.65 13212356.2 12610868.48 8545653.787 8895758.094 11830971.06 10288163.42 10857882.99 9198597.805 0 0 0 0 0 0 6187020.729 5183120.733 5535237.41 6648427.811 5462278.985 8375617.277 4978767.896 8163115.786 6665142.575 3848592.506 7492771.912 7399779.112 11708705.17 7731208.145 8127502.311 4996172.736 8599894.664 7003897.315 7762488.439 8947296.912 9073231.158 9977288.158 4837974.851 5295111.596 10508857.75 4149297.854 9435862.081 6729250.898 5630412.361 12852884.09 13240911.4 10714935.78 10842025.14 9462280.116 7264976.21 11543777.99 18716257.45 7703779.234 12308927.83 7096300.588 10474764.48 10786709.46 0 0 0 0 0 0 5206615.87 5133565.073 4943279.563 7005261.608 5692971.886 5766765.018 6995002.909 9053639.342 0 0 4217577.427 7929232.986 7757907.797 9768255.351 0 0 5774179.081 7183202.826 6488967.754 10473289.7 8077136.421 6103979.551 9156009.416 7818380.681 6258092.108 11161833.96 6517505.088 9319745.711 8033067.306 5453716.431 18846074.6 12086975.62 5222676.784 9809089.322 11893225.68 10146724.69 7761686.927 9652139.865 8912185.462 0 0 0 0 - - - - - 1043.7426 28.3 4 1043.8035_65.5 14373061.49 13410801.43 9576979.891 9207539.165 9329379.092 9850410.827 10077404.84 10995656.38 12669322.01 11454284.46 11663064.8 13800654.11 11792710.15 13206675.35 12995470.13 11222518.28 12595531.13 13738988.96 11543393.88 15766186.11 10939921.3 12157858.68 14269704.49 9661430.204 8247774.555 8946253.357 13924656.36 10253738.98 11889513.97 11802090.92 12726543.12 15472611.63 10586762.38 11983703.59 11374103.94 10307116.73 7190061.59 12381880.97 12274988.66 12278233.98 17493318.81 12064765.1 10382706.71 12268298.67 9097904.904 10025395.72 9021844.67 7780053.516 9884936.745 7727136.759 8700025.219 7568937.749 11790239.5 11009952.16 13942523.55 14448587.6 10940374.76 13741075.96 13427538.1 13922746.12 15788787.22 14531344.9 12639973.26 13248946.09 15113457.56 8853889.246 13541758.4 11330956.72 11239350.17 9848614.563 14929575.02 13241654.34 9811495.033 9157509.904 10663535.93 10273541.36 13457157.8 15173946.37 11657397.97 11656969.12 12601684.83 10918245.91 13858028.23 13986322.36 13486026.62 9381906.272 11097128.36 11975665.3 10829660.84 7930506.602 8678887.532 13365935.82 9728770.863 8331678.001 5296762.623 8629087.558 9436841.963 7096631.383 5209632.011 11694641.23 8022369.793 8049421.914 10865321.65 12645422.62 10868615.09 12429149.29 11239742.84 11434783.74 10095968.36 9159038.436 11351275.34 17844877.64 15700332.3 16660091.66 15385011.5 13434309.69 12814000.52 11721599.8 14044675.73 9939622.283 7565200.027 14352306.92 14123517.26 12628603.67 11223683.35 14652648.49 10686294.2 13969142.01 8549720.974 8722916.575 9500032.399 11422889.49 8701644.368 14043978.89 13784118.82 14221187.61 10584277.04 7052468.608 10900917.13 10049008.63 9524897.855 13136452.75 10764998.35 9056309.322 11545482.38 8266534.818 8774147.666 8871821.68 8405994.189 8588314.904 13203405.35 12259914.18 11499194.79 13002589.8 8442266.754 12914280.15 14537560.09 12289945.7 11042778.91 9280705.522 9101945.733 13320397.26 12031756.76 16674390.99 13397401.5 14335669.21 14934442.09 12678495.36 10124725.97 7915784.771 11404396.75 15657402.21 15468771.89 10689267.38 10352185.32 13167442.78 14696664.75 17974318.69 9087055.453 9539868.425 13311780.51 12469998.97 11615758.28 11008637.98 8808699.8 8138102.671 9907817.858 6475224.772 8644247.191 9576715.396 9958621.821 - - - - - 1043.8035 65.5 4 1044.3627_55.7 0 0 1940827.695 0 6076108.612 863188.8578 0 0 0 0 0 0 1197354.699 0 0 0 0 0 0 0 2924499.872 0 1238787.321 0 1111610.939 0 1214998.027 1248161.683 0 0 1385249.247 0 1056702.429 1273340.154 0 0 0 0 1298431.477 6905320.845 0 0 0 0 0 1148752.97 759316.7385 0 0 0 2424809.99 0 1374507.333 5757755.417 2114638.674 1950066.033 1613515.909 2239263.095 2272040.126 2221982.972 2297286.941 2397332.862 0 1387833.25 0 0 1547405.434 1872720.073 2355425.801 1480689.33 0 0 999856.9601 1497528.83 1700480.962 0 2445984.738 1452454.26 2132729.842 1243583.383 2668886.89 1630438.301 1903206.178 1675766.209 1455717.871 828401.1785 0 1372115.382 1473127.512 0 2014352.626 3337204.014 1311945.152 1383051.939 645070.0889 1985018.201 0 0 1338797.973 2508005.223 1578156.488 3923081.467 0 1881231.041 3081582.859 2245342.087 0 0 2159176.196 0 1752217.647 1526881.895 0 2458492.825 1530407.811 1928495.096 0 0 3217969.129 0 11015903.25 1270658.006 0 2293398.328 0 0 2428048.098 1553336.945 0 0 0 1203988.697 879396.9034 1577109.907 0 1771239.782 1682149.112 0 481800.6008 0 1917348.522 676653.2121 688239.1256 0 0 0 1571585.75 0 1886836.411 1806152.861 0 1508019.361 690878.4558 1272264.7 1583903.192 1482886.67 0 0 1566565.828 0 3471578.955 0 0 0 0 1831952.07 1735433.999 1475486.17 1408354.939 0 0 0 0 2052729.133 0 775853.6218 0 1372478.639 0 0 252780.7169 0 2005760.847 6042657.48 1076457.314 1885247.679 1333725.486 776930.9625 0 0 1777711.46 C07297 3-Oxopristanoyl-CoA M+H-H2O Unique InChIKey=NQFYRDGBRBDQQG-ILYQRJAASA-N 1044.3627 55.7 4 1044.6071_23.8 482340.4646 952388.1966 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 93291.42771 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287746.6208 5057797.078 963944.9456 2109641.432 252374.1521 3720462.612 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2469702.497 80176.76216 2092087.096 1569852.744 521528.4464 267860.2038 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 446225.3052 784267.2302 1486648.349 2424924.678 701730.0623 522063.4814 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 543214.7487 1917847.12 1070306.887 - - - - - 1044.6071 23.8 4 1044.7072_38.9 11285405 37457010.51 33007421.55 28788587.81 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31910763.03 20384481.46 11320259.25 24847907.55 19008991.31 31820635.15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19387348.29 53812546.24 23824628.79 29840055 33961804.03 37494658.95 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1567495.638 0 15591650.82 20826750.19 32256747.35 21585001.9 29233164.53 13176364.65 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24844242.91 32248365.98 24317213.3 11589629.56 - - - - - 1044.7072 38.9 4 1044.7468_28.3 0 0 0 0 5869623.225 4077227.099 4785845.979 0 0 5794311.848 3354053.239 8766547.76 0 4132613.578 0 5142243.584 5001443.182 3863359.74 7521152.887 4343973.095 6757672.126 6201171.666 5555488.77 0 7516881.046 7941022.321 6531554.745 0 5540742.766 0 6330409.443 6258366.32 6823552.197 3224012.511 0 0 0 0 7842135.746 0 8527653.509 6201412.797 7709029.854 4659856.618 4371537.281 5802807.264 0 0 0 0 0 0 1802169.726 2068332.008 0 4968700.732 3853127.323 3459498.674 3322047.555 3625619.263 7458775.379 3345194.186 3332702.085 5953113.381 4491066.866 6755586.029 3416071.047 5307592.88 11526709.52 7469625.896 4472369.206 7894844.579 3890438.34 4155383.208 7078022.178 5870530.858 5040288.857 7771611.614 5596185.716 0 6704360.049 5395579.917 8293092.962 7182265.742 5174942.878 12362040.73 9350522.24 8502053.049 8141099.089 9498701.903 8299837.86 7492247.626 7346674.715 4068358.353 0 0 0 0 0 0 3253969.736 3500991.099 5273337.573 6442943.649 3309002.671 8321976.006 3425049.186 7734545.849 7230961.666 2832162.894 3372216.706 4485403.19 6367735.494 4115405.945 3801750.541 2702643.962 5620494.255 5397979.926 0 6750903.125 5838584.805 4677082.074 0 0 7558751.862 0 7838209.476 6724938.051 11555749.29 8887587.177 11246118.77 6123402.179 9414067.787 5874057.36 4712850.615 7981294.095 9199225.24 5807271.078 8971345.924 4870608.745 6430451.808 5489731.595 0 0 0 0 0 0 3377247.175 3645757.354 4728414.458 4616121.574 3651639.295 4795895.214 6026778.973 6241913.922 0 0 0 3973008.656 5284988.398 5996149.473 6754147.426 5087138.769 0 4851113.453 4564440.21 6736016.364 6322353.198 4780504.255 7152861.855 4430608.438 4489936.907 8542424.521 5035219.103 7180073.853 6164803.434 0 16087078.91 7794285.373 0 6366846.795 9724177.24 5720117.369 4487805.732 6296543.624 6236242.895 0 0 0 12143847.88 - - - - - 1044.7468 28.3 4 1044.8043_65.5 4082517.048 3269669.543 4065011.645 4339267.773 5498517.01 6283341.466 6723122.897 4623562.76 4700866.727 5591434.475 4853790.542 5294096.191 5371838.621 5888952.722 4650454.082 5800352.618 6679997.186 5925387.74 4312544.44 7251950.468 6521743.143 6863958.172 6403672.535 7111930.135 8127341.419 0 6929791.321 5527247.762 6670799.682 5280349.241 5775048.565 7129522.526 5867561.553 6455942.043 6029560.842 5340532.737 6221568.411 7212757.185 6255509.65 6550133.339 6409321.66 5499320.682 6308299.15 5466989.957 0 0 2904973.88 3628676.812 2729653.954 2800364.979 0 6813134.29 7799880.992 7982597.784 5982480.875 5199574.516 5845859.988 5769285.446 5892837.485 5474353.638 5866671.465 5483093.432 6276400.092 5594072.297 6512388.935 5611297.472 4832095.77 6007772.005 4506595.295 4916884.084 4455916.175 5283806.714 5635234.729 7026155.854 5240446.878 0 5474619.936 5897849.988 6224031.129 6040792.614 5329408.716 5581326.016 5367527.054 4961333.391 5453786.204 0 5931781.777 4662200.494 5852393.274 5210441.408 6034643.476 5839120.34 6714956.71 5897859.471 0 5038063.463 4027797.919 3246965.407 4494020.631 4661231.206 8212010.553 8649711.599 4498791.599 5946833.807 4986504.522 6307503.338 5048067.488 6794797.98 3919840.481 5379098.576 6287810.645 6809410.334 5232587.751 5356217.109 3865800.376 4425579.172 5646322.363 5895177.532 4956363.067 5872449.614 7136218.312 8217990.898 5220910.185 6276419.924 5361705.189 6536268.819 5358637.519 5997554.942 4785180.681 4387653.224 5216824.917 4419966.269 4598922.401 6172190.627 5238112.617 6047406.45 5029733.589 6175387.254 6611137.011 7252795.168 7189456.987 9309442.23 4730990.127 3956776.525 3399766.155 2554411.776 3148780.003 3916961.895 6332745.902 7586534.365 4706660.779 6608175.624 5595110.435 6515359.282 5649393.83 6597343.303 6220487.145 6688193.743 5426469.348 5124850.713 5507175.495 5534066.677 6107761.458 5698089.807 5421529.86 0 5199860.955 7292527.885 7496903.526 6366566.644 6306771.717 7608895.654 7036824.634 5163524.938 6361625.095 6096807.721 6758446.81 6956954.913 0 6470029.621 5782243.964 5591980.207 6574092.749 5149734.959 3642791.684 5901205 6526997.3 3327140.049 2930005.424 2421658.512 3802363.992 - - - - - 1044.8043 65.5 4 1045.0745_61 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1826056.704 692054.8227 0 0 0 0 0 0 1658444.498 763263.5707 764539.3701 0 0 0 0 0 0 0 767270.5238 1056320.256 971533.3769 0 0 0 1302594.994 768527.9725 0 0 0 0 0 338682.5163 0 1087851.289 0 0 451052.3595 0 812863.7071 0 0 0 0 1078989.163 1544466.732 3893420.351 1285123.588 713399.7007 530363.1105 0 1686549.698 0 0 1320702.684 773294.524 0 750160.8876 983220.1538 889206.2213 677500.2804 946329.1657 1229463.943 954879.0125 929390.659 1178723.812 725245.9937 652311.9049 900430.0047 1044811.225 708352.2787 1430316.736 0 637808.5511 0 0 0 0 0 0 2224177.782 0 587723.07 0 807347.9146 4940297.205 819841.024 692174.6481 699231.4115 0 0 0 1009492.561 802231.6784 0 898965.0802 765237.1509 1046871.662 654164.1586 1530513.725 0 0 1395902.513 0 678205.0603 777823.2025 637157.7231 0 1458183.942 1487979.754 1164130.278 0 819885.1771 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7294742.96 8749699.292 9437251.378 10299313.48 8227957.986 6902293.689 8874619.558 6945963.923 7169488.072 7632247.901 10738603.25 10045700.36 7618753.045 8913053.662 5463384.454 7667372.231 5557345.101 7529068.021 8944703.892 7609054.972 9674173.609 10840575.35 8001751.833 9618943.986 8914222.169 9392954.001 9638073.69 7917306.081 5411939.046 8668388.934 9894645.941 9292398.313 5994491.096 5752086.716 6474352.788 10269226.07 5568484.72 7154068.117 2652740.834 2712241.053 1871630.905 2730155.543 3246521.819 3045780.791 5817586.483 5102440.049 9781341.449 9107379.569 9338364.006 8453337.223 8588344.638 7043871.567 11240887.07 9303582.216 9957502.617 8984841.389 10339452.98 9294511.111 9426547.206 8275691.653 9571929.096 8903864.597 8338630.264 8415637.543 4429644.508 4302132.022 8457495.625 8751609.762 9148490.264 7767428.463 7790645.552 10381069.05 6964959.048 8803056.903 5964456.862 8264462.931 8676245.918 7342543.257 8729241.577 7465149.325 6193948.723 7696552.084 8287763.307 8976784.819 5452783.285 5266747.053 0 2783408.294 3514222.514 2691406.094 3599361.8 2771654.858 3877891.624 4595877.773 8344708.345 6724736.638 9255582.128 9189317.316 8909706.225 9755817.116 10122752.5 5687458.086 11265524.09 6992898.904 11531078.2 7261789.373 8133952.216 9279059.895 8800295.7 9225033.927 9592877.866 9320827.32 6073257.13 4413266.162 8918409.003 9775941.207 9002713.833 9136959.694 7245142.588 7576860.301 7771068.144 6911536.437 9221248.22 9500352.897 8733034.363 8957254.104 9303059.361 8199410.706 7375266.832 5716139.926 7931583.332 9319126.028 5807554.928 5193365.956 2606212.918 2426423.265 4795915.658 2566125.87 3665094.907 3863229.584 6052112.637 4928547.733 7214148.104 8349271.051 6582364.812 9657648.226 7583357.814 7427386.994 7483334.352 0 6601072.074 8099326.72 11600592.69 11844713.07 8108895.54 9492996.645 8728608.126 9194845.71 9999008.821 6388878.985 5679176.642 10060214.01 9273856.825 7640160.241 6198822.158 7203983.199 9511426.72 9293311.466 9578437.658 7031224.191 10317519.71 6341717.803 8402249.362 7957683.156 8320753.426 9177351.093 8358104.624 6314948.616 5997793.135 4729931.486 3902042.933 2884845.314 5529782.087 - - - - - 1066.7638 65.5 4 1067.2662_65.4 2510923.256 0 1427796.802 0 2444121.26 1379598.883 2126902.176 2128180.5 3100292.482 2960486.938 3771172.352 2744163.129 2172927.252 2862103.884 2674279.479 3560549.042 2272929.748 2324392.241 3668005.531 2547706.849 2130995.208 3279473.81 1766793.174 3291279.281 1466359.772 1709775.244 1766794.14 8940450.048 3544584.477 2934427.901 2868082.145 2554820.496 2664131.309 3577798.112 3542381.31 1303784.876 901437.8667 1905837.867 2321592.986 3033778.099 2663289.909 3184433.174 1993430.304 1771321.779 1057320.008 1723222.565 0 4182057.361 0 0 0 0 1555004.148 1812889.447 2093389.888 1125330.585 2956436.856 3487032.543 3002498.904 2383711.984 1429520.814 2754554.449 3344104.713 3353674.051 3128686.234 2796146.418 3134476.413 2112073.025 1726960.694 2610878.89 3348567.288 4587320.815 1592318.329 1725216.137 1270094.294 2019789.866 2396781.798 2887317.417 1913801.924 1986641.141 985667.2063 2169457.758 2743153.305 1289771.902 2352056.144 2536536.713 2622223.226 2380849.693 2378243.362 3735091.472 1616335.463 2487918.497 1396330.501 520896.2793 0 0 5773703.549 0 10156906.07 1884399.518 1658493.538 1227217.3 2889659.038 1371596.097 1792252.302 2820962.955 2280699.455 2944947.838 2420196.174 2311571.435 2965152.254 1783758.315 2274288.845 2038239.557 0 3108350.455 3089678.335 2647518.525 2071868.196 2400128.39 1218289.1 0 2287201.676 2885543.108 1612664.88 2301177.137 2453580.725 3031226.428 2630073.121 1756799.589 2224473.205 1980469.088 2890325.417 2530579.885 2378856.951 2138418.938 2660450.336 2832739.74 4407113.954 0 1964130.709 1877159.542 0 0 0 0 0 0 1368919.27 1541316.93 2398944.401 2873117.676 2430356.72 3177720.644 2018203.173 2181320.473 2477511.653 1824409.517 0 2431264.653 2196459.207 2313312.6 1850391.672 2576478.474 5627257.297 2233622.65 1989367.514 2008831.148 1168013.251 2960920.116 8355994.735 5370829.465 0 2431155.289 2780989.808 3014644.29 0 6565122.068 3389321.888 1743814.803 2249208.086 1978439.429 2476020.709 2269931.916 1662886.978 1600007.658 1330808.006 2865913.385 1154640.324 0 1016966.812 C02539;C10465;C16337 Fenoprofen calcium;Iridin;3-Hydroxy-OPC4-CoA 2M+Na;2M+Na;M+ACN+Na Multiple NA;NA;NA 1067.2662 65.4 4;4;4 1067.702_38.5 18897296.59 11067508.9 24198953.82 22649444.07 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10632949.18 16999270.51 8610209.912 12736101.65 21521769.5 19265343.79 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18620393.31 10871347.95 14840344.8 14570896.54 10107570.18 23824403.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20292226.45 6289298.322 15593457.63 13031411.59 25665623.05 13589897.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15125873.98 15590366.73 10726911.25 13930761.99 C03916 1-Oleoylglycerophosphocholine;1-Oleoyl-sn-glycero-3-phosphocholine 2M+Na Unique NA 1067.702 38.5 2 1067.7625_65.5 6776759.64 2676787.087 0 2231475.804 4813092.571 2942424.087 2593024.885 7406428.617 6823154.273 7215550.999 7532385.656 6729670.617 4979537.567 7184007.348 2203466.17 7844804.086 4429289.078 5988380.287 7276991.225 7364885.174 5378790.905 7894378.59 2497587.369 5709428.01 4768526.529 4679475.587 5051586.308 5254383.635 5514985.341 6149072.97 5390268.053 7640705.91 7064771.794 7431416.298 5087884.976 5147083.63 4457061.43 5071828.347 7024799.457 5515126.611 6666316.293 4152509.193 5416949.36 8429106.76 3547168.906 4030923.124 1730328.711 0 0 0 0 1816187.076 3578707.912 4478814.015 4334720.553 5428582.049 6445216.543 8598620.083 7189012.525 5910147.803 8133090.96 6178877.747 8448049.967 4414679.681 7277264.565 6105120.183 6245304.392 4295975.932 5309015.47 5709151.103 8135369.435 4039593.11 3127020.295 2199607.411 6393061.666 6241068.655 8251911.993 4473450.571 6652597.652 6104478.085 6990049.519 5960232.747 6197162.214 4405215.246 5532710.607 6713712.249 5939476.418 4665983.704 5683009.256 4096189.631 5234330.175 6412064.992 3907925.179 4290796.651 1645696.279 0 2010541.078 0 0 2580793.29 2156923.887 1482020.037 3788592.815 6568071.005 5902641.174 6683286.332 6779766.676 7899587.203 7296263.587 5005932.078 7870589.901 6357613.342 8071171.038 5758296.124 3228999.019 7987921.674 7615886.828 5072532.749 3673784.913 7243057.783 2428554.918 3154024.998 5768874.746 7725212.032 7141340.9 7546520.388 5278190.798 5782303.374 5409241.608 5754912.172 5062564.118 7326700.805 4676329.389 6997636.651 6198572.485 4101639.899 6742918.172 5269842.36 4072149.624 1884622.884 3801602.874 4341426.245 3086016.859 0 0 0 0 0 1968541.986 3149521.402 5170514.149 4506897.391 3704385.688 7067777.266 7000118.169 6024085.791 4343048.37 7600528.206 4032266.888 7351277.177 5187087.957 8147065.243 3798515.892 5542190.746 7222364.505 7456391.487 6154164.888 3146271.692 2588386.91 5755732.272 7291213.234 5449417.266 4171076.859 6310545.859 5308648.972 6671422.579 6791122.026 4968278.773 9428472.56 4302751.891 6933271.322 4757779.88 5985353.829 6719957.584 4420481.947 5028546.582 2975732.595 3747756.753 0 3387969.161 5351331.32 - - - - - 1067.7625 65.5 4 1068.24_55.9 1278645.413 1161753.369 2794439.123 601829.8082 7048895.817 1991676.337 1693482.719 1856109.332 1714630.03 6596148.825 5399579.324 5258380.212 1568075.158 1816003.333 1283751.74 0 0 7592297.516 1866493.759 1486636.596 1836265.322 2880219.562 1104838.245 2028961.361 1889847.224 1836059.869 0 1652113.094 1836004.2 7769623.214 1962016.739 1818195.339 4755870.952 5872976.757 2272951.183 1614433.004 1644001.102 1772997.47 1358881.555 5008548.987 9107180.377 2168369.222 2183855.977 8663433.16 1781292.924 1813672 2369953.699 0 1165553.011 0 0 4400445.366 0 0 1559456.24 0 0 1691605.179 0 0 0 5359482.15 0 0 1571124.867 0 1932281.888 1436133.136 0 5581198.576 0 2031304.511 0 0 1383973.084 1852658.182 5073567.521 0 0 1758530.524 0 1556576.46 4395827.891 1507167.515 0 1773157.94 5647837.228 0 0 6306423.826 1504497.155 1322842.895 3864795.158 938961.7708 0 0 0 0 0 0 933250.0051 1128891.568 1893593.732 0 1783244.722 1895003.69 0 0 0 1468362.701 1895826.991 0 2755185.452 0 0 0 1781682.778 0 0 0 996747.6185 0 0 4089197.238 0 0 0 7786407.91 6561775.624 1696191.702 4982016.457 6992812.5 0 0 5275543.49 1623910.071 5072047.155 1671692.693 5239932.481 1740771.225 1585306.697 1376453.544 0 0 0 0 0 2225578.673 2880598.278 0 0 0 0 0 0 1842251.897 0 0 0 1651725.099 0 2209279.531 0 1816260.772 0 0 0 0 532472.9923 2043175.841 0 1630315.118 0 1228677.292 2285619.958 1974003.187 7784562.767 0 2450586.961 0 0 4743047.843 2096656.152 5155292.104 7526983.248 1335166.389 1420253.621 0 3464826.968 0 1169673.557 C17741 Feruloyl-diketide-CoA;Feruloylacetyl-CoA M+2ACN+H Unique NA 1068.24 55.9 4 1068.2634_62.9 7323814.665 0 0 0 0 0 9867888.681 0 10116982.08 0 0 0 0 0 0 14468878.95 9862427.839 5140439.402 0 0 0 0 0 9231965.594 0 0 1089316.464 0 0 0 9204505.447 0 0 0 0 0 0 13000666.86 0 0 0 0 0 0 0 6650964.851 0 3967701.641 0 0 0 0 0 7283021.429 0 5597435.942 10614983.97 3495310.579 15847168.94 5463006.738 0 12578043.41 0 0 0 0 3177220.646 4304703.659 0 0 5954815.855 3479273.304 0 0 0 6563560.967 0 0 6977953.996 0 9395528.773 0 0 12319614.55 0 0 0 13376364.08 0 0 0 0 0 0 0 0 0 0 0 0 0 7984825.108 0 0 0 13170518.18 5147754.773 0 0 0 0 1309751.157 0 0 0 14042580.26 0 0 13401753.29 7508697.613 0 0 0 0 12084744.72 8447715.505 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8918437.548 0 1378585.061 0 0 6417844.625 0 0 0 1559601.134 0 0 0 7648264.563 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 1068.2634 62.9 4 1068.7042_38.5 0 4949682.423 11607720.54 11136600.23 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6467383.32 12113047.08 1366583.275 7265052.013 5076701.352 14360962.03 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7418721.07 11605842.46 4684965.75 6863134.785 9107241.326 9178394.909 0 0 0 1826661.051 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11947994.37 8686399.655 9255770.776 3734972.653 12309366.96 9265073.36 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11228730.69 9353674.194 4126067.239 5511415.908 - - - - - 1068.7042 38.5 4 1068.7632_65.4 1650155.934 0 0 0 2472207.262 0 2083337.629 1787975.97 0 2246249.803 2057911.946 0 0 0 2631695.011 0 0 2197486.123 0 0 1777263.046 2233873.472 2184151.088 0 0 0 0 0 2409389.014 0 2172190.003 2159889.171 2083980.181 0 2059204.599 2128818.579 0 1823570.443 0 2349821.812 0 0 0 0 0 1200243.361 0 0 0 0 0 0 1545457.089 2313832.538 2245773.06 7153505.383 1987379.82 0 2586936.191 1938292.596 3273584.136 2680385.917 0 2592778.466 2610816.842 0 2418489.511 2314533.351 0 2246139.689 0 0 0 0 1411819.1 1866291.763 2005139.349 2495865.049 2772982.157 768426.919 0 3253758.397 5639088.59 1521528.311 1781098.045 0 3073380.224 1851642.635 0 0 0 2080182.627 1682354.726 0 0 0 0 0 0 0 5963861.728 1274134.729 1103162.131 1112463.445 1063865.672 1553999.918 0 0 0 0 1972794.669 0 3579289.184 1276863.86 1569469.016 1616503.523 2362252.742 5297633.446 2624297.606 0 0 0 1575067.487 2142762.149 745270.3591 1169111.384 5840957.927 0 0 3070094.924 1642083.476 0 1477545.235 1611229.821 1784612.288 2153345.869 0 0 0 1861561.12 1836362.048 1530281.061 0 0 0 0 0 0 1712540.26 0 0 0 1728928.732 3276604.232 0 1450963.202 0 0 0 0 3921472.246 0 3092658.386 0 1195098.368 3181679.873 6702230.059 788189.6314 1435930.844 0 0 0 0 0 0 0 0 3223089.901 0 3326805.917 0 5764339.877 0 1118095.753 2915505.698 2217566.697 0 0 0 0 0 C18237 Molybdoenzyme molybdenum cofactor;Molybdenum cofactor 2M+Na Unique NA 1068.7632 65.4 4 1069.7132_38.5 1610079.752 15719074.96 7603167.057 7702637.547 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6496790.419 7795589.57 5002639.188 6752038.292 13354755.23 5343858.967 0 552240.5661 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6829856.277 6261091.327 2946841.976 4587931.894 11878732 11297539.32 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5810264.559 3271672.754 2175440.328 2790011.306 5828275.147 11039944.31 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8378348.559 5784147.413 8450001.8 4762133.624 - - - - - 1069.7132 38.5 4 1070.2367_55.6 2173393.387 3359820.723 3288498.574 2785693.063 5477739.73 4504206.463 4846025.551 5677779.809 5747977.809 7441199.826 7470199.72 6451180.656 5506740.23 6575598.784 5689694.637 6584012.492 5657280.818 4918156.372 5242331.801 4656124.914 5315882.265 8435305.049 3445125.25 4883922.056 5175530.166 4740912.629 4442087.319 5141690.952 5338083.072 5477771.218 5923120.395 4673121.271 3864419.786 6992914.176 6329871.876 5540268.207 4306488.859 6322768.514 5243613.385 5088285.854 6385155.904 6979007.791 7538375.886 5094848.183 6162967.094 4716522.866 1669773.148 2013801.174 2794268.748 1905881.894 3040530.597 3432969.625 3258230.465 2467857.611 6338591.757 5403829.396 5170051.882 5808991.315 5465111.51 5621713.444 6054737.649 5705693.759 6642734.947 6442279.821 5763955.894 4253874.097 6057719.611 6123846.169 6421911.751 4554705.349 4872064.918 6289595.888 2492239.279 2549582.723 5367219.061 7327025.75 6783503.948 5403537.437 6014097.107 5145064.89 6124998.87 5794112.508 6421634.557 6765091.373 5362027.664 6406884.934 5417861.487 4600701.907 5786223.724 7042836.13 5139800.779 5804503.423 5226551.932 4277320.834 2069129.85 2031235.785 1983985.392 2794394.238 1930358.256 1867468.71 3042166.032 2668295.529 5020833.035 4386667.949 5825506.249 5669304.329 5607879.273 6696747.945 6324650.374 4434975.858 6726029.164 5159257.158 7731690.414 6032292.073 5650145.942 5691997.231 5458440.694 6904071.219 5715749.215 5936422.428 2796443.115 3195152.193 4554997.737 5850699.686 4178001.566 6507515.379 5358727.749 6137098.929 7499797.462 5369779.342 6297025.174 5865846.282 6216368.834 5036347.216 7109192.771 5714752.371 5514091.688 5808304.07 6886405.519 6212318.532 4112965.659 4979181.528 1648124.164 2232397.876 2033962.984 2348528.534 2994568.809 3052728.065 2790506.906 3324772.855 6886048.12 4037283.149 4803682.597 4411784.128 5413432.749 6490796.657 6031828.143 6086366.888 5302771.163 6051284.696 7153724.663 6155266.883 5296861.491 5474007.539 6234076.509 5793345.456 5319029.981 3074983.867 2132755.936 6649141.323 6051163.903 6329581.842 3522921.476 5367260.568 6730760.373 6571644.995 6963280.87 4414592.239 7321423.573 6223168.038 4332277.973 5808233.535 7166979.737 6555091.744 6234887.595 4566086.163 4793530.395 2552529.712 3055667.145 2144435.448 4034772.753 - - - - - 1070.2367 55.6 4 1071.7784_65.5 18808646.62 10954536.62 9282466.753 10018538.18 10528084.46 17149407.74 17609561.65 14168795.11 16503538.8 14110820.26 17030303.08 19798729.58 14949203.8 13958567.2 16318162.02 15336284.05 14197485.53 17872965.39 17407204.42 12194545.59 17651887.14 20262225.8 11933985.48 20983706.62 11416836.37 15229419.43 16984876.77 10853618.13 16268282.5 19790020.03 17701289.87 19797684.57 13220005.24 17558249.8 17010831.26 16058367.02 13220445.29 12851888.34 16529713.16 19620093.49 17870546.66 18508757.51 15183400.79 20525598.41 13659802.2 13716378.09 21214167.53 20764114.83 7845444.804 8697846.32 8328770.269 9562858.174 16252086.96 12689057.13 21367492.26 20933854.46 17829438.63 15971936.73 20500326.14 17030533.3 23407789 23574391.9 22194269.91 14765107.02 18124469.28 20927299.44 19919552.08 15410403.02 12344704.8 12274866.06 11999913.18 16010353.08 12590666.91 13754786.35 16566526.85 18609065.78 17382241.9 15749017.52 19740650.36 17318957.84 19748208.68 17459273.01 21621353.43 14945445.35 19888306.86 15452834.92 14765708.54 15246689.61 16102694.92 19432884.6 15991249.41 12006118.17 10966915.23 10084746.28 6159583.929 6111886.648 9092254.242 9271125.322 7612359.852 7867117.428 10579232.22 10894853.52 14443904.91 18004829.23 16310692.49 13979326.23 18527170.77 20052752.47 14978777.16 13070334.68 21810475.16 19650300.37 20519687.38 20697905.71 16679040.39 21079305.35 15064921.35 23538083.62 16296496.73 18903886.42 11878040.04 11748744.66 22130926.7 19244286.14 15658928.3 16731210.8 18943544.75 19708923.18 18572393.07 13012974.01 17676892.37 18698364.69 11603073.43 13223742.95 12887788.86 14752297.55 18419436.92 17192996.24 12581275.72 16882771.21 12102515.35 12074079.18 20904764.11 7766394.975 8133309.871 8392173.752 8302527.702 7621635.861 10787478.49 9252423.504 14249253.32 15096092.62 12852552.46 14308686.38 19646011.27 14241933.59 19800369.99 23993854.78 17754946.9 18921676.97 16777939.82 12940011.15 19993102.15 21561533.12 21054181.17 16998686.09 20408862.13 15219184.58 16411283.2 16229347.18 20996905.85 23662198 18898437.38 14761362.51 19316562.41 18335066.27 19908365.94 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6003024.84 799363.352 776890.0036 625328.0259 1111575.772 830488.6107 1089161.916 819991.6076 - - - - - 1084.7805 63.5 4 1086.2573_55.6 2891060.752 3333361.299 2061123.543 3297719.058 3429513.013 3459125.998 4511321.83 4402449.105 4410209.488 4948414.662 4893597.466 4545402.955 4211156.288 3442273.491 4325112.763 4753758.766 4695752.883 4104620.179 5112202.407 4623523.566 3368033.072 4274342.394 2985788.47 5181845.154 3392492.819 3433644.171 2651512.794 3899332.631 4448668.69 4930304.627 4895099.551 4254205.403 3647445.676 3492287.926 4200410.96 3465391.042 4605194.947 4336466.279 4456200.708 4224043.261 4776269.478 4022099.229 4720739.524 5137878.192 3682031.431 3451659.42 2547905.634 2557625.172 2515929.048 2884497.788 3147409.077 2789576.985 2900612.425 3051002.888 3962248.367 4207271.271 4249784.5 3782411.324 4257867.931 3598529.202 4479395.729 3732304.559 6677986.519 6401204.051 4696484.674 3755268.117 3950001.306 4166898.33 3961492.858 3954398.829 4575161.434 4622015.153 2618111.736 2129243.406 4523058.562 4738281.162 4972062.429 3475567.424 4159885.683 4738914.598 3885166.285 4316569.81 3968085.777 4823581.564 4325280.909 4912638.684 4791030.606 3769719.866 4052422.729 4439856.796 4636727.069 4261190.183 3323086.335 3611503.575 1496271.228 1629585.847 2326274.201 2153693.999 1977315.593 2752136.237 2006232.759 2713607.428 5200085.006 4561687.695 3959977.099 4722334.643 5148388.368 5496929.673 5204895.834 3235364.615 4945995.74 3477902.533 4520689.293 5073719.896 4346954.964 3763221.594 3774260.932 4732714.66 4938941.29 4535288.035 2737214.27 2205582.999 4258850.143 4487625.269 4279818.628 4527375.824 4315551.043 3925584.421 5015554.474 4355925.522 4284225.424 3864903.997 4245316.183 4265042.184 5135691.431 4323537.981 3721650.398 4540391.695 4716703.955 4505172.364 2897582.687 3520689.04 2234044.289 2370558.082 1451159.118 2148949.47 3205703.251 3042912.713 3014779.663 2886949.953 4177793.743 3418857.716 2644377.695 3178279.488 3638710.298 4035958.969 5011630.241 4629251.58 4182333.506 3465178.382 5059307.219 5823318.666 4973270.609 3463184.995 4736430.424 4651816.882 3651566.059 1973367.681 1684480.535 4571194.287 4715486.535 3866656.142 3978394.326 4921467.886 4733057.295 4703560.55 4556480.256 3651984.892 5448428.929 4352716.954 3988817.968 4394948.142 5756973.618 4743199.148 4906565.781 3654769.729 3813756.43 2511929.912 2993271.232 2592172.829 3358385.314 - - - - - 1086.2573 55.6 4 1087.6723_38.9 2306863.33 1592650.879 2861966.027 2042047.433 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3215928.099 2328571.562 763456.5877 1205584.12 2165406.872 2628772.874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2466293.347 2933796.317 1847463.612 2518671.08 3077041.027 3230194.929 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2570018.423 1261979.384 916405.0313 1264919.239 2078591.615 2643354.835 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2691170.882 2556558.656 1844390.35 2249436.963 - - - - - 1087.6723 38.9 4 1088.2551_55.6 1917284.738 0 0 0 2314916.411 2652874.019 1659339.167 2612082.165 2560770.478 2886052.275 2567019.4 2306010.114 2813340.716 2732565.418 2274611.507 2709778.575 1573364.698 2412236.526 3029367.026 2258309.673 2284925.791 3108689.682 1843418.519 2922056.55 2763536.834 2745158.484 2316090.608 2382384.471 1806392.239 2880175.051 2682165.244 2920061.63 2837941.391 3268956.411 2808813.03 2653804.577 1881235.478 2679304.288 3135139.981 2649016.506 3075454.588 2174345.064 3406741.338 2404723.11 2867434.225 2990021.247 0 3562725.334 0 0 0 3674315.582 1989562.447 1876354.083 2920112.318 2357469.012 2821156.224 2927362.178 3124016.409 2816979.957 2881830.314 3427939.194 3401658.031 3713863.557 3209150.681 2090104.427 2744079.283 2585756.146 2383343.435 2411185.439 2214844.111 1971898.968 1756130.284 1299290.2 2944990.928 2450025.458 3038897.832 2209596.227 2965740.357 2179869.126 2658433.413 1841204.112 1892397.948 3072775.153 2541555.036 3195067.717 2871072.736 3095755.643 2279356.853 2223184.958 2323655.808 2262940.644 2094947.241 2221135.895 0 0 0 0 2372904.028 0 1176322.393 1882687.86 2545182.119 2985896.798 2462255.449 1798684.184 2656738.3 2984623.279 3558004.879 1823906.047 2908003.795 2234799.897 2512476.28 2147965.118 2702410.249 2964485.933 2802865.292 2682781.01 2508889.323 2638944.977 1408410.555 943055.5278 2993719.895 2626223.554 2835480.139 2958705.97 2691350.785 3060927.729 2859410.514 2653139.109 3554273.404 2305013.173 3139825.095 2622886.637 2763546.408 3132770.085 2211036.597 2858747.565 2567600.406 3343535.699 2505987.872 2408277.528 0 0 0 0 3134225.485 0 2007544.554 1640795.03 3236999.082 2247552.526 2189717.189 2866717.765 2293162.979 2786073.893 2651450.394 2970440.553 2268961.035 2641023.437 3219656.211 3348742.467 2186193.215 2607703.132 2992915.247 2925111.308 2975325.905 1188236.729 1372545.643 3340078.249 2883885.596 2505718.722 2044127.475 2679941.438 2737773.767 2236350.818 2255336.426 2529856.304 3163181.65 2404094.318 3022797.595 2246672.51 2631309.877 3176446.704 2980949.917 1701195.527 1551024.977 0 0 0 2611156.428 - - - - - 1088.2551 55.6 4 1089.6871_39 2300882.596 1772945.621 2310687 2647810.665 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2221979.559 2038243.252 2055376.517 3518153.334 6696953.623 4239016.133 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4184446.368 5336053.092 2909091.135 2062223.729 2104644.059 3923358.671 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2679748.871 0 0 0 0 0 0 0 0 0 2649226.467 2593184.255 1978204.307 1807234.47 1642644.006 3198168.37 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15905953.82 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3887485.743 3185276.514 2788435.904 2469240.488 C04507;C19772 alpha-D-Galactosyl-diphosphoundecaprenol;alpha-D-Glucopyranosyl-diphospho-ditransoctacis-undecaprenol M+H;M+H Multiple NA;NA 1089.6871 39 3;3 1090.2038_55.4 0 2772460.894 1848852.208 2537656.475 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2955370.811 1462225.222 2120878.807 3044928.418 2103504.934 1521354.29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1315011.595 1252297.827 1720120.942 2301967.884 2528704.96 1959795.369 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1786743.019 2388029.744 2615269.363 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 896880.9559 0 0 0 0 0 0 0 0 1904663.11 2272735.58 1696347.124 2281693.202 - - - - - 1090.2038 55.4 4 1090.2526_55.8 0 0 0 0 2896985.316 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2541210.262 0 0 0 0 0 0 0 0 0 3138257.54 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4501552.362 3210046.586 0 2083118.952 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3031637.082 1702923.403 2815768.133 2384607.85 2727348.209 2375847.86 2588528.535 3093452.065 3013121.385 2751353.72 3428273.591 2601356.596 2393459.321 2973359.12 3297060 3080551.018 3310435.621 2433171.717 3739038.747 2702665.677 3104114.319 2924521.142 2000566.903 2303111.704 841282.1699 1248993.09 1426182.919 986191.2331 1304008.722 603600.8359 1779125.809 2121888.487 2115658.145 2910156.393 2837611.208 3025417.708 3044940.302 3235415.407 3522974.84 3334285.297 3506070.422 2978928.037 2164478.021 3417745.578 1406236.367 2656573.431 2073156.255 3752236.377 3688189.831 2142732.342 2242968.357 3081209.416 3331402.799 3706151.884 2638030.914 2557568.251 3335002.096 3251916.387 3520383.096 3697889.743 2519150.826 3348779.866 3114743.496 2586327.498 3122811.222 3577290.173 2053391.946 3092036.521 3136652.985 2331662.209 2330982.971 901973.4618 817179.0517 0 362393.9283 1032462.474 1175614.159 1700344.56 1657005.87 2652510.35 2094210.13 2906388.091 2864024.412 2080149.431 3719171.539 3400803.797 2504000.558 3340191.897 2409449.632 3446679.868 3120002.274 2160334.371 3457916.025 3355821.645 2623303.593 3261753.772 3325997.953 1940444.947 1313048.706 2494086.994 2268968.892 2093622.452 2844100.61 2863320.662 3324612.077 3573920.369 2683097.26 3803994.617 3145424.743 3410704.959 3625450.612 2748085.26 3217123.018 2450087.803 3010954.343 3265250.264 3661417.572 2206618.127 1833610.03 1328931.906 1078612.986 3139737.975 1191110.764 1202485.759 1398305.254 1683389.985 2544628.957 2528255.591 1698915.719 3148221.009 2079578.021 2567835.754 3751333.123 2793112.818 3031658.101 2973765.768 3115869.522 2243732.433 3520329.446 2681993.186 2016716.909 2967091.862 3388112.23 3072497.807 1628608.581 1777885.908 3769315.015 3030609.106 2695600.865 2223270.913 3105520.392 3390686.076 4149979.358 3146776.771 2611775.505 5032768.301 2690969.506 3165374.999 3077962.171 2939241.46 2977562.762 2053084.781 2246153.897 2327011.527 1440858.76 1235735.219 1961561.18 1800320.926 C13524;C19774 Prochlorperazine mesylate;Prochlorperazine mesilate;Novamin;Prochlorperazine methanesulfonate;3-O-(6-O-alpha-D-Xylosylphospho-alpha-D-mannopyranosyl)-alpha-D-mannopyranose 2M+H;2M+Na Multiple NA;NA 1131.2294 55.3 4;4 1132.1903_55.6 5011033.571 5553607.788 5815790.772 2393398.79 6167246.65 7824539.096 11409487.13 9070115.806 12388230.64 13198225.06 14496368.63 10518695.68 12162604.81 9914815.927 11838693.44 14179938.53 8673941.113 10560194.94 14569047.17 11621103.59 11581959.1 12353538.15 3163779.761 9134593.039 9094043.149 5627769.248 10012060.49 8475555.272 8490812.356 13353936.46 13143405.92 12650805.65 7467481.877 11656771.58 13140916.96 12674374.74 9105703.334 9634369.782 9634864.285 9351134.271 6504664.966 15319349.64 16177286.25 11050285.4 12221153.58 11252629.03 3376449.535 5028795.768 894440.9085 2566491.001 4770566.481 3511151.04 6659660.085 5807390.712 13006676.53 5961527.161 12318841.99 11545045.55 12972044.18 9326098.08 11893414.17 10256617.75 18412888.35 9899338.377 13089224.83 12029309.17 9067613.954 12325540.99 13438171.91 4660646.413 14059155.43 11020446.3 5988067.89 6651273.671 10218766.8 12249178.86 14667879.45 9244982.321 12778456.89 8515709.344 12998622.53 9935349.905 8736813.507 12782882.71 5321129.142 15069041.26 13567413.97 9235909.962 10850792.61 7509146.526 12718020.04 12908071.29 5550218.978 8415639.32 4232573.462 3370898.161 2698778.552 2042313.853 2697965.532 4560724.323 3919547.72 6447568.753 11009643.46 9696484.161 9671465.106 12973507.2 8793741.739 15953347.94 14421105.45 6639245.57 13608704.09 10748574.98 8035499.883 10909936.93 11733313.22 9243973.414 11116188.9 13697713.12 13366828.49 13965049.97 3892947.102 3868942.14 13439240.3 11438152.64 13606831.13 10971284.26 13558165.57 10560684.93 16522735.35 13335226.17 14770937.51 8323926.396 12954087.27 6422926.196 6062393.906 11378080.84 9919207.059 11848860.23 14782552.43 7361876.735 8255608.403 5595938.107 3479038.263 4510558.217 3447445.136 2912623.327 5203264.68 6036558.679 6451769.647 4837000.51 11762025.14 8661569.551 3820928.376 3939842.973 9473563.332 9593625.217 10581491.01 13501776.69 9276724.492 9654745.431 12642262.28 17144230.69 7974483.615 14126453.35 14148899.51 13756904.81 7814271.359 4623184.427 6285844.028 15616693.17 11751404.96 13335706.28 7403758.885 7359690.817 15564105.21 11842120.57 11584012.04 11370729.64 18105531.14 10273590.68 10811675.08 10780237.2 13073403.85 13199362.35 10283337.11 9812455.123 5193795.13 5102873.538 5165323.615 4968594.119 8023443.453 - - - - - 1132.1903 55.6 4 1133.2282_55.2 1444619.849 0 713561.915 0 1013858.209 1547304.99 1457688.714 0 0 0 2313987.266 2173536.049 1539515.468 1512835.311 0 1122256.547 1694617.901 1258259.786 0 1631855.103 2038033.832 2295456.706 1629857.18 0 1774160.213 2119289.311 2590000.602 3181631.607 0 0 0 0 0 980818.9218 0 0 0 0 1453312.752 0 2158111.387 2114083.082 0 1443634.101 1733449.888 1927948.976 0 0 0 0 0 0 1284208.418 1503010.135 4082063.115 1690862.906 1628124.143 0 1644853.77 1746202.754 0 1915346 4896580.704 0 0 1506434.199 0 2311000.706 6489709.479 0 1437952.923 0 557988.7136 720276.4875 1741487.277 1974990.438 2044748.257 1520642.32 1673785.548 1616148.915 1610830.142 4333172.757 867219.6819 1702304.604 1717183.217 1740709.014 1863756.282 1732747.744 3398977.803 2175362.614 1258978.85 0 1885332.841 570164.4276 0 0 0 0 0 0 821458.0649 741267.7957 3840502.016 1951115.39 1117243.559 1436893.936 5585656.736 1708778.044 2106139.301 1288373.446 1547817.546 1729933.031 1931121.143 1718632.024 1427126.499 1240667.881 1708525.799 2167069.911 2063933.098 2625946.25 328816.3124 1126795.459 1762685.566 1521920.14 1909567.896 1766823.212 3522028.375 2054629.547 2604516.46 1592447.767 1687116.516 1708068.886 2219783.062 1703040.998 1702992.805 1834783.883 1258765.981 1752909.106 2178192.706 1410324.9 994139.5688 915727.5276 1603057.048 174410.0951 0 0 0 0 1302903.364 1278889.953 1644402.596 1496038.266 1398104.77 1351979.246 1344229.197 1715050.129 1802014.703 0 10266816.64 1812787.171 2118499.506 1757624.539 1185770.243 1518973.082 1815960.331 1641601.019 1588259.779 1073837.32 1465314.428 1719797.613 3099631.462 0 2188229.235 1516407.298 2036129.714 2434813.468 2466251.426 1501983.712 2592883.191 1381780.989 1504820.829 1726161.335 1746277.907 1755767.36 1501795.224 1461826.061 1222953.517 1318455.057 1270811.338 2547026.304 1426075.439 - - - - - 1133.2282 55.2 4 1134.188_55.6 5034475.524 2711446.806 3808584.242 5331941.771 8518970.807 7712800.656 10453456.51 12304872.29 12307376.9 12794939.58 13802320.94 11690456.43 9063338.02 10736989.87 8866795.796 12319029.24 11586579.36 10557977.48 10522134.68 9204447.733 9867126.807 15956147.34 6720439.595 10492576.3 10130724.07 11789731.81 10305369.6 8876477.699 11740043.41 13755263.78 12091926.67 11927475.71 9601493.03 12259999.17 13307770.92 11888956.18 11992047.65 10437114.59 10303376.11 11731188.9 13888255.4 11875709.91 11954089.34 11256084.43 9043396.7 9986660.085 4058625.733 4024822.52 3038720.38 3344695.624 3596886.199 4326962.496 5767401.95 6678365.177 10791978.25 10547197.41 10937683.03 12624894.3 11439917.44 10650319.13 13003104.12 13142195.62 17828324.94 12632964.25 10201202.61 11734553.35 11474528.11 12002206.68 12553868.29 10784238.22 10798970.42 11821409.96 5474680.425 6092745.381 10148615.7 15461723.15 13187698.68 9553373.518 10896133.94 9987559.371 10185786.62 13041647.41 9831948.316 9583375.524 13652337.98 13730017.02 11564127.98 9485319.066 10160856.14 10597738.48 9159608.517 10348717.19 7136147.075 8683537.024 3391240.379 3235980.239 3040836.115 3358698.083 4611861.645 4152962.854 5918364.769 6692135.809 13206111.12 11033346.63 8003283.303 11351008.14 12102874.32 15059743.21 15635346.7 7989590.94 9180718.167 8729313.803 15666122.38 11984377.74 10617227.87 9700903.955 9373507.992 11449613.03 10856718.82 12903773.35 5376300.868 6477110.398 10475931.19 10835579.97 11315153.14 12897291.59 10641125.76 11034170.31 15037454.82 12638335.91 10479957.88 10732987.65 11308598.43 10551931.2 9934219.201 10582963.61 10104337.8 11411942.18 13116525.04 9256712.625 8388107.36 10862293.53 4130150.586 4028291.964 3750670.559 3410283.457 5276975.658 4784155.446 6926137.117 7892932.841 12898710.8 8235146.525 7859617.011 8548706.342 13203592.61 10047844.46 10789596.21 9502018.383 9853382.51 11034017.82 15671274.09 12332312.23 10834862.54 12141697.96 11224925.28 13111675.92 12177604.52 6013069.675 5716768.563 11828951.79 12871757.83 13081988.2 7774861.149 12769784.88 13264060.49 16076956.08 13932475.87 8864856.245 12044330.64 8895320.484 13059662.95 10722010.39 14316708.67 11500097.6 9150916.402 7006419.863 6205366.603 4474949.355 4515615.499 4113794.946 9013680.889 - - - - - 1134.188 55.6 4 1134.7527_65.6 4323690.75 2325493.98 3053159.359 2850305.845 5348094.051 6144209.527 6935161.83 7476399.508 8287792.242 8672903.114 8983401.745 7806184.198 7360227.287 7648527.275 8532892.285 9103504.905 7623962.379 7294822.884 7722599 7460683.829 5633750.905 10229303.95 4592115.701 8400313.959 5725446.108 6202953.917 7836001.439 6008320.902 8428400.126 8452159.578 8474089.74 7110279.721 7168711.045 7941689.001 7659978.918 6242821.271 6689803.644 6044451.812 6098458.204 8338553.598 7524489.945 6050539 8679562.803 8266196.469 5931745.938 5076188.86 2165747.686 1723163.752 1631391.655 2262578.765 2240363.156 2685740.975 5206945.484 4808640.411 7831584.262 7508761.204 7467315.208 7898482.945 8091055.477 7971609.221 8751064.222 9262843.55 10073860.84 6595407.659 8739067.295 6987301.15 7982128.636 6890063.031 7451827.168 7178321.454 7859087.597 5977809.06 3738617.946 4200989.959 8047036.132 7303589.034 6465385.328 6885115.575 7304389.431 7570434.424 8428555.283 7909030.69 7305829.897 7221628.816 9895479.402 6668087.506 7397442.199 8214225.712 7490022.076 6577009.735 7196807.792 5885612.414 5268362.179 4848261.464 2112286.092 1785338.857 2227273.817 2581164.422 2462017.395 2477946.106 3498211.372 4560003.827 6371738.167 6896012.245 6815400.307 8603272.433 6820616.289 7197161.625 8572372.857 5935305.025 9799645.316 7807423.151 9278813.666 5722298.583 7974388.419 7507425.261 9048916.151 8252561.525 5576696.901 9542158.882 3751209.573 4022744.978 6751366.069 7640647.179 7703296.486 7223386.683 8238592.486 7056699.003 7364106.157 7637035.188 7480992.178 7580951.342 7760942.518 6742235.09 8342090.397 7145467.016 7459325.586 7299639.483 7148690.049 4690339.497 4994378.804 5691825.756 2980618.473 2731952.32 0 2503646.108 2758655.019 3177525.288 3451651.232 4457870.95 8978677.282 6535474.243 8079013.624 7191663.784 8024994.114 7860544.077 6319533.61 7927781.071 7965703.153 7792041.875 9819735.519 9013958.946 8133890.998 8213397.884 8583797.538 7990375.464 7828414.922 5089530.845 4241262.048 7924894.745 7410622.52 7200950.488 5564574.482 5803942.115 6865482.218 7768400.127 6136883.347 7343258.254 9115384.719 5712487.459 7766093.844 7649630.113 9882243.938 7730850.474 6248130.815 5055821.869 5721901.81 3316225.146 2889516.218 2487225.057 3614858.962 - - - - - 1134.7527 65.6 4 1135.253_65.4 2110364.453 0 0 0 2924478.938 1893108.864 2135241.963 2717295.84 2809839.362 2208304.306 3082637.632 2597499.629 2152056.401 2391497.187 0 2831025.252 3032949.605 3130308.496 2803620.93 2644392.153 1332796.627 3068863.256 1654072.014 1579481.086 2625058.827 1666741.732 2749030.913 1897059.27 4328797.173 3155025.367 2645463.496 2680155.431 2530682.011 3925491.97 2673404.479 0 4606676.621 2754642.449 1586763.296 2665529.419 2429838.602 3145742.021 2528190.316 2585715.404 1691918.007 1183048.754 6958263.204 0 0 0 0 0 0 1506068.655 4244662.374 2785392.853 2881916.378 2979628.033 2452439.248 2529493.208 0 3139830.915 0 0 3135240.098 5180582.595 2572821.517 2094128.915 2465092.591 3150119.83 3072753.8 3563724.572 724300.7248 1379673.262 2423138.273 2894809.812 3020540.148 0 2983239.26 2889822.622 3272050.613 2768652.045 2411090.334 2407901.116 3597781.519 6547661.57 2708351.218 1691664.499 5620332.864 2538264.668 2118699.799 2150708.824 1024689.449 0 0 0 0 0 0 0 1690971.842 1793146.246 4986986.766 2738887.03 1604245.96 2619628.822 2273456.153 3515592.943 2574633.373 0 4080130.478 0 3020103.318 3708817.656 0 3572111.88 2806483.76 2792340.162 2260031.353 2226637.718 1780735.664 1342360.392 2381152.749 2388939.74 2776271.825 2315036.311 2776775.191 2797853.066 5067959.221 2367675.824 2212370.74 2603324.536 2334807.181 2343654.554 2402860.975 5834115.661 2488687.147 2581493.345 2371150.587 2470401.144 1438682.804 3970710.849 0 0 0 0 0 0 1966409.379 0 1078153.857 3118887.474 2478252.85 0 1999565.67 2620166.127 0 6189390.112 2244965.858 2130821.801 2788150.912 2720649.861 0 2081663.864 2290351.036 0 2577416.783 0 1401836.333 4548687.676 7939451.736 0 0 2261079.721 0 2692001.739 0 3973022.52 0 0 2497870.443 2832166.337 0 2263451.595 2236207.833 1979253.788 2044822.705 1112605.622 1967674.592 0 4018000.682 C08995;C17629;C17633 Aurasperone D;Cinnamtannin B2;Cinnamtannin D2 2M+Na;M+H-H2O;M+H-H2O Multiple InChIKey=DVSATZLPJVYIRI-UHFFFAOYSA-N;InChIKey=QRQAODSINXAOBF-RJYPEQTLNA-N;InChIKey=QRQAODSINXAOBF-HNSDLDOXNA-N 1135.253 65.4 4;4;4 1135.7512_65.6 5278349.529 1918040.999 2597541.869 2180000.54 3590868.494 2821324.368 6017409.11 6811416.989 5816832.62 6617936.667 6049197.983 6919146.315 5488065.898 5246570.898 4568661.453 6687574.848 4424437.365 5900474.821 6793156.723 5612726.052 5172091.372 3226698.574 3603526.227 6863275.273 3748765.894 3960588.746 5998294.819 4978949.356 6848679.548 6090117.154 2791229.668 7442904.834 5506749.046 4657548.719 6205482.152 3012891.808 5409856.086 5773980.083 4339502.069 5482362.6 6847552.963 6284303.492 6456725.255 7063452.997 4122070.406 2783999.038 1497254.376 1382973.345 1804783.475 1531698.74 842427.2382 1988210.106 3994272.03 2281000.678 6415270.412 4319024.452 4824286.531 7210701.406 6327330.475 5381375.74 5805409.552 5638601.401 7707270.882 5364356.841 6144489.516 6209207.714 5382771.27 4983710.095 5305071.364 5527136.552 6853277.649 5531493.168 3703422.073 2263741.117 6076396.73 4742217.195 4999808.851 5320265.916 5202007.51 3184226.574 6135154.313 7355838.058 4136615.435 5622061.952 6081826.95 5388419.962 6261512.73 6864820.696 6037898.238 3565385.901 5747864.345 5919510.749 3301484.2 3205602.089 1849218.473 1130628.658 2457744.75 2630114.368 2399611.066 2109802.828 1666588.299 2156518.4 6395794.085 5451094.91 5812890.688 6293698.882 4716533.017 5690338.634 6536721.778 3658891.122 7560761.706 4508200.44 6245191.628 7004816.018 5383872.008 7115701.96 6277460.402 6768257.649 5369041.152 7254713.702 2586043.477 2816617.032 6221560.548 4374311.19 5074127.463 3477101.813 7240989.526 5832286.195 6440303.05 5391940.93 4646904.163 5443809.86 6048175.83 4560885.715 5622407.418 7228404.825 5839588.929 4967818.39 6013962.971 4465285.904 3168799.939 2116483.417 2133524.095 1306508.485 1438060.911 2955089.763 2524489.265 1571624.252 2885456.298 1427903.773 3047804.654 4560133.133 5126738.936 4795847.515 6561839.676 7984223.226 6797871.853 6970725.689 6069049.149 3401780.38 6589489.411 6097220.484 5542604.166 6279024.022 0 5565581.004 5692475.023 4049531.863 2230514.31 6436537.321 5363498.051 5941566.365 4858733.009 6476126.646 6754470.135 5131722.336 4299425.37 4182452.096 4812021.881 5270551.721 5461845.751 5478885.035 7011058.072 5596394.11 5842750.8 3872342.116 3231974.77 2306781.754 1907102.213 1799328.885 3256681.828 - - - - - 1135.7512 65.6 4 1136.1851_55.5 5196583.098 3181035.76 4360958.276 3367727.976 6155348.368 9125384.279 7822169.877 11456424.54 9588759.32 8494182.293 13197867.45 10091110.59 13204632.41 10291432.75 10984196.62 7954144.557 8567254.563 7658838.026 15349691.02 8842604.117 5522716.767 11882963.54 5154677.57 7187752.952 5605162.341 12140215.18 5578658.517 6860356.926 10254446.96 9583226.482 11415333.55 9200878.984 7151057.892 14480454.14 12541837.62 8700245.796 6852125.337 9316495.306 7360734.423 10906062.78 11797336.08 8826311.588 12242276.43 9469508.498 8952930.296 7260771.823 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9052242.284 8792870.406 8304805.593 8423372.318 5823157.942 8978024.043 7574895.67 10040592.14 8608430.901 7565774.343 7360084.48 9733600.303 8684157.38 7789253.336 8932699.415 5489369.646 5650827.827 8088988.795 9065647.004 7792463.075 6159470.254 8758465.063 8520321.796 7909033.315 5380159.253 7484105.411 8546109.844 6852929.595 6181614.331 6995000.616 8481764.593 6723454.809 7024393.351 6673834.862 7598258.613 7134559.896 4721886.381 2998369.171 2728134.829 2347284.627 3363770.472 4674271.337 4524841.447 4234895.451 5814207.293 8590302.873 8962368.858 8646472.214 8278037.841 7979831.222 7898471.83 10072639.65 8999441.107 9927625.764 7833168.627 6622405.658 6840342.479 3764363.323 5393970.136 4451401.041 8283792.508 6650095.718 7282703.877 4873302.888 7438934.535 8376866.067 8160489.474 9380581.844 8031947.017 6385141.631 7663579.93 8891731.064 8265768.653 8979620.591 8011934.308 8276742.669 6237167.508 9920713.473 7345689.599 5960042.004 7678074.033 7079134.021 3331392.664 3295981.76 2734094.479 5126085.556 - - - - - 1140.7672 65.6 4 1141.2667_65.4 0 0 0 0 0 5318341.723 1939451.588 2681976.895 0 0 2794451.074 0 0 0 0 0 2002885.391 2284555.694 2241188.133 2280389.64 1687832.81 2773563.474 2050884.98 0 7169819.997 1615983.619 1734684.511 0 2244473.759 2079164.029 0 4009270.944 2946028.957 2980685.395 3108363.515 2184663.732 2597439.549 2501874.194 2657814.126 2598299.06 5398806.17 0 2014198.483 4369921.788 1856551.148 747853.0524 0 0 0 4193952.988 0 0 1113997.045 1679232.362 2532830.643 3088878.421 2864431.032 2639862.046 2722411.731 0 3694990.021 3133974.397 3379295.075 0 3210126.189 2981632.22 1747767.555 1862986.411 0 2528402.887 2088023.948 2034494.049 2207715.704 1774286.397 2408597.908 0 0 1888739.26 1735620.17 1038249 2332233.137 5824239.776 3045290.038 0 2090475.197 0 2695488.23 2077311.707 7341871.816 0 1111428.386 2119736.903 371829.8888 324060.2218 0 0 0 0 0 0 1408816.988 1206449.763 1734397.75 1929210.627 0 2567964.92 2337287.239 3840088.887 2035471.418 0 0 0 0 0 0 0 2888842.731 0 0 2771725.651 1229794.327 1455932.346 2975880.795 2977482.764 0 1905699.773 2648362.032 1501025.657 0 3558098.821 2894461.779 862525.751 0 0 3011435.982 0 1901270.72 2644135.889 2941601.9 1768712.364 0 4435228.622 6470826.936 0 0 4054888.602 0 1969938.403 0 0 0 1183732.991 0 1102027.168 1841165.686 0 0 0 0 0 1916827.953 0 0 0 0 0 2134871.528 1044533.476 1015962.799 0 7864284.144 2191678.782 1538374.192 2107519.383 1799015.85 5644612 0 0 3891773.728 0 3500138.228 1805077.928 0 0 1503828.874 977462.0972 1624273.879 0 0 0 0 C11911;C11919;C18031;C18643;C20765 dTDP-D-desosamine;dTDP-3-dimethylamino-346-trideoxy-D-glucose;dTDP-alpha-D-desosamine;dTDP-3-dimethylamino-346-trideoxy-alpha-D-glucose;dTDP-3-dimethylamino-346-trideoxy-alpha-D-glucopyranose;dTDP-L-megosamine;dTDP-D-angolosamine;dTDP-beta-L-rhodosamine;dTDP-L-rhodosamine;dTDP-beta-L-evernosamine;dTDP-3-amino-236-trideoxy-3-C-methyl-4-O-methyl-beta-L-arabino-hexopyranose 2M+Na;2M+Na;2M+Na;2M+Na;2M+Na Multiple NA;NA;NA;NA;NA 1141.2667 65.4 4;4;4;4;4 1141.7688_65.4 0 8003497.462 0 0 0 0 0 0 0 0 0 4457436.987 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6564357.781 0 0 0 0 0 0 0 0 0 1299961.822 0 0 0 1384464.817 0 0 2276267 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5952136.745 0 0 2591644.717 1762735.008 0 0 0 0 0 1540593.829 0 0 4666009.046 0 0 0 0 0 1653997.144 3137224.778 12743086.83 0 0 0 0 2206508.523 0 0 0 0 0 0 0 0 0 9364730.395 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2398433.619 0 1745251.11 0 0 0 0 13420933.47 2473624.438 0 1983890.578 0 0 0 0 0 3026071.544 0 3195227.825 0 0 0 0 0 0 0 0 0 10900403.44 0 0 0 0 0 0 0 0 0 0 0 0 0 0 688525.6953 0 0 0 0 3210648.708 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - - - - - 1141.7688 65.4 4 1141.8176_65.3 0 0 0 0 2534097.672 3342868.034 0 0 0 0 0 0 932981.662 0 0 0 2033273.51 0 0 0 0 0 2094199.966 0 2399309.908 2357786.385 0 0 5562447.243 0 0 2139107.003 1890672.56 2755008.552 4721822.968 0 0 0 0 0 0 2709713.861 0 0 2808187.819 2263008.777 0 0 0 0 5867441.987 0 1424642.219 2260780.699 2287182.73 0 0 2349454.17 0 6818549.801 0 5193967.593 0 0 0 0 3650751.314 0 0 0 0 2736031.846 1594479.842 1387603.426 0 0 0 0 0 0 0 0 2471981.779 2237636.47 0 0 0 4035282.232 1277391.3 3276870.98 0 0 2143469.911 1857344.782 0 0 0 0 0 0 2007330.417 2363923.788 0 2869281.835 6848716.906 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1647981.129 0 0 0 0 0 3079441.206 2795357.393 0 0 0 0 0 0 0 0 0 0 0 0 2439355.364 2320513.772 0 0 0 0 0 0 1784990.836 0 0 0 0 1905645.43 4945778.363 2209730.329 0 0 1435731.189 0 0 0 0 0 3443837.335 0 0 1689075.07 0 0 2679570.594 0 0 0 0 0 0 0 1557691.334 0 0 0 0 1733585.965 0 0 0 0 0 5123556.479 0 - - - - - 1141.8176 65.3 4 1142.2192_55.6 3405084.95 3002867.192 2312359.247 2900331.515 3030711.857 3473211.993 3225908.054 5102434.374 3658282.434 3762657.993 4307573.832 4345503.984 4443733.404 4842681.074 3890144.478 2977479.919 4119842.327 3857404.999 5530268.704 3380646.82 3137702.887 5180622.277 2176460.923 4264716.252 2873795.584 4265803.84 3845023.861 3548865.295 4651957.368 4421656.154 4822036.192 4492993.047 5026288.861 3320394.478 4177650.257 3469618.757 4864032.488 4743365.397 4363413.587 4327140.443 5228381.328 4808998.774 4673491.49 3819658.552 1400715.384 4376407.076 2234599.49 2052217.237 1708214.091 1304762.142 2352364.225 2305247.405 2203760.461 2513186.533 4037608.179 4229034.816 4160196.731 3541671.072 4692993.025 4102007.064 4154543.872 3770477.939 5769951.297 6038963.158 3558988.45 4691030.782 3442427.882 3686591.882 2124955.581 1361531.432 3388082.411 4892695.73 3138716.301 2755351.645 3908434.952 5423594.078 4794052.873 3106290.984 4191965.08 3468392.455 3568630.759 4805561.145 4223478.57 5184036.518 4961830.983 4293866.793 4574810.025 4537143.953 4071680.581 4825887.184 3119770.494 3993492.358 2552596.302 3616338.584 2822709.219 1617231.523 2861740.198 1846147.357 2400616.853 1944438.999 2254252.651 2683461.334 4193946.812 4358923.283 3130236.994 4853328.452 4034424.719 4769118.841 5369534.51 3053755.83 4889200.504 2204843.269 4805776.621 4539014.93 4176746.805 3159826.107 3361744.536 4951012.418 4964648.843 4911358.135 2569822.121 2215143.71 3690619.901 4966113.21 3428895.111 5056622.703 4565143.712 3655305.337 4251461.202 4266175.843 5329207.66 3793952.599 4881526.08 4583907.181 4994744.299 3387829.204 2967149.72 3742365.046 3743238.041 4528092.429 3619229.021 2248974.406 2004894.591 1610009.203 2376994.534 2929830.05 1633822.409 2040456.858 2659881.238 1091102.366 3246729.623 3367667.863 3882082.711 3867974.477 3904810.403 4717836.618 4505358.107 4978062.325 3917847.605 4453727.28 5454514.104 4937921.07 3562823.291 3624040.45 4347094.016 4559087.161 3784246.357 2893977.833 1461001.19 5531897.043 5013054.982 4089088.929 3278144.457 4361166.478 4894731.547 4867854.745 5306357.833 4023935.183 3419190.149 4027375.181 4395894.709 4585537.513 4229167.22 4637092.238 4149562.257 4060183.69 2969465.95 2241711.276 2176314.848 1475743.836 1761393.052 - - - - - 1142.2192 55.6 4 1144.2162_55.6 2341005.625 4987985.453 3118586.881 3125975.82 1050184.024 3655820.994 2906430.411 3624516.896 3669869.292 4197030.076 2428189.739 2363353.654 3408339.997 3388495.147 3894046.323 2554197.273 3199684.631 2377104.246 3727341.062 3353552.301 3211310.252 3934101.918 1403227.878 3060404.788 3587966.825 2275393.867 2785145.421 2958275.475 4330079.28 3582920.69 3472882.482 3766125.968 3310435.056 3664881.245 3694799.108 3114977.808 3000613.891 3312920.871 3341845.544 3972973.009 4324579.8 4075541.143 4207547.909 3679873.798 887777.0072 3112857.889 2632088.782 3073730.449 0 2639760.612 2154902.961 2151193.553 2652025.03 2358604.976 3787712.646 3803600.497 3573497.439 3424918.293 4225203.103 2665246.144 3943044.094 4144452.784 4863896.323 4295551.086 2579694.668 3195307.397 3339563.133 3825196.609 3518726.359 3204748.059 3674070.506 2836467.847 1322481.049 1991016.674 3473574.41 4021898.181 4441359.159 2703403.484 2695784.921 957400.2348 4163019.385 2620048.549 3440328.054 3823301.749 4403895.102 3880691.517 2918267.014 4053595.976 3463633.692 3968859.965 2163381.264 2827876.285 1967248.733 2478682.98 1832369.479 2084218.289 0 2783893.272 1758809.272 2508080.185 2119020.551 1752982.835 4269342.073 3390801.909 3263117.075 2977161.131 3232880.129 4194274.208 2932628.151 2442460.715 4523961.686 2831896.216 2289062.1 4380039.681 3003553.421 3489571.208 3462165.858 4026599.713 3601125.012 3260185.718 1898485.563 2549529.312 3417722.562 2457411.073 3714677.057 3061933.679 2958237.133 3610285.881 4220989.629 2801835.279 3815938.027 3554456.411 3940250.137 4156915.949 4197248.896 1607698.438 3142286.182 3862576.397 3492007.791 3354177.916 2769881.237 2018060.208 1517748.067 2180011.722 0 0 2205382.585 2591041.138 1282729.142 1844936.857 4107001.032 2035515.442 2924735.411 3059063.19 3940137.427 2399398.174 4103226.131 4278737.195 3429058.122 4034650.92 4222749.88 4815283.431 2732256.064 3935312.994 3800416.933 3746725.277 2656002.376 1834488.981 1967467.216 4327307.477 2862480.6 2137412.177 2168510.913 3750507.345 3622895.887 3458410.197 4281668.034 2425719.407 1748912.721 3012899.493 3871259.132 3774820.986 4169201.234 3911324.282 4131721.857 2559342.037 2842206.036 2534213.004 2835450.805 0 1733276.575 C12051 Micrococcin;Micrococcin P1;BRN1070340 M+H Unique NA 1144.2162 55.6 3 1144.7826_65.5 10992412.5 8071143.349 8623249.136 6120565.445 10527638.82 5488267.541 16631011.81 12017459.49 13297426.28 12855716.23 10767490.16 12311000.38 11540788.45 12731614.98 14581618.35 12433521.26 12279530.72 21018335.52 15720709.91 20956692.81 11083632.14 10877541.89 17176847.8 18845329.46 10449347.83 10010023.07 14974468.63 13877202.87 13463377.11 17737955.37 9333239.251 17254757.96 13700991.73 12697312.5 10176339.36 12101991.13 8646387.498 6111198.032 11539584.44 11728724.95 18210000.63 11617793.19 6053605.031 15254964.66 11279110.2 9878369.361 1958158.534 2664014.914 1922080.797 6419466.443 7316836.155 7440271.002 8783397.289 8625673.071 11979766.72 10323686.22 14377937 13961113.13 20378440.09 18407077.89 18706751.25 12902670.89 18691011.79 18313482.1 21128233.61 13738138.63 16286715.14 9399853.505 9028650.785 9797212.342 16613636.39 6877142.583 7265244.858 5233567.397 12593525.18 8885724.335 18942485.68 10962401.87 15685280.94 11496230.54 17633111.49 11758283.44 16053522.24 9911812.268 6971567.344 12608306.31 10980407.8 11297657.56 15440000.88 8559643.452 13216632.19 13007890.15 7388293.978 9991647.746 4333892.961 4420078.473 4025544.113 4101427.572 3815262.545 5879422.172 13851628.83 6802272.568 8276280.048 6803481.018 5898035.39 7011414.44 14404751.09 11783408.98 16729909.24 13669815.9 14894140.34 16652525.27 16193040.86 16999966.4 11171795.7 20543061.02 10658821.85 13662176.3 16087285.87 15128888.51 9020145.769 9234942.401 14575099.72 18492025.87 16756016.04 7864810.726 12830398.39 15553239.42 11471141.36 15584148.08 9658990.413 15979249.45 10251327.11 14348604.32 10080289.49 14038390.68 5516574.447 7646851.346 14087197.25 7182649.661 10251507.16 12093147.03 4887405.476 5756200.988 3853154.454 4828604.528 10734964.98 7065784.571 7285481.963 7237448.989 9291369.232 7965131.426 9832980.501 7607577.185 12434244.25 15436866.93 16223105.54 16135685.09 13750777.15 11975824.46 10941202.42 7315915.823 10567079.79 11051058.54 17477576.95 20128907.16 14145762.06 7742856.86 7016993.056 11723982.34 18679343.25 17282707.96 26376124.97 6432701.086 8979420.703 10784020.74 13808198.28 17417862.24 4593228.553 12293593.99 10619836.37 11769514.48 19985511.16 15654418.23 11424701.03 9185355.899 8737229.605 5029178.126 7322279.483 6505428.087 5626770.467 - - - - - 1144.7826 65.5 4 1145.283_65.5 6570938.172 4787691.185 4889708.192 5105378.831 6663358.226 4715368.043 8526148.088 6496513.528 6083281.974 5776363.177 5236242.415 5722554.169 5870975.32 5314214.017 6496004.508 5498415.694 6494655.392 9579592.051 6851233.037 8370207.4 5965661.157 5619569.81 6979662.964 6859723.88 5576004.813 6331511.148 7699208.315 5888383.345 5001766.465 5416819.847 5622112.749 6974729.504 5234225.031 5679843.289 6298654.247 7191978.964 5864102.483 5515503.066 7837648.952 7362655.686 5502057.195 6155534.66 3830317.763 7040429.286 5892917.067 5553339.799 3300248.333 4131208.853 8936100.133 4672193.56 4081688.256 4325795.432 8103866.165 7866903.596 7685725.351 7672750.812 6878314.149 8109608.905 8272437.926 6846057.347 10289111.13 7373840.701 8077913.013 6762189.365 9654899.124 9165061.529 7211557.106 6885425.074 4922824.132 5827534.325 7753939.872 5760022.774 5320169.993 5413177.004 5527858.225 5650892.251 6151205.959 5562653.382 6254948.759 6804832.235 6505340.027 3962592.551 7068261.059 5566092.181 6138674.716 4547752.506 5447637.787 5365548.826 6080758.663 5750177.922 6687985.059 6189309.533 4538314.824 3680349.206 3598661.166 3321649.087 6856751.033 4522275.035 3822642.141 4050270.783 5911636.211 5731823.563 6590033.377 8415575.83 4794053.162 7052515.212 7595687.137 6807984.375 6732134.281 5050799.288 7938899.406 7360231.186 6461837.533 6043800.476 5802896.434 7005133.297 6511569.412 7508366.072 5676750.778 8370348.299 4763152.601 7170991.349 4767526.276 8108489.302 6700859.639 5157652.005 6811360.501 6707160.516 5350061.71 5506452.433 6434162.781 8291567.475 5691139.667 6611499.917 5367985.582 5736795.512 4752516.054 6753451.787 5621532.801 5873175.878 6830142.283 3967902.879 4529925.338 3284977.878 0 9290744.94 6056754.328 4783089.572 5406434.34 4368757.024 5901595.974 7793335.214 6785082.665 7223992.133 5098654.227 5731251.884 7786602.495 7793575.997 8636611.846 5276731.943 5036780.949 5394688.216 5091063.165 8562348.934 7344947.513 6158834.708 6044962.873 5424798.868 6220983.26 5723060.015 6116233.247 8455552.76 8177114.634 6052474.111 5653972.782 4794967.42 6438720.158 6955153.452 4141330.017 5742852.815 6839081.066 4810475.405 7425862.665 6140343.383 5140862.486 5728140.104 5694757.368 3772895.979 4075284.596 5815079.75 5024033.918 C04804 UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-26-diaminopimeloyl-D-alanine;UDP-N-acetylmuramoyl-L-Ala-D-gamma-Glu-6-carboxy-L-Lys-D-Ala;UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-6-carboxy-L-lysyl-D-alanine M+Na Unique NA 1145.283 65.5 4 1145.7845_65.5 3380371.911 2439508.752 2766745.827 2930803.196 3429558.027 2723775.632 4621049.883 2980312.584 2949755.504 2347378.724 2852097.33 3482061.457 5035597.147 2959101.315 3342400.768 0 6196866.366 4658422.612 3355439.73 4018086.351 2880129.176 2302486.967 4174808.175 4218718.29 2497719.213 2794974.298 3834223.486 0 3332259.755 4126813.139 0 3657308.338 3748697.371 3310167.209 3646256.644 3412397.348 2945718.22 3205312.127 4135359.804 3513349.841 3544055.415 2652986.313 4415415.608 3190475.13 2543976.663 2610780.276 4884922.216 5484831.091 2846398.677 2151022.576 3928758.01 1461845.829 5611427.482 3343200.541 3892615.259 5460407.288 3568856.472 5964765.188 4265571.794 3630080.618 5055946.105 4567168.27 4137776.369 5144870.368 5672541.541 4832854.643 3843314.948 3778012.835 4010297.344 2741890.945 3223173.764 3322801.996 3620043.308 3566307.446 4404628.554 2345967.831 3604922.202 3120439.736 3651938.012 3807937.063 3705352.722 4793120.803 2790104.643 3036398.697 2870114.047 2756722.381 3621520.571 1377996.849 3200881.566 3083983.158 3573501.109 3316813.745 2346294.132 1964648.653 0 0 2387529.985 0 4079521.195 0 3145636.957 3274025.41 2851771.371 5849951.81 3382742.975 4874404.504 3374765.929 2902978.762 0 2147192.994 3937829.425 4981485.741 4161967.576 3898524.306 3498261.169 3174408.241 3619531.446 3603189.264 3414456.794 5043253.607 4589323.685 3174260.55 4722153.112 4258965.298 3258947.664 2469760.174 5399186.279 2337485.283 2636732.551 3206013.582 1956113.869 3681752.829 4209886.753 4719586.306 3126345.848 4363423.04 2742439.597 4106565.362 3857445.611 2081752.234 3369047.519 3595308.761 2963951.694 1414159.388 1147471.595 2532396.777 6648855.217 3963720.701 3461657.282 3207600.359 3015708.68 3860973.75 3381511.225 2954182.676 2978664.093 3466604.601 4050587.802 3959747.09 4499817.441 3452950.723 2930377.559 2856711.316 3080645.249 3742942.152 2924922.078 3410971.472 2397321.916 3454125.372 3252027.313 3284036.12 2875435.712 4847138.37 4598293.244 3455313.452 3373194.408 2802945.022 3434525.154 3696441.483 0 3669400.27 3507869.971 3346346.387 4136068.466 2660463 2174437.109 3491290.575 3171389.494 6224081.556 2383486.468 2386814.771 3516016.324 - - - - - 1145.7845 65.5 4 1146.2131_55.6 1438717.696 0 0 0 2661730.321 2438770.104 1624888.603 2640188.564 2457410.874 2751648.611 2456924.124 2774728.015 1969701.857 2689641.048 2009454.86 2500269.868 2207207.348 1657815.705 3339065.513 2233865.022 1627570.99 3289656.004 1733936.826 2408094.768 2618861.899 3013238.798 2053744.724 1713802.478 2786393.351 2764012.28 3106653.795 2507351.423 2061844.068 2731517.333 2861610.695 2317873.685 2238565.01 2172891.035 2379220.408 2218198.469 3191585.967 2860784.098 2518908.885 2276145.398 2651468.447 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0 0 3985794.659 2317851.482 0 0 0 0 0 2148539.975 0 2271652.215 0 0 0 1653875.542 3616927.059 0 0 0 0 0 0 3195305.818 0 0 0 0 0 0 0 0 0 1696506.825 0 0 2291603.904 0 2392412.294 2527336.141 0 0 0 2604088.595 2670803.211 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2152158.371 0 0 0 0 2685734.359 0 0 0 0 0 2265204.931 - - - - - 1175.777 26.8 4 1176.7784_26.7 2207100.914 0 0 0 0 0 2286737.325 2430235.57 2577043.406 4210620.418 1852817.716 0 2992767.507 2743228.539 0 3991532.233 2790713.895 0 0 0 2061041.255 0 3964498.212 0 0 0 2794576.436 0 2479164.563 0 3099555.538 4388091.064 4060138.027 5241698.984 0 0 2821191.037 0 2188597.793 6805601.378 4345055.957 0 0 0 0 0 0 0 0 0 0 0 0 1333802.984 0 2444317.693 1879690.625 0 0 2208203.229 2558962.468 0 0 0 0 0 0 2579203.028 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2630656.063 0 2022647.475 0 0 0 0 0 0 0 5930469.855 0 0 1332893.787 1513752.562 0 0 0 2146853.989 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4499560.85 0 0 2807497.469 0 0 0 0 0 0 2714433.658 0 0 0 0 0 0 0 0 0 0 880355.9591 0 0 2773996.405 0 0 0 0 0 0 0 0 0 0 0 0 2232243.28 0 0 1427369.684 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2587309.558 0 0 0 0 0 2434655.882 - - - - - 1176.7784 26.7 4 1178.7751_65.6 24025338.17 8334058.347 15942694.81 5193211.673 7272691.845 6812090.893 12063520.53 12932457.55 9858178.107 12286839.37 15158794.34 14654176.04 6276223.001 12269814.4 6940403.371 6442467.466 6738902.622 23534759.67 10277189.55 8158803.507 13349662.48 6938251.065 13048030.65 8012292.686 6852269.278 7455056.466 8133054.044 13072820.19 17746336.65 21604367.84 6803162.577 7875837.831 12065144.39 7478162.232 19784964.16 11303521.4 13052328.29 7138289.911 14812903.55 15230461.27 7678389.982 13091402.12 6366989.722 16741584.17 7031138.327 9806931.613 5084471.849 5188395.215 4712788.522 6676095.789 6299678.723 6592571.407 10967410.93 11029135.01 11960386.46 10814683.49 9376388.692 24141276.37 10613826.53 9431549.275 24351283.67 21901401.96 11545881.64 15268548.28 11135771.24 26865589.48 9512509.513 10194105.33 12525123.36 8990269.015 15877974.72 12532354.33 8931933.069 9268933.552 8679819.678 8525397.489 9373264.49 16633464.13 9118846.486 9861489.774 9218368.639 9857552.758 9702032.474 12822113.66 9163483.851 6744140.444 8923935.708 8185142.361 10262119.83 8809248.249 9185908.243 8592338.628 8075726.506 8043419.931 5165959.591 5096931.697 5447350.9 5708539.627 5813988.231 5738432.719 10254981.94 10432044.04 9620917.77 10790364.54 8832181.356 11379062.61 17594508.6 9643008.811 9150692.116 7560195.474 23865073.36 11543142.51 9492814.207 8841364.696 9041706.432 9515474.577 20312365.79 19783561.69 8315642.383 10630403.11 9908437.149 10638133.17 22331876.25 17140198.35 8795530.813 8363274.979 11514931.6 19994810.15 7438128.96 7561911.367 8412524.42 9201266.661 7819675.824 8895774.303 13350747.79 9760517.78 8247809.434 8979700.78 8592501.829 8998573.947 9685097.526 18554984.63 5535545.235 8690073.053 5516307.082 5295175.918 6491435.097 6096193.596 9742284.472 9414574.616 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6643042.996 5242861.27 5156890.014 3554257.094 5176941.957 4881006.574 4107303.671 0 3331536.148 5049681.961 4187169.992 7505529.697 3690653.017 5984602.161 5674989.632 6492935.925 5980814.111 4748999.914 6332065.697 5949840.629 5084140.993 6262766.112 6309932.891 6638822.781 5215978.435 7086181.688 7522708.087 4410031.826 5783231.104 4877450.811 5991231.316 7090820.906 5816528.118 5172555.334 4449643.068 4777159.347 4801655.726 5443141.833 4816384.235 5452229.527 6032881.465 5384539.749 6001295.986 5641949.375 4669796.099 5069121.366 3635318.974 4099406.607 5069380.829 5123083.691 4225838.347 4661624.506 5350774.403 3356026.265 3904884.396 7655409.143 0 0 3320357 3022782.974 2704248.853 3928715.788 7062165.095 5224626.905 4973093.01 5357776.069 6842282.666 6447986.788 5640602.537 5940829.81 3970203.583 5513371.147 7105182.962 4767290.983 5385135.46 5361079.596 6546263.838 5944917.874 5187416.557 4292454.876 6148260.538 5742190.239 6290420.244 6344457.245 7057522.755 5673470.933 4114248.502 7156417.458 4892863.296 3798156.119 4681487.386 4592469.14 4857463.532 4359418.351 5527305.667 4814368.037 5399281.865 4416234.232 5577334.858 4513983.632 4203564.136 5018339.605 6115678.279 8907874.352 0 3040059.274 3865470.582 4612787.994 3443257 4979498.587 4956466.508 6961384.28 6325183.883 5107202.449 6146726.915 4769935.991 5227053.482 6152796.38 5723337.626 6540145.321 4999145.725 5560239.327 4341214.212 4065700.643 5024609.111 4909350.207 6233702.158 4079572.497 6826213.51 4725412.136 3910970.751 7666749.973 7263275.937 8092727.983 4791009.686 4428190.809 3546606.833 5401994.839 6072178.351 4778704.03 4511561.408 5410550.791 4708742.688 6627941.493 4843658.208 3154176.59 5686665.585 5202774.606 2801401.665 2946180.701 6164018.239 7839855.831 C10221;C10238;C17639;C17640 Epicatechin-(4beta-8)-ent-epicatechin;Procyanidin B4;Catechin-(4alpha-8)-epicatechin;Procyanidin B2;Procyanidol B2;Procyanidin B5;Procyanidol B5 2M+Na;2M+Na;2M+Na;2M+Na Multiple NA;InChIKey=XFZJEEAOWLFHDH-VUGKQVTMSA-N;InChIKey=XFZJEEAOWLFHDH-NFJBMHMQSA-N;InChIKey=GMISZFQPFDAPGI-WXXMRKNTSA-N 1179.2789 65.5 4;4;4;4 1179.7802_65.5 5590179.147 5271418.907 3429880.648 4397964.096 5855539.504 5816475.151 6860612.202 5654890.814 3433355.905 4406943.323 5491733.14 5785713.528 5997000.6 5638632.877 6480870.687 5974852.51 5770632.308 7209024.998 6085630.457 7310440.628 6373344.946 6869782.781 7911784.038 5939782.575 5312278.487 7583735.703 4890201.857 3796629.963 5475194.555 6323935.23 5809713.67 7497914.657 5957308.845 7319592.651 6513174.334 6534470.425 4764319.496 4318632.385 5064474.938 4802829.896 6771641.778 5316853.919 4654962.191 6362733.624 4660713.566 5203449.235 3371445.317 3189483.377 4145219.807 3971411.073 3376020.462 4254348.328 5685204.987 7052020.455 6374973.334 5578296.387 7160905.946 7888625.249 7494891.757 6218930.029 8081563.678 7920557.652 7580678.434 7098558.899 6564688.991 3840932.882 6577049.37 5988234.109 6103350.252 5572211.067 6231390.713 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2420526.329 0 0 0 1756959.307 1420045.017 0 0 0 1414591.735 - - - - - 1212.2062 55.3 4 1212.7724_65.6 15620366.22 7578352.87 6243926.043 8356129.829 10926480.68 10392997.31 13423280.48 10144642.13 9987590.09 9104020.029 9132763.369 11902323.42 9882228.691 8723992.442 11358273.8 8928078.217 10539655.32 13804275.22 10913346.4 13719742.44 8771487.692 10272794.14 19072310.37 13333009.38 7490535.565 8521870.798 12534630.39 9134160.085 9874327.564 11571734.46 10030891.14 7822235.025 34319221.4 15697988.41 8598264.419 10525746.83 10172952.58 9565509.817 4795555.505 23096641.99 9278268.657 11118755.19 8253874.786 11762778.5 10664235.87 9311040.434 7206468.975 6245660.489 6995041.14 5302447.589 4893729.66 5502228.571 12170927.94 14476585.69 13957897.22 22170436.6 18359661.07 15372335.6 14275273.44 12672391.08 17218412.98 11298183.65 14853587.94 17098533.52 16727712.53 16563510.77 7037463.441 31629463.67 8232553.52 8340130.087 10927233.49 11755914.6 8003882.663 5985553.887 8465892.701 8923914.561 12737983.42 6726572.083 12092257.22 13711572.97 12285987.35 10918399.75 11135657.51 11240781.55 10943146.75 7923456.779 10554424.52 7591539.486 13861279.38 11364248.2 12422563.08 11420280.62 9724068.413 5720718.235 5525778.118 2827265.601 2750669.134 5272003.784 3587225.449 4142408.05 16726126.82 9163353.089 10200729.63 12286307.56 9556433.931 14436294.62 9368415.76 16955729.13 14727708.78 9995625.232 17427838.42 21200919.17 16424389.14 15712062.79 10284251.89 16250418.17 12914231.6 16443596.08 13012322.81 11369170.34 19997529.26 12713665.61 19496498.47 14600769.76 14375966.88 12002998.06 21196624.23 16933199.11 9217904.354 10883461.08 9536868.412 11227760.22 6985646.339 15733409.13 0 16706323.01 9398019.594 10716931.71 12472705.2 12540165.46 7194846.53 5643278.97 2660872.13 5195585.852 3338348.288 6184303.575 1154372.637 7352041.327 5221892.899 10488361.28 4135317.569 6054539.605 8863545.715 14244424.11 8698426.832 14864258.66 13362053.21 16226851.57 19007794.6 10384339.15 7702681.83 7474079.779 8915204.662 13568539.34 13695703.86 14470919.73 13246490.89 9993898.527 9930942.528 11189599.6 12802599.03 19977934.38 17742093.33 11186777.24 10004256.74 9077766.8 16203517.27 16343345.99 11197485.11 10198501.14 16139015.72 9989957.569 17712812.77 13371101.36 9710120.374 10266237.61 7730031.24 1922918.674 3092428.936 5691576.925 21055735.7 C01289;C20620 N-Acetyl-D-glucosaminyldiphosphoundecaprenol;N-Acetyl-D-glucosaminyldiphospho-ditransoctacis-undecaprenol;N-Acetyl-alpha-D-glucosaminyl-diphospho-ditransoctacis-undecaprenol;Lipid I;N-Acetyl-alpha-D-galactosaminyl-diphospho-ditransoctacis-undecaprenol;N-Acetyl-alpha-D-galactosaminyl-1-diphospho-ditransoctacis-undecaprenol M+2ACN+H;M+2ACN+H Multiple NA;NA 1212.7724 65.6 4;4 1213.2719_65.5 5324448.252 4185234.683 2793642.362 2999112.949 6166258.422 3264130.498 7764745.391 5279691.997 3996451.627 2973856.444 2693301.26 5530684.598 6229892.782 4073246.505 4386233.235 2766374.296 5692875.967 6638590.908 4605765.425 6907084.754 4093760.322 4764221.644 6995572.904 6130901.927 3691966.082 2973930.259 6813883.04 3343121.724 5643968.04 5023620.025 4963225.706 5309979.164 4956188.753 5270387.643 4283663.144 4239723.113 4257921.073 3237214.931 5777179.807 4947519.352 5742844.659 4541746.176 3161175.77 4336999.169 4630575.78 3048785.38 1001448.629 5308429.82 0 0 0 0 5042894.345 5979990.148 5576630.507 5294943.846 5249406.354 5734283.979 5060733.476 4823946.757 6279937.349 5318862.495 5136427.887 5405381.485 6661811.675 5756962.473 4549648.501 4906254.099 4110814.936 4885944.375 5623943.419 4098516.124 4593913.438 3828044.556 4490499.608 4288282.44 4474930.663 4388779.74 5061882.454 4854285.337 3938583.208 4486218.652 4660677.523 3977009.531 4289549.441 3469746.384 4373706.025 4389567.016 4787263.225 3803129.893 4421432.939 4178937.198 3776163.963 3798695.277 0 0 0 2401915.055 0 2804070.617 5221669.935 4459381.077 4321087.307 5212756.955 5113605.322 5072245.07 5196921.362 4662101.302 4399443.562 3001633.004 5059677.057 6543713.482 5409998.564 4265569.504 10475745.16 4298247.675 5264579.8 5271978.174 4807677.21 4181257.888 5388742.569 4578574.818 5856656.085 5566765.357 4049060.299 3772693.431 6245268.512 4937137.457 3658518.084 3495533.957 4123160.872 5048486.959 3909567.197 5230344.149 3466272.842 5912584.942 4153145.756 2895792.211 4062459.27 4949164.217 5096161.309 3680108.428 2131798.562 0 2986354.201 3513549.794 1736549.597 3959828 5676750.93 3687835.482 3234098.877 5808319.001 5040916.026 5245036.422 4132384.437 6316767.924 5821758.658 6500105.867 5882675.858 4398520.364 0 6452727.097 3484280.713 4807065.982 5977322.604 6749082.092 4553087.526 5031597.419 4701251.891 3718206.223 7303327.953 6452849.174 3545291.876 4671179.316 3452095.822 3492244.996 5362820.058 4764151.93 1995224.164 4045787.614 4483789.869 4487488.087 5992118.62 4947444.372 3202339.408 3359072.896 4047103.835 2450493.586 5004894.932 3713473.858 3742483.801 C12095;C16297 Cyanidin 3-O-(6-O-p-coumaroyl)glucoside;Pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside) 2M+Na;2M+Na Multiple NA;NA 1213.2719 65.5 4;4 1213.7735_65.5 3565696.82 0 0 0 0 2020706.998 3367377.018 0 2154884.425 0 0 2328120.508 0 0 2245193.061 0 0 0 15183721.41 2738059.107 2199557.199 5499941.27 2845978.22 3842574.376 0 0 2072201.57 0 0 0 0 4124296.287 3207097.098 2562254.622 0 0 3323112.865 2344518.507 4438804.346 3148049.984 2266995.438 0 0 0 0 1746814.547 0 0 0 16913617.28 0 0 3469421.894 2936579.103 3657709.545 3109102.666 2482731.776 3143956.956 3615532.732 0 3934965.042 3867315.045 2210394.04 3412520.424 3226528.702 2987596.734 3097840.09 2446959.561 0 2642949.457 2915373.962 2516488.642 2388713.183 2725004.172 3168569.614 2084986.221 5399929.681 2653928.173 2538644.059 2870707.855 3038222.864 5273498.534 5127370.403 2298697.707 0 8436184.777 0 0 2954861.854 3561438.854 2442001.398 2743776.672 1422338.757 2124418.355 0 0 0 0 0 0 2564484.482 1480220.96 8758849.326 2234595.113 2171620.378 3352446.014 3496864.485 0 2236360.083 1623430.55 0 3673505.194 0 0 0 1902793.478 0 3953284.389 0 0 3351049.066 3120310.561 5299399.037 3552606 0 4485738.699 4309015.59 0 0 1476498.042 0 1845000.943 0 2723810.208 0 5140499.824 1780758.837 2173683.78 6080766.051 2101624.827 1899466.761 2315279.963 3227705.426 14791139.16 0 0 14591247.41 0 3309592.155 3765379.242 0 0 3768500.333 0 2183117.369 0 3846066.587 5544836.897 0 5772978.115 0 0 0 3434753.138 0 0 0 3575526.187 2936204.003 0 1804609.448 3214935.932 5190901.528 2418542.827 0 0 0 0 0 0 3544766.634 0 3387604.17 3312787.497 0 2464158.966 2939998.44 489954.2916 0 0 0 - - - - - 1213.7735 65.5 4 1218.6456_55.2 1193887.312 0 0 0 0 0 0 0 1279505.817 0 0 0 0 0 0 0 0 0 1499443.005 0 2498693.311 2115787.827 2589636.414 0 2873536.092 0 0 1560634.718 1710298.216 0 0 0 0 1468107.076 0 5475949.621 4221964.034 1418981.969 1410667.676 0 0 1516443.589 5228041.628 0 1425917.409 3539547.76 0 7873201.593 0 0 0 0 0 0 0 0 0 0 0 4058052.508 0 0 0 0 0 1555681.478 0 0 0 1113787.27 0 0 0 4544814.396 0 0 0 0 0 0 0 0 2222303.431 1697447.256 4177295.427 0 0 0 0 0 0 0 0 4509782.57 0 0 0 778259.0329 0 0 1864955.603 2341017.678 3807577.737 0 0 0 3373333.042 0 0 0 0 0 0 0 0 0 0 3434229.057 0 3626582.08 0 2685422.14 0 0 0 0 0 2802015.151 0 0 0 0 0 0 0 0 0 0 0 0 0 11826915.88 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 984121.7947 6298936.511 0 4832913.577 0 0 0 5588952.87 0 0 2160973.4 0 0 0 0 2702790.512 - - - - - 1218.6456 55.2 4 1219.1316_55.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14252717.7 0 0 0 0 0 0 1706044.601 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15244605.53 0 0 4975931.796 3026223.062 0 0 0 0 1949846.634 2852598.598 0 2398481.627 0 2174516.318 0 0 2030430.662 0 0 1661997.502 1875951.884 1559953.214 0 0 0 0 0 0 0 0 0 2177752.27 0 2198193.991 0 0 0 0 2337042.129 0 6169845.347 0 0 2204872.672 0 0 0 0 0 0 2812400.829 1529969.786 0 2120608.874 0 2608925.31 2694273.244 0 1977750.735 3028056.94 1614323.657 0 2661525.479 1699400.208 1610414.9 0 2523808.493 0 1670781.379 2072079.453 0 0 0 6991389.931 0 0 0 0 368744.4308 0 1572411.726 0 0 0 0 0 0 2251842.568 2299280.692 3131064.867 3308179.142 2079399.686 0 0 0 0 0 2821004.348 0 0 0 0 8890480.759 2575159.668 0 0 2545792.33 0 0 2492141.684 0 1876362.286 3020897.771 1707205.597 2171559.8 0 0 0 0 - - - - - 1219.1316 55.3 4 1220.1262_55.4 0 0 0 0 0 5640469.07 0 0 0 0 0 0 0 1494440.042 0 0 3111359.479 0 0 0 0 2877481.991 0 0 0 0 0 0 0 8250942.381 0 0 0 1024637.115 0 0 0 0 0 0 0 0 0 0 0 0 10952947.09 8074159.046 0 0 0 0 6877287.44 0 0 0 0 0 0 0 0 1631192.401 0 2076798.973 2461091.937 4228616.511 1486272.993 1974012.955 6348057.113 2443887.971 11332458.41 0 0 1245512.875 1585295.56 2329280.354 0 1793945.07 1924000.787 2280674.463 3644517.44 10760262.27 1698514.151 1777731.078 2550804.278 1960904.953 0 2376473.279 0 1474326.239 1927631.513 0 1563226.041 3713406.532 0 13769890.48 0 0 0 0 735683.9765 1248971.235 2524523.516 0 1879514.382 2359637.133 0 0 2410074.904 4878613.503 0 0 2622467.026 0 0 8427659.107 0 1922403.009 0 0 0 6834467.592 0 6168657.355 2003363.028 2431037.256 0 4847696.761 2814314.893 3113565.014 2871577.081 2225826.957 0 2882743.912 2430327.603 1797910.558 3971494.047 2312176.416 2125617.631 2108494.311 1499651.929 1751238.83 0 0 0 0 2393448.414 5669957.135 1514079.36 3442442.192 0 5708839.248 2520661.872 1645399.499 0 4081180.607 0 0 0 1979279.161 2734664.34 2403500.149 2351082.062 3220052.638 2442445.82 0 0 13889285.25 13293586.05 2518347.098 0 0 0 0 4833840.428 0 0 0 2227001.155 0 2758902.739 0 2274458.91 2046578.81 2186298.606 2291908.913 0 982695.5602 0 0 2441232.855 - - - - - 1220.1262 55.4 4 1221.1276_55.4 0 7797431.121 0 0 0 0 0 0 0 4047129.402 0 0 0 0 0 0 0 0 0 0 0 0 0 4537823.739 966643.8829 0 0 0 0 0 0 0 0 0 3650913.491 0 0 0 0 0 0 6661764.243 0 0 0 0 0 0 5419463.225 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6986788.003 2481463.316 1459886.478 0 0 5062841.321 0 5159191.783 3615378.507 3622442.993 0 3446910.568 2635396.305 3007953.173 0 0 2543933.526 7457344.789 0 2920591.171 2571114.922 2526905.396 2673102.651 2878848.769 0 0 0 0 2147024.15 2166038.956 0 0 0 0 9366940.947 4734338.292 0 0 3759777.667 0 3186897.678 3091325.146 0 5629525.295 3742081.206 0 3600039.945 0 2226898.283 3656431.009 2493841.672 3138890.715 2554950.339 0 3651923.468 2782122.76 0 0 3412576.005 0 0 3141973.563 0 5816534.545 3509630.133 5410844.133 2880764.312 7834062.893 4214477.486 3192329.223 3218398.084 0 2521238.706 3646367.216 3560236.803 3827626.107 2087940.135 2272511.612 0 0 0 0 0 7501473.627 2062799.382 4578666.114 0 0 0 0 3143027.701 2521767.516 0 3707138.097 0 0 3201599.627 6691127.599 6129712.491 2495698.443 0 0 2725593.48 2009148.51 5985539.535 3084846.544 3050195.099 3138865.93 0 2924964.596 2179129.186 2919166.997 8326124.66 7017418.389 2821343.11 3084442.203 0 0 3012824.062 2748618.32 2918889.546 2121025.676 2650923.058 0 0 0 2152097.082 - - - - - 1221.1276 55.4 4 1222.1245_55.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3104467.351 4556125.446 0 0 0 0 9382606.707 0 0 0 2394573.036 0 0 0 0 1819581.359 0 3414912.599 0 0 0 0 0 0 0 0 0 0 0 0 0 10784586.09 4354616.06 0 0 0 0 6161352.617 0 0 0 1823957.389 0 0 0 0 0 0 3932011.798 2388207.162 7343033.68 0 2088597.035 2650015.05 6975590.255 2369228.791 0 5901845.442 2256492.56 2566847.175 2635515.991 0 2763626.316 2621727.261 2375280.673 2816880.064 6032508.642 2119106.18 2552631.049 0 2331527.934 7366941.919 0 2372898.497 2926209.924 3640630.857 0 2015031.876 0 0 0 0 0 3035140.377 3933141.938 1486685.07 0 1909683.214 3087609.6 2607222.891 0 0 0 0 1899552.762 1855242.719 2889666.973 0 0 0 0 0 2266612.747 0 0 0 1999218.87 6183116.86 0 2144498.105 17761315.38 2255664.116 3009288.041 10483363 0 4288209.304 0 6217049.476 3007581.414 0 2658141.232 3609084.185 2828436.956 6967958.331 1682946.343 1483296.267 0 0 0 0 719715.02 0 0 1628696.209 2019528.797 15017958.83 0 0 10822446.45 3827539.311 0 0 0 0 1332275.382 0 1700682.872 0 0 0 0 0 0 0 5362977.479 0 0 0 0 0 3543030.528 4069151.48 0 1623467.833 5205771.82 0 4598449.959 1730498.574 2015359.904 2601323.052 0 0 0 0 0 - - - - - 1222.1245 55.4 4 1226.706_65.1 0 0 0 0 0 1493871.102 2026232.558 2245295.318 1931432.81 2766730.629 2660603.219 0 3452362.091 2391792.119 1982851.196 2236899.362 2070277.817 0 0 0 2548792.942 0 0 10424913.3 2330507.902 0 3599388.558 3655726.417 3118276.717 0 0 3132282.929 1879314.81 0 3433220.34 0 2153798.179 0 2303138.573 0 2917711.828 2145203.82 2806475.765 3096347.5 0 2329008.196 0 0 0 0 0 0 0 1792213.404 0 4899195.508 2311396.062 0 2562106.092 0 0 2307813.973 2134757.79 1277298.089 7155345.91 0 1877959.006 0 0 2410316.684 0 2146493.594 7330177.493 9198219.387 2366497.902 1696406.789 0 0 0 2967293.17 1991685.269 0 0 2085026.527 2082571.19 2719275.688 2027944.794 4194854.005 0 2705987.175 2201405.257 0 1497999.919 3734440.959 0 0 0 0 4844915.927 0 3395240.382 2448106.662 0 2522030.798 0 2940771.609 3161015.245 0 7201563.223 0 2440256.666 2635731.951 2872458.534 0 4151402.251 2860437.445 0 0 0 0 0 6430676.725 0 0 2373886.782 2315563.069 10058928.5 0 3224109.476 1936886.409 0 1604151.909 2525545.28 2984457.612 2185584.968 2965590.012 2449659.923 2244666.608 2574487.533 2973023.841 1902131.387 0 0 6561786 4438868.154 0 0 11308057.85 0 2525279.815 2827217.326 2091855.438 0 0 0 2565856.513 0 0 6750940.286 1358766.358 3558233.676 2380588.327 1798587.235 1961115.872 2095512.171 0 5767150.838 0 0 2488592.998 2097618.968 0 0 0 0 2856974.712 0 0 2535684.182 4700878.742 0 1940655.114 1998859.743 0 2554847.759 0 2168269.952 0 0 0 2949644.367 - - - - - 1226.706 65.1 4 1226.8087_25.5 3243092.669 0 0 0 0 0 3351742.859 4919918.342 3890400.409 4404124.88 5664495.217 4997616.087 5222695.519 5551167.304 8483166.512 7143834.349 5524423.644 4642903.571 4409408.069 5332117.567 5362640.702 0 4781094.326 0 0 0 4350785.547 32735001.01 4555725.682 0 4200983.681 4137725.315 3828834.122 3414007.387 0 0 0 0 4496783.336 25347429.23 0 0 0 0 0 0 0 0 0 4531357.722 0 0 702836.8939 875139.2648 11573075.93 1403705.603 1075686.477 0 0 30324672.09 10328847.19 0 0 0 8132101.99 0 0 12210258.24 0 8052525.662 0 945196.2775 5693977.158 0 0 0 11949781.88 1213424.945 0 13597528.59 0 11369650.54 8964681.994 0 5759645 0 9900350.706 28204702.49 0 0 5324984.653 0 0 0 0 0 0 6086993.999 0 3210438.348 12162098.82 0 0 15538869.11 0 21911298.39 8223329.795 0 0 0 0 3831251.173 0 0 28357236.07 4807949.13 10577181.9 2708301.395 0 2599751.79 6647076.335 10377610.27 17399060.37 8655645.839 0 0 0 0 0 0 0 0 0 0 0 13872949.94 0 0 0 0 3208014.63 4038601.115 0 0 0 13286164.12 0 0 0 0 0 13720525.1 11834717.15 22341349.15 6898291.137 0 0 0 0 26076764.23 0 0 0 0 0 0 17387215.32 0 0 0 0 15158504.16 0 0 0 0 2511267.301 7573480.558 0 10383977.47 10882347.14 0 26072487.87 10838255.24 0 0 3495764.075 0 0 0 0 - - - - - 1226.8087 25.5 4 1227.8774_51.6 0 1955892.799 1126301.898 1126417.281 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 851708.6565 855420.7803 2160347.493 1720616.278 1548729.102 1379997.879 0 0 0 0 356039.6437 0 0 0 0 0 0 0 4015105.12 396191.0038 0 0 0 0 0 0 0 0 0 0 0 0 471578.3079 1301482.239 0 0 0 0 0 0 563712.1543 0 1391674.479 0 0 0 0 0 1403263.952 1348343 1428596.568 1385071.578 1250102.938 1380132.704 0 0 0 0 0 0 0 0 0 0 0 9111639.988 0 0 0 0 1378415.71 5738772.354 0 0 0 0 0 0 0 408229.8816 0 0 0 0 0 2590045.582 0 0 0 815996.1052 0 0 0 0 0 0 1185430.402 1263438.858 1716705.871 1571846.029 1586523.28 1773194.508 891881.4075 0 0 0 1905720.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1287061.739 1617856.079 1668957.982 2141143.879 0 - - - - - 1227.8774 51.6 4 1229.872_51.4 0 3758219.448 2151899.331 2309807.779 0 0 0 7365059.114 2567894.294 0 0 0 0 0 2817411.819 0 0 2131855.005 2135753.3 0 0 0 0 0 0 0 0 3681171.038 0 22764015.2 0 973375.6674 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1294102.861 1725576.449 3576616.855 2715008.639 1650459.595 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1206133.961 2237732.097 2380551.015 2205338.1 1826070.984 0 0 14878596.95 0 0 0 0 12462617.36 0 351410.7842 0 0 0 1131696.841 0 0 8480654.311 1072021.06 0 0 0 0 0 0 4358643.58 956537.8813 0 0 0 1285825.987 0 0 0 0 304514.5598 5924853.659 3004811.504 0 533040.9537 0 0 2018904.702 991404.2862 1934490.934 2160828.382 2149961.499 1586309.667 1624883.566 0 0 0 0 0 0 0 557671.9052 0 0 0 0 0 0 0 316854.9832 0 0 0 0 0 0 0 0 0 0 1920970.539 0 7565291.636 0 0 6138688.939 8841119.454 554242.5152 0 0 0 0 0 1377843.203 1339756.495 2224690.853 10810609.5 C11213 SDZ PSC 833;Valspodar;3-Keto-bmt(1)-val(2)-cyclosporin A M+NH4 Unique NA 1231.8711 51.5 4 1232.7182_65.3 0 0 0 0 9088979.112 1146851.847 6538630.985 3220444.272 2639881.981 2483283.002 3785140.882 3491367.364 2775562.214 2271650.6 0 1691303.771 13137201.77 0 0 4139018.035 0 3689415.698 0 1747330.794 7101207.621 0 2174304.449 0 2182862.789 0 2925760.69 0 2043596.461 2113096.342 2545379.272 0 0 2829507.805 4380436.876 5490633.172 5477719.936 2447874.878 2247811.839 5917632.296 0 0 0 0 0 0 11022111.57 0 0 0 8324970.882 0 0 2304049.202 0 0 3029238.901 0 3292486.005 2544490.637 2249318.928 1787605.882 2646098.022 0 1689495.066 0 2752624.405 2476999.067 0 0 3197346.526 0 0 0 0 0 0 6636421.636 0 8521752.504 3460531.355 0 0 2325346.995 0 0 0 0 12658689.47 0 0 0 0 0 12164571.62 0 0 0 2756836.519 5408806.156 2715311.8 3631703.998 0 0 2571725.048 0 2690486.164 5424193.947 5145395.051 0 0 2320639.429 2748107.956 0 0 2347117.683 0 0 2430638.6 2455362.339 6399386.949 2490785.078 0 2707202.5 0 0 2351722.205 2276444.868 0 3678464.879 2302464.644 1832464.8 4431244.253 5437797.967 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3964503.333 0 0 0 0 0 0 0 0 0 0 0 0 0 3721307.69 0 9432622.506 0 0 4622460.846 0 0 0 0 2900462.29 0 0 0 2862583.199 0 8574109.799 - - - - - 1232.7182 65.3 4 1233.8691_51.5 0 3177253.522 1780050.782 1580524.999 0 0 0 3294376.202 0 0 0 0 0 0 0 0 1181333.022 0 0 0 0 0 90818.51277 789009.2591 0 0 6454590.463 0 3056324.66 0 7006215.412 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1018860.145 1105049.588 2943878.787 3607767.652 1870620.742 2363285.906 0 0 0 5797483.415 6535803.541 548749.0287 0 0 0 0 0 0 0 0 0 0 0 0 0 2677773.206 0 0 0 0 0 0 0 0 0 0 0 0 0 6059767.106 0 938781.939 0 168212.3679 0 0 0 0 1312616.721 1427353.164 2688190.469 1962873.999 1534549.611 1486294.539 0 0 0 0 0 0 0 5359647.743 0 0 0 0 2656037.347 0 0 0 8505780.787 11623667.28 0 603673.484 0 0 0 0 2395206.909 0 0 0 0 0 0 0 0 0 0 887853.0408 0 0 4011381.287 0 0 732812.2092 1251094.851 1311796.108 2018277.436 1765434.566 2106939.584 1609893.433 0 0 5918812.542 0 293910.1483 0 0 0 0 0 0 0 0 232985.8582 0 0 0 0 0 0 0 289074.8703 0 0 0 9411022.258 0 0 0 0 0 0 2301110.653 0 2300822.889 0 0 1161709.521 0 1145233.68 772956.1421 1097451.129 0 - - - - - 1233.8691 51.5 4 1233.9505_52.2 0 0 0 0 0 433416.7749 295685.422 0 0 0 0 0 0 0 702216.0398 0 6703129.971 1523541.409 0 0 0 0 218964.3944 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1145009.758 0 0 0 0 0 0 0 0 0 0 0 0 0 1376887.023 1076454.663 2940569.605 2771797.785 4252547.038 1329273.905 2262345.781 1785787.843 2837732.332 5782169.911 0 0 1181785.167 1149359.521 1903085.24 812951.3936 1776423.401 1813727.228 1892114.273 0 1442413.877 1598268.542 0 0 0 2139705.782 0 75717.43252 1994173.353 1658933.222 2783798.574 0 0 9520875.504 0 453117.6828 0 0 1016482.731 0 0 854183.6122 0 0 0 0 0 0 1616436.95 785060.797 0 1810334.794 3172174.84 1227916.408 0 0 0 0 0 0 0 0 0 0 0 0 0 0 779956.2908 0 0 0 0 0 1794100.582 0 0 0 0 0 0 1583298.535 0 1565143.729 0 1127119.759 0 0 0 3830579.119 0 0 0 0 739129.2217 0 0 124119.735 0 0 0 1945273.838 0 758953.5358 0 0 3496232.311 0 0 0 0 0 0 0 2919711.023 2418517.438 125431.015 0 0 0 373047.0443 827801.3301 0 0 0 1279480.505 0 0 0 1673153.398 0 0 0 0 0 0 0 0 0 - - - - - 1233.9505 52.2 4 1235.9479_52.2 0 0 0 0 0 0 0 0 512754.2981 0 0 0 0 0 1279740.08 0 4336618.555 1606340.684 0 1898987.759 0 0 0 0 0 0 0 0 0 0 0 0 1797814.513 0 3795339.538 0 0 0 6113360.817 637174.2284 0 0 0 4266839.977 0 0 0 0 0 0 0 0 1519017.908 1331256.469 1157695.876 1879422.521 1431631.192 2424417.686 2345843.14 0 3075460.254 2567622.818 0 2363021.733 3835270.847 1740385.378 1109487.495 10048135.95 0 0 5238841.266 0 1203114.182 2619322.719 464854.253 0 0 1002311.454 0 1145542.275 0 0 0 0 19912.70336 0 0 0 1857204.426 0 2739573.348 0 0 0 0 8635298.335 0 0 0 0 916583.6077 2998869.603 0 1172291.851 0 2125040.143 0 0 0 0 0 1447952.535 0 9353069.126 4471183.679 0 0 0 0 0 1181238.545 1025542.149 0 0 0 0 0 0 0 0 0 0 0 0 0 518215.153 1031925.17 0 0 0 0 1659758.873 0 0 0 0 0 0 759636.925 1074765.504 0 1782437.291 0 1380846.898 0 0 0 0 0 0 7114756.814 0 0 0 0 773503.9135 0 1083295.12 0 0 0 1651586.334 0 4015566.545 0 0 0 1324794.28 0 1038650.255 0 3403707.521 2374460.881 0 0 2641413.474 0 0 0 0 0 - - - - - 1235.9479 52.2 4 1236.7356_65.6 7338162.09 5264738.59 5486272.982 4932829.419 6619139.029 9669787.95 4938882.011 7242028.038 10285289.85 10312205.2 9747794.673 11461625.02 7212053.034 9334115.91 7992658.287 10769656.58 10085297.13 9732281.303 11300273.2 10924959.05 9320205.573 12884999.29 5547045.075 10801650.85 8900258.816 10202591.93 10336044.69 7862378.883 11057031.3 10576104.82 10828720.37 11161021.15 7309054.843 11361478.04 11261521.84 9782214.054 9110837.583 8760311.655 7651910.57 11434551.28 7939122.68 11249354.47 10973167.95 12278943.91 6590870.386 4792678.194 3991492.637 3092355.566 3059072.788 5000226.531 4406846.563 5194613.521 7084559.56 6283684.867 9349221.454 11288621.18 10809300.38 11992443.74 11299965.36 7863798.8 10659564.19 13105537.5 10306445.9 9366813.054 9276679.186 11296142.79 9924586.683 7420088.162 10214381.65 5373243.466 9658921.746 10252624.24 4449454.265 7433731.426 11539906.42 10410159.99 11586894.19 7259143.423 10747139.49 7295536.818 7063375.582 12345247.15 11047374.73 11176155.23 10709647.34 9981920.488 10925075.35 8239562.154 9363880.059 8674807.48 10033142.83 10322478.35 7235588.407 5071094.712 4334516.661 3734265.871 3669967.636 2917338.909 4070548.352 5243385.413 3137437.582 8172573.362 5534893.65 9436145.426 9521987.994 11763452.14 11830856.29 12520840.06 11709477.53 9211826.654 6117784.943 10374583.39 12603541.36 8370280.033 9803124.833 11079170.44 11360551.91 6269878.801 10436683.91 12251128.21 5394982.927 7669534.524 11272415.73 8517146.971 11303372.78 11112254.19 10309862.86 8829577.358 11978326.25 7579415.661 11516740.69 8330271.025 6526099.857 7926177.557 10913743.94 11037085.53 7838554.882 8683481.352 9431185.69 10335234.27 7294994.877 6662025.696 5238391.354 4790175.45 3980857.522 2166145.28 5590916.089 5065120.769 4797820.067 5145003.191 12755527.13 9601240.718 8705577.286 7421271.092 9152238.061 8333725.035 10292061.93 11904495.52 10915569.58 7919210.353 11635004.45 10727096.43 10786424.13 10195113.31 11554958.99 8547446.037 11004578.76 7643750.311 5119329.218 11873027.12 11279169.28 8255850.146 8389962.612 4854119.187 11383135.63 11690335.07 12159242.83 9938459.234 8683626.859 8280285.697 8301505.523 10149459.74 10546318.7 10626729.46 10984774.43 6620442.214 9138758.649 3349426.245 4782215.433 4299111.336 7110226.814 C15752 Lienomycin M+Na Unique NA 1236.7356 65.6 4 1237.2374_65.4 9020739.816 0 0 0 4349203.694 0 0 0 3999035.171 1498428.233 0 0 0 12158328.81 0 2472644.725 11709905.44 16787090.03 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1117845.541 0 0 922488.284 0 0 18861410.38 0 0 0 11492648.83 0 0 0 0 0 0 0 0 0 0 0 0 2647186.518 0 0 0 0 0 7471338.163 0 0 0 0 0 0 0 0 0 0 0 0 5238671.77 0 2904142.495 4830047.091 2538875.299 10167573.9 0 2103527.733 0 4181899.169 0 2489450.306 0 0 0 7331012.592 2298428.623 0 6021119.033 0 0 0 0 0 0 7002839.489 2871613.219 0 6711366.385 0 0 0 0 1718401.779 0 0 0 0 0 0 0 0 0 0 0 0 0 12341377.08 3173873.499 0 0 0 2218879.103 0 0 0 0 0 0 0 0 4567871.113 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4402129.737 0 0 0 0 1432721.997 0 0 0 0 0 0 0 0 0 0 1078604.179 0 0 0 0 0 0 0 14783144.39 0 0 0 0 0 2842901.902 0 6080494.889 0 0 0 - - - - - 1237.2374 65.4 4 1237.7345_65.6 0 0 0 0 0 0 8597434.084 0 0 0 0 0 0 0 0 0 0 5247458.191 5465546.686 0 0 0 0 0 0 0 0 0 4442156.207 0 0 8707542.71 7426099.101 0 0 0 0 0 7707584.372 9205150.216 0 0 2519102.215 0 0 0 0 0 3842502.124 0 0 0 4649143.791 0 0 0 0 0 13272615.93 0 0 7948650.606 0 0 6177701.014 3830387.657 5102022.988 5452093.799 4076947.823 5487339.98 3852636.75 5822987.739 3776479.191 3916615.165 5091381.263 5251600.653 4018402.33 3929101.492 4977182.982 4265036.497 4503751.895 5606880.871 4265680.159 5639552.705 5555318.707 4979978.429 5429333.943 6319059.675 5299329.838 5576776.135 5853262.527 5579400.321 3985248.73 3988559.167 2131438.096 4295339.526 7814657.214 0 1959419.517 0 3553596.757 3571379.613 6705767.299 6920560.761 4945519.149 5420555.986 6592223.313 7293556.067 6836771.8 3723723.541 8983574.097 6724582.617 6937232.634 5243970.132 6425100.595 6762477.84 6202212.456 3052779.685 4030669.782 8322950.301 3666663.632 3074533.349 4529390.352 7895978.528 6586397.262 6624745.414 5049598.86 7532689.894 6783367.753 5350532.415 6065818.331 6439589.761 6400481.987 5480001.169 7249533.22 4196657.903 5586902.011 5765053.77 5830589.023 5234091.051 4485883.024 3691940.58 0 1111643.995 0 0 2509139.002 0 2093035.969 2879470.983 4687027.206 7217457.15 3645600.621 6023378.311 10192045.68 7338881.39 4114117.57 7534231.552 5463069.434 5365295.55 6716847.53 5651361.042 6132576.017 5180469.228 5953359.987 4800419.192 7092436.056 4640315.218 4375997.733 5594032.553 6813945.661 7243435.273 4811322.376 6139023.322 6778410.742 7019878.024 7937922.73 6040663.784 5321189.309 3586293.505 4588895.479 2646171.106 7381395.002 4114342.821 5784351.422 3711226.034 3708600.833 1978600.148 3208020.65 0 3558822.069 - - - - - 1237.7345 65.6 4 1238.7337_65.4 2430077.919 2028193.668 6536316.757 0 2978394.64 1941365.408 3105497.714 2475448.598 2629418.08 2686063.367 2978635.978 4850448.269 2492954.862 2975963.796 3204248.632 3152538.376 2591093.529 2116503.135 2336732.309 3006119.177 2630702.655 3011563.778 2039923.884 3172188.392 2660715.538 2694847.583 2994673.258 2757951.021 3077059.291 3094244.585 2675783.973 3595626.295 2393612.299 2399246.896 2968785.125 2894108.113 5765180.931 1797341.778 2417391.955 2360704.058 2955965.918 2860334.583 3313914.595 3266739.12 2665163.702 2219561.117 2155990.72 2044907.113 0 0 0 3334127.739 3018336.581 2463771.004 3571910.13 2505298.362 2867690.229 4306290.301 3463490.04 2799091.064 3415386.617 4046826.107 4961064.607 2047619.436 3024781.999 2131030.662 2478319.834 3716113.555 2499353.941 2453449.644 3381178.238 3351953.806 1519941.598 1092515.668 1856620.161 2414336.204 3589892.862 2495060.317 2680281.246 2745472.804 3938465.804 2934764.261 2698391.858 2255186.473 3092770.834 2519670.044 3618111.98 2815954.997 2883269.009 3471502.11 2912796.807 2675604.54 2258996.815 758124.5282 0 0 4983709.099 0 0 0 1962220.379 1217886.231 6753786.54 2851661.395 3205293.563 2997803.699 3811583.743 3243700.812 4173991.224 2201251.324 3245756.89 2899533.014 3660501.427 3314508.798 3671315.561 1490683.209 2692636.799 3296216.603 4478856.615 3676645.094 1678562.918 1725853.953 2747279.177 3262581.725 3011321.551 1983880.942 3209076.353 2430917.744 2914255.915 2542231.953 3520851.302 3373217.478 2938349.998 3128720.175 3344869.729 1670383.72 2695025.695 3394207.721 2966099.661 2829892.604 2149043.204 2117539.35 0 0 0 0 3304834.069 0 2410259.48 2155169.521 2465098.951 2802324.302 3861312.314 4487076.75 2763884.588 2296573.998 2640040.222 2870266.194 2790739.582 2627504.262 3846000.626 2980420.916 2901174.308 2907283.622 2793336.315 2595780.233 2668342.244 2210840.721 2009337.906 2264675.49 2652094.054 3092078.709 0 2851390.614 5972016.411 2509264.493 2992775.943 2963126.072 2774510.324 1964341.494 2727629.937 2768774.707 2518370.055 2399443.346 2344408.313 2285999.034 2327463.502 2815522.353 3114580.572 0 0 - - - - - 1238.7337 65.4 4 1241.7486_65.6 7318231.878 4824736.554 3804851.875 4038044.897 8799371.712 7456249.797 11407452.13 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